diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/.signac/config b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/.signac/config new file mode 100644 index 00000000..fb51c74d --- /dev/null +++ b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/.signac/config @@ -0,0 +1 @@ +schema_version = 2 diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/mdout.mdp b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/mdout.mdp deleted file mode 100644 index b451298d..00000000 --- a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/mdout.mdp +++ /dev/null @@ -1,330 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: tfobe (1000) -; On host: grays-peak -; At date: Tue Dec 6 16:17:52 2022 -; -; Created by: -; :-) GROMACS - gmx grompp, 2020.1-Ubuntu-2020.1-1 (-: -; -; Executable: /usr/bin/gmx -; Data prefix: /usr -; Working dir: /home/tfobe/Research/heteropolymer_simulations/simulations/terphenyl_mop/tetramer_remd/t_250_450/build_system -; Command line: -; gmx grompp -f em.mdp -p system.top -c solvated_tetramer_helix.gro -o em_solvated_helix -maxwarn 1 - -; VARIOUS PREPROCESSING OPTIONS -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = steep -; Start time and timestep in ps -tinit = 0 -dt = 0.001 -nsteps = -1 -; For exact run continuation or redoing part of a run -init-step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation-part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 100 -; group(s) for center of mass motion removal -comm-grps = - -; LANGEVIN DYNAMICS OPTIONS -; Friction coefficient (amu/ps) and random seed -bd-fric = 0 -ld-seed = -1 - -; ENERGY MINIMIZATION OPTIONS -; Force tolerance and initial step-size -emtol = 10 -emstep = 0.01 -; Max number of iterations in relax-shells -niter = 20 -; Step size (ps^2) for minimization of flexible constraints -fcstep = 0 -; Frequency of steepest descents steps when doing CG -nstcgsteep = 1000 -nbfgscorr = 10 - -; TEST PARTICLE INSERTION OPTIONS -rtpi = 0.05 - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 0 -nstvout = 0 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 1000 -nstcalcenergy = 100 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxout-compressed = 0 -compressed-x-precision = 1000 -; This selects the subset of atoms for the compressed -; trajectory file. You can select multiple groups. By -; default, all atoms will be written. -compressed-x-grps = -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (Verlet: particle based cut-offs) -cutoff-scheme = verlet -; nblist update frequency -nstlist = 40 -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic-molecules = no -; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-tolerance = 0.005 -; nblist cut-off -rlist = 1 -; long-range cut-off for switched potentials - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = Cut-off -coulomb-modifier = Potential-shift-Verlet -rcoulomb-switch = 0 -rcoulomb = 1 -; Relative dielectric constant for the medium and the reaction field -epsilon-r = 1 -epsilon-rf = 0 -; Method for doing Van der Waals -vdw-type = Cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw-switch = 0 -rvdw = 1 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = No -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier-nx = 0 -fourier-ny = 0 -fourier-nz = 0 -; EWALD/PME/PPPM parameters -pme-order = 4 -ewald-rtol = 1e-05 -ewald-rtol-lj = 0.001 -lj-pme-comb-rule = Geometric -ewald-geometry = 3d -epsilon-surface = 0 -implicit-solvent = no - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = No -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = -; Time constant (ps) and reference temperature (K) -tau-t = -ref-t = -; pressure coupling -pcoupl = No -pcoupltype = Isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau-p = 1 -compressibility = -ref-p = -; Scaling of reference coordinates, No, All or COM -refcoord-scaling = No - -; OPTIONS FOR QMMM calculations -QMMM = no -; Groups treated Quantum Mechanically -QMMM-grps = -; QM method -QMmethod = -; QMMM scheme -QMMMscheme = normal -; QM basisset -QMbasis = -; QM charge -QMcharge = -; QM multiplicity -QMmult = -; Surface Hopping -SH = -; CAS space options -CASorbitals = -CASelectrons = -SAon = -SAoff = -SAsteps = -; Scale factor for MM charges -MMChargeScaleFactor = 1 - -; SIMULATED ANNEALING -; Type of annealing for each temperature group (no/single/periodic) -annealing = -; Number of time points to use for specifying annealing in each group -annealing-npoints = -; List of times at the annealing points for each group -annealing-time = -; Temp. at each annealing point, for each group. -annealing-temp = - -; GENERATE VELOCITIES FOR STARTUP RUN -gen-vel = no -gen-temp = 300 -gen-seed = -1 - -; OPTIONS FOR BONDS -constraints = none -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall-type = 9-3 -wall-r-linpot = -1 -wall-atomtype = -wall-density = -wall-ewald-zfac = 3 - -; COM PULLING -pull = no - -; AWH biasing -awh = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; Group to display and/or manipulate in interactive MD session -IMD-group = - -; NMR refinement stuff -; Distance restraints type: No, Simple or Ensemble -disre = No -; Force weighting of pairs in one distance restraint: Conservative or Equal -disre-weighting = Conservative -; Use sqrt of the time averaged times the instantaneous violation -disre-mixed = no -disre-fc = 1000 -disre-tau = 0 -; Output frequency for pair distances to energy file -nstdisreout = 100 -; Orientation restraints: No or Yes -orire = no -; Orientation restraints force constant and tau for time averaging -orire-fc = 0 -orire-tau = 0 -orire-fitgrp = -; Output frequency for trace(SD) and S to energy file -nstorireout = 100 - -; Free energy variables -free-energy = no -couple-moltype = -couple-lambda0 = vdw-q -couple-lambda1 = vdw-q -couple-intramol = no -init-lambda = -1 -init-lambda-state = -1 -delta-lambda = 0 -nstdhdl = 50 -fep-lambdas = -mass-lambdas = -coul-lambdas = -vdw-lambdas = -bonded-lambdas = -restraint-lambdas = -temperature-lambdas = -calc-lambda-neighbors = 1 -init-lambda-weights = -dhdl-print-energy = no -sc-alpha = 0 -sc-power = 1 -sc-r-power = 6 -sc-sigma = 0.3 -sc-coul = no -separate-dhdl-file = yes -dhdl-derivatives = yes -dh_hist_size = 0 -dh_hist_spacing = 0.1 - -; Non-equilibrium MD stuff -acc-grps = -accelerate = -freezegrps = -freezedim = -cos-acceleration = 0 -deform = - -; simulated tempering variables -simulated-tempering = no -simulated-tempering-scaling = geometric -sim-temp-low = 300 -sim-temp-high = 300 - -; Ion/water position swapping for computational electrophysiology setups -; Swap positions along direction: no, X, Y, Z -swapcoords = no -adress = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 -userreal4 = 0 -; Electric fields -; Format for electric-field-x, etc. is: four real variables: -; amplitude (V/nm), frequency omega (1/ps), time for the pulse peak (ps), -; and sigma (ps) width of the pulse. Omega = 0 means static field, -; sigma = 0 means no pulse, leaving the field to be a cosine function. -electric-field-x = 0 0 0 0 -electric-field-y = 0 0 0 0 -electric-field-z = 0 0 0 0 - -; Density guided simulation -density-guided-simulation-active = false diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/cluster_-1.gro b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/cluster_-1.gro deleted file mode 100644 index d4c31b03..00000000 --- a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/cluster_-1.gro +++ /dev/null @@ -1,145000 +0,0 @@ -Generated with MDTraj, t= 6800.0 - 197 - 1TET C1 1 1.718 2.894 0.518 - 1TET O1 2 1.775 2.963 0.609 - 1TET C2 3 1.574 2.907 0.498 - 1TET C3 4 1.510 3.024 0.548 - 1TET C4 5 1.372 3.026 0.548 - 1TET C5 6 1.294 2.929 0.495 - 1TET C6 7 1.153 2.928 0.513 - 1TET C7 8 1.061 2.903 0.412 - 1TET C8 9 0.927 2.893 0.444 - 1TET C9 10 0.888 2.887 0.577 - 1TET O2 11 0.758 2.868 0.618 - 1TET C10 12 0.668 2.799 0.529 - 1TET C11 13 0.973 2.917 0.683 - 1TET C12 14 1.109 2.940 0.648 - 1TET C13 15 1.095 2.898 0.273 - 1TET C14 16 1.064 2.779 0.208 - 1TET C15 17 1.087 2.769 0.072 - 1TET C16 18 1.147 2.874 -0.002 - 1TET C17 19 1.173 2.994 0.060 - 1TET C18 20 1.147 3.004 0.199 - 1TET C19 21 1.233 3.112 -0.014 - 1TET N1 22 1.376 3.117 0.013 - 1TET C20 23 1.175 3.252 0.012 - 1TET C21 24 1.363 2.819 0.433 - 1TET C22 25 1.503 2.806 0.434 - 1TET H1 26 1.572 3.102 0.589 - 1TET H2 27 1.318 3.109 0.593 - 1TET H3 28 0.853 2.881 0.365 - 1TET H4 29 0.571 2.788 0.578 - 1TET H5 30 0.708 2.705 0.490 - 1TET H6 31 0.644 2.859 0.441 - 1TET H7 32 0.940 2.916 0.786 - 1TET H8 33 1.181 2.958 0.728 - 1TET H9 34 1.027 2.689 0.257 - 1TET H10 35 1.048 2.683 0.017 - 1TET H11 36 1.161 2.857 -0.108 - 1TET H12 37 1.180 3.092 0.254 - 1TET H13 38 1.216 3.088 -0.119 - 1TET H14 39 1.408 3.180 0.087 - 1TET H15 40 1.172 3.275 0.119 - 1TET H16 41 1.073 3.269 -0.023 - 1TET H17 42 1.235 3.332 -0.032 - 1TET H18 43 1.312 2.736 0.384 - 1TET H19 44 1.557 2.715 0.408 - 2TET C23 45 1.469 3.044 -0.062 - 2TET O3 46 1.431 2.989 -0.165 - 2TET C24 47 1.613 3.026 -0.016 - 2TET C25 48 1.651 3.047 0.118 - 2TET C26 49 1.783 3.029 0.157 - 2TET C27 50 1.888 2.984 0.068 - 2TET C28 51 2.030 2.966 0.114 - 2TET C29 52 2.107 2.850 0.084 - 2TET C30 53 2.245 2.857 0.112 - 2TET C31 54 2.303 2.963 0.183 - 2TET O4 55 2.440 2.954 0.201 - 2TET C32 56 2.486 3.005 0.328 - 2TET C33 57 2.221 3.071 0.222 - 2TET C34 58 2.085 3.071 0.190 - 2TET C35 59 2.056 2.738 0.009 - 2TET C36 60 2.121 2.690 -0.108 - 2TET C37 61 2.063 2.593 -0.187 - 2TET C38 62 1.943 2.537 -0.151 - 2TET C39 63 1.870 2.574 -0.039 - 2TET C40 64 1.931 2.676 0.040 - 2TET C41 65 1.732 2.516 -0.006 - 2TET N2 66 1.627 2.579 -0.087 - 2TET C42 67 1.694 2.539 0.148 - 2TET C43 68 1.846 2.958 -0.063 - 2TET C44 69 1.713 2.979 -0.105 - 2TET H20 70 1.573 3.063 0.192 - 2TET H21 71 1.811 3.032 0.262 - 2TET H22 72 2.303 2.771 0.082 - 2TET H23 73 2.591 3.037 0.331 - 2TET H24 74 2.469 2.932 0.408 - 2TET H25 75 2.430 3.092 0.363 - 2TET H26 76 2.261 3.162 0.266 - 2TET H27 77 2.021 3.155 0.214 - 2TET H28 78 2.212 2.737 -0.144 - 2TET H29 79 2.103 2.564 -0.284 - 2TET H30 80 1.904 2.466 -0.223 - 2TET H31 81 1.876 2.729 0.117 - 2TET H32 82 1.737 2.407 -0.013 - 2TET H33 83 1.628 2.678 -0.112 - 2TET H34 84 1.772 2.507 0.217 - 2TET H35 85 1.605 2.481 0.175 - 2TET H36 86 1.665 2.644 0.162 - 2TET H37 87 1.919 2.926 -0.137 - 2TET H38 88 1.677 2.949 -0.202 - 3TET C45 89 1.514 2.514 -0.140 - 3TET O5 90 1.508 2.391 -0.126 - 3TET C46 91 1.406 2.584 -0.214 - 3TET C47 92 1.424 2.712 -0.263 - 3TET C48 93 1.321 2.766 -0.347 - 3TET C49 94 1.205 2.700 -0.382 - 3TET C50 95 1.102 2.766 -0.463 - 3TET C51 96 1.132 2.816 -0.594 - 3TET C52 97 1.033 2.887 -0.664 - 3TET C53 98 0.902 2.905 -0.615 - 3TET O6 99 0.796 2.942 -0.692 - 3TET C54 100 0.821 3.010 -0.821 - 3TET C55 101 0.878 2.868 -0.481 - 3TET C56 102 0.974 2.793 -0.411 - 3TET C57 103 1.262 2.791 -0.666 - 3TET C58 104 1.304 2.661 -0.688 - 3TET C59 105 1.426 2.630 -0.745 - 3TET C60 106 1.511 2.731 -0.776 - 3TET C61 107 1.472 2.864 -0.763 - 3TET C62 108 1.343 2.893 -0.714 - 3TET C63 109 1.565 2.977 -0.800 - 3TET N3 110 1.581 3.062 -0.680 - 3TET C64 111 1.519 3.060 -0.914 - 3TET C65 112 1.190 2.573 -0.323 - 3TET C66 113 1.289 2.512 -0.242 - 3TET H39 114 1.512 2.773 -0.244 - 3TET H40 115 1.333 2.866 -0.386 - 3TET H41 116 1.059 2.911 -0.766 - 3TET H42 117 0.874 2.950 -0.895 - 3TET H43 118 0.879 3.102 -0.804 - 3TET H44 119 0.732 3.036 -0.879 - 3TET H45 120 0.782 2.880 -0.432 - 3TET H46 121 0.957 2.764 -0.308 - 3TET H47 122 1.240 2.579 -0.656 - 3TET H48 123 1.457 2.527 -0.755 - 3TET H49 124 1.611 2.711 -0.813 - 3TET H50 125 1.307 2.995 -0.707 - 3TET H51 126 1.661 2.935 -0.831 - 3TET H52 127 1.502 3.116 -0.643 - 3TET H53 128 1.424 3.112 -0.898 - 3TET H54 129 1.494 2.987 -0.991 - 3TET H55 130 1.601 3.127 -0.941 - 3TET H56 131 1.101 2.514 -0.341 - 3TET H57 132 1.272 2.408 -0.214 - 4TET C67 133 1.704 3.087 -0.623 - 4TET O7 134 1.808 3.038 -0.671 - 4TET C68 135 1.701 3.164 -0.497 - 4TET C69 136 1.816 3.221 -0.441 - 4TET C70 137 1.808 3.289 -0.322 - 4TET C71 138 1.690 3.306 -0.252 - 4TET C72 139 1.693 3.375 -0.118 - 4TET C73 140 1.599 3.479 -0.083 - 4TET C74 141 1.612 3.533 0.049 - 4TET C75 142 1.703 3.479 0.141 - 4TET O8 143 1.685 3.531 0.267 - 4TET C76 144 1.798 3.522 0.361 - 4TET C77 145 1.787 3.378 0.104 - 4TET C78 146 1.790 3.331 -0.026 - 4TET C79 147 1.488 3.529 -0.168 - 4TET C80 148 1.365 3.565 -0.111 - 4TET C81 149 1.260 3.617 -0.189 - 4TET C82 150 1.283 3.635 -0.327 - 4TET C83 151 1.403 3.600 -0.387 - 4TET C84 152 1.504 3.553 -0.305 - 4TET C85 153 1.405 3.593 -0.536 - 4TET N4 154 1.419 3.453 -0.578 - 4TET C86 155 1.524 3.664 -0.589 - 4TET C87 156 1.573 3.249 -0.302 - 4TET C88 157 1.585 3.168 -0.418 - 4TET H58 158 1.912 3.215 -0.491 - 4TET H59 159 1.895 3.336 -0.277 - 4TET H60 160 1.542 3.608 0.084 - 4TET H61 161 1.835 3.420 0.371 - 4TET H62 162 1.768 3.564 0.457 - 4TET H63 163 1.880 3.585 0.324 - 4TET H64 164 1.858 3.340 0.176 - 4TET H65 165 1.856 3.249 -0.052 - 4TET H66 166 1.340 3.558 -0.005 - 4TET H67 167 1.162 3.642 -0.149 - 4TET H68 168 1.198 3.675 -0.381 - 4TET H69 169 1.600 3.526 -0.349 - 4TET H70 170 1.319 3.639 -0.585 - 4TET H71 171 1.491 3.427 -0.645 - 4TET H72 172 1.613 3.606 -0.563 - 4TET H73 173 1.533 3.768 -0.553 - 4TET H74 174 1.518 3.661 -0.698 - 4TET H75 175 1.479 3.264 -0.250 - 4TET H76 176 1.496 3.110 -0.440 - 5CAP C89 177 1.919 2.810 0.452 - 5CAP O9 178 1.779 2.824 0.423 - 5CAP H77 179 1.972 2.904 0.438 - 5CAP H78 180 1.966 2.733 0.390 - 5CAP H79 181 1.934 2.776 0.555 - 6CAP C90 182 1.045 3.238 -0.611 - 6CAP C91 183 1.103 3.289 -0.480 - 6CAP C92 184 1.159 3.174 -0.401 - 6CAP C93 185 1.001 3.359 -0.390 - 6CAP O10 186 1.201 3.387 -0.515 - 6CAP C94 187 1.317 3.358 -0.571 - 6CAP O11 188 1.348 3.253 -0.624 - 6CAP H80 189 1.109 3.167 -0.665 - 6CAP H81 190 1.012 3.323 -0.672 - 6CAP H82 191 0.954 3.179 -0.593 - 6CAP H83 192 1.219 3.215 -0.318 - 6CAP H84 193 1.226 3.117 -0.466 - 6CAP H85 194 1.083 3.108 -0.359 - 6CAP H86 195 1.048 3.395 -0.297 - 6CAP H87 196 0.961 3.450 -0.436 - 6CAP H88 197 0.919 3.290 -0.371 - 4.31547 4.31547 4.31547 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 7000.0 - 197 - 1TET C1 1 1.624 2.896 0.494 - 1TET O1 2 1.691 2.979 0.543 - 1TET C2 3 1.473 2.914 0.502 - 1TET C3 4 1.415 3.024 0.572 - 1TET C4 5 1.276 3.044 0.579 - 1TET C5 6 1.193 2.953 0.515 - 1TET C6 7 1.049 2.968 0.517 - 1TET C7 8 0.969 2.944 0.400 - 1TET C8 9 0.828 2.955 0.419 - 1TET C9 10 0.771 2.995 0.540 - 1TET O2 11 0.640 3.025 0.547 - 1TET C10 12 0.553 2.960 0.449 - 1TET C11 13 0.846 3.014 0.655 - 1TET C12 14 0.989 2.995 0.642 - 1TET C13 15 1.023 2.910 0.272 - 1TET C14 16 1.011 2.780 0.222 - 1TET C15 17 1.058 2.738 0.099 - 1TET C16 18 1.128 2.829 0.024 - 1TET C17 19 1.150 2.961 0.066 - 1TET C18 20 1.097 3.003 0.196 - 1TET C19 21 1.217 3.057 -0.028 - 1TET N1 22 1.352 3.073 0.018 - 1TET C20 23 1.156 3.194 -0.035 - 1TET C21 24 1.252 2.841 0.449 - 1TET C22 25 1.387 2.818 0.445 - 1TET H1 26 1.484 3.092 0.620 - 1TET H2 27 1.231 3.130 0.627 - 1TET H3 28 0.769 2.939 0.330 - 1TET H4 29 0.584 2.856 0.434 - 1TET H5 30 0.552 3.012 0.353 - 1TET H6 31 0.450 2.964 0.486 - 1TET H7 32 0.800 3.047 0.748 - 1TET H8 33 1.049 3.014 0.729 - 1TET H9 34 0.960 2.706 0.284 - 1TET H10 35 1.041 2.636 0.069 - 1TET H11 36 1.166 2.795 -0.072 - 1TET H12 37 1.108 3.107 0.226 - 1TET H13 38 1.218 3.008 -0.126 - 1TET H14 39 1.375 3.084 0.117 - 1TET H15 40 1.159 3.236 0.067 - 1TET H16 41 1.052 3.197 -0.066 - 1TET H17 42 1.216 3.262 -0.095 - 1TET H18 43 1.195 2.757 0.411 - 1TET H19 44 1.421 2.734 0.384 - 2TET C23 45 1.459 3.031 -0.061 - 2TET O3 46 1.431 3.001 -0.172 - 2TET C24 47 1.596 3.014 -0.005 - 2TET C25 48 1.630 3.010 0.132 - 2TET C26 49 1.766 3.009 0.171 - 2TET C27 50 1.866 2.989 0.077 - 2TET C28 51 2.006 2.980 0.128 - 2TET C29 52 2.095 2.880 0.079 - 2TET C30 53 2.229 2.882 0.126 - 2TET C31 54 2.276 2.986 0.206 - 2TET O4 55 2.410 2.980 0.242 - 2TET C32 56 2.472 3.091 0.315 - 2TET C33 57 2.189 3.094 0.240 - 2TET C34 58 2.056 3.083 0.208 - 2TET C35 59 2.060 2.769 -0.007 - 2TET C36 60 2.152 2.743 -0.112 - 2TET C37 61 2.129 2.630 -0.195 - 2TET C38 62 2.023 2.547 -0.167 - 2TET C39 63 1.928 2.571 -0.068 - 2TET C40 64 1.948 2.684 0.013 - 2TET C41 65 1.818 2.475 -0.039 - 2TET N2 66 1.703 2.534 -0.100 - 2TET C42 67 1.798 2.457 0.110 - 2TET C43 68 1.831 2.989 -0.058 - 2TET C44 69 1.699 2.998 -0.099 - 2TET H20 70 1.559 3.010 0.214 - 2TET H21 71 1.781 2.997 0.278 - 2TET H22 72 2.295 2.799 0.108 - 2TET H23 73 2.568 3.061 0.357 - 2TET H24 74 2.407 3.127 0.396 - 2TET H25 75 2.492 3.174 0.246 - 2TET H26 76 2.229 3.178 0.296 - 2TET H27 77 1.989 3.159 0.246 - 2TET H28 78 2.236 2.811 -0.124 - 2TET H29 79 2.194 2.604 -0.278 - 2TET H30 80 2.009 2.463 -0.234 - 2TET H31 81 1.883 2.703 0.098 - 2TET H32 82 1.840 2.378 -0.082 - 2TET H33 83 1.716 2.630 -0.131 - 2TET H34 84 1.889 2.433 0.165 - 2TET H35 85 1.720 2.382 0.125 - 2TET H36 86 1.761 2.545 0.164 - 2TET H37 87 1.899 2.976 -0.142 - 2TET H38 88 1.671 3.008 -0.204 - 3TET C45 89 1.598 2.460 -0.147 - 3TET O5 90 1.595 2.340 -0.112 - 3TET C46 91 1.485 2.530 -0.214 - 3TET C47 92 1.497 2.660 -0.263 - 3TET C48 93 1.399 2.720 -0.333 - 3TET C49 94 1.277 2.653 -0.360 - 3TET C50 95 1.172 2.721 -0.437 - 3TET C51 96 1.185 2.799 -0.554 - 3TET C52 97 1.074 2.884 -0.595 - 3TET C53 98 0.952 2.882 -0.532 - 3TET O6 99 0.851 2.967 -0.579 - 3TET C54 100 0.727 2.946 -0.518 - 3TET C55 101 0.941 2.802 -0.412 - 3TET C56 102 1.047 2.714 -0.376 - 3TET C57 103 1.306 2.798 -0.641 - 3TET C58 104 1.365 2.675 -0.678 - 3TET C59 105 1.466 2.672 -0.778 - 3TET C60 106 1.517 2.789 -0.835 - 3TET C61 107 1.458 2.915 -0.795 - 3TET C62 108 1.356 2.914 -0.700 - 3TET C63 109 1.506 3.042 -0.853 - 3TET N3 110 1.555 3.130 -0.747 - 3TET C64 111 1.395 3.109 -0.923 - 3TET C65 112 1.257 2.523 -0.305 - 3TET C66 113 1.356 2.463 -0.232 - 3TET H39 114 1.583 2.725 -0.249 - 3TET H40 115 1.417 2.817 -0.378 - 3TET H41 116 1.075 2.931 -0.693 - 3TET H42 117 0.733 2.979 -0.414 - 3TET H43 118 0.684 2.846 -0.526 - 3TET H44 119 0.657 3.012 -0.571 - 3TET H45 120 0.842 2.790 -0.370 - 3TET H46 121 1.018 2.650 -0.293 - 3TET H47 122 1.320 2.583 -0.640 - 3TET H48 123 1.516 2.583 -0.816 - 3TET H49 124 1.602 2.780 -0.901 - 3TET H50 125 1.311 3.010 -0.675 - 3TET H51 126 1.590 3.027 -0.921 - 3TET H52 127 1.481 3.190 -0.709 - 3TET H53 128 1.434 3.203 -0.963 - 3TET H54 129 1.312 3.127 -0.855 - 3TET H55 130 1.359 3.049 -1.008 - 3TET H56 131 1.168 2.463 -0.320 - 3TET H57 132 1.346 2.366 -0.184 - 4TET C67 133 1.684 3.128 -0.694 - 4TET O7 134 1.777 3.072 -0.752 - 4TET C68 135 1.714 3.198 -0.565 - 4TET C69 136 1.842 3.256 -0.531 - 4TET C70 137 1.860 3.307 -0.407 - 4TET C71 138 1.770 3.297 -0.303 - 4TET C72 139 1.806 3.355 -0.174 - 4TET C73 140 1.722 3.446 -0.103 - 4TET C74 141 1.770 3.506 0.011 - 4TET C75 142 1.889 3.460 0.068 - 4TET O8 143 1.937 3.496 0.192 - 4TET C76 144 1.833 3.484 0.296 - 4TET C77 145 1.973 3.365 0.008 - 4TET C78 146 1.927 3.321 -0.117 - 4TET C79 147 1.586 3.482 -0.151 - 4TET C80 148 1.477 3.468 -0.066 - 4TET C81 149 1.345 3.490 -0.108 - 4TET C82 150 1.322 3.537 -0.237 - 4TET C83 151 1.426 3.564 -0.321 - 4TET C84 152 1.557 3.536 -0.280 - 4TET C85 153 1.398 3.607 -0.460 - 4TET N4 154 1.406 3.490 -0.552 - 4TET C86 155 1.490 3.727 -0.510 - 4TET C87 156 1.648 3.241 -0.335 - 4TET C88 157 1.616 3.193 -0.465 - 4TET H58 158 1.920 3.267 -0.606 - 4TET H59 159 1.960 3.339 -0.381 - 4TET H60 160 1.716 3.584 0.063 - 4TET H61 161 1.778 3.578 0.300 - 4TET H62 162 1.871 3.464 0.396 - 4TET H63 163 1.760 3.406 0.272 - 4TET H64 164 2.063 3.325 0.050 - 4TET H65 165 1.996 3.250 -0.162 - 4TET H66 166 1.499 3.427 0.032 - 4TET H67 167 1.265 3.479 -0.035 - 4TET H68 168 1.221 3.550 -0.274 - 4TET H69 169 1.637 3.563 -0.348 - 4TET H70 170 1.294 3.639 -0.472 - 4TET H71 171 1.490 3.470 -0.606 - 4TET H72 172 1.594 3.694 -0.505 - 4TET H73 173 1.473 3.810 -0.442 - 4TET H74 174 1.459 3.745 -0.613 - 4TET H75 175 1.574 3.237 -0.255 - 4TET H76 176 1.519 3.150 -0.488 - 5CAP C89 177 1.810 2.748 0.431 - 5CAP O9 178 1.671 2.791 0.418 - 5CAP H77 179 1.821 2.705 0.530 - 5CAP H78 180 1.875 2.835 0.423 - 5CAP H79 181 1.848 2.677 0.356 - 6CAP C90 182 1.039 3.257 -0.629 - 6CAP C91 183 1.104 3.290 -0.490 - 6CAP C92 184 1.173 3.169 -0.427 - 6CAP C93 185 0.993 3.340 -0.398 - 6CAP O10 186 1.199 3.403 -0.496 - 6CAP C94 187 1.311 3.397 -0.565 - 6CAP O11 188 1.346 3.309 -0.651 - 6CAP H80 189 1.002 3.349 -0.674 - 6CAP H81 190 0.955 3.186 -0.618 - 6CAP H82 191 1.112 3.215 -0.698 - 6CAP H83 192 1.106 3.084 -0.414 - 6CAP H84 193 1.212 3.197 -0.330 - 6CAP H85 194 1.262 3.137 -0.483 - 6CAP H86 195 0.927 3.257 -0.370 - 6CAP H87 196 1.039 3.388 -0.312 - 6CAP H88 197 0.930 3.420 -0.439 - 4.33294 4.33294 4.33294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 7400.0 - 197 - 1TET C1 1 1.154 2.131 0.235 - 1TET O1 2 1.057 2.054 0.250 - 1TET C2 3 1.150 2.265 0.299 - 1TET C3 4 1.228 2.371 0.243 - 1TET C4 5 1.209 2.504 0.279 - 1TET C5 6 1.114 2.532 0.380 - 1TET C6 7 1.103 2.671 0.431 - 1TET C7 8 1.082 2.790 0.356 - 1TET C8 9 1.084 2.911 0.417 - 1TET C9 10 1.117 2.925 0.554 - 1TET O2 11 1.107 3.053 0.605 - 1TET C10 12 1.107 3.055 0.748 - 1TET C11 13 1.146 2.804 0.622 - 1TET C12 14 1.135 2.682 0.564 - 1TET C13 15 1.059 2.788 0.210 - 1TET C14 16 0.957 2.693 0.160 - 1TET C15 17 0.922 2.697 0.021 - 1TET C16 18 0.992 2.788 -0.063 - 1TET C17 19 1.090 2.876 -0.014 - 1TET C18 20 1.122 2.880 0.120 - 1TET C19 21 1.155 2.981 -0.109 - 1TET N1 22 1.291 3.007 -0.062 - 1TET C20 23 1.077 3.111 -0.118 - 1TET C21 24 1.039 2.429 0.442 - 1TET C22 25 1.053 2.295 0.396 - 1TET H1 26 1.301 2.345 0.168 - 1TET H2 27 1.264 2.577 0.222 - 1TET H3 28 1.057 3.000 0.362 - 1TET H4 29 1.193 3.004 0.792 - 1TET H5 30 1.010 3.022 0.788 - 1TET H6 31 1.109 3.159 0.780 - 1TET H7 32 1.169 2.806 0.728 - 1TET H8 33 1.161 2.592 0.620 - 1TET H9 34 0.905 2.623 0.223 - 1TET H10 35 0.841 2.635 -0.016 - 1TET H11 36 0.961 2.790 -0.167 - 1TET H12 37 1.185 2.953 0.169 - 1TET H13 38 1.154 2.937 -0.208 - 1TET H14 39 1.309 3.083 0.004 - 1TET H15 40 1.087 3.177 -0.031 - 1TET H16 41 0.970 3.095 -0.129 - 1TET H17 42 1.117 3.165 -0.205 - 1TET H18 43 0.972 2.444 0.525 - 1TET H19 44 0.980 2.225 0.434 - 2TET C23 45 1.403 2.949 -0.109 - 2TET O3 46 1.394 2.866 -0.198 - 2TET C24 47 1.527 3.006 -0.065 - 2TET C25 48 1.535 3.065 0.057 - 2TET C26 49 1.657 3.105 0.110 - 2TET C27 50 1.775 3.093 0.041 - 2TET C28 51 1.907 3.129 0.109 - 2TET C29 52 2.015 3.043 0.091 - 2TET C30 53 2.139 3.091 0.143 - 2TET C31 54 2.154 3.214 0.211 - 2TET O4 55 2.275 3.257 0.254 - 2TET C32 56 2.292 3.393 0.290 - 2TET C33 57 2.039 3.289 0.228 - 2TET C34 58 1.919 3.255 0.173 - 2TET C35 59 2.022 2.901 0.052 - 2TET C36 60 2.118 2.856 -0.037 - 2TET C37 61 2.152 2.720 -0.062 - 2TET C38 62 2.078 2.627 0.004 - 2TET C39 63 1.967 2.663 0.085 - 2TET C40 64 1.945 2.802 0.116 - 2TET C41 65 1.882 2.559 0.148 - 2TET N2 66 1.754 2.553 0.084 - 2TET C42 67 1.860 2.582 0.295 - 2TET C43 68 1.767 3.031 -0.085 - 2TET C44 69 1.646 2.978 -0.135 - 2TET H20 70 1.448 3.078 0.121 - 2TET H21 71 1.651 3.140 0.212 - 2TET H22 72 2.225 3.027 0.122 - 2TET H23 73 2.223 3.411 0.373 - 2TET H24 74 2.279 3.461 0.207 - 2TET H25 75 2.392 3.413 0.330 - 2TET H26 76 2.037 3.382 0.284 - 2TET H27 77 1.827 3.313 0.164 - 2TET H28 78 2.175 2.929 -0.095 - 2TET H29 79 2.230 2.689 -0.130 - 2TET H30 80 2.103 2.523 -0.010 - 2TET H31 81 1.859 2.831 0.177 - 2TET H32 82 1.936 2.463 0.147 - 2TET H33 83 1.699 2.638 0.096 - 2TET H34 84 1.815 2.491 0.337 - 2TET H35 85 1.795 2.669 0.307 - 2TET H36 86 1.950 2.596 0.355 - 2TET H37 87 1.854 3.011 -0.147 - 2TET H38 88 1.644 2.914 -0.222 - 3TET C45 89 1.711 2.449 0.007 - 3TET O5 90 1.782 2.349 -0.012 - 3TET C46 91 1.569 2.446 -0.036 - 3TET C47 92 1.482 2.565 -0.039 - 3TET C48 93 1.349 2.558 -0.080 - 3TET C49 94 1.299 2.445 -0.122 - 3TET C50 95 1.158 2.430 -0.168 - 3TET C51 96 1.104 2.498 -0.279 - 3TET C52 97 0.968 2.479 -0.312 - 3TET C53 98 0.885 2.389 -0.244 - 3TET O6 99 0.759 2.392 -0.282 - 3TET C54 100 0.698 2.264 -0.312 - 3TET C55 101 0.937 2.314 -0.137 - 3TET C56 102 1.073 2.336 -0.101 - 3TET C57 103 1.190 2.577 -0.374 - 3TET C58 104 1.318 2.527 -0.428 - 3TET C59 105 1.386 2.597 -0.520 - 3TET C60 106 1.338 2.719 -0.573 - 3TET C61 107 1.213 2.774 -0.524 - 3TET C62 108 1.145 2.700 -0.426 - 3TET C63 109 1.165 2.910 -0.579 - 3TET N3 110 1.249 3.015 -0.514 - 3TET C64 111 1.017 2.936 -0.543 - 3TET C65 112 1.376 2.329 -0.123 - 3TET C66 113 1.506 2.329 -0.075 - 3TET H39 114 1.525 2.664 -0.027 - 3TET H40 115 1.283 2.642 -0.089 - 3TET H41 116 0.923 2.531 -0.397 - 3TET H42 117 0.701 2.201 -0.223 - 3TET H43 118 0.760 2.220 -0.391 - 3TET H44 119 0.595 2.287 -0.343 - 3TET H45 120 0.876 2.252 -0.073 - 3TET H46 121 1.123 2.274 -0.028 - 3TET H47 122 1.347 2.435 -0.379 - 3TET H48 123 1.483 2.563 -0.552 - 3TET H49 124 1.399 2.763 -0.650 - 3TET H50 125 1.046 2.732 -0.395 - 3TET H51 126 1.186 2.909 -0.687 - 3TET H52 127 1.288 2.995 -0.421 - 3TET H53 128 0.953 2.862 -0.591 - 3TET H54 129 0.980 3.032 -0.578 - 3TET H55 130 0.995 2.927 -0.436 - 3TET H56 131 1.325 2.241 -0.160 - 3TET H57 132 1.551 2.231 -0.084 - 4TET C67 133 1.298 3.126 -0.579 - 4TET O7 134 1.248 3.161 -0.685 - 4TET C68 135 1.392 3.215 -0.501 - 4TET C69 136 1.465 3.315 -0.566 - 4TET C70 137 1.559 3.392 -0.493 - 4TET C71 138 1.580 3.371 -0.357 - 4TET C72 139 1.675 3.449 -0.279 - 4TET C73 140 1.657 3.586 -0.254 - 4TET C74 141 1.744 3.650 -0.165 - 4TET C75 142 1.847 3.585 -0.096 - 4TET O8 143 1.927 3.667 -0.019 - 4TET C76 144 2.023 3.601 0.069 - 4TET C77 145 1.858 3.443 -0.118 - 4TET C78 146 1.773 3.377 -0.210 - 4TET C79 147 1.552 3.674 -0.314 - 4TET C80 148 1.421 3.632 -0.335 - 4TET C81 149 1.327 3.721 -0.382 - 4TET C82 150 1.367 3.841 -0.438 - 4TET C83 151 1.497 3.885 -0.424 - 4TET C84 152 1.590 3.799 -0.367 - 4TET C85 153 1.546 4.020 -0.471 - 4TET N4 154 1.690 4.033 -0.486 - 4TET C86 155 1.505 4.139 -0.377 - 4TET C87 156 1.517 3.267 -0.286 - 4TET C88 157 1.422 3.196 -0.362 - 4TET H58 158 1.440 3.331 -0.671 - 4TET H59 159 1.618 3.471 -0.537 - 4TET H60 160 1.737 3.758 -0.153 - 4TET H61 161 1.964 3.536 0.134 - 4TET H62 162 2.088 3.670 0.125 - 4TET H63 163 2.087 3.534 0.011 - 4TET H64 164 1.931 3.378 -0.071 - 4TET H65 165 1.784 3.270 -0.221 - 4TET H66 166 1.384 3.532 -0.317 - 4TET H67 167 1.224 3.694 -0.398 - 4TET H68 168 1.300 3.908 -0.487 - 4TET H69 169 1.695 3.822 -0.369 - 4TET H70 170 1.500 4.030 -0.570 - 4TET H71 171 1.745 4.042 -0.402 - 4TET H72 172 1.532 4.240 -0.411 - 4TET H73 173 1.555 4.127 -0.280 - 4TET H74 174 1.396 4.143 -0.370 - 4TET H75 175 1.527 3.240 -0.182 - 4TET H76 176 1.366 3.121 -0.306 - 5CAP C89 177 1.254 1.965 0.107 - 5CAP O9 178 1.263 2.097 0.166 - 5CAP H77 179 1.346 1.946 0.048 - 5CAP H78 180 1.167 1.956 0.041 - 5CAP H79 181 1.232 1.894 0.187 - 6CAP C90 182 1.876 3.866 -0.855 - 6CAP C91 183 1.778 3.985 -0.839 - 6CAP C92 184 1.668 3.984 -0.955 - 6CAP C93 185 1.854 4.116 -0.859 - 6CAP O10 186 1.707 3.974 -0.715 - 6CAP C94 187 1.770 4.000 -0.597 - 6CAP O11 188 1.891 4.005 -0.574 - 6CAP H80 189 1.957 3.868 -0.784 - 6CAP H81 190 1.920 3.866 -0.955 - 6CAP H82 191 1.820 3.772 -0.846 - 6CAP H83 192 1.590 3.910 -0.934 - 6CAP H84 193 1.713 3.951 -1.050 - 6CAP H85 194 1.620 4.082 -0.961 - 6CAP H86 195 1.782 4.199 -0.864 - 6CAP H87 196 1.923 4.136 -0.776 - 6CAP H88 197 1.909 4.123 -0.952 - 4.31774 4.31774 4.31774 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 7600.0 - 197 - 1TET C1 1 1.633 2.917 0.511 - 1TET O1 2 1.722 3.003 0.509 - 1TET C2 3 1.497 2.957 0.470 - 1TET C3 4 1.453 3.090 0.467 - 1TET C4 5 1.316 3.115 0.436 - 1TET C5 6 1.222 3.009 0.427 - 1TET C6 7 1.078 3.039 0.424 - 1TET C7 8 0.990 2.969 0.336 - 1TET C8 9 0.852 2.975 0.355 - 1TET C9 10 0.798 3.048 0.463 - 1TET O2 11 0.660 3.045 0.477 - 1TET C10 12 0.626 3.061 0.616 - 1TET C11 13 0.881 3.133 0.536 - 1TET C12 14 1.020 3.125 0.521 - 1TET C13 15 1.046 2.900 0.219 - 1TET C14 16 0.999 2.775 0.173 - 1TET C15 17 1.048 2.714 0.060 - 1TET C16 18 1.142 2.780 -0.022 - 1TET C17 19 1.183 2.909 0.023 - 1TET C18 20 1.137 2.970 0.136 - 1TET C19 21 1.276 2.979 -0.076 - 1TET N1 22 1.412 2.960 -0.021 - 1TET C20 23 1.247 3.137 -0.082 - 1TET C21 24 1.270 2.873 0.432 - 1TET C22 25 1.405 2.852 0.441 - 1TET H1 26 1.527 3.170 0.471 - 1TET H2 27 1.279 3.217 0.432 - 1TET H3 28 0.789 2.924 0.284 - 1TET H4 29 0.701 3.012 0.679 - 1TET H5 30 0.528 3.014 0.626 - 1TET H6 31 0.618 3.168 0.635 - 1TET H7 32 0.833 3.208 0.598 - 1TET H8 33 1.082 3.171 0.598 - 1TET H9 34 0.927 2.723 0.236 - 1TET H10 35 1.017 2.612 0.040 - 1TET H11 36 1.180 2.724 -0.107 - 1TET H12 37 1.179 3.067 0.161 - 1TET H13 38 1.266 2.935 -0.175 - 1TET H14 39 1.424 2.931 0.076 - 1TET H15 40 1.141 3.153 -0.103 - 1TET H16 41 1.305 3.180 -0.163 - 1TET H17 42 1.279 3.187 0.011 - 1TET H18 43 1.199 2.791 0.428 - 1TET H19 44 1.430 2.748 0.438 - 2TET C23 45 1.522 2.970 -0.103 - 2TET O3 46 1.504 2.982 -0.223 - 2TET C24 47 1.662 2.947 -0.051 - 2TET C25 48 1.687 2.934 0.085 - 2TET C26 49 1.819 2.905 0.130 - 2TET C27 50 1.924 2.898 0.042 - 2TET C28 51 2.057 2.865 0.098 - 2TET C29 52 2.131 2.751 0.063 - 2TET C30 53 2.257 2.737 0.115 - 2TET C31 54 2.311 2.827 0.210 - 2TET O4 55 2.429 2.789 0.259 - 2TET C32 56 2.497 2.882 0.347 - 2TET C33 57 2.236 2.939 0.246 - 2TET C34 58 2.117 2.963 0.184 - 2TET C35 59 2.077 2.654 -0.022 - 2TET C36 60 2.149 2.606 -0.128 - 2TET C37 61 2.110 2.491 -0.200 - 2TET C38 62 1.989 2.435 -0.171 - 2TET C39 63 1.905 2.488 -0.073 - 2TET C40 64 1.950 2.601 0.003 - 2TET C41 65 1.778 2.405 -0.041 - 2TET N2 66 1.670 2.484 -0.107 - 2TET C42 67 1.752 2.381 0.106 - 2TET C43 68 1.903 2.925 -0.096 - 2TET C44 69 1.771 2.953 -0.143 - 2TET H20 70 1.611 2.933 0.161 - 2TET H21 71 1.844 2.893 0.235 - 2TET H22 72 2.310 2.647 0.087 - 2TET H23 73 2.480 2.986 0.318 - 2TET H24 74 2.604 2.865 0.335 - 2TET H25 75 2.463 2.855 0.447 - 2TET H26 76 2.270 3.011 0.321 - 2TET H27 77 2.057 3.049 0.210 - 2TET H28 78 2.239 2.662 -0.154 - 2TET H29 79 2.169 2.443 -0.277 - 2TET H30 80 1.955 2.354 -0.233 - 2TET H31 81 1.893 2.633 0.090 - 2TET H32 82 1.780 2.309 -0.093 - 2TET H33 83 1.697 2.573 -0.152 - 2TET H34 84 1.845 2.350 0.156 - 2TET H35 85 1.681 2.301 0.128 - 2TET H36 86 1.720 2.471 0.159 - 2TET H37 87 1.993 2.932 -0.154 - 2TET H38 88 1.762 2.974 -0.249 - 3TET C45 89 1.543 2.438 -0.124 - 3TET O5 90 1.515 2.326 -0.088 - 3TET C46 91 1.446 2.512 -0.213 - 3TET C47 92 1.469 2.639 -0.263 - 3TET C48 93 1.380 2.701 -0.348 - 3TET C49 94 1.259 2.645 -0.385 - 3TET C50 95 1.165 2.719 -0.471 - 3TET C51 96 1.207 2.783 -0.592 - 3TET C52 97 1.108 2.836 -0.675 - 3TET C53 98 0.975 2.834 -0.651 - 3TET O6 99 0.895 2.897 -0.743 - 3TET C54 100 0.752 2.908 -0.726 - 3TET C55 101 0.931 2.773 -0.531 - 3TET C56 102 1.023 2.714 -0.446 - 3TET C57 103 1.348 2.793 -0.642 - 3TET C58 104 1.431 2.681 -0.654 - 3TET C59 105 1.555 2.696 -0.711 - 3TET C60 106 1.594 2.820 -0.755 - 3TET C61 107 1.516 2.935 -0.737 - 3TET C62 108 1.388 2.919 -0.685 - 3TET C63 109 1.578 3.066 -0.782 - 3TET N3 110 1.581 3.148 -0.660 - 3TET C64 111 1.506 3.134 -0.895 - 3TET C65 112 1.229 2.518 -0.335 - 3TET C66 113 1.321 2.452 -0.254 - 3TET H39 114 1.564 2.686 -0.241 - 3TET H40 115 1.406 2.802 -0.377 - 3TET H41 116 1.129 2.888 -0.768 - 3TET H42 117 0.730 2.954 -0.628 - 3TET H43 118 0.701 2.811 -0.738 - 3TET H44 119 0.718 2.972 -0.807 - 3TET H45 120 0.825 2.768 -0.509 - 3TET H46 121 0.981 2.664 -0.358 - 3TET H47 122 1.395 2.584 -0.622 - 3TET H48 123 1.619 2.610 -0.730 - 3TET H49 124 1.694 2.825 -0.799 - 3TET H50 125 1.323 3.002 -0.663 - 3TET H51 126 1.681 3.044 -0.814 - 3TET H52 127 1.490 3.155 -0.615 - 3TET H53 128 1.515 3.243 -0.891 - 3TET H54 129 1.399 3.110 -0.889 - 3TET H55 130 1.551 3.098 -0.988 - 3TET H56 131 1.133 2.473 -0.359 - 3TET H57 132 1.297 2.352 -0.222 - 4TET C67 133 1.672 3.248 -0.636 - 4TET O7 134 1.751 3.279 -0.727 - 4TET C68 135 1.674 3.328 -0.508 - 4TET C69 136 1.757 3.442 -0.503 - 4TET C70 137 1.788 3.505 -0.378 - 4TET C71 138 1.725 3.462 -0.256 - 4TET C72 139 1.758 3.530 -0.128 - 4TET C73 140 1.655 3.589 -0.047 - 4TET C74 141 1.694 3.663 0.068 - 4TET C75 142 1.827 3.678 0.114 - 4TET O8 143 1.845 3.749 0.235 - 4TET C76 144 1.985 3.762 0.287 - 4TET C77 145 1.926 3.629 0.029 - 4TET C78 146 1.891 3.556 -0.089 - 4TET C79 147 1.507 3.577 -0.081 - 4TET C80 148 1.419 3.557 0.025 - 4TET C81 149 1.281 3.551 0.010 - 4TET C82 150 1.224 3.546 -0.113 - 4TET C83 151 1.309 3.570 -0.229 - 4TET C84 152 1.449 3.588 -0.209 - 4TET C85 153 1.257 3.573 -0.366 - 4TET N4 154 1.306 3.470 -0.455 - 4TET C86 155 1.276 3.711 -0.437 - 4TET C87 156 1.643 3.353 -0.267 - 4TET C88 157 1.615 3.285 -0.387 - 4TET H58 158 1.796 3.491 -0.592 - 4TET H59 159 1.853 3.592 -0.387 - 4TET H60 160 1.626 3.713 0.137 - 4TET H61 161 1.985 3.794 0.392 - 4TET H62 162 2.040 3.835 0.227 - 4TET H63 163 2.037 3.667 0.281 - 4TET H64 164 2.032 3.642 0.052 - 4TET H65 165 1.973 3.521 -0.151 - 4TET H66 166 1.453 3.551 0.128 - 4TET H67 167 1.226 3.534 0.102 - 4TET H68 168 1.120 3.521 -0.134 - 4TET H69 169 1.509 3.602 -0.298 - 4TET H70 170 1.149 3.559 -0.353 - 4TET H71 171 1.404 3.443 -0.443 - 4TET H72 172 1.232 3.708 -0.536 - 4TET H73 173 1.380 3.736 -0.453 - 4TET H74 174 1.223 3.786 -0.376 - 4TET H75 175 1.607 3.314 -0.172 - 4TET H76 176 1.562 3.190 -0.383 - 5CAP C89 177 1.794 2.756 0.538 - 5CAP O9 178 1.657 2.791 0.539 - 5CAP H77 179 1.848 2.808 0.618 - 5CAP H78 180 1.848 2.778 0.446 - 5CAP H79 181 1.796 2.649 0.556 - 6CAP C90 182 1.045 3.202 -0.636 - 6CAP C91 183 1.038 3.224 -0.488 - 6CAP C92 184 1.074 3.102 -0.412 - 6CAP C93 185 0.887 3.241 -0.445 - 6CAP O10 186 1.104 3.347 -0.448 - 6CAP C94 187 1.237 3.355 -0.480 - 6CAP O11 188 1.310 3.267 -0.527 - 6CAP H80 189 0.970 3.134 -0.678 - 6CAP H81 190 1.142 3.154 -0.659 - 6CAP H82 191 1.028 3.295 -0.689 - 6CAP H83 192 1.180 3.079 -0.422 - 6CAP H84 193 1.021 3.016 -0.453 - 6CAP H85 194 1.054 3.108 -0.304 - 6CAP H86 195 0.841 3.315 -0.512 - 6CAP H87 196 0.818 3.157 -0.453 - 6CAP H88 197 0.880 3.273 -0.341 - 4.32585 4.32585 4.32585 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 7800.0 - 197 - 1TET C1 1 1.733 2.821 0.480 - 1TET O1 2 1.803 2.880 0.557 - 1TET C2 3 1.590 2.863 0.467 - 1TET C3 4 1.556 2.995 0.506 - 1TET C4 5 1.420 3.032 0.500 - 1TET C5 6 1.315 2.950 0.470 - 1TET C6 7 1.173 3.006 0.484 - 1TET C7 8 1.070 2.985 0.383 - 1TET C8 9 0.944 3.040 0.406 - 1TET C9 10 0.916 3.116 0.525 - 1TET O2 11 0.796 3.173 0.551 - 1TET C10 12 0.713 3.222 0.443 - 1TET C11 13 1.013 3.131 0.624 - 1TET C12 14 1.141 3.071 0.608 - 1TET C13 15 1.092 2.920 0.257 - 1TET C14 16 1.029 2.799 0.221 - 1TET C15 17 1.035 2.749 0.091 - 1TET C16 18 1.126 2.808 -0.003 - 1TET C17 19 1.194 2.927 0.032 - 1TET C18 20 1.175 2.984 0.162 - 1TET C19 21 1.287 2.977 -0.072 - 1TET N1 22 1.421 2.937 -0.032 - 1TET C20 23 1.278 3.132 -0.085 - 1TET C21 24 1.351 2.827 0.421 - 1TET C22 25 1.483 2.785 0.427 - 1TET H1 26 1.634 3.066 0.531 - 1TET H2 27 1.402 3.137 0.524 - 1TET H3 28 0.873 3.023 0.327 - 1TET H4 29 0.673 3.321 0.467 - 1TET H5 30 0.632 3.148 0.439 - 1TET H6 31 0.767 3.232 0.349 - 1TET H7 32 0.992 3.193 0.710 - 1TET H8 33 1.213 3.073 0.688 - 1TET H9 34 0.970 2.750 0.298 - 1TET H10 35 0.980 2.660 0.062 - 1TET H11 36 1.127 2.764 -0.102 - 1TET H12 37 1.220 3.079 0.188 - 1TET H13 38 1.269 2.931 -0.171 - 1TET H14 39 1.438 2.909 0.065 - 1TET H15 40 1.178 3.154 -0.123 - 1TET H16 41 1.352 3.162 -0.159 - 1TET H17 42 1.297 3.182 0.010 - 1TET H18 43 1.273 2.761 0.385 - 1TET H19 44 1.505 2.683 0.397 - 2TET C23 45 1.537 2.939 -0.111 - 2TET O3 46 1.521 2.981 -0.225 - 2TET C24 47 1.669 2.911 -0.060 - 2TET C25 48 1.693 2.922 0.075 - 2TET C26 49 1.818 2.895 0.126 - 2TET C27 50 1.922 2.854 0.046 - 2TET C28 51 2.052 2.829 0.097 - 2TET C29 52 2.135 2.716 0.069 - 2TET C30 53 2.272 2.718 0.103 - 2TET C31 54 2.330 2.831 0.172 - 2TET O4 55 2.457 2.818 0.219 - 2TET C32 56 2.472 2.815 0.362 - 2TET C33 57 2.247 2.937 0.205 - 2TET C34 58 2.111 2.937 0.164 - 2TET C35 59 2.081 2.596 0.006 - 2TET C36 60 2.157 2.534 -0.094 - 2TET C37 61 2.109 2.417 -0.161 - 2TET C38 62 1.983 2.367 -0.124 - 2TET C39 63 1.913 2.429 -0.023 - 2TET C40 64 1.963 2.539 0.043 - 2TET C41 65 1.778 2.373 0.010 - 2TET N2 66 1.677 2.448 -0.072 - 2TET C42 67 1.749 2.383 0.156 - 2TET C43 68 1.901 2.850 -0.092 - 2TET C44 69 1.774 2.879 -0.146 - 2TET H20 70 1.615 2.951 0.144 - 2TET H21 71 1.829 2.906 0.233 - 2TET H22 72 2.334 2.630 0.090 - 2TET H23 73 2.573 2.784 0.390 - 2TET H24 74 2.406 2.747 0.417 - 2TET H25 75 2.464 2.915 0.407 - 2TET H26 76 2.277 3.029 0.255 - 2TET H27 77 2.047 3.020 0.190 - 2TET H28 78 2.250 2.579 -0.128 - 2TET H29 79 2.163 2.378 -0.246 - 2TET H30 80 1.938 2.284 -0.178 - 2TET H31 81 1.909 2.590 0.121 - 2TET H32 82 1.779 2.266 -0.014 - 2TET H33 83 1.706 2.540 -0.107 - 2TET H34 84 1.842 2.359 0.209 - 2TET H35 85 1.674 2.312 0.193 - 2TET H36 86 1.728 2.484 0.195 - 2TET H37 87 1.987 2.830 -0.155 - 2TET H38 88 1.758 2.870 -0.253 - 3TET C45 89 1.561 2.393 -0.118 - 3TET O5 90 1.542 2.281 -0.075 - 3TET C46 91 1.466 2.467 -0.202 - 3TET C47 92 1.501 2.599 -0.233 - 3TET C48 93 1.412 2.676 -0.311 - 3TET C49 94 1.285 2.629 -0.353 - 3TET C50 95 1.181 2.706 -0.425 - 3TET C51 96 1.206 2.797 -0.533 - 3TET C52 97 1.098 2.868 -0.594 - 3TET C53 98 0.968 2.835 -0.557 - 3TET O6 99 0.851 2.886 -0.608 - 3TET C54 100 0.831 2.895 -0.752 - 3TET C55 101 0.950 2.742 -0.457 - 3TET C56 102 1.051 2.681 -0.391 - 3TET C57 103 1.340 2.818 -0.593 - 3TET C58 104 1.419 2.707 -0.628 - 3TET C59 105 1.545 2.716 -0.686 - 3TET C60 106 1.588 2.837 -0.725 - 3TET C61 107 1.513 2.957 -0.695 - 3TET C62 108 1.388 2.945 -0.634 - 3TET C63 109 1.561 3.088 -0.748 - 3TET N3 110 1.572 3.185 -0.642 - 3TET C64 111 1.469 3.154 -0.853 - 3TET C65 112 1.253 2.496 -0.315 - 3TET C66 113 1.343 2.419 -0.241 - 3TET H39 114 1.593 2.648 -0.203 - 3TET H40 115 1.438 2.776 -0.343 - 3TET H41 116 1.123 2.936 -0.675 - 3TET H42 117 0.925 2.914 -0.803 - 3TET H43 118 0.760 2.973 -0.781 - 3TET H44 119 0.787 2.799 -0.781 - 3TET H45 120 0.852 2.722 -0.417 - 3TET H46 121 1.026 2.612 -0.311 - 3TET H47 122 1.391 2.603 -0.609 - 3TET H48 123 1.601 2.627 -0.716 - 3TET H49 124 1.676 2.847 -0.790 - 3TET H50 125 1.332 3.036 -0.614 - 3TET H51 126 1.657 3.079 -0.798 - 3TET H52 127 1.488 3.189 -0.584 - 3TET H53 128 1.394 3.212 -0.800 - 3TET H54 129 1.418 3.079 -0.915 - 3TET H55 130 1.529 3.222 -0.916 - 3TET H56 131 1.164 2.444 -0.350 - 3TET H57 132 1.312 2.322 -0.205 - 4TET C67 133 1.677 3.267 -0.606 - 4TET O7 134 1.772 3.288 -0.680 - 4TET C68 135 1.669 3.348 -0.485 - 4TET C69 136 1.741 3.469 -0.462 - 4TET C70 137 1.737 3.543 -0.339 - 4TET C71 138 1.670 3.485 -0.236 - 4TET C72 139 1.655 3.551 -0.102 - 4TET C73 140 1.535 3.589 -0.043 - 4TET C74 141 1.531 3.646 0.087 - 4TET C75 142 1.652 3.678 0.150 - 4TET O8 143 1.632 3.733 0.274 - 4TET C76 144 1.731 3.816 0.336 - 4TET C77 145 1.774 3.652 0.089 - 4TET C78 146 1.774 3.586 -0.036 - 4TET C79 147 1.403 3.576 -0.109 - 4TET C80 148 1.294 3.528 -0.036 - 4TET C81 149 1.168 3.515 -0.101 - 4TET C82 150 1.147 3.548 -0.237 - 4TET C83 151 1.254 3.605 -0.303 - 4TET C84 152 1.377 3.612 -0.240 - 4TET C85 153 1.251 3.629 -0.451 - 4TET N4 154 1.310 3.514 -0.509 - 4TET C86 155 1.329 3.750 -0.492 - 4TET C87 156 1.591 3.373 -0.261 - 4TET C88 157 1.596 3.300 -0.378 - 4TET H58 158 1.805 3.508 -0.540 - 4TET H59 159 1.779 3.642 -0.332 - 4TET H60 160 1.437 3.678 0.130 - 4TET H61 161 1.750 3.897 0.265 - 4TET H62 162 1.822 3.759 0.358 - 4TET H63 163 1.697 3.850 0.434 - 4TET H64 164 1.870 3.682 0.131 - 4TET H65 165 1.870 3.573 -0.085 - 4TET H66 166 1.307 3.492 0.066 - 4TET H67 167 1.091 3.466 -0.043 - 4TET H68 168 1.052 3.529 -0.286 - 4TET H69 169 1.468 3.644 -0.289 - 4TET H70 170 1.149 3.643 -0.488 - 4TET H71 171 1.397 3.480 -0.467 - 4TET H72 172 1.300 3.834 -0.428 - 4TET H73 173 1.304 3.765 -0.598 - 4TET H74 174 1.436 3.729 -0.482 - 4TET H75 175 1.531 3.334 -0.178 - 4TET H76 176 1.540 3.207 -0.380 - 5CAP C89 177 1.881 2.627 0.461 - 5CAP O9 178 1.771 2.703 0.416 - 5CAP H77 179 1.975 2.669 0.423 - 5CAP H78 180 1.881 2.523 0.430 - 5CAP H79 181 1.890 2.623 0.571 - 6CAP C90 182 1.045 3.258 -0.733 - 6CAP C91 183 1.024 3.315 -0.594 - 6CAP C92 184 1.030 3.207 -0.489 - 6CAP C93 185 0.878 3.369 -0.588 - 6CAP O10 186 1.108 3.430 -0.565 - 6CAP C94 187 1.237 3.408 -0.554 - 6CAP O11 188 1.298 3.302 -0.567 - 6CAP H80 189 0.970 3.182 -0.758 - 6CAP H81 190 1.141 3.209 -0.740 - 6CAP H82 191 1.041 3.338 -0.808 - 6CAP H83 192 0.960 3.128 -0.516 - 6CAP H84 193 1.003 3.245 -0.390 - 6CAP H85 194 1.127 3.159 -0.474 - 6CAP H86 195 0.857 3.443 -0.666 - 6CAP H87 196 0.814 3.282 -0.611 - 6CAP H88 197 0.860 3.408 -0.488 - 4.30876 4.30876 4.30876 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8200.0 - 197 - 1TET C1 1 1.212 2.086 0.231 - 1TET O1 2 1.157 1.985 0.266 - 1TET C2 3 1.176 2.214 0.296 - 1TET C3 4 1.232 2.337 0.246 - 1TET C4 5 1.207 2.459 0.309 - 1TET C5 6 1.128 2.458 0.422 - 1TET C6 7 1.098 2.583 0.495 - 1TET C7 8 1.043 2.695 0.431 - 1TET C8 9 1.030 2.812 0.498 - 1TET C9 10 1.068 2.830 0.634 - 1TET O2 11 1.054 2.960 0.683 - 1TET C10 12 1.089 2.978 0.821 - 1TET C11 13 1.111 2.710 0.704 - 1TET C12 14 1.133 2.591 0.628 - 1TET C13 15 1.008 2.697 0.285 - 1TET C14 16 0.918 2.610 0.229 - 1TET C15 17 0.874 2.625 0.094 - 1TET C16 18 0.930 2.724 0.013 - 1TET C17 19 1.044 2.791 0.057 - 1TET C18 20 1.070 2.786 0.196 - 1TET C19 21 1.117 2.874 -0.041 - 1TET N1 22 1.256 2.890 0.001 - 1TET C20 23 1.056 3.010 -0.065 - 1TET C21 24 1.074 2.339 0.473 - 1TET C22 25 1.096 2.218 0.406 - 1TET H1 26 1.295 2.336 0.158 - 1TET H2 27 1.256 2.548 0.270 - 1TET H3 28 1.004 2.907 0.453 - 1TET H4 29 1.061 3.080 0.848 - 1TET H5 30 1.198 2.971 0.827 - 1TET H6 31 1.043 2.911 0.893 - 1TET H7 32 1.130 2.706 0.811 - 1TET H8 33 1.172 2.500 0.676 - 1TET H9 34 0.870 2.535 0.289 - 1TET H10 35 0.800 2.553 0.062 - 1TET H11 36 0.904 2.734 -0.093 - 1TET H12 37 1.151 2.844 0.238 - 1TET H13 38 1.118 2.813 -0.132 - 1TET H14 39 1.272 2.881 0.101 - 1TET H15 40 1.059 3.070 0.026 - 1TET H16 41 0.952 3.009 -0.096 - 1TET H17 42 1.105 3.069 -0.143 - 1TET H18 43 1.026 2.342 0.570 - 1TET H19 44 1.048 2.130 0.446 - 2TET C23 45 1.360 2.926 -0.080 - 2TET O3 46 1.354 2.917 -0.203 - 2TET C24 47 1.494 2.968 -0.019 - 2TET C25 48 1.494 3.044 0.100 - 2TET C26 49 1.612 3.095 0.161 - 2TET C27 50 1.733 3.086 0.096 - 2TET C28 51 1.857 3.152 0.155 - 2TET C29 52 1.989 3.095 0.150 - 2TET C30 53 2.105 3.167 0.197 - 2TET C31 54 2.081 3.300 0.247 - 2TET O4 55 2.176 3.387 0.297 - 2TET C32 56 2.316 3.366 0.252 - 2TET C33 57 1.951 3.351 0.249 - 2TET C34 58 1.839 3.278 0.212 - 2TET C35 59 2.016 2.958 0.099 - 2TET C36 60 2.123 2.925 0.016 - 2TET C37 61 2.150 2.796 -0.034 - 2TET C38 62 2.068 2.690 0.021 - 2TET C39 63 1.958 2.717 0.103 - 2TET C40 64 1.938 2.850 0.133 - 2TET C41 65 1.878 2.605 0.165 - 2TET N2 66 1.751 2.591 0.096 - 2TET C42 67 1.850 2.626 0.310 - 2TET C43 68 1.734 3.020 -0.032 - 2TET C44 69 1.616 2.957 -0.089 - 2TET H20 70 1.402 3.057 0.155 - 2TET H21 71 1.604 3.151 0.254 - 2TET H22 72 2.205 3.125 0.199 - 2TET H23 73 2.355 3.267 0.277 - 2TET H24 74 2.379 3.436 0.307 - 2TET H25 75 2.323 3.385 0.145 - 2TET H26 76 1.931 3.450 0.290 - 2TET H27 77 1.741 3.326 0.217 - 2TET H28 78 2.188 3.006 -0.017 - 2TET H29 79 2.237 2.778 -0.096 - 2TET H30 80 2.091 2.588 -0.010 - 2TET H31 81 1.856 2.870 0.202 - 2TET H32 82 1.933 2.511 0.155 - 2TET H33 83 1.719 2.665 0.034 - 2TET H34 84 1.941 2.658 0.362 - 2TET H35 85 1.811 2.538 0.363 - 2TET H36 86 1.771 2.696 0.337 - 2TET H37 87 1.830 3.020 -0.083 - 2TET H38 88 1.623 2.905 -0.183 - 3TET C45 89 1.682 2.473 0.073 - 3TET O5 90 1.723 2.364 0.114 - 3TET C46 91 1.554 2.469 0.001 - 3TET C47 92 1.483 2.583 -0.031 - 3TET C48 93 1.356 2.567 -0.091 - 3TET C49 94 1.305 2.444 -0.124 - 3TET C50 95 1.166 2.434 -0.177 - 3TET C51 96 1.114 2.520 -0.281 - 3TET C52 97 0.975 2.513 -0.306 - 3TET C53 98 0.887 2.432 -0.236 - 3TET O6 99 0.755 2.455 -0.266 - 3TET C54 100 0.656 2.361 -0.212 - 3TET C55 101 0.939 2.347 -0.138 - 3TET C56 102 1.073 2.352 -0.105 - 3TET C57 103 1.201 2.614 -0.362 - 3TET C58 104 1.328 2.576 -0.416 - 3TET C59 105 1.400 2.658 -0.499 - 3TET C60 106 1.339 2.778 -0.541 - 3TET C61 107 1.215 2.821 -0.497 - 3TET C62 108 1.142 2.740 -0.401 - 3TET C63 109 1.165 2.956 -0.530 - 3TET N3 110 1.246 3.058 -0.469 - 3TET C64 111 1.020 2.987 -0.479 - 3TET C65 112 1.381 2.329 -0.103 - 3TET C66 113 1.499 2.345 -0.033 - 3TET H39 114 1.530 2.679 -0.012 - 3TET H40 115 1.297 2.656 -0.110 - 3TET H41 116 0.939 2.568 -0.392 - 3TET H42 117 0.675 2.362 -0.105 - 3TET H43 118 0.658 2.262 -0.260 - 3TET H44 119 0.556 2.402 -0.228 - 3TET H45 120 0.881 2.275 -0.082 - 3TET H46 121 1.099 2.284 -0.026 - 3TET H47 122 1.365 2.475 -0.396 - 3TET H48 123 1.493 2.623 -0.542 - 3TET H49 124 1.394 2.841 -0.612 - 3TET H50 125 1.042 2.768 -0.369 - 3TET H51 126 1.175 2.964 -0.639 - 3TET H52 127 1.297 3.029 -0.386 - 3TET H53 128 0.955 2.914 -0.527 - 3TET H54 129 0.993 3.085 -0.516 - 3TET H55 130 1.020 2.988 -0.370 - 3TET H56 131 1.349 2.232 -0.139 - 3TET H57 132 1.550 2.254 -0.004 - 4TET C67 133 1.298 3.171 -0.529 - 4TET O7 134 1.268 3.207 -0.645 - 4TET C68 135 1.408 3.246 -0.463 - 4TET C69 136 1.499 3.331 -0.526 - 4TET C70 137 1.587 3.408 -0.455 - 4TET C71 138 1.592 3.401 -0.313 - 4TET C72 139 1.700 3.474 -0.236 - 4TET C73 140 1.725 3.610 -0.247 - 4TET C74 141 1.832 3.666 -0.184 - 4TET C75 142 1.925 3.589 -0.116 - 4TET O8 143 2.035 3.651 -0.064 - 4TET C76 144 2.146 3.581 -0.008 - 4TET C77 145 1.899 3.453 -0.099 - 4TET C78 146 1.788 3.398 -0.160 - 4TET C79 147 1.627 3.697 -0.321 - 4TET C80 148 1.487 3.681 -0.297 - 4TET C81 149 1.399 3.753 -0.374 - 4TET C82 150 1.445 3.834 -0.480 - 4TET C83 151 1.583 3.853 -0.497 - 4TET C84 152 1.672 3.787 -0.419 - 4TET C85 153 1.626 3.949 -0.607 - 4TET N4 154 1.723 3.888 -0.699 - 4TET C86 155 1.680 4.083 -0.553 - 4TET C87 156 1.517 3.304 -0.249 - 4TET C88 157 1.421 3.234 -0.322 - 4TET H58 158 1.500 3.339 -0.634 - 4TET H59 159 1.643 3.483 -0.509 - 4TET H60 160 1.848 3.773 -0.188 - 4TET H61 161 2.108 3.541 0.086 - 4TET H62 162 2.231 3.646 0.011 - 4TET H63 163 2.187 3.495 -0.063 - 4TET H64 164 1.960 3.382 -0.043 - 4TET H65 165 1.770 3.292 -0.152 - 4TET H66 166 1.447 3.616 -0.221 - 4TET H67 167 1.291 3.743 -0.363 - 4TET H68 168 1.371 3.881 -0.544 - 4TET H69 169 1.779 3.803 -0.426 - 4TET H70 170 1.537 3.973 -0.666 - 4TET H71 171 1.775 3.811 -0.656 - 4TET H72 172 1.673 4.159 -0.631 - 4TET H73 173 1.785 4.072 -0.523 - 4TET H74 174 1.623 4.109 -0.464 - 4TET H75 175 1.526 3.291 -0.141 - 4TET H76 176 1.349 3.173 -0.267 - 5CAP C89 177 1.274 1.989 0.024 - 5CAP O9 178 1.296 2.090 0.124 - 5CAP H77 179 1.170 1.990 -0.011 - 5CAP H78 180 1.307 1.897 0.072 - 5CAP H79 181 1.341 2.016 -0.058 - 6CAP C90 182 1.664 3.920 -1.127 - 6CAP C91 183 1.707 4.045 -1.042 - 6CAP C92 184 1.621 4.168 -1.082 - 6CAP C93 185 1.851 4.090 -1.073 - 6CAP O10 186 1.684 4.017 -0.901 - 6CAP C94 187 1.748 3.921 -0.833 - 6CAP O11 188 1.826 3.839 -0.873 - 6CAP H80 189 1.566 3.883 -1.094 - 6CAP H81 190 1.733 3.835 -1.118 - 6CAP H82 191 1.656 3.947 -1.233 - 6CAP H83 192 1.613 4.187 -1.189 - 6CAP H84 193 1.660 4.250 -1.023 - 6CAP H85 194 1.517 4.145 -1.052 - 6CAP H86 195 1.913 4.000 -1.063 - 6CAP H87 196 1.864 4.130 -1.174 - 6CAP H88 197 1.875 4.173 -1.005 - 4.31894 4.31894 4.31894 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10800.0 - 197 - 1TET C1 1 1.140 2.115 0.374 - 1TET O1 2 1.074 2.024 0.429 - 1TET C2 3 1.135 2.248 0.433 - 1TET C3 4 1.218 2.349 0.393 - 1TET C4 5 1.199 2.478 0.450 - 1TET C5 6 1.101 2.508 0.542 - 1TET C6 7 1.076 2.642 0.583 - 1TET C7 8 1.057 2.747 0.491 - 1TET C8 9 1.042 2.878 0.541 - 1TET C9 10 1.046 2.910 0.678 - 1TET O2 11 1.033 3.043 0.719 - 1TET C10 12 1.006 3.070 0.856 - 1TET C11 13 1.069 2.803 0.771 - 1TET C12 14 1.078 2.674 0.721 - 1TET C13 15 1.028 2.723 0.341 - 1TET C14 16 0.947 2.619 0.296 - 1TET C15 17 0.928 2.596 0.158 - 1TET C16 18 0.992 2.685 0.069 - 1TET C17 19 1.067 2.789 0.111 - 1TET C18 20 1.081 2.814 0.250 - 1TET C19 21 1.111 2.891 0.005 - 1TET N1 22 1.243 2.925 0.041 - 1TET C20 23 1.014 3.014 0.022 - 1TET C21 24 1.020 2.400 0.585 - 1TET C22 25 1.038 2.271 0.535 - 1TET H1 26 1.303 2.337 0.326 - 1TET H2 27 1.263 2.560 0.420 - 1TET H3 28 1.020 2.963 0.476 - 1TET H4 29 0.915 3.017 0.888 - 1TET H5 30 0.985 3.177 0.872 - 1TET H6 31 1.088 3.042 0.922 - 1TET H7 32 1.084 2.823 0.877 - 1TET H8 33 1.101 2.600 0.798 - 1TET H9 34 0.909 2.546 0.368 - 1TET H10 35 0.866 2.512 0.130 - 1TET H11 36 0.987 2.664 -0.038 - 1TET H12 37 1.135 2.905 0.277 - 1TET H13 38 1.102 2.849 -0.096 - 1TET H14 39 1.268 2.938 0.138 - 1TET H15 40 1.021 3.048 0.126 - 1TET H16 41 0.908 2.988 0.011 - 1TET H17 42 1.040 3.092 -0.050 - 1TET H18 43 0.941 2.418 0.658 - 1TET H19 44 0.982 2.185 0.569 - 2TET C23 45 1.343 2.949 -0.052 - 2TET O3 46 1.318 2.937 -0.173 - 2TET C24 47 1.473 2.998 -0.004 - 2TET C25 48 1.498 3.033 0.125 - 2TET C26 49 1.629 3.072 0.163 - 2TET C27 50 1.729 3.091 0.069 - 2TET C28 51 1.859 3.152 0.117 - 2TET C29 52 1.984 3.113 0.053 - 2TET C30 53 2.096 3.179 0.085 - 2TET C31 54 2.102 3.273 0.184 - 2TET O4 55 2.221 3.328 0.216 - 2TET C32 56 2.296 3.256 0.319 - 2TET C33 57 1.986 3.315 0.249 - 2TET C34 58 1.867 3.250 0.215 - 2TET C35 59 2.002 3.002 -0.038 - 2TET C36 60 2.079 3.020 -0.160 - 2TET C37 61 2.118 2.913 -0.236 - 2TET C38 62 2.084 2.783 -0.199 - 2TET C39 63 2.007 2.763 -0.079 - 2TET C40 64 1.966 2.872 -0.004 - 2TET C41 65 1.976 2.620 -0.037 - 2TET N2 66 1.829 2.609 -0.051 - 2TET C42 67 2.008 2.595 0.113 - 2TET C43 68 1.703 3.061 -0.061 - 2TET C44 69 1.572 3.019 -0.101 - 2TET H20 70 1.422 3.034 0.202 - 2TET H21 71 1.654 3.090 0.267 - 2TET H22 72 2.185 3.151 0.028 - 2TET H23 73 2.289 3.147 0.315 - 2TET H24 74 2.273 3.293 0.420 - 2TET H25 75 2.402 3.263 0.295 - 2TET H26 76 1.990 3.393 0.325 - 2TET H27 77 1.774 3.281 0.263 - 2TET H28 78 2.107 3.122 -0.187 - 2TET H29 79 2.179 2.924 -0.325 - 2TET H30 80 2.110 2.693 -0.253 - 2TET H31 81 1.921 2.866 0.094 - 2TET H32 82 2.024 2.549 -0.104 - 2TET H33 83 1.785 2.685 -0.103 - 2TET H34 84 1.935 2.645 0.177 - 2TET H35 85 2.107 2.636 0.136 - 2TET H36 86 2.008 2.490 0.145 - 2TET H37 87 1.775 3.078 -0.142 - 2TET H38 88 1.552 3.003 -0.208 - 3TET C45 89 1.766 2.486 -0.067 - 3TET O5 90 1.832 2.383 -0.059 - 3TET C46 91 1.625 2.486 -0.105 - 3TET C47 92 1.540 2.602 -0.128 - 3TET C48 93 1.399 2.581 -0.155 - 3TET C49 94 1.338 2.453 -0.167 - 3TET C50 95 1.190 2.441 -0.193 - 3TET C51 96 1.127 2.522 -0.288 - 3TET C52 97 0.989 2.506 -0.309 - 3TET C53 98 0.908 2.421 -0.229 - 3TET O6 99 0.775 2.415 -0.233 - 3TET C54 100 0.722 2.434 -0.366 - 3TET C55 101 0.973 2.342 -0.132 - 3TET C56 102 1.112 2.350 -0.116 - 3TET C57 103 1.196 2.619 -0.368 - 3TET C58 104 1.311 2.592 -0.443 - 3TET C59 105 1.373 2.695 -0.514 - 3TET C60 106 1.315 2.819 -0.526 - 3TET C61 107 1.197 2.850 -0.460 - 3TET C62 108 1.136 2.745 -0.383 - 3TET C63 109 1.137 2.986 -0.474 - 3TET N3 110 1.227 3.084 -0.415 - 3TET C64 111 0.999 3.013 -0.418 - 3TET C65 112 1.422 2.342 -0.146 - 3TET C66 113 1.555 2.360 -0.117 - 3TET H39 114 1.587 2.700 -0.120 - 3TET H40 115 1.343 2.673 -0.170 - 3TET H41 116 0.936 2.572 -0.378 - 3TET H42 117 0.788 2.384 -0.439 - 3TET H43 118 0.714 2.537 -0.400 - 3TET H44 119 0.618 2.397 -0.371 - 3TET H45 120 0.913 2.287 -0.061 - 3TET H46 121 1.154 2.275 -0.049 - 3TET H47 122 1.357 2.494 -0.450 - 3TET H48 123 1.463 2.670 -0.572 - 3TET H49 124 1.363 2.889 -0.593 - 3TET H50 125 1.042 2.757 -0.328 - 3TET H51 126 1.128 2.996 -0.583 - 3TET H52 127 1.268 3.057 -0.326 - 3TET H53 128 0.921 2.952 -0.466 - 3TET H54 129 0.970 3.118 -0.430 - 3TET H55 130 0.993 2.977 -0.315 - 3TET H56 131 1.389 2.238 -0.150 - 3TET H57 132 1.611 2.269 -0.100 - 4TET C67 133 1.261 3.207 -0.470 - 4TET O7 134 1.209 3.235 -0.580 - 4TET C68 135 1.367 3.286 -0.414 - 4TET C69 136 1.442 3.373 -0.488 - 4TET C70 137 1.546 3.441 -0.434 - 4TET C71 138 1.576 3.437 -0.297 - 4TET C72 139 1.687 3.504 -0.227 - 4TET C73 140 1.738 3.629 -0.270 - 4TET C74 141 1.860 3.674 -0.206 - 4TET C75 142 1.931 3.602 -0.114 - 4TET O8 143 2.051 3.653 -0.068 - 4TET C76 144 2.099 3.596 0.057 - 4TET C77 145 1.878 3.479 -0.073 - 4TET C78 146 1.756 3.433 -0.131 - 4TET C79 147 1.679 3.712 -0.373 - 4TET C80 148 1.542 3.740 -0.377 - 4TET C81 149 1.495 3.830 -0.471 - 4TET C82 150 1.579 3.888 -0.561 - 4TET C83 151 1.717 3.867 -0.557 - 4TET C84 152 1.767 3.780 -0.457 - 4TET C85 153 1.808 3.934 -0.660 - 4TET N4 154 1.856 3.836 -0.755 - 4TET C86 155 1.930 3.986 -0.589 - 4TET C87 156 1.491 3.354 -0.222 - 4TET C88 157 1.388 3.278 -0.273 - 4TET H58 158 1.424 3.391 -0.593 - 4TET H59 159 1.604 3.502 -0.504 - 4TET H60 160 1.909 3.768 -0.226 - 4TET H61 161 2.127 3.494 0.031 - 4TET H62 162 2.017 3.594 0.129 - 4TET H63 163 2.184 3.653 0.096 - 4TET H64 164 1.914 3.404 -0.004 - 4TET H65 165 1.720 3.334 -0.105 - 4TET H66 166 1.472 3.701 -0.304 - 4TET H67 167 1.387 3.846 -0.475 - 4TET H68 168 1.543 3.958 -0.636 - 4TET H69 169 1.872 3.756 -0.462 - 4TET H70 170 1.751 4.015 -0.707 - 4TET H71 171 1.911 3.759 -0.715 - 4TET H72 172 1.987 4.060 -0.645 - 4TET H73 173 2.005 3.909 -0.568 - 4TET H74 174 1.899 4.030 -0.495 - 4TET H75 175 1.509 3.347 -0.116 - 4TET H76 176 1.329 3.215 -0.208 - 5CAP C89 177 1.188 1.973 0.192 - 5CAP O9 178 1.211 2.099 0.257 - 5CAP H77 179 1.256 1.975 0.107 - 5CAP H78 180 1.087 1.984 0.149 - 5CAP H79 181 1.201 1.882 0.251 - 6CAP C90 182 1.499 3.720 -0.960 - 6CAP C91 183 1.584 3.839 -1.009 - 6CAP C92 184 1.476 3.953 -1.018 - 6CAP C93 185 1.652 3.806 -1.147 - 6CAP O10 186 1.680 3.879 -0.904 - 6CAP C94 187 1.775 3.796 -0.858 - 6CAP O11 188 1.808 3.693 -0.910 - 6CAP H80 189 1.489 3.740 -0.852 - 6CAP H81 190 1.560 3.630 -0.959 - 6CAP H82 191 1.407 3.704 -1.018 - 6CAP H83 192 1.456 3.987 -0.916 - 6CAP H84 193 1.383 3.927 -1.068 - 6CAP H85 194 1.526 4.035 -1.070 - 6CAP H86 195 1.690 3.900 -1.188 - 6CAP H87 196 1.729 3.728 -1.138 - 6CAP H88 197 1.575 3.773 -1.217 - 4.31677 4.31677 4.31677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 13000.0 - 197 - 1TET C1 1 1.367 2.326 0.693 - 1TET O1 2 1.345 2.273 0.803 - 1TET C2 3 1.289 2.442 0.645 - 1TET C3 4 1.336 2.529 0.540 - 1TET C4 5 1.258 2.638 0.499 - 1TET C5 6 1.150 2.681 0.577 - 1TET C6 7 1.085 2.807 0.550 - 1TET C7 8 1.042 2.849 0.424 - 1TET C8 9 0.987 2.976 0.407 - 1TET C9 10 0.973 3.072 0.510 - 1TET O2 11 0.917 3.198 0.493 - 1TET C10 12 0.839 3.224 0.379 - 1TET C11 13 1.019 3.032 0.634 - 1TET C12 14 1.074 2.902 0.650 - 1TET C13 15 1.038 2.762 0.306 - 1TET C14 16 0.969 2.641 0.312 - 1TET C15 17 0.950 2.555 0.201 - 1TET C16 18 1.014 2.593 0.079 - 1TET C17 19 1.079 2.715 0.066 - 1TET C18 20 1.083 2.796 0.175 - 1TET C19 21 1.145 2.763 -0.070 - 1TET N1 22 1.280 2.802 -0.035 - 1TET C20 23 1.074 2.889 -0.125 - 1TET C21 24 1.107 2.596 0.681 - 1TET C22 25 1.174 2.480 0.713 - 1TET H1 26 1.428 2.503 0.488 - 1TET H2 27 1.297 2.703 0.421 - 1TET H3 28 0.952 2.998 0.306 - 1TET H4 29 0.782 3.313 0.405 - 1TET H5 30 0.770 3.143 0.354 - 1TET H6 31 0.905 3.247 0.294 - 1TET H7 32 1.014 3.104 0.714 - 1TET H8 33 1.116 2.877 0.747 - 1TET H9 34 0.927 2.604 0.405 - 1TET H10 35 0.898 2.460 0.210 - 1TET H11 36 0.995 2.539 -0.014 - 1TET H12 37 1.128 2.894 0.168 - 1TET H13 38 1.132 2.688 -0.150 - 1TET H14 39 1.312 2.804 0.062 - 1TET H15 40 1.121 2.933 -0.213 - 1TET H16 41 1.068 2.975 -0.057 - 1TET H17 42 0.971 2.866 -0.153 - 1TET H18 43 1.025 2.636 0.738 - 1TET H19 44 1.129 2.420 0.791 - 2TET C23 45 1.370 2.860 -0.123 - 2TET O3 46 1.350 2.850 -0.244 - 2TET C24 47 1.499 2.912 -0.069 - 2TET C25 48 1.511 2.951 0.066 - 2TET C26 49 1.635 2.995 0.114 - 2TET C27 50 1.750 3.014 0.034 - 2TET C28 51 1.879 3.065 0.092 - 2TET C29 52 2.007 3.024 0.044 - 2TET C30 53 2.116 3.070 0.118 - 2TET C31 54 2.115 3.155 0.225 - 2TET O4 55 2.238 3.187 0.277 - 2TET C32 56 2.241 3.266 0.398 - 2TET C33 57 1.987 3.204 0.262 - 2TET C34 58 1.872 3.164 0.194 - 2TET C35 59 2.044 2.927 -0.065 - 2TET C36 60 2.147 2.961 -0.158 - 2TET C37 61 2.202 2.864 -0.244 - 2TET C38 62 2.152 2.734 -0.235 - 2TET C39 63 2.051 2.702 -0.148 - 2TET C40 64 1.996 2.798 -0.059 - 2TET C41 65 2.013 2.563 -0.135 - 2TET N2 66 1.865 2.548 -0.155 - 2TET C42 67 2.046 2.500 0.007 - 2TET C43 68 1.728 2.978 -0.099 - 2TET C44 69 1.618 2.921 -0.153 - 2TET H20 70 1.426 2.941 0.131 - 2TET H21 71 1.646 3.023 0.218 - 2TET H22 72 2.211 3.027 0.083 - 2TET H23 73 2.196 3.209 0.480 - 2TET H24 74 2.193 3.363 0.382 - 2TET H25 75 2.347 3.278 0.425 - 2TET H26 76 1.981 3.283 0.337 - 2TET H27 77 1.781 3.212 0.230 - 2TET H28 78 2.186 3.062 -0.148 - 2TET H29 79 2.272 2.894 -0.320 - 2TET H30 80 2.195 2.654 -0.297 - 2TET H31 81 1.922 2.775 0.017 - 2TET H32 82 2.074 2.506 -0.206 - 2TET H33 83 1.800 2.627 -0.155 - 2TET H34 84 2.029 2.392 0.004 - 2TET H35 85 1.985 2.539 0.089 - 2TET H36 86 2.148 2.527 0.038 - 2TET H37 87 1.814 2.989 -0.165 - 2TET H38 88 1.611 2.886 -0.256 - 3TET C45 89 1.807 2.430 -0.208 - 3TET O5 90 1.884 2.335 -0.233 - 3TET C46 91 1.666 2.418 -0.217 - 3TET C47 92 1.585 2.532 -0.201 - 3TET C48 93 1.454 2.516 -0.214 - 3TET C49 94 1.387 2.397 -0.244 - 3TET C50 95 1.243 2.389 -0.257 - 3TET C51 96 1.168 2.469 -0.349 - 3TET C52 97 1.031 2.446 -0.364 - 3TET C53 98 0.962 2.353 -0.287 - 3TET O6 99 0.826 2.334 -0.308 - 3TET C54 100 0.750 2.256 -0.209 - 3TET C55 101 1.034 2.277 -0.196 - 3TET C56 102 1.175 2.293 -0.181 - 3TET C57 103 1.231 2.559 -0.453 - 3TET C58 104 1.323 2.500 -0.539 - 3TET C59 105 1.371 2.573 -0.646 - 3TET C60 106 1.324 2.706 -0.663 - 3TET C61 107 1.235 2.766 -0.576 - 3TET C62 108 1.189 2.690 -0.466 - 3TET C63 109 1.188 2.907 -0.603 - 3TET N3 110 1.288 2.991 -0.537 - 3TET C64 111 1.055 2.938 -0.548 - 3TET C65 112 1.467 2.278 -0.253 - 3TET C66 113 1.603 2.297 -0.249 - 3TET H39 114 1.622 2.630 -0.171 - 3TET H40 115 1.388 2.602 -0.217 - 3TET H41 116 0.981 2.510 -0.434 - 3TET H42 117 0.764 2.150 -0.232 - 3TET H43 118 0.642 2.261 -0.223 - 3TET H44 119 0.782 2.275 -0.106 - 3TET H45 120 0.986 2.200 -0.135 - 3TET H46 121 1.227 2.232 -0.107 - 3TET H47 122 1.352 2.396 -0.528 - 3TET H48 123 1.442 2.535 -0.719 - 3TET H49 124 1.375 2.762 -0.740 - 3TET H50 125 1.106 2.713 -0.400 - 3TET H51 126 1.187 2.923 -0.711 - 3TET H52 127 1.327 2.958 -0.450 - 3TET H53 128 0.984 2.864 -0.586 - 3TET H54 129 1.020 3.034 -0.588 - 3TET H55 130 1.061 2.949 -0.439 - 3TET H56 131 1.422 2.180 -0.260 - 3TET H57 132 1.669 2.211 -0.256 - 4TET C67 133 1.325 3.117 -0.578 - 4TET O7 134 1.286 3.157 -0.688 - 4TET C68 135 1.432 3.187 -0.502 - 4TET C69 136 1.501 3.299 -0.561 - 4TET C70 137 1.588 3.377 -0.482 - 4TET C71 138 1.622 3.342 -0.351 - 4TET C72 139 1.723 3.414 -0.267 - 4TET C73 140 1.731 3.551 -0.259 - 4TET C74 141 1.830 3.599 -0.178 - 4TET C75 142 1.921 3.524 -0.101 - 4TET O8 143 2.018 3.587 -0.027 - 4TET C76 144 2.050 3.529 0.103 - 4TET C77 145 1.916 3.388 -0.115 - 4TET C78 146 1.824 3.333 -0.201 - 4TET C79 147 1.637 3.653 -0.320 - 4TET C80 148 1.495 3.629 -0.306 - 4TET C81 149 1.406 3.728 -0.357 - 4TET C82 150 1.463 3.838 -0.417 - 4TET C83 151 1.596 3.868 -0.425 - 4TET C84 152 1.686 3.770 -0.385 - 4TET C85 153 1.643 3.991 -0.495 - 4TET N4 154 1.642 3.962 -0.639 - 4TET C86 155 1.783 4.030 -0.456 - 4TET C87 156 1.562 3.230 -0.295 - 4TET C88 157 1.465 3.157 -0.366 - 4TET H58 158 1.476 3.329 -0.663 - 4TET H59 159 1.634 3.461 -0.530 - 4TET H60 160 1.827 3.706 -0.166 - 4TET H61 161 2.098 3.430 0.097 - 4TET H62 162 1.961 3.511 0.163 - 4TET H63 163 2.117 3.599 0.154 - 4TET H64 164 1.990 3.319 -0.073 - 4TET H65 165 1.834 3.228 -0.222 - 4TET H66 166 1.452 3.543 -0.255 - 4TET H67 167 1.298 3.719 -0.358 - 4TET H68 168 1.389 3.907 -0.456 - 4TET H69 169 1.794 3.782 -0.386 - 4TET H70 170 1.578 4.074 -0.466 - 4TET H71 171 1.695 3.886 -0.680 - 4TET H72 172 1.790 4.040 -0.347 - 4TET H73 173 1.814 4.122 -0.505 - 4TET H74 174 1.857 3.956 -0.487 - 4TET H75 175 1.571 3.205 -0.190 - 4TET H76 176 1.419 3.068 -0.325 - 5CAP C89 177 1.528 2.155 0.643 - 5CAP O9 178 1.459 2.274 0.602 - 5CAP H77 179 1.459 2.071 0.641 - 5CAP H78 180 1.579 2.169 0.740 - 5CAP H79 181 1.601 2.128 0.567 - 6CAP C90 182 1.239 4.019 -0.803 - 6CAP C91 183 1.341 4.138 -0.779 - 6CAP C92 184 1.270 4.251 -0.695 - 6CAP C93 185 1.375 4.199 -0.923 - 6CAP O10 186 1.460 4.104 -0.694 - 6CAP C94 187 1.546 4.006 -0.728 - 6CAP O11 188 1.537 3.945 -0.834 - 6CAP H80 189 1.243 3.949 -0.719 - 6CAP H81 190 1.265 3.962 -0.893 - 6CAP H82 191 1.134 4.047 -0.811 - 6CAP H83 192 1.335 4.337 -0.680 - 6CAP H84 193 1.243 4.209 -0.598 - 6CAP H85 194 1.182 4.275 -0.754 - 6CAP H86 195 1.424 4.297 -0.914 - 6CAP H87 196 1.447 4.133 -0.974 - 6CAP H88 197 1.278 4.212 -0.972 - 4.32235 4.32235 4.32235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 13200.0 - 197 - 1TET C1 1 1.444 2.350 0.628 - 1TET O1 2 1.432 2.250 0.701 - 1TET C2 3 1.318 2.434 0.621 - 1TET C3 4 1.330 2.567 0.581 - 1TET C4 5 1.221 2.653 0.570 - 1TET C5 6 1.092 2.607 0.598 - 1TET C6 7 0.983 2.700 0.594 - 1TET C7 8 0.948 2.770 0.479 - 1TET C8 9 0.846 2.874 0.489 - 1TET C9 10 0.772 2.895 0.605 - 1TET O2 11 0.680 2.989 0.612 - 1TET C10 12 0.620 3.043 0.491 - 1TET C11 13 0.809 2.824 0.717 - 1TET C12 14 0.911 2.731 0.712 - 1TET C13 15 0.997 2.728 0.347 - 1TET C14 16 0.985 2.592 0.310 - 1TET C15 17 1.011 2.553 0.175 - 1TET C16 18 1.039 2.651 0.075 - 1TET C17 19 1.057 2.784 0.115 - 1TET C18 20 1.027 2.827 0.247 - 1TET C19 21 1.112 2.892 0.019 - 1TET N1 22 1.259 2.914 0.041 - 1TET C20 23 1.039 3.024 0.023 - 1TET C21 24 1.081 2.473 0.641 - 1TET C22 25 1.189 2.389 0.649 - 1TET H1 26 1.430 2.604 0.557 - 1TET H2 27 1.240 2.758 0.545 - 1TET H3 28 0.826 2.923 0.394 - 1TET H4 29 0.578 2.953 0.443 - 1TET H5 30 0.696 3.096 0.432 - 1TET H6 31 0.535 3.105 0.517 - 1TET H7 32 0.746 2.828 0.805 - 1TET H8 33 0.929 2.680 0.806 - 1TET H9 34 0.971 2.506 0.375 - 1TET H10 35 1.004 2.448 0.150 - 1TET H11 36 1.066 2.627 -0.027 - 1TET H12 37 1.030 2.932 0.278 - 1TET H13 38 1.087 2.858 -0.082 - 1TET H14 39 1.295 2.930 0.135 - 1TET H15 40 1.053 3.082 0.115 - 1TET H16 41 0.931 3.004 0.024 - 1TET H17 42 1.068 3.085 -0.062 - 1TET H18 43 0.985 2.433 0.675 - 1TET H19 44 1.179 2.288 0.686 - 2TET C23 45 1.352 2.920 -0.065 - 2TET O3 46 1.313 2.914 -0.181 - 2TET C24 47 1.492 2.946 -0.036 - 2TET C25 48 1.547 2.931 0.096 - 2TET C26 49 1.676 2.961 0.125 - 2TET C27 50 1.766 3.006 0.031 - 2TET C28 51 1.896 3.053 0.062 - 2TET C29 52 2.012 3.022 -0.015 - 2TET C30 53 2.131 3.083 0.016 - 2TET C31 54 2.138 3.179 0.114 - 2TET O4 55 2.247 3.252 0.161 - 2TET C32 56 2.374 3.228 0.102 - 2TET C33 57 2.022 3.211 0.184 - 2TET C34 58 1.904 3.147 0.162 - 2TET C35 59 2.015 2.925 -0.125 - 2TET C36 60 2.067 2.958 -0.249 - 2TET C37 61 2.073 2.867 -0.355 - 2TET C38 62 2.028 2.736 -0.335 - 2TET C39 63 1.974 2.703 -0.210 - 2TET C40 64 1.961 2.802 -0.107 - 2TET C41 65 1.952 2.557 -0.176 - 2TET N2 66 1.807 2.537 -0.149 - 2TET C42 67 2.040 2.514 -0.061 - 2TET C43 68 1.712 3.022 -0.103 - 2TET C44 69 1.580 2.994 -0.137 - 2TET H20 70 1.479 2.892 0.170 - 2TET H21 71 1.711 2.958 0.228 - 2TET H22 72 2.217 3.049 -0.042 - 2TET H23 73 2.403 3.126 0.126 - 2TET H24 74 2.449 3.298 0.139 - 2TET H25 75 2.363 3.241 -0.007 - 2TET H26 76 2.029 3.291 0.257 - 2TET H27 77 1.817 3.184 0.215 - 2TET H28 78 2.111 3.057 -0.263 - 2TET H29 79 2.110 2.899 -0.452 - 2TET H30 80 2.035 2.653 -0.406 - 2TET H31 81 1.918 2.777 -0.010 - 2TET H32 82 1.985 2.495 -0.260 - 2TET H33 83 1.758 2.612 -0.101 - 2TET H34 84 2.146 2.522 -0.088 - 2TET H35 85 2.016 2.412 -0.032 - 2TET H36 86 2.023 2.576 0.026 - 2TET H37 87 1.778 3.072 -0.172 - 2TET H38 88 1.548 3.005 -0.240 - 3TET C45 89 1.745 2.429 -0.202 - 3TET O5 90 1.808 2.340 -0.262 - 3TET C46 91 1.598 2.421 -0.192 - 3TET C47 92 1.512 2.532 -0.165 - 3TET C48 93 1.374 2.513 -0.161 - 3TET C49 94 1.315 2.390 -0.185 - 3TET C50 95 1.168 2.377 -0.185 - 3TET C51 96 1.085 2.445 -0.273 - 3TET C52 97 0.949 2.428 -0.264 - 3TET C53 98 0.887 2.355 -0.162 - 3TET O6 99 0.751 2.345 -0.152 - 3TET C54 100 0.672 2.397 -0.259 - 3TET C55 101 0.967 2.283 -0.074 - 3TET C56 102 1.106 2.305 -0.084 - 3TET C57 103 1.137 2.547 -0.373 - 3TET C58 104 1.233 2.492 -0.467 - 3TET C59 105 1.280 2.568 -0.576 - 3TET C60 106 1.232 2.697 -0.589 - 3TET C61 107 1.147 2.758 -0.495 - 3TET C62 108 1.100 2.684 -0.388 - 3TET C63 109 1.111 2.902 -0.513 - 3TET N3 110 1.222 2.980 -0.458 - 3TET C64 111 0.990 2.956 -0.434 - 3TET C65 112 1.393 2.277 -0.199 - 3TET C66 113 1.536 2.292 -0.200 - 3TET H39 114 1.556 2.626 -0.134 - 3TET H40 115 1.317 2.601 -0.131 - 3TET H41 116 0.895 2.467 -0.350 - 3TET H42 117 0.565 2.376 -0.251 - 3TET H43 118 0.701 2.361 -0.358 - 3TET H44 119 0.674 2.507 -0.265 - 3TET H45 120 0.927 2.213 -0.002 - 3TET H46 121 1.166 2.258 -0.006 - 3TET H47 122 1.250 2.385 -0.455 - 3TET H48 123 1.346 2.521 -0.649 - 3TET H49 124 1.269 2.758 -0.672 - 3TET H50 125 1.028 2.707 -0.310 - 3TET H51 126 1.100 2.923 -0.620 - 3TET H52 127 1.269 2.953 -0.370 - 3TET H53 128 0.901 2.894 -0.453 - 3TET H54 129 0.967 3.060 -0.459 - 3TET H55 130 1.002 2.961 -0.325 - 3TET H56 131 1.356 2.176 -0.206 - 3TET H57 132 1.591 2.199 -0.209 - 4TET C67 133 1.274 3.093 -0.517 - 4TET O7 134 1.255 3.117 -0.638 - 4TET C68 135 1.360 3.179 -0.430 - 4TET C69 136 1.476 3.244 -0.475 - 4TET C70 137 1.550 3.332 -0.395 - 4TET C71 138 1.511 3.357 -0.264 - 4TET C72 139 1.588 3.448 -0.178 - 4TET C73 140 1.609 3.585 -0.212 - 4TET C74 141 1.695 3.662 -0.134 - 4TET C75 142 1.752 3.618 -0.013 - 4TET O8 143 1.819 3.690 0.081 - 4TET C76 144 1.888 3.811 0.038 - 4TET C77 145 1.721 3.483 0.021 - 4TET C78 146 1.642 3.398 -0.060 - 4TET C79 147 1.551 3.653 -0.335 - 4TET C80 148 1.419 3.636 -0.372 - 4TET C81 149 1.366 3.693 -0.486 - 4TET C82 150 1.446 3.777 -0.564 - 4TET C83 151 1.575 3.808 -0.522 - 4TET C84 152 1.628 3.739 -0.408 - 4TET C85 153 1.656 3.904 -0.600 - 4TET N4 154 1.768 3.835 -0.652 - 4TET C86 155 1.693 4.028 -0.517 - 4TET C87 156 1.400 3.287 -0.212 - 4TET C88 157 1.323 3.204 -0.297 - 4TET H58 158 1.505 3.220 -0.576 - 4TET H59 159 1.634 3.384 -0.440 - 4TET H60 160 1.708 3.769 -0.145 - 4TET H61 161 1.819 3.892 0.014 - 4TET H62 162 1.949 3.789 -0.050 - 4TET H63 163 1.951 3.840 0.121 - 4TET H64 164 1.763 3.432 0.108 - 4TET H65 165 1.629 3.294 -0.032 - 4TET H66 166 1.356 3.570 -0.313 - 4TET H67 167 1.265 3.673 -0.522 - 4TET H68 168 1.399 3.825 -0.648 - 4TET H69 169 1.733 3.757 -0.388 - 4TET H70 170 1.595 3.938 -0.684 - 4TET H71 171 1.768 3.733 -0.652 - 4TET H72 172 1.600 4.079 -0.490 - 4TET H73 173 1.747 4.101 -0.579 - 4TET H74 174 1.746 4.005 -0.425 - 4TET H75 175 1.356 3.313 -0.116 - 4TET H76 176 1.235 3.154 -0.257 - 5CAP C89 177 1.668 2.301 0.573 - 5CAP O9 178 1.552 2.386 0.555 - 5CAP H77 179 1.756 2.346 0.527 - 5CAP H78 180 1.651 2.201 0.533 - 5CAP H79 181 1.697 2.298 0.679 - 6CAP C90 182 1.891 4.020 -1.043 - 6CAP C91 183 1.924 4.067 -0.904 - 6CAP C92 184 1.894 4.215 -0.893 - 6CAP C93 185 2.072 4.046 -0.866 - 6CAP O10 186 1.827 4.011 -0.805 - 6CAP C94 187 1.849 3.884 -0.753 - 6CAP O11 188 1.914 3.793 -0.811 - 6CAP H80 189 1.956 4.076 -1.111 - 6CAP H81 190 1.789 4.038 -1.080 - 6CAP H82 191 1.919 3.914 -1.048 - 6CAP H83 192 1.948 4.285 -0.958 - 6CAP H84 193 1.904 4.248 -0.790 - 6CAP H85 194 1.786 4.222 -0.914 - 6CAP H86 195 2.094 4.086 -0.765 - 6CAP H87 196 2.090 3.939 -0.868 - 6CAP H88 197 2.144 4.090 -0.935 - 4.32430 4.32430 4.32430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16800.0 - 197 - 1TET C1 1 0.812 3.108 0.707 - 1TET O1 2 0.862 3.085 0.815 - 1TET C2 3 0.811 2.998 0.611 - 1TET C3 4 0.752 3.015 0.484 - 1TET C4 5 0.744 2.905 0.399 - 1TET C5 6 0.810 2.786 0.419 - 1TET C6 7 0.809 2.685 0.315 - 1TET C7 8 0.918 2.604 0.290 - 1TET C8 9 0.911 2.512 0.183 - 1TET C9 10 0.802 2.503 0.098 - 1TET O2 11 0.793 2.413 -0.005 - 1TET C10 12 0.899 2.321 -0.025 - 1TET C11 13 0.692 2.582 0.125 - 1TET C12 14 0.691 2.668 0.233 - 1TET C13 15 1.050 2.615 0.347 - 1TET C14 16 1.100 2.500 0.406 - 1TET C15 17 1.228 2.494 0.467 - 1TET C16 18 1.309 2.606 0.458 - 1TET C17 19 1.260 2.727 0.395 - 1TET C18 20 1.130 2.731 0.338 - 1TET C19 21 1.350 2.848 0.401 - 1TET N1 22 1.486 2.820 0.355 - 1TET C20 23 1.346 2.907 0.540 - 1TET C21 24 0.879 2.779 0.540 - 1TET C22 25 0.878 2.877 0.633 - 1TET H1 26 0.699 3.108 0.467 - 1TET H2 27 0.681 2.919 0.313 - 1TET H3 28 1.000 2.450 0.173 - 1TET H4 29 0.876 2.261 -0.114 - 1TET H5 30 0.911 2.250 0.056 - 1TET H6 31 0.990 2.379 -0.047 - 1TET H7 32 0.605 2.575 0.059 - 1TET H8 33 0.603 2.722 0.267 - 1TET H9 34 1.039 2.411 0.408 - 1TET H10 35 1.263 2.407 0.522 - 1TET H11 36 1.400 2.598 0.515 - 1TET H12 37 1.090 2.821 0.293 - 1TET H13 38 1.305 2.914 0.327 - 1TET H14 39 1.521 2.723 0.353 - 1TET H15 40 1.243 2.923 0.573 - 1TET H16 41 1.388 3.008 0.541 - 1TET H17 42 1.402 2.849 0.614 - 1TET H18 43 0.934 2.690 0.565 - 1TET H19 44 0.928 2.863 0.728 - 2TET C23 45 1.560 2.914 0.283 - 2TET O3 46 1.519 3.023 0.279 - 2TET C24 47 1.700 2.890 0.246 - 2TET C25 48 1.751 2.760 0.232 - 2TET C26 49 1.890 2.738 0.216 - 2TET C27 50 1.973 2.852 0.203 - 2TET C28 51 2.119 2.838 0.180 - 2TET C29 52 2.196 2.907 0.084 - 2TET C30 53 2.333 2.883 0.068 - 2TET C31 54 2.396 2.792 0.150 - 2TET O4 55 2.534 2.785 0.160 - 2TET C32 56 2.603 2.657 0.175 - 2TET C33 57 2.320 2.715 0.237 - 2TET C34 58 2.184 2.739 0.254 - 2TET C35 59 2.145 3.012 -0.006 - 2TET C36 60 2.208 3.137 -0.037 - 2TET C37 61 2.153 3.233 -0.118 - 2TET C38 62 2.035 3.204 -0.189 - 2TET C39 63 1.977 3.068 -0.172 - 2TET C40 64 2.027 2.978 -0.077 - 2TET C41 65 1.868 3.024 -0.271 - 2TET N2 66 1.741 2.999 -0.213 - 2TET C42 67 1.908 2.904 -0.344 - 2TET C43 68 1.920 2.980 0.207 - 2TET C44 69 1.786 2.999 0.233 - 2TET H20 70 1.689 2.673 0.246 - 2TET H21 71 1.921 2.635 0.199 - 2TET H22 72 2.393 2.941 -0.002 - 2TET H23 73 2.554 2.576 0.121 - 2TET H24 74 2.604 2.624 0.279 - 2TET H25 75 2.709 2.663 0.149 - 2TET H26 76 2.363 2.634 0.295 - 2TET H27 77 2.132 2.679 0.329 - 2TET H28 78 2.302 3.162 0.011 - 2TET H29 79 2.196 3.332 -0.130 - 2TET H30 80 1.995 3.282 -0.254 - 2TET H31 81 1.966 2.889 -0.057 - 2TET H32 82 1.860 3.099 -0.350 - 2TET H33 83 1.725 3.001 -0.113 - 2TET H34 84 1.830 2.878 -0.415 - 2TET H35 85 1.933 2.825 -0.271 - 2TET H36 86 1.997 2.931 -0.400 - 2TET H37 87 1.986 3.065 0.195 - 2TET H38 88 1.753 3.103 0.233 - 3TET C45 89 1.616 3.010 -0.279 - 3TET O5 90 1.620 3.003 -0.402 - 3TET C46 91 1.492 3.034 -0.210 - 3TET C47 92 1.473 3.026 -0.067 - 3TET C48 93 1.346 3.059 -0.008 - 3TET C49 94 1.233 3.085 -0.090 - 3TET C50 95 1.092 3.088 -0.037 - 3TET C51 96 0.999 3.183 -0.090 - 3TET C52 97 0.867 3.169 -0.051 - 3TET C53 98 0.820 3.067 0.033 - 3TET O6 99 0.690 3.049 0.081 - 3TET C54 100 0.616 3.169 0.117 - 3TET C55 101 0.915 2.973 0.070 - 3TET C56 102 1.045 2.976 0.039 - 3TET C57 103 1.041 3.293 -0.182 - 3TET C58 104 0.980 3.322 -0.306 - 3TET C59 105 1.014 3.429 -0.384 - 3TET C60 106 1.113 3.513 -0.334 - 3TET C61 107 1.167 3.493 -0.208 - 3TET C62 108 1.142 3.379 -0.131 - 3TET C63 109 1.268 3.599 -0.161 - 3TET N3 110 1.398 3.559 -0.205 - 3TET C64 111 1.278 3.615 -0.003 - 3TET C65 112 1.251 3.090 -0.227 - 3TET C66 113 1.381 3.071 -0.287 - 3TET H39 114 1.554 2.995 -0.001 - 3TET H40 115 1.335 3.050 0.100 - 3TET H41 116 0.794 3.241 -0.087 - 3TET H42 117 0.677 3.259 0.136 - 3TET H43 118 0.571 3.145 0.214 - 3TET H44 119 0.541 3.197 0.043 - 3TET H45 120 0.869 2.893 0.128 - 3TET H46 121 1.116 2.898 0.065 - 3TET H47 122 0.904 3.253 -0.340 - 3TET H48 123 0.960 3.449 -0.476 - 3TET H49 124 1.130 3.598 -0.400 - 3TET H50 125 1.183 3.365 -0.031 - 3TET H51 126 1.234 3.697 -0.196 - 3TET H52 127 1.420 3.460 -0.204 - 3TET H53 128 1.313 3.523 0.045 - 3TET H54 129 1.179 3.642 0.033 - 3TET H55 130 1.346 3.689 0.040 - 3TET H56 131 1.166 3.097 -0.294 - 3TET H57 132 1.389 3.084 -0.395 - 4TET C67 133 1.471 3.635 -0.293 - 4TET O7 134 1.436 3.752 -0.317 - 4TET C68 135 1.601 3.585 -0.345 - 4TET C69 136 1.630 3.450 -0.343 - 4TET C70 137 1.744 3.397 -0.398 - 4TET C71 138 1.848 3.478 -0.454 - 4TET C72 139 1.964 3.417 -0.513 - 4TET C73 140 1.968 3.319 -0.613 - 4TET C74 141 2.092 3.260 -0.651 - 4TET C75 142 2.208 3.303 -0.588 - 4TET O8 143 2.328 3.255 -0.628 - 4TET C76 144 2.348 3.257 -0.772 - 4TET C77 145 2.205 3.397 -0.489 - 4TET C78 146 2.085 3.460 -0.456 - 4TET C79 147 1.840 3.281 -0.687 - 4TET C80 148 1.743 3.380 -0.727 - 4TET C81 149 1.625 3.346 -0.790 - 4TET C82 150 1.602 3.209 -0.809 - 4TET C83 151 1.698 3.111 -0.777 - 4TET C84 152 1.817 3.149 -0.709 - 4TET C85 153 1.656 2.962 -0.793 - 4TET N4 154 1.567 2.930 -0.688 - 4TET C86 155 1.775 2.863 -0.778 - 4TET C87 156 1.823 3.622 -0.451 - 4TET C88 157 1.700 3.674 -0.409 - 4TET H58 158 1.559 3.378 -0.303 - 4TET H59 159 1.749 3.289 -0.407 - 4TET H60 160 2.087 3.182 -0.726 - 4TET H61 161 2.450 3.227 -0.799 - 4TET H62 162 2.335 3.356 -0.816 - 4TET H63 163 2.276 3.198 -0.830 - 4TET H64 164 2.303 3.431 -0.456 - 4TET H65 165 2.077 3.546 -0.391 - 4TET H66 166 1.759 3.487 -0.717 - 4TET H67 167 1.555 3.425 -0.815 - 4TET H68 168 1.503 3.188 -0.850 - 4TET H69 169 1.888 3.069 -0.687 - 4TET H70 170 1.617 2.954 -0.895 - 4TET H71 171 1.571 2.986 -0.602 - 4TET H72 172 1.745 2.759 -0.793 - 4TET H73 173 1.824 2.875 -0.682 - 4TET H74 174 1.846 2.886 -0.858 - 4TET H75 175 1.894 3.692 -0.494 - 4TET H76 176 1.680 3.778 -0.430 - 5CAP C89 177 0.767 3.333 0.767 - 5CAP O9 178 0.750 3.226 0.673 - 5CAP H77 179 0.712 3.424 0.741 - 5CAP H78 180 0.875 3.350 0.775 - 5CAP H79 181 0.735 3.292 0.863 - 6CAP C90 182 1.168 2.854 -0.836 - 6CAP C91 183 1.284 2.756 -0.863 - 6CAP C92 184 1.285 2.726 -1.014 - 6CAP C93 185 1.263 2.627 -0.786 - 6CAP O10 186 1.414 2.817 -0.837 - 6CAP C94 187 1.444 2.870 -0.712 - 6CAP O11 188 1.363 2.874 -0.615 - 6CAP H80 189 1.128 2.848 -0.735 - 6CAP H81 190 1.083 2.833 -0.903 - 6CAP H82 191 1.198 2.956 -0.863 - 6CAP H83 192 1.355 2.647 -1.042 - 6CAP H84 193 1.316 2.813 -1.071 - 6CAP H85 194 1.184 2.698 -1.047 - 6CAP H86 195 1.259 2.647 -0.679 - 6CAP H87 196 1.163 2.592 -0.814 - 6CAP H88 197 1.339 2.551 -0.804 - 4.33265 4.33265 4.33265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 17000.0 - 197 - 1TET C1 1 0.664 3.117 0.535 - 1TET O1 2 0.685 3.109 0.658 - 1TET C2 3 0.719 3.010 0.457 - 1TET C3 4 0.714 3.009 0.312 - 1TET C4 5 0.770 2.903 0.240 - 1TET C5 6 0.828 2.790 0.300 - 1TET C6 7 0.885 2.680 0.219 - 1TET C7 8 1.014 2.630 0.238 - 1TET C8 9 1.064 2.525 0.152 - 1TET C9 10 0.983 2.471 0.054 - 1TET O2 11 1.039 2.368 -0.012 - 1TET C10 12 1.081 2.384 -0.150 - 1TET C11 13 0.848 2.511 0.042 - 1TET C12 14 0.801 2.614 0.125 - 1TET C13 15 1.115 2.675 0.335 - 1TET C14 16 1.179 2.589 0.423 - 1TET C15 17 1.284 2.631 0.502 - 1TET C16 18 1.319 2.769 0.509 - 1TET C17 19 1.255 2.859 0.420 - 1TET C18 20 1.153 2.809 0.338 - 1TET C19 21 1.290 3.002 0.421 - 1TET N1 22 1.433 3.000 0.381 - 1TET C20 23 1.286 3.071 0.555 - 1TET C21 24 0.836 2.789 0.440 - 1TET C22 25 0.790 2.897 0.511 - 1TET H1 26 0.667 3.089 0.257 - 1TET H2 27 0.753 2.906 0.133 - 1TET H3 28 1.165 2.493 0.171 - 1TET H4 29 1.009 2.435 -0.214 - 1TET H5 30 1.090 2.290 -0.204 - 1TET H6 31 1.179 2.433 -0.157 - 1TET H7 32 0.781 2.454 -0.022 - 1TET H8 33 0.696 2.641 0.120 - 1TET H9 34 1.157 2.483 0.416 - 1TET H10 35 1.339 2.565 0.567 - 1TET H11 36 1.398 2.799 0.577 - 1TET H12 37 1.099 2.874 0.269 - 1TET H13 38 1.240 3.068 0.350 - 1TET H14 39 1.489 2.920 0.405 - 1TET H15 40 1.339 3.004 0.622 - 1TET H16 41 1.181 3.081 0.584 - 1TET H17 42 1.340 3.167 0.555 - 1TET H18 43 0.888 2.708 0.489 - 1TET H19 44 0.800 2.891 0.619 - 2TET C23 45 1.499 3.102 0.323 - 2TET O3 46 1.442 3.213 0.315 - 2TET C24 47 1.647 3.082 0.306 - 2TET C25 48 1.712 2.962 0.347 - 2TET C26 49 1.846 2.947 0.327 - 2TET C27 50 1.922 3.051 0.265 - 2TET C28 51 2.070 3.038 0.261 - 2TET C29 52 2.145 3.066 0.148 - 2TET C30 53 2.288 3.048 0.145 - 2TET C31 54 2.356 3.017 0.266 - 2TET O4 55 2.493 3.013 0.251 - 2TET C32 56 2.567 2.924 0.336 - 2TET C33 57 2.279 2.977 0.377 - 2TET C34 58 2.141 2.997 0.373 - 2TET C35 59 2.085 3.113 0.021 - 2TET C36 60 2.115 3.237 -0.035 - 2TET C37 61 2.046 3.277 -0.149 - 2TET C38 62 1.963 3.190 -0.213 - 2TET C39 63 1.931 3.064 -0.168 - 2TET C40 64 1.990 3.030 -0.046 - 2TET C41 65 1.829 2.978 -0.243 - 2TET N2 66 1.690 3.001 -0.199 - 2TET C42 67 1.857 2.823 -0.228 - 2TET C43 68 1.861 3.175 0.227 - 2TET C44 69 1.722 3.183 0.242 - 2TET H20 70 1.660 2.876 0.387 - 2TET H21 71 1.904 2.862 0.363 - 2TET H22 72 2.349 3.071 0.058 - 2TET H23 73 2.673 2.942 0.314 - 2TET H24 74 2.551 2.816 0.325 - 2TET H25 75 2.548 2.951 0.441 - 2TET H26 76 2.327 2.935 0.464 - 2TET H27 77 2.080 2.971 0.460 - 2TET H28 78 2.174 3.311 0.016 - 2TET H29 79 2.066 3.373 -0.195 - 2TET H30 80 1.919 3.216 -0.309 - 2TET H31 81 1.970 2.930 -0.011 - 2TET H32 82 1.832 3.012 -0.346 - 2TET H33 83 1.672 3.017 -0.101 - 2TET H34 84 1.952 2.798 -0.276 - 2TET H35 85 1.786 2.763 -0.287 - 2TET H36 86 1.854 2.793 -0.122 - 2TET H37 87 1.925 3.258 0.194 - 2TET H38 88 1.671 3.272 0.209 - 3TET C45 89 1.579 3.010 -0.281 - 3TET O5 90 1.595 2.997 -0.403 - 3TET C46 91 1.453 3.061 -0.226 - 3TET C47 92 1.443 3.115 -0.103 - 3TET C48 93 1.325 3.170 -0.052 - 3TET C49 94 1.204 3.158 -0.128 - 3TET C50 95 1.081 3.200 -0.060 - 3TET C51 96 0.980 3.289 -0.111 - 3TET C52 97 0.871 3.316 -0.030 - 3TET C53 98 0.853 3.261 0.098 - 3TET O6 99 0.745 3.288 0.178 - 3TET C54 100 0.749 3.419 0.237 - 3TET C55 101 0.955 3.179 0.146 - 3TET C56 102 1.066 3.155 0.068 - 3TET C57 103 0.993 3.352 -0.243 - 3TET C58 104 0.896 3.320 -0.338 - 3TET C59 105 0.911 3.369 -0.466 - 3TET C60 106 1.019 3.450 -0.502 - 3TET C61 107 1.106 3.496 -0.407 - 3TET C62 108 1.096 3.445 -0.276 - 3TET C63 109 1.218 3.591 -0.441 - 3TET N3 110 1.338 3.516 -0.475 - 3TET C64 111 1.240 3.697 -0.337 - 3TET C65 112 1.209 3.096 -0.253 - 3TET C66 113 1.334 3.045 -0.301 - 3TET H39 114 1.533 3.136 -0.046 - 3TET H40 115 1.328 3.203 0.051 - 3TET H41 116 0.792 3.377 -0.075 - 3TET H42 117 0.716 3.490 0.161 - 3TET H43 118 0.851 3.437 0.275 - 3TET H44 119 0.679 3.432 0.319 - 3TET H45 120 0.950 3.131 0.243 - 3TET H46 121 1.137 3.084 0.110 - 3TET H47 122 0.812 3.257 -0.310 - 3TET H48 123 0.842 3.332 -0.542 - 3TET H49 124 1.022 3.489 -0.603 - 3TET H50 125 1.174 3.466 -0.202 - 3TET H51 126 1.183 3.651 -0.526 - 3TET H52 127 1.375 3.442 -0.415 - 3TET H53 128 1.145 3.733 -0.296 - 3TET H54 129 1.298 3.777 -0.382 - 3TET H55 130 1.300 3.666 -0.252 - 3TET H56 131 1.114 3.078 -0.302 - 3TET H57 132 1.347 2.993 -0.396 - 4TET C67 133 1.421 3.553 -0.580 - 4TET O7 134 1.386 3.647 -0.654 - 4TET C68 135 1.550 3.484 -0.605 - 4TET C69 136 1.571 3.354 -0.559 - 4TET C70 137 1.699 3.296 -0.559 - 4TET C71 138 1.811 3.367 -0.604 - 4TET C72 139 1.945 3.309 -0.593 - 4TET C73 140 1.978 3.176 -0.630 - 4TET C74 141 2.105 3.124 -0.592 - 4TET C75 142 2.202 3.203 -0.538 - 4TET O8 143 2.332 3.151 -0.522 - 4TET C76 144 2.333 3.032 -0.448 - 4TET C77 145 2.179 3.340 -0.513 - 4TET C78 146 2.048 3.386 -0.541 - 4TET C79 147 1.886 3.094 -0.716 - 4TET C80 148 1.824 3.147 -0.832 - 4TET C81 149 1.726 3.077 -0.905 - 4TET C82 150 1.691 2.945 -0.867 - 4TET C83 151 1.758 2.886 -0.755 - 4TET C84 152 1.857 2.962 -0.680 - 4TET C85 153 1.722 2.748 -0.698 - 4TET N4 154 1.665 2.765 -0.558 - 4TET C86 155 1.838 2.651 -0.703 - 4TET C87 156 1.787 3.497 -0.664 - 4TET C88 157 1.654 3.545 -0.666 - 4TET H58 158 1.489 3.300 -0.512 - 4TET H59 159 1.724 3.201 -0.514 - 4TET H60 160 2.120 3.025 -0.631 - 4TET H61 161 2.291 2.946 -0.502 - 4TET H62 162 2.273 3.034 -0.357 - 4TET H63 163 2.438 3.022 -0.421 - 4TET H64 164 2.251 3.411 -0.477 - 4TET H65 165 2.032 3.491 -0.519 - 4TET H66 166 1.844 3.250 -0.861 - 4TET H67 167 1.670 3.127 -0.982 - 4TET H68 168 1.608 2.900 -0.918 - 4TET H69 169 1.910 2.918 -0.595 - 4TET H70 170 1.643 2.713 -0.765 - 4TET H71 171 1.666 2.860 -0.520 - 4TET H72 172 1.800 2.549 -0.688 - 4TET H73 173 1.912 2.677 -0.627 - 4TET H74 174 1.887 2.663 -0.800 - 4TET H75 175 1.869 3.558 -0.699 - 4TET H76 176 1.650 3.647 -0.701 - 5CAP C89 177 0.519 3.304 0.552 - 5CAP O9 178 0.596 3.217 0.467 - 5CAP H77 179 0.458 3.377 0.497 - 5CAP H78 180 0.578 3.356 0.629 - 5CAP H79 181 0.450 3.236 0.602 - 6CAP C90 182 1.279 2.558 -0.538 - 6CAP C91 183 1.414 2.496 -0.581 - 6CAP C92 184 1.405 2.411 -0.705 - 6CAP C93 185 1.462 2.394 -0.471 - 6CAP O10 186 1.506 2.603 -0.613 - 6CAP C94 187 1.556 2.691 -0.522 - 6CAP O11 188 1.532 2.698 -0.402 - 6CAP H80 189 1.234 2.609 -0.625 - 6CAP H81 190 1.298 2.627 -0.455 - 6CAP H82 191 1.212 2.479 -0.503 - 6CAP H83 192 1.335 2.327 -0.694 - 6CAP H84 193 1.503 2.366 -0.727 - 6CAP H85 194 1.367 2.473 -0.786 - 6CAP H86 195 1.387 2.315 -0.460 - 6CAP H87 196 1.556 2.340 -0.489 - 6CAP H88 197 1.470 2.442 -0.374 - 4.32341 4.32341 4.32341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 17600.0 - 197 - 1TET C1 1 0.840 2.745 0.942 - 1TET O1 2 0.741 2.718 1.006 - 1TET C2 3 0.923 2.634 0.895 - 1TET C3 4 1.054 2.658 0.849 - 1TET C4 5 1.134 2.556 0.799 - 1TET C5 6 1.093 2.421 0.802 - 1TET C6 7 1.175 2.307 0.749 - 1TET C7 8 1.313 2.288 0.782 - 1TET C8 9 1.366 2.164 0.741 - 1TET C9 10 1.302 2.069 0.655 - 1TET O2 11 1.379 1.955 0.621 - 1TET C10 12 1.298 1.836 0.605 - 1TET C11 13 1.167 2.096 0.623 - 1TET C12 14 1.107 2.210 0.668 - 1TET C13 15 1.396 2.359 0.879 - 1TET C14 16 1.345 2.383 1.005 - 1TET C15 17 1.431 2.442 1.105 - 1TET C16 18 1.565 2.471 1.074 - 1TET C17 19 1.618 2.436 0.949 - 1TET C18 20 1.527 2.381 0.851 - 1TET C19 21 1.762 2.460 0.916 - 1TET N1 22 1.785 2.532 0.790 - 1TET C20 23 1.846 2.333 0.925 - 1TET C21 24 0.963 2.390 0.852 - 1TET C22 25 0.876 2.494 0.894 - 1TET H1 26 1.093 2.759 0.852 - 1TET H2 27 1.232 2.574 0.755 - 1TET H3 28 1.465 2.127 0.765 - 1TET H4 29 1.197 1.834 0.647 - 1TET H5 30 1.345 1.747 0.647 - 1TET H6 31 1.274 1.820 0.499 - 1TET H7 32 1.109 2.032 0.558 - 1TET H8 33 1.002 2.221 0.642 - 1TET H9 34 1.245 2.352 1.034 - 1TET H10 35 1.389 2.461 1.203 - 1TET H11 36 1.629 2.515 1.150 - 1TET H12 37 1.555 2.370 0.747 - 1TET H13 38 1.797 2.532 0.991 - 1TET H14 39 1.725 2.512 0.710 - 1TET H15 40 1.832 2.287 1.024 - 1TET H16 41 1.950 2.365 0.916 - 1TET H17 42 1.831 2.256 0.849 - 1TET H18 43 0.926 2.288 0.854 - 1TET H19 44 0.775 2.478 0.929 - 2TET C23 45 1.886 2.624 0.759 - 2TET O3 46 1.964 2.655 0.849 - 2TET C24 47 1.887 2.679 0.627 - 2TET C25 48 1.820 2.626 0.510 - 2TET C26 49 1.835 2.690 0.387 - 2TET C27 50 1.910 2.805 0.375 - 2TET C28 51 1.914 2.888 0.254 - 2TET C29 52 1.815 2.888 0.152 - 2TET C30 53 1.843 2.948 0.029 - 2TET C31 54 1.959 3.018 0.003 - 2TET O4 55 1.983 3.069 -0.126 - 2TET C32 56 2.117 3.113 -0.156 - 2TET C33 57 2.056 3.021 0.104 - 2TET C34 58 2.035 2.952 0.222 - 2TET C35 59 1.677 2.831 0.171 - 2TET C36 60 1.606 2.854 0.285 - 2TET C37 61 1.477 2.815 0.300 - 2TET C38 62 1.418 2.745 0.194 - 2TET C39 63 1.491 2.702 0.085 - 2TET C40 64 1.621 2.751 0.072 - 2TET C41 65 1.432 2.619 -0.024 - 2TET N2 66 1.339 2.714 -0.086 - 2TET C42 67 1.350 2.501 0.020 - 2TET C43 68 1.982 2.855 0.487 - 2TET C44 69 1.967 2.790 0.613 - 2TET H20 70 1.746 2.548 0.506 - 2TET H21 71 1.783 2.659 0.296 - 2TET H22 72 1.770 2.946 -0.051 - 2TET H23 73 2.139 3.212 -0.114 - 2TET H24 74 2.130 3.136 -0.263 - 2TET H25 75 2.194 3.042 -0.126 - 2TET H26 76 2.151 3.072 0.093 - 2TET H27 77 2.119 2.942 0.290 - 2TET H28 78 1.656 2.897 0.371 - 2TET H29 79 1.425 2.831 0.394 - 2TET H30 80 1.318 2.702 0.206 - 2TET H31 81 1.677 2.728 -0.019 - 2TET H32 82 1.508 2.589 -0.098 - 2TET H33 83 1.262 2.747 -0.030 - 2TET H34 84 1.250 2.535 0.049 - 2TET H35 85 1.395 2.449 0.105 - 2TET H36 86 1.335 2.435 -0.066 - 2TET H37 87 2.037 2.947 0.489 - 2TET H38 88 2.023 2.834 0.696 - 3TET C45 89 1.330 2.749 -0.218 - 3TET O5 90 1.423 2.709 -0.290 - 3TET C46 91 1.216 2.826 -0.278 - 3TET C47 92 1.126 2.899 -0.193 - 3TET C48 93 1.012 2.965 -0.255 - 3TET C49 94 0.997 2.965 -0.390 - 3TET C50 95 0.882 3.032 -0.453 - 3TET C51 96 0.886 3.108 -0.568 - 3TET C52 97 0.765 3.160 -0.620 - 3TET C53 98 0.642 3.132 -0.562 - 3TET O6 99 0.529 3.189 -0.611 - 3TET C54 100 0.541 3.309 -0.685 - 3TET C55 101 0.640 3.053 -0.452 - 3TET C56 102 0.755 3.000 -0.397 - 3TET C57 103 1.009 3.149 -0.634 - 3TET C58 104 1.031 3.149 -0.773 - 3TET C59 105 1.162 3.184 -0.826 - 3TET C60 106 1.269 3.218 -0.743 - 3TET C61 107 1.244 3.221 -0.601 - 3TET C62 108 1.115 3.198 -0.552 - 3TET C63 109 1.353 3.263 -0.509 - 3TET N3 110 1.416 3.380 -0.564 - 3TET C64 111 1.457 3.149 -0.483 - 3TET C65 112 1.086 2.894 -0.475 - 3TET C66 113 1.195 2.820 -0.417 - 3TET H39 114 1.130 2.900 -0.085 - 3TET H40 115 0.932 3.008 -0.196 - 3TET H41 116 0.776 3.225 -0.706 - 3TET H42 117 0.441 3.340 -0.719 - 3TET H43 118 0.595 3.289 -0.778 - 3TET H44 119 0.589 3.390 -0.629 - 3TET H45 120 0.543 3.031 -0.409 - 3TET H46 121 0.749 2.933 -0.312 - 3TET H47 122 0.947 3.122 -0.835 - 3TET H48 123 1.174 3.182 -0.934 - 3TET H49 124 1.368 3.245 -0.776 - 3TET H50 125 1.099 3.201 -0.445 - 3TET H51 126 1.314 3.288 -0.409 - 3TET H52 127 1.482 3.371 -0.641 - 3TET H53 128 1.537 3.147 -0.558 - 3TET H54 129 1.410 3.051 -0.473 - 3TET H55 130 1.510 3.182 -0.393 - 3TET H56 131 1.071 2.887 -0.582 - 3TET H57 132 1.264 2.762 -0.477 - 4TET C67 133 1.413 3.506 -0.509 - 4TET O7 134 1.359 3.519 -0.400 - 4TET C68 135 1.491 3.616 -0.567 - 4TET C69 136 1.547 3.719 -0.496 - 4TET C70 137 1.614 3.824 -0.569 - 4TET C71 138 1.626 3.834 -0.708 - 4TET C72 139 1.684 3.951 -0.773 - 4TET C73 140 1.768 3.944 -0.889 - 4TET C74 141 1.810 4.066 -0.955 - 4TET C75 142 1.779 4.193 -0.905 - 4TET O8 143 1.821 4.305 -0.970 - 4TET C76 144 1.748 4.425 -0.961 - 4TET C77 145 1.711 4.197 -0.783 - 4TET C78 146 1.664 4.083 -0.727 - 4TET C79 147 1.824 3.817 -0.943 - 4TET C80 148 1.843 3.800 -1.082 - 4TET C81 149 1.893 3.686 -1.144 - 4TET C82 150 1.932 3.580 -1.063 - 4TET C83 151 1.913 3.587 -0.917 - 4TET C84 152 1.868 3.708 -0.859 - 4TET C85 153 1.949 3.469 -0.825 - 4TET N4 154 1.822 3.439 -0.761 - 4TET C86 155 2.064 3.502 -0.732 - 4TET C87 156 1.567 3.728 -0.774 - 4TET C88 157 1.497 3.625 -0.707 - 4TET H58 158 1.540 3.716 -0.388 - 4TET H59 159 1.666 3.902 -0.513 - 4TET H60 160 1.865 4.064 -1.049 - 4TET H61 161 1.789 4.478 -0.875 - 4TET H62 162 1.643 4.399 -0.941 - 4TET H63 163 1.753 4.487 -1.051 - 4TET H64 164 1.695 4.292 -0.731 - 4TET H65 165 1.604 4.085 -0.637 - 4TET H66 166 1.823 3.882 -1.150 - 4TET H67 167 1.927 3.684 -1.247 - 4TET H68 168 1.977 3.495 -1.111 - 4TET H69 169 1.864 3.715 -0.751 - 4TET H70 170 1.988 3.387 -0.886 - 4TET H71 171 1.764 3.513 -0.720 - 4TET H72 172 2.027 3.563 -0.650 - 4TET H73 173 2.147 3.553 -0.783 - 4TET H74 174 2.097 3.406 -0.691 - 4TET H75 175 1.577 3.712 -0.880 - 4TET H76 176 1.442 3.549 -0.762 - 5CAP C89 177 0.784 2.971 0.937 - 5CAP O9 178 0.876 2.872 0.910 - 5CAP H77 179 0.831 3.070 0.924 - 5CAP H78 180 0.736 2.972 1.035 - 5CAP H79 181 0.701 2.970 0.866 - 6CAP C90 182 1.607 3.213 -1.050 - 6CAP C91 183 1.709 3.148 -0.960 - 6CAP C92 184 1.812 3.066 -1.041 - 6CAP C93 185 1.639 3.052 -0.862 - 6CAP O10 186 1.793 3.250 -0.901 - 6CAP C94 187 1.742 3.336 -0.807 - 6CAP O11 188 1.627 3.334 -0.759 - 6CAP H80 189 1.522 3.257 -0.996 - 6CAP H81 190 1.581 3.135 -1.122 - 6CAP H82 191 1.655 3.290 -1.110 - 6CAP H83 192 1.871 3.133 -1.104 - 6CAP H84 193 1.765 2.991 -1.106 - 6CAP H85 194 1.883 3.014 -0.977 - 6CAP H86 195 1.587 2.973 -0.917 - 6CAP H87 196 1.704 3.008 -0.785 - 6CAP H88 197 1.562 3.105 -0.804 - 4.31961 4.31961 4.31961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18000.0 - 197 - 1TET C1 1 0.905 3.118 0.793 - 1TET O1 2 0.927 3.076 0.910 - 1TET C2 3 0.878 3.016 0.686 - 1TET C3 4 0.794 3.038 0.577 - 1TET C4 5 0.774 2.945 0.472 - 1TET C5 6 0.834 2.811 0.480 - 1TET C6 7 0.798 2.708 0.377 - 1TET C7 8 0.889 2.609 0.323 - 1TET C8 9 0.840 2.515 0.227 - 1TET C9 10 0.706 2.506 0.193 - 1TET O2 11 0.661 2.391 0.127 - 1TET C10 12 0.586 2.297 0.204 - 1TET C11 13 0.616 2.597 0.245 - 1TET C12 14 0.663 2.700 0.329 - 1TET C13 15 1.034 2.607 0.357 - 1TET C14 16 1.094 2.479 0.379 - 1TET C15 17 1.231 2.474 0.399 - 1TET C16 18 1.315 2.583 0.390 - 1TET C17 19 1.261 2.711 0.365 - 1TET C18 20 1.122 2.722 0.351 - 1TET C19 21 1.356 2.835 0.357 - 1TET N1 22 1.483 2.812 0.288 - 1TET C20 23 1.377 2.887 0.491 - 1TET C21 24 0.923 2.795 0.587 - 1TET C22 25 0.948 2.891 0.684 - 1TET H1 26 0.759 3.140 0.563 - 1TET H2 27 0.716 2.960 0.381 - 1TET H3 28 0.906 2.442 0.180 - 1TET H4 29 0.531 2.239 0.130 - 1TET H5 30 0.516 2.345 0.271 - 1TET H6 31 0.644 2.230 0.270 - 1TET H7 32 0.510 2.587 0.224 - 1TET H8 33 0.591 2.774 0.361 - 1TET H9 34 1.036 2.389 0.388 - 1TET H10 35 1.282 2.380 0.420 - 1TET H11 36 1.423 2.577 0.397 - 1TET H12 37 1.078 2.819 0.326 - 1TET H13 38 1.305 2.914 0.300 - 1TET H14 39 1.509 2.716 0.263 - 1TET H15 40 1.433 2.981 0.501 - 1TET H16 41 1.430 2.808 0.546 - 1TET H17 42 1.280 2.898 0.540 - 1TET H18 43 0.977 2.701 0.595 - 1TET H19 44 1.017 2.875 0.766 - 2TET C23 45 1.571 2.910 0.251 - 2TET O3 46 1.540 3.026 0.258 - 2TET C24 47 1.703 2.873 0.200 - 2TET C25 48 1.745 2.749 0.150 - 2TET C26 49 1.872 2.723 0.107 - 2TET C27 50 1.974 2.817 0.123 - 2TET C28 51 2.114 2.777 0.088 - 2TET C29 52 2.192 2.863 0.004 - 2TET C30 53 2.333 2.847 0.013 - 2TET C31 54 2.393 2.743 0.081 - 2TET O4 55 2.534 2.730 0.072 - 2TET C32 56 2.586 2.600 0.092 - 2TET C33 57 2.316 2.651 0.150 - 2TET C34 58 2.176 2.667 0.150 - 2TET C35 59 2.132 2.968 -0.074 - 2TET C36 60 2.181 3.093 -0.056 - 2TET C37 61 2.128 3.202 -0.119 - 2TET C38 62 2.032 3.182 -0.219 - 2TET C39 63 1.975 3.058 -0.243 - 2TET C40 64 2.023 2.950 -0.161 - 2TET C41 65 1.876 3.036 -0.353 - 2TET N2 66 1.746 3.023 -0.300 - 2TET C42 67 1.913 2.908 -0.425 - 2TET C43 68 1.935 2.940 0.189 - 2TET C44 69 1.804 2.970 0.228 - 2TET H20 70 1.671 2.670 0.134 - 2TET H21 71 1.902 2.627 0.064 - 2TET H22 72 2.386 2.921 -0.045 - 2TET H23 73 2.690 2.590 0.059 - 2TET H24 74 2.527 2.530 0.031 - 2TET H25 75 2.588 2.569 0.197 - 2TET H26 76 2.355 2.564 0.201 - 2TET H27 77 2.112 2.597 0.204 - 2TET H28 78 2.266 3.111 0.010 - 2TET H29 79 2.174 3.299 -0.106 - 2TET H30 80 2.009 3.263 -0.288 - 2TET H31 81 1.985 2.850 -0.173 - 2TET H32 82 1.888 3.121 -0.421 - 2TET H33 83 1.735 2.980 -0.208 - 2TET H34 84 1.897 2.815 -0.368 - 2TET H35 85 2.017 2.911 -0.458 - 2TET H36 86 1.842 2.893 -0.508 - 2TET H37 87 2.005 3.021 0.205 - 2TET H38 88 1.782 3.068 0.266 - 3TET C45 89 1.628 3.056 -0.370 - 3TET O5 90 1.645 3.096 -0.488 - 3TET C46 91 1.494 3.064 -0.299 - 3TET C47 92 1.501 3.034 -0.159 - 3TET C48 93 1.382 3.010 -0.095 - 3TET C49 94 1.259 3.033 -0.154 - 3TET C50 95 1.134 3.019 -0.084 - 3TET C51 96 1.019 3.100 -0.095 - 3TET C52 97 0.903 3.066 -0.031 - 3TET C53 98 0.886 2.946 0.044 - 3TET O6 99 0.774 2.904 0.113 - 3TET C54 100 0.658 2.992 0.098 - 3TET C55 101 1.001 2.863 0.053 - 3TET C56 102 1.120 2.898 -0.016 - 3TET C57 103 1.018 3.222 -0.180 - 3TET C58 104 0.915 3.247 -0.275 - 3TET C59 105 0.900 3.370 -0.335 - 3TET C60 106 0.981 3.474 -0.305 - 3TET C61 107 1.074 3.457 -0.195 - 3TET C62 108 1.089 3.329 -0.139 - 3TET C63 109 1.155 3.577 -0.146 - 3TET N3 110 1.298 3.561 -0.183 - 3TET C64 111 1.146 3.597 0.010 - 3TET C65 112 1.257 3.071 -0.287 - 3TET C66 113 1.372 3.083 -0.363 - 3TET H39 114 1.590 3.007 -0.104 - 3TET H40 115 1.392 2.979 0.009 - 3TET H41 116 0.818 3.133 -0.040 - 3TET H42 117 0.680 3.094 0.129 - 3TET H43 118 0.573 2.958 0.160 - 3TET H44 119 0.627 2.989 -0.008 - 3TET H45 120 0.990 2.772 0.112 - 3TET H46 121 1.208 2.837 0.005 - 3TET H47 122 0.852 3.162 -0.298 - 3TET H48 123 0.821 3.391 -0.406 - 3TET H49 124 0.967 3.568 -0.358 - 3TET H50 125 1.166 3.312 -0.063 - 3TET H51 126 1.114 3.669 -0.190 - 3TET H52 127 1.319 3.468 -0.219 - 3TET H53 128 1.041 3.595 0.045 - 3TET H54 129 1.185 3.696 0.035 - 3TET H55 130 1.208 3.532 0.070 - 3TET H56 131 1.163 3.098 -0.333 - 3TET H57 132 1.380 3.105 -0.469 - 4TET C67 133 1.385 3.661 -0.221 - 4TET O7 134 1.352 3.774 -0.202 - 4TET C68 135 1.508 3.619 -0.298 - 4TET C69 136 1.532 3.488 -0.331 - 4TET C70 137 1.659 3.452 -0.396 - 4TET C71 138 1.761 3.550 -0.406 - 4TET C72 139 1.895 3.500 -0.443 - 4TET C73 140 1.925 3.414 -0.560 - 4TET C74 141 2.052 3.357 -0.570 - 4TET C75 142 2.152 3.386 -0.480 - 4TET O8 143 2.271 3.332 -0.503 - 4TET C76 144 2.372 3.321 -0.400 - 4TET C77 145 2.129 3.477 -0.384 - 4TET C78 146 2.005 3.533 -0.360 - 4TET C79 147 1.825 3.391 -0.667 - 4TET C80 148 1.745 3.498 -0.713 - 4TET C81 149 1.644 3.480 -0.808 - 4TET C82 150 1.623 3.351 -0.859 - 4TET C83 151 1.702 3.243 -0.813 - 4TET C84 152 1.799 3.269 -0.716 - 4TET C85 153 1.679 3.100 -0.861 - 4TET N4 154 1.596 3.034 -0.761 - 4TET C86 155 1.807 3.019 -0.875 - 4TET C87 156 1.737 3.685 -0.379 - 4TET C88 157 1.607 3.714 -0.329 - 4TET H58 158 1.455 3.412 -0.313 - 4TET H59 159 1.684 3.353 -0.429 - 4TET H60 160 2.070 3.281 -0.645 - 4TET H61 161 2.335 3.273 -0.309 - 4TET H62 162 2.396 3.423 -0.368 - 4TET H63 163 2.461 3.268 -0.434 - 4TET H64 164 2.202 3.500 -0.307 - 4TET H65 165 1.991 3.598 -0.273 - 4TET H66 166 1.768 3.601 -0.687 - 4TET H67 167 1.585 3.567 -0.837 - 4TET H68 168 1.542 3.336 -0.929 - 4TET H69 169 1.854 3.187 -0.668 - 4TET H70 170 1.634 3.111 -0.961 - 4TET H71 171 1.590 3.068 -0.665 - 4TET H72 172 1.777 2.924 -0.921 - 4TET H73 173 1.840 2.999 -0.773 - 4TET H74 174 1.881 3.070 -0.938 - 4TET H75 175 1.817 3.758 -0.395 - 4TET H76 176 1.583 3.819 -0.312 - 5CAP C89 177 0.894 3.334 0.883 - 5CAP O9 178 0.892 3.247 0.768 - 5CAP H77 179 0.818 3.298 0.953 - 5CAP H78 180 0.876 3.439 0.858 - 5CAP H79 181 0.991 3.330 0.934 - 6CAP C90 182 1.297 2.758 -0.959 - 6CAP C91 183 1.451 2.752 -0.942 - 6CAP C92 184 1.519 2.714 -1.077 - 6CAP C93 185 1.488 2.642 -0.843 - 6CAP O10 186 1.511 2.874 -0.915 - 6CAP C94 187 1.508 2.933 -0.793 - 6CAP O11 188 1.425 2.922 -0.704 - 6CAP H80 189 1.282 2.839 -1.030 - 6CAP H81 190 1.256 2.784 -0.860 - 6CAP H82 191 1.255 2.663 -0.992 - 6CAP H83 192 1.494 2.791 -1.151 - 6CAP H84 193 1.486 2.615 -1.110 - 6CAP H85 194 1.626 2.701 -1.058 - 6CAP H86 195 1.473 2.667 -0.737 - 6CAP H87 196 1.425 2.556 -0.866 - 6CAP H88 197 1.593 2.610 -0.845 - 4.32129 4.32129 4.32129 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18600.0 - 197 - 1TET C1 1 0.941 2.808 0.378 - 1TET O1 2 0.829 2.777 0.345 - 1TET C2 3 1.033 2.702 0.418 - 1TET C3 4 1.164 2.720 0.454 - 1TET C4 5 1.249 2.622 0.502 - 1TET C5 6 1.196 2.490 0.517 - 1TET C6 7 1.281 2.384 0.579 - 1TET C7 8 1.350 2.397 0.697 - 1TET C8 9 1.435 2.297 0.747 - 1TET C9 10 1.435 2.172 0.681 - 1TET O2 11 1.507 2.061 0.705 - 1TET C10 12 1.633 2.082 0.776 - 1TET C11 13 1.358 2.159 0.563 - 1TET C12 14 1.288 2.262 0.511 - 1TET C13 15 1.337 2.517 0.781 - 1TET C14 16 1.207 2.559 0.814 - 1TET C15 17 1.185 2.675 0.886 - 1TET C16 18 1.292 2.740 0.940 - 1TET C17 19 1.423 2.696 0.924 - 1TET C18 20 1.439 2.582 0.842 - 1TET C19 21 1.546 2.773 0.974 - 1TET N1 22 1.623 2.816 0.860 - 1TET C20 23 1.635 2.683 1.063 - 1TET C21 24 1.065 2.466 0.474 - 1TET C22 25 0.984 2.569 0.431 - 1TET H1 26 1.198 2.824 0.459 - 1TET H2 27 1.345 2.657 0.538 - 1TET H3 28 1.500 2.307 0.833 - 1TET H4 29 1.631 2.105 0.883 - 1TET H5 30 1.690 2.156 0.718 - 1TET H6 31 1.689 1.988 0.773 - 1TET H7 32 1.346 2.070 0.502 - 1TET H8 33 1.236 2.251 0.417 - 1TET H9 34 1.122 2.499 0.785 - 1TET H10 35 1.088 2.711 0.918 - 1TET H11 36 1.268 2.820 1.008 - 1TET H12 37 1.541 2.550 0.821 - 1TET H13 38 1.513 2.853 1.041 - 1TET H14 39 1.653 2.742 0.797 - 1TET H15 40 1.581 2.625 1.139 - 1TET H16 41 1.720 2.736 1.107 - 1TET H17 42 1.676 2.607 0.995 - 1TET H18 43 1.023 2.365 0.475 - 1TET H19 44 0.884 2.540 0.399 - 2TET C23 45 1.621 2.941 0.805 - 2TET O3 46 1.578 3.034 0.876 - 2TET C24 47 1.655 2.959 0.662 - 2TET C25 48 1.640 2.861 0.565 - 2TET C26 49 1.677 2.884 0.428 - 2TET C27 50 1.728 3.006 0.388 - 2TET C28 51 1.761 3.037 0.246 - 2TET C29 52 1.674 2.997 0.133 - 2TET C30 53 1.711 3.033 0.003 - 2TET C31 54 1.829 3.106 -0.016 - 2TET O4 55 1.881 3.153 -0.129 - 2TET C32 56 1.850 3.070 -0.247 - 2TET C33 57 1.907 3.138 0.095 - 2TET C34 58 1.877 3.105 0.225 - 2TET C35 59 1.541 2.928 0.148 - 2TET C36 60 1.440 2.992 0.218 - 2TET C37 61 1.317 2.935 0.226 - 2TET C38 62 1.299 2.813 0.164 - 2TET C39 63 1.392 2.745 0.096 - 2TET C40 64 1.520 2.799 0.090 - 2TET C41 65 1.377 2.620 0.017 - 2TET N2 66 1.290 2.662 -0.094 - 2TET C42 67 1.317 2.503 0.097 - 2TET C43 68 1.740 3.107 0.487 - 2TET C44 69 1.699 3.084 0.616 - 2TET H20 70 1.589 2.770 0.593 - 2TET H21 71 1.663 2.805 0.355 - 2TET H22 72 1.643 3.004 -0.077 - 2TET H23 73 1.892 2.969 -0.234 - 2TET H24 74 1.890 3.116 -0.338 - 2TET H25 75 1.742 3.080 -0.263 - 2TET H26 76 2.002 3.188 0.078 - 2TET H27 77 1.944 3.131 0.306 - 2TET H28 78 1.461 3.091 0.258 - 2TET H29 79 1.235 2.988 0.273 - 2TET H30 80 1.198 2.771 0.155 - 2TET H31 81 1.601 2.752 0.036 - 2TET H32 82 1.475 2.592 -0.022 - 2TET H33 83 1.213 2.726 -0.075 - 2TET H34 84 1.395 2.463 0.162 - 2TET H35 85 1.286 2.424 0.030 - 2TET H36 86 1.227 2.531 0.151 - 2TET H37 87 1.780 3.203 0.458 - 2TET H38 88 1.709 3.164 0.686 - 3TET C45 89 1.303 2.617 -0.224 - 3TET O5 90 1.392 2.545 -0.255 - 3TET C46 91 1.205 2.677 -0.325 - 3TET C47 92 1.104 2.766 -0.283 - 3TET C48 93 1.005 2.807 -0.373 - 3TET C49 94 1.021 2.778 -0.508 - 3TET C50 95 0.930 2.830 -0.607 - 3TET C51 96 0.969 2.913 -0.712 - 3TET C52 97 0.878 2.954 -0.809 - 3TET C53 98 0.742 2.916 -0.798 - 3TET O6 99 0.667 2.954 -0.905 - 3TET C54 100 0.524 2.956 -0.894 - 3TET C55 101 0.702 2.840 -0.688 - 3TET C56 102 0.795 2.796 -0.594 - 3TET C57 103 1.111 2.965 -0.729 - 3TET C58 104 1.174 2.957 -0.856 - 3TET C59 105 1.302 3.001 -0.868 - 3TET C60 106 1.377 3.040 -0.753 - 3TET C61 107 1.312 3.047 -0.627 - 3TET C62 108 1.178 3.015 -0.619 - 3TET C63 109 1.381 3.106 -0.506 - 3TET N3 110 1.445 3.238 -0.525 - 3TET C64 111 1.487 3.008 -0.445 - 3TET C65 112 1.120 2.686 -0.552 - 3TET C66 113 1.211 2.633 -0.456 - 3TET H39 114 1.093 2.810 -0.185 - 3TET H40 115 0.928 2.880 -0.349 - 3TET H41 116 0.910 3.018 -0.889 - 3TET H42 117 0.481 3.009 -0.979 - 3TET H43 118 0.488 3.001 -0.800 - 3TET H44 119 0.490 2.852 -0.901 - 3TET H45 120 0.598 2.815 -0.674 - 3TET H46 121 0.758 2.738 -0.510 - 3TET H47 122 1.131 2.920 -0.948 - 3TET H48 123 1.342 3.002 -0.969 - 3TET H49 124 1.480 3.072 -0.767 - 3TET H50 125 1.134 3.016 -0.520 - 3TET H51 126 1.303 3.121 -0.431 - 3TET H52 127 1.546 3.246 -0.532 - 3TET H53 128 1.526 3.047 -0.350 - 3TET H54 129 1.575 2.993 -0.509 - 3TET H55 130 1.438 2.912 -0.426 - 3TET H56 131 1.134 2.656 -0.656 - 3TET H57 132 1.281 2.560 -0.493 - 4TET C67 133 1.379 3.354 -0.504 - 4TET O7 134 1.264 3.351 -0.466 - 4TET C68 135 1.446 3.486 -0.521 - 4TET C69 136 1.441 3.592 -0.426 - 4TET C70 137 1.514 3.709 -0.447 - 4TET C71 138 1.588 3.733 -0.560 - 4TET C72 139 1.663 3.858 -0.578 - 4TET C73 140 1.792 3.868 -0.646 - 4TET C74 141 1.854 3.994 -0.659 - 4TET C75 142 1.801 4.113 -0.616 - 4TET O8 143 1.866 4.229 -0.657 - 4TET C76 144 1.864 4.324 -0.543 - 4TET C77 145 1.676 4.103 -0.556 - 4TET C78 146 1.609 3.979 -0.532 - 4TET C79 147 1.860 3.751 -0.696 - 4TET C80 148 1.910 3.752 -0.831 - 4TET C81 149 1.997 3.646 -0.875 - 4TET C82 150 2.018 3.538 -0.785 - 4TET C83 151 1.967 3.534 -0.657 - 4TET C84 152 1.893 3.639 -0.614 - 4TET C85 153 2.016 3.430 -0.554 - 4TET N4 154 1.897 3.351 -0.522 - 4TET C86 155 2.080 3.491 -0.425 - 4TET C87 156 1.584 3.633 -0.660 - 4TET C88 157 1.522 3.503 -0.639 - 4TET H58 158 1.382 3.569 -0.338 - 4TET H59 159 1.512 3.782 -0.367 - 4TET H60 160 1.946 4.002 -0.717 - 4TET H61 161 1.772 4.385 -0.547 - 4TET H62 162 1.946 4.396 -0.549 - 4TET H63 163 1.873 4.273 -0.446 - 4TET H64 164 1.614 4.191 -0.544 - 4TET H65 165 1.510 3.975 -0.485 - 4TET H66 166 1.889 3.839 -0.894 - 4TET H67 167 2.033 3.650 -0.978 - 4TET H68 168 2.075 3.450 -0.816 - 4TET H69 169 1.857 3.629 -0.512 - 4TET H70 170 2.096 3.369 -0.598 - 4TET H71 171 1.833 3.370 -0.445 - 4TET H72 172 2.003 3.553 -0.377 - 4TET H73 173 2.162 3.551 -0.464 - 4TET H74 174 2.117 3.411 -0.360 - 4TET H75 175 1.636 3.648 -0.755 - 4TET H76 176 1.538 3.422 -0.708 - 5CAP C89 177 0.904 3.034 0.324 - 5CAP O9 178 0.988 2.934 0.385 - 5CAP H77 179 0.957 3.130 0.327 - 5CAP H78 180 0.809 3.046 0.378 - 5CAP H79 181 0.876 3.007 0.222 - 6CAP C90 182 1.753 3.167 -0.863 - 6CAP C91 183 1.886 3.118 -0.801 - 6CAP C92 184 1.992 3.116 -0.907 - 6CAP C93 185 1.868 2.968 -0.751 - 6CAP O10 186 1.943 3.201 -0.704 - 6CAP C94 187 1.858 3.248 -0.604 - 6CAP O11 188 1.758 3.195 -0.564 - 6CAP H80 189 1.756 3.273 -0.889 - 6CAP H81 190 1.669 3.154 -0.795 - 6CAP H82 191 1.729 3.126 -0.962 - 6CAP H83 192 2.014 3.219 -0.938 - 6CAP H84 193 1.959 3.056 -0.992 - 6CAP H85 194 2.083 3.070 -0.867 - 6CAP H86 195 1.831 2.911 -0.836 - 6CAP H87 196 1.967 2.931 -0.720 - 6CAP H88 197 1.801 2.961 -0.664 - 4.31875 4.31875 4.31875 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 19600.0 - 197 - 1TET C1 1 0.965 2.222 0.603 - 1TET O1 2 0.923 2.110 0.629 - 1TET C2 3 1.064 2.284 0.699 - 1TET C3 4 1.133 2.399 0.671 - 1TET C4 5 1.224 2.444 0.765 - 1TET C5 6 1.250 2.383 0.889 - 1TET C6 7 1.341 2.421 0.993 - 1TET C7 8 1.364 2.555 1.036 - 1TET C8 9 1.462 2.583 1.130 - 1TET C9 10 1.546 2.486 1.186 - 1TET O2 11 1.647 2.536 1.267 - 1TET C10 12 1.678 2.453 1.384 - 1TET C11 13 1.528 2.357 1.141 - 1TET C12 14 1.429 2.324 1.051 - 1TET C13 15 1.275 2.667 0.985 - 1TET C14 16 1.135 2.658 0.985 - 1TET C15 17 1.054 2.770 0.955 - 1TET C16 18 1.117 2.887 0.928 - 1TET C17 19 1.253 2.904 0.917 - 1TET C18 20 1.330 2.789 0.948 - 1TET C19 21 1.320 3.041 0.893 - 1TET N1 22 1.396 3.032 0.768 - 1TET C20 23 1.403 3.081 1.013 - 1TET C21 24 1.179 2.260 0.912 - 1TET C22 25 1.091 2.216 0.819 - 1TET H1 26 1.127 2.449 0.575 - 1TET H2 27 1.257 2.542 0.731 - 1TET H3 28 1.465 2.688 1.154 - 1TET H4 29 1.748 2.377 1.350 - 1TET H5 30 1.586 2.407 1.421 - 1TET H6 31 1.729 2.509 1.464 - 1TET H7 32 1.593 2.280 1.183 - 1TET H8 33 1.422 2.219 1.022 - 1TET H9 34 1.088 2.563 1.006 - 1TET H10 35 0.945 2.777 0.958 - 1TET H11 36 1.047 2.970 0.921 - 1TET H12 37 1.439 2.795 0.953 - 1TET H13 38 1.238 3.113 0.879 - 1TET H14 39 1.434 2.939 0.755 - 1TET H15 40 1.430 3.187 1.000 - 1TET H16 41 1.496 3.024 1.016 - 1TET H17 42 1.352 3.061 1.106 - 1TET H18 43 1.195 2.206 1.004 - 1TET H19 44 1.036 2.127 0.844 - 2TET C23 45 1.425 3.140 0.689 - 2TET O3 46 1.383 3.245 0.726 - 2TET C24 47 1.494 3.121 0.555 - 2TET C25 48 1.469 3.004 0.484 - 2TET C26 49 1.532 2.987 0.360 - 2TET C27 50 1.605 3.086 0.299 - 2TET C28 51 1.677 3.070 0.164 - 2TET C29 52 1.623 2.997 0.057 - 2TET C30 53 1.704 2.977 -0.060 - 2TET C31 54 1.832 3.023 -0.077 - 2TET O4 55 1.904 3.010 -0.192 - 2TET C32 56 1.830 3.044 -0.309 - 2TET C33 57 1.884 3.099 0.032 - 2TET C34 58 1.813 3.114 0.154 - 2TET C35 59 1.493 2.930 0.054 - 2TET C36 60 1.373 2.997 0.076 - 2TET C37 61 1.245 2.932 0.064 - 2TET C38 62 1.245 2.794 0.047 - 2TET C39 63 1.363 2.718 0.025 - 2TET C40 64 1.487 2.786 0.033 - 2TET C41 65 1.359 2.573 -0.012 - 2TET N2 66 1.310 2.561 -0.150 - 2TET C42 67 1.272 2.496 0.087 - 2TET C43 68 1.622 3.202 0.372 - 2TET C44 69 1.574 3.222 0.497 - 2TET H20 70 1.403 2.929 0.525 - 2TET H21 71 1.526 2.892 0.310 - 2TET H22 72 1.659 2.920 -0.142 - 2TET H23 73 1.805 3.150 -0.312 - 2TET H24 74 1.741 2.980 -0.316 - 2TET H25 75 1.893 3.027 -0.397 - 2TET H26 76 1.982 3.144 0.018 - 2TET H27 77 1.857 3.169 0.235 - 2TET H28 78 1.364 3.103 0.098 - 2TET H29 79 1.151 2.985 0.074 - 2TET H30 80 1.151 2.740 0.037 - 2TET H31 81 1.575 2.731 0.002 - 2TET H32 82 1.456 2.527 0.009 - 2TET H33 83 1.211 2.583 -0.164 - 2TET H34 84 1.278 2.388 0.069 - 2TET H35 85 1.168 2.530 0.088 - 2TET H36 86 1.317 2.509 0.186 - 2TET H37 87 1.681 3.281 0.328 - 2TET H38 88 1.594 3.313 0.552 - 3TET C45 89 1.396 2.546 -0.255 - 3TET O5 90 1.517 2.539 -0.242 - 3TET C46 91 1.341 2.563 -0.395 - 3TET C47 92 1.204 2.583 -0.416 - 3TET C48 93 1.151 2.600 -0.545 - 3TET C49 94 1.236 2.598 -0.653 - 3TET C50 95 1.188 2.609 -0.790 - 3TET C51 96 1.246 2.689 -0.896 - 3TET C52 97 1.192 2.676 -1.021 - 3TET C53 98 1.082 2.600 -1.050 - 3TET O6 99 1.033 2.609 -1.181 - 3TET C54 100 0.896 2.572 -1.199 - 3TET C55 101 1.032 2.512 -0.954 - 3TET C56 102 1.088 2.519 -0.829 - 3TET C57 103 1.353 2.788 -0.879 - 3TET C58 104 1.454 2.802 -0.976 - 3TET C59 105 1.558 2.894 -0.952 - 3TET C60 106 1.557 2.979 -0.847 - 3TET C61 107 1.457 2.974 -0.749 - 3TET C62 108 1.358 2.876 -0.764 - 3TET C63 109 1.462 3.069 -0.630 - 3TET N3 110 1.490 3.202 -0.674 - 3TET C64 111 1.564 3.025 -0.527 - 3TET C65 112 1.371 2.584 -0.631 - 3TET C66 113 1.426 2.568 -0.506 - 3TET H39 114 1.125 2.587 -0.341 - 3TET H40 115 1.044 2.616 -0.549 - 3TET H41 116 1.245 2.727 -1.101 - 3TET H42 117 0.866 2.592 -1.302 - 3TET H43 118 0.839 2.635 -1.130 - 3TET H44 119 0.878 2.466 -1.183 - 3TET H45 120 0.941 2.455 -0.969 - 3TET H46 121 1.051 2.452 -0.751 - 3TET H47 122 1.465 2.722 -1.048 - 3TET H48 123 1.642 2.895 -1.021 - 3TET H49 124 1.635 3.053 -0.829 - 3TET H50 125 1.287 2.875 -0.682 - 3TET H51 126 1.364 3.057 -0.583 - 3TET H52 127 1.588 3.229 -0.674 - 3TET H53 128 1.582 3.100 -0.451 - 3TET H54 129 1.662 3.011 -0.575 - 3TET H55 130 1.532 2.932 -0.479 - 3TET H56 131 1.437 2.587 -0.717 - 3TET H57 132 1.533 2.560 -0.489 - 4TET C67 133 1.392 3.298 -0.673 - 4TET O7 134 1.275 3.268 -0.648 - 4TET C68 135 1.417 3.443 -0.683 - 4TET C69 136 1.351 3.534 -0.602 - 4TET C70 137 1.370 3.669 -0.602 - 4TET C71 138 1.459 3.722 -0.692 - 4TET C72 139 1.473 3.873 -0.702 - 4TET C73 140 1.595 3.942 -0.690 - 4TET C74 141 1.594 4.081 -0.684 - 4TET C75 142 1.471 4.150 -0.698 - 4TET O8 143 1.455 4.282 -0.692 - 4TET C76 144 1.568 4.364 -0.710 - 4TET C77 145 1.356 4.077 -0.710 - 4TET C78 146 1.353 3.943 -0.716 - 4TET C79 147 1.729 3.880 -0.667 - 4TET C80 148 1.839 3.924 -0.736 - 4TET C81 149 1.962 3.860 -0.722 - 4TET C82 150 1.979 3.752 -0.633 - 4TET C83 151 1.867 3.714 -0.550 - 4TET C84 152 1.746 3.779 -0.569 - 4TET C85 153 1.886 3.597 -0.459 - 4TET N4 154 1.806 3.488 -0.507 - 4TET C86 155 1.848 3.626 -0.312 - 4TET C87 156 1.526 3.631 -0.779 - 4TET C88 157 1.514 3.491 -0.769 - 4TET H58 158 1.279 3.488 -0.535 - 4TET H59 159 1.317 3.735 -0.534 - 4TET H60 160 1.684 4.137 -0.658 - 4TET H61 161 1.599 4.367 -0.814 - 4TET H62 162 1.653 4.354 -0.642 - 4TET H63 163 1.521 4.462 -0.695 - 4TET H64 164 1.262 4.130 -0.717 - 4TET H65 165 1.257 3.893 -0.727 - 4TET H66 166 1.838 3.997 -0.816 - 4TET H67 167 2.048 3.888 -0.782 - 4TET H68 168 2.076 3.702 -0.631 - 4TET H69 169 1.660 3.747 -0.511 - 4TET H70 170 1.994 3.578 -0.456 - 4TET H71 171 1.706 3.482 -0.490 - 4TET H72 172 1.858 3.529 -0.261 - 4TET H73 173 1.744 3.659 -0.296 - 4TET H74 174 1.924 3.690 -0.267 - 4TET H75 175 1.596 3.677 -0.849 - 4TET H76 176 1.584 3.424 -0.819 - 5CAP C89 177 0.865 2.209 0.399 - 5CAP O9 178 0.951 2.281 0.484 - 5CAP H77 179 0.858 2.263 0.305 - 5CAP H78 180 0.766 2.181 0.437 - 5CAP H79 181 0.914 2.115 0.371 - 6CAP C90 182 1.913 3.439 -0.873 - 6CAP C91 183 2.005 3.364 -0.778 - 6CAP C92 184 2.148 3.402 -0.816 - 6CAP C93 185 1.987 3.213 -0.799 - 6CAP O10 186 1.980 3.409 -0.649 - 6CAP C94 187 1.852 3.397 -0.596 - 6CAP O11 188 1.775 3.309 -0.620 - 6CAP H80 189 1.898 3.540 -0.833 - 6CAP H81 190 1.823 3.382 -0.896 - 6CAP H82 191 1.966 3.458 -0.967 - 6CAP H83 192 2.163 3.511 -0.821 - 6CAP H84 193 2.179 3.355 -0.909 - 6CAP H85 194 2.220 3.370 -0.740 - 6CAP H86 195 2.053 3.159 -0.731 - 6CAP H87 196 1.884 3.177 -0.788 - 6CAP H88 197 2.014 3.187 -0.902 - 4.32522 4.32522 4.32522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 19800.0 - 197 - 1TET C1 1 0.932 2.308 0.610 - 1TET O1 2 0.895 2.192 0.629 - 1TET C2 3 1.037 2.369 0.696 - 1TET C3 4 1.102 2.486 0.655 - 1TET C4 5 1.202 2.546 0.739 - 1TET C5 6 1.225 2.495 0.868 - 1TET C6 7 1.320 2.553 0.969 - 1TET C7 8 1.333 2.687 0.994 - 1TET C8 9 1.431 2.733 1.084 - 1TET C9 10 1.518 2.640 1.152 - 1TET O2 11 1.606 2.692 1.240 - 1TET C10 12 1.660 2.609 1.338 - 1TET C11 13 1.508 2.503 1.114 - 1TET C12 14 1.409 2.462 1.024 - 1TET C13 15 1.242 2.786 0.929 - 1TET C14 16 1.100 2.770 0.930 - 1TET C15 17 1.028 2.862 0.856 - 1TET C16 18 1.086 2.972 0.792 - 1TET C17 19 1.222 2.997 0.802 - 1TET C18 20 1.301 2.900 0.867 - 1TET C19 21 1.278 3.123 0.730 - 1TET N1 22 1.374 3.082 0.633 - 1TET C20 23 1.345 3.211 0.830 - 1TET C21 24 1.147 2.381 0.904 - 1TET C22 25 1.058 2.321 0.822 - 1TET H1 26 1.085 2.536 0.561 - 1TET H2 27 1.256 2.633 0.707 - 1TET H3 28 1.448 2.838 1.108 - 1TET H4 29 1.732 2.665 1.398 - 1TET H5 30 1.723 2.529 1.298 - 1TET H6 31 1.584 2.562 1.402 - 1TET H7 32 1.571 2.426 1.156 - 1TET H8 33 1.401 2.357 0.999 - 1TET H9 34 1.051 2.693 0.988 - 1TET H10 35 0.920 2.855 0.855 - 1TET H11 36 1.021 3.046 0.747 - 1TET H12 37 1.409 2.917 0.864 - 1TET H13 38 1.194 3.177 0.687 - 1TET H14 39 1.440 3.008 0.657 - 1TET H15 40 1.391 3.295 0.780 - 1TET H16 41 1.422 3.157 0.885 - 1TET H17 42 1.271 3.258 0.896 - 1TET H18 43 1.157 2.330 0.999 - 1TET H19 44 0.989 2.244 0.856 - 2TET C23 45 1.394 3.147 0.506 - 2TET O3 46 1.330 3.245 0.481 - 2TET C24 47 1.503 3.094 0.422 - 2TET C25 48 1.530 2.961 0.421 - 2TET C26 49 1.625 2.918 0.329 - 2TET C27 50 1.711 3.005 0.255 - 2TET C28 51 1.811 2.947 0.168 - 2TET C29 52 1.772 2.863 0.053 - 2TET C30 53 1.883 2.808 -0.020 - 2TET C31 54 2.024 2.833 0.002 - 2TET O4 55 2.117 2.770 -0.080 - 2TET C32 56 2.255 2.810 -0.067 - 2TET C33 57 2.056 2.929 0.105 - 2TET C34 58 1.949 2.975 0.185 - 2TET C35 59 1.635 2.824 0.014 - 2TET C36 60 1.530 2.917 0.007 - 2TET C37 61 1.402 2.868 -0.020 - 2TET C38 62 1.378 2.730 -0.052 - 2TET C39 63 1.491 2.643 -0.044 - 2TET C40 64 1.616 2.689 -0.012 - 2TET C41 65 1.470 2.494 -0.079 - 2TET N2 66 1.412 2.482 -0.210 - 2TET C42 67 1.391 2.424 0.026 - 2TET C43 68 1.687 3.143 0.265 - 2TET C44 69 1.584 3.188 0.352 - 2TET H20 70 1.472 2.886 0.474 - 2TET H21 71 1.629 2.810 0.322 - 2TET H22 72 1.867 2.746 -0.108 - 2TET H23 73 2.271 2.918 -0.069 - 2TET H24 74 2.319 2.763 -0.142 - 2TET H25 75 2.283 2.763 0.028 - 2TET H26 76 2.159 2.952 0.128 - 2TET H27 77 1.971 3.054 0.258 - 2TET H28 78 1.540 3.021 0.032 - 2TET H29 79 1.326 2.946 -0.026 - 2TET H30 80 1.283 2.686 -0.078 - 2TET H31 81 1.700 2.621 -0.011 - 2TET H32 82 1.569 2.445 -0.074 - 2TET H33 83 1.318 2.522 -0.220 - 2TET H34 84 1.398 2.316 0.011 - 2TET H35 85 1.288 2.461 0.024 - 2TET H36 86 1.438 2.449 0.122 - 2TET H37 87 1.743 3.216 0.209 - 2TET H38 88 1.561 3.294 0.358 - 3TET C45 89 1.488 2.469 -0.326 - 3TET O5 90 1.603 2.431 -0.318 - 3TET C46 91 1.424 2.505 -0.452 - 3TET C47 92 1.285 2.528 -0.458 - 3TET C48 93 1.229 2.556 -0.581 - 3TET C49 94 1.305 2.577 -0.700 - 3TET C50 95 1.239 2.596 -0.831 - 3TET C51 96 1.276 2.702 -0.915 - 3TET C52 97 1.213 2.712 -1.043 - 3TET C53 98 1.121 2.613 -1.088 - 3TET O6 99 1.062 2.631 -1.214 - 3TET C54 100 1.011 2.517 -1.284 - 3TET C55 101 1.086 2.511 -0.997 - 3TET C56 102 1.141 2.500 -0.874 - 3TET C57 103 1.349 2.818 -0.867 - 3TET C58 104 1.458 2.861 -0.946 - 3TET C59 105 1.546 2.964 -0.905 - 3TET C60 106 1.514 3.037 -0.787 - 3TET C61 107 1.400 3.005 -0.718 - 3TET C62 108 1.322 2.893 -0.750 - 3TET C63 109 1.355 3.084 -0.593 - 3TET N3 110 1.371 3.231 -0.610 - 3TET C64 111 1.437 3.048 -0.476 - 3TET C65 112 1.445 2.560 -0.691 - 3TET C66 113 1.498 2.520 -0.568 - 3TET H39 114 1.219 2.521 -0.372 - 3TET H40 115 1.121 2.569 -0.581 - 3TET H41 116 1.229 2.801 -1.105 - 3TET H42 117 1.091 2.444 -1.291 - 3TET H43 118 0.976 2.552 -1.381 - 3TET H44 119 0.922 2.480 -1.230 - 3TET H45 120 1.013 2.439 -1.030 - 3TET H46 121 1.116 2.417 -0.809 - 3TET H47 122 1.479 2.813 -1.041 - 3TET H48 123 1.637 2.981 -0.962 - 3TET H49 124 1.577 3.116 -0.747 - 3TET H50 125 1.240 2.858 -0.689 - 3TET H51 126 1.252 3.056 -0.571 - 3TET H52 127 1.468 3.258 -0.627 - 3TET H53 128 1.414 3.096 -0.380 - 3TET H54 129 1.542 3.067 -0.497 - 3TET H55 130 1.426 2.943 -0.445 - 3TET H56 131 1.509 2.566 -0.779 - 3TET H57 132 1.604 2.497 -0.563 - 4TET C67 133 1.277 3.337 -0.590 - 4TET O7 134 1.162 3.302 -0.552 - 4TET C68 135 1.303 3.478 -0.612 - 4TET C69 136 1.214 3.579 -0.556 - 4TET C70 137 1.248 3.711 -0.566 - 4TET C71 138 1.371 3.755 -0.629 - 4TET C72 139 1.406 3.900 -0.631 - 4TET C73 140 1.543 3.953 -0.615 - 4TET C74 141 1.559 4.090 -0.619 - 4TET C75 142 1.453 4.178 -0.649 - 4TET O8 143 1.483 4.307 -0.664 - 4TET C76 144 1.376 4.400 -0.699 - 4TET C77 145 1.323 4.130 -0.662 - 4TET C78 146 1.303 3.991 -0.655 - 4TET C79 147 1.664 3.868 -0.596 - 4TET C80 148 1.781 3.910 -0.659 - 4TET C81 149 1.904 3.843 -0.633 - 4TET C82 150 1.911 3.733 -0.551 - 4TET C83 151 1.792 3.692 -0.484 - 4TET C84 152 1.669 3.757 -0.508 - 4TET C85 153 1.797 3.563 -0.405 - 4TET N4 154 1.708 3.465 -0.463 - 4TET C86 155 1.758 3.600 -0.260 - 4TET C87 156 1.448 3.658 -0.695 - 4TET C88 157 1.417 3.522 -0.682 - 4TET H58 158 1.124 3.544 -0.506 - 4TET H59 159 1.178 3.786 -0.529 - 4TET H60 160 1.659 4.131 -0.619 - 4TET H61 161 1.345 4.379 -0.801 - 4TET H62 162 1.406 4.505 -0.698 - 4TET H63 163 1.295 4.392 -0.625 - 4TET H64 164 1.236 4.194 -0.677 - 4TET H65 165 1.202 3.954 -0.654 - 4TET H66 166 1.778 3.990 -0.732 - 4TET H67 167 1.989 3.889 -0.682 - 4TET H68 168 2.005 3.678 -0.548 - 4TET H69 169 1.575 3.728 -0.461 - 4TET H70 170 1.901 3.526 -0.405 - 4TET H71 171 1.608 3.485 -0.473 - 4TET H72 172 1.650 3.621 -0.257 - 4TET H73 173 1.818 3.681 -0.221 - 4TET H74 174 1.765 3.514 -0.192 - 4TET H75 175 1.537 3.694 -0.746 - 4TET H76 176 1.488 3.454 -0.728 - 5CAP C89 177 0.770 2.326 0.432 - 5CAP O9 178 0.870 2.393 0.516 - 5CAP H77 179 0.822 2.259 0.364 - 5CAP H78 180 0.721 2.405 0.374 - 5CAP H79 181 0.697 2.274 0.495 - 6CAP C90 182 1.859 3.308 -0.801 - 6CAP C91 183 1.928 3.263 -0.667 - 6CAP C92 184 2.078 3.290 -0.676 - 6CAP C93 185 1.901 3.114 -0.650 - 6CAP O10 186 1.879 3.343 -0.559 - 6CAP C94 187 1.745 3.364 -0.548 - 6CAP O11 188 1.654 3.304 -0.605 - 6CAP H80 189 1.848 3.416 -0.806 - 6CAP H81 190 1.768 3.250 -0.819 - 6CAP H82 191 1.932 3.279 -0.877 - 6CAP H83 192 2.089 3.397 -0.696 - 6CAP H84 193 2.129 3.231 -0.754 - 6CAP H85 194 2.131 3.274 -0.582 - 6CAP H86 195 1.965 3.071 -0.572 - 6CAP H87 196 1.796 3.089 -0.636 - 6CAP H88 197 1.939 3.062 -0.738 - 4.33780 4.33780 4.33780 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20000.0 - 197 - 1TET C1 1 1.067 2.279 0.661 - 1TET O1 2 1.092 2.163 0.631 - 1TET C2 3 1.008 2.374 0.568 - 1TET C3 4 0.940 2.490 0.616 - 1TET C4 5 0.882 2.578 0.528 - 1TET C5 6 0.888 2.560 0.383 - 1TET C6 7 0.822 2.649 0.288 - 1TET C7 8 0.890 2.700 0.169 - 1TET C8 9 0.811 2.775 0.080 - 1TET C9 10 0.680 2.819 0.115 - 1TET O2 11 0.620 2.904 0.027 - 1TET C10 12 0.488 2.945 0.057 - 1TET C11 13 0.620 2.771 0.232 - 1TET C12 14 0.688 2.681 0.314 - 1TET C13 15 1.036 2.680 0.138 - 1TET C14 16 1.065 2.642 0.008 - 1TET C15 17 1.200 2.618 -0.029 - 1TET C16 18 1.302 2.631 0.063 - 1TET C17 19 1.275 2.676 0.192 - 1TET C18 20 1.145 2.708 0.229 - 1TET C19 21 1.379 2.706 0.304 - 1TET N1 22 1.509 2.751 0.261 - 1TET C20 23 1.398 2.575 0.385 - 1TET C21 24 0.952 2.441 0.337 - 1TET C22 25 1.010 2.351 0.426 - 1TET H1 26 0.924 2.511 0.721 - 1TET H2 27 0.816 2.655 0.566 - 1TET H3 28 0.851 2.814 -0.013 - 1TET H4 29 0.423 2.856 0.054 - 1TET H5 30 0.455 3.015 -0.020 - 1TET H6 31 0.480 2.995 0.154 - 1TET H7 32 0.527 2.818 0.261 - 1TET H8 33 0.630 2.657 0.402 - 1TET H9 34 0.987 2.630 -0.066 - 1TET H10 35 1.213 2.583 -0.131 - 1TET H11 36 1.408 2.613 0.041 - 1TET H12 37 1.130 2.744 0.330 - 1TET H13 38 1.330 2.775 0.374 - 1TET H14 39 1.577 2.681 0.231 - 1TET H15 40 1.465 2.598 0.469 - 1TET H16 41 1.440 2.503 0.315 - 1TET H17 42 1.302 2.535 0.421 - 1TET H18 43 0.960 2.419 0.230 - 1TET H19 44 1.056 2.257 0.396 - 2TET C23 45 1.554 2.879 0.268 - 2TET O3 46 1.476 2.966 0.312 - 2TET C24 47 1.696 2.910 0.222 - 2TET C25 48 1.792 2.810 0.192 - 2TET C26 49 1.930 2.844 0.167 - 2TET C27 50 1.973 2.978 0.173 - 2TET C28 51 2.110 3.006 0.188 - 2TET C29 52 2.183 3.102 0.108 - 2TET C30 53 2.311 3.140 0.135 - 2TET C31 54 2.384 3.074 0.235 - 2TET O4 55 2.512 3.119 0.252 - 2TET C32 56 2.588 3.070 0.364 - 2TET C33 57 2.322 2.976 0.316 - 2TET C34 58 2.188 2.946 0.289 - 2TET C35 59 2.113 3.171 -0.001 - 2TET C36 60 2.132 3.308 -0.026 - 2TET C37 61 2.063 3.375 -0.129 - 2TET C38 62 1.974 3.308 -0.217 - 2TET C39 63 1.964 3.171 -0.198 - 2TET C40 64 2.030 3.106 -0.094 - 2TET C41 65 1.865 3.090 -0.283 - 2TET N2 66 1.735 3.095 -0.215 - 2TET C42 67 1.919 2.956 -0.327 - 2TET C43 68 1.877 3.075 0.199 - 2TET C44 69 1.739 3.045 0.221 - 2TET H20 70 1.765 2.705 0.191 - 2TET H21 71 2.004 2.763 0.164 - 2TET H22 72 2.365 3.215 0.078 - 2TET H23 73 2.598 2.961 0.367 - 2TET H24 74 2.550 3.107 0.459 - 2TET H25 75 2.687 3.112 0.348 - 2TET H26 76 2.370 2.937 0.404 - 2TET H27 77 2.147 2.868 0.351 - 2TET H28 78 2.193 3.369 0.038 - 2TET H29 79 2.086 3.481 -0.130 - 2TET H30 80 1.925 3.367 -0.294 - 2TET H31 81 2.014 2.999 -0.081 - 2TET H32 82 1.842 3.142 -0.376 - 2TET H33 83 1.739 3.060 -0.119 - 2TET H34 84 2.023 2.979 -0.354 - 2TET H35 85 1.870 2.920 -0.418 - 2TET H36 86 1.918 2.881 -0.247 - 2TET H37 87 1.904 3.179 0.210 - 2TET H38 88 1.669 3.118 0.259 - 3TET C45 89 1.617 3.100 -0.277 - 3TET O5 90 1.609 3.102 -0.400 - 3TET C46 91 1.498 3.098 -0.195 - 3TET C47 92 1.502 3.126 -0.059 - 3TET C48 93 1.385 3.108 0.018 - 3TET C49 94 1.257 3.075 -0.045 - 3TET C50 95 1.133 3.069 0.036 - 3TET C51 96 1.004 3.103 -0.009 - 3TET C52 97 0.892 3.098 0.085 - 3TET C53 98 0.910 3.063 0.217 - 3TET O6 99 0.796 3.055 0.292 - 3TET C54 100 0.800 2.990 0.421 - 3TET C55 101 1.037 3.028 0.261 - 3TET C56 102 1.148 3.035 0.172 - 3TET C57 103 0.980 3.152 -0.142 - 3TET C58 104 0.915 3.076 -0.236 - 3TET C59 105 0.890 3.130 -0.362 - 3TET C60 106 0.922 3.263 -0.394 - 3TET C61 107 0.982 3.344 -0.301 - 3TET C62 108 1.010 3.287 -0.174 - 3TET C63 109 1.019 3.491 -0.329 - 3TET N3 110 1.165 3.492 -0.354 - 3TET C64 111 0.994 3.579 -0.209 - 3TET C65 112 1.254 3.046 -0.180 - 3TET C66 113 1.377 3.054 -0.248 - 3TET H39 114 1.586 3.157 0.003 - 3TET H40 115 1.380 3.134 0.124 - 3TET H41 116 0.788 3.101 0.054 - 3TET H42 117 0.701 2.987 0.468 - 3TET H43 118 0.862 3.053 0.485 - 3TET H44 119 0.847 2.891 0.411 - 3TET H45 120 1.062 2.997 0.362 - 3TET H46 121 1.241 3.009 0.221 - 3TET H47 122 0.885 2.974 -0.217 - 3TET H48 123 0.849 3.071 -0.442 - 3TET H49 124 0.895 3.297 -0.494 - 3TET H50 125 1.059 3.336 -0.090 - 3TET H51 126 0.966 3.532 -0.417 - 3TET H52 127 1.226 3.413 -0.333 - 3TET H53 128 1.003 3.683 -0.242 - 3TET H54 129 1.067 3.563 -0.129 - 3TET H55 130 0.894 3.565 -0.171 - 3TET H56 131 1.165 3.007 -0.228 - 3TET H57 132 1.373 3.027 -0.353 - 4TET C67 133 1.235 3.604 -0.396 - 4TET O7 134 1.183 3.713 -0.409 - 4TET C68 135 1.386 3.592 -0.413 - 4TET C69 136 1.458 3.471 -0.415 - 4TET C70 137 1.594 3.468 -0.434 - 4TET C71 138 1.672 3.587 -0.440 - 4TET C72 139 1.818 3.582 -0.471 - 4TET C73 140 1.873 3.497 -0.567 - 4TET C74 141 2.013 3.489 -0.577 - 4TET C75 142 2.097 3.570 -0.505 - 4TET O8 143 2.232 3.556 -0.503 - 4TET C76 144 2.286 3.548 -0.636 - 4TET C77 145 2.040 3.660 -0.410 - 4TET C78 146 1.898 3.663 -0.394 - 4TET C79 147 1.791 3.420 -0.659 - 4TET C80 148 1.698 3.483 -0.738 - 4TET C81 149 1.626 3.409 -0.830 - 4TET C82 150 1.637 3.269 -0.840 - 4TET C83 151 1.727 3.205 -0.762 - 4TET C84 152 1.801 3.282 -0.668 - 4TET C85 153 1.750 3.051 -0.779 - 4TET N4 154 1.675 2.973 -0.676 - 4TET C86 155 1.901 3.018 -0.765 - 4TET C87 156 1.604 3.710 -0.438 - 4TET C88 157 1.462 3.707 -0.425 - 4TET H58 158 1.404 3.378 -0.398 - 4TET H59 159 1.639 3.370 -0.448 - 4TET H60 160 2.060 3.420 -0.648 - 4TET H61 161 2.253 3.627 -0.705 - 4TET H62 162 2.266 3.450 -0.679 - 4TET H63 163 2.394 3.560 -0.633 - 4TET H64 164 2.098 3.731 -0.352 - 4TET H65 165 1.860 3.739 -0.327 - 4TET H66 166 1.681 3.589 -0.733 - 4TET H67 167 1.560 3.455 -0.902 - 4TET H68 168 1.584 3.214 -0.917 - 4TET H69 169 1.884 3.237 -0.613 - 4TET H70 170 1.717 3.015 -0.876 - 4TET H71 171 1.654 3.024 -0.590 - 4TET H72 172 1.922 2.919 -0.807 - 4TET H73 173 1.929 3.016 -0.660 - 4TET H74 174 1.969 3.083 -0.821 - 4TET H75 175 1.657 3.804 -0.441 - 4TET H76 176 1.415 3.805 -0.429 - 5CAP C89 177 1.168 2.245 0.875 - 5CAP O9 178 1.101 2.330 0.783 - 5CAP H77 179 1.133 2.142 0.867 - 5CAP H78 180 1.149 2.269 0.981 - 5CAP H79 181 1.276 2.253 0.860 - 6CAP C90 182 1.368 2.732 -0.852 - 6CAP C91 183 1.514 2.690 -0.847 - 6CAP C92 184 1.568 2.645 -0.984 - 6CAP C93 185 1.539 2.578 -0.744 - 6CAP O10 186 1.599 2.797 -0.814 - 6CAP C94 187 1.588 2.870 -0.698 - 6CAP O11 188 1.505 2.845 -0.608 - 6CAP H80 189 1.330 2.762 -0.755 - 6CAP H81 190 1.307 2.649 -0.891 - 6CAP H82 191 1.368 2.812 -0.927 - 6CAP H83 192 1.500 2.570 -1.025 - 6CAP H84 193 1.669 2.605 -0.980 - 6CAP H85 194 1.569 2.729 -1.054 - 6CAP H86 195 1.485 2.599 -0.651 - 6CAP H87 196 1.507 2.482 -0.785 - 6CAP H88 197 1.647 2.568 -0.723 - 4.33493 4.33493 4.33493 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20200.0 - 197 - 1TET C1 1 0.890 2.428 0.378 - 1TET O1 2 0.805 2.343 0.336 - 1TET C2 3 0.950 2.408 0.515 - 1TET C3 4 1.072 2.467 0.554 - 1TET C4 5 1.121 2.455 0.682 - 1TET C5 6 1.053 2.384 0.784 - 1TET C6 7 1.096 2.383 0.923 - 1TET C7 8 1.129 2.497 0.991 - 1TET C8 9 1.183 2.487 1.121 - 1TET C9 10 1.220 2.359 1.176 - 1TET O2 11 1.278 2.354 1.303 - 1TET C10 12 1.358 2.243 1.339 - 1TET C11 13 1.178 2.242 1.104 - 1TET C12 14 1.117 2.258 0.984 - 1TET C13 15 1.099 2.633 0.939 - 1TET C14 16 0.974 2.682 0.907 - 1TET C15 17 0.947 2.816 0.871 - 1TET C16 18 1.051 2.901 0.869 - 1TET C17 19 1.175 2.867 0.920 - 1TET C18 20 1.199 2.732 0.944 - 1TET C19 21 1.282 2.978 0.947 - 1TET N1 22 1.394 2.961 0.854 - 1TET C20 23 1.342 2.969 1.083 - 1TET C21 24 0.932 2.323 0.745 - 1TET C22 25 0.878 2.338 0.613 - 1TET H1 26 1.135 2.514 0.479 - 1TET H2 27 1.222 2.488 0.706 - 1TET H3 28 1.200 2.574 1.184 - 1TET H4 29 1.416 2.206 1.255 - 1TET H5 30 1.290 2.160 1.364 - 1TET H6 31 1.424 2.264 1.422 - 1TET H7 32 1.191 2.143 1.145 - 1TET H8 33 1.075 2.170 0.934 - 1TET H9 34 0.890 2.613 0.900 - 1TET H10 35 0.843 2.842 0.851 - 1TET H11 36 1.044 3.005 0.838 - 1TET H12 37 1.296 2.698 0.977 - 1TET H13 38 1.232 3.076 0.939 - 1TET H14 39 1.412 2.864 0.828 - 1TET H15 40 1.428 3.036 1.089 - 1TET H16 41 1.377 2.870 1.114 - 1TET H17 42 1.269 2.998 1.159 - 1TET H18 43 0.879 2.277 0.829 - 1TET H19 44 0.784 2.289 0.588 - 2TET C23 45 1.470 3.060 0.797 - 2TET O3 46 1.465 3.175 0.838 - 2TET C24 47 1.575 3.023 0.702 - 2TET C25 48 1.558 2.895 0.630 - 2TET C26 49 1.660 2.862 0.545 - 2TET C27 50 1.764 2.947 0.507 - 2TET C28 51 1.879 2.898 0.424 - 2TET C29 52 1.852 2.840 0.298 - 2TET C30 53 1.963 2.783 0.226 - 2TET C31 54 2.095 2.793 0.275 - 2TET O4 55 2.193 2.725 0.208 - 2TET C32 56 2.329 2.751 0.233 - 2TET C33 57 2.113 2.862 0.397 - 2TET C34 58 2.007 2.903 0.474 - 2TET C35 59 1.712 2.832 0.233 - 2TET C36 60 1.642 2.949 0.222 - 2TET C37 61 1.523 2.961 0.150 - 2TET C38 62 1.468 2.849 0.084 - 2TET C39 63 1.538 2.727 0.087 - 2TET C40 64 1.664 2.721 0.157 - 2TET C41 65 1.487 2.608 0.012 - 2TET N2 66 1.428 2.650 -0.112 - 2TET C42 67 1.383 2.531 0.081 - 2TET C43 68 1.773 3.074 0.565 - 2TET C44 69 1.680 3.105 0.661 - 2TET H20 70 1.470 2.831 0.639 - 2TET H21 71 1.655 2.761 0.509 - 2TET H22 72 1.952 2.746 0.125 - 2TET H23 73 2.363 2.720 0.333 - 2TET H24 74 2.340 2.860 0.236 - 2TET H25 75 2.391 2.715 0.152 - 2TET H26 76 2.211 2.874 0.443 - 2TET H27 77 2.028 2.951 0.569 - 2TET H28 78 1.685 3.039 0.264 - 2TET H29 79 1.466 3.053 0.156 - 2TET H30 80 1.373 2.861 0.032 - 2TET H31 81 1.728 2.633 0.159 - 2TET H32 82 1.578 2.548 -0.001 - 2TET H33 83 1.327 2.666 -0.114 - 2TET H34 84 1.294 2.589 0.105 - 2TET H35 85 1.423 2.494 0.176 - 2TET H36 86 1.355 2.445 0.019 - 2TET H37 87 1.851 3.146 0.543 - 2TET H38 88 1.676 3.203 0.709 - 3TET C45 89 1.491 2.659 -0.235 - 3TET O5 90 1.614 2.642 -0.242 - 3TET C46 91 1.412 2.669 -0.357 - 3TET C47 92 1.272 2.690 -0.360 - 3TET C48 93 1.196 2.675 -0.477 - 3TET C49 94 1.257 2.667 -0.602 - 3TET C50 95 1.173 2.664 -0.726 - 3TET C51 96 1.208 2.723 -0.853 - 3TET C52 97 1.129 2.710 -0.961 - 3TET C53 98 1.017 2.630 -0.955 - 3TET O6 99 0.947 2.622 -1.072 - 3TET C54 100 0.843 2.523 -1.082 - 3TET C55 101 0.980 2.562 -0.837 - 3TET C56 102 1.065 2.575 -0.724 - 3TET C57 103 1.317 2.825 -0.868 - 3TET C58 104 1.394 2.830 -0.986 - 3TET C59 105 1.486 2.940 -1.014 - 3TET C60 106 1.505 3.042 -0.919 - 3TET C61 107 1.425 3.039 -0.805 - 3TET C62 108 1.334 2.934 -0.785 - 3TET C63 109 1.426 3.147 -0.696 - 3TET N3 110 1.460 3.274 -0.751 - 3TET C64 111 1.529 3.103 -0.589 - 3TET C65 112 1.391 2.649 -0.604 - 3TET C66 113 1.468 2.650 -0.486 - 3TET H39 114 1.217 2.708 -0.267 - 3TET H40 115 1.088 2.679 -0.470 - 3TET H41 116 1.145 2.763 -1.054 - 3TET H42 117 0.786 2.531 -1.175 - 3TET H43 118 0.769 2.521 -1.002 - 3TET H44 119 0.899 2.428 -1.085 - 3TET H45 120 0.887 2.508 -0.821 - 3TET H46 121 1.036 2.528 -0.629 - 3TET H47 122 1.381 2.744 -1.052 - 3TET H48 123 1.538 2.946 -1.108 - 3TET H49 124 1.578 3.119 -0.937 - 3TET H50 125 1.270 2.931 -0.698 - 3TET H51 126 1.321 3.149 -0.666 - 3TET H52 127 1.557 3.301 -0.732 - 3TET H53 128 1.549 3.186 -0.521 - 3TET H54 129 1.623 3.074 -0.636 - 3TET H55 130 1.479 3.028 -0.525 - 3TET H56 131 1.447 2.626 -0.693 - 3TET H57 132 1.576 2.641 -0.493 - 4TET C67 133 1.380 3.359 -0.822 - 4TET O7 134 1.256 3.335 -0.820 - 4TET C68 135 1.426 3.495 -0.869 - 4TET C69 136 1.337 3.597 -0.896 - 4TET C70 137 1.375 3.717 -0.946 - 4TET C71 138 1.513 3.752 -0.966 - 4TET C72 139 1.557 3.892 -1.005 - 4TET C73 140 1.684 3.944 -0.966 - 4TET C74 141 1.733 4.059 -1.028 - 4TET C75 142 1.658 4.122 -1.129 - 4TET O8 143 1.725 4.229 -1.182 - 4TET C76 144 1.694 4.269 -1.317 - 4TET C77 145 1.533 4.078 -1.163 - 4TET C78 146 1.488 3.960 -1.106 - 4TET C79 147 1.775 3.896 -0.863 - 4TET C80 148 1.916 3.873 -0.886 - 4TET C81 149 1.994 3.818 -0.787 - 4TET C82 150 1.937 3.783 -0.661 - 4TET C83 151 1.803 3.808 -0.631 - 4TET C84 152 1.723 3.857 -0.737 - 4TET C85 153 1.746 3.754 -0.504 - 4TET N4 154 1.669 3.635 -0.524 - 4TET C86 155 1.651 3.858 -0.435 - 4TET C87 156 1.604 3.644 -0.947 - 4TET C88 157 1.560 3.519 -0.893 - 4TET H58 158 1.236 3.575 -0.865 - 4TET H59 159 1.301 3.795 -0.960 - 4TET H60 160 1.822 4.112 -0.995 - 4TET H61 161 1.767 4.343 -1.350 - 4TET H62 162 1.594 4.312 -1.324 - 4TET H63 163 1.694 4.184 -1.387 - 4TET H64 164 1.473 4.135 -1.233 - 4TET H65 165 1.387 3.930 -1.134 - 4TET H66 166 1.964 3.907 -0.978 - 4TET H67 167 2.099 3.800 -0.806 - 4TET H68 168 2.004 3.736 -0.591 - 4TET H69 169 1.616 3.869 -0.730 - 4TET H70 170 1.826 3.738 -0.432 - 4TET H71 171 1.587 3.638 -0.585 - 4TET H72 172 1.571 3.881 -0.505 - 4TET H73 173 1.711 3.945 -0.409 - 4TET H74 174 1.604 3.815 -0.345 - 4TET H75 175 1.709 3.650 -0.973 - 4TET H76 176 1.646 3.455 -0.874 - 5CAP C89 177 0.855 2.559 0.185 - 5CAP O9 178 0.934 2.533 0.301 - 5CAP H77 179 0.867 2.481 0.110 - 5CAP H78 180 0.890 2.653 0.141 - 5CAP H79 181 0.752 2.577 0.219 - 6CAP C90 182 1.903 3.291 -0.614 - 6CAP C91 183 1.913 3.374 -0.489 - 6CAP C92 184 2.056 3.411 -0.464 - 6CAP C93 185 1.853 3.298 -0.370 - 6CAP O10 186 1.850 3.504 -0.492 - 6CAP C94 187 1.721 3.513 -0.535 - 6CAP O11 188 1.644 3.428 -0.573 - 6CAP H80 189 1.917 3.345 -0.708 - 6CAP H81 190 1.802 3.250 -0.619 - 6CAP H82 191 1.964 3.200 -0.614 - 6CAP H83 192 2.098 3.464 -0.549 - 6CAP H84 193 2.116 3.324 -0.435 - 6CAP H85 194 2.065 3.488 -0.386 - 6CAP H86 195 1.749 3.267 -0.373 - 6CAP H87 196 1.907 3.203 -0.356 - 6CAP H88 197 1.865 3.358 -0.279 - 4.33081 4.33081 4.33081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 21000.0 - 197 - 1TET C1 1 1.069 3.256 0.641 - 1TET O1 2 1.002 3.310 0.725 - 1TET C2 3 1.053 3.107 0.631 - 1TET C3 4 1.166 3.028 0.596 - 1TET C4 5 1.170 2.890 0.615 - 1TET C5 6 1.055 2.820 0.658 - 1TET C6 7 1.064 2.678 0.663 - 1TET C7 8 1.161 2.610 0.739 - 1TET C8 9 1.168 2.468 0.734 - 1TET C9 10 1.075 2.396 0.662 - 1TET O2 11 1.097 2.266 0.665 - 1TET C10 12 1.002 2.178 0.597 - 1TET C11 13 0.970 2.458 0.596 - 1TET C12 14 0.962 2.603 0.599 - 1TET C13 15 1.256 2.678 0.830 - 1TET C14 16 1.218 2.779 0.908 - 1TET C15 17 1.309 2.841 0.987 - 1TET C16 18 1.443 2.802 0.996 - 1TET C17 19 1.488 2.702 0.917 - 1TET C18 20 1.394 2.630 0.837 - 1TET C19 21 1.631 2.648 0.915 - 1TET N1 22 1.693 2.642 0.775 - 1TET C20 23 1.652 2.513 0.980 - 1TET C21 24 0.936 2.898 0.684 - 1TET C22 25 0.936 3.039 0.674 - 1TET H1 26 1.255 3.077 0.559 - 1TET H2 27 1.254 2.830 0.585 - 1TET H3 28 1.245 2.407 0.780 - 1TET H4 29 0.907 2.197 0.648 - 1TET H5 30 1.024 2.072 0.608 - 1TET H6 31 0.995 2.210 0.492 - 1TET H7 32 0.891 2.406 0.545 - 1TET H8 33 0.875 2.646 0.548 - 1TET H9 34 1.117 2.818 0.907 - 1TET H10 35 1.276 2.924 1.051 - 1TET H11 36 1.512 2.855 1.062 - 1TET H12 37 1.416 2.541 0.780 - 1TET H13 38 1.692 2.718 0.971 - 1TET H14 39 1.699 2.553 0.726 - 1TET H15 40 1.748 2.467 0.957 - 1TET H16 41 1.568 2.444 0.963 - 1TET H17 42 1.661 2.536 1.086 - 1TET H18 43 0.847 2.851 0.724 - 1TET H19 44 0.847 3.097 0.695 - 2TET C23 45 1.770 2.743 0.719 - 2TET O3 46 1.790 2.841 0.786 - 2TET C24 47 1.844 2.707 0.590 - 2TET C25 48 1.812 2.594 0.519 - 2TET C26 49 1.879 2.562 0.400 - 2TET C27 50 1.979 2.646 0.351 - 2TET C28 51 2.043 2.608 0.222 - 2TET C29 52 1.975 2.591 0.105 - 2TET C30 53 2.059 2.562 -0.006 - 2TET C31 54 2.201 2.547 -0.004 - 2TET O4 55 2.261 2.502 -0.118 - 2TET C32 56 2.407 2.491 -0.134 - 2TET C33 57 2.260 2.572 0.122 - 2TET C34 58 2.182 2.603 0.230 - 2TET C35 59 1.828 2.595 0.079 - 2TET C36 60 1.754 2.700 0.128 - 2TET C37 61 1.616 2.697 0.113 - 2TET C38 62 1.554 2.601 0.035 - 2TET C39 63 1.629 2.496 -0.019 - 2TET C40 64 1.768 2.489 0.012 - 2TET C41 65 1.563 2.395 -0.105 - 2TET N2 66 1.470 2.460 -0.195 - 2TET C42 67 1.500 2.284 -0.013 - 2TET C43 68 2.017 2.756 0.424 - 2TET C44 69 1.945 2.789 0.538 - 2TET H20 70 1.733 2.526 0.552 - 2TET H21 71 1.852 2.473 0.343 - 2TET H22 72 2.003 2.544 -0.098 - 2TET H23 73 2.444 2.405 -0.076 - 2TET H24 74 2.457 2.587 -0.119 - 2TET H25 75 2.427 2.464 -0.238 - 2TET H26 76 2.366 2.558 0.137 - 2TET H27 77 2.243 2.617 0.320 - 2TET H28 78 1.803 2.777 0.187 - 2TET H29 79 1.558 2.776 0.160 - 2TET H30 80 1.447 2.608 0.014 - 2TET H31 81 1.829 2.413 -0.035 - 2TET H32 82 1.637 2.344 -0.168 - 2TET H33 83 1.372 2.466 -0.170 - 2TET H34 84 1.578 2.229 0.040 - 2TET H35 85 1.443 2.205 -0.063 - 2TET H36 86 1.429 2.332 0.054 - 2TET H37 87 2.092 2.825 0.388 - 2TET H38 88 1.971 2.879 0.593 - 3TET C45 89 1.498 2.490 -0.325 - 3TET O5 90 1.613 2.494 -0.363 - 3TET C46 91 1.387 2.553 -0.405 - 3TET C47 92 1.251 2.541 -0.372 - 3TET C48 93 1.150 2.588 -0.455 - 3TET C49 94 1.174 2.642 -0.585 - 3TET C50 95 1.070 2.666 -0.688 - 3TET C51 96 1.075 2.771 -0.783 - 3TET C52 97 0.983 2.782 -0.893 - 3TET C53 98 0.881 2.683 -0.907 - 3TET O6 99 0.778 2.688 -0.997 - 3TET C54 100 0.794 2.774 -1.106 - 3TET C55 101 0.874 2.580 -0.811 - 3TET C56 102 0.966 2.575 -0.709 - 3TET C57 103 1.177 2.876 -0.785 - 3TET C58 104 1.262 2.891 -0.898 - 3TET C59 105 1.355 2.996 -0.902 - 3TET C60 106 1.368 3.084 -0.790 - 3TET C61 107 1.283 3.071 -0.677 - 3TET C62 108 1.189 2.966 -0.677 - 3TET C63 109 1.282 3.165 -0.556 - 3TET N3 110 1.294 3.298 -0.607 - 3TET C64 111 1.396 3.133 -0.466 - 3TET C65 112 1.309 2.657 -0.611 - 3TET C66 113 1.410 2.618 -0.527 - 3TET H39 114 1.230 2.485 -0.282 - 3TET H40 115 1.048 2.569 -0.422 - 3TET H41 116 0.989 2.862 -0.966 - 3TET H42 117 0.896 2.766 -1.146 - 3TET H43 118 0.787 2.879 -1.077 - 3TET H44 119 0.729 2.750 -1.191 - 3TET H45 120 0.796 2.506 -0.818 - 3TET H46 121 0.970 2.498 -0.632 - 3TET H47 122 1.250 2.824 -0.983 - 3TET H48 123 1.427 3.009 -0.983 - 3TET H49 124 1.434 3.170 -0.797 - 3TET H50 125 1.135 2.946 -0.585 - 3TET H51 126 1.190 3.149 -0.499 - 3TET H52 127 1.389 3.336 -0.611 - 3TET H53 128 1.358 3.042 -0.417 - 3TET H54 129 1.401 3.208 -0.386 - 3TET H55 130 1.494 3.121 -0.511 - 3TET H56 131 1.344 2.705 -0.703 - 3TET H57 132 1.510 2.635 -0.566 - 4TET C67 133 1.205 3.398 -0.586 - 4TET O7 134 1.098 3.377 -0.531 - 4TET C68 135 1.249 3.536 -0.632 - 4TET C69 136 1.183 3.646 -0.574 - 4TET C70 137 1.212 3.781 -0.592 - 4TET C71 138 1.320 3.811 -0.682 - 4TET C72 139 1.351 3.954 -0.718 - 4TET C73 140 1.482 4.012 -0.715 - 4TET C74 141 1.493 4.153 -0.749 - 4TET C75 142 1.383 4.228 -0.796 - 4TET O8 143 1.389 4.361 -0.832 - 4TET C76 144 1.513 4.425 -0.844 - 4TET C77 145 1.257 4.171 -0.787 - 4TET C78 146 1.242 4.036 -0.754 - 4TET C79 147 1.603 3.938 -0.661 - 4TET C80 148 1.727 3.957 -0.727 - 4TET C81 149 1.840 3.889 -0.681 - 4TET C82 150 1.831 3.809 -0.572 - 4TET C83 151 1.709 3.787 -0.508 - 4TET C84 152 1.595 3.854 -0.554 - 4TET C85 153 1.710 3.689 -0.398 - 4TET N4 154 1.628 3.576 -0.434 - 4TET C86 155 1.660 3.758 -0.264 - 4TET C87 156 1.388 3.702 -0.737 - 4TET C88 157 1.353 3.568 -0.715 - 4TET H58 158 1.106 3.621 -0.502 - 4TET H59 159 1.162 3.856 -0.531 - 4TET H60 160 1.593 4.193 -0.736 - 4TET H61 161 1.567 4.421 -0.749 - 4TET H62 162 1.490 4.527 -0.876 - 4TET H63 163 1.571 4.384 -0.926 - 4TET H64 164 1.169 4.228 -0.813 - 4TET H65 165 1.140 3.998 -0.758 - 4TET H66 166 1.735 4.030 -0.807 - 4TET H67 167 1.938 3.896 -0.728 - 4TET H68 168 1.916 3.758 -0.529 - 4TET H69 169 1.498 3.841 -0.507 - 4TET H70 170 1.812 3.656 -0.382 - 4TET H71 171 1.536 3.602 -0.468 - 4TET H72 172 1.720 3.847 -0.246 - 4TET H73 173 1.669 3.689 -0.180 - 4TET H74 174 1.555 3.782 -0.272 - 4TET H75 175 1.468 3.727 -0.806 - 4TET H76 176 1.414 3.495 -0.767 - 5CAP C89 177 1.231 3.424 0.640 - 5CAP O9 178 1.169 3.309 0.574 - 5CAP H77 179 1.153 3.500 0.660 - 5CAP H78 180 1.307 3.472 0.577 - 5CAP H79 181 1.286 3.395 0.729 - 6CAP C90 182 1.820 3.270 -0.682 - 6CAP C91 183 1.865 3.321 -0.545 - 6CAP C92 184 2.020 3.329 -0.549 - 6CAP C93 185 1.823 3.227 -0.433 - 6CAP O10 186 1.807 3.450 -0.522 - 6CAP C94 187 1.675 3.465 -0.501 - 6CAP O11 188 1.587 3.395 -0.547 - 6CAP H80 189 1.836 3.355 -0.748 - 6CAP H81 190 1.719 3.229 -0.690 - 6CAP H82 191 1.883 3.185 -0.707 - 6CAP H83 192 2.056 3.370 -0.643 - 6CAP H84 193 2.073 3.239 -0.520 - 6CAP H85 194 2.053 3.400 -0.471 - 6CAP H86 195 1.837 3.279 -0.338 - 6CAP H87 196 1.718 3.197 -0.445 - 6CAP H88 197 1.886 3.137 -0.435 - 4.30305 4.30305 4.30305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 21200.0 - 197 - 1TET C1 1 1.483 3.224 1.017 - 1TET O1 2 1.425 3.288 1.102 - 1TET C2 3 1.407 3.119 0.950 - 1TET C3 4 1.463 3.036 0.851 - 1TET C4 5 1.387 2.928 0.797 - 1TET C5 6 1.254 2.909 0.826 - 1TET C6 7 1.184 2.794 0.762 - 1TET C7 8 1.231 2.660 0.764 - 1TET C8 9 1.159 2.565 0.691 - 1TET C9 10 1.034 2.590 0.631 - 1TET O2 11 0.969 2.488 0.568 - 1TET C10 12 0.838 2.508 0.516 - 1TET C11 13 0.994 2.721 0.637 - 1TET C12 14 1.063 2.821 0.697 - 1TET C13 15 1.347 2.609 0.841 - 1TET C14 16 1.381 2.665 0.969 - 1TET C15 17 1.492 2.627 1.037 - 1TET C16 18 1.576 2.529 0.986 - 1TET C17 19 1.544 2.463 0.868 - 1TET C18 20 1.433 2.505 0.791 - 1TET C19 21 1.632 2.347 0.818 - 1TET N1 22 1.691 2.377 0.690 - 1TET C20 23 1.548 2.222 0.815 - 1TET C21 24 1.194 2.994 0.921 - 1TET C22 25 1.265 3.104 0.972 - 1TET H1 26 1.567 3.045 0.820 - 1TET H2 27 1.434 2.862 0.724 - 1TET H3 28 1.200 2.465 0.686 - 1TET H4 29 0.842 2.569 0.426 - 1TET H5 30 0.774 2.563 0.586 - 1TET H6 31 0.778 2.417 0.505 - 1TET H7 32 0.902 2.758 0.591 - 1TET H8 33 1.025 2.922 0.693 - 1TET H9 34 1.311 2.728 1.022 - 1TET H10 35 1.506 2.679 1.132 - 1TET H11 36 1.669 2.493 1.032 - 1TET H12 37 1.411 2.460 0.695 - 1TET H13 38 1.711 2.333 0.891 - 1TET H14 39 1.642 2.341 0.608 - 1TET H15 40 1.611 2.142 0.854 - 1TET H16 41 1.510 2.203 0.715 - 1TET H17 42 1.464 2.223 0.885 - 1TET H18 43 1.086 2.992 0.930 - 1TET H19 44 1.218 3.177 1.039 - 2TET C23 45 1.804 2.453 0.674 - 2TET O3 46 1.853 2.512 0.768 - 2TET C24 47 1.851 2.475 0.540 - 2TET C25 48 1.803 2.404 0.429 - 2TET C26 49 1.841 2.434 0.296 - 2TET C27 50 1.946 2.523 0.273 - 2TET C28 51 2.017 2.529 0.143 - 2TET C29 52 1.954 2.529 0.014 - 2TET C30 53 2.029 2.516 -0.104 - 2TET C31 54 2.171 2.505 -0.101 - 2TET O4 55 2.248 2.508 -0.218 - 2TET C32 56 2.377 2.578 -0.216 - 2TET C33 57 2.233 2.498 0.027 - 2TET C34 58 2.155 2.516 0.142 - 2TET C35 59 1.808 2.530 0.000 - 2TET C36 60 1.725 2.617 0.078 - 2TET C37 61 1.583 2.626 0.067 - 2TET C38 62 1.518 2.536 -0.021 - 2TET C39 63 1.597 2.448 -0.099 - 2TET C40 64 1.736 2.443 -0.085 - 2TET C41 65 1.524 2.354 -0.198 - 2TET N2 66 1.434 2.421 -0.289 - 2TET C42 67 1.451 2.246 -0.129 - 2TET C43 68 1.998 2.595 0.388 - 2TET C44 69 1.948 2.570 0.519 - 2TET H20 70 1.731 2.324 0.444 - 2TET H21 71 1.802 2.378 0.212 - 2TET H22 72 1.986 2.508 -0.203 - 2TET H23 73 2.362 2.674 -0.167 - 2TET H24 74 2.418 2.588 -0.317 - 2TET H25 75 2.446 2.521 -0.153 - 2TET H26 76 2.341 2.490 0.031 - 2TET H27 77 2.210 2.516 0.236 - 2TET H28 78 1.770 2.683 0.150 - 2TET H29 79 1.531 2.704 0.120 - 2TET H30 80 1.411 2.544 -0.032 - 2TET H31 81 1.795 2.372 -0.142 - 2TET H32 82 1.603 2.307 -0.256 - 2TET H33 83 1.336 2.430 -0.259 - 2TET H34 84 1.518 2.187 -0.067 - 2TET H35 85 1.399 2.180 -0.198 - 2TET H36 86 1.369 2.285 -0.066 - 2TET H37 87 2.078 2.669 0.378 - 2TET H38 88 1.984 2.629 0.603 - 3TET C45 89 1.475 2.501 -0.390 - 3TET O5 90 1.593 2.501 -0.414 - 3TET C46 91 1.380 2.574 -0.476 - 3TET C47 92 1.243 2.573 -0.444 - 3TET C48 93 1.154 2.621 -0.539 - 3TET C49 94 1.194 2.682 -0.665 - 3TET C50 95 1.094 2.726 -0.757 - 3TET C51 96 1.096 2.852 -0.828 - 3TET C52 97 0.991 2.879 -0.915 - 3TET C53 98 0.885 2.797 -0.944 - 3TET O6 99 0.789 2.839 -1.033 - 3TET C54 100 0.691 2.740 -1.082 - 3TET C55 101 0.880 2.684 -0.863 - 3TET C56 102 0.981 2.650 -0.772 - 3TET C57 103 1.204 2.955 -0.796 - 3TET C58 104 1.300 2.990 -0.892 - 3TET C59 105 1.397 3.088 -0.864 - 3TET C60 106 1.411 3.139 -0.735 - 3TET C61 107 1.319 3.097 -0.635 - 3TET C62 108 1.218 3.003 -0.668 - 3TET C63 109 1.332 3.156 -0.495 - 3TET N3 110 1.332 3.302 -0.505 - 3TET C64 111 1.465 3.112 -0.425 - 3TET C65 112 1.333 2.693 -0.685 - 3TET C66 113 1.422 2.641 -0.592 - 3TET H39 114 1.212 2.521 -0.353 - 3TET H40 115 1.049 2.616 -0.512 - 3TET H41 116 0.997 2.975 -0.965 - 3TET H42 117 0.627 2.787 -1.157 - 3TET H43 118 0.630 2.699 -1.001 - 3TET H44 119 0.748 2.659 -1.128 - 3TET H45 120 0.800 2.611 -0.866 - 3TET H46 121 0.970 2.561 -0.711 - 3TET H47 122 1.294 2.942 -0.990 - 3TET H48 123 1.462 3.118 -0.946 - 3TET H49 124 1.480 3.215 -0.701 - 3TET H50 125 1.145 2.968 -0.596 - 3TET H51 126 1.253 3.118 -0.429 - 3TET H52 127 1.418 3.348 -0.536 - 3TET H53 128 1.547 3.176 -0.459 - 3TET H54 129 1.491 3.009 -0.452 - 3TET H55 130 1.451 3.117 -0.317 - 3TET H56 131 1.370 2.747 -0.772 - 3TET H57 132 1.525 2.660 -0.618 - 4TET C67 133 1.219 3.381 -0.500 - 4TET O7 134 1.118 3.321 -0.461 - 4TET C68 135 1.220 3.526 -0.527 - 4TET C69 136 1.142 3.621 -0.453 - 4TET C70 137 1.144 3.758 -0.486 - 4TET C71 138 1.222 3.807 -0.596 - 4TET C72 139 1.221 3.954 -0.628 - 4TET C73 140 1.335 4.033 -0.660 - 4TET C74 141 1.315 4.164 -0.696 - 4TET C75 142 1.193 4.224 -0.712 - 4TET O8 143 1.186 4.349 -0.768 - 4TET C76 144 1.090 4.433 -0.704 - 4TET C77 145 1.077 4.147 -0.680 - 4TET C78 146 1.097 4.016 -0.635 - 4TET C79 147 1.469 3.985 -0.645 - 4TET C80 148 1.559 4.026 -0.739 - 4TET C81 149 1.695 3.991 -0.731 - 4TET C82 150 1.746 3.912 -0.630 - 4TET C83 151 1.651 3.853 -0.541 - 4TET C84 152 1.518 3.895 -0.547 - 4TET C85 153 1.707 3.757 -0.439 - 4TET N4 154 1.636 3.628 -0.447 - 4TET C86 155 1.703 3.805 -0.291 - 4TET C87 156 1.302 3.714 -0.668 - 4TET C88 157 1.304 3.578 -0.631 - 4TET H58 158 1.093 3.583 -0.365 - 4TET H59 159 1.081 3.821 -0.424 - 4TET H60 160 1.394 4.233 -0.728 - 4TET H61 161 1.101 4.536 -0.738 - 4TET H62 162 1.107 4.432 -0.596 - 4TET H63 163 0.991 4.400 -0.736 - 4TET H64 164 0.979 4.191 -0.697 - 4TET H65 165 1.002 3.964 -0.615 - 4TET H66 166 1.532 4.090 -0.823 - 4TET H67 167 1.770 4.027 -0.801 - 4TET H68 168 1.852 3.891 -0.626 - 4TET H69 169 1.447 3.862 -0.471 - 4TET H70 170 1.813 3.736 -0.457 - 4TET H71 171 1.539 3.622 -0.416 - 4TET H72 172 1.767 3.894 -0.283 - 4TET H73 173 1.746 3.730 -0.223 - 4TET H74 174 1.599 3.823 -0.261 - 4TET H75 175 1.365 3.762 -0.741 - 4TET H76 176 1.354 3.507 -0.695 - 5CAP C89 177 1.687 3.338 1.059 - 5CAP O9 178 1.610 3.237 0.987 - 5CAP H77 179 1.791 3.308 1.044 - 5CAP H78 180 1.670 3.335 1.167 - 5CAP H79 181 1.670 3.437 1.016 - 6CAP C90 182 1.740 3.415 -0.813 - 6CAP C91 183 1.839 3.434 -0.699 - 6CAP C92 184 1.981 3.480 -0.747 - 6CAP C93 185 1.857 3.299 -0.629 - 6CAP O10 186 1.795 3.535 -0.603 - 6CAP C94 187 1.674 3.531 -0.542 - 6CAP O11 188 1.592 3.440 -0.548 - 6CAP H80 189 1.719 3.513 -0.856 - 6CAP H81 190 1.649 3.367 -0.778 - 6CAP H82 191 1.782 3.345 -0.884 - 6CAP H83 192 1.981 3.586 -0.772 - 6CAP H84 193 2.006 3.417 -0.833 - 6CAP H85 194 2.043 3.465 -0.658 - 6CAP H86 195 1.904 3.233 -0.703 - 6CAP H87 196 1.917 3.304 -0.537 - 6CAP H88 197 1.772 3.244 -0.588 - 4.31439 4.31439 4.31439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 21400.0 - 197 - 1TET C1 1 1.055 2.772 0.910 - 1TET O1 2 1.139 2.693 0.953 - 1TET C2 3 0.994 2.740 0.775 - 1TET C3 4 0.895 2.827 0.715 - 1TET C4 5 0.848 2.796 0.590 - 1TET C5 6 0.891 2.679 0.519 - 1TET C6 7 0.829 2.650 0.388 - 1TET C7 8 0.899 2.631 0.267 - 1TET C8 9 0.830 2.618 0.145 - 1TET C9 10 0.688 2.615 0.144 - 1TET O2 11 0.633 2.608 0.021 - 1TET C10 12 0.492 2.651 0.024 - 1TET C11 13 0.618 2.629 0.266 - 1TET C12 14 0.686 2.643 0.384 - 1TET C13 15 1.040 2.641 0.266 - 1TET C14 16 1.112 2.538 0.206 - 1TET C15 17 1.251 2.545 0.206 - 1TET C16 18 1.324 2.645 0.273 - 1TET C17 19 1.252 2.757 0.324 - 1TET C18 20 1.109 2.751 0.311 - 1TET C19 21 1.323 2.877 0.386 - 1TET N1 22 1.471 2.882 0.361 - 1TET C20 23 1.296 2.874 0.531 - 1TET C21 24 0.979 2.594 0.580 - 1TET C22 25 1.031 2.626 0.708 - 1TET H1 26 0.857 2.908 0.774 - 1TET H2 27 0.782 2.870 0.546 - 1TET H3 28 0.880 2.627 0.049 - 1TET H4 29 0.437 2.568 0.069 - 1TET H5 30 0.450 2.662 -0.076 - 1TET H6 31 0.486 2.745 0.079 - 1TET H7 32 0.510 2.628 0.275 - 1TET H8 33 0.627 2.644 0.475 - 1TET H9 34 1.070 2.447 0.163 - 1TET H10 35 1.305 2.458 0.169 - 1TET H11 36 1.431 2.639 0.285 - 1TET H12 37 1.055 2.835 0.352 - 1TET H13 38 1.273 2.963 0.342 - 1TET H14 39 1.529 2.805 0.389 - 1TET H15 40 1.299 2.772 0.572 - 1TET H16 41 1.197 2.914 0.549 - 1TET H17 42 1.362 2.941 0.588 - 1TET H18 43 0.996 2.498 0.533 - 1TET H19 44 1.089 2.549 0.757 - 2TET C23 45 1.531 2.987 0.291 - 2TET O3 46 1.473 3.085 0.261 - 2TET C24 47 1.679 2.971 0.257 - 2TET C25 48 1.748 2.849 0.262 - 2TET C26 49 1.885 2.846 0.236 - 2TET C27 50 1.957 2.966 0.203 - 2TET C28 51 2.100 2.954 0.174 - 2TET C29 52 2.173 3.019 0.075 - 2TET C30 53 2.316 3.007 0.073 - 2TET C31 54 2.379 2.928 0.172 - 2TET O4 55 2.515 2.918 0.166 - 2TET C32 56 2.572 2.793 0.195 - 2TET C33 57 2.305 2.872 0.276 - 2TET C34 58 2.169 2.880 0.272 - 2TET C35 59 2.115 3.088 -0.039 - 2TET C36 60 2.166 3.214 -0.076 - 2TET C37 61 2.116 3.277 -0.193 - 2TET C38 62 2.016 3.214 -0.267 - 2TET C39 63 1.958 3.091 -0.226 - 2TET C40 64 2.004 3.028 -0.108 - 2TET C41 65 1.843 3.031 -0.310 - 2TET N2 66 1.718 3.079 -0.250 - 2TET C42 67 1.847 2.879 -0.324 - 2TET C43 68 1.885 3.088 0.193 - 2TET C44 69 1.750 3.089 0.215 - 2TET H20 70 1.707 2.755 0.298 - 2TET H21 71 1.935 2.750 0.241 - 2TET H22 72 2.383 3.050 0.001 - 2TET H23 73 2.585 2.788 0.303 - 2TET H24 74 2.664 2.790 0.135 - 2TET H25 75 2.507 2.708 0.173 - 2TET H26 76 2.353 2.820 0.359 - 2TET H27 77 2.119 2.838 0.360 - 2TET H28 78 2.246 3.261 -0.021 - 2TET H29 79 2.159 3.375 -0.209 - 2TET H30 80 1.984 3.262 -0.358 - 2TET H31 81 1.960 2.933 -0.080 - 2TET H32 82 1.851 3.076 -0.408 - 2TET H33 83 1.719 3.110 -0.153 - 2TET H34 84 1.940 2.840 -0.365 - 2TET H35 85 1.772 2.841 -0.394 - 2TET H36 86 1.824 2.826 -0.230 - 2TET H37 87 1.944 3.173 0.160 - 2TET H38 88 1.696 3.184 0.209 - 3TET C45 89 1.598 3.076 -0.317 - 3TET O5 90 1.604 3.043 -0.439 - 3TET C46 91 1.466 3.098 -0.258 - 3TET C47 92 1.452 3.150 -0.124 - 3TET C48 93 1.330 3.162 -0.062 - 3TET C49 94 1.214 3.126 -0.135 - 3TET C50 95 1.086 3.133 -0.076 - 3TET C51 96 0.983 3.217 -0.118 - 3TET C52 97 0.861 3.211 -0.044 - 3TET C53 98 0.837 3.126 0.058 - 3TET O6 99 0.723 3.133 0.124 - 3TET C54 100 0.662 3.007 0.179 - 3TET C55 101 0.943 3.043 0.097 - 3TET C56 102 1.065 3.050 0.038 - 3TET C57 103 0.993 3.305 -0.236 - 3TET C58 104 0.907 3.279 -0.344 - 3TET C59 105 0.907 3.367 -0.450 - 3TET C60 106 0.996 3.481 -0.453 - 3TET C61 107 1.075 3.510 -0.340 - 3TET C62 108 1.076 3.419 -0.231 - 3TET C63 109 1.162 3.634 -0.336 - 3TET N3 110 1.300 3.598 -0.351 - 3TET C64 111 1.141 3.716 -0.208 - 3TET C65 112 1.223 3.084 -0.265 - 3TET C66 113 1.346 3.067 -0.325 - 3TET H39 114 1.535 3.175 -0.059 - 3TET H40 115 1.331 3.189 0.044 - 3TET H41 116 0.790 3.288 -0.072 - 3TET H42 117 0.680 2.925 0.107 - 3TET H43 118 0.555 3.022 0.197 - 3TET H44 119 0.717 2.984 0.270 - 3TET H45 120 0.934 2.974 0.181 - 3TET H46 121 1.147 2.984 0.065 - 3TET H47 122 0.844 3.190 -0.349 - 3TET H48 123 0.841 3.359 -0.536 - 3TET H49 124 1.010 3.556 -0.529 - 3TET H50 125 1.145 3.431 -0.149 - 3TET H51 126 1.136 3.698 -0.420 - 3TET H52 127 1.322 3.498 -0.357 - 3TET H53 128 1.181 3.663 -0.121 - 3TET H54 129 1.035 3.730 -0.189 - 3TET H55 130 1.187 3.816 -0.213 - 3TET H56 131 1.130 3.078 -0.321 - 3TET H57 132 1.353 3.022 -0.424 - 4TET C67 133 1.407 3.682 -0.379 - 4TET O7 134 1.387 3.805 -0.392 - 4TET C68 135 1.538 3.623 -0.422 - 4TET C69 136 1.570 3.486 -0.404 - 4TET C70 137 1.691 3.432 -0.446 - 4TET C71 138 1.782 3.509 -0.509 - 4TET C72 139 1.908 3.454 -0.556 - 4TET C73 140 1.920 3.347 -0.641 - 4TET C74 141 2.050 3.298 -0.667 - 4TET C75 142 2.161 3.359 -0.610 - 4TET O8 143 2.284 3.297 -0.633 - 4TET C76 144 2.400 3.339 -0.557 - 4TET C77 145 2.149 3.472 -0.533 - 4TET C78 146 2.021 3.516 -0.502 - 4TET C79 147 1.807 3.286 -0.717 - 4TET C80 148 1.701 3.366 -0.765 - 4TET C81 149 1.596 3.322 -0.842 - 4TET C82 150 1.583 3.188 -0.857 - 4TET C83 151 1.674 3.098 -0.807 - 4TET C84 152 1.787 3.149 -0.739 - 4TET C85 153 1.665 2.952 -0.817 - 4TET N4 154 1.631 2.886 -0.695 - 4TET C86 155 1.791 2.894 -0.878 - 4TET C87 156 1.754 3.645 -0.535 - 4TET C88 157 1.631 3.702 -0.493 - 4TET H58 158 1.500 3.424 -0.351 - 4TET H59 159 1.702 3.326 -0.428 - 4TET H60 160 2.070 3.218 -0.736 - 4TET H61 161 2.389 3.313 -0.452 - 4TET H62 162 2.419 3.446 -0.567 - 4TET H63 163 2.482 3.276 -0.596 - 4TET H64 164 2.231 3.518 -0.479 - 4TET H65 165 2.020 3.603 -0.437 - 4TET H66 166 1.707 3.475 -0.756 - 4TET H67 167 1.521 3.390 -0.879 - 4TET H68 168 1.510 3.147 -0.928 - 4TET H69 169 1.858 3.080 -0.694 - 4TET H70 170 1.581 2.925 -0.881 - 4TET H71 171 1.610 2.945 -0.615 - 4TET H72 172 1.810 2.935 -0.977 - 4TET H73 173 1.782 2.786 -0.891 - 4TET H74 174 1.876 2.903 -0.810 - 4TET H75 175 1.824 3.707 -0.590 - 4TET H76 176 1.623 3.810 -0.500 - 5CAP C89 177 1.065 2.909 1.100 - 5CAP O9 178 1.007 2.880 0.974 - 5CAP H77 179 1.062 2.828 1.173 - 5CAP H78 180 1.009 2.993 1.143 - 5CAP H79 181 1.169 2.936 1.080 - 6CAP C90 182 1.349 2.581 -0.715 - 6CAP C91 183 1.479 2.568 -0.801 - 6CAP C92 184 1.444 2.523 -0.949 - 6CAP C93 185 1.582 2.466 -0.745 - 6CAP O10 186 1.543 2.700 -0.804 - 6CAP C94 187 1.577 2.763 -0.686 - 6CAP O11 188 1.579 2.713 -0.569 - 6CAP H80 189 1.312 2.685 -0.715 - 6CAP H81 190 1.379 2.551 -0.615 - 6CAP H82 191 1.274 2.516 -0.761 - 6CAP H83 192 1.538 2.508 -1.002 - 6CAP H84 193 1.386 2.601 -0.997 - 6CAP H85 194 1.384 2.431 -0.945 - 6CAP H86 195 1.672 2.459 -0.808 - 6CAP H87 196 1.614 2.492 -0.644 - 6CAP H88 197 1.542 2.364 -0.742 - 4.31758 4.31758 4.31758 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22200.0 - 197 - 1TET C1 1 1.141 3.026 0.601 - 1TET O1 2 1.036 3.089 0.579 - 1TET C2 3 1.132 2.879 0.625 - 1TET C3 4 1.247 2.801 0.623 - 1TET C4 5 1.241 2.665 0.650 - 1TET C5 6 1.126 2.605 0.689 - 1TET C6 7 1.124 2.460 0.717 - 1TET C7 8 1.219 2.392 0.805 - 1TET C8 9 1.208 2.255 0.820 - 1TET C9 10 1.108 2.180 0.748 - 1TET O2 11 1.100 2.043 0.749 - 1TET C10 12 1.211 1.968 0.798 - 1TET C11 13 1.016 2.248 0.672 - 1TET C12 14 1.025 2.387 0.654 - 1TET C13 15 1.321 2.456 0.889 - 1TET C14 16 1.281 2.569 0.964 - 1TET C15 17 1.376 2.631 1.047 - 1TET C16 18 1.508 2.593 1.046 - 1TET C17 19 1.547 2.481 0.974 - 1TET C18 20 1.457 2.411 0.896 - 1TET C19 21 1.698 2.454 0.967 - 1TET N1 22 1.747 2.486 0.831 - 1TET C20 23 1.735 2.310 0.984 - 1TET C21 24 1.008 2.683 0.692 - 1TET C22 25 1.011 2.818 0.660 - 1TET H1 26 1.340 2.850 0.592 - 1TET H2 27 1.332 2.605 0.650 - 1TET H3 28 1.271 2.204 0.893 - 1TET H4 29 1.298 1.993 0.736 - 1TET H5 30 1.196 1.860 0.789 - 1TET H6 31 1.238 1.995 0.900 - 1TET H7 32 0.931 2.196 0.630 - 1TET H8 33 0.944 2.429 0.594 - 1TET H9 34 1.178 2.604 0.969 - 1TET H10 35 1.344 2.724 1.093 - 1TET H11 36 1.588 2.650 1.092 - 1TET H12 37 1.487 2.326 0.836 - 1TET H13 38 1.751 2.513 1.042 - 1TET H14 39 1.705 2.431 0.756 - 1TET H15 40 1.844 2.303 0.988 - 1TET H16 41 1.701 2.250 0.900 - 1TET H17 42 1.691 2.274 1.076 - 1TET H18 43 0.918 2.631 0.720 - 1TET H19 44 0.919 2.873 0.673 - 2TET C23 45 1.818 2.599 0.790 - 2TET O3 46 1.849 2.681 0.878 - 2TET C24 47 1.866 2.614 0.652 - 2TET C25 48 1.801 2.554 0.543 - 2TET C26 49 1.861 2.560 0.414 - 2TET C27 50 1.973 2.646 0.388 - 2TET C28 51 2.026 2.667 0.244 - 2TET C29 52 1.945 2.694 0.129 - 2TET C30 53 2.013 2.710 0.008 - 2TET C31 54 2.152 2.714 -0.005 - 2TET O4 55 2.219 2.742 -0.123 - 2TET C32 56 2.142 2.746 -0.247 - 2TET C33 57 2.227 2.699 0.105 - 2TET C34 58 2.171 2.665 0.228 - 2TET C35 59 1.797 2.706 0.135 - 2TET C36 60 1.730 2.800 0.217 - 2TET C37 61 1.592 2.812 0.220 - 2TET C38 62 1.512 2.726 0.143 - 2TET C39 63 1.572 2.633 0.058 - 2TET C40 64 1.714 2.625 0.053 - 2TET C41 65 1.495 2.538 -0.025 - 2TET N2 66 1.389 2.614 -0.094 - 2TET C42 67 1.434 2.433 0.070 - 2TET C43 68 2.031 2.700 0.498 - 2TET C44 69 1.979 2.695 0.627 - 2TET H20 70 1.705 2.504 0.553 - 2TET H21 71 1.820 2.503 0.331 - 2TET H22 72 1.958 2.729 -0.083 - 2TET H23 73 2.220 2.753 -0.324 - 2TET H24 74 2.083 2.838 -0.248 - 2TET H25 75 2.083 2.656 -0.263 - 2TET H26 76 2.335 2.691 0.098 - 2TET H27 77 2.231 2.637 0.314 - 2TET H28 78 1.796 2.865 0.274 - 2TET H29 79 1.558 2.876 0.301 - 2TET H30 80 1.403 2.734 0.146 - 2TET H31 81 1.769 2.552 -0.005 - 2TET H32 82 1.560 2.486 -0.095 - 2TET H33 83 1.324 2.669 -0.038 - 2TET H34 84 1.372 2.474 0.150 - 2TET H35 85 1.515 2.375 0.114 - 2TET H36 86 1.367 2.371 0.012 - 2TET H37 87 2.107 2.775 0.478 - 2TET H38 88 2.029 2.745 0.711 - 3TET C45 89 1.356 2.597 -0.227 - 3TET O5 90 1.417 2.509 -0.289 - 3TET C46 91 1.254 2.680 -0.295 - 3TET C47 92 1.161 2.756 -0.231 - 3TET C48 93 1.057 2.828 -0.301 - 3TET C49 94 1.055 2.822 -0.442 - 3TET C50 95 0.953 2.896 -0.514 - 3TET C51 96 0.985 2.990 -0.623 - 3TET C52 97 0.874 3.053 -0.683 - 3TET C53 98 0.741 3.031 -0.644 - 3TET O6 99 0.644 3.093 -0.723 - 3TET C54 100 0.512 3.044 -0.713 - 3TET C55 101 0.715 2.947 -0.537 - 3TET C56 102 0.822 2.883 -0.477 - 3TET C57 103 1.123 3.033 -0.662 - 3TET C58 104 1.149 3.068 -0.792 - 3TET C59 105 1.273 3.118 -0.836 - 3TET C60 106 1.371 3.145 -0.743 - 3TET C61 107 1.352 3.111 -0.610 - 3TET C62 108 1.230 3.058 -0.568 - 3TET C63 109 1.466 3.137 -0.505 - 3TET N3 110 1.512 3.276 -0.525 - 3TET C64 111 1.584 3.043 -0.539 - 3TET C65 112 1.147 2.746 -0.506 - 3TET C66 113 1.243 2.672 -0.436 - 3TET H39 114 1.166 2.774 -0.124 - 3TET H40 115 0.983 2.886 -0.247 - 3TET H41 116 0.901 3.128 -0.755 - 3TET H42 117 0.471 3.049 -0.611 - 3TET H43 118 0.500 2.939 -0.739 - 3TET H44 119 0.447 3.098 -0.782 - 3TET H45 120 0.619 2.927 -0.491 - 3TET H46 121 0.807 2.803 -0.405 - 3TET H47 122 1.073 3.056 -0.868 - 3TET H48 123 1.283 3.143 -0.940 - 3TET H49 124 1.467 3.182 -0.778 - 3TET H50 125 1.216 3.032 -0.464 - 3TET H51 126 1.433 3.114 -0.403 - 3TET H52 127 1.479 3.318 -0.611 - 3TET H53 128 1.547 2.944 -0.514 - 3TET H54 129 1.672 3.064 -0.476 - 3TET H55 130 1.613 3.050 -0.645 - 3TET H56 131 1.147 2.743 -0.614 - 3TET H57 132 1.315 2.617 -0.496 - 4TET C67 133 1.548 3.364 -0.421 - 4TET O7 134 1.561 3.330 -0.303 - 4TET C68 135 1.540 3.511 -0.456 - 4TET C69 136 1.581 3.606 -0.364 - 4TET C70 137 1.564 3.745 -0.388 - 4TET C71 138 1.510 3.790 -0.511 - 4TET C72 139 1.497 3.938 -0.536 - 4TET C73 140 1.528 3.998 -0.662 - 4TET C74 141 1.503 4.139 -0.683 - 4TET C75 142 1.461 4.217 -0.576 - 4TET O8 143 1.439 4.355 -0.582 - 4TET C76 144 1.486 4.426 -0.697 - 4TET C77 145 1.430 4.158 -0.456 - 4TET C78 146 1.447 4.022 -0.436 - 4TET C79 147 1.592 3.921 -0.771 - 4TET C80 148 1.559 3.951 -0.904 - 4TET C81 149 1.618 3.885 -1.015 - 4TET C82 150 1.718 3.790 -0.998 - 4TET C83 151 1.764 3.763 -0.867 - 4TET C84 152 1.705 3.829 -0.758 - 4TET C85 153 1.871 3.653 -0.843 - 4TET N4 154 1.807 3.533 -0.790 - 4TET C86 155 1.969 3.700 -0.742 - 4TET C87 156 1.468 3.696 -0.601 - 4TET C88 157 1.478 3.562 -0.578 - 4TET H58 158 1.620 3.589 -0.265 - 4TET H59 159 1.591 3.819 -0.313 - 4TET H60 160 1.534 4.177 -0.779 - 4TET H61 161 1.463 4.533 -0.688 - 4TET H62 162 1.442 4.396 -0.793 - 4TET H63 163 1.593 4.411 -0.714 - 4TET H64 164 1.405 4.219 -0.368 - 4TET H65 165 1.405 3.986 -0.342 - 4TET H66 166 1.481 4.024 -0.925 - 4TET H67 167 1.592 3.914 -1.117 - 4TET H68 168 1.764 3.730 -1.077 - 4TET H69 169 1.748 3.807 -0.660 - 4TET H70 170 1.918 3.630 -0.940 - 4TET H71 171 1.773 3.534 -0.694 - 4TET H72 172 2.055 3.632 -0.752 - 4TET H73 173 1.937 3.697 -0.638 - 4TET H74 174 2.008 3.801 -0.759 - 4TET H75 175 1.426 3.722 -0.697 - 4TET H76 176 1.453 3.494 -0.659 - 5CAP C89 177 1.271 3.223 0.593 - 5CAP O9 178 1.261 3.083 0.597 - 5CAP H77 179 1.373 3.251 0.622 - 5CAP H78 180 1.198 3.273 0.659 - 5CAP H79 181 1.254 3.260 0.492 - 6CAP C90 182 1.489 3.431 -1.056 - 6CAP C91 183 1.630 3.376 -1.073 - 6CAP C92 184 1.667 3.401 -1.224 - 6CAP C93 185 1.643 3.222 -1.059 - 6CAP O10 186 1.730 3.448 -1.001 - 6CAP C94 187 1.726 3.448 -0.862 - 6CAP O11 188 1.656 3.381 -0.789 - 6CAP H80 189 1.440 3.365 -0.983 - 6CAP H81 190 1.433 3.432 -1.150 - 6CAP H82 191 1.495 3.533 -1.018 - 6CAP H83 192 1.657 3.508 -1.243 - 6CAP H84 193 1.594 3.355 -1.291 - 6CAP H85 194 1.763 3.357 -1.250 - 6CAP H86 195 1.745 3.202 -1.094 - 6CAP H87 196 1.632 3.177 -0.961 - 6CAP H88 197 1.578 3.171 -1.130 - 4.33262 4.33262 4.33262 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22400.0 - 197 - 1TET C1 1 1.331 2.721 0.026 - 1TET O1 2 1.339 2.843 0.050 - 1TET C2 3 1.334 2.620 0.134 - 1TET C3 4 1.341 2.660 0.271 - 1TET C4 5 1.334 2.565 0.375 - 1TET C5 6 1.325 2.430 0.342 - 1TET C6 7 1.302 2.320 0.446 - 1TET C7 8 1.219 2.336 0.561 - 1TET C8 9 1.209 2.228 0.651 - 1TET C9 10 1.274 2.107 0.647 - 1TET O2 11 1.265 2.012 0.748 - 1TET C10 12 1.304 1.878 0.723 - 1TET C11 13 1.359 2.095 0.531 - 1TET C12 14 1.372 2.195 0.433 - 1TET C13 15 1.131 2.457 0.584 - 1TET C14 16 1.029 2.497 0.497 - 1TET C15 17 0.951 2.614 0.523 - 1TET C16 18 0.985 2.695 0.635 - 1TET C17 19 1.083 2.660 0.730 - 1TET C18 20 1.158 2.540 0.696 - 1TET C19 21 1.125 2.749 0.847 - 1TET N1 22 1.238 2.826 0.806 - 1TET C20 23 1.153 2.678 0.978 - 1TET C21 24 1.323 2.391 0.209 - 1TET C22 25 1.322 2.485 0.102 - 1TET H1 26 1.354 2.763 0.300 - 1TET H2 27 1.343 2.585 0.482 - 1TET H3 28 1.155 2.250 0.742 - 1TET H4 29 1.253 1.842 0.633 - 1TET H5 30 1.285 1.816 0.811 - 1TET H6 31 1.413 1.876 0.705 - 1TET H7 32 1.423 2.007 0.522 - 1TET H8 33 1.449 2.188 0.356 - 1TET H9 34 1.011 2.438 0.408 - 1TET H10 35 0.873 2.648 0.456 - 1TET H11 36 0.928 2.785 0.660 - 1TET H12 37 1.241 2.507 0.756 - 1TET H13 38 1.043 2.819 0.859 - 1TET H14 39 1.309 2.776 0.753 - 1TET H15 40 1.172 2.752 1.056 - 1TET H16 41 1.232 2.603 0.967 - 1TET H17 42 1.064 2.627 1.016 - 1TET H18 43 1.308 2.287 0.178 - 1TET H19 44 1.309 2.446 0.001 - 2TET C23 45 1.283 2.949 0.866 - 2TET O3 46 1.222 3.002 0.956 - 2TET C24 47 1.401 3.021 0.805 - 2TET C25 48 1.478 2.962 0.706 - 2TET C26 49 1.601 3.024 0.666 - 2TET C27 50 1.635 3.155 0.707 - 2TET C28 51 1.755 3.224 0.665 - 2TET C29 52 1.785 3.259 0.531 - 2TET C30 53 1.913 3.323 0.502 - 2TET C31 54 1.999 3.365 0.602 - 2TET O4 55 2.113 3.440 0.582 - 2TET C32 56 2.116 3.526 0.470 - 2TET C33 57 1.969 3.325 0.730 - 2TET C34 58 1.850 3.251 0.768 - 2TET C35 59 1.691 3.230 0.424 - 2TET C36 60 1.562 3.289 0.432 - 2TET C37 61 1.470 3.262 0.336 - 2TET C38 62 1.501 3.182 0.231 - 2TET C39 63 1.627 3.128 0.212 - 2TET C40 64 1.716 3.151 0.310 - 2TET C41 65 1.658 3.040 0.091 - 2TET N2 66 1.562 3.060 -0.021 - 2TET C42 67 1.659 2.892 0.132 - 2TET C43 68 1.556 3.211 0.807 - 2TET C44 69 1.439 3.148 0.851 - 2TET H20 70 1.451 2.862 0.672 - 2TET H21 71 1.657 2.970 0.590 - 2TET H22 72 1.935 3.348 0.399 - 2TET H23 73 2.013 3.545 0.439 - 2TET H24 74 2.162 3.469 0.390 - 2TET H25 75 2.170 3.619 0.490 - 2TET H26 76 2.030 3.349 0.816 - 2TET H27 77 1.829 3.218 0.869 - 2TET H28 78 1.551 3.355 0.518 - 2TET H29 79 1.373 3.310 0.343 - 2TET H30 80 1.415 3.167 0.167 - 2TET H31 81 1.819 3.115 0.309 - 2TET H32 82 1.760 3.057 0.060 - 2TET H33 83 1.475 3.008 -0.019 - 2TET H34 84 1.562 2.866 0.174 - 2TET H35 85 1.737 2.879 0.208 - 2TET H36 86 1.690 2.823 0.054 - 2TET H37 87 1.584 3.308 0.847 - 2TET H38 88 1.376 3.196 0.925 - 3TET C45 89 1.577 3.164 -0.114 - 3TET O5 90 1.686 3.218 -0.110 - 3TET C46 91 1.477 3.205 -0.208 - 3TET C47 92 1.500 3.300 -0.308 - 3TET C48 93 1.389 3.352 -0.386 - 3TET C49 94 1.259 3.306 -0.365 - 3TET C50 95 1.150 3.358 -0.450 - 3TET C51 96 1.052 3.272 -0.511 - 3TET C52 97 0.950 3.326 -0.585 - 3TET C53 98 0.947 3.461 -0.617 - 3TET O6 99 0.854 3.509 -0.699 - 3TET C54 100 0.811 3.432 -0.814 - 3TET C55 101 1.049 3.547 -0.561 - 3TET C56 102 1.145 3.493 -0.474 - 3TET C57 103 1.064 3.122 -0.509 - 3TET C58 104 0.964 3.043 -0.447 - 3TET C59 105 0.969 2.904 -0.460 - 3TET C60 106 1.069 2.841 -0.525 - 3TET C61 107 1.174 2.914 -0.579 - 3TET C62 108 1.167 3.052 -0.572 - 3TET C63 109 1.279 2.838 -0.660 - 3TET N3 110 1.404 2.917 -0.648 - 3TET C64 111 1.244 2.831 -0.809 - 3TET C65 112 1.236 3.201 -0.273 - 3TET C66 113 1.348 3.152 -0.197 - 3TET H39 114 1.599 3.338 -0.329 - 3TET H40 115 1.405 3.411 -0.477 - 3TET H41 116 0.885 3.254 -0.632 - 3TET H42 117 0.897 3.385 -0.862 - 3TET H43 118 0.760 3.502 -0.881 - 3TET H44 119 0.740 3.355 -0.787 - 3TET H45 120 1.048 3.651 -0.590 - 3TET H46 121 1.223 3.557 -0.433 - 3TET H47 122 0.880 3.095 -0.400 - 3TET H48 123 0.882 2.856 -0.419 - 3TET H49 124 1.075 2.732 -0.533 - 3TET H50 125 1.234 3.116 -0.628 - 3TET H51 126 1.280 2.738 -0.616 - 3TET H52 127 1.407 3.014 -0.681 - 3TET H53 128 1.335 2.818 -0.869 - 3TET H54 129 1.210 2.932 -0.836 - 3TET H55 130 1.162 2.760 -0.822 - 3TET H56 131 1.137 3.158 -0.264 - 3TET H57 132 1.319 3.083 -0.119 - 4TET C67 133 1.524 2.859 -0.604 - 4TET O7 134 1.526 2.740 -0.576 - 4TET C68 135 1.647 2.938 -0.592 - 4TET C69 136 1.769 2.887 -0.625 - 4TET C70 137 1.888 2.964 -0.616 - 4TET C71 138 1.890 3.097 -0.572 - 4TET C72 139 2.009 3.179 -0.558 - 4TET C73 140 2.021 3.321 -0.581 - 4TET C74 141 2.142 3.385 -0.552 - 4TET C75 142 2.256 3.314 -0.501 - 4TET O8 143 2.371 3.388 -0.488 - 4TET C76 144 2.483 3.313 -0.448 - 4TET C77 145 2.242 3.176 -0.480 - 4TET C78 146 2.119 3.110 -0.514 - 4TET C79 147 1.910 3.403 -0.648 - 4TET C80 148 1.872 3.528 -0.602 - 4TET C81 149 1.781 3.607 -0.673 - 4TET C82 150 1.715 3.552 -0.782 - 4TET C83 151 1.749 3.426 -0.829 - 4TET C84 152 1.847 3.350 -0.764 - 4TET C85 153 1.673 3.358 -0.941 - 4TET N4 154 1.593 3.247 -0.883 - 4TET C86 155 1.754 3.301 -1.059 - 4TET C87 156 1.759 3.145 -0.530 - 4TET C88 157 1.637 3.071 -0.534 - 4TET H58 158 1.774 2.785 -0.662 - 4TET H59 159 1.980 2.918 -0.653 - 4TET H60 160 2.152 3.491 -0.571 - 4TET H61 161 2.551 3.389 -0.406 - 4TET H62 162 2.527 3.277 -0.542 - 4TET H63 163 2.466 3.235 -0.374 - 4TET H64 164 2.320 3.109 -0.444 - 4TET H65 165 2.114 3.008 -0.478 - 4TET H66 166 1.927 3.569 -0.518 - 4TET H67 167 1.754 3.706 -0.635 - 4TET H68 168 1.631 3.602 -0.831 - 4TET H69 169 1.873 3.252 -0.801 - 4TET H70 170 1.605 3.428 -0.990 - 4TET H71 171 1.630 3.194 -0.805 - 4TET H72 172 1.686 3.259 -1.133 - 4TET H73 173 1.824 3.222 -1.030 - 4TET H74 174 1.813 3.381 -1.105 - 4TET H75 175 1.753 3.244 -0.487 - 4TET H76 176 1.543 3.120 -0.510 - 5CAP C89 177 1.299 2.752 -0.205 - 5CAP O9 178 1.330 2.664 -0.097 - 5CAP H77 179 1.370 2.835 -0.206 - 5CAP H78 180 1.204 2.805 -0.193 - 5CAP H79 181 1.300 2.704 -0.304 - 6CAP C90 182 1.157 3.284 -0.944 - 6CAP C91 183 1.276 3.266 -1.049 - 6CAP C92 184 1.253 3.380 -1.148 - 6CAP C93 185 1.261 3.124 -1.104 - 6CAP O10 186 1.407 3.297 -1.006 - 6CAP C94 187 1.464 3.228 -0.900 - 6CAP O11 188 1.407 3.148 -0.828 - 6CAP H80 189 1.163 3.222 -0.854 - 6CAP H81 190 1.062 3.260 -0.994 - 6CAP H82 191 1.157 3.387 -0.908 - 6CAP H83 192 1.265 3.476 -1.099 - 6CAP H84 193 1.151 3.382 -1.189 - 6CAP H85 194 1.317 3.366 -1.235 - 6CAP H86 195 1.167 3.118 -1.161 - 6CAP H87 196 1.348 3.098 -1.165 - 6CAP H88 197 1.251 3.050 -1.025 - 4.31247 4.31247 4.31247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22600.0 - 197 - 1TET C1 1 1.049 2.647 0.904 - 1TET O1 2 1.092 2.537 0.938 - 1TET C2 3 0.981 2.665 0.768 - 1TET C3 4 0.918 2.783 0.736 - 1TET C4 5 0.859 2.800 0.611 - 1TET C5 6 0.867 2.705 0.509 - 1TET C6 7 0.799 2.716 0.376 - 1TET C7 8 0.862 2.673 0.254 - 1TET C8 9 0.780 2.670 0.143 - 1TET C9 10 0.646 2.708 0.147 - 1TET O2 11 0.577 2.694 0.031 - 1TET C10 12 0.484 2.801 0.002 - 1TET C11 13 0.589 2.749 0.267 - 1TET C12 14 0.667 2.748 0.379 - 1TET C13 15 1.011 2.645 0.230 - 1TET C14 16 1.049 2.539 0.142 - 1TET C15 17 1.186 2.520 0.116 - 1TET C16 18 1.285 2.594 0.174 - 1TET C17 19 1.243 2.697 0.263 - 1TET C18 20 1.109 2.722 0.291 - 1TET C19 21 1.339 2.794 0.326 - 1TET N1 22 1.452 2.816 0.237 - 1TET C20 23 1.381 2.758 0.468 - 1TET C21 24 0.942 2.588 0.545 - 1TET C22 25 0.999 2.569 0.667 - 1TET H1 26 0.920 2.864 0.807 - 1TET H2 27 0.810 2.894 0.586 - 1TET H3 28 0.818 2.640 0.046 - 1TET H4 29 0.456 2.804 -0.103 - 1TET H5 30 0.526 2.896 0.037 - 1TET H6 31 0.390 2.783 0.057 - 1TET H7 32 0.486 2.787 0.274 - 1TET H8 33 0.626 2.775 0.475 - 1TET H9 34 0.971 2.470 0.111 - 1TET H10 35 1.214 2.442 0.045 - 1TET H11 36 1.390 2.580 0.148 - 1TET H12 37 1.092 2.804 0.360 - 1TET H13 38 1.288 2.891 0.329 - 1TET H14 39 1.496 2.728 0.208 - 1TET H15 40 1.462 2.815 0.514 - 1TET H16 41 1.408 2.652 0.465 - 1TET H17 42 1.298 2.762 0.541 - 1TET H18 43 0.972 2.519 0.467 - 1TET H19 44 1.049 2.475 0.687 - 2TET C23 45 1.523 2.936 0.244 - 2TET O3 46 1.466 3.037 0.276 - 2TET C24 47 1.670 2.939 0.216 - 2TET C25 48 1.745 2.820 0.184 - 2TET C26 49 1.883 2.827 0.153 - 2TET C27 50 1.964 2.942 0.173 - 2TET C28 51 2.111 2.938 0.169 - 2TET C29 52 2.190 3.026 0.093 - 2TET C30 53 2.324 3.041 0.130 - 2TET C31 54 2.385 2.961 0.231 - 2TET O4 55 2.518 2.966 0.266 - 2TET C32 56 2.593 3.085 0.224 - 2TET C33 57 2.308 2.863 0.292 - 2TET C34 58 2.171 2.852 0.258 - 2TET C35 59 2.127 3.120 -0.003 - 2TET C36 60 2.164 3.258 -0.016 - 2TET C37 61 2.109 3.343 -0.110 - 2TET C38 62 2.015 3.288 -0.202 - 2TET C39 63 1.984 3.154 -0.199 - 2TET C40 64 2.039 3.075 -0.101 - 2TET C41 65 1.886 3.099 -0.304 - 2TET N2 66 1.760 3.065 -0.243 - 2TET C42 67 1.948 2.968 -0.367 - 2TET C43 68 1.893 3.064 0.194 - 2TET C44 69 1.752 3.058 0.218 - 2TET H20 70 1.690 2.727 0.172 - 2TET H21 71 1.935 2.734 0.134 - 2TET H22 72 2.380 3.112 0.069 - 2TET H23 73 2.647 3.078 0.129 - 2TET H24 74 2.675 3.091 0.298 - 2TET H25 75 2.533 3.176 0.223 - 2TET H26 76 2.357 2.791 0.357 - 2TET H27 77 2.114 2.777 0.312 - 2TET H28 78 2.236 3.300 0.053 - 2TET H29 79 2.132 3.448 -0.120 - 2TET H30 80 1.981 3.357 -0.278 - 2TET H31 81 2.014 2.970 -0.095 - 2TET H32 82 1.870 3.169 -0.387 - 2TET H33 83 1.756 3.088 -0.143 - 2TET H34 84 1.899 2.927 -0.456 - 2TET H35 85 1.955 2.885 -0.296 - 2TET H36 86 2.049 2.993 -0.398 - 2TET H37 87 1.950 3.156 0.205 - 2TET H38 88 1.702 3.153 0.237 - 3TET C45 89 1.639 3.080 -0.307 - 3TET O5 90 1.642 3.062 -0.431 - 3TET C46 91 1.506 3.098 -0.246 - 3TET C47 92 1.496 3.121 -0.105 - 3TET C48 93 1.364 3.133 -0.044 - 3TET C49 94 1.252 3.139 -0.124 - 3TET C50 95 1.114 3.143 -0.062 - 3TET C51 96 1.008 3.223 -0.112 - 3TET C52 97 0.874 3.207 -0.055 - 3TET C53 98 0.847 3.121 0.051 - 3TET O6 99 0.728 3.100 0.114 - 3TET C54 100 0.610 3.164 0.069 - 3TET C55 101 0.955 3.051 0.105 - 3TET C56 102 1.083 3.053 0.042 - 3TET C57 103 1.022 3.315 -0.225 - 3TET C58 104 0.929 3.312 -0.328 - 3TET C59 105 0.939 3.407 -0.433 - 3TET C60 106 1.041 3.505 -0.431 - 3TET C61 107 1.129 3.509 -0.325 - 3TET C62 108 1.125 3.412 -0.227 - 3TET C63 109 1.226 3.623 -0.322 - 3TET N3 110 1.358 3.584 -0.375 - 3TET C64 111 1.252 3.679 -0.180 - 3TET C65 112 1.263 3.123 -0.264 - 3TET C66 113 1.389 3.105 -0.321 - 3TET H39 114 1.579 3.105 -0.036 - 3TET H40 115 1.346 3.129 0.062 - 3TET H41 116 0.791 3.266 -0.096 - 3TET H42 117 0.520 3.121 0.113 - 3TET H43 118 0.599 3.153 -0.040 - 3TET H44 119 0.612 3.270 0.096 - 3TET H45 120 0.940 2.986 0.191 - 3TET H46 121 1.154 2.983 0.083 - 3TET H47 122 0.849 3.240 -0.331 - 3TET H48 123 0.877 3.398 -0.522 - 3TET H49 124 1.045 3.578 -0.510 - 3TET H50 125 1.202 3.405 -0.152 - 3TET H51 126 1.196 3.704 -0.389 - 3TET H52 127 1.387 3.498 -0.329 - 3TET H53 128 1.301 3.613 -0.106 - 3TET H54 129 1.154 3.694 -0.134 - 3TET H55 130 1.317 3.766 -0.184 - 3TET H56 131 1.174 3.130 -0.325 - 3TET H57 132 1.382 3.092 -0.428 - 4TET C67 133 1.462 3.663 -0.428 - 4TET O7 134 1.455 3.783 -0.441 - 4TET C68 135 1.589 3.589 -0.451 - 4TET C69 136 1.594 3.448 -0.460 - 4TET C70 137 1.706 3.385 -0.516 - 4TET C71 138 1.823 3.453 -0.540 - 4TET C72 139 1.948 3.374 -0.578 - 4TET C73 140 1.960 3.264 -0.671 - 4TET C74 141 2.081 3.199 -0.682 - 4TET C75 142 2.194 3.236 -0.613 - 4TET O8 143 2.317 3.172 -0.636 - 4TET C76 144 2.442 3.250 -0.650 - 4TET C77 145 2.187 3.352 -0.532 - 4TET C78 146 2.069 3.418 -0.517 - 4TET C79 147 1.842 3.212 -0.749 - 4TET C80 148 1.781 3.294 -0.845 - 4TET C81 149 1.672 3.248 -0.914 - 4TET C82 150 1.623 3.116 -0.891 - 4TET C83 151 1.685 3.033 -0.796 - 4TET C84 152 1.792 3.088 -0.724 - 4TET C85 153 1.627 2.896 -0.761 - 4TET N4 154 1.547 2.904 -0.638 - 4TET C86 155 1.731 2.781 -0.751 - 4TET C87 156 1.819 3.592 -0.526 - 4TET C88 157 1.703 3.660 -0.485 - 4TET H58 158 1.505 3.391 -0.434 - 4TET H59 159 1.706 3.278 -0.535 - 4TET H60 160 2.093 3.114 -0.748 - 4TET H61 161 2.428 3.337 -0.716 - 4TET H62 162 2.531 3.191 -0.675 - 4TET H63 163 2.465 3.296 -0.554 - 4TET H64 164 2.274 3.389 -0.478 - 4TET H65 165 2.072 3.500 -0.445 - 4TET H66 166 1.825 3.390 -0.874 - 4TET H67 167 1.624 3.318 -0.983 - 4TET H68 168 1.531 3.086 -0.940 - 4TET H69 169 1.842 3.031 -0.647 - 4TET H70 170 1.562 2.880 -0.847 - 4TET H71 171 1.578 2.965 -0.562 - 4TET H72 172 1.788 2.805 -0.661 - 4TET H73 173 1.802 2.778 -0.834 - 4TET H74 174 1.681 2.684 -0.747 - 4TET H75 175 1.905 3.650 -0.557 - 4TET H76 176 1.712 3.768 -0.480 - 5CAP C89 177 1.067 2.741 1.127 - 5CAP O9 178 1.035 2.749 0.986 - 5CAP H77 179 1.144 2.809 1.165 - 5CAP H78 180 1.111 2.646 1.160 - 5CAP H79 181 0.976 2.764 1.184 - 6CAP C90 182 1.174 2.688 -0.700 - 6CAP C91 183 1.312 2.627 -0.685 - 6CAP C92 184 1.328 2.522 -0.797 - 6CAP C93 185 1.308 2.545 -0.555 - 6CAP O10 186 1.417 2.724 -0.698 - 6CAP C94 187 1.442 2.818 -0.604 - 6CAP O11 188 1.374 2.848 -0.508 - 6CAP H80 189 1.096 2.612 -0.710 - 6CAP H81 190 1.177 2.756 -0.786 - 6CAP H82 191 1.160 2.754 -0.615 - 6CAP H83 192 1.232 2.475 -0.819 - 6CAP H84 193 1.398 2.441 -0.774 - 6CAP H85 194 1.358 2.568 -0.891 - 6CAP H86 195 1.293 2.612 -0.469 - 6CAP H87 196 1.235 2.464 -0.552 - 6CAP H88 197 1.407 2.503 -0.533 - 4.32153 4.32153 4.32153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 23000.0 - 197 - 1TET C1 1 1.908 3.021 0.467 - 1TET O1 2 1.925 3.136 0.498 - 1TET C2 3 1.765 2.975 0.468 - 1TET C3 4 1.732 2.845 0.424 - 1TET C4 5 1.603 2.800 0.433 - 1TET C5 6 1.502 2.883 0.472 - 1TET C6 7 1.360 2.838 0.499 - 1TET C7 8 1.310 2.827 0.633 - 1TET C8 9 1.182 2.785 0.649 - 1TET C9 10 1.097 2.750 0.546 - 1TET O2 11 0.961 2.728 0.573 - 1TET C10 12 0.889 2.643 0.479 - 1TET C11 13 1.151 2.749 0.418 - 1TET C12 14 1.279 2.792 0.393 - 1TET C13 15 1.394 2.860 0.753 - 1TET C14 16 1.380 2.981 0.815 - 1TET C15 17 1.460 3.011 0.927 - 1TET C16 18 1.556 2.918 0.974 - 1TET C17 19 1.575 2.795 0.907 - 1TET C18 20 1.489 2.763 0.802 - 1TET C19 21 1.678 2.692 0.947 - 1TET N1 22 1.747 2.632 0.837 - 1TET C20 23 1.611 2.586 1.036 - 1TET C21 24 1.530 3.015 0.512 - 1TET C22 25 1.664 3.058 0.506 - 1TET H1 26 1.803 2.773 0.384 - 1TET H2 27 1.588 2.695 0.415 - 1TET H3 28 1.135 2.782 0.747 - 1TET H4 29 0.955 2.563 0.445 - 1TET H5 30 0.852 2.694 0.390 - 1TET H6 31 0.806 2.588 0.524 - 1TET H7 32 1.093 2.732 0.327 - 1TET H8 33 1.319 2.795 0.292 - 1TET H9 34 1.300 3.048 0.787 - 1TET H10 35 1.445 3.101 0.986 - 1TET H11 36 1.621 2.937 1.059 - 1TET H12 37 1.503 2.673 0.744 - 1TET H13 38 1.753 2.737 1.014 - 1TET H14 39 1.690 2.586 0.767 - 1TET H15 40 1.679 2.501 1.036 - 1TET H16 41 1.515 2.554 0.994 - 1TET H17 42 1.600 2.624 1.137 - 1TET H18 43 1.453 3.080 0.554 - 1TET H19 44 1.685 3.159 0.544 - 2TET C23 45 1.869 2.674 0.781 - 2TET O3 46 1.934 2.757 0.839 - 2TET C24 47 1.920 2.614 0.648 - 2TET C25 48 1.843 2.533 0.566 - 2TET C26 49 1.899 2.483 0.450 - 2TET C27 50 2.029 2.512 0.412 - 2TET C28 51 2.087 2.454 0.286 - 2TET C29 52 2.024 2.456 0.158 - 2TET C30 53 2.085 2.390 0.051 - 2TET C31 54 2.211 2.325 0.067 - 2TET O4 55 2.267 2.262 -0.049 - 2TET C32 56 2.349 2.148 -0.015 - 2TET C33 57 2.280 2.340 0.191 - 2TET C34 58 2.212 2.401 0.299 - 2TET C35 59 1.903 2.533 0.133 - 2TET C36 60 1.906 2.670 0.158 - 2TET C37 61 1.795 2.746 0.133 - 2TET C38 62 1.678 2.694 0.082 - 2TET C39 63 1.668 2.553 0.056 - 2TET C40 64 1.783 2.474 0.083 - 2TET C41 65 1.542 2.486 0.001 - 2TET N2 66 1.482 2.560 -0.116 - 2TET C42 67 1.434 2.492 0.115 - 2TET C43 68 2.105 2.582 0.502 - 2TET C44 69 2.056 2.639 0.617 - 2TET H20 70 1.739 2.509 0.587 - 2TET H21 71 1.837 2.430 0.379 - 2TET H22 72 2.042 2.390 -0.049 - 2TET H23 73 2.367 2.088 -0.105 - 2TET H24 74 2.311 2.098 0.074 - 2TET H25 75 2.443 2.193 0.019 - 2TET H26 76 2.382 2.306 0.204 - 2TET H27 77 2.264 2.403 0.394 - 2TET H28 78 1.998 2.711 0.198 - 2TET H29 79 1.805 2.852 0.160 - 2TET H30 80 1.591 2.757 0.074 - 2TET H31 81 1.780 2.368 0.058 - 2TET H32 82 1.570 2.381 -0.016 - 2TET H33 83 1.426 2.641 -0.091 - 2TET H34 84 1.473 2.455 0.211 - 2TET H35 85 1.348 2.429 0.090 - 2TET H36 86 1.406 2.596 0.132 - 2TET H37 87 2.209 2.603 0.480 - 2TET H38 88 2.119 2.691 0.688 - 3TET C45 89 1.468 2.504 -0.241 - 3TET O5 90 1.529 2.399 -0.272 - 3TET C46 91 1.387 2.581 -0.340 - 3TET C47 92 1.297 2.685 -0.306 - 3TET C48 93 1.213 2.744 -0.401 - 3TET C49 94 1.200 2.697 -0.528 - 3TET C50 95 1.116 2.749 -0.631 - 3TET C51 96 1.146 2.869 -0.706 - 3TET C52 97 1.058 2.916 -0.796 - 3TET C53 98 0.929 2.852 -0.812 - 3TET O6 99 0.838 2.896 -0.905 - 3TET C54 100 0.849 3.020 -0.973 - 3TET C55 101 0.895 2.751 -0.728 - 3TET C56 102 0.994 2.690 -0.648 - 3TET C57 103 1.271 2.930 -0.688 - 3TET C58 104 1.371 2.923 -0.783 - 3TET C59 105 1.494 2.987 -0.766 - 3TET C60 106 1.522 3.058 -0.645 - 3TET C61 107 1.425 3.060 -0.543 - 3TET C62 108 1.301 3.000 -0.564 - 3TET C63 109 1.450 3.134 -0.407 - 3TET N3 110 1.377 3.248 -0.430 - 3TET C64 111 1.595 3.163 -0.378 - 3TET C65 112 1.286 2.592 -0.562 - 3TET C66 113 1.381 2.540 -0.472 - 3TET H39 114 1.286 2.712 -0.202 - 3TET H40 115 1.142 2.816 -0.360 - 3TET H41 116 1.092 3.001 -0.855 - 3TET H42 117 0.932 3.019 -1.044 - 3TET H43 118 0.853 3.102 -0.902 - 3TET H44 119 0.759 3.037 -1.034 - 3TET H45 120 0.799 2.701 -0.734 - 3TET H46 121 0.969 2.601 -0.590 - 3TET H47 122 1.352 2.863 -0.871 - 3TET H48 123 1.576 2.986 -0.838 - 3TET H49 124 1.614 3.114 -0.629 - 3TET H50 125 1.220 3.014 -0.493 - 3TET H51 126 1.413 3.077 -0.321 - 3TET H52 127 1.399 3.301 -0.513 - 3TET H53 128 1.659 3.074 -0.372 - 3TET H54 129 1.610 3.210 -0.280 - 3TET H55 130 1.630 3.230 -0.456 - 3TET H56 131 1.282 2.558 -0.665 - 3TET H57 132 1.448 2.466 -0.514 - 4TET C67 133 1.284 3.303 -0.348 - 4TET O7 134 1.258 3.247 -0.242 - 4TET C68 135 1.205 3.427 -0.389 - 4TET C69 136 1.145 3.514 -0.297 - 4TET C70 137 1.060 3.616 -0.343 - 4TET C71 138 1.049 3.644 -0.477 - 4TET C72 139 0.970 3.771 -0.512 - 4TET C73 140 1.014 3.868 -0.612 - 4TET C74 141 0.931 3.976 -0.635 - 4TET C75 142 0.815 4.005 -0.572 - 4TET O8 143 0.746 4.119 -0.613 - 4TET C76 144 0.608 4.139 -0.566 - 4TET C77 145 0.777 3.915 -0.471 - 4TET C78 146 0.851 3.801 -0.444 - 4TET C79 147 1.137 3.860 -0.695 - 4TET C80 148 1.136 3.901 -0.831 - 4TET C81 149 1.254 3.886 -0.911 - 4TET C82 150 1.374 3.842 -0.861 - 4TET C83 151 1.383 3.808 -0.723 - 4TET C84 152 1.263 3.821 -0.641 - 4TET C85 153 1.508 3.754 -0.658 - 4TET N4 154 1.482 3.618 -0.627 - 4TET C86 155 1.547 3.827 -0.525 - 4TET C87 156 1.102 3.554 -0.570 - 4TET C88 157 1.181 3.445 -0.528 - 4TET H58 158 1.154 3.491 -0.192 - 4TET H59 159 1.008 3.681 -0.272 - 4TET H60 160 0.956 4.045 -0.715 - 4TET H61 161 0.545 4.065 -0.616 - 4TET H62 162 0.582 4.241 -0.598 - 4TET H63 163 0.603 4.139 -0.458 - 4TET H64 164 0.686 3.941 -0.418 - 4TET H65 165 0.816 3.738 -0.363 - 4TET H66 166 1.048 3.935 -0.885 - 4TET H67 167 1.252 3.914 -1.016 - 4TET H68 168 1.462 3.828 -0.924 - 4TET H69 169 1.258 3.794 -0.536 - 4TET H70 170 1.596 3.758 -0.724 - 4TET H71 171 1.436 3.590 -0.541 - 4TET H72 172 1.540 3.934 -0.546 - 4TET H73 173 1.651 3.806 -0.498 - 4TET H74 174 1.484 3.803 -0.439 - 4TET H75 175 1.079 3.569 -0.676 - 4TET H76 176 1.219 3.382 -0.608 - 5CAP C89 177 2.143 2.972 0.460 - 5CAP O9 178 2.008 2.934 0.424 - 5CAP H77 179 2.216 2.921 0.397 - 5CAP H78 180 2.158 2.956 0.567 - 5CAP H79 181 2.162 3.080 0.448 - 6CAP C90 182 1.557 3.303 -0.915 - 6CAP C91 183 1.652 3.413 -0.866 - 6CAP C92 184 1.725 3.470 -0.989 - 6CAP C93 185 1.767 3.347 -0.782 - 6CAP O10 186 1.583 3.523 -0.812 - 6CAP C94 187 1.516 3.505 -0.698 - 6CAP O11 188 1.491 3.406 -0.641 - 6CAP H80 189 1.615 3.231 -0.972 - 6CAP H81 190 1.481 3.348 -0.979 - 6CAP H82 191 1.502 3.259 -0.832 - 6CAP H83 192 1.651 3.509 -1.060 - 6CAP H84 193 1.780 3.395 -1.047 - 6CAP H85 194 1.790 3.553 -0.961 - 6CAP H86 195 1.835 3.277 -0.830 - 6CAP H87 196 1.825 3.428 -0.738 - 6CAP H88 197 1.720 3.299 -0.695 - 4.32592 4.32592 4.32592 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 23400.0 - 197 - 1TET C1 1 1.187 2.732 0.002 - 1TET O1 2 1.226 2.847 0.008 - 1TET C2 3 1.232 2.653 0.119 - 1TET C3 4 1.259 2.708 0.245 - 1TET C4 5 1.296 2.627 0.356 - 1TET C5 6 1.293 2.487 0.341 - 1TET C6 7 1.330 2.390 0.452 - 1TET C7 8 1.289 2.402 0.586 - 1TET C8 9 1.336 2.315 0.687 - 1TET C9 10 1.425 2.214 0.661 - 1TET O2 11 1.460 2.132 0.767 - 1TET C10 12 1.577 2.051 0.754 - 1TET C11 13 1.467 2.203 0.525 - 1TET C12 14 1.418 2.289 0.424 - 1TET C13 15 1.194 2.503 0.626 - 1TET C14 16 1.058 2.494 0.576 - 1TET C15 17 0.967 2.595 0.608 - 1TET C16 18 1.005 2.705 0.690 - 1TET C17 19 1.136 2.710 0.740 - 1TET C18 20 1.227 2.611 0.708 - 1TET C19 21 1.171 2.821 0.837 - 1TET N1 22 1.272 2.909 0.776 - 1TET C20 23 1.226 2.757 0.968 - 1TET C21 24 1.271 2.434 0.208 - 1TET C22 25 1.242 2.516 0.103 - 1TET H1 26 1.253 2.816 0.255 - 1TET H2 27 1.311 2.667 0.455 - 1TET H3 28 1.295 2.320 0.788 - 1TET H4 29 1.566 1.984 0.669 - 1TET H5 30 1.588 2.001 0.851 - 1TET H6 31 1.669 2.108 0.738 - 1TET H7 32 1.530 2.119 0.499 - 1TET H8 33 1.471 2.277 0.330 - 1TET H9 34 1.028 2.411 0.513 - 1TET H10 35 0.865 2.592 0.571 - 1TET H11 36 0.936 2.784 0.717 - 1TET H12 37 1.329 2.613 0.743 - 1TET H13 38 1.081 2.878 0.861 - 1TET H14 39 1.323 2.882 0.692 - 1TET H15 40 1.267 2.833 1.035 - 1TET H16 41 1.303 2.682 0.952 - 1TET H17 42 1.140 2.710 1.015 - 1TET H18 43 1.275 2.328 0.188 - 1TET H19 44 1.214 2.469 0.010 - 2TET C23 45 1.300 3.036 0.818 - 2TET O3 46 1.234 3.076 0.910 - 2TET C24 47 1.408 3.112 0.763 - 2TET C25 48 1.497 3.061 0.669 - 2TET C26 49 1.608 3.135 0.622 - 2TET C27 50 1.617 3.276 0.653 - 2TET C28 51 1.728 3.357 0.591 - 2TET C29 52 1.741 3.356 0.448 - 2TET C30 53 1.851 3.424 0.389 - 2TET C31 54 1.952 3.492 0.463 - 2TET O4 55 2.036 3.561 0.383 - 2TET C32 56 2.109 3.670 0.437 - 2TET C33 57 1.943 3.480 0.606 - 2TET C34 58 1.828 3.418 0.666 - 2TET C35 59 1.633 3.307 0.363 - 2TET C36 60 1.502 3.333 0.384 - 2TET C37 61 1.400 3.286 0.305 - 2TET C38 62 1.425 3.195 0.208 - 2TET C39 63 1.558 3.167 0.169 - 2TET C40 64 1.660 3.216 0.258 - 2TET C41 65 1.592 3.078 0.053 - 2TET N2 66 1.500 3.096 -0.059 - 2TET C42 67 1.604 2.930 0.099 - 2TET C43 68 1.526 3.330 0.742 - 2TET C44 69 1.430 3.247 0.810 - 2TET H20 70 1.487 2.956 0.642 - 2TET H21 71 1.688 3.102 0.554 - 2TET H22 72 1.855 3.432 0.280 - 2TET H23 73 2.177 3.711 0.362 - 2TET H24 74 2.169 3.643 0.525 - 2TET H25 75 2.040 3.751 0.464 - 2TET H26 76 2.015 3.525 0.673 - 2TET H27 77 1.827 3.420 0.774 - 2TET H28 78 1.476 3.397 0.468 - 2TET H29 79 1.296 3.312 0.329 - 2TET H30 80 1.344 3.149 0.152 - 2TET H31 81 1.761 3.184 0.234 - 2TET H32 82 1.693 3.098 0.018 - 2TET H33 83 1.408 3.053 -0.046 - 2TET H34 84 1.640 2.860 0.022 - 2TET H35 85 1.503 2.895 0.118 - 2TET H36 86 1.663 2.922 0.190 - 2TET H37 87 1.526 3.437 0.760 - 2TET H38 88 1.356 3.294 0.875 - 3TET C45 89 1.529 3.166 -0.182 - 3TET O5 90 1.637 3.221 -0.191 - 3TET C46 91 1.428 3.188 -0.285 - 3TET C47 92 1.458 3.265 -0.402 - 3TET C48 93 1.364 3.292 -0.502 - 3TET C49 94 1.227 3.252 -0.487 - 3TET C50 95 1.122 3.294 -0.582 - 3TET C51 96 1.033 3.204 -0.644 - 3TET C52 97 0.934 3.251 -0.737 - 3TET C53 98 0.927 3.387 -0.762 - 3TET O6 99 0.830 3.448 -0.836 - 3TET C54 100 0.777 3.375 -0.944 - 3TET C55 101 1.012 3.473 -0.702 - 3TET C56 102 1.112 3.427 -0.617 - 3TET C57 103 1.040 3.056 -0.618 - 3TET C58 104 0.927 2.983 -0.577 - 3TET C59 105 0.927 2.846 -0.563 - 3TET C60 106 1.057 2.783 -0.577 - 3TET C61 107 1.167 2.846 -0.627 - 3TET C62 108 1.159 2.987 -0.640 - 3TET C63 109 1.292 2.769 -0.667 - 3TET N3 110 1.413 2.846 -0.631 - 3TET C64 111 1.293 2.731 -0.815 - 3TET C65 112 1.199 3.171 -0.373 - 3TET C66 113 1.299 3.134 -0.281 - 3TET H39 114 1.557 3.301 -0.428 - 3TET H40 115 1.397 3.343 -0.591 - 3TET H41 116 0.864 3.182 -0.785 - 3TET H42 117 0.836 3.291 -0.982 - 3TET H43 118 0.750 3.441 -1.027 - 3TET H44 119 0.686 3.329 -0.905 - 3TET H45 120 0.992 3.578 -0.715 - 3TET H46 121 1.174 3.497 -0.561 - 3TET H47 122 0.836 3.041 -0.561 - 3TET H48 123 0.839 2.794 -0.524 - 3TET H49 124 1.067 2.678 -0.552 - 3TET H50 125 1.244 3.048 -0.668 - 3TET H51 126 1.286 2.672 -0.616 - 3TET H52 127 1.412 2.944 -0.658 - 3TET H53 128 1.202 2.673 -0.835 - 3TET H54 129 1.384 2.676 -0.843 - 3TET H55 130 1.282 2.822 -0.875 - 3TET H56 131 1.096 3.141 -0.353 - 3TET H57 132 1.273 3.063 -0.204 - 4TET C67 133 1.542 2.793 -0.632 - 4TET O7 134 1.553 2.669 -0.645 - 4TET C68 135 1.655 2.866 -0.580 - 4TET C69 136 1.785 2.831 -0.630 - 4TET C70 137 1.895 2.908 -0.584 - 4TET C71 138 1.876 3.013 -0.495 - 4TET C72 139 2.002 3.079 -0.443 - 4TET C73 140 2.011 3.219 -0.422 - 4TET C74 141 2.129 3.268 -0.371 - 4TET C75 142 2.236 3.186 -0.338 - 4TET O8 143 2.346 3.245 -0.286 - 4TET C76 144 2.467 3.170 -0.292 - 4TET C77 145 2.228 3.049 -0.351 - 4TET C78 146 2.110 2.996 -0.403 - 4TET C79 147 1.913 3.315 -0.473 - 4TET C80 148 1.874 3.428 -0.404 - 4TET C81 149 1.780 3.523 -0.454 - 4TET C82 150 1.720 3.499 -0.573 - 4TET C83 151 1.759 3.388 -0.648 - 4TET C84 152 1.860 3.302 -0.602 - 4TET C85 153 1.691 3.351 -0.782 - 4TET N4 154 1.629 3.222 -0.776 - 4TET C86 155 1.792 3.357 -0.904 - 4TET C87 156 1.749 3.048 -0.451 - 4TET C88 157 1.638 2.970 -0.491 - 4TET H58 158 1.801 2.741 -0.689 - 4TET H59 159 1.990 2.869 -0.620 - 4TET H60 160 2.136 3.374 -0.349 - 4TET H61 161 2.558 3.230 -0.280 - 4TET H62 162 2.467 3.128 -0.393 - 4TET H63 163 2.457 3.090 -0.218 - 4TET H64 164 2.298 2.977 -0.311 - 4TET H65 165 2.098 2.889 -0.424 - 4TET H66 166 1.901 3.441 -0.299 - 4TET H67 167 1.751 3.600 -0.383 - 4TET H68 168 1.640 3.566 -0.608 - 4TET H69 169 1.904 3.221 -0.661 - 4TET H70 170 1.615 3.427 -0.803 - 4TET H71 171 1.645 3.170 -0.690 - 4TET H72 172 1.856 3.269 -0.912 - 4TET H73 173 1.858 3.442 -0.895 - 4TET H74 174 1.731 3.370 -0.994 - 4TET H75 175 1.733 3.127 -0.377 - 4TET H76 176 1.539 2.994 -0.454 - 5CAP C89 177 1.077 2.757 -0.210 - 5CAP O9 178 1.108 2.681 -0.093 - 5CAP H77 179 1.030 2.691 -0.284 - 5CAP H78 180 1.165 2.809 -0.250 - 5CAP H79 181 1.004 2.836 -0.190 - 6CAP C90 182 1.217 3.212 -0.938 - 6CAP C91 183 1.351 3.206 -1.012 - 6CAP C92 184 1.352 3.304 -1.131 - 6CAP C93 185 1.384 3.070 -1.075 - 6CAP O10 186 1.458 3.257 -0.934 - 6CAP C94 187 1.510 3.183 -0.832 - 6CAP O11 188 1.470 3.073 -0.791 - 6CAP H80 189 1.211 3.298 -0.871 - 6CAP H81 190 1.193 3.126 -0.875 - 6CAP H82 191 1.136 3.220 -1.012 - 6CAP H83 192 1.339 3.407 -1.096 - 6CAP H84 193 1.280 3.280 -1.209 - 6CAP H85 194 1.448 3.308 -1.181 - 6CAP H86 195 1.307 3.049 -1.151 - 6CAP H87 196 1.481 3.063 -1.124 - 6CAP H88 197 1.380 2.988 -1.003 - 4.32500 4.32500 4.32500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 23800.0 - 197 - 1TET C1 1 1.185 2.770 0.004 - 1TET O1 2 1.210 2.885 0.021 - 1TET C2 3 1.225 2.673 0.107 - 1TET C3 4 1.279 2.710 0.231 - 1TET C4 5 1.312 2.622 0.333 - 1TET C5 6 1.291 2.482 0.311 - 1TET C6 7 1.345 2.383 0.412 - 1TET C7 8 1.325 2.392 0.551 - 1TET C8 9 1.391 2.293 0.634 - 1TET C9 10 1.463 2.191 0.579 - 1TET O2 11 1.524 2.113 0.670 - 1TET C10 12 1.661 2.095 0.646 - 1TET C11 13 1.473 2.177 0.443 - 1TET C12 14 1.419 2.274 0.357 - 1TET C13 15 1.251 2.496 0.619 - 1TET C14 16 1.129 2.545 0.568 - 1TET C15 17 1.059 2.646 0.633 - 1TET C16 18 1.100 2.698 0.749 - 1TET C17 19 1.220 2.652 0.804 - 1TET C18 20 1.296 2.552 0.739 - 1TET C19 21 1.263 2.727 0.928 - 1TET N1 22 1.350 2.834 0.877 - 1TET C20 23 1.340 2.633 1.026 - 1TET C21 24 1.235 2.446 0.185 - 1TET C22 25 1.205 2.538 0.083 - 1TET H1 26 1.284 2.818 0.239 - 1TET H2 27 1.371 2.656 0.417 - 1TET H3 28 1.384 2.304 0.742 - 1TET H4 29 1.688 2.054 0.549 - 1TET H5 30 1.701 2.025 0.720 - 1TET H6 31 1.718 2.186 0.663 - 1TET H7 32 1.525 2.096 0.393 - 1TET H8 33 1.424 2.267 0.249 - 1TET H9 34 1.090 2.499 0.477 - 1TET H10 35 0.967 2.678 0.586 - 1TET H11 36 1.049 2.785 0.790 - 1TET H12 37 1.396 2.534 0.773 - 1TET H13 38 1.173 2.762 0.980 - 1TET H14 39 1.413 2.805 0.802 - 1TET H15 40 1.419 2.575 0.978 - 1TET H16 41 1.270 2.564 1.075 - 1TET H17 42 1.398 2.692 1.098 - 1TET H18 43 1.212 2.342 0.165 - 1TET H19 44 1.164 2.504 -0.011 - 2TET C23 45 1.343 2.969 0.906 - 2TET O3 46 1.285 2.998 1.010 - 2TET C24 47 1.425 3.062 0.823 - 2TET C25 48 1.492 3.021 0.712 - 2TET C26 49 1.580 3.105 0.643 - 2TET C27 50 1.588 3.242 0.684 - 2TET C28 51 1.660 3.345 0.601 - 2TET C29 52 1.656 3.348 0.457 - 2TET C30 53 1.754 3.421 0.383 - 2TET C31 54 1.846 3.509 0.451 - 2TET O4 55 1.931 3.595 0.391 - 2TET C32 56 1.920 3.606 0.244 - 2TET C33 57 1.839 3.509 0.596 - 2TET C34 58 1.743 3.439 0.665 - 2TET C35 59 1.567 3.264 0.367 - 2TET C36 60 1.432 3.271 0.386 - 2TET C37 61 1.344 3.199 0.298 - 2TET C38 62 1.395 3.121 0.197 - 2TET C39 63 1.535 3.111 0.179 - 2TET C40 64 1.619 3.178 0.269 - 2TET C41 65 1.600 3.030 0.066 - 2TET N2 66 1.514 3.046 -0.054 - 2TET C42 67 1.626 2.890 0.114 - 2TET C43 68 1.525 3.281 0.804 - 2TET C44 69 1.442 3.194 0.867 - 2TET H20 70 1.476 2.919 0.679 - 2TET H21 71 1.628 3.066 0.554 - 2TET H22 72 1.761 3.413 0.275 - 2TET H23 73 1.818 3.610 0.202 - 2TET H24 74 1.972 3.518 0.202 - 2TET H25 75 1.982 3.689 0.213 - 2TET H26 76 1.910 3.580 0.636 - 2TET H27 77 1.737 3.442 0.773 - 2TET H28 78 1.383 3.337 0.457 - 2TET H29 79 1.237 3.222 0.297 - 2TET H30 80 1.324 3.069 0.135 - 2TET H31 81 1.726 3.171 0.250 - 2TET H32 82 1.698 3.077 0.048 - 2TET H33 83 1.430 2.988 -0.060 - 2TET H34 84 1.535 2.841 0.148 - 2TET H35 85 1.695 2.882 0.199 - 2TET H36 86 1.667 2.829 0.033 - 2TET H37 87 1.528 3.380 0.849 - 2TET H38 88 1.391 3.216 0.960 - 3TET C45 89 1.533 3.133 -0.157 - 3TET O5 90 1.628 3.207 -0.147 - 3TET C46 91 1.441 3.172 -0.269 - 3TET C47 92 1.470 3.253 -0.381 - 3TET C48 93 1.372 3.288 -0.471 - 3TET C49 94 1.246 3.232 -0.463 - 3TET C50 95 1.137 3.275 -0.552 - 3TET C51 96 1.045 3.187 -0.614 - 3TET C52 97 0.942 3.232 -0.695 - 3TET C53 98 0.931 3.366 -0.727 - 3TET O6 99 0.832 3.397 -0.818 - 3TET C54 100 0.861 3.508 -0.901 - 3TET C55 101 1.018 3.453 -0.665 - 3TET C56 102 1.120 3.410 -0.582 - 3TET C57 103 1.055 3.034 -0.613 - 3TET C58 104 0.946 2.955 -0.583 - 3TET C59 105 0.954 2.814 -0.589 - 3TET C60 106 1.074 2.754 -0.611 - 3TET C61 107 1.194 2.831 -0.630 - 3TET C62 108 1.180 2.974 -0.629 - 3TET C63 109 1.320 2.755 -0.668 - 3TET N3 110 1.438 2.838 -0.631 - 3TET C64 111 1.321 2.723 -0.811 - 3TET C65 112 1.218 3.149 -0.358 - 3TET C66 113 1.317 3.119 -0.260 - 3TET H39 114 1.573 3.285 -0.392 - 3TET H40 115 1.398 3.352 -0.555 - 3TET H41 116 0.870 3.162 -0.737 - 3TET H42 117 0.952 3.501 -0.962 - 3TET H43 118 0.873 3.599 -0.840 - 3TET H44 119 0.773 3.522 -0.964 - 3TET H45 120 0.998 3.560 -0.675 - 3TET H46 121 1.183 3.486 -0.538 - 3TET H47 122 0.854 3.008 -0.560 - 3TET H48 123 0.868 2.751 -0.564 - 3TET H49 124 1.070 2.646 -0.611 - 3TET H50 125 1.265 3.036 -0.652 - 3TET H51 126 1.323 2.661 -0.612 - 3TET H52 127 1.435 2.935 -0.662 - 3TET H53 128 1.229 2.669 -0.836 - 3TET H54 129 1.409 2.663 -0.836 - 3TET H55 130 1.329 2.809 -0.879 - 3TET H56 131 1.122 3.101 -0.347 - 3TET H57 132 1.292 3.045 -0.185 - 4TET C67 133 1.565 2.789 -0.601 - 4TET O7 134 1.586 2.667 -0.598 - 4TET C68 135 1.686 2.875 -0.575 - 4TET C69 136 1.808 2.859 -0.639 - 4TET C70 137 1.916 2.949 -0.602 - 4TET C71 138 1.901 3.037 -0.493 - 4TET C72 139 2.014 3.125 -0.460 - 4TET C73 140 2.000 3.264 -0.445 - 4TET C74 141 2.110 3.332 -0.393 - 4TET C75 142 2.229 3.277 -0.346 - 4TET O8 143 2.328 3.362 -0.297 - 4TET C76 144 2.441 3.311 -0.225 - 4TET C77 145 2.242 3.136 -0.365 - 4TET C78 146 2.140 3.063 -0.426 - 4TET C79 147 1.881 3.341 -0.493 - 4TET C80 148 1.816 3.436 -0.412 - 4TET C81 149 1.704 3.505 -0.455 - 4TET C82 150 1.661 3.492 -0.592 - 4TET C83 151 1.718 3.394 -0.675 - 4TET C84 152 1.827 3.321 -0.620 - 4TET C85 153 1.662 3.359 -0.805 - 4TET N4 154 1.613 3.224 -0.804 - 4TET C86 155 1.781 3.369 -0.912 - 4TET C87 156 1.773 3.049 -0.429 - 4TET C88 157 1.666 2.971 -0.479 - 4TET H58 158 1.827 2.781 -0.712 - 4TET H59 159 2.013 2.937 -0.650 - 4TET H60 160 2.100 3.441 -0.393 - 4TET H61 161 2.509 3.396 -0.211 - 4TET H62 162 2.495 3.239 -0.287 - 4TET H63 163 2.415 3.271 -0.126 - 4TET H64 164 2.326 3.081 -0.327 - 4TET H65 165 2.145 2.954 -0.432 - 4TET H66 166 1.853 3.445 -0.310 - 4TET H67 167 1.650 3.567 -0.385 - 4TET H68 168 1.571 3.546 -0.622 - 4TET H69 169 1.879 3.249 -0.682 - 4TET H70 170 1.588 3.435 -0.832 - 4TET H71 171 1.646 3.168 -0.724 - 4TET H72 172 1.737 3.358 -1.011 - 4TET H73 173 1.857 3.295 -0.888 - 4TET H74 174 1.833 3.465 -0.906 - 4TET H75 175 1.754 3.118 -0.346 - 4TET H76 176 1.570 2.984 -0.431 - 5CAP C89 177 1.063 2.821 -0.195 - 5CAP O9 178 1.109 2.724 -0.095 - 5CAP H77 179 1.147 2.876 -0.237 - 5CAP H78 180 0.988 2.890 -0.159 - 5CAP H79 181 1.025 2.764 -0.280 - 6CAP C90 182 1.196 3.206 -0.914 - 6CAP C91 183 1.309 3.240 -1.016 - 6CAP C92 184 1.268 3.367 -1.097 - 6CAP C93 185 1.323 3.124 -1.115 - 6CAP O10 186 1.439 3.275 -0.951 - 6CAP C94 187 1.495 3.188 -0.868 - 6CAP O11 188 1.459 3.076 -0.858 - 6CAP H80 189 1.190 3.291 -0.845 - 6CAP H81 190 1.203 3.105 -0.874 - 6CAP H82 191 1.100 3.199 -0.966 - 6CAP H83 192 1.268 3.455 -1.032 - 6CAP H84 193 1.169 3.360 -1.140 - 6CAP H85 194 1.346 3.386 -1.171 - 6CAP H86 195 1.399 3.157 -1.184 - 6CAP H87 196 1.350 3.027 -1.072 - 6CAP H88 197 1.227 3.109 -1.167 - 4.31594 4.31594 4.31594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24000.0 - 197 - 1TET C1 1 1.481 3.010 0.344 - 1TET O1 2 1.561 2.954 0.270 - 1TET C2 3 1.368 2.929 0.389 - 1TET C3 4 1.268 2.981 0.470 - 1TET C4 5 1.155 2.903 0.500 - 1TET C5 6 1.137 2.777 0.455 - 1TET C6 7 1.010 2.704 0.499 - 1TET C7 8 0.944 2.617 0.409 - 1TET C8 9 0.842 2.535 0.460 - 1TET C9 10 0.784 2.553 0.597 - 1TET O2 11 0.676 2.478 0.634 - 1TET C10 12 0.606 2.524 0.751 - 1TET C11 13 0.845 2.652 0.678 - 1TET C12 14 0.955 2.722 0.628 - 1TET C13 15 0.971 2.615 0.266 - 1TET C14 16 0.970 2.495 0.196 - 1TET C15 17 1.003 2.498 0.057 - 1TET C16 18 1.016 2.618 -0.014 - 1TET C17 19 1.013 2.739 0.054 - 1TET C18 20 0.993 2.736 0.191 - 1TET C19 21 1.035 2.868 -0.027 - 1TET N1 22 1.172 2.911 -0.031 - 1TET C20 23 0.963 2.991 0.020 - 1TET C21 24 1.239 2.718 0.389 - 1TET C22 25 1.354 2.794 0.353 - 1TET H1 26 1.283 3.081 0.509 - 1TET H2 27 1.077 2.950 0.559 - 1TET H3 28 0.786 2.470 0.393 - 1TET H4 29 0.672 2.521 0.838 - 1TET H5 30 0.516 2.466 0.773 - 1TET H6 31 0.573 2.628 0.745 - 1TET H7 32 0.820 2.667 0.782 - 1TET H8 33 1.006 2.790 0.697 - 1TET H9 34 0.953 2.399 0.242 - 1TET H10 35 0.998 2.405 0.000 - 1TET H11 36 1.017 2.614 -0.122 - 1TET H12 37 0.990 2.832 0.243 - 1TET H13 38 0.992 2.849 -0.126 - 1TET H14 39 1.222 2.915 0.057 - 1TET H15 40 0.977 3.063 -0.060 - 1TET H16 41 1.001 3.039 0.112 - 1TET H17 42 0.857 2.969 0.024 - 1TET H18 43 1.232 2.614 0.357 - 1TET H19 44 1.437 2.748 0.300 - 2TET C23 45 1.245 2.908 -0.146 - 2TET O3 46 1.193 2.873 -0.250 - 2TET C24 47 1.393 2.931 -0.143 - 2TET C25 48 1.445 3.015 -0.040 - 2TET C26 49 1.575 3.063 -0.039 - 2TET C27 50 1.662 3.026 -0.143 - 2TET C28 51 1.795 3.089 -0.152 - 2TET C29 52 1.913 3.011 -0.169 - 2TET C30 53 2.033 3.084 -0.189 - 2TET C31 54 2.039 3.223 -0.185 - 2TET O4 55 2.160 3.292 -0.198 - 2TET C32 56 2.256 3.246 -0.103 - 2TET C33 57 1.925 3.294 -0.165 - 2TET C34 58 1.797 3.230 -0.148 - 2TET C35 59 1.929 2.865 -0.165 - 2TET C36 60 2.020 2.801 -0.254 - 2TET C37 61 2.028 2.664 -0.259 - 2TET C38 62 1.966 2.579 -0.168 - 2TET C39 63 1.877 2.639 -0.073 - 2TET C40 64 1.865 2.780 -0.072 - 2TET C41 65 1.785 2.555 0.010 - 2TET N2 66 1.666 2.527 -0.074 - 2TET C42 67 1.735 2.622 0.138 - 2TET C43 68 1.614 2.939 -0.244 - 2TET C44 69 1.484 2.889 -0.241 - 2TET H20 70 1.372 3.051 0.031 - 2TET H21 71 1.610 3.131 0.038 - 2TET H22 72 2.126 3.032 -0.209 - 2TET H23 73 2.330 3.326 -0.090 - 2TET H24 74 2.313 3.157 -0.132 - 2TET H25 75 2.213 3.234 -0.002 - 2TET H26 76 1.928 3.403 -0.158 - 2TET H27 77 1.713 3.298 -0.144 - 2TET H28 78 2.065 2.859 -0.334 - 2TET H29 79 2.087 2.626 -0.342 - 2TET H30 80 1.976 2.470 -0.171 - 2TET H31 81 1.795 2.830 -0.006 - 2TET H32 82 1.835 2.462 0.041 - 2TET H33 83 1.605 2.602 -0.108 - 2TET H34 84 1.660 2.699 0.118 - 2TET H35 85 1.822 2.659 0.189 - 2TET H36 86 1.693 2.549 0.208 - 2TET H37 87 1.684 2.909 -0.323 - 2TET H38 88 1.450 2.826 -0.323 - 3TET C45 89 1.608 2.403 -0.081 - 3TET O5 90 1.659 2.308 -0.031 - 3TET C46 91 1.478 2.389 -0.150 - 3TET C47 92 1.409 2.501 -0.190 - 3TET C48 93 1.289 2.499 -0.256 - 3TET C49 94 1.226 2.377 -0.288 - 3TET C50 95 1.091 2.371 -0.340 - 3TET C51 96 1.038 2.455 -0.442 - 3TET C52 97 0.902 2.449 -0.470 - 3TET C53 98 0.817 2.367 -0.398 - 3TET O6 99 0.686 2.355 -0.439 - 3TET C54 100 0.613 2.233 -0.418 - 3TET C55 101 0.864 2.303 -0.283 - 3TET C56 102 1.000 2.294 -0.261 - 3TET C57 103 1.130 2.534 -0.523 - 3TET C58 104 1.225 2.473 -0.600 - 3TET C59 105 1.305 2.550 -0.674 - 3TET C60 106 1.287 2.689 -0.689 - 3TET C61 107 1.188 2.753 -0.613 - 3TET C62 108 1.112 2.675 -0.531 - 3TET C63 109 1.169 2.902 -0.639 - 3TET N3 110 1.235 2.972 -0.533 - 3TET C64 111 1.024 2.945 -0.634 - 3TET C65 112 1.294 2.260 -0.248 - 3TET C66 113 1.420 2.267 -0.181 - 3TET H39 114 1.441 2.605 -0.179 - 3TET H40 115 1.231 2.591 -0.264 - 3TET H41 116 0.866 2.497 -0.561 - 3TET H42 117 0.654 2.143 -0.464 - 3TET H43 118 0.515 2.243 -0.467 - 3TET H44 119 0.602 2.211 -0.312 - 3TET H45 120 0.795 2.252 -0.217 - 3TET H46 121 1.039 2.239 -0.175 - 3TET H47 122 1.240 2.366 -0.592 - 3TET H48 123 1.378 2.502 -0.736 - 3TET H49 124 1.345 2.743 -0.763 - 3TET H50 125 1.037 2.725 -0.472 - 3TET H51 126 1.201 2.923 -0.741 - 3TET H52 127 1.174 2.986 -0.452 - 3TET H53 128 0.976 2.916 -0.539 - 3TET H54 129 0.961 2.900 -0.711 - 3TET H55 130 1.014 3.054 -0.643 - 3TET H56 131 1.254 2.161 -0.263 - 3TET H57 132 1.476 2.180 -0.150 - 4TET C67 133 1.339 3.062 -0.545 - 4TET O7 134 1.400 3.063 -0.654 - 4TET C68 135 1.371 3.158 -0.442 - 4TET C69 136 1.501 3.217 -0.446 - 4TET C70 137 1.543 3.308 -0.345 - 4TET C71 138 1.452 3.348 -0.243 - 4TET C72 139 1.494 3.436 -0.127 - 4TET C73 140 1.583 3.546 -0.135 - 4TET C74 141 1.620 3.604 -0.009 - 4TET C75 142 1.582 3.553 0.114 - 4TET O8 143 1.617 3.620 0.230 - 4TET C76 144 1.759 3.606 0.249 - 4TET C77 145 1.501 3.443 0.113 - 4TET C78 146 1.453 3.391 -0.000 - 4TET C79 147 1.641 3.608 -0.254 - 4TET C80 148 1.570 3.648 -0.368 - 4TET C81 149 1.638 3.701 -0.484 - 4TET C82 150 1.776 3.713 -0.478 - 4TET C83 151 1.848 3.679 -0.362 - 4TET C84 152 1.782 3.628 -0.249 - 4TET C85 153 1.994 3.705 -0.359 - 4TET N4 154 2.014 3.844 -0.404 - 4TET C86 155 2.074 3.596 -0.438 - 4TET C87 156 1.327 3.289 -0.243 - 4TET C88 157 1.282 3.197 -0.340 - 4TET H58 158 1.576 3.186 -0.518 - 4TET H59 159 1.646 3.341 -0.352 - 4TET H60 160 1.682 3.693 -0.005 - 4TET H61 161 1.824 3.685 0.211 - 4TET H62 162 1.790 3.509 0.210 - 4TET H63 163 1.768 3.613 0.359 - 4TET H64 164 1.455 3.404 0.203 - 4TET H65 165 1.388 3.305 0.009 - 4TET H66 166 1.464 3.625 -0.366 - 4TET H67 167 1.581 3.726 -0.573 - 4TET H68 168 1.835 3.746 -0.563 - 4TET H69 169 1.837 3.603 -0.160 - 4TET H70 170 2.028 3.690 -0.256 - 4TET H71 171 1.927 3.896 -0.418 - 4TET H72 172 2.179 3.626 -0.436 - 4TET H73 173 2.055 3.598 -0.546 - 4TET H74 174 2.049 3.497 -0.399 - 4TET H75 175 1.252 3.322 -0.171 - 4TET H76 176 1.182 3.158 -0.332 - 5CAP C89 177 1.610 3.207 0.365 - 5CAP O9 178 1.486 3.141 0.368 - 5CAP H77 179 1.667 3.181 0.275 - 5CAP H78 180 1.664 3.168 0.452 - 5CAP H79 181 1.607 3.316 0.372 - 6CAP C90 182 2.348 4.111 -0.476 - 6CAP C91 183 2.214 4.146 -0.409 - 6CAP C92 184 2.155 4.270 -0.475 - 6CAP C93 185 2.224 4.178 -0.261 - 6CAP O10 186 2.114 4.047 -0.427 - 6CAP C94 187 2.119 3.923 -0.375 - 6CAP O11 188 2.210 3.882 -0.306 - 6CAP H80 189 2.410 4.199 -0.492 - 6CAP H81 190 2.332 4.056 -0.568 - 6CAP H82 191 2.410 4.054 -0.406 - 6CAP H83 192 2.147 4.267 -0.585 - 6CAP H84 193 2.231 4.347 -0.455 - 6CAP H85 194 2.058 4.299 -0.437 - 6CAP H86 195 2.270 4.092 -0.210 - 6CAP H87 196 2.275 4.274 -0.253 - 6CAP H88 197 2.123 4.187 -0.221 - 4.33212 4.33212 4.33212 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24200.0 - 197 - 1TET C1 1 1.535 3.029 0.332 - 1TET O1 2 1.615 2.955 0.278 - 1TET C2 3 1.389 2.984 0.348 - 1TET C3 4 1.289 3.074 0.381 - 1TET C4 5 1.161 3.025 0.404 - 1TET C5 6 1.119 2.893 0.382 - 1TET C6 7 0.984 2.856 0.408 - 1TET C7 8 0.914 2.765 0.326 - 1TET C8 9 0.777 2.738 0.360 - 1TET C9 10 0.711 2.798 0.468 - 1TET O2 11 0.583 2.774 0.495 - 1TET C10 12 0.525 2.649 0.451 - 1TET C11 13 0.788 2.894 0.546 - 1TET C12 14 0.916 2.913 0.522 - 1TET C13 15 0.964 2.711 0.201 - 1TET C14 16 0.951 2.579 0.168 - 1TET C15 17 0.981 2.531 0.040 - 1TET C16 18 1.032 2.626 -0.050 - 1TET C17 19 1.047 2.761 -0.021 - 1TET C18 20 1.027 2.801 0.114 - 1TET C19 21 1.089 2.854 -0.132 - 1TET N1 22 1.229 2.885 -0.113 - 1TET C20 23 1.008 2.983 -0.141 - 1TET C21 24 1.220 2.805 0.351 - 1TET C22 25 1.353 2.848 0.331 - 1TET H1 26 1.317 3.178 0.398 - 1TET H2 27 1.094 3.101 0.442 - 1TET H3 28 0.719 2.670 0.299 - 1TET H4 29 0.433 2.627 0.504 - 1TET H5 30 0.599 2.570 0.465 - 1TET H6 31 0.491 2.661 0.347 - 1TET H7 32 0.735 2.935 0.632 - 1TET H8 33 0.973 2.984 0.581 - 1TET H9 34 0.905 2.517 0.244 - 1TET H10 35 0.966 2.429 0.011 - 1TET H11 36 1.058 2.589 -0.149 - 1TET H12 37 1.039 2.905 0.141 - 1TET H13 38 1.077 2.807 -0.231 - 1TET H14 39 1.262 2.913 -0.020 - 1TET H15 40 1.040 3.054 -0.065 - 1TET H16 41 0.900 2.965 -0.129 - 1TET H17 42 1.017 3.023 -0.242 - 1TET H18 43 1.196 2.699 0.338 - 1TET H19 44 1.436 2.783 0.305 - 2TET C23 45 1.328 2.884 -0.211 - 2TET O3 46 1.286 2.860 -0.329 - 2TET C24 47 1.468 2.925 -0.190 - 2TET C25 48 1.506 2.972 -0.062 - 2TET C26 49 1.636 3.028 -0.059 - 2TET C27 50 1.731 3.020 -0.163 - 2TET C28 51 1.865 3.068 -0.141 - 2TET C29 52 1.980 2.979 -0.145 - 2TET C30 53 2.105 3.034 -0.112 - 2TET C31 54 2.126 3.168 -0.076 - 2TET O4 55 2.251 3.203 -0.041 - 2TET C32 56 2.294 3.342 -0.059 - 2TET C33 57 2.011 3.248 -0.081 - 2TET C34 58 1.883 3.201 -0.110 - 2TET C35 59 1.972 2.837 -0.177 - 2TET C36 60 2.070 2.774 -0.260 - 2TET C37 61 2.067 2.632 -0.277 - 2TET C38 62 1.979 2.554 -0.200 - 2TET C39 63 1.884 2.614 -0.116 - 2TET C40 64 1.885 2.750 -0.106 - 2TET C41 65 1.786 2.533 -0.040 - 2TET N2 66 1.656 2.528 -0.112 - 2TET C42 67 1.765 2.582 0.109 - 2TET C43 68 1.694 2.957 -0.282 - 2TET C44 69 1.564 2.916 -0.293 - 2TET H20 70 1.443 2.971 0.026 - 2TET H21 71 1.676 3.058 0.037 - 2TET H22 72 2.191 2.968 -0.118 - 2TET H23 73 2.265 3.392 -0.151 - 2TET H24 74 2.403 3.346 -0.047 - 2TET H25 75 2.258 3.406 0.023 - 2TET H26 76 2.021 3.350 -0.046 - 2TET H27 77 1.803 3.275 -0.111 - 2TET H28 78 2.144 2.832 -0.314 - 2TET H29 79 2.137 2.587 -0.346 - 2TET H30 80 1.992 2.446 -0.207 - 2TET H31 81 1.808 2.797 -0.046 - 2TET H32 82 1.827 2.431 -0.034 - 2TET H33 83 1.636 2.600 -0.181 - 2TET H34 84 1.691 2.663 0.111 - 2TET H35 85 1.856 2.625 0.152 - 2TET H36 86 1.730 2.494 0.162 - 2TET H37 87 1.775 2.941 -0.352 - 2TET H38 88 1.522 2.882 -0.387 - 3TET C45 89 1.589 2.406 -0.134 - 3TET O5 90 1.634 2.300 -0.094 - 3TET C46 91 1.453 2.406 -0.197 - 3TET C47 92 1.393 2.524 -0.245 - 3TET C48 93 1.270 2.525 -0.307 - 3TET C49 94 1.193 2.408 -0.328 - 3TET C50 95 1.064 2.407 -0.393 - 3TET C51 96 1.047 2.476 -0.515 - 3TET C52 97 0.918 2.481 -0.569 - 3TET C53 98 0.808 2.406 -0.515 - 3TET O6 99 0.688 2.410 -0.579 - 3TET C54 100 0.588 2.318 -0.545 - 3TET C55 101 0.836 2.350 -0.390 - 3TET C56 102 0.959 2.352 -0.329 - 3TET C57 103 1.159 2.549 -0.588 - 3TET C58 104 1.286 2.484 -0.617 - 3TET C59 105 1.389 2.554 -0.682 - 3TET C60 106 1.371 2.689 -0.710 - 3TET C61 107 1.253 2.760 -0.678 - 3TET C62 108 1.151 2.685 -0.618 - 3TET C63 109 1.239 2.901 -0.719 - 3TET N3 110 1.272 2.982 -0.599 - 3TET C64 111 1.099 2.949 -0.776 - 3TET C65 112 1.255 2.292 -0.285 - 3TET C66 113 1.376 2.290 -0.218 - 3TET H39 114 1.443 2.620 -0.236 - 3TET H40 115 1.214 2.615 -0.328 - 3TET H41 116 0.902 2.536 -0.661 - 3TET H42 117 0.526 2.351 -0.461 - 3TET H43 118 0.619 2.217 -0.520 - 3TET H44 119 0.527 2.296 -0.633 - 3TET H45 120 0.759 2.291 -0.341 - 3TET H46 121 0.975 2.311 -0.230 - 3TET H47 122 1.308 2.381 -0.589 - 3TET H48 123 1.484 2.509 -0.708 - 3TET H49 124 1.457 2.747 -0.739 - 3TET H50 125 1.053 2.725 -0.594 - 3TET H51 126 1.309 2.915 -0.801 - 3TET H52 127 1.256 2.942 -0.507 - 3TET H53 128 1.031 2.970 -0.694 - 3TET H54 129 1.059 2.864 -0.833 - 3TET H55 130 1.113 3.041 -0.835 - 3TET H56 131 1.202 2.199 -0.299 - 3TET H57 132 1.418 2.192 -0.198 - 4TET C67 133 1.353 3.097 -0.607 - 4TET O7 134 1.382 3.149 -0.715 - 4TET C68 135 1.392 3.166 -0.488 - 4TET C69 136 1.524 3.210 -0.467 - 4TET C70 137 1.560 3.271 -0.350 - 4TET C71 138 1.462 3.302 -0.253 - 4TET C72 139 1.499 3.367 -0.126 - 4TET C73 140 1.599 3.467 -0.117 - 4TET C74 141 1.631 3.524 0.007 - 4TET C75 142 1.570 3.481 0.131 - 4TET O8 143 1.599 3.519 0.262 - 4TET C76 144 1.708 3.606 0.267 - 4TET C77 145 1.471 3.389 0.117 - 4TET C78 146 1.439 3.331 -0.005 - 4TET C79 147 1.662 3.534 -0.236 - 4TET C80 148 1.583 3.580 -0.339 - 4TET C81 149 1.632 3.646 -0.448 - 4TET C82 150 1.769 3.678 -0.455 - 4TET C83 151 1.851 3.628 -0.353 - 4TET C84 152 1.799 3.554 -0.241 - 4TET C85 153 1.997 3.675 -0.334 - 4TET N4 154 2.003 3.795 -0.249 - 4TET C86 155 2.067 3.714 -0.469 - 4TET C87 156 1.331 3.263 -0.279 - 4TET C88 157 1.295 3.190 -0.390 - 4TET H58 158 1.596 3.188 -0.544 - 4TET H59 159 1.666 3.287 -0.338 - 4TET H60 160 1.704 3.605 0.007 - 4TET H61 161 1.676 3.704 0.228 - 4TET H62 162 1.798 3.574 0.214 - 4TET H63 163 1.727 3.615 0.375 - 4TET H64 164 1.426 3.350 0.208 - 4TET H65 165 1.366 3.251 -0.001 - 4TET H66 166 1.476 3.571 -0.328 - 4TET H67 167 1.563 3.680 -0.525 - 4TET H68 168 1.814 3.737 -0.533 - 4TET H69 169 1.864 3.520 -0.162 - 4TET H70 170 2.061 3.596 -0.293 - 4TET H71 171 1.996 3.889 -0.289 - 4TET H72 172 2.175 3.707 -0.453 - 4TET H73 173 2.034 3.811 -0.507 - 4TET H74 174 2.037 3.645 -0.549 - 4TET H75 175 1.250 3.287 -0.210 - 4TET H76 176 1.194 3.151 -0.402 - 5CAP C89 177 1.698 3.197 0.362 - 5CAP O9 178 1.563 3.150 0.379 - 5CAP H77 179 1.711 3.202 0.254 - 5CAP H78 180 1.777 3.136 0.408 - 5CAP H79 181 1.713 3.301 0.393 - 6CAP C90 182 2.181 3.927 0.128 - 6CAP C91 183 2.035 3.949 0.088 - 6CAP C92 184 2.007 4.099 0.086 - 6CAP C93 185 1.934 3.874 0.181 - 6CAP O10 186 2.020 3.913 -0.054 - 6CAP C94 187 2.025 3.789 -0.109 - 6CAP O11 188 2.030 3.680 -0.053 - 6CAP H80 189 2.246 3.960 0.047 - 6CAP H81 190 2.200 3.820 0.143 - 6CAP H82 191 2.212 3.975 0.220 - 6CAP H83 192 2.070 4.144 0.008 - 6CAP H84 193 2.040 4.149 0.178 - 6CAP H85 194 1.907 4.133 0.061 - 6CAP H86 195 1.954 3.767 0.187 - 6CAP H87 196 1.937 3.909 0.285 - 6CAP H88 197 1.834 3.892 0.142 - 4.32701 4.32701 4.32701 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24800.0 - 197 - 1TET C1 1 1.822 2.986 0.655 - 1TET O1 2 1.837 3.048 0.763 - 1TET C2 3 1.689 2.924 0.615 - 1TET C3 4 1.675 2.842 0.502 - 1TET C4 5 1.550 2.791 0.465 - 1TET C5 6 1.437 2.825 0.543 - 1TET C6 7 1.302 2.775 0.498 - 1TET C7 8 1.210 2.725 0.586 - 1TET C8 9 1.076 2.708 0.539 - 1TET C9 10 1.041 2.725 0.405 - 1TET O2 11 0.922 2.695 0.351 - 1TET C10 12 0.809 2.658 0.434 - 1TET C11 13 1.143 2.769 0.318 - 1TET C12 14 1.272 2.800 0.365 - 1TET C13 15 1.241 2.693 0.724 - 1TET C14 16 1.167 2.745 0.831 - 1TET C15 17 1.218 2.716 0.957 - 1TET C16 18 1.334 2.643 0.980 - 1TET C17 19 1.408 2.592 0.871 - 1TET C18 20 1.356 2.618 0.743 - 1TET C19 21 1.535 2.517 0.903 - 1TET N1 22 1.624 2.523 0.787 - 1TET C20 23 1.501 2.365 0.927 - 1TET C21 24 1.448 2.910 0.651 - 1TET C22 25 1.575 2.949 0.688 - 1TET H1 26 1.762 2.824 0.439 - 1TET H2 27 1.541 2.727 0.378 - 1TET H3 28 1.003 2.676 0.612 - 1TET H4 29 0.723 2.636 0.370 - 1TET H5 30 0.782 2.740 0.501 - 1TET H6 31 0.827 2.569 0.493 - 1TET H7 32 1.109 2.788 0.216 - 1TET H8 33 1.348 2.835 0.296 - 1TET H9 34 1.071 2.794 0.826 - 1TET H10 35 1.166 2.754 1.044 - 1TET H11 36 1.375 2.637 1.080 - 1TET H12 37 1.401 2.577 0.652 - 1TET H13 38 1.578 2.559 0.994 - 1TET H14 39 1.600 2.459 0.710 - 1TET H15 40 1.429 2.357 1.010 - 1TET H16 41 1.586 2.300 0.951 - 1TET H17 42 1.462 2.317 0.836 - 1TET H18 43 1.356 2.938 0.701 - 1TET H19 44 1.581 3.016 0.774 - 2TET C23 45 1.737 2.591 0.774 - 2TET O3 46 1.776 2.662 0.867 - 2TET C24 47 1.817 2.584 0.647 - 2TET C25 48 1.787 2.501 0.535 - 2TET C26 49 1.862 2.499 0.418 - 2TET C27 50 1.979 2.575 0.409 - 2TET C28 51 2.063 2.575 0.287 - 2TET C29 52 2.007 2.574 0.152 - 2TET C30 53 2.094 2.547 0.043 - 2TET C31 54 2.234 2.533 0.072 - 2TET O4 55 2.321 2.486 -0.023 - 2TET C32 56 2.327 2.568 -0.143 - 2TET C33 57 2.284 2.538 0.200 - 2TET C34 58 2.204 2.555 0.310 - 2TET C35 59 1.871 2.600 0.114 - 2TET C36 60 1.796 2.705 0.166 - 2TET C37 61 1.661 2.740 0.136 - 2TET C38 62 1.596 2.656 0.045 - 2TET C39 63 1.669 2.542 -0.010 - 2TET C40 64 1.801 2.512 0.033 - 2TET C41 65 1.599 2.437 -0.099 - 2TET N2 66 1.500 2.499 -0.190 - 2TET C42 67 1.525 2.335 -0.014 - 2TET C43 68 2.010 2.660 0.516 - 2TET C44 69 1.933 2.662 0.635 - 2TET H20 70 1.696 2.443 0.537 - 2TET H21 71 1.835 2.437 0.333 - 2TET H22 72 2.045 2.532 -0.053 - 2TET H23 73 2.430 2.591 -0.168 - 2TET H24 74 2.268 2.659 -0.126 - 2TET H25 75 2.280 2.514 -0.226 - 2TET H26 76 2.390 2.525 0.216 - 2TET H27 77 2.234 2.559 0.414 - 2TET H28 78 1.845 2.769 0.238 - 2TET H29 79 1.609 2.815 0.195 - 2TET H30 80 1.490 2.665 0.024 - 2TET H31 81 1.852 2.426 -0.010 - 2TET H32 82 1.687 2.401 -0.156 - 2TET H33 83 1.417 2.546 -0.153 - 2TET H34 84 1.459 2.270 -0.072 - 2TET H35 85 1.466 2.375 0.068 - 2TET H36 86 1.600 2.271 0.031 - 2TET H37 87 2.100 2.720 0.514 - 2TET H38 88 1.964 2.714 0.725 - 3TET C45 89 1.522 2.525 -0.324 - 3TET O5 90 1.636 2.496 -0.363 - 3TET C46 91 1.414 2.575 -0.407 - 3TET C47 92 1.278 2.563 -0.365 - 3TET C48 93 1.174 2.605 -0.436 - 3TET C49 94 1.190 2.650 -0.565 - 3TET C50 95 1.075 2.682 -0.654 - 3TET C51 96 1.059 2.800 -0.738 - 3TET C52 97 0.937 2.817 -0.803 - 3TET C53 98 0.836 2.723 -0.791 - 3TET O6 99 0.716 2.753 -0.854 - 3TET C54 100 0.625 2.644 -0.885 - 3TET C55 101 0.853 2.608 -0.716 - 3TET C56 102 0.975 2.588 -0.656 - 3TET C57 103 1.165 2.904 -0.743 - 3TET C58 104 1.203 2.956 -0.871 - 3TET C59 105 1.302 3.055 -0.878 - 3TET C60 106 1.366 3.100 -0.758 - 3TET C61 107 1.326 3.048 -0.630 - 3TET C62 108 1.229 2.952 -0.629 - 3TET C63 109 1.388 3.096 -0.499 - 3TET N3 110 1.365 3.242 -0.489 - 3TET C64 111 1.539 3.072 -0.501 - 3TET C65 112 1.323 2.657 -0.613 - 3TET C66 113 1.435 2.622 -0.534 - 3TET H39 114 1.252 2.510 -0.274 - 3TET H40 115 1.074 2.612 -0.394 - 3TET H41 116 0.915 2.908 -0.860 - 3TET H42 117 0.574 2.619 -0.792 - 3TET H43 118 0.680 2.557 -0.921 - 3TET H44 119 0.550 2.676 -0.959 - 3TET H45 120 0.778 2.533 -0.698 - 3TET H46 121 0.999 2.494 -0.609 - 3TET H47 122 1.155 2.919 -0.960 - 3TET H48 123 1.332 3.096 -0.974 - 3TET H49 124 1.442 3.177 -0.756 - 3TET H50 125 1.190 2.917 -0.533 - 3TET H51 126 1.348 3.041 -0.414 - 3TET H52 127 1.382 3.297 -0.573 - 3TET H53 128 1.589 3.113 -0.412 - 3TET H54 129 1.589 3.106 -0.591 - 3TET H55 130 1.557 2.964 -0.514 - 3TET H56 131 1.344 2.693 -0.714 - 3TET H57 132 1.533 2.626 -0.581 - 4TET C67 133 1.349 3.309 -0.365 - 4TET O7 134 1.339 3.244 -0.263 - 4TET C68 135 1.344 3.453 -0.366 - 4TET C69 136 1.361 3.524 -0.256 - 4TET C70 137 1.361 3.665 -0.245 - 4TET C71 138 1.330 3.738 -0.361 - 4TET C72 139 1.310 3.886 -0.350 - 4TET C73 140 1.358 3.977 -0.451 - 4TET C74 141 1.340 4.113 -0.427 - 4TET C75 142 1.260 4.161 -0.320 - 4TET O8 143 1.232 4.293 -0.324 - 4TET C76 144 1.176 4.351 -0.206 - 4TET C77 145 1.226 4.070 -0.223 - 4TET C78 146 1.252 3.938 -0.234 - 4TET C79 147 1.433 3.935 -0.573 - 4TET C80 148 1.412 4.015 -0.693 - 4TET C81 149 1.488 3.993 -0.804 - 4TET C82 150 1.584 3.892 -0.800 - 4TET C83 151 1.614 3.819 -0.686 - 4TET C84 152 1.533 3.844 -0.575 - 4TET C85 153 1.707 3.702 -0.691 - 4TET N4 154 1.641 3.577 -0.651 - 4TET C86 155 1.822 3.726 -0.595 - 4TET C87 156 1.298 3.667 -0.479 - 4TET C88 157 1.313 3.527 -0.484 - 4TET H58 158 1.397 3.462 -0.173 - 4TET H59 159 1.389 3.707 -0.148 - 4TET H60 160 1.387 4.189 -0.488 - 4TET H61 161 1.243 4.349 -0.119 - 4TET H62 162 1.079 4.306 -0.182 - 4TET H63 163 1.160 4.457 -0.233 - 4TET H64 164 1.178 4.103 -0.131 - 4TET H65 165 1.225 3.875 -0.149 - 4TET H66 166 1.335 4.089 -0.685 - 4TET H67 167 1.476 4.054 -0.892 - 4TET H68 168 1.642 3.875 -0.890 - 4TET H69 169 1.540 3.781 -0.486 - 4TET H70 170 1.749 3.690 -0.791 - 4TET H71 171 1.614 3.573 -0.553 - 4TET H72 172 1.842 3.834 -0.598 - 4TET H73 173 1.908 3.663 -0.615 - 4TET H74 174 1.787 3.701 -0.494 - 4TET H75 175 1.266 3.722 -0.568 - 4TET H76 176 1.286 3.476 -0.576 - 5CAP C89 177 2.032 3.056 0.575 - 5CAP O9 178 1.915 2.973 0.558 - 5CAP H77 179 2.010 3.154 0.530 - 5CAP H78 180 2.112 3.018 0.511 - 5CAP H79 181 2.068 3.056 0.678 - 6CAP C90 182 1.349 3.599 -0.924 - 6CAP C91 183 1.466 3.516 -0.964 - 6CAP C92 184 1.511 3.565 -1.104 - 6CAP C93 185 1.421 3.375 -0.980 - 6CAP O10 186 1.576 3.539 -0.870 - 6CAP C94 187 1.564 3.509 -0.742 - 6CAP O11 188 1.485 3.429 -0.695 - 6CAP H80 189 1.277 3.586 -1.005 - 6CAP H81 190 1.371 3.706 -0.909 - 6CAP H82 191 1.322 3.559 -0.827 - 6CAP H83 192 1.595 3.509 -1.144 - 6CAP H84 193 1.538 3.671 -1.098 - 6CAP H85 194 1.431 3.549 -1.177 - 6CAP H86 195 1.379 3.332 -0.889 - 6CAP H87 196 1.345 3.372 -1.059 - 6CAP H88 197 1.497 3.304 -1.015 - 4.33638 4.33638 4.33638 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 25200.0 - 197 - 1TET C1 1 1.689 2.480 0.271 - 1TET O1 2 1.739 2.468 0.160 - 1TET C2 3 1.583 2.582 0.273 - 1TET C3 4 1.495 2.593 0.382 - 1TET C4 5 1.379 2.684 0.368 - 1TET C5 6 1.355 2.757 0.255 - 1TET C6 7 1.233 2.834 0.242 - 1TET C7 8 1.227 2.973 0.228 - 1TET C8 9 1.097 3.038 0.205 - 1TET C9 10 0.979 2.961 0.198 - 1TET O2 11 0.856 3.016 0.181 - 1TET C10 12 0.778 2.967 0.070 - 1TET C11 13 0.994 2.820 0.198 - 1TET C12 14 1.116 2.761 0.217 - 1TET C13 15 1.343 3.063 0.246 - 1TET C14 16 1.365 3.158 0.148 - 1TET C15 17 1.455 3.257 0.183 - 1TET C16 18 1.533 3.259 0.298 - 1TET C17 19 1.511 3.162 0.394 - 1TET C18 20 1.420 3.063 0.365 - 1TET C19 21 1.595 3.164 0.518 - 1TET N1 22 1.689 3.047 0.514 - 1TET C20 23 1.517 3.161 0.644 - 1TET C21 24 1.450 2.749 0.147 - 1TET C22 25 1.562 2.666 0.159 - 1TET H1 26 1.512 2.554 0.482 - 1TET H2 27 1.314 2.688 0.455 - 1TET H3 28 1.092 3.146 0.190 - 1TET H4 29 0.835 2.951 -0.022 - 1TET H5 30 0.693 3.034 0.059 - 1TET H6 31 0.724 2.874 0.091 - 1TET H7 32 0.906 2.759 0.190 - 1TET H8 33 1.124 2.654 0.208 - 1TET H9 34 1.302 3.155 0.060 - 1TET H10 35 1.475 3.335 0.111 - 1TET H11 36 1.607 3.336 0.314 - 1TET H12 37 1.396 2.985 0.437 - 1TET H13 38 1.657 3.254 0.516 - 1TET H14 39 1.647 2.954 0.517 - 1TET H15 40 1.453 3.073 0.643 - 1TET H16 41 1.454 3.250 0.655 - 1TET H17 42 1.586 3.154 0.728 - 1TET H18 43 1.424 2.809 0.061 - 1TET H19 44 1.632 2.661 0.075 - 2TET C23 45 1.819 3.058 0.464 - 2TET O3 46 1.875 3.166 0.466 - 2TET C24 47 1.907 2.935 0.449 - 2TET C25 48 1.859 2.818 0.403 - 2TET C26 49 1.945 2.712 0.373 - 2TET C27 50 2.080 2.718 0.406 - 2TET C28 51 2.173 2.609 0.373 - 2TET C29 52 2.174 2.554 0.240 - 2TET C30 53 2.256 2.444 0.206 - 2TET C31 54 2.345 2.397 0.302 - 2TET O4 55 2.433 2.291 0.281 - 2TET C32 56 2.456 2.245 0.149 - 2TET C33 57 2.349 2.453 0.434 - 2TET C34 58 2.267 2.562 0.461 - 2TET C35 59 2.087 2.605 0.125 - 2TET C36 60 2.097 2.745 0.097 - 2TET C37 61 2.043 2.799 -0.022 - 2TET C38 62 1.981 2.711 -0.115 - 2TET C39 63 1.975 2.571 -0.090 - 2TET C40 64 2.026 2.520 0.033 - 2TET C41 65 1.914 2.482 -0.188 - 2TET N2 66 1.766 2.494 -0.181 - 2TET C42 67 1.952 2.332 -0.181 - 2TET C43 68 2.126 2.831 0.465 - 2TET C44 69 2.037 2.939 0.491 - 2TET H20 70 1.757 2.789 0.374 - 2TET H21 71 1.903 2.626 0.319 - 2TET H22 72 2.250 2.407 0.105 - 2TET H23 73 2.518 2.312 0.088 - 2TET H24 74 2.371 2.229 0.083 - 2TET H25 75 2.501 2.146 0.157 - 2TET H26 76 2.421 2.404 0.499 - 2TET H27 77 2.270 2.604 0.561 - 2TET H28 78 2.144 2.816 0.164 - 2TET H29 79 2.051 2.905 -0.040 - 2TET H30 80 1.944 2.760 -0.205 - 2TET H31 81 2.032 2.415 0.054 - 2TET H32 82 1.949 2.514 -0.286 - 2TET H33 83 1.732 2.527 -0.091 - 2TET H34 84 1.888 2.274 -0.250 - 2TET H35 85 1.944 2.279 -0.085 - 2TET H36 86 2.057 2.317 -0.207 - 2TET H37 87 2.233 2.844 0.481 - 2TET H38 88 2.069 3.032 0.539 - 3TET C45 89 1.669 2.466 -0.278 - 3TET O5 90 1.710 2.449 -0.388 - 3TET C46 91 1.534 2.505 -0.254 - 3TET C47 92 1.482 2.510 -0.121 - 3TET C48 93 1.354 2.557 -0.098 - 3TET C49 94 1.264 2.589 -0.205 - 3TET C50 95 1.124 2.618 -0.174 - 3TET C51 96 1.041 2.715 -0.248 - 3TET C52 97 0.906 2.728 -0.220 - 3TET C53 98 0.846 2.650 -0.114 - 3TET O6 99 0.714 2.655 -0.080 - 3TET C54 100 0.628 2.674 -0.192 - 3TET C55 101 0.921 2.558 -0.053 - 3TET C56 102 1.057 2.543 -0.079 - 3TET C57 103 1.094 2.814 -0.346 - 3TET C58 104 1.028 2.825 -0.468 - 3TET C59 105 1.067 2.923 -0.555 - 3TET C60 106 1.180 3.004 -0.527 - 3TET C61 107 1.257 2.988 -0.405 - 3TET C62 108 1.203 2.894 -0.314 - 3TET C63 109 1.389 3.061 -0.378 - 3TET N3 110 1.376 3.205 -0.382 - 3TET C64 111 1.497 3.013 -0.472 - 3TET C65 112 1.318 2.592 -0.334 - 3TET C66 113 1.445 2.547 -0.356 - 3TET H39 114 1.541 2.466 -0.042 - 3TET H40 115 1.312 2.550 0.002 - 3TET H41 116 0.849 2.804 -0.272 - 3TET H42 117 0.627 2.778 -0.226 - 3TET H43 118 0.523 2.660 -0.164 - 3TET H44 119 0.639 2.607 -0.277 - 3TET H45 120 0.874 2.495 0.022 - 3TET H46 121 1.103 2.467 -0.016 - 3TET H47 122 0.935 2.775 -0.489 - 3TET H48 123 1.017 2.933 -0.651 - 3TET H49 124 1.208 3.073 -0.606 - 3TET H50 125 1.265 2.879 -0.226 - 3TET H51 126 1.426 3.028 -0.281 - 3TET H52 127 1.353 3.245 -0.473 - 3TET H53 128 1.591 3.051 -0.430 - 3TET H54 129 1.474 3.058 -0.569 - 3TET H55 130 1.505 2.905 -0.486 - 3TET H56 131 1.257 2.622 -0.419 - 3TET H57 132 1.482 2.546 -0.459 - 4TET C67 133 1.416 3.296 -0.285 - 4TET O7 134 1.481 3.249 -0.191 - 4TET C68 135 1.354 3.431 -0.285 - 4TET C69 136 1.415 3.527 -0.202 - 4TET C70 137 1.365 3.655 -0.197 - 4TET C71 138 1.257 3.694 -0.276 - 4TET C72 139 1.209 3.832 -0.268 - 4TET C73 140 1.189 3.921 -0.381 - 4TET C74 141 1.145 4.055 -0.350 - 4TET C75 142 1.118 4.100 -0.221 - 4TET O8 143 1.079 4.230 -0.202 - 4TET C76 144 0.991 4.245 -0.088 - 4TET C77 145 1.132 4.003 -0.119 - 4TET C78 146 1.179 3.878 -0.140 - 4TET C79 147 1.214 3.881 -0.524 - 4TET C80 148 1.139 3.945 -0.623 - 4TET C81 149 1.160 3.926 -0.756 - 4TET C82 150 1.250 3.827 -0.792 - 4TET C83 151 1.333 3.762 -0.694 - 4TET C84 152 1.315 3.793 -0.559 - 4TET C85 153 1.439 3.668 -0.737 - 4TET N4 154 1.420 3.546 -0.660 - 4TET C86 155 1.577 3.717 -0.717 - 4TET C87 156 1.192 3.601 -0.356 - 4TET C88 157 1.245 3.469 -0.361 - 4TET H58 158 1.505 3.508 -0.143 - 4TET H59 159 1.409 3.732 -0.136 - 4TET H60 160 1.125 4.127 -0.429 - 4TET H61 161 0.925 4.157 -0.083 - 4TET H62 162 0.932 4.334 -0.111 - 4TET H63 163 1.039 4.262 0.008 - 4TET H64 164 1.127 4.037 -0.015 - 4TET H65 165 1.194 3.806 -0.061 - 4TET H66 166 1.055 4.001 -0.584 - 4TET H67 167 1.106 3.979 -0.833 - 4TET H68 168 1.260 3.806 -0.899 - 4TET H69 169 1.380 3.746 -0.486 - 4TET H70 170 1.423 3.653 -0.844 - 4TET H71 171 1.383 3.546 -0.565 - 4TET H72 172 1.592 3.735 -0.611 - 4TET H73 173 1.592 3.811 -0.770 - 4TET H74 174 1.649 3.640 -0.749 - 4TET H75 175 1.099 3.616 -0.409 - 4TET H76 176 1.189 3.394 -0.417 - 5CAP C89 177 1.830 2.318 0.364 - 5CAP O9 178 1.722 2.410 0.384 - 5CAP H77 179 1.923 2.371 0.347 - 5CAP H78 180 1.827 2.247 0.281 - 5CAP H79 181 1.855 2.253 0.449 - 6CAP C90 182 1.460 3.324 -1.067 - 6CAP C91 183 1.414 3.292 -0.926 - 6CAP C92 184 1.492 3.168 -0.871 - 6CAP C93 185 1.261 3.276 -0.936 - 6CAP O10 186 1.450 3.409 -0.849 - 6CAP C94 187 1.408 3.426 -0.719 - 6CAP O11 188 1.361 3.337 -0.647 - 6CAP H80 189 1.434 3.242 -1.133 - 6CAP H81 190 1.569 3.334 -1.071 - 6CAP H82 191 1.410 3.412 -1.113 - 6CAP H83 192 1.437 3.111 -0.796 - 6CAP H84 193 1.587 3.194 -0.824 - 6CAP H85 194 1.515 3.101 -0.955 - 6CAP H86 195 1.214 3.373 -0.957 - 6CAP H87 196 1.231 3.206 -1.015 - 6CAP H88 197 1.215 3.237 -0.845 - 4.33727 4.33727 4.33727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 25800.0 - 197 - 1TET C1 1 1.983 2.880 0.666 - 1TET O1 2 2.021 2.863 0.780 - 1TET C2 3 1.837 2.879 0.643 - 1TET C3 4 1.779 2.866 0.512 - 1TET C4 5 1.645 2.880 0.492 - 1TET C5 6 1.556 2.909 0.601 - 1TET C6 7 1.415 2.929 0.577 - 1TET C7 8 1.312 2.893 0.668 - 1TET C8 9 1.181 2.929 0.637 - 1TET C9 10 1.144 3.007 0.526 - 1TET O2 11 1.013 3.051 0.520 - 1TET C10 12 0.991 3.169 0.441 - 1TET C11 13 1.245 3.050 0.441 - 1TET C12 14 1.374 3.012 0.468 - 1TET C13 15 1.327 2.800 0.779 - 1TET C14 16 1.286 2.831 0.905 - 1TET C15 17 1.304 2.748 1.013 - 1TET C16 18 1.374 2.627 1.004 - 1TET C17 19 1.417 2.585 0.875 - 1TET C18 20 1.395 2.676 0.764 - 1TET C19 21 1.483 2.450 0.857 - 1TET N1 22 1.576 2.450 0.744 - 1TET C20 23 1.372 2.349 0.836 - 1TET C21 24 1.611 2.925 0.733 - 1TET C22 25 1.748 2.901 0.755 - 1TET H1 26 1.846 2.852 0.427 - 1TET H2 27 1.617 2.879 0.387 - 1TET H3 28 1.098 2.911 0.704 - 1TET H4 29 1.008 3.150 0.335 - 1TET H5 30 1.067 3.242 0.471 - 1TET H6 31 0.890 3.210 0.456 - 1TET H7 32 1.232 3.113 0.355 - 1TET H8 33 1.456 3.052 0.408 - 1TET H9 34 1.232 2.926 0.916 - 1TET H10 35 1.262 2.777 1.108 - 1TET H11 36 1.383 2.557 1.087 - 1TET H12 37 1.427 2.648 0.664 - 1TET H13 38 1.535 2.425 0.950 - 1TET H14 39 1.564 2.379 0.674 - 1TET H15 40 1.304 2.385 0.757 - 1TET H16 41 1.311 2.337 0.925 - 1TET H17 42 1.414 2.251 0.811 - 1TET H18 43 1.540 2.943 0.814 - 1TET H19 44 1.778 2.903 0.860 - 2TET C23 45 1.701 2.521 0.750 - 2TET O3 46 1.727 2.587 0.850 - 2TET C24 47 1.790 2.503 0.637 - 2TET C25 48 1.745 2.438 0.520 - 2TET C26 49 1.838 2.421 0.409 - 2TET C27 50 1.964 2.486 0.414 - 2TET C28 51 2.053 2.474 0.295 - 2TET C29 52 2.006 2.484 0.155 - 2TET C30 53 2.096 2.453 0.052 - 2TET C31 54 2.232 2.429 0.079 - 2TET O4 55 2.330 2.394 -0.016 - 2TET C32 56 2.306 2.368 -0.150 - 2TET C33 57 2.276 2.431 0.210 - 2TET C34 58 2.186 2.448 0.314 - 2TET C35 59 1.865 2.519 0.111 - 2TET C36 60 1.809 2.640 0.153 - 2TET C37 61 1.682 2.683 0.104 - 2TET C38 62 1.611 2.596 0.025 - 2TET C39 63 1.670 2.474 -0.018 - 2TET C40 64 1.798 2.439 0.028 - 2TET C41 65 1.589 2.382 -0.101 - 2TET N2 66 1.525 2.456 -0.204 - 2TET C42 67 1.480 2.318 -0.006 - 2TET C43 68 2.005 2.549 0.530 - 2TET C44 69 1.919 2.558 0.641 - 2TET H20 70 1.648 2.389 0.505 - 2TET H21 71 1.811 2.353 0.329 - 2TET H22 72 2.060 2.450 -0.050 - 2TET H23 73 2.394 2.326 -0.202 - 2TET H24 74 2.275 2.462 -0.196 - 2TET H25 75 2.229 2.293 -0.166 - 2TET H26 76 2.382 2.410 0.225 - 2TET H27 77 2.232 2.450 0.413 - 2TET H28 78 1.864 2.708 0.217 - 2TET H29 79 1.642 2.776 0.143 - 2TET H30 80 1.512 2.626 -0.004 - 2TET H31 81 1.841 2.344 -0.002 - 2TET H32 82 1.657 2.304 -0.137 - 2TET H33 83 1.434 2.498 -0.182 - 2TET H34 84 1.422 2.245 -0.063 - 2TET H35 85 1.419 2.396 0.040 - 2TET H36 86 1.529 2.260 0.072 - 2TET H37 87 2.096 2.610 0.534 - 2TET H38 88 1.958 2.612 0.726 - 3TET C45 89 1.571 2.470 -0.335 - 3TET O5 90 1.683 2.418 -0.356 - 3TET C46 91 1.481 2.530 -0.439 - 3TET C47 92 1.347 2.526 -0.428 - 3TET C48 93 1.270 2.574 -0.530 - 3TET C49 94 1.323 2.627 -0.650 - 3TET C50 95 1.235 2.670 -0.759 - 3TET C51 96 1.235 2.798 -0.824 - 3TET C52 97 1.147 2.823 -0.933 - 3TET C53 98 1.050 2.732 -0.971 - 3TET O6 99 0.955 2.778 -1.059 - 3TET C54 100 0.821 2.776 -1.009 - 3TET C55 101 1.045 2.613 -0.897 - 3TET C56 102 1.132 2.577 -0.797 - 3TET C57 103 1.327 2.907 -0.783 - 3TET C58 104 1.404 2.972 -0.880 - 3TET C59 105 1.484 3.083 -0.850 - 3TET C60 106 1.497 3.120 -0.713 - 3TET C61 107 1.417 3.064 -0.611 - 3TET C62 108 1.336 2.951 -0.648 - 3TET C63 109 1.422 3.122 -0.474 - 3TET N3 110 1.392 3.267 -0.459 - 3TET C64 111 1.559 3.107 -0.416 - 3TET C65 112 1.462 2.628 -0.659 - 3TET C66 113 1.539 2.578 -0.554 - 3TET H39 114 1.289 2.493 -0.342 - 3TET H40 115 1.162 2.582 -0.523 - 3TET H41 116 1.147 2.914 -0.992 - 3TET H42 117 0.749 2.779 -1.091 - 3TET H43 118 0.810 2.867 -0.949 - 3TET H44 119 0.799 2.692 -0.943 - 3TET H45 120 0.966 2.541 -0.915 - 3TET H46 121 1.128 2.478 -0.753 - 3TET H47 122 1.406 2.945 -0.985 - 3TET H48 123 1.534 3.144 -0.925 - 3TET H49 124 1.549 3.210 -0.685 - 3TET H50 125 1.272 2.898 -0.576 - 3TET H51 126 1.345 3.072 -0.414 - 3TET H52 127 1.403 3.331 -0.539 - 3TET H53 128 1.569 3.140 -0.313 - 3TET H54 129 1.632 3.159 -0.478 - 3TET H55 130 1.584 3.001 -0.429 - 3TET H56 131 1.507 2.667 -0.749 - 3TET H57 132 1.647 2.583 -0.566 - 4TET C67 133 1.333 3.319 -0.348 - 4TET O7 134 1.332 3.254 -0.242 - 4TET C68 135 1.252 3.446 -0.359 - 4TET C69 136 1.216 3.517 -0.243 - 4TET C70 137 1.147 3.636 -0.252 - 4TET C71 138 1.098 3.681 -0.374 - 4TET C72 139 1.031 3.812 -0.376 - 4TET C73 140 1.053 3.917 -0.467 - 4TET C74 141 0.977 4.035 -0.464 - 4TET C75 142 0.892 4.058 -0.353 - 4TET O8 143 0.830 4.178 -0.327 - 4TET C76 144 0.899 4.299 -0.369 - 4TET C77 145 0.873 3.961 -0.260 - 4TET C78 146 0.945 3.841 -0.274 - 4TET C79 147 1.155 3.906 -0.574 - 4TET C80 148 1.128 3.935 -0.713 - 4TET C81 149 1.233 3.915 -0.807 - 4TET C82 150 1.362 3.879 -0.769 - 4TET C83 151 1.384 3.857 -0.631 - 4TET C84 152 1.282 3.874 -0.538 - 4TET C85 153 1.530 3.819 -0.589 - 4TET N4 154 1.533 3.676 -0.570 - 4TET C86 155 1.573 3.886 -0.455 - 4TET C87 156 1.137 3.613 -0.486 - 4TET C88 157 1.202 3.490 -0.479 - 4TET H58 158 1.245 3.473 -0.149 - 4TET H59 159 1.118 3.680 -0.157 - 4TET H60 160 0.990 4.108 -0.544 - 4TET H61 161 0.999 4.310 -0.327 - 4TET H62 162 0.834 4.375 -0.324 - 4TET H63 163 0.905 4.313 -0.477 - 4TET H64 164 0.802 3.975 -0.179 - 4TET H65 165 0.938 3.772 -0.191 - 4TET H66 166 1.027 3.961 -0.742 - 4TET H67 167 1.215 3.924 -0.913 - 4TET H68 168 1.444 3.866 -0.839 - 4TET H69 169 1.307 3.850 -0.435 - 4TET H70 170 1.606 3.849 -0.662 - 4TET H71 171 1.504 3.642 -0.478 - 4TET H72 172 1.499 3.868 -0.375 - 4TET H73 173 1.566 3.993 -0.476 - 4TET H74 174 1.674 3.859 -0.424 - 4TET H75 175 1.092 3.637 -0.583 - 4TET H76 176 1.217 3.429 -0.568 - 5CAP C89 177 2.204 2.857 0.577 - 5CAP O9 178 2.066 2.885 0.561 - 5CAP H77 179 2.255 2.949 0.607 - 5CAP H78 180 2.244 2.824 0.481 - 5CAP H79 181 2.224 2.774 0.645 - 6CAP C90 182 1.372 3.476 -0.908 - 6CAP C91 183 1.510 3.545 -0.911 - 6CAP C92 184 1.515 3.630 -1.042 - 6CAP C93 185 1.628 3.442 -0.923 - 6CAP O10 186 1.526 3.629 -0.799 - 6CAP C94 187 1.521 3.584 -0.670 - 6CAP O11 188 1.497 3.475 -0.633 - 6CAP H80 189 1.362 3.413 -0.820 - 6CAP H81 190 1.367 3.407 -0.993 - 6CAP H82 191 1.293 3.550 -0.919 - 6CAP H83 192 1.442 3.711 -1.037 - 6CAP H84 193 1.498 3.569 -1.131 - 6CAP H85 194 1.613 3.677 -1.050 - 6CAP H86 195 1.610 3.383 -1.013 - 6CAP H87 196 1.720 3.500 -0.932 - 6CAP H88 197 1.632 3.372 -0.839 - 4.32569 4.32569 4.32569 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26000.0 - 197 - 1TET C1 1 1.383 2.637 1.385 - 1TET O1 2 1.490 2.699 1.382 - 1TET C2 3 1.292 2.658 1.276 - 1TET C3 4 1.289 2.767 1.186 - 1TET C4 5 1.187 2.789 1.099 - 1TET C5 6 1.079 2.701 1.081 - 1TET C6 7 0.973 2.720 0.976 - 1TET C7 8 0.997 2.734 0.833 - 1TET C8 9 0.886 2.739 0.744 - 1TET C9 10 0.757 2.753 0.798 - 1TET O2 11 0.645 2.784 0.725 - 1TET C10 12 0.659 2.748 0.586 - 1TET C11 13 0.742 2.751 0.940 - 1TET C12 14 0.845 2.719 1.022 - 1TET C13 15 1.129 2.730 0.775 - 1TET C14 16 1.218 2.622 0.805 - 1TET C15 17 1.343 2.632 0.751 - 1TET C16 18 1.385 2.733 0.664 - 1TET C17 19 1.296 2.832 0.634 - 1TET C18 20 1.166 2.827 0.689 - 1TET C19 21 1.333 2.952 0.541 - 1TET N1 22 1.460 2.928 0.475 - 1TET C20 23 1.366 3.069 0.631 - 1TET C21 24 1.080 2.587 1.166 - 1TET C22 25 1.185 2.567 1.263 - 1TET H1 26 1.374 2.834 1.183 - 1TET H2 27 1.193 2.880 1.041 - 1TET H3 28 0.911 2.749 0.638 - 1TET H4 29 0.672 2.642 0.566 - 1TET H5 30 0.742 2.801 0.537 - 1TET H6 31 0.566 2.773 0.534 - 1TET H7 32 0.644 2.774 0.983 - 1TET H8 33 0.826 2.718 1.128 - 1TET H9 34 1.187 2.545 0.875 - 1TET H10 35 1.416 2.556 0.775 - 1TET H11 36 1.490 2.730 0.638 - 1TET H12 37 1.102 2.908 0.654 - 1TET H13 38 1.252 2.982 0.473 - 1TET H14 39 1.537 2.917 0.540 - 1TET H15 40 1.364 3.168 0.585 - 1TET H16 41 1.465 3.070 0.678 - 1TET H17 42 1.285 3.074 0.705 - 1TET H18 43 1.007 2.508 1.156 - 1TET H19 44 1.178 2.483 1.331 - 2TET C23 45 1.470 2.877 0.346 - 2TET O3 46 1.365 2.873 0.283 - 2TET C24 47 1.600 2.840 0.286 - 2TET C25 48 1.609 2.845 0.145 - 2TET C26 49 1.724 2.837 0.072 - 2TET C27 50 1.848 2.814 0.139 - 2TET C28 51 1.972 2.794 0.069 - 2TET C29 52 2.028 2.868 -0.038 - 2TET C30 53 2.146 2.829 -0.101 - 2TET C31 54 2.214 2.713 -0.060 - 2TET O4 55 2.322 2.650 -0.124 - 2TET C32 56 2.410 2.726 -0.205 - 2TET C33 57 2.156 2.637 0.039 - 2TET C34 58 2.036 2.671 0.101 - 2TET C35 59 1.974 2.997 -0.087 - 2TET C36 60 1.953 3.108 -0.006 - 2TET C37 61 1.912 3.232 -0.055 - 2TET C38 62 1.883 3.237 -0.194 - 2TET C39 63 1.903 3.131 -0.278 - 2TET C40 64 1.959 3.016 -0.227 - 2TET C41 65 1.873 3.146 -0.422 - 2TET N2 66 1.771 3.057 -0.460 - 2TET C42 67 1.993 3.127 -0.506 - 2TET C43 68 1.846 2.805 0.284 - 2TET C44 69 1.720 2.812 0.354 - 2TET H20 70 1.518 2.865 0.089 - 2TET H21 71 1.725 2.848 -0.035 - 2TET H22 72 2.194 2.891 -0.176 - 2TET H23 73 2.348 2.780 -0.278 - 2TET H24 74 2.488 2.664 -0.251 - 2TET H25 75 2.465 2.794 -0.141 - 2TET H26 76 2.208 2.547 0.073 - 2TET H27 77 1.998 2.611 0.183 - 2TET H28 78 1.988 3.107 0.098 - 2TET H29 79 1.899 3.324 0.003 - 2TET H30 80 1.844 3.324 -0.244 - 2TET H31 81 1.986 2.942 -0.302 - 2TET H32 82 1.843 3.251 -0.434 - 2TET H33 83 1.746 2.977 -0.403 - 2TET H34 84 2.035 3.025 -0.506 - 2TET H35 85 2.083 3.180 -0.478 - 2TET H36 86 1.965 3.152 -0.609 - 2TET H37 87 1.928 2.779 0.348 - 2TET H38 88 1.721 2.810 0.463 - 3TET C45 89 1.681 3.084 -0.564 - 3TET O5 90 1.694 3.189 -0.627 - 3TET C46 91 1.566 2.996 -0.588 - 3TET C47 92 1.504 2.936 -0.476 - 3TET C48 93 1.404 2.842 -0.496 - 3TET C49 94 1.348 2.816 -0.617 - 3TET C50 95 1.252 2.708 -0.638 - 3TET C51 96 1.141 2.707 -0.728 - 3TET C52 97 1.062 2.591 -0.739 - 3TET C53 98 1.081 2.482 -0.660 - 3TET O6 99 0.992 2.379 -0.672 - 3TET C54 100 0.989 2.278 -0.565 - 3TET C55 101 1.187 2.477 -0.570 - 3TET C56 102 1.270 2.588 -0.561 - 3TET C57 103 1.112 2.816 -0.814 - 3TET C58 104 1.111 2.809 -0.949 - 3TET C59 105 1.090 2.921 -1.032 - 3TET C60 106 1.063 3.040 -0.978 - 3TET C61 107 1.055 3.055 -0.839 - 3TET C62 108 1.089 2.946 -0.758 - 3TET C63 109 1.028 3.189 -0.780 - 3TET N3 110 1.138 3.223 -0.686 - 3TET C64 111 0.897 3.182 -0.705 - 3TET C65 112 1.395 2.888 -0.724 - 3TET C66 113 1.500 2.980 -0.711 - 3TET H39 114 1.541 2.941 -0.374 - 3TET H40 115 1.371 2.790 -0.406 - 3TET H41 116 0.980 2.587 -0.809 - 3TET H42 117 0.988 2.326 -0.467 - 3TET H43 118 1.076 2.213 -0.560 - 3TET H44 119 0.898 2.217 -0.571 - 3TET H45 120 1.213 2.382 -0.524 - 3TET H46 121 1.356 2.584 -0.495 - 3TET H47 122 1.128 2.713 -0.999 - 3TET H48 123 1.096 2.909 -1.140 - 3TET H49 124 1.051 3.126 -1.044 - 3TET H50 125 1.092 2.966 -0.651 - 3TET H51 126 1.018 3.267 -0.856 - 3TET H52 127 1.210 3.157 -0.661 - 3TET H53 128 0.893 3.095 -0.638 - 3TET H54 129 0.810 3.172 -0.771 - 3TET H55 130 0.885 3.274 -0.648 - 3TET H56 131 1.358 2.880 -0.825 - 3TET H57 132 1.534 3.019 -0.806 - 4TET C67 133 1.164 3.353 -0.658 - 4TET O7 134 1.096 3.450 -0.691 - 4TET C68 135 1.282 3.385 -0.572 - 4TET C69 136 1.364 3.283 -0.521 - 4TET C70 137 1.467 3.310 -0.425 - 4TET C71 138 1.489 3.443 -0.383 - 4TET C72 139 1.598 3.474 -0.285 - 4TET C73 140 1.693 3.570 -0.306 - 4TET C74 141 1.773 3.612 -0.197 - 4TET C75 142 1.761 3.555 -0.072 - 4TET O8 143 1.832 3.601 0.039 - 4TET C76 144 1.765 3.625 0.161 - 4TET C77 145 1.660 3.461 -0.053 - 4TET C78 146 1.585 3.415 -0.158 - 4TET C79 147 1.728 3.623 -0.437 - 4TET C80 148 1.760 3.760 -0.445 - 4TET C81 149 1.809 3.812 -0.561 - 4TET C82 150 1.829 3.736 -0.671 - 4TET C83 151 1.795 3.597 -0.672 - 4TET C84 152 1.738 3.543 -0.552 - 4TET C85 153 1.814 3.510 -0.793 - 4TET N4 154 1.714 3.399 -0.810 - 4TET C86 155 1.948 3.435 -0.775 - 4TET C87 156 1.410 3.540 -0.436 - 4TET C88 157 1.310 3.514 -0.530 - 4TET H58 158 1.348 3.177 -0.542 - 4TET H59 159 1.526 3.235 -0.374 - 4TET H60 160 1.859 3.677 -0.215 - 4TET H61 161 1.767 3.534 0.223 - 4TET H62 162 1.661 3.653 0.150 - 4TET H63 163 1.812 3.710 0.212 - 4TET H64 164 1.645 3.423 0.047 - 4TET H65 165 1.505 3.344 -0.139 - 4TET H66 166 1.742 3.824 -0.358 - 4TET H67 167 1.828 3.915 -0.586 - 4TET H68 168 1.866 3.786 -0.760 - 4TET H69 169 1.704 3.440 -0.544 - 4TET H70 170 1.820 3.577 -0.878 - 4TET H71 171 1.696 3.343 -0.728 - 4TET H72 172 2.034 3.495 -0.748 - 4TET H73 173 1.985 3.394 -0.869 - 4TET H74 174 1.943 3.362 -0.695 - 4TET H75 175 1.423 3.644 -0.406 - 4TET H76 176 1.261 3.606 -0.560 - 5CAP C89 177 1.420 2.534 1.595 - 5CAP O9 178 1.335 2.568 1.495 - 5CAP H77 179 1.498 2.606 1.619 - 5CAP H78 180 1.461 2.434 1.578 - 5CAP H79 181 1.359 2.528 1.686 - 6CAP C90 182 1.382 3.145 -1.016 - 6CAP C91 183 1.440 3.288 -1.022 - 6CAP C92 184 1.331 3.394 -1.002 - 6CAP C93 185 1.490 3.300 -1.168 - 6CAP O10 186 1.542 3.289 -0.925 - 6CAP C94 187 1.620 3.405 -0.910 - 6CAP O11 188 1.616 3.504 -0.985 - 6CAP H80 189 1.335 3.133 -0.919 - 6CAP H81 190 1.464 3.074 -1.027 - 6CAP H82 191 1.312 3.133 -1.100 - 6CAP H83 192 1.311 3.399 -0.894 - 6CAP H84 193 1.238 3.374 -1.056 - 6CAP H85 194 1.373 3.489 -1.035 - 6CAP H86 195 1.547 3.393 -1.177 - 6CAP H87 196 1.570 3.230 -1.195 - 6CAP H88 197 1.402 3.295 -1.232 - 4.33288 4.33288 4.33288 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26800.0 - 197 - 1TET C1 1 1.459 3.050 0.602 - 1TET O1 2 1.388 3.144 0.566 - 1TET C2 3 1.386 2.924 0.601 - 1TET C3 4 1.462 2.800 0.617 - 1TET C4 5 1.399 2.675 0.616 - 1TET C5 6 1.260 2.675 0.611 - 1TET C6 7 1.187 2.550 0.606 - 1TET C7 8 1.197 2.449 0.703 - 1TET C8 9 1.110 2.338 0.702 - 1TET C9 10 1.013 2.323 0.607 - 1TET O2 11 0.934 2.212 0.599 - 1TET C10 12 0.996 2.088 0.634 - 1TET C11 13 1.003 2.420 0.509 - 1TET C12 14 1.085 2.531 0.509 - 1TET C13 15 1.289 2.460 0.818 - 1TET C14 16 1.251 2.531 0.933 - 1TET C15 17 1.333 2.537 1.044 - 1TET C16 18 1.463 2.479 1.042 - 1TET C17 19 1.508 2.407 0.929 - 1TET C18 20 1.415 2.398 0.820 - 1TET C19 21 1.648 2.349 0.912 - 1TET N1 22 1.705 2.400 0.783 - 1TET C20 23 1.646 2.197 0.907 - 1TET C21 24 1.191 2.797 0.600 - 1TET C22 25 1.253 2.920 0.585 - 1TET H1 26 1.570 2.799 0.625 - 1TET H2 27 1.452 2.580 0.616 - 1TET H3 28 1.130 2.265 0.780 - 1TET H4 29 0.927 2.010 0.600 - 1TET H5 30 0.998 2.068 0.741 - 1TET H6 31 1.094 2.074 0.587 - 1TET H7 32 0.918 2.410 0.441 - 1TET H8 33 1.080 2.613 0.439 - 1TET H9 34 1.153 2.577 0.927 - 1TET H10 35 1.307 2.595 1.131 - 1TET H11 36 1.529 2.476 1.128 - 1TET H12 37 1.427 2.333 0.734 - 1TET H13 38 1.713 2.383 0.993 - 1TET H14 39 1.708 2.336 0.704 - 1TET H15 40 1.604 2.153 0.998 - 1TET H16 41 1.746 2.154 0.901 - 1TET H17 42 1.596 2.154 0.820 - 1TET H18 43 1.082 2.799 0.592 - 1TET H19 44 1.198 3.012 0.568 - 2TET C23 45 1.750 2.532 0.766 - 2TET O3 46 1.768 2.604 0.865 - 2TET C24 47 1.776 2.589 0.632 - 2TET C25 48 1.740 2.519 0.510 - 2TET C26 49 1.770 2.575 0.385 - 2TET C27 50 1.844 2.694 0.377 - 2TET C28 51 1.879 2.758 0.248 - 2TET C29 52 1.787 2.771 0.135 - 2TET C30 53 1.826 2.834 0.015 - 2TET C31 54 1.958 2.883 -0.003 - 2TET O4 55 1.993 2.925 -0.130 - 2TET C32 56 2.065 3.050 -0.133 - 2TET C33 57 2.052 2.870 0.102 - 2TET C34 58 2.010 2.818 0.224 - 2TET C35 59 1.643 2.725 0.148 - 2TET C36 60 1.560 2.765 0.254 - 2TET C37 61 1.423 2.740 0.253 - 2TET C38 62 1.364 2.671 0.146 - 2TET C39 63 1.439 2.625 0.040 - 2TET C40 64 1.577 2.652 0.046 - 2TET C41 65 1.374 2.563 -0.079 - 2TET N2 66 1.310 2.662 -0.172 - 2TET C42 67 1.260 2.469 -0.041 - 2TET C43 68 1.881 2.758 0.500 - 2TET C44 69 1.853 2.705 0.624 - 2TET H20 70 1.704 2.418 0.507 - 2TET H21 71 1.744 2.525 0.292 - 2TET H22 72 1.746 2.836 -0.058 - 2TET H23 73 2.075 3.087 -0.235 - 2TET H24 74 2.169 3.031 -0.100 - 2TET H25 75 2.023 3.130 -0.071 - 2TET H26 76 2.156 2.898 0.085 - 2TET H27 77 2.082 2.816 0.305 - 2TET H28 78 1.600 2.817 0.340 - 2TET H29 79 1.367 2.781 0.337 - 2TET H30 80 1.258 2.653 0.164 - 2TET H31 81 1.641 2.617 -0.035 - 2TET H32 82 1.445 2.509 -0.142 - 2TET H33 83 1.263 2.742 -0.129 - 2TET H34 84 1.284 2.399 0.040 - 2TET H35 85 1.235 2.399 -0.121 - 2TET H36 86 1.167 2.520 -0.013 - 2TET H37 87 1.937 2.851 0.493 - 2TET H38 88 1.888 2.759 0.711 - 3TET C45 89 1.303 2.641 -0.310 - 3TET O5 90 1.382 2.553 -0.364 - 3TET C46 91 1.204 2.710 -0.399 - 3TET C47 92 1.083 2.765 -0.351 - 3TET C48 93 0.983 2.825 -0.426 - 3TET C49 94 1.005 2.840 -0.568 - 3TET C50 95 0.906 2.906 -0.655 - 3TET C51 96 0.940 3.000 -0.751 - 3TET C52 97 0.838 3.068 -0.820 - 3TET C53 98 0.703 3.032 -0.799 - 3TET O6 99 0.609 3.106 -0.876 - 3TET C54 100 0.480 3.045 -0.890 - 3TET C55 101 0.670 2.937 -0.708 - 3TET C56 102 0.773 2.882 -0.637 - 3TET C57 103 1.073 3.054 -0.766 - 3TET C58 104 1.133 3.060 -0.886 - 3TET C59 105 1.269 3.108 -0.894 - 3TET C60 106 1.336 3.150 -0.781 - 3TET C61 107 1.274 3.148 -0.649 - 3TET C62 108 1.136 3.103 -0.653 - 3TET C63 109 1.336 3.189 -0.519 - 3TET N3 110 1.415 3.314 -0.522 - 3TET C64 111 1.422 3.074 -0.471 - 3TET C65 112 1.122 2.781 -0.617 - 3TET C66 113 1.216 2.722 -0.534 - 3TET H39 114 1.058 2.758 -0.246 - 3TET H40 115 0.899 2.872 -0.374 - 3TET H41 116 0.861 3.143 -0.895 - 3TET H42 117 0.480 2.939 -0.916 - 3TET H43 118 0.432 3.091 -0.978 - 3TET H44 119 0.421 3.050 -0.797 - 3TET H45 120 0.571 2.898 -0.687 - 3TET H46 121 0.744 2.821 -0.552 - 3TET H47 122 1.080 3.025 -0.974 - 3TET H48 123 1.311 3.114 -0.994 - 3TET H49 124 1.441 3.174 -0.793 - 3TET H50 125 1.074 3.103 -0.563 - 3TET H51 126 1.261 3.205 -0.442 - 3TET H52 127 1.471 3.324 -0.606 - 3TET H53 128 1.500 3.058 -0.546 - 3TET H54 129 1.360 2.985 -0.459 - 3TET H55 130 1.473 3.089 -0.374 - 3TET H56 131 1.151 2.778 -0.721 - 3TET H57 132 1.312 2.687 -0.572 - 4TET C67 133 1.411 3.415 -0.426 - 4TET O7 134 1.380 3.393 -0.310 - 4TET C68 135 1.452 3.552 -0.464 - 4TET C69 136 1.478 3.654 -0.368 - 4TET C70 137 1.506 3.788 -0.402 - 4TET C71 138 1.515 3.818 -0.541 - 4TET C72 139 1.556 3.954 -0.582 - 4TET C73 140 1.643 4.000 -0.679 - 4TET C74 141 1.659 4.140 -0.708 - 4TET C75 142 1.588 4.236 -0.635 - 4TET O8 143 1.630 4.363 -0.652 - 4TET C76 144 1.524 4.458 -0.649 - 4TET C77 145 1.493 4.190 -0.544 - 4TET C78 146 1.472 4.052 -0.518 - 4TET C79 147 1.729 3.905 -0.756 - 4TET C80 148 1.752 3.921 -0.893 - 4TET C81 149 1.827 3.828 -0.964 - 4TET C82 150 1.880 3.718 -0.899 - 4TET C83 151 1.858 3.695 -0.768 - 4TET C84 152 1.783 3.794 -0.688 - 4TET C85 153 1.912 3.571 -0.697 - 4TET N4 154 1.794 3.492 -0.664 - 4TET C86 155 1.996 3.587 -0.569 - 4TET C87 156 1.489 3.720 -0.639 - 4TET C88 157 1.454 3.589 -0.600 - 4TET H58 158 1.473 3.619 -0.265 - 4TET H59 159 1.529 3.865 -0.328 - 4TET H60 160 1.729 4.178 -0.780 - 4TET H61 161 1.452 4.428 -0.725 - 4TET H62 162 1.562 4.558 -0.673 - 4TET H63 163 1.481 4.465 -0.549 - 4TET H64 164 1.426 4.260 -0.496 - 4TET H65 165 1.396 4.024 -0.447 - 4TET H66 166 1.711 4.002 -0.953 - 4TET H67 167 1.837 3.835 -1.072 - 4TET H68 168 1.944 3.644 -0.947 - 4TET H69 169 1.774 3.776 -0.581 - 4TET H70 170 1.977 3.513 -0.763 - 4TET H71 171 1.702 3.535 -0.654 - 4TET H72 172 2.009 3.491 -0.517 - 4TET H73 173 1.936 3.650 -0.501 - 4TET H74 174 2.093 3.630 -0.588 - 4TET H75 175 1.499 3.744 -0.745 - 4TET H76 176 1.436 3.516 -0.677 - 5CAP C89 177 1.645 3.193 0.647 - 5CAP O9 178 1.589 3.058 0.637 - 5CAP H77 179 1.752 3.188 0.667 - 5CAP H78 180 1.599 3.257 0.722 - 5CAP H79 181 1.630 3.245 0.552 - 6CAP C90 182 1.797 3.072 -0.792 - 6CAP C91 183 1.899 3.139 -0.693 - 6CAP C92 184 2.043 3.107 -0.734 - 6CAP C93 185 1.872 3.100 -0.548 - 6CAP O10 186 1.894 3.288 -0.710 - 6CAP C94 187 1.788 3.358 -0.682 - 6CAP O11 188 1.670 3.320 -0.675 - 6CAP H80 189 1.817 2.963 -0.798 - 6CAP H81 190 1.806 3.107 -0.895 - 6CAP H82 191 1.694 3.084 -0.757 - 6CAP H83 192 2.037 3.003 -0.765 - 6CAP H84 193 2.111 3.119 -0.650 - 6CAP H85 194 2.073 3.170 -0.819 - 6CAP H86 195 1.770 3.118 -0.511 - 6CAP H87 196 1.879 2.991 -0.543 - 6CAP H88 197 1.948 3.147 -0.486 - 4.32790 4.32790 4.32790 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 27000.0 - 197 - 1TET C1 1 1.430 3.024 0.705 - 1TET O1 2 1.360 3.124 0.717 - 1TET C2 3 1.364 2.898 0.741 - 1TET C3 4 1.417 2.778 0.693 - 1TET C4 5 1.352 2.658 0.713 - 1TET C5 6 1.219 2.653 0.763 - 1TET C6 7 1.141 2.528 0.771 - 1TET C7 8 1.187 2.403 0.816 - 1TET C8 9 1.104 2.290 0.805 - 1TET C9 10 0.972 2.305 0.766 - 1TET O2 11 0.899 2.187 0.746 - 1TET C10 12 0.756 2.189 0.716 - 1TET C11 13 0.926 2.428 0.714 - 1TET C12 14 1.012 2.539 0.718 - 1TET C13 15 1.312 2.391 0.890 - 1TET C14 16 1.307 2.419 1.025 - 1TET C15 17 1.421 2.408 1.107 - 1TET C16 18 1.543 2.376 1.044 - 1TET C17 19 1.547 2.358 0.903 - 1TET C18 20 1.429 2.362 0.828 - 1TET C19 21 1.681 2.327 0.833 - 1TET N1 22 1.695 2.419 0.727 - 1TET C20 23 1.691 2.184 0.775 - 1TET C21 24 1.170 2.775 0.816 - 1TET C22 25 1.236 2.897 0.806 - 1TET H1 26 1.511 2.783 0.640 - 1TET H2 27 1.396 2.570 0.670 - 1TET H3 28 1.140 2.190 0.831 - 1TET H4 29 0.703 2.100 0.754 - 1TET H5 30 0.743 2.185 0.607 - 1TET H6 31 0.710 2.277 0.761 - 1TET H7 32 0.829 2.437 0.667 - 1TET H8 33 0.969 2.634 0.686 - 1TET H9 34 1.212 2.435 1.072 - 1TET H10 35 1.421 2.439 1.211 - 1TET H11 36 1.632 2.366 1.104 - 1TET H12 37 1.423 2.349 0.720 - 1TET H13 38 1.763 2.341 0.906 - 1TET H14 39 1.671 2.385 0.634 - 1TET H15 40 1.672 2.105 0.847 - 1TET H16 41 1.787 2.170 0.724 - 1TET H17 42 1.611 2.173 0.699 - 1TET H18 43 1.071 2.766 0.861 - 1TET H19 44 1.187 2.986 0.845 - 2TET C23 45 1.743 2.549 0.737 - 2TET O3 46 1.760 2.595 0.849 - 2TET C24 47 1.780 2.619 0.609 - 2TET C25 48 1.796 2.547 0.490 - 2TET C26 49 1.825 2.618 0.372 - 2TET C27 50 1.830 2.758 0.367 - 2TET C28 51 1.854 2.828 0.237 - 2TET C29 52 1.783 2.800 0.115 - 2TET C30 53 1.819 2.865 -0.003 - 2TET C31 54 1.924 2.956 -0.007 - 2TET O4 55 1.942 3.013 -0.131 - 2TET C32 56 2.045 3.113 -0.147 - 2TET C33 57 1.996 2.980 0.107 - 2TET C34 58 1.958 2.920 0.230 - 2TET C35 59 1.661 2.709 0.109 - 2TET C36 60 1.567 2.707 0.210 - 2TET C37 61 1.444 2.640 0.191 - 2TET C38 62 1.416 2.577 0.065 - 2TET C39 63 1.515 2.570 -0.032 - 2TET C40 64 1.635 2.633 -0.009 - 2TET C41 65 1.498 2.509 -0.171 - 2TET N2 66 1.379 2.567 -0.238 - 2TET C42 67 1.479 2.355 -0.164 - 2TET C43 68 1.816 2.828 0.485 - 2TET C44 69 1.790 2.759 0.603 - 2TET H20 70 1.795 2.439 0.481 - 2TET H21 71 1.840 2.560 0.281 - 2TET H22 72 1.763 2.842 -0.094 - 2TET H23 73 2.031 3.170 -0.239 - 2TET H24 74 2.140 3.061 -0.151 - 2TET H25 75 2.050 3.181 -0.061 - 2TET H26 76 2.082 3.045 0.097 - 2TET H27 77 2.010 2.947 0.320 - 2TET H28 78 1.587 2.773 0.294 - 2TET H29 79 1.363 2.633 0.264 - 2TET H30 80 1.316 2.541 0.048 - 2TET H31 81 1.713 2.631 -0.085 - 2TET H32 82 1.587 2.532 -0.232 - 2TET H33 83 1.297 2.598 -0.186 - 2TET H34 84 1.387 2.328 -0.111 - 2TET H35 85 1.569 2.316 -0.115 - 2TET H36 86 1.470 2.323 -0.268 - 2TET H37 87 1.830 2.935 0.485 - 2TET H38 88 1.777 2.815 0.694 - 3TET C45 89 1.368 2.584 -0.377 - 3TET O5 90 1.453 2.539 -0.451 - 3TET C46 91 1.248 2.660 -0.436 - 3TET C47 92 1.130 2.687 -0.359 - 3TET C48 93 1.013 2.753 -0.412 - 3TET C49 94 1.018 2.800 -0.548 - 3TET C50 95 0.911 2.892 -0.601 - 3TET C51 96 0.938 3.001 -0.690 - 3TET C52 97 0.827 3.061 -0.752 - 3TET C53 98 0.696 3.022 -0.732 - 3TET O6 99 0.598 3.102 -0.782 - 3TET C54 100 0.465 3.048 -0.795 - 3TET C55 101 0.672 2.920 -0.646 - 3TET C56 102 0.776 2.857 -0.578 - 3TET C57 103 1.066 3.060 -0.714 - 3TET C58 104 1.109 3.092 -0.842 - 3TET C59 105 1.231 3.156 -0.864 - 3TET C60 106 1.310 3.187 -0.756 - 3TET C61 107 1.275 3.151 -0.624 - 3TET C62 108 1.145 3.094 -0.601 - 3TET C63 109 1.364 3.179 -0.503 - 3TET N3 110 1.407 3.317 -0.512 - 3TET C64 111 1.481 3.087 -0.497 - 3TET C65 112 1.127 2.766 -0.624 - 3TET C66 113 1.240 2.694 -0.574 - 3TET H39 114 1.115 2.662 -0.255 - 3TET H40 115 0.927 2.776 -0.352 - 3TET H41 116 0.849 3.144 -0.819 - 3TET H42 117 0.465 2.944 -0.828 - 3TET H43 118 0.411 3.104 -0.871 - 3TET H44 119 0.412 3.052 -0.699 - 3TET H45 120 0.576 2.881 -0.614 - 3TET H46 121 0.758 2.778 -0.506 - 3TET H47 122 1.051 3.064 -0.929 - 3TET H48 123 1.271 3.174 -0.963 - 3TET H49 124 1.406 3.235 -0.769 - 3TET H50 125 1.112 3.065 -0.501 - 3TET H51 126 1.304 3.164 -0.413 - 3TET H52 127 1.443 3.355 -0.599 - 3TET H53 128 1.543 3.114 -0.582 - 3TET H54 129 1.457 2.981 -0.511 - 3TET H55 130 1.529 3.104 -0.401 - 3TET H56 131 1.137 2.799 -0.727 - 3TET H57 132 1.326 2.679 -0.637 - 4TET C67 133 1.427 3.397 -0.407 - 4TET O7 134 1.412 3.360 -0.291 - 4TET C68 135 1.484 3.531 -0.429 - 4TET C69 136 1.555 3.599 -0.325 - 4TET C70 137 1.602 3.726 -0.342 - 4TET C71 138 1.591 3.798 -0.464 - 4TET C72 139 1.641 3.940 -0.484 - 4TET C73 140 1.718 3.995 -0.590 - 4TET C74 141 1.756 4.128 -0.578 - 4TET C75 142 1.722 4.215 -0.474 - 4TET O8 143 1.761 4.347 -0.476 - 4TET C76 144 1.660 4.445 -0.438 - 4TET C77 145 1.650 4.156 -0.363 - 4TET C78 146 1.616 4.023 -0.374 - 4TET C79 147 1.750 3.918 -0.711 - 4TET C80 148 1.748 3.980 -0.835 - 4TET C81 149 1.789 3.917 -0.953 - 4TET C82 150 1.845 3.791 -0.945 - 4TET C83 151 1.845 3.723 -0.820 - 4TET C84 152 1.802 3.790 -0.705 - 4TET C85 153 1.902 3.579 -0.811 - 4TET N4 154 1.792 3.508 -0.747 - 4TET C86 155 2.025 3.577 -0.721 - 4TET C87 156 1.522 3.732 -0.567 - 4TET C88 157 1.469 3.605 -0.552 - 4TET H58 158 1.558 3.554 -0.227 - 4TET H59 159 1.644 3.778 -0.257 - 4TET H60 160 1.813 4.165 -0.662 - 4TET H61 161 1.692 4.550 -0.447 - 4TET H62 162 1.636 4.433 -0.333 - 4TET H63 163 1.577 4.434 -0.507 - 4TET H64 164 1.624 4.211 -0.273 - 4TET H65 165 1.569 3.982 -0.285 - 4TET H66 166 1.711 4.082 -0.835 - 4TET H67 167 1.792 3.970 -1.048 - 4TET H68 168 1.884 3.737 -1.031 - 4TET H69 169 1.809 3.741 -0.608 - 4TET H70 170 1.929 3.547 -0.911 - 4TET H71 171 1.733 3.565 -0.686 - 4TET H72 172 2.060 3.477 -0.696 - 4TET H73 173 2.006 3.634 -0.631 - 4TET H74 174 2.103 3.630 -0.777 - 4TET H75 175 1.507 3.782 -0.663 - 4TET H76 176 1.430 3.567 -0.646 - 5CAP C89 177 1.606 3.145 0.612 - 5CAP O9 178 1.552 3.019 0.648 - 5CAP H77 179 1.535 3.194 0.544 - 5CAP H78 180 1.697 3.142 0.550 - 5CAP H79 181 1.616 3.216 0.693 - 6CAP C90 182 1.605 3.245 -1.047 - 6CAP C91 183 1.739 3.212 -0.966 - 6CAP C92 184 1.843 3.163 -1.065 - 6CAP C93 185 1.712 3.104 -0.856 - 6CAP O10 186 1.788 3.333 -0.905 - 6CAP C94 187 1.721 3.405 -0.812 - 6CAP O11 188 1.612 3.379 -0.766 - 6CAP H80 189 1.561 3.150 -1.080 - 6CAP H81 190 1.625 3.317 -1.126 - 6CAP H82 191 1.533 3.297 -0.983 - 6CAP H83 192 1.796 3.083 -1.123 - 6CAP H84 193 1.919 3.123 -0.996 - 6CAP H85 194 1.885 3.241 -1.128 - 6CAP H86 195 1.749 3.006 -0.887 - 6CAP H87 196 1.764 3.129 -0.764 - 6CAP H88 197 1.606 3.099 -0.828 - 4.32223 4.32223 4.32223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 27200.0 - 197 - 1TET C1 1 1.595 3.018 0.750 - 1TET O1 2 1.597 3.081 0.859 - 1TET C2 3 1.499 2.911 0.731 - 1TET C3 4 1.494 2.840 0.614 - 1TET C4 5 1.395 2.742 0.594 - 1TET C5 6 1.306 2.708 0.695 - 1TET C6 7 1.197 2.613 0.672 - 1TET C7 8 1.180 2.498 0.750 - 1TET C8 9 1.062 2.430 0.740 - 1TET C9 10 0.969 2.466 0.644 - 1TET O2 11 0.844 2.403 0.631 - 1TET C10 12 0.819 2.283 0.704 - 1TET C11 13 0.989 2.569 0.559 - 1TET C12 14 1.102 2.643 0.573 - 1TET C13 15 1.281 2.468 0.847 - 1TET C14 16 1.247 2.466 0.986 - 1TET C15 17 1.343 2.436 1.078 - 1TET C16 18 1.477 2.413 1.039 - 1TET C17 19 1.515 2.410 0.905 - 1TET C18 20 1.416 2.449 0.814 - 1TET C19 21 1.661 2.388 0.858 - 1TET N1 22 1.697 2.457 0.736 - 1TET C20 23 1.683 2.241 0.833 - 1TET C21 24 1.308 2.780 0.816 - 1TET C22 25 1.408 2.874 0.835 - 1TET H1 26 1.555 2.860 0.527 - 1TET H2 27 1.392 2.691 0.498 - 1TET H3 28 1.050 2.347 0.809 - 1TET H4 29 0.721 2.242 0.678 - 1TET H5 30 0.822 2.301 0.811 - 1TET H6 31 0.897 2.211 0.676 - 1TET H7 32 0.913 2.583 0.482 - 1TET H8 33 1.117 2.730 0.509 - 1TET H9 34 1.142 2.478 1.011 - 1TET H10 35 1.319 2.431 1.184 - 1TET H11 36 1.559 2.383 1.104 - 1TET H12 37 1.446 2.464 0.710 - 1TET H13 38 1.728 2.419 0.938 - 1TET H14 39 1.659 2.421 0.648 - 1TET H15 40 1.779 2.217 0.787 - 1TET H16 41 1.606 2.200 0.766 - 1TET H17 42 1.670 2.192 0.930 - 1TET H18 43 1.231 2.767 0.890 - 1TET H19 44 1.409 2.929 0.929 - 2TET C23 45 1.784 2.565 0.722 - 2TET O3 46 1.831 2.612 0.825 - 2TET C24 47 1.801 2.626 0.590 - 2TET C25 48 1.787 2.552 0.472 - 2TET C26 49 1.808 2.606 0.349 - 2TET C27 50 1.838 2.738 0.334 - 2TET C28 51 1.872 2.795 0.202 - 2TET C29 52 1.796 2.775 0.085 - 2TET C30 53 1.834 2.846 -0.034 - 2TET C31 54 1.951 2.925 -0.039 - 2TET O4 55 1.986 3.007 -0.144 - 2TET C32 56 1.993 2.943 -0.271 - 2TET C33 57 2.031 2.934 0.076 - 2TET C34 58 1.985 2.879 0.194 - 2TET C35 59 1.668 2.704 0.077 - 2TET C36 60 1.573 2.751 0.171 - 2TET C37 61 1.444 2.697 0.168 - 2TET C38 62 1.412 2.592 0.080 - 2TET C39 63 1.505 2.547 -0.011 - 2TET C40 64 1.636 2.598 -0.008 - 2TET C41 65 1.461 2.446 -0.116 - 2TET N2 66 1.378 2.518 -0.208 - 2TET C42 67 1.374 2.328 -0.074 - 2TET C43 68 1.850 2.814 0.449 - 2TET C44 69 1.832 2.760 0.579 - 2TET H20 70 1.761 2.447 0.485 - 2TET H21 71 1.798 2.541 0.263 - 2TET H22 72 1.773 2.836 -0.123 - 2TET H23 73 2.025 3.005 -0.355 - 2TET H24 74 1.893 2.906 -0.297 - 2TET H25 75 2.058 2.856 -0.258 - 2TET H26 76 2.126 2.986 0.076 - 2TET H27 77 2.046 2.897 0.281 - 2TET H28 78 1.592 2.832 0.241 - 2TET H29 79 1.361 2.735 0.226 - 2TET H30 80 1.309 2.559 0.074 - 2TET H31 81 1.709 2.557 -0.077 - 2TET H32 82 1.551 2.407 -0.165 - 2TET H33 83 1.317 2.590 -0.169 - 2TET H34 84 1.289 2.362 -0.014 - 2TET H35 85 1.431 2.255 -0.015 - 2TET H36 86 1.348 2.272 -0.164 - 2TET H37 87 1.870 2.921 0.440 - 2TET H38 88 1.838 2.821 0.668 - 3TET C45 89 1.388 2.521 -0.350 - 3TET O5 90 1.482 2.462 -0.405 - 3TET C46 91 1.290 2.592 -0.431 - 3TET C47 92 1.155 2.605 -0.388 - 3TET C48 93 1.056 2.666 -0.465 - 3TET C49 94 1.090 2.718 -0.588 - 3TET C50 95 0.979 2.772 -0.671 - 3TET C51 96 1.004 2.890 -0.747 - 3TET C52 97 0.887 2.929 -0.816 - 3TET C53 98 0.767 2.855 -0.826 - 3TET O6 99 0.666 2.912 -0.905 - 3TET C54 100 0.529 2.876 -0.869 - 3TET C55 101 0.752 2.737 -0.751 - 3TET C56 102 0.855 2.698 -0.674 - 3TET C57 103 1.121 2.977 -0.752 - 3TET C58 104 1.160 3.035 -0.874 - 3TET C59 105 1.257 3.135 -0.872 - 3TET C60 106 1.323 3.171 -0.761 - 3TET C61 107 1.296 3.109 -0.634 - 3TET C62 108 1.193 3.011 -0.634 - 3TET C63 109 1.378 3.130 -0.511 - 3TET N3 110 1.414 3.273 -0.504 - 3TET C64 111 1.513 3.042 -0.510 - 3TET C65 112 1.220 2.701 -0.639 - 3TET C66 113 1.319 2.641 -0.560 - 3TET H39 114 1.139 2.563 -0.289 - 3TET H40 115 0.954 2.680 -0.433 - 3TET H41 116 0.889 3.013 -0.885 - 3TET H42 117 0.514 2.862 -0.762 - 3TET H43 118 0.520 2.781 -0.922 - 3TET H44 119 0.456 2.952 -0.900 - 3TET H45 120 0.659 2.681 -0.745 - 3TET H46 121 0.848 2.607 -0.615 - 3TET H47 122 1.112 3.007 -0.967 - 3TET H48 123 1.296 3.168 -0.967 - 3TET H49 124 1.401 3.246 -0.755 - 3TET H50 125 1.169 2.969 -0.537 - 3TET H51 126 1.314 3.110 -0.426 - 3TET H52 127 1.474 3.307 -0.580 - 3TET H53 128 1.572 3.067 -0.599 - 3TET H54 129 1.490 2.935 -0.518 - 3TET H55 130 1.574 3.058 -0.422 - 3TET H56 131 1.245 2.734 -0.739 - 3TET H57 132 1.421 2.631 -0.592 - 4TET C67 133 1.397 3.359 -0.396 - 4TET O7 134 1.360 3.315 -0.283 - 4TET C68 135 1.422 3.504 -0.423 - 4TET C69 136 1.443 3.591 -0.317 - 4TET C70 137 1.464 3.729 -0.338 - 4TET C71 138 1.468 3.779 -0.471 - 4TET C72 139 1.498 3.925 -0.489 - 4TET C73 140 1.596 3.979 -0.577 - 4TET C74 141 1.618 4.121 -0.568 - 4TET C75 142 1.549 4.207 -0.488 - 4TET O8 143 1.588 4.340 -0.490 - 4TET C76 144 1.518 4.431 -0.410 - 4TET C77 145 1.445 4.150 -0.412 - 4TET C78 146 1.425 4.011 -0.416 - 4TET C79 147 1.695 3.903 -0.657 - 4TET C80 148 1.718 3.937 -0.791 - 4TET C81 149 1.812 3.858 -0.866 - 4TET C82 150 1.876 3.749 -0.808 - 4TET C83 151 1.842 3.705 -0.679 - 4TET C84 152 1.754 3.785 -0.606 - 4TET C85 153 1.910 3.591 -0.619 - 4TET N4 154 1.810 3.494 -0.587 - 4TET C86 155 1.986 3.642 -0.497 - 4TET C87 156 1.452 3.687 -0.571 - 4TET C88 157 1.427 3.550 -0.553 - 4TET H58 158 1.461 3.556 -0.215 - 4TET H59 159 1.486 3.792 -0.252 - 4TET H60 160 1.706 4.153 -0.623 - 4TET H61 161 1.414 4.439 -0.439 - 4TET H62 162 1.571 4.527 -0.408 - 4TET H63 163 1.518 4.393 -0.307 - 4TET H64 164 1.381 4.217 -0.355 - 4TET H65 165 1.348 3.976 -0.347 - 4TET H66 166 1.681 4.028 -0.835 - 4TET H67 167 1.831 3.887 -0.969 - 4TET H68 168 1.954 3.695 -0.862 - 4TET H69 169 1.735 3.738 -0.509 - 4TET H70 170 1.967 3.545 -0.699 - 4TET H71 171 1.777 3.478 -0.492 - 4TET H72 172 2.028 3.560 -0.438 - 4TET H73 173 1.925 3.697 -0.425 - 4TET H74 174 2.071 3.701 -0.531 - 4TET H75 175 1.446 3.711 -0.677 - 4TET H76 176 1.401 3.484 -0.635 - 5CAP C89 177 1.737 3.175 0.647 - 5CAP O9 178 1.669 3.049 0.639 - 5CAP H77 179 1.664 3.255 0.664 - 5CAP H78 180 1.786 3.193 0.550 - 5CAP H79 181 1.809 3.182 0.728 - 6CAP C90 182 1.568 3.486 -0.905 - 6CAP C91 183 1.695 3.400 -0.919 - 6CAP C92 184 1.776 3.451 -1.033 - 6CAP C93 185 1.662 3.243 -0.939 - 6CAP O10 186 1.780 3.431 -0.811 - 6CAP C94 187 1.745 3.423 -0.683 - 6CAP O11 188 1.660 3.347 -0.639 - 6CAP H80 189 1.514 3.509 -0.996 - 6CAP H81 190 1.597 3.579 -0.854 - 6CAP H82 191 1.495 3.436 -0.840 - 6CAP H83 192 1.714 3.439 -1.122 - 6CAP H84 193 1.868 3.393 -1.036 - 6CAP H85 194 1.811 3.554 -1.017 - 6CAP H86 195 1.658 3.194 -0.842 - 6CAP H87 196 1.574 3.227 -1.003 - 6CAP H88 197 1.747 3.201 -0.992 - 4.31381 4.31381 4.31381 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 27400.0 - 197 - 1TET C1 1 1.159 2.757 0.059 - 1TET O1 2 1.213 2.868 0.083 - 1TET C2 3 1.207 2.644 0.139 - 1TET C3 4 1.253 2.661 0.272 - 1TET C4 5 1.293 2.562 0.354 - 1TET C5 6 1.292 2.430 0.304 - 1TET C6 7 1.349 2.315 0.391 - 1TET C7 8 1.338 2.307 0.532 - 1TET C8 9 1.407 2.204 0.600 - 1TET C9 10 1.486 2.113 0.534 - 1TET O2 11 1.545 2.018 0.613 - 1TET C10 12 1.606 1.901 0.561 - 1TET C11 13 1.500 2.123 0.394 - 1TET C12 14 1.430 2.223 0.328 - 1TET C13 15 1.257 2.398 0.617 - 1TET C14 16 1.122 2.428 0.584 - 1TET C15 17 1.047 2.517 0.667 - 1TET C16 18 1.102 2.560 0.788 - 1TET C17 19 1.236 2.539 0.821 - 1TET C18 20 1.319 2.458 0.735 - 1TET C19 21 1.297 2.606 0.938 - 1TET N1 22 1.372 2.716 0.882 - 1TET C20 23 1.392 2.515 1.023 - 1TET C21 24 1.249 2.409 0.172 - 1TET C22 25 1.203 2.515 0.092 - 1TET H1 26 1.260 2.764 0.307 - 1TET H2 27 1.339 2.583 0.449 - 1TET H3 28 1.401 2.211 0.709 - 1TET H4 29 1.675 1.935 0.484 - 1TET H5 30 1.530 1.835 0.517 - 1TET H6 31 1.655 1.848 0.643 - 1TET H7 32 1.561 2.050 0.342 - 1TET H8 33 1.449 2.236 0.222 - 1TET H9 34 1.070 2.388 0.499 - 1TET H10 35 0.945 2.538 0.637 - 1TET H11 36 1.043 2.624 0.854 - 1TET H12 37 1.424 2.433 0.747 - 1TET H13 38 1.220 2.648 1.003 - 1TET H14 39 1.404 2.710 0.785 - 1TET H15 40 1.338 2.424 1.050 - 1TET H16 41 1.416 2.558 1.121 - 1TET H17 42 1.483 2.485 0.970 - 1TET H18 43 1.246 2.307 0.134 - 1TET H19 44 1.165 2.498 -0.008 - 2TET C23 45 1.398 2.840 0.951 - 2TET O3 46 1.343 2.864 1.057 - 2TET C24 47 1.485 2.941 0.890 - 2TET C25 48 1.580 2.907 0.784 - 2TET C26 49 1.653 3.008 0.726 - 2TET C27 50 1.643 3.141 0.763 - 2TET C28 51 1.719 3.242 0.685 - 2TET C29 52 1.706 3.271 0.545 - 2TET C30 53 1.791 3.367 0.483 - 2TET C31 54 1.890 3.438 0.556 - 2TET O4 55 1.982 3.533 0.510 - 2TET C32 56 2.021 3.535 0.369 - 2TET C33 57 1.901 3.400 0.696 - 2TET C34 58 1.815 3.307 0.754 - 2TET C35 59 1.599 3.203 0.466 - 2TET C36 60 1.466 3.191 0.515 - 2TET C37 61 1.368 3.126 0.437 - 2TET C38 62 1.404 3.079 0.307 - 2TET C39 63 1.534 3.086 0.255 - 2TET C40 64 1.633 3.150 0.338 - 2TET C41 65 1.579 3.015 0.133 - 2TET N2 66 1.472 3.030 0.033 - 2TET C42 67 1.590 2.867 0.166 - 2TET C43 68 1.566 3.176 0.880 - 2TET C44 69 1.483 3.078 0.940 - 2TET H20 70 1.598 2.804 0.752 - 2TET H21 71 1.718 2.988 0.641 - 2TET H22 72 1.775 3.390 0.378 - 2TET H23 73 2.081 3.624 0.350 - 2TET H24 74 1.927 3.547 0.313 - 2TET H25 75 2.071 3.444 0.334 - 2TET H26 76 1.981 3.444 0.755 - 2TET H27 77 1.819 3.294 0.862 - 2TET H28 78 1.435 3.239 0.607 - 2TET H29 79 1.265 3.112 0.469 - 2TET H30 80 1.325 3.025 0.256 - 2TET H31 81 1.739 3.139 0.319 - 2TET H32 82 1.677 3.046 0.097 - 2TET H33 83 1.383 2.984 0.052 - 2TET H34 84 1.495 2.815 0.169 - 2TET H35 85 1.634 2.869 0.266 - 2TET H36 86 1.651 2.808 0.098 - 2TET H37 87 1.566 3.276 0.921 - 2TET H38 88 1.429 3.121 1.025 - 3TET C45 89 1.498 3.086 -0.091 - 3TET O5 90 1.612 3.112 -0.127 - 3TET C46 91 1.390 3.110 -0.187 - 3TET C47 92 1.412 3.110 -0.325 - 3TET C48 93 1.313 3.145 -0.415 - 3TET C49 94 1.181 3.182 -0.374 - 3TET C50 95 1.079 3.229 -0.466 - 3TET C51 96 1.049 3.153 -0.581 - 3TET C52 97 0.958 3.204 -0.675 - 3TET C53 98 0.898 3.329 -0.663 - 3TET O6 99 0.808 3.359 -0.761 - 3TET C54 100 0.742 3.485 -0.743 - 3TET C55 101 0.917 3.396 -0.534 - 3TET C56 102 1.008 3.350 -0.437 - 3TET C57 103 1.099 3.021 -0.612 - 3TET C58 104 1.080 2.915 -0.529 - 3TET C59 105 1.126 2.787 -0.563 - 3TET C60 106 1.199 2.767 -0.679 - 3TET C61 107 1.234 2.880 -0.760 - 3TET C62 108 1.175 3.004 -0.727 - 3TET C63 109 1.319 2.850 -0.879 - 3TET N3 110 1.442 2.925 -0.861 - 3TET C64 111 1.273 2.893 -1.016 - 3TET C65 112 1.158 3.178 -0.234 - 3TET C66 113 1.263 3.153 -0.148 - 3TET H39 114 1.510 3.103 -0.371 - 3TET H40 115 1.341 3.162 -0.519 - 3TET H41 116 0.925 3.148 -0.762 - 3TET H42 117 0.681 3.494 -0.651 - 3TET H43 118 0.682 3.507 -0.831 - 3TET H44 119 0.821 3.561 -0.741 - 3TET H45 120 0.861 3.485 -0.507 - 3TET H46 121 1.022 3.404 -0.343 - 3TET H47 122 1.024 2.935 -0.438 - 3TET H48 123 1.111 2.702 -0.496 - 3TET H49 124 1.240 2.667 -0.687 - 3TET H50 125 1.185 3.093 -0.790 - 3TET H51 126 1.339 2.743 -0.885 - 3TET H52 127 1.431 3.024 -0.837 - 3TET H53 128 1.265 3.001 -1.027 - 3TET H54 129 1.179 2.844 -1.042 - 3TET H55 130 1.347 2.865 -1.090 - 3TET H56 131 1.057 3.206 -0.209 - 3TET H57 132 1.243 3.169 -0.042 - 4TET C67 133 1.574 2.880 -0.855 - 4TET O7 134 1.598 2.764 -0.890 - 4TET C68 135 1.680 2.967 -0.793 - 4TET C69 136 1.816 2.940 -0.792 - 4TET C70 137 1.911 3.018 -0.727 - 4TET C71 138 1.870 3.124 -0.649 - 4TET C72 139 1.979 3.198 -0.588 - 4TET C73 140 1.984 3.339 -0.586 - 4TET C74 141 2.081 3.398 -0.513 - 4TET C75 142 2.183 3.327 -0.451 - 4TET O8 143 2.295 3.383 -0.392 - 4TET C76 144 2.283 3.523 -0.360 - 4TET C77 145 2.182 3.191 -0.462 - 4TET C78 146 2.078 3.121 -0.526 - 4TET C79 147 1.893 3.426 -0.653 - 4TET C80 148 1.830 3.534 -0.590 - 4TET C81 149 1.724 3.600 -0.646 - 4TET C82 150 1.693 3.573 -0.776 - 4TET C83 151 1.756 3.476 -0.852 - 4TET C84 152 1.851 3.397 -0.784 - 4TET C85 153 1.712 3.441 -0.995 - 4TET N4 154 1.626 3.328 -0.979 - 4TET C86 155 1.830 3.415 -1.095 - 4TET C87 156 1.731 3.148 -0.641 - 4TET C88 157 1.638 3.072 -0.706 - 4TET H58 158 1.855 2.849 -0.837 - 4TET H59 159 2.013 2.981 -0.733 - 4TET H60 160 2.095 3.505 -0.513 - 4TET H61 161 2.371 3.555 -0.301 - 4TET H62 162 2.193 3.535 -0.298 - 4TET H63 163 2.281 3.587 -0.448 - 4TET H64 164 2.257 3.128 -0.415 - 4TET H65 165 2.074 3.013 -0.523 - 4TET H66 166 1.843 3.553 -0.484 - 4TET H67 167 1.665 3.661 -0.578 - 4TET H68 168 1.612 3.628 -0.822 - 4TET H69 169 1.896 3.317 -0.842 - 4TET H70 170 1.651 3.520 -1.040 - 4TET H71 171 1.673 3.242 -0.949 - 4TET H72 172 1.883 3.505 -1.127 - 4TET H73 173 1.790 3.369 -1.185 - 4TET H74 174 1.897 3.334 -1.062 - 4TET H75 175 1.696 3.236 -0.586 - 4TET H76 176 1.532 3.091 -0.693 - 5CAP C89 177 1.049 2.837 -0.135 - 5CAP O9 178 1.067 2.733 -0.037 - 5CAP H77 179 0.994 2.920 -0.090 - 5CAP H78 180 0.999 2.792 -0.222 - 5CAP H79 181 1.147 2.871 -0.171 - 6CAP C90 182 1.321 3.404 -0.719 - 6CAP C91 183 1.307 3.453 -0.861 - 6CAP C92 184 1.286 3.599 -0.850 - 6CAP C93 185 1.188 3.379 -0.929 - 6CAP O10 186 1.425 3.445 -0.941 - 6CAP C94 187 1.493 3.329 -0.934 - 6CAP O11 188 1.443 3.222 -0.931 - 6CAP H80 189 1.251 3.454 -0.652 - 6CAP H81 190 1.423 3.412 -0.678 - 6CAP H82 191 1.299 3.298 -0.721 - 6CAP H83 192 1.296 3.646 -0.948 - 6CAP H84 193 1.364 3.645 -0.789 - 6CAP H85 194 1.189 3.625 -0.805 - 6CAP H86 195 1.097 3.409 -0.877 - 6CAP H87 196 1.188 3.404 -1.036 - 6CAP H88 197 1.189 3.271 -0.927 - 4.33480 4.33480 4.33480 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28200.0 - 197 - 1TET C1 1 1.485 2.904 0.538 - 1TET O1 2 1.562 2.819 0.497 - 1TET C2 3 1.333 2.866 0.534 - 1TET C3 4 1.234 2.947 0.589 - 1TET C4 5 1.100 2.906 0.597 - 1TET C5 6 1.062 2.784 0.542 - 1TET C6 7 0.919 2.735 0.541 - 1TET C7 8 0.852 2.678 0.431 - 1TET C8 9 0.716 2.643 0.444 - 1TET C9 10 0.656 2.645 0.570 - 1TET O2 11 0.519 2.601 0.578 - 1TET C10 12 0.458 2.613 0.710 - 1TET C11 13 0.726 2.677 0.682 - 1TET C12 14 0.855 2.732 0.668 - 1TET C13 15 0.912 2.658 0.297 - 1TET C14 16 0.901 2.527 0.248 - 1TET C15 17 0.968 2.495 0.128 - 1TET C16 18 1.027 2.595 0.057 - 1TET C17 19 1.032 2.730 0.103 - 1TET C18 20 0.974 2.762 0.227 - 1TET C19 21 1.098 2.836 0.009 - 1TET N1 22 1.235 2.855 0.050 - 1TET C20 23 1.025 2.971 0.006 - 1TET C21 24 1.158 2.700 0.472 - 1TET C22 25 1.290 2.749 0.477 - 1TET H1 26 1.257 3.041 0.636 - 1TET H2 27 1.040 2.968 0.662 - 1TET H3 28 0.659 2.613 0.356 - 1TET H4 29 0.473 2.712 0.757 - 1TET H5 30 0.496 2.533 0.773 - 1TET H6 31 0.351 2.596 0.694 - 1TET H7 32 0.680 2.666 0.781 - 1TET H8 33 0.914 2.749 0.758 - 1TET H9 34 0.866 2.450 0.317 - 1TET H10 35 0.962 2.390 0.098 - 1TET H11 36 1.086 2.575 -0.032 - 1TET H12 37 0.982 2.863 0.265 - 1TET H13 38 1.086 2.792 -0.090 - 1TET H14 39 1.250 2.861 0.151 - 1TET H15 40 0.918 2.948 0.004 - 1TET H16 41 1.056 3.029 -0.082 - 1TET H17 42 1.048 3.030 0.095 - 1TET H18 43 1.139 2.602 0.430 - 1TET H19 44 1.370 2.687 0.437 - 2TET C23 45 1.329 2.893 -0.045 - 2TET O3 46 1.303 2.908 -0.165 - 2TET C24 47 1.474 2.917 -0.004 - 2TET C25 48 1.526 2.889 0.123 - 2TET C26 49 1.656 2.918 0.157 - 2TET C27 50 1.746 2.964 0.064 - 2TET C28 51 1.891 3.008 0.100 - 2TET C29 52 2.002 2.990 0.014 - 2TET C30 53 2.126 3.046 0.050 - 2TET C31 54 2.146 3.103 0.174 - 2TET O4 55 2.266 3.163 0.209 - 2TET C32 56 2.378 3.072 0.205 - 2TET C33 57 2.036 3.115 0.259 - 2TET C34 58 1.909 3.070 0.226 - 2TET C35 59 2.007 2.912 -0.109 - 2TET C36 60 2.075 2.967 -0.223 - 2TET C37 61 2.089 2.896 -0.337 - 2TET C38 62 2.037 2.765 -0.352 - 2TET C39 63 1.979 2.710 -0.237 - 2TET C40 64 1.961 2.779 -0.116 - 2TET C41 65 1.936 2.563 -0.238 - 2TET N2 66 1.791 2.546 -0.232 - 2TET C42 67 2.008 2.478 -0.125 - 2TET C43 68 1.701 2.985 -0.067 - 2TET C44 69 1.564 2.967 -0.097 - 2TET H20 70 1.466 2.855 0.207 - 2TET H21 71 1.692 2.904 0.259 - 2TET H22 72 2.217 3.040 -0.008 - 2TET H23 73 2.444 3.092 0.290 - 2TET H24 74 2.433 3.076 0.110 - 2TET H25 75 2.346 2.969 0.217 - 2TET H26 76 2.063 3.157 0.355 - 2TET H27 77 1.820 3.095 0.282 - 2TET H28 78 2.123 3.064 -0.221 - 2TET H29 79 2.144 2.936 -0.422 - 2TET H30 80 2.046 2.712 -0.447 - 2TET H31 81 1.918 2.725 -0.032 - 2TET H32 82 1.971 2.528 -0.335 - 2TET H33 83 1.733 2.626 -0.206 - 2TET H34 84 1.951 2.487 -0.032 - 2TET H35 85 2.106 2.521 -0.103 - 2TET H36 86 2.017 2.372 -0.149 - 2TET H37 87 1.768 3.024 -0.143 - 2TET H38 88 1.533 2.990 -0.198 - 3TET C45 89 1.725 2.437 -0.280 - 3TET O5 90 1.797 2.351 -0.331 - 3TET C46 91 1.577 2.419 -0.268 - 3TET C47 92 1.491 2.526 -0.227 - 3TET C48 93 1.346 2.520 -0.215 - 3TET C49 94 1.285 2.396 -0.247 - 3TET C50 95 1.134 2.381 -0.256 - 3TET C51 96 1.048 2.473 -0.317 - 3TET C52 97 0.904 2.462 -0.302 - 3TET C53 98 0.846 2.354 -0.236 - 3TET O6 99 0.709 2.346 -0.241 - 3TET C54 100 0.647 2.261 -0.142 - 3TET C55 101 0.927 2.256 -0.180 - 3TET C56 102 1.071 2.270 -0.198 - 3TET C57 103 1.093 2.582 -0.403 - 3TET C58 104 1.199 2.563 -0.495 - 3TET C59 105 1.236 2.669 -0.582 - 3TET C60 106 1.183 2.797 -0.565 - 3TET C61 107 1.090 2.820 -0.463 - 3TET C62 108 1.043 2.710 -0.386 - 3TET C63 109 1.035 2.962 -0.457 - 3TET N3 110 1.127 3.044 -0.382 - 3TET C64 111 0.902 2.976 -0.384 - 3TET C65 112 1.370 2.289 -0.286 - 3TET C66 113 1.511 2.300 -0.300 - 3TET H39 114 1.524 2.624 -0.197 - 3TET H40 115 1.284 2.600 -0.176 - 3TET H41 116 0.835 2.530 -0.352 - 3TET H42 117 0.538 2.272 -0.157 - 3TET H43 118 0.688 2.287 -0.043 - 3TET H44 119 0.677 2.157 -0.151 - 3TET H45 120 0.884 2.169 -0.131 - 3TET H46 121 1.126 2.184 -0.159 - 3TET H47 122 1.249 2.466 -0.500 - 3TET H48 123 1.311 2.655 -0.658 - 3TET H49 124 1.210 2.883 -0.625 - 3TET H50 125 0.963 2.718 -0.313 - 3TET H51 126 1.021 2.992 -0.561 - 3TET H52 127 1.172 3.004 -0.299 - 3TET H53 128 0.829 2.903 -0.421 - 3TET H54 129 0.866 3.077 -0.406 - 3TET H55 130 0.910 2.971 -0.274 - 3TET H56 131 1.331 2.190 -0.309 - 3TET H57 132 1.562 2.212 -0.337 - 4TET C67 133 1.199 3.139 -0.451 - 4TET O7 134 1.190 3.151 -0.575 - 4TET C68 135 1.312 3.205 -0.388 - 4TET C69 136 1.410 3.274 -0.463 - 4TET C70 137 1.518 3.339 -0.401 - 4TET C71 138 1.537 3.342 -0.261 - 4TET C72 139 1.653 3.405 -0.190 - 4TET C73 140 1.710 3.530 -0.226 - 4TET C74 141 1.827 3.577 -0.167 - 4TET C75 142 1.893 3.496 -0.075 - 4TET O8 143 2.017 3.543 -0.035 - 4TET C76 144 2.097 3.457 0.049 - 4TET C77 145 1.840 3.370 -0.034 - 4TET C78 146 1.715 3.329 -0.089 - 4TET C79 147 1.651 3.624 -0.323 - 4TET C80 148 1.521 3.673 -0.302 - 4TET C81 149 1.461 3.757 -0.399 - 4TET C82 150 1.530 3.781 -0.523 - 4TET C83 151 1.664 3.745 -0.540 - 4TET C84 152 1.725 3.658 -0.439 - 4TET C85 153 1.737 3.770 -0.670 - 4TET N4 154 1.779 3.910 -0.688 - 4TET C86 155 1.668 3.713 -0.787 - 4TET C87 156 1.438 3.272 -0.187 - 4TET C88 157 1.328 3.208 -0.246 - 4TET H58 158 1.405 3.265 -0.571 - 4TET H59 159 1.594 3.374 -0.469 - 4TET H60 160 1.876 3.667 -0.203 - 4TET H61 161 2.200 3.497 0.054 - 4TET H62 162 2.110 3.357 0.006 - 4TET H63 163 2.058 3.450 0.150 - 4TET H64 164 1.889 3.307 0.040 - 4TET H65 165 1.683 3.235 -0.044 - 4TET H66 166 1.461 3.640 -0.217 - 4TET H67 167 1.361 3.788 -0.373 - 4TET H68 168 1.480 3.847 -0.593 - 4TET H69 169 1.825 3.618 -0.452 - 4TET H70 170 1.835 3.724 -0.665 - 4TET H71 171 1.739 3.982 -0.627 - 4TET H72 172 1.656 3.605 -0.773 - 4TET H73 173 1.736 3.738 -0.868 - 4TET H74 174 1.570 3.762 -0.799 - 4TET H75 175 1.441 3.274 -0.079 - 4TET H76 176 1.252 3.163 -0.183 - 5CAP C89 177 1.657 3.063 0.567 - 5CAP O9 178 1.518 3.029 0.578 - 5CAP H77 179 1.703 3.054 0.469 - 5CAP H78 180 1.720 3.002 0.633 - 5CAP H79 181 1.676 3.162 0.612 - 6CAP C90 182 2.152 4.136 -0.736 - 6CAP C91 183 2.017 4.159 -0.807 - 6CAP C92 184 2.028 4.135 -0.957 - 6CAP C93 185 1.970 4.309 -0.778 - 6CAP O10 186 1.910 4.086 -0.748 - 6CAP C94 187 1.887 3.955 -0.755 - 6CAP O11 188 1.969 3.872 -0.797 - 6CAP H80 189 2.136 4.150 -0.629 - 6CAP H81 190 2.230 4.208 -0.762 - 6CAP H82 191 2.193 4.035 -0.751 - 6CAP H83 192 2.050 4.030 -0.975 - 6CAP H84 193 2.117 4.182 -0.997 - 6CAP H85 194 1.937 4.169 -1.007 - 6CAP H86 195 1.991 4.334 -0.674 - 6CAP H87 196 2.022 4.373 -0.849 - 6CAP H88 197 1.861 4.313 -0.789 - 4.32186 4.32186 4.32186 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28400.0 - 197 - 1TET C1 1 1.192 2.663 0.136 - 1TET O1 2 1.233 2.777 0.165 - 1TET C2 3 1.216 2.561 0.230 - 1TET C3 4 1.237 2.584 0.365 - 1TET C4 5 1.268 2.483 0.454 - 1TET C5 6 1.258 2.349 0.415 - 1TET C6 7 1.291 2.240 0.509 - 1TET C7 8 1.240 2.248 0.643 - 1TET C8 9 1.284 2.147 0.729 - 1TET C9 10 1.371 2.043 0.691 - 1TET O2 11 1.406 1.949 0.792 - 1TET C10 12 1.477 1.829 0.754 - 1TET C11 13 1.419 2.041 0.564 - 1TET C12 14 1.379 2.141 0.472 - 1TET C13 15 1.145 2.346 0.696 - 1TET C14 16 1.021 2.368 0.634 - 1TET C15 17 0.929 2.461 0.684 - 1TET C16 18 0.965 2.542 0.796 - 1TET C17 19 1.093 2.525 0.856 - 1TET C18 20 1.182 2.426 0.802 - 1TET C19 21 1.139 2.617 0.964 - 1TET N1 22 1.271 2.669 0.940 - 1TET C20 23 1.146 2.534 1.099 - 1TET C21 24 1.235 2.323 0.275 - 1TET C22 25 1.206 2.424 0.188 - 1TET H1 26 1.234 2.687 0.398 - 1TET H2 27 1.292 2.512 0.556 - 1TET H3 28 1.251 2.158 0.832 - 1TET H4 29 1.577 1.861 0.726 - 1TET H5 30 1.437 1.779 0.666 - 1TET H6 31 1.480 1.757 0.836 - 1TET H7 32 1.491 1.965 0.534 - 1TET H8 33 1.428 2.136 0.376 - 1TET H9 34 1.011 2.311 0.542 - 1TET H10 35 0.832 2.468 0.637 - 1TET H11 36 0.898 2.613 0.843 - 1TET H12 37 1.272 2.393 0.854 - 1TET H13 38 1.064 2.695 0.977 - 1TET H14 39 1.325 2.623 0.868 - 1TET H15 40 1.221 2.453 1.099 - 1TET H16 41 1.048 2.492 1.119 - 1TET H17 42 1.168 2.607 1.178 - 1TET H18 43 1.230 2.218 0.248 - 1TET H19 44 1.188 2.396 0.084 - 2TET C23 45 1.319 2.789 0.990 - 2TET O3 46 1.251 2.844 1.075 - 2TET C24 47 1.445 2.845 0.944 - 2TET C25 48 1.522 2.776 0.850 - 2TET C26 49 1.635 2.839 0.796 - 2TET C27 50 1.684 2.958 0.845 - 2TET C28 51 1.793 3.028 0.777 - 2TET C29 52 1.797 3.043 0.639 - 2TET C30 53 1.918 3.087 0.578 - 2TET C31 54 2.032 3.108 0.654 - 2TET O4 55 2.158 3.131 0.597 - 2TET C32 56 2.175 3.107 0.454 - 2TET C33 57 2.024 3.090 0.794 - 2TET C34 58 1.902 3.053 0.849 - 2TET C35 59 1.679 3.018 0.550 - 2TET C36 60 1.555 3.075 0.586 - 2TET C37 61 1.441 3.051 0.511 - 2TET C38 62 1.447 2.969 0.395 - 2TET C39 63 1.575 2.925 0.348 - 2TET C40 64 1.692 2.953 0.426 - 2TET C41 65 1.595 2.866 0.208 - 2TET N2 66 1.498 2.922 0.117 - 2TET C42 67 1.573 2.710 0.220 - 2TET C43 68 1.609 3.025 0.944 - 2TET C44 69 1.487 2.973 0.983 - 2TET H20 70 1.499 2.677 0.810 - 2TET H21 71 1.691 2.787 0.720 - 2TET H22 72 1.916 3.101 0.471 - 2TET H23 73 2.148 3.003 0.432 - 2TET H24 74 2.282 3.116 0.433 - 2TET H25 75 2.123 3.178 0.390 - 2TET H26 76 2.111 3.103 0.860 - 2TET H27 77 1.897 3.038 0.955 - 2TET H28 78 1.543 3.131 0.678 - 2TET H29 79 1.344 3.095 0.533 - 2TET H30 80 1.357 2.938 0.343 - 2TET H31 81 1.791 2.925 0.390 - 2TET H32 82 1.696 2.882 0.168 - 2TET H33 83 1.402 2.892 0.131 - 2TET H34 84 1.641 2.666 0.293 - 2TET H35 85 1.588 2.666 0.122 - 2TET H36 86 1.470 2.698 0.255 - 2TET H37 87 1.651 3.119 0.978 - 2TET H38 88 1.426 3.027 1.055 - 3TET C45 89 1.536 2.963 -0.015 - 3TET O5 90 1.658 2.975 -0.043 - 3TET C46 91 1.428 3.010 -0.108 - 3TET C47 92 1.468 3.049 -0.237 - 3TET C48 93 1.379 3.101 -0.327 - 3TET C49 94 1.246 3.108 -0.306 - 3TET C50 95 1.156 3.167 -0.407 - 3TET C51 96 1.146 3.124 -0.540 - 3TET C52 97 1.047 3.186 -0.622 - 3TET C53 98 0.964 3.285 -0.574 - 3TET O6 99 0.877 3.325 -0.666 - 3TET C54 100 0.806 3.444 -0.644 - 3TET C55 101 0.976 3.328 -0.443 - 3TET C56 102 1.070 3.272 -0.360 - 3TET C57 103 1.229 3.021 -0.603 - 3TET C58 104 1.237 2.902 -0.530 - 3TET C59 105 1.314 2.797 -0.580 - 3TET C60 106 1.386 2.811 -0.702 - 3TET C61 107 1.378 2.932 -0.773 - 3TET C62 108 1.303 3.040 -0.721 - 3TET C63 109 1.463 2.948 -0.897 - 3TET N3 110 1.553 3.060 -0.881 - 3TET C64 111 1.372 2.975 -1.021 - 3TET C65 112 1.198 3.068 -0.178 - 3TET C66 113 1.293 3.025 -0.076 - 3TET H39 114 1.574 3.046 -0.262 - 3TET H40 115 1.417 3.132 -0.424 - 3TET H41 116 1.036 3.150 -0.724 - 3TET H42 117 0.731 3.425 -0.566 - 3TET H43 118 0.744 3.457 -0.733 - 3TET H44 119 0.867 3.532 -0.621 - 3TET H45 120 0.909 3.399 -0.395 - 3TET H46 121 1.081 3.299 -0.256 - 3TET H47 122 1.186 2.879 -0.437 - 3TET H48 123 1.318 2.703 -0.528 - 3TET H49 124 1.449 2.731 -0.739 - 3TET H50 125 1.299 3.138 -0.768 - 3TET H51 126 1.522 2.858 -0.919 - 3TET H52 127 1.511 3.152 -0.870 - 3TET H53 128 1.431 3.004 -1.109 - 3TET H54 129 1.298 3.054 -1.009 - 3TET H55 130 1.318 2.881 -1.041 - 3TET H56 131 1.093 3.078 -0.153 - 3TET H57 132 1.259 2.996 0.023 - 4TET C67 133 1.691 3.063 -0.906 - 4TET O7 134 1.744 2.962 -0.949 - 4TET C68 135 1.780 3.181 -0.879 - 4TET C69 136 1.915 3.187 -0.920 - 4TET C70 137 1.996 3.299 -0.895 - 4TET C71 138 1.954 3.409 -0.823 - 4TET C72 139 2.039 3.527 -0.805 - 4TET C73 140 1.991 3.664 -0.793 - 4TET C74 141 2.092 3.759 -0.783 - 4TET C75 142 2.227 3.736 -0.770 - 4TET O8 143 2.309 3.841 -0.747 - 4TET C76 144 2.448 3.834 -0.789 - 4TET C77 145 2.270 3.606 -0.776 - 4TET C78 146 2.176 3.500 -0.792 - 4TET C79 147 1.847 3.711 -0.795 - 4TET C80 148 1.804 3.808 -0.703 - 4TET C81 149 1.675 3.851 -0.695 - 4TET C82 150 1.584 3.800 -0.788 - 4TET C83 151 1.621 3.706 -0.888 - 4TET C84 152 1.753 3.657 -0.886 - 4TET C85 153 1.513 3.656 -0.978 - 4TET N4 154 1.509 3.518 -0.948 - 4TET C86 155 1.553 3.687 -1.116 - 4TET C87 156 1.823 3.396 -0.775 - 4TET C88 157 1.735 3.291 -0.803 - 4TET H58 158 1.948 3.104 -0.982 - 4TET H59 159 2.093 3.307 -0.944 - 4TET H60 160 2.059 3.862 -0.779 - 4TET H61 161 2.461 3.781 -0.884 - 4TET H62 162 2.509 3.777 -0.719 - 4TET H63 163 2.489 3.936 -0.803 - 4TET H64 164 2.374 3.576 -0.762 - 4TET H65 165 2.215 3.398 -0.794 - 4TET H66 166 1.880 3.850 -0.639 - 4TET H67 167 1.651 3.925 -0.619 - 4TET H68 168 1.485 3.845 -0.788 - 4TET H69 169 1.784 3.583 -0.959 - 4TET H70 170 1.420 3.707 -0.951 - 4TET H71 171 1.596 3.465 -0.952 - 4TET H72 172 1.459 3.689 -1.172 - 4TET H73 173 1.630 3.616 -1.148 - 4TET H74 174 1.601 3.786 -1.122 - 4TET H75 175 1.780 3.470 -0.708 - 4TET H76 176 1.634 3.291 -0.760 - 5CAP C89 177 1.087 2.740 -0.069 - 5CAP O9 178 1.132 2.635 0.015 - 5CAP H77 179 0.990 2.713 -0.108 - 5CAP H78 180 1.164 2.752 -0.146 - 5CAP H79 181 1.078 2.840 -0.023 - 6CAP C90 182 1.104 3.339 -0.952 - 6CAP C91 183 1.161 3.453 -1.035 - 6CAP C92 184 1.053 3.569 -1.030 - 6CAP C93 185 1.195 3.399 -1.179 - 6CAP O10 186 1.274 3.516 -0.966 - 6CAP C94 187 1.391 3.447 -0.951 - 6CAP O11 188 1.400 3.327 -0.944 - 6CAP H80 189 1.067 3.371 -0.854 - 6CAP H81 190 1.178 3.261 -0.934 - 6CAP H82 191 1.018 3.297 -1.007 - 6CAP H83 192 0.969 3.542 -1.096 - 6CAP H84 193 1.092 3.668 -1.056 - 6CAP H85 194 1.023 3.588 -0.927 - 6CAP H86 195 1.107 3.367 -1.235 - 6CAP H87 196 1.253 3.477 -1.227 - 6CAP H88 197 1.264 3.315 -1.166 - 4.33080 4.33080 4.33080 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 29200.0 - 197 - 1TET C1 1 1.448 2.044 0.506 - 1TET O1 2 1.393 2.099 0.412 - 1TET C2 3 1.469 2.121 0.627 - 1TET C3 4 1.411 2.248 0.638 - 1TET C4 5 1.426 2.324 0.747 - 1TET C5 6 1.497 2.281 0.857 - 1TET C6 7 1.517 2.368 0.973 - 1TET C7 8 1.412 2.454 1.028 - 1TET C8 9 1.452 2.533 1.142 - 1TET C9 10 1.583 2.539 1.190 - 1TET O2 11 1.611 2.609 1.305 - 1TET C10 12 1.743 2.655 1.333 - 1TET C11 13 1.672 2.455 1.135 - 1TET C12 14 1.644 2.371 1.029 - 1TET C13 15 1.266 2.454 0.988 - 1TET C14 16 1.189 2.336 0.966 - 1TET C15 17 1.047 2.346 0.952 - 1TET C16 18 0.987 2.471 0.946 - 1TET C17 19 1.061 2.589 0.959 - 1TET C18 20 1.196 2.576 0.992 - 1TET C19 21 1.001 2.726 0.956 - 1TET N1 22 1.066 2.812 0.863 - 1TET C20 23 1.007 2.787 1.096 - 1TET C21 24 1.555 2.155 0.852 - 1TET C22 25 1.544 2.076 0.737 - 1TET H1 26 1.351 2.290 0.558 - 1TET H2 27 1.368 2.416 0.750 - 1TET H3 28 1.372 2.588 1.189 - 1TET H4 29 1.800 2.576 1.385 - 1TET H5 30 1.737 2.741 1.400 - 1TET H6 31 1.794 2.693 1.244 - 1TET H7 32 1.774 2.450 1.173 - 1TET H8 33 1.718 2.307 0.982 - 1TET H9 34 1.237 2.239 0.962 - 1TET H10 35 0.983 2.258 0.954 - 1TET H11 36 0.879 2.475 0.948 - 1TET H12 37 1.259 2.660 1.016 - 1TET H13 38 0.897 2.716 0.923 - 1TET H14 39 1.162 2.788 0.840 - 1TET H15 40 1.108 2.783 1.139 - 1TET H16 41 0.939 2.725 1.155 - 1TET H17 42 0.971 2.889 1.101 - 1TET H18 43 1.614 2.116 0.935 - 1TET H19 44 1.597 1.981 0.734 - 2TET C23 45 1.021 2.938 0.821 - 2TET O3 46 0.908 2.972 0.851 - 2TET C24 47 1.109 3.017 0.738 - 2TET C25 48 1.207 2.960 0.658 - 2TET C26 49 1.298 3.031 0.583 - 2TET C27 50 1.279 3.170 0.566 - 2TET C28 51 1.365 3.247 0.474 - 2TET C29 52 1.402 3.214 0.347 - 2TET C30 53 1.495 3.296 0.269 - 2TET C31 54 1.551 3.406 0.323 - 2TET O4 55 1.639 3.492 0.255 - 2TET C32 56 1.687 3.450 0.127 - 2TET C33 57 1.519 3.443 0.454 - 2TET C34 58 1.428 3.368 0.527 - 2TET C35 59 1.345 3.099 0.280 - 2TET C36 60 1.209 3.071 0.281 - 2TET C37 61 1.161 2.951 0.221 - 2TET C38 62 1.244 2.867 0.147 - 2TET C39 63 1.380 2.894 0.140 - 2TET C40 64 1.426 3.003 0.212 - 2TET C41 65 1.477 2.808 0.065 - 2TET N2 66 1.426 2.819 -0.069 - 2TET C42 67 1.484 2.665 0.104 - 2TET C43 68 1.178 3.228 0.641 - 2TET C44 69 1.100 3.155 0.731 - 2TET H20 70 1.222 2.854 0.657 - 2TET H21 71 1.381 2.988 0.529 - 2TET H22 72 1.516 3.262 0.169 - 2TET H23 73 1.735 3.352 0.127 - 2TET H24 74 1.746 3.529 0.081 - 2TET H25 75 1.598 3.439 0.064 - 2TET H26 76 1.572 3.527 0.498 - 2TET H27 77 1.391 3.395 0.625 - 2TET H28 78 1.130 3.137 0.314 - 2TET H29 79 1.057 2.925 0.228 - 2TET H30 80 1.202 2.790 0.083 - 2TET H31 81 1.531 3.028 0.206 - 2TET H32 82 1.580 2.845 0.074 - 2TET H33 83 1.326 2.805 -0.083 - 2TET H34 84 1.386 2.616 0.102 - 2TET H35 85 1.525 2.656 0.206 - 2TET H36 86 1.541 2.604 0.033 - 2TET H37 87 1.165 3.335 0.628 - 2TET H38 88 1.026 3.211 0.788 - 3TET C45 89 1.499 2.864 -0.179 - 3TET O5 90 1.614 2.897 -0.159 - 3TET C46 91 1.429 2.888 -0.310 - 3TET C47 92 1.482 2.980 -0.403 - 3TET C48 93 1.415 3.014 -0.519 - 3TET C49 94 1.289 2.959 -0.549 - 3TET C50 95 1.221 3.004 -0.675 - 3TET C51 96 1.273 2.979 -0.805 - 3TET C52 97 1.203 3.029 -0.918 - 3TET C53 98 1.079 3.096 -0.911 - 3TET O6 99 1.014 3.140 -1.027 - 3TET C54 100 0.896 3.207 -1.019 - 3TET C55 101 1.026 3.106 -0.780 - 3TET C56 102 1.094 3.066 -0.665 - 3TET C57 103 1.401 2.906 -0.830 - 3TET C58 104 1.442 2.786 -0.766 - 3TET C59 105 1.560 2.719 -0.801 - 3TET C60 106 1.646 2.775 -0.896 - 3TET C61 107 1.615 2.897 -0.957 - 3TET C62 108 1.490 2.958 -0.929 - 3TET C63 109 1.701 2.951 -1.063 - 3TET N3 110 1.742 3.077 -1.002 - 3TET C64 111 1.630 2.974 -1.199 - 3TET C65 112 1.231 2.870 -0.463 - 3TET C66 113 1.302 2.833 -0.347 - 3TET H39 114 1.568 3.041 -0.384 - 3TET H40 115 1.452 3.096 -0.579 - 3TET H41 116 1.240 3.008 -1.018 - 3TET H42 117 0.834 3.215 -1.110 - 3TET H43 118 0.907 3.306 -0.975 - 3TET H44 119 0.828 3.151 -0.954 - 3TET H45 120 0.928 3.148 -0.760 - 3TET H46 121 1.050 3.082 -0.568 - 3TET H47 122 1.377 2.744 -0.689 - 3TET H48 123 1.586 2.627 -0.750 - 3TET H49 124 1.733 2.717 -0.923 - 3TET H50 125 1.459 3.050 -0.977 - 3TET H51 126 1.789 2.889 -1.082 - 3TET H52 127 1.681 3.159 -1.007 - 3TET H53 128 1.692 3.023 -1.275 - 3TET H54 129 1.546 3.041 -1.181 - 3TET H55 130 1.589 2.879 -1.236 - 3TET H56 131 1.131 2.833 -0.489 - 3TET H57 132 1.254 2.760 -0.282 - 4TET C67 133 1.861 3.096 -0.935 - 4TET O7 134 1.935 3.000 -0.926 - 4TET C68 135 1.881 3.220 -0.861 - 4TET C69 136 2.011 3.279 -0.848 - 4TET C70 137 2.029 3.388 -0.765 - 4TET C71 138 1.932 3.433 -0.671 - 4TET C72 139 1.957 3.542 -0.569 - 4TET C73 140 1.879 3.659 -0.542 - 4TET C74 141 1.920 3.743 -0.441 - 4TET C75 142 2.036 3.725 -0.366 - 4TET O8 143 2.066 3.827 -0.279 - 4TET C76 144 2.153 3.796 -0.171 - 4TET C77 145 2.116 3.613 -0.395 - 4TET C78 146 2.074 3.529 -0.498 - 4TET C79 147 1.749 3.685 -0.617 - 4TET C80 148 1.630 3.726 -0.557 - 4TET C81 149 1.512 3.748 -0.623 - 4TET C82 150 1.510 3.729 -0.764 - 4TET C83 151 1.631 3.694 -0.832 - 4TET C84 152 1.753 3.682 -0.761 - 4TET C85 153 1.626 3.659 -0.977 - 4TET N4 154 1.642 3.515 -0.997 - 4TET C86 155 1.717 3.734 -1.072 - 4TET C87 156 1.808 3.372 -0.675 - 4TET C88 157 1.783 3.264 -0.770 - 4TET H58 158 2.092 3.243 -0.912 - 4TET H59 159 2.128 3.434 -0.765 - 4TET H60 160 1.863 3.832 -0.417 - 4TET H61 161 2.255 3.808 -0.208 - 4TET H62 162 2.146 3.692 -0.137 - 4TET H63 163 2.133 3.864 -0.088 - 4TET H64 164 2.207 3.592 -0.340 - 4TET H65 165 2.137 3.443 -0.521 - 4TET H66 166 1.622 3.751 -0.451 - 4TET H67 167 1.431 3.770 -0.554 - 4TET H68 168 1.414 3.735 -0.815 - 4TET H69 169 1.840 3.649 -0.816 - 4TET H70 170 1.527 3.684 -1.017 - 4TET H71 171 1.711 3.458 -0.946 - 4TET H72 172 1.818 3.702 -1.045 - 4TET H73 173 1.704 3.843 -1.072 - 4TET H74 174 1.696 3.702 -1.175 - 4TET H75 175 1.723 3.399 -0.612 - 4TET H76 176 1.689 3.210 -0.770 - 5CAP C89 177 1.458 1.839 0.379 - 5CAP O9 178 1.495 1.917 0.500 - 5CAP H77 179 1.501 1.882 0.288 - 5CAP H78 180 1.349 1.844 0.374 - 5CAP H79 181 1.494 1.736 0.387 - 6CAP C90 182 1.287 3.297 -1.135 - 6CAP C91 183 1.361 3.416 -1.206 - 6CAP C92 184 1.259 3.521 -1.264 - 6CAP C93 185 1.432 3.358 -1.327 - 6CAP O10 186 1.447 3.490 -1.121 - 6CAP C94 187 1.552 3.435 -1.057 - 6CAP O11 188 1.576 3.314 -1.051 - 6CAP H80 189 1.356 3.217 -1.108 - 6CAP H81 190 1.210 3.256 -1.202 - 6CAP H82 191 1.235 3.327 -1.044 - 6CAP H83 192 1.199 3.474 -1.343 - 6CAP H84 193 1.312 3.605 -1.310 - 6CAP H85 194 1.195 3.551 -1.181 - 6CAP H86 195 1.471 3.440 -1.389 - 6CAP H87 196 1.508 3.287 -1.293 - 6CAP H88 197 1.362 3.302 -1.389 - 4.32942 4.32942 4.32942 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 29800.0 - 197 - 1TET C1 1 1.472 2.902 0.509 - 1TET O1 2 1.560 2.825 0.479 - 1TET C2 3 1.336 2.855 0.512 - 1TET C3 4 1.226 2.939 0.557 - 1TET C4 5 1.102 2.897 0.561 - 1TET C5 6 1.068 2.765 0.523 - 1TET C6 7 0.920 2.725 0.536 - 1TET C7 8 0.853 2.654 0.429 - 1TET C8 9 0.731 2.600 0.464 - 1TET C9 10 0.662 2.628 0.582 - 1TET O2 11 0.532 2.595 0.613 - 1TET C10 12 0.491 2.460 0.570 - 1TET C11 13 0.726 2.711 0.673 - 1TET C12 14 0.851 2.761 0.654 - 1TET C13 15 0.917 2.624 0.293 - 1TET C14 16 0.923 2.491 0.253 - 1TET C15 17 0.973 2.460 0.128 - 1TET C16 18 1.014 2.565 0.043 - 1TET C17 19 1.003 2.696 0.081 - 1TET C18 20 0.955 2.726 0.208 - 1TET C19 21 1.047 2.807 -0.013 - 1TET N1 22 1.184 2.834 0.014 - 1TET C20 23 0.979 2.946 -0.002 - 1TET C21 24 1.169 2.675 0.483 - 1TET C22 25 1.300 2.724 0.472 - 1TET H1 26 1.243 3.044 0.580 - 1TET H2 27 1.022 2.969 0.584 - 1TET H3 28 0.674 2.541 0.394 - 1TET H4 29 0.487 2.450 0.462 - 1TET H5 30 0.393 2.435 0.610 - 1TET H6 31 0.570 2.389 0.601 - 1TET H7 32 0.673 2.736 0.765 - 1TET H8 33 0.904 2.818 0.730 - 1TET H9 34 0.883 2.416 0.320 - 1TET H10 35 0.969 2.356 0.099 - 1TET H11 36 1.050 2.537 -0.055 - 1TET H12 37 0.939 2.830 0.236 - 1TET H13 38 1.031 2.770 -0.114 - 1TET H14 39 1.225 2.783 0.091 - 1TET H15 40 0.871 2.938 0.013 - 1TET H16 41 1.001 2.998 -0.096 - 1TET H17 42 1.011 3.015 0.077 - 1TET H18 43 1.145 2.571 0.469 - 1TET H19 44 1.387 2.665 0.443 - 2TET C23 45 1.277 2.885 -0.077 - 2TET O3 46 1.248 2.903 -0.199 - 2TET C24 47 1.416 2.905 -0.031 - 2TET C25 48 1.459 2.891 0.099 - 2TET C26 49 1.592 2.919 0.141 - 2TET C27 50 1.680 2.968 0.041 - 2TET C28 51 1.811 3.026 0.076 - 2TET C29 52 1.934 2.989 0.014 - 2TET C30 53 2.051 3.056 0.060 - 2TET C31 54 2.061 3.140 0.173 - 2TET O4 55 2.172 3.190 0.233 - 2TET C32 56 2.294 3.183 0.157 - 2TET C33 57 1.937 3.171 0.231 - 2TET C34 58 1.817 3.122 0.187 - 2TET C35 59 1.947 2.888 -0.089 - 2TET C36 60 1.971 2.934 -0.212 - 2TET C37 61 1.978 2.838 -0.314 - 2TET C38 62 1.964 2.702 -0.285 - 2TET C39 63 1.945 2.654 -0.154 - 2TET C40 64 1.932 2.753 -0.056 - 2TET C41 65 1.931 2.509 -0.127 - 2TET N2 66 1.784 2.485 -0.138 - 2TET C42 67 1.992 2.461 0.002 - 2TET C43 68 1.638 2.973 -0.089 - 2TET C44 69 1.507 2.945 -0.128 - 2TET H20 70 1.394 2.856 0.178 - 2TET H21 71 1.619 2.911 0.245 - 2TET H22 72 2.137 3.026 0.001 - 2TET H23 73 2.282 3.214 0.052 - 2TET H24 74 2.332 3.082 0.173 - 2TET H25 75 2.370 3.254 0.193 - 2TET H26 76 1.932 3.239 0.316 - 2TET H27 77 1.723 3.151 0.232 - 2TET H28 78 1.972 3.042 -0.230 - 2TET H29 79 1.996 2.865 -0.417 - 2TET H30 80 1.981 2.624 -0.359 - 2TET H31 81 1.908 2.729 0.047 - 2TET H32 82 1.980 2.452 -0.206 - 2TET H33 83 1.724 2.556 -0.097 - 2TET H34 84 2.102 2.468 -0.012 - 2TET H35 85 1.973 2.354 0.015 - 2TET H36 86 1.955 2.520 0.086 - 2TET H37 87 1.710 2.996 -0.167 - 2TET H38 88 1.483 2.970 -0.231 - 3TET C45 89 1.721 2.381 -0.208 - 3TET O5 90 1.793 2.301 -0.262 - 3TET C46 91 1.575 2.387 -0.221 - 3TET C47 92 1.493 2.508 -0.215 - 3TET C48 93 1.357 2.510 -0.234 - 3TET C49 94 1.289 2.388 -0.251 - 3TET C50 95 1.138 2.385 -0.255 - 3TET C51 96 1.058 2.478 -0.329 - 3TET C52 97 0.915 2.470 -0.328 - 3TET C53 98 0.845 2.374 -0.258 - 3TET O6 99 0.712 2.370 -0.258 - 3TET C54 100 0.637 2.260 -0.202 - 3TET C55 101 0.926 2.276 -0.188 - 3TET C56 102 1.063 2.285 -0.183 - 3TET C57 103 1.111 2.579 -0.428 - 3TET C58 104 1.205 2.543 -0.521 - 3TET C59 105 1.261 2.631 -0.612 - 3TET C60 106 1.203 2.761 -0.620 - 3TET C61 107 1.112 2.807 -0.528 - 3TET C62 108 1.066 2.713 -0.430 - 3TET C63 109 1.074 2.949 -0.529 - 3TET N3 110 1.191 3.024 -0.481 - 3TET C64 111 0.956 2.990 -0.430 - 3TET C65 112 1.362 2.272 -0.261 - 3TET C66 113 1.503 2.270 -0.245 - 3TET H39 114 1.546 2.600 -0.189 - 3TET H40 115 1.298 2.601 -0.235 - 3TET H41 116 0.861 2.541 -0.390 - 3TET H42 117 0.532 2.274 -0.226 - 3TET H43 118 0.645 2.258 -0.092 - 3TET H44 119 0.667 2.166 -0.249 - 3TET H45 120 0.869 2.205 -0.130 - 3TET H46 121 1.114 2.209 -0.123 - 3TET H47 122 1.241 2.441 -0.520 - 3TET H48 123 1.328 2.605 -0.692 - 3TET H49 124 1.239 2.829 -0.696 - 3TET H50 125 0.998 2.740 -0.350 - 3TET H51 126 1.048 2.990 -0.627 - 3TET H52 127 1.223 3.002 -0.388 - 3TET H53 128 0.923 3.092 -0.450 - 3TET H54 129 0.982 2.983 -0.324 - 3TET H55 130 0.866 2.926 -0.436 - 3TET H56 131 1.316 2.177 -0.279 - 3TET H57 132 1.553 2.175 -0.265 - 4TET C67 133 1.260 3.122 -0.550 - 4TET O7 134 1.245 3.148 -0.669 - 4TET C68 135 1.364 3.190 -0.482 - 4TET C69 136 1.463 3.265 -0.555 - 4TET C70 137 1.569 3.337 -0.498 - 4TET C71 138 1.576 3.341 -0.360 - 4TET C72 139 1.681 3.403 -0.289 - 4TET C73 140 1.736 3.531 -0.315 - 4TET C74 141 1.851 3.579 -0.241 - 4TET C75 142 1.904 3.498 -0.145 - 4TET O8 143 2.009 3.553 -0.076 - 4TET C76 144 2.096 3.464 -0.006 - 4TET C77 145 1.846 3.375 -0.115 - 4TET C78 146 1.743 3.331 -0.191 - 4TET C79 147 1.684 3.627 -0.418 - 4TET C80 148 1.550 3.655 -0.419 - 4TET C81 149 1.489 3.743 -0.505 - 4TET C82 150 1.577 3.802 -0.604 - 4TET C83 151 1.709 3.774 -0.609 - 4TET C84 152 1.770 3.694 -0.513 - 4TET C85 153 1.798 3.854 -0.711 - 4TET N4 154 1.828 3.974 -0.635 - 4TET C86 155 1.730 3.890 -0.844 - 4TET C87 156 1.481 3.270 -0.291 - 4TET C88 157 1.379 3.192 -0.344 - 4TET H58 158 1.460 3.274 -0.663 - 4TET H59 159 1.639 3.394 -0.559 - 4TET H60 160 1.887 3.679 -0.254 - 4TET H61 161 2.199 3.499 -0.014 - 4TET H62 162 2.099 3.368 -0.057 - 4TET H63 163 2.058 3.457 0.098 - 4TET H64 164 1.890 3.306 -0.044 - 4TET H65 165 1.709 3.235 -0.154 - 4TET H66 166 1.477 3.605 -0.354 - 4TET H67 167 1.383 3.765 -0.504 - 4TET H68 168 1.534 3.872 -0.675 - 4TET H69 169 1.877 3.689 -0.525 - 4TET H70 170 1.882 3.791 -0.741 - 4TET H71 171 1.764 4.000 -0.559 - 4TET H72 172 1.691 3.798 -0.890 - 4TET H73 173 1.803 3.921 -0.919 - 4TET H74 174 1.652 3.966 -0.837 - 4TET H75 175 1.486 3.282 -0.182 - 4TET H76 176 1.311 3.139 -0.280 - 5CAP C89 177 1.631 3.084 0.537 - 5CAP O9 178 1.493 3.030 0.555 - 5CAP H77 179 1.699 3.022 0.596 - 5CAP H78 180 1.615 3.187 0.569 - 5CAP H79 181 1.651 3.090 0.430 - 6CAP C90 182 2.193 4.084 -0.445 - 6CAP C91 183 2.084 4.185 -0.489 - 6CAP C92 184 2.142 4.285 -0.603 - 6CAP C93 185 2.048 4.280 -0.374 - 6CAP O10 186 1.961 4.119 -0.523 - 6CAP C94 187 1.957 4.024 -0.618 - 6CAP O11 188 2.049 3.983 -0.691 - 6CAP H80 189 2.243 4.051 -0.536 - 6CAP H81 190 2.142 4.002 -0.394 - 6CAP H82 191 2.267 4.136 -0.384 - 6CAP H83 192 2.169 4.225 -0.691 - 6CAP H84 193 2.227 4.342 -0.567 - 6CAP H85 194 2.064 4.354 -0.635 - 6CAP H86 195 1.986 4.236 -0.296 - 6CAP H87 196 2.142 4.327 -0.344 - 6CAP H88 197 1.982 4.358 -0.414 - 4.33443 4.33443 4.33443 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30600.0 - 197 - 1TET C1 1 1.231 2.692 0.144 - 1TET O1 2 1.313 2.779 0.182 - 1TET C2 3 1.204 2.575 0.237 - 1TET C3 4 1.261 2.557 0.365 - 1TET C4 5 1.231 2.445 0.444 - 1TET C5 6 1.135 2.352 0.404 - 1TET C6 7 1.104 2.242 0.494 - 1TET C7 8 1.104 2.254 0.637 - 1TET C8 9 1.099 2.137 0.713 - 1TET C9 10 1.103 2.008 0.656 - 1TET O2 11 1.106 1.904 0.739 - 1TET C10 12 1.001 1.808 0.718 - 1TET C11 13 1.114 2.001 0.516 - 1TET C12 14 1.114 2.114 0.441 - 1TET C13 15 1.079 2.376 0.709 - 1TET C14 16 0.982 2.467 0.671 - 1TET C15 17 0.972 2.589 0.741 - 1TET C16 18 1.048 2.614 0.851 - 1TET C17 19 1.141 2.521 0.895 - 1TET C18 20 1.158 2.405 0.820 - 1TET C19 21 1.234 2.535 1.015 - 1TET N1 22 1.370 2.560 0.970 - 1TET C20 23 1.237 2.423 1.121 - 1TET C21 24 1.071 2.370 0.282 - 1TET C22 25 1.107 2.479 0.201 - 1TET H1 26 1.337 2.627 0.399 - 1TET H2 27 1.287 2.436 0.537 - 1TET H3 28 1.078 2.140 0.819 - 1TET H4 29 0.989 1.748 0.808 - 1TET H5 30 1.022 1.752 0.626 - 1TET H6 31 0.906 1.859 0.704 - 1TET H7 32 1.123 1.908 0.462 - 1TET H8 33 1.131 2.100 0.335 - 1TET H9 34 0.916 2.436 0.590 - 1TET H10 35 0.895 2.662 0.712 - 1TET H11 36 1.025 2.704 0.906 - 1TET H12 37 1.228 2.328 0.851 - 1TET H13 38 1.198 2.625 1.068 - 1TET H14 39 1.386 2.507 0.884 - 1TET H15 40 1.149 2.409 1.184 - 1TET H16 41 1.317 2.446 1.193 - 1TET H17 42 1.266 2.325 1.081 - 1TET H18 43 0.998 2.298 0.246 - 1TET H19 44 1.048 2.489 0.110 - 2TET C23 45 1.470 2.627 1.026 - 2TET O3 46 1.458 2.671 1.138 - 2TET C24 47 1.602 2.642 0.954 - 2TET C25 48 1.618 2.609 0.816 - 2TET C26 49 1.739 2.635 0.751 - 2TET C27 50 1.849 2.689 0.815 - 2TET C28 51 1.974 2.719 0.744 - 2TET C29 52 1.982 2.768 0.609 - 2TET C30 53 2.109 2.787 0.554 - 2TET C31 54 2.226 2.757 0.619 - 2TET O4 55 2.353 2.759 0.560 - 2TET C32 56 2.376 2.832 0.439 - 2TET C33 57 2.211 2.710 0.753 - 2TET C34 58 2.090 2.690 0.814 - 2TET C35 59 1.872 2.808 0.531 - 2TET C36 60 1.786 2.908 0.586 - 2TET C37 61 1.671 2.949 0.518 - 2TET C38 62 1.642 2.876 0.395 - 2TET C39 63 1.726 2.783 0.336 - 2TET C40 64 1.843 2.753 0.405 - 2TET C41 65 1.693 2.719 0.202 - 2TET N2 66 1.618 2.815 0.124 - 2TET C42 67 1.602 2.602 0.224 - 2TET C43 68 1.841 2.718 0.950 - 2TET C44 69 1.720 2.698 1.022 - 2TET H20 70 1.537 2.564 0.760 - 2TET H21 71 1.741 2.619 0.644 - 2TET H22 72 2.116 2.830 0.455 - 2TET H23 73 2.343 2.936 0.454 - 2TET H24 74 2.319 2.785 0.358 - 2TET H25 75 2.483 2.830 0.420 - 2TET H26 76 2.303 2.694 0.809 - 2TET H27 77 2.077 2.640 0.909 - 2TET H28 78 1.811 2.960 0.679 - 2TET H29 79 1.604 3.024 0.556 - 2TET H30 80 1.546 2.906 0.355 - 2TET H31 81 1.911 2.675 0.371 - 2TET H32 82 1.783 2.679 0.154 - 2TET H33 83 1.516 2.811 0.126 - 2TET H34 84 1.514 2.639 0.277 - 2TET H35 85 1.640 2.524 0.292 - 2TET H36 86 1.579 2.556 0.127 - 2TET H37 87 1.921 2.764 1.006 - 2TET H38 88 1.714 2.714 1.129 - 3TET C45 89 1.671 2.912 0.041 - 3TET O5 90 1.794 2.907 0.011 - 3TET C46 91 1.572 3.001 -0.027 - 3TET C47 92 1.600 3.036 -0.159 - 3TET C48 93 1.525 3.129 -0.232 - 3TET C49 94 1.407 3.171 -0.174 - 3TET C50 95 1.322 3.259 -0.256 - 3TET C51 96 1.283 3.241 -0.390 - 3TET C52 97 1.204 3.339 -0.448 - 3TET C53 98 1.170 3.455 -0.383 - 3TET O6 99 1.097 3.553 -0.446 - 3TET C54 100 1.069 3.673 -0.370 - 3TET C55 101 1.222 3.473 -0.252 - 3TET C56 102 1.295 3.372 -0.192 - 3TET C57 103 1.319 3.122 -0.474 - 3TET C58 104 1.301 2.991 -0.424 - 3TET C59 105 1.341 2.880 -0.503 - 3TET C60 106 1.384 2.900 -0.634 - 3TET C61 107 1.398 3.032 -0.686 - 3TET C62 108 1.360 3.136 -0.606 - 3TET C63 109 1.451 3.041 -0.832 - 3TET N3 110 1.516 3.167 -0.858 - 3TET C64 111 1.338 3.022 -0.931 - 3TET C65 112 1.376 3.143 -0.043 - 3TET C66 113 1.462 3.059 0.028 - 3TET H39 114 1.694 3.005 -0.201 - 3TET H40 115 1.561 3.167 -0.327 - 3TET H41 116 1.161 3.345 -0.546 - 3TET H42 117 1.023 3.746 -0.435 - 3TET H43 118 1.159 3.727 -0.337 - 3TET H44 119 1.007 3.654 -0.282 - 3TET H45 120 1.206 3.570 -0.206 - 3TET H46 121 1.329 3.384 -0.090 - 3TET H47 122 1.277 2.981 -0.319 - 3TET H48 123 1.337 2.777 -0.467 - 3TET H49 124 1.398 2.821 -0.706 - 3TET H50 125 1.364 3.235 -0.651 - 3TET H51 126 1.522 2.959 -0.839 - 3TET H52 127 1.458 3.251 -0.855 - 3TET H53 128 1.284 2.927 -0.920 - 3TET H54 129 1.386 3.024 -1.030 - 3TET H55 130 1.261 3.099 -0.921 - 3TET H56 131 1.285 3.170 0.009 - 3TET H57 132 1.453 3.045 0.135 - 4TET C67 133 1.632 3.182 -0.925 - 4TET O7 134 1.689 3.083 -0.971 - 4TET C68 135 1.692 3.317 -0.938 - 4TET C69 136 1.775 3.348 -1.045 - 4TET C70 137 1.853 3.467 -1.045 - 4TET C71 138 1.832 3.563 -0.940 - 4TET C72 139 1.907 3.692 -0.944 - 4TET C73 140 1.841 3.815 -0.971 - 4TET C74 141 1.918 3.932 -0.966 - 4TET C75 142 2.053 3.924 -0.940 - 4TET O8 143 2.145 4.029 -0.939 - 4TET C76 144 2.100 4.152 -1.008 - 4TET C77 145 2.118 3.805 -0.911 - 4TET C78 146 2.040 3.689 -0.915 - 4TET C79 147 1.692 3.826 -0.983 - 4TET C80 148 1.619 3.908 -0.900 - 4TET C81 149 1.479 3.918 -0.905 - 4TET C82 150 1.408 3.839 -0.995 - 4TET C83 151 1.475 3.749 -1.077 - 4TET C84 152 1.621 3.751 -1.075 - 4TET C85 153 1.395 3.646 -1.156 - 4TET N4 154 1.401 3.519 -1.092 - 4TET C86 155 1.434 3.642 -1.303 - 4TET C87 156 1.743 3.535 -0.839 - 4TET C88 157 1.674 3.409 -0.832 - 4TET H58 158 1.795 3.276 -1.123 - 4TET H59 159 1.916 3.493 -1.129 - 4TET H60 160 1.872 4.030 -0.969 - 4TET H61 161 2.027 4.206 -0.945 - 4TET H62 162 2.055 4.130 -1.105 - 4TET H63 163 2.184 4.219 -1.031 - 4TET H64 164 2.223 3.801 -0.891 - 4TET H65 165 2.085 3.596 -0.883 - 4TET H66 166 1.664 3.973 -0.826 - 4TET H67 167 1.430 3.981 -0.830 - 4TET H68 168 1.301 3.853 -1.002 - 4TET H69 169 1.678 3.687 -1.143 - 4TET H70 170 1.290 3.679 -1.154 - 4TET H71 171 1.492 3.497 -1.051 - 4TET H72 172 1.527 3.586 -1.317 - 4TET H73 173 1.447 3.742 -1.347 - 4TET H74 174 1.363 3.588 -1.366 - 4TET H75 175 1.742 3.603 -0.756 - 4TET H76 176 1.618 3.388 -0.741 - 5CAP C89 177 1.201 2.810 -0.054 - 5CAP O9 178 1.157 2.700 0.025 - 5CAP H77 179 1.162 2.899 -0.003 - 5CAP H78 180 1.162 2.801 -0.156 - 5CAP H79 181 1.310 2.821 -0.057 - 6CAP C90 182 1.074 3.478 -0.827 - 6CAP C91 183 1.058 3.451 -0.979 - 6CAP C92 184 0.936 3.537 -1.024 - 6CAP C93 185 1.015 3.304 -0.999 - 6CAP O10 186 1.172 3.502 -1.052 - 6CAP C94 187 1.297 3.461 -1.027 - 6CAP O11 188 1.329 3.375 -0.945 - 6CAP H80 189 1.153 3.420 -0.779 - 6CAP H81 190 0.983 3.456 -0.771 - 6CAP H82 191 1.092 3.584 -0.807 - 6CAP H83 192 0.955 3.643 -1.016 - 6CAP H84 193 0.848 3.508 -0.965 - 6CAP H85 194 0.917 3.509 -1.129 - 6CAP H86 195 1.006 3.284 -1.106 - 6CAP H87 196 1.090 3.236 -0.958 - 6CAP H88 197 0.920 3.281 -0.951 - 4.31670 4.31670 4.31670 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 31000.0 - 197 - 1TET C1 1 1.183 2.747 0.186 - 1TET O1 2 1.235 2.846 0.239 - 1TET C2 3 1.219 2.613 0.245 - 1TET C3 4 1.261 2.581 0.377 - 1TET C4 5 1.296 2.451 0.420 - 1TET C5 6 1.298 2.341 0.328 - 1TET C6 7 1.345 2.208 0.363 - 1TET C7 8 1.316 2.149 0.488 - 1TET C8 9 1.374 2.026 0.521 - 1TET C9 10 1.458 1.960 0.435 - 1TET O2 11 1.502 1.845 0.490 - 1TET C10 12 1.575 1.753 0.402 - 1TET C11 13 1.491 2.013 0.309 - 1TET C12 14 1.433 2.138 0.277 - 1TET C13 15 1.231 2.217 0.591 - 1TET C14 16 1.103 2.250 0.561 - 1TET C15 17 1.016 2.300 0.653 - 1TET C16 18 1.064 2.325 0.782 - 1TET C17 19 1.191 2.280 0.823 - 1TET C18 20 1.272 2.223 0.727 - 1TET C19 21 1.250 2.316 0.964 - 1TET N1 22 1.370 2.401 0.953 - 1TET C20 23 1.301 2.193 1.035 - 1TET C21 24 1.269 2.373 0.197 - 1TET C22 25 1.222 2.502 0.156 - 1TET H1 26 1.268 2.659 0.452 - 1TET H2 27 1.333 2.448 0.522 - 1TET H3 28 1.346 1.985 0.617 - 1TET H4 29 1.665 1.799 0.359 - 1TET H5 30 1.504 1.724 0.325 - 1TET H6 31 1.598 1.662 0.457 - 1TET H7 32 1.572 1.971 0.249 - 1TET H8 33 1.472 2.177 0.184 - 1TET H9 34 1.065 2.229 0.461 - 1TET H10 35 0.912 2.325 0.633 - 1TET H11 36 1.015 2.385 0.860 - 1TET H12 37 1.367 2.183 0.761 - 1TET H13 38 1.162 2.353 1.016 - 1TET H14 39 1.431 2.379 0.873 - 1TET H15 40 1.217 2.122 1.043 - 1TET H16 41 1.334 2.217 1.135 - 1TET H17 42 1.390 2.146 0.991 - 1TET H18 43 1.275 2.291 0.127 - 1TET H19 44 1.197 2.517 0.051 - 2TET C23 45 1.395 2.524 1.010 - 2TET O3 46 1.332 2.549 1.114 - 2TET C24 47 1.509 2.599 0.966 - 2TET C25 48 1.557 2.602 0.833 - 2TET C26 49 1.674 2.670 0.799 - 2TET C27 50 1.738 2.755 0.886 - 2TET C28 51 1.857 2.835 0.837 - 2TET C29 52 1.856 2.911 0.712 - 2TET C30 53 1.975 2.982 0.673 - 2TET C31 54 2.087 2.988 0.756 - 2TET O4 55 2.191 3.077 0.723 - 2TET C32 56 2.299 3.112 0.813 - 2TET C33 57 2.086 2.926 0.878 - 2TET C34 58 1.973 2.845 0.918 - 2TET C35 59 1.734 2.914 0.630 - 2TET C36 60 1.619 2.970 0.679 - 2TET C37 61 1.500 2.977 0.598 - 2TET C38 62 1.510 2.933 0.469 - 2TET C39 63 1.628 2.881 0.408 - 2TET C40 64 1.741 2.876 0.490 - 2TET C41 65 1.631 2.844 0.268 - 2TET N2 66 1.531 2.921 0.189 - 2TET C42 67 1.590 2.697 0.257 - 2TET C43 68 1.697 2.749 1.021 - 2TET C44 69 1.591 2.671 1.057 - 2TET H20 70 1.504 2.555 0.751 - 2TET H21 71 1.696 2.663 0.692 - 2TET H22 72 1.983 3.042 0.584 - 2TET H23 73 2.358 3.190 0.761 - 2TET H24 74 2.369 3.032 0.837 - 2TET H25 75 2.260 3.152 0.906 - 2TET H26 76 2.164 2.946 0.951 - 2TET H27 77 1.976 2.793 1.013 - 2TET H28 78 1.616 2.996 0.784 - 2TET H29 79 1.408 3.021 0.636 - 2TET H30 80 1.422 2.935 0.403 - 2TET H31 81 1.834 2.841 0.445 - 2TET H32 82 1.734 2.843 0.232 - 2TET H33 83 1.430 2.905 0.197 - 2TET H34 84 1.482 2.690 0.249 - 2TET H35 85 1.628 2.635 0.340 - 2TET H36 86 1.642 2.654 0.170 - 2TET H37 87 1.751 2.811 1.090 - 2TET H38 88 1.559 2.682 1.160 - 3TET C45 89 1.566 3.008 0.084 - 3TET O5 90 1.683 3.011 0.061 - 3TET C46 91 1.465 3.090 0.015 - 3TET C47 92 1.500 3.132 -0.121 - 3TET C48 93 1.419 3.211 -0.202 - 3TET C49 94 1.298 3.264 -0.155 - 3TET C50 95 1.217 3.353 -0.239 - 3TET C51 96 1.177 3.327 -0.375 - 3TET C52 97 1.103 3.415 -0.448 - 3TET C53 98 1.061 3.533 -0.390 - 3TET O6 99 0.980 3.616 -0.472 - 3TET C54 100 0.943 3.742 -0.415 - 3TET C55 101 1.094 3.562 -0.263 - 3TET C56 102 1.176 3.482 -0.187 - 3TET C57 103 1.213 3.200 -0.441 - 3TET C58 104 1.189 3.079 -0.367 - 3TET C59 105 1.215 2.959 -0.432 - 3TET C60 106 1.256 2.958 -0.561 - 3TET C61 107 1.271 3.073 -0.642 - 3TET C62 108 1.249 3.200 -0.574 - 3TET C63 109 1.321 3.061 -0.789 - 3TET N3 110 1.421 3.163 -0.819 - 3TET C64 111 1.200 3.074 -0.881 - 3TET C65 112 1.261 3.226 -0.022 - 3TET C66 113 1.342 3.138 0.061 - 3TET H39 114 1.595 3.111 -0.170 - 3TET H40 115 1.455 3.238 -0.300 - 3TET H41 116 1.078 3.397 -0.553 - 3TET H42 117 1.029 3.807 -0.397 - 3TET H43 118 0.885 3.726 -0.324 - 3TET H44 119 0.880 3.796 -0.487 - 3TET H45 120 1.048 3.646 -0.213 - 3TET H46 121 1.199 3.509 -0.085 - 3TET H47 122 1.145 3.075 -0.268 - 3TET H48 123 1.201 2.861 -0.389 - 3TET H49 124 1.275 2.858 -0.601 - 3TET H50 125 1.262 3.288 -0.638 - 3TET H51 126 1.357 2.959 -0.804 - 3TET H52 127 1.386 3.255 -0.847 - 3TET H53 128 1.114 3.022 -0.837 - 3TET H54 129 1.220 3.030 -0.979 - 3TET H55 130 1.181 3.180 -0.896 - 3TET H56 131 1.175 3.272 0.026 - 3TET H57 132 1.310 3.109 0.161 - 4TET C67 133 1.556 3.140 -0.835 - 4TET O7 134 1.602 3.025 -0.809 - 4TET C68 135 1.653 3.252 -0.867 - 4TET C69 136 1.772 3.221 -0.928 - 4TET C70 137 1.866 3.317 -0.958 - 4TET C71 138 1.832 3.451 -0.933 - 4TET C72 139 1.928 3.559 -0.968 - 4TET C73 140 1.889 3.673 -1.039 - 4TET C74 141 1.985 3.773 -1.069 - 4TET C75 142 2.116 3.751 -1.038 - 4TET O8 143 2.203 3.852 -1.067 - 4TET C76 144 2.335 3.862 -1.004 - 4TET C77 145 2.157 3.634 -0.971 - 4TET C78 146 2.059 3.547 -0.934 - 4TET C79 147 1.752 3.710 -1.081 - 4TET C80 148 1.703 3.840 -1.068 - 4TET C81 149 1.575 3.878 -1.099 - 4TET C82 150 1.490 3.781 -1.146 - 4TET C83 151 1.530 3.649 -1.162 - 4TET C84 152 1.660 3.618 -1.131 - 4TET C85 153 1.428 3.545 -1.214 - 4TET N4 154 1.417 3.453 -1.099 - 4TET C86 155 1.470 3.466 -1.338 - 4TET C87 156 1.715 3.482 -0.870 - 4TET C88 157 1.629 3.382 -0.830 - 4TET H58 158 1.784 3.116 -0.951 - 4TET H59 159 1.965 3.284 -0.987 - 4TET H60 160 1.959 3.861 -1.128 - 4TET H61 161 2.325 3.846 -0.896 - 4TET H62 162 2.372 3.961 -1.029 - 4TET H63 163 2.408 3.792 -1.046 - 4TET H64 164 2.262 3.625 -0.943 - 4TET H65 165 2.087 3.460 -0.875 - 4TET H66 166 1.768 3.918 -1.028 - 4TET H67 167 1.547 3.983 -1.085 - 4TET H68 168 1.388 3.814 -1.165 - 4TET H69 169 1.696 3.517 -1.142 - 4TET H70 170 1.336 3.601 -1.231 - 4TET H71 171 1.501 3.416 -1.055 - 4TET H72 172 1.573 3.427 -1.336 - 4TET H73 173 1.478 3.538 -1.421 - 4TET H74 174 1.402 3.385 -1.364 - 4TET H75 175 1.706 3.587 -0.845 - 4TET H76 176 1.537 3.406 -0.778 - 5CAP C89 177 1.038 2.881 0.040 - 5CAP O9 178 1.106 2.755 0.071 - 5CAP H77 179 1.037 2.887 -0.069 - 5CAP H78 180 1.084 2.968 0.087 - 5CAP H79 181 0.931 2.877 0.066 - 6CAP C90 182 1.139 3.669 -0.838 - 6CAP C91 183 1.103 3.575 -0.948 - 6CAP C92 184 0.995 3.645 -1.034 - 6CAP C93 185 1.035 3.451 -0.884 - 6CAP O10 186 1.208 3.547 -1.038 - 6CAP C94 187 1.312 3.470 -1.011 - 6CAP O11 188 1.339 3.418 -0.907 - 6CAP H80 189 1.175 3.763 -0.882 - 6CAP H81 190 1.214 3.626 -0.770 - 6CAP H82 191 1.050 3.696 -0.781 - 6CAP H83 192 1.031 3.737 -1.080 - 6CAP H84 193 0.907 3.664 -0.973 - 6CAP H85 194 0.972 3.576 -1.116 - 6CAP H86 195 0.940 3.483 -0.840 - 6CAP H87 196 1.014 3.381 -0.965 - 6CAP H88 197 1.094 3.406 -0.804 - 4.32107 4.32107 4.32107 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 31800.0 - 197 - 1TET C1 1 1.172 2.815 0.080 - 1TET O1 2 1.235 2.919 0.100 - 1TET C2 3 1.242 2.686 0.108 - 1TET C3 4 1.335 2.670 0.212 - 1TET C4 5 1.399 2.546 0.236 - 1TET C5 6 1.364 2.434 0.157 - 1TET C6 7 1.434 2.301 0.183 - 1TET C7 8 1.445 2.248 0.311 - 1TET C8 9 1.525 2.136 0.330 - 1TET C9 10 1.593 2.064 0.230 - 1TET O2 11 1.680 1.958 0.247 - 1TET C10 12 1.677 1.895 0.373 - 1TET C11 13 1.574 2.121 0.097 - 1TET C12 14 1.503 2.238 0.076 - 1TET C13 15 1.364 2.292 0.428 - 1TET C14 16 1.229 2.328 0.409 - 1TET C15 17 1.151 2.361 0.516 - 1TET C16 18 1.204 2.370 0.645 - 1TET C17 19 1.339 2.350 0.669 - 1TET C18 20 1.416 2.309 0.559 - 1TET C19 21 1.400 2.371 0.801 - 1TET N1 22 1.463 2.501 0.790 - 1TET C20 23 1.499 2.254 0.834 - 1TET C21 24 1.278 2.454 0.048 - 1TET C22 25 1.221 2.573 0.030 - 1TET H1 26 1.363 2.749 0.282 - 1TET H2 27 1.475 2.541 0.313 - 1TET H3 28 1.536 2.101 0.433 - 1TET H4 29 1.579 1.847 0.385 - 1TET H5 30 1.697 1.965 0.455 - 1TET H6 31 1.757 1.821 0.386 - 1TET H7 32 1.615 2.069 0.012 - 1TET H8 33 1.495 2.270 -0.027 - 1TET H9 34 1.179 2.319 0.313 - 1TET H10 35 1.048 2.394 0.502 - 1TET H11 36 1.156 2.409 0.733 - 1TET H12 37 1.522 2.288 0.562 - 1TET H13 38 1.324 2.377 0.880 - 1TET H14 39 1.512 2.532 0.706 - 1TET H15 40 1.453 2.158 0.811 - 1TET H16 41 1.536 2.250 0.937 - 1TET H17 42 1.591 2.271 0.777 - 1TET H18 43 1.261 2.366 -0.014 - 1TET H19 44 1.143 2.582 -0.046 - 2TET C23 45 1.479 2.595 0.894 - 2TET O3 46 1.463 2.559 1.009 - 2TET C24 47 1.520 2.732 0.869 - 2TET C25 48 1.566 2.773 0.741 - 2TET C26 49 1.611 2.909 0.726 - 2TET C27 50 1.616 3.000 0.837 - 2TET C28 51 1.672 3.135 0.821 - 2TET C29 52 1.645 3.210 0.701 - 2TET C30 53 1.699 3.338 0.690 - 2TET C31 54 1.791 3.388 0.782 - 2TET O4 55 1.865 3.505 0.775 - 2TET C32 56 1.870 3.570 0.649 - 2TET C33 57 1.804 3.326 0.907 - 2TET C34 58 1.748 3.200 0.929 - 2TET C35 59 1.555 3.164 0.601 - 2TET C36 60 1.424 3.135 0.636 - 2TET C37 61 1.336 3.082 0.535 - 2TET C38 62 1.381 3.069 0.402 - 2TET C39 63 1.511 3.111 0.363 - 2TET C40 64 1.590 3.152 0.470 - 2TET C41 65 1.560 3.100 0.221 - 2TET N2 66 1.461 3.134 0.124 - 2TET C42 67 1.596 2.950 0.205 - 2TET C43 68 1.554 2.963 0.958 - 2TET C44 69 1.510 2.828 0.973 - 2TET H20 70 1.564 2.707 0.655 - 2TET H21 71 1.658 2.932 0.631 - 2TET H22 72 1.671 3.399 0.606 - 2TET H23 73 1.775 3.611 0.615 - 2TET H24 74 1.907 3.501 0.572 - 2TET H25 75 1.940 3.654 0.650 - 2TET H26 76 1.864 3.369 0.985 - 2TET H27 77 1.765 3.147 1.023 - 2TET H28 78 1.390 3.150 0.738 - 2TET H29 79 1.233 3.053 0.556 - 2TET H30 80 1.301 3.042 0.333 - 2TET H31 81 1.695 3.177 0.452 - 2TET H32 82 1.647 3.163 0.200 - 2TET H33 83 1.371 3.089 0.141 - 2TET H34 84 1.651 2.932 0.113 - 2TET H35 85 1.502 2.896 0.190 - 2TET H36 86 1.652 2.906 0.288 - 2TET H37 87 1.554 3.023 1.047 - 2TET H38 88 1.476 2.794 1.069 - 3TET C45 89 1.482 3.195 0.004 - 3TET O5 90 1.595 3.230 -0.031 - 3TET C46 91 1.364 3.209 -0.092 - 3TET C47 92 1.383 3.224 -0.228 - 3TET C48 93 1.277 3.234 -0.320 - 3TET C49 94 1.149 3.238 -0.270 - 3TET C50 95 1.029 3.246 -0.358 - 3TET C51 96 0.997 3.159 -0.459 - 3TET C52 97 0.887 3.188 -0.545 - 3TET C53 98 0.809 3.305 -0.529 - 3TET O6 99 0.716 3.328 -0.628 - 3TET C54 100 0.672 3.462 -0.650 - 3TET C55 101 0.832 3.386 -0.420 - 3TET C56 102 0.943 3.357 -0.338 - 3TET C57 103 1.077 3.044 -0.486 - 3TET C58 104 1.105 2.948 -0.387 - 3TET C59 105 1.180 2.837 -0.415 - 3TET C60 106 1.236 2.826 -0.541 - 3TET C61 107 1.224 2.922 -0.634 - 3TET C62 108 1.141 3.031 -0.609 - 3TET C63 109 1.289 2.917 -0.773 - 3TET N3 110 1.419 2.985 -0.771 - 3TET C64 111 1.207 2.966 -0.893 - 3TET C65 112 1.121 3.230 -0.132 - 3TET C66 113 1.232 3.212 -0.043 - 3TET H39 114 1.487 3.220 -0.262 - 3TET H40 115 1.295 3.247 -0.427 - 3TET H41 116 0.876 3.126 -0.633 - 3TET H42 117 0.598 3.495 -0.575 - 3TET H43 118 0.621 3.459 -0.747 - 3TET H44 119 0.760 3.526 -0.658 - 3TET H45 120 0.767 3.468 -0.390 - 3TET H46 121 0.969 3.433 -0.264 - 3TET H47 122 1.056 2.953 -0.290 - 3TET H48 123 1.195 2.768 -0.333 - 3TET H49 124 1.295 2.737 -0.556 - 3TET H50 125 1.132 3.111 -0.680 - 3TET H51 126 1.305 2.812 -0.797 - 3TET H52 127 1.421 3.077 -0.727 - 3TET H53 128 1.243 2.921 -0.985 - 3TET H54 129 1.220 3.075 -0.893 - 3TET H55 130 1.101 2.944 -0.877 - 3TET H56 131 1.021 3.233 -0.094 - 3TET H57 132 1.216 3.197 0.063 - 4TET C67 133 1.517 2.963 -0.860 - 4TET O7 134 1.508 2.882 -0.952 - 4TET C68 135 1.649 3.035 -0.843 - 4TET C69 136 1.755 3.000 -0.932 - 4TET C70 137 1.878 3.064 -0.918 - 4TET C71 138 1.906 3.158 -0.822 - 4TET C72 139 2.045 3.212 -0.813 - 4TET C73 140 2.067 3.346 -0.775 - 4TET C74 141 2.198 3.393 -0.761 - 4TET C75 142 2.310 3.316 -0.792 - 4TET O8 143 2.442 3.352 -0.779 - 4TET C76 144 2.463 3.491 -0.763 - 4TET C77 145 2.289 3.181 -0.825 - 4TET C78 146 2.160 3.127 -0.832 - 4TET C79 147 1.966 3.445 -0.733 - 4TET C80 148 1.980 3.512 -0.605 - 4TET C81 149 1.890 3.614 -0.570 - 4TET C82 150 1.779 3.639 -0.646 - 4TET C83 151 1.755 3.560 -0.759 - 4TET C84 152 1.849 3.470 -0.807 - 4TET C85 153 1.628 3.581 -0.832 - 4TET N4 154 1.559 3.453 -0.847 - 4TET C86 155 1.644 3.642 -0.969 - 4TET C87 156 1.804 3.188 -0.734 - 4TET C88 157 1.676 3.127 -0.742 - 4TET H58 158 1.746 2.923 -1.009 - 4TET H59 159 1.957 3.035 -0.987 - 4TET H60 160 2.217 3.493 -0.723 - 4TET H61 161 2.448 3.521 -0.659 - 4TET H62 162 2.404 3.552 -0.832 - 4TET H63 163 2.566 3.517 -0.791 - 4TET H64 164 2.377 3.120 -0.841 - 4TET H65 165 2.140 3.022 -0.850 - 4TET H66 166 2.063 3.489 -0.538 - 4TET H67 167 1.901 3.667 -0.475 - 4TET H68 168 1.703 3.708 -0.617 - 4TET H69 169 1.838 3.417 -0.901 - 4TET H70 170 1.561 3.642 -0.771 - 4TET H71 171 1.618 3.379 -0.810 - 4TET H72 172 1.705 3.575 -1.031 - 4TET H73 173 1.697 3.739 -0.960 - 4TET H74 174 1.550 3.654 -1.024 - 4TET H75 175 1.830 3.257 -0.655 - 4TET H76 176 1.597 3.159 -0.675 - 5CAP C89 177 0.996 2.932 -0.022 - 5CAP O9 178 1.044 2.804 0.033 - 5CAP H77 179 0.918 2.916 -0.097 - 5CAP H78 180 1.075 2.982 -0.076 - 5CAP H79 181 0.957 2.999 0.056 - 6CAP C90 182 1.164 3.414 -0.672 - 6CAP C91 183 1.204 3.516 -0.777 - 6CAP C92 184 1.143 3.656 -0.736 - 6CAP C93 185 1.145 3.479 -0.914 - 6CAP O10 186 1.345 3.537 -0.792 - 6CAP C94 187 1.430 3.430 -0.815 - 6CAP O11 188 1.399 3.312 -0.813 - 6CAP H80 189 1.065 3.443 -0.637 - 6CAP H81 190 1.235 3.408 -0.589 - 6CAP H82 191 1.162 3.319 -0.727 - 6CAP H83 192 1.033 3.651 -0.733 - 6CAP H84 193 1.178 3.732 -0.806 - 6CAP H85 194 1.183 3.687 -0.639 - 6CAP H86 195 1.164 3.554 -0.991 - 6CAP H87 196 1.185 3.385 -0.953 - 6CAP H88 197 1.037 3.468 -0.903 - 4.33133 4.33133 4.33133 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32800.0 - 197 - 1TET C1 1 1.128 3.132 0.670 - 1TET O1 2 1.219 3.207 0.676 - 1TET C2 3 1.153 2.988 0.640 - 1TET C3 4 1.286 2.950 0.620 - 1TET C4 5 1.312 2.812 0.595 - 1TET C5 6 1.210 2.715 0.583 - 1TET C6 7 1.232 2.581 0.526 - 1TET C7 8 1.317 2.487 0.590 - 1TET C8 9 1.336 2.368 0.520 - 1TET C9 10 1.272 2.327 0.405 - 1TET O2 11 1.300 2.202 0.349 - 1TET C10 12 1.241 2.171 0.219 - 1TET C11 13 1.181 2.422 0.346 - 1TET C12 14 1.159 2.547 0.413 - 1TET C13 15 1.396 2.515 0.711 - 1TET C14 16 1.333 2.532 0.841 - 1TET C15 17 1.416 2.568 0.952 - 1TET C16 18 1.553 2.583 0.933 - 1TET C17 19 1.610 2.564 0.802 - 1TET C18 20 1.532 2.536 0.693 - 1TET C19 21 1.759 2.568 0.793 - 1TET N1 22 1.817 2.577 0.659 - 1TET C20 23 1.805 2.433 0.851 - 1TET C21 24 1.082 2.758 0.611 - 1TET C22 25 1.056 2.888 0.646 - 1TET H1 26 1.364 3.025 0.620 - 1TET H2 27 1.413 2.780 0.572 - 1TET H3 28 1.412 2.301 0.559 - 1TET H4 29 1.271 2.068 0.197 - 1TET H5 30 1.283 2.237 0.143 - 1TET H6 31 1.132 2.174 0.224 - 1TET H7 32 1.125 2.391 0.258 - 1TET H8 33 1.092 2.614 0.361 - 1TET H9 34 1.229 2.512 0.867 - 1TET H10 35 1.374 2.570 1.052 - 1TET H11 36 1.611 2.601 1.022 - 1TET H12 37 1.576 2.526 0.595 - 1TET H13 38 1.799 2.649 0.856 - 1TET H14 39 1.865 2.498 0.617 - 1TET H15 40 1.914 2.420 0.845 - 1TET H16 41 1.770 2.348 0.793 - 1TET H17 42 1.775 2.419 0.956 - 1TET H18 43 0.999 2.688 0.600 - 1TET H19 44 0.952 2.910 0.663 - 2TET C23 45 1.816 2.698 0.593 - 2TET O3 46 1.763 2.791 0.644 - 2TET C24 47 1.870 2.700 0.453 - 2TET C25 48 1.855 2.809 0.363 - 2TET C26 49 1.908 2.807 0.233 - 2TET C27 50 1.963 2.690 0.180 - 2TET C28 51 2.017 2.693 0.042 - 2TET C29 52 1.970 2.596 -0.055 - 2TET C30 53 2.024 2.594 -0.186 - 2TET C31 54 2.124 2.689 -0.226 - 2TET O4 55 2.192 2.691 -0.349 - 2TET C32 56 2.142 2.589 -0.439 - 2TET C33 57 2.164 2.780 -0.131 - 2TET C34 58 2.117 2.782 0.002 - 2TET C35 59 1.859 2.498 -0.028 - 2TET C36 60 1.880 2.361 -0.051 - 2TET C37 61 1.776 2.272 -0.036 - 2TET C38 62 1.655 2.310 0.016 - 2TET C39 63 1.634 2.442 0.056 - 2TET C40 64 1.732 2.537 0.024 - 2TET C41 65 1.502 2.491 0.118 - 2TET N2 66 1.434 2.579 0.024 - 2TET C42 67 1.529 2.569 0.252 - 2TET C43 68 1.978 2.585 0.267 - 2TET C44 69 1.935 2.591 0.398 - 2TET H20 70 1.802 2.901 0.386 - 2TET H21 71 1.903 2.901 0.178 - 2TET H22 72 1.987 2.511 -0.245 - 2TET H23 73 2.164 2.494 -0.390 - 2TET H24 74 2.197 2.601 -0.532 - 2TET H25 75 2.037 2.606 -0.466 - 2TET H26 76 2.236 2.857 -0.159 - 2TET H27 77 2.152 2.856 0.073 - 2TET H28 78 1.971 2.321 -0.091 - 2TET H29 79 1.787 2.171 -0.075 - 2TET H30 80 1.579 2.233 0.023 - 2TET H31 81 1.729 2.643 0.047 - 2TET H32 82 1.441 2.404 0.146 - 2TET H33 83 1.492 2.626 -0.046 - 2TET H34 84 1.432 2.608 0.287 - 2TET H35 85 1.611 2.640 0.243 - 2TET H36 86 1.574 2.500 0.323 - 2TET H37 87 2.024 2.489 0.241 - 2TET H38 88 1.937 2.501 0.456 - 3TET C45 89 1.305 2.566 -0.025 - 3TET O5 90 1.238 2.485 0.035 - 3TET C46 91 1.255 2.645 -0.133 - 3TET C47 92 1.313 2.770 -0.160 - 3TET C48 93 1.275 2.846 -0.272 - 3TET C49 94 1.167 2.800 -0.355 - 3TET C50 95 1.107 2.886 -0.452 - 3TET C51 96 1.182 2.950 -0.562 - 3TET C52 97 1.125 3.042 -0.639 - 3TET C53 98 0.993 3.091 -0.625 - 3TET O6 99 0.949 3.183 -0.718 - 3TET C54 100 0.811 3.213 -0.733 - 3TET C55 101 0.918 3.027 -0.525 - 3TET C56 102 0.977 2.931 -0.438 - 3TET C57 103 1.322 2.923 -0.587 - 3TET C58 104 1.364 2.785 -0.606 - 3TET C59 105 1.496 2.759 -0.620 - 3TET C60 106 1.587 2.863 -0.618 - 3TET C61 107 1.547 2.997 -0.612 - 3TET C62 108 1.413 3.023 -0.596 - 3TET C63 109 1.662 3.096 -0.621 - 3TET N3 110 1.620 3.216 -0.562 - 3TET C64 111 1.693 3.126 -0.773 - 3TET C65 112 1.106 2.672 -0.326 - 3TET C66 113 1.152 2.597 -0.214 - 3TET H39 114 1.381 2.817 -0.090 - 3TET H40 115 1.313 2.947 -0.282 - 3TET H41 116 1.180 3.101 -0.711 - 3TET H42 117 0.776 3.264 -0.643 - 3TET H43 118 0.753 3.120 -0.743 - 3TET H44 119 0.797 3.269 -0.826 - 3TET H45 120 0.814 3.055 -0.509 - 3TET H46 121 0.911 2.892 -0.361 - 3TET H47 122 1.298 2.700 -0.603 - 3TET H48 123 1.540 2.660 -0.618 - 3TET H49 124 1.692 2.835 -0.632 - 3TET H50 125 1.373 3.125 -0.586 - 3TET H51 126 1.751 3.053 -0.576 - 3TET H52 127 1.551 3.271 -0.614 - 3TET H53 128 1.746 3.041 -0.818 - 3TET H54 129 1.758 3.213 -0.776 - 3TET H55 130 1.603 3.144 -0.833 - 3TET H56 131 1.014 2.633 -0.369 - 3TET H57 132 1.103 2.504 -0.191 - 4TET C67 133 1.679 3.285 -0.455 - 4TET O7 134 1.777 3.230 -0.405 - 4TET C68 135 1.651 3.426 -0.425 - 4TET C69 136 1.739 3.503 -0.343 - 4TET C70 137 1.710 3.637 -0.316 - 4TET C71 138 1.590 3.700 -0.361 - 4TET C72 139 1.556 3.840 -0.325 - 4TET C73 140 1.489 3.931 -0.411 - 4TET C74 141 1.466 4.065 -0.361 - 4TET C75 142 1.503 4.109 -0.232 - 4TET O8 143 1.486 4.236 -0.189 - 4TET C76 144 1.424 4.329 -0.274 - 4TET C77 145 1.569 4.021 -0.152 - 4TET C78 146 1.599 3.894 -0.200 - 4TET C79 147 1.438 3.898 -0.549 - 4TET C80 148 1.306 3.931 -0.581 - 4TET C81 149 1.254 3.899 -0.706 - 4TET C82 150 1.333 3.833 -0.798 - 4TET C83 151 1.465 3.798 -0.771 - 4TET C84 152 1.520 3.830 -0.645 - 4TET C85 153 1.537 3.715 -0.871 - 4TET N4 154 1.555 3.582 -0.826 - 4TET C86 155 1.686 3.765 -0.894 - 4TET C87 156 1.501 3.620 -0.428 - 4TET C88 157 1.526 3.486 -0.454 - 4TET H58 158 1.832 3.461 -0.306 - 4TET H59 159 1.784 3.689 -0.257 - 4TET H60 160 1.416 4.139 -0.423 - 4TET H61 161 1.325 4.295 -0.304 - 4TET H62 162 1.488 4.341 -0.363 - 4TET H63 163 1.419 4.430 -0.231 - 4TET H64 164 1.596 4.049 -0.052 - 4TET H65 165 1.651 3.829 -0.130 - 4TET H66 166 1.242 3.980 -0.510 - 4TET H67 167 1.153 3.926 -0.733 - 4TET H68 168 1.286 3.808 -0.894 - 4TET H69 169 1.623 3.807 -0.625 - 4TET H70 170 1.487 3.716 -0.968 - 4TET H71 171 1.637 3.559 -0.769 - 4TET H72 172 1.745 3.736 -0.808 - 4TET H73 173 1.685 3.874 -0.906 - 4TET H74 174 1.733 3.722 -0.984 - 4TET H75 175 1.403 3.662 -0.450 - 4TET H76 176 1.451 3.430 -0.510 - 5CAP C89 177 0.967 3.290 0.764 - 5CAP O9 178 0.997 3.161 0.697 - 5CAP H77 179 1.022 3.295 0.858 - 5CAP H78 180 0.860 3.296 0.784 - 5CAP H79 181 1.001 3.370 0.698 - 6CAP C90 182 1.208 3.412 -0.670 - 6CAP C91 183 1.211 3.451 -0.811 - 6CAP C92 184 1.088 3.540 -0.833 - 6CAP C93 185 1.218 3.337 -0.913 - 6CAP O10 186 1.323 3.538 -0.839 - 6CAP C94 187 1.448 3.501 -0.808 - 6CAP O11 188 1.485 3.392 -0.764 - 6CAP H80 189 1.287 3.337 -0.659 - 6CAP H81 190 1.117 3.358 -0.639 - 6CAP H82 191 1.219 3.498 -0.604 - 6CAP H83 192 1.092 3.629 -0.770 - 6CAP H84 193 0.995 3.483 -0.818 - 6CAP H85 194 1.085 3.569 -0.938 - 6CAP H86 195 1.222 3.378 -1.014 - 6CAP H87 196 1.302 3.272 -0.889 - 6CAP H88 197 1.127 3.274 -0.909 - 4.33255 4.33255 4.33255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 35400.0 - 197 - 1TET C1 1 0.809 3.061 0.251 - 1TET O1 2 0.852 3.149 0.180 - 1TET C2 3 0.905 2.971 0.315 - 1TET C3 4 1.037 3.016 0.320 - 1TET C4 5 1.135 2.934 0.373 - 1TET C5 6 1.108 2.812 0.431 - 1TET C6 7 1.213 2.727 0.493 - 1TET C7 8 1.296 2.784 0.589 - 1TET C8 9 1.396 2.700 0.646 - 1TET C9 10 1.424 2.571 0.597 - 1TET O2 11 1.521 2.501 0.660 - 1TET C10 12 1.489 2.356 0.664 - 1TET C11 13 1.337 2.523 0.503 - 1TET C12 14 1.235 2.596 0.450 - 1TET C13 15 1.295 2.924 0.628 - 1TET C14 16 1.200 2.978 0.718 - 1TET C15 17 1.200 3.113 0.749 - 1TET C16 18 1.310 3.195 0.724 - 1TET C17 19 1.408 3.142 0.634 - 1TET C18 20 1.401 3.008 0.590 - 1TET C19 21 1.531 3.227 0.599 - 1TET N1 22 1.620 3.162 0.496 - 1TET C20 23 1.605 3.244 0.734 - 1TET C21 24 0.972 2.773 0.438 - 1TET C22 25 0.876 2.850 0.371 - 1TET H1 26 1.064 3.114 0.283 - 1TET H2 27 1.236 2.974 0.371 - 1TET H3 28 1.466 2.729 0.725 - 1TET H4 29 1.496 2.320 0.560 - 1TET H5 30 1.389 2.337 0.706 - 1TET H6 31 1.560 2.303 0.728 - 1TET H7 32 1.351 2.426 0.457 - 1TET H8 33 1.173 2.557 0.371 - 1TET H9 34 1.122 2.913 0.755 - 1TET H10 35 1.115 3.152 0.805 - 1TET H11 36 1.309 3.294 0.767 - 1TET H12 37 1.476 2.957 0.532 - 1TET H13 38 1.500 3.328 0.571 - 1TET H14 39 1.681 3.085 0.525 - 1TET H15 40 1.701 3.290 0.712 - 1TET H16 41 1.618 3.147 0.781 - 1TET H17 42 1.539 3.303 0.799 - 1TET H18 43 0.941 2.688 0.497 - 1TET H19 44 0.773 2.817 0.360 - 2TET C23 45 1.618 3.186 0.362 - 2TET O3 46 1.552 3.282 0.320 - 2TET C24 47 1.712 3.107 0.273 - 2TET C25 48 1.737 3.153 0.142 - 2TET C26 49 1.824 3.083 0.055 - 2TET C27 50 1.895 2.967 0.102 - 2TET C28 51 1.991 2.902 0.011 - 2TET C29 52 2.005 2.761 -0.001 - 2TET C30 53 2.107 2.712 -0.079 - 2TET C31 54 2.190 2.791 -0.157 - 2TET O4 55 2.287 2.752 -0.242 - 2TET C32 56 2.308 2.616 -0.281 - 2TET C33 57 2.174 2.926 -0.147 - 2TET C34 58 2.083 2.983 -0.061 - 2TET C35 59 1.914 2.667 0.064 - 2TET C36 60 1.962 2.554 0.137 - 2TET C37 61 1.867 2.470 0.201 - 2TET C38 62 1.736 2.499 0.191 - 2TET C39 63 1.686 2.602 0.119 - 2TET C40 64 1.778 2.685 0.063 - 2TET C41 65 1.536 2.632 0.110 - 2TET N2 66 1.498 2.654 -0.034 - 2TET C42 67 1.499 2.749 0.199 - 2TET C43 68 1.869 2.925 0.238 - 2TET C44 69 1.779 2.993 0.322 - 2TET H20 70 1.692 3.243 0.102 - 2TET H21 71 1.834 3.110 -0.050 - 2TET H22 72 2.126 2.606 -0.089 - 2TET H23 73 2.231 2.574 -0.347 - 2TET H24 74 2.311 2.555 -0.190 - 2TET H25 75 2.406 2.599 -0.326 - 2TET H26 76 2.235 2.990 -0.211 - 2TET H27 77 2.088 3.091 -0.057 - 2TET H28 78 2.068 2.530 0.130 - 2TET H29 79 1.902 2.383 0.256 - 2TET H30 80 1.664 2.435 0.242 - 2TET H31 81 1.738 2.772 0.010 - 2TET H32 82 1.482 2.547 0.152 - 2TET H33 83 1.518 2.744 -0.074 - 2TET H34 84 1.555 2.839 0.173 - 2TET H35 85 1.528 2.717 0.299 - 2TET H36 86 1.392 2.775 0.196 - 2TET H37 87 1.914 2.830 0.267 - 2TET H38 88 1.767 2.965 0.427 - 3TET C45 89 1.415 2.571 -0.108 - 3TET O5 90 1.374 2.473 -0.053 - 3TET C46 91 1.360 2.620 -0.234 - 3TET C47 92 1.413 2.735 -0.299 - 3TET C48 93 1.356 2.780 -0.417 - 3TET C49 94 1.252 2.705 -0.480 - 3TET C50 95 1.190 2.745 -0.612 - 3TET C51 96 1.262 2.792 -0.727 - 3TET C52 97 1.192 2.823 -0.849 - 3TET C53 98 1.057 2.818 -0.858 - 3TET O6 99 1.004 2.852 -0.976 - 3TET C54 100 0.861 2.892 -0.991 - 3TET C55 101 0.983 2.779 -0.742 - 3TET C56 102 1.054 2.740 -0.624 - 3TET C57 103 1.413 2.801 -0.730 - 3TET C58 104 1.492 2.693 -0.698 - 3TET C59 105 1.632 2.697 -0.703 - 3TET C60 106 1.688 2.812 -0.760 - 3TET C61 107 1.611 2.920 -0.806 - 3TET C62 108 1.476 2.914 -0.782 - 3TET C63 109 1.682 3.044 -0.858 - 3TET N3 110 1.686 3.145 -0.745 - 3TET C64 111 1.600 3.109 -0.969 - 3TET C65 112 1.198 2.589 -0.421 - 3TET C66 113 1.250 2.551 -0.294 - 3TET H39 114 1.502 2.789 -0.268 - 3TET H40 115 1.391 2.869 -0.468 - 3TET H41 116 1.254 2.861 -0.930 - 3TET H42 117 0.789 2.811 -0.979 - 3TET H43 118 0.845 2.932 -1.093 - 3TET H44 119 0.834 2.963 -0.913 - 3TET H45 120 0.876 2.773 -0.754 - 3TET H46 121 0.997 2.701 -0.541 - 3TET H47 122 1.441 2.607 -0.653 - 3TET H48 123 1.692 2.614 -0.670 - 3TET H49 124 1.795 2.821 -0.770 - 3TET H50 125 1.411 2.993 -0.819 - 3TET H51 126 1.780 3.016 -0.897 - 3TET H52 127 1.596 3.179 -0.711 - 3TET H53 128 1.566 3.033 -1.040 - 3TET H54 129 1.650 3.195 -1.017 - 3TET H55 130 1.512 3.154 -0.922 - 3TET H56 131 1.119 2.531 -0.467 - 3TET H57 132 1.212 2.464 -0.242 - 4TET C67 133 1.796 3.189 -0.677 - 4TET O7 134 1.908 3.145 -0.707 - 4TET C68 135 1.777 3.272 -0.552 - 4TET C69 136 1.858 3.383 -0.532 - 4TET C70 137 1.852 3.454 -0.411 - 4TET C71 138 1.751 3.412 -0.313 - 4TET C72 139 1.741 3.487 -0.181 - 4TET C73 140 1.623 3.540 -0.126 - 4TET C74 141 1.629 3.603 0.003 - 4TET C75 142 1.747 3.616 0.068 - 4TET O8 143 1.742 3.686 0.186 - 4TET C76 144 1.865 3.712 0.255 - 4TET C77 145 1.866 3.568 0.012 - 4TET C78 146 1.863 3.503 -0.113 - 4TET C79 147 1.493 3.540 -0.197 - 4TET C80 148 1.376 3.509 -0.130 - 4TET C81 149 1.251 3.511 -0.189 - 4TET C82 150 1.234 3.546 -0.323 - 4TET C83 151 1.350 3.577 -0.400 - 4TET C84 152 1.476 3.577 -0.332 - 4TET C85 153 1.342 3.596 -0.554 - 4TET N4 154 1.400 3.485 -0.625 - 4TET C86 155 1.430 3.713 -0.592 - 4TET C87 156 1.669 3.305 -0.336 - 4TET C88 157 1.687 3.235 -0.453 - 4TET H58 158 1.931 3.412 -0.607 - 4TET H59 159 1.924 3.532 -0.387 - 4TET H60 160 1.539 3.636 0.055 - 4TET H61 161 1.943 3.749 0.189 - 4TET H62 162 1.896 3.621 0.308 - 4TET H63 163 1.840 3.787 0.332 - 4TET H64 164 1.962 3.582 0.060 - 4TET H65 165 1.957 3.464 -0.151 - 4TET H66 166 1.388 3.484 -0.024 - 4TET H67 167 1.167 3.483 -0.126 - 4TET H68 168 1.138 3.534 -0.371 - 4TET H69 169 1.571 3.611 -0.373 - 4TET H70 170 1.237 3.610 -0.580 - 4TET H71 171 1.502 3.483 -0.629 - 4TET H72 172 1.534 3.679 -0.583 - 4TET H73 173 1.408 3.799 -0.528 - 4TET H74 174 1.424 3.739 -0.698 - 4TET H75 175 1.597 3.274 -0.261 - 4TET H76 176 1.622 3.148 -0.458 - 5CAP C89 177 0.591 3.136 0.235 - 5CAP O9 178 0.684 3.048 0.297 - 5CAP H77 179 0.626 3.238 0.253 - 5CAP H78 180 0.492 3.126 0.281 - 5CAP H79 181 0.585 3.121 0.126 - 6CAP C90 182 1.182 3.114 -0.537 - 6CAP C91 183 1.139 3.231 -0.632 - 6CAP C92 184 0.991 3.264 -0.606 - 6CAP C93 185 1.145 3.177 -0.781 - 6CAP O10 186 1.207 3.357 -0.625 - 6CAP C94 187 1.342 3.362 -0.642 - 6CAP O11 188 1.413 3.278 -0.692 - 6CAP H80 189 1.101 3.040 -0.538 - 6CAP H81 190 1.191 3.143 -0.432 - 6CAP H82 191 1.272 3.062 -0.570 - 6CAP H83 192 0.931 3.173 -0.605 - 6CAP H84 193 0.964 3.334 -0.685 - 6CAP H85 194 0.978 3.320 -0.512 - 6CAP H86 195 1.121 3.251 -0.858 - 6CAP H87 196 1.240 3.131 -0.808 - 6CAP H88 197 1.072 3.096 -0.791 - 4.32486 4.32486 4.32486 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 35800.0 - 197 - 1TET C1 1 0.720 2.830 0.362 - 1TET O1 2 0.707 2.897 0.263 - 1TET C2 3 0.856 2.786 0.406 - 1TET C3 4 0.970 2.842 0.343 - 1TET C4 5 1.097 2.806 0.393 - 1TET C5 6 1.108 2.726 0.504 - 1TET C6 7 1.248 2.702 0.564 - 1TET C7 8 1.346 2.807 0.591 - 1TET C8 9 1.472 2.770 0.634 - 1TET C9 10 1.506 2.635 0.645 - 1TET O2 11 1.634 2.609 0.689 - 1TET C10 12 1.700 2.489 0.640 - 1TET C11 13 1.412 2.534 0.630 - 1TET C12 14 1.279 2.567 0.593 - 1TET C13 15 1.315 2.947 0.581 - 1TET C14 16 1.193 2.996 0.636 - 1TET C15 17 1.145 3.123 0.608 - 1TET C16 18 1.229 3.212 0.536 - 1TET C17 19 1.365 3.172 0.512 - 1TET C18 20 1.406 3.036 0.527 - 1TET C19 21 1.454 3.277 0.451 - 1TET N1 22 1.558 3.213 0.373 - 1TET C20 23 1.520 3.366 0.564 - 1TET C21 24 0.993 2.658 0.552 - 1TET C22 25 0.868 2.687 0.500 - 1TET H1 26 0.960 2.921 0.270 - 1TET H2 27 1.189 2.852 0.356 - 1TET H3 28 1.543 2.847 0.659 - 1TET H4 29 1.649 2.404 0.687 - 1TET H5 30 1.808 2.493 0.658 - 1TET H6 31 1.684 2.476 0.533 - 1TET H7 32 1.439 2.430 0.651 - 1TET H8 33 1.195 2.499 0.576 - 1TET H9 34 1.120 2.937 0.690 - 1TET H10 35 1.045 3.156 0.631 - 1TET H11 36 1.210 3.313 0.506 - 1TET H12 37 1.503 2.997 0.495 - 1TET H13 38 1.391 3.342 0.389 - 1TET H14 39 1.580 3.117 0.401 - 1TET H15 40 1.615 3.324 0.598 - 1TET H16 41 1.447 3.372 0.646 - 1TET H17 42 1.544 3.465 0.527 - 1TET H18 43 1.001 2.592 0.638 - 1TET H19 44 0.780 2.644 0.550 - 2TET C23 45 1.609 3.261 0.256 - 2TET O3 46 1.558 3.353 0.199 - 2TET C24 47 1.715 3.188 0.178 - 2TET C25 48 1.744 3.218 0.050 - 2TET C26 49 1.830 3.134 -0.021 - 2TET C27 50 1.898 3.030 0.043 - 2TET C28 51 1.993 2.937 -0.032 - 2TET C29 52 1.994 2.793 -0.027 - 2TET C30 53 2.086 2.729 -0.107 - 2TET C31 54 2.183 2.789 -0.185 - 2TET O4 55 2.274 2.719 -0.264 - 2TET C32 56 2.289 2.578 -0.239 - 2TET C33 57 2.179 2.924 -0.199 - 2TET C34 58 2.077 2.993 -0.129 - 2TET C35 59 1.908 2.720 0.067 - 2TET C36 60 1.954 2.604 0.135 - 2TET C37 61 1.869 2.522 0.201 - 2TET C38 62 1.730 2.549 0.203 - 2TET C39 63 1.680 2.663 0.139 - 2TET C40 64 1.772 2.743 0.070 - 2TET C41 65 1.530 2.679 0.136 - 2TET N2 66 1.486 2.696 -0.005 - 2TET C42 67 1.490 2.798 0.226 - 2TET C43 68 1.882 3.010 0.178 - 2TET C44 69 1.787 3.085 0.244 - 2TET H20 70 1.692 3.289 -0.012 - 2TET H21 71 1.832 3.148 -0.129 - 2TET H22 72 2.084 2.621 -0.099 - 2TET H23 73 2.206 2.530 -0.293 - 2TET H24 74 2.291 2.549 -0.135 - 2TET H25 75 2.383 2.548 -0.286 - 2TET H26 76 2.256 2.968 -0.262 - 2TET H27 77 2.075 3.101 -0.139 - 2TET H28 78 2.060 2.580 0.144 - 2TET H29 79 1.912 2.444 0.262 - 2TET H30 80 1.665 2.471 0.240 - 2TET H31 81 1.732 2.818 0.003 - 2TET H32 82 1.477 2.593 0.177 - 2TET H33 83 1.461 2.789 -0.037 - 2TET H34 84 1.526 2.892 0.182 - 2TET H35 85 1.534 2.777 0.324 - 2TET H36 86 1.382 2.811 0.241 - 2TET H37 87 1.936 2.933 0.231 - 2TET H38 88 1.770 3.061 0.348 - 3TET C45 89 1.452 2.586 -0.087 - 3TET O5 90 1.436 2.479 -0.034 - 3TET C46 91 1.399 2.607 -0.225 - 3TET C47 92 1.403 2.736 -0.283 - 3TET C48 93 1.349 2.759 -0.409 - 3TET C49 94 1.277 2.660 -0.476 - 3TET C50 95 1.201 2.696 -0.600 - 3TET C51 96 1.262 2.757 -0.714 - 3TET C52 97 1.177 2.798 -0.819 - 3TET C53 98 1.034 2.778 -0.814 - 3TET O6 99 0.950 2.803 -0.919 - 3TET C54 100 0.974 2.916 -1.003 - 3TET C55 101 0.980 2.716 -0.704 - 3TET C56 102 1.062 2.667 -0.603 - 3TET C57 103 1.407 2.768 -0.735 - 3TET C58 104 1.503 2.675 -0.693 - 3TET C59 105 1.639 2.695 -0.711 - 3TET C60 106 1.685 2.817 -0.761 - 3TET C61 107 1.598 2.918 -0.797 - 3TET C62 108 1.460 2.893 -0.787 - 3TET C63 109 1.656 3.040 -0.858 - 3TET N3 110 1.657 3.138 -0.753 - 3TET C64 111 1.585 3.074 -0.991 - 3TET C65 112 1.254 2.534 -0.418 - 3TET C66 113 1.331 2.503 -0.298 - 3TET H39 114 1.455 2.814 -0.228 - 3TET H40 115 1.353 2.860 -0.449 - 3TET H41 116 1.221 2.835 -0.910 - 3TET H42 117 0.972 3.005 -0.939 - 3TET H43 118 0.900 2.924 -1.084 - 3TET H44 119 1.072 2.908 -1.051 - 3TET H45 120 0.872 2.702 -0.700 - 3TET H46 121 1.007 2.614 -0.527 - 3TET H47 122 1.474 2.581 -0.647 - 3TET H48 123 1.708 2.621 -0.674 - 3TET H49 124 1.791 2.832 -0.777 - 3TET H50 125 1.392 2.970 -0.822 - 3TET H51 126 1.763 3.022 -0.879 - 3TET H52 127 1.573 3.156 -0.698 - 3TET H53 128 1.605 2.995 -1.064 - 3TET H54 129 1.618 3.168 -1.036 - 3TET H55 130 1.479 3.093 -0.976 - 3TET H56 131 1.191 2.460 -0.467 - 3TET H57 132 1.317 2.402 -0.261 - 4TET C67 133 1.770 3.198 -0.699 - 4TET O7 134 1.878 3.187 -0.758 - 4TET C68 135 1.764 3.278 -0.574 - 4TET C69 136 1.862 3.379 -0.561 - 4TET C70 137 1.869 3.457 -0.447 - 4TET C71 138 1.770 3.443 -0.347 - 4TET C72 139 1.777 3.531 -0.226 - 4TET C73 140 1.661 3.586 -0.165 - 4TET C74 141 1.676 3.658 -0.042 - 4TET C75 142 1.796 3.681 0.020 - 4TET O8 143 1.803 3.733 0.146 - 4TET C76 144 1.695 3.809 0.200 - 4TET C77 145 1.909 3.634 -0.043 - 4TET C78 146 1.896 3.562 -0.163 - 4TET C79 147 1.519 3.567 -0.218 - 4TET C80 148 1.409 3.538 -0.137 - 4TET C81 149 1.284 3.530 -0.192 - 4TET C82 150 1.262 3.545 -0.326 - 4TET C83 151 1.372 3.579 -0.410 - 4TET C84 152 1.500 3.591 -0.355 - 4TET C85 153 1.340 3.584 -0.557 - 4TET N4 154 1.390 3.461 -0.626 - 4TET C86 155 1.393 3.716 -0.613 - 4TET C87 156 1.674 3.340 -0.353 - 4TET C88 157 1.665 3.267 -0.473 - 4TET H58 158 1.939 3.391 -0.637 - 4TET H59 159 1.947 3.532 -0.437 - 4TET H60 160 1.582 3.697 -0.004 - 4TET H61 161 1.654 3.880 0.129 - 4TET H62 162 1.731 3.868 0.285 - 4TET H63 163 1.623 3.735 0.238 - 4TET H64 164 2.007 3.660 -0.004 - 4TET H65 165 1.982 3.520 -0.214 - 4TET H66 166 1.417 3.526 -0.030 - 4TET H67 167 1.198 3.508 -0.130 - 4TET H68 168 1.159 3.540 -0.358 - 4TET H69 169 1.587 3.611 -0.416 - 4TET H70 170 1.235 3.590 -0.586 - 4TET H71 171 1.490 3.461 -0.648 - 4TET H72 172 1.502 3.722 -0.609 - 4TET H73 173 1.348 3.802 -0.563 - 4TET H74 174 1.369 3.721 -0.720 - 4TET H75 175 1.596 3.326 -0.278 - 4TET H76 176 1.580 3.200 -0.488 - 5CAP C89 177 0.484 2.823 0.403 - 5CAP O9 178 0.614 2.790 0.439 - 5CAP H77 179 0.480 2.931 0.386 - 5CAP H78 180 0.416 2.794 0.485 - 5CAP H79 181 0.454 2.774 0.311 - 6CAP C90 182 1.250 3.155 -0.406 - 6CAP C91 183 1.151 3.201 -0.511 - 6CAP C92 184 1.022 3.234 -0.439 - 6CAP C93 185 1.129 3.098 -0.629 - 6CAP O10 186 1.207 3.325 -0.559 - 6CAP C94 187 1.334 3.337 -0.610 - 6CAP O11 188 1.402 3.247 -0.659 - 6CAP H80 189 1.294 3.234 -0.346 - 6CAP H81 190 1.338 3.105 -0.448 - 6CAP H82 191 1.197 3.083 -0.343 - 6CAP H83 192 0.981 3.138 -0.406 - 6CAP H84 193 0.945 3.283 -0.498 - 6CAP H85 194 1.034 3.296 -0.350 - 6CAP H86 195 1.065 3.145 -0.705 - 6CAP H87 196 1.228 3.079 -0.673 - 6CAP H88 197 1.078 3.010 -0.591 - 4.32032 4.32032 4.32032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36800.0 - 197 - 1TET C1 1 1.019 2.441 0.172 - 1TET O1 2 1.069 2.450 0.059 - 1TET C2 3 1.075 2.517 0.290 - 1TET C3 4 1.147 2.632 0.266 - 1TET C4 5 1.213 2.697 0.369 - 1TET C5 6 1.186 2.662 0.507 - 1TET C6 7 1.259 2.722 0.621 - 1TET C7 8 1.279 2.863 0.640 - 1TET C8 9 1.354 2.899 0.751 - 1TET C9 10 1.410 2.806 0.841 - 1TET O2 11 1.500 2.854 0.937 - 1TET C10 12 1.567 2.766 1.025 - 1TET C11 13 1.387 2.670 0.822 - 1TET C12 14 1.315 2.630 0.712 - 1TET C13 15 1.233 2.968 0.554 - 1TET C14 16 1.102 2.977 0.508 - 1TET C15 17 1.055 3.077 0.421 - 1TET C16 18 1.143 3.176 0.382 - 1TET C17 19 1.275 3.175 0.424 - 1TET C18 20 1.321 3.071 0.513 - 1TET C19 21 1.368 3.289 0.385 - 1TET N1 22 1.494 3.243 0.328 - 1TET C20 23 1.405 3.371 0.506 - 1TET C21 24 1.096 2.557 0.530 - 1TET C22 25 1.038 2.486 0.428 - 1TET H1 26 1.165 2.661 0.163 - 1TET H2 27 1.288 2.772 0.349 - 1TET H3 28 1.381 3.003 0.770 - 1TET H4 29 1.646 2.822 1.077 - 1TET H5 30 1.624 2.686 0.975 - 1TET H6 31 1.498 2.717 1.095 - 1TET H7 32 1.426 2.595 0.889 - 1TET H8 33 1.307 2.524 0.687 - 1TET H9 34 1.032 2.902 0.543 - 1TET H10 35 0.952 3.076 0.387 - 1TET H11 36 1.107 3.254 0.315 - 1TET H12 37 1.420 3.076 0.557 - 1TET H13 38 1.313 3.358 0.320 - 1TET H14 39 1.525 3.149 0.354 - 1TET H15 40 1.322 3.400 0.571 - 1TET H16 41 1.451 3.466 0.476 - 1TET H17 42 1.473 3.308 0.563 - 1TET H18 43 1.067 2.540 0.632 - 1TET H19 44 0.961 2.411 0.444 - 2TET C23 45 1.563 3.303 0.227 - 2TET O3 46 1.525 3.410 0.176 - 2TET C24 47 1.686 3.229 0.191 - 2TET C25 48 1.733 3.251 0.062 - 2TET C26 49 1.845 3.181 0.018 - 2TET C27 50 1.897 3.080 0.102 - 2TET C28 51 2.002 2.993 0.041 - 2TET C29 52 1.990 2.850 0.044 - 2TET C30 53 2.093 2.776 -0.010 - 2TET C31 54 2.208 2.837 -0.065 - 2TET O4 55 2.322 2.764 -0.105 - 2TET C32 56 2.331 2.625 -0.081 - 2TET C33 57 2.218 2.972 -0.070 - 2TET C34 58 2.114 3.050 -0.023 - 2TET C35 59 1.871 2.769 0.098 - 2TET C36 60 1.900 2.664 0.185 - 2TET C37 61 1.794 2.599 0.248 - 2TET C38 62 1.661 2.645 0.232 - 2TET C39 63 1.632 2.755 0.148 - 2TET C40 64 1.738 2.811 0.072 - 2TET C41 65 1.487 2.799 0.125 - 2TET N2 66 1.457 2.790 -0.021 - 2TET C42 67 1.460 2.937 0.172 - 2TET C43 68 1.849 3.057 0.231 - 2TET C44 69 1.743 3.133 0.276 - 2TET H20 70 1.684 3.327 0.002 - 2TET H21 71 1.878 3.190 -0.085 - 2TET H22 72 2.075 2.669 -0.008 - 2TET H23 73 2.249 2.570 -0.128 - 2TET H24 74 2.322 2.603 0.025 - 2TET H25 75 2.428 2.586 -0.114 - 2TET H26 76 2.299 3.019 -0.125 - 2TET H27 77 2.133 3.157 -0.025 - 2TET H28 78 2.003 2.631 0.194 - 2TET H29 79 1.804 2.519 0.321 - 2TET H30 80 1.582 2.594 0.288 - 2TET H31 81 1.715 2.886 -0.002 - 2TET H32 82 1.413 2.735 0.173 - 2TET H33 83 1.493 2.861 -0.084 - 2TET H34 84 1.515 3.012 0.114 - 2TET H35 85 1.498 2.951 0.274 - 2TET H36 86 1.353 2.959 0.169 - 2TET H37 87 1.881 2.981 0.301 - 2TET H38 88 1.707 3.118 0.376 - 3TET C45 89 1.402 2.678 -0.086 - 3TET O5 90 1.380 2.576 -0.019 - 3TET C46 91 1.356 2.682 -0.225 - 3TET C47 92 1.397 2.785 -0.314 - 3TET C48 93 1.361 2.787 -0.449 - 3TET C49 94 1.275 2.681 -0.501 - 3TET C50 95 1.222 2.693 -0.636 - 3TET C51 96 1.308 2.726 -0.748 - 3TET C52 97 1.252 2.739 -0.876 - 3TET C53 98 1.116 2.725 -0.897 - 3TET O6 99 1.050 2.757 -1.013 - 3TET C54 100 1.116 2.852 -1.101 - 3TET C55 101 1.033 2.693 -0.788 - 3TET C56 102 1.088 2.677 -0.661 - 3TET C57 103 1.455 2.748 -0.733 - 3TET C58 104 1.533 2.651 -0.672 - 3TET C59 105 1.663 2.677 -0.643 - 3TET C60 106 1.724 2.794 -0.678 - 3TET C61 107 1.653 2.891 -0.747 - 3TET C62 108 1.520 2.867 -0.772 - 3TET C63 109 1.721 3.014 -0.794 - 3TET N3 110 1.694 3.117 -0.695 - 3TET C64 111 1.664 3.074 -0.921 - 3TET C65 112 1.243 2.575 -0.418 - 3TET C66 113 1.277 2.582 -0.283 - 3TET H39 114 1.464 2.861 -0.274 - 3TET H40 115 1.401 2.864 -0.512 - 3TET H41 116 1.319 2.769 -0.957 - 3TET H42 117 1.054 2.863 -1.191 - 3TET H43 118 1.215 2.820 -1.132 - 3TET H44 119 1.129 2.950 -1.054 - 3TET H45 120 0.926 2.679 -0.798 - 3TET H46 121 1.022 2.661 -0.577 - 3TET H47 122 1.502 2.551 -0.644 - 3TET H48 123 1.720 2.593 -0.604 - 3TET H49 124 1.827 2.808 -0.646 - 3TET H50 125 1.461 2.937 -0.831 - 3TET H51 126 1.830 2.997 -0.805 - 3TET H52 127 1.597 3.138 -0.673 - 3TET H53 128 1.639 2.994 -0.990 - 3TET H54 129 1.737 3.141 -0.970 - 3TET H55 130 1.575 3.136 -0.903 - 3TET H56 131 1.181 2.491 -0.446 - 3TET H57 132 1.249 2.503 -0.214 - 4TET C67 133 1.784 3.212 -0.657 - 4TET O7 134 1.895 3.220 -0.709 - 4TET C68 135 1.762 3.302 -0.543 - 4TET C69 136 1.826 3.424 -0.533 - 4TET C70 137 1.805 3.508 -0.426 - 4TET C71 138 1.724 3.464 -0.321 - 4TET C72 139 1.716 3.546 -0.201 - 4TET C73 140 1.593 3.587 -0.146 - 4TET C74 141 1.595 3.658 -0.024 - 4TET C75 142 1.715 3.689 0.041 - 4TET O8 143 1.712 3.744 0.160 - 4TET C76 144 1.700 3.889 0.155 - 4TET C77 145 1.834 3.649 -0.022 - 4TET C78 146 1.832 3.586 -0.139 - 4TET C79 147 1.457 3.557 -0.195 - 4TET C80 148 1.350 3.509 -0.116 - 4TET C81 149 1.224 3.498 -0.172 - 4TET C82 150 1.199 3.519 -0.306 - 4TET C83 151 1.303 3.557 -0.390 - 4TET C84 152 1.431 3.580 -0.334 - 4TET C85 153 1.286 3.563 -0.538 - 4TET N4 154 1.366 3.456 -0.593 - 4TET C86 155 1.343 3.690 -0.601 - 4TET C87 156 1.663 3.342 -0.327 - 4TET C88 157 1.681 3.261 -0.435 - 4TET H58 158 1.891 3.462 -0.612 - 4TET H59 159 1.851 3.606 -0.416 - 4TET H60 160 1.504 3.689 0.028 - 4TET H61 161 1.650 3.919 0.063 - 4TET H62 162 1.796 3.939 0.165 - 4TET H63 163 1.636 3.932 0.233 - 4TET H64 164 1.925 3.677 0.030 - 4TET H65 165 1.925 3.554 -0.184 - 4TET H66 166 1.378 3.478 -0.016 - 4TET H67 167 1.149 3.460 -0.104 - 4TET H68 168 1.097 3.504 -0.337 - 4TET H69 169 1.514 3.616 -0.394 - 4TET H70 170 1.179 3.554 -0.557 - 4TET H71 171 1.468 3.468 -0.590 - 4TET H72 172 1.446 3.715 -0.571 - 4TET H73 173 1.283 3.776 -0.572 - 4TET H74 174 1.331 3.680 -0.710 - 4TET H75 175 1.601 3.311 -0.244 - 4TET H76 176 1.624 3.168 -0.438 - 5CAP C89 177 0.842 2.290 0.107 - 5CAP O9 178 0.911 2.364 0.209 - 5CAP H77 179 0.878 2.187 0.101 - 5CAP H78 180 0.848 2.339 0.009 - 5CAP H79 181 0.735 2.294 0.132 - 6CAP C90 182 1.150 3.081 -0.505 - 6CAP C91 183 1.125 3.174 -0.625 - 6CAP C92 184 0.980 3.214 -0.615 - 6CAP C93 185 1.140 3.099 -0.755 - 6CAP O10 186 1.190 3.308 -0.622 - 6CAP C94 187 1.326 3.325 -0.607 - 6CAP O11 188 1.410 3.237 -0.611 - 6CAP H80 189 1.128 2.975 -0.524 - 6CAP H81 190 1.095 3.126 -0.423 - 6CAP H82 191 1.256 3.077 -0.478 - 6CAP H83 192 0.912 3.129 -0.603 - 6CAP H84 193 0.951 3.279 -0.697 - 6CAP H85 194 0.974 3.279 -0.528 - 6CAP H86 195 1.242 3.101 -0.792 - 6CAP H87 196 1.098 2.999 -0.742 - 6CAP H88 197 1.073 3.147 -0.828 - 4.32175 4.32175 4.32175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 37000.0 - 197 - 1TET C1 1 0.988 2.118 1.403 - 1TET O1 2 0.913 2.155 1.493 - 1TET C2 3 1.118 2.185 1.394 - 1TET C3 4 1.217 2.153 1.301 - 1TET C4 5 1.341 2.215 1.289 - 1TET C5 6 1.371 2.322 1.368 - 1TET C6 7 1.507 2.391 1.356 - 1TET C7 8 1.569 2.430 1.236 - 1TET C8 9 1.685 2.500 1.241 - 1TET C9 10 1.751 2.522 1.359 - 1TET O2 11 1.859 2.601 1.350 - 1TET C10 12 1.946 2.613 1.474 - 1TET C11 13 1.694 2.480 1.482 - 1TET C12 14 1.574 2.413 1.480 - 1TET C13 15 1.504 2.418 1.095 - 1TET C14 16 1.367 2.448 1.077 - 1TET C15 17 1.308 2.433 0.952 - 1TET C16 18 1.383 2.387 0.845 - 1TET C17 19 1.518 2.353 0.860 - 1TET C18 20 1.579 2.372 0.991 - 1TET C19 21 1.600 2.302 0.743 - 1TET N1 22 1.624 2.417 0.660 - 1TET C20 23 1.536 2.194 0.655 - 1TET C21 24 1.276 2.360 1.469 - 1TET C22 25 1.154 2.293 1.478 - 1TET H1 26 1.195 2.068 1.236 - 1TET H2 27 1.412 2.164 1.225 - 1TET H3 28 1.733 2.537 1.150 - 1TET H4 29 1.893 2.682 1.541 - 1TET H5 30 2.039 2.663 1.443 - 1TET H6 31 1.967 2.517 1.519 - 1TET H7 32 1.739 2.505 1.577 - 1TET H8 33 1.534 2.381 1.575 - 1TET H9 34 1.310 2.482 1.164 - 1TET H10 35 1.202 2.447 0.934 - 1TET H11 36 1.334 2.376 0.750 - 1TET H12 37 1.684 2.350 0.996 - 1TET H13 38 1.696 2.264 0.781 - 1TET H14 39 1.538 2.465 0.636 - 1TET H15 40 1.487 2.113 0.709 - 1TET H16 41 1.616 2.159 0.590 - 1TET H17 42 1.459 2.234 0.588 - 1TET H18 43 1.304 2.445 1.530 - 1TET H19 44 1.083 2.326 1.553 - 2TET C23 45 1.742 2.446 0.591 - 2TET O3 46 1.841 2.375 0.613 - 2TET C24 47 1.758 2.556 0.491 - 2TET C25 48 1.883 2.581 0.433 - 2TET C26 49 1.900 2.674 0.328 - 2TET C27 50 1.793 2.759 0.295 - 2TET C28 51 1.820 2.862 0.195 - 2TET C29 52 1.726 2.884 0.089 - 2TET C30 53 1.739 2.999 0.006 - 2TET C31 54 1.839 3.089 0.025 - 2TET O4 55 1.839 3.196 -0.064 - 2TET C32 56 1.949 3.285 -0.062 - 2TET C33 57 1.939 3.061 0.122 - 2TET C34 58 1.930 2.949 0.203 - 2TET C35 59 1.608 2.796 0.062 - 2TET C36 60 1.636 2.662 0.043 - 2TET C37 61 1.532 2.575 0.007 - 2TET C38 62 1.403 2.631 -0.008 - 2TET C39 63 1.375 2.770 0.010 - 2TET C40 64 1.484 2.848 0.055 - 2TET C41 65 1.230 2.813 -0.020 - 2TET N2 66 1.219 2.842 -0.159 - 2TET C42 67 1.189 2.944 0.052 - 2TET C43 68 1.669 2.742 0.362 - 2TET C44 69 1.655 2.644 0.458 - 2TET H20 70 1.972 2.523 0.458 - 2TET H21 71 1.992 2.687 0.273 - 2TET H22 72 1.673 3.019 -0.078 - 2TET H23 73 2.034 3.236 -0.111 - 2TET H24 74 1.973 3.316 0.041 - 2TET H25 75 1.926 3.379 -0.112 - 2TET H26 76 2.027 3.124 0.133 - 2TET H27 77 2.005 2.920 0.277 - 2TET H28 78 1.735 2.619 0.051 - 2TET H29 79 1.564 2.474 -0.011 - 2TET H30 80 1.322 2.566 -0.036 - 2TET H31 81 1.471 2.956 0.064 - 2TET H32 82 1.168 2.727 0.011 - 2TET H33 83 1.263 2.921 -0.203 - 2TET H34 84 1.197 2.937 0.161 - 2TET H35 85 1.086 2.978 0.036 - 2TET H36 86 1.254 3.031 0.037 - 2TET H37 87 1.591 2.813 0.337 - 2TET H38 88 1.558 2.642 0.507 - 3TET C45 89 1.141 2.773 -0.250 - 3TET O5 90 1.080 2.673 -0.220 - 3TET C46 91 1.146 2.822 -0.392 - 3TET C47 92 1.230 2.924 -0.432 - 3TET C48 93 1.220 2.984 -0.561 - 3TET C49 94 1.120 2.930 -0.652 - 3TET C50 95 1.112 2.979 -0.789 - 3TET C51 96 1.217 2.995 -0.879 - 3TET C52 97 1.191 3.046 -1.009 - 3TET C53 98 1.058 3.082 -1.044 - 3TET O6 99 1.032 3.124 -1.174 - 3TET C54 100 0.909 3.190 -1.210 - 3TET C55 101 0.954 3.068 -0.951 - 3TET C56 102 0.984 3.017 -0.827 - 3TET C57 103 1.360 2.968 -0.841 - 3TET C58 104 1.399 2.851 -0.777 - 3TET C59 105 1.532 2.831 -0.758 - 3TET C60 106 1.632 2.924 -0.794 - 3TET C61 107 1.594 3.043 -0.846 - 3TET C62 108 1.461 3.060 -0.868 - 3TET C63 109 1.711 3.137 -0.883 - 3TET N3 110 1.681 3.258 -0.811 - 3TET C64 111 1.708 3.178 -1.034 - 3TET C65 112 1.042 2.826 -0.612 - 3TET C66 113 1.056 2.767 -0.487 - 3TET H39 114 1.304 2.971 -0.367 - 3TET H40 115 1.286 3.069 -0.577 - 3TET H41 116 1.270 3.065 -1.080 - 3TET H42 117 0.925 3.293 -1.179 - 3TET H43 118 0.817 3.146 -1.172 - 3TET H44 119 0.899 3.187 -1.319 - 3TET H45 120 0.849 3.090 -0.969 - 3TET H46 121 0.907 3.010 -0.751 - 3TET H47 122 1.319 2.786 -0.745 - 3TET H48 123 1.559 2.741 -0.704 - 3TET H49 124 1.732 2.906 -0.756 - 3TET H50 125 1.436 3.154 -0.915 - 3TET H51 126 1.805 3.095 -0.844 - 3TET H52 127 1.585 3.291 -0.815 - 3TET H53 128 1.731 3.098 -1.104 - 3TET H54 129 1.783 3.257 -1.045 - 3TET H55 130 1.610 3.217 -1.062 - 3TET H56 131 0.973 2.783 -0.684 - 3TET H57 132 0.993 2.686 -0.453 - 4TET C67 133 1.774 3.341 -0.746 - 4TET O7 134 1.887 3.303 -0.751 - 4TET C68 135 1.739 3.480 -0.704 - 4TET C69 136 1.832 3.573 -0.646 - 4TET C70 137 1.797 3.707 -0.625 - 4TET C71 138 1.665 3.743 -0.627 - 4TET C72 139 1.627 3.873 -0.583 - 4TET C73 140 1.553 3.972 -0.654 - 4TET C74 141 1.516 4.088 -0.576 - 4TET C75 142 1.535 4.103 -0.441 - 4TET O8 143 1.472 4.208 -0.377 - 4TET C76 144 1.537 4.266 -0.273 - 4TET C77 145 1.607 4.001 -0.374 - 4TET C78 146 1.654 3.891 -0.446 - 4TET C79 147 1.496 3.951 -0.791 - 4TET C80 148 1.371 3.989 -0.825 - 4TET C81 149 1.315 3.960 -0.950 - 4TET C82 150 1.395 3.900 -1.043 - 4TET C83 151 1.518 3.849 -1.013 - 4TET C84 152 1.570 3.877 -0.887 - 4TET C85 153 1.586 3.750 -1.109 - 4TET N4 154 1.587 3.618 -1.052 - 4TET C86 155 1.739 3.787 -1.124 - 4TET C87 156 1.572 3.654 -0.680 - 4TET C88 157 1.609 3.526 -0.717 - 4TET H58 158 1.931 3.535 -0.625 - 4TET H59 159 1.877 3.772 -0.590 - 4TET H60 160 1.454 4.162 -0.626 - 4TET H61 161 1.645 4.279 -0.285 - 4TET H62 162 1.506 4.208 -0.186 - 4TET H63 163 1.504 4.370 -0.260 - 4TET H64 164 1.620 4.014 -0.267 - 4TET H65 165 1.713 3.818 -0.392 - 4TET H66 166 1.307 4.027 -0.746 - 4TET H67 167 1.213 3.987 -0.971 - 4TET H68 168 1.351 3.879 -1.140 - 4TET H69 169 1.669 3.842 -0.860 - 4TET H70 170 1.550 3.753 -1.212 - 4TET H71 171 1.607 3.607 -0.954 - 4TET H72 172 1.787 3.770 -1.027 - 4TET H73 173 1.754 3.891 -1.151 - 4TET H74 174 1.791 3.722 -1.195 - 4TET H75 175 1.469 3.689 -0.689 - 4TET H76 176 1.530 3.466 -0.761 - 5CAP C89 177 0.808 1.998 1.303 - 5CAP O9 178 0.950 2.038 1.300 - 5CAP H77 179 0.754 2.090 1.326 - 5CAP H78 180 0.800 1.922 1.380 - 5CAP H79 181 0.772 1.961 1.206 - 6CAP C90 182 1.200 3.468 -1.209 - 6CAP C91 183 1.339 3.464 -1.271 - 6CAP C92 184 1.316 3.497 -1.419 - 6CAP C93 185 1.400 3.321 -1.275 - 6CAP O10 186 1.431 3.552 -1.208 - 6CAP C94 187 1.479 3.541 -1.080 - 6CAP O11 188 1.446 3.460 -0.994 - 6CAP H80 189 1.211 3.439 -1.104 - 6CAP H81 190 1.130 3.397 -1.254 - 6CAP H82 191 1.163 3.571 -1.206 - 6CAP H83 192 1.251 3.427 -1.472 - 6CAP H84 193 1.411 3.507 -1.473 - 6CAP H85 194 1.268 3.595 -1.427 - 6CAP H86 195 1.420 3.287 -1.173 - 6CAP H87 196 1.328 3.251 -1.317 - 6CAP H88 197 1.496 3.316 -1.328 - 4.31551 4.31551 4.31551 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 37200.0 - 197 - 1TET C1 1 1.042 2.422 0.090 - 1TET O1 2 1.130 2.434 0.003 - 1TET C2 3 1.057 2.499 0.225 - 1TET C3 4 1.167 2.585 0.256 - 1TET C4 5 1.176 2.644 0.386 - 1TET C5 6 1.075 2.626 0.479 - 1TET C6 7 1.084 2.685 0.615 - 1TET C7 8 1.114 2.820 0.647 - 1TET C8 9 1.119 2.862 0.783 - 1TET C9 10 1.093 2.773 0.891 - 1TET O2 11 1.104 2.829 1.016 - 1TET C10 12 1.117 2.742 1.132 - 1TET C11 13 1.062 2.640 0.854 - 1TET C12 14 1.057 2.603 0.722 - 1TET C13 15 1.135 2.928 0.536 - 1TET C14 16 1.051 2.946 0.431 - 1TET C15 17 1.071 3.047 0.338 - 1TET C16 18 1.170 3.142 0.355 - 1TET C17 19 1.259 3.132 0.463 - 1TET C18 20 1.238 3.023 0.552 - 1TET C19 21 1.359 3.241 0.476 - 1TET N1 22 1.479 3.206 0.395 - 1TET C20 23 1.402 3.271 0.624 - 1TET C21 24 0.962 2.547 0.451 - 1TET C22 25 0.957 2.488 0.326 - 1TET H1 26 1.248 2.598 0.186 - 1TET H2 27 1.259 2.710 0.411 - 1TET H3 28 1.138 2.965 0.810 - 1TET H4 29 1.121 2.808 1.219 - 1TET H5 30 1.210 2.685 1.122 - 1TET H6 31 1.035 2.670 1.138 - 1TET H7 32 1.053 2.566 0.934 - 1TET H8 33 1.040 2.497 0.703 - 1TET H9 34 0.968 2.880 0.408 - 1TET H10 35 1.015 3.042 0.245 - 1TET H11 36 1.180 3.212 0.273 - 1TET H12 37 1.301 3.017 0.641 - 1TET H13 38 1.308 3.325 0.430 - 1TET H14 39 1.540 3.133 0.433 - 1TET H15 40 1.319 3.307 0.684 - 1TET H16 41 1.481 3.345 0.616 - 1TET H17 42 1.444 3.177 0.664 - 1TET H18 43 0.882 2.534 0.524 - 1TET H19 44 0.870 2.425 0.308 - 2TET C23 45 1.508 3.250 0.265 - 2TET O3 46 1.430 3.316 0.205 - 2TET C24 47 1.628 3.191 0.194 - 2TET C25 48 1.644 3.199 0.058 - 2TET C26 49 1.753 3.140 -0.004 - 2TET C27 50 1.845 3.069 0.070 - 2TET C28 51 1.957 2.999 0.007 - 2TET C29 52 1.990 2.862 0.038 - 2TET C30 53 2.109 2.806 -0.015 - 2TET C31 54 2.196 2.886 -0.097 - 2TET O4 55 2.307 2.820 -0.150 - 2TET C32 56 2.354 2.872 -0.277 - 2TET C33 57 2.161 3.022 -0.120 - 2TET C34 58 2.047 3.074 -0.070 - 2TET C35 59 1.899 2.779 0.124 - 2TET C36 60 1.955 2.694 0.218 - 2TET C37 61 1.874 2.603 0.288 - 2TET C38 62 1.738 2.603 0.267 - 2TET C39 63 1.685 2.689 0.177 - 2TET C40 64 1.764 2.779 0.103 - 2TET C41 65 1.534 2.706 0.151 - 2TET N2 66 1.498 2.715 0.008 - 2TET C42 67 1.485 2.825 0.238 - 2TET C43 68 1.838 3.067 0.210 - 2TET C44 69 1.726 3.128 0.270 - 2TET H20 70 1.572 3.262 0.005 - 2TET H21 71 1.767 3.151 -0.111 - 2TET H22 72 2.136 2.702 -0.004 - 2TET H23 73 2.270 2.884 -0.346 - 2TET H24 74 2.423 2.800 -0.321 - 2TET H25 75 2.400 2.970 -0.260 - 2TET H26 76 2.224 3.087 -0.179 - 2TET H27 77 2.038 3.182 -0.077 - 2TET H28 78 2.061 2.685 0.238 - 2TET H29 79 1.929 2.534 0.351 - 2TET H30 80 1.672 2.537 0.323 - 2TET H31 81 1.715 2.847 0.034 - 2TET H32 82 1.485 2.622 0.201 - 2TET H33 83 1.472 2.803 -0.038 - 2TET H34 84 1.508 2.926 0.202 - 2TET H35 85 1.526 2.814 0.339 - 2TET H36 86 1.376 2.829 0.244 - 2TET H37 87 1.922 3.025 0.263 - 2TET H38 88 1.727 3.139 0.377 - 3TET C45 89 1.474 2.602 -0.065 - 3TET O5 90 1.491 2.488 -0.020 - 3TET C46 91 1.418 2.628 -0.202 - 3TET C47 92 1.419 2.748 -0.268 - 3TET C48 93 1.360 2.761 -0.398 - 3TET C49 94 1.299 2.649 -0.460 - 3TET C50 95 1.238 2.672 -0.590 - 3TET C51 96 1.307 2.727 -0.704 - 3TET C52 97 1.239 2.750 -0.828 - 3TET C53 98 1.104 2.724 -0.843 - 3TET O6 99 1.047 2.747 -0.966 - 3TET C54 100 0.946 2.657 -1.011 - 3TET C55 101 1.036 2.674 -0.730 - 3TET C56 102 1.102 2.647 -0.613 - 3TET C57 103 1.449 2.760 -0.690 - 3TET C58 104 1.552 2.672 -0.646 - 3TET C59 105 1.684 2.708 -0.648 - 3TET C60 106 1.724 2.834 -0.697 - 3TET C61 107 1.629 2.920 -0.750 - 3TET C62 108 1.493 2.882 -0.750 - 3TET C63 109 1.681 3.047 -0.809 - 3TET N3 110 1.692 3.140 -0.701 - 3TET C64 111 1.607 3.107 -0.927 - 3TET C65 112 1.300 2.528 -0.399 - 3TET C66 113 1.365 2.515 -0.271 - 3TET H39 114 1.468 2.834 -0.222 - 3TET H40 115 1.354 2.851 -0.458 - 3TET H41 116 1.284 2.792 -0.917 - 3TET H42 117 0.982 2.553 -1.014 - 3TET H43 118 0.917 2.682 -1.113 - 3TET H44 119 0.860 2.663 -0.942 - 3TET H45 120 0.931 2.651 -0.745 - 3TET H46 121 1.040 2.607 -0.533 - 3TET H47 122 1.516 2.575 -0.614 - 3TET H48 123 1.757 2.638 -0.608 - 3TET H49 124 1.829 2.861 -0.695 - 3TET H50 125 1.422 2.955 -0.789 - 3TET H51 126 1.782 3.023 -0.842 - 3TET H52 127 1.602 3.172 -0.667 - 3TET H53 128 1.659 3.200 -0.953 - 3TET H54 129 1.505 3.139 -0.903 - 3TET H55 130 1.602 3.040 -1.013 - 3TET H56 131 1.263 2.436 -0.444 - 3TET H57 132 1.361 2.420 -0.217 - 4TET C67 133 1.797 3.232 -0.689 - 4TET O7 134 1.896 3.224 -0.764 - 4TET C68 135 1.802 3.320 -0.565 - 4TET C69 136 1.867 3.446 -0.575 - 4TET C70 137 1.881 3.532 -0.464 - 4TET C71 138 1.822 3.504 -0.341 - 4TET C72 139 1.836 3.593 -0.219 - 4TET C73 140 1.723 3.632 -0.139 - 4TET C74 141 1.740 3.734 -0.044 - 4TET C75 142 1.857 3.782 -0.004 - 4TET O8 143 1.863 3.867 0.102 - 4TET C76 144 1.956 3.977 0.103 - 4TET C77 145 1.972 3.724 -0.060 - 4TET C78 146 1.962 3.637 -0.167 - 4TET C79 147 1.590 3.589 -0.167 - 4TET C80 148 1.503 3.556 -0.064 - 4TET C81 149 1.368 3.528 -0.091 - 4TET C82 150 1.323 3.527 -0.223 - 4TET C83 151 1.411 3.567 -0.328 - 4TET C84 152 1.544 3.602 -0.297 - 4TET C85 153 1.358 3.565 -0.464 - 4TET N4 154 1.427 3.461 -0.543 - 4TET C86 155 1.380 3.699 -0.536 - 4TET C87 156 1.768 3.375 -0.329 - 4TET C88 157 1.753 3.286 -0.438 - 4TET H58 158 1.921 3.460 -0.669 - 4TET H59 159 1.943 3.618 -0.485 - 4TET H60 160 1.655 3.778 0.008 - 4TET H61 161 1.981 4.002 0.207 - 4TET H62 162 1.916 4.060 0.045 - 4TET H63 163 2.050 3.952 0.053 - 4TET H64 164 2.067 3.745 -0.012 - 4TET H65 165 2.052 3.597 -0.212 - 4TET H66 166 1.533 3.540 0.039 - 4TET H67 167 1.302 3.492 -0.011 - 4TET H68 168 1.217 3.509 -0.239 - 4TET H69 169 1.617 3.640 -0.368 - 4TET H70 170 1.249 3.552 -0.465 - 4TET H71 171 1.528 3.454 -0.534 - 4TET H72 172 1.486 3.720 -0.555 - 4TET H73 173 1.347 3.785 -0.477 - 4TET H74 174 1.329 3.696 -0.632 - 4TET H75 175 1.720 3.350 -0.235 - 4TET H76 176 1.693 3.195 -0.439 - 5CAP C89 177 0.908 2.301 -0.055 - 5CAP O9 178 0.930 2.356 0.076 - 5CAP H77 179 0.936 2.366 -0.139 - 5CAP H78 180 0.802 2.280 -0.067 - 5CAP H79 181 0.964 2.210 -0.077 - 6CAP C90 182 1.151 3.103 -0.579 - 6CAP C91 183 1.165 3.234 -0.663 - 6CAP C92 184 1.026 3.295 -0.671 - 6CAP C93 185 1.211 3.192 -0.805 - 6CAP O10 186 1.235 3.338 -0.592 - 6CAP C94 187 1.370 3.350 -0.590 - 6CAP O11 188 1.452 3.269 -0.639 - 6CAP H80 189 1.097 3.037 -0.647 - 6CAP H81 190 1.095 3.126 -0.489 - 6CAP H82 191 1.249 3.059 -0.557 - 6CAP H83 192 0.951 3.229 -0.714 - 6CAP H84 193 1.025 3.390 -0.726 - 6CAP H85 194 0.993 3.318 -0.569 - 6CAP H86 195 1.131 3.134 -0.853 - 6CAP H87 196 1.241 3.279 -0.864 - 6CAP H88 197 1.302 3.133 -0.797 - 4.32141 4.32141 4.32141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 37400.0 - 197 - 1TET C1 1 0.947 2.428 0.280 - 1TET O1 2 0.957 2.477 0.166 - 1TET C2 3 1.025 2.490 0.393 - 1TET C3 4 1.126 2.587 0.362 - 1TET C4 5 1.197 2.648 0.465 - 1TET C5 6 1.160 2.625 0.598 - 1TET C6 7 1.239 2.683 0.709 - 1TET C7 8 1.255 2.820 0.744 - 1TET C8 9 1.333 2.855 0.855 - 1TET C9 10 1.390 2.762 0.939 - 1TET O2 11 1.457 2.807 1.048 - 1TET C10 12 1.563 2.727 1.101 - 1TET C11 13 1.363 2.630 0.914 - 1TET C12 14 1.294 2.590 0.799 - 1TET C13 15 1.193 2.929 0.661 - 1TET C14 16 1.057 2.913 0.626 - 1TET C15 17 1.003 3.011 0.552 - 1TET C16 18 1.081 3.119 0.504 - 1TET C17 19 1.219 3.134 0.539 - 1TET C18 20 1.276 3.038 0.628 - 1TET C19 21 1.296 3.258 0.490 - 1TET N1 22 1.421 3.220 0.415 - 1TET C20 23 1.331 3.357 0.597 - 1TET C21 24 1.066 2.524 0.629 - 1TET C22 25 0.998 2.451 0.527 - 1TET H1 26 1.143 2.605 0.258 - 1TET H2 27 1.262 2.731 0.438 - 1TET H3 28 1.341 2.959 0.883 - 1TET H4 29 1.620 2.782 1.176 - 1TET H5 30 1.630 2.698 1.021 - 1TET H6 31 1.525 2.632 1.142 - 1TET H7 32 1.401 2.547 0.974 - 1TET H8 33 1.284 2.484 0.780 - 1TET H9 34 1.004 2.824 0.659 - 1TET H10 35 0.897 3.007 0.528 - 1TET H11 36 1.030 3.191 0.442 - 1TET H12 37 1.376 3.061 0.665 - 1TET H13 38 1.232 3.311 0.419 - 1TET H14 39 1.470 3.135 0.440 - 1TET H15 40 1.395 3.303 0.667 - 1TET H16 41 1.244 3.399 0.649 - 1TET H17 42 1.392 3.441 0.561 - 1TET H18 43 1.036 2.499 0.731 - 1TET H19 44 0.921 2.380 0.553 - 2TET C23 45 1.463 3.276 0.296 - 2TET O3 46 1.407 3.373 0.247 - 2TET C24 47 1.582 3.219 0.234 - 2TET C25 48 1.616 3.249 0.102 - 2TET C26 49 1.734 3.205 0.046 - 2TET C27 50 1.820 3.115 0.112 - 2TET C28 51 1.943 3.061 0.049 - 2TET C29 52 1.977 2.923 0.058 - 2TET C30 53 2.097 2.877 -0.001 - 2TET C31 54 2.181 2.964 -0.076 - 2TET O4 55 2.293 2.897 -0.123 - 2TET C32 56 2.390 2.977 -0.186 - 2TET C33 57 2.146 3.102 -0.079 - 2TET C34 58 2.030 3.144 -0.020 - 2TET C35 59 1.886 2.819 0.118 - 2TET C36 60 1.945 2.708 0.186 - 2TET C37 61 1.873 2.596 0.215 - 2TET C38 62 1.730 2.602 0.197 - 2TET C39 63 1.675 2.712 0.123 - 2TET C40 64 1.751 2.813 0.083 - 2TET C41 65 1.523 2.728 0.111 - 2TET N2 66 1.477 2.734 -0.025 - 2TET C42 67 1.482 2.843 0.203 - 2TET C43 68 1.785 3.079 0.245 - 2TET C44 69 1.672 3.132 0.308 - 2TET H20 70 1.561 3.329 0.052 - 2TET H21 71 1.759 3.230 -0.057 - 2TET H22 72 2.123 2.771 -0.014 - 2TET H23 73 2.436 3.051 -0.120 - 2TET H24 74 2.346 3.033 -0.270 - 2TET H25 75 2.469 2.913 -0.225 - 2TET H26 76 2.205 3.172 -0.139 - 2TET H27 77 2.005 3.249 -0.027 - 2TET H28 78 2.052 2.716 0.197 - 2TET H29 79 1.925 2.509 0.253 - 2TET H30 80 1.662 2.523 0.227 - 2TET H31 81 1.709 2.899 0.032 - 2TET H32 82 1.480 2.639 0.156 - 2TET H33 83 1.461 2.828 -0.063 - 2TET H34 84 1.488 2.944 0.163 - 2TET H35 85 1.526 2.839 0.303 - 2TET H36 86 1.373 2.835 0.203 - 2TET H37 87 1.849 3.010 0.299 - 2TET H38 88 1.650 3.101 0.410 - 3TET C45 89 1.425 2.632 -0.100 - 3TET O5 90 1.415 2.515 -0.053 - 3TET C46 91 1.387 2.653 -0.239 - 3TET C47 92 1.436 2.751 -0.319 - 3TET C48 93 1.391 2.768 -0.448 - 3TET C49 94 1.283 2.695 -0.498 - 3TET C50 95 1.216 2.741 -0.626 - 3TET C51 96 1.288 2.771 -0.746 - 3TET C52 97 1.224 2.814 -0.865 - 3TET C53 98 1.080 2.819 -0.868 - 3TET O6 99 1.002 2.860 -0.969 - 3TET C54 100 1.066 2.910 -1.084 - 3TET C55 101 1.015 2.787 -0.749 - 3TET C56 102 1.083 2.750 -0.629 - 3TET C57 103 1.433 2.773 -0.762 - 3TET C58 104 1.513 2.667 -0.718 - 3TET C59 105 1.651 2.665 -0.738 - 3TET C60 106 1.716 2.777 -0.789 - 3TET C61 107 1.642 2.891 -0.823 - 3TET C62 108 1.503 2.886 -0.817 - 3TET C63 109 1.719 3.009 -0.875 - 3TET N3 110 1.703 3.119 -0.782 - 3TET C64 111 1.661 3.048 -1.007 - 3TET C65 112 1.219 2.604 -0.419 - 3TET C66 113 1.282 2.579 -0.294 - 3TET H39 114 1.517 2.819 -0.294 - 3TET H40 115 1.441 2.843 -0.507 - 3TET H41 116 1.285 2.820 -0.954 - 3TET H42 117 1.114 3.007 -1.078 - 3TET H43 118 0.996 2.926 -1.166 - 3TET H44 119 1.146 2.841 -1.116 - 3TET H45 120 0.907 2.785 -0.746 - 3TET H46 121 1.018 2.731 -0.544 - 3TET H47 122 1.465 2.576 -0.685 - 3TET H48 123 1.694 2.565 -0.727 - 3TET H49 124 1.824 2.780 -0.798 - 3TET H50 125 1.441 2.970 -0.848 - 3TET H51 126 1.822 2.983 -0.899 - 3TET H52 127 1.617 3.119 -0.727 - 3TET H53 128 1.730 3.118 -1.053 - 3TET H54 129 1.567 3.104 -0.996 - 3TET H55 130 1.641 2.963 -1.073 - 3TET H56 131 1.130 2.551 -0.452 - 3TET H57 132 1.234 2.504 -0.231 - 4TET C67 133 1.799 3.204 -0.721 - 4TET O7 134 1.909 3.203 -0.771 - 4TET C68 135 1.780 3.280 -0.598 - 4TET C69 136 1.868 3.382 -0.572 - 4TET C70 137 1.856 3.460 -0.453 - 4TET C71 138 1.755 3.425 -0.360 - 4TET C72 139 1.742 3.501 -0.231 - 4TET C73 140 1.621 3.558 -0.180 - 4TET C74 141 1.632 3.618 -0.052 - 4TET C75 142 1.747 3.615 0.029 - 4TET O8 143 1.747 3.682 0.146 - 4TET C76 144 1.799 3.607 0.262 - 4TET C77 145 1.859 3.562 -0.034 - 4TET C78 146 1.860 3.514 -0.160 - 4TET C79 147 1.492 3.563 -0.257 - 4TET C80 148 1.365 3.545 -0.196 - 4TET C81 149 1.249 3.528 -0.271 - 4TET C82 150 1.261 3.543 -0.411 - 4TET C83 151 1.379 3.575 -0.473 - 4TET C84 152 1.496 3.582 -0.391 - 4TET C85 153 1.389 3.586 -0.627 - 4TET N4 154 1.447 3.462 -0.678 - 4TET C86 155 1.467 3.706 -0.666 - 4TET C87 156 1.670 3.320 -0.388 - 4TET C88 157 1.682 3.248 -0.506 - 4TET H58 158 1.944 3.403 -0.645 - 4TET H59 159 1.926 3.542 -0.438 - 4TET H60 160 1.544 3.657 -0.002 - 4TET H61 161 1.907 3.594 0.250 - 4TET H62 162 1.750 3.510 0.280 - 4TET H63 163 1.780 3.670 0.348 - 4TET H64 164 1.948 3.574 0.027 - 4TET H65 165 1.949 3.463 -0.197 - 4TET H66 166 1.352 3.545 -0.088 - 4TET H67 167 1.155 3.512 -0.219 - 4TET H68 168 1.173 3.530 -0.474 - 4TET H69 169 1.589 3.606 -0.441 - 4TET H70 170 1.290 3.607 -0.667 - 4TET H71 171 1.548 3.452 -0.666 - 4TET H72 172 1.568 3.697 -0.628 - 4TET H73 173 1.427 3.798 -0.622 - 4TET H74 174 1.456 3.729 -0.772 - 4TET H75 175 1.604 3.295 -0.306 - 4TET H76 176 1.624 3.159 -0.532 - 5CAP C89 177 0.828 2.242 0.200 - 5CAP O9 178 0.880 2.314 0.308 - 5CAP H77 179 0.899 2.213 0.122 - 5CAP H78 180 0.742 2.295 0.156 - 5CAP H79 181 0.788 2.149 0.242 - 6CAP C90 182 1.160 3.133 -0.616 - 6CAP C91 183 1.152 3.244 -0.723 - 6CAP C92 184 1.013 3.308 -0.730 - 6CAP C93 185 1.182 3.189 -0.862 - 6CAP O10 186 1.241 3.354 -0.678 - 6CAP C94 187 1.378 3.341 -0.689 - 6CAP O11 188 1.442 3.240 -0.719 - 6CAP H80 189 1.095 3.051 -0.645 - 6CAP H81 190 1.131 3.161 -0.514 - 6CAP H82 191 1.260 3.092 -0.603 - 6CAP H83 192 0.948 3.224 -0.754 - 6CAP H84 193 1.013 3.376 -0.816 - 6CAP H85 194 0.993 3.364 -0.639 - 6CAP H86 195 1.264 3.118 -0.849 - 6CAP H87 196 1.104 3.126 -0.903 - 6CAP H88 197 1.202 3.264 -0.940 - 4.32251 4.32251 4.32251 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 39000.0 - 197 - 1TET C1 1 1.389 2.141 0.894 - 1TET O1 2 1.399 2.103 0.779 - 1TET C2 3 1.426 2.285 0.922 - 1TET C3 4 1.460 2.378 0.814 - 1TET C4 5 1.491 2.511 0.839 - 1TET C5 6 1.484 2.560 0.968 - 1TET C6 7 1.510 2.705 0.992 - 1TET C7 8 1.427 2.804 0.936 - 1TET C8 9 1.464 2.936 0.958 - 1TET C9 10 1.572 2.972 1.038 - 1TET O2 11 1.603 3.099 1.063 - 1TET C10 12 1.613 3.143 1.203 - 1TET C11 13 1.662 2.871 1.082 - 1TET C12 14 1.628 2.737 1.064 - 1TET C13 15 1.306 2.775 0.860 - 1TET C14 16 1.215 2.673 0.890 - 1TET C15 17 1.100 2.649 0.810 - 1TET C16 18 1.085 2.721 0.695 - 1TET C17 19 1.169 2.824 0.660 - 1TET C18 20 1.280 2.850 0.740 - 1TET C19 21 1.141 2.900 0.536 - 1TET N1 22 1.265 2.884 0.465 - 1TET C20 23 1.106 3.046 0.579 - 1TET C21 24 1.448 2.471 1.077 - 1TET C22 25 1.418 2.336 1.052 - 1TET H1 26 1.467 2.346 0.711 - 1TET H2 27 1.509 2.576 0.754 - 1TET H3 28 1.411 3.019 0.910 - 1TET H4 29 1.684 3.075 1.252 - 1TET H5 30 1.515 3.132 1.250 - 1TET H6 31 1.650 3.245 1.201 - 1TET H7 32 1.751 2.901 1.136 - 1TET H8 33 1.687 2.652 1.097 - 1TET H9 34 1.230 2.612 0.978 - 1TET H10 35 1.033 2.568 0.837 - 1TET H11 36 0.997 2.699 0.634 - 1TET H12 37 1.354 2.927 0.718 - 1TET H13 38 1.054 2.864 0.482 - 1TET H14 39 1.353 2.870 0.516 - 1TET H15 40 1.020 3.052 0.645 - 1TET H16 41 1.085 3.099 0.485 - 1TET H17 42 1.191 3.090 0.632 - 1TET H18 43 1.445 2.511 1.178 - 1TET H19 44 1.395 2.273 1.137 - 2TET C23 45 1.278 2.913 0.334 - 2TET O3 46 1.185 2.962 0.271 - 2TET C24 47 1.416 2.915 0.279 - 2TET C25 48 1.453 3.009 0.177 - 2TET C26 49 1.586 3.015 0.134 - 2TET C27 50 1.676 2.919 0.165 - 2TET C28 51 1.811 2.924 0.113 - 2TET C29 52 1.881 2.815 0.055 - 2TET C30 53 2.012 2.839 0.012 - 2TET C31 54 2.087 2.957 0.042 - 2TET O4 55 2.217 2.980 -0.003 - 2TET C32 56 2.269 2.883 -0.092 - 2TET C33 57 2.014 3.058 0.107 - 2TET C34 58 1.882 3.047 0.141 - 2TET C35 59 1.816 2.680 0.024 - 2TET C36 60 1.895 2.564 0.036 - 2TET C37 61 1.843 2.435 0.010 - 2TET C38 62 1.704 2.427 -0.013 - 2TET C39 63 1.624 2.542 -0.018 - 2TET C40 64 1.682 2.668 -0.009 - 2TET C41 65 1.475 2.530 -0.039 - 2TET N2 66 1.443 2.580 -0.172 - 2TET C42 67 1.393 2.608 0.067 - 2TET C43 68 1.640 2.820 0.263 - 2TET C44 69 1.512 2.821 0.321 - 2TET H20 70 1.377 3.080 0.144 - 2TET H21 71 1.610 3.096 0.064 - 2TET H22 72 2.064 2.758 -0.037 - 2TET H23 73 2.273 2.784 -0.046 - 2TET H24 74 2.367 2.916 -0.127 - 2TET H25 75 2.206 2.873 -0.181 - 2TET H26 76 2.066 3.155 0.111 - 2TET H27 77 1.835 3.125 0.199 - 2TET H28 78 2.000 2.566 0.066 - 2TET H29 79 1.904 2.347 0.017 - 2TET H30 80 1.658 2.329 -0.028 - 2TET H31 81 1.622 2.753 -0.043 - 2TET H32 82 1.450 2.423 -0.033 - 2TET H33 83 1.486 2.667 -0.201 - 2TET H34 84 1.294 2.564 0.084 - 2TET H35 85 1.375 2.711 0.034 - 2TET H36 86 1.442 2.603 0.165 - 2TET H37 87 1.708 2.742 0.295 - 2TET H38 88 1.496 2.753 0.404 - 3TET C45 89 1.356 2.523 -0.261 - 3TET O5 90 1.294 2.420 -0.233 - 3TET C46 91 1.333 2.585 -0.390 - 3TET C47 92 1.387 2.714 -0.416 - 3TET C48 93 1.348 2.779 -0.531 - 3TET C49 94 1.273 2.717 -0.633 - 3TET C50 95 1.239 2.782 -0.764 - 3TET C51 96 1.338 2.846 -0.842 - 3TET C52 97 1.295 2.914 -0.959 - 3TET C53 98 1.163 2.910 -1.002 - 3TET O6 99 1.128 2.970 -1.118 - 3TET C54 100 1.054 2.887 -1.214 - 3TET C55 101 1.065 2.842 -0.928 - 3TET C56 102 1.106 2.775 -0.807 - 3TET C57 103 1.485 2.857 -0.813 - 3TET C58 104 1.562 2.739 -0.792 - 3TET C59 105 1.701 2.746 -0.778 - 3TET C60 106 1.764 2.869 -0.788 - 3TET C61 107 1.691 2.988 -0.807 - 3TET C62 108 1.551 2.978 -0.811 - 3TET C63 109 1.761 3.122 -0.844 - 3TET N3 110 1.706 3.233 -0.765 - 3TET C64 111 1.756 3.156 -0.995 - 3TET C65 112 1.229 2.588 -0.612 - 3TET C66 113 1.259 2.523 -0.492 - 3TET H39 114 1.454 2.767 -0.349 - 3TET H40 115 1.378 2.881 -0.550 - 3TET H41 116 1.365 2.967 -1.024 - 3TET H42 117 1.018 2.959 -1.288 - 3TET H43 118 0.968 2.837 -1.172 - 3TET H44 119 1.125 2.822 -1.267 - 3TET H45 120 0.962 2.831 -0.957 - 3TET H46 121 1.031 2.722 -0.750 - 3TET H47 122 1.517 2.640 -0.788 - 3TET H48 123 1.755 2.652 -0.763 - 3TET H49 124 1.871 2.880 -0.790 - 3TET H50 125 1.499 3.072 -0.813 - 3TET H51 126 1.866 3.115 -0.816 - 3TET H52 127 1.613 3.269 -0.783 - 3TET H53 128 1.809 3.083 -1.058 - 3TET H54 129 1.793 3.259 -1.009 - 3TET H55 130 1.650 3.159 -1.021 - 3TET H56 131 1.162 2.537 -0.679 - 3TET H57 132 1.217 2.425 -0.475 - 4TET C67 133 1.774 3.296 -0.665 - 4TET O7 134 1.884 3.252 -0.626 - 4TET C68 135 1.715 3.414 -0.596 - 4TET C69 136 1.790 3.521 -0.555 - 4TET C70 137 1.736 3.613 -0.469 - 4TET C71 138 1.606 3.604 -0.419 - 4TET C72 139 1.558 3.696 -0.316 - 4TET C73 140 1.440 3.768 -0.323 - 4TET C74 141 1.414 3.867 -0.221 - 4TET C75 142 1.493 3.881 -0.106 - 4TET O8 143 1.475 3.964 0.002 - 4TET C76 144 1.388 4.079 -0.020 - 4TET C77 145 1.609 3.805 -0.103 - 4TET C78 146 1.647 3.713 -0.206 - 4TET C79 147 1.356 3.766 -0.440 - 4TET C80 148 1.221 3.741 -0.422 - 4TET C81 149 1.137 3.735 -0.535 - 4TET C82 150 1.187 3.735 -0.666 - 4TET C83 151 1.321 3.765 -0.681 - 4TET C84 152 1.409 3.782 -0.569 - 4TET C85 153 1.381 3.760 -0.822 - 4TET N4 154 1.464 3.648 -0.825 - 4TET C86 155 1.465 3.880 -0.862 - 4TET C87 156 1.526 3.502 -0.462 - 4TET C88 157 1.583 3.406 -0.546 - 4TET H58 158 1.894 3.528 -0.585 - 4TET H59 159 1.795 3.700 -0.441 - 4TET H60 160 1.333 3.938 -0.234 - 4TET H61 161 1.400 4.160 0.053 - 4TET H62 162 1.284 4.044 -0.015 - 4TET H63 163 1.403 4.126 -0.118 - 4TET H64 164 1.671 3.816 -0.015 - 4TET H65 165 1.735 3.650 -0.191 - 4TET H66 166 1.177 3.735 -0.323 - 4TET H67 167 1.029 3.728 -0.522 - 4TET H68 168 1.128 3.717 -0.755 - 4TET H69 169 1.515 3.800 -0.580 - 4TET H70 170 1.299 3.745 -0.893 - 4TET H71 171 1.566 3.655 -0.830 - 4TET H72 172 1.532 3.902 -0.779 - 4TET H73 173 1.400 3.967 -0.872 - 4TET H74 174 1.518 3.862 -0.957 - 4TET H75 175 1.426 3.494 -0.421 - 4TET H76 176 1.522 3.321 -0.577 - 5CAP C89 177 1.299 1.929 0.962 - 5CAP O9 178 1.340 2.063 0.993 - 5CAP H77 179 1.381 1.861 0.941 - 5CAP H78 180 1.230 1.933 0.877 - 5CAP H79 181 1.240 1.900 1.049 - 6CAP C90 182 1.241 3.278 -0.792 - 6CAP C91 183 1.238 3.366 -0.917 - 6CAP C92 184 1.088 3.382 -0.959 - 6CAP C93 185 1.315 3.296 -1.041 - 6CAP O10 186 1.286 3.499 -0.885 - 6CAP C94 187 1.417 3.522 -0.858 - 6CAP O11 188 1.503 3.433 -0.843 - 6CAP H80 189 1.174 3.190 -0.795 - 6CAP H81 190 1.217 3.344 -0.709 - 6CAP H82 191 1.340 3.238 -0.775 - 6CAP H83 192 1.081 3.431 -1.058 - 6CAP H84 193 1.038 3.452 -0.891 - 6CAP H85 194 1.029 3.290 -0.961 - 6CAP H86 195 1.328 3.364 -1.127 - 6CAP H87 196 1.414 3.256 -1.020 - 6CAP H88 197 1.251 3.217 -1.081 - 4.32120 4.32120 4.32120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 39200.0 - 197 - 1TET C1 1 1.678 2.211 0.594 - 1TET O1 2 1.709 2.097 0.551 - 1TET C2 3 1.539 2.247 0.611 - 1TET C3 4 1.497 2.344 0.700 - 1TET C4 5 1.362 2.379 0.716 - 1TET C5 6 1.261 2.315 0.637 - 1TET C6 7 1.113 2.336 0.673 - 1TET C7 8 1.007 2.348 0.574 - 1TET C8 9 0.880 2.381 0.618 - 1TET C9 10 0.847 2.401 0.758 - 1TET O2 11 0.725 2.435 0.804 - 1TET C10 12 0.618 2.428 0.712 - 1TET C11 13 0.944 2.381 0.853 - 1TET C12 14 1.074 2.352 0.809 - 1TET C13 15 1.031 2.341 0.431 - 1TET C14 16 0.956 2.250 0.356 - 1TET C15 17 0.978 2.242 0.220 - 1TET C16 18 1.072 2.325 0.155 - 1TET C17 19 1.147 2.415 0.231 - 1TET C18 20 1.122 2.424 0.367 - 1TET C19 21 1.236 2.513 0.157 - 1TET N1 22 1.368 2.538 0.218 - 1TET C20 23 1.162 2.648 0.148 - 1TET C21 24 1.299 2.213 0.548 - 1TET C22 25 1.438 2.182 0.536 - 1TET H1 26 1.567 2.395 0.766 - 1TET H2 27 1.331 2.447 0.794 - 1TET H3 28 0.804 2.405 0.543 - 1TET H4 29 0.524 2.439 0.768 - 1TET H5 30 0.621 2.332 0.658 - 1TET H6 31 0.636 2.499 0.632 - 1TET H7 32 0.923 2.395 0.959 - 1TET H8 33 1.147 2.346 0.889 - 1TET H9 34 0.888 2.185 0.411 - 1TET H10 35 0.913 2.179 0.161 - 1TET H11 36 1.086 2.319 0.048 - 1TET H12 37 1.177 2.494 0.430 - 1TET H13 38 1.249 2.469 0.058 - 1TET H14 39 1.370 2.555 0.318 - 1TET H15 40 1.234 2.726 0.124 - 1TET H16 41 1.109 2.675 0.240 - 1TET H17 42 1.084 2.648 0.072 - 1TET H18 43 1.225 2.161 0.488 - 1TET H19 44 1.465 2.107 0.463 - 2TET C23 45 1.487 2.554 0.145 - 2TET O3 46 1.483 2.551 0.024 - 2TET C24 47 1.616 2.571 0.214 - 2TET C25 48 1.732 2.607 0.135 - 2TET C26 49 1.854 2.638 0.198 - 2TET C27 50 1.871 2.617 0.336 - 2TET C28 51 1.999 2.630 0.409 - 2TET C29 52 2.031 2.715 0.517 - 2TET C30 53 2.163 2.710 0.576 - 2TET C31 54 2.266 2.628 0.526 - 2TET O4 55 2.391 2.632 0.582 - 2TET C32 56 2.493 2.537 0.542 - 2TET C33 57 2.235 2.551 0.413 - 2TET C34 58 2.106 2.555 0.352 - 2TET C35 59 1.931 2.804 0.579 - 2TET C36 60 1.911 2.802 0.724 - 2TET C37 61 1.811 2.885 0.786 - 2TET C38 62 1.738 2.972 0.707 - 2TET C39 63 1.753 2.973 0.567 - 2TET C40 64 1.849 2.893 0.508 - 2TET C41 65 1.684 3.080 0.490 - 2TET N2 66 1.632 3.021 0.370 - 2TET C42 67 1.769 3.202 0.464 - 2TET C43 68 1.759 2.571 0.412 - 2TET C44 69 1.634 2.548 0.353 - 2TET H20 70 1.720 2.621 0.028 - 2TET H21 71 1.937 2.671 0.136 - 2TET H22 72 2.179 2.769 0.666 - 2TET H23 73 2.461 2.435 0.564 - 2TET H24 74 2.586 2.544 0.599 - 2TET H25 75 2.518 2.554 0.437 - 2TET H26 76 2.321 2.503 0.366 - 2TET H27 77 2.098 2.485 0.269 - 2TET H28 78 1.971 2.736 0.784 - 2TET H29 79 1.803 2.897 0.894 - 2TET H30 80 1.664 3.034 0.756 - 2TET H31 81 1.864 2.902 0.400 - 2TET H32 82 1.597 3.114 0.548 - 2TET H33 83 1.689 2.953 0.319 - 2TET H34 84 1.781 3.255 0.559 - 2TET H35 85 1.728 3.269 0.388 - 2TET H36 86 1.869 3.178 0.426 - 2TET H37 87 1.773 2.563 0.519 - 2TET H38 88 1.550 2.521 0.417 - 3TET C45 89 1.523 3.077 0.299 - 3TET O5 90 1.473 3.179 0.343 - 3TET C46 91 1.475 3.026 0.170 - 3TET C47 92 1.363 3.075 0.106 - 3TET C48 93 1.336 3.038 -0.030 - 3TET C49 94 1.407 2.939 -0.094 - 3TET C50 95 1.364 2.887 -0.230 - 3TET C51 96 1.336 2.970 -0.341 - 3TET C52 97 1.297 2.909 -0.461 - 3TET C53 98 1.282 2.768 -0.475 - 3TET O6 99 1.252 2.700 -0.592 - 3TET C54 100 1.245 2.776 -0.715 - 3TET C55 101 1.323 2.693 -0.369 - 3TET C56 102 1.365 2.749 -0.248 - 3TET C57 103 1.349 3.120 -0.342 - 3TET C58 104 1.466 3.186 -0.301 - 3TET C59 105 1.481 3.324 -0.310 - 3TET C60 106 1.380 3.404 -0.367 - 3TET C61 107 1.253 3.340 -0.407 - 3TET C62 108 1.239 3.199 -0.386 - 3TET C63 109 1.141 3.421 -0.470 - 3TET N3 110 1.187 3.475 -0.600 - 3TET C64 111 1.108 3.550 -0.384 - 3TET C65 112 1.523 2.891 -0.029 - 3TET C66 113 1.554 2.930 0.105 - 3TET H39 114 1.311 3.160 0.149 - 3TET H40 115 1.253 3.087 -0.078 - 3TET H41 116 1.293 2.974 -0.548 - 3TET H42 117 1.348 2.801 -0.738 - 3TET H43 118 1.175 2.859 -0.700 - 3TET H44 119 1.210 2.710 -0.795 - 3TET H45 120 1.322 2.586 -0.384 - 3TET H46 121 1.384 2.690 -0.158 - 3TET H47 122 1.559 3.139 -0.270 - 3TET H48 123 1.578 3.366 -0.285 - 3TET H49 124 1.389 3.512 -0.365 - 3TET H50 125 1.142 3.154 -0.406 - 3TET H51 126 1.045 3.367 -0.465 - 3TET H52 127 1.263 3.542 -0.604 - 3TET H53 128 1.202 3.605 -0.374 - 3TET H54 129 1.074 3.524 -0.282 - 3TET H55 130 1.032 3.612 -0.429 - 3TET H56 131 1.579 2.823 -0.091 - 3TET H57 132 1.639 2.889 0.159 - 4TET C67 133 1.149 3.416 -0.722 - 4TET O7 134 1.062 3.331 -0.724 - 4TET C68 135 1.225 3.448 -0.846 - 4TET C69 136 1.151 3.464 -0.966 - 4TET C70 137 1.215 3.498 -1.087 - 4TET C71 138 1.356 3.508 -1.095 - 4TET C72 139 1.426 3.544 -1.220 - 4TET C73 140 1.518 3.653 -1.236 - 4TET C74 141 1.572 3.679 -1.366 - 4TET C75 142 1.533 3.608 -1.479 - 4TET O8 143 1.587 3.641 -1.601 - 4TET C76 144 1.518 3.593 -1.720 - 4TET C77 145 1.439 3.502 -1.464 - 4TET C78 146 1.387 3.473 -1.339 - 4TET C79 147 1.562 3.740 -1.122 - 4TET C80 148 1.696 3.781 -1.109 - 4TET C81 149 1.741 3.868 -1.012 - 4TET C82 150 1.651 3.919 -0.923 - 4TET C83 151 1.512 3.886 -0.927 - 4TET C84 152 1.476 3.793 -1.029 - 4TET C85 153 1.415 3.938 -0.827 - 4TET N4 154 1.367 3.835 -0.744 - 4TET C86 155 1.297 4.007 -0.887 - 4TET C87 156 1.428 3.491 -0.976 - 4TET C88 157 1.361 3.463 -0.857 - 4TET H58 158 1.044 3.447 -0.960 - 4TET H59 159 1.155 3.500 -1.178 - 4TET H60 160 1.646 3.757 -1.372 - 4TET H61 161 1.409 3.591 -1.715 - 4TET H62 162 1.545 3.490 -1.744 - 4TET H63 163 1.548 3.661 -1.801 - 4TET H64 164 1.409 3.437 -1.544 - 4TET H65 165 1.313 3.393 -1.335 - 4TET H66 166 1.770 3.755 -1.185 - 4TET H67 167 1.844 3.898 -1.017 - 4TET H68 168 1.688 3.982 -0.842 - 4TET H69 169 1.370 3.769 -1.027 - 4TET H70 170 1.470 4.012 -0.768 - 4TET H71 171 1.290 3.775 -0.776 - 4TET H72 172 1.240 4.044 -0.802 - 4TET H73 173 1.233 3.938 -0.943 - 4TET H74 174 1.330 4.092 -0.948 - 4TET H75 175 1.537 3.487 -0.984 - 4TET H76 176 1.418 3.460 -0.765 - 5CAP C89 177 1.902 2.282 0.617 - 5CAP O9 178 1.764 2.307 0.624 - 5CAP H77 179 1.929 2.205 0.689 - 5CAP H78 180 1.961 2.373 0.634 - 5CAP H79 181 1.929 2.249 0.516 - 6CAP C90 182 1.499 3.834 -0.331 - 6CAP C91 183 1.588 3.827 -0.446 - 6CAP C92 184 1.646 3.687 -0.453 - 6CAP C93 185 1.711 3.920 -0.417 - 6CAP O10 186 1.527 3.869 -0.575 - 6CAP C94 187 1.423 3.797 -0.625 - 6CAP O11 188 1.372 3.701 -0.574 - 6CAP H80 189 1.457 3.933 -0.313 - 6CAP H81 190 1.554 3.809 -0.240 - 6CAP H82 191 1.420 3.760 -0.343 - 6CAP H83 192 1.731 3.683 -0.522 - 6CAP H84 193 1.580 3.605 -0.481 - 6CAP H85 194 1.691 3.654 -0.359 - 6CAP H86 195 1.757 3.903 -0.320 - 6CAP H87 196 1.796 3.916 -0.485 - 6CAP H88 197 1.684 4.027 -0.411 - 4.33462 4.33462 4.33462 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 39400.0 - 197 - 1TET C1 1 0.876 2.364 0.700 - 1TET O1 2 0.836 2.427 0.600 - 1TET C2 3 1.013 2.394 0.749 - 1TET C3 4 1.095 2.483 0.682 - 1TET C4 5 1.225 2.507 0.722 - 1TET C5 6 1.288 2.441 0.830 - 1TET C6 7 1.423 2.454 0.870 - 1TET C7 8 1.484 2.571 0.907 - 1TET C8 9 1.623 2.568 0.942 - 1TET C9 10 1.694 2.450 0.947 - 1TET O2 11 1.828 2.454 0.992 - 1TET C10 12 1.895 2.329 1.008 - 1TET C11 13 1.630 2.332 0.919 - 1TET C12 14 1.497 2.334 0.874 - 1TET C13 15 1.428 2.709 0.894 - 1TET C14 16 1.305 2.737 0.952 - 1TET C15 17 1.249 2.866 0.940 - 1TET C16 18 1.322 2.968 0.885 - 1TET C17 19 1.449 2.937 0.834 - 1TET C18 20 1.506 2.810 0.837 - 1TET C19 21 1.527 3.053 0.780 - 1TET N1 22 1.605 3.009 0.661 - 1TET C20 23 1.634 3.099 0.882 - 1TET C21 24 1.208 2.344 0.894 - 1TET C22 25 1.068 2.326 0.861 - 1TET H1 26 1.055 2.535 0.596 - 1TET H2 27 1.286 2.580 0.672 - 1TET H3 28 1.679 2.652 0.982 - 1TET H4 29 1.916 2.284 0.910 - 1TET H5 30 1.837 2.264 1.074 - 1TET H6 31 1.992 2.348 1.056 - 1TET H7 32 1.683 2.240 0.895 - 1TET H8 33 1.460 2.240 0.835 - 1TET H9 34 1.244 2.662 1.004 - 1TET H10 35 1.151 2.890 0.978 - 1TET H11 36 1.269 3.062 0.874 - 1TET H12 37 1.608 2.796 0.803 - 1TET H13 38 1.464 3.140 0.760 - 1TET H14 39 1.628 2.911 0.663 - 1TET H15 40 1.580 3.128 0.973 - 1TET H16 41 1.678 3.191 0.843 - 1TET H17 42 1.710 3.027 0.912 - 1TET H18 43 1.245 2.284 0.976 - 1TET H19 44 1.017 2.255 0.924 - 2TET C23 45 1.614 3.081 0.548 - 2TET O3 46 1.571 3.191 0.548 - 2TET C24 47 1.693 3.021 0.433 - 2TET C25 48 1.689 3.085 0.308 - 2TET C26 49 1.769 3.037 0.202 - 2TET C27 50 1.845 2.915 0.215 - 2TET C28 51 1.931 2.875 0.101 - 2TET C29 52 1.903 2.754 0.030 - 2TET C30 53 1.979 2.720 -0.085 - 2TET C31 54 2.087 2.795 -0.116 - 2TET O4 55 2.162 2.752 -0.221 - 2TET C32 56 2.301 2.749 -0.202 - 2TET C33 57 2.124 2.902 -0.034 - 2TET C34 58 2.042 2.944 0.069 - 2TET C35 59 1.793 2.659 0.060 - 2TET C36 60 1.820 2.534 0.102 - 2TET C37 61 1.718 2.446 0.136 - 2TET C38 62 1.587 2.491 0.134 - 2TET C39 63 1.556 2.619 0.093 - 2TET C40 64 1.659 2.702 0.058 - 2TET C41 65 1.407 2.656 0.097 - 2TET N2 66 1.375 2.720 -0.033 - 2TET C42 67 1.382 2.747 0.220 - 2TET C43 68 1.848 2.862 0.343 - 2TET C44 69 1.778 2.913 0.447 - 2TET H20 70 1.633 3.177 0.293 - 2TET H21 71 1.773 3.090 0.108 - 2TET H22 72 1.952 2.629 -0.136 - 2TET H23 73 2.347 2.691 -0.283 - 2TET H24 74 2.314 2.688 -0.112 - 2TET H25 75 2.342 2.849 -0.191 - 2TET H26 76 2.213 2.962 -0.052 - 2TET H27 77 2.063 3.033 0.127 - 2TET H28 78 1.924 2.506 0.105 - 2TET H29 79 1.743 2.346 0.170 - 2TET H30 80 1.508 2.419 0.157 - 2TET H31 81 1.633 2.806 0.037 - 2TET H32 82 1.345 2.566 0.103 - 2TET H33 83 1.451 2.766 -0.082 - 2TET H34 84 1.407 2.852 0.203 - 2TET H35 85 1.440 2.716 0.308 - 2TET H36 86 1.278 2.747 0.254 - 2TET H37 87 1.910 2.774 0.358 - 2TET H38 88 1.789 2.861 0.540 - 3TET C45 89 1.254 2.696 -0.094 - 3TET O5 90 1.164 2.638 -0.034 - 3TET C46 91 1.225 2.744 -0.229 - 3TET C47 92 1.292 2.851 -0.273 - 3TET C48 93 1.266 2.900 -0.403 - 3TET C49 94 1.168 2.838 -0.480 - 3TET C50 95 1.132 2.895 -0.609 - 3TET C51 96 1.233 2.921 -0.711 - 3TET C52 97 1.186 2.977 -0.835 - 3TET C53 98 1.047 2.989 -0.859 - 3TET O6 99 0.999 3.030 -0.982 - 3TET C54 100 1.023 2.928 -1.075 - 3TET C55 101 0.948 2.964 -0.758 - 3TET C56 102 0.992 2.924 -0.636 - 3TET C57 103 1.380 2.891 -0.700 - 3TET C58 104 1.431 2.772 -0.653 - 3TET C59 105 1.571 2.744 -0.637 - 3TET C60 106 1.659 2.840 -0.681 - 3TET C61 107 1.617 2.969 -0.724 - 3TET C62 108 1.476 2.991 -0.733 - 3TET C63 109 1.726 3.073 -0.754 - 3TET N3 110 1.680 3.204 -0.714 - 3TET C64 111 1.753 3.074 -0.905 - 3TET C65 112 1.089 2.743 -0.422 - 3TET C66 113 1.126 2.683 -0.302 - 3TET H39 114 1.371 2.903 -0.218 - 3TET H40 115 1.307 2.991 -0.445 - 3TET H41 116 1.259 2.997 -0.912 - 3TET H42 117 0.997 2.830 -1.033 - 3TET H43 118 1.122 2.933 -1.120 - 3TET H44 119 0.958 2.949 -1.161 - 3TET H45 120 0.847 2.996 -0.780 - 3TET H46 121 0.927 2.909 -0.551 - 3TET H47 122 1.353 2.698 -0.634 - 3TET H48 123 1.595 2.645 -0.600 - 3TET H49 124 1.764 2.815 -0.668 - 3TET H50 125 1.440 3.088 -0.765 - 3TET H51 126 1.819 3.040 -0.708 - 3TET H52 127 1.590 3.235 -0.751 - 3TET H53 128 1.826 3.152 -0.926 - 3TET H54 129 1.660 3.101 -0.958 - 3TET H55 130 1.793 2.978 -0.937 - 3TET H56 131 1.008 2.702 -0.483 - 3TET H57 132 1.063 2.600 -0.270 - 4TET C67 133 1.756 3.278 -0.625 - 4TET O7 134 1.874 3.245 -0.606 - 4TET C68 135 1.692 3.395 -0.561 - 4TET C69 136 1.780 3.497 -0.517 - 4TET C70 137 1.724 3.617 -0.468 - 4TET C71 138 1.587 3.637 -0.460 - 4TET C72 139 1.540 3.763 -0.398 - 4TET C73 140 1.433 3.844 -0.451 - 4TET C74 141 1.394 3.963 -0.393 - 4TET C75 142 1.455 4.004 -0.273 - 4TET O8 143 1.408 4.117 -0.219 - 4TET C76 144 1.434 4.151 -0.077 - 4TET C77 145 1.557 3.921 -0.214 - 4TET C78 146 1.597 3.806 -0.276 - 4TET C79 147 1.356 3.810 -0.572 - 4TET C80 148 1.214 3.806 -0.572 - 4TET C81 149 1.155 3.770 -0.690 - 4TET C82 150 1.227 3.737 -0.808 - 4TET C83 151 1.366 3.737 -0.807 - 4TET C84 152 1.428 3.772 -0.689 - 4TET C85 153 1.445 3.689 -0.925 - 4TET N4 154 1.516 3.568 -0.891 - 4TET C86 155 1.549 3.795 -0.964 - 4TET C87 156 1.500 3.532 -0.494 - 4TET C88 157 1.552 3.415 -0.548 - 4TET H58 158 1.888 3.488 -0.525 - 4TET H59 159 1.787 3.696 -0.430 - 4TET H60 160 1.316 4.027 -0.432 - 4TET H61 161 1.388 4.250 -0.066 - 4TET H62 162 1.541 4.151 -0.054 - 4TET H63 163 1.386 4.081 -0.009 - 4TET H64 164 1.594 3.954 -0.117 - 4TET H65 165 1.672 3.747 -0.223 - 4TET H66 166 1.149 3.825 -0.488 - 4TET H67 167 1.048 3.756 -0.704 - 4TET H68 168 1.163 3.709 -0.893 - 4TET H69 169 1.536 3.765 -0.677 - 4TET H70 170 1.380 3.672 -1.013 - 4TET H71 171 1.544 3.553 -0.794 - 4TET H72 172 1.592 3.756 -1.058 - 4TET H73 173 1.629 3.822 -0.895 - 4TET H74 174 1.498 3.890 -0.981 - 4TET H75 175 1.392 3.535 -0.493 - 4TET H76 176 1.479 3.342 -0.581 - 5CAP C89 177 0.669 2.258 0.718 - 5CAP O9 178 0.799 2.275 0.764 - 5CAP H77 179 0.617 2.352 0.739 - 5CAP H78 180 0.611 2.182 0.771 - 5CAP H79 181 0.669 2.226 0.613 - 6CAP C90 182 1.217 3.355 -1.005 - 6CAP C91 183 1.326 3.363 -1.112 - 6CAP C92 184 1.258 3.421 -1.230 - 6CAP C93 185 1.389 3.219 -1.137 - 6CAP O10 186 1.431 3.457 -1.086 - 6CAP C94 187 1.487 3.455 -0.962 - 6CAP O11 188 1.516 3.361 -0.900 - 6CAP H80 189 1.120 3.319 -1.041 - 6CAP H81 190 1.199 3.458 -0.976 - 6CAP H82 191 1.253 3.300 -0.917 - 6CAP H83 192 1.326 3.441 -1.313 - 6CAP H84 193 1.216 3.521 -1.208 - 6CAP H85 194 1.178 3.358 -1.270 - 6CAP H86 195 1.482 3.233 -1.193 - 6CAP H87 196 1.422 3.171 -1.044 - 6CAP H88 197 1.327 3.152 -1.196 - 4.31910 4.31910 4.31910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 39800.0 - 197 - 1TET C1 1 1.004 2.179 0.709 - 1TET O1 2 0.952 2.220 0.609 - 1TET C2 3 1.117 2.262 0.764 - 1TET C3 4 1.171 2.369 0.690 - 1TET C4 5 1.283 2.439 0.737 - 1TET C5 6 1.341 2.414 0.860 - 1TET C6 7 1.459 2.484 0.913 - 1TET C7 8 1.466 2.626 0.928 - 1TET C8 9 1.591 2.681 0.968 - 1TET C9 10 1.700 2.609 1.007 - 1TET O2 11 1.816 2.674 1.057 - 1TET C10 12 1.912 2.591 1.132 - 1TET C11 13 1.686 2.469 0.992 - 1TET C12 14 1.574 2.409 0.944 - 1TET C13 15 1.355 2.724 0.891 - 1TET C14 16 1.215 2.710 0.924 - 1TET C15 17 1.122 2.810 0.880 - 1TET C16 18 1.168 2.918 0.813 - 1TET C17 19 1.305 2.943 0.783 - 1TET C18 20 1.393 2.842 0.822 - 1TET C19 21 1.355 3.066 0.712 - 1TET N1 22 1.443 3.032 0.600 - 1TET C20 23 1.416 3.164 0.809 - 1TET C21 24 1.291 2.302 0.934 - 1TET C22 25 1.179 2.226 0.887 - 1TET H1 26 1.126 2.394 0.595 - 1TET H2 27 1.329 2.514 0.674 - 1TET H3 28 1.605 2.788 0.985 - 1TET H4 29 2.006 2.647 1.135 - 1TET H5 30 1.943 2.497 1.082 - 1TET H6 31 1.872 2.575 1.233 - 1TET H7 32 1.767 2.401 1.017 - 1TET H8 33 1.562 2.301 0.938 - 1TET H9 34 1.190 2.616 0.972 - 1TET H10 35 1.016 2.807 0.905 - 1TET H11 36 1.095 2.996 0.790 - 1TET H12 37 1.499 2.848 0.802 - 1TET H13 38 1.265 3.117 0.679 - 1TET H14 39 1.505 2.952 0.613 - 1TET H15 40 1.347 3.170 0.894 - 1TET H16 41 1.429 3.264 0.769 - 1TET H17 42 1.507 3.120 0.852 - 1TET H18 43 1.332 2.273 1.031 - 1TET H19 44 1.146 2.139 0.944 - 2TET C23 45 1.468 3.117 0.493 - 2TET O3 46 1.425 3.232 0.491 - 2TET C24 47 1.559 3.072 0.380 - 2TET C25 48 1.589 3.151 0.268 - 2TET C26 49 1.690 3.113 0.172 - 2TET C27 50 1.761 2.995 0.193 - 2TET C28 51 1.863 2.945 0.097 - 2TET C29 52 1.848 2.815 0.037 - 2TET C30 53 1.950 2.763 -0.047 - 2TET C31 54 2.072 2.831 -0.071 - 2TET O4 55 2.161 2.780 -0.163 - 2TET C32 56 2.299 2.805 -0.133 - 2TET C33 57 2.080 2.962 -0.018 - 2TET C34 58 1.975 3.013 0.060 - 2TET C35 59 1.739 2.725 0.064 - 2TET C36 60 1.766 2.602 0.118 - 2TET C37 61 1.662 2.516 0.162 - 2TET C38 62 1.529 2.545 0.143 - 2TET C39 63 1.495 2.670 0.085 - 2TET C40 64 1.601 2.756 0.053 - 2TET C41 65 1.353 2.711 0.069 - 2TET N2 66 1.323 2.750 -0.067 - 2TET C42 67 1.320 2.832 0.162 - 2TET C43 68 1.729 2.916 0.303 - 2TET C44 69 1.629 2.956 0.396 - 2TET H20 70 1.542 3.248 0.257 - 2TET H21 71 1.702 3.174 0.084 - 2TET H22 72 1.945 2.667 -0.096 - 2TET H23 73 2.363 2.733 -0.186 - 2TET H24 74 2.317 2.797 -0.025 - 2TET H25 75 2.325 2.903 -0.174 - 2TET H26 76 2.165 3.027 -0.039 - 2TET H27 77 1.987 3.116 0.089 - 2TET H28 78 1.868 2.569 0.139 - 2TET H29 79 1.682 2.420 0.208 - 2TET H30 80 1.456 2.470 0.170 - 2TET H31 81 1.573 2.848 0.003 - 2TET H32 82 1.291 2.627 0.103 - 2TET H33 83 1.326 2.849 -0.095 - 2TET H34 84 1.365 2.924 0.122 - 2TET H35 85 1.357 2.810 0.263 - 2TET H36 86 1.212 2.848 0.165 - 2TET H37 87 1.779 2.822 0.324 - 2TET H38 88 1.603 2.889 0.476 - 3TET C45 89 1.280 2.667 -0.171 - 3TET O5 90 1.259 2.549 -0.141 - 3TET C46 91 1.250 2.723 -0.306 - 3TET C47 92 1.277 2.857 -0.347 - 3TET C48 93 1.260 2.898 -0.482 - 3TET C49 94 1.207 2.816 -0.578 - 3TET C50 95 1.197 2.864 -0.717 - 3TET C51 96 1.313 2.885 -0.798 - 3TET C52 97 1.294 2.897 -0.937 - 3TET C53 98 1.171 2.896 -0.992 - 3TET O6 99 1.162 2.895 -1.123 - 3TET C54 100 1.041 2.868 -1.183 - 3TET C55 101 1.061 2.896 -0.909 - 3TET C56 102 1.070 2.875 -0.771 - 3TET C57 103 1.451 2.880 -0.753 - 3TET C58 104 1.495 2.773 -0.673 - 3TET C59 105 1.624 2.766 -0.630 - 3TET C60 106 1.725 2.862 -0.673 - 3TET C61 107 1.680 2.965 -0.755 - 3TET C62 108 1.543 2.979 -0.789 - 3TET C63 109 1.781 3.075 -0.806 - 3TET N3 110 1.737 3.202 -0.748 - 3TET C64 111 1.791 3.096 -0.957 - 3TET C65 112 1.167 2.686 -0.536 - 3TET C66 113 1.195 2.641 -0.407 - 3TET H39 114 1.319 2.916 -0.266 - 3TET H40 115 1.298 2.997 -0.502 - 3TET H41 116 1.373 2.896 -1.011 - 3TET H42 117 1.063 2.833 -1.284 - 3TET H43 118 0.966 2.947 -1.191 - 3TET H44 119 0.986 2.786 -1.136 - 3TET H45 120 0.963 2.906 -0.954 - 3TET H46 121 0.982 2.867 -0.707 - 3TET H47 122 1.428 2.696 -0.638 - 3TET H48 123 1.653 2.692 -0.557 - 3TET H49 124 1.828 2.864 -0.639 - 3TET H50 125 1.510 3.064 -0.848 - 3TET H51 126 1.880 3.041 -0.778 - 3TET H52 127 1.660 3.251 -0.792 - 3TET H53 128 1.859 3.178 -0.977 - 3TET H54 129 1.690 3.122 -0.988 - 3TET H55 130 1.830 3.002 -0.998 - 3TET H56 131 1.122 2.621 -0.611 - 3TET H57 132 1.174 2.537 -0.388 - 4TET C67 133 1.817 3.280 -0.669 - 4TET O7 134 1.927 3.243 -0.636 - 4TET C68 135 1.759 3.398 -0.603 - 4TET C69 136 1.840 3.507 -0.559 - 4TET C70 137 1.789 3.614 -0.491 - 4TET C71 138 1.656 3.621 -0.450 - 4TET C72 139 1.596 3.735 -0.377 - 4TET C73 140 1.484 3.805 -0.428 - 4TET C74 141 1.441 3.920 -0.358 - 4TET C75 142 1.505 3.970 -0.240 - 4TET O8 143 1.449 4.079 -0.185 - 4TET C76 144 1.512 4.155 -0.082 - 4TET C77 145 1.603 3.889 -0.186 - 4TET C78 146 1.651 3.773 -0.253 - 4TET C79 147 1.408 3.777 -0.550 - 4TET C80 148 1.267 3.778 -0.547 - 4TET C81 149 1.198 3.755 -0.667 - 4TET C82 150 1.264 3.722 -0.782 - 4TET C83 151 1.403 3.719 -0.791 - 4TET C84 152 1.475 3.759 -0.673 - 4TET C85 153 1.465 3.680 -0.924 - 4TET N4 154 1.518 3.551 -0.913 - 4TET C86 155 1.569 3.788 -0.972 - 4TET C87 156 1.571 3.519 -0.501 - 4TET C88 157 1.617 3.408 -0.576 - 4TET H58 158 1.946 3.503 -0.579 - 4TET H59 159 1.856 3.695 -0.462 - 4TET H60 160 1.363 3.986 -0.392 - 4TET H61 161 1.487 4.260 -0.092 - 4TET H62 162 1.622 4.148 -0.079 - 4TET H63 163 1.479 4.122 0.018 - 4TET H64 164 1.638 3.911 -0.085 - 4TET H65 165 1.735 3.718 -0.213 - 4TET H66 166 1.213 3.799 -0.454 - 4TET H67 167 1.089 3.751 -0.666 - 4TET H68 168 1.200 3.696 -0.867 - 4TET H69 169 1.584 3.766 -0.676 - 4TET H70 170 1.389 3.682 -1.003 - 4TET H71 171 1.615 3.537 -0.939 - 4TET H72 172 1.648 3.796 -0.895 - 4TET H73 173 1.527 3.885 -1.001 - 4TET H74 174 1.619 3.746 -1.060 - 4TET H75 175 1.463 3.526 -0.490 - 4TET H76 176 1.546 3.333 -0.611 - 5CAP C89 177 0.857 1.992 0.728 - 5CAP O9 178 0.966 2.073 0.785 - 5CAP H77 179 0.862 1.885 0.754 - 5CAP H78 180 0.846 2.009 0.620 - 5CAP H79 181 0.771 2.037 0.780 - 6CAP C90 182 1.244 3.244 -0.765 - 6CAP C91 183 1.228 3.321 -0.899 - 6CAP C92 184 1.080 3.366 -0.913 - 6CAP C93 185 1.259 3.229 -1.015 - 6CAP O10 186 1.304 3.437 -0.905 - 6CAP C94 187 1.441 3.436 -0.898 - 6CAP O11 188 1.512 3.337 -0.876 - 6CAP H80 189 1.185 3.152 -0.765 - 6CAP H81 190 1.219 3.300 -0.675 - 6CAP H82 191 1.345 3.203 -0.755 - 6CAP H83 192 1.014 3.282 -0.938 - 6CAP H84 193 1.071 3.438 -0.996 - 6CAP H85 194 1.054 3.413 -0.817 - 6CAP H86 195 1.263 3.285 -1.108 - 6CAP H87 196 1.357 3.182 -1.002 - 6CAP H88 197 1.178 3.157 -1.030 - 4.33397 4.33397 4.33397 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40400.0 - 197 - 1TET C1 1 1.505 2.951 0.546 - 1TET O1 2 1.598 2.892 0.488 - 1TET C2 3 1.369 2.886 0.545 - 1TET C3 4 1.262 2.945 0.623 - 1TET C4 5 1.141 2.882 0.627 - 1TET C5 6 1.120 2.757 0.560 - 1TET C6 7 0.991 2.687 0.576 - 1TET C7 8 0.920 2.621 0.472 - 1TET C8 9 0.795 2.571 0.501 - 1TET C9 10 0.737 2.580 0.625 - 1TET O2 11 0.605 2.543 0.628 - 1TET C10 12 0.539 2.543 0.750 - 1TET C11 13 0.812 2.637 0.735 - 1TET C12 14 0.941 2.688 0.707 - 1TET C13 15 0.958 2.637 0.328 - 1TET C14 16 0.944 2.539 0.229 - 1TET C15 17 0.968 2.562 0.093 - 1TET C16 18 1.003 2.685 0.042 - 1TET C17 19 1.024 2.791 0.135 - 1TET C18 20 1.004 2.766 0.271 - 1TET C19 21 1.069 2.924 0.083 - 1TET N1 22 1.214 2.936 0.100 - 1TET C20 23 1.002 3.042 0.159 - 1TET C21 24 1.227 2.703 0.486 - 1TET C22 25 1.354 2.766 0.475 - 1TET H1 26 1.277 3.032 0.684 - 1TET H2 27 1.061 2.930 0.682 - 1TET H3 28 0.737 2.521 0.424 - 1TET H4 29 0.440 2.496 0.749 - 1TET H5 30 0.531 2.648 0.779 - 1TET H6 31 0.598 2.483 0.821 - 1TET H7 32 0.769 2.636 0.834 - 1TET H8 33 0.995 2.740 0.785 - 1TET H9 34 0.917 2.442 0.269 - 1TET H10 35 0.963 2.475 0.028 - 1TET H11 36 1.025 2.693 -0.064 - 1TET H12 37 1.017 2.851 0.336 - 1TET H13 38 1.034 2.935 -0.020 - 1TET H14 39 1.251 2.891 0.184 - 1TET H15 40 1.063 3.080 0.243 - 1TET H16 41 0.899 3.016 0.185 - 1TET H17 42 0.995 3.127 0.090 - 1TET H18 43 1.210 2.609 0.436 - 1TET H19 44 1.430 2.717 0.413 - 2TET C23 45 1.304 2.952 -0.005 - 2TET O3 46 1.258 2.968 -0.114 - 2TET C24 47 1.447 2.959 0.019 - 2TET C25 48 1.501 2.936 0.140 - 2TET C26 49 1.641 2.950 0.161 - 2TET C27 50 1.730 2.978 0.057 - 2TET C28 51 1.871 3.013 0.081 - 2TET C29 52 1.984 2.975 0.006 - 2TET C30 53 2.111 3.029 0.025 - 2TET C31 54 2.128 3.118 0.133 - 2TET O4 55 2.260 3.159 0.163 - 2TET C32 56 2.290 3.177 0.306 - 2TET C33 57 2.017 3.161 0.213 - 2TET C34 58 1.889 3.106 0.187 - 2TET C35 59 1.969 2.874 -0.102 - 2TET C36 60 2.017 2.906 -0.228 - 2TET C37 61 2.002 2.813 -0.332 - 2TET C38 62 1.954 2.688 -0.310 - 2TET C39 63 1.909 2.647 -0.182 - 2TET C40 64 1.919 2.743 -0.075 - 2TET C41 65 1.871 2.506 -0.159 - 2TET N2 66 1.722 2.507 -0.154 - 2TET C42 67 1.932 2.441 -0.032 - 2TET C43 68 1.677 2.989 -0.076 - 2TET C44 69 1.536 2.982 -0.090 - 2TET H20 70 1.448 2.917 0.234 - 2TET H21 71 1.676 2.950 0.263 - 2TET H22 72 2.198 3.002 -0.035 - 2TET H23 73 2.259 3.095 0.372 - 2TET H24 74 2.246 3.267 0.349 - 2TET H25 75 2.397 3.197 0.318 - 2TET H26 76 2.035 3.234 0.292 - 2TET H27 77 1.802 3.143 0.239 - 2TET H28 78 2.064 3.002 -0.248 - 2TET H29 79 2.032 2.841 -0.433 - 2TET H30 80 1.953 2.621 -0.396 - 2TET H31 81 1.883 2.727 0.026 - 2TET H32 82 1.909 2.453 -0.247 - 2TET H33 83 1.674 2.595 -0.138 - 2TET H34 84 2.037 2.471 -0.025 - 2TET H35 85 1.926 2.332 -0.045 - 2TET H36 86 1.878 2.474 0.056 - 2TET H37 87 1.741 3.009 -0.160 - 2TET H38 88 1.497 2.982 -0.191 - 3TET C45 89 1.649 2.408 -0.220 - 3TET O5 90 1.711 2.310 -0.259 - 3TET C46 91 1.502 2.424 -0.225 - 3TET C47 92 1.432 2.542 -0.199 - 3TET C48 93 1.289 2.545 -0.205 - 3TET C49 94 1.218 2.433 -0.253 - 3TET C50 95 1.072 2.439 -0.268 - 3TET C51 96 1.008 2.546 -0.334 - 3TET C52 97 0.868 2.543 -0.342 - 3TET C53 98 0.791 2.455 -0.273 - 3TET O6 99 0.655 2.458 -0.281 - 3TET C54 100 0.595 2.335 -0.316 - 3TET C55 101 0.858 2.353 -0.201 - 3TET C56 102 1.001 2.348 -0.193 - 3TET C57 103 1.084 2.649 -0.403 - 3TET C58 104 1.188 2.615 -0.494 - 3TET C59 105 1.254 2.716 -0.567 - 3TET C60 106 1.220 2.846 -0.538 - 3TET C61 107 1.124 2.880 -0.447 - 3TET C62 108 1.050 2.777 -0.388 - 3TET C63 109 1.077 3.023 -0.436 - 3TET N3 110 1.184 3.104 -0.386 - 3TET C64 111 0.959 3.042 -0.342 - 3TET C65 112 1.292 2.315 -0.282 - 3TET C66 113 1.433 2.312 -0.268 - 3TET H39 114 1.477 2.632 -0.159 - 3TET H40 115 1.244 2.637 -0.171 - 3TET H41 116 0.806 2.617 -0.394 - 3TET H42 117 0.665 2.251 -0.311 - 3TET H43 118 0.553 2.339 -0.416 - 3TET H44 119 0.517 2.309 -0.243 - 3TET H45 120 0.804 2.280 -0.143 - 3TET H46 121 1.040 2.268 -0.130 - 3TET H47 122 1.216 2.511 -0.507 - 3TET H48 123 1.329 2.694 -0.642 - 3TET H49 124 1.272 2.927 -0.589 - 3TET H50 125 0.961 2.792 -0.326 - 3TET H51 126 1.040 3.054 -0.535 - 3TET H52 127 1.222 3.080 -0.295 - 3TET H53 128 0.872 3.000 -0.394 - 3TET H54 129 0.938 3.148 -0.327 - 3TET H55 130 0.982 2.996 -0.245 - 3TET H56 131 1.233 2.230 -0.316 - 3TET H57 132 1.476 2.216 -0.296 - 4TET C67 133 1.270 3.172 -0.470 - 4TET O7 134 1.252 3.176 -0.596 - 4TET C68 135 1.397 3.236 -0.411 - 4TET C69 136 1.491 3.300 -0.495 - 4TET C70 137 1.610 3.349 -0.445 - 4TET C71 138 1.642 3.342 -0.306 - 4TET C72 139 1.760 3.394 -0.241 - 4TET C73 140 1.797 3.529 -0.239 - 4TET C74 141 1.919 3.572 -0.187 - 4TET C75 142 2.006 3.477 -0.136 - 4TET O8 143 2.122 3.529 -0.084 - 4TET C76 144 2.231 3.440 -0.044 - 4TET C77 145 1.972 3.343 -0.145 - 4TET C78 146 1.855 3.302 -0.197 - 4TET C79 147 1.717 3.636 -0.304 - 4TET C80 148 1.580 3.643 -0.271 - 4TET C81 149 1.501 3.749 -0.325 - 4TET C82 150 1.550 3.836 -0.415 - 4TET C83 151 1.689 3.831 -0.440 - 4TET C84 152 1.774 3.733 -0.388 - 4TET C85 153 1.749 3.923 -0.540 - 4TET N4 154 1.791 3.853 -0.661 - 4TET C86 155 1.877 3.992 -0.482 - 4TET C87 156 1.550 3.279 -0.225 - 4TET C88 157 1.430 3.226 -0.277 - 4TET H58 158 1.465 3.306 -0.600 - 4TET H59 159 1.676 3.396 -0.518 - 4TET H60 160 1.938 3.678 -0.181 - 4TET H61 161 2.190 3.380 0.039 - 4TET H62 162 2.313 3.507 -0.017 - 4TET H63 163 2.262 3.370 -0.122 - 4TET H64 164 2.039 3.263 -0.115 - 4TET H65 165 1.839 3.195 -0.212 - 4TET H66 166 1.528 3.572 -0.206 - 4TET H67 167 1.395 3.760 -0.301 - 4TET H68 168 1.489 3.918 -0.452 - 4TET H69 169 1.876 3.723 -0.425 - 4TET H70 170 1.678 4.001 -0.569 - 4TET H71 171 1.828 3.758 -0.651 - 4TET H72 172 1.910 4.066 -0.555 - 4TET H73 173 1.956 3.916 -0.473 - 4TET H74 174 1.871 4.032 -0.380 - 4TET H75 175 1.563 3.280 -0.117 - 4TET H76 176 1.357 3.177 -0.214 - 5CAP C89 177 1.645 3.124 0.595 - 5CAP O9 178 1.514 3.077 0.593 - 5CAP H77 179 1.680 3.175 0.504 - 5CAP H78 180 1.717 3.051 0.632 - 5CAP H79 181 1.632 3.196 0.676 - 6CAP C90 182 1.996 3.946 -1.017 - 6CAP C91 183 1.886 3.841 -1.007 - 6CAP C92 184 1.942 3.718 -1.068 - 6CAP C93 185 1.766 3.890 -1.093 - 6CAP O10 186 1.850 3.801 -0.874 - 6CAP C94 187 1.788 3.891 -0.788 - 6CAP O11 188 1.737 4.000 -0.824 - 6CAP H80 189 1.972 4.030 -0.952 - 6CAP H81 190 1.998 3.979 -1.122 - 6CAP H82 191 2.095 3.908 -0.991 - 6CAP H83 192 1.983 3.729 -1.169 - 6CAP H84 193 1.866 3.640 -1.076 - 6CAP H85 194 2.025 3.689 -1.002 - 6CAP H86 195 1.772 3.999 -1.105 - 6CAP H87 196 1.776 3.845 -1.193 - 6CAP H88 197 1.666 3.868 -1.056 - 4.33629 4.33629 4.33629 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40600.0 - 197 - 1TET C1 1 1.532 2.617 1.214 - 1TET O1 2 1.523 2.544 1.312 - 1TET C2 3 1.413 2.621 1.123 - 1TET C3 4 1.414 2.686 0.998 - 1TET C4 5 1.300 2.691 0.919 - 1TET C5 6 1.183 2.627 0.957 - 1TET C6 7 1.065 2.619 0.873 - 1TET C7 8 1.083 2.605 0.732 - 1TET C8 9 0.962 2.604 0.649 - 1TET C9 10 0.834 2.620 0.696 - 1TET O2 11 0.720 2.615 0.617 - 1TET C10 12 0.729 2.592 0.474 - 1TET C11 13 0.824 2.634 0.838 - 1TET C12 14 0.932 2.643 0.924 - 1TET C13 15 1.210 2.579 0.664 - 1TET C14 16 1.272 2.452 0.684 - 1TET C15 17 1.377 2.407 0.600 - 1TET C16 18 1.420 2.491 0.503 - 1TET C17 19 1.372 2.623 0.483 - 1TET C18 20 1.265 2.664 0.562 - 1TET C19 21 1.423 2.714 0.374 - 1TET N1 22 1.505 2.647 0.272 - 1TET C20 23 1.506 2.826 0.438 - 1TET C21 24 1.182 2.554 1.078 - 1TET C22 25 1.291 2.560 1.162 - 1TET H1 26 1.497 2.745 0.962 - 1TET H2 27 1.307 2.742 0.824 - 1TET H3 28 0.976 2.582 0.544 - 1TET H4 29 0.808 2.522 0.448 - 1TET H5 30 0.741 2.686 0.420 - 1TET H6 31 0.634 2.546 0.443 - 1TET H7 32 0.723 2.648 0.874 - 1TET H8 33 0.915 2.658 1.030 - 1TET H9 34 1.236 2.389 0.764 - 1TET H10 35 1.418 2.308 0.614 - 1TET H11 36 1.496 2.451 0.437 - 1TET H12 37 1.224 2.761 0.539 - 1TET H13 38 1.343 2.756 0.311 - 1TET H14 39 1.600 2.681 0.257 - 1TET H15 40 1.587 2.783 0.498 - 1TET H16 41 1.440 2.887 0.500 - 1TET H17 42 1.549 2.895 0.365 - 1TET H18 43 1.096 2.502 1.116 - 1TET H19 44 1.279 2.517 1.261 - 2TET C23 45 1.461 2.564 0.174 - 2TET O3 46 1.340 2.547 0.163 - 2TET C24 47 1.557 2.500 0.087 - 2TET C25 48 1.529 2.460 -0.049 - 2TET C26 49 1.624 2.385 -0.115 - 2TET C27 50 1.748 2.353 -0.066 - 2TET C28 51 1.845 2.280 -0.155 - 2TET C29 52 1.987 2.310 -0.152 - 2TET C30 53 2.073 2.227 -0.229 - 2TET C31 54 2.025 2.123 -0.314 - 2TET O4 55 2.114 2.054 -0.394 - 2TET C32 56 2.084 1.936 -0.463 - 2TET C33 57 1.889 2.102 -0.305 - 2TET C34 58 1.800 2.169 -0.223 - 2TET C35 59 2.052 2.412 -0.072 - 2TET C36 60 2.157 2.382 0.016 - 2TET C37 61 2.218 2.476 0.100 - 2TET C38 62 2.183 2.610 0.083 - 2TET C39 63 2.077 2.645 -0.007 - 2TET C40 64 2.007 2.550 -0.086 - 2TET C41 65 2.020 2.785 -0.011 - 2TET N2 66 1.883 2.797 -0.056 - 2TET C42 67 2.107 2.872 -0.111 - 2TET C43 68 1.782 2.391 0.064 - 2TET C44 69 1.688 2.464 0.139 - 2TET H20 70 1.429 2.474 -0.090 - 2TET H21 71 1.593 2.355 -0.215 - 2TET H22 72 2.179 2.251 -0.222 - 2TET H23 73 2.169 1.895 -0.518 - 2TET H24 74 2.000 1.953 -0.531 - 2TET H25 75 2.050 1.862 -0.390 - 2TET H26 76 1.852 2.028 -0.375 - 2TET H27 77 1.695 2.140 -0.216 - 2TET H28 78 2.183 2.278 0.030 - 2TET H29 79 2.275 2.433 0.182 - 2TET H30 80 2.238 2.686 0.139 - 2TET H31 81 1.928 2.571 -0.157 - 2TET H32 82 2.038 2.833 0.086 - 2TET H33 83 1.872 2.802 -0.157 - 2TET H34 84 2.069 2.975 -0.117 - 2TET H35 85 2.100 2.829 -0.211 - 2TET H36 86 2.207 2.874 -0.065 - 2TET H37 87 1.880 2.370 0.107 - 2TET H38 88 1.700 2.489 0.245 - 3TET C45 89 1.766 2.784 0.017 - 3TET O5 90 1.771 2.782 0.139 - 3TET C46 91 1.636 2.800 -0.054 - 3TET C47 92 1.516 2.846 0.014 - 3TET C48 93 1.391 2.840 -0.050 - 3TET C49 94 1.375 2.807 -0.188 - 3TET C50 95 1.246 2.796 -0.251 - 3TET C51 96 1.211 2.861 -0.374 - 3TET C52 97 1.090 2.823 -0.433 - 3TET C53 98 0.997 2.736 -0.374 - 3TET O6 99 0.887 2.702 -0.451 - 3TET C54 100 0.822 2.580 -0.417 - 3TET C55 101 1.031 2.683 -0.249 - 3TET C56 102 1.153 2.713 -0.186 - 3TET C57 103 1.292 2.971 -0.431 - 3TET C58 104 1.325 2.971 -0.572 - 3TET C59 105 1.394 3.084 -0.625 - 3TET C60 106 1.442 3.183 -0.540 - 3TET C61 107 1.416 3.185 -0.403 - 3TET C62 108 1.339 3.074 -0.350 - 3TET C63 109 1.456 3.298 -0.305 - 3TET N3 110 1.415 3.425 -0.361 - 3TET C64 111 1.608 3.296 -0.285 - 3TET C65 112 1.492 2.766 -0.252 - 3TET C66 113 1.617 2.756 -0.188 - 3TET H39 114 1.528 2.890 0.112 - 3TET H40 115 1.299 2.871 -0.001 - 3TET H41 116 1.054 2.868 -0.525 - 3TET H42 117 0.788 2.569 -0.314 - 3TET H43 118 0.886 2.497 -0.450 - 3TET H44 119 0.732 2.579 -0.479 - 3TET H45 120 0.959 2.618 -0.200 - 3TET H46 121 1.181 2.666 -0.091 - 3TET H47 122 1.291 2.893 -0.640 - 3TET H48 123 1.420 3.094 -0.729 - 3TET H49 124 1.504 3.261 -0.582 - 3TET H50 125 1.312 3.064 -0.246 - 3TET H51 126 1.397 3.275 -0.215 - 3TET H52 127 1.410 3.426 -0.463 - 3TET H53 128 1.640 3.191 -0.274 - 3TET H54 129 1.644 3.349 -0.197 - 3TET H55 130 1.652 3.339 -0.376 - 3TET H56 131 1.494 2.737 -0.357 - 3TET H57 132 1.698 2.718 -0.249 - 4TET C67 133 1.414 3.549 -0.300 - 4TET O7 134 1.444 3.552 -0.178 - 4TET C68 135 1.377 3.667 -0.377 - 4TET C69 136 1.391 3.795 -0.314 - 4TET C70 137 1.347 3.909 -0.373 - 4TET C71 138 1.297 3.913 -0.504 - 4TET C72 139 1.249 4.045 -0.552 - 4TET C73 140 1.287 4.107 -0.673 - 4TET C74 141 1.224 4.227 -0.714 - 4TET C75 142 1.136 4.292 -0.627 - 4TET O8 143 1.080 4.412 -0.653 - 4TET C76 144 1.020 4.430 -0.787 - 4TET C77 145 1.105 4.237 -0.508 - 4TET C78 146 1.158 4.112 -0.471 - 4TET C79 147 1.380 4.049 -0.771 - 4TET C80 148 1.350 4.045 -0.910 - 4TET C81 149 1.440 3.991 -1.003 - 4TET C82 150 1.551 3.927 -0.961 - 4TET C83 151 1.585 3.924 -0.820 - 4TET C84 152 1.492 3.986 -0.731 - 4TET C85 153 1.704 3.849 -0.761 - 4TET N4 154 1.661 3.729 -0.693 - 4TET C86 155 1.794 3.945 -0.676 - 4TET C87 156 1.299 3.787 -0.572 - 4TET C88 157 1.334 3.669 -0.512 - 4TET H58 158 1.433 3.804 -0.214 - 4TET H59 159 1.360 4.001 -0.316 - 4TET H60 160 1.256 4.275 -0.805 - 4TET H61 161 1.096 4.419 -0.865 - 4TET H62 162 0.972 4.527 -0.798 - 4TET H63 163 0.941 4.357 -0.806 - 4TET H64 164 1.044 4.283 -0.432 - 4TET H65 165 1.134 4.074 -0.373 - 4TET H66 166 1.262 4.098 -0.942 - 4TET H67 167 1.416 4.002 -1.109 - 4TET H68 168 1.622 3.881 -1.030 - 4TET H69 169 1.518 3.984 -0.626 - 4TET H70 170 1.772 3.811 -0.838 - 4TET H71 171 1.625 3.745 -0.598 - 4TET H72 172 1.755 3.956 -0.575 - 4TET H73 173 1.802 4.039 -0.732 - 4TET H74 174 1.890 3.896 -0.663 - 4TET H75 175 1.273 3.796 -0.677 - 4TET H76 176 1.343 3.580 -0.573 - 5CAP C89 177 1.751 2.700 1.266 - 5CAP O9 178 1.632 2.706 1.183 - 5CAP H77 179 1.722 2.740 1.364 - 5CAP H78 180 1.837 2.756 1.226 - 5CAP H79 181 1.784 2.599 1.290 - 6CAP C90 182 1.580 3.530 -1.098 - 6CAP C91 183 1.533 3.511 -0.957 - 6CAP C92 184 1.521 3.368 -0.921 - 6CAP C93 185 1.390 3.575 -0.937 - 6CAP O10 186 1.625 3.598 -0.885 - 6CAP C94 187 1.610 3.617 -0.751 - 6CAP O11 188 1.569 3.535 -0.673 - 6CAP H80 189 1.671 3.472 -1.114 - 6CAP H81 190 1.603 3.633 -1.129 - 6CAP H82 191 1.509 3.494 -1.173 - 6CAP H83 192 1.456 3.309 -0.986 - 6CAP H84 193 1.483 3.352 -0.819 - 6CAP H85 194 1.619 3.321 -0.922 - 6CAP H86 195 1.310 3.528 -0.995 - 6CAP H87 196 1.362 3.548 -0.835 - 6CAP H88 197 1.380 3.684 -0.948 - 4.34249 4.34249 4.34249 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 41000.0 - 197 - 1TET C1 1 1.329 2.059 0.681 - 1TET O1 2 1.281 2.076 0.571 - 1TET C2 3 1.388 2.176 0.740 - 1TET C3 4 1.413 2.303 0.678 - 1TET C4 5 1.455 2.412 0.743 - 1TET C5 6 1.512 2.398 0.870 - 1TET C6 7 1.579 2.510 0.942 - 1TET C7 8 1.522 2.639 0.972 - 1TET C8 9 1.602 2.731 1.045 - 1TET C9 10 1.732 2.697 1.090 - 1TET O2 11 1.791 2.793 1.170 - 1TET C10 12 1.922 2.777 1.211 - 1TET C11 13 1.778 2.568 1.072 - 1TET C12 14 1.703 2.474 0.998 - 1TET C13 15 1.380 2.674 0.931 - 1TET C14 16 1.275 2.582 0.946 - 1TET C15 17 1.151 2.622 0.899 - 1TET C16 18 1.127 2.752 0.850 - 1TET C17 19 1.232 2.847 0.852 - 1TET C18 20 1.358 2.806 0.888 - 1TET C19 21 1.208 2.989 0.812 - 1TET N1 22 1.283 3.013 0.693 - 1TET C20 23 1.239 3.081 0.929 - 1TET C21 24 1.485 2.278 0.940 - 1TET C22 25 1.431 2.168 0.874 - 1TET H1 26 1.388 2.308 0.573 - 1TET H2 27 1.472 2.501 0.683 - 1TET H3 28 1.567 2.830 1.069 - 1TET H4 29 1.984 2.741 1.129 - 1TET H5 30 1.918 2.697 1.285 - 1TET H6 31 1.966 2.867 1.254 - 1TET H7 32 1.875 2.544 1.113 - 1TET H8 33 1.732 2.372 0.974 - 1TET H9 34 1.282 2.479 0.980 - 1TET H10 35 1.062 2.560 0.909 - 1TET H11 36 1.029 2.785 0.817 - 1TET H12 37 1.443 2.874 0.885 - 1TET H13 38 1.100 2.996 0.795 - 1TET H14 39 1.332 2.932 0.656 - 1TET H15 40 1.240 3.184 0.891 - 1TET H16 41 1.339 3.053 0.963 - 1TET H17 42 1.174 3.067 1.015 - 1TET H18 43 1.510 2.269 1.045 - 1TET H19 44 1.417 2.074 0.928 - 2TET C23 45 1.253 3.111 0.590 - 2TET O3 46 1.154 3.183 0.602 - 2TET C24 47 1.351 3.140 0.485 - 2TET C25 48 1.327 3.232 0.377 - 2TET C26 49 1.419 3.259 0.280 - 2TET C27 50 1.542 3.191 0.275 - 2TET C28 51 1.649 3.219 0.175 - 2TET C29 52 1.705 3.110 0.095 - 2TET C30 53 1.808 3.142 0.005 - 2TET C31 54 1.861 3.270 -0.003 - 2TET O4 55 1.968 3.313 -0.079 - 2TET C32 56 2.056 3.222 -0.139 - 2TET C33 57 1.809 3.370 0.085 - 2TET C34 58 1.703 3.345 0.169 - 2TET C35 59 1.648 2.978 0.095 - 2TET C36 60 1.734 2.867 0.111 - 2TET C37 61 1.688 2.739 0.094 - 2TET C38 62 1.551 2.722 0.057 - 2TET C39 63 1.466 2.832 0.040 - 2TET C40 64 1.521 2.958 0.063 - 2TET C41 65 1.316 2.801 0.004 - 2TET N2 66 1.289 2.836 -0.135 - 2TET C42 67 1.218 2.876 0.097 - 2TET C43 68 1.568 3.098 0.377 - 2TET C44 69 1.477 3.066 0.479 - 2TET H20 70 1.231 3.282 0.374 - 2TET H21 71 1.391 3.325 0.199 - 2TET H22 72 1.854 3.066 -0.056 - 2TET H23 73 2.147 3.277 -0.167 - 2TET H24 74 2.009 3.174 -0.226 - 2TET H25 75 2.091 3.147 -0.068 - 2TET H26 76 1.846 3.471 0.088 - 2TET H27 77 1.669 3.430 0.227 - 2TET H28 78 1.835 2.881 0.149 - 2TET H29 79 1.748 2.650 0.106 - 2TET H30 80 1.527 2.616 0.054 - 2TET H31 81 1.459 3.045 0.043 - 2TET H32 82 1.306 2.693 0.017 - 2TET H33 83 1.355 2.902 -0.173 - 2TET H34 84 1.234 2.982 0.085 - 2TET H35 85 1.235 2.844 0.201 - 2TET H36 86 1.113 2.850 0.073 - 2TET H37 87 1.656 3.036 0.361 - 2TET H38 88 1.510 2.998 0.557 - 3TET C45 89 1.216 2.759 -0.223 - 3TET O5 90 1.158 2.665 -0.171 - 3TET C46 91 1.204 2.795 -0.368 - 3TET C47 92 1.281 2.897 -0.424 - 3TET C48 93 1.263 2.933 -0.561 - 3TET C49 94 1.164 2.871 -0.641 - 3TET C50 95 1.146 2.907 -0.783 - 3TET C51 96 1.252 2.900 -0.873 - 3TET C52 97 1.234 2.948 -1.009 - 3TET C53 98 1.117 3.013 -1.046 - 3TET O6 99 1.108 3.056 -1.178 - 3TET C54 100 1.003 3.136 -1.221 - 3TET C55 101 1.018 3.028 -0.950 - 3TET C56 102 1.033 2.976 -0.820 - 3TET C57 103 1.378 2.830 -0.841 - 3TET C58 104 1.388 2.708 -0.775 - 3TET C59 105 1.510 2.648 -0.754 - 3TET C60 106 1.627 2.710 -0.802 - 3TET C61 107 1.621 2.842 -0.853 - 3TET C62 108 1.497 2.901 -0.873 - 3TET C63 109 1.752 2.918 -0.879 - 3TET N3 110 1.748 3.045 -0.806 - 3TET C64 111 1.758 2.953 -1.029 - 3TET C65 112 1.086 2.772 -0.585 - 3TET C66 113 1.108 2.736 -0.453 - 3TET H39 114 1.351 2.957 -0.367 - 3TET H40 115 1.332 3.004 -0.606 - 3TET H41 116 1.309 2.936 -1.087 - 3TET H42 117 1.047 3.192 -1.304 - 3TET H43 118 0.974 3.206 -1.142 - 3TET H44 119 0.910 3.086 -1.248 - 3TET H45 120 0.925 3.079 -0.970 - 3TET H46 121 0.956 2.984 -0.745 - 3TET H47 122 1.293 2.667 -0.739 - 3TET H48 123 1.535 2.555 -0.704 - 3TET H49 124 1.720 2.657 -0.780 - 3TET H50 125 1.506 3.000 -0.916 - 3TET H51 126 1.835 2.855 -0.844 - 3TET H52 127 1.696 3.121 -0.850 - 3TET H53 128 1.750 2.861 -1.088 - 3TET H54 129 1.853 3.003 -1.054 - 3TET H55 130 1.675 3.017 -1.059 - 3TET H56 131 1.008 2.719 -0.639 - 3TET H57 132 1.051 2.648 -0.424 - 4TET C67 133 1.781 3.055 -0.669 - 4TET O7 134 1.842 2.965 -0.621 - 4TET C68 135 1.737 3.168 -0.580 - 4TET C69 136 1.830 3.225 -0.491 - 4TET C70 137 1.786 3.335 -0.413 - 4TET C71 138 1.658 3.398 -0.437 - 4TET C72 139 1.617 3.505 -0.347 - 4TET C73 140 1.536 3.615 -0.392 - 4TET C74 141 1.494 3.707 -0.297 - 4TET C75 142 1.520 3.693 -0.163 - 4TET O8 143 1.463 3.788 -0.081 - 4TET C76 144 1.469 3.758 0.060 - 4TET C77 145 1.611 3.588 -0.122 - 4TET C78 146 1.657 3.495 -0.214 - 4TET C79 147 1.493 3.644 -0.529 - 4TET C80 148 1.359 3.655 -0.554 - 4TET C81 149 1.306 3.661 -0.684 - 4TET C82 150 1.398 3.656 -0.785 - 4TET C83 151 1.536 3.639 -0.760 - 4TET C84 152 1.583 3.639 -0.628 - 4TET C85 153 1.623 3.632 -0.885 - 4TET N4 154 1.676 3.498 -0.898 - 4TET C86 155 1.745 3.725 -0.860 - 4TET C87 156 1.569 3.338 -0.528 - 4TET C88 157 1.602 3.224 -0.596 - 4TET H58 158 1.927 3.183 -0.470 - 4TET H59 159 1.859 3.371 -0.341 - 4TET H60 160 1.423 3.781 -0.332 - 4TET H61 161 1.390 3.809 0.116 - 4TET H62 162 1.562 3.792 0.106 - 4TET H63 163 1.460 3.650 0.080 - 4TET H64 164 1.647 3.588 -0.021 - 4TET H65 165 1.715 3.409 -0.181 - 4TET H66 166 1.285 3.652 -0.474 - 4TET H67 167 1.204 3.690 -0.703 - 4TET H68 168 1.366 3.647 -0.888 - 4TET H69 169 1.689 3.627 -0.608 - 4TET H70 170 1.581 3.665 -0.980 - 4TET H71 171 1.755 3.467 -0.840 - 4TET H72 172 1.809 3.728 -0.948 - 4TET H73 173 1.806 3.695 -0.774 - 4TET H74 174 1.703 3.825 -0.848 - 4TET H75 175 1.472 3.382 -0.545 - 4TET H76 176 1.534 3.184 -0.669 - 5CAP C89 177 1.278 1.829 0.679 - 5CAP O9 178 1.334 1.939 0.746 - 5CAP H77 179 1.299 1.735 0.730 - 5CAP H78 180 1.322 1.825 0.579 - 5CAP H79 181 1.169 1.835 0.673 - 6CAP C90 182 1.306 3.287 -0.889 - 6CAP C91 183 1.364 3.341 -1.026 - 6CAP C92 184 1.255 3.427 -1.099 - 6CAP C93 185 1.418 3.232 -1.120 - 6CAP O10 186 1.473 3.430 -0.991 - 6CAP C94 187 1.594 3.399 -0.939 - 6CAP O11 188 1.629 3.285 -0.910 - 6CAP H80 189 1.308 3.372 -0.820 - 6CAP H81 190 1.373 3.208 -0.851 - 6CAP H82 191 1.204 3.249 -0.897 - 6CAP H83 192 1.289 3.459 -1.198 - 6CAP H84 193 1.228 3.509 -1.033 - 6CAP H85 194 1.166 3.369 -1.126 - 6CAP H86 195 1.335 3.190 -1.176 - 6CAP H87 196 1.490 3.279 -1.187 - 6CAP H88 197 1.461 3.152 -1.058 - 4.32421 4.32421 4.32421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 41400.0 - 197 - 1TET C1 1 0.967 2.407 0.181 - 1TET O1 2 0.920 2.491 0.254 - 1TET C2 3 1.111 2.371 0.197 - 1TET C3 4 1.188 2.437 0.297 - 1TET C4 5 1.320 2.403 0.319 - 1TET C5 6 1.385 2.302 0.235 - 1TET C6 7 1.534 2.272 0.248 - 1TET C7 8 1.606 2.242 0.373 - 1TET C8 9 1.743 2.222 0.371 - 1TET C9 10 1.817 2.232 0.257 - 1TET O2 11 1.950 2.205 0.262 - 1TET C10 12 2.014 2.149 0.147 - 1TET C11 13 1.748 2.271 0.135 - 1TET C12 14 1.608 2.293 0.135 - 1TET C13 15 1.542 2.223 0.501 - 1TET C14 16 1.413 2.162 0.511 - 1TET C15 17 1.349 2.153 0.638 - 1TET C16 18 1.404 2.199 0.755 - 1TET C17 19 1.536 2.258 0.747 - 1TET C18 20 1.599 2.266 0.624 - 1TET C19 21 1.603 2.308 0.871 - 1TET N1 22 1.663 2.442 0.854 - 1TET C20 23 1.720 2.214 0.908 - 1TET C21 24 1.306 2.252 0.132 - 1TET C22 25 1.171 2.275 0.122 - 1TET H1 26 1.145 2.509 0.367 - 1TET H2 27 1.362 2.465 0.398 - 1TET H3 28 1.793 2.203 0.465 - 1TET H4 29 2.016 2.228 0.071 - 1TET H5 30 1.952 2.065 0.112 - 1TET H6 31 2.110 2.109 0.181 - 1TET H7 32 1.815 2.291 0.051 - 1TET H8 33 1.560 2.330 0.045 - 1TET H9 34 1.361 2.123 0.424 - 1TET H10 35 1.250 2.109 0.643 - 1TET H11 36 1.356 2.207 0.852 - 1TET H12 37 1.699 2.308 0.625 - 1TET H13 38 1.531 2.314 0.953 - 1TET H14 39 1.752 2.450 0.805 - 1TET H15 40 1.670 2.120 0.933 - 1TET H16 41 1.771 2.254 0.996 - 1TET H17 42 1.782 2.196 0.820 - 1TET H18 43 1.357 2.184 0.064 - 1TET H19 44 1.117 2.212 0.052 - 2TET C23 45 1.598 2.564 0.883 - 2TET O3 46 1.495 2.555 0.946 - 2TET C24 47 1.653 2.696 0.842 - 2TET C25 48 1.774 2.704 0.777 - 2TET C26 49 1.812 2.829 0.732 - 2TET C27 50 1.744 2.947 0.743 - 2TET C28 51 1.804 3.071 0.698 - 2TET C29 52 1.731 3.166 0.624 - 2TET C30 53 1.797 3.284 0.596 - 2TET C31 54 1.922 3.319 0.641 - 2TET O4 55 1.984 3.439 0.615 - 2TET C32 56 1.949 3.525 0.499 - 2TET C33 57 1.991 3.228 0.717 - 2TET C34 58 1.938 3.103 0.735 - 2TET C35 59 1.595 3.140 0.573 - 2TET C36 60 1.504 3.250 0.592 - 2TET C37 61 1.384 3.247 0.532 - 2TET C38 62 1.334 3.131 0.471 - 2TET C39 63 1.419 3.016 0.455 - 2TET C40 64 1.544 3.021 0.514 - 2TET C41 65 1.375 2.897 0.368 - 2TET N2 66 1.306 2.946 0.251 - 2TET C42 67 1.284 2.812 0.456 - 2TET C43 68 1.618 2.940 0.811 - 2TET C44 69 1.575 2.814 0.856 - 2TET H20 70 1.832 2.617 0.746 - 2TET H21 71 1.905 2.828 0.676 - 2TET H22 72 1.750 3.357 0.530 - 2TET H23 73 2.024 3.604 0.490 - 2TET H24 74 1.851 3.566 0.525 - 2TET H25 75 1.948 3.468 0.405 - 2TET H26 76 2.091 3.254 0.749 - 2TET H27 77 2.007 3.030 0.778 - 2TET H28 78 1.536 3.332 0.657 - 2TET H29 79 1.312 3.327 0.544 - 2TET H30 80 1.231 3.127 0.440 - 2TET H31 81 1.609 2.935 0.500 - 2TET H32 82 1.460 2.837 0.334 - 2TET H33 83 1.203 2.951 0.248 - 2TET H34 84 1.265 2.724 0.395 - 2TET H35 85 1.192 2.860 0.491 - 2TET H36 86 1.333 2.781 0.548 - 2TET H37 87 1.559 3.028 0.835 - 2TET H38 88 1.479 2.806 0.908 - 3TET C45 89 1.371 3.008 0.150 - 3TET O5 90 1.493 2.998 0.145 - 3TET C46 91 1.301 3.074 0.045 - 3TET C47 92 1.354 3.088 -0.086 - 3TET C48 93 1.281 3.154 -0.186 - 3TET C49 94 1.153 3.201 -0.168 - 3TET C50 95 1.080 3.270 -0.282 - 3TET C51 96 1.067 3.228 -0.418 - 3TET C52 97 1.006 3.315 -0.511 - 3TET C53 98 0.944 3.437 -0.470 - 3TET O6 99 0.890 3.515 -0.572 - 3TET C54 100 0.919 3.655 -0.546 - 3TET C55 101 0.943 3.471 -0.339 - 3TET C56 102 1.014 3.391 -0.245 - 3TET C57 103 1.116 3.102 -0.469 - 3TET C58 104 1.100 2.985 -0.397 - 3TET C59 105 1.146 2.862 -0.454 - 3TET C60 106 1.214 2.862 -0.571 - 3TET C61 107 1.233 2.978 -0.645 - 3TET C62 108 1.186 3.098 -0.593 - 3TET C63 109 1.306 2.970 -0.776 - 3TET N3 110 1.408 3.076 -0.777 - 3TET C64 111 1.213 2.996 -0.892 - 3TET C65 112 1.103 3.195 -0.035 - 3TET C66 113 1.170 3.133 0.068 - 3TET H39 114 1.447 3.043 -0.120 - 3TET H40 115 1.329 3.176 -0.281 - 3TET H41 116 1.002 3.293 -0.617 - 3TET H42 117 0.888 3.718 -0.629 - 3TET H43 118 1.027 3.670 -0.540 - 3TET H44 119 0.867 3.691 -0.456 - 3TET H45 120 0.890 3.559 -0.304 - 3TET H46 121 1.018 3.424 -0.142 - 3TET H47 122 1.047 2.976 -0.303 - 3TET H48 123 1.121 2.767 -0.409 - 3TET H49 124 1.253 2.769 -0.608 - 3TET H50 125 1.197 3.188 -0.652 - 3TET H51 126 1.349 2.871 -0.791 - 3TET H52 127 1.381 3.174 -0.789 - 3TET H53 128 1.272 3.003 -0.984 - 3TET H54 129 1.155 3.088 -0.883 - 3TET H55 130 1.149 2.907 -0.897 - 3TET H56 131 1.003 3.227 -0.008 - 3TET H57 132 1.127 3.126 0.167 - 4TET C67 133 1.540 3.050 -0.751 - 4TET O7 134 1.596 2.943 -0.746 - 4TET C68 135 1.629 3.171 -0.742 - 4TET C69 136 1.764 3.158 -0.771 - 4TET C70 137 1.847 3.266 -0.760 - 4TET C71 138 1.806 3.391 -0.712 - 4TET C72 139 1.903 3.499 -0.706 - 4TET C73 140 1.882 3.630 -0.744 - 4TET C74 141 1.982 3.728 -0.725 - 4TET C75 142 2.102 3.707 -0.666 - 4TET O8 143 2.192 3.812 -0.654 - 4TET C76 144 2.288 3.810 -0.549 - 4TET C77 145 2.128 3.570 -0.628 - 4TET C78 146 2.030 3.470 -0.645 - 4TET C79 147 1.757 3.673 -0.814 - 4TET C80 148 1.703 3.800 -0.796 - 4TET C81 149 1.592 3.838 -0.878 - 4TET C82 150 1.533 3.748 -0.965 - 4TET C83 151 1.584 3.622 -0.985 - 4TET C84 152 1.699 3.589 -0.906 - 4TET C85 153 1.521 3.524 -1.071 - 4TET N4 154 1.465 3.425 -0.982 - 4TET C86 155 1.618 3.457 -1.172 - 4TET C87 156 1.672 3.401 -0.669 - 4TET C88 157 1.586 3.293 -0.689 - 4TET H58 158 1.802 3.066 -0.814 - 4TET H59 159 1.951 3.259 -0.791 - 4TET H60 160 1.973 3.830 -0.762 - 4TET H61 161 2.374 3.752 -0.584 - 4TET H62 162 2.251 3.756 -0.461 - 4TET H63 163 2.320 3.911 -0.518 - 4TET H64 164 2.223 3.543 -0.582 - 4TET H65 165 2.051 3.367 -0.619 - 4TET H66 166 1.744 3.875 -0.728 - 4TET H67 167 1.554 3.939 -0.864 - 4TET H68 168 1.440 3.778 -1.015 - 4TET H69 169 1.745 3.493 -0.920 - 4TET H70 170 1.440 3.572 -1.129 - 4TET H71 171 1.529 3.385 -0.913 - 4TET H72 172 1.694 3.521 -1.216 - 4TET H73 173 1.561 3.410 -1.253 - 4TET H74 174 1.676 3.378 -1.125 - 4TET H75 175 1.639 3.494 -0.622 - 4TET H76 176 1.483 3.297 -0.656 - 5CAP C89 177 0.768 2.363 0.066 - 5CAP O9 178 0.899 2.322 0.098 - 5CAP H77 179 0.705 2.372 0.155 - 5CAP H78 180 0.721 2.294 -0.007 - 5CAP H79 181 0.767 2.460 0.015 - 6CAP C90 182 1.052 3.547 -0.909 - 6CAP C91 183 1.102 3.455 -1.021 - 6CAP C92 184 1.049 3.513 -1.156 - 6CAP C93 185 1.052 3.309 -1.015 - 6CAP O10 186 1.247 3.467 -1.043 - 6CAP C94 187 1.330 3.410 -0.961 - 6CAP O11 188 1.301 3.351 -0.854 - 6CAP H80 189 1.075 3.651 -0.933 - 6CAP H81 190 1.115 3.526 -0.821 - 6CAP H82 191 0.947 3.527 -0.889 - 6CAP H83 192 1.078 3.617 -1.165 - 6CAP H84 193 0.939 3.518 -1.157 - 6CAP H85 194 1.086 3.452 -1.239 - 6CAP H86 195 0.950 3.298 -1.052 - 6CAP H87 196 1.118 3.245 -1.074 - 6CAP H88 197 1.038 3.280 -0.910 - 4.32627 4.32627 4.32627 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42000.0 - 197 - 1TET C1 1 1.004 2.785 0.217 - 1TET O1 2 1.068 2.887 0.251 - 1TET C2 3 1.076 2.655 0.215 - 1TET C3 4 1.186 2.633 0.297 - 1TET C4 5 1.251 2.507 0.309 - 1TET C5 6 1.192 2.392 0.241 - 1TET C6 7 1.251 2.256 0.245 - 1TET C7 8 1.298 2.200 0.366 - 1TET C8 9 1.350 2.067 0.367 - 1TET C9 10 1.363 1.998 0.246 - 1TET O2 11 1.415 1.866 0.246 - 1TET C10 12 1.448 1.792 0.128 - 1TET C11 13 1.322 2.061 0.127 - 1TET C12 14 1.265 2.187 0.122 - 1TET C13 15 1.282 2.258 0.499 - 1TET C14 16 1.158 2.262 0.561 - 1TET C15 17 1.138 2.332 0.683 - 1TET C16 18 1.244 2.379 0.756 - 1TET C17 19 1.371 2.372 0.695 - 1TET C18 20 1.387 2.314 0.567 - 1TET C19 21 1.484 2.423 0.781 - 1TET N1 22 1.546 2.544 0.718 - 1TET C20 23 1.590 2.316 0.807 - 1TET C21 24 1.073 2.417 0.168 - 1TET C22 25 1.018 2.539 0.159 - 1TET H1 26 1.230 2.712 0.356 - 1TET H2 27 1.340 2.484 0.365 - 1TET H3 28 1.385 2.022 0.460 - 1TET H4 29 1.503 1.700 0.147 - 1TET H5 30 1.509 1.859 0.065 - 1TET H6 31 1.355 1.771 0.074 - 1TET H7 32 1.335 2.011 0.032 - 1TET H8 33 1.235 2.234 0.029 - 1TET H9 34 1.067 2.215 0.522 - 1TET H10 35 1.039 2.346 0.726 - 1TET H11 36 1.241 2.422 0.856 - 1TET H12 37 1.486 2.313 0.523 - 1TET H13 38 1.445 2.449 0.880 - 1TET H14 39 1.614 2.526 0.645 - 1TET H15 40 1.676 2.347 0.868 - 1TET H16 41 1.634 2.289 0.711 - 1TET H17 42 1.542 2.228 0.851 - 1TET H18 43 1.022 2.334 0.121 - 1TET H19 44 0.937 2.563 0.091 - 2TET C23 45 1.545 2.668 0.778 - 2TET O3 46 1.469 2.692 0.864 - 2TET C24 47 1.641 2.769 0.731 - 2TET C25 48 1.757 2.735 0.656 - 2TET C26 49 1.845 2.830 0.613 - 2TET C27 50 1.822 2.967 0.634 - 2TET C28 51 1.930 3.067 0.601 - 2TET C29 52 1.899 3.189 0.537 - 2TET C30 53 2.006 3.272 0.505 - 2TET C31 54 2.140 3.245 0.527 - 2TET O4 55 2.230 3.332 0.457 - 2TET C32 56 2.355 3.352 0.525 - 2TET C33 57 2.167 3.129 0.605 - 2TET C34 58 2.065 3.040 0.637 - 2TET C35 59 1.762 3.222 0.500 - 2TET C36 60 1.705 3.345 0.541 - 2TET C37 61 1.573 3.376 0.497 - 2TET C38 62 1.501 3.288 0.427 - 2TET C39 63 1.551 3.159 0.392 - 2TET C40 64 1.683 3.129 0.425 - 2TET C41 65 1.463 3.047 0.329 - 2TET N2 66 1.358 3.099 0.241 - 2TET C42 67 1.404 2.975 0.450 - 2TET C43 68 1.704 3.006 0.705 - 2TET C44 69 1.616 2.907 0.748 - 2TET H20 70 1.786 2.632 0.639 - 2TET H21 71 1.934 2.802 0.558 - 2TET H22 72 1.981 3.368 0.461 - 2TET H23 73 2.429 3.278 0.496 - 2TET H24 74 2.342 3.353 0.634 - 2TET H25 75 2.392 3.452 0.500 - 2TET H26 76 2.267 3.095 0.628 - 2TET H27 77 2.094 2.946 0.685 - 2TET H28 78 1.764 3.416 0.598 - 2TET H29 79 1.535 3.473 0.526 - 2TET H30 80 1.399 3.309 0.395 - 2TET H31 81 1.712 3.029 0.397 - 2TET H32 82 1.535 2.988 0.273 - 2TET H33 83 1.263 3.066 0.253 - 2TET H34 84 1.345 2.891 0.413 - 2TET H35 85 1.344 3.040 0.515 - 2TET H36 86 1.480 2.927 0.511 - 2TET H37 87 1.686 3.109 0.731 - 2TET H38 88 1.530 2.944 0.802 - 3TET C45 89 1.389 3.155 0.118 - 3TET O5 90 1.503 3.186 0.094 - 3TET C46 91 1.287 3.180 0.013 - 3TET C47 92 1.328 3.204 -0.123 - 3TET C48 93 1.234 3.212 -0.227 - 3TET C49 94 1.099 3.207 -0.197 - 3TET C50 95 0.997 3.228 -0.301 - 3TET C51 96 1.000 3.158 -0.423 - 3TET C52 97 0.902 3.192 -0.517 - 3TET C53 98 0.807 3.287 -0.497 - 3TET O6 99 0.704 3.319 -0.583 - 3TET C54 100 0.663 3.221 -0.676 - 3TET C55 101 0.803 3.353 -0.372 - 3TET C56 102 0.894 3.321 -0.271 - 3TET C57 103 1.090 3.047 -0.457 - 3TET C58 104 1.108 2.930 -0.383 - 3TET C59 105 1.186 2.830 -0.433 - 3TET C60 106 1.247 2.831 -0.556 - 3TET C61 107 1.241 2.951 -0.632 - 3TET C62 108 1.161 3.058 -0.581 - 3TET C63 109 1.313 2.953 -0.769 - 3TET N3 110 1.426 3.047 -0.771 - 3TET C64 111 1.229 2.989 -0.886 - 3TET C65 112 1.056 3.179 -0.069 - 3TET C66 113 1.149 3.168 0.032 - 3TET H39 114 1.433 3.218 -0.148 - 3TET H40 115 1.267 3.246 -0.325 - 3TET H41 116 0.909 3.145 -0.615 - 3TET H42 117 0.582 3.256 -0.740 - 3TET H43 118 0.631 3.133 -0.619 - 3TET H44 119 0.745 3.194 -0.743 - 3TET H45 120 0.719 3.416 -0.345 - 3TET H46 121 0.894 3.376 -0.178 - 3TET H47 122 1.061 2.923 -0.285 - 3TET H48 123 1.193 2.736 -0.380 - 3TET H49 124 1.298 2.743 -0.595 - 3TET H50 125 1.161 3.147 -0.642 - 3TET H51 126 1.344 2.849 -0.785 - 3TET H52 127 1.403 3.139 -0.734 - 3TET H53 128 1.201 3.094 -0.887 - 3TET H54 129 1.134 2.936 -0.882 - 3TET H55 130 1.286 2.974 -0.978 - 3TET H56 131 0.949 3.174 -0.055 - 3TET H57 132 1.108 3.148 0.130 - 4TET C67 133 1.551 3.027 -0.827 - 4TET O7 134 1.554 2.929 -0.907 - 4TET C68 135 1.667 3.114 -0.811 - 4TET C69 136 1.774 3.109 -0.899 - 4TET C70 137 1.891 3.186 -0.883 - 4TET C71 138 1.911 3.251 -0.762 - 4TET C72 139 2.031 3.328 -0.749 - 4TET C73 140 2.033 3.472 -0.739 - 4TET C74 141 2.161 3.535 -0.727 - 4TET C75 142 2.278 3.462 -0.723 - 4TET O8 143 2.397 3.529 -0.720 - 4TET C76 144 2.514 3.446 -0.713 - 4TET C77 145 2.273 3.320 -0.732 - 4TET C78 146 2.150 3.256 -0.738 - 4TET C79 147 1.920 3.564 -0.740 - 4TET C80 148 1.915 3.677 -0.660 - 4TET C81 149 1.809 3.765 -0.665 - 4TET C82 150 1.698 3.736 -0.746 - 4TET C83 151 1.703 3.622 -0.832 - 4TET C84 152 1.816 3.535 -0.828 - 4TET C85 153 1.582 3.583 -0.915 - 4TET N4 154 1.522 3.470 -0.841 - 4TET C86 155 1.620 3.538 -1.053 - 4TET C87 156 1.807 3.259 -0.668 - 4TET C88 157 1.679 3.196 -0.699 - 4TET H58 158 1.774 3.046 -0.988 - 4TET H59 159 1.968 3.175 -0.958 - 4TET H60 160 2.172 3.643 -0.719 - 4TET H61 161 2.606 3.504 -0.700 - 4TET H62 162 2.525 3.401 -0.811 - 4TET H63 163 2.505 3.373 -0.632 - 4TET H64 164 2.353 3.248 -0.734 - 4TET H65 165 2.148 3.148 -0.731 - 4TET H66 166 1.987 3.700 -0.582 - 4TET H67 167 1.806 3.857 -0.608 - 4TET H68 168 1.607 3.796 -0.747 - 4TET H69 169 1.808 3.447 -0.892 - 4TET H70 170 1.513 3.668 -0.922 - 4TET H71 171 1.574 3.383 -0.826 - 4TET H72 172 1.696 3.461 -1.052 - 4TET H73 173 1.648 3.621 -1.119 - 4TET H74 174 1.526 3.507 -1.100 - 4TET H75 175 1.811 3.325 -0.581 - 4TET H76 176 1.601 3.201 -0.625 - 5CAP C89 177 0.818 2.919 0.165 - 5CAP O9 178 0.878 2.791 0.168 - 5CAP H77 179 0.791 2.957 0.263 - 5CAP H78 180 0.723 2.914 0.111 - 5CAP H79 181 0.878 2.992 0.110 - 6CAP C90 182 1.145 3.513 -0.636 - 6CAP C91 183 1.166 3.544 -0.784 - 6CAP C92 184 1.110 3.684 -0.810 - 6CAP C93 185 1.108 3.438 -0.880 - 6CAP O10 186 1.306 3.555 -0.825 - 6CAP C94 187 1.391 3.452 -0.807 - 6CAP O11 188 1.366 3.347 -0.744 - 6CAP H80 189 1.139 3.404 -0.624 - 6CAP H81 190 1.055 3.562 -0.599 - 6CAP H82 191 1.232 3.547 -0.579 - 6CAP H83 192 1.155 3.758 -0.744 - 6CAP H84 193 1.002 3.690 -0.791 - 6CAP H85 194 1.128 3.711 -0.915 - 6CAP H86 195 1.153 3.338 -0.885 - 6CAP H87 196 1.005 3.416 -0.851 - 6CAP H88 197 1.120 3.479 -0.982 - 4.32402 4.32402 4.32402 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 43400.0 - 197 - 1TET C1 1 1.184 2.912 0.331 - 1TET O1 2 1.299 2.957 0.333 - 1TET C2 3 1.158 2.787 0.400 - 1TET C3 4 1.253 2.734 0.487 - 1TET C4 5 1.228 2.609 0.550 - 1TET C5 6 1.114 2.531 0.524 - 1TET C6 7 1.093 2.396 0.573 - 1TET C7 8 1.131 2.360 0.703 - 1TET C8 9 1.136 2.223 0.731 - 1TET C9 10 1.091 2.123 0.644 - 1TET O2 11 1.077 2.000 0.697 - 1TET C10 12 1.018 1.897 0.618 - 1TET C11 13 1.044 2.168 0.522 - 1TET C12 14 1.051 2.301 0.482 - 1TET C13 15 1.152 2.456 0.810 - 1TET C14 16 1.060 2.556 0.837 - 1TET C15 17 1.092 2.657 0.925 - 1TET C16 18 1.214 2.657 0.994 - 1TET C17 19 1.299 2.551 0.979 - 1TET C18 20 1.265 2.448 0.893 - 1TET C19 21 1.423 2.549 1.072 - 1TET N1 22 1.536 2.551 0.981 - 1TET C20 23 1.428 2.421 1.167 - 1TET C21 24 1.014 2.590 0.439 - 1TET C22 25 1.034 2.716 0.382 - 1TET H1 26 1.337 2.794 0.518 - 1TET H2 27 1.305 2.571 0.617 - 1TET H3 28 1.166 2.196 0.833 - 1TET H4 29 0.916 1.922 0.589 - 1TET H5 30 0.996 1.811 0.683 - 1TET H6 31 1.078 1.862 0.533 - 1TET H7 32 0.998 2.099 0.451 - 1TET H8 33 1.010 2.335 0.387 - 1TET H9 34 0.963 2.559 0.792 - 1TET H10 35 1.018 2.735 0.939 - 1TET H11 36 1.230 2.740 1.062 - 1TET H12 37 1.327 2.361 0.874 - 1TET H13 38 1.423 2.647 1.123 - 1TET H14 39 1.512 2.556 0.882 - 1TET H15 40 1.529 2.401 1.204 - 1TET H16 41 1.400 2.330 1.114 - 1TET H17 42 1.355 2.435 1.248 - 1TET H18 43 0.920 2.540 0.420 - 1TET H19 44 0.955 2.761 0.322 - 2TET C23 45 1.662 2.586 1.017 - 2TET O3 46 1.696 2.597 1.134 - 2TET C24 47 1.761 2.611 0.911 - 2TET C25 48 1.752 2.532 0.793 - 2TET C26 49 1.839 2.554 0.688 - 2TET C27 50 1.946 2.643 0.701 - 2TET C28 51 2.048 2.654 0.596 - 2TET C29 52 2.020 2.670 0.455 - 2TET C30 53 2.127 2.665 0.369 - 2TET C31 54 2.260 2.649 0.411 - 2TET O4 55 2.372 2.638 0.333 - 2TET C32 56 2.355 2.619 0.193 - 2TET C33 57 2.282 2.626 0.544 - 2TET C34 58 2.176 2.629 0.639 - 2TET C35 59 1.886 2.699 0.394 - 2TET C36 60 1.788 2.772 0.467 - 2TET C37 61 1.659 2.797 0.416 - 2TET C38 62 1.625 2.752 0.291 - 2TET C39 63 1.714 2.681 0.213 - 2TET C40 64 1.843 2.653 0.265 - 2TET C41 65 1.680 2.636 0.076 - 2TET N2 66 1.586 2.728 0.005 - 2TET C42 67 1.610 2.493 0.071 - 2TET C43 68 1.951 2.720 0.816 - 2TET C44 69 1.862 2.707 0.921 - 2TET H20 70 1.671 2.460 0.782 - 2TET H21 71 1.829 2.492 0.599 - 2TET H22 72 2.107 2.684 0.264 - 2TET H23 73 2.311 2.708 0.147 - 2TET H24 74 2.296 2.529 0.176 - 2TET H25 75 2.449 2.597 0.143 - 2TET H26 76 2.380 2.603 0.585 - 2TET H27 77 2.194 2.609 0.745 - 2TET H28 78 1.808 2.829 0.557 - 2TET H29 79 1.587 2.860 0.468 - 2TET H30 80 1.532 2.783 0.244 - 2TET H31 81 1.905 2.596 0.196 - 2TET H32 82 1.776 2.629 0.024 - 2TET H33 83 1.487 2.720 0.025 - 2TET H34 84 1.572 2.466 -0.028 - 2TET H35 85 1.524 2.490 0.139 - 2TET H36 86 1.673 2.411 0.105 - 2TET H37 87 2.026 2.800 0.819 - 2TET H38 88 1.866 2.774 1.006 - 3TET C45 89 1.622 2.832 -0.081 - 3TET O5 90 1.738 2.848 -0.103 - 3TET C46 91 1.517 2.901 -0.156 - 3TET C47 92 1.554 2.959 -0.283 - 3TET C48 93 1.459 3.022 -0.358 - 3TET C49 94 1.331 3.049 -0.310 - 3TET C50 95 1.221 3.108 -0.392 - 3TET C51 96 1.203 3.089 -0.532 - 3TET C52 97 1.101 3.155 -0.603 - 3TET C53 98 1.006 3.230 -0.537 - 3TET O6 99 0.907 3.288 -0.606 - 3TET C54 100 0.785 3.332 -0.543 - 3TET C55 101 1.021 3.242 -0.399 - 3TET C56 102 1.121 3.185 -0.326 - 3TET C57 103 1.293 3.008 -0.618 - 3TET C58 104 1.314 2.874 -0.584 - 3TET C59 105 1.410 2.803 -0.653 - 3TET C60 106 1.479 2.863 -0.759 - 3TET C61 107 1.457 3.002 -0.796 - 3TET C62 108 1.361 3.076 -0.726 - 3TET C63 109 1.539 3.074 -0.911 - 3TET N3 110 1.583 3.202 -0.859 - 3TET C64 111 1.460 3.090 -1.040 - 3TET C65 112 1.300 2.988 -0.185 - 3TET C66 113 1.388 2.913 -0.110 - 3TET H39 114 1.655 2.953 -0.324 - 3TET H40 115 1.492 3.057 -0.457 - 3TET H41 116 1.086 3.151 -0.711 - 3TET H42 117 0.805 3.427 -0.492 - 3TET H43 118 0.752 3.262 -0.466 - 3TET H44 119 0.709 3.337 -0.622 - 3TET H45 120 0.944 3.300 -0.348 - 3TET H46 121 1.124 3.203 -0.219 - 3TET H47 122 1.261 2.828 -0.501 - 3TET H48 123 1.413 2.696 -0.638 - 3TET H49 124 1.556 2.808 -0.813 - 3TET H50 125 1.346 3.181 -0.751 - 3TET H51 126 1.624 3.008 -0.929 - 3TET H52 127 1.512 3.274 -0.847 - 3TET H53 128 1.529 3.115 -1.120 - 3TET H54 129 1.385 3.170 -1.030 - 3TET H55 130 1.405 2.998 -1.064 - 3TET H56 131 1.198 2.995 -0.147 - 3TET H57 132 1.356 2.867 -0.017 - 4TET C67 133 1.706 3.256 -0.882 - 4TET O7 134 1.803 3.189 -0.919 - 4TET C68 135 1.732 3.401 -0.851 - 4TET C69 136 1.845 3.463 -0.902 - 4TET C70 137 1.872 3.593 -0.869 - 4TET C71 138 1.784 3.661 -0.774 - 4TET C72 139 1.811 3.798 -0.741 - 4TET C73 140 1.720 3.898 -0.774 - 4TET C74 141 1.748 4.030 -0.736 - 4TET C75 142 1.868 4.065 -0.679 - 4TET O8 143 1.889 4.197 -0.663 - 4TET C76 144 2.020 4.249 -0.620 - 4TET C77 145 1.960 3.964 -0.653 - 4TET C78 146 1.932 3.837 -0.685 - 4TET C79 147 1.588 3.874 -0.832 - 4TET C80 148 1.475 3.915 -0.764 - 4TET C81 149 1.345 3.891 -0.810 - 4TET C82 150 1.329 3.824 -0.936 - 4TET C83 151 1.443 3.771 -1.001 - 4TET C84 152 1.570 3.793 -0.945 - 4TET C85 153 1.435 3.668 -1.112 - 4TET N4 154 1.446 3.547 -1.033 - 4TET C86 155 1.543 3.666 -1.213 - 4TET C87 156 1.681 3.591 -0.712 - 4TET C88 157 1.654 3.460 -0.746 - 4TET H58 158 1.904 3.408 -0.976 - 4TET H59 159 1.945 3.655 -0.920 - 4TET H60 160 1.681 4.109 -0.767 - 4TET H61 161 1.997 4.342 -0.567 - 4TET H62 162 2.079 4.269 -0.709 - 4TET H63 163 2.066 4.183 -0.547 - 4TET H64 164 2.050 3.974 -0.592 - 4TET H65 165 2.006 3.761 -0.660 - 4TET H66 166 1.488 3.965 -0.668 - 4TET H67 167 1.265 3.927 -0.747 - 4TET H68 168 1.228 3.808 -0.967 - 4TET H69 169 1.652 3.752 -1.003 - 4TET H70 170 1.337 3.673 -1.161 - 4TET H71 171 1.527 3.549 -0.970 - 4TET H72 172 1.630 3.611 -1.175 - 4TET H73 173 1.569 3.771 -1.230 - 4TET H74 174 1.517 3.622 -1.309 - 4TET H75 175 1.627 3.627 -0.626 - 4TET H76 176 1.570 3.412 -0.696 - 5CAP C89 177 1.117 3.102 0.203 - 5CAP O9 178 1.086 2.970 0.262 - 5CAP H77 179 1.180 3.094 0.114 - 5CAP H78 180 1.161 3.168 0.279 - 5CAP H79 181 1.024 3.142 0.162 - 6CAP C90 182 1.077 3.506 -0.808 - 6CAP C91 183 1.100 3.469 -0.953 - 6CAP C92 184 0.991 3.538 -1.040 - 6CAP C93 185 1.085 3.319 -0.979 - 6CAP O10 186 1.219 3.525 -1.010 - 6CAP C94 187 1.341 3.482 -0.974 - 6CAP O11 188 1.367 3.391 -0.894 - 6CAP H80 189 1.132 3.441 -0.740 - 6CAP H81 190 0.975 3.497 -0.775 - 6CAP H82 191 1.104 3.612 -0.794 - 6CAP H83 192 1.009 3.646 -1.029 - 6CAP H84 193 0.896 3.513 -0.991 - 6CAP H85 194 0.997 3.508 -1.145 - 6CAP H86 195 0.985 3.293 -0.944 - 6CAP H87 196 1.093 3.291 -1.084 - 6CAP H88 197 1.153 3.261 -0.917 - 4.33786 4.33786 4.33786 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 45000.0 - 197 - 1TET C1 1 1.855 2.360 0.628 - 1TET O1 2 1.957 2.348 0.698 - 1TET C2 3 1.731 2.414 0.696 - 1TET C3 4 1.733 2.429 0.832 - 1TET C4 5 1.613 2.459 0.897 - 1TET C5 6 1.492 2.486 0.821 - 1TET C6 7 1.360 2.505 0.884 - 1TET C7 8 1.290 2.627 0.881 - 1TET C8 9 1.174 2.633 0.963 - 1TET C9 10 1.139 2.533 1.053 - 1TET O2 11 1.034 2.567 1.134 - 1TET C10 12 1.035 2.491 1.259 - 1TET C11 13 1.213 2.411 1.054 - 1TET C12 14 1.319 2.395 0.959 - 1TET C13 15 1.338 2.750 0.814 - 1TET C14 16 1.260 2.801 0.707 - 1TET C15 17 1.310 2.905 0.627 - 1TET C16 18 1.425 2.962 0.661 - 1TET C17 19 1.502 2.918 0.769 - 1TET C18 20 1.461 2.813 0.851 - 1TET C19 21 1.633 2.989 0.801 - 1TET N1 22 1.725 2.933 0.707 - 1TET C20 23 1.697 2.957 0.939 - 1TET C21 24 1.500 2.482 0.682 - 1TET C22 25 1.619 2.439 0.622 - 1TET H1 26 1.821 2.411 0.892 - 1TET H2 27 1.608 2.469 1.005 - 1TET H3 28 1.118 2.725 0.973 - 1TET H4 29 0.963 2.530 1.332 - 1TET H5 30 1.135 2.495 1.304 - 1TET H6 31 1.004 2.388 1.241 - 1TET H7 32 1.185 2.327 1.116 - 1TET H8 33 1.376 2.303 0.965 - 1TET H9 34 1.165 2.750 0.690 - 1TET H10 35 1.256 2.945 0.543 - 1TET H11 36 1.470 3.038 0.598 - 1TET H12 37 1.511 2.768 0.937 - 1TET H13 38 1.620 3.097 0.790 - 1TET H14 39 1.724 2.831 0.693 - 1TET H15 40 1.722 2.851 0.946 - 1TET H16 41 1.619 2.971 1.014 - 1TET H17 42 1.784 3.012 0.977 - 1TET H18 43 1.408 2.488 0.626 - 1TET H19 44 1.622 2.425 0.514 - 2TET C23 45 1.751 2.990 0.585 - 2TET O3 46 1.717 3.108 0.565 - 2TET C24 47 1.781 2.903 0.466 - 2TET C25 48 1.833 2.950 0.345 - 2TET C26 49 1.867 2.864 0.241 - 2TET C27 50 1.853 2.721 0.253 - 2TET C28 51 1.900 2.631 0.143 - 2TET C29 52 1.826 2.520 0.100 - 2TET C30 53 1.886 2.423 0.009 - 2TET C31 54 2.017 2.449 -0.036 - 2TET O4 55 2.074 2.349 -0.111 - 2TET C32 56 2.214 2.337 -0.086 - 2TET C33 57 2.084 2.567 0.005 - 2TET C34 58 2.027 2.660 0.087 - 2TET C35 59 1.686 2.496 0.137 - 2TET C36 60 1.663 2.374 0.207 - 2TET C37 61 1.540 2.357 0.266 - 2TET C38 62 1.436 2.448 0.262 - 2TET C39 63 1.467 2.575 0.200 - 2TET C40 64 1.593 2.595 0.139 - 2TET C41 65 1.365 2.683 0.200 - 2TET N2 66 1.346 2.744 0.067 - 2TET C42 67 1.412 2.788 0.301 - 2TET C43 68 1.802 2.674 0.371 - 2TET C44 69 1.762 2.761 0.474 - 2TET H20 70 1.850 3.057 0.342 - 2TET H21 71 1.914 2.908 0.154 - 2TET H22 72 1.829 2.333 -0.014 - 2TET H23 73 2.245 2.236 -0.116 - 2TET H24 74 2.237 2.357 0.018 - 2TET H25 75 2.272 2.402 -0.152 - 2TET H26 76 2.186 2.585 -0.025 - 2TET H27 77 2.080 2.744 0.130 - 2TET H28 78 1.732 2.292 0.201 - 2TET H29 79 1.517 2.264 0.316 - 2TET H30 80 1.336 2.423 0.297 - 2TET H31 81 1.624 2.685 0.087 - 2TET H32 82 1.270 2.645 0.238 - 2TET H33 83 1.419 2.807 0.035 - 2TET H34 84 1.409 2.749 0.403 - 2TET H35 85 1.339 2.870 0.298 - 2TET H36 86 1.511 2.832 0.282 - 2TET H37 87 1.788 2.566 0.380 - 2TET H38 88 1.706 2.725 0.560 - 3TET C45 89 1.237 2.722 -0.022 - 3TET O5 90 1.146 2.663 0.029 - 3TET C46 91 1.243 2.755 -0.162 - 3TET C47 92 1.322 2.862 -0.212 - 3TET C48 93 1.307 2.904 -0.347 - 3TET C49 94 1.238 2.822 -0.446 - 3TET C50 95 1.221 2.868 -0.594 - 3TET C51 96 1.329 2.925 -0.670 - 3TET C52 97 1.302 2.977 -0.797 - 3TET C53 98 1.182 2.949 -0.860 - 3TET O6 99 1.162 2.984 -0.997 - 3TET C54 100 1.265 2.925 -1.073 - 3TET C55 101 1.079 2.893 -0.791 - 3TET C56 102 1.098 2.849 -0.662 - 3TET C57 103 1.462 2.960 -0.613 - 3TET C58 104 1.545 2.860 -0.561 - 3TET C59 105 1.678 2.896 -0.516 - 3TET C60 106 1.724 3.024 -0.522 - 3TET C61 107 1.645 3.125 -0.570 - 3TET C62 108 1.515 3.093 -0.612 - 3TET C63 109 1.701 3.264 -0.585 - 3TET N3 110 1.600 3.371 -0.564 - 3TET C64 111 1.750 3.299 -0.727 - 3TET C65 112 1.170 2.712 -0.392 - 3TET C66 113 1.174 2.684 -0.256 - 3TET H39 114 1.381 2.925 -0.147 - 3TET H40 115 1.356 2.995 -0.376 - 3TET H41 116 1.383 3.026 -0.850 - 3TET H42 117 1.227 2.874 -1.162 - 3TET H43 118 1.322 2.847 -1.022 - 3TET H44 119 1.339 3.003 -1.089 - 3TET H45 120 0.986 2.890 -0.844 - 3TET H46 121 1.021 2.804 -0.602 - 3TET H47 122 1.522 2.755 -0.575 - 3TET H48 123 1.748 2.818 -0.488 - 3TET H49 124 1.825 3.043 -0.488 - 3TET H50 125 1.458 3.174 -0.656 - 3TET H51 126 1.786 3.273 -0.517 - 3TET H52 127 1.521 3.367 -0.628 - 3TET H53 128 1.804 3.393 -0.729 - 3TET H54 129 1.672 3.296 -0.803 - 3TET H55 130 1.812 3.213 -0.755 - 3TET H56 131 1.126 2.647 -0.468 - 3TET H57 132 1.121 2.595 -0.225 - 4TET C67 133 1.626 3.493 -0.498 - 4TET O7 134 1.733 3.518 -0.442 - 4TET C68 135 1.526 3.601 -0.503 - 4TET C69 136 1.557 3.735 -0.477 - 4TET C70 137 1.458 3.830 -0.469 - 4TET C71 138 1.329 3.804 -0.506 - 4TET C72 139 1.228 3.909 -0.513 - 4TET C73 140 1.155 3.930 -0.629 - 4TET C74 141 1.052 4.035 -0.631 - 4TET C75 142 1.031 4.108 -0.516 - 4TET O8 143 0.927 4.198 -0.511 - 4TET C76 144 0.803 4.152 -0.567 - 4TET C77 145 1.113 4.093 -0.404 - 4TET C78 146 1.213 3.991 -0.402 - 4TET C79 147 1.169 3.852 -0.749 - 4TET C80 148 1.057 3.803 -0.815 - 4TET C81 149 1.079 3.731 -0.929 - 4TET C82 150 1.214 3.705 -0.972 - 4TET C83 151 1.326 3.763 -0.910 - 4TET C84 152 1.302 3.840 -0.799 - 4TET C85 153 1.469 3.732 -0.950 - 4TET N4 154 1.505 3.612 -0.877 - 4TET C86 155 1.584 3.836 -0.917 - 4TET C87 156 1.292 3.672 -0.526 - 4TET C88 157 1.391 3.572 -0.525 - 4TET H58 158 1.661 3.759 -0.454 - 4TET H59 159 1.482 3.936 -0.457 - 4TET H60 160 0.996 4.051 -0.723 - 4TET H61 161 0.714 4.205 -0.532 - 4TET H62 162 0.792 4.044 -0.549 - 4TET H63 163 0.804 4.159 -0.675 - 4TET H64 164 1.109 4.145 -0.310 - 4TET H65 165 1.273 3.979 -0.312 - 4TET H66 166 0.959 3.813 -0.771 - 4TET H67 167 0.995 3.681 -0.979 - 4TET H68 168 1.214 3.628 -1.047 - 4TET H69 169 1.385 3.885 -0.746 - 4TET H70 170 1.461 3.723 -1.060 - 4TET H71 171 1.493 3.617 -0.777 - 4TET H72 172 1.592 3.866 -0.813 - 4TET H73 173 1.553 3.928 -0.967 - 4TET H74 174 1.680 3.800 -0.956 - 4TET H75 175 1.192 3.642 -0.555 - 4TET H76 176 1.365 3.471 -0.552 - 5CAP C89 177 1.975 2.297 0.432 - 5CAP O9 178 1.848 2.326 0.490 - 5CAP H77 179 2.034 2.389 0.430 - 5CAP H78 180 1.972 2.261 0.328 - 5CAP H79 181 2.024 2.225 0.498 - 6CAP C90 182 1.253 3.294 -1.045 - 6CAP C91 183 1.385 3.341 -1.102 - 6CAP C92 184 1.373 3.359 -1.252 - 6CAP C93 185 1.499 3.232 -1.083 - 6CAP O10 186 1.429 3.466 -1.053 - 6CAP C94 187 1.458 3.488 -0.919 - 6CAP O11 188 1.427 3.419 -0.823 - 6CAP H80 189 1.267 3.243 -0.949 - 6CAP H81 190 1.203 3.222 -1.112 - 6CAP H82 191 1.186 3.380 -1.030 - 6CAP H83 192 1.469 3.367 -1.304 - 6CAP H84 193 1.311 3.448 -1.267 - 6CAP H85 194 1.315 3.278 -1.298 - 6CAP H86 195 1.495 3.154 -1.161 - 6CAP H87 196 1.598 3.278 -1.085 - 6CAP H88 197 1.489 3.194 -0.982 - 4.34758 4.34758 4.34758 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 45400.0 - 197 - 1TET C1 1 0.944 2.823 0.772 - 1TET O1 2 0.825 2.809 0.745 - 1TET C2 3 1.000 2.961 0.771 - 1TET C3 4 1.130 2.983 0.822 - 1TET C4 5 1.182 3.111 0.812 - 1TET C5 6 1.116 3.217 0.755 - 1TET C6 7 1.181 3.353 0.749 - 1TET C7 8 1.312 3.377 0.704 - 1TET C8 9 1.369 3.502 0.722 - 1TET C9 10 1.298 3.611 0.776 - 1TET O2 11 1.338 3.742 0.785 - 1TET C10 12 1.456 3.777 0.714 - 1TET C11 13 1.169 3.586 0.817 - 1TET C12 14 1.109 3.461 0.806 - 1TET C13 15 1.383 3.271 0.633 - 1TET C14 16 1.347 3.221 0.508 - 1TET C15 17 1.420 3.117 0.446 - 1TET C16 18 1.530 3.064 0.510 - 1TET C17 19 1.569 3.109 0.639 - 1TET C18 20 1.497 3.216 0.699 - 1TET C19 21 1.690 3.046 0.713 - 1TET N1 22 1.807 3.034 0.620 - 1TET C20 23 1.666 2.920 0.790 - 1TET C21 24 0.991 3.196 0.698 - 1TET C22 25 0.931 3.070 0.712 - 1TET H1 26 1.193 2.904 0.863 - 1TET H2 27 1.282 3.126 0.851 - 1TET H3 28 1.465 3.516 0.673 - 1TET H4 29 1.546 3.734 0.758 - 1TET H5 30 1.464 3.885 0.710 - 1TET H6 31 1.449 3.739 0.611 - 1TET H7 32 1.107 3.665 0.859 - 1TET H8 33 1.008 3.451 0.844 - 1TET H9 34 1.259 3.249 0.452 - 1TET H10 35 1.391 3.081 0.348 - 1TET H11 36 1.593 2.985 0.472 - 1TET H12 37 1.528 3.242 0.801 - 1TET H13 38 1.721 3.119 0.788 - 1TET H14 39 1.809 2.948 0.565 - 1TET H15 40 1.623 2.946 0.888 - 1TET H16 41 1.756 2.861 0.807 - 1TET H17 42 1.596 2.864 0.727 - 1TET H18 43 0.940 3.273 0.641 - 1TET H19 44 0.830 3.054 0.679 - 2TET C23 45 1.886 3.145 0.585 - 2TET O3 46 1.863 3.252 0.639 - 2TET C24 47 1.985 3.125 0.483 - 2TET C25 48 1.979 3.013 0.401 - 2TET C26 49 2.076 2.991 0.300 - 2TET C27 50 2.178 3.080 0.279 - 2TET C28 51 2.277 3.046 0.173 - 2TET C29 52 2.234 3.011 0.040 - 2TET C30 53 2.334 2.971 -0.051 - 2TET C31 54 2.468 2.975 -0.017 - 2TET O4 55 2.570 2.949 -0.101 - 2TET C32 56 2.555 2.945 -0.245 - 2TET C33 57 2.503 3.008 0.115 - 2TET C34 58 2.410 3.050 0.204 - 2TET C35 59 2.093 3.019 -0.002 - 2TET C36 60 2.011 3.130 0.029 - 2TET C37 61 1.880 3.139 -0.025 - 2TET C38 62 1.831 3.036 -0.099 - 2TET C39 63 1.908 2.925 -0.125 - 2TET C40 64 2.039 2.917 -0.081 - 2TET C41 65 1.841 2.810 -0.203 - 2TET N2 66 1.758 2.866 -0.311 - 2TET C42 67 1.757 2.739 -0.103 - 2TET C43 68 2.185 3.193 0.357 - 2TET C44 69 2.088 3.217 0.461 - 2TET H20 70 1.898 2.940 0.402 - 2TET H21 71 2.068 2.908 0.231 - 2TET H22 72 2.316 2.952 -0.157 - 2TET H23 73 2.525 3.045 -0.277 - 2TET H24 74 2.479 2.875 -0.283 - 2TET H25 75 2.651 2.924 -0.293 - 2TET H26 76 2.609 3.016 0.137 - 2TET H27 77 2.446 3.085 0.300 - 2TET H28 78 2.052 3.207 0.093 - 2TET H29 79 1.821 3.229 -0.008 - 2TET H30 80 1.730 3.054 -0.138 - 2TET H31 81 2.091 2.824 -0.094 - 2TET H32 82 1.914 2.737 -0.238 - 2TET H33 83 1.743 2.966 -0.319 - 2TET H34 84 1.809 2.686 -0.022 - 2TET H35 85 1.697 2.662 -0.154 - 2TET H36 86 1.692 2.810 -0.052 - 2TET H37 87 2.266 3.265 0.341 - 2TET H38 88 2.089 3.314 0.512 - 3TET C45 89 1.746 2.791 -0.429 - 3TET O5 90 1.782 2.670 -0.426 - 3TET C46 91 1.721 2.857 -0.558 - 3TET C47 92 1.793 2.975 -0.580 - 3TET C48 93 1.761 3.053 -0.691 - 3TET C49 94 1.664 3.015 -0.783 - 3TET C50 95 1.640 3.102 -0.905 - 3TET C51 96 1.623 3.240 -0.902 - 3TET C52 97 1.607 3.318 -1.019 - 3TET C53 98 1.607 3.259 -1.140 - 3TET O6 99 1.599 3.353 -1.245 - 3TET C54 100 1.550 3.307 -1.372 - 3TET C55 101 1.614 3.121 -1.145 - 3TET C56 102 1.634 3.037 -1.033 - 3TET C57 103 1.617 3.322 -0.770 - 3TET C58 104 1.687 3.444 -0.755 - 3TET C59 105 1.680 3.510 -0.631 - 3TET C60 106 1.599 3.470 -0.532 - 3TET C61 107 1.528 3.348 -0.543 - 3TET C62 108 1.542 3.273 -0.664 - 3TET C63 109 1.444 3.302 -0.431 - 3TET N3 110 1.399 3.163 -0.438 - 3TET C64 111 1.322 3.389 -0.438 - 3TET C65 112 1.598 2.899 -0.760 - 3TET C66 113 1.625 2.819 -0.652 - 3TET H39 114 1.872 3.005 -0.513 - 3TET H40 115 1.817 3.144 -0.711 - 3TET H41 116 1.602 3.425 -1.009 - 3TET H42 117 1.493 3.216 -1.353 - 3TET H43 118 1.636 3.279 -1.435 - 3TET H44 119 1.499 3.379 -1.437 - 3TET H45 120 1.613 3.072 -1.242 - 3TET H46 121 1.641 2.930 -1.052 - 3TET H47 122 1.737 3.486 -0.842 - 3TET H48 123 1.726 3.604 -0.605 - 3TET H49 124 1.594 3.529 -0.440 - 3TET H50 125 1.494 3.175 -0.663 - 3TET H51 126 1.496 3.316 -0.336 - 3TET H52 127 1.325 3.148 -0.506 - 3TET H53 128 1.350 3.494 -0.443 - 3TET H54 129 1.254 3.378 -0.353 - 3TET H55 130 1.271 3.357 -0.529 - 3TET H56 131 1.515 2.868 -0.823 - 3TET H57 132 1.574 2.725 -0.631 - 4TET C67 133 1.447 3.060 -0.361 - 4TET O7 134 1.539 3.086 -0.285 - 4TET C68 135 1.401 2.920 -0.385 - 4TET C69 136 1.440 2.821 -0.295 - 4TET C70 137 1.398 2.687 -0.316 - 4TET C71 138 1.308 2.660 -0.420 - 4TET C72 139 1.255 2.517 -0.448 - 4TET C73 140 1.132 2.481 -0.498 - 4TET C74 141 1.105 2.344 -0.523 - 4TET C75 142 1.196 2.239 -0.498 - 4TET O8 143 1.157 2.111 -0.522 - 4TET C76 144 1.233 1.997 -0.479 - 4TET C77 145 1.320 2.278 -0.453 - 4TET C78 146 1.347 2.415 -0.437 - 4TET C79 147 1.012 2.567 -0.519 - 4TET C80 148 0.931 2.549 -0.629 - 4TET C81 149 0.811 2.624 -0.645 - 4TET C82 150 0.779 2.730 -0.556 - 4TET C83 151 0.873 2.763 -0.454 - 4TET C84 152 0.981 2.676 -0.440 - 4TET C85 153 0.855 2.890 -0.370 - 4TET N4 154 0.972 2.973 -0.391 - 4TET C86 155 0.825 2.863 -0.224 - 4TET C87 156 1.263 2.764 -0.505 - 4TET C88 157 1.312 2.893 -0.487 - 4TET H58 158 1.496 2.850 -0.207 - 4TET H59 159 1.434 2.608 -0.250 - 4TET H60 160 1.010 2.310 -0.564 - 4TET H61 161 1.171 1.910 -0.502 - 4TET H62 162 1.266 2.005 -0.375 - 4TET H63 163 1.320 1.987 -0.544 - 4TET H64 164 1.389 2.199 -0.426 - 4TET H65 165 1.452 2.429 -0.415 - 4TET H66 166 0.959 2.470 -0.698 - 4TET H67 167 0.745 2.600 -0.727 - 4TET H68 168 0.689 2.789 -0.571 - 4TET H69 169 1.046 2.692 -0.355 - 4TET H70 170 0.771 2.949 -0.409 - 4TET H71 171 1.059 2.939 -0.353 - 4TET H72 172 0.747 2.787 -0.222 - 4TET H73 173 0.771 2.950 -0.186 - 4TET H74 174 0.917 2.843 -0.169 - 4TET H75 175 1.189 2.741 -0.579 - 4TET H76 176 1.264 2.970 -0.548 - 5CAP C89 177 0.992 2.590 0.808 - 5CAP O9 178 1.040 2.726 0.806 - 5CAP H77 179 1.008 2.541 0.711 - 5CAP H78 180 0.885 2.580 0.823 - 5CAP H79 181 1.038 2.526 0.884 - 6CAP C90 182 0.964 3.312 -0.656 - 6CAP C91 183 0.872 3.296 -0.532 - 6CAP C92 184 0.726 3.331 -0.566 - 6CAP C93 185 0.911 3.392 -0.426 - 6CAP O10 186 0.867 3.160 -0.489 - 6CAP C94 187 0.983 3.094 -0.449 - 6CAP O11 188 1.098 3.140 -0.433 - 6CAP H80 189 0.936 3.235 -0.729 - 6CAP H81 190 1.071 3.303 -0.631 - 6CAP H82 191 0.944 3.410 -0.702 - 6CAP H83 192 0.650 3.296 -0.494 - 6CAP H84 193 0.700 3.292 -0.665 - 6CAP H85 194 0.719 3.440 -0.576 - 6CAP H86 195 1.017 3.388 -0.400 - 6CAP H87 196 0.891 3.492 -0.467 - 6CAP H88 197 0.853 3.384 -0.334 - 4.32199 4.32199 4.32199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 45600.0 - 197 - 1TET C1 1 2.184 2.716 0.456 - 1TET O1 2 2.221 2.621 0.383 - 1TET C2 3 2.126 2.828 0.391 - 1TET C3 4 2.057 2.815 0.270 - 1TET C4 5 1.994 2.923 0.201 - 1TET C5 6 2.006 3.048 0.261 - 1TET C6 7 1.954 3.171 0.184 - 1TET C7 8 1.879 3.274 0.242 - 1TET C8 9 1.850 3.385 0.158 - 1TET C9 10 1.895 3.401 0.026 - 1TET O2 11 1.870 3.515 -0.043 - 1TET C10 12 1.818 3.506 -0.172 - 1TET C11 13 1.960 3.293 -0.033 - 1TET C12 14 1.993 3.181 0.047 - 1TET C13 15 1.826 3.271 0.383 - 1TET C14 16 1.836 3.384 0.469 - 1TET C15 17 1.773 3.385 0.591 - 1TET C16 18 1.710 3.267 0.634 - 1TET C17 19 1.693 3.155 0.551 - 1TET C18 20 1.752 3.162 0.425 - 1TET C19 21 1.617 3.032 0.600 - 1TET N1 22 1.679 2.902 0.594 - 1TET C20 23 1.480 3.036 0.527 - 1TET C21 24 2.058 3.058 0.393 - 1TET C22 25 2.122 2.952 0.455 - 1TET H1 26 2.047 2.720 0.219 - 1TET H2 27 1.953 2.916 0.100 - 1TET H3 28 1.807 3.476 0.196 - 1TET H4 29 1.894 3.477 -0.246 - 1TET H5 30 1.780 3.605 -0.199 - 1TET H6 31 1.733 3.439 -0.184 - 1TET H7 32 1.986 3.298 -0.139 - 1TET H8 33 2.042 3.099 -0.003 - 1TET H9 34 1.895 3.470 0.441 - 1TET H10 35 1.788 3.480 0.644 - 1TET H11 36 1.665 3.267 0.733 - 1TET H12 37 1.746 3.080 0.354 - 1TET H13 38 1.594 3.044 0.707 - 1TET H14 39 1.738 2.876 0.515 - 1TET H15 40 1.428 3.129 0.553 - 1TET H16 41 1.414 2.951 0.551 - 1TET H17 42 1.490 3.026 0.418 - 1TET H18 43 2.067 3.156 0.439 - 1TET H19 44 2.181 2.961 0.547 - 2TET C23 45 1.657 2.793 0.676 - 2TET O3 46 1.591 2.811 0.776 - 2TET C24 47 1.703 2.657 0.622 - 2TET C25 48 1.634 2.542 0.655 - 2TET C26 49 1.676 2.415 0.617 - 2TET C27 50 1.781 2.395 0.531 - 2TET C28 51 1.810 2.259 0.485 - 2TET C29 52 1.833 2.230 0.352 - 2TET C30 53 1.865 2.097 0.320 - 2TET C31 54 1.874 1.990 0.413 - 2TET O4 55 1.885 1.852 0.386 - 2TET C32 56 1.885 1.811 0.248 - 2TET C33 57 1.848 2.019 0.549 - 2TET C34 58 1.818 2.151 0.581 - 2TET C35 59 1.821 2.317 0.233 - 2TET C36 60 1.928 2.320 0.139 - 2TET C37 61 1.940 2.419 0.046 - 2TET C38 62 1.830 2.505 0.025 - 2TET C39 63 1.720 2.502 0.115 - 2TET C40 64 1.715 2.406 0.219 - 2TET C41 65 1.607 2.600 0.110 - 2TET N2 66 1.563 2.633 -0.020 - 2TET C42 67 1.647 2.729 0.181 - 2TET C43 68 1.857 2.515 0.499 - 2TET C44 69 1.820 2.644 0.536 - 2TET H20 70 1.545 2.542 0.716 - 2TET H21 71 1.626 2.326 0.653 - 2TET H22 72 1.878 2.074 0.214 - 2TET H23 73 1.792 1.841 0.197 - 2TET H24 74 1.894 1.702 0.237 - 2TET H25 75 1.963 1.864 0.192 - 2TET H26 76 1.852 1.944 0.627 - 2TET H27 77 1.808 2.178 0.686 - 2TET H28 78 2.000 2.240 0.150 - 2TET H29 79 2.022 2.416 -0.024 - 2TET H30 80 1.828 2.590 -0.042 - 2TET H31 81 1.636 2.406 0.294 - 2TET H32 82 1.522 2.560 0.164 - 2TET H33 83 1.623 2.687 -0.083 - 2TET H34 84 1.680 2.703 0.281 - 2TET H35 85 1.555 2.789 0.186 - 2TET H36 86 1.722 2.791 0.131 - 2TET H37 87 1.934 2.503 0.423 - 2TET H38 88 1.878 2.732 0.514 - 3TET C45 89 1.462 2.573 -0.094 - 3TET O5 90 1.401 2.482 -0.045 - 3TET C46 91 1.425 2.617 -0.227 - 3TET C47 92 1.405 2.758 -0.243 - 3TET C48 93 1.363 2.802 -0.372 - 3TET C49 94 1.333 2.710 -0.473 - 3TET C50 95 1.275 2.753 -0.602 - 3TET C51 96 1.335 2.844 -0.694 - 3TET C52 97 1.270 2.886 -0.814 - 3TET C53 98 1.145 2.836 -0.841 - 3TET O6 99 1.087 2.881 -0.957 - 3TET C54 100 0.949 2.846 -0.981 - 3TET C55 101 1.097 2.738 -0.762 - 3TET C56 102 1.161 2.698 -0.646 - 3TET C57 103 1.455 2.921 -0.656 - 3TET C58 104 1.579 2.860 -0.632 - 3TET C59 105 1.698 2.937 -0.604 - 3TET C60 106 1.687 3.078 -0.604 - 3TET C61 107 1.563 3.140 -0.628 - 3TET C62 108 1.448 3.060 -0.648 - 3TET C63 109 1.551 3.293 -0.618 - 3TET N3 110 1.441 3.331 -0.536 - 3TET C64 111 1.545 3.351 -0.762 - 3TET C65 112 1.353 2.575 -0.454 - 3TET C66 113 1.403 2.526 -0.333 - 3TET H39 114 1.424 2.832 -0.167 - 3TET H40 115 1.360 2.908 -0.393 - 3TET H41 116 1.317 2.961 -0.877 - 3TET H42 117 0.944 2.741 -1.009 - 3TET H43 118 0.902 2.909 -1.057 - 3TET H44 119 0.889 2.866 -0.892 - 3TET H45 120 1.008 2.682 -0.788 - 3TET H46 121 1.106 2.625 -0.588 - 3TET H47 122 1.602 2.754 -0.626 - 3TET H48 123 1.788 2.885 -0.579 - 3TET H49 124 1.773 3.142 -0.585 - 3TET H50 125 1.349 3.103 -0.646 - 3TET H51 126 1.640 3.339 -0.573 - 3TET H52 127 1.351 3.345 -0.583 - 3TET H53 128 1.524 3.458 -0.751 - 3TET H54 129 1.471 3.298 -0.823 - 3TET H55 130 1.640 3.345 -0.816 - 3TET H56 131 1.330 2.502 -0.531 - 3TET H57 132 1.405 2.419 -0.311 - 4TET C67 133 1.452 3.417 -0.425 - 4TET O7 134 1.553 3.461 -0.382 - 4TET C68 135 1.326 3.469 -0.361 - 4TET C69 136 1.317 3.596 -0.304 - 4TET C70 137 1.205 3.640 -0.231 - 4TET C71 138 1.088 3.562 -0.238 - 4TET C72 139 0.968 3.618 -0.174 - 4TET C73 140 0.847 3.630 -0.237 - 4TET C74 141 0.736 3.682 -0.167 - 4TET C75 142 0.745 3.717 -0.030 - 4TET O8 143 0.635 3.783 0.031 - 4TET C76 144 0.639 3.802 0.175 - 4TET C77 145 0.869 3.703 0.030 - 4TET C78 146 0.976 3.651 -0.041 - 4TET C79 147 0.830 3.595 -0.380 - 4TET C80 148 0.734 3.506 -0.423 - 4TET C81 149 0.720 3.469 -0.556 - 4TET C82 150 0.799 3.525 -0.652 - 4TET C83 151 0.897 3.618 -0.617 - 4TET C84 152 0.916 3.648 -0.482 - 4TET C85 153 0.980 3.671 -0.729 - 4TET N4 154 1.112 3.618 -0.736 - 4TET C86 155 0.988 3.825 -0.724 - 4TET C87 156 1.089 3.441 -0.306 - 4TET C88 157 1.209 3.392 -0.367 - 4TET H58 158 1.405 3.658 -0.298 - 4TET H59 159 1.223 3.733 -0.180 - 4TET H60 160 0.640 3.694 -0.217 - 4TET H61 161 0.722 3.869 0.200 - 4TET H62 162 0.652 3.707 0.229 - 4TET H63 163 0.543 3.848 0.198 - 4TET H64 164 0.885 3.729 0.134 - 4TET H65 165 1.068 3.642 0.016 - 4TET H66 166 0.664 3.459 -0.354 - 4TET H67 167 0.642 3.399 -0.587 - 4TET H68 168 0.789 3.484 -0.752 - 4TET H69 169 0.986 3.726 -0.454 - 4TET H70 170 0.926 3.654 -0.823 - 4TET H71 171 1.174 3.640 -0.657 - 4TET H72 172 0.889 3.871 -0.715 - 4TET H73 173 1.035 3.856 -0.818 - 4TET H74 174 1.049 3.858 -0.639 - 4TET H75 175 0.995 3.388 -0.301 - 4TET H76 176 1.205 3.298 -0.420 - 5CAP C89 177 2.245 2.604 0.655 - 5CAP O9 178 2.194 2.722 0.588 - 5CAP H77 179 2.177 2.519 0.642 - 5CAP H78 180 2.270 2.627 0.759 - 5CAP H79 181 2.335 2.570 0.605 - 6CAP C90 182 1.162 3.233 -0.932 - 6CAP C91 183 1.033 3.279 -0.879 - 6CAP C92 184 1.010 3.206 -0.748 - 6CAP C93 185 0.925 3.243 -0.983 - 6CAP O10 186 1.035 3.425 -0.858 - 6CAP C94 187 1.126 3.487 -0.774 - 6CAP O11 188 1.223 3.436 -0.713 - 6CAP H80 189 1.244 3.245 -0.859 - 6CAP H81 190 1.187 3.289 -1.022 - 6CAP H82 191 1.158 3.130 -0.967 - 6CAP H83 192 0.917 3.236 -0.700 - 6CAP H84 193 1.093 3.225 -0.678 - 6CAP H85 194 1.004 3.097 -0.760 - 6CAP H86 195 0.920 3.137 -1.006 - 6CAP H87 196 0.827 3.280 -0.949 - 6CAP H88 197 0.946 3.304 -1.073 - 4.31509 4.31509 4.31509 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 45800.0 - 197 - 1TET C1 1 1.507 2.855 0.361 - 1TET O1 2 1.552 2.740 0.365 - 1TET C2 3 1.365 2.873 0.340 - 1TET C3 4 1.295 2.996 0.353 - 1TET C4 5 1.147 2.999 0.345 - 1TET C5 6 1.076 2.885 0.328 - 1TET C6 7 0.927 2.893 0.320 - 1TET C7 8 0.851 2.826 0.219 - 1TET C8 9 0.709 2.827 0.228 - 1TET C9 10 0.643 2.900 0.329 - 1TET O2 11 0.506 2.899 0.328 - 1TET C10 12 0.443 2.879 0.452 - 1TET C11 13 0.715 2.978 0.418 - 1TET C12 14 0.858 2.966 0.418 - 1TET C13 15 0.911 2.747 0.103 - 1TET C14 16 0.877 2.613 0.077 - 1TET C15 17 0.934 2.536 -0.024 - 1TET C16 18 1.028 2.599 -0.101 - 1TET C17 19 1.064 2.732 -0.079 - 1TET C18 20 1.004 2.808 0.022 - 1TET C19 21 1.152 2.794 -0.175 - 1TET N1 22 1.282 2.788 -0.119 - 1TET C20 23 1.123 2.943 -0.208 - 1TET C21 24 1.148 2.761 0.320 - 1TET C22 25 1.286 2.761 0.324 - 1TET H1 26 1.348 3.089 0.374 - 1TET H2 27 1.102 3.097 0.360 - 1TET H3 28 0.653 2.773 0.152 - 1TET H4 29 0.495 2.800 0.504 - 1TET H5 30 0.336 2.856 0.440 - 1TET H6 31 0.451 2.966 0.517 - 1TET H7 32 0.661 3.045 0.484 - 1TET H8 33 0.909 3.025 0.496 - 1TET H9 34 0.812 2.555 0.143 - 1TET H10 35 0.899 2.434 -0.035 - 1TET H11 36 1.073 2.541 -0.181 - 1TET H12 37 1.036 2.911 0.037 - 1TET H13 38 1.148 2.743 -0.271 - 1TET H14 39 1.297 2.783 -0.019 - 1TET H15 40 1.171 3.008 -0.133 - 1TET H16 41 1.019 2.969 -0.229 - 1TET H17 42 1.176 2.967 -0.299 - 1TET H18 43 1.098 2.669 0.295 - 1TET H19 44 1.333 2.664 0.308 - 2TET C23 45 1.396 2.797 -0.189 - 2TET O3 46 1.390 2.784 -0.313 - 2TET C24 47 1.530 2.835 -0.124 - 2TET C25 48 1.531 2.919 -0.009 - 2TET C26 49 1.654 2.952 0.050 - 2TET C27 50 1.775 2.911 -0.004 - 2TET C28 51 1.905 2.957 0.052 - 2TET C29 52 2.023 2.879 0.051 - 2TET C30 53 2.136 2.934 0.112 - 2TET C31 54 2.139 3.056 0.170 - 2TET O4 55 2.244 3.102 0.230 - 2TET C32 56 2.318 3.192 0.140 - 2TET C33 57 2.023 3.134 0.167 - 2TET C34 58 1.906 3.090 0.111 - 2TET C35 59 2.050 2.757 -0.020 - 2TET C36 60 2.155 2.749 -0.115 - 2TET C37 61 2.203 2.631 -0.173 - 2TET C38 62 2.136 2.515 -0.138 - 2TET C39 63 2.032 2.512 -0.043 - 2TET C40 64 1.994 2.635 0.015 - 2TET C41 65 1.953 2.385 -0.013 - 2TET N2 66 1.818 2.392 -0.076 - 2TET C42 67 1.940 2.365 0.133 - 2TET C43 68 1.775 2.838 -0.124 - 2TET C44 69 1.654 2.795 -0.185 - 2TET H20 70 1.444 2.956 0.046 - 2TET H21 71 1.656 3.006 0.145 - 2TET H22 72 2.230 2.878 0.106 - 2TET H23 73 2.358 3.277 0.198 - 2TET H24 74 2.260 3.224 0.053 - 2TET H25 75 2.407 3.139 0.106 - 2TET H26 76 2.027 3.230 0.218 - 2TET H27 77 1.816 3.149 0.120 - 2TET H28 78 2.206 2.842 -0.139 - 2TET H29 79 2.277 2.622 -0.253 - 2TET H30 80 2.166 2.420 -0.181 - 2TET H31 81 1.910 2.638 0.084 - 2TET H32 82 2.010 2.303 -0.058 - 2TET H33 83 1.756 2.472 -0.067 - 2TET H34 84 2.035 2.363 0.188 - 2TET H35 85 1.896 2.266 0.154 - 2TET H36 86 1.872 2.437 0.180 - 2TET H37 87 1.863 2.825 -0.187 - 2TET H38 88 1.643 2.743 -0.279 - 3TET C45 89 1.767 2.292 -0.160 - 3TET O5 90 1.839 2.204 -0.201 - 3TET C46 91 1.631 2.304 -0.215 - 3TET C47 92 1.571 2.428 -0.237 - 3TET C48 93 1.440 2.437 -0.268 - 3TET C49 94 1.354 2.326 -0.276 - 3TET C50 95 1.214 2.328 -0.308 - 3TET C51 96 1.169 2.407 -0.415 - 3TET C52 97 1.029 2.411 -0.445 - 3TET C53 98 0.937 2.334 -0.377 - 3TET O6 99 0.802 2.335 -0.424 - 3TET C54 100 0.711 2.244 -0.366 - 3TET C55 101 0.985 2.253 -0.269 - 3TET C56 102 1.123 2.249 -0.236 - 3TET C57 103 1.255 2.484 -0.503 - 3TET C58 104 1.371 2.424 -0.568 - 3TET C59 105 1.450 2.510 -0.650 - 3TET C60 106 1.410 2.645 -0.678 - 3TET C61 107 1.294 2.703 -0.618 - 3TET C62 108 1.216 2.617 -0.530 - 3TET C63 109 1.263 2.851 -0.642 - 3TET N3 110 1.335 2.939 -0.552 - 3TET C64 111 1.108 2.877 -0.636 - 3TET C65 112 1.421 2.197 -0.272 - 3TET C66 113 1.558 2.187 -0.239 - 3TET H39 114 1.625 2.521 -0.224 - 3TET H40 115 1.397 2.535 -0.288 - 3TET H41 116 0.982 2.463 -0.529 - 3TET H42 117 0.756 2.144 -0.371 - 3TET H43 118 0.609 2.245 -0.405 - 3TET H44 119 0.702 2.262 -0.258 - 3TET H45 120 0.917 2.196 -0.209 - 3TET H46 121 1.155 2.185 -0.154 - 3TET H47 122 1.413 2.325 -0.552 - 3TET H48 123 1.537 2.465 -0.699 - 3TET H49 124 1.470 2.704 -0.747 - 3TET H50 125 1.131 2.656 -0.474 - 3TET H51 126 1.298 2.874 -0.743 - 3TET H52 127 1.364 2.897 -0.465 - 3TET H53 128 1.090 2.984 -0.632 - 3TET H54 129 1.072 2.833 -0.544 - 3TET H55 130 1.050 2.828 -0.716 - 3TET H56 131 1.365 2.106 -0.285 - 3TET H57 132 1.601 2.089 -0.229 - 4TET C67 133 1.361 3.076 -0.582 - 4TET O7 134 1.322 3.127 -0.687 - 4TET C68 135 1.453 3.153 -0.495 - 4TET C69 136 1.515 3.272 -0.532 - 4TET C70 137 1.593 3.349 -0.443 - 4TET C71 138 1.622 3.302 -0.314 - 4TET C72 139 1.711 3.371 -0.218 - 4TET C73 140 1.709 3.514 -0.202 - 4TET C74 141 1.798 3.577 -0.118 - 4TET C75 142 1.896 3.511 -0.045 - 4TET O8 143 1.992 3.565 0.035 - 4TET C76 144 2.040 3.693 -0.001 - 4TET C77 145 1.894 3.373 -0.052 - 4TET C78 146 1.806 3.307 -0.138 - 4TET C79 147 1.603 3.600 -0.262 - 4TET C80 148 1.471 3.564 -0.244 - 4TET C81 149 1.363 3.645 -0.289 - 4TET C82 150 1.386 3.768 -0.357 - 4TET C83 151 1.518 3.802 -0.377 - 4TET C84 152 1.628 3.719 -0.334 - 4TET C85 153 1.552 3.934 -0.438 - 4TET N4 154 1.507 4.031 -0.339 - 4TET C86 155 1.491 3.964 -0.577 - 4TET C87 156 1.560 3.183 -0.277 - 4TET C88 157 1.480 3.116 -0.361 - 4TET H58 158 1.515 3.311 -0.633 - 4TET H59 159 1.644 3.441 -0.473 - 4TET H60 160 1.797 3.685 -0.104 - 4TET H61 161 1.985 3.772 0.052 - 4TET H62 162 2.020 3.721 -0.105 - 4TET H63 163 2.149 3.701 0.009 - 4TET H64 164 1.979 3.311 -0.020 - 4TET H65 165 1.829 3.201 -0.140 - 4TET H66 166 1.440 3.469 -0.201 - 4TET H67 167 1.263 3.611 -0.262 - 4TET H68 168 1.297 3.819 -0.393 - 4TET H69 169 1.729 3.748 -0.360 - 4TET H70 170 1.660 3.942 -0.452 - 4TET H71 171 1.428 4.002 -0.281 - 4TET H72 172 1.528 4.056 -0.623 - 4TET H73 173 1.382 3.964 -0.572 - 4TET H74 174 1.512 3.877 -0.639 - 4TET H75 175 1.574 3.146 -0.176 - 4TET H76 176 1.448 3.018 -0.327 - 5CAP C89 177 1.717 2.952 0.431 - 5CAP O9 178 1.583 2.971 0.390 - 5CAP H77 179 1.774 3.027 0.375 - 5CAP H78 180 1.747 2.850 0.404 - 5CAP H79 181 1.726 2.972 0.539 - 6CAP C90 182 1.653 4.427 -0.201 - 6CAP C91 183 1.625 4.305 -0.121 - 6CAP C92 184 1.549 4.337 0.009 - 6CAP C93 185 1.759 4.240 -0.075 - 6CAP O10 186 1.537 4.205 -0.188 - 6CAP C94 187 1.587 4.142 -0.300 - 6CAP O11 188 1.680 4.183 -0.368 - 6CAP H80 189 1.708 4.506 -0.148 - 6CAP H81 190 1.567 4.481 -0.243 - 6CAP H82 191 1.712 4.403 -0.290 - 6CAP H83 192 1.591 4.419 0.067 - 6CAP H84 193 1.553 4.247 0.071 - 6CAP H85 194 1.445 4.364 -0.010 - 6CAP H86 195 1.822 4.311 -0.021 - 6CAP H87 196 1.741 4.149 -0.015 - 6CAP H88 197 1.824 4.202 -0.153 - 4.33893 4.33893 4.33893 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46000.0 - 197 - 1TET C1 1 1.527 3.015 1.353 - 1TET O1 2 1.416 2.991 1.405 - 1TET C2 3 1.514 3.068 1.211 - 1TET C3 4 1.625 3.118 1.141 - 1TET C4 5 1.615 3.162 1.008 - 1TET C5 6 1.494 3.163 0.942 - 1TET C6 7 1.482 3.211 0.805 - 1TET C7 8 1.572 3.162 0.704 - 1TET C8 9 1.566 3.216 0.576 - 1TET C9 10 1.462 3.312 0.543 - 1TET O2 11 1.459 3.348 0.409 - 1TET C10 12 1.340 3.399 0.352 - 1TET C11 13 1.376 3.356 0.640 - 1TET C12 14 1.389 3.315 0.772 - 1TET C13 15 1.657 3.040 0.725 - 1TET C14 16 1.604 2.930 0.786 - 1TET C15 17 1.681 2.816 0.810 - 1TET C16 18 1.813 2.809 0.768 - 1TET C17 19 1.871 2.922 0.703 - 1TET C18 20 1.787 3.036 0.679 - 1TET C19 21 2.022 2.924 0.671 - 1TET N1 22 2.041 2.835 0.559 - 1TET C20 23 2.105 2.877 0.792 - 1TET C21 24 1.379 3.112 1.012 - 1TET C22 25 1.387 3.073 1.144 - 1TET H1 26 1.723 3.120 1.188 - 1TET H2 27 1.707 3.197 0.963 - 1TET H3 28 1.627 3.186 0.491 - 1TET H4 29 1.278 3.309 0.350 - 1TET H5 30 1.360 3.439 0.253 - 1TET H6 31 1.302 3.476 0.421 - 1TET H7 32 1.299 3.429 0.621 - 1TET H8 33 1.321 3.356 0.846 - 1TET H9 34 1.500 2.936 0.819 - 1TET H10 35 1.640 2.736 0.870 - 1TET H11 36 1.877 2.724 0.788 - 1TET H12 37 1.835 3.118 0.627 - 1TET H13 38 2.049 3.029 0.652 - 1TET H14 39 1.973 2.761 0.544 - 1TET H15 40 2.210 2.871 0.761 - 1TET H16 41 2.077 2.778 0.828 - 1TET H17 42 2.093 2.947 0.875 - 1TET H18 43 1.280 3.123 0.970 - 1TET H19 44 1.296 3.045 1.198 - 2TET C23 45 2.144 2.857 0.464 - 2TET O3 46 2.212 2.953 0.481 - 2TET C24 47 2.153 2.770 0.344 - 2TET C25 48 2.058 2.678 0.307 - 2TET C26 49 2.064 2.605 0.192 - 2TET C27 50 2.169 2.620 0.101 - 2TET C28 51 2.184 2.535 -0.018 - 2TET C29 52 2.071 2.513 -0.106 - 2TET C30 53 2.095 2.425 -0.212 - 2TET C31 54 2.219 2.355 -0.231 - 2TET O4 55 2.222 2.271 -0.338 - 2TET C32 56 2.331 2.172 -0.353 - 2TET C33 57 2.323 2.383 -0.147 - 2TET C34 58 2.300 2.465 -0.034 - 2TET C35 59 1.932 2.573 -0.099 - 2TET C36 60 1.929 2.716 -0.081 - 2TET C37 61 1.802 2.777 -0.061 - 2TET C38 62 1.685 2.704 -0.054 - 2TET C39 63 1.688 2.562 -0.075 - 2TET C40 64 1.810 2.498 -0.102 - 2TET C41 65 1.571 2.471 -0.087 - 2TET N2 66 1.495 2.507 -0.207 - 2TET C42 67 1.476 2.472 0.040 - 2TET C43 68 2.272 2.709 0.138 - 2TET C44 69 2.263 2.782 0.257 - 2TET H20 70 1.975 2.652 0.372 - 2TET H21 71 1.989 2.531 0.164 - 2TET H22 72 2.020 2.407 -0.288 - 2TET H23 73 2.352 2.109 -0.267 - 2TET H24 74 2.425 2.226 -0.369 - 2TET H25 75 2.327 2.112 -0.444 - 2TET H26 76 2.423 2.345 -0.165 - 2TET H27 77 2.383 2.476 0.036 - 2TET H28 78 2.027 2.763 -0.082 - 2TET H29 79 1.788 2.883 -0.039 - 2TET H30 80 1.591 2.753 -0.028 - 2TET H31 81 1.821 2.392 -0.119 - 2TET H32 82 1.605 2.368 -0.089 - 2TET H33 83 1.485 2.606 -0.232 - 2TET H34 84 1.523 2.423 0.124 - 2TET H35 85 1.379 2.429 0.010 - 2TET H36 86 1.449 2.575 0.063 - 2TET H37 87 2.356 2.743 0.078 - 2TET H38 88 2.341 2.855 0.271 - 3TET C45 89 1.461 2.428 -0.312 - 3TET O5 90 1.473 2.304 -0.299 - 3TET C46 91 1.434 2.492 -0.445 - 3TET C47 92 1.408 2.624 -0.466 - 3TET C48 93 1.371 2.679 -0.592 - 3TET C49 94 1.354 2.595 -0.702 - 3TET C50 95 1.316 2.654 -0.833 - 3TET C51 96 1.366 2.779 -0.888 - 3TET C52 97 1.294 2.825 -1.002 - 3TET C53 98 1.196 2.751 -1.070 - 3TET O6 99 1.140 2.783 -1.191 - 3TET C54 100 1.166 2.908 -1.250 - 3TET C55 101 1.157 2.634 -1.011 - 3TET C56 102 1.217 2.584 -0.895 - 3TET C57 103 1.479 2.852 -0.834 - 3TET C58 104 1.601 2.794 -0.808 - 3TET C59 105 1.705 2.872 -0.752 - 3TET C60 106 1.682 3.009 -0.721 - 3TET C61 107 1.565 3.073 -0.754 - 3TET C62 108 1.461 2.992 -0.809 - 3TET C63 109 1.548 3.219 -0.722 - 3TET N3 110 1.422 3.247 -0.651 - 3TET C64 111 1.549 3.303 -0.845 - 3TET C65 112 1.384 2.455 -0.687 - 3TET C66 113 1.420 2.404 -0.560 - 3TET H39 114 1.415 2.689 -0.379 - 3TET H40 115 1.353 2.786 -0.598 - 3TET H41 116 1.328 2.918 -1.047 - 3TET H42 117 1.157 2.990 -1.178 - 3TET H43 118 1.094 2.928 -1.330 - 3TET H44 119 1.268 2.914 -1.287 - 3TET H45 120 1.078 2.571 -1.054 - 3TET H46 121 1.175 2.493 -0.853 - 3TET H47 122 1.628 2.694 -0.843 - 3TET H48 123 1.804 2.831 -0.731 - 3TET H49 124 1.761 3.067 -0.674 - 3TET H50 125 1.372 3.044 -0.843 - 3TET H51 126 1.632 3.252 -0.661 - 3TET H52 127 1.348 3.289 -0.707 - 3TET H53 128 1.528 3.409 -0.828 - 3TET H54 129 1.481 3.260 -0.918 - 3TET H55 130 1.644 3.299 -0.901 - 3TET H56 131 1.379 2.374 -0.759 - 3TET H57 132 1.442 2.299 -0.553 - 4TET C67 133 1.415 3.252 -0.514 - 4TET O7 134 1.518 3.233 -0.451 - 4TET C68 135 1.284 3.277 -0.443 - 4TET C69 136 1.292 3.316 -0.308 - 4TET C70 137 1.177 3.331 -0.239 - 4TET C71 138 1.048 3.310 -0.296 - 4TET C72 139 0.935 3.321 -0.207 - 4TET C73 140 0.816 3.393 -0.242 - 4TET C74 141 0.711 3.388 -0.149 - 4TET C75 142 0.721 3.322 -0.029 - 4TET O8 143 0.616 3.341 0.055 - 4TET C76 144 0.601 3.266 0.177 - 4TET C77 145 0.834 3.243 0.002 - 4TET C78 146 0.938 3.246 -0.086 - 4TET C79 147 0.798 3.475 -0.363 - 4TET C80 148 0.675 3.474 -0.420 - 4TET C81 149 0.654 3.540 -0.538 - 4TET C82 150 0.758 3.614 -0.595 - 4TET C83 151 0.880 3.623 -0.537 - 4TET C84 152 0.899 3.550 -0.420 - 4TET C85 153 0.994 3.688 -0.598 - 4TET N4 154 1.105 3.600 -0.627 - 4TET C86 155 1.054 3.803 -0.522 - 4TET C87 156 1.043 3.280 -0.437 - 4TET C88 157 1.164 3.260 -0.505 - 4TET H58 158 1.388 3.324 -0.258 - 4TET H59 159 1.186 3.355 -0.132 - 4TET H60 160 0.619 3.444 -0.169 - 4TET H61 161 0.524 3.313 0.239 - 4TET H62 162 0.692 3.265 0.240 - 4TET H63 163 0.564 3.163 0.164 - 4TET H64 164 0.844 3.188 0.095 - 4TET H65 165 1.024 3.183 -0.061 - 4TET H66 166 0.589 3.423 -0.378 - 4TET H67 167 0.555 3.531 -0.581 - 4TET H68 168 0.740 3.682 -0.679 - 4TET H69 169 0.995 3.561 -0.369 - 4TET H70 170 0.960 3.730 -0.694 - 4TET H71 171 1.136 3.538 -0.552 - 4TET H72 172 1.135 3.849 -0.580 - 4TET H73 173 1.089 3.772 -0.424 - 4TET H74 174 0.987 3.890 -0.512 - 4TET H75 175 0.949 3.254 -0.484 - 4TET H76 176 1.148 3.226 -0.607 - 5CAP C89 177 1.640 2.959 1.539 - 5CAP O9 178 1.649 2.991 1.400 - 5CAP H77 179 1.589 3.039 1.593 - 5CAP H78 180 1.743 2.951 1.575 - 5CAP H79 181 1.592 2.862 1.558 - 6CAP C90 182 1.166 3.494 -1.034 - 6CAP C91 183 1.195 3.637 -0.983 - 6CAP C92 184 1.132 3.735 -1.072 - 6CAP C93 185 1.351 3.662 -0.994 - 6CAP O10 186 1.139 3.665 -0.848 - 6CAP C94 187 1.168 3.575 -0.749 - 6CAP O11 188 1.235 3.476 -0.754 - 6CAP H80 189 1.079 3.444 -0.992 - 6CAP H81 190 1.252 3.434 -1.004 - 6CAP H82 191 1.166 3.502 -1.144 - 6CAP H83 192 1.031 3.701 -1.096 - 6CAP H84 193 1.184 3.730 -1.168 - 6CAP H85 194 1.128 3.835 -1.028 - 6CAP H86 195 1.386 3.760 -0.957 - 6CAP H87 196 1.399 3.581 -0.940 - 6CAP H88 197 1.379 3.648 -1.100 - 4.33971 4.33971 4.33971 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46200.0 - 197 - 1TET C1 1 1.086 2.981 0.543 - 1TET O1 2 1.197 3.022 0.565 - 1TET C2 3 1.065 2.839 0.554 - 1TET C3 4 1.175 2.754 0.577 - 1TET C4 5 1.159 2.616 0.597 - 1TET C5 6 1.041 2.551 0.571 - 1TET C6 7 1.027 2.408 0.586 - 1TET C7 8 1.058 2.327 0.697 - 1TET C8 9 1.044 2.186 0.689 - 1TET C9 10 0.989 2.124 0.577 - 1TET O2 11 0.974 1.993 0.559 - 1TET C10 12 0.900 1.926 0.668 - 1TET C11 13 0.943 2.203 0.470 - 1TET C12 14 0.967 2.345 0.475 - 1TET C13 15 1.114 2.386 0.817 - 1TET C14 16 1.063 2.502 0.886 - 1TET C15 17 1.121 2.562 0.998 - 1TET C16 18 1.247 2.511 1.036 - 1TET C17 19 1.298 2.391 0.985 - 1TET C18 20 1.232 2.328 0.877 - 1TET C19 21 1.434 2.335 1.031 - 1TET N1 22 1.539 2.353 0.926 - 1TET C20 23 1.436 2.184 1.047 - 1TET C21 24 0.931 2.635 0.544 - 1TET C22 25 0.943 2.775 0.537 - 1TET H1 26 1.275 2.795 0.588 - 1TET H2 27 1.246 2.554 0.619 - 1TET H3 28 1.063 2.123 0.776 - 1TET H4 29 0.963 1.865 0.733 - 1TET H5 30 0.825 1.860 0.623 - 1TET H6 31 0.839 1.996 0.725 - 1TET H7 32 0.889 2.167 0.384 - 1TET H8 33 0.942 2.403 0.387 - 1TET H9 34 0.971 2.543 0.847 - 1TET H10 35 1.075 2.653 1.034 - 1TET H11 36 1.305 2.551 1.119 - 1TET H12 37 1.270 2.234 0.838 - 1TET H13 38 1.459 2.390 1.122 - 1TET H14 39 1.513 2.345 0.828 - 1TET H15 40 1.447 2.124 0.956 - 1TET H16 41 1.343 2.148 1.092 - 1TET H17 42 1.518 2.154 1.112 - 1TET H18 43 0.831 2.598 0.526 - 1TET H19 44 0.855 2.833 0.513 - 2TET C23 45 1.669 2.386 0.951 - 2TET O3 46 1.703 2.402 1.071 - 2TET C24 47 1.765 2.413 0.842 - 2TET C25 48 1.759 2.354 0.710 - 2TET C26 49 1.852 2.388 0.611 - 2TET C27 50 1.968 2.457 0.641 - 2TET C28 51 2.085 2.459 0.555 - 2TET C29 52 2.083 2.518 0.433 - 2TET C30 53 2.197 2.501 0.348 - 2TET C31 54 2.307 2.422 0.394 - 2TET O4 55 2.423 2.410 0.322 - 2TET C32 56 2.445 2.499 0.215 - 2TET C33 57 2.303 2.372 0.521 - 2TET C34 58 2.196 2.393 0.602 - 2TET C35 59 1.962 2.587 0.378 - 2TET C36 60 1.906 2.696 0.447 - 2TET C37 61 1.800 2.762 0.397 - 2TET C38 62 1.750 2.733 0.265 - 2TET C39 63 1.813 2.625 0.191 - 2TET C40 64 1.917 2.559 0.246 - 2TET C41 65 1.770 2.591 0.051 - 2TET N2 66 1.666 2.677 -0.014 - 2TET C42 67 1.702 2.454 0.057 - 2TET C43 68 1.980 2.512 0.770 - 2TET C44 69 1.877 2.492 0.866 - 2TET H20 70 1.680 2.281 0.697 - 2TET H21 71 1.848 2.344 0.511 - 2TET H22 72 2.194 2.551 0.251 - 2TET H23 73 2.551 2.505 0.189 - 2TET H24 74 2.407 2.601 0.222 - 2TET H25 75 2.413 2.461 0.118 - 2TET H26 76 2.393 2.319 0.551 - 2TET H27 77 2.195 2.357 0.705 - 2TET H28 78 1.951 2.729 0.540 - 2TET H29 79 1.762 2.843 0.459 - 2TET H30 80 1.659 2.780 0.228 - 2TET H31 81 1.969 2.477 0.199 - 2TET H32 82 1.861 2.590 -0.010 - 2TET H33 83 1.569 2.650 -0.011 - 2TET H34 84 1.769 2.379 0.099 - 2TET H35 85 1.679 2.423 -0.045 - 2TET H36 86 1.610 2.454 0.116 - 2TET H37 87 2.072 2.560 0.798 - 2TET H38 88 1.897 2.518 0.969 - 3TET C45 89 1.700 2.795 -0.082 - 3TET O5 90 1.815 2.826 -0.102 - 3TET C46 91 1.591 2.883 -0.127 - 3TET C47 92 1.609 2.996 -0.204 - 3TET C48 93 1.514 3.078 -0.256 - 3TET C49 94 1.385 3.042 -0.234 - 3TET C50 95 1.277 3.117 -0.306 - 3TET C51 96 1.278 3.133 -0.455 - 3TET C52 97 1.186 3.223 -0.509 - 3TET C53 98 1.091 3.295 -0.437 - 3TET O6 99 1.001 3.375 -0.507 - 3TET C54 100 0.893 3.426 -0.431 - 3TET C55 101 1.097 3.281 -0.291 - 3TET C56 102 1.180 3.184 -0.232 - 3TET C57 103 1.368 3.062 -0.548 - 3TET C58 104 1.398 2.925 -0.545 - 3TET C59 105 1.468 2.855 -0.649 - 3TET C60 106 1.498 2.924 -0.766 - 3TET C61 107 1.473 3.058 -0.777 - 3TET C62 108 1.405 3.127 -0.673 - 3TET C63 109 1.506 3.119 -0.910 - 3TET N3 110 1.538 3.264 -0.887 - 3TET C64 111 1.385 3.121 -1.004 - 3TET C65 112 1.344 2.925 -0.160 - 3TET C66 113 1.452 2.846 -0.109 - 3TET H39 114 1.713 3.020 -0.223 - 3TET H40 115 1.529 3.165 -0.320 - 3TET H41 116 1.180 3.227 -0.618 - 3TET H42 117 0.823 3.468 -0.504 - 3TET H43 118 0.923 3.500 -0.357 - 3TET H44 119 0.839 3.341 -0.387 - 3TET H45 120 1.038 3.338 -0.221 - 3TET H46 121 1.180 3.166 -0.125 - 3TET H47 122 1.367 2.873 -0.455 - 3TET H48 123 1.479 2.748 -0.635 - 3TET H49 124 1.543 2.866 -0.846 - 3TET H50 125 1.395 3.234 -0.682 - 3TET H51 126 1.587 3.064 -0.958 - 3TET H52 127 1.463 3.332 -0.895 - 3TET H53 128 1.414 3.162 -1.101 - 3TET H54 129 1.307 3.185 -0.960 - 3TET H55 130 1.348 3.020 -1.024 - 3TET H56 131 1.241 2.898 -0.141 - 3TET H57 132 1.432 2.760 -0.046 - 4TET C67 133 1.658 3.320 -0.936 - 4TET O7 134 1.748 3.242 -0.970 - 4TET C68 135 1.683 3.464 -0.913 - 4TET C69 136 1.779 3.526 -0.994 - 4TET C70 137 1.815 3.663 -0.979 - 4TET C71 138 1.742 3.749 -0.895 - 4TET C72 139 1.782 3.892 -0.894 - 4TET C73 140 1.690 4.000 -0.903 - 4TET C74 141 1.730 4.130 -0.880 - 4TET C75 142 1.868 4.161 -0.865 - 4TET O8 143 1.917 4.285 -0.856 - 4TET C76 144 1.830 4.400 -0.866 - 4TET C77 145 1.963 4.059 -0.855 - 4TET C78 146 1.914 3.927 -0.867 - 4TET C79 147 1.549 3.981 -0.924 - 4TET C80 148 1.461 4.045 -0.842 - 4TET C81 149 1.325 4.022 -0.860 - 4TET C82 150 1.280 3.940 -0.964 - 4TET C83 151 1.369 3.877 -1.056 - 4TET C84 152 1.506 3.901 -1.036 - 4TET C85 153 1.320 3.775 -1.162 - 4TET N4 154 1.371 3.646 -1.126 - 4TET C86 155 1.367 3.817 -1.302 - 4TET C87 156 1.650 3.689 -0.807 - 4TET C88 157 1.620 3.552 -0.821 - 4TET H58 158 1.830 3.467 -1.071 - 4TET H59 159 1.905 3.697 -1.031 - 4TET H60 160 1.661 4.214 -0.879 - 4TET H61 161 1.777 4.393 -0.961 - 4TET H62 162 1.884 4.495 -0.869 - 4TET H63 163 1.759 4.405 -0.782 - 4TET H64 164 2.068 4.081 -0.837 - 4TET H65 165 1.988 3.848 -0.867 - 4TET H66 166 1.498 4.106 -0.761 - 4TET H67 167 1.262 4.075 -0.789 - 4TET H68 168 1.172 3.930 -0.968 - 4TET H69 169 1.583 3.855 -1.098 - 4TET H70 170 1.212 3.766 -1.170 - 4TET H71 171 1.466 3.615 -1.149 - 4TET H72 172 1.316 3.905 -1.343 - 4TET H73 173 1.355 3.741 -1.382 - 4TET H74 174 1.472 3.846 -1.299 - 4TET H75 175 1.587 3.738 -0.734 - 4TET H76 176 1.545 3.510 -0.755 - 5CAP C89 177 1.014 3.195 0.494 - 5CAP O9 178 0.976 3.059 0.518 - 5CAP H77 179 1.075 3.190 0.404 - 5CAP H78 180 1.058 3.234 0.586 - 5CAP H79 181 0.925 3.256 0.473 - 6CAP C90 182 1.259 3.534 -0.738 - 6CAP C91 183 1.149 3.564 -0.837 - 6CAP C92 184 1.047 3.666 -0.789 - 6CAP C93 185 1.081 3.434 -0.868 - 6CAP O10 186 1.195 3.618 -0.964 - 6CAP C94 187 1.309 3.572 -1.025 - 6CAP O11 188 1.366 3.465 -1.000 - 6CAP H80 189 1.220 3.524 -0.637 - 6CAP H81 190 1.331 3.618 -0.738 - 6CAP H82 191 1.310 3.440 -0.758 - 6CAP H83 192 0.982 3.622 -0.712 - 6CAP H84 193 0.990 3.692 -0.879 - 6CAP H85 194 1.091 3.758 -0.750 - 6CAP H86 195 1.012 3.449 -0.953 - 6CAP H87 196 1.150 3.355 -0.897 - 6CAP H88 197 1.020 3.405 -0.782 - 4.34246 4.34246 4.34246 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46400.0 - 197 - 1TET C1 1 1.668 3.437 1.116 - 1TET O1 2 1.564 3.470 1.174 - 1TET C2 3 1.672 3.434 0.968 - 1TET C3 4 1.790 3.390 0.906 - 1TET C4 5 1.788 3.382 0.766 - 1TET C5 6 1.675 3.417 0.691 - 1TET C6 7 1.680 3.413 0.537 - 1TET C7 8 1.731 3.299 0.465 - 1TET C8 9 1.739 3.299 0.325 - 1TET C9 10 1.685 3.408 0.249 - 1TET O2 11 1.682 3.411 0.110 - 1TET C10 12 1.710 3.287 0.044 - 1TET C11 13 1.633 3.512 0.318 - 1TET C12 14 1.626 3.519 0.462 - 1TET C13 15 1.774 3.181 0.532 - 1TET C14 16 1.691 3.119 0.634 - 1TET C15 17 1.739 3.007 0.699 - 1TET C16 18 1.863 2.955 0.676 - 1TET C17 19 1.953 3.012 0.579 - 1TET C18 20 1.906 3.123 0.509 - 1TET C19 21 2.083 2.953 0.541 - 1TET N1 22 2.071 2.829 0.461 - 1TET C20 23 2.176 2.931 0.662 - 1TET C21 24 1.562 3.464 0.756 - 1TET C22 25 1.560 3.466 0.892 - 1TET H1 26 1.880 3.362 0.959 - 1TET H2 27 1.875 3.357 0.708 - 1TET H3 28 1.780 3.210 0.278 - 1TET H4 29 1.667 3.197 0.089 - 1TET H5 30 1.816 3.264 0.033 - 1TET H6 31 1.666 3.287 -0.056 - 1TET H7 32 1.590 3.594 0.262 - 1TET H8 33 1.587 3.608 0.509 - 1TET H9 34 1.593 3.160 0.655 - 1TET H10 35 1.682 2.956 0.776 - 1TET H11 36 1.908 2.870 0.727 - 1TET H12 37 1.968 3.166 0.431 - 1TET H13 38 2.137 3.030 0.484 - 1TET H14 39 1.982 2.781 0.455 - 1TET H15 40 2.143 3.001 0.739 - 1TET H16 41 2.280 2.954 0.635 - 1TET H17 42 2.171 2.827 0.695 - 1TET H18 43 1.474 3.490 0.698 - 1TET H19 44 1.463 3.485 0.939 - 2TET C23 45 2.169 2.793 0.365 - 2TET O3 46 2.257 2.874 0.340 - 2TET C24 47 2.161 2.666 0.288 - 2TET C25 48 2.045 2.592 0.291 - 2TET C26 49 2.038 2.469 0.221 - 2TET C27 50 2.147 2.411 0.157 - 2TET C28 51 2.139 2.282 0.092 - 2TET C29 52 2.040 2.252 -0.003 - 2TET C30 53 2.036 2.121 -0.056 - 2TET C31 54 2.130 2.022 -0.017 - 2TET O4 55 2.118 1.900 -0.085 - 2TET C32 56 2.242 1.828 -0.108 - 2TET C33 57 2.232 2.059 0.074 - 2TET C34 58 2.233 2.190 0.123 - 2TET C35 59 1.944 2.357 -0.065 - 2TET C36 60 1.989 2.487 -0.101 - 2TET C37 61 1.898 2.579 -0.159 - 2TET C38 62 1.765 2.550 -0.175 - 2TET C39 63 1.716 2.419 -0.140 - 2TET C40 64 1.810 2.327 -0.085 - 2TET C41 65 1.572 2.371 -0.158 - 2TET N2 66 1.511 2.440 -0.265 - 2TET C42 67 1.483 2.405 -0.028 - 2TET C43 68 2.269 2.482 0.158 - 2TET C44 69 2.274 2.612 0.221 - 2TET H20 70 1.953 2.629 0.335 - 2TET H21 71 1.950 2.405 0.227 - 2TET H22 72 1.968 2.102 -0.138 - 2TET H23 73 2.285 1.803 -0.011 - 2TET H24 74 2.310 1.883 -0.173 - 2TET H25 75 2.216 1.736 -0.161 - 2TET H26 76 2.307 1.991 0.113 - 2TET H27 77 2.306 2.214 0.199 - 2TET H28 78 2.090 2.516 -0.073 - 2TET H29 79 1.941 2.674 -0.191 - 2TET H30 80 1.692 2.622 -0.212 - 2TET H31 81 1.777 2.225 -0.064 - 2TET H32 82 1.579 2.263 -0.176 - 2TET H33 83 1.456 2.524 -0.247 - 2TET H34 84 1.472 2.513 -0.019 - 2TET H35 85 1.533 2.369 0.062 - 2TET H36 86 1.387 2.353 -0.042 - 2TET H37 87 2.362 2.455 0.109 - 2TET H38 88 2.364 2.671 0.229 - 3TET C45 89 1.529 2.403 -0.400 - 3TET O5 90 1.596 2.305 -0.429 - 3TET C46 91 1.493 2.504 -0.509 - 3TET C47 92 1.434 2.625 -0.478 - 3TET C48 93 1.404 2.720 -0.575 - 3TET C49 94 1.435 2.701 -0.710 - 3TET C50 95 1.390 2.797 -0.814 - 3TET C51 96 1.414 2.935 -0.799 - 3TET C52 97 1.380 3.026 -0.901 - 3TET C53 98 1.313 2.979 -1.013 - 3TET O6 99 1.285 3.081 -1.097 - 3TET C54 100 1.182 3.056 -1.197 - 3TET C55 101 1.279 2.844 -1.026 - 3TET C56 102 1.328 2.752 -0.931 - 3TET C57 103 1.495 2.993 -0.689 - 3TET C58 104 1.616 2.941 -0.642 - 3TET C59 105 1.688 2.997 -0.539 - 3TET C60 106 1.639 3.108 -0.476 - 3TET C61 107 1.527 3.168 -0.518 - 3TET C62 108 1.450 3.106 -0.622 - 3TET C63 109 1.484 3.293 -0.446 - 3TET N3 110 1.348 3.279 -0.394 - 3TET C64 111 1.482 3.404 -0.553 - 3TET C65 112 1.507 2.582 -0.743 - 3TET C66 113 1.529 2.477 -0.646 - 3TET H39 114 1.408 2.656 -0.377 - 3TET H40 115 1.352 2.809 -0.544 - 3TET H41 116 1.414 3.129 -0.892 - 3TET H42 117 1.088 3.024 -1.150 - 3TET H43 118 1.208 2.986 -1.276 - 3TET H44 119 1.162 3.153 -1.241 - 3TET H45 120 1.225 2.811 -1.114 - 3TET H46 121 1.299 2.647 -0.938 - 3TET H47 122 1.670 2.857 -0.686 - 3TET H48 123 1.784 2.964 -0.500 - 3TET H49 124 1.702 3.141 -0.394 - 3TET H50 125 1.354 3.146 -0.654 - 3TET H51 126 1.555 3.318 -0.367 - 3TET H52 127 1.278 3.268 -0.468 - 3TET H53 128 1.438 3.491 -0.502 - 3TET H54 129 1.415 3.379 -0.637 - 3TET H55 130 1.580 3.429 -0.592 - 3TET H56 131 1.519 2.565 -0.850 - 3TET H57 132 1.575 2.386 -0.684 - 4TET C67 133 1.307 3.299 -0.262 - 4TET O7 134 1.386 3.300 -0.170 - 4TET C68 135 1.167 3.291 -0.225 - 4TET C69 136 1.122 3.353 -0.108 - 4TET C70 137 0.986 3.338 -0.065 - 4TET C71 138 0.892 3.286 -0.152 - 4TET C72 139 0.742 3.295 -0.113 - 4TET C73 140 0.643 3.351 -0.198 - 4TET C74 141 0.508 3.354 -0.153 - 4TET C75 142 0.463 3.304 -0.033 - 4TET O8 143 0.334 3.297 0.006 - 4TET C76 144 0.262 3.421 -0.014 - 4TET C77 145 0.564 3.259 0.057 - 4TET C78 146 0.697 3.251 0.019 - 4TET C79 147 0.680 3.403 -0.335 - 4TET C80 148 0.611 3.367 -0.448 - 4TET C81 149 0.655 3.394 -0.579 - 4TET C82 150 0.770 3.475 -0.593 - 4TET C83 151 0.842 3.517 -0.487 - 4TET C84 152 0.795 3.488 -0.356 - 4TET C85 153 0.977 3.589 -0.504 - 4TET N4 154 1.078 3.485 -0.513 - 4TET C86 155 1.012 3.692 -0.392 - 4TET C87 156 0.935 3.234 -0.275 - 4TET C88 157 1.069 3.224 -0.305 - 4TET H58 158 1.190 3.410 -0.046 - 4TET H59 159 0.956 3.368 0.035 - 4TET H60 160 0.434 3.399 -0.219 - 4TET H61 161 0.298 3.507 0.043 - 4TET H62 162 0.156 3.407 0.012 - 4TET H63 163 0.262 3.439 -0.122 - 4TET H64 164 0.524 3.221 0.150 - 4TET H65 165 0.771 3.216 0.090 - 4TET H66 166 0.520 3.312 -0.426 - 4TET H67 167 0.610 3.357 -0.671 - 4TET H68 168 0.799 3.497 -0.697 - 4TET H69 169 0.853 3.526 -0.273 - 4TET H70 170 0.972 3.638 -0.601 - 4TET H71 171 1.091 3.426 -0.431 - 4TET H72 172 1.104 3.743 -0.422 - 4TET H73 173 1.024 3.636 -0.300 - 4TET H74 174 0.936 3.770 -0.384 - 4TET H75 175 0.869 3.180 -0.345 - 4TET H76 176 1.094 3.182 -0.402 - 5CAP C89 177 1.772 3.380 1.324 - 5CAP O9 178 1.776 3.390 1.181 - 5CAP H77 179 1.873 3.375 1.364 - 5CAP H78 180 1.704 3.298 1.351 - 5CAP H79 181 1.727 3.471 1.366 - 6CAP C90 182 0.976 3.289 -0.871 - 6CAP C91 183 1.070 3.408 -0.866 - 6CAP C92 184 1.011 3.517 -0.963 - 6CAP C93 185 1.214 3.380 -0.904 - 6CAP O10 186 1.067 3.475 -0.742 - 6CAP C94 187 1.099 3.417 -0.629 - 6CAP O11 188 1.145 3.305 -0.615 - 6CAP H80 189 0.951 3.261 -0.973 - 6CAP H81 190 0.880 3.306 -0.822 - 6CAP H82 191 1.012 3.201 -0.816 - 6CAP H83 192 0.914 3.550 -0.926 - 6CAP H84 193 0.996 3.476 -1.063 - 6CAP H85 194 1.075 3.604 -0.967 - 6CAP H86 195 1.263 3.314 -0.834 - 6CAP H87 196 1.211 3.329 -1.001 - 6CAP H88 197 1.274 3.472 -0.898 - 4.33287 4.33287 4.33287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 47400.0 - 197 - 1TET C1 1 1.414 2.939 1.335 - 1TET O1 2 1.297 2.928 1.350 - 1TET C2 3 1.461 2.980 1.200 - 1TET C3 4 1.593 2.949 1.167 - 1TET C4 5 1.646 3.003 1.046 - 1TET C5 6 1.572 3.081 0.959 - 1TET C6 7 1.632 3.121 0.835 - 1TET C7 8 1.707 3.028 0.752 - 1TET C8 9 1.771 3.079 0.635 - 1TET C9 10 1.778 3.211 0.604 - 1TET O2 11 1.858 3.248 0.495 - 1TET C10 12 1.867 3.395 0.470 - 1TET C11 13 1.704 3.303 0.690 - 1TET C12 14 1.635 3.262 0.797 - 1TET C13 15 1.709 2.881 0.771 - 1TET C14 16 1.585 2.819 0.795 - 1TET C15 17 1.576 2.678 0.786 - 1TET C16 18 1.689 2.601 0.776 - 1TET C17 19 1.819 2.668 0.761 - 1TET C18 20 1.824 2.808 0.756 - 1TET C19 21 1.949 2.583 0.754 - 1TET N1 22 1.958 2.533 0.621 - 1TET C20 23 1.947 2.460 0.847 - 1TET C21 24 1.441 3.113 0.994 - 1TET C22 25 1.384 3.057 1.115 - 1TET H1 26 1.662 2.901 1.236 - 1TET H2 27 1.753 2.998 1.027 - 1TET H3 28 1.837 3.022 0.571 - 1TET H4 29 1.917 3.444 0.554 - 1TET H5 30 1.770 3.438 0.444 - 1TET H6 31 1.924 3.409 0.377 - 1TET H7 32 1.704 3.410 0.671 - 1TET H8 33 1.576 3.334 0.853 - 1TET H9 34 1.495 2.877 0.806 - 1TET H10 35 1.482 2.624 0.793 - 1TET H11 36 1.689 2.494 0.763 - 1TET H12 37 1.919 2.861 0.742 - 1TET H13 38 2.034 2.647 0.775 - 1TET H14 39 1.866 2.507 0.585 - 1TET H15 40 1.968 2.490 0.949 - 1TET H16 41 2.034 2.399 0.820 - 1TET H17 42 1.862 2.394 0.826 - 1TET H18 43 1.380 3.174 0.930 - 1TET H19 44 1.285 3.091 1.144 - 2TET C23 45 2.068 2.520 0.544 - 2TET O3 46 2.172 2.552 0.590 - 2TET C24 47 2.068 2.472 0.405 - 2TET C25 48 1.949 2.416 0.355 - 2TET C26 49 1.939 2.382 0.224 - 2TET C27 50 2.050 2.393 0.135 - 2TET C28 51 2.039 2.364 -0.013 - 2TET C29 52 1.933 2.402 -0.103 - 2TET C30 53 1.931 2.363 -0.240 - 2TET C31 54 2.030 2.274 -0.288 - 2TET O4 55 2.038 2.230 -0.419 - 2TET C32 56 1.936 2.273 -0.518 - 2TET C33 57 2.131 2.232 -0.200 - 2TET C34 58 2.135 2.275 -0.067 - 2TET C35 59 1.827 2.501 -0.057 - 2TET C36 60 1.869 2.622 -0.009 - 2TET C37 61 1.783 2.721 0.030 - 2TET C38 62 1.645 2.704 0.012 - 2TET C39 63 1.596 2.587 -0.053 - 2TET C40 64 1.689 2.481 -0.076 - 2TET C41 65 1.449 2.561 -0.063 - 2TET N2 66 1.405 2.639 -0.178 - 2TET C42 67 1.375 2.602 0.065 - 2TET C43 68 2.169 2.447 0.182 - 2TET C44 69 2.174 2.484 0.314 - 2TET H20 70 1.858 2.399 0.412 - 2TET H21 71 1.846 2.350 0.176 - 2TET H22 72 1.857 2.403 -0.307 - 2TET H23 73 1.969 2.236 -0.615 - 2TET H24 74 1.929 2.381 -0.523 - 2TET H25 75 1.839 2.233 -0.488 - 2TET H26 76 2.203 2.156 -0.231 - 2TET H27 77 2.212 2.228 -0.007 - 2TET H28 78 1.974 2.648 -0.014 - 2TET H29 79 1.823 2.818 0.060 - 2TET H30 80 1.578 2.786 0.034 - 2TET H31 81 1.657 2.389 -0.125 - 2TET H32 82 1.435 2.456 -0.088 - 2TET H33 83 1.463 2.718 -0.207 - 2TET H34 84 1.351 2.709 0.062 - 2TET H35 85 1.433 2.581 0.155 - 2TET H36 86 1.281 2.547 0.069 - 2TET H37 87 2.253 2.462 0.115 - 2TET H38 88 2.266 2.532 0.346 - 3TET C45 89 1.318 2.593 -0.276 - 3TET O5 90 1.264 2.487 -0.255 - 3TET C46 91 1.302 2.672 -0.403 - 3TET C47 92 1.329 2.810 -0.409 - 3TET C48 93 1.320 2.880 -0.532 - 3TET C49 94 1.287 2.815 -0.651 - 3TET C50 95 1.294 2.883 -0.787 - 3TET C51 96 1.396 2.983 -0.820 - 3TET C52 97 1.389 3.042 -0.950 - 3TET C53 98 1.295 3.005 -1.046 - 3TET O6 99 1.300 3.084 -1.157 - 3TET C54 100 1.238 3.039 -1.277 - 3TET C55 101 1.201 2.908 -1.017 - 3TET C56 102 1.198 2.850 -0.888 - 3TET C57 103 1.515 3.012 -0.739 - 3TET C58 104 1.604 2.914 -0.688 - 3TET C59 105 1.710 2.946 -0.599 - 3TET C60 106 1.742 3.082 -0.582 - 3TET C61 107 1.655 3.182 -0.631 - 3TET C62 108 1.539 3.145 -0.705 - 3TET C63 109 1.681 3.329 -0.585 - 3TET N3 110 1.549 3.375 -0.542 - 3TET C64 111 1.734 3.414 -0.697 - 3TET C65 112 1.245 2.681 -0.640 - 3TET C66 113 1.252 2.613 -0.515 - 3TET H39 114 1.373 2.865 -0.327 - 3TET H40 115 1.338 2.987 -0.537 - 3TET H41 116 1.466 3.113 -0.977 - 3TET H42 117 1.265 2.934 -1.290 - 3TET H43 118 1.272 3.099 -1.361 - 3TET H44 119 1.130 3.052 -1.271 - 3TET H45 120 1.129 2.867 -1.087 - 3TET H46 121 1.131 2.768 -0.866 - 3TET H47 122 1.573 2.812 -0.711 - 3TET H48 123 1.767 2.870 -0.546 - 3TET H49 124 1.823 3.104 -0.513 - 3TET H50 125 1.466 3.224 -0.726 - 3TET H51 126 1.751 3.328 -0.502 - 3TET H52 127 1.476 3.408 -0.606 - 3TET H53 128 1.662 3.428 -0.777 - 3TET H54 129 1.820 3.362 -0.741 - 3TET H55 130 1.765 3.512 -0.658 - 3TET H56 131 1.210 2.619 -0.723 - 3TET H57 132 1.219 2.511 -0.502 - 4TET C67 133 1.523 3.412 -0.410 - 4TET O7 134 1.613 3.427 -0.326 - 4TET C68 135 1.388 3.446 -0.375 - 4TET C69 136 1.351 3.531 -0.273 - 4TET C70 137 1.217 3.555 -0.235 - 4TET C71 138 1.103 3.504 -0.307 - 4TET C72 139 0.964 3.524 -0.263 - 4TET C73 140 0.853 3.536 -0.349 - 4TET C74 141 0.722 3.539 -0.295 - 4TET C75 142 0.690 3.532 -0.159 - 4TET O8 143 0.567 3.538 -0.107 - 4TET C76 144 0.464 3.582 -0.190 - 4TET C77 145 0.802 3.529 -0.072 - 4TET C78 146 0.929 3.527 -0.123 - 4TET C79 147 0.863 3.554 -0.502 - 4TET C80 148 0.769 3.494 -0.590 - 4TET C81 149 0.777 3.504 -0.733 - 4TET C82 150 0.888 3.575 -0.786 - 4TET C83 151 0.978 3.639 -0.700 - 4TET C84 152 0.971 3.622 -0.562 - 4TET C85 153 1.091 3.716 -0.765 - 4TET N4 154 1.220 3.664 -0.722 - 4TET C86 155 1.084 3.864 -0.731 - 4TET C87 156 1.144 3.422 -0.413 - 4TET C88 157 1.282 3.394 -0.445 - 4TET H58 158 1.426 3.588 -0.220 - 4TET H59 159 1.190 3.627 -0.158 - 4TET H60 160 0.637 3.557 -0.359 - 4TET H61 161 0.455 3.528 -0.284 - 4TET H62 162 0.475 3.686 -0.224 - 4TET H63 163 0.364 3.575 -0.147 - 4TET H64 164 0.784 3.534 0.035 - 4TET H65 165 1.009 3.522 -0.050 - 4TET H66 166 0.692 3.432 -0.546 - 4TET H67 167 0.698 3.457 -0.790 - 4TET H68 168 0.892 3.590 -0.893 - 4TET H69 169 1.050 3.664 -0.499 - 4TET H70 170 1.080 3.716 -0.874 - 4TET H71 171 1.216 3.647 -0.622 - 4TET H72 172 0.994 3.907 -0.775 - 4TET H73 173 1.172 3.908 -0.777 - 4TET H74 174 1.091 3.875 -0.622 - 4TET H75 175 1.066 3.380 -0.477 - 4TET H76 176 1.298 3.330 -0.531 - 5CAP C89 177 1.459 2.884 1.561 - 5CAP O9 178 1.507 2.914 1.430 - 5CAP H77 179 1.544 2.871 1.628 - 5CAP H78 180 1.405 2.788 1.566 - 5CAP H79 181 1.401 2.967 1.604 - 6CAP C90 182 1.175 3.338 -0.926 - 6CAP C91 183 1.264 3.441 -0.992 - 6CAP C92 184 1.201 3.461 -1.133 - 6CAP C93 185 1.405 3.391 -1.009 - 6CAP O10 186 1.263 3.564 -0.928 - 6CAP C94 187 1.289 3.571 -0.797 - 6CAP O11 188 1.373 3.503 -0.734 - 6CAP H80 189 1.216 3.303 -0.831 - 6CAP H81 190 1.169 3.253 -0.995 - 6CAP H82 191 1.068 3.365 -0.916 - 6CAP H83 192 1.117 3.531 -1.123 - 6CAP H84 193 1.164 3.366 -1.173 - 6CAP H85 194 1.274 3.512 -1.197 - 6CAP H86 195 1.449 3.368 -0.912 - 6CAP H87 196 1.428 3.311 -1.079 - 6CAP H88 197 1.467 3.475 -1.043 - 4.33595 4.33595 4.33595 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 47600.0 - 197 - 1TET C1 1 1.778 1.936 0.569 - 1TET O1 2 1.755 1.861 0.470 - 1TET C2 3 1.668 2.026 0.614 - 1TET C3 4 1.684 2.109 0.725 - 1TET C4 5 1.568 2.181 0.766 - 1TET C5 6 1.446 2.176 0.698 - 1TET C6 7 1.327 2.253 0.748 - 1TET C7 8 1.327 2.390 0.758 - 1TET C8 9 1.214 2.457 0.807 - 1TET C9 10 1.107 2.388 0.853 - 1TET O2 11 0.986 2.446 0.893 - 1TET C10 12 0.973 2.583 0.906 - 1TET C11 13 1.111 2.247 0.845 - 1TET C12 14 1.217 2.182 0.784 - 1TET C13 15 1.435 2.486 0.707 - 1TET C14 16 1.486 2.475 0.580 - 1TET C15 17 1.592 2.555 0.538 - 1TET C16 18 1.637 2.658 0.620 - 1TET C17 19 1.581 2.678 0.749 - 1TET C18 20 1.483 2.586 0.791 - 1TET C19 21 1.628 2.787 0.841 - 1TET N1 22 1.616 2.914 0.769 - 1TET C20 23 1.784 2.775 0.876 - 1TET C21 24 1.438 2.105 0.578 - 1TET C22 25 1.546 2.026 0.537 - 1TET H1 26 1.775 2.108 0.785 - 1TET H2 27 1.576 2.242 0.857 - 1TET H3 28 1.208 2.565 0.804 - 1TET H4 29 0.969 2.631 0.808 - 1TET H5 30 1.055 2.621 0.968 - 1TET H6 31 0.878 2.597 0.957 - 1TET H7 32 1.021 2.195 0.876 - 1TET H8 33 1.214 2.076 0.758 - 1TET H9 34 1.444 2.395 0.520 - 1TET H10 35 1.641 2.546 0.441 - 1TET H11 36 1.718 2.711 0.570 - 1TET H12 37 1.446 2.585 0.893 - 1TET H13 38 1.573 2.781 0.935 - 1TET H14 39 1.662 2.917 0.679 - 1TET H15 40 1.813 2.676 0.912 - 1TET H16 41 1.805 2.847 0.954 - 1TET H17 42 1.845 2.809 0.792 - 1TET H18 43 1.352 2.112 0.513 - 1TET H19 44 1.536 1.976 0.441 - 2TET C23 45 1.523 3.012 0.793 - 2TET O3 46 1.439 2.991 0.878 - 2TET C24 47 1.518 3.126 0.696 - 2TET C25 48 1.611 3.140 0.586 - 2TET C26 49 1.602 3.248 0.500 - 2TET C27 50 1.502 3.349 0.517 - 2TET C28 51 1.496 3.463 0.424 - 2TET C29 52 1.477 3.441 0.285 - 2TET C30 53 1.458 3.556 0.204 - 2TET C31 54 1.458 3.690 0.251 - 2TET O4 55 1.428 3.792 0.168 - 2TET C32 56 1.358 3.899 0.224 - 2TET C33 57 1.490 3.702 0.387 - 2TET C34 58 1.506 3.593 0.473 - 2TET C35 59 1.455 3.313 0.219 - 2TET C36 60 1.363 3.218 0.275 - 2TET C37 61 1.332 3.099 0.206 - 2TET C38 62 1.389 3.076 0.080 - 2TET C39 63 1.482 3.172 0.022 - 2TET C40 64 1.516 3.281 0.099 - 2TET C41 65 1.545 3.154 -0.116 - 2TET N2 66 1.440 3.134 -0.216 - 2TET C42 67 1.636 3.027 -0.112 - 2TET C43 68 1.411 3.336 0.621 - 2TET C44 69 1.417 3.225 0.712 - 2TET H20 70 1.687 3.065 0.569 - 2TET H21 71 1.677 3.263 0.423 - 2TET H22 72 1.439 3.550 0.097 - 2TET H23 73 1.417 3.969 0.282 - 2TET H24 74 1.295 3.856 0.304 - 2TET H25 75 1.298 3.950 0.148 - 2TET H26 76 1.504 3.801 0.431 - 2TET H27 77 1.527 3.626 0.574 - 2TET H28 78 1.320 3.239 0.372 - 2TET H29 79 1.258 3.030 0.244 - 2TET H30 80 1.364 2.986 0.026 - 2TET H31 81 1.581 3.356 0.056 - 2TET H32 82 1.607 3.236 -0.150 - 2TET H33 83 1.429 3.035 -0.239 - 2TET H34 84 1.733 3.060 -0.071 - 2TET H35 85 1.656 2.984 -0.210 - 2TET H36 86 1.610 2.949 -0.041 - 2TET H37 87 1.332 3.407 0.639 - 2TET H38 88 1.350 3.217 0.797 - 3TET C45 89 1.384 3.237 -0.283 - 3TET O5 90 1.431 3.349 -0.268 - 3TET C46 91 1.280 3.212 -0.388 - 3TET C47 92 1.197 3.102 -0.378 - 3TET C48 93 1.089 3.085 -0.464 - 3TET C49 94 1.071 3.167 -0.573 - 3TET C50 95 0.964 3.153 -0.669 - 3TET C51 96 0.924 3.026 -0.726 - 3TET C52 97 0.804 3.014 -0.802 - 3TET C53 98 0.718 3.125 -0.822 - 3TET O6 99 0.606 3.101 -0.892 - 3TET C54 100 0.532 3.210 -0.949 - 3TET C55 101 0.764 3.253 -0.774 - 3TET C56 102 0.886 3.261 -0.700 - 3TET C57 103 1.015 2.908 -0.715 - 3TET C58 104 0.965 2.789 -0.664 - 3TET C59 105 1.042 2.674 -0.656 - 3TET C60 106 1.170 2.675 -0.708 - 3TET C61 107 1.234 2.794 -0.757 - 3TET C62 108 1.150 2.913 -0.762 - 3TET C63 109 1.380 2.796 -0.803 - 3TET N3 110 1.441 2.905 -0.725 - 3TET C64 111 1.394 2.822 -0.951 - 3TET C65 112 1.150 3.286 -0.587 - 3TET C66 113 1.253 3.307 -0.488 - 3TET H39 114 1.201 3.038 -0.290 - 3TET H40 115 1.021 3.005 -0.441 - 3TET H41 116 0.778 2.915 -0.839 - 3TET H42 117 0.594 3.279 -1.007 - 3TET H43 118 0.470 3.260 -0.875 - 3TET H44 119 0.463 3.167 -1.023 - 3TET H45 120 0.703 3.342 -0.791 - 3TET H46 121 0.908 3.356 -0.653 - 3TET H47 122 0.865 2.797 -0.624 - 3TET H48 123 1.003 2.588 -0.605 - 3TET H49 124 1.229 2.583 -0.712 - 3TET H50 125 1.182 3.009 -0.798 - 3TET H51 126 1.428 2.702 -0.774 - 3TET H52 127 1.463 2.983 -0.785 - 3TET H53 128 1.497 2.816 -0.985 - 3TET H54 129 1.355 2.922 -0.971 - 3TET H55 130 1.337 2.752 -1.013 - 3TET H56 131 1.149 3.346 -0.677 - 3TET H57 132 1.318 3.394 -0.495 - 4TET C67 133 1.526 2.893 -0.618 - 4TET O7 134 1.538 2.780 -0.572 - 4TET C68 135 1.608 3.004 -0.570 - 4TET C69 136 1.726 2.976 -0.501 - 4TET C70 137 1.800 3.084 -0.451 - 4TET C71 138 1.752 3.214 -0.448 - 4TET C72 139 1.827 3.324 -0.383 - 4TET C73 140 1.884 3.436 -0.449 - 4TET C74 141 1.958 3.532 -0.374 - 4TET C75 142 1.987 3.515 -0.233 - 4TET O8 143 2.051 3.605 -0.157 - 4TET C76 144 2.038 3.748 -0.190 - 4TET C77 145 1.925 3.406 -0.177 - 4TET C78 146 1.850 3.316 -0.249 - 4TET C79 147 1.862 3.456 -0.597 - 4TET C80 148 1.813 3.580 -0.634 - 4TET C81 149 1.791 3.612 -0.770 - 4TET C82 150 1.817 3.512 -0.863 - 4TET C83 151 1.866 3.387 -0.827 - 4TET C84 152 1.893 3.353 -0.694 - 4TET C85 153 1.885 3.279 -0.932 - 4TET N4 154 1.792 3.171 -0.910 - 4TET C86 155 2.031 3.233 -0.950 - 4TET C87 156 1.632 3.241 -0.515 - 4TET C88 157 1.560 3.140 -0.575 - 4TET H58 158 1.767 2.877 -0.486 - 4TET H59 159 1.893 3.072 -0.398 - 4TET H60 160 1.998 3.625 -0.416 - 4TET H61 161 1.938 3.773 -0.228 - 4TET H62 162 2.115 3.767 -0.265 - 4TET H63 163 2.048 3.819 -0.107 - 4TET H64 164 1.924 3.400 -0.069 - 4TET H65 165 1.808 3.234 -0.193 - 4TET H66 166 1.785 3.653 -0.559 - 4TET H67 167 1.766 3.713 -0.797 - 4TET H68 168 1.799 3.538 -0.967 - 4TET H69 169 1.923 3.253 -0.667 - 4TET H70 170 1.858 3.327 -1.026 - 4TET H71 171 1.804 3.116 -0.825 - 4TET H72 172 2.050 3.183 -1.045 - 4TET H73 173 2.052 3.164 -0.868 - 4TET H74 174 2.099 3.319 -0.932 - 4TET H75 175 1.588 3.340 -0.507 - 4TET H76 176 1.458 3.156 -0.605 - 5CAP C89 177 2.011 1.863 0.567 - 5CAP O9 178 1.900 1.932 0.636 - 5CAP H77 179 2.107 1.888 0.614 - 5CAP H78 180 2.025 1.894 0.462 - 5CAP H79 181 1.997 1.756 0.576 - 6CAP C90 182 1.397 3.264 -0.882 - 6CAP C91 183 1.472 3.294 -1.014 - 6CAP C92 184 1.456 3.445 -1.027 - 6CAP C93 185 1.409 3.221 -1.135 - 6CAP O10 186 1.613 3.272 -1.005 - 6CAP C94 187 1.664 3.166 -0.959 - 6CAP O11 188 1.602 3.056 -0.949 - 6CAP H80 189 1.381 3.157 -0.862 - 6CAP H81 190 1.294 3.301 -0.881 - 6CAP H82 191 1.456 3.308 -0.800 - 6CAP H83 192 1.493 3.489 -0.934 - 6CAP H84 193 1.351 3.473 -1.042 - 6CAP H85 194 1.515 3.486 -1.110 - 6CAP H86 195 1.456 3.246 -1.231 - 6CAP H87 196 1.419 3.113 -1.121 - 6CAP H88 197 1.305 3.251 -1.146 - 4.30961 4.30961 4.30961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 49000.0 - 197 - 1TET C1 1 1.488 2.924 0.506 - 1TET O1 2 1.576 2.837 0.495 - 1TET C2 3 1.349 2.881 0.513 - 1TET C3 4 1.245 2.974 0.509 - 1TET C4 5 1.109 2.938 0.524 - 1TET C5 6 1.082 2.803 0.544 - 1TET C6 7 0.948 2.752 0.568 - 1TET C7 8 0.892 2.651 0.483 - 1TET C8 9 0.771 2.590 0.521 - 1TET C9 10 0.694 2.641 0.626 - 1TET O2 11 0.572 2.596 0.669 - 1TET C10 12 0.506 2.489 0.603 - 1TET C11 13 0.750 2.744 0.706 - 1TET C12 14 0.875 2.800 0.675 - 1TET C13 15 0.955 2.603 0.356 - 1TET C14 16 0.976 2.467 0.330 - 1TET C15 17 1.029 2.424 0.207 - 1TET C16 18 1.062 2.515 0.107 - 1TET C17 19 1.041 2.651 0.126 - 1TET C18 20 0.987 2.694 0.252 - 1TET C19 21 1.085 2.743 0.012 - 1TET N1 22 1.219 2.791 0.044 - 1TET C20 23 0.998 2.873 0.005 - 1TET C21 24 1.187 2.705 0.545 - 1TET C22 25 1.315 2.745 0.526 - 1TET H1 26 1.266 3.080 0.503 - 1TET H2 27 1.033 3.014 0.519 - 1TET H3 28 0.734 2.509 0.459 - 1TET H4 29 0.573 2.407 0.575 - 1TET H5 30 0.460 2.523 0.509 - 1TET H6 31 0.430 2.447 0.669 - 1TET H7 32 0.688 2.775 0.790 - 1TET H8 33 0.918 2.881 0.735 - 1TET H9 34 0.956 2.390 0.404 - 1TET H10 35 1.050 2.320 0.186 - 1TET H11 36 1.105 2.477 0.014 - 1TET H12 37 0.956 2.795 0.274 - 1TET H13 38 1.082 2.691 -0.084 - 1TET H14 39 1.261 2.776 0.136 - 1TET H15 40 1.008 2.936 0.094 - 1TET H16 41 0.891 2.854 0.001 - 1TET H17 42 1.023 2.935 -0.081 - 1TET H18 43 1.166 2.600 0.564 - 1TET H19 44 1.392 2.668 0.520 - 2TET C23 45 1.314 2.823 -0.051 - 2TET O3 46 1.273 2.829 -0.167 - 2TET C24 47 1.452 2.857 -0.005 - 2TET C25 48 1.494 2.859 0.132 - 2TET C26 49 1.623 2.902 0.160 - 2TET C27 50 1.714 2.944 0.059 - 2TET C28 51 1.845 3.007 0.096 - 2TET C29 52 1.962 2.988 0.009 - 2TET C30 53 2.083 3.048 0.046 - 2TET C31 54 2.092 3.132 0.161 - 2TET O4 55 2.218 3.194 0.178 - 2TET C32 56 2.245 3.259 0.303 - 2TET C33 57 1.976 3.164 0.231 - 2TET C34 58 1.857 3.093 0.202 - 2TET C35 59 1.966 2.900 -0.113 - 2TET C36 60 2.025 2.949 -0.226 - 2TET C37 61 2.034 2.871 -0.343 - 2TET C38 62 1.992 2.738 -0.342 - 2TET C39 63 1.945 2.675 -0.224 - 2TET C40 64 1.926 2.762 -0.110 - 2TET C41 65 1.907 2.533 -0.220 - 2TET N2 66 1.763 2.516 -0.212 - 2TET C42 67 1.971 2.456 -0.100 - 2TET C43 68 1.671 2.940 -0.070 - 2TET C44 69 1.542 2.901 -0.104 - 2TET H20 70 1.428 2.836 0.213 - 2TET H21 71 1.643 2.909 0.266 - 2TET H22 72 2.164 3.029 -0.022 - 2TET H23 73 2.229 3.201 0.394 - 2TET H24 74 2.179 3.345 0.313 - 2TET H25 75 2.342 3.311 0.306 - 2TET H26 76 1.989 3.238 0.310 - 2TET H27 77 1.768 3.115 0.258 - 2TET H28 78 2.060 3.052 -0.222 - 2TET H29 79 2.072 2.916 -0.435 - 2TET H30 80 2.017 2.677 -0.428 - 2TET H31 81 1.883 2.722 -0.019 - 2TET H32 82 1.942 2.487 -0.312 - 2TET H33 83 1.700 2.591 -0.186 - 2TET H34 84 2.080 2.460 -0.109 - 2TET H35 85 1.941 2.352 -0.099 - 2TET H36 86 1.944 2.493 -0.002 - 2TET H37 87 1.738 2.969 -0.151 - 2TET H38 88 1.515 2.907 -0.209 - 3TET C45 89 1.705 2.403 -0.268 - 3TET O5 90 1.777 2.311 -0.314 - 3TET C46 91 1.565 2.381 -0.250 - 3TET C47 92 1.482 2.494 -0.220 - 3TET C48 93 1.342 2.479 -0.224 - 3TET C49 94 1.276 2.361 -0.252 - 3TET C50 95 1.123 2.364 -0.257 - 3TET C51 96 1.049 2.460 -0.330 - 3TET C52 97 0.907 2.448 -0.329 - 3TET C53 98 0.839 2.354 -0.247 - 3TET O6 99 0.706 2.344 -0.235 - 3TET C54 100 0.624 2.369 -0.349 - 3TET C55 101 0.914 2.271 -0.173 - 3TET C56 102 1.054 2.271 -0.176 - 3TET C57 103 1.109 2.565 -0.412 - 3TET C58 104 1.213 2.530 -0.500 - 3TET C59 105 1.262 2.621 -0.596 - 3TET C60 106 1.216 2.754 -0.590 - 3TET C61 107 1.128 2.799 -0.489 - 3TET C62 108 1.070 2.702 -0.403 - 3TET C63 109 1.097 2.948 -0.494 - 3TET N3 110 1.202 3.016 -0.426 - 3TET C64 111 0.965 2.991 -0.429 - 3TET C65 112 1.356 2.254 -0.291 - 3TET C66 113 1.500 2.265 -0.291 - 3TET H39 114 1.524 2.589 -0.190 - 3TET H40 115 1.286 2.571 -0.214 - 3TET H41 116 0.852 2.516 -0.394 - 3TET H42 117 0.538 2.303 -0.351 - 3TET H43 118 0.683 2.348 -0.439 - 3TET H44 119 0.589 2.471 -0.368 - 3TET H45 120 0.864 2.203 -0.106 - 3TET H46 121 1.111 2.201 -0.116 - 3TET H47 122 1.247 2.427 -0.510 - 3TET H48 123 1.339 2.594 -0.668 - 3TET H49 124 1.262 2.825 -0.659 - 3TET H50 125 1.007 2.737 -0.322 - 3TET H51 126 1.087 2.971 -0.600 - 3TET H52 127 1.235 2.965 -0.345 - 3TET H53 128 0.969 2.969 -0.322 - 3TET H54 129 0.883 2.939 -0.481 - 3TET H55 130 0.940 3.097 -0.441 - 3TET H56 131 1.295 2.169 -0.319 - 3TET H57 132 1.550 2.175 -0.325 - 4TET C67 133 1.287 3.107 -0.488 - 4TET O7 134 1.258 3.150 -0.601 - 4TET C68 135 1.398 3.175 -0.419 - 4TET C69 136 1.478 3.264 -0.492 - 4TET C70 137 1.593 3.329 -0.431 - 4TET C71 138 1.621 3.317 -0.293 - 4TET C72 139 1.733 3.387 -0.225 - 4TET C73 140 1.777 3.518 -0.259 - 4TET C74 141 1.887 3.573 -0.186 - 4TET C75 142 1.944 3.506 -0.080 - 4TET O8 143 2.050 3.570 -0.016 - 4TET C76 144 2.140 3.504 0.069 - 4TET C77 145 1.902 3.377 -0.051 - 4TET C78 146 1.794 3.318 -0.124 - 4TET C79 147 1.719 3.601 -0.363 - 4TET C80 148 1.584 3.632 -0.368 - 4TET C81 149 1.529 3.703 -0.473 - 4TET C82 150 1.615 3.749 -0.569 - 4TET C83 151 1.749 3.728 -0.567 - 4TET C84 152 1.805 3.655 -0.457 - 4TET C85 153 1.835 3.782 -0.679 - 4TET N4 154 1.808 3.917 -0.719 - 4TET C86 155 1.807 3.700 -0.808 - 4TET C87 156 1.530 3.233 -0.221 - 4TET C88 157 1.422 3.162 -0.281 - 4TET H58 158 1.455 3.276 -0.597 - 4TET H59 159 1.651 3.391 -0.500 - 4TET H60 160 1.927 3.672 -0.206 - 4TET H61 161 2.162 3.411 0.014 - 4TET H62 162 2.076 3.485 0.155 - 4TET H63 163 2.231 3.554 0.100 - 4TET H64 164 1.950 3.329 0.034 - 4TET H65 165 1.774 3.215 -0.095 - 4TET H66 166 1.520 3.588 -0.291 - 4TET H67 167 1.424 3.706 -0.498 - 4TET H68 168 1.575 3.796 -0.658 - 4TET H69 169 1.912 3.637 -0.447 - 4TET H70 170 1.939 3.766 -0.650 - 4TET H71 171 1.736 3.935 -0.791 - 4TET H72 172 1.809 3.593 -0.782 - 4TET H73 173 1.880 3.718 -0.886 - 4TET H74 174 1.709 3.720 -0.853 - 4TET H75 175 1.555 3.228 -0.115 - 4TET H76 176 1.359 3.104 -0.215 - 5CAP C89 177 1.651 3.104 0.518 - 5CAP O9 178 1.514 3.060 0.490 - 5CAP H77 179 1.665 3.208 0.488 - 5CAP H78 180 1.716 3.038 0.459 - 5CAP H79 181 1.686 3.089 0.620 - 6CAP C90 182 1.838 4.299 -0.527 - 6CAP C91 183 1.862 4.273 -0.678 - 6CAP C92 184 2.006 4.300 -0.725 - 6CAP C93 185 1.772 4.360 -0.759 - 6CAP O10 186 1.816 4.144 -0.724 - 6CAP C94 187 1.847 4.035 -0.655 - 6CAP O11 188 1.936 4.020 -0.572 - 6CAP H80 189 1.877 4.397 -0.497 - 6CAP H81 190 1.898 4.236 -0.461 - 6CAP H82 191 1.731 4.296 -0.503 - 6CAP H83 192 2.021 4.307 -0.833 - 6CAP H84 193 2.077 4.223 -0.695 - 6CAP H85 194 2.039 4.397 -0.686 - 6CAP H86 195 1.810 4.369 -0.862 - 6CAP H87 196 1.671 4.320 -0.761 - 6CAP H88 197 1.768 4.462 -0.722 - 4.33391 4.33391 4.33391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50400.0 - 197 - 1TET C1 1 1.202 1.847 0.096 - 1TET O1 2 1.132 1.838 -0.008 - 1TET C2 3 1.195 1.974 0.172 - 1TET C3 4 1.289 2.006 0.279 - 1TET C4 5 1.267 2.120 0.361 - 1TET C5 6 1.162 2.210 0.332 - 1TET C6 7 1.141 2.332 0.413 - 1TET C7 8 1.246 2.421 0.439 - 1TET C8 9 1.239 2.518 0.541 - 1TET C9 10 1.115 2.541 0.605 - 1TET O2 11 1.111 2.640 0.697 - 1TET C10 12 0.998 2.648 0.780 - 1TET C11 13 1.008 2.453 0.573 - 1TET C12 14 1.022 2.351 0.479 - 1TET C13 15 1.368 2.425 0.360 - 1TET C14 16 1.364 2.455 0.223 - 1TET C15 17 1.482 2.469 0.150 - 1TET C16 18 1.606 2.457 0.213 - 1TET C17 19 1.614 2.423 0.350 - 1TET C18 20 1.492 2.426 0.426 - 1TET C19 21 1.743 2.412 0.432 - 1TET N1 22 1.792 2.546 0.447 - 1TET C20 23 1.843 2.319 0.364 - 1TET C21 24 1.068 2.181 0.234 - 1TET C22 25 1.087 2.066 0.151 - 1TET H1 26 1.373 1.945 0.307 - 1TET H2 27 1.332 2.155 0.442 - 1TET H3 28 1.315 2.593 0.556 - 1TET H4 29 0.997 2.562 0.847 - 1TET H5 30 0.902 2.657 0.728 - 1TET H6 31 1.013 2.733 0.847 - 1TET H7 32 0.909 2.471 0.615 - 1TET H8 33 0.941 2.284 0.453 - 1TET H9 34 1.265 2.459 0.179 - 1TET H10 35 1.486 2.487 0.044 - 1TET H11 36 1.693 2.472 0.150 - 1TET H12 37 1.493 2.418 0.534 - 1TET H13 38 1.723 2.367 0.530 - 1TET H14 39 1.782 2.606 0.366 - 1TET H15 40 1.935 2.311 0.422 - 1TET H16 41 1.874 2.361 0.269 - 1TET H17 42 1.797 2.222 0.340 - 1TET H18 43 0.991 2.255 0.212 - 1TET H19 44 1.013 2.051 0.073 - 2TET C23 45 1.841 2.601 0.564 - 2TET O3 46 1.846 2.534 0.664 - 2TET C24 47 1.892 2.740 0.568 - 2TET C25 48 1.932 2.799 0.447 - 2TET C26 49 1.983 2.928 0.440 - 2TET C27 50 2.009 3.000 0.551 - 2TET C28 51 2.038 3.143 0.548 - 2TET C29 52 1.956 3.232 0.480 - 2TET C30 53 1.995 3.363 0.470 - 2TET C31 54 2.111 3.413 0.532 - 2TET O4 55 2.152 3.545 0.524 - 2TET C32 56 2.070 3.635 0.445 - 2TET C33 57 2.184 3.321 0.610 - 2TET C34 58 2.144 3.192 0.620 - 2TET C35 59 1.830 3.201 0.412 - 2TET C36 60 1.719 3.162 0.483 - 2TET C37 61 1.604 3.131 0.407 - 2TET C38 62 1.607 3.130 0.268 - 2TET C39 63 1.727 3.159 0.191 - 2TET C40 64 1.839 3.200 0.270 - 2TET C41 65 1.736 3.162 0.039 - 2TET N2 66 1.602 3.205 -0.010 - 2TET C42 67 1.773 3.025 -0.017 - 2TET C43 68 1.988 2.938 0.677 - 2TET C44 69 1.923 2.812 0.686 - 2TET H20 70 1.924 2.749 0.351 - 2TET H21 71 2.009 2.974 0.345 - 2TET H22 72 1.929 3.428 0.413 - 2TET H23 73 2.085 3.612 0.338 - 2TET H24 74 2.111 3.734 0.464 - 2TET H25 75 1.966 3.633 0.480 - 2TET H26 76 2.273 3.352 0.663 - 2TET H27 77 2.201 3.124 0.682 - 2TET H28 78 1.722 3.160 0.592 - 2TET H29 79 1.516 3.103 0.464 - 2TET H30 80 1.518 3.111 0.209 - 2TET H31 81 1.938 3.220 0.233 - 2TET H32 82 1.817 3.229 0.009 - 2TET H33 83 1.530 3.133 -0.003 - 2TET H34 84 1.717 2.948 0.037 - 2TET H35 85 1.879 3.004 0.000 - 2TET H36 86 1.753 3.027 -0.125 - 2TET H37 87 2.006 2.996 0.767 - 2TET H38 88 1.900 2.771 0.784 - 3TET C45 89 1.564 3.324 -0.072 - 3TET O5 90 1.655 3.406 -0.091 - 3TET C46 91 1.424 3.334 -0.111 - 3TET C47 92 1.322 3.242 -0.070 - 3TET C48 93 1.188 3.265 -0.111 - 3TET C49 94 1.155 3.379 -0.189 - 3TET C50 95 1.013 3.405 -0.237 - 3TET C51 96 0.930 3.306 -0.290 - 3TET C52 97 0.802 3.340 -0.332 - 3TET C53 98 0.757 3.477 -0.327 - 3TET O6 99 0.635 3.520 -0.366 - 3TET C54 100 0.551 3.428 -0.442 - 3TET C55 101 0.840 3.574 -0.271 - 3TET C56 102 0.972 3.537 -0.230 - 3TET C57 103 0.971 3.158 -0.304 - 3TET C58 104 0.888 3.062 -0.248 - 3TET C59 105 0.926 2.930 -0.273 - 3TET C60 106 1.040 2.894 -0.345 - 3TET C61 107 1.125 2.994 -0.404 - 3TET C62 108 1.087 3.126 -0.381 - 3TET C63 109 1.243 2.943 -0.490 - 3TET N3 110 1.343 3.049 -0.508 - 3TET C64 111 1.181 2.891 -0.619 - 3TET C65 112 1.255 3.474 -0.221 - 3TET C66 113 1.383 3.446 -0.184 - 3TET H39 114 1.334 3.157 -0.006 - 3TET H40 115 1.105 3.200 -0.084 - 3TET H41 116 0.736 3.270 -0.383 - 3TET H42 117 0.608 3.388 -0.527 - 3TET H43 118 0.461 3.479 -0.479 - 3TET H44 119 0.520 3.346 -0.378 - 3TET H45 120 0.816 3.680 -0.277 - 3TET H46 121 1.025 3.615 -0.178 - 3TET H47 122 0.797 3.095 -0.200 - 3TET H48 123 0.860 2.853 -0.236 - 3TET H49 124 1.064 2.789 -0.357 - 3TET H50 125 1.147 3.210 -0.415 - 3TET H51 126 1.291 2.859 -0.440 - 3TET H52 127 1.348 3.092 -0.601 - 3TET H53 128 1.110 2.810 -0.603 - 3TET H54 129 1.262 2.849 -0.679 - 3TET H55 130 1.136 2.974 -0.675 - 3TET H56 131 1.238 3.564 -0.281 - 3TET H57 132 1.459 3.517 -0.216 - 4TET C67 133 1.435 3.085 -0.415 - 4TET O7 134 1.443 3.022 -0.305 - 4TET C68 135 1.518 3.200 -0.449 - 4TET C69 136 1.644 3.212 -0.402 - 4TET C70 137 1.719 3.328 -0.426 - 4TET C71 138 1.661 3.436 -0.488 - 4TET C72 139 1.738 3.555 -0.505 - 4TET C73 140 1.751 3.619 -0.632 - 4TET C74 141 1.804 3.746 -0.635 - 4TET C75 142 1.845 3.815 -0.521 - 4TET O8 143 1.908 3.937 -0.546 - 4TET C76 144 1.974 3.997 -0.434 - 4TET C77 145 1.832 3.752 -0.393 - 4TET C78 146 1.772 3.624 -0.390 - 4TET C79 147 1.696 3.569 -0.756 - 4TET C80 148 1.614 3.643 -0.841 - 4TET C81 149 1.571 3.594 -0.968 - 4TET C82 150 1.590 3.456 -0.993 - 4TET C83 151 1.672 3.378 -0.905 - 4TET C84 152 1.730 3.435 -0.790 - 4TET C85 153 1.689 3.231 -0.942 - 4TET N4 154 1.592 3.163 -0.853 - 4TET C86 155 1.828 3.179 -0.922 - 4TET C87 156 1.530 3.419 -0.543 - 4TET C88 157 1.461 3.299 -0.526 - 4TET H58 158 1.688 3.129 -0.348 - 4TET H59 159 1.822 3.343 -0.396 - 4TET H60 160 1.812 3.800 -0.729 - 4TET H61 161 2.008 4.097 -0.460 - 4TET H62 162 2.055 3.936 -0.392 - 4TET H63 163 1.908 4.009 -0.347 - 4TET H64 164 1.857 3.799 -0.298 - 4TET H65 165 1.762 3.587 -0.289 - 4TET H66 166 1.583 3.744 -0.816 - 4TET H67 167 1.513 3.654 -1.038 - 4TET H68 168 1.550 3.410 -1.081 - 4TET H69 169 1.802 3.379 -0.731 - 4TET H70 170 1.666 3.223 -1.049 - 4TET H71 171 1.615 3.166 -0.753 - 4TET H72 172 1.853 3.175 -0.816 - 4TET H73 173 1.892 3.245 -0.982 - 4TET H74 174 1.838 3.077 -0.962 - 4TET H75 175 1.470 3.500 -0.584 - 4TET H76 176 1.362 3.296 -0.571 - 5CAP C89 177 1.311 1.637 0.070 - 5CAP O9 178 1.269 1.744 0.152 - 5CAP H77 179 1.391 1.676 0.007 - 5CAP H78 180 1.234 1.590 0.007 - 5CAP H79 181 1.352 1.557 0.133 - 6CAP C90 182 1.197 3.250 -0.938 - 6CAP C91 183 1.275 3.168 -1.038 - 6CAP C92 184 1.260 3.237 -1.181 - 6CAP C93 185 1.227 3.021 -1.046 - 6CAP O10 186 1.410 3.180 -1.000 - 6CAP C94 187 1.457 3.151 -0.875 - 6CAP O11 188 1.393 3.117 -0.780 - 6CAP H80 189 1.250 3.334 -0.893 - 6CAP H81 190 1.159 3.181 -0.861 - 6CAP H82 191 1.107 3.285 -0.990 - 6CAP H83 192 1.297 3.339 -1.170 - 6CAP H84 193 1.158 3.223 -1.219 - 6CAP H85 194 1.327 3.187 -1.252 - 6CAP H86 195 1.309 2.949 -1.048 - 6CAP H87 196 1.154 3.000 -0.968 - 6CAP H88 197 1.172 3.003 -1.139 - 4.31969 4.31969 4.31969 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 51000.0 - 197 - 1TET C1 1 0.790 2.128 0.526 - 1TET O1 2 0.671 2.151 0.535 - 1TET C2 3 0.881 2.183 0.634 - 1TET C3 4 1.022 2.170 0.626 - 1TET C4 5 1.110 2.228 0.716 - 1TET C5 6 1.060 2.312 0.815 - 1TET C6 7 1.152 2.375 0.920 - 1TET C7 8 1.281 2.429 0.887 - 1TET C8 9 1.367 2.463 0.996 - 1TET C9 10 1.319 2.457 1.128 - 1TET O2 11 1.416 2.499 1.216 - 1TET C10 12 1.371 2.531 1.354 - 1TET C11 13 1.192 2.411 1.153 - 1TET C12 14 1.105 2.376 1.052 - 1TET C13 15 1.330 2.453 0.751 - 1TET C14 16 1.249 2.518 0.658 - 1TET C15 17 1.294 2.557 0.530 - 1TET C16 18 1.421 2.505 0.494 - 1TET C17 19 1.503 2.431 0.583 - 1TET C18 20 1.454 2.401 0.709 - 1TET C19 21 1.632 2.380 0.532 - 1TET N1 22 1.719 2.495 0.482 - 1TET C20 23 1.624 2.286 0.410 - 1TET C21 24 0.922 2.322 0.832 - 1TET C22 25 0.835 2.264 0.740 - 1TET H1 26 1.061 2.114 0.541 - 1TET H2 27 1.217 2.209 0.702 - 1TET H3 28 1.467 2.498 0.971 - 1TET H4 29 1.320 2.444 1.396 - 1TET H5 30 1.294 2.606 1.335 - 1TET H6 31 1.444 2.578 1.422 - 1TET H7 32 1.150 2.411 1.252 - 1TET H8 33 1.007 2.335 1.072 - 1TET H9 34 1.153 2.562 0.689 - 1TET H10 35 1.226 2.611 0.466 - 1TET H11 36 1.460 2.517 0.393 - 1TET H12 37 1.524 2.350 0.773 - 1TET H13 38 1.677 2.324 0.614 - 1TET H14 39 1.693 2.534 0.392 - 1TET H15 40 1.588 2.329 0.316 - 1TET H16 41 1.559 2.201 0.435 - 1TET H17 42 1.726 2.250 0.395 - 1TET H18 43 0.869 2.376 0.909 - 1TET H19 44 0.729 2.280 0.752 - 2TET C23 45 1.812 2.562 0.559 - 2TET O3 46 1.847 2.509 0.666 - 2TET C24 47 1.876 2.684 0.504 - 2TET C25 48 1.867 2.714 0.370 - 2TET C26 49 1.925 2.837 0.320 - 2TET C27 50 1.993 2.923 0.409 - 2TET C28 51 2.056 3.048 0.369 - 2TET C29 52 1.987 3.145 0.284 - 2TET C30 53 2.057 3.259 0.249 - 2TET C31 54 2.180 3.295 0.302 - 2TET O4 55 2.232 3.417 0.256 - 2TET C32 56 2.324 3.483 0.338 - 2TET C33 57 2.243 3.208 0.396 - 2TET C34 58 2.189 3.081 0.423 - 2TET C35 59 1.854 3.127 0.235 - 2TET C36 60 1.744 3.125 0.319 - 2TET C37 61 1.614 3.098 0.271 - 2TET C38 62 1.599 3.076 0.133 - 2TET C39 63 1.712 3.072 0.044 - 2TET C40 64 1.837 3.098 0.093 - 2TET C41 65 1.697 3.068 -0.109 - 2TET N2 66 1.559 3.070 -0.153 - 2TET C42 67 1.763 2.942 -0.175 - 2TET C43 68 2.002 2.889 0.540 - 2TET C44 69 1.946 2.766 0.591 - 2TET H20 70 1.810 2.665 0.293 - 2TET H21 71 1.919 2.856 0.213 - 2TET H22 72 1.998 3.327 0.189 - 2TET H23 73 2.345 3.583 0.303 - 2TET H24 74 2.414 3.420 0.336 - 2TET H25 75 2.290 3.500 0.441 - 2TET H26 76 2.336 3.243 0.438 - 2TET H27 77 2.252 3.015 0.482 - 2TET H28 78 1.757 3.148 0.425 - 2TET H29 79 1.522 3.110 0.327 - 2TET H30 80 1.498 3.063 0.099 - 2TET H31 81 1.918 3.095 0.021 - 2TET H32 82 1.756 3.150 -0.152 - 2TET H33 83 1.524 2.998 -0.215 - 2TET H34 84 1.735 2.848 -0.127 - 2TET H35 85 1.868 2.960 -0.149 - 2TET H36 86 1.742 2.943 -0.282 - 2TET H37 87 2.058 2.948 0.612 - 2TET H38 88 1.948 2.734 0.695 - 3TET C45 89 1.492 3.194 -0.172 - 3TET O5 90 1.542 3.292 -0.124 - 3TET C46 91 1.371 3.193 -0.259 - 3TET C47 92 1.306 3.076 -0.288 - 3TET C48 93 1.186 3.074 -0.359 - 3TET C49 94 1.125 3.188 -0.409 - 3TET C50 95 0.992 3.181 -0.465 - 3TET C51 96 0.942 3.081 -0.554 - 3TET C52 97 0.808 3.075 -0.585 - 3TET C53 98 0.724 3.179 -0.551 - 3TET O6 99 0.595 3.189 -0.592 - 3TET C54 100 0.540 3.095 -0.682 - 3TET C55 101 0.769 3.280 -0.467 - 3TET C56 102 0.904 3.279 -0.435 - 3TET C57 103 1.023 2.985 -0.612 - 3TET C58 104 0.984 2.844 -0.612 - 3TET C59 105 1.061 2.747 -0.674 - 3TET C60 106 1.180 2.782 -0.741 - 3TET C61 107 1.225 2.916 -0.737 - 3TET C62 108 1.143 3.013 -0.682 - 3TET C63 109 1.353 2.956 -0.802 - 3TET N3 110 1.405 3.082 -0.756 - 3TET C64 111 1.332 2.982 -0.948 - 3TET C65 112 1.200 3.309 -0.394 - 3TET C66 113 1.323 3.310 -0.320 - 3TET H39 114 1.335 2.980 -0.248 - 3TET H40 115 1.132 2.979 -0.366 - 3TET H41 116 0.770 3.006 -0.659 - 3TET H42 117 0.533 3.000 -0.629 - 3TET H43 118 0.600 3.078 -0.771 - 3TET H44 119 0.440 3.122 -0.718 - 3TET H45 120 0.703 3.362 -0.440 - 3TET H46 121 0.941 3.352 -0.364 - 3TET H47 122 0.892 2.815 -0.564 - 3TET H48 123 1.024 2.645 -0.679 - 3TET H49 124 1.228 2.707 -0.803 - 3TET H50 125 1.173 3.118 -0.675 - 3TET H51 126 1.426 2.875 -0.784 - 3TET H52 127 1.391 3.163 -0.817 - 3TET H53 128 1.420 3.028 -0.995 - 3TET H54 129 1.241 3.037 -0.976 - 3TET H55 130 1.316 2.887 -1.000 - 3TET H56 131 1.163 3.401 -0.437 - 3TET H57 132 1.384 3.397 -0.302 - 4TET C67 133 1.482 3.093 -0.644 - 4TET O7 134 1.521 2.995 -0.585 - 4TET C68 135 1.535 3.226 -0.593 - 4TET C69 136 1.646 3.235 -0.503 - 4TET C70 137 1.685 3.362 -0.447 - 4TET C71 138 1.624 3.479 -0.477 - 4TET C72 139 1.662 3.604 -0.419 - 4TET C73 140 1.709 3.721 -0.492 - 4TET C74 141 1.750 3.827 -0.413 - 4TET C75 142 1.746 3.835 -0.275 - 4TET O8 143 1.792 3.948 -0.214 - 4TET C76 144 1.754 3.970 -0.080 - 4TET C77 145 1.697 3.726 -0.206 - 4TET C78 146 1.664 3.603 -0.277 - 4TET C79 147 1.702 3.740 -0.635 - 4TET C80 148 1.668 3.864 -0.694 - 4TET C81 149 1.658 3.886 -0.834 - 4TET C82 150 1.683 3.775 -0.915 - 4TET C83 151 1.722 3.646 -0.866 - 4TET C84 152 1.730 3.630 -0.723 - 4TET C85 153 1.744 3.526 -0.951 - 4TET N4 154 1.642 3.432 -0.923 - 4TET C86 155 1.878 3.473 -0.933 - 4TET C87 156 1.520 3.468 -0.574 - 4TET C88 157 1.478 3.350 -0.620 - 4TET H58 158 1.687 3.140 -0.470 - 4TET H59 159 1.775 3.356 -0.387 - 4TET H60 160 1.790 3.909 -0.471 - 4TET H61 161 1.803 4.063 -0.056 - 4TET H62 162 1.789 3.888 -0.016 - 4TET H63 163 1.648 3.983 -0.056 - 4TET H64 164 1.687 3.722 -0.098 - 4TET H65 165 1.620 3.521 -0.223 - 4TET H66 166 1.658 3.952 -0.631 - 4TET H67 167 1.629 3.978 -0.884 - 4TET H68 168 1.672 3.785 -1.022 - 4TET H69 169 1.756 3.530 -0.689 - 4TET H70 170 1.729 3.564 -1.052 - 4TET H71 171 1.618 3.413 -0.825 - 4TET H72 172 1.889 3.442 -0.829 - 4TET H73 173 1.953 3.548 -0.959 - 4TET H74 174 1.898 3.389 -0.999 - 4TET H75 175 1.483 3.566 -0.605 - 4TET H76 176 1.393 3.343 -0.689 - 5CAP C89 177 0.767 2.041 0.307 - 5CAP O9 178 0.855 2.070 0.419 - 5CAP H77 179 0.807 1.980 0.226 - 5CAP H78 180 0.728 2.130 0.257 - 5CAP H79 181 0.681 1.983 0.339 - 6CAP C90 182 1.362 3.313 -1.225 - 6CAP C91 183 1.513 3.314 -1.249 - 6CAP C92 184 1.531 3.387 -1.384 - 6CAP C93 185 1.563 3.174 -1.249 - 6CAP O10 186 1.586 3.386 -1.148 - 6CAP C94 187 1.568 3.358 -1.015 - 6CAP O11 188 1.488 3.281 -0.966 - 6CAP H80 189 1.309 3.283 -1.316 - 6CAP H81 190 1.333 3.415 -1.197 - 6CAP H82 191 1.337 3.238 -1.150 - 6CAP H83 192 1.461 3.353 -1.462 - 6CAP H84 193 1.631 3.382 -1.426 - 6CAP H85 194 1.511 3.493 -1.364 - 6CAP H86 195 1.542 3.118 -1.341 - 6CAP H87 196 1.672 3.173 -1.262 - 6CAP H88 197 1.538 3.112 -1.162 - 4.31545 4.31545 4.31545 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 51600.0 - 197 - 1TET C1 1 1.155 2.686 0.192 - 1TET O1 2 1.042 2.725 0.156 - 1TET C2 3 1.170 2.602 0.313 - 1TET C3 4 1.293 2.588 0.376 - 1TET C4 5 1.312 2.499 0.485 - 1TET C5 6 1.198 2.443 0.544 - 1TET C6 7 1.209 2.355 0.661 - 1TET C7 8 1.128 2.368 0.774 - 1TET C8 9 1.150 2.260 0.872 - 1TET C9 10 1.238 2.156 0.854 - 1TET O2 11 1.260 2.052 0.939 - 1TET C10 12 1.158 2.018 1.036 - 1TET C11 13 1.314 2.157 0.734 - 1TET C12 14 1.291 2.249 0.636 - 1TET C13 15 1.047 2.489 0.803 - 1TET C14 16 0.918 2.477 0.849 - 1TET C15 17 0.837 2.592 0.873 - 1TET C16 18 0.895 2.716 0.861 - 1TET C17 19 1.021 2.740 0.817 - 1TET C18 20 1.095 2.624 0.779 - 1TET C19 21 1.077 2.877 0.794 - 1TET N1 22 1.206 2.880 0.729 - 1TET C20 23 1.084 2.960 0.922 - 1TET C21 24 1.076 2.449 0.474 - 1TET C22 25 1.060 2.532 0.366 - 1TET H1 26 1.379 2.635 0.331 - 1TET H2 27 1.411 2.488 0.527 - 1TET H3 28 1.094 2.266 0.964 - 1TET H4 29 1.070 1.983 0.981 - 1TET H5 30 1.141 2.107 1.097 - 1TET H6 31 1.187 1.932 1.096 - 1TET H7 32 1.393 2.083 0.716 - 1TET H8 33 1.343 2.249 0.541 - 1TET H9 34 0.871 2.381 0.867 - 1TET H10 35 0.735 2.576 0.910 - 1TET H11 36 0.840 2.804 0.892 - 1TET H12 37 1.195 2.627 0.737 - 1TET H13 38 1.002 2.930 0.733 - 1TET H14 39 1.284 2.835 0.775 - 1TET H15 40 1.166 2.924 0.984 - 1TET H16 41 0.993 2.959 0.984 - 1TET H17 42 1.109 3.063 0.892 - 1TET H18 43 0.990 2.386 0.497 - 1TET H19 44 0.966 2.537 0.311 - 2TET C23 45 1.223 2.901 0.593 - 2TET O3 46 1.126 2.926 0.526 - 2TET C24 47 1.360 2.884 0.535 - 2TET C25 48 1.380 2.916 0.398 - 2TET C26 49 1.505 2.884 0.344 - 2TET C27 50 1.608 2.811 0.413 - 2TET C28 51 1.717 2.746 0.340 - 2TET C29 52 1.802 2.818 0.253 - 2TET C30 53 1.899 2.742 0.181 - 2TET C31 54 1.911 2.607 0.199 - 2TET O4 55 2.009 2.533 0.131 - 2TET C32 56 2.009 2.547 -0.011 - 2TET C33 57 1.826 2.541 0.287 - 2TET C34 58 1.731 2.612 0.357 - 2TET C35 59 1.800 2.968 0.238 - 2TET C36 60 1.790 3.066 0.342 - 2TET C37 61 1.781 3.204 0.319 - 2TET C38 62 1.815 3.247 0.188 - 2TET C39 63 1.841 3.155 0.084 - 2TET C40 64 1.825 3.019 0.114 - 2TET C41 65 1.856 3.206 -0.062 - 2TET N2 66 1.730 3.179 -0.122 - 2TET C42 67 1.967 3.133 -0.137 - 2TET C43 68 1.578 2.770 0.545 - 2TET C44 69 1.460 2.811 0.606 - 2TET H20 70 1.292 2.946 0.343 - 2TET H21 71 1.517 2.893 0.236 - 2TET H22 72 1.970 2.798 0.121 - 2TET H23 73 1.909 2.542 -0.056 - 2TET H24 74 2.065 2.469 -0.061 - 2TET H25 75 2.058 2.642 -0.037 - 2TET H26 76 1.836 2.434 0.300 - 2TET H27 77 1.654 2.562 0.416 - 2TET H28 78 1.778 3.033 0.445 - 2TET H29 79 1.765 3.275 0.399 - 2TET H30 80 1.824 3.353 0.165 - 2TET H31 81 1.840 2.945 0.035 - 2TET H32 82 1.875 3.315 -0.060 - 2TET H33 83 1.713 3.084 -0.155 - 2TET H34 84 1.967 3.024 -0.128 - 2TET H35 85 2.058 3.164 -0.084 - 2TET H36 86 1.975 3.165 -0.241 - 2TET H37 87 1.654 2.712 0.597 - 2TET H38 88 1.451 2.782 0.710 - 3TET C45 89 1.638 3.278 -0.152 - 3TET O5 90 1.660 3.391 -0.108 - 3TET C46 91 1.517 3.232 -0.230 - 3TET C47 92 1.428 3.321 -0.289 - 3TET C48 93 1.314 3.281 -0.358 - 3TET C49 94 1.280 3.142 -0.373 - 3TET C50 95 1.152 3.096 -0.435 - 3TET C51 96 1.135 2.974 -0.507 - 3TET C52 97 1.005 2.945 -0.535 - 3TET C53 98 0.897 3.023 -0.505 - 3TET O6 99 0.780 2.973 -0.545 - 3TET C54 100 0.668 3.001 -0.464 - 3TET C55 101 0.910 3.144 -0.440 - 3TET C56 102 1.041 3.175 -0.402 - 3TET C57 103 1.244 2.895 -0.553 - 3TET C58 104 1.235 2.754 -0.536 - 3TET C59 105 1.334 2.671 -0.588 - 3TET C60 106 1.443 2.730 -0.657 - 3TET C61 107 1.461 2.870 -0.664 - 3TET C62 108 1.356 2.949 -0.622 - 3TET C63 109 1.594 2.911 -0.722 - 3TET N3 110 1.638 3.046 -0.673 - 3TET C64 111 1.576 2.914 -0.873 - 3TET C65 112 1.375 3.049 -0.313 - 3TET C66 113 1.486 3.094 -0.245 - 3TET H39 114 1.444 3.428 -0.281 - 3TET H40 115 1.246 3.354 -0.399 - 3TET H41 116 0.975 2.857 -0.592 - 3TET H42 117 0.689 2.998 -0.357 - 3TET H43 118 0.591 2.924 -0.475 - 3TET H44 119 0.618 3.092 -0.500 - 3TET H45 120 0.824 3.204 -0.413 - 3TET H46 121 1.052 3.260 -0.336 - 3TET H47 122 1.147 2.704 -0.498 - 3TET H48 123 1.319 2.564 -0.588 - 3TET H49 124 1.513 2.660 -0.699 - 3TET H50 125 1.369 3.057 -0.629 - 3TET H51 126 1.668 2.836 -0.694 - 3TET H52 127 1.592 3.130 -0.711 - 3TET H53 128 1.502 2.988 -0.902 - 3TET H54 129 1.548 2.821 -0.925 - 3TET H55 130 1.671 2.943 -0.918 - 3TET H56 131 1.358 2.941 -0.319 - 3TET H57 132 1.540 3.026 -0.180 - 4TET C67 133 1.745 3.072 -0.593 - 4TET O7 134 1.808 2.977 -0.551 - 4TET C68 135 1.774 3.211 -0.555 - 4TET C69 136 1.905 3.248 -0.518 - 4TET C70 137 1.939 3.373 -0.473 - 4TET C71 138 1.839 3.467 -0.456 - 4TET C72 139 1.873 3.602 -0.418 - 4TET C73 140 1.817 3.719 -0.476 - 4TET C74 141 1.852 3.843 -0.416 - 4TET C75 142 1.942 3.861 -0.314 - 4TET O8 143 1.988 3.979 -0.264 - 4TET C76 144 1.923 4.103 -0.301 - 4TET C77 145 2.003 3.747 -0.260 - 4TET C78 146 1.969 3.623 -0.313 - 4TET C79 147 1.736 3.720 -0.595 - 4TET C80 148 1.617 3.793 -0.599 - 4TET C81 149 1.533 3.801 -0.710 - 4TET C82 150 1.569 3.731 -0.828 - 4TET C83 151 1.682 3.649 -0.826 - 4TET C84 152 1.762 3.646 -0.709 - 4TET C85 153 1.709 3.567 -0.947 - 4TET N4 154 1.703 3.435 -0.905 - 4TET C86 155 1.850 3.588 -1.010 - 4TET C87 156 1.704 3.436 -0.488 - 4TET C88 157 1.674 3.308 -0.528 - 4TET H58 158 1.978 3.167 -0.523 - 4TET H59 159 2.042 3.396 -0.446 - 4TET H60 160 1.806 3.928 -0.465 - 4TET H61 161 1.817 4.090 -0.322 - 4TET H62 162 1.967 4.142 -0.393 - 4TET H63 163 1.932 4.181 -0.224 - 4TET H64 164 2.073 3.749 -0.177 - 4TET H65 165 2.026 3.537 -0.281 - 4TET H66 166 1.593 3.848 -0.508 - 4TET H67 167 1.441 3.858 -0.711 - 4TET H68 168 1.502 3.725 -0.913 - 4TET H69 169 1.853 3.588 -0.716 - 4TET H70 170 1.637 3.584 -1.029 - 4TET H71 171 1.785 3.397 -0.856 - 4TET H72 172 1.851 3.681 -1.068 - 4TET H73 173 1.874 3.506 -1.078 - 4TET H74 174 1.920 3.591 -0.926 - 4TET H75 175 1.624 3.508 -0.472 - 4TET H76 176 1.567 3.288 -0.536 - 5CAP C89 177 1.250 2.801 0.003 - 5CAP O9 178 1.270 2.714 0.117 - 5CAP H77 179 1.196 2.890 0.041 - 5CAP H78 180 1.184 2.760 -0.073 - 5CAP H79 181 1.347 2.830 -0.039 - 6CAP C90 182 1.328 3.353 -1.176 - 6CAP C91 183 1.418 3.277 -1.076 - 6CAP C92 184 1.491 3.168 -1.166 - 6CAP C93 185 1.327 3.223 -0.969 - 6CAP O10 186 1.506 3.376 -1.029 - 6CAP C94 187 1.611 3.345 -0.946 - 6CAP O11 188 1.628 3.243 -0.888 - 6CAP H80 189 1.259 3.411 -1.114 - 6CAP H81 190 1.268 3.285 -1.237 - 6CAP H82 191 1.387 3.415 -1.244 - 6CAP H83 192 1.537 3.097 -1.096 - 6CAP H84 193 1.567 3.217 -1.229 - 6CAP H85 194 1.411 3.121 -1.225 - 6CAP H86 195 1.244 3.161 -1.004 - 6CAP H87 196 1.375 3.169 -0.887 - 6CAP H88 197 1.281 3.315 -0.929 - 4.33370 4.33370 4.33370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52400.0 - 197 - 1TET C1 1 0.818 2.722 0.073 - 1TET O1 2 0.828 2.665 -0.037 - 1TET C2 3 0.803 2.638 0.193 - 1TET C3 4 0.830 2.688 0.322 - 1TET C4 5 0.833 2.600 0.433 - 1TET C5 6 0.815 2.463 0.412 - 1TET C6 7 0.830 2.363 0.520 - 1TET C7 8 0.935 2.367 0.606 - 1TET C8 9 0.935 2.269 0.709 - 1TET C9 10 0.841 2.166 0.720 - 1TET O2 11 0.851 2.079 0.824 - 1TET C10 12 0.726 2.037 0.879 - 1TET C11 13 0.745 2.159 0.623 - 1TET C12 14 0.738 2.258 0.524 - 1TET C13 15 1.048 2.462 0.601 - 1TET C14 16 1.088 2.534 0.718 - 1TET C15 17 1.184 2.629 0.708 - 1TET C16 18 1.245 2.660 0.587 - 1TET C17 19 1.207 2.595 0.469 - 1TET C18 20 1.111 2.489 0.477 - 1TET C19 21 1.269 2.636 0.333 - 1TET N1 22 1.413 2.614 0.335 - 1TET C20 23 1.246 2.784 0.313 - 1TET C21 24 0.788 2.416 0.279 - 1TET C22 25 0.776 2.505 0.180 - 1TET H1 26 0.850 2.793 0.343 - 1TET H2 27 0.857 2.647 0.527 - 1TET H3 28 1.010 2.265 0.789 - 1TET H4 29 0.741 2.013 0.984 - 1TET H5 30 0.693 1.946 0.827 - 1TET H6 31 0.643 2.109 0.880 - 1TET H7 32 0.667 2.084 0.632 - 1TET H8 33 0.649 2.250 0.462 - 1TET H9 34 1.057 2.514 0.821 - 1TET H10 35 1.220 2.676 0.799 - 1TET H11 36 1.330 2.728 0.590 - 1TET H12 37 1.069 2.443 0.389 - 1TET H13 38 1.217 2.590 0.248 - 1TET H14 39 1.471 2.648 0.410 - 1TET H15 40 1.283 2.819 0.217 - 1TET H16 41 1.302 2.846 0.384 - 1TET H17 42 1.141 2.806 0.332 - 1TET H18 43 0.770 2.311 0.259 - 1TET H19 44 0.754 2.461 0.084 - 2TET C23 45 1.480 2.536 0.239 - 2TET O3 46 1.424 2.497 0.138 - 2TET C24 47 1.620 2.500 0.268 - 2TET C25 48 1.693 2.446 0.162 - 2TET C26 49 1.828 2.411 0.174 - 2TET C27 50 1.891 2.439 0.298 - 2TET C28 51 2.039 2.409 0.307 - 2TET C29 52 2.124 2.488 0.379 - 2TET C30 53 2.263 2.464 0.391 - 2TET C31 54 2.324 2.359 0.319 - 2TET O4 55 2.456 2.333 0.328 - 2TET C32 56 2.542 2.442 0.364 - 2TET C33 57 2.236 2.275 0.244 - 2TET C34 58 2.096 2.299 0.249 - 2TET C35 59 2.082 2.618 0.428 - 2TET C36 60 2.100 2.652 0.556 - 2TET C37 61 2.083 2.781 0.608 - 2TET C38 62 2.042 2.874 0.515 - 2TET C39 63 2.030 2.845 0.377 - 2TET C40 64 2.050 2.715 0.335 - 2TET C41 65 1.980 2.951 0.279 - 2TET N2 66 1.855 2.912 0.221 - 2TET C42 67 2.074 2.956 0.153 - 2TET C43 68 1.814 2.494 0.399 - 2TET C44 69 1.678 2.519 0.391 - 2TET H20 70 1.648 2.430 0.065 - 2TET H21 71 1.882 2.365 0.093 - 2TET H22 72 2.330 2.528 0.447 - 2TET H23 73 2.644 2.403 0.349 - 2TET H24 74 2.537 2.464 0.471 - 2TET H25 75 2.517 2.532 0.308 - 2TET H26 76 2.273 2.186 0.194 - 2TET H27 77 2.031 2.227 0.201 - 2TET H28 78 2.132 2.578 0.628 - 2TET H29 79 2.091 2.806 0.713 - 2TET H30 80 2.028 2.974 0.555 - 2TET H31 81 2.035 2.688 0.231 - 2TET H32 82 1.979 3.047 0.331 - 2TET H33 83 1.839 2.812 0.209 - 2TET H34 84 2.175 2.958 0.194 - 2TET H35 85 2.049 3.050 0.104 - 2TET H36 86 2.058 2.868 0.090 - 2TET H37 87 1.857 2.507 0.497 - 2TET H38 88 1.621 2.569 0.468 - 3TET C45 89 1.765 2.998 0.174 - 3TET O5 90 1.791 3.115 0.180 - 3TET C46 91 1.638 2.955 0.117 - 3TET C47 92 1.621 2.822 0.060 - 3TET C48 93 1.512 2.786 -0.013 - 3TET C49 94 1.412 2.882 -0.042 - 3TET C50 95 1.303 2.839 -0.136 - 3TET C51 96 1.264 2.904 -0.259 - 3TET C52 97 1.173 2.843 -0.341 - 3TET C53 98 1.094 2.730 -0.306 - 3TET O6 99 0.996 2.690 -0.392 - 3TET C54 100 0.937 2.561 -0.370 - 3TET C55 101 1.120 2.676 -0.179 - 3TET C56 102 1.225 2.725 -0.107 - 3TET C57 103 1.337 3.032 -0.297 - 3TET C58 104 1.475 3.037 -0.308 - 3TET C59 105 1.543 3.150 -0.352 - 3TET C60 106 1.467 3.257 -0.397 - 3TET C61 107 1.327 3.253 -0.404 - 3TET C62 108 1.262 3.143 -0.350 - 3TET C63 109 1.243 3.367 -0.458 - 3TET N3 110 1.310 3.427 -0.573 - 3TET C64 111 1.225 3.471 -0.351 - 3TET C65 112 1.415 3.009 0.018 - 3TET C66 113 1.531 3.047 0.092 - 3TET H39 114 1.695 2.748 0.087 - 3TET H40 115 1.499 2.685 -0.050 - 3TET H41 116 1.153 2.889 -0.437 - 3TET H42 117 1.017 2.487 -0.363 - 3TET H43 118 0.867 2.529 -0.448 - 3TET H44 119 0.876 2.563 -0.279 - 3TET H45 120 1.069 2.586 -0.146 - 3TET H46 121 1.250 2.664 -0.021 - 3TET H47 122 1.527 2.944 -0.285 - 3TET H48 123 1.652 3.152 -0.362 - 3TET H49 124 1.517 3.345 -0.438 - 3TET H50 125 1.155 3.138 -0.332 - 3TET H51 126 1.143 3.332 -0.485 - 3TET H52 127 1.399 3.473 -0.554 - 3TET H53 128 1.172 3.429 -0.265 - 3TET H54 129 1.175 3.558 -0.396 - 3TET H55 130 1.318 3.510 -0.308 - 3TET H56 131 1.333 3.078 0.006 - 3TET H57 132 1.537 3.147 0.133 - 4TET C67 133 1.255 3.435 -0.703 - 4TET O7 134 1.146 3.388 -0.718 - 4TET C68 135 1.319 3.502 -0.817 - 4TET C69 136 1.238 3.553 -0.920 - 4TET C70 137 1.296 3.620 -1.029 - 4TET C71 138 1.431 3.631 -1.042 - 4TET C72 139 1.488 3.699 -1.159 - 4TET C73 140 1.590 3.795 -1.156 - 4TET C74 141 1.630 3.849 -1.281 - 4TET C75 142 1.581 3.807 -1.402 - 4TET O8 143 1.616 3.859 -1.526 - 4TET C76 144 1.685 3.982 -1.531 - 4TET C77 145 1.478 3.714 -1.406 - 4TET C78 146 1.433 3.659 -1.283 - 4TET C79 147 1.661 3.843 -1.039 - 4TET C80 148 1.803 3.869 -1.046 - 4TET C81 149 1.872 3.913 -0.935 - 4TET C82 150 1.800 3.941 -0.816 - 4TET C83 151 1.657 3.927 -0.810 - 4TET C84 152 1.593 3.881 -0.924 - 4TET C85 153 1.581 3.933 -0.679 - 4TET N4 154 1.545 3.800 -0.639 - 4TET C86 155 1.452 4.016 -0.693 - 4TET C87 156 1.518 3.590 -0.937 - 4TET C88 157 1.459 3.527 -0.823 - 4TET H58 158 1.130 3.548 -0.923 - 4TET H59 159 1.234 3.672 -1.102 - 4TET H60 160 1.707 3.925 -1.279 - 4TET H61 161 1.686 4.034 -1.627 - 4TET H62 162 1.791 3.976 -1.504 - 4TET H63 163 1.641 4.047 -1.455 - 4TET H64 164 1.435 3.677 -1.499 - 4TET H65 165 1.362 3.578 -1.291 - 4TET H66 166 1.862 3.838 -1.132 - 4TET H67 167 1.980 3.919 -0.935 - 4TET H68 168 1.851 3.968 -0.725 - 4TET H69 169 1.486 3.864 -0.916 - 4TET H70 170 1.649 3.982 -0.608 - 4TET H71 171 1.499 3.734 -0.702 - 4TET H72 172 1.473 4.100 -0.761 - 4TET H73 173 1.418 4.052 -0.596 - 4TET H74 174 1.375 3.961 -0.746 - 4TET H75 175 1.626 3.603 -0.944 - 4TET H76 176 1.527 3.497 -0.743 - 5CAP C89 177 0.859 2.942 -0.017 - 5CAP O9 178 0.819 2.854 0.093 - 5CAP H77 179 0.781 2.946 -0.093 - 5CAP H78 180 0.953 2.912 -0.062 - 5CAP H79 181 0.873 3.047 0.010 - 6CAP C90 182 1.778 3.839 -0.227 - 6CAP C91 183 1.704 3.737 -0.317 - 6CAP C92 184 1.625 3.641 -0.230 - 6CAP C93 185 1.823 3.652 -0.379 - 6CAP O10 186 1.639 3.807 -0.425 - 6CAP C94 187 1.577 3.737 -0.521 - 6CAP O11 188 1.545 3.621 -0.519 - 6CAP H80 189 1.711 3.912 -0.182 - 6CAP H81 190 1.849 3.896 -0.289 - 6CAP H82 191 1.837 3.787 -0.150 - 6CAP H83 192 1.531 3.688 -0.199 - 6CAP H84 193 1.681 3.610 -0.142 - 6CAP H85 194 1.592 3.551 -0.286 - 6CAP H86 195 1.879 3.611 -0.293 - 6CAP H87 196 1.778 3.567 -0.429 - 6CAP H88 197 1.887 3.716 -0.439 - 4.33245 4.33245 4.33245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 53000.0 - 197 - 1TET C1 1 1.657 2.467 0.576 - 1TET O1 2 1.672 2.429 0.458 - 1TET C2 3 1.570 2.386 0.665 - 1TET C3 4 1.544 2.425 0.794 - 1TET C4 5 1.450 2.363 0.874 - 1TET C5 6 1.382 2.250 0.827 - 1TET C6 7 1.296 2.170 0.911 - 1TET C7 8 1.154 2.179 0.906 - 1TET C8 9 1.077 2.090 0.990 - 1TET C9 10 1.137 1.984 1.062 - 1TET O2 11 1.057 1.898 1.131 - 1TET C10 12 1.120 1.779 1.183 - 1TET C11 13 1.282 1.985 1.068 - 1TET C12 14 1.360 2.079 0.994 - 1TET C13 15 1.080 2.282 0.831 - 1TET C14 16 0.958 2.244 0.763 - 1TET C15 17 0.888 2.342 0.688 - 1TET C16 18 0.940 2.471 0.677 - 1TET C17 19 1.050 2.513 0.755 - 1TET C18 20 1.113 2.417 0.833 - 1TET C19 21 1.089 2.660 0.751 - 1TET N1 22 1.188 2.685 0.646 - 1TET C20 23 1.152 2.707 0.879 - 1TET C21 24 1.412 2.207 0.693 - 1TET C22 25 1.506 2.272 0.617 - 1TET H1 26 1.590 2.515 0.836 - 1TET H2 27 1.441 2.402 0.976 - 1TET H3 28 0.969 2.106 0.990 - 1TET H4 29 1.177 1.717 1.112 - 1TET H5 30 1.051 1.715 1.238 - 1TET H6 31 1.194 1.797 1.261 - 1TET H7 32 1.335 1.904 1.118 - 1TET H8 33 1.467 2.074 0.976 - 1TET H9 34 0.927 2.140 0.763 - 1TET H10 35 0.805 2.321 0.621 - 1TET H11 36 0.887 2.541 0.613 - 1TET H12 37 1.200 2.441 0.893 - 1TET H13 38 1.000 2.721 0.736 - 1TET H14 39 1.281 2.644 0.654 - 1TET H15 40 1.086 2.696 0.965 - 1TET H16 41 1.181 2.812 0.871 - 1TET H17 42 1.246 2.654 0.904 - 1TET H18 43 1.374 2.116 0.646 - 1TET H19 44 1.522 2.250 0.512 - 2TET C23 45 1.165 2.759 0.534 - 2TET O3 46 1.063 2.826 0.520 - 2TET C24 47 1.269 2.769 0.432 - 2TET C25 48 1.263 2.878 0.347 - 2TET C26 49 1.353 2.899 0.241 - 2TET C27 50 1.468 2.813 0.226 - 2TET C28 51 1.556 2.819 0.107 - 2TET C29 52 1.616 2.945 0.076 - 2TET C30 53 1.699 2.942 -0.042 - 2TET C31 54 1.717 2.829 -0.122 - 2TET O4 55 1.796 2.841 -0.235 - 2TET C32 56 1.850 2.718 -0.282 - 2TET C33 57 1.662 2.707 -0.077 - 2TET C34 58 1.581 2.705 0.031 - 2TET C35 59 1.593 3.074 0.147 - 2TET C36 60 1.618 3.085 0.284 - 2TET C37 61 1.589 3.200 0.361 - 2TET C38 62 1.537 3.308 0.285 - 2TET C39 63 1.517 3.307 0.148 - 2TET C40 64 1.547 3.186 0.077 - 2TET C41 65 1.459 3.430 0.082 - 2TET N2 66 1.394 3.398 -0.041 - 2TET C42 67 1.562 3.537 0.049 - 2TET C43 68 1.473 2.705 0.316 - 2TET C44 69 1.382 2.681 0.421 - 2TET H20 70 1.180 2.947 0.352 - 2TET H21 71 1.340 2.977 0.167 - 2TET H22 72 1.752 3.032 -0.072 - 2TET H23 73 1.776 2.660 -0.336 - 2TET H24 74 1.908 2.667 -0.204 - 2TET H25 75 1.927 2.747 -0.355 - 2TET H26 76 1.682 2.610 -0.123 - 2TET H27 77 1.541 2.606 0.054 - 2TET H28 78 1.651 3.000 0.343 - 2TET H29 79 1.609 3.213 0.467 - 2TET H30 80 1.520 3.401 0.339 - 2TET H31 81 1.536 3.172 -0.030 - 2TET H32 82 1.391 3.476 0.155 - 2TET H33 83 1.454 3.369 -0.118 - 2TET H34 84 1.590 3.596 0.137 - 2TET H35 85 1.511 3.599 -0.026 - 2TET H36 86 1.648 3.488 0.004 - 2TET H37 87 1.541 2.622 0.298 - 2TET H38 88 1.394 2.589 0.477 - 3TET C45 89 1.259 3.389 -0.058 - 3TET O5 90 1.189 3.413 0.037 - 3TET C46 91 1.210 3.359 -0.189 - 3TET C47 92 1.281 3.388 -0.308 - 3TET C48 93 1.231 3.364 -0.431 - 3TET C49 94 1.105 3.297 -0.449 - 3TET C50 95 1.069 3.260 -0.580 - 3TET C51 96 1.106 3.132 -0.640 - 3TET C52 97 1.056 3.097 -0.766 - 3TET C53 98 0.967 3.181 -0.832 - 3TET O6 99 0.917 3.156 -0.960 - 3TET C54 100 0.880 3.022 -0.999 - 3TET C55 101 0.921 3.297 -0.771 - 3TET C56 102 0.968 3.338 -0.642 - 3TET C57 103 1.192 3.033 -0.573 - 3TET C58 104 1.132 2.921 -0.517 - 3TET C59 105 1.205 2.826 -0.444 - 3TET C60 106 1.345 2.853 -0.424 - 3TET C61 107 1.405 2.974 -0.470 - 3TET C62 108 1.324 3.065 -0.543 - 3TET C63 109 1.553 2.992 -0.446 - 3TET N3 110 1.597 3.130 -0.483 - 3TET C64 111 1.634 2.902 -0.533 - 3TET C65 112 1.029 3.280 -0.336 - 3TET C66 113 1.078 3.310 -0.213 - 3TET H39 114 1.379 3.434 -0.303 - 3TET H40 115 1.300 3.374 -0.514 - 3TET H41 116 1.082 3.010 -0.827 - 3TET H42 117 0.967 2.963 -1.029 - 3TET H43 118 0.810 3.021 -1.083 - 3TET H44 119 0.837 2.958 -0.922 - 3TET H45 120 0.856 3.362 -0.827 - 3TET H46 121 0.924 3.424 -0.593 - 3TET H47 122 1.026 2.906 -0.525 - 3TET H48 123 1.161 2.734 -0.408 - 3TET H49 124 1.398 2.777 -0.369 - 3TET H50 125 1.368 3.158 -0.578 - 3TET H51 126 1.574 2.973 -0.342 - 3TET H52 127 1.617 3.138 -0.583 - 3TET H53 128 1.606 2.798 -0.514 - 3TET H54 129 1.741 2.916 -0.512 - 3TET H55 130 1.622 2.918 -0.641 - 3TET H56 131 0.935 3.229 -0.346 - 3TET H57 132 1.005 3.298 -0.134 - 4TET C67 133 1.618 3.241 -0.402 - 4TET O7 134 1.582 3.226 -0.288 - 4TET C68 135 1.632 3.377 -0.453 - 4TET C69 136 1.676 3.482 -0.364 - 4TET C70 137 1.703 3.613 -0.413 - 4TET C71 138 1.686 3.640 -0.545 - 4TET C72 139 1.719 3.776 -0.595 - 4TET C73 140 1.789 3.804 -0.716 - 4TET C74 141 1.817 3.943 -0.747 - 4TET C75 142 1.784 4.049 -0.668 - 4TET O8 143 1.827 4.172 -0.713 - 4TET C76 144 1.830 4.277 -0.615 - 4TET C77 145 1.713 4.022 -0.551 - 4TET C78 146 1.686 3.886 -0.516 - 4TET C79 147 1.842 3.707 -0.819 - 4TET C80 148 1.826 3.735 -0.953 - 4TET C81 149 1.877 3.640 -1.045 - 4TET C82 150 1.937 3.518 -1.003 - 4TET C83 151 1.946 3.493 -0.867 - 4TET C84 152 1.900 3.591 -0.774 - 4TET C85 153 2.007 3.367 -0.808 - 4TET N4 154 1.902 3.289 -0.739 - 4TET C86 155 2.125 3.407 -0.721 - 4TET C87 156 1.640 3.539 -0.633 - 4TET C88 157 1.608 3.413 -0.585 - 4TET H58 158 1.696 3.466 -0.259 - 4TET H59 159 1.739 3.690 -0.346 - 4TET H60 160 1.853 3.976 -0.845 - 4TET H61 161 1.876 4.371 -0.648 - 4TET H62 162 1.892 4.255 -0.526 - 4TET H63 163 1.731 4.301 -0.580 - 4TET H64 164 1.670 4.101 -0.492 - 4TET H65 165 1.633 3.875 -0.422 - 4TET H66 166 1.771 3.822 -0.986 - 4TET H67 167 1.868 3.659 -1.151 - 4TET H68 168 1.969 3.442 -1.073 - 4TET H69 169 1.910 3.566 -0.668 - 4TET H70 170 2.045 3.317 -0.897 - 4TET H71 171 1.903 3.287 -0.638 - 4TET H72 172 2.103 3.490 -0.653 - 4TET H73 173 2.196 3.460 -0.785 - 4TET H74 174 2.169 3.326 -0.663 - 4TET H75 175 1.621 3.553 -0.738 - 4TET H76 176 1.565 3.342 -0.655 - 5CAP C89 177 1.817 2.653 0.556 - 5CAP O9 178 1.720 2.578 0.636 - 5CAP H77 179 1.893 2.582 0.523 - 5CAP H78 180 1.862 2.731 0.617 - 5CAP H79 181 1.767 2.698 0.469 - 6CAP C90 182 1.712 3.184 -1.162 - 6CAP C91 183 1.694 3.176 -1.013 - 6CAP C92 184 1.662 3.025 -0.986 - 6CAP C93 185 1.571 3.262 -0.978 - 6CAP O10 186 1.809 3.217 -0.948 - 6CAP C94 187 1.811 3.218 -0.810 - 6CAP O11 188 1.736 3.159 -0.734 - 6CAP H80 189 1.797 3.125 -1.197 - 6CAP H81 190 1.741 3.283 -1.200 - 6CAP H82 191 1.622 3.150 -1.213 - 6CAP H83 192 1.618 3.011 -0.888 - 6CAP H84 193 1.749 2.959 -0.997 - 6CAP H85 194 1.593 2.977 -1.056 - 6CAP H86 195 1.537 3.246 -0.875 - 6CAP H87 196 1.593 3.369 -0.982 - 6CAP H88 197 1.483 3.238 -1.038 - 4.33240 4.33240 4.33240 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 53200.0 - 197 - 1TET C1 1 1.653 2.444 0.601 - 1TET O1 2 1.628 2.336 0.657 - 1TET C2 3 1.630 2.568 0.676 - 1TET C3 4 1.578 2.555 0.802 - 1TET C4 5 1.566 2.665 0.887 - 1TET C5 6 1.587 2.791 0.838 - 1TET C6 7 1.546 2.911 0.917 - 1TET C7 8 1.434 2.909 1.001 - 1TET C8 9 1.413 3.011 1.101 - 1TET C9 10 1.499 3.117 1.105 - 1TET O2 11 1.454 3.216 1.180 - 1TET C10 12 1.499 3.351 1.158 - 1TET C11 13 1.605 3.122 1.017 - 1TET C12 14 1.633 3.019 0.922 - 1TET C13 15 1.325 2.815 0.983 - 1TET C14 16 1.290 2.733 1.085 - 1TET C15 17 1.185 2.647 1.074 - 1TET C16 18 1.109 2.643 0.957 - 1TET C17 19 1.141 2.723 0.850 - 1TET C18 20 1.256 2.808 0.864 - 1TET C19 21 1.069 2.714 0.713 - 1TET N1 22 1.173 2.669 0.618 - 1TET C20 23 1.005 2.848 0.669 - 1TET C21 24 1.632 2.809 0.705 - 1TET C22 25 1.649 2.697 0.623 - 1TET H1 26 1.558 2.456 0.841 - 1TET H2 27 1.524 2.644 0.985 - 1TET H3 28 1.329 3.003 1.170 - 1TET H4 29 1.514 3.379 1.054 - 1TET H5 30 1.594 3.364 1.210 - 1TET H6 31 1.434 3.425 1.206 - 1TET H7 32 1.663 3.213 1.007 - 1TET H8 33 1.714 3.036 0.852 - 1TET H9 34 1.345 2.734 1.179 - 1TET H10 35 1.144 2.583 1.150 - 1TET H11 36 1.024 2.576 0.951 - 1TET H12 37 1.284 2.880 0.788 - 1TET H13 38 0.991 2.639 0.729 - 1TET H14 39 1.269 2.696 0.639 - 1TET H15 40 0.935 2.893 0.742 - 1TET H16 41 0.941 2.835 0.582 - 1TET H17 42 1.080 2.925 0.648 - 1TET H18 43 1.654 2.908 0.663 - 1TET H19 44 1.680 2.706 0.520 - 2TET C23 45 1.150 2.586 0.510 - 2TET O3 46 1.037 2.537 0.503 - 2TET C24 47 1.248 2.552 0.403 - 2TET C25 48 1.233 2.445 0.314 - 2TET C26 49 1.330 2.399 0.225 - 2TET C27 50 1.449 2.474 0.210 - 2TET C28 51 1.556 2.432 0.116 - 2TET C29 52 1.637 2.527 0.044 - 2TET C30 53 1.739 2.473 -0.035 - 2TET C31 54 1.769 2.336 -0.035 - 2TET O4 55 1.872 2.278 -0.105 - 2TET C32 56 1.952 2.342 -0.203 - 2TET C33 57 1.688 2.246 0.035 - 2TET C34 58 1.579 2.298 0.100 - 2TET C35 59 1.618 2.672 0.044 - 2TET C36 60 1.732 2.747 0.072 - 2TET C37 61 1.716 2.887 0.064 - 2TET C38 62 1.596 2.952 0.034 - 2TET C39 63 1.483 2.874 0.002 - 2TET C40 64 1.496 2.734 0.009 - 2TET C41 65 1.354 2.931 -0.043 - 2TET N2 66 1.353 2.961 -0.185 - 2TET C42 67 1.318 3.061 0.031 - 2TET C43 68 1.466 2.583 0.304 - 2TET C44 69 1.374 2.621 0.403 - 2TET H20 70 1.141 2.387 0.319 - 2TET H21 71 1.303 2.312 0.165 - 2TET H22 72 1.789 2.544 -0.099 - 2TET H23 73 2.026 2.273 -0.244 - 2TET H24 74 2.010 2.418 -0.151 - 2TET H25 75 1.893 2.380 -0.288 - 2TET H26 76 1.703 2.139 0.031 - 2TET H27 77 1.526 2.229 0.163 - 2TET H28 78 1.834 2.715 0.085 - 2TET H29 79 1.804 2.947 0.087 - 2TET H30 80 1.586 3.059 0.034 - 2TET H31 81 1.406 2.682 -0.023 - 2TET H32 82 1.278 2.860 -0.009 - 2TET H33 83 1.408 3.042 -0.215 - 2TET H34 84 1.349 3.045 0.134 - 2TET H35 85 1.212 3.088 0.025 - 2TET H36 86 1.381 3.143 -0.004 - 2TET H37 87 1.563 2.634 0.309 - 2TET H38 88 1.411 2.701 0.468 - 3TET C45 89 1.319 2.863 -0.281 - 3TET O5 90 1.263 2.761 -0.238 - 3TET C46 91 1.356 2.866 -0.427 - 3TET C47 92 1.444 2.964 -0.475 - 3TET C48 93 1.478 2.966 -0.612 - 3TET C49 94 1.452 2.860 -0.695 - 3TET C50 95 1.489 2.865 -0.838 - 3TET C51 96 1.613 2.907 -0.890 - 3TET C52 97 1.638 2.880 -1.030 - 3TET C53 98 1.538 2.826 -1.111 - 3TET O6 99 1.555 2.798 -1.243 - 3TET C54 100 1.688 2.781 -1.285 - 3TET C55 101 1.411 2.793 -1.057 - 3TET C56 102 1.390 2.812 -0.923 - 3TET C57 103 1.724 2.964 -0.804 - 3TET C58 104 1.791 2.895 -0.706 - 3TET C59 105 1.886 2.954 -0.625 - 3TET C60 106 1.911 3.089 -0.643 - 3TET C61 107 1.844 3.169 -0.742 - 3TET C62 108 1.748 3.098 -0.820 - 3TET C63 109 1.879 3.319 -0.753 - 3TET N3 110 1.763 3.399 -0.765 - 3TET C64 111 1.965 3.339 -0.877 - 3TET C65 112 1.380 2.751 -0.637 - 3TET C66 113 1.319 2.759 -0.512 - 3TET H39 114 1.473 3.044 -0.408 - 3TET H40 115 1.526 3.056 -0.648 - 3TET H41 116 1.739 2.907 -1.061 - 3TET H42 117 1.692 2.736 -1.386 - 3TET H43 118 1.756 2.726 -1.219 - 3TET H44 119 1.737 2.878 -1.300 - 3TET H45 120 1.332 2.753 -1.119 - 3TET H46 121 1.294 2.789 -0.878 - 3TET H47 122 1.769 2.789 -0.693 - 3TET H48 123 1.937 2.898 -0.548 - 3TET H49 124 1.978 3.144 -0.577 - 3TET H50 125 1.699 3.158 -0.897 - 3TET H51 126 1.933 3.351 -0.663 - 3TET H52 127 1.675 3.353 -0.791 - 3TET H53 128 1.957 3.447 -0.894 - 3TET H54 129 1.921 3.284 -0.961 - 3TET H55 130 2.070 3.311 -0.863 - 3TET H56 131 1.348 2.669 -0.701 - 3TET H57 132 1.255 2.681 -0.472 - 4TET C67 133 1.730 3.516 -0.694 - 4TET O7 134 1.823 3.572 -0.628 - 4TET C68 135 1.594 3.579 -0.704 - 4TET C69 136 1.543 3.665 -0.607 - 4TET C70 137 1.423 3.733 -0.625 - 4TET C71 138 1.341 3.700 -0.742 - 4TET C72 139 1.205 3.755 -0.770 - 4TET C73 140 1.100 3.758 -0.668 - 4TET C74 141 0.984 3.828 -0.705 - 4TET C75 142 0.965 3.890 -0.828 - 4TET O8 143 0.845 3.947 -0.854 - 4TET C76 144 0.792 3.933 -0.989 - 4TET C77 145 1.073 3.891 -0.919 - 4TET C78 146 1.195 3.825 -0.888 - 4TET C79 147 1.105 3.679 -0.542 - 4TET C80 148 1.057 3.737 -0.422 - 4TET C81 149 1.066 3.660 -0.298 - 4TET C82 150 1.137 3.542 -0.295 - 4TET C83 151 1.184 3.487 -0.417 - 4TET C84 152 1.166 3.554 -0.538 - 4TET C85 153 1.258 3.355 -0.418 - 4TET N4 154 1.403 3.378 -0.430 - 4TET C86 155 1.227 3.259 -0.531 - 4TET C87 156 1.393 3.612 -0.835 - 4TET C88 157 1.513 3.550 -0.815 - 4TET H58 158 1.607 3.688 -0.522 - 4TET H59 159 1.390 3.797 -0.543 - 4TET H60 160 0.898 3.829 -0.639 - 4TET H61 161 0.858 3.973 -1.067 - 4TET H62 162 0.704 3.996 -1.004 - 4TET H63 163 0.761 3.832 -1.020 - 4TET H64 164 1.070 3.942 -1.014 - 4TET H65 165 1.275 3.838 -0.960 - 4TET H66 166 1.007 3.832 -0.418 - 4TET H67 167 1.040 3.691 -0.198 - 4TET H68 168 1.161 3.488 -0.204 - 4TET H69 169 1.206 3.509 -0.627 - 4TET H70 170 1.236 3.303 -0.325 - 4TET H71 171 1.426 3.420 -0.519 - 4TET H72 172 1.118 3.255 -0.539 - 4TET H73 173 1.269 3.158 -0.524 - 4TET H74 174 1.255 3.303 -0.627 - 4TET H75 175 1.337 3.586 -0.926 - 4TET H76 176 1.552 3.478 -0.887 - 5CAP C89 177 1.720 2.339 0.402 - 5CAP O9 178 1.708 2.462 0.476 - 5CAP H77 179 1.774 2.357 0.309 - 5CAP H78 180 1.627 2.294 0.365 - 5CAP H79 181 1.776 2.263 0.456 - 6CAP C90 182 1.848 3.369 -0.348 - 6CAP C91 183 1.728 3.295 -0.299 - 6CAP C92 184 1.721 3.311 -0.147 - 6CAP C93 185 1.741 3.145 -0.329 - 6CAP O10 186 1.620 3.353 -0.373 - 6CAP C94 187 1.499 3.314 -0.350 - 6CAP O11 188 1.464 3.233 -0.264 - 6CAP H80 189 1.941 3.339 -0.298 - 6CAP H81 190 1.838 3.476 -0.331 - 6CAP H82 191 1.855 3.353 -0.456 - 6CAP H83 192 1.683 3.411 -0.124 - 6CAP H84 193 1.818 3.293 -0.098 - 6CAP H85 194 1.650 3.239 -0.105 - 6CAP H86 195 1.739 3.133 -0.437 - 6CAP H87 196 1.834 3.107 -0.285 - 6CAP H88 197 1.659 3.088 -0.285 - 4.32153 4.32153 4.32153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 53400.0 - 197 - 1TET C1 1 0.783 3.210 0.168 - 1TET O1 2 0.806 3.286 0.264 - 1TET C2 3 0.809 3.069 0.188 - 1TET C3 4 0.778 2.979 0.085 - 1TET C4 5 0.797 2.845 0.104 - 1TET C5 6 0.853 2.793 0.224 - 1TET C6 7 0.865 2.646 0.245 - 1TET C7 8 0.983 2.591 0.292 - 1TET C8 9 0.988 2.455 0.307 - 1TET C9 10 0.876 2.371 0.298 - 1TET O2 11 0.882 2.243 0.340 - 1TET C10 12 0.768 2.157 0.345 - 1TET C11 13 0.759 2.431 0.245 - 1TET C12 14 0.753 2.567 0.220 - 1TET C13 15 1.101 2.669 0.322 - 1TET C14 16 1.156 2.658 0.449 - 1TET C15 17 1.270 2.728 0.483 - 1TET C16 18 1.319 2.816 0.389 - 1TET C17 19 1.272 2.831 0.257 - 1TET C18 20 1.158 2.755 0.230 - 1TET C19 21 1.313 2.939 0.167 - 1TET N1 22 1.456 2.925 0.147 - 1TET C20 23 1.283 3.082 0.213 - 1TET C21 24 0.877 2.885 0.334 - 1TET C22 25 0.864 3.022 0.312 - 1TET H1 26 0.731 3.011 -0.007 - 1TET H2 27 0.757 2.783 0.023 - 1TET H3 28 1.078 2.405 0.343 - 1TET H4 29 0.681 2.193 0.400 - 1TET H5 30 0.804 2.061 0.383 - 1TET H6 31 0.731 2.150 0.241 - 1TET H7 32 0.669 2.376 0.222 - 1TET H8 33 0.659 2.614 0.193 - 1TET H9 34 1.108 2.599 0.527 - 1TET H10 35 1.298 2.734 0.588 - 1TET H11 36 1.399 2.881 0.423 - 1TET H12 37 1.110 2.766 0.132 - 1TET H13 38 1.258 2.932 0.074 - 1TET H14 39 1.498 2.883 0.229 - 1TET H15 40 1.321 3.162 0.149 - 1TET H16 41 1.324 3.096 0.313 - 1TET H17 42 1.173 3.091 0.218 - 1TET H18 43 0.916 2.843 0.425 - 1TET H19 44 0.887 3.089 0.394 - 2TET C23 45 1.523 2.920 0.023 - 2TET O3 46 1.467 2.948 -0.079 - 2TET C24 47 1.669 2.907 0.042 - 2TET C25 48 1.738 2.937 0.167 - 2TET C26 49 1.877 2.940 0.166 - 2TET C27 50 1.958 2.911 0.056 - 2TET C28 51 2.101 2.922 0.048 - 2TET C29 52 2.198 2.833 -0.004 - 2TET C30 53 2.338 2.861 0.002 - 2TET C31 54 2.385 2.975 0.065 - 2TET O4 55 2.519 3.002 0.054 - 2TET C32 56 2.559 3.118 0.129 - 2TET C33 57 2.292 3.062 0.125 - 2TET C34 58 2.157 3.033 0.115 - 2TET C35 59 2.150 2.706 -0.058 - 2TET C36 60 2.193 2.664 -0.179 - 2TET C37 61 2.161 2.536 -0.230 - 2TET C38 62 2.077 2.450 -0.159 - 2TET C39 63 2.038 2.487 -0.027 - 2TET C40 64 2.072 2.618 0.022 - 2TET C41 65 1.942 2.398 0.046 - 2TET N2 66 1.807 2.435 0.014 - 2TET C42 67 1.971 2.402 0.196 - 2TET C43 68 1.892 2.881 -0.062 - 2TET C44 69 1.750 2.884 -0.071 - 2TET H20 70 1.686 2.962 0.258 - 2TET H21 71 1.928 2.974 0.255 - 2TET H22 72 2.416 2.799 -0.040 - 2TET H23 73 2.517 3.214 0.098 - 2TET H24 74 2.667 3.130 0.114 - 2TET H25 75 2.536 3.100 0.235 - 2TET H26 76 2.324 3.154 0.174 - 2TET H27 77 2.091 3.110 0.157 - 2TET H28 78 2.257 2.727 -0.240 - 2TET H29 79 2.193 2.509 -0.329 - 2TET H30 80 2.051 2.356 -0.207 - 2TET H31 81 2.035 2.659 0.115 - 2TET H32 82 1.955 2.298 0.004 - 2TET H33 83 1.798 2.533 -0.012 - 2TET H34 84 2.076 2.398 0.227 - 2TET H35 85 1.915 2.319 0.242 - 2TET H36 86 1.944 2.498 0.240 - 2TET H37 87 1.945 2.869 -0.155 - 2TET H38 88 1.709 2.856 -0.167 - 3TET C45 89 1.693 2.354 0.023 - 3TET O5 90 1.717 2.235 0.056 - 3TET C46 91 1.554 2.403 -0.005 - 3TET C47 92 1.544 2.528 -0.069 - 3TET C48 93 1.419 2.574 -0.104 - 3TET C49 94 1.298 2.501 -0.089 - 3TET C50 95 1.171 2.542 -0.146 - 3TET C51 96 1.152 2.568 -0.283 - 3TET C52 97 1.021 2.596 -0.329 - 3TET C53 98 0.912 2.584 -0.250 - 3TET O6 99 0.785 2.614 -0.299 - 3TET C54 100 0.677 2.538 -0.250 - 3TET C55 101 0.929 2.555 -0.113 - 3TET C56 102 1.060 2.532 -0.062 - 3TET C57 103 1.256 2.573 -0.387 - 3TET C58 104 1.334 2.461 -0.397 - 3TET C59 105 1.434 2.456 -0.500 - 3TET C60 106 1.453 2.557 -0.594 - 3TET C61 107 1.373 2.671 -0.585 - 3TET C62 108 1.271 2.676 -0.482 - 3TET C63 109 1.381 2.783 -0.690 - 3TET N3 110 1.401 2.898 -0.606 - 3TET C64 111 1.253 2.796 -0.776 - 3TET C65 112 1.309 2.377 -0.025 - 3TET C66 113 1.438 2.331 0.015 - 3TET H39 114 1.630 2.589 -0.099 - 3TET H40 115 1.417 2.675 -0.147 - 3TET H41 116 1.000 2.625 -0.432 - 3TET H42 117 0.705 2.454 -0.184 - 3TET H43 118 0.616 2.497 -0.330 - 3TET H44 119 0.614 2.608 -0.194 - 3TET H45 120 0.852 2.555 -0.037 - 3TET H46 121 1.072 2.530 0.046 - 3TET H47 122 1.323 2.383 -0.323 - 3TET H48 123 1.506 2.375 -0.504 - 3TET H49 124 1.514 2.539 -0.682 - 3TET H50 125 1.203 2.760 -0.472 - 3TET H51 126 1.468 2.755 -0.751 - 3TET H52 127 1.390 2.888 -0.505 - 3TET H53 128 1.177 2.859 -0.729 - 3TET H54 129 1.206 2.697 -0.785 - 3TET H55 130 1.276 2.829 -0.878 - 3TET H56 131 1.223 2.312 -0.016 - 3TET H57 132 1.450 2.233 0.062 - 4TET C67 133 1.472 3.011 -0.644 - 4TET O7 134 1.482 3.024 -0.768 - 4TET C68 135 1.543 3.103 -0.559 - 4TET C69 136 1.638 3.190 -0.614 - 4TET C70 137 1.706 3.284 -0.526 - 4TET C71 138 1.694 3.272 -0.382 - 4TET C72 139 1.775 3.357 -0.286 - 4TET C73 140 1.746 3.495 -0.282 - 4TET C74 141 1.814 3.568 -0.184 - 4TET C75 142 1.909 3.518 -0.097 - 4TET O8 143 1.966 3.609 -0.007 - 4TET C76 144 2.031 3.550 0.108 - 4TET C77 145 1.933 3.376 -0.106 - 4TET C78 146 1.863 3.297 -0.200 - 4TET C79 147 1.646 3.566 -0.365 - 4TET C80 148 1.516 3.519 -0.381 - 4TET C81 149 1.418 3.585 -0.455 - 4TET C82 150 1.451 3.711 -0.510 - 4TET C83 151 1.581 3.762 -0.494 - 4TET C84 152 1.676 3.691 -0.427 - 4TET C85 153 1.627 3.890 -0.563 - 4TET N4 154 1.524 3.994 -0.557 - 4TET C86 155 1.661 3.862 -0.709 - 4TET C87 156 1.613 3.170 -0.330 - 4TET C88 157 1.538 3.089 -0.417 - 4TET H58 158 1.659 3.208 -0.718 - 4TET H59 159 1.768 3.364 -0.564 - 4TET H60 160 1.791 3.674 -0.177 - 4TET H61 161 2.060 3.629 0.178 - 4TET H62 162 2.119 3.495 0.076 - 4TET H63 163 1.961 3.486 0.162 - 4TET H64 164 2.012 3.337 -0.042 - 4TET H65 165 1.880 3.192 -0.220 - 4TET H66 166 1.494 3.421 -0.338 - 4TET H67 167 1.322 3.536 -0.466 - 4TET H68 168 1.382 3.756 -0.581 - 4TET H69 169 1.776 3.728 -0.409 - 4TET H70 170 1.714 3.930 -0.510 - 4TET H71 171 1.480 4.024 -0.644 - 4TET H72 172 1.589 3.796 -0.761 - 4TET H73 173 1.760 3.816 -0.708 - 4TET H74 174 1.675 3.952 -0.768 - 4TET H75 175 1.613 3.157 -0.223 - 4TET H76 176 1.485 3.004 -0.376 - 5CAP C89 177 0.714 3.402 0.045 - 5CAP O9 178 0.738 3.258 0.049 - 5CAP H77 179 0.644 3.424 0.127 - 5CAP H78 180 0.668 3.429 -0.050 - 5CAP H79 181 0.808 3.455 0.059 - 6CAP C90 182 1.322 4.244 -0.315 - 6CAP C91 183 1.403 4.305 -0.432 - 6CAP C92 184 1.529 4.387 -0.382 - 6CAP C93 185 1.318 4.408 -0.513 - 6CAP O10 186 1.457 4.206 -0.525 - 6CAP C94 187 1.520 4.094 -0.470 - 6CAP O11 188 1.583 4.087 -0.367 - 6CAP H80 189 1.382 4.179 -0.249 - 6CAP H81 190 1.232 4.193 -0.350 - 6CAP H82 191 1.289 4.323 -0.248 - 6CAP H83 192 1.592 4.323 -0.321 - 6CAP H84 193 1.496 4.460 -0.308 - 6CAP H85 194 1.590 4.438 -0.458 - 6CAP H86 195 1.227 4.363 -0.552 - 6CAP H87 196 1.285 4.496 -0.456 - 6CAP H88 197 1.383 4.453 -0.589 - 4.32007 4.32007 4.32007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 53600.0 - 197 - 1TET C1 1 1.646 2.479 0.548 - 1TET O1 2 1.605 2.485 0.433 - 1TET C2 3 1.550 2.444 0.656 - 1TET C3 4 1.570 2.503 0.781 - 1TET C4 5 1.480 2.477 0.883 - 1TET C5 6 1.371 2.389 0.861 - 1TET C6 7 1.271 2.349 0.972 - 1TET C7 8 1.134 2.332 0.959 - 1TET C8 9 1.056 2.282 1.067 - 1TET C9 10 1.125 2.243 1.185 - 1TET O2 11 1.055 2.192 1.296 - 1TET C10 12 0.919 2.158 1.274 - 1TET C11 13 1.260 2.260 1.195 - 1TET C12 14 1.331 2.312 1.089 - 1TET C13 15 1.058 2.377 0.843 - 1TET C14 16 0.971 2.284 0.779 - 1TET C15 17 0.877 2.327 0.687 - 1TET C16 18 0.878 2.464 0.641 - 1TET C17 19 0.972 2.552 0.693 - 1TET C18 20 1.063 2.503 0.791 - 1TET C19 21 0.972 2.693 0.637 - 1TET N1 22 1.101 2.710 0.573 - 1TET C20 23 0.959 2.797 0.751 - 1TET C21 24 1.356 2.325 0.734 - 1TET C22 25 1.440 2.357 0.634 - 1TET H1 26 1.649 2.571 0.811 - 1TET H2 27 1.482 2.539 0.973 - 1TET H3 28 0.950 2.267 1.055 - 1TET H4 29 0.909 2.082 1.196 - 1TET H5 30 0.862 2.250 1.257 - 1TET H6 31 0.880 2.116 1.368 - 1TET H7 32 1.312 2.230 1.285 - 1TET H8 33 1.439 2.324 1.099 - 1TET H9 34 0.960 2.182 0.813 - 1TET H10 35 0.800 2.260 0.650 - 1TET H11 36 0.813 2.499 0.562 - 1TET H12 37 1.135 2.573 0.835 - 1TET H13 38 0.891 2.709 0.566 - 1TET H14 39 1.184 2.666 0.613 - 1TET H15 40 0.965 2.896 0.706 - 1TET H16 41 1.038 2.790 0.826 - 1TET H17 42 0.860 2.780 0.797 - 1TET H18 43 1.287 2.242 0.720 - 1TET H19 44 1.432 2.311 0.536 - 2TET C23 45 1.107 2.775 0.452 - 2TET O3 46 1.007 2.831 0.405 - 2TET C24 47 1.239 2.800 0.388 - 2TET C25 48 1.247 2.858 0.261 - 2TET C26 49 1.368 2.873 0.193 - 2TET C27 50 1.487 2.839 0.261 - 2TET C28 51 1.625 2.850 0.204 - 2TET C29 52 1.678 2.966 0.151 - 2TET C30 53 1.811 2.967 0.103 - 2TET C31 54 1.887 2.850 0.097 - 2TET O4 55 2.018 2.834 0.047 - 2TET C32 56 2.075 2.950 -0.015 - 2TET C33 57 1.833 2.732 0.149 - 2TET C34 58 1.703 2.735 0.199 - 2TET C35 59 1.606 3.099 0.156 - 2TET C36 60 1.547 3.147 0.273 - 2TET C37 61 1.490 3.272 0.267 - 2TET C38 62 1.482 3.344 0.151 - 2TET C39 63 1.534 3.295 0.027 - 2TET C40 64 1.597 3.168 0.033 - 2TET C41 65 1.519 3.376 -0.100 - 2TET N2 66 1.449 3.306 -0.205 - 2TET C42 67 1.659 3.415 -0.156 - 2TET C43 68 1.483 2.786 0.394 - 2TET C44 69 1.359 2.760 0.452 - 2TET H20 70 1.153 2.882 0.211 - 2TET H21 71 1.370 2.903 0.090 - 2TET H22 72 1.850 3.062 0.066 - 2TET H23 73 2.170 2.922 -0.062 - 2TET H24 74 2.082 3.036 0.053 - 2TET H25 75 2.016 2.992 -0.098 - 2TET H26 76 1.889 2.639 0.141 - 2TET H27 77 1.663 2.642 0.237 - 2TET H28 78 1.561 3.094 0.366 - 2TET H29 79 1.460 3.325 0.357 - 2TET H30 80 1.435 3.441 0.152 - 2TET H31 81 1.631 3.116 -0.056 - 2TET H32 82 1.463 3.468 -0.078 - 2TET H33 83 1.440 3.205 -0.198 - 2TET H34 84 1.712 3.466 -0.075 - 2TET H35 85 1.651 3.483 -0.241 - 2TET H36 86 1.714 3.325 -0.181 - 2TET H37 87 1.581 2.766 0.440 - 2TET H38 88 1.362 2.708 0.548 - 3TET C45 89 1.378 3.355 -0.312 - 3TET O5 90 1.363 3.471 -0.337 - 3TET C46 91 1.302 3.257 -0.397 - 3TET C47 92 1.247 3.297 -0.524 - 3TET C48 93 1.172 3.206 -0.604 - 3TET C49 94 1.146 3.075 -0.553 - 3TET C50 95 1.078 2.983 -0.647 - 3TET C51 96 1.135 2.865 -0.690 - 3TET C52 97 1.065 2.784 -0.780 - 3TET C53 98 0.939 2.819 -0.830 - 3TET O6 99 0.881 2.740 -0.923 - 3TET C54 100 0.762 2.777 -0.991 - 3TET C55 101 0.883 2.937 -0.790 - 3TET C56 102 0.954 3.021 -0.702 - 3TET C57 103 1.271 2.823 -0.647 - 3TET C58 104 1.292 2.706 -0.578 - 3TET C59 105 1.418 2.664 -0.549 - 3TET C60 106 1.526 2.731 -0.604 - 3TET C61 107 1.509 2.855 -0.678 - 3TET C62 108 1.376 2.901 -0.697 - 3TET C63 109 1.632 2.926 -0.736 - 3TET N3 110 1.657 3.057 -0.666 - 3TET C64 111 1.623 2.939 -0.884 - 3TET C65 112 1.196 3.038 -0.429 - 3TET C66 113 1.272 3.129 -0.350 - 3TET H39 114 1.263 3.393 -0.571 - 3TET H40 115 1.141 3.241 -0.702 - 3TET H41 116 1.103 2.693 -0.825 - 3TET H42 117 0.754 2.724 -1.086 - 3TET H43 118 0.759 2.882 -1.024 - 3TET H44 119 0.672 2.750 -0.935 - 3TET H45 120 0.786 2.973 -0.824 - 3TET H46 121 0.915 3.120 -0.683 - 3TET H47 122 1.210 2.644 -0.544 - 3TET H48 123 1.427 2.572 -0.494 - 3TET H49 124 1.631 2.702 -0.590 - 3TET H50 125 1.356 2.993 -0.751 - 3TET H51 126 1.724 2.867 -0.732 - 3TET H52 127 1.609 3.137 -0.707 - 3TET H53 128 1.532 2.998 -0.903 - 3TET H54 129 1.615 2.838 -0.926 - 3TET H55 130 1.712 2.985 -0.928 - 3TET H56 131 1.186 2.938 -0.388 - 3TET H57 132 1.299 3.091 -0.252 - 4TET C67 133 1.765 3.075 -0.587 - 4TET O7 134 1.842 2.983 -0.562 - 4TET C68 135 1.792 3.209 -0.524 - 4TET C69 136 1.913 3.235 -0.456 - 4TET C70 137 1.943 3.363 -0.410 - 4TET C71 138 1.851 3.469 -0.425 - 4TET C72 139 1.888 3.605 -0.383 - 4TET C73 140 1.876 3.721 -0.463 - 4TET C74 141 1.919 3.844 -0.408 - 4TET C75 142 1.966 3.868 -0.277 - 4TET O8 143 2.003 3.997 -0.248 - 4TET C76 144 2.053 4.030 -0.117 - 4TET C77 145 1.985 3.750 -0.199 - 4TET C78 146 1.949 3.625 -0.254 - 4TET C79 147 1.821 3.723 -0.601 - 4TET C80 148 1.728 3.828 -0.640 - 4TET C81 149 1.669 3.825 -0.765 - 4TET C82 150 1.701 3.730 -0.854 - 4TET C83 151 1.805 3.634 -0.827 - 4TET C84 152 1.857 3.632 -0.696 - 4TET C85 153 1.839 3.528 -0.937 - 4TET N4 154 1.790 3.396 -0.900 - 4TET C86 155 1.985 3.505 -0.962 - 4TET C87 156 1.732 3.449 -0.486 - 4TET C88 157 1.702 3.319 -0.540 - 4TET H58 158 1.993 3.162 -0.449 - 4TET H59 159 2.040 3.377 -0.364 - 4TET H60 160 1.904 3.934 -0.467 - 4TET H61 161 1.987 3.995 -0.037 - 4TET H62 162 2.055 4.138 -0.110 - 4TET H63 163 2.154 3.990 -0.104 - 4TET H64 164 2.030 3.754 -0.100 - 4TET H65 165 1.967 3.543 -0.184 - 4TET H66 166 1.695 3.909 -0.574 - 4TET H67 167 1.603 3.906 -0.792 - 4TET H68 168 1.656 3.730 -0.953 - 4TET H69 169 1.919 3.544 -0.679 - 4TET H70 170 1.789 3.568 -1.026 - 4TET H71 171 1.833 3.350 -0.819 - 4TET H72 172 2.042 3.466 -0.877 - 4TET H73 173 2.031 3.602 -0.981 - 4TET H74 174 2.003 3.439 -1.047 - 4TET H75 175 1.656 3.527 -0.496 - 4TET H76 176 1.612 3.294 -0.593 - 5CAP C89 177 1.873 2.539 0.494 - 5CAP O9 178 1.776 2.497 0.594 - 5CAP H77 179 1.843 2.636 0.453 - 5CAP H78 180 1.883 2.463 0.416 - 5CAP H79 181 1.970 2.560 0.540 - 6CAP C90 182 1.394 3.525 -1.108 - 6CAP C91 183 1.436 3.427 -1.005 - 6CAP C92 184 1.365 3.288 -1.028 - 6CAP C93 185 1.380 3.472 -0.869 - 6CAP O10 186 1.578 3.436 -1.011 - 6CAP C94 187 1.657 3.370 -0.916 - 6CAP O11 188 1.631 3.268 -0.862 - 6CAP H80 189 1.431 3.626 -1.100 - 6CAP H81 190 1.284 3.533 -1.108 - 6CAP H82 191 1.432 3.503 -1.209 - 6CAP H83 192 1.401 3.243 -1.121 - 6CAP H84 193 1.256 3.293 -1.045 - 6CAP H85 194 1.384 3.219 -0.945 - 6CAP H86 195 1.273 3.496 -0.870 - 6CAP H87 196 1.393 3.394 -0.794 - 6CAP H88 197 1.435 3.565 -0.845 - 4.31534 4.31534 4.31534 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 53800.0 - 197 - 1TET C1 1 1.655 2.592 0.865 - 1TET O1 2 1.663 2.590 0.742 - 1TET C2 3 1.540 2.533 0.927 - 1TET C3 4 1.527 2.531 1.065 - 1TET C4 5 1.414 2.477 1.127 - 1TET C5 6 1.319 2.408 1.053 - 1TET C6 7 1.192 2.359 1.105 - 1TET C7 8 1.065 2.390 1.052 - 1TET C8 9 0.956 2.328 1.116 - 1TET C9 10 0.963 2.244 1.231 - 1TET O2 11 0.839 2.210 1.286 - 1TET C10 12 0.833 2.216 1.432 - 1TET C11 13 1.093 2.210 1.276 - 1TET C12 14 1.204 2.267 1.209 - 1TET C13 15 1.036 2.479 0.934 - 1TET C14 16 0.944 2.443 0.829 - 1TET C15 17 0.921 2.525 0.716 - 1TET C16 18 0.988 2.644 0.713 - 1TET C17 19 1.073 2.695 0.815 - 1TET C18 20 1.094 2.604 0.928 - 1TET C19 21 1.129 2.835 0.812 - 1TET N1 22 1.240 2.823 0.720 - 1TET C20 23 1.177 2.887 0.948 - 1TET C21 24 1.335 2.396 0.914 - 1TET C22 25 1.448 2.459 0.852 - 1TET H1 26 1.595 2.583 1.131 - 1TET H2 27 1.396 2.500 1.231 - 1TET H3 28 0.855 2.352 1.083 - 1TET H4 29 0.730 2.233 1.463 - 1TET H5 30 0.897 2.295 1.473 - 1TET H6 31 0.861 2.116 1.468 - 1TET H7 32 1.113 2.146 1.362 - 1TET H8 33 1.304 2.241 1.238 - 1TET H9 34 0.884 2.353 0.829 - 1TET H10 35 0.840 2.502 0.647 - 1TET H11 36 0.969 2.705 0.624 - 1TET H12 37 1.143 2.640 1.017 - 1TET H13 38 1.056 2.908 0.777 - 1TET H14 39 1.322 2.774 0.756 - 1TET H15 40 1.206 2.992 0.940 - 1TET H16 41 1.258 2.825 0.984 - 1TET H17 42 1.104 2.869 1.028 - 1TET H18 43 1.261 2.340 0.856 - 1TET H19 44 1.454 2.455 0.744 - 2TET C23 45 1.247 2.880 0.597 - 2TET O3 46 1.149 2.938 0.558 - 2TET C24 47 1.364 2.859 0.507 - 2TET C25 48 1.359 2.900 0.373 - 2TET C26 49 1.473 2.879 0.293 - 2TET C27 50 1.590 2.808 0.344 - 2TET C28 51 1.704 2.780 0.256 - 2TET C29 52 1.759 2.872 0.159 - 2TET C30 53 1.862 2.826 0.078 - 2TET C31 54 1.914 2.697 0.086 - 2TET O4 55 2.013 2.672 -0.005 - 2TET C32 56 2.049 2.533 -0.033 - 2TET C33 57 1.856 2.609 0.181 - 2TET C34 58 1.750 2.649 0.258 - 2TET C35 59 1.719 3.013 0.141 - 2TET C36 60 1.711 3.101 0.244 - 2TET C37 61 1.672 3.233 0.221 - 2TET C38 62 1.653 3.284 0.088 - 2TET C39 63 1.666 3.199 -0.020 - 2TET C40 64 1.700 3.069 0.011 - 2TET C41 65 1.658 3.248 -0.162 - 2TET N2 66 1.551 3.183 -0.236 - 2TET C42 67 1.784 3.227 -0.247 - 2TET C43 68 1.590 2.765 0.478 - 2TET C44 69 1.479 2.793 0.559 - 2TET H20 70 1.272 2.949 0.332 - 2TET H21 71 1.472 2.907 0.188 - 2TET H22 72 1.895 2.895 0.002 - 2TET H23 73 2.152 2.531 -0.068 - 2TET H24 74 1.996 2.496 -0.121 - 2TET H25 75 2.036 2.467 0.055 - 2TET H26 76 1.879 2.503 0.187 - 2TET H27 77 1.705 2.569 0.316 - 2TET H28 78 1.719 3.073 0.349 - 2TET H29 79 1.634 3.296 0.301 - 2TET H30 80 1.632 3.390 0.082 - 2TET H31 81 1.731 3.006 -0.072 - 2TET H32 82 1.641 3.355 -0.157 - 2TET H33 83 1.549 3.082 -0.246 - 2TET H34 84 1.859 3.297 -0.208 - 2TET H35 85 1.762 3.260 -0.349 - 2TET H36 86 1.822 3.125 -0.248 - 2TET H37 87 1.678 2.718 0.518 - 2TET H38 88 1.481 2.745 0.657 - 3TET C45 89 1.480 3.255 -0.330 - 3TET O5 90 1.481 3.380 -0.329 - 3TET C46 91 1.385 3.193 -0.427 - 3TET C47 92 1.322 3.269 -0.527 - 3TET C48 93 1.243 3.208 -0.622 - 3TET C49 94 1.214 3.072 -0.612 - 3TET C50 95 1.123 3.016 -0.712 - 3TET C51 96 1.157 2.902 -0.792 - 3TET C52 97 1.070 2.858 -0.891 - 3TET C53 98 0.947 2.915 -0.907 - 3TET O6 99 0.865 2.853 -1.002 - 3TET C54 100 0.754 2.924 -1.057 - 3TET C55 101 0.906 3.020 -0.825 - 3TET C56 102 0.993 3.069 -0.724 - 3TET C57 103 1.286 2.838 -0.784 - 3TET C58 104 1.294 2.698 -0.767 - 3TET C59 105 1.415 2.629 -0.774 - 3TET C60 106 1.534 2.701 -0.801 - 3TET C61 107 1.528 2.840 -0.824 - 3TET C62 108 1.404 2.909 -0.816 - 3TET C63 109 1.657 2.916 -0.856 - 3TET N3 110 1.668 3.049 -0.791 - 3TET C64 111 1.662 2.934 -1.008 - 3TET C65 112 1.263 2.997 -0.502 - 3TET C66 113 1.349 3.058 -0.415 - 3TET H39 114 1.339 3.375 -0.541 - 3TET H40 115 1.209 3.277 -0.699 - 3TET H41 116 1.093 2.774 -0.955 - 3TET H42 117 0.665 2.936 -0.993 - 3TET H43 118 0.716 2.876 -1.148 - 3TET H44 119 0.792 3.025 -1.075 - 3TET H45 120 0.807 3.065 -0.831 - 3TET H46 121 0.957 3.151 -0.663 - 3TET H47 122 1.207 2.637 -0.743 - 3TET H48 123 1.417 2.521 -0.760 - 3TET H49 124 1.629 2.649 -0.803 - 3TET H50 125 1.406 3.017 -0.825 - 3TET H51 126 1.740 2.856 -0.819 - 3TET H52 127 1.599 3.119 -0.817 - 3TET H53 128 1.577 2.992 -1.044 - 3TET H54 129 1.666 2.838 -1.060 - 3TET H55 130 1.754 2.988 -1.033 - 3TET H56 131 1.223 2.896 -0.492 - 3TET H57 132 1.382 3.001 -0.328 - 4TET C67 133 1.783 3.104 -0.742 - 4TET O7 134 1.886 3.039 -0.739 - 4TET C68 135 1.789 3.239 -0.673 - 4TET C69 136 1.910 3.290 -0.626 - 4TET C70 137 1.924 3.412 -0.559 - 4TET C71 138 1.809 3.489 -0.539 - 4TET C72 139 1.825 3.620 -0.470 - 4TET C73 140 1.783 3.742 -0.527 - 4TET C74 141 1.818 3.867 -0.461 - 4TET C75 142 1.901 3.872 -0.343 - 4TET O8 143 1.922 3.993 -0.282 - 4TET C76 144 1.973 4.000 -0.143 - 4TET C77 145 1.937 3.749 -0.286 - 4TET C78 146 1.900 3.628 -0.344 - 4TET C79 147 1.694 3.747 -0.640 - 4TET C80 148 1.565 3.816 -0.635 - 4TET C81 149 1.469 3.809 -0.736 - 4TET C82 150 1.505 3.749 -0.853 - 4TET C83 151 1.630 3.686 -0.865 - 4TET C84 152 1.723 3.682 -0.762 - 4TET C85 153 1.654 3.605 -0.989 - 4TET N4 154 1.649 3.464 -0.960 - 4TET C86 155 1.800 3.641 -1.034 - 4TET C87 156 1.684 3.435 -0.577 - 4TET C88 157 1.675 3.313 -0.646 - 4TET H58 158 2.000 3.232 -0.646 - 4TET H59 159 2.023 3.434 -0.524 - 4TET H60 160 1.773 3.958 -0.500 - 4TET H61 161 1.971 4.105 -0.109 - 4TET H62 162 2.076 3.964 -0.146 - 4TET H63 163 1.904 3.948 -0.077 - 4TET H64 164 2.003 3.740 -0.201 - 4TET H65 165 1.944 3.538 -0.303 - 4TET H66 166 1.542 3.854 -0.536 - 4TET H67 167 1.374 3.861 -0.724 - 4TET H68 168 1.443 3.758 -0.941 - 4TET H69 169 1.811 3.620 -0.774 - 4TET H70 170 1.593 3.628 -1.076 - 4TET H71 171 1.702 3.432 -0.879 - 4TET H72 172 1.882 3.604 -0.973 - 4TET H73 173 1.796 3.749 -1.048 - 4TET H74 174 1.824 3.596 -1.131 - 4TET H75 175 1.594 3.491 -0.550 - 4TET H76 176 1.576 3.270 -0.657 - 5CAP C89 177 1.855 2.735 0.886 - 5CAP O9 178 1.756 2.650 0.946 - 5CAP H77 179 1.808 2.816 0.830 - 5CAP H78 180 1.921 2.683 0.817 - 5CAP H79 181 1.916 2.777 0.968 - 6CAP C90 182 1.246 3.443 -1.171 - 6CAP C91 183 1.350 3.338 -1.116 - 6CAP C92 184 1.396 3.247 -1.231 - 6CAP C93 185 1.280 3.252 -1.009 - 6CAP O10 186 1.447 3.427 -1.063 - 6CAP C94 187 1.552 3.377 -0.997 - 6CAP O11 188 1.571 3.256 -0.976 - 6CAP H80 189 1.218 3.516 -1.095 - 6CAP H81 190 1.158 3.386 -1.206 - 6CAP H82 191 1.283 3.502 -1.254 - 6CAP H83 192 1.455 3.305 -1.301 - 6CAP H84 193 1.315 3.208 -1.293 - 6CAP H85 194 1.456 3.160 -1.198 - 6CAP H86 195 1.174 3.239 -1.036 - 6CAP H87 196 1.323 3.153 -0.989 - 6CAP H88 197 1.289 3.305 -0.915 - 4.32082 4.32082 4.32082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54200.0 - 197 - 1TET C1 1 1.621 2.545 0.899 - 1TET O1 2 1.662 2.546 0.785 - 1TET C2 3 1.482 2.497 0.923 - 1TET C3 4 1.421 2.488 1.052 - 1TET C4 5 1.294 2.437 1.077 - 1TET C5 6 1.213 2.388 0.978 - 1TET C6 7 1.077 2.340 1.002 - 1TET C7 8 0.963 2.361 0.925 - 1TET C8 9 0.834 2.313 0.968 - 1TET C9 10 0.821 2.243 1.085 - 1TET O2 11 0.698 2.198 1.141 - 1TET C10 12 0.574 2.245 1.083 - 1TET C11 13 0.934 2.215 1.156 - 1TET C12 14 1.060 2.258 1.116 - 1TET C13 15 0.958 2.458 0.809 - 1TET C14 16 0.871 2.433 0.698 - 1TET C15 17 0.870 2.522 0.592 - 1TET C16 18 0.948 2.638 0.592 - 1TET C17 19 1.028 2.680 0.702 - 1TET C18 20 1.026 2.585 0.812 - 1TET C19 21 1.107 2.807 0.702 - 1TET N1 22 1.234 2.795 0.636 - 1TET C20 23 1.131 2.866 0.843 - 1TET C21 24 1.271 2.396 0.847 - 1TET C22 25 1.402 2.445 0.821 - 1TET H1 26 1.483 2.522 1.134 - 1TET H2 27 1.255 2.442 1.177 - 1TET H3 28 0.747 2.344 0.910 - 1TET H4 29 0.568 2.354 1.094 - 1TET H5 30 0.497 2.190 1.137 - 1TET H6 31 0.573 2.220 0.976 - 1TET H7 32 0.929 2.156 1.248 - 1TET H8 33 1.150 2.237 1.173 - 1TET H9 34 0.814 2.340 0.703 - 1TET H10 35 0.814 2.493 0.502 - 1TET H11 36 0.944 2.697 0.501 - 1TET H12 37 1.090 2.605 0.898 - 1TET H13 38 1.046 2.884 0.653 - 1TET H14 39 1.310 2.736 0.668 - 1TET H15 40 1.169 2.968 0.849 - 1TET H16 41 1.204 2.807 0.898 - 1TET H17 42 1.036 2.859 0.898 - 1TET H18 43 1.211 2.366 0.762 - 1TET H19 44 1.440 2.438 0.720 - 2TET C23 45 1.258 2.846 0.507 - 2TET O3 46 1.170 2.893 0.437 - 2TET C24 47 1.385 2.814 0.438 - 2TET C25 48 1.407 2.844 0.301 - 2TET C26 49 1.531 2.821 0.233 - 2TET C27 50 1.635 2.755 0.303 - 2TET C28 51 1.764 2.726 0.231 - 2TET C29 52 1.829 2.817 0.156 - 2TET C30 53 1.951 2.783 0.098 - 2TET C31 54 1.993 2.645 0.096 - 2TET O4 55 2.113 2.602 0.043 - 2TET C32 56 2.161 2.673 -0.067 - 2TET C33 57 1.923 2.543 0.169 - 2TET C34 58 1.805 2.590 0.236 - 2TET C35 59 1.784 2.962 0.152 - 2TET C36 60 1.765 3.033 0.269 - 2TET C37 61 1.729 3.167 0.269 - 2TET C38 62 1.713 3.239 0.152 - 2TET C39 63 1.754 3.175 0.032 - 2TET C40 64 1.784 3.038 0.030 - 2TET C41 65 1.757 3.255 -0.101 - 2TET N2 66 1.646 3.210 -0.188 - 2TET C42 67 1.889 3.244 -0.173 - 2TET C43 68 1.611 2.726 0.439 - 2TET C44 69 1.493 2.758 0.506 - 2TET H20 70 1.325 2.884 0.242 - 2TET H21 71 1.536 2.844 0.127 - 2TET H22 72 2.012 2.860 0.051 - 2TET H23 73 2.081 2.696 -0.138 - 2TET H24 74 2.243 2.611 -0.106 - 2TET H25 75 2.204 2.768 -0.033 - 2TET H26 76 1.961 2.442 0.172 - 2TET H27 77 1.744 2.519 0.291 - 2TET H28 78 1.774 2.987 0.367 - 2TET H29 79 1.718 3.223 0.362 - 2TET H30 80 1.698 3.346 0.153 - 2TET H31 81 1.810 2.996 -0.068 - 2TET H32 82 1.750 3.361 -0.072 - 2TET H33 83 1.609 3.115 -0.178 - 2TET H34 84 1.971 3.232 -0.102 - 2TET H35 85 1.909 3.336 -0.230 - 2TET H36 86 1.884 3.164 -0.248 - 2TET H37 87 1.689 2.679 0.497 - 2TET H38 88 1.493 2.748 0.613 - 3TET C45 89 1.576 3.293 -0.266 - 3TET O5 90 1.613 3.412 -0.277 - 3TET C46 91 1.459 3.251 -0.347 - 3TET C47 92 1.404 3.335 -0.449 - 3TET C48 93 1.309 3.289 -0.534 - 3TET C49 94 1.256 3.156 -0.520 - 3TET C50 95 1.148 3.104 -0.610 - 3TET C51 96 1.154 2.978 -0.680 - 3TET C52 97 1.046 2.938 -0.755 - 3TET C53 98 0.932 3.012 -0.769 - 3TET O6 99 0.825 2.962 -0.830 - 3TET C54 100 0.698 3.030 -0.841 - 3TET C55 101 0.927 3.138 -0.704 - 3TET C56 102 1.035 3.184 -0.630 - 3TET C57 103 1.278 2.894 -0.667 - 3TET C58 104 1.268 2.765 -0.621 - 3TET C59 105 1.383 2.679 -0.624 - 3TET C60 106 1.505 2.733 -0.665 - 3TET C61 107 1.516 2.864 -0.704 - 3TET C62 108 1.403 2.946 -0.704 - 3TET C63 109 1.657 2.908 -0.750 - 3TET N3 110 1.686 3.049 -0.713 - 3TET C64 111 1.653 2.897 -0.906 - 3TET C65 112 1.319 3.075 -0.429 - 3TET C66 113 1.416 3.118 -0.341 - 3TET H39 114 1.434 3.439 -0.449 - 3TET H40 115 1.273 3.356 -0.610 - 3TET H41 116 1.044 2.838 -0.798 - 3TET H42 117 0.618 2.966 -0.877 - 3TET H43 118 0.715 3.118 -0.905 - 3TET H44 119 0.666 3.063 -0.741 - 3TET H45 120 0.838 3.202 -0.700 - 3TET H46 121 1.041 3.281 -0.580 - 3TET H47 122 1.176 2.732 -0.573 - 3TET H48 123 1.367 2.576 -0.597 - 3TET H49 124 1.584 2.659 -0.659 - 3TET H50 125 1.418 3.049 -0.739 - 3TET H51 126 1.731 2.843 -0.700 - 3TET H52 127 1.610 3.114 -0.734 - 3TET H53 128 1.575 2.959 -0.950 - 3TET H54 129 1.635 2.791 -0.927 - 3TET H55 130 1.750 2.916 -0.952 - 3TET H56 131 1.291 2.970 -0.423 - 3TET H57 132 1.454 3.040 -0.276 - 4TET C67 133 1.812 3.102 -0.722 - 4TET O7 134 1.904 3.027 -0.743 - 4TET C68 135 1.833 3.247 -0.686 - 4TET C69 136 1.954 3.301 -0.721 - 4TET C70 137 1.975 3.431 -0.684 - 4TET C71 138 1.893 3.505 -0.602 - 4TET C72 139 1.934 3.644 -0.558 - 4TET C73 140 1.856 3.764 -0.576 - 4TET C74 141 1.911 3.889 -0.537 - 4TET C75 142 2.037 3.898 -0.492 - 4TET O8 143 2.080 4.027 -0.463 - 4TET C76 144 2.196 4.042 -0.385 - 4TET C77 145 2.121 3.782 -0.480 - 4TET C78 146 2.066 3.659 -0.513 - 4TET C79 147 1.714 3.760 -0.614 - 4TET C80 148 1.624 3.833 -0.533 - 4TET C81 149 1.491 3.826 -0.566 - 4TET C82 150 1.443 3.759 -0.679 - 4TET C83 151 1.532 3.689 -0.763 - 4TET C84 152 1.668 3.694 -0.729 - 4TET C85 153 1.481 3.600 -0.876 - 4TET N4 154 1.533 3.464 -0.861 - 4TET C86 155 1.511 3.652 -1.017 - 4TET C87 156 1.772 3.449 -0.551 - 4TET C88 157 1.737 3.325 -0.611 - 4TET H58 158 2.025 3.247 -0.783 - 4TET H59 159 2.066 3.475 -0.723 - 4TET H60 160 1.858 3.980 -0.556 - 4TET H61 161 2.185 3.992 -0.289 - 4TET H62 162 2.208 4.150 -0.368 - 4TET H63 163 2.291 4.009 -0.430 - 4TET H64 164 2.218 3.791 -0.434 - 4TET H65 165 2.117 3.564 -0.499 - 4TET H66 166 1.652 3.885 -0.442 - 4TET H67 167 1.423 3.876 -0.498 - 4TET H68 168 1.336 3.754 -0.690 - 4TET H69 169 1.736 3.640 -0.793 - 4TET H70 170 1.373 3.581 -0.875 - 4TET H71 171 1.579 3.436 -0.775 - 4TET H72 172 1.452 3.742 -1.037 - 4TET H73 173 1.484 3.580 -1.096 - 4TET H74 174 1.618 3.674 -1.027 - 4TET H75 175 1.712 3.507 -0.482 - 4TET H76 176 1.642 3.279 -0.582 - 5CAP C89 177 1.829 2.600 0.998 - 5CAP O9 178 1.687 2.574 1.016 - 5CAP H77 179 1.868 2.641 1.091 - 5CAP H78 180 1.853 2.669 0.915 - 5CAP H79 181 1.883 2.506 0.984 - 6CAP C90 182 1.216 3.334 -1.177 - 6CAP C91 183 1.314 3.262 -1.079 - 6CAP C92 184 1.425 3.205 -1.173 - 6CAP C93 185 1.247 3.154 -0.999 - 6CAP O10 186 1.365 3.368 -1.000 - 6CAP C94 187 1.472 3.353 -0.916 - 6CAP O11 188 1.509 3.250 -0.860 - 6CAP H80 189 1.274 3.406 -1.235 - 6CAP H81 190 1.135 3.388 -1.129 - 6CAP H82 191 1.175 3.257 -1.244 - 6CAP H83 192 1.377 3.143 -1.250 - 6CAP H84 193 1.493 3.145 -1.110 - 6CAP H85 194 1.479 3.285 -1.224 - 6CAP H86 195 1.313 3.072 -0.968 - 6CAP H87 196 1.208 3.195 -0.905 - 6CAP H88 197 1.168 3.116 -1.064 - 4.31578 4.31578 4.31578 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54600.0 - 197 - 1TET C1 1 1.653 2.471 0.834 - 1TET O1 2 1.622 2.447 0.716 - 1TET C2 3 1.545 2.456 0.935 - 1TET C3 4 1.565 2.485 1.069 - 1TET C4 5 1.456 2.484 1.161 - 1TET C5 6 1.326 2.454 1.113 - 1TET C6 7 1.206 2.462 1.210 - 1TET C7 8 1.081 2.527 1.177 - 1TET C8 9 0.982 2.523 1.279 - 1TET C9 10 0.997 2.461 1.399 - 1TET O2 11 0.895 2.472 1.485 - 1TET C10 12 0.913 2.443 1.623 - 1TET C11 13 1.127 2.401 1.430 - 1TET C12 14 1.228 2.404 1.335 - 1TET C13 15 1.062 2.600 1.055 - 1TET C14 16 0.943 2.575 0.985 - 1TET C15 17 0.929 2.641 0.863 - 1TET C16 18 1.027 2.728 0.821 - 1TET C17 19 1.143 2.760 0.893 - 1TET C18 20 1.157 2.694 1.016 - 1TET C19 21 1.241 2.859 0.838 - 1TET N1 22 1.295 2.796 0.720 - 1TET C20 23 1.352 2.900 0.939 - 1TET C21 24 1.312 2.423 0.977 - 1TET C22 25 1.418 2.424 0.888 - 1TET H1 26 1.666 2.508 1.102 - 1TET H2 27 1.481 2.524 1.258 - 1TET H3 28 0.891 2.576 1.257 - 1TET H4 29 0.830 2.481 1.683 - 1TET H5 30 1.005 2.492 1.658 - 1TET H6 31 0.930 2.335 1.637 - 1TET H7 32 1.147 2.354 1.526 - 1TET H8 33 1.320 2.355 1.360 - 1TET H9 34 0.867 2.508 1.022 - 1TET H10 35 0.839 2.633 0.801 - 1TET H11 36 1.012 2.780 0.726 - 1TET H12 37 1.245 2.710 1.078 - 1TET H13 38 1.186 2.949 0.808 - 1TET H14 39 1.339 2.707 0.737 - 1TET H15 40 1.420 2.964 0.882 - 1TET H16 41 1.402 2.815 0.983 - 1TET H17 42 1.312 2.960 1.021 - 1TET H18 43 1.214 2.401 0.935 - 1TET H19 44 1.399 2.410 0.782 - 2TET C23 45 1.295 2.851 0.594 - 2TET O3 46 1.231 2.949 0.573 - 2TET C24 47 1.369 2.785 0.481 - 2TET C25 48 1.382 2.852 0.354 - 2TET C26 49 1.445 2.789 0.241 - 2TET C27 50 1.533 2.676 0.261 - 2TET C28 51 1.617 2.624 0.154 - 2TET C29 52 1.701 2.710 0.077 - 2TET C30 53 1.782 2.655 -0.019 - 2TET C31 54 1.762 2.518 -0.062 - 2TET O4 55 1.846 2.462 -0.162 - 2TET C32 56 1.868 2.546 -0.278 - 2TET C33 57 1.684 2.436 0.018 - 2TET C34 58 1.613 2.491 0.129 - 2TET C35 59 1.715 2.863 0.094 - 2TET C36 60 1.731 2.921 0.221 - 2TET C37 61 1.738 3.057 0.231 - 2TET C38 62 1.733 3.138 0.111 - 2TET C39 63 1.712 3.085 -0.015 - 2TET C40 64 1.713 2.940 -0.022 - 2TET C41 65 1.727 3.179 -0.135 - 2TET N2 66 1.655 3.129 -0.249 - 2TET C42 67 1.868 3.194 -0.189 - 2TET C43 68 1.525 2.618 0.390 - 2TET C44 69 1.450 2.669 0.496 - 2TET H20 70 1.326 2.942 0.332 - 2TET H21 71 1.429 2.834 0.144 - 2TET H22 72 1.846 2.715 -0.083 - 2TET H23 73 1.944 2.624 -0.264 - 2TET H24 74 1.773 2.597 -0.301 - 2TET H25 75 1.891 2.472 -0.355 - 2TET H26 76 1.678 2.330 -0.000 - 2TET H27 77 1.557 2.429 0.199 - 2TET H28 78 1.730 2.856 0.307 - 2TET H29 79 1.742 3.115 0.322 - 2TET H30 80 1.730 3.246 0.128 - 2TET H31 81 1.712 2.893 -0.120 - 2TET H32 82 1.687 3.277 -0.107 - 2TET H33 83 1.674 3.034 -0.282 - 2TET H34 84 1.911 3.093 -0.201 - 2TET H35 85 1.931 3.251 -0.122 - 2TET H36 86 1.880 3.234 -0.290 - 2TET H37 87 1.587 2.534 0.421 - 2TET H38 88 1.459 2.616 0.590 - 3TET C45 89 1.545 3.191 -0.298 - 3TET O5 90 1.506 3.300 -0.247 - 3TET C46 91 1.463 3.131 -0.405 - 3TET C47 92 1.366 3.207 -0.476 - 3TET C48 93 1.290 3.152 -0.575 - 3TET C49 94 1.313 3.021 -0.611 - 3TET C50 95 1.220 2.964 -0.718 - 3TET C51 96 1.262 2.883 -0.823 - 3TET C52 97 1.170 2.837 -0.912 - 3TET C53 98 1.033 2.862 -0.904 - 3TET O6 99 0.952 2.820 -1.001 - 3TET C54 100 0.815 2.804 -0.972 - 3TET C55 101 0.985 2.945 -0.799 - 3TET C56 102 1.078 2.990 -0.697 - 3TET C57 103 1.402 2.842 -0.853 - 3TET C58 104 1.430 2.712 -0.890 - 3TET C59 105 1.560 2.677 -0.924 - 3TET C60 106 1.666 2.771 -0.924 - 3TET C61 107 1.637 2.900 -0.888 - 3TET C62 108 1.506 2.934 -0.854 - 3TET C63 109 1.747 2.999 -0.888 - 3TET N3 110 1.719 3.114 -0.807 - 3TET C64 111 1.786 3.041 -1.031 - 3TET C65 112 1.405 2.944 -0.543 - 3TET C66 113 1.476 2.996 -0.441 - 3TET H39 114 1.353 3.314 -0.460 - 3TET H40 115 1.213 3.207 -0.629 - 3TET H41 116 1.194 2.769 -0.994 - 3TET H42 117 0.755 2.759 -1.052 - 3TET H43 118 0.769 2.901 -0.955 - 3TET H44 119 0.797 2.747 -0.880 - 3TET H45 120 0.881 2.975 -0.791 - 3TET H46 121 1.043 3.046 -0.611 - 3TET H47 122 1.350 2.638 -0.887 - 3TET H48 123 1.576 2.571 -0.943 - 3TET H49 124 1.765 2.727 -0.929 - 3TET H50 125 1.480 3.036 -0.828 - 3TET H51 126 1.835 2.949 -0.847 - 3TET H52 127 1.669 3.192 -0.850 - 3TET H53 128 1.871 3.108 -1.050 - 3TET H54 129 1.697 3.088 -1.072 - 3TET H55 130 1.812 2.953 -1.092 - 3TET H56 131 1.415 2.840 -0.575 - 3TET H57 132 1.541 2.932 -0.383 - 4TET C67 133 1.782 3.146 -0.692 - 4TET O7 134 1.876 3.081 -0.650 - 4TET C68 135 1.743 3.274 -0.625 - 4TET C69 136 1.837 3.342 -0.553 - 4TET C70 137 1.794 3.459 -0.484 - 4TET C71 138 1.662 3.513 -0.498 - 4TET C72 139 1.625 3.640 -0.424 - 4TET C73 140 1.566 3.751 -0.488 - 4TET C74 141 1.531 3.859 -0.403 - 4TET C75 142 1.562 3.866 -0.264 - 4TET O8 143 1.552 3.977 -0.184 - 4TET C76 144 1.443 4.065 -0.213 - 4TET C77 145 1.628 3.754 -0.207 - 4TET C78 146 1.658 3.646 -0.286 - 4TET C79 147 1.525 3.755 -0.632 - 4TET C80 148 1.395 3.815 -0.659 - 4TET C81 149 1.350 3.834 -0.791 - 4TET C82 150 1.436 3.801 -0.898 - 4TET C83 151 1.563 3.743 -0.880 - 4TET C84 152 1.607 3.719 -0.743 - 4TET C85 153 1.655 3.711 -0.990 - 4TET N4 154 1.693 3.569 -0.971 - 4TET C86 155 1.787 3.796 -0.982 - 4TET C87 156 1.574 3.445 -0.587 - 4TET C88 157 1.611 3.329 -0.654 - 4TET H58 158 1.936 3.303 -0.530 - 4TET H59 159 1.857 3.521 -0.423 - 4TET H60 160 1.481 3.945 -0.447 - 4TET H61 161 1.464 4.116 -0.308 - 4TET H62 162 1.426 4.139 -0.134 - 4TET H63 163 1.344 4.019 -0.218 - 4TET H64 164 1.661 3.764 -0.105 - 4TET H65 165 1.701 3.557 -0.243 - 4TET H66 166 1.328 3.838 -0.578 - 4TET H67 167 1.258 3.891 -0.802 - 4TET H68 168 1.394 3.816 -0.997 - 4TET H69 169 1.707 3.679 -0.731 - 4TET H70 170 1.607 3.725 -1.087 - 4TET H71 171 1.766 3.544 -0.903 - 4TET H72 172 1.852 3.774 -1.066 - 4TET H73 173 1.841 3.786 -0.888 - 4TET H74 174 1.758 3.902 -0.989 - 4TET H75 175 1.474 3.484 -0.600 - 4TET H76 176 1.536 3.273 -0.707 - 5CAP C89 177 1.871 2.531 0.763 - 5CAP O9 178 1.773 2.522 0.868 - 5CAP H77 179 1.879 2.439 0.704 - 5CAP H78 180 1.972 2.546 0.802 - 5CAP H79 181 1.837 2.610 0.696 - 6CAP C90 182 1.327 3.438 -1.212 - 6CAP C91 183 1.451 3.372 -1.152 - 6CAP C92 184 1.558 3.342 -1.264 - 6CAP C93 185 1.409 3.245 -1.062 - 6CAP O10 186 1.500 3.476 -1.071 - 6CAP C94 187 1.616 3.461 -1.004 - 6CAP O11 188 1.669 3.354 -0.973 - 6CAP H80 189 1.359 3.517 -1.281 - 6CAP H81 190 1.262 3.484 -1.136 - 6CAP H82 191 1.265 3.367 -1.266 - 6CAP H83 192 1.656 3.314 -1.226 - 6CAP H84 193 1.575 3.430 -1.325 - 6CAP H85 194 1.530 3.257 -1.328 - 6CAP H86 195 1.479 3.162 -1.076 - 6CAP H87 196 1.427 3.274 -0.959 - 6CAP H88 197 1.303 3.227 -1.082 - 4.31723 4.31723 4.31723 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54800.0 - 197 - 1TET C1 1 1.583 2.403 0.697 - 1TET O1 2 1.515 2.359 0.605 - 1TET C2 3 1.506 2.459 0.814 - 1TET C3 4 1.568 2.462 0.941 - 1TET C4 5 1.493 2.501 1.050 - 1TET C5 6 1.363 2.546 1.042 - 1TET C6 7 1.288 2.586 1.162 - 1TET C7 8 1.187 2.689 1.163 - 1TET C8 9 1.095 2.694 1.272 - 1TET C9 10 1.110 2.609 1.380 - 1TET O2 11 1.021 2.621 1.482 - 1TET C10 12 0.965 2.506 1.540 - 1TET C11 13 1.212 2.511 1.380 - 1TET C12 14 1.304 2.502 1.276 - 1TET C13 15 1.176 2.792 1.063 - 1TET C14 16 1.057 2.798 0.987 - 1TET C15 17 1.053 2.887 0.877 - 1TET C16 18 1.165 2.963 0.844 - 1TET C17 19 1.281 2.947 0.916 - 1TET C18 20 1.287 2.862 1.023 - 1TET C19 21 1.411 3.017 0.870 - 1TET N1 22 1.462 2.952 0.748 - 1TET C20 23 1.523 3.034 0.969 - 1TET C21 24 1.300 2.543 0.914 - 1TET C22 25 1.371 2.498 0.799 - 1TET H1 26 1.672 2.438 0.959 - 1TET H2 27 1.537 2.500 1.149 - 1TET H3 28 1.017 2.769 1.265 - 1TET H4 29 0.918 2.537 1.633 - 1TET H5 30 1.044 2.435 1.570 - 1TET H6 31 0.887 2.457 1.480 - 1TET H7 32 1.222 2.447 1.467 - 1TET H8 33 1.384 2.429 1.284 - 1TET H9 34 0.966 2.742 1.006 - 1TET H10 35 0.969 2.912 0.812 - 1TET H11 36 1.153 3.028 0.757 - 1TET H12 37 1.382 2.835 1.067 - 1TET H13 38 1.380 3.120 0.845 - 1TET H14 39 1.515 2.866 0.769 - 1TET H15 40 1.614 3.073 0.923 - 1TET H16 41 1.553 2.935 1.004 - 1TET H17 42 1.492 3.097 1.053 - 1TET H18 43 1.194 2.566 0.905 - 1TET H19 44 1.326 2.478 0.702 - 2TET C23 45 1.431 2.978 0.618 - 2TET O3 46 1.370 3.081 0.595 - 2TET C24 47 1.489 2.896 0.513 - 2TET C25 48 1.472 2.933 0.381 - 2TET C26 49 1.518 2.853 0.269 - 2TET C27 50 1.575 2.730 0.295 - 2TET C28 51 1.625 2.648 0.183 - 2TET C29 52 1.702 2.694 0.077 - 2TET C30 53 1.738 2.597 -0.021 - 2TET C31 54 1.701 2.461 -0.012 - 2TET O4 55 1.733 2.352 -0.088 - 2TET C32 56 1.840 2.365 -0.177 - 2TET C33 57 1.623 2.422 0.092 - 2TET C34 58 1.582 2.513 0.190 - 2TET C35 59 1.756 2.826 0.069 - 2TET C36 60 1.828 2.885 0.175 - 2TET C37 61 1.881 3.015 0.165 - 2TET C38 62 1.871 3.089 0.046 - 2TET C39 63 1.812 3.031 -0.067 - 2TET C40 64 1.753 2.899 -0.057 - 2TET C41 65 1.807 3.116 -0.194 - 2TET N2 66 1.711 3.066 -0.284 - 2TET C42 67 1.937 3.118 -0.265 - 2TET C43 68 1.592 2.692 0.430 - 2TET C44 69 1.547 2.768 0.540 - 2TET H20 70 1.420 3.026 0.360 - 2TET H21 71 1.500 2.882 0.166 - 2TET H22 72 1.802 2.631 -0.101 - 2TET H23 73 1.923 2.419 -0.129 - 2TET H24 74 1.817 2.418 -0.270 - 2TET H25 75 1.881 2.269 -0.210 - 2TET H26 76 1.600 2.320 0.121 - 2TET H27 77 1.525 2.479 0.276 - 2TET H28 78 1.828 2.833 0.271 - 2TET H29 79 1.940 3.061 0.245 - 2TET H30 80 1.923 3.184 0.034 - 2TET H31 81 1.700 2.855 -0.140 - 2TET H32 82 1.790 3.221 -0.164 - 2TET H33 83 1.735 3.014 -0.369 - 2TET H34 84 1.932 3.192 -0.345 - 2TET H35 85 1.951 3.017 -0.306 - 2TET H36 86 2.015 3.144 -0.193 - 2TET H37 87 1.638 2.593 0.437 - 2TET H38 88 1.549 2.726 0.640 - 3TET C45 89 1.581 3.109 -0.291 - 3TET O5 90 1.540 3.195 -0.210 - 3TET C46 91 1.495 3.044 -0.383 - 3TET C47 92 1.366 3.090 -0.409 - 3TET C48 93 1.277 3.024 -0.506 - 3TET C49 94 1.316 2.906 -0.568 - 3TET C50 95 1.224 2.835 -0.657 - 3TET C51 96 1.260 2.767 -0.779 - 3TET C52 97 1.159 2.701 -0.851 - 3TET C53 98 1.026 2.694 -0.805 - 3TET O6 99 0.943 2.620 -0.887 - 3TET C54 100 0.809 2.601 -0.848 - 3TET C55 101 0.989 2.764 -0.689 - 3TET C56 102 1.087 2.829 -0.621 - 3TET C57 103 1.397 2.765 -0.835 - 3TET C58 104 1.450 2.649 -0.882 - 3TET C59 105 1.575 2.644 -0.956 - 3TET C60 106 1.651 2.765 -0.955 - 3TET C61 107 1.606 2.883 -0.896 - 3TET C62 108 1.471 2.883 -0.847 - 3TET C63 109 1.696 3.005 -0.891 - 3TET N3 110 1.644 3.120 -0.813 - 3TET C64 111 1.714 3.058 -1.033 - 3TET C65 112 1.447 2.860 -0.541 - 3TET C66 113 1.527 2.924 -0.442 - 3TET H39 114 1.333 3.181 -0.359 - 3TET H40 115 1.180 3.062 -0.532 - 3TET H41 116 1.190 2.640 -0.936 - 3TET H42 117 0.748 2.690 -0.867 - 3TET H43 118 0.802 2.573 -0.742 - 3TET H44 119 0.768 2.514 -0.900 - 3TET H45 120 0.887 2.772 -0.652 - 3TET H46 121 1.064 2.864 -0.521 - 3TET H47 122 1.393 2.558 -0.873 - 3TET H48 123 1.615 2.556 -1.005 - 3TET H49 124 1.751 2.770 -0.998 - 3TET H50 125 1.425 2.972 -0.807 - 3TET H51 126 1.788 2.967 -0.846 - 3TET H52 127 1.570 3.173 -0.859 - 3TET H53 128 1.779 3.146 -1.035 - 3TET H54 129 1.617 3.086 -1.076 - 3TET H55 130 1.758 2.985 -1.102 - 3TET H56 131 1.482 2.767 -0.584 - 3TET H57 132 1.630 2.888 -0.440 - 4TET C67 133 1.679 3.154 -0.679 - 4TET O7 134 1.768 3.085 -0.625 - 4TET C68 135 1.618 3.276 -0.619 - 4TET C69 136 1.674 3.340 -0.509 - 4TET C70 137 1.614 3.448 -0.449 - 4TET C71 138 1.496 3.507 -0.497 - 4TET C72 139 1.423 3.622 -0.431 - 4TET C73 140 1.383 3.739 -0.501 - 4TET C74 141 1.301 3.831 -0.429 - 4TET C75 142 1.270 3.812 -0.297 - 4TET O8 143 1.199 3.911 -0.241 - 4TET C76 144 1.091 3.865 -0.160 - 4TET C77 145 1.322 3.701 -0.234 - 4TET C78 146 1.396 3.601 -0.295 - 4TET C79 147 1.407 3.766 -0.643 - 4TET C80 148 1.305 3.815 -0.723 - 4TET C81 149 1.323 3.850 -0.861 - 4TET C82 150 1.447 3.825 -0.916 - 4TET C83 151 1.550 3.772 -0.836 - 4TET C84 152 1.531 3.746 -0.702 - 4TET C85 153 1.687 3.745 -0.902 - 4TET N4 154 1.704 3.604 -0.881 - 4TET C86 155 1.794 3.814 -0.825 - 4TET C87 156 1.442 3.448 -0.616 - 4TET C88 157 1.499 3.331 -0.669 - 4TET H58 158 1.769 3.308 -0.469 - 4TET H59 159 1.667 3.488 -0.362 - 4TET H60 160 1.256 3.916 -0.478 - 4TET H61 161 1.101 3.765 -0.116 - 4TET H62 162 0.997 3.863 -0.213 - 4TET H63 163 1.080 3.935 -0.077 - 4TET H64 164 1.286 3.688 -0.132 - 4TET H65 165 1.426 3.515 -0.237 - 4TET H66 166 1.207 3.836 -0.679 - 4TET H67 167 1.243 3.901 -0.915 - 4TET H68 168 1.463 3.847 -1.022 - 4TET H69 169 1.615 3.702 -0.648 - 4TET H70 170 1.687 3.779 -1.006 - 4TET H71 171 1.706 3.575 -0.783 - 4TET H72 172 1.893 3.809 -0.871 - 4TET H73 173 1.813 3.777 -0.724 - 4TET H74 174 1.778 3.922 -0.820 - 4TET H75 175 1.354 3.487 -0.664 - 4TET H76 176 1.438 3.289 -0.747 - 5CAP C89 177 1.789 2.375 0.576 - 5CAP O9 178 1.721 2.408 0.697 - 5CAP H77 179 1.721 2.325 0.505 - 5CAP H78 180 1.871 2.306 0.602 - 5CAP H79 181 1.824 2.470 0.536 - 6CAP C90 182 1.463 3.571 -1.261 - 6CAP C91 183 1.532 3.470 -1.174 - 6CAP C92 184 1.624 3.384 -1.265 - 6CAP C93 185 1.435 3.383 -1.096 - 6CAP O10 186 1.615 3.551 -1.086 - 6CAP C94 187 1.666 3.509 -0.972 - 6CAP O11 188 1.683 3.393 -0.940 - 6CAP H80 189 1.389 3.516 -1.320 - 6CAP H81 190 1.533 3.621 -1.328 - 6CAP H82 191 1.414 3.644 -1.195 - 6CAP H83 192 1.567 3.310 -1.324 - 6CAP H84 193 1.684 3.324 -1.196 - 6CAP H85 194 1.688 3.434 -1.338 - 6CAP H86 195 1.394 3.446 -1.015 - 6CAP H87 196 1.356 3.343 -1.158 - 6CAP H88 197 1.491 3.296 -1.060 - 4.30706 4.30706 4.30706 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56000.0 - 197 - 1TET C1 1 1.398 2.847 0.839 - 1TET O1 2 1.376 2.966 0.835 - 1TET C2 3 1.284 2.755 0.844 - 1TET C3 4 1.299 2.611 0.861 - 1TET C4 5 1.193 2.522 0.863 - 1TET C5 6 1.066 2.571 0.838 - 1TET C6 7 0.953 2.476 0.830 - 1TET C7 8 0.947 2.377 0.731 - 1TET C8 9 0.830 2.286 0.723 - 1TET C9 10 0.726 2.309 0.818 - 1TET O2 11 0.617 2.219 0.827 - 1TET C10 12 0.618 2.101 0.745 - 1TET C11 13 0.742 2.402 0.916 - 1TET C12 14 0.851 2.487 0.926 - 1TET C13 15 1.055 2.372 0.629 - 1TET C14 16 1.135 2.259 0.623 - 1TET C15 17 1.245 2.261 0.535 - 1TET C16 18 1.274 2.369 0.451 - 1TET C17 19 1.185 2.475 0.451 - 1TET C18 20 1.080 2.475 0.542 - 1TET C19 21 1.198 2.593 0.360 - 1TET N1 22 1.305 2.580 0.264 - 1TET C20 23 1.220 2.724 0.435 - 1TET C21 24 1.044 2.710 0.832 - 1TET C22 25 1.151 2.799 0.825 - 1TET H1 26 1.398 2.574 0.883 - 1TET H2 27 1.210 2.417 0.882 - 1TET H3 28 0.809 2.214 0.645 - 1TET H4 29 0.718 2.056 0.751 - 1TET H5 30 0.597 2.130 0.642 - 1TET H6 31 0.540 2.035 0.783 - 1TET H7 32 0.667 2.410 0.995 - 1TET H8 33 0.856 2.567 0.999 - 1TET H9 34 1.110 2.176 0.690 - 1TET H10 35 1.303 2.170 0.525 - 1TET H11 36 1.355 2.363 0.379 - 1TET H12 37 1.018 2.563 0.541 - 1TET H13 38 1.103 2.614 0.308 - 1TET H14 39 1.400 2.613 0.280 - 1TET H15 40 1.296 2.704 0.509 - 1TET H16 41 1.135 2.760 0.495 - 1TET H17 42 1.244 2.806 0.367 - 1TET H18 43 0.944 2.750 0.824 - 1TET H19 44 1.136 2.907 0.818 - 2TET C23 45 1.278 2.531 0.137 - 2TET O3 46 1.167 2.498 0.095 - 2TET C24 47 1.399 2.502 0.048 - 2TET C25 48 1.392 2.498 -0.093 - 2TET C26 49 1.511 2.478 -0.173 - 2TET C27 50 1.636 2.446 -0.118 - 2TET C28 51 1.756 2.422 -0.196 - 2TET C29 52 1.886 2.470 -0.158 - 2TET C30 53 1.995 2.426 -0.239 - 2TET C31 54 1.980 2.343 -0.344 - 2TET O4 55 2.084 2.303 -0.429 - 2TET C32 56 2.214 2.358 -0.426 - 2TET C33 57 1.852 2.294 -0.375 - 2TET C34 58 1.737 2.338 -0.308 - 2TET C35 59 1.918 2.575 -0.059 - 2TET C36 60 2.034 2.555 0.031 - 2TET C37 61 2.066 2.651 0.125 - 2TET C38 62 1.984 2.764 0.145 - 2TET C39 63 1.869 2.786 0.062 - 2TET C40 64 1.841 2.690 -0.033 - 2TET C41 65 1.787 2.909 0.085 - 2TET N2 66 1.664 2.908 0.012 - 2TET C42 67 1.863 3.032 0.043 - 2TET C43 68 1.636 2.434 0.023 - 2TET C44 69 1.525 2.471 0.103 - 2TET H20 70 1.299 2.514 -0.146 - 2TET H21 71 1.509 2.475 -0.282 - 2TET H22 72 2.090 2.478 -0.222 - 2TET H23 73 2.286 2.301 -0.485 - 2TET H24 74 2.254 2.354 -0.324 - 2TET H25 75 2.207 2.459 -0.467 - 2TET H26 76 1.838 2.229 -0.460 - 2TET H27 77 1.641 2.295 -0.335 - 2TET H28 78 2.078 2.457 0.021 - 2TET H29 79 2.147 2.631 0.194 - 2TET H30 80 2.014 2.837 0.218 - 2TET H31 81 1.750 2.703 -0.089 - 2TET H32 82 1.769 2.917 0.193 - 2TET H33 83 1.669 2.940 -0.086 - 2TET H34 84 1.885 3.019 -0.064 - 2TET H35 85 1.954 3.049 0.102 - 2TET H36 86 1.801 3.122 0.050 - 2TET H37 87 1.731 2.401 0.065 - 2TET H38 88 1.545 2.470 0.209 - 3TET C45 89 1.545 2.862 0.059 - 3TET O5 90 1.537 2.823 0.177 - 3TET C46 91 1.430 2.864 -0.030 - 3TET C47 92 1.451 2.849 -0.166 - 3TET C48 93 1.346 2.851 -0.258 - 3TET C49 94 1.213 2.866 -0.216 - 3TET C50 95 1.099 2.873 -0.312 - 3TET C51 96 1.096 2.951 -0.427 - 3TET C52 97 0.991 2.930 -0.522 - 3TET C53 98 0.877 2.850 -0.489 - 3TET O6 99 0.783 2.845 -0.586 - 3TET C54 100 0.662 2.759 -0.564 - 3TET C55 101 0.880 2.774 -0.372 - 3TET C56 102 0.988 2.786 -0.283 - 3TET C57 103 1.209 3.043 -0.464 - 3TET C58 104 1.252 3.048 -0.594 - 3TET C59 105 1.360 3.125 -0.633 - 3TET C60 106 1.421 3.211 -0.545 - 3TET C61 107 1.372 3.218 -0.412 - 3TET C62 108 1.270 3.130 -0.373 - 3TET C63 109 1.431 3.306 -0.303 - 3TET N3 110 1.477 3.434 -0.363 - 3TET C64 111 1.557 3.243 -0.236 - 3TET C65 112 1.187 2.878 -0.077 - 3TET C66 113 1.295 2.886 0.013 - 3TET H39 114 1.549 2.838 -0.211 - 3TET H40 115 1.370 2.837 -0.363 - 3TET H41 116 0.984 2.991 -0.611 - 3TET H42 117 0.597 2.763 -0.650 - 3TET H43 118 0.614 2.802 -0.475 - 3TET H44 119 0.696 2.656 -0.552 - 3TET H45 120 0.790 2.724 -0.338 - 3TET H46 121 0.984 2.725 -0.193 - 3TET H47 122 1.197 2.988 -0.665 - 3TET H48 123 1.391 3.122 -0.738 - 3TET H49 124 1.504 3.273 -0.577 - 3TET H50 125 1.233 3.133 -0.270 - 3TET H51 126 1.352 3.321 -0.229 - 3TET H52 127 1.510 3.431 -0.460 - 3TET H53 128 1.592 3.303 -0.151 - 3TET H54 129 1.644 3.239 -0.301 - 3TET H55 130 1.533 3.140 -0.206 - 3TET H56 131 1.085 2.900 -0.045 - 3TET H57 132 1.268 2.896 0.118 - 4TET C67 133 1.499 3.552 -0.293 - 4TET O7 134 1.489 3.548 -0.170 - 4TET C68 135 1.519 3.679 -0.367 - 4TET C69 136 1.568 3.790 -0.299 - 4TET C70 137 1.579 3.916 -0.360 - 4TET C71 138 1.542 3.934 -0.498 - 4TET C72 139 1.557 4.071 -0.567 - 4TET C73 140 1.590 4.094 -0.709 - 4TET C74 141 1.592 4.229 -0.760 - 4TET C75 142 1.547 4.339 -0.684 - 4TET O8 143 1.545 4.464 -0.744 - 4TET C76 144 1.500 4.570 -0.659 - 4TET C77 145 1.520 4.313 -0.547 - 4TET C78 146 1.521 4.182 -0.494 - 4TET C79 147 1.620 3.988 -0.803 - 4TET C80 148 1.565 3.992 -0.937 - 4TET C81 149 1.595 3.895 -1.033 - 4TET C82 150 1.681 3.791 -1.001 - 4TET C83 151 1.734 3.784 -0.869 - 4TET C84 152 1.701 3.881 -0.776 - 4TET C85 153 1.821 3.672 -0.829 - 4TET N4 154 1.780 3.630 -0.695 - 4TET C86 155 1.970 3.716 -0.815 - 4TET C87 156 1.486 3.825 -0.560 - 4TET C88 157 1.475 3.695 -0.494 - 4TET H58 158 1.607 3.780 -0.198 - 4TET H59 159 1.614 4.000 -0.300 - 4TET H60 160 1.618 4.247 -0.864 - 4TET H61 161 1.392 4.560 -0.643 - 4TET H62 162 1.515 4.669 -0.703 - 4TET H63 163 1.556 4.573 -0.565 - 4TET H64 164 1.501 4.399 -0.482 - 4TET H65 165 1.485 4.181 -0.392 - 4TET H66 166 1.502 4.077 -0.962 - 4TET H67 167 1.543 3.889 -1.128 - 4TET H68 168 1.693 3.714 -1.076 - 4TET H69 169 1.744 3.877 -0.677 - 4TET H70 170 1.813 3.588 -0.900 - 4TET H71 171 1.722 3.692 -0.640 - 4TET H72 172 1.985 3.807 -0.756 - 4TET H73 173 2.009 3.743 -0.913 - 4TET H74 174 2.034 3.641 -0.767 - 4TET H75 175 1.446 3.834 -0.661 - 4TET H76 176 1.428 3.618 -0.554 - 5CAP C89 177 1.635 2.880 0.843 - 5CAP O9 178 1.522 2.793 0.872 - 5CAP H77 179 1.671 2.933 0.930 - 5CAP H78 180 1.608 2.945 0.760 - 5CAP H79 181 1.716 2.814 0.809 - 6CAP C90 182 1.999 3.231 -0.750 - 6CAP C91 183 1.929 3.302 -0.638 - 6CAP C92 184 2.041 3.341 -0.532 - 6CAP C93 185 1.834 3.199 -0.569 - 6CAP O10 186 1.863 3.410 -0.702 - 6CAP C94 187 1.804 3.505 -0.632 - 6CAP O11 188 1.761 3.496 -0.518 - 6CAP H80 189 1.934 3.215 -0.837 - 6CAP H81 190 2.037 3.135 -0.712 - 6CAP H82 191 2.082 3.289 -0.790 - 6CAP H83 192 2.001 3.388 -0.442 - 6CAP H84 193 2.100 3.416 -0.584 - 6CAP H85 194 2.109 3.256 -0.517 - 6CAP H86 195 1.800 3.234 -0.472 - 6CAP H87 196 1.746 3.182 -0.632 - 6CAP H88 197 1.884 3.104 -0.545 - 4.31877 4.31877 4.31877 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58200.0 - 197 - 1TET C1 1 2.051 3.095 0.265 - 1TET O1 2 2.137 3.177 0.300 - 1TET C2 3 1.906 3.139 0.263 - 1TET C3 4 1.861 3.260 0.317 - 1TET C4 5 1.723 3.292 0.325 - 1TET C5 6 1.628 3.216 0.264 - 1TET C6 7 1.489 3.265 0.270 - 1TET C7 8 1.427 3.311 0.389 - 1TET C8 9 1.306 3.378 0.381 - 1TET C9 10 1.246 3.412 0.265 - 1TET O2 11 1.144 3.503 0.260 - 1TET C10 12 1.138 3.597 0.157 - 1TET C11 13 1.313 3.367 0.141 - 1TET C12 14 1.427 3.284 0.143 - 1TET C13 15 1.487 3.281 0.526 - 1TET C14 16 1.498 3.383 0.616 - 1TET C15 17 1.535 3.363 0.749 - 1TET C16 18 1.559 3.231 0.794 - 1TET C17 19 1.556 3.121 0.702 - 1TET C18 20 1.520 3.149 0.569 - 1TET C19 21 1.588 2.978 0.745 - 1TET N1 22 1.675 2.913 0.648 - 1TET C20 23 1.460 2.901 0.771 - 1TET C21 24 1.669 3.095 0.205 - 1TET C22 25 1.805 3.055 0.205 - 1TET H1 26 1.935 3.328 0.358 - 1TET H2 27 1.699 3.387 0.371 - 1TET H3 28 1.258 3.413 0.472 - 1TET H4 29 1.111 3.696 0.194 - 1TET H5 30 1.061 3.569 0.085 - 1TET H6 31 1.240 3.618 0.123 - 1TET H7 32 1.274 3.407 0.048 - 1TET H8 33 1.479 3.247 0.055 - 1TET H9 34 1.475 3.484 0.583 - 1TET H10 35 1.532 3.447 0.818 - 1TET H11 36 1.579 3.210 0.900 - 1TET H12 37 1.514 3.066 0.499 - 1TET H13 38 1.638 2.990 0.842 - 1TET H14 39 1.664 2.938 0.550 - 1TET H15 40 1.386 2.912 0.690 - 1TET H16 41 1.415 2.941 0.862 - 1TET H17 42 1.472 2.792 0.780 - 1TET H18 43 1.587 3.038 0.162 - 1TET H19 44 1.829 2.954 0.174 - 2TET C23 45 1.731 2.783 0.671 - 2TET O3 46 1.728 2.735 0.783 - 2TET C24 47 1.796 2.703 0.571 - 2TET C25 48 1.802 2.561 0.590 - 2TET C26 49 1.854 2.479 0.498 - 2TET C27 50 1.909 2.537 0.377 - 2TET C28 51 1.971 2.444 0.276 - 2TET C29 52 1.959 2.445 0.137 - 2TET C30 53 2.008 2.347 0.049 - 2TET C31 54 2.085 2.248 0.106 - 2TET O4 55 2.139 2.158 0.020 - 2TET C32 56 2.242 2.067 0.059 - 2TET C33 57 2.096 2.236 0.245 - 2TET C34 58 2.042 2.329 0.327 - 2TET C35 59 1.888 2.554 0.065 - 2TET C36 60 1.970 2.658 0.010 - 2TET C37 61 1.902 2.760 -0.058 - 2TET C38 62 1.765 2.755 -0.066 - 2TET C39 63 1.686 2.659 -0.014 - 2TET C40 64 1.751 2.550 0.051 - 2TET C41 65 1.535 2.665 -0.026 - 2TET N2 66 1.501 2.694 -0.167 - 2TET C42 67 1.483 2.779 0.061 - 2TET C43 68 1.903 2.676 0.354 - 2TET C44 69 1.845 2.756 0.449 - 2TET H20 70 1.761 2.524 0.683 - 2TET H21 71 1.864 2.373 0.518 - 2TET H22 72 1.992 2.348 -0.057 - 2TET H23 73 2.321 2.121 0.112 - 2TET H24 74 2.289 2.020 -0.029 - 2TET H25 75 2.208 1.988 0.126 - 2TET H26 76 2.143 2.145 0.283 - 2TET H27 77 2.063 2.316 0.433 - 2TET H28 78 2.078 2.658 0.019 - 2TET H29 79 1.956 2.842 -0.104 - 2TET H30 80 1.716 2.828 -0.130 - 2TET H31 81 1.699 2.458 0.077 - 2TET H32 82 1.494 2.568 0.002 - 2TET H33 83 1.481 2.793 -0.185 - 2TET H34 84 1.539 2.780 0.154 - 2TET H35 85 1.376 2.769 0.084 - 2TET H36 86 1.506 2.876 0.015 - 2TET H37 87 1.958 2.719 0.272 - 2TET H38 88 1.838 2.861 0.423 - 3TET C45 89 1.489 2.595 -0.264 - 3TET O5 90 1.494 2.477 -0.228 - 3TET C46 91 1.461 2.620 -0.407 - 3TET C47 92 1.429 2.750 -0.447 - 3TET C48 93 1.395 2.779 -0.577 - 3TET C49 94 1.380 2.674 -0.669 - 3TET C50 95 1.333 2.704 -0.814 - 3TET C51 96 1.392 2.807 -0.899 - 3TET C52 97 1.327 2.833 -1.026 - 3TET C53 98 1.219 2.762 -1.067 - 3TET O6 99 1.173 2.769 -1.194 - 3TET C54 100 1.176 2.896 -1.261 - 3TET C55 101 1.168 2.662 -0.988 - 3TET C56 102 1.221 2.639 -0.864 - 3TET C57 103 1.494 2.902 -0.850 - 3TET C58 104 1.619 2.858 -0.805 - 3TET C59 105 1.708 2.940 -0.739 - 3TET C60 106 1.674 3.075 -0.724 - 3TET C61 107 1.548 3.125 -0.776 - 3TET C62 108 1.465 3.036 -0.842 - 3TET C63 109 1.519 3.275 -0.775 - 3TET N3 110 1.406 3.288 -0.684 - 3TET C64 111 1.476 3.326 -0.908 - 3TET C65 112 1.412 2.543 -0.631 - 3TET C66 113 1.456 2.515 -0.499 - 3TET H39 114 1.438 2.833 -0.376 - 3TET H40 115 1.391 2.887 -0.594 - 3TET H41 116 1.368 2.916 -1.081 - 3TET H42 117 1.110 2.895 -1.348 - 3TET H43 118 1.276 2.917 -1.300 - 3TET H44 119 1.146 2.969 -1.186 - 3TET H45 120 1.077 2.613 -1.022 - 3TET H46 121 1.161 2.559 -0.822 - 3TET H47 122 1.641 2.750 -0.805 - 3TET H48 123 1.793 2.900 -0.686 - 3TET H49 124 1.745 3.138 -0.672 - 3TET H50 125 1.372 3.076 -0.884 - 3TET H51 126 1.608 3.329 -0.738 - 3TET H52 127 1.329 3.222 -0.680 - 3TET H53 128 1.548 3.303 -0.986 - 3TET H54 129 1.462 3.434 -0.906 - 3TET H55 130 1.376 3.282 -0.923 - 3TET H56 131 1.403 2.465 -0.707 - 3TET H57 132 1.484 2.412 -0.477 - 4TET C67 133 1.391 3.398 -0.593 - 4TET O7 134 1.478 3.484 -0.586 - 4TET C68 135 1.259 3.417 -0.530 - 4TET C69 136 1.247 3.474 -0.403 - 4TET C70 137 1.126 3.509 -0.346 - 4TET C71 138 1.007 3.475 -0.417 - 4TET C72 139 0.876 3.505 -0.365 - 4TET C73 140 0.819 3.449 -0.244 - 4TET C74 141 0.689 3.493 -0.213 - 4TET C75 142 0.620 3.585 -0.288 - 4TET O8 143 0.492 3.615 -0.247 - 4TET C76 144 0.405 3.706 -0.311 - 4TET C77 145 0.679 3.638 -0.406 - 4TET C78 146 0.805 3.591 -0.444 - 4TET C79 147 0.888 3.360 -0.147 - 4TET C80 148 0.876 3.371 -0.004 - 4TET C81 149 0.947 3.291 0.086 - 4TET C82 150 1.036 3.200 0.031 - 4TET C83 151 1.047 3.176 -0.103 - 4TET C84 152 0.979 3.266 -0.191 - 4TET C85 153 1.152 3.074 -0.153 - 4TET N4 154 1.266 3.166 -0.175 - 4TET C86 155 1.108 2.995 -0.276 - 4TET C87 156 1.020 3.415 -0.542 - 4TET C88 157 1.139 3.388 -0.603 - 4TET H58 158 1.335 3.491 -0.343 - 4TET H59 159 1.118 3.558 -0.250 - 4TET H60 160 0.636 3.450 -0.129 - 4TET H61 161 0.362 3.657 -0.399 - 4TET H62 162 0.460 3.796 -0.341 - 4TET H63 163 0.322 3.737 -0.249 - 4TET H64 164 0.626 3.719 -0.454 - 4TET H65 165 0.859 3.638 -0.526 - 4TET H66 166 0.797 3.434 0.036 - 4TET H67 167 0.941 3.311 0.193 - 4TET H68 168 1.089 3.136 0.101 - 4TET H69 169 0.984 3.261 -0.300 - 4TET H70 170 1.175 2.998 -0.077 - 4TET H71 171 1.239 3.250 -0.227 - 4TET H72 172 1.131 2.888 -0.269 - 4TET H73 173 1.153 3.049 -0.360 - 4TET H74 174 1.000 3.011 -0.291 - 4TET H75 175 0.934 3.385 -0.601 - 4TET H76 176 1.141 3.356 -0.706 - 5CAP C89 177 2.217 2.926 0.243 - 5CAP O9 178 2.081 2.968 0.229 - 5CAP H77 179 2.224 2.822 0.212 - 5CAP H78 180 2.249 2.944 0.347 - 5CAP H79 181 2.280 2.988 0.179 - 6CAP C90 182 1.657 3.369 -0.299 - 6CAP C91 183 1.612 3.223 -0.258 - 6CAP C92 184 1.696 3.189 -0.135 - 6CAP C93 185 1.647 3.127 -0.370 - 6CAP O10 186 1.471 3.240 -0.238 - 6CAP C94 187 1.400 3.135 -0.190 - 6CAP O11 188 1.437 3.023 -0.173 - 6CAP H80 189 1.636 3.441 -0.220 - 6CAP H81 190 1.617 3.391 -0.399 - 6CAP H82 191 1.765 3.371 -0.314 - 6CAP H83 192 1.804 3.195 -0.151 - 6CAP H84 193 1.662 3.094 -0.091 - 6CAP H85 194 1.672 3.260 -0.055 - 6CAP H86 195 1.651 3.022 -0.342 - 6CAP H87 196 1.572 3.138 -0.448 - 6CAP H88 197 1.742 3.153 -0.417 - 4.33655 4.33655 4.33655 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58400.0 - 197 - 1TET C1 1 2.023 2.878 0.381 - 1TET O1 2 2.061 2.831 0.486 - 1TET C2 3 1.922 2.986 0.386 - 1TET C3 4 1.890 3.054 0.509 - 1TET C4 5 1.803 3.165 0.506 - 1TET C5 6 1.750 3.217 0.386 - 1TET C6 7 1.666 3.336 0.377 - 1TET C7 8 1.562 3.373 0.473 - 1TET C8 9 1.485 3.491 0.459 - 1TET C9 10 1.498 3.573 0.348 - 1TET O2 11 1.404 3.671 0.326 - 1TET C10 12 1.406 3.743 0.210 - 1TET C11 13 1.600 3.540 0.258 - 1TET C12 14 1.684 3.433 0.273 - 1TET C13 15 1.520 3.286 0.585 - 1TET C14 16 1.521 3.332 0.716 - 1TET C15 17 1.491 3.247 0.823 - 1TET C16 18 1.447 3.115 0.791 - 1TET C17 19 1.439 3.071 0.657 - 1TET C18 20 1.475 3.158 0.560 - 1TET C19 21 1.378 2.931 0.629 - 1TET N1 22 1.488 2.845 0.587 - 1TET C20 23 1.272 2.941 0.522 - 1TET C21 24 1.773 3.138 0.271 - 1TET C22 25 1.856 3.024 0.271 - 1TET H1 26 1.933 3.017 0.601 - 1TET H2 27 1.786 3.216 0.600 - 1TET H3 28 1.403 3.510 0.526 - 1TET H4 29 1.495 3.804 0.207 - 1TET H5 30 1.314 3.802 0.201 - 1TET H6 31 1.390 3.682 0.120 - 1TET H7 32 1.612 3.607 0.174 - 1TET H8 33 1.762 3.410 0.202 - 1TET H9 34 1.537 3.437 0.738 - 1TET H10 35 1.489 3.277 0.927 - 1TET H11 36 1.413 3.050 0.870 - 1TET H12 37 1.472 3.126 0.457 - 1TET H13 38 1.330 2.890 0.717 - 1TET H14 39 1.567 2.891 0.544 - 1TET H15 40 1.208 3.028 0.534 - 1TET H16 41 1.203 2.857 0.521 - 1TET H17 42 1.321 2.946 0.424 - 1TET H18 43 1.722 3.172 0.182 - 1TET H19 44 1.872 2.975 0.176 - 2TET C23 45 1.493 2.708 0.581 - 2TET O3 46 1.397 2.655 0.637 - 2TET C24 47 1.589 2.630 0.515 - 2TET C25 48 1.596 2.494 0.527 - 2TET C26 49 1.691 2.417 0.455 - 2TET C27 50 1.778 2.479 0.363 - 2TET C28 51 1.886 2.405 0.288 - 2TET C29 52 1.924 2.438 0.152 - 2TET C30 53 2.019 2.365 0.092 - 2TET C31 54 2.084 2.261 0.153 - 2TET O4 55 2.189 2.204 0.087 - 2TET C32 56 2.197 2.057 0.107 - 2TET C33 57 2.057 2.228 0.287 - 2TET C34 58 1.954 2.297 0.351 - 2TET C35 59 1.859 2.547 0.076 - 2TET C36 60 1.937 2.647 0.006 - 2TET C37 61 1.879 2.757 -0.056 - 2TET C38 62 1.739 2.757 -0.067 - 2TET C39 63 1.657 2.664 -0.010 - 2TET C40 64 1.717 2.560 0.066 - 2TET C41 65 1.506 2.664 -0.032 - 2TET N2 66 1.465 2.698 -0.169 - 2TET C42 67 1.435 2.756 0.058 - 2TET C43 68 1.771 2.622 0.351 - 2TET C44 69 1.674 2.692 0.418 - 2TET H20 70 1.537 2.437 0.598 - 2TET H21 71 1.691 2.310 0.469 - 2TET H22 72 2.059 2.381 -0.007 - 2TET H23 73 2.244 2.029 0.202 - 2TET H24 74 2.263 2.015 0.030 - 2TET H25 75 2.102 2.005 0.102 - 2TET H26 76 2.108 2.149 0.343 - 2TET H27 77 1.918 2.273 0.451 - 2TET H28 78 2.045 2.642 0.005 - 2TET H29 79 1.937 2.834 -0.105 - 2TET H30 80 1.693 2.842 -0.114 - 2TET H31 81 1.647 2.489 0.111 - 2TET H32 82 1.463 2.566 -0.007 - 2TET H33 83 1.440 2.793 -0.194 - 2TET H34 84 1.458 2.734 0.163 - 2TET H35 85 1.329 2.736 0.042 - 2TET H36 86 1.462 2.860 0.038 - 2TET H37 87 1.839 2.678 0.288 - 2TET H38 88 1.669 2.799 0.401 - 3TET C45 89 1.488 2.611 -0.277 - 3TET O5 90 1.540 2.499 -0.264 - 3TET C46 91 1.451 2.659 -0.415 - 3TET C47 92 1.358 2.764 -0.441 - 3TET C48 93 1.341 2.816 -0.568 - 3TET C49 94 1.403 2.757 -0.681 - 3TET C50 95 1.378 2.800 -0.816 - 3TET C51 96 1.443 2.908 -0.879 - 3TET C52 97 1.411 2.930 -1.018 - 3TET C53 98 1.324 2.851 -1.086 - 3TET O6 99 1.295 2.874 -1.222 - 3TET C54 100 1.294 2.763 -1.316 - 3TET C55 101 1.255 2.755 -1.015 - 3TET C56 102 1.279 2.724 -0.885 - 3TET C57 103 1.542 2.998 -0.821 - 3TET C58 104 1.655 2.957 -0.755 - 3TET C59 105 1.740 3.044 -0.690 - 3TET C60 106 1.716 3.182 -0.698 - 3TET C61 107 1.605 3.227 -0.772 - 3TET C62 108 1.519 3.136 -0.824 - 3TET C63 109 1.574 3.382 -0.782 - 3TET N3 110 1.442 3.401 -0.715 - 3TET C64 111 1.563 3.424 -0.928 - 3TET C65 112 1.492 2.647 -0.655 - 3TET C66 113 1.513 2.598 -0.527 - 3TET H39 114 1.300 2.799 -0.356 - 3TET H40 115 1.274 2.899 -0.592 - 3TET H41 116 1.458 3.007 -1.079 - 3TET H42 117 1.397 2.729 -1.329 - 3TET H43 118 1.264 2.793 -1.417 - 3TET H44 119 1.229 2.687 -1.272 - 3TET H45 120 1.187 2.690 -1.071 - 3TET H46 121 1.238 2.634 -0.842 - 3TET H47 122 1.672 2.850 -0.743 - 3TET H48 123 1.829 3.019 -0.634 - 3TET H49 124 1.800 3.242 -0.664 - 3TET H50 125 1.441 3.173 -0.890 - 3TET H51 126 1.653 3.445 -0.740 - 3TET H52 127 1.369 3.340 -0.753 - 3TET H53 128 1.659 3.402 -0.976 - 3TET H54 129 1.545 3.531 -0.933 - 3TET H55 130 1.483 3.371 -0.980 - 3TET H56 131 1.533 2.594 -0.741 - 3TET H57 132 1.585 2.517 -0.525 - 4TET C67 133 1.419 3.467 -0.596 - 4TET O7 134 1.523 3.506 -0.541 - 4TET C68 135 1.286 3.480 -0.536 - 4TET C69 136 1.264 3.505 -0.403 - 4TET C70 137 1.140 3.529 -0.354 - 4TET C71 138 1.023 3.516 -0.431 - 4TET C72 139 0.884 3.549 -0.391 - 4TET C73 140 0.822 3.486 -0.272 - 4TET C74 141 0.692 3.523 -0.238 - 4TET C75 142 0.620 3.611 -0.319 - 4TET O8 143 0.490 3.661 -0.294 - 4TET C76 144 0.434 3.666 -0.163 - 4TET C77 145 0.678 3.662 -0.438 - 4TET C78 146 0.812 3.630 -0.466 - 4TET C79 147 0.887 3.384 -0.186 - 4TET C80 148 0.876 3.382 -0.045 - 4TET C81 149 0.932 3.277 0.031 - 4TET C82 150 1.002 3.178 -0.035 - 4TET C83 151 1.019 3.177 -0.179 - 4TET C84 152 0.957 3.277 -0.250 - 4TET C85 153 1.101 3.067 -0.241 - 4TET N4 154 1.224 3.124 -0.298 - 4TET C86 155 1.025 3.008 -0.359 - 4TET C87 156 1.042 3.479 -0.570 - 4TET C88 157 1.169 3.459 -0.617 - 4TET H58 158 1.354 3.523 -0.346 - 4TET H59 159 1.131 3.557 -0.250 - 4TET H60 160 0.647 3.472 -0.152 - 4TET H61 161 0.384 3.574 -0.130 - 4TET H62 162 0.370 3.755 -0.161 - 4TET H63 163 0.514 3.672 -0.088 - 4TET H64 164 0.616 3.725 -0.502 - 4TET H65 165 0.853 3.680 -0.553 - 4TET H66 166 0.827 3.464 0.008 - 4TET H67 167 0.926 3.275 0.141 - 4TET H68 168 1.053 3.103 0.024 - 4TET H69 169 0.954 3.279 -0.359 - 4TET H70 170 1.123 2.983 -0.174 - 4TET H71 171 1.222 3.217 -0.338 - 4TET H72 172 0.920 3.002 -0.331 - 4TET H73 173 1.062 2.908 -0.379 - 4TET H74 174 1.029 3.061 -0.455 - 4TET H75 175 0.964 3.479 -0.644 - 4TET H76 176 1.184 3.432 -0.721 - 5CAP C89 177 2.176 2.749 0.250 - 5CAP O9 178 2.073 2.853 0.265 - 5CAP H77 179 2.135 2.648 0.263 - 5CAP H78 180 2.248 2.768 0.331 - 5CAP H79 181 2.225 2.757 0.153 - 6CAP C90 182 1.657 3.266 -0.338 - 6CAP C91 183 1.588 3.141 -0.283 - 6CAP C92 184 1.623 3.143 -0.134 - 6CAP C93 185 1.639 3.017 -0.367 - 6CAP O10 186 1.448 3.169 -0.310 - 6CAP C94 187 1.354 3.087 -0.264 - 6CAP O11 188 1.368 2.976 -0.213 - 6CAP H80 189 1.618 3.358 -0.294 - 6CAP H81 190 1.654 3.264 -0.447 - 6CAP H82 191 1.765 3.268 -0.321 - 6CAP H83 192 1.588 3.058 -0.075 - 6CAP H84 193 1.599 3.240 -0.090 - 6CAP H85 194 1.731 3.131 -0.126 - 6CAP H86 195 1.586 3.014 -0.463 - 6CAP H87 196 1.746 3.030 -0.387 - 6CAP H88 197 1.621 2.923 -0.314 - 4.31428 4.31428 4.31428 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58600.0 - 197 - 1TET C1 1 1.913 2.831 0.579 - 1TET O1 2 1.891 2.726 0.639 - 1TET C2 3 1.832 2.951 0.618 - 1TET C3 4 1.743 2.944 0.729 - 1TET C4 5 1.674 3.057 0.769 - 1TET C5 6 1.686 3.177 0.699 - 1TET C6 7 1.611 3.303 0.737 - 1TET C7 8 1.474 3.298 0.783 - 1TET C8 9 1.414 3.411 0.827 - 1TET C9 10 1.478 3.531 0.839 - 1TET O2 11 1.409 3.631 0.900 - 1TET C10 12 1.445 3.759 0.859 - 1TET C11 13 1.615 3.538 0.799 - 1TET C12 14 1.680 3.425 0.749 - 1TET C13 15 1.386 3.182 0.777 - 1TET C14 16 1.316 3.137 0.894 - 1TET C15 17 1.243 3.023 0.892 - 1TET C16 18 1.223 2.955 0.771 - 1TET C17 19 1.269 3.007 0.648 - 1TET C18 20 1.355 3.121 0.653 - 1TET C19 21 1.238 2.946 0.517 - 1TET N1 22 1.360 2.882 0.474 - 1TET C20 23 1.191 3.042 0.412 - 1TET C21 24 1.773 3.184 0.592 - 1TET C22 25 1.851 3.077 0.555 - 1TET H1 26 1.736 2.858 0.794 - 1TET H2 27 1.597 3.040 0.845 - 1TET H3 28 1.314 3.409 0.870 - 1TET H4 29 1.538 3.787 0.908 - 1TET H5 30 1.372 3.825 0.907 - 1TET H6 31 1.447 3.769 0.750 - 1TET H7 32 1.674 3.629 0.795 - 1TET H8 33 1.783 3.436 0.716 - 1TET H9 34 1.330 3.184 0.991 - 1TET H10 35 1.191 2.988 0.981 - 1TET H11 36 1.166 2.863 0.771 - 1TET H12 37 1.401 3.156 0.562 - 1TET H13 38 1.158 2.873 0.528 - 1TET H14 39 1.447 2.894 0.527 - 1TET H15 40 1.116 3.104 0.463 - 1TET H16 41 1.154 2.994 0.322 - 1TET H17 42 1.272 3.111 0.386 - 1TET H18 43 1.777 3.273 0.530 - 1TET H19 44 1.924 3.096 0.477 - 2TET C23 45 1.359 2.764 0.397 - 2TET O3 46 1.252 2.721 0.351 - 2TET C24 47 1.482 2.694 0.370 - 2TET C25 48 1.488 2.557 0.361 - 2TET C26 49 1.608 2.489 0.330 - 2TET C27 50 1.727 2.566 0.315 - 2TET C28 51 1.853 2.497 0.284 - 2TET C29 52 1.917 2.516 0.156 - 2TET C30 53 2.034 2.446 0.125 - 2TET C31 54 2.083 2.354 0.221 - 2TET O4 55 2.196 2.284 0.184 - 2TET C32 56 2.299 2.275 0.291 - 2TET C33 57 2.006 2.321 0.333 - 2TET C34 58 1.895 2.395 0.369 - 2TET C35 59 1.866 2.611 0.060 - 2TET C36 60 1.950 2.716 0.007 - 2TET C37 61 1.911 2.795 -0.098 - 2TET C38 62 1.782 2.785 -0.150 - 2TET C39 63 1.700 2.683 -0.098 - 2TET C40 64 1.741 2.602 0.006 - 2TET C41 65 1.560 2.661 -0.145 - 2TET N2 66 1.548 2.708 -0.285 - 2TET C42 67 1.455 2.730 -0.063 - 2TET C43 68 1.721 2.710 0.327 - 2TET C44 69 1.596 2.768 0.356 - 2TET H20 70 1.402 2.490 0.371 - 2TET H21 71 1.616 2.382 0.321 - 2TET H22 72 2.082 2.453 0.027 - 2TET H23 73 2.383 2.346 0.283 - 2TET H24 74 2.354 2.183 0.270 - 2TET H25 75 2.261 2.271 0.393 - 2TET H26 76 2.031 2.230 0.388 - 2TET H27 77 1.834 2.379 0.457 - 2TET H28 78 2.053 2.724 0.042 - 2TET H29 79 1.982 2.870 -0.131 - 2TET H30 80 1.745 2.855 -0.225 - 2TET H31 81 1.670 2.527 0.042 - 2TET H32 82 1.539 2.554 -0.151 - 2TET H33 83 1.538 2.808 -0.303 - 2TET H34 84 1.476 2.720 0.044 - 2TET H35 85 1.358 2.680 -0.075 - 2TET H36 86 1.444 2.838 -0.078 - 2TET H37 87 1.815 2.760 0.310 - 2TET H38 88 1.592 2.876 0.372 - 3TET C45 89 1.596 2.637 -0.402 - 3TET O5 90 1.624 2.516 -0.388 - 3TET C46 91 1.566 2.683 -0.537 - 3TET C47 92 1.504 2.806 -0.561 - 3TET C48 93 1.459 2.844 -0.690 - 3TET C49 94 1.480 2.757 -0.797 - 3TET C50 95 1.426 2.793 -0.929 - 3TET C51 96 1.447 2.918 -0.989 - 3TET C52 97 1.380 2.955 -1.109 - 3TET C53 98 1.302 2.863 -1.180 - 3TET O6 99 1.250 2.915 -1.299 - 3TET C54 100 1.158 2.841 -1.373 - 3TET C55 101 1.285 2.736 -1.125 - 3TET C56 102 1.337 2.703 -1.001 - 3TET C57 103 1.541 3.016 -0.937 - 3TET C58 104 1.663 2.967 -0.901 - 3TET C59 105 1.762 3.056 -0.852 - 3TET C60 106 1.741 3.193 -0.846 - 3TET C61 107 1.611 3.244 -0.887 - 3TET C62 108 1.522 3.154 -0.941 - 3TET C63 109 1.579 3.390 -0.868 - 3TET N3 110 1.443 3.402 -0.825 - 3TET C64 111 1.613 3.472 -0.990 - 3TET C65 112 1.554 2.634 -0.778 - 3TET C66 113 1.595 2.598 -0.650 - 3TET H39 114 1.493 2.871 -0.475 - 3TET H40 115 1.408 2.939 -0.695 - 3TET H41 116 1.392 3.052 -1.155 - 3TET H42 117 1.194 2.745 -1.411 - 3TET H43 118 1.131 2.895 -1.465 - 3TET H44 119 1.073 2.820 -1.308 - 3TET H45 120 1.220 2.669 -1.182 - 3TET H46 121 1.316 2.602 -0.967 - 3TET H47 122 1.688 2.862 -0.907 - 3TET H48 123 1.861 3.017 -0.834 - 3TET H49 124 1.816 3.262 -0.811 - 3TET H50 125 1.428 3.195 -0.975 - 3TET H51 126 1.647 3.431 -0.793 - 3TET H52 127 1.363 3.380 -0.883 - 3TET H53 128 1.718 3.481 -1.019 - 3TET H54 129 1.584 3.577 -0.974 - 3TET H55 130 1.561 3.441 -1.081 - 3TET H56 131 1.562 2.562 -0.860 - 3TET H57 132 1.637 2.499 -0.635 - 4TET C67 133 1.403 3.451 -0.700 - 4TET O7 134 1.482 3.509 -0.635 - 4TET C68 135 1.261 3.444 -0.652 - 4TET C69 136 1.216 3.527 -0.547 - 4TET C70 137 1.091 3.506 -0.479 - 4TET C71 138 0.996 3.411 -0.522 - 4TET C72 139 0.866 3.399 -0.465 - 4TET C73 140 0.842 3.374 -0.328 - 4TET C74 141 0.712 3.385 -0.280 - 4TET C75 142 0.602 3.413 -0.362 - 4TET O8 143 0.481 3.412 -0.305 - 4TET C76 144 0.365 3.429 -0.393 - 4TET C77 145 0.627 3.426 -0.500 - 4TET C78 146 0.757 3.424 -0.550 - 4TET C79 147 0.952 3.347 -0.237 - 4TET C80 148 0.967 3.410 -0.113 - 4TET C81 149 1.070 3.384 -0.029 - 4TET C82 150 1.154 3.276 -0.063 - 4TET C83 151 1.147 3.214 -0.186 - 4TET C84 152 1.042 3.249 -0.270 - 4TET C85 153 1.252 3.108 -0.222 - 4TET N4 154 1.356 3.176 -0.302 - 4TET C86 155 1.189 2.993 -0.301 - 4TET C87 156 1.040 3.327 -0.627 - 4TET C88 157 1.171 3.341 -0.691 - 4TET H58 158 1.277 3.610 -0.516 - 4TET H59 159 1.066 3.574 -0.399 - 4TET H60 160 0.690 3.376 -0.174 - 4TET H61 161 0.370 3.525 -0.445 - 4TET H62 162 0.269 3.429 -0.342 - 4TET H63 163 0.369 3.338 -0.454 - 4TET H64 164 0.548 3.463 -0.564 - 4TET H65 165 0.774 3.444 -0.656 - 4TET H66 166 0.904 3.495 -0.093 - 4TET H67 167 1.075 3.452 0.055 - 4TET H68 168 1.224 3.240 0.013 - 4TET H69 169 1.027 3.196 -0.364 - 4TET H70 170 1.297 3.075 -0.129 - 4TET H71 171 1.352 3.277 -0.309 - 4TET H72 172 1.161 3.028 -0.400 - 4TET H73 173 1.103 2.952 -0.246 - 4TET H74 174 1.264 2.914 -0.310 - 4TET H75 175 0.969 3.258 -0.670 - 4TET H76 176 1.206 3.269 -0.764 - 5CAP C89 177 2.081 2.730 0.444 - 5CAP O9 178 1.999 2.841 0.469 - 5CAP H77 179 2.126 2.752 0.346 - 5CAP H78 180 2.031 2.632 0.442 - 5CAP H79 181 2.155 2.716 0.522 - 6CAP C90 182 1.753 3.306 -0.485 - 6CAP C91 183 1.706 3.189 -0.402 - 6CAP C92 184 1.790 3.190 -0.279 - 6CAP C93 185 1.733 3.059 -0.480 - 6CAP O10 186 1.569 3.225 -0.377 - 6CAP C94 187 1.486 3.139 -0.316 - 6CAP O11 188 1.514 3.026 -0.288 - 6CAP H80 189 1.754 3.399 -0.428 - 6CAP H81 190 1.686 3.315 -0.572 - 6CAP H82 191 1.856 3.286 -0.518 - 6CAP H83 192 1.778 3.287 -0.230 - 6CAP H84 193 1.896 3.170 -0.301 - 6CAP H85 194 1.759 3.113 -0.209 - 6CAP H86 195 1.646 3.039 -0.545 - 6CAP H87 196 1.820 3.062 -0.546 - 6CAP H88 197 1.746 2.972 -0.415 - 4.31451 4.31451 4.31451 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 59400.0 - 197 - 1TET C1 1 1.785 2.948 0.448 - 1TET O1 2 1.848 2.838 0.459 - 1TET C2 3 1.710 2.999 0.562 - 1TET C3 4 1.677 2.917 0.670 - 1TET C4 5 1.610 2.963 0.784 - 1TET C5 6 1.566 3.096 0.789 - 1TET C6 7 1.512 3.156 0.913 - 1TET C7 8 1.413 3.085 0.990 - 1TET C8 9 1.368 3.147 1.109 - 1TET C9 10 1.412 3.275 1.153 - 1TET O2 11 1.354 3.327 1.264 - 1TET C10 12 1.328 3.471 1.271 - 1TET C11 13 1.505 3.339 1.070 - 1TET C12 14 1.553 3.281 0.959 - 1TET C13 15 1.353 2.955 0.949 - 1TET C14 16 1.343 2.856 1.056 - 1TET C15 17 1.290 2.729 1.025 - 1TET C16 18 1.247 2.697 0.895 - 1TET C17 19 1.254 2.796 0.790 - 1TET C18 20 1.303 2.927 0.821 - 1TET C19 21 1.199 2.764 0.647 - 1TET N1 22 1.301 2.724 0.552 - 1TET C20 23 1.115 2.872 0.583 - 1TET C21 24 1.590 3.179 0.676 - 1TET C22 25 1.657 3.135 0.559 - 1TET H1 26 1.706 2.813 0.677 - 1TET H2 27 1.590 2.896 0.867 - 1TET H3 28 1.290 3.097 1.167 - 1TET H4 29 1.223 3.488 1.300 - 1TET H5 30 1.340 3.527 1.178 - 1TET H6 31 1.399 3.508 1.345 - 1TET H7 32 1.544 3.436 1.097 - 1TET H8 33 1.628 3.332 0.898 - 1TET H9 34 1.366 2.879 1.159 - 1TET H10 35 1.293 2.653 1.104 - 1TET H11 36 1.202 2.598 0.883 - 1TET H12 37 1.298 3.004 0.745 - 1TET H13 38 1.134 2.679 0.667 - 1TET H14 39 1.397 2.744 0.583 - 1TET H15 40 1.047 2.918 0.656 - 1TET H16 41 1.051 2.833 0.503 - 1TET H17 42 1.181 2.948 0.542 - 1TET H18 43 1.562 3.284 0.679 - 1TET H19 44 1.677 3.199 0.474 - 2TET C23 45 1.289 2.630 0.452 - 2TET O3 46 1.172 2.587 0.442 - 2TET C24 47 1.408 2.569 0.386 - 2TET C25 48 1.393 2.452 0.311 - 2TET C26 49 1.499 2.393 0.243 - 2TET C27 50 1.625 2.453 0.251 - 2TET C28 51 1.745 2.390 0.193 - 2TET C29 52 1.806 2.454 0.084 - 2TET C30 53 1.928 2.407 0.037 - 2TET C31 54 1.978 2.286 0.084 - 2TET O4 55 2.095 2.244 0.030 - 2TET C32 56 2.163 2.138 0.102 - 2TET C33 57 1.903 2.209 0.185 - 2TET C34 58 1.785 2.263 0.234 - 2TET C35 59 1.760 2.584 0.027 - 2TET C36 60 1.839 2.696 0.006 - 2TET C37 61 1.788 2.810 -0.062 - 2TET C38 62 1.661 2.806 -0.119 - 2TET C39 63 1.579 2.695 -0.098 - 2TET C40 64 1.634 2.585 -0.034 - 2TET C41 65 1.443 2.693 -0.159 - 2TET N2 66 1.443 2.727 -0.303 - 2TET C42 67 1.347 2.788 -0.097 - 2TET C43 68 1.645 2.574 0.330 - 2TET C44 69 1.537 2.627 0.397 - 2TET H20 70 1.298 2.400 0.309 - 2TET H21 71 1.489 2.306 0.179 - 2TET H22 72 1.981 2.460 -0.043 - 2TET H23 73 2.179 2.163 0.208 - 2TET H24 74 2.259 2.109 0.058 - 2TET H25 75 2.101 2.048 0.095 - 2TET H26 76 1.946 2.115 0.219 - 2TET H27 77 1.735 2.214 0.317 - 2TET H28 78 1.942 2.696 0.040 - 2TET H29 79 1.854 2.895 -0.076 - 2TET H30 80 1.615 2.892 -0.169 - 2TET H31 81 1.567 2.500 -0.019 - 2TET H32 82 1.404 2.593 -0.144 - 2TET H33 83 1.466 2.823 -0.327 - 2TET H34 84 1.360 2.782 0.012 - 2TET H35 85 1.248 2.755 -0.129 - 2TET H36 86 1.368 2.892 -0.125 - 2TET H37 87 1.739 2.626 0.336 - 2TET H38 88 1.553 2.716 0.457 - 3TET C45 89 1.435 2.642 -0.414 - 3TET O5 90 1.417 2.525 -0.388 - 3TET C46 91 1.439 2.686 -0.553 - 3TET C47 92 1.453 2.818 -0.583 - 3TET C48 93 1.459 2.870 -0.720 - 3TET C49 94 1.458 2.774 -0.825 - 3TET C50 95 1.451 2.814 -0.964 - 3TET C51 96 1.540 2.906 -1.026 - 3TET C52 97 1.521 2.939 -1.158 - 3TET C53 98 1.419 2.889 -1.236 - 3TET O6 99 1.414 2.923 -1.364 - 3TET C54 100 1.326 2.855 -1.453 - 3TET C55 101 1.323 2.803 -1.175 - 3TET C56 102 1.345 2.769 -1.041 - 3TET C57 103 1.643 2.980 -0.952 - 3TET C58 104 1.748 2.917 -0.878 - 3TET C59 105 1.843 2.994 -0.821 - 3TET C60 106 1.834 3.134 -0.824 - 3TET C61 107 1.728 3.202 -0.885 - 3TET C62 108 1.638 3.120 -0.951 - 3TET C63 109 1.713 3.361 -0.878 - 3TET N3 110 1.591 3.397 -0.808 - 3TET C64 111 1.720 3.432 -1.015 - 3TET C65 112 1.432 2.640 -0.799 - 3TET C66 113 1.430 2.599 -0.666 - 3TET H39 114 1.456 2.888 -0.501 - 3TET H40 115 1.470 2.976 -0.742 - 3TET H41 116 1.589 3.009 -1.204 - 3TET H42 117 1.323 2.748 -1.431 - 3TET H43 118 1.371 2.870 -1.552 - 3TET H44 119 1.225 2.895 -1.460 - 3TET H45 120 1.234 2.776 -1.231 - 3TET H46 121 1.278 2.702 -0.986 - 3TET H47 122 1.749 2.809 -0.865 - 3TET H48 123 1.930 2.941 -0.780 - 3TET H49 124 1.910 3.190 -0.772 - 3TET H50 125 1.556 3.163 -1.009 - 3TET H51 126 1.799 3.401 -0.824 - 3TET H52 127 1.504 3.353 -0.836 - 3TET H53 128 1.823 3.428 -1.051 - 3TET H54 129 1.686 3.534 -0.999 - 3TET H55 130 1.658 3.384 -1.092 - 3TET H56 131 1.422 2.569 -0.880 - 3TET H57 132 1.418 2.492 -0.650 - 4TET C67 133 1.584 3.490 -0.703 - 4TET O7 134 1.687 3.541 -0.664 - 4TET C68 135 1.458 3.540 -0.657 - 4TET C69 136 1.437 3.563 -0.521 - 4TET C70 137 1.316 3.615 -0.481 - 4TET C71 138 1.202 3.630 -0.565 - 4TET C72 139 1.073 3.673 -0.502 - 4TET C73 140 1.023 3.629 -0.375 - 4TET C74 141 0.900 3.686 -0.332 - 4TET C75 142 0.825 3.777 -0.404 - 4TET O8 143 0.707 3.820 -0.358 - 4TET C76 144 0.693 3.965 -0.366 - 4TET C77 145 0.877 3.818 -0.529 - 4TET C78 146 1.002 3.766 -0.577 - 4TET C79 147 1.076 3.516 -0.294 - 4TET C80 148 1.070 3.516 -0.153 - 4TET C81 149 1.110 3.410 -0.075 - 4TET C82 150 1.170 3.305 -0.130 - 4TET C83 151 1.189 3.299 -0.271 - 4TET C84 152 1.131 3.401 -0.347 - 4TET C85 153 1.254 3.183 -0.334 - 4TET N4 154 1.381 3.235 -0.395 - 4TET C86 155 1.178 3.111 -0.449 - 4TET C87 156 1.224 3.611 -0.703 - 4TET C88 157 1.355 3.568 -0.748 - 4TET H58 158 1.525 3.562 -0.458 - 4TET H59 159 1.311 3.628 -0.373 - 4TET H60 160 0.854 3.663 -0.237 - 4TET H61 161 0.786 4.023 -0.359 - 4TET H62 162 0.635 3.991 -0.278 - 4TET H63 163 0.638 3.989 -0.457 - 4TET H64 164 0.821 3.890 -0.588 - 4TET H65 165 1.035 3.805 -0.672 - 4TET H66 166 1.018 3.592 -0.096 - 4TET H67 167 1.102 3.422 0.033 - 4TET H68 168 1.212 3.224 -0.071 - 4TET H69 169 1.129 3.382 -0.455 - 4TET H70 170 1.274 3.108 -0.257 - 4TET H71 171 1.377 3.316 -0.455 - 4TET H72 172 1.179 3.172 -0.539 - 4TET H73 173 1.075 3.095 -0.420 - 4TET H74 174 1.229 3.020 -0.483 - 4TET H75 175 1.150 3.636 -0.778 - 4TET H76 176 1.382 3.558 -0.852 - 5CAP C89 177 1.829 2.968 0.215 - 5CAP O9 178 1.781 3.024 0.334 - 5CAP H77 179 1.793 3.034 0.137 - 5CAP H78 180 1.786 2.868 0.204 - 5CAP H79 181 1.938 2.976 0.221 - 6CAP C90 182 1.813 3.294 -0.474 - 6CAP C91 183 1.735 3.179 -0.419 - 6CAP C92 184 1.778 3.145 -0.275 - 6CAP C93 185 1.746 3.055 -0.506 - 6CAP O10 186 1.600 3.233 -0.421 - 6CAP C94 187 1.498 3.165 -0.379 - 6CAP O11 188 1.501 3.056 -0.332 - 6CAP H80 189 1.922 3.286 -0.460 - 6CAP H81 190 1.776 3.380 -0.417 - 6CAP H82 191 1.802 3.318 -0.579 - 6CAP H83 192 1.728 3.057 -0.236 - 6CAP H84 193 1.750 3.230 -0.211 - 6CAP H85 194 1.886 3.130 -0.267 - 6CAP H86 195 1.708 2.965 -0.459 - 6CAP H87 196 1.686 3.082 -0.593 - 6CAP H88 197 1.851 3.038 -0.530 - 4.33891 4.33891 4.33891 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60400.0 - 197 - 1TET C1 1 1.544 2.374 0.322 - 1TET O1 2 1.477 2.387 0.223 - 1TET C2 3 1.474 2.333 0.448 - 1TET C3 4 1.519 2.372 0.579 - 1TET C4 5 1.453 2.337 0.697 - 1TET C5 6 1.334 2.264 0.689 - 1TET C6 7 1.252 2.224 0.809 - 1TET C7 8 1.112 2.220 0.805 - 1TET C8 9 1.048 2.167 0.918 - 1TET C9 10 1.112 2.132 1.032 - 1TET O2 11 1.035 2.069 1.133 - 1TET C10 12 1.091 1.977 1.227 - 1TET C11 13 1.254 2.146 1.038 - 1TET C12 14 1.324 2.194 0.930 - 1TET C13 15 1.026 2.268 0.696 - 1TET C14 16 0.931 2.186 0.639 - 1TET C15 17 0.856 2.227 0.531 - 1TET C16 18 0.863 2.357 0.477 - 1TET C17 19 0.966 2.439 0.525 - 1TET C18 20 1.035 2.395 0.641 - 1TET C19 21 0.996 2.569 0.457 - 1TET N1 22 1.146 2.572 0.450 - 1TET C20 23 0.949 2.681 0.553 - 1TET C21 24 1.288 2.224 0.555 - 1TET C22 25 1.357 2.257 0.437 - 1TET H1 26 1.607 2.435 0.580 - 1TET H2 27 1.496 2.377 0.788 - 1TET H3 28 0.940 2.152 0.919 - 1TET H4 29 1.155 2.033 1.296 - 1TET H5 30 1.152 1.900 1.180 - 1TET H6 31 1.012 1.934 1.288 - 1TET H7 32 1.302 2.112 1.130 - 1TET H8 33 1.432 2.201 0.939 - 1TET H9 34 0.932 2.084 0.675 - 1TET H10 35 0.790 2.148 0.496 - 1TET H11 36 0.798 2.376 0.392 - 1TET H12 37 1.112 2.458 0.684 - 1TET H13 38 0.951 2.586 0.358 - 1TET H14 39 1.202 2.523 0.520 - 1TET H15 40 0.854 2.652 0.600 - 1TET H16 41 0.940 2.772 0.492 - 1TET H17 42 1.020 2.691 0.636 - 1TET H18 43 1.197 2.166 0.543 - 1TET H19 44 1.322 2.222 0.340 - 2TET C23 45 1.212 2.653 0.358 - 2TET O3 46 1.147 2.695 0.263 - 2TET C24 47 1.357 2.692 0.378 - 2TET C25 48 1.431 2.750 0.270 - 2TET C26 49 1.565 2.800 0.291 - 2TET C27 50 1.630 2.786 0.410 - 2TET C28 51 1.770 2.826 0.433 - 2TET C29 52 1.822 2.952 0.389 - 2TET C30 53 1.967 2.970 0.405 - 2TET C31 54 2.053 2.884 0.468 - 2TET O4 55 2.192 2.906 0.489 - 2TET C32 56 2.249 3.026 0.433 - 2TET C33 57 1.992 2.763 0.508 - 2TET C34 58 1.856 2.726 0.485 - 2TET C35 59 1.739 3.059 0.331 - 2TET C36 60 1.619 3.091 0.391 - 2TET C37 61 1.532 3.188 0.337 - 2TET C38 62 1.574 3.261 0.228 - 2TET C39 63 1.695 3.236 0.159 - 2TET C40 64 1.778 3.136 0.217 - 2TET C41 65 1.722 3.320 0.032 - 2TET N2 66 1.611 3.298 -0.055 - 2TET C42 67 1.841 3.279 -0.035 - 2TET C43 68 1.560 2.717 0.512 - 2TET C44 69 1.425 2.678 0.493 - 2TET H20 70 1.385 2.748 0.172 - 2TET H21 71 1.613 2.851 0.208 - 2TET H22 72 2.003 3.066 0.369 - 2TET H23 73 2.243 3.013 0.324 - 2TET H24 74 2.353 3.040 0.465 - 2TET H25 75 2.189 3.111 0.463 - 2TET H26 76 2.046 2.695 0.573 - 2TET H27 77 1.821 2.631 0.525 - 2TET H28 78 1.588 3.044 0.484 - 2TET H29 79 1.437 3.215 0.383 - 2TET H30 80 1.506 3.334 0.185 - 2TET H31 81 1.871 3.113 0.165 - 2TET H32 82 1.731 3.420 0.074 - 2TET H33 83 1.561 3.211 -0.057 - 2TET H34 84 1.864 3.342 -0.121 - 2TET H35 85 1.840 3.174 -0.068 - 2TET H36 86 1.926 3.290 0.033 - 2TET H37 87 1.597 2.704 0.613 - 2TET H38 88 1.376 2.633 0.578 - 3TET C45 89 1.574 3.398 -0.148 - 3TET O5 90 1.649 3.494 -0.170 - 3TET C46 91 1.441 3.385 -0.218 - 3TET C47 92 1.408 3.466 -0.327 - 3TET C48 93 1.288 3.446 -0.395 - 3TET C49 94 1.201 3.348 -0.355 - 3TET C50 95 1.069 3.330 -0.428 - 3TET C51 96 1.023 3.206 -0.484 - 3TET C52 97 0.894 3.204 -0.535 - 3TET C53 98 0.815 3.317 -0.546 - 3TET O6 99 0.703 3.296 -0.605 - 3TET C54 100 0.604 3.404 -0.626 - 3TET C55 101 0.863 3.436 -0.496 - 3TET C56 102 0.987 3.443 -0.433 - 3TET C57 103 1.099 3.087 -0.475 - 3TET C58 104 1.048 2.968 -0.413 - 3TET C59 105 1.117 2.846 -0.410 - 3TET C60 106 1.253 2.849 -0.452 - 3TET C61 107 1.308 2.964 -0.513 - 3TET C62 108 1.231 3.081 -0.524 - 3TET C63 109 1.453 2.949 -0.570 - 3TET N3 110 1.518 3.075 -0.585 - 3TET C64 111 1.465 2.874 -0.708 - 3TET C65 112 1.237 3.259 -0.254 - 3TET C66 113 1.360 3.275 -0.185 - 3TET H39 114 1.476 3.543 -0.362 - 3TET H40 115 1.275 3.497 -0.491 - 3TET H41 116 0.855 3.111 -0.574 - 3TET H42 117 0.511 3.366 -0.671 - 3TET H43 118 0.652 3.483 -0.684 - 3TET H44 119 0.580 3.452 -0.532 - 3TET H45 120 0.802 3.527 -0.505 - 3TET H46 121 1.021 3.537 -0.391 - 3TET H47 122 0.950 2.978 -0.369 - 3TET H48 123 1.071 2.763 -0.356 - 3TET H49 124 1.318 2.764 -0.436 - 3TET H50 125 1.274 3.167 -0.575 - 3TET H51 126 1.510 2.885 -0.501 - 3TET H52 127 1.522 3.112 -0.681 - 3TET H53 128 1.558 2.821 -0.720 - 3TET H54 129 1.448 2.948 -0.786 - 3TET H55 130 1.383 2.802 -0.716 - 3TET H56 131 1.168 3.181 -0.223 - 3TET H57 132 1.380 3.195 -0.115 - 4TET C67 133 1.574 3.146 -0.486 - 4TET O7 134 1.594 3.089 -0.379 - 4TET C68 135 1.620 3.282 -0.506 - 4TET C69 136 1.741 3.327 -0.444 - 4TET C70 137 1.784 3.455 -0.468 - 4TET C71 138 1.714 3.546 -0.550 - 4TET C72 139 1.744 3.690 -0.563 - 4TET C73 140 1.782 3.755 -0.688 - 4TET C74 141 1.811 3.890 -0.677 - 4TET C75 142 1.815 3.964 -0.557 - 4TET O8 143 1.854 4.093 -0.541 - 4TET C76 144 1.920 4.152 -0.652 - 4TET C77 145 1.778 3.900 -0.442 - 4TET C78 146 1.747 3.767 -0.447 - 4TET C79 147 1.792 3.696 -0.815 - 4TET C80 148 1.729 3.744 -0.937 - 4TET C81 149 1.724 3.667 -1.051 - 4TET C82 150 1.790 3.549 -1.059 - 4TET C83 151 1.857 3.501 -0.949 - 4TET C84 152 1.857 3.574 -0.826 - 4TET C85 153 1.910 3.357 -0.965 - 4TET N4 154 1.825 3.273 -0.889 - 4TET C86 155 2.055 3.344 -0.920 - 4TET C87 156 1.607 3.497 -0.621 - 4TET C88 157 1.561 3.365 -0.603 - 4TET H58 158 1.786 3.257 -0.375 - 4TET H59 159 1.873 3.494 -0.420 - 4TET H60 160 1.845 3.934 -0.771 - 4TET H61 161 1.938 4.258 -0.631 - 4TET H62 162 1.856 4.152 -0.739 - 4TET H63 163 2.010 4.098 -0.681 - 4TET H64 164 1.773 3.951 -0.346 - 4TET H65 165 1.712 3.716 -0.357 - 4TET H66 166 1.669 3.835 -0.934 - 4TET H67 167 1.662 3.700 -1.134 - 4TET H68 168 1.786 3.483 -1.145 - 4TET H69 169 1.893 3.530 -0.734 - 4TET H70 170 1.925 3.324 -1.068 - 4TET H71 171 1.841 3.252 -0.790 - 4TET H72 172 2.122 3.405 -0.981 - 4TET H73 173 2.083 3.240 -0.936 - 4TET H74 174 2.057 3.370 -0.814 - 4TET H75 175 1.565 3.563 -0.696 - 4TET H76 176 1.477 3.325 -0.659 - 5CAP C89 177 1.737 2.464 0.216 - 5CAP O9 178 1.680 2.399 0.334 - 5CAP H77 179 1.737 2.390 0.135 - 5CAP H78 180 1.838 2.494 0.244 - 5CAP H79 181 1.684 2.555 0.190 - 6CAP C90 182 1.511 3.296 -1.232 - 6CAP C91 183 1.514 3.246 -1.086 - 6CAP C92 184 1.476 3.100 -1.097 - 6CAP C93 185 1.417 3.338 -1.009 - 6CAP O10 186 1.651 3.272 -1.049 - 6CAP C94 187 1.700 3.233 -0.929 - 6CAP O11 188 1.641 3.165 -0.845 - 6CAP H80 189 1.411 3.284 -1.275 - 6CAP H81 190 1.587 3.251 -1.295 - 6CAP H82 191 1.539 3.401 -1.235 - 6CAP H83 192 1.549 3.051 -1.164 - 6CAP H84 193 1.377 3.083 -1.140 - 6CAP H85 194 1.482 3.049 -1.001 - 6CAP H86 195 1.450 3.443 -1.016 - 6CAP H87 196 1.320 3.327 -1.058 - 6CAP H88 197 1.402 3.307 -0.906 - 4.31609 4.31609 4.31609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60600.0 - 197 - 1TET C1 1 1.468 1.773 1.016 - 1TET O1 2 1.473 1.658 1.060 - 1TET C2 3 1.417 1.883 1.102 - 1TET C3 4 1.425 2.016 1.073 - 1TET C4 5 1.388 2.109 1.166 - 1TET C5 6 1.355 2.074 1.293 - 1TET C6 7 1.307 2.180 1.389 - 1TET C7 8 1.220 2.292 1.354 - 1TET C8 9 1.190 2.380 1.459 - 1TET C9 10 1.233 2.365 1.592 - 1TET O2 11 1.178 2.457 1.673 - 1TET C10 12 1.259 2.499 1.785 - 1TET C11 13 1.320 2.263 1.619 - 1TET C12 14 1.354 2.172 1.519 - 1TET C13 15 1.156 2.314 1.228 - 1TET C14 16 1.085 2.212 1.165 - 1TET C15 17 1.022 2.236 1.042 - 1TET C16 18 1.021 2.359 0.987 - 1TET C17 19 1.085 2.468 1.049 - 1TET C18 20 1.149 2.441 1.178 - 1TET C19 21 1.088 2.606 0.973 - 1TET N1 22 1.221 2.632 0.918 - 1TET C20 23 1.052 2.718 1.071 - 1TET C21 24 1.346 1.937 1.331 - 1TET C22 25 1.378 1.849 1.236 - 1TET H1 26 1.470 2.043 0.977 - 1TET H2 27 1.398 2.216 1.147 - 1TET H3 28 1.119 2.460 1.443 - 1TET H4 29 1.230 2.443 1.874 - 1TET H5 30 1.245 2.605 1.807 - 1TET H6 31 1.365 2.481 1.761 - 1TET H7 32 1.367 2.252 1.715 - 1TET H8 33 1.422 2.090 1.542 - 1TET H9 34 1.089 2.111 1.206 - 1TET H10 35 0.971 2.156 0.988 - 1TET H11 36 0.966 2.378 0.896 - 1TET H12 37 1.200 2.523 1.226 - 1TET H13 38 1.011 2.604 0.896 - 1TET H14 39 1.300 2.645 0.979 - 1TET H15 40 0.952 2.696 1.109 - 1TET H16 41 1.051 2.816 1.022 - 1TET H17 42 1.122 2.713 1.156 - 1TET H18 43 1.308 1.911 1.430 - 1TET H19 44 1.377 1.745 1.265 - 2TET C23 45 1.262 2.597 0.788 - 2TET O3 46 1.184 2.524 0.717 - 2TET C24 47 1.395 2.637 0.736 - 2TET C25 48 1.443 2.586 0.615 - 2TET C26 49 1.562 2.623 0.557 - 2TET C27 50 1.652 2.711 0.624 - 2TET C28 51 1.780 2.746 0.568 - 2TET C29 52 1.795 2.790 0.437 - 2TET C30 53 1.919 2.821 0.389 - 2TET C31 54 2.034 2.806 0.466 - 2TET O4 55 2.158 2.839 0.422 - 2TET C32 56 2.178 2.920 0.304 - 2TET C33 57 2.019 2.765 0.602 - 2TET C34 58 1.894 2.732 0.650 - 2TET C35 59 1.678 2.829 0.346 - 2TET C36 60 1.591 2.931 0.381 - 2TET C37 61 1.490 2.977 0.296 - 2TET C38 62 1.480 2.914 0.169 - 2TET C39 63 1.568 2.814 0.135 - 2TET C40 64 1.665 2.766 0.228 - 2TET C41 65 1.570 2.758 -0.008 - 2TET N2 66 1.481 2.834 -0.097 - 2TET C42 67 1.527 2.605 -0.007 - 2TET C43 68 1.607 2.770 0.744 - 2TET C44 69 1.479 2.736 0.795 - 2TET H20 70 1.381 2.512 0.564 - 2TET H21 71 1.591 2.578 0.464 - 2TET H22 72 1.918 2.859 0.287 - 2TET H23 73 2.146 2.863 0.217 - 2TET H24 74 2.283 2.946 0.290 - 2TET H25 75 2.123 3.016 0.315 - 2TET H26 76 2.096 2.769 0.678 - 2TET H27 77 1.883 2.697 0.752 - 2TET H28 78 1.606 2.989 0.473 - 2TET H29 79 1.436 3.070 0.309 - 2TET H30 80 1.410 2.961 0.099 - 2TET H31 81 1.732 2.682 0.208 - 2TET H32 82 1.667 2.751 -0.055 - 2TET H33 83 1.382 2.811 -0.106 - 2TET H34 84 1.430 2.594 0.044 - 2TET H35 85 1.613 2.551 0.033 - 2TET H36 86 1.535 2.574 -0.112 - 2TET H37 87 1.669 2.843 0.795 - 2TET H38 88 1.448 2.779 0.890 - 3TET C45 89 1.529 2.925 -0.190 - 3TET O5 90 1.637 2.973 -0.168 - 3TET C46 91 1.453 2.993 -0.292 - 3TET C47 92 1.510 3.084 -0.379 - 3TET C48 93 1.445 3.135 -0.494 - 3TET C49 94 1.316 3.087 -0.522 - 3TET C50 95 1.240 3.130 -0.641 - 3TET C51 96 1.297 3.133 -0.770 - 3TET C52 97 1.222 3.191 -0.873 - 3TET C53 98 1.095 3.234 -0.857 - 3TET O6 99 1.026 3.271 -0.972 - 3TET C54 100 0.897 3.338 -0.962 - 3TET C55 101 1.031 3.222 -0.732 - 3TET C56 102 1.106 3.171 -0.623 - 3TET C57 103 1.438 3.083 -0.802 - 3TET C58 104 1.473 2.955 -0.757 - 3TET C59 105 1.604 2.913 -0.789 - 3TET C60 106 1.694 2.988 -0.860 - 3TET C61 107 1.649 3.111 -0.915 - 3TET C62 108 1.518 3.154 -0.888 - 3TET C63 109 1.744 3.182 -1.006 - 3TET N3 110 1.725 3.325 -0.991 - 3TET C64 111 1.721 3.148 -1.152 - 3TET C65 112 1.254 2.999 -0.431 - 3TET C66 113 1.323 2.950 -0.319 - 3TET H39 114 1.611 3.121 -0.363 - 3TET H40 115 1.491 3.208 -0.560 - 3TET H41 116 1.264 3.187 -0.972 - 3TET H42 117 0.829 3.260 -0.929 - 3TET H43 118 0.863 3.371 -1.061 - 3TET H44 119 0.901 3.421 -0.892 - 3TET H45 120 0.925 3.247 -0.722 - 3TET H46 121 1.074 3.169 -0.520 - 3TET H47 122 1.408 2.881 -0.712 - 3TET H48 123 1.639 2.814 -0.760 - 3TET H49 124 1.797 2.957 -0.879 - 3TET H50 125 1.481 3.243 -0.938 - 3TET H51 126 1.848 3.159 -0.978 - 3TET H52 127 1.649 3.367 -1.043 - 3TET H53 128 1.623 3.175 -1.190 - 3TET H54 129 1.733 3.041 -1.170 - 3TET H55 130 1.787 3.213 -1.210 - 3TET H56 131 1.153 2.960 -0.440 - 3TET H57 132 1.272 2.879 -0.256 - 4TET C67 133 1.816 3.412 -0.934 - 4TET O7 134 1.924 3.369 -0.901 - 4TET C68 135 1.787 3.558 -0.935 - 4TET C69 136 1.891 3.655 -0.952 - 4TET C70 137 1.863 3.791 -0.965 - 4TET C71 138 1.736 3.837 -0.939 - 4TET C72 139 1.706 3.988 -0.941 - 4TET C73 140 1.602 4.049 -1.019 - 4TET C74 141 1.578 4.183 -0.996 - 4TET C75 142 1.658 4.262 -0.910 - 4TET O8 143 1.617 4.396 -0.903 - 4TET C76 144 1.683 4.489 -0.817 - 4TET C77 145 1.759 4.200 -0.835 - 4TET C78 146 1.780 4.066 -0.851 - 4TET C79 147 1.520 3.973 -1.121 - 4TET C80 148 1.381 3.995 -1.130 - 4TET C81 149 1.313 3.930 -1.229 - 4TET C82 150 1.381 3.846 -1.319 - 4TET C83 151 1.519 3.822 -1.309 - 4TET C84 152 1.588 3.888 -1.207 - 4TET C85 153 1.587 3.713 -1.395 - 4TET N4 154 1.606 3.600 -1.302 - 4TET C86 155 1.728 3.741 -1.456 - 4TET C87 156 1.634 3.738 -0.916 - 4TET C88 157 1.661 3.604 -0.908 - 4TET H58 158 1.995 3.626 -0.963 - 4TET H59 159 1.943 3.865 -0.972 - 4TET H60 160 1.498 4.226 -1.055 - 4TET H61 161 1.629 4.584 -0.802 - 4TET H62 162 1.779 4.516 -0.860 - 4TET H63 163 1.699 4.435 -0.724 - 4TET H64 164 1.822 4.250 -0.761 - 4TET H65 165 1.859 4.025 -0.789 - 4TET H66 166 1.333 4.069 -1.067 - 4TET H67 167 1.206 3.945 -1.231 - 4TET H68 168 1.319 3.798 -1.394 - 4TET H69 169 1.693 3.865 -1.190 - 4TET H70 170 1.519 3.687 -1.478 - 4TET H71 171 1.670 3.611 -1.224 - 4TET H72 172 1.799 3.746 -1.373 - 4TET H73 173 1.732 3.840 -1.503 - 4TET H74 174 1.762 3.663 -1.526 - 4TET H75 175 1.531 3.766 -0.897 - 4TET H76 176 1.582 3.535 -0.884 - 5CAP C89 177 1.551 1.695 0.807 - 5CAP O9 178 1.500 1.804 0.886 - 5CAP H77 179 1.569 1.726 0.705 - 5CAP H78 180 1.469 1.621 0.801 - 5CAP H79 181 1.641 1.657 0.858 - 6CAP C90 182 1.233 3.530 -1.191 - 6CAP C91 183 1.283 3.449 -1.318 - 6CAP C92 184 1.176 3.469 -1.430 - 6CAP C93 185 1.293 3.303 -1.271 - 6CAP O10 186 1.407 3.491 -1.370 - 6CAP C94 187 1.515 3.499 -1.293 - 6CAP O11 188 1.547 3.433 -1.193 - 6CAP H80 189 1.196 3.632 -1.207 - 6CAP H81 190 1.313 3.535 -1.117 - 6CAP H82 191 1.156 3.466 -1.147 - 6CAP H83 192 1.078 3.445 -1.386 - 6CAP H84 193 1.206 3.398 -1.508 - 6CAP H85 194 1.179 3.568 -1.475 - 6CAP H86 195 1.368 3.286 -1.194 - 6CAP H87 196 1.194 3.272 -1.234 - 6CAP H88 197 1.304 3.242 -1.361 - 4.34862 4.34862 4.34862 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60800.0 - 197 - 1TET C1 1 1.967 2.184 1.137 - 1TET O1 2 2.038 2.113 1.203 - 1TET C2 3 1.840 2.215 1.192 - 1TET C3 4 1.744 2.295 1.120 - 1TET C4 5 1.616 2.311 1.165 - 1TET C5 6 1.576 2.266 1.293 - 1TET C6 7 1.442 2.302 1.336 - 1TET C7 8 1.324 2.290 1.259 - 1TET C8 9 1.201 2.331 1.324 - 1TET C9 10 1.196 2.392 1.449 - 1TET O2 11 1.075 2.427 1.494 - 1TET C10 12 1.066 2.505 1.618 - 1TET C11 13 1.315 2.402 1.523 - 1TET C12 14 1.435 2.358 1.464 - 1TET C13 15 1.302 2.220 1.126 - 1TET C14 16 1.387 2.116 1.083 - 1TET C15 17 1.375 2.058 0.959 - 1TET C16 18 1.282 2.108 0.866 - 1TET C17 19 1.208 2.220 0.901 - 1TET C18 20 1.215 2.270 1.032 - 1TET C19 21 1.116 2.286 0.800 - 1TET N1 22 1.164 2.415 0.763 - 1TET C20 23 0.975 2.284 0.860 - 1TET C21 24 1.671 2.192 1.370 - 1TET C22 25 1.800 2.171 1.322 - 1TET H1 26 1.760 2.330 1.018 - 1TET H2 27 1.538 2.357 1.106 - 1TET H3 28 1.110 2.325 1.265 - 1TET H4 29 1.093 2.441 1.703 - 1TET H5 30 0.960 2.534 1.627 - 1TET H6 31 1.126 2.596 1.615 - 1TET H7 32 1.314 2.438 1.625 - 1TET H8 33 1.518 2.374 1.533 - 1TET H9 34 1.451 2.072 1.159 - 1TET H10 35 1.443 1.980 0.927 - 1TET H11 36 1.276 2.059 0.769 - 1TET H12 37 1.162 2.359 1.063 - 1TET H13 38 1.114 2.219 0.713 - 1TET H14 39 1.217 2.465 0.835 - 1TET H15 40 0.944 2.190 0.906 - 1TET H16 41 0.906 2.304 0.776 - 1TET H17 42 0.961 2.363 0.934 - 1TET H18 43 1.648 2.153 1.469 - 1TET H19 44 1.868 2.117 1.386 - 2TET C23 45 1.171 2.468 0.636 - 2TET O3 46 1.110 2.406 0.546 - 2TET C24 47 1.249 2.586 0.606 - 2TET C25 48 1.312 2.598 0.476 - 2TET C26 49 1.408 2.696 0.458 - 2TET C27 50 1.425 2.804 0.548 - 2TET C28 51 1.507 2.916 0.517 - 2TET C29 52 1.518 2.976 0.386 - 2TET C30 53 1.622 3.065 0.359 - 2TET C31 54 1.705 3.111 0.459 - 2TET O4 55 1.812 3.202 0.438 - 2TET C32 56 1.861 3.223 0.302 - 2TET C33 57 1.695 3.059 0.586 - 2TET C34 58 1.598 2.961 0.613 - 2TET C35 59 1.425 2.945 0.274 - 2TET C36 60 1.287 2.955 0.297 - 2TET C37 61 1.205 2.929 0.192 - 2TET C38 62 1.247 2.878 0.066 - 2TET C39 63 1.380 2.855 0.045 - 2TET C40 64 1.469 2.889 0.150 - 2TET C41 65 1.434 2.794 -0.085 - 2TET N2 66 1.351 2.843 -0.198 - 2TET C42 67 1.444 2.640 -0.077 - 2TET C43 68 1.362 2.793 0.677 - 2TET C44 69 1.283 2.679 0.698 - 2TET H20 70 1.303 2.511 0.413 - 2TET H21 71 1.466 2.699 0.366 - 2TET H22 72 1.619 3.097 0.255 - 2TET H23 73 1.941 3.296 0.305 - 2TET H24 74 1.784 3.259 0.232 - 2TET H25 75 1.909 3.130 0.269 - 2TET H26 76 1.771 3.080 0.660 - 2TET H27 77 1.598 2.912 0.711 - 2TET H28 78 1.248 2.990 0.392 - 2TET H29 79 1.101 2.945 0.218 - 2TET H30 80 1.171 2.858 -0.009 - 2TET H31 81 1.574 2.866 0.135 - 2TET H32 82 1.540 2.820 -0.097 - 2TET H33 83 1.274 2.788 -0.233 - 2TET H34 84 1.350 2.610 -0.029 - 2TET H35 85 1.528 2.602 -0.021 - 2TET H36 86 1.434 2.594 -0.176 - 2TET H37 87 1.371 2.867 0.756 - 2TET H38 88 1.241 2.675 0.798 - 3TET C45 89 1.389 2.958 -0.267 - 3TET O5 90 1.491 3.015 -0.227 - 3TET C46 91 1.307 3.006 -0.382 - 3TET C47 92 1.346 3.121 -0.450 - 3TET C48 93 1.279 3.156 -0.568 - 3TET C49 94 1.176 3.085 -0.617 - 3TET C50 95 1.130 3.121 -0.757 - 3TET C51 96 1.204 3.089 -0.878 - 3TET C52 97 1.146 3.133 -0.997 - 3TET C53 98 1.025 3.203 -1.003 - 3TET O6 99 0.969 3.242 -1.122 - 3TET C54 100 0.911 3.374 -1.126 - 3TET C55 101 0.955 3.231 -0.881 - 3TET C56 102 1.006 3.180 -0.764 - 3TET C57 103 1.331 3.020 -0.875 - 3TET C58 104 1.341 2.892 -0.822 - 3TET C59 105 1.460 2.821 -0.831 - 3TET C60 106 1.574 2.888 -0.884 - 3TET C61 107 1.563 3.013 -0.945 - 3TET C62 108 1.442 3.078 -0.939 - 3TET C63 109 1.679 3.072 -1.012 - 3TET N3 110 1.704 3.207 -0.968 - 3TET C64 111 1.657 3.074 -1.162 - 3TET C65 112 1.126 2.979 -0.546 - 3TET C66 113 1.194 2.940 -0.431 - 3TET H39 114 1.424 3.188 -0.418 - 3TET H40 115 1.323 3.239 -0.623 - 3TET H41 116 1.195 3.108 -1.090 - 3TET H42 117 0.802 3.373 -1.118 - 3TET H43 118 0.930 3.412 -1.227 - 3TET H44 119 0.946 3.442 -1.048 - 3TET H45 120 0.857 3.276 -0.885 - 3TET H46 121 0.970 3.220 -0.669 - 3TET H47 122 1.251 2.843 -0.785 - 3TET H48 123 1.466 2.717 -0.799 - 3TET H49 124 1.672 2.842 -0.881 - 3TET H50 125 1.436 3.179 -0.981 - 3TET H51 126 1.771 3.014 -0.998 - 3TET H52 127 1.635 3.278 -0.996 - 3TET H53 128 1.737 3.124 -1.217 - 3TET H54 129 1.562 3.128 -1.176 - 3TET H55 130 1.650 2.972 -1.200 - 3TET H56 131 1.045 2.915 -0.580 - 3TET H57 132 1.158 2.849 -0.385 - 4TET C67 133 1.815 3.259 -0.908 - 4TET O7 134 1.914 3.188 -0.896 - 4TET C68 135 1.802 3.391 -0.851 - 4TET C69 136 1.920 3.450 -0.800 - 4TET C70 137 1.920 3.585 -0.756 - 4TET C71 138 1.802 3.655 -0.758 - 4TET C72 139 1.811 3.794 -0.712 - 4TET C73 140 1.739 3.904 -0.778 - 4TET C74 141 1.741 4.029 -0.719 - 4TET C75 142 1.810 4.050 -0.597 - 4TET O8 143 1.805 4.179 -0.553 - 4TET C76 144 1.886 4.211 -0.436 - 4TET C77 145 1.877 3.947 -0.535 - 4TET C78 146 1.880 3.815 -0.590 - 4TET C79 147 1.664 3.891 -0.909 - 4TET C80 148 1.530 3.935 -0.917 - 4TET C81 149 1.456 3.916 -1.035 - 4TET C82 150 1.518 3.858 -1.149 - 4TET C83 151 1.643 3.805 -1.137 - 4TET C84 152 1.720 3.826 -1.020 - 4TET C85 153 1.695 3.721 -1.258 - 4TET N4 154 1.676 3.582 -1.217 - 4TET C86 155 1.848 3.746 -1.283 - 4TET C87 156 1.685 3.599 -0.811 - 4TET C88 157 1.682 3.465 -0.853 - 4TET H58 158 2.012 3.395 -0.794 - 4TET H59 159 2.014 3.624 -0.719 - 4TET H60 160 1.695 4.113 -0.769 - 4TET H61 161 1.838 4.173 -0.345 - 4TET H62 162 1.889 4.320 -0.428 - 4TET H63 163 1.987 4.170 -0.443 - 4TET H64 164 1.916 3.961 -0.434 - 4TET H65 165 1.932 3.739 -0.533 - 4TET H66 166 1.490 3.993 -0.834 - 4TET H67 167 1.353 3.949 -1.038 - 4TET H68 168 1.459 3.853 -1.240 - 4TET H69 169 1.816 3.776 -1.010 - 4TET H70 170 1.634 3.747 -1.345 - 4TET H71 171 1.739 3.547 -1.143 - 4TET H72 172 1.906 3.704 -1.200 - 4TET H73 173 1.872 3.852 -1.298 - 4TET H74 174 1.881 3.696 -1.375 - 4TET H75 175 1.598 3.664 -0.814 - 4TET H76 176 1.586 3.430 -0.888 - 5CAP C89 177 2.119 2.177 0.949 - 5CAP O9 178 1.998 2.221 1.008 - 5CAP H77 179 2.121 2.070 0.930 - 5CAP H78 180 2.200 2.200 1.020 - 5CAP H79 181 2.139 2.234 0.858 - 6CAP C90 182 1.269 3.500 -1.099 - 6CAP C91 183 1.315 3.523 -1.254 - 6CAP C92 184 1.218 3.619 -1.329 - 6CAP C93 185 1.308 3.386 -1.330 - 6CAP O10 186 1.444 3.581 -1.261 - 6CAP C94 187 1.555 3.520 -1.209 - 6CAP O11 188 1.557 3.414 -1.149 - 6CAP H80 189 1.164 3.488 -1.074 - 6CAP H81 190 1.319 3.580 -1.041 - 6CAP H82 191 1.315 3.404 -1.073 - 6CAP H83 192 1.125 3.567 -1.355 - 6CAP H84 193 1.262 3.654 -1.423 - 6CAP H85 194 1.200 3.702 -1.260 - 6CAP H86 195 1.344 3.303 -1.270 - 6CAP H87 196 1.201 3.367 -1.344 - 6CAP H88 197 1.365 3.394 -1.422 - 4.33797 4.33797 4.33797 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62200.0 - 197 - 1TET C1 1 1.457 2.519 0.261 - 1TET O1 2 1.399 2.610 0.193 - 1TET C2 3 1.395 2.463 0.382 - 1TET C3 4 1.454 2.373 0.471 - 1TET C4 5 1.381 2.312 0.578 - 1TET C5 6 1.243 2.342 0.584 - 1TET C6 7 1.159 2.260 0.683 - 1TET C7 8 1.051 2.314 0.756 - 1TET C8 9 0.989 2.231 0.848 - 1TET C9 10 1.016 2.094 0.863 - 1TET O2 11 0.951 2.007 0.949 - 1TET C10 12 0.862 2.066 1.046 - 1TET C11 13 1.125 2.048 0.801 - 1TET C12 14 1.196 2.127 0.710 - 1TET C13 15 1.002 2.455 0.739 - 1TET C14 16 0.868 2.484 0.721 - 1TET C15 17 0.829 2.615 0.720 - 1TET C16 18 0.926 2.721 0.737 - 1TET C17 19 1.056 2.685 0.759 - 1TET C18 20 1.095 2.553 0.761 - 1TET C19 21 1.152 2.786 0.789 - 1TET N1 22 1.269 2.771 0.701 - 1TET C20 23 1.196 2.784 0.937 - 1TET C21 24 1.181 2.423 0.491 - 1TET C22 25 1.259 2.492 0.403 - 1TET H1 26 1.557 2.342 0.457 - 1TET H2 27 1.424 2.244 0.650 - 1TET H3 28 0.915 2.276 0.913 - 1TET H4 29 0.786 2.123 0.992 - 1TET H5 30 0.916 2.136 1.111 - 1TET H6 31 0.814 1.990 1.109 - 1TET H7 32 1.161 1.947 0.815 - 1TET H8 33 1.284 2.090 0.659 - 1TET H9 34 0.791 2.408 0.714 - 1TET H10 35 0.724 2.644 0.709 - 1TET H11 36 0.890 2.824 0.737 - 1TET H12 37 1.196 2.523 0.787 - 1TET H13 38 1.104 2.884 0.781 - 1TET H14 39 1.346 2.722 0.744 - 1TET H15 40 1.113 2.804 1.005 - 1TET H16 41 1.272 2.862 0.949 - 1TET H17 42 1.247 2.691 0.962 - 1TET H18 43 1.074 2.440 0.486 - 1TET H19 44 1.212 2.552 0.326 - 2TET C23 45 1.283 2.830 0.572 - 2TET O3 46 1.190 2.897 0.535 - 2TET C24 47 1.414 2.835 0.499 - 2TET C25 48 1.428 2.892 0.375 - 2TET C26 49 1.543 2.868 0.297 - 2TET C27 50 1.655 2.798 0.347 - 2TET C28 51 1.775 2.780 0.278 - 2TET C29 52 1.856 2.886 0.227 - 2TET C30 53 1.972 2.852 0.151 - 2TET C31 54 2.014 2.716 0.131 - 2TET O4 55 2.123 2.698 0.051 - 2TET C32 56 2.190 2.566 0.050 - 2TET C33 57 1.939 2.617 0.197 - 2TET C34 58 1.826 2.646 0.272 - 2TET C35 59 1.812 3.029 0.237 - 2TET C36 60 1.786 3.088 0.355 - 2TET C37 61 1.762 3.226 0.362 - 2TET C38 62 1.768 3.303 0.242 - 2TET C39 63 1.795 3.245 0.116 - 2TET C40 64 1.812 3.100 0.117 - 2TET C41 65 1.802 3.333 -0.004 - 2TET N2 66 1.684 3.307 -0.087 - 2TET C42 67 1.922 3.321 -0.099 - 2TET C43 68 1.644 2.740 0.476 - 2TET C44 69 1.525 2.755 0.554 - 2TET H20 70 1.346 2.943 0.328 - 2TET H21 71 1.551 2.904 0.194 - 2TET H22 72 2.032 2.928 0.101 - 2TET H23 73 2.223 2.542 0.150 - 2TET H24 74 2.275 2.568 -0.019 - 2TET H25 75 2.130 2.483 0.010 - 2TET H26 76 1.967 2.512 0.210 - 2TET H27 77 1.781 2.557 0.314 - 2TET H28 78 1.792 3.020 0.440 - 2TET H29 79 1.742 3.280 0.454 - 2TET H30 80 1.754 3.410 0.253 - 2TET H31 81 1.831 3.045 0.026 - 2TET H32 82 1.798 3.436 0.031 - 2TET H33 83 1.681 3.213 -0.127 - 2TET H34 84 1.928 3.227 -0.157 - 2TET H35 85 2.017 3.322 -0.045 - 2TET H36 86 1.919 3.407 -0.164 - 2TET H37 87 1.728 2.688 0.522 - 2TET H38 88 1.520 2.715 0.654 - 3TET C45 89 1.568 3.384 -0.094 - 3TET O5 90 1.569 3.500 -0.055 - 3TET C46 91 1.455 3.333 -0.170 - 3TET C47 92 1.394 3.416 -0.265 - 3TET C48 93 1.286 3.368 -0.339 - 3TET C49 94 1.234 3.241 -0.314 - 3TET C50 95 1.099 3.198 -0.370 - 3TET C51 96 1.065 3.074 -0.430 - 3TET C52 97 0.930 3.053 -0.470 - 3TET C53 98 0.834 3.146 -0.460 - 3TET O6 99 0.702 3.123 -0.497 - 3TET C54 100 0.681 3.109 -0.637 - 3TET C55 101 0.866 3.269 -0.407 - 3TET C56 102 0.997 3.297 -0.360 - 3TET C57 103 1.164 2.967 -0.452 - 3TET C58 104 1.141 2.837 -0.419 - 3TET C59 105 1.235 2.736 -0.449 - 3TET C60 106 1.357 2.771 -0.505 - 3TET C61 107 1.379 2.903 -0.546 - 3TET C62 108 1.280 3.002 -0.518 - 3TET C63 109 1.507 2.936 -0.621 - 3TET N3 110 1.541 3.080 -0.597 - 3TET C64 111 1.488 2.917 -0.765 - 3TET C65 112 1.285 3.167 -0.206 - 3TET C66 113 1.398 3.208 -0.139 - 3TET H39 114 1.431 3.515 -0.287 - 3TET H40 115 1.250 3.435 -0.416 - 3TET H41 116 0.906 2.957 -0.513 - 3TET H42 117 0.576 3.091 -0.659 - 3TET H43 118 0.740 3.030 -0.683 - 3TET H44 119 0.710 3.198 -0.695 - 3TET H45 120 0.793 3.348 -0.393 - 3TET H46 121 1.010 3.397 -0.320 - 3TET H47 122 1.049 2.807 -0.369 - 3TET H48 123 1.208 2.635 -0.419 - 3TET H49 124 1.425 2.689 -0.530 - 3TET H50 125 1.295 3.106 -0.543 - 3TET H51 126 1.591 2.879 -0.585 - 3TET H52 127 1.540 3.139 -0.679 - 3TET H53 128 1.461 2.813 -0.791 - 3TET H54 129 1.577 2.929 -0.827 - 3TET H55 130 1.409 2.985 -0.798 - 3TET H56 131 1.234 3.078 -0.172 - 3TET H57 132 1.444 3.151 -0.058 - 4TET C67 133 1.597 3.127 -0.480 - 4TET O7 134 1.624 3.050 -0.386 - 4TET C68 135 1.634 3.271 -0.477 - 4TET C69 136 1.750 3.313 -0.412 - 4TET C70 137 1.787 3.447 -0.416 - 4TET C71 138 1.698 3.542 -0.476 - 4TET C72 139 1.735 3.685 -0.467 - 4TET C73 140 1.730 3.776 -0.573 - 4TET C74 141 1.756 3.909 -0.547 - 4TET C75 142 1.796 3.955 -0.422 - 4TET O8 143 1.830 4.093 -0.410 - 4TET C76 144 1.881 4.141 -0.284 - 4TET C77 145 1.807 3.861 -0.314 - 4TET C78 146 1.780 3.725 -0.337 - 4TET C79 147 1.694 3.739 -0.705 - 4TET C80 148 1.579 3.798 -0.761 - 4TET C81 149 1.537 3.761 -0.891 - 4TET C82 150 1.607 3.667 -0.966 - 4TET C83 151 1.717 3.597 -0.906 - 4TET C84 152 1.769 3.644 -0.778 - 4TET C85 153 1.772 3.480 -0.984 - 4TET N4 154 1.733 3.354 -0.917 - 4TET C86 155 1.924 3.471 -0.990 - 4TET C87 156 1.588 3.500 -0.544 - 4TET C88 157 1.555 3.366 -0.542 - 4TET H58 158 1.808 3.243 -0.352 - 4TET H59 159 1.873 3.493 -0.368 - 4TET H60 160 1.746 3.981 -0.628 - 4TET H61 161 1.980 4.100 -0.259 - 4TET H62 162 1.805 4.117 -0.210 - 4TET H63 163 1.890 4.250 -0.288 - 4TET H64 164 1.840 3.885 -0.213 - 4TET H65 165 1.793 3.651 -0.259 - 4TET H66 166 1.529 3.882 -0.712 - 4TET H67 167 1.446 3.804 -0.931 - 4TET H68 168 1.568 3.636 -1.063 - 4TET H69 169 1.852 3.599 -0.727 - 4TET H70 170 1.743 3.484 -1.090 - 4TET H71 171 1.736 3.352 -0.815 - 4TET H72 172 1.961 3.565 -1.033 - 4TET H73 173 1.949 3.385 -1.052 - 4TET H74 174 1.966 3.460 -0.889 - 4TET H75 175 1.527 3.574 -0.594 - 4TET H76 176 1.462 3.336 -0.591 - 5CAP C89 177 1.621 2.487 0.093 - 5CAP O9 178 1.575 2.456 0.224 - 5CAP H77 179 1.716 2.445 0.061 - 5CAP H78 180 1.641 2.595 0.088 - 5CAP H79 181 1.550 2.457 0.015 - 6CAP C90 182 1.521 3.223 -1.313 - 6CAP C91 183 1.545 3.172 -1.167 - 6CAP C92 184 1.645 3.055 -1.173 - 6CAP C93 185 1.408 3.116 -1.117 - 6CAP O10 186 1.590 3.284 -1.089 - 6CAP C94 187 1.646 3.260 -0.963 - 6CAP O11 188 1.608 3.184 -0.883 - 6CAP H80 189 1.466 3.152 -1.376 - 6CAP H81 190 1.613 3.251 -1.365 - 6CAP H82 191 1.461 3.315 -1.310 - 6CAP H83 192 1.652 2.996 -1.080 - 6CAP H84 193 1.741 3.099 -1.201 - 6CAP H85 194 1.626 2.984 -1.254 - 6CAP H86 195 1.336 3.198 -1.102 - 6CAP H87 196 1.367 3.050 -1.192 - 6CAP H88 197 1.412 3.066 -1.019 - 4.32993 4.32993 4.32993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62800.0 - 197 - 1TET C1 1 1.125 2.082 0.560 - 1TET O1 2 1.062 2.051 0.457 - 1TET C2 3 1.127 2.229 0.591 - 1TET C3 4 1.163 2.274 0.721 - 1TET C4 5 1.158 2.411 0.759 - 1TET C5 6 1.101 2.507 0.671 - 1TET C6 7 1.077 2.643 0.720 - 1TET C7 8 1.118 2.764 0.652 - 1TET C8 9 1.091 2.888 0.720 - 1TET C9 10 1.042 2.887 0.853 - 1TET O2 11 1.012 3.006 0.914 - 1TET C10 12 1.115 3.105 0.908 - 1TET C11 13 1.001 2.768 0.918 - 1TET C12 14 1.012 2.646 0.844 - 1TET C13 15 1.176 2.767 0.518 - 1TET C14 16 1.128 2.863 0.426 - 1TET C15 17 1.179 2.870 0.294 - 1TET C16 18 1.279 2.776 0.250 - 1TET C17 19 1.332 2.689 0.343 - 1TET C18 20 1.284 2.686 0.478 - 1TET C19 21 1.439 2.588 0.301 - 1TET N1 22 1.553 2.651 0.242 - 1TET C20 23 1.388 2.486 0.208 - 1TET C21 24 1.059 2.462 0.549 - 1TET C22 25 1.076 2.326 0.501 - 1TET H1 26 1.198 2.196 0.788 - 1TET H2 27 1.189 2.441 0.858 - 1TET H3 28 1.102 2.985 0.671 - 1TET H4 29 1.086 3.189 0.845 - 1TET H5 30 1.209 3.070 0.863 - 1TET H6 31 1.137 3.139 1.009 - 1TET H7 32 0.957 2.764 1.017 - 1TET H8 33 0.982 2.555 0.893 - 1TET H9 34 1.052 2.928 0.467 - 1TET H10 35 1.133 2.929 0.216 - 1TET H11 36 1.303 2.780 0.145 - 1TET H12 37 1.314 2.615 0.555 - 1TET H13 38 1.475 2.533 0.388 - 1TET H14 39 1.546 2.673 0.143 - 1TET H15 40 1.297 2.443 0.254 - 1TET H16 41 1.459 2.403 0.196 - 1TET H17 42 1.363 2.531 0.111 - 1TET H18 43 1.009 2.535 0.485 - 1TET H19 44 1.035 2.310 0.401 - 2TET C23 45 1.655 2.704 0.310 - 2TET O3 46 1.656 2.686 0.429 - 2TET C24 47 1.775 2.762 0.242 - 2TET C25 48 1.800 2.732 0.109 - 2TET C26 49 1.913 2.784 0.043 - 2TET C27 50 1.994 2.875 0.103 - 2TET C28 51 2.091 2.960 0.031 - 2TET C29 52 2.064 3.030 -0.088 - 2TET C30 53 2.166 3.103 -0.151 - 2TET C31 54 2.301 3.099 -0.109 - 2TET O4 55 2.389 3.163 -0.189 - 2TET C32 56 2.528 3.141 -0.170 - 2TET C33 57 2.338 3.021 0.007 - 2TET C34 58 2.228 2.954 0.072 - 2TET C35 59 1.932 3.034 -0.149 - 2TET C36 60 1.920 3.048 -0.286 - 2TET C37 61 1.795 3.055 -0.342 - 2TET C38 62 1.679 3.057 -0.264 - 2TET C39 63 1.682 3.046 -0.125 - 2TET C40 64 1.812 3.043 -0.073 - 2TET C41 65 1.560 3.054 -0.032 - 2TET N2 66 1.451 2.978 -0.096 - 2TET C42 67 1.532 3.203 -0.002 - 2TET C43 68 1.979 2.893 0.245 - 2TET C44 69 1.875 2.833 0.312 - 2TET H20 70 1.722 2.676 0.057 - 2TET H21 71 1.919 2.748 -0.059 - 2TET H22 72 2.151 3.162 -0.241 - 2TET H23 73 2.558 3.170 -0.068 - 2TET H24 74 2.583 3.201 -0.243 - 2TET H25 75 2.555 3.036 -0.179 - 2TET H26 76 2.437 3.004 0.045 - 2TET H27 77 2.252 2.897 0.161 - 2TET H28 78 2.002 3.057 -0.356 - 2TET H29 79 1.782 3.057 -0.448 - 2TET H30 80 1.577 3.065 -0.301 - 2TET H31 81 1.812 3.054 0.035 - 2TET H32 82 1.595 3.012 0.064 - 2TET H33 83 1.411 3.028 -0.176 - 2TET H34 84 1.494 3.245 -0.097 - 2TET H35 85 1.622 3.253 0.036 - 2TET H36 86 1.458 3.204 0.078 - 2TET H37 87 2.046 2.960 0.297 - 2TET H38 88 1.870 2.856 0.419 - 3TET C45 89 1.433 2.839 -0.086 - 3TET O5 90 1.510 2.775 -0.019 - 3TET C46 91 1.333 2.771 -0.173 - 3TET C47 92 1.362 2.641 -0.231 - 3TET C48 93 1.277 2.578 -0.321 - 3TET C49 94 1.155 2.643 -0.356 - 3TET C50 95 1.073 2.594 -0.464 - 3TET C51 96 1.035 2.662 -0.585 - 3TET C52 97 0.951 2.599 -0.678 - 3TET C53 98 0.904 2.468 -0.665 - 3TET O6 99 0.821 2.402 -0.755 - 3TET C54 100 0.782 2.463 -0.881 - 3TET C55 101 0.939 2.400 -0.546 - 3TET C56 102 1.023 2.463 -0.451 - 3TET C57 103 1.079 2.802 -0.608 - 3TET C58 104 0.989 2.890 -0.665 - 3TET C59 105 1.021 3.026 -0.686 - 3TET C60 106 1.151 3.068 -0.654 - 3TET C61 107 1.242 2.982 -0.591 - 3TET C62 108 1.207 2.847 -0.574 - 3TET C63 109 1.381 3.027 -0.557 - 3TET N3 110 1.381 3.166 -0.515 - 3TET C64 111 1.474 3.004 -0.678 - 3TET C65 112 1.124 2.765 -0.292 - 3TET C66 113 1.211 2.829 -0.204 - 3TET H39 114 1.457 2.592 -0.209 - 3TET H40 115 1.307 2.483 -0.366 - 3TET H41 116 0.925 2.646 -0.773 - 3TET H42 117 0.723 2.552 -0.860 - 3TET H43 118 0.716 2.394 -0.934 - 3TET H44 119 0.867 2.493 -0.943 - 3TET H45 120 0.901 2.299 -0.531 - 3TET H46 121 1.052 2.403 -0.364 - 3TET H47 122 0.888 2.856 -0.687 - 3TET H48 123 0.950 3.093 -0.735 - 3TET H49 124 1.181 3.170 -0.675 - 3TET H50 125 1.276 2.777 -0.528 - 3TET H51 126 1.420 2.971 -0.472 - 3TET H52 127 1.430 3.237 -0.571 - 3TET H53 128 1.438 3.072 -0.757 - 3TET H54 129 1.468 2.902 -0.716 - 3TET H55 130 1.573 3.039 -0.650 - 3TET H56 131 1.030 2.814 -0.316 - 3TET H57 132 1.201 2.929 -0.164 - 4TET C67 133 1.332 3.210 -0.392 - 4TET O7 134 1.303 3.131 -0.304 - 4TET C68 135 1.337 3.359 -0.371 - 4TET C69 136 1.314 3.423 -0.247 - 4TET C70 137 1.335 3.558 -0.228 - 4TET C71 138 1.372 3.642 -0.335 - 4TET C72 139 1.389 3.788 -0.324 - 4TET C73 140 1.511 3.861 -0.346 - 4TET C74 141 1.514 3.996 -0.315 - 4TET C75 142 1.406 4.068 -0.268 - 4TET O8 143 1.434 4.192 -0.226 - 4TET C76 144 1.327 4.285 -0.206 - 4TET C77 145 1.282 3.998 -0.253 - 4TET C78 146 1.277 3.860 -0.283 - 4TET C79 147 1.635 3.791 -0.404 - 4TET C80 148 1.721 3.853 -0.490 - 4TET C81 149 1.837 3.790 -0.535 - 4TET C82 150 1.867 3.661 -0.489 - 4TET C83 151 1.788 3.604 -0.391 - 4TET C84 152 1.673 3.674 -0.346 - 4TET C85 153 1.818 3.463 -0.345 - 4TET N4 154 1.718 3.379 -0.414 - 4TET C86 155 1.821 3.449 -0.191 - 4TET C87 156 1.395 3.577 -0.458 - 4TET C88 157 1.376 3.441 -0.476 - 4TET H58 158 1.289 3.353 -0.168 - 4TET H59 159 1.318 3.596 -0.129 - 4TET H60 160 1.609 4.046 -0.331 - 4TET H61 161 1.253 4.266 -0.286 - 4TET H62 162 1.366 4.387 -0.210 - 4TET H63 163 1.279 4.270 -0.110 - 4TET H64 164 1.201 4.058 -0.215 - 4TET H65 165 1.180 3.810 -0.275 - 4TET H66 166 1.699 3.953 -0.525 - 4TET H67 167 1.895 3.840 -0.611 - 4TET H68 168 1.947 3.600 -0.527 - 4TET H69 169 1.610 3.630 -0.270 - 4TET H70 170 1.919 3.435 -0.376 - 4TET H71 171 1.622 3.394 -0.382 - 4TET H72 172 1.725 3.468 -0.142 - 4TET H73 173 1.891 3.524 -0.155 - 4TET H74 174 1.847 3.347 -0.163 - 4TET H75 175 1.423 3.635 -0.545 - 4TET H76 176 1.395 3.404 -0.576 - 5CAP C89 177 1.164 1.854 0.617 - 5CAP O9 178 1.181 1.992 0.646 - 5CAP H77 179 1.198 1.847 0.513 - 5CAP H78 180 1.061 1.821 0.627 - 5CAP H79 181 1.240 1.798 0.673 - 6CAP C90 182 1.977 3.437 -0.792 - 6CAP C91 183 1.852 3.350 -0.750 - 6CAP C92 184 1.873 3.207 -0.799 - 6CAP C93 185 1.730 3.404 -0.831 - 6CAP O10 186 1.846 3.359 -0.610 - 6CAP C94 187 1.729 3.340 -0.546 - 6CAP O11 188 1.636 3.272 -0.585 - 6CAP H80 189 1.977 3.541 -0.757 - 6CAP H81 190 1.995 3.445 -0.900 - 6CAP H82 191 2.071 3.397 -0.752 - 6CAP H83 192 1.957 3.164 -0.744 - 6CAP H84 193 1.897 3.204 -0.907 - 6CAP H85 194 1.795 3.134 -0.776 - 6CAP H86 195 1.748 3.427 -0.936 - 6CAP H87 196 1.646 3.332 -0.828 - 6CAP H88 197 1.691 3.493 -0.780 - 4.32577 4.32577 4.32577 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 63200.0 - 197 - 1TET C1 1 1.463 2.461 0.217 - 1TET O1 2 1.421 2.492 0.109 - 1TET C2 3 1.370 2.421 0.324 - 1TET C3 4 1.418 2.370 0.450 - 1TET C4 5 1.329 2.319 0.548 - 1TET C5 6 1.193 2.311 0.523 - 1TET C6 7 1.097 2.259 0.626 - 1TET C7 8 0.986 2.330 0.677 - 1TET C8 9 0.905 2.271 0.775 - 1TET C9 10 0.939 2.148 0.826 - 1TET O2 11 0.859 2.104 0.928 - 1TET C10 12 0.877 1.971 0.978 - 1TET C11 13 1.046 2.074 0.779 - 1TET C12 14 1.125 2.133 0.683 - 1TET C13 15 0.942 2.463 0.632 - 1TET C14 16 0.817 2.494 0.586 - 1TET C15 17 0.780 2.626 0.558 - 1TET C16 18 0.864 2.736 0.566 - 1TET C17 19 0.998 2.708 0.610 - 1TET C18 20 1.031 2.572 0.640 - 1TET C19 21 1.098 2.820 0.638 - 1TET N1 22 1.231 2.783 0.595 - 1TET C20 23 1.102 2.856 0.794 - 1TET C21 24 1.147 2.371 0.402 - 1TET C22 25 1.230 2.422 0.305 - 1TET H1 26 1.523 2.349 0.469 - 1TET H2 27 1.377 2.281 0.638 - 1TET H3 28 0.824 2.325 0.823 - 1TET H4 29 0.889 1.896 0.899 - 1TET H5 30 0.783 1.945 1.029 - 1TET H6 31 0.958 1.963 1.050 - 1TET H7 32 1.079 1.976 0.813 - 1TET H8 33 1.210 2.073 0.650 - 1TET H9 34 0.737 2.422 0.578 - 1TET H10 35 0.676 2.641 0.530 - 1TET H11 36 0.833 2.840 0.551 - 1TET H12 37 1.128 2.555 0.686 - 1TET H13 38 1.062 2.903 0.576 - 1TET H14 39 1.295 2.768 0.674 - 1TET H15 40 1.173 2.938 0.808 - 1TET H16 41 1.135 2.769 0.851 - 1TET H17 42 1.007 2.900 0.826 - 1TET H18 43 1.041 2.379 0.376 - 1TET H19 44 1.193 2.476 0.218 - 2TET C23 45 1.278 2.796 0.468 - 2TET O3 46 1.197 2.841 0.383 - 2TET C24 47 1.414 2.791 0.433 - 2TET C25 48 1.459 2.833 0.307 - 2TET C26 49 1.595 2.837 0.274 - 2TET C27 50 1.689 2.789 0.368 - 2TET C28 51 1.836 2.779 0.341 - 2TET C29 52 1.923 2.887 0.300 - 2TET C30 53 2.062 2.864 0.281 - 2TET C31 54 2.117 2.736 0.316 - 2TET O4 55 2.244 2.707 0.293 - 2TET C32 56 2.331 2.805 0.352 - 2TET C33 57 2.034 2.636 0.360 - 2TET C34 58 1.899 2.657 0.363 - 2TET C35 59 1.879 3.021 0.264 - 2TET C36 60 1.793 3.097 0.359 - 2TET C37 61 1.749 3.219 0.333 - 2TET C38 62 1.787 3.282 0.213 - 2TET C39 63 1.861 3.216 0.117 - 2TET C40 64 1.912 3.083 0.142 - 2TET C41 65 1.890 3.287 -0.015 - 2TET N2 66 1.772 3.264 -0.095 - 2TET C42 67 2.014 3.231 -0.089 - 2TET C43 68 1.640 2.741 0.488 - 2TET C44 69 1.508 2.745 0.522 - 2TET H20 70 1.390 2.876 0.235 - 2TET H21 71 1.639 2.864 0.179 - 2TET H22 72 2.126 2.938 0.234 - 2TET H23 73 2.346 2.883 0.277 - 2TET H24 74 2.426 2.755 0.371 - 2TET H25 75 2.295 2.853 0.442 - 2TET H26 76 2.076 2.539 0.385 - 2TET H27 77 1.835 2.575 0.393 - 2TET H28 78 1.768 3.055 0.455 - 2TET H29 79 1.682 3.269 0.403 - 2TET H30 80 1.746 3.380 0.190 - 2TET H31 81 1.969 3.032 0.066 - 2TET H32 82 1.913 3.391 0.013 - 2TET H33 83 1.748 3.165 -0.105 - 2TET H34 84 2.106 3.229 -0.028 - 2TET H35 85 2.035 3.287 -0.182 - 2TET H36 86 1.999 3.127 -0.119 - 2TET H37 87 1.714 2.692 0.553 - 2TET H38 88 1.479 2.707 0.620 - 3TET C45 89 1.679 3.359 -0.132 - 3TET O5 90 1.703 3.476 -0.101 - 3TET C46 91 1.538 3.329 -0.181 - 3TET C47 92 1.488 3.420 -0.268 - 3TET C48 93 1.357 3.402 -0.311 - 3TET C49 94 1.278 3.293 -0.269 - 3TET C50 95 1.133 3.275 -0.315 - 3TET C51 96 1.077 3.152 -0.347 - 3TET C52 97 0.937 3.144 -0.373 - 3TET C53 98 0.858 3.259 -0.377 - 3TET O6 99 0.726 3.233 -0.401 - 3TET C54 100 0.637 3.345 -0.428 - 3TET C55 101 0.921 3.383 -0.367 - 3TET C56 102 1.054 3.394 -0.331 - 3TET C57 103 1.156 3.020 -0.366 - 3TET C58 104 1.125 2.901 -0.302 - 3TET C59 105 1.196 2.784 -0.318 - 3TET C60 106 1.306 2.787 -0.410 - 3TET C61 107 1.342 2.903 -0.474 - 3TET C62 108 1.269 3.019 -0.448 - 3TET C63 109 1.449 2.895 -0.589 - 3TET N3 110 1.525 3.021 -0.599 - 3TET C64 111 1.393 2.885 -0.721 - 3TET C65 112 1.339 3.195 -0.191 - 3TET C66 113 1.469 3.213 -0.152 - 3TET H39 114 1.537 3.513 -0.294 - 3TET H40 115 1.311 3.486 -0.362 - 3TET H41 116 0.892 3.046 -0.388 - 3TET H42 117 0.642 3.411 -0.341 - 3TET H43 118 0.538 3.300 -0.443 - 3TET H44 119 0.667 3.399 -0.519 - 3TET H45 120 0.857 3.470 -0.382 - 3TET H46 121 1.094 3.494 -0.326 - 3TET H47 122 1.045 2.910 -0.228 - 3TET H48 123 1.165 2.694 -0.265 - 3TET H49 124 1.355 2.690 -0.419 - 3TET H50 125 1.292 3.106 -0.510 - 3TET H51 126 1.516 2.810 -0.575 - 3TET H52 127 1.499 3.078 -0.681 - 3TET H53 128 1.333 2.975 -0.740 - 3TET H54 129 1.319 2.805 -0.721 - 3TET H55 130 1.468 2.872 -0.800 - 3TET H56 131 1.294 3.101 -0.161 - 3TET H57 132 1.506 3.134 -0.088 - 4TET C67 133 1.628 3.066 -0.517 - 4TET O7 134 1.682 2.987 -0.444 - 4TET C68 135 1.672 3.206 -0.515 - 4TET C69 136 1.796 3.244 -0.456 - 4TET C70 137 1.836 3.376 -0.460 - 4TET C71 138 1.750 3.478 -0.511 - 4TET C72 139 1.809 3.614 -0.496 - 4TET C73 140 1.818 3.713 -0.604 - 4TET C74 141 1.862 3.840 -0.571 - 4TET C75 142 1.905 3.871 -0.437 - 4TET O8 143 1.945 3.995 -0.398 - 4TET C76 144 1.882 4.109 -0.466 - 4TET C77 145 1.918 3.771 -0.346 - 4TET C78 146 1.859 3.648 -0.367 - 4TET C79 147 1.758 3.695 -0.737 - 4TET C80 148 1.683 3.795 -0.802 - 4TET C81 149 1.624 3.768 -0.928 - 4TET C82 150 1.643 3.653 -0.999 - 4TET C83 151 1.712 3.548 -0.934 - 4TET C84 152 1.769 3.574 -0.808 - 4TET C85 153 1.733 3.414 -1.014 - 4TET N4 154 1.678 3.313 -0.923 - 4TET C86 155 1.886 3.389 -1.035 - 4TET C87 156 1.630 3.449 -0.569 - 4TET C88 157 1.592 3.312 -0.569 - 4TET H58 158 1.850 3.158 -0.418 - 4TET H59 159 1.932 3.395 -0.415 - 4TET H60 160 1.864 3.925 -0.639 - 4TET H61 161 1.899 4.204 -0.415 - 4TET H62 162 1.774 4.097 -0.475 - 4TET H63 163 1.921 4.123 -0.568 - 4TET H64 164 1.967 3.784 -0.250 - 4TET H65 165 1.858 3.579 -0.284 - 4TET H66 166 1.659 3.890 -0.752 - 4TET H67 167 1.550 3.835 -0.970 - 4TET H68 168 1.607 3.632 -1.099 - 4TET H69 169 1.824 3.490 -0.766 - 4TET H70 170 1.692 3.420 -1.115 - 4TET H71 171 1.677 3.331 -0.822 - 4TET H72 172 1.898 3.296 -1.090 - 4TET H73 173 1.943 3.384 -0.942 - 4TET H74 174 1.928 3.471 -1.093 - 4TET H75 175 1.571 3.531 -0.609 - 4TET H76 176 1.492 3.285 -0.602 - 5CAP C89 177 1.682 2.478 0.143 - 5CAP O9 178 1.590 2.448 0.251 - 5CAP H77 179 1.782 2.459 0.183 - 5CAP H78 180 1.669 2.580 0.106 - 5CAP H79 181 1.670 2.410 0.057 - 6CAP C90 182 1.363 3.205 -1.254 - 6CAP C91 183 1.393 3.178 -1.111 - 6CAP C92 184 1.405 3.023 -1.089 - 6CAP C93 185 1.275 3.225 -1.027 - 6CAP O10 186 1.522 3.241 -1.084 - 6CAP C94 187 1.565 3.254 -0.955 - 6CAP O11 188 1.525 3.190 -0.858 - 6CAP H80 189 1.408 3.136 -1.326 - 6CAP H81 190 1.389 3.309 -1.275 - 6CAP H82 191 1.257 3.187 -1.274 - 6CAP H83 192 1.388 2.995 -0.985 - 6CAP H84 193 1.505 2.991 -1.121 - 6CAP H85 194 1.335 2.971 -1.154 - 6CAP H86 195 1.276 3.203 -0.919 - 6CAP H87 196 1.260 3.331 -1.046 - 6CAP H88 197 1.190 3.174 -1.074 - 4.32429 4.32429 4.32429 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 63800.0 - 197 - 1TET C1 1 1.679 2.517 0.358 - 1TET O1 2 1.673 2.508 0.233 - 1TET C2 3 1.565 2.462 0.438 - 1TET C3 4 1.552 2.485 0.576 - 1TET C4 5 1.459 2.415 0.652 - 1TET C5 6 1.368 2.323 0.599 - 1TET C6 7 1.284 2.240 0.684 - 1TET C7 8 1.144 2.205 0.663 - 1TET C8 9 1.081 2.109 0.749 - 1TET C9 10 1.140 2.066 0.873 - 1TET O2 11 1.065 1.985 0.954 - 1TET C10 12 1.120 1.929 1.071 - 1TET C11 13 1.270 2.104 0.893 - 1TET C12 14 1.344 2.180 0.801 - 1TET C13 15 1.059 2.268 0.558 - 1TET C14 16 0.971 2.195 0.485 - 1TET C15 17 0.882 2.257 0.399 - 1TET C16 18 0.882 2.394 0.375 - 1TET C17 19 0.968 2.475 0.448 - 1TET C18 20 1.061 2.407 0.538 - 1TET C19 21 0.970 2.628 0.454 - 1TET N1 22 1.103 2.681 0.473 - 1TET C20 23 0.881 2.676 0.567 - 1TET C21 24 1.365 2.311 0.460 - 1TET C22 25 1.469 2.375 0.385 - 1TET H1 26 1.624 2.547 0.630 - 1TET H2 27 1.459 2.424 0.761 - 1TET H3 28 0.977 2.083 0.735 - 1TET H4 29 1.215 1.878 1.052 - 1TET H5 30 1.047 1.868 1.126 - 1TET H6 31 1.134 2.010 1.142 - 1TET H7 32 1.314 2.074 0.988 - 1TET H8 33 1.447 2.207 0.827 - 1TET H9 34 0.977 2.089 0.507 - 1TET H10 35 0.813 2.202 0.336 - 1TET H11 36 0.814 2.440 0.304 - 1TET H12 37 1.126 2.463 0.604 - 1TET H13 38 0.935 2.672 0.360 - 1TET H14 39 1.146 2.637 0.555 - 1TET H15 40 0.926 2.645 0.662 - 1TET H16 41 0.779 2.640 0.550 - 1TET H17 42 0.879 2.785 0.572 - 1TET H18 43 1.286 2.253 0.412 - 1TET H19 44 1.468 2.357 0.278 - 2TET C23 45 1.190 2.710 0.377 - 2TET O3 46 1.157 2.712 0.263 - 2TET C24 47 1.326 2.751 0.412 - 2TET C25 48 1.423 2.774 0.309 - 2TET C26 49 1.546 2.834 0.336 - 2TET C27 50 1.588 2.854 0.468 - 2TET C28 51 1.721 2.909 0.493 - 2TET C29 52 1.762 3.030 0.420 - 2TET C30 53 1.894 3.065 0.446 - 2TET C31 54 1.990 3.002 0.526 - 2TET O4 55 2.122 3.048 0.526 - 2TET C32 56 2.214 3.007 0.625 - 2TET C33 57 1.947 2.887 0.588 - 2TET C34 58 1.814 2.841 0.575 - 2TET C35 59 1.678 3.121 0.333 - 2TET C36 60 1.546 3.162 0.365 - 2TET C37 61 1.478 3.259 0.286 - 2TET C38 62 1.545 3.313 0.179 - 2TET C39 63 1.671 3.269 0.132 - 2TET C40 64 1.736 3.174 0.213 - 2TET C41 65 1.733 3.314 0.003 - 2TET N2 66 1.621 3.314 -0.090 - 2TET C42 67 1.855 3.233 -0.045 - 2TET C43 68 1.498 2.816 0.574 - 2TET C44 69 1.365 2.773 0.548 - 2TET H20 70 1.402 2.769 0.203 - 2TET H21 71 1.614 2.856 0.255 - 2TET H22 72 1.938 3.154 0.401 - 2TET H23 73 2.231 2.900 0.613 - 2TET H24 74 2.170 3.025 0.722 - 2TET H25 75 2.307 3.064 0.613 - 2TET H26 76 2.018 2.832 0.647 - 2TET H27 77 1.782 2.751 0.628 - 2TET H28 78 1.513 3.116 0.457 - 2TET H29 79 1.382 3.304 0.310 - 2TET H30 80 1.496 3.396 0.129 - 2TET H31 81 1.841 3.150 0.194 - 2TET H32 82 1.763 3.418 0.013 - 2TET H33 83 1.559 3.233 -0.096 - 2TET H34 84 1.943 3.253 0.016 - 2TET H35 85 1.876 3.258 -0.150 - 2TET H36 86 1.843 3.124 -0.047 - 2TET H37 87 1.530 2.815 0.678 - 2TET H38 88 1.283 2.756 0.617 - 3TET C45 89 1.578 3.418 -0.171 - 3TET O5 90 1.655 3.510 -0.197 - 3TET C46 91 1.443 3.418 -0.226 - 3TET C47 92 1.403 3.518 -0.318 - 3TET C48 93 1.273 3.519 -0.371 - 3TET C49 94 1.178 3.422 -0.342 - 3TET C50 95 1.041 3.428 -0.402 - 3TET C51 96 0.971 3.313 -0.451 - 3TET C52 97 0.846 3.335 -0.517 - 3TET C53 98 0.797 3.463 -0.539 - 3TET O6 99 0.674 3.460 -0.599 - 3TET C54 100 0.610 3.583 -0.629 - 3TET C55 101 0.866 3.575 -0.492 - 3TET C56 102 0.983 3.555 -0.416 - 3TET C57 103 1.027 3.172 -0.441 - 3TET C58 104 0.944 3.075 -0.383 - 3TET C59 105 0.993 2.940 -0.376 - 3TET C60 106 1.110 2.908 -0.436 - 3TET C61 107 1.196 3.007 -0.492 - 3TET C62 108 1.147 3.142 -0.499 - 3TET C63 109 1.332 2.970 -0.546 - 3TET N3 110 1.418 3.089 -0.566 - 3TET C64 111 1.316 2.900 -0.681 - 3TET C65 112 1.216 3.323 -0.245 - 3TET C66 113 1.346 3.326 -0.192 - 3TET H39 114 1.475 3.593 -0.348 - 3TET H40 115 1.242 3.599 -0.439 - 3TET H41 116 0.798 3.246 -0.553 - 3TET H42 117 0.677 3.655 -0.677 - 3TET H43 118 0.573 3.628 -0.535 - 3TET H44 119 0.531 3.552 -0.697 - 3TET H45 120 0.824 3.674 -0.497 - 3TET H46 121 1.022 3.646 -0.373 - 3TET H47 122 0.849 3.098 -0.335 - 3TET H48 123 0.933 2.861 -0.335 - 3TET H49 124 1.146 2.805 -0.434 - 3TET H50 125 1.190 3.221 -0.560 - 3TET H51 126 1.374 2.897 -0.476 - 3TET H52 127 1.439 3.118 -0.661 - 3TET H53 128 1.245 2.954 -0.746 - 3TET H54 129 1.271 2.801 -0.671 - 3TET H55 130 1.416 2.886 -0.723 - 3TET H56 131 1.150 3.248 -0.202 - 3TET H57 132 1.366 3.257 -0.110 - 4TET C67 133 1.499 3.146 -0.466 - 4TET O7 134 1.501 3.090 -0.360 - 4TET C68 135 1.591 3.252 -0.498 - 4TET C69 136 1.713 3.270 -0.428 - 4TET C70 137 1.796 3.383 -0.454 - 4TET C71 138 1.762 3.472 -0.556 - 4TET C72 139 1.839 3.595 -0.575 - 4TET C73 140 1.899 3.645 -0.691 - 4TET C74 141 1.966 3.770 -0.680 - 4TET C75 142 1.982 3.841 -0.559 - 4TET O8 143 2.052 3.960 -0.559 - 4TET C76 144 2.109 4.005 -0.437 - 4TET C77 145 1.924 3.791 -0.443 - 4TET C78 146 1.855 3.667 -0.453 - 4TET C79 147 1.897 3.573 -0.828 - 4TET C80 148 1.909 3.654 -0.945 - 4TET C81 149 1.910 3.597 -1.071 - 4TET C82 150 1.884 3.456 -1.079 - 4TET C83 151 1.874 3.376 -0.966 - 4TET C84 152 1.883 3.438 -0.842 - 4TET C85 153 1.851 3.229 -0.978 - 4TET N4 154 1.739 3.204 -0.895 - 4TET C86 155 1.981 3.162 -0.925 - 4TET C87 156 1.641 3.450 -0.633 - 4TET C88 157 1.554 3.345 -0.601 - 4TET H58 158 1.739 3.209 -0.342 - 4TET H59 159 1.885 3.392 -0.393 - 4TET H60 160 2.022 3.808 -0.765 - 4TET H61 161 2.179 4.088 -0.449 - 4TET H62 162 2.162 3.926 -0.383 - 4TET H63 163 2.032 4.045 -0.371 - 4TET H64 164 1.930 3.836 -0.344 - 4TET H65 165 1.809 3.638 -0.359 - 4TET H66 166 1.903 3.763 -0.938 - 4TET H67 167 1.931 3.667 -1.151 - 4TET H68 168 1.882 3.413 -1.179 - 4TET H69 169 1.888 3.382 -0.749 - 4TET H70 170 1.832 3.190 -1.079 - 4TET H71 171 1.728 3.264 -0.812 - 4TET H72 172 1.995 3.178 -0.818 - 4TET H73 173 2.070 3.197 -0.980 - 4TET H74 174 1.969 3.054 -0.931 - 4TET H75 175 1.615 3.518 -0.713 - 4TET H76 176 1.463 3.331 -0.660 - 5CAP C89 177 1.887 2.619 0.343 - 5CAP O9 178 1.782 2.572 0.427 - 5CAP H77 179 1.851 2.697 0.277 - 5CAP H78 180 1.937 2.535 0.294 - 5CAP H79 181 1.961 2.662 0.411 - 6CAP C90 182 1.515 2.998 -1.247 - 6CAP C91 183 1.487 3.033 -1.100 - 6CAP C92 184 1.451 2.905 -1.024 - 6CAP C93 185 1.361 3.127 -1.104 - 6CAP O10 186 1.614 3.093 -1.054 - 6CAP C94 187 1.624 3.138 -0.925 - 6CAP O11 188 1.547 3.115 -0.832 - 6CAP H80 189 1.431 2.948 -1.295 - 6CAP H81 190 1.598 2.927 -1.240 - 6CAP H82 191 1.549 3.087 -1.301 - 6CAP H83 192 1.409 2.833 -1.096 - 6CAP H84 193 1.376 2.916 -0.944 - 6CAP H85 194 1.541 2.860 -0.983 - 6CAP H86 195 1.388 3.218 -1.158 - 6CAP H87 196 1.273 3.079 -1.148 - 6CAP H88 197 1.332 3.148 -1.000 - 4.30697 4.30697 4.30697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64000.0 - 197 - 1TET C1 1 0.510 2.938 0.458 - 1TET O1 2 0.423 2.934 0.549 - 1TET C2 3 0.647 2.906 0.500 - 1TET C3 4 0.687 2.828 0.615 - 1TET C4 5 0.817 2.802 0.655 - 1TET C5 6 0.918 2.863 0.585 - 1TET C6 7 1.057 2.852 0.634 - 1TET C7 8 1.165 2.826 0.550 - 1TET C8 9 1.292 2.829 0.609 - 1TET C9 10 1.312 2.850 0.751 - 1TET O2 11 1.446 2.852 0.795 - 1TET C10 12 1.474 2.914 0.923 - 1TET C11 13 1.201 2.867 0.826 - 1TET C12 14 1.076 2.862 0.774 - 1TET C13 15 1.157 2.806 0.403 - 1TET C14 16 1.090 2.694 0.346 - 1TET C15 17 1.082 2.684 0.207 - 1TET C16 18 1.137 2.786 0.124 - 1TET C17 19 1.207 2.894 0.181 - 1TET C18 20 1.213 2.906 0.324 - 1TET C19 21 1.268 2.994 0.088 - 1TET N1 22 1.403 2.949 0.062 - 1TET C20 23 1.288 3.139 0.140 - 1TET C21 24 0.888 2.940 0.471 - 1TET C22 25 0.753 2.962 0.432 - 1TET H1 26 0.607 2.783 0.672 - 1TET H2 27 0.831 2.736 0.739 - 1TET H3 28 1.384 2.815 0.553 - 1TET H4 29 1.423 2.858 1.003 - 1TET H5 30 1.440 3.018 0.924 - 1TET H6 31 1.580 2.907 0.946 - 1TET H7 32 1.212 2.908 0.927 - 1TET H8 33 0.994 2.878 0.843 - 1TET H9 34 1.047 2.618 0.408 - 1TET H10 35 1.021 2.604 0.164 - 1TET H11 36 1.143 2.764 0.019 - 1TET H12 37 1.266 2.992 0.366 - 1TET H13 38 1.206 3.000 -0.003 - 1TET H14 39 1.466 2.951 0.142 - 1TET H15 40 1.192 3.190 0.160 - 1TET H16 41 1.341 3.190 0.059 - 1TET H17 42 1.353 3.145 0.228 - 1TET H18 43 0.967 2.991 0.419 - 1TET H19 44 0.726 3.030 0.352 - 2TET C23 45 1.447 2.868 -0.042 - 2TET O3 46 1.364 2.829 -0.124 - 2TET C24 47 1.589 2.833 -0.049 - 2TET C25 48 1.639 2.721 -0.119 - 2TET C26 49 1.773 2.685 -0.116 - 2TET C27 50 1.869 2.766 -0.043 - 2TET C28 51 2.014 2.736 -0.038 - 2TET C29 52 2.122 2.830 -0.042 - 2TET C30 53 2.254 2.789 -0.021 - 2TET C31 54 2.287 2.655 -0.000 - 2TET O4 55 2.422 2.627 0.018 - 2TET C32 56 2.461 2.491 0.055 - 2TET C33 57 2.186 2.564 -0.002 - 2TET C34 58 2.053 2.606 -0.012 - 2TET C35 59 2.106 2.974 -0.069 - 2TET C36 60 2.164 3.069 0.017 - 2TET C37 61 2.146 3.204 -0.008 - 2TET C38 62 2.068 3.243 -0.116 - 2TET C39 63 2.016 3.151 -0.206 - 2TET C40 64 2.034 3.011 -0.178 - 2TET C41 65 1.935 3.198 -0.322 - 2TET N2 66 1.849 3.088 -0.380 - 2TET C42 67 2.020 3.244 -0.440 - 2TET C43 68 1.822 2.880 0.020 - 2TET C44 69 1.687 2.914 0.013 - 2TET H20 70 1.577 2.657 -0.181 - 2TET H21 71 1.805 2.596 -0.168 - 2TET H22 72 2.340 2.855 -0.021 - 2TET H23 73 2.394 2.462 0.135 - 2TET H24 74 2.564 2.483 0.090 - 2TET H25 75 2.442 2.422 -0.029 - 2TET H26 76 2.196 2.456 -0.001 - 2TET H27 77 1.977 2.530 -0.004 - 2TET H28 78 2.221 3.044 0.107 - 2TET H29 79 2.181 3.283 0.057 - 2TET H30 80 2.048 3.350 -0.124 - 2TET H31 81 1.987 2.935 -0.240 - 2TET H32 82 1.878 3.287 -0.288 - 2TET H33 83 1.878 2.991 -0.366 - 2TET H34 84 2.087 3.326 -0.412 - 2TET H35 85 1.953 3.275 -0.521 - 2TET H36 86 2.083 3.164 -0.476 - 2TET H37 87 1.895 2.934 0.081 - 2TET H38 88 1.656 3.001 0.070 - 3TET C45 89 1.739 3.105 -0.455 - 3TET O5 90 1.712 3.217 -0.485 - 3TET C46 91 1.660 2.987 -0.485 - 3TET C47 92 1.552 2.997 -0.573 - 3TET C48 93 1.480 2.882 -0.607 - 3TET C49 94 1.502 2.756 -0.546 - 3TET C50 95 1.428 2.629 -0.574 - 3TET C51 96 1.288 2.613 -0.604 - 3TET C52 97 1.233 2.483 -0.627 - 3TET C53 98 1.313 2.372 -0.625 - 3TET O6 99 1.270 2.242 -0.649 - 3TET C54 100 1.138 2.210 -0.606 - 3TET C55 101 1.450 2.383 -0.607 - 3TET C56 102 1.505 2.507 -0.581 - 3TET C57 103 1.183 2.726 -0.592 - 3TET C58 104 1.103 2.758 -0.700 - 3TET C59 105 1.006 2.854 -0.687 - 3TET C60 106 0.998 2.930 -0.575 - 3TET C61 107 1.077 2.899 -0.460 - 3TET C62 108 1.166 2.793 -0.469 - 3TET C63 109 1.061 2.973 -0.327 - 3TET N3 110 1.194 3.034 -0.293 - 3TET C64 111 1.009 2.891 -0.213 - 3TET C65 112 1.607 2.753 -0.455 - 3TET C66 113 1.688 2.863 -0.422 - 3TET H39 114 1.524 3.094 -0.613 - 3TET H40 115 1.397 2.898 -0.675 - 3TET H41 116 1.127 2.475 -0.649 - 3TET H42 117 1.090 2.276 -0.534 - 3TET H43 118 1.154 2.116 -0.552 - 3TET H44 119 1.072 2.197 -0.693 - 3TET H45 120 1.513 2.294 -0.610 - 3TET H46 121 1.612 2.519 -0.579 - 3TET H47 122 1.122 2.709 -0.794 - 3TET H48 123 0.946 2.888 -0.771 - 3TET H49 124 0.929 3.012 -0.562 - 3TET H50 125 1.229 2.764 -0.386 - 3TET H51 126 0.991 3.056 -0.342 - 3TET H52 127 1.277 2.977 -0.277 - 3TET H53 128 1.002 2.952 -0.122 - 3TET H54 129 1.072 2.805 -0.191 - 3TET H55 130 0.911 2.846 -0.238 - 3TET H56 131 1.635 2.662 -0.403 - 3TET H57 132 1.764 2.845 -0.347 - 4TET C67 133 1.210 3.166 -0.254 - 4TET O7 134 1.120 3.249 -0.269 - 4TET C68 135 1.342 3.222 -0.205 - 4TET C69 136 1.346 3.357 -0.167 - 4TET C70 137 1.472 3.409 -0.123 - 4TET C71 138 1.585 3.333 -0.120 - 4TET C72 139 1.711 3.381 -0.056 - 4TET C73 140 1.768 3.508 -0.087 - 4TET C74 141 1.876 3.558 -0.007 - 4TET C75 142 1.923 3.490 0.104 - 4TET O8 143 2.019 3.557 0.177 - 4TET C76 144 2.064 3.489 0.300 - 4TET C77 145 1.867 3.362 0.126 - 4TET C78 146 1.765 3.313 0.053 - 4TET C79 147 1.719 3.590 -0.201 - 4TET C80 148 1.711 3.732 -0.180 - 4TET C81 149 1.679 3.818 -0.287 - 4TET C82 150 1.664 3.770 -0.413 - 4TET C83 151 1.685 3.631 -0.441 - 4TET C84 152 1.707 3.545 -0.328 - 4TET C85 153 1.672 3.572 -0.578 - 4TET N4 154 1.590 3.459 -0.586 - 4TET C86 155 1.810 3.528 -0.627 - 4TET C87 156 1.580 3.199 -0.171 - 4TET C88 157 1.456 3.145 -0.209 - 4TET H58 158 1.257 3.419 -0.166 - 4TET H59 159 1.476 3.510 -0.084 - 4TET H60 160 1.917 3.659 -0.017 - 4TET H61 161 2.144 3.545 0.348 - 4TET H62 162 2.100 3.388 0.279 - 4TET H63 163 1.981 3.485 0.371 - 4TET H64 164 1.904 3.303 0.209 - 4TET H65 165 1.719 3.222 0.092 - 4TET H66 166 1.731 3.772 -0.081 - 4TET H67 167 1.668 3.926 -0.281 - 4TET H68 168 1.650 3.839 -0.495 - 4TET H69 169 1.724 3.439 -0.348 - 4TET H70 170 1.638 3.654 -0.644 - 4TET H71 171 1.626 3.367 -0.560 - 4TET H72 172 1.857 3.460 -0.556 - 4TET H73 173 1.879 3.613 -0.638 - 4TET H74 174 1.801 3.473 -0.721 - 4TET H75 175 1.667 3.135 -0.169 - 4TET H76 176 1.453 3.040 -0.236 - 5CAP C89 177 0.352 3.015 0.304 - 5CAP O9 178 0.486 2.974 0.328 - 5CAP H77 179 0.343 3.050 0.201 - 5CAP H78 180 0.325 3.094 0.375 - 5CAP H79 181 0.288 2.927 0.317 - 6CAP C90 182 1.231 3.375 -0.831 - 6CAP C91 183 1.256 3.330 -0.678 - 6CAP C92 184 1.211 3.185 -0.661 - 6CAP C93 185 1.163 3.403 -0.586 - 6CAP O10 186 1.397 3.332 -0.645 - 6CAP C94 187 1.455 3.450 -0.627 - 6CAP O11 188 1.404 3.559 -0.639 - 6CAP H80 189 1.279 3.472 -0.847 - 6CAP H81 190 1.125 3.375 -0.855 - 6CAP H82 191 1.281 3.310 -0.904 - 6CAP H83 192 1.204 3.161 -0.554 - 6CAP H84 193 1.291 3.124 -0.705 - 6CAP H85 194 1.121 3.159 -0.717 - 6CAP H86 195 1.163 3.511 -0.599 - 6CAP H87 196 1.061 3.368 -0.604 - 6CAP H88 197 1.181 3.382 -0.480 - 4.31939 4.31939 4.31939 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64200.0 - 197 - 1TET C1 1 1.443 2.459 0.226 - 1TET O1 2 1.367 2.495 0.131 - 1TET C2 3 1.376 2.400 0.342 - 1TET C3 4 1.443 2.368 0.462 - 1TET C4 5 1.386 2.304 0.572 - 1TET C5 6 1.252 2.276 0.573 - 1TET C6 7 1.187 2.214 0.690 - 1TET C7 8 1.055 2.242 0.726 - 1TET C8 9 0.992 2.169 0.828 - 1TET C9 10 1.058 2.061 0.894 - 1TET O2 11 0.982 1.993 0.992 - 1TET C10 12 1.053 1.916 1.090 - 1TET C11 13 1.191 2.037 0.861 - 1TET C12 14 1.252 2.114 0.763 - 1TET C13 15 0.974 2.353 0.670 - 1TET C14 16 0.842 2.330 0.622 - 1TET C15 17 0.768 2.437 0.565 - 1TET C16 18 0.826 2.562 0.564 - 1TET C17 19 0.954 2.584 0.602 - 1TET C18 20 1.030 2.482 0.663 - 1TET C19 21 1.015 2.722 0.597 - 1TET N1 22 1.155 2.716 0.557 - 1TET C20 23 0.999 2.784 0.738 - 1TET C21 24 1.184 2.311 0.454 - 1TET C22 25 1.239 2.368 0.344 - 1TET H1 26 1.549 2.386 0.473 - 1TET H2 27 1.451 2.272 0.653 - 1TET H3 28 0.893 2.200 0.860 - 1TET H4 29 1.005 1.926 1.188 - 1TET H5 30 1.149 1.960 1.114 - 1TET H6 31 1.076 1.812 1.064 - 1TET H7 32 1.245 1.954 0.908 - 1TET H8 33 1.354 2.089 0.737 - 1TET H9 34 0.805 2.230 0.640 - 1TET H10 35 0.670 2.414 0.527 - 1TET H11 36 0.767 2.642 0.520 - 1TET H12 37 1.131 2.492 0.701 - 1TET H13 38 0.956 2.780 0.525 - 1TET H14 39 1.213 2.642 0.597 - 1TET H15 40 0.895 2.816 0.753 - 1TET H16 41 1.078 2.859 0.747 - 1TET H17 42 1.019 2.711 0.817 - 1TET H18 43 1.078 2.289 0.440 - 1TET H19 44 1.185 2.387 0.253 - 2TET C23 45 1.208 2.806 0.465 - 2TET O3 46 1.138 2.898 0.420 - 2TET C24 47 1.343 2.797 0.421 - 2TET C25 48 1.389 2.864 0.305 - 2TET C26 49 1.531 2.867 0.276 - 2TET C27 50 1.620 2.799 0.358 - 2TET C28 51 1.769 2.798 0.337 - 2TET C29 52 1.844 2.912 0.310 - 2TET C30 53 1.983 2.905 0.290 - 2TET C31 54 2.055 2.783 0.304 - 2TET O4 55 2.190 2.773 0.284 - 2TET C32 56 2.255 2.857 0.191 - 2TET C33 57 1.975 2.670 0.331 - 2TET C34 58 1.842 2.677 0.351 - 2TET C35 59 1.782 3.052 0.298 - 2TET C36 60 1.702 3.111 0.398 - 2TET C37 61 1.645 3.232 0.369 - 2TET C38 62 1.662 3.302 0.252 - 2TET C39 63 1.744 3.248 0.152 - 2TET C40 64 1.800 3.116 0.172 - 2TET C41 65 1.771 3.323 0.027 - 2TET N2 66 1.653 3.312 -0.054 - 2TET C42 67 1.892 3.277 -0.055 - 2TET C43 68 1.566 2.737 0.473 - 2TET C44 69 1.433 2.731 0.505 - 2TET H20 70 1.319 2.910 0.237 - 2TET H21 71 1.556 2.927 0.188 - 2TET H22 72 2.035 2.999 0.277 - 2TET H23 73 2.281 2.950 0.244 - 2TET H24 74 2.190 2.884 0.107 - 2TET H25 75 2.341 2.811 0.141 - 2TET H26 76 2.023 2.575 0.350 - 2TET H27 77 1.782 2.589 0.375 - 2TET H28 78 1.689 3.055 0.489 - 2TET H29 79 1.570 3.274 0.435 - 2TET H30 80 1.608 3.395 0.250 - 2TET H31 81 1.862 3.072 0.095 - 2TET H32 82 1.791 3.428 0.049 - 2TET H33 83 1.628 3.219 -0.088 - 2TET H34 84 1.980 3.262 0.009 - 2TET H35 85 1.907 3.358 -0.128 - 2TET H36 86 1.872 3.180 -0.100 - 2TET H37 87 1.639 2.691 0.539 - 2TET H38 88 1.390 2.686 0.594 - 3TET C45 89 1.587 3.412 -0.114 - 3TET O5 90 1.623 3.527 -0.102 - 3TET C46 91 1.463 3.380 -0.184 - 3TET C47 92 1.420 3.462 -0.289 - 3TET C48 93 1.294 3.435 -0.346 - 3TET C49 94 1.216 3.325 -0.311 - 3TET C50 95 1.080 3.303 -0.367 - 3TET C51 96 1.040 3.172 -0.411 - 3TET C52 97 0.908 3.166 -0.458 - 3TET C53 98 0.810 3.267 -0.456 - 3TET O6 99 0.679 3.270 -0.503 - 3TET C54 100 0.635 3.147 -0.561 - 3TET C55 101 0.861 3.391 -0.428 - 3TET C56 102 0.992 3.415 -0.385 - 3TET C57 103 1.130 3.052 -0.410 - 3TET C58 104 1.092 2.938 -0.337 - 3TET C59 105 1.174 2.824 -0.339 - 3TET C60 106 1.300 2.828 -0.402 - 3TET C61 107 1.344 2.949 -0.466 - 3TET C62 108 1.256 3.059 -0.470 - 3TET C63 109 1.482 2.953 -0.527 - 3TET N3 110 1.533 3.086 -0.537 - 3TET C64 111 1.482 2.902 -0.671 - 3TET C65 112 1.261 3.245 -0.207 - 3TET C66 113 1.382 3.273 -0.140 - 3TET H39 114 1.484 3.542 -0.325 - 3TET H40 115 1.259 3.506 -0.420 - 3TET H41 116 0.882 3.067 -0.496 - 3TET H42 117 0.617 3.073 -0.481 - 3TET H43 118 0.710 3.097 -0.624 - 3TET H44 119 0.539 3.164 -0.610 - 3TET H45 120 0.790 3.474 -0.438 - 3TET H46 121 1.027 3.510 -0.348 - 3TET H47 122 0.994 2.934 -0.289 - 3TET H48 123 1.136 2.730 -0.299 - 3TET H49 124 1.360 2.739 -0.416 - 3TET H50 125 1.277 3.153 -0.518 - 3TET H51 126 1.545 2.888 -0.467 - 3TET H52 127 1.538 3.132 -0.628 - 3TET H53 128 1.451 2.977 -0.745 - 3TET H54 129 1.414 2.817 -0.683 - 3TET H55 130 1.583 2.872 -0.697 - 3TET H56 131 1.210 3.156 -0.171 - 3TET H57 132 1.423 3.224 -0.053 - 4TET C67 133 1.612 3.147 -0.445 - 4TET O7 134 1.644 3.088 -0.343 - 4TET C68 135 1.668 3.283 -0.475 - 4TET C69 136 1.773 3.337 -0.402 - 4TET C70 137 1.808 3.467 -0.415 - 4TET C71 138 1.737 3.551 -0.502 - 4TET C72 139 1.783 3.690 -0.519 - 4TET C73 140 1.804 3.749 -0.647 - 4TET C74 141 1.827 3.887 -0.646 - 4TET C75 142 1.833 3.959 -0.527 - 4TET O8 143 1.856 4.095 -0.526 - 4TET C76 144 1.942 4.151 -0.625 - 4TET C77 145 1.827 3.900 -0.399 - 4TET C78 146 1.796 3.763 -0.400 - 4TET C79 147 1.789 3.680 -0.774 - 4TET C80 148 1.724 3.734 -0.886 - 4TET C81 149 1.719 3.669 -1.011 - 4TET C82 150 1.783 3.545 -1.020 - 4TET C83 151 1.840 3.481 -0.909 - 4TET C84 152 1.842 3.551 -0.786 - 4TET C85 153 1.894 3.340 -0.917 - 4TET N4 154 1.808 3.245 -0.844 - 4TET C86 155 2.036 3.325 -0.858 - 4TET C87 156 1.627 3.504 -0.573 - 4TET C88 157 1.590 3.375 -0.554 - 4TET H58 158 1.828 3.270 -0.339 - 4TET H59 159 1.896 3.503 -0.362 - 4TET H60 160 1.834 3.940 -0.740 - 4TET H61 161 1.921 4.131 -0.730 - 4TET H62 162 2.043 4.111 -0.607 - 4TET H63 163 1.946 4.258 -0.608 - 4TET H64 164 1.838 3.957 -0.308 - 4TET H65 165 1.780 3.712 -0.305 - 4TET H66 166 1.674 3.829 -0.870 - 4TET H67 167 1.678 3.724 -1.095 - 4TET H68 168 1.785 3.505 -1.121 - 4TET H69 169 1.889 3.499 -0.703 - 4TET H70 170 1.899 3.309 -1.022 - 4TET H71 171 1.815 3.250 -0.743 - 4TET H72 172 2.030 3.318 -0.750 - 4TET H73 173 2.099 3.407 -0.897 - 4TET H74 174 2.084 3.233 -0.892 - 4TET H75 175 1.564 3.571 -0.632 - 4TET H76 176 1.494 3.340 -0.589 - 5CAP C89 177 1.639 2.503 0.104 - 5CAP O9 178 1.577 2.464 0.227 - 5CAP H77 179 1.747 2.518 0.108 - 5CAP H78 180 1.599 2.595 0.060 - 5CAP H79 181 1.619 2.427 0.028 - 6CAP C90 182 1.555 3.252 -1.230 - 6CAP C91 183 1.527 3.214 -1.082 - 6CAP C92 184 1.474 3.068 -1.083 - 6CAP C93 185 1.419 3.306 -1.015 - 6CAP O10 186 1.655 3.219 -1.022 - 6CAP C94 187 1.679 3.217 -0.884 - 6CAP O11 188 1.603 3.176 -0.799 - 6CAP H80 189 1.647 3.203 -1.265 - 6CAP H81 190 1.574 3.360 -1.226 - 6CAP H82 191 1.472 3.219 -1.293 - 6CAP H83 192 1.544 3.001 -1.134 - 6CAP H84 193 1.377 3.062 -1.133 - 6CAP H85 194 1.466 3.027 -0.982 - 6CAP H86 195 1.454 3.409 -1.007 - 6CAP H87 196 1.330 3.299 -1.078 - 6CAP H88 197 1.381 3.275 -0.917 - 4.33250 4.33250 4.33250 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64400.0 - 197 - 1TET C1 1 1.786 2.874 0.775 - 1TET O1 2 1.708 2.862 0.867 - 1TET C2 3 1.769 2.990 0.683 - 1TET C3 4 1.666 3.085 0.695 - 1TET C4 5 1.653 3.185 0.602 - 1TET C5 6 1.741 3.196 0.493 - 1TET C6 7 1.734 3.314 0.404 - 1TET C7 8 1.616 3.374 0.355 - 1TET C8 9 1.630 3.493 0.282 - 1TET C9 10 1.753 3.558 0.255 - 1TET O2 11 1.761 3.672 0.188 - 1TET C10 12 1.812 3.783 0.265 - 1TET C11 13 1.866 3.500 0.313 - 1TET C12 14 1.856 3.388 0.390 - 1TET C13 15 1.483 3.321 0.374 - 1TET C14 16 1.383 3.400 0.432 - 1TET C15 17 1.262 3.342 0.479 - 1TET C16 18 1.236 3.205 0.452 - 1TET C17 19 1.333 3.122 0.384 - 1TET C18 20 1.452 3.185 0.345 - 1TET C19 21 1.302 2.973 0.368 - 1TET N1 22 1.417 2.896 0.406 - 1TET C20 23 1.270 2.951 0.219 - 1TET C21 24 1.840 3.101 0.479 - 1TET C22 25 1.857 2.997 0.578 - 1TET H1 26 1.594 3.077 0.776 - 1TET H2 27 1.579 3.263 0.617 - 1TET H3 28 1.538 3.536 0.244 - 1TET H4 29 1.749 3.797 0.354 - 1TET H5 30 1.798 3.878 0.211 - 1TET H6 31 1.916 3.770 0.294 - 1TET H7 32 1.962 3.549 0.295 - 1TET H8 33 1.953 3.355 0.423 - 1TET H9 34 1.398 3.505 0.452 - 1TET H10 35 1.186 3.395 0.536 - 1TET H11 36 1.143 3.160 0.489 - 1TET H12 37 1.528 3.120 0.302 - 1TET H13 38 1.215 2.941 0.427 - 1TET H14 39 1.504 2.947 0.423 - 1TET H15 40 1.189 3.019 0.192 - 1TET H16 41 1.227 2.851 0.205 - 1TET H17 42 1.352 2.977 0.152 - 1TET H18 43 1.914 3.107 0.399 - 1TET H19 44 1.938 2.926 0.562 - 2TET C23 45 1.438 2.755 0.405 - 2TET O3 46 1.339 2.683 0.408 - 2TET C24 47 1.569 2.694 0.395 - 2TET C25 48 1.590 2.548 0.403 - 2TET C26 49 1.709 2.498 0.369 - 2TET C27 50 1.820 2.574 0.336 - 2TET C28 51 1.948 2.510 0.294 - 2TET C29 52 2.009 2.537 0.175 - 2TET C30 53 2.134 2.480 0.146 - 2TET C31 54 2.194 2.401 0.238 - 2TET O4 55 2.321 2.363 0.207 - 2TET C32 56 2.364 2.243 0.270 - 2TET C33 57 2.130 2.362 0.358 - 2TET C34 58 2.009 2.419 0.385 - 2TET C35 59 1.943 2.625 0.067 - 2TET C36 60 2.025 2.714 -0.005 - 2TET C37 61 1.964 2.796 -0.104 - 2TET C38 62 1.828 2.798 -0.124 - 2TET C39 63 1.751 2.714 -0.052 - 2TET C40 64 1.806 2.627 0.046 - 2TET C41 65 1.601 2.703 -0.077 - 2TET N2 66 1.573 2.719 -0.220 - 2TET C42 67 1.521 2.802 0.009 - 2TET C43 68 1.803 2.711 0.338 - 2TET C44 69 1.680 2.769 0.373 - 2TET H20 70 1.506 2.481 0.417 - 2TET H21 71 1.709 2.388 0.370 - 2TET H22 72 2.190 2.499 0.055 - 2TET H23 73 2.386 2.245 0.376 - 2TET H24 74 2.451 2.201 0.217 - 2TET H25 75 2.286 2.168 0.250 - 2TET H26 76 2.171 2.285 0.424 - 2TET H27 77 1.965 2.385 0.478 - 2TET H28 78 2.132 2.708 0.014 - 2TET H29 79 2.021 2.871 -0.159 - 2TET H30 80 1.782 2.867 -0.194 - 2TET H31 81 1.751 2.546 0.094 - 2TET H32 82 1.575 2.599 -0.049 - 2TET H33 83 1.550 2.811 -0.256 - 2TET H34 84 1.415 2.776 0.014 - 2TET H35 85 1.528 2.903 -0.032 - 2TET H36 86 1.557 2.804 0.112 - 2TET H37 87 1.886 2.773 0.307 - 2TET H38 88 1.675 2.877 0.369 - 3TET C45 89 1.570 2.618 -0.315 - 3TET O5 90 1.610 2.505 -0.285 - 3TET C46 91 1.512 2.640 -0.453 - 3TET C47 92 1.433 2.756 -0.481 - 3TET C48 93 1.379 2.772 -0.612 - 3TET C49 94 1.391 2.671 -0.707 - 3TET C50 95 1.316 2.677 -0.832 - 3TET C51 96 1.297 2.799 -0.916 - 3TET C52 97 1.210 2.790 -1.029 - 3TET C53 98 1.140 2.676 -1.061 - 3TET O6 99 1.050 2.653 -1.163 - 3TET C54 100 0.999 2.771 -1.232 - 3TET C55 101 1.160 2.559 -0.979 - 3TET C56 102 1.244 2.563 -0.867 - 3TET C57 103 1.377 2.927 -0.901 - 3TET C58 104 1.516 2.925 -0.873 - 3TET C59 105 1.593 3.043 -0.877 - 3TET C60 106 1.522 3.161 -0.903 - 3TET C61 107 1.383 3.166 -0.910 - 3TET C62 108 1.312 3.045 -0.917 - 3TET C63 109 1.319 3.304 -0.917 - 3TET N3 110 1.249 3.309 -0.789 - 3TET C64 111 1.231 3.323 -1.036 - 3TET C65 112 1.469 2.552 -0.681 - 3TET C66 113 1.530 2.543 -0.554 - 3TET H39 114 1.409 2.834 -0.410 - 3TET H40 115 1.313 2.855 -0.634 - 3TET H41 116 1.208 2.871 -1.101 - 3TET H42 117 0.971 2.846 -1.158 - 3TET H43 118 0.907 2.750 -1.289 - 3TET H44 119 1.077 2.811 -1.298 - 3TET H45 120 1.111 2.464 -0.997 - 3TET H46 121 1.254 2.478 -0.800 - 3TET H47 122 1.569 2.834 -0.844 - 3TET H48 123 1.700 3.039 -0.858 - 3TET H49 124 1.587 3.247 -0.909 - 3TET H50 125 1.205 3.034 -0.937 - 3TET H51 126 1.396 3.382 -0.924 - 3TET H52 127 1.179 3.238 -0.766 - 3TET H53 128 1.205 3.429 -1.048 - 3TET H54 129 1.140 3.263 -1.041 - 3TET H55 130 1.295 3.291 -1.119 - 3TET H56 131 1.477 2.474 -0.756 - 3TET H57 132 1.585 2.451 -0.541 - 4TET C67 133 1.272 3.402 -0.693 - 4TET O7 134 1.359 3.484 -0.714 - 4TET C68 135 1.183 3.413 -0.575 - 4TET C69 136 1.207 3.495 -0.464 - 4TET C70 137 1.110 3.507 -0.359 - 4TET C71 138 0.982 3.445 -0.368 - 4TET C72 139 0.878 3.475 -0.267 - 4TET C73 140 0.897 3.445 -0.127 - 4TET C74 141 0.794 3.471 -0.034 - 4TET C75 142 0.668 3.522 -0.075 - 4TET O8 143 0.563 3.546 -0.004 - 4TET C76 144 0.588 3.560 0.137 - 4TET C77 145 0.646 3.541 -0.217 - 4TET C78 146 0.750 3.519 -0.310 - 4TET C79 147 1.017 3.379 -0.072 - 4TET C80 148 1.077 3.424 0.055 - 4TET C81 149 1.190 3.359 0.099 - 4TET C82 150 1.245 3.249 0.030 - 4TET C83 151 1.192 3.192 -0.087 - 4TET C84 152 1.071 3.263 -0.130 - 4TET C85 153 1.259 3.081 -0.150 - 4TET N4 154 1.336 3.145 -0.261 - 4TET C86 155 1.176 2.967 -0.203 - 4TET C87 156 0.955 3.371 -0.479 - 4TET C88 157 1.052 3.357 -0.582 - 4TET H58 158 1.305 3.535 -0.445 - 4TET H59 159 1.130 3.571 -0.274 - 4TET H60 160 0.814 3.472 0.072 - 4TET H61 161 0.650 3.647 0.157 - 4TET H62 162 0.628 3.471 0.185 - 4TET H63 163 0.489 3.578 0.181 - 4TET H64 164 0.550 3.581 -0.245 - 4TET H65 165 0.731 3.548 -0.413 - 4TET H66 166 1.037 3.506 0.113 - 4TET H67 167 1.235 3.396 0.191 - 4TET H68 168 1.333 3.197 0.064 - 4TET H69 169 1.024 3.227 -0.222 - 4TET H70 170 1.327 3.041 -0.074 - 4TET H71 171 1.311 3.239 -0.290 - 4TET H72 172 1.248 2.896 -0.247 - 4TET H73 173 1.104 3.003 -0.277 - 4TET H74 174 1.113 2.928 -0.123 - 4TET H75 175 0.857 3.329 -0.495 - 4TET H76 176 1.025 3.290 -0.663 - 5CAP C89 177 1.905 2.682 0.827 - 5CAP O9 178 1.891 2.802 0.753 - 5CAP H77 179 2.005 2.639 0.811 - 5CAP H78 180 1.826 2.616 0.792 - 5CAP H79 181 1.897 2.707 0.934 - 6CAP C90 182 1.634 3.278 -0.578 - 6CAP C91 183 1.627 3.172 -0.464 - 6CAP C92 184 1.737 3.223 -0.362 - 6CAP C93 185 1.643 3.036 -0.537 - 6CAP O10 186 1.502 3.193 -0.402 - 6CAP C94 187 1.462 3.113 -0.305 - 6CAP O11 188 1.519 3.015 -0.261 - 6CAP H80 189 1.618 3.377 -0.537 - 6CAP H81 190 1.559 3.259 -0.655 - 6CAP H82 191 1.734 3.283 -0.624 - 6CAP H83 192 1.757 3.141 -0.291 - 6CAP H84 193 1.715 3.317 -0.310 - 6CAP H85 194 1.829 3.249 -0.415 - 6CAP H86 195 1.729 3.045 -0.604 - 6CAP H87 196 1.666 2.953 -0.468 - 6CAP H88 197 1.555 3.024 -0.599 - 4.31979 4.31979 4.31979 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 65200.0 - 197 - 1TET C1 1 1.208 2.494 0.435 - 1TET O1 2 1.102 2.541 0.396 - 1TET C2 3 1.221 2.462 0.580 - 1TET C3 4 1.350 2.445 0.635 - 1TET C4 5 1.365 2.433 0.774 - 1TET C5 6 1.255 2.446 0.863 - 1TET C6 7 1.278 2.439 1.006 - 1TET C7 8 1.229 2.536 1.100 - 1TET C8 9 1.255 2.522 1.239 - 1TET C9 10 1.331 2.412 1.280 - 1TET O2 11 1.362 2.410 1.415 - 1TET C10 12 1.402 2.278 1.464 - 1TET C11 13 1.380 2.317 1.183 - 1TET C12 14 1.345 2.336 1.052 - 1TET C13 15 1.154 2.654 1.060 - 1TET C14 16 1.038 2.689 1.129 - 1TET C15 17 0.965 2.807 1.090 - 1TET C16 18 1.017 2.888 0.991 - 1TET C17 19 1.135 2.856 0.925 - 1TET C18 20 1.208 2.744 0.966 - 1TET C19 21 1.191 2.960 0.832 - 1TET N1 22 1.253 2.898 0.716 - 1TET C20 23 1.307 3.040 0.903 - 1TET C21 24 1.124 2.463 0.803 - 1TET C22 25 1.111 2.469 0.665 - 1TET H1 26 1.440 2.441 0.575 - 1TET H2 27 1.466 2.418 0.811 - 1TET H3 28 1.244 2.597 1.315 - 1TET H4 29 1.501 2.257 1.422 - 1TET H5 30 1.331 2.200 1.433 - 1TET H6 31 1.410 2.276 1.573 - 1TET H7 32 1.437 2.229 1.212 - 1TET H8 33 1.388 2.266 0.981 - 1TET H9 34 0.996 2.615 1.194 - 1TET H10 35 0.870 2.833 1.137 - 1TET H11 36 0.959 2.975 0.961 - 1TET H12 37 1.306 2.739 0.922 - 1TET H13 38 1.112 3.025 0.793 - 1TET H14 39 1.321 2.825 0.735 - 1TET H15 40 1.265 3.079 0.995 - 1TET H16 41 1.334 3.127 0.842 - 1TET H17 42 1.398 2.981 0.922 - 1TET H18 43 1.037 2.457 0.866 - 1TET H19 44 1.013 2.482 0.619 - 2TET C23 45 1.263 2.944 0.587 - 2TET O3 46 1.183 3.035 0.557 - 2TET C24 47 1.351 2.885 0.489 - 2TET C25 48 1.357 2.922 0.353 - 2TET C26 49 1.451 2.870 0.269 - 2TET C27 50 1.539 2.767 0.311 - 2TET C28 51 1.642 2.706 0.215 - 2TET C29 52 1.730 2.785 0.132 - 2TET C30 53 1.813 2.713 0.038 - 2TET C31 54 1.809 2.576 0.027 - 2TET O4 55 1.887 2.514 -0.065 - 2TET C32 56 1.958 2.399 -0.023 - 2TET C33 57 1.729 2.504 0.111 - 2TET C34 58 1.650 2.565 0.206 - 2TET C35 59 1.740 2.927 0.128 - 2TET C36 60 1.737 3.000 0.247 - 2TET C37 61 1.765 3.136 0.240 - 2TET C38 62 1.791 3.204 0.118 - 2TET C39 63 1.794 3.130 0.003 - 2TET C40 64 1.764 2.995 0.010 - 2TET C41 65 1.816 3.193 -0.131 - 2TET N2 66 1.722 3.141 -0.232 - 2TET C42 67 1.951 3.156 -0.177 - 2TET C43 68 1.521 2.712 0.441 - 2TET C44 69 1.432 2.774 0.532 - 2TET H20 70 1.285 2.997 0.320 - 2TET H21 71 1.461 2.909 0.169 - 2TET H22 72 1.875 2.765 -0.034 - 2TET H23 73 2.056 2.394 -0.071 - 2TET H24 74 1.902 2.308 -0.048 - 2TET H25 75 1.984 2.404 0.083 - 2TET H26 76 1.727 2.395 0.105 - 2TET H27 77 1.589 2.508 0.276 - 2TET H28 78 1.723 2.954 0.344 - 2TET H29 79 1.756 3.198 0.328 - 2TET H30 80 1.794 3.312 0.109 - 2TET H31 81 1.761 2.936 -0.081 - 2TET H32 82 1.810 3.302 -0.132 - 2TET H33 83 1.752 3.063 -0.290 - 2TET H34 84 1.979 3.195 -0.275 - 2TET H35 85 1.968 3.048 -0.181 - 2TET H36 86 2.024 3.201 -0.109 - 2TET H37 87 1.584 2.633 0.478 - 2TET H38 88 1.426 2.721 0.626 - 3TET C45 89 1.593 3.187 -0.247 - 3TET O5 90 1.560 3.284 -0.184 - 3TET C46 91 1.500 3.117 -0.340 - 3TET C47 92 1.389 3.187 -0.384 - 3TET C48 93 1.289 3.120 -0.465 - 3TET C49 94 1.304 2.984 -0.499 - 3TET C50 95 1.203 2.919 -0.591 - 3TET C51 96 1.233 2.834 -0.695 - 3TET C52 97 1.126 2.786 -0.773 - 3TET C53 98 0.993 2.816 -0.752 - 3TET O6 99 0.902 2.763 -0.832 - 3TET C54 100 0.766 2.757 -0.789 - 3TET C55 101 0.965 2.905 -0.649 - 3TET C56 102 1.069 2.946 -0.559 - 3TET C57 103 1.371 2.798 -0.737 - 3TET C58 104 1.408 2.666 -0.735 - 3TET C59 105 1.538 2.631 -0.771 - 3TET C60 106 1.626 2.731 -0.817 - 3TET C61 107 1.590 2.866 -0.811 - 3TET C62 108 1.457 2.901 -0.774 - 3TET C63 109 1.682 2.971 -0.849 - 3TET N3 110 1.667 3.096 -0.776 - 3TET C64 111 1.661 2.999 -0.997 - 3TET C65 112 1.415 2.912 -0.448 - 3TET C66 113 1.508 2.981 -0.368 - 3TET H39 114 1.371 3.292 -0.361 - 3TET H40 115 1.206 3.178 -0.505 - 3TET H41 116 1.146 2.719 -0.855 - 3TET H42 117 0.775 2.735 -0.682 - 3TET H43 118 0.707 2.688 -0.850 - 3TET H44 119 0.724 2.858 -0.792 - 3TET H45 120 0.868 2.941 -0.617 - 3TET H46 121 1.032 3.000 -0.472 - 3TET H47 122 1.338 2.590 -0.702 - 3TET H48 123 1.565 2.526 -0.774 - 3TET H49 124 1.724 2.701 -0.853 - 3TET H50 125 1.422 3.003 -0.772 - 3TET H51 126 1.784 2.932 -0.837 - 3TET H52 127 1.620 3.169 -0.828 - 3TET H53 128 1.566 3.053 -1.000 - 3TET H54 129 1.664 2.907 -1.058 - 3TET H55 130 1.738 3.063 -1.042 - 3TET H56 131 1.439 2.809 -0.471 - 3TET H57 132 1.596 2.934 -0.325 - 4TET C67 133 1.731 3.137 -0.664 - 4TET O7 134 1.806 3.061 -0.603 - 4TET C68 135 1.709 3.267 -0.602 - 4TET C69 136 1.795 3.329 -0.510 - 4TET C70 137 1.757 3.451 -0.454 - 4TET C71 138 1.634 3.511 -0.485 - 4TET C72 139 1.591 3.639 -0.416 - 4TET C73 140 1.551 3.758 -0.483 - 4TET C74 141 1.515 3.868 -0.404 - 4TET C75 142 1.529 3.866 -0.264 - 4TET O8 143 1.500 3.982 -0.204 - 4TET C76 144 1.535 3.994 -0.064 - 4TET C77 145 1.572 3.756 -0.199 - 4TET C78 146 1.597 3.640 -0.277 - 4TET C79 147 1.536 3.760 -0.635 - 4TET C80 148 1.423 3.815 -0.697 - 4TET C81 149 1.410 3.811 -0.832 - 4TET C82 150 1.515 3.771 -0.909 - 4TET C83 151 1.627 3.708 -0.856 - 4TET C84 152 1.637 3.703 -0.715 - 4TET C85 153 1.740 3.651 -0.941 - 4TET N4 154 1.738 3.505 -0.940 - 4TET C86 155 1.878 3.702 -0.895 - 4TET C87 156 1.544 3.450 -0.577 - 4TET C88 157 1.588 3.330 -0.637 - 4TET H58 158 1.883 3.271 -0.484 - 4TET H59 159 1.836 3.501 -0.399 - 4TET H60 160 1.488 3.961 -0.452 - 4TET H61 161 1.499 3.913 0.002 - 4TET H62 162 1.498 4.087 -0.021 - 4TET H63 163 1.644 3.992 -0.065 - 4TET H64 164 1.578 3.755 -0.091 - 4TET H65 165 1.624 3.552 -0.220 - 4TET H66 166 1.343 3.853 -0.634 - 4TET H67 167 1.319 3.851 -0.875 - 4TET H68 168 1.504 3.790 -1.015 - 4TET H69 169 1.731 3.668 -0.673 - 4TET H70 170 1.726 3.688 -1.043 - 4TET H71 171 1.777 3.456 -0.859 - 4TET H72 172 1.960 3.655 -0.952 - 4TET H73 173 1.901 3.676 -0.791 - 4TET H74 174 1.880 3.812 -0.895 - 4TET H75 175 1.448 3.490 -0.608 - 4TET H76 176 1.526 3.299 -0.721 - 5CAP C89 177 1.282 2.486 0.209 - 5CAP O9 178 1.313 2.457 0.348 - 5CAP H77 179 1.363 2.462 0.139 - 5CAP H78 180 1.258 2.592 0.196 - 5CAP H79 181 1.199 2.428 0.169 - 6CAP C90 182 1.421 3.505 -1.280 - 6CAP C91 183 1.492 3.399 -1.189 - 6CAP C92 184 1.534 3.284 -1.280 - 6CAP C93 185 1.388 3.355 -1.088 - 6CAP O10 186 1.594 3.471 -1.128 - 6CAP C94 187 1.655 3.427 -1.018 - 6CAP O11 188 1.651 3.306 -0.977 - 6CAP H80 189 1.333 3.463 -1.329 - 6CAP H81 190 1.487 3.545 -1.357 - 6CAP H82 191 1.383 3.589 -1.222 - 6CAP H83 192 1.609 3.226 -1.226 - 6CAP H84 193 1.586 3.326 -1.366 - 6CAP H85 194 1.462 3.205 -1.307 - 6CAP H86 195 1.294 3.327 -1.139 - 6CAP H87 196 1.430 3.272 -1.030 - 6CAP H88 197 1.350 3.433 -1.023 - 4.31941 4.31941 4.31941 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 65600.0 - 197 - 1TET C1 1 1.208 2.439 0.517 - 1TET O1 2 1.105 2.381 0.493 - 1TET C2 3 1.253 2.439 0.659 - 1TET C3 4 1.392 2.438 0.685 - 1TET C4 5 1.437 2.442 0.819 - 1TET C5 6 1.351 2.453 0.926 - 1TET C6 7 1.404 2.449 1.065 - 1TET C7 8 1.379 2.544 1.167 - 1TET C8 9 1.419 2.527 1.304 - 1TET C9 10 1.498 2.412 1.335 - 1TET O2 11 1.546 2.404 1.466 - 1TET C10 12 1.622 2.297 1.508 - 1TET C11 13 1.529 2.328 1.232 - 1TET C12 14 1.487 2.346 1.100 - 1TET C13 15 1.296 2.661 1.149 - 1TET C14 16 1.173 2.665 1.215 - 1TET C15 17 1.087 2.777 1.194 - 1TET C16 18 1.131 2.889 1.112 - 1TET C17 19 1.252 2.879 1.040 - 1TET C18 20 1.331 2.761 1.059 - 1TET C19 21 1.291 2.989 0.942 - 1TET N1 22 1.359 2.937 0.825 - 1TET C20 23 1.386 3.090 1.006 - 1TET C21 24 1.208 2.464 0.895 - 1TET C22 25 1.162 2.453 0.764 - 1TET H1 26 1.452 2.415 0.597 - 1TET H2 27 1.545 2.433 0.835 - 1TET H3 28 1.392 2.591 1.387 - 1TET H4 29 1.642 2.307 1.615 - 1TET H5 30 1.712 2.285 1.446 - 1TET H6 31 1.562 2.209 1.490 - 1TET H7 32 1.593 2.242 1.249 - 1TET H8 33 1.502 2.272 1.021 - 1TET H9 34 1.140 2.578 1.270 - 1TET H10 35 0.995 2.790 1.249 - 1TET H11 36 1.064 2.972 1.092 - 1TET H12 37 1.424 2.748 1.004 - 1TET H13 38 1.202 3.044 0.912 - 1TET H14 39 1.437 2.873 0.840 - 1TET H15 40 1.418 3.168 0.937 - 1TET H16 41 1.478 3.046 1.047 - 1TET H17 42 1.329 3.139 1.087 - 1TET H18 43 1.143 2.476 0.983 - 1TET H19 44 1.055 2.462 0.750 - 2TET C23 45 1.310 2.942 0.695 - 2TET O3 46 1.211 3.014 0.673 - 2TET C24 47 1.375 2.861 0.584 - 2TET C25 48 1.346 2.895 0.447 - 2TET C26 49 1.420 2.834 0.346 - 2TET C27 50 1.513 2.731 0.372 - 2TET C28 51 1.591 2.661 0.264 - 2TET C29 52 1.662 2.737 0.163 - 2TET C30 53 1.733 2.660 0.057 - 2TET C31 54 1.735 2.516 0.059 - 2TET O4 55 1.797 2.439 -0.036 - 2TET C32 56 1.882 2.510 -0.133 - 2TET C33 57 1.667 2.448 0.161 - 2TET C34 58 1.597 2.519 0.256 - 2TET C35 59 1.685 2.879 0.158 - 2TET C36 60 1.711 2.959 0.276 - 2TET C37 61 1.728 3.099 0.264 - 2TET C38 62 1.741 3.152 0.135 - 2TET C39 63 1.711 3.080 0.019 - 2TET C40 64 1.673 2.946 0.033 - 2TET C41 65 1.723 3.141 -0.120 - 2TET N2 66 1.626 3.093 -0.223 - 2TET C42 67 1.864 3.118 -0.181 - 2TET C43 68 1.541 2.693 0.507 - 2TET C44 69 1.468 2.760 0.612 - 2TET H20 70 1.270 2.969 0.432 - 2TET H21 71 1.398 2.867 0.245 - 2TET H22 72 1.787 2.712 -0.022 - 2TET H23 73 1.958 2.572 -0.085 - 2TET H24 74 1.826 2.566 -0.208 - 2TET H25 75 1.933 2.438 -0.198 - 2TET H26 76 1.666 2.339 0.163 - 2TET H27 77 1.546 2.459 0.331 - 2TET H28 78 1.721 2.904 0.368 - 2TET H29 79 1.745 3.151 0.359 - 2TET H30 80 1.782 3.253 0.131 - 2TET H31 81 1.640 2.905 -0.062 - 2TET H32 82 1.700 3.247 -0.105 - 2TET H33 83 1.635 2.997 -0.258 - 2TET H34 84 1.949 3.144 -0.116 - 2TET H35 85 1.877 3.184 -0.267 - 2TET H36 86 1.877 3.013 -0.210 - 2TET H37 87 1.626 2.631 0.525 - 2TET H38 88 1.502 2.737 0.712 - 3TET C45 89 1.505 3.152 -0.254 - 3TET O5 90 1.483 3.262 -0.208 - 3TET C46 91 1.424 3.086 -0.361 - 3TET C47 92 1.326 3.165 -0.435 - 3TET C48 93 1.241 3.104 -0.530 - 3TET C49 94 1.260 2.973 -0.561 - 3TET C50 95 1.166 2.900 -0.657 - 3TET C51 96 1.214 2.834 -0.770 - 3TET C52 97 1.125 2.772 -0.855 - 3TET C53 98 0.986 2.772 -0.838 - 3TET O6 99 0.912 2.711 -0.927 - 3TET C54 100 0.769 2.735 -0.929 - 3TET C55 101 0.935 2.839 -0.722 - 3TET C56 102 1.027 2.904 -0.636 - 3TET C57 103 1.361 2.819 -0.812 - 3TET C58 104 1.403 2.683 -0.835 - 3TET C59 105 1.531 2.644 -0.871 - 3TET C60 106 1.621 2.749 -0.883 - 3TET C61 107 1.582 2.885 -0.864 - 3TET C62 108 1.449 2.918 -0.823 - 3TET C63 109 1.686 2.994 -0.890 - 3TET N3 110 1.663 3.115 -0.811 - 3TET C64 111 1.686 3.031 -1.034 - 3TET C65 112 1.355 2.894 -0.496 - 3TET C66 113 1.439 2.953 -0.402 - 3TET H39 114 1.313 3.270 -0.413 - 3TET H40 115 1.168 3.170 -0.576 - 3TET H41 116 1.155 2.723 -0.946 - 3TET H42 117 0.734 2.672 -1.011 - 3TET H43 118 0.744 2.838 -0.955 - 3TET H44 119 0.715 2.703 -0.839 - 3TET H45 120 0.830 2.847 -0.702 - 3TET H46 121 0.992 2.956 -0.547 - 3TET H47 122 1.331 2.604 -0.820 - 3TET H48 123 1.563 2.541 -0.891 - 3TET H49 124 1.726 2.736 -0.907 - 3TET H50 125 1.409 3.015 -0.800 - 3TET H51 126 1.787 2.963 -0.863 - 3TET H52 127 1.641 3.197 -0.867 - 3TET H53 128 1.590 3.070 -1.068 - 3TET H54 129 1.703 2.941 -1.093 - 3TET H55 130 1.754 3.115 -1.054 - 3TET H56 131 1.354 2.788 -0.519 - 3TET H57 132 1.515 2.889 -0.360 - 4TET C67 133 1.692 3.133 -0.676 - 4TET O7 134 1.735 3.038 -0.615 - 4TET C68 135 1.652 3.265 -0.615 - 4TET C69 136 1.712 3.310 -0.497 - 4TET C70 137 1.674 3.438 -0.447 - 4TET C71 138 1.560 3.506 -0.501 - 4TET C72 139 1.489 3.626 -0.448 - 4TET C73 140 1.452 3.740 -0.521 - 4TET C74 141 1.375 3.838 -0.463 - 4TET C75 142 1.339 3.829 -0.327 - 4TET O8 143 1.261 3.927 -0.278 - 4TET C76 144 1.287 3.957 -0.137 - 4TET C77 145 1.380 3.719 -0.252 - 4TET C78 146 1.453 3.618 -0.313 - 4TET C79 147 1.478 3.765 -0.657 - 4TET C80 148 1.382 3.820 -0.745 - 4TET C81 149 1.409 3.827 -0.885 - 4TET C82 150 1.527 3.786 -0.938 - 4TET C83 151 1.628 3.742 -0.852 - 4TET C84 152 1.606 3.736 -0.715 - 4TET C85 153 1.757 3.683 -0.918 - 4TET N4 154 1.761 3.534 -0.930 - 4TET C86 155 1.887 3.727 -0.849 - 4TET C87 156 1.496 3.450 -0.614 - 4TET C88 157 1.548 3.338 -0.667 - 4TET H58 158 1.783 3.251 -0.438 - 4TET H59 159 1.728 3.472 -0.359 - 4TET H60 160 1.351 3.934 -0.509 - 4TET H61 161 1.395 3.969 -0.123 - 4TET H62 162 1.247 3.881 -0.069 - 4TET H63 163 1.247 4.057 -0.119 - 4TET H64 164 1.341 3.706 -0.152 - 4TET H65 165 1.478 3.533 -0.250 - 4TET H66 166 1.282 3.843 -0.709 - 4TET H67 167 1.328 3.859 -0.950 - 4TET H68 168 1.526 3.777 -1.046 - 4TET H69 169 1.693 3.704 -0.658 - 4TET H70 170 1.770 3.729 -1.016 - 4TET H71 171 1.746 3.485 -0.841 - 4TET H72 172 1.973 3.685 -0.903 - 4TET H73 173 1.897 3.678 -0.752 - 4TET H74 174 1.895 3.835 -0.832 - 4TET H75 175 1.410 3.493 -0.663 - 4TET H76 176 1.502 3.297 -0.757 - 5CAP C89 177 1.256 2.514 0.288 - 5CAP O9 178 1.289 2.500 0.426 - 5CAP H77 179 1.164 2.573 0.279 - 5CAP H78 180 1.246 2.419 0.235 - 5CAP H79 181 1.331 2.580 0.244 - 6CAP C90 182 1.624 3.566 -1.370 - 6CAP C91 183 1.596 3.472 -1.250 - 6CAP C92 184 1.619 3.334 -1.297 - 6CAP C93 185 1.450 3.488 -1.209 - 6CAP O10 186 1.698 3.509 -1.155 - 6CAP C94 187 1.697 3.464 -1.030 - 6CAP O11 188 1.644 3.360 -0.987 - 6CAP H80 189 1.625 3.670 -1.334 - 6CAP H81 190 1.545 3.562 -1.445 - 6CAP H82 191 1.718 3.548 -1.425 - 6CAP H83 192 1.717 3.334 -1.344 - 6CAP H84 193 1.542 3.309 -1.369 - 6CAP H85 194 1.622 3.255 -1.222 - 6CAP H86 195 1.427 3.593 -1.185 - 6CAP H87 196 1.384 3.459 -1.291 - 6CAP H88 197 1.434 3.436 -1.114 - 4.33645 4.33645 4.33645 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66800.0 - 197 - 1TET C1 1 1.269 2.663 0.426 - 1TET O1 2 1.198 2.753 0.390 - 1TET C2 3 1.265 2.626 0.566 - 1TET C3 4 1.344 2.520 0.617 - 1TET C4 5 1.332 2.495 0.758 - 1TET C5 6 1.243 2.564 0.844 - 1TET C6 7 1.224 2.515 0.983 - 1TET C7 8 1.225 2.605 1.097 - 1TET C8 9 1.203 2.548 1.223 - 1TET C9 10 1.190 2.412 1.246 - 1TET O2 11 1.188 2.356 1.372 - 1TET C10 12 1.163 2.442 1.488 - 1TET C11 13 1.198 2.325 1.137 - 1TET C12 14 1.207 2.378 1.005 - 1TET C13 15 1.254 2.753 1.088 - 1TET C14 16 1.173 2.841 1.149 - 1TET C15 17 1.191 2.978 1.139 - 1TET C16 18 1.292 3.029 1.059 - 1TET C17 19 1.383 2.942 0.999 - 1TET C18 20 1.367 2.804 1.013 - 1TET C19 21 1.501 3.009 0.928 - 1TET N1 22 1.546 2.936 0.814 - 1TET C20 23 1.628 3.018 1.014 - 1TET C21 24 1.164 2.663 0.790 - 1TET C22 25 1.180 2.695 0.659 - 1TET H1 26 1.405 2.462 0.549 - 1TET H2 27 1.392 2.415 0.799 - 1TET H3 28 1.207 2.612 1.311 - 1TET H4 29 1.245 2.511 1.509 - 1TET H5 30 1.155 2.374 1.574 - 1TET H6 31 1.070 2.493 1.462 - 1TET H7 32 1.185 2.218 1.145 - 1TET H8 33 1.203 2.308 0.922 - 1TET H9 34 1.090 2.794 1.200 - 1TET H10 35 1.113 3.039 1.186 - 1TET H11 36 1.305 3.136 1.045 - 1TET H12 37 1.436 2.735 0.964 - 1TET H13 38 1.477 3.115 0.909 - 1TET H14 39 1.628 2.876 0.821 - 1TET H15 40 1.717 3.055 0.964 - 1TET H16 41 1.642 2.921 1.063 - 1TET H17 42 1.605 3.079 1.102 - 1TET H18 43 1.092 2.725 0.844 - 1TET H19 44 1.116 2.771 0.615 - 2TET C23 45 1.496 2.954 0.688 - 2TET O3 46 1.401 3.031 0.664 - 2TET C24 47 1.553 2.888 0.572 - 2TET C25 48 1.519 2.922 0.437 - 2TET C26 49 1.572 2.853 0.333 - 2TET C27 50 1.662 2.749 0.352 - 2TET C28 51 1.700 2.665 0.236 - 2TET C29 52 1.772 2.721 0.124 - 2TET C30 53 1.808 2.633 0.018 - 2TET C31 54 1.780 2.498 0.015 - 2TET O4 55 1.819 2.420 -0.093 - 2TET C32 56 1.809 2.280 -0.082 - 2TET C33 57 1.713 2.447 0.130 - 2TET C34 58 1.675 2.530 0.234 - 2TET C35 59 1.816 2.862 0.105 - 2TET C36 60 1.875 2.945 0.202 - 2TET C37 61 1.915 3.078 0.173 - 2TET C38 62 1.889 3.129 0.051 - 2TET C39 63 1.824 3.057 -0.051 - 2TET C40 64 1.794 2.921 -0.021 - 2TET C41 65 1.809 3.118 -0.185 - 2TET N2 66 1.706 3.054 -0.262 - 2TET C42 67 1.943 3.092 -0.252 - 2TET C43 68 1.691 2.706 0.485 - 2TET C44 69 1.638 2.777 0.592 - 2TET H20 70 1.465 3.015 0.414 - 2TET H21 71 1.557 2.890 0.232 - 2TET H22 72 1.852 2.671 -0.073 - 2TET H23 73 1.856 2.234 -0.169 - 2TET H24 74 1.708 2.240 -0.087 - 2TET H25 75 1.848 2.242 0.014 - 2TET H26 76 1.682 2.343 0.134 - 2TET H27 77 1.620 2.483 0.316 - 2TET H28 78 1.885 2.912 0.305 - 2TET H29 79 1.966 3.136 0.250 - 2TET H30 80 1.925 3.228 0.026 - 2TET H31 81 1.748 2.856 -0.096 - 2TET H32 82 1.790 3.226 -0.184 - 2TET H33 83 1.743 2.994 -0.335 - 2TET H34 84 2.021 3.153 -0.205 - 2TET H35 85 1.942 3.115 -0.360 - 2TET H36 86 1.980 2.990 -0.243 - 2TET H37 87 1.759 2.622 0.502 - 2TET H38 88 1.665 2.754 0.695 - 3TET C45 89 1.576 3.100 -0.265 - 3TET O5 90 1.541 3.190 -0.192 - 3TET C46 91 1.483 3.045 -0.365 - 3TET C47 92 1.367 3.112 -0.410 - 3TET C48 93 1.274 3.050 -0.498 - 3TET C49 94 1.287 2.917 -0.542 - 3TET C50 95 1.189 2.852 -0.618 - 3TET C51 96 1.215 2.788 -0.740 - 3TET C52 97 1.110 2.731 -0.809 - 3TET C53 98 0.978 2.749 -0.766 - 3TET O6 99 0.870 2.715 -0.841 - 3TET C54 100 0.865 2.584 -0.903 - 3TET C55 101 0.953 2.820 -0.649 - 3TET C56 102 1.055 2.878 -0.575 - 3TET C57 103 1.358 2.762 -0.793 - 3TET C58 104 1.403 2.635 -0.819 - 3TET C59 105 1.534 2.627 -0.874 - 3TET C60 106 1.617 2.736 -0.894 - 3TET C61 107 1.570 2.858 -0.862 - 3TET C62 108 1.440 2.874 -0.818 - 3TET C63 109 1.651 2.982 -0.894 - 3TET N3 110 1.627 3.096 -0.804 - 3TET C64 111 1.602 3.040 -1.031 - 3TET C65 112 1.406 2.852 -0.499 - 3TET C66 113 1.497 2.912 -0.420 - 3TET H39 114 1.338 3.210 -0.374 - 3TET H40 115 1.191 3.108 -0.536 - 3TET H41 116 1.133 2.678 -0.901 - 3TET H42 117 0.768 2.576 -0.953 - 3TET H43 118 0.878 2.511 -0.822 - 3TET H44 119 0.950 2.581 -0.971 - 3TET H45 120 0.850 2.827 -0.614 - 3TET H46 121 1.031 2.930 -0.482 - 3TET H47 122 1.345 2.545 -0.812 - 3TET H48 123 1.557 2.527 -0.907 - 3TET H49 124 1.721 2.727 -0.925 - 3TET H50 125 1.400 2.971 -0.790 - 3TET H51 126 1.755 2.951 -0.900 - 3TET H52 127 1.563 3.166 -0.839 - 3TET H53 128 1.496 3.068 -1.025 - 3TET H54 129 1.614 2.972 -1.117 - 3TET H55 130 1.665 3.125 -1.059 - 3TET H56 131 1.416 2.746 -0.517 - 3TET H57 132 1.585 2.854 -0.392 - 4TET C67 133 1.691 3.119 -0.684 - 4TET O7 134 1.787 3.046 -0.652 - 4TET C68 135 1.659 3.245 -0.619 - 4TET C69 136 1.735 3.294 -0.515 - 4TET C70 137 1.700 3.404 -0.436 - 4TET C71 138 1.583 3.475 -0.461 - 4TET C72 139 1.543 3.586 -0.376 - 4TET C73 140 1.493 3.712 -0.422 - 4TET C74 141 1.458 3.814 -0.331 - 4TET C75 142 1.472 3.795 -0.195 - 4TET O8 143 1.441 3.899 -0.118 - 4TET C76 144 1.333 3.872 -0.028 - 4TET C77 145 1.525 3.674 -0.148 - 4TET C78 146 1.554 3.568 -0.234 - 4TET C79 147 1.471 3.742 -0.562 - 4TET C80 148 1.344 3.794 -0.602 - 4TET C81 149 1.320 3.822 -0.734 - 4TET C82 150 1.418 3.800 -0.829 - 4TET C83 151 1.540 3.741 -0.795 - 4TET C84 152 1.567 3.715 -0.665 - 4TET C85 153 1.633 3.688 -0.897 - 4TET N4 154 1.609 3.540 -0.896 - 4TET C86 155 1.780 3.730 -0.871 - 4TET C87 156 1.509 3.427 -0.567 - 4TET C88 157 1.545 3.321 -0.648 - 4TET H58 158 1.826 3.241 -0.485 - 4TET H59 159 1.769 3.437 -0.358 - 4TET H60 160 1.415 3.911 -0.354 - 4TET H61 161 1.249 3.825 -0.080 - 4TET H62 162 1.294 3.967 0.011 - 4TET H63 163 1.360 3.807 0.054 - 4TET H64 164 1.542 3.665 -0.041 - 4TET H65 165 1.589 3.479 -0.183 - 4TET H66 166 1.263 3.805 -0.530 - 4TET H67 167 1.224 3.869 -0.756 - 4TET H68 168 1.388 3.825 -0.930 - 4TET H69 169 1.659 3.668 -0.633 - 4TET H70 170 1.608 3.734 -0.993 - 4TET H71 171 1.616 3.498 -0.803 - 4TET H72 172 1.828 3.689 -0.783 - 4TET H73 173 1.787 3.840 -0.868 - 4TET H74 174 1.838 3.698 -0.958 - 4TET H75 175 1.413 3.474 -0.581 - 4TET H76 176 1.477 3.290 -0.727 - 5CAP C89 177 1.342 2.628 0.209 - 5CAP O9 178 1.349 2.585 0.345 - 5CAP H77 179 1.246 2.592 0.168 - 5CAP H78 180 1.415 2.572 0.150 - 5CAP H79 181 1.359 2.735 0.196 - 6CAP C90 182 1.377 3.574 -1.297 - 6CAP C91 183 1.411 3.468 -1.196 - 6CAP C92 184 1.504 3.359 -1.255 - 6CAP C93 185 1.279 3.407 -1.143 - 6CAP O10 186 1.489 3.536 -1.096 - 6CAP C94 187 1.542 3.471 -0.990 - 6CAP O11 188 1.537 3.350 -0.962 - 6CAP H80 189 1.349 3.528 -1.392 - 6CAP H81 190 1.465 3.632 -1.330 - 6CAP H82 191 1.305 3.650 -1.268 - 6CAP H83 192 1.602 3.402 -1.278 - 6CAP H84 193 1.466 3.324 -1.351 - 6CAP H85 194 1.511 3.271 -1.190 - 6CAP H86 195 1.229 3.351 -1.222 - 6CAP H87 196 1.304 3.326 -1.074 - 6CAP H88 197 1.210 3.479 -1.098 - 4.31709 4.31709 4.31709 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 67200.0 - 197 - 1TET C1 1 1.242 2.484 0.395 - 1TET O1 2 1.130 2.522 0.348 - 1TET C2 3 1.248 2.469 0.547 - 1TET C3 4 1.366 2.433 0.609 - 1TET C4 5 1.374 2.414 0.746 - 1TET C5 6 1.262 2.430 0.831 - 1TET C6 7 1.278 2.417 0.971 - 1TET C7 8 1.222 2.509 1.060 - 1TET C8 9 1.229 2.482 1.197 - 1TET C9 10 1.290 2.371 1.252 - 1TET O2 11 1.311 2.362 1.388 - 1TET C10 12 1.434 2.308 1.435 - 1TET C11 13 1.341 2.279 1.157 - 1TET C12 14 1.338 2.303 1.023 - 1TET C13 15 1.161 2.643 1.022 - 1TET C14 16 1.046 2.689 1.088 - 1TET C15 17 0.990 2.817 1.062 - 1TET C16 18 1.050 2.897 0.975 - 1TET C17 19 1.171 2.852 0.904 - 1TET C18 20 1.220 2.726 0.927 - 1TET C19 21 1.253 2.951 0.828 - 1TET N1 22 1.334 2.893 0.725 - 1TET C20 23 1.350 3.024 0.915 - 1TET C21 24 1.145 2.471 0.767 - 1TET C22 25 1.137 2.490 0.633 - 1TET H1 26 1.459 2.419 0.552 - 1TET H2 27 1.468 2.387 0.793 - 1TET H3 28 1.191 2.547 1.275 - 1TET H4 29 1.439 2.206 1.397 - 1TET H5 30 1.437 2.310 1.544 - 1TET H6 31 1.514 2.368 1.392 - 1TET H7 32 1.393 2.188 1.189 - 1TET H8 33 1.369 2.230 0.949 - 1TET H9 34 0.998 2.639 1.171 - 1TET H10 35 0.907 2.858 1.121 - 1TET H11 36 1.008 2.995 0.953 - 1TET H12 37 1.309 2.687 0.877 - 1TET H13 38 1.182 3.024 0.787 - 1TET H14 39 1.416 2.841 0.757 - 1TET H15 40 1.413 2.966 0.983 - 1TET H16 41 1.291 3.095 0.974 - 1TET H17 42 1.423 3.086 0.861 - 1TET H18 43 1.055 2.484 0.828 - 1TET H19 44 1.039 2.506 0.589 - 2TET C23 45 1.320 2.897 0.590 - 2TET O3 46 1.232 2.965 0.545 - 2TET C24 47 1.415 2.820 0.497 - 2TET C25 48 1.415 2.849 0.357 - 2TET C26 49 1.510 2.789 0.277 - 2TET C27 50 1.597 2.688 0.326 - 2TET C28 51 1.692 2.622 0.234 - 2TET C29 52 1.773 2.693 0.152 - 2TET C30 53 1.855 2.624 0.059 - 2TET C31 54 1.857 2.485 0.051 - 2TET O4 55 1.942 2.421 -0.039 - 2TET C32 56 1.907 2.451 -0.176 - 2TET C33 57 1.770 2.415 0.137 - 2TET C34 58 1.692 2.482 0.233 - 2TET C35 59 1.784 2.844 0.151 - 2TET C36 60 1.788 2.915 0.273 - 2TET C37 61 1.806 3.053 0.275 - 2TET C38 62 1.819 3.130 0.154 - 2TET C39 63 1.818 3.066 0.029 - 2TET C40 64 1.795 2.922 0.028 - 2TET C41 65 1.821 3.158 -0.098 - 2TET N2 66 1.710 3.122 -0.183 - 2TET C42 67 1.948 3.127 -0.176 - 2TET C43 68 1.595 2.657 0.464 - 2TET C44 69 1.507 2.728 0.548 - 2TET H20 70 1.343 2.918 0.314 - 2TET H21 71 1.503 2.805 0.171 - 2TET H22 72 1.921 2.676 -0.010 - 2TET H23 73 1.964 2.380 -0.236 - 2TET H24 74 1.937 2.552 -0.208 - 2TET H25 75 1.801 2.432 -0.192 - 2TET H26 76 1.766 2.306 0.139 - 2TET H27 77 1.627 2.425 0.299 - 2TET H28 78 1.778 2.853 0.361 - 2TET H29 79 1.799 3.107 0.369 - 2TET H30 80 1.833 3.237 0.160 - 2TET H31 81 1.783 2.878 -0.071 - 2TET H32 82 1.817 3.261 -0.060 - 2TET H33 83 1.724 3.044 -0.246 - 2TET H34 84 1.964 3.210 -0.247 - 2TET H35 85 1.938 3.034 -0.233 - 2TET H36 86 2.035 3.118 -0.111 - 2TET H37 87 1.668 2.579 0.487 - 2TET H38 88 1.523 2.707 0.653 - 3TET C45 89 1.594 3.194 -0.199 - 3TET O5 90 1.576 3.299 -0.130 - 3TET C46 91 1.489 3.147 -0.297 - 3TET C47 92 1.388 3.236 -0.343 - 3TET C48 93 1.286 3.186 -0.433 - 3TET C49 94 1.283 3.049 -0.470 - 3TET C50 95 1.188 2.990 -0.565 - 3TET C51 96 1.218 2.891 -0.661 - 3TET C52 97 1.119 2.845 -0.744 - 3TET C53 98 0.981 2.886 -0.738 - 3TET O6 99 0.894 2.817 -0.815 - 3TET C54 100 0.754 2.841 -0.784 - 3TET C55 101 0.953 2.986 -0.641 - 3TET C56 102 1.058 3.037 -0.559 - 3TET C57 103 1.352 2.838 -0.692 - 3TET C58 104 1.383 2.702 -0.687 - 3TET C59 105 1.511 2.660 -0.708 - 3TET C60 106 1.616 2.745 -0.735 - 3TET C61 107 1.589 2.884 -0.745 - 3TET C62 108 1.454 2.927 -0.725 - 3TET C63 109 1.704 2.973 -0.766 - 3TET N3 110 1.675 3.107 -0.718 - 3TET C64 111 1.721 2.988 -0.917 - 3TET C65 112 1.385 2.968 -0.422 - 3TET C66 113 1.486 3.014 -0.339 - 3TET H39 114 1.379 3.336 -0.303 - 3TET H40 115 1.211 3.256 -0.468 - 3TET H41 116 1.147 2.772 -0.818 - 3TET H42 117 0.730 2.804 -0.684 - 3TET H43 118 0.697 2.784 -0.858 - 3TET H44 119 0.724 2.946 -0.795 - 3TET H45 120 0.854 3.029 -0.629 - 3TET H46 121 1.027 3.117 -0.493 - 3TET H47 122 1.305 2.634 -0.656 - 3TET H48 123 1.538 2.554 -0.710 - 3TET H49 124 1.714 2.706 -0.763 - 3TET H50 125 1.433 3.035 -0.727 - 3TET H51 126 1.794 2.940 -0.714 - 3TET H52 127 1.641 3.178 -0.784 - 3TET H53 128 1.629 3.030 -0.959 - 3TET H54 129 1.745 2.893 -0.965 - 3TET H55 130 1.810 3.049 -0.931 - 3TET H56 131 1.386 2.863 -0.453 - 3TET H57 132 1.557 2.944 -0.295 - 4TET C67 133 1.685 3.151 -0.589 - 4TET O7 134 1.747 3.080 -0.505 - 4TET C68 135 1.637 3.282 -0.551 - 4TET C69 136 1.693 3.360 -0.456 - 4TET C70 137 1.638 3.481 -0.417 - 4TET C71 138 1.526 3.540 -0.487 - 4TET C72 139 1.472 3.672 -0.440 - 4TET C73 140 1.457 3.785 -0.519 - 4TET C74 141 1.413 3.911 -0.465 - 4TET C75 142 1.398 3.923 -0.329 - 4TET O8 143 1.366 4.046 -0.281 - 4TET C76 144 1.442 4.093 -0.166 - 4TET C77 145 1.418 3.815 -0.247 - 4TET C78 146 1.452 3.685 -0.302 - 4TET C79 147 1.470 3.784 -0.663 - 4TET C80 148 1.370 3.837 -0.750 - 4TET C81 149 1.375 3.818 -0.890 - 4TET C82 150 1.490 3.764 -0.945 - 4TET C83 151 1.597 3.725 -0.867 - 4TET C84 152 1.583 3.732 -0.728 - 4TET C85 153 1.721 3.666 -0.940 - 4TET N4 154 1.723 3.524 -0.904 - 4TET C86 155 1.855 3.717 -0.888 - 4TET C87 156 1.469 3.463 -0.588 - 4TET C88 157 1.525 3.336 -0.621 - 4TET H58 158 1.783 3.323 -0.407 - 4TET H59 159 1.695 3.519 -0.333 - 4TET H60 160 1.400 3.998 -0.530 - 4TET H61 161 1.546 4.061 -0.164 - 4TET H62 162 1.392 4.061 -0.074 - 4TET H63 163 1.448 4.203 -0.162 - 4TET H64 164 1.410 3.820 -0.139 - 4TET H65 165 1.459 3.599 -0.236 - 4TET H66 166 1.279 3.883 -0.714 - 4TET H67 167 1.289 3.842 -0.952 - 4TET H68 168 1.501 3.751 -1.052 - 4TET H69 169 1.664 3.694 -0.666 - 4TET H70 170 1.714 3.686 -1.048 - 4TET H71 171 1.722 3.499 -0.804 - 4TET H72 172 1.856 3.699 -0.779 - 4TET H73 173 1.865 3.825 -0.901 - 4TET H74 174 1.944 3.673 -0.933 - 4TET H75 175 1.382 3.502 -0.640 - 4TET H76 176 1.480 3.286 -0.706 - 5CAP C89 177 1.341 2.459 0.184 - 5CAP O9 178 1.344 2.432 0.325 - 5CAP H77 179 1.262 2.407 0.129 - 5CAP H78 180 1.436 2.428 0.138 - 5CAP H79 181 1.331 2.566 0.172 - 6CAP C90 182 1.514 3.465 -1.310 - 6CAP C91 183 1.544 3.374 -1.193 - 6CAP C92 184 1.641 3.260 -1.227 - 6CAP C93 185 1.415 3.319 -1.136 - 6CAP O10 186 1.611 3.464 -1.099 - 6CAP C94 187 1.652 3.431 -0.976 - 6CAP O11 188 1.640 3.321 -0.920 - 6CAP H80 189 1.483 3.407 -1.398 - 6CAP H81 190 1.608 3.511 -1.340 - 6CAP H82 191 1.431 3.533 -1.286 - 6CAP H83 192 1.659 3.204 -1.135 - 6CAP H84 193 1.734 3.302 -1.268 - 6CAP H85 194 1.601 3.198 -1.307 - 6CAP H86 195 1.366 3.265 -1.217 - 6CAP H87 196 1.441 3.246 -1.059 - 6CAP H88 197 1.360 3.403 -1.094 - 4.32459 4.32459 4.32459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68400.0 - 197 - 1TET C1 1 1.684 2.860 0.798 - 1TET O1 2 1.801 2.836 0.781 - 1TET C2 3 1.612 2.750 0.854 - 1TET C3 4 1.476 2.750 0.872 - 1TET C4 5 1.413 2.652 0.940 - 1TET C5 6 1.483 2.540 0.999 - 1TET C6 7 1.415 2.437 1.084 - 1TET C7 8 1.443 2.302 1.071 - 1TET C8 9 1.383 2.211 1.159 - 1TET C9 10 1.298 2.249 1.257 - 1TET O2 11 1.246 2.159 1.347 - 1TET C10 12 1.107 2.132 1.322 - 1TET C11 13 1.263 2.381 1.269 - 1TET C12 14 1.321 2.476 1.184 - 1TET C13 15 1.532 2.240 0.975 - 1TET C14 16 1.630 2.152 1.011 - 1TET C15 17 1.729 2.100 0.923 - 1TET C16 18 1.715 2.134 0.785 - 1TET C17 19 1.611 2.221 0.742 - 1TET C18 20 1.519 2.267 0.836 - 1TET C19 21 1.598 2.255 0.593 - 1TET N1 22 1.548 2.385 0.565 - 1TET C20 23 1.510 2.135 0.535 - 1TET C21 24 1.621 2.533 0.977 - 1TET C22 25 1.681 2.635 0.905 - 1TET H1 26 1.418 2.833 0.836 - 1TET H2 27 1.305 2.655 0.951 - 1TET H3 28 1.405 2.106 1.149 - 1TET H4 29 1.086 2.097 1.221 - 1TET H5 30 1.044 2.218 1.345 - 1TET H6 31 1.085 2.059 1.401 - 1TET H7 32 1.195 2.413 1.347 - 1TET H8 33 1.287 2.579 1.192 - 1TET H9 34 1.633 2.113 1.112 - 1TET H10 35 1.807 2.035 0.960 - 1TET H11 36 1.779 2.090 0.709 - 1TET H12 37 1.439 2.331 0.802 - 1TET H13 38 1.702 2.249 0.561 - 1TET H14 39 1.446 2.395 0.570 - 1TET H15 40 1.552 2.043 0.576 - 1TET H16 41 1.517 2.141 0.426 - 1TET H17 42 1.406 2.140 0.567 - 1TET H18 43 1.686 2.453 1.010 - 1TET H19 44 1.785 2.625 0.875 - 2TET C23 45 1.621 2.502 0.549 - 2TET O3 46 1.738 2.488 0.567 - 2TET C24 47 1.557 2.633 0.519 - 2TET C25 48 1.627 2.729 0.449 - 2TET C26 49 1.572 2.854 0.436 - 2TET C27 50 1.442 2.887 0.484 - 2TET C28 51 1.389 3.020 0.463 - 2TET C29 52 1.376 3.086 0.336 - 2TET C30 53 1.334 3.224 0.336 - 2TET C31 54 1.296 3.294 0.455 - 2TET O4 55 1.257 3.428 0.454 - 2TET C32 56 1.211 3.487 0.334 - 2TET C33 57 1.296 3.224 0.570 - 2TET C34 58 1.341 3.093 0.578 - 2TET C35 59 1.396 3.020 0.202 - 2TET C36 60 1.367 2.881 0.183 - 2TET C37 61 1.392 2.821 0.061 - 2TET C38 62 1.443 2.895 -0.047 - 2TET C39 63 1.473 3.030 -0.034 - 2TET C40 64 1.457 3.090 0.094 - 2TET C41 65 1.529 3.102 -0.153 - 2TET N2 66 1.423 3.151 -0.233 - 2TET C42 67 1.619 3.014 -0.240 - 2TET C43 68 1.371 2.789 0.560 - 2TET C44 69 1.422 2.658 0.568 - 2TET H20 70 1.729 2.710 0.413 - 2TET H21 71 1.625 2.934 0.384 - 2TET H22 72 1.324 3.270 0.238 - 2TET H23 73 1.290 3.486 0.258 - 2TET H24 74 1.184 3.590 0.357 - 2TET H25 75 1.123 3.433 0.295 - 2TET H26 76 1.264 3.261 0.667 - 2TET H27 77 1.330 3.039 0.671 - 2TET H28 78 1.332 2.820 0.264 - 2TET H29 79 1.360 2.719 0.042 - 2TET H30 80 1.446 2.842 -0.142 - 2TET H31 81 1.483 3.195 0.097 - 2TET H32 82 1.587 3.183 -0.109 - 2TET H33 83 1.353 3.086 -0.268 - 2TET H34 84 1.674 3.086 -0.301 - 2TET H35 85 1.565 2.949 -0.311 - 2TET H36 86 1.691 2.953 -0.185 - 2TET H37 87 1.272 2.808 0.601 - 2TET H38 88 1.369 2.579 0.621 - 3TET C45 89 1.422 3.273 -0.295 - 3TET O5 90 1.506 3.360 -0.269 - 3TET C46 91 1.338 3.284 -0.415 - 3TET C47 92 1.348 3.392 -0.507 - 3TET C48 93 1.263 3.398 -0.619 - 3TET C49 94 1.163 3.300 -0.645 - 3TET C50 95 1.065 3.321 -0.757 - 3TET C51 96 1.018 3.209 -0.834 - 3TET C52 97 0.925 3.237 -0.939 - 3TET C53 98 0.877 3.369 -0.959 - 3TET O6 99 0.794 3.385 -1.066 - 3TET C54 100 0.846 3.464 -1.175 - 3TET C55 101 0.918 3.471 -0.877 - 3TET C56 102 1.022 3.449 -0.788 - 3TET C57 103 1.062 3.064 -0.820 - 3TET C58 104 0.968 2.959 -0.801 - 3TET C59 105 1.013 2.828 -0.793 - 3TET C60 106 1.146 2.796 -0.809 - 3TET C61 107 1.239 2.901 -0.835 - 3TET C62 108 1.192 3.035 -0.844 - 3TET C63 109 1.385 2.874 -0.860 - 3TET N3 110 1.476 2.976 -0.794 - 3TET C64 111 1.417 2.881 -1.014 - 3TET C65 112 1.156 3.197 -0.550 - 3TET C66 113 1.240 3.184 -0.444 - 3TET H39 114 1.418 3.471 -0.483 - 3TET H40 115 1.272 3.478 -0.692 - 3TET H41 116 0.890 3.149 -0.992 - 3TET H42 117 0.955 3.457 -1.175 - 3TET H43 118 0.821 3.569 -1.165 - 3TET H44 119 0.808 3.431 -1.273 - 3TET H45 120 0.868 3.567 -0.896 - 3TET H46 121 1.063 3.535 -0.735 - 3TET H47 122 0.863 2.982 -0.792 - 3TET H48 123 0.935 2.754 -0.769 - 3TET H49 124 1.172 2.691 -0.808 - 3TET H50 125 1.269 3.110 -0.859 - 3TET H51 126 1.420 2.779 -0.819 - 3TET H52 127 1.466 3.073 -0.820 - 3TET H53 128 1.337 2.827 -1.064 - 3TET H54 129 1.514 2.832 -1.030 - 3TET H55 130 1.427 2.983 -1.054 - 3TET H56 131 1.082 3.121 -0.569 - 3TET H57 132 1.219 3.101 -0.378 - 4TET C67 133 1.591 2.942 -0.721 - 4TET O7 134 1.628 2.825 -0.709 - 4TET C68 135 1.667 3.045 -0.662 - 4TET C69 136 1.810 3.031 -0.647 - 4TET C70 137 1.881 3.126 -0.575 - 4TET C71 138 1.825 3.244 -0.531 - 4TET C72 139 1.896 3.348 -0.451 - 4TET C73 140 1.875 3.488 -0.467 - 4TET C74 141 1.943 3.573 -0.379 - 4TET C75 142 2.026 3.527 -0.273 - 4TET O8 143 2.083 3.607 -0.185 - 4TET C76 144 2.138 3.736 -0.232 - 4TET C77 145 2.037 3.389 -0.254 - 4TET C78 146 1.973 3.303 -0.342 - 4TET C79 147 1.796 3.551 -0.581 - 4TET C80 148 1.705 3.650 -0.560 - 4TET C81 149 1.633 3.713 -0.662 - 4TET C82 150 1.652 3.676 -0.795 - 4TET C83 151 1.732 3.574 -0.822 - 4TET C84 152 1.807 3.513 -0.715 - 4TET C85 153 1.739 3.519 -0.958 - 4TET N4 154 1.687 3.383 -0.948 - 4TET C86 155 1.881 3.534 -1.012 - 4TET C87 156 1.688 3.260 -0.548 - 4TET C88 157 1.613 3.160 -0.608 - 4TET H58 158 1.856 2.938 -0.677 - 4TET H59 159 1.988 3.125 -0.555 - 4TET H60 160 1.930 3.679 -0.394 - 4TET H61 161 2.052 3.806 -0.238 - 4TET H62 162 2.176 3.728 -0.334 - 4TET H63 163 2.218 3.774 -0.169 - 4TET H64 164 2.093 3.358 -0.167 - 4TET H65 165 1.991 3.198 -0.318 - 4TET H66 166 1.690 3.684 -0.458 - 4TET H67 167 1.557 3.787 -0.638 - 4TET H68 168 1.604 3.735 -0.870 - 4TET H69 169 1.872 3.430 -0.743 - 4TET H70 170 1.675 3.576 -1.026 - 4TET H71 171 1.735 3.311 -0.897 - 4TET H72 172 1.941 3.457 -0.963 - 4TET H73 173 1.920 3.633 -0.987 - 4TET H74 174 1.882 3.522 -1.120 - 4TET H75 175 1.644 3.352 -0.513 - 4TET H76 176 1.505 3.168 -0.609 - 5CAP C89 177 1.712 3.084 0.707 - 5CAP O9 178 1.630 2.987 0.775 - 5CAP H77 179 1.815 3.084 0.743 - 5CAP H78 180 1.674 3.186 0.716 - 5CAP H79 181 1.728 3.053 0.603 - 6CAP C90 182 1.370 3.525 -1.228 - 6CAP C91 183 1.384 3.398 -1.146 - 6CAP C92 184 1.429 3.289 -1.250 - 6CAP C93 185 1.258 3.359 -1.066 - 6CAP O10 186 1.499 3.441 -1.064 - 6CAP C94 187 1.557 3.347 -0.986 - 6CAP O11 188 1.512 3.239 -0.958 - 6CAP H80 189 1.455 3.528 -1.296 - 6CAP H81 190 1.374 3.616 -1.167 - 6CAP H82 191 1.278 3.532 -1.287 - 6CAP H83 192 1.535 3.304 -1.273 - 6CAP H84 193 1.368 3.291 -1.340 - 6CAP H85 194 1.418 3.193 -1.199 - 6CAP H86 195 1.173 3.366 -1.134 - 6CAP H87 196 1.261 3.256 -1.032 - 6CAP H88 197 1.246 3.426 -0.981 - 4.32881 4.32881 4.32881 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 69400.0 - 197 - 1TET C1 1 1.530 3.051 0.787 - 1TET O1 2 1.598 3.143 0.833 - 1TET C2 3 1.506 2.926 0.872 - 1TET C3 4 1.402 2.834 0.858 - 1TET C4 5 1.389 2.718 0.934 - 1TET C5 6 1.476 2.695 1.040 - 1TET C6 7 1.464 2.571 1.119 - 1TET C7 8 1.570 2.483 1.144 - 1TET C8 9 1.555 2.370 1.229 - 1TET C9 10 1.432 2.347 1.291 - 1TET O2 11 1.428 2.240 1.377 - 1TET C10 12 1.345 2.239 1.495 - 1TET C11 13 1.323 2.427 1.263 - 1TET C12 14 1.341 2.535 1.179 - 1TET C13 15 1.707 2.497 1.095 - 1TET C14 16 1.813 2.500 1.180 - 1TET C15 17 1.943 2.528 1.133 - 1TET C16 18 1.969 2.552 1.000 - 1TET C17 19 1.863 2.555 0.909 - 1TET C18 20 1.730 2.526 0.957 - 1TET C19 21 1.889 2.578 0.755 - 1TET N1 22 1.778 2.662 0.711 - 1TET C20 23 1.888 2.445 0.689 - 1TET C21 24 1.582 2.788 1.060 - 1TET C22 25 1.602 2.893 0.972 - 1TET H1 26 1.328 2.852 0.781 - 1TET H2 27 1.300 2.658 0.921 - 1TET H3 28 1.640 2.308 1.255 - 1TET H4 29 1.367 2.146 1.547 - 1TET H5 30 1.238 2.236 1.473 - 1TET H6 31 1.367 2.327 1.558 - 1TET H7 32 1.223 2.404 1.301 - 1TET H8 33 1.253 2.597 1.168 - 1TET H9 34 1.797 2.491 1.287 - 1TET H10 35 2.029 2.523 1.198 - 1TET H11 36 2.069 2.584 0.971 - 1TET H12 37 1.645 2.524 0.891 - 1TET H13 38 1.987 2.622 0.739 - 1TET H14 39 1.685 2.649 0.749 - 1TET H15 40 1.968 2.376 0.717 - 1TET H16 41 1.899 2.460 0.582 - 1TET H17 42 1.792 2.395 0.707 - 1TET H18 43 1.655 2.765 1.137 - 1TET H19 44 1.692 2.952 0.988 - 2TET C23 45 1.791 2.733 0.592 - 2TET O3 46 1.901 2.745 0.536 - 2TET C24 47 1.662 2.778 0.533 - 2TET C25 48 1.668 2.856 0.420 - 2TET C26 49 1.551 2.886 0.348 - 2TET C27 50 1.426 2.838 0.394 - 2TET C28 51 1.302 2.878 0.330 - 2TET C29 52 1.279 2.871 0.186 - 2TET C30 53 1.162 2.930 0.131 - 2TET C31 54 1.060 2.988 0.211 - 2TET O4 55 0.939 3.032 0.173 - 2TET C32 56 0.920 3.048 0.031 - 2TET C33 57 1.077 2.979 0.355 - 2TET C34 58 1.199 2.932 0.410 - 2TET C35 59 1.376 2.812 0.092 - 2TET C36 60 1.422 2.676 0.106 - 2TET C37 61 1.508 2.623 0.013 - 2TET C38 62 1.543 2.710 -0.098 - 2TET C39 63 1.507 2.841 -0.105 - 2TET C40 64 1.420 2.896 -0.013 - 2TET C41 65 1.569 2.935 -0.208 - 2TET N2 66 1.492 2.927 -0.326 - 2TET C42 67 1.718 2.904 -0.224 - 2TET C43 68 1.425 2.760 0.509 - 2TET C44 69 1.541 2.727 0.570 - 2TET H20 70 1.766 2.887 0.384 - 2TET H21 71 1.551 2.942 0.254 - 2TET H22 72 1.161 2.924 0.023 - 2TET H23 73 0.823 3.093 0.016 - 2TET H24 74 0.926 2.952 -0.022 - 2TET H25 75 0.989 3.122 -0.011 - 2TET H26 76 0.994 3.006 0.420 - 2TET H27 77 1.220 2.943 0.515 - 2TET H28 78 1.374 2.611 0.178 - 2TET H29 79 1.544 2.521 0.015 - 2TET H30 80 1.611 2.666 -0.172 - 2TET H31 81 1.390 3.000 -0.016 - 2TET H32 82 1.568 3.038 -0.169 - 2TET H33 83 1.493 2.844 -0.386 - 2TET H34 84 1.783 2.927 -0.140 - 2TET H35 85 1.749 2.969 -0.306 - 2TET H36 86 1.733 2.804 -0.266 - 2TET H37 87 1.338 2.702 0.538 - 2TET H38 88 1.530 2.658 0.653 - 3TET C45 89 1.402 3.023 -0.375 - 3TET O5 90 1.397 3.124 -0.304 - 3TET C46 91 1.321 3.015 -0.494 - 3TET C47 92 1.258 3.134 -0.550 - 3TET C48 93 1.178 3.117 -0.659 - 3TET C49 94 1.148 2.989 -0.706 - 3TET C50 95 1.044 2.979 -0.809 - 3TET C51 96 1.058 2.910 -0.929 - 3TET C52 97 0.944 2.890 -1.011 - 3TET C53 98 0.826 2.961 -0.985 - 3TET O6 99 0.735 2.955 -1.087 - 3TET C54 100 0.603 3.016 -1.065 - 3TET C55 101 0.817 3.040 -0.875 - 3TET C56 102 0.925 3.043 -0.785 - 3TET C57 103 1.188 2.855 -0.972 - 3TET C58 104 1.206 2.724 -1.030 - 3TET C59 105 1.331 2.681 -1.074 - 3TET C60 106 1.441 2.769 -1.073 - 3TET C61 107 1.426 2.900 -1.020 - 3TET C62 108 1.302 2.939 -0.969 - 3TET C63 109 1.551 2.980 -1.001 - 3TET N3 110 1.554 3.073 -0.893 - 3TET C64 111 1.574 3.051 -1.134 - 3TET C65 112 1.203 2.877 -0.649 - 3TET C66 113 1.295 2.890 -0.548 - 3TET H39 114 1.284 3.232 -0.512 - 3TET H40 115 1.134 3.203 -0.709 - 3TET H41 116 0.956 2.839 -1.106 - 3TET H42 117 0.549 2.975 -0.979 - 3TET H43 118 0.547 2.992 -1.155 - 3TET H44 119 0.613 3.124 -1.050 - 3TET H45 120 0.736 3.104 -0.842 - 3TET H46 121 0.918 3.095 -0.690 - 3TET H47 122 1.125 2.651 -1.035 - 3TET H48 123 1.339 2.584 -1.122 - 3TET H49 124 1.540 2.735 -1.105 - 3TET H50 125 1.291 3.039 -0.929 - 3TET H51 126 1.637 2.914 -0.986 - 3TET H52 127 1.531 3.170 -0.915 - 3TET H53 128 1.662 3.116 -1.130 - 3TET H54 129 1.494 3.113 -1.175 - 3TET H55 130 1.605 2.981 -1.212 - 3TET H56 131 1.174 2.779 -0.686 - 3TET H57 132 1.331 2.802 -0.496 - 4TET C67 133 1.603 3.051 -0.763 - 4TET O7 134 1.660 2.945 -0.740 - 4TET C68 135 1.604 3.158 -0.666 - 4TET C69 136 1.676 3.145 -0.551 - 4TET C70 137 1.679 3.247 -0.448 - 4TET C71 138 1.594 3.358 -0.463 - 4TET C72 139 1.586 3.460 -0.357 - 4TET C73 140 1.593 3.604 -0.383 - 4TET C74 141 1.594 3.686 -0.268 - 4TET C75 142 1.567 3.646 -0.138 - 4TET O8 143 1.561 3.738 -0.038 - 4TET C76 144 1.555 3.696 0.098 - 4TET C77 145 1.559 3.507 -0.122 - 4TET C78 146 1.575 3.414 -0.227 - 4TET C79 147 1.612 3.665 -0.516 - 4TET C80 148 1.521 3.767 -0.553 - 4TET C81 149 1.528 3.813 -0.684 - 4TET C82 150 1.629 3.774 -0.769 - 4TET C83 151 1.721 3.680 -0.734 - 4TET C84 152 1.709 3.620 -0.607 - 4TET C85 153 1.819 3.625 -0.835 - 4TET N4 154 1.789 3.488 -0.867 - 4TET C86 155 1.964 3.634 -0.789 - 4TET C87 156 1.507 3.368 -0.574 - 4TET C88 157 1.523 3.271 -0.675 - 4TET H58 158 1.735 3.055 -0.540 - 4TET H59 159 1.743 3.241 -0.362 - 4TET H60 160 1.603 3.794 -0.282 - 4TET H61 161 1.653 3.661 0.135 - 4TET H62 162 1.487 3.611 0.115 - 4TET H63 163 1.522 3.778 0.163 - 4TET H64 164 1.554 3.467 -0.021 - 4TET H65 165 1.570 3.310 -0.197 - 4TET H66 166 1.454 3.806 -0.477 - 4TET H67 167 1.461 3.888 -0.724 - 4TET H68 168 1.632 3.807 -0.872 - 4TET H69 169 1.774 3.537 -0.583 - 4TET H70 170 1.811 3.687 -0.925 - 4TET H71 171 1.815 3.417 -0.798 - 4TET H72 172 1.980 3.587 -0.692 - 4TET H73 173 1.996 3.739 -0.781 - 4TET H74 174 2.031 3.588 -0.863 - 4TET H75 175 1.431 3.444 -0.588 - 4TET H76 176 1.459 3.277 -0.761 - 5CAP C89 177 1.522 3.142 0.568 - 5CAP O9 178 1.465 3.052 0.664 - 5CAP H77 179 1.477 3.127 0.470 - 5CAP H78 180 1.627 3.120 0.550 - 5CAP H79 181 1.518 3.244 0.607 - 6CAP C90 182 1.508 3.631 -1.196 - 6CAP C91 183 1.551 3.493 -1.143 - 6CAP C92 184 1.639 3.428 -1.250 - 6CAP C93 185 1.430 3.413 -1.116 - 6CAP O10 186 1.625 3.537 -1.023 - 6CAP C94 187 1.685 3.447 -0.949 - 6CAP O11 188 1.665 3.328 -0.955 - 6CAP H80 189 1.450 3.626 -1.290 - 6CAP H81 190 1.585 3.707 -1.206 - 6CAP H82 191 1.442 3.682 -1.125 - 6CAP H83 192 1.721 3.491 -1.282 - 6CAP H84 193 1.578 3.398 -1.337 - 6CAP H85 194 1.692 3.341 -1.211 - 6CAP H86 195 1.386 3.440 -1.019 - 6CAP H87 196 1.352 3.420 -1.193 - 6CAP H88 197 1.461 3.308 -1.121 - 4.33349 4.33349 4.33349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70200.0 - 197 - 1TET C1 1 1.732 2.866 0.743 - 1TET O1 2 1.835 2.910 0.701 - 1TET C2 3 1.739 2.724 0.790 - 1TET C3 4 1.626 2.648 0.811 - 1TET C4 5 1.633 2.510 0.842 - 1TET C5 6 1.758 2.445 0.860 - 1TET C6 7 1.764 2.306 0.901 - 1TET C7 8 1.818 2.205 0.829 - 1TET C8 9 1.819 2.072 0.881 - 1TET C9 10 1.775 2.047 1.009 - 1TET O2 11 1.788 1.919 1.055 - 1TET C10 12 1.739 1.889 1.183 - 1TET C11 13 1.716 2.154 1.084 - 1TET C12 14 1.712 2.282 1.026 - 1TET C13 15 1.897 2.228 0.706 - 1TET C14 16 2.039 2.201 0.713 - 1TET C15 17 2.117 2.226 0.600 - 1TET C16 18 2.063 2.295 0.484 - 1TET C17 19 1.924 2.324 0.482 - 1TET C18 20 1.843 2.292 0.592 - 1TET C19 21 1.872 2.402 0.367 - 1TET N1 22 1.784 2.506 0.415 - 1TET C20 23 1.781 2.314 0.280 - 1TET C21 24 1.874 2.523 0.846 - 1TET C22 25 1.865 2.662 0.812 - 1TET H1 26 1.525 2.688 0.796 - 1TET H2 27 1.541 2.453 0.858 - 1TET H3 28 1.868 1.988 0.832 - 1TET H4 29 1.637 1.925 1.199 - 1TET H5 30 1.801 1.937 1.259 - 1TET H6 31 1.753 1.782 1.202 - 1TET H7 32 1.667 2.138 1.178 - 1TET H8 33 1.651 2.359 1.074 - 1TET H9 34 2.085 2.155 0.798 - 1TET H10 35 2.224 2.203 0.597 - 1TET H11 36 2.125 2.315 0.398 - 1TET H12 37 1.736 2.300 0.587 - 1TET H13 38 1.948 2.440 0.297 - 1TET H14 39 1.743 2.497 0.507 - 1TET H15 40 1.730 2.376 0.205 - 1TET H16 41 1.709 2.249 0.332 - 1TET H17 42 1.841 2.243 0.224 - 1TET H18 43 1.970 2.478 0.869 - 1TET H19 44 1.959 2.717 0.805 - 2TET C23 45 1.749 2.615 0.344 - 2TET O3 46 1.813 2.641 0.239 - 2TET C24 47 1.624 2.692 0.389 - 2TET C25 48 1.616 2.826 0.351 - 2TET C26 49 1.505 2.904 0.389 - 2TET C27 50 1.405 2.852 0.475 - 2TET C28 51 1.290 2.933 0.521 - 2TET C29 52 1.202 3.006 0.435 - 2TET C30 53 1.111 3.096 0.489 - 2TET C31 54 1.094 3.119 0.625 - 2TET O4 55 0.999 3.204 0.669 - 2TET C32 56 1.047 3.292 0.771 - 2TET C33 57 1.179 3.043 0.709 - 2TET C34 58 1.276 2.955 0.657 - 2TET C35 59 1.212 2.989 0.291 - 2TET C36 60 1.205 2.863 0.229 - 2TET C37 61 1.225 2.854 0.086 - 2TET C38 62 1.236 2.969 0.006 - 2TET C39 63 1.240 3.097 0.066 - 2TET C40 64 1.229 3.101 0.205 - 2TET C41 65 1.269 3.226 -0.018 - 2TET N2 66 1.191 3.230 -0.140 - 2TET C42 67 1.417 3.244 -0.049 - 2TET C43 68 1.418 2.718 0.516 - 2TET C44 69 1.522 2.639 0.475 - 2TET H20 70 1.692 2.867 0.286 - 2TET H21 71 1.511 3.008 0.363 - 2TET H22 72 1.057 3.169 0.429 - 2TET H23 73 1.148 3.327 0.748 - 2TET H24 74 1.051 3.237 0.866 - 2TET H25 75 0.976 3.373 0.782 - 2TET H26 76 1.170 3.050 0.818 - 2TET H27 77 1.341 2.901 0.724 - 2TET H28 78 1.195 2.775 0.291 - 2TET H29 79 1.226 2.753 0.047 - 2TET H30 80 1.254 2.965 -0.101 - 2TET H31 81 1.232 3.199 0.250 - 2TET H32 82 1.236 3.308 0.047 - 2TET H33 83 1.152 3.144 -0.178 - 2TET H34 84 1.454 3.150 -0.092 - 2TET H35 85 1.476 3.265 0.041 - 2TET H36 86 1.431 3.319 -0.127 - 2TET H37 87 1.339 2.684 0.584 - 2TET H38 88 1.517 2.537 0.510 - 3TET C45 89 1.168 3.349 -0.214 - 3TET O5 90 1.198 3.459 -0.169 - 3TET C46 91 1.093 3.340 -0.336 - 3TET C47 92 1.134 3.417 -0.448 - 3TET C48 93 1.072 3.418 -0.574 - 3TET C49 94 0.953 3.342 -0.584 - 3TET C50 95 0.883 3.353 -0.712 - 3TET C51 96 0.853 3.237 -0.787 - 3TET C52 97 0.775 3.251 -0.904 - 3TET C53 98 0.725 3.379 -0.952 - 3TET O6 99 0.646 3.379 -1.065 - 3TET C54 100 0.540 3.473 -1.078 - 3TET C55 101 0.755 3.489 -0.874 - 3TET C56 102 0.832 3.475 -0.758 - 3TET C57 103 0.913 3.106 -0.754 - 3TET C58 104 0.832 2.987 -0.732 - 3TET C59 105 0.899 2.867 -0.722 - 3TET C60 106 1.033 2.852 -0.719 - 3TET C61 107 1.115 2.970 -0.739 - 3TET C62 108 1.052 3.093 -0.746 - 3TET C63 109 1.266 2.953 -0.747 - 3TET N3 110 1.344 3.070 -0.697 - 3TET C64 111 1.306 2.918 -0.879 - 3TET C65 112 0.909 3.263 -0.476 - 3TET C66 113 0.981 3.254 -0.352 - 3TET H39 114 1.221 3.483 -0.438 - 3TET H40 115 1.104 3.473 -0.662 - 3TET H41 116 0.751 3.161 -0.958 - 3TET H42 117 0.476 3.469 -0.989 - 3TET H43 118 0.478 3.451 -1.165 - 3TET H44 119 0.587 3.572 -1.091 - 3TET H45 120 0.716 3.584 -0.907 - 3TET H46 121 0.849 3.572 -0.712 - 3TET H47 122 0.724 2.991 -0.731 - 3TET H48 123 0.829 2.783 -0.716 - 3TET H49 124 1.078 2.753 -0.715 - 3TET H50 125 1.113 3.181 -0.763 - 3TET H51 126 1.293 2.867 -0.685 - 3TET H52 127 1.391 3.124 -0.771 - 3TET H53 128 1.294 2.997 -0.953 - 3TET H54 129 1.242 2.836 -0.913 - 3TET H55 130 1.408 2.876 -0.884 - 3TET H56 131 0.819 3.203 -0.478 - 3TET H57 132 0.941 3.196 -0.270 - 4TET C67 133 1.363 3.107 -0.564 - 4TET O7 134 1.320 3.032 -0.472 - 4TET C68 135 1.439 3.226 -0.530 - 4TET C69 136 1.500 3.236 -0.408 - 4TET C70 137 1.584 3.342 -0.382 - 4TET C71 138 1.602 3.449 -0.463 - 4TET C72 139 1.688 3.567 -0.421 - 4TET C73 140 1.769 3.648 -0.502 - 4TET C74 141 1.850 3.750 -0.449 - 4TET C75 142 1.849 3.772 -0.316 - 4TET O8 143 1.937 3.867 -0.269 - 4TET C76 144 1.901 3.931 -0.142 - 4TET C77 145 1.771 3.694 -0.230 - 4TET C78 146 1.692 3.588 -0.282 - 4TET C79 147 1.779 3.623 -0.648 - 4TET C80 148 1.751 3.722 -0.742 - 4TET C81 149 1.764 3.691 -0.880 - 4TET C82 150 1.795 3.565 -0.922 - 4TET C83 151 1.829 3.468 -0.832 - 4TET C84 152 1.816 3.501 -0.693 - 4TET C85 153 1.866 3.329 -0.882 - 4TET N4 154 1.751 3.241 -0.849 - 4TET C86 155 1.987 3.276 -0.817 - 4TET C87 156 1.534 3.441 -0.588 - 4TET C88 157 1.449 3.332 -0.620 - 4TET H58 158 1.490 3.156 -0.336 - 4TET H59 159 1.631 3.340 -0.284 - 4TET H60 160 1.913 3.795 -0.526 - 4TET H61 161 1.912 3.860 -0.060 - 4TET H62 162 1.799 3.969 -0.154 - 4TET H63 163 1.970 4.014 -0.124 - 4TET H64 164 1.760 3.702 -0.122 - 4TET H65 165 1.623 3.534 -0.219 - 4TET H66 166 1.724 3.823 -0.708 - 4TET H67 167 1.741 3.762 -0.959 - 4TET H68 168 1.801 3.537 -1.027 - 4TET H69 169 1.837 3.419 -0.627 - 4TET H70 170 1.878 3.325 -0.990 - 4TET H71 171 1.707 3.251 -0.758 - 4TET H72 172 2.013 3.181 -0.863 - 4TET H73 173 1.968 3.265 -0.708 - 4TET H74 174 2.068 3.348 -0.826 - 4TET H75 175 1.544 3.517 -0.665 - 4TET H76 176 1.394 3.330 -0.714 - 5CAP C89 177 1.605 3.060 0.681 - 5CAP O9 178 1.609 2.926 0.740 - 5CAP H77 179 1.639 3.056 0.577 - 5CAP H78 180 1.664 3.134 0.734 - 5CAP H79 181 1.502 3.097 0.676 - 6CAP C90 182 1.700 3.181 -1.307 - 6CAP C91 183 1.620 3.145 -1.179 - 6CAP C92 184 1.568 2.998 -1.184 - 6CAP C93 185 1.495 3.237 -1.175 - 6CAP O10 186 1.709 3.166 -1.067 - 6CAP C94 187 1.665 3.193 -0.943 - 6CAP O11 188 1.561 3.159 -0.891 - 6CAP H80 189 1.640 3.183 -1.399 - 6CAP H81 190 1.783 3.109 -1.319 - 6CAP H82 191 1.748 3.280 -1.300 - 6CAP H83 192 1.527 2.979 -1.283 - 6CAP H84 193 1.493 2.977 -1.108 - 6CAP H85 194 1.656 2.933 -1.178 - 6CAP H86 195 1.431 3.200 -1.094 - 6CAP H87 196 1.525 3.341 -1.165 - 6CAP H88 197 1.428 3.229 -1.262 - 4.32533 4.32533 4.32533 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70600.0 - 197 - 1TET C1 1 1.462 2.835 0.837 - 1TET O1 2 1.560 2.910 0.849 - 1TET C2 3 1.475 2.707 0.897 - 1TET C3 4 1.392 2.602 0.865 - 1TET C4 5 1.416 2.474 0.917 - 1TET C5 6 1.517 2.446 1.013 - 1TET C6 7 1.536 2.310 1.064 - 1TET C7 8 1.665 2.252 1.079 - 1TET C8 9 1.672 2.115 1.125 - 1TET C9 10 1.563 2.032 1.134 - 1TET O2 11 1.593 1.902 1.167 - 1TET C10 12 1.500 1.794 1.151 - 1TET C11 13 1.439 2.093 1.120 - 1TET C12 14 1.424 2.231 1.087 - 1TET C13 15 1.789 2.313 1.055 - 1TET C14 16 1.885 2.334 1.161 - 1TET C15 17 2.008 2.402 1.128 - 1TET C16 18 2.029 2.453 0.998 - 1TET C17 19 1.930 2.437 0.898 - 1TET C18 20 1.816 2.368 0.930 - 1TET C19 21 1.940 2.506 0.761 - 1TET N1 22 1.814 2.574 0.715 - 1TET C20 23 1.985 2.403 0.657 - 1TET C21 24 1.590 2.555 1.057 - 1TET C22 25 1.577 2.679 0.995 - 1TET H1 26 1.306 2.610 0.799 - 1TET H2 27 1.346 2.392 0.899 - 1TET H3 28 1.767 2.063 1.138 - 1TET H4 29 1.415 1.806 1.220 - 1TET H5 30 1.552 1.699 1.166 - 1TET H6 31 1.460 1.799 1.049 - 1TET H7 32 1.348 2.039 1.142 - 1TET H8 33 1.327 2.280 1.070 - 1TET H9 34 1.876 2.292 1.261 - 1TET H10 35 2.086 2.417 1.202 - 1TET H11 36 2.123 2.508 0.984 - 1TET H12 37 1.740 2.355 0.853 - 1TET H13 38 2.026 2.574 0.762 - 1TET H14 39 1.733 2.563 0.775 - 1TET H15 40 2.021 2.445 0.563 - 1TET H16 41 1.908 2.331 0.628 - 1TET H17 42 2.074 2.352 0.696 - 1TET H18 43 1.666 2.535 1.132 - 1TET H19 44 1.634 2.762 1.037 - 2TET C23 45 1.812 2.680 0.626 - 2TET O3 46 1.917 2.728 0.581 - 2TET C24 47 1.679 2.717 0.563 - 2TET C25 48 1.671 2.840 0.491 - 2TET C26 49 1.555 2.877 0.424 - 2TET C27 50 1.439 2.800 0.446 - 2TET C28 51 1.303 2.846 0.387 - 2TET C29 52 1.284 2.905 0.260 - 2TET C30 53 1.154 2.947 0.223 - 2TET C31 54 1.050 2.936 0.310 - 2TET O4 55 0.933 2.976 0.247 - 2TET C32 56 0.814 2.943 0.315 - 2TET C33 57 1.062 2.878 0.432 - 2TET C34 58 1.191 2.839 0.472 - 2TET C35 59 1.387 2.906 0.155 - 2TET C36 60 1.463 2.798 0.133 - 2TET C37 61 1.538 2.791 0.012 - 2TET C38 62 1.558 2.901 -0.071 - 2TET C39 63 1.489 3.027 -0.039 - 2TET C40 64 1.395 3.019 0.068 - 2TET C41 65 1.510 3.158 -0.115 - 2TET N2 66 1.412 3.153 -0.225 - 2TET C42 67 1.652 3.171 -0.161 - 2TET C43 68 1.449 2.680 0.510 - 2TET C44 69 1.566 2.632 0.569 - 2TET H20 70 1.757 2.907 0.488 - 2TET H21 71 1.554 2.968 0.367 - 2TET H22 72 1.134 2.980 0.121 - 2TET H23 73 0.817 2.966 0.422 - 2TET H24 74 0.795 2.836 0.316 - 2TET H25 75 0.733 3.002 0.269 - 2TET H26 76 0.980 2.865 0.502 - 2TET H27 77 1.196 2.785 0.566 - 2TET H28 78 1.454 2.710 0.197 - 2TET H29 79 1.596 2.705 -0.017 - 2TET H30 80 1.627 2.890 -0.154 - 2TET H31 81 1.333 3.106 0.086 - 2TET H32 82 1.490 3.240 -0.044 - 2TET H33 83 1.392 3.064 -0.272 - 2TET H34 84 1.672 3.095 -0.238 - 2TET H35 85 1.724 3.150 -0.083 - 2TET H36 86 1.668 3.272 -0.201 - 2TET H37 87 1.361 2.616 0.519 - 2TET H38 88 1.560 2.535 0.619 - 3TET C45 89 1.364 3.259 -0.291 - 3TET O5 90 1.395 3.369 -0.247 - 3TET C46 91 1.264 3.246 -0.390 - 3TET C47 92 1.214 3.355 -0.466 - 3TET C48 93 1.113 3.343 -0.557 - 3TET C49 94 1.057 3.221 -0.590 - 3TET C50 95 0.941 3.208 -0.687 - 3TET C51 96 0.937 3.112 -0.791 - 3TET C52 97 0.819 3.115 -0.875 - 3TET C53 98 0.712 3.207 -0.854 - 3TET O6 99 0.600 3.189 -0.937 - 3TET C54 100 0.508 3.302 -0.932 - 3TET C55 101 0.718 3.298 -0.748 - 3TET C56 102 0.835 3.296 -0.664 - 3TET C57 103 1.046 3.014 -0.815 - 3TET C58 104 1.002 2.880 -0.832 - 3TET C59 105 1.092 2.776 -0.827 - 3TET C60 106 1.228 2.797 -0.819 - 3TET C61 107 1.280 2.925 -0.827 - 3TET C62 108 1.189 3.033 -0.815 - 3TET C63 109 1.427 2.942 -0.835 - 3TET N3 110 1.468 3.076 -0.789 - 3TET C64 111 1.472 2.933 -0.982 - 3TET C65 112 1.102 3.113 -0.520 - 3TET C66 113 1.203 3.124 -0.417 - 3TET H39 114 1.251 3.456 -0.451 - 3TET H40 115 1.084 3.441 -0.594 - 3TET H41 116 0.808 3.045 -0.957 - 3TET H42 117 0.559 3.397 -0.953 - 3TET H43 118 0.456 3.313 -0.835 - 3TET H44 119 0.426 3.288 -1.002 - 3TET H45 120 0.635 3.366 -0.731 - 3TET H46 121 0.840 3.375 -0.591 - 3TET H47 122 0.898 2.854 -0.842 - 3TET H48 123 1.049 2.676 -0.832 - 3TET H49 124 1.292 2.708 -0.817 - 3TET H50 125 1.223 3.135 -0.799 - 3TET H51 126 1.470 2.861 -0.775 - 3TET H52 127 1.505 3.134 -0.864 - 3TET H53 128 1.405 2.987 -1.049 - 3TET H54 129 1.481 2.827 -1.010 - 3TET H55 130 1.573 2.972 -0.997 - 3TET H56 131 1.047 3.020 -0.530 - 3TET H57 132 1.226 3.031 -0.366 - 4TET C67 133 1.510 3.110 -0.659 - 4TET O7 134 1.506 3.018 -0.571 - 4TET C68 135 1.559 3.244 -0.621 - 4TET C69 136 1.657 3.263 -0.524 - 4TET C70 137 1.696 3.393 -0.483 - 4TET C71 138 1.631 3.497 -0.542 - 4TET C72 139 1.657 3.636 -0.489 - 4TET C73 140 1.707 3.741 -0.567 - 4TET C74 141 1.728 3.867 -0.501 - 4TET C75 142 1.709 3.891 -0.368 - 4TET O8 143 1.747 4.008 -0.305 - 4TET C76 144 1.722 4.129 -0.377 - 4TET C77 145 1.662 3.784 -0.291 - 4TET C78 146 1.628 3.660 -0.356 - 4TET C79 147 1.735 3.727 -0.710 - 4TET C80 148 1.685 3.820 -0.802 - 4TET C81 149 1.696 3.792 -0.940 - 4TET C82 150 1.760 3.678 -0.988 - 4TET C83 151 1.817 3.590 -0.900 - 4TET C84 152 1.805 3.615 -0.763 - 4TET C85 153 1.894 3.472 -0.954 - 4TET N4 154 1.818 3.349 -0.928 - 4TET C86 155 2.036 3.472 -0.913 - 4TET C87 156 1.539 3.479 -0.648 - 4TET C88 157 1.511 3.353 -0.690 - 4TET H58 158 1.708 3.177 -0.481 - 4TET H59 159 1.769 3.409 -0.404 - 4TET H60 160 1.764 3.950 -0.562 - 4TET H61 161 1.783 4.148 -0.465 - 4TET H62 162 1.737 4.211 -0.306 - 4TET H63 163 1.619 4.134 -0.414 - 4TET H64 164 1.648 3.789 -0.183 - 4TET H65 165 1.588 3.575 -0.301 - 4TET H66 166 1.644 3.915 -0.771 - 4TET H67 167 1.648 3.865 -1.004 - 4TET H68 168 1.763 3.667 -1.095 - 4TET H69 169 1.855 3.542 -0.699 - 4TET H70 170 1.895 3.489 -1.063 - 4TET H71 171 1.830 3.302 -0.838 - 4TET H72 172 2.077 3.371 -0.922 - 4TET H73 173 2.050 3.510 -0.811 - 4TET H74 174 2.096 3.538 -0.978 - 4TET H75 175 1.494 3.561 -0.703 - 4TET H76 176 1.439 3.346 -0.772 - 5CAP C89 177 1.330 3.006 0.747 - 5CAP O9 178 1.352 2.865 0.770 - 5CAP H77 179 1.366 3.030 0.647 - 5CAP H78 180 1.378 3.070 0.822 - 5CAP H79 181 1.221 3.020 0.748 - 6CAP C90 182 1.602 3.449 -1.325 - 6CAP C91 183 1.593 3.344 -1.217 - 6CAP C92 184 1.638 3.202 -1.269 - 6CAP C93 185 1.441 3.340 -1.178 - 6CAP O10 186 1.685 3.390 -1.114 - 6CAP C94 187 1.711 3.315 -1.005 - 6CAP O11 188 1.637 3.231 -0.961 - 6CAP H80 189 1.530 3.440 -1.407 - 6CAP H81 190 1.702 3.446 -1.367 - 6CAP H82 191 1.577 3.545 -1.278 - 6CAP H83 192 1.739 3.196 -1.309 - 6CAP H84 193 1.568 3.172 -1.349 - 6CAP H85 194 1.633 3.122 -1.194 - 6CAP H86 195 1.417 3.248 -1.126 - 6CAP H87 196 1.422 3.422 -1.107 - 6CAP H88 197 1.377 3.360 -1.265 - 4.32974 4.32974 4.32974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70800.0 - 197 - 1TET C1 1 1.874 2.281 0.882 - 1TET O1 2 1.978 2.342 0.894 - 1TET C2 3 1.738 2.350 0.895 - 1TET C3 4 1.731 2.489 0.918 - 1TET C4 5 1.611 2.560 0.911 - 1TET C5 6 1.493 2.487 0.883 - 1TET C6 7 1.361 2.552 0.888 - 1TET C7 8 1.258 2.521 0.792 - 1TET C8 9 1.135 2.578 0.800 - 1TET C9 10 1.098 2.662 0.907 - 1TET O2 11 0.971 2.710 0.907 - 1TET C10 12 0.939 2.767 1.034 - 1TET C11 13 1.206 2.703 0.993 - 1TET C12 14 1.336 2.651 0.980 - 1TET C13 15 1.289 2.451 0.664 - 1TET C14 16 1.231 2.324 0.648 - 1TET C15 17 1.247 2.254 0.531 - 1TET C16 18 1.324 2.309 0.428 - 1TET C17 19 1.402 2.431 0.444 - 1TET C18 20 1.375 2.503 0.569 - 1TET C19 21 1.486 2.487 0.336 - 1TET N1 22 1.402 2.574 0.253 - 1TET C20 23 1.561 2.381 0.261 - 1TET C21 24 1.501 2.351 0.858 - 1TET C22 25 1.625 2.285 0.858 - 1TET H1 26 1.828 2.530 0.942 - 1TET H2 27 1.605 2.667 0.924 - 1TET H3 28 1.057 2.554 0.729 - 1TET H4 29 0.829 2.778 1.041 - 1TET H5 30 0.981 2.868 1.046 - 1TET H6 31 0.976 2.709 1.118 - 1TET H7 32 1.187 2.772 1.075 - 1TET H8 33 1.411 2.691 1.047 - 1TET H9 34 1.178 2.282 0.732 - 1TET H10 35 1.196 2.158 0.521 - 1TET H11 36 1.326 2.254 0.334 - 1TET H12 37 1.431 2.592 0.598 - 1TET H13 38 1.567 2.549 0.376 - 1TET H14 39 1.330 2.532 0.194 - 1TET H15 40 1.490 2.344 0.186 - 1TET H16 41 1.599 2.306 0.330 - 1TET H17 42 1.642 2.430 0.208 - 1TET H18 43 1.420 2.278 0.851 - 1TET H19 44 1.625 2.182 0.823 - 2TET C23 45 1.448 2.696 0.206 - 2TET O3 46 1.567 2.733 0.223 - 2TET C24 47 1.363 2.782 0.130 - 2TET C25 48 1.426 2.838 0.008 - 2TET C26 49 1.346 2.920 -0.075 - 2TET C27 50 1.216 2.953 -0.043 - 2TET C28 51 1.133 3.038 -0.127 - 2TET C29 52 1.004 3.002 -0.172 - 2TET C30 53 0.927 3.082 -0.259 - 2TET C31 54 0.980 3.201 -0.309 - 2TET O4 55 0.915 3.279 -0.397 - 2TET C32 56 0.839 3.381 -0.334 - 2TET C33 57 1.109 3.237 -0.272 - 2TET C34 58 1.183 3.159 -0.182 - 2TET C35 59 0.942 2.879 -0.127 - 2TET C36 60 0.810 2.882 -0.074 - 2TET C37 61 0.748 2.763 -0.026 - 2TET C38 62 0.813 2.646 -0.034 - 2TET C39 63 0.940 2.636 -0.096 - 2TET C40 64 1.004 2.754 -0.139 - 2TET C41 65 1.009 2.499 -0.109 - 2TET N2 66 1.148 2.508 -0.149 - 2TET C42 67 0.929 2.422 -0.221 - 2TET C43 68 1.164 2.900 0.076 - 2TET C44 69 1.235 2.819 0.160 - 2TET H20 70 1.526 2.814 -0.027 - 2TET H21 71 1.386 2.950 -0.172 - 2TET H22 72 0.830 3.043 -0.291 - 2TET H23 73 0.838 3.383 -0.224 - 2TET H24 74 0.735 3.366 -0.368 - 2TET H25 75 0.868 3.480 -0.371 - 2TET H26 76 1.162 3.322 -0.314 - 2TET H27 77 1.287 3.183 -0.157 - 2TET H28 78 0.757 2.974 -0.058 - 2TET H29 79 0.655 2.773 0.028 - 2TET H30 80 0.760 2.558 0.000 - 2TET H31 81 1.101 2.761 -0.187 - 2TET H32 82 0.998 2.436 -0.020 - 2TET H33 83 1.153 2.519 -0.251 - 2TET H34 84 0.984 2.335 -0.257 - 2TET H35 85 0.912 2.484 -0.309 - 2TET H36 86 0.836 2.386 -0.177 - 2TET H37 87 1.062 2.933 0.096 - 2TET H38 88 1.181 2.783 0.247 - 3TET C45 89 1.262 2.506 -0.075 - 3TET O5 90 1.250 2.467 0.038 - 3TET C46 91 1.390 2.546 -0.139 - 3TET C47 92 1.383 2.614 -0.261 - 3TET C48 93 1.493 2.656 -0.331 - 3TET C49 94 1.621 2.614 -0.286 - 3TET C50 95 1.746 2.639 -0.361 - 3TET C51 96 1.780 2.762 -0.425 - 3TET C52 97 1.895 2.768 -0.509 - 3TET C53 98 1.984 2.661 -0.524 - 3TET O6 99 2.087 2.672 -0.615 - 3TET C54 100 2.182 2.567 -0.628 - 3TET C55 101 1.944 2.541 -0.460 - 3TET C56 102 1.833 2.529 -0.380 - 3TET C57 103 1.706 2.889 -0.397 - 3TET C58 104 1.697 2.939 -0.267 - 3TET C59 105 1.622 3.057 -0.241 - 3TET C60 106 1.569 3.130 -0.345 - 3TET C61 107 1.574 3.080 -0.473 - 3TET C62 108 1.645 2.963 -0.499 - 3TET C63 109 1.528 3.165 -0.590 - 3TET N3 110 1.591 3.296 -0.588 - 3TET C64 111 1.375 3.171 -0.583 - 3TET C65 112 1.627 2.533 -0.164 - 3TET C66 113 1.517 2.511 -0.091 - 3TET H39 114 1.288 2.636 -0.308 - 3TET H40 115 1.490 2.724 -0.416 - 3TET H41 116 1.920 2.857 -0.566 - 3TET H42 117 2.247 2.558 -0.540 - 3TET H43 118 2.259 2.598 -0.700 - 3TET H44 119 2.140 2.471 -0.658 - 3TET H45 120 1.997 2.448 -0.479 - 3TET H46 121 1.800 2.434 -0.339 - 3TET H47 122 1.756 2.887 -0.193 - 3TET H48 123 1.608 3.103 -0.144 - 3TET H49 124 1.516 3.220 -0.317 - 3TET H50 125 1.660 2.929 -0.601 - 3TET H51 126 1.569 3.129 -0.684 - 3TET H52 127 1.543 3.370 -0.538 - 3TET H53 128 1.340 3.069 -0.560 - 3TET H54 129 1.326 3.208 -0.674 - 3TET H55 130 1.344 3.231 -0.498 - 3TET H56 131 1.723 2.494 -0.127 - 3TET H57 132 1.523 2.465 0.007 - 4TET C67 133 1.714 3.334 -0.646 - 4TET O7 134 1.771 3.256 -0.721 - 4TET C68 135 1.782 3.456 -0.602 - 4TET C69 136 1.903 3.499 -0.662 - 4TET C70 137 1.966 3.614 -0.625 - 4TET C71 138 1.911 3.697 -0.530 - 4TET C72 139 1.973 3.827 -0.490 - 4TET C73 140 1.895 3.949 -0.480 - 4TET C74 141 1.971 4.062 -0.438 - 4TET C75 142 2.109 4.059 -0.408 - 4TET O8 143 2.163 4.179 -0.368 - 4TET C76 144 2.280 4.167 -0.283 - 4TET C77 145 2.178 3.936 -0.429 - 4TET C78 146 2.115 3.821 -0.471 - 4TET C79 147 1.747 3.969 -0.495 - 4TET C80 148 1.666 4.038 -0.401 - 4TET C81 149 1.527 4.043 -0.418 - 4TET C82 150 1.467 3.993 -0.536 - 4TET C83 151 1.551 3.934 -0.634 - 4TET C84 152 1.687 3.921 -0.613 - 4TET C85 153 1.493 3.872 -0.760 - 4TET N4 154 1.519 3.739 -0.735 - 4TET C86 155 1.560 3.927 -0.890 - 4TET C87 156 1.793 3.659 -0.464 - 4TET C88 157 1.729 3.538 -0.504 - 4TET H58 158 1.958 3.433 -0.728 - 4TET H59 159 2.063 3.640 -0.665 - 4TET H60 160 1.917 4.155 -0.430 - 4TET H61 161 2.374 4.151 -0.338 - 4TET H62 162 2.284 4.086 -0.209 - 4TET H63 163 2.295 4.256 -0.221 - 4TET H64 164 2.285 3.935 -0.409 - 4TET H65 165 2.178 3.737 -0.497 - 4TET H66 166 1.701 4.076 -0.306 - 4TET H67 167 1.457 4.087 -0.348 - 4TET H68 168 1.361 4.009 -0.548 - 4TET H69 169 1.759 3.881 -0.685 - 4TET H70 170 1.384 3.884 -0.764 - 4TET H71 171 1.613 3.717 -0.701 - 4TET H72 172 1.525 3.872 -0.977 - 4TET H73 173 1.668 3.916 -0.887 - 4TET H74 174 1.537 4.034 -0.901 - 4TET H75 175 1.759 3.728 -0.387 - 4TET H76 176 1.636 3.515 -0.452 - 5CAP C89 177 1.994 2.074 0.853 - 5CAP O9 178 1.869 2.149 0.849 - 5CAP H77 179 1.973 1.967 0.839 - 5CAP H78 180 2.046 2.091 0.947 - 5CAP H79 181 2.058 2.095 0.767 - 6CAP C90 182 1.150 3.515 -0.679 - 6CAP C91 183 1.218 3.556 -0.813 - 6CAP C92 184 1.113 3.628 -0.900 - 6CAP C93 185 1.273 3.438 -0.893 - 6CAP O10 186 1.308 3.665 -0.797 - 6CAP C94 187 1.423 3.643 -0.728 - 6CAP O11 188 1.457 3.543 -0.666 - 6CAP H80 189 1.057 3.460 -0.686 - 6CAP H81 190 1.132 3.596 -0.609 - 6CAP H82 191 1.224 3.452 -0.628 - 6CAP H83 192 1.077 3.727 -0.867 - 6CAP H84 193 1.026 3.563 -0.911 - 6CAP H85 194 1.156 3.646 -0.999 - 6CAP H86 195 1.334 3.464 -0.979 - 6CAP H87 196 1.339 3.375 -0.833 - 6CAP H88 197 1.188 3.375 -0.925 - 4.33729 4.33729 4.33729 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 71400.0 - 197 - 1TET C1 1 2.109 3.228 1.539 - 1TET O1 2 2.113 3.170 1.653 - 1TET C2 3 1.984 3.204 1.456 - 1TET C3 4 1.977 3.263 1.326 - 1TET C4 5 1.866 3.236 1.246 - 1TET C5 6 1.766 3.149 1.291 - 1TET C6 7 1.647 3.123 1.216 - 1TET C7 8 1.650 3.069 1.083 - 1TET C8 9 1.526 3.039 1.020 - 1TET C9 10 1.406 3.058 1.092 - 1TET O2 11 1.297 3.017 1.016 - 1TET C10 12 1.169 3.074 1.045 - 1TET C11 13 1.403 3.116 1.216 - 1TET C12 14 1.520 3.149 1.275 - 1TET C13 15 1.769 3.032 1.006 - 1TET C14 16 1.861 2.946 1.068 - 1TET C15 17 1.970 2.890 0.995 - 1TET C16 18 1.991 2.920 0.859 - 1TET C17 19 1.896 3.003 0.794 - 1TET C18 20 1.786 3.058 0.868 - 1TET C19 21 1.909 3.036 0.654 - 1TET N1 22 1.872 2.923 0.569 - 1TET C20 23 2.059 3.077 0.621 - 1TET C21 24 1.776 3.083 1.417 - 1TET C22 25 1.883 3.126 1.496 - 1TET H1 26 2.056 3.331 1.298 - 1TET H2 27 1.845 3.285 1.152 - 1TET H3 28 1.520 2.992 0.922 - 1TET H4 29 1.138 3.035 1.143 - 1TET H5 30 1.098 3.048 0.965 - 1TET H6 31 1.177 3.183 1.046 - 1TET H7 32 1.311 3.135 1.271 - 1TET H8 33 1.518 3.188 1.376 - 1TET H9 34 1.844 2.918 1.171 - 1TET H10 35 2.041 2.823 1.041 - 1TET H11 36 2.069 2.871 0.802 - 1TET H12 37 1.718 3.129 0.821 - 1TET H13 38 1.848 3.127 0.644 - 1TET H14 39 1.947 2.856 0.551 - 1TET H15 40 2.126 2.992 0.624 - 1TET H16 41 2.088 3.161 0.687 - 1TET H17 42 2.062 3.110 0.517 - 1TET H18 43 1.703 3.008 1.450 - 1TET H19 44 1.891 3.071 1.589 - 2TET C23 45 1.745 2.889 0.521 - 2TET O3 46 1.656 2.976 0.534 - 2TET C24 47 1.734 2.778 0.427 - 2TET C25 48 1.614 2.753 0.359 - 2TET C26 49 1.606 2.640 0.271 - 2TET C27 50 1.719 2.566 0.247 - 2TET C28 51 1.716 2.465 0.148 - 2TET C29 52 1.671 2.478 0.016 - 2TET C30 53 1.643 2.366 -0.066 - 2TET C31 54 1.680 2.235 -0.026 - 2TET O4 55 1.656 2.121 -0.105 - 2TET C32 56 1.627 2.128 -0.242 - 2TET C33 57 1.718 2.218 0.106 - 2TET C34 58 1.730 2.332 0.193 - 2TET C35 59 1.644 2.612 -0.047 - 2TET C36 60 1.753 2.707 -0.064 - 2TET C37 61 1.730 2.821 -0.133 - 2TET C38 62 1.608 2.844 -0.193 - 2TET C39 63 1.498 2.759 -0.178 - 2TET C40 64 1.519 2.640 -0.103 - 2TET C41 65 1.362 2.779 -0.242 - 2TET N2 66 1.391 2.800 -0.386 - 2TET C42 67 1.279 2.890 -0.174 - 2TET C43 68 1.840 2.589 0.311 - 2TET C44 69 1.842 2.691 0.402 - 2TET H20 70 1.527 2.817 0.364 - 2TET H21 71 1.509 2.634 0.220 - 2TET H22 72 1.603 2.381 -0.166 - 2TET H23 73 1.652 2.034 -0.291 - 2TET H24 74 1.693 2.201 -0.291 - 2TET H25 75 1.522 2.156 -0.256 - 2TET H26 76 1.729 2.116 0.141 - 2TET H27 77 1.765 2.309 0.294 - 2TET H28 78 1.850 2.673 -0.031 - 2TET H29 79 1.813 2.883 -0.167 - 2TET H30 80 1.586 2.930 -0.257 - 2TET H31 81 1.442 2.568 -0.082 - 2TET H32 82 1.299 2.689 -0.237 - 2TET H33 83 1.484 2.839 -0.400 - 2TET H34 84 1.269 2.869 -0.066 - 2TET H35 85 1.177 2.889 -0.214 - 2TET H36 86 1.329 2.987 -0.186 - 2TET H37 87 1.933 2.534 0.296 - 2TET H38 88 1.932 2.689 0.464 - 3TET C45 89 1.307 2.776 -0.492 - 3TET O5 90 1.190 2.751 -0.463 - 3TET C46 91 1.355 2.777 -0.634 - 3TET C47 92 1.495 2.773 -0.661 - 3TET C48 93 1.545 2.770 -0.794 - 3TET C49 94 1.450 2.765 -0.903 - 3TET C50 95 1.499 2.745 -1.044 - 3TET C51 96 1.597 2.828 -1.106 - 3TET C52 97 1.625 2.817 -1.245 - 3TET C53 98 1.546 2.727 -1.321 - 3TET O6 99 1.556 2.724 -1.454 - 3TET C54 100 1.590 2.844 -1.518 - 3TET C55 101 1.450 2.638 -1.257 - 3TET C56 102 1.427 2.652 -1.123 - 3TET C57 103 1.675 2.929 -1.033 - 3TET C58 104 1.818 2.923 -1.030 - 3TET C59 105 1.890 3.019 -0.958 - 3TET C60 106 1.819 3.119 -0.892 - 3TET C61 107 1.676 3.126 -0.899 - 3TET C62 108 1.605 3.027 -0.966 - 3TET C63 109 1.613 3.244 -0.830 - 3TET N3 110 1.476 3.222 -0.781 - 3TET C64 111 1.609 3.365 -0.930 - 3TET C65 112 1.316 2.771 -0.872 - 3TET C66 113 1.268 2.778 -0.741 - 3TET H39 114 1.563 2.765 -0.577 - 3TET H40 115 1.652 2.761 -0.810 - 3TET H41 116 1.700 2.880 -1.291 - 3TET H42 117 1.525 2.930 -1.494 - 3TET H43 118 1.593 2.828 -1.626 - 3TET H44 119 1.692 2.869 -1.490 - 3TET H45 120 1.393 2.574 -1.322 - 3TET H46 121 1.350 2.589 -1.083 - 3TET H47 122 1.871 2.842 -1.081 - 3TET H48 123 1.998 3.019 -0.948 - 3TET H49 124 1.879 3.184 -0.829 - 3TET H50 125 1.497 3.033 -0.968 - 3TET H51 126 1.674 3.272 -0.743 - 3TET H52 127 1.401 3.277 -0.823 - 3TET H53 128 1.593 3.454 -0.869 - 3TET H54 129 1.522 3.356 -0.997 - 3TET H55 130 1.691 3.374 -1.003 - 3TET H56 131 1.246 2.783 -0.954 - 3TET H57 132 1.162 2.790 -0.726 - 4TET C67 133 1.440 3.158 -0.661 - 4TET O7 134 1.538 3.111 -0.600 - 4TET C68 135 1.300 3.146 -0.618 - 4TET C69 136 1.271 3.119 -0.486 - 4TET C70 137 1.137 3.096 -0.446 - 4TET C71 138 1.032 3.099 -0.534 - 4TET C72 139 0.897 3.054 -0.480 - 4TET C73 140 0.783 3.140 -0.496 - 4TET C74 141 0.657 3.095 -0.447 - 4TET C75 142 0.644 2.975 -0.375 - 4TET O8 143 0.519 2.932 -0.336 - 4TET C76 144 0.513 2.877 -0.203 - 4TET C77 145 0.758 2.894 -0.363 - 4TET C78 146 0.880 2.935 -0.408 - 4TET C79 147 0.784 3.273 -0.563 - 4TET C80 148 0.688 3.314 -0.655 - 4TET C81 149 0.702 3.438 -0.720 - 4TET C82 150 0.811 3.519 -0.694 - 4TET C83 151 0.904 3.483 -0.596 - 4TET C84 152 0.888 3.359 -0.532 - 4TET C85 153 1.022 3.576 -0.566 - 4TET N4 154 1.142 3.504 -0.606 - 4TET C86 155 1.029 3.608 -0.420 - 4TET C87 156 1.059 3.133 -0.670 - 4TET C88 157 1.189 3.155 -0.709 - 4TET H58 158 1.351 3.124 -0.412 - 4TET H59 159 1.109 3.070 -0.345 - 4TET H60 160 0.567 3.151 -0.464 - 4TET H61 161 0.555 2.775 -0.196 - 4TET H62 162 0.408 2.872 -0.173 - 4TET H63 163 0.565 2.934 -0.125 - 4TET H64 164 0.750 2.796 -0.319 - 4TET H65 165 0.971 2.879 -0.388 - 4TET H66 166 0.603 3.253 -0.685 - 4TET H67 167 0.634 3.459 -0.802 - 4TET H68 168 0.815 3.609 -0.755 - 4TET H69 169 0.956 3.333 -0.452 - 4TET H70 170 1.003 3.670 -0.618 - 4TET H71 171 1.130 3.403 -0.614 - 4TET H72 172 0.934 3.630 -0.370 - 4TET H73 173 1.100 3.689 -0.400 - 4TET H74 174 1.050 3.516 -0.365 - 4TET H75 175 0.977 3.143 -0.742 - 4TET H76 176 1.213 3.181 -0.813 - 5CAP C89 177 2.342 3.270 1.542 - 5CAP O9 178 2.208 3.299 1.488 - 5CAP H77 179 2.368 3.164 1.549 - 5CAP H78 180 2.352 3.310 1.644 - 5CAP H79 181 2.422 3.310 1.479 - 6CAP C90 182 1.341 3.675 -0.964 - 6CAP C91 183 1.320 3.738 -0.819 - 6CAP C92 184 1.267 3.876 -0.846 - 6CAP C93 185 1.452 3.740 -0.742 - 6CAP O10 186 1.213 3.676 -0.752 - 6CAP C94 187 1.230 3.552 -0.701 - 6CAP O11 188 1.308 3.466 -0.742 - 6CAP H80 189 1.403 3.740 -1.028 - 6CAP H81 190 1.247 3.654 -1.016 - 6CAP H82 191 1.396 3.581 -0.953 - 6CAP H83 192 1.177 3.867 -0.908 - 6CAP H84 193 1.343 3.932 -0.902 - 6CAP H85 194 1.245 3.924 -0.751 - 6CAP H86 195 1.436 3.730 -0.634 - 6CAP H87 196 1.524 3.664 -0.774 - 6CAP H88 197 1.498 3.838 -0.755 - 4.31840 4.31840 4.31840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 71600.0 - 197 - 1TET C1 1 0.846 3.258 0.345 - 1TET O1 2 0.878 3.289 0.457 - 1TET C2 3 0.848 3.113 0.301 - 1TET C3 4 0.813 3.069 0.171 - 1TET C4 5 0.825 2.934 0.143 - 1TET C5 6 0.844 2.839 0.250 - 1TET C6 7 0.831 2.690 0.224 - 1TET C7 8 0.920 2.594 0.263 - 1TET C8 9 0.888 2.458 0.235 - 1TET C9 10 0.774 2.418 0.172 - 1TET O2 11 0.756 2.287 0.143 - 1TET C10 12 0.621 2.240 0.124 - 1TET C11 13 0.675 2.521 0.139 - 1TET C12 14 0.707 2.654 0.169 - 1TET C13 15 1.048 2.635 0.321 - 1TET C14 16 1.102 2.567 0.428 - 1TET C15 17 1.219 2.610 0.493 - 1TET C16 18 1.284 2.724 0.446 - 1TET C17 19 1.241 2.789 0.327 - 1TET C18 20 1.128 2.737 0.262 - 1TET C19 21 1.310 2.909 0.272 - 1TET N1 22 1.444 2.877 0.231 - 1TET C20 23 1.327 3.014 0.380 - 1TET C21 24 0.886 2.878 0.373 - 1TET C22 25 0.892 3.015 0.390 - 1TET H1 26 0.790 3.143 0.095 - 1TET H2 27 0.801 2.893 0.045 - 1TET H3 28 0.955 2.375 0.256 - 1TET H4 29 0.547 2.285 0.190 - 1TET H5 30 0.614 2.132 0.141 - 1TET H6 31 0.591 2.261 0.021 - 1TET H7 32 0.586 2.509 0.077 - 1TET H8 33 0.647 2.735 0.130 - 1TET H9 34 1.046 2.487 0.474 - 1TET H10 35 1.239 2.558 0.585 - 1TET H11 36 1.370 2.764 0.501 - 1TET H12 37 1.086 2.782 0.172 - 1TET H13 38 1.252 2.957 0.191 - 1TET H14 39 1.496 2.800 0.272 - 1TET H15 40 1.371 3.109 0.349 - 1TET H16 41 1.393 2.980 0.460 - 1TET H17 42 1.228 3.031 0.424 - 1TET H18 43 0.922 2.813 0.452 - 1TET H19 44 0.925 3.047 0.489 - 2TET C23 45 1.527 2.953 0.148 - 2TET O3 46 1.478 3.047 0.085 - 2TET C24 47 1.667 2.909 0.120 - 2TET C25 48 1.697 2.771 0.112 - 2TET C26 49 1.828 2.728 0.089 - 2TET C27 50 1.934 2.811 0.075 - 2TET C28 51 2.073 2.764 0.069 - 2TET C29 52 2.181 2.814 -0.005 - 2TET C30 53 2.310 2.745 -0.005 - 2TET C31 54 2.332 2.637 0.078 - 2TET O4 55 2.456 2.580 0.065 - 2TET C32 56 2.508 2.492 0.162 - 2TET C33 57 2.230 2.591 0.158 - 2TET C34 58 2.102 2.649 0.148 - 2TET C35 59 2.169 2.918 -0.102 - 2TET C36 60 2.243 3.035 -0.088 - 2TET C37 61 2.220 3.143 -0.174 - 2TET C38 62 2.122 3.139 -0.275 - 2TET C39 63 2.047 3.025 -0.286 - 2TET C40 64 2.078 2.914 -0.209 - 2TET C41 65 1.936 3.026 -0.384 - 2TET N2 66 1.813 2.991 -0.315 - 2TET C42 67 1.960 2.919 -0.488 - 2TET C43 68 1.901 2.946 0.066 - 2TET C44 69 1.767 2.997 0.097 - 2TET H20 70 1.619 2.697 0.124 - 2TET H21 71 1.844 2.620 0.095 - 2TET H22 72 2.387 2.779 -0.073 - 2TET H23 73 2.448 2.405 0.189 - 2TET H24 74 2.520 2.549 0.255 - 2TET H25 75 2.607 2.458 0.130 - 2TET H26 76 2.249 2.506 0.223 - 2TET H27 77 2.025 2.608 0.213 - 2TET H28 78 2.319 3.035 -0.011 - 2TET H29 79 2.265 3.240 -0.150 - 2TET H30 80 2.104 3.229 -0.333 - 2TET H31 81 2.017 2.825 -0.219 - 2TET H32 82 1.936 3.124 -0.433 - 2TET H33 83 1.812 2.913 -0.250 - 2TET H34 84 2.064 2.928 -0.521 - 2TET H35 85 1.899 2.937 -0.577 - 2TET H36 86 1.939 2.822 -0.442 - 2TET H37 87 1.980 3.016 0.039 - 2TET H38 88 1.749 3.103 0.106 - 3TET C45 89 1.688 3.040 -0.348 - 3TET O5 90 1.690 3.125 -0.432 - 3TET C46 91 1.563 2.980 -0.305 - 3TET C47 92 1.565 2.883 -0.202 - 3TET C48 93 1.453 2.816 -0.160 - 3TET C49 94 1.335 2.841 -0.229 - 3TET C50 95 1.214 2.760 -0.205 - 3TET C51 96 1.087 2.816 -0.168 - 3TET C52 97 0.977 2.725 -0.145 - 3TET C53 98 1.005 2.585 -0.144 - 3TET O6 99 0.891 2.507 -0.116 - 3TET C54 100 0.883 2.371 -0.157 - 3TET C55 101 1.127 2.536 -0.182 - 3TET C56 102 1.228 2.624 -0.220 - 3TET C57 103 1.053 2.959 -0.161 - 3TET C58 104 0.928 3.000 -0.211 - 3TET C59 105 0.888 3.131 -0.199 - 3TET C60 106 0.958 3.221 -0.120 - 3TET C61 107 1.083 3.180 -0.066 - 3TET C62 108 1.123 3.045 -0.078 - 3TET C63 109 1.176 3.279 -0.006 - 3TET N3 110 1.312 3.269 -0.058 - 3TET C64 111 1.174 3.265 0.147 - 3TET C65 112 1.325 2.941 -0.331 - 3TET C66 113 1.442 3.008 -0.372 - 3TET H39 114 1.655 2.858 -0.146 - 3TET H40 115 1.468 2.741 -0.082 - 3TET H41 116 0.878 2.763 -0.122 - 3TET H42 117 0.955 2.314 -0.098 - 3TET H43 118 0.904 2.354 -0.263 - 3TET H44 119 0.782 2.337 -0.132 - 3TET H45 120 1.146 2.430 -0.189 - 3TET H46 121 1.319 2.578 -0.258 - 3TET H47 122 0.859 2.936 -0.264 - 3TET H48 123 0.790 3.151 -0.240 - 3TET H49 124 0.915 3.320 -0.108 - 3TET H50 125 1.219 3.010 -0.042 - 3TET H51 126 1.134 3.378 -0.026 - 3TET H52 127 1.371 3.192 -0.026 - 3TET H53 128 1.172 3.163 0.186 - 3TET H54 129 1.084 3.310 0.190 - 3TET H55 130 1.263 3.320 0.177 - 3TET H56 131 1.228 2.960 -0.377 - 3TET H57 132 1.431 3.081 -0.452 - 4TET C67 133 1.361 3.356 -0.152 - 4TET O7 134 1.294 3.457 -0.174 - 4TET C68 135 1.505 3.366 -0.186 - 4TET C69 136 1.601 3.263 -0.150 - 4TET C70 137 1.737 3.288 -0.176 - 4TET C71 138 1.776 3.408 -0.243 - 4TET C72 139 1.921 3.444 -0.258 - 4TET C73 140 1.978 3.494 -0.374 - 4TET C74 141 2.114 3.536 -0.366 - 4TET C75 142 2.192 3.520 -0.246 - 4TET O8 143 2.325 3.549 -0.233 - 4TET C76 144 2.400 3.591 -0.348 - 4TET C77 145 2.129 3.471 -0.131 - 4TET C78 146 1.990 3.442 -0.137 - 4TET C79 147 1.909 3.512 -0.501 - 4TET C80 148 1.925 3.627 -0.582 - 4TET C81 149 1.858 3.645 -0.701 - 4TET C82 150 1.778 3.546 -0.751 - 4TET C83 151 1.761 3.426 -0.681 - 4TET C84 152 1.827 3.414 -0.554 - 4TET C85 153 1.681 3.314 -0.743 - 4TET N4 154 1.569 3.300 -0.647 - 4TET C86 155 1.763 3.188 -0.755 - 4TET C87 156 1.679 3.503 -0.282 - 4TET C88 157 1.545 3.482 -0.255 - 4TET H58 158 1.567 3.170 -0.105 - 4TET H59 159 1.815 3.216 -0.154 - 4TET H60 160 2.165 3.574 -0.455 - 4TET H61 161 2.504 3.612 -0.319 - 4TET H62 162 2.357 3.682 -0.391 - 4TET H63 163 2.399 3.515 -0.426 - 4TET H64 164 2.178 3.453 -0.036 - 4TET H65 165 1.940 3.406 -0.048 - 4TET H66 166 1.980 3.711 -0.538 - 4TET H67 167 1.863 3.741 -0.751 - 4TET H68 168 1.717 3.568 -0.839 - 4TET H69 169 1.813 3.329 -0.488 - 4TET H70 170 1.646 3.346 -0.841 - 4TET H71 171 1.590 3.273 -0.551 - 4TET H72 172 1.697 3.104 -0.777 - 4TET H73 173 1.802 3.156 -0.658 - 4TET H74 174 1.843 3.200 -0.828 - 4TET H75 175 1.713 3.596 -0.327 - 4TET H76 176 1.487 3.568 -0.287 - 5CAP C89 177 0.829 3.482 0.282 - 5CAP O9 178 0.812 3.344 0.247 - 5CAP H77 179 0.780 3.505 0.378 - 5CAP H78 180 0.786 3.548 0.206 - 5CAP H79 181 0.935 3.504 0.297 - 6CAP C90 182 1.150 3.289 -0.460 - 6CAP C91 183 1.207 3.299 -0.603 - 6CAP C92 184 1.157 3.424 -0.672 - 6CAP C93 185 1.168 3.172 -0.676 - 6CAP O10 186 1.348 3.294 -0.584 - 6CAP C94 187 1.438 3.301 -0.684 - 6CAP O11 188 1.408 3.312 -0.801 - 6CAP H80 189 1.041 3.303 -0.460 - 6CAP H81 190 1.198 3.360 -0.392 - 6CAP H82 191 1.172 3.191 -0.415 - 6CAP H83 192 1.165 3.514 -0.610 - 6CAP H84 193 1.049 3.413 -0.686 - 6CAP H85 194 1.198 3.445 -0.770 - 6CAP H86 195 1.212 3.083 -0.629 - 6CAP H87 196 1.058 3.164 -0.675 - 6CAP H88 197 1.197 3.177 -0.782 - 4.31668 4.31668 4.31668 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72600.0 - 197 - 1TET C1 1 1.493 2.316 0.784 - 1TET O1 2 1.541 2.255 0.682 - 1TET C2 3 1.573 2.422 0.846 - 1TET C3 4 1.690 2.463 0.790 - 1TET C4 5 1.769 2.565 0.845 - 1TET C5 6 1.736 2.625 0.965 - 1TET C6 7 1.828 2.728 1.023 - 1TET C7 8 1.785 2.855 1.080 - 1TET C8 9 1.885 2.939 1.130 - 1TET C9 10 2.021 2.905 1.127 - 1TET O2 11 2.110 2.994 1.173 - 1TET C10 12 2.242 3.006 1.116 - 1TET C11 13 2.057 2.777 1.081 - 1TET C12 14 1.964 2.699 1.021 - 1TET C13 15 1.645 2.910 1.078 - 1TET C14 16 1.594 2.967 1.193 - 1TET C15 17 1.457 2.998 1.198 - 1TET C16 18 1.378 2.989 1.081 - 1TET C17 19 1.430 2.936 0.962 - 1TET C18 20 1.560 2.889 0.967 - 1TET C19 21 1.342 2.925 0.837 - 1TET N1 22 1.410 2.860 0.723 - 1TET C20 23 1.308 3.070 0.791 - 1TET C21 24 1.617 2.577 1.030 - 1TET C22 25 1.541 2.475 0.973 - 1TET H1 26 1.710 2.429 0.688 - 1TET H2 27 1.856 2.600 0.791 - 1TET H3 28 1.858 3.039 1.164 - 1TET H4 29 2.301 2.926 1.161 - 1TET H5 30 2.273 3.105 1.152 - 1TET H6 31 2.239 3.002 1.006 - 1TET H7 32 2.163 2.752 1.085 - 1TET H8 33 1.997 2.605 0.978 - 1TET H9 34 1.649 2.976 1.286 - 1TET H10 35 1.416 3.044 1.289 - 1TET H11 36 1.273 3.016 1.081 - 1TET H12 37 1.605 2.844 0.879 - 1TET H13 38 1.258 2.862 0.869 - 1TET H14 39 1.468 2.917 0.660 - 1TET H15 40 1.228 3.112 0.854 - 1TET H16 41 1.275 3.070 0.687 - 1TET H17 42 1.395 3.134 0.795 - 1TET H18 43 1.586 2.619 1.126 - 1TET H19 44 1.451 2.445 1.026 - 2TET C23 45 1.401 2.724 0.706 - 2TET O3 46 1.315 2.661 0.768 - 2TET C24 47 1.485 2.661 0.604 - 2TET C25 48 1.441 2.544 0.541 - 2TET C26 49 1.518 2.477 0.460 - 2TET C27 50 1.647 2.524 0.416 - 2TET C28 51 1.720 2.437 0.318 - 2TET C29 52 1.770 2.480 0.194 - 2TET C30 53 1.856 2.396 0.124 - 2TET C31 54 1.901 2.273 0.167 - 2TET O4 55 1.985 2.196 0.087 - 2TET C32 56 2.085 2.127 0.156 - 2TET C33 57 1.846 2.228 0.285 - 2TET C34 58 1.762 2.309 0.357 - 2TET C35 59 1.728 2.612 0.131 - 2TET C36 60 1.826 2.699 0.079 - 2TET C37 61 1.788 2.823 0.028 - 2TET C38 62 1.656 2.860 0.033 - 2TET C39 63 1.549 2.775 0.078 - 2TET C40 64 1.592 2.651 0.129 - 2TET C41 65 1.406 2.808 0.061 - 2TET N2 66 1.388 2.832 -0.076 - 2TET C42 67 1.356 2.924 0.142 - 2TET C43 68 1.684 2.647 0.456 - 2TET C44 69 1.604 2.713 0.550 - 2TET H20 70 1.343 2.503 0.563 - 2TET H21 71 1.475 2.386 0.419 - 2TET H22 72 1.884 2.417 0.021 - 2TET H23 73 2.111 2.170 0.254 - 2TET H24 74 2.171 2.133 0.087 - 2TET H25 75 2.060 2.021 0.168 - 2TET H26 76 1.871 2.130 0.324 - 2TET H27 77 1.719 2.273 0.450 - 2TET H28 78 1.927 2.659 0.083 - 2TET H29 79 1.871 2.888 0.003 - 2TET H30 80 1.636 2.962 0.004 - 2TET H31 81 1.523 2.579 0.172 - 2TET H32 82 1.351 2.721 0.099 - 2TET H33 83 1.437 2.905 -0.127 - 2TET H34 84 1.251 2.937 0.114 - 2TET H35 85 1.413 3.013 0.114 - 2TET H36 86 1.368 2.914 0.250 - 2TET H37 87 1.775 2.690 0.417 - 2TET H38 88 1.637 2.810 0.585 - 3TET C45 89 1.310 2.760 -0.161 - 3TET O5 90 1.239 2.672 -0.117 - 3TET C46 91 1.314 2.791 -0.307 - 3TET C47 92 1.357 2.916 -0.363 - 3TET C48 93 1.358 2.937 -0.503 - 3TET C49 94 1.313 2.840 -0.591 - 3TET C50 95 1.306 2.870 -0.742 - 3TET C51 96 1.411 2.934 -0.820 - 3TET C52 97 1.387 2.949 -0.957 - 3TET C53 98 1.275 2.896 -1.020 - 3TET O6 99 1.270 2.912 -1.156 - 3TET C54 100 1.149 2.873 -1.219 - 3TET C55 101 1.176 2.839 -0.944 - 3TET C56 102 1.193 2.827 -0.803 - 3TET C57 103 1.537 2.981 -0.764 - 3TET C58 104 1.620 2.897 -0.686 - 3TET C59 105 1.733 2.946 -0.629 - 3TET C60 106 1.772 3.080 -0.644 - 3TET C61 107 1.696 3.168 -0.723 - 3TET C62 108 1.575 3.119 -0.784 - 3TET C63 109 1.751 3.310 -0.755 - 3TET N3 110 1.643 3.407 -0.743 - 3TET C64 111 1.808 3.300 -0.896 - 3TET C65 112 1.265 2.717 -0.536 - 3TET C66 113 1.259 2.697 -0.399 - 3TET H39 114 1.395 2.993 -0.296 - 3TET H40 115 1.394 3.034 -0.539 - 3TET H41 116 1.460 3.003 -1.017 - 3TET H42 117 1.145 2.765 -1.223 - 3TET H43 118 1.156 2.913 -1.321 - 3TET H44 119 1.058 2.918 -1.176 - 3TET H45 120 1.081 2.809 -0.989 - 3TET H46 121 1.115 2.776 -0.747 - 3TET H47 122 1.589 2.793 -0.679 - 3TET H48 123 1.797 2.871 -0.584 - 3TET H49 124 1.861 3.121 -0.596 - 3TET H50 125 1.514 3.181 -0.848 - 3TET H51 126 1.837 3.334 -0.692 - 3TET H52 127 1.580 3.429 -0.821 - 3TET H53 128 1.761 3.234 -0.970 - 3TET H54 129 1.913 3.273 -0.891 - 3TET H55 130 1.805 3.398 -0.945 - 3TET H56 131 1.231 2.641 -0.606 - 3TET H57 132 1.220 2.602 -0.366 - 4TET C67 133 1.617 3.487 -0.636 - 4TET O7 134 1.692 3.482 -0.540 - 4TET C68 135 1.483 3.544 -0.620 - 4TET C69 136 1.463 3.667 -0.550 - 4TET C70 137 1.335 3.699 -0.512 - 4TET C71 138 1.221 3.633 -0.559 - 4TET C72 139 1.084 3.675 -0.517 - 4TET C73 140 0.973 3.680 -0.611 - 4TET C74 141 0.846 3.704 -0.556 - 4TET C75 142 0.823 3.729 -0.423 - 4TET O8 143 0.692 3.755 -0.377 - 4TET C76 144 0.660 3.781 -0.239 - 4TET C77 145 0.930 3.730 -0.338 - 4TET C78 146 1.056 3.698 -0.382 - 4TET C79 147 0.983 3.658 -0.756 - 4TET C80 148 0.890 3.582 -0.821 - 4TET C81 149 0.906 3.551 -0.954 - 4TET C82 150 1.006 3.599 -1.027 - 4TET C83 151 1.109 3.683 -0.968 - 4TET C84 152 1.092 3.711 -0.828 - 4TET C85 153 1.231 3.721 -1.043 - 4TET N4 154 1.337 3.659 -0.967 - 4TET C86 155 1.238 3.876 -1.054 - 4TET C87 156 1.235 3.517 -0.637 - 4TET C88 157 1.366 3.474 -0.671 - 4TET H58 158 1.550 3.728 -0.529 - 4TET H59 159 1.327 3.792 -0.457 - 4TET H60 160 0.759 3.716 -0.619 - 4TET H61 161 0.719 3.863 -0.198 - 4TET H62 162 0.694 3.698 -0.176 - 4TET H63 163 0.554 3.803 -0.223 - 4TET H64 164 0.912 3.766 -0.237 - 4TET H65 165 1.127 3.708 -0.301 - 4TET H66 166 0.802 3.536 -0.778 - 4TET H67 167 0.839 3.479 -0.998 - 4TET H68 168 1.018 3.573 -1.132 - 4TET H69 169 1.170 3.762 -0.772 - 4TET H70 170 1.223 3.691 -1.148 - 4TET H71 171 1.363 3.688 -0.873 - 4TET H72 172 1.227 3.915 -0.954 - 4TET H73 173 1.156 3.909 -1.118 - 4TET H74 174 1.339 3.901 -1.089 - 4TET H75 175 1.147 3.463 -0.669 - 4TET H76 176 1.364 3.379 -0.724 - 5CAP C89 177 1.350 2.148 0.840 - 5CAP O9 178 1.376 2.282 0.841 - 5CAP H77 179 1.250 2.128 0.882 - 5CAP H78 180 1.422 2.092 0.899 - 5CAP H79 181 1.350 2.117 0.735 - 6CAP C90 182 1.417 3.459 -1.378 - 6CAP C91 183 1.479 3.467 -1.235 - 6CAP C92 184 1.603 3.561 -1.246 - 6CAP C93 185 1.522 3.321 -1.194 - 6CAP O10 186 1.378 3.517 -1.138 - 6CAP C94 187 1.414 3.563 -1.019 - 6CAP O11 188 1.505 3.527 -0.950 - 6CAP H80 189 1.313 3.424 -1.378 - 6CAP H81 190 1.479 3.407 -1.451 - 6CAP H82 191 1.407 3.562 -1.413 - 6CAP H83 192 1.669 3.543 -1.161 - 6CAP H84 193 1.579 3.667 -1.260 - 6CAP H85 194 1.664 3.523 -1.329 - 6CAP H86 195 1.567 3.330 -1.094 - 6CAP H87 196 1.438 3.254 -1.179 - 6CAP H88 197 1.595 3.284 -1.268 - 4.33616 4.33616 4.33616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 73000.0 - 197 - 1TET C1 1 1.182 3.010 0.794 - 1TET O1 2 1.132 3.121 0.793 - 1TET C2 3 1.097 2.890 0.766 - 1TET C3 4 0.962 2.910 0.728 - 1TET C4 5 0.879 2.809 0.696 - 1TET C5 6 0.918 2.680 0.720 - 1TET C6 7 0.829 2.567 0.707 - 1TET C7 8 0.856 2.466 0.616 - 1TET C8 9 0.750 2.362 0.606 - 1TET C9 10 0.637 2.367 0.687 - 1TET O2 11 0.538 2.275 0.690 - 1TET C10 12 0.570 2.151 0.632 - 1TET C11 13 0.625 2.468 0.781 - 1TET C12 14 0.721 2.571 0.792 - 1TET C13 15 0.973 2.453 0.533 - 1TET C14 16 1.035 2.330 0.531 - 1TET C15 17 1.157 2.305 0.466 - 1TET C16 18 1.204 2.414 0.395 - 1TET C17 19 1.147 2.540 0.386 - 1TET C18 20 1.026 2.558 0.453 - 1TET C19 21 1.213 2.659 0.315 - 1TET N1 22 1.243 2.635 0.175 - 1TET C20 23 1.349 2.679 0.388 - 1TET C21 24 1.047 2.660 0.780 - 1TET C22 25 1.133 2.763 0.800 - 1TET H1 26 0.926 3.009 0.700 - 1TET H2 27 0.784 2.848 0.664 - 1TET H3 28 0.768 2.288 0.529 - 1TET H4 29 0.653 2.105 0.685 - 1TET H5 30 0.590 2.155 0.525 - 1TET H6 31 0.479 2.089 0.638 - 1TET H7 32 0.534 2.472 0.841 - 1TET H8 33 0.701 2.652 0.861 - 1TET H9 34 0.988 2.248 0.586 - 1TET H10 35 1.206 2.208 0.465 - 1TET H11 36 1.289 2.399 0.327 - 1TET H12 37 0.983 2.657 0.471 - 1TET H13 38 1.149 2.748 0.319 - 1TET H14 39 1.240 2.539 0.143 - 1TET H15 40 1.414 2.596 0.360 - 1TET H16 41 1.336 2.690 0.496 - 1TET H17 42 1.391 2.774 0.355 - 1TET H18 43 1.068 2.557 0.807 - 1TET H19 44 1.229 2.739 0.844 - 2TET C23 45 1.274 2.730 0.084 - 2TET O3 46 1.288 2.849 0.126 - 2TET C24 47 1.301 2.706 -0.057 - 2TET C25 48 1.372 2.803 -0.138 - 2TET C26 49 1.396 2.775 -0.273 - 2TET C27 50 1.356 2.656 -0.336 - 2TET C28 51 1.386 2.632 -0.481 - 2TET C29 52 1.424 2.508 -0.533 - 2TET C30 53 1.434 2.491 -0.674 - 2TET C31 54 1.425 2.596 -0.763 - 2TET O4 55 1.460 2.564 -0.890 - 2TET C32 56 1.443 2.661 -0.994 - 2TET C33 57 1.398 2.717 -0.711 - 2TET C34 58 1.376 2.738 -0.577 - 2TET C35 59 1.455 2.393 -0.454 - 2TET C36 60 1.407 2.267 -0.493 - 2TET C37 61 1.440 2.154 -0.418 - 2TET C38 62 1.522 2.166 -0.305 - 2TET C39 63 1.576 2.288 -0.270 - 2TET C40 64 1.547 2.401 -0.346 - 2TET C41 65 1.664 2.292 -0.151 - 2TET N2 66 1.699 2.424 -0.094 - 2TET C42 67 1.802 2.237 -0.181 - 2TET C43 68 1.289 2.554 -0.255 - 2TET C44 69 1.262 2.585 -0.118 - 2TET H20 70 1.413 2.892 -0.092 - 2TET H21 71 1.445 2.856 -0.326 - 2TET H22 72 1.466 2.391 -0.707 - 2TET H23 73 1.473 2.632 -1.095 - 2TET H24 74 1.496 2.755 -0.974 - 2TET H25 75 1.338 2.684 -1.008 - 2TET H26 76 1.397 2.798 -0.783 - 2TET H27 77 1.349 2.835 -0.535 - 2TET H28 78 1.341 2.257 -0.578 - 2TET H29 79 1.405 2.055 -0.445 - 2TET H30 80 1.548 2.082 -0.240 - 2TET H31 81 1.591 2.498 -0.325 - 2TET H32 82 1.617 2.235 -0.070 - 2TET H33 83 1.785 2.467 -0.129 - 2TET H34 84 1.793 2.138 -0.226 - 2TET H35 85 1.856 2.213 -0.089 - 2TET H36 86 1.862 2.306 -0.242 - 2TET H37 87 1.265 2.457 -0.298 - 2TET H38 88 1.208 2.506 -0.064 - 3TET C45 89 1.623 2.500 -0.011 - 3TET O5 90 1.512 2.449 0.021 - 3TET C46 91 1.667 2.631 0.038 - 3TET C47 92 1.772 2.700 -0.024 - 3TET C48 93 1.816 2.824 0.028 - 3TET C49 94 1.751 2.879 0.141 - 3TET C50 95 1.812 2.996 0.204 - 3TET C51 96 1.846 3.114 0.132 - 3TET C52 97 1.917 3.220 0.192 - 3TET C53 98 1.952 3.204 0.327 - 3TET O6 99 2.014 3.301 0.400 - 3TET C54 100 2.031 3.432 0.342 - 3TET C55 101 1.927 3.087 0.397 - 3TET C56 102 1.849 2.988 0.339 - 3TET C57 103 1.795 3.132 -0.005 - 3TET C58 104 1.666 3.100 -0.052 - 3TET C59 105 1.631 3.123 -0.187 - 3TET C60 106 1.731 3.171 -0.275 - 3TET C61 107 1.857 3.192 -0.223 - 3TET C62 108 1.887 3.183 -0.092 - 3TET C63 109 1.957 3.247 -0.317 - 3TET N3 110 1.898 3.375 -0.366 - 3TET C64 111 1.988 3.148 -0.435 - 3TET C65 112 1.637 2.816 0.194 - 3TET C66 113 1.597 2.695 0.141 - 3TET H39 114 1.818 2.655 -0.112 - 3TET H40 115 1.902 2.878 -0.010 - 3TET H41 116 1.935 3.307 0.131 - 3TET H42 117 2.029 3.503 0.425 - 3TET H43 118 1.945 3.460 0.278 - 3TET H44 119 2.122 3.449 0.285 - 3TET H45 120 1.950 3.067 0.502 - 3TET H46 121 1.826 2.902 0.401 - 3TET H47 122 1.598 3.057 0.021 - 3TET H48 123 1.532 3.093 -0.218 - 3TET H49 124 1.703 3.182 -0.379 - 3TET H50 125 1.989 3.211 -0.063 - 3TET H51 126 2.053 3.270 -0.270 - 3TET H52 127 1.802 3.371 -0.400 - 3TET H53 128 1.901 3.138 -0.500 - 3TET H54 129 2.012 3.050 -0.393 - 3TET H55 130 2.064 3.198 -0.495 - 3TET H56 131 1.578 2.856 0.276 - 3TET H57 132 1.506 2.649 0.179 - 4TET C67 133 1.976 3.482 -0.415 - 4TET O7 134 2.095 3.465 -0.417 - 4TET C68 135 1.908 3.602 -0.462 - 4TET C69 136 1.983 3.699 -0.527 - 4TET C70 137 1.930 3.824 -0.568 - 4TET C71 138 1.797 3.857 -0.540 - 4TET C72 139 1.744 3.983 -0.596 - 4TET C73 140 1.627 3.994 -0.674 - 4TET C74 141 1.585 4.120 -0.720 - 4TET C75 142 1.665 4.236 -0.700 - 4TET O8 143 1.624 4.348 -0.758 - 4TET C76 144 1.678 4.475 -0.715 - 4TET C77 145 1.786 4.225 -0.625 - 4TET C78 146 1.823 4.103 -0.576 - 4TET C79 147 1.534 3.885 -0.691 - 4TET C80 148 1.398 3.900 -0.661 - 4TET C81 149 1.307 3.801 -0.679 - 4TET C82 150 1.350 3.677 -0.737 - 4TET C83 151 1.489 3.658 -0.776 - 4TET C84 152 1.577 3.763 -0.753 - 4TET C85 153 1.537 3.523 -0.828 - 4TET N4 154 1.616 3.460 -0.724 - 4TET C86 155 1.621 3.529 -0.955 - 4TET C87 156 1.725 3.761 -0.472 - 4TET C88 157 1.774 3.634 -0.436 - 4TET H58 158 2.088 3.685 -0.545 - 4TET H59 159 1.989 3.899 -0.620 - 4TET H60 160 1.497 4.133 -0.783 - 4TET H61 161 1.764 4.524 -0.763 - 4TET H62 162 1.715 4.468 -0.612 - 4TET H63 163 1.595 4.544 -0.705 - 4TET H64 164 1.853 4.306 -0.601 - 4TET H65 165 1.905 4.095 -0.506 - 4TET H66 166 1.373 3.999 -0.623 - 4TET H67 167 1.202 3.812 -0.657 - 4TET H68 168 1.285 3.590 -0.744 - 4TET H69 169 1.675 3.746 -0.796 - 4TET H70 170 1.450 3.468 -0.863 - 4TET H71 171 1.696 3.515 -0.692 - 4TET H72 172 1.725 3.551 -0.931 - 4TET H73 173 1.585 3.597 -1.033 - 4TET H74 174 1.622 3.430 -1.004 - 4TET H75 175 1.620 3.783 -0.457 - 4TET H76 176 1.709 3.569 -0.378 - 5CAP C89 177 1.389 3.096 0.870 - 5CAP O9 178 1.310 2.986 0.837 - 5CAP H77 179 1.457 3.067 0.950 - 5CAP H78 180 1.335 3.182 0.911 - 5CAP H79 181 1.447 3.129 0.784 - 6CAP C90 182 1.347 3.424 -0.385 - 6CAP C91 183 1.345 3.326 -0.500 - 6CAP C92 184 1.198 3.293 -0.550 - 6CAP C93 185 1.397 3.189 -0.451 - 6CAP O10 186 1.418 3.370 -0.614 - 6CAP C94 187 1.555 3.400 -0.610 - 6CAP O11 188 1.632 3.382 -0.517 - 6CAP H80 189 1.432 3.417 -0.316 - 6CAP H81 190 1.267 3.415 -0.311 - 6CAP H82 191 1.340 3.524 -0.429 - 6CAP H83 192 1.143 3.384 -0.577 - 6CAP H84 193 1.143 3.241 -0.473 - 6CAP H85 194 1.204 3.236 -0.643 - 6CAP H86 195 1.497 3.194 -0.407 - 6CAP H87 196 1.329 3.141 -0.381 - 6CAP H88 197 1.400 3.122 -0.537 - 4.30843 4.30843 4.30843 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 73400.0 - 197 - 1TET C1 1 1.512 2.264 1.521 - 1TET O1 2 1.628 2.234 1.555 - 1TET C2 3 1.468 2.248 1.388 - 1TET C3 4 1.364 2.325 1.325 - 1TET C4 5 1.321 2.299 1.192 - 1TET C5 6 1.389 2.206 1.119 - 1TET C6 7 1.354 2.191 0.978 - 1TET C7 8 1.385 2.290 0.880 - 1TET C8 9 1.351 2.257 0.749 - 1TET C9 10 1.302 2.136 0.712 - 1TET O2 11 1.275 2.122 0.577 - 1TET C10 12 1.269 1.987 0.520 - 1TET C11 13 1.276 2.035 0.812 - 1TET C12 14 1.296 2.068 0.943 - 1TET C13 15 1.427 2.425 0.911 - 1TET C14 16 1.543 2.448 0.984 - 1TET C15 17 1.574 2.575 1.021 - 1TET C16 18 1.502 2.687 0.981 - 1TET C17 19 1.388 2.670 0.902 - 1TET C18 20 1.355 2.534 0.859 - 1TET C19 21 1.302 2.783 0.861 - 1TET N1 22 1.375 2.894 0.797 - 1TET C20 23 1.234 2.854 0.971 - 1TET C21 24 1.492 2.128 1.179 - 1TET C22 25 1.534 2.150 1.310 - 1TET H1 26 1.311 2.400 1.382 - 1TET H2 27 1.242 2.351 1.141 - 1TET H3 28 1.361 2.338 0.677 - 1TET H4 29 1.270 1.995 0.410 - 1TET H5 30 1.177 1.940 0.557 - 1TET H6 31 1.364 1.940 0.547 - 1TET H7 32 1.231 1.940 0.789 - 1TET H8 33 1.267 2.003 1.025 - 1TET H9 34 1.596 2.358 1.012 - 1TET H10 35 1.651 2.588 1.095 - 1TET H11 36 1.527 2.788 1.010 - 1TET H12 37 1.272 2.513 0.793 - 1TET H13 38 1.226 2.753 0.787 - 1TET H14 39 1.451 2.941 0.845 - 1TET H15 40 1.310 2.885 1.043 - 1TET H16 41 1.156 2.792 1.017 - 1TET H17 42 1.196 2.946 0.926 - 1TET H18 43 1.540 2.044 1.128 - 1TET H19 44 1.622 2.097 1.346 - 2TET C23 45 1.366 2.927 0.665 - 2TET O3 46 1.284 2.871 0.599 - 2TET C24 47 1.472 3.013 0.604 - 2TET C25 48 1.504 3.006 0.468 - 2TET C26 49 1.601 3.087 0.408 - 2TET C27 50 1.666 3.184 0.488 - 2TET C28 51 1.763 3.280 0.420 - 2TET C29 52 1.750 3.327 0.282 - 2TET C30 53 1.854 3.408 0.231 - 2TET C31 54 1.975 3.435 0.296 - 2TET O4 55 2.071 3.502 0.223 - 2TET C32 56 2.194 3.540 0.289 - 2TET C33 57 1.990 3.383 0.425 - 2TET C34 58 1.886 3.307 0.488 - 2TET C35 59 1.642 3.304 0.192 - 2TET C36 60 1.516 3.328 0.244 - 2TET C37 61 1.397 3.308 0.166 - 2TET C38 62 1.405 3.259 0.043 - 2TET C39 63 1.529 3.231 -0.015 - 2TET C40 64 1.647 3.259 0.059 - 2TET C41 65 1.537 3.158 -0.148 - 2TET N2 66 1.444 3.223 -0.239 - 2TET C42 67 1.506 3.007 -0.124 - 2TET C43 68 1.635 3.196 0.620 - 2TET C44 69 1.536 3.112 0.681 - 2TET H20 70 1.462 2.924 0.408 - 2TET H21 71 1.634 3.054 0.309 - 2TET H22 72 1.851 3.452 0.132 - 2TET H23 73 2.165 3.584 0.385 - 2TET H24 74 2.247 3.610 0.224 - 2TET H25 75 2.258 3.452 0.303 - 2TET H26 76 2.082 3.383 0.480 - 2TET H27 77 1.900 3.259 0.585 - 2TET H28 78 1.500 3.364 0.345 - 2TET H29 79 1.302 3.328 0.215 - 2TET H30 80 1.312 3.252 -0.011 - 2TET H31 81 1.744 3.244 0.013 - 2TET H32 82 1.640 3.165 -0.185 - 2TET H33 83 1.355 3.180 -0.262 - 2TET H34 84 1.514 2.957 -0.221 - 2TET H35 85 1.405 2.990 -0.085 - 2TET H36 86 1.581 2.957 -0.061 - 2TET H37 87 1.683 3.267 0.688 - 2TET H38 88 1.519 3.124 0.787 - 3TET C45 89 1.474 3.329 -0.321 - 3TET O5 90 1.592 3.371 -0.326 - 3TET C46 91 1.376 3.375 -0.415 - 3TET C47 92 1.237 3.363 -0.390 - 3TET C48 93 1.148 3.414 -0.491 - 3TET C49 94 1.188 3.474 -0.608 - 3TET C50 95 1.094 3.528 -0.703 - 3TET C51 96 0.977 3.451 -0.748 - 3TET C52 97 0.893 3.500 -0.842 - 3TET C53 98 0.913 3.632 -0.896 - 3TET O6 99 0.824 3.660 -0.999 - 3TET C54 100 0.839 3.789 -1.060 - 3TET C55 101 1.029 3.708 -0.857 - 3TET C56 102 1.120 3.656 -0.754 - 3TET C57 103 0.951 3.314 -0.708 - 3TET C58 104 0.837 3.283 -0.631 - 3TET C59 105 0.803 3.149 -0.608 - 3TET C60 106 0.890 3.052 -0.650 - 3TET C61 107 1.004 3.079 -0.721 - 3TET C62 108 1.035 3.211 -0.748 - 3TET C63 109 1.098 2.969 -0.771 - 3TET N3 110 1.235 3.021 -0.766 - 3TET C64 111 1.062 2.918 -0.905 - 3TET C65 112 1.321 3.485 -0.623 - 3TET C66 113 1.418 3.442 -0.534 - 3TET H39 114 1.208 3.325 -0.294 - 3TET H40 115 1.042 3.404 -0.470 - 3TET H41 116 0.808 3.442 -0.876 - 3TET H42 117 0.940 3.804 -1.100 - 3TET H43 118 0.809 3.876 -1.001 - 3TET H44 119 0.766 3.788 -1.141 - 3TET H45 120 1.051 3.802 -0.903 - 3TET H46 121 1.207 3.714 -0.722 - 3TET H47 122 0.777 3.367 -0.601 - 3TET H48 123 0.714 3.122 -0.550 - 3TET H49 124 0.864 2.953 -0.612 - 3TET H50 125 1.125 3.245 -0.801 - 3TET H51 126 1.086 2.877 -0.712 - 3TET H52 127 1.293 3.022 -0.849 - 3TET H53 128 1.127 2.837 -0.934 - 3TET H54 129 1.062 3.002 -0.976 - 3TET H55 130 0.959 2.880 -0.909 - 3TET H56 131 1.360 3.529 -0.714 - 3TET H57 132 1.523 3.451 -0.559 - 4TET C67 133 1.314 3.037 -0.655 - 4TET O7 134 1.267 3.008 -0.541 - 4TET C68 135 1.447 3.097 -0.663 - 4TET C69 136 1.540 3.076 -0.557 - 4TET C70 137 1.664 3.130 -0.557 - 4TET C71 138 1.702 3.208 -0.670 - 4TET C72 139 1.833 3.276 -0.663 - 4TET C73 140 1.924 3.290 -0.776 - 4TET C74 141 2.041 3.362 -0.760 - 4TET C75 142 2.073 3.426 -0.638 - 4TET O8 143 2.188 3.505 -0.646 - 4TET C76 144 2.224 3.585 -0.537 - 4TET C77 145 1.987 3.417 -0.535 - 4TET C78 146 1.870 3.342 -0.547 - 4TET C79 147 1.885 3.245 -0.909 - 4TET C80 148 1.881 3.338 -1.011 - 4TET C81 149 1.845 3.300 -1.134 - 4TET C82 150 1.808 3.167 -1.157 - 4TET C83 151 1.814 3.070 -1.054 - 4TET C84 152 1.855 3.109 -0.927 - 4TET C85 153 1.759 2.930 -1.077 - 4TET N4 154 1.633 2.927 -0.999 - 4TET C86 155 1.846 2.806 -1.036 - 4TET C87 156 1.617 3.229 -0.778 - 4TET C88 157 1.483 3.175 -0.771 - 4TET H58 158 1.510 3.021 -0.469 - 4TET H59 159 1.735 3.121 -0.476 - 4TET H60 160 2.106 3.382 -0.845 - 4TET H61 161 2.143 3.646 -0.496 - 4TET H62 162 2.307 3.652 -0.562 - 4TET H63 163 2.260 3.519 -0.457 - 4TET H64 164 1.996 3.482 -0.449 - 4TET H65 165 1.799 3.339 -0.465 - 4TET H66 166 1.908 3.441 -0.995 - 4TET H67 167 1.849 3.370 -1.218 - 4TET H68 168 1.794 3.135 -1.260 - 4TET H69 169 1.849 3.042 -0.843 - 4TET H70 170 1.736 2.927 -1.184 - 4TET H71 171 1.635 2.926 -0.897 - 4TET H72 172 1.893 2.821 -0.937 - 4TET H73 173 1.936 2.794 -1.099 - 4TET H74 174 1.793 2.711 -1.032 - 4TET H75 175 1.642 3.300 -0.856 - 4TET H76 176 1.409 3.207 -0.845 - 5CAP C89 177 1.430 2.275 1.738 - 5CAP O9 178 1.417 2.323 1.600 - 5CAP H77 179 1.511 2.322 1.793 - 5CAP H78 180 1.438 2.167 1.737 - 5CAP H79 181 1.335 2.293 1.788 - 6CAP C90 182 1.395 3.202 -1.164 - 6CAP C91 183 1.395 3.070 -1.234 - 6CAP C92 184 1.420 3.091 -1.384 - 6CAP C93 185 1.257 2.999 -1.236 - 6CAP O10 186 1.501 2.987 -1.189 - 6CAP C94 187 1.517 2.962 -1.057 - 6CAP O11 188 1.430 2.968 -0.974 - 6CAP H80 189 1.325 3.210 -1.081 - 6CAP H81 190 1.368 3.279 -1.237 - 6CAP H82 191 1.501 3.210 -1.131 - 6CAP H83 192 1.521 3.128 -1.401 - 6CAP H84 193 1.345 3.158 -1.428 - 6CAP H85 194 1.403 2.993 -1.430 - 6CAP H86 195 1.258 2.905 -1.292 - 6CAP H87 196 1.234 2.968 -1.134 - 6CAP H88 197 1.183 3.068 -1.279 - 4.32752 4.32752 4.32752 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 73600.0 - 197 - 1TET C1 1 1.245 2.006 1.266 - 1TET O1 2 1.315 1.910 1.299 - 1TET C2 3 1.280 2.063 1.134 - 1TET C3 4 1.190 2.151 1.074 - 1TET C4 5 1.218 2.208 0.950 - 1TET C5 6 1.334 2.178 0.878 - 1TET C6 7 1.355 2.229 0.750 - 1TET C7 8 1.380 2.362 0.727 - 1TET C8 9 1.393 2.407 0.593 - 1TET C9 10 1.377 2.316 0.491 - 1TET O2 11 1.377 2.369 0.367 - 1TET C10 12 1.328 2.296 0.257 - 1TET C11 13 1.339 2.177 0.516 - 1TET C12 14 1.337 2.134 0.646 - 1TET C13 15 1.399 2.466 0.832 - 1TET C14 16 1.485 2.453 0.940 - 1TET C15 17 1.522 2.560 1.027 - 1TET C16 18 1.450 2.677 1.013 - 1TET C17 19 1.359 2.698 0.909 - 1TET C18 20 1.336 2.591 0.823 - 1TET C19 21 1.302 2.840 0.879 - 1TET N1 22 1.412 2.913 0.812 - 1TET C20 23 1.261 2.919 1.006 - 1TET C21 24 1.433 2.097 0.939 - 1TET C22 25 1.404 2.040 1.065 - 1TET H1 26 1.100 2.183 1.125 - 1TET H2 27 1.142 2.273 0.906 - 1TET H3 28 1.404 2.512 0.566 - 1TET H4 29 1.229 2.255 0.277 - 1TET H5 30 1.386 2.210 0.222 - 1TET H6 31 1.324 2.367 0.173 - 1TET H7 32 1.319 2.108 0.434 - 1TET H8 33 1.315 2.030 0.670 - 1TET H9 34 1.540 2.360 0.952 - 1TET H10 35 1.586 2.548 1.113 - 1TET H11 36 1.481 2.759 1.078 - 1TET H12 37 1.259 2.595 0.746 - 1TET H13 38 1.219 2.837 0.808 - 1TET H14 39 1.478 2.961 0.874 - 1TET H15 40 1.343 2.941 1.075 - 1TET H16 41 1.186 2.859 1.059 - 1TET H17 42 1.220 3.014 0.973 - 1TET H18 43 1.522 2.092 0.878 - 1TET H19 44 1.488 1.983 1.101 - 2TET C23 45 1.432 2.931 0.676 - 2TET O3 46 1.366 2.865 0.598 - 2TET C24 47 1.541 3.010 0.618 - 2TET C25 48 1.582 2.999 0.483 - 2TET C26 49 1.680 3.078 0.425 - 2TET C27 50 1.750 3.170 0.505 - 2TET C28 51 1.862 3.258 0.464 - 2TET C29 52 1.853 3.331 0.344 - 2TET C30 53 1.965 3.409 0.310 - 2TET C31 54 2.079 3.423 0.381 - 2TET O4 55 2.176 3.500 0.323 - 2TET C32 56 2.301 3.506 0.392 - 2TET C33 57 2.079 3.359 0.506 - 2TET C34 58 1.972 3.282 0.548 - 2TET C35 59 1.728 3.338 0.263 - 2TET C36 60 1.603 3.377 0.325 - 2TET C37 61 1.491 3.383 0.238 - 2TET C38 62 1.501 3.349 0.103 - 2TET C39 63 1.633 3.310 0.047 - 2TET C40 64 1.746 3.312 0.127 - 2TET C41 65 1.635 3.262 -0.100 - 2TET N2 66 1.537 3.323 -0.181 - 2TET C42 67 1.593 3.119 -0.081 - 2TET C43 68 1.717 3.178 0.641 - 2TET C44 69 1.616 3.101 0.700 - 2TET H20 70 1.531 2.930 0.417 - 2TET H21 71 1.712 3.071 0.321 - 2TET H22 72 1.951 3.473 0.223 - 2TET H23 73 2.338 3.404 0.409 - 2TET H24 74 2.286 3.548 0.492 - 2TET H25 75 2.375 3.562 0.334 - 2TET H26 76 2.166 3.365 0.570 - 2TET H27 77 1.979 3.227 0.641 - 2TET H28 78 1.600 3.418 0.425 - 2TET H29 79 1.398 3.420 0.279 - 2TET H30 80 1.418 3.343 0.034 - 2TET H31 81 1.841 3.278 0.087 - 2TET H32 82 1.733 3.270 -0.146 - 2TET H33 83 1.452 3.268 -0.198 - 2TET H34 84 1.494 3.105 -0.035 - 2TET H35 85 1.668 3.075 -0.016 - 2TET H36 86 1.596 3.086 -0.185 - 2TET H37 87 1.764 3.253 0.705 - 2TET H38 88 1.590 3.120 0.804 - 3TET C45 89 1.564 3.416 -0.275 - 3TET O5 90 1.681 3.453 -0.296 - 3TET C46 91 1.452 3.457 -0.362 - 3TET C47 92 1.321 3.475 -0.312 - 3TET C48 93 1.220 3.533 -0.391 - 3TET C49 94 1.247 3.563 -0.522 - 3TET C50 95 1.136 3.619 -0.606 - 3TET C51 96 1.015 3.551 -0.628 - 3TET C52 97 0.918 3.621 -0.715 - 3TET C53 98 0.949 3.739 -0.783 - 3TET O6 99 0.870 3.804 -0.877 - 3TET C54 100 0.745 3.742 -0.922 - 3TET C55 101 1.067 3.803 -0.763 - 3TET C56 102 1.156 3.743 -0.671 - 3TET C57 103 0.977 3.419 -0.577 - 3TET C58 104 0.858 3.402 -0.502 - 3TET C59 105 0.826 3.282 -0.437 - 3TET C60 106 0.917 3.173 -0.441 - 3TET C61 107 1.035 3.181 -0.522 - 3TET C62 108 1.060 3.303 -0.587 - 3TET C63 109 1.130 3.071 -0.524 - 3TET N3 110 1.260 3.105 -0.589 - 3TET C64 111 1.075 2.956 -0.606 - 3TET C65 112 1.378 3.549 -0.572 - 3TET C66 113 1.483 3.509 -0.491 - 3TET H39 114 1.294 3.453 -0.209 - 3TET H40 115 1.120 3.544 -0.349 - 3TET H41 116 0.827 3.570 -0.745 - 3TET H42 117 0.696 3.803 -0.998 - 3TET H43 118 0.683 3.725 -0.833 - 3TET H44 119 0.760 3.647 -0.971 - 3TET H45 120 1.100 3.899 -0.801 - 3TET H46 121 1.245 3.803 -0.658 - 3TET H47 122 0.792 3.487 -0.489 - 3TET H48 123 0.733 3.277 -0.379 - 3TET H49 124 0.892 3.083 -0.386 - 3TET H50 125 1.155 3.328 -0.635 - 3TET H51 126 1.146 3.045 -0.420 - 3TET H52 127 1.264 3.123 -0.690 - 3TET H53 128 0.988 2.910 -0.560 - 3TET H54 129 1.144 2.874 -0.626 - 3TET H55 130 1.046 2.994 -0.705 - 3TET H56 131 1.396 3.571 -0.677 - 3TET H57 132 1.581 3.512 -0.538 - 4TET C67 133 1.380 3.121 -0.520 - 4TET O7 134 1.381 3.099 -0.398 - 4TET C68 135 1.501 3.161 -0.584 - 4TET C69 136 1.626 3.154 -0.514 - 4TET C70 137 1.748 3.185 -0.579 - 4TET C71 138 1.752 3.227 -0.712 - 4TET C72 139 1.876 3.261 -0.781 - 4TET C73 140 1.916 3.218 -0.911 - 4TET C74 141 2.038 3.266 -0.969 - 4TET C75 142 2.115 3.364 -0.907 - 4TET O8 143 2.226 3.417 -0.961 - 4TET C76 144 2.210 3.448 -1.101 - 4TET C77 145 2.069 3.406 -0.781 - 4TET C78 146 1.957 3.361 -0.721 - 4TET C79 147 1.845 3.120 -0.985 - 4TET C80 148 1.827 3.127 -1.123 - 4TET C81 149 1.741 3.039 -1.197 - 4TET C82 150 1.683 2.929 -1.127 - 4TET C83 151 1.713 2.910 -0.993 - 4TET C84 152 1.792 3.004 -0.925 - 4TET C85 153 1.643 2.796 -0.915 - 4TET N4 154 1.525 2.844 -0.845 - 4TET C86 155 1.739 2.723 -0.821 - 4TET C87 156 1.632 3.227 -0.784 - 4TET C88 157 1.510 3.190 -0.722 - 4TET H58 158 1.632 3.131 -0.408 - 4TET H59 159 1.841 3.185 -0.524 - 4TET H60 160 2.076 3.229 -1.064 - 4TET H61 161 2.261 3.544 -1.117 - 4TET H62 162 2.107 3.452 -1.137 - 4TET H63 163 2.260 3.368 -1.157 - 4TET H64 164 2.122 3.490 -0.736 - 4TET H65 165 1.925 3.397 -0.625 - 4TET H66 166 1.874 3.209 -1.174 - 4TET H67 167 1.731 3.055 -1.303 - 4TET H68 168 1.620 2.854 -1.176 - 4TET H69 169 1.811 2.983 -0.820 - 4TET H70 170 1.616 2.714 -0.982 - 4TET H71 171 1.546 2.878 -0.751 - 4TET H72 172 1.760 2.769 -0.724 - 4TET H73 173 1.835 2.717 -0.875 - 4TET H74 174 1.704 2.622 -0.803 - 4TET H75 175 1.629 3.249 -0.890 - 4TET H76 176 1.422 3.194 -0.785 - 5CAP C89 177 1.107 1.995 1.459 - 5CAP O9 178 1.136 2.053 1.331 - 5CAP H77 179 1.005 2.006 1.497 - 5CAP H78 180 1.182 2.023 1.533 - 5CAP H79 181 1.122 1.887 1.451 - 6CAP C90 182 1.260 3.115 -1.057 - 6CAP C91 183 1.293 2.975 -1.108 - 6CAP C92 184 1.338 2.964 -1.255 - 6CAP C93 185 1.162 2.892 -1.093 - 6CAP O10 186 1.398 2.907 -1.037 - 6CAP C94 187 1.411 2.902 -0.906 - 6CAP O11 188 1.337 2.950 -0.822 - 6CAP H80 189 1.348 3.166 -1.019 - 6CAP H81 190 1.200 3.105 -0.966 - 6CAP H82 191 1.212 3.182 -1.128 - 6CAP H83 192 1.428 3.025 -1.272 - 6CAP H84 193 1.262 3.006 -1.320 - 6CAP H85 194 1.352 2.858 -1.276 - 6CAP H86 195 1.181 2.790 -1.127 - 6CAP H87 196 1.133 2.887 -0.988 - 6CAP H88 197 1.082 2.931 -1.155 - 4.33265 4.33265 4.33265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 73800.0 - 197 - 1TET C1 1 1.013 3.060 0.733 - 1TET O1 2 1.001 3.131 0.634 - 1TET C2 3 0.972 2.921 0.719 - 1TET C3 4 0.863 2.884 0.638 - 1TET C4 5 0.824 2.753 0.622 - 1TET C5 6 0.897 2.650 0.684 - 1TET C6 7 0.862 2.515 0.664 - 1TET C7 8 0.958 2.420 0.629 - 1TET C8 9 0.910 2.286 0.607 - 1TET C9 10 0.781 2.244 0.633 - 1TET O2 11 0.745 2.115 0.607 - 1TET C10 12 0.612 2.069 0.629 - 1TET C11 13 0.689 2.344 0.670 - 1TET C12 14 0.730 2.475 0.681 - 1TET C13 15 1.097 2.450 0.591 - 1TET C14 16 1.198 2.365 0.628 - 1TET C15 17 1.327 2.394 0.592 - 1TET C16 18 1.354 2.503 0.512 - 1TET C17 19 1.252 2.582 0.458 - 1TET C18 20 1.125 2.554 0.504 - 1TET C19 21 1.284 2.702 0.372 - 1TET N1 22 1.349 2.656 0.253 - 1TET C20 23 1.377 2.799 0.450 - 1TET C21 24 1.005 2.686 0.771 - 1TET C22 25 1.032 2.818 0.791 - 1TET H1 26 0.800 2.962 0.596 - 1TET H2 27 0.738 2.732 0.560 - 1TET H3 28 0.986 2.217 0.571 - 1TET H4 29 0.567 2.102 0.723 - 1TET H5 30 0.614 1.960 0.635 - 1TET H6 31 0.547 2.095 0.543 - 1TET H7 32 0.583 2.330 0.686 - 1TET H8 33 0.653 2.547 0.706 - 1TET H9 34 1.179 2.278 0.689 - 1TET H10 35 1.411 2.335 0.630 - 1TET H11 36 1.456 2.529 0.486 - 1TET H12 37 1.038 2.611 0.469 - 1TET H13 38 1.189 2.754 0.354 - 1TET H14 39 1.367 2.556 0.241 - 1TET H15 40 1.459 2.746 0.499 - 1TET H16 41 1.315 2.851 0.523 - 1TET H17 42 1.414 2.880 0.385 - 1TET H18 43 1.063 2.611 0.822 - 1TET H19 44 1.111 2.841 0.862 - 2TET C23 45 1.363 2.729 0.135 - 2TET O3 46 1.318 2.844 0.127 - 2TET C24 47 1.420 2.672 0.010 - 2TET C25 48 1.492 2.746 -0.082 - 2TET C26 49 1.549 2.690 -0.196 - 2TET C27 50 1.524 2.558 -0.230 - 2TET C28 51 1.571 2.502 -0.356 - 2TET C29 52 1.636 2.377 -0.371 - 2TET C30 53 1.668 2.338 -0.500 - 2TET C31 54 1.653 2.417 -0.613 - 2TET O4 55 1.701 2.366 -0.732 - 2TET C32 56 1.639 2.403 -0.858 - 2TET C33 57 1.588 2.538 -0.601 - 2TET C34 58 1.550 2.583 -0.475 - 2TET C35 59 1.673 2.296 -0.252 - 2TET C36 60 1.639 2.160 -0.254 - 2TET C37 61 1.658 2.087 -0.135 - 2TET C38 62 1.722 2.142 -0.023 - 2TET C39 63 1.765 2.273 -0.022 - 2TET C40 64 1.738 2.349 -0.139 - 2TET C41 65 1.820 2.334 0.111 - 2TET N2 66 1.826 2.479 0.100 - 2TET C42 67 1.964 2.290 0.127 - 2TET C43 68 1.452 2.481 -0.136 - 2TET C44 69 1.406 2.535 -0.014 - 2TET H20 70 1.528 2.843 -0.050 - 2TET H21 71 1.607 2.757 -0.259 - 2TET H22 72 1.707 2.239 -0.519 - 2TET H23 73 1.531 2.418 -0.841 - 2TET H24 74 1.654 2.317 -0.924 - 2TET H25 75 1.677 2.491 -0.910 - 2TET H26 76 1.564 2.601 -0.685 - 2TET H27 77 1.505 2.681 -0.459 - 2TET H28 78 1.584 2.122 -0.341 - 2TET H29 79 1.626 1.984 -0.135 - 2TET H30 80 1.739 2.088 0.069 - 2TET H31 81 1.762 2.455 -0.140 - 2TET H32 82 1.761 2.296 0.195 - 2TET H33 83 1.914 2.520 0.070 - 2TET H34 84 1.972 2.181 0.138 - 2TET H35 85 2.010 2.348 0.206 - 2TET H36 86 2.010 2.310 0.029 - 2TET H37 87 1.434 2.376 -0.155 - 2TET H38 88 1.355 2.472 0.058 - 3TET C45 89 1.731 2.566 0.144 - 3TET O5 90 1.629 2.516 0.201 - 3TET C46 91 1.752 2.711 0.126 - 3TET C47 92 1.831 2.754 0.019 - 3TET C48 93 1.861 2.892 0.000 - 3TET C49 94 1.815 2.990 0.087 - 3TET C50 95 1.852 3.135 0.073 - 3TET C51 96 1.843 3.208 -0.046 - 3TET C52 97 1.898 3.335 -0.054 - 3TET C53 98 1.943 3.403 0.061 - 3TET O6 99 1.998 3.533 0.047 - 3TET C54 100 1.965 3.618 0.161 - 3TET C55 101 1.947 3.332 0.182 - 3TET C56 102 1.905 3.199 0.186 - 3TET C57 103 1.752 3.165 -0.158 - 3TET C58 104 1.625 3.113 -0.124 - 3TET C59 105 1.542 3.081 -0.232 - 3TET C60 106 1.581 3.083 -0.365 - 3TET C61 107 1.711 3.131 -0.393 - 3TET C62 108 1.794 3.165 -0.288 - 3TET C63 109 1.768 3.156 -0.528 - 3TET N3 110 1.744 3.299 -0.550 - 3TET C64 111 1.704 3.066 -0.635 - 3TET C65 112 1.731 2.952 0.189 - 3TET C66 113 1.693 2.812 0.206 - 3TET H39 114 1.868 2.678 -0.048 - 3TET H40 115 1.918 2.931 -0.083 - 3TET H41 116 1.893 3.396 -0.143 - 3TET H42 117 1.973 3.719 0.120 - 3TET H43 118 2.032 3.603 0.246 - 3TET H44 119 1.863 3.603 0.195 - 3TET H45 120 1.977 3.370 0.278 - 3TET H46 121 1.920 3.142 0.278 - 3TET H47 122 1.592 3.111 -0.022 - 3TET H48 123 1.445 3.039 -0.206 - 3TET H49 124 1.505 3.055 -0.437 - 3TET H50 125 1.893 3.197 -0.313 - 3TET H51 126 1.876 3.143 -0.526 - 3TET H52 127 1.647 3.332 -0.561 - 3TET H53 128 1.602 3.096 -0.655 - 3TET H54 129 1.719 2.963 -0.602 - 3TET H55 130 1.755 3.081 -0.730 - 3TET H56 131 1.683 3.023 0.255 - 3TET H57 132 1.621 2.791 0.284 - 4TET C67 133 1.840 3.390 -0.593 - 4TET O7 134 1.957 3.355 -0.612 - 4TET C68 135 1.809 3.532 -0.594 - 4TET C69 136 1.879 3.619 -0.671 - 4TET C70 137 1.853 3.759 -0.677 - 4TET C71 138 1.750 3.809 -0.600 - 4TET C72 139 1.720 3.952 -0.615 - 4TET C73 140 1.589 4.009 -0.617 - 4TET C74 141 1.572 4.143 -0.620 - 4TET C75 142 1.680 4.230 -0.637 - 4TET O8 143 1.646 4.363 -0.653 - 4TET C76 144 1.743 4.464 -0.630 - 4TET C77 145 1.808 4.181 -0.631 - 4TET C78 146 1.826 4.045 -0.619 - 4TET C79 147 1.468 3.927 -0.622 - 4TET C80 148 1.362 3.945 -0.535 - 4TET C81 149 1.249 3.870 -0.545 - 4TET C82 150 1.236 3.771 -0.650 - 4TET C83 151 1.341 3.754 -0.739 - 4TET C84 152 1.454 3.834 -0.723 - 4TET C85 153 1.323 3.644 -0.841 - 4TET N4 154 1.410 3.531 -0.810 - 4TET C86 155 1.360 3.702 -0.979 - 4TET C87 156 1.674 3.725 -0.526 - 4TET C88 157 1.701 3.590 -0.521 - 4TET H58 158 1.964 3.583 -0.728 - 4TET H59 159 1.901 3.822 -0.751 - 4TET H60 160 1.474 4.187 -0.635 - 4TET H61 161 1.805 4.452 -0.543 - 4TET H62 162 1.684 4.552 -0.604 - 4TET H63 163 1.799 4.486 -0.721 - 4TET H64 164 1.896 4.244 -0.642 - 4TET H65 165 1.927 4.006 -0.628 - 4TET H66 166 1.364 4.021 -0.457 - 4TET H67 167 1.166 3.883 -0.477 - 4TET H68 168 1.145 3.713 -0.655 - 4TET H69 169 1.537 3.825 -0.792 - 4TET H70 170 1.218 3.616 -0.837 - 4TET H71 171 1.510 3.548 -0.819 - 4TET H72 172 1.345 3.632 -1.063 - 4TET H73 173 1.465 3.731 -0.971 - 4TET H74 174 1.297 3.787 -1.006 - 4TET H75 175 1.590 3.767 -0.472 - 4TET H76 176 1.635 3.523 -0.465 - 5CAP C89 177 1.098 3.229 0.865 - 5CAP O9 178 1.067 3.092 0.854 - 5CAP H77 179 1.016 3.300 0.848 - 5CAP H78 180 1.178 3.254 0.795 - 5CAP H79 181 1.140 3.253 0.964 - 6CAP C90 182 1.235 3.263 -0.502 - 6CAP C91 183 1.187 3.300 -0.646 - 6CAP C92 184 1.036 3.326 -0.638 - 6CAP C93 185 1.223 3.192 -0.746 - 6CAP O10 186 1.244 3.424 -0.694 - 6CAP C94 187 1.374 3.435 -0.720 - 6CAP O11 188 1.467 3.370 -0.670 - 6CAP H80 189 1.176 3.173 -0.479 - 6CAP H81 190 1.214 3.333 -0.420 - 6CAP H82 191 1.343 3.248 -0.504 - 6CAP H83 192 1.000 3.360 -0.735 - 6CAP H84 193 1.014 3.406 -0.567 - 6CAP H85 194 0.982 3.234 -0.610 - 6CAP H86 195 1.173 3.100 -0.715 - 6CAP H87 196 1.184 3.225 -0.843 - 6CAP H88 197 1.332 3.180 -0.752 - 4.32038 4.32038 4.32038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74000.0 - 197 - 1TET C1 1 0.807 2.993 0.412 - 1TET O1 2 0.717 3.008 0.328 - 1TET C2 3 0.822 2.849 0.466 - 1TET C3 4 0.745 2.750 0.418 - 1TET C4 5 0.751 2.619 0.478 - 1TET C5 6 0.842 2.592 0.579 - 1TET C6 7 0.861 2.456 0.623 - 1TET C7 8 0.994 2.400 0.636 - 1TET C8 9 1.005 2.280 0.711 - 1TET C9 10 0.890 2.215 0.765 - 1TET O2 11 0.915 2.096 0.826 - 1TET C10 12 0.834 2.064 0.944 - 1TET C11 13 0.761 2.272 0.747 - 1TET C12 14 0.750 2.395 0.681 - 1TET C13 15 1.114 2.463 0.575 - 1TET C14 16 1.229 2.487 0.646 - 1TET C15 17 1.338 2.559 0.592 - 1TET C16 18 1.339 2.598 0.460 - 1TET C17 19 1.222 2.569 0.379 - 1TET C18 20 1.111 2.506 0.443 - 1TET C19 21 1.214 2.619 0.236 - 1TET N1 22 1.342 2.596 0.163 - 1TET C20 23 1.195 2.775 0.234 - 1TET C21 24 0.915 2.698 0.627 - 1TET C22 25 0.905 2.822 0.573 - 1TET H1 26 0.667 2.760 0.343 - 1TET H2 27 0.680 2.545 0.441 - 1TET H3 28 1.101 2.231 0.726 - 1TET H4 29 0.741 2.010 0.925 - 1TET H5 30 0.810 2.154 1.001 - 1TET H6 31 0.891 2.004 1.015 - 1TET H7 32 0.674 2.224 0.790 - 1TET H8 33 0.655 2.446 0.664 - 1TET H9 34 1.237 2.454 0.749 - 1TET H10 35 1.423 2.583 0.655 - 1TET H11 36 1.427 2.650 0.425 - 1TET H12 37 1.022 2.483 0.386 - 1TET H13 38 1.131 2.572 0.182 - 1TET H14 39 1.429 2.590 0.216 - 1TET H15 40 1.271 2.826 0.294 - 1TET H16 41 1.098 2.799 0.279 - 1TET H17 42 1.193 2.806 0.129 - 1TET H18 43 0.981 2.670 0.710 - 1TET H19 44 0.975 2.899 0.603 - 2TET C23 45 1.361 2.579 0.026 - 2TET O3 46 1.261 2.601 -0.051 - 2TET C24 47 1.489 2.542 -0.037 - 2TET C25 48 1.551 2.606 -0.142 - 2TET C26 49 1.663 2.554 -0.207 - 2TET C27 50 1.714 2.429 -0.170 - 2TET C28 51 1.838 2.378 -0.232 - 2TET C29 52 1.949 2.324 -0.161 - 2TET C30 53 2.060 2.272 -0.227 - 2TET C31 54 2.068 2.273 -0.369 - 2TET O4 55 2.183 2.221 -0.415 - 2TET C32 56 2.188 2.209 -0.560 - 2TET C33 57 1.961 2.333 -0.443 - 2TET C34 58 1.848 2.380 -0.374 - 2TET C35 59 1.946 2.306 -0.013 - 2TET C36 60 1.998 2.190 0.043 - 2TET C37 61 2.008 2.171 0.185 - 2TET C38 62 1.964 2.278 0.270 - 2TET C39 63 1.924 2.398 0.219 - 2TET C40 64 1.910 2.413 0.080 - 2TET C41 65 1.883 2.509 0.317 - 2TET N2 66 1.838 2.633 0.253 - 2TET C42 67 1.987 2.544 0.421 - 2TET C43 68 1.651 2.364 -0.059 - 2TET C44 69 1.547 2.422 0.004 - 2TET H20 70 1.508 2.697 -0.183 - 2TET H21 71 1.703 2.612 -0.290 - 2TET H22 72 2.139 2.215 -0.179 - 2TET H23 73 2.183 2.310 -0.601 - 2TET H24 74 2.110 2.145 -0.604 - 2TET H25 75 2.289 2.177 -0.584 - 2TET H26 76 1.970 2.347 -0.550 - 2TET H27 77 1.766 2.428 -0.427 - 2TET H28 78 2.031 2.103 -0.012 - 2TET H29 79 2.056 2.084 0.228 - 2TET H30 80 1.972 2.265 0.378 - 2TET H31 81 1.881 2.509 0.041 - 2TET H32 82 1.801 2.462 0.373 - 2TET H33 83 1.903 2.712 0.251 - 2TET H34 84 1.988 2.473 0.504 - 2TET H35 85 1.969 2.640 0.472 - 2TET H36 86 2.084 2.548 0.371 - 2TET H37 87 1.679 2.264 -0.026 - 2TET H38 88 1.500 2.368 0.085 - 3TET C45 89 1.710 2.678 0.245 - 3TET O5 90 1.625 2.604 0.279 - 3TET C46 91 1.672 2.806 0.178 - 3TET C47 92 1.769 2.877 0.101 - 3TET C48 93 1.733 3.002 0.052 - 3TET C49 94 1.601 3.056 0.074 - 3TET C50 95 1.562 3.191 0.031 - 3TET C51 96 1.595 3.251 -0.097 - 3TET C52 97 1.551 3.383 -0.123 - 3TET C53 98 1.473 3.453 -0.034 - 3TET O6 99 1.427 3.580 -0.053 - 3TET C54 100 1.478 3.660 -0.162 - 3TET C55 101 1.447 3.399 0.089 - 3TET C56 102 1.491 3.272 0.124 - 3TET C57 103 1.652 3.170 -0.207 - 3TET C58 104 1.615 3.034 -0.230 - 3TET C59 105 1.662 2.966 -0.343 - 3TET C60 106 1.740 3.037 -0.443 - 3TET C61 107 1.772 3.169 -0.424 - 3TET C62 108 1.728 3.233 -0.306 - 3TET C63 109 1.854 3.243 -0.529 - 3TET N3 110 1.803 3.378 -0.535 - 3TET C64 111 1.836 3.184 -0.672 - 3TET C65 112 1.506 2.976 0.138 - 3TET C66 113 1.546 2.862 0.204 - 3TET H39 114 1.866 2.832 0.085 - 3TET H40 115 1.809 3.065 0.007 - 3TET H41 116 1.571 3.427 -0.220 - 3TET H42 117 1.435 3.635 -0.259 - 3TET H43 118 1.586 3.659 -0.175 - 3TET H44 119 1.455 3.767 -0.152 - 3TET H45 120 1.395 3.461 0.161 - 3TET H46 121 1.459 3.232 0.219 - 3TET H47 122 1.554 2.976 -0.161 - 3TET H48 123 1.638 2.862 -0.352 - 3TET H49 124 1.776 2.971 -0.521 - 3TET H50 125 1.754 3.335 -0.283 - 3TET H51 126 1.961 3.248 -0.505 - 3TET H52 127 1.701 3.384 -0.546 - 3TET H53 128 1.732 3.157 -0.686 - 3TET H54 129 1.902 3.099 -0.687 - 3TET H55 130 1.870 3.251 -0.751 - 3TET H56 131 1.409 3.023 0.153 - 3TET H57 132 1.474 2.811 0.266 - 4TET C67 133 1.870 3.481 -0.596 - 4TET O7 134 1.987 3.478 -0.618 - 4TET C68 135 1.801 3.608 -0.620 - 4TET C69 136 1.847 3.701 -0.714 - 4TET C70 137 1.779 3.817 -0.739 - 4TET C71 138 1.668 3.853 -0.670 - 4TET C72 139 1.599 3.981 -0.678 - 4TET C73 140 1.462 4.000 -0.698 - 4TET C74 141 1.412 4.128 -0.711 - 4TET C75 142 1.486 4.241 -0.711 - 4TET O8 143 1.421 4.359 -0.714 - 4TET C76 144 1.499 4.478 -0.722 - 4TET C77 145 1.626 4.224 -0.698 - 4TET C78 146 1.682 4.096 -0.679 - 4TET C79 147 1.365 3.889 -0.701 - 4TET C80 148 1.247 3.899 -0.615 - 4TET C81 149 1.147 3.800 -0.615 - 4TET C82 150 1.163 3.688 -0.703 - 4TET C83 151 1.277 3.676 -0.787 - 4TET C84 152 1.369 3.781 -0.787 - 4TET C85 153 1.293 3.553 -0.875 - 4TET N4 154 1.425 3.496 -0.837 - 4TET C86 155 1.299 3.591 -1.024 - 4TET C87 156 1.622 3.770 -0.568 - 4TET C88 157 1.681 3.643 -0.552 - 4TET H58 158 1.934 3.678 -0.777 - 4TET H59 159 1.820 3.886 -0.813 - 4TET H60 160 1.306 4.140 -0.731 - 4TET H61 161 1.552 4.492 -0.627 - 4TET H62 162 1.438 4.567 -0.741 - 4TET H63 163 1.575 4.469 -0.800 - 4TET H64 164 1.701 4.301 -0.689 - 4TET H65 165 1.788 4.083 -0.670 - 4TET H66 166 1.236 3.983 -0.546 - 4TET H67 167 1.060 3.801 -0.551 - 4TET H68 168 1.092 3.605 -0.694 - 4TET H69 169 1.454 3.781 -0.855 - 4TET H70 170 1.213 3.478 -0.867 - 4TET H71 171 1.506 3.556 -0.848 - 4TET H72 172 1.286 3.503 -1.087 - 4TET H73 173 1.382 3.657 -1.046 - 4TET H74 174 1.205 3.646 -1.041 - 4TET H75 175 1.541 3.801 -0.502 - 4TET H76 176 1.626 3.576 -0.487 - 5CAP C89 177 0.870 3.214 0.393 - 5CAP O9 178 0.888 3.087 0.458 - 5CAP H77 179 0.864 3.200 0.284 - 5CAP H78 180 0.955 3.279 0.415 - 5CAP H79 181 0.780 3.260 0.435 - 6CAP C90 182 1.329 3.449 -0.449 - 6CAP C91 183 1.327 3.318 -0.538 - 6CAP C92 184 1.187 3.240 -0.523 - 6CAP C93 185 1.436 3.219 -0.498 - 6CAP O10 186 1.324 3.365 -0.669 - 6CAP C94 187 1.435 3.417 -0.722 - 6CAP O11 188 1.545 3.410 -0.678 - 6CAP H80 189 1.314 3.425 -0.343 - 6CAP H81 190 1.245 3.514 -0.477 - 6CAP H82 191 1.426 3.498 -0.460 - 6CAP H83 192 1.105 3.311 -0.509 - 6CAP H84 193 1.187 3.162 -0.446 - 6CAP H85 194 1.169 3.192 -0.620 - 6CAP H86 195 1.416 3.171 -0.402 - 6CAP H87 196 1.450 3.140 -0.571 - 6CAP H88 197 1.531 3.273 -0.485 - 4.30963 4.30963 4.30963 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74200.0 - 197 - 1TET C1 1 0.753 2.955 0.531 - 1TET O1 2 0.665 2.990 0.452 - 1TET C2 3 0.770 2.809 0.554 - 1TET C3 4 0.702 2.715 0.474 - 1TET C4 5 0.732 2.577 0.488 - 1TET C5 6 0.819 2.535 0.589 - 1TET C6 7 0.865 2.394 0.596 - 1TET C7 8 0.997 2.352 0.625 - 1TET C8 9 1.029 2.220 0.649 - 1TET C9 10 0.935 2.119 0.638 - 1TET O2 11 0.970 1.987 0.649 - 1TET C10 12 0.876 1.881 0.616 - 1TET C11 13 0.805 2.157 0.618 - 1TET C12 14 0.771 2.292 0.594 - 1TET C13 15 1.114 2.449 0.635 - 1TET C14 16 1.216 2.433 0.731 - 1TET C15 17 1.317 2.532 0.726 - 1TET C16 18 1.330 2.618 0.619 - 1TET C17 19 1.239 2.626 0.515 - 1TET C18 20 1.130 2.538 0.528 - 1TET C19 21 1.253 2.721 0.395 - 1TET N1 22 1.361 2.675 0.313 - 1TET C20 23 1.276 2.867 0.437 - 1TET C21 24 0.867 2.630 0.682 - 1TET C22 25 0.846 2.766 0.660 - 1TET H1 26 0.643 2.736 0.385 - 1TET H2 27 0.684 2.508 0.420 - 1TET H3 28 1.134 2.195 0.661 - 1TET H4 29 0.860 1.877 0.507 - 1TET H5 30 0.785 1.899 0.675 - 1TET H6 31 0.920 1.785 0.642 - 1TET H7 32 0.722 2.087 0.626 - 1TET H8 33 0.667 2.321 0.589 - 1TET H9 34 1.197 2.362 0.811 - 1TET H10 35 1.399 2.531 0.797 - 1TET H11 36 1.421 2.678 0.613 - 1TET H12 37 1.060 2.545 0.446 - 1TET H13 38 1.161 2.717 0.336 - 1TET H14 39 1.432 2.612 0.350 - 1TET H15 40 1.380 2.882 0.473 - 1TET H16 41 1.205 2.890 0.518 - 1TET H17 42 1.256 2.935 0.355 - 1TET H18 43 0.938 2.609 0.761 - 1TET H19 44 0.895 2.840 0.722 - 2TET C23 45 1.349 2.688 0.177 - 2TET O3 46 1.275 2.780 0.132 - 2TET C24 47 1.448 2.627 0.086 - 2TET C25 48 1.486 2.694 -0.027 - 2TET C26 49 1.585 2.642 -0.113 - 2TET C27 50 1.648 2.521 -0.086 - 2TET C28 51 1.740 2.454 -0.183 - 2TET C29 52 1.860 2.379 -0.152 - 2TET C30 53 1.929 2.321 -0.262 - 2TET C31 54 1.886 2.328 -0.397 - 2TET O4 55 1.940 2.274 -0.508 - 2TET C32 56 2.057 2.199 -0.492 - 2TET C33 57 1.767 2.395 -0.414 - 2TET C34 58 1.698 2.458 -0.316 - 2TET C35 59 1.914 2.365 -0.009 - 2TET C36 60 1.972 2.241 0.028 - 2TET C37 61 2.014 2.224 0.157 - 2TET C38 62 2.004 2.323 0.253 - 2TET C39 63 1.964 2.453 0.216 - 2TET C40 64 1.920 2.474 0.082 - 2TET C41 65 1.956 2.567 0.317 - 2TET N2 66 1.905 2.690 0.259 - 2TET C42 67 2.098 2.606 0.370 - 2TET C43 68 1.604 2.450 0.026 - 2TET C44 69 1.511 2.506 0.113 - 2TET H20 70 1.442 2.791 -0.047 - 2TET H21 71 1.617 2.705 -0.195 - 2TET H22 72 2.017 2.261 -0.243 - 2TET H23 73 2.124 2.259 -0.429 - 2TET H24 74 2.105 2.193 -0.590 - 2TET H25 75 2.045 2.100 -0.448 - 2TET H26 76 1.749 2.412 -0.520 - 2TET H27 77 1.612 2.521 -0.337 - 2TET H28 78 1.972 2.153 -0.036 - 2TET H29 79 2.066 2.136 0.191 - 2TET H30 80 2.037 2.305 0.355 - 2TET H31 81 1.888 2.571 0.044 - 2TET H32 82 1.895 2.537 0.402 - 2TET H33 83 1.974 2.751 0.216 - 2TET H34 84 2.167 2.642 0.294 - 2TET H35 85 2.142 2.516 0.414 - 2TET H36 86 2.099 2.688 0.442 - 2TET H37 87 1.644 2.350 0.045 - 2TET H38 88 1.483 2.449 0.202 - 3TET C45 89 1.773 2.735 0.269 - 3TET O5 90 1.694 2.677 0.343 - 3TET C46 91 1.740 2.866 0.207 - 3TET C47 92 1.832 2.943 0.135 - 3TET C48 93 1.799 3.071 0.090 - 3TET C49 94 1.676 3.134 0.119 - 3TET C50 95 1.645 3.269 0.071 - 3TET C51 96 1.666 3.317 -0.059 - 3TET C52 97 1.647 3.452 -0.090 - 3TET C53 98 1.595 3.544 0.001 - 3TET O6 99 1.575 3.674 -0.040 - 3TET C54 100 1.474 3.757 0.022 - 3TET C55 101 1.562 3.496 0.131 - 3TET C56 102 1.590 3.362 0.167 - 3TET C57 103 1.693 3.234 -0.182 - 3TET C58 104 1.626 3.110 -0.194 - 3TET C59 105 1.639 3.035 -0.314 - 3TET C60 106 1.722 3.073 -0.415 - 3TET C61 107 1.794 3.191 -0.407 - 3TET C62 108 1.781 3.268 -0.293 - 3TET C63 109 1.884 3.241 -0.515 - 3TET N3 110 1.807 3.332 -0.602 - 3TET C64 111 1.954 3.133 -0.580 - 3TET C65 112 1.583 3.056 0.190 - 3TET C66 113 1.620 2.928 0.233 - 3TET H39 114 1.930 2.909 0.104 - 3TET H40 115 1.869 3.122 0.026 - 3TET H41 116 1.659 3.491 -0.191 - 3TET H42 117 1.512 3.807 0.113 - 3TET H43 118 1.376 3.716 0.047 - 3TET H44 119 1.447 3.836 -0.048 - 3TET H45 120 1.523 3.559 0.211 - 3TET H46 121 1.567 3.334 0.269 - 3TET H47 122 1.544 3.080 -0.130 - 3TET H48 123 1.575 2.948 -0.311 - 3TET H49 124 1.731 3.008 -0.501 - 3TET H50 125 1.830 3.364 -0.284 - 3TET H51 126 1.956 3.302 -0.458 - 3TET H52 127 1.710 3.353 -0.581 - 3TET H53 128 1.885 3.079 -0.646 - 3TET H54 129 1.995 3.058 -0.512 - 3TET H55 130 2.030 3.180 -0.644 - 3TET H56 131 1.487 3.104 0.204 - 3TET H57 132 1.549 2.881 0.300 - 4TET C67 133 1.864 3.422 -0.697 - 4TET O7 134 1.983 3.420 -0.705 - 4TET C68 135 1.793 3.527 -0.759 - 4TET C69 136 1.840 3.576 -0.888 - 4TET C70 137 1.767 3.675 -0.957 - 4TET C71 138 1.663 3.743 -0.893 - 4TET C72 139 1.594 3.853 -0.962 - 4TET C73 140 1.453 3.873 -0.958 - 4TET C74 141 1.401 3.979 -1.026 - 4TET C75 142 1.479 4.078 -1.089 - 4TET O8 143 1.407 4.171 -1.152 - 4TET C76 144 1.471 4.286 -1.208 - 4TET C77 145 1.619 4.056 -1.096 - 4TET C78 146 1.671 3.943 -1.035 - 4TET C79 147 1.354 3.780 -0.889 - 4TET C80 148 1.249 3.834 -0.819 - 4TET C81 149 1.151 3.767 -0.749 - 4TET C82 150 1.164 3.627 -0.754 - 4TET C83 151 1.272 3.561 -0.818 - 4TET C84 152 1.368 3.640 -0.888 - 4TET C85 153 1.285 3.411 -0.803 - 4TET N4 154 1.402 3.363 -0.731 - 4TET C86 155 1.286 3.352 -0.936 - 4TET C87 156 1.630 3.704 -0.761 - 4TET C88 157 1.688 3.594 -0.699 - 4TET H58 158 1.925 3.531 -0.939 - 4TET H59 159 1.795 3.699 -1.059 - 4TET H60 160 1.294 3.990 -1.026 - 4TET H61 161 1.538 4.251 -1.287 - 4TET H62 162 1.539 4.325 -1.131 - 4TET H63 163 1.402 4.365 -1.239 - 4TET H64 164 1.686 4.126 -1.143 - 4TET H65 165 1.778 3.926 -1.035 - 4TET H66 166 1.245 3.942 -0.811 - 4TET H67 167 1.067 3.806 -0.694 - 4TET H68 168 1.092 3.566 -0.701 - 4TET H69 169 1.453 3.586 -0.927 - 4TET H70 170 1.196 3.371 -0.754 - 4TET H71 171 1.489 3.341 -0.780 - 4TET H72 172 1.269 3.244 -0.922 - 4TET H73 173 1.381 3.366 -0.989 - 4TET H74 174 1.202 3.386 -0.997 - 4TET H75 175 1.559 3.767 -0.708 - 4TET H76 176 1.662 3.570 -0.597 - 5CAP C89 177 0.798 3.177 0.596 - 5CAP O9 178 0.816 3.040 0.617 - 5CAP H77 179 0.693 3.205 0.578 - 5CAP H78 180 0.864 3.200 0.512 - 5CAP H79 181 0.830 3.232 0.685 - 6CAP C90 182 1.397 3.594 -0.371 - 6CAP C91 183 1.304 3.470 -0.392 - 6CAP C92 184 1.159 3.518 -0.364 - 6CAP C93 185 1.331 3.354 -0.287 - 6CAP O10 186 1.299 3.423 -0.528 - 6CAP C94 187 1.407 3.385 -0.595 - 6CAP O11 188 1.520 3.373 -0.550 - 6CAP H80 189 1.504 3.570 -0.365 - 6CAP H81 190 1.381 3.642 -0.275 - 6CAP H82 191 1.379 3.671 -0.447 - 6CAP H83 192 1.138 3.606 -0.426 - 6CAP H84 193 1.157 3.554 -0.260 - 6CAP H85 194 1.080 3.448 -0.387 - 6CAP H86 195 1.272 3.262 -0.298 - 6CAP H87 196 1.432 3.320 -0.309 - 6CAP H88 197 1.336 3.390 -0.184 - 4.32579 4.32579 4.32579 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74400.0 - 197 - 1TET C1 1 1.407 2.186 0.662 - 1TET O1 2 1.481 2.120 0.584 - 1TET C2 3 1.473 2.281 0.752 - 1TET C3 4 1.584 2.353 0.708 - 1TET C4 5 1.662 2.424 0.796 - 1TET C5 6 1.616 2.442 0.930 - 1TET C6 7 1.690 2.522 1.027 - 1TET C7 8 1.624 2.613 1.116 - 1TET C8 9 1.699 2.680 1.212 - 1TET C9 10 1.838 2.670 1.224 - 1TET O2 11 1.902 2.740 1.324 - 1TET C10 12 2.022 2.682 1.375 - 1TET C11 13 1.906 2.588 1.133 - 1TET C12 14 1.836 2.523 1.032 - 1TET C13 15 1.481 2.637 1.129 - 1TET C14 16 1.412 2.630 1.245 - 1TET C15 17 1.276 2.654 1.244 - 1TET C16 18 1.205 2.677 1.125 - 1TET C17 19 1.272 2.681 1.001 - 1TET C18 20 1.409 2.662 1.011 - 1TET C19 21 1.201 2.716 0.874 - 1TET N1 22 1.268 2.660 0.755 - 1TET C20 23 1.189 2.862 0.860 - 1TET C21 24 1.510 2.367 0.973 - 1TET C22 25 1.435 2.289 0.890 - 1TET H1 26 1.612 2.339 0.604 - 1TET H2 27 1.751 2.474 0.760 - 1TET H3 28 1.647 2.745 1.281 - 1TET H4 29 2.018 2.572 1.372 - 1TET H5 30 2.037 2.718 1.477 - 1TET H6 31 2.098 2.716 1.304 - 1TET H7 32 2.013 2.573 1.135 - 1TET H8 33 1.897 2.466 0.963 - 1TET H9 34 1.463 2.643 1.340 - 1TET H10 35 1.236 2.673 1.343 - 1TET H11 36 1.097 2.682 1.122 - 1TET H12 37 1.467 2.675 0.919 - 1TET H13 38 1.102 2.671 0.888 - 1TET H14 39 1.363 2.624 0.766 - 1TET H15 40 1.145 2.900 0.954 - 1TET H16 41 1.117 2.888 0.782 - 1TET H17 42 1.285 2.910 0.839 - 1TET H18 43 1.482 2.378 1.076 - 1TET H19 44 1.352 2.234 0.934 - 2TET C23 45 1.214 2.652 0.633 - 2TET O3 46 1.092 2.678 0.619 - 2TET C24 47 1.301 2.598 0.527 - 2TET C25 48 1.256 2.501 0.437 - 2TET C26 49 1.354 2.452 0.341 - 2TET C27 50 1.482 2.490 0.332 - 2TET C28 51 1.572 2.429 0.230 - 2TET C29 52 1.667 2.505 0.153 - 2TET C30 53 1.745 2.433 0.060 - 2TET C31 54 1.727 2.295 0.040 - 2TET O4 55 1.797 2.218 -0.052 - 2TET C32 56 1.899 2.273 -0.139 - 2TET C33 57 1.641 2.220 0.118 - 2TET C34 58 1.562 2.291 0.214 - 2TET C35 59 1.671 2.655 0.161 - 2TET C36 60 1.794 2.717 0.177 - 2TET C37 61 1.802 2.853 0.202 - 2TET C38 62 1.681 2.932 0.181 - 2TET C39 63 1.559 2.873 0.143 - 2TET C40 64 1.558 2.736 0.134 - 2TET C41 65 1.428 2.950 0.126 - 2TET N2 66 1.406 2.964 -0.014 - 2TET C42 67 1.430 3.092 0.195 - 2TET C43 68 1.522 2.583 0.426 - 2TET C44 69 1.439 2.639 0.527 - 2TET H20 70 1.158 2.453 0.442 - 2TET H21 71 1.322 2.380 0.267 - 2TET H22 72 1.818 2.484 -0.003 - 2TET H23 73 1.858 2.313 -0.232 - 2TET H24 74 1.962 2.189 -0.170 - 2TET H25 75 1.968 2.341 -0.089 - 2TET H26 76 1.629 2.115 0.094 - 2TET H27 77 1.484 2.239 0.268 - 2TET H28 78 1.879 2.650 0.176 - 2TET H29 79 1.893 2.908 0.225 - 2TET H30 80 1.689 3.040 0.189 - 2TET H31 81 1.464 2.685 0.121 - 2TET H32 82 1.351 2.893 0.179 - 2TET H33 83 1.484 3.002 -0.066 - 2TET H34 84 1.333 3.143 0.188 - 2TET H35 85 1.502 3.157 0.146 - 2TET H36 86 1.457 3.081 0.300 - 2TET H37 87 1.625 2.618 0.426 - 2TET H38 88 1.484 2.705 0.602 - 3TET C45 89 1.306 2.906 -0.091 - 3TET O5 90 1.222 2.842 -0.032 - 3TET C46 91 1.307 2.918 -0.240 - 3TET C47 92 1.370 3.028 -0.302 - 3TET C48 93 1.378 3.031 -0.441 - 3TET C49 94 1.314 2.934 -0.521 - 3TET C50 95 1.321 2.941 -0.667 - 3TET C51 96 1.438 2.969 -0.741 - 3TET C52 97 1.425 2.966 -0.884 - 3TET C53 98 1.307 2.948 -0.951 - 3TET O6 99 1.320 2.950 -1.092 - 3TET C54 100 1.199 2.980 -1.164 - 3TET C55 101 1.193 2.930 -0.872 - 3TET C56 102 1.195 2.922 -0.730 - 3TET C57 103 1.568 2.988 -0.681 - 3TET C58 104 1.634 2.888 -0.612 - 3TET C59 105 1.758 2.917 -0.549 - 3TET C60 106 1.816 3.042 -0.562 - 3TET C61 107 1.758 3.144 -0.638 - 3TET C62 108 1.629 3.112 -0.694 - 3TET C63 109 1.821 3.274 -0.676 - 3TET N3 110 1.715 3.376 -0.668 - 3TET C64 111 1.875 3.262 -0.818 - 3TET C65 112 1.261 2.820 -0.464 - 3TET C66 113 1.251 2.814 -0.321 - 3TET H39 114 1.414 3.110 -0.246 - 3TET H40 115 1.434 3.116 -0.478 - 3TET H41 116 1.510 2.981 -0.950 - 3TET H42 117 1.221 2.990 -1.271 - 3TET H43 118 1.154 3.074 -1.136 - 3TET H44 119 1.132 2.896 -1.142 - 3TET H45 120 1.094 2.921 -0.914 - 3TET H46 121 1.106 2.897 -0.674 - 3TET H47 122 1.585 2.792 -0.599 - 3TET H48 123 1.810 2.832 -0.504 - 3TET H49 124 1.914 3.056 -0.516 - 3TET H50 125 1.574 3.180 -0.758 - 3TET H51 126 1.895 3.306 -0.600 - 3TET H52 127 1.633 3.351 -0.723 - 3TET H53 128 1.960 3.193 -0.819 - 3TET H54 129 1.908 3.359 -0.854 - 3TET H55 130 1.801 3.229 -0.891 - 3TET H56 131 1.212 2.739 -0.516 - 3TET H57 132 1.199 2.736 -0.266 - 4TET C67 133 1.726 3.501 -0.608 - 4TET O7 134 1.831 3.529 -0.563 - 4TET C68 135 1.610 3.599 -0.603 - 4TET C69 136 1.626 3.725 -0.550 - 4TET C70 137 1.525 3.820 -0.550 - 4TET C71 138 1.399 3.784 -0.604 - 4TET C72 139 1.297 3.897 -0.607 - 4TET C73 140 1.241 3.942 -0.732 - 4TET C74 141 1.150 4.052 -0.724 - 4TET C75 142 1.107 4.108 -0.604 - 4TET O8 143 1.013 4.208 -0.611 - 4TET C76 144 0.936 4.246 -0.494 - 4TET C77 145 1.161 4.060 -0.484 - 4TET C78 146 1.254 3.956 -0.487 - 4TET C79 147 1.264 3.886 -0.866 - 4TET C80 148 1.165 3.855 -0.955 - 4TET C81 149 1.195 3.787 -1.074 - 4TET C82 150 1.322 3.761 -1.110 - 4TET C83 151 1.428 3.804 -1.029 - 4TET C84 152 1.396 3.864 -0.906 - 4TET C85 153 1.568 3.768 -1.077 - 4TET N4 154 1.616 3.652 -1.004 - 4TET C86 155 1.678 3.880 -1.054 - 4TET C87 156 1.380 3.654 -0.649 - 4TET C88 157 1.482 3.562 -0.651 - 4TET H58 158 1.721 3.760 -0.511 - 4TET H59 159 1.547 3.921 -0.515 - 4TET H60 160 1.115 4.080 -0.823 - 4TET H61 161 0.880 4.159 -0.460 - 4TET H62 162 0.866 4.325 -0.522 - 4TET H63 163 1.000 4.281 -0.413 - 4TET H64 164 1.139 4.102 -0.385 - 4TET H65 165 1.296 3.918 -0.394 - 4TET H66 166 1.061 3.877 -0.931 - 4TET H67 167 1.116 3.757 -1.143 - 4TET H68 168 1.353 3.710 -1.201 - 4TET H69 169 1.480 3.879 -0.838 - 4TET H70 170 1.584 3.753 -1.184 - 4TET H71 171 1.665 3.669 -0.916 - 4TET H72 172 1.648 3.971 -1.106 - 4TET H73 173 1.778 3.858 -1.092 - 4TET H74 174 1.680 3.905 -0.947 - 4TET H75 175 1.286 3.628 -0.698 - 4TET H76 176 1.462 3.467 -0.700 - 5CAP C89 177 1.208 2.097 0.560 - 5CAP O9 178 1.268 2.184 0.661 - 5CAP H77 179 1.112 2.143 0.538 - 5CAP H78 180 1.206 1.997 0.603 - 5CAP H79 181 1.271 2.096 0.471 - 6CAP C90 182 1.305 3.392 -1.224 - 6CAP C91 183 1.404 3.369 -1.116 - 6CAP C92 184 1.503 3.258 -1.154 - 6CAP C93 185 1.329 3.326 -0.990 - 6CAP O10 186 1.472 3.498 -1.107 - 6CAP C94 187 1.557 3.525 -1.011 - 6CAP O11 188 1.599 3.443 -0.931 - 6CAP H80 189 1.232 3.469 -1.197 - 6CAP H81 190 1.237 3.308 -1.241 - 6CAP H82 191 1.355 3.425 -1.315 - 6CAP H83 192 1.564 3.218 -1.071 - 6CAP H84 193 1.568 3.285 -1.238 - 6CAP H85 194 1.440 3.173 -1.183 - 6CAP H86 195 1.232 3.281 -1.013 - 6CAP H87 196 1.379 3.258 -0.921 - 6CAP H88 197 1.306 3.416 -0.932 - 4.31798 4.31798 4.31798 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74800.0 - 197 - 1TET C1 1 1.529 2.216 0.845 - 1TET O1 2 1.607 2.181 0.758 - 1TET C2 3 1.559 2.343 0.908 - 1TET C3 4 1.683 2.400 0.887 - 1TET C4 5 1.715 2.522 0.942 - 1TET C5 6 1.623 2.587 1.032 - 1TET C6 7 1.664 2.698 1.111 - 1TET C7 8 1.575 2.802 1.150 - 1TET C8 9 1.626 2.906 1.227 - 1TET C9 10 1.762 2.913 1.267 - 1TET O2 11 1.811 3.028 1.327 - 1TET C10 12 1.935 3.017 1.400 - 1TET C11 13 1.845 2.803 1.239 - 1TET C12 14 1.791 2.696 1.169 - 1TET C13 15 1.434 2.821 1.106 - 1TET C14 16 1.322 2.833 1.193 - 1TET C15 17 1.200 2.844 1.132 - 1TET C16 18 1.186 2.849 0.994 - 1TET C17 19 1.294 2.856 0.910 - 1TET C18 20 1.417 2.839 0.968 - 1TET C19 21 1.282 2.880 0.762 - 1TET N1 22 1.393 2.825 0.685 - 1TET C20 23 1.283 3.028 0.743 - 1TET C21 24 1.504 2.520 1.066 - 1TET C22 25 1.465 2.403 0.994 - 1TET H1 26 1.752 2.362 0.812 - 1TET H2 27 1.814 2.565 0.928 - 1TET H3 28 1.568 2.994 1.258 - 1TET H4 29 1.961 3.113 1.444 - 1TET H5 30 2.013 2.998 1.324 - 1TET H6 31 1.939 2.936 1.473 - 1TET H7 32 1.946 2.791 1.275 - 1TET H8 33 1.857 2.614 1.143 - 1TET H9 34 1.335 2.825 1.301 - 1TET H10 35 1.113 2.839 1.196 - 1TET H11 36 1.086 2.859 0.952 - 1TET H12 37 1.504 2.853 0.904 - 1TET H13 38 1.190 2.842 0.718 - 1TET H14 39 1.487 2.852 0.716 - 1TET H15 40 1.201 3.072 0.800 - 1TET H16 41 1.263 3.053 0.639 - 1TET H17 42 1.377 3.080 0.767 - 1TET H18 43 1.445 2.554 1.150 - 1TET H19 44 1.372 2.355 1.018 - 2TET C23 45 1.380 2.727 0.591 - 2TET O3 46 1.276 2.689 0.551 - 2TET C24 47 1.498 2.658 0.533 - 2TET C25 48 1.488 2.518 0.511 - 2TET C26 49 1.594 2.455 0.444 - 2TET C27 50 1.713 2.521 0.408 - 2TET C28 51 1.831 2.453 0.358 - 2TET C29 52 1.900 2.498 0.242 - 2TET C30 53 2.004 2.418 0.194 - 2TET C31 54 2.048 2.295 0.254 - 2TET O4 55 2.146 2.206 0.208 - 2TET C32 56 2.220 2.245 0.084 - 2TET C33 57 1.976 2.256 0.369 - 2TET C34 58 1.866 2.329 0.411 - 2TET C35 59 1.846 2.600 0.157 - 2TET C36 60 1.934 2.691 0.097 - 2TET C37 61 1.884 2.789 0.012 - 2TET C38 62 1.749 2.791 -0.024 - 2TET C39 63 1.663 2.699 0.031 - 2TET C40 64 1.711 2.603 0.123 - 2TET C41 65 1.519 2.690 -0.009 - 2TET N2 66 1.493 2.736 -0.142 - 2TET C42 67 1.432 2.757 0.097 - 2TET C43 68 1.727 2.653 0.445 - 2TET C44 69 1.618 2.724 0.506 - 2TET H20 70 1.392 2.474 0.536 - 2TET H21 71 1.570 2.356 0.406 - 2TET H22 72 2.052 2.454 0.104 - 2TET H23 73 2.298 2.171 0.063 - 2TET H24 74 2.271 2.339 0.107 - 2TET H25 75 2.155 2.258 -0.003 - 2TET H26 76 2.011 2.164 0.415 - 2TET H27 77 1.806 2.282 0.488 - 2TET H28 78 2.041 2.678 0.113 - 2TET H29 79 1.946 2.868 -0.029 - 2TET H30 80 1.711 2.869 -0.088 - 2TET H31 81 1.646 2.527 0.166 - 2TET H32 82 1.490 2.584 -0.001 - 2TET H33 83 1.566 2.794 -0.184 - 2TET H34 84 1.454 2.863 0.099 - 2TET H35 85 1.451 2.722 0.199 - 2TET H36 86 1.327 2.744 0.068 - 2TET H37 87 1.817 2.711 0.429 - 2TET H38 88 1.619 2.829 0.532 - 3TET C45 89 1.401 2.671 -0.217 - 3TET O5 90 1.327 2.590 -0.165 - 3TET C46 91 1.380 2.711 -0.358 - 3TET C47 92 1.394 2.842 -0.397 - 3TET C48 93 1.370 2.883 -0.529 - 3TET C49 94 1.332 2.786 -0.634 - 3TET C50 95 1.314 2.832 -0.775 - 3TET C51 96 1.410 2.916 -0.843 - 3TET C52 97 1.383 2.963 -0.968 - 3TET C53 98 1.265 2.923 -1.038 - 3TET O6 99 1.240 2.983 -1.161 - 3TET C54 100 1.123 2.951 -1.236 - 3TET C55 101 1.175 2.833 -0.982 - 3TET C56 102 1.203 2.786 -0.851 - 3TET C57 103 1.533 2.960 -0.772 - 3TET C58 104 1.624 2.867 -0.717 - 3TET C59 105 1.754 2.910 -0.670 - 3TET C60 106 1.795 3.043 -0.680 - 3TET C61 107 1.702 3.143 -0.727 - 3TET C62 108 1.573 3.100 -0.772 - 3TET C63 109 1.746 3.292 -0.737 - 3TET N3 110 1.629 3.376 -0.714 - 3TET C64 111 1.818 3.315 -0.869 - 3TET C65 112 1.315 2.658 -0.590 - 3TET C66 113 1.343 2.616 -0.456 - 3TET H39 114 1.413 2.925 -0.329 - 3TET H40 115 1.383 2.986 -0.558 - 3TET H41 116 1.447 3.036 -1.017 - 3TET H42 117 1.122 2.842 -1.244 - 3TET H43 118 1.131 2.987 -1.339 - 3TET H44 119 1.028 2.994 -1.202 - 3TET H45 120 1.080 2.799 -1.021 - 3TET H46 121 1.138 2.714 -0.803 - 3TET H47 122 1.604 2.762 -0.713 - 3TET H48 123 1.819 2.832 -0.632 - 3TET H49 124 1.891 3.076 -0.640 - 3TET H50 125 1.502 3.171 -0.814 - 3TET H51 126 1.816 3.309 -0.656 - 3TET H52 127 1.573 3.402 -0.794 - 3TET H53 128 1.863 3.416 -0.872 - 3TET H54 129 1.754 3.313 -0.957 - 3TET H55 130 1.893 3.238 -0.887 - 3TET H56 131 1.286 2.577 -0.657 - 3TET H57 132 1.319 2.515 -0.425 - 4TET C67 133 1.621 3.464 -0.606 - 4TET O7 134 1.712 3.466 -0.524 - 4TET C68 135 1.507 3.552 -0.592 - 4TET C69 136 1.512 3.674 -0.521 - 4TET C70 137 1.396 3.757 -0.509 - 4TET C71 138 1.275 3.719 -0.572 - 4TET C72 139 1.155 3.807 -0.559 - 4TET C73 140 1.074 3.848 -0.663 - 4TET C74 141 0.954 3.922 -0.630 - 4TET C75 142 0.917 3.946 -0.498 - 4TET O8 143 0.797 4.011 -0.479 - 4TET C76 144 0.732 4.014 -0.348 - 4TET C77 145 1.007 3.904 -0.394 - 4TET C78 146 1.124 3.838 -0.424 - 4TET C79 147 1.089 3.824 -0.807 - 4TET C80 148 0.977 3.781 -0.880 - 4TET C81 149 0.997 3.753 -1.013 - 4TET C82 150 1.123 3.760 -1.078 - 4TET C83 151 1.231 3.807 -1.005 - 4TET C84 152 1.212 3.836 -0.870 - 4TET C85 153 1.361 3.824 -1.079 - 4TET N4 154 1.455 3.729 -1.020 - 4TET C86 155 1.420 3.958 -1.079 - 4TET C87 156 1.272 3.600 -0.641 - 4TET C88 157 1.386 3.523 -0.654 - 4TET H58 158 1.602 3.708 -0.471 - 4TET H59 159 1.396 3.855 -0.462 - 4TET H60 160 0.882 3.955 -0.704 - 4TET H61 161 0.631 4.056 -0.354 - 4TET H62 162 0.795 4.069 -0.277 - 4TET H63 163 0.724 3.910 -0.316 - 4TET H64 164 0.975 3.920 -0.292 - 4TET H65 165 1.181 3.810 -0.336 - 4TET H66 166 0.876 3.760 -0.846 - 4TET H67 167 0.913 3.718 -1.073 - 4TET H68 168 1.132 3.739 -1.184 - 4TET H69 169 1.297 3.878 -0.816 - 4TET H70 170 1.340 3.804 -1.185 - 4TET H71 171 1.481 3.739 -0.921 - 4TET H72 172 1.344 4.024 -1.121 - 4TET H73 173 1.516 3.963 -1.131 - 4TET H74 174 1.441 3.990 -0.976 - 4TET H75 175 1.181 3.582 -0.700 - 4TET H76 176 1.373 3.441 -0.725 - 5CAP C89 177 1.383 2.025 0.817 - 5CAP O9 178 1.423 2.136 0.898 - 5CAP H77 179 1.325 2.067 0.734 - 5CAP H78 180 1.321 1.954 0.871 - 5CAP H79 181 1.468 1.964 0.783 - 6CAP C90 182 1.291 3.405 -1.320 - 6CAP C91 183 1.358 3.417 -1.183 - 6CAP C92 184 1.476 3.323 -1.169 - 6CAP C93 185 1.242 3.381 -1.079 - 6CAP O10 186 1.393 3.548 -1.162 - 6CAP C94 187 1.446 3.595 -1.049 - 6CAP O11 188 1.495 3.528 -0.956 - 6CAP H80 189 1.366 3.424 -1.398 - 6CAP H81 190 1.214 3.483 -1.324 - 6CAP H82 191 1.251 3.305 -1.338 - 6CAP H83 192 1.439 3.226 -1.203 - 6CAP H84 193 1.510 3.319 -1.065 - 6CAP H85 194 1.562 3.349 -1.230 - 6CAP H86 195 1.276 3.387 -0.975 - 6CAP H87 196 1.161 3.453 -1.091 - 6CAP H88 197 1.207 3.280 -1.098 - 4.32257 4.32257 4.32257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 75000.0 - 197 - 1TET C1 1 1.452 2.347 0.438 - 1TET O1 2 1.517 2.254 0.392 - 1TET C2 3 1.394 2.329 0.574 - 1TET C3 4 1.424 2.220 0.655 - 1TET C4 5 1.358 2.204 0.785 - 1TET C5 6 1.258 2.292 0.824 - 1TET C6 7 1.176 2.255 0.940 - 1TET C7 8 1.122 2.350 1.030 - 1TET C8 9 1.033 2.298 1.134 - 1TET C9 10 1.008 2.164 1.145 - 1TET O2 11 0.922 2.130 1.241 - 1TET C10 12 0.929 1.987 1.278 - 1TET C11 13 1.070 2.073 1.056 - 1TET C12 14 1.147 2.121 0.952 - 1TET C13 15 1.148 2.496 1.019 - 1TET C14 16 1.042 2.584 1.018 - 1TET C15 17 1.070 2.718 1.026 - 1TET C16 18 1.199 2.770 1.035 - 1TET C17 19 1.307 2.679 1.023 - 1TET C18 20 1.281 2.542 1.015 - 1TET C19 21 1.448 2.728 1.035 - 1TET N1 22 1.528 2.680 0.922 - 1TET C20 23 1.521 2.694 1.157 - 1TET C21 24 1.227 2.405 0.740 - 1TET C22 25 1.301 2.422 0.621 - 1TET H1 26 1.492 2.148 0.611 - 1TET H2 27 1.381 2.118 0.846 - 1TET H3 28 0.980 2.362 1.203 - 1TET H4 29 1.030 1.952 1.302 - 1TET H5 30 0.883 1.932 1.195 - 1TET H6 31 0.866 1.981 1.368 - 1TET H7 32 1.055 1.965 1.059 - 1TET H8 33 1.169 2.045 0.877 - 1TET H9 34 0.939 2.548 1.020 - 1TET H10 35 0.989 2.791 1.024 - 1TET H11 36 1.214 2.876 1.055 - 1TET H12 37 1.355 2.462 1.012 - 1TET H13 38 1.448 2.837 1.032 - 1TET H14 39 1.503 2.589 0.885 - 1TET H15 40 1.459 2.716 1.245 - 1TET H16 41 1.610 2.759 1.159 - 1TET H17 42 1.543 2.587 1.160 - 1TET H18 43 1.144 2.471 0.757 - 1TET H19 44 1.273 2.509 0.563 - 2TET C23 45 1.626 2.753 0.853 - 2TET O3 46 1.647 2.867 0.885 - 2TET C24 47 1.696 2.689 0.742 - 2TET C25 48 1.662 2.558 0.700 - 2TET C26 49 1.740 2.495 0.600 - 2TET C27 50 1.846 2.554 0.535 - 2TET C28 51 1.929 2.487 0.433 - 2TET C29 52 1.971 2.548 0.305 - 2TET C30 53 2.069 2.476 0.233 - 2TET C31 54 2.118 2.356 0.272 - 2TET O4 55 2.218 2.282 0.207 - 2TET C32 56 2.286 2.346 0.098 - 2TET C33 57 2.074 2.303 0.386 - 2TET C34 58 1.971 2.357 0.465 - 2TET C35 59 1.918 2.673 0.258 - 2TET C36 60 2.001 2.763 0.186 - 2TET C37 61 1.952 2.883 0.134 - 2TET C38 62 1.811 2.917 0.139 - 2TET C39 63 1.735 2.826 0.208 - 2TET C40 64 1.781 2.705 0.262 - 2TET C41 65 1.586 2.866 0.219 - 2TET N2 66 1.537 2.914 0.091 - 2TET C42 67 1.570 2.982 0.320 - 2TET C43 68 1.880 2.682 0.576 - 2TET C44 69 1.803 2.748 0.672 - 2TET H20 70 1.581 2.505 0.747 - 2TET H21 71 1.709 2.394 0.579 - 2TET H22 72 2.103 2.517 0.138 - 2TET H23 73 2.219 2.367 0.013 - 2TET H24 74 2.364 2.277 0.062 - 2TET H25 75 2.334 2.439 0.132 - 2TET H26 76 2.107 2.205 0.420 - 2TET H27 77 1.933 2.303 0.551 - 2TET H28 78 2.108 2.746 0.169 - 2TET H29 79 2.020 2.953 0.089 - 2TET H30 80 1.774 3.011 0.098 - 2TET H31 81 1.710 2.640 0.312 - 2TET H32 82 1.530 2.779 0.253 - 2TET H33 83 1.605 2.954 0.025 - 2TET H34 84 1.603 3.078 0.280 - 2TET H35 85 1.624 2.963 0.413 - 2TET H36 86 1.462 2.987 0.337 - 2TET H37 87 1.968 2.733 0.538 - 2TET H38 88 1.840 2.847 0.698 - 3TET C45 89 1.403 2.916 0.057 - 3TET O5 90 1.330 2.843 0.124 - 3TET C46 91 1.349 2.975 -0.065 - 3TET C47 92 1.421 3.061 -0.151 - 3TET C48 93 1.363 3.107 -0.271 - 3TET C49 94 1.238 3.080 -0.312 - 3TET C50 95 1.179 3.131 -0.436 - 3TET C51 96 1.245 3.130 -0.563 - 3TET C52 97 1.180 3.190 -0.673 - 3TET C53 98 1.051 3.246 -0.666 - 3TET O6 99 0.995 3.280 -0.786 - 3TET C54 100 0.886 3.373 -0.785 - 3TET C55 101 0.984 3.243 -0.540 - 3TET C56 102 1.045 3.185 -0.427 - 3TET C57 103 1.377 3.083 -0.583 - 3TET C58 104 1.416 2.951 -0.551 - 3TET C59 105 1.550 2.913 -0.554 - 3TET C60 106 1.643 2.998 -0.607 - 3TET C61 107 1.605 3.123 -0.657 - 3TET C62 108 1.474 3.166 -0.642 - 3TET C63 109 1.708 3.210 -0.721 - 3TET N3 110 1.668 3.346 -0.739 - 3TET C64 111 1.731 3.152 -0.860 - 3TET C65 112 1.160 3.016 -0.212 - 3TET C66 113 1.215 2.950 -0.101 - 3TET H39 114 1.525 3.079 -0.127 - 3TET H40 115 1.431 3.158 -0.338 - 3TET H41 116 1.237 3.192 -0.765 - 3TET H42 117 0.797 3.327 -0.743 - 3TET H43 118 0.865 3.407 -0.887 - 3TET H44 119 0.909 3.456 -0.719 - 3TET H45 120 0.885 3.287 -0.530 - 3TET H46 121 0.986 3.181 -0.335 - 3TET H47 122 1.341 2.893 -0.497 - 3TET H48 123 1.581 2.814 -0.520 - 3TET H49 124 1.744 2.960 -0.602 - 3TET H50 125 1.449 3.268 -0.669 - 3TET H51 126 1.807 3.209 -0.673 - 3TET H52 127 1.598 3.361 -0.812 - 3TET H53 128 1.778 3.053 -0.851 - 3TET H54 129 1.794 3.221 -0.916 - 3TET H55 130 1.635 3.150 -0.913 - 3TET H56 131 1.056 2.993 -0.232 - 3TET H57 132 1.151 2.883 -0.045 - 4TET C67 133 1.742 3.455 -0.704 - 4TET O7 134 1.840 3.446 -0.629 - 4TET C68 135 1.685 3.594 -0.727 - 4TET C69 136 1.768 3.709 -0.734 - 4TET C70 137 1.723 3.830 -0.776 - 4TET C71 138 1.586 3.849 -0.805 - 4TET C72 139 1.536 3.986 -0.831 - 4TET C73 140 1.463 4.023 -0.949 - 4TET C74 141 1.411 4.155 -0.967 - 4TET C75 142 1.420 4.252 -0.866 - 4TET O8 143 1.362 4.375 -0.882 - 4TET C76 144 1.359 4.463 -0.766 - 4TET C77 145 1.498 4.214 -0.753 - 4TET C78 146 1.551 4.087 -0.734 - 4TET C79 147 1.429 3.925 -1.058 - 4TET C80 148 1.301 3.926 -1.117 - 4TET C81 149 1.266 3.835 -1.219 - 4TET C82 150 1.355 3.744 -1.270 - 4TET C83 151 1.486 3.737 -1.212 - 4TET C84 152 1.519 3.829 -1.107 - 4TET C85 153 1.575 3.618 -1.242 - 4TET N4 154 1.583 3.534 -1.124 - 4TET C86 155 1.720 3.658 -1.280 - 4TET C87 156 1.498 3.738 -0.797 - 4TET C88 157 1.546 3.615 -0.750 - 4TET H58 158 1.872 3.684 -0.714 - 4TET H59 159 1.790 3.915 -0.788 - 4TET H60 160 1.353 4.189 -1.052 - 4TET H61 161 1.297 4.552 -0.785 - 4TET H62 162 1.459 4.494 -0.739 - 4TET H63 163 1.312 4.409 -0.684 - 4TET H64 164 1.521 4.291 -0.679 - 4TET H65 165 1.616 4.072 -0.649 - 4TET H66 166 1.228 3.997 -1.079 - 4TET H67 167 1.162 3.837 -1.251 - 4TET H68 168 1.322 3.665 -1.336 - 4TET H69 169 1.617 3.830 -1.061 - 4TET H70 170 1.534 3.558 -1.323 - 4TET H71 171 1.612 3.580 -1.037 - 4TET H72 172 1.727 3.694 -1.383 - 4TET H73 173 1.779 3.566 -1.280 - 4TET H74 174 1.762 3.732 -1.211 - 4TET H75 175 1.395 3.767 -0.815 - 4TET H76 176 1.473 3.534 -0.748 - 5CAP C89 177 1.466 2.484 0.240 - 5CAP O9 178 1.414 2.457 0.371 - 5CAP H77 179 1.446 2.401 0.171 - 5CAP H78 180 1.576 2.491 0.237 - 5CAP H79 181 1.416 2.570 0.194 - 6CAP C90 182 1.220 3.292 -1.284 - 6CAP C91 183 1.296 3.302 -1.156 - 6CAP C92 184 1.339 3.159 -1.120 - 6CAP C93 185 1.210 3.360 -1.047 - 6CAP O10 186 1.407 3.385 -1.194 - 6CAP C94 187 1.491 3.440 -1.100 - 6CAP O11 188 1.517 3.388 -0.994 - 6CAP H80 189 1.282 3.252 -1.365 - 6CAP H81 190 1.179 3.388 -1.316 - 6CAP H82 191 1.140 3.218 -1.272 - 6CAP H83 192 1.252 3.096 -1.102 - 6CAP H84 193 1.399 3.150 -1.029 - 6CAP H85 194 1.391 3.106 -1.200 - 6CAP H86 195 1.188 3.462 -1.080 - 6CAP H87 196 1.113 3.308 -1.041 - 6CAP H88 197 1.262 3.353 -0.951 - 4.32631 4.32631 4.32631 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 75200.0 - 197 - 1TET C1 1 1.507 2.487 0.920 - 1TET O1 2 1.545 2.539 1.024 - 1TET C2 3 1.379 2.531 0.867 - 1TET C3 4 1.323 2.651 0.912 - 1TET C4 5 1.194 2.682 0.878 - 1TET C5 6 1.121 2.607 0.789 - 1TET C6 7 0.984 2.654 0.759 - 1TET C7 8 0.928 2.656 0.630 - 1TET C8 9 0.793 2.704 0.609 - 1TET C9 10 0.718 2.756 0.707 - 1TET O2 11 0.596 2.808 0.667 - 1TET C10 12 0.489 2.833 0.762 - 1TET C11 13 0.769 2.758 0.838 - 1TET C12 14 0.903 2.716 0.858 - 1TET C13 15 1.005 2.622 0.511 - 1TET C14 16 0.953 2.532 0.420 - 1TET C15 17 1.014 2.501 0.295 - 1TET C16 18 1.137 2.566 0.270 - 1TET C17 19 1.209 2.646 0.361 - 1TET C18 20 1.136 2.680 0.483 - 1TET C19 21 1.347 2.691 0.335 - 1TET N1 22 1.374 2.684 0.193 - 1TET C20 23 1.450 2.610 0.411 - 1TET C21 24 1.178 2.488 0.741 - 1TET C22 25 1.312 2.447 0.770 - 1TET H1 26 1.368 2.723 0.978 - 1TET H2 27 1.157 2.781 0.907 - 1TET H3 28 0.750 2.697 0.510 - 1TET H4 29 0.512 2.922 0.821 - 1TET H5 30 0.463 2.749 0.827 - 1TET H6 31 0.398 2.840 0.701 - 1TET H7 32 0.710 2.792 0.923 - 1TET H8 33 0.944 2.724 0.957 - 1TET H9 34 0.863 2.479 0.448 - 1TET H10 35 0.970 2.429 0.226 - 1TET H11 36 1.174 2.543 0.170 - 1TET H12 37 1.181 2.743 0.560 - 1TET H13 38 1.342 2.795 0.366 - 1TET H14 39 1.402 2.596 0.150 - 1TET H15 40 1.451 2.504 0.383 - 1TET H16 41 1.427 2.607 0.517 - 1TET H17 42 1.552 2.644 0.390 - 1TET H18 43 1.117 2.428 0.674 - 1TET H19 44 1.346 2.351 0.732 - 2TET C23 45 1.402 2.800 0.115 - 2TET O3 46 1.417 2.908 0.163 - 2TET C24 47 1.395 2.779 -0.026 - 2TET C25 48 1.507 2.813 -0.101 - 2TET C26 49 1.508 2.799 -0.240 - 2TET C27 50 1.407 2.730 -0.306 - 2TET C28 51 1.415 2.706 -0.451 - 2TET C29 52 1.397 2.580 -0.507 - 2TET C30 53 1.409 2.566 -0.646 - 2TET C31 54 1.452 2.674 -0.727 - 2TET O4 55 1.472 2.650 -0.860 - 2TET C32 56 1.516 2.750 -0.950 - 2TET C33 57 1.467 2.805 -0.670 - 2TET C34 58 1.443 2.820 -0.533 - 2TET C35 59 1.361 2.463 -0.428 - 2TET C36 60 1.259 2.375 -0.468 - 2TET C37 61 1.225 2.270 -0.383 - 2TET C38 62 1.297 2.239 -0.267 - 2TET C39 63 1.415 2.311 -0.235 - 2TET C40 64 1.441 2.428 -0.319 - 2TET C41 65 1.509 2.268 -0.118 - 2TET N2 66 1.608 2.373 -0.097 - 2TET C42 67 1.591 2.136 -0.146 - 2TET C43 68 1.294 2.686 -0.231 - 2TET C44 69 1.293 2.712 -0.093 - 2TET H20 70 1.594 2.867 -0.064 - 2TET H21 71 1.597 2.835 -0.293 - 2TET H22 72 1.400 2.465 -0.685 - 2TET H23 73 1.529 2.710 -1.050 - 2TET H24 74 1.610 2.788 -0.908 - 2TET H25 75 1.445 2.833 -0.955 - 2TET H26 76 1.492 2.890 -0.732 - 2TET H27 77 1.458 2.920 -0.493 - 2TET H28 78 1.203 2.396 -0.558 - 2TET H29 79 1.155 2.193 -0.416 - 2TET H30 80 1.280 2.154 -0.202 - 2TET H31 81 1.524 2.491 -0.292 - 2TET H32 82 1.450 2.252 -0.026 - 2TET H33 83 1.690 2.380 -0.157 - 2TET H34 84 1.683 2.129 -0.088 - 2TET H35 85 1.625 2.128 -0.249 - 2TET H36 86 1.526 2.049 -0.126 - 2TET H37 87 1.210 2.642 -0.283 - 2TET H38 88 1.211 2.682 -0.027 - 3TET C45 89 1.600 2.463 0.006 - 3TET O5 90 1.525 2.449 0.097 - 3TET C46 91 1.710 2.568 0.015 - 3TET C47 92 1.798 2.588 -0.095 - 3TET C48 93 1.891 2.693 -0.102 - 3TET C49 94 1.911 2.777 0.011 - 3TET C50 95 2.021 2.876 0.011 - 3TET C51 96 2.010 3.000 -0.058 - 3TET C52 97 2.121 3.085 -0.063 - 3TET C53 98 2.246 3.041 -0.017 - 3TET O6 99 2.350 3.130 -0.031 - 3TET C54 100 2.464 3.117 0.046 - 3TET C55 101 2.257 2.915 0.048 - 3TET C56 102 2.145 2.841 0.062 - 3TET C57 103 1.883 3.049 -0.113 - 3TET C58 104 1.767 3.064 -0.034 - 3TET C59 105 1.650 3.124 -0.080 - 3TET C60 106 1.645 3.170 -0.213 - 3TET C61 107 1.755 3.163 -0.294 - 3TET C62 108 1.873 3.109 -0.242 - 3TET C63 109 1.751 3.210 -0.429 - 3TET N3 110 1.715 3.349 -0.430 - 3TET C64 111 1.646 3.132 -0.505 - 3TET C65 112 1.827 2.756 0.121 - 3TET C66 113 1.729 2.654 0.121 - 3TET H39 114 1.771 2.529 -0.183 - 3TET H40 115 1.954 2.716 -0.187 - 3TET H41 116 2.106 3.185 -0.101 - 3TET H42 117 2.522 3.032 0.006 - 3TET H43 118 2.453 3.096 0.153 - 3TET H44 119 2.527 3.205 0.035 - 3TET H45 120 2.353 2.884 0.084 - 3TET H46 121 2.151 2.747 0.116 - 3TET H47 122 1.782 3.032 0.068 - 3TET H48 123 1.566 3.127 -0.011 - 3TET H49 124 1.554 3.221 -0.242 - 3TET H50 125 1.954 3.108 -0.315 - 3TET H51 126 1.851 3.199 -0.472 - 3TET H52 127 1.616 3.371 -0.437 - 3TET H53 128 1.658 3.149 -0.612 - 3TET H54 129 1.544 3.160 -0.475 - 3TET H55 130 1.657 3.025 -0.487 - 3TET H56 131 1.839 2.824 0.205 - 3TET H57 132 1.664 2.647 0.208 - 4TET C67 133 1.803 3.457 -0.421 - 4TET O7 134 1.922 3.428 -0.431 - 4TET C68 135 1.750 3.598 -0.420 - 4TET C69 136 1.830 3.693 -0.477 - 4TET C70 137 1.785 3.824 -0.490 - 4TET C71 138 1.656 3.862 -0.451 - 4TET C72 139 1.613 4.004 -0.468 - 4TET C73 140 1.489 4.049 -0.520 - 4TET C74 141 1.456 4.183 -0.524 - 4TET C75 142 1.551 4.286 -0.488 - 4TET O8 143 1.505 4.419 -0.491 - 4TET C76 144 1.598 4.521 -0.458 - 4TET C77 145 1.680 4.245 -0.451 - 4TET C78 146 1.707 4.106 -0.434 - 4TET C79 147 1.392 3.959 -0.570 - 4TET C80 148 1.265 3.964 -0.508 - 4TET C81 149 1.168 3.869 -0.551 - 4TET C82 150 1.197 3.774 -0.651 - 4TET C83 151 1.323 3.771 -0.711 - 4TET C84 152 1.415 3.868 -0.673 - 4TET C85 153 1.358 3.659 -0.800 - 4TET N4 154 1.444 3.576 -0.710 - 4TET C86 155 1.445 3.702 -0.917 - 4TET C87 156 1.572 3.769 -0.391 - 4TET C88 157 1.623 3.637 -0.372 - 4TET H58 158 1.921 3.665 -0.528 - 4TET H59 159 1.842 3.899 -0.544 - 4TET H60 160 1.357 4.218 -0.554 - 4TET H61 161 1.553 4.619 -0.474 - 4TET H62 162 1.685 4.507 -0.523 - 4TET H63 163 1.622 4.521 -0.351 - 4TET H64 164 1.757 4.316 -0.425 - 4TET H65 165 1.799 4.083 -0.382 - 4TET H66 166 1.246 4.038 -0.432 - 4TET H67 167 1.074 3.863 -0.496 - 4TET H68 168 1.116 3.708 -0.677 - 4TET H69 169 1.517 3.867 -0.711 - 4TET H70 170 1.276 3.600 -0.843 - 4TET H71 171 1.515 3.625 -0.657 - 4TET H72 172 1.547 3.726 -0.885 - 4TET H73 173 1.398 3.786 -0.968 - 4TET H74 174 1.454 3.615 -0.985 - 4TET H75 175 1.469 3.791 -0.366 - 4TET H76 176 1.558 3.560 -0.331 - 5CAP C89 177 1.704 2.360 0.907 - 5CAP O9 178 1.572 2.381 0.859 - 5CAP H77 179 1.777 2.437 0.881 - 5CAP H78 180 1.743 2.267 0.863 - 5CAP H79 181 1.713 2.342 1.014 - 6CAP C90 182 1.207 3.306 -0.503 - 6CAP C91 183 1.236 3.282 -0.647 - 6CAP C92 184 1.104 3.282 -0.717 - 6CAP C93 185 1.318 3.155 -0.677 - 6CAP O10 186 1.291 3.403 -0.704 - 6CAP C94 187 1.403 3.463 -0.652 - 6CAP O11 188 1.471 3.423 -0.562 - 6CAP H80 189 1.156 3.403 -0.499 - 6CAP H81 190 1.291 3.307 -0.433 - 6CAP H82 191 1.129 3.239 -0.465 - 6CAP H83 192 1.114 3.277 -0.826 - 6CAP H84 193 1.038 3.365 -0.691 - 6CAP H85 194 1.052 3.193 -0.682 - 6CAP H86 195 1.315 3.091 -0.589 - 6CAP H87 196 1.279 3.100 -0.763 - 6CAP H88 197 1.423 3.179 -0.697 - 4.31476 4.31476 4.31476 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 75400.0 - 197 - 1TET C1 1 1.511 2.129 1.537 - 1TET O1 2 1.581 2.032 1.561 - 1TET C2 3 1.450 2.139 1.408 - 1TET C3 4 1.383 2.254 1.364 - 1TET C4 5 1.333 2.263 1.234 - 1TET C5 6 1.348 2.148 1.150 - 1TET C6 7 1.279 2.142 1.020 - 1TET C7 8 1.292 2.239 0.919 - 1TET C8 9 1.215 2.230 0.804 - 1TET C9 10 1.118 2.134 0.782 - 1TET O2 11 1.042 2.140 0.669 - 1TET C10 12 0.905 2.087 0.678 - 1TET C11 13 1.111 2.034 0.880 - 1TET C12 14 1.186 2.033 0.995 - 1TET C13 15 1.389 2.348 0.926 - 1TET C14 16 1.522 2.333 0.966 - 1TET C15 17 1.615 2.438 0.961 - 1TET C16 18 1.570 2.565 0.918 - 1TET C17 19 1.437 2.583 0.871 - 1TET C18 20 1.349 2.477 0.882 - 1TET C19 21 1.385 2.718 0.832 - 1TET N1 22 1.480 2.800 0.762 - 1TET C20 23 1.344 2.806 0.952 - 1TET C21 24 1.410 2.032 1.197 - 1TET C22 25 1.454 2.023 1.326 - 1TET H1 26 1.362 2.340 1.427 - 1TET H2 27 1.284 2.353 1.198 - 1TET H3 28 1.224 2.309 0.730 - 1TET H4 29 0.859 2.117 0.772 - 1TET H5 30 0.910 1.978 0.675 - 1TET H6 31 0.851 2.124 0.590 - 1TET H7 32 1.045 1.950 0.865 - 1TET H8 33 1.177 1.946 1.058 - 1TET H9 34 1.563 2.239 1.002 - 1TET H10 35 1.718 2.425 0.991 - 1TET H11 36 1.638 2.649 0.915 - 1TET H12 37 1.248 2.499 0.849 - 1TET H13 38 1.293 2.701 0.777 - 1TET H14 39 1.546 2.854 0.817 - 1TET H15 40 1.262 2.760 1.009 - 1TET H16 41 1.309 2.905 0.922 - 1TET H17 42 1.426 2.825 1.022 - 1TET H18 43 1.415 1.943 1.136 - 1TET H19 44 1.510 1.934 1.351 - 2TET C23 45 1.486 2.812 0.622 - 2TET O3 46 1.414 2.733 0.562 - 2TET C24 47 1.582 2.907 0.553 - 2TET C25 48 1.616 2.897 0.417 - 2TET C26 49 1.696 2.985 0.350 - 2TET C27 50 1.747 3.093 0.424 - 2TET C28 51 1.840 3.187 0.356 - 2TET C29 52 1.816 3.242 0.232 - 2TET C30 53 1.911 3.329 0.176 - 2TET C31 54 2.024 3.365 0.249 - 2TET O4 55 2.111 3.449 0.183 - 2TET C32 56 2.236 3.468 0.254 - 2TET C33 57 2.046 3.311 0.379 - 2TET C34 58 1.949 3.224 0.425 - 2TET C35 59 1.687 3.234 0.157 - 2TET C36 60 1.563 3.250 0.221 - 2TET C37 61 1.447 3.228 0.147 - 2TET C38 62 1.458 3.189 0.016 - 2TET C39 63 1.583 3.179 -0.049 - 2TET C40 64 1.696 3.199 0.023 - 2TET C41 65 1.592 3.131 -0.195 - 2TET N2 66 1.477 3.170 -0.277 - 2TET C42 67 1.606 2.983 -0.209 - 2TET C43 68 1.710 3.117 0.554 - 2TET C44 69 1.630 3.021 0.616 - 2TET H20 70 1.586 2.808 0.362 - 2TET H21 71 1.722 2.971 0.245 - 2TET H22 72 1.891 3.369 0.077 - 2TET H23 73 2.221 3.501 0.357 - 2TET H24 74 2.292 3.550 0.206 - 2TET H25 75 2.304 3.382 0.254 - 2TET H26 76 2.136 3.326 0.436 - 2TET H27 77 1.972 3.185 0.524 - 2TET H28 78 1.562 3.270 0.329 - 2TET H29 79 1.348 3.242 0.192 - 2TET H30 80 1.362 3.173 -0.031 - 2TET H31 81 1.789 3.177 -0.029 - 2TET H32 82 1.678 3.177 -0.244 - 2TET H33 83 1.436 3.091 -0.328 - 2TET H34 84 1.629 2.963 -0.314 - 2TET H35 85 1.522 2.924 -0.172 - 2TET H36 86 1.690 2.944 -0.151 - 2TET H37 87 1.737 3.211 0.599 - 2TET H38 88 1.601 3.048 0.717 - 3TET C45 89 1.448 3.298 -0.309 - 3TET O5 90 1.526 3.391 -0.285 - 3TET C46 91 1.325 3.321 -0.391 - 3TET C47 92 1.207 3.241 -0.384 - 3TET C48 93 1.098 3.256 -0.467 - 3TET C49 94 1.100 3.355 -0.563 - 3TET C50 95 0.978 3.386 -0.649 - 3TET C51 96 0.908 3.281 -0.711 - 3TET C52 97 0.783 3.310 -0.781 - 3TET C53 98 0.744 3.447 -0.789 - 3TET O6 99 0.631 3.468 -0.865 - 3TET C54 100 0.627 3.584 -0.935 - 3TET C55 101 0.817 3.552 -0.729 - 3TET C56 102 0.930 3.523 -0.655 - 3TET C57 103 0.945 3.137 -0.709 - 3TET C58 104 0.848 3.039 -0.687 - 3TET C59 105 0.877 2.907 -0.701 - 3TET C60 106 1.004 2.863 -0.728 - 3TET C61 107 1.110 2.957 -0.746 - 3TET C62 108 1.077 3.093 -0.740 - 3TET C63 109 1.244 2.906 -0.787 - 3TET N3 110 1.338 3.016 -0.782 - 3TET C64 111 1.242 2.849 -0.926 - 3TET C65 112 1.217 3.432 -0.576 - 3TET C66 113 1.322 3.423 -0.487 - 3TET H39 114 1.205 3.164 -0.308 - 3TET H40 115 1.003 3.204 -0.460 - 3TET H41 116 0.718 3.237 -0.828 - 3TET H42 117 0.596 3.665 -0.868 - 3TET H43 118 0.559 3.582 -1.021 - 3TET H44 119 0.723 3.601 -0.985 - 3TET H45 120 0.788 3.656 -0.735 - 3TET H46 121 0.974 3.601 -0.595 - 3TET H47 122 0.746 3.059 -0.656 - 3TET H48 123 0.795 2.836 -0.697 - 3TET H49 124 1.015 2.756 -0.745 - 3TET H50 125 1.153 3.167 -0.758 - 3TET H51 126 1.282 2.822 -0.729 - 3TET H52 127 1.373 3.062 -0.867 - 3TET H53 128 1.337 2.797 -0.940 - 3TET H54 129 1.230 2.928 -1.001 - 3TET H55 130 1.161 2.776 -0.939 - 3TET H56 131 1.218 3.521 -0.639 - 3TET H57 132 1.415 3.477 -0.496 - 4TET C67 133 1.415 3.044 -0.669 - 4TET O7 134 1.394 2.974 -0.571 - 4TET C68 135 1.518 3.151 -0.668 - 4TET C69 136 1.638 3.140 -0.593 - 4TET C70 137 1.728 3.250 -0.581 - 4TET C71 138 1.695 3.374 -0.645 - 4TET C72 139 1.788 3.489 -0.646 - 4TET C73 140 1.843 3.552 -0.758 - 4TET C74 141 1.933 3.660 -0.739 - 4TET C75 142 1.971 3.708 -0.613 - 4TET O8 143 2.061 3.815 -0.605 - 4TET C76 144 2.059 3.888 -0.481 - 4TET C77 145 1.911 3.644 -0.502 - 4TET C78 146 1.822 3.538 -0.517 - 4TET C79 147 1.825 3.499 -0.894 - 4TET C80 148 1.808 3.592 -1.000 - 4TET C81 149 1.807 3.545 -1.134 - 4TET C82 150 1.797 3.405 -1.156 - 4TET C83 151 1.807 3.313 -1.047 - 4TET C84 152 1.830 3.366 -0.919 - 4TET C85 153 1.803 3.164 -1.069 - 4TET N4 154 1.675 3.119 -1.016 - 4TET C86 155 1.919 3.084 -1.010 - 4TET C87 156 1.579 3.379 -0.724 - 4TET C88 157 1.495 3.269 -0.736 - 4TET H58 158 1.659 3.046 -0.544 - 4TET H59 159 1.823 3.235 -0.530 - 4TET H60 160 1.988 3.705 -0.821 - 4TET H61 161 2.128 3.850 -0.405 - 4TET H62 162 1.962 3.890 -0.432 - 4TET H63 163 2.089 3.990 -0.506 - 4TET H64 164 1.946 3.677 -0.404 - 4TET H65 165 1.769 3.499 -0.430 - 4TET H66 166 1.801 3.698 -0.977 - 4TET H67 167 1.802 3.625 -1.208 - 4TET H68 168 1.782 3.360 -1.254 - 4TET H69 169 1.841 3.293 -0.840 - 4TET H70 170 1.807 3.130 -1.173 - 4TET H71 171 1.669 3.081 -0.920 - 4TET H72 172 1.936 2.987 -1.056 - 4TET H73 173 1.906 3.066 -0.902 - 4TET H74 174 2.008 3.144 -1.025 - 4TET H75 175 1.570 3.474 -0.776 - 4TET H76 176 1.407 3.278 -0.799 - 5CAP C89 177 1.573 2.237 1.737 - 5CAP O9 178 1.504 2.241 1.612 - 5CAP H77 179 1.552 2.330 1.791 - 5CAP H78 180 1.681 2.230 1.720 - 5CAP H79 181 1.546 2.150 1.796 - 6CAP C90 182 1.362 3.330 -1.205 - 6CAP C91 183 1.443 3.224 -1.280 - 6CAP C92 184 1.504 3.287 -1.402 - 6CAP C93 185 1.351 3.107 -1.324 - 6CAP O10 186 1.565 3.188 -1.208 - 6CAP C94 187 1.560 3.137 -1.084 - 6CAP O11 188 1.458 3.107 -1.019 - 6CAP H80 189 1.288 3.374 -1.272 - 6CAP H81 190 1.425 3.412 -1.166 - 6CAP H82 191 1.306 3.290 -1.120 - 6CAP H83 192 1.428 3.328 -1.469 - 6CAP H84 193 1.550 3.205 -1.457 - 6CAP H85 194 1.574 3.368 -1.382 - 6CAP H86 195 1.324 3.045 -1.237 - 6CAP H87 196 1.268 3.144 -1.385 - 6CAP H88 197 1.404 3.041 -1.393 - 4.31642 4.31642 4.31642 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 75800.0 - 197 - 1TET C1 1 0.965 1.969 0.308 - 1TET O1 2 0.999 1.893 0.219 - 1TET C2 3 1.073 2.048 0.376 - 1TET C3 4 1.205 2.039 0.332 - 1TET C4 5 1.307 2.079 0.417 - 1TET C5 6 1.276 2.135 0.544 - 1TET C6 7 1.391 2.177 0.629 - 1TET C7 8 1.407 2.305 0.693 - 1TET C8 9 1.512 2.323 0.791 - 1TET C9 10 1.608 2.224 0.818 - 1TET O2 11 1.714 2.253 0.900 - 1TET C10 12 1.768 2.139 0.971 - 1TET C11 13 1.596 2.103 0.749 - 1TET C12 14 1.493 2.082 0.659 - 1TET C13 15 1.323 2.421 0.661 - 1TET C14 16 1.274 2.508 0.760 - 1TET C15 17 1.188 2.610 0.728 - 1TET C16 18 1.157 2.647 0.598 - 1TET C17 19 1.206 2.569 0.495 - 1TET C18 20 1.289 2.453 0.529 - 1TET C19 21 1.173 2.586 0.350 - 1TET N1 22 1.215 2.720 0.322 - 1TET C20 23 1.030 2.567 0.317 - 1TET C21 24 1.146 2.146 0.590 - 1TET C22 25 1.039 2.103 0.504 - 1TET H1 26 1.233 1.997 0.234 - 1TET H2 27 1.410 2.062 0.389 - 1TET H3 28 1.534 2.422 0.830 - 1TET H4 29 1.686 2.078 1.009 - 1TET H5 30 1.823 2.170 1.060 - 1TET H6 31 1.840 2.086 0.907 - 1TET H7 32 1.660 2.020 0.772 - 1TET H8 33 1.483 1.984 0.612 - 1TET H9 34 1.302 2.483 0.862 - 1TET H10 35 1.154 2.670 0.811 - 1TET H11 36 1.079 2.722 0.583 - 1TET H12 37 1.330 2.394 0.448 - 1TET H13 38 1.227 2.512 0.289 - 1TET H14 39 1.149 2.795 0.344 - 1TET H15 40 0.989 2.475 0.360 - 1TET H16 41 1.001 2.554 0.213 - 1TET H17 42 0.977 2.655 0.354 - 1TET H18 43 1.122 2.179 0.690 - 1TET H19 44 0.937 2.108 0.541 - 2TET C23 45 1.322 2.755 0.242 - 2TET O3 46 1.391 2.664 0.193 - 2TET C24 47 1.353 2.891 0.204 - 2TET C25 48 1.416 2.919 0.079 - 2TET C26 49 1.460 3.049 0.057 - 2TET C27 50 1.437 3.152 0.149 - 2TET C28 51 1.487 3.293 0.131 - 2TET C29 52 1.405 3.405 0.154 - 2TET C30 53 1.461 3.530 0.131 - 2TET C31 54 1.591 3.546 0.084 - 2TET O4 55 1.653 3.663 0.057 - 2TET C32 56 1.587 3.781 0.098 - 2TET C33 57 1.668 3.432 0.066 - 2TET C34 58 1.617 3.306 0.088 - 2TET C35 59 1.269 3.411 0.208 - 2TET C36 60 1.236 3.478 0.329 - 2TET C37 61 1.112 3.466 0.395 - 2TET C38 62 1.019 3.376 0.342 - 2TET C39 63 1.042 3.309 0.222 - 2TET C40 64 1.170 3.323 0.161 - 2TET C41 65 0.934 3.210 0.171 - 2TET N2 66 0.988 3.126 0.072 - 2TET C42 67 0.827 3.295 0.108 - 2TET C43 68 1.369 3.116 0.271 - 2TET C44 69 1.329 2.988 0.301 - 2TET H20 70 1.451 2.846 0.007 - 2TET H21 71 1.513 3.070 -0.034 - 2TET H22 72 1.392 3.614 0.132 - 2TET H23 73 1.661 3.860 0.110 - 2TET H24 74 1.542 3.767 0.197 - 2TET H25 75 1.513 3.820 0.028 - 2TET H26 76 1.774 3.441 0.039 - 2TET H27 77 1.681 3.221 0.072 - 2TET H28 78 1.310 3.547 0.367 - 2TET H29 79 1.085 3.534 0.476 - 2TET H30 80 0.925 3.352 0.390 - 2TET H31 81 1.194 3.271 0.068 - 2TET H32 82 0.881 3.156 0.249 - 2TET H33 83 0.966 3.149 -0.026 - 2TET H34 84 0.758 3.231 0.051 - 2TET H35 85 0.875 3.364 0.038 - 2TET H36 86 0.776 3.352 0.185 - 2TET H37 87 1.365 3.196 0.345 - 2TET H38 88 1.293 2.966 0.401 - 3TET C45 89 1.025 2.994 0.094 - 3TET O5 90 1.018 2.937 0.199 - 3TET C46 91 1.059 2.910 -0.031 - 3TET C47 92 1.095 2.969 -0.150 - 3TET C48 93 1.141 2.889 -0.253 - 3TET C49 94 1.156 2.751 -0.243 - 3TET C50 95 1.196 2.675 -0.362 - 3TET C51 96 1.292 2.711 -0.459 - 3TET C52 97 1.308 2.629 -0.572 - 3TET C53 98 1.247 2.503 -0.580 - 3TET O6 99 1.283 2.429 -0.689 - 3TET C54 100 1.180 2.358 -0.760 - 3TET C55 101 1.160 2.466 -0.480 - 3TET C56 102 1.127 2.551 -0.380 - 3TET C57 103 1.382 2.821 -0.437 - 3TET C58 104 1.454 2.833 -0.317 - 3TET C59 105 1.553 2.929 -0.308 - 3TET C60 106 1.575 3.028 -0.409 - 3TET C61 107 1.509 3.012 -0.537 - 3TET C62 108 1.418 2.902 -0.547 - 3TET C63 109 1.523 3.109 -0.657 - 3TET N3 110 1.652 3.181 -0.642 - 3TET C64 111 1.406 3.201 -0.658 - 3TET C65 112 1.121 2.691 -0.123 - 3TET C66 113 1.081 2.771 -0.015 - 3TET H39 114 1.092 3.077 -0.163 - 3TET H40 115 1.164 2.937 -0.348 - 3TET H41 116 1.377 2.658 -0.652 - 3TET H42 117 1.176 2.257 -0.718 - 3TET H43 118 1.193 2.354 -0.868 - 3TET H44 119 1.080 2.400 -0.743 - 3TET H45 120 1.115 2.367 -0.482 - 3TET H46 121 1.048 2.513 -0.316 - 3TET H47 122 1.435 2.764 -0.235 - 3TET H48 123 1.606 2.938 -0.214 - 3TET H49 124 1.650 3.107 -0.396 - 3TET H50 125 1.371 2.892 -0.645 - 3TET H51 126 1.517 3.050 -0.750 - 3TET H52 127 1.649 3.277 -0.607 - 3TET H53 128 1.310 3.155 -0.688 - 3TET H54 129 1.426 3.278 -0.733 - 3TET H55 130 1.392 3.250 -0.562 - 3TET H56 131 1.136 2.585 -0.102 - 3TET H57 132 1.060 2.723 0.080 - 4TET C67 133 1.770 3.133 -0.694 - 4TET O7 134 1.766 3.031 -0.762 - 4TET C68 135 1.891 3.212 -0.668 - 4TET C69 136 2.010 3.182 -0.732 - 4TET C70 137 2.127 3.266 -0.711 - 4TET C71 138 2.114 3.377 -0.627 - 4TET C72 139 2.234 3.462 -0.611 - 4TET C73 140 2.224 3.608 -0.616 - 4TET C74 141 2.330 3.688 -0.581 - 4TET C75 142 2.456 3.631 -0.547 - 4TET O8 143 2.553 3.713 -0.502 - 4TET C76 144 2.681 3.704 -0.556 - 4TET C77 145 2.467 3.496 -0.550 - 4TET C78 146 2.362 3.408 -0.579 - 4TET C79 147 2.094 3.680 -0.632 - 4TET C80 148 2.056 3.776 -0.538 - 4TET C81 149 1.937 3.854 -0.565 - 4TET C82 150 1.851 3.822 -0.671 - 4TET C83 151 1.888 3.713 -0.752 - 4TET C84 152 2.009 3.648 -0.738 - 4TET C85 153 1.793 3.672 -0.864 - 4TET N4 154 1.720 3.556 -0.808 - 4TET C86 155 1.850 3.635 -1.001 - 4TET C87 156 1.995 3.395 -0.553 - 4TET C88 157 1.882 3.316 -0.574 - 4TET H58 158 2.015 3.106 -0.810 - 4TET H59 159 2.217 3.250 -0.771 - 4TET H60 160 2.319 3.796 -0.577 - 4TET H61 161 2.682 3.638 -0.642 - 4TET H62 162 2.751 3.664 -0.481 - 4TET H63 163 2.723 3.803 -0.570 - 4TET H64 164 2.557 3.440 -0.525 - 4TET H65 165 2.374 3.301 -0.568 - 4TET H66 166 2.108 3.789 -0.444 - 4TET H67 167 1.911 3.932 -0.495 - 4TET H68 168 1.761 3.883 -0.678 - 4TET H69 169 2.027 3.565 -0.806 - 4TET H70 170 1.724 3.753 -0.887 - 4TET H71 171 1.776 3.481 -0.768 - 4TET H72 172 1.773 3.623 -1.077 - 4TET H73 173 1.901 3.539 -0.989 - 4TET H74 174 1.925 3.711 -1.024 - 4TET H75 175 1.997 3.483 -0.490 - 4TET H76 176 1.786 3.334 -0.525 - 5CAP C89 177 0.742 1.902 0.288 - 5CAP O9 178 0.838 1.990 0.353 - 5CAP H77 179 0.651 1.898 0.350 - 5CAP H78 180 0.788 1.804 0.273 - 5CAP H79 181 0.719 1.934 0.187 - 6CAP C90 182 1.464 3.727 -0.497 - 6CAP C91 183 1.431 3.735 -0.647 - 6CAP C92 184 1.405 3.879 -0.685 - 6CAP C93 185 1.309 3.642 -0.684 - 6CAP O10 186 1.550 3.713 -0.731 - 6CAP C94 187 1.612 3.588 -0.728 - 6CAP O11 188 1.569 3.490 -0.674 - 6CAP H80 189 1.531 3.810 -0.472 - 6CAP H81 190 1.519 3.635 -0.473 - 6CAP H82 191 1.371 3.726 -0.438 - 6CAP H83 192 1.318 3.925 -0.637 - 6CAP H84 193 1.395 3.886 -0.794 - 6CAP H85 194 1.486 3.946 -0.658 - 6CAP H86 195 1.318 3.542 -0.641 - 6CAP H87 196 1.220 3.694 -0.645 - 6CAP H88 197 1.307 3.630 -0.793 - 4.32937 4.32937 4.32937 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76400.0 - 197 - 1TET C1 1 1.146 2.701 0.952 - 1TET O1 2 1.142 2.822 0.935 - 1TET C2 3 1.062 2.612 0.874 - 1TET C3 4 0.934 2.653 0.827 - 1TET C4 5 0.865 2.571 0.741 - 1TET C5 6 0.909 2.443 0.705 - 1TET C6 7 0.834 2.349 0.610 - 1TET C7 8 0.898 2.259 0.520 - 1TET C8 9 0.824 2.169 0.451 - 1TET C9 10 0.689 2.142 0.477 - 1TET O2 11 0.633 2.035 0.417 - 1TET C10 12 0.493 2.027 0.389 - 1TET C11 13 0.625 2.232 0.558 - 1TET C12 14 0.695 2.335 0.629 - 1TET C13 15 1.038 2.259 0.488 - 1TET C14 16 1.109 2.140 0.488 - 1TET C15 17 1.245 2.142 0.455 - 1TET C16 18 1.308 2.261 0.407 - 1TET C17 19 1.237 2.385 0.412 - 1TET C18 20 1.107 2.377 0.458 - 1TET C19 21 1.296 2.519 0.383 - 1TET N1 22 1.401 2.518 0.280 - 1TET C20 23 1.353 2.572 0.512 - 1TET C21 24 1.027 2.406 0.766 - 1TET C22 25 1.112 2.488 0.839 - 1TET H1 26 0.892 2.749 0.849 - 1TET H2 27 0.779 2.617 0.692 - 1TET H3 28 0.870 2.105 0.376 - 1TET H4 29 0.434 1.999 0.478 - 1TET H5 30 0.476 1.946 0.317 - 1TET H6 31 0.446 2.115 0.344 - 1TET H7 32 0.518 2.228 0.577 - 1TET H8 33 0.637 2.393 0.700 - 1TET H9 34 1.060 2.049 0.524 - 1TET H10 35 1.305 2.053 0.465 - 1TET H11 36 1.414 2.258 0.383 - 1TET H12 37 1.047 2.468 0.468 - 1TET H13 38 1.217 2.585 0.350 - 1TET H14 39 1.499 2.525 0.305 - 1TET H15 40 1.273 2.574 0.588 - 1TET H16 41 1.397 2.672 0.502 - 1TET H17 42 1.428 2.504 0.551 - 1TET H18 43 1.058 2.303 0.757 - 1TET H19 44 1.205 2.448 0.879 - 2TET C23 45 1.371 2.561 0.152 - 2TET O3 46 1.254 2.586 0.123 - 2TET C24 47 1.483 2.603 0.060 - 2TET C25 48 1.465 2.700 -0.041 - 2TET C26 49 1.574 2.725 -0.137 - 2TET C27 50 1.698 2.657 -0.120 - 2TET C28 51 1.807 2.687 -0.212 - 2TET C29 52 1.942 2.697 -0.162 - 2TET C30 53 2.045 2.718 -0.261 - 2TET C31 54 2.019 2.733 -0.398 - 2TET O4 55 2.111 2.758 -0.497 - 2TET C32 56 2.223 2.832 -0.462 - 2TET C33 57 1.889 2.725 -0.444 - 2TET C34 58 1.787 2.693 -0.353 - 2TET C35 59 1.970 2.684 -0.016 - 2TET C36 60 2.070 2.585 0.028 - 2TET C37 61 2.100 2.564 0.160 - 2TET C38 62 2.034 2.639 0.254 - 2TET C39 63 1.942 2.741 0.219 - 2TET C40 64 1.919 2.766 0.084 - 2TET C41 65 1.877 2.832 0.326 - 2TET N2 66 1.760 2.896 0.278 - 2TET C42 67 1.982 2.925 0.384 - 2TET C43 68 1.705 2.555 -0.031 - 2TET C44 69 1.596 2.519 0.054 - 2TET H20 70 1.371 2.754 -0.053 - 2TET H21 71 1.550 2.792 -0.218 - 2TET H22 72 2.150 2.716 -0.227 - 2TET H23 73 2.285 2.854 -0.549 - 2TET H24 74 2.290 2.782 -0.390 - 2TET H25 75 2.185 2.922 -0.414 - 2TET H26 76 1.873 2.725 -0.550 - 2TET H27 77 1.687 2.683 -0.395 - 2TET H28 78 2.112 2.516 -0.046 - 2TET H29 79 2.156 2.480 0.199 - 2TET H30 80 2.058 2.619 0.358 - 2TET H31 81 1.845 2.838 0.052 - 2TET H32 82 1.851 2.764 0.408 - 2TET H33 83 1.773 2.986 0.232 - 2TET H34 84 2.062 2.858 0.418 - 2TET H35 85 1.947 2.979 0.473 - 2TET H36 86 2.010 2.997 0.307 - 2TET H37 87 1.790 2.488 -0.022 - 2TET H38 88 1.616 2.435 0.121 - 3TET C45 89 1.630 2.846 0.281 - 3TET O5 90 1.613 2.743 0.341 - 3TET C46 91 1.518 2.932 0.235 - 3TET C47 92 1.539 3.054 0.178 - 3TET C48 93 1.432 3.138 0.143 - 3TET C49 94 1.300 3.098 0.159 - 3TET C50 95 1.190 3.185 0.135 - 3TET C51 96 1.182 3.276 0.023 - 3TET C52 97 1.097 3.386 0.024 - 3TET C53 98 1.000 3.398 0.127 - 3TET O6 99 0.910 3.502 0.120 - 3TET C54 100 0.841 3.545 0.237 - 3TET C55 101 0.997 3.302 0.228 - 3TET C56 102 1.088 3.199 0.233 - 3TET C57 103 1.265 3.260 -0.095 - 3TET C58 104 1.272 3.139 -0.160 - 3TET C59 105 1.369 3.127 -0.262 - 3TET C60 106 1.445 3.240 -0.304 - 3TET C61 107 1.439 3.358 -0.233 - 3TET C62 108 1.346 3.370 -0.126 - 3TET C63 109 1.538 3.467 -0.272 - 3TET N3 110 1.521 3.501 -0.411 - 3TET C64 111 1.683 3.424 -0.255 - 3TET C65 112 1.281 2.977 0.227 - 3TET C66 113 1.386 2.891 0.260 - 3TET H39 114 1.639 3.097 0.172 - 3TET H40 115 1.454 3.238 0.106 - 3TET H41 116 1.109 3.460 -0.055 - 3TET H42 117 0.787 3.458 0.276 - 3TET H43 118 0.758 3.613 0.218 - 3TET H44 119 0.912 3.591 0.306 - 3TET H45 120 0.923 3.312 0.306 - 3TET H46 121 1.082 3.144 0.326 - 3TET H47 122 1.213 3.050 -0.140 - 3TET H48 123 1.377 3.037 -0.322 - 3TET H49 124 1.517 3.229 -0.384 - 3TET H50 125 1.341 3.462 -0.070 - 3TET H51 126 1.517 3.549 -0.202 - 3TET H52 127 1.587 3.463 -0.480 - 3TET H53 128 1.700 3.376 -0.158 - 3TET H54 129 1.746 3.513 -0.264 - 3TET H55 130 1.714 3.353 -0.333 - 3TET H56 131 1.179 2.944 0.247 - 3TET H57 132 1.370 2.792 0.302 - 4TET C67 133 1.443 3.601 -0.449 - 4TET O7 134 1.373 3.659 -0.368 - 4TET C68 135 1.423 3.627 -0.596 - 4TET C69 136 1.363 3.745 -0.641 - 4TET C70 137 1.340 3.770 -0.776 - 4TET C71 138 1.376 3.674 -0.876 - 4TET C72 139 1.351 3.708 -1.014 - 4TET C73 140 1.448 3.699 -1.118 - 4TET C74 141 1.414 3.722 -1.254 - 4TET C75 142 1.283 3.750 -1.297 - 4TET O8 143 1.250 3.790 -1.426 - 4TET C76 144 1.332 3.736 -1.533 - 4TET C77 145 1.191 3.766 -1.197 - 4TET C78 146 1.226 3.735 -1.060 - 4TET C79 147 1.591 3.662 -1.093 - 4TET C80 148 1.656 3.559 -1.174 - 4TET C81 149 1.781 3.506 -1.149 - 4TET C82 150 1.845 3.549 -1.033 - 4TET C83 151 1.793 3.655 -0.950 - 4TET C84 152 1.665 3.709 -0.981 - 4TET C85 153 1.874 3.709 -0.829 - 4TET N4 154 1.819 3.653 -0.706 - 4TET C86 155 1.881 3.862 -0.820 - 4TET C87 156 1.443 3.553 -0.835 - 4TET C88 157 1.469 3.537 -0.692 - 4TET H58 158 1.321 3.822 -0.576 - 4TET H59 159 1.292 3.864 -0.801 - 4TET H60 160 1.494 3.709 -1.327 - 4TET H61 161 1.435 3.774 -1.531 - 4TET H62 162 1.286 3.763 -1.629 - 4TET H63 163 1.345 3.627 -1.535 - 4TET H64 164 1.088 3.794 -1.219 - 4TET H65 165 1.147 3.742 -0.985 - 4TET H66 166 1.599 3.522 -1.258 - 4TET H67 167 1.823 3.427 -1.211 - 4TET H68 168 1.936 3.498 -1.002 - 4TET H69 169 1.621 3.781 -0.913 - 4TET H70 170 1.979 3.681 -0.839 - 4TET H71 171 1.730 3.685 -0.668 - 4TET H72 172 1.956 3.882 -0.744 - 4TET H73 173 1.782 3.905 -0.804 - 4TET H74 174 1.905 3.908 -0.916 - 4TET H75 175 1.476 3.475 -0.903 - 4TET H76 176 1.510 3.442 -0.657 - 5CAP C89 177 1.338 2.715 1.097 - 5CAP O9 178 1.232 2.639 1.037 - 5CAP H77 179 1.395 2.763 1.016 - 5CAP H78 180 1.396 2.648 1.162 - 5CAP H79 181 1.295 2.798 1.153 - 6CAP C90 182 1.924 3.230 -0.670 - 6CAP C91 183 2.013 3.352 -0.635 - 6CAP C92 184 2.144 3.311 -0.703 - 6CAP C93 185 2.040 3.353 -0.481 - 6CAP O10 186 1.971 3.472 -0.700 - 6CAP C94 187 1.855 3.535 -0.652 - 6CAP O11 188 1.782 3.496 -0.559 - 6CAP H80 189 1.971 3.134 -0.643 - 6CAP H81 190 1.894 3.222 -0.775 - 6CAP H82 191 1.826 3.235 -0.620 - 6CAP H83 192 2.173 3.212 -0.667 - 6CAP H84 193 2.229 3.377 -0.685 - 6CAP H85 194 2.131 3.307 -0.812 - 6CAP H86 195 1.949 3.372 -0.424 - 6CAP H87 196 2.066 3.255 -0.441 - 6CAP H88 197 2.119 3.425 -0.457 - 4.33240 4.33240 4.33240 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76600.0 - 197 - 1TET C1 1 1.695 2.261 0.737 - 1TET O1 2 1.768 2.197 0.813 - 1TET C2 3 1.561 2.310 0.784 - 1TET C3 4 1.517 2.276 0.913 - 1TET C4 5 1.389 2.302 0.953 - 1TET C5 6 1.306 2.370 0.862 - 1TET C6 7 1.167 2.395 0.908 - 1TET C7 8 1.100 2.521 0.899 - 1TET C8 9 0.962 2.525 0.927 - 1TET C9 10 0.890 2.410 0.974 - 1TET O2 11 0.758 2.405 1.008 - 1TET C10 12 0.671 2.511 0.966 - 1TET C11 13 0.962 2.287 0.985 - 1TET C12 14 1.097 2.287 0.952 - 1TET C13 15 1.172 2.644 0.855 - 1TET C14 16 1.112 2.742 0.769 - 1TET C15 17 1.179 2.861 0.734 - 1TET C16 18 1.302 2.893 0.800 - 1TET C17 19 1.364 2.798 0.880 - 1TET C18 20 1.298 2.673 0.904 - 1TET C19 21 1.497 2.839 0.951 - 1TET N1 22 1.594 2.794 0.853 - 1TET C20 23 1.524 2.781 1.088 - 1TET C21 24 1.350 2.399 0.733 - 1TET C22 25 1.476 2.370 0.693 - 1TET H1 26 1.585 2.228 0.982 - 1TET H2 27 1.360 2.282 1.055 - 1TET H3 28 0.909 2.619 0.917 - 1TET H4 29 0.694 2.603 1.022 - 1TET H5 30 0.566 2.485 0.979 - 1TET H6 31 0.685 2.530 0.859 - 1TET H7 32 0.918 2.194 1.020 - 1TET H8 33 1.144 2.190 0.945 - 1TET H9 34 1.018 2.717 0.720 - 1TET H10 35 1.131 2.932 0.667 - 1TET H11 36 1.339 2.993 0.780 - 1TET H12 37 1.347 2.611 0.979 - 1TET H13 38 1.490 2.948 0.957 - 1TET H14 39 1.605 2.693 0.848 - 1TET H15 40 1.430 2.758 1.139 - 1TET H16 41 1.590 2.839 1.153 - 1TET H17 42 1.572 2.684 1.072 - 1TET H18 43 1.279 2.450 0.669 - 1TET H19 44 1.511 2.379 0.591 - 2TET C23 45 1.632 2.868 0.747 - 2TET O3 46 1.605 2.989 0.749 - 2TET C24 47 1.718 2.814 0.636 - 2TET C25 48 1.716 2.679 0.603 - 2TET C26 49 1.799 2.636 0.500 - 2TET C27 50 1.878 2.724 0.427 - 2TET C28 51 1.972 2.684 0.325 - 2TET C29 52 1.979 2.733 0.196 - 2TET C30 53 2.073 2.686 0.103 - 2TET C31 54 2.162 2.580 0.136 - 2TET O4 55 2.253 2.518 0.057 - 2TET C32 56 2.233 2.522 -0.084 - 2TET C33 57 2.153 2.525 0.264 - 2TET C34 58 2.057 2.575 0.358 - 2TET C35 59 1.895 2.844 0.144 - 2TET C36 60 1.955 2.962 0.091 - 2TET C37 61 1.874 3.073 0.056 - 2TET C38 62 1.738 3.066 0.066 - 2TET C39 63 1.678 2.956 0.120 - 2TET C40 64 1.752 2.848 0.163 - 2TET C41 65 1.525 2.946 0.138 - 2TET N2 66 1.464 2.949 0.005 - 2TET C42 67 1.462 3.056 0.221 - 2TET C43 68 1.870 2.863 0.457 - 2TET C44 69 1.800 2.910 0.563 - 2TET H20 70 1.647 2.613 0.654 - 2TET H21 71 1.799 2.532 0.468 - 2TET H22 72 2.075 2.730 0.004 - 2TET H23 73 2.251 2.622 -0.123 - 2TET H24 74 2.129 2.496 -0.105 - 2TET H25 75 2.295 2.445 -0.132 - 2TET H26 76 2.207 2.433 0.279 - 2TET H27 77 2.051 2.529 0.456 - 2TET H28 78 2.063 2.965 0.081 - 2TET H29 79 1.924 3.157 0.008 - 2TET H30 80 1.676 3.150 0.036 - 2TET H31 81 1.707 2.761 0.210 - 2TET H32 82 1.512 2.852 0.193 - 2TET H33 83 1.489 3.033 -0.048 - 2TET H34 84 1.355 3.036 0.218 - 2TET H35 85 1.479 3.153 0.172 - 2TET H36 86 1.498 3.067 0.324 - 2TET H37 87 1.936 2.930 0.402 - 2TET H38 88 1.803 3.017 0.583 - 3TET C45 89 1.344 2.891 -0.027 - 3TET O5 90 1.288 2.820 0.053 - 3TET C46 91 1.298 2.902 -0.167 - 3TET C47 92 1.374 2.963 -0.266 - 3TET C48 93 1.324 2.989 -0.390 - 3TET C49 94 1.202 2.934 -0.431 - 3TET C50 95 1.147 2.958 -0.564 - 3TET C51 96 1.223 2.945 -0.681 - 3TET C52 97 1.164 2.987 -0.797 - 3TET C53 98 1.027 3.027 -0.807 - 3TET O6 99 0.974 3.042 -0.930 - 3TET C54 100 0.830 3.035 -0.946 - 3TET C55 101 0.952 3.042 -0.689 - 3TET C56 102 1.012 3.003 -0.570 - 3TET C57 103 1.366 2.897 -0.683 - 3TET C58 104 1.405 2.775 -0.631 - 3TET C59 105 1.542 2.738 -0.625 - 3TET C60 106 1.634 2.826 -0.692 - 3TET C61 107 1.592 2.944 -0.750 - 3TET C62 108 1.456 2.979 -0.747 - 3TET C63 109 1.693 3.040 -0.815 - 3TET N3 110 1.664 3.178 -0.785 - 3TET C64 111 1.694 3.023 -0.968 - 3TET C65 112 1.126 2.868 -0.336 - 3TET C66 113 1.166 2.855 -0.203 - 3TET H39 114 1.479 2.992 -0.251 - 3TET H40 115 1.385 3.040 -0.462 - 3TET H41 116 1.222 2.971 -0.889 - 3TET H42 117 0.805 3.035 -1.052 - 3TET H43 118 0.781 3.116 -0.890 - 3TET H44 119 0.802 2.938 -0.904 - 3TET H45 120 0.851 3.079 -0.678 - 3TET H46 121 0.947 3.009 -0.484 - 3TET H47 122 1.330 2.715 -0.580 - 3TET H48 123 1.586 2.643 -0.595 - 3TET H49 124 1.739 2.801 -0.705 - 3TET H50 125 1.421 3.072 -0.792 - 3TET H51 126 1.791 3.010 -0.776 - 3TET H52 127 1.569 3.213 -0.802 - 3TET H53 128 1.708 2.920 -0.999 - 3TET H54 129 1.774 3.087 -1.009 - 3TET H55 130 1.594 3.053 -1.002 - 3TET H56 131 1.031 2.821 -0.359 - 3TET H57 132 1.100 2.810 -0.130 - 4TET C67 133 1.751 3.283 -0.773 - 4TET O7 134 1.872 3.260 -0.780 - 4TET C68 135 1.696 3.417 -0.731 - 4TET C69 136 1.792 3.518 -0.715 - 4TET C70 137 1.750 3.646 -0.674 - 4TET C71 138 1.617 3.674 -0.638 - 4TET C72 139 1.581 3.805 -0.589 - 4TET C73 140 1.476 3.877 -0.646 - 4TET C74 141 1.433 3.997 -0.576 - 4TET C75 142 1.500 4.049 -0.469 - 4TET O8 143 1.447 4.168 -0.414 - 4TET C76 144 1.528 4.231 -0.314 - 4TET C77 145 1.617 3.985 -0.429 - 4TET C78 146 1.656 3.862 -0.487 - 4TET C79 147 1.401 3.826 -0.764 - 4TET C80 148 1.259 3.834 -0.773 - 4TET C81 149 1.198 3.795 -0.894 - 4TET C82 150 1.270 3.737 -0.997 - 4TET C83 151 1.409 3.732 -0.989 - 4TET C84 152 1.473 3.782 -0.877 - 4TET C85 153 1.487 3.676 -1.105 - 4TET N4 154 1.536 3.550 -1.056 - 4TET C86 155 1.610 3.764 -1.145 - 4TET C87 156 1.527 3.565 -0.647 - 4TET C88 157 1.567 3.442 -0.688 - 4TET H58 158 1.896 3.505 -0.747 - 4TET H59 159 1.829 3.720 -0.675 - 4TET H60 160 1.339 4.043 -0.609 - 4TET H61 161 1.470 4.314 -0.273 - 4TET H62 162 1.623 4.269 -0.352 - 4TET H63 163 1.548 4.160 -0.234 - 4TET H64 164 1.687 4.010 -0.350 - 4TET H65 165 1.744 3.808 -0.455 - 4TET H66 166 1.199 3.877 -0.694 - 4TET H67 167 1.090 3.807 -0.904 - 4TET H68 168 1.214 3.710 -1.086 - 4TET H69 169 1.582 3.794 -0.871 - 4TET H70 170 1.431 3.668 -1.199 - 4TET H71 171 1.627 3.543 -1.011 - 4TET H72 172 1.587 3.858 -1.197 - 4TET H73 173 1.672 3.707 -1.215 - 4TET H74 174 1.672 3.789 -1.057 - 4TET H75 175 1.427 3.577 -0.604 - 4TET H76 176 1.495 3.361 -0.682 - 5CAP C89 177 1.847 2.245 0.565 - 5CAP O9 178 1.738 2.314 0.619 - 5CAP H77 179 1.912 2.316 0.514 - 5CAP H78 180 1.812 2.177 0.486 - 5CAP H79 181 1.913 2.196 0.637 - 6CAP C90 182 1.098 3.364 -1.098 - 6CAP C91 183 1.226 3.330 -1.034 - 6CAP C92 184 1.278 3.198 -1.093 - 6CAP C93 185 1.222 3.314 -0.882 - 6CAP O10 186 1.315 3.438 -1.073 - 6CAP C94 187 1.452 3.437 -1.042 - 6CAP O11 188 1.508 3.339 -0.999 - 6CAP H80 189 1.072 3.464 -1.063 - 6CAP H81 190 1.021 3.288 -1.084 - 6CAP H82 191 1.117 3.369 -1.206 - 6CAP H83 192 1.193 3.130 -1.101 - 6CAP H84 193 1.356 3.145 -1.036 - 6CAP H85 194 1.322 3.214 -1.190 - 6CAP H86 195 1.119 3.288 -0.853 - 6CAP H87 196 1.289 3.238 -0.843 - 6CAP H88 197 1.245 3.410 -0.834 - 4.32211 4.32211 4.32211 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 77200.0 - 197 - 1TET C1 1 0.959 2.130 0.313 - 1TET O1 2 0.943 2.140 0.192 - 1TET C2 3 0.997 2.242 0.399 - 1TET C3 4 1.037 2.230 0.533 - 1TET C4 5 1.056 2.344 0.611 - 1TET C5 6 1.033 2.473 0.559 - 1TET C6 7 1.029 2.581 0.654 - 1TET C7 8 1.102 2.706 0.632 - 1TET C8 9 1.088 2.801 0.726 - 1TET C9 10 1.019 2.793 0.849 - 1TET O2 11 1.008 2.906 0.927 - 1TET C10 12 0.915 2.899 1.037 - 1TET C11 13 0.955 2.670 0.874 - 1TET C12 14 0.962 2.571 0.780 - 1TET C13 15 1.193 2.731 0.521 - 1TET C14 16 1.189 2.850 0.445 - 1TET C15 17 1.278 2.872 0.348 - 1TET C16 18 1.375 2.783 0.316 - 1TET C17 19 1.387 2.661 0.378 - 1TET C18 20 1.294 2.638 0.486 - 1TET C19 21 1.493 2.561 0.331 - 1TET N1 22 1.619 2.629 0.304 - 1TET C20 23 1.448 2.497 0.200 - 1TET C21 24 1.009 2.486 0.425 - 1TET C22 25 0.993 2.373 0.344 - 1TET H1 26 1.050 2.138 0.590 - 1TET H2 27 1.062 2.326 0.719 - 1TET H3 28 1.129 2.901 0.711 - 1TET H4 29 0.945 2.810 1.093 - 1TET H5 30 0.810 2.889 1.009 - 1TET H6 31 0.916 2.986 1.104 - 1TET H7 32 0.908 2.647 0.969 - 1TET H8 33 0.921 2.474 0.807 - 1TET H9 34 1.113 2.925 0.464 - 1TET H10 35 1.274 2.958 0.283 - 1TET H11 36 1.443 2.806 0.235 - 1TET H12 37 1.313 2.546 0.541 - 1TET H13 38 1.500 2.485 0.409 - 1TET H14 39 1.637 2.666 0.211 - 1TET H15 40 1.363 2.435 0.230 - 1TET H16 41 1.517 2.417 0.170 - 1TET H17 42 1.432 2.561 0.112 - 1TET H18 43 0.989 2.584 0.380 - 1TET H19 44 0.967 2.380 0.239 - 2TET C23 45 1.733 2.615 0.387 - 2TET O3 46 1.708 2.584 0.503 - 2TET C24 47 1.860 2.650 0.328 - 2TET C25 48 1.884 2.636 0.194 - 2TET C26 49 2.001 2.693 0.140 - 2TET C27 50 2.091 2.762 0.223 - 2TET C28 51 2.207 2.824 0.164 - 2TET C29 52 2.203 2.909 0.051 - 2TET C30 53 2.322 2.964 -0.000 - 2TET C31 54 2.446 2.944 0.059 - 2TET O4 55 2.564 2.989 0.014 - 2TET C32 56 2.566 3.128 -0.024 - 2TET C33 57 2.448 2.862 0.169 - 2TET C34 58 2.331 2.806 0.222 - 2TET C35 59 2.080 2.944 -0.029 - 2TET C36 60 2.076 2.947 -0.165 - 2TET C37 61 1.953 2.958 -0.233 - 2TET C38 62 1.834 2.978 -0.162 - 2TET C39 63 1.832 2.975 -0.024 - 2TET C40 64 1.956 2.964 0.039 - 2TET C41 65 1.705 3.001 0.057 - 2TET N2 66 1.588 2.959 -0.025 - 2TET C42 67 1.700 3.146 0.095 - 2TET C43 68 2.070 2.773 0.362 - 2TET C44 69 1.953 2.718 0.411 - 2TET H20 70 1.808 2.597 0.128 - 2TET H21 71 2.020 2.683 0.033 - 2TET H22 72 2.318 3.038 -0.079 - 2TET H23 73 2.671 3.162 -0.024 - 2TET H24 74 2.517 3.197 0.046 - 2TET H25 75 2.530 3.151 -0.125 - 2TET H26 76 2.543 2.833 0.211 - 2TET H27 77 2.340 2.754 0.317 - 2TET H28 78 2.160 2.938 -0.233 - 2TET H29 79 1.956 2.956 -0.341 - 2TET H30 80 1.736 2.989 -0.209 - 2TET H31 81 1.957 2.969 0.147 - 2TET H32 82 1.705 2.950 0.153 - 2TET H33 83 1.520 3.028 -0.054 - 2TET H34 84 1.688 3.205 0.004 - 2TET H35 85 1.788 3.183 0.147 - 2TET H36 86 1.609 3.169 0.153 - 2TET H37 87 2.128 2.849 0.414 - 2TET H38 88 1.915 2.747 0.508 - 3TET C45 89 1.544 2.829 -0.029 - 3TET O5 90 1.611 2.744 0.028 - 3TET C46 91 1.421 2.786 -0.100 - 3TET C47 92 1.401 2.655 -0.140 - 3TET C48 93 1.295 2.620 -0.221 - 3TET C49 94 1.195 2.713 -0.257 - 3TET C50 95 1.082 2.668 -0.346 - 3TET C51 96 1.034 2.734 -0.462 - 3TET C52 97 0.929 2.681 -0.537 - 3TET C53 98 0.863 2.564 -0.499 - 3TET O6 99 0.769 2.521 -0.583 - 3TET C54 100 0.652 2.608 -0.584 - 3TET C55 101 0.900 2.496 -0.384 - 3TET C56 102 1.009 2.547 -0.311 - 3TET C57 103 1.097 2.856 -0.513 - 3TET C58 104 1.010 2.960 -0.544 - 3TET C59 105 1.062 3.080 -0.606 - 3TET C60 106 1.201 3.101 -0.617 - 3TET C61 107 1.288 2.999 -0.570 - 3TET C62 108 1.237 2.884 -0.517 - 3TET C63 109 1.440 3.034 -0.571 - 3TET N3 110 1.461 3.174 -0.523 - 3TET C64 111 1.495 3.021 -0.716 - 3TET C65 112 1.213 2.844 -0.215 - 3TET C66 113 1.320 2.882 -0.133 - 3TET H39 114 1.470 2.575 -0.113 - 3TET H40 115 1.292 2.515 -0.247 - 3TET H41 116 0.903 2.736 -0.627 - 3TET H42 117 0.615 2.631 -0.484 - 3TET H43 118 0.571 2.568 -0.646 - 3TET H44 119 0.678 2.698 -0.641 - 3TET H45 120 0.859 2.399 -0.363 - 3TET H46 121 1.044 2.482 -0.232 - 3TET H47 122 0.904 2.949 -0.530 - 3TET H48 123 0.987 3.155 -0.629 - 3TET H49 124 1.238 3.195 -0.656 - 3TET H50 125 1.312 2.812 -0.490 - 3TET H51 126 1.493 2.959 -0.512 - 3TET H52 127 1.472 3.254 -0.585 - 3TET H53 128 1.416 3.047 -0.786 - 3TET H54 129 1.522 2.917 -0.738 - 3TET H55 130 1.579 3.090 -0.728 - 3TET H56 131 1.148 2.928 -0.237 - 3TET H57 132 1.333 2.987 -0.113 - 4TET C67 133 1.484 3.213 -0.395 - 4TET O7 134 1.511 3.130 -0.315 - 4TET C68 135 1.512 3.356 -0.359 - 4TET C69 136 1.616 3.393 -0.268 - 4TET C70 137 1.635 3.523 -0.229 - 4TET C71 138 1.562 3.634 -0.290 - 4TET C72 139 1.582 3.773 -0.245 - 4TET C73 140 1.585 3.880 -0.334 - 4TET C74 141 1.593 4.011 -0.282 - 4TET C75 142 1.589 4.043 -0.144 - 4TET O8 143 1.597 4.174 -0.108 - 4TET C76 144 1.603 4.204 0.031 - 4TET C77 145 1.575 3.931 -0.058 - 4TET C78 146 1.584 3.799 -0.107 - 4TET C79 147 1.593 3.870 -0.479 - 4TET C80 148 1.517 3.961 -0.555 - 4TET C81 149 1.507 3.949 -0.694 - 4TET C82 150 1.575 3.850 -0.757 - 4TET C83 151 1.651 3.754 -0.680 - 4TET C84 152 1.657 3.770 -0.540 - 4TET C85 153 1.718 3.645 -0.757 - 4TET N4 154 1.652 3.517 -0.719 - 4TET C86 155 1.868 3.624 -0.721 - 4TET C87 156 1.464 3.601 -0.378 - 4TET C88 157 1.443 3.468 -0.416 - 4TET H58 158 1.674 3.314 -0.219 - 4TET H59 159 1.716 3.552 -0.161 - 4TET H60 160 1.612 4.094 -0.350 - 4TET H61 161 1.523 4.152 0.086 - 4TET H62 162 1.598 4.312 0.044 - 4TET H63 163 1.695 4.165 0.074 - 4TET H64 164 1.561 3.944 0.050 - 4TET H65 165 1.571 3.711 -0.044 - 4TET H66 166 1.460 4.040 -0.507 - 4TET H67 167 1.442 4.021 -0.744 - 4TET H68 168 1.573 3.842 -0.865 - 4TET H69 169 1.711 3.698 -0.480 - 4TET H70 170 1.706 3.664 -0.864 - 4TET H71 171 1.655 3.492 -0.620 - 4TET H72 172 1.885 3.625 -0.613 - 4TET H73 173 1.926 3.709 -0.757 - 4TET H74 174 1.914 3.536 -0.768 - 4TET H75 175 1.407 3.684 -0.417 - 4TET H76 176 1.367 3.450 -0.491 - 5CAP C89 177 0.920 1.895 0.302 - 5CAP O9 178 0.942 2.010 0.385 - 5CAP H77 179 0.916 1.799 0.356 - 5CAP H78 180 1.002 1.895 0.231 - 5CAP H79 181 0.828 1.903 0.243 - 6CAP C90 182 1.292 3.466 -0.960 - 6CAP C91 183 1.433 3.428 -1.006 - 6CAP C92 184 1.463 3.476 -1.154 - 6CAP C93 185 1.457 3.276 -1.001 - 6CAP O10 186 1.532 3.500 -0.918 - 6CAP C94 187 1.549 3.461 -0.789 - 6CAP O11 188 1.470 3.393 -0.720 - 6CAP H80 189 1.281 3.469 -0.851 - 6CAP H81 190 1.222 3.392 -1.000 - 6CAP H82 191 1.273 3.568 -0.995 - 6CAP H83 192 1.450 3.584 -1.152 - 6CAP H84 193 1.392 3.430 -1.224 - 6CAP H85 194 1.564 3.445 -1.181 - 6CAP H86 195 1.436 3.231 -0.903 - 6CAP H87 196 1.380 3.230 -1.066 - 6CAP H88 197 1.555 3.248 -1.043 - 4.33823 4.33823 4.33823 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 77600.0 - 197 - 1TET C1 1 2.287 2.610 1.035 - 1TET O1 2 2.352 2.513 1.071 - 1TET C2 3 2.152 2.635 1.099 - 1TET C3 4 2.077 2.750 1.068 - 1TET C4 5 1.951 2.770 1.132 - 1TET C5 6 1.902 2.677 1.225 - 1TET C6 7 1.774 2.712 1.302 - 1TET C7 8 1.645 2.668 1.263 - 1TET C8 9 1.538 2.686 1.349 - 1TET C9 10 1.547 2.753 1.468 - 1TET O2 11 1.426 2.768 1.535 - 1TET C10 12 1.421 2.819 1.658 - 1TET C11 13 1.672 2.801 1.500 - 1TET C12 14 1.783 2.776 1.423 - 1TET C13 15 1.621 2.588 1.138 - 1TET C14 16 1.576 2.453 1.138 - 1TET C15 17 1.558 2.386 1.018 - 1TET C16 18 1.602 2.440 0.899 - 1TET C17 19 1.647 2.576 0.895 - 1TET C18 20 1.664 2.645 1.018 - 1TET C19 21 1.688 2.652 0.765 - 1TET N1 22 1.583 2.637 0.666 - 1TET C20 23 1.821 2.586 0.708 - 1TET C21 24 1.981 2.566 1.262 - 1TET C22 25 2.107 2.549 1.203 - 1TET H1 26 2.116 2.830 1.006 - 1TET H2 27 1.890 2.855 1.103 - 1TET H3 28 1.435 2.660 1.323 - 1TET H4 29 1.319 2.816 1.695 - 1TET H5 30 1.465 2.919 1.659 - 1TET H6 31 1.480 2.756 1.725 - 1TET H7 32 1.681 2.846 1.598 - 1TET H8 33 1.883 2.804 1.452 - 1TET H9 34 1.557 2.401 1.230 - 1TET H10 35 1.517 2.286 1.014 - 1TET H11 36 1.601 2.376 0.812 - 1TET H12 37 1.714 2.741 1.022 - 1TET H13 38 1.711 2.757 0.784 - 1TET H14 39 1.499 2.586 0.692 - 1TET H15 40 1.907 2.602 0.774 - 1TET H16 41 1.847 2.630 0.612 - 1TET H17 42 1.809 2.479 0.685 - 1TET H18 43 1.960 2.491 1.338 - 1TET H19 44 2.159 2.459 1.230 - 2TET C23 45 1.576 2.723 0.559 - 2TET O3 46 1.664 2.809 0.543 - 2TET C24 47 1.462 2.714 0.462 - 2TET C25 48 1.457 2.803 0.360 - 2TET C26 49 1.338 2.810 0.281 - 2TET C27 50 1.235 2.718 0.304 - 2TET C28 51 1.116 2.711 0.215 - 2TET C29 52 1.129 2.700 0.073 - 2TET C30 53 1.013 2.698 -0.007 - 2TET C31 54 0.883 2.687 0.049 - 2TET O4 55 0.778 2.667 -0.030 - 2TET C32 56 0.667 2.751 -0.007 - 2TET C33 57 0.873 2.698 0.188 - 2TET C34 58 0.989 2.695 0.265 - 2TET C35 59 1.262 2.701 0.005 - 2TET C36 60 1.352 2.599 0.010 - 2TET C37 61 1.479 2.599 -0.050 - 2TET C38 62 1.516 2.717 -0.111 - 2TET C39 63 1.428 2.830 -0.115 - 2TET C40 64 1.306 2.819 -0.053 - 2TET C41 65 1.459 2.964 -0.192 - 2TET N2 66 1.412 2.949 -0.331 - 2TET C42 67 1.611 3.004 -0.188 - 2TET C43 68 1.246 2.626 0.410 - 2TET C44 69 1.359 2.625 0.489 - 2TET H20 70 1.538 2.875 0.348 - 2TET H21 71 1.324 2.883 0.202 - 2TET H22 72 1.016 2.689 -0.115 - 2TET H23 73 0.604 2.709 0.072 - 2TET H24 74 0.610 2.766 -0.098 - 2TET H25 75 0.709 2.849 0.021 - 2TET H26 76 0.775 2.693 0.234 - 2TET H27 77 0.975 2.700 0.372 - 2TET H28 78 1.328 2.504 0.057 - 2TET H29 79 1.544 2.512 -0.047 - 2TET H30 80 1.610 2.710 -0.164 - 2TET H31 81 1.233 2.900 -0.059 - 2TET H32 82 1.402 3.044 -0.145 - 2TET H33 83 1.458 2.876 -0.385 - 2TET H34 84 1.661 2.991 -0.091 - 2TET H35 85 1.626 3.108 -0.218 - 2TET H36 86 1.666 2.957 -0.270 - 2TET H37 87 1.175 2.549 0.437 - 2TET H38 88 1.359 2.549 0.567 - 3TET C45 89 1.290 2.993 -0.383 - 3TET O5 90 1.231 3.067 -0.307 - 3TET C46 91 1.252 2.976 -0.522 - 3TET C47 92 1.321 2.881 -0.597 - 3TET C48 93 1.290 2.865 -0.729 - 3TET C49 94 1.204 2.953 -0.795 - 3TET C50 95 1.177 2.936 -0.950 - 3TET C51 96 1.276 2.906 -1.046 - 3TET C52 97 1.239 2.911 -1.178 - 3TET C53 98 1.110 2.941 -1.225 - 3TET O6 99 1.066 2.949 -1.357 - 3TET C54 100 1.170 2.949 -1.457 - 3TET C55 101 1.012 2.969 -1.129 - 3TET C56 102 1.048 2.973 -0.992 - 3TET C57 103 1.421 2.879 -1.014 - 3TET C58 104 1.481 2.764 -1.063 - 3TET C59 105 1.619 2.739 -1.037 - 3TET C60 106 1.690 2.833 -0.959 - 3TET C61 107 1.631 2.945 -0.901 - 3TET C62 108 1.494 2.970 -0.932 - 3TET C63 109 1.715 3.038 -0.825 - 3TET N3 110 1.639 3.136 -0.751 - 3TET C64 111 1.809 3.111 -0.919 - 3TET C65 112 1.143 3.053 -0.725 - 3TET C66 113 1.164 3.064 -0.589 - 3TET H39 114 1.384 2.806 -0.550 - 3TET H40 115 1.332 2.783 -0.786 - 3TET H41 116 1.317 2.892 -1.251 - 3TET H42 117 1.225 3.043 -1.461 - 3TET H43 118 1.126 2.936 -1.556 - 3TET H44 119 1.239 2.866 -1.442 - 3TET H45 120 0.910 2.986 -1.163 - 3TET H46 121 0.968 2.996 -0.921 - 3TET H47 122 1.418 2.700 -1.123 - 3TET H48 123 1.662 2.648 -1.077 - 3TET H49 124 1.791 2.804 -0.934 - 3TET H50 125 1.448 3.061 -0.895 - 3TET H51 126 1.780 2.990 -0.751 - 3TET H52 127 1.611 3.218 -0.805 - 3TET H53 128 1.863 3.187 -0.861 - 3TET H54 129 1.752 3.165 -0.996 - 3TET H55 130 1.878 3.040 -0.966 - 3TET H56 131 1.071 3.118 -0.775 - 3TET H57 132 1.118 3.133 -0.520 - 4TET C67 133 1.597 3.129 -0.623 - 4TET O7 134 1.641 3.044 -0.548 - 4TET C68 135 1.509 3.237 -0.572 - 4TET C69 136 1.533 3.283 -0.443 - 4TET C70 137 1.448 3.373 -0.382 - 4TET C71 138 1.335 3.423 -0.452 - 4TET C72 139 1.238 3.513 -0.386 - 4TET C73 140 1.182 3.633 -0.444 - 4TET C74 141 1.104 3.718 -0.356 - 4TET C75 142 1.065 3.681 -0.229 - 4TET O8 143 0.988 3.762 -0.152 - 4TET C76 144 0.861 3.802 -0.206 - 4TET C77 145 1.114 3.557 -0.183 - 4TET C78 146 1.201 3.480 -0.258 - 4TET C79 147 1.214 3.673 -0.581 - 4TET C80 148 1.103 3.695 -0.667 - 4TET C81 149 1.123 3.732 -0.796 - 4TET C82 150 1.255 3.745 -0.848 - 4TET C83 151 1.366 3.709 -0.768 - 4TET C84 152 1.343 3.684 -0.633 - 4TET C85 153 1.509 3.712 -0.821 - 4TET N4 154 1.562 3.579 -0.815 - 4TET C86 155 1.598 3.804 -0.744 - 4TET C87 156 1.320 3.381 -0.587 - 4TET C88 157 1.400 3.288 -0.649 - 4TET H58 158 1.619 3.250 -0.386 - 4TET H59 159 1.477 3.406 -0.283 - 4TET H60 160 1.069 3.813 -0.398 - 4TET H61 161 0.791 3.719 -0.222 - 4TET H62 162 0.880 3.855 -0.300 - 4TET H63 163 0.813 3.868 -0.133 - 4TET H64 164 1.086 3.528 -0.081 - 4TET H65 165 1.241 3.390 -0.213 - 4TET H66 166 1.005 3.684 -0.620 - 4TET H67 167 1.039 3.756 -0.860 - 4TET H68 168 1.279 3.775 -0.950 - 4TET H69 169 1.432 3.671 -0.572 - 4TET H70 170 1.503 3.741 -0.927 - 4TET H71 171 1.539 3.517 -0.737 - 4TET H72 172 1.608 3.771 -0.640 - 4TET H73 173 1.559 3.906 -0.752 - 4TET H74 174 1.700 3.801 -0.784 - 4TET H75 175 1.230 3.414 -0.640 - 4TET H76 176 1.379 3.260 -0.752 - 5CAP C89 177 2.455 2.664 0.879 - 5CAP O9 178 2.326 2.696 0.939 - 5CAP H77 179 2.540 2.655 0.946 - 5CAP H78 180 2.479 2.739 0.802 - 5CAP H79 181 2.442 2.571 0.822 - 6CAP C90 182 1.721 3.442 -1.211 - 6CAP C91 183 1.767 3.558 -1.126 - 6CAP C92 184 1.789 3.680 -1.220 - 6CAP C93 185 1.901 3.527 -1.056 - 6CAP O10 186 1.671 3.600 -1.027 - 6CAP C94 187 1.629 3.518 -0.922 - 6CAP O11 188 1.647 3.398 -0.908 - 6CAP H80 189 1.633 3.462 -1.272 - 6CAP H81 190 1.700 3.356 -1.147 - 6CAP H82 191 1.803 3.409 -1.274 - 6CAP H83 192 1.692 3.708 -1.264 - 6CAP H84 193 1.855 3.663 -1.305 - 6CAP H85 194 1.821 3.768 -1.165 - 6CAP H86 195 1.941 3.611 -0.997 - 6CAP H87 196 1.887 3.449 -0.981 - 6CAP H88 197 1.977 3.494 -1.128 - 4.32592 4.32592 4.32592 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 79000.0 - 197 - 1TET C1 1 1.283 2.325 0.767 - 1TET O1 2 1.174 2.268 0.785 - 1TET C2 3 1.281 2.452 0.686 - 1TET C3 4 1.378 2.550 0.704 - 1TET C4 5 1.370 2.673 0.638 - 1TET C5 6 1.276 2.701 0.539 - 1TET C6 7 1.285 2.823 0.458 - 1TET C7 8 1.263 2.825 0.319 - 1TET C8 9 1.273 2.949 0.249 - 1TET C9 10 1.292 3.072 0.310 - 1TET O2 11 1.301 3.188 0.238 - 1TET C10 12 1.367 3.310 0.283 - 1TET C11 13 1.311 3.064 0.451 - 1TET C12 14 1.298 2.944 0.523 - 1TET C13 15 1.257 2.708 0.231 - 1TET C14 16 1.147 2.688 0.138 - 1TET C15 17 1.136 2.572 0.058 - 1TET C16 18 1.235 2.475 0.080 - 1TET C17 19 1.349 2.492 0.159 - 1TET C18 20 1.355 2.608 0.241 - 1TET C19 21 1.463 2.394 0.176 - 1TET N1 22 1.594 2.459 0.150 - 1TET C20 23 1.462 2.267 0.094 - 1TET C21 24 1.181 2.597 0.513 - 1TET C22 25 1.182 2.479 0.585 - 1TET H1 26 1.461 2.541 0.773 - 1TET H2 27 1.446 2.746 0.667 - 1TET H3 28 1.266 2.959 0.141 - 1TET H4 29 1.316 3.343 0.374 - 1TET H5 30 1.366 3.388 0.208 - 1TET H6 31 1.473 3.300 0.306 - 1TET H7 32 1.331 3.155 0.508 - 1TET H8 33 1.303 2.944 0.632 - 1TET H9 34 1.077 2.769 0.131 - 1TET H10 35 1.053 2.553 -0.009 - 1TET H11 36 1.226 2.384 0.022 - 1TET H12 37 1.436 2.614 0.312 - 1TET H13 38 1.456 2.359 0.279 - 1TET H14 39 1.599 2.531 0.077 - 1TET H15 40 1.486 2.289 -0.010 - 1TET H16 41 1.364 2.218 0.095 - 1TET H17 42 1.536 2.198 0.138 - 1TET H18 43 1.100 2.619 0.443 - 1TET H19 44 1.098 2.411 0.576 - 2TET C23 45 1.700 2.455 0.239 - 2TET O3 46 1.697 2.400 0.347 - 2TET C24 47 1.822 2.527 0.199 - 2TET C25 48 1.862 2.537 0.066 - 2TET C26 49 1.979 2.610 0.037 - 2TET C27 50 2.060 2.666 0.137 - 2TET C28 51 2.177 2.745 0.103 - 2TET C29 52 2.171 2.856 0.014 - 2TET C30 53 2.291 2.942 0.003 - 2TET C31 54 2.407 2.916 0.069 - 2TET O4 55 2.518 2.990 0.046 - 2TET C32 56 2.573 3.052 0.164 - 2TET C33 57 2.413 2.797 0.148 - 2TET C34 58 2.300 2.716 0.164 - 2TET C35 59 2.047 2.899 -0.060 - 2TET C36 60 2.056 2.939 -0.193 - 2TET C37 61 1.942 2.981 -0.264 - 2TET C38 62 1.818 2.978 -0.197 - 2TET C39 63 1.804 2.931 -0.063 - 2TET C40 64 1.927 2.903 0.006 - 2TET C41 65 1.675 2.938 0.012 - 2TET N2 66 1.558 2.891 -0.068 - 2TET C42 67 1.658 3.073 0.068 - 2TET C43 68 2.014 2.656 0.272 - 2TET C44 69 1.901 2.589 0.301 - 2TET H20 70 1.807 2.495 -0.018 - 2TET H21 71 2.007 2.623 -0.067 - 2TET H22 72 2.286 3.035 -0.054 - 2TET H23 73 2.618 2.982 0.234 - 2TET H24 74 2.492 3.104 0.215 - 2TET H25 75 2.645 3.128 0.131 - 2TET H26 76 2.508 2.788 0.199 - 2TET H27 77 2.305 2.633 0.235 - 2TET H28 78 2.147 2.940 -0.251 - 2TET H29 79 1.973 3.007 -0.365 - 2TET H30 80 1.728 2.998 -0.255 - 2TET H31 81 1.937 2.884 0.112 - 2TET H32 82 1.679 2.877 0.103 - 2TET H33 83 1.514 2.952 -0.138 - 2TET H34 84 1.736 3.104 0.138 - 2TET H35 85 1.563 3.069 0.122 - 2TET H36 86 1.665 3.148 -0.011 - 2TET H37 87 2.070 2.701 0.354 - 2TET H38 88 1.871 2.582 0.404 - 3TET C45 89 1.513 2.760 -0.072 - 3TET O5 90 1.585 2.676 -0.017 - 3TET C46 91 1.387 2.726 -0.143 - 3TET C47 92 1.372 2.601 -0.203 - 3TET C48 93 1.261 2.569 -0.278 - 3TET C49 94 1.157 2.664 -0.293 - 3TET C50 95 1.042 2.628 -0.385 - 3TET C51 96 0.988 2.714 -0.483 - 3TET C52 97 0.881 2.666 -0.557 - 3TET C53 98 0.817 2.540 -0.536 - 3TET O6 99 0.709 2.518 -0.618 - 3TET C54 100 0.656 2.384 -0.619 - 3TET C55 101 0.882 2.451 -0.449 - 3TET C56 102 0.994 2.497 -0.375 - 3TET C57 103 1.033 2.855 -0.504 - 3TET C58 104 0.930 2.957 -0.518 - 3TET C59 105 0.976 3.084 -0.553 - 3TET C60 106 1.110 3.112 -0.574 - 3TET C61 107 1.205 3.013 -0.559 - 3TET C62 108 1.167 2.883 -0.526 - 3TET C63 109 1.359 3.036 -0.574 - 3TET N3 110 1.388 3.161 -0.506 - 3TET C64 111 1.400 3.031 -0.721 - 3TET C65 112 1.176 2.791 -0.236 - 3TET C66 113 1.282 2.818 -0.153 - 3TET H39 114 1.445 2.524 -0.181 - 3TET H40 115 1.253 2.472 -0.326 - 3TET H41 116 0.839 2.727 -0.636 - 3TET H42 117 0.615 2.357 -0.521 - 3TET H43 118 0.720 2.312 -0.671 - 3TET H44 119 0.567 2.381 -0.683 - 3TET H45 120 0.845 2.350 -0.433 - 3TET H46 121 1.043 2.435 -0.300 - 3TET H47 122 0.826 2.938 -0.494 - 3TET H48 123 0.905 3.164 -0.571 - 3TET H49 124 1.139 3.210 -0.610 - 3TET H50 125 1.239 2.802 -0.527 - 3TET H51 126 1.414 2.954 -0.528 - 3TET H52 127 1.382 3.243 -0.567 - 3TET H53 128 1.508 3.044 -0.734 - 3TET H54 129 1.358 3.114 -0.777 - 3TET H55 130 1.372 2.938 -0.773 - 3TET H56 131 1.099 2.865 -0.256 - 3TET H57 132 1.282 2.914 -0.101 - 4TET C67 133 1.415 3.178 -0.371 - 4TET O7 134 1.434 3.077 -0.305 - 4TET C68 135 1.425 3.314 -0.310 - 4TET C69 136 1.515 3.333 -0.212 - 4TET C70 137 1.531 3.464 -0.151 - 4TET C71 138 1.454 3.571 -0.191 - 4TET C72 139 1.462 3.695 -0.113 - 4TET C73 140 1.475 3.823 -0.168 - 4TET C74 141 1.479 3.936 -0.092 - 4TET C75 142 1.483 3.917 0.052 - 4TET O8 143 1.505 4.030 0.132 - 4TET C76 144 1.430 4.024 0.257 - 4TET C77 145 1.470 3.788 0.110 - 4TET C78 146 1.456 3.680 0.024 - 4TET C79 147 1.478 3.847 -0.316 - 4TET C80 148 1.401 3.947 -0.376 - 4TET C81 149 1.400 3.966 -0.514 - 4TET C82 150 1.480 3.879 -0.590 - 4TET C83 151 1.565 3.780 -0.534 - 4TET C84 152 1.558 3.768 -0.396 - 4TET C85 153 1.640 3.682 -0.619 - 4TET N4 154 1.574 3.553 -0.621 - 4TET C86 155 1.784 3.673 -0.573 - 4TET C87 156 1.362 3.548 -0.302 - 4TET C88 157 1.357 3.420 -0.363 - 4TET H58 158 1.574 3.250 -0.174 - 4TET H59 159 1.612 3.473 -0.079 - 4TET H60 160 1.486 4.036 -0.137 - 4TET H61 161 1.329 3.987 0.245 - 4TET H62 162 1.434 4.124 0.303 - 4TET H63 163 1.484 3.959 0.327 - 4TET H64 164 1.471 3.769 0.217 - 4TET H65 165 1.445 3.581 0.069 - 4TET H66 166 1.334 4.004 -0.311 - 4TET H67 167 1.344 4.046 -0.560 - 4TET H68 168 1.488 3.891 -0.697 - 4TET H69 169 1.609 3.686 -0.347 - 4TET H70 170 1.645 3.721 -0.721 - 4TET H71 171 1.583 3.497 -0.537 - 4TET H72 172 1.833 3.770 -0.585 - 4TET H73 173 1.837 3.605 -0.640 - 4TET H74 174 1.797 3.636 -0.471 - 4TET H75 175 1.306 3.633 -0.337 - 4TET H76 176 1.282 3.403 -0.440 - 5CAP C89 177 1.392 2.166 0.904 - 5CAP O9 178 1.405 2.283 0.816 - 5CAP H77 179 1.310 2.183 0.975 - 5CAP H78 180 1.484 2.151 0.961 - 5CAP H79 181 1.373 2.074 0.846 - 6CAP C90 182 1.218 3.608 -0.830 - 6CAP C91 183 1.338 3.557 -0.901 - 6CAP C92 184 1.364 3.653 -1.024 - 6CAP C93 185 1.299 3.415 -0.947 - 6CAP O10 186 1.461 3.575 -0.834 - 6CAP C94 187 1.478 3.515 -0.714 - 6CAP O11 188 1.424 3.412 -0.677 - 6CAP H80 189 1.179 3.535 -0.759 - 6CAP H81 190 1.142 3.636 -0.903 - 6CAP H82 191 1.247 3.695 -0.769 - 6CAP H83 192 1.273 3.655 -1.085 - 6CAP H84 193 1.444 3.618 -1.090 - 6CAP H85 194 1.397 3.753 -0.997 - 6CAP H86 195 1.252 3.358 -0.866 - 6CAP H87 196 1.229 3.417 -1.032 - 6CAP H88 197 1.392 3.365 -0.977 - 4.32074 4.32074 4.32074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 79600.0 - 197 - 1TET C1 1 1.501 2.407 0.445 - 1TET O1 2 1.606 2.349 0.422 - 1TET C2 3 1.454 2.388 0.589 - 1TET C3 4 1.520 2.301 0.682 - 1TET C4 5 1.474 2.297 0.813 - 1TET C5 6 1.357 2.356 0.849 - 1TET C6 7 1.309 2.336 0.985 - 1TET C7 8 1.251 2.428 1.073 - 1TET C8 9 1.208 2.390 1.203 - 1TET C9 10 1.203 2.257 1.241 - 1TET O2 11 1.162 2.235 1.374 - 1TET C10 12 1.171 2.100 1.415 - 1TET C11 13 1.263 2.164 1.153 - 1TET C12 14 1.314 2.205 1.028 - 1TET C13 15 1.242 2.574 1.044 - 1TET C14 16 1.116 2.638 1.052 - 1TET C15 17 1.106 2.779 1.033 - 1TET C16 18 1.229 2.847 1.012 - 1TET C17 19 1.356 2.780 1.002 - 1TET C18 20 1.365 2.645 1.027 - 1TET C19 21 1.476 2.871 0.979 - 1TET N1 22 1.539 2.834 0.852 - 1TET C20 23 1.563 2.860 1.101 - 1TET C21 24 1.296 2.446 0.767 - 1TET C22 25 1.342 2.465 0.632 - 1TET H1 26 1.607 2.240 0.661 - 1TET H2 27 1.536 2.238 0.880 - 1TET H3 28 1.169 2.459 1.277 - 1TET H4 29 1.107 2.036 1.353 - 1TET H5 30 1.137 2.092 1.518 - 1TET H6 31 1.274 2.061 1.410 - 1TET H7 32 1.279 2.061 1.183 - 1TET H8 33 1.359 2.132 0.963 - 1TET H9 34 1.027 2.582 1.078 - 1TET H10 35 1.014 2.836 1.042 - 1TET H11 36 1.230 2.956 1.002 - 1TET H12 37 1.457 2.588 1.016 - 1TET H13 38 1.436 2.972 0.967 - 1TET H14 39 1.515 2.744 0.813 - 1TET H15 40 1.507 2.882 1.191 - 1TET H16 41 1.646 2.933 1.094 - 1TET H17 42 1.595 2.756 1.114 - 1TET H18 43 1.208 2.494 0.807 - 1TET H19 44 1.293 2.523 0.556 - 2TET C23 45 1.643 2.902 0.787 - 2TET O3 46 1.672 3.011 0.838 - 2TET C24 47 1.703 2.850 0.673 - 2TET C25 48 1.686 2.716 0.637 - 2TET C26 49 1.733 2.666 0.518 - 2TET C27 50 1.818 2.743 0.438 - 2TET C28 51 1.871 2.692 0.312 - 2TET C29 52 1.826 2.741 0.187 - 2TET C30 53 1.870 2.682 0.065 - 2TET C31 54 1.955 2.573 0.067 - 2TET O4 55 2.014 2.524 -0.049 - 2TET C32 56 1.948 2.534 -0.177 - 2TET C33 57 1.996 2.520 0.188 - 2TET C34 58 1.953 2.580 0.306 - 2TET C35 59 1.744 2.857 0.171 - 2TET C36 60 1.798 2.977 0.135 - 2TET C37 61 1.715 3.089 0.112 - 2TET C38 62 1.574 3.074 0.125 - 2TET C39 63 1.520 2.949 0.155 - 2TET C40 64 1.605 2.842 0.176 - 2TET C41 65 1.369 2.923 0.164 - 2TET N2 66 1.313 2.927 0.033 - 2TET C42 67 1.306 3.033 0.253 - 2TET C43 68 1.846 2.874 0.476 - 2TET C44 69 1.788 2.928 0.593 - 2TET H20 70 1.621 2.647 0.690 - 2TET H21 71 1.721 2.563 0.484 - 2TET H22 72 1.841 2.731 -0.027 - 2TET H23 73 1.841 2.514 -0.179 - 2TET H24 74 1.995 2.463 -0.247 - 2TET H25 75 1.968 2.636 -0.209 - 2TET H26 76 2.062 2.435 0.199 - 2TET H27 77 1.983 2.531 0.399 - 2TET H28 78 1.907 2.984 0.133 - 2TET H29 79 1.759 3.185 0.087 - 2TET H30 80 1.518 3.165 0.106 - 2TET H31 81 1.557 2.745 0.193 - 2TET H32 82 1.356 2.825 0.210 - 2TET H33 83 1.335 3.015 -0.014 - 2TET H34 84 1.369 3.042 0.343 - 2TET H35 85 1.200 3.014 0.267 - 2TET H36 86 1.317 3.130 0.204 - 2TET H37 87 1.904 2.942 0.414 - 2TET H38 88 1.816 3.027 0.626 - 3TET C45 89 1.272 2.819 -0.046 - 3TET O5 90 1.255 2.711 0.009 - 3TET C46 91 1.236 2.854 -0.183 - 3TET C47 92 1.305 2.949 -0.255 - 3TET C48 93 1.270 2.989 -0.378 - 3TET C49 94 1.163 2.932 -0.442 - 3TET C50 95 1.127 2.969 -0.582 - 3TET C51 96 1.215 2.974 -0.693 - 3TET C52 97 1.162 2.988 -0.825 - 3TET C53 98 1.029 3.017 -0.848 - 3TET O6 99 0.991 3.024 -0.980 - 3TET C54 100 0.868 2.967 -1.019 - 3TET C55 101 0.944 3.029 -0.734 - 3TET C56 102 0.989 3.005 -0.604 - 3TET C57 103 1.358 2.948 -0.685 - 3TET C58 104 1.406 2.842 -0.610 - 3TET C59 105 1.542 2.815 -0.595 - 3TET C60 106 1.642 2.894 -0.653 - 3TET C61 107 1.591 2.989 -0.744 - 3TET C62 108 1.455 3.024 -0.755 - 3TET C63 109 1.697 3.059 -0.821 - 3TET N3 110 1.691 3.203 -0.791 - 3TET C64 111 1.680 3.050 -0.971 - 3TET C65 112 1.084 2.842 -0.366 - 3TET C66 113 1.119 2.804 -0.237 - 3TET H39 114 1.393 2.996 -0.212 - 3TET H40 115 1.331 3.054 -0.440 - 3TET H41 116 1.212 2.981 -0.921 - 3TET H42 117 0.788 3.006 -0.956 - 3TET H43 118 0.875 2.858 -1.009 - 3TET H44 119 0.852 2.993 -1.124 - 3TET H45 120 0.838 3.052 -0.748 - 3TET H46 121 0.926 3.006 -0.516 - 3TET H47 122 1.340 2.781 -0.550 - 3TET H48 123 1.583 2.740 -0.528 - 3TET H49 124 1.747 2.875 -0.635 - 3TET H50 125 1.421 3.108 -0.815 - 3TET H51 126 1.796 3.025 -0.788 - 3TET H52 127 1.637 3.260 -0.857 - 3TET H53 128 1.750 3.109 -1.032 - 3TET H54 129 1.581 3.090 -0.998 - 3TET H55 130 1.704 2.951 -1.011 - 3TET H56 131 1.003 2.796 -0.421 - 3TET H57 132 1.056 2.735 -0.181 - 4TET C67 133 1.718 3.252 -0.660 - 4TET O7 134 1.776 3.184 -0.576 - 4TET C68 135 1.675 3.390 -0.623 - 4TET C69 136 1.763 3.482 -0.553 - 4TET C70 137 1.712 3.612 -0.519 - 4TET C71 138 1.585 3.656 -0.556 - 4TET C72 139 1.545 3.792 -0.512 - 4TET C73 140 1.481 3.889 -0.596 - 4TET C74 141 1.448 4.018 -0.551 - 4TET C75 142 1.466 4.052 -0.416 - 4TET O8 143 1.432 4.169 -0.354 - 4TET C76 144 1.314 4.233 -0.409 - 4TET C77 145 1.523 3.954 -0.326 - 4TET C78 146 1.558 3.825 -0.372 - 4TET C79 147 1.448 3.866 -0.738 - 4TET C80 148 1.327 3.902 -0.792 - 4TET C81 149 1.291 3.873 -0.929 - 4TET C82 150 1.390 3.818 -1.012 - 4TET C83 151 1.515 3.775 -0.955 - 4TET C84 152 1.545 3.800 -0.817 - 4TET C85 153 1.614 3.708 -1.045 - 4TET N4 154 1.627 3.565 -1.004 - 4TET C86 155 1.746 3.787 -1.043 - 4TET C87 156 1.498 3.567 -0.621 - 4TET C88 157 1.544 3.438 -0.661 - 4TET H58 158 1.863 3.451 -0.524 - 4TET H59 159 1.780 3.687 -0.481 - 4TET H60 160 1.399 4.088 -0.619 - 4TET H61 161 1.328 4.270 -0.511 - 4TET H62 162 1.285 4.318 -0.348 - 4TET H63 163 1.223 4.172 -0.415 - 4TET H64 164 1.537 3.982 -0.222 - 4TET H65 165 1.595 3.752 -0.301 - 4TET H66 166 1.248 3.949 -0.733 - 4TET H67 167 1.189 3.895 -0.958 - 4TET H68 168 1.369 3.785 -1.113 - 4TET H69 169 1.641 3.782 -0.770 - 4TET H70 170 1.582 3.715 -1.150 - 4TET H71 171 1.677 3.538 -0.920 - 4TET H72 172 1.742 3.882 -1.098 - 4TET H73 173 1.824 3.729 -1.093 - 4TET H74 174 1.779 3.810 -0.942 - 4TET H75 175 1.398 3.599 -0.647 - 4TET H76 176 1.474 3.377 -0.717 - 5CAP C89 177 1.466 2.482 0.221 - 5CAP O9 178 1.439 2.493 0.361 - 5CAP H77 179 1.572 2.485 0.196 - 5CAP H78 180 1.412 2.564 0.173 - 5CAP H79 181 1.424 2.387 0.187 - 6CAP C90 182 1.433 3.424 -1.410 - 6CAP C91 183 1.515 3.362 -1.293 - 6CAP C92 184 1.637 3.296 -1.360 - 6CAP C93 185 1.423 3.256 -1.233 - 6CAP O10 186 1.545 3.475 -1.209 - 6CAP C94 187 1.601 3.458 -1.085 - 6CAP O11 188 1.641 3.348 -1.035 - 6CAP H80 189 1.337 3.460 -1.372 - 6CAP H81 190 1.410 3.351 -1.487 - 6CAP H82 191 1.482 3.509 -1.458 - 6CAP H83 192 1.702 3.373 -1.403 - 6CAP H84 193 1.613 3.220 -1.435 - 6CAP H85 194 1.688 3.239 -1.283 - 6CAP H86 195 1.332 3.306 -1.199 - 6CAP H87 196 1.384 3.193 -1.313 - 6CAP H88 197 1.466 3.190 -1.157 - 4.31858 4.31858 4.31858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 81000.0 - 197 - 1TET C1 1 1.127 2.058 0.332 - 1TET O1 2 1.110 2.061 0.212 - 1TET C2 3 1.086 2.175 0.413 - 1TET C3 4 1.119 2.182 0.539 - 1TET C4 5 1.093 2.301 0.617 - 1TET C5 6 1.021 2.406 0.557 - 1TET C6 7 0.994 2.526 0.634 - 1TET C7 8 1.040 2.653 0.603 - 1TET C8 9 1.020 2.765 0.703 - 1TET C9 10 0.949 2.741 0.819 - 1TET O2 11 0.929 2.847 0.901 - 1TET C10 12 0.931 2.816 1.043 - 1TET C11 13 0.890 2.617 0.836 - 1TET C12 14 0.917 2.513 0.744 - 1TET C13 15 1.127 2.679 0.487 - 1TET C14 16 1.089 2.783 0.400 - 1TET C15 17 1.166 2.802 0.289 - 1TET C16 18 1.281 2.722 0.260 - 1TET C17 19 1.316 2.618 0.349 - 1TET C18 20 1.231 2.598 0.457 - 1TET C19 21 1.438 2.530 0.324 - 1TET N1 22 1.543 2.621 0.295 - 1TET C20 23 1.410 2.441 0.200 - 1TET C21 24 0.986 2.399 0.421 - 1TET C22 25 1.021 2.285 0.350 - 1TET H1 26 1.171 2.104 0.594 - 1TET H2 27 1.116 2.303 0.722 - 1TET H3 28 1.065 2.862 0.689 - 1TET H4 29 0.982 2.722 1.065 - 1TET H5 30 0.829 2.817 1.084 - 1TET H6 31 0.989 2.884 1.106 - 1TET H7 32 0.822 2.614 0.921 - 1TET H8 33 0.863 2.421 0.764 - 1TET H9 34 1.001 2.842 0.423 - 1TET H10 35 1.136 2.881 0.219 - 1TET H11 36 1.343 2.740 0.172 - 1TET H12 37 1.252 2.509 0.516 - 1TET H13 38 1.462 2.467 0.409 - 1TET H14 39 1.549 2.662 0.202 - 1TET H15 40 1.324 2.377 0.218 - 1TET H16 41 1.495 2.372 0.191 - 1TET H17 42 1.402 2.489 0.103 - 1TET H18 43 0.938 2.483 0.372 - 1TET H19 44 0.996 2.283 0.245 - 2TET C23 45 1.642 2.654 0.387 - 2TET O3 46 1.629 2.623 0.505 - 2TET C24 47 1.764 2.724 0.341 - 2TET C25 48 1.824 2.700 0.215 - 2TET C26 49 1.947 2.753 0.176 - 2TET C27 50 2.018 2.841 0.262 - 2TET C28 51 2.142 2.903 0.217 - 2TET C29 52 2.152 2.978 0.099 - 2TET C30 53 2.283 3.019 0.054 - 2TET C31 54 2.398 2.981 0.117 - 2TET O4 55 2.523 3.011 0.054 - 2TET C32 56 2.638 2.988 0.137 - 2TET C33 57 2.385 2.918 0.238 - 2TET C34 58 2.257 2.887 0.295 - 2TET C35 59 2.031 3.016 0.015 - 2TET C36 60 2.046 3.019 -0.122 - 2TET C37 61 1.938 3.068 -0.204 - 2TET C38 62 1.814 3.085 -0.142 - 2TET C39 63 1.795 3.075 -0.001 - 2TET C40 64 1.908 3.042 0.078 - 2TET C41 65 1.657 3.092 0.061 - 2TET N2 66 1.545 3.032 -0.025 - 2TET C42 67 1.628 3.237 0.083 - 2TET C43 68 1.964 2.861 0.389 - 2TET C44 69 1.845 2.804 0.431 - 2TET H20 70 1.783 2.624 0.148 - 2TET H21 71 1.984 2.719 0.079 - 2TET H22 72 2.286 3.063 -0.046 - 2TET H23 73 2.625 3.036 0.235 - 2TET H24 74 2.727 3.037 0.097 - 2TET H25 75 2.653 2.882 0.153 - 2TET H26 76 2.468 2.884 0.300 - 2TET H27 77 2.270 2.826 0.384 - 2TET H28 78 2.139 2.982 -0.163 - 2TET H29 79 1.959 3.093 -0.307 - 2TET H30 80 1.729 3.115 -0.203 - 2TET H31 81 1.901 3.040 0.185 - 2TET H32 82 1.659 3.039 0.157 - 2TET H33 83 1.495 3.091 -0.092 - 2TET H34 84 1.603 3.285 -0.013 - 2TET H35 85 1.713 3.286 0.131 - 2TET H36 86 1.545 3.261 0.148 - 2TET H37 87 2.021 2.927 0.454 - 2TET H38 88 1.801 2.809 0.530 - 3TET C45 89 1.503 2.903 -0.006 - 3TET O5 90 1.564 2.829 0.074 - 3TET C46 91 1.387 2.855 -0.081 - 3TET C47 92 1.370 2.719 -0.118 - 3TET C48 93 1.261 2.678 -0.195 - 3TET C49 94 1.169 2.767 -0.248 - 3TET C50 95 1.061 2.714 -0.340 - 3TET C51 96 0.997 2.789 -0.444 - 3TET C52 97 0.886 2.737 -0.512 - 3TET C53 98 0.844 2.606 -0.495 - 3TET O6 99 0.754 2.552 -0.581 - 3TET C54 100 0.745 2.405 -0.593 - 3TET C55 101 0.910 2.531 -0.399 - 3TET C56 102 1.011 2.579 -0.320 - 3TET C57 103 1.051 2.926 -0.488 - 3TET C58 104 0.960 3.030 -0.503 - 3TET C59 105 1.010 3.154 -0.538 - 3TET C60 106 1.152 3.179 -0.551 - 3TET C61 107 1.242 3.075 -0.534 - 3TET C62 108 1.186 2.951 -0.511 - 3TET C63 109 1.389 3.074 -0.554 - 3TET N3 110 1.424 3.206 -0.511 - 3TET C64 111 1.428 3.037 -0.693 - 3TET C65 112 1.181 2.897 -0.210 - 3TET C66 113 1.287 2.943 -0.127 - 3TET H39 114 1.436 2.636 -0.096 - 3TET H40 115 1.257 2.571 -0.210 - 3TET H41 116 0.840 2.799 -0.590 - 3TET H42 117 0.725 2.359 -0.496 - 3TET H43 118 0.839 2.365 -0.628 - 3TET H44 119 0.668 2.377 -0.666 - 3TET H45 120 0.872 2.434 -0.367 - 3TET H46 121 1.045 2.512 -0.242 - 3TET H47 122 0.853 3.022 -0.490 - 3TET H48 123 0.935 3.232 -0.544 - 3TET H49 124 1.186 3.280 -0.572 - 3TET H50 125 1.265 2.879 -0.497 - 3TET H51 126 1.432 2.995 -0.491 - 3TET H52 127 1.446 3.272 -0.585 - 3TET H53 128 1.424 2.928 -0.703 - 3TET H54 129 1.532 3.072 -0.701 - 3TET H55 130 1.366 3.085 -0.769 - 3TET H56 131 1.102 2.966 -0.238 - 3TET H57 132 1.294 3.046 -0.095 - 4TET C67 133 1.473 3.239 -0.384 - 4TET O7 134 1.485 3.150 -0.302 - 4TET C68 135 1.516 3.375 -0.358 - 4TET C69 136 1.611 3.403 -0.265 - 4TET C70 137 1.661 3.540 -0.246 - 4TET C71 138 1.588 3.641 -0.303 - 4TET C72 139 1.626 3.779 -0.266 - 4TET C73 140 1.645 3.886 -0.360 - 4TET C74 141 1.682 4.016 -0.316 - 4TET C75 142 1.709 4.035 -0.181 - 4TET O8 143 1.755 4.156 -0.134 - 4TET C76 144 1.877 4.197 -0.202 - 4TET C77 145 1.695 3.936 -0.085 - 4TET C78 146 1.652 3.810 -0.131 - 4TET C79 147 1.624 3.876 -0.503 - 4TET C80 148 1.536 3.960 -0.576 - 4TET C81 149 1.510 3.942 -0.715 - 4TET C82 150 1.577 3.836 -0.779 - 4TET C83 151 1.662 3.750 -0.715 - 4TET C84 152 1.683 3.766 -0.580 - 4TET C85 153 1.720 3.632 -0.782 - 4TET N4 154 1.665 3.506 -0.737 - 4TET C86 155 1.873 3.621 -0.760 - 4TET C87 156 1.478 3.616 -0.382 - 4TET C88 157 1.445 3.485 -0.412 - 4TET H58 158 1.676 3.328 -0.222 - 4TET H59 159 1.748 3.555 -0.183 - 4TET H60 160 1.688 4.104 -0.380 - 4TET H61 161 1.952 4.214 -0.125 - 4TET H62 162 1.861 4.288 -0.261 - 4TET H63 163 1.925 4.118 -0.261 - 4TET H64 164 1.718 3.962 0.018 - 4TET H65 165 1.646 3.734 -0.053 - 4TET H66 166 1.482 4.040 -0.527 - 4TET H67 167 1.438 4.007 -0.760 - 4TET H68 168 1.555 3.823 -0.884 - 4TET H69 169 1.745 3.696 -0.525 - 4TET H70 170 1.712 3.641 -0.891 - 4TET H71 171 1.645 3.504 -0.636 - 4TET H72 172 1.913 3.723 -0.760 - 4TET H73 173 1.928 3.569 -0.839 - 4TET H74 174 1.884 3.586 -0.658 - 4TET H75 175 1.422 3.699 -0.423 - 4TET H76 176 1.357 3.468 -0.474 - 5CAP C89 177 1.174 1.829 0.335 - 5CAP O9 178 1.182 1.953 0.400 - 5CAP H77 179 1.158 1.752 0.411 - 5CAP H78 180 1.268 1.801 0.287 - 5CAP H79 181 1.094 1.821 0.262 - 6CAP C90 182 1.313 3.405 -0.981 - 6CAP C91 183 1.461 3.395 -1.026 - 6CAP C92 184 1.476 3.470 -1.155 - 6CAP C93 185 1.504 3.247 -1.049 - 6CAP O10 186 1.557 3.467 -0.942 - 6CAP C94 187 1.566 3.440 -0.810 - 6CAP O11 188 1.488 3.370 -0.747 - 6CAP H80 189 1.283 3.508 -0.959 - 6CAP H81 190 1.297 3.343 -0.892 - 6CAP H82 191 1.254 3.359 -1.061 - 6CAP H83 192 1.439 3.571 -1.142 - 6CAP H84 193 1.411 3.427 -1.231 - 6CAP H85 194 1.581 3.474 -1.185 - 6CAP H86 195 1.430 3.198 -1.114 - 6CAP H87 196 1.601 3.224 -1.091 - 6CAP H88 197 1.499 3.189 -0.956 - 4.30885 4.30885 4.30885 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 81400.0 - 197 - 1TET C1 1 1.078 2.071 0.598 - 1TET O1 2 1.002 2.028 0.514 - 1TET C2 3 1.096 2.219 0.621 - 1TET C3 4 1.212 2.261 0.692 - 1TET C4 5 1.237 2.397 0.708 - 1TET C5 6 1.149 2.490 0.654 - 1TET C6 7 1.176 2.631 0.679 - 1TET C7 8 1.200 2.724 0.575 - 1TET C8 9 1.211 2.857 0.602 - 1TET C9 10 1.195 2.913 0.734 - 1TET O2 11 1.197 3.046 0.764 - 1TET C10 12 1.283 3.132 0.698 - 1TET C11 13 1.176 2.821 0.835 - 1TET C12 14 1.168 2.681 0.807 - 1TET C13 15 1.224 2.688 0.433 - 1TET C14 16 1.154 2.750 0.327 - 1TET C15 17 1.187 2.713 0.198 - 1TET C16 18 1.285 2.618 0.169 - 1TET C17 19 1.344 2.549 0.278 - 1TET C18 20 1.316 2.581 0.407 - 1TET C19 21 1.436 2.427 0.254 - 1TET N1 22 1.563 2.470 0.194 - 1TET C20 23 1.380 2.331 0.151 - 1TET C21 24 1.037 2.446 0.585 - 1TET C22 25 1.009 2.315 0.560 - 1TET H1 26 1.280 2.183 0.724 - 1TET H2 27 1.322 2.440 0.761 - 1TET H3 28 1.236 2.926 0.521 - 1TET H4 29 1.386 3.095 0.700 - 1TET H5 30 1.278 3.236 0.734 - 1TET H6 31 1.252 3.138 0.594 - 1TET H7 32 1.159 2.849 0.939 - 1TET H8 33 1.152 2.610 0.888 - 1TET H9 34 1.076 2.825 0.335 - 1TET H10 35 1.134 2.767 0.120 - 1TET H11 36 1.321 2.600 0.068 - 1TET H12 37 1.358 2.526 0.492 - 1TET H13 38 1.448 2.374 0.349 - 1TET H14 39 1.560 2.560 0.146 - 1TET H15 40 1.447 2.244 0.144 - 1TET H16 41 1.376 2.376 0.052 - 1TET H17 42 1.279 2.303 0.182 - 1TET H18 43 0.974 2.523 0.543 - 1TET H19 44 0.923 2.290 0.498 - 2TET C23 45 1.687 2.440 0.254 - 2TET O3 46 1.698 2.354 0.335 - 2TET C24 47 1.805 2.517 0.217 - 2TET C25 48 1.815 2.579 0.091 - 2TET C26 49 1.939 2.642 0.061 - 2TET C27 50 2.043 2.662 0.156 - 2TET C28 51 2.161 2.748 0.139 - 2TET C29 52 2.163 2.865 0.065 - 2TET C30 53 2.282 2.939 0.056 - 2TET C31 54 2.398 2.901 0.110 - 2TET O4 55 2.524 2.961 0.100 - 2TET C32 56 2.535 3.099 0.084 - 2TET C33 57 2.398 2.791 0.193 - 2TET C34 58 2.284 2.713 0.205 - 2TET C35 59 2.047 2.927 -0.001 - 2TET C36 60 2.063 2.979 -0.131 - 2TET C37 61 1.955 3.035 -0.194 - 2TET C38 62 1.833 3.046 -0.133 - 2TET C39 63 1.807 2.991 -0.005 - 2TET C40 64 1.919 2.933 0.058 - 2TET C41 65 1.673 2.995 0.068 - 2TET N2 66 1.563 2.949 -0.013 - 2TET C42 67 1.646 3.127 0.124 - 2TET C43 68 2.022 2.597 0.278 - 2TET C44 69 1.911 2.520 0.302 - 2TET H20 70 1.742 2.574 0.012 - 2TET H21 71 1.941 2.677 -0.042 - 2TET H22 72 2.292 3.025 -0.009 - 2TET H23 73 2.640 3.129 0.095 - 2TET H24 74 2.474 3.157 0.153 - 2TET H25 75 2.505 3.135 -0.015 - 2TET H26 76 2.489 2.764 0.245 - 2TET H27 77 2.287 2.626 0.268 - 2TET H28 78 2.155 2.962 -0.184 - 2TET H29 79 1.960 3.070 -0.297 - 2TET H30 80 1.750 3.099 -0.179 - 2TET H31 81 1.904 2.895 0.159 - 2TET H32 82 1.682 2.924 0.152 - 2TET H33 83 1.532 3.017 -0.081 - 2TET H34 84 1.735 3.162 0.177 - 2TET H35 85 1.569 3.113 0.201 - 2TET H36 86 1.614 3.196 0.046 - 2TET H37 87 2.091 2.603 0.362 - 2TET H38 88 1.900 2.474 0.400 - 3TET C45 89 1.501 2.823 -0.024 - 3TET O5 90 1.550 2.733 0.046 - 3TET C46 91 1.395 2.791 -0.124 - 3TET C47 92 1.400 2.673 -0.196 - 3TET C48 93 1.287 2.640 -0.284 - 3TET C49 94 1.174 2.723 -0.291 - 3TET C50 95 1.058 2.690 -0.377 - 3TET C51 96 1.014 2.775 -0.481 - 3TET C52 97 0.909 2.729 -0.556 - 3TET C53 98 0.850 2.607 -0.537 - 3TET O6 99 0.750 2.573 -0.629 - 3TET C54 100 0.682 2.444 -0.612 - 3TET C55 101 0.886 2.526 -0.430 - 3TET C56 102 0.991 2.571 -0.347 - 3TET C57 103 1.072 2.904 -0.515 - 3TET C58 104 0.991 3.011 -0.556 - 3TET C59 105 1.041 3.137 -0.609 - 3TET C60 106 1.181 3.146 -0.617 - 3TET C61 107 1.262 3.047 -0.562 - 3TET C62 108 1.204 2.927 -0.519 - 3TET C63 109 1.413 3.058 -0.557 - 3TET N3 110 1.442 3.188 -0.505 - 3TET C64 111 1.475 3.035 -0.694 - 3TET C65 112 1.187 2.848 -0.227 - 3TET C66 113 1.294 2.883 -0.145 - 3TET H39 114 1.484 2.606 -0.184 - 3TET H40 115 1.282 2.543 -0.333 - 3TET H41 116 0.878 2.794 -0.637 - 3TET H42 117 0.609 2.422 -0.691 - 3TET H43 118 0.641 2.442 -0.510 - 3TET H44 119 0.755 2.363 -0.621 - 3TET H45 120 0.839 2.429 -0.413 - 3TET H46 121 1.013 2.504 -0.265 - 3TET H47 122 0.884 2.993 -0.561 - 3TET H48 123 0.989 3.219 -0.657 - 3TET H49 124 1.227 3.235 -0.659 - 3TET H50 125 1.271 2.847 -0.490 - 3TET H51 126 1.453 2.978 -0.492 - 3TET H52 127 1.437 3.262 -0.575 - 3TET H53 128 1.585 3.033 -0.685 - 3TET H54 129 1.452 3.110 -0.770 - 3TET H55 130 1.443 2.945 -0.746 - 3TET H56 131 1.117 2.929 -0.243 - 3TET H57 132 1.291 2.982 -0.101 - 4TET C67 133 1.459 3.230 -0.373 - 4TET O7 134 1.472 3.139 -0.290 - 4TET C68 135 1.464 3.370 -0.334 - 4TET C69 136 1.546 3.419 -0.228 - 4TET C70 137 1.546 3.555 -0.197 - 4TET C71 138 1.481 3.649 -0.272 - 4TET C72 139 1.488 3.792 -0.229 - 4TET C73 140 1.492 3.904 -0.318 - 4TET C74 141 1.492 4.036 -0.270 - 4TET C75 142 1.475 4.064 -0.140 - 4TET O8 143 1.462 4.188 -0.082 - 4TET C76 144 1.503 4.301 -0.166 - 4TET C77 145 1.477 3.953 -0.055 - 4TET C78 146 1.484 3.825 -0.098 - 4TET C79 147 1.520 3.883 -0.466 - 4TET C80 148 1.436 3.958 -0.551 - 4TET C81 149 1.453 3.938 -0.684 - 4TET C82 150 1.546 3.842 -0.734 - 4TET C83 151 1.630 3.770 -0.652 - 4TET C84 152 1.617 3.792 -0.513 - 4TET C85 153 1.727 3.671 -0.708 - 4TET N4 154 1.675 3.539 -0.677 - 4TET C86 155 1.864 3.674 -0.645 - 4TET C87 156 1.401 3.610 -0.379 - 4TET C88 157 1.388 3.467 -0.404 - 4TET H58 158 1.609 3.352 -0.169 - 4TET H59 159 1.606 3.585 -0.112 - 4TET H60 160 1.509 4.111 -0.346 - 4TET H61 161 1.605 4.291 -0.204 - 4TET H62 162 1.501 4.386 -0.097 - 4TET H63 163 1.436 4.317 -0.251 - 4TET H64 164 1.478 3.969 0.051 - 4TET H65 165 1.477 3.743 -0.027 - 4TET H66 166 1.358 4.021 -0.511 - 4TET H67 167 1.391 3.997 -0.750 - 4TET H68 168 1.558 3.829 -0.840 - 4TET H69 169 1.677 3.744 -0.437 - 4TET H70 170 1.740 3.687 -0.815 - 4TET H71 171 1.677 3.505 -0.581 - 4TET H72 172 1.922 3.590 -0.684 - 4TET H73 173 1.863 3.669 -0.536 - 4TET H74 174 1.919 3.766 -0.671 - 4TET H75 175 1.336 3.673 -0.440 - 4TET H76 176 1.324 3.448 -0.489 - 5CAP C89 177 1.182 1.868 0.604 - 5CAP O9 178 1.157 1.988 0.678 - 5CAP H77 179 1.088 1.811 0.597 - 5CAP H78 180 1.263 1.812 0.651 - 5CAP H79 181 1.217 1.895 0.504 - 6CAP C90 182 1.302 3.543 -0.891 - 6CAP C91 183 1.433 3.512 -0.953 - 6CAP C92 184 1.445 3.606 -1.071 - 6CAP C93 185 1.443 3.368 -0.996 - 6CAP O10 186 1.545 3.548 -0.874 - 6CAP C94 187 1.566 3.500 -0.746 - 6CAP O11 188 1.499 3.409 -0.691 - 6CAP H80 189 1.277 3.485 -0.802 - 6CAP H81 190 1.221 3.523 -0.962 - 6CAP H82 191 1.296 3.649 -0.868 - 6CAP H83 192 1.445 3.707 -1.030 - 6CAP H84 193 1.364 3.593 -1.143 - 6CAP H85 194 1.539 3.593 -1.125 - 6CAP H86 195 1.362 3.340 -1.065 - 6CAP H87 196 1.536 3.345 -1.048 - 6CAP H88 197 1.439 3.305 -0.907 - 4.32432 4.32432 4.32432 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82800.0 - 197 - 1TET C1 1 0.997 2.118 0.352 - 1TET O1 2 0.948 2.158 0.243 - 1TET C2 3 1.017 2.231 0.453 - 1TET C3 4 1.096 2.207 0.568 - 1TET C4 5 1.099 2.302 0.672 - 1TET C5 6 1.034 2.427 0.660 - 1TET C6 7 1.046 2.528 0.758 - 1TET C7 8 1.090 2.660 0.724 - 1TET C8 9 1.090 2.755 0.830 - 1TET C9 10 1.043 2.724 0.955 - 1TET O2 11 1.044 2.823 1.046 - 1TET C10 12 0.945 2.822 1.157 - 1TET C11 13 0.999 2.594 0.981 - 1TET C12 14 0.999 2.496 0.879 - 1TET C13 15 1.146 2.701 0.589 - 1TET C14 16 1.100 2.821 0.524 - 1TET C15 17 1.161 2.858 0.405 - 1TET C16 18 1.258 2.783 0.335 - 1TET C17 19 1.301 2.663 0.394 - 1TET C18 20 1.250 2.626 0.524 - 1TET C19 21 1.411 2.580 0.327 - 1TET N1 22 1.529 2.652 0.286 - 1TET C20 23 1.361 2.517 0.200 - 1TET C21 24 0.965 2.452 0.539 - 1TET C22 25 0.958 2.359 0.443 - 1TET H1 26 1.135 2.107 0.578 - 1TET H2 27 1.146 2.283 0.768 - 1TET H3 28 1.144 2.846 0.808 - 1TET H4 29 0.848 2.785 1.122 - 1TET H5 30 0.925 2.927 1.176 - 1TET H6 31 0.984 2.769 1.245 - 1TET H7 32 0.960 2.565 1.077 - 1TET H8 33 0.957 2.398 0.902 - 1TET H9 34 1.015 2.875 0.567 - 1TET H10 35 1.131 2.952 0.358 - 1TET H11 36 1.288 2.810 0.235 - 1TET H12 37 1.283 2.534 0.573 - 1TET H13 38 1.444 2.500 0.393 - 1TET H14 39 1.532 2.684 0.189 - 1TET H15 40 1.442 2.455 0.160 - 1TET H16 41 1.324 2.596 0.134 - 1TET H17 42 1.274 2.454 0.219 - 1TET H18 43 0.918 2.550 0.530 - 1TET H19 44 0.899 2.383 0.355 - 2TET C23 45 1.651 2.652 0.351 - 2TET O3 46 1.648 2.616 0.466 - 2TET C24 47 1.772 2.709 0.287 - 2TET C25 48 1.786 2.689 0.148 - 2TET C26 49 1.888 2.749 0.084 - 2TET C27 50 1.987 2.826 0.149 - 2TET C28 51 2.094 2.897 0.081 - 2TET C29 52 2.080 2.977 -0.034 - 2TET C30 53 2.193 3.039 -0.089 - 2TET C31 54 2.323 3.017 -0.044 - 2TET O4 55 2.428 3.077 -0.112 - 2TET C32 56 2.555 3.057 -0.057 - 2TET C33 57 2.336 2.930 0.062 - 2TET C34 58 2.225 2.880 0.129 - 2TET C35 59 1.954 2.999 -0.102 - 2TET C36 60 1.945 3.003 -0.242 - 2TET C37 61 1.830 3.047 -0.305 - 2TET C38 62 1.717 3.076 -0.229 - 2TET C39 63 1.722 3.076 -0.088 - 2TET C40 64 1.845 3.048 -0.026 - 2TET C41 65 1.594 3.103 -0.004 - 2TET N2 66 1.477 3.036 -0.057 - 2TET C42 67 1.561 3.252 0.000 - 2TET C43 68 1.977 2.837 0.288 - 2TET C44 69 1.874 2.782 0.360 - 2TET H20 70 1.712 2.630 0.096 - 2TET H21 71 1.889 2.732 -0.023 - 2TET H22 72 2.185 3.099 -0.180 - 2TET H23 73 2.564 3.094 0.046 - 2TET H24 74 2.627 3.110 -0.120 - 2TET H25 75 2.583 2.952 -0.060 - 2TET H26 76 2.431 2.899 0.103 - 2TET H27 77 2.240 2.824 0.222 - 2TET H28 78 2.027 2.975 -0.307 - 2TET H29 79 1.826 3.042 -0.414 - 2TET H30 80 1.631 3.103 -0.289 - 2TET H31 81 1.850 3.060 0.081 - 2TET H32 82 1.617 3.087 0.101 - 2TET H33 83 1.424 3.093 -0.123 - 2TET H34 84 1.465 3.274 0.047 - 2TET H35 85 1.566 3.293 -0.102 - 2TET H36 86 1.636 3.300 0.064 - 2TET H37 87 2.055 2.895 0.335 - 2TET H38 88 1.869 2.802 0.466 - 3TET C45 89 1.447 2.905 -0.038 - 3TET O5 90 1.519 2.833 0.027 - 3TET C46 91 1.325 2.847 -0.106 - 3TET C47 92 1.326 2.709 -0.138 - 3TET C48 93 1.227 2.655 -0.223 - 3TET C49 94 1.118 2.736 -0.271 - 3TET C50 95 1.035 2.691 -0.386 - 3TET C51 96 1.032 2.751 -0.517 - 3TET C52 97 0.944 2.691 -0.611 - 3TET C53 98 0.868 2.578 -0.589 - 3TET O6 99 0.787 2.543 -0.690 - 3TET C54 100 0.706 2.424 -0.673 - 3TET C55 101 0.874 2.519 -0.465 - 3TET C56 102 0.958 2.574 -0.365 - 3TET C57 103 1.106 2.869 -0.562 - 3TET C58 104 1.050 2.958 -0.656 - 3TET C59 105 1.117 3.077 -0.696 - 3TET C60 106 1.239 3.102 -0.634 - 3TET C61 107 1.303 3.009 -0.546 - 3TET C62 108 1.235 2.894 -0.518 - 3TET C63 109 1.440 3.037 -0.490 - 3TET N3 110 1.466 3.180 -0.465 - 3TET C64 111 1.539 3.006 -0.607 - 3TET C65 112 1.118 2.871 -0.228 - 3TET C66 113 1.215 2.929 -0.144 - 3TET H39 114 1.415 2.651 -0.117 - 3TET H40 115 1.237 2.552 -0.255 - 3TET H41 116 0.936 2.733 -0.711 - 3TET H42 117 0.658 2.407 -0.770 - 3TET H43 118 0.635 2.429 -0.591 - 3TET H44 119 0.758 2.330 -0.653 - 3TET H45 120 0.801 2.441 -0.445 - 3TET H46 121 0.952 2.536 -0.263 - 3TET H47 122 0.948 2.941 -0.688 - 3TET H48 123 1.066 3.142 -0.766 - 3TET H49 124 1.296 3.192 -0.656 - 3TET H50 125 1.282 2.825 -0.448 - 3TET H51 126 1.463 2.982 -0.398 - 3TET H52 127 1.530 3.229 -0.527 - 3TET H53 128 1.525 3.077 -0.689 - 3TET H54 129 1.516 2.905 -0.644 - 3TET H55 130 1.642 3.011 -0.575 - 3TET H56 131 1.041 2.936 -0.267 - 3TET H57 132 1.211 3.031 -0.107 - 4TET C67 133 1.417 3.252 -0.359 - 4TET O7 134 1.352 3.196 -0.270 - 4TET C68 135 1.404 3.397 -0.363 - 4TET C69 136 1.378 3.473 -0.249 - 4TET C70 137 1.365 3.613 -0.259 - 4TET C71 138 1.379 3.677 -0.385 - 4TET C72 139 1.391 3.824 -0.391 - 4TET C73 140 1.495 3.894 -0.461 - 4TET C74 141 1.492 4.034 -0.462 - 4TET C75 142 1.392 4.103 -0.387 - 4TET O8 143 1.377 4.243 -0.381 - 4TET C76 144 1.464 4.322 -0.463 - 4TET C77 145 1.302 4.032 -0.319 - 4TET C78 146 1.294 3.894 -0.313 - 4TET C79 147 1.610 3.828 -0.527 - 4TET C80 148 1.638 3.864 -0.658 - 4TET C81 149 1.749 3.809 -0.722 - 4TET C82 150 1.827 3.713 -0.663 - 4TET C83 151 1.797 3.678 -0.529 - 4TET C84 152 1.693 3.733 -0.462 - 4TET C85 153 1.873 3.565 -0.462 - 4TET N4 154 1.791 3.444 -0.473 - 4TET C86 155 1.916 3.600 -0.316 - 4TET C87 156 1.405 3.598 -0.495 - 4TET C88 157 1.412 3.462 -0.487 - 4TET H58 158 1.371 3.427 -0.150 - 4TET H59 159 1.349 3.669 -0.168 - 4TET H60 160 1.572 4.087 -0.513 - 4TET H61 161 1.442 4.429 -0.451 - 4TET H62 162 1.458 4.293 -0.568 - 4TET H63 163 1.571 4.318 -0.438 - 4TET H64 164 1.219 4.087 -0.276 - 4TET H65 165 1.208 3.855 -0.260 - 4TET H66 166 1.583 3.943 -0.709 - 4TET H67 167 1.771 3.844 -0.822 - 4TET H68 168 1.913 3.680 -0.721 - 4TET H69 169 1.665 3.712 -0.359 - 4TET H70 170 1.962 3.548 -0.524 - 4TET H71 171 1.698 3.444 -0.429 - 4TET H72 172 1.830 3.591 -0.249 - 4TET H73 173 1.962 3.699 -0.307 - 4TET H74 174 1.980 3.521 -0.276 - 4TET H75 175 1.423 3.644 -0.591 - 4TET H76 176 1.434 3.409 -0.578 - 5CAP C89 177 1.050 1.899 0.263 - 5CAP O9 178 1.039 1.993 0.376 - 5CAP H77 179 1.067 1.796 0.296 - 5CAP H78 180 1.136 1.929 0.202 - 5CAP H79 181 0.960 1.890 0.201 - 6CAP C90 182 2.025 3.375 -0.867 - 6CAP C91 183 1.893 3.325 -0.804 - 6CAP C92 184 1.889 3.170 -0.795 - 6CAP C93 185 1.779 3.388 -0.885 - 6CAP O10 186 1.905 3.369 -0.666 - 6CAP C94 187 1.795 3.365 -0.581 - 6CAP O11 188 1.701 3.290 -0.587 - 6CAP H80 189 2.022 3.353 -0.974 - 6CAP H81 190 2.108 3.330 -0.812 - 6CAP H82 191 2.040 3.483 -0.853 - 6CAP H83 192 1.980 3.138 -0.742 - 6CAP H84 193 1.893 3.129 -0.896 - 6CAP H85 194 1.800 3.129 -0.745 - 6CAP H86 195 1.687 3.345 -0.846 - 6CAP H87 196 1.782 3.496 -0.866 - 6CAP H88 197 1.792 3.363 -0.991 - 4.33956 4.33956 4.33956 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90600.0 - 197 - 1TET C1 1 0.879 3.405 0.341 - 1TET O1 2 0.965 3.469 0.406 - 1TET C2 3 0.879 3.259 0.340 - 1TET C3 4 0.803 3.183 0.249 - 1TET C4 5 0.803 3.046 0.259 - 1TET C5 6 0.869 2.976 0.364 - 1TET C6 7 0.867 2.826 0.365 - 1TET C7 8 0.982 2.743 0.394 - 1TET C8 9 0.975 2.603 0.398 - 1TET C9 10 0.854 2.541 0.362 - 1TET O2 11 0.835 2.409 0.350 - 1TET C10 12 0.941 2.317 0.362 - 1TET C11 13 0.745 2.620 0.332 - 1TET C12 14 0.749 2.761 0.336 - 1TET C13 15 1.112 2.800 0.416 - 1TET C14 16 1.190 2.757 0.525 - 1TET C15 17 1.326 2.805 0.541 - 1TET C16 18 1.371 2.898 0.450 - 1TET C17 19 1.292 2.953 0.344 - 1TET C18 20 1.167 2.900 0.323 - 1TET C19 21 1.343 3.060 0.255 - 1TET N1 22 1.476 3.012 0.212 - 1TET C20 23 1.348 3.202 0.316 - 1TET C21 24 0.942 3.050 0.453 - 1TET C22 25 0.943 3.194 0.447 - 1TET H1 26 0.742 3.227 0.170 - 1TET H2 27 0.735 3.001 0.187 - 1TET H3 28 1.067 2.550 0.418 - 1TET H4 29 0.910 2.212 0.360 - 1TET H5 30 0.989 2.335 0.459 - 1TET H6 31 1.010 2.329 0.278 - 1TET H7 32 0.655 2.569 0.301 - 1TET H8 33 0.661 2.821 0.315 - 1TET H9 34 1.148 2.691 0.600 - 1TET H10 35 1.392 2.782 0.623 - 1TET H11 36 1.468 2.943 0.468 - 1TET H12 37 1.112 2.937 0.239 - 1TET H13 38 1.284 3.065 0.164 - 1TET H14 39 1.550 3.021 0.281 - 1TET H15 40 1.246 3.221 0.354 - 1TET H16 41 1.383 3.280 0.248 - 1TET H17 42 1.416 3.205 0.403 - 1TET H18 43 0.986 3.001 0.540 - 1TET H19 44 0.991 3.251 0.525 - 2TET C23 45 1.498 2.928 0.103 - 2TET O3 46 1.405 2.893 0.031 - 2TET C24 47 1.634 2.880 0.077 - 2TET C25 48 1.650 2.771 -0.012 - 2TET C26 49 1.777 2.711 -0.030 - 2TET C27 50 1.888 2.773 0.027 - 2TET C28 51 2.020 2.703 0.008 - 2TET C29 52 2.136 2.774 -0.039 - 2TET C30 53 2.258 2.707 -0.047 - 2TET C31 54 2.281 2.582 0.013 - 2TET O4 55 2.401 2.513 0.021 - 2TET C32 56 2.523 2.583 -0.015 - 2TET C33 57 2.163 2.521 0.068 - 2TET C34 58 2.037 2.579 0.066 - 2TET C35 59 2.128 2.901 -0.110 - 2TET C36 60 2.203 3.014 -0.060 - 2TET C37 61 2.192 3.133 -0.133 - 2TET C38 62 2.097 3.147 -0.244 - 2TET C39 63 2.026 3.036 -0.289 - 2TET C40 64 2.037 2.916 -0.220 - 2TET C41 65 1.929 3.053 -0.409 - 2TET N2 66 1.807 2.982 -0.383 - 2TET C42 67 1.987 3.004 -0.540 - 2TET C43 68 1.875 2.887 0.105 - 2TET C44 69 1.751 2.937 0.131 - 2TET H20 70 1.567 2.716 -0.057 - 2TET H21 71 1.784 2.630 -0.102 - 2TET H22 72 2.345 2.744 -0.101 - 2TET H23 73 2.532 2.685 0.023 - 2TET H24 74 2.527 2.586 -0.125 - 2TET H25 75 2.610 2.523 0.014 - 2TET H26 76 2.156 2.421 0.109 - 2TET H27 77 1.948 2.534 0.111 - 2TET H28 78 2.266 3.003 0.027 - 2TET H29 79 2.247 3.222 -0.106 - 2TET H30 80 2.088 3.245 -0.291 - 2TET H31 81 1.979 2.830 -0.254 - 2TET H32 82 1.911 3.161 -0.417 - 2TET H33 83 1.804 2.888 -0.342 - 2TET H34 84 2.068 3.064 -0.582 - 2TET H35 85 1.909 3.006 -0.617 - 2TET H36 86 2.012 2.899 -0.524 - 2TET H37 87 1.959 2.935 0.153 - 2TET H38 88 1.745 3.014 0.209 - 3TET C45 89 1.689 3.014 -0.445 - 3TET O5 90 1.678 3.124 -0.511 - 3TET C46 91 1.584 2.907 -0.454 - 3TET C47 92 1.606 2.782 -0.386 - 3TET C48 93 1.504 2.686 -0.380 - 3TET C49 94 1.382 2.712 -0.447 - 3TET C50 95 1.276 2.608 -0.463 - 3TET C51 96 1.138 2.636 -0.460 - 3TET C52 97 1.043 2.527 -0.472 - 3TET C53 98 1.087 2.394 -0.496 - 3TET O6 99 1.004 2.287 -0.502 - 3TET C54 100 0.890 2.291 -0.585 - 3TET C55 101 1.221 2.372 -0.498 - 3TET C56 102 1.315 2.476 -0.481 - 3TET C57 103 1.073 2.771 -0.429 - 3TET C58 104 0.973 2.824 -0.512 - 3TET C59 105 0.910 2.944 -0.479 - 3TET C60 106 0.950 3.018 -0.365 - 3TET C61 107 1.051 2.971 -0.281 - 3TET C62 108 1.116 2.851 -0.317 - 3TET C63 109 1.093 3.052 -0.162 - 3TET N3 110 1.234 3.089 -0.166 - 3TET C64 111 1.050 2.982 -0.034 - 3TET C65 112 1.368 2.835 -0.519 - 3TET C66 113 1.462 2.938 -0.520 - 3TET H39 114 1.699 2.763 -0.333 - 3TET H40 115 1.525 2.594 -0.327 - 3TET H41 116 0.935 2.539 -0.458 - 3TET H42 117 0.904 2.339 -0.683 - 3TET H43 118 0.808 2.335 -0.526 - 3TET H44 119 0.855 2.190 -0.608 - 3TET H45 120 1.252 2.269 -0.512 - 3TET H46 121 1.423 2.461 -0.480 - 3TET H47 122 0.947 2.781 -0.609 - 3TET H48 123 0.827 2.976 -0.542 - 3TET H49 124 0.886 3.104 -0.348 - 3TET H50 125 1.193 2.818 -0.247 - 3TET H51 126 1.031 3.142 -0.167 - 3TET H52 127 1.308 3.022 -0.186 - 3TET H53 128 1.070 3.056 0.044 - 3TET H54 129 1.116 2.896 -0.016 - 3TET H55 130 0.941 2.965 -0.033 - 3TET H56 131 1.278 2.854 -0.576 - 3TET H57 132 1.448 3.024 -0.586 - 4TET C67 133 1.280 3.219 -0.168 - 4TET O7 134 1.199 3.307 -0.179 - 4TET C68 135 1.420 3.253 -0.146 - 4TET C69 136 1.520 3.158 -0.150 - 4TET C70 137 1.652 3.188 -0.126 - 4TET C71 138 1.693 3.315 -0.096 - 4TET C72 139 1.834 3.355 -0.067 - 4TET C73 140 1.898 3.470 -0.128 - 4TET C74 141 2.021 3.504 -0.081 - 4TET C75 142 2.088 3.437 0.021 - 4TET O8 143 2.210 3.483 0.061 - 4TET C76 144 2.284 3.417 0.166 - 4TET C77 145 2.030 3.325 0.075 - 4TET C78 146 1.902 3.289 0.035 - 4TET C79 147 1.838 3.549 -0.242 - 4TET C80 148 1.850 3.689 -0.250 - 4TET C81 149 1.802 3.753 -0.359 - 4TET C82 150 1.752 3.693 -0.469 - 4TET C83 151 1.740 3.551 -0.469 - 4TET C84 152 1.781 3.479 -0.351 - 4TET C85 153 1.698 3.486 -0.598 - 4TET N4 154 1.589 3.392 -0.568 - 4TET C86 155 1.812 3.409 -0.657 - 4TET C87 156 1.591 3.418 -0.088 - 4TET C88 157 1.461 3.383 -0.115 - 4TET H58 158 1.506 3.059 -0.188 - 4TET H59 159 1.719 3.102 -0.129 - 4TET H60 160 2.069 3.593 -0.122 - 4TET H61 161 2.291 3.310 0.148 - 4TET H62 162 2.234 3.438 0.261 - 4TET H63 163 2.385 3.457 0.177 - 4TET H64 164 2.079 3.274 0.158 - 4TET H65 165 1.854 3.202 0.077 - 4TET H66 166 1.902 3.742 -0.170 - 4TET H67 167 1.813 3.861 -0.356 - 4TET H68 168 1.712 3.746 -0.555 - 4TET H69 169 1.776 3.370 -0.351 - 4TET H70 170 1.657 3.553 -0.673 - 4TET H71 171 1.615 3.302 -0.527 - 4TET H72 172 1.800 3.390 -0.763 - 4TET H73 173 1.829 3.315 -0.604 - 4TET H74 174 1.901 3.472 -0.640 - 4TET H75 175 1.606 3.522 -0.058 - 4TET H76 176 1.382 3.458 -0.113 - 5CAP C89 177 0.749 3.602 0.304 - 5CAP O9 178 0.777 3.464 0.275 - 5CAP H77 179 0.820 3.669 0.254 - 5CAP H78 180 0.764 3.629 0.408 - 5CAP H79 181 0.648 3.627 0.269 - 6CAP C90 182 1.172 3.190 -0.554 - 6CAP C91 183 1.234 3.329 -0.594 - 6CAP C92 184 1.144 3.438 -0.533 - 6CAP C93 185 1.226 3.354 -0.739 - 6CAP O10 186 1.372 3.320 -0.554 - 6CAP C94 187 1.456 3.422 -0.579 - 6CAP O11 188 1.430 3.541 -0.600 - 6CAP H80 189 1.172 3.187 -0.445 - 6CAP H81 190 1.232 3.111 -0.600 - 6CAP H82 191 1.070 3.182 -0.593 - 6CAP H83 192 1.150 3.434 -0.424 - 6CAP H84 193 1.038 3.427 -0.559 - 6CAP H85 194 1.179 3.537 -0.564 - 6CAP H86 195 1.122 3.339 -0.772 - 6CAP H87 196 1.256 3.455 -0.768 - 6CAP H88 197 1.284 3.285 -0.801 - 4.32559 4.32559 4.32559 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90800.0 - 197 - 1TET C1 1 1.850 3.564 0.806 - 1TET O1 2 1.807 3.654 0.731 - 1TET C2 3 1.744 3.469 0.847 - 1TET C3 4 1.605 3.496 0.824 - 1TET C4 5 1.506 3.405 0.869 - 1TET C5 6 1.541 3.279 0.930 - 1TET C6 7 1.437 3.179 0.964 - 1TET C7 8 1.345 3.133 0.868 - 1TET C8 9 1.247 3.037 0.902 - 1TET C9 10 1.247 2.980 1.032 - 1TET O2 11 1.151 2.883 1.052 - 1TET C10 12 1.143 2.813 1.175 - 1TET C11 13 1.342 3.020 1.127 - 1TET C12 14 1.433 3.120 1.090 - 1TET C13 15 1.348 3.187 0.732 - 1TET C14 16 1.232 3.225 0.666 - 1TET C15 17 1.230 3.271 0.535 - 1TET C16 18 1.357 3.278 0.465 - 1TET C17 19 1.478 3.226 0.526 - 1TET C18 20 1.468 3.176 0.659 - 1TET C19 21 1.610 3.218 0.450 - 1TET N1 22 1.641 3.077 0.438 - 1TET C20 23 1.713 3.293 0.532 - 1TET C21 24 1.681 3.257 0.951 - 1TET C22 25 1.776 3.351 0.914 - 1TET H1 26 1.569 3.587 0.776 - 1TET H2 27 1.403 3.439 0.857 - 1TET H3 28 1.183 2.994 0.825 - 1TET H4 29 1.081 2.725 1.157 - 1TET H5 30 1.101 2.877 1.253 - 1TET H6 31 1.241 2.780 1.211 - 1TET H7 32 1.347 2.967 1.221 - 1TET H8 33 1.512 3.153 1.156 - 1TET H9 34 1.137 3.212 0.717 - 1TET H10 35 1.140 3.303 0.483 - 1TET H11 36 1.359 3.312 0.363 - 1TET H12 37 1.560 3.143 0.706 - 1TET H13 38 1.603 3.256 0.348 - 1TET H14 39 1.569 3.011 0.465 - 1TET H15 40 1.733 3.239 0.624 - 1TET H16 41 1.666 3.388 0.561 - 1TET H17 42 1.803 3.321 0.473 - 1TET H18 43 1.707 3.170 1.009 - 1TET H19 44 1.881 3.332 0.927 - 2TET C23 45 1.740 3.024 0.355 - 2TET O3 46 1.800 3.102 0.281 - 2TET C24 47 1.771 2.882 0.337 - 2TET C25 48 1.885 2.838 0.261 - 2TET C26 49 1.909 2.707 0.236 - 2TET C27 50 1.827 2.605 0.288 - 2TET C28 51 1.851 2.464 0.254 - 2TET C29 52 1.894 2.416 0.127 - 2TET C30 53 1.922 2.285 0.107 - 2TET C31 54 1.904 2.195 0.206 - 2TET O4 55 1.950 2.067 0.185 - 2TET C32 56 1.927 1.995 0.058 - 2TET C33 57 1.847 2.232 0.327 - 2TET C34 58 1.828 2.366 0.354 - 2TET C35 59 1.924 2.502 0.004 - 2TET C36 60 2.049 2.503 -0.053 - 2TET C37 61 2.074 2.588 -0.164 - 2TET C38 62 1.974 2.676 -0.214 - 2TET C39 63 1.855 2.687 -0.139 - 2TET C40 64 1.823 2.595 -0.035 - 2TET C41 65 1.768 2.808 -0.162 - 2TET N2 66 1.724 2.805 -0.301 - 2TET C42 67 1.830 2.949 -0.143 - 2TET C43 68 1.712 2.644 0.366 - 2TET C44 69 1.679 2.778 0.384 - 2TET H20 70 1.954 2.911 0.218 - 2TET H21 71 2.000 2.688 0.181 - 2TET H22 72 1.957 2.248 0.011 - 2TET H23 73 1.951 1.889 0.067 - 2TET H24 74 1.993 2.045 -0.014 - 2TET H25 75 1.822 2.005 0.033 - 2TET H26 76 1.834 2.149 0.395 - 2TET H27 77 1.804 2.399 0.455 - 2TET H28 78 2.118 2.427 -0.016 - 2TET H29 79 2.170 2.579 -0.213 - 2TET H30 80 1.997 2.747 -0.292 - 2TET H31 81 1.726 2.598 0.014 - 2TET H32 82 1.685 2.804 -0.091 - 2TET H33 83 1.793 2.794 -0.375 - 2TET H34 84 1.839 2.965 -0.035 - 2TET H35 85 1.764 3.024 -0.187 - 2TET H36 86 1.925 2.957 -0.197 - 2TET H37 87 1.642 2.565 0.395 - 2TET H38 88 1.593 2.807 0.445 - 3TET C45 89 1.593 2.821 -0.340 - 3TET O5 90 1.510 2.840 -0.255 - 3TET C46 91 1.555 2.813 -0.481 - 3TET C47 92 1.642 2.812 -0.596 - 3TET C48 93 1.587 2.788 -0.724 - 3TET C49 94 1.448 2.760 -0.740 - 3TET C50 95 1.388 2.721 -0.870 - 3TET C51 96 1.427 2.770 -1.000 - 3TET C52 97 1.376 2.710 -1.118 - 3TET C53 98 1.275 2.618 -1.111 - 3TET O6 99 1.208 2.580 -1.227 - 3TET C54 100 1.175 2.438 -1.235 - 3TET C55 101 1.230 2.572 -0.988 - 3TET C56 102 1.284 2.624 -0.874 - 3TET C57 103 1.530 2.874 -1.024 - 3TET C58 104 1.646 2.847 -1.092 - 3TET C59 105 1.747 2.945 -1.099 - 3TET C60 106 1.735 3.070 -1.038 - 3TET C61 107 1.623 3.090 -0.962 - 3TET C62 108 1.518 2.995 -0.961 - 3TET C63 109 1.601 3.223 -0.885 - 3TET N3 110 1.511 3.216 -0.771 - 3TET C64 111 1.554 3.342 -0.974 - 3TET C65 112 1.366 2.774 -0.631 - 3TET C66 113 1.416 2.797 -0.504 - 3TET H39 114 1.750 2.816 -0.582 - 3TET H40 115 1.653 2.783 -0.810 - 3TET H41 116 1.398 2.746 -1.218 - 3TET H42 117 1.094 2.406 -1.169 - 3TET H43 118 1.260 2.370 -1.218 - 3TET H44 119 1.142 2.415 -1.337 - 3TET H45 120 1.152 2.497 -0.974 - 3TET H46 121 1.250 2.579 -0.781 - 3TET H47 122 1.659 2.758 -1.153 - 3TET H48 123 1.839 2.924 -1.152 - 3TET H49 124 1.809 3.149 -1.045 - 3TET H50 125 1.435 3.013 -0.893 - 3TET H51 126 1.702 3.253 -0.853 - 3TET H52 127 1.427 3.273 -0.780 - 3TET H53 128 1.541 3.431 -0.913 - 3TET H54 129 1.458 3.324 -1.022 - 3TET H55 130 1.624 3.373 -1.051 - 3TET H56 131 1.259 2.776 -0.648 - 3TET H57 132 1.347 2.792 -0.420 - 4TET C67 133 1.548 3.165 -0.648 - 4TET O7 134 1.662 3.135 -0.625 - 4TET C68 135 1.437 3.135 -0.549 - 4TET C69 136 1.475 3.126 -0.417 - 4TET C70 137 1.387 3.102 -0.317 - 4TET C71 138 1.252 3.088 -0.350 - 4TET C72 139 1.154 3.039 -0.255 - 4TET C73 140 1.027 3.099 -0.237 - 4TET C74 141 0.932 3.025 -0.166 - 4TET C75 142 0.961 2.914 -0.095 - 4TET O8 143 0.857 2.859 -0.031 - 4TET C76 144 0.873 2.744 0.050 - 4TET C77 145 1.085 2.860 -0.102 - 4TET C78 146 1.180 2.921 -0.181 - 4TET C79 147 0.986 3.223 -0.297 - 4TET C80 148 0.873 3.234 -0.375 - 4TET C81 149 0.833 3.349 -0.441 - 4TET C82 150 0.919 3.456 -0.440 - 4TET C83 151 1.043 3.448 -0.376 - 4TET C84 152 1.072 3.335 -0.293 - 4TET C85 153 1.145 3.548 -0.414 - 4TET N4 154 1.243 3.486 -0.496 - 4TET C86 155 1.220 3.608 -0.299 - 4TET C87 156 1.207 3.098 -0.488 - 4TET C88 157 1.305 3.115 -0.592 - 4TET H58 158 1.581 3.125 -0.393 - 4TET H59 159 1.423 3.084 -0.216 - 4TET H60 160 0.830 3.061 -0.164 - 4TET H61 161 0.777 2.715 0.093 - 4TET H62 162 0.937 2.773 0.135 - 4TET H63 163 0.920 2.663 -0.007 - 4TET H64 164 1.126 2.776 -0.047 - 4TET H65 165 1.279 2.876 -0.192 - 4TET H66 166 0.817 3.142 -0.391 - 4TET H67 167 0.740 3.358 -0.495 - 4TET H68 168 0.893 3.547 -0.493 - 4TET H69 169 1.164 3.318 -0.239 - 4TET H70 170 1.097 3.634 -0.462 - 4TET H71 171 1.245 3.385 -0.488 - 4TET H72 172 1.274 3.524 -0.253 - 4TET H73 173 1.143 3.650 -0.235 - 4TET H74 174 1.290 3.684 -0.334 - 4TET H75 175 1.105 3.078 -0.521 - 4TET H76 176 1.274 3.120 -0.696 - 5CAP C89 177 2.082 3.620 0.771 - 5CAP O9 178 1.978 3.552 0.847 - 5CAP H77 179 2.100 3.715 0.822 - 5CAP H78 180 2.048 3.628 0.667 - 5CAP H79 181 2.175 3.563 0.781 - 6CAP C90 182 1.303 3.629 -0.894 - 6CAP C91 183 1.173 3.649 -0.814 - 6CAP C92 184 1.055 3.561 -0.876 - 6CAP C93 185 1.127 3.795 -0.819 - 6CAP O10 186 1.185 3.620 -0.672 - 6CAP C94 187 1.238 3.509 -0.628 - 6CAP O11 188 1.291 3.422 -0.696 - 6CAP H80 189 1.385 3.683 -0.843 - 6CAP H81 190 1.282 3.664 -0.995 - 6CAP H82 191 1.333 3.524 -0.900 - 6CAP H83 192 1.025 3.606 -0.971 - 6CAP H84 193 0.965 3.571 -0.813 - 6CAP H85 194 1.075 3.453 -0.886 - 6CAP H86 195 1.132 3.842 -0.917 - 6CAP H87 196 1.028 3.806 -0.775 - 6CAP H88 197 1.195 3.843 -0.748 - 4.33128 4.33128 4.33128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 91200.0 - 197 - 1TET C1 1 1.779 3.776 0.689 - 1TET O1 2 1.720 3.872 0.643 - 1TET C2 3 1.704 3.646 0.711 - 1TET C3 4 1.579 3.629 0.656 - 1TET C4 5 1.499 3.520 0.682 - 1TET C5 6 1.541 3.420 0.776 - 1TET C6 7 1.454 3.308 0.815 - 1TET C7 8 1.387 3.232 0.713 - 1TET C8 9 1.293 3.131 0.760 - 1TET C9 10 1.256 3.115 0.888 - 1TET O2 11 1.150 3.024 0.915 - 1TET C10 12 1.089 3.024 1.042 - 1TET C11 13 1.321 3.194 0.987 - 1TET C12 14 1.420 3.284 0.949 - 1TET C13 15 1.424 3.235 0.566 - 1TET C14 16 1.324 3.242 0.467 - 1TET C15 17 1.356 3.250 0.330 - 1TET C16 18 1.483 3.270 0.292 - 1TET C17 19 1.588 3.262 0.384 - 1TET C18 20 1.561 3.237 0.526 - 1TET C19 21 1.729 3.265 0.336 - 1TET N1 22 1.773 3.133 0.314 - 1TET C20 23 1.826 3.344 0.432 - 1TET C21 24 1.669 3.437 0.829 - 1TET C22 25 1.751 3.545 0.801 - 1TET H1 26 1.535 3.703 0.591 - 1TET H2 27 1.400 3.518 0.638 - 1TET H3 28 1.247 3.067 0.685 - 1TET H4 29 0.999 2.962 1.047 - 1TET H5 30 1.056 3.125 1.069 - 1TET H6 31 1.160 2.980 1.113 - 1TET H7 32 1.297 3.179 1.092 - 1TET H8 33 1.473 3.344 1.023 - 1TET H9 34 1.222 3.237 0.503 - 1TET H10 35 1.281 3.255 0.253 - 1TET H11 36 1.495 3.272 0.184 - 1TET H12 37 1.645 3.223 0.592 - 1TET H13 38 1.725 3.326 0.245 - 1TET H14 39 1.778 3.072 0.396 - 1TET H15 40 1.911 3.387 0.379 - 1TET H16 41 1.868 3.271 0.503 - 1TET H17 42 1.769 3.423 0.482 - 1TET H18 43 1.701 3.360 0.899 - 1TET H19 44 1.843 3.554 0.858 - 2TET C23 45 1.839 3.084 0.203 - 2TET O3 46 1.873 3.161 0.112 - 2TET C24 47 1.889 2.942 0.191 - 2TET C25 48 2.000 2.914 0.113 - 2TET C26 49 2.053 2.785 0.114 - 2TET C27 50 1.995 2.685 0.183 - 2TET C28 51 2.047 2.545 0.172 - 2TET C29 52 2.061 2.479 0.047 - 2TET C30 53 2.145 2.367 0.046 - 2TET C31 54 2.205 2.314 0.154 - 2TET O4 55 2.285 2.204 0.126 - 2TET C32 56 2.378 2.160 0.225 - 2TET C33 57 2.178 2.370 0.279 - 2TET C34 58 2.112 2.494 0.286 - 2TET C35 59 1.998 2.538 -0.073 - 2TET C36 60 2.079 2.541 -0.185 - 2TET C37 61 2.025 2.588 -0.306 - 2TET C38 62 1.891 2.634 -0.318 - 2TET C39 63 1.806 2.626 -0.205 - 2TET C40 64 1.862 2.576 -0.083 - 2TET C41 65 1.663 2.677 -0.199 - 2TET N2 66 1.608 2.707 -0.329 - 2TET C42 67 1.664 2.799 -0.107 - 2TET C43 68 1.880 2.712 0.261 - 2TET C44 69 1.825 2.838 0.264 - 2TET H20 70 2.047 2.994 0.057 - 2TET H21 71 2.136 2.766 0.047 - 2TET H22 72 2.161 2.317 -0.049 - 2TET H23 73 2.329 2.109 0.309 - 2TET H24 74 2.431 2.248 0.261 - 2TET H25 75 2.445 2.088 0.176 - 2TET H26 76 2.224 2.325 0.367 - 2TET H27 77 2.097 2.552 0.377 - 2TET H28 78 2.180 2.502 -0.174 - 2TET H29 79 2.082 2.594 -0.398 - 2TET H30 80 1.854 2.660 -0.416 - 2TET H31 81 1.794 2.564 0.001 - 2TET H32 82 1.608 2.594 -0.155 - 2TET H33 83 1.628 2.804 -0.355 - 2TET H34 84 1.704 2.884 -0.165 - 2TET H35 85 1.735 2.779 -0.026 - 2TET H36 86 1.571 2.823 -0.056 - 2TET H37 87 1.826 2.631 0.309 - 2TET H38 88 1.736 2.848 0.327 - 3TET C45 89 1.499 2.648 -0.392 - 3TET O5 90 1.450 2.544 -0.340 - 3TET C46 91 1.470 2.670 -0.533 - 3TET C47 92 1.576 2.673 -0.623 - 3TET C48 93 1.546 2.687 -0.759 - 3TET C49 94 1.415 2.703 -0.809 - 3TET C50 95 1.389 2.721 -0.952 - 3TET C51 96 1.456 2.821 -1.033 - 3TET C52 97 1.424 2.844 -1.168 - 3TET C53 98 1.319 2.766 -1.226 - 3TET O6 99 1.283 2.776 -1.353 - 3TET C54 100 1.157 2.839 -1.367 - 3TET C55 101 1.257 2.667 -1.141 - 3TET C56 102 1.285 2.649 -1.004 - 3TET C57 103 1.563 2.911 -0.977 - 3TET C58 104 1.685 2.915 -1.041 - 3TET C59 105 1.781 3.012 -0.995 - 3TET C60 106 1.747 3.101 -0.890 - 3TET C61 107 1.625 3.085 -0.820 - 3TET C62 108 1.530 2.991 -0.866 - 3TET C63 109 1.593 3.166 -0.695 - 3TET N3 110 1.480 3.110 -0.623 - 3TET C64 111 1.543 3.308 -0.744 - 3TET C65 112 1.313 2.689 -0.716 - 3TET C66 113 1.339 2.676 -0.577 - 3TET H39 114 1.680 2.664 -0.593 - 3TET H40 115 1.635 2.699 -0.820 - 3TET H41 116 1.469 2.924 -1.229 - 3TET H42 117 1.138 2.937 -1.320 - 3TET H43 118 1.078 2.772 -1.334 - 3TET H44 119 1.147 2.850 -1.476 - 3TET H45 120 1.185 2.600 -1.186 - 3TET H46 121 1.242 2.571 -0.942 - 3TET H47 122 1.716 2.856 -1.126 - 3TET H48 123 1.879 3.029 -1.037 - 3TET H49 124 1.817 3.171 -0.848 - 3TET H50 125 1.433 2.988 -0.819 - 3TET H51 126 1.680 3.172 -0.630 - 3TET H52 127 1.391 3.160 -0.633 - 3TET H53 128 1.621 3.363 -0.797 - 3TET H54 129 1.528 3.361 -0.650 - 3TET H55 130 1.456 3.313 -0.811 - 3TET H56 131 1.207 2.696 -0.734 - 3TET H57 132 1.259 2.677 -0.502 - 4TET C67 133 1.486 3.021 -0.520 - 4TET O7 134 1.593 2.984 -0.476 - 4TET C68 135 1.350 2.984 -0.449 - 4TET C69 136 1.362 2.932 -0.316 - 4TET C70 137 1.248 2.896 -0.246 - 4TET C71 138 1.125 2.913 -0.301 - 4TET C72 139 1.005 2.876 -0.212 - 4TET C73 140 0.899 2.967 -0.160 - 4TET C74 141 0.797 2.919 -0.078 - 4TET C75 142 0.787 2.783 -0.046 - 4TET O8 143 0.683 2.752 0.040 - 4TET C76 144 0.657 2.618 0.079 - 4TET C77 145 0.882 2.699 -0.098 - 4TET C78 146 0.996 2.744 -0.170 - 4TET C79 147 0.898 3.111 -0.196 - 4TET C80 148 0.779 3.174 -0.229 - 4TET C81 149 0.783 3.313 -0.251 - 4TET C82 150 0.900 3.387 -0.236 - 4TET C83 151 1.024 3.326 -0.211 - 4TET C84 152 1.021 3.183 -0.191 - 4TET C85 153 1.156 3.395 -0.200 - 4TET N4 154 1.247 3.344 -0.298 - 4TET C86 155 1.217 3.374 -0.064 - 4TET C87 156 1.113 2.962 -0.431 - 4TET C88 157 1.223 3.004 -0.501 - 4TET H58 158 1.458 2.930 -0.264 - 4TET H59 159 1.262 2.864 -0.142 - 4TET H60 160 0.718 2.979 -0.036 - 4TET H61 161 0.582 2.618 0.160 - 4TET H62 162 0.748 2.579 0.126 - 4TET H63 163 0.624 2.560 -0.007 - 4TET H64 164 0.888 2.593 -0.078 - 4TET H65 165 1.077 2.676 -0.191 - 4TET H66 166 0.688 3.115 -0.241 - 4TET H67 167 0.694 3.363 -0.286 - 4TET H68 168 0.899 3.495 -0.247 - 4TET H69 169 1.111 3.134 -0.156 - 4TET H70 170 1.147 3.503 -0.213 - 4TET H71 171 1.290 3.253 -0.286 - 4TET H72 172 1.240 3.271 -0.040 - 4TET H73 173 1.152 3.417 0.013 - 4TET H74 174 1.301 3.444 -0.062 - 4TET H75 175 1.010 2.972 -0.465 - 4TET H76 176 1.209 3.044 -0.600 - 5CAP C89 177 1.986 3.894 0.728 - 5CAP O9 178 1.907 3.777 0.735 - 5CAP H77 179 2.093 3.875 0.738 - 5CAP H78 180 1.956 3.971 0.800 - 5CAP H79 181 1.974 3.936 0.627 - 6CAP C90 182 1.203 3.535 -0.695 - 6CAP C91 183 1.090 3.480 -0.607 - 6CAP C92 184 1.030 3.351 -0.660 - 6CAP C93 185 0.982 3.587 -0.605 - 6CAP O10 186 1.127 3.468 -0.465 - 6CAP C94 187 1.221 3.377 -0.432 - 6CAP O11 188 1.295 3.312 -0.508 - 6CAP H80 189 1.159 3.538 -0.796 - 6CAP H81 190 1.284 3.462 -0.692 - 6CAP H82 191 1.224 3.636 -0.660 - 6CAP H83 192 1.108 3.283 -0.694 - 6CAP H84 193 0.969 3.361 -0.751 - 6CAP H85 194 0.964 3.306 -0.585 - 6CAP H86 195 1.025 3.686 -0.591 - 6CAP H87 196 0.929 3.578 -0.700 - 6CAP H88 197 0.905 3.578 -0.529 - 4.31942 4.31942 4.31942 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 91400.0 - 197 - 1TET C1 1 1.766 3.673 0.645 - 1TET O1 2 1.680 3.746 0.589 - 1TET C2 3 1.713 3.560 0.725 - 1TET C3 4 1.577 3.543 0.743 - 1TET C4 5 1.523 3.444 0.819 - 1TET C5 6 1.606 3.344 0.875 - 1TET C6 7 1.552 3.220 0.946 - 1TET C7 8 1.454 3.136 0.892 - 1TET C8 9 1.400 3.028 0.966 - 1TET C9 10 1.455 2.992 1.090 - 1TET O2 11 1.395 2.886 1.157 - 1TET C10 12 1.381 2.916 1.297 - 1TET C11 13 1.565 3.065 1.136 - 1TET C12 14 1.615 3.177 1.068 - 1TET C13 15 1.405 3.148 0.755 - 1TET C14 16 1.271 3.134 0.722 - 1TET C15 17 1.214 3.146 0.591 - 1TET C16 18 1.301 3.174 0.483 - 1TET C17 19 1.440 3.178 0.514 - 1TET C18 20 1.484 3.170 0.649 - 1TET C19 21 1.538 3.202 0.405 - 1TET N1 22 1.606 3.075 0.372 - 1TET C20 23 1.639 3.310 0.433 - 1TET C21 24 1.746 3.356 0.849 - 1TET C22 25 1.800 3.459 0.773 - 1TET H1 26 1.507 3.615 0.702 - 1TET H2 27 1.415 3.444 0.833 - 1TET H3 28 1.329 2.954 0.928 - 1TET H4 29 1.474 2.897 1.352 - 1TET H5 30 1.297 2.857 1.337 - 1TET H6 31 1.360 3.022 1.315 - 1TET H7 32 1.617 3.030 1.224 - 1TET H8 33 1.703 3.233 1.097 - 1TET H9 34 1.198 3.115 0.800 - 1TET H10 35 1.109 3.121 0.575 - 1TET H11 36 1.262 3.181 0.382 - 1TET H12 37 1.592 3.180 0.656 - 1TET H13 38 1.483 3.232 0.316 - 1TET H14 39 1.588 2.998 0.437 - 1TET H15 40 1.594 3.406 0.458 - 1TET H16 41 1.706 3.326 0.348 - 1TET H17 42 1.707 3.283 0.515 - 1TET H18 43 1.806 3.276 0.889 - 1TET H19 44 1.905 3.470 0.750 - 2TET C23 45 1.689 3.049 0.262 - 2TET O3 46 1.702 3.128 0.174 - 2TET C24 47 1.753 2.915 0.245 - 2TET C25 48 1.853 2.894 0.146 - 2TET C26 49 1.916 2.773 0.129 - 2TET C27 50 1.875 2.665 0.212 - 2TET C28 51 1.947 2.532 0.206 - 2TET C29 52 1.972 2.465 0.088 - 2TET C30 53 2.041 2.342 0.087 - 2TET C31 54 2.086 2.288 0.211 - 2TET O4 55 2.154 2.172 0.221 - 2TET C32 56 2.218 2.119 0.099 - 2TET C33 57 2.047 2.352 0.329 - 2TET C34 58 1.983 2.473 0.328 - 2TET C35 59 1.917 2.518 -0.039 - 2TET C36 60 2.006 2.551 -0.136 - 2TET C37 61 1.963 2.619 -0.251 - 2TET C38 62 1.824 2.651 -0.263 - 2TET C39 63 1.736 2.611 -0.159 - 2TET C40 64 1.779 2.536 -0.047 - 2TET C41 65 1.589 2.658 -0.173 - 2TET N2 66 1.546 2.711 -0.302 - 2TET C42 67 1.557 2.773 -0.074 - 2TET C43 68 1.776 2.684 0.310 - 2TET C44 69 1.723 2.812 0.331 - 2TET H20 70 1.874 2.980 0.084 - 2TET H21 71 1.991 2.761 0.050 - 2TET H22 72 2.065 2.296 -0.008 - 2TET H23 73 2.141 2.083 0.030 - 2TET H24 74 2.287 2.041 0.133 - 2TET H25 75 2.269 2.194 0.037 - 2TET H26 76 2.084 2.313 0.423 - 2TET H27 77 1.956 2.526 0.420 - 2TET H28 78 2.111 2.534 -0.119 - 2TET H29 79 2.031 2.644 -0.332 - 2TET H30 80 1.791 2.699 -0.353 - 2TET H31 81 1.704 2.520 0.029 - 2TET H32 82 1.525 2.575 -0.141 - 2TET H33 83 1.616 2.763 -0.356 - 2TET H34 84 1.575 2.745 0.030 - 2TET H35 85 1.451 2.800 -0.084 - 2TET H36 86 1.612 2.866 -0.090 - 2TET H37 87 1.743 2.601 0.373 - 2TET H38 88 1.647 2.826 0.407 - 3TET C45 89 1.444 2.657 -0.379 - 3TET O5 90 1.358 2.581 -0.324 - 3TET C46 91 1.434 2.682 -0.522 - 3TET C47 92 1.541 2.703 -0.605 - 3TET C48 93 1.528 2.722 -0.743 - 3TET C49 94 1.398 2.718 -0.803 - 3TET C50 95 1.380 2.745 -0.950 - 3TET C51 96 1.460 2.831 -1.021 - 3TET C52 97 1.426 2.857 -1.156 - 3TET C53 98 1.320 2.789 -1.216 - 3TET O6 99 1.292 2.806 -1.352 - 3TET C54 100 1.335 2.928 -1.421 - 3TET C55 101 1.257 2.688 -1.141 - 3TET C56 102 1.290 2.666 -1.012 - 3TET C57 103 1.575 2.913 -0.974 - 3TET C58 104 1.705 2.898 -1.025 - 3TET C59 105 1.813 2.961 -0.978 - 3TET C60 106 1.793 3.044 -0.866 - 3TET C61 107 1.662 3.069 -0.809 - 3TET C62 108 1.557 3.003 -0.872 - 3TET C63 109 1.645 3.164 -0.698 - 3TET N3 110 1.521 3.143 -0.620 - 3TET C64 111 1.641 3.307 -0.762 - 3TET C65 112 1.291 2.694 -0.720 - 3TET C66 113 1.305 2.667 -0.584 - 3TET H39 114 1.638 2.710 -0.556 - 3TET H40 115 1.617 2.740 -0.803 - 3TET H41 116 1.488 2.928 -1.212 - 3TET H42 117 1.444 2.935 -1.429 - 3TET H43 118 1.291 3.015 -1.371 - 3TET H44 119 1.301 2.922 -1.525 - 3TET H45 120 1.177 2.634 -1.191 - 3TET H46 121 1.248 2.582 -0.958 - 3TET H47 122 1.713 2.832 -1.111 - 3TET H48 123 1.910 2.950 -1.024 - 3TET H49 124 1.881 3.094 -0.826 - 3TET H50 125 1.459 3.005 -0.826 - 3TET H51 126 1.728 3.153 -0.628 - 3TET H52 127 1.450 3.215 -0.634 - 3TET H53 128 1.740 3.316 -0.807 - 3TET H54 129 1.633 3.380 -0.681 - 3TET H55 130 1.558 3.329 -0.829 - 3TET H56 131 1.186 2.701 -0.750 - 3TET H57 132 1.219 2.651 -0.520 - 4TET C67 133 1.520 3.058 -0.512 - 4TET O7 134 1.614 2.985 -0.491 - 4TET C68 135 1.391 3.038 -0.437 - 4TET C69 136 1.398 3.000 -0.303 - 4TET C70 137 1.283 2.990 -0.224 - 4TET C71 138 1.158 3.004 -0.283 - 4TET C72 139 1.031 2.981 -0.204 - 4TET C73 140 0.912 3.053 -0.209 - 4TET C74 141 0.794 3.007 -0.146 - 4TET C75 142 0.784 2.888 -0.073 - 4TET O8 143 0.665 2.852 -0.015 - 4TET C76 144 0.645 2.713 -0.004 - 4TET C77 145 0.903 2.813 -0.067 - 4TET C78 146 1.022 2.862 -0.122 - 4TET C79 147 0.904 3.188 -0.282 - 4TET C80 148 0.794 3.217 -0.364 - 4TET C81 149 0.790 3.333 -0.439 - 4TET C82 150 0.897 3.423 -0.445 - 4TET C83 151 1.011 3.396 -0.370 - 4TET C84 152 1.018 3.277 -0.286 - 4TET C85 153 1.113 3.500 -0.368 - 4TET N4 154 1.241 3.441 -0.409 - 4TET C86 155 1.131 3.547 -0.220 - 4TET C87 156 1.153 3.049 -0.419 - 4TET C88 157 1.266 3.066 -0.500 - 4TET H58 158 1.499 2.988 -0.263 - 4TET H59 159 1.285 2.959 -0.120 - 4TET H60 160 0.710 3.075 -0.149 - 4TET H61 161 0.693 2.658 -0.085 - 4TET H62 162 0.539 2.687 -0.011 - 4TET H63 163 0.688 2.674 0.088 - 4TET H64 164 0.892 2.716 -0.023 - 4TET H65 165 1.111 2.799 -0.121 - 4TET H66 166 0.715 3.144 -0.374 - 4TET H67 167 0.700 3.359 -0.493 - 4TET H68 168 0.886 3.513 -0.505 - 4TET H69 169 1.107 3.249 -0.231 - 4TET H70 170 1.084 3.578 -0.438 - 4TET H71 171 1.273 3.355 -0.362 - 4TET H72 172 1.144 3.466 -0.147 - 4TET H73 173 1.048 3.612 -0.194 - 4TET H74 174 1.209 3.624 -0.209 - 4TET H75 175 1.058 3.054 -0.472 - 4TET H76 176 1.253 3.100 -0.602 - 5CAP C89 177 1.950 3.806 0.568 - 5CAP O9 178 1.899 3.691 0.644 - 5CAP H77 179 2.051 3.834 0.597 - 5CAP H78 180 1.883 3.890 0.591 - 5CAP H79 181 1.952 3.786 0.461 - 6CAP C90 182 1.401 3.599 -0.788 - 6CAP C91 183 1.267 3.527 -0.768 - 6CAP C92 184 1.264 3.389 -0.832 - 6CAP C93 185 1.159 3.610 -0.827 - 6CAP O10 186 1.230 3.528 -0.625 - 6CAP C94 187 1.284 3.450 -0.533 - 6CAP O11 188 1.372 3.369 -0.552 - 6CAP H80 189 1.439 3.595 -0.890 - 6CAP H81 190 1.482 3.551 -0.731 - 6CAP H82 191 1.386 3.702 -0.752 - 6CAP H83 192 1.159 3.362 -0.835 - 6CAP H84 193 1.323 3.309 -0.783 - 6CAP H85 194 1.295 3.398 -0.937 - 6CAP H86 195 1.058 3.567 -0.821 - 6CAP H87 196 1.156 3.708 -0.777 - 6CAP H88 197 1.176 3.640 -0.931 - 4.31945 4.31945 4.31945 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 93200.0 - 197 - 1TET C1 1 1.958 3.501 0.899 - 1TET O1 2 2.003 3.606 0.857 - 1TET C2 3 1.827 3.449 0.834 - 1TET C3 4 1.757 3.524 0.737 - 1TET C4 5 1.634 3.486 0.681 - 1TET C5 6 1.588 3.349 0.710 - 1TET C6 7 1.461 3.294 0.656 - 1TET C7 8 1.413 3.314 0.527 - 1TET C8 9 1.290 3.259 0.487 - 1TET C9 10 1.208 3.191 0.578 - 1TET O2 11 1.089 3.137 0.545 - 1TET C10 12 1.047 3.141 0.409 - 1TET C11 13 1.254 3.167 0.713 - 1TET C12 14 1.383 3.211 0.747 - 1TET C13 15 1.494 3.379 0.415 - 1TET C14 16 1.441 3.468 0.317 - 1TET C15 17 1.520 3.523 0.216 - 1TET C16 18 1.655 3.479 0.202 - 1TET C17 19 1.711 3.391 0.297 - 1TET C18 20 1.628 3.340 0.398 - 1TET C19 21 1.856 3.349 0.295 - 1TET N1 22 1.886 3.209 0.304 - 1TET C20 23 1.926 3.407 0.421 - 1TET C21 24 1.663 3.269 0.803 - 1TET C22 25 1.777 3.319 0.866 - 1TET H1 26 1.792 3.621 0.705 - 1TET H2 27 1.572 3.539 0.610 - 1TET H3 28 1.260 3.273 0.383 - 1TET H4 29 1.124 3.087 0.351 - 1TET H5 30 1.040 3.243 0.368 - 1TET H6 31 0.952 3.090 0.393 - 1TET H7 32 1.192 3.109 0.781 - 1TET H8 33 1.402 3.193 0.852 - 1TET H9 34 1.340 3.507 0.323 - 1TET H10 35 1.477 3.592 0.144 - 1TET H11 36 1.717 3.526 0.127 - 1TET H12 37 1.671 3.271 0.469 - 1TET H13 38 1.899 3.386 0.202 - 1TET H14 39 1.814 3.147 0.343 - 1TET H15 40 2.034 3.402 0.409 - 1TET H16 41 1.896 3.354 0.511 - 1TET H17 42 1.898 3.511 0.443 - 1TET H18 43 1.637 3.166 0.828 - 1TET H19 44 1.827 3.244 0.927 - 2TET C23 45 1.992 3.139 0.250 - 2TET O3 46 2.080 3.202 0.196 - 2TET C24 47 1.998 2.993 0.242 - 2TET C25 48 2.073 2.927 0.143 - 2TET C26 49 2.071 2.790 0.125 - 2TET C27 50 1.986 2.706 0.205 - 2TET C28 51 1.975 2.565 0.189 - 2TET C29 52 1.956 2.499 0.065 - 2TET C30 53 1.931 2.363 0.065 - 2TET C31 54 1.930 2.293 0.184 - 2TET O4 55 1.899 2.163 0.163 - 2TET C32 56 1.886 2.075 0.273 - 2TET C33 57 1.949 2.352 0.308 - 2TET C34 58 1.972 2.491 0.311 - 2TET C35 59 1.956 2.569 -0.064 - 2TET C36 60 2.043 2.529 -0.164 - 2TET C37 61 2.050 2.601 -0.286 - 2TET C38 62 1.961 2.708 -0.308 - 2TET C39 63 1.867 2.739 -0.209 - 2TET C40 64 1.865 2.671 -0.084 - 2TET C41 65 1.779 2.859 -0.229 - 2TET N2 66 1.689 2.835 -0.339 - 2TET C42 67 1.853 2.991 -0.239 - 2TET C43 68 1.915 2.772 0.306 - 2TET C44 69 1.914 2.912 0.325 - 2TET H20 70 2.130 2.991 0.076 - 2TET H21 71 2.125 2.738 0.048 - 2TET H22 72 1.909 2.313 -0.028 - 2TET H23 73 1.872 1.976 0.227 - 2TET H24 74 1.795 2.098 0.330 - 2TET H25 75 1.972 2.063 0.339 - 2TET H26 76 1.935 2.295 0.399 - 2TET H27 77 1.983 2.542 0.407 - 2TET H28 78 2.114 2.447 -0.146 - 2TET H29 79 2.129 2.584 -0.358 - 2TET H30 80 1.966 2.759 -0.403 - 2TET H31 81 1.794 2.707 -0.011 - 2TET H32 82 1.719 2.864 -0.138 - 2TET H33 83 1.718 2.872 -0.429 - 2TET H34 84 1.910 2.997 -0.332 - 2TET H35 85 1.920 3.003 -0.154 - 2TET H36 86 1.779 3.071 -0.236 - 2TET H37 87 1.846 2.714 0.367 - 2TET H38 88 1.859 2.953 0.410 - 3TET C45 89 1.576 2.760 -0.338 - 3TET O5 90 1.529 2.718 -0.232 - 3TET C46 91 1.523 2.713 -0.464 - 3TET C47 92 1.603 2.701 -0.577 - 3TET C48 93 1.553 2.660 -0.698 - 3TET C49 94 1.411 2.650 -0.718 - 3TET C50 95 1.353 2.613 -0.852 - 3TET C51 96 1.380 2.674 -0.971 - 3TET C52 97 1.356 2.608 -1.095 - 3TET C53 98 1.296 2.478 -1.094 - 3TET O6 99 1.262 2.423 -1.213 - 3TET C54 100 1.225 2.292 -1.221 - 3TET C55 101 1.264 2.424 -0.970 - 3TET C56 102 1.291 2.486 -0.854 - 3TET C57 103 1.433 2.808 -0.983 - 3TET C58 104 1.541 2.840 -1.069 - 3TET C59 105 1.584 2.974 -1.080 - 3TET C60 106 1.530 3.072 -0.995 - 3TET C61 107 1.429 3.040 -0.906 - 3TET C62 108 1.383 2.908 -0.902 - 3TET C63 109 1.385 3.156 -0.824 - 3TET N3 110 1.327 3.110 -0.698 - 3TET C64 111 1.283 3.242 -0.905 - 3TET C65 112 1.324 2.661 -0.608 - 3TET C66 113 1.383 2.686 -0.482 - 3TET H39 114 1.712 2.708 -0.584 - 3TET H40 115 1.623 2.659 -0.781 - 3TET H41 116 1.378 2.660 -1.187 - 3TET H42 117 1.132 2.282 -1.164 - 3TET H43 118 1.301 2.228 -1.177 - 3TET H44 119 1.202 2.257 -1.323 - 3TET H45 120 1.223 2.324 -0.961 - 3TET H46 121 1.267 2.428 -0.765 - 3TET H47 122 1.581 2.765 -1.138 - 3TET H48 123 1.673 2.998 -1.137 - 3TET H49 124 1.569 3.174 -0.996 - 3TET H50 125 1.295 2.885 -0.844 - 3TET H51 126 1.470 3.222 -0.800 - 3TET H52 127 1.227 3.124 -0.684 - 3TET H53 128 1.232 3.325 -0.855 - 3TET H54 129 1.208 3.167 -0.935 - 3TET H55 130 1.337 3.276 -0.993 - 3TET H56 131 1.216 2.648 -0.620 - 3TET H57 132 1.326 2.692 -0.390 - 4TET C67 133 1.398 3.064 -0.589 - 4TET O7 134 1.517 3.059 -0.606 - 4TET C68 135 1.329 3.028 -0.468 - 4TET C69 136 1.402 3.021 -0.347 - 4TET C70 137 1.335 2.989 -0.227 - 4TET C71 138 1.192 2.985 -0.223 - 4TET C72 139 1.125 2.956 -0.097 - 4TET C73 140 1.041 3.043 -0.028 - 4TET C74 141 0.987 3.004 0.100 - 4TET C75 142 1.023 2.887 0.160 - 4TET O8 143 0.971 2.866 0.281 - 4TET C76 144 1.049 2.806 0.386 - 4TET C77 145 1.116 2.807 0.094 - 4TET C78 146 1.168 2.844 -0.031 - 4TET C79 147 1.001 3.176 -0.088 - 4TET C80 148 0.872 3.230 -0.076 - 4TET C81 149 0.837 3.353 -0.133 - 4TET C82 150 0.935 3.421 -0.203 - 4TET C83 151 1.067 3.379 -0.211 - 4TET C84 152 1.097 3.256 -0.159 - 4TET C85 153 1.164 3.463 -0.289 - 4TET N4 154 1.200 3.404 -0.417 - 4TET C86 155 1.287 3.496 -0.198 - 4TET C87 156 1.121 2.993 -0.345 - 4TET C88 157 1.190 3.011 -0.465 - 4TET H58 158 1.509 3.043 -0.340 - 4TET H59 159 1.393 2.982 -0.136 - 4TET H60 160 0.915 3.070 0.149 - 4TET H61 161 0.989 2.829 0.475 - 4TET H62 162 1.143 2.860 0.400 - 4TET H63 163 1.058 2.698 0.378 - 4TET H64 164 1.151 2.716 0.141 - 4TET H65 165 1.236 2.778 -0.085 - 4TET H66 166 0.793 3.170 -0.030 - 4TET H67 167 0.734 3.386 -0.119 - 4TET H68 168 0.907 3.516 -0.248 - 4TET H69 169 1.202 3.229 -0.170 - 4TET H70 170 1.116 3.560 -0.306 - 4TET H71 171 1.243 3.313 -0.410 - 4TET H72 172 1.355 3.573 -0.236 - 4TET H73 173 1.347 3.406 -0.179 - 4TET H74 174 1.243 3.522 -0.101 - 4TET H75 175 1.013 2.979 -0.348 - 4TET H76 176 1.136 3.017 -0.558 - 5CAP C89 177 2.144 3.462 1.057 - 5CAP O9 178 2.018 3.418 0.991 - 5CAP H77 179 2.192 3.541 0.998 - 5CAP H78 180 2.214 3.378 1.066 - 5CAP H79 181 2.112 3.499 1.155 - 6CAP C90 182 0.941 3.543 -0.749 - 6CAP C91 183 0.893 3.507 -0.610 - 6CAP C92 184 0.806 3.380 -0.601 - 6CAP C93 185 0.805 3.626 -0.562 - 6CAP O10 186 1.007 3.509 -0.521 - 6CAP C94 187 1.095 3.408 -0.510 - 6CAP O11 188 1.119 3.321 -0.594 - 6CAP H80 189 0.996 3.636 -0.746 - 6CAP H81 190 0.856 3.560 -0.817 - 6CAP H82 191 1.001 3.458 -0.786 - 6CAP H83 192 0.821 3.337 -0.502 - 6CAP H84 193 0.837 3.309 -0.679 - 6CAP H85 194 0.700 3.401 -0.612 - 6CAP H86 195 0.859 3.721 -0.560 - 6CAP H87 196 0.720 3.626 -0.632 - 6CAP H88 197 0.763 3.606 -0.463 - 4.32334 4.32334 4.32334 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94000.0 - 197 - 1TET C1 1 1.649 3.306 1.091 - 1TET O1 2 1.760 3.367 1.109 - 1TET C2 3 1.578 3.322 0.962 - 1TET C3 4 1.596 3.439 0.886 - 1TET C4 5 1.518 3.459 0.767 - 1TET C5 6 1.438 3.358 0.720 - 1TET C6 7 1.365 3.378 0.595 - 1TET C7 8 1.430 3.406 0.471 - 1TET C8 9 1.349 3.432 0.360 - 1TET C9 10 1.212 3.426 0.360 - 1TET O2 11 1.145 3.440 0.241 - 1TET C10 12 1.064 3.327 0.212 - 1TET C11 13 1.151 3.400 0.486 - 1TET C12 14 1.226 3.367 0.598 - 1TET C13 15 1.582 3.410 0.450 - 1TET C14 16 1.636 3.496 0.351 - 1TET C15 17 1.773 3.496 0.318 - 1TET C16 18 1.855 3.412 0.391 - 1TET C17 19 1.806 3.327 0.488 - 1TET C18 20 1.665 3.324 0.519 - 1TET C19 21 1.908 3.234 0.559 - 1TET N1 22 1.911 3.104 0.490 - 1TET C20 23 1.859 3.206 0.705 - 1TET C21 24 1.416 3.247 0.802 - 1TET C22 25 1.480 3.230 0.921 - 1TET H1 26 1.656 3.525 0.917 - 1TET H2 27 1.535 3.553 0.715 - 1TET H3 28 1.392 3.444 0.260 - 1TET H4 29 0.988 3.312 0.290 - 1TET H5 30 1.124 3.236 0.204 - 1TET H6 31 1.011 3.344 0.118 - 1TET H7 32 1.044 3.383 0.498 - 1TET H8 33 1.177 3.338 0.690 - 1TET H9 34 1.571 3.566 0.298 - 1TET H10 35 1.806 3.560 0.237 - 1TET H11 36 1.961 3.408 0.371 - 1TET H12 37 1.624 3.253 0.589 - 1TET H13 38 2.007 3.280 0.554 - 1TET H14 39 1.826 3.047 0.495 - 1TET H15 40 1.774 3.137 0.710 - 1TET H16 41 1.847 3.303 0.753 - 1TET H17 42 1.938 3.155 0.762 - 1TET H18 43 1.346 3.169 0.774 - 1TET H19 44 1.456 3.152 0.991 - 2TET C23 45 2.000 3.072 0.391 - 2TET O3 46 2.078 3.159 0.355 - 2TET C24 47 2.001 2.928 0.330 - 2TET C25 48 2.080 2.898 0.220 - 2TET C26 49 2.079 2.769 0.161 - 2TET C27 50 2.000 2.663 0.206 - 2TET C28 51 1.997 2.525 0.140 - 2TET C29 52 2.025 2.505 0.001 - 2TET C30 53 2.011 2.367 -0.037 - 2TET C31 54 1.976 2.259 0.046 - 2TET O4 55 1.963 2.128 0.011 - 2TET C32 56 2.030 2.076 -0.107 - 2TET C33 57 1.972 2.288 0.178 - 2TET C34 58 1.980 2.421 0.227 - 2TET C35 59 2.046 2.598 -0.106 - 2TET C36 60 2.166 2.600 -0.191 - 2TET C37 61 2.183 2.707 -0.278 - 2TET C38 62 2.087 2.812 -0.286 - 2TET C39 63 1.973 2.813 -0.205 - 2TET C40 64 1.955 2.705 -0.122 - 2TET C41 65 1.867 2.919 -0.211 - 2TET N2 66 1.779 2.896 -0.322 - 2TET C42 67 1.928 3.056 -0.218 - 2TET C43 68 1.920 2.693 0.317 - 2TET C44 69 1.923 2.822 0.376 - 2TET H20 70 2.143 2.977 0.182 - 2TET H21 71 2.143 2.759 0.073 - 2TET H22 72 2.018 2.348 -0.145 - 2TET H23 73 2.042 1.968 -0.095 - 2TET H24 74 2.129 2.121 -0.124 - 2TET H25 75 1.973 2.100 -0.197 - 2TET H26 76 1.951 2.218 0.258 - 2TET H27 77 1.963 2.435 0.333 - 2TET H28 78 2.231 2.512 -0.190 - 2TET H29 79 2.275 2.706 -0.336 - 2TET H30 80 2.115 2.897 -0.347 - 2TET H31 81 1.865 2.688 -0.063 - 2TET H32 82 1.812 2.920 -0.117 - 2TET H33 83 1.814 2.906 -0.418 - 2TET H34 84 2.002 3.060 -0.137 - 2TET H35 85 1.856 3.136 -0.199 - 2TET H36 86 1.975 3.080 -0.313 - 2TET H37 87 1.854 2.616 0.357 - 2TET H38 88 1.861 2.833 0.465 - 3TET C45 89 1.663 2.820 -0.317 - 3TET O5 90 1.626 2.779 -0.211 - 3TET C46 91 1.580 2.801 -0.437 - 3TET C47 92 1.640 2.793 -0.566 - 3TET C48 93 1.567 2.755 -0.681 - 3TET C49 94 1.432 2.725 -0.672 - 3TET C50 95 1.358 2.685 -0.795 - 3TET C51 96 1.367 2.742 -0.925 - 3TET C52 97 1.306 2.686 -1.036 - 3TET C53 98 1.204 2.592 -1.022 - 3TET O6 99 1.139 2.552 -1.135 - 3TET C54 100 1.048 2.443 -1.131 - 3TET C55 101 1.183 2.546 -0.895 - 3TET C56 102 1.261 2.588 -0.782 - 3TET C57 103 1.449 2.863 -0.943 - 3TET C58 104 1.557 2.861 -1.032 - 3TET C59 105 1.631 2.976 -1.061 - 3TET C60 106 1.586 3.096 -0.998 - 3TET C61 107 1.477 3.107 -0.911 - 3TET C62 108 1.411 2.983 -0.878 - 3TET C63 109 1.447 3.243 -0.848 - 3TET N3 110 1.403 3.231 -0.717 - 3TET C64 111 1.330 3.308 -0.924 - 3TET C65 112 1.369 2.730 -0.540 - 3TET C66 113 1.440 2.772 -0.432 - 3TET H39 114 1.747 2.804 -0.577 - 3TET H40 115 1.621 2.747 -0.775 - 3TET H41 116 1.317 2.726 -1.137 - 3TET H42 117 0.958 2.470 -1.075 - 3TET H43 118 1.094 2.357 -1.082 - 3TET H44 119 1.012 2.422 -1.232 - 3TET H45 120 1.118 2.463 -0.866 - 3TET H46 121 1.238 2.531 -0.692 - 3TET H47 122 1.582 2.769 -1.084 - 3TET H48 123 1.714 2.975 -1.131 - 3TET H49 124 1.642 3.188 -1.011 - 3TET H50 125 1.333 2.978 -0.803 - 3TET H51 126 1.535 3.309 -0.851 - 3TET H52 127 1.303 3.243 -0.699 - 3TET H53 128 1.301 3.403 -0.878 - 3TET H54 129 1.245 3.239 -0.917 - 3TET H55 130 1.357 3.327 -1.028 - 3TET H56 131 1.267 2.694 -0.532 - 3TET H57 132 1.407 2.771 -0.328 - 4TET C67 133 1.479 3.203 -0.603 - 4TET O7 134 1.605 3.222 -0.608 - 4TET C68 135 1.419 3.167 -0.475 - 4TET C69 136 1.491 3.176 -0.356 - 4TET C70 137 1.438 3.121 -0.237 - 4TET C71 138 1.307 3.067 -0.232 - 4TET C72 139 1.254 3.016 -0.099 - 4TET C73 140 1.121 3.029 -0.055 - 4TET C74 141 1.080 2.975 0.068 - 4TET C75 142 1.171 2.895 0.139 - 4TET O8 143 1.126 2.826 0.250 - 4TET C76 144 1.117 2.684 0.231 - 4TET C77 145 1.300 2.879 0.092 - 4TET C78 146 1.345 2.934 -0.026 - 4TET C79 147 1.023 3.117 -0.119 - 4TET C80 148 0.903 3.064 -0.151 - 4TET C81 149 0.815 3.128 -0.233 - 4TET C82 150 0.841 3.258 -0.274 - 4TET C83 151 0.968 3.317 -0.245 - 4TET C84 152 1.056 3.243 -0.167 - 4TET C85 153 1.008 3.455 -0.305 - 4TET N4 154 1.100 3.428 -0.417 - 4TET C86 155 1.074 3.548 -0.210 - 4TET C87 156 1.235 3.061 -0.352 - 4TET C88 157 1.293 3.111 -0.472 - 4TET H58 158 1.593 3.210 -0.359 - 4TET H59 159 1.499 3.121 -0.148 - 4TET H60 160 0.984 2.987 0.116 - 4TET H61 161 1.118 2.638 0.330 - 4TET H62 162 1.199 2.644 0.171 - 4TET H63 163 1.021 2.653 0.188 - 4TET H64 164 1.366 2.812 0.147 - 4TET H65 165 1.449 2.925 -0.059 - 4TET H66 166 0.872 2.966 -0.114 - 4TET H67 167 0.724 3.073 -0.253 - 4TET H68 168 0.764 3.314 -0.326 - 4TET H69 169 1.152 3.285 -0.135 - 4TET H70 170 0.916 3.504 -0.337 - 4TET H71 171 1.188 3.381 -0.400 - 4TET H72 172 1.179 3.525 -0.189 - 4TET H73 173 1.026 3.560 -0.112 - 4TET H74 174 1.077 3.643 -0.264 - 4TET H75 175 1.132 3.026 -0.357 - 4TET H76 176 1.234 3.093 -0.562 - 5CAP C89 177 1.647 3.231 1.312 - 5CAP O9 178 1.590 3.228 1.183 - 5CAP H77 179 1.756 3.216 1.308 - 5CAP H78 180 1.598 3.159 1.376 - 5CAP H79 181 1.629 3.329 1.358 - 6CAP C90 182 0.925 3.375 -0.821 - 6CAP C91 183 0.869 3.335 -0.683 - 6CAP C92 184 0.882 3.179 -0.665 - 6CAP C93 185 0.716 3.377 -0.680 - 6CAP O10 186 0.921 3.408 -0.576 - 6CAP C94 187 1.053 3.385 -0.540 - 6CAP O11 188 1.142 3.336 -0.611 - 6CAP H80 189 0.871 3.316 -0.895 - 6CAP H81 190 1.033 3.362 -0.822 - 6CAP H82 191 0.916 3.481 -0.846 - 6CAP H83 192 0.808 3.127 -0.726 - 6CAP H84 193 0.869 3.149 -0.560 - 6CAP H85 194 0.978 3.136 -0.696 - 6CAP H86 195 0.666 3.324 -0.598 - 6CAP H87 196 0.708 3.486 -0.669 - 6CAP H88 197 0.667 3.342 -0.771 - 4.32261 4.32261 4.32261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94400.0 - 197 - 1TET C1 1 1.981 2.949 1.187 - 1TET O1 2 2.041 3.043 1.240 - 1TET C2 3 1.848 2.980 1.132 - 1TET C3 4 1.799 3.115 1.123 - 1TET C4 5 1.679 3.140 1.061 - 1TET C5 6 1.593 3.038 1.016 - 1TET C6 7 1.456 3.070 0.958 - 1TET C7 8 1.429 3.178 0.866 - 1TET C8 9 1.299 3.195 0.823 - 1TET C9 10 1.196 3.117 0.873 - 1TET O2 11 1.069 3.144 0.828 - 1TET C10 12 0.958 3.069 0.870 - 1TET C11 13 1.224 3.023 0.968 - 1TET C12 14 1.349 2.992 1.008 - 1TET C13 15 1.530 3.272 0.812 - 1TET C14 16 1.510 3.413 0.793 - 1TET C15 17 1.615 3.480 0.728 - 1TET C16 18 1.736 3.415 0.680 - 1TET C17 19 1.753 3.281 0.707 - 1TET C18 20 1.652 3.213 0.770 - 1TET C19 21 1.877 3.208 0.663 - 1TET N1 22 1.841 3.103 0.575 - 1TET C20 23 1.964 3.149 0.779 - 1TET C21 24 1.637 2.903 1.030 - 1TET C22 25 1.767 2.875 1.080 - 1TET H1 26 1.861 3.194 1.163 - 1TET H2 27 1.638 3.239 1.048 - 1TET H3 28 1.276 3.277 0.755 - 1TET H4 29 0.960 2.972 0.820 - 1TET H5 30 0.872 3.125 0.831 - 1TET H6 31 0.950 3.059 0.978 - 1TET H7 32 1.150 2.953 1.006 - 1TET H8 33 1.369 2.913 1.079 - 1TET H9 34 1.425 3.473 0.823 - 1TET H10 35 1.613 3.587 0.708 - 1TET H11 36 1.820 3.470 0.642 - 1TET H12 37 1.679 3.109 0.783 - 1TET H13 38 1.934 3.287 0.613 - 1TET H14 39 1.804 3.023 0.627 - 1TET H15 40 1.904 3.084 0.844 - 1TET H16 41 2.000 3.234 0.839 - 1TET H17 42 2.050 3.094 0.741 - 1TET H18 43 1.579 2.824 0.987 - 1TET H19 44 1.805 2.773 1.081 - 2TET C23 45 1.903 3.078 0.452 - 2TET O3 46 1.970 3.172 0.406 - 2TET C24 47 1.902 2.946 0.383 - 2TET C25 48 1.998 2.913 0.287 - 2TET C26 49 1.989 2.789 0.220 - 2TET C27 50 1.890 2.692 0.249 - 2TET C28 51 1.887 2.560 0.183 - 2TET C29 52 1.909 2.538 0.046 - 2TET C30 53 1.929 2.406 -0.001 - 2TET C31 54 1.932 2.300 0.081 - 2TET O4 55 1.945 2.169 0.043 - 2TET C32 56 2.036 2.141 -0.073 - 2TET C33 57 1.903 2.322 0.215 - 2TET C34 58 1.887 2.445 0.265 - 2TET C35 59 1.902 2.650 -0.046 - 2TET C36 60 2.004 2.677 -0.134 - 2TET C37 61 1.990 2.781 -0.222 - 2TET C38 62 1.876 2.859 -0.219 - 2TET C39 63 1.767 2.825 -0.139 - 2TET C40 64 1.782 2.720 -0.052 - 2TET C41 65 1.639 2.905 -0.142 - 2TET N2 66 1.586 2.901 -0.282 - 2TET C42 67 1.649 3.050 -0.098 - 2TET C43 68 1.798 2.725 0.345 - 2TET C44 69 1.804 2.851 0.411 - 2TET H20 70 2.076 2.983 0.256 - 2TET H21 71 2.061 2.763 0.143 - 2TET H22 72 1.953 2.405 -0.107 - 2TET H23 73 2.010 2.039 -0.104 - 2TET H24 74 2.140 2.136 -0.038 - 2TET H25 75 2.022 2.210 -0.156 - 2TET H26 76 1.894 2.240 0.286 - 2TET H27 77 1.871 2.456 0.372 - 2TET H28 78 2.097 2.621 -0.126 - 2TET H29 79 2.076 2.820 -0.275 - 2TET H30 80 1.871 2.940 -0.291 - 2TET H31 81 1.697 2.677 0.001 - 2TET H32 82 1.561 2.856 -0.083 - 2TET H33 83 1.642 2.942 -0.357 - 2TET H34 84 1.678 3.062 0.007 - 2TET H35 85 1.554 3.102 -0.116 - 2TET H36 86 1.734 3.088 -0.157 - 2TET H37 87 1.715 2.657 0.360 - 2TET H38 88 1.717 2.868 0.474 - 3TET C45 89 1.462 2.848 -0.315 - 3TET O5 90 1.379 2.825 -0.228 - 3TET C46 91 1.425 2.818 -0.454 - 3TET C47 92 1.525 2.780 -0.550 - 3TET C48 93 1.486 2.747 -0.681 - 3TET C49 94 1.348 2.754 -0.718 - 3TET C50 95 1.307 2.715 -0.853 - 3TET C51 96 1.372 2.744 -0.974 - 3TET C52 97 1.314 2.700 -1.091 - 3TET C53 98 1.200 2.619 -1.095 - 3TET O6 99 1.137 2.557 -1.207 - 3TET C54 100 1.191 2.579 -1.339 - 3TET C55 101 1.141 2.590 -0.974 - 3TET C56 102 1.188 2.635 -0.858 - 3TET C57 103 1.491 2.835 -0.991 - 3TET C58 104 1.596 2.800 -1.082 - 3TET C59 105 1.707 2.891 -1.100 - 3TET C60 106 1.708 3.015 -1.033 - 3TET C61 107 1.600 3.045 -0.947 - 3TET C62 108 1.501 2.952 -0.923 - 3TET C63 109 1.611 3.173 -0.872 - 3TET N3 110 1.503 3.188 -0.771 - 3TET C64 111 1.610 3.295 -0.969 - 3TET C65 112 1.256 2.781 -0.616 - 3TET C66 113 1.291 2.816 -0.486 - 3TET H39 114 1.628 2.767 -0.519 - 3TET H40 115 1.551 2.710 -0.759 - 3TET H41 116 1.360 2.720 -1.186 - 3TET H42 117 1.289 2.532 -1.347 - 3TET H43 118 1.197 2.687 -1.353 - 3TET H44 119 1.121 2.536 -1.412 - 3TET H45 120 1.055 2.524 -0.981 - 3TET H46 121 1.145 2.605 -0.764 - 3TET H47 122 1.598 2.712 -1.146 - 3TET H48 123 1.789 2.866 -1.165 - 3TET H49 124 1.789 3.085 -1.041 - 3TET H50 125 1.423 2.974 -0.852 - 3TET H51 126 1.704 3.178 -0.814 - 3TET H52 127 1.420 3.240 -0.798 - 3TET H53 128 1.606 3.387 -0.910 - 3TET H54 129 1.519 3.295 -1.029 - 3TET H55 130 1.695 3.292 -1.039 - 3TET H56 131 1.151 2.781 -0.642 - 3TET H57 132 1.215 2.843 -0.413 - 4TET C67 133 1.525 3.165 -0.640 - 4TET O7 134 1.633 3.115 -0.604 - 4TET C68 135 1.408 3.164 -0.556 - 4TET C69 136 1.428 3.181 -0.418 - 4TET C70 137 1.318 3.184 -0.333 - 4TET C71 138 1.190 3.167 -0.380 - 4TET C72 139 1.075 3.150 -0.295 - 4TET C73 140 0.955 3.224 -0.296 - 4TET C74 141 0.851 3.186 -0.209 - 4TET C75 142 0.860 3.084 -0.123 - 4TET O8 143 0.746 3.059 -0.049 - 4TET C76 144 0.760 3.017 0.083 - 4TET C77 145 0.983 3.018 -0.114 - 4TET C78 146 1.082 3.047 -0.203 - 4TET C79 147 0.929 3.335 -0.393 - 4TET C80 148 0.814 3.339 -0.464 - 4TET C81 149 0.796 3.442 -0.555 - 4TET C82 150 0.894 3.532 -0.587 - 4TET C83 151 1.014 3.529 -0.518 - 4TET C84 152 1.034 3.424 -0.428 - 4TET C85 153 1.127 3.621 -0.562 - 4TET N4 154 1.226 3.534 -0.623 - 4TET C86 155 1.188 3.696 -0.442 - 4TET C87 156 1.169 3.164 -0.517 - 4TET C88 157 1.274 3.164 -0.604 - 4TET H58 158 1.520 3.188 -0.361 - 4TET H59 159 1.338 3.187 -0.227 - 4TET H60 160 0.757 3.241 -0.214 - 4TET H61 161 0.798 3.095 0.150 - 4TET H62 162 0.825 2.930 0.094 - 4TET H63 163 0.666 2.983 0.128 - 4TET H64 164 0.995 2.939 -0.041 - 4TET H65 165 1.172 2.987 -0.204 - 4TET H66 166 0.739 3.263 -0.446 - 4TET H67 167 0.695 3.448 -0.598 - 4TET H68 168 0.867 3.613 -0.656 - 4TET H69 169 1.130 3.418 -0.378 - 4TET H70 170 1.093 3.693 -0.636 - 4TET H71 171 1.313 3.507 -0.578 - 4TET H72 172 1.238 3.624 -0.376 - 4TET H73 173 1.114 3.756 -0.391 - 4TET H74 174 1.265 3.762 -0.484 - 4TET H75 175 1.066 3.159 -0.550 - 4TET H76 176 1.255 3.165 -0.711 - 5CAP C89 177 2.150 2.797 1.237 - 5CAP O9 178 2.019 2.821 1.182 - 5CAP H77 179 2.153 2.838 1.338 - 5CAP H78 180 2.232 2.843 1.182 - 5CAP H79 181 2.165 2.689 1.245 - 6CAP C90 182 1.230 3.505 -1.050 - 6CAP C91 183 1.109 3.480 -0.962 - 6CAP C92 184 1.068 3.333 -0.961 - 6CAP C93 185 0.991 3.554 -1.024 - 6CAP O10 186 1.123 3.543 -0.833 - 6CAP C94 187 1.222 3.495 -0.750 - 6CAP O11 188 1.307 3.414 -0.782 - 6CAP H80 189 1.318 3.445 -1.024 - 6CAP H81 190 1.266 3.610 -1.049 - 6CAP H82 191 1.209 3.475 -1.153 - 6CAP H83 192 1.028 3.297 -1.055 - 6CAP H84 193 0.991 3.312 -0.886 - 6CAP H85 194 1.152 3.266 -0.938 - 6CAP H86 195 1.012 3.661 -1.019 - 6CAP H87 196 0.962 3.521 -1.124 - 6CAP H88 197 0.902 3.532 -0.963 - 4.32075 4.32075 4.32075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 95000.0 - 197 - 1TET C1 1 0.518 3.063 0.398 - 1TET O1 2 0.424 3.024 0.463 - 1TET C2 3 0.645 2.972 0.394 - 1TET C3 4 0.754 2.996 0.304 - 1TET C4 5 0.867 2.918 0.305 - 1TET C5 6 0.871 2.804 0.382 - 1TET C6 7 0.980 2.710 0.374 - 1TET C7 8 1.118 2.743 0.361 - 1TET C8 9 1.212 2.642 0.340 - 1TET C9 10 1.181 2.504 0.343 - 1TET O2 11 1.287 2.417 0.328 - 1TET C10 12 1.250 2.281 0.342 - 1TET C11 13 1.040 2.478 0.349 - 1TET C12 14 0.945 2.576 0.359 - 1TET C13 15 1.172 2.879 0.380 - 1TET C14 16 1.142 2.951 0.494 - 1TET C15 17 1.194 3.079 0.517 - 1TET C16 18 1.269 3.146 0.421 - 1TET C17 19 1.296 3.082 0.296 - 1TET C18 20 1.250 2.945 0.287 - 1TET C19 21 1.390 3.135 0.191 - 1TET N1 22 1.507 3.053 0.177 - 1TET C20 23 1.438 3.278 0.193 - 1TET C21 24 0.772 2.784 0.483 - 1TET C22 25 0.657 2.863 0.483 - 1TET H1 26 0.757 3.085 0.243 - 1TET H2 27 0.945 2.928 0.231 - 1TET H3 28 1.318 2.665 0.329 - 1TET H4 29 1.192 2.240 0.259 - 1TET H5 30 1.187 2.266 0.430 - 1TET H6 31 1.339 2.220 0.360 - 1TET H7 32 0.995 2.380 0.335 - 1TET H8 33 0.840 2.544 0.352 - 1TET H9 34 1.083 2.897 0.568 - 1TET H10 35 1.172 3.123 0.614 - 1TET H11 36 1.308 3.242 0.450 - 1TET H12 37 1.277 2.885 0.201 - 1TET H13 38 1.339 3.133 0.094 - 1TET H14 39 1.582 3.065 0.245 - 1TET H15 40 1.508 3.299 0.112 - 1TET H16 41 1.494 3.304 0.284 - 1TET H17 42 1.352 3.344 0.185 - 1TET H18 43 0.775 2.702 0.554 - 1TET H19 44 0.578 2.842 0.556 - 2TET C23 45 1.532 2.964 0.083 - 2TET O3 46 1.437 2.930 0.004 - 2TET C24 47 1.664 2.893 0.087 - 2TET C25 48 1.683 2.764 0.034 - 2TET C26 49 1.814 2.708 0.025 - 2TET C27 50 1.923 2.783 0.062 - 2TET C28 51 2.059 2.737 0.042 - 2TET C29 52 2.163 2.813 -0.015 - 2TET C30 53 2.292 2.765 -0.010 - 2TET C31 54 2.319 2.638 0.046 - 2TET O4 55 2.454 2.598 0.062 - 2TET C32 56 2.490 2.476 -0.004 - 2TET C33 57 2.220 2.559 0.098 - 2TET C34 58 2.093 2.609 0.093 - 2TET C35 59 2.140 2.948 -0.075 - 2TET C36 60 2.186 3.065 -0.016 - 2TET C37 61 2.157 3.190 -0.064 - 2TET C38 62 2.074 3.209 -0.171 - 2TET C39 63 2.015 3.097 -0.233 - 2TET C40 64 2.050 2.965 -0.187 - 2TET C41 65 1.923 3.122 -0.350 - 2TET N2 66 1.804 3.038 -0.336 - 2TET C42 67 1.991 3.082 -0.487 - 2TET C43 68 1.907 2.908 0.119 - 2TET C44 69 1.778 2.961 0.138 - 2TET H20 70 1.605 2.693 0.010 - 2TET H21 71 1.830 2.605 -0.006 - 2TET H22 72 2.372 2.830 -0.045 - 2TET H23 73 2.486 2.492 -0.113 - 2TET H24 74 2.425 2.392 0.015 - 2TET H25 75 2.592 2.447 0.024 - 2TET H26 76 2.242 2.457 0.128 - 2TET H27 77 2.017 2.545 0.138 - 2TET H28 78 2.252 3.064 0.070 - 2TET H29 79 2.210 3.275 -0.022 - 2TET H30 80 2.051 3.314 -0.185 - 2TET H31 81 2.020 2.876 -0.241 - 2TET H32 82 1.892 3.227 -0.350 - 2TET H33 83 1.821 2.953 -0.282 - 2TET H34 84 2.072 3.152 -0.509 - 2TET H35 85 1.921 3.087 -0.570 - 2TET H36 86 2.023 2.977 -0.483 - 2TET H37 87 1.993 2.960 0.162 - 2TET H38 88 1.764 3.050 0.199 - 3TET C45 89 1.688 3.049 -0.410 - 3TET O5 90 1.677 3.145 -0.482 - 3TET C46 91 1.577 2.945 -0.405 - 3TET C47 92 1.589 2.836 -0.318 - 3TET C48 93 1.491 2.733 -0.327 - 3TET C49 94 1.383 2.736 -0.413 - 3TET C50 95 1.286 2.624 -0.411 - 3TET C51 96 1.143 2.632 -0.400 - 3TET C52 97 1.070 2.515 -0.398 - 3TET C53 98 1.127 2.388 -0.395 - 3TET O6 99 1.060 2.269 -0.393 - 3TET C54 100 0.936 2.259 -0.326 - 3TET C55 101 1.265 2.381 -0.408 - 3TET C56 102 1.342 2.495 -0.419 - 3TET C57 103 1.073 2.761 -0.386 - 3TET C58 104 0.963 2.795 -0.466 - 3TET C59 105 0.902 2.917 -0.460 - 3TET C60 106 0.942 3.010 -0.366 - 3TET C61 107 1.047 2.977 -0.278 - 3TET C62 108 1.118 2.854 -0.285 - 3TET C63 109 1.084 3.074 -0.173 - 3TET N3 110 1.219 3.123 -0.184 - 3TET C64 111 1.081 3.002 -0.028 - 3TET C65 112 1.369 2.846 -0.495 - 3TET C66 113 1.466 2.948 -0.485 - 3TET H39 114 1.675 2.824 -0.252 - 3TET H40 115 1.518 2.652 -0.261 - 3TET H41 116 0.963 2.528 -0.397 - 3TET H42 117 0.863 2.206 -0.388 - 3TET H43 118 0.898 2.358 -0.300 - 3TET H44 119 0.963 2.207 -0.233 - 3TET H45 120 1.311 2.282 -0.407 - 3TET H46 121 1.446 2.475 -0.437 - 3TET H47 122 0.936 2.729 -0.548 - 3TET H48 123 0.820 2.941 -0.528 - 3TET H49 124 0.889 3.104 -0.357 - 3TET H50 125 1.207 2.829 -0.228 - 3TET H51 126 1.014 3.158 -0.167 - 3TET H52 127 1.288 3.070 -0.132 - 3TET H53 128 1.108 3.070 0.053 - 3TET H54 129 1.149 2.917 -0.019 - 3TET H55 130 0.980 2.973 -0.000 - 3TET H56 131 1.289 2.859 -0.566 - 3TET H57 132 1.460 3.036 -0.548 - 4TET C67 133 1.257 3.252 -0.217 - 4TET O7 134 1.168 3.328 -0.253 - 4TET C68 135 1.388 3.301 -0.194 - 4TET C69 136 1.491 3.207 -0.180 - 4TET C70 137 1.627 3.254 -0.148 - 4TET C71 138 1.656 3.391 -0.148 - 4TET C72 139 1.788 3.434 -0.107 - 4TET C73 140 1.865 3.536 -0.171 - 4TET C74 141 1.990 3.576 -0.118 - 4TET C75 142 2.037 3.528 0.004 - 4TET O8 143 2.158 3.566 0.063 - 4TET C76 144 2.215 3.687 0.010 - 4TET C77 145 1.961 3.429 0.066 - 4TET C78 146 1.841 3.384 0.016 - 4TET C79 147 1.822 3.591 -0.301 - 4TET C80 148 1.824 3.727 -0.321 - 4TET C81 149 1.795 3.780 -0.448 - 4TET C82 150 1.758 3.704 -0.555 - 4TET C83 151 1.738 3.565 -0.529 - 4TET C84 152 1.777 3.513 -0.408 - 4TET C85 153 1.688 3.473 -0.644 - 4TET N4 154 1.583 3.383 -0.608 - 4TET C86 155 1.791 3.379 -0.702 - 4TET C87 156 1.553 3.480 -0.168 - 4TET C88 157 1.424 3.443 -0.191 - 4TET H58 158 1.469 3.101 -0.185 - 4TET H59 159 1.712 3.190 -0.129 - 4TET H60 160 2.044 3.646 -0.180 - 4TET H61 161 2.310 3.711 0.060 - 4TET H62 162 2.141 3.766 0.028 - 4TET H63 163 2.244 3.689 -0.096 - 4TET H64 164 2.007 3.390 0.156 - 4TET H65 165 1.786 3.311 0.076 - 4TET H66 166 1.848 3.797 -0.241 - 4TET H67 167 1.796 3.887 -0.471 - 4TET H68 168 1.725 3.755 -0.644 - 4TET H69 169 1.762 3.405 -0.403 - 4TET H70 170 1.657 3.542 -0.723 - 4TET H71 171 1.600 3.302 -0.549 - 4TET H72 172 1.746 3.324 -0.786 - 4TET H73 173 1.832 3.309 -0.628 - 4TET H74 174 1.872 3.439 -0.745 - 4TET H75 175 1.571 3.586 -0.155 - 4TET H76 176 1.347 3.520 -0.202 - 5CAP C89 177 0.411 3.263 0.350 - 5CAP O9 178 0.525 3.178 0.324 - 5CAP H77 179 0.323 3.230 0.295 - 5CAP H78 180 0.438 3.363 0.316 - 5CAP H79 181 0.393 3.272 0.458 - 6CAP C90 182 1.221 3.266 -0.829 - 6CAP C91 183 1.239 3.275 -0.669 - 6CAP C92 184 1.194 3.145 -0.605 - 6CAP C93 185 1.153 3.383 -0.609 - 6CAP O10 186 1.374 3.288 -0.616 - 6CAP C94 187 1.455 3.388 -0.663 - 6CAP O11 188 1.429 3.473 -0.746 - 6CAP H80 189 1.127 3.213 -0.847 - 6CAP H81 190 1.300 3.207 -0.877 - 6CAP H82 191 1.227 3.364 -0.876 - 6CAP H83 192 1.086 3.130 -0.607 - 6CAP H84 193 1.229 3.147 -0.501 - 6CAP H85 194 1.242 3.061 -0.658 - 6CAP H86 195 1.154 3.382 -0.500 - 6CAP H87 196 1.182 3.484 -0.643 - 6CAP H88 197 1.048 3.370 -0.639 - 4.33669 4.33669 4.33669 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 95400.0 - 197 - 1TET C1 1 0.587 3.172 0.346 - 1TET O1 2 0.504 3.179 0.440 - 1TET C2 3 0.675 3.053 0.348 - 1TET C3 4 0.785 3.047 0.266 - 1TET C4 5 0.872 2.939 0.271 - 1TET C5 6 0.846 2.826 0.354 - 1TET C6 7 0.942 2.705 0.362 - 1TET C7 8 1.075 2.723 0.406 - 1TET C8 9 1.161 2.612 0.414 - 1TET C9 10 1.120 2.485 0.387 - 1TET O2 11 1.215 2.391 0.390 - 1TET C10 12 1.168 2.253 0.410 - 1TET C11 13 0.988 2.465 0.357 - 1TET C12 14 0.902 2.571 0.341 - 1TET C13 15 1.131 2.860 0.420 - 1TET C14 16 1.122 2.931 0.544 - 1TET C15 17 1.185 3.057 0.563 - 1TET C16 18 1.268 3.112 0.466 - 1TET C17 19 1.283 3.047 0.340 - 1TET C18 20 1.211 2.923 0.324 - 1TET C19 21 1.356 3.111 0.220 - 1TET N1 22 1.482 3.047 0.197 - 1TET C20 23 1.379 3.263 0.234 - 1TET C21 24 0.732 2.831 0.439 - 1TET C22 25 0.645 2.939 0.429 - 1TET H1 26 0.802 3.123 0.190 - 1TET H2 27 0.964 2.948 0.215 - 1TET H3 28 1.268 2.628 0.421 - 1TET H4 29 1.104 2.246 0.498 - 1TET H5 30 1.254 2.186 0.422 - 1TET H6 31 1.111 2.226 0.320 - 1TET H7 32 0.949 2.365 0.336 - 1TET H8 33 0.802 2.556 0.304 - 1TET H9 34 1.065 2.898 0.630 - 1TET H10 35 1.167 3.111 0.654 - 1TET H11 36 1.310 3.210 0.483 - 1TET H12 37 1.229 2.870 0.231 - 1TET H13 38 1.291 3.103 0.131 - 1TET H14 39 1.561 3.058 0.262 - 1TET H15 40 1.419 3.308 0.142 - 1TET H16 41 1.447 3.290 0.315 - 1TET H17 42 1.286 3.317 0.257 - 1TET H18 43 0.712 2.751 0.509 - 1TET H19 44 0.552 2.945 0.486 - 2TET C23 45 1.506 2.948 0.103 - 2TET O3 46 1.422 2.916 0.026 - 2TET C24 47 1.645 2.901 0.080 - 2TET C25 48 1.675 2.772 0.035 - 2TET C26 49 1.800 2.722 0.024 - 2TET C27 50 1.908 2.796 0.067 - 2TET C28 51 2.044 2.733 0.062 - 2TET C29 52 2.153 2.781 0.000 - 2TET C30 53 2.280 2.715 0.003 - 2TET C31 54 2.292 2.596 0.074 - 2TET O4 55 2.408 2.518 0.072 - 2TET C32 56 2.512 2.558 0.155 - 2TET C33 57 2.173 2.541 0.134 - 2TET C34 58 2.050 2.606 0.124 - 2TET C35 59 2.147 2.905 -0.079 - 2TET C36 60 2.230 3.013 -0.044 - 2TET C37 61 2.209 3.136 -0.114 - 2TET C38 62 2.109 3.150 -0.215 - 2TET C39 63 2.035 3.042 -0.258 - 2TET C40 64 2.053 2.919 -0.184 - 2TET C41 65 1.931 3.075 -0.366 - 2TET N2 66 1.815 2.992 -0.355 - 2TET C42 67 1.986 3.046 -0.502 - 2TET C43 68 1.887 2.929 0.103 - 2TET C44 69 1.760 2.983 0.106 - 2TET H20 70 1.591 2.713 0.003 - 2TET H21 71 1.811 2.617 -0.005 - 2TET H22 72 2.367 2.755 -0.048 - 2TET H23 73 2.483 2.646 0.212 - 2TET H24 74 2.601 2.584 0.096 - 2TET H25 75 2.534 2.479 0.229 - 2TET H26 76 2.188 2.444 0.184 - 2TET H27 77 1.962 2.561 0.169 - 2TET H28 78 2.298 3.000 0.039 - 2TET H29 79 2.264 3.220 -0.073 - 2TET H30 80 2.092 3.252 -0.249 - 2TET H31 81 1.991 2.834 -0.212 - 2TET H32 82 1.903 3.180 -0.358 - 2TET H33 83 1.825 2.897 -0.319 - 2TET H34 84 1.912 3.037 -0.581 - 2TET H35 85 2.040 2.950 -0.509 - 2TET H36 86 2.063 3.118 -0.531 - 2TET H37 87 1.974 2.991 0.120 - 2TET H38 88 1.745 3.086 0.136 - 3TET C45 89 1.691 3.024 -0.408 - 3TET O5 90 1.691 3.122 -0.483 - 3TET C46 91 1.573 2.933 -0.398 - 3TET C47 92 1.582 2.824 -0.315 - 3TET C48 93 1.478 2.736 -0.301 - 3TET C49 94 1.368 2.745 -0.384 - 3TET C50 95 1.275 2.630 -0.382 - 3TET C51 96 1.133 2.651 -0.375 - 3TET C52 97 1.052 2.533 -0.379 - 3TET C53 98 1.107 2.405 -0.409 - 3TET O6 99 1.015 2.304 -0.436 - 3TET C54 100 1.048 2.220 -0.549 - 3TET C55 101 1.249 2.393 -0.418 - 3TET C56 102 1.326 2.504 -0.405 - 3TET C57 103 1.061 2.778 -0.373 - 3TET C58 104 0.964 2.810 -0.470 - 3TET C59 105 0.910 2.938 -0.472 - 3TET C60 106 0.943 3.027 -0.372 - 3TET C61 107 1.039 2.999 -0.275 - 3TET C62 108 1.104 2.877 -0.284 - 3TET C63 109 1.070 3.110 -0.175 - 3TET N3 110 1.215 3.134 -0.184 - 3TET C64 111 1.036 3.063 -0.034 - 3TET C65 112 1.356 2.860 -0.463 - 3TET C66 113 1.456 2.959 -0.469 - 3TET H39 114 1.664 2.805 -0.248 - 3TET H40 115 1.483 2.651 -0.234 - 3TET H41 116 0.944 2.543 -0.382 - 3TET H42 117 1.147 2.177 -0.535 - 3TET H43 118 1.042 2.272 -0.645 - 3TET H44 119 0.983 2.133 -0.563 - 3TET H45 120 1.296 2.298 -0.442 - 3TET H46 121 1.430 2.477 -0.425 - 3TET H47 122 0.933 2.745 -0.550 - 3TET H48 123 0.851 2.970 -0.556 - 3TET H49 124 0.890 3.122 -0.376 - 3TET H50 125 1.185 2.854 -0.216 - 3TET H51 126 1.020 3.202 -0.201 - 3TET H52 127 1.282 3.066 -0.220 - 3TET H53 128 1.070 3.132 0.044 - 3TET H54 129 1.085 2.969 -0.007 - 3TET H55 130 0.927 3.048 -0.024 - 3TET H56 131 1.271 2.862 -0.532 - 3TET H57 132 1.446 3.050 -0.527 - 4TET C67 133 1.270 3.261 -0.155 - 4TET O7 134 1.185 3.347 -0.128 - 4TET C68 135 1.407 3.302 -0.163 - 4TET C69 136 1.509 3.204 -0.163 - 4TET C70 137 1.642 3.237 -0.149 - 4TET C71 138 1.687 3.374 -0.145 - 4TET C72 139 1.831 3.412 -0.125 - 4TET C73 140 1.892 3.500 -0.206 - 4TET C74 141 2.024 3.544 -0.179 - 4TET C75 142 2.093 3.491 -0.067 - 4TET O8 143 2.222 3.522 -0.025 - 4TET C76 144 2.275 3.648 -0.058 - 4TET C77 145 2.036 3.396 0.005 - 4TET C78 146 1.900 3.356 -0.016 - 4TET C79 147 1.836 3.563 -0.320 - 4TET C80 148 1.839 3.704 -0.326 - 4TET C81 149 1.786 3.766 -0.441 - 4TET C82 150 1.730 3.687 -0.547 - 4TET C83 151 1.725 3.543 -0.542 - 4TET C84 152 1.790 3.487 -0.427 - 4TET C85 153 1.685 3.461 -0.660 - 4TET N4 154 1.584 3.373 -0.604 - 4TET C86 155 1.795 3.384 -0.726 - 4TET C87 156 1.588 3.474 -0.162 - 4TET C88 157 1.452 3.435 -0.171 - 4TET H58 158 1.476 3.101 -0.154 - 4TET H59 159 1.716 3.158 -0.147 - 4TET H60 160 2.080 3.614 -0.240 - 4TET H61 161 2.224 3.725 -0.000 - 4TET H62 162 2.269 3.671 -0.165 - 4TET H63 163 2.377 3.642 -0.022 - 4TET H64 164 2.094 3.352 0.085 - 4TET H65 165 1.858 3.286 0.055 - 4TET H66 166 1.884 3.766 -0.250 - 4TET H67 167 1.789 3.874 -0.449 - 4TET H68 168 1.693 3.740 -0.635 - 4TET H69 169 1.784 3.379 -0.427 - 4TET H70 170 1.649 3.534 -0.732 - 4TET H71 171 1.612 3.278 -0.578 - 4TET H72 172 1.838 3.307 -0.662 - 4TET H73 173 1.874 3.453 -0.759 - 4TET H74 174 1.759 3.333 -0.815 - 4TET H75 175 1.611 3.580 -0.165 - 4TET H76 176 1.381 3.515 -0.188 - 5CAP C89 177 0.498 3.351 0.211 - 5CAP O9 178 0.608 3.269 0.251 - 5CAP H77 179 0.402 3.311 0.177 - 5CAP H78 180 0.533 3.396 0.117 - 5CAP H79 181 0.476 3.428 0.285 - 6CAP C90 182 1.163 3.308 -0.739 - 6CAP C91 183 1.235 3.289 -0.600 - 6CAP C92 184 1.182 3.156 -0.546 - 6CAP C93 185 1.196 3.396 -0.497 - 6CAP O10 186 1.371 3.274 -0.619 - 6CAP C94 187 1.451 3.385 -0.630 - 6CAP O11 188 1.417 3.494 -0.675 - 6CAP H80 189 1.220 3.378 -0.801 - 6CAP H81 190 1.059 3.340 -0.726 - 6CAP H82 191 1.166 3.214 -0.794 - 6CAP H83 192 1.224 3.133 -0.447 - 6CAP H84 193 1.197 3.075 -0.617 - 6CAP H85 194 1.073 3.164 -0.540 - 6CAP H86 195 1.092 3.380 -0.466 - 6CAP H87 196 1.260 3.403 -0.409 - 6CAP H88 197 1.202 3.493 -0.547 - 4.33375 4.33375 4.33375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 95600.0 - 197 - 1TET C1 1 1.509 2.253 -0.053 - 1TET O1 2 1.600 2.334 -0.064 - 1TET C2 3 1.405 2.278 0.053 - 1TET C3 4 1.407 2.403 0.126 - 1TET C4 5 1.309 2.428 0.217 - 1TET C5 6 1.198 2.333 0.231 - 1TET C6 7 1.095 2.356 0.331 - 1TET C7 8 1.019 2.473 0.344 - 1TET C8 9 0.937 2.489 0.453 - 1TET C9 10 0.926 2.392 0.552 - 1TET O2 11 0.839 2.411 0.661 - 1TET C10 12 0.896 2.377 0.784 - 1TET C11 13 0.994 2.274 0.541 - 1TET C12 14 1.080 2.254 0.428 - 1TET C13 15 1.028 2.584 0.252 - 1TET C14 16 1.013 2.555 0.117 - 1TET C15 17 1.013 2.660 0.028 - 1TET C16 18 1.027 2.792 0.068 - 1TET C17 19 1.041 2.822 0.204 - 1TET C18 20 1.034 2.719 0.297 - 1TET C19 21 1.071 2.961 0.251 - 1TET N1 22 1.211 2.966 0.301 - 1TET C20 23 0.977 3.015 0.354 - 1TET C21 24 1.194 2.217 0.158 - 1TET C22 25 1.298 2.187 0.066 - 1TET H1 26 1.488 2.473 0.118 - 1TET H2 27 1.319 2.517 0.279 - 1TET H3 28 0.869 2.572 0.472 - 1TET H4 29 0.928 2.273 0.794 - 1TET H5 30 0.828 2.394 0.870 - 1TET H6 31 0.993 2.424 0.796 - 1TET H7 32 0.980 2.192 0.611 - 1TET H8 33 1.132 2.159 0.427 - 1TET H9 34 0.998 2.455 0.078 - 1TET H10 35 0.995 2.632 -0.075 - 1TET H11 36 1.028 2.877 -0.002 - 1TET H12 37 1.040 2.736 0.404 - 1TET H13 38 1.055 3.027 0.166 - 1TET H14 39 1.246 2.879 0.339 - 1TET H15 40 0.987 3.123 0.366 - 1TET H16 41 0.996 2.969 0.451 - 1TET H17 42 0.877 2.987 0.318 - 1TET H18 43 1.107 2.152 0.164 - 1TET H19 44 1.297 2.096 0.008 - 2TET C23 45 1.291 3.083 0.317 - 2TET O3 46 1.247 3.184 0.273 - 2TET C24 47 1.419 3.067 0.381 - 2TET C25 48 1.484 2.946 0.392 - 2TET C26 49 1.612 2.936 0.454 - 2TET C27 50 1.675 3.046 0.510 - 2TET C28 51 1.813 3.035 0.576 - 2TET C29 52 1.914 3.133 0.553 - 2TET C30 53 2.032 3.128 0.632 - 2TET C31 54 2.058 3.032 0.729 - 2TET O4 55 2.172 3.034 0.808 - 2TET C32 56 2.228 2.910 0.842 - 2TET C33 57 1.963 2.929 0.746 - 2TET C34 58 1.838 2.939 0.672 - 2TET C35 59 1.910 3.235 0.450 - 2TET C36 60 1.938 3.368 0.479 - 2TET C37 61 1.965 3.463 0.376 - 2TET C38 62 1.936 3.422 0.242 - 2TET C39 63 1.890 3.292 0.210 - 2TET C40 64 1.882 3.196 0.313 - 2TET C41 65 1.864 3.258 0.067 - 2TET N2 66 1.726 3.222 0.035 - 2TET C42 67 1.967 3.143 0.033 - 2TET C43 68 1.605 3.166 0.498 - 2TET C44 69 1.478 3.180 0.436 - 2TET H20 70 1.447 2.857 0.343 - 2TET H21 71 1.655 2.837 0.464 - 2TET H22 72 2.112 3.201 0.619 - 2TET H23 73 2.158 2.857 0.907 - 2TET H24 74 2.327 2.918 0.889 - 2TET H25 75 2.243 2.852 0.751 - 2TET H26 76 1.972 2.841 0.808 - 2TET H27 77 1.765 2.858 0.683 - 2TET H28 78 1.943 3.397 0.584 - 2TET H29 79 1.996 3.565 0.396 - 2TET H30 80 1.946 3.496 0.164 - 2TET H31 81 1.868 3.093 0.288 - 2TET H32 82 1.886 3.347 0.006 - 2TET H33 83 1.663 3.203 0.113 - 2TET H34 84 1.960 3.110 -0.071 - 2TET H35 85 1.949 3.052 0.089 - 2TET H36 86 2.067 3.184 0.051 - 2TET H37 87 1.656 3.251 0.542 - 2TET H38 88 1.437 3.279 0.430 - 3TET C45 89 1.675 3.208 -0.094 - 3TET O5 90 1.754 3.235 -0.186 - 3TET C46 91 1.538 3.179 -0.119 - 3TET C47 92 1.502 3.136 -0.244 - 3TET C48 93 1.363 3.113 -0.276 - 3TET C49 94 1.265 3.130 -0.179 - 3TET C50 95 1.122 3.105 -0.214 - 3TET C51 96 1.073 3.005 -0.303 - 3TET C52 97 0.936 3.011 -0.330 - 3TET C53 98 0.846 3.097 -0.270 - 3TET O6 99 0.719 3.082 -0.310 - 3TET C54 100 0.622 3.183 -0.267 - 3TET C55 101 0.889 3.182 -0.174 - 3TET C56 102 1.026 3.193 -0.154 - 3TET C57 103 1.164 2.892 -0.348 - 3TET C58 104 1.251 2.816 -0.263 - 3TET C59 105 1.321 2.711 -0.322 - 3TET C60 106 1.297 2.677 -0.456 - 3TET C61 107 1.211 2.747 -0.538 - 3TET C62 108 1.143 2.855 -0.485 - 3TET C63 109 1.183 2.705 -0.674 - 3TET N3 110 1.205 2.821 -0.755 - 3TET C64 111 1.039 2.647 -0.684 - 3TET C65 112 1.307 3.168 -0.051 - 3TET C66 113 1.442 3.194 -0.019 - 3TET H39 114 1.578 3.125 -0.320 - 3TET H40 115 1.333 3.084 -0.377 - 3TET H41 116 0.898 2.944 -0.406 - 3TET H42 117 0.597 3.161 -0.163 - 3TET H43 118 0.528 3.166 -0.321 - 3TET H44 119 0.655 3.287 -0.283 - 3TET H45 120 0.820 3.247 -0.122 - 3TET H46 121 1.062 3.264 -0.080 - 3TET H47 122 1.257 2.847 -0.160 - 3TET H48 123 1.403 2.667 -0.263 - 3TET H49 124 1.349 2.590 -0.494 - 3TET H50 125 1.070 2.903 -0.549 - 3TET H51 126 1.259 2.629 -0.700 - 3TET H52 127 1.226 2.911 -0.711 - 3TET H53 128 1.018 2.639 -0.791 - 3TET H54 129 0.970 2.716 -0.634 - 3TET H55 130 1.035 2.545 -0.645 - 3TET H56 131 1.229 3.177 0.026 - 3TET H57 132 1.466 3.235 0.079 - 4TET C67 133 1.251 2.833 -0.884 - 4TET O7 134 1.258 2.736 -0.958 - 4TET C68 135 1.311 2.967 -0.925 - 4TET C69 136 1.309 3.080 -0.841 - 4TET C70 137 1.368 3.201 -0.872 - 4TET C71 138 1.438 3.212 -0.997 - 4TET C72 139 1.506 3.341 -1.030 - 4TET C73 140 1.595 3.414 -0.947 - 4TET C74 141 1.648 3.535 -0.993 - 4TET C75 142 1.610 3.590 -1.118 - 4TET O8 143 1.643 3.716 -1.160 - 4TET C76 144 1.690 3.814 -1.060 - 4TET C77 145 1.517 3.515 -1.198 - 4TET C78 146 1.467 3.393 -1.152 - 4TET C79 147 1.639 3.361 -0.811 - 4TET C80 148 1.684 3.228 -0.798 - 4TET C81 149 1.728 3.182 -0.674 - 4TET C82 150 1.730 3.262 -0.560 - 4TET C83 151 1.679 3.395 -0.570 - 4TET C84 152 1.639 3.445 -0.698 - 4TET C85 153 1.668 3.491 -0.456 - 4TET N4 154 1.782 3.460 -0.365 - 4TET C86 155 1.527 3.494 -0.388 - 4TET C87 156 1.438 3.100 -1.080 - 4TET C88 157 1.384 2.978 -1.042 - 4TET H58 158 1.259 3.076 -0.744 - 4TET H59 159 1.371 3.286 -0.805 - 4TET H60 160 1.718 3.586 -0.928 - 4TET H61 161 1.700 3.914 -1.104 - 4TET H62 162 1.785 3.781 -1.018 - 4TET H63 163 1.615 3.817 -0.981 - 4TET H64 164 1.488 3.553 -1.295 - 4TET H65 165 1.393 3.335 -1.206 - 4TET H66 166 1.670 3.161 -0.882 - 4TET H67 167 1.756 3.077 -0.672 - 4TET H68 168 1.759 3.228 -0.460 - 4TET H69 169 1.594 3.544 -0.698 - 4TET H70 170 1.673 3.595 -0.491 - 4TET H71 171 1.788 3.369 -0.321 - 4TET H72 172 1.516 3.399 -0.336 - 4TET H73 173 1.450 3.509 -0.464 - 4TET H74 174 1.523 3.576 -0.317 - 4TET H75 175 1.500 3.105 -1.168 - 4TET H76 176 1.400 2.894 -1.110 - 5CAP C89 177 1.605 2.118 -0.219 - 5CAP O9 178 1.505 2.139 -0.119 - 5CAP H77 179 1.706 2.114 -0.175 - 5CAP H78 180 1.603 2.195 -0.296 - 5CAP H79 181 1.585 2.025 -0.273 - 6CAP C90 182 2.191 3.573 -0.362 - 6CAP C91 183 2.105 3.568 -0.238 - 6CAP C92 184 2.076 3.706 -0.173 - 6CAP C93 185 2.172 3.475 -0.133 - 6CAP O10 186 1.979 3.498 -0.256 - 6CAP C94 187 1.890 3.543 -0.343 - 6CAP O11 188 1.893 3.654 -0.392 - 6CAP H80 189 2.278 3.633 -0.336 - 6CAP H81 190 2.137 3.622 -0.444 - 6CAP H82 191 2.222 3.474 -0.394 - 6CAP H83 192 2.077 3.786 -0.248 - 6CAP H84 193 2.152 3.721 -0.097 - 6CAP H85 194 1.977 3.709 -0.127 - 6CAP H86 195 2.182 3.373 -0.170 - 6CAP H87 196 2.269 3.517 -0.103 - 6CAP H88 197 2.111 3.473 -0.042 - 4.33100 4.33100 4.33100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96200.0 - 197 - 1TET C1 1 1.757 2.934 1.251 - 1TET O1 2 1.732 3.031 1.322 - 1TET C2 3 1.659 2.891 1.146 - 1TET C3 4 1.548 2.970 1.111 - 1TET C4 5 1.458 2.932 1.013 - 1TET C5 6 1.470 2.811 0.950 - 1TET C6 7 1.373 2.748 0.860 - 1TET C7 8 1.328 2.819 0.746 - 1TET C8 9 1.234 2.759 0.669 - 1TET C9 10 1.184 2.629 0.691 - 1TET O2 11 1.088 2.568 0.618 - 1TET C10 12 1.031 2.635 0.506 - 1TET C11 13 1.242 2.550 0.797 - 1TET C12 14 1.330 2.613 0.884 - 1TET C13 15 1.387 2.949 0.702 - 1TET C14 16 1.305 3.059 0.687 - 1TET C15 17 1.349 3.186 0.647 - 1TET C16 18 1.489 3.201 0.620 - 1TET C17 19 1.576 3.095 0.646 - 1TET C18 20 1.528 2.969 0.675 - 1TET C19 21 1.725 3.116 0.637 - 1TET N1 22 1.785 3.030 0.546 - 1TET C20 23 1.798 3.093 0.770 - 1TET C21 24 1.579 2.729 0.979 - 1TET C22 25 1.672 2.773 1.077 - 1TET H1 26 1.533 3.068 1.154 - 1TET H2 27 1.375 3.001 0.995 - 1TET H3 28 1.207 2.814 0.579 - 1TET H4 29 0.980 2.724 0.544 - 1TET H5 30 0.970 2.565 0.448 - 1TET H6 31 1.113 2.653 0.436 - 1TET H7 32 1.216 2.445 0.814 - 1TET H8 33 1.367 2.555 0.968 - 1TET H9 34 1.198 3.050 0.699 - 1TET H10 35 1.274 3.263 0.630 - 1TET H11 36 1.520 3.303 0.599 - 1TET H12 37 1.592 2.886 0.700 - 1TET H13 38 1.750 3.219 0.610 - 1TET H14 39 1.735 2.947 0.513 - 1TET H15 40 1.768 2.997 0.812 - 1TET H16 41 1.759 3.164 0.844 - 1TET H17 42 1.906 3.103 0.763 - 1TET H18 43 1.592 2.637 0.923 - 1TET H19 44 1.764 2.715 1.089 - 2TET C23 45 1.904 3.068 0.473 - 2TET O3 46 1.957 3.178 0.479 - 2TET C24 47 1.946 2.959 0.378 - 2TET C25 48 2.019 2.990 0.263 - 2TET C26 49 2.071 2.881 0.181 - 2TET C27 50 2.036 2.753 0.208 - 2TET C28 51 2.075 2.639 0.122 - 2TET C29 52 2.054 2.639 -0.023 - 2TET C30 53 2.110 2.532 -0.097 - 2TET C31 54 2.169 2.419 -0.037 - 2TET O4 55 2.228 2.304 -0.093 - 2TET C32 56 2.211 2.293 -0.238 - 2TET C33 57 2.180 2.417 0.104 - 2TET C34 58 2.134 2.525 0.182 - 2TET C35 59 1.977 2.735 -0.100 - 2TET C36 60 2.031 2.804 -0.217 - 2TET C37 61 1.952 2.888 -0.293 - 2TET C38 62 1.819 2.910 -0.260 - 2TET C39 63 1.765 2.852 -0.145 - 2TET C40 64 1.847 2.772 -0.061 - 2TET C41 65 1.620 2.868 -0.102 - 2TET N2 66 1.529 2.821 -0.208 - 2TET C42 67 1.613 3.017 -0.063 - 2TET C43 68 1.965 2.730 0.321 - 2TET C44 69 1.922 2.830 0.415 - 2TET H20 70 2.043 3.090 0.231 - 2TET H21 71 2.133 2.905 0.097 - 2TET H22 72 2.106 2.531 -0.205 - 2TET H23 73 2.266 2.369 -0.293 - 2TET H24 74 2.107 2.299 -0.274 - 2TET H25 75 2.246 2.198 -0.281 - 2TET H26 76 2.227 2.328 0.145 - 2TET H27 77 2.148 2.510 0.288 - 2TET H28 78 2.136 2.798 -0.239 - 2TET H29 79 1.987 2.944 -0.378 - 2TET H30 80 1.767 2.975 -0.329 - 2TET H31 81 1.801 2.725 0.026 - 2TET H32 82 1.602 2.807 -0.013 - 2TET H33 83 1.560 2.838 -0.304 - 2TET H34 84 1.509 3.050 -0.052 - 2TET H35 85 1.652 3.073 -0.148 - 2TET H36 86 1.671 3.037 0.027 - 2TET H37 87 1.944 2.626 0.342 - 2TET H38 88 1.877 2.795 0.508 - 3TET C45 89 1.390 2.827 -0.192 - 3TET O5 90 1.345 2.853 -0.079 - 3TET C46 91 1.307 2.837 -0.312 - 3TET C47 92 1.329 2.743 -0.415 - 3TET C48 93 1.243 2.749 -0.521 - 3TET C49 94 1.149 2.846 -0.541 - 3TET C50 95 1.071 2.843 -0.666 - 3TET C51 96 1.129 2.817 -0.795 - 3TET C52 97 1.046 2.809 -0.902 - 3TET C53 98 0.905 2.821 -0.893 - 3TET O6 99 0.837 2.820 -1.011 - 3TET C54 100 0.709 2.753 -1.021 - 3TET C55 101 0.852 2.849 -0.769 - 3TET C56 102 0.935 2.863 -0.656 - 3TET C57 103 1.273 2.809 -0.822 - 3TET C58 104 1.318 2.686 -0.870 - 3TET C59 105 1.456 2.660 -0.883 - 3TET C60 106 1.550 2.762 -0.852 - 3TET C61 107 1.511 2.889 -0.808 - 3TET C62 108 1.367 2.912 -0.797 - 3TET C63 109 1.617 2.993 -0.775 - 3TET N3 110 1.552 3.086 -0.690 - 3TET C64 111 1.657 3.072 -0.903 - 3TET C65 112 1.141 2.945 -0.445 - 3TET C66 113 1.212 2.938 -0.322 - 3TET H39 114 1.408 2.670 -0.412 - 3TET H40 115 1.242 2.668 -0.592 - 3TET H41 116 1.086 2.786 -1.000 - 3TET H42 117 0.657 2.745 -0.925 - 3TET H43 118 0.728 2.650 -1.054 - 3TET H44 119 0.644 2.806 -1.092 - 3TET H45 120 0.749 2.866 -0.738 - 3TET H46 121 0.887 2.881 -0.560 - 3TET H47 122 1.244 2.607 -0.882 - 3TET H48 123 1.489 2.561 -0.916 - 3TET H49 124 1.656 2.741 -0.864 - 3TET H50 125 1.323 3.001 -0.755 - 3TET H51 126 1.707 2.950 -0.731 - 3TET H52 127 1.545 3.183 -0.720 - 3TET H53 128 1.737 3.144 -0.884 - 3TET H54 129 1.567 3.126 -0.933 - 3TET H55 130 1.693 3.002 -0.978 - 3TET H56 131 1.078 3.028 -0.476 - 3TET H57 132 1.188 3.014 -0.249 - 4TET C67 133 1.531 3.069 -0.554 - 4TET O7 134 1.580 2.971 -0.493 - 4TET C68 135 1.439 3.154 -0.484 - 4TET C69 136 1.449 3.167 -0.346 - 4TET C70 137 1.353 3.244 -0.272 - 4TET C71 138 1.239 3.288 -0.336 - 4TET C72 139 1.131 3.373 -0.272 - 4TET C73 140 1.075 3.490 -0.327 - 4TET C74 141 0.969 3.545 -0.261 - 4TET C75 142 0.921 3.498 -0.142 - 4TET O8 143 0.827 3.577 -0.080 - 4TET C76 144 0.781 3.546 0.052 - 4TET C77 145 0.978 3.383 -0.086 - 4TET C78 146 1.081 3.319 -0.151 - 4TET C79 147 1.109 3.553 -0.453 - 4TET C80 148 1.006 3.583 -0.547 - 4TET C81 149 1.037 3.642 -0.670 - 4TET C82 150 1.164 3.656 -0.707 - 4TET C83 151 1.268 3.635 -0.616 - 4TET C84 152 1.242 3.586 -0.489 - 4TET C85 153 1.415 3.659 -0.654 - 4TET N4 154 1.488 3.534 -0.675 - 4TET C86 155 1.492 3.748 -0.550 - 4TET C87 156 1.223 3.259 -0.477 - 4TET C88 157 1.324 3.208 -0.552 - 4TET H58 158 1.528 3.121 -0.288 - 4TET H59 159 1.376 3.267 -0.169 - 4TET H60 160 0.915 3.632 -0.298 - 4TET H61 161 0.732 3.448 0.045 - 4TET H62 162 0.710 3.622 0.085 - 4TET H63 163 0.860 3.547 0.127 - 4TET H64 164 0.942 3.339 0.006 - 4TET H65 165 1.118 3.230 -0.099 - 4TET H66 166 0.904 3.551 -0.530 - 4TET H67 167 0.960 3.655 -0.744 - 4TET H68 168 1.185 3.692 -0.807 - 4TET H69 169 1.315 3.563 -0.412 - 4TET H70 170 1.426 3.725 -0.740 - 4TET H71 171 1.484 3.467 -0.599 - 4TET H72 172 1.593 3.767 -0.587 - 4TET H73 173 1.498 3.692 -0.456 - 4TET H74 174 1.442 3.844 -0.540 - 4TET H75 175 1.131 3.285 -0.529 - 4TET H76 176 1.303 3.186 -0.657 - 5CAP C89 177 1.963 2.909 1.367 - 5CAP O9 178 1.878 2.870 1.254 - 5CAP H77 179 1.916 2.899 1.465 - 5CAP H78 180 1.992 3.014 1.355 - 5CAP H79 181 2.057 2.854 1.369 - 6CAP C90 182 1.563 3.396 -1.090 - 6CAP C91 183 1.444 3.480 -1.037 - 6CAP C92 184 1.327 3.385 -1.020 - 6CAP C93 185 1.399 3.590 -1.127 - 6CAP O10 186 1.463 3.546 -0.909 - 6CAP C94 187 1.493 3.474 -0.793 - 6CAP O11 188 1.521 3.355 -0.787 - 6CAP H80 189 1.640 3.455 -1.143 - 6CAP H81 190 1.522 3.326 -1.163 - 6CAP H82 191 1.617 3.342 -1.012 - 6CAP H83 192 1.353 3.291 -0.970 - 6CAP H84 193 1.284 3.358 -1.117 - 6CAP H85 194 1.248 3.430 -0.959 - 6CAP H86 195 1.474 3.669 -1.134 - 6CAP H87 196 1.369 3.562 -1.229 - 6CAP H88 197 1.318 3.644 -1.077 - 4.31794 4.31794 4.31794 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96600.0 - 197 - 1TET C1 1 0.921 3.342 0.200 - 1TET O1 2 0.975 3.405 0.291 - 1TET C2 3 0.896 3.201 0.229 - 1TET C3 4 0.954 3.134 0.342 - 1TET C4 5 0.916 3.009 0.374 - 1TET C5 6 0.821 2.936 0.292 - 1TET C6 7 0.764 2.809 0.327 - 1TET C7 8 0.845 2.698 0.363 - 1TET C8 9 0.785 2.573 0.399 - 1TET C9 10 0.646 2.560 0.400 - 1TET O2 11 0.599 2.436 0.420 - 1TET C10 12 0.487 2.416 0.509 - 1TET C11 13 0.566 2.674 0.365 - 1TET C12 14 0.622 2.793 0.328 - 1TET C13 15 0.994 2.706 0.364 - 1TET C14 16 1.060 2.658 0.479 - 1TET C15 17 1.201 2.669 0.486 - 1TET C16 18 1.265 2.742 0.383 - 1TET C17 19 1.203 2.784 0.268 - 1TET C18 20 1.068 2.758 0.256 - 1TET C19 21 1.281 2.845 0.151 - 1TET N1 22 1.426 2.825 0.157 - 1TET C20 23 1.257 2.996 0.149 - 1TET C21 24 0.778 2.998 0.174 - 1TET C22 25 0.809 3.134 0.144 - 1TET H1 26 1.028 3.187 0.401 - 1TET H2 27 0.968 2.960 0.455 - 1TET H3 28 0.849 2.489 0.424 - 1TET H4 29 0.492 2.314 0.549 - 1TET H5 30 0.397 2.424 0.448 - 1TET H6 31 0.488 2.495 0.584 - 1TET H7 32 0.458 2.674 0.370 - 1TET H8 33 0.568 2.881 0.295 - 1TET H9 34 1.000 2.610 0.557 - 1TET H10 35 1.259 2.629 0.569 - 1TET H11 36 1.372 2.749 0.393 - 1TET H12 37 1.020 2.797 0.166 - 1TET H13 38 1.244 2.811 0.055 - 1TET H14 39 1.479 2.904 0.192 - 1TET H15 40 1.291 3.046 0.241 - 1TET H16 41 1.153 3.027 0.130 - 1TET H17 42 1.317 3.036 0.068 - 1TET H18 43 0.722 2.941 0.100 - 1TET H19 44 0.765 3.192 0.064 - 2TET C23 45 1.492 2.725 0.084 - 2TET O3 46 1.422 2.650 0.015 - 2TET C24 47 1.634 2.709 0.091 - 2TET C25 48 1.706 2.606 0.026 - 2TET C26 49 1.844 2.597 0.057 - 2TET C27 50 1.914 2.693 0.132 - 2TET C28 51 2.055 2.668 0.159 - 2TET C29 52 2.151 2.763 0.126 - 2TET C30 53 2.284 2.725 0.154 - 2TET C31 54 2.317 2.600 0.206 - 2TET O4 55 2.450 2.574 0.203 - 2TET C32 56 2.499 2.458 0.273 - 2TET C33 57 2.221 2.508 0.234 - 2TET C34 58 2.092 2.539 0.208 - 2TET C35 59 2.126 2.893 0.065 - 2TET C36 60 2.197 3.006 0.115 - 2TET C37 61 2.180 3.134 0.064 - 2TET C38 62 2.100 3.148 -0.048 - 2TET C39 63 2.028 3.037 -0.101 - 2TET C40 64 2.045 2.907 -0.047 - 2TET C41 65 1.960 3.052 -0.239 - 2TET N2 66 1.849 2.954 -0.243 - 2TET C42 67 2.057 3.027 -0.353 - 2TET C43 68 1.847 2.795 0.187 - 2TET C44 69 1.710 2.805 0.171 - 2TET H20 70 1.651 2.539 -0.040 - 2TET H21 71 1.903 2.513 0.025 - 2TET H22 72 2.363 2.793 0.123 - 2TET H23 73 2.609 2.460 0.270 - 2TET H24 74 2.465 2.365 0.230 - 2TET H25 75 2.470 2.461 0.379 - 2TET H26 76 2.245 2.411 0.278 - 2TET H27 77 2.016 2.463 0.226 - 2TET H28 78 2.256 2.995 0.206 - 2TET H29 79 2.237 3.217 0.103 - 2TET H30 80 2.090 3.247 -0.090 - 2TET H31 81 1.993 2.818 -0.082 - 2TET H32 82 1.927 3.156 -0.249 - 2TET H33 83 1.875 2.862 -0.278 - 2TET H34 84 2.004 3.051 -0.445 - 2TET H35 85 2.097 2.927 -0.358 - 2TET H36 86 2.141 3.096 -0.336 - 2TET H37 87 1.905 2.871 0.239 - 2TET H38 88 1.659 2.887 0.219 - 3TET C45 89 1.716 2.989 -0.246 - 3TET O5 90 1.698 3.102 -0.217 - 3TET C46 91 1.610 2.896 -0.275 - 3TET C47 92 1.473 2.924 -0.253 - 3TET C48 93 1.367 2.837 -0.283 - 3TET C49 94 1.398 2.706 -0.323 - 3TET C50 95 1.285 2.607 -0.339 - 3TET C51 96 1.270 2.513 -0.447 - 3TET C52 97 1.162 2.422 -0.450 - 3TET C53 98 1.070 2.420 -0.345 - 3TET O6 99 0.970 2.326 -0.353 - 3TET C54 100 0.851 2.349 -0.279 - 3TET C55 101 1.085 2.513 -0.233 - 3TET C56 102 1.188 2.607 -0.233 - 3TET C57 103 1.365 2.520 -0.559 - 3TET C58 104 1.433 2.402 -0.597 - 3TET C59 105 1.504 2.402 -0.715 - 3TET C60 106 1.514 2.515 -0.800 - 3TET C61 107 1.455 2.638 -0.756 - 3TET C62 108 1.384 2.637 -0.633 - 3TET C63 109 1.463 2.761 -0.841 - 3TET N3 110 1.521 2.874 -0.768 - 3TET C64 111 1.318 2.791 -0.880 - 3TET C65 112 1.533 2.671 -0.339 - 3TET C66 113 1.633 2.765 -0.315 - 3TET H39 114 1.449 3.022 -0.217 - 3TET H40 115 1.265 2.872 -0.276 - 3TET H41 116 1.162 2.351 -0.532 - 3TET H42 117 0.792 2.431 -0.321 - 3TET H43 118 0.864 2.359 -0.170 - 3TET H44 119 0.781 2.267 -0.299 - 3TET H45 120 1.017 2.521 -0.149 - 3TET H46 121 1.207 2.671 -0.148 - 3TET H47 122 1.414 2.315 -0.535 - 3TET H48 123 1.555 2.311 -0.747 - 3TET H49 124 1.573 2.512 -0.891 - 3TET H50 125 1.341 2.724 -0.587 - 3TET H51 126 1.520 2.753 -0.934 - 3TET H52 127 1.535 2.873 -0.668 - 3TET H53 128 1.246 2.814 -0.801 - 3TET H54 129 1.275 2.704 -0.931 - 3TET H55 130 1.311 2.881 -0.942 - 3TET H56 131 1.561 2.571 -0.372 - 3TET H57 132 1.735 2.733 -0.335 - 4TET C67 133 1.562 2.993 -0.832 - 4TET O7 134 1.541 3.009 -0.952 - 4TET C68 135 1.645 3.086 -0.760 - 4TET C69 136 1.739 3.163 -0.825 - 4TET C70 137 1.822 3.248 -0.752 - 4TET C71 138 1.801 3.261 -0.610 - 4TET C72 139 1.875 3.351 -0.526 - 4TET C73 140 1.817 3.454 -0.443 - 4TET C74 141 1.902 3.538 -0.370 - 4TET C75 142 2.041 3.526 -0.375 - 4TET O8 143 2.132 3.600 -0.305 - 4TET C76 144 2.091 3.695 -0.208 - 4TET C77 145 2.097 3.430 -0.459 - 4TET C78 146 2.017 3.345 -0.537 - 4TET C79 147 1.670 3.484 -0.434 - 4TET C80 148 1.591 3.499 -0.547 - 4TET C81 149 1.458 3.537 -0.544 - 4TET C82 150 1.395 3.562 -0.421 - 4TET C83 151 1.473 3.557 -0.300 - 4TET C84 152 1.608 3.517 -0.310 - 4TET C85 153 1.408 3.578 -0.164 - 4TET N4 154 1.428 3.717 -0.124 - 4TET C86 155 1.452 3.482 -0.056 - 4TET C87 156 1.703 3.187 -0.545 - 4TET C88 157 1.623 3.099 -0.620 - 4TET H58 158 1.748 3.145 -0.932 - 4TET H59 159 1.901 3.297 -0.806 - 4TET H60 160 1.856 3.619 -0.316 - 4TET H61 161 2.176 3.735 -0.152 - 4TET H62 162 2.014 3.653 -0.142 - 4TET H63 163 2.045 3.781 -0.258 - 4TET H64 164 2.205 3.418 -0.464 - 4TET H65 165 2.064 3.270 -0.599 - 4TET H66 166 1.642 3.475 -0.640 - 4TET H67 167 1.405 3.546 -0.639 - 4TET H68 168 1.292 3.594 -0.425 - 4TET H69 169 1.667 3.520 -0.219 - 4TET H70 170 1.302 3.562 -0.187 - 4TET H71 171 1.515 3.764 -0.148 - 4TET H72 172 1.558 3.500 -0.033 - 4TET H73 173 1.435 3.384 -0.103 - 4TET H74 174 1.383 3.492 0.028 - 4TET H75 175 1.685 3.183 -0.438 - 4TET H76 176 1.553 3.038 -0.564 - 5CAP C89 177 0.923 3.535 0.075 - 5CAP O9 178 0.895 3.394 0.084 - 5CAP H77 179 0.922 3.564 -0.031 - 5CAP H78 180 1.023 3.561 0.110 - 5CAP H79 181 0.846 3.594 0.125 - 6CAP C90 182 1.352 4.152 -0.018 - 6CAP C91 183 1.283 4.019 0.017 - 6CAP C92 184 1.136 4.028 -0.044 - 6CAP C93 185 1.261 4.010 0.167 - 6CAP O10 186 1.368 3.918 -0.039 - 6CAP C94 187 1.330 3.792 -0.061 - 6CAP O11 188 1.229 3.739 -0.025 - 6CAP H80 189 1.331 4.238 0.046 - 6CAP H81 190 1.324 4.182 -0.120 - 6CAP H82 191 1.460 4.136 -0.012 - 6CAP H83 192 1.079 3.945 -0.001 - 6CAP H84 193 1.130 4.015 -0.152 - 6CAP H85 194 1.097 4.125 -0.013 - 6CAP H86 195 1.192 4.086 0.204 - 6CAP H87 196 1.232 3.910 0.199 - 6CAP H88 197 1.353 4.030 0.222 - 4.34162 4.34162 4.34162 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 97200.0 - 197 - 1TET C1 1 0.713 3.206 -0.154 - 1TET O1 2 0.780 3.307 -0.156 - 1TET C2 3 0.724 3.120 -0.032 - 1TET C3 4 0.774 3.161 0.092 - 1TET C4 5 0.797 3.071 0.204 - 1TET C5 6 0.752 2.941 0.195 - 1TET C6 7 0.762 2.848 0.310 - 1TET C7 8 0.884 2.837 0.389 - 1TET C8 9 0.881 2.749 0.491 - 1TET C9 10 0.772 2.661 0.518 - 1TET O2 11 0.773 2.567 0.619 - 1TET C10 12 0.875 2.560 0.719 - 1TET C11 13 0.660 2.672 0.448 - 1TET C12 14 0.652 2.768 0.349 - 1TET C13 15 1.005 2.912 0.361 - 1TET C14 16 1.081 2.981 0.462 - 1TET C15 17 1.201 3.050 0.433 - 1TET C16 18 1.253 3.043 0.302 - 1TET C17 19 1.187 2.970 0.204 - 1TET C18 20 1.062 2.905 0.233 - 1TET C19 21 1.239 2.946 0.060 - 1TET N1 22 1.372 2.904 0.049 - 1TET C20 23 1.221 3.081 -0.017 - 1TET C21 24 0.702 2.898 0.072 - 1TET C22 25 0.688 2.983 -0.037 - 1TET H1 26 0.800 3.265 0.103 - 1TET H2 27 0.828 3.110 0.300 - 1TET H3 28 0.965 2.764 0.558 - 1TET H4 29 0.892 2.656 0.768 - 1TET H5 30 0.965 2.508 0.684 - 1TET H6 31 0.832 2.498 0.798 - 1TET H7 32 0.584 2.596 0.456 - 1TET H8 33 0.557 2.782 0.297 - 1TET H9 34 1.050 2.991 0.566 - 1TET H10 35 1.264 3.101 0.506 - 1TET H11 36 1.351 3.086 0.278 - 1TET H12 37 1.004 2.855 0.155 - 1TET H13 38 1.177 2.872 0.008 - 1TET H14 39 1.440 2.981 0.045 - 1TET H15 40 1.119 3.119 -0.034 - 1TET H16 41 1.258 3.060 -0.118 - 1TET H17 42 1.282 3.161 0.027 - 1TET H18 43 0.674 2.793 0.065 - 1TET H19 44 0.653 2.946 -0.132 - 2TET C23 45 1.421 2.778 0.048 - 2TET O3 46 1.347 2.683 0.041 - 2TET C24 47 1.566 2.752 0.055 - 2TET C25 48 1.628 2.629 0.025 - 2TET C26 49 1.763 2.606 0.049 - 2TET C27 50 1.847 2.703 0.108 - 2TET C28 51 1.988 2.676 0.140 - 2TET C29 52 2.088 2.781 0.128 - 2TET C30 53 2.217 2.753 0.172 - 2TET C31 54 2.257 2.632 0.216 - 2TET O4 55 2.390 2.594 0.243 - 2TET C32 56 2.465 2.694 0.318 - 2TET C33 57 2.161 2.533 0.219 - 2TET C34 58 2.032 2.552 0.190 - 2TET C35 59 2.060 2.912 0.069 - 2TET C36 60 2.102 3.023 0.131 - 2TET C37 61 2.087 3.146 0.070 - 2TET C38 62 2.027 3.160 -0.056 - 2TET C39 63 1.987 3.047 -0.124 - 2TET C40 64 2.005 2.925 -0.058 - 2TET C41 65 1.935 3.048 -0.265 - 2TET N2 66 1.826 2.954 -0.279 - 2TET C42 67 2.045 3.001 -0.349 - 2TET C43 68 1.784 2.817 0.147 - 2TET C44 69 1.652 2.848 0.112 - 2TET H20 70 1.570 2.546 -0.012 - 2TET H21 71 1.812 2.516 0.016 - 2TET H22 72 2.296 2.827 0.167 - 2TET H23 73 2.414 2.786 0.349 - 2TET H24 74 2.548 2.725 0.255 - 2TET H25 75 2.500 2.649 0.412 - 2TET H26 76 2.198 2.436 0.248 - 2TET H27 77 1.956 2.474 0.197 - 2TET H28 78 2.151 3.023 0.229 - 2TET H29 79 2.118 3.235 0.125 - 2TET H30 80 2.019 3.257 -0.103 - 2TET H31 81 1.980 2.831 -0.106 - 2TET H32 82 1.896 3.147 -0.292 - 2TET H33 83 1.848 2.867 -0.328 - 2TET H34 84 2.017 3.008 -0.454 - 2TET H35 85 2.067 2.896 -0.329 - 2TET H36 86 2.139 3.054 -0.334 - 2TET H37 87 1.834 2.900 0.198 - 2TET H38 88 1.620 2.947 0.140 - 3TET C45 89 1.691 2.980 -0.245 - 3TET O5 90 1.676 3.092 -0.199 - 3TET C46 91 1.585 2.884 -0.282 - 3TET C47 92 1.452 2.925 -0.294 - 3TET C48 93 1.349 2.835 -0.319 - 3TET C49 94 1.372 2.700 -0.325 - 3TET C50 95 1.264 2.596 -0.350 - 3TET C51 96 1.264 2.519 -0.467 - 3TET C52 97 1.163 2.418 -0.482 - 3TET C53 98 1.077 2.389 -0.376 - 3TET O6 99 0.981 2.288 -0.382 - 3TET C54 100 0.989 2.199 -0.488 - 3TET C55 101 1.085 2.462 -0.259 - 3TET C56 102 1.178 2.569 -0.246 - 3TET C57 103 1.357 2.546 -0.580 - 3TET C58 104 1.435 2.447 -0.640 - 3TET C59 105 1.521 2.480 -0.745 - 3TET C60 106 1.520 2.608 -0.794 - 3TET C61 107 1.431 2.706 -0.745 - 3TET C62 108 1.355 2.676 -0.634 - 3TET C63 109 1.423 2.836 -0.820 - 3TET N3 110 1.505 2.927 -0.744 - 3TET C64 111 1.289 2.912 -0.830 - 3TET C65 112 1.505 2.656 -0.313 - 3TET C66 113 1.607 2.743 -0.295 - 3TET H39 114 1.428 3.032 -0.291 - 3TET H40 115 1.247 2.862 -0.340 - 3TET H41 116 1.156 2.363 -0.575 - 3TET H42 117 0.976 2.243 -0.588 - 3TET H43 118 0.914 2.120 -0.492 - 3TET H44 119 1.085 2.147 -0.492 - 3TET H45 120 1.020 2.433 -0.179 - 3TET H46 121 1.181 2.618 -0.149 - 3TET H47 122 1.429 2.347 -0.598 - 3TET H48 123 1.589 2.406 -0.785 - 3TET H49 124 1.578 2.627 -0.883 - 3TET H50 125 1.288 2.750 -0.592 - 3TET H51 126 1.468 2.825 -0.919 - 3TET H52 127 1.494 2.923 -0.643 - 3TET H53 128 1.243 2.925 -0.732 - 3TET H54 129 1.220 2.845 -0.884 - 3TET H55 130 1.290 3.008 -0.881 - 3TET H56 131 1.528 2.554 -0.341 - 3TET H57 132 1.708 2.712 -0.279 - 4TET C67 133 1.582 3.031 -0.790 - 4TET O7 134 1.597 3.047 -0.909 - 4TET C68 135 1.654 3.124 -0.704 - 4TET C69 136 1.775 3.178 -0.741 - 4TET C70 137 1.843 3.267 -0.651 - 4TET C71 138 1.798 3.294 -0.520 - 4TET C72 139 1.870 3.389 -0.430 - 4TET C73 140 1.801 3.490 -0.362 - 4TET C74 141 1.878 3.564 -0.272 - 4TET C75 142 2.013 3.543 -0.254 - 4TET O8 143 2.073 3.611 -0.152 - 4TET C76 144 2.162 3.528 -0.069 - 4TET C77 145 2.079 3.445 -0.324 - 4TET C78 146 2.012 3.367 -0.415 - 4TET C79 147 1.661 3.528 -0.380 - 4TET C80 148 1.614 3.596 -0.495 - 4TET C81 149 1.481 3.645 -0.501 - 4TET C82 150 1.393 3.629 -0.394 - 4TET C83 151 1.434 3.552 -0.279 - 4TET C84 152 1.572 3.506 -0.278 - 4TET C85 153 1.331 3.536 -0.164 - 4TET N4 154 1.404 3.545 -0.039 - 4TET C86 155 1.256 3.408 -0.184 - 4TET C87 156 1.680 3.232 -0.482 - 4TET C88 157 1.609 3.146 -0.571 - 4TET H58 158 1.824 3.170 -0.838 - 4TET H59 159 1.923 3.327 -0.692 - 4TET H60 160 1.828 3.638 -0.211 - 4TET H61 161 2.244 3.487 -0.128 - 4TET H62 162 2.117 3.438 -0.026 - 4TET H63 163 2.207 3.594 0.005 - 4TET H64 164 2.182 3.413 -0.317 - 4TET H65 165 2.061 3.283 -0.462 - 4TET H66 166 1.681 3.614 -0.578 - 4TET H67 167 1.443 3.698 -0.588 - 4TET H68 168 1.289 3.660 -0.406 - 4TET H69 169 1.603 3.452 -0.188 - 4TET H70 170 1.261 3.620 -0.168 - 4TET H71 171 1.421 3.459 0.013 - 4TET H72 172 1.184 3.392 -0.104 - 4TET H73 173 1.320 3.320 -0.196 - 4TET H74 174 1.203 3.415 -0.279 - 4TET H75 175 1.633 3.249 -0.385 - 4TET H76 176 1.519 3.097 -0.534 - 5CAP C89 177 0.622 3.248 -0.371 - 5CAP O9 178 0.633 3.163 -0.257 - 5CAP H77 179 0.543 3.212 -0.437 - 5CAP H78 180 0.720 3.258 -0.420 - 5CAP H79 181 0.602 3.351 -0.340 - 6CAP C90 182 1.603 3.674 0.362 - 6CAP C91 183 1.528 3.735 0.241 - 6CAP C92 184 1.611 3.849 0.169 - 6CAP C93 185 1.405 3.797 0.306 - 6CAP O10 186 1.499 3.635 0.143 - 6CAP C94 187 1.420 3.656 0.035 - 6CAP O11 188 1.380 3.761 -0.009 - 6CAP H80 189 1.640 3.750 0.432 - 6CAP H81 190 1.697 3.631 0.325 - 6CAP H82 191 1.539 3.600 0.409 - 6CAP H83 192 1.663 3.921 0.233 - 6CAP H84 193 1.548 3.911 0.105 - 6CAP H85 194 1.694 3.802 0.114 - 6CAP H86 195 1.346 3.716 0.347 - 6CAP H87 196 1.445 3.874 0.372 - 6CAP H88 197 1.341 3.844 0.230 - 4.33113 4.33113 4.33113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 97600.0 - 197 - 1TET C1 1 0.758 3.330 0.318 - 1TET O1 2 0.784 3.415 0.400 - 1TET C2 3 0.793 3.189 0.337 - 1TET C3 4 0.774 3.086 0.235 - 1TET C4 5 0.805 2.953 0.258 - 1TET C5 6 0.870 2.914 0.375 - 1TET C6 7 0.914 2.770 0.391 - 1TET C7 8 1.047 2.738 0.432 - 1TET C8 9 1.086 2.610 0.461 - 1TET C9 10 0.991 2.510 0.451 - 1TET O2 11 1.027 2.391 0.495 - 1TET C10 12 0.957 2.274 0.439 - 1TET C11 13 0.858 2.537 0.402 - 1TET C12 14 0.824 2.666 0.369 - 1TET C13 15 1.148 2.846 0.438 - 1TET C14 16 1.216 2.862 0.558 - 1TET C15 17 1.317 2.960 0.562 - 1TET C16 18 1.357 3.032 0.450 - 1TET C17 19 1.293 3.013 0.328 - 1TET C18 20 1.183 2.924 0.325 - 1TET C19 21 1.337 3.084 0.196 - 1TET N1 22 1.468 3.025 0.165 - 1TET C20 23 1.356 3.235 0.202 - 1TET C21 24 0.899 3.010 0.474 - 1TET C22 25 0.856 3.145 0.456 - 1TET H1 26 0.728 3.102 0.138 - 1TET H2 27 0.775 2.890 0.175 - 1TET H3 28 1.185 2.595 0.502 - 1TET H4 29 1.016 2.187 0.468 - 1TET H5 30 0.951 2.287 0.331 - 1TET H6 31 0.854 2.274 0.476 - 1TET H7 32 0.773 2.470 0.403 - 1TET H8 33 0.724 2.689 0.333 - 1TET H9 34 1.194 2.816 0.653 - 1TET H10 35 1.372 2.963 0.655 - 1TET H11 36 1.433 3.111 0.447 - 1TET H12 37 1.130 2.910 0.232 - 1TET H13 38 1.275 3.068 0.107 - 1TET H14 39 1.545 3.038 0.229 - 1TET H15 40 1.431 3.273 0.274 - 1TET H16 41 1.262 3.287 0.223 - 1TET H17 42 1.387 3.265 0.103 - 1TET H18 43 0.954 2.999 0.566 - 1TET H19 44 0.880 3.222 0.529 - 2TET C23 45 1.491 2.921 0.079 - 2TET O3 46 1.393 2.871 0.024 - 2TET C24 47 1.629 2.870 0.064 - 2TET C25 48 1.651 2.741 0.017 - 2TET C26 49 1.781 2.689 -0.007 - 2TET C27 50 1.893 2.763 0.028 - 2TET C28 51 2.021 2.702 0.008 - 2TET C29 52 2.133 2.778 -0.049 - 2TET C30 53 2.259 2.721 -0.043 - 2TET C31 54 2.280 2.595 0.016 - 2TET O4 55 2.406 2.558 0.014 - 2TET C32 56 2.454 2.494 0.134 - 2TET C33 57 2.174 2.518 0.061 - 2TET C34 58 2.043 2.569 0.052 - 2TET C35 59 2.122 2.911 -0.113 - 2TET C36 60 2.218 3.010 -0.078 - 2TET C37 61 2.203 3.139 -0.131 - 2TET C38 62 2.103 3.172 -0.219 - 2TET C39 63 2.010 3.075 -0.253 - 2TET C40 64 2.017 2.949 -0.198 - 2TET C41 65 1.918 3.107 -0.364 - 2TET N2 66 1.805 3.016 -0.359 - 2TET C42 67 2.001 3.099 -0.489 - 2TET C43 68 1.871 2.890 0.086 - 2TET C44 69 1.745 2.939 0.103 - 2TET H20 70 1.570 2.675 -0.013 - 2TET H21 71 1.782 2.592 -0.055 - 2TET H22 72 2.349 2.770 -0.080 - 2TET H23 73 2.563 2.481 0.128 - 2TET H24 74 2.400 2.400 0.151 - 2TET H25 75 2.432 2.560 0.218 - 2TET H26 76 2.196 2.417 0.094 - 2TET H27 77 1.962 2.506 0.090 - 2TET H28 78 2.293 2.981 -0.006 - 2TET H29 79 2.275 3.213 -0.097 - 2TET H30 80 2.092 3.272 -0.260 - 2TET H31 81 1.945 2.870 -0.222 - 2TET H32 82 1.878 3.207 -0.348 - 2TET H33 83 1.825 2.916 -0.352 - 2TET H34 84 1.948 3.124 -0.581 - 2TET H35 85 2.036 2.996 -0.510 - 2TET H36 86 2.086 3.166 -0.476 - 2TET H37 87 1.957 2.952 0.111 - 2TET H38 88 1.739 3.036 0.150 - 3TET C45 89 1.681 3.048 -0.417 - 3TET O5 90 1.660 3.157 -0.467 - 3TET C46 91 1.581 2.937 -0.424 - 3TET C47 92 1.608 2.818 -0.360 - 3TET C48 93 1.505 2.723 -0.355 - 3TET C49 94 1.382 2.730 -0.424 - 3TET C50 95 1.282 2.617 -0.423 - 3TET C51 96 1.146 2.627 -0.409 - 3TET C52 97 1.064 2.511 -0.401 - 3TET C53 98 1.123 2.381 -0.412 - 3TET O6 99 1.044 2.267 -0.404 - 3TET C54 100 1.063 2.177 -0.512 - 3TET C55 101 1.260 2.371 -0.432 - 3TET C56 102 1.335 2.488 -0.437 - 3TET C57 103 1.078 2.764 -0.400 - 3TET C58 104 0.990 2.804 -0.500 - 3TET C59 105 0.925 2.926 -0.493 - 3TET C60 106 0.946 3.013 -0.386 - 3TET C61 107 1.041 2.975 -0.287 - 3TET C62 108 1.096 2.850 -0.293 - 3TET C63 109 1.075 3.067 -0.174 - 3TET N3 110 1.216 3.110 -0.175 - 3TET C64 111 1.045 3.001 -0.039 - 3TET C65 112 1.363 2.847 -0.497 - 3TET C66 113 1.460 2.951 -0.502 - 3TET H39 114 1.690 2.805 -0.291 - 3TET H40 115 1.526 2.631 -0.303 - 3TET H41 116 0.958 2.522 -0.377 - 3TET H42 117 1.149 2.112 -0.493 - 3TET H43 118 1.088 2.234 -0.603 - 3TET H44 119 0.970 2.122 -0.527 - 3TET H45 120 1.297 2.270 -0.430 - 3TET H46 121 1.441 2.466 -0.452 - 3TET H47 122 0.967 2.735 -0.581 - 3TET H48 123 0.854 2.950 -0.572 - 3TET H49 124 0.892 3.104 -0.367 - 3TET H50 125 1.173 2.826 -0.220 - 3TET H51 126 1.004 3.151 -0.174 - 3TET H52 127 1.291 3.042 -0.162 - 3TET H53 128 1.069 3.067 0.045 - 3TET H54 129 1.105 2.912 -0.020 - 3TET H55 130 0.940 2.970 -0.030 - 3TET H56 131 1.279 2.865 -0.562 - 3TET H57 132 1.448 3.037 -0.566 - 4TET C67 133 1.256 3.243 -0.197 - 4TET O7 134 1.169 3.329 -0.225 - 4TET C68 135 1.396 3.275 -0.174 - 4TET C69 136 1.503 3.176 -0.156 - 4TET C70 137 1.628 3.222 -0.133 - 4TET C71 138 1.666 3.358 -0.128 - 4TET C72 139 1.805 3.393 -0.094 - 4TET C73 140 1.881 3.501 -0.149 - 4TET C74 141 2.016 3.517 -0.123 - 4TET C75 142 2.080 3.438 -0.022 - 4TET O8 143 2.213 3.460 0.002 - 4TET C76 144 2.273 3.409 0.122 - 4TET C77 145 2.000 3.336 0.039 - 4TET C78 146 1.871 3.316 -0.000 - 4TET C79 147 1.825 3.579 -0.266 - 4TET C80 148 1.841 3.723 -0.272 - 4TET C81 149 1.797 3.794 -0.384 - 4TET C82 150 1.734 3.727 -0.490 - 4TET C83 151 1.726 3.590 -0.492 - 4TET C84 152 1.757 3.519 -0.371 - 4TET C85 153 1.680 3.511 -0.616 - 4TET N4 154 1.583 3.417 -0.581 - 4TET C86 155 1.803 3.436 -0.676 - 4TET C87 156 1.568 3.450 -0.155 - 4TET C88 157 1.437 3.407 -0.185 - 4TET H58 158 1.488 3.069 -0.160 - 4TET H59 159 1.710 3.150 -0.131 - 4TET H60 160 2.082 3.579 -0.182 - 4TET H61 161 2.373 3.449 0.135 - 4TET H62 162 2.279 3.300 0.122 - 4TET H63 163 2.223 3.446 0.212 - 4TET H64 164 2.042 3.265 0.109 - 4TET H65 165 1.814 3.245 0.060 - 4TET H66 166 1.893 3.784 -0.199 - 4TET H67 167 1.811 3.901 -0.392 - 4TET H68 168 1.707 3.783 -0.579 - 4TET H69 169 1.758 3.411 -0.383 - 4TET H70 170 1.645 3.584 -0.689 - 4TET H71 171 1.614 3.332 -0.535 - 4TET H72 172 1.886 3.505 -0.691 - 4TET H73 173 1.771 3.399 -0.774 - 4TET H74 174 1.832 3.353 -0.611 - 4TET H75 175 1.593 3.556 -0.155 - 4TET H76 176 1.359 3.480 -0.208 - 5CAP C89 177 0.658 3.494 0.174 - 5CAP O9 178 0.703 3.359 0.197 - 5CAP H77 179 0.702 3.570 0.238 - 5CAP H78 180 0.550 3.498 0.193 - 5CAP H79 181 0.681 3.526 0.072 - 6CAP C90 182 1.213 3.334 -0.785 - 6CAP C91 183 1.235 3.317 -0.632 - 6CAP C92 184 1.182 3.180 -0.594 - 6CAP C93 185 1.154 3.423 -0.555 - 6CAP O10 186 1.374 3.322 -0.593 - 6CAP C94 187 1.449 3.439 -0.605 - 6CAP O11 188 1.418 3.544 -0.657 - 6CAP H80 189 1.106 3.325 -0.806 - 6CAP H81 190 1.258 3.255 -0.846 - 6CAP H82 191 1.250 3.430 -0.822 - 6CAP H83 192 1.237 3.100 -0.647 - 6CAP H84 193 1.075 3.182 -0.617 - 6CAP H85 194 1.195 3.156 -0.488 - 6CAP H86 195 1.177 3.423 -0.447 - 6CAP H87 196 1.178 3.523 -0.590 - 6CAP H88 197 1.048 3.408 -0.577 - 4.32298 4.32298 4.32298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 97800.0 - 197 - 1TET C1 1 1.114 3.453 0.583 - 1TET O1 2 1.223 3.474 0.642 - 1TET C2 3 1.068 3.310 0.559 - 1TET C3 4 0.958 3.295 0.483 - 1TET C4 5 0.911 3.166 0.461 - 1TET C5 6 0.978 3.049 0.512 - 1TET C6 7 0.918 2.913 0.500 - 1TET C7 8 0.989 2.794 0.479 - 1TET C8 9 0.928 2.671 0.471 - 1TET C9 10 0.785 2.660 0.468 - 1TET O2 11 0.740 2.529 0.450 - 1TET C10 12 0.600 2.502 0.454 - 1TET C11 13 0.712 2.780 0.500 - 1TET C12 14 0.779 2.902 0.513 - 1TET C13 15 1.136 2.788 0.457 - 1TET C14 16 1.223 2.703 0.532 - 1TET C15 17 1.356 2.689 0.492 - 1TET C16 18 1.409 2.764 0.393 - 1TET C17 19 1.321 2.854 0.314 - 1TET C18 20 1.188 2.857 0.346 - 1TET C19 21 1.376 2.936 0.200 - 1TET N1 22 1.497 2.871 0.149 - 1TET C20 23 1.403 3.079 0.238 - 1TET C21 24 1.099 3.072 0.580 - 1TET C22 25 1.146 3.202 0.603 - 1TET H1 26 0.914 3.378 0.429 - 1TET H2 27 0.818 3.154 0.406 - 1TET H3 28 0.993 2.589 0.440 - 1TET H4 29 0.574 2.413 0.395 - 1TET H5 30 0.548 2.582 0.401 - 1TET H6 31 0.564 2.491 0.557 - 1TET H7 32 0.607 2.784 0.526 - 1TET H8 33 0.724 2.993 0.534 - 1TET H9 34 1.183 2.647 0.616 - 1TET H10 35 1.421 2.618 0.541 - 1TET H11 36 1.510 2.739 0.360 - 1TET H12 37 1.128 2.928 0.289 - 1TET H13 38 1.300 2.933 0.121 - 1TET H14 39 1.570 2.850 0.219 - 1TET H15 40 1.318 3.125 0.288 - 1TET H16 41 1.432 3.142 0.152 - 1TET H17 42 1.488 3.083 0.307 - 1TET H18 43 1.156 2.993 0.627 - 1TET H19 44 1.238 3.219 0.657 - 2TET C23 45 1.509 2.820 0.022 - 2TET O3 46 1.416 2.821 -0.052 - 2TET C24 47 1.637 2.783 -0.026 - 2TET C25 48 1.653 2.686 -0.124 - 2TET C26 49 1.778 2.634 -0.150 - 2TET C27 50 1.894 2.692 -0.088 - 2TET C28 51 2.033 2.644 -0.114 - 2TET C29 52 2.138 2.740 -0.132 - 2TET C30 53 2.263 2.688 -0.160 - 2TET C31 54 2.285 2.552 -0.180 - 2TET O4 55 2.410 2.507 -0.216 - 2TET C32 56 2.449 2.372 -0.188 - 2TET C33 57 2.178 2.461 -0.159 - 2TET C34 58 2.054 2.507 -0.129 - 2TET C35 59 2.122 2.886 -0.150 - 2TET C36 60 2.203 2.969 -0.074 - 2TET C37 61 2.190 3.106 -0.084 - 2TET C38 62 2.090 3.161 -0.166 - 2TET C39 63 2.014 3.078 -0.251 - 2TET C40 64 2.031 2.939 -0.249 - 2TET C41 65 1.923 3.147 -0.360 - 2TET N2 66 1.810 3.059 -0.367 - 2TET C42 67 2.001 3.152 -0.492 - 2TET C43 68 1.880 2.788 0.010 - 2TET C44 69 1.753 2.834 0.041 - 2TET H20 70 1.560 2.649 -0.168 - 2TET H21 71 1.780 2.556 -0.226 - 2TET H22 72 2.352 2.746 -0.181 - 2TET H23 73 2.553 2.353 -0.215 - 2TET H24 74 2.385 2.303 -0.244 - 2TET H25 75 2.440 2.360 -0.080 - 2TET H26 76 2.187 2.354 -0.173 - 2TET H27 77 1.966 2.444 -0.124 - 2TET H28 78 2.286 2.929 -0.017 - 2TET H29 79 2.257 3.159 -0.017 - 2TET H30 80 2.079 3.269 -0.168 - 2TET H31 81 1.971 2.871 -0.311 - 2TET H32 82 1.898 3.249 -0.330 - 2TET H33 83 1.833 2.960 -0.362 - 2TET H34 84 1.935 3.170 -0.578 - 2TET H35 85 2.056 3.059 -0.506 - 2TET H36 86 2.073 3.233 -0.483 - 2TET H37 87 1.963 2.829 0.065 - 2TET H38 88 1.743 2.911 0.118 - 3TET C45 89 1.685 3.089 -0.428 - 3TET O5 90 1.674 3.206 -0.461 - 3TET C46 91 1.599 2.978 -0.472 - 3TET C47 92 1.645 2.841 -0.457 - 3TET C48 93 1.565 2.739 -0.506 - 3TET C49 94 1.442 2.764 -0.570 - 3TET C50 95 1.359 2.651 -0.632 - 3TET C51 96 1.214 2.644 -0.621 - 3TET C52 97 1.147 2.541 -0.682 - 3TET C53 98 1.214 2.440 -0.752 - 3TET O6 99 1.151 2.334 -0.818 - 3TET C54 100 1.038 2.274 -0.761 - 3TET C55 101 1.354 2.442 -0.758 - 3TET C56 102 1.422 2.549 -0.700 - 3TET C57 103 1.134 2.742 -0.556 - 3TET C58 104 1.025 2.802 -0.628 - 3TET C59 105 0.958 2.899 -0.563 - 3TET C60 106 0.979 2.924 -0.428 - 3TET C61 107 1.080 2.865 -0.357 - 3TET C62 108 1.162 2.774 -0.419 - 3TET C63 109 1.103 2.911 -0.212 - 3TET N3 110 1.228 2.988 -0.210 - 3TET C64 111 1.109 2.792 -0.118 - 3TET C65 112 1.400 2.893 -0.574 - 3TET C66 113 1.471 3.001 -0.525 - 3TET H39 114 1.744 2.813 -0.423 - 3TET H40 115 1.595 2.635 -0.498 - 3TET H41 116 1.038 2.538 -0.673 - 3TET H42 117 1.052 2.244 -0.656 - 3TET H43 118 1.012 2.183 -0.817 - 3TET H44 119 0.954 2.346 -0.762 - 3TET H45 120 1.410 2.369 -0.814 - 3TET H46 121 1.530 2.555 -0.713 - 3TET H47 122 1.007 2.779 -0.732 - 3TET H48 123 0.878 2.948 -0.616 - 3TET H49 124 0.911 2.988 -0.374 - 3TET H50 125 1.238 2.728 -0.357 - 3TET H51 126 1.020 2.971 -0.171 - 3TET H52 127 1.308 2.935 -0.178 - 3TET H53 128 1.105 2.837 -0.019 - 3TET H54 129 1.209 2.752 -0.138 - 3TET H55 130 1.033 2.715 -0.133 - 3TET H56 131 1.307 2.919 -0.623 - 3TET H57 132 1.425 3.097 -0.546 - 4TET C67 133 1.238 3.130 -0.202 - 4TET O7 134 1.135 3.192 -0.212 - 4TET C68 135 1.371 3.188 -0.177 - 4TET C69 136 1.488 3.112 -0.179 - 4TET C70 137 1.607 3.156 -0.126 - 4TET C71 138 1.618 3.289 -0.074 - 4TET C72 139 1.745 3.339 -0.016 - 4TET C73 140 1.798 3.468 -0.041 - 4TET C74 141 1.908 3.515 0.035 - 4TET C75 142 1.954 3.438 0.142 - 4TET O8 143 2.053 3.492 0.220 - 4TET C76 144 2.051 3.450 0.361 - 4TET C77 145 1.909 3.308 0.158 - 4TET C78 146 1.810 3.260 0.076 - 4TET C79 147 1.741 3.561 -0.143 - 4TET C80 148 1.715 3.697 -0.101 - 4TET C81 149 1.662 3.789 -0.190 - 4TET C82 150 1.625 3.752 -0.322 - 4TET C83 151 1.648 3.617 -0.365 - 4TET C84 152 1.713 3.522 -0.277 - 4TET C85 153 1.627 3.570 -0.509 - 4TET N4 154 1.533 3.459 -0.520 - 4TET C86 155 1.754 3.538 -0.584 - 4TET C87 156 1.496 3.363 -0.069 - 4TET C88 157 1.380 3.319 -0.120 - 4TET H58 158 1.484 3.010 -0.219 - 4TET H59 159 1.693 3.089 -0.129 - 4TET H60 160 1.945 3.616 0.027 - 4TET H61 161 2.096 3.352 0.378 - 4TET H62 162 1.950 3.452 0.403 - 4TET H63 163 2.112 3.524 0.412 - 4TET H64 164 1.959 3.248 0.234 - 4TET H65 165 1.779 3.157 0.096 - 4TET H66 166 1.736 3.731 0.001 - 4TET H67 167 1.643 3.893 -0.160 - 4TET H68 168 1.594 3.832 -0.389 - 4TET H69 169 1.738 3.420 -0.304 - 4TET H70 170 1.589 3.659 -0.563 - 4TET H71 171 1.573 3.365 -0.518 - 4TET H72 172 1.825 3.620 -0.566 - 4TET H73 173 1.744 3.527 -0.691 - 4TET H74 174 1.792 3.440 -0.555 - 4TET H75 175 1.502 3.456 -0.014 - 4TET H76 176 1.289 3.379 -0.116 - 5CAP C89 177 1.079 3.693 0.529 - 5CAP O9 178 1.039 3.552 0.532 - 5CAP H77 179 1.144 3.708 0.617 - 5CAP H78 180 1.003 3.769 0.549 - 5CAP H79 181 1.129 3.716 0.434 - 6CAP C90 182 1.156 3.421 -0.729 - 6CAP C91 183 1.185 3.369 -0.594 - 6CAP C92 184 1.140 3.226 -0.591 - 6CAP C93 185 1.107 3.440 -0.482 - 6CAP O10 186 1.325 3.364 -0.557 - 6CAP C94 187 1.399 3.475 -0.551 - 6CAP O11 188 1.360 3.588 -0.565 - 6CAP H80 189 1.058 3.389 -0.765 - 6CAP H81 190 1.234 3.395 -0.801 - 6CAP H82 191 1.159 3.530 -0.725 - 6CAP H83 192 1.150 3.186 -0.489 - 6CAP H84 193 1.193 3.161 -0.663 - 6CAP H85 194 1.033 3.221 -0.612 - 6CAP H86 195 1.111 3.381 -0.390 - 6CAP H87 196 1.142 3.542 -0.464 - 6CAP H88 197 1.002 3.449 -0.513 - 4.31442 4.31442 4.31442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98200.0 - 197 - 1TET C1 1 1.727 3.431 1.090 - 1TET O1 2 1.744 3.539 1.036 - 1TET C2 3 1.628 3.345 1.029 - 1TET C3 4 1.547 3.386 0.912 - 1TET C4 5 1.458 3.302 0.852 - 1TET C5 6 1.434 3.174 0.907 - 1TET C6 7 1.334 3.082 0.852 - 1TET C7 8 1.318 3.059 0.714 - 1TET C8 9 1.223 2.962 0.670 - 1TET C9 10 1.137 2.895 0.755 - 1TET O2 11 1.041 2.805 0.718 - 1TET C10 12 1.011 2.782 0.579 - 1TET C11 13 1.153 2.922 0.896 - 1TET C12 14 1.244 3.018 0.941 - 1TET C13 15 1.414 3.104 0.615 - 1TET C14 16 1.364 3.168 0.503 - 1TET C15 17 1.452 3.224 0.408 - 1TET C16 18 1.590 3.202 0.422 - 1TET C17 19 1.639 3.142 0.537 - 1TET C18 20 1.553 3.094 0.629 - 1TET C19 21 1.791 3.121 0.546 - 1TET N1 22 1.831 2.997 0.478 - 1TET C20 23 1.854 3.117 0.688 - 1TET C21 24 1.507 3.135 1.017 - 1TET C22 25 1.597 3.220 1.083 - 1TET H1 26 1.567 3.485 0.871 - 1TET H2 27 1.404 3.335 0.764 - 1TET H3 28 1.212 2.950 0.564 - 1TET H4 29 1.098 2.749 0.521 - 1TET H5 30 0.973 2.876 0.535 - 1TET H6 31 0.932 2.707 0.570 - 1TET H7 32 1.089 2.868 0.967 - 1TET H8 33 1.247 3.047 1.046 - 1TET H9 34 1.258 3.187 0.489 - 1TET H10 35 1.415 3.275 0.320 - 1TET H11 36 1.657 3.244 0.348 - 1TET H12 37 1.595 3.043 0.715 - 1TET H13 38 1.836 3.214 0.507 - 1TET H14 39 1.767 2.918 0.480 - 1TET H15 40 1.802 3.187 0.752 - 1TET H16 41 1.961 3.135 0.681 - 1TET H17 42 1.841 3.020 0.739 - 1TET H18 43 1.484 3.037 1.058 - 1TET H19 44 1.649 3.183 1.171 - 2TET C23 45 1.939 2.981 0.390 - 2TET O3 46 2.010 3.075 0.363 - 2TET C24 47 1.977 2.843 0.342 - 2TET C25 48 2.090 2.817 0.258 - 2TET C26 49 2.109 2.686 0.213 - 2TET C27 50 2.017 2.583 0.229 - 2TET C28 51 2.028 2.449 0.170 - 2TET C29 52 2.030 2.428 0.026 - 2TET C30 53 2.040 2.293 -0.014 - 2TET C31 54 2.038 2.184 0.068 - 2TET O4 55 2.049 2.059 0.008 - 2TET C32 56 2.046 1.945 0.095 - 2TET C33 57 2.038 2.208 0.204 - 2TET C34 58 2.032 2.336 0.256 - 2TET C35 59 2.016 2.528 -0.079 - 2TET C36 60 2.112 2.545 -0.175 - 2TET C37 61 2.106 2.644 -0.274 - 2TET C38 62 1.995 2.729 -0.271 - 2TET C39 63 1.893 2.713 -0.180 - 2TET C40 64 1.898 2.609 -0.089 - 2TET C41 65 1.770 2.806 -0.170 - 2TET N2 66 1.681 2.786 -0.284 - 2TET C42 67 1.808 2.954 -0.171 - 2TET C43 68 1.915 2.607 0.321 - 2TET C44 69 1.895 2.736 0.377 - 2TET H20 70 2.161 2.898 0.240 - 2TET H21 71 2.193 2.678 0.144 - 2TET H22 72 2.041 2.268 -0.120 - 2TET H23 73 1.949 1.934 0.143 - 2TET H24 74 2.124 1.948 0.173 - 2TET H25 75 2.068 1.855 0.039 - 2TET H26 76 2.043 2.123 0.272 - 2TET H27 77 2.036 2.351 0.364 - 2TET H28 78 2.197 2.479 -0.161 - 2TET H29 79 2.191 2.658 -0.340 - 2TET H30 80 1.995 2.810 -0.343 - 2TET H31 81 1.817 2.605 -0.017 - 2TET H32 82 1.720 2.782 -0.076 - 2TET H33 83 1.713 2.718 -0.354 - 2TET H34 84 1.863 2.983 -0.262 - 2TET H35 85 1.872 2.975 -0.085 - 2TET H36 86 1.718 3.015 -0.159 - 2TET H37 87 1.842 2.529 0.341 - 2TET H38 88 1.807 2.761 0.435 - 3TET C45 89 1.554 2.824 -0.291 - 3TET O5 90 1.504 2.892 -0.200 - 3TET C46 91 1.472 2.812 -0.415 - 3TET C47 92 1.536 2.763 -0.532 - 3TET C48 93 1.462 2.725 -0.645 - 3TET C49 94 1.323 2.743 -0.650 - 3TET C50 95 1.232 2.693 -0.757 - 3TET C51 96 1.259 2.718 -0.897 - 3TET C52 97 1.177 2.656 -0.994 - 3TET C53 98 1.066 2.573 -0.964 - 3TET O6 99 1.001 2.517 -1.070 - 3TET C54 100 0.905 2.411 -1.038 - 3TET C55 101 1.045 2.549 -0.827 - 3TET C56 102 1.125 2.608 -0.727 - 3TET C57 103 1.378 2.792 -0.950 - 3TET C58 104 1.463 2.741 -1.044 - 3TET C59 105 1.566 2.819 -1.098 - 3TET C60 106 1.582 2.955 -1.068 - 3TET C61 107 1.499 3.004 -0.964 - 3TET C62 108 1.393 2.925 -0.915 - 3TET C63 109 1.517 3.152 -0.933 - 3TET N3 110 1.466 3.183 -0.801 - 3TET C64 111 1.458 3.232 -1.054 - 3TET C65 112 1.258 2.805 -0.538 - 3TET C66 113 1.331 2.844 -0.424 - 3TET H39 114 1.644 2.756 -0.532 - 3TET H40 115 1.508 2.687 -0.734 - 3TET H41 116 1.209 2.675 -1.095 - 3TET H42 117 0.854 2.376 -1.128 - 3TET H43 118 0.837 2.452 -0.963 - 3TET H44 119 0.955 2.331 -0.983 - 3TET H45 120 0.967 2.484 -0.791 - 3TET H46 121 1.101 2.570 -0.627 - 3TET H47 122 1.457 2.640 -1.081 - 3TET H48 123 1.630 2.771 -1.171 - 3TET H49 124 1.653 3.026 -1.110 - 3TET H50 125 1.327 2.967 -0.839 - 3TET H51 126 1.624 3.179 -0.930 - 3TET H52 127 1.371 3.220 -0.802 - 3TET H53 128 1.357 3.196 -1.077 - 3TET H54 129 1.511 3.220 -1.149 - 3TET H55 130 1.458 3.339 -1.030 - 3TET H56 131 1.154 2.834 -0.547 - 3TET H57 132 1.276 2.894 -0.344 - 4TET C67 133 1.529 3.149 -0.684 - 4TET O7 134 1.643 3.110 -0.689 - 4TET C68 135 1.456 3.175 -0.558 - 4TET C69 136 1.529 3.207 -0.443 - 4TET C70 137 1.464 3.231 -0.321 - 4TET C71 138 1.323 3.218 -0.312 - 4TET C72 139 1.265 3.236 -0.175 - 4TET C73 140 1.150 3.321 -0.138 - 4TET C74 141 1.108 3.321 -0.002 - 4TET C75 142 1.173 3.248 0.097 - 4TET O8 143 1.144 3.253 0.229 - 4TET C76 144 1.104 3.380 0.284 - 4TET C77 145 1.280 3.163 0.058 - 4TET C78 146 1.320 3.155 -0.073 - 4TET C79 147 1.078 3.410 -0.231 - 4TET C80 148 0.936 3.438 -0.217 - 4TET C81 149 0.877 3.523 -0.302 - 4TET C82 150 0.956 3.592 -0.400 - 4TET C83 151 1.088 3.564 -0.421 - 4TET C84 152 1.143 3.473 -0.333 - 4TET C85 153 1.160 3.629 -0.535 - 4TET N4 154 1.228 3.527 -0.612 - 4TET C86 155 1.261 3.732 -0.486 - 4TET C87 156 1.249 3.189 -0.428 - 4TET C88 157 1.317 3.167 -0.546 - 4TET H58 158 1.637 3.198 -0.436 - 4TET H59 159 1.528 3.243 -0.235 - 4TET H60 160 1.026 3.383 0.029 - 4TET H61 161 1.198 3.434 0.299 - 4TET H62 162 1.060 3.366 0.383 - 4TET H63 163 1.035 3.434 0.219 - 4TET H64 164 1.333 3.107 0.134 - 4TET H65 165 1.392 3.080 -0.100 - 4TET H66 166 0.877 3.381 -0.147 - 4TET H67 167 0.770 3.545 -0.299 - 4TET H68 168 0.907 3.661 -0.469 - 4TET H69 169 1.250 3.462 -0.351 - 4TET H70 170 1.089 3.685 -0.597 - 4TET H71 171 1.291 3.459 -0.570 - 4TET H72 172 1.331 3.681 -0.419 - 4TET H73 173 1.211 3.808 -0.425 - 4TET H74 174 1.308 3.781 -0.573 - 4TET H75 175 1.140 3.194 -0.420 - 4TET H76 176 1.259 3.132 -0.630 - 5CAP C89 177 1.898 3.472 1.262 - 5CAP O9 178 1.790 3.391 1.203 - 5CAP H77 179 1.939 3.422 1.351 - 5CAP H78 180 1.852 3.565 1.294 - 5CAP H79 181 1.979 3.481 1.190 - 6CAP C90 182 1.216 3.579 -1.014 - 6CAP C91 183 1.082 3.562 -0.942 - 6CAP C92 184 1.016 3.439 -0.999 - 6CAP C93 185 0.982 3.676 -0.974 - 6CAP O10 186 1.094 3.554 -0.801 - 6CAP C94 187 1.188 3.485 -0.737 - 6CAP O11 188 1.248 3.386 -0.781 - 6CAP H80 189 1.197 3.598 -1.119 - 6CAP H81 190 1.281 3.492 -1.002 - 6CAP H82 191 1.274 3.663 -0.973 - 6CAP H83 192 0.987 3.454 -1.104 - 6CAP H84 193 0.929 3.411 -0.939 - 6CAP H85 194 1.090 3.358 -1.002 - 6CAP H86 195 0.964 3.683 -1.082 - 6CAP H87 196 0.889 3.656 -0.921 - 6CAP H88 197 1.025 3.773 -0.944 - 4.31898 4.31898 4.31898 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98400.0 - 197 - 1TET C1 1 1.260 3.431 0.630 - 1TET O1 2 1.316 3.420 0.742 - 1TET C2 3 1.172 3.316 0.591 - 1TET C3 4 1.180 3.192 0.656 - 1TET C4 5 1.106 3.085 0.613 - 1TET C5 6 1.022 3.099 0.497 - 1TET C6 7 0.949 2.986 0.447 - 1TET C7 8 0.999 2.858 0.426 - 1TET C8 9 0.920 2.754 0.384 - 1TET C9 10 0.781 2.774 0.357 - 1TET O2 11 0.711 2.666 0.310 - 1TET C10 12 0.600 2.689 0.220 - 1TET C11 13 0.725 2.896 0.376 - 1TET C12 14 0.804 3.002 0.417 - 1TET C13 15 1.145 2.836 0.450 - 1TET C14 16 1.194 2.736 0.537 - 1TET C15 17 1.332 2.721 0.552 - 1TET C16 18 1.426 2.802 0.483 - 1TET C17 19 1.377 2.899 0.396 - 1TET C18 20 1.240 2.916 0.383 - 1TET C19 21 1.470 2.991 0.320 - 1TET N1 22 1.580 2.922 0.253 - 1TET C20 23 1.533 3.097 0.417 - 1TET C21 24 1.012 3.222 0.431 - 1TET C22 25 1.080 3.331 0.480 - 1TET H1 26 1.244 3.173 0.742 - 1TET H2 27 1.129 2.990 0.659 - 1TET H3 28 0.958 2.656 0.358 - 1TET H4 29 0.631 2.747 0.133 - 1TET H5 30 0.514 2.734 0.271 - 1TET H6 31 0.567 2.591 0.184 - 1TET H7 32 0.617 2.908 0.370 - 1TET H8 33 0.754 3.097 0.434 - 1TET H9 34 1.130 2.667 0.592 - 1TET H10 35 1.367 2.641 0.617 - 1TET H11 36 1.532 2.790 0.497 - 1TET H12 37 1.196 2.990 0.318 - 1TET H13 38 1.421 3.047 0.239 - 1TET H14 39 1.675 2.939 0.286 - 1TET H15 40 1.460 3.168 0.457 - 1TET H16 41 1.613 3.156 0.371 - 1TET H17 42 1.581 3.040 0.497 - 1TET H18 43 0.948 3.236 0.345 - 1TET H19 44 1.073 3.432 0.438 - 2TET C23 45 1.561 2.846 0.137 - 2TET O3 46 1.448 2.827 0.091 - 2TET C24 47 1.677 2.769 0.085 - 2TET C25 48 1.661 2.657 0.005 - 2TET C26 49 1.761 2.567 -0.020 - 2TET C27 50 1.896 2.591 0.023 - 2TET C28 51 2.000 2.488 0.012 - 2TET C29 52 2.137 2.511 -0.020 - 2TET C30 53 2.230 2.410 0.003 - 2TET C31 54 2.193 2.280 0.045 - 2TET O4 55 2.293 2.192 0.077 - 2TET C32 56 2.246 2.077 0.151 - 2TET C33 57 2.055 2.258 0.057 - 2TET C34 58 1.959 2.357 0.039 - 2TET C35 59 2.181 2.640 -0.073 - 2TET C36 60 2.303 2.697 -0.034 - 2TET C37 61 2.347 2.824 -0.080 - 2TET C38 62 2.270 2.899 -0.174 - 2TET C39 63 2.155 2.837 -0.225 - 2TET C40 64 2.113 2.708 -0.175 - 2TET C41 65 2.089 2.912 -0.331 - 2TET N2 66 1.954 2.855 -0.356 - 2TET C42 67 2.169 2.892 -0.463 - 2TET C43 68 1.915 2.719 0.088 - 2TET C44 69 1.809 2.805 0.122 - 2TET H20 70 1.560 2.640 -0.031 - 2TET H21 71 1.739 2.480 -0.081 - 2TET H22 72 2.335 2.427 -0.012 - 2TET H23 73 2.184 2.102 0.238 - 2TET H24 74 2.333 2.021 0.187 - 2TET H25 75 2.186 2.007 0.092 - 2TET H26 76 2.013 2.163 0.092 - 2TET H27 77 1.860 2.328 0.073 - 2TET H28 78 2.365 2.653 0.043 - 2TET H29 79 2.438 2.869 -0.043 - 2TET H30 80 2.299 2.999 -0.204 - 2TET H31 81 2.018 2.665 -0.208 - 2TET H32 82 2.079 3.017 -0.301 - 2TET H33 83 1.953 2.768 -0.409 - 2TET H34 84 2.109 2.925 -0.549 - 2TET H35 85 2.187 2.785 -0.475 - 2TET H36 86 2.270 2.934 -0.465 - 2TET H37 87 2.016 2.749 0.118 - 2TET H38 88 1.822 2.897 0.179 - 3TET C45 89 1.837 2.891 -0.288 - 3TET O5 90 1.841 2.985 -0.213 - 3TET C46 91 1.717 2.806 -0.308 - 3TET C47 92 1.596 2.852 -0.258 - 3TET C48 93 1.482 2.781 -0.282 - 3TET C49 94 1.486 2.658 -0.355 - 3TET C50 95 1.359 2.577 -0.363 - 3TET C51 96 1.316 2.517 -0.486 - 3TET C52 97 1.206 2.437 -0.478 - 3TET C53 98 1.129 2.434 -0.365 - 3TET O6 99 1.014 2.371 -0.345 - 3TET C54 100 0.953 2.298 -0.454 - 3TET C55 101 1.173 2.494 -0.247 - 3TET C56 102 1.290 2.565 -0.248 - 3TET C57 103 1.386 2.534 -0.612 - 3TET C58 104 1.413 2.418 -0.693 - 3TET C59 105 1.468 2.433 -0.820 - 3TET C60 106 1.504 2.557 -0.860 - 3TET C61 107 1.483 2.678 -0.789 - 3TET C62 108 1.422 2.661 -0.667 - 3TET C63 109 1.535 2.814 -0.850 - 3TET N3 110 1.542 2.920 -0.753 - 3TET C64 111 1.435 2.868 -0.959 - 3TET C65 112 1.605 2.603 -0.393 - 3TET C66 113 1.722 2.679 -0.377 - 3TET H39 114 1.596 2.945 -0.202 - 3TET H40 115 1.388 2.823 -0.247 - 3TET H41 116 1.177 2.387 -0.570 - 3TET H42 117 0.924 2.358 -0.541 - 3TET H43 118 0.869 2.238 -0.417 - 3TET H44 119 1.030 2.224 -0.480 - 3TET H45 120 1.115 2.482 -0.157 - 3TET H46 121 1.317 2.613 -0.153 - 3TET H47 122 1.400 2.318 -0.655 - 3TET H48 123 1.484 2.342 -0.877 - 3TET H49 124 1.553 2.568 -0.957 - 3TET H50 125 1.392 2.748 -0.608 - 3TET H51 126 1.635 2.803 -0.894 - 3TET H52 127 1.462 2.980 -0.735 - 3TET H53 128 1.337 2.896 -0.920 - 3TET H54 129 1.423 2.792 -1.038 - 3TET H55 130 1.477 2.958 -1.004 - 3TET H56 131 1.608 2.506 -0.444 - 3TET H57 132 1.816 2.639 -0.414 - 4TET C67 133 1.656 2.964 -0.689 - 4TET O7 134 1.764 2.911 -0.716 - 4TET C68 135 1.639 3.066 -0.585 - 4TET C69 136 1.748 3.122 -0.522 - 4TET C70 137 1.737 3.218 -0.426 - 4TET C71 138 1.616 3.258 -0.377 - 4TET C72 139 1.604 3.343 -0.262 - 4TET C73 140 1.534 3.466 -0.257 - 4TET C74 141 1.520 3.530 -0.138 - 4TET C75 142 1.571 3.482 -0.017 - 4TET O8 143 1.545 3.552 0.095 - 4TET C76 144 1.554 3.481 0.216 - 4TET C77 145 1.641 3.361 -0.021 - 4TET C78 146 1.663 3.298 -0.142 - 4TET C79 147 1.470 3.519 -0.378 - 4TET C80 148 1.538 3.537 -0.501 - 4TET C81 149 1.479 3.592 -0.611 - 4TET C82 150 1.350 3.643 -0.601 - 4TET C83 151 1.278 3.627 -0.484 - 4TET C84 152 1.338 3.570 -0.373 - 4TET C85 153 1.139 3.676 -0.471 - 4TET N4 154 1.122 3.767 -0.362 - 4TET C86 155 1.042 3.554 -0.445 - 4TET C87 156 1.504 3.199 -0.432 - 4TET C88 157 1.515 3.102 -0.533 - 4TET H58 158 1.848 3.090 -0.545 - 4TET H59 159 1.833 3.246 -0.383 - 4TET H60 160 1.465 3.623 -0.131 - 4TET H61 161 1.522 3.378 0.205 - 4TET H62 162 1.496 3.533 0.293 - 4TET H63 163 1.659 3.485 0.247 - 4TET H64 164 1.697 3.327 0.065 - 4TET H65 165 1.723 3.207 -0.142 - 4TET H66 166 1.641 3.504 -0.502 - 4TET H67 167 1.538 3.600 -0.702 - 4TET H68 168 1.306 3.688 -0.690 - 4TET H69 169 1.290 3.576 -0.276 - 4TET H70 170 1.109 3.726 -0.564 - 4TET H71 171 1.064 3.744 -0.281 - 4TET H72 172 1.075 3.498 -0.358 - 4TET H73 173 1.032 3.483 -0.528 - 4TET H74 174 0.944 3.595 -0.422 - 4TET H75 175 1.408 3.224 -0.388 - 4TET H76 176 1.420 3.060 -0.563 - 5CAP C89 177 1.378 3.632 0.575 - 5CAP O9 178 1.289 3.527 0.534 - 5CAP H77 179 1.350 3.667 0.675 - 5CAP H78 180 1.375 3.719 0.510 - 5CAP H79 181 1.478 3.587 0.581 - 6CAP C90 182 1.004 4.149 -0.137 - 6CAP C91 183 1.060 4.112 -0.274 - 6CAP C92 184 1.195 4.183 -0.285 - 6CAP C93 185 0.967 4.155 -0.380 - 6CAP O10 186 1.074 3.967 -0.274 - 6CAP C94 187 1.126 3.905 -0.380 - 6CAP O11 188 1.182 3.949 -0.482 - 6CAP H80 189 0.905 4.104 -0.118 - 6CAP H81 190 1.003 4.258 -0.123 - 6CAP H82 191 1.077 4.120 -0.061 - 6CAP H83 192 1.233 4.181 -0.387 - 6CAP H84 193 1.265 4.132 -0.218 - 6CAP H85 194 1.181 4.289 -0.263 - 6CAP H86 195 0.873 4.098 -0.376 - 6CAP H87 196 0.947 4.260 -0.357 - 6CAP H88 197 1.016 4.148 -0.478 - 4.31668 4.31668 4.31668 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98600.0 - 197 - 1TET C1 1 1.175 3.493 0.497 - 1TET O1 2 1.228 3.548 0.593 - 1TET C2 3 1.123 3.362 0.504 - 1TET C3 4 1.195 3.265 0.576 - 1TET C4 5 1.150 3.137 0.582 - 1TET C5 6 1.032 3.096 0.513 - 1TET C6 7 0.972 2.965 0.539 - 1TET C7 8 1.044 2.846 0.536 - 1TET C8 9 0.981 2.726 0.554 - 1TET C9 10 0.843 2.718 0.584 - 1TET O2 11 0.802 2.595 0.633 - 1TET C10 12 0.675 2.577 0.688 - 1TET C11 13 0.771 2.834 0.592 - 1TET C12 14 0.833 2.962 0.574 - 1TET C13 15 1.187 2.837 0.510 - 1TET C14 16 1.279 2.777 0.592 - 1TET C15 17 1.415 2.785 0.574 - 1TET C16 18 1.463 2.840 0.459 - 1TET C17 19 1.378 2.886 0.362 - 1TET C18 20 1.240 2.891 0.390 - 1TET C19 21 1.424 2.950 0.233 - 1TET N1 22 1.538 2.873 0.189 - 1TET C20 23 1.475 3.089 0.274 - 1TET C21 24 0.961 3.192 0.444 - 1TET C22 25 1.003 3.327 0.434 - 1TET H1 26 1.283 3.293 0.632 - 1TET H2 27 1.205 3.071 0.648 - 1TET H3 28 1.039 2.634 0.565 - 1TET H4 29 0.661 2.470 0.707 - 1TET H5 30 0.603 2.618 0.618 - 1TET H6 31 0.665 2.630 0.784 - 1TET H7 32 0.665 2.838 0.614 - 1TET H8 33 0.769 3.048 0.583 - 1TET H9 34 1.245 2.723 0.679 - 1TET H10 35 1.480 2.754 0.653 - 1TET H11 36 1.571 2.855 0.451 - 1TET H12 37 1.168 2.942 0.328 - 1TET H13 38 1.341 2.957 0.163 - 1TET H14 39 1.629 2.902 0.222 - 1TET H15 40 1.400 3.131 0.342 - 1TET H16 41 1.490 3.149 0.184 - 1TET H17 42 1.568 3.087 0.330 - 1TET H18 43 0.867 3.171 0.394 - 1TET H19 44 0.939 3.401 0.389 - 2TET C23 45 1.528 2.755 0.114 - 2TET O3 46 1.419 2.723 0.067 - 2TET C24 47 1.650 2.678 0.086 - 2TET C25 48 1.654 2.579 -0.017 - 2TET C26 49 1.774 2.499 -0.035 - 2TET C27 50 1.892 2.519 0.038 - 2TET C28 51 2.003 2.423 0.023 - 2TET C29 52 2.135 2.468 0.008 - 2TET C30 53 2.239 2.372 -0.007 - 2TET C31 54 2.221 2.233 0.008 - 2TET O4 55 2.325 2.151 -0.002 - 2TET C32 56 2.309 2.011 0.008 - 2TET C33 57 2.089 2.196 0.026 - 2TET C34 58 1.986 2.286 0.031 - 2TET C35 59 2.169 2.610 -0.008 - 2TET C36 60 2.280 2.660 0.068 - 2TET C37 61 2.320 2.793 0.045 - 2TET C38 62 2.253 2.872 -0.050 - 2TET C39 63 2.148 2.821 -0.125 - 2TET C40 64 2.106 2.689 -0.103 - 2TET C41 65 2.085 2.902 -0.233 - 2TET N2 66 1.958 2.848 -0.284 - 2TET C42 67 2.184 2.885 -0.352 - 2TET C43 68 1.888 2.614 0.139 - 2TET C44 69 1.775 2.693 0.153 - 2TET H20 70 1.561 2.567 -0.072 - 2TET H21 71 1.763 2.427 -0.115 - 2TET H22 72 2.343 2.399 -0.024 - 2TET H23 73 2.272 1.965 -0.085 - 2TET H24 74 2.239 1.978 0.086 - 2TET H25 75 2.403 1.967 0.040 - 2TET H26 76 2.050 2.095 0.020 - 2TET H27 77 1.881 2.260 0.032 - 2TET H28 78 2.330 2.594 0.138 - 2TET H29 79 2.395 2.843 0.105 - 2TET H30 80 2.290 2.973 -0.060 - 2TET H31 81 2.021 2.656 -0.162 - 2TET H32 82 2.072 3.006 -0.202 - 2TET H33 83 1.957 2.786 -0.365 - 2TET H34 84 2.145 2.942 -0.436 - 2TET H35 85 2.207 2.782 -0.386 - 2TET H36 86 2.279 2.928 -0.321 - 2TET H37 87 1.975 2.631 0.201 - 2TET H38 88 1.781 2.763 0.237 - 3TET C45 89 1.828 2.880 -0.237 - 3TET O5 90 1.824 2.971 -0.157 - 3TET C46 91 1.709 2.812 -0.299 - 3TET C47 92 1.582 2.863 -0.270 - 3TET C48 93 1.470 2.787 -0.312 - 3TET C49 94 1.481 2.670 -0.388 - 3TET C50 95 1.363 2.582 -0.423 - 3TET C51 96 1.344 2.519 -0.543 - 3TET C52 97 1.235 2.433 -0.561 - 3TET C53 98 1.139 2.416 -0.465 - 3TET O6 99 1.021 2.342 -0.469 - 3TET C54 100 1.009 2.249 -0.575 - 3TET C55 101 1.156 2.488 -0.345 - 3TET C56 102 1.270 2.568 -0.318 - 3TET C57 103 1.433 2.553 -0.656 - 3TET C58 104 1.506 2.457 -0.721 - 3TET C59 105 1.595 2.480 -0.824 - 3TET C60 106 1.605 2.605 -0.876 - 3TET C61 107 1.528 2.712 -0.814 - 3TET C62 108 1.437 2.681 -0.707 - 3TET C63 109 1.549 2.855 -0.859 - 3TET N3 110 1.548 2.957 -0.753 - 3TET C64 111 1.442 2.884 -0.963 - 3TET C65 112 1.611 2.617 -0.419 - 3TET C66 113 1.722 2.693 -0.376 - 3TET H39 114 1.581 2.955 -0.213 - 3TET H40 115 1.370 2.820 -0.287 - 3TET H41 116 1.230 2.373 -0.652 - 3TET H42 117 0.924 2.183 -0.559 - 3TET H43 118 1.101 2.190 -0.577 - 3TET H44 119 0.991 2.297 -0.672 - 3TET H45 120 1.078 2.481 -0.271 - 3TET H46 121 1.281 2.622 -0.224 - 3TET H47 122 1.505 2.357 -0.679 - 3TET H48 123 1.651 2.407 -0.881 - 3TET H49 124 1.667 2.626 -0.962 - 3TET H50 125 1.380 2.763 -0.665 - 3TET H51 126 1.651 2.863 -0.901 - 3TET H52 127 1.463 3.015 -0.749 - 3TET H53 128 1.345 2.865 -0.916 - 3TET H54 129 1.444 2.813 -1.047 - 3TET H55 130 1.431 2.986 -1.001 - 3TET H56 131 1.621 2.520 -0.466 - 3TET H57 132 1.820 2.653 -0.396 - 4TET C67 133 1.648 2.986 -0.659 - 4TET O7 134 1.753 2.926 -0.663 - 4TET C68 135 1.617 3.072 -0.542 - 4TET C69 136 1.719 3.131 -0.467 - 4TET C70 137 1.694 3.210 -0.357 - 4TET C71 138 1.558 3.243 -0.327 - 4TET C72 139 1.526 3.328 -0.212 - 4TET C73 140 1.472 3.459 -0.229 - 4TET C74 141 1.449 3.540 -0.111 - 4TET C75 142 1.482 3.486 0.011 - 4TET O8 143 1.463 3.568 0.120 - 4TET C76 144 1.484 3.517 0.250 - 4TET C77 145 1.547 3.361 0.021 - 4TET C78 146 1.564 3.283 -0.089 - 4TET C79 147 1.445 3.514 -0.361 - 4TET C80 148 1.532 3.506 -0.470 - 4TET C81 149 1.497 3.569 -0.585 - 4TET C82 150 1.377 3.642 -0.594 - 4TET C83 151 1.284 3.643 -0.490 - 4TET C84 152 1.323 3.580 -0.368 - 4TET C85 153 1.151 3.715 -0.501 - 4TET N4 154 1.154 3.830 -0.422 - 4TET C86 155 1.029 3.646 -0.457 - 4TET C87 156 1.455 3.191 -0.410 - 4TET C88 157 1.486 3.106 -0.513 - 4TET H58 158 1.820 3.120 -0.506 - 4TET H59 159 1.776 3.242 -0.293 - 4TET H60 160 1.406 3.639 -0.115 - 4TET H61 161 1.592 3.511 0.270 - 4TET H62 162 1.431 3.423 0.262 - 4TET H63 163 1.439 3.585 0.323 - 4TET H64 164 1.584 3.324 0.116 - 4TET H65 165 1.602 3.184 -0.071 - 4TET H66 166 1.624 3.448 -0.469 - 4TET H67 167 1.565 3.563 -0.669 - 4TET H68 168 1.345 3.690 -0.686 - 4TET H69 169 1.255 3.586 -0.284 - 4TET H70 170 1.140 3.751 -0.605 - 4TET H71 171 1.202 3.824 -0.333 - 4TET H72 172 1.042 3.598 -0.360 - 4TET H73 173 1.013 3.577 -0.541 - 4TET H74 174 0.943 3.712 -0.443 - 4TET H75 175 1.350 3.215 -0.392 - 4TET H76 176 1.405 3.075 -0.578 - 5CAP C89 177 1.166 3.696 0.380 - 5CAP O9 178 1.144 3.558 0.379 - 5CAP H77 179 1.271 3.722 0.401 - 5CAP H78 180 1.098 3.738 0.455 - 5CAP H79 181 1.138 3.743 0.286 - 6CAP C90 182 1.160 4.259 -0.253 - 6CAP C91 183 1.131 4.193 -0.383 - 6CAP C92 184 1.222 4.241 -0.492 - 6CAP C93 185 0.988 4.215 -0.414 - 6CAP O10 186 1.160 4.053 -0.360 - 6CAP C94 187 1.120 3.957 -0.455 - 6CAP O11 188 1.071 3.977 -0.564 - 6CAP H80 189 1.083 4.231 -0.181 - 6CAP H81 190 1.166 4.369 -0.265 - 6CAP H82 191 1.256 4.234 -0.208 - 6CAP H83 192 1.327 4.232 -0.462 - 6CAP H84 193 1.209 4.349 -0.504 - 6CAP H85 194 1.213 4.193 -0.590 - 6CAP H86 195 0.967 4.219 -0.521 - 6CAP H87 196 0.919 4.146 -0.364 - 6CAP H88 197 0.955 4.311 -0.371 - 4.31083 4.31083 4.31083 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100200.0 - 197 - 1TET C1 1 0.626 3.222 0.302 - 1TET O1 2 0.633 3.310 0.389 - 1TET C2 3 0.713 3.097 0.312 - 1TET C3 4 0.714 2.996 0.212 - 1TET C4 5 0.788 2.883 0.230 - 1TET C5 6 0.873 2.869 0.343 - 1TET C6 7 0.947 2.741 0.356 - 1TET C7 8 1.082 2.730 0.399 - 1TET C8 9 1.139 2.607 0.412 - 1TET C9 10 1.078 2.493 0.368 - 1TET O2 11 1.132 2.369 0.365 - 1TET C10 12 1.265 2.355 0.425 - 1TET C11 13 0.948 2.504 0.320 - 1TET C12 14 0.879 2.627 0.315 - 1TET C13 15 1.168 2.851 0.422 - 1TET C14 16 1.212 2.879 0.548 - 1TET C15 17 1.288 2.992 0.572 - 1TET C16 18 1.337 3.069 0.460 - 1TET C17 19 1.286 3.043 0.326 - 1TET C18 20 1.190 2.936 0.313 - 1TET C19 21 1.340 3.115 0.200 - 1TET N1 22 1.469 3.063 0.159 - 1TET C20 23 1.366 3.266 0.214 - 1TET C21 24 0.880 2.971 0.435 - 1TET C22 25 0.795 3.085 0.425 - 1TET H1 26 0.650 3.007 0.126 - 1TET H2 27 0.768 2.809 0.154 - 1TET H3 28 1.241 2.599 0.447 - 1TET H4 29 1.290 2.250 0.438 - 1TET H5 30 1.267 2.401 0.526 - 1TET H6 31 1.337 2.394 0.354 - 1TET H7 32 0.902 2.412 0.287 - 1TET H8 33 0.772 2.622 0.299 - 1TET H9 34 1.183 2.814 0.630 - 1TET H10 35 1.325 3.014 0.671 - 1TET H11 36 1.413 3.145 0.474 - 1TET H12 37 1.142 2.905 0.221 - 1TET H13 38 1.259 3.098 0.127 - 1TET H14 39 1.552 3.093 0.213 - 1TET H15 40 1.388 3.316 0.119 - 1TET H16 41 1.444 3.300 0.281 - 1TET H17 42 1.272 3.315 0.240 - 1TET H18 43 0.944 2.970 0.522 - 1TET H19 44 0.804 3.161 0.501 - 2TET C23 45 1.490 2.960 0.069 - 2TET O3 46 1.400 2.928 -0.001 - 2TET C24 47 1.626 2.905 0.060 - 2TET C25 48 1.635 2.781 -0.005 - 2TET C26 49 1.761 2.725 -0.018 - 2TET C27 50 1.878 2.788 0.035 - 2TET C28 51 2.016 2.733 0.029 - 2TET C29 52 2.131 2.797 -0.027 - 2TET C30 53 2.252 2.728 -0.041 - 2TET C31 54 2.256 2.592 -0.015 - 2TET O4 55 2.375 2.533 -0.031 - 2TET C32 56 2.385 2.390 -0.035 - 2TET C33 57 2.146 2.527 0.038 - 2TET C34 58 2.028 2.596 0.055 - 2TET C35 59 2.120 2.930 -0.078 - 2TET C36 60 2.166 3.033 0.002 - 2TET C37 61 2.144 3.164 -0.031 - 2TET C38 62 2.071 3.199 -0.148 - 2TET C39 63 2.025 3.093 -0.228 - 2TET C40 64 2.050 2.958 -0.195 - 2TET C41 65 1.948 3.131 -0.351 - 2TET N2 66 1.835 3.039 -0.355 - 2TET C42 67 2.028 3.117 -0.482 - 2TET C43 68 1.864 2.915 0.089 - 2TET C44 69 1.738 2.975 0.097 - 2TET H20 70 1.551 2.734 -0.055 - 2TET H21 71 1.774 2.632 -0.072 - 2TET H22 72 2.337 2.776 -0.088 - 2TET H23 73 2.311 2.342 -0.099 - 2TET H24 74 2.380 2.340 0.063 - 2TET H25 75 2.486 2.370 -0.075 - 2TET H26 76 2.144 2.426 0.076 - 2TET H27 77 1.945 2.542 0.100 - 2TET H28 78 2.214 3.008 0.097 - 2TET H29 79 2.168 3.249 0.032 - 2TET H30 80 2.045 3.301 -0.172 - 2TET H31 81 2.023 2.877 -0.262 - 2TET H32 82 1.909 3.233 -0.337 - 2TET H33 83 1.848 2.947 -0.315 - 2TET H34 84 2.076 3.018 -0.479 - 2TET H35 85 2.105 3.195 -0.488 - 2TET H36 86 1.955 3.127 -0.562 - 2TET H37 87 1.947 2.976 0.119 - 2TET H38 88 1.724 3.072 0.142 - 3TET C45 89 1.705 3.061 -0.403 - 3TET O5 90 1.680 3.168 -0.453 - 3TET C46 91 1.605 2.956 -0.413 - 3TET C47 92 1.644 2.832 -0.359 - 3TET C48 93 1.558 2.721 -0.370 - 3TET C49 94 1.432 2.734 -0.433 - 3TET C50 95 1.339 2.617 -0.440 - 3TET C51 96 1.193 2.632 -0.435 - 3TET C52 97 1.112 2.521 -0.447 - 3TET C53 98 1.165 2.393 -0.462 - 3TET O6 99 1.079 2.291 -0.477 - 3TET C54 100 1.122 2.162 -0.420 - 3TET C55 101 1.306 2.373 -0.458 - 3TET C56 102 1.392 2.485 -0.446 - 3TET C57 103 1.126 2.763 -0.420 - 3TET C58 104 1.023 2.798 -0.513 - 3TET C59 105 0.937 2.910 -0.490 - 3TET C60 106 0.960 2.984 -0.376 - 3TET C61 107 1.056 2.954 -0.284 - 3TET C62 108 1.141 2.846 -0.306 - 3TET C63 109 1.065 3.041 -0.156 - 3TET N3 110 1.189 3.109 -0.148 - 3TET C64 111 1.045 2.942 -0.029 - 3TET C65 112 1.404 2.862 -0.491 - 3TET C66 113 1.480 2.975 -0.473 - 3TET H39 114 1.739 2.817 -0.307 - 3TET H40 115 1.587 2.623 -0.331 - 3TET H41 116 1.005 2.540 -0.432 - 3TET H42 117 1.037 2.095 -0.405 - 3TET H43 118 1.171 2.175 -0.323 - 3TET H44 119 1.194 2.113 -0.487 - 3TET H45 120 1.344 2.272 -0.471 - 3TET H46 121 1.497 2.456 -0.452 - 3TET H47 122 1.011 2.737 -0.602 - 3TET H48 123 0.856 2.934 -0.559 - 3TET H49 124 0.891 3.064 -0.348 - 3TET H50 125 1.212 2.811 -0.233 - 3TET H51 126 0.981 3.113 -0.154 - 3TET H52 127 1.268 3.047 -0.131 - 3TET H53 128 1.133 2.878 -0.023 - 3TET H54 129 0.950 2.891 -0.044 - 3TET H55 130 1.032 3.004 0.061 - 3TET H56 131 1.313 2.878 -0.547 - 3TET H57 132 1.440 3.069 -0.511 - 4TET C67 133 1.228 3.241 -0.170 - 4TET O7 134 1.132 3.321 -0.174 - 4TET C68 135 1.370 3.281 -0.150 - 4TET C69 136 1.478 3.191 -0.153 - 4TET C70 137 1.610 3.235 -0.141 - 4TET C71 138 1.635 3.368 -0.110 - 4TET C72 139 1.777 3.419 -0.070 - 4TET C73 140 1.854 3.521 -0.135 - 4TET C74 141 1.981 3.552 -0.082 - 4TET C75 142 2.030 3.497 0.038 - 4TET O8 143 2.146 3.529 0.102 - 4TET C76 144 2.255 3.543 0.012 - 4TET C77 145 1.949 3.411 0.104 - 4TET C78 146 1.832 3.365 0.046 - 4TET C79 147 1.806 3.590 -0.263 - 4TET C80 148 1.819 3.727 -0.279 - 4TET C81 149 1.782 3.788 -0.403 - 4TET C82 150 1.737 3.707 -0.508 - 4TET C83 151 1.725 3.567 -0.494 - 4TET C84 152 1.756 3.506 -0.367 - 4TET C85 153 1.694 3.486 -0.619 - 4TET N4 154 1.585 3.395 -0.582 - 4TET C86 155 1.807 3.393 -0.666 - 4TET C87 156 1.534 3.459 -0.120 - 4TET C88 157 1.403 3.416 -0.136 - 4TET H58 158 1.470 3.084 -0.170 - 4TET H59 159 1.693 3.167 -0.155 - 4TET H60 160 2.043 3.618 -0.141 - 4TET H61 161 2.259 3.645 -0.029 - 4TET H62 162 2.247 3.474 -0.072 - 4TET H63 163 2.347 3.533 0.069 - 4TET H64 164 1.978 3.367 0.198 - 4TET H65 165 1.776 3.284 0.095 - 4TET H66 166 1.853 3.791 -0.197 - 4TET H67 167 1.787 3.895 -0.413 - 4TET H68 168 1.714 3.759 -0.601 - 4TET H69 169 1.744 3.400 -0.351 - 4TET H70 170 1.655 3.549 -0.699 - 4TET H71 171 1.607 3.324 -0.513 - 4TET H72 172 1.903 3.447 -0.668 - 4TET H73 173 1.791 3.357 -0.768 - 4TET H74 174 1.815 3.309 -0.596 - 4TET H75 175 1.556 3.564 -0.104 - 4TET H76 176 1.326 3.492 -0.144 - 5CAP C89 177 0.437 3.332 0.193 - 5CAP O9 178 0.535 3.225 0.201 - 5CAP H77 179 0.381 3.344 0.286 - 5CAP H78 180 0.364 3.308 0.116 - 5CAP H79 181 0.492 3.423 0.171 - 6CAP C90 182 1.220 3.325 -0.748 - 6CAP C91 183 1.233 3.322 -0.595 - 6CAP C92 184 1.168 3.196 -0.537 - 6CAP C93 185 1.158 3.438 -0.539 - 6CAP O10 186 1.374 3.325 -0.558 - 6CAP C94 187 1.454 3.420 -0.595 - 6CAP O11 188 1.419 3.536 -0.625 - 6CAP H80 189 1.262 3.233 -0.791 - 6CAP H81 190 1.274 3.408 -0.795 - 6CAP H82 191 1.114 3.333 -0.772 - 6CAP H83 192 1.168 3.204 -0.428 - 6CAP H84 193 1.223 3.107 -0.568 - 6CAP H85 194 1.066 3.191 -0.576 - 6CAP H86 195 1.179 3.538 -0.579 - 6CAP H87 196 1.049 3.429 -0.544 - 6CAP H88 197 1.182 3.446 -0.432 - 4.32896 4.32896 4.32896 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100800.0 - 197 - 1TET C1 1 0.775 3.353 0.305 - 1TET O1 2 0.789 3.438 0.397 - 1TET C2 3 0.800 3.221 0.338 - 1TET C3 4 0.766 3.116 0.251 - 1TET C4 5 0.788 2.983 0.281 - 1TET C5 6 0.847 2.949 0.403 - 1TET C6 7 0.858 2.809 0.438 - 1TET C7 8 0.984 2.750 0.476 - 1TET C8 9 0.980 2.613 0.512 - 1TET C9 10 0.862 2.541 0.522 - 1TET O2 11 0.854 2.409 0.555 - 1TET C10 12 0.974 2.329 0.574 - 1TET C11 13 0.742 2.605 0.498 - 1TET C12 14 0.740 2.739 0.453 - 1TET C13 15 1.111 2.819 0.480 - 1TET C14 16 1.190 2.814 0.595 - 1TET C15 17 1.327 2.867 0.598 - 1TET C16 18 1.366 2.924 0.476 - 1TET C17 19 1.287 2.925 0.362 - 1TET C18 20 1.155 2.884 0.369 - 1TET C19 21 1.332 2.996 0.231 - 1TET N1 22 1.467 2.950 0.206 - 1TET C20 23 1.334 3.143 0.238 - 1TET C21 24 0.885 3.049 0.487 - 1TET C22 25 0.859 3.185 0.458 - 1TET H1 26 0.732 3.142 0.151 - 1TET H2 27 0.761 2.906 0.210 - 1TET H3 28 1.075 2.564 0.531 - 1TET H4 29 0.951 2.231 0.617 - 1TET H5 30 1.034 2.378 0.652 - 1TET H6 31 1.024 2.318 0.478 - 1TET H7 32 0.651 2.546 0.512 - 1TET H8 33 0.641 2.780 0.434 - 1TET H9 34 1.161 2.768 0.690 - 1TET H10 35 1.383 2.861 0.691 - 1TET H11 36 1.467 2.964 0.472 - 1TET H12 37 1.094 2.902 0.281 - 1TET H13 38 1.266 2.970 0.146 - 1TET H14 39 1.531 2.949 0.285 - 1TET H15 40 1.232 3.181 0.226 - 1TET H16 41 1.396 3.191 0.163 - 1TET H17 42 1.382 3.177 0.330 - 1TET H18 43 0.926 3.030 0.586 - 1TET H19 44 0.879 3.253 0.539 - 2TET C23 45 1.517 2.902 0.080 - 2TET O3 46 1.440 2.879 -0.004 - 2TET C24 47 1.652 2.859 0.064 - 2TET C25 48 1.671 2.742 -0.008 - 2TET C26 49 1.798 2.695 -0.032 - 2TET C27 50 1.910 2.761 0.017 - 2TET C28 51 2.050 2.712 -0.007 - 2TET C29 52 2.160 2.790 -0.046 - 2TET C30 53 2.290 2.743 -0.029 - 2TET C31 54 2.311 2.609 0.009 - 2TET O4 55 2.432 2.540 0.030 - 2TET C32 56 2.546 2.590 -0.037 - 2TET C33 57 2.202 2.529 0.034 - 2TET C34 58 2.072 2.580 0.033 - 2TET C35 59 2.145 2.923 -0.107 - 2TET C36 60 2.210 3.034 -0.053 - 2TET C37 61 2.172 3.157 -0.101 - 2TET C38 62 2.087 3.172 -0.213 - 2TET C39 63 2.025 3.065 -0.272 - 2TET C40 64 2.050 2.940 -0.213 - 2TET C41 65 1.923 3.075 -0.379 - 2TET N2 66 1.802 2.999 -0.368 - 2TET C42 67 2.006 3.051 -0.511 - 2TET C43 68 1.888 2.873 0.098 - 2TET C44 69 1.761 2.925 0.121 - 2TET H20 70 1.587 2.688 -0.052 - 2TET H21 71 1.817 2.608 -0.093 - 2TET H22 72 2.379 2.802 -0.050 - 2TET H23 73 2.538 2.566 -0.143 - 2TET H24 74 2.634 2.540 0.005 - 2TET H25 75 2.565 2.692 -0.005 - 2TET H26 76 2.220 2.423 0.051 - 2TET H27 77 1.990 2.517 0.068 - 2TET H28 78 2.293 3.022 0.017 - 2TET H29 79 2.216 3.243 -0.051 - 2TET H30 80 2.063 3.274 -0.239 - 2TET H31 81 2.006 2.850 -0.257 - 2TET H32 82 1.893 3.179 -0.376 - 2TET H33 83 1.810 2.922 -0.301 - 2TET H34 84 2.025 2.947 -0.538 - 2TET H35 85 2.103 3.103 -0.508 - 2TET H36 86 1.945 3.086 -0.595 - 2TET H37 87 1.968 2.934 0.139 - 2TET H38 88 1.747 3.012 0.184 - 3TET C45 89 1.684 3.024 -0.428 - 3TET O5 90 1.668 3.128 -0.492 - 3TET C46 91 1.576 2.922 -0.427 - 3TET C47 92 1.581 2.805 -0.351 - 3TET C48 93 1.480 2.707 -0.358 - 3TET C49 94 1.373 2.721 -0.456 - 3TET C50 95 1.278 2.607 -0.468 - 3TET C51 96 1.135 2.633 -0.473 - 3TET C52 97 1.052 2.526 -0.507 - 3TET C53 98 1.099 2.394 -0.527 - 3TET O6 99 1.014 2.293 -0.560 - 3TET C54 100 1.052 2.154 -0.563 - 3TET C55 101 1.237 2.369 -0.509 - 3TET C56 102 1.327 2.477 -0.486 - 3TET C57 103 1.076 2.765 -0.451 - 3TET C58 104 0.979 2.812 -0.547 - 3TET C59 105 0.916 2.934 -0.540 - 3TET C60 106 0.956 3.019 -0.435 - 3TET C61 107 1.044 2.979 -0.333 - 3TET C62 108 1.109 2.851 -0.346 - 3TET C63 109 1.072 3.068 -0.217 - 3TET N3 110 1.214 3.099 -0.213 - 3TET C64 111 1.042 2.999 -0.086 - 3TET C65 112 1.363 2.840 -0.529 - 3TET C66 113 1.459 2.944 -0.507 - 3TET H39 114 1.655 2.783 -0.276 - 3TET H40 115 1.489 2.628 -0.284 - 3TET H41 116 0.945 2.541 -0.512 - 3TET H42 117 0.967 2.091 -0.588 - 3TET H43 118 1.099 2.123 -0.469 - 3TET H44 119 1.133 2.134 -0.636 - 3TET H45 120 1.277 2.269 -0.520 - 3TET H46 121 1.431 2.446 -0.480 - 3TET H47 122 0.951 2.748 -0.629 - 3TET H48 123 0.843 2.962 -0.615 - 3TET H49 124 0.909 3.118 -0.424 - 3TET H50 125 1.178 2.820 -0.269 - 3TET H51 126 1.017 3.162 -0.222 - 3TET H52 127 1.281 3.024 -0.195 - 3TET H53 128 1.114 2.923 -0.056 - 3TET H54 129 0.940 2.961 -0.077 - 3TET H55 130 1.045 3.083 -0.015 - 3TET H56 131 1.296 2.858 -0.613 - 3TET H57 132 1.440 3.034 -0.564 - 4TET C67 133 1.267 3.229 -0.218 - 4TET O7 134 1.189 3.322 -0.238 - 4TET C68 135 1.408 3.261 -0.188 - 4TET C69 136 1.502 3.159 -0.157 - 4TET C70 137 1.634 3.198 -0.127 - 4TET C71 138 1.673 3.328 -0.104 - 4TET C72 139 1.812 3.365 -0.061 - 4TET C73 140 1.885 3.474 -0.113 - 4TET C74 141 2.015 3.500 -0.057 - 4TET C75 142 2.059 3.433 0.061 - 4TET O8 143 2.178 3.476 0.114 - 4TET C76 144 2.214 3.449 0.245 - 4TET C77 145 1.983 3.330 0.116 - 4TET C78 146 1.856 3.296 0.053 - 4TET C79 147 1.845 3.550 -0.241 - 4TET C80 148 1.858 3.694 -0.246 - 4TET C81 149 1.829 3.758 -0.366 - 4TET C82 150 1.782 3.689 -0.477 - 4TET C83 151 1.763 3.553 -0.471 - 4TET C84 152 1.791 3.487 -0.351 - 4TET C85 153 1.721 3.477 -0.598 - 4TET N4 154 1.588 3.418 -0.569 - 4TET C86 155 1.823 3.364 -0.635 - 4TET C87 156 1.576 3.425 -0.135 - 4TET C88 157 1.449 3.397 -0.184 - 4TET H58 158 1.461 3.058 -0.158 - 4TET H59 159 1.703 3.117 -0.105 - 4TET H60 160 2.074 3.582 -0.098 - 4TET H61 161 2.319 3.480 0.251 - 4TET H62 162 2.207 3.344 0.276 - 4TET H63 163 2.158 3.506 0.318 - 4TET H64 164 2.013 3.274 0.204 - 4TET H65 165 1.798 3.224 0.108 - 4TET H66 166 1.905 3.749 -0.164 - 4TET H67 167 1.842 3.866 -0.370 - 4TET H68 168 1.764 3.748 -0.567 - 4TET H69 169 1.774 3.381 -0.342 - 4TET H70 170 1.710 3.545 -0.682 - 4TET H71 171 1.588 3.318 -0.550 - 4TET H72 172 1.849 3.305 -0.547 - 4TET H73 173 1.913 3.411 -0.673 - 4TET H74 174 1.786 3.296 -0.712 - 4TET H75 175 1.600 3.531 -0.125 - 4TET H76 176 1.376 3.475 -0.203 - 5CAP C89 177 0.677 3.513 0.156 - 5CAP O9 178 0.731 3.383 0.180 - 5CAP H77 179 0.765 3.577 0.149 - 5CAP H78 180 0.607 3.544 0.234 - 5CAP H79 181 0.627 3.512 0.059 - 6CAP C90 182 1.251 3.399 -0.833 - 6CAP C91 183 1.241 3.388 -0.680 - 6CAP C92 184 1.156 3.260 -0.651 - 6CAP C93 185 1.171 3.511 -0.617 - 6CAP O10 186 1.373 3.365 -0.623 - 6CAP C94 187 1.470 3.458 -0.628 - 6CAP O11 188 1.467 3.566 -0.677 - 6CAP H80 189 1.314 3.321 -0.876 - 6CAP H81 190 1.297 3.494 -0.860 - 6CAP H82 191 1.155 3.393 -0.886 - 6CAP H83 192 1.158 3.229 -0.546 - 6CAP H84 193 1.195 3.179 -0.713 - 6CAP H85 194 1.054 3.278 -0.688 - 6CAP H86 195 1.234 3.600 -0.618 - 6CAP H87 196 1.082 3.542 -0.674 - 6CAP H88 197 1.131 3.498 -0.517 - 4.32119 4.32119 4.32119 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 101400.0 - 197 - 1TET C1 1 0.702 3.251 0.173 - 1TET O1 2 0.729 3.363 0.216 - 1TET C2 3 0.769 3.132 0.235 - 1TET C3 4 0.751 3.012 0.170 - 1TET C4 5 0.802 2.894 0.228 - 1TET C5 6 0.865 2.895 0.360 - 1TET C6 7 0.915 2.772 0.429 - 1TET C7 8 1.041 2.754 0.488 - 1TET C8 9 1.066 2.629 0.552 - 1TET C9 10 0.977 2.530 0.580 - 1TET O2 11 1.023 2.412 0.637 - 1TET C10 12 0.953 2.381 0.755 - 1TET C11 13 0.848 2.549 0.523 - 1TET C12 14 0.821 2.670 0.452 - 1TET C13 15 1.149 2.856 0.474 - 1TET C14 16 1.215 2.901 0.590 - 1TET C15 17 1.317 2.998 0.581 - 1TET C16 18 1.344 3.050 0.451 - 1TET C17 19 1.285 2.996 0.337 - 1TET C18 20 1.184 2.906 0.348 - 1TET C19 21 1.331 3.049 0.198 - 1TET N1 22 1.469 2.998 0.166 - 1TET C20 23 1.321 3.200 0.197 - 1TET C21 24 0.887 3.022 0.417 - 1TET C22 25 0.846 3.137 0.355 - 1TET H1 26 0.704 3.007 0.071 - 1TET H2 27 0.782 2.798 0.180 - 1TET H3 28 1.170 2.623 0.587 - 1TET H4 29 0.989 2.287 0.795 - 1TET H5 30 0.846 2.388 0.734 - 1TET H6 31 0.975 2.448 0.839 - 1TET H7 32 0.766 2.481 0.542 - 1TET H8 33 0.722 2.690 0.410 - 1TET H9 34 1.201 2.860 0.690 - 1TET H10 35 1.370 3.042 0.665 - 1TET H11 36 1.418 3.129 0.435 - 1TET H12 37 1.140 2.860 0.260 - 1TET H13 38 1.263 3.013 0.121 - 1TET H14 39 1.544 3.000 0.236 - 1TET H15 40 1.233 3.239 0.249 - 1TET H16 41 1.307 3.233 0.094 - 1TET H17 42 1.411 3.240 0.243 - 1TET H18 43 0.946 3.032 0.508 - 1TET H19 44 0.863 3.236 0.397 - 2TET C23 45 1.498 2.902 0.066 - 2TET O3 46 1.409 2.880 -0.013 - 2TET C24 47 1.635 2.853 0.048 - 2TET C25 48 1.666 2.740 -0.029 - 2TET C26 49 1.794 2.694 -0.030 - 2TET C27 50 1.902 2.763 0.030 - 2TET C28 51 2.043 2.715 0.024 - 2TET C29 52 2.158 2.791 -0.020 - 2TET C30 53 2.280 2.725 -0.021 - 2TET C31 54 2.306 2.590 0.021 - 2TET O4 55 2.435 2.553 0.017 - 2TET C32 56 2.470 2.413 0.032 - 2TET C33 57 2.191 2.524 0.072 - 2TET C34 58 2.066 2.584 0.075 - 2TET C35 59 2.146 2.936 -0.063 - 2TET C36 60 2.220 3.038 0.005 - 2TET C37 61 2.191 3.175 -0.031 - 2TET C38 62 2.101 3.200 -0.140 - 2TET C39 63 2.037 3.099 -0.206 - 2TET C40 64 2.055 2.968 -0.165 - 2TET C41 65 1.943 3.135 -0.323 - 2TET N2 66 1.822 3.042 -0.323 - 2TET C42 67 2.024 3.129 -0.455 - 2TET C43 68 1.871 2.875 0.102 - 2TET C44 69 1.735 2.917 0.117 - 2TET H20 70 1.587 2.682 -0.075 - 2TET H21 71 1.819 2.602 -0.082 - 2TET H22 72 2.370 2.777 -0.055 - 2TET H23 73 2.419 2.356 0.111 - 2TET H24 74 2.577 2.404 0.054 - 2TET H25 75 2.461 2.365 -0.065 - 2TET H26 76 2.201 2.423 0.108 - 2TET H27 77 1.987 2.526 0.122 - 2TET H28 78 2.295 3.026 0.083 - 2TET H29 79 2.240 3.253 0.028 - 2TET H30 80 2.096 3.306 -0.165 - 2TET H31 81 2.008 2.877 -0.200 - 2TET H32 82 1.910 3.238 -0.309 - 2TET H33 83 1.840 2.955 -0.275 - 2TET H34 84 1.963 3.168 -0.538 - 2TET H35 85 2.058 3.028 -0.482 - 2TET H36 86 2.108 3.198 -0.454 - 2TET H37 87 1.940 2.934 0.162 - 2TET H38 88 1.722 3.008 0.175 - 3TET C45 89 1.723 3.051 -0.420 - 3TET O5 90 1.709 3.152 -0.494 - 3TET C46 91 1.621 2.934 -0.437 - 3TET C47 92 1.644 2.809 -0.379 - 3TET C48 93 1.550 2.706 -0.390 - 3TET C49 94 1.428 2.721 -0.456 - 3TET C50 95 1.343 2.607 -0.476 - 3TET C51 96 1.201 2.617 -0.480 - 3TET C52 97 1.125 2.497 -0.492 - 3TET C53 98 1.183 2.375 -0.506 - 3TET O6 99 1.117 2.257 -0.517 - 3TET C54 100 0.984 2.262 -0.572 - 3TET C55 101 1.320 2.368 -0.515 - 3TET C56 102 1.400 2.477 -0.492 - 3TET C57 103 1.126 2.736 -0.459 - 3TET C58 104 1.055 2.784 -0.567 - 3TET C59 105 0.998 2.915 -0.562 - 3TET C60 106 1.016 2.995 -0.444 - 3TET C61 107 1.074 2.937 -0.334 - 3TET C62 108 1.135 2.813 -0.342 - 3TET C63 109 1.077 3.019 -0.204 - 3TET N3 110 1.214 3.068 -0.188 - 3TET C64 111 1.035 2.945 -0.077 - 3TET C65 112 1.413 2.840 -0.527 - 3TET C66 113 1.502 2.944 -0.517 - 3TET H39 114 1.728 2.797 -0.310 - 3TET H40 115 1.566 2.617 -0.330 - 3TET H41 116 1.017 2.498 -0.484 - 3TET H42 117 0.983 2.307 -0.673 - 3TET H43 118 0.914 2.314 -0.508 - 3TET H44 119 0.951 2.160 -0.587 - 3TET H45 120 1.377 2.275 -0.521 - 3TET H46 121 1.507 2.467 -0.498 - 3TET H47 122 1.043 2.719 -0.653 - 3TET H48 123 0.939 2.954 -0.645 - 3TET H49 124 0.975 3.096 -0.444 - 3TET H50 125 1.196 2.756 -0.272 - 3TET H51 126 1.008 3.104 -0.219 - 3TET H52 127 1.287 3.007 -0.150 - 3TET H53 128 0.929 2.919 -0.074 - 3TET H54 129 1.057 3.003 0.013 - 3TET H55 130 1.087 2.849 -0.075 - 3TET H56 131 1.326 2.851 -0.591 - 3TET H57 132 1.478 3.041 -0.562 - 4TET C67 133 1.254 3.198 -0.223 - 4TET O7 134 1.173 3.279 -0.264 - 4TET C68 135 1.391 3.249 -0.189 - 4TET C69 136 1.496 3.162 -0.168 - 4TET C70 137 1.618 3.217 -0.123 - 4TET C71 138 1.644 3.347 -0.094 - 4TET C72 139 1.771 3.392 -0.050 - 4TET C73 140 1.849 3.502 -0.105 - 4TET C74 141 1.965 3.548 -0.033 - 4TET C75 142 2.014 3.480 0.076 - 4TET O8 143 2.131 3.513 0.142 - 4TET C76 144 2.212 3.607 0.072 - 4TET C77 145 1.948 3.369 0.124 - 4TET C78 146 1.836 3.318 0.053 - 4TET C79 147 1.806 3.578 -0.223 - 4TET C80 148 1.804 3.720 -0.221 - 4TET C81 149 1.764 3.792 -0.324 - 4TET C82 150 1.733 3.730 -0.445 - 4TET C83 151 1.727 3.593 -0.455 - 4TET C84 152 1.763 3.515 -0.345 - 4TET C85 153 1.692 3.526 -0.590 - 4TET N4 154 1.579 3.428 -0.569 - 4TET C86 155 1.815 3.450 -0.647 - 4TET C87 156 1.532 3.432 -0.114 - 4TET C88 157 1.413 3.387 -0.166 - 4TET H58 158 1.486 3.055 -0.186 - 4TET H59 159 1.703 3.152 -0.104 - 4TET H60 160 2.014 3.639 -0.067 - 4TET H61 161 2.293 3.642 0.137 - 4TET H62 162 2.154 3.699 0.066 - 4TET H63 163 2.255 3.571 -0.022 - 4TET H64 164 1.988 3.313 0.209 - 4TET H65 165 1.796 3.223 0.086 - 4TET H66 166 1.837 3.775 -0.132 - 4TET H67 167 1.768 3.901 -0.319 - 4TET H68 168 1.714 3.788 -0.535 - 4TET H69 169 1.770 3.407 -0.359 - 4TET H70 170 1.664 3.610 -0.655 - 4TET H71 171 1.602 3.347 -0.512 - 4TET H72 172 1.779 3.399 -0.736 - 4TET H73 173 1.853 3.377 -0.574 - 4TET H74 174 1.898 3.518 -0.669 - 4TET H75 175 1.547 3.534 -0.082 - 4TET H76 176 1.325 3.452 -0.170 - 5CAP C89 177 0.533 3.340 0.029 - 5CAP O9 178 0.610 3.229 0.072 - 5CAP H77 179 0.526 3.421 0.102 - 5CAP H78 180 0.430 3.308 0.014 - 5CAP H79 181 0.572 3.385 -0.063 - 6CAP C90 182 1.258 3.340 -0.818 - 6CAP C91 183 1.241 3.324 -0.673 - 6CAP C92 184 1.201 3.179 -0.640 - 6CAP C93 185 1.145 3.423 -0.613 - 6CAP O10 186 1.374 3.335 -0.609 - 6CAP C94 187 1.451 3.445 -0.619 - 6CAP O11 188 1.424 3.548 -0.676 - 6CAP H80 189 1.264 3.446 -0.843 - 6CAP H81 190 1.175 3.294 -0.874 - 6CAP H82 191 1.348 3.285 -0.845 - 6CAP H83 192 1.099 3.168 -0.679 - 6CAP H84 193 1.195 3.164 -0.532 - 6CAP H85 194 1.263 3.104 -0.687 - 6CAP H86 195 1.044 3.386 -0.635 - 6CAP H87 196 1.162 3.430 -0.506 - 6CAP H88 197 1.159 3.523 -0.654 - 4.31166 4.31166 4.31166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 101600.0 - 197 - 1TET C1 1 0.908 3.211 0.103 - 1TET O1 2 0.936 3.297 0.022 - 1TET C2 3 0.986 3.202 0.227 - 1TET C3 4 1.098 3.287 0.251 - 1TET C4 5 1.177 3.269 0.362 - 1TET C5 6 1.139 3.176 0.457 - 1TET C6 7 1.218 3.163 0.578 - 1TET C7 8 1.363 3.166 0.574 - 1TET C8 9 1.428 3.163 0.693 - 1TET C9 10 1.361 3.157 0.813 - 1TET O2 11 1.440 3.147 0.925 - 1TET C10 12 1.391 3.214 1.048 - 1TET C11 13 1.226 3.141 0.817 - 1TET C12 14 1.150 3.152 0.698 - 1TET C13 15 1.446 3.157 0.452 - 1TET C14 16 1.564 3.229 0.435 - 1TET C15 17 1.640 3.210 0.317 - 1TET C16 18 1.588 3.122 0.218 - 1TET C17 19 1.472 3.058 0.234 - 1TET C18 20 1.403 3.068 0.355 - 1TET C19 21 1.411 2.976 0.121 - 1TET N1 22 1.506 2.872 0.084 - 1TET C20 23 1.368 3.069 0.011 - 1TET C21 24 1.025 3.096 0.438 - 1TET C22 25 0.947 3.110 0.324 - 1TET H1 26 1.121 3.366 0.180 - 1TET H2 27 1.267 3.330 0.367 - 1TET H3 28 1.536 3.156 0.696 - 1TET H4 29 1.329 3.145 1.106 - 1TET H5 30 1.326 3.300 1.030 - 1TET H6 31 1.479 3.241 1.107 - 1TET H7 32 1.173 3.140 0.911 - 1TET H8 33 1.041 3.152 0.704 - 1TET H9 34 1.605 3.295 0.511 - 1TET H10 35 1.730 3.269 0.302 - 1TET H11 36 1.646 3.102 0.129 - 1TET H12 37 1.309 3.015 0.370 - 1TET H13 38 1.322 2.923 0.156 - 1TET H14 39 1.599 2.905 0.059 - 1TET H15 40 1.454 3.107 -0.044 - 1TET H16 41 1.306 3.149 0.054 - 1TET H17 42 1.307 3.012 -0.060 - 1TET H18 43 1.002 3.023 0.515 - 1TET H19 44 0.862 3.044 0.311 - 2TET C23 45 1.473 2.744 0.055 - 2TET O3 46 1.361 2.712 0.044 - 2TET C24 47 1.585 2.650 0.034 - 2TET C25 48 1.602 2.579 -0.081 - 2TET C26 49 1.710 2.486 -0.095 - 2TET C27 50 1.799 2.457 0.014 - 2TET C28 51 1.903 2.358 -0.005 - 2TET C29 52 2.041 2.392 0.014 - 2TET C30 53 2.136 2.290 -0.008 - 2TET C31 54 2.100 2.161 -0.047 - 2TET O4 55 2.207 2.084 -0.079 - 2TET C32 56 2.180 1.949 -0.121 - 2TET C33 57 1.964 2.131 -0.061 - 2TET C34 58 1.871 2.224 -0.035 - 2TET C35 59 2.091 2.530 0.053 - 2TET C36 60 2.186 2.550 0.157 - 2TET C37 61 2.220 2.683 0.198 - 2TET C38 62 2.167 2.793 0.132 - 2TET C39 63 2.076 2.775 0.030 - 2TET C40 64 2.045 2.643 -0.016 - 2TET C41 65 2.021 2.890 -0.048 - 2TET N2 66 1.919 2.855 -0.150 - 2TET C42 67 2.147 2.940 -0.130 - 2TET C43 68 1.783 2.535 0.131 - 2TET C44 69 1.680 2.634 0.139 - 2TET H20 70 1.530 2.589 -0.163 - 2TET H21 71 1.715 2.436 -0.191 - 2TET H22 72 2.242 2.312 0.002 - 2TET H23 73 2.124 1.946 -0.216 - 2TET H24 74 2.127 1.889 -0.046 - 2TET H25 75 2.272 1.893 -0.143 - 2TET H26 76 1.940 2.026 -0.076 - 2TET H27 77 1.764 2.203 -0.039 - 2TET H28 78 2.226 2.461 0.206 - 2TET H29 79 2.299 2.699 0.270 - 2TET H30 80 2.208 2.889 0.161 - 2TET H31 81 1.986 2.633 -0.106 - 2TET H32 82 1.982 2.970 0.016 - 2TET H33 83 1.960 2.797 -0.223 - 2TET H34 84 2.117 3.022 -0.198 - 2TET H35 85 2.175 2.855 -0.193 - 2TET H36 86 2.229 2.973 -0.066 - 2TET H37 87 1.842 2.511 0.219 - 2TET H38 88 1.668 2.682 0.236 - 3TET C45 89 1.789 2.901 -0.158 - 3TET O5 90 1.742 2.954 -0.056 - 3TET C46 91 1.712 2.869 -0.282 - 3TET C47 92 1.577 2.898 -0.290 - 3TET C48 93 1.507 2.863 -0.405 - 3TET C49 94 1.562 2.787 -0.511 - 3TET C50 95 1.482 2.746 -0.633 - 3TET C51 96 1.540 2.737 -0.759 - 3TET C52 97 1.456 2.689 -0.861 - 3TET C53 98 1.319 2.645 -0.841 - 3TET O6 99 1.245 2.603 -0.948 - 3TET C54 100 1.098 2.599 -0.924 - 3TET C55 101 1.269 2.665 -0.712 - 3TET C56 102 1.343 2.708 -0.609 - 3TET C57 103 1.675 2.786 -0.792 - 3TET C58 104 1.768 2.712 -0.855 - 3TET C59 105 1.899 2.758 -0.883 - 3TET C60 106 1.932 2.892 -0.848 - 3TET C61 107 1.836 2.976 -0.793 - 3TET C62 108 1.711 2.923 -0.759 - 3TET C63 109 1.881 3.118 -0.755 - 3TET N3 110 1.857 3.129 -0.609 - 3TET C64 111 1.792 3.220 -0.831 - 3TET C65 112 1.699 2.755 -0.495 - 3TET C66 113 1.774 2.803 -0.389 - 3TET H39 114 1.519 2.947 -0.213 - 3TET H40 115 1.402 2.893 -0.407 - 3TET H41 116 1.490 2.677 -0.963 - 3TET H42 117 1.090 2.511 -0.859 - 3TET H43 118 1.048 2.583 -1.020 - 3TET H44 119 1.048 2.679 -0.871 - 3TET H45 120 1.172 2.623 -0.691 - 3TET H46 121 1.297 2.713 -0.512 - 3TET H47 122 1.741 2.613 -0.890 - 3TET H48 123 1.971 2.695 -0.934 - 3TET H49 124 2.033 2.930 -0.859 - 3TET H50 125 1.638 2.983 -0.705 - 3TET H51 126 1.986 3.127 -0.784 - 3TET H52 127 1.791 3.061 -0.574 - 3TET H53 128 1.691 3.236 -0.792 - 3TET H54 129 1.778 3.197 -0.938 - 3TET H55 130 1.840 3.318 -0.829 - 3TET H56 131 1.743 2.692 -0.571 - 3TET H57 132 1.882 2.789 -0.390 - 4TET C67 133 1.882 3.244 -0.535 - 4TET O7 134 1.962 3.327 -0.575 - 4TET C68 135 1.803 3.275 -0.416 - 4TET C69 136 1.849 3.373 -0.327 - 4TET C70 137 1.777 3.415 -0.223 - 4TET C71 138 1.643 3.376 -0.209 - 4TET C72 139 1.554 3.422 -0.101 - 4TET C73 140 1.412 3.443 -0.113 - 4TET C74 141 1.344 3.475 0.008 - 4TET C75 142 1.407 3.496 0.130 - 4TET O8 143 1.327 3.528 0.233 - 4TET C76 144 1.387 3.558 0.361 - 4TET C77 145 1.548 3.472 0.139 - 4TET C78 146 1.617 3.437 0.023 - 4TET C79 147 1.330 3.438 -0.243 - 4TET C80 148 1.378 3.479 -0.368 - 4TET C81 149 1.305 3.458 -0.486 - 4TET C82 150 1.181 3.394 -0.475 - 4TET C83 151 1.131 3.354 -0.351 - 4TET C84 152 1.204 3.385 -0.230 - 4TET C85 153 1.003 3.273 -0.333 - 4TET N4 154 0.910 3.361 -0.253 - 4TET C86 155 1.024 3.142 -0.257 - 4TET C87 156 1.599 3.271 -0.292 - 4TET C88 157 1.676 3.223 -0.397 - 4TET H58 158 1.952 3.402 -0.338 - 4TET H59 159 1.825 3.480 -0.149 - 4TET H60 160 1.239 3.500 -0.006 - 4TET H61 161 1.462 3.489 0.401 - 4TET H62 162 1.304 3.561 0.432 - 4TET H63 163 1.425 3.661 0.356 - 4TET H64 164 1.598 3.472 0.234 - 4TET H65 165 1.722 3.415 0.033 - 4TET H66 166 1.484 3.502 -0.374 - 4TET H67 167 1.339 3.476 -0.587 - 4TET H68 168 1.128 3.375 -0.567 - 4TET H69 169 1.164 3.355 -0.135 - 4TET H70 170 0.957 3.255 -0.431 - 4TET H71 171 0.912 3.350 -0.152 - 4TET H72 172 1.057 3.161 -0.155 - 4TET H73 173 1.098 3.084 -0.311 - 4TET H74 174 0.926 3.094 -0.250 - 4TET H75 175 1.500 3.232 -0.271 - 4TET H76 176 1.635 3.141 -0.456 - 5CAP C89 177 0.701 3.171 -0.010 - 5CAP O9 178 0.796 3.136 0.094 - 5CAP H77 179 0.665 3.273 0.009 - 5CAP H78 180 0.615 3.105 0.001 - 5CAP H79 181 0.749 3.154 -0.106 - 6CAP C90 182 0.529 3.579 -0.136 - 6CAP C91 183 0.613 3.561 -0.266 - 6CAP C92 184 0.664 3.698 -0.316 - 6CAP C93 185 0.517 3.485 -0.361 - 6CAP O10 186 0.724 3.482 -0.214 - 6CAP C94 187 0.805 3.428 -0.305 - 6CAP O11 188 0.802 3.450 -0.426 - 6CAP H80 189 0.504 3.480 -0.097 - 6CAP H81 190 0.432 3.625 -0.155 - 6CAP H82 191 0.576 3.643 -0.061 - 6CAP H83 192 0.582 3.770 -0.321 - 6CAP H84 193 0.701 3.681 -0.418 - 6CAP H85 194 0.745 3.741 -0.257 - 6CAP H86 195 0.475 3.398 -0.309 - 6CAP H87 196 0.443 3.557 -0.397 - 6CAP H88 197 0.561 3.445 -0.452 - 4.31964 4.31964 4.31964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 103600.0 - 197 - 1TET C1 1 0.681 3.192 0.255 - 1TET O1 2 0.676 3.290 0.331 - 1TET C2 3 0.755 3.070 0.305 - 1TET C3 4 0.745 2.950 0.234 - 1TET C4 5 0.820 2.840 0.274 - 1TET C5 6 0.901 2.843 0.387 - 1TET C6 7 0.973 2.717 0.432 - 1TET C7 8 1.101 2.711 0.489 - 1TET C8 9 1.155 2.594 0.541 - 1TET C9 10 1.078 2.474 0.534 - 1TET O2 11 1.120 2.343 0.570 - 1TET C10 12 1.259 2.314 0.602 - 1TET C11 13 0.953 2.476 0.474 - 1TET C12 14 0.904 2.595 0.424 - 1TET C13 15 1.186 2.828 0.499 - 1TET C14 16 1.241 2.864 0.624 - 1TET C15 17 1.314 2.980 0.628 - 1TET C16 18 1.335 3.061 0.515 - 1TET C17 19 1.286 3.021 0.390 - 1TET C18 20 1.209 2.904 0.387 - 1TET C19 21 1.292 3.098 0.261 - 1TET N1 22 1.430 3.061 0.214 - 1TET C20 23 1.282 3.246 0.279 - 1TET C21 24 0.908 2.961 0.462 - 1TET C22 25 0.824 3.071 0.427 - 1TET H1 26 0.687 2.939 0.143 - 1TET H2 27 0.825 2.750 0.214 - 1TET H3 28 1.252 2.578 0.589 - 1TET H4 29 1.264 2.206 0.606 - 1TET H5 30 1.283 2.347 0.705 - 1TET H6 31 1.327 2.363 0.533 - 1TET H7 32 0.905 2.378 0.470 - 1TET H8 33 0.802 2.597 0.386 - 1TET H9 34 1.229 2.800 0.711 - 1TET H10 35 1.368 3.010 0.717 - 1TET H11 36 1.389 3.154 0.527 - 1TET H12 37 1.148 2.886 0.300 - 1TET H13 38 1.214 3.054 0.197 - 1TET H14 39 1.502 3.088 0.280 - 1TET H15 40 1.297 3.294 0.183 - 1TET H16 41 1.361 3.282 0.347 - 1TET H17 42 1.183 3.266 0.320 - 1TET H18 43 0.952 2.972 0.561 - 1TET H19 44 0.823 3.159 0.489 - 2TET C23 45 1.461 2.987 0.109 - 2TET O3 46 1.370 2.956 0.034 - 2TET C24 47 1.590 2.939 0.081 - 2TET C25 48 1.607 2.821 0.019 - 2TET C26 49 1.736 2.758 0.008 - 2TET C27 50 1.851 2.822 0.057 - 2TET C28 51 1.985 2.747 0.049 - 2TET C29 52 2.106 2.805 0.004 - 2TET C30 53 2.221 2.722 0.018 - 2TET C31 54 2.224 2.602 0.096 - 2TET O4 55 2.342 2.538 0.107 - 2TET C32 56 2.356 2.418 0.180 - 2TET C33 57 2.104 2.555 0.150 - 2TET C34 58 1.988 2.621 0.114 - 2TET C35 59 2.109 2.935 -0.063 - 2TET C36 60 2.173 3.046 -0.003 - 2TET C37 61 2.164 3.172 -0.062 - 2TET C38 62 2.083 3.183 -0.176 - 2TET C39 63 2.022 3.077 -0.238 - 2TET C40 64 2.039 2.947 -0.181 - 2TET C41 65 1.943 3.103 -0.367 - 2TET N2 66 1.827 3.018 -0.363 - 2TET C42 67 2.014 3.070 -0.495 - 2TET C43 68 1.832 2.951 0.106 - 2TET C44 69 1.704 3.006 0.122 - 2TET H20 70 1.523 2.767 -0.024 - 2TET H21 71 1.750 2.656 -0.028 - 2TET H22 72 2.313 2.760 -0.026 - 2TET H23 73 2.317 2.432 0.281 - 2TET H24 74 2.458 2.377 0.178 - 2TET H25 75 2.287 2.344 0.136 - 2TET H26 76 2.100 2.463 0.207 - 2TET H27 77 1.898 2.575 0.151 - 2TET H28 78 2.233 3.029 0.087 - 2TET H29 79 2.204 3.260 -0.016 - 2TET H30 80 2.084 3.282 -0.221 - 2TET H31 81 1.992 2.857 -0.220 - 2TET H32 82 1.919 3.209 -0.361 - 2TET H33 83 1.842 2.931 -0.312 - 2TET H34 84 2.117 3.105 -0.489 - 2TET H35 85 1.967 3.115 -0.583 - 2TET H36 86 2.018 2.962 -0.514 - 2TET H37 87 1.917 3.005 0.147 - 2TET H38 88 1.689 3.104 0.167 - 3TET C45 89 1.710 3.041 -0.428 - 3TET O5 90 1.689 3.150 -0.475 - 3TET C46 91 1.603 2.938 -0.432 - 3TET C47 92 1.603 2.820 -0.349 - 3TET C48 93 1.504 2.723 -0.361 - 3TET C49 94 1.407 2.737 -0.460 - 3TET C50 95 1.305 2.630 -0.468 - 3TET C51 96 1.169 2.653 -0.473 - 3TET C52 97 1.081 2.548 -0.486 - 3TET C53 98 1.124 2.421 -0.512 - 3TET O6 99 1.026 2.324 -0.522 - 3TET C54 100 1.037 2.251 -0.643 - 3TET C55 101 1.263 2.398 -0.510 - 3TET C56 102 1.355 2.499 -0.491 - 3TET C57 103 1.102 2.783 -0.452 - 3TET C58 104 0.986 2.823 -0.525 - 3TET C59 105 0.918 2.945 -0.501 - 3TET C60 106 0.956 3.023 -0.394 - 3TET C61 107 1.060 2.983 -0.314 - 3TET C62 108 1.135 2.867 -0.345 - 3TET C63 109 1.084 3.065 -0.187 - 3TET N3 110 1.225 3.109 -0.179 - 3TET C64 111 1.052 2.979 -0.066 - 3TET C65 112 1.401 2.858 -0.535 - 3TET C66 113 1.493 2.958 -0.514 - 3TET H39 114 1.675 2.805 -0.270 - 3TET H40 115 1.507 2.638 -0.295 - 3TET H41 116 0.973 2.563 -0.479 - 3TET H42 117 1.136 2.228 -0.683 - 3TET H43 118 0.993 2.307 -0.726 - 3TET H44 119 0.989 2.153 -0.639 - 3TET H45 120 1.301 2.297 -0.518 - 3TET H46 121 1.460 2.475 -0.486 - 3TET H47 122 0.941 2.759 -0.600 - 3TET H48 123 0.834 2.971 -0.565 - 3TET H49 124 0.903 3.113 -0.367 - 3TET H50 125 1.213 2.833 -0.278 - 3TET H51 126 1.025 3.156 -0.188 - 3TET H52 127 1.290 3.051 -0.128 - 3TET H53 128 0.947 2.975 -0.034 - 3TET H54 129 1.111 3.010 0.021 - 3TET H55 130 1.088 2.877 -0.084 - 3TET H56 131 1.322 2.871 -0.610 - 3TET H57 132 1.484 3.044 -0.578 - 4TET C67 133 1.272 3.238 -0.200 - 4TET O7 134 1.189 3.325 -0.232 - 4TET C68 135 1.418 3.275 -0.183 - 4TET C69 136 1.525 3.182 -0.156 - 4TET C70 137 1.656 3.226 -0.136 - 4TET C71 138 1.687 3.360 -0.130 - 4TET C72 139 1.821 3.412 -0.110 - 4TET C73 140 1.881 3.515 -0.185 - 4TET C74 141 2.010 3.559 -0.152 - 4TET C75 142 2.071 3.516 -0.031 - 4TET O8 143 2.195 3.550 0.012 - 4TET C76 144 2.280 3.613 -0.089 - 4TET C77 145 2.003 3.436 0.053 - 4TET C78 146 1.883 3.375 0.012 - 4TET C79 147 1.829 3.570 -0.309 - 4TET C80 148 1.826 3.711 -0.325 - 4TET C81 149 1.774 3.764 -0.442 - 4TET C82 150 1.724 3.691 -0.547 - 4TET C83 151 1.741 3.548 -0.535 - 4TET C84 152 1.786 3.489 -0.414 - 4TET C85 153 1.704 3.463 -0.658 - 4TET N4 154 1.593 3.374 -0.629 - 4TET C86 155 1.825 3.385 -0.711 - 4TET C87 156 1.582 3.447 -0.158 - 4TET C88 157 1.454 3.408 -0.180 - 4TET H58 158 1.500 3.076 -0.166 - 4TET H59 159 1.731 3.149 -0.130 - 4TET H60 160 2.057 3.628 -0.220 - 4TET H61 161 2.241 3.714 -0.099 - 4TET H62 162 2.277 3.563 -0.187 - 4TET H63 163 2.383 3.620 -0.054 - 4TET H64 164 2.053 3.404 0.145 - 4TET H65 165 1.828 3.309 0.078 - 4TET H66 166 1.872 3.774 -0.249 - 4TET H67 167 1.760 3.870 -0.463 - 4TET H68 168 1.687 3.743 -0.635 - 4TET H69 169 1.779 3.382 -0.398 - 4TET H70 170 1.676 3.530 -0.740 - 4TET H71 171 1.607 3.286 -0.579 - 4TET H72 172 1.894 3.345 -0.634 - 4TET H73 173 1.891 3.445 -0.776 - 4TET H74 174 1.792 3.301 -0.772 - 4TET H75 175 1.602 3.553 -0.147 - 4TET H76 176 1.378 3.484 -0.200 - 5CAP C89 177 0.501 3.280 0.126 - 5CAP O9 178 0.618 3.187 0.136 - 5CAP H77 179 0.424 3.259 0.201 - 5CAP H78 180 0.466 3.285 0.024 - 5CAP H79 181 0.533 3.380 0.157 - 6CAP C90 182 1.176 3.328 -0.783 - 6CAP C91 183 1.241 3.320 -0.639 - 6CAP C92 184 1.172 3.198 -0.577 - 6CAP C93 185 1.202 3.447 -0.556 - 6CAP O10 186 1.383 3.292 -0.637 - 6CAP C94 187 1.466 3.396 -0.666 - 6CAP O11 188 1.437 3.497 -0.729 - 6CAP H80 189 1.201 3.236 -0.837 - 6CAP H81 190 1.213 3.417 -0.835 - 6CAP H82 191 1.067 3.329 -0.776 - 6CAP H83 192 1.063 3.196 -0.584 - 6CAP H84 193 1.194 3.193 -0.471 - 6CAP H85 194 1.210 3.107 -0.626 - 6CAP H86 195 1.093 3.456 -0.544 - 6CAP H87 196 1.246 3.443 -0.457 - 6CAP H88 197 1.235 3.540 -0.604 - 4.33640 4.33640 4.33640 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106800.0 - 197 - 1TET C1 1 1.751 3.716 1.043 - 1TET O1 2 1.698 3.821 1.011 - 1TET C2 3 1.684 3.601 0.976 - 1TET C3 4 1.585 3.623 0.879 - 1TET C4 5 1.513 3.513 0.826 - 1TET C5 6 1.534 3.379 0.867 - 1TET C6 7 1.452 3.266 0.825 - 1TET C7 8 1.503 3.137 0.787 - 1TET C8 9 1.422 3.031 0.763 - 1TET C9 10 1.282 3.047 0.771 - 1TET O2 11 1.186 2.957 0.743 - 1TET C10 12 1.222 2.821 0.773 - 1TET C11 13 1.232 3.174 0.810 - 1TET C12 14 1.311 3.285 0.830 - 1TET C13 15 1.647 3.101 0.782 - 1TET C14 16 1.730 3.192 0.717 - 1TET C15 17 1.863 3.163 0.697 - 1TET C16 18 1.918 3.050 0.757 - 1TET C17 19 1.839 2.960 0.820 - 1TET C18 20 1.695 2.986 0.823 - 1TET C19 21 1.903 2.825 0.853 - 1TET N1 22 1.886 2.750 0.729 - 1TET C20 23 1.847 2.754 0.970 - 1TET C21 24 1.638 3.365 0.961 - 1TET C22 25 1.714 3.471 1.014 - 1TET H1 26 1.563 3.721 0.837 - 1TET H2 27 1.432 3.535 0.755 - 1TET H3 28 1.457 2.935 0.725 - 1TET H4 29 1.256 2.821 0.877 - 1TET H5 30 1.296 2.782 0.702 - 1TET H6 31 1.127 2.769 0.770 - 1TET H7 32 1.124 3.185 0.822 - 1TET H8 33 1.272 3.382 0.861 - 1TET H9 34 1.678 3.283 0.688 - 1TET H10 35 1.929 3.229 0.642 - 1TET H11 36 2.025 3.030 0.755 - 1TET H12 37 1.631 2.912 0.870 - 1TET H13 38 2.010 2.842 0.870 - 1TET H14 39 1.802 2.769 0.676 - 1TET H15 40 1.739 2.745 0.962 - 1TET H16 41 1.866 2.812 1.062 - 1TET H17 42 1.892 2.655 0.982 - 1TET H18 43 1.665 3.265 0.991 - 1TET H19 44 1.791 3.450 1.087 - 2TET C23 45 1.965 2.643 0.682 - 2TET O3 46 2.067 2.618 0.744 - 2TET C24 47 1.934 2.569 0.556 - 2TET C25 48 2.024 2.477 0.508 - 2TET C26 49 2.003 2.402 0.390 - 2TET C27 50 1.887 2.428 0.321 - 2TET C28 51 1.863 2.356 0.195 - 2TET C29 52 1.825 2.416 0.073 - 2TET C30 53 1.812 2.334 -0.043 - 2TET C31 54 1.840 2.195 -0.046 - 2TET O4 55 1.831 2.136 -0.172 - 2TET C32 56 1.910 2.015 -0.196 - 2TET C33 57 1.880 2.139 0.071 - 2TET C34 58 1.888 2.217 0.185 - 2TET C35 59 1.806 2.561 0.048 - 2TET C36 60 1.909 2.649 0.072 - 2TET C37 61 1.896 2.782 0.049 - 2TET C38 62 1.782 2.839 0.001 - 2TET C39 63 1.676 2.750 -0.025 - 2TET C40 64 1.688 2.614 0.005 - 2TET C41 65 1.547 2.811 -0.071 - 2TET N2 66 1.571 2.874 -0.202 - 2TET C42 67 1.494 2.911 0.033 - 2TET C43 68 1.794 2.528 0.362 - 2TET C44 69 1.822 2.603 0.478 - 2TET H20 70 2.114 2.467 0.570 - 2TET H21 71 2.073 2.328 0.353 - 2TET H22 72 1.797 2.386 -0.137 - 2TET H23 73 2.004 2.027 -0.142 - 2TET H24 74 1.924 2.004 -0.304 - 2TET H25 75 1.854 1.927 -0.163 - 2TET H26 76 1.899 2.032 0.066 - 2TET H27 77 1.913 2.168 0.280 - 2TET H28 78 1.997 2.604 0.116 - 2TET H29 79 1.974 2.849 0.083 - 2TET H30 80 1.770 2.946 -0.018 - 2TET H31 81 1.608 2.543 -0.016 - 2TET H32 82 1.472 2.730 -0.074 - 2TET H33 83 1.654 2.933 -0.212 - 2TET H34 84 1.569 2.990 0.041 - 2TET H35 85 1.480 2.868 0.133 - 2TET H36 86 1.397 2.951 -0.002 - 2TET H37 87 1.698 2.550 0.317 - 2TET H38 88 1.762 2.688 0.509 - 3TET C45 89 1.490 2.861 -0.317 - 3TET O5 90 1.398 2.777 -0.306 - 3TET C46 91 1.525 2.918 -0.450 - 3TET C47 92 1.634 3.005 -0.464 - 3TET C48 93 1.677 3.053 -0.587 - 3TET C49 94 1.614 3.011 -0.703 - 3TET C50 95 1.661 3.055 -0.836 - 3TET C51 96 1.704 3.186 -0.862 - 3TET C52 97 1.758 3.217 -0.988 - 3TET C53 98 1.770 3.117 -1.089 - 3TET O6 99 1.827 3.133 -1.204 - 3TET C54 100 1.930 3.230 -1.217 - 3TET C55 101 1.713 2.984 -1.068 - 3TET C56 102 1.653 2.962 -0.946 - 3TET C57 103 1.712 3.290 -0.762 - 3TET C58 104 1.829 3.365 -0.730 - 3TET C59 105 1.827 3.478 -0.649 - 3TET C60 106 1.702 3.507 -0.593 - 3TET C61 107 1.583 3.442 -0.619 - 3TET C62 108 1.592 3.326 -0.697 - 3TET C63 109 1.452 3.486 -0.567 - 3TET N3 110 1.352 3.379 -0.551 - 3TET C64 111 1.407 3.591 -0.670 - 3TET C65 112 1.505 2.924 -0.691 - 3TET C66 113 1.460 2.879 -0.565 - 3TET H39 114 1.695 3.031 -0.379 - 3TET H40 115 1.763 3.121 -0.594 - 3TET H41 116 1.782 3.319 -1.017 - 3TET H42 117 1.993 3.236 -1.127 - 3TET H43 118 1.876 3.325 -1.221 - 3TET H44 119 1.986 3.212 -1.310 - 3TET H45 120 1.724 2.911 -1.146 - 3TET H46 121 1.633 2.860 -0.919 - 3TET H47 122 1.920 3.344 -0.783 - 3TET H48 123 1.911 3.538 -0.616 - 3TET H49 124 1.704 3.590 -0.524 - 3TET H50 125 1.503 3.267 -0.713 - 3TET H51 126 1.471 3.537 -0.472 - 3TET H52 127 1.270 3.382 -0.611 - 3TET H53 128 1.490 3.653 -0.707 - 3TET H54 129 1.331 3.655 -0.625 - 3TET H55 130 1.362 3.539 -0.756 - 3TET H56 131 1.446 2.899 -0.779 - 3TET H57 132 1.376 2.813 -0.549 - 4TET C67 133 1.351 3.284 -0.449 - 4TET O7 134 1.422 3.302 -0.349 - 4TET C68 135 1.270 3.168 -0.463 - 4TET C69 136 1.211 3.099 -0.356 - 4TET C70 137 1.133 2.986 -0.372 - 4TET C71 138 1.114 2.931 -0.500 - 4TET C72 139 1.042 2.808 -0.516 - 4TET C73 140 0.944 2.782 -0.620 - 4TET C74 141 0.892 2.655 -0.635 - 4TET C75 142 0.936 2.547 -0.555 - 4TET O8 143 0.880 2.430 -0.590 - 4TET C76 144 0.923 2.314 -0.511 - 4TET C77 145 1.033 2.575 -0.449 - 4TET C78 146 1.086 2.702 -0.433 - 4TET C79 147 0.881 2.889 -0.695 - 4TET C80 148 0.855 2.876 -0.834 - 4TET C81 149 0.783 2.966 -0.907 - 4TET C82 150 0.760 3.092 -0.849 - 4TET C83 151 0.790 3.118 -0.713 - 4TET C84 152 0.848 3.012 -0.634 - 4TET C85 153 0.773 3.255 -0.650 - 4TET N4 154 0.909 3.307 -0.621 - 4TET C86 155 0.705 3.246 -0.512 - 4TET C87 156 1.171 3.002 -0.613 - 4TET C88 157 1.248 3.116 -0.597 - 4TET H58 158 1.212 3.151 -0.261 - 4TET H59 159 1.095 2.938 -0.282 - 4TET H60 160 0.806 2.643 -0.700 - 4TET H61 161 0.878 2.225 -0.554 - 4TET H62 162 0.889 2.321 -0.407 - 4TET H63 163 1.032 2.305 -0.506 - 4TET H64 164 1.074 2.494 -0.388 - 4TET H65 165 1.159 2.728 -0.357 - 4TET H66 166 0.878 2.777 -0.873 - 4TET H67 167 0.753 2.948 -1.009 - 4TET H68 168 0.705 3.172 -0.898 - 4TET H69 169 0.876 3.029 -0.530 - 4TET H70 170 0.710 3.315 -0.716 - 4TET H71 171 0.976 3.259 -0.560 - 4TET H72 172 0.743 3.173 -0.440 - 4TET H73 173 0.599 3.228 -0.536 - 4TET H74 174 0.714 3.341 -0.459 - 4TET H75 175 1.154 2.966 -0.714 - 4TET H76 176 1.289 3.161 -0.687 - 5CAP C89 177 1.920 3.823 1.164 - 5CAP O9 178 1.856 3.699 1.125 - 5CAP H77 179 1.989 3.797 1.246 - 5CAP H78 180 1.846 3.894 1.200 - 5CAP H79 181 1.977 3.865 1.082 - 6CAP C90 182 1.023 3.701 -0.764 - 6CAP C91 183 0.957 3.593 -0.854 - 6CAP C92 184 1.057 3.537 -0.956 - 6CAP C93 185 0.852 3.670 -0.934 - 6CAP O10 186 0.896 3.484 -0.777 - 6CAP C94 187 0.970 3.403 -0.697 - 6CAP O11 188 1.093 3.403 -0.690 - 6CAP H80 189 1.058 3.790 -0.818 - 6CAP H81 190 1.101 3.655 -0.702 - 6CAP H82 191 0.951 3.743 -0.694 - 6CAP H83 192 1.144 3.491 -0.910 - 6CAP H84 193 1.102 3.614 -1.019 - 6CAP H85 194 1.012 3.455 -1.013 - 6CAP H86 195 0.816 3.605 -1.015 - 6CAP H87 196 0.764 3.701 -0.878 - 6CAP H88 197 0.894 3.761 -0.978 - 4.32477 4.32477 4.32477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 107200.0 - 197 - 1TET C1 1 2.686 2.847 0.404 - 1TET O1 2 2.737 2.918 0.310 - 1TET C2 3 2.545 2.882 0.434 - 1TET C3 4 2.477 2.988 0.370 - 1TET C4 5 2.350 3.017 0.400 - 1TET C5 6 2.278 2.942 0.495 - 1TET C6 7 2.141 2.980 0.533 - 1TET C7 8 2.023 2.889 0.518 - 1TET C8 9 1.897 2.934 0.544 - 1TET C9 10 1.883 3.072 0.574 - 1TET O2 11 1.756 3.116 0.600 - 1TET C10 12 1.726 3.255 0.568 - 1TET C11 13 1.993 3.158 0.601 - 1TET C12 14 2.122 3.109 0.572 - 1TET C13 15 2.041 2.746 0.481 - 1TET C14 16 2.116 2.706 0.368 - 1TET C15 17 2.127 2.566 0.337 - 1TET C16 18 2.065 2.475 0.419 - 1TET C17 19 1.994 2.504 0.530 - 1TET C18 20 1.986 2.643 0.562 - 1TET C19 21 1.920 2.396 0.601 - 1TET N1 22 1.779 2.422 0.578 - 1TET C20 23 1.944 2.403 0.752 - 1TET C21 24 2.347 2.837 0.562 - 1TET C22 25 2.479 2.806 0.533 - 1TET H1 26 2.523 3.045 0.290 - 1TET H2 27 2.308 3.103 0.350 - 1TET H3 28 1.809 2.873 0.534 - 1TET H4 29 1.741 3.269 0.461 - 1TET H5 30 1.796 3.319 0.623 - 1TET H6 31 1.620 3.277 0.587 - 1TET H7 32 1.983 3.264 0.625 - 1TET H8 33 2.211 3.171 0.579 - 1TET H9 34 2.156 2.777 0.296 - 1TET H10 35 2.173 2.540 0.243 - 1TET H11 36 2.066 2.373 0.384 - 1TET H12 37 1.914 2.674 0.638 - 1TET H13 38 1.956 2.299 0.568 - 1TET H14 39 1.752 2.506 0.525 - 1TET H15 40 1.869 2.338 0.798 - 1TET H16 41 1.931 2.503 0.797 - 1TET H17 42 2.042 2.367 0.785 - 1TET H18 43 2.291 2.783 0.637 - 1TET H19 44 2.522 2.724 0.587 - 2TET C23 45 1.675 2.332 0.592 - 2TET O3 46 1.696 2.219 0.633 - 2TET C24 47 1.538 2.375 0.567 - 2TET C25 48 1.433 2.277 0.576 - 2TET C26 49 1.301 2.314 0.550 - 2TET C27 50 1.266 2.443 0.515 - 2TET C28 51 1.129 2.485 0.481 - 2TET C29 52 1.104 2.566 0.367 - 2TET C30 53 0.970 2.597 0.342 - 2TET C31 54 0.861 2.550 0.418 - 2TET O4 55 0.734 2.584 0.393 - 2TET C32 56 0.702 2.662 0.276 - 2TET C33 57 0.897 2.481 0.536 - 2TET C34 58 1.022 2.433 0.556 - 2TET C35 59 1.209 2.612 0.266 - 2TET C36 60 1.310 2.525 0.213 - 2TET C37 61 1.398 2.577 0.117 - 2TET C38 62 1.396 2.707 0.070 - 2TET C39 63 1.292 2.786 0.119 - 2TET C40 64 1.198 2.742 0.208 - 2TET C41 65 1.278 2.923 0.066 - 2TET N2 66 1.288 2.925 -0.076 - 2TET C42 67 1.386 3.024 0.120 - 2TET C43 68 1.370 2.544 0.517 - 2TET C44 69 1.505 2.509 0.543 - 2TET H20 70 1.453 2.172 0.590 - 2TET H21 71 1.228 2.234 0.560 - 2TET H22 72 0.956 2.653 0.250 - 2TET H23 73 0.747 2.618 0.186 - 2TET H24 74 0.719 2.770 0.288 - 2TET H25 75 0.594 2.664 0.265 - 2TET H26 76 0.818 2.453 0.604 - 2TET H27 77 1.053 2.373 0.640 - 2TET H28 78 1.315 2.420 0.238 - 2TET H29 79 1.480 2.520 0.076 - 2TET H30 80 1.470 2.746 -0.000 - 2TET H31 81 1.118 2.809 0.239 - 2TET H32 82 1.178 2.958 0.093 - 2TET H33 83 1.341 2.851 -0.122 - 2TET H34 84 1.357 3.124 0.087 - 2TET H35 85 1.483 3.006 0.072 - 2TET H36 86 1.385 3.024 0.229 - 2TET H37 87 1.345 2.647 0.497 - 2TET H38 88 1.574 2.592 0.535 - 3TET C45 89 1.204 3.002 -0.157 - 3TET O5 90 1.117 3.073 -0.109 - 3TET C46 91 1.204 2.969 -0.306 - 3TET C47 92 1.279 2.863 -0.365 - 3TET C48 93 1.258 2.826 -0.502 - 3TET C49 94 1.164 2.898 -0.587 - 3TET C50 95 1.141 2.864 -0.726 - 3TET C51 96 1.245 2.825 -0.817 - 3TET C52 97 1.209 2.777 -0.946 - 3TET C53 98 1.075 2.766 -0.986 - 3TET O6 99 1.055 2.706 -1.106 - 3TET C54 100 0.931 2.712 -1.178 - 3TET C55 101 0.975 2.808 -0.904 - 3TET C56 102 1.007 2.861 -0.779 - 3TET C57 103 1.392 2.835 -0.786 - 3TET C58 104 1.484 2.733 -0.813 - 3TET C59 105 1.619 2.748 -0.777 - 3TET C60 106 1.662 2.869 -0.720 - 3TET C61 107 1.578 2.978 -0.708 - 3TET C62 108 1.442 2.958 -0.742 - 3TET C63 109 1.633 3.106 -0.654 - 3TET N3 110 1.527 3.194 -0.599 - 3TET C64 111 1.694 3.193 -0.763 - 3TET C65 112 1.098 3.003 -0.526 - 3TET C66 113 1.119 3.041 -0.388 - 3TET H39 114 1.348 2.804 -0.306 - 3TET H40 115 1.319 2.742 -0.537 - 3TET H41 116 1.283 2.735 -1.015 - 3TET H42 117 0.850 2.660 -1.125 - 3TET H43 118 0.950 2.651 -1.266 - 3TET H44 119 0.912 2.814 -1.215 - 3TET H45 120 0.873 2.809 -0.940 - 3TET H46 121 0.922 2.889 -0.718 - 3TET H47 122 1.459 2.634 -0.850 - 3TET H48 123 1.689 2.665 -0.786 - 3TET H49 124 1.766 2.866 -0.690 - 3TET H50 125 1.382 3.047 -0.728 - 3TET H51 126 1.705 3.085 -0.574 - 3TET H52 127 1.496 3.274 -0.655 - 3TET H53 128 1.764 3.138 -0.826 - 3TET H54 129 1.744 3.280 -0.720 - 3TET H55 130 1.617 3.227 -0.833 - 3TET H56 131 1.035 3.070 -0.583 - 3TET H57 132 1.063 3.125 -0.348 - 4TET C67 133 1.475 3.170 -0.472 - 4TET O7 134 1.525 3.087 -0.399 - 4TET C68 135 1.376 3.261 -0.422 - 4TET C69 136 1.358 3.277 -0.288 - 4TET C70 137 1.261 3.364 -0.244 - 4TET C71 138 1.176 3.421 -0.334 - 4TET C72 139 1.059 3.505 -0.291 - 4TET C73 140 1.022 3.635 -0.336 - 4TET C74 141 0.916 3.706 -0.265 - 4TET C75 142 0.840 3.650 -0.167 - 4TET O8 143 0.745 3.732 -0.113 - 4TET C76 144 0.682 3.701 0.009 - 4TET C77 145 0.867 3.516 -0.126 - 4TET C78 146 0.980 3.451 -0.186 - 4TET C79 147 1.095 3.696 -0.442 - 4TET C80 148 1.016 3.758 -0.543 - 4TET C81 149 1.084 3.824 -0.649 - 4TET C82 150 1.225 3.827 -0.649 - 4TET C83 151 1.299 3.760 -0.551 - 4TET C84 152 1.234 3.700 -0.445 - 4TET C85 153 1.448 3.738 -0.562 - 4TET N4 154 1.488 3.604 -0.609 - 4TET C86 155 1.513 3.765 -0.430 - 4TET C87 156 1.193 3.407 -0.475 - 4TET C88 157 1.293 3.323 -0.518 - 4TET H58 158 1.410 3.220 -0.211 - 4TET H59 159 1.253 3.373 -0.136 - 4TET H60 160 0.884 3.802 -0.301 - 4TET H61 161 0.617 3.782 0.045 - 4TET H62 162 0.759 3.672 0.081 - 4TET H63 163 0.616 3.615 -0.008 - 4TET H64 164 0.805 3.468 -0.051 - 4TET H65 165 1.006 3.357 -0.140 - 4TET H66 166 0.910 3.779 -0.538 - 4TET H67 167 1.030 3.871 -0.731 - 4TET H68 168 1.270 3.878 -0.734 - 4TET H69 169 1.283 3.659 -0.358 - 4TET H70 170 1.486 3.812 -0.634 - 4TET H71 171 1.484 3.536 -0.533 - 4TET H72 172 1.619 3.792 -0.441 - 4TET H73 173 1.509 3.680 -0.361 - 4TET H74 174 1.466 3.851 -0.384 - 4TET H75 175 1.144 3.465 -0.553 - 4TET H76 176 1.312 3.313 -0.624 - 5CAP C89 177 2.879 2.723 0.422 - 5CAP O9 178 2.742 2.739 0.459 - 5CAP H77 179 2.936 2.659 0.490 - 5CAP H78 180 2.936 2.815 0.414 - 5CAP H79 181 2.894 2.671 0.326 - 6CAP C90 182 1.447 3.526 -1.048 - 6CAP C91 183 1.359 3.613 -0.958 - 6CAP C92 184 1.229 3.549 -0.921 - 6CAP C93 185 1.342 3.745 -1.028 - 6CAP O10 186 1.427 3.652 -0.836 - 6CAP C94 187 1.451 3.563 -0.734 - 6CAP O11 188 1.461 3.446 -0.744 - 6CAP H80 189 1.412 3.525 -1.151 - 6CAP H81 190 1.452 3.423 -1.011 - 6CAP H82 191 1.546 3.570 -1.051 - 6CAP H83 192 1.239 3.441 -0.903 - 6CAP H84 193 1.156 3.559 -1.002 - 6CAP H85 194 1.190 3.584 -0.825 - 6CAP H86 195 1.271 3.802 -0.969 - 6CAP H87 196 1.436 3.799 -1.048 - 6CAP H88 197 1.300 3.733 -1.129 - 4.33552 4.33552 4.33552 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 107800.0 - 197 - 1TET C1 1 1.607 3.821 0.783 - 1TET O1 2 1.555 3.906 0.714 - 1TET C2 3 1.556 3.685 0.768 - 1TET C3 4 1.440 3.655 0.689 - 1TET C4 5 1.374 3.529 0.700 - 1TET C5 6 1.431 3.427 0.773 - 1TET C6 7 1.365 3.300 0.781 - 1TET C7 8 1.425 3.181 0.725 - 1TET C8 9 1.356 3.059 0.739 - 1TET C9 10 1.229 3.064 0.800 - 1TET O2 11 1.164 2.947 0.826 - 1TET C10 12 1.025 2.933 0.798 - 1TET C11 13 1.174 3.182 0.856 - 1TET C12 14 1.241 3.301 0.839 - 1TET C13 15 1.568 3.176 0.663 - 1TET C14 16 1.614 3.264 0.565 - 1TET C15 17 1.751 3.270 0.530 - 1TET C16 18 1.838 3.179 0.585 - 1TET C17 19 1.796 3.087 0.684 - 1TET C18 20 1.658 3.082 0.713 - 1TET C19 21 1.906 2.997 0.747 - 1TET N1 22 1.936 2.879 0.661 - 1TET C20 23 1.869 2.952 0.890 - 1TET C21 24 1.551 3.449 0.844 - 1TET C22 25 1.616 3.573 0.840 - 1TET H1 26 1.395 3.731 0.625 - 1TET H2 27 1.279 3.518 0.650 - 1TET H3 28 1.405 2.966 0.711 - 1TET H4 29 0.993 2.843 0.851 - 1TET H5 30 1.011 2.930 0.690 - 1TET H6 31 0.963 3.015 0.836 - 1TET H7 32 1.080 3.174 0.910 - 1TET H8 33 1.200 3.393 0.879 - 1TET H9 34 1.533 3.325 0.526 - 1TET H10 35 1.790 3.344 0.461 - 1TET H11 36 1.943 3.185 0.559 - 1TET H12 37 1.620 3.005 0.779 - 1TET H13 38 1.997 3.057 0.762 - 1TET H14 39 1.855 2.823 0.633 - 1TET H15 40 1.956 2.907 0.939 - 1TET H16 41 1.784 2.883 0.894 - 1TET H17 42 1.849 3.046 0.944 - 1TET H18 43 1.594 3.367 0.901 - 1TET H19 44 1.705 3.587 0.900 - 2TET C23 45 2.054 2.842 0.616 - 2TET O3 46 2.150 2.886 0.670 - 2TET C24 47 2.071 2.738 0.511 - 2TET C25 48 2.195 2.686 0.466 - 2TET C26 49 2.203 2.612 0.346 - 2TET C27 50 2.081 2.568 0.283 - 2TET C28 51 2.094 2.475 0.172 - 2TET C29 52 2.016 2.486 0.053 - 2TET C30 53 2.030 2.389 -0.048 - 2TET C31 54 2.121 2.282 -0.038 - 2TET O4 55 2.132 2.186 -0.133 - 2TET C32 56 1.998 2.122 -0.157 - 2TET C33 57 2.201 2.272 0.077 - 2TET C34 58 2.186 2.368 0.178 - 2TET C35 59 1.932 2.606 0.021 - 2TET C36 60 1.984 2.737 0.033 - 2TET C37 61 1.912 2.844 -0.008 - 2TET C38 62 1.789 2.828 -0.076 - 2TET C39 63 1.735 2.695 -0.087 - 2TET C40 64 1.808 2.586 -0.041 - 2TET C41 65 1.607 2.669 -0.162 - 2TET N2 66 1.599 2.744 -0.286 - 2TET C42 67 1.482 2.711 -0.080 - 2TET C43 68 1.958 2.608 0.335 - 2TET C44 69 1.953 2.692 0.447 - 2TET H20 70 2.289 2.727 0.502 - 2TET H21 71 2.297 2.596 0.295 - 2TET H22 72 1.970 2.385 -0.138 - 2TET H23 73 1.946 2.170 -0.240 - 2TET H24 74 1.932 2.125 -0.070 - 2TET H25 75 2.016 2.016 -0.174 - 2TET H26 76 2.280 2.198 0.084 - 2TET H27 77 2.251 2.362 0.264 - 2TET H28 78 2.084 2.742 0.074 - 2TET H29 79 1.959 2.942 0.001 - 2TET H30 80 1.735 2.912 -0.117 - 2TET H31 81 1.761 2.488 -0.045 - 2TET H32 82 1.600 2.563 -0.185 - 2TET H33 83 1.638 2.839 -0.287 - 2TET H34 84 1.468 2.645 0.005 - 2TET H35 85 1.396 2.698 -0.148 - 2TET H36 86 1.485 2.818 -0.055 - 2TET H37 87 1.870 2.574 0.284 - 2TET H38 88 1.863 2.732 0.492 - 3TET C45 89 1.552 2.699 -0.411 - 3TET O5 90 1.502 2.593 -0.423 - 3TET C46 91 1.578 2.784 -0.532 - 3TET C47 92 1.679 2.886 -0.539 - 3TET C48 93 1.688 2.977 -0.640 - 3TET C49 94 1.607 2.967 -0.748 - 3TET C50 95 1.634 3.052 -0.864 - 3TET C51 96 1.662 3.193 -0.861 - 3TET C52 97 1.676 3.268 -0.984 - 3TET C53 98 1.677 3.206 -1.108 - 3TET O6 99 1.698 3.276 -1.222 - 3TET C54 100 1.751 3.208 -1.344 - 3TET C55 101 1.651 3.070 -1.111 - 3TET C56 102 1.630 2.996 -0.995 - 3TET C57 103 1.675 3.286 -0.741 - 3TET C58 104 1.785 3.372 -0.732 - 3TET C59 105 1.805 3.459 -0.631 - 3TET C60 106 1.707 3.459 -0.528 - 3TET C61 107 1.599 3.369 -0.523 - 3TET C62 108 1.581 3.292 -0.642 - 3TET C63 109 1.491 3.373 -0.416 - 3TET N3 110 1.404 3.256 -0.425 - 3TET C64 111 1.410 3.498 -0.433 - 3TET C65 112 1.506 2.868 -0.751 - 3TET C66 113 1.495 2.775 -0.650 - 3TET H39 114 1.748 2.888 -0.455 - 3TET H40 115 1.768 3.051 -0.635 - 3TET H41 116 1.694 3.375 -0.983 - 3TET H42 117 1.841 3.150 -1.321 - 3TET H43 118 1.783 3.293 -1.407 - 3TET H44 119 1.670 3.156 -1.397 - 3TET H45 120 1.652 3.020 -1.207 - 3TET H46 121 1.615 2.889 -1.010 - 3TET H47 122 1.870 3.366 -0.799 - 3TET H48 123 1.885 3.533 -0.624 - 3TET H49 124 1.717 3.531 -0.449 - 3TET H50 125 1.486 3.246 -0.667 - 3TET H51 126 1.538 3.377 -0.318 - 3TET H52 127 1.322 3.269 -0.486 - 3TET H53 128 1.462 3.590 -0.407 - 3TET H54 129 1.324 3.499 -0.367 - 3TET H55 130 1.369 3.512 -0.533 - 3TET H56 131 1.448 2.859 -0.842 - 3TET H57 132 1.422 2.695 -0.658 - 4TET C67 133 1.431 3.130 -0.372 - 4TET O7 134 1.531 3.112 -0.303 - 4TET C68 135 1.333 3.025 -0.402 - 4TET C69 136 1.321 2.916 -0.320 - 4TET C70 137 1.242 2.807 -0.352 - 4TET C71 138 1.150 2.812 -0.461 - 4TET C72 139 1.057 2.699 -0.488 - 4TET C73 140 0.925 2.714 -0.532 - 4TET C74 141 0.850 2.595 -0.549 - 4TET C75 142 0.913 2.470 -0.535 - 4TET O8 143 0.855 2.349 -0.570 - 4TET C76 144 0.746 2.344 -0.662 - 4TET C77 145 1.044 2.459 -0.499 - 4TET C78 146 1.118 2.572 -0.476 - 4TET C79 147 0.856 2.843 -0.560 - 4TET C80 148 0.793 2.868 -0.680 - 4TET C81 149 0.744 2.989 -0.711 - 4TET C82 150 0.750 3.094 -0.617 - 4TET C83 151 0.805 3.073 -0.494 - 4TET C84 152 0.864 2.945 -0.470 - 4TET C85 153 0.816 3.188 -0.392 - 4TET N4 154 0.956 3.227 -0.394 - 4TET C86 155 0.768 3.134 -0.263 - 4TET C87 156 1.159 2.923 -0.541 - 4TET C88 157 1.251 3.026 -0.517 - 4TET H58 158 1.377 2.915 -0.226 - 4TET H59 159 1.229 2.735 -0.273 - 4TET H60 160 0.746 2.595 -0.577 - 4TET H61 161 0.736 2.240 -0.695 - 4TET H62 162 0.772 2.407 -0.748 - 4TET H63 163 0.651 2.367 -0.615 - 4TET H64 164 1.091 2.362 -0.502 - 4TET H65 165 1.224 2.568 -0.448 - 4TET H66 166 0.791 2.790 -0.755 - 4TET H67 167 0.704 3.006 -0.810 - 4TET H68 168 0.706 3.190 -0.640 - 4TET H69 169 0.922 2.922 -0.381 - 4TET H70 170 0.752 3.274 -0.415 - 4TET H71 171 1.018 3.145 -0.389 - 4TET H72 172 0.674 3.082 -0.280 - 4TET H73 173 0.743 3.210 -0.188 - 4TET H74 174 0.841 3.073 -0.212 - 4TET H75 175 1.094 2.929 -0.627 - 4TET H76 176 1.250 3.101 -0.595 - 5CAP C89 177 1.738 3.979 0.899 - 5CAP O9 178 1.706 3.843 0.869 - 5CAP H77 179 1.760 4.032 0.807 - 5CAP H78 180 1.817 3.998 0.973 - 5CAP H79 181 1.647 4.028 0.937 - 6CAP C90 182 1.040 3.607 -0.585 - 6CAP C91 183 0.954 3.495 -0.649 - 6CAP C92 184 1.030 3.423 -0.764 - 6CAP C93 185 0.827 3.553 -0.708 - 6CAP O10 186 0.916 3.399 -0.543 - 6CAP C94 187 1.003 3.318 -0.486 - 6CAP O11 188 1.125 3.313 -0.508 - 6CAP H80 189 1.091 3.652 -0.672 - 6CAP H81 190 1.118 3.565 -0.520 - 6CAP H82 191 0.987 3.687 -0.532 - 6CAP H83 192 1.010 3.472 -0.860 - 6CAP H84 193 0.993 3.321 -0.774 - 6CAP H85 194 1.136 3.436 -0.743 - 6CAP H86 195 0.776 3.476 -0.767 - 6CAP H87 196 0.764 3.599 -0.631 - 6CAP H88 197 0.852 3.638 -0.771 - 4.31901 4.31901 4.31901 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108800.0 - 197 - 1TET C1 1 0.979 3.183 -0.154 - 1TET O1 2 1.063 3.250 -0.215 - 1TET C2 3 0.996 3.171 -0.008 - 1TET C3 4 1.106 3.224 0.056 - 1TET C4 5 1.128 3.214 0.193 - 1TET C5 6 1.036 3.139 0.275 - 1TET C6 7 1.053 3.126 0.419 - 1TET C7 8 1.178 3.114 0.488 - 1TET C8 9 1.170 3.116 0.632 - 1TET C9 10 1.053 3.135 0.701 - 1TET O2 11 1.064 3.145 0.839 - 1TET C10 12 0.943 3.118 0.908 - 1TET C11 13 0.934 3.153 0.633 - 1TET C12 14 0.938 3.152 0.493 - 1TET C13 15 1.302 3.086 0.418 - 1TET C14 16 1.422 3.132 0.470 - 1TET C15 17 1.547 3.112 0.412 - 1TET C16 18 1.546 3.026 0.300 - 1TET C17 19 1.430 2.975 0.245 - 1TET C18 20 1.312 3.004 0.303 - 1TET C19 21 1.426 2.894 0.119 - 1TET N1 22 1.548 2.812 0.111 - 1TET C20 23 1.411 2.980 -0.010 - 1TET C21 24 0.930 3.076 0.210 - 1TET C22 25 0.911 3.091 0.072 - 1TET H1 26 1.180 3.282 0.000 - 1TET H2 27 1.215 3.256 0.240 - 1TET H3 28 1.263 3.100 0.684 - 1TET H4 29 0.885 3.210 0.908 - 1TET H5 30 0.968 3.090 1.011 - 1TET H6 31 0.885 3.035 0.866 - 1TET H7 32 0.842 3.172 0.685 - 1TET H8 33 0.837 3.166 0.456 - 1TET H9 34 1.422 3.192 0.561 - 1TET H10 35 1.641 3.157 0.440 - 1TET H11 36 1.634 3.006 0.238 - 1TET H12 37 1.224 2.961 0.258 - 1TET H13 38 1.339 2.827 0.126 - 1TET H14 39 1.641 2.853 0.119 - 1TET H15 40 1.395 2.915 -0.096 - 1TET H16 41 1.504 3.037 -0.027 - 1TET H17 42 1.326 3.046 0.007 - 1TET H18 43 0.863 3.015 0.269 - 1TET H19 44 0.827 3.044 0.021 - 2TET C23 45 1.554 2.682 0.074 - 2TET O3 46 1.455 2.626 0.038 - 2TET C24 47 1.685 2.621 0.074 - 2TET C25 48 1.715 2.524 -0.020 - 2TET C26 49 1.837 2.458 -0.024 - 2TET C27 50 1.935 2.489 0.077 - 2TET C28 51 2.058 2.411 0.092 - 2TET C29 52 2.187 2.478 0.110 - 2TET C30 53 2.296 2.400 0.131 - 2TET C31 54 2.293 2.265 0.132 - 2TET O4 55 2.407 2.200 0.159 - 2TET C32 56 2.427 2.063 0.138 - 2TET C33 57 2.174 2.200 0.103 - 2TET C34 58 2.054 2.270 0.082 - 2TET C35 59 2.200 2.623 0.100 - 2TET C36 60 2.273 2.693 0.201 - 2TET C37 61 2.292 2.830 0.194 - 2TET C38 62 2.243 2.896 0.077 - 2TET C39 63 2.170 2.826 -0.023 - 2TET C40 64 2.149 2.692 -0.008 - 2TET C41 65 2.106 2.916 -0.132 - 2TET N2 66 1.995 2.848 -0.203 - 2TET C42 67 2.203 2.959 -0.240 - 2TET C43 68 1.902 2.585 0.166 - 2TET C44 69 1.781 2.651 0.167 - 2TET H20 70 1.648 2.484 -0.096 - 2TET H21 71 1.858 2.388 -0.104 - 2TET H22 72 2.392 2.443 0.157 - 2TET H23 73 2.527 2.032 0.170 - 2TET H24 74 2.417 2.032 0.033 - 2TET H25 75 2.357 2.002 0.194 - 2TET H26 76 2.163 2.093 0.108 - 2TET H27 77 1.958 2.219 0.080 - 2TET H28 78 2.325 2.641 0.280 - 2TET H29 79 2.361 2.878 0.263 - 2TET H30 80 2.267 3.001 0.073 - 2TET H31 81 2.095 2.638 -0.085 - 2TET H32 82 2.069 3.008 -0.085 - 2TET H33 83 2.022 2.812 -0.295 - 2TET H34 84 2.292 3.011 -0.200 - 2TET H35 85 2.143 3.020 -0.308 - 2TET H36 86 2.241 2.872 -0.297 - 2TET H37 87 1.971 2.592 0.249 - 2TET H38 88 1.762 2.721 0.247 - 3TET C45 89 1.865 2.845 -0.164 - 3TET O5 90 1.825 2.907 -0.063 - 3TET C46 91 1.773 2.767 -0.251 - 3TET C47 92 1.633 2.795 -0.236 - 3TET C48 93 1.542 2.723 -0.308 - 3TET C49 94 1.576 2.622 -0.397 - 3TET C50 95 1.476 2.539 -0.459 - 3TET C51 96 1.463 2.511 -0.597 - 3TET C52 97 1.361 2.429 -0.642 - 3TET C53 98 1.269 2.367 -0.555 - 3TET O6 99 1.170 2.286 -0.600 - 3TET C54 100 1.141 2.170 -0.529 - 3TET C55 101 1.292 2.384 -0.416 - 3TET C56 102 1.400 2.463 -0.375 - 3TET C57 103 1.550 2.578 -0.696 - 3TET C58 104 1.606 2.503 -0.802 - 3TET C59 105 1.680 2.572 -0.898 - 3TET C60 106 1.700 2.711 -0.878 - 3TET C61 107 1.637 2.783 -0.780 - 3TET C62 108 1.559 2.717 -0.691 - 3TET C63 109 1.673 2.928 -0.770 - 3TET N3 110 1.622 2.991 -0.642 - 3TET C64 111 1.603 2.996 -0.879 - 3TET C65 112 1.715 2.597 -0.413 - 3TET C66 113 1.815 2.665 -0.343 - 3TET H39 114 1.600 2.874 -0.169 - 3TET H40 115 1.437 2.752 -0.299 - 3TET H41 116 1.349 2.413 -0.749 - 3TET H42 117 1.082 2.097 -0.585 - 3TET H43 118 1.079 2.200 -0.444 - 3TET H44 119 1.231 2.121 -0.490 - 3TET H45 120 1.231 2.332 -0.343 - 3TET H46 121 1.416 2.470 -0.268 - 3TET H47 122 1.598 2.396 -0.800 - 3TET H48 123 1.733 2.515 -0.973 - 3TET H49 124 1.766 2.771 -0.942 - 3TET H50 125 1.512 2.760 -0.603 - 3TET H51 126 1.780 2.947 -0.778 - 3TET H52 127 1.524 3.018 -0.635 - 3TET H53 128 1.613 3.105 -0.867 - 3TET H54 129 1.494 2.981 -0.874 - 3TET H55 130 1.644 2.960 -0.973 - 3TET H56 131 1.748 2.516 -0.479 - 3TET H57 132 1.919 2.635 -0.352 - 4TET C67 133 1.701 3.022 -0.533 - 4TET O7 134 1.816 2.982 -0.534 - 4TET C68 135 1.645 3.101 -0.420 - 4TET C69 136 1.731 3.140 -0.311 - 4TET C70 137 1.685 3.223 -0.212 - 4TET C71 138 1.549 3.266 -0.210 - 4TET C72 139 1.493 3.352 -0.099 - 4TET C73 140 1.407 3.459 -0.111 - 4TET C74 141 1.351 3.514 0.008 - 4TET C75 142 1.389 3.476 0.133 - 4TET O8 143 1.337 3.550 0.237 - 4TET C76 144 1.346 3.488 0.369 - 4TET C77 145 1.477 3.372 0.145 - 4TET C78 146 1.527 3.309 0.033 - 4TET C79 147 1.374 3.526 -0.237 - 4TET C80 148 1.475 3.557 -0.331 - 4TET C81 149 1.440 3.617 -0.451 - 4TET C82 150 1.304 3.642 -0.489 - 4TET C83 151 1.201 3.607 -0.396 - 4TET C84 152 1.238 3.554 -0.268 - 4TET C85 153 1.060 3.648 -0.425 - 4TET N4 154 1.037 3.767 -0.345 - 4TET C86 155 0.961 3.531 -0.405 - 4TET C87 156 1.464 3.223 -0.309 - 4TET C88 157 1.508 3.146 -0.416 - 4TET H58 158 1.835 3.109 -0.309 - 4TET H59 159 1.749 3.240 -0.125 - 4TET H60 160 1.281 3.598 -0.006 - 4TET H61 161 1.273 3.531 0.438 - 4TET H62 162 1.440 3.519 0.416 - 4TET H63 163 1.331 3.379 0.373 - 4TET H64 164 1.506 3.345 0.246 - 4TET H65 165 1.589 3.224 0.059 - 4TET H66 166 1.576 3.530 -0.303 - 4TET H67 167 1.512 3.649 -0.526 - 4TET H68 168 1.274 3.684 -0.583 - 4TET H69 169 1.161 3.523 -0.200 - 4TET H70 170 1.052 3.674 -0.531 - 4TET H71 171 1.105 3.791 -0.275 - 4TET H72 172 0.862 3.559 -0.437 - 4TET H73 173 0.953 3.497 -0.300 - 4TET H74 174 0.993 3.445 -0.465 - 4TET H75 175 1.356 3.240 -0.303 - 4TET H76 176 1.442 3.109 -0.493 - 5CAP C89 177 0.867 3.113 -0.355 - 5CAP O9 178 0.881 3.109 -0.212 - 5CAP H77 179 0.788 3.048 -0.393 - 5CAP H78 180 0.959 3.082 -0.405 - 5CAP H79 181 0.846 3.217 -0.385 - 6CAP C90 182 0.844 4.162 -0.175 - 6CAP C91 183 0.811 4.052 -0.277 - 6CAP C92 184 0.782 4.124 -0.413 - 6CAP C93 185 0.684 3.979 -0.231 - 6CAP O10 186 0.926 3.966 -0.279 - 6CAP C94 187 0.927 3.855 -0.361 - 6CAP O11 188 0.841 3.827 -0.451 - 6CAP H80 189 0.946 4.199 -0.191 - 6CAP H81 190 0.839 4.110 -0.079 - 6CAP H82 191 0.768 4.241 -0.183 - 6CAP H83 192 0.702 4.198 -0.411 - 6CAP H84 193 0.746 4.049 -0.484 - 6CAP H85 194 0.871 4.171 -0.456 - 6CAP H86 195 0.604 4.047 -0.203 - 6CAP H87 196 0.643 3.919 -0.312 - 6CAP H88 197 0.710 3.918 -0.144 - 4.31668 4.31668 4.31668 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110400.0 - 197 - 1TET C1 1 1.273 2.368 1.312 - 1TET O1 2 1.233 2.279 1.236 - 1TET C2 3 1.333 2.492 1.245 - 1TET C3 4 1.377 2.607 1.313 - 1TET C4 5 1.424 2.717 1.242 - 1TET C5 6 1.420 2.728 1.101 - 1TET C6 7 1.449 2.853 1.035 - 1TET C7 8 1.384 2.911 0.919 - 1TET C8 9 1.431 3.034 0.871 - 1TET C9 10 1.526 3.105 0.940 - 1TET O2 11 1.560 3.224 0.884 - 1TET C10 12 1.645 3.321 0.953 - 1TET C11 13 1.584 3.057 1.057 - 1TET C12 14 1.546 2.937 1.099 - 1TET C13 15 1.276 2.852 0.835 - 1TET C14 16 1.167 2.792 0.896 - 1TET C15 17 1.063 2.746 0.812 - 1TET C16 18 1.071 2.752 0.673 - 1TET C17 19 1.188 2.803 0.610 - 1TET C18 20 1.286 2.854 0.692 - 1TET C19 21 1.194 2.815 0.461 - 1TET N1 22 1.326 2.763 0.419 - 1TET C20 23 1.184 2.960 0.421 - 1TET C21 24 1.396 2.610 1.029 - 1TET C22 25 1.351 2.497 1.096 - 1TET H1 26 1.374 2.618 1.421 - 1TET H2 27 1.442 2.798 1.312 - 1TET H3 28 1.395 3.084 0.782 - 1TET H4 29 1.747 3.284 0.952 - 1TET H5 30 1.613 3.335 1.057 - 1TET H6 31 1.635 3.418 0.903 - 1TET H7 32 1.669 3.104 1.106 - 1TET H8 33 1.587 2.917 1.198 - 1TET H9 34 1.147 2.787 1.003 - 1TET H10 35 0.968 2.710 0.851 - 1TET H11 36 0.982 2.726 0.614 - 1TET H12 37 1.373 2.902 0.648 - 1TET H13 38 1.107 2.763 0.419 - 1TET H14 39 1.404 2.828 0.404 - 1TET H15 40 1.270 3.015 0.460 - 1TET H16 41 1.090 2.998 0.464 - 1TET H17 42 1.175 2.965 0.312 - 1TET H18 43 1.402 2.622 0.921 - 1TET H19 44 1.318 2.419 1.029 - 2TET C23 45 1.348 2.628 0.383 - 2TET O3 46 1.250 2.550 0.390 - 2TET C24 47 1.481 2.578 0.339 - 2TET C25 48 1.499 2.442 0.332 - 2TET C26 49 1.627 2.391 0.289 - 2TET C27 50 1.732 2.474 0.254 - 2TET C28 51 1.866 2.418 0.206 - 2TET C29 52 1.874 2.328 0.091 - 2TET C30 53 1.998 2.261 0.068 - 2TET C31 54 2.115 2.286 0.140 - 2TET O4 55 2.226 2.201 0.129 - 2TET C32 56 2.269 2.170 -0.002 - 2TET C33 57 2.111 2.382 0.239 - 2TET C34 58 1.989 2.442 0.276 - 2TET C35 59 1.756 2.287 0.014 - 2TET C36 60 1.715 2.152 0.018 - 2TET C37 61 1.606 2.111 -0.052 - 2TET C38 62 1.529 2.201 -0.125 - 2TET C39 63 1.567 2.337 -0.124 - 2TET C40 64 1.672 2.385 -0.048 - 2TET C41 65 1.501 2.435 -0.220 - 2TET N2 66 1.605 2.501 -0.297 - 2TET C42 67 1.425 2.545 -0.148 - 2TET C43 68 1.720 2.611 0.281 - 2TET C44 69 1.593 2.661 0.314 - 2TET H20 70 1.423 2.366 0.352 - 2TET H21 71 1.636 2.284 0.273 - 2TET H22 72 2.002 2.182 -0.006 - 2TET H23 73 2.362 2.225 -0.024 - 2TET H24 74 2.195 2.194 -0.079 - 2TET H25 75 2.297 2.065 -0.012 - 2TET H26 76 2.200 2.403 0.298 - 2TET H27 77 1.977 2.501 0.367 - 2TET H28 78 1.768 2.079 0.079 - 2TET H29 79 1.583 2.005 -0.057 - 2TET H30 80 1.439 2.173 -0.179 - 2TET H31 81 1.705 2.488 -0.049 - 2TET H32 82 1.434 2.378 -0.284 - 2TET H33 83 1.675 2.552 -0.243 - 2TET H34 84 1.335 2.505 -0.103 - 2TET H35 85 1.399 2.625 -0.218 - 2TET H36 86 1.482 2.593 -0.068 - 2TET H37 87 1.805 2.676 0.261 - 2TET H38 88 1.582 2.766 0.336 - 3TET C45 89 1.603 2.516 -0.434 - 3TET O5 90 1.524 2.453 -0.503 - 3TET C46 91 1.698 2.605 -0.507 - 3TET C47 92 1.819 2.633 -0.444 - 3TET C48 93 1.911 2.726 -0.497 - 3TET C49 94 1.877 2.795 -0.615 - 3TET C50 95 1.965 2.897 -0.677 - 3TET C51 96 1.925 3.024 -0.719 - 3TET C52 97 2.022 3.117 -0.763 - 3TET C53 98 2.160 3.086 -0.758 - 3TET O6 99 2.257 3.171 -0.811 - 3TET C54 100 2.280 3.301 -0.751 - 3TET C55 101 2.200 2.960 -0.724 - 3TET C56 102 2.104 2.866 -0.675 - 3TET C57 103 1.792 3.083 -0.719 - 3TET C58 104 1.706 3.061 -0.611 - 3TET C59 105 1.571 3.100 -0.614 - 3TET C60 106 1.528 3.174 -0.721 - 3TET C61 107 1.610 3.207 -0.825 - 3TET C62 108 1.742 3.154 -0.829 - 3TET C63 109 1.567 3.297 -0.939 - 3TET N3 110 1.496 3.416 -0.882 - 3TET C64 111 1.480 3.214 -1.029 - 3TET C65 112 1.746 2.767 -0.671 - 3TET C66 113 1.659 2.672 -0.618 - 3TET H39 114 1.839 2.577 -0.354 - 3TET H40 115 2.003 2.750 -0.444 - 3TET H41 116 1.990 3.212 -0.805 - 3TET H42 117 2.183 3.352 -0.749 - 3TET H43 118 2.352 3.357 -0.812 - 3TET H44 119 2.313 3.292 -0.648 - 3TET H45 120 2.303 2.927 -0.721 - 3TET H46 121 2.140 2.771 -0.637 - 3TET H47 122 1.746 3.009 -0.525 - 3TET H48 123 1.506 3.088 -0.529 - 3TET H49 124 1.430 3.222 -0.720 - 3TET H50 125 1.802 3.168 -0.919 - 3TET H51 126 1.660 3.329 -0.985 - 3TET H52 127 1.404 3.398 -0.841 - 3TET H53 128 1.533 3.126 -1.066 - 3TET H54 129 1.452 3.281 -1.112 - 3TET H55 130 1.390 3.174 -0.983 - 3TET H56 131 1.723 2.823 -0.762 - 3TET H57 132 1.562 2.669 -0.666 - 4TET C67 133 1.519 3.546 -0.928 - 4TET O7 134 1.577 3.550 -1.036 - 4TET C68 135 1.456 3.667 -0.877 - 4TET C69 136 1.435 3.777 -0.965 - 4TET C70 137 1.372 3.892 -0.917 - 4TET C71 138 1.330 3.897 -0.783 - 4TET C72 139 1.261 4.015 -0.733 - 4TET C73 140 1.148 4.011 -0.643 - 4TET C74 141 1.092 4.132 -0.604 - 4TET C75 142 1.137 4.255 -0.642 - 4TET O8 143 1.075 4.370 -0.593 - 4TET C76 144 1.105 4.498 -0.641 - 4TET C77 145 1.244 4.258 -0.733 - 4TET C78 146 1.304 4.140 -0.783 - 4TET C79 147 1.072 3.888 -0.599 - 4TET C80 148 1.036 3.876 -0.459 - 4TET C81 149 0.966 3.764 -0.415 - 4TET C82 150 0.923 3.670 -0.505 - 4TET C83 151 0.960 3.671 -0.643 - 4TET C84 152 1.040 3.780 -0.683 - 4TET C85 153 0.941 3.559 -0.737 - 4TET N4 154 1.076 3.505 -0.775 - 4TET C86 155 0.871 3.600 -0.863 - 4TET C87 156 1.353 3.784 -0.693 - 4TET C88 157 1.409 3.665 -0.742 - 4TET H58 158 1.465 3.780 -1.070 - 4TET H59 159 1.350 3.973 -0.986 - 4TET H60 160 1.005 4.132 -0.538 - 4TET H61 161 1.090 4.514 -0.748 - 4TET H62 162 1.207 4.527 -0.612 - 4TET H63 163 1.042 4.570 -0.588 - 4TET H64 164 1.274 4.353 -0.776 - 4TET H65 165 1.389 4.155 -0.847 - 4TET H66 166 1.058 3.954 -0.388 - 4TET H67 167 0.958 3.745 -0.309 - 4TET H68 168 0.876 3.578 -0.472 - 4TET H69 169 1.079 3.776 -0.784 - 4TET H70 170 0.883 3.482 -0.684 - 4TET H71 171 1.148 3.569 -0.806 - 4TET H72 172 0.769 3.633 -0.843 - 4TET H73 173 0.873 3.513 -0.931 - 4TET H74 174 0.914 3.689 -0.908 - 4TET H75 175 1.329 3.805 -0.589 - 4TET H76 176 1.433 3.578 -0.682 - 5CAP C89 177 1.264 2.250 1.522 - 5CAP O9 178 1.271 2.371 1.447 - 5CAP H77 179 1.293 2.262 1.626 - 5CAP H78 180 1.331 2.171 1.488 - 5CAP H79 181 1.163 2.209 1.509 - 6CAP C90 182 0.959 3.086 -0.603 - 6CAP C91 183 1.084 3.151 -0.661 - 6CAP C92 184 1.119 3.079 -0.785 - 6CAP C93 185 1.193 3.147 -0.551 - 6CAP O10 186 1.041 3.289 -0.691 - 6CAP C94 187 1.128 3.379 -0.749 - 6CAP O11 188 1.245 3.365 -0.765 - 6CAP H80 189 0.880 3.077 -0.680 - 6CAP H81 190 0.916 3.147 -0.524 - 6CAP H82 191 0.989 2.991 -0.561 - 6CAP H83 192 1.213 3.115 -0.825 - 6CAP H84 193 1.040 3.095 -0.858 - 6CAP H85 194 1.123 2.970 -0.768 - 6CAP H86 195 1.238 3.048 -0.566 - 6CAP H87 196 1.268 3.226 -0.566 - 6CAP H88 197 1.145 3.152 -0.454 - 4.32647 4.32647 4.32647 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 113400.0 - 197 - 1TET C1 1 0.889 2.325 -0.220 - 1TET O1 2 0.867 2.395 -0.320 - 1TET C2 3 0.938 2.405 -0.099 - 1TET C3 4 0.935 2.338 0.023 - 1TET C4 5 0.992 2.399 0.135 - 1TET C5 6 1.037 2.529 0.126 - 1TET C6 7 1.096 2.600 0.240 - 1TET C7 8 1.207 2.539 0.302 - 1TET C8 9 1.256 2.594 0.419 - 1TET C9 10 1.206 2.708 0.475 - 1TET O2 11 1.272 2.749 0.592 - 1TET C10 12 1.295 2.893 0.608 - 1TET C11 13 1.100 2.775 0.407 - 1TET C12 14 1.039 2.721 0.292 - 1TET C13 15 1.279 2.427 0.241 - 1TET C14 16 1.267 2.297 0.304 - 1TET C15 17 1.335 2.193 0.238 - 1TET C16 18 1.403 2.207 0.113 - 1TET C17 19 1.411 2.331 0.052 - 1TET C18 20 1.346 2.437 0.120 - 1TET C19 21 1.488 2.351 -0.080 - 1TET N1 22 1.604 2.431 -0.042 - 1TET C20 23 1.416 2.428 -0.190 - 1TET C21 24 1.034 2.604 0.005 - 1TET C22 25 0.979 2.535 -0.111 - 1TET H1 26 0.906 2.235 0.040 - 1TET H2 27 1.007 2.344 0.227 - 1TET H3 28 1.348 2.554 0.457 - 1TET H4 29 1.367 2.929 0.535 - 1TET H5 30 1.332 2.912 0.709 - 1TET H6 31 1.207 2.956 0.598 - 1TET H7 32 1.059 2.868 0.446 - 1TET H8 33 0.962 2.775 0.238 - 1TET H9 34 1.211 2.289 0.397 - 1TET H10 35 1.342 2.096 0.287 - 1TET H11 36 1.449 2.122 0.064 - 1TET H12 37 1.349 2.535 0.073 - 1TET H13 38 1.513 2.256 -0.127 - 1TET H14 39 1.594 2.532 -0.032 - 1TET H15 40 1.389 2.528 -0.155 - 1TET H16 41 1.322 2.374 -0.208 - 1TET H17 42 1.471 2.426 -0.285 - 1TET H18 43 1.087 2.699 -0.000 - 1TET H19 44 0.989 2.574 -0.212 - 2TET C23 45 1.727 2.385 -0.000 - 2TET O3 46 1.737 2.262 -0.003 - 2TET C24 47 1.846 2.472 0.029 - 2TET C25 48 1.858 2.599 -0.025 - 2TET C26 49 1.967 2.690 0.008 - 2TET C27 50 2.059 2.644 0.097 - 2TET C28 51 2.164 2.734 0.146 - 2TET C29 52 2.136 2.867 0.202 - 2TET C30 53 2.235 2.950 0.252 - 2TET C31 54 2.366 2.913 0.236 - 2TET O4 55 2.458 3.004 0.273 - 2TET C32 56 2.583 2.963 0.325 - 2TET C33 57 2.395 2.788 0.180 - 2TET C34 58 2.300 2.696 0.146 - 2TET C35 59 1.997 2.921 0.222 - 2TET C36 60 1.972 3.055 0.190 - 2TET C37 61 1.851 3.104 0.221 - 2TET C38 62 1.741 3.027 0.261 - 2TET C39 63 1.760 2.894 0.283 - 2TET C40 64 1.886 2.844 0.267 - 2TET C41 65 1.647 2.800 0.313 - 2TET N2 66 1.521 2.835 0.244 - 2TET C42 67 1.616 2.792 0.467 - 2TET C43 68 2.060 2.508 0.139 - 2TET C44 69 1.957 2.423 0.106 - 2TET H20 70 1.777 2.641 -0.084 - 2TET H21 71 1.962 2.788 -0.038 - 2TET H22 72 2.220 3.048 0.298 - 2TET H23 73 2.566 2.903 0.415 - 2TET H24 74 2.650 3.046 0.345 - 2TET H25 75 2.642 2.899 0.258 - 2TET H26 76 2.497 2.753 0.170 - 2TET H27 77 2.327 2.598 0.109 - 2TET H28 78 2.050 3.120 0.154 - 2TET H29 79 1.835 3.210 0.202 - 2TET H30 80 1.642 3.070 0.270 - 2TET H31 81 1.892 2.737 0.287 - 2TET H32 82 1.674 2.698 0.282 - 2TET H33 83 1.479 2.921 0.277 - 2TET H34 84 1.595 2.889 0.515 - 2TET H35 85 1.710 2.758 0.510 - 2TET H36 86 1.532 2.722 0.479 - 2TET H37 87 2.136 2.476 0.210 - 2TET H38 88 1.948 2.319 0.133 - 3TET C45 89 1.476 2.785 0.129 - 3TET O5 90 1.543 2.698 0.072 - 3TET C46 91 1.362 2.844 0.060 - 3TET C47 92 1.263 2.915 0.135 - 3TET C48 93 1.164 2.982 0.063 - 3TET C49 94 1.156 2.991 -0.077 - 3TET C50 95 1.051 3.066 -0.148 - 3TET C51 96 1.017 3.197 -0.110 - 3TET C52 97 0.909 3.265 -0.177 - 3TET C53 98 0.843 3.202 -0.279 - 3TET O6 99 0.744 3.274 -0.337 - 3TET C54 100 0.699 3.229 -0.466 - 3TET C55 101 0.884 3.076 -0.316 - 3TET C56 102 0.979 3.002 -0.250 - 3TET C57 103 1.087 3.278 -0.013 - 3TET C58 104 1.020 3.342 0.091 - 3TET C59 105 1.085 3.429 0.180 - 3TET C60 106 1.227 3.442 0.160 - 3TET C61 107 1.295 3.370 0.059 - 3TET C62 108 1.220 3.293 -0.036 - 3TET C63 109 1.442 3.383 0.040 - 3TET N3 110 1.468 3.456 -0.082 - 3TET C64 111 1.510 3.246 0.044 - 3TET C65 112 1.254 2.923 -0.150 - 3TET C66 113 1.354 2.850 -0.085 - 3TET H39 114 1.279 2.937 0.239 - 3TET H40 115 1.093 3.041 0.120 - 3TET H41 116 0.890 3.372 -0.167 - 3TET H42 117 0.662 3.126 -0.467 - 3TET H43 118 0.775 3.241 -0.544 - 3TET H44 119 0.614 3.290 -0.499 - 3TET H45 120 0.837 3.020 -0.395 - 3TET H46 121 1.008 2.899 -0.267 - 3TET H47 122 0.912 3.337 0.096 - 3TET H48 123 1.035 3.488 0.256 - 3TET H49 124 1.286 3.502 0.229 - 3TET H50 125 1.272 3.244 -0.117 - 3TET H51 126 1.481 3.436 0.126 - 3TET H52 127 1.411 3.423 -0.160 - 3TET H53 128 1.618 3.257 0.054 - 3TET H54 129 1.498 3.190 -0.050 - 3TET H55 130 1.477 3.183 0.127 - 3TET H56 131 1.258 2.919 -0.259 - 3TET H57 132 1.425 2.803 -0.152 - 4TET C67 133 1.571 3.546 -0.102 - 4TET O7 134 1.648 3.562 -0.011 - 4TET C68 135 1.574 3.635 -0.224 - 4TET C69 136 1.663 3.739 -0.231 - 4TET C70 137 1.674 3.825 -0.340 - 4TET C71 138 1.579 3.813 -0.448 - 4TET C72 139 1.590 3.893 -0.570 - 4TET C73 140 1.586 3.836 -0.704 - 4TET C74 141 1.580 3.923 -0.812 - 4TET C75 142 1.598 4.060 -0.797 - 4TET O8 143 1.624 4.151 -0.894 - 4TET C76 144 1.611 4.115 -1.025 - 4TET C77 145 1.600 4.115 -0.670 - 4TET C78 146 1.596 4.034 -0.559 - 4TET C79 147 1.574 3.688 -0.732 - 4TET C80 148 1.476 3.646 -0.822 - 4TET C81 149 1.460 3.509 -0.839 - 4TET C82 150 1.532 3.412 -0.766 - 4TET C83 151 1.638 3.464 -0.683 - 4TET C84 152 1.658 3.601 -0.668 - 4TET C85 153 1.717 3.374 -0.599 - 4TET N4 154 1.644 3.368 -0.475 - 4TET C86 155 1.860 3.408 -0.567 - 4TET C87 156 1.477 3.713 -0.435 - 4TET C88 157 1.474 3.623 -0.325 - 4TET H58 158 1.733 3.753 -0.150 - 4TET H59 159 1.748 3.903 -0.352 - 4TET H60 160 1.564 3.887 -0.913 - 4TET H61 161 1.679 4.033 -1.051 - 4TET H62 162 1.650 4.201 -1.081 - 4TET H63 163 1.506 4.107 -1.054 - 4TET H64 164 1.618 4.221 -0.654 - 4TET H65 165 1.604 4.082 -0.461 - 4TET H66 166 1.420 3.717 -0.881 - 4TET H67 167 1.374 3.471 -0.894 - 4TET H68 168 1.505 3.307 -0.776 - 4TET H69 169 1.730 3.640 -0.596 - 4TET H70 170 1.720 3.276 -0.648 - 4TET H71 171 1.631 3.453 -0.421 - 4TET H72 172 1.904 3.443 -0.661 - 4TET H73 173 1.905 3.323 -0.517 - 4TET H74 174 1.868 3.489 -0.493 - 4TET H75 175 1.408 3.704 -0.520 - 4TET H76 176 1.397 3.547 -0.318 - 5CAP C89 177 0.799 2.132 -0.330 - 5CAP O9 178 0.858 2.198 -0.211 - 5CAP H77 179 0.868 2.158 -0.410 - 5CAP H78 180 0.699 2.171 -0.350 - 5CAP H79 181 0.795 2.025 -0.314 - 6CAP C90 182 1.501 2.979 -0.432 - 6CAP C91 183 1.423 3.079 -0.527 - 6CAP C92 184 1.280 3.118 -0.474 - 6CAP C93 185 1.400 3.015 -0.669 - 6CAP O10 186 1.502 3.196 -0.558 - 6CAP C94 187 1.545 3.277 -0.448 - 6CAP O11 188 1.502 3.271 -0.334 - 6CAP H80 189 1.607 2.994 -0.452 - 6CAP H81 190 1.478 2.876 -0.458 - 6CAP H82 191 1.477 2.992 -0.326 - 6CAP H83 192 1.213 3.034 -0.464 - 6CAP H84 193 1.240 3.191 -0.545 - 6CAP H85 194 1.295 3.160 -0.374 - 6CAP H86 195 1.363 3.094 -0.734 - 6CAP H87 196 1.491 2.967 -0.705 - 6CAP H88 197 1.321 2.939 -0.653 - 4.32015 4.32015 4.32015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 117800.0 - 197 - 1TET C1 1 1.661 2.807 1.184 - 1TET O1 2 1.588 2.705 1.156 - 1TET C2 3 1.651 2.920 1.087 - 1TET C3 4 1.738 3.027 1.103 - 1TET C4 5 1.746 3.139 1.020 - 1TET C5 6 1.666 3.142 0.909 - 1TET C6 7 1.671 3.250 0.808 - 1TET C7 8 1.796 3.291 0.740 - 1TET C8 9 1.783 3.396 0.645 - 1TET C9 10 1.664 3.469 0.631 - 1TET O2 11 1.657 3.558 0.530 - 1TET C10 12 1.594 3.678 0.555 - 1TET C11 13 1.545 3.432 0.705 - 1TET C12 14 1.553 3.322 0.787 - 1TET C13 15 1.922 3.221 0.755 - 1TET C14 16 2.045 3.290 0.761 - 1TET C15 17 2.162 3.223 0.767 - 1TET C16 18 2.166 3.081 0.770 - 1TET C17 19 2.045 3.009 0.766 - 1TET C18 20 1.924 3.083 0.745 - 1TET C19 21 2.046 2.857 0.773 - 1TET N1 22 1.987 2.794 0.650 - 1TET C20 23 1.965 2.810 0.892 - 1TET C21 24 1.573 3.037 0.886 - 1TET C22 25 1.568 2.929 0.972 - 1TET H1 26 1.806 3.029 1.188 - 1TET H2 27 1.822 3.214 1.040 - 1TET H3 28 1.866 3.421 0.580 - 1TET H4 29 1.643 3.759 0.500 - 1TET H5 30 1.593 3.695 0.664 - 1TET H6 31 1.493 3.661 0.516 - 1TET H7 32 1.449 3.480 0.696 - 1TET H8 33 1.462 3.293 0.837 - 1TET H9 34 2.056 3.398 0.765 - 1TET H10 35 2.260 3.270 0.773 - 1TET H11 36 2.257 3.026 0.785 - 1TET H12 37 1.834 3.023 0.753 - 1TET H13 38 2.150 2.824 0.771 - 1TET H14 39 1.888 2.768 0.653 - 1TET H15 40 1.860 2.837 0.881 - 1TET H16 41 2.007 2.846 0.987 - 1TET H17 42 1.973 2.701 0.893 - 1TET H18 43 1.515 3.045 0.794 - 1TET H19 44 1.502 2.848 0.940 - 2TET C23 45 2.059 2.752 0.537 - 2TET O3 46 2.177 2.784 0.527 - 2TET C24 47 1.996 2.666 0.434 - 2TET C25 48 2.078 2.582 0.351 - 2TET C26 49 2.025 2.499 0.255 - 2TET C27 50 1.891 2.510 0.219 - 2TET C28 51 1.843 2.440 0.100 - 2TET C29 52 1.774 2.498 -0.006 - 2TET C30 53 1.735 2.428 -0.117 - 2TET C31 54 1.757 2.292 -0.133 - 2TET O4 55 1.711 2.226 -0.244 - 2TET C32 56 1.774 2.104 -0.281 - 2TET C33 57 1.826 2.237 -0.027 - 2TET C34 58 1.868 2.304 0.090 - 2TET C35 59 1.743 2.645 -0.006 - 2TET C36 60 1.835 2.745 0.016 - 2TET C37 61 1.813 2.882 -0.011 - 2TET C38 62 1.688 2.923 -0.045 - 2TET C39 63 1.591 2.827 -0.072 - 2TET C40 64 1.619 2.687 -0.057 - 2TET C41 65 1.453 2.877 -0.124 - 2TET N2 66 1.458 2.868 -0.265 - 2TET C42 67 1.416 3.017 -0.076 - 2TET C43 68 1.807 2.587 0.300 - 2TET C44 69 1.862 2.670 0.400 - 2TET H20 70 2.183 2.576 0.372 - 2TET H21 71 2.090 2.439 0.191 - 2TET H22 72 1.694 2.484 -0.201 - 2TET H23 73 1.752 2.023 -0.210 - 2TET H24 74 1.882 2.112 -0.295 - 2TET H25 75 1.728 2.074 -0.375 - 2TET H26 76 1.848 2.131 -0.030 - 2TET H27 77 1.924 2.256 0.170 - 2TET H28 78 1.930 2.720 0.061 - 2TET H29 79 1.874 2.971 -0.000 - 2TET H30 80 1.678 3.029 -0.070 - 2TET H31 81 1.536 2.620 -0.078 - 2TET H32 82 1.378 2.804 -0.093 - 2TET H33 83 1.546 2.885 -0.310 - 2TET H34 84 1.315 3.037 -0.113 - 2TET H35 85 1.475 3.097 -0.123 - 2TET H36 86 1.414 3.023 0.032 - 2TET H37 87 1.703 2.582 0.271 - 2TET H38 88 1.788 2.724 0.458 - 3TET C45 89 1.355 2.828 -0.346 - 3TET O5 90 1.242 2.800 -0.302 - 3TET C46 91 1.368 2.828 -0.495 - 3TET C47 92 1.493 2.827 -0.561 - 3TET C48 93 1.506 2.816 -0.701 - 3TET C49 94 1.389 2.819 -0.772 - 3TET C50 95 1.398 2.807 -0.914 - 3TET C51 96 1.484 2.880 -0.997 - 3TET C52 97 1.477 2.862 -1.137 - 3TET C53 98 1.387 2.774 -1.197 - 3TET O6 99 1.392 2.764 -1.336 - 3TET C54 100 1.265 2.769 -1.403 - 3TET C55 101 1.305 2.700 -1.111 - 3TET C56 102 1.314 2.714 -0.973 - 3TET C57 103 1.583 2.976 -0.950 - 3TET C58 104 1.720 2.970 -0.988 - 3TET C59 105 1.811 3.069 -0.941 - 3TET C60 106 1.763 3.167 -0.859 - 3TET C61 107 1.634 3.176 -0.819 - 3TET C62 108 1.543 3.085 -0.866 - 3TET C63 109 1.596 3.299 -0.728 - 3TET N3 110 1.481 3.274 -0.638 - 3TET C64 111 1.562 3.417 -0.813 - 3TET C65 112 1.265 2.828 -0.712 - 3TET C66 113 1.251 2.832 -0.573 - 3TET H39 114 1.581 2.820 -0.498 - 3TET H40 115 1.604 2.811 -0.748 - 3TET H41 116 1.550 2.908 -1.201 - 3TET H42 117 1.234 2.874 -1.405 - 3TET H43 118 1.190 2.713 -1.345 - 3TET H44 119 1.275 2.737 -1.507 - 3TET H45 120 1.245 2.622 -1.156 - 3TET H46 121 1.264 2.645 -0.906 - 3TET H47 122 1.749 2.893 -1.058 - 3TET H48 123 1.918 3.065 -0.958 - 3TET H49 124 1.836 3.239 -0.823 - 3TET H50 125 1.439 3.092 -0.837 - 3TET H51 126 1.682 3.330 -0.669 - 3TET H52 127 1.387 3.296 -0.672 - 3TET H53 128 1.647 3.451 -0.872 - 3TET H54 129 1.524 3.497 -0.749 - 3TET H55 130 1.479 3.394 -0.879 - 3TET H56 131 1.173 2.831 -0.771 - 3TET H57 132 1.150 2.835 -0.535 - 4TET C67 133 1.496 3.234 -0.506 - 4TET O7 134 1.610 3.228 -0.460 - 4TET C68 135 1.380 3.226 -0.419 - 4TET C69 136 1.374 3.291 -0.295 - 4TET C70 137 1.250 3.295 -0.228 - 4TET C71 138 1.134 3.235 -0.269 - 4TET C72 139 1.008 3.243 -0.189 - 4TET C73 140 0.876 3.271 -0.233 - 4TET C74 141 0.774 3.273 -0.142 - 4TET C75 142 0.782 3.234 -0.009 - 4TET O8 143 0.675 3.242 0.072 - 4TET C76 144 0.693 3.262 0.213 - 4TET C77 145 0.909 3.187 0.028 - 4TET C78 146 1.015 3.201 -0.053 - 4TET C79 147 0.846 3.310 -0.370 - 4TET C80 148 0.739 3.251 -0.437 - 4TET C81 149 0.697 3.302 -0.558 - 4TET C82 150 0.769 3.406 -0.619 - 4TET C83 151 0.889 3.453 -0.569 - 4TET C84 152 0.925 3.407 -0.440 - 4TET C85 153 0.980 3.542 -0.642 - 4TET N4 154 1.114 3.486 -0.654 - 4TET C86 155 0.994 3.664 -0.555 - 4TET C87 156 1.144 3.163 -0.390 - 4TET C88 157 1.261 3.162 -0.463 - 4TET H58 158 1.459 3.346 -0.257 - 4TET H59 159 1.244 3.345 -0.131 - 4TET H60 160 0.674 3.309 -0.167 - 4TET H61 161 0.739 3.175 0.261 - 4TET H62 162 0.594 3.283 0.253 - 4TET H63 163 0.759 3.346 0.235 - 4TET H64 164 0.919 3.140 0.126 - 4TET H65 165 1.106 3.154 -0.017 - 4TET H66 166 0.694 3.165 -0.391 - 4TET H67 167 0.609 3.261 -0.607 - 4TET H68 168 0.731 3.443 -0.713 - 4TET H69 169 1.016 3.438 -0.389 - 4TET H70 170 0.940 3.570 -0.740 - 4TET H71 171 1.175 3.481 -0.572 - 4TET H72 172 1.052 3.739 -0.610 - 4TET H73 173 1.047 3.659 -0.460 - 4TET H74 174 0.892 3.702 -0.538 - 4TET H75 175 1.057 3.111 -0.432 - 4TET H76 176 1.257 3.127 -0.566 - 5CAP C89 177 1.735 2.710 1.380 - 5CAP O9 178 1.746 2.817 1.287 - 5CAP H77 179 1.808 2.738 1.457 - 5CAP H78 180 1.769 2.617 1.334 - 5CAP H79 181 1.634 2.707 1.421 - 6CAP C90 182 0.956 3.327 -1.058 - 6CAP C91 183 1.046 3.278 -0.944 - 6CAP C92 184 1.175 3.226 -1.006 - 6CAP C93 185 0.978 3.163 -0.865 - 6CAP O10 186 1.047 3.393 -0.862 - 6CAP C94 187 1.133 3.397 -0.754 - 6CAP O11 188 1.235 3.331 -0.742 - 6CAP H80 189 0.995 3.419 -1.101 - 6CAP H81 190 0.859 3.356 -1.017 - 6CAP H82 191 0.950 3.243 -1.128 - 6CAP H83 192 1.236 3.311 -1.037 - 6CAP H84 193 1.159 3.164 -1.096 - 6CAP H85 194 1.237 3.164 -0.939 - 6CAP H86 195 0.946 3.084 -0.933 - 6CAP H87 196 1.043 3.120 -0.789 - 6CAP H88 197 0.889 3.198 -0.814 - 4.33101 4.33101 4.33101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118000.0 - 197 - 1TET C1 1 1.638 3.121 1.174 - 1TET O1 2 1.538 3.048 1.187 - 1TET C2 3 1.662 3.171 1.037 - 1TET C3 4 1.776 3.251 1.009 - 1TET C4 5 1.792 3.319 0.884 - 1TET C5 6 1.702 3.301 0.779 - 1TET C6 7 1.726 3.370 0.643 - 1TET C7 8 1.848 3.367 0.573 - 1TET C8 9 1.859 3.419 0.443 - 1TET C9 10 1.751 3.485 0.383 - 1TET O2 11 1.769 3.538 0.257 - 1TET C10 12 1.665 3.621 0.210 - 1TET C11 13 1.628 3.494 0.452 - 1TET C12 14 1.616 3.437 0.577 - 1TET C13 15 1.964 3.296 0.628 - 1TET C14 16 2.094 3.354 0.627 - 1TET C15 17 2.200 3.283 0.683 - 1TET C16 18 2.190 3.152 0.732 - 1TET C17 19 2.063 3.086 0.728 - 1TET C18 20 1.954 3.161 0.667 - 1TET C19 21 2.053 2.948 0.773 - 1TET N1 22 2.014 2.859 0.669 - 1TET C20 23 1.959 2.928 0.891 - 1TET C21 24 1.590 3.217 0.805 - 1TET C22 25 1.569 3.156 0.930 - 1TET H1 26 1.850 3.261 1.087 - 1TET H2 27 1.876 3.384 0.866 - 1TET H3 28 1.953 3.421 0.389 - 1TET H4 29 1.699 3.675 0.121 - 1TET H5 30 1.635 3.701 0.279 - 1TET H6 31 1.579 3.562 0.177 - 1TET H7 32 1.538 3.542 0.414 - 1TET H8 33 1.518 3.428 0.623 - 1TET H9 34 2.116 3.455 0.594 - 1TET H10 35 2.301 3.324 0.682 - 1TET H11 36 2.279 3.101 0.769 - 1TET H12 37 1.855 3.116 0.658 - 1TET H13 38 2.155 2.925 0.807 - 1TET H14 39 1.919 2.860 0.631 - 1TET H15 40 1.985 3.002 0.968 - 1TET H16 41 1.970 2.828 0.932 - 1TET H17 42 1.854 2.938 0.859 - 1TET H18 43 1.524 3.195 0.722 - 1TET H19 44 1.478 3.098 0.951 - 2TET C23 45 2.091 2.758 0.617 - 2TET O3 46 2.202 2.743 0.660 - 2TET C24 47 2.040 2.685 0.499 - 2TET C25 48 2.131 2.600 0.437 - 2TET C26 49 2.092 2.509 0.336 - 2TET C27 50 1.963 2.504 0.287 - 2TET C28 51 1.933 2.421 0.173 - 2TET C29 52 1.869 2.476 0.056 - 2TET C30 53 1.853 2.397 -0.062 - 2TET C31 54 1.889 2.261 -0.056 - 2TET O4 55 1.874 2.188 -0.176 - 2TET C32 56 1.897 2.049 -0.175 - 2TET C33 57 1.945 2.208 0.060 - 2TET C34 58 1.958 2.287 0.172 - 2TET C35 59 1.819 2.613 0.045 - 2TET C36 60 1.906 2.720 0.057 - 2TET C37 61 1.872 2.852 0.023 - 2TET C38 62 1.746 2.872 -0.027 - 2TET C39 63 1.652 2.766 -0.044 - 2TET C40 64 1.696 2.638 -0.015 - 2TET C41 65 1.509 2.791 -0.094 - 2TET N2 66 1.512 2.841 -0.230 - 2TET C42 67 1.444 2.892 -0.002 - 2TET C43 68 1.874 2.599 0.353 - 2TET C44 69 1.915 2.684 0.454 - 2TET H20 70 2.236 2.602 0.464 - 2TET H21 71 2.169 2.446 0.292 - 2TET H22 72 1.807 2.444 -0.149 - 2TET H23 73 2.001 2.015 -0.163 - 2TET H24 74 1.851 2.007 -0.266 - 2TET H25 75 1.845 2.002 -0.091 - 2TET H26 76 1.964 2.101 0.068 - 2TET H27 77 1.999 2.237 0.260 - 2TET H28 78 2.007 2.707 0.094 - 2TET H29 79 1.954 2.923 0.029 - 2TET H30 80 1.707 2.969 -0.059 - 2TET H31 81 1.628 2.555 -0.032 - 2TET H32 82 1.451 2.699 -0.082 - 2TET H33 83 1.605 2.854 -0.271 - 2TET H34 84 1.340 2.906 -0.031 - 2TET H35 85 1.496 2.990 0.000 - 2TET H36 86 1.431 2.852 0.099 - 2TET H37 87 1.768 2.604 0.331 - 2TET H38 88 1.836 2.746 0.496 - 3TET C45 89 1.408 2.825 -0.313 - 3TET O5 90 1.302 2.784 -0.264 - 3TET C46 91 1.422 2.831 -0.458 - 3TET C47 92 1.547 2.810 -0.523 - 3TET C48 93 1.557 2.812 -0.660 - 3TET C49 94 1.440 2.812 -0.743 - 3TET C50 95 1.444 2.789 -0.889 - 3TET C51 96 1.495 2.877 -0.983 - 3TET C52 97 1.499 2.842 -1.116 - 3TET C53 98 1.444 2.723 -1.165 - 3TET O6 99 1.450 2.702 -1.303 - 3TET C54 100 1.360 2.609 -1.368 - 3TET C55 101 1.382 2.638 -1.067 - 3TET C56 102 1.376 2.670 -0.932 - 3TET C57 103 1.555 3.002 -0.939 - 3TET C58 104 1.687 3.030 -0.977 - 3TET C59 105 1.753 3.146 -0.945 - 3TET C60 106 1.686 3.239 -0.866 - 3TET C61 107 1.553 3.215 -0.823 - 3TET C62 108 1.491 3.091 -0.857 - 3TET C63 109 1.490 3.314 -0.726 - 3TET N3 110 1.384 3.258 -0.647 - 3TET C64 111 1.438 3.434 -0.808 - 3TET C65 112 1.317 2.825 -0.677 - 3TET C66 113 1.308 2.835 -0.538 - 3TET H39 114 1.633 2.791 -0.461 - 3TET H40 115 1.651 2.793 -0.711 - 3TET H41 116 1.549 2.913 -1.181 - 3TET H42 117 1.364 2.514 -1.314 - 3TET H43 118 1.387 2.588 -1.472 - 3TET H44 119 1.259 2.648 -1.353 - 3TET H45 120 1.331 2.545 -1.093 - 3TET H46 121 1.318 2.604 -0.867 - 3TET H47 122 1.749 2.962 -1.034 - 3TET H48 123 1.854 3.159 -0.983 - 3TET H49 124 1.729 3.335 -0.840 - 3TET H50 125 1.389 3.069 -0.830 - 3TET H51 126 1.569 3.349 -0.659 - 3TET H52 127 1.292 3.280 -0.685 - 3TET H53 128 1.510 3.492 -0.866 - 3TET H54 129 1.373 3.499 -0.747 - 3TET H55 130 1.370 3.401 -0.887 - 3TET H56 131 1.228 2.828 -0.740 - 3TET H57 132 1.210 2.853 -0.494 - 4TET C67 133 1.394 3.232 -0.513 - 4TET O7 134 1.496 3.253 -0.451 - 4TET C68 135 1.282 3.171 -0.439 - 4TET C69 136 1.291 3.152 -0.298 - 4TET C70 137 1.182 3.115 -0.221 - 4TET C71 138 1.063 3.082 -0.284 - 4TET C72 139 0.950 3.022 -0.211 - 4TET C73 140 0.805 3.043 -0.230 - 4TET C74 141 0.715 2.964 -0.151 - 4TET C75 142 0.758 2.889 -0.048 - 4TET O8 143 0.661 2.824 0.019 - 4TET C76 144 0.684 2.774 0.150 - 4TET C77 145 0.896 2.875 -0.024 - 4TET C78 146 0.991 2.933 -0.114 - 4TET C79 147 0.742 3.145 -0.323 - 4TET C80 148 0.617 3.112 -0.386 - 4TET C81 149 0.563 3.196 -0.483 - 4TET C82 150 0.631 3.312 -0.514 - 4TET C83 151 0.756 3.343 -0.462 - 4TET C84 152 0.806 3.265 -0.364 - 4TET C85 153 0.833 3.465 -0.506 - 4TET N4 154 0.958 3.415 -0.558 - 4TET C86 155 0.850 3.574 -0.393 - 4TET C87 156 1.056 3.088 -0.423 - 4TET C88 157 1.164 3.133 -0.505 - 4TET H58 158 1.378 3.183 -0.241 - 4TET H59 159 1.193 3.106 -0.113 - 4TET H60 160 0.607 2.963 -0.156 - 4TET H61 161 0.588 2.750 0.193 - 4TET H62 162 0.735 2.844 0.217 - 4TET H63 163 0.743 2.680 0.149 - 4TET H64 164 0.928 2.812 0.059 - 4TET H65 165 1.095 2.908 -0.094 - 4TET H66 166 0.565 3.018 -0.371 - 4TET H67 167 0.468 3.175 -0.531 - 4TET H68 168 0.589 3.368 -0.597 - 4TET H69 169 0.895 3.294 -0.309 - 4TET H70 170 0.780 3.512 -0.589 - 4TET H71 171 1.006 3.352 -0.494 - 4TET H72 172 0.918 3.653 -0.428 - 4TET H73 173 0.894 3.533 -0.301 - 4TET H74 174 0.754 3.619 -0.370 - 4TET H75 175 0.966 3.055 -0.474 - 4TET H76 176 1.150 3.151 -0.611 - 5CAP C89 177 1.737 3.064 1.384 - 5CAP O9 178 1.724 3.150 1.270 - 5CAP H77 179 1.836 3.072 1.430 - 5CAP H78 180 1.717 2.961 1.355 - 5CAP H79 181 1.661 3.090 1.458 - 6CAP C90 182 0.867 3.575 -0.980 - 6CAP C91 183 0.982 3.510 -0.906 - 6CAP C92 184 1.094 3.611 -0.908 - 6CAP C93 185 1.019 3.379 -0.983 - 6CAP O10 186 0.932 3.486 -0.775 - 6CAP C94 187 1.004 3.429 -0.684 - 6CAP O11 188 1.111 3.374 -0.708 - 6CAP H80 189 0.847 3.674 -0.938 - 6CAP H81 190 0.776 3.515 -0.970 - 6CAP H82 191 0.885 3.580 -1.088 - 6CAP H83 192 1.089 3.681 -0.823 - 6CAP H84 193 1.097 3.675 -0.996 - 6CAP H85 194 1.187 3.553 -0.909 - 6CAP H86 195 1.032 3.396 -1.090 - 6CAP H87 196 1.109 3.324 -0.953 - 6CAP H88 197 0.934 3.310 -0.984 - 4.30748 4.30748 4.30748 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 119200.0 - 197 - 1TET C1 1 1.728 2.564 0.969 - 1TET O1 2 1.762 2.597 1.087 - 1TET C2 3 1.592 2.618 0.927 - 1TET C3 4 1.530 2.574 0.804 - 1TET C4 5 1.405 2.624 0.769 - 1TET C5 6 1.335 2.711 0.853 - 1TET C6 7 1.208 2.764 0.805 - 1TET C7 8 1.191 2.840 0.687 - 1TET C8 9 1.067 2.897 0.658 - 1TET C9 10 0.954 2.878 0.739 - 1TET O2 11 0.830 2.939 0.720 - 1TET C10 12 0.816 3.037 0.621 - 1TET C11 13 0.971 2.792 0.853 - 1TET C12 14 1.094 2.743 0.884 - 1TET C13 15 1.302 2.873 0.599 - 1TET C14 16 1.415 2.941 0.650 - 1TET C15 17 1.522 2.970 0.569 - 1TET C16 18 1.518 2.935 0.438 - 1TET C17 19 1.408 2.866 0.381 - 1TET C18 20 1.300 2.837 0.462 - 1TET C19 21 1.401 2.828 0.235 - 1TET N1 22 1.459 2.692 0.231 - 1TET C20 23 1.462 2.924 0.138 - 1TET C21 24 1.396 2.766 0.966 - 1TET C22 25 1.522 2.717 1.001 - 1TET H1 26 1.580 2.504 0.738 - 1TET H2 27 1.349 2.590 0.682 - 1TET H3 28 1.058 2.955 0.567 - 1TET H4 29 0.886 3.118 0.642 - 1TET H5 30 0.712 3.068 0.621 - 1TET H6 31 0.841 3.004 0.520 - 1TET H7 32 0.885 2.778 0.919 - 1TET H8 33 1.102 2.681 0.973 - 1TET H9 34 1.415 2.970 0.754 - 1TET H10 35 1.609 3.011 0.617 - 1TET H11 36 1.595 2.976 0.372 - 1TET H12 37 1.218 2.780 0.419 - 1TET H13 38 1.294 2.824 0.211 - 1TET H14 39 1.529 2.671 0.302 - 1TET H15 40 1.424 2.900 0.038 - 1TET H16 41 1.568 2.901 0.139 - 1TET H17 42 1.441 3.026 0.171 - 1TET H18 43 1.340 2.838 1.024 - 1TET H19 44 1.569 2.758 1.091 - 2TET C23 45 1.441 2.602 0.127 - 2TET O3 46 1.358 2.629 0.039 - 2TET C24 47 1.525 2.486 0.112 - 2TET C25 48 1.620 2.446 0.209 - 2TET C26 49 1.713 2.339 0.189 - 2TET C27 50 1.714 2.277 0.062 - 2TET C28 51 1.800 2.158 0.038 - 2TET C29 52 1.941 2.149 0.066 - 2TET C30 53 2.005 2.023 0.067 - 2TET C31 54 1.938 1.901 0.034 - 2TET O4 55 2.002 1.780 0.035 - 2TET C32 56 2.094 1.752 0.140 - 2TET C33 57 1.805 1.917 -0.006 - 2TET C34 58 1.738 2.038 0.001 - 2TET C35 59 2.016 2.267 0.119 - 2TET C36 60 2.096 2.258 0.236 - 2TET C37 61 2.168 2.368 0.287 - 2TET C38 62 2.153 2.491 0.232 - 2TET C39 63 2.085 2.504 0.109 - 2TET C40 64 2.011 2.394 0.060 - 2TET C41 65 2.088 2.643 0.038 - 2TET N2 66 1.952 2.676 -0.006 - 2TET C42 67 2.184 2.638 -0.076 - 2TET C43 68 1.619 2.312 -0.035 - 2TET C44 69 1.527 2.418 -0.011 - 2TET H20 70 1.623 2.487 0.309 - 2TET H21 71 1.780 2.308 0.267 - 2TET H22 72 2.109 2.017 0.099 - 2TET H23 73 2.193 1.798 0.123 - 2TET H24 74 2.115 1.645 0.145 - 2TET H25 75 2.062 1.792 0.237 - 2TET H26 76 1.751 1.824 -0.027 - 2TET H27 77 1.633 2.043 -0.026 - 2TET H28 78 2.103 2.169 0.297 - 2TET H29 79 2.223 2.358 0.380 - 2TET H30 80 2.192 2.582 0.277 - 2TET H31 81 1.969 2.399 -0.039 - 2TET H32 82 2.127 2.713 0.111 - 2TET H33 83 1.891 2.597 -0.029 - 2TET H34 84 2.178 2.726 -0.140 - 2TET H35 85 2.166 2.549 -0.136 - 2TET H36 86 2.289 2.639 -0.043 - 2TET H37 87 1.620 2.254 -0.128 - 2TET H38 88 1.459 2.439 -0.092 - 3TET C45 89 1.903 2.804 -0.027 - 3TET O5 90 1.974 2.895 0.015 - 3TET C46 91 1.776 2.838 -0.094 - 3TET C47 92 1.748 2.970 -0.144 - 3TET C48 93 1.629 2.990 -0.215 - 3TET C49 94 1.540 2.891 -0.235 - 3TET C50 95 1.417 2.916 -0.307 - 3TET C51 96 1.416 2.990 -0.433 - 3TET C52 97 1.292 2.994 -0.508 - 3TET C53 98 1.173 2.933 -0.458 - 3TET O6 99 1.059 2.938 -0.537 - 3TET C54 100 0.933 2.954 -0.464 - 3TET C55 101 1.182 2.863 -0.338 - 3TET C56 102 1.302 2.849 -0.262 - 3TET C57 103 1.537 3.040 -0.503 - 3TET C58 104 1.651 2.956 -0.521 - 3TET C59 105 1.747 2.985 -0.609 - 3TET C60 106 1.745 3.111 -0.676 - 3TET C61 107 1.644 3.201 -0.650 - 3TET C62 108 1.537 3.162 -0.567 - 3TET C63 109 1.640 3.329 -0.726 - 3TET N3 110 1.576 3.435 -0.655 - 3TET C64 111 1.562 3.308 -0.858 - 3TET C65 112 1.568 2.764 -0.191 - 3TET C66 113 1.681 2.735 -0.114 - 3TET H39 114 1.818 3.051 -0.127 - 3TET H40 115 1.617 3.089 -0.259 - 3TET H41 116 1.287 3.040 -0.606 - 3TET H42 117 0.951 3.024 -0.382 - 3TET H43 118 0.925 2.854 -0.421 - 3TET H44 119 0.849 2.984 -0.526 - 3TET H45 120 1.093 2.820 -0.292 - 3TET H46 121 1.306 2.806 -0.163 - 3TET H47 122 1.659 2.864 -0.466 - 3TET H48 123 1.825 2.911 -0.626 - 3TET H49 124 1.823 3.142 -0.744 - 3TET H50 125 1.457 3.236 -0.564 - 3TET H51 126 1.739 3.364 -0.757 - 3TET H52 127 1.474 3.434 -0.666 - 3TET H53 128 1.562 3.397 -0.920 - 3TET H54 129 1.457 3.283 -0.841 - 3TET H55 130 1.602 3.226 -0.918 - 3TET H56 131 1.504 2.678 -0.203 - 3TET H57 132 1.697 2.643 -0.060 - 4TET C67 133 1.640 3.551 -0.620 - 4TET O7 134 1.762 3.567 -0.632 - 4TET C68 135 1.562 3.673 -0.575 - 4TET C69 136 1.611 3.798 -0.606 - 4TET C70 137 1.536 3.919 -0.575 - 4TET C71 138 1.410 3.911 -0.511 - 4TET C72 139 1.314 4.020 -0.483 - 4TET C73 140 1.178 4.011 -0.510 - 4TET C74 141 1.090 4.110 -0.457 - 4TET C75 142 1.140 4.225 -0.388 - 4TET O8 143 1.046 4.311 -0.335 - 4TET C76 144 1.093 4.435 -0.278 - 4TET C77 145 1.279 4.235 -0.367 - 4TET C78 146 1.362 4.133 -0.412 - 4TET C79 147 1.127 3.913 -0.609 - 4TET C80 148 0.997 3.851 -0.589 - 4TET C81 149 0.952 3.754 -0.678 - 4TET C82 150 1.021 3.717 -0.795 - 4TET C83 151 1.141 3.786 -0.818 - 4TET C84 152 1.197 3.879 -0.728 - 4TET C85 153 1.221 3.727 -0.929 - 4TET N4 154 1.296 3.617 -0.863 - 4TET C86 155 1.321 3.821 -1.000 - 4TET C87 156 1.366 3.782 -0.463 - 4TET C88 157 1.440 3.669 -0.501 - 4TET H58 158 1.709 3.813 -0.651 - 4TET H59 159 1.579 4.014 -0.602 - 4TET H60 160 0.983 4.106 -0.476 - 4TET H61 161 1.164 4.421 -0.198 - 4TET H62 162 1.000 4.488 -0.250 - 4TET H63 163 1.143 4.498 -0.354 - 4TET H64 164 1.314 4.329 -0.326 - 4TET H65 165 1.467 4.146 -0.384 - 4TET H66 166 0.943 3.857 -0.494 - 4TET H67 167 0.856 3.706 -0.659 - 4TET H68 168 0.980 3.646 -0.866 - 4TET H69 169 1.291 3.929 -0.744 - 4TET H70 170 1.158 3.685 -1.009 - 4TET H71 171 1.371 3.648 -0.802 - 4TET H72 172 1.399 3.831 -0.925 - 4TET H73 173 1.274 3.920 -0.997 - 4TET H74 174 1.363 3.783 -1.095 - 4TET H75 175 1.267 3.771 -0.420 - 4TET H76 176 1.395 3.574 -0.476 - 5CAP C89 177 1.932 2.455 0.910 - 5CAP O9 178 1.794 2.471 0.891 - 5CAP H77 179 1.959 2.475 1.014 - 5CAP H78 180 1.977 2.521 0.835 - 5CAP H79 181 1.970 2.355 0.889 - 6CAP C90 182 0.953 3.331 -0.981 - 6CAP C91 183 1.066 3.329 -0.874 - 6CAP C92 184 1.156 3.204 -0.888 - 6CAP C93 185 1.000 3.331 -0.735 - 6CAP O10 186 1.136 3.447 -0.902 - 6CAP C94 187 1.241 3.494 -0.825 - 6CAP O11 188 1.298 3.432 -0.741 - 6CAP H80 189 0.897 3.238 -0.992 - 6CAP H81 190 1.006 3.358 -1.074 - 6CAP H82 191 0.886 3.415 -0.959 - 6CAP H83 192 1.227 3.210 -0.970 - 6CAP H84 193 1.099 3.111 -0.900 - 6CAP H85 194 1.219 3.184 -0.800 - 6CAP H86 195 0.935 3.243 -0.724 - 6CAP H87 196 1.081 3.325 -0.662 - 6CAP H88 197 0.937 3.419 -0.725 - 4.32747 4.32747 4.32747 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 119400.0 - 197 - 1TET C1 1 1.551 2.678 1.092 - 1TET O1 2 1.560 2.737 1.196 - 1TET C2 3 1.426 2.709 1.012 - 1TET C3 4 1.418 2.658 0.881 - 1TET C4 5 1.312 2.680 0.797 - 1TET C5 6 1.199 2.750 0.848 - 1TET C6 7 1.075 2.770 0.775 - 1TET C7 8 1.076 2.812 0.641 - 1TET C8 9 0.949 2.833 0.581 - 1TET C9 10 0.828 2.809 0.645 - 1TET O2 11 0.711 2.830 0.573 - 1TET C10 12 0.588 2.778 0.619 - 1TET C11 13 0.830 2.748 0.767 - 1TET C12 14 0.953 2.730 0.837 - 1TET C13 15 1.190 2.864 0.564 - 1TET C14 16 1.284 2.951 0.619 - 1TET C15 17 1.390 3.001 0.546 - 1TET C16 18 1.401 2.968 0.412 - 1TET C17 19 1.314 2.878 0.351 - 1TET C18 20 1.208 2.833 0.434 - 1TET C19 21 1.338 2.820 0.214 - 1TET N1 22 1.460 2.738 0.214 - 1TET C20 23 1.352 2.943 0.115 - 1TET C21 24 1.206 2.800 0.979 - 1TET C22 25 1.315 2.781 1.062 - 1TET H1 26 1.501 2.607 0.834 - 1TET H2 27 1.312 2.632 0.700 - 1TET H3 28 0.938 2.874 0.481 - 1TET H4 29 0.601 2.677 0.658 - 1TET H5 30 0.515 2.771 0.538 - 1TET H6 31 0.543 2.842 0.696 - 1TET H7 32 0.741 2.717 0.818 - 1TET H8 33 0.945 2.680 0.933 - 1TET H9 34 1.273 2.978 0.723 - 1TET H10 35 1.471 3.062 0.585 - 1TET H11 36 1.488 3.002 0.359 - 1TET H12 37 1.145 2.767 0.377 - 1TET H13 38 1.253 2.754 0.191 - 1TET H14 39 1.500 2.724 0.307 - 1TET H15 40 1.450 2.992 0.128 - 1TET H16 41 1.268 3.011 0.123 - 1TET H17 42 1.345 2.897 0.016 - 1TET H18 43 1.123 2.856 1.019 - 1TET H19 44 1.314 2.816 1.165 - 2TET C23 45 1.495 2.652 0.110 - 2TET O3 46 1.417 2.653 0.015 - 2TET C24 47 1.606 2.552 0.123 - 2TET C25 48 1.702 2.565 0.225 - 2TET C26 49 1.800 2.467 0.247 - 2TET C27 50 1.804 2.353 0.165 - 2TET C28 51 1.908 2.250 0.191 - 2TET C29 52 2.047 2.270 0.220 - 2TET C30 53 2.127 2.156 0.245 - 2TET C31 54 2.071 2.031 0.251 - 2TET O4 55 2.157 1.928 0.278 - 2TET C32 56 2.121 1.790 0.248 - 2TET C33 57 1.934 2.016 0.229 - 2TET C34 58 1.850 2.120 0.203 - 2TET C35 59 2.111 2.401 0.200 - 2TET C36 60 2.185 2.458 0.306 - 2TET C37 61 2.237 2.584 0.302 - 2TET C38 62 2.224 2.658 0.187 - 2TET C39 63 2.157 2.606 0.072 - 2TET C40 64 2.099 2.477 0.085 - 2TET C41 65 2.153 2.688 -0.056 - 2TET N2 66 2.014 2.703 -0.096 - 2TET C42 67 2.227 2.614 -0.166 - 2TET C43 68 1.710 2.339 0.063 - 2TET C44 69 1.618 2.443 0.036 - 2TET H20 70 1.698 2.653 0.290 - 2TET H21 71 1.872 2.484 0.326 - 2TET H22 72 2.234 2.174 0.248 - 2TET H23 73 2.036 1.754 0.305 - 2TET H24 74 2.203 1.720 0.265 - 2TET H25 75 2.103 1.771 0.141 - 2TET H26 76 1.887 1.918 0.234 - 2TET H27 77 1.748 2.107 0.170 - 2TET H28 78 2.194 2.396 0.395 - 2TET H29 79 2.283 2.627 0.390 - 2TET H30 80 2.253 2.762 0.191 - 2TET H31 81 2.046 2.435 0.000 - 2TET H32 82 2.210 2.778 -0.034 - 2TET H33 83 1.938 2.666 -0.038 - 2TET H34 84 2.166 2.528 -0.197 - 2TET H35 85 2.328 2.578 -0.146 - 2TET H36 86 2.234 2.674 -0.258 - 2TET H37 87 1.720 2.258 -0.008 - 2TET H38 88 1.539 2.429 -0.037 - 3TET C45 89 1.976 2.802 -0.186 - 3TET O5 90 2.059 2.871 -0.234 - 3TET C46 91 1.838 2.821 -0.231 - 3TET C47 92 1.806 2.932 -0.306 - 3TET C48 93 1.671 2.959 -0.342 - 3TET C49 94 1.565 2.875 -0.315 - 3TET C50 95 1.426 2.892 -0.369 - 3TET C51 96 1.389 2.939 -0.501 - 3TET C52 97 1.249 2.962 -0.528 - 3TET C53 98 1.148 2.931 -0.436 - 3TET O6 99 1.021 2.962 -0.484 - 3TET C54 100 0.920 2.981 -0.385 - 3TET C55 101 1.183 2.885 -0.309 - 3TET C56 102 1.315 2.862 -0.282 - 3TET C57 103 1.493 2.955 -0.612 - 3TET C58 104 1.584 2.856 -0.640 - 3TET C59 105 1.660 2.861 -0.751 - 3TET C60 106 1.649 2.974 -0.836 - 3TET C61 107 1.564 3.082 -0.811 - 3TET C62 108 1.485 3.073 -0.695 - 3TET C63 109 1.564 3.198 -0.905 - 3TET N3 110 1.542 3.321 -0.835 - 3TET C64 111 1.457 3.187 -1.016 - 3TET C65 112 1.596 2.768 -0.234 - 3TET C66 113 1.728 2.738 -0.193 - 3TET H39 114 1.878 3.003 -0.346 - 3TET H40 115 1.647 3.047 -0.401 - 3TET H41 116 1.212 2.988 -0.626 - 3TET H42 117 0.890 2.887 -0.336 - 3TET H43 118 0.834 3.032 -0.429 - 3TET H44 119 0.967 3.042 -0.308 - 3TET H45 120 1.110 2.865 -0.231 - 3TET H46 121 1.339 2.817 -0.186 - 3TET H47 122 1.593 2.767 -0.579 - 3TET H48 123 1.720 2.777 -0.786 - 3TET H49 124 1.720 2.983 -0.917 - 3TET H50 125 1.420 3.155 -0.666 - 3TET H51 126 1.660 3.189 -0.957 - 3TET H52 127 1.451 3.334 -0.791 - 3TET H53 128 1.362 3.228 -0.980 - 3TET H54 129 1.457 3.082 -1.044 - 3TET H55 130 1.480 3.242 -1.108 - 3TET H56 131 1.518 2.703 -0.197 - 3TET H57 132 1.752 2.646 -0.142 - 4TET C67 133 1.639 3.425 -0.836 - 4TET O7 134 1.740 3.415 -0.904 - 4TET C68 135 1.613 3.544 -0.758 - 4TET C69 136 1.683 3.658 -0.784 - 4TET C70 137 1.653 3.778 -0.722 - 4TET C71 138 1.545 3.786 -0.627 - 4TET C72 139 1.512 3.912 -0.559 - 4TET C73 140 1.382 3.967 -0.539 - 4TET C74 141 1.368 4.099 -0.483 - 4TET C75 142 1.482 4.172 -0.444 - 4TET O8 143 1.470 4.295 -0.383 - 4TET C76 144 1.582 4.369 -0.331 - 4TET C77 145 1.610 4.121 -0.468 - 4TET C78 146 1.624 3.990 -0.520 - 4TET C79 147 1.258 3.902 -0.583 - 4TET C80 148 1.152 3.893 -0.492 - 4TET C81 149 1.034 3.828 -0.530 - 4TET C82 150 1.011 3.782 -0.655 - 4TET C83 151 1.115 3.788 -0.749 - 4TET C84 152 1.234 3.846 -0.711 - 4TET C85 153 1.100 3.724 -0.885 - 4TET N4 154 1.190 3.609 -0.892 - 4TET C86 155 1.131 3.820 -0.997 - 4TET C87 156 1.479 3.664 -0.600 - 4TET C88 157 1.514 3.542 -0.662 - 4TET H58 158 1.772 3.665 -0.846 - 4TET H59 159 1.701 3.872 -0.749 - 4TET H60 160 1.274 4.154 -0.479 - 4TET H61 161 1.645 4.397 -0.415 - 4TET H62 162 1.636 4.312 -0.255 - 4TET H63 163 1.538 4.460 -0.288 - 4TET H64 164 1.699 4.180 -0.449 - 4TET H65 165 1.723 3.947 -0.521 - 4TET H66 166 1.177 3.930 -0.393 - 4TET H67 167 0.957 3.823 -0.453 - 4TET H68 168 0.916 3.740 -0.686 - 4TET H69 169 1.325 3.847 -0.770 - 4TET H70 170 0.997 3.690 -0.893 - 4TET H71 171 1.290 3.627 -0.900 - 4TET H72 172 1.229 3.870 -0.996 - 4TET H73 173 1.063 3.905 -0.987 - 4TET H74 174 1.115 3.775 -1.096 - 4TET H75 175 1.388 3.662 -0.540 - 4TET H76 176 1.459 3.451 -0.643 - 5CAP C89 177 1.764 2.565 1.116 - 5CAP O9 178 1.645 2.595 1.035 - 5CAP H77 179 1.813 2.662 1.126 - 5CAP H78 180 1.832 2.496 1.064 - 5CAP H79 181 1.738 2.525 1.214 - 6CAP C90 182 0.843 3.393 -0.663 - 6CAP C91 183 0.998 3.382 -0.682 - 6CAP C92 184 1.036 3.236 -0.722 - 6CAP C93 185 1.066 3.419 -0.550 - 6CAP O10 186 1.033 3.476 -0.783 - 6CAP C94 187 1.165 3.500 -0.816 - 6CAP O11 188 1.260 3.423 -0.798 - 6CAP H80 189 0.804 3.325 -0.587 - 6CAP H81 190 0.800 3.365 -0.760 - 6CAP H82 191 0.814 3.493 -0.630 - 6CAP H83 192 1.138 3.213 -0.692 - 6CAP H84 193 1.028 3.239 -0.831 - 6CAP H85 194 0.977 3.160 -0.670 - 6CAP H86 195 1.034 3.360 -0.463 - 6CAP H87 196 1.170 3.390 -0.568 - 6CAP H88 197 1.062 3.526 -0.529 - 4.32499 4.32499 4.32499 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 119600.0 - 197 - 1TET C1 1 1.330 2.505 0.920 - 1TET O1 2 1.357 2.531 1.038 - 1TET C2 3 1.257 2.608 0.849 - 1TET C3 4 1.233 2.604 0.708 - 1TET C4 5 1.177 2.712 0.642 - 1TET C5 6 1.125 2.820 0.713 - 1TET C6 7 1.066 2.937 0.648 - 1TET C7 8 1.117 3.003 0.530 - 1TET C8 9 1.036 3.093 0.462 - 1TET C9 10 0.905 3.127 0.507 - 1TET O2 11 0.823 3.219 0.436 - 1TET C10 12 0.864 3.282 0.313 - 1TET C11 13 0.867 3.082 0.634 - 1TET C12 14 0.946 2.987 0.700 - 1TET C13 15 1.244 2.965 0.474 - 1TET C14 16 1.353 2.955 0.563 - 1TET C15 17 1.481 2.915 0.517 - 1TET C16 18 1.504 2.897 0.378 - 1TET C17 19 1.397 2.905 0.291 - 1TET C18 20 1.266 2.942 0.342 - 1TET C19 21 1.409 2.869 0.142 - 1TET N1 22 1.513 2.767 0.135 - 1TET C20 23 1.461 3.000 0.069 - 1TET C21 24 1.148 2.825 0.852 - 1TET C22 25 1.207 2.720 0.921 - 1TET H1 26 1.278 2.524 0.650 - 1TET H2 27 1.167 2.708 0.534 - 1TET H3 28 1.073 3.139 0.369 - 1TET H4 29 0.954 3.341 0.326 - 1TET H5 30 0.779 3.342 0.281 - 1TET H6 31 0.882 3.205 0.237 - 1TET H7 32 0.779 3.120 0.684 - 1TET H8 33 0.910 2.949 0.796 - 1TET H9 34 1.334 2.966 0.669 - 1TET H10 35 1.556 2.895 0.593 - 1TET H11 36 1.606 2.885 0.346 - 1TET H12 37 1.187 2.968 0.273 - 1TET H13 38 1.316 2.837 0.095 - 1TET H14 39 1.580 2.765 0.211 - 1TET H15 40 1.553 3.037 0.115 - 1TET H16 41 1.383 3.076 0.061 - 1TET H17 42 1.479 2.976 -0.036 - 1TET H18 43 1.111 2.909 0.911 - 1TET H19 44 1.215 2.740 1.027 - 2TET C23 45 1.511 2.655 0.052 - 2TET O3 46 1.421 2.649 -0.030 - 2TET C24 47 1.616 2.554 0.059 - 2TET C25 48 1.703 2.550 0.173 - 2TET C26 49 1.802 2.454 0.181 - 2TET C27 50 1.821 2.360 0.081 - 2TET C28 51 1.922 2.257 0.101 - 2TET C29 52 2.053 2.292 0.158 - 2TET C30 53 2.142 2.185 0.193 - 2TET C31 54 2.104 2.048 0.174 - 2TET O4 55 2.205 1.955 0.214 - 2TET C32 56 2.157 1.823 0.227 - 2TET C33 57 1.977 2.022 0.116 - 2TET C34 58 1.890 2.122 0.082 - 2TET C35 59 2.103 2.426 0.178 - 2TET C36 60 2.163 2.465 0.299 - 2TET C37 61 2.218 2.593 0.318 - 2TET C38 62 2.204 2.690 0.209 - 2TET C39 63 2.149 2.653 0.085 - 2TET C40 64 2.095 2.522 0.072 - 2TET C41 65 2.155 2.750 -0.033 - 2TET N2 66 2.032 2.756 -0.099 - 2TET C42 67 2.256 2.704 -0.140 - 2TET C43 68 1.741 2.357 -0.027 - 2TET C44 69 1.637 2.455 -0.041 - 2TET H20 70 1.693 2.617 0.258 - 2TET H21 71 1.861 2.447 0.272 - 2TET H22 72 2.241 2.213 0.227 - 2TET H23 73 2.122 1.779 0.133 - 2TET H24 74 2.076 1.817 0.301 - 2TET H25 75 2.238 1.759 0.264 - 2TET H26 76 1.946 1.923 0.084 - 2TET H27 77 1.794 2.102 0.034 - 2TET H28 78 2.184 2.398 0.381 - 2TET H29 79 2.260 2.618 0.414 - 2TET H30 80 2.245 2.790 0.225 - 2TET H31 81 2.047 2.493 -0.021 - 2TET H32 82 2.184 2.849 0.004 - 2TET H33 83 1.978 2.670 -0.103 - 2TET H34 84 2.222 2.615 -0.194 - 2TET H35 85 2.350 2.681 -0.091 - 2TET H36 86 2.274 2.789 -0.207 - 2TET H37 87 1.749 2.284 -0.108 - 2TET H38 88 1.573 2.445 -0.129 - 3TET C45 89 1.988 2.858 -0.179 - 3TET O5 90 2.053 2.962 -0.185 - 3TET C46 91 1.857 2.853 -0.242 - 3TET C47 92 1.800 2.969 -0.295 - 3TET C48 93 1.671 2.965 -0.349 - 3TET C49 94 1.599 2.850 -0.360 - 3TET C50 95 1.462 2.850 -0.414 - 3TET C51 96 1.419 2.892 -0.542 - 3TET C52 97 1.285 2.875 -0.575 - 3TET C53 98 1.187 2.817 -0.493 - 3TET O6 99 1.060 2.802 -0.552 - 3TET C54 100 0.953 2.758 -0.471 - 3TET C55 101 1.231 2.772 -0.368 - 3TET C56 102 1.366 2.793 -0.334 - 3TET C57 103 1.499 2.941 -0.658 - 3TET C58 104 1.629 2.881 -0.675 - 3TET C59 105 1.718 2.929 -0.777 - 3TET C60 106 1.683 3.038 -0.854 - 3TET C61 107 1.556 3.097 -0.837 - 3TET C62 108 1.466 3.044 -0.743 - 3TET C63 109 1.518 3.221 -0.915 - 3TET N3 110 1.516 3.338 -0.830 - 3TET C64 111 1.379 3.199 -0.983 - 3TET C65 112 1.655 2.732 -0.314 - 3TET C66 113 1.782 2.737 -0.249 - 3TET H39 114 1.855 3.061 -0.281 - 3TET H40 115 1.628 3.058 -0.386 - 3TET H41 116 1.258 2.912 -0.673 - 3TET H42 117 0.956 2.649 -0.467 - 3TET H43 118 0.861 2.787 -0.523 - 3TET H44 119 0.952 2.806 -0.373 - 3TET H45 120 1.158 2.735 -0.297 - 3TET H46 121 1.389 2.776 -0.229 - 3TET H47 122 1.654 2.791 -0.619 - 3TET H48 123 1.817 2.885 -0.791 - 3TET H49 124 1.741 3.080 -0.934 - 3TET H50 125 1.371 3.095 -0.733 - 3TET H51 126 1.600 3.232 -0.985 - 3TET H52 127 1.461 3.330 -0.745 - 3TET H53 128 1.353 3.285 -1.046 - 3TET H54 129 1.308 3.198 -0.901 - 3TET H55 130 1.373 3.112 -1.050 - 3TET H56 131 1.603 2.638 -0.322 - 3TET H57 132 1.817 2.644 -0.208 - 4TET C67 133 1.522 3.466 -0.884 - 4TET O7 134 1.553 3.476 -0.997 - 4TET C68 135 1.465 3.578 -0.810 - 4TET C69 136 1.413 3.689 -0.881 - 4TET C70 137 1.386 3.809 -0.817 - 4TET C71 138 1.402 3.819 -0.680 - 4TET C72 139 1.384 3.946 -0.610 - 4TET C73 140 1.310 3.957 -0.485 - 4TET C74 141 1.284 4.080 -0.431 - 4TET C75 142 1.338 4.192 -0.489 - 4TET O8 143 1.300 4.308 -0.432 - 4TET C76 144 1.312 4.429 -0.517 - 4TET C77 145 1.424 4.179 -0.607 - 4TET C78 146 1.447 4.056 -0.668 - 4TET C79 147 1.245 3.843 -0.420 - 4TET C80 148 1.250 3.835 -0.278 - 4TET C81 149 1.182 3.734 -0.211 - 4TET C82 150 1.099 3.649 -0.284 - 4TET C83 151 1.081 3.660 -0.419 - 4TET C84 152 1.154 3.759 -0.486 - 4TET C85 153 1.005 3.556 -0.495 - 4TET N4 154 1.090 3.473 -0.569 - 4TET C86 155 0.900 3.613 -0.585 - 4TET C87 156 1.449 3.703 -0.607 - 4TET C88 157 1.479 3.587 -0.670 - 4TET H58 158 1.397 3.681 -0.988 - 4TET H59 159 1.351 3.892 -0.878 - 4TET H60 160 1.214 4.091 -0.348 - 4TET H61 161 1.233 4.499 -0.491 - 4TET H62 162 1.309 4.400 -0.623 - 4TET H63 163 1.406 4.480 -0.492 - 4TET H64 164 1.469 4.269 -0.648 - 4TET H65 165 1.511 4.048 -0.756 - 4TET H66 166 1.317 3.900 -0.222 - 4TET H67 167 1.185 3.716 -0.104 - 4TET H68 168 1.037 3.580 -0.228 - 4TET H69 169 1.142 3.774 -0.593 - 4TET H70 170 0.945 3.491 -0.430 - 4TET H71 171 1.112 3.496 -0.666 - 4TET H72 172 0.844 3.698 -0.545 - 4TET H73 173 0.819 3.544 -0.608 - 4TET H74 174 0.944 3.651 -0.678 - 4TET H75 175 1.467 3.707 -0.500 - 4TET H76 176 1.528 3.500 -0.626 - 5CAP C89 177 1.438 2.293 0.925 - 5CAP O9 178 1.355 2.387 0.858 - 5CAP H77 179 1.394 2.277 1.024 - 5CAP H78 180 1.545 2.312 0.937 - 5CAP H79 181 1.426 2.198 0.872 - 6CAP C90 182 1.300 3.318 -0.176 - 6CAP C91 183 1.265 3.269 -0.313 - 6CAP C92 184 1.173 3.150 -0.302 - 6CAP C93 185 1.400 3.211 -0.377 - 6CAP O10 186 1.196 3.379 -0.380 - 6CAP C94 187 1.164 3.373 -0.513 - 6CAP O11 188 1.217 3.304 -0.598 - 6CAP H80 189 1.345 3.237 -0.119 - 6CAP H81 190 1.212 3.352 -0.121 - 6CAP H82 191 1.365 3.404 -0.193 - 6CAP H83 192 1.079 3.178 -0.253 - 6CAP H84 193 1.220 3.069 -0.246 - 6CAP H85 194 1.151 3.106 -0.400 - 6CAP H86 195 1.465 3.298 -0.394 - 6CAP H87 196 1.445 3.141 -0.306 - 6CAP H88 197 1.387 3.159 -0.473 - 4.32688 4.32688 4.32688 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120200.0 - 197 - 1TET C1 1 1.503 2.731 1.010 - 1TET O1 2 1.493 2.755 1.131 - 1TET C2 3 1.419 2.813 0.913 - 1TET C3 4 1.420 2.773 0.779 - 1TET C4 5 1.353 2.850 0.677 - 1TET C5 6 1.284 2.971 0.709 - 1TET C6 7 1.209 3.048 0.610 - 1TET C7 8 1.262 3.078 0.479 - 1TET C8 9 1.179 3.145 0.388 - 1TET C9 10 1.057 3.202 0.429 - 1TET O2 11 0.991 3.285 0.339 - 1TET C10 12 0.848 3.304 0.341 - 1TET C11 13 1.017 3.177 0.558 - 1TET C12 14 1.092 3.110 0.652 - 1TET C13 15 1.406 3.057 0.440 - 1TET C14 16 1.520 3.087 0.521 - 1TET C15 17 1.648 3.062 0.483 - 1TET C16 18 1.669 3.009 0.358 - 1TET C17 19 1.564 2.981 0.274 - 1TET C18 20 1.433 3.002 0.315 - 1TET C19 21 1.578 2.919 0.137 - 1TET N1 22 1.648 2.792 0.147 - 1TET C20 23 1.654 3.016 0.042 - 1TET C21 24 1.279 2.999 0.849 - 1TET C22 25 1.344 2.923 0.948 - 1TET H1 26 1.474 2.686 0.746 - 1TET H2 27 1.367 2.825 0.573 - 1TET H3 28 1.213 3.173 0.290 - 1TET H4 29 0.813 3.395 0.392 - 1TET H5 30 0.803 3.215 0.386 - 1TET H6 31 0.807 3.313 0.239 - 1TET H7 32 0.925 3.218 0.601 - 1TET H8 33 1.046 3.102 0.749 - 1TET H9 34 1.491 3.125 0.617 - 1TET H10 35 1.733 3.089 0.544 - 1TET H11 36 1.771 2.998 0.325 - 1TET H12 37 1.352 2.976 0.246 - 1TET H13 38 1.476 2.900 0.101 - 1TET H14 39 1.732 2.790 0.204 - 1TET H15 40 1.611 3.117 0.040 - 1TET H16 41 1.662 2.986 -0.063 - 1TET H17 42 1.757 3.018 0.080 - 1TET H18 43 1.219 3.084 0.883 - 1TET H19 44 1.341 2.959 1.051 - 2TET C23 45 1.603 2.668 0.103 - 2TET O3 46 1.489 2.668 0.056 - 2TET C24 47 1.687 2.553 0.111 - 2TET C25 48 1.804 2.555 0.186 - 2TET C26 49 1.882 2.442 0.186 - 2TET C27 50 1.858 2.327 0.111 - 2TET C28 51 1.936 2.198 0.123 - 2TET C29 52 2.077 2.197 0.115 - 2TET C30 53 2.143 2.079 0.130 - 2TET C31 54 2.073 1.963 0.148 - 2TET O4 55 2.150 1.856 0.170 - 2TET C32 56 2.094 1.722 0.202 - 2TET C33 57 1.936 1.954 0.142 - 2TET C34 58 1.868 2.076 0.133 - 2TET C35 59 2.160 2.321 0.089 - 2TET C36 60 2.245 2.380 0.183 - 2TET C37 61 2.313 2.491 0.146 - 2TET C38 62 2.299 2.552 0.020 - 2TET C39 63 2.202 2.504 -0.069 - 2TET C40 64 2.135 2.388 -0.033 - 2TET C41 65 2.188 2.572 -0.205 - 2TET N2 66 2.048 2.611 -0.212 - 2TET C42 67 2.221 2.477 -0.331 - 2TET C43 68 1.737 2.327 0.036 - 2TET C44 69 1.651 2.436 0.038 - 2TET H20 70 1.827 2.644 0.245 - 2TET H21 71 1.966 2.443 0.255 - 2TET H22 72 2.250 2.067 0.141 - 2TET H23 73 2.027 1.688 0.122 - 2TET H24 74 2.039 1.730 0.296 - 2TET H25 75 2.176 1.652 0.214 - 2TET H26 76 1.888 1.857 0.156 - 2TET H27 77 1.760 2.069 0.148 - 2TET H28 78 2.260 2.348 0.286 - 2TET H29 79 2.385 2.531 0.217 - 2TET H30 80 2.357 2.640 -0.004 - 2TET H31 81 2.056 2.350 -0.097 - 2TET H32 82 2.253 2.659 -0.214 - 2TET H33 83 1.985 2.531 -0.215 - 2TET H34 84 2.166 2.381 -0.327 - 2TET H35 85 2.329 2.461 -0.327 - 2TET H36 86 2.206 2.532 -0.424 - 2TET H37 87 1.706 2.238 -0.019 - 2TET H38 88 1.565 2.421 -0.027 - 3TET C45 89 2.006 2.740 -0.222 - 3TET O5 90 2.087 2.830 -0.221 - 3TET C46 91 1.863 2.768 -0.248 - 3TET C47 92 1.827 2.887 -0.316 - 3TET C48 93 1.696 2.913 -0.341 - 3TET C49 94 1.592 2.825 -0.308 - 3TET C50 95 1.447 2.846 -0.339 - 3TET C51 96 1.394 2.913 -0.462 - 3TET C52 97 1.259 2.935 -0.482 - 3TET C53 98 1.172 2.893 -0.383 - 3TET O6 99 1.042 2.937 -0.399 - 3TET C54 100 0.967 2.967 -0.283 - 3TET C55 101 1.214 2.816 -0.272 - 3TET C56 102 1.350 2.802 -0.248 - 3TET C57 103 1.488 2.953 -0.570 - 3TET C58 104 1.580 2.862 -0.625 - 3TET C59 105 1.656 2.894 -0.738 - 3TET C60 106 1.639 3.019 -0.796 - 3TET C61 107 1.554 3.115 -0.740 - 3TET C62 108 1.480 3.075 -0.629 - 3TET C63 109 1.541 3.253 -0.805 - 3TET N3 110 1.497 3.352 -0.706 - 3TET C64 111 1.448 3.242 -0.923 - 3TET C65 112 1.630 2.703 -0.248 - 3TET C66 113 1.766 2.675 -0.212 - 3TET H39 114 1.901 2.961 -0.341 - 3TET H40 115 1.674 3.010 -0.387 - 3TET H41 116 1.222 2.992 -0.568 - 3TET H42 117 0.915 2.877 -0.249 - 3TET H43 118 0.899 3.050 -0.308 - 3TET H44 119 1.035 3.002 -0.205 - 3TET H45 120 1.138 2.775 -0.207 - 3TET H46 121 1.381 2.750 -0.157 - 3TET H47 122 1.592 2.765 -0.577 - 3TET H48 123 1.710 2.810 -0.778 - 3TET H49 124 1.695 3.047 -0.885 - 3TET H50 125 1.416 3.148 -0.579 - 3TET H51 126 1.641 3.277 -0.842 - 3TET H52 127 1.406 3.344 -0.662 - 3TET H53 128 1.413 3.339 -0.960 - 3TET H54 129 1.361 3.177 -0.910 - 3TET H55 130 1.504 3.201 -1.007 - 3TET H56 131 1.552 2.634 -0.218 - 3TET H57 132 1.793 2.580 -0.167 - 4TET C67 133 1.572 3.454 -0.649 - 4TET O7 134 1.687 3.472 -0.692 - 4TET C68 135 1.509 3.546 -0.556 - 4TET C69 136 1.559 3.680 -0.541 - 4TET C70 137 1.491 3.764 -0.450 - 4TET C71 138 1.369 3.729 -0.385 - 4TET C72 139 1.292 3.829 -0.314 - 4TET C73 140 1.152 3.843 -0.320 - 4TET C74 141 1.086 3.938 -0.246 - 4TET C75 142 1.158 4.028 -0.162 - 4TET O8 143 1.087 4.135 -0.111 - 4TET C76 144 1.127 4.188 0.021 - 4TET C77 145 1.301 4.020 -0.153 - 4TET C78 146 1.364 3.918 -0.229 - 4TET C79 147 1.065 3.759 -0.406 - 4TET C80 148 0.946 3.707 -0.359 - 4TET C81 149 0.854 3.647 -0.450 - 4TET C82 150 0.887 3.631 -0.582 - 4TET C83 151 1.011 3.685 -0.632 - 4TET C84 152 1.098 3.748 -0.543 - 4TET C85 153 1.047 3.660 -0.781 - 4TET N4 154 1.151 3.548 -0.784 - 4TET C86 155 1.093 3.790 -0.849 - 4TET C87 156 1.327 3.597 -0.397 - 4TET C88 157 1.397 3.509 -0.479 - 4TET H58 158 1.646 3.719 -0.595 - 4TET H59 159 1.520 3.869 -0.447 - 4TET H60 160 0.978 3.945 -0.250 - 4TET H61 161 1.236 4.196 0.023 - 4TET H62 162 1.099 4.125 0.105 - 4TET H63 163 1.088 4.288 0.036 - 4TET H64 164 1.372 4.088 -0.106 - 4TET H65 165 1.473 3.920 -0.229 - 4TET H66 166 0.923 3.722 -0.254 - 4TET H67 167 0.760 3.616 -0.405 - 4TET H68 168 0.828 3.581 -0.657 - 4TET H69 169 1.185 3.803 -0.575 - 4TET H70 170 0.955 3.624 -0.829 - 4TET H71 171 1.237 3.567 -0.733 - 4TET H72 172 1.016 3.864 -0.866 - 4TET H73 173 1.127 3.764 -0.950 - 4TET H74 174 1.181 3.833 -0.799 - 4TET H75 175 1.235 3.566 -0.350 - 4TET H76 176 1.360 3.406 -0.482 - 5CAP C89 177 1.672 2.581 1.061 - 5CAP O9 178 1.588 2.644 0.958 - 5CAP H77 179 1.728 2.658 1.114 - 5CAP H78 180 1.744 2.514 1.015 - 5CAP H79 181 1.612 2.526 1.135 - 6CAP C90 182 0.779 3.260 -0.775 - 6CAP C91 183 0.926 3.265 -0.737 - 6CAP C92 184 0.981 3.143 -0.813 - 6CAP C93 185 0.935 3.240 -0.583 - 6CAP O10 186 0.988 3.389 -0.778 - 6CAP C94 187 1.117 3.422 -0.766 - 6CAP O11 188 1.206 3.345 -0.727 - 6CAP H80 189 0.725 3.337 -0.721 - 6CAP H81 190 0.736 3.162 -0.755 - 6CAP H82 191 0.781 3.288 -0.881 - 6CAP H83 192 0.976 3.158 -0.920 - 6CAP H84 193 0.923 3.055 -0.782 - 6CAP H85 194 1.085 3.119 -0.790 - 6CAP H86 195 0.850 3.178 -0.554 - 6CAP H87 196 1.027 3.189 -0.552 - 6CAP H88 197 0.933 3.338 -0.535 - 4.31110 4.31110 4.31110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120400.0 - 197 - 1TET C1 1 1.464 2.796 1.065 - 1TET O1 2 1.426 2.837 1.177 - 1TET C2 3 1.411 2.859 0.945 - 1TET C3 4 1.425 2.798 0.817 - 1TET C4 5 1.378 2.858 0.700 - 1TET C5 6 1.318 2.986 0.710 - 1TET C6 7 1.268 3.060 0.589 - 1TET C7 8 1.335 3.085 0.468 - 1TET C8 9 1.266 3.159 0.370 - 1TET C9 10 1.139 3.211 0.387 - 1TET O2 11 1.081 3.282 0.279 - 1TET C10 12 0.957 3.355 0.302 - 1TET C11 13 1.075 3.181 0.505 - 1TET C12 14 1.133 3.097 0.600 - 1TET C13 15 1.475 3.051 0.444 - 1TET C14 16 1.577 3.041 0.547 - 1TET C15 17 1.712 3.022 0.508 - 1TET C16 18 1.750 3.008 0.381 - 1TET C17 19 1.657 3.011 0.279 - 1TET C18 20 1.516 3.031 0.311 - 1TET C19 21 1.694 3.008 0.132 - 1TET N1 22 1.741 2.876 0.097 - 1TET C20 23 1.797 3.114 0.093 - 1TET C21 24 1.298 3.045 0.837 - 1TET C22 25 1.343 2.984 0.949 - 1TET H1 26 1.479 2.704 0.809 - 1TET H2 27 1.387 2.812 0.603 - 1TET H3 28 1.309 3.192 0.277 - 1TET H4 29 0.929 3.418 0.217 - 1TET H5 30 0.959 3.420 0.389 - 1TET H6 31 0.874 3.284 0.311 - 1TET H7 32 0.968 3.198 0.515 - 1TET H8 33 1.075 3.069 0.687 - 1TET H9 34 1.553 3.065 0.650 - 1TET H10 35 1.782 3.009 0.590 - 1TET H11 36 1.850 2.981 0.351 - 1TET H12 37 1.447 3.038 0.228 - 1TET H13 38 1.606 3.030 0.071 - 1TET H14 39 1.839 2.851 0.113 - 1TET H15 40 1.772 3.219 0.115 - 1TET H16 41 1.826 3.093 -0.010 - 1TET H17 42 1.887 3.095 0.151 - 1TET H18 43 1.241 3.137 0.842 - 1TET H19 44 1.329 3.038 1.043 - 2TET C23 45 1.654 2.773 0.058 - 2TET O3 46 1.539 2.800 0.033 - 2TET C24 47 1.696 2.630 0.067 - 2TET C25 48 1.819 2.593 0.136 - 2TET C26 49 1.850 2.456 0.156 - 2TET C27 50 1.775 2.357 0.085 - 2TET C28 51 1.816 2.213 0.088 - 2TET C29 52 1.947 2.175 0.067 - 2TET C30 53 1.979 2.037 0.078 - 2TET C31 54 1.874 1.943 0.106 - 2TET O4 55 1.890 1.809 0.134 - 2TET C32 56 2.028 1.772 0.155 - 2TET C33 57 1.742 1.982 0.109 - 2TET C34 58 1.713 2.118 0.106 - 2TET C35 59 2.057 2.267 0.046 - 2TET C36 60 2.166 2.263 0.127 - 2TET C37 61 2.271 2.353 0.107 - 2TET C38 62 2.273 2.439 -0.000 - 2TET C39 63 2.162 2.451 -0.080 - 2TET C40 64 2.056 2.362 -0.063 - 2TET C41 65 2.164 2.547 -0.197 - 2TET N2 66 2.036 2.594 -0.233 - 2TET C42 67 2.233 2.490 -0.317 - 2TET C43 68 1.661 2.399 0.020 - 2TET C44 69 1.619 2.527 0.009 - 2TET H20 70 1.879 2.675 0.172 - 2TET H21 71 1.943 2.435 0.206 - 2TET H22 72 2.084 2.012 0.061 - 2TET H23 73 2.071 1.825 0.240 - 2TET H24 74 2.095 1.796 0.071 - 2TET H25 75 2.047 1.664 0.156 - 2TET H26 76 1.656 1.917 0.119 - 2TET H27 77 1.611 2.153 0.111 - 2TET H28 78 2.172 2.199 0.214 - 2TET H29 79 2.359 2.358 0.171 - 2TET H30 80 2.357 2.505 -0.020 - 2TET H31 81 1.972 2.362 -0.132 - 2TET H32 82 2.219 2.639 -0.175 - 2TET H33 83 1.995 2.554 -0.317 - 2TET H34 84 2.181 2.401 -0.353 - 2TET H35 85 2.336 2.461 -0.293 - 2TET H36 86 2.229 2.567 -0.395 - 2TET H37 87 1.601 2.326 -0.033 - 2TET H38 88 1.521 2.549 -0.035 - 3TET C45 89 1.967 2.701 -0.176 - 3TET O5 90 2.015 2.758 -0.080 - 3TET C46 91 1.834 2.737 -0.229 - 3TET C47 92 1.800 2.874 -0.245 - 3TET C48 93 1.678 2.912 -0.308 - 3TET C49 94 1.581 2.817 -0.337 - 3TET C50 95 1.442 2.851 -0.372 - 3TET C51 96 1.407 2.918 -0.491 - 3TET C52 97 1.276 2.932 -0.521 - 3TET C53 98 1.178 2.887 -0.434 - 3TET O6 99 1.050 2.893 -0.489 - 3TET C54 100 0.949 2.816 -0.425 - 3TET C55 101 1.213 2.823 -0.313 - 3TET C56 102 1.344 2.808 -0.278 - 3TET C57 103 1.507 2.974 -0.591 - 3TET C58 104 1.625 2.900 -0.615 - 3TET C59 105 1.713 2.941 -0.714 - 3TET C60 106 1.694 3.058 -0.787 - 3TET C61 107 1.580 3.136 -0.758 - 3TET C62 108 1.485 3.091 -0.664 - 3TET C63 109 1.557 3.271 -0.831 - 3TET N3 110 1.503 3.371 -0.746 - 3TET C64 111 1.455 3.259 -0.941 - 3TET C65 112 1.617 2.678 -0.319 - 3TET C66 113 1.739 2.639 -0.270 - 3TET H39 114 1.858 2.955 -0.202 - 3TET H40 115 1.651 3.016 -0.318 - 3TET H41 116 1.244 2.972 -0.617 - 3TET H42 117 0.854 2.826 -0.477 - 3TET H43 118 0.935 2.859 -0.326 - 3TET H44 119 0.978 2.711 -0.418 - 3TET H45 120 1.139 2.782 -0.245 - 3TET H46 121 1.374 2.750 -0.191 - 3TET H47 122 1.651 2.803 -0.576 - 3TET H48 123 1.800 2.879 -0.737 - 3TET H49 124 1.767 3.085 -0.862 - 3TET H50 125 1.397 3.153 -0.644 - 3TET H51 126 1.654 3.301 -0.875 - 3TET H52 127 1.405 3.368 -0.717 - 3TET H53 128 1.438 3.352 -0.995 - 3TET H54 129 1.360 3.222 -0.900 - 3TET H55 130 1.488 3.191 -1.019 - 3TET H56 131 1.548 2.598 -0.341 - 3TET H57 132 1.768 2.535 -0.271 - 4TET C67 133 1.577 3.460 -0.673 - 4TET O7 134 1.699 3.467 -0.692 - 4TET C68 135 1.518 3.551 -0.571 - 4TET C69 136 1.564 3.680 -0.551 - 4TET C70 137 1.488 3.765 -0.461 - 4TET C71 138 1.375 3.723 -0.389 - 4TET C72 139 1.306 3.801 -0.284 - 4TET C73 140 1.165 3.822 -0.287 - 4TET C74 141 1.114 3.916 -0.193 - 4TET C75 142 1.196 3.979 -0.101 - 4TET O8 143 1.156 4.082 -0.014 - 4TET C76 144 1.031 4.154 -0.043 - 4TET C77 145 1.332 3.941 -0.088 - 4TET C78 146 1.385 3.859 -0.185 - 4TET C79 147 1.066 3.755 -0.370 - 4TET C80 148 0.963 3.679 -0.309 - 4TET C81 149 0.870 3.611 -0.378 - 4TET C82 150 0.873 3.610 -0.517 - 4TET C83 151 0.977 3.675 -0.585 - 4TET C84 152 1.073 3.751 -0.510 - 4TET C85 153 0.994 3.658 -0.735 - 4TET N4 154 1.098 3.561 -0.754 - 4TET C86 155 1.036 3.789 -0.807 - 4TET C87 156 1.330 3.588 -0.417 - 4TET C88 157 1.395 3.510 -0.508 - 4TET H58 158 1.648 3.717 -0.608 - 4TET H59 159 1.536 3.860 -0.436 - 4TET H60 160 1.009 3.946 -0.191 - 4TET H61 161 0.947 4.083 -0.048 - 4TET H62 162 1.043 4.216 -0.131 - 4TET H63 163 1.007 4.224 0.037 - 4TET H64 164 1.392 3.984 -0.008 - 4TET H65 165 1.488 3.826 -0.177 - 4TET H66 166 0.969 3.668 -0.201 - 4TET H67 167 0.793 3.555 -0.326 - 4TET H68 168 0.796 3.553 -0.568 - 4TET H69 169 1.158 3.805 -0.553 - 4TET H70 170 0.897 3.628 -0.774 - 4TET H71 171 1.190 3.605 -0.770 - 4TET H72 172 0.972 3.871 -0.775 - 4TET H73 173 1.024 3.768 -0.914 - 4TET H74 174 1.136 3.820 -0.774 - 4TET H75 175 1.255 3.541 -0.354 - 4TET H76 176 1.346 3.414 -0.526 - 5CAP C89 177 1.577 2.611 1.156 - 5CAP O9 178 1.551 2.695 1.041 - 5CAP H77 179 1.614 2.671 1.240 - 5CAP H78 180 1.655 2.541 1.124 - 5CAP H79 181 1.490 2.551 1.182 - 6CAP C90 182 0.823 3.213 -0.618 - 6CAP C91 183 0.969 3.237 -0.651 - 6CAP C92 184 1.021 3.123 -0.746 - 6CAP C93 185 1.053 3.231 -0.520 - 6CAP O10 186 0.975 3.365 -0.717 - 6CAP C94 187 1.093 3.424 -0.740 - 6CAP O11 188 1.205 3.371 -0.746 - 6CAP H80 189 0.799 3.114 -0.575 - 6CAP H81 190 0.763 3.227 -0.709 - 6CAP H82 191 0.782 3.291 -0.555 - 6CAP H83 192 0.969 3.154 -0.837 - 6CAP H84 193 0.987 3.025 -0.714 - 6CAP H85 194 1.129 3.129 -0.756 - 6CAP H86 195 1.155 3.202 -0.547 - 6CAP H87 196 1.056 3.332 -0.478 - 6CAP H88 197 1.016 3.168 -0.439 - 4.31632 4.31632 4.31632 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 121800.0 - 197 - 1TET C1 1 1.502 3.249 0.784 - 1TET O1 2 1.517 3.311 0.889 - 1TET C2 3 1.550 3.306 0.659 - 1TET C3 4 1.533 3.242 0.536 - 1TET C4 5 1.578 3.296 0.413 - 1TET C5 6 1.638 3.421 0.408 - 1TET C6 7 1.663 3.492 0.283 - 1TET C7 8 1.747 3.434 0.187 - 1TET C8 9 1.759 3.499 0.065 - 1TET C9 10 1.693 3.624 0.034 - 1TET O2 11 1.697 3.701 -0.080 - 1TET C10 12 1.796 3.657 -0.176 - 1TET C11 13 1.619 3.681 0.139 - 1TET C12 14 1.601 3.619 0.261 - 1TET C13 15 1.834 3.316 0.201 - 1TET C14 16 1.906 3.291 0.319 - 1TET C15 17 1.993 3.180 0.333 - 1TET C16 18 1.998 3.090 0.219 - 1TET C17 19 1.917 3.109 0.109 - 1TET C18 20 1.837 3.216 0.102 - 1TET C19 21 1.920 3.015 -0.011 - 1TET N1 22 1.878 2.883 0.037 - 1TET C20 23 2.058 3.012 -0.074 - 1TET C21 24 1.648 3.492 0.537 - 1TET C22 25 1.611 3.433 0.655 - 1TET H1 26 1.485 3.146 0.536 - 1TET H2 27 1.542 3.246 0.323 - 1TET H3 28 1.822 3.456 -0.013 - 1TET H4 29 1.789 3.715 -0.268 - 1TET H5 30 1.786 3.552 -0.205 - 1TET H6 31 1.898 3.670 -0.141 - 1TET H7 32 1.565 3.774 0.126 - 1TET H8 33 1.529 3.659 0.332 - 1TET H9 34 1.898 3.355 0.405 - 1TET H10 35 2.063 3.170 0.416 - 1TET H11 36 2.066 3.006 0.231 - 1TET H12 37 1.787 3.240 0.008 - 1TET H13 38 1.846 3.050 -0.085 - 1TET H14 39 1.938 2.801 0.021 - 1TET H15 40 2.063 2.943 -0.158 - 1TET H16 41 2.129 2.973 0.000 - 1TET H17 42 2.097 3.112 -0.100 - 1TET H18 43 1.713 3.579 0.534 - 1TET H19 44 1.623 3.483 0.750 - 2TET C23 45 1.748 2.838 0.031 - 2TET O3 46 1.651 2.915 0.023 - 2TET C24 47 1.724 2.697 0.022 - 2TET C25 48 1.794 2.597 0.093 - 2TET C26 49 1.759 2.464 0.092 - 2TET C27 50 1.647 2.420 0.023 - 2TET C28 51 1.606 2.275 0.023 - 2TET C29 52 1.694 2.165 0.018 - 2TET C30 53 1.644 2.037 0.028 - 2TET C31 54 1.508 2.010 0.050 - 2TET O4 55 1.484 1.882 0.093 - 2TET C32 56 1.351 1.841 0.132 - 2TET C33 57 1.416 2.116 0.062 - 2TET C34 58 1.468 2.245 0.046 - 2TET C35 59 1.836 2.179 -0.013 - 2TET C36 60 1.924 2.102 0.063 - 2TET C37 61 2.061 2.110 0.043 - 2TET C38 62 2.113 2.191 -0.060 - 2TET C39 63 2.028 2.270 -0.141 - 2TET C40 64 1.893 2.263 -0.108 - 2TET C41 65 2.095 2.363 -0.244 - 2TET N2 66 1.997 2.444 -0.309 - 2TET C42 67 2.173 2.278 -0.347 - 2TET C43 68 1.565 2.517 -0.044 - 2TET C44 69 1.609 2.647 -0.045 - 2TET H20 70 1.886 2.623 0.147 - 2TET H21 71 1.825 2.392 0.139 - 2TET H22 72 1.714 1.953 0.023 - 2TET H23 73 1.361 1.743 0.181 - 2TET H24 74 1.286 1.828 0.043 - 2TET H25 75 1.302 1.905 0.205 - 2TET H26 76 1.310 2.106 0.088 - 2TET H27 77 1.402 2.329 0.063 - 2TET H28 78 1.885 2.047 0.148 - 2TET H29 79 2.135 2.056 0.101 - 2TET H30 80 2.219 2.196 -0.078 - 2TET H31 81 1.817 2.317 -0.164 - 2TET H32 82 2.172 2.424 -0.198 - 2TET H33 83 1.932 2.393 -0.371 - 2TET H34 84 2.096 2.234 -0.411 - 2TET H35 85 2.235 2.196 -0.308 - 2TET H36 86 2.236 2.344 -0.408 - 2TET H37 87 1.471 2.499 -0.095 - 2TET H38 88 1.541 2.719 -0.089 - 3TET C45 89 1.952 2.567 -0.266 - 3TET O5 90 2.009 2.633 -0.182 - 3TET C46 91 1.822 2.625 -0.312 - 3TET C47 92 1.792 2.761 -0.295 - 3TET C48 93 1.669 2.815 -0.331 - 3TET C49 94 1.576 2.736 -0.397 - 3TET C50 95 1.434 2.773 -0.430 - 3TET C51 96 1.399 2.892 -0.510 - 3TET C52 97 1.258 2.916 -0.524 - 3TET C53 98 1.165 2.829 -0.477 - 3TET O6 99 1.031 2.860 -0.499 - 3TET C54 100 0.961 2.767 -0.581 - 3TET C55 101 1.201 2.713 -0.409 - 3TET C56 102 1.335 2.688 -0.386 - 3TET C57 103 1.494 2.992 -0.559 - 3TET C58 104 1.615 2.953 -0.620 - 3TET C59 105 1.700 3.048 -0.678 - 3TET C60 106 1.662 3.182 -0.678 - 3TET C61 107 1.541 3.229 -0.619 - 3TET C62 108 1.459 3.132 -0.556 - 3TET C63 109 1.508 3.379 -0.626 - 3TET N3 110 1.428 3.429 -0.515 - 3TET C64 111 1.434 3.410 -0.750 - 3TET C65 112 1.611 2.604 -0.432 - 3TET C66 113 1.734 2.543 -0.389 - 3TET H39 114 1.861 2.825 -0.241 - 3TET H40 115 1.644 2.920 -0.310 - 3TET H41 116 1.214 3.003 -0.573 - 3TET H42 117 0.891 2.827 -0.640 - 3TET H43 118 0.909 2.693 -0.519 - 3TET H44 119 1.029 2.722 -0.652 - 3TET H45 120 1.126 2.637 -0.386 - 3TET H46 121 1.368 2.594 -0.340 - 3TET H47 122 1.656 2.853 -0.626 - 3TET H48 123 1.796 3.027 -0.723 - 3TET H49 124 1.729 3.252 -0.725 - 3TET H50 125 1.368 3.164 -0.507 - 3TET H51 126 1.601 3.437 -0.631 - 3TET H52 127 1.327 3.436 -0.528 - 3TET H53 128 1.337 3.359 -0.747 - 3TET H54 129 1.488 3.371 -0.836 - 3TET H55 130 1.434 3.519 -0.759 - 3TET H56 131 1.551 2.535 -0.492 - 3TET H57 132 1.751 2.439 -0.412 - 4TET C67 133 1.486 3.472 -0.399 - 4TET O7 134 1.605 3.467 -0.376 - 4TET C68 135 1.391 3.508 -0.289 - 4TET C69 136 1.259 3.546 -0.309 - 4TET C70 137 1.173 3.577 -0.202 - 4TET C71 138 1.225 3.587 -0.071 - 4TET C72 139 1.138 3.619 0.043 - 4TET C73 140 1.036 3.524 0.081 - 4TET C74 141 0.957 3.554 0.193 - 4TET C75 142 0.977 3.670 0.267 - 4TET O8 143 0.890 3.688 0.372 - 4TET C76 144 0.890 3.811 0.444 - 4TET C77 145 1.089 3.748 0.241 - 4TET C78 146 1.166 3.726 0.126 - 4TET C79 147 1.019 3.394 0.016 - 4TET C80 148 1.060 3.275 0.090 - 4TET C81 149 1.052 3.144 0.031 - 4TET C82 150 0.997 3.136 -0.103 - 4TET C83 151 0.949 3.252 -0.165 - 4TET C84 152 0.955 3.374 -0.103 - 4TET C85 153 0.904 3.244 -0.312 - 4TET N4 154 1.007 3.305 -0.391 - 4TET C86 155 0.766 3.302 -0.335 - 4TET C87 156 1.356 3.548 -0.048 - 4TET C88 157 1.437 3.511 -0.154 - 4TET H58 158 1.216 3.550 -0.409 - 4TET H59 159 1.070 3.611 -0.214 - 4TET H60 160 0.870 3.489 0.201 - 4TET H61 161 0.972 3.829 0.514 - 4TET H62 162 0.795 3.823 0.497 - 4TET H63 163 0.896 3.887 0.365 - 4TET H64 164 1.110 3.839 0.296 - 4TET H65 165 1.249 3.788 0.094 - 4TET H66 166 1.116 3.266 0.182 - 4TET H67 167 1.083 3.055 0.085 - 4TET H68 168 0.992 3.036 -0.147 - 4TET H69 169 0.918 3.459 -0.158 - 4TET H70 170 0.897 3.138 -0.339 - 4TET H71 171 1.085 3.352 -0.346 - 4TET H72 172 0.756 3.408 -0.314 - 4TET H73 173 0.693 3.252 -0.271 - 4TET H74 174 0.731 3.285 -0.437 - 4TET H75 175 1.387 3.553 0.056 - 4TET H76 176 1.540 3.485 -0.132 - 5CAP C89 177 1.443 3.047 0.911 - 5CAP O9 178 1.462 3.115 0.783 - 5CAP H77 179 1.389 2.953 0.896 - 5CAP H78 180 1.388 3.114 0.976 - 5CAP H79 181 1.538 3.032 0.961 - 6CAP C90 182 0.800 3.142 -0.773 - 6CAP C91 183 0.929 3.217 -0.734 - 6CAP C92 184 0.918 3.362 -0.785 - 6CAP C93 185 1.045 3.137 -0.794 - 6CAP O10 186 0.935 3.214 -0.594 - 6CAP C94 187 1.031 3.278 -0.524 - 6CAP O11 188 1.144 3.318 -0.558 - 6CAP H80 189 0.783 3.126 -0.880 - 6CAP H81 190 0.717 3.201 -0.732 - 6CAP H82 191 0.794 3.046 -0.721 - 6CAP H83 192 0.882 3.361 -0.887 - 6CAP H84 193 1.010 3.423 -0.777 - 6CAP H85 194 0.846 3.421 -0.727 - 6CAP H86 195 1.042 3.127 -0.903 - 6CAP H87 196 1.139 3.192 -0.774 - 6CAP H88 197 1.056 3.040 -0.746 - 4.33079 4.33079 4.33079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122200.0 - 197 - 1TET C1 1 0.887 3.385 0.387 - 1TET O1 2 0.978 3.439 0.447 - 1TET C2 3 0.883 3.237 0.387 - 1TET C3 4 0.799 3.163 0.296 - 1TET C4 5 0.797 3.026 0.301 - 1TET C5 6 0.872 2.954 0.394 - 1TET C6 7 0.859 2.801 0.397 - 1TET C7 8 0.961 2.709 0.427 - 1TET C8 9 0.924 2.572 0.429 - 1TET C9 10 0.792 2.522 0.396 - 1TET O2 11 0.746 2.393 0.396 - 1TET C10 12 0.842 2.301 0.442 - 1TET C11 13 0.695 2.619 0.373 - 1TET C12 14 0.731 2.756 0.374 - 1TET C13 15 1.102 2.745 0.451 - 1TET C14 16 1.179 2.679 0.550 - 1TET C15 17 1.309 2.709 0.576 - 1TET C16 18 1.369 2.816 0.500 - 1TET C17 19 1.303 2.884 0.398 - 1TET C18 20 1.168 2.842 0.380 - 1TET C19 21 1.367 2.993 0.308 - 1TET N1 22 1.488 2.942 0.246 - 1TET C20 23 1.413 3.119 0.383 - 1TET C21 24 0.947 3.025 0.487 - 1TET C22 25 0.955 3.163 0.481 - 1TET H1 26 0.738 3.214 0.222 - 1TET H2 27 0.737 2.977 0.225 - 1TET H3 28 1.004 2.503 0.453 - 1TET H4 29 0.929 2.291 0.377 - 1TET H5 30 0.792 2.204 0.453 - 1TET H6 31 0.871 2.320 0.546 - 1TET H7 32 0.593 2.593 0.353 - 1TET H8 33 0.648 2.825 0.376 - 1TET H9 34 1.141 2.600 0.614 - 1TET H10 35 1.366 2.664 0.657 - 1TET H11 36 1.472 2.843 0.521 - 1TET H12 37 1.111 2.887 0.299 - 1TET H13 38 1.297 3.020 0.229 - 1TET H14 39 1.565 2.911 0.305 - 1TET H15 40 1.482 3.089 0.462 - 1TET H16 41 1.324 3.175 0.414 - 1TET H17 42 1.472 3.183 0.318 - 1TET H18 43 0.999 2.977 0.569 - 1TET H19 44 1.019 3.216 0.550 - 2TET C23 45 1.501 2.914 0.111 - 2TET O3 46 1.403 2.918 0.037 - 2TET C24 47 1.627 2.858 0.064 - 2TET C25 48 1.631 2.750 -0.031 - 2TET C26 49 1.750 2.690 -0.059 - 2TET C27 50 1.866 2.735 0.001 - 2TET C28 51 1.989 2.661 -0.026 - 2TET C29 52 2.104 2.718 -0.079 - 2TET C30 53 2.213 2.639 -0.119 - 2TET C31 54 2.209 2.499 -0.113 - 2TET O4 55 2.308 2.412 -0.152 - 2TET C32 56 2.389 2.455 -0.262 - 2TET C33 57 2.099 2.441 -0.053 - 2TET C34 58 1.993 2.516 -0.010 - 2TET C35 59 2.106 2.865 -0.107 - 2TET C36 60 2.200 2.948 -0.044 - 2TET C37 61 2.201 3.086 -0.071 - 2TET C38 62 2.118 3.142 -0.167 - 2TET C39 63 2.033 3.061 -0.240 - 2TET C40 64 2.033 2.922 -0.209 - 2TET C41 65 1.941 3.122 -0.348 - 2TET N2 66 1.819 3.043 -0.355 - 2TET C42 67 2.018 3.138 -0.474 - 2TET C43 68 1.868 2.846 0.089 - 2TET C44 69 1.746 2.903 0.120 - 2TET H20 70 1.540 2.706 -0.071 - 2TET H21 71 1.744 2.595 -0.113 - 2TET H22 72 2.299 2.692 -0.160 - 2TET H23 73 2.341 2.518 -0.337 - 2TET H24 74 2.437 2.363 -0.300 - 2TET H25 75 2.474 2.514 -0.227 - 2TET H26 76 2.087 2.333 -0.060 - 2TET H27 77 1.900 2.467 0.020 - 2TET H28 78 2.263 2.909 0.036 - 2TET H29 79 2.267 3.151 -0.013 - 2TET H30 80 2.106 3.250 -0.174 - 2TET H31 81 1.979 2.853 -0.273 - 2TET H32 82 1.910 3.224 -0.322 - 2TET H33 83 1.820 2.949 -0.318 - 2TET H34 84 2.064 3.046 -0.509 - 2TET H35 85 2.091 3.219 -0.456 - 2TET H36 86 1.951 3.169 -0.555 - 2TET H37 87 1.961 2.887 0.125 - 2TET H38 88 1.757 2.988 0.188 - 3TET C45 89 1.698 3.080 -0.415 - 3TET O5 90 1.688 3.184 -0.475 - 3TET C46 91 1.595 2.980 -0.412 - 3TET C47 92 1.626 2.850 -0.359 - 3TET C48 93 1.525 2.752 -0.381 - 3TET C49 94 1.401 2.775 -0.449 - 3TET C50 95 1.301 2.661 -0.469 - 3TET C51 96 1.162 2.674 -0.458 - 3TET C52 97 1.081 2.558 -0.485 - 3TET C53 98 1.131 2.433 -0.519 - 3TET O6 99 1.038 2.339 -0.559 - 3TET C54 100 1.090 2.213 -0.609 - 3TET C55 101 1.270 2.423 -0.532 - 3TET C56 102 1.349 2.533 -0.503 - 3TET C57 103 1.094 2.800 -0.414 - 3TET C58 104 1.004 2.857 -0.499 - 3TET C59 105 0.943 2.975 -0.459 - 3TET C60 106 0.970 3.036 -0.339 - 3TET C61 107 1.060 2.976 -0.253 - 3TET C62 108 1.120 2.858 -0.289 - 3TET C63 109 1.085 3.040 -0.123 - 3TET N3 110 1.223 3.090 -0.114 - 3TET C64 111 1.061 2.945 0.002 - 3TET C65 112 1.377 2.902 -0.495 - 3TET C66 113 1.469 3.003 -0.475 - 3TET H39 114 1.723 2.823 -0.319 - 3TET H40 115 1.541 2.654 -0.337 - 3TET H41 116 0.975 2.568 -0.466 - 3TET H42 117 1.156 2.166 -0.536 - 3TET H43 118 1.154 2.229 -0.696 - 3TET H44 119 1.009 2.144 -0.633 - 3TET H45 120 1.319 2.330 -0.559 - 3TET H46 121 1.454 2.525 -0.530 - 3TET H47 122 0.988 2.813 -0.597 - 3TET H48 123 0.883 3.032 -0.530 - 3TET H49 124 0.926 3.134 -0.320 - 3TET H50 125 1.190 2.814 -0.218 - 3TET H51 126 1.018 3.127 -0.115 - 3TET H52 127 1.295 3.021 -0.092 - 3TET H53 128 1.104 2.986 0.094 - 3TET H54 129 1.106 2.848 -0.021 - 3TET H55 130 0.954 2.927 0.019 - 3TET H56 131 1.290 2.921 -0.556 - 3TET H57 132 1.451 3.098 -0.524 - 4TET C67 133 1.264 3.220 -0.140 - 4TET O7 134 1.182 3.306 -0.152 - 4TET C68 135 1.404 3.260 -0.130 - 4TET C69 136 1.513 3.171 -0.131 - 4TET C70 137 1.644 3.215 -0.119 - 4TET C71 138 1.672 3.352 -0.106 - 4TET C72 139 1.805 3.408 -0.070 - 4TET C73 140 1.866 3.519 -0.133 - 4TET C74 141 2.002 3.556 -0.098 - 4TET C75 142 2.068 3.493 0.001 - 4TET O8 143 2.199 3.540 0.040 - 4TET C76 144 2.271 3.481 0.146 - 4TET C77 145 2.006 3.383 0.064 - 4TET C78 146 1.881 3.336 0.026 - 4TET C79 147 1.803 3.592 -0.245 - 4TET C80 148 1.792 3.729 -0.235 - 4TET C81 149 1.733 3.809 -0.338 - 4TET C82 150 1.693 3.747 -0.456 - 4TET C83 151 1.712 3.611 -0.476 - 4TET C84 152 1.761 3.532 -0.365 - 4TET C85 153 1.691 3.556 -0.621 - 4TET N4 154 1.593 3.448 -0.611 - 4TET C86 155 1.825 3.508 -0.682 - 4TET C87 156 1.564 3.441 -0.104 - 4TET C88 157 1.435 3.394 -0.114 - 4TET H58 158 1.501 3.063 -0.144 - 4TET H59 159 1.724 3.142 -0.123 - 4TET H60 160 2.048 3.638 -0.151 - 4TET H61 161 2.230 3.518 0.240 - 4TET H62 162 2.375 3.513 0.137 - 4TET H63 163 2.270 3.372 0.151 - 4TET H64 164 2.042 3.318 0.143 - 4TET H65 165 1.835 3.255 0.081 - 4TET H66 166 1.819 3.777 -0.142 - 4TET H67 167 1.710 3.916 -0.333 - 4TET H68 168 1.662 3.805 -0.542 - 4TET H69 169 1.781 3.426 -0.377 - 4TET H70 170 1.655 3.629 -0.693 - 4TET H71 171 1.621 3.387 -0.534 - 4TET H72 172 1.899 3.587 -0.673 - 4TET H73 173 1.804 3.493 -0.788 - 4TET H74 174 1.856 3.418 -0.626 - 4TET H75 175 1.585 3.546 -0.083 - 4TET H76 176 1.354 3.467 -0.106 - 5CAP C89 177 0.803 3.590 0.311 - 5CAP O9 178 0.801 3.450 0.308 - 5CAP H77 179 0.770 3.627 0.409 - 5CAP H78 180 0.727 3.627 0.242 - 5CAP H79 181 0.901 3.630 0.286 - 6CAP C90 182 1.174 3.283 -0.537 - 6CAP C91 183 1.256 3.327 -0.661 - 6CAP C92 184 1.174 3.443 -0.733 - 6CAP C93 185 1.281 3.215 -0.763 - 6CAP O10 186 1.379 3.370 -0.607 - 6CAP C94 187 1.467 3.454 -0.666 - 6CAP O11 188 1.448 3.527 -0.759 - 6CAP H80 189 1.217 3.205 -0.474 - 6CAP H81 190 1.077 3.243 -0.567 - 6CAP H82 191 1.156 3.369 -0.471 - 6CAP H83 192 1.171 3.533 -0.671 - 6CAP H84 193 1.074 3.408 -0.758 - 6CAP H85 194 1.212 3.468 -0.832 - 6CAP H86 195 1.182 3.181 -0.794 - 6CAP H87 196 1.346 3.247 -0.844 - 6CAP H88 197 1.330 3.135 -0.707 - 4.31271 4.31271 4.31271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122400.0 - 197 - 1TET C1 1 1.589 2.849 1.012 - 1TET O1 2 1.578 2.890 1.128 - 1TET C2 3 1.516 2.913 0.901 - 1TET C3 4 1.515 2.861 0.772 - 1TET C4 5 1.443 2.916 0.669 - 1TET C5 6 1.374 3.036 0.688 - 1TET C6 7 1.301 3.101 0.581 - 1TET C7 8 1.359 3.123 0.458 - 1TET C8 9 1.283 3.180 0.356 - 1TET C9 10 1.146 3.208 0.377 - 1TET O2 11 1.068 3.257 0.276 - 1TET C10 12 1.118 3.251 0.144 - 1TET C11 13 1.092 3.200 0.506 - 1TET C12 14 1.167 3.142 0.607 - 1TET C13 15 1.503 3.101 0.423 - 1TET C14 16 1.606 3.139 0.513 - 1TET C15 17 1.746 3.132 0.478 - 1TET C16 18 1.782 3.081 0.353 - 1TET C17 19 1.685 3.046 0.261 - 1TET C18 20 1.553 3.049 0.298 - 1TET C19 21 1.723 2.980 0.127 - 1TET N1 22 1.735 2.840 0.161 - 1TET C20 23 1.850 3.025 0.063 - 1TET C21 24 1.373 3.099 0.818 - 1TET C22 25 1.438 3.036 0.925 - 1TET H1 26 1.563 2.768 0.742 - 1TET H2 27 1.436 2.863 0.573 - 1TET H3 28 1.336 3.190 0.261 - 1TET H4 29 1.194 3.328 0.128 - 1TET H5 30 1.034 3.262 0.074 - 1TET H6 31 1.165 3.154 0.124 - 1TET H7 32 0.990 3.231 0.527 - 1TET H8 33 1.130 3.130 0.709 - 1TET H9 34 1.584 3.190 0.606 - 1TET H10 35 1.821 3.167 0.547 - 1TET H11 36 1.888 3.071 0.334 - 1TET H12 37 1.484 3.017 0.221 - 1TET H13 38 1.642 2.994 0.054 - 1TET H14 39 1.829 2.802 0.170 - 1TET H15 40 1.891 2.958 -0.012 - 1TET H16 41 1.931 3.036 0.136 - 1TET H17 42 1.841 3.121 0.013 - 1TET H18 43 1.322 3.195 0.832 - 1TET H19 44 1.435 3.083 1.022 - 2TET C23 45 1.632 2.745 0.143 - 2TET O3 46 1.522 2.784 0.100 - 2TET C24 47 1.674 2.605 0.138 - 2TET C25 48 1.788 2.560 0.216 - 2TET C26 49 1.827 2.426 0.218 - 2TET C27 50 1.763 2.328 0.144 - 2TET C28 51 1.802 2.184 0.147 - 2TET C29 52 1.937 2.143 0.136 - 2TET C30 53 1.962 2.008 0.164 - 2TET C31 54 1.865 1.911 0.181 - 2TET O4 55 1.897 1.780 0.208 - 2TET C32 56 1.810 1.680 0.162 - 2TET C33 57 1.735 1.958 0.191 - 2TET C34 58 1.700 2.089 0.168 - 2TET C35 59 2.052 2.224 0.085 - 2TET C36 60 2.180 2.222 0.152 - 2TET C37 61 2.287 2.284 0.092 - 2TET C38 62 2.266 2.370 -0.014 - 2TET C39 63 2.134 2.392 -0.068 - 2TET C40 64 2.032 2.307 -0.027 - 2TET C41 65 2.125 2.484 -0.187 - 2TET N2 66 2.000 2.564 -0.190 - 2TET C42 67 2.130 2.407 -0.316 - 2TET C43 68 1.660 2.365 0.057 - 2TET C44 69 1.608 2.500 0.062 - 2TET H20 70 1.835 2.625 0.289 - 2TET H21 71 1.910 2.396 0.282 - 2TET H22 72 2.063 1.973 0.150 - 2TET H23 73 1.858 1.582 0.168 - 2TET H24 74 1.795 1.692 0.054 - 2TET H25 75 1.718 1.679 0.221 - 2TET H26 76 1.658 1.886 0.220 - 2TET H27 77 1.595 2.119 0.168 - 2TET H28 78 2.190 2.162 0.242 - 2TET H29 79 2.386 2.270 0.133 - 2TET H30 80 2.350 2.422 -0.058 - 2TET H31 81 1.932 2.316 -0.068 - 2TET H32 82 2.206 2.557 -0.180 - 2TET H33 83 1.913 2.525 -0.154 - 2TET H34 84 2.050 2.332 -0.326 - 2TET H35 85 2.224 2.352 -0.322 - 2TET H36 86 2.126 2.466 -0.407 - 2TET H37 87 1.609 2.300 -0.013 - 2TET H38 88 1.526 2.523 -0.006 - 3TET C45 89 1.983 2.684 -0.261 - 3TET O5 90 2.072 2.727 -0.334 - 3TET C46 91 1.849 2.751 -0.260 - 3TET C47 92 1.829 2.874 -0.320 - 3TET C48 93 1.708 2.937 -0.337 - 3TET C49 94 1.596 2.882 -0.277 - 3TET C50 95 1.459 2.942 -0.292 - 3TET C51 96 1.407 3.002 -0.412 - 3TET C52 97 1.269 3.045 -0.407 - 3TET C53 98 1.187 3.033 -0.296 - 3TET O6 99 1.057 3.079 -0.310 - 3TET C54 100 0.972 3.033 -0.200 - 3TET C55 101 1.241 2.966 -0.180 - 3TET C56 102 1.377 2.935 -0.176 - 3TET C57 103 1.481 3.025 -0.537 - 3TET C58 104 1.542 2.914 -0.599 - 3TET C59 105 1.627 2.940 -0.705 - 3TET C60 106 1.648 3.070 -0.756 - 3TET C61 107 1.578 3.176 -0.704 - 3TET C62 108 1.488 3.146 -0.594 - 3TET C63 109 1.595 3.320 -0.762 - 3TET N3 110 1.506 3.424 -0.707 - 3TET C64 111 1.564 3.328 -0.914 - 3TET C65 112 1.615 2.765 -0.205 - 3TET C66 113 1.736 2.699 -0.200 - 3TET H39 114 1.919 2.914 -0.365 - 3TET H40 115 1.694 3.033 -0.387 - 3TET H41 116 1.224 3.092 -0.494 - 3TET H42 117 1.009 3.075 -0.106 - 3TET H43 118 0.972 2.925 -0.186 - 3TET H44 119 0.868 3.063 -0.218 - 3TET H45 120 1.182 2.952 -0.091 - 3TET H46 121 1.407 2.893 -0.081 - 3TET H47 122 1.529 2.815 -0.555 - 3TET H48 123 1.693 2.861 -0.739 - 3TET H49 124 1.720 3.091 -0.833 - 3TET H50 125 1.429 3.227 -0.553 - 3TET H51 126 1.698 3.353 -0.748 - 3TET H52 127 1.407 3.427 -0.730 - 3TET H53 128 1.627 3.263 -0.976 - 3TET H54 129 1.575 3.430 -0.951 - 3TET H55 130 1.460 3.296 -0.927 - 3TET H56 131 1.532 2.707 -0.167 - 3TET H57 132 1.741 2.605 -0.147 - 4TET C67 133 1.540 3.520 -0.614 - 4TET O7 134 1.660 3.532 -0.588 - 4TET C68 135 1.442 3.628 -0.573 - 4TET C69 136 1.338 3.674 -0.659 - 4TET C70 137 1.258 3.784 -0.616 - 4TET C71 138 1.266 3.835 -0.488 - 4TET C72 139 1.161 3.926 -0.431 - 4TET C73 140 1.070 3.869 -0.340 - 4TET C74 141 0.982 3.960 -0.281 - 4TET C75 142 0.972 4.095 -0.311 - 4TET O8 143 0.885 4.190 -0.256 - 4TET C76 144 0.757 4.140 -0.213 - 4TET C77 145 1.067 4.145 -0.400 - 4TET C78 146 1.160 4.062 -0.461 - 4TET C79 147 1.059 3.723 -0.311 - 4TET C80 148 1.046 3.682 -0.179 - 4TET C81 149 1.033 3.544 -0.150 - 4TET C82 150 1.027 3.447 -0.255 - 4TET C83 151 1.025 3.497 -0.386 - 4TET C84 152 1.038 3.629 -0.416 - 4TET C85 153 1.003 3.405 -0.504 - 4TET N4 154 1.106 3.433 -0.601 - 4TET C86 155 0.872 3.424 -0.569 - 4TET C87 156 1.368 3.790 -0.405 - 4TET C88 157 1.457 3.695 -0.449 - 4TET H58 158 1.330 3.636 -0.759 - 4TET H59 159 1.188 3.818 -0.692 - 4TET H60 160 0.905 3.922 -0.216 - 4TET H61 161 0.767 4.105 -0.110 - 4TET H62 162 0.731 4.060 -0.283 - 4TET H63 163 0.676 4.214 -0.207 - 4TET H64 164 1.065 4.249 -0.432 - 4TET H65 165 1.228 4.106 -0.533 - 4TET H66 166 1.059 3.757 -0.103 - 4TET H67 167 1.031 3.518 -0.045 - 4TET H68 168 1.017 3.340 -0.237 - 4TET H69 169 1.028 3.661 -0.519 - 4TET H70 170 1.008 3.302 -0.467 - 4TET H71 171 1.163 3.517 -0.603 - 4TET H72 172 0.862 3.524 -0.614 - 4TET H73 173 0.791 3.397 -0.501 - 4TET H74 174 0.862 3.358 -0.655 - 4TET H75 175 1.376 3.832 -0.304 - 4TET H76 176 1.537 3.661 -0.384 - 5CAP C89 177 1.763 2.695 1.065 - 5CAP O9 178 1.675 2.754 0.975 - 5CAP H77 179 1.707 2.657 1.151 - 5CAP H78 180 1.832 2.774 1.096 - 5CAP H79 181 1.820 2.609 1.029 - 6CAP C90 182 1.042 3.009 -0.763 - 6CAP C91 183 1.093 3.144 -0.815 - 6CAP C92 184 0.986 3.209 -0.902 - 6CAP C93 185 1.235 3.121 -0.886 - 6CAP O10 186 1.106 3.218 -0.693 - 6CAP C94 187 1.145 3.345 -0.701 - 6CAP O11 188 1.226 3.392 -0.771 - 6CAP H80 189 1.004 2.953 -0.849 - 6CAP H81 190 0.958 3.020 -0.696 - 6CAP H82 191 1.121 2.947 -0.719 - 6CAP H83 192 1.011 3.309 -0.938 - 6CAP H84 193 0.887 3.208 -0.856 - 6CAP H85 194 0.970 3.146 -0.990 - 6CAP H86 195 1.318 3.106 -0.816 - 6CAP H87 196 1.239 3.038 -0.956 - 6CAP H88 197 1.255 3.214 -0.943 - 4.32027 4.32027 4.32027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122600.0 - 197 - 1TET C1 1 1.289 2.657 0.789 - 1TET O1 2 1.244 2.639 0.900 - 1TET C2 3 1.250 2.783 0.721 - 1TET C3 4 1.281 2.793 0.581 - 1TET C4 5 1.256 2.907 0.509 - 1TET C5 6 1.211 3.023 0.569 - 1TET C6 7 1.205 3.152 0.494 - 1TET C7 8 1.304 3.195 0.400 - 1TET C8 9 1.277 3.309 0.324 - 1TET C9 10 1.170 3.389 0.354 - 1TET O2 11 1.140 3.507 0.297 - 1TET C10 12 1.239 3.571 0.214 - 1TET C11 13 1.075 3.354 0.447 - 1TET C12 14 1.095 3.235 0.519 - 1TET C13 15 1.429 3.121 0.377 - 1TET C14 16 1.506 3.081 0.490 - 1TET C15 17 1.617 3.004 0.472 - 1TET C16 18 1.666 2.976 0.344 - 1TET C17 19 1.592 3.017 0.235 - 1TET C18 20 1.472 3.088 0.250 - 1TET C19 21 1.647 2.994 0.095 - 1TET N1 22 1.725 2.868 0.090 - 1TET C20 23 1.735 3.107 0.049 - 1TET C21 24 1.178 3.014 0.707 - 1TET C22 25 1.191 2.893 0.775 - 1TET H1 26 1.316 2.704 0.529 - 1TET H2 27 1.273 2.909 0.403 - 1TET H3 28 1.349 3.343 0.251 - 1TET H4 29 1.323 3.594 0.280 - 1TET H5 30 1.197 3.665 0.175 - 1TET H6 31 1.277 3.512 0.130 - 1TET H7 32 0.989 3.418 0.462 - 1TET H8 33 1.014 3.199 0.582 - 1TET H9 34 1.485 3.110 0.593 - 1TET H10 35 1.676 2.961 0.553 - 1TET H11 36 1.759 2.923 0.324 - 1TET H12 37 1.418 3.119 0.161 - 1TET H13 38 1.568 2.991 0.020 - 1TET H14 39 1.820 2.870 0.125 - 1TET H15 40 1.747 3.102 -0.059 - 1TET H16 41 1.830 3.104 0.102 - 1TET H17 42 1.687 3.203 0.071 - 1TET H18 43 1.149 3.100 0.767 - 1TET H19 44 1.160 2.882 0.877 - 2TET C23 45 1.669 2.741 0.085 - 2TET O3 46 1.545 2.737 0.080 - 2TET C24 47 1.745 2.620 0.111 - 2TET C25 48 1.883 2.627 0.142 - 2TET C26 49 1.956 2.510 0.166 - 2TET C27 50 1.908 2.384 0.159 - 2TET C28 51 1.987 2.265 0.195 - 2TET C29 52 2.120 2.249 0.157 - 2TET C30 53 2.192 2.144 0.218 - 2TET C31 54 2.131 2.053 0.302 - 2TET O4 55 2.201 1.952 0.359 - 2TET C32 56 2.342 1.950 0.345 - 2TET C33 57 1.994 2.067 0.334 - 2TET C34 58 1.922 2.174 0.285 - 2TET C35 59 2.183 2.337 0.052 - 2TET C36 60 2.309 2.394 0.073 - 2TET C37 61 2.372 2.472 -0.028 - 2TET C38 62 2.299 2.495 -0.146 - 2TET C39 63 2.173 2.438 -0.175 - 2TET C40 64 2.118 2.355 -0.081 - 2TET C41 65 2.102 2.461 -0.306 - 2TET N2 66 1.982 2.534 -0.280 - 2TET C42 67 2.082 2.333 -0.386 - 2TET C43 68 1.771 2.377 0.134 - 2TET C44 69 1.687 2.492 0.109 - 2TET H20 70 1.939 2.720 0.138 - 2TET H21 71 2.063 2.515 0.184 - 2TET H22 72 2.293 2.133 0.180 - 2TET H23 73 2.389 2.046 0.370 - 2TET H24 74 2.379 1.927 0.244 - 2TET H25 75 2.381 1.881 0.421 - 2TET H26 76 1.953 1.999 0.409 - 2TET H27 77 1.818 2.186 0.315 - 2TET H28 78 2.366 2.380 0.164 - 2TET H29 79 2.469 2.519 -0.014 - 2TET H30 80 2.340 2.567 -0.217 - 2TET H31 81 2.019 2.315 -0.096 - 2TET H32 82 2.169 2.522 -0.368 - 2TET H33 83 1.893 2.487 -0.267 - 2TET H34 84 2.040 2.260 -0.315 - 2TET H35 85 2.181 2.299 -0.413 - 2TET H36 86 2.019 2.349 -0.474 - 2TET H37 87 1.730 2.277 0.134 - 2TET H38 88 1.581 2.481 0.085 - 3TET C45 89 1.967 2.668 -0.295 - 3TET O5 90 2.070 2.731 -0.321 - 3TET C46 91 1.831 2.721 -0.285 - 3TET C47 92 1.811 2.860 -0.277 - 3TET C48 93 1.681 2.911 -0.270 - 3TET C49 94 1.566 2.828 -0.269 - 3TET C50 95 1.427 2.878 -0.282 - 3TET C51 96 1.384 2.958 -0.394 - 3TET C52 97 1.252 3.005 -0.395 - 3TET C53 98 1.170 2.980 -0.293 - 3TET O6 99 1.043 3.037 -0.310 - 3TET C54 100 0.950 3.036 -0.196 - 3TET C55 101 1.207 2.901 -0.184 - 3TET C56 102 1.335 2.849 -0.179 - 3TET C57 103 1.468 2.984 -0.518 - 3TET C58 104 1.545 2.877 -0.574 - 3TET C59 105 1.627 2.898 -0.691 - 3TET C60 106 1.637 3.024 -0.744 - 3TET C61 107 1.561 3.130 -0.691 - 3TET C62 108 1.488 3.112 -0.572 - 3TET C63 109 1.579 3.271 -0.755 - 3TET N3 110 1.499 3.383 -0.695 - 3TET C64 111 1.535 3.265 -0.899 - 3TET C65 112 1.587 2.693 -0.274 - 3TET C66 113 1.714 2.639 -0.273 - 3TET H39 114 1.889 2.934 -0.269 - 3TET H40 115 1.665 3.018 -0.275 - 3TET H41 116 1.225 3.054 -0.488 - 3TET H42 117 0.989 3.099 -0.115 - 3TET H43 118 0.942 2.935 -0.153 - 3TET H44 119 0.851 3.064 -0.230 - 3TET H45 120 1.141 2.876 -0.101 - 3TET H46 121 1.377 2.793 -0.096 - 3TET H47 122 1.541 2.776 -0.536 - 3TET H48 123 1.678 2.817 -0.742 - 3TET H49 124 1.702 3.039 -0.830 - 3TET H50 125 1.443 3.199 -0.525 - 3TET H51 126 1.685 3.293 -0.760 - 3TET H52 127 1.406 3.396 -0.732 - 3TET H53 128 1.591 3.192 -0.959 - 3TET H54 129 1.542 3.364 -0.946 - 3TET H55 130 1.434 3.225 -0.910 - 3TET H56 131 1.500 2.630 -0.268 - 3TET H57 132 1.713 2.531 -0.280 - 4TET C67 133 1.544 3.449 -0.586 - 4TET O7 134 1.650 3.419 -0.530 - 4TET C68 135 1.453 3.559 -0.541 - 4TET C69 136 1.361 3.625 -0.622 - 4TET C70 137 1.285 3.734 -0.582 - 4TET C71 138 1.293 3.767 -0.448 - 4TET C72 139 1.202 3.869 -0.401 - 4TET C73 140 1.103 3.845 -0.299 - 4TET C74 141 1.042 3.955 -0.237 - 4TET C75 142 1.047 4.083 -0.291 - 4TET O8 143 0.981 4.192 -0.250 - 4TET C76 144 0.908 4.193 -0.122 - 4TET C77 145 1.138 4.103 -0.397 - 4TET C78 146 1.216 3.997 -0.445 - 4TET C79 147 1.063 3.715 -0.257 - 4TET C80 148 1.039 3.686 -0.120 - 4TET C81 149 1.006 3.557 -0.084 - 4TET C82 150 0.988 3.455 -0.175 - 4TET C83 151 1.010 3.485 -0.308 - 4TET C84 152 1.044 3.609 -0.352 - 4TET C85 153 1.003 3.376 -0.415 - 4TET N4 154 1.108 3.393 -0.515 - 4TET C86 155 0.869 3.401 -0.494 - 4TET C87 156 1.383 3.700 -0.360 - 4TET C88 157 1.470 3.608 -0.410 - 4TET H58 158 1.361 3.597 -0.727 - 4TET H59 159 1.218 3.789 -0.646 - 4TET H60 160 0.965 3.931 -0.164 - 4TET H61 161 0.951 4.137 -0.038 - 4TET H62 162 0.807 4.155 -0.140 - 4TET H63 163 0.899 4.298 -0.093 - 4TET H64 164 1.150 4.201 -0.443 - 4TET H65 165 1.296 4.011 -0.518 - 4TET H66 166 1.054 3.765 -0.047 - 4TET H67 167 0.987 3.543 0.022 - 4TET H68 168 0.955 3.361 -0.133 - 4TET H69 169 1.054 3.633 -0.458 - 4TET H70 170 1.005 3.275 -0.371 - 4TET H71 171 1.156 3.483 -0.515 - 4TET H72 172 0.867 3.504 -0.531 - 4TET H73 173 0.778 3.388 -0.435 - 4TET H74 174 0.868 3.336 -0.581 - 4TET H75 175 1.387 3.737 -0.259 - 4TET H76 176 1.548 3.568 -0.346 - 5CAP C89 177 1.380 2.441 0.771 - 5CAP O9 178 1.359 2.567 0.713 - 5CAP H77 179 1.460 2.450 0.846 - 5CAP H78 180 1.411 2.376 0.689 - 5CAP H79 181 1.290 2.400 0.817 - 6CAP C90 182 0.989 2.970 -0.663 - 6CAP C91 183 1.048 3.100 -0.722 - 6CAP C92 184 0.947 3.165 -0.817 - 6CAP C93 185 1.174 3.073 -0.798 - 6CAP O10 186 1.069 3.184 -0.609 - 6CAP C94 187 1.133 3.306 -0.618 - 6CAP O11 188 1.208 3.350 -0.699 - 6CAP H80 189 1.069 2.920 -0.607 - 6CAP H81 190 0.957 2.908 -0.748 - 6CAP H82 191 0.906 2.993 -0.596 - 6CAP H83 192 0.972 3.270 -0.838 - 6CAP H84 193 0.849 3.166 -0.766 - 6CAP H85 194 0.948 3.103 -0.907 - 6CAP H86 195 1.258 3.055 -0.731 - 6CAP H87 196 1.162 2.985 -0.862 - 6CAP H88 197 1.199 3.157 -0.864 - 4.30587 4.30587 4.30587 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 123400.0 - 197 - 1TET C1 1 1.769 2.740 0.846 - 1TET O1 2 1.801 2.748 0.966 - 1TET C2 3 1.686 2.852 0.791 - 1TET C3 4 1.641 2.838 0.658 - 1TET C4 5 1.557 2.935 0.601 - 1TET C5 6 1.528 3.057 0.671 - 1TET C6 7 1.448 3.166 0.613 - 1TET C7 8 1.493 3.235 0.497 - 1TET C8 9 1.416 3.341 0.443 - 1TET C9 10 1.303 3.390 0.510 - 1TET O2 11 1.215 3.487 0.463 - 1TET C10 12 1.271 3.595 0.381 - 1TET C11 13 1.256 3.323 0.623 - 1TET C12 14 1.325 3.218 0.673 - 1TET C13 15 1.614 3.198 0.426 - 1TET C14 16 1.735 3.194 0.498 - 1TET C15 17 1.854 3.146 0.426 - 1TET C16 18 1.846 3.110 0.286 - 1TET C17 19 1.725 3.125 0.222 - 1TET C18 20 1.614 3.171 0.292 - 1TET C19 21 1.709 3.094 0.074 - 1TET N1 22 1.685 2.952 0.071 - 1TET C20 23 1.828 3.130 -0.009 - 1TET C21 24 1.582 3.077 0.799 - 1TET C22 25 1.648 2.972 0.863 - 1TET H1 26 1.656 2.742 0.608 - 1TET H2 27 1.530 2.917 0.497 - 1TET H3 28 1.449 3.390 0.353 - 1TET H4 29 1.192 3.670 0.373 - 1TET H5 30 1.298 3.561 0.281 - 1TET H6 31 1.359 3.636 0.433 - 1TET H7 32 1.160 3.346 0.667 - 1TET H8 33 1.294 3.170 0.766 - 1TET H9 34 1.734 3.225 0.602 - 1TET H10 35 1.950 3.144 0.477 - 1TET H11 36 1.940 3.081 0.243 - 1TET H12 37 1.521 3.182 0.236 - 1TET H13 38 1.622 3.148 0.034 - 1TET H14 39 1.763 2.890 0.055 - 1TET H15 40 1.820 3.113 -0.117 - 1TET H16 41 1.916 3.085 0.035 - 1TET H17 42 1.833 3.240 -0.005 - 1TET H18 43 1.573 3.175 0.844 - 1TET H19 44 1.688 2.984 0.964 - 2TET C23 45 1.560 2.893 0.069 - 2TET O3 46 1.458 2.959 0.045 - 2TET C24 47 1.548 2.744 0.075 - 2TET C25 48 1.597 2.676 0.190 - 2TET C26 49 1.610 2.539 0.191 - 2TET C27 50 1.556 2.462 0.090 - 2TET C28 51 1.562 2.312 0.089 - 2TET C29 52 1.682 2.234 0.104 - 2TET C30 53 1.671 2.094 0.103 - 2TET C31 54 1.552 2.029 0.072 - 2TET O4 55 1.527 1.893 0.059 - 2TET C32 56 1.637 1.801 0.040 - 2TET C33 57 1.441 2.106 0.057 - 2TET C34 58 1.442 2.243 0.069 - 2TET C35 59 1.820 2.297 0.123 - 2TET C36 60 1.913 2.237 0.212 - 2TET C37 61 2.039 2.293 0.240 - 2TET C38 62 2.076 2.411 0.168 - 2TET C39 63 1.990 2.467 0.071 - 2TET C40 64 1.864 2.407 0.056 - 2TET C41 65 2.040 2.581 -0.018 - 2TET N2 66 1.958 2.610 -0.135 - 2TET C42 67 2.175 2.539 -0.076 - 2TET C43 68 1.492 2.529 -0.021 - 2TET C44 69 1.488 2.666 -0.028 - 2TET H20 70 1.641 2.726 0.277 - 2TET H21 71 1.654 2.484 0.274 - 2TET H22 72 1.756 2.029 0.117 - 2TET H23 73 1.720 1.854 -0.010 - 2TET H24 74 1.614 1.721 -0.031 - 2TET H25 75 1.665 1.757 0.135 - 2TET H26 76 1.349 2.054 0.028 - 2TET H27 77 1.349 2.292 0.040 - 2TET H28 78 1.878 2.155 0.274 - 2TET H29 79 2.113 2.257 0.310 - 2TET H30 80 2.176 2.446 0.193 - 2TET H31 81 1.799 2.446 -0.021 - 2TET H32 82 2.059 2.670 0.043 - 2TET H33 83 1.949 2.536 -0.203 - 2TET H34 84 2.167 2.447 -0.135 - 2TET H35 85 2.243 2.535 0.009 - 2TET H36 86 2.210 2.612 -0.150 - 2TET H37 87 1.445 2.467 -0.097 - 2TET H38 88 1.454 2.721 -0.114 - 3TET C45 89 1.898 2.733 -0.159 - 3TET O5 90 1.910 2.823 -0.075 - 3TET C46 91 1.791 2.744 -0.260 - 3TET C47 92 1.710 2.856 -0.268 - 3TET C48 93 1.612 2.868 -0.365 - 3TET C49 94 1.583 2.761 -0.451 - 3TET C50 95 1.468 2.771 -0.542 - 3TET C51 96 1.451 2.865 -0.646 - 3TET C52 97 1.335 2.866 -0.718 - 3TET C53 98 1.241 2.769 -0.696 - 3TET O6 99 1.127 2.775 -0.770 - 3TET C54 100 1.006 2.708 -0.707 - 3TET C55 101 1.262 2.666 -0.607 - 3TET C56 102 1.373 2.666 -0.526 - 3TET C57 103 1.556 2.963 -0.677 - 3TET C58 104 1.688 2.924 -0.697 - 3TET C59 105 1.784 3.017 -0.730 - 3TET C60 106 1.755 3.150 -0.766 - 3TET C61 107 1.616 3.189 -0.757 - 3TET C62 108 1.522 3.093 -0.705 - 3TET C63 109 1.575 3.322 -0.798 - 3TET N3 110 1.494 3.383 -0.694 - 3TET C64 111 1.495 3.321 -0.928 - 3TET C65 112 1.657 2.641 -0.439 - 3TET C66 113 1.765 2.635 -0.342 - 3TET H39 114 1.721 2.941 -0.202 - 3TET H40 115 1.553 2.960 -0.370 - 3TET H41 116 1.317 2.946 -0.791 - 3TET H42 117 0.992 2.741 -0.604 - 3TET H43 118 1.006 2.598 -0.710 - 3TET H44 119 0.918 2.739 -0.764 - 3TET H45 120 1.198 2.580 -0.594 - 3TET H46 121 1.396 2.587 -0.456 - 3TET H47 122 1.714 2.820 -0.686 - 3TET H48 123 1.890 2.992 -0.731 - 3TET H49 124 1.834 3.216 -0.799 - 3TET H50 125 1.420 3.128 -0.697 - 3TET H51 126 1.665 3.381 -0.816 - 3TET H52 127 1.411 3.337 -0.655 - 3TET H53 128 1.446 3.418 -0.941 - 3TET H54 129 1.421 3.242 -0.932 - 3TET H55 130 1.560 3.302 -1.014 - 3TET H56 131 1.641 2.559 -0.509 - 3TET H57 132 1.831 2.549 -0.336 - 4TET C67 133 1.498 3.515 -0.654 - 4TET O7 134 1.557 3.589 -0.733 - 4TET C68 135 1.424 3.570 -0.533 - 4TET C69 136 1.383 3.700 -0.523 - 4TET C70 137 1.328 3.756 -0.408 - 4TET C71 138 1.304 3.675 -0.296 - 4TET C72 139 1.252 3.735 -0.170 - 4TET C73 140 1.156 3.673 -0.084 - 4TET C74 141 1.128 3.724 0.048 - 4TET C75 142 1.183 3.846 0.087 - 4TET O8 143 1.154 3.892 0.211 - 4TET C76 144 1.203 4.011 0.264 - 4TET C77 145 1.277 3.904 0.004 - 4TET C78 146 1.308 3.853 -0.121 - 4TET C79 147 1.078 3.552 -0.131 - 4TET C80 148 1.057 3.440 -0.046 - 4TET C81 149 0.990 3.323 -0.094 - 4TET C82 150 0.965 3.314 -0.229 - 4TET C83 151 0.970 3.427 -0.313 - 4TET C84 152 1.026 3.540 -0.264 - 4TET C85 153 0.941 3.408 -0.464 - 4TET N4 154 1.075 3.416 -0.526 - 4TET C86 155 0.869 3.530 -0.523 - 4TET C87 156 1.339 3.536 -0.307 - 4TET C88 157 1.401 3.486 -0.426 - 4TET H58 158 1.392 3.765 -0.610 - 4TET H59 159 1.293 3.859 -0.408 - 4TET H60 160 1.050 3.677 0.107 - 4TET H61 161 1.190 4.015 0.372 - 4TET H62 162 1.145 4.096 0.227 - 4TET H63 163 1.310 4.022 0.240 - 4TET H64 164 1.320 3.998 0.038 - 4TET H65 165 1.385 3.896 -0.185 - 4TET H66 166 1.087 3.438 0.058 - 4TET H67 167 0.964 3.238 -0.032 - 4TET H68 168 0.931 3.221 -0.274 - 4TET H69 169 1.040 3.624 -0.331 - 4TET H70 170 0.886 3.316 -0.483 - 4TET H71 171 1.145 3.410 -0.453 - 4TET H72 172 0.769 3.529 -0.477 - 4TET H73 173 0.845 3.520 -0.630 - 4TET H74 174 0.915 3.626 -0.501 - 4TET H75 175 1.320 3.471 -0.223 - 4TET H76 176 1.428 3.381 -0.435 - 5CAP C89 177 1.883 2.532 0.833 - 5CAP O9 178 1.813 2.639 0.766 - 5CAP H77 179 1.990 2.550 0.844 - 5CAP H78 180 1.886 2.441 0.772 - 5CAP H79 181 1.838 2.517 0.932 - 6CAP C90 182 0.841 3.284 -0.887 - 6CAP C91 183 0.983 3.250 -0.844 - 6CAP C92 184 1.087 3.300 -0.948 - 6CAP C93 185 0.993 3.103 -0.812 - 6CAP O10 186 0.989 3.329 -0.726 - 6CAP C94 187 1.101 3.353 -0.645 - 6CAP O11 188 1.216 3.323 -0.675 - 6CAP H80 189 0.769 3.254 -0.811 - 6CAP H81 190 0.826 3.221 -0.975 - 6CAP H82 191 0.826 3.389 -0.914 - 6CAP H83 192 1.188 3.266 -0.920 - 6CAP H84 193 1.091 3.408 -0.965 - 6CAP H85 194 1.075 3.260 -1.048 - 6CAP H86 195 0.944 3.043 -0.890 - 6CAP H87 196 1.100 3.080 -0.818 - 6CAP H88 197 0.955 3.081 -0.711 - 4.32020 4.32020 4.32020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124200.0 - 197 - 1TET C1 1 0.753 3.344 0.239 - 1TET O1 2 0.802 3.429 0.313 - 1TET C2 3 0.782 3.202 0.272 - 1TET C3 4 0.756 3.104 0.179 - 1TET C4 5 0.791 2.967 0.206 - 1TET C5 6 0.854 2.929 0.326 - 1TET C6 7 0.898 2.789 0.346 - 1TET C7 8 1.016 2.750 0.412 - 1TET C8 9 1.035 2.619 0.452 - 1TET C9 10 0.943 2.522 0.424 - 1TET O2 11 0.977 2.398 0.471 - 1TET C10 12 0.907 2.279 0.430 - 1TET C11 13 0.821 2.558 0.363 - 1TET C12 14 0.799 2.691 0.325 - 1TET C13 15 1.130 2.841 0.432 - 1TET C14 16 1.204 2.849 0.554 - 1TET C15 17 1.321 2.925 0.565 - 1TET C16 18 1.369 2.999 0.456 - 1TET C17 19 1.296 2.996 0.336 - 1TET C18 20 1.176 2.922 0.329 - 1TET C19 21 1.341 3.068 0.212 - 1TET N1 22 1.468 3.014 0.176 - 1TET C20 23 1.367 3.212 0.249 - 1TET C21 24 0.877 3.029 0.416 - 1TET C22 25 0.843 3.161 0.392 - 1TET H1 26 0.709 3.127 0.084 - 1TET H2 27 0.780 2.898 0.123 - 1TET H3 28 1.119 2.597 0.517 - 1TET H4 29 0.939 2.255 0.328 - 1TET H5 30 0.800 2.297 0.442 - 1TET H6 31 0.940 2.203 0.501 - 1TET H7 32 0.742 2.490 0.335 - 1TET H8 33 0.702 2.722 0.288 - 1TET H9 34 1.176 2.798 0.646 - 1TET H10 35 1.385 2.921 0.652 - 1TET H11 36 1.465 3.046 0.476 - 1TET H12 37 1.122 2.916 0.235 - 1TET H13 38 1.269 3.074 0.131 - 1TET H14 39 1.553 3.028 0.230 - 1TET H15 40 1.450 3.239 0.314 - 1TET H16 41 1.278 3.255 0.297 - 1TET H17 42 1.393 3.270 0.159 - 1TET H18 43 0.927 3.007 0.510 - 1TET H19 44 0.868 3.235 0.467 - 2TET C23 45 1.481 2.916 0.081 - 2TET O3 46 1.398 2.895 -0.004 - 2TET C24 47 1.610 2.848 0.071 - 2TET C25 48 1.633 2.719 0.013 - 2TET C26 49 1.762 2.664 -0.003 - 2TET C27 50 1.872 2.725 0.044 - 2TET C28 51 2.003 2.664 0.040 - 2TET C29 52 2.121 2.734 -0.007 - 2TET C30 53 2.244 2.669 -0.014 - 2TET C31 54 2.250 2.533 0.008 - 2TET O4 55 2.365 2.464 -0.010 - 2TET C32 56 2.459 2.509 -0.118 - 2TET C33 57 2.143 2.465 0.066 - 2TET C34 58 2.021 2.529 0.077 - 2TET C35 59 2.121 2.878 -0.051 - 2TET C36 60 2.206 2.974 0.002 - 2TET C37 61 2.209 3.106 -0.057 - 2TET C38 62 2.123 3.145 -0.158 - 2TET C39 63 2.029 3.055 -0.210 - 2TET C40 64 2.034 2.923 -0.154 - 2TET C41 65 1.948 3.084 -0.330 - 2TET N2 66 1.832 3.008 -0.330 - 2TET C42 67 2.035 3.047 -0.446 - 2TET C43 68 1.854 2.855 0.100 - 2TET C44 69 1.727 2.909 0.117 - 2TET H20 70 1.549 2.665 -0.030 - 2TET H21 71 1.774 2.563 -0.042 - 2TET H22 72 2.328 2.726 -0.052 - 2TET H23 73 2.517 2.419 -0.138 - 2TET H24 74 2.524 2.591 -0.087 - 2TET H25 75 2.404 2.532 -0.211 - 2TET H26 76 2.160 2.359 0.089 - 2TET H27 77 1.945 2.474 0.131 - 2TET H28 78 2.271 2.932 0.079 - 2TET H29 79 2.295 3.164 -0.027 - 2TET H30 80 2.126 3.242 -0.205 - 2TET H31 81 1.980 2.844 -0.206 - 2TET H32 82 1.921 3.189 -0.339 - 2TET H33 83 1.828 2.923 -0.273 - 2TET H34 84 2.134 3.095 -0.445 - 2TET H35 85 1.986 3.071 -0.540 - 2TET H36 86 2.057 2.939 -0.438 - 2TET H37 87 1.936 2.912 0.141 - 2TET H38 88 1.725 3.014 0.145 - 3TET C45 89 1.715 3.037 -0.396 - 3TET O5 90 1.709 3.141 -0.458 - 3TET C46 91 1.615 2.935 -0.401 - 3TET C47 92 1.606 2.829 -0.316 - 3TET C48 93 1.503 2.730 -0.332 - 3TET C49 94 1.404 2.746 -0.433 - 3TET C50 95 1.305 2.645 -0.447 - 3TET C51 96 1.164 2.668 -0.448 - 3TET C52 97 1.081 2.560 -0.471 - 3TET C53 98 1.130 2.435 -0.495 - 3TET O6 99 1.042 2.336 -0.537 - 3TET C54 100 1.075 2.192 -0.521 - 3TET C55 101 1.265 2.411 -0.488 - 3TET C56 102 1.353 2.518 -0.479 - 3TET C57 103 1.097 2.799 -0.419 - 3TET C58 104 0.984 2.839 -0.500 - 3TET C59 105 0.916 2.953 -0.477 - 3TET C60 106 0.961 3.036 -0.377 - 3TET C61 107 1.062 2.997 -0.287 - 3TET C62 108 1.133 2.884 -0.313 - 3TET C63 109 1.086 3.076 -0.167 - 3TET N3 110 1.226 3.111 -0.161 - 3TET C64 111 1.055 3.000 -0.038 - 3TET C65 112 1.408 2.856 -0.512 - 3TET C66 113 1.510 2.948 -0.493 - 3TET H39 114 1.678 2.805 -0.239 - 3TET H40 115 1.496 2.640 -0.271 - 3TET H41 116 0.974 2.577 -0.465 - 3TET H42 117 0.996 2.127 -0.560 - 3TET H43 118 1.103 2.165 -0.420 - 3TET H44 119 1.155 2.173 -0.594 - 3TET H45 120 1.312 2.314 -0.505 - 3TET H46 121 1.459 2.496 -0.484 - 3TET H47 122 0.946 2.768 -0.572 - 3TET H48 123 0.823 2.972 -0.529 - 3TET H49 124 0.911 3.129 -0.356 - 3TET H50 125 1.209 2.844 -0.246 - 3TET H51 126 1.021 3.164 -0.165 - 3TET H52 127 1.284 3.035 -0.124 - 3TET H53 128 1.136 2.930 -0.018 - 3TET H54 129 0.967 2.936 -0.052 - 3TET H55 130 1.029 3.062 0.048 - 3TET H56 131 1.331 2.879 -0.584 - 3TET H57 132 1.505 3.036 -0.557 - 4TET C67 133 1.274 3.243 -0.162 - 4TET O7 134 1.196 3.331 -0.187 - 4TET C68 135 1.411 3.282 -0.122 - 4TET C69 136 1.519 3.195 -0.145 - 4TET C70 137 1.645 3.235 -0.099 - 4TET C71 138 1.675 3.358 -0.054 - 4TET C72 139 1.816 3.399 -0.035 - 4TET C73 140 1.864 3.516 -0.087 - 4TET C74 141 1.996 3.554 -0.051 - 4TET C75 142 2.084 3.476 0.023 - 4TET O8 143 2.211 3.514 0.058 - 4TET C76 144 2.289 3.526 -0.060 - 4TET C77 145 2.034 3.359 0.069 - 4TET C78 146 1.900 3.318 0.040 - 4TET C79 147 1.801 3.584 -0.197 - 4TET C80 148 1.808 3.724 -0.206 - 4TET C81 149 1.760 3.785 -0.323 - 4TET C82 150 1.706 3.716 -0.425 - 4TET C83 151 1.709 3.573 -0.423 - 4TET C84 152 1.756 3.507 -0.308 - 4TET C85 153 1.664 3.507 -0.550 - 4TET N4 154 1.566 3.404 -0.534 - 4TET C86 155 1.786 3.447 -0.633 - 4TET C87 156 1.569 3.440 -0.042 - 4TET C88 157 1.437 3.409 -0.081 - 4TET H58 158 1.504 3.096 -0.186 - 4TET H59 159 1.725 3.162 -0.112 - 4TET H60 160 2.029 3.647 -0.097 - 4TET H61 161 2.393 3.541 -0.030 - 4TET H62 162 2.262 3.618 -0.113 - 4TET H63 163 2.269 3.440 -0.123 - 4TET H64 164 2.086 3.287 0.131 - 4TET H65 165 1.868 3.227 0.092 - 4TET H66 166 1.843 3.789 -0.126 - 4TET H67 167 1.774 3.893 -0.328 - 4TET H68 168 1.673 3.770 -0.514 - 4TET H69 169 1.750 3.400 -0.318 - 4TET H70 170 1.623 3.582 -0.620 - 4TET H71 171 1.603 3.312 -0.514 - 4TET H72 172 1.753 3.399 -0.725 - 4TET H73 173 1.839 3.374 -0.570 - 4TET H74 174 1.861 3.520 -0.665 - 4TET H75 175 1.593 3.543 -0.017 - 4TET H76 176 1.361 3.485 -0.073 - 5CAP C89 177 0.668 3.502 0.092 - 5CAP O9 178 0.687 3.363 0.126 - 5CAP H77 179 0.763 3.556 0.096 - 5CAP H78 180 0.599 3.544 0.165 - 5CAP H79 181 0.623 3.511 -0.008 - 6CAP C90 182 1.210 3.151 -0.625 - 6CAP C91 183 1.236 3.300 -0.626 - 6CAP C92 184 1.134 3.369 -0.526 - 6CAP C93 185 1.227 3.360 -0.763 - 6CAP O10 186 1.369 3.304 -0.569 - 6CAP C94 187 1.436 3.416 -0.563 - 6CAP O11 188 1.385 3.527 -0.579 - 6CAP H80 189 1.264 3.109 -0.710 - 6CAP H81 190 1.108 3.116 -0.641 - 6CAP H82 191 1.236 3.111 -0.527 - 6CAP H83 192 1.030 3.341 -0.547 - 6CAP H84 193 1.144 3.477 -0.541 - 6CAP H85 194 1.167 3.335 -0.428 - 6CAP H86 195 1.230 3.470 -0.758 - 6CAP H87 196 1.314 3.339 -0.827 - 6CAP H88 197 1.131 3.335 -0.808 - 4.32663 4.32663 4.32663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124400.0 - 197 - 1TET C1 1 1.623 2.736 0.999 - 1TET O1 2 1.676 2.773 1.099 - 1TET C2 3 1.528 2.820 0.919 - 1TET C3 4 1.508 2.807 0.785 - 1TET C4 5 1.413 2.885 0.717 - 1TET C5 6 1.359 2.996 0.786 - 1TET C6 7 1.269 3.090 0.700 - 1TET C7 8 1.290 3.126 0.569 - 1TET C8 9 1.200 3.217 0.509 - 1TET C9 10 1.086 3.265 0.572 - 1TET O2 11 0.997 3.336 0.502 - 1TET C10 12 0.864 3.364 0.560 - 1TET C11 13 1.074 3.233 0.706 - 1TET C12 14 1.159 3.148 0.766 - 1TET C13 15 1.405 3.085 0.491 - 1TET C14 16 1.537 3.123 0.532 - 1TET C15 17 1.641 3.103 0.449 - 1TET C16 18 1.618 3.032 0.326 - 1TET C17 19 1.491 2.993 0.285 - 1TET C18 20 1.384 3.019 0.368 - 1TET C19 21 1.471 2.927 0.149 - 1TET N1 22 1.552 2.810 0.138 - 1TET C20 23 1.512 3.020 0.038 - 1TET C21 24 1.388 3.024 0.920 - 1TET C22 25 1.472 2.931 0.986 - 1TET H1 26 1.553 2.719 0.740 - 1TET H2 27 1.374 2.868 0.617 - 1TET H3 28 1.215 3.260 0.410 - 1TET H4 29 0.872 3.428 0.647 - 1TET H5 30 0.802 3.276 0.585 - 1TET H6 31 0.810 3.424 0.486 - 1TET H7 32 0.989 3.265 0.764 - 1TET H8 33 1.138 3.125 0.870 - 1TET H9 34 1.554 3.175 0.627 - 1TET H10 35 1.739 3.145 0.469 - 1TET H11 36 1.702 3.035 0.257 - 1TET H12 37 1.286 2.978 0.345 - 1TET H13 38 1.365 2.904 0.138 - 1TET H14 39 1.604 2.780 0.221 - 1TET H15 40 1.486 2.972 -0.055 - 1TET H16 41 1.620 3.036 0.033 - 1TET H17 42 1.455 3.113 0.046 - 1TET H18 43 1.348 3.104 0.980 - 1TET H19 44 1.487 2.950 1.092 - 2TET C23 45 1.527 2.709 0.053 - 2TET O3 46 1.434 2.704 -0.024 - 2TET C24 47 1.613 2.581 0.058 - 2TET C25 48 1.713 2.556 0.153 - 2TET C26 49 1.782 2.437 0.163 - 2TET C27 50 1.761 2.336 0.068 - 2TET C28 51 1.832 2.204 0.080 - 2TET C29 52 1.972 2.192 0.099 - 2TET C30 53 2.025 2.064 0.120 - 2TET C31 54 1.944 1.950 0.115 - 2TET O4 55 2.004 1.831 0.134 - 2TET C32 56 1.944 1.739 0.220 - 2TET C33 57 1.807 1.961 0.080 - 2TET C34 58 1.752 2.088 0.065 - 2TET C35 59 2.060 2.313 0.103 - 2TET C36 60 2.132 2.355 0.216 - 2TET C37 61 2.205 2.473 0.214 - 2TET C38 62 2.215 2.544 0.093 - 2TET C39 63 2.145 2.510 -0.018 - 2TET C40 64 2.068 2.391 -0.010 - 2TET C41 65 2.162 2.592 -0.141 - 2TET N2 66 2.031 2.637 -0.187 - 2TET C42 67 2.218 2.513 -0.260 - 2TET C43 68 1.671 2.361 -0.035 - 2TET C44 69 1.596 2.480 -0.046 - 2TET H20 70 1.732 2.637 0.223 - 2TET H21 71 1.848 2.418 0.245 - 2TET H22 72 2.131 2.056 0.144 - 2TET H23 73 1.893 1.668 0.156 - 2TET H24 74 1.871 1.779 0.291 - 2TET H25 75 2.023 1.684 0.273 - 2TET H26 76 1.747 1.871 0.070 - 2TET H27 77 1.648 2.094 0.034 - 2TET H28 78 2.122 2.285 0.299 - 2TET H29 79 2.266 2.501 0.300 - 2TET H30 80 2.277 2.634 0.088 - 2TET H31 81 2.020 2.360 -0.101 - 2TET H32 82 2.220 2.681 -0.119 - 2TET H33 83 1.946 2.583 -0.177 - 2TET H34 84 2.155 2.427 -0.282 - 2TET H35 85 2.319 2.478 -0.236 - 2TET H36 86 2.219 2.573 -0.352 - 2TET H37 87 1.650 2.290 -0.114 - 2TET H38 88 1.536 2.487 -0.136 - 3TET C45 89 2.003 2.771 -0.216 - 3TET O5 90 2.087 2.858 -0.218 - 3TET C46 91 1.866 2.802 -0.274 - 3TET C47 92 1.828 2.934 -0.309 - 3TET C48 93 1.700 2.962 -0.359 - 3TET C49 94 1.606 2.855 -0.366 - 3TET C50 95 1.474 2.867 -0.429 - 3TET C51 96 1.448 2.915 -0.561 - 3TET C52 97 1.314 2.910 -0.609 - 3TET C53 98 1.210 2.859 -0.536 - 3TET O6 99 1.081 2.860 -0.590 - 3TET C54 100 0.982 2.776 -0.526 - 3TET C55 101 1.237 2.818 -0.408 - 3TET C56 102 1.362 2.817 -0.361 - 3TET C57 103 1.544 2.983 -0.648 - 3TET C58 104 1.673 2.937 -0.671 - 3TET C59 105 1.765 3.001 -0.761 - 3TET C60 106 1.722 3.109 -0.833 - 3TET C61 107 1.597 3.163 -0.807 - 3TET C62 108 1.507 3.093 -0.724 - 3TET C63 109 1.551 3.290 -0.871 - 3TET N3 110 1.514 3.383 -0.763 - 3TET C64 111 1.440 3.271 -0.978 - 3TET C65 112 1.643 2.728 -0.322 - 3TET C66 113 1.772 2.701 -0.280 - 3TET H39 114 1.896 3.016 -0.293 - 3TET H40 115 1.667 3.064 -0.377 - 3TET H41 116 1.289 2.944 -0.709 - 3TET H42 117 0.952 2.813 -0.427 - 3TET H43 118 1.021 2.675 -0.513 - 3TET H44 119 0.899 2.770 -0.597 - 3TET H45 120 1.157 2.787 -0.341 - 3TET H46 121 1.371 2.781 -0.259 - 3TET H47 122 1.706 2.854 -0.610 - 3TET H48 123 1.866 2.962 -0.758 - 3TET H49 124 1.793 3.162 -0.894 - 3TET H50 125 1.412 3.140 -0.698 - 3TET H51 126 1.638 3.331 -0.924 - 3TET H52 127 1.422 3.363 -0.724 - 3TET H53 128 1.419 3.369 -1.022 - 3TET H54 129 1.348 3.230 -0.935 - 3TET H55 130 1.473 3.207 -1.060 - 3TET H56 131 1.577 2.642 -0.324 - 3TET H57 132 1.793 2.598 -0.259 - 4TET C67 133 1.591 3.473 -0.697 - 4TET O7 134 1.707 3.499 -0.732 - 4TET C68 135 1.528 3.549 -0.594 - 4TET C69 136 1.562 3.682 -0.583 - 4TET C70 137 1.496 3.760 -0.481 - 4TET C71 138 1.402 3.705 -0.395 - 4TET C72 139 1.346 3.795 -0.292 - 4TET C73 140 1.204 3.795 -0.259 - 4TET C74 141 1.162 3.883 -0.162 - 4TET C75 142 1.243 3.972 -0.097 - 4TET O8 143 1.185 4.040 0.004 - 4TET C76 144 1.243 4.167 0.046 - 4TET C77 145 1.382 3.970 -0.129 - 4TET C78 146 1.433 3.882 -0.224 - 4TET C79 147 1.101 3.715 -0.323 - 4TET C80 148 0.999 3.651 -0.251 - 4TET C81 149 0.895 3.585 -0.316 - 4TET C82 150 0.892 3.584 -0.459 - 4TET C83 151 0.993 3.646 -0.534 - 4TET C84 152 1.094 3.709 -0.462 - 4TET C85 153 1.002 3.632 -0.684 - 4TET N4 154 1.119 3.547 -0.713 - 4TET C86 155 1.015 3.772 -0.747 - 4TET C87 156 1.362 3.571 -0.413 - 4TET C88 157 1.424 3.497 -0.516 - 4TET H58 158 1.639 3.730 -0.643 - 4TET H59 159 1.526 3.864 -0.471 - 4TET H60 160 1.057 3.902 -0.138 - 4TET H61 161 1.353 4.163 0.051 - 4TET H62 162 1.213 4.189 0.149 - 4TET H63 163 1.209 4.246 -0.021 - 4TET H64 164 1.454 4.027 -0.072 - 4TET H65 165 1.538 3.884 -0.250 - 4TET H66 166 1.000 3.655 -0.143 - 4TET H67 167 0.817 3.534 -0.261 - 4TET H68 168 0.814 3.534 -0.515 - 4TET H69 169 1.172 3.759 -0.518 - 4TET H70 170 0.911 3.580 -0.715 - 4TET H71 171 1.203 3.568 -0.658 - 4TET H72 172 0.923 3.829 -0.731 - 4TET H73 173 1.024 3.758 -0.855 - 4TET H74 174 1.099 3.831 -0.708 - 4TET H75 175 1.286 3.526 -0.350 - 4TET H76 176 1.400 3.392 -0.528 - 5CAP C89 177 1.731 2.517 1.010 - 5CAP O9 178 1.645 2.615 0.942 - 5CAP H77 179 1.711 2.511 1.116 - 5CAP H78 180 1.835 2.547 0.995 - 5CAP H79 181 1.715 2.416 0.970 - 6CAP C90 182 0.817 3.204 -0.824 - 6CAP C91 183 0.968 3.208 -0.774 - 6CAP C92 184 1.052 3.146 -0.879 - 6CAP C93 185 0.987 3.152 -0.637 - 6CAP O10 186 0.985 3.349 -0.766 - 6CAP C94 187 1.103 3.411 -0.733 - 6CAP O11 188 1.203 3.351 -0.701 - 6CAP H80 189 0.753 3.258 -0.754 - 6CAP H81 190 0.776 3.104 -0.833 - 6CAP H82 191 0.802 3.254 -0.919 - 6CAP H83 192 1.023 3.042 -0.900 - 6CAP H84 193 1.159 3.141 -0.852 - 6CAP H85 194 1.045 3.201 -0.972 - 6CAP H86 195 0.933 3.211 -0.563 - 6CAP H87 196 0.945 3.050 -0.631 - 6CAP H88 197 1.092 3.142 -0.609 - 4.32759 4.32759 4.32759 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 127200.0 - 197 - 1TET C1 1 1.363 2.650 0.976 - 1TET O1 2 1.334 2.717 1.073 - 1TET C2 3 1.359 2.725 0.851 - 1TET C3 4 1.432 2.681 0.741 - 1TET C4 5 1.424 2.748 0.617 - 1TET C5 6 1.351 2.868 0.609 - 1TET C6 7 1.345 2.937 0.478 - 1TET C7 8 1.329 2.872 0.353 - 1TET C8 9 1.347 2.946 0.233 - 1TET C9 10 1.363 3.080 0.230 - 1TET O2 11 1.375 3.139 0.109 - 1TET C10 12 1.362 3.281 0.099 - 1TET C11 13 1.378 3.146 0.349 - 1TET C12 14 1.376 3.078 0.471 - 1TET C13 15 1.292 2.730 0.332 - 1TET C14 16 1.179 2.671 0.393 - 1TET C15 17 1.143 2.537 0.361 - 1TET C16 18 1.218 2.458 0.272 - 1TET C17 19 1.333 2.511 0.218 - 1TET C18 20 1.369 2.646 0.244 - 1TET C19 21 1.415 2.429 0.119 - 1TET N1 22 1.545 2.478 0.101 - 1TET C20 23 1.347 2.427 -0.022 - 1TET C21 24 1.285 2.916 0.718 - 1TET C22 25 1.290 2.847 0.839 - 1TET H1 26 1.482 2.585 0.750 - 1TET H2 27 1.482 2.706 0.535 - 1TET H3 28 1.340 2.897 0.136 - 1TET H4 29 1.371 3.307 -0.006 - 1TET H5 30 1.440 3.330 0.156 - 1TET H6 31 1.259 3.310 0.127 - 1TET H7 32 1.399 3.253 0.353 - 1TET H8 33 1.402 3.133 0.561 - 1TET H9 34 1.119 2.731 0.462 - 1TET H10 35 1.054 2.490 0.404 - 1TET H11 36 1.203 2.351 0.259 - 1TET H12 37 1.462 2.682 0.200 - 1TET H13 38 1.421 2.327 0.159 - 1TET H14 39 1.554 2.556 0.035 - 1TET H15 40 1.336 2.530 -0.056 - 1TET H16 41 1.243 2.396 -0.010 - 1TET H17 42 1.404 2.362 -0.089 - 1TET H18 43 1.235 3.012 0.714 - 1TET H19 44 1.239 2.890 0.926 - 2TET C23 45 1.645 2.459 0.191 - 2TET O3 46 1.625 2.392 0.292 - 2TET C24 47 1.778 2.517 0.173 - 2TET C25 48 1.828 2.529 0.043 - 2TET C26 49 1.956 2.585 0.027 - 2TET C27 50 2.030 2.630 0.133 - 2TET C28 51 2.158 2.699 0.115 - 2TET C29 52 2.167 2.809 0.021 - 2TET C30 53 2.283 2.882 0.027 - 2TET C31 54 2.394 2.846 0.101 - 2TET O4 55 2.502 2.929 0.096 - 2TET C32 56 2.607 2.912 0.195 - 2TET C33 57 2.387 2.728 0.187 - 2TET C34 58 2.261 2.665 0.203 - 2TET C35 59 2.051 2.854 -0.059 - 2TET C36 60 2.080 2.876 -0.199 - 2TET C37 61 1.978 2.928 -0.276 - 2TET C38 62 1.849 2.954 -0.221 - 2TET C39 63 1.824 2.929 -0.086 - 2TET C40 64 1.927 2.885 -0.005 - 2TET C41 65 1.695 2.964 -0.022 - 2TET N2 66 1.584 2.962 -0.112 - 2TET C42 67 1.709 3.104 0.036 - 2TET C43 68 1.976 2.614 0.260 - 2TET C44 69 1.850 2.559 0.284 - 2TET H20 70 1.779 2.475 -0.038 - 2TET H21 71 1.987 2.587 -0.077 - 2TET H22 72 2.293 2.967 -0.039 - 2TET H23 73 2.690 2.981 0.178 - 2TET H24 74 2.647 2.810 0.195 - 2TET H25 75 2.558 2.927 0.291 - 2TET H26 76 2.469 2.690 0.246 - 2TET H27 77 2.246 2.583 0.272 - 2TET H28 78 2.179 2.863 -0.243 - 2TET H29 79 1.997 2.946 -0.381 - 2TET H30 80 1.771 2.999 -0.282 - 2TET H31 81 1.915 2.872 0.103 - 2TET H32 82 1.676 2.901 0.064 - 2TET H33 83 1.537 3.045 -0.147 - 2TET H34 84 1.774 3.094 0.124 - 2TET H35 85 1.616 3.148 0.070 - 2TET H36 86 1.754 3.162 -0.047 - 2TET H37 87 2.035 2.644 0.347 - 2TET H38 88 1.804 2.548 0.382 - 3TET C45 89 1.498 2.851 -0.123 - 3TET O5 90 1.537 2.746 -0.072 - 3TET C46 91 1.374 2.866 -0.204 - 3TET C47 92 1.313 2.992 -0.220 - 3TET C48 93 1.207 3.000 -0.306 - 3TET C49 94 1.161 2.899 -0.388 - 3TET C50 95 1.060 2.915 -0.492 - 3TET C51 96 1.074 2.886 -0.630 - 3TET C52 97 0.970 2.908 -0.723 - 3TET C53 98 0.851 2.968 -0.678 - 3TET O6 99 0.758 2.968 -0.774 - 3TET C54 100 0.631 3.025 -0.735 - 3TET C55 101 0.830 2.987 -0.543 - 3TET C56 102 0.934 2.959 -0.452 - 3TET C57 103 1.196 2.835 -0.687 - 3TET C58 104 1.203 2.707 -0.738 - 3TET C59 105 1.329 2.663 -0.783 - 3TET C60 106 1.443 2.741 -0.772 - 3TET C61 107 1.436 2.872 -0.723 - 3TET C62 108 1.312 2.918 -0.686 - 3TET C63 109 1.565 2.956 -0.711 - 3TET N3 110 1.546 3.058 -0.607 - 3TET C64 111 1.576 3.015 -0.848 - 3TET C65 112 1.220 2.775 -0.368 - 3TET C66 113 1.331 2.761 -0.279 - 3TET H39 114 1.338 3.086 -0.171 - 3TET H40 115 1.166 3.099 -0.319 - 3TET H41 116 0.978 2.881 -0.828 - 3TET H42 117 0.638 3.134 -0.743 - 3TET H43 118 0.592 2.987 -0.640 - 3TET H44 119 0.554 2.988 -0.805 - 3TET H45 120 0.736 3.014 -0.495 - 3TET H46 121 0.917 2.982 -0.348 - 3TET H47 122 1.113 2.647 -0.738 - 3TET H48 123 1.336 2.565 -0.828 - 3TET H49 124 1.538 2.692 -0.789 - 3TET H50 125 1.290 3.016 -0.646 - 3TET H51 126 1.650 2.889 -0.693 - 3TET H52 127 1.458 3.108 -0.595 - 3TET H53 128 1.602 2.938 -0.919 - 3TET H54 129 1.657 3.088 -0.841 - 3TET H55 130 1.484 3.071 -0.873 - 3TET H56 131 1.194 2.689 -0.429 - 3TET H57 132 1.382 2.666 -0.263 - 4TET C67 133 1.645 3.098 -0.517 - 4TET O7 134 1.758 3.056 -0.531 - 4TET C68 135 1.623 3.200 -0.412 - 4TET C69 136 1.728 3.274 -0.354 - 4TET C70 137 1.699 3.363 -0.252 - 4TET C71 138 1.569 3.401 -0.211 - 4TET C72 139 1.555 3.512 -0.107 - 4TET C73 140 1.459 3.620 -0.112 - 4TET C74 141 1.453 3.723 -0.016 - 4TET C75 142 1.546 3.722 0.089 - 4TET O8 143 1.545 3.833 0.174 - 4TET C76 144 1.630 3.837 0.294 - 4TET C77 145 1.632 3.612 0.103 - 4TET C78 146 1.641 3.516 0.004 - 4TET C79 147 1.362 3.633 -0.225 - 4TET C80 148 1.224 3.656 -0.203 - 4TET C81 149 1.132 3.676 -0.313 - 4TET C82 150 1.177 3.657 -0.445 - 4TET C83 151 1.311 3.642 -0.465 - 4TET C84 152 1.402 3.629 -0.360 - 4TET C85 153 1.367 3.625 -0.610 - 4TET N4 154 1.386 3.483 -0.635 - 4TET C86 155 1.503 3.692 -0.630 - 4TET C87 156 1.465 3.340 -0.278 - 4TET C88 157 1.489 3.234 -0.370 - 4TET H58 158 1.828 3.247 -0.389 - 4TET H59 159 1.788 3.402 -0.201 - 4TET H60 160 1.381 3.805 -0.021 - 4TET H61 161 1.604 3.920 0.359 - 4TET H62 162 1.737 3.844 0.272 - 4TET H63 163 1.612 3.749 0.357 - 4TET H64 164 1.697 3.607 0.189 - 4TET H65 165 1.714 3.437 0.005 - 4TET H66 166 1.186 3.657 -0.101 - 4TET H67 167 1.028 3.698 -0.291 - 4TET H68 168 1.105 3.653 -0.526 - 4TET H69 169 1.504 3.604 -0.388 - 4TET H70 170 1.291 3.674 -0.672 - 4TET H71 171 1.453 3.442 -0.571 - 4TET H72 172 1.525 3.693 -0.737 - 4TET H73 173 1.580 3.645 -0.570 - 4TET H74 174 1.500 3.796 -0.597 - 4TET H75 175 1.363 3.376 -0.260 - 4TET H76 176 1.401 3.191 -0.419 - 5CAP C89 177 1.366 2.458 1.109 - 5CAP O9 178 1.388 2.518 0.975 - 5CAP H77 179 1.277 2.498 1.157 - 5CAP H78 180 1.452 2.483 1.171 - 5CAP H79 181 1.346 2.354 1.083 - 6CAP C90 182 1.079 3.253 -0.839 - 6CAP C91 183 1.046 3.354 -0.726 - 6CAP C92 184 1.009 3.280 -0.599 - 6CAP C93 185 0.927 3.440 -0.779 - 6CAP O10 186 1.164 3.436 -0.692 - 6CAP C94 187 1.289 3.392 -0.662 - 6CAP O11 188 1.328 3.277 -0.642 - 6CAP H80 189 0.991 3.197 -0.871 - 6CAP H81 190 1.159 3.185 -0.806 - 6CAP H82 191 1.113 3.305 -0.929 - 6CAP H83 192 1.015 3.345 -0.511 - 6CAP H84 193 1.074 3.194 -0.581 - 6CAP H85 194 0.907 3.241 -0.606 - 6CAP H86 195 0.889 3.504 -0.700 - 6CAP H87 196 0.957 3.503 -0.864 - 6CAP H88 197 0.846 3.381 -0.823 - 4.32836 4.32836 4.32836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 129200.0 - 197 - 1TET C1 1 0.682 3.085 0.820 - 1TET O1 2 0.646 3.075 0.938 - 1TET C2 3 0.755 2.981 0.750 - 1TET C3 4 0.814 3.002 0.621 - 1TET C4 5 0.877 2.900 0.552 - 1TET C5 6 0.903 2.775 0.614 - 1TET C6 7 0.981 2.665 0.542 - 1TET C7 8 1.106 2.696 0.481 - 1TET C8 9 1.181 2.588 0.420 - 1TET C9 10 1.133 2.457 0.412 - 1TET O2 11 1.201 2.358 0.353 - 1TET C10 12 1.293 2.377 0.247 - 1TET C11 13 1.019 2.433 0.492 - 1TET C12 14 0.939 2.533 0.551 - 1TET C13 15 1.172 2.828 0.477 - 1TET C14 16 1.201 2.893 0.596 - 1TET C15 17 1.268 3.014 0.599 - 1TET C16 18 1.302 3.075 0.481 - 1TET C17 19 1.268 3.013 0.357 - 1TET C18 20 1.199 2.890 0.354 - 1TET C19 21 1.288 3.086 0.224 - 1TET N1 22 1.426 3.060 0.178 - 1TET C20 23 1.272 3.243 0.240 - 1TET C21 24 0.851 2.758 0.740 - 1TET C22 25 0.781 2.852 0.812 - 1TET H1 26 0.802 3.095 0.565 - 1TET H2 27 0.923 2.921 0.457 - 1TET H3 28 1.270 2.617 0.364 - 1TET H4 29 1.360 2.464 0.257 - 1TET H5 30 1.237 2.387 0.155 - 1TET H6 31 1.357 2.289 0.242 - 1TET H7 32 0.984 2.331 0.498 - 1TET H8 33 0.841 2.521 0.597 - 1TET H9 34 1.175 2.852 0.693 - 1TET H10 35 1.300 3.059 0.692 - 1TET H11 36 1.349 3.173 0.482 - 1TET H12 37 1.163 2.846 0.262 - 1TET H13 38 1.220 3.048 0.148 - 1TET H14 39 1.501 3.078 0.244 - 1TET H15 40 1.301 3.286 0.144 - 1TET H16 41 1.338 3.286 0.318 - 1TET H17 42 1.167 3.260 0.265 - 1TET H18 43 0.861 2.660 0.786 - 1TET H19 44 0.748 2.830 0.913 - 2TET C23 45 1.457 2.993 0.058 - 2TET O3 46 1.368 2.980 -0.024 - 2TET C24 47 1.591 2.929 0.037 - 2TET C25 48 1.609 2.801 0.003 - 2TET C26 49 1.737 2.746 -0.010 - 2TET C27 50 1.846 2.821 0.026 - 2TET C28 51 1.977 2.752 0.023 - 2TET C29 52 2.097 2.796 -0.039 - 2TET C30 53 2.210 2.711 -0.024 - 2TET C31 54 2.211 2.585 0.044 - 2TET O4 55 2.321 2.506 0.053 - 2TET C32 56 2.432 2.525 -0.037 - 2TET C33 57 2.092 2.550 0.111 - 2TET C34 58 1.982 2.632 0.094 - 2TET C35 59 2.106 2.915 -0.127 - 2TET C36 60 2.203 3.010 -0.093 - 2TET C37 61 2.219 3.129 -0.164 - 2TET C38 62 2.146 3.152 -0.278 - 2TET C39 63 2.046 3.050 -0.310 - 2TET C40 64 2.025 2.936 -0.232 - 2TET C41 65 1.958 3.084 -0.428 - 2TET N2 66 1.824 3.023 -0.415 - 2TET C42 67 2.035 3.067 -0.560 - 2TET C43 68 1.828 2.950 0.065 - 2TET C44 69 1.700 3.004 0.076 - 2TET H20 70 1.527 2.732 -0.014 - 2TET H21 71 1.739 2.645 -0.047 - 2TET H22 72 2.302 2.734 -0.078 - 2TET H23 73 2.476 2.625 -0.029 - 2TET H24 74 2.390 2.522 -0.138 - 2TET H25 75 2.508 2.447 -0.030 - 2TET H26 76 2.092 2.456 0.165 - 2TET H27 77 1.892 2.602 0.147 - 2TET H28 78 2.274 2.979 -0.016 - 2TET H29 79 2.296 3.200 -0.132 - 2TET H30 80 2.168 3.244 -0.331 - 2TET H31 81 1.946 2.869 -0.264 - 2TET H32 82 1.930 3.189 -0.421 - 2TET H33 83 1.813 2.958 -0.338 - 2TET H34 84 1.966 3.085 -0.644 - 2TET H35 85 2.078 2.967 -0.563 - 2TET H36 86 2.113 3.144 -0.558 - 2TET H37 87 1.920 3.001 0.089 - 2TET H38 88 1.682 3.103 0.116 - 3TET C45 89 1.714 3.053 -0.492 - 3TET O5 90 1.728 3.144 -0.567 - 3TET C46 91 1.588 2.980 -0.474 - 3TET C47 92 1.579 2.879 -0.374 - 3TET C48 93 1.481 2.784 -0.375 - 3TET C49 94 1.371 2.789 -0.466 - 3TET C50 95 1.283 2.677 -0.469 - 3TET C51 96 1.143 2.682 -0.474 - 3TET C52 97 1.064 2.570 -0.477 - 3TET C53 98 1.122 2.443 -0.480 - 3TET O6 99 1.038 2.335 -0.496 - 3TET C54 100 1.089 2.209 -0.451 - 3TET C55 101 1.256 2.429 -0.456 - 3TET C56 102 1.333 2.545 -0.458 - 3TET C57 103 1.065 2.804 -0.455 - 3TET C58 104 0.966 2.843 -0.542 - 3TET C59 105 0.899 2.970 -0.530 - 3TET C60 106 0.925 3.051 -0.418 - 3TET C61 107 1.028 3.008 -0.328 - 3TET C62 108 1.089 2.886 -0.348 - 3TET C63 109 1.066 3.086 -0.211 - 3TET N3 110 1.206 3.128 -0.218 - 3TET C64 111 1.045 3.012 -0.078 - 3TET C65 112 1.370 2.900 -0.548 - 3TET C66 113 1.473 2.997 -0.555 - 3TET H39 114 1.662 2.864 -0.306 - 3TET H40 115 1.479 2.700 -0.306 - 3TET H41 116 0.958 2.575 -0.496 - 3TET H42 117 1.002 2.142 -0.452 - 3TET H43 118 1.125 2.222 -0.348 - 3TET H44 119 1.168 2.179 -0.520 - 3TET H45 120 1.309 2.334 -0.451 - 3TET H46 121 1.440 2.534 -0.455 - 3TET H47 122 0.942 2.790 -0.633 - 3TET H48 123 0.827 2.999 -0.606 - 3TET H49 124 0.878 3.149 -0.405 - 3TET H50 125 1.168 2.849 -0.283 - 3TET H51 126 1.000 3.173 -0.206 - 3TET H52 127 1.272 3.065 -0.172 - 3TET H53 128 1.106 2.922 -0.073 - 3TET H54 129 0.939 2.990 -0.068 - 3TET H55 130 1.077 3.080 0.002 - 3TET H56 131 1.282 2.908 -0.612 - 3TET H57 132 1.472 3.071 -0.634 - 4TET C67 133 1.255 3.257 -0.236 - 4TET O7 134 1.179 3.347 -0.249 - 4TET C68 135 1.399 3.288 -0.225 - 4TET C69 136 1.500 3.187 -0.222 - 4TET C70 137 1.635 3.220 -0.221 - 4TET C71 138 1.682 3.355 -0.218 - 4TET C72 139 1.822 3.388 -0.190 - 4TET C73 140 1.881 3.503 -0.256 - 4TET C74 141 2.004 3.555 -0.212 - 4TET C75 142 2.077 3.492 -0.110 - 4TET O8 143 2.192 3.556 -0.074 - 4TET C76 144 2.237 3.534 0.058 - 4TET C77 145 2.024 3.373 -0.055 - 4TET C78 146 1.904 3.320 -0.098 - 4TET C79 147 1.826 3.576 -0.378 - 4TET C80 148 1.810 3.716 -0.387 - 4TET C81 149 1.778 3.784 -0.510 - 4TET C82 150 1.736 3.695 -0.618 - 4TET C83 151 1.742 3.558 -0.604 - 4TET C84 152 1.787 3.500 -0.486 - 4TET C85 153 1.692 3.477 -0.722 - 4TET N4 154 1.584 3.391 -0.679 - 4TET C86 155 1.803 3.397 -0.785 - 4TET C87 156 1.585 3.455 -0.229 - 4TET C88 157 1.447 3.420 -0.230 - 4TET H58 158 1.466 3.085 -0.232 - 4TET H59 159 1.706 3.138 -0.230 - 4TET H60 160 2.054 3.646 -0.246 - 4TET H61 161 2.304 3.619 0.081 - 4TET H62 162 2.295 3.441 0.069 - 4TET H63 163 2.158 3.527 0.133 - 4TET H64 164 2.084 3.326 0.023 - 4TET H65 165 1.859 3.230 -0.056 - 4TET H66 166 1.833 3.779 -0.301 - 4TET H67 167 1.782 3.892 -0.521 - 4TET H68 168 1.710 3.734 -0.715 - 4TET H69 169 1.779 3.391 -0.482 - 4TET H70 170 1.660 3.540 -0.806 - 4TET H71 171 1.611 3.295 -0.658 - 4TET H72 172 1.890 3.461 -0.805 - 4TET H73 173 1.770 3.350 -0.878 - 4TET H74 174 1.849 3.320 -0.722 - 4TET H75 175 1.605 3.560 -0.218 - 4TET H76 176 1.370 3.496 -0.229 - 5CAP C89 177 0.537 3.276 0.786 - 5CAP O9 178 0.644 3.189 0.738 - 5CAP H77 179 0.544 3.353 0.709 - 5CAP H78 180 0.564 3.318 0.883 - 5CAP H79 181 0.440 3.226 0.786 - 6CAP C90 182 1.162 3.205 -0.616 - 6CAP C91 183 1.217 3.332 -0.678 - 6CAP C92 184 1.186 3.452 -0.584 - 6CAP C93 185 1.163 3.353 -0.818 - 6CAP O10 186 1.360 3.311 -0.683 - 6CAP C94 187 1.447 3.413 -0.712 - 6CAP O11 188 1.413 3.514 -0.766 - 6CAP H80 189 1.195 3.113 -0.665 - 6CAP H81 190 1.053 3.219 -0.625 - 6CAP H82 191 1.178 3.185 -0.510 - 6CAP H83 192 1.205 3.551 -0.627 - 6CAP H84 193 1.246 3.447 -0.493 - 6CAP H85 194 1.080 3.449 -0.558 - 6CAP H86 195 1.187 3.454 -0.854 - 6CAP H87 196 1.211 3.282 -0.886 - 6CAP H88 197 1.054 3.349 -0.825 - 4.33386 4.33386 4.33386 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142400.0 - 197 - 1TET C1 1 1.742 3.205 0.509 - 1TET O1 2 1.745 3.310 0.579 - 1TET C2 3 1.616 3.179 0.428 - 1TET C3 4 1.608 3.076 0.330 - 1TET C4 5 1.492 3.063 0.252 - 1TET C5 6 1.379 3.140 0.268 - 1TET C6 7 1.258 3.112 0.180 - 1TET C7 8 1.199 2.986 0.157 - 1TET C8 9 1.089 2.969 0.065 - 1TET C9 10 1.039 3.082 -0.003 - 1TET O2 11 0.927 3.062 -0.080 - 1TET C10 12 0.862 3.174 -0.137 - 1TET C11 13 1.100 3.202 0.016 - 1TET C12 14 1.202 3.219 0.113 - 1TET C13 15 1.230 2.874 0.244 - 1TET C14 16 1.238 2.883 0.380 - 1TET C15 17 1.271 2.773 0.459 - 1TET C16 18 1.304 2.646 0.396 - 1TET C17 19 1.298 2.636 0.259 - 1TET C18 20 1.256 2.752 0.186 - 1TET C19 21 1.333 2.502 0.195 - 1TET N1 22 1.479 2.496 0.175 - 1TET C20 23 1.258 2.477 0.068 - 1TET C21 24 1.386 3.240 0.361 - 1TET C22 25 1.496 3.252 0.445 - 1TET H1 26 1.685 3.002 0.310 - 1TET H2 27 1.496 2.982 0.181 - 1TET H3 28 1.043 2.872 0.050 - 1TET H4 29 0.935 3.224 -0.202 - 1TET H5 30 0.823 3.238 -0.058 - 1TET H6 31 0.786 3.137 -0.205 - 1TET H7 32 1.076 3.289 -0.046 - 1TET H8 33 1.241 3.319 0.130 - 1TET H9 34 1.234 2.981 0.427 - 1TET H10 35 1.269 2.788 0.566 - 1TET H11 36 1.330 2.556 0.452 - 1TET H12 37 1.246 2.749 0.078 - 1TET H13 38 1.299 2.426 0.267 - 1TET H14 39 1.512 2.543 0.091 - 1TET H15 40 1.286 2.382 0.021 - 1TET H16 41 1.283 2.555 -0.005 - 1TET H17 42 1.149 2.482 0.080 - 1TET H18 43 1.299 3.304 0.371 - 1TET H19 44 1.503 3.326 0.525 - 2TET C23 45 1.572 2.448 0.259 - 2TET O3 46 1.535 2.413 0.370 - 2TET C24 47 1.716 2.450 0.220 - 2TET C25 48 1.755 2.465 0.083 - 2TET C26 49 1.887 2.486 0.045 - 2TET C27 50 1.991 2.517 0.146 - 2TET C28 51 2.128 2.569 0.111 - 2TET C29 52 2.157 2.668 0.017 - 2TET C30 53 2.292 2.712 0.005 - 2TET C31 54 2.396 2.665 0.083 - 2TET O4 55 2.520 2.715 0.058 - 2TET C32 56 2.637 2.641 0.092 - 2TET C33 57 2.371 2.559 0.173 - 2TET C34 58 2.234 2.519 0.188 - 2TET C35 59 2.047 2.727 -0.062 - 2TET C36 60 2.058 2.730 -0.199 - 2TET C37 61 1.960 2.793 -0.274 - 2TET C38 62 1.849 2.856 -0.212 - 2TET C39 63 1.837 2.847 -0.071 - 2TET C40 64 1.931 2.779 -0.000 - 2TET C41 65 1.722 2.914 0.006 - 2TET N2 66 1.596 2.911 -0.068 - 2TET C42 67 1.756 3.054 0.037 - 2TET C43 68 1.949 2.503 0.283 - 2TET C44 69 1.817 2.470 0.317 - 2TET H20 70 1.676 2.450 0.011 - 2TET H21 71 1.909 2.488 -0.062 - 2TET H22 72 2.313 2.793 -0.065 - 2TET H23 73 2.671 2.647 0.196 - 2TET H24 74 2.719 2.684 0.035 - 2TET H25 75 2.626 2.536 0.061 - 2TET H26 76 2.453 2.510 0.223 - 2TET H27 77 2.226 2.445 0.266 - 2TET H28 78 2.145 2.685 -0.247 - 2TET H29 79 1.968 2.793 -0.382 - 2TET H30 80 1.781 2.911 -0.276 - 2TET H31 81 1.922 2.778 0.108 - 2TET H32 82 1.708 2.861 0.101 - 2TET H33 83 1.577 2.980 -0.141 - 2TET H34 84 1.835 3.065 0.113 - 2TET H35 85 1.666 3.106 0.073 - 2TET H36 86 1.797 3.109 -0.048 - 2TET H37 87 2.013 2.531 0.366 - 2TET H38 88 1.776 2.467 0.417 - 3TET C45 89 1.517 2.795 -0.087 - 3TET O5 90 1.552 2.688 -0.049 - 3TET C46 91 1.399 2.805 -0.177 - 3TET C47 92 1.330 2.927 -0.179 - 3TET C48 93 1.224 2.940 -0.271 - 3TET C49 94 1.188 2.836 -0.354 - 3TET C50 95 1.074 2.842 -0.442 - 3TET C51 96 1.080 2.828 -0.585 - 3TET C52 97 0.963 2.838 -0.659 - 3TET C53 98 0.835 2.857 -0.596 - 3TET O6 99 0.713 2.872 -0.661 - 3TET C54 100 0.699 2.796 -0.776 - 3TET C55 101 0.833 2.869 -0.459 - 3TET C56 102 0.950 2.865 -0.379 - 3TET C57 103 1.213 2.813 -0.648 - 3TET C58 104 1.243 2.704 -0.734 - 3TET C59 105 1.374 2.682 -0.780 - 3TET C60 106 1.474 2.774 -0.751 - 3TET C61 107 1.446 2.889 -0.671 - 3TET C62 108 1.317 2.909 -0.619 - 3TET C63 109 1.555 2.996 -0.646 - 3TET N3 110 1.534 3.080 -0.526 - 3TET C64 111 1.558 3.087 -0.771 - 3TET C65 112 1.253 2.712 -0.347 - 3TET C66 113 1.360 2.699 -0.257 - 3TET H39 114 1.355 3.005 -0.109 - 3TET H40 115 1.168 3.033 -0.266 - 3TET H41 116 0.977 2.814 -0.764 - 3TET H42 117 0.762 2.826 -0.860 - 3TET H43 118 0.596 2.802 -0.812 - 3TET H44 119 0.715 2.691 -0.752 - 3TET H45 120 0.737 2.885 -0.413 - 3TET H46 121 0.938 2.885 -0.273 - 3TET H47 122 1.173 2.626 -0.759 - 3TET H48 123 1.410 2.589 -0.824 - 3TET H49 124 1.575 2.749 -0.784 - 3TET H50 125 1.290 2.991 -0.554 - 3TET H51 126 1.651 2.948 -0.628 - 3TET H52 127 1.457 3.147 -0.523 - 3TET H53 128 1.636 3.162 -0.755 - 3TET H54 129 1.461 3.138 -0.777 - 3TET H55 130 1.590 3.033 -0.859 - 3TET H56 131 1.230 2.621 -0.402 - 3TET H57 132 1.412 2.604 -0.256 - 4TET C67 133 1.646 3.126 -0.450 - 4TET O7 134 1.766 3.102 -0.477 - 4TET C68 135 1.618 3.207 -0.328 - 4TET C69 136 1.715 3.287 -0.271 - 4TET C70 137 1.697 3.359 -0.154 - 4TET C71 138 1.569 3.353 -0.088 - 4TET C72 139 1.548 3.437 0.032 - 4TET C73 140 1.445 3.530 0.054 - 4TET C74 141 1.442 3.609 0.173 - 4TET C75 142 1.537 3.601 0.268 - 4TET O8 143 1.519 3.683 0.374 - 4TET C76 144 1.597 3.654 0.487 - 4TET C77 145 1.644 3.508 0.242 - 4TET C78 146 1.640 3.426 0.133 - 4TET C79 147 1.347 3.567 -0.052 - 4TET C80 148 1.214 3.579 -0.015 - 4TET C81 149 1.118 3.608 -0.109 - 4TET C82 150 1.156 3.624 -0.244 - 4TET C83 151 1.289 3.603 -0.281 - 4TET C84 152 1.385 3.574 -0.188 - 4TET C85 153 1.327 3.606 -0.430 - 4TET N4 154 1.351 3.468 -0.474 - 4TET C86 155 1.445 3.696 -0.462 - 4TET C87 156 1.463 3.271 -0.149 - 4TET C88 157 1.489 3.199 -0.269 - 4TET H58 158 1.812 3.295 -0.320 - 4TET H59 159 1.781 3.411 -0.108 - 4TET H60 160 1.359 3.677 0.191 - 4TET H61 161 1.584 3.548 0.505 - 4TET H62 162 1.569 3.714 0.575 - 4TET H63 163 1.703 3.670 0.463 - 4TET H64 164 1.731 3.503 0.305 - 4TET H65 165 1.722 3.356 0.137 - 4TET H66 166 1.173 3.581 0.085 - 4TET H67 167 1.014 3.622 -0.076 - 4TET H68 168 1.082 3.644 -0.320 - 4TET H69 169 1.488 3.562 -0.220 - 4TET H70 170 1.242 3.643 -0.489 - 4TET H71 171 1.429 3.421 -0.428 - 4TET H72 172 1.471 3.703 -0.567 - 4TET H73 173 1.536 3.667 -0.408 - 4TET H74 174 1.413 3.800 -0.446 - 4TET H75 175 1.365 3.274 -0.102 - 4TET H76 176 1.410 3.140 -0.313 - 5CAP C89 177 1.953 3.137 0.599 - 5CAP O9 178 1.837 3.112 0.513 - 5CAP H77 179 1.926 3.169 0.700 - 5CAP H78 180 2.022 3.210 0.557 - 5CAP H79 181 2.011 3.044 0.599 - 6CAP C90 182 1.095 3.223 -0.745 - 6CAP C91 183 1.054 3.317 -0.623 - 6CAP C92 184 1.014 3.230 -0.501 - 6CAP C93 185 0.931 3.403 -0.663 - 6CAP O10 186 1.155 3.421 -0.599 - 6CAP C94 187 1.271 3.384 -0.543 - 6CAP O11 188 1.320 3.276 -0.550 - 6CAP H80 189 1.013 3.174 -0.800 - 6CAP H81 190 1.164 3.146 -0.709 - 6CAP H82 191 1.138 3.286 -0.822 - 6CAP H83 192 1.088 3.160 -0.463 - 6CAP H84 193 0.928 3.166 -0.524 - 6CAP H85 194 0.982 3.290 -0.415 - 6CAP H86 195 0.841 3.351 -0.697 - 6CAP H87 196 0.906 3.466 -0.578 - 6CAP H88 197 0.956 3.470 -0.747 - 4.31228 4.31228 4.31228 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 143800.0 - 197 - 1TET C1 1 1.741 2.933 0.597 - 1TET O1 2 1.763 3.028 0.675 - 1TET C2 3 1.624 2.947 0.510 - 1TET C3 4 1.599 2.855 0.404 - 1TET C4 5 1.487 2.870 0.320 - 1TET C5 6 1.401 2.979 0.339 - 1TET C6 7 1.305 3.013 0.229 - 1TET C7 8 1.205 2.923 0.183 - 1TET C8 9 1.103 2.972 0.095 - 1TET C9 10 1.107 3.103 0.045 - 1TET O2 11 1.007 3.150 -0.036 - 1TET C10 12 0.929 3.257 0.022 - 1TET C11 13 1.213 3.184 0.087 - 1TET C12 14 1.310 3.140 0.182 - 1TET C13 15 1.189 2.785 0.228 - 1TET C14 16 1.109 2.763 0.338 - 1TET C15 17 1.099 2.633 0.384 - 1TET C16 18 1.168 2.527 0.326 - 1TET C17 19 1.252 2.549 0.210 - 1TET C18 20 1.259 2.681 0.163 - 1TET C19 21 1.343 2.442 0.161 - 1TET N1 22 1.482 2.492 0.162 - 1TET C20 23 1.306 2.395 0.021 - 1TET C21 24 1.416 3.070 0.444 - 1TET C22 25 1.531 3.050 0.531 - 1TET H1 26 1.666 2.771 0.391 - 1TET H2 27 1.472 2.805 0.236 - 1TET H3 28 1.022 2.907 0.064 - 1TET H4 29 0.823 3.233 0.007 - 1TET H5 30 0.950 3.351 -0.030 - 1TET H6 31 0.949 3.266 0.129 - 1TET H7 32 1.208 3.286 0.050 - 1TET H8 33 1.380 3.213 0.219 - 1TET H9 34 1.053 2.847 0.378 - 1TET H10 35 1.037 2.618 0.473 - 1TET H11 36 1.168 2.426 0.366 - 1TET H12 37 1.314 2.717 0.077 - 1TET H13 38 1.345 2.352 0.223 - 1TET H14 39 1.504 2.565 0.095 - 1TET H15 40 1.366 2.308 -0.009 - 1TET H16 41 1.332 2.470 -0.054 - 1TET H17 42 1.202 2.367 0.007 - 1TET H18 43 1.341 3.147 0.457 - 1TET H19 44 1.547 3.113 0.617 - 2TET C23 45 1.574 2.463 0.251 - 2TET O3 46 1.551 2.403 0.357 - 2TET C24 47 1.716 2.507 0.231 - 2TET C25 48 1.773 2.519 0.107 - 2TET C26 49 1.908 2.561 0.096 - 2TET C27 50 1.983 2.604 0.208 - 2TET C28 51 2.127 2.645 0.187 - 2TET C29 52 2.159 2.742 0.089 - 2TET C30 53 2.293 2.787 0.081 - 2TET C31 54 2.397 2.747 0.168 - 2TET O4 55 2.520 2.803 0.151 - 2TET C32 56 2.627 2.774 0.233 - 2TET C33 57 2.356 2.661 0.273 - 2TET C34 58 2.225 2.605 0.280 - 2TET C35 59 2.058 2.809 0.007 - 2TET C36 60 2.094 2.822 -0.127 - 2TET C37 61 2.003 2.893 -0.209 - 2TET C38 62 1.873 2.931 -0.168 - 2TET C39 63 1.838 2.911 -0.033 - 2TET C40 64 1.936 2.859 0.057 - 2TET C41 65 1.705 2.948 0.026 - 2TET N2 66 1.600 2.939 -0.076 - 2TET C42 67 1.702 3.091 0.073 - 2TET C43 68 1.921 2.594 0.335 - 2TET C44 69 1.786 2.546 0.344 - 2TET H20 70 1.718 2.497 0.016 - 2TET H21 71 1.959 2.571 0.001 - 2TET H22 72 2.317 2.857 0.001 - 2TET H23 73 2.720 2.823 0.202 - 2TET H24 74 2.646 2.667 0.229 - 2TET H25 75 2.615 2.804 0.338 - 2TET H26 76 2.429 2.627 0.346 - 2TET H27 77 2.197 2.531 0.355 - 2TET H28 78 2.185 2.782 -0.170 - 2TET H29 79 2.038 2.913 -0.310 - 2TET H30 80 1.810 2.985 -0.238 - 2TET H31 81 1.907 2.846 0.161 - 2TET H32 82 1.689 2.879 0.109 - 2TET H33 83 1.569 3.021 -0.128 - 2TET H34 84 1.604 3.141 0.074 - 2TET H35 85 1.762 3.157 0.010 - 2TET H36 86 1.734 3.090 0.178 - 2TET H37 87 1.961 2.641 0.424 - 2TET H38 88 1.739 2.546 0.442 - 3TET C45 89 1.528 2.824 -0.103 - 3TET O5 90 1.546 2.718 -0.037 - 3TET C46 91 1.403 2.836 -0.178 - 3TET C47 92 1.332 2.963 -0.176 - 3TET C48 93 1.220 2.974 -0.262 - 3TET C49 94 1.177 2.866 -0.340 - 3TET C50 95 1.062 2.886 -0.430 - 3TET C51 96 1.070 2.855 -0.571 - 3TET C52 97 0.947 2.865 -0.644 - 3TET C53 98 0.830 2.918 -0.590 - 3TET O6 99 0.712 2.921 -0.665 - 3TET C54 100 0.727 3.007 -0.779 - 3TET C55 101 0.829 2.946 -0.452 - 3TET C56 102 0.943 2.933 -0.375 - 3TET C57 103 1.188 2.813 -0.631 - 3TET C58 104 1.199 2.700 -0.700 - 3TET C59 105 1.316 2.665 -0.770 - 3TET C60 106 1.421 2.757 -0.767 - 3TET C61 107 1.409 2.878 -0.701 - 3TET C62 108 1.294 2.904 -0.628 - 3TET C63 109 1.538 2.974 -0.700 - 3TET N3 110 1.531 3.073 -0.596 - 3TET C64 111 1.536 3.049 -0.837 - 3TET C65 112 1.239 2.740 -0.332 - 3TET C66 113 1.356 2.726 -0.254 - 3TET H39 114 1.354 3.045 -0.110 - 3TET H40 115 1.160 3.065 -0.263 - 3TET H41 116 0.947 2.828 -0.746 - 3TET H42 117 0.756 3.106 -0.744 - 3TET H43 118 0.632 3.020 -0.833 - 3TET H44 119 0.799 2.972 -0.854 - 3TET H45 120 0.745 2.997 -0.408 - 3TET H46 121 0.930 2.940 -0.267 - 3TET H47 122 1.118 2.626 -0.696 - 3TET H48 123 1.320 2.568 -0.817 - 3TET H49 124 1.511 2.731 -0.822 - 3TET H50 125 1.270 2.994 -0.573 - 3TET H51 126 1.627 2.912 -0.688 - 3TET H52 127 1.479 3.159 -0.612 - 3TET H53 128 1.442 3.100 -0.861 - 3TET H54 129 1.553 2.972 -0.914 - 3TET H55 130 1.613 3.126 -0.840 - 3TET H56 131 1.203 2.655 -0.391 - 3TET H57 132 1.415 2.635 -0.247 - 4TET C67 133 1.602 3.071 -0.476 - 4TET O7 134 1.678 2.979 -0.454 - 4TET C68 135 1.595 3.172 -0.373 - 4TET C69 136 1.708 3.237 -0.317 - 4TET C70 137 1.696 3.330 -0.217 - 4TET C71 138 1.572 3.353 -0.156 - 4TET C72 139 1.557 3.451 -0.045 - 4TET C73 140 1.459 3.552 -0.036 - 4TET C74 141 1.451 3.636 0.073 - 4TET C75 142 1.544 3.627 0.177 - 4TET O8 143 1.528 3.724 0.272 - 4TET C76 144 1.639 3.742 0.361 - 4TET C77 145 1.635 3.527 0.179 - 4TET C78 146 1.650 3.445 0.063 - 4TET C79 147 1.357 3.581 -0.146 - 4TET C80 148 1.221 3.593 -0.118 - 4TET C81 149 1.128 3.596 -0.219 - 4TET C82 150 1.164 3.600 -0.353 - 4TET C83 151 1.297 3.608 -0.387 - 4TET C84 152 1.392 3.585 -0.285 - 4TET C85 153 1.344 3.636 -0.531 - 4TET N4 154 1.381 3.513 -0.591 - 4TET C86 155 1.451 3.745 -0.547 - 4TET C87 156 1.459 3.296 -0.212 - 4TET C88 157 1.471 3.206 -0.321 - 4TET H58 158 1.811 3.216 -0.345 - 4TET H59 159 1.788 3.377 -0.184 - 4TET H60 160 1.379 3.716 0.085 - 4TET H61 161 1.624 3.829 0.425 - 4TET H62 162 1.724 3.753 0.292 - 4TET H63 163 1.660 3.654 0.422 - 4TET H64 164 1.709 3.523 0.259 - 4TET H65 165 1.737 3.380 0.059 - 4TET H66 166 1.190 3.592 -0.014 - 4TET H67 167 1.021 3.587 -0.201 - 4TET H68 168 1.092 3.594 -0.436 - 4TET H69 169 1.496 3.581 -0.320 - 4TET H70 170 1.257 3.670 -0.589 - 4TET H71 171 1.476 3.475 -0.581 - 4TET H72 172 1.437 3.819 -0.466 - 4TET H73 173 1.440 3.795 -0.643 - 4TET H74 174 1.550 3.700 -0.537 - 4TET H75 175 1.359 3.305 -0.172 - 4TET H76 176 1.382 3.164 -0.365 - 5CAP C89 177 1.943 2.819 0.645 - 5CAP O9 178 1.813 2.814 0.582 - 5CAP H77 179 1.942 2.812 0.753 - 5CAP H78 180 1.994 2.913 0.623 - 5CAP H79 181 2.005 2.739 0.604 - 6CAP C90 182 1.075 3.229 -0.757 - 6CAP C91 183 1.072 3.321 -0.629 - 6CAP C92 184 1.073 3.236 -0.500 - 6CAP C93 185 0.931 3.386 -0.635 - 6CAP O10 186 1.167 3.431 -0.635 - 6CAP C94 187 1.300 3.408 -0.623 - 6CAP O11 188 1.358 3.306 -0.638 - 6CAP H80 189 1.078 3.293 -0.845 - 6CAP H81 190 0.983 3.170 -0.766 - 6CAP H82 191 1.159 3.159 -0.764 - 6CAP H83 192 0.992 3.164 -0.507 - 6CAP H84 193 1.047 3.293 -0.410 - 6CAP H85 194 1.169 3.185 -0.488 - 6CAP H86 195 0.905 3.411 -0.738 - 6CAP H87 196 0.856 3.315 -0.599 - 6CAP H88 197 0.920 3.481 -0.584 - 4.32676 4.32676 4.32676 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146400.0 - 197 - 1TET C1 1 1.150 1.920 0.479 - 1TET O1 2 1.150 1.826 0.555 - 1TET C2 3 1.122 2.053 0.528 - 1TET C3 4 1.118 2.082 0.665 - 1TET C4 5 1.086 2.211 0.717 - 1TET C5 6 1.051 2.316 0.629 - 1TET C6 7 1.016 2.452 0.674 - 1TET C7 8 1.066 2.514 0.792 - 1TET C8 9 1.002 2.637 0.834 - 1TET C9 10 0.894 2.696 0.760 - 1TET O2 11 0.828 2.806 0.798 - 1TET C10 12 0.840 2.855 0.931 - 1TET C11 13 0.859 2.634 0.643 - 1TET C12 14 0.913 2.518 0.603 - 1TET C13 15 1.201 2.482 0.854 - 1TET C14 16 1.201 2.465 0.998 - 1TET C15 17 1.312 2.435 1.070 - 1TET C16 18 1.433 2.417 1.010 - 1TET C17 19 1.443 2.420 0.869 - 1TET C18 20 1.327 2.464 0.796 - 1TET C19 21 1.577 2.388 0.809 - 1TET N1 22 1.616 2.499 0.722 - 1TET C20 23 1.578 2.258 0.729 - 1TET C21 24 1.053 2.290 0.492 - 1TET C22 25 1.091 2.160 0.443 - 1TET H1 26 1.145 2.002 0.734 - 1TET H2 27 1.091 2.226 0.824 - 1TET H3 28 1.044 2.684 0.921 - 1TET H4 29 0.837 2.777 1.009 - 1TET H5 30 0.754 2.920 0.943 - 1TET H6 31 0.932 2.911 0.950 - 1TET H7 32 0.774 2.672 0.585 - 1TET H8 33 0.876 2.472 0.511 - 1TET H9 34 1.109 2.479 1.055 - 1TET H10 35 1.311 2.427 1.178 - 1TET H11 36 1.515 2.388 1.076 - 1TET H12 37 1.335 2.477 0.688 - 1TET H13 38 1.648 2.372 0.891 - 1TET H14 39 1.547 2.542 0.660 - 1TET H15 40 1.527 2.276 0.634 - 1TET H16 41 1.522 2.177 0.777 - 1TET H17 42 1.681 2.229 0.705 - 1TET H18 43 1.045 2.376 0.425 - 1TET H19 44 1.089 2.147 0.335 - 2TET C23 45 1.742 2.539 0.690 - 2TET O3 46 1.830 2.467 0.725 - 2TET C24 47 1.769 2.659 0.611 - 2TET C25 48 1.686 2.770 0.604 - 2TET C26 49 1.731 2.890 0.546 - 2TET C27 50 1.858 2.896 0.489 - 2TET C28 51 1.896 3.018 0.415 - 2TET C29 52 1.810 3.088 0.329 - 2TET C30 53 1.866 3.195 0.255 - 2TET C31 54 1.997 3.241 0.270 - 2TET O4 55 2.042 3.340 0.191 - 2TET C32 56 2.181 3.367 0.180 - 2TET C33 57 2.081 3.169 0.357 - 2TET C34 58 2.025 3.061 0.423 - 2TET C35 59 1.676 3.043 0.289 - 2TET C36 60 1.573 3.130 0.289 - 2TET C37 61 1.441 3.097 0.252 - 2TET C38 62 1.416 2.960 0.225 - 2TET C39 63 1.515 2.868 0.227 - 2TET C40 64 1.645 2.910 0.257 - 2TET C41 65 1.490 2.720 0.196 - 2TET N2 66 1.414 2.704 0.072 - 2TET C42 67 1.399 2.664 0.315 - 2TET C43 68 1.945 2.784 0.496 - 2TET C44 69 1.898 2.667 0.555 - 2TET H20 70 1.595 2.776 0.662 - 2TET H21 71 1.661 2.973 0.535 - 2TET H22 72 1.801 3.245 0.184 - 2TET H23 73 2.231 3.356 0.276 - 2TET H24 74 2.200 3.470 0.147 - 2TET H25 75 2.215 3.299 0.102 - 2TET H26 76 2.187 3.188 0.371 - 2TET H27 77 2.100 3.015 0.487 - 2TET H28 78 1.592 3.232 0.322 - 2TET H29 79 1.360 3.168 0.247 - 2TET H30 80 1.321 2.924 0.190 - 2TET H31 81 1.727 2.837 0.251 - 2TET H32 82 1.583 2.663 0.199 - 2TET H33 83 1.359 2.783 0.037 - 2TET H34 84 1.367 2.565 0.282 - 2TET H35 85 1.303 2.713 0.331 - 2TET H36 86 1.463 2.649 0.403 - 2TET H37 87 2.038 2.785 0.442 - 2TET H38 88 1.965 2.582 0.562 - 3TET C45 89 1.436 2.607 -0.024 - 3TET O5 90 1.514 2.522 0.010 - 3TET C46 91 1.394 2.630 -0.167 - 3TET C47 92 1.416 2.525 -0.263 - 3TET C48 93 1.377 2.546 -0.400 - 3TET C49 94 1.302 2.660 -0.439 - 3TET C50 95 1.251 2.673 -0.574 - 3TET C51 96 1.279 2.790 -0.650 - 3TET C52 97 1.244 2.786 -0.786 - 3TET C53 98 1.173 2.682 -0.845 - 3TET O6 99 1.138 2.680 -0.976 - 3TET C54 100 1.148 2.796 -1.057 - 3TET C55 101 1.140 2.576 -0.769 - 3TET C56 102 1.170 2.576 -0.632 - 3TET C57 103 1.350 2.910 -0.596 - 3TET C58 104 1.477 2.900 -0.546 - 3TET C59 105 1.547 3.015 -0.495 - 3TET C60 106 1.489 3.136 -0.497 - 3TET C61 107 1.355 3.149 -0.547 - 3TET C62 108 1.295 3.039 -0.608 - 3TET C63 109 1.291 3.280 -0.522 - 3TET N3 110 1.351 3.361 -0.626 - 3TET C64 111 1.315 3.349 -0.384 - 3TET C65 112 1.280 2.758 -0.340 - 3TET C66 113 1.326 2.745 -0.209 - 3TET H39 114 1.462 2.432 -0.234 - 3TET H40 115 1.383 2.467 -0.472 - 3TET H41 116 1.268 2.866 -0.857 - 3TET H42 117 1.252 2.812 -1.089 - 3TET H43 118 1.115 2.883 -0.999 - 3TET H44 119 1.087 2.799 -1.149 - 3TET H45 120 1.085 2.494 -0.811 - 3TET H46 121 1.142 2.484 -0.583 - 3TET H47 122 1.522 2.802 -0.534 - 3TET H48 123 1.648 3.012 -0.453 - 3TET H49 124 1.543 3.220 -0.456 - 3TET H50 125 1.197 3.041 -0.654 - 3TET H51 126 1.183 3.275 -0.540 - 3TET H52 127 1.442 3.401 -0.606 - 3TET H53 128 1.303 3.283 -0.298 - 3TET H54 129 1.250 3.437 -0.382 - 3TET H55 130 1.416 3.391 -0.380 - 3TET H56 131 1.223 2.844 -0.370 - 3TET H57 132 1.294 2.819 -0.137 - 4TET C67 133 1.300 3.379 -0.750 - 4TET O7 134 1.190 3.332 -0.777 - 4TET C68 135 1.379 3.460 -0.846 - 4TET C69 136 1.318 3.522 -0.957 - 4TET C70 137 1.390 3.592 -1.047 - 4TET C71 138 1.527 3.605 -1.038 - 4TET C72 139 1.597 3.673 -1.144 - 4TET C73 140 1.689 3.771 -1.129 - 4TET C74 141 1.762 3.831 -1.237 - 4TET C75 142 1.733 3.797 -1.366 - 4TET O8 143 1.799 3.845 -1.476 - 4TET C76 144 1.887 3.958 -1.454 - 4TET C77 145 1.634 3.705 -1.387 - 4TET C78 146 1.562 3.644 -1.282 - 4TET C79 147 1.732 3.825 -0.994 - 4TET C80 148 1.859 3.803 -0.947 - 4TET C81 149 1.892 3.837 -0.815 - 4TET C82 150 1.793 3.887 -0.723 - 4TET C83 151 1.665 3.920 -0.772 - 4TET C84 152 1.640 3.892 -0.907 - 4TET C85 153 1.563 3.964 -0.675 - 4TET N4 154 1.470 3.853 -0.647 - 4TET C86 155 1.483 4.079 -0.729 - 4TET C87 156 1.594 3.538 -0.934 - 4TET C88 157 1.521 3.467 -0.839 - 4TET H58 158 1.211 3.521 -0.976 - 4TET H59 159 1.344 3.638 -1.135 - 4TET H60 160 1.832 3.910 -1.212 - 4TET H61 161 1.927 3.986 -1.552 - 4TET H62 162 1.961 3.919 -1.383 - 4TET H63 163 1.828 4.037 -1.409 - 4TET H64 164 1.606 3.676 -1.488 - 4TET H65 165 1.485 3.576 -1.314 - 4TET H66 166 1.930 3.748 -1.006 - 4TET H67 167 1.991 3.820 -0.774 - 4TET H68 168 1.821 3.903 -0.620 - 4TET H69 169 1.540 3.908 -0.943 - 4TET H70 170 1.614 3.990 -0.581 - 4TET H71 171 1.407 3.825 -0.722 - 4TET H72 172 1.546 4.166 -0.748 - 4TET H73 173 1.419 4.112 -0.646 - 4TET H74 174 1.418 4.065 -0.816 - 4TET H75 175 1.702 3.552 -0.925 - 4TET H76 176 1.584 3.420 -0.764 - 5CAP C89 177 1.240 1.796 0.304 - 5CAP O9 178 1.183 1.916 0.350 - 5CAP H77 179 1.278 1.737 0.388 - 5CAP H78 180 1.317 1.819 0.229 - 5CAP H79 181 1.157 1.737 0.263 - 6CAP C90 182 1.680 3.539 -0.447 - 6CAP C91 183 1.644 3.674 -0.382 - 6CAP C92 184 1.774 3.731 -0.328 - 6CAP C93 185 1.542 3.652 -0.272 - 6CAP O10 186 1.600 3.783 -0.471 - 6CAP C94 187 1.499 3.752 -0.556 - 6CAP O11 188 1.413 3.667 -0.545 - 6CAP H80 189 1.594 3.486 -0.492 - 6CAP H81 190 1.725 3.464 -0.381 - 6CAP H82 191 1.755 3.558 -0.525 - 6CAP H83 192 1.845 3.748 -0.409 - 6CAP H84 193 1.816 3.656 -0.260 - 6CAP H85 194 1.752 3.820 -0.269 - 6CAP H86 195 1.521 3.746 -0.222 - 6CAP H87 196 1.447 3.620 -0.317 - 6CAP H88 197 1.572 3.577 -0.199 - 4.33405 4.33405 4.33405 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146600.0 - 197 - 1TET C1 1 0.709 2.427 0.738 - 1TET O1 2 0.666 2.313 0.710 - 1TET C2 3 0.833 2.429 0.820 - 1TET C3 4 0.867 2.315 0.895 - 1TET C4 5 0.977 2.318 0.987 - 1TET C5 6 1.046 2.434 1.009 - 1TET C6 7 1.152 2.443 1.118 - 1TET C7 8 1.279 2.385 1.109 - 1TET C8 9 1.371 2.394 1.212 - 1TET C9 10 1.350 2.471 1.320 - 1TET O2 11 1.446 2.480 1.413 - 1TET C10 12 1.437 2.547 1.534 - 1TET C11 13 1.232 2.544 1.331 - 1TET C12 14 1.129 2.526 1.232 - 1TET C13 15 1.311 2.292 0.995 - 1TET C14 16 1.374 2.162 1.016 - 1TET C15 17 1.398 2.079 0.913 - 1TET C16 18 1.376 2.120 0.784 - 1TET C17 19 1.309 2.243 0.753 - 1TET C18 20 1.284 2.326 0.862 - 1TET C19 21 1.288 2.286 0.610 - 1TET N1 22 1.381 2.390 0.567 - 1TET C20 23 1.148 2.349 0.601 - 1TET C21 24 1.016 2.547 0.931 - 1TET C22 25 0.912 2.541 0.842 - 1TET H1 26 0.796 2.234 0.879 - 1TET H2 27 1.012 2.231 1.043 - 1TET H3 28 1.467 2.344 1.207 - 1TET H4 29 1.412 2.652 1.516 - 1TET H5 30 1.535 2.551 1.582 - 1TET H6 31 1.361 2.505 1.601 - 1TET H7 32 1.216 2.604 1.420 - 1TET H8 33 1.034 2.576 1.244 - 1TET H9 34 1.399 2.129 1.117 - 1TET H10 35 1.438 1.978 0.923 - 1TET H11 36 1.390 2.040 0.713 - 1TET H12 37 1.225 2.415 0.848 - 1TET H13 38 1.289 2.202 0.540 - 1TET H14 39 1.353 2.488 0.575 - 1TET H15 40 1.138 2.443 0.656 - 1TET H16 41 1.073 2.286 0.649 - 1TET H17 42 1.114 2.364 0.499 - 1TET H18 43 1.070 2.637 0.956 - 1TET H19 44 0.887 2.634 0.789 - 2TET C23 45 1.491 2.354 0.490 - 2TET O3 46 1.522 2.238 0.473 - 2TET C24 47 1.588 2.457 0.441 - 2TET C25 48 1.569 2.592 0.476 - 2TET C26 49 1.665 2.691 0.439 - 2TET C27 50 1.776 2.661 0.368 - 2TET C28 51 1.872 2.757 0.322 - 2TET C29 52 1.831 2.874 0.250 - 2TET C30 53 1.930 2.959 0.200 - 2TET C31 54 2.063 2.937 0.224 - 2TET O4 55 2.149 3.038 0.180 - 2TET C32 56 2.290 3.003 0.163 - 2TET C33 57 2.100 2.825 0.302 - 2TET C34 58 2.005 2.741 0.348 - 2TET C35 59 1.694 2.894 0.192 - 2TET C36 60 1.634 3.021 0.190 - 2TET C37 61 1.504 3.042 0.139 - 2TET C38 62 1.428 2.936 0.091 - 2TET C39 63 1.484 2.806 0.091 - 2TET C40 64 1.618 2.786 0.140 - 2TET C41 65 1.409 2.686 0.041 - 2TET N2 66 1.380 2.715 -0.098 - 2TET C42 67 1.288 2.660 0.127 - 2TET C43 68 1.796 2.529 0.333 - 2TET C44 69 1.704 2.428 0.371 - 2TET H20 70 1.474 2.620 0.520 - 2TET H21 71 1.649 2.796 0.460 - 2TET H22 72 1.910 3.048 0.141 - 2TET H23 73 2.342 3.092 0.125 - 2TET H24 74 2.294 2.927 0.085 - 2TET H25 75 2.340 2.981 0.258 - 2TET H26 76 2.201 2.807 0.338 - 2TET H27 77 2.042 2.655 0.403 - 2TET H28 78 1.695 3.102 0.227 - 2TET H29 79 1.457 3.139 0.127 - 2TET H30 80 1.325 2.952 0.057 - 2TET H31 81 1.656 2.684 0.141 - 2TET H32 82 1.485 2.609 0.050 - 2TET H33 83 1.412 2.805 -0.132 - 2TET H34 84 1.237 2.565 0.107 - 2TET H35 85 1.222 2.746 0.122 - 2TET H36 86 1.326 2.648 0.230 - 2TET H37 87 1.879 2.498 0.269 - 2TET H38 88 1.734 2.326 0.348 - 3TET C45 89 1.401 2.613 -0.189 - 3TET O5 90 1.415 2.497 -0.152 - 3TET C46 91 1.359 2.652 -0.332 - 3TET C47 92 1.383 2.566 -0.441 - 3TET C48 93 1.333 2.597 -0.571 - 3TET C49 94 1.265 2.715 -0.594 - 3TET C50 95 1.215 2.758 -0.723 - 3TET C51 96 1.215 2.887 -0.771 - 3TET C52 97 1.137 2.926 -0.885 - 3TET C53 98 1.051 2.828 -0.951 - 3TET O6 99 0.972 2.842 -1.058 - 3TET C54 100 0.981 2.958 -1.141 - 3TET C55 101 1.052 2.698 -0.894 - 3TET C56 102 1.129 2.665 -0.784 - 3TET C57 103 1.307 2.987 -0.718 - 3TET C58 104 1.440 2.956 -0.696 - 3TET C59 105 1.526 3.056 -0.652 - 3TET C60 106 1.476 3.183 -0.630 - 3TET C61 107 1.341 3.213 -0.644 - 3TET C62 108 1.255 3.114 -0.690 - 3TET C63 109 1.290 3.351 -0.617 - 3TET N3 110 1.355 3.446 -0.705 - 3TET C64 111 1.307 3.393 -0.474 - 3TET C65 112 1.247 2.798 -0.486 - 3TET C66 113 1.295 2.772 -0.356 - 3TET H39 114 1.435 2.472 -0.423 - 3TET H40 115 1.347 2.534 -0.659 - 3TET H41 116 1.132 3.029 -0.921 - 3TET H42 117 0.984 2.923 -1.244 - 3TET H43 118 1.069 3.023 -1.133 - 3TET H44 119 0.890 3.017 -1.125 - 3TET H45 120 0.981 2.628 -0.937 - 3TET H46 121 1.114 2.564 -0.750 - 3TET H47 122 1.478 2.855 -0.712 - 3TET H48 123 1.633 3.040 -0.647 - 3TET H49 124 1.549 3.253 -0.590 - 3TET H50 125 1.149 3.131 -0.704 - 3TET H51 126 1.184 3.346 -0.644 - 3TET H52 127 1.457 3.452 -0.694 - 3TET H53 128 1.414 3.405 -0.456 - 3TET H54 129 1.256 3.317 -0.414 - 3TET H55 130 1.262 3.492 -0.455 - 3TET H56 131 1.196 2.894 -0.496 - 3TET H57 132 1.279 2.847 -0.279 - 4TET C67 133 1.301 3.558 -0.764 - 4TET O7 134 1.178 3.565 -0.748 - 4TET C68 135 1.371 3.657 -0.841 - 4TET C69 136 1.315 3.783 -0.863 - 4TET C70 137 1.385 3.883 -0.928 - 4TET C71 138 1.510 3.862 -0.983 - 4TET C72 139 1.578 3.972 -1.061 - 4TET C73 140 1.715 3.997 -1.054 - 4TET C74 141 1.766 4.108 -1.122 - 4TET C75 142 1.684 4.188 -1.204 - 4TET O8 143 1.732 4.290 -1.279 - 4TET C76 144 1.849 4.356 -1.228 - 4TET C77 145 1.547 4.158 -1.221 - 4TET C78 146 1.501 4.041 -1.159 - 4TET C79 147 1.811 3.927 -0.968 - 4TET C80 148 1.938 3.882 -1.017 - 4TET C81 149 2.028 3.817 -0.934 - 4TET C82 150 1.998 3.791 -0.802 - 4TET C83 151 1.876 3.837 -0.744 - 4TET C84 152 1.784 3.900 -0.826 - 4TET C85 153 1.843 3.814 -0.596 - 4TET N4 154 1.730 3.733 -0.594 - 4TET C86 155 1.823 3.944 -0.517 - 4TET C87 156 1.571 3.733 -0.969 - 4TET C88 157 1.502 3.635 -0.894 - 4TET H58 158 1.213 3.798 -0.833 - 4TET H59 159 1.327 3.971 -0.956 - 4TET H60 160 1.873 4.128 -1.120 - 4TET H61 161 1.940 4.296 -1.240 - 4TET H62 162 1.841 4.378 -1.120 - 4TET H63 163 1.857 4.459 -1.266 - 4TET H64 164 1.494 4.218 -1.294 - 4TET H65 165 1.399 4.005 -1.170 - 4TET H66 166 1.959 3.894 -1.123 - 4TET H67 167 2.129 3.795 -0.968 - 4TET H68 168 2.071 3.752 -0.732 - 4TET H69 169 1.685 3.926 -0.792 - 4TET H70 170 1.928 3.758 -0.554 - 4TET H71 171 1.642 3.776 -0.567 - 4TET H72 172 1.809 3.922 -0.410 - 4TET H73 173 1.742 4.011 -0.548 - 4TET H74 174 1.914 4.004 -0.528 - 4TET H75 175 1.673 3.720 -1.002 - 4TET H76 176 1.560 3.547 -0.868 - 5CAP C89 177 0.538 2.549 0.621 - 5CAP O9 178 0.655 2.549 0.703 - 5CAP H77 179 0.457 2.493 0.671 - 5CAP H78 180 0.559 2.500 0.526 - 5CAP H79 181 0.504 2.649 0.595 - 6CAP C90 182 1.773 3.365 -0.771 - 6CAP C91 183 1.857 3.398 -0.641 - 6CAP C92 184 2.002 3.372 -0.669 - 6CAP C93 185 1.816 3.312 -0.517 - 6CAP O10 186 1.847 3.533 -0.593 - 6CAP C94 187 1.727 3.600 -0.594 - 6CAP O11 188 1.616 3.551 -0.593 - 6CAP H80 189 1.665 3.361 -0.754 - 6CAP H81 190 1.797 3.265 -0.808 - 6CAP H82 191 1.796 3.433 -0.854 - 6CAP H83 192 2.068 3.406 -0.589 - 6CAP H84 193 2.027 3.431 -0.758 - 6CAP H85 194 2.015 3.267 -0.695 - 6CAP H86 195 1.817 3.204 -0.536 - 6CAP H87 196 1.895 3.331 -0.444 - 6CAP H88 197 1.721 3.348 -0.476 - 4.32215 4.32215 4.32215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148200.0 - 197 - 1TET C1 1 0.744 2.489 0.434 - 1TET O1 2 0.675 2.386 0.434 - 1TET C2 3 0.820 2.527 0.561 - 1TET C3 4 0.816 2.448 0.673 - 1TET C4 5 0.886 2.477 0.788 - 1TET C5 6 0.954 2.596 0.798 - 1TET C6 7 1.023 2.634 0.924 - 1TET C7 8 1.113 2.550 0.994 - 1TET C8 9 1.165 2.590 1.119 - 1TET C9 10 1.133 2.712 1.177 - 1TET O2 11 1.205 2.747 1.285 - 1TET C10 12 1.174 2.880 1.342 - 1TET C11 13 1.045 2.800 1.106 - 1TET C12 14 0.993 2.759 0.980 - 1TET C13 15 1.168 2.428 0.934 - 1TET C14 16 1.170 2.301 1.002 - 1TET C15 17 1.209 2.179 0.948 - 1TET C16 18 1.270 2.185 0.826 - 1TET C17 19 1.264 2.302 0.747 - 1TET C18 20 1.210 2.418 0.804 - 1TET C19 21 1.310 2.289 0.604 - 1TET N1 22 1.412 2.391 0.586 - 1TET C20 23 1.203 2.312 0.499 - 1TET C21 24 0.960 2.680 0.686 - 1TET C22 25 0.889 2.646 0.571 - 1TET H1 26 0.762 2.354 0.680 - 1TET H2 27 0.889 2.408 0.872 - 1TET H3 28 1.241 2.529 1.165 - 1TET H4 29 1.071 2.887 1.378 - 1TET H5 30 1.197 2.960 1.273 - 1TET H6 31 1.232 2.891 1.435 - 1TET H7 32 1.009 2.895 1.144 - 1TET H8 33 0.927 2.830 0.931 - 1TET H9 34 1.137 2.306 1.105 - 1TET H10 35 1.196 2.088 1.005 - 1TET H11 36 1.314 2.097 0.779 - 1TET H12 37 1.216 2.504 0.738 - 1TET H13 38 1.353 2.191 0.582 - 1TET H14 39 1.398 2.466 0.519 - 1TET H15 40 1.179 2.419 0.493 - 1TET H16 41 1.117 2.251 0.528 - 1TET H17 42 1.228 2.281 0.398 - 1TET H18 43 1.009 2.776 0.697 - 1TET H19 44 0.892 2.708 0.482 - 2TET C23 45 1.546 2.365 0.604 - 2TET O3 46 1.579 2.264 0.661 - 2TET C24 47 1.646 2.450 0.541 - 2TET C25 48 1.617 2.588 0.511 - 2TET C26 49 1.711 2.669 0.447 - 2TET C27 50 1.831 2.611 0.400 - 2TET C28 51 1.931 2.693 0.325 - 2TET C29 52 1.892 2.780 0.218 - 2TET C30 53 1.991 2.856 0.157 - 2TET C31 54 2.125 2.850 0.193 - 2TET O4 55 2.211 2.937 0.122 - 2TET C32 56 2.349 2.952 0.158 - 2TET C33 57 2.161 2.767 0.299 - 2TET C34 58 2.063 2.689 0.360 - 2TET C35 59 1.762 2.780 0.152 - 2TET C36 60 1.701 2.896 0.120 - 2TET C37 61 1.574 2.899 0.080 - 2TET C38 62 1.500 2.783 0.071 - 2TET C39 63 1.555 2.658 0.100 - 2TET C40 64 1.690 2.658 0.139 - 2TET C41 65 1.495 2.524 0.065 - 2TET N2 66 1.476 2.516 -0.080 - 2TET C42 67 1.359 2.499 0.138 - 2TET C43 68 1.856 2.469 0.437 - 2TET C44 69 1.764 2.395 0.509 - 2TET H20 70 1.525 2.639 0.538 - 2TET H21 71 1.688 2.774 0.436 - 2TET H22 72 1.956 2.924 0.081 - 2TET H23 73 2.400 2.857 0.174 - 2TET H24 74 2.360 3.016 0.245 - 2TET H25 75 2.384 3.006 0.070 - 2TET H26 76 2.264 2.764 0.336 - 2TET H27 77 2.093 2.632 0.448 - 2TET H28 78 1.753 2.991 0.125 - 2TET H29 79 1.515 2.989 0.058 - 2TET H30 80 1.398 2.786 0.033 - 2TET H31 81 1.738 2.566 0.171 - 2TET H32 82 1.563 2.442 0.091 - 2TET H33 83 1.407 2.574 -0.128 - 2TET H34 84 1.373 2.498 0.246 - 2TET H35 85 1.329 2.405 0.093 - 2TET H36 86 1.292 2.581 0.111 - 2TET H37 87 1.957 2.437 0.411 - 2TET H38 88 1.788 2.293 0.536 - 3TET C45 89 1.579 2.484 -0.170 - 3TET O5 90 1.672 2.414 -0.127 - 3TET C46 91 1.560 2.524 -0.312 - 3TET C47 92 1.620 2.447 -0.412 - 3TET C48 93 1.608 2.476 -0.546 - 3TET C49 94 1.528 2.580 -0.588 - 3TET C50 95 1.516 2.605 -0.732 - 3TET C51 96 1.529 2.737 -0.783 - 3TET C52 97 1.519 2.758 -0.924 - 3TET C53 98 1.499 2.651 -1.012 - 3TET O6 99 1.498 2.686 -1.146 - 3TET C54 100 1.454 2.583 -1.236 - 3TET C55 101 1.486 2.526 -0.956 - 3TET C56 102 1.491 2.500 -0.822 - 3TET C57 103 1.557 2.857 -0.704 - 3TET C58 104 1.666 2.856 -0.619 - 3TET C59 105 1.710 2.973 -0.553 - 3TET C60 106 1.640 3.086 -0.574 - 3TET C61 107 1.527 3.090 -0.661 - 3TET C62 108 1.488 2.974 -0.724 - 3TET C63 109 1.432 3.208 -0.675 - 3TET N3 110 1.511 3.334 -0.680 - 3TET C64 111 1.327 3.212 -0.560 - 3TET C65 112 1.456 2.650 -0.493 - 3TET C66 113 1.475 2.630 -0.356 - 3TET H39 114 1.680 2.362 -0.380 - 3TET H40 115 1.653 2.410 -0.618 - 3TET H41 116 1.533 2.855 -0.968 - 3TET H42 117 1.531 2.508 -1.258 - 3TET H43 118 1.423 2.625 -1.332 - 3TET H44 119 1.370 2.529 -1.192 - 3TET H45 120 1.467 2.440 -1.019 - 3TET H46 121 1.476 2.400 -0.784 - 3TET H47 122 1.724 2.767 -0.600 - 3TET H48 123 1.793 2.977 -0.484 - 3TET H49 124 1.661 3.179 -0.521 - 3TET H50 125 1.395 2.972 -0.781 - 3TET H51 126 1.379 3.190 -0.768 - 3TET H52 127 1.603 3.325 -0.638 - 3TET H53 128 1.286 3.310 -0.534 - 3TET H54 129 1.371 3.166 -0.470 - 3TET H55 130 1.240 3.149 -0.583 - 3TET H56 131 1.392 2.727 -0.532 - 3TET H57 132 1.412 2.683 -0.285 - 4TET C67 133 1.500 3.423 -0.784 - 4TET O7 134 1.406 3.414 -0.860 - 4TET C68 135 1.596 3.536 -0.801 - 4TET C69 136 1.624 3.587 -0.930 - 4TET C70 137 1.718 3.694 -0.943 - 4TET C71 138 1.777 3.753 -0.836 - 4TET C72 139 1.874 3.865 -0.849 - 4TET C73 140 1.877 3.983 -0.762 - 4TET C74 141 1.983 4.073 -0.783 - 4TET C75 142 2.080 4.058 -0.885 - 4TET O8 143 2.183 4.153 -0.900 - 4TET C76 144 2.246 4.183 -1.026 - 4TET C77 145 2.066 3.949 -0.970 - 4TET C78 146 1.972 3.849 -0.947 - 4TET C79 147 1.783 4.017 -0.652 - 4TET C80 148 1.815 4.069 -0.524 - 4TET C81 149 1.717 4.107 -0.431 - 4TET C82 150 1.584 4.077 -0.465 - 4TET C83 151 1.549 4.026 -0.590 - 4TET C84 152 1.647 3.997 -0.684 - 4TET C85 153 1.401 4.003 -0.623 - 4TET N4 154 1.382 3.864 -0.666 - 4TET C86 155 1.351 4.096 -0.731 - 4TET C87 156 1.753 3.699 -0.710 - 4TET C88 157 1.655 3.598 -0.689 - 4TET H58 158 1.571 3.552 -1.017 - 4TET H59 159 1.738 3.740 -1.040 - 4TET H60 160 1.986 4.166 -0.725 - 4TET H61 161 2.184 4.203 -1.114 - 4TET H62 162 2.308 4.097 -1.054 - 4TET H63 163 2.302 4.276 -1.006 - 4TET H64 164 2.133 3.944 -1.054 - 4TET H65 165 1.968 3.760 -1.008 - 4TET H66 166 1.919 4.088 -0.503 - 4TET H67 167 1.732 4.144 -0.331 - 4TET H68 168 1.499 4.095 -0.400 - 4TET H69 169 1.611 3.962 -0.781 - 4TET H70 170 1.338 4.018 -0.535 - 4TET H71 171 1.450 3.826 -0.733 - 4TET H72 172 1.243 4.079 -0.737 - 4TET H73 173 1.398 4.086 -0.831 - 4TET H74 174 1.368 4.201 -0.706 - 4TET H75 175 1.802 3.738 -0.621 - 4TET H76 176 1.633 3.564 -0.588 - 5CAP C89 177 0.712 2.522 0.199 - 5CAP O9 178 0.773 2.567 0.325 - 5CAP H77 179 0.789 2.538 0.123 - 5CAP H78 180 0.630 2.588 0.165 - 5CAP H79 181 0.672 2.420 0.197 - 6CAP C90 182 1.081 3.619 -0.462 - 6CAP C91 183 1.047 3.752 -0.535 - 6CAP C92 184 0.967 3.842 -0.445 - 6CAP C93 185 0.961 3.721 -0.657 - 6CAP O10 186 1.165 3.839 -0.570 - 6CAP C94 187 1.268 3.790 -0.653 - 6CAP O11 188 1.274 3.687 -0.718 - 6CAP H80 189 1.120 3.545 -0.533 - 6CAP H81 190 0.994 3.568 -0.419 - 6CAP H82 191 1.156 3.636 -0.384 - 6CAP H83 192 0.869 3.803 -0.419 - 6CAP H84 193 0.950 3.941 -0.488 - 6CAP H85 194 1.018 3.855 -0.349 - 6CAP H86 195 0.861 3.688 -0.625 - 6CAP H87 196 0.949 3.818 -0.705 - 6CAP H88 197 1.008 3.651 -0.726 - 4.32570 4.32570 4.32570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 149200.0 - 197 - 1TET C1 1 1.174 2.730 0.950 - 1TET O1 2 1.094 2.790 1.020 - 1TET C2 3 1.208 2.786 0.822 - 1TET C3 4 1.292 2.727 0.735 - 1TET C4 5 1.325 2.784 0.617 - 1TET C5 6 1.264 2.898 0.569 - 1TET C6 7 1.291 2.952 0.437 - 1TET C7 8 1.304 2.879 0.317 - 1TET C8 9 1.345 2.953 0.202 - 1TET C9 10 1.363 3.092 0.207 - 1TET O2 11 1.402 3.153 0.090 - 1TET C10 12 1.402 3.297 0.081 - 1TET C11 13 1.355 3.161 0.329 - 1TET C12 14 1.318 3.092 0.440 - 1TET C13 15 1.285 2.730 0.307 - 1TET C14 16 1.180 2.665 0.375 - 1TET C15 17 1.162 2.524 0.369 - 1TET C16 18 1.238 2.447 0.284 - 1TET C17 19 1.336 2.507 0.206 - 1TET C18 20 1.362 2.644 0.220 - 1TET C19 21 1.408 2.424 0.102 - 1TET N1 22 1.542 2.474 0.074 - 1TET C20 23 1.339 2.415 -0.032 - 1TET C21 24 1.174 2.961 0.654 - 1TET C22 25 1.148 2.907 0.776 - 1TET H1 26 1.348 2.634 0.746 - 1TET H2 27 1.402 2.734 0.559 - 1TET H3 28 1.359 2.897 0.110 - 1TET H4 29 1.298 3.328 0.095 - 1TET H5 30 1.430 3.333 -0.019 - 1TET H6 31 1.468 3.345 0.154 - 1TET H7 32 1.382 3.266 0.329 - 1TET H8 33 1.294 3.147 0.530 - 1TET H9 34 1.112 2.728 0.431 - 1TET H10 35 1.087 2.476 0.432 - 1TET H11 36 1.212 2.342 0.273 - 1TET H12 37 1.449 2.684 0.168 - 1TET H13 38 1.411 2.321 0.139 - 1TET H14 39 1.557 2.550 0.009 - 1TET H15 40 1.399 2.345 -0.091 - 1TET H16 41 1.339 2.511 -0.084 - 1TET H17 42 1.240 2.371 -0.023 - 1TET H18 43 1.127 3.055 0.626 - 1TET H19 44 1.078 2.959 0.840 - 2TET C23 45 1.648 2.449 0.164 - 2TET O3 46 1.638 2.366 0.250 - 2TET C24 47 1.784 2.497 0.132 - 2TET C25 48 1.834 2.522 0.006 - 2TET C26 49 1.963 2.575 -0.014 - 2TET C27 50 2.046 2.610 0.095 - 2TET C28 51 2.173 2.684 0.084 - 2TET C29 52 2.188 2.797 0.003 - 2TET C30 53 2.316 2.860 -0.001 - 2TET C31 54 2.427 2.816 0.070 - 2TET O4 55 2.545 2.893 0.063 - 2TET C32 56 2.660 2.853 0.138 - 2TET C33 57 2.411 2.710 0.157 - 2TET C34 58 2.287 2.635 0.159 - 2TET C35 59 2.083 2.861 -0.072 - 2TET C36 60 2.094 2.898 -0.211 - 2TET C37 61 1.984 2.955 -0.271 - 2TET C38 62 1.863 2.972 -0.202 - 2TET C39 63 1.852 2.945 -0.065 - 2TET C40 64 1.963 2.886 -0.004 - 2TET C41 65 1.726 2.974 0.010 - 2TET N2 66 1.610 2.969 -0.084 - 2TET C42 67 1.728 3.116 0.073 - 2TET C43 68 1.998 2.589 0.225 - 2TET C44 69 1.869 2.527 0.241 - 2TET H20 70 1.780 2.497 -0.084 - 2TET H21 71 1.989 2.599 -0.117 - 2TET H22 72 2.333 2.951 -0.058 - 2TET H23 73 2.634 2.865 0.243 - 2TET H24 74 2.746 2.916 0.115 - 2TET H25 75 2.689 2.750 0.117 - 2TET H26 76 2.494 2.676 0.217 - 2TET H27 77 2.275 2.553 0.228 - 2TET H28 78 2.186 2.888 -0.269 - 2TET H29 79 1.980 2.978 -0.377 - 2TET H30 80 1.785 3.024 -0.256 - 2TET H31 81 1.957 2.869 0.103 - 2TET H32 82 1.720 2.898 0.088 - 2TET H33 83 1.565 3.059 -0.104 - 2TET H34 84 1.741 3.190 -0.007 - 2TET H35 85 1.811 3.110 0.143 - 2TET H36 86 1.640 3.132 0.135 - 2TET H37 87 2.043 2.627 0.315 - 2TET H38 88 1.845 2.505 0.345 - 3TET C45 89 1.539 2.852 -0.119 - 3TET O5 90 1.575 2.742 -0.085 - 3TET C46 91 1.414 2.861 -0.206 - 3TET C47 92 1.350 2.988 -0.228 - 3TET C48 93 1.227 2.994 -0.303 - 3TET C49 94 1.176 2.875 -0.363 - 3TET C50 95 1.061 2.892 -0.455 - 3TET C51 96 1.080 2.849 -0.588 - 3TET C52 97 0.967 2.866 -0.672 - 3TET C53 98 0.848 2.933 -0.639 - 3TET O6 99 0.738 2.929 -0.721 - 3TET C54 100 0.752 2.910 -0.862 - 3TET C55 101 0.840 2.982 -0.507 - 3TET C56 102 0.942 2.952 -0.411 - 3TET C57 103 1.204 2.805 -0.651 - 3TET C58 104 1.220 2.674 -0.709 - 3TET C59 105 1.341 2.640 -0.770 - 3TET C60 106 1.449 2.724 -0.783 - 3TET C61 107 1.431 2.854 -0.725 - 3TET C62 108 1.312 2.892 -0.657 - 3TET C63 109 1.525 2.972 -0.740 - 3TET N3 110 1.532 3.061 -0.623 - 3TET C64 111 1.476 3.060 -0.854 - 3TET C65 112 1.240 2.750 -0.340 - 3TET C66 113 1.358 2.749 -0.269 - 3TET H39 114 1.378 3.082 -0.184 - 3TET H40 115 1.173 3.086 -0.327 - 3TET H41 116 0.973 2.835 -0.775 - 3TET H42 117 0.826 2.981 -0.901 - 3TET H43 118 0.657 2.920 -0.916 - 3TET H44 119 0.795 2.811 -0.878 - 3TET H45 120 0.749 3.022 -0.464 - 3TET H46 121 0.929 2.992 -0.311 - 3TET H47 122 1.134 2.608 -0.712 - 3TET H48 123 1.346 2.537 -0.805 - 3TET H49 124 1.543 2.693 -0.827 - 3TET H50 125 1.304 2.992 -0.618 - 3TET H51 126 1.628 2.941 -0.761 - 3TET H52 127 1.444 3.100 -0.588 - 3TET H53 128 1.438 3.002 -0.938 - 3TET H54 129 1.559 3.124 -0.888 - 3TET H55 130 1.390 3.122 -0.827 - 3TET H56 131 1.199 2.664 -0.393 - 3TET H57 132 1.403 2.651 -0.252 - 4TET C67 133 1.648 3.115 -0.566 - 4TET O7 134 1.752 3.087 -0.618 - 4TET C68 135 1.640 3.215 -0.450 - 4TET C69 136 1.755 3.285 -0.406 - 4TET C70 137 1.736 3.391 -0.310 - 4TET C71 138 1.620 3.410 -0.245 - 4TET C72 139 1.605 3.505 -0.134 - 4TET C73 140 1.502 3.600 -0.111 - 4TET C74 141 1.503 3.684 0.005 - 4TET C75 142 1.614 3.675 0.093 - 4TET O8 143 1.598 3.762 0.197 - 4TET C76 144 1.662 3.728 0.320 - 4TET C77 145 1.714 3.582 0.073 - 4TET C78 146 1.707 3.498 -0.035 - 4TET C79 147 1.393 3.629 -0.211 - 4TET C80 148 1.262 3.667 -0.171 - 4TET C81 149 1.163 3.692 -0.262 - 4TET C82 150 1.192 3.689 -0.398 - 4TET C83 151 1.322 3.660 -0.444 - 4TET C84 152 1.424 3.626 -0.345 - 4TET C85 153 1.347 3.652 -0.591 - 4TET N4 154 1.379 3.513 -0.617 - 4TET C86 155 1.471 3.739 -0.632 - 4TET C87 156 1.510 3.335 -0.283 - 4TET C88 157 1.516 3.241 -0.385 - 4TET H58 158 1.854 3.276 -0.450 - 4TET H59 159 1.820 3.454 -0.284 - 4TET H60 160 1.422 3.754 0.024 - 4TET H61 161 1.769 3.732 0.300 - 4TET H62 162 1.641 3.624 0.345 - 4TET H63 163 1.627 3.789 0.404 - 4TET H64 164 1.798 3.575 0.142 - 4TET H65 165 1.790 3.429 -0.047 - 4TET H66 166 1.220 3.680 -0.073 - 4TET H67 167 1.063 3.724 -0.231 - 4TET H68 168 1.109 3.715 -0.464 - 4TET H69 169 1.521 3.592 -0.379 - 4TET H70 170 1.258 3.682 -0.646 - 4TET H71 171 1.466 3.472 -0.584 - 4TET H72 172 1.445 3.842 -0.610 - 4TET H73 173 1.489 3.730 -0.740 - 4TET H74 174 1.558 3.708 -0.575 - 4TET H75 175 1.416 3.351 -0.231 - 4TET H76 176 1.429 3.181 -0.407 - 5CAP C89 177 1.214 2.567 1.121 - 5CAP O9 178 1.230 2.612 0.986 - 5CAP H77 179 1.109 2.540 1.136 - 5CAP H78 180 1.239 2.650 1.189 - 5CAP H79 181 1.280 2.485 1.149 - 6CAP C90 182 1.038 3.250 -0.724 - 6CAP C91 183 1.036 3.366 -0.623 - 6CAP C92 184 1.033 3.314 -0.477 - 6CAP C93 185 0.908 3.447 -0.633 - 6CAP O10 186 1.147 3.461 -0.637 - 6CAP C94 187 1.279 3.421 -0.621 - 6CAP O11 188 1.315 3.303 -0.601 - 6CAP H80 189 1.039 3.293 -0.824 - 6CAP H81 190 0.948 3.191 -0.715 - 6CAP H82 191 1.128 3.189 -0.710 - 6CAP H83 192 0.941 3.258 -0.455 - 6CAP H84 193 1.052 3.389 -0.400 - 6CAP H85 194 1.115 3.245 -0.455 - 6CAP H86 195 0.911 3.526 -0.558 - 6CAP H87 196 0.895 3.499 -0.728 - 6CAP H88 197 0.821 3.382 -0.622 - 4.33978 4.33978 4.33978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152400.0 - 197 - 1TET C1 1 0.726 2.603 0.490 - 1TET O1 2 0.659 2.709 0.462 - 1TET C2 3 0.807 2.589 0.616 - 1TET C3 4 0.865 2.707 0.664 - 1TET C4 5 0.953 2.697 0.773 - 1TET C5 6 0.971 2.572 0.842 - 1TET C6 7 1.052 2.565 0.967 - 1TET C7 8 1.189 2.602 0.962 - 1TET C8 9 1.263 2.575 1.084 - 1TET C9 10 1.205 2.526 1.199 - 1TET O2 11 1.273 2.517 1.316 - 1TET C10 12 1.366 2.406 1.322 - 1TET C11 13 1.071 2.491 1.200 - 1TET C12 14 0.997 2.502 1.081 - 1TET C13 15 1.252 2.657 0.841 - 1TET C14 16 1.323 2.777 0.848 - 1TET C15 17 1.388 2.835 0.738 - 1TET C16 18 1.382 2.770 0.614 - 1TET C17 19 1.313 2.648 0.602 - 1TET C18 20 1.248 2.595 0.717 - 1TET C19 21 1.287 2.585 0.464 - 1TET N1 22 1.402 2.583 0.375 - 1TET C20 23 1.175 2.657 0.386 - 1TET C21 24 0.907 2.463 0.788 - 1TET C22 25 0.834 2.466 0.673 - 1TET H1 26 0.845 2.801 0.614 - 1TET H2 27 1.002 2.785 0.814 - 1TET H3 28 1.369 2.598 1.082 - 1TET H4 29 1.327 2.329 1.390 - 1TET H5 30 1.468 2.435 1.352 - 1TET H6 31 1.383 2.360 1.225 - 1TET H7 32 1.031 2.437 1.286 - 1TET H8 33 0.896 2.463 1.078 - 1TET H9 34 1.317 2.836 0.939 - 1TET H10 35 1.450 2.924 0.748 - 1TET H11 36 1.423 2.820 0.527 - 1TET H12 37 1.194 2.502 0.705 - 1TET H13 38 1.257 2.481 0.480 - 1TET H14 39 1.425 2.676 0.342 - 1TET H15 40 1.142 2.598 0.300 - 1TET H16 41 1.205 2.756 0.352 - 1TET H17 42 1.086 2.666 0.450 - 1TET H18 43 0.931 2.365 0.827 - 1TET H19 44 0.786 2.376 0.634 - 2TET C23 45 1.492 2.480 0.347 - 2TET O3 46 1.483 2.382 0.412 - 2TET C24 47 1.611 2.509 0.259 - 2TET C25 48 1.614 2.614 0.173 - 2TET C26 49 1.737 2.638 0.102 - 2TET C27 50 1.846 2.543 0.104 - 2TET C28 51 1.961 2.556 0.018 - 2TET C29 52 2.023 2.677 -0.022 - 2TET C30 53 2.130 2.667 -0.115 - 2TET C31 54 2.170 2.553 -0.179 - 2TET O4 55 2.263 2.565 -0.277 - 2TET C32 56 2.288 2.463 -0.369 - 2TET C33 57 2.098 2.439 -0.152 - 2TET C34 58 1.994 2.442 -0.059 - 2TET C35 59 1.986 2.808 0.037 - 2TET C36 60 1.986 2.826 0.176 - 2TET C37 61 1.973 2.951 0.238 - 2TET C38 62 1.962 3.066 0.159 - 2TET C39 63 1.947 3.059 0.018 - 2TET C40 64 1.964 2.923 -0.041 - 2TET C41 65 1.927 3.182 -0.063 - 2TET N2 66 1.810 3.175 -0.144 - 2TET C42 67 2.056 3.200 -0.145 - 2TET C43 68 1.829 2.438 0.188 - 2TET C44 69 1.722 2.420 0.274 - 2TET H20 70 1.525 2.672 0.156 - 2TET H21 71 1.724 2.715 0.028 - 2TET H22 72 2.181 2.760 -0.143 - 2TET H23 73 2.318 2.368 -0.323 - 2TET H24 74 2.365 2.484 -0.444 - 2TET H25 75 2.198 2.435 -0.425 - 2TET H26 76 2.104 2.347 -0.212 - 2TET H27 77 1.938 2.350 -0.059 - 2TET H28 78 1.997 2.741 0.242 - 2TET H29 79 1.987 2.956 0.346 - 2TET H30 80 1.959 3.158 0.217 - 2TET H31 81 1.957 2.919 -0.150 - 2TET H32 82 1.918 3.269 0.002 - 2TET H33 83 1.811 3.116 -0.227 - 2TET H34 84 2.060 3.291 -0.206 - 2TET H35 85 2.075 3.115 -0.209 - 2TET H36 86 2.137 3.208 -0.072 - 2TET H37 87 1.912 2.369 0.194 - 2TET H38 88 1.714 2.338 0.343 - 3TET C45 89 1.685 3.225 -0.110 - 3TET O5 90 1.678 3.302 -0.015 - 3TET C46 91 1.560 3.183 -0.180 - 3TET C47 92 1.462 3.273 -0.219 - 3TET C48 93 1.347 3.232 -0.280 - 3TET C49 94 1.325 3.100 -0.324 - 3TET C50 95 1.201 3.051 -0.389 - 3TET C51 96 1.201 2.955 -0.499 - 3TET C52 97 1.079 2.918 -0.564 - 3TET C53 98 0.958 2.976 -0.520 - 3TET O6 99 0.840 2.963 -0.589 - 3TET C54 100 0.846 2.913 -0.726 - 3TET C55 101 0.958 3.063 -0.410 - 3TET C56 102 1.077 3.102 -0.347 - 3TET C57 103 1.325 2.892 -0.544 - 3TET C58 104 1.337 2.754 -0.553 - 3TET C59 105 1.449 2.690 -0.606 - 3TET C60 106 1.555 2.769 -0.638 - 3TET C61 107 1.549 2.908 -0.640 - 3TET C62 108 1.431 2.968 -0.595 - 3TET C63 109 1.673 2.983 -0.697 - 3TET N3 110 1.670 3.124 -0.656 - 3TET C64 111 1.691 2.972 -0.851 - 3TET C65 112 1.424 3.008 -0.281 - 3TET C66 113 1.537 3.047 -0.212 - 3TET H39 114 1.472 3.376 -0.187 - 3TET H40 115 1.275 3.308 -0.306 - 3TET H41 116 1.077 2.844 -0.643 - 3TET H42 117 0.746 2.906 -0.769 - 3TET H43 118 0.885 2.810 -0.733 - 3TET H44 119 0.903 2.976 -0.796 - 3TET H45 120 0.862 3.105 -0.383 - 3TET H46 121 1.071 3.176 -0.269 - 3TET H47 122 1.249 2.699 -0.522 - 3TET H48 123 1.445 2.583 -0.620 - 3TET H49 124 1.643 2.715 -0.672 - 3TET H50 125 1.428 3.078 -0.593 - 3TET H51 126 1.764 2.939 -0.657 - 3TET H52 127 1.609 3.187 -0.709 - 3TET H53 128 1.782 3.029 -0.876 - 3TET H54 129 1.601 3.013 -0.897 - 3TET H55 130 1.706 2.867 -0.875 - 3TET H56 131 1.411 2.904 -0.307 - 3TET H57 132 1.604 2.965 -0.187 - 4TET C67 133 1.743 3.177 -0.551 - 4TET O7 134 1.833 3.103 -0.505 - 4TET C68 135 1.710 3.310 -0.494 - 4TET C69 136 1.806 3.381 -0.424 - 4TET C70 137 1.770 3.505 -0.356 - 4TET C71 138 1.643 3.564 -0.371 - 4TET C72 139 1.611 3.693 -0.304 - 4TET C73 140 1.543 3.795 -0.376 - 4TET C74 141 1.507 3.913 -0.308 - 4TET C75 142 1.549 3.936 -0.176 - 4TET O8 143 1.515 4.050 -0.104 - 4TET C76 144 1.385 4.111 -0.130 - 4TET C77 145 1.616 3.837 -0.100 - 4TET C78 146 1.643 3.712 -0.167 - 4TET C79 147 1.503 3.787 -0.523 - 4TET C80 148 1.370 3.814 -0.560 - 4TET C81 149 1.328 3.802 -0.693 - 4TET C82 150 1.416 3.759 -0.786 - 4TET C83 151 1.545 3.732 -0.755 - 4TET C84 152 1.591 3.753 -0.619 - 4TET C85 153 1.641 3.668 -0.853 - 4TET N4 154 1.634 3.524 -0.823 - 4TET C86 155 1.780 3.721 -0.845 - 4TET C87 156 1.550 3.496 -0.448 - 4TET C88 157 1.586 3.369 -0.506 - 4TET H58 158 1.910 3.350 -0.411 - 4TET H59 159 1.847 3.551 -0.295 - 4TET H60 160 1.466 3.995 -0.367 - 4TET H61 161 1.305 4.038 -0.144 - 4TET H62 162 1.385 4.164 -0.226 - 4TET H63 163 1.363 4.182 -0.050 - 4TET H64 164 1.633 3.845 0.007 - 4TET H65 165 1.685 3.631 -0.108 - 4TET H66 166 1.299 3.850 -0.485 - 4TET H67 167 1.226 3.826 -0.720 - 4TET H68 168 1.385 3.736 -0.888 - 4TET H69 169 1.693 3.739 -0.584 - 4TET H70 170 1.602 3.683 -0.954 - 4TET H71 171 1.650 3.492 -0.727 - 4TET H72 172 1.831 3.700 -0.752 - 4TET H73 173 1.770 3.827 -0.874 - 4TET H74 174 1.843 3.671 -0.919 - 4TET H75 175 1.446 3.528 -0.447 - 4TET H76 176 1.504 3.316 -0.552 - 5CAP C89 177 0.634 2.485 0.306 - 5CAP O9 178 0.718 2.490 0.421 - 5CAP H77 179 0.558 2.558 0.281 - 5CAP H78 180 0.570 2.396 0.314 - 5CAP H79 181 0.695 2.466 0.217 - 6CAP C90 182 1.270 3.519 -1.137 - 6CAP C91 183 1.357 3.419 -1.057 - 6CAP C92 184 1.419 3.305 -1.142 - 6CAP C93 185 1.267 3.353 -0.954 - 6CAP O10 186 1.471 3.490 -0.994 - 6CAP C94 187 1.550 3.441 -0.891 - 6CAP O11 188 1.546 3.327 -0.857 - 6CAP H80 189 1.212 3.586 -1.075 - 6CAP H81 190 1.204 3.456 -1.197 - 6CAP H82 191 1.320 3.583 -1.209 - 6CAP H83 192 1.481 3.346 -1.222 - 6CAP H84 193 1.341 3.244 -1.189 - 6CAP H85 194 1.481 3.243 -1.077 - 6CAP H86 195 1.317 3.272 -0.901 - 6CAP H87 196 1.235 3.421 -0.874 - 6CAP H88 197 1.172 3.318 -0.995 - 4.34849 4.34849 4.34849 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152800.0 - 197 - 1TET C1 1 1.753 2.535 0.140 - 1TET O1 2 1.804 2.578 0.029 - 1TET C2 3 1.604 2.521 0.141 - 1TET C3 4 1.532 2.530 0.265 - 1TET C4 5 1.393 2.517 0.274 - 1TET C5 6 1.318 2.501 0.158 - 1TET C6 7 1.177 2.472 0.162 - 1TET C7 8 1.085 2.528 0.073 - 1TET C8 9 0.949 2.482 0.060 - 1TET C9 10 0.899 2.390 0.157 - 1TET O2 11 0.767 2.345 0.150 - 1TET C10 12 0.708 2.303 0.273 - 1TET C11 13 0.984 2.339 0.259 - 1TET C12 14 1.119 2.371 0.253 - 1TET C13 15 1.128 2.628 -0.026 - 1TET C14 16 1.117 2.601 -0.167 - 1TET C15 17 1.144 2.703 -0.255 - 1TET C16 18 1.191 2.823 -0.214 - 1TET C17 19 1.213 2.852 -0.079 - 1TET C18 20 1.179 2.753 0.014 - 1TET C19 21 1.264 2.985 -0.036 - 1TET N1 22 1.395 2.976 0.018 - 1TET C20 23 1.178 3.051 0.067 - 1TET C21 24 1.389 2.483 0.036 - 1TET C22 25 1.530 2.504 0.028 - 1TET H1 26 1.594 2.545 0.353 - 1TET H2 27 1.341 2.532 0.368 - 1TET H3 28 0.878 2.531 -0.005 - 1TET H4 29 0.600 2.323 0.273 - 1TET H5 30 0.744 2.359 0.360 - 1TET H6 31 0.720 2.197 0.296 - 1TET H7 32 0.955 2.263 0.329 - 1TET H8 33 1.188 2.327 0.324 - 1TET H9 34 1.096 2.502 -0.205 - 1TET H10 35 1.127 2.679 -0.360 - 1TET H11 36 1.213 2.901 -0.285 - 1TET H12 37 1.204 2.777 0.117 - 1TET H13 38 1.268 3.046 -0.126 - 1TET H14 39 1.434 2.883 0.018 - 1TET H15 40 1.205 3.154 0.092 - 1TET H16 41 1.171 3.000 0.163 - 1TET H17 42 1.078 3.043 0.023 - 1TET H18 43 1.328 2.457 -0.051 - 1TET H19 44 1.582 2.499 -0.068 - 2TET C23 45 1.481 3.086 0.032 - 2TET O3 46 1.445 3.198 -0.004 - 2TET C24 47 1.621 3.065 0.062 - 2TET C25 48 1.712 3.164 0.044 - 2TET C26 49 1.850 3.139 0.059 - 2TET C27 50 1.895 3.014 0.116 - 2TET C28 51 2.037 2.988 0.122 - 2TET C29 52 2.106 2.938 0.244 - 2TET C30 53 2.238 2.899 0.234 - 2TET C31 54 2.314 2.902 0.119 - 2TET O4 55 2.445 2.857 0.122 - 2TET C32 56 2.523 2.868 0.004 - 2TET C33 57 2.254 2.961 0.005 - 2TET C34 58 2.116 3.000 0.009 - 2TET C35 59 2.043 2.947 0.376 - 2TET C36 60 2.083 2.859 0.482 - 2TET C37 61 2.050 2.897 0.617 - 2TET C38 62 1.979 3.012 0.642 - 2TET C39 63 1.936 3.102 0.540 - 2TET C40 64 1.971 3.067 0.408 - 2TET C41 65 1.858 3.227 0.581 - 2TET N2 66 1.732 3.220 0.509 - 2TET C42 67 1.952 3.343 0.537 - 2TET C43 68 1.802 2.914 0.142 - 2TET C44 69 1.664 2.936 0.108 - 2TET H20 70 1.686 3.261 0.003 - 2TET H21 71 1.927 3.207 0.024 - 2TET H22 72 2.280 2.858 0.325 - 2TET H23 73 2.607 2.798 0.008 - 2TET H24 74 2.560 2.970 -0.011 - 2TET H25 75 2.464 2.836 -0.082 - 2TET H26 76 2.308 2.978 -0.088 - 2TET H27 77 2.075 3.042 -0.082 - 2TET H28 78 2.145 2.775 0.453 - 2TET H29 79 2.076 2.828 0.696 - 2TET H30 80 1.955 3.036 0.745 - 2TET H31 81 1.953 3.137 0.327 - 2TET H32 82 1.841 3.235 0.688 - 2TET H33 83 1.726 3.256 0.414 - 2TET H34 84 1.896 3.431 0.569 - 2TET H35 85 1.970 3.348 0.429 - 2TET H36 86 2.044 3.319 0.590 - 2TET H37 87 1.842 2.818 0.171 - 2TET H38 88 1.591 2.856 0.117 - 3TET C45 89 1.610 3.211 0.583 - 3TET O5 90 1.612 3.193 0.705 - 3TET C46 91 1.476 3.235 0.514 - 3TET C47 92 1.353 3.239 0.589 - 3TET C48 93 1.229 3.254 0.520 - 3TET C49 94 1.219 3.268 0.378 - 3TET C50 95 1.088 3.278 0.303 - 3TET C51 96 1.060 3.363 0.197 - 3TET C52 97 0.931 3.360 0.137 - 3TET C53 98 0.830 3.280 0.187 - 3TET O6 99 0.712 3.276 0.116 - 3TET C54 100 0.598 3.231 0.189 - 3TET C55 101 0.865 3.194 0.297 - 3TET C56 102 0.991 3.193 0.351 - 3TET C57 103 1.152 3.468 0.158 - 3TET C58 104 1.163 3.587 0.223 - 3TET C59 105 1.238 3.689 0.174 - 3TET C60 106 1.314 3.674 0.053 - 3TET C61 107 1.311 3.546 -0.013 - 3TET C62 108 1.227 3.451 0.039 - 3TET C63 109 1.400 3.536 -0.135 - 3TET N3 110 1.376 3.412 -0.212 - 3TET C64 111 1.547 3.534 -0.101 - 3TET C65 112 1.342 3.267 0.310 - 3TET C66 113 1.464 3.253 0.377 - 3TET H39 114 1.349 3.230 0.697 - 3TET H40 115 1.142 3.243 0.584 - 3TET H41 116 0.898 3.428 0.060 - 3TET H42 117 0.586 3.296 0.276 - 3TET H43 118 0.596 3.126 0.220 - 3TET H44 119 0.506 3.244 0.130 - 3TET H45 120 0.785 3.131 0.335 - 3TET H46 121 1.010 3.123 0.431 - 3TET H47 122 1.110 3.607 0.315 - 3TET H48 123 1.228 3.781 0.229 - 3TET H49 124 1.370 3.759 0.015 - 3TET H50 125 1.207 3.358 -0.014 - 3TET H51 126 1.394 3.634 -0.183 - 3TET H52 127 1.391 3.320 -0.170 - 3TET H53 128 1.611 3.522 -0.190 - 3TET H54 129 1.569 3.448 -0.037 - 3TET H55 130 1.575 3.620 -0.041 - 3TET H56 131 1.348 3.283 0.204 - 3TET H57 132 1.549 3.256 0.310 - 4TET C67 133 1.314 3.406 -0.334 - 4TET O7 134 1.272 3.512 -0.388 - 4TET C68 135 1.308 3.284 -0.404 - 4TET C69 136 1.205 3.262 -0.499 - 4TET C70 137 1.195 3.142 -0.570 - 4TET C71 138 1.282 3.034 -0.536 - 4TET C72 139 1.268 2.899 -0.603 - 4TET C73 140 1.368 2.822 -0.676 - 4TET C74 141 1.331 2.695 -0.731 - 4TET C75 142 1.198 2.647 -0.731 - 4TET O8 143 1.181 2.527 -0.794 - 4TET C76 144 1.052 2.514 -0.864 - 4TET C77 145 1.100 2.734 -0.669 - 4TET C78 146 1.133 2.849 -0.607 - 4TET C79 147 1.500 2.878 -0.700 - 4TET C80 148 1.614 2.802 -0.658 - 4TET C81 149 1.743 2.853 -0.673 - 4TET C82 150 1.755 2.980 -0.733 - 4TET C83 151 1.649 3.059 -0.779 - 4TET C84 152 1.520 2.999 -0.759 - 4TET C85 153 1.665 3.194 -0.848 - 4TET N4 154 1.699 3.161 -0.987 - 4TET C86 155 1.775 3.286 -0.791 - 4TET C87 156 1.378 3.054 -0.439 - 4TET C88 157 1.394 3.173 -0.370 - 4TET H58 158 1.138 3.343 -0.527 - 4TET H59 159 1.118 3.134 -0.645 - 4TET H60 160 1.403 2.634 -0.784 - 4TET H61 161 0.999 2.610 -0.870 - 4TET H62 162 0.989 2.437 -0.819 - 4TET H63 163 1.067 2.484 -0.969 - 4TET H64 164 0.994 2.710 -0.665 - 4TET H65 165 1.056 2.905 -0.557 - 4TET H66 166 1.601 2.705 -0.613 - 4TET H67 167 1.836 2.800 -0.652 - 4TET H68 168 1.855 3.018 -0.748 - 4TET H69 169 1.430 3.054 -0.786 - 4TET H70 170 1.563 3.233 -0.841 - 4TET H71 171 1.738 3.068 -0.999 - 4TET H72 172 1.794 3.372 -0.855 - 4TET H73 173 1.876 3.242 -0.783 - 4TET H74 174 1.743 3.318 -0.691 - 4TET H75 175 1.432 2.961 -0.423 - 4TET H76 176 1.466 3.178 -0.290 - 5CAP C89 177 1.971 2.541 0.242 - 5CAP O9 178 1.827 2.522 0.252 - 5CAP H77 179 1.983 2.646 0.214 - 5CAP H78 180 2.004 2.477 0.159 - 5CAP H79 181 2.022 2.516 0.334 - 6CAP C90 182 1.490 3.553 -1.120 - 6CAP C91 183 1.581 3.447 -1.181 - 6CAP C92 184 1.705 3.520 -1.230 - 6CAP C93 185 1.500 3.399 -1.303 - 6CAP O10 186 1.606 3.352 -1.083 - 6CAP C94 187 1.679 3.242 -1.095 - 6CAP O11 188 1.738 3.209 -1.193 - 6CAP H80 189 1.469 3.633 -1.191 - 6CAP H81 190 1.535 3.601 -1.033 - 6CAP H82 191 1.394 3.511 -1.089 - 6CAP H83 192 1.674 3.604 -1.292 - 6CAP H84 193 1.773 3.452 -1.283 - 6CAP H85 194 1.755 3.557 -1.140 - 6CAP H86 195 1.403 3.359 -1.272 - 6CAP H87 196 1.489 3.485 -1.371 - 6CAP H88 197 1.551 3.324 -1.364 - 4.32968 4.32968 4.32968 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 153400.0 - 197 - 1TET C1 1 1.912 2.972 0.305 - 1TET O1 2 2.005 3.043 0.270 - 1TET C2 3 1.893 2.849 0.222 - 1TET C3 4 1.814 2.749 0.272 - 1TET C4 5 1.805 2.629 0.198 - 1TET C5 6 1.859 2.614 0.076 - 1TET C6 7 1.837 2.488 0.006 - 1TET C7 8 1.808 2.483 -0.127 - 1TET C8 9 1.798 2.359 -0.196 - 1TET C9 10 1.819 2.235 -0.133 - 1TET O2 11 1.804 2.123 -0.211 - 1TET C10 12 1.747 2.006 -0.152 - 1TET C11 13 1.857 2.239 0.002 - 1TET C12 14 1.866 2.364 0.068 - 1TET C13 15 1.767 2.600 -0.206 - 1TET C14 16 1.855 2.657 -0.298 - 1TET C15 17 1.822 2.768 -0.373 - 1TET C16 18 1.691 2.831 -0.356 - 1TET C17 19 1.597 2.768 -0.277 - 1TET C18 20 1.636 2.658 -0.192 - 1TET C19 21 1.460 2.836 -0.267 - 1TET N1 22 1.458 2.865 -0.124 - 1TET C20 23 1.345 2.741 -0.301 - 1TET C21 24 1.932 2.720 0.022 - 1TET C22 25 1.949 2.836 0.094 - 1TET H1 26 1.766 2.751 0.369 - 1TET H2 27 1.743 2.547 0.233 - 1TET H3 28 1.770 2.361 -0.300 - 1TET H4 29 1.657 1.975 -0.206 - 1TET H5 30 1.710 2.018 -0.050 - 1TET H6 31 1.818 1.922 -0.142 - 1TET H7 32 1.882 2.145 0.050 - 1TET H8 33 1.900 2.360 0.171 - 1TET H9 34 1.954 2.615 -0.307 - 1TET H10 35 1.890 2.810 -0.447 - 1TET H11 36 1.666 2.920 -0.413 - 1TET H12 37 1.565 2.607 -0.128 - 1TET H13 38 1.457 2.923 -0.333 - 1TET H14 39 1.524 2.821 -0.062 - 1TET H15 40 1.258 2.806 -0.311 - 1TET H16 41 1.327 2.667 -0.223 - 1TET H17 42 1.358 2.688 -0.396 - 1TET H18 43 1.972 2.715 -0.078 - 1TET H19 44 2.012 2.916 0.054 - 2TET C23 45 1.384 2.972 -0.074 - 2TET O3 46 1.315 3.035 -0.153 - 2TET C24 47 1.411 3.016 0.064 - 2TET C25 48 1.354 3.137 0.105 - 2TET C26 49 1.376 3.181 0.232 - 2TET C27 50 1.465 3.117 0.318 - 2TET C28 51 1.492 3.178 0.447 - 2TET C29 52 1.475 3.110 0.568 - 2TET C30 53 1.498 3.178 0.685 - 2TET C31 54 1.537 3.310 0.693 - 2TET O4 55 1.547 3.370 0.819 - 2TET C32 56 1.598 3.505 0.810 - 2TET C33 57 1.552 3.380 0.573 - 2TET C34 58 1.539 3.312 0.450 - 2TET C35 59 1.424 2.976 0.579 - 2TET C36 60 1.493 2.881 0.651 - 2TET C37 61 1.462 2.748 0.645 - 2TET C38 62 1.340 2.708 0.594 - 2TET C39 63 1.255 2.797 0.533 - 2TET C40 64 1.302 2.931 0.513 - 2TET C41 65 1.120 2.754 0.485 - 2TET N2 66 1.133 2.755 0.340 - 2TET C42 67 1.012 2.842 0.534 - 2TET C43 68 1.527 3.001 0.279 - 2TET C44 69 1.504 2.948 0.155 - 2TET H20 70 1.308 3.204 0.033 - 2TET H21 71 1.333 3.276 0.264 - 2TET H22 72 1.484 3.125 0.779 - 2TET H23 73 1.521 3.577 0.781 - 2TET H24 74 1.684 3.522 0.744 - 2TET H25 75 1.627 3.534 0.911 - 2TET H26 76 1.580 3.484 0.565 - 2TET H27 77 1.561 3.373 0.363 - 2TET H28 78 1.583 2.910 0.705 - 2TET H29 79 1.529 2.672 0.682 - 2TET H30 80 1.314 2.603 0.598 - 2TET H31 81 1.248 3.004 0.454 - 2TET H32 82 1.097 2.654 0.523 - 2TET H33 83 1.122 2.846 0.294 - 2TET H34 84 0.912 2.802 0.515 - 2TET H35 85 1.014 2.935 0.477 - 2TET H36 86 1.017 2.876 0.637 - 2TET H37 87 1.597 2.951 0.345 - 2TET H38 88 1.559 2.861 0.121 - 3TET C45 89 1.112 2.644 0.267 - 3TET O5 90 1.125 2.532 0.318 - 3TET C46 91 1.082 2.637 0.119 - 3TET C47 92 1.019 2.522 0.058 - 3TET C48 93 0.994 2.534 -0.077 - 3TET C49 94 1.027 2.643 -0.158 - 3TET C50 95 1.008 2.639 -0.302 - 3TET C51 96 0.937 2.743 -0.365 - 3TET C52 97 0.912 2.730 -0.501 - 3TET C53 98 0.945 2.621 -0.578 - 3TET O6 99 0.911 2.611 -0.712 - 3TET C54 100 0.982 2.513 -0.788 - 3TET C55 101 1.024 2.519 -0.512 - 3TET C56 102 1.062 2.538 -0.380 - 3TET C57 103 0.875 2.863 -0.307 - 3TET C58 104 0.748 2.869 -0.257 - 3TET C59 105 0.697 2.996 -0.225 - 3TET C60 106 0.775 3.113 -0.225 - 3TET C61 107 0.913 3.099 -0.259 - 3TET C62 108 0.961 2.974 -0.300 - 3TET C63 109 1.006 3.225 -0.254 - 3TET N3 110 1.136 3.203 -0.322 - 3TET C64 111 1.043 3.259 -0.106 - 3TET C65 112 1.088 2.748 -0.094 - 3TET C66 113 1.119 2.745 0.042 - 3TET H39 114 0.988 2.432 0.111 - 3TET H40 115 0.949 2.448 -0.127 - 3TET H41 116 0.862 2.811 -0.555 - 3TET H42 117 1.090 2.529 -0.775 - 3TET H43 118 0.968 2.534 -0.894 - 3TET H44 119 0.960 2.407 -0.770 - 3TET H45 120 1.059 2.426 -0.557 - 3TET H46 121 1.124 2.467 -0.325 - 3TET H47 122 0.697 2.773 -0.249 - 3TET H48 123 0.597 3.004 -0.182 - 3TET H49 124 0.735 3.211 -0.199 - 3TET H50 125 1.064 2.972 -0.335 - 3TET H51 126 0.950 3.315 -0.283 - 3TET H52 127 1.216 3.167 -0.270 - 3TET H53 128 1.090 3.171 -0.058 - 3TET H54 129 0.959 3.294 -0.046 - 3TET H55 130 1.116 3.341 -0.106 - 3TET H56 131 1.119 2.829 -0.161 - 3TET H57 132 1.173 2.829 0.086 - 4TET C67 133 1.165 3.246 -0.453 - 4TET O7 134 1.078 3.311 -0.511 - 4TET C68 135 1.300 3.236 -0.508 - 4TET C69 136 1.320 3.229 -0.646 - 4TET C70 137 1.450 3.197 -0.691 - 4TET C71 138 1.560 3.174 -0.605 - 4TET C72 139 1.693 3.132 -0.655 - 4TET C73 140 1.815 3.177 -0.601 - 4TET C74 141 1.933 3.123 -0.653 - 4TET C75 142 1.934 3.014 -0.747 - 4TET O8 143 2.053 2.957 -0.789 - 4TET C76 144 2.174 3.036 -0.786 - 4TET C77 145 1.811 2.966 -0.785 - 4TET C78 146 1.688 3.024 -0.746 - 4TET C79 147 1.827 3.282 -0.496 - 4TET C80 148 1.905 3.258 -0.387 - 4TET C81 149 1.903 3.353 -0.281 - 4TET C82 150 1.820 3.467 -0.289 - 4TET C83 151 1.741 3.486 -0.404 - 4TET C84 152 1.745 3.392 -0.502 - 4TET C85 153 1.649 3.603 -0.423 - 4TET N4 154 1.738 3.715 -0.416 - 4TET C86 155 1.549 3.605 -0.311 - 4TET C87 156 1.531 3.177 -0.466 - 4TET C88 157 1.407 3.213 -0.418 - 4TET H58 158 1.232 3.244 -0.706 - 4TET H59 159 1.471 3.192 -0.797 - 4TET H60 160 2.024 3.175 -0.627 - 4TET H61 161 2.201 3.060 -0.683 - 4TET H62 162 2.162 3.130 -0.840 - 4TET H63 163 2.253 2.976 -0.833 - 4TET H64 164 1.809 2.888 -0.860 - 4TET H65 165 1.598 2.978 -0.784 - 4TET H66 166 1.965 3.168 -0.393 - 4TET H67 167 1.956 3.338 -0.187 - 4TET H68 168 1.810 3.530 -0.201 - 4TET H69 169 1.675 3.398 -0.585 - 4TET H70 170 1.599 3.597 -0.521 - 4TET H71 171 1.839 3.702 -0.425 - 4TET H72 172 1.490 3.513 -0.309 - 4TET H73 173 1.477 3.684 -0.328 - 4TET H74 174 1.611 3.616 -0.221 - 4TET H75 175 1.610 3.145 -0.398 - 4TET H76 176 1.392 3.210 -0.311 - 5CAP C89 177 1.859 3.103 0.495 - 5CAP O9 178 1.833 2.988 0.408 - 5CAP H77 179 1.778 3.111 0.568 - 5CAP H78 180 1.871 3.195 0.435 - 5CAP H79 181 1.951 3.084 0.552 - 6CAP C90 182 1.391 3.998 -0.477 - 6CAP C91 183 1.541 4.012 -0.464 - 6CAP C92 184 1.572 4.102 -0.351 - 6CAP C93 185 1.596 4.070 -0.597 - 6CAP O10 186 1.581 3.881 -0.448 - 6CAP C94 187 1.712 3.845 -0.436 - 6CAP O11 188 1.806 3.922 -0.429 - 6CAP H80 189 1.348 4.096 -0.502 - 6CAP H81 190 1.356 3.966 -0.379 - 6CAP H82 191 1.365 3.928 -0.557 - 6CAP H83 192 1.538 4.203 -0.376 - 6CAP H84 193 1.681 4.112 -0.337 - 6CAP H85 194 1.522 4.073 -0.259 - 6CAP H86 195 1.706 4.075 -0.594 - 6CAP H87 196 1.555 4.017 -0.682 - 6CAP H88 197 1.562 4.173 -0.608 - 4.32003 4.32003 4.32003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 153800.0 - 197 - 1TET C1 1 1.460 2.723 0.382 - 1TET O1 2 1.339 2.706 0.393 - 1TET C2 3 1.510 2.864 0.404 - 1TET C3 4 1.639 2.895 0.441 - 1TET C4 5 1.674 3.027 0.475 - 1TET C5 6 1.580 3.128 0.479 - 1TET C6 7 1.621 3.263 0.522 - 1TET C7 8 1.578 3.379 0.452 - 1TET C8 9 1.609 3.510 0.500 - 1TET C9 10 1.676 3.520 0.624 - 1TET O2 11 1.716 3.642 0.679 - 1TET C10 12 1.740 3.747 0.585 - 1TET C11 13 1.717 3.405 0.695 - 1TET C12 14 1.695 3.282 0.637 - 1TET C13 15 1.506 3.370 0.322 - 1TET C14 16 1.374 3.416 0.314 - 1TET C15 17 1.306 3.401 0.189 - 1TET C16 18 1.369 3.344 0.076 - 1TET C17 19 1.502 3.310 0.082 - 1TET C18 20 1.569 3.324 0.207 - 1TET C19 21 1.563 3.243 -0.043 - 1TET N1 22 1.584 3.101 -0.026 - 1TET C20 23 1.700 3.293 -0.077 - 1TET C21 24 1.451 3.100 0.439 - 1TET C22 25 1.419 2.970 0.393 - 1TET H1 26 1.716 2.820 0.452 - 1TET H2 27 1.778 3.038 0.506 - 1TET H3 28 1.572 3.601 0.455 - 1TET H4 29 1.642 3.785 0.553 - 1TET H5 30 1.802 3.718 0.499 - 1TET H6 31 1.786 3.832 0.636 - 1TET H7 32 1.764 3.416 0.792 - 1TET H8 33 1.726 3.202 0.705 - 1TET H9 34 1.319 3.469 0.389 - 1TET H10 35 1.202 3.434 0.188 - 1TET H11 36 1.315 3.322 -0.015 - 1TET H12 37 1.672 3.292 0.203 - 1TET H13 38 1.500 3.267 -0.129 - 1TET H14 39 1.580 3.066 0.069 - 1TET H15 40 1.782 3.236 -0.033 - 1TET H16 41 1.709 3.398 -0.045 - 1TET H17 42 1.708 3.292 -0.185 - 1TET H18 43 1.372 3.174 0.435 - 1TET H19 44 1.323 2.944 0.351 - 2TET C23 45 1.575 3.004 -0.122 - 2TET O3 46 1.575 3.046 -0.241 - 2TET C24 47 1.591 2.866 -0.091 - 2TET C25 48 1.564 2.769 -0.185 - 2TET C26 49 1.581 2.628 -0.164 - 2TET C27 50 1.625 2.583 -0.036 - 2TET C28 51 1.618 2.445 0.014 - 2TET C29 52 1.722 2.368 0.074 - 2TET C30 53 1.690 2.242 0.129 - 2TET C31 54 1.561 2.186 0.128 - 2TET O4 55 1.516 2.072 0.183 - 2TET C32 56 1.604 2.003 0.275 - 2TET C33 57 1.468 2.258 0.059 - 2TET C34 58 1.497 2.381 0.007 - 2TET C35 59 1.860 2.414 0.088 - 2TET C36 60 1.935 2.408 0.203 - 2TET C37 61 2.065 2.439 0.215 - 2TET C38 62 2.135 2.482 0.098 - 2TET C39 63 2.066 2.499 -0.024 - 2TET C40 64 1.929 2.463 -0.024 - 2TET C41 65 2.135 2.539 -0.152 - 2TET N2 66 2.076 2.662 -0.195 - 2TET C42 67 2.112 2.435 -0.257 - 2TET C43 68 1.651 2.680 0.060 - 2TET C44 69 1.633 2.815 0.038 - 2TET H20 70 1.527 2.804 -0.281 - 2TET H21 71 1.564 2.553 -0.240 - 2TET H22 72 1.769 2.189 0.181 - 2TET H23 73 1.606 2.049 0.374 - 2TET H24 74 1.709 2.005 0.247 - 2TET H25 75 1.579 1.897 0.275 - 2TET H26 76 1.366 2.220 0.057 - 2TET H27 77 1.412 2.426 -0.044 - 2TET H28 78 1.884 2.377 0.294 - 2TET H29 79 2.110 2.430 0.313 - 2TET H30 80 2.236 2.520 0.103 - 2TET H31 81 1.878 2.468 -0.118 - 2TET H32 82 2.243 2.548 -0.135 - 2TET H33 83 1.990 2.688 -0.145 - 2TET H34 84 2.171 2.460 -0.346 - 2TET H35 85 2.010 2.433 -0.295 - 2TET H36 86 2.129 2.332 -0.222 - 2TET H37 87 1.687 2.658 0.160 - 2TET H38 88 1.649 2.881 0.123 - 3TET C45 89 2.151 2.754 -0.269 - 3TET O5 90 2.261 2.721 -0.302 - 3TET C46 91 2.104 2.895 -0.291 - 3TET C47 92 2.196 2.989 -0.331 - 3TET C48 93 2.149 3.123 -0.361 - 3TET C49 94 2.019 3.159 -0.343 - 3TET C50 95 1.981 3.301 -0.357 - 3TET C51 96 1.906 3.356 -0.459 - 3TET C52 97 1.894 3.492 -0.469 - 3TET C53 98 1.951 3.578 -0.382 - 3TET O6 99 1.941 3.716 -0.414 - 3TET C54 100 1.976 3.809 -0.310 - 3TET C55 101 2.016 3.526 -0.270 - 3TET C56 102 2.030 3.388 -0.260 - 3TET C57 103 1.851 3.275 -0.568 - 3TET C58 104 1.915 3.272 -0.689 - 3TET C59 105 1.872 3.181 -0.790 - 3TET C60 106 1.751 3.109 -0.774 - 3TET C61 107 1.688 3.106 -0.648 - 3TET C62 108 1.740 3.190 -0.543 - 3TET C63 109 1.573 3.010 -0.623 - 3TET N3 110 1.469 3.061 -0.534 - 3TET C64 111 1.627 2.881 -0.556 - 3TET C65 112 1.925 3.068 -0.302 - 3TET C66 113 1.968 2.937 -0.277 - 3TET H39 114 2.304 2.977 -0.337 - 3TET H40 115 2.225 3.196 -0.387 - 3TET H41 116 1.851 3.537 -0.559 - 3TET H42 117 2.082 3.793 -0.285 - 3TET H43 118 1.921 3.794 -0.218 - 3TET H44 119 1.972 3.912 -0.349 - 3TET H45 120 2.051 3.584 -0.185 - 3TET H46 121 2.082 3.343 -0.176 - 3TET H47 122 2.007 3.328 -0.703 - 3TET H48 123 1.921 3.180 -0.886 - 3TET H49 124 1.704 3.048 -0.850 - 3TET H50 125 1.686 3.206 -0.451 - 3TET H51 126 1.523 2.992 -0.719 - 3TET H52 127 1.500 3.056 -0.437 - 3TET H53 128 1.685 2.895 -0.465 - 3TET H54 129 1.703 2.835 -0.622 - 3TET H55 130 1.550 2.808 -0.530 - 3TET H56 131 1.822 3.089 -0.278 - 3TET H57 132 1.892 2.862 -0.257 - 4TET C67 133 1.363 3.145 -0.562 - 4TET O7 134 1.336 3.161 -0.679 - 4TET C68 135 1.282 3.215 -0.467 - 4TET C69 136 1.186 3.316 -0.499 - 4TET C70 137 1.110 3.379 -0.404 - 4TET C71 138 1.106 3.331 -0.273 - 4TET C72 139 1.021 3.394 -0.168 - 4TET C73 140 0.921 3.329 -0.093 - 4TET C74 141 0.855 3.399 0.008 - 4TET C75 142 0.892 3.532 0.032 - 4TET O8 143 0.824 3.584 0.138 - 4TET C76 144 0.788 3.719 0.128 - 4TET C77 145 0.993 3.597 -0.038 - 4TET C78 146 1.063 3.528 -0.136 - 4TET C79 147 0.885 3.187 -0.108 - 4TET C80 148 0.870 3.111 0.004 - 4TET C81 149 0.831 2.976 -0.009 - 4TET C82 150 0.819 2.919 -0.137 - 4TET C83 151 0.835 2.996 -0.245 - 4TET C84 152 0.865 3.132 -0.235 - 4TET C85 153 0.821 2.932 -0.383 - 4TET N4 154 0.687 2.876 -0.388 - 4TET C86 155 0.929 2.816 -0.410 - 4TET C87 156 1.191 3.225 -0.234 - 4TET C88 157 1.279 3.169 -0.329 - 4TET H58 158 1.185 3.349 -0.602 - 4TET H59 159 1.053 3.470 -0.422 - 4TET H60 160 0.764 3.367 0.059 - 4TET H61 161 0.691 3.740 0.174 - 4TET H62 162 0.771 3.746 0.023 - 4TET H63 163 0.863 3.783 0.174 - 4TET H64 164 1.018 3.700 -0.012 - 4TET H65 165 1.142 3.575 -0.193 - 4TET H66 166 0.884 3.149 0.105 - 4TET H67 167 0.812 2.905 0.071 - 4TET H68 168 0.787 2.815 -0.143 - 4TET H69 169 0.874 3.191 -0.327 - 4TET H70 170 0.834 3.016 -0.451 - 4TET H71 171 0.662 2.811 -0.313 - 4TET H72 172 1.027 2.863 -0.423 - 4TET H73 173 0.903 2.766 -0.504 - 4TET H74 174 0.935 2.740 -0.333 - 4TET H75 175 1.194 3.199 -0.129 - 4TET H76 176 1.338 3.086 -0.291 - 5CAP C89 177 1.493 2.492 0.325 - 5CAP O9 178 1.547 2.623 0.359 - 5CAP H77 179 1.444 2.507 0.229 - 5CAP H78 180 1.428 2.450 0.403 - 5CAP H79 181 1.582 2.432 0.306 - 6CAP C90 182 0.692 2.967 -0.846 - 6CAP C91 183 0.595 2.920 -0.735 - 6CAP C92 184 0.535 2.795 -0.790 - 6CAP C93 185 0.482 3.035 -0.733 - 6CAP O10 186 0.678 2.907 -0.618 - 6CAP C94 187 0.617 2.864 -0.501 - 6CAP O11 188 0.511 2.821 -0.481 - 6CAP H80 189 0.648 2.967 -0.947 - 6CAP H81 190 0.780 2.903 -0.861 - 6CAP H82 191 0.723 3.068 -0.817 - 6CAP H83 192 0.456 2.765 -0.721 - 6CAP H84 193 0.612 2.717 -0.791 - 6CAP H85 194 0.484 2.812 -0.885 - 6CAP H86 195 0.459 3.066 -0.837 - 6CAP H87 196 0.391 3.016 -0.677 - 6CAP H88 197 0.526 3.117 -0.675 - 4.32009 4.32009 4.32009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154000.0 - 197 - 1TET C1 1 1.749 2.761 0.429 - 1TET O1 2 1.719 2.660 0.362 - 1TET C2 3 1.643 2.861 0.447 - 1TET C3 4 1.659 2.970 0.536 - 1TET C4 5 1.562 3.058 0.571 - 1TET C5 6 1.436 3.049 0.506 - 1TET C6 7 1.335 3.144 0.550 - 1TET C7 8 1.264 3.229 0.458 - 1TET C8 9 1.154 3.301 0.506 - 1TET C9 10 1.109 3.297 0.641 - 1TET O2 11 0.993 3.362 0.666 - 1TET C10 12 0.981 3.412 0.798 - 1TET C11 13 1.188 3.223 0.730 - 1TET C12 14 1.299 3.152 0.686 - 1TET C13 15 1.293 3.243 0.308 - 1TET C14 16 1.198 3.266 0.209 - 1TET C15 17 1.231 3.285 0.076 - 1TET C16 18 1.363 3.275 0.038 - 1TET C17 19 1.462 3.260 0.134 - 1TET C18 20 1.430 3.244 0.269 - 1TET C19 21 1.606 3.254 0.084 - 1TET N1 22 1.643 3.117 0.052 - 1TET C20 23 1.717 3.302 0.189 - 1TET C21 24 1.422 2.947 0.411 - 1TET C22 25 1.519 2.851 0.381 - 1TET H1 26 1.754 2.978 0.587 - 1TET H2 27 1.578 3.126 0.654 - 1TET H3 28 1.099 3.368 0.442 - 1TET H4 29 0.949 3.329 0.862 - 1TET H5 30 0.906 3.491 0.793 - 1TET H6 31 1.078 3.442 0.838 - 1TET H7 32 1.153 3.222 0.833 - 1TET H8 33 1.359 3.096 0.756 - 1TET H9 34 1.091 3.263 0.230 - 1TET H10 35 1.156 3.299 -0.002 - 1TET H11 36 1.399 3.280 -0.065 - 1TET H12 37 1.505 3.242 0.347 - 1TET H13 38 1.625 3.316 -0.003 - 1TET H14 39 1.680 3.060 0.127 - 1TET H15 40 1.815 3.294 0.142 - 1TET H16 41 1.720 3.240 0.279 - 1TET H17 42 1.706 3.405 0.223 - 1TET H18 43 1.327 2.943 0.358 - 1TET H19 44 1.497 2.764 0.320 - 2TET C23 45 1.617 3.055 -0.067 - 2TET O3 46 1.586 3.129 -0.158 - 2TET C24 47 1.629 2.910 -0.088 - 2TET C25 48 1.603 2.850 -0.218 - 2TET C26 49 1.600 2.710 -0.234 - 2TET C27 50 1.625 2.625 -0.124 - 2TET C28 51 1.625 2.478 -0.147 - 2TET C29 52 1.720 2.387 -0.093 - 2TET C30 53 1.706 2.249 -0.122 - 2TET C31 54 1.604 2.208 -0.205 - 2TET O4 55 1.573 2.078 -0.244 - 2TET C32 56 1.679 1.982 -0.256 - 2TET C33 57 1.514 2.298 -0.262 - 2TET C34 58 1.528 2.432 -0.232 - 2TET C35 59 1.835 2.428 -0.009 - 2TET C36 60 1.848 2.398 0.124 - 2TET C37 61 1.960 2.433 0.205 - 2TET C38 62 2.065 2.503 0.147 - 2TET C39 63 2.052 2.537 0.013 - 2TET C40 64 1.939 2.505 -0.060 - 2TET C41 65 2.167 2.619 -0.045 - 2TET N2 66 2.118 2.755 -0.084 - 2TET C42 67 2.227 2.549 -0.170 - 2TET C43 68 1.642 2.683 0.002 - 2TET C44 69 1.636 2.822 0.025 - 2TET H20 70 1.598 2.907 -0.310 - 2TET H21 71 1.589 2.664 -0.332 - 2TET H22 72 1.773 2.181 -0.068 - 2TET H23 73 1.763 2.036 -0.303 - 2TET H24 74 1.663 1.905 -0.332 - 2TET H25 75 1.710 1.932 -0.164 - 2TET H26 76 1.434 2.277 -0.332 - 2TET H27 77 1.458 2.507 -0.268 - 2TET H28 78 1.769 2.341 0.173 - 2TET H29 79 1.964 2.398 0.308 - 2TET H30 80 2.162 2.515 0.194 - 2TET H31 81 1.928 2.535 -0.163 - 2TET H32 82 2.245 2.629 0.031 - 2TET H33 83 2.019 2.774 -0.063 - 2TET H34 84 2.193 2.446 -0.182 - 2TET H35 85 2.336 2.548 -0.157 - 2TET H36 86 2.198 2.612 -0.254 - 2TET H37 87 1.649 2.622 0.092 - 2TET H38 88 1.633 2.873 0.121 - 3TET C45 89 2.203 2.867 -0.096 - 3TET O5 90 2.327 2.847 -0.093 - 3TET C46 91 2.148 3.005 -0.091 - 3TET C47 92 2.246 3.107 -0.071 - 3TET C48 93 2.198 3.240 -0.066 - 3TET C49 94 2.061 3.274 -0.075 - 3TET C50 95 2.008 3.402 -0.039 - 3TET C51 96 1.940 3.489 -0.129 - 3TET C52 97 1.905 3.613 -0.088 - 3TET C53 98 1.932 3.667 0.036 - 3TET O6 99 1.894 3.800 0.064 - 3TET C54 100 1.926 3.855 0.197 - 3TET C55 101 1.999 3.582 0.126 - 3TET C56 102 2.046 3.455 0.084 - 3TET C57 103 1.901 3.460 -0.267 - 3TET C58 104 1.970 3.541 -0.359 - 3TET C59 105 1.946 3.526 -0.493 - 3TET C60 106 1.864 3.422 -0.540 - 3TET C61 107 1.797 3.338 -0.449 - 3TET C62 108 1.815 3.362 -0.312 - 3TET C63 109 1.702 3.222 -0.495 - 3TET N3 110 1.572 3.215 -0.431 - 3TET C64 111 1.763 3.084 -0.474 - 3TET C65 112 1.969 3.172 -0.098 - 3TET C66 113 2.016 3.037 -0.105 - 3TET H39 114 2.353 3.095 -0.056 - 3TET H40 115 2.266 3.323 -0.045 - 3TET H41 116 1.853 3.685 -0.150 - 3TET H42 117 1.847 3.928 0.220 - 3TET H43 118 2.019 3.913 0.204 - 3TET H44 119 1.924 3.781 0.277 - 3TET H45 120 2.032 3.605 0.226 - 3TET H46 121 2.104 3.400 0.157 - 3TET H47 122 2.039 3.611 -0.314 - 3TET H48 123 2.002 3.586 -0.565 - 3TET H49 124 1.853 3.401 -0.646 - 3TET H50 125 1.766 3.296 -0.241 - 3TET H51 126 1.682 3.232 -0.602 - 3TET H52 127 1.559 3.146 -0.357 - 3TET H53 128 1.811 3.074 -0.377 - 3TET H54 129 1.833 3.069 -0.556 - 3TET H55 130 1.687 3.005 -0.475 - 3TET H56 131 1.864 3.194 -0.101 - 3TET H57 132 1.941 2.962 -0.130 - 4TET C67 133 1.464 3.295 -0.460 - 4TET O7 134 1.489 3.380 -0.539 - 4TET C68 135 1.328 3.265 -0.412 - 4TET C69 136 1.226 3.362 -0.434 - 4TET C70 137 1.101 3.347 -0.366 - 4TET C71 138 1.074 3.229 -0.289 - 4TET C72 139 0.945 3.223 -0.229 - 4TET C73 140 0.855 3.112 -0.239 - 4TET C74 141 0.723 3.125 -0.183 - 4TET C75 142 0.688 3.242 -0.111 - 4TET O8 143 0.565 3.273 -0.059 - 4TET C76 144 0.452 3.210 -0.129 - 4TET C77 145 0.786 3.346 -0.099 - 4TET C78 146 0.912 3.329 -0.144 - 4TET C79 147 0.886 2.988 -0.316 - 4TET C80 148 0.852 2.857 -0.268 - 4TET C81 149 0.875 2.737 -0.341 - 4TET C82 150 0.919 2.740 -0.471 - 4TET C83 151 0.944 2.871 -0.528 - 4TET C84 152 0.929 2.987 -0.450 - 4TET C85 153 0.996 2.887 -0.671 - 4TET N4 154 0.927 2.812 -0.774 - 4TET C86 155 1.153 2.857 -0.675 - 4TET C87 156 1.174 3.138 -0.271 - 4TET C88 157 1.300 3.157 -0.325 - 4TET H58 158 1.249 3.452 -0.491 - 4TET H59 159 1.026 3.424 -0.378 - 4TET H60 160 0.646 3.050 -0.194 - 4TET H61 161 0.446 3.105 -0.102 - 4TET H62 162 0.478 3.210 -0.235 - 4TET H63 163 0.358 3.265 -0.117 - 4TET H64 164 0.765 3.436 -0.044 - 4TET H65 165 0.980 3.410 -0.120 - 4TET H66 166 0.812 2.848 -0.168 - 4TET H67 167 0.854 2.648 -0.282 - 4TET H68 168 0.913 2.653 -0.536 - 4TET H69 169 0.969 3.078 -0.496 - 4TET H70 170 0.981 2.992 -0.700 - 4TET H71 171 0.943 2.711 -0.776 - 4TET H72 172 1.213 2.935 -0.627 - 4TET H73 173 1.181 2.860 -0.780 - 4TET H74 174 1.181 2.765 -0.622 - 4TET H75 175 1.143 3.056 -0.206 - 4TET H76 176 1.376 3.082 -0.300 - 5CAP C89 177 1.947 2.672 0.515 - 5CAP O9 178 1.868 2.786 0.487 - 5CAP H77 179 2.043 2.700 0.562 - 5CAP H78 180 1.970 2.620 0.422 - 5CAP H79 181 1.899 2.603 0.585 - 6CAP C90 182 0.766 3.196 -0.943 - 6CAP C91 183 0.766 3.051 -0.986 - 6CAP C92 184 0.846 3.034 -1.118 - 6CAP C93 185 0.622 3.011 -1.007 - 6CAP O10 186 0.814 2.983 -0.874 - 6CAP C94 187 0.843 2.854 -0.873 - 6CAP O11 188 0.820 2.771 -0.961 - 6CAP H80 189 0.870 3.221 -0.921 - 6CAP H81 190 0.706 3.209 -0.853 - 6CAP H82 191 0.732 3.265 -1.022 - 6CAP H83 192 0.954 3.040 -1.097 - 6CAP H84 193 0.819 3.108 -1.193 - 6CAP H85 194 0.823 2.940 -1.167 - 6CAP H86 195 0.613 2.907 -1.042 - 6CAP H87 196 0.562 3.015 -0.915 - 6CAP H88 197 0.581 3.075 -1.085 - 4.31073 4.31073 4.31073 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154600.0 - 197 - 1TET C1 1 1.672 2.703 0.387 - 1TET O1 2 1.754 2.737 0.474 - 1TET C2 3 1.529 2.742 0.400 - 1TET C3 4 1.499 2.850 0.486 - 1TET C4 5 1.370 2.892 0.508 - 1TET C5 6 1.266 2.833 0.433 - 1TET C6 7 1.120 2.880 0.458 - 1TET C7 8 1.023 2.907 0.357 - 1TET C8 9 0.889 2.932 0.391 - 1TET C9 10 0.847 2.927 0.520 - 1TET O2 11 0.720 2.948 0.568 - 1TET C10 12 0.619 2.988 0.477 - 1TET C11 13 0.942 2.899 0.617 - 1TET C12 14 1.078 2.869 0.587 - 1TET C13 15 1.060 2.913 0.212 - 1TET C14 16 0.971 2.860 0.120 - 1TET C15 17 1.004 2.875 -0.019 - 1TET C16 18 1.112 2.944 -0.061 - 1TET C17 19 1.192 3.006 0.030 - 1TET C18 20 1.170 2.988 0.167 - 1TET C19 21 1.316 3.089 -0.017 - 1TET N1 22 1.427 2.993 -0.017 - 1TET C20 23 1.334 3.214 0.072 - 1TET C21 24 1.294 2.727 0.349 - 1TET C22 25 1.425 2.683 0.326 - 1TET H1 26 1.578 2.906 0.536 - 1TET H2 27 1.351 2.978 0.573 - 1TET H3 28 0.815 2.959 0.318 - 1TET H4 29 0.654 3.064 0.405 - 1TET H5 30 0.536 3.032 0.532 - 1TET H6 31 0.586 2.905 0.415 - 1TET H7 32 0.920 2.896 0.722 - 1TET H8 33 1.141 2.835 0.669 - 1TET H9 34 0.882 2.804 0.143 - 1TET H10 35 0.947 2.818 -0.091 - 1TET H11 36 1.131 2.940 -0.168 - 1TET H12 37 1.233 3.035 0.243 - 1TET H13 38 1.291 3.123 -0.118 - 1TET H14 39 1.403 2.900 0.013 - 1TET H15 40 1.432 3.261 0.058 - 1TET H16 41 1.333 3.196 0.180 - 1TET H17 42 1.256 3.285 0.041 - 1TET H18 43 1.204 2.685 0.303 - 1TET H19 44 1.458 2.608 0.254 - 2TET C23 45 1.531 3.003 -0.103 - 2TET O3 46 1.547 3.106 -0.166 - 2TET C24 47 1.599 2.878 -0.148 - 2TET C25 48 1.635 2.856 -0.281 - 2TET C26 49 1.700 2.733 -0.313 - 2TET C27 50 1.719 2.633 -0.219 - 2TET C28 51 1.757 2.493 -0.259 - 2TET C29 52 1.860 2.416 -0.205 - 2TET C30 53 1.882 2.288 -0.257 - 2TET C31 54 1.799 2.229 -0.357 - 2TET O4 55 1.819 2.097 -0.393 - 2TET C32 56 1.792 2.051 -0.527 - 2TET C33 57 1.701 2.310 -0.412 - 2TET C34 58 1.684 2.445 -0.369 - 2TET C35 59 1.953 2.461 -0.101 - 2TET C36 60 1.995 2.369 -0.006 - 2TET C37 61 2.084 2.408 0.097 - 2TET C38 62 2.132 2.537 0.093 - 2TET C39 63 2.103 2.631 -0.006 - 2TET C40 64 2.009 2.590 -0.103 - 2TET C41 65 2.151 2.774 0.005 - 2TET N2 66 2.042 2.866 0.050 - 2TET C42 67 2.211 2.829 -0.126 - 2TET C43 68 1.683 2.662 -0.089 - 2TET C44 69 1.622 2.782 -0.050 - 2TET H20 70 1.600 2.928 -0.353 - 2TET H21 71 1.723 2.714 -0.418 - 2TET H22 72 1.962 2.223 -0.225 - 2TET H23 73 1.849 2.112 -0.597 - 2TET H24 74 1.687 2.057 -0.557 - 2TET H25 75 1.831 1.949 -0.533 - 2TET H26 76 1.637 2.264 -0.487 - 2TET H27 77 1.606 2.498 -0.423 - 2TET H28 78 1.957 2.268 0.004 - 2TET H29 79 2.122 2.346 0.178 - 2TET H30 80 2.200 2.557 0.175 - 2TET H31 81 1.976 2.662 -0.177 - 2TET H32 82 2.233 2.769 0.077 - 2TET H33 83 1.946 2.845 0.024 - 2TET H34 84 2.296 2.767 -0.158 - 2TET H35 85 2.251 2.931 -0.120 - 2TET H36 86 2.130 2.826 -0.199 - 2TET H37 87 1.712 2.585 -0.018 - 2TET H38 88 1.600 2.800 0.055 - 3TET C45 89 2.059 2.971 0.143 - 3TET O5 90 2.173 3.009 0.165 - 3TET C46 91 1.943 3.050 0.182 - 3TET C47 92 1.966 3.187 0.224 - 3TET C48 93 1.857 3.260 0.268 - 3TET C49 94 1.725 3.208 0.264 - 3TET C50 95 1.610 3.297 0.315 - 3TET C51 96 1.588 3.433 0.282 - 3TET C52 97 1.482 3.507 0.340 - 3TET C53 98 1.389 3.456 0.433 - 3TET O6 99 1.299 3.538 0.493 - 3TET C54 100 1.194 3.477 0.560 - 3TET C55 101 1.416 3.318 0.472 - 3TET C56 102 1.521 3.244 0.417 - 3TET C57 103 1.669 3.495 0.179 - 3TET C58 104 1.737 3.615 0.203 - 3TET C59 105 1.828 3.667 0.111 - 3TET C60 106 1.846 3.607 -0.016 - 3TET C61 107 1.775 3.489 -0.043 - 3TET C62 108 1.693 3.431 0.058 - 3TET C63 109 1.790 3.426 -0.185 - 3TET N3 110 1.654 3.405 -0.240 - 3TET C64 111 1.868 3.300 -0.172 - 3TET C65 112 1.710 3.074 0.228 - 3TET C66 113 1.815 2.999 0.181 - 3TET H39 114 2.061 3.237 0.211 - 3TET H40 115 1.883 3.358 0.304 - 3TET H41 116 1.470 3.612 0.317 - 3TET H42 117 1.147 3.401 0.497 - 3TET H43 118 1.115 3.550 0.582 - 3TET H44 119 1.242 3.433 0.648 - 3TET H45 120 1.359 3.265 0.548 - 3TET H46 121 1.532 3.139 0.443 - 3TET H47 122 1.727 3.663 0.300 - 3TET H48 123 1.878 3.762 0.126 - 3TET H49 124 1.923 3.646 -0.082 - 3TET H50 125 1.640 3.340 0.030 - 3TET H51 126 1.848 3.494 -0.249 - 3TET H52 127 1.606 3.320 -0.209 - 3TET H53 128 1.901 3.260 -0.269 - 3TET H54 129 1.808 3.227 -0.117 - 3TET H55 130 1.963 3.316 -0.119 - 3TET H56 131 1.607 3.041 0.235 - 3TET H57 132 1.802 2.893 0.158 - 4TET C67 133 1.587 3.494 -0.323 - 4TET O7 134 1.646 3.596 -0.361 - 4TET C68 135 1.448 3.481 -0.367 - 4TET C69 136 1.388 3.572 -0.460 - 4TET C70 137 1.253 3.574 -0.491 - 4TET C71 138 1.163 3.497 -0.408 - 4TET C72 139 1.015 3.491 -0.438 - 4TET C73 140 0.943 3.370 -0.470 - 4TET C74 141 0.803 3.374 -0.489 - 4TET C75 142 0.737 3.499 -0.491 - 4TET O8 143 0.606 3.521 -0.531 - 4TET C76 144 0.538 3.408 -0.586 - 4TET C77 145 0.809 3.614 -0.457 - 4TET C78 146 0.943 3.614 -0.431 - 4TET C79 147 1.016 3.240 -0.485 - 4TET C80 148 0.967 3.123 -0.425 - 4TET C81 149 1.034 2.997 -0.443 - 4TET C82 150 1.145 2.986 -0.528 - 4TET C83 151 1.198 3.103 -0.587 - 4TET C84 152 1.135 3.226 -0.566 - 4TET C85 153 1.326 3.089 -0.664 - 4TET N4 154 1.303 2.996 -0.774 - 4TET C86 155 1.446 3.051 -0.573 - 4TET C87 156 1.220 3.412 -0.314 - 4TET C88 157 1.360 3.396 -0.299 - 4TET H58 158 1.447 3.646 -0.515 - 4TET H59 159 1.210 3.630 -0.575 - 4TET H60 160 0.761 3.279 -0.519 - 4TET H61 161 0.438 3.438 -0.618 - 4TET H62 162 0.527 3.337 -0.504 - 4TET H63 163 0.593 3.366 -0.671 - 4TET H64 164 0.752 3.705 -0.445 - 4TET H65 165 0.995 3.706 -0.411 - 4TET H66 166 0.881 3.128 -0.359 - 4TET H67 167 0.997 2.910 -0.390 - 4TET H68 168 1.197 2.893 -0.553 - 4TET H69 169 1.178 3.314 -0.612 - 4TET H70 170 1.344 3.181 -0.719 - 4TET H71 171 1.207 2.965 -0.794 - 4TET H72 172 1.455 3.127 -0.495 - 4TET H73 173 1.535 3.060 -0.637 - 4TET H74 174 1.438 2.951 -0.529 - 4TET H75 175 1.152 3.348 -0.258 - 4TET H76 176 1.400 3.325 -0.228 - 5CAP C89 177 1.825 2.559 0.280 - 5CAP O9 178 1.697 2.615 0.289 - 5CAP H77 179 1.828 2.469 0.219 - 5CAP H78 180 1.854 2.538 0.384 - 5CAP H79 181 1.894 2.636 0.244 - 6CAP C90 182 1.684 3.136 -0.990 - 6CAP C91 183 1.578 3.025 -1.022 - 6CAP C92 184 1.643 2.887 -1.014 - 6CAP C93 185 1.509 3.054 -1.156 - 6CAP O10 186 1.496 3.046 -0.903 - 6CAP C94 187 1.377 2.984 -0.886 - 6CAP O11 188 1.326 2.906 -0.973 - 6CAP H80 189 1.732 3.108 -0.895 - 6CAP H81 190 1.636 3.233 -0.986 - 6CAP H82 191 1.762 3.132 -1.066 - 6CAP H83 192 1.655 2.854 -0.911 - 6CAP H84 193 1.748 2.887 -1.042 - 6CAP H85 194 1.583 2.812 -1.068 - 6CAP H86 195 1.582 3.089 -1.230 - 6CAP H87 196 1.465 2.964 -1.201 - 6CAP H88 197 1.432 3.132 -1.144 - 4.32430 4.32430 4.32430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 155400.0 - 197 - 1TET C1 1 1.646 2.782 0.493 - 1TET O1 2 1.692 2.872 0.558 - 1TET C2 3 1.504 2.760 0.500 - 1TET C3 4 1.417 2.827 0.593 - 1TET C4 5 1.281 2.798 0.601 - 1TET C5 6 1.229 2.701 0.520 - 1TET C6 7 1.083 2.678 0.520 - 1TET C7 8 1.005 2.674 0.401 - 1TET C8 9 0.869 2.642 0.408 - 1TET C9 10 0.804 2.618 0.531 - 1TET O2 11 0.672 2.595 0.544 - 1TET C10 12 0.593 2.585 0.426 - 1TET C11 13 0.881 2.614 0.643 - 1TET C12 14 1.020 2.639 0.637 - 1TET C13 15 1.062 2.700 0.270 - 1TET C14 16 1.041 2.605 0.167 - 1TET C15 17 1.086 2.639 0.038 - 1TET C16 18 1.154 2.756 0.019 - 1TET C17 19 1.177 2.849 0.126 - 1TET C18 20 1.132 2.817 0.250 - 1TET C19 21 1.261 2.979 0.096 - 1TET N1 22 1.399 2.933 0.105 - 1TET C20 23 1.249 3.091 0.194 - 1TET C21 24 1.312 2.629 0.431 - 1TET C22 25 1.449 2.654 0.422 - 1TET H1 26 1.465 2.893 0.663 - 1TET H2 27 1.217 2.855 0.668 - 1TET H3 28 0.813 2.651 0.315 - 1TET H4 29 0.506 2.528 0.460 - 1TET H5 30 0.633 2.526 0.343 - 1TET H6 31 0.560 2.683 0.391 - 1TET H7 32 0.828 2.608 0.738 - 1TET H8 33 1.073 2.646 0.732 - 1TET H9 34 0.988 2.515 0.192 - 1TET H10 35 1.075 2.571 -0.046 - 1TET H11 36 1.188 2.782 -0.081 - 1TET H12 37 1.158 2.885 0.331 - 1TET H13 38 1.242 3.019 -0.004 - 1TET H14 39 1.419 2.847 0.155 - 1TET H15 40 1.306 3.181 0.168 - 1TET H16 41 1.290 3.064 0.292 - 1TET H17 42 1.142 3.114 0.206 - 1TET H18 43 1.266 2.551 0.372 - 1TET H19 44 1.510 2.596 0.353 - 2TET C23 45 1.497 2.956 0.006 - 2TET O3 46 1.475 3.047 -0.069 - 2TET C24 47 1.604 2.863 -0.017 - 2TET C25 48 1.667 2.858 -0.144 - 2TET C26 49 1.759 2.760 -0.174 - 2TET C27 50 1.799 2.664 -0.080 - 2TET C28 51 1.895 2.562 -0.115 - 2TET C29 52 2.014 2.538 -0.050 - 2TET C30 53 2.094 2.432 -0.083 - 2TET C31 54 2.071 2.347 -0.191 - 2TET O4 55 2.153 2.246 -0.221 - 2TET C32 56 2.236 2.258 -0.343 - 2TET C33 57 1.958 2.374 -0.264 - 2TET C34 58 1.862 2.476 -0.219 - 2TET C35 59 2.067 2.632 0.054 - 2TET C36 60 2.127 2.589 0.170 - 2TET C37 61 2.169 2.677 0.267 - 2TET C38 62 2.167 2.813 0.242 - 2TET C39 63 2.118 2.863 0.118 - 2TET C40 64 2.068 2.771 0.024 - 2TET C41 65 2.118 3.012 0.083 - 2TET N2 66 1.992 3.065 0.131 - 2TET C42 67 2.135 3.042 -0.063 - 2TET C43 68 1.750 2.678 0.056 - 2TET C44 69 1.648 2.773 0.078 - 2TET H20 70 1.643 2.923 -0.228 - 2TET H21 71 1.785 2.742 -0.278 - 2TET H22 72 2.188 2.416 -0.031 - 2TET H23 73 2.249 2.360 -0.378 - 2TET H24 74 2.188 2.197 -0.421 - 2TET H25 75 2.333 2.214 -0.322 - 2TET H26 76 1.936 2.313 -0.350 - 2TET H27 77 1.766 2.494 -0.265 - 2TET H28 78 2.132 2.481 0.188 - 2TET H29 79 2.212 2.650 0.364 - 2TET H30 80 2.204 2.867 0.329 - 2TET H31 81 2.044 2.807 -0.075 - 2TET H32 82 2.204 3.055 0.136 - 2TET H33 83 1.908 3.008 0.132 - 2TET H34 84 2.039 3.019 -0.111 - 2TET H35 85 2.217 2.992 -0.114 - 2TET H36 86 2.148 3.149 -0.079 - 2TET H37 87 1.785 2.622 0.143 - 2TET H38 88 1.613 2.780 0.180 - 3TET C45 89 1.985 3.181 0.209 - 3TET O5 90 2.086 3.243 0.233 - 3TET C46 91 1.854 3.222 0.268 - 3TET C47 92 1.839 3.344 0.326 - 3TET C48 93 1.708 3.387 0.360 - 3TET C49 94 1.594 3.303 0.348 - 3TET C50 95 1.459 3.350 0.380 - 3TET C51 96 1.402 3.459 0.306 - 3TET C52 97 1.271 3.505 0.352 - 3TET C53 98 1.191 3.440 0.443 - 3TET O6 99 1.079 3.515 0.468 - 3TET C54 100 1.010 3.482 0.588 - 3TET C55 101 1.261 3.343 0.519 - 3TET C56 102 1.390 3.304 0.485 - 3TET C57 103 1.469 3.523 0.192 - 3TET C58 104 1.464 3.665 0.187 - 3TET C59 105 1.525 3.734 0.081 - 3TET C60 106 1.593 3.660 -0.017 - 3TET C61 107 1.604 3.517 -0.014 - 3TET C62 108 1.541 3.452 0.092 - 3TET C63 109 1.674 3.436 -0.128 - 3TET N3 110 1.574 3.369 -0.216 - 3TET C64 111 1.766 3.326 -0.071 - 3TET C65 112 1.619 3.172 0.298 - 3TET C66 113 1.747 3.138 0.259 - 3TET H39 114 1.925 3.410 0.332 - 3TET H40 115 1.702 3.493 0.380 - 3TET H41 116 1.223 3.590 0.304 - 3TET H42 117 0.926 3.549 0.609 - 3TET H43 118 1.077 3.478 0.674 - 3TET H44 119 0.968 3.381 0.574 - 3TET H45 120 1.215 3.296 0.605 - 3TET H46 121 1.440 3.221 0.534 - 3TET H47 122 1.418 3.715 0.271 - 3TET H48 123 1.526 3.842 0.081 - 3TET H49 124 1.649 3.714 -0.093 - 3TET H50 125 1.545 3.345 0.102 - 3TET H51 126 1.740 3.505 -0.182 - 3TET H52 127 1.529 3.282 -0.187 - 3TET H53 128 1.829 3.283 -0.149 - 3TET H54 129 1.715 3.253 -0.008 - 3TET H55 130 1.832 3.380 -0.002 - 3TET H56 131 1.538 3.103 0.276 - 3TET H57 132 1.761 3.037 0.221 - 4TET C67 133 1.510 3.436 -0.318 - 4TET O7 134 1.544 3.558 -0.346 - 4TET C68 135 1.401 3.373 -0.394 - 4TET C69 136 1.316 3.452 -0.470 - 4TET C70 137 1.206 3.388 -0.536 - 4TET C71 138 1.173 3.252 -0.525 - 4TET C72 139 1.052 3.194 -0.579 - 4TET C73 140 1.053 3.077 -0.665 - 4TET C74 141 0.932 3.032 -0.712 - 4TET C75 142 0.807 3.094 -0.679 - 4TET O8 143 0.697 3.039 -0.736 - 4TET C76 144 0.571 3.042 -0.666 - 4TET C77 145 0.805 3.204 -0.592 - 4TET C78 146 0.924 3.251 -0.538 - 4TET C79 147 1.177 3.022 -0.724 - 4TET C80 148 1.195 2.882 -0.732 - 4TET C81 149 1.302 2.826 -0.807 - 4TET C82 150 1.395 2.913 -0.862 - 4TET C83 151 1.383 3.051 -0.858 - 4TET C84 152 1.273 3.108 -0.789 - 4TET C85 153 1.475 3.145 -0.941 - 4TET N4 154 1.462 3.105 -1.077 - 4TET C86 155 1.623 3.126 -0.901 - 4TET C87 156 1.268 3.181 -0.455 - 4TET C88 157 1.380 3.233 -0.388 - 4TET H58 158 1.330 3.560 -0.471 - 4TET H59 159 1.140 3.453 -0.592 - 4TET H60 160 0.912 2.958 -0.789 - 4TET H61 161 0.495 2.989 -0.725 - 4TET H62 162 0.535 3.143 -0.645 - 4TET H63 163 0.580 2.988 -0.571 - 4TET H64 164 0.717 3.252 -0.551 - 4TET H65 165 0.927 3.333 -0.467 - 4TET H66 166 1.115 2.821 -0.691 - 4TET H67 167 1.309 2.719 -0.817 - 4TET H68 168 1.472 2.865 -0.921 - 4TET H69 169 1.256 3.215 -0.789 - 4TET H70 170 1.451 3.250 -0.926 - 4TET H71 171 1.504 3.014 -1.096 - 4TET H72 172 1.648 3.020 -0.897 - 4TET H73 173 1.630 3.171 -0.801 - 4TET H74 174 1.686 3.177 -0.974 - 4TET H75 175 1.243 3.076 -0.440 - 4TET H76 176 1.435 3.163 -0.324 - 5CAP C89 177 1.870 2.715 0.448 - 5CAP O9 178 1.729 2.689 0.427 - 5CAP H77 179 1.905 2.812 0.414 - 5CAP H78 180 1.934 2.635 0.411 - 5CAP H79 181 1.897 2.710 0.555 - 6CAP C90 182 1.539 3.553 -1.173 - 6CAP C91 183 1.520 3.421 -1.249 - 6CAP C92 184 1.653 3.394 -1.321 - 6CAP C93 185 1.406 3.435 -1.352 - 6CAP O10 186 1.503 3.323 -1.144 - 6CAP C94 187 1.486 3.194 -1.177 - 6CAP O11 188 1.496 3.144 -1.285 - 6CAP H80 189 1.449 3.576 -1.116 - 6CAP H81 190 1.558 3.639 -1.238 - 6CAP H82 191 1.622 3.544 -1.103 - 6CAP H83 192 1.730 3.367 -1.247 - 6CAP H84 193 1.690 3.482 -1.375 - 6CAP H85 194 1.647 3.315 -1.396 - 6CAP H86 195 1.413 3.535 -1.396 - 6CAP H87 196 1.415 3.357 -1.428 - 6CAP H88 197 1.307 3.428 -1.306 - 4.33064 4.33064 4.33064 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156400.0 - 197 - 1TET C1 1 1.607 2.646 0.374 - 1TET O1 2 1.717 2.641 0.427 - 1TET C2 3 1.514 2.752 0.423 - 1TET C3 4 1.557 2.859 0.503 - 1TET C4 5 1.474 2.969 0.535 - 1TET C5 6 1.335 2.962 0.507 - 1TET C6 7 1.236 3.062 0.551 - 1TET C7 8 1.146 3.117 0.458 - 1TET C8 9 1.052 3.214 0.504 - 1TET C9 10 1.049 3.257 0.631 - 1TET O2 11 0.963 3.364 0.664 - 1TET C10 12 0.926 3.376 0.801 - 1TET C11 13 1.128 3.189 0.722 - 1TET C12 14 1.226 3.100 0.680 - 1TET C13 15 1.150 3.102 0.313 - 1TET C14 16 1.037 3.067 0.240 - 1TET C15 17 1.040 3.077 0.099 - 1TET C16 18 1.149 3.125 0.029 - 1TET C17 19 1.260 3.162 0.104 - 1TET C18 20 1.263 3.157 0.244 - 1TET C19 21 1.386 3.214 0.031 - 1TET N1 22 1.504 3.131 0.059 - 1TET C20 23 1.422 3.352 0.077 - 1TET C21 24 1.288 2.852 0.437 - 1TET C22 25 1.374 2.753 0.387 - 1TET H1 26 1.662 2.866 0.529 - 1TET H2 27 1.529 3.047 0.588 - 1TET H3 28 0.986 3.267 0.437 - 1TET H4 29 1.004 3.411 0.870 - 1TET H5 30 0.883 3.285 0.841 - 1TET H6 31 0.847 3.451 0.815 - 1TET H7 32 1.133 3.209 0.829 - 1TET H8 33 1.297 3.068 0.755 - 1TET H9 34 0.950 3.026 0.289 - 1TET H10 35 0.944 3.051 0.057 - 1TET H11 36 1.156 3.146 -0.077 - 1TET H12 37 1.354 3.187 0.296 - 1TET H13 38 1.363 3.214 -0.075 - 1TET H14 39 1.484 3.052 0.121 - 1TET H15 40 1.503 3.397 0.018 - 1TET H16 41 1.464 3.360 0.177 - 1TET H17 42 1.333 3.416 0.082 - 1TET H18 43 1.182 2.839 0.416 - 1TET H19 44 1.333 2.672 0.328 - 2TET C23 45 1.590 3.105 -0.048 - 2TET O3 46 1.589 3.169 -0.156 - 2TET C24 47 1.675 2.985 -0.041 - 2TET C25 48 1.729 2.935 -0.162 - 2TET C26 49 1.792 2.809 -0.169 - 2TET C27 50 1.818 2.738 -0.053 - 2TET C28 51 1.869 2.598 -0.060 - 2TET C29 52 1.997 2.557 -0.010 - 2TET C30 53 2.032 2.420 -0.009 - 2TET C31 54 1.945 2.321 -0.058 - 2TET O4 55 1.982 2.186 -0.059 - 2TET C32 56 2.109 2.145 -0.008 - 2TET C33 57 1.828 2.368 -0.116 - 2TET C34 58 1.787 2.498 -0.117 - 2TET C35 59 2.103 2.656 0.038 - 2TET C36 60 2.177 2.634 0.153 - 2TET C37 61 2.261 2.727 0.199 - 2TET C38 62 2.286 2.842 0.127 - 2TET C39 63 2.223 2.860 0.001 - 2TET C40 64 2.124 2.768 -0.041 - 2TET C41 65 2.245 2.992 -0.083 - 2TET N2 66 2.138 3.089 -0.056 - 2TET C42 67 2.250 2.968 -0.229 - 2TET C43 68 1.772 2.792 0.067 - 2TET C44 69 1.698 2.909 0.069 - 2TET H20 70 1.715 2.983 -0.258 - 2TET H21 71 1.830 2.766 -0.261 - 2TET H22 72 2.132 2.392 0.021 - 2TET H23 73 2.126 2.177 0.095 - 2TET H24 74 2.194 2.194 -0.055 - 2TET H25 75 2.119 2.037 -0.023 - 2TET H26 76 1.757 2.289 -0.142 - 2TET H27 77 1.693 2.522 -0.167 - 2TET H28 78 2.174 2.540 0.207 - 2TET H29 79 2.312 2.714 0.294 - 2TET H30 80 2.363 2.908 0.166 - 2TET H31 81 2.066 2.787 -0.131 - 2TET H32 82 2.342 3.035 -0.055 - 2TET H33 83 2.053 3.056 -0.011 - 2TET H34 84 2.149 2.950 -0.267 - 2TET H35 85 2.316 2.886 -0.259 - 2TET H36 86 2.294 3.046 -0.292 - 2TET H37 87 1.806 2.739 0.155 - 2TET H38 88 1.651 2.936 0.164 - 3TET C45 89 2.157 3.226 -0.068 - 3TET O5 90 2.262 3.273 -0.102 - 3TET C46 91 2.047 3.318 -0.039 - 3TET C47 92 2.046 3.442 -0.107 - 3TET C48 93 1.945 3.531 -0.084 - 3TET C49 94 1.842 3.500 0.003 - 3TET C50 95 1.725 3.586 0.024 - 3TET C51 96 1.657 3.646 -0.084 - 3TET C52 97 1.542 3.725 -0.061 - 3TET C53 98 1.495 3.749 0.070 - 3TET O6 99 1.381 3.824 0.101 - 3TET C54 100 1.259 3.791 0.032 - 3TET C55 101 1.566 3.695 0.176 - 3TET C56 102 1.682 3.619 0.150 - 3TET C57 103 1.680 3.619 -0.225 - 3TET C58 104 1.688 3.720 -0.325 - 3TET C59 105 1.740 3.692 -0.452 - 3TET C60 106 1.761 3.558 -0.491 - 3TET C61 107 1.731 3.452 -0.402 - 3TET C62 108 1.691 3.486 -0.270 - 3TET C63 109 1.749 3.309 -0.448 - 3TET N3 110 1.623 3.239 -0.419 - 3TET C64 111 1.864 3.232 -0.388 - 3TET C65 112 1.843 3.374 0.066 - 3TET C66 113 1.950 3.282 0.053 - 3TET H39 114 2.128 3.457 -0.177 - 3TET H40 115 1.951 3.627 -0.133 - 3TET H41 116 1.488 3.762 -0.148 - 3TET H42 117 1.221 3.689 0.044 - 3TET H43 118 1.277 3.802 -0.076 - 3TET H44 119 1.177 3.859 0.057 - 3TET H45 120 1.522 3.713 0.274 - 3TET H46 121 1.750 3.582 0.226 - 3TET H47 122 1.671 3.820 -0.287 - 3TET H48 123 1.754 3.771 -0.526 - 3TET H49 124 1.798 3.535 -0.591 - 3TET H50 125 1.675 3.411 -0.193 - 3TET H51 126 1.771 3.307 -0.555 - 3TET H52 127 1.595 3.242 -0.321 - 3TET H53 128 1.962 3.270 -0.420 - 3TET H54 129 1.871 3.124 -0.403 - 3TET H55 130 1.863 3.239 -0.278 - 3TET H56 131 1.762 3.334 0.126 - 3TET H57 132 1.932 3.186 0.101 - 4TET C67 133 1.522 3.231 -0.510 - 4TET O7 134 1.532 3.255 -0.630 - 4TET C68 135 1.391 3.172 -0.465 - 4TET C69 136 1.269 3.234 -0.514 - 4TET C70 137 1.145 3.192 -0.469 - 4TET C71 138 1.135 3.095 -0.363 - 4TET C72 139 1.003 3.058 -0.309 - 4TET C73 140 0.952 2.924 -0.295 - 4TET C74 141 0.838 2.911 -0.220 - 4TET C75 142 0.773 3.013 -0.151 - 4TET O8 143 0.661 2.976 -0.084 - 4TET C76 144 0.625 3.067 0.021 - 4TET C77 145 0.818 3.143 -0.175 - 4TET C78 146 0.933 3.165 -0.253 - 4TET C79 147 1.020 2.815 -0.367 - 4TET C80 148 1.025 2.691 -0.303 - 4TET C81 149 1.083 2.583 -0.369 - 4TET C82 150 1.144 2.597 -0.493 - 4TET C83 151 1.131 2.718 -0.561 - 4TET C84 152 1.063 2.823 -0.498 - 4TET C85 153 1.186 2.737 -0.704 - 4TET N4 154 1.157 2.626 -0.790 - 4TET C86 155 1.335 2.745 -0.696 - 4TET C87 156 1.258 3.044 -0.313 - 4TET C88 157 1.380 3.078 -0.365 - 4TET H58 158 1.275 3.313 -0.587 - 4TET H59 159 1.058 3.245 -0.508 - 4TET H60 160 0.791 2.815 -0.221 - 4TET H61 161 0.710 3.109 0.077 - 4TET H62 162 0.561 3.020 0.096 - 4TET H63 163 0.564 3.141 -0.031 - 4TET H64 164 0.769 3.229 -0.129 - 4TET H65 165 0.972 3.266 -0.257 - 4TET H66 166 0.992 2.677 -0.200 - 4TET H67 167 1.106 2.494 -0.311 - 4TET H68 168 1.195 2.504 -0.518 - 4TET H69 169 1.055 2.920 -0.547 - 4TET H70 170 1.151 2.834 -0.741 - 4TET H71 171 1.175 2.530 -0.761 - 4TET H72 172 1.375 2.652 -0.654 - 4TET H73 173 1.360 2.825 -0.626 - 4TET H74 174 1.371 2.769 -0.797 - 4TET H75 175 1.254 2.961 -0.241 - 4TET H76 176 1.470 3.032 -0.324 - 5CAP C89 177 1.665 2.472 0.243 - 5CAP O9 178 1.563 2.554 0.283 - 5CAP H77 179 1.674 2.409 0.333 - 5CAP H78 180 1.756 2.522 0.209 - 5CAP H79 181 1.627 2.406 0.164 - 6CAP C90 182 0.939 2.907 -1.090 - 6CAP C91 183 0.933 2.765 -1.038 - 6CAP C92 184 0.974 2.672 -1.158 - 6CAP C93 185 0.791 2.744 -0.987 - 6CAP O10 186 1.025 2.756 -0.924 - 6CAP C94 187 1.054 2.636 -0.867 - 6CAP O11 188 1.000 2.529 -0.892 - 6CAP H80 189 0.886 2.919 -1.185 - 6CAP H81 190 1.042 2.933 -1.114 - 6CAP H82 191 0.906 2.973 -1.010 - 6CAP H83 192 0.957 2.567 -1.130 - 6CAP H84 193 1.081 2.685 -1.176 - 6CAP H85 194 0.919 2.696 -1.250 - 6CAP H86 195 0.780 2.637 -0.968 - 6CAP H87 196 0.780 2.801 -0.894 - 6CAP H88 197 0.724 2.782 -1.063 - 4.32246 4.32246 4.32246 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156600.0 - 197 - 1TET C1 1 2.082 2.831 1.065 - 1TET O1 2 2.109 2.902 1.162 - 1TET C2 3 1.939 2.789 1.053 - 1TET C3 4 1.902 2.688 0.958 - 1TET C4 5 1.770 2.648 0.942 - 1TET C5 6 1.674 2.685 1.034 - 1TET C6 7 1.537 2.636 1.022 - 1TET C7 8 1.498 2.501 0.988 - 1TET C8 9 1.363 2.479 0.967 - 1TET C9 10 1.264 2.578 0.987 - 1TET O2 11 1.133 2.532 0.988 - 1TET C10 12 1.032 2.631 1.022 - 1TET C11 13 1.304 2.708 1.011 - 1TET C12 14 1.441 2.738 1.016 - 1TET C13 15 1.585 2.384 0.962 - 1TET C14 16 1.684 2.326 1.047 - 1TET C15 17 1.761 2.216 1.006 - 1TET C16 18 1.742 2.155 0.885 - 1TET C17 19 1.650 2.212 0.797 - 1TET C18 20 1.579 2.328 0.835 - 1TET C19 21 1.636 2.157 0.655 - 1TET N1 22 1.626 2.265 0.559 - 1TET C20 23 1.526 2.051 0.643 - 1TET C21 24 1.711 2.775 1.137 - 1TET C22 25 1.840 2.824 1.145 - 1TET H1 26 1.974 2.645 0.891 - 1TET H2 27 1.750 2.580 0.859 - 1TET H3 28 1.328 2.377 0.950 - 1TET H4 29 0.942 2.571 1.009 - 1TET H5 30 1.023 2.710 0.948 - 1TET H6 31 1.043 2.674 1.122 - 1TET H7 32 1.235 2.790 1.025 - 1TET H8 33 1.459 2.843 1.034 - 1TET H9 34 1.708 2.378 1.140 - 1TET H10 35 1.831 2.172 1.075 - 1TET H11 36 1.796 2.062 0.869 - 1TET H12 37 1.519 2.374 0.757 - 1TET H13 38 1.733 2.110 0.636 - 1TET H14 39 1.542 2.322 0.550 - 1TET H15 40 1.432 2.105 0.657 - 1TET H16 41 1.535 1.980 0.726 - 1TET H17 42 1.525 2.003 0.544 - 1TET H18 43 1.641 2.815 1.209 - 1TET H19 44 1.857 2.890 1.230 - 2TET C23 45 1.710 2.299 0.455 - 2TET O3 46 1.802 2.221 0.428 - 2TET C24 47 1.697 2.428 0.387 - 2TET C25 48 1.817 2.492 0.338 - 2TET C26 49 1.811 2.611 0.269 - 2TET C27 50 1.691 2.679 0.251 - 2TET C28 51 1.687 2.818 0.186 - 2TET C29 52 1.597 2.859 0.087 - 2TET C30 53 1.596 2.989 0.046 - 2TET C31 54 1.687 3.087 0.085 - 2TET O4 55 1.685 3.217 0.037 - 2TET C32 56 1.584 3.256 -0.055 - 2TET C33 57 1.785 3.047 0.179 - 2TET C34 58 1.786 2.913 0.227 - 2TET C35 59 1.500 2.762 0.034 - 2TET C36 60 1.541 2.635 -0.014 - 2TET C37 61 1.450 2.547 -0.078 - 2TET C38 62 1.314 2.581 -0.064 - 2TET C39 63 1.271 2.705 -0.009 - 2TET C40 64 1.365 2.794 0.037 - 2TET C41 65 1.122 2.733 -0.014 - 2TET N2 66 1.100 2.801 -0.145 - 2TET C42 67 1.069 2.810 0.105 - 2TET C43 68 1.577 2.623 0.311 - 2TET C44 69 1.578 2.502 0.375 - 2TET H20 70 1.913 2.444 0.355 - 2TET H21 71 1.903 2.651 0.228 - 2TET H22 72 1.525 3.011 -0.033 - 2TET H23 73 1.580 3.184 -0.138 - 2TET H24 74 1.611 3.351 -0.101 - 2TET H25 75 1.485 3.269 -0.009 - 2TET H26 76 1.852 3.124 0.217 - 2TET H27 77 1.855 2.872 0.301 - 2TET H28 78 1.649 2.621 -0.008 - 2TET H29 79 1.484 2.462 -0.135 - 2TET H30 80 1.244 2.502 -0.091 - 2TET H31 81 1.331 2.889 0.076 - 2TET H32 82 1.071 2.637 -0.016 - 2TET H33 83 1.172 2.860 -0.187 - 2TET H34 84 1.102 2.768 0.201 - 2TET H35 85 0.960 2.812 0.099 - 2TET H36 86 1.109 2.911 0.096 - 2TET H37 87 1.487 2.685 0.308 - 2TET H38 88 1.491 2.470 0.431 - 3TET C45 89 1.012 2.753 -0.241 - 3TET O5 90 0.949 2.647 -0.223 - 3TET C46 91 1.001 2.813 -0.375 - 3TET C47 92 1.076 2.928 -0.407 - 3TET C48 93 1.077 2.979 -0.539 - 3TET C49 94 0.998 2.919 -0.634 - 3TET C50 95 1.011 2.971 -0.772 - 3TET C51 96 1.127 2.990 -0.849 - 3TET C52 97 1.122 3.062 -0.968 - 3TET C53 98 1.003 3.108 -1.021 - 3TET O6 99 0.999 3.152 -1.153 - 3TET C54 100 0.869 3.131 -1.220 - 3TET C55 101 0.893 3.104 -0.940 - 3TET C56 102 0.897 3.037 -0.823 - 3TET C57 103 1.263 2.939 -0.810 - 3TET C58 104 1.282 2.806 -0.777 - 3TET C59 105 1.411 2.754 -0.744 - 3TET C60 106 1.516 2.837 -0.766 - 3TET C61 107 1.501 2.969 -0.806 - 3TET C62 108 1.376 3.020 -0.830 - 3TET C63 109 1.624 3.054 -0.837 - 3TET N3 110 1.624 3.182 -0.771 - 3TET C64 111 1.650 3.073 -0.980 - 3TET C65 112 0.912 2.810 -0.599 - 3TET C66 113 0.922 2.757 -0.474 - 3TET H39 114 1.127 2.975 -0.323 - 3TET H40 115 1.145 3.061 -0.556 - 3TET H41 116 1.211 3.065 -1.031 - 3TET H42 117 0.830 3.032 -1.192 - 3TET H43 118 0.878 3.127 -1.329 - 3TET H44 119 0.791 3.200 -1.187 - 3TET H45 120 0.796 3.153 -0.954 - 3TET H46 121 0.805 3.037 -0.765 - 3TET H47 122 1.193 2.744 -0.773 - 3TET H48 123 1.426 2.651 -0.711 - 3TET H49 124 1.621 2.808 -0.759 - 3TET H50 125 1.362 3.123 -0.860 - 3TET H51 126 1.708 2.997 -0.798 - 3TET H52 127 1.609 3.267 -0.826 - 3TET H53 128 1.696 2.983 -1.020 - 3TET H54 129 1.722 3.153 -1.002 - 3TET H55 130 1.554 3.100 -1.025 - 3TET H56 131 0.845 2.768 -0.674 - 3TET H57 132 0.863 2.669 -0.451 - 4TET C67 133 1.644 3.203 -0.638 - 4TET O7 134 1.706 3.112 -0.580 - 4TET C68 135 1.610 3.325 -0.566 - 4TET C69 136 1.670 3.365 -0.444 - 4TET C70 137 1.620 3.475 -0.371 - 4TET C71 138 1.514 3.554 -0.420 - 4TET C72 139 1.473 3.668 -0.336 - 4TET C73 140 1.441 3.800 -0.382 - 4TET C74 141 1.398 3.903 -0.291 - 4TET C75 142 1.376 3.873 -0.160 - 4TET O8 143 1.331 3.983 -0.084 - 4TET C76 144 1.282 3.961 0.051 - 4TET C77 145 1.407 3.742 -0.109 - 4TET C78 146 1.455 3.649 -0.203 - 4TET C79 147 1.443 3.839 -0.528 - 4TET C80 148 1.326 3.880 -0.583 - 4TET C81 149 1.302 3.888 -0.724 - 4TET C82 150 1.418 3.865 -0.805 - 4TET C83 151 1.537 3.816 -0.752 - 4TET C84 152 1.551 3.805 -0.607 - 4TET C85 153 1.650 3.784 -0.847 - 4TET N4 154 1.660 3.641 -0.848 - 4TET C86 155 1.783 3.839 -0.805 - 4TET C87 156 1.462 3.524 -0.549 - 4TET C88 157 1.509 3.408 -0.615 - 4TET H58 158 1.759 3.311 -0.412 - 4TET H59 159 1.682 3.499 -0.287 - 4TET H60 160 1.362 3.997 -0.331 - 4TET H61 161 1.196 3.892 0.055 - 4TET H62 162 1.250 4.058 0.087 - 4TET H63 163 1.360 3.931 0.120 - 4TET H64 164 1.386 3.725 -0.004 - 4TET H65 165 1.473 3.555 -0.154 - 4TET H66 166 1.238 3.899 -0.522 - 4TET H67 167 1.201 3.900 -0.761 - 4TET H68 168 1.391 3.862 -0.909 - 4TET H69 169 1.636 3.761 -0.554 - 4TET H70 170 1.622 3.821 -0.947 - 4TET H71 171 1.670 3.593 -0.759 - 4TET H72 172 1.788 3.947 -0.820 - 4TET H73 173 1.863 3.804 -0.870 - 4TET H74 174 1.810 3.824 -0.700 - 4TET H75 175 1.383 3.582 -0.598 - 4TET H76 176 1.462 3.376 -0.708 - 5CAP C89 177 2.304 2.834 0.979 - 5CAP O9 178 2.170 2.781 0.975 - 5CAP H77 179 2.349 2.807 1.075 - 5CAP H78 180 2.299 2.943 0.962 - 5CAP H79 181 2.357 2.793 0.893 - 6CAP C90 182 1.460 3.627 -1.275 - 6CAP C91 183 1.514 3.535 -1.167 - 6CAP C92 184 1.640 3.464 -1.231 - 6CAP C93 185 1.399 3.434 -1.135 - 6CAP O10 186 1.556 3.619 -1.059 - 6CAP C94 187 1.618 3.562 -0.944 - 6CAP O11 188 1.630 3.446 -0.918 - 6CAP H80 189 1.450 3.584 -1.375 - 6CAP H81 190 1.530 3.709 -1.290 - 6CAP H82 191 1.363 3.674 -1.249 - 6CAP H83 192 1.691 3.397 -1.161 - 6CAP H84 193 1.722 3.528 -1.263 - 6CAP H85 194 1.612 3.410 -1.322 - 6CAP H86 195 1.316 3.492 -1.093 - 6CAP H87 196 1.362 3.384 -1.224 - 6CAP H88 197 1.421 3.358 -1.061 - 4.31831 4.31831 4.31831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 157800.0 - 197 - 1TET C1 1 2.013 3.083 1.005 - 1TET O1 2 2.036 3.172 1.092 - 1TET C2 3 1.878 3.019 0.995 - 1TET C3 4 1.851 2.911 0.909 - 1TET C4 5 1.725 2.864 0.885 - 1TET C5 6 1.612 2.915 0.951 - 1TET C6 7 1.474 2.857 0.930 - 1TET C7 8 1.448 2.716 0.929 - 1TET C8 9 1.320 2.674 0.899 - 1TET C9 10 1.214 2.763 0.881 - 1TET O2 11 1.089 2.713 0.864 - 1TET C10 12 0.972 2.805 0.827 - 1TET C11 13 1.244 2.900 0.873 - 1TET C12 14 1.372 2.952 0.898 - 1TET C13 15 1.553 2.616 0.964 - 1TET C14 16 1.637 2.637 1.070 - 1TET C15 17 1.736 2.540 1.101 - 1TET C16 18 1.748 2.424 1.026 - 1TET C17 19 1.665 2.402 0.919 - 1TET C18 20 1.574 2.504 0.885 - 1TET C19 21 1.686 2.282 0.827 - 1TET N1 22 1.732 2.333 0.696 - 1TET C20 23 1.551 2.203 0.812 - 1TET C21 24 1.635 3.024 1.034 - 1TET C22 25 1.763 3.078 1.054 - 1TET H1 26 1.926 2.861 0.850 - 1TET H2 27 1.703 2.783 0.816 - 1TET H3 28 1.299 2.568 0.906 - 1TET H4 29 0.881 2.746 0.813 - 1TET H5 30 0.997 2.858 0.734 - 1TET H6 31 0.947 2.874 0.909 - 1TET H7 32 1.173 2.977 0.848 - 1TET H8 33 1.388 3.059 0.889 - 1TET H9 34 1.627 2.723 1.137 - 1TET H10 35 1.803 2.555 1.185 - 1TET H11 36 1.836 2.367 1.053 - 1TET H12 37 1.508 2.480 0.803 - 1TET H13 38 1.754 2.210 0.873 - 1TET H14 39 1.723 2.432 0.679 - 1TET H15 40 1.566 2.126 0.736 - 1TET H16 41 1.467 2.266 0.782 - 1TET H17 42 1.524 2.158 0.909 - 1TET H18 43 1.553 3.075 1.083 - 1TET H19 44 1.787 3.163 1.117 - 2TET C23 45 1.777 2.256 0.592 - 2TET O3 46 1.815 2.141 0.617 - 2TET C24 47 1.790 2.310 0.456 - 2TET C25 48 1.852 2.235 0.352 - 2TET C26 49 1.865 2.298 0.230 - 2TET C27 50 1.797 2.419 0.196 - 2TET C28 51 1.818 2.480 0.062 - 2TET C29 52 1.713 2.543 -0.008 - 2TET C30 53 1.741 2.596 -0.131 - 2TET C31 54 1.871 2.598 -0.186 - 2TET O4 55 1.886 2.661 -0.305 - 2TET C32 56 2.008 2.650 -0.382 - 2TET C33 57 1.972 2.533 -0.119 - 2TET C34 58 1.951 2.481 0.009 - 2TET C35 59 1.572 2.551 0.036 - 2TET C36 60 1.494 2.446 0.094 - 2TET C37 61 1.354 2.460 0.122 - 2TET C38 62 1.299 2.583 0.086 - 2TET C39 63 1.375 2.691 0.043 - 2TET C40 64 1.508 2.673 0.017 - 2TET C41 65 1.297 2.815 0.001 - 2TET N2 66 1.284 2.825 -0.136 - 2TET C42 67 1.372 2.946 0.048 - 2TET C43 68 1.741 2.487 0.297 - 2TET C44 69 1.735 2.435 0.428 - 2TET H20 70 1.910 2.145 0.364 - 2TET H21 71 1.919 2.249 0.151 - 2TET H22 72 1.667 2.641 -0.196 - 2TET H23 73 2.029 2.544 -0.402 - 2TET H24 74 2.095 2.695 -0.334 - 2TET H25 75 1.991 2.691 -0.483 - 2TET H26 76 2.074 2.530 -0.156 - 2TET H27 77 2.037 2.438 0.058 - 2TET H28 78 1.533 2.348 0.118 - 2TET H29 79 1.284 2.387 0.162 - 2TET H30 80 1.194 2.596 0.110 - 2TET H31 81 1.565 2.754 -0.028 - 2TET H32 82 1.197 2.816 0.044 - 2TET H33 83 1.335 2.897 -0.186 - 2TET H34 84 1.469 2.958 0.000 - 2TET H35 85 1.380 2.937 0.157 - 2TET H36 86 1.311 3.031 0.021 - 2TET H37 87 1.704 2.586 0.276 - 2TET H38 88 1.691 2.499 0.504 - 3TET C45 89 1.193 2.754 -0.211 - 3TET O5 90 1.125 2.668 -0.161 - 3TET C46 91 1.189 2.788 -0.360 - 3TET C47 92 1.230 2.917 -0.409 - 3TET C48 93 1.234 2.946 -0.544 - 3TET C49 94 1.191 2.853 -0.638 - 3TET C50 95 1.189 2.874 -0.782 - 3TET C51 96 1.308 2.924 -0.850 - 3TET C52 97 1.290 2.967 -0.984 - 3TET C53 98 1.164 2.958 -1.047 - 3TET O6 99 1.161 3.003 -1.179 - 3TET C54 100 1.036 3.013 -1.243 - 3TET C55 101 1.058 2.901 -0.979 - 3TET C56 102 1.066 2.863 -0.845 - 3TET C57 103 1.443 2.934 -0.784 - 3TET C58 104 1.496 2.829 -0.701 - 3TET C59 105 1.620 2.842 -0.642 - 3TET C60 106 1.695 2.956 -0.658 - 3TET C61 107 1.653 3.063 -0.742 - 3TET C62 108 1.528 3.048 -0.804 - 3TET C63 109 1.736 3.187 -0.754 - 3TET N3 110 1.650 3.291 -0.697 - 3TET C64 111 1.763 3.209 -0.906 - 3TET C65 112 1.141 2.735 -0.585 - 3TET C66 113 1.142 2.701 -0.452 - 3TET H39 114 1.265 2.993 -0.340 - 3TET H40 115 1.266 3.048 -0.570 - 3TET H41 116 1.386 3.006 -1.020 - 3TET H42 117 1.004 2.914 -1.275 - 3TET H43 118 1.047 3.073 -1.336 - 3TET H44 119 0.959 3.061 -1.182 - 3TET H45 120 0.964 2.879 -1.029 - 3TET H46 121 0.971 2.837 -0.800 - 3TET H47 122 1.443 2.735 -0.692 - 3TET H48 123 1.657 2.758 -0.583 - 3TET H49 124 1.795 2.959 -0.614 - 3TET H50 125 1.496 3.131 -0.866 - 3TET H51 126 1.830 3.169 -0.701 - 3TET H52 127 1.586 3.339 -0.761 - 3TET H53 128 1.829 3.295 -0.916 - 3TET H54 129 1.673 3.229 -0.965 - 3TET H55 130 1.810 3.118 -0.944 - 3TET H56 131 1.090 2.669 -0.655 - 3TET H57 132 1.094 2.613 -0.410 - 4TET C67 133 1.653 3.332 -0.564 - 4TET O7 134 1.748 3.299 -0.506 - 4TET C68 135 1.542 3.406 -0.499 - 4TET C69 136 1.560 3.468 -0.372 - 4TET C70 137 1.445 3.531 -0.305 - 4TET C71 138 1.317 3.525 -0.365 - 4TET C72 139 1.202 3.587 -0.297 - 4TET C73 140 1.104 3.665 -0.362 - 4TET C74 141 1.000 3.720 -0.289 - 4TET C75 142 0.976 3.687 -0.155 - 4TET O8 143 0.873 3.736 -0.085 - 4TET C76 144 0.746 3.735 -0.149 - 4TET C77 145 1.075 3.617 -0.091 - 4TET C78 146 1.183 3.567 -0.159 - 4TET C79 147 1.115 3.714 -0.506 - 4TET C80 148 1.003 3.718 -0.589 - 4TET C81 149 1.008 3.763 -0.720 - 4TET C82 150 1.132 3.791 -0.776 - 4TET C83 151 1.246 3.787 -0.697 - 4TET C84 152 1.234 3.746 -0.564 - 4TET C85 153 1.386 3.825 -0.749 - 4TET N4 154 1.464 3.705 -0.752 - 4TET C86 155 1.462 3.935 -0.677 - 4TET C87 156 1.305 3.464 -0.488 - 4TET C88 157 1.417 3.400 -0.551 - 4TET H58 158 1.659 3.460 -0.327 - 4TET H59 159 1.455 3.585 -0.212 - 4TET H60 160 0.927 3.787 -0.332 - 4TET H61 161 0.677 3.771 -0.072 - 4TET H62 162 0.706 3.636 -0.174 - 4TET H63 163 0.740 3.795 -0.240 - 4TET H64 164 1.060 3.597 0.014 - 4TET H65 165 1.249 3.502 -0.103 - 4TET H66 166 0.908 3.689 -0.546 - 4TET H67 167 0.912 3.769 -0.771 - 4TET H68 168 1.128 3.831 -0.877 - 4TET H69 169 1.320 3.741 -0.497 - 4TET H70 170 1.373 3.867 -0.850 - 4TET H71 171 1.471 3.662 -0.661 - 4TET H72 172 1.467 3.915 -0.570 - 4TET H73 173 1.407 4.030 -0.681 - 4TET H74 174 1.557 3.951 -0.729 - 4TET H75 175 1.207 3.469 -0.536 - 4TET H76 176 1.409 3.358 -0.651 - 5CAP C89 177 2.230 3.110 0.899 - 5CAP O9 178 2.114 3.025 0.920 - 5CAP H77 179 2.298 3.070 0.823 - 5CAP H78 180 2.278 3.131 0.994 - 5CAP H79 181 2.191 3.206 0.862 - 6CAP C90 182 1.415 3.499 -1.125 - 6CAP C91 183 1.520 3.615 -1.105 - 6CAP C92 184 1.511 3.714 -1.217 - 6CAP C93 185 1.660 3.555 -1.101 - 6CAP O10 186 1.489 3.681 -0.983 - 6CAP C94 187 1.488 3.622 -0.859 - 6CAP O11 188 1.527 3.513 -0.831 - 6CAP H80 189 1.314 3.540 -1.113 - 6CAP H81 190 1.423 3.421 -1.049 - 6CAP H82 191 1.429 3.455 -1.225 - 6CAP H83 192 1.594 3.785 -1.221 - 6CAP H84 193 1.418 3.770 -1.207 - 6CAP H85 194 1.516 3.658 -1.310 - 6CAP H86 195 1.708 3.546 -1.199 - 6CAP H87 196 1.727 3.619 -1.042 - 6CAP H88 197 1.663 3.460 -1.046 - 4.33797 4.33797 4.33797 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158200.0 - 197 - 1TET C1 1 1.849 3.084 1.040 - 1TET O1 2 1.859 3.158 1.134 - 1TET C2 3 1.712 3.071 0.978 - 1TET C3 4 1.697 2.977 0.875 - 1TET C4 5 1.567 2.955 0.823 - 1TET C5 6 1.455 3.027 0.872 - 1TET C6 7 1.332 3.016 0.804 - 1TET C7 8 1.272 2.894 0.761 - 1TET C8 9 1.159 2.899 0.681 - 1TET C9 10 1.096 3.020 0.653 - 1TET O2 11 0.982 3.007 0.576 - 1TET C10 12 0.924 3.130 0.532 - 1TET C11 13 1.148 3.139 0.702 - 1TET C12 14 1.262 3.135 0.774 - 1TET C13 15 1.330 2.759 0.789 - 1TET C14 16 1.370 2.717 0.919 - 1TET C15 17 1.420 2.582 0.937 - 1TET C16 18 1.427 2.490 0.827 - 1TET C17 19 1.395 2.538 0.700 - 1TET C18 20 1.338 2.666 0.689 - 1TET C19 21 1.400 2.443 0.577 - 1TET N1 22 1.495 2.488 0.472 - 1TET C20 23 1.264 2.412 0.517 - 1TET C21 24 1.472 3.119 0.978 - 1TET C22 25 1.604 3.136 1.030 - 1TET H1 26 1.779 2.919 0.835 - 1TET H2 27 1.555 2.878 0.748 - 1TET H3 28 1.113 2.807 0.648 - 1TET H4 29 0.898 3.190 0.619 - 1TET H5 30 0.833 3.108 0.477 - 1TET H6 31 0.990 3.184 0.463 - 1TET H7 32 1.097 3.235 0.690 - 1TET H8 33 1.291 3.233 0.810 - 1TET H9 34 1.379 2.782 1.006 - 1TET H10 35 1.452 2.552 1.035 - 1TET H11 36 1.452 2.385 0.844 - 1TET H12 37 1.312 2.697 0.588 - 1TET H13 38 1.444 2.351 0.618 - 1TET H14 39 1.486 2.582 0.434 - 1TET H15 40 1.267 2.341 0.434 - 1TET H16 41 1.204 2.499 0.484 - 1TET H17 42 1.207 2.372 0.601 - 1TET H18 43 1.394 3.186 1.014 - 1TET H19 44 1.612 3.200 1.118 - 2TET C23 45 1.598 2.418 0.419 - 2TET O3 46 1.617 2.302 0.461 - 2TET C24 47 1.690 2.472 0.315 - 2TET C25 48 1.787 2.389 0.256 - 2TET C26 49 1.875 2.438 0.161 - 2TET C27 50 1.868 2.574 0.122 - 2TET C28 51 1.956 2.624 0.014 - 2TET C29 52 1.973 2.559 -0.108 - 2TET C30 53 2.059 2.613 -0.200 - 2TET C31 54 2.132 2.726 -0.175 - 2TET O4 55 2.212 2.761 -0.279 - 2TET C32 56 2.317 2.855 -0.241 - 2TET C33 57 2.116 2.788 -0.056 - 2TET C34 58 2.030 2.740 0.039 - 2TET C35 59 1.896 2.440 -0.146 - 2TET C36 60 1.961 2.313 -0.177 - 2TET C37 61 1.885 2.198 -0.186 - 2TET C38 62 1.743 2.211 -0.191 - 2TET C39 63 1.679 2.335 -0.172 - 2TET C40 64 1.760 2.446 -0.154 - 2TET C41 65 1.526 2.351 -0.162 - 2TET N2 66 1.491 2.448 -0.268 - 2TET C42 67 1.484 2.405 -0.023 - 2TET C43 68 1.766 2.656 0.174 - 2TET C44 69 1.682 2.609 0.271 - 2TET H20 70 1.798 2.294 0.307 - 2TET H21 71 1.956 2.379 0.119 - 2TET H22 72 2.070 2.567 -0.298 - 2TET H23 73 2.273 2.952 -0.218 - 2TET H24 74 2.383 2.867 -0.327 - 2TET H25 75 2.377 2.827 -0.154 - 2TET H26 76 2.178 2.875 -0.032 - 2TET H27 77 2.017 2.794 0.132 - 2TET H28 78 2.069 2.311 -0.169 - 2TET H29 79 1.932 2.100 -0.193 - 2TET H30 80 1.682 2.121 -0.195 - 2TET H31 81 1.720 2.547 -0.143 - 2TET H32 82 1.488 2.249 -0.177 - 2TET H33 83 1.563 2.504 -0.313 - 2TET H34 84 1.376 2.402 -0.010 - 2TET H35 85 1.520 2.508 -0.017 - 2TET H36 86 1.532 2.346 0.055 - 2TET H37 87 1.753 2.757 0.137 - 2TET H38 88 1.616 2.685 0.314 - 3TET C45 89 1.371 2.440 -0.331 - 3TET O5 90 1.297 2.345 -0.306 - 3TET C46 91 1.332 2.532 -0.434 - 3TET C47 92 1.379 2.666 -0.431 - 3TET C48 93 1.339 2.757 -0.532 - 3TET C49 94 1.248 2.727 -0.633 - 3TET C50 95 1.197 2.822 -0.729 - 3TET C51 96 1.278 2.912 -0.801 - 3TET C52 97 1.212 3.004 -0.879 - 3TET C53 98 1.076 3.010 -0.895 - 3TET O6 99 1.023 3.106 -0.980 - 3TET C54 100 0.896 3.095 -1.046 - 3TET C55 101 0.999 2.927 -0.818 - 3TET C56 102 1.061 2.830 -0.743 - 3TET C57 103 1.426 2.905 -0.790 - 3TET C58 104 1.496 2.789 -0.801 - 3TET C59 105 1.633 2.791 -0.773 - 3TET C60 106 1.700 2.904 -0.737 - 3TET C61 107 1.639 3.028 -0.734 - 3TET C62 108 1.498 3.024 -0.759 - 3TET C63 109 1.712 3.160 -0.715 - 3TET N3 110 1.642 3.251 -0.621 - 3TET C64 111 1.731 3.222 -0.849 - 3TET C65 112 1.191 2.596 -0.626 - 3TET C66 113 1.232 2.500 -0.530 - 3TET H39 114 1.449 2.701 -0.356 - 3TET H40 115 1.377 2.857 -0.514 - 3TET H41 116 1.273 3.076 -0.935 - 3TET H42 117 0.897 3.002 -1.103 - 3TET H43 118 0.890 3.179 -1.116 - 3TET H44 119 0.817 3.100 -0.971 - 3TET H45 120 0.890 2.928 -0.826 - 3TET H46 121 0.992 2.769 -0.686 - 3TET H47 122 1.453 2.696 -0.837 - 3TET H48 123 1.672 2.690 -0.769 - 3TET H49 124 1.808 2.895 -0.725 - 3TET H50 125 1.454 3.123 -0.748 - 3TET H51 126 1.809 3.136 -0.670 - 3TET H52 127 1.550 3.276 -0.654 - 3TET H53 128 1.797 3.309 -0.841 - 3TET H54 129 1.630 3.246 -0.882 - 3TET H55 130 1.774 3.151 -0.921 - 3TET H56 131 1.110 2.566 -0.692 - 3TET H57 132 1.181 2.405 -0.520 - 4TET C67 133 1.689 3.307 -0.505 - 4TET O7 134 1.804 3.279 -0.480 - 4TET C68 135 1.605 3.393 -0.415 - 4TET C69 136 1.673 3.462 -0.311 - 4TET C70 137 1.604 3.545 -0.222 - 4TET C71 138 1.464 3.554 -0.230 - 4TET C72 139 1.388 3.645 -0.141 - 4TET C73 140 1.276 3.725 -0.184 - 4TET C74 141 1.202 3.791 -0.084 - 4TET C75 142 1.243 3.803 0.050 - 4TET O8 143 1.174 3.871 0.149 - 4TET C76 144 1.066 3.961 0.111 - 4TET C77 145 1.365 3.745 0.085 - 4TET C78 146 1.429 3.659 -0.008 - 4TET C79 147 1.236 3.737 -0.327 - 4TET C80 148 1.106 3.716 -0.359 - 4TET C81 149 1.064 3.706 -0.497 - 4TET C82 150 1.157 3.726 -0.597 - 4TET C83 151 1.288 3.761 -0.568 - 4TET C84 152 1.326 3.762 -0.434 - 4TET C85 153 1.384 3.774 -0.683 - 4TET N4 154 1.457 3.648 -0.699 - 4TET C86 155 1.489 3.882 -0.661 - 4TET C87 156 1.400 3.482 -0.330 - 4TET C88 157 1.463 3.401 -0.424 - 4TET H58 158 1.781 3.462 -0.311 - 4TET H59 159 1.661 3.598 -0.146 - 4TET H60 160 1.114 3.843 -0.121 - 4TET H61 161 1.028 4.018 0.195 - 4TET H62 162 0.987 3.898 0.069 - 4TET H63 163 1.097 4.033 0.035 - 4TET H64 164 1.416 3.755 0.180 - 4TET H65 165 1.517 3.603 0.021 - 4TET H66 166 1.033 3.684 -0.285 - 4TET H67 167 0.961 3.680 -0.523 - 4TET H68 168 1.126 3.718 -0.701 - 4TET H69 169 1.428 3.780 -0.404 - 4TET H70 170 1.327 3.809 -0.770 - 4TET H71 171 1.520 3.616 -0.627 - 4TET H72 172 1.449 3.980 -0.637 - 4TET H73 173 1.556 3.889 -0.746 - 4TET H74 174 1.549 3.842 -0.578 - 4TET H75 175 1.291 3.490 -0.330 - 4TET H76 176 1.408 3.356 -0.505 - 5CAP C89 177 2.082 3.017 1.051 - 5CAP O9 178 1.956 3.022 0.976 - 5CAP H77 179 2.155 2.971 0.983 - 5CAP H78 180 2.079 2.957 1.143 - 5CAP H79 181 2.120 3.114 1.084 - 6CAP C90 182 1.182 3.332 -0.800 - 6CAP C91 183 1.225 3.438 -0.903 - 6CAP C92 184 1.098 3.492 -0.968 - 6CAP C93 185 1.305 3.371 -1.014 - 6CAP O10 186 1.287 3.557 -0.838 - 6CAP C94 187 1.399 3.543 -0.767 - 6CAP O11 188 1.466 3.442 -0.756 - 6CAP H80 189 1.159 3.379 -0.705 - 6CAP H81 190 1.265 3.265 -0.774 - 6CAP H82 191 1.093 3.278 -0.831 - 6CAP H83 192 1.045 3.410 -1.017 - 6CAP H84 193 1.127 3.567 -1.042 - 6CAP H85 194 1.029 3.537 -0.897 - 6CAP H86 195 1.409 3.355 -0.982 - 6CAP H87 196 1.264 3.272 -1.035 - 6CAP H88 197 1.299 3.430 -1.106 - 4.31424 4.31424 4.31424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 159400.0 - 197 - 1TET C1 1 1.655 3.531 0.382 - 1TET O1 2 1.618 3.647 0.386 - 1TET C2 3 1.552 3.426 0.388 - 1TET C3 4 1.585 3.292 0.352 - 1TET C4 5 1.491 3.189 0.360 - 1TET C5 6 1.364 3.209 0.411 - 1TET C6 7 1.261 3.101 0.436 - 1TET C7 8 1.296 2.986 0.508 - 1TET C8 9 1.200 2.885 0.514 - 1TET C9 10 1.076 2.897 0.453 - 1TET O2 11 0.989 2.791 0.467 - 1TET C10 12 0.884 2.816 0.560 - 1TET C11 13 1.042 3.009 0.378 - 1TET C12 14 1.132 3.108 0.373 - 1TET C13 15 1.423 2.973 0.582 - 1TET C14 16 1.469 3.074 0.670 - 1TET C15 17 1.585 3.045 0.741 - 1TET C16 18 1.656 2.930 0.726 - 1TET C17 19 1.607 2.823 0.652 - 1TET C18 20 1.493 2.855 0.575 - 1TET C19 21 1.684 2.692 0.645 - 1TET N1 22 1.744 2.674 0.513 - 1TET C20 23 1.597 2.575 0.669 - 1TET C21 24 1.333 3.339 0.451 - 1TET C22 25 1.420 3.445 0.436 - 1TET H1 26 1.684 3.269 0.313 - 1TET H2 27 1.524 3.088 0.338 - 1TET H3 28 1.228 2.799 0.573 - 1TET H4 29 0.914 2.797 0.664 - 1TET H5 30 0.804 2.743 0.536 - 1TET H6 31 0.842 2.915 0.550 - 1TET H7 32 0.946 3.016 0.330 - 1TET H8 33 1.104 3.194 0.313 - 1TET H9 34 1.416 3.168 0.679 - 1TET H10 35 1.622 3.127 0.803 - 1TET H11 36 1.734 2.911 0.799 - 1TET H12 37 1.458 2.772 0.516 - 1TET H13 38 1.758 2.700 0.725 - 1TET H14 39 1.700 2.732 0.442 - 1TET H15 40 1.559 2.586 0.771 - 1TET H16 41 1.653 2.480 0.666 - 1TET H17 42 1.514 2.571 0.597 - 1TET H18 43 1.239 3.366 0.498 - 1TET H19 44 1.395 3.548 0.461 - 2TET C23 45 1.849 2.592 0.482 - 2TET O3 46 1.907 2.529 0.567 - 2TET C24 47 1.899 2.589 0.343 - 2TET C25 48 1.970 2.479 0.292 - 2TET C26 49 2.008 2.482 0.158 - 2TET C27 50 1.987 2.592 0.071 - 2TET C28 51 2.041 2.585 -0.062 - 2TET C29 52 2.011 2.479 -0.151 - 2TET C30 53 2.082 2.477 -0.267 - 2TET C31 54 2.175 2.574 -0.306 - 2TET O4 55 2.230 2.566 -0.431 - 2TET C32 56 2.306 2.673 -0.474 - 2TET C33 57 2.198 2.680 -0.220 - 2TET C34 58 2.129 2.687 -0.102 - 2TET C35 59 1.912 2.371 -0.134 - 2TET C36 60 1.936 2.241 -0.168 - 2TET C37 61 1.838 2.141 -0.168 - 2TET C38 62 1.708 2.171 -0.126 - 2TET C39 63 1.682 2.300 -0.079 - 2TET C40 64 1.784 2.401 -0.084 - 2TET C41 65 1.544 2.339 -0.026 - 2TET N2 66 1.485 2.433 -0.118 - 2TET C42 67 1.557 2.400 0.113 - 2TET C43 68 1.918 2.703 0.126 - 2TET C44 69 1.883 2.698 0.262 - 2TET H20 70 1.984 2.394 0.358 - 2TET H21 71 2.054 2.390 0.123 - 2TET H22 72 2.058 2.396 -0.336 - 2TET H23 73 2.253 2.768 -0.482 - 2TET H24 74 2.347 2.652 -0.574 - 2TET H25 75 2.392 2.685 -0.409 - 2TET H26 76 2.265 2.761 -0.246 - 2TET H27 77 2.149 2.771 -0.038 - 2TET H28 78 2.037 2.208 -0.192 - 2TET H29 79 1.854 2.039 -0.205 - 2TET H30 80 1.634 2.091 -0.127 - 2TET H31 81 1.758 2.500 -0.047 - 2TET H32 82 1.478 2.251 -0.016 - 2TET H33 83 1.541 2.514 -0.145 - 2TET H34 84 1.459 2.419 0.158 - 2TET H35 85 1.608 2.496 0.108 - 2TET H36 86 1.613 2.328 0.172 - 2TET H37 87 1.888 2.787 0.064 - 2TET H38 88 1.848 2.793 0.301 - 3TET C45 89 1.365 2.414 -0.185 - 3TET O5 90 1.297 2.310 -0.167 - 3TET C46 91 1.313 2.499 -0.287 - 3TET C47 92 1.356 2.631 -0.287 - 3TET C48 93 1.320 2.723 -0.385 - 3TET C49 94 1.241 2.681 -0.490 - 3TET C50 95 1.200 2.772 -0.600 - 3TET C51 96 1.290 2.855 -0.675 - 3TET C52 97 1.243 2.934 -0.780 - 3TET C53 98 1.110 2.942 -0.807 - 3TET O6 99 1.084 3.031 -0.907 - 3TET C54 100 0.949 3.053 -0.938 - 3TET C55 101 1.017 2.857 -0.741 - 3TET C56 102 1.068 2.779 -0.639 - 3TET C57 103 1.437 2.857 -0.652 - 3TET C58 104 1.514 2.736 -0.653 - 3TET C59 105 1.650 2.745 -0.623 - 3TET C60 106 1.708 2.863 -0.579 - 3TET C61 107 1.629 2.979 -0.566 - 3TET C62 108 1.495 2.979 -0.605 - 3TET C63 109 1.696 3.116 -0.540 - 3TET N3 110 1.610 3.195 -0.451 - 3TET C64 111 1.729 3.193 -0.668 - 3TET C65 112 1.195 2.547 -0.492 - 3TET C66 113 1.234 2.456 -0.395 - 3TET H39 114 1.415 2.676 -0.207 - 3TET H40 115 1.349 2.827 -0.380 - 3TET H41 116 1.318 2.988 -0.839 - 3TET H42 117 0.908 2.967 -0.992 - 3TET H43 118 0.939 3.142 -1.000 - 3TET H44 119 0.883 3.063 -0.851 - 3TET H45 120 0.912 2.852 -0.767 - 3TET H46 121 0.997 2.715 -0.587 - 3TET H47 122 1.479 2.640 -0.686 - 3TET H48 123 1.712 2.657 -0.635 - 3TET H49 124 1.815 2.858 -0.562 - 3TET H50 125 1.436 3.069 -0.607 - 3TET H51 126 1.792 3.100 -0.492 - 3TET H52 127 1.552 3.264 -0.499 - 3TET H53 128 1.635 3.207 -0.722 - 3TET H54 129 1.800 3.133 -0.725 - 3TET H55 130 1.773 3.289 -0.641 - 3TET H56 131 1.141 2.504 -0.574 - 3TET H57 132 1.209 2.351 -0.410 - 4TET C67 133 1.623 3.211 -0.313 - 4TET O7 134 1.708 3.157 -0.245 - 4TET C68 135 1.520 3.290 -0.240 - 4TET C69 136 1.549 3.350 -0.122 - 4TET C70 137 1.452 3.415 -0.046 - 4TET C71 138 1.320 3.422 -0.087 - 4TET C72 139 1.213 3.492 -0.008 - 4TET C73 140 1.118 3.581 -0.058 - 4TET C74 141 1.034 3.650 0.024 - 4TET C75 142 1.025 3.624 0.156 - 4TET O8 143 0.925 3.693 0.231 - 4TET C76 144 0.849 3.610 0.319 - 4TET C77 145 1.114 3.529 0.209 - 4TET C78 146 1.207 3.459 0.130 - 4TET C79 147 1.113 3.614 -0.199 - 4TET C80 148 0.991 3.588 -0.264 - 4TET C81 149 0.979 3.606 -0.399 - 4TET C82 150 1.091 3.646 -0.473 - 4TET C83 151 1.214 3.664 -0.413 - 4TET C84 152 1.223 3.649 -0.272 - 4TET C85 153 1.337 3.693 -0.493 - 4TET N4 154 1.407 3.565 -0.519 - 4TET C86 155 1.436 3.794 -0.424 - 4TET C87 156 1.286 3.355 -0.209 - 4TET C88 157 1.380 3.297 -0.282 - 4TET H58 158 1.652 3.344 -0.089 - 4TET H59 159 1.484 3.460 0.048 - 4TET H60 160 0.962 3.722 -0.015 - 4TET H61 161 0.812 3.515 0.281 - 4TET H62 162 0.763 3.663 0.363 - 4TET H63 163 0.918 3.587 0.401 - 4TET H64 164 1.112 3.494 0.312 - 4TET H65 165 1.272 3.384 0.173 - 4TET H66 166 0.906 3.556 -0.205 - 4TET H67 167 0.890 3.585 -0.457 - 4TET H68 168 1.097 3.645 -0.581 - 4TET H69 169 1.320 3.665 -0.226 - 4TET H70 170 1.305 3.741 -0.587 - 4TET H71 171 1.429 3.509 -0.437 - 4TET H72 172 1.387 3.884 -0.385 - 4TET H73 173 1.508 3.834 -0.496 - 4TET H74 174 1.494 3.753 -0.340 - 4TET H75 175 1.184 3.353 -0.245 - 4TET H76 176 1.355 3.244 -0.374 - 5CAP C89 177 1.883 3.589 0.379 - 5CAP O9 178 1.781 3.486 0.353 - 5CAP H77 179 1.977 3.535 0.396 - 5CAP H78 180 1.860 3.651 0.466 - 5CAP H79 181 1.902 3.655 0.294 - 6CAP C90 182 1.259 3.305 -0.849 - 6CAP C91 183 1.320 3.450 -0.847 - 6CAP C92 184 1.253 3.545 -0.953 - 6CAP C93 185 1.471 3.439 -0.897 - 6CAP O10 186 1.306 3.516 -0.721 - 6CAP C94 187 1.377 3.480 -0.618 - 6CAP O11 188 1.435 3.371 -0.606 - 6CAP H80 189 1.312 3.236 -0.782 - 6CAP H81 190 1.268 3.266 -0.951 - 6CAP H82 191 1.152 3.305 -0.828 - 6CAP H83 192 1.148 3.553 -0.924 - 6CAP H84 193 1.256 3.500 -1.052 - 6CAP H85 194 1.296 3.645 -0.952 - 6CAP H86 195 1.484 3.421 -1.004 - 6CAP H87 196 1.524 3.530 -0.866 - 6CAP H88 197 1.521 3.357 -0.844 - 4.31070 4.31070 4.31070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 159800.0 - 197 - 1TET C1 1 1.237 3.192 -0.420 - 1TET O1 2 1.332 3.120 -0.444 - 1TET C2 3 1.179 3.189 -0.285 - 1TET C3 4 1.050 3.236 -0.252 - 1TET C4 5 0.994 3.227 -0.125 - 1TET C5 6 1.075 3.175 -0.019 - 1TET C6 7 1.023 3.171 0.118 - 1TET C7 8 0.991 3.046 0.183 - 1TET C8 9 0.950 3.046 0.312 - 1TET C9 10 0.951 3.161 0.392 - 1TET O2 11 0.924 3.147 0.523 - 1TET C10 12 0.959 3.254 0.604 - 1TET C11 13 0.980 3.284 0.328 - 1TET C12 14 1.012 3.293 0.191 - 1TET C13 15 1.005 2.916 0.109 - 1TET C14 16 0.940 2.893 -0.014 - 1TET C15 17 0.948 2.770 -0.083 - 1TET C16 18 1.032 2.676 -0.029 - 1TET C17 19 1.091 2.687 0.096 - 1TET C18 20 1.084 2.811 0.164 - 1TET C19 21 1.177 2.579 0.163 - 1TET N1 22 1.316 2.596 0.123 - 1TET C20 23 1.134 2.429 0.129 - 1TET C21 24 1.197 3.118 -0.047 - 1TET C22 25 1.247 3.134 -0.177 - 1TET H1 26 0.993 3.298 -0.319 - 1TET H2 27 0.890 3.250 -0.109 - 1TET H3 28 0.936 2.951 0.363 - 1TET H4 29 0.895 3.342 0.593 - 1TET H5 30 1.061 3.285 0.582 - 1TET H6 31 0.954 3.219 0.708 - 1TET H7 32 0.977 3.377 0.384 - 1TET H8 33 1.021 3.389 0.141 - 1TET H9 34 0.877 2.973 -0.055 - 1TET H10 35 0.921 2.748 -0.185 - 1TET H11 36 1.048 2.581 -0.081 - 1TET H12 37 1.129 2.821 0.263 - 1TET H13 38 1.166 2.585 0.272 - 1TET H14 39 1.333 2.613 0.024 - 1TET H15 40 1.203 2.350 0.159 - 1TET H16 41 1.132 2.412 0.021 - 1TET H17 42 1.035 2.411 0.170 - 1TET H18 43 1.253 3.073 0.034 - 1TET H19 44 1.348 3.098 -0.195 - 2TET C23 45 1.426 2.571 0.204 - 2TET O3 46 1.401 2.561 0.327 - 2TET C24 47 1.563 2.559 0.152 - 2TET C25 48 1.589 2.527 0.018 - 2TET C26 49 1.722 2.502 -0.020 - 2TET C27 50 1.832 2.507 0.068 - 2TET C28 51 1.965 2.463 0.031 - 2TET C29 52 2.081 2.528 0.065 - 2TET C30 53 2.208 2.473 0.023 - 2TET C31 54 2.214 2.357 -0.053 - 2TET O4 55 2.328 2.304 -0.107 - 2TET C32 56 2.457 2.368 -0.066 - 2TET C33 57 2.098 2.286 -0.085 - 2TET C34 58 1.977 2.341 -0.046 - 2TET C35 59 2.092 2.658 0.139 - 2TET C36 60 2.191 2.685 0.234 - 2TET C37 61 2.207 2.812 0.284 - 2TET C38 62 2.137 2.921 0.234 - 2TET C39 63 2.044 2.902 0.132 - 2TET C40 64 2.030 2.769 0.085 - 2TET C41 65 1.967 3.021 0.081 - 2TET N2 66 1.870 2.977 -0.018 - 2TET C42 67 2.065 3.115 0.015 - 2TET C43 68 1.801 2.550 0.197 - 2TET C44 69 1.670 2.571 0.241 - 2TET H20 70 1.512 2.517 -0.059 - 2TET H21 71 1.739 2.469 -0.122 - 2TET H22 72 2.295 2.528 0.055 - 2TET H23 73 2.458 2.477 -0.071 - 2TET H24 74 2.534 2.324 -0.130 - 2TET H25 75 2.484 2.354 0.040 - 2TET H26 76 2.104 2.193 -0.141 - 2TET H27 77 1.884 2.290 -0.071 - 2TET H28 78 2.262 2.612 0.271 - 2TET H29 79 2.283 2.834 0.358 - 2TET H30 80 2.149 3.021 0.272 - 2TET H31 81 1.965 2.743 0.002 - 2TET H32 82 1.910 3.071 0.160 - 2TET H33 83 1.912 2.950 -0.107 - 2TET H34 84 2.140 3.150 0.087 - 2TET H35 85 2.024 3.206 -0.028 - 2TET H36 86 2.120 3.055 -0.057 - 2TET H37 87 1.877 2.557 0.274 - 2TET H38 88 1.654 2.603 0.343 - 3TET C45 89 1.739 2.937 0.014 - 3TET O5 90 1.699 2.953 0.132 - 3TET C46 91 1.658 2.864 -0.073 - 3TET C47 92 1.719 2.788 -0.176 - 3TET C48 93 1.645 2.713 -0.265 - 3TET C49 94 1.504 2.710 -0.253 - 3TET C50 95 1.426 2.624 -0.348 - 3TET C51 96 1.460 2.612 -0.487 - 3TET C52 97 1.396 2.509 -0.560 - 3TET C53 98 1.293 2.430 -0.504 - 3TET O6 99 1.212 2.339 -0.576 - 3TET C54 100 1.227 2.351 -0.719 - 3TET C55 101 1.262 2.444 -0.366 - 3TET C56 102 1.331 2.539 -0.291 - 3TET C57 103 1.559 2.691 -0.561 - 3TET C58 104 1.677 2.635 -0.610 - 3TET C59 105 1.764 2.710 -0.683 - 3TET C60 106 1.731 2.843 -0.714 - 3TET C61 107 1.612 2.901 -0.678 - 3TET C62 108 1.529 2.823 -0.594 - 3TET C63 109 1.577 3.039 -0.727 - 3TET N3 110 1.567 3.122 -0.611 - 3TET C64 111 1.439 3.039 -0.793 - 3TET C65 112 1.442 2.787 -0.153 - 3TET C66 113 1.515 2.867 -0.057 - 3TET H39 114 1.826 2.788 -0.192 - 3TET H40 115 1.701 2.653 -0.335 - 3TET H41 116 1.426 2.498 -0.665 - 3TET H42 117 1.173 2.444 -0.741 - 3TET H43 118 1.169 2.269 -0.765 - 3TET H44 119 1.323 2.345 -0.769 - 3TET H45 120 1.191 2.377 -0.320 - 3TET H46 121 1.303 2.538 -0.187 - 3TET H47 122 1.700 2.530 -0.589 - 3TET H48 123 1.865 2.674 -0.704 - 3TET H49 124 1.810 2.901 -0.763 - 3TET H50 125 1.442 2.870 -0.550 - 3TET H51 126 1.652 3.070 -0.800 - 3TET H52 127 1.483 3.116 -0.553 - 3TET H53 128 1.422 3.139 -0.836 - 3TET H54 129 1.355 3.004 -0.733 - 3TET H55 130 1.439 2.979 -0.885 - 3TET H56 131 1.335 2.779 -0.144 - 3TET H57 132 1.467 2.923 0.022 - 4TET C67 133 1.665 3.211 -0.570 - 4TET O7 134 1.758 3.243 -0.639 - 4TET C68 135 1.664 3.259 -0.430 - 4TET C69 136 1.736 3.385 -0.392 - 4TET C70 137 1.748 3.426 -0.254 - 4TET C71 138 1.683 3.348 -0.157 - 4TET C72 139 1.682 3.391 -0.019 - 4TET C73 140 1.644 3.524 0.021 - 4TET C74 141 1.688 3.566 0.150 - 4TET C75 142 1.735 3.469 0.241 - 4TET O8 143 1.777 3.499 0.368 - 4TET C76 144 1.786 3.633 0.415 - 4TET C77 145 1.752 3.335 0.204 - 4TET C78 146 1.727 3.296 0.074 - 4TET C79 147 1.577 3.622 -0.064 - 4TET C80 148 1.607 3.757 -0.057 - 4TET C81 149 1.537 3.856 -0.136 - 4TET C82 150 1.428 3.813 -0.214 - 4TET C83 151 1.387 3.680 -0.210 - 4TET C84 152 1.461 3.585 -0.137 - 4TET C85 153 1.271 3.638 -0.295 - 4TET N4 154 1.172 3.569 -0.211 - 4TET C86 155 1.325 3.543 -0.408 - 4TET C87 156 1.626 3.227 -0.191 - 4TET C88 157 1.614 3.181 -0.325 - 4TET H58 158 1.780 3.442 -0.472 - 4TET H59 159 1.799 3.520 -0.235 - 4TET H60 160 1.679 3.669 0.180 - 4TET H61 161 1.834 3.631 0.513 - 4TET H62 162 1.690 3.686 0.419 - 4TET H63 163 1.847 3.690 0.344 - 4TET H64 164 1.791 3.265 0.278 - 4TET H65 165 1.759 3.200 0.037 - 4TET H66 166 1.693 3.792 -0.002 - 4TET H67 167 1.570 3.960 -0.138 - 4TET H68 168 1.381 3.888 -0.276 - 4TET H69 169 1.432 3.481 -0.150 - 4TET H70 170 1.231 3.727 -0.345 - 4TET H71 171 1.197 3.517 -0.128 - 4TET H72 172 1.399 3.592 -0.472 - 4TET H73 173 1.249 3.513 -0.479 - 4TET H74 174 1.371 3.452 -0.366 - 4TET H75 175 1.582 3.165 -0.113 - 4TET H76 176 1.568 3.087 -0.350 - 5CAP C89 177 1.211 3.255 -0.648 - 5CAP O9 178 1.168 3.269 -0.510 - 5CAP H77 179 1.187 3.152 -0.676 - 5CAP H78 180 1.316 3.275 -0.670 - 5CAP H79 181 1.154 3.321 -0.714 - 6CAP C90 182 0.777 3.557 0.036 - 6CAP C91 183 0.814 3.597 -0.107 - 6CAP C92 184 0.776 3.746 -0.131 - 6CAP C93 185 0.728 3.513 -0.206 - 6CAP O10 186 0.959 3.572 -0.115 - 6CAP C94 187 1.040 3.610 -0.217 - 6CAP O11 188 1.000 3.663 -0.318 - 6CAP H80 189 0.677 3.596 0.053 - 6CAP H81 190 0.840 3.607 0.110 - 6CAP H82 191 0.789 3.450 0.057 - 6CAP H83 192 0.671 3.761 -0.105 - 6CAP H84 193 0.785 3.775 -0.236 - 6CAP H85 194 0.844 3.811 -0.075 - 6CAP H86 195 0.765 3.510 -0.310 - 6CAP H87 196 0.738 3.410 -0.174 - 6CAP H88 197 0.622 3.542 -0.201 - 4.31857 4.31857 4.31857 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160000.0 - 197 - 1TET C1 1 1.540 2.616 0.334 - 1TET O1 2 1.640 2.577 0.389 - 1TET C2 3 1.483 2.744 0.387 - 1TET C3 4 1.555 2.816 0.475 - 1TET C4 5 1.498 2.929 0.535 - 1TET C5 6 1.365 2.972 0.501 - 1TET C6 7 1.306 3.097 0.556 - 1TET C7 8 1.234 3.197 0.484 - 1TET C8 9 1.170 3.299 0.556 - 1TET C9 10 1.186 3.315 0.691 - 1TET O2 11 1.121 3.418 0.755 - 1TET C10 12 1.157 3.457 0.889 - 1TET C11 13 1.260 3.217 0.760 - 1TET C12 14 1.313 3.108 0.694 - 1TET C13 15 1.213 3.196 0.335 - 1TET C14 16 1.083 3.186 0.282 - 1TET C15 17 1.059 3.183 0.146 - 1TET C16 18 1.172 3.206 0.064 - 1TET C17 19 1.307 3.219 0.111 - 1TET C18 20 1.327 3.206 0.253 - 1TET C19 21 1.419 3.243 0.004 - 1TET N1 22 1.508 3.132 0.017 - 1TET C20 23 1.495 3.376 0.015 - 1TET C21 24 1.301 2.894 0.408 - 1TET C22 25 1.352 2.782 0.349 - 1TET H1 26 1.657 2.793 0.503 - 1TET H2 27 1.555 2.985 0.609 - 1TET H3 28 1.105 3.370 0.505 - 1TET H4 29 1.134 3.375 0.958 - 1TET H5 30 1.111 3.552 0.917 - 1TET H6 31 1.263 3.481 0.892 - 1TET H7 32 1.265 3.216 0.868 - 1TET H8 33 1.352 3.024 0.749 - 1TET H9 34 0.993 3.182 0.343 - 1TET H10 35 0.962 3.167 0.103 - 1TET H11 36 1.149 3.212 -0.042 - 1TET H12 37 1.428 3.206 0.292 - 1TET H13 38 1.373 3.245 -0.095 - 1TET H14 39 1.479 3.067 0.089 - 1TET H15 40 1.426 3.460 0.016 - 1TET H16 41 1.570 3.390 -0.063 - 1TET H17 42 1.554 3.378 0.107 - 1TET H18 43 1.195 2.912 0.393 - 1TET H19 44 1.294 2.721 0.280 - 2TET C23 45 1.580 3.079 -0.092 - 2TET O3 46 1.613 3.147 -0.193 - 2TET C24 47 1.630 2.942 -0.090 - 2TET C25 48 1.651 2.873 -0.211 - 2TET C26 49 1.698 2.741 -0.209 - 2TET C27 50 1.733 2.683 -0.091 - 2TET C28 51 1.786 2.542 -0.087 - 2TET C29 52 1.885 2.496 -0.002 - 2TET C30 53 1.899 2.357 0.021 - 2TET C31 54 1.830 2.265 -0.051 - 2TET O4 55 1.873 2.134 -0.029 - 2TET C32 56 1.828 2.033 -0.118 - 2TET C33 57 1.726 2.311 -0.145 - 2TET C34 58 1.699 2.443 -0.155 - 2TET C35 59 1.980 2.581 0.066 - 2TET C36 60 1.995 2.576 0.205 - 2TET C37 61 2.087 2.656 0.270 - 2TET C38 62 2.175 2.740 0.194 - 2TET C39 63 2.166 2.743 0.060 - 2TET C40 64 2.061 2.670 -0.009 - 2TET C41 65 2.252 2.828 -0.028 - 2TET N2 66 2.175 2.940 -0.075 - 2TET C42 67 2.326 2.756 -0.143 - 2TET C43 68 1.724 2.759 0.029 - 2TET C44 69 1.675 2.887 0.029 - 2TET H20 70 1.625 2.928 -0.300 - 2TET H21 71 1.718 2.691 -0.304 - 2TET H22 72 1.969 2.332 0.099 - 2TET H23 73 1.859 1.934 -0.084 - 2TET H24 74 1.868 2.057 -0.217 - 2TET H25 75 1.718 2.034 -0.111 - 2TET H26 76 1.657 2.241 -0.192 - 2TET H27 77 1.613 2.476 -0.212 - 2TET H28 78 1.924 2.514 0.259 - 2TET H29 79 2.082 2.640 0.377 - 2TET H30 80 2.246 2.803 0.247 - 2TET H31 81 2.052 2.664 -0.117 - 2TET H32 82 2.335 2.866 0.035 - 2TET H33 83 2.074 2.932 -0.065 - 2TET H34 84 2.374 2.838 -0.194 - 2TET H35 85 2.257 2.695 -0.204 - 2TET H36 86 2.405 2.688 -0.109 - 2TET H37 87 1.754 2.705 0.118 - 2TET H38 88 1.664 2.940 0.123 - 3TET C45 89 2.220 3.064 -0.095 - 3TET O5 90 2.343 3.074 -0.101 - 3TET C46 91 2.128 3.180 -0.088 - 3TET C47 92 2.167 3.307 -0.131 - 3TET C48 93 2.074 3.411 -0.115 - 3TET C49 94 1.948 3.394 -0.056 - 3TET C50 95 1.862 3.503 -0.034 - 3TET C51 96 1.795 3.576 -0.134 - 3TET C52 97 1.712 3.681 -0.085 - 3TET C53 98 1.689 3.711 0.050 - 3TET O6 99 1.597 3.799 0.097 - 3TET C54 100 1.534 3.886 0.005 - 3TET C55 101 1.758 3.630 0.144 - 3TET C56 102 1.841 3.528 0.102 - 3TET C57 103 1.804 3.551 -0.279 - 3TET C58 104 1.825 3.650 -0.375 - 3TET C59 105 1.818 3.624 -0.511 - 3TET C60 106 1.802 3.491 -0.560 - 3TET C61 107 1.792 3.386 -0.463 - 3TET C62 108 1.789 3.416 -0.326 - 3TET C63 109 1.775 3.241 -0.512 - 3TET N3 110 1.640 3.195 -0.482 - 3TET C64 111 1.878 3.151 -0.451 - 3TET C65 112 1.911 3.266 -0.009 - 3TET C66 113 2.003 3.163 -0.029 - 3TET H39 114 2.263 3.321 -0.179 - 3TET H40 115 2.092 3.507 -0.162 - 3TET H41 116 1.664 3.741 -0.162 - 3TET H42 117 1.609 3.952 -0.042 - 3TET H43 118 1.469 3.960 0.054 - 3TET H44 119 1.475 3.831 -0.068 - 3TET H45 120 1.737 3.663 0.245 - 3TET H46 121 1.893 3.472 0.179 - 3TET H47 122 1.840 3.752 -0.341 - 3TET H48 123 1.840 3.702 -0.582 - 3TET H49 124 1.793 3.470 -0.666 - 3TET H50 125 1.769 3.332 -0.261 - 3TET H51 126 1.786 3.241 -0.621 - 3TET H52 127 1.626 3.169 -0.384 - 3TET H53 128 1.874 3.051 -0.493 - 3TET H54 129 1.860 3.142 -0.343 - 3TET H55 130 1.979 3.192 -0.465 - 3TET H56 131 1.816 3.245 0.040 - 3TET H57 132 1.973 3.065 0.007 - 4TET C67 133 1.530 3.247 -0.543 - 4TET O7 134 1.543 3.305 -0.648 - 4TET C68 135 1.401 3.226 -0.485 - 4TET C69 136 1.299 3.318 -0.511 - 4TET C70 137 1.170 3.308 -0.451 - 4TET C71 138 1.140 3.196 -0.369 - 4TET C72 139 1.010 3.193 -0.297 - 4TET C73 140 0.947 3.074 -0.257 - 4TET C74 141 0.836 3.073 -0.172 - 4TET C75 142 0.780 3.194 -0.128 - 4TET O8 143 0.663 3.190 -0.051 - 4TET C76 144 0.605 3.310 -0.003 - 4TET C77 145 0.843 3.314 -0.173 - 4TET C78 146 0.950 3.311 -0.258 - 4TET C79 147 0.986 2.938 -0.308 - 4TET C80 148 0.980 2.833 -0.208 - 4TET C81 149 1.001 2.700 -0.243 - 4TET C82 150 1.031 2.674 -0.380 - 4TET C83 151 1.033 2.780 -0.478 - 4TET C84 152 1.018 2.910 -0.440 - 4TET C85 153 1.070 2.754 -0.627 - 4TET N4 154 0.977 2.662 -0.681 - 4TET C86 155 1.218 2.711 -0.643 - 4TET C87 156 1.251 3.103 -0.345 - 4TET C88 157 1.371 3.115 -0.407 - 4TET H58 158 1.322 3.391 -0.588 - 4TET H59 159 1.093 3.382 -0.469 - 4TET H60 160 0.792 2.977 -0.145 - 4TET H61 161 0.579 3.374 -0.088 - 4TET H62 162 0.679 3.354 0.063 - 4TET H63 163 0.512 3.288 0.051 - 4TET H64 164 0.796 3.409 -0.145 - 4TET H65 165 0.997 3.408 -0.270 - 4TET H66 166 0.961 2.854 -0.103 - 4TET H67 167 0.999 2.620 -0.170 - 4TET H68 168 1.056 2.572 -0.406 - 4TET H69 169 1.017 2.991 -0.513 - 4TET H70 170 1.061 2.849 -0.678 - 4TET H71 171 0.965 2.572 -0.636 - 4TET H72 172 1.250 2.702 -0.747 - 4TET H73 173 1.249 2.613 -0.604 - 4TET H74 174 1.278 2.790 -0.596 - 4TET H75 175 1.236 3.022 -0.275 - 4TET H76 176 1.449 3.041 -0.394 - 5CAP C89 177 1.531 2.434 0.184 - 5CAP O9 178 1.487 2.561 0.226 - 5CAP H77 179 1.479 2.422 0.089 - 5CAP H78 180 1.503 2.353 0.251 - 5CAP H79 181 1.639 2.425 0.168 - 6CAP C90 182 0.868 2.969 -1.008 - 6CAP C91 183 0.851 2.815 -0.984 - 6CAP C92 184 0.878 2.737 -1.110 - 6CAP C93 185 0.699 2.791 -0.959 - 6CAP O10 186 0.932 2.787 -0.869 - 6CAP C94 187 0.912 2.672 -0.803 - 6CAP O11 188 0.848 2.575 -0.836 - 6CAP H80 189 0.967 2.987 -1.052 - 6CAP H81 190 0.851 3.033 -0.922 - 6CAP H82 191 0.805 3.013 -1.086 - 6CAP H83 192 0.823 2.767 -1.199 - 6CAP H84 193 0.853 2.633 -1.084 - 6CAP H85 194 0.982 2.747 -1.142 - 6CAP H86 195 0.645 2.845 -1.037 - 6CAP H87 196 0.668 2.686 -0.957 - 6CAP H88 197 0.676 2.834 -0.861 - 4.33653 4.33653 4.33653 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160200.0 - 197 - 1TET C1 1 1.555 2.699 0.352 - 1TET O1 2 1.653 2.629 0.393 - 1TET C2 3 1.547 2.840 0.378 - 1TET C3 4 1.647 2.909 0.444 - 1TET C4 5 1.634 3.045 0.487 - 1TET C5 6 1.517 3.111 0.460 - 1TET C6 7 1.490 3.246 0.512 - 1TET C7 8 1.400 3.341 0.444 - 1TET C8 9 1.361 3.452 0.515 - 1TET C9 10 1.411 3.484 0.640 - 1TET O2 11 1.382 3.605 0.699 - 1TET C10 12 1.263 3.677 0.668 - 1TET C11 13 1.507 3.402 0.699 - 1TET C12 14 1.542 3.282 0.639 - 1TET C13 15 1.358 3.319 0.307 - 1TET C14 16 1.228 3.345 0.276 - 1TET C15 17 1.186 3.339 0.145 - 1TET C16 18 1.276 3.313 0.044 - 1TET C17 19 1.410 3.286 0.074 - 1TET C18 20 1.453 3.287 0.211 - 1TET C19 21 1.501 3.252 -0.043 - 1TET N1 22 1.554 3.118 -0.035 - 1TET C20 23 1.616 3.355 -0.054 - 1TET C21 24 1.416 3.039 0.399 - 1TET C22 25 1.423 2.905 0.364 - 1TET H1 26 1.739 2.855 0.466 - 1TET H2 27 1.712 3.095 0.543 - 1TET H3 28 1.297 3.525 0.466 - 1TET H4 29 1.280 3.735 0.577 - 1TET H5 30 1.243 3.747 0.750 - 1TET H6 31 1.173 3.616 0.660 - 1TET H7 32 1.543 3.433 0.796 - 1TET H8 33 1.607 3.208 0.683 - 1TET H9 34 1.152 3.371 0.348 - 1TET H10 35 1.088 3.370 0.110 - 1TET H11 36 1.232 3.309 -0.055 - 1TET H12 37 1.555 3.262 0.238 - 1TET H13 38 1.441 3.254 -0.134 - 1TET H14 39 1.526 3.063 0.046 - 1TET H15 40 1.564 3.451 -0.055 - 1TET H16 41 1.672 3.346 -0.148 - 1TET H17 42 1.687 3.350 0.029 - 1TET H18 43 1.315 3.077 0.409 - 1TET H19 44 1.335 2.849 0.333 - 2TET C23 45 1.613 3.043 -0.134 - 2TET O3 46 1.617 3.093 -0.244 - 2TET C24 47 1.640 2.900 -0.106 - 2TET C25 48 1.646 2.807 -0.210 - 2TET C26 49 1.673 2.674 -0.189 - 2TET C27 50 1.680 2.627 -0.060 - 2TET C28 51 1.681 2.484 -0.033 - 2TET C29 52 1.788 2.424 0.037 - 2TET C30 53 1.781 2.283 0.064 - 2TET C31 54 1.659 2.215 0.031 - 2TET O4 55 1.652 2.081 0.064 - 2TET C32 56 1.648 1.994 -0.047 - 2TET C33 57 1.558 2.275 -0.037 - 2TET C34 58 1.567 2.415 -0.068 - 2TET C35 59 1.905 2.502 0.081 - 2TET C36 60 1.939 2.500 0.224 - 2TET C37 61 2.064 2.553 0.266 - 2TET C38 62 2.143 2.620 0.169 - 2TET C39 63 2.105 2.627 0.034 - 2TET C40 64 1.994 2.559 -0.007 - 2TET C41 65 2.197 2.697 -0.067 - 2TET N2 66 2.131 2.812 -0.129 - 2TET C42 67 2.249 2.602 -0.180 - 2TET C43 68 1.682 2.716 0.045 - 2TET C44 69 1.668 2.856 0.025 - 2TET H20 70 1.628 2.835 -0.312 - 2TET H21 71 1.673 2.608 -0.276 - 2TET H22 72 1.862 2.234 0.117 - 2TET H23 73 1.683 2.039 -0.140 - 2TET H24 74 1.541 1.980 -0.064 - 2TET H25 75 1.695 1.897 -0.028 - 2TET H26 76 1.471 2.218 -0.067 - 2TET H27 77 1.491 2.460 -0.130 - 2TET H28 78 1.874 2.457 0.300 - 2TET H29 79 2.090 2.554 0.371 - 2TET H30 80 2.228 2.683 0.194 - 2TET H31 81 1.975 2.564 -0.113 - 2TET H32 82 2.287 2.737 -0.016 - 2TET H33 83 2.033 2.833 -0.110 - 2TET H34 84 2.309 2.654 -0.255 - 2TET H35 85 2.163 2.555 -0.230 - 2TET H36 86 2.303 2.522 -0.127 - 2TET H37 87 1.703 2.683 0.147 - 2TET H38 88 1.678 2.919 0.113 - 3TET C45 89 2.203 2.923 -0.169 - 3TET O5 90 2.323 2.918 -0.194 - 3TET C46 91 2.143 3.054 -0.197 - 3TET C47 92 2.202 3.149 -0.284 - 3TET C48 93 2.136 3.265 -0.312 - 3TET C49 94 2.013 3.298 -0.252 - 3TET C50 95 1.963 3.436 -0.267 - 3TET C51 96 1.919 3.486 -0.393 - 3TET C52 97 1.869 3.611 -0.404 - 3TET C53 98 1.857 3.692 -0.291 - 3TET O6 99 1.797 3.819 -0.315 - 3TET C54 100 1.783 3.915 -0.210 - 3TET C55 101 1.882 3.641 -0.166 - 3TET C56 102 1.936 3.515 -0.154 - 3TET C57 103 1.916 3.395 -0.516 - 3TET C58 104 1.967 3.434 -0.638 - 3TET C59 105 1.941 3.366 -0.754 - 3TET C60 106 1.852 3.259 -0.752 - 3TET C61 107 1.799 3.221 -0.631 - 3TET C62 108 1.834 3.285 -0.511 - 3TET C63 109 1.704 3.103 -0.621 - 3TET N3 110 1.580 3.136 -0.554 - 3TET C64 111 1.774 2.988 -0.548 - 3TET C65 112 1.951 3.203 -0.170 - 3TET C66 113 2.014 3.085 -0.148 - 3TET H39 114 2.293 3.132 -0.340 - 3TET H40 115 2.186 3.336 -0.377 - 3TET H41 116 1.853 3.652 -0.503 - 3TET H42 117 1.693 3.900 -0.148 - 3TET H43 118 1.779 4.013 -0.257 - 3TET H44 119 1.867 3.909 -0.141 - 3TET H45 120 1.864 3.693 -0.072 - 3TET H46 121 1.957 3.481 -0.053 - 3TET H47 122 2.032 3.522 -0.634 - 3TET H48 123 1.992 3.405 -0.842 - 3TET H49 124 1.821 3.205 -0.842 - 3TET H50 125 1.786 3.268 -0.416 - 3TET H51 126 1.681 3.065 -0.721 - 3TET H52 127 1.581 3.148 -0.453 - 3TET H53 128 1.702 2.907 -0.532 - 3TET H54 129 1.810 3.022 -0.451 - 3TET H55 130 1.859 2.943 -0.600 - 3TET H56 131 1.855 3.225 -0.125 - 3TET H57 132 1.970 3.011 -0.082 - 4TET C67 133 1.462 3.165 -0.614 - 4TET O7 134 1.447 3.165 -0.741 - 4TET C68 135 1.349 3.215 -0.521 - 4TET C69 136 1.254 3.312 -0.561 - 4TET C70 137 1.152 3.346 -0.473 - 4TET C71 138 1.134 3.289 -0.345 - 4TET C72 139 1.026 3.337 -0.258 - 4TET C73 140 0.950 3.252 -0.173 - 4TET C74 141 0.871 3.311 -0.073 - 4TET C75 142 0.860 3.446 -0.059 - 4TET O8 143 0.791 3.511 0.041 - 4TET C76 144 0.686 3.442 0.105 - 4TET C77 145 0.918 3.526 -0.156 - 4TET C78 146 1.005 3.474 -0.253 - 4TET C79 147 0.965 3.108 -0.169 - 4TET C80 148 0.996 3.046 -0.051 - 4TET C81 149 1.007 2.908 -0.040 - 4TET C82 150 0.992 2.828 -0.152 - 4TET C83 151 0.960 2.889 -0.276 - 4TET C84 152 0.945 3.031 -0.282 - 4TET C85 153 0.924 2.793 -0.391 - 4TET N4 154 0.799 2.724 -0.360 - 4TET C86 155 1.038 2.692 -0.415 - 4TET C87 156 1.224 3.187 -0.314 - 4TET C88 157 1.328 3.156 -0.398 - 4TET H58 158 1.269 3.365 -0.654 - 4TET H59 159 1.079 3.421 -0.503 - 4TET H60 160 0.826 3.245 0.002 - 4TET H61 161 0.622 3.511 0.159 - 4TET H62 162 0.723 3.367 0.177 - 4TET H63 163 0.624 3.386 0.035 - 4TET H64 164 0.896 3.632 -0.151 - 4TET H65 165 1.065 3.539 -0.316 - 4TET H66 166 1.004 3.104 0.040 - 4TET H67 167 1.030 2.861 0.056 - 4TET H68 168 1.010 2.722 -0.142 - 4TET H69 169 0.906 3.072 -0.376 - 4TET H70 170 0.909 2.849 -0.483 - 4TET H71 171 0.786 2.672 -0.272 - 4TET H72 172 1.013 2.646 -0.512 - 4TET H73 173 1.032 2.612 -0.342 - 4TET H74 174 1.132 2.747 -0.417 - 4TET H75 175 1.215 3.123 -0.226 - 4TET H76 176 1.402 3.087 -0.359 - 5CAP C89 177 1.469 2.496 0.264 - 5CAP O9 178 1.461 2.643 0.275 - 5CAP H77 179 1.397 2.460 0.192 - 5CAP H78 180 1.453 2.453 0.364 - 5CAP H79 181 1.566 2.457 0.231 - 6CAP C90 182 0.658 2.797 -0.801 - 6CAP C91 183 0.619 2.709 -0.678 - 6CAP C92 184 0.652 2.563 -0.718 - 6CAP C93 185 0.469 2.725 -0.645 - 6CAP O10 186 0.705 2.751 -0.566 - 6CAP C94 187 0.703 2.689 -0.446 - 6CAP O11 188 0.627 2.605 -0.407 - 6CAP H80 189 0.765 2.778 -0.812 - 6CAP H81 190 0.645 2.904 -0.786 - 6CAP H82 191 0.594 2.771 -0.887 - 6CAP H83 192 0.609 2.497 -0.643 - 6CAP H84 193 0.759 2.540 -0.720 - 6CAP H85 194 0.613 2.545 -0.818 - 6CAP H86 195 0.437 2.653 -0.568 - 6CAP H87 196 0.449 2.828 -0.612 - 6CAP H88 197 0.409 2.710 -0.734 - 4.31636 4.31636 4.31636 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 161000.0 - 197 - 1TET C1 1 1.595 2.945 0.458 - 1TET O1 2 1.522 3.001 0.536 - 1TET C2 3 1.553 2.807 0.411 - 1TET C3 4 1.424 2.755 0.423 - 1TET C4 5 1.393 2.632 0.363 - 1TET C5 6 1.501 2.551 0.312 - 1TET C6 7 1.483 2.410 0.282 - 1TET C7 8 1.513 2.361 0.149 - 1TET C8 9 1.496 2.226 0.122 - 1TET C9 10 1.453 2.136 0.223 - 1TET O2 11 1.436 1.997 0.204 - 1TET C10 12 1.475 1.939 0.078 - 1TET C11 13 1.428 2.187 0.345 - 1TET C12 14 1.440 2.325 0.376 - 1TET C13 15 1.550 2.445 0.038 - 1TET C14 16 1.664 2.421 -0.031 - 1TET C15 17 1.699 2.501 -0.148 - 1TET C16 18 1.612 2.601 -0.192 - 1TET C17 19 1.490 2.622 -0.127 - 1TET C18 20 1.466 2.549 -0.009 - 1TET C19 21 1.395 2.719 -0.185 - 1TET N1 22 1.383 2.826 -0.089 - 1TET C20 23 1.265 2.652 -0.217 - 1TET C21 24 1.631 2.606 0.304 - 1TET C22 25 1.657 2.735 0.351 - 1TET H1 26 1.344 2.817 0.462 - 1TET H2 27 1.292 2.593 0.372 - 1TET H3 28 1.520 2.186 0.025 - 1TET H4 29 1.412 1.969 -0.007 - 1TET H5 30 1.477 1.830 0.088 - 1TET H6 31 1.579 1.960 0.051 - 1TET H7 32 1.394 2.118 0.423 - 1TET H8 33 1.421 2.358 0.478 - 1TET H9 34 1.740 2.352 0.004 - 1TET H10 35 1.795 2.482 -0.197 - 1TET H11 36 1.641 2.661 -0.277 - 1TET H12 37 1.373 2.572 0.041 - 1TET H13 38 1.436 2.753 -0.281 - 1TET H14 39 1.424 2.806 0.002 - 1TET H15 40 1.274 2.578 -0.296 - 1TET H16 41 1.191 2.727 -0.249 - 1TET H17 42 1.216 2.602 -0.133 - 1TET H18 43 1.717 2.554 0.266 - 1TET H19 44 1.756 2.774 0.332 - 2TET C23 45 1.376 2.958 -0.123 - 2TET O3 46 1.355 2.989 -0.239 - 2TET C24 47 1.389 3.069 -0.024 - 2TET C25 48 1.426 3.202 -0.062 - 2TET C26 49 1.459 3.299 0.031 - 2TET C27 50 1.453 3.272 0.170 - 2TET C28 51 1.492 3.374 0.269 - 2TET C29 52 1.412 3.411 0.378 - 2TET C30 53 1.468 3.501 0.472 - 2TET C31 54 1.598 3.554 0.460 - 2TET O4 55 1.638 3.639 0.561 - 2TET C32 56 1.778 3.629 0.595 - 2TET C33 57 1.675 3.518 0.352 - 2TET C34 58 1.619 3.428 0.255 - 2TET C35 59 1.279 3.369 0.402 - 2TET C36 60 1.234 3.332 0.531 - 2TET C37 61 1.097 3.306 0.561 - 2TET C38 62 1.000 3.326 0.462 - 2TET C39 63 1.041 3.357 0.328 - 2TET C40 64 1.177 3.374 0.299 - 2TET C41 65 0.934 3.370 0.218 - 2TET N2 66 0.952 3.259 0.130 - 2TET C42 67 0.933 3.508 0.143 - 2TET C43 68 1.413 3.143 0.212 - 2TET C44 69 1.389 3.043 0.113 - 2TET H20 70 1.444 3.233 -0.165 - 2TET H21 71 1.486 3.396 -0.010 - 2TET H22 72 1.410 3.543 0.553 - 2TET H23 73 1.805 3.525 0.609 - 2TET H24 74 1.799 3.681 0.690 - 2TET H25 75 1.840 3.679 0.520 - 2TET H26 76 1.780 3.548 0.343 - 2TET H27 77 1.679 3.403 0.168 - 2TET H28 78 1.311 3.317 0.606 - 2TET H29 79 1.063 3.274 0.659 - 2TET H30 80 0.894 3.319 0.485 - 2TET H31 81 1.218 3.403 0.204 - 2TET H32 82 0.835 3.364 0.267 - 2TET H33 83 1.044 3.218 0.137 - 2TET H34 84 0.853 3.508 0.069 - 2TET H35 85 1.020 3.529 0.081 - 2TET H36 86 0.919 3.592 0.212 - 2TET H37 87 1.398 3.115 0.315 - 2TET H38 88 1.375 2.940 0.142 - 3TET C45 89 0.857 3.211 0.047 - 3TET O5 90 0.748 3.264 0.046 - 3TET C46 91 0.880 3.090 -0.027 - 3TET C47 92 0.789 3.049 -0.126 - 3TET C48 93 0.811 2.928 -0.194 - 3TET C49 94 0.920 2.848 -0.161 - 3TET C50 95 0.938 2.727 -0.237 - 3TET C51 96 0.956 2.728 -0.377 - 3TET C52 97 0.958 2.604 -0.444 - 3TET C53 98 0.973 2.485 -0.371 - 3TET O6 99 0.982 2.378 -0.447 - 3TET C54 100 0.947 2.251 -0.383 - 3TET C55 101 0.966 2.485 -0.232 - 3TET C56 102 0.938 2.605 -0.167 - 3TET C57 103 0.967 2.855 -0.455 - 3TET C58 104 0.891 2.869 -0.568 - 3TET C59 105 0.906 2.985 -0.647 - 3TET C60 106 0.997 3.081 -0.621 - 3TET C61 107 1.071 3.071 -0.505 - 3TET C62 108 1.057 2.958 -0.416 - 3TET C63 109 1.161 3.185 -0.466 - 3TET N3 110 1.304 3.155 -0.477 - 3TET C64 111 1.128 3.239 -0.324 - 3TET C65 112 1.011 2.884 -0.061 - 3TET C66 113 0.991 3.007 -0.001 - 3TET H39 114 0.701 3.106 -0.154 - 3TET H40 115 0.752 2.894 -0.277 - 3TET H41 116 0.978 2.591 -0.549 - 3TET H42 117 1.025 2.219 -0.313 - 3TET H43 118 0.933 2.165 -0.450 - 3TET H44 119 0.855 2.268 -0.325 - 3TET H45 120 0.970 2.393 -0.173 - 3TET H46 121 0.932 2.613 -0.058 - 3TET H47 122 0.819 2.792 -0.593 - 3TET H48 123 0.842 2.994 -0.734 - 3TET H49 124 0.998 3.164 -0.690 - 3TET H50 125 1.117 2.965 -0.326 - 3TET H51 126 1.142 3.270 -0.531 - 3TET H52 127 1.334 3.087 -0.408 - 3TET H53 128 1.173 3.172 -0.249 - 3TET H54 129 1.021 3.246 -0.302 - 3TET H55 130 1.176 3.337 -0.314 - 3TET H56 131 1.103 2.829 -0.043 - 3TET H57 132 1.054 3.035 0.082 - 4TET C67 133 1.376 3.171 -0.594 - 4TET O7 134 1.309 3.221 -0.685 - 4TET C68 135 1.507 3.114 -0.603 - 4TET C69 136 1.582 3.131 -0.717 - 4TET C70 137 1.706 3.077 -0.734 - 4TET C71 138 1.771 3.009 -0.635 - 4TET C72 139 1.905 2.955 -0.667 - 4TET C73 140 2.024 2.974 -0.584 - 4TET C74 141 2.140 2.904 -0.611 - 4TET C75 142 2.155 2.830 -0.733 - 4TET O8 143 2.277 2.776 -0.753 - 4TET C76 144 2.303 2.708 -0.873 - 4TET C77 145 2.045 2.807 -0.814 - 4TET C78 146 1.932 2.884 -0.789 - 4TET C79 147 2.022 3.051 -0.453 - 4TET C80 148 2.079 2.997 -0.341 - 4TET C81 149 2.088 3.076 -0.226 - 4TET C82 150 2.033 3.202 -0.218 - 4TET C83 151 1.970 3.260 -0.334 - 4TET C84 152 1.967 3.180 -0.449 - 4TET C85 153 1.900 3.393 -0.326 - 4TET N4 154 1.999 3.497 -0.293 - 4TET C86 155 1.791 3.400 -0.217 - 4TET C87 156 1.697 2.987 -0.515 - 4TET C88 157 1.573 3.047 -0.493 - 4TET H58 158 1.541 3.175 -0.807 - 4TET H59 159 1.759 3.085 -0.828 - 4TET H60 160 2.231 2.927 -0.555 - 4TET H61 161 2.238 2.622 -0.892 - 4TET H62 162 2.408 2.678 -0.868 - 4TET H63 163 2.288 2.774 -0.959 - 4TET H64 164 2.061 2.747 -0.903 - 4TET H65 165 1.844 2.864 -0.849 - 4TET H66 166 2.113 2.894 -0.340 - 4TET H67 167 2.137 3.028 -0.142 - 4TET H68 168 2.033 3.251 -0.121 - 4TET H69 169 1.930 3.233 -0.537 - 4TET H70 170 1.844 3.404 -0.419 - 4TET H71 171 2.092 3.462 -0.273 - 4TET H72 172 1.825 3.357 -0.123 - 4TET H73 173 1.712 3.336 -0.256 - 4TET H74 174 1.754 3.503 -0.210 - 4TET H75 175 1.753 2.932 -0.440 - 4TET H76 176 1.523 3.030 -0.399 - 5CAP C89 177 1.729 3.149 0.428 - 5CAP O9 178 1.699 3.011 0.393 - 5CAP H77 179 1.741 3.158 0.536 - 5CAP H78 180 1.641 3.207 0.402 - 5CAP H79 181 1.819 3.181 0.375 - 6CAP C90 182 1.703 3.853 -0.391 - 6CAP C91 183 1.853 3.836 -0.365 - 6CAP C92 184 1.873 3.903 -0.232 - 6CAP C93 185 1.944 3.886 -0.481 - 6CAP O10 186 1.872 3.689 -0.360 - 6CAP C94 187 1.991 3.629 -0.328 - 6CAP O11 188 2.091 3.689 -0.300 - 6CAP H80 189 1.676 3.805 -0.486 - 6CAP H81 190 1.677 3.959 -0.398 - 6CAP H82 191 1.642 3.811 -0.310 - 6CAP H83 192 1.840 4.008 -0.233 - 6CAP H84 193 1.979 3.905 -0.201 - 6CAP H85 194 1.822 3.845 -0.154 - 6CAP H86 195 2.052 3.870 -0.474 - 6CAP H87 196 1.909 3.821 -0.562 - 6CAP H88 197 1.925 3.992 -0.503 - 4.32829 4.32829 4.32829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 161400.0 - 197 - 1TET C1 1 1.220 3.124 -0.465 - 1TET O1 2 1.336 3.095 -0.476 - 1TET C2 3 1.165 3.136 -0.329 - 1TET C3 4 1.032 3.187 -0.310 - 1TET C4 5 0.981 3.209 -0.182 - 1TET C5 6 1.058 3.188 -0.067 - 1TET C6 7 1.003 3.199 0.067 - 1TET C7 8 0.995 3.087 0.153 - 1TET C8 9 0.930 3.098 0.278 - 1TET C9 10 0.860 3.214 0.308 - 1TET O2 11 0.799 3.207 0.426 - 1TET C10 12 0.880 3.276 0.527 - 1TET C11 13 0.850 3.317 0.216 - 1TET C12 14 0.924 3.314 0.100 - 1TET C13 15 1.063 2.951 0.126 - 1TET C14 16 1.034 2.873 0.009 - 1TET C15 17 1.094 2.748 -0.009 - 1TET C16 18 1.194 2.698 0.077 - 1TET C17 19 1.227 2.770 0.190 - 1TET C18 20 1.166 2.899 0.210 - 1TET C19 21 1.326 2.719 0.292 - 1TET N1 22 1.456 2.688 0.228 - 1TET C20 23 1.272 2.583 0.342 - 1TET C21 24 1.187 3.138 -0.089 - 1TET C22 25 1.243 3.112 -0.211 - 1TET H1 26 0.965 3.177 -0.396 - 1TET H2 27 0.875 3.228 -0.163 - 1TET H3 28 0.939 3.025 0.357 - 1TET H4 29 0.962 3.211 0.560 - 1TET H5 30 0.824 3.299 0.617 - 1TET H6 31 0.911 3.376 0.496 - 1TET H7 32 0.788 3.402 0.240 - 1TET H8 33 0.927 3.400 0.032 - 1TET H9 34 0.968 2.925 -0.062 - 1TET H10 35 1.061 2.689 -0.094 - 1TET H11 36 1.233 2.597 0.063 - 1TET H12 37 1.178 2.949 0.305 - 1TET H13 38 1.338 2.795 0.370 - 1TET H14 39 1.465 2.695 0.127 - 1TET H15 40 1.260 2.502 0.268 - 1TET H16 41 1.181 2.610 0.397 - 1TET H17 42 1.339 2.544 0.420 - 1TET H18 43 1.257 3.129 -0.007 - 1TET H19 44 1.347 3.086 -0.219 - 2TET C23 45 1.571 2.667 0.298 - 2TET O3 46 1.574 2.688 0.420 - 2TET C24 47 1.691 2.607 0.235 - 2TET C25 48 1.694 2.570 0.098 - 2TET C26 49 1.813 2.517 0.038 - 2TET C27 50 1.929 2.499 0.123 - 2TET C28 51 2.051 2.450 0.058 - 2TET C29 52 2.169 2.521 0.040 - 2TET C30 53 2.278 2.465 -0.027 - 2TET C31 54 2.270 2.333 -0.072 - 2TET O4 55 2.381 2.277 -0.137 - 2TET C32 56 2.372 2.136 -0.176 - 2TET C33 57 2.145 2.266 -0.065 - 2TET C34 58 2.037 2.325 -0.001 - 2TET C35 59 2.185 2.663 0.091 - 2TET C36 60 2.294 2.699 0.167 - 2TET C37 61 2.306 2.828 0.217 - 2TET C38 62 2.208 2.919 0.192 - 2TET C39 63 2.095 2.891 0.120 - 2TET C40 64 2.085 2.760 0.068 - 2TET C41 65 1.988 2.998 0.088 - 2TET N2 66 1.891 2.950 -0.007 - 2TET C42 67 2.049 3.131 0.045 - 2TET C43 68 1.928 2.538 0.258 - 2TET C44 69 1.807 2.587 0.312 - 2TET H20 70 1.608 2.582 0.031 - 2TET H21 71 1.807 2.472 -0.061 - 2TET H22 72 2.368 2.522 -0.048 - 2TET H23 73 2.283 2.115 -0.234 - 2TET H24 74 2.377 2.062 -0.095 - 2TET H25 75 2.456 2.110 -0.242 - 2TET H26 76 2.123 2.164 -0.095 - 2TET H27 77 1.944 2.272 0.012 - 2TET H28 78 2.371 2.628 0.195 - 2TET H29 79 2.387 2.846 0.287 - 2TET H30 80 2.204 3.019 0.235 - 2TET H31 81 2.000 2.729 0.011 - 2TET H32 82 1.923 3.010 0.176 - 2TET H33 83 1.922 2.882 -0.077 - 2TET H34 84 2.101 3.181 0.128 - 2TET H35 85 1.969 3.202 0.019 - 2TET H36 86 2.119 3.126 -0.040 - 2TET H37 87 2.018 2.533 0.319 - 2TET H38 88 1.816 2.616 0.416 - 3TET C45 89 1.754 2.953 0.013 - 3TET O5 90 1.704 3.011 0.109 - 3TET C46 91 1.667 2.875 -0.076 - 3TET C47 92 1.725 2.789 -0.175 - 3TET C48 93 1.646 2.714 -0.254 - 3TET C49 94 1.504 2.726 -0.251 - 3TET C50 95 1.411 2.649 -0.337 - 3TET C51 96 1.437 2.621 -0.473 - 3TET C52 97 1.366 2.515 -0.534 - 3TET C53 98 1.252 2.454 -0.469 - 3TET O6 99 1.175 2.351 -0.529 - 3TET C54 100 1.116 2.400 -0.649 - 3TET C55 101 1.229 2.488 -0.341 - 3TET C56 102 1.306 2.578 -0.274 - 3TET C57 103 1.547 2.679 -0.552 - 3TET C58 104 1.653 2.599 -0.596 - 3TET C59 105 1.759 2.652 -0.667 - 3TET C60 106 1.771 2.787 -0.681 - 3TET C61 107 1.674 2.873 -0.640 - 3TET C62 108 1.563 2.817 -0.573 - 3TET C63 109 1.683 3.022 -0.665 - 3TET N3 110 1.637 3.100 -0.553 - 3TET C64 111 1.594 3.063 -0.779 - 3TET C65 112 1.447 2.816 -0.161 - 3TET C66 113 1.528 2.889 -0.070 - 3TET H39 114 1.832 2.770 -0.186 - 3TET H40 115 1.694 2.657 -0.332 - 3TET H41 116 1.400 2.481 -0.630 - 3TET H42 117 1.026 2.342 -0.670 - 3TET H43 118 1.174 2.383 -0.742 - 3TET H44 119 1.088 2.505 -0.646 - 3TET H45 120 1.153 2.430 -0.287 - 3TET H46 121 1.287 2.585 -0.168 - 3TET H47 122 1.660 2.493 -0.569 - 3TET H48 123 1.840 2.591 -0.703 - 3TET H49 124 1.862 2.827 -0.725 - 3TET H50 125 1.480 2.873 -0.533 - 3TET H51 126 1.788 3.043 -0.689 - 3TET H52 127 1.567 3.058 -0.493 - 3TET H53 128 1.487 3.041 -0.775 - 3TET H54 129 1.632 3.023 -0.873 - 3TET H55 130 1.602 3.171 -0.792 - 3TET H56 131 1.339 2.835 -0.164 - 3TET H57 132 1.483 2.956 0.003 - 4TET C67 133 1.688 3.221 -0.525 - 4TET O7 134 1.750 3.278 -0.606 - 4TET C68 135 1.666 3.286 -0.392 - 4TET C69 136 1.686 3.426 -0.373 - 4TET C70 137 1.682 3.476 -0.240 - 4TET C71 138 1.640 3.402 -0.133 - 4TET C72 139 1.634 3.465 0.000 - 4TET C73 140 1.565 3.584 0.027 - 4TET C74 141 1.576 3.642 0.153 - 4TET C75 142 1.656 3.589 0.256 - 4TET O8 143 1.647 3.644 0.379 - 4TET C76 144 1.753 3.615 0.469 - 4TET C77 145 1.723 3.471 0.223 - 4TET C78 146 1.714 3.411 0.098 - 4TET C79 147 1.475 3.658 -0.070 - 4TET C80 148 1.487 3.798 -0.095 - 4TET C81 149 1.407 3.853 -0.192 - 4TET C82 150 1.310 3.781 -0.260 - 4TET C83 151 1.300 3.641 -0.251 - 4TET C84 152 1.384 3.581 -0.148 - 4TET C85 153 1.205 3.568 -0.342 - 4TET N4 154 1.088 3.523 -0.265 - 4TET C86 155 1.274 3.450 -0.402 - 4TET C87 156 1.616 3.261 -0.151 - 4TET C88 157 1.625 3.207 -0.277 - 4TET H58 158 1.721 3.491 -0.452 - 4TET H59 159 1.709 3.579 -0.217 - 4TET H60 160 1.520 3.732 0.174 - 4TET H61 161 1.757 3.512 0.504 - 4TET H62 162 1.757 3.686 0.552 - 4TET H63 163 1.845 3.638 0.417 - 4TET H64 164 1.794 3.427 0.292 - 4TET H65 165 1.772 3.322 0.076 - 4TET H66 166 1.561 3.855 -0.041 - 4TET H67 167 1.407 3.960 -0.209 - 4TET H68 168 1.244 3.837 -0.324 - 4TET H69 169 1.382 3.473 -0.136 - 4TET H70 170 1.169 3.630 -0.426 - 4TET H71 171 1.097 3.459 -0.187 - 4TET H72 172 1.361 3.489 -0.456 - 4TET H73 173 1.206 3.401 -0.471 - 4TET H74 174 1.310 3.383 -0.322 - 4TET H75 175 1.586 3.200 -0.067 - 4TET H76 176 1.607 3.102 -0.296 - 5CAP C89 177 1.196 3.141 -0.703 - 5CAP O9 178 1.139 3.146 -0.570 - 5CAP H77 179 1.230 3.038 -0.716 - 5CAP H78 180 1.279 3.208 -0.726 - 5CAP H79 181 1.115 3.154 -0.775 - 6CAP C90 182 0.675 3.481 -0.077 - 6CAP C91 183 0.732 3.540 -0.204 - 6CAP C92 184 0.674 3.684 -0.218 - 6CAP C93 185 0.684 3.446 -0.317 - 6CAP O10 186 0.872 3.523 -0.183 - 6CAP C94 187 0.959 3.561 -0.282 - 6CAP O11 188 0.933 3.645 -0.366 - 6CAP H80 189 0.565 3.488 -0.078 - 6CAP H81 190 0.705 3.527 0.017 - 6CAP H82 191 0.692 3.373 -0.067 - 6CAP H83 192 0.565 3.692 -0.215 - 6CAP H84 193 0.703 3.720 -0.317 - 6CAP H85 194 0.725 3.749 -0.146 - 6CAP H86 195 0.720 3.474 -0.416 - 6CAP H87 196 0.711 3.343 -0.293 - 6CAP H88 197 0.575 3.449 -0.315 - 4.31802 4.31802 4.31802 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 161600.0 - 197 - 1TET C1 1 1.805 2.603 0.117 - 1TET O1 2 1.853 2.579 0.229 - 1TET C2 3 1.661 2.562 0.098 - 1TET C3 4 1.568 2.539 0.206 - 1TET C4 5 1.437 2.500 0.180 - 1TET C5 6 1.393 2.464 0.055 - 1TET C6 7 1.248 2.428 0.034 - 1TET C7 8 1.160 2.492 -0.056 - 1TET C8 9 1.036 2.445 -0.071 - 1TET C9 10 0.979 2.340 0.005 - 1TET O2 11 0.852 2.295 -0.011 - 1TET C10 12 0.750 2.361 -0.087 - 1TET C11 13 1.073 2.276 0.090 - 1TET C12 14 1.202 2.318 0.105 - 1TET C13 15 1.202 2.606 -0.134 - 1TET C14 16 1.206 2.603 -0.274 - 1TET C15 17 1.229 2.717 -0.352 - 1TET C16 18 1.247 2.836 -0.285 - 1TET C17 19 1.252 2.843 -0.143 - 1TET C18 20 1.234 2.724 -0.074 - 1TET C19 21 1.261 2.981 -0.076 - 1TET N1 22 1.373 2.967 0.011 - 1TET C20 23 1.139 3.015 0.005 - 1TET C21 24 1.477 2.491 -0.056 - 1TET C22 25 1.610 2.535 -0.033 - 1TET H1 26 1.606 2.552 0.307 - 1TET H2 27 1.371 2.484 0.265 - 1TET H3 28 0.962 2.498 -0.130 - 1TET H4 29 0.655 2.316 -0.060 - 1TET H5 30 0.764 2.339 -0.193 - 1TET H6 31 0.747 2.468 -0.067 - 1TET H7 32 1.023 2.198 0.146 - 1TET H8 33 1.265 2.272 0.181 - 1TET H9 34 1.180 2.511 -0.323 - 1TET H10 35 1.227 2.717 -0.461 - 1TET H11 36 1.267 2.927 -0.340 - 1TET H12 37 1.224 2.723 0.035 - 1TET H13 38 1.278 3.055 -0.155 - 1TET H14 39 1.426 2.881 0.003 - 1TET H15 40 1.129 2.952 0.093 - 1TET H16 41 1.061 3.008 -0.071 - 1TET H17 42 1.147 3.119 0.039 - 1TET H18 43 1.446 2.471 -0.158 - 1TET H19 44 1.677 2.549 -0.118 - 2TET C23 45 1.453 3.077 0.038 - 2TET O3 46 1.411 3.189 0.014 - 2TET C24 47 1.589 3.059 0.083 - 2TET C25 48 1.685 3.149 0.032 - 2TET C26 49 1.822 3.135 0.067 - 2TET C27 50 1.868 3.019 0.136 - 2TET C28 51 2.014 2.998 0.161 - 2TET C29 52 2.069 2.944 0.284 - 2TET C30 53 2.206 2.918 0.294 - 2TET C31 54 2.290 2.948 0.186 - 2TET O4 55 2.426 2.929 0.200 - 2TET C32 56 2.485 2.864 0.318 - 2TET C33 57 2.238 3.003 0.069 - 2TET C34 58 2.102 3.028 0.055 - 2TET C35 59 1.992 2.919 0.403 - 2TET C36 60 2.008 2.802 0.480 - 2TET C37 61 1.946 2.793 0.603 - 2TET C38 62 1.873 2.901 0.652 - 2TET C39 63 1.855 3.018 0.581 - 2TET C40 64 1.907 3.023 0.452 - 2TET C41 65 1.780 3.134 0.634 - 2TET N2 66 1.679 3.177 0.539 - 2TET C42 67 1.882 3.240 0.675 - 2TET C43 68 1.770 2.924 0.173 - 2TET C44 69 1.632 2.943 0.154 - 2TET H20 70 1.652 3.238 -0.022 - 2TET H21 71 1.887 3.215 0.034 - 2TET H22 72 2.244 2.885 0.390 - 2TET H23 73 2.442 2.765 0.330 - 2TET H24 74 2.467 2.919 0.410 - 2TET H25 75 2.593 2.847 0.310 - 2TET H26 76 2.311 3.025 -0.009 - 2TET H27 77 2.063 3.076 -0.034 - 2TET H28 78 2.073 2.722 0.446 - 2TET H29 79 1.964 2.706 0.666 - 2TET H30 80 1.835 2.894 0.753 - 2TET H31 81 1.894 3.117 0.399 - 2TET H32 82 1.720 3.101 0.720 - 2TET H33 83 1.675 3.125 0.451 - 2TET H34 84 1.953 3.202 0.750 - 2TET H35 85 1.837 3.327 0.724 - 2TET H36 86 1.940 3.275 0.589 - 2TET H37 87 1.796 2.831 0.222 - 2TET H38 88 1.561 2.866 0.182 - 3TET C45 89 1.565 3.254 0.565 - 3TET O5 90 1.563 3.318 0.663 - 3TET C46 91 1.441 3.248 0.481 - 3TET C47 92 1.348 3.352 0.487 - 3TET C48 93 1.224 3.340 0.425 - 3TET C49 94 1.193 3.229 0.347 - 3TET C50 95 1.058 3.198 0.297 - 3TET C51 96 0.987 3.289 0.216 - 3TET C52 97 0.857 3.261 0.172 - 3TET C53 98 0.797 3.143 0.207 - 3TET O6 99 0.669 3.117 0.169 - 3TET C54 100 0.625 3.164 0.039 - 3TET C55 101 0.873 3.047 0.280 - 3TET C56 102 0.999 3.072 0.329 - 3TET C57 103 1.047 3.413 0.161 - 3TET C58 104 0.971 3.534 0.162 - 3TET C59 105 1.023 3.656 0.117 - 3TET C60 106 1.146 3.660 0.064 - 3TET C61 107 1.227 3.546 0.054 - 3TET C62 108 1.179 3.429 0.106 - 3TET C63 109 1.361 3.545 -0.010 - 3TET N3 110 1.368 3.446 -0.120 - 3TET C64 111 1.466 3.517 0.095 - 3TET C65 112 1.287 3.125 0.344 - 3TET C66 113 1.411 3.140 0.401 - 3TET H39 114 1.370 3.435 0.554 - 3TET H40 115 1.152 3.420 0.435 - 3TET H41 116 0.813 3.332 0.103 - 3TET H42 117 0.547 3.097 0.001 - 3TET H43 118 0.705 3.167 -0.035 - 3TET H44 119 0.590 3.266 0.053 - 3TET H45 120 0.816 2.962 0.315 - 3TET H46 121 1.055 3.002 0.389 - 3TET H47 122 0.873 3.533 0.208 - 3TET H48 123 0.964 3.746 0.124 - 3TET H49 124 1.184 3.754 0.024 - 3TET H50 125 1.237 3.338 0.090 - 3TET H51 126 1.377 3.643 -0.055 - 3TET H52 127 1.375 3.350 -0.090 - 3TET H53 128 1.443 3.421 0.146 - 3TET H54 129 1.469 3.594 0.173 - 3TET H55 130 1.563 3.505 0.047 - 3TET H56 131 1.265 3.042 0.278 - 3TET H57 132 1.472 3.052 0.390 - 4TET C67 133 1.312 3.469 -0.247 - 4TET O7 134 1.254 3.571 -0.268 - 4TET C68 135 1.332 3.360 -0.355 - 4TET C69 136 1.258 3.356 -0.474 - 4TET C70 137 1.266 3.253 -0.565 - 4TET C71 138 1.348 3.144 -0.546 - 4TET C72 139 1.340 3.029 -0.634 - 4TET C73 140 1.457 2.966 -0.680 - 4TET C74 141 1.441 2.849 -0.756 - 4TET C75 142 1.319 2.794 -0.782 - 4TET O8 143 1.298 2.684 -0.861 - 4TET C76 144 1.411 2.641 -0.940 - 4TET C77 145 1.205 2.846 -0.715 - 4TET C78 146 1.217 2.963 -0.643 - 4TET C79 147 1.596 3.018 -0.670 - 4TET C80 148 1.706 2.948 -0.625 - 4TET C81 149 1.833 3.002 -0.645 - 4TET C82 150 1.857 3.123 -0.701 - 4TET C83 151 1.743 3.206 -0.734 - 4TET C84 152 1.617 3.143 -0.724 - 4TET C85 153 1.752 3.343 -0.807 - 4TET N4 154 1.776 3.320 -0.950 - 4TET C86 155 1.864 3.417 -0.737 - 4TET C87 156 1.426 3.146 -0.433 - 4TET C88 157 1.415 3.249 -0.339 - 4TET H58 158 1.193 3.441 -0.496 - 4TET H59 159 1.202 3.261 -0.652 - 4TET H60 160 1.533 2.798 -0.785 - 4TET H61 161 1.379 2.580 -1.025 - 4TET H62 162 1.485 2.587 -0.880 - 4TET H63 163 1.459 2.725 -0.990 - 4TET H64 164 1.108 2.799 -0.723 - 4TET H65 165 1.125 3.002 -0.598 - 4TET H66 166 1.694 2.848 -0.585 - 4TET H67 167 1.916 2.936 -0.619 - 4TET H68 168 1.957 3.162 -0.719 - 4TET H69 169 1.532 3.201 -0.756 - 4TET H70 170 1.666 3.406 -0.784 - 4TET H71 171 1.858 3.269 -0.981 - 4TET H72 172 1.863 3.416 -0.628 - 4TET H73 173 1.863 3.525 -0.755 - 4TET H74 174 1.961 3.379 -0.769 - 4TET H75 175 1.490 3.064 -0.404 - 4TET H76 176 1.472 3.241 -0.247 - 5CAP C89 177 2.011 2.682 0.033 - 5CAP O9 178 1.870 2.652 0.007 - 5CAP H77 179 2.048 2.741 -0.052 - 5CAP H78 180 2.068 2.590 0.036 - 5CAP H79 181 2.023 2.742 0.123 - 6CAP C90 182 1.307 3.342 -0.959 - 6CAP C91 183 1.420 3.281 -1.043 - 6CAP C92 184 1.411 3.332 -1.190 - 6CAP C93 185 1.400 3.125 -1.031 - 6CAP O10 186 1.544 3.327 -0.986 - 6CAP C94 187 1.668 3.291 -1.031 - 6CAP O11 188 1.698 3.216 -1.124 - 6CAP H80 189 1.310 3.449 -0.981 - 6CAP H81 190 1.322 3.318 -0.854 - 6CAP H82 191 1.210 3.300 -0.990 - 6CAP H83 192 1.410 3.441 -1.200 - 6CAP H84 193 1.320 3.305 -1.244 - 6CAP H85 194 1.497 3.297 -1.249 - 6CAP H86 195 1.412 3.095 -0.926 - 6CAP H87 196 1.304 3.094 -1.071 - 6CAP H88 197 1.474 3.076 -1.096 - 4.32396 4.32396 4.32396 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 161800.0 - 197 - 1TET C1 1 1.586 2.565 0.264 - 1TET O1 2 1.677 2.589 0.346 - 1TET C2 3 1.462 2.641 0.291 - 1TET C3 4 1.443 2.721 0.404 - 1TET C4 5 1.313 2.776 0.426 - 1TET C5 6 1.211 2.764 0.330 - 1TET C6 7 1.077 2.818 0.355 - 1TET C7 8 1.009 2.911 0.270 - 1TET C8 9 0.883 2.955 0.305 - 1TET C9 10 0.806 2.904 0.413 - 1TET O2 11 0.683 2.961 0.444 - 1TET C10 12 0.611 2.921 0.556 - 1TET C11 13 0.874 2.813 0.496 - 1TET C12 14 1.005 2.765 0.470 - 1TET C13 15 1.063 2.973 0.144 - 1TET C14 16 1.004 2.943 0.019 - 1TET C15 17 1.058 2.999 -0.097 - 1TET C16 18 1.164 3.087 -0.090 - 1TET C17 19 1.231 3.116 0.032 - 1TET C18 20 1.172 3.061 0.147 - 1TET C19 21 1.355 3.203 0.043 - 1TET N1 22 1.465 3.111 0.048 - 1TET C20 23 1.363 3.302 0.162 - 1TET C21 24 1.239 2.692 0.214 - 1TET C22 25 1.362 2.633 0.196 - 1TET H1 26 1.513 2.723 0.486 - 1TET H2 27 1.294 2.829 0.519 - 1TET H3 28 0.834 3.030 0.243 - 1TET H4 29 0.582 2.816 0.553 - 1TET H5 30 0.522 2.984 0.558 - 1TET H6 31 0.668 2.946 0.646 - 1TET H7 32 0.820 2.777 0.582 - 1TET H8 33 1.066 2.707 0.538 - 1TET H9 34 0.915 2.882 0.021 - 1TET H10 35 1.006 2.984 -0.191 - 1TET H11 36 1.206 3.143 -0.173 - 1TET H12 37 1.218 3.078 0.244 - 1TET H13 38 1.362 3.259 -0.050 - 1TET H14 39 1.446 3.015 0.078 - 1TET H15 40 1.381 3.253 0.259 - 1TET H16 41 1.270 3.359 0.175 - 1TET H17 42 1.443 3.374 0.140 - 1TET H18 43 1.164 2.678 0.137 - 1TET H19 44 1.374 2.569 0.108 - 2TET C23 45 1.584 3.133 -0.022 - 2TET O3 46 1.600 3.237 -0.087 - 2TET C24 47 1.687 3.036 -0.027 - 2TET C25 48 1.779 3.027 -0.131 - 2TET C26 49 1.858 2.917 -0.153 - 2TET C27 50 1.852 2.808 -0.061 - 2TET C28 51 1.934 2.690 -0.087 - 2TET C29 52 2.013 2.625 0.009 - 2TET C30 53 2.071 2.505 -0.033 - 2TET C31 54 2.064 2.455 -0.170 - 2TET O4 55 2.133 2.338 -0.194 - 2TET C32 56 2.142 2.282 -0.326 - 2TET C33 57 1.985 2.517 -0.259 - 2TET C34 58 1.919 2.636 -0.215 - 2TET C35 59 2.050 2.678 0.142 - 2TET C36 60 2.050 2.594 0.251 - 2TET C37 61 2.097 2.638 0.377 - 2TET C38 62 2.148 2.763 0.393 - 2TET C39 63 2.146 2.853 0.288 - 2TET C40 64 2.099 2.808 0.163 - 2TET C41 65 2.206 2.986 0.300 - 2TET N2 66 2.110 3.083 0.241 - 2TET C42 67 2.342 2.988 0.232 - 2TET C43 68 1.755 2.806 0.043 - 2TET C44 69 1.682 2.926 0.059 - 2TET H20 70 1.782 3.111 -0.200 - 2TET H21 71 1.928 2.920 -0.236 - 2TET H22 72 2.114 2.445 0.046 - 2TET H23 73 2.207 2.194 -0.327 - 2TET H24 74 2.196 2.349 -0.393 - 2TET H25 75 2.042 2.258 -0.362 - 2TET H26 76 1.970 2.473 -0.357 - 2TET H27 77 1.844 2.678 -0.282 - 2TET H28 78 2.015 2.493 0.234 - 2TET H29 79 2.097 2.563 0.457 - 2TET H30 80 2.187 2.793 0.490 - 2TET H31 81 2.094 2.880 0.081 - 2TET H32 82 2.221 3.011 0.405 - 2TET H33 83 2.019 3.052 0.210 - 2TET H34 84 2.410 3.071 0.253 - 2TET H35 85 2.338 2.971 0.123 - 2TET H36 86 2.397 2.904 0.273 - 2TET H37 87 1.751 2.719 0.107 - 2TET H38 88 1.611 2.919 0.140 - 3TET C45 89 2.114 3.216 0.271 - 3TET O5 90 2.219 3.272 0.309 - 3TET C46 91 1.987 3.296 0.261 - 3TET C47 92 1.995 3.437 0.269 - 3TET C48 93 1.877 3.510 0.263 - 3TET C49 94 1.747 3.451 0.260 - 3TET C50 95 1.626 3.532 0.260 - 3TET C51 96 1.594 3.630 0.165 - 3TET C52 97 1.486 3.710 0.195 - 3TET C53 98 1.400 3.684 0.307 - 3TET O6 99 1.280 3.745 0.329 - 3TET C54 100 1.174 3.648 0.360 - 3TET C55 101 1.443 3.597 0.406 - 3TET C56 102 1.555 3.521 0.382 - 3TET C57 103 1.677 3.662 0.047 - 3TET C58 104 1.699 3.794 0.002 - 3TET C59 105 1.748 3.824 -0.123 - 3TET C60 106 1.766 3.716 -0.211 - 3TET C61 107 1.754 3.584 -0.174 - 3TET C62 108 1.709 3.555 -0.040 - 3TET C63 109 1.783 3.469 -0.274 - 3TET N3 110 1.661 3.398 -0.306 - 3TET C64 111 1.886 3.373 -0.209 - 3TET C65 112 1.741 3.309 0.260 - 3TET C66 113 1.861 3.234 0.256 - 3TET H39 114 2.093 3.483 0.270 - 3TET H40 115 1.882 3.617 0.244 - 3TET H41 116 1.463 3.798 0.134 - 3TET H42 117 1.178 3.621 0.466 - 3TET H43 118 1.176 3.557 0.301 - 3TET H44 119 1.076 3.693 0.345 - 3TET H45 120 1.390 3.573 0.498 - 3TET H46 121 1.584 3.447 0.456 - 3TET H47 122 1.675 3.876 0.069 - 3TET H48 123 1.781 3.920 -0.158 - 3TET H49 124 1.802 3.741 -0.311 - 3TET H50 125 1.692 3.451 -0.013 - 3TET H51 126 1.822 3.518 -0.363 - 3TET H52 127 1.630 3.332 -0.236 - 3TET H53 128 1.838 3.329 -0.121 - 3TET H54 129 1.976 3.425 -0.176 - 3TET H55 130 1.907 3.298 -0.285 - 3TET H56 131 1.647 3.256 0.255 - 3TET H57 132 1.855 3.126 0.254 - 4TET C67 133 1.581 3.413 -0.419 - 4TET O7 134 1.611 3.494 -0.507 - 4TET C68 135 1.464 3.335 -0.442 - 4TET C69 136 1.346 3.393 -0.492 - 4TET C70 137 1.230 3.313 -0.519 - 4TET C71 138 1.231 3.176 -0.481 - 4TET C72 139 1.107 3.094 -0.482 - 4TET C73 140 1.103 2.958 -0.522 - 4TET C74 141 0.984 2.886 -0.507 - 4TET C75 142 0.875 2.941 -0.441 - 4TET O8 143 0.757 2.873 -0.414 - 4TET C76 144 0.750 2.736 -0.458 - 4TET C77 145 0.875 3.071 -0.406 - 4TET C78 146 0.991 3.146 -0.423 - 4TET C79 147 1.212 2.895 -0.597 - 4TET C80 148 1.279 2.775 -0.558 - 4TET C81 149 1.374 2.710 -0.632 - 4TET C82 150 1.401 2.760 -0.762 - 4TET C83 151 1.338 2.876 -0.812 - 4TET C84 152 1.255 2.948 -0.724 - 4TET C85 153 1.358 2.931 -0.948 - 4TET N4 154 1.287 2.851 -1.041 - 4TET C86 155 1.509 2.942 -0.974 - 4TET C87 156 1.341 3.130 -0.404 - 4TET C88 157 1.454 3.204 -0.391 - 4TET H58 158 1.360 3.493 -0.531 - 4TET H59 159 1.143 3.355 -0.568 - 4TET H60 160 0.991 2.784 -0.540 - 4TET H61 161 0.719 2.725 -0.562 - 4TET H62 162 0.668 2.686 -0.406 - 4TET H63 163 0.842 2.677 -0.442 - 4TET H64 164 0.786 3.100 -0.351 - 4TET H65 165 0.983 3.252 -0.406 - 4TET H66 166 1.246 2.728 -0.466 - 4TET H67 167 1.426 2.625 -0.590 - 4TET H68 168 1.463 2.699 -0.827 - 4TET H69 169 1.212 3.043 -0.755 - 4TET H70 170 1.319 3.032 -0.965 - 4TET H71 171 1.334 2.770 -1.082 - 4TET H72 172 1.558 2.992 -0.890 - 4TET H73 173 1.527 3.002 -1.064 - 4TET H74 174 1.551 2.842 -0.976 - 4TET H75 175 1.339 3.029 -0.367 - 4TET H76 176 1.534 3.153 -0.339 - 5CAP C89 177 1.714 2.415 0.138 - 5CAP O9 178 1.589 2.479 0.164 - 5CAP H77 179 1.773 2.393 0.228 - 5CAP H78 180 1.768 2.484 0.073 - 5CAP H79 181 1.706 2.325 0.077 - 6CAP C90 182 0.900 3.066 -0.882 - 6CAP C91 183 0.938 2.935 -0.951 - 6CAP C92 184 0.852 2.932 -1.084 - 6CAP C93 185 0.916 2.822 -0.854 - 6CAP O10 186 1.081 2.949 -0.977 - 6CAP C94 187 1.150 2.851 -1.044 - 6CAP O11 188 1.100 2.767 -1.114 - 6CAP H80 189 0.924 3.154 -0.942 - 6CAP H81 190 0.960 3.073 -0.790 - 6CAP H82 191 0.795 3.075 -0.856 - 6CAP H83 192 0.877 3.012 -1.154 - 6CAP H84 193 0.746 2.941 -1.059 - 6CAP H85 194 0.862 2.835 -1.135 - 6CAP H86 195 1.007 2.805 -0.795 - 6CAP H87 196 0.830 2.837 -0.787 - 6CAP H88 197 0.891 2.729 -0.906 - 4.32058 4.32058 4.32058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162600.0 - 197 - 1TET C1 1 1.801 2.680 0.326 - 1TET O1 2 1.803 2.727 0.436 - 1TET C2 3 1.686 2.597 0.288 - 1TET C3 4 1.578 2.573 0.378 - 1TET C4 5 1.472 2.488 0.347 - 1TET C5 6 1.475 2.433 0.221 - 1TET C6 7 1.366 2.338 0.182 - 1TET C7 8 1.295 2.358 0.061 - 1TET C8 9 1.186 2.272 0.039 - 1TET C9 10 1.147 2.167 0.124 - 1TET O2 11 1.055 2.075 0.095 - 1TET C10 12 0.964 2.090 -0.017 - 1TET C11 13 1.209 2.167 0.252 - 1TET C12 14 1.323 2.247 0.276 - 1TET C13 15 1.322 2.465 -0.038 - 1TET C14 16 1.364 2.423 -0.167 - 1TET C15 17 1.392 2.518 -0.268 - 1TET C16 18 1.360 2.654 -0.233 - 1TET C17 19 1.303 2.693 -0.111 - 1TET C18 20 1.289 2.598 -0.010 - 1TET C19 21 1.275 2.841 -0.093 - 1TET N1 22 1.392 2.898 -0.019 - 1TET C20 23 1.146 2.864 -0.017 - 1TET C21 24 1.578 2.454 0.132 - 1TET C22 25 1.681 2.537 0.165 - 1TET H1 26 1.581 2.614 0.479 - 1TET H2 27 1.393 2.468 0.417 - 1TET H3 28 1.125 2.295 -0.049 - 1TET H4 29 0.896 2.175 -0.009 - 1TET H5 30 0.911 1.994 -0.013 - 1TET H6 31 1.014 2.097 -0.114 - 1TET H7 32 1.175 2.101 0.330 - 1TET H8 33 1.378 2.238 0.369 - 1TET H9 34 1.396 2.321 -0.185 - 1TET H10 35 1.431 2.484 -0.363 - 1TET H11 36 1.371 2.726 -0.314 - 1TET H12 37 1.240 2.624 0.083 - 1TET H13 38 1.262 2.896 -0.187 - 1TET H14 39 1.438 2.839 0.049 - 1TET H15 40 1.149 2.828 0.086 - 1TET H16 41 1.067 2.811 -0.071 - 1TET H17 42 1.114 2.968 -0.025 - 1TET H18 43 1.568 2.410 0.034 - 1TET H19 44 1.761 2.552 0.094 - 2TET C23 45 1.421 3.031 -0.020 - 2TET O3 46 1.359 3.108 -0.089 - 2TET C24 47 1.529 3.075 0.079 - 2TET C25 48 1.554 3.213 0.096 - 2TET C26 49 1.667 3.258 0.174 - 2TET C27 50 1.737 3.167 0.252 - 2TET C28 51 1.852 3.212 0.338 - 2TET C29 52 1.838 3.280 0.461 - 2TET C30 53 1.956 3.301 0.535 - 2TET C31 54 2.084 3.252 0.490 - 2TET O4 55 2.191 3.280 0.576 - 2TET C32 56 2.322 3.240 0.533 - 2TET C33 57 2.097 3.188 0.365 - 2TET C34 58 1.979 3.163 0.294 - 2TET C35 59 1.712 3.334 0.515 - 2TET C36 60 1.669 3.286 0.638 - 2TET C37 61 1.544 3.326 0.686 - 2TET C38 62 1.469 3.426 0.623 - 2TET C39 63 1.516 3.485 0.501 - 2TET C40 64 1.633 3.429 0.446 - 2TET C41 65 1.440 3.599 0.429 - 2TET N2 66 1.370 3.543 0.317 - 2TET C42 67 1.529 3.705 0.367 - 2TET C43 68 1.711 3.028 0.245 - 2TET C44 69 1.613 2.985 0.150 - 2TET H20 70 1.501 3.294 0.047 - 2TET H21 71 1.690 3.364 0.165 - 2TET H22 72 1.951 3.352 0.631 - 2TET H23 73 2.400 3.287 0.593 - 2TET H24 74 2.338 3.264 0.428 - 2TET H25 75 2.323 3.133 0.555 - 2TET H26 76 2.192 3.159 0.324 - 2TET H27 77 1.986 3.115 0.197 - 2TET H28 78 1.725 3.212 0.694 - 2TET H29 79 1.507 3.282 0.778 - 2TET H30 80 1.374 3.456 0.665 - 2TET H31 81 1.671 3.462 0.349 - 2TET H32 82 1.374 3.645 0.502 - 2TET H33 83 1.409 3.454 0.287 - 2TET H34 84 1.583 3.753 0.449 - 2TET H35 85 1.467 3.786 0.327 - 2TET H36 86 1.596 3.665 0.289 - 2TET H37 87 1.764 2.958 0.306 - 2TET H38 88 1.603 2.878 0.133 - 3TET C45 89 1.234 3.561 0.298 - 3TET O5 90 1.188 3.669 0.323 - 3TET C46 91 1.153 3.442 0.249 - 3TET C47 92 1.023 3.464 0.206 - 3TET C48 93 0.949 3.355 0.165 - 3TET C49 94 1.000 3.222 0.149 - 3TET C50 95 0.910 3.105 0.118 - 3TET C51 96 0.854 3.087 -0.014 - 3TET C52 97 0.765 2.975 -0.033 - 3TET C53 98 0.740 2.887 0.076 - 3TET O6 99 0.652 2.776 0.078 - 3TET C54 100 0.555 2.775 -0.023 - 3TET C55 101 0.796 2.903 0.193 - 3TET C56 102 0.892 3.012 0.213 - 3TET C57 103 0.875 3.189 -0.114 - 3TET C58 104 0.769 3.266 -0.157 - 3TET C59 105 0.788 3.368 -0.253 - 3TET C60 106 0.920 3.405 -0.286 - 3TET C61 107 1.026 3.331 -0.250 - 3TET C62 108 1.002 3.223 -0.170 - 3TET C63 109 1.158 3.374 -0.297 - 3TET N3 110 1.252 3.257 -0.328 - 3TET C64 111 1.231 3.458 -0.196 - 3TET C65 112 1.131 3.205 0.195 - 3TET C66 113 1.205 3.309 0.242 - 3TET H39 114 0.975 3.561 0.204 - 3TET H40 115 0.847 3.368 0.129 - 3TET H41 116 0.719 2.958 -0.130 - 3TET H42 117 0.464 2.720 0.002 - 3TET H43 118 0.603 2.741 -0.114 - 3TET H44 119 0.522 2.878 -0.040 - 3TET H45 120 0.785 2.835 0.277 - 3TET H46 121 0.930 3.032 0.313 - 3TET H47 122 0.675 3.237 -0.113 - 3TET H48 123 0.704 3.418 -0.300 - 3TET H49 124 0.934 3.484 -0.359 - 3TET H50 125 1.092 3.182 -0.128 - 3TET H51 126 1.146 3.434 -0.387 - 3TET H52 127 1.300 3.213 -0.250 - 3TET H53 128 1.173 3.549 -0.176 - 3TET H54 129 1.328 3.483 -0.237 - 3TET H55 130 1.242 3.405 -0.100 - 3TET H56 131 1.162 3.102 0.187 - 3TET H57 132 1.300 3.289 0.290 - 4TET C67 133 1.267 3.204 -0.454 - 4TET O7 134 1.184 3.234 -0.534 - 4TET C68 135 1.373 3.108 -0.485 - 4TET C69 136 1.359 3.026 -0.597 - 4TET C70 137 1.460 2.930 -0.621 - 4TET C71 138 1.560 2.907 -0.530 - 4TET C72 139 1.664 2.809 -0.569 - 4TET C73 140 1.807 2.838 -0.575 - 4TET C74 141 1.904 2.740 -0.600 - 4TET C75 142 1.862 2.610 -0.625 - 4TET O8 143 1.960 2.517 -0.657 - 4TET C76 144 1.963 2.395 -0.587 - 4TET C77 145 1.724 2.576 -0.622 - 4TET C78 146 1.629 2.676 -0.587 - 4TET C79 147 1.852 2.972 -0.576 - 4TET C80 148 1.972 3.007 -0.508 - 4TET C81 149 2.025 3.135 -0.508 - 4TET C82 150 1.958 3.235 -0.583 - 4TET C83 151 1.838 3.204 -0.657 - 4TET C84 152 1.790 3.073 -0.655 - 4TET C85 153 1.767 3.312 -0.730 - 4TET N4 154 1.853 3.367 -0.826 - 4TET C86 155 1.705 3.415 -0.637 - 4TET C87 156 1.574 2.990 -0.417 - 4TET C88 157 1.482 3.087 -0.399 - 4TET H58 158 1.277 3.040 -0.667 - 4TET H59 159 1.455 2.861 -0.705 - 4TET H60 160 2.013 2.743 -0.603 - 4TET H61 161 1.871 2.343 -0.616 - 4TET H62 162 1.962 2.407 -0.478 - 4TET H63 163 2.048 2.331 -0.612 - 4TET H64 164 1.694 2.473 -0.641 - 4TET H65 165 1.524 2.648 -0.577 - 4TET H66 166 2.020 2.943 -0.435 - 4TET H67 167 2.111 3.153 -0.445 - 4TET H68 168 1.994 3.337 -0.571 - 4TET H69 169 1.704 3.041 -0.713 - 4TET H70 170 1.681 3.267 -0.779 - 4TET H71 171 1.952 3.339 -0.819 - 4TET H72 172 1.783 3.469 -0.583 - 4TET H73 173 1.634 3.362 -0.573 - 4TET H74 174 1.648 3.489 -0.694 - 4TET H75 175 1.646 2.973 -0.339 - 4TET H76 176 1.491 3.128 -0.299 - 5CAP C89 177 2.001 2.787 0.260 - 5CAP O9 178 1.902 2.684 0.236 - 5CAP H77 179 2.075 2.752 0.333 - 5CAP H78 180 1.963 2.881 0.302 - 5CAP H79 181 2.052 2.807 0.166 - 6CAP C90 182 1.529 3.396 -1.150 - 6CAP C91 183 1.680 3.402 -1.139 - 6CAP C92 184 1.721 3.531 -1.227 - 6CAP C93 185 1.745 3.285 -1.200 - 6CAP O10 186 1.705 3.418 -0.999 - 6CAP C94 187 1.832 3.425 -0.948 - 6CAP O11 188 1.927 3.484 -0.995 - 6CAP H80 189 1.480 3.479 -1.101 - 6CAP H81 190 1.504 3.305 -1.096 - 6CAP H82 191 1.500 3.377 -1.254 - 6CAP H83 192 1.826 3.524 -1.256 - 6CAP H84 193 1.686 3.623 -1.180 - 6CAP H85 194 1.670 3.528 -1.324 - 6CAP H86 195 1.738 3.287 -1.309 - 6CAP H87 196 1.852 3.276 -1.181 - 6CAP H88 197 1.696 3.194 -1.163 - 4.32684 4.32684 4.32684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 163000.0 - 197 - 1TET C1 1 1.253 2.433 0.980 - 1TET O1 2 1.308 2.325 0.950 - 1TET C2 3 1.287 2.546 0.895 - 1TET C3 4 1.346 2.530 0.765 - 1TET C4 5 1.372 2.643 0.684 - 1TET C5 6 1.335 2.770 0.730 - 1TET C6 7 1.341 2.895 0.643 - 1TET C7 8 1.291 2.906 0.510 - 1TET C8 9 1.297 3.030 0.443 - 1TET C9 10 1.358 3.144 0.503 - 1TET O2 11 1.355 3.272 0.455 - 1TET C10 12 1.292 3.293 0.327 - 1TET C11 13 1.423 3.127 0.627 - 1TET C12 14 1.415 3.004 0.695 - 1TET C13 15 1.230 2.794 0.434 - 1TET C14 16 1.132 2.710 0.493 - 1TET C15 17 1.071 2.609 0.419 - 1TET C16 18 1.104 2.586 0.287 - 1TET C17 19 1.202 2.667 0.225 - 1TET C18 20 1.260 2.773 0.303 - 1TET C19 21 1.248 2.650 0.080 - 1TET N1 22 1.393 2.665 0.069 - 1TET C20 23 1.169 2.755 0.000 - 1TET C21 24 1.284 2.787 0.860 - 1TET C22 25 1.256 2.678 0.940 - 1TET H1 26 1.376 2.431 0.733 - 1TET H2 27 1.415 2.615 0.589 - 1TET H3 28 1.253 3.038 0.344 - 1TET H4 29 1.281 3.400 0.313 - 1TET H5 30 1.188 3.255 0.321 - 1TET H6 31 1.347 3.249 0.244 - 1TET H7 32 1.484 3.197 0.684 - 1TET H8 33 1.455 3.003 0.796 - 1TET H9 34 1.116 2.721 0.600 - 1TET H10 35 0.999 2.547 0.474 - 1TET H11 36 1.068 2.498 0.236 - 1TET H12 37 1.334 2.837 0.257 - 1TET H13 38 1.211 2.555 0.043 - 1TET H14 39 1.438 2.753 0.093 - 1TET H15 40 1.194 2.856 0.036 - 1TET H16 41 1.062 2.738 0.019 - 1TET H17 42 1.198 2.747 -0.105 - 1TET H18 43 1.265 2.887 0.899 - 1TET H19 44 1.225 2.702 1.041 - 2TET C23 45 1.479 2.560 0.059 - 2TET O3 46 1.428 2.450 0.069 - 2TET C24 47 1.625 2.574 0.078 - 2TET C25 48 1.690 2.698 0.067 - 2TET C26 49 1.827 2.704 0.088 - 2TET C27 50 1.902 2.592 0.123 - 2TET C28 51 2.041 2.611 0.160 - 2TET C29 52 2.145 2.653 0.070 - 2TET C30 53 2.270 2.682 0.129 - 2TET C31 54 2.302 2.674 0.265 - 2TET O4 55 2.428 2.710 0.307 - 2TET C32 56 2.468 2.660 0.440 - 2TET C33 57 2.204 2.620 0.345 - 2TET C34 58 2.078 2.594 0.293 - 2TET C35 59 2.120 2.672 -0.072 - 2TET C36 60 2.165 2.794 -0.132 - 2TET C37 61 2.139 2.820 -0.265 - 2TET C38 62 2.085 2.723 -0.344 - 2TET C39 63 2.044 2.596 -0.289 - 2TET C40 64 2.059 2.575 -0.149 - 2TET C41 65 1.971 2.497 -0.374 - 2TET N2 66 1.824 2.511 -0.369 - 2TET C42 67 1.991 2.354 -0.340 - 2TET C43 68 1.839 2.470 0.139 - 2TET C44 69 1.705 2.459 0.112 - 2TET H20 70 1.639 2.791 0.040 - 2TET H21 71 1.869 2.801 0.064 - 2TET H22 72 2.362 2.701 0.076 - 2TET H23 73 2.578 2.648 0.437 - 2TET H24 74 2.426 2.561 0.461 - 2TET H25 75 2.451 2.733 0.520 - 2TET H26 76 2.218 2.607 0.452 - 2TET H27 77 1.998 2.569 0.364 - 2TET H28 78 2.199 2.878 -0.072 - 2TET H29 79 2.165 2.919 -0.300 - 2TET H30 80 2.073 2.747 -0.449 - 2TET H31 81 2.028 2.482 -0.104 - 2TET H32 82 2.003 2.511 -0.479 - 2TET H33 83 1.781 2.525 -0.278 - 2TET H34 84 1.933 2.292 -0.408 - 2TET H35 85 1.955 2.337 -0.238 - 2TET H36 86 2.098 2.331 -0.341 - 2TET H37 87 1.892 2.379 0.165 - 2TET H38 88 1.663 2.360 0.130 - 3TET C45 89 1.732 2.494 -0.470 - 3TET O5 90 1.770 2.459 -0.582 - 3TET C46 91 1.590 2.541 -0.455 - 3TET C47 92 1.528 2.545 -0.327 - 3TET C48 93 1.398 2.588 -0.322 - 3TET C49 94 1.323 2.623 -0.429 - 3TET C50 95 1.172 2.652 -0.402 - 3TET C51 96 1.099 2.760 -0.459 - 3TET C52 97 0.967 2.780 -0.416 - 3TET C53 98 0.902 2.696 -0.323 - 3TET O6 99 0.779 2.738 -0.283 - 3TET C54 100 0.725 2.675 -0.170 - 3TET C55 101 0.974 2.583 -0.266 - 3TET C56 102 1.105 2.568 -0.310 - 3TET C57 103 1.166 2.861 -0.545 - 3TET C58 104 1.121 2.892 -0.672 - 3TET C59 105 1.197 2.978 -0.752 - 3TET C60 106 1.310 3.043 -0.695 - 3TET C61 107 1.356 3.013 -0.566 - 3TET C62 108 1.283 2.922 -0.497 - 3TET C63 109 1.475 3.075 -0.501 - 3TET N3 110 1.448 3.221 -0.475 - 3TET C64 111 1.596 3.055 -0.592 - 3TET C65 112 1.381 2.617 -0.554 - 3TET C66 113 1.514 2.582 -0.567 - 3TET H39 114 1.586 2.523 -0.239 - 3TET H40 115 1.349 2.604 -0.226 - 3TET H41 116 0.916 2.871 -0.446 - 3TET H42 117 0.623 2.706 -0.150 - 3TET H43 118 0.790 2.700 -0.085 - 3TET H44 119 0.722 2.567 -0.185 - 3TET H45 120 0.942 2.518 -0.185 - 3TET H46 121 1.171 2.488 -0.274 - 3TET H47 122 1.031 2.840 -0.700 - 3TET H48 123 1.177 2.989 -0.858 - 3TET H49 124 1.367 3.109 -0.761 - 3TET H50 125 1.313 2.900 -0.395 - 3TET H51 126 1.492 3.025 -0.405 - 3TET H52 127 1.426 3.280 -0.554 - 3TET H53 128 1.581 3.109 -0.686 - 3TET H54 129 1.608 2.947 -0.607 - 3TET H55 130 1.685 3.090 -0.539 - 3TET H56 131 1.322 2.634 -0.643 - 3TET H57 132 1.558 2.573 -0.666 - 4TET C67 133 1.511 3.281 -0.363 - 4TET O7 134 1.566 3.212 -0.280 - 4TET C68 135 1.495 3.426 -0.338 - 4TET C69 136 1.600 3.497 -0.278 - 4TET C70 137 1.583 3.630 -0.240 - 4TET C71 138 1.469 3.707 -0.272 - 4TET C72 139 1.460 3.847 -0.234 - 4TET C73 140 1.422 3.953 -0.321 - 4TET C74 141 1.414 4.084 -0.276 - 4TET C75 142 1.449 4.120 -0.147 - 4TET O8 143 1.441 4.248 -0.101 - 4TET C76 144 1.517 4.299 0.010 - 4TET C77 145 1.484 4.017 -0.053 - 4TET C78 146 1.489 3.884 -0.100 - 4TET C79 147 1.397 3.932 -0.462 - 4TET C80 148 1.289 3.996 -0.526 - 4TET C81 149 1.248 3.966 -0.653 - 4TET C82 150 1.322 3.871 -0.729 - 4TET C83 151 1.433 3.808 -0.672 - 4TET C84 152 1.473 3.846 -0.541 - 4TET C85 153 1.511 3.716 -0.757 - 4TET N4 154 1.490 3.583 -0.701 - 4TET C86 155 1.661 3.745 -0.764 - 4TET C87 156 1.368 3.636 -0.332 - 4TET C88 157 1.383 3.502 -0.375 - 4TET H58 158 1.695 3.447 -0.257 - 4TET H59 159 1.670 3.683 -0.204 - 4TET H60 160 1.391 4.159 -0.351 - 4TET H61 161 1.547 4.401 -0.015 - 4TET H62 162 1.612 4.249 0.034 - 4TET H63 163 1.460 4.312 0.103 - 4TET H64 164 1.505 4.027 0.053 - 4TET H65 165 1.516 3.814 -0.022 - 4TET H66 166 1.231 4.060 -0.461 - 4TET H67 167 1.160 4.006 -0.703 - 4TET H68 168 1.285 3.850 -0.829 - 4TET H69 169 1.564 3.801 -0.500 - 4TET H70 170 1.471 3.729 -0.858 - 4TET H71 171 1.533 3.558 -0.613 - 4TET H72 172 1.712 3.688 -0.844 - 4TET H73 173 1.703 3.719 -0.665 - 4TET H74 174 1.681 3.851 -0.781 - 4TET H75 175 1.283 3.694 -0.368 - 4TET H76 176 1.301 3.458 -0.431 - 5CAP C89 177 1.174 2.343 1.183 - 5CAP O9 178 1.182 2.449 1.091 - 5CAP H77 179 1.261 2.276 1.187 - 5CAP H78 180 1.084 2.282 1.175 - 5CAP H79 181 1.158 2.391 1.279 - 6CAP C90 182 1.089 3.480 -0.742 - 6CAP C91 183 1.180 3.465 -0.864 - 6CAP C92 184 1.113 3.540 -0.981 - 6CAP C93 185 1.189 3.318 -0.897 - 6CAP O10 186 1.304 3.531 -0.845 - 6CAP C94 187 1.393 3.498 -0.737 - 6CAP O11 188 1.412 3.384 -0.695 - 6CAP H80 189 0.998 3.423 -0.761 - 6CAP H81 190 1.061 3.580 -0.708 - 6CAP H82 191 1.133 3.437 -0.651 - 6CAP H83 192 1.010 3.505 -0.995 - 6CAP H84 193 1.172 3.521 -1.071 - 6CAP H85 194 1.118 3.650 -0.974 - 6CAP H86 195 1.101 3.277 -0.945 - 6CAP H87 196 1.279 3.300 -0.959 - 6CAP H88 197 1.206 3.259 -0.806 - 4.31746 4.31746 4.31746 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 163200.0 - 197 - 1TET C1 1 1.223 3.172 -0.433 - 1TET O1 2 1.340 3.133 -0.450 - 1TET C2 3 1.165 3.166 -0.291 - 1TET C3 4 1.033 3.201 -0.268 - 1TET C4 5 0.980 3.177 -0.140 - 1TET C5 6 1.052 3.129 -0.029 - 1TET C6 7 0.999 3.133 0.112 - 1TET C7 8 1.007 3.025 0.204 - 1TET C8 9 0.973 3.044 0.341 - 1TET C9 10 0.932 3.168 0.385 - 1TET O2 11 0.914 3.170 0.526 - 1TET C10 12 0.903 3.296 0.590 - 1TET C11 13 0.913 3.274 0.292 - 1TET C12 14 0.936 3.255 0.158 - 1TET C13 15 1.047 2.887 0.158 - 1TET C14 16 1.007 2.841 0.029 - 1TET C15 17 1.062 2.718 -0.014 - 1TET C16 18 1.144 2.644 0.075 - 1TET C17 19 1.184 2.696 0.195 - 1TET C18 20 1.140 2.820 0.238 - 1TET C19 21 1.279 2.621 0.284 - 1TET N1 22 1.412 2.603 0.222 - 1TET C20 23 1.222 2.481 0.319 - 1TET C21 24 1.182 3.097 -0.058 - 1TET C22 25 1.237 3.100 -0.188 - 1TET H1 26 0.976 3.247 -0.347 - 1TET H2 27 0.874 3.205 -0.131 - 1TET H3 28 0.978 2.958 0.407 - 1TET H4 29 0.971 3.372 0.550 - 1TET H5 30 0.926 3.286 0.697 - 1TET H6 31 0.802 3.332 0.577 - 1TET H7 32 0.876 3.368 0.331 - 1TET H8 33 0.917 3.336 0.089 - 1TET H9 34 0.937 2.901 -0.030 - 1TET H10 35 1.043 2.681 -0.113 - 1TET H11 36 1.189 2.551 0.045 - 1TET H12 37 1.176 2.864 0.330 - 1TET H13 38 1.294 2.679 0.377 - 1TET H14 39 1.411 2.600 0.120 - 1TET H15 40 1.119 2.485 0.356 - 1TET H16 41 1.287 2.437 0.395 - 1TET H17 42 1.217 2.413 0.233 - 1TET H18 43 1.239 3.060 0.027 - 1TET H19 44 1.334 3.056 -0.207 - 2TET C23 45 1.530 2.571 0.287 - 2TET O3 46 1.527 2.570 0.410 - 2TET C24 47 1.657 2.547 0.212 - 2TET C25 48 1.660 2.501 0.077 - 2TET C26 49 1.784 2.475 0.012 - 2TET C27 50 1.906 2.493 0.081 - 2TET C28 51 2.034 2.467 0.014 - 2TET C29 52 2.149 2.550 0.028 - 2TET C30 53 2.270 2.513 -0.031 - 2TET C31 54 2.276 2.389 -0.101 - 2TET O4 55 2.389 2.328 -0.159 - 2TET C32 56 2.523 2.381 -0.140 - 2TET C33 57 2.163 2.311 -0.115 - 2TET C34 58 2.040 2.347 -0.057 - 2TET C35 59 2.136 2.683 0.098 - 2TET C36 60 2.227 2.721 0.203 - 2TET C37 61 2.220 2.848 0.262 - 2TET C38 62 2.126 2.939 0.209 - 2TET C39 63 2.041 2.909 0.100 - 2TET C40 64 2.053 2.783 0.041 - 2TET C41 65 1.945 3.018 0.054 - 2TET N2 66 1.839 2.960 -0.028 - 2TET C42 67 2.017 3.129 -0.024 - 2TET C43 68 1.898 2.531 0.216 - 2TET C44 69 1.775 2.566 0.277 - 2TET H20 70 1.566 2.487 0.024 - 2TET H21 71 1.786 2.442 -0.092 - 2TET H22 72 2.357 2.576 -0.033 - 2TET H23 73 2.568 2.372 -0.041 - 2TET H24 74 2.530 2.486 -0.167 - 2TET H25 75 2.585 2.319 -0.206 - 2TET H26 76 2.166 2.215 -0.165 - 2TET H27 77 1.956 2.278 -0.064 - 2TET H28 78 2.296 2.647 0.241 - 2TET H29 79 2.275 2.867 0.354 - 2TET H30 80 2.102 3.033 0.257 - 2TET H31 81 1.993 2.751 -0.043 - 2TET H32 82 1.897 3.062 0.142 - 2TET H33 83 1.859 2.941 -0.126 - 2TET H34 84 1.943 3.190 -0.076 - 2TET H35 85 2.083 3.092 -0.103 - 2TET H36 86 2.064 3.195 0.050 - 2TET H37 87 1.990 2.544 0.273 - 2TET H38 88 1.774 2.610 0.376 - 3TET C45 89 1.716 2.921 0.011 - 3TET O5 90 1.677 2.963 0.123 - 3TET C46 91 1.639 2.842 -0.079 - 3TET C47 92 1.697 2.781 -0.189 - 3TET C48 93 1.613 2.715 -0.280 - 3TET C49 94 1.473 2.715 -0.269 - 3TET C50 95 1.382 2.642 -0.363 - 3TET C51 96 1.402 2.637 -0.499 - 3TET C52 97 1.319 2.550 -0.574 - 3TET C53 98 1.212 2.476 -0.521 - 3TET O6 99 1.143 2.404 -0.614 - 3TET C54 100 1.016 2.355 -0.570 - 3TET C55 101 1.188 2.484 -0.383 - 3TET C56 102 1.280 2.562 -0.308 - 3TET C57 103 1.507 2.709 -0.571 - 3TET C58 104 1.601 2.631 -0.640 - 3TET C59 105 1.711 2.681 -0.706 - 3TET C60 106 1.717 2.821 -0.718 - 3TET C61 107 1.621 2.905 -0.656 - 3TET C62 108 1.518 2.849 -0.580 - 3TET C63 109 1.624 3.052 -0.681 - 3TET N3 110 1.607 3.126 -0.560 - 3TET C64 111 1.516 3.086 -0.783 - 3TET C65 112 1.416 2.777 -0.156 - 3TET C66 113 1.498 2.833 -0.053 - 3TET H39 114 1.803 2.783 -0.216 - 3TET H40 115 1.665 2.671 -0.365 - 3TET H41 116 1.346 2.542 -0.679 - 3TET H42 117 0.970 2.308 -0.657 - 3TET H43 118 0.963 2.447 -0.544 - 3TET H44 119 1.032 2.279 -0.493 - 3TET H45 120 1.110 2.433 -0.329 - 3TET H46 121 1.271 2.560 -0.200 - 3TET H47 122 1.598 2.524 -0.618 - 3TET H48 123 1.791 2.622 -0.747 - 3TET H49 124 1.808 2.863 -0.760 - 3TET H50 125 1.444 2.918 -0.540 - 3TET H51 126 1.725 3.072 -0.717 - 3TET H52 127 1.518 3.119 -0.508 - 3TET H53 128 1.420 3.058 -0.739 - 3TET H54 129 1.535 3.032 -0.877 - 3TET H55 130 1.519 3.193 -0.804 - 3TET H56 131 1.307 2.773 -0.153 - 3TET H57 132 1.443 2.882 0.027 - 4TET C67 133 1.707 3.200 -0.498 - 4TET O7 134 1.816 3.214 -0.556 - 4TET C68 135 1.693 3.244 -0.358 - 4TET C69 136 1.748 3.367 -0.321 - 4TET C70 137 1.729 3.409 -0.190 - 4TET C71 138 1.655 3.337 -0.096 - 4TET C72 139 1.629 3.398 0.042 - 4TET C73 140 1.583 3.529 0.056 - 4TET C74 141 1.569 3.584 0.187 - 4TET C75 142 1.616 3.519 0.304 - 4TET O8 143 1.613 3.566 0.435 - 4TET C76 144 1.597 3.704 0.455 - 4TET C77 145 1.683 3.395 0.283 - 4TET C78 146 1.682 3.335 0.157 - 4TET C79 147 1.550 3.621 -0.056 - 4TET C80 148 1.590 3.756 -0.062 - 4TET C81 149 1.563 3.834 -0.178 - 4TET C82 150 1.478 3.781 -0.282 - 4TET C83 151 1.416 3.661 -0.260 - 4TET C84 152 1.460 3.578 -0.154 - 4TET C85 153 1.316 3.606 -0.361 - 4TET N4 154 1.197 3.563 -0.290 - 4TET C86 155 1.370 3.486 -0.435 - 4TET C87 156 1.617 3.208 -0.130 - 4TET C88 157 1.630 3.160 -0.261 - 4TET H58 158 1.804 3.417 -0.399 - 4TET H59 159 1.756 3.511 -0.166 - 4TET H60 160 1.522 3.681 0.195 - 4TET H61 161 1.489 3.724 0.451 - 4TET H62 162 1.654 3.763 0.382 - 4TET H63 163 1.632 3.738 0.553 - 4TET H64 164 1.735 3.351 0.367 - 4TET H65 165 1.733 3.242 0.136 - 4TET H66 166 1.652 3.788 0.022 - 4TET H67 167 1.610 3.931 -0.184 - 4TET H68 168 1.458 3.844 -0.367 - 4TET H69 169 1.421 3.478 -0.143 - 4TET H70 170 1.284 3.679 -0.435 - 4TET H71 171 1.207 3.480 -0.231 - 4TET H72 172 1.464 3.511 -0.486 - 4TET H73 173 1.294 3.449 -0.506 - 4TET H74 174 1.395 3.404 -0.368 - 4TET H75 175 1.559 3.149 -0.061 - 4TET H76 176 1.598 3.063 -0.296 - 5CAP C89 177 1.190 3.196 -0.668 - 5CAP O9 178 1.139 3.213 -0.532 - 5CAP H77 179 1.188 3.092 -0.700 - 5CAP H78 180 1.291 3.235 -0.681 - 5CAP H79 181 1.126 3.248 -0.739 - 6CAP C90 182 0.765 3.473 -0.188 - 6CAP C91 183 0.832 3.590 -0.264 - 6CAP C92 184 0.789 3.710 -0.185 - 6CAP C93 185 0.784 3.592 -0.404 - 6CAP O10 186 0.975 3.556 -0.250 - 6CAP C94 187 1.073 3.606 -0.326 - 6CAP O11 188 1.057 3.697 -0.403 - 6CAP H80 189 0.657 3.487 -0.182 - 6CAP H81 190 0.796 3.454 -0.085 - 6CAP H82 191 0.787 3.380 -0.240 - 6CAP H83 192 0.681 3.730 -0.175 - 6CAP H84 193 0.844 3.798 -0.220 - 6CAP H85 194 0.816 3.702 -0.079 - 6CAP H86 195 0.838 3.517 -0.463 - 6CAP H87 196 0.679 3.565 -0.396 - 6CAP H88 197 0.794 3.691 -0.450 - 4.32876 4.32876 4.32876 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 163600.0 - 197 - 1TET C1 1 1.444 2.221 0.859 - 1TET O1 2 1.554 2.193 0.812 - 1TET C2 3 1.399 2.357 0.827 - 1TET C3 4 1.458 2.439 0.729 - 1TET C4 5 1.409 2.572 0.708 - 1TET C5 6 1.305 2.622 0.787 - 1TET C6 7 1.265 2.759 0.763 - 1TET C7 8 1.217 2.806 0.638 - 1TET C8 9 1.192 2.944 0.625 - 1TET C9 10 1.210 3.033 0.734 - 1TET O2 11 1.200 3.169 0.731 - 1TET C10 12 1.211 3.237 0.603 - 1TET C11 13 1.240 2.977 0.853 - 1TET C12 14 1.265 2.849 0.875 - 1TET C13 15 1.194 2.720 0.526 - 1TET C14 16 1.102 2.615 0.538 - 1TET C15 17 1.076 2.534 0.423 - 1TET C16 18 1.134 2.563 0.303 - 1TET C17 19 1.213 2.682 0.289 - 1TET C18 20 1.242 2.760 0.401 - 1TET C19 21 1.282 2.706 0.156 - 1TET N1 22 1.426 2.689 0.161 - 1TET C20 23 1.269 2.854 0.113 - 1TET C21 24 1.242 2.541 0.887 - 1TET C22 25 1.295 2.413 0.910 - 1TET H1 26 1.538 2.398 0.667 - 1TET H2 27 1.467 2.625 0.633 - 1TET H3 28 1.156 2.973 0.527 - 1TET H4 29 1.118 3.235 0.544 - 1TET H5 30 1.287 3.190 0.540 - 1TET H6 31 1.238 3.341 0.617 - 1TET H7 32 1.244 3.040 0.941 - 1TET H8 33 1.284 2.806 0.973 - 1TET H9 34 1.063 2.585 0.634 - 1TET H10 35 1.023 2.440 0.438 - 1TET H11 36 1.117 2.506 0.211 - 1TET H12 37 1.305 2.848 0.399 - 1TET H13 38 1.236 2.652 0.073 - 1TET H14 39 1.482 2.767 0.193 - 1TET H15 40 1.164 2.884 0.108 - 1TET H16 41 1.320 2.874 0.018 - 1TET H17 42 1.320 2.921 0.183 - 1TET H18 43 1.150 2.577 0.933 - 1TET H19 44 1.246 2.353 0.987 - 2TET C23 45 1.487 2.568 0.135 - 2TET O3 46 1.430 2.466 0.097 - 2TET C24 47 1.633 2.561 0.154 - 2TET C25 48 1.722 2.667 0.144 - 2TET C26 49 1.862 2.653 0.165 - 2TET C27 50 1.909 2.528 0.204 - 2TET C28 51 2.051 2.523 0.241 - 2TET C29 52 2.167 2.577 0.166 - 2TET C30 53 2.292 2.581 0.228 - 2TET C31 54 2.310 2.537 0.357 - 2TET O4 55 2.436 2.542 0.409 - 2TET C32 56 2.468 2.457 0.521 - 2TET C33 57 2.201 2.490 0.429 - 2TET C34 58 2.072 2.481 0.370 - 2TET C35 59 2.156 2.626 0.029 - 2TET C36 60 2.223 2.736 -0.013 - 2TET C37 61 2.203 2.789 -0.141 - 2TET C38 62 2.125 2.718 -0.230 - 2TET C39 63 2.059 2.599 -0.191 - 2TET C40 64 2.077 2.553 -0.065 - 2TET C41 65 1.976 2.528 -0.298 - 2TET N2 66 1.837 2.563 -0.275 - 2TET C42 67 1.981 2.377 -0.293 - 2TET C43 68 1.828 2.422 0.219 - 2TET C44 69 1.692 2.433 0.192 - 2TET H20 70 1.695 2.768 0.116 - 2TET H21 71 1.929 2.738 0.154 - 2TET H22 72 2.382 2.612 0.174 - 2TET H23 73 2.569 2.479 0.560 - 2TET H24 74 2.466 2.353 0.490 - 2TET H25 75 2.406 2.468 0.611 - 2TET H26 76 2.201 2.440 0.526 - 2TET H27 77 1.994 2.434 0.426 - 2TET H28 78 2.287 2.793 0.054 - 2TET H29 79 2.243 2.886 -0.172 - 2TET H30 80 2.108 2.752 -0.331 - 2TET H31 81 2.039 2.455 -0.039 - 2TET H32 82 2.008 2.565 -0.395 - 2TET H33 83 1.786 2.519 -0.197 - 2TET H34 84 1.916 2.339 -0.373 - 2TET H35 85 1.937 2.343 -0.198 - 2TET H36 86 2.081 2.332 -0.302 - 2TET H37 87 1.873 2.327 0.247 - 2TET H38 88 1.626 2.347 0.197 - 3TET C45 89 1.769 2.646 -0.363 - 3TET O5 90 1.823 2.700 -0.460 - 3TET C46 91 1.630 2.688 -0.343 - 3TET C47 92 1.572 2.684 -0.220 - 3TET C48 93 1.434 2.688 -0.203 - 3TET C49 94 1.350 2.716 -0.314 - 3TET C50 95 1.200 2.720 -0.286 - 3TET C51 96 1.117 2.819 -0.352 - 3TET C52 97 0.980 2.821 -0.313 - 3TET C53 98 0.921 2.737 -0.218 - 3TET O6 99 0.788 2.735 -0.185 - 3TET C54 100 0.725 2.860 -0.154 - 3TET C55 101 1.008 2.643 -0.153 - 3TET C56 102 1.143 2.632 -0.199 - 3TET C57 103 1.170 2.925 -0.444 - 3TET C58 104 1.116 2.942 -0.572 - 3TET C59 105 1.172 3.030 -0.665 - 3TET C60 106 1.277 3.114 -0.622 - 3TET C61 107 1.332 3.101 -0.498 - 3TET C62 108 1.286 3.001 -0.406 - 3TET C63 109 1.447 3.190 -0.445 - 3TET N3 110 1.410 3.335 -0.450 - 3TET C64 111 1.576 3.169 -0.534 - 3TET C65 112 1.411 2.730 -0.440 - 3TET C66 113 1.547 2.715 -0.453 - 3TET H39 114 1.635 2.660 -0.135 - 3TET H40 115 1.396 2.694 -0.101 - 3TET H41 116 0.920 2.903 -0.354 - 3TET H42 117 0.790 2.941 -0.121 - 3TET H43 118 0.641 2.844 -0.086 - 3TET H44 119 0.692 2.907 -0.246 - 3TET H45 120 0.965 2.579 -0.077 - 3TET H46 121 1.202 2.547 -0.163 - 3TET H47 122 1.037 2.875 -0.605 - 3TET H48 123 1.137 3.032 -0.768 - 3TET H49 124 1.308 3.188 -0.696 - 3TET H50 125 1.325 2.999 -0.306 - 3TET H51 126 1.472 3.157 -0.343 - 3TET H52 127 1.418 3.380 -0.542 - 3TET H53 128 1.665 3.216 -0.493 - 3TET H54 129 1.548 3.209 -0.632 - 3TET H55 130 1.580 3.060 -0.544 - 3TET H56 131 1.346 2.747 -0.526 - 3TET H57 132 1.600 2.723 -0.548 - 4TET C67 133 1.407 3.422 -0.348 - 4TET O7 134 1.431 3.383 -0.235 - 4TET C68 135 1.389 3.566 -0.374 - 4TET C69 136 1.448 3.658 -0.288 - 4TET C70 137 1.430 3.798 -0.310 - 4TET C71 138 1.345 3.846 -0.411 - 4TET C72 139 1.324 3.993 -0.431 - 4TET C73 140 1.310 4.065 -0.554 - 4TET C74 141 1.291 4.203 -0.548 - 4TET C75 142 1.271 4.269 -0.428 - 4TET O8 143 1.233 4.402 -0.442 - 4TET C76 144 1.140 4.460 -0.343 - 4TET C77 145 1.279 4.196 -0.308 - 4TET C78 146 1.306 4.062 -0.311 - 4TET C79 147 1.329 3.999 -0.682 - 4TET C80 148 1.240 4.030 -0.785 - 4TET C81 149 1.241 3.955 -0.904 - 4TET C82 150 1.332 3.852 -0.930 - 4TET C83 151 1.422 3.828 -0.823 - 4TET C84 152 1.426 3.906 -0.704 - 4TET C85 153 1.534 3.731 -0.846 - 4TET N4 154 1.511 3.612 -0.769 - 4TET C86 155 1.675 3.788 -0.812 - 4TET C87 156 1.279 3.752 -0.489 - 4TET C88 157 1.305 3.614 -0.478 - 4TET H58 158 1.523 3.624 -0.218 - 4TET H59 159 1.487 3.853 -0.236 - 4TET H60 160 1.275 4.267 -0.634 - 4TET H61 161 1.196 4.490 -0.253 - 4TET H62 162 1.064 4.388 -0.311 - 4TET H63 163 1.086 4.545 -0.384 - 4TET H64 164 1.257 4.240 -0.210 - 4TET H65 165 1.324 4.020 -0.213 - 4TET H66 166 1.164 4.107 -0.772 - 4TET H67 167 1.171 3.978 -0.985 - 4TET H68 168 1.346 3.796 -1.021 - 4TET H69 169 1.502 3.879 -0.631 - 4TET H70 170 1.540 3.703 -0.952 - 4TET H71 171 1.486 3.619 -0.670 - 4TET H72 172 1.679 3.894 -0.836 - 4TET H73 173 1.752 3.741 -0.873 - 4TET H74 174 1.704 3.770 -0.708 - 4TET H75 175 1.199 3.775 -0.557 - 4TET H76 176 1.252 3.539 -0.537 - 5CAP C89 177 1.420 2.006 0.951 - 5CAP O9 178 1.373 2.141 0.940 - 5CAP H77 179 1.516 2.004 1.005 - 5CAP H78 180 1.424 1.979 0.845 - 5CAP H79 181 1.349 1.943 1.006 - 6CAP C90 182 1.223 3.362 -0.997 - 6CAP C91 183 1.372 3.387 -1.033 - 6CAP C92 184 1.378 3.411 -1.184 - 6CAP C93 185 1.459 3.258 -1.004 - 6CAP O10 186 1.432 3.495 -0.962 - 6CAP C94 187 1.446 3.503 -0.823 - 6CAP O11 188 1.422 3.414 -0.740 - 6CAP H80 189 1.159 3.449 -1.015 - 6CAP H81 190 1.214 3.331 -0.892 - 6CAP H82 191 1.176 3.283 -1.055 - 6CAP H83 192 1.339 3.324 -1.237 - 6CAP H84 193 1.480 3.427 -1.218 - 6CAP H85 194 1.322 3.502 -1.211 - 6CAP H86 195 1.565 3.274 -1.029 - 6CAP H87 196 1.449 3.220 -0.901 - 6CAP H88 197 1.419 3.178 -1.068 - 4.30965 4.30965 4.30965 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 163800.0 - 197 - 1TET C1 1 1.507 2.247 0.926 - 1TET O1 2 1.623 2.241 0.883 - 1TET C2 3 1.415 2.348 0.871 - 1TET C3 4 1.452 2.451 0.783 - 1TET C4 5 1.369 2.557 0.743 - 1TET C5 6 1.233 2.557 0.788 - 1TET C6 7 1.146 2.682 0.766 - 1TET C7 8 1.111 2.718 0.634 - 1TET C8 9 1.052 2.842 0.618 - 1TET C9 10 1.006 2.920 0.719 - 1TET O2 11 0.939 3.040 0.691 - 1TET C10 12 0.861 3.097 0.792 - 1TET C11 13 1.028 2.875 0.850 - 1TET C12 14 1.103 2.756 0.873 - 1TET C13 15 1.120 2.628 0.518 - 1TET C14 16 1.099 2.488 0.520 - 1TET C15 17 1.120 2.406 0.406 - 1TET C16 18 1.157 2.461 0.286 - 1TET C17 19 1.173 2.600 0.276 - 1TET C18 20 1.158 2.674 0.392 - 1TET C19 21 1.217 2.658 0.147 - 1TET N1 22 1.363 2.669 0.157 - 1TET C20 23 1.157 2.802 0.108 - 1TET C21 24 1.192 2.451 0.870 - 1TET C22 25 1.287 2.353 0.917 - 1TET H1 26 1.559 2.453 0.759 - 1TET H2 27 1.408 2.642 0.688 - 1TET H3 28 1.020 2.874 0.520 - 1TET H4 29 0.902 3.098 0.894 - 1TET H5 30 0.763 3.049 0.801 - 1TET H6 31 0.838 3.203 0.774 - 1TET H7 32 1.005 2.928 0.942 - 1TET H8 33 1.124 2.726 0.976 - 1TET H9 34 1.070 2.429 0.607 - 1TET H10 35 1.105 2.299 0.418 - 1TET H11 36 1.165 2.407 0.191 - 1TET H12 37 1.185 2.780 0.387 - 1TET H13 38 1.187 2.592 0.065 - 1TET H14 39 1.405 2.734 0.224 - 1TET H15 40 1.068 2.826 0.167 - 1TET H16 41 1.126 2.809 0.004 - 1TET H17 42 1.232 2.880 0.122 - 1TET H18 43 1.090 2.455 0.905 - 1TET H19 44 1.246 2.289 0.994 - 2TET C23 45 1.443 2.559 0.114 - 2TET O3 46 1.394 2.465 0.055 - 2TET C24 47 1.588 2.568 0.120 - 2TET C25 48 1.652 2.694 0.133 - 2TET C26 49 1.789 2.693 0.153 - 2TET C27 50 1.865 2.575 0.158 - 2TET C28 51 2.010 2.566 0.191 - 2TET C29 52 2.107 2.649 0.131 - 2TET C30 53 2.239 2.640 0.171 - 2TET C31 54 2.282 2.558 0.279 - 2TET O4 55 2.409 2.558 0.332 - 2TET C32 56 2.483 2.681 0.330 - 2TET C33 57 2.185 2.477 0.342 - 2TET C34 58 2.053 2.476 0.297 - 2TET C35 59 2.077 2.732 0.011 - 2TET C36 60 2.099 2.864 0.032 - 2TET C37 61 2.073 2.954 -0.076 - 2TET C38 62 2.027 2.904 -0.202 - 2TET C39 63 2.014 2.771 -0.222 - 2TET C40 64 2.032 2.686 -0.113 - 2TET C41 65 1.963 2.713 -0.350 - 2TET N2 66 1.822 2.677 -0.336 - 2TET C42 67 2.047 2.601 -0.412 - 2TET C43 68 1.800 2.454 0.147 - 2TET C44 69 1.670 2.455 0.124 - 2TET H20 70 1.590 2.782 0.151 - 2TET H21 71 1.837 2.787 0.175 - 2TET H22 72 2.305 2.704 0.114 - 2TET H23 73 2.437 2.745 0.405 - 2TET H24 74 2.483 2.738 0.237 - 2TET H25 75 2.586 2.667 0.362 - 2TET H26 76 2.212 2.416 0.428 - 2TET H27 77 1.980 2.416 0.348 - 2TET H28 78 2.141 2.899 0.125 - 2TET H29 79 2.082 3.062 -0.064 - 2TET H30 80 1.996 2.968 -0.284 - 2TET H31 81 2.012 2.580 -0.124 - 2TET H32 82 1.964 2.794 -0.424 - 2TET H33 83 1.793 2.679 -0.238 - 2TET H34 84 1.989 2.555 -0.493 - 2TET H35 85 2.077 2.527 -0.338 - 2TET H36 86 2.133 2.650 -0.460 - 2TET H37 87 1.851 2.361 0.169 - 2TET H38 88 1.619 2.360 0.116 - 3TET C45 89 1.727 2.675 -0.436 - 3TET O5 90 1.770 2.690 -0.549 - 3TET C46 91 1.583 2.662 -0.411 - 3TET C47 92 1.535 2.654 -0.278 - 3TET C48 93 1.399 2.659 -0.244 - 3TET C49 94 1.301 2.683 -0.350 - 3TET C50 95 1.160 2.702 -0.321 - 3TET C51 96 1.081 2.804 -0.373 - 3TET C52 97 0.950 2.820 -0.329 - 3TET C53 98 0.895 2.736 -0.225 - 3TET O6 99 0.763 2.746 -0.186 - 3TET C54 100 0.743 2.855 -0.096 - 3TET C55 101 0.969 2.629 -0.183 - 3TET C56 102 1.101 2.609 -0.231 - 3TET C57 103 1.140 2.915 -0.455 - 3TET C58 104 1.096 2.943 -0.583 - 3TET C59 105 1.167 3.037 -0.653 - 3TET C60 106 1.267 3.109 -0.598 - 3TET C61 107 1.313 3.086 -0.465 - 3TET C62 108 1.241 2.987 -0.394 - 3TET C63 109 1.422 3.163 -0.395 - 3TET N3 110 1.400 3.305 -0.411 - 3TET C64 111 1.566 3.129 -0.442 - 3TET C65 112 1.351 2.684 -0.478 - 3TET C66 113 1.489 2.678 -0.510 - 3TET H39 114 1.598 2.660 -0.189 - 3TET H40 115 1.366 2.646 -0.142 - 3TET H41 116 0.889 2.905 -0.359 - 3TET H42 117 0.666 2.829 -0.022 - 3TET H43 118 0.701 2.945 -0.141 - 3TET H44 119 0.833 2.884 -0.040 - 3TET H45 120 0.922 2.551 -0.124 - 3TET H46 121 1.154 2.526 -0.185 - 3TET H47 122 1.017 2.881 -0.625 - 3TET H48 123 1.126 3.063 -0.750 - 3TET H49 124 1.312 3.185 -0.661 - 3TET H50 125 1.260 2.971 -0.288 - 3TET H51 126 1.413 3.127 -0.292 - 3TET H52 127 1.363 3.335 -0.500 - 3TET H53 128 1.647 3.187 -0.396 - 3TET H54 129 1.570 3.141 -0.550 - 3TET H55 130 1.585 3.024 -0.416 - 3TET H56 131 1.279 2.692 -0.560 - 3TET H57 132 1.514 2.680 -0.615 - 4TET C67 133 1.445 3.400 -0.327 - 4TET O7 134 1.510 3.364 -0.227 - 4TET C68 135 1.431 3.548 -0.356 - 4TET C69 136 1.459 3.640 -0.256 - 4TET C70 137 1.453 3.779 -0.283 - 4TET C71 138 1.409 3.826 -0.412 - 4TET C72 139 1.419 3.974 -0.447 - 4TET C73 140 1.454 4.028 -0.574 - 4TET C74 141 1.461 4.164 -0.587 - 4TET C75 142 1.437 4.260 -0.490 - 4TET O8 143 1.429 4.398 -0.513 - 4TET C76 144 1.354 4.477 -0.419 - 4TET C77 145 1.406 4.201 -0.360 - 4TET C78 146 1.394 4.064 -0.339 - 4TET C79 147 1.494 3.944 -0.694 - 4TET C80 148 1.453 3.979 -0.813 - 4TET C81 149 1.491 3.909 -0.931 - 4TET C82 150 1.572 3.800 -0.924 - 4TET C83 151 1.614 3.758 -0.796 - 4TET C84 152 1.579 3.830 -0.685 - 4TET C85 153 1.693 3.629 -0.784 - 4TET N4 154 1.616 3.527 -0.715 - 4TET C86 155 1.830 3.647 -0.723 - 4TET C87 156 1.361 3.731 -0.507 - 4TET C88 157 1.377 3.599 -0.484 - 4TET H58 158 1.494 3.606 -0.160 - 4TET H59 159 1.498 3.845 -0.210 - 4TET H60 160 1.476 4.207 -0.686 - 4TET H61 161 1.395 4.461 -0.319 - 4TET H62 162 1.250 4.445 -0.408 - 4TET H63 163 1.361 4.582 -0.449 - 4TET H64 164 1.395 4.264 -0.272 - 4TET H65 165 1.362 4.036 -0.238 - 4TET H66 166 1.390 4.067 -0.825 - 4TET H67 167 1.446 3.948 -1.022 - 4TET H68 168 1.600 3.753 -1.017 - 4TET H69 169 1.608 3.798 -0.586 - 4TET H70 170 1.710 3.601 -0.888 - 4TET H71 171 1.647 3.494 -0.624 - 4TET H72 172 1.885 3.717 -0.785 - 4TET H73 173 1.882 3.553 -0.707 - 4TET H74 174 1.827 3.697 -0.625 - 4TET H75 175 1.313 3.761 -0.600 - 4TET H76 176 1.338 3.527 -0.553 - 5CAP C89 177 1.547 2.082 1.091 - 5CAP O9 178 1.456 2.163 1.024 - 5CAP H77 179 1.577 1.996 1.031 - 5CAP H78 180 1.499 2.037 1.179 - 5CAP H79 181 1.635 2.132 1.132 - 6CAP C90 182 1.268 3.478 -0.939 - 6CAP C91 183 1.394 3.424 -0.993 - 6CAP C92 184 1.421 3.480 -1.140 - 6CAP C93 185 1.383 3.272 -0.992 - 6CAP O10 186 1.508 3.472 -0.914 - 6CAP C94 187 1.525 3.449 -0.780 - 6CAP O11 188 1.471 3.366 -0.708 - 6CAP H80 189 1.235 3.438 -0.843 - 6CAP H81 190 1.190 3.448 -1.009 - 6CAP H82 191 1.263 3.587 -0.925 - 6CAP H83 192 1.513 3.439 -1.183 - 6CAP H84 193 1.442 3.587 -1.135 - 6CAP H85 194 1.345 3.449 -1.213 - 6CAP H86 195 1.383 3.231 -0.890 - 6CAP H87 196 1.289 3.248 -1.042 - 6CAP H88 197 1.469 3.237 -1.050 - 4.33325 4.33325 4.33325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164000.0 - 197 - 1TET C1 1 1.610 2.565 0.938 - 1TET O1 2 1.712 2.578 0.872 - 1TET C2 3 1.487 2.621 0.882 - 1TET C3 4 1.481 2.694 0.761 - 1TET C4 5 1.364 2.758 0.723 - 1TET C5 6 1.246 2.758 0.797 - 1TET C6 7 1.128 2.837 0.763 - 1TET C7 8 1.060 2.816 0.643 - 1TET C8 9 0.939 2.895 0.624 - 1TET C9 10 0.891 2.993 0.716 - 1TET O2 11 0.771 3.056 0.709 - 1TET C10 12 0.714 3.089 0.584 - 1TET C11 13 0.968 3.009 0.832 - 1TET C12 14 1.081 2.936 0.853 - 1TET C13 15 1.104 2.715 0.543 - 1TET C14 16 1.103 2.578 0.576 - 1TET C15 17 1.164 2.477 0.495 - 1TET C16 18 1.215 2.517 0.372 - 1TET C17 19 1.211 2.652 0.329 - 1TET C18 20 1.149 2.748 0.415 - 1TET C19 21 1.256 2.684 0.185 - 1TET N1 22 1.394 2.644 0.176 - 1TET C20 23 1.232 2.824 0.140 - 1TET C21 24 1.250 2.685 0.921 - 1TET C22 25 1.364 2.610 0.953 - 1TET H1 26 1.560 2.684 0.687 - 1TET H2 27 1.359 2.806 0.626 - 1TET H3 28 0.869 2.882 0.542 - 1TET H4 29 0.635 3.165 0.590 - 1TET H5 30 0.672 2.999 0.537 - 1TET H6 31 0.783 3.121 0.506 - 1TET H7 32 0.932 3.080 0.907 - 1TET H8 33 1.129 2.934 0.950 - 1TET H9 34 1.063 2.554 0.673 - 1TET H10 35 1.159 2.376 0.533 - 1TET H11 36 1.244 2.442 0.300 - 1TET H12 37 1.143 2.851 0.384 - 1TET H13 38 1.200 2.621 0.115 - 1TET H14 39 1.457 2.689 0.241 - 1TET H15 40 1.127 2.854 0.148 - 1TET H16 41 1.253 2.840 0.033 - 1TET H17 42 1.291 2.896 0.198 - 1TET H18 43 1.161 2.666 0.979 - 1TET H19 44 1.359 2.537 1.032 - 2TET C23 45 1.444 2.523 0.127 - 2TET O3 46 1.374 2.447 0.057 - 2TET C24 47 1.595 2.514 0.116 - 2TET C25 48 1.679 2.629 0.120 - 2TET C26 49 1.818 2.612 0.120 - 2TET C27 50 1.878 2.488 0.111 - 2TET C28 51 2.020 2.464 0.131 - 2TET C29 52 2.119 2.531 0.061 - 2TET C30 53 2.257 2.519 0.098 - 2TET C31 54 2.293 2.428 0.197 - 2TET O4 55 2.422 2.397 0.228 - 2TET C32 56 2.523 2.438 0.139 - 2TET C33 57 2.196 2.372 0.272 - 2TET C34 58 2.061 2.385 0.242 - 2TET C35 59 2.097 2.619 -0.062 - 2TET C36 60 2.130 2.755 -0.057 - 2TET C37 61 2.101 2.840 -0.166 - 2TET C38 62 2.052 2.787 -0.283 - 2TET C39 63 2.013 2.655 -0.286 - 2TET C40 64 2.031 2.574 -0.175 - 2TET C41 65 1.956 2.600 -0.413 - 2TET N2 66 1.815 2.586 -0.382 - 2TET C42 67 2.010 2.468 -0.463 - 2TET C43 68 1.794 2.372 0.101 - 2TET C44 69 1.661 2.386 0.109 - 2TET H20 70 1.631 2.726 0.119 - 2TET H21 71 1.877 2.702 0.126 - 2TET H22 72 2.326 2.572 0.033 - 2TET H23 73 2.543 2.545 0.149 - 2TET H24 74 2.487 2.416 0.038 - 2TET H25 75 2.617 2.386 0.159 - 2TET H26 76 2.226 2.295 0.343 - 2TET H27 77 1.998 2.333 0.315 - 2TET H28 78 2.166 2.789 0.040 - 2TET H29 79 2.117 2.947 -0.155 - 2TET H30 80 2.024 2.849 -0.368 - 2TET H31 81 1.996 2.472 -0.176 - 2TET H32 82 1.967 2.673 -0.494 - 2TET H33 83 1.789 2.590 -0.284 - 2TET H34 84 1.955 2.430 -0.550 - 2TET H35 85 2.016 2.387 -0.390 - 2TET H36 86 2.113 2.493 -0.494 - 2TET H37 87 1.842 2.274 0.100 - 2TET H38 88 1.604 2.294 0.111 - 3TET C45 89 1.718 2.615 -0.475 - 3TET O5 90 1.741 2.650 -0.590 - 3TET C46 91 1.583 2.629 -0.421 - 3TET C47 92 1.555 2.633 -0.285 - 3TET C48 93 1.432 2.664 -0.237 - 3TET C49 94 1.325 2.683 -0.326 - 3TET C50 95 1.191 2.726 -0.276 - 3TET C51 96 1.126 2.837 -0.334 - 3TET C52 97 0.992 2.869 -0.289 - 3TET C53 98 0.931 2.791 -0.190 - 3TET O6 99 0.809 2.836 -0.141 - 3TET C54 100 0.720 2.737 -0.091 - 3TET C55 101 1.003 2.684 -0.139 - 3TET C56 102 1.135 2.654 -0.176 - 3TET C57 103 1.195 2.929 -0.436 - 3TET C58 104 1.124 2.973 -0.547 - 3TET C59 105 1.185 3.059 -0.640 - 3TET C60 106 1.313 3.104 -0.618 - 3TET C61 107 1.381 3.080 -0.495 - 3TET C62 108 1.325 2.984 -0.410 - 3TET C63 109 1.517 3.134 -0.461 - 3TET N3 110 1.521 3.277 -0.471 - 3TET C64 111 1.622 3.070 -0.550 - 3TET C65 112 1.353 2.670 -0.463 - 3TET C66 113 1.474 2.647 -0.513 - 3TET H39 114 1.630 2.625 -0.207 - 3TET H40 115 1.418 2.689 -0.133 - 3TET H41 116 0.936 2.955 -0.326 - 3TET H42 117 0.616 2.769 -0.098 - 3TET H43 118 0.743 2.719 0.014 - 3TET H44 119 0.744 2.648 -0.149 - 3TET H45 120 0.955 2.628 -0.059 - 3TET H46 121 1.193 2.571 -0.137 - 3TET H47 122 1.026 2.934 -0.572 - 3TET H48 123 1.135 3.088 -0.733 - 3TET H49 124 1.345 3.171 -0.697 - 3TET H50 125 1.377 2.961 -0.317 - 3TET H51 126 1.535 3.109 -0.356 - 3TET H52 127 1.465 3.317 -0.547 - 3TET H53 128 1.719 3.090 -0.503 - 3TET H54 129 1.620 3.116 -0.649 - 3TET H55 130 1.616 2.963 -0.572 - 3TET H56 131 1.269 2.677 -0.533 - 3TET H57 132 1.502 2.648 -0.618 - 4TET C67 133 1.567 3.365 -0.373 - 4TET O7 134 1.643 3.324 -0.293 - 4TET C68 135 1.514 3.511 -0.361 - 4TET C69 136 1.589 3.603 -0.291 - 4TET C70 137 1.551 3.735 -0.266 - 4TET C71 138 1.424 3.782 -0.314 - 4TET C72 139 1.380 3.925 -0.303 - 4TET C73 140 1.313 3.995 -0.402 - 4TET C74 141 1.273 4.133 -0.381 - 4TET C75 142 1.293 4.195 -0.256 - 4TET O8 143 1.239 4.323 -0.243 - 4TET C76 144 1.272 4.394 -0.119 - 4TET C77 145 1.364 4.128 -0.156 - 4TET C78 146 1.409 3.999 -0.184 - 4TET C79 147 1.286 3.941 -0.533 - 4TET C80 148 1.156 3.940 -0.591 - 4TET C81 149 1.135 3.888 -0.719 - 4TET C82 150 1.237 3.832 -0.794 - 4TET C83 151 1.365 3.824 -0.740 - 4TET C84 152 1.391 3.886 -0.615 - 4TET C85 153 1.473 3.755 -0.821 - 4TET N4 154 1.490 3.625 -0.756 - 4TET C86 155 1.602 3.837 -0.829 - 4TET C87 156 1.346 3.692 -0.388 - 4TET C88 157 1.391 3.566 -0.410 - 4TET H58 158 1.687 3.570 -0.256 - 4TET H59 159 1.614 3.800 -0.207 - 4TET H60 160 1.216 4.187 -0.457 - 4TET H61 161 1.382 4.396 -0.108 - 4TET H62 162 1.228 4.356 -0.025 - 4TET H63 163 1.239 4.497 -0.130 - 4TET H64 164 1.382 4.160 -0.053 - 4TET H65 165 1.470 3.947 -0.110 - 4TET H66 166 1.071 3.981 -0.536 - 4TET H67 167 1.035 3.882 -0.761 - 4TET H68 168 1.211 3.798 -0.893 - 4TET H69 169 1.492 3.893 -0.578 - 4TET H70 170 1.439 3.731 -0.923 - 4TET H71 171 1.468 3.611 -0.657 - 4TET H72 172 1.578 3.932 -0.877 - 4TET H73 173 1.676 3.784 -0.891 - 4TET H74 174 1.637 3.848 -0.726 - 4TET H75 175 1.250 3.727 -0.425 - 4TET H76 176 1.326 3.494 -0.460 - 5CAP C89 177 1.721 2.407 1.083 - 5CAP O9 178 1.599 2.472 1.039 - 5CAP H77 179 1.778 2.474 1.149 - 5CAP H78 180 1.786 2.379 0.999 - 5CAP H79 181 1.698 2.319 1.144 - 6CAP C90 182 1.378 3.362 -1.046 - 6CAP C91 183 1.532 3.396 -1.040 - 6CAP C92 184 1.576 3.424 -1.187 - 6CAP C93 185 1.615 3.268 -0.993 - 6CAP O10 186 1.551 3.510 -0.963 - 6CAP C94 187 1.506 3.509 -0.829 - 6CAP O11 188 1.487 3.414 -0.752 - 6CAP H80 189 1.353 3.298 -1.130 - 6CAP H81 190 1.324 3.457 -1.053 - 6CAP H82 191 1.344 3.305 -0.959 - 6CAP H83 192 1.682 3.452 -1.181 - 6CAP H84 193 1.525 3.509 -1.233 - 6CAP H85 194 1.569 3.338 -1.252 - 6CAP H86 195 1.583 3.229 -0.895 - 6CAP H87 196 1.609 3.188 -1.068 - 6CAP H88 197 1.721 3.291 -0.985 - 4.33297 4.33297 4.33297 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164800.0 - 197 - 1TET C1 1 1.558 2.576 0.280 - 1TET O1 2 1.662 2.527 0.315 - 1TET C2 3 1.521 2.709 0.343 - 1TET C3 4 1.608 2.780 0.430 - 1TET C4 5 1.569 2.904 0.487 - 1TET C5 6 1.445 2.959 0.469 - 1TET C6 7 1.402 3.080 0.548 - 1TET C7 8 1.323 3.187 0.494 - 1TET C8 9 1.264 3.273 0.583 - 1TET C9 10 1.291 3.272 0.721 - 1TET O2 11 1.252 3.366 0.812 - 1TET C10 12 1.181 3.480 0.767 - 1TET C11 13 1.375 3.177 0.770 - 1TET C12 14 1.432 3.087 0.683 - 1TET C13 15 1.294 3.205 0.347 - 1TET C14 16 1.163 3.239 0.311 - 1TET C15 17 1.133 3.266 0.180 - 1TET C16 18 1.235 3.272 0.084 - 1TET C17 19 1.361 3.230 0.112 - 1TET C18 20 1.393 3.199 0.246 - 1TET C19 21 1.462 3.222 0.001 - 1TET N1 22 1.528 3.088 0.004 - 1TET C20 23 1.577 3.318 0.025 - 1TET C21 24 1.354 2.887 0.390 - 1TET C22 25 1.392 2.761 0.334 - 1TET H1 26 1.708 2.746 0.453 - 1TET H2 27 1.637 2.967 0.544 - 1TET H3 28 1.205 3.352 0.538 - 1TET H4 29 1.078 3.463 0.733 - 1TET H5 30 1.238 3.528 0.688 - 1TET H6 31 1.177 3.546 0.853 - 1TET H7 32 1.408 3.172 0.873 - 1TET H8 33 1.489 3.009 0.731 - 1TET H9 34 1.086 3.252 0.386 - 1TET H10 35 1.034 3.295 0.146 - 1TET H11 36 1.213 3.293 -0.020 - 1TET H12 37 1.496 3.178 0.272 - 1TET H13 38 1.417 3.248 -0.095 - 1TET H14 39 1.512 3.024 0.082 - 1TET H15 40 1.550 3.417 0.062 - 1TET H16 41 1.627 3.340 -0.071 - 1TET H17 42 1.650 3.271 0.092 - 1TET H18 43 1.252 2.924 0.387 - 1TET H19 44 1.317 2.707 0.277 - 2TET C23 45 1.573 3.027 -0.111 - 2TET O3 46 1.578 3.090 -0.219 - 2TET C24 47 1.641 2.901 -0.105 - 2TET C25 48 1.675 2.828 -0.224 - 2TET C26 49 1.731 2.704 -0.221 - 2TET C27 50 1.763 2.641 -0.101 - 2TET C28 51 1.815 2.503 -0.096 - 2TET C29 52 1.902 2.442 -0.001 - 2TET C30 53 1.926 2.300 0.000 - 2TET C31 54 1.864 2.218 -0.094 - 2TET O4 55 1.891 2.086 -0.101 - 2TET C32 56 2.007 2.030 -0.038 - 2TET C33 57 1.782 2.279 -0.189 - 2TET C34 58 1.757 2.415 -0.190 - 2TET C35 59 1.984 2.522 0.091 - 2TET C36 60 1.997 2.472 0.219 - 2TET C37 61 2.085 2.539 0.307 - 2TET C38 62 2.167 2.636 0.263 - 2TET C39 63 2.158 2.685 0.128 - 2TET C40 64 2.067 2.626 0.042 - 2TET C41 65 2.257 2.787 0.080 - 2TET N2 66 2.180 2.905 0.045 - 2TET C42 67 2.348 2.734 -0.029 - 2TET C43 68 1.739 2.710 0.016 - 2TET C44 69 1.675 2.839 0.017 - 2TET H20 70 1.661 2.877 -0.321 - 2TET H21 71 1.739 2.660 -0.320 - 2TET H22 72 1.990 2.262 0.079 - 2TET H23 73 2.097 2.090 -0.055 - 2TET H24 74 2.029 1.930 -0.075 - 2TET H25 75 1.988 2.024 0.069 - 2TET H26 76 1.735 2.216 -0.264 - 2TET H27 77 1.699 2.444 -0.277 - 2TET H28 78 1.940 2.386 0.255 - 2TET H29 79 2.092 2.515 0.413 - 2TET H30 80 2.231 2.683 0.336 - 2TET H31 81 2.060 2.665 -0.059 - 2TET H32 82 2.325 2.810 0.163 - 2TET H33 83 2.142 2.900 -0.051 - 2TET H34 84 2.414 2.655 0.007 - 2TET H35 85 2.416 2.816 -0.055 - 2TET H36 86 2.292 2.716 -0.121 - 2TET H37 87 1.760 2.670 0.115 - 2TET H38 88 1.659 2.892 0.111 - 3TET C45 89 2.178 3.026 0.113 - 3TET O5 90 2.238 3.043 0.216 - 3TET C46 91 2.093 3.131 0.060 - 3TET C47 92 2.118 3.266 0.095 - 3TET C48 93 2.047 3.376 0.054 - 3TET C49 94 1.937 3.353 -0.034 - 3TET C50 95 1.864 3.471 -0.083 - 3TET C51 96 1.836 3.502 -0.216 - 3TET C52 97 1.763 3.611 -0.252 - 3TET C53 98 1.719 3.705 -0.161 - 3TET O6 99 1.662 3.822 -0.204 - 3TET C54 100 1.702 3.878 -0.329 - 3TET C55 101 1.747 3.676 -0.026 - 3TET C56 102 1.819 3.561 0.014 - 3TET C57 103 1.863 3.417 -0.326 - 3TET C58 104 1.990 3.397 -0.377 - 3TET C59 105 2.018 3.322 -0.493 - 3TET C60 106 1.906 3.267 -0.553 - 3TET C61 107 1.777 3.272 -0.496 - 3TET C62 108 1.755 3.344 -0.381 - 3TET C63 109 1.672 3.202 -0.574 - 3TET N3 110 1.545 3.211 -0.498 - 3TET C64 111 1.709 3.057 -0.593 - 3TET C65 112 1.897 3.223 -0.061 - 3TET C66 113 1.976 3.115 -0.025 - 3TET H39 114 2.197 3.292 0.164 - 3TET H40 115 2.073 3.478 0.081 - 3TET H41 116 1.740 3.622 -0.358 - 3TET H42 117 1.655 3.975 -0.347 - 3TET H43 118 1.678 3.816 -0.416 - 3TET H44 119 1.811 3.883 -0.327 - 3TET H45 120 1.718 3.746 0.050 - 3TET H46 121 1.840 3.544 0.119 - 3TET H47 122 2.068 3.459 -0.333 - 3TET H48 123 2.113 3.307 -0.543 - 3TET H49 124 1.932 3.205 -0.638 - 3TET H50 125 1.661 3.353 -0.326 - 3TET H51 126 1.668 3.246 -0.675 - 3TET H52 127 1.551 3.174 -0.403 - 3TET H53 128 1.800 3.052 -0.653 - 3TET H54 129 1.626 3.007 -0.644 - 3TET H55 130 1.748 3.008 -0.503 - 3TET H56 131 1.803 3.230 -0.115 - 3TET H57 132 1.938 3.016 -0.044 - 4TET C67 133 1.423 3.260 -0.545 - 4TET O7 134 1.414 3.310 -0.654 - 4TET C68 135 1.304 3.255 -0.449 - 4TET C69 136 1.202 3.347 -0.467 - 4TET C70 137 1.084 3.338 -0.384 - 4TET C71 138 1.069 3.235 -0.293 - 4TET C72 139 0.951 3.219 -0.207 - 4TET C73 140 0.874 3.098 -0.213 - 4TET C74 141 0.762 3.100 -0.131 - 4TET C75 142 0.718 3.215 -0.057 - 4TET O8 143 0.603 3.203 0.009 - 4TET C76 144 0.534 3.317 0.064 - 4TET C77 145 0.804 3.322 -0.050 - 4TET C78 146 0.918 3.328 -0.131 - 4TET C79 147 0.904 2.978 -0.293 - 4TET C80 148 0.876 2.852 -0.252 - 4TET C81 149 0.899 2.736 -0.319 - 4TET C82 150 0.965 2.745 -0.438 - 4TET C83 151 0.984 2.872 -0.499 - 4TET C84 152 0.948 2.985 -0.430 - 4TET C85 153 1.041 2.888 -0.643 - 4TET N4 154 0.974 2.806 -0.746 - 4TET C86 155 1.191 2.857 -0.632 - 4TET C87 156 1.177 3.146 -0.277 - 4TET C88 157 1.286 3.152 -0.357 - 4TET H58 158 1.208 3.421 -0.546 - 4TET H59 159 1.002 3.410 -0.393 - 4TET H60 160 0.696 3.014 -0.132 - 4TET H61 161 0.539 3.402 -0.005 - 4TET H62 162 0.574 3.348 0.162 - 4TET H63 163 0.428 3.297 0.080 - 4TET H64 164 0.776 3.410 0.006 - 4TET H65 165 0.970 3.423 -0.126 - 4TET H66 166 0.828 2.834 -0.155 - 4TET H67 167 0.871 2.635 -0.286 - 4TET H68 168 0.996 2.657 -0.494 - 4TET H69 169 0.970 3.081 -0.476 - 4TET H70 170 1.034 2.993 -0.676 - 4TET H71 171 0.991 2.706 -0.743 - 4TET H72 172 1.247 2.890 -0.719 - 4TET H73 173 1.210 2.750 -0.620 - 4TET H74 174 1.243 2.914 -0.554 - 4TET H75 175 1.167 3.060 -0.212 - 4TET H76 176 1.356 3.070 -0.340 - 5CAP C89 177 1.515 2.401 0.120 - 5CAP O9 178 1.480 2.528 0.180 - 5CAP H77 179 1.506 2.402 0.011 - 5CAP H78 180 1.444 2.325 0.155 - 5CAP H79 181 1.615 2.363 0.145 - 6CAP C90 182 0.600 2.951 -0.887 - 6CAP C91 183 0.721 3.028 -0.916 - 6CAP C92 184 0.696 3.172 -0.880 - 6CAP C93 185 0.761 3.021 -1.065 - 6CAP O10 186 0.833 2.979 -0.831 - 6CAP C94 187 0.872 2.850 -0.829 - 6CAP O11 188 0.807 2.755 -0.872 - 6CAP H80 189 0.602 2.855 -0.941 - 6CAP H81 190 0.507 3.000 -0.919 - 6CAP H82 191 0.595 2.933 -0.780 - 6CAP H83 192 0.694 3.182 -0.771 - 6CAP H84 193 0.597 3.196 -0.922 - 6CAP H85 194 0.763 3.241 -0.930 - 6CAP H86 195 0.828 3.103 -1.088 - 6CAP H87 196 0.806 2.923 -1.086 - 6CAP H88 197 0.668 3.030 -1.124 - 4.33145 4.33145 4.33145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 165600.0 - 197 - 1TET C1 1 1.408 2.530 0.185 - 1TET O1 2 1.447 2.429 0.239 - 1TET C2 3 1.392 2.648 0.265 - 1TET C3 4 1.452 2.665 0.395 - 1TET C4 5 1.432 2.777 0.473 - 1TET C5 6 1.343 2.877 0.436 - 1TET C6 7 1.320 2.989 0.533 - 1TET C7 8 1.293 3.126 0.497 - 1TET C8 9 1.256 3.216 0.601 - 1TET C9 10 1.262 3.184 0.735 - 1TET O2 11 1.219 3.266 0.836 - 1TET C10 12 1.250 3.405 0.832 - 1TET C11 13 1.286 3.049 0.769 - 1TET C12 14 1.312 2.957 0.667 - 1TET C13 15 1.293 3.182 0.361 - 1TET C14 16 1.186 3.264 0.319 - 1TET C15 17 1.203 3.331 0.192 - 1TET C16 18 1.322 3.322 0.120 - 1TET C17 19 1.429 3.249 0.165 - 1TET C18 20 1.414 3.172 0.281 - 1TET C19 21 1.550 3.236 0.079 - 1TET N1 22 1.570 3.101 0.024 - 1TET C20 23 1.676 3.266 0.154 - 1TET C21 24 1.284 2.867 0.311 - 1TET C22 25 1.312 2.758 0.224 - 1TET H1 26 1.524 2.599 0.445 - 1TET H2 27 1.485 2.773 0.568 - 1TET H3 28 1.219 3.314 0.569 - 1TET H4 29 1.355 3.421 0.807 - 1TET H5 30 1.222 3.455 0.926 - 1TET H6 31 1.188 3.455 0.757 - 1TET H7 32 1.294 3.018 0.873 - 1TET H8 33 1.338 2.854 0.692 - 1TET H9 34 1.090 3.265 0.370 - 1TET H10 35 1.114 3.384 0.162 - 1TET H11 36 1.328 3.382 0.029 - 1TET H12 37 1.496 3.116 0.329 - 1TET H13 38 1.548 3.310 -0.002 - 1TET H14 39 1.549 3.026 0.090 - 1TET H15 40 1.663 3.371 0.183 - 1TET H16 41 1.761 3.264 0.085 - 1TET H17 42 1.702 3.198 0.235 - 1TET H18 43 1.221 2.944 0.267 - 1TET H19 44 1.271 2.765 0.123 - 2TET C23 45 1.624 3.066 -0.099 - 2TET O3 46 1.658 3.147 -0.179 - 2TET C24 47 1.652 2.925 -0.126 - 2TET C25 48 1.740 2.889 -0.227 - 2TET C26 49 1.777 2.755 -0.247 - 2TET C27 50 1.727 2.653 -0.167 - 2TET C28 51 1.748 2.510 -0.202 - 2TET C29 52 1.773 2.411 -0.102 - 2TET C30 53 1.789 2.276 -0.138 - 2TET C31 54 1.779 2.236 -0.272 - 2TET O4 55 1.799 2.105 -0.316 - 2TET C32 56 1.841 2.000 -0.227 - 2TET C33 57 1.741 2.334 -0.364 - 2TET C34 58 1.726 2.467 -0.334 - 2TET C35 59 1.802 2.451 0.041 - 2TET C36 60 1.735 2.389 0.147 - 2TET C37 61 1.753 2.427 0.280 - 2TET C38 62 1.853 2.526 0.305 - 2TET C39 63 1.930 2.581 0.206 - 2TET C40 64 1.895 2.543 0.074 - 2TET C41 65 2.053 2.666 0.229 - 2TET N2 66 2.047 2.784 0.145 - 2TET C42 67 2.177 2.580 0.207 - 2TET C43 68 1.643 2.688 -0.061 - 2TET C44 69 1.604 2.828 -0.042 - 2TET H20 70 1.782 2.964 -0.295 - 2TET H21 71 1.841 2.733 -0.332 - 2TET H22 72 1.797 2.200 -0.061 - 2TET H23 73 1.878 1.921 -0.294 - 2TET H24 74 1.754 1.967 -0.170 - 2TET H25 75 1.928 2.025 -0.164 - 2TET H26 76 1.723 2.299 -0.465 - 2TET H27 77 1.703 2.538 -0.413 - 2TET H28 78 1.654 2.320 0.129 - 2TET H29 79 1.687 2.396 0.361 - 2TET H30 80 1.880 2.556 0.407 - 2TET H31 81 1.960 2.577 -0.007 - 2TET H32 82 2.049 2.700 0.333 - 2TET H33 83 1.977 2.800 0.072 - 2TET H34 84 2.174 2.493 0.274 - 2TET H35 85 2.264 2.643 0.227 - 2TET H36 86 2.180 2.545 0.104 - 2TET H37 87 1.613 2.608 0.005 - 2TET H38 88 1.549 2.853 0.048 - 3TET C45 89 2.123 2.895 0.162 - 3TET O5 90 2.218 2.895 0.239 - 3TET C46 91 2.112 3.016 0.074 - 3TET C47 92 2.204 3.122 0.081 - 3TET C48 93 2.185 3.244 0.011 - 3TET C49 94 2.080 3.261 -0.073 - 3TET C50 95 2.064 3.381 -0.155 - 3TET C51 96 2.016 3.381 -0.288 - 3TET C52 97 1.999 3.497 -0.362 - 3TET C53 98 2.035 3.620 -0.313 - 3TET O6 99 2.014 3.741 -0.374 - 3TET C54 100 1.955 3.751 -0.506 - 3TET C55 101 2.087 3.628 -0.186 - 3TET C56 102 2.109 3.508 -0.111 - 3TET C57 103 1.998 3.258 -0.373 - 3TET C58 104 2.107 3.174 -0.393 - 3TET C59 105 2.096 3.049 -0.459 - 3TET C60 106 1.974 3.016 -0.520 - 3TET C61 107 1.866 3.103 -0.517 - 3TET C62 108 1.881 3.221 -0.443 - 3TET C63 109 1.733 3.068 -0.584 - 3TET N3 110 1.617 3.129 -0.516 - 3TET C64 111 1.708 2.914 -0.604 - 3TET C65 112 1.988 3.159 -0.087 - 3TET C66 113 2.006 3.038 -0.018 - 3TET H39 114 2.289 3.115 0.146 - 3TET H40 115 2.274 3.305 0.023 - 3TET H41 116 1.946 3.485 -0.457 - 3TET H42 117 1.848 3.771 -0.503 - 3TET H43 118 1.969 3.658 -0.563 - 3TET H44 119 1.997 3.831 -0.568 - 3TET H45 120 2.107 3.725 -0.144 - 3TET H46 121 2.153 3.516 -0.012 - 3TET H47 122 2.200 3.212 -0.351 - 3TET H48 123 2.181 2.981 -0.468 - 3TET H49 124 1.971 2.917 -0.565 - 3TET H50 125 1.793 3.284 -0.430 - 3TET H51 126 1.737 3.115 -0.683 - 3TET H52 127 1.629 3.144 -0.416 - 3TET H53 128 1.787 2.865 -0.663 - 3TET H54 129 1.617 2.916 -0.666 - 3TET H55 130 1.701 2.858 -0.511 - 3TET H56 131 1.900 3.166 -0.150 - 3TET H57 132 1.927 2.965 -0.034 - 4TET C67 133 1.512 3.195 -0.580 - 4TET O7 134 1.502 3.221 -0.700 - 4TET C68 135 1.410 3.261 -0.495 - 4TET C69 136 1.330 3.364 -0.539 - 4TET C70 137 1.227 3.417 -0.452 - 4TET C71 138 1.203 3.368 -0.323 - 4TET C72 139 1.105 3.432 -0.236 - 4TET C73 140 1.022 3.354 -0.154 - 4TET C74 141 0.940 3.420 -0.063 - 4TET C75 142 0.932 3.559 -0.055 - 4TET O8 143 0.828 3.609 0.020 - 4TET C76 144 0.802 3.751 0.011 - 4TET C77 145 1.021 3.639 -0.134 - 4TET C78 146 1.107 3.572 -0.222 - 4TET C79 147 0.993 3.215 -0.198 - 4TET C80 148 0.988 3.124 -0.096 - 4TET C81 149 0.964 2.989 -0.124 - 4TET C82 150 0.929 2.951 -0.254 - 4TET C83 151 0.925 3.041 -0.356 - 4TET C84 152 0.948 3.177 -0.328 - 4TET C85 153 0.880 3.004 -0.492 - 4TET N4 154 0.742 2.965 -0.482 - 4TET C86 155 0.955 2.891 -0.560 - 4TET C87 156 1.288 3.267 -0.288 - 4TET C88 157 1.391 3.212 -0.367 - 4TET H58 158 1.333 3.412 -0.636 - 4TET H59 159 1.170 3.503 -0.483 - 4TET H60 160 0.868 3.362 -0.006 - 4TET H61 161 0.893 3.799 0.046 - 4TET H62 162 0.717 3.789 0.069 - 4TET H63 163 0.792 3.778 -0.095 - 4TET H64 164 1.026 3.747 -0.135 - 4TET H65 165 1.182 3.632 -0.274 - 4TET H66 166 1.000 3.151 0.008 - 4TET H67 167 0.968 2.919 -0.042 - 4TET H68 168 0.913 2.847 -0.281 - 4TET H69 169 0.949 3.254 -0.404 - 4TET H70 170 0.895 3.094 -0.552 - 4TET H71 171 0.730 2.877 -0.432 - 4TET H72 172 0.927 2.884 -0.666 - 4TET H73 173 0.944 2.795 -0.509 - 4TET H74 174 1.061 2.920 -0.556 - 4TET H75 175 1.270 3.227 -0.188 - 4TET H76 176 1.450 3.131 -0.328 - 5CAP C89 177 1.349 2.416 -0.014 - 5CAP O9 178 1.377 2.540 0.050 - 5CAP H77 179 1.438 2.354 -0.023 - 5CAP H78 180 1.294 2.432 -0.108 - 5CAP H79 181 1.279 2.363 0.051 - 6CAP C90 182 0.521 3.194 -0.765 - 6CAP C91 183 0.623 3.089 -0.808 - 6CAP C92 184 0.717 3.155 -0.913 - 6CAP C93 185 0.539 2.979 -0.876 - 6CAP O10 186 0.699 3.053 -0.697 - 6CAP C94 187 0.652 2.988 -0.586 - 6CAP O11 188 0.536 2.960 -0.569 - 6CAP H80 189 0.471 3.168 -0.671 - 6CAP H81 190 0.449 3.207 -0.847 - 6CAP H82 191 0.579 3.283 -0.739 - 6CAP H83 192 0.778 3.227 -0.857 - 6CAP H84 193 0.660 3.204 -0.992 - 6CAP H85 194 0.779 3.081 -0.964 - 6CAP H86 195 0.511 3.000 -0.980 - 6CAP H87 196 0.604 2.890 -0.883 - 6CAP H88 197 0.454 2.953 -0.815 - 4.33836 4.33836 4.33836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 165800.0 - 197 - 1TET C1 1 1.719 2.896 0.751 - 1TET O1 2 1.785 2.813 0.692 - 1TET C2 3 1.623 2.971 0.670 - 1TET C3 4 1.603 2.943 0.538 - 1TET C4 5 1.523 3.024 0.459 - 1TET C5 6 1.446 3.123 0.514 - 1TET C6 7 1.334 3.189 0.436 - 1TET C7 8 1.254 3.123 0.343 - 1TET C8 9 1.154 3.199 0.272 - 1TET C9 10 1.121 3.330 0.303 - 1TET O2 11 1.026 3.406 0.238 - 1TET C10 12 0.965 3.355 0.115 - 1TET C11 13 1.205 3.395 0.391 - 1TET C12 14 1.306 3.324 0.459 - 1TET C13 15 1.254 2.972 0.325 - 1TET C14 16 1.228 2.892 0.436 - 1TET C15 17 1.239 2.756 0.436 - 1TET C16 18 1.262 2.689 0.319 - 1TET C17 19 1.276 2.761 0.195 - 1TET C18 20 1.284 2.906 0.206 - 1TET C19 21 1.306 2.692 0.066 - 1TET N1 22 1.451 2.680 0.065 - 1TET C20 23 1.269 2.765 -0.064 - 1TET C21 24 1.468 3.154 0.650 - 1TET C22 25 1.557 3.080 0.724 - 1TET H1 26 1.646 2.852 0.499 - 1TET H2 27 1.507 2.998 0.355 - 1TET H3 28 1.098 3.151 0.194 - 1TET H4 29 0.880 3.297 0.150 - 1TET H5 30 1.032 3.305 0.045 - 1TET H6 31 0.926 3.440 0.058 - 1TET H7 32 1.184 3.500 0.410 - 1TET H8 33 1.371 3.382 0.524 - 1TET H9 34 1.202 2.935 0.533 - 1TET H10 35 1.224 2.704 0.530 - 1TET H11 36 1.277 2.581 0.308 - 1TET H12 37 1.304 2.966 0.118 - 1TET H13 38 1.260 2.591 0.066 - 1TET H14 39 1.508 2.712 0.143 - 1TET H15 40 1.160 2.782 -0.074 - 1TET H16 41 1.300 2.699 -0.144 - 1TET H17 42 1.328 2.857 -0.078 - 1TET H18 43 1.412 3.235 0.697 - 1TET H19 44 1.579 3.104 0.828 - 2TET C23 45 1.506 2.567 0.007 - 2TET O3 46 1.434 2.493 -0.062 - 2TET C24 47 1.653 2.532 0.035 - 2TET C25 48 1.742 2.632 0.074 - 2TET C26 49 1.876 2.599 0.099 - 2TET C27 50 1.927 2.467 0.080 - 2TET C28 51 2.065 2.425 0.105 - 2TET C29 52 2.168 2.476 0.021 - 2TET C30 53 2.301 2.439 0.055 - 2TET C31 54 2.328 2.338 0.142 - 2TET O4 55 2.461 2.300 0.163 - 2TET C32 56 2.496 2.206 0.264 - 2TET C33 57 2.221 2.277 0.214 - 2TET C34 58 2.089 2.321 0.193 - 2TET C35 59 2.157 2.569 -0.088 - 2TET C36 60 2.228 2.693 -0.096 - 2TET C37 61 2.232 2.767 -0.207 - 2TET C38 62 2.167 2.729 -0.326 - 2TET C39 63 2.097 2.609 -0.328 - 2TET C40 64 2.087 2.528 -0.210 - 2TET C41 65 2.032 2.564 -0.455 - 2TET N2 66 1.888 2.548 -0.438 - 2TET C42 67 2.087 2.430 -0.507 - 2TET C43 68 1.837 2.366 0.027 - 2TET C44 69 1.701 2.404 0.004 - 2TET H20 70 1.706 2.733 0.088 - 2TET H21 71 1.939 2.681 0.134 - 2TET H22 72 2.385 2.476 -0.002 - 2TET H23 73 2.604 2.189 0.273 - 2TET H24 74 2.449 2.108 0.256 - 2TET H25 75 2.463 2.244 0.361 - 2TET H26 76 2.229 2.192 0.280 - 2TET H27 77 2.006 2.264 0.236 - 2TET H28 78 2.279 2.721 -0.004 - 2TET H29 79 2.277 2.866 -0.206 - 2TET H30 80 2.176 2.800 -0.408 - 2TET H31 81 2.024 2.440 -0.215 - 2TET H32 82 2.047 2.643 -0.528 - 2TET H33 83 1.855 2.513 -0.349 - 2TET H34 84 2.030 2.389 -0.591 - 2TET H35 85 2.071 2.358 -0.425 - 2TET H36 86 2.194 2.438 -0.530 - 2TET H37 87 1.870 2.264 0.007 - 2TET H38 88 1.630 2.330 -0.032 - 3TET C45 89 1.791 2.587 -0.534 - 3TET O5 90 1.836 2.644 -0.634 - 3TET C46 91 1.647 2.577 -0.515 - 3TET C47 92 1.587 2.522 -0.400 - 3TET C48 93 1.451 2.508 -0.389 - 3TET C49 94 1.364 2.545 -0.492 - 3TET C50 95 1.218 2.531 -0.472 - 3TET C51 96 1.121 2.637 -0.485 - 3TET C52 97 0.986 2.596 -0.476 - 3TET C53 98 0.943 2.465 -0.456 - 3TET O6 99 0.814 2.427 -0.432 - 3TET C54 100 0.725 2.529 -0.393 - 3TET C55 101 1.041 2.368 -0.458 - 3TET C56 102 1.173 2.398 -0.461 - 3TET C57 103 1.147 2.776 -0.505 - 3TET C58 104 1.081 2.840 -0.613 - 3TET C59 105 1.101 2.974 -0.634 - 3TET C60 106 1.186 3.051 -0.553 - 3TET C61 107 1.260 2.983 -0.454 - 3TET C62 108 1.234 2.850 -0.427 - 3TET C63 109 1.357 3.060 -0.365 - 3TET N3 110 1.283 3.182 -0.316 - 3TET C64 111 1.489 3.091 -0.433 - 3TET C65 112 1.420 2.598 -0.608 - 3TET C66 113 1.558 2.620 -0.616 - 3TET H39 114 1.645 2.477 -0.320 - 3TET H40 115 1.416 2.458 -0.299 - 3TET H41 116 0.909 2.672 -0.483 - 3TET H42 117 0.631 2.491 -0.352 - 3TET H43 118 0.699 2.601 -0.471 - 3TET H44 119 0.771 2.581 -0.307 - 3TET H45 120 1.007 2.265 -0.449 - 3TET H46 121 1.242 2.314 -0.457 - 3TET H47 122 1.015 2.785 -0.678 - 3TET H48 123 1.053 3.021 -0.721 - 3TET H49 124 1.217 3.153 -0.566 - 3TET H50 125 1.284 2.801 -0.344 - 3TET H51 126 1.392 3.002 -0.280 - 3TET H52 127 1.280 3.263 -0.377 - 3TET H53 128 1.562 3.139 -0.367 - 3TET H54 129 1.467 3.158 -0.516 - 3TET H55 130 1.528 2.999 -0.477 - 3TET H56 131 1.361 2.642 -0.687 - 3TET H57 132 1.599 2.668 -0.703 - 4TET C67 133 1.274 3.211 -0.182 - 4TET O7 134 1.305 3.124 -0.101 - 4TET C68 135 1.245 3.351 -0.138 - 4TET C69 136 1.283 3.400 -0.011 - 4TET C70 137 1.246 3.527 0.024 - 4TET C71 138 1.168 3.606 -0.060 - 4TET C72 139 1.139 3.739 -0.014 - 4TET C73 140 1.160 3.853 -0.099 - 4TET C74 141 1.130 3.983 -0.049 - 4TET C75 142 1.067 4.001 0.077 - 4TET O8 143 1.026 4.118 0.132 - 4TET C76 144 1.052 4.247 0.069 - 4TET C77 145 1.032 3.889 0.147 - 4TET C78 146 1.068 3.759 0.110 - 4TET C79 147 1.227 3.857 -0.234 - 4TET C80 148 1.183 3.936 -0.341 - 4TET C81 149 1.246 3.929 -0.462 - 4TET C82 150 1.344 3.836 -0.486 - 4TET C83 151 1.392 3.763 -0.381 - 4TET C84 152 1.338 3.774 -0.253 - 4TET C85 153 1.497 3.651 -0.401 - 4TET N4 154 1.426 3.532 -0.414 - 4TET C86 155 1.599 3.635 -0.290 - 4TET C87 156 1.125 3.554 -0.178 - 4TET C88 157 1.165 3.429 -0.218 - 4TET H58 158 1.352 3.343 0.051 - 4TET H59 159 1.277 3.560 0.123 - 4TET H60 160 1.148 4.075 -0.105 - 4TET H61 161 0.986 4.323 0.109 - 4TET H62 162 1.056 4.245 -0.041 - 4TET H63 163 1.156 4.267 0.094 - 4TET H64 164 0.977 3.900 0.240 - 4TET H65 165 1.047 3.677 0.177 - 4TET H66 166 1.112 4.014 -0.315 - 4TET H67 167 1.213 4.005 -0.533 - 4TET H68 168 1.380 3.821 -0.587 - 4TET H69 169 1.386 3.714 -0.176 - 4TET H70 170 1.555 3.679 -0.489 - 4TET H71 171 1.358 3.512 -0.341 - 4TET H72 172 1.630 3.732 -0.251 - 4TET H73 173 1.681 3.573 -0.329 - 4TET H74 174 1.551 3.586 -0.204 - 4TET H75 175 1.058 3.602 -0.249 - 4TET H76 176 1.116 3.401 -0.310 - 5CAP C89 177 1.848 2.870 0.955 - 5CAP O9 178 1.729 2.919 0.883 - 5CAP H77 179 1.830 2.767 0.986 - 5CAP H78 180 1.853 2.924 1.051 - 5CAP H79 181 1.945 2.885 0.909 - 6CAP C90 182 1.268 3.509 -0.811 - 6CAP C91 183 1.412 3.468 -0.779 - 6CAP C92 184 1.501 3.546 -0.879 - 6CAP C93 185 1.428 3.313 -0.799 - 6CAP O10 186 1.457 3.509 -0.650 - 6CAP C94 187 1.387 3.484 -0.537 - 6CAP O11 188 1.301 3.397 -0.519 - 6CAP H80 189 1.239 3.480 -0.912 - 6CAP H81 190 1.261 3.615 -0.784 - 6CAP H82 191 1.199 3.454 -0.746 - 6CAP H83 192 1.595 3.490 -0.880 - 6CAP H84 193 1.522 3.644 -0.835 - 6CAP H85 194 1.471 3.556 -0.983 - 6CAP H86 195 1.420 3.284 -0.904 - 6CAP H87 196 1.524 3.284 -0.754 - 6CAP H88 197 1.342 3.268 -0.748 - 4.33351 4.33351 4.33351 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 167400.0 - 197 - 1TET C1 1 2.153 2.862 1.031 - 1TET O1 2 2.148 2.823 0.917 - 1TET C2 3 2.038 2.840 1.117 - 1TET C3 4 2.041 2.876 1.254 - 1TET C4 5 1.928 2.856 1.330 - 1TET C5 6 1.811 2.806 1.268 - 1TET C6 7 1.690 2.788 1.350 - 1TET C7 8 1.563 2.834 1.308 - 1TET C8 9 1.455 2.819 1.388 - 1TET C9 10 1.455 2.737 1.505 - 1TET O2 11 1.344 2.707 1.576 - 1TET C10 12 1.211 2.741 1.519 - 1TET C11 13 1.583 2.698 1.553 - 1TET C12 14 1.695 2.725 1.477 - 1TET C13 15 1.540 2.906 1.178 - 1TET C14 16 1.614 3.019 1.139 - 1TET C15 17 1.588 3.082 1.013 - 1TET C16 18 1.493 3.030 0.927 - 1TET C17 19 1.421 2.915 0.958 - 1TET C18 20 1.447 2.857 1.083 - 1TET C19 21 1.321 2.853 0.861 - 1TET N1 22 1.399 2.797 0.752 - 1TET C20 23 1.217 2.958 0.810 - 1TET C21 24 1.811 2.756 1.139 - 1TET C22 25 1.924 2.774 1.061 - 1TET H1 26 2.127 2.917 1.304 - 1TET H2 27 1.925 2.887 1.434 - 1TET H3 28 1.363 2.863 1.349 - 1TET H4 29 1.128 2.690 1.570 - 1TET H5 30 1.209 2.698 1.418 - 1TET H6 31 1.186 2.847 1.508 - 1TET H7 32 1.587 2.633 1.640 - 1TET H8 33 1.790 2.680 1.505 - 1TET H9 34 1.682 3.055 1.216 - 1TET H10 35 1.641 3.173 0.991 - 1TET H11 36 1.476 3.077 0.831 - 1TET H12 37 1.384 2.771 1.101 - 1TET H13 38 1.260 2.777 0.912 - 1TET H14 39 1.500 2.805 0.756 - 1TET H15 40 1.135 2.905 0.761 - 1TET H16 41 1.259 3.030 0.739 - 1TET H17 42 1.172 3.008 0.897 - 1TET H18 43 1.727 2.704 1.095 - 1TET H19 44 1.921 2.729 0.963 - 2TET C23 45 1.342 2.718 0.653 - 2TET O3 46 1.220 2.699 0.651 - 2TET C24 47 1.430 2.651 0.552 - 2TET C25 48 1.374 2.584 0.442 - 2TET C26 49 1.456 2.532 0.337 - 2TET C27 50 1.595 2.543 0.352 - 2TET C28 51 1.685 2.493 0.246 - 2TET C29 52 1.653 2.500 0.105 - 2TET C30 53 1.728 2.428 0.006 - 2TET C31 54 1.832 2.337 0.050 - 2TET O4 55 1.905 2.255 -0.028 - 2TET C32 56 1.891 2.277 -0.165 - 2TET C33 57 1.861 2.332 0.191 - 2TET C34 58 1.792 2.407 0.285 - 2TET C35 59 1.543 2.582 0.057 - 2TET C36 60 1.528 2.719 0.091 - 2TET C37 61 1.431 2.794 0.019 - 2TET C38 62 1.344 2.732 -0.072 - 2TET C39 63 1.353 2.594 -0.097 - 2TET C40 64 1.459 2.527 -0.039 - 2TET C41 65 1.275 2.533 -0.213 - 2TET N2 66 1.299 2.602 -0.337 - 2TET C42 67 1.119 2.546 -0.181 - 2TET C43 68 1.652 2.600 0.468 - 2TET C44 69 1.569 2.655 0.566 - 2TET H20 70 1.269 2.565 0.428 - 2TET H21 71 1.415 2.485 0.249 - 2TET H22 72 1.689 2.429 -0.095 - 2TET H23 73 1.884 2.383 -0.193 - 2TET H24 74 1.799 2.225 -0.194 - 2TET H25 75 1.968 2.234 -0.230 - 2TET H26 76 1.942 2.266 0.222 - 2TET H27 77 1.807 2.391 0.391 - 2TET H28 78 1.599 2.772 0.153 - 2TET H29 79 1.426 2.901 0.033 - 2TET H30 80 1.266 2.791 -0.120 - 2TET H31 81 1.481 2.427 -0.075 - 2TET H32 82 1.298 2.427 -0.215 - 2TET H33 83 1.288 2.703 -0.337 - 2TET H34 84 1.053 2.500 -0.254 - 2TET H35 85 1.089 2.651 -0.177 - 2TET H36 86 1.101 2.512 -0.078 - 2TET H37 87 1.759 2.606 0.485 - 2TET H38 88 1.616 2.703 0.652 - 3TET C45 89 1.314 2.534 -0.452 - 3TET O5 90 1.307 2.411 -0.461 - 3TET C46 91 1.328 2.613 -0.583 - 3TET C47 92 1.364 2.751 -0.583 - 3TET C48 93 1.379 2.821 -0.705 - 3TET C49 94 1.365 2.757 -0.827 - 3TET C50 95 1.387 2.836 -0.953 - 3TET C51 96 1.484 2.937 -0.975 - 3TET C52 97 1.484 2.993 -1.104 - 3TET C53 98 1.396 2.965 -1.203 - 3TET O6 99 1.412 3.044 -1.315 - 3TET C54 100 1.322 3.013 -1.424 - 3TET C55 101 1.295 2.872 -1.176 - 3TET C56 102 1.295 2.805 -1.055 - 3TET C57 103 1.590 2.962 -0.883 - 3TET C58 104 1.664 2.855 -0.835 - 3TET C59 105 1.756 2.876 -0.733 - 3TET C60 106 1.801 3.003 -0.692 - 3TET C61 107 1.741 3.116 -0.750 - 3TET C62 108 1.631 3.093 -0.841 - 3TET C63 109 1.784 3.251 -0.692 - 3TET N3 110 1.655 3.318 -0.659 - 3TET C64 111 1.862 3.327 -0.798 - 3TET C65 112 1.337 2.621 -0.831 - 3TET C66 113 1.315 2.541 -0.707 - 3TET H39 114 1.395 2.803 -0.494 - 3TET H40 115 1.410 2.925 -0.696 - 3TET H41 116 1.557 3.068 -1.132 - 3TET H42 117 1.328 2.906 -1.444 - 3TET H43 118 1.344 3.075 -1.511 - 3TET H44 119 1.219 3.039 -1.397 - 3TET H45 120 1.230 2.842 -1.259 - 3TET H46 121 1.220 2.726 -1.046 - 3TET H47 122 1.658 2.758 -0.883 - 3TET H48 123 1.810 2.786 -0.701 - 3TET H49 124 1.887 3.008 -0.625 - 3TET H50 125 1.579 3.178 -0.884 - 3TET H51 126 1.841 3.242 -0.599 - 3TET H52 127 1.596 3.346 -0.736 - 3TET H53 128 1.798 3.331 -0.887 - 3TET H54 129 1.951 3.270 -0.825 - 3TET H55 130 1.898 3.427 -0.771 - 3TET H56 131 1.336 2.567 -0.926 - 3TET H57 132 1.289 2.437 -0.720 - 4TET C67 133 1.607 3.345 -0.531 - 4TET O7 134 1.675 3.338 -0.430 - 4TET C68 135 1.480 3.408 -0.518 - 4TET C69 136 1.447 3.518 -0.437 - 4TET C70 137 1.320 3.572 -0.434 - 4TET C71 138 1.212 3.519 -0.506 - 4TET C72 139 1.081 3.585 -0.493 - 4TET C73 140 1.008 3.651 -0.596 - 4TET C74 141 0.877 3.705 -0.567 - 4TET C75 142 0.828 3.706 -0.433 - 4TET O8 143 0.704 3.761 -0.421 - 4TET C76 144 0.635 3.747 -0.296 - 4TET C77 145 0.908 3.645 -0.334 - 4TET C78 146 1.023 3.582 -0.364 - 4TET C79 147 1.055 3.672 -0.738 - 4TET C80 148 0.970 3.648 -0.851 - 4TET C81 149 1.016 3.668 -0.979 - 4TET C82 150 1.144 3.708 -0.997 - 4TET C83 151 1.231 3.724 -0.892 - 4TET C84 152 1.186 3.709 -0.759 - 4TET C85 153 1.378 3.747 -0.910 - 4TET N4 154 1.443 3.629 -0.861 - 4TET C86 155 1.424 3.881 -0.847 - 4TET C87 156 1.240 3.405 -0.587 - 4TET C88 157 1.371 3.353 -0.594 - 4TET H58 158 1.522 3.574 -0.383 - 4TET H59 159 1.299 3.656 -0.369 - 4TET H60 160 0.820 3.750 -0.648 - 4TET H61 161 0.650 3.644 -0.262 - 4TET H62 162 0.529 3.774 -0.307 - 4TET H63 163 0.684 3.819 -0.229 - 4TET H64 164 0.882 3.647 -0.229 - 4TET H65 165 1.075 3.527 -0.286 - 4TET H66 166 0.868 3.614 -0.835 - 4TET H67 167 0.951 3.636 -1.060 - 4TET H68 168 1.181 3.720 -1.099 - 4TET H69 169 1.255 3.709 -0.676 - 4TET H70 170 1.398 3.762 -1.018 - 4TET H71 171 1.413 3.582 -0.775 - 4TET H72 172 1.387 3.900 -0.746 - 4TET H73 173 1.382 3.963 -0.907 - 4TET H74 174 1.533 3.891 -0.844 - 4TET H75 175 1.162 3.357 -0.647 - 4TET H76 176 1.394 3.268 -0.658 - 5CAP C89 177 2.381 2.925 1.010 - 5CAP O9 178 2.263 2.925 1.094 - 5CAP H77 179 2.355 2.965 0.912 - 5CAP H78 180 2.405 2.819 1.001 - 5CAP H79 181 2.465 2.977 1.057 - 6CAP C90 182 1.400 3.400 -1.201 - 6CAP C91 183 1.534 3.462 -1.182 - 6CAP C92 184 1.572 3.540 -1.307 - 6CAP C93 185 1.643 3.358 -1.148 - 6CAP O10 186 1.525 3.563 -1.077 - 6CAP C94 187 1.493 3.528 -0.945 - 6CAP O11 188 1.493 3.414 -0.898 - 6CAP H80 189 1.377 3.340 -1.114 - 6CAP H81 190 1.394 3.350 -1.298 - 6CAP H82 191 1.322 3.478 -1.207 - 6CAP H83 192 1.663 3.597 -1.287 - 6CAP H84 193 1.491 3.610 -1.332 - 6CAP H85 194 1.588 3.472 -1.391 - 6CAP H86 195 1.598 3.291 -1.074 - 6CAP H87 196 1.668 3.295 -1.233 - 6CAP H88 197 1.732 3.411 -1.114 - 4.31882 4.31882 4.31882 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 167600.0 - 197 - 1TET C1 1 1.231 2.349 1.103 - 1TET O1 2 1.290 2.242 1.086 - 1TET C2 3 1.250 2.464 1.003 - 1TET C3 4 1.333 2.451 0.891 - 1TET C4 5 1.351 2.558 0.804 - 1TET C5 6 1.292 2.682 0.819 - 1TET C6 7 1.326 2.796 0.729 - 1TET C7 8 1.293 2.798 0.594 - 1TET C8 9 1.322 2.909 0.519 - 1TET C9 10 1.391 3.023 0.574 - 1TET O2 11 1.428 3.130 0.494 - 1TET C10 12 1.520 3.231 0.538 - 1TET C11 13 1.419 3.017 0.713 - 1TET C12 14 1.392 2.906 0.785 - 1TET C13 15 1.227 2.685 0.529 - 1TET C14 16 1.113 2.625 0.584 - 1TET C15 17 1.049 2.519 0.508 - 1TET C16 18 1.103 2.481 0.383 - 1TET C17 19 1.213 2.541 0.323 - 1TET C18 20 1.274 2.641 0.402 - 1TET C19 21 1.259 2.519 0.178 - 1TET N1 22 1.397 2.487 0.170 - 1TET C20 23 1.234 2.642 0.088 - 1TET C21 24 1.213 2.701 0.932 - 1TET C22 25 1.190 2.595 1.018 - 1TET H1 26 1.382 2.356 0.872 - 1TET H2 27 1.407 2.546 0.711 - 1TET H3 28 1.305 2.916 0.412 - 1TET H4 29 1.542 3.297 0.454 - 1TET H5 30 1.614 3.183 0.568 - 1TET H6 31 1.477 3.289 0.620 - 1TET H7 32 1.471 3.103 0.754 - 1TET H8 33 1.415 2.906 0.890 - 1TET H9 34 1.056 2.660 0.670 - 1TET H10 35 0.962 2.467 0.548 - 1TET H11 36 1.056 2.407 0.318 - 1TET H12 37 1.355 2.694 0.354 - 1TET H13 38 1.201 2.430 0.149 - 1TET H14 39 1.455 2.517 0.249 - 1TET H15 40 1.244 2.607 -0.015 - 1TET H16 41 1.304 2.724 0.105 - 1TET H17 42 1.131 2.677 0.104 - 1TET H18 43 1.164 2.798 0.935 - 1TET H19 44 1.126 2.600 1.106 - 2TET C23 45 1.462 2.429 0.064 - 2TET O3 46 1.405 2.390 -0.039 - 2TET C24 47 1.612 2.439 0.069 - 2TET C25 48 1.671 2.545 0.146 - 2TET C26 49 1.809 2.547 0.165 - 2TET C27 50 1.888 2.453 0.107 - 2TET C28 51 2.037 2.449 0.129 - 2TET C29 52 2.115 2.562 0.125 - 2TET C30 53 2.253 2.553 0.152 - 2TET C31 54 2.318 2.433 0.174 - 2TET O4 55 2.455 2.438 0.186 - 2TET C32 56 2.523 2.313 0.203 - 2TET C33 57 2.239 2.316 0.179 - 2TET C34 58 2.099 2.325 0.161 - 2TET C35 59 2.060 2.691 0.088 - 2TET C36 60 2.051 2.792 0.180 - 2TET C37 61 2.008 2.915 0.143 - 2TET C38 62 1.976 2.938 0.013 - 2TET C39 63 1.988 2.841 -0.083 - 2TET C40 64 2.024 2.715 -0.042 - 2TET C41 65 1.963 2.876 -0.230 - 2TET N2 66 1.848 2.798 -0.273 - 2TET C42 67 2.088 2.839 -0.319 - 2TET C43 68 1.832 2.344 0.032 - 2TET C44 69 1.691 2.344 0.005 - 2TET H20 70 1.602 2.618 0.188 - 2TET H21 71 1.854 2.632 0.216 - 2TET H22 72 2.318 2.640 0.139 - 2TET H23 73 2.511 2.264 0.299 - 2TET H24 74 2.628 2.332 0.182 - 2TET H25 75 2.489 2.241 0.128 - 2TET H26 76 2.287 2.221 0.201 - 2TET H27 77 2.039 2.234 0.170 - 2TET H28 78 2.058 2.772 0.287 - 2TET H29 79 1.975 2.998 0.208 - 2TET H30 80 1.945 3.040 -0.009 - 2TET H31 81 2.024 2.629 -0.108 - 2TET H32 82 1.943 2.982 -0.242 - 2TET H33 83 1.806 2.739 -0.201 - 2TET H34 84 2.065 2.844 -0.426 - 2TET H35 85 2.120 2.736 -0.297 - 2TET H36 86 2.178 2.895 -0.290 - 2TET H37 87 1.887 2.259 -0.004 - 2TET H38 88 1.654 2.257 -0.047 - 3TET C45 89 1.767 2.816 -0.385 - 3TET O5 90 1.803 2.910 -0.456 - 3TET C46 91 1.632 2.759 -0.391 - 3TET C47 92 1.561 2.737 -0.271 - 3TET C48 93 1.434 2.698 -0.277 - 3TET C49 94 1.366 2.671 -0.395 - 3TET C50 95 1.220 2.640 -0.394 - 3TET C51 96 1.128 2.716 -0.468 - 3TET C52 97 0.989 2.687 -0.464 - 3TET C53 98 0.939 2.578 -0.388 - 3TET O6 99 0.803 2.550 -0.379 - 3TET C54 100 0.771 2.413 -0.367 - 3TET C55 101 1.035 2.510 -0.310 - 3TET C56 102 1.167 2.544 -0.313 - 3TET C57 103 1.166 2.831 -0.555 - 3TET C58 104 1.114 2.842 -0.680 - 3TET C59 105 1.135 2.951 -0.765 - 3TET C60 106 1.223 3.051 -0.727 - 3TET C61 107 1.288 3.038 -0.605 - 3TET C62 108 1.258 2.930 -0.517 - 3TET C63 109 1.378 3.144 -0.554 - 3TET N3 110 1.325 3.276 -0.578 - 3TET C64 111 1.520 3.129 -0.617 - 3TET C65 112 1.439 2.692 -0.513 - 3TET C66 113 1.571 2.734 -0.511 - 3TET H39 114 1.613 2.748 -0.178 - 3TET H40 115 1.381 2.676 -0.184 - 3TET H41 116 0.917 2.741 -0.525 - 3TET H42 117 0.773 2.381 -0.262 - 3TET H43 118 0.842 2.354 -0.426 - 3TET H44 119 0.668 2.397 -0.398 - 3TET H45 120 1.004 2.426 -0.247 - 3TET H46 121 1.237 2.492 -0.247 - 3TET H47 122 1.049 2.761 -0.709 - 3TET H48 123 1.086 2.951 -0.862 - 3TET H49 124 1.247 3.126 -0.802 - 3TET H50 125 1.302 2.913 -0.419 - 3TET H51 126 1.390 3.129 -0.446 - 3TET H52 127 1.378 3.327 -0.649 - 3TET H53 128 1.526 3.170 -0.718 - 3TET H54 129 1.549 3.024 -0.622 - 3TET H55 130 1.596 3.177 -0.554 - 3TET H56 131 1.388 2.688 -0.609 - 3TET H57 132 1.623 2.751 -0.605 - 4TET C67 133 1.228 3.345 -0.506 - 4TET O7 134 1.157 3.281 -0.430 - 4TET C68 135 1.202 3.493 -0.529 - 4TET C69 136 1.103 3.557 -0.448 - 4TET C70 137 1.073 3.690 -0.465 - 4TET C71 138 1.141 3.768 -0.562 - 4TET C72 139 1.109 3.915 -0.578 - 4TET C73 140 1.212 4.019 -0.589 - 4TET C74 141 1.158 4.148 -0.609 - 4TET C75 142 1.018 4.181 -0.611 - 4TET O8 143 0.980 4.317 -0.609 - 4TET C76 144 0.848 4.354 -0.662 - 4TET C77 145 0.927 4.073 -0.612 - 4TET C78 146 0.970 3.944 -0.598 - 4TET C79 147 1.356 3.994 -0.572 - 4TET C80 148 1.435 4.057 -0.666 - 4TET C81 149 1.571 4.031 -0.674 - 4TET C82 150 1.632 3.941 -0.584 - 4TET C83 151 1.546 3.875 -0.494 - 4TET C84 152 1.411 3.907 -0.482 - 4TET C85 153 1.615 3.776 -0.400 - 4TET N4 154 1.580 3.644 -0.454 - 4TET C86 155 1.575 3.791 -0.257 - 4TET C87 156 1.232 3.704 -0.649 - 4TET C88 157 1.262 3.567 -0.627 - 4TET H58 158 1.051 3.510 -0.366 - 4TET H59 159 1.003 3.742 -0.399 - 4TET H60 160 1.224 4.235 -0.610 - 4TET H61 161 0.773 4.311 -0.595 - 4TET H62 162 0.839 4.305 -0.759 - 4TET H63 163 0.837 4.462 -0.661 - 4TET H64 164 0.821 4.100 -0.620 - 4TET H65 165 0.894 3.867 -0.594 - 4TET H66 166 1.395 4.123 -0.741 - 4TET H67 167 1.628 4.071 -0.758 - 4TET H68 168 1.739 3.922 -0.588 - 4TET H69 169 1.349 3.858 -0.408 - 4TET H70 170 1.723 3.789 -0.407 - 4TET H71 171 1.505 3.597 -0.403 - 4TET H72 172 1.466 3.782 -0.256 - 4TET H73 173 1.598 3.891 -0.219 - 4TET H74 174 1.626 3.717 -0.195 - 4TET H75 175 1.291 3.768 -0.716 - 4TET H76 176 1.340 3.528 -0.692 - 5CAP C89 177 1.145 2.274 1.316 - 5CAP O9 178 1.156 2.378 1.213 - 5CAP H77 179 1.052 2.291 1.370 - 5CAP H78 180 1.233 2.285 1.381 - 5CAP H79 181 1.149 2.169 1.284 - 6CAP C90 182 1.872 3.671 -0.815 - 6CAP C91 183 1.741 3.596 -0.775 - 6CAP C92 184 1.744 3.449 -0.822 - 6CAP C93 185 1.640 3.680 -0.855 - 6CAP O10 186 1.725 3.629 -0.634 - 6CAP C94 187 1.627 3.577 -0.562 - 6CAP O11 188 1.567 3.478 -0.587 - 6CAP H80 189 1.875 3.776 -0.782 - 6CAP H81 190 1.883 3.671 -0.923 - 6CAP H82 191 1.961 3.624 -0.774 - 6CAP H83 192 1.809 3.389 -0.757 - 6CAP H84 193 1.775 3.446 -0.927 - 6CAP H85 194 1.644 3.411 -0.806 - 6CAP H86 195 1.628 3.774 -0.800 - 6CAP H87 196 1.681 3.701 -0.954 - 6CAP H88 197 1.546 3.628 -0.873 - 4.33719 4.33719 4.33719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 173600.0 - 197 - 1TET C1 1 1.015 3.158 0.371 - 1TET O1 2 0.974 3.179 0.260 - 1TET C2 3 0.987 3.028 0.423 - 1TET C3 4 0.882 2.955 0.354 - 1TET C4 5 0.852 2.825 0.400 - 1TET C5 6 0.919 2.769 0.513 - 1TET C6 7 0.883 2.633 0.565 - 1TET C7 8 0.985 2.536 0.588 - 1TET C8 9 0.933 2.409 0.635 - 1TET C9 10 0.798 2.376 0.654 - 1TET O2 11 0.760 2.251 0.699 - 1TET C10 12 0.650 2.241 0.782 - 1TET C11 13 0.704 2.472 0.617 - 1TET C12 14 0.744 2.607 0.579 - 1TET C13 15 1.126 2.546 0.569 - 1TET C14 16 1.216 2.515 0.672 - 1TET C15 17 1.353 2.541 0.654 - 1TET C16 18 1.396 2.607 0.533 - 1TET C17 19 1.306 2.624 0.425 - 1TET C18 20 1.175 2.595 0.449 - 1TET C19 21 1.348 2.679 0.284 - 1TET N1 22 1.489 2.642 0.251 - 1TET C20 23 1.344 2.824 0.281 - 1TET C21 24 1.023 2.839 0.571 - 1TET C22 25 1.053 2.968 0.530 - 1TET H1 26 0.825 2.999 0.273 - 1TET H2 27 0.772 2.773 0.350 - 1TET H3 28 1.005 2.331 0.660 - 1TET H4 29 0.662 2.312 0.864 - 1TET H5 30 0.637 2.145 0.833 - 1TET H6 31 0.556 2.263 0.731 - 1TET H7 32 0.600 2.447 0.627 - 1TET H8 33 0.671 2.685 0.567 - 1TET H9 34 1.184 2.479 0.770 - 1TET H10 35 1.419 2.522 0.738 - 1TET H11 36 1.501 2.631 0.516 - 1TET H12 37 1.109 2.614 0.365 - 1TET H13 38 1.278 2.638 0.210 - 1TET H14 39 1.556 2.704 0.297 - 1TET H15 40 1.246 2.865 0.312 - 1TET H16 41 1.357 2.875 0.185 - 1TET H17 42 1.422 2.869 0.342 - 1TET H18 43 1.082 2.795 0.652 - 1TET H19 44 1.136 3.015 0.582 - 2TET C23 45 1.522 2.528 0.180 - 2TET O3 46 1.438 2.443 0.140 - 2TET C24 47 1.669 2.504 0.156 - 2TET C25 48 1.756 2.616 0.134 - 2TET C26 49 1.896 2.599 0.135 - 2TET C27 50 1.952 2.477 0.149 - 2TET C28 51 2.099 2.456 0.156 - 2TET C29 52 2.191 2.523 0.066 - 2TET C30 53 2.329 2.509 0.087 - 2TET C31 54 2.381 2.429 0.191 - 2TET O4 55 2.517 2.425 0.221 - 2TET C32 56 2.575 2.340 0.319 - 2TET C33 57 2.287 2.366 0.278 - 2TET C34 58 2.154 2.378 0.259 - 2TET C35 59 2.149 2.606 -0.049 - 2TET C36 60 2.208 2.728 -0.073 - 2TET C37 61 2.166 2.800 -0.188 - 2TET C38 62 2.073 2.744 -0.277 - 2TET C39 63 2.012 2.620 -0.250 - 2TET C40 64 2.047 2.556 -0.130 - 2TET C41 65 1.916 2.556 -0.346 - 2TET N2 66 1.776 2.580 -0.302 - 2TET C42 67 1.955 2.409 -0.379 - 2TET C43 68 1.868 2.362 0.171 - 2TET C44 69 1.727 2.381 0.174 - 2TET H20 70 1.721 2.719 0.129 - 2TET H21 71 1.958 2.687 0.118 - 2TET H22 72 2.395 2.566 0.025 - 2TET H23 73 2.518 2.246 0.315 - 2TET H24 74 2.563 2.383 0.419 - 2TET H25 75 2.680 2.320 0.297 - 2TET H26 76 2.321 2.313 0.364 - 2TET H27 77 2.084 2.336 0.330 - 2TET H28 78 2.288 2.772 -0.015 - 2TET H29 79 2.210 2.896 -0.212 - 2TET H30 80 2.038 2.800 -0.363 - 2TET H31 81 2.007 2.455 -0.118 - 2TET H32 82 1.931 2.613 -0.438 - 2TET H33 83 1.755 2.591 -0.203 - 2TET H34 84 1.934 2.392 -0.486 - 2TET H35 85 1.909 2.339 -0.309 - 2TET H36 86 2.064 2.394 -0.375 - 2TET H37 87 1.909 2.263 0.187 - 2TET H38 88 1.666 2.293 0.189 - 3TET C45 89 1.674 2.592 -0.389 - 3TET O5 90 1.696 2.582 -0.508 - 3TET C46 91 1.539 2.614 -0.336 - 3TET C47 92 1.504 2.602 -0.198 - 3TET C48 93 1.387 2.649 -0.146 - 3TET C49 94 1.289 2.696 -0.228 - 3TET C50 95 1.160 2.739 -0.173 - 3TET C51 96 1.104 2.870 -0.184 - 3TET C52 97 0.981 2.894 -0.121 - 3TET C53 98 0.916 2.799 -0.034 - 3TET O6 99 0.800 2.820 0.026 - 3TET C54 100 0.722 2.937 0.000 - 3TET C55 101 0.977 2.671 -0.021 - 3TET C56 102 1.099 2.640 -0.092 - 3TET C57 103 1.168 2.975 -0.273 - 3TET C58 104 1.084 3.057 -0.353 - 3TET C59 105 1.127 3.152 -0.441 - 3TET C60 106 1.264 3.179 -0.445 - 3TET C61 107 1.349 3.112 -0.359 - 3TET C62 108 1.305 3.003 -0.278 - 3TET C63 109 1.496 3.151 -0.352 - 3TET N3 110 1.521 3.294 -0.371 - 3TET C64 111 1.577 3.079 -0.467 - 3TET C65 112 1.314 2.700 -0.368 - 3TET C66 113 1.437 2.660 -0.423 - 3TET H39 114 1.579 2.564 -0.128 - 3TET H40 115 1.375 2.644 -0.038 - 3TET H41 116 0.943 2.995 -0.124 - 3TET H42 117 0.777 3.021 0.043 - 3TET H43 118 0.625 2.920 0.049 - 3TET H44 119 0.707 2.944 -0.108 - 3TET H45 120 0.927 2.595 0.038 - 3TET H46 121 1.144 2.542 -0.084 - 3TET H47 122 0.976 3.043 -0.355 - 3TET H48 123 1.058 3.201 -0.509 - 3TET H49 124 1.293 3.269 -0.498 - 3TET H50 125 1.371 2.938 -0.222 - 3TET H51 126 1.541 3.117 -0.259 - 3TET H52 127 1.514 3.331 -0.465 - 3TET H53 128 1.557 3.121 -0.566 - 3TET H54 129 1.562 2.972 -0.477 - 3TET H55 130 1.685 3.098 -0.462 - 3TET H56 131 1.238 2.739 -0.435 - 3TET H57 132 1.451 2.658 -0.531 - 4TET C67 133 1.575 3.377 -0.272 - 4TET O7 134 1.601 3.326 -0.163 - 4TET C68 135 1.598 3.520 -0.305 - 4TET C69 136 1.714 3.588 -0.268 - 4TET C70 137 1.732 3.726 -0.288 - 4TET C71 138 1.635 3.799 -0.362 - 4TET C72 139 1.648 3.948 -0.391 - 4TET C73 140 1.633 4.002 -0.523 - 4TET C74 141 1.655 4.138 -0.535 - 4TET C75 142 1.682 4.223 -0.427 - 4TET O8 143 1.699 4.360 -0.436 - 4TET C76 144 1.662 4.422 -0.562 - 4TET C77 145 1.692 4.167 -0.299 - 4TET C78 146 1.681 4.030 -0.281 - 4TET C79 147 1.601 3.928 -0.647 - 4TET C80 148 1.489 3.964 -0.723 - 4TET C81 149 1.458 3.890 -0.836 - 4TET C82 150 1.525 3.770 -0.867 - 4TET C83 151 1.634 3.733 -0.791 - 4TET C84 152 1.667 3.804 -0.675 - 4TET C85 153 1.703 3.603 -0.827 - 4TET N4 154 1.658 3.502 -0.730 - 4TET C86 155 1.857 3.617 -0.832 - 4TET C87 156 1.522 3.732 -0.411 - 4TET C88 157 1.508 3.596 -0.379 - 4TET H58 158 1.791 3.529 -0.220 - 4TET H59 159 1.820 3.782 -0.256 - 4TET H60 160 1.652 4.173 -0.638 - 4TET H61 161 1.684 4.530 -0.555 - 4TET H62 162 1.557 4.404 -0.585 - 4TET H63 163 1.727 4.382 -0.639 - 4TET H64 164 1.715 4.235 -0.218 - 4TET H65 165 1.704 3.992 -0.181 - 4TET H66 166 1.428 4.047 -0.690 - 4TET H67 167 1.374 3.923 -0.896 - 4TET H68 168 1.511 3.709 -0.955 - 4TET H69 169 1.747 3.768 -0.613 - 4TET H70 170 1.662 3.575 -0.925 - 4TET H71 171 1.700 3.501 -0.636 - 4TET H72 172 1.892 3.643 -0.732 - 4TET H73 173 1.883 3.691 -0.908 - 4TET H74 174 1.902 3.520 -0.856 - 4TET H75 175 1.450 3.791 -0.466 - 4TET H76 176 1.412 3.557 -0.410 - 5CAP C89 177 1.089 3.380 0.382 - 5CAP O9 178 1.084 3.248 0.440 - 5CAP H77 179 1.144 3.387 0.289 - 5CAP H78 180 1.136 3.448 0.454 - 5CAP H79 181 0.987 3.418 0.371 - 6CAP C90 182 1.254 3.505 -0.965 - 6CAP C91 183 1.308 3.456 -0.832 - 6CAP C92 184 1.289 3.306 -0.831 - 6CAP C93 185 1.243 3.518 -0.708 - 6CAP O10 186 1.452 3.484 -0.836 - 6CAP C94 187 1.533 3.447 -0.736 - 6CAP O11 188 1.506 3.373 -0.645 - 6CAP H80 189 1.146 3.497 -0.974 - 6CAP H81 190 1.297 3.446 -1.047 - 6CAP H82 191 1.284 3.610 -0.975 - 6CAP H83 192 1.365 3.244 -0.880 - 6CAP H84 193 1.192 3.273 -0.871 - 6CAP H85 194 1.289 3.273 -0.727 - 6CAP H86 195 1.254 3.626 -0.708 - 6CAP H87 196 1.136 3.497 -0.703 - 6CAP H88 197 1.287 3.474 -0.618 - 4.31545 4.31545 4.31545 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174000.0 - 197 - 1TET C1 1 1.153 3.197 -0.354 - 1TET O1 2 1.265 3.170 -0.395 - 1TET C2 3 1.112 3.156 -0.220 - 1TET C3 4 1.004 3.227 -0.160 - 1TET C4 5 0.969 3.207 -0.025 - 1TET C5 6 1.041 3.115 0.058 - 1TET C6 7 0.999 3.097 0.196 - 1TET C7 8 0.999 2.971 0.257 - 1TET C8 9 0.957 2.966 0.394 - 1TET C9 10 0.902 3.074 0.456 - 1TET O2 11 0.854 3.055 0.580 - 1TET C10 12 0.927 3.135 0.675 - 1TET C11 13 0.898 3.194 0.388 - 1TET C12 14 0.950 3.209 0.264 - 1TET C13 15 1.052 2.846 0.203 - 1TET C14 16 0.991 2.792 0.091 - 1TET C15 17 1.034 2.667 0.039 - 1TET C16 18 1.138 2.597 0.102 - 1TET C17 19 1.205 2.652 0.213 - 1TET C18 20 1.159 2.780 0.261 - 1TET C19 21 1.317 2.579 0.282 - 1TET N1 22 1.439 2.593 0.214 - 1TET C20 23 1.278 2.434 0.294 - 1TET C21 24 1.150 3.048 0.001 - 1TET C22 25 1.184 3.067 -0.134 - 1TET H1 26 0.943 3.291 -0.222 - 1TET H2 27 0.883 3.259 0.016 - 1TET H3 28 0.970 2.877 0.455 - 1TET H4 29 1.026 3.094 0.692 - 1TET H5 30 0.869 3.137 0.767 - 1TET H6 31 0.932 3.239 0.642 - 1TET H7 32 0.853 3.283 0.431 - 1TET H8 33 0.962 3.309 0.225 - 1TET H9 34 0.901 2.834 0.047 - 1TET H10 35 0.973 2.622 -0.039 - 1TET H11 36 1.166 2.501 0.061 - 1TET H12 37 1.208 2.831 0.343 - 1TET H13 38 1.331 2.613 0.386 - 1TET H14 39 1.476 2.507 0.174 - 1TET H15 40 1.292 2.380 0.200 - 1TET H16 41 1.175 2.422 0.328 - 1TET H17 42 1.339 2.384 0.370 - 1TET H18 43 1.209 2.982 0.063 - 1TET H19 44 1.272 3.031 -0.185 - 2TET C23 45 1.533 2.690 0.230 - 2TET O3 46 1.511 2.777 0.311 - 2TET C24 47 1.667 2.661 0.180 - 2TET C25 48 1.689 2.567 0.072 - 2TET C26 49 1.824 2.532 0.036 - 2TET C27 50 1.935 2.593 0.100 - 2TET C28 51 2.074 2.549 0.071 - 2TET C29 52 2.186 2.630 0.078 - 2TET C30 53 2.320 2.572 0.077 - 2TET C31 54 2.336 2.433 0.072 - 2TET O4 55 2.462 2.380 0.079 - 2TET C32 56 2.480 2.252 0.016 - 2TET C33 57 2.221 2.356 0.055 - 2TET C34 58 2.086 2.408 0.053 - 2TET C35 59 2.184 2.773 0.083 - 2TET C36 60 2.272 2.841 0.172 - 2TET C37 61 2.272 2.980 0.173 - 2TET C38 62 2.182 3.054 0.096 - 2TET C39 63 2.095 2.991 0.007 - 2TET C40 64 2.102 2.850 0.002 - 2TET C41 65 1.987 3.071 -0.063 - 2TET N2 66 1.884 2.982 -0.119 - 2TET C42 67 2.044 3.151 -0.178 - 2TET C43 68 1.907 2.682 0.196 - 2TET C44 69 1.780 2.716 0.239 - 2TET H20 70 1.604 2.529 0.016 - 2TET H21 71 1.838 2.462 -0.045 - 2TET H22 72 2.403 2.641 0.076 - 2TET H23 73 2.413 2.244 -0.069 - 2TET H24 74 2.451 2.162 0.073 - 2TET H25 75 2.585 2.243 -0.013 - 2TET H26 76 2.228 2.248 0.040 - 2TET H27 77 2.000 2.341 0.046 - 2TET H28 78 2.336 2.791 0.244 - 2TET H29 79 2.337 3.033 0.241 - 2TET H30 80 2.177 3.161 0.110 - 2TET H31 81 2.032 2.796 -0.060 - 2TET H32 82 1.948 3.142 0.010 - 2TET H33 83 1.881 2.974 -0.220 - 2TET H34 84 2.087 3.079 -0.249 - 2TET H35 85 2.121 3.222 -0.142 - 2TET H36 86 1.973 3.214 -0.233 - 2TET H37 87 1.994 2.730 0.241 - 2TET H38 88 1.772 2.787 0.321 - 3TET C45 89 1.771 2.936 -0.049 - 3TET O5 90 1.757 2.968 0.066 - 3TET C46 91 1.673 2.843 -0.120 - 3TET C47 92 1.704 2.763 -0.229 - 3TET C48 93 1.604 2.683 -0.291 - 3TET C49 94 1.477 2.677 -0.239 - 3TET C50 95 1.364 2.590 -0.297 - 3TET C51 96 1.342 2.573 -0.438 - 3TET C52 97 1.235 2.485 -0.475 - 3TET C53 98 1.154 2.420 -0.383 - 3TET O6 99 1.050 2.334 -0.412 - 3TET C54 100 0.979 2.345 -0.542 - 3TET C55 101 1.185 2.430 -0.246 - 3TET C56 102 1.286 2.524 -0.204 - 3TET C57 103 1.411 2.644 -0.544 - 3TET C58 104 1.460 2.576 -0.656 - 3TET C59 105 1.524 2.638 -0.764 - 3TET C60 106 1.548 2.773 -0.757 - 3TET C61 107 1.492 2.848 -0.655 - 3TET C62 108 1.426 2.787 -0.548 - 3TET C63 109 1.489 3.003 -0.653 - 3TET N3 110 1.508 3.054 -0.517 - 3TET C64 111 1.353 3.056 -0.698 - 3TET C65 112 1.449 2.750 -0.120 - 3TET C66 113 1.541 2.837 -0.066 - 3TET H39 114 1.800 2.765 -0.280 - 3TET H40 115 1.625 2.628 -0.382 - 3TET H41 116 1.224 2.474 -0.583 - 3TET H42 117 1.036 2.292 -0.618 - 3TET H43 118 0.979 2.448 -0.578 - 3TET H44 119 0.877 2.307 -0.530 - 3TET H45 120 1.122 2.371 -0.181 - 3TET H46 121 1.310 2.528 -0.098 - 3TET H47 122 1.430 2.472 -0.662 - 3TET H48 123 1.551 2.593 -0.859 - 3TET H49 124 1.612 2.821 -0.830 - 3TET H50 125 1.369 2.843 -0.474 - 3TET H51 126 1.557 3.048 -0.725 - 3TET H52 127 1.422 3.079 -0.467 - 3TET H53 128 1.271 3.013 -0.638 - 3TET H54 129 1.316 3.035 -0.799 - 3TET H55 130 1.350 3.162 -0.676 - 3TET H56 131 1.347 2.745 -0.083 - 3TET H57 132 1.512 2.880 0.030 - 4TET C67 133 1.619 3.125 -0.469 - 4TET O7 134 1.726 3.115 -0.528 - 4TET C68 135 1.620 3.196 -0.339 - 4TET C69 136 1.708 3.301 -0.315 - 4TET C70 137 1.718 3.359 -0.190 - 4TET C71 138 1.631 3.326 -0.087 - 4TET C72 139 1.630 3.400 0.033 - 4TET C73 140 1.602 3.537 0.029 - 4TET C74 141 1.592 3.598 0.160 - 4TET C75 142 1.621 3.530 0.281 - 4TET O8 143 1.619 3.611 0.391 - 4TET C76 144 1.661 3.561 0.518 - 4TET C77 145 1.655 3.395 0.273 - 4TET C78 146 1.651 3.328 0.149 - 4TET C79 147 1.582 3.626 -0.091 - 4TET C80 148 1.647 3.748 -0.100 - 4TET C81 149 1.643 3.820 -0.219 - 4TET C82 150 1.556 3.781 -0.324 - 4TET C83 151 1.482 3.665 -0.313 - 4TET C84 152 1.495 3.590 -0.196 - 4TET C85 153 1.405 3.613 -0.432 - 4TET N4 154 1.263 3.598 -0.410 - 4TET C86 155 1.451 3.474 -0.474 - 4TET C87 156 1.537 3.225 -0.115 - 4TET C88 157 1.532 3.155 -0.238 - 4TET H58 158 1.784 3.334 -0.384 - 4TET H59 159 1.795 3.434 -0.170 - 4TET H60 160 1.561 3.702 0.167 - 4TET H61 161 1.684 3.640 0.592 - 4TET H62 162 1.758 3.511 0.509 - 4TET H63 163 1.587 3.490 0.553 - 4TET H64 164 1.677 3.340 0.364 - 4TET H65 165 1.681 3.224 0.144 - 4TET H66 166 1.716 3.778 -0.022 - 4TET H67 167 1.701 3.909 -0.244 - 4TET H68 168 1.562 3.834 -0.418 - 4TET H69 169 1.439 3.498 -0.188 - 4TET H70 170 1.421 3.687 -0.512 - 4TET H71 171 1.234 3.536 -0.335 - 4TET H72 172 1.407 3.436 -0.566 - 4TET H73 173 1.426 3.405 -0.394 - 4TET H74 174 1.559 3.464 -0.495 - 4TET H75 175 1.463 3.194 -0.043 - 4TET H76 176 1.463 3.074 -0.257 - 5CAP C89 177 1.084 3.298 -0.565 - 5CAP O9 178 1.056 3.265 -0.427 - 5CAP H77 179 1.177 3.356 -0.562 - 5CAP H78 180 1.004 3.358 -0.609 - 5CAP H79 181 1.108 3.211 -0.629 - 6CAP C90 182 0.805 3.603 -0.422 - 6CAP C91 183 0.916 3.692 -0.476 - 6CAP C92 184 0.876 3.834 -0.432 - 6CAP C93 185 0.914 3.682 -0.632 - 6CAP O10 186 1.040 3.648 -0.414 - 6CAP C94 187 1.162 3.673 -0.459 - 6CAP O11 188 1.195 3.757 -0.542 - 6CAP H80 189 0.818 3.500 -0.454 - 6CAP H81 190 0.704 3.630 -0.453 - 6CAP H82 191 0.812 3.600 -0.313 - 6CAP H83 192 0.775 3.865 -0.458 - 6CAP H84 193 0.941 3.910 -0.477 - 6CAP H85 194 0.909 3.849 -0.329 - 6CAP H86 195 0.961 3.589 -0.666 - 6CAP H87 196 0.814 3.691 -0.675 - 6CAP H88 197 0.976 3.761 -0.675 - 4.34161 4.34161 4.34161 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176200.0 - 197 - 1TET C1 1 0.616 2.650 0.100 - 1TET O1 2 0.516 2.690 0.154 - 1TET C2 3 0.740 2.722 0.118 - 1TET C3 4 0.753 2.820 0.214 - 1TET C4 5 0.867 2.888 0.240 - 1TET C5 6 0.982 2.862 0.167 - 1TET C6 7 1.108 2.942 0.188 - 1TET C7 8 1.241 2.901 0.211 - 1TET C8 9 1.349 2.989 0.211 - 1TET C9 10 1.333 3.124 0.183 - 1TET O2 11 1.437 3.215 0.172 - 1TET C10 12 1.421 3.340 0.238 - 1TET C11 13 1.203 3.169 0.158 - 1TET C12 14 1.094 3.082 0.160 - 1TET C13 15 1.261 2.759 0.236 - 1TET C14 16 1.194 2.696 0.347 - 1TET C15 17 1.217 2.560 0.379 - 1TET C16 18 1.306 2.484 0.306 - 1TET C17 19 1.375 2.547 0.200 - 1TET C18 20 1.351 2.682 0.170 - 1TET C19 21 1.478 2.464 0.124 - 1TET N1 22 1.608 2.528 0.120 - 1TET C20 23 1.419 2.433 -0.009 - 1TET C21 24 0.977 2.765 0.068 - 1TET C22 25 0.858 2.704 0.042 - 1TET H1 26 0.667 2.843 0.277 - 1TET H2 27 0.871 2.961 0.319 - 1TET H3 28 1.449 2.960 0.242 - 1TET H4 29 1.513 3.398 0.232 - 1TET H5 30 1.406 3.326 0.346 - 1TET H6 31 1.338 3.404 0.205 - 1TET H7 32 1.186 3.274 0.135 - 1TET H8 33 0.990 3.109 0.143 - 1TET H9 34 1.130 2.764 0.401 - 1TET H10 35 1.178 2.521 0.472 - 1TET H11 36 1.323 2.381 0.332 - 1TET H12 37 1.401 2.721 0.082 - 1TET H13 38 1.492 2.368 0.173 - 1TET H14 39 1.622 2.618 0.073 - 1TET H15 40 1.394 2.519 -0.071 - 1TET H16 41 1.330 2.370 -0.006 - 1TET H17 42 1.492 2.380 -0.072 - 1TET H18 43 1.067 2.737 0.014 - 1TET H19 44 0.850 2.639 -0.045 - 2TET C23 45 1.716 2.495 0.203 - 2TET O3 46 1.699 2.417 0.292 - 2TET C24 47 1.847 2.558 0.172 - 2TET C25 48 1.887 2.592 0.047 - 2TET C26 49 2.014 2.642 0.026 - 2TET C27 50 2.099 2.657 0.137 - 2TET C28 51 2.230 2.719 0.120 - 2TET C29 52 2.254 2.846 0.057 - 2TET C30 53 2.391 2.889 0.040 - 2TET C31 54 2.498 2.821 0.083 - 2TET O4 55 2.624 2.872 0.058 - 2TET C32 56 2.737 2.784 0.067 - 2TET C33 57 2.475 2.704 0.155 - 2TET C34 58 2.343 2.654 0.171 - 2TET C35 59 2.148 2.934 0.009 - 2TET C36 60 2.156 2.988 -0.121 - 2TET C37 61 2.052 3.067 -0.176 - 2TET C38 62 1.938 3.096 -0.103 - 2TET C39 63 1.921 3.037 0.027 - 2TET C40 64 2.027 2.960 0.078 - 2TET C41 65 1.801 3.074 0.111 - 2TET N2 66 1.671 3.057 0.039 - 2TET C42 67 1.813 3.215 0.159 - 2TET C43 68 2.054 2.622 0.266 - 2TET C44 69 1.929 2.570 0.282 - 2TET H20 70 1.821 2.580 -0.039 - 2TET H21 71 2.058 2.661 -0.072 - 2TET H22 72 2.411 2.983 -0.010 - 2TET H23 73 2.766 2.777 0.171 - 2TET H24 74 2.826 2.819 0.013 - 2TET H25 75 2.712 2.687 0.023 - 2TET H26 76 2.558 2.655 0.203 - 2TET H27 77 2.329 2.561 0.226 - 2TET H28 78 2.243 2.960 -0.181 - 2TET H29 79 2.063 3.116 -0.273 - 2TET H30 80 1.863 3.157 -0.150 - 2TET H31 81 2.013 2.918 0.177 - 2TET H32 82 1.800 3.010 0.199 - 2TET H33 83 1.625 3.139 -0.000 - 2TET H34 84 1.903 3.234 0.217 - 2TET H35 85 1.727 3.228 0.226 - 2TET H36 86 1.800 3.281 0.073 - 2TET H37 87 2.122 2.627 0.350 - 2TET H38 88 1.910 2.531 0.382 - 3TET C45 89 1.626 2.937 -0.013 - 3TET O5 90 1.681 2.836 0.020 - 3TET C46 91 1.497 2.923 -0.098 - 3TET C47 92 1.472 2.795 -0.156 - 3TET C48 93 1.352 2.776 -0.230 - 3TET C49 94 1.257 2.884 -0.242 - 3TET C50 95 1.134 2.866 -0.311 - 3TET C51 96 1.120 2.802 -0.438 - 3TET C52 97 0.994 2.774 -0.495 - 3TET C53 98 0.883 2.816 -0.420 - 3TET O6 99 0.762 2.782 -0.478 - 3TET C54 100 0.637 2.808 -0.410 - 3TET C55 101 0.894 2.882 -0.298 - 3TET C56 102 1.019 2.896 -0.241 - 3TET C57 103 1.241 2.782 -0.522 - 3TET C58 104 1.274 2.656 -0.571 - 3TET C59 105 1.389 2.634 -0.647 - 3TET C60 106 1.483 2.739 -0.668 - 3TET C61 107 1.456 2.868 -0.611 - 3TET C62 108 1.335 2.885 -0.543 - 3TET C63 109 1.557 2.977 -0.632 - 3TET N3 110 1.581 3.062 -0.518 - 3TET C64 111 1.504 3.063 -0.756 - 3TET C65 112 1.287 3.003 -0.183 - 3TET C66 113 1.402 3.029 -0.113 - 3TET H39 114 1.545 2.714 -0.146 - 3TET H40 115 1.329 2.682 -0.277 - 3TET H41 116 0.974 2.725 -0.589 - 3TET H42 117 0.550 2.794 -0.474 - 3TET H43 118 0.631 2.914 -0.381 - 3TET H44 119 0.633 2.751 -0.317 - 3TET H45 120 0.811 2.926 -0.244 - 3TET H46 121 1.021 2.937 -0.140 - 3TET H47 122 1.195 2.583 -0.555 - 3TET H48 123 1.406 2.540 -0.696 - 3TET H49 124 1.571 2.725 -0.729 - 3TET H50 125 1.313 2.981 -0.499 - 3TET H51 126 1.654 2.931 -0.654 - 3TET H52 127 1.493 3.100 -0.482 - 3TET H53 128 1.578 3.139 -0.785 - 3TET H54 129 1.420 3.121 -0.718 - 3TET H55 130 1.481 2.998 -0.841 - 3TET H56 131 1.210 3.081 -0.182 - 3TET H57 132 1.419 3.128 -0.072 - 4TET C67 133 1.700 3.127 -0.482 - 4TET O7 134 1.800 3.106 -0.552 - 4TET C68 135 1.711 3.226 -0.374 - 4TET C69 136 1.817 3.317 -0.365 - 4TET C70 137 1.824 3.413 -0.263 - 4TET C71 138 1.722 3.439 -0.168 - 4TET C72 139 1.708 3.550 -0.070 - 4TET C73 140 1.590 3.625 -0.037 - 4TET C74 141 1.604 3.716 0.070 - 4TET C75 142 1.726 3.735 0.140 - 4TET O8 143 1.724 3.830 0.234 - 4TET C76 144 1.852 3.873 0.290 - 4TET C77 145 1.836 3.669 0.099 - 4TET C78 146 1.829 3.575 0.001 - 4TET C79 147 1.462 3.618 -0.105 - 4TET C80 148 1.341 3.613 -0.037 - 4TET C81 149 1.219 3.588 -0.106 - 4TET C82 150 1.224 3.568 -0.242 - 4TET C83 151 1.339 3.591 -0.315 - 4TET C84 152 1.456 3.606 -0.244 - 4TET C85 153 1.335 3.590 -0.471 - 4TET N4 154 1.389 3.456 -0.512 - 4TET C86 155 1.420 3.686 -0.545 - 4TET C87 156 1.612 3.343 -0.180 - 4TET C88 157 1.609 3.237 -0.273 - 4TET H58 158 1.896 3.317 -0.437 - 4TET H59 159 1.908 3.481 -0.259 - 4TET H60 160 1.521 3.782 0.095 - 4TET H61 161 1.925 3.912 0.219 - 4TET H62 162 1.903 3.788 0.337 - 4TET H63 163 1.829 3.955 0.357 - 4TET H64 164 1.929 3.684 0.154 - 4TET H65 165 1.919 3.522 -0.028 - 4TET H66 166 1.331 3.612 0.072 - 4TET H67 167 1.130 3.581 -0.044 - 4TET H68 168 1.135 3.543 -0.299 - 4TET H69 169 1.551 3.625 -0.292 - 4TET H70 170 1.230 3.600 -0.499 - 4TET H71 171 1.475 3.420 -0.470 - 4TET H72 172 1.393 3.789 -0.527 - 4TET H73 173 1.423 3.676 -0.654 - 4TET H74 174 1.524 3.669 -0.517 - 4TET H75 175 1.535 3.371 -0.108 - 4TET H76 176 1.522 3.174 -0.288 - 5CAP C89 177 0.497 2.461 -0.001 - 5CAP O9 178 0.619 2.537 0.022 - 5CAP H77 179 0.446 2.500 -0.089 - 5CAP H78 180 0.429 2.453 0.084 - 5CAP H79 181 0.525 2.357 -0.022 - 6CAP C90 182 1.046 3.213 -0.437 - 6CAP C91 183 1.082 3.277 -0.579 - 6CAP C92 184 0.956 3.336 -0.633 - 6CAP C93 185 1.121 3.173 -0.684 - 6CAP O10 186 1.173 3.386 -0.567 - 6CAP C94 187 1.297 3.356 -0.526 - 6CAP O11 188 1.336 3.241 -0.487 - 6CAP H80 189 1.127 3.164 -0.383 - 6CAP H81 190 0.983 3.123 -0.448 - 6CAP H82 191 1.004 3.292 -0.374 - 6CAP H83 192 0.916 3.419 -0.573 - 6CAP H84 193 0.880 3.259 -0.651 - 6CAP H85 194 0.971 3.385 -0.729 - 6CAP H86 195 1.149 3.078 -0.640 - 6CAP H87 196 1.039 3.142 -0.752 - 6CAP H88 197 1.202 3.210 -0.748 - 4.32322 4.32322 4.32322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176400.0 - 197 - 1TET C1 1 0.647 2.640 0.251 - 1TET O1 2 0.543 2.686 0.300 - 1TET C2 3 0.762 2.730 0.244 - 1TET C3 4 0.760 2.856 0.305 - 1TET C4 5 0.877 2.934 0.306 - 1TET C5 6 0.993 2.892 0.235 - 1TET C6 7 1.116 2.974 0.231 - 1TET C7 8 1.243 2.922 0.259 - 1TET C8 9 1.353 3.005 0.249 - 1TET C9 10 1.341 3.143 0.218 - 1TET O2 11 1.444 3.224 0.236 - 1TET C10 12 1.440 3.358 0.177 - 1TET C11 13 1.213 3.198 0.190 - 1TET C12 14 1.105 3.109 0.206 - 1TET C13 15 1.274 2.788 0.305 - 1TET C14 16 1.207 2.723 0.408 - 1TET C15 17 1.243 2.598 0.448 - 1TET C16 18 1.347 2.529 0.378 - 1TET C17 19 1.408 2.587 0.274 - 1TET C18 20 1.373 2.718 0.233 - 1TET C19 21 1.513 2.515 0.189 - 1TET N1 22 1.639 2.592 0.190 - 1TET C20 23 1.476 2.489 0.047 - 1TET C21 24 0.988 2.766 0.170 - 1TET C22 25 0.871 2.688 0.174 - 1TET H1 26 0.671 2.891 0.358 - 1TET H2 27 0.889 3.029 0.356 - 1TET H3 28 1.445 2.965 0.289 - 1TET H4 29 1.531 3.410 0.209 - 1TET H5 30 1.356 3.418 0.214 - 1TET H6 31 1.436 3.354 0.068 - 1TET H7 32 1.194 3.299 0.154 - 1TET H8 33 1.009 3.161 0.197 - 1TET H9 34 1.128 2.765 0.471 - 1TET H10 35 1.196 2.546 0.529 - 1TET H11 36 1.376 2.429 0.409 - 1TET H12 37 1.422 2.767 0.149 - 1TET H13 38 1.534 2.415 0.229 - 1TET H14 39 1.658 2.660 0.117 - 1TET H15 40 1.390 2.422 0.045 - 1TET H16 41 1.558 2.445 -0.010 - 1TET H17 42 1.449 2.583 -0.001 - 1TET H18 43 1.074 2.726 0.119 - 1TET H19 44 0.864 2.597 0.117 - 2TET C23 45 1.753 2.542 0.258 - 2TET O3 46 1.734 2.463 0.353 - 2TET C24 47 1.885 2.583 0.222 - 2TET C25 48 1.923 2.596 0.083 - 2TET C26 49 2.047 2.643 0.048 - 2TET C27 50 2.142 2.683 0.144 - 2TET C28 51 2.273 2.742 0.104 - 2TET C29 52 2.284 2.848 0.011 - 2TET C30 53 2.411 2.900 -0.016 - 2TET C31 54 2.528 2.851 0.044 - 2TET O4 55 2.643 2.913 0.005 - 2TET C32 56 2.772 2.847 0.017 - 2TET C33 57 2.520 2.748 0.138 - 2TET C34 58 2.393 2.700 0.172 - 2TET C35 59 2.164 2.905 -0.055 - 2TET C36 60 2.152 2.922 -0.191 - 2TET C37 61 2.040 2.982 -0.253 - 2TET C38 62 1.924 3.016 -0.175 - 2TET C39 63 1.930 3.002 -0.035 - 2TET C40 64 2.047 2.951 0.024 - 2TET C41 65 1.807 3.023 0.052 - 2TET N2 66 1.688 3.004 -0.032 - 2TET C42 67 1.815 3.174 0.102 - 2TET C43 68 2.105 2.669 0.278 - 2TET C44 69 1.986 2.611 0.318 - 2TET H20 70 1.848 2.569 0.009 - 2TET H21 71 2.071 2.650 -0.058 - 2TET H22 72 2.419 2.988 -0.079 - 2TET H23 73 2.796 2.845 0.125 - 2TET H24 74 2.860 2.883 -0.037 - 2TET H25 75 2.773 2.744 -0.020 - 2TET H26 76 2.610 2.714 0.189 - 2TET H27 77 2.388 2.624 0.249 - 2TET H28 78 2.234 2.880 -0.248 - 2TET H29 79 2.042 2.997 -0.360 - 2TET H30 80 1.837 3.054 -0.227 - 2TET H31 81 2.054 2.955 0.133 - 2TET H32 82 1.812 2.957 0.139 - 2TET H33 83 1.626 3.085 -0.037 - 2TET H34 84 1.725 3.195 0.161 - 2TET H35 85 1.831 3.242 0.019 - 2TET H36 86 1.901 3.184 0.169 - 2TET H37 87 2.175 2.708 0.351 - 2TET H38 88 1.958 2.605 0.423 - 3TET C45 89 1.635 2.876 -0.059 - 3TET O5 90 1.691 2.773 -0.032 - 3TET C46 91 1.505 2.868 -0.123 - 3TET C47 92 1.479 2.762 -0.212 - 3TET C48 93 1.354 2.739 -0.271 - 3TET C49 94 1.253 2.831 -0.243 - 3TET C50 95 1.123 2.828 -0.322 - 3TET C51 96 1.109 2.803 -0.459 - 3TET C52 97 0.974 2.797 -0.513 - 3TET C53 98 0.860 2.818 -0.431 - 3TET O6 99 0.730 2.816 -0.479 - 3TET C54 100 0.699 2.847 -0.614 - 3TET C55 101 0.875 2.844 -0.294 - 3TET C56 102 1.004 2.848 -0.246 - 3TET C57 103 1.224 2.787 -0.552 - 3TET C58 104 1.242 2.679 -0.639 - 3TET C59 105 1.342 2.662 -0.730 - 3TET C60 106 1.444 2.754 -0.727 - 3TET C61 107 1.430 2.865 -0.646 - 3TET C62 108 1.322 2.883 -0.563 - 3TET C63 109 1.540 2.974 -0.658 - 3TET N3 110 1.546 3.057 -0.541 - 3TET C64 111 1.518 3.066 -0.775 - 3TET C65 112 1.273 2.935 -0.154 - 3TET C66 113 1.403 2.953 -0.096 - 3TET H39 114 1.551 2.682 -0.231 - 3TET H40 115 1.341 2.660 -0.342 - 3TET H41 116 0.954 2.779 -0.618 - 3TET H42 117 0.725 2.765 -0.681 - 3TET H43 118 0.744 2.940 -0.649 - 3TET H44 119 0.590 2.862 -0.617 - 3TET H45 120 0.785 2.859 -0.238 - 3TET H46 121 1.015 2.879 -0.142 - 3TET H47 122 1.160 2.610 -0.623 - 3TET H48 123 1.357 2.572 -0.789 - 3TET H49 124 1.533 2.755 -0.790 - 3TET H50 125 1.306 2.973 -0.503 - 3TET H51 126 1.634 2.919 -0.675 - 3TET H52 127 1.468 3.123 -0.529 - 3TET H53 128 1.585 3.152 -0.770 - 3TET H54 129 1.413 3.093 -0.784 - 3TET H55 130 1.538 3.008 -0.865 - 3TET H56 131 1.200 3.011 -0.129 - 3TET H57 132 1.424 3.042 -0.038 - 4TET C67 133 1.663 3.107 -0.490 - 4TET O7 134 1.771 3.068 -0.535 - 4TET C68 135 1.667 3.205 -0.381 - 4TET C69 136 1.777 3.283 -0.344 - 4TET C70 137 1.765 3.383 -0.249 - 4TET C71 138 1.648 3.403 -0.178 - 4TET C72 139 1.641 3.511 -0.070 - 4TET C73 140 1.528 3.594 -0.046 - 4TET C74 141 1.536 3.679 0.069 - 4TET C75 142 1.646 3.688 0.148 - 4TET O8 143 1.634 3.778 0.258 - 4TET C76 144 1.739 3.786 0.351 - 4TET C77 145 1.756 3.610 0.113 - 4TET C78 146 1.752 3.531 0.004 - 4TET C79 147 1.416 3.607 -0.134 - 4TET C80 148 1.287 3.614 -0.077 - 4TET C81 149 1.180 3.607 -0.164 - 4TET C82 150 1.195 3.603 -0.303 - 4TET C83 151 1.320 3.612 -0.361 - 4TET C84 152 1.431 3.608 -0.273 - 4TET C85 153 1.350 3.611 -0.511 - 4TET N4 154 1.397 3.477 -0.536 - 4TET C86 155 1.446 3.718 -0.561 - 4TET C87 156 1.534 3.323 -0.212 - 4TET C88 157 1.550 3.228 -0.308 - 4TET H58 158 1.874 3.255 -0.383 - 4TET H59 159 1.859 3.437 -0.234 - 4TET H60 160 1.451 3.738 0.098 - 4TET H61 161 1.761 3.690 0.401 - 4TET H62 162 1.715 3.862 0.427 - 4TET H63 163 1.829 3.822 0.301 - 4TET H64 164 1.848 3.617 0.170 - 4TET H65 165 1.851 3.486 0.002 - 4TET H66 166 1.278 3.630 0.030 - 4TET H67 167 1.079 3.600 -0.124 - 4TET H68 168 1.108 3.596 -0.368 - 4TET H69 169 1.532 3.595 -0.311 - 4TET H70 170 1.257 3.631 -0.565 - 4TET H71 171 1.489 3.451 -0.502 - 4TET H72 172 1.406 3.819 -0.548 - 4TET H73 173 1.469 3.701 -0.666 - 4TET H74 174 1.542 3.713 -0.510 - 4TET H75 175 1.436 3.336 -0.166 - 4TET H76 176 1.468 3.159 -0.325 - 5CAP C89 177 0.551 2.424 0.241 - 5CAP O9 178 0.656 2.508 0.202 - 5CAP H77 179 0.574 2.321 0.214 - 5CAP H78 180 0.456 2.446 0.191 - 5CAP H79 181 0.530 2.430 0.348 - 6CAP C90 182 1.076 3.194 -0.457 - 6CAP C91 183 1.070 3.288 -0.579 - 6CAP C92 184 0.938 3.363 -0.586 - 6CAP C93 185 1.088 3.207 -0.712 - 6CAP O10 186 1.170 3.395 -0.569 - 6CAP C94 187 1.305 3.375 -0.546 - 6CAP O11 188 1.362 3.266 -0.548 - 6CAP H80 189 1.151 3.117 -0.468 - 6CAP H81 190 0.979 3.144 -0.445 - 6CAP H82 191 1.100 3.249 -0.364 - 6CAP H83 192 0.852 3.296 -0.591 - 6CAP H84 193 0.939 3.417 -0.682 - 6CAP H85 194 0.928 3.432 -0.502 - 6CAP H86 195 1.019 3.124 -0.730 - 6CAP H87 196 1.081 3.278 -0.794 - 6CAP H88 197 1.189 3.164 -0.710 - 4.32955 4.32955 4.32955 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176600.0 - 197 - 1TET C1 1 0.873 2.786 0.379 - 1TET O1 2 0.844 2.680 0.433 - 1TET C2 3 0.954 2.881 0.451 - 1TET C3 4 1.012 2.861 0.582 - 1TET C4 5 1.094 2.957 0.645 - 1TET C5 6 1.107 3.083 0.592 - 1TET C6 7 1.175 3.193 0.665 - 1TET C7 8 1.271 3.276 0.611 - 1TET C8 9 1.339 3.367 0.698 - 1TET C9 10 1.310 3.378 0.836 - 1TET O2 11 1.389 3.460 0.913 - 1TET C10 12 1.345 3.483 1.050 - 1TET C11 13 1.207 3.295 0.884 - 1TET C12 14 1.142 3.206 0.797 - 1TET C13 15 1.327 3.259 0.470 - 1TET C14 16 1.347 3.374 0.397 - 1TET C15 17 1.415 3.372 0.270 - 1TET C16 18 1.449 3.247 0.216 - 1TET C17 19 1.423 3.135 0.286 - 1TET C18 20 1.367 3.138 0.413 - 1TET C19 21 1.452 2.999 0.227 - 1TET N1 22 1.600 2.988 0.213 - 1TET C20 23 1.375 2.976 0.101 - 1TET C21 24 1.040 3.106 0.468 - 1TET C22 25 0.971 3.014 0.399 - 1TET H1 26 1.008 2.767 0.636 - 1TET H2 27 1.156 2.921 0.727 - 1TET H3 28 1.415 3.436 0.664 - 1TET H4 29 1.236 3.493 1.050 - 1TET H5 30 1.399 3.566 1.096 - 1TET H6 31 1.365 3.395 1.112 - 1TET H7 32 1.180 3.303 0.989 - 1TET H8 33 1.071 3.138 0.842 - 1TET H9 34 1.303 3.467 0.433 - 1TET H10 35 1.429 3.462 0.210 - 1TET H11 36 1.500 3.238 0.120 - 1TET H12 37 1.344 3.047 0.468 - 1TET H13 38 1.415 2.918 0.289 - 1TET H14 39 1.643 3.024 0.127 - 1TET H15 40 1.268 2.993 0.113 - 1TET H16 41 1.391 2.874 0.065 - 1TET H17 42 1.406 3.050 0.025 - 1TET H18 43 1.041 3.204 0.421 - 1TET H19 44 0.923 3.030 0.303 - 2TET C23 45 1.678 2.902 0.288 - 2TET O3 46 1.629 2.849 0.389 - 2TET C24 47 1.812 2.877 0.245 - 2TET C25 48 1.877 2.975 0.178 - 2TET C26 49 2.010 2.957 0.139 - 2TET C27 50 2.082 2.843 0.178 - 2TET C28 51 2.215 2.806 0.119 - 2TET C29 52 2.246 2.687 0.049 - 2TET C30 53 2.381 2.665 0.018 - 2TET C31 54 2.487 2.764 0.044 - 2TET O4 55 2.612 2.736 -0.000 - 2TET C32 56 2.708 2.837 0.011 - 2TET C33 57 2.447 2.887 0.109 - 2TET C34 58 2.316 2.901 0.145 - 2TET C35 59 2.139 2.592 0.015 - 2TET C36 60 2.149 2.458 0.040 - 2TET C37 61 2.048 2.370 0.005 - 2TET C38 62 1.934 2.415 -0.065 - 2TET C39 63 1.919 2.553 -0.100 - 2TET C40 64 2.030 2.637 -0.065 - 2TET C41 65 1.791 2.601 -0.171 - 2TET N2 66 1.821 2.722 -0.242 - 2TET C42 67 1.683 2.610 -0.062 - 2TET C43 68 2.009 2.743 0.248 - 2TET C44 69 1.880 2.765 0.284 - 2TET H20 70 1.830 3.071 0.163 - 2TET H21 71 2.062 3.034 0.083 - 2TET H22 72 2.421 2.574 -0.025 - 2TET H23 73 2.678 2.926 -0.046 - 2TET H24 74 2.807 2.801 -0.021 - 2TET H25 75 2.737 2.875 0.108 - 2TET H26 76 2.524 2.958 0.142 - 2TET H27 77 2.289 2.996 0.191 - 2TET H28 78 2.238 2.414 0.083 - 2TET H29 79 2.053 2.264 0.028 - 2TET H30 80 1.858 2.341 -0.090 - 2TET H31 81 2.022 2.742 -0.091 - 2TET H32 82 1.766 2.527 -0.245 - 2TET H33 83 1.867 2.792 -0.185 - 2TET H34 84 1.587 2.595 -0.112 - 2TET H35 85 1.687 2.704 -0.009 - 2TET H36 86 1.698 2.528 0.010 - 2TET H37 87 2.049 2.647 0.277 - 2TET H38 88 1.835 2.683 0.337 - 3TET C45 89 1.788 2.756 -0.370 - 3TET O5 90 1.732 2.682 -0.448 - 3TET C46 91 1.813 2.900 -0.412 - 3TET C47 92 1.723 2.960 -0.496 - 3TET C48 93 1.738 3.089 -0.542 - 3TET C49 94 1.852 3.164 -0.503 - 3TET C50 95 1.886 3.292 -0.570 - 3TET C51 96 1.926 3.412 -0.514 - 3TET C52 97 1.954 3.526 -0.594 - 3TET C53 98 1.925 3.534 -0.728 - 3TET O6 99 1.959 3.639 -0.807 - 3TET C54 100 2.016 3.758 -0.752 - 3TET C55 101 1.883 3.411 -0.782 - 3TET C56 102 1.869 3.294 -0.710 - 3TET C57 103 1.934 3.443 -0.371 - 3TET C58 104 2.047 3.494 -0.307 - 3TET C59 105 2.033 3.518 -0.165 - 3TET C60 106 1.922 3.475 -0.098 - 3TET C61 107 1.813 3.421 -0.159 - 3TET C62 108 1.820 3.408 -0.298 - 3TET C63 109 1.687 3.385 -0.083 - 3TET N3 110 1.612 3.284 -0.159 - 3TET C64 111 1.612 3.508 -0.059 - 3TET C65 112 1.949 3.102 -0.418 - 3TET C66 113 1.929 2.973 -0.375 - 3TET H39 114 1.643 2.898 -0.536 - 3TET H40 115 1.668 3.136 -0.609 - 3TET H41 116 1.997 3.611 -0.543 - 3TET H42 117 1.944 3.790 -0.676 - 3TET H43 118 2.027 3.839 -0.825 - 3TET H44 119 2.108 3.728 -0.701 - 3TET H45 120 1.876 3.422 -0.890 - 3TET H46 121 1.846 3.204 -0.768 - 3TET H47 122 2.131 3.527 -0.369 - 3TET H48 123 2.119 3.557 -0.112 - 3TET H49 124 1.912 3.495 0.008 - 3TET H50 125 1.733 3.370 -0.353 - 3TET H51 126 1.725 3.346 0.012 - 3TET H52 127 1.574 3.314 -0.249 - 3TET H53 128 1.523 3.482 -0.002 - 3TET H54 129 1.583 3.555 -0.154 - 3TET H55 130 1.665 3.582 0.000 - 3TET H56 131 2.040 3.155 -0.390 - 3TET H57 132 2.002 2.924 -0.313 - 4TET C67 133 1.600 3.148 -0.136 - 4TET O7 134 1.654 3.100 -0.041 - 4TET C68 135 1.524 3.054 -0.229 - 4TET C69 136 1.536 2.914 -0.231 - 4TET C70 137 1.464 2.828 -0.322 - 4TET C71 138 1.380 2.880 -0.413 - 4TET C72 139 1.305 2.800 -0.508 - 4TET C73 140 1.171 2.810 -0.550 - 4TET C74 141 1.123 2.731 -0.654 - 4TET C75 142 1.202 2.642 -0.721 - 4TET O8 143 1.147 2.559 -0.818 - 4TET C76 144 1.220 2.453 -0.876 - 4TET C77 145 1.336 2.631 -0.681 - 4TET C78 146 1.390 2.709 -0.582 - 4TET C79 147 1.081 2.908 -0.481 - 4TET C80 148 1.084 2.917 -0.340 - 4TET C81 149 1.008 3.017 -0.276 - 4TET C82 150 0.922 3.100 -0.346 - 4TET C83 151 0.920 3.092 -0.488 - 4TET C84 152 1.002 2.999 -0.552 - 4TET C85 153 0.822 3.175 -0.564 - 4TET N4 154 0.713 3.083 -0.600 - 4TET C86 155 0.882 3.228 -0.692 - 4TET C87 156 1.362 3.017 -0.416 - 4TET C88 157 1.425 3.099 -0.320 - 4TET H58 158 1.603 2.863 -0.161 - 4TET H59 159 1.479 2.721 -0.310 - 4TET H60 160 1.020 2.753 -0.682 - 4TET H61 161 1.204 2.361 -0.819 - 4TET H62 162 1.325 2.478 -0.894 - 4TET H63 163 1.169 2.437 -0.972 - 4TET H64 164 1.401 2.554 -0.721 - 4TET H65 165 1.494 2.705 -0.555 - 4TET H66 166 1.146 2.862 -0.270 - 4TET H67 167 1.004 3.041 -0.170 - 4TET H68 168 0.863 3.169 -0.285 - 4TET H69 169 0.994 2.983 -0.658 - 4TET H70 170 0.789 3.260 -0.503 - 4TET H71 171 0.745 2.999 -0.647 - 4TET H72 172 0.810 3.297 -0.737 - 4TET H73 173 0.897 3.146 -0.764 - 4TET H74 174 0.978 3.278 -0.672 - 4TET H75 175 1.296 3.067 -0.487 - 4TET H76 176 1.408 3.206 -0.327 - 5CAP C89 177 0.761 2.716 0.185 - 5CAP O9 178 0.835 2.820 0.253 - 5CAP H77 179 0.699 2.759 0.106 - 5CAP H78 180 0.690 2.669 0.253 - 5CAP H79 181 0.834 2.646 0.141 - 6CAP C90 182 0.302 2.893 -0.676 - 6CAP C91 183 0.357 3.001 -0.580 - 6CAP C92 184 0.325 2.960 -0.437 - 6CAP C93 185 0.295 3.131 -0.615 - 6CAP O10 186 0.496 2.999 -0.604 - 6CAP C94 187 0.585 3.093 -0.558 - 6CAP O11 188 0.560 3.183 -0.479 - 6CAP H80 189 0.195 2.874 -0.669 - 6CAP H81 190 0.358 2.801 -0.655 - 6CAP H82 191 0.319 2.916 -0.781 - 6CAP H83 192 0.219 2.940 -0.421 - 6CAP H84 193 0.352 3.043 -0.371 - 6CAP H85 194 0.381 2.868 -0.422 - 6CAP H86 195 0.330 3.167 -0.712 - 6CAP H87 196 0.187 3.118 -0.617 - 6CAP H88 197 0.325 3.208 -0.543 - 4.32986 4.32986 4.32986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 177600.0 - 197 - 1TET C1 1 0.600 3.074 0.671 - 1TET O1 2 0.561 3.097 0.556 - 1TET C2 3 0.720 2.978 0.696 - 1TET C3 4 0.767 2.902 0.588 - 1TET C4 5 0.870 2.812 0.615 - 1TET C5 6 0.927 2.794 0.739 - 1TET C6 7 1.032 2.681 0.759 - 1TET C7 8 1.150 2.656 0.683 - 1TET C8 9 1.235 2.544 0.717 - 1TET C9 10 1.205 2.457 0.822 - 1TET O2 11 1.305 2.367 0.856 - 1TET C10 12 1.276 2.262 0.950 - 1TET C11 13 1.091 2.485 0.896 - 1TET C12 14 1.010 2.599 0.870 - 1TET C13 15 1.198 2.749 0.576 - 1TET C14 16 1.207 2.889 0.607 - 1TET C15 17 1.242 2.976 0.508 - 1TET C16 18 1.292 2.929 0.384 - 1TET C17 19 1.291 2.794 0.351 - 1TET C18 20 1.242 2.703 0.446 - 1TET C19 21 1.329 2.743 0.217 - 1TET N1 22 1.470 2.771 0.190 - 1TET C20 23 1.238 2.800 0.102 - 1TET C21 24 0.878 2.877 0.847 - 1TET C22 25 0.778 2.969 0.819 - 1TET H1 26 0.719 2.901 0.490 - 1TET H2 27 0.901 2.754 0.529 - 1TET H3 28 1.332 2.533 0.669 - 1TET H4 29 1.338 2.176 0.923 - 1TET H5 30 1.170 2.235 0.944 - 1TET H6 31 1.300 2.291 1.053 - 1TET H7 32 1.079 2.433 0.990 - 1TET H8 33 0.936 2.624 0.944 - 1TET H9 34 1.175 2.935 0.700 - 1TET H10 35 1.230 3.082 0.525 - 1TET H11 36 1.320 2.999 0.304 - 1TET H12 37 1.238 2.598 0.415 - 1TET H13 38 1.327 2.634 0.215 - 1TET H14 39 1.487 2.822 0.103 - 1TET H15 40 1.262 2.765 0.002 - 1TET H16 41 1.246 2.909 0.100 - 1TET H17 42 1.132 2.777 0.117 - 1TET H18 43 0.928 2.871 0.942 - 1TET H19 44 0.745 3.032 0.901 - 2TET C23 45 1.579 2.693 0.229 - 2TET O3 46 1.557 2.607 0.313 - 2TET C24 47 1.718 2.731 0.190 - 2TET C25 48 1.752 2.866 0.164 - 2TET C26 49 1.889 2.898 0.145 - 2TET C27 50 1.987 2.802 0.136 - 2TET C28 51 2.132 2.824 0.101 - 2TET C29 52 2.201 2.759 -0.009 - 2TET C30 53 2.339 2.790 -0.035 - 2TET C31 54 2.406 2.885 0.036 - 2TET O4 55 2.534 2.928 0.004 - 2TET C32 56 2.617 2.833 -0.065 - 2TET C33 57 2.338 2.946 0.140 - 2TET C34 58 2.207 2.920 0.175 - 2TET C35 59 2.137 2.668 -0.108 - 2TET C36 60 2.214 2.562 -0.161 - 2TET C37 61 2.162 2.483 -0.263 - 2TET C38 62 2.036 2.515 -0.317 - 2TET C39 63 1.957 2.619 -0.258 - 2TET C40 64 2.013 2.694 -0.155 - 2TET C41 65 1.817 2.645 -0.313 - 2TET N2 66 1.777 2.781 -0.277 - 2TET C42 67 1.719 2.554 -0.243 - 2TET C43 68 1.946 2.667 0.160 - 2TET C44 69 1.816 2.630 0.191 - 2TET H20 70 1.672 2.938 0.158 - 2TET H21 71 1.915 3.002 0.131 - 2TET H22 72 2.378 2.745 -0.127 - 2TET H23 73 2.719 2.868 -0.052 - 2TET H24 74 2.592 2.827 -0.171 - 2TET H25 75 2.614 2.731 -0.026 - 2TET H26 76 2.395 3.020 0.196 - 2TET H27 77 2.156 2.968 0.257 - 2TET H28 78 2.314 2.536 -0.127 - 2TET H29 79 2.218 2.400 -0.304 - 2TET H30 80 1.994 2.458 -0.401 - 2TET H31 81 1.952 2.773 -0.111 - 2TET H32 82 1.810 2.626 -0.421 - 2TET H33 83 1.736 2.800 -0.186 - 2TET H34 84 1.620 2.598 -0.258 - 2TET H35 85 1.738 2.553 -0.135 - 2TET H36 86 1.726 2.454 -0.287 - 2TET H37 87 2.024 2.591 0.163 - 2TET H38 88 1.798 2.525 0.211 - 3TET C45 89 1.812 2.890 -0.361 - 3TET O5 90 1.841 2.872 -0.480 - 3TET C46 91 1.815 3.031 -0.306 - 3TET C47 92 1.794 3.148 -0.386 - 3TET C48 93 1.801 3.277 -0.332 - 3TET C49 94 1.820 3.301 -0.191 - 3TET C50 95 1.817 3.438 -0.134 - 3TET C51 96 1.768 3.473 -0.005 - 3TET C52 97 1.769 3.609 0.040 - 3TET C53 98 1.832 3.712 -0.039 - 3TET O6 99 1.844 3.847 0.001 - 3TET C54 100 1.771 3.880 0.120 - 3TET C55 101 1.886 3.678 -0.165 - 3TET C56 102 1.886 3.538 -0.202 - 3TET C57 103 1.700 3.379 0.078 - 3TET C58 104 1.745 3.359 0.209 - 3TET C59 105 1.692 3.261 0.292 - 3TET C60 106 1.584 3.182 0.244 - 3TET C61 107 1.532 3.213 0.115 - 3TET C62 108 1.595 3.307 0.029 - 3TET C63 109 1.424 3.124 0.067 - 3TET N3 110 1.437 3.112 -0.074 - 3TET C64 111 1.287 3.192 0.091 - 3TET C65 112 1.842 3.187 -0.113 - 3TET C66 113 1.836 3.054 -0.165 - 3TET H39 114 1.789 3.127 -0.493 - 3TET H40 115 1.794 3.356 -0.406 - 3TET H41 116 1.728 3.621 0.140 - 3TET H42 117 1.794 3.822 0.210 - 3TET H43 118 1.662 3.874 0.109 - 3TET H44 119 1.795 3.982 0.151 - 3TET H45 120 1.948 3.750 -0.218 - 3TET H46 121 1.937 3.522 -0.296 - 3TET H47 122 1.827 3.421 0.246 - 3TET H48 123 1.729 3.246 0.394 - 3TET H49 124 1.528 3.113 0.307 - 3TET H50 125 1.560 3.332 -0.071 - 3TET H51 126 1.429 3.029 0.121 - 3TET H52 127 1.386 3.175 -0.135 - 3TET H53 128 1.212 3.145 0.028 - 3TET H54 129 1.300 3.298 0.064 - 3TET H55 130 1.262 3.195 0.198 - 3TET H56 131 1.869 3.196 -0.007 - 3TET H57 132 1.846 2.973 -0.095 - 4TET C67 133 1.472 2.993 -0.136 - 4TET O7 134 1.505 2.895 -0.068 - 4TET C68 135 1.465 2.982 -0.283 - 4TET C69 136 1.462 2.855 -0.340 - 4TET C70 137 1.462 2.841 -0.481 - 4TET C71 138 1.466 2.955 -0.563 - 4TET C72 139 1.479 2.934 -0.704 - 4TET C73 140 1.379 2.989 -0.793 - 4TET C74 141 1.389 2.956 -0.931 - 4TET C75 142 1.493 2.875 -0.986 - 4TET O8 143 1.514 2.847 -1.119 - 4TET C76 144 1.399 2.843 -1.202 - 4TET C77 145 1.589 2.827 -0.894 - 4TET C78 146 1.584 2.854 -0.759 - 4TET C79 147 1.274 3.089 -0.755 - 4TET C80 148 1.184 3.061 -0.648 - 4TET C81 149 1.096 3.158 -0.600 - 4TET C82 150 1.102 3.289 -0.659 - 4TET C83 151 1.192 3.320 -0.764 - 4TET C84 152 1.271 3.214 -0.809 - 4TET C85 153 1.207 3.464 -0.820 - 4TET N4 154 1.161 3.472 -0.955 - 4TET C86 155 1.354 3.515 -0.829 - 4TET C87 156 1.463 3.081 -0.500 - 4TET C88 157 1.471 3.095 -0.365 - 4TET H58 158 1.460 2.761 -0.285 - 4TET H59 159 1.465 2.741 -0.524 - 4TET H60 160 1.325 3.006 -1.002 - 4TET H61 161 1.423 2.814 -1.305 - 4TET H62 162 1.348 2.939 -1.215 - 4TET H63 163 1.319 2.775 -1.169 - 4TET H64 164 1.668 2.761 -0.928 - 4TET H65 165 1.662 2.820 -0.691 - 4TET H66 166 1.184 2.962 -0.605 - 4TET H67 167 1.023 3.135 -0.523 - 4TET H68 168 1.032 3.360 -0.614 - 4TET H69 169 1.343 3.229 -0.890 - 4TET H70 170 1.150 3.531 -0.755 - 4TET H71 171 1.177 3.391 -1.015 - 4TET H72 172 1.352 3.618 -0.865 - 4TET H73 173 1.417 3.457 -0.897 - 4TET H74 174 1.406 3.516 -0.734 - 4TET H75 175 1.481 3.165 -0.567 - 4TET H76 176 1.487 3.191 -0.318 - 5CAP C89 177 0.432 3.223 0.771 - 5CAP O9 178 0.545 3.123 0.781 - 5CAP H77 179 0.416 3.265 0.671 - 5CAP H78 180 0.450 3.304 0.842 - 5CAP H79 181 0.337 3.174 0.795 - 6CAP C90 182 0.898 3.446 -1.317 - 6CAP C91 183 0.899 3.539 -1.192 - 6CAP C92 184 0.774 3.512 -1.115 - 6CAP C93 185 0.913 3.681 -1.236 - 6CAP O10 186 1.018 3.496 -1.124 - 6CAP C94 187 1.055 3.540 -0.998 - 6CAP O11 188 1.009 3.636 -0.935 - 6CAP H80 189 0.983 3.478 -1.379 - 6CAP H81 190 0.806 3.462 -1.374 - 6CAP H82 191 0.896 3.340 -1.293 - 6CAP H83 192 0.749 3.405 -1.116 - 6CAP H84 193 0.693 3.567 -1.162 - 6CAP H85 194 0.780 3.547 -1.012 - 6CAP H86 195 0.885 3.740 -1.147 - 6CAP H87 196 1.016 3.703 -1.266 - 6CAP H88 197 0.844 3.714 -1.314 - 4.32424 4.32424 4.32424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178000.0 - 197 - 1TET C1 1 1.042 3.453 0.750 - 1TET O1 2 1.014 3.497 0.637 - 1TET C2 3 1.059 3.308 0.773 - 1TET C3 4 0.990 3.218 0.686 - 1TET C4 5 1.000 3.081 0.709 - 1TET C5 6 1.081 3.027 0.805 - 1TET C6 7 1.115 2.886 0.803 - 1TET C7 8 1.173 2.821 0.695 - 1TET C8 9 1.187 2.680 0.700 - 1TET C9 10 1.154 2.610 0.812 - 1TET O2 11 1.169 2.476 0.824 - 1TET C10 12 1.257 2.411 0.734 - 1TET C11 13 1.099 2.676 0.922 - 1TET C12 14 1.080 2.814 0.919 - 1TET C13 15 1.227 2.892 0.577 - 1TET C14 16 1.307 3.010 0.586 - 1TET C15 17 1.363 3.067 0.473 - 1TET C16 18 1.348 3.005 0.351 - 1TET C17 19 1.277 2.886 0.336 - 1TET C18 20 1.214 2.834 0.449 - 1TET C19 21 1.261 2.809 0.209 - 1TET N1 22 1.391 2.777 0.152 - 1TET C20 23 1.184 2.888 0.106 - 1TET C21 24 1.145 3.113 0.892 - 1TET C22 25 1.136 3.248 0.878 - 1TET H1 26 0.928 3.248 0.602 - 1TET H2 27 0.954 3.017 0.634 - 1TET H3 28 1.234 2.630 0.616 - 1TET H4 29 1.210 2.418 0.635 - 1TET H5 30 1.273 2.306 0.759 - 1TET H6 31 1.355 2.458 0.738 - 1TET H7 32 1.072 2.610 1.003 - 1TET H8 33 1.040 2.863 1.006 - 1TET H9 34 1.320 3.059 0.681 - 1TET H10 35 1.427 3.154 0.479 - 1TET H11 36 1.405 3.044 0.267 - 1TET H12 37 1.165 2.737 0.443 - 1TET H13 38 1.200 2.722 0.231 - 1TET H14 39 1.452 2.856 0.131 - 1TET H15 40 1.174 2.830 0.014 - 1TET H16 41 1.228 2.986 0.084 - 1TET H17 42 1.085 2.909 0.150 - 1TET H18 43 1.206 3.072 0.972 - 1TET H19 44 1.198 3.308 0.942 - 2TET C23 45 1.429 2.653 0.109 - 2TET O3 46 1.348 2.563 0.101 - 2TET C24 47 1.570 2.628 0.067 - 2TET C25 48 1.678 2.723 0.070 - 2TET C26 49 1.808 2.688 0.039 - 2TET C27 50 1.839 2.553 0.004 - 2TET C28 51 1.977 2.518 -0.034 - 2TET C29 52 2.016 2.478 -0.162 - 2TET C30 53 2.154 2.445 -0.180 - 2TET C31 54 2.245 2.443 -0.076 - 2TET O4 55 2.381 2.418 -0.103 - 2TET C32 56 2.470 2.391 0.003 - 2TET C33 57 2.208 2.487 0.053 - 2TET C34 58 2.074 2.522 0.076 - 2TET C35 59 1.927 2.468 -0.278 - 2TET C36 60 1.953 2.373 -0.374 - 2TET C37 61 1.883 2.371 -0.494 - 2TET C38 62 1.789 2.473 -0.519 - 2TET C39 63 1.758 2.573 -0.423 - 2TET C40 64 1.832 2.571 -0.305 - 2TET C41 65 1.638 2.666 -0.449 - 2TET N2 66 1.647 2.788 -0.376 - 2TET C42 67 1.516 2.591 -0.403 - 2TET C43 68 1.735 2.462 -0.005 - 2TET C44 69 1.605 2.499 0.021 - 2TET H20 70 1.668 2.820 0.117 - 2TET H21 71 1.891 2.759 0.043 - 2TET H22 72 2.192 2.422 -0.279 - 2TET H23 73 2.572 2.380 -0.039 - 2TET H24 74 2.454 2.294 0.052 - 2TET H25 75 2.477 2.470 0.078 - 2TET H26 76 2.276 2.494 0.137 - 2TET H27 77 2.036 2.541 0.176 - 2TET H28 78 2.020 2.289 -0.365 - 2TET H29 79 1.902 2.297 -0.571 - 2TET H30 80 1.739 2.476 -0.616 - 2TET H31 81 1.813 2.652 -0.235 - 2TET H32 82 1.619 2.676 -0.556 - 2TET H33 83 1.647 2.780 -0.275 - 2TET H34 84 1.500 2.496 -0.455 - 2TET H35 85 1.424 2.649 -0.418 - 2TET H36 86 1.517 2.567 -0.296 - 2TET H37 87 1.762 2.361 -0.035 - 2TET H38 88 1.531 2.420 0.009 - 3TET C45 89 1.711 2.904 -0.428 - 3TET O5 90 1.727 2.905 -0.549 - 3TET C46 91 1.783 2.995 -0.333 - 3TET C47 92 1.845 3.104 -0.388 - 3TET C48 93 1.928 3.185 -0.310 - 3TET C49 94 1.949 3.166 -0.175 - 3TET C50 95 2.047 3.256 -0.112 - 3TET C51 96 2.036 3.309 0.020 - 3TET C52 97 2.125 3.406 0.060 - 3TET C53 98 2.241 3.442 -0.009 - 3TET O6 99 2.325 3.542 0.044 - 3TET C54 100 2.466 3.519 0.020 - 3TET C55 101 2.266 3.366 -0.125 - 3TET C56 102 2.168 3.281 -0.179 - 3TET C57 103 1.917 3.282 0.104 - 3TET C58 104 1.932 3.216 0.226 - 3TET C59 105 1.829 3.184 0.312 - 3TET C60 106 1.696 3.213 0.270 - 3TET C61 107 1.674 3.274 0.142 - 3TET C62 108 1.785 3.325 0.064 - 3TET C63 109 1.536 3.295 0.088 - 3TET N3 110 1.516 3.241 -0.037 - 3TET C64 111 1.497 3.444 0.087 - 3TET C65 112 1.879 3.054 -0.119 - 3TET C66 113 1.796 2.967 -0.194 - 3TET H39 114 1.834 3.124 -0.494 - 3TET H40 115 1.982 3.268 -0.357 - 3TET H41 116 2.115 3.448 0.160 - 3TET H42 117 2.511 3.433 0.071 - 3TET H43 118 2.523 3.604 0.060 - 3TET H44 119 2.491 3.519 -0.086 - 3TET H45 120 2.361 3.384 -0.175 - 3TET H46 121 2.197 3.226 -0.268 - 3TET H47 122 2.034 3.182 0.241 - 3TET H48 123 1.836 3.138 0.410 - 3TET H49 124 1.610 3.175 0.325 - 3TET H50 125 1.772 3.383 -0.027 - 3TET H51 126 1.462 3.242 0.150 - 3TET H52 127 1.525 3.301 -0.119 - 3TET H53 128 1.553 3.491 0.005 - 3TET H54 129 1.523 3.492 0.181 - 3TET H55 130 1.391 3.448 0.060 - 3TET H56 131 1.905 3.031 -0.016 - 3TET H57 132 1.760 2.875 -0.150 - 4TET C67 133 1.488 3.107 -0.066 - 4TET O7 134 1.486 3.022 0.027 - 4TET C68 135 1.442 3.071 -0.206 - 4TET C69 136 1.364 2.956 -0.234 - 4TET C70 137 1.324 2.937 -0.366 - 4TET C71 138 1.372 3.019 -0.467 - 4TET C72 139 1.341 2.984 -0.606 - 4TET C73 140 1.242 3.054 -0.683 - 4TET C74 141 1.232 3.025 -0.819 - 4TET C75 142 1.295 2.915 -0.880 - 4TET O8 143 1.273 2.878 -1.011 - 4TET C76 144 1.375 2.798 -1.079 - 4TET C77 145 1.384 2.841 -0.801 - 4TET C78 146 1.413 2.876 -0.667 - 4TET C79 147 1.161 3.169 -0.626 - 4TET C80 148 1.116 3.168 -0.490 - 4TET C81 149 1.030 3.267 -0.443 - 4TET C82 150 0.993 3.374 -0.522 - 4TET C83 151 1.038 3.385 -0.651 - 4TET C84 152 1.123 3.284 -0.703 - 4TET C85 153 0.998 3.509 -0.735 - 4TET N4 154 0.920 3.460 -0.851 - 4TET C86 155 1.117 3.592 -0.784 - 4TET C87 156 1.461 3.126 -0.442 - 4TET C88 157 1.491 3.148 -0.311 - 4TET H58 158 1.323 2.894 -0.156 - 4TET H59 159 1.266 2.852 -0.399 - 4TET H60 160 1.160 3.077 -0.882 - 4TET H61 161 1.363 2.701 -1.032 - 4TET H62 162 1.472 2.845 -1.061 - 4TET H63 163 1.354 2.778 -1.185 - 4TET H64 164 1.435 2.753 -0.839 - 4TET H65 165 1.492 2.824 -0.614 - 4TET H66 166 1.128 3.081 -0.425 - 4TET H67 167 0.996 3.257 -0.340 - 4TET H68 168 0.922 3.445 -0.480 - 4TET H69 169 1.163 3.288 -0.805 - 4TET H70 170 0.929 3.569 -0.674 - 4TET H71 171 0.919 3.359 -0.868 - 4TET H72 172 1.080 3.688 -0.822 - 4TET H73 173 1.166 3.547 -0.870 - 4TET H74 174 1.185 3.602 -0.699 - 4TET H75 175 1.495 3.189 -0.523 - 4TET H76 176 1.562 3.230 -0.296 - 5CAP C89 177 1.084 3.671 0.844 - 5CAP O9 178 1.079 3.527 0.852 - 5CAP H77 179 1.062 3.702 0.741 - 5CAP H78 180 1.182 3.714 0.868 - 5CAP H79 181 1.009 3.718 0.909 - 6CAP C90 182 0.662 3.437 -1.243 - 6CAP C91 183 0.695 3.536 -1.131 - 6CAP C92 184 0.561 3.576 -1.062 - 6CAP C93 185 0.762 3.658 -1.193 - 6CAP O10 186 0.786 3.470 -1.041 - 6CAP C94 187 0.836 3.531 -0.928 - 6CAP O11 188 0.800 3.634 -0.878 - 6CAP H80 189 0.589 3.364 -1.208 - 6CAP H81 190 0.751 3.381 -1.278 - 6CAP H82 191 0.619 3.480 -1.334 - 6CAP H83 192 0.511 3.489 -1.019 - 6CAP H84 193 0.495 3.632 -1.129 - 6CAP H85 194 0.582 3.649 -0.983 - 6CAP H86 195 0.766 3.744 -1.125 - 6CAP H87 196 0.863 3.624 -1.218 - 6CAP H88 197 0.714 3.685 -1.288 - 4.32186 4.32186 4.32186 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180800.0 - 197 - 1TET C1 1 1.000 2.593 -0.022 - 1TET O1 2 0.927 2.523 0.045 - 1TET C2 3 1.020 2.730 0.035 - 1TET C3 4 0.991 2.756 0.175 - 1TET C4 5 1.004 2.880 0.229 - 1TET C5 6 1.043 2.987 0.148 - 1TET C6 7 1.060 3.129 0.204 - 1TET C7 8 1.115 3.158 0.324 - 1TET C8 9 1.113 3.292 0.369 - 1TET C9 10 1.047 3.392 0.300 - 1TET O2 11 1.045 3.519 0.332 - 1TET C10 12 1.060 3.551 0.474 - 1TET C11 13 0.994 3.358 0.174 - 1TET C12 14 1.002 3.227 0.128 - 1TET C13 15 1.189 3.057 0.411 - 1TET C14 16 1.174 3.047 0.547 - 1TET C15 17 1.260 2.968 0.620 - 1TET C16 18 1.344 2.872 0.563 - 1TET C17 19 1.356 2.873 0.423 - 1TET C18 20 1.286 2.974 0.351 - 1TET C19 21 1.430 2.769 0.348 - 1TET N1 22 1.543 2.829 0.275 - 1TET C20 23 1.337 2.700 0.248 - 1TET C21 24 1.075 2.961 0.013 - 1TET C22 25 1.063 2.837 -0.044 - 1TET H1 26 0.958 2.679 0.245 - 1TET H2 27 0.978 2.891 0.334 - 1TET H3 28 1.168 3.311 0.460 - 1TET H4 29 1.047 3.658 0.492 - 1TET H5 30 1.160 3.526 0.512 - 1TET H6 31 0.985 3.496 0.530 - 1TET H7 32 0.941 3.429 0.112 - 1TET H8 33 0.939 3.199 0.044 - 1TET H9 34 1.096 3.107 0.594 - 1TET H10 35 1.242 2.966 0.727 - 1TET H11 36 1.406 2.814 0.631 - 1TET H12 37 1.300 2.984 0.244 - 1TET H13 38 1.469 2.695 0.418 - 1TET H14 39 1.527 2.860 0.179 - 1TET H15 40 1.388 2.611 0.209 - 1TET H16 41 1.310 2.766 0.166 - 1TET H17 42 1.250 2.664 0.303 - 1TET H18 43 1.110 3.040 -0.053 - 1TET H19 44 1.083 2.824 -0.151 - 2TET C23 45 1.666 2.830 0.334 - 2TET O3 46 1.670 2.814 0.458 - 2TET C24 47 1.786 2.847 0.247 - 2TET C25 48 1.785 2.865 0.110 - 2TET C26 49 1.902 2.877 0.036 - 2TET C27 50 2.028 2.879 0.099 - 2TET C28 51 2.154 2.904 0.024 - 2TET C29 52 2.195 2.821 -0.082 - 2TET C30 53 2.306 2.859 -0.158 - 2TET C31 54 2.390 2.963 -0.114 - 2TET O4 55 2.502 2.997 -0.186 - 2TET C32 56 2.575 2.887 -0.249 - 2TET C33 57 2.354 3.037 -0.001 - 2TET C34 58 2.232 3.014 0.058 - 2TET C35 59 2.120 2.697 -0.126 - 2TET C36 60 2.088 2.597 -0.038 - 2TET C37 61 2.014 2.490 -0.088 - 2TET C38 62 1.984 2.475 -0.225 - 2TET C39 63 2.022 2.578 -0.312 - 2TET C40 64 2.092 2.690 -0.262 - 2TET C41 65 1.986 2.577 -0.459 - 2TET N2 66 1.843 2.531 -0.479 - 2TET C42 67 2.081 2.487 -0.524 - 2TET C43 68 2.033 2.868 0.243 - 2TET C44 69 1.912 2.850 0.311 - 2TET H20 70 1.688 2.862 0.060 - 2TET H21 71 1.895 2.875 -0.073 - 2TET H22 72 2.329 2.810 -0.252 - 2TET H23 73 2.564 2.789 -0.201 - 2TET H24 74 2.680 2.910 -0.246 - 2TET H25 75 2.548 2.873 -0.354 - 2TET H26 76 2.415 3.122 0.026 - 2TET H27 77 2.206 3.081 0.140 - 2TET H28 78 2.103 2.613 0.068 - 2TET H29 79 1.988 2.420 -0.010 - 2TET H30 80 1.938 2.383 -0.258 - 2TET H31 81 2.121 2.776 -0.320 - 2TET H32 82 1.999 2.679 -0.498 - 2TET H33 83 1.786 2.514 -0.397 - 2TET H34 84 2.078 2.384 -0.484 - 2TET H35 85 2.185 2.510 -0.500 - 2TET H36 86 2.064 2.479 -0.631 - 2TET H37 87 2.126 2.864 0.299 - 2TET H38 88 1.908 2.834 0.418 - 3TET C45 89 1.767 2.567 -0.586 - 3TET O5 90 1.823 2.603 -0.684 - 3TET C46 91 1.620 2.556 -0.580 - 3TET C47 92 1.534 2.621 -0.667 - 3TET C48 93 1.394 2.604 -0.661 - 3TET C49 94 1.344 2.525 -0.562 - 3TET C50 95 1.199 2.501 -0.547 - 3TET C51 96 1.109 2.593 -0.495 - 3TET C52 97 0.971 2.555 -0.476 - 3TET C53 98 0.927 2.428 -0.501 - 3TET O6 99 0.793 2.409 -0.476 - 3TET C54 100 0.737 2.277 -0.492 - 3TET C55 101 1.014 2.339 -0.561 - 3TET C56 102 1.148 2.371 -0.586 - 3TET C57 103 1.148 2.731 -0.460 - 3TET C58 104 1.077 2.843 -0.515 - 3TET C59 105 1.120 2.974 -0.491 - 3TET C60 106 1.224 3.001 -0.406 - 3TET C61 107 1.297 2.895 -0.351 - 3TET C62 108 1.260 2.761 -0.382 - 3TET C63 109 1.412 2.915 -0.253 - 3TET N3 110 1.399 3.049 -0.182 - 3TET C64 111 1.548 2.922 -0.320 - 3TET C65 112 1.420 2.467 -0.461 - 3TET C66 113 1.559 2.478 -0.475 - 3TET H39 114 1.576 2.684 -0.744 - 3TET H40 115 1.327 2.656 -0.728 - 3TET H41 116 0.908 2.633 -0.433 - 3TET H42 117 0.790 2.214 -0.420 - 3TET H43 118 0.754 2.241 -0.594 - 3TET H44 119 0.630 2.272 -0.467 - 3TET H45 120 0.983 2.239 -0.589 - 3TET H46 121 1.214 2.299 -0.634 - 3TET H47 122 0.989 2.821 -0.575 - 3TET H48 123 1.064 3.055 -0.536 - 3TET H49 124 1.239 3.104 -0.377 - 3TET H50 125 1.319 2.677 -0.347 - 3TET H51 126 1.410 2.836 -0.178 - 3TET H52 127 1.381 3.131 -0.240 - 3TET H53 128 1.621 2.903 -0.240 - 3TET H54 129 1.560 3.017 -0.370 - 3TET H55 130 1.555 2.835 -0.385 - 3TET H56 131 1.370 2.399 -0.394 - 3TET H57 132 1.623 2.434 -0.399 - 4TET C67 133 1.426 3.066 -0.047 - 4TET O7 134 1.469 2.966 0.020 - 4TET C68 135 1.407 3.204 0.010 - 4TET C69 136 1.344 3.314 -0.056 - 4TET C70 137 1.329 3.443 -0.006 - 4TET C71 138 1.386 3.473 0.121 - 4TET C72 139 1.381 3.610 0.169 - 4TET C73 140 1.391 3.734 0.100 - 4TET C74 141 1.375 3.860 0.159 - 4TET C75 142 1.351 3.862 0.295 - 4TET O8 143 1.337 3.983 0.372 - 4TET C76 144 1.350 4.109 0.301 - 4TET C77 145 1.353 3.753 0.372 - 4TET C78 146 1.377 3.627 0.312 - 4TET C79 147 1.421 3.736 -0.043 - 4TET C80 148 1.356 3.832 -0.127 - 4TET C81 149 1.369 3.835 -0.268 - 4TET C82 150 1.452 3.737 -0.329 - 4TET C83 151 1.529 3.654 -0.248 - 4TET C84 152 1.508 3.651 -0.110 - 4TET C85 153 1.628 3.560 -0.314 - 4TET N4 154 1.562 3.430 -0.312 - 4TET C86 155 1.766 3.559 -0.250 - 4TET C87 156 1.452 3.369 0.192 - 4TET C88 157 1.464 3.237 0.140 - 4TET H58 158 1.302 3.295 -0.154 - 4TET H59 159 1.278 3.524 -0.057 - 4TET H60 160 1.391 3.950 0.099 - 4TET H61 161 1.309 4.100 0.200 - 4TET H62 162 1.453 4.144 0.290 - 4TET H63 163 1.283 4.182 0.348 - 4TET H64 164 1.336 3.757 0.479 - 4TET H65 165 1.366 3.540 0.375 - 4TET H66 166 1.290 3.908 -0.085 - 4TET H67 167 1.315 3.912 -0.323 - 4TET H68 168 1.454 3.742 -0.436 - 4TET H69 169 1.573 3.582 -0.057 - 4TET H70 170 1.648 3.591 -0.417 - 4TET H71 171 1.579 3.362 -0.238 - 4TET H72 172 1.802 3.660 -0.265 - 4TET H73 173 1.831 3.496 -0.313 - 4TET H74 174 1.771 3.533 -0.144 - 4TET H75 175 1.495 3.383 0.289 - 4TET H76 176 1.519 3.158 0.190 - 5CAP C89 177 1.047 2.411 -0.174 - 5CAP O9 178 1.069 2.553 -0.145 - 5CAP H77 179 0.940 2.391 -0.165 - 5CAP H78 180 1.104 2.348 -0.104 - 5CAP H79 181 1.081 2.390 -0.276 - 6CAP C90 182 1.286 3.346 -0.650 - 6CAP C91 183 1.423 3.401 -0.643 - 6CAP C92 184 1.435 3.506 -0.749 - 6CAP C93 185 1.521 3.287 -0.685 - 6CAP O10 186 1.465 3.462 -0.520 - 6CAP C94 187 1.476 3.388 -0.410 - 6CAP O11 188 1.422 3.280 -0.379 - 6CAP H80 189 1.214 3.420 -0.612 - 6CAP H81 190 1.271 3.257 -0.589 - 6CAP H82 191 1.257 3.324 -0.754 - 6CAP H83 192 1.537 3.545 -0.752 - 6CAP H84 193 1.372 3.592 -0.727 - 6CAP H85 194 1.406 3.465 -0.847 - 6CAP H86 195 1.626 3.316 -0.685 - 6CAP H87 196 1.507 3.202 -0.619 - 6CAP H88 197 1.496 3.258 -0.787 - 4.33357 4.33357 4.33357 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 181400.0 - 197 - 1TET C1 1 1.040 2.614 0.033 - 1TET O1 2 0.993 2.532 0.110 - 1TET C2 3 1.044 2.754 0.076 - 1TET C3 4 1.025 2.785 0.206 - 1TET C4 5 1.020 2.917 0.255 - 1TET C5 6 1.055 3.020 0.171 - 1TET C6 7 1.050 3.165 0.212 - 1TET C7 8 1.120 3.210 0.325 - 1TET C8 9 1.096 3.341 0.369 - 1TET C9 10 1.003 3.428 0.308 - 1TET O2 11 0.977 3.553 0.367 - 1TET C10 12 0.947 3.658 0.274 - 1TET C11 13 0.935 3.380 0.192 - 1TET C12 14 0.968 3.255 0.138 - 1TET C13 15 1.209 3.121 0.403 - 1TET C14 16 1.199 3.101 0.539 - 1TET C15 17 1.284 3.018 0.611 - 1TET C16 18 1.375 2.946 0.541 - 1TET C17 19 1.385 2.959 0.406 - 1TET C18 20 1.308 3.051 0.336 - 1TET C19 21 1.466 2.855 0.323 - 1TET N1 22 1.586 2.908 0.250 - 1TET C20 23 1.370 2.778 0.230 - 1TET C21 24 1.083 2.991 0.036 - 1TET C22 25 1.082 2.858 -0.013 - 1TET H1 26 0.990 2.701 0.263 - 1TET H2 27 0.987 2.942 0.356 - 1TET H3 28 1.138 3.380 0.461 - 1TET H4 29 0.845 3.647 0.235 - 1TET H5 30 1.019 3.645 0.193 - 1TET H6 31 0.953 3.757 0.319 - 1TET H7 32 0.854 3.438 0.150 - 1TET H8 33 0.918 3.213 0.052 - 1TET H9 34 1.129 3.166 0.590 - 1TET H10 35 1.279 3.012 0.719 - 1TET H11 36 1.444 2.876 0.587 - 1TET H12 37 1.321 3.078 0.231 - 1TET H13 38 1.504 2.781 0.394 - 1TET H14 39 1.570 2.945 0.156 - 1TET H15 40 1.283 2.742 0.287 - 1TET H16 41 1.424 2.695 0.183 - 1TET H17 42 1.326 2.841 0.151 - 1TET H18 43 1.110 3.078 -0.025 - 1TET H19 44 1.109 2.829 -0.114 - 2TET C23 45 1.716 2.922 0.298 - 2TET O3 46 1.748 2.899 0.417 - 2TET C24 47 1.832 2.948 0.203 - 2TET C25 48 1.819 2.910 0.070 - 2TET C26 49 1.929 2.905 -0.018 - 2TET C27 50 2.059 2.937 0.023 - 2TET C28 51 2.169 2.936 -0.063 - 2TET C29 52 2.199 2.839 -0.160 - 2TET C30 53 2.314 2.859 -0.247 - 2TET C31 54 2.400 2.972 -0.234 - 2TET O4 55 2.506 3.008 -0.315 - 2TET C32 56 2.558 2.922 -0.418 - 2TET C33 57 2.362 3.057 -0.134 - 2TET C34 58 2.259 3.040 -0.051 - 2TET C35 59 2.133 2.713 -0.168 - 2TET C36 60 2.106 2.634 -0.053 - 2TET C37 61 2.060 2.502 -0.068 - 2TET C38 62 2.035 2.457 -0.195 - 2TET C39 63 2.048 2.534 -0.311 - 2TET C40 64 2.100 2.666 -0.294 - 2TET C41 65 1.997 2.477 -0.448 - 2TET N2 66 1.850 2.469 -0.441 - 2TET C42 67 2.057 2.339 -0.472 - 2TET C43 68 2.074 2.963 0.161 - 2TET C44 69 1.963 2.973 0.249 - 2TET H20 70 1.723 2.883 0.027 - 2TET H21 71 1.912 2.879 -0.123 - 2TET H22 72 2.344 2.789 -0.324 - 2TET H23 73 2.561 2.819 -0.382 - 2TET H24 74 2.658 2.958 -0.440 - 2TET H25 75 2.494 2.924 -0.506 - 2TET H26 76 2.429 3.139 -0.109 - 2TET H27 77 2.246 3.121 0.020 - 2TET H28 78 2.130 2.670 0.047 - 2TET H29 79 2.050 2.433 0.015 - 2TET H30 80 1.994 2.357 -0.201 - 2TET H31 81 2.119 2.726 -0.383 - 2TET H32 82 2.036 2.545 -0.523 - 2TET H33 83 1.814 2.499 -0.351 - 2TET H34 84 2.032 2.303 -0.571 - 2TET H35 85 2.022 2.266 -0.398 - 2TET H36 86 2.167 2.344 -0.468 - 2TET H37 87 2.171 2.983 0.201 - 2TET H38 88 1.976 2.999 0.354 - 3TET C45 89 1.767 2.479 -0.552 - 3TET O5 90 1.817 2.474 -0.664 - 3TET C46 91 1.620 2.482 -0.536 - 3TET C47 92 1.531 2.556 -0.621 - 3TET C48 93 1.389 2.550 -0.607 - 3TET C49 94 1.329 2.473 -0.506 - 3TET C50 95 1.189 2.462 -0.484 - 3TET C51 96 1.100 2.571 -0.470 - 3TET C52 97 0.960 2.545 -0.477 - 3TET C53 98 0.906 2.413 -0.479 - 3TET O6 99 0.775 2.379 -0.491 - 3TET C54 100 0.679 2.485 -0.453 - 3TET C55 101 0.997 2.305 -0.486 - 3TET C56 102 1.137 2.330 -0.481 - 3TET C57 103 1.141 2.708 -0.458 - 3TET C58 104 1.109 2.806 -0.553 - 3TET C59 105 1.148 2.941 -0.543 - 3TET C60 106 1.225 2.977 -0.436 - 3TET C61 107 1.274 2.882 -0.346 - 3TET C62 108 1.234 2.746 -0.362 - 3TET C63 109 1.384 2.915 -0.247 - 3TET N3 110 1.365 3.044 -0.188 - 3TET C64 111 1.518 2.914 -0.326 - 3TET C65 112 1.415 2.398 -0.422 - 3TET C66 113 1.556 2.409 -0.434 - 3TET H39 114 1.571 2.614 -0.702 - 3TET H40 115 1.327 2.610 -0.671 - 3TET H41 116 0.899 2.635 -0.472 - 3TET H42 117 0.660 2.558 -0.532 - 3TET H43 118 0.701 2.539 -0.360 - 3TET H44 119 0.586 2.429 -0.443 - 3TET H45 120 0.963 2.205 -0.463 - 3TET H46 121 1.210 2.249 -0.475 - 3TET H47 122 1.047 2.787 -0.641 - 3TET H48 123 1.120 3.014 -0.619 - 3TET H49 124 1.251 3.081 -0.417 - 3TET H50 125 1.266 2.671 -0.289 - 3TET H51 126 1.376 2.841 -0.168 - 3TET H52 127 1.333 3.113 -0.255 - 3TET H53 128 1.605 2.932 -0.260 - 3TET H54 129 1.506 2.995 -0.397 - 3TET H55 130 1.534 2.818 -0.375 - 3TET H56 131 1.367 2.343 -0.342 - 3TET H57 132 1.616 2.347 -0.368 - 4TET C67 133 1.427 3.085 -0.077 - 4TET O7 134 1.498 2.999 -0.018 - 4TET C68 135 1.401 3.209 -0.005 - 4TET C69 136 1.297 3.295 -0.051 - 4TET C70 137 1.279 3.421 0.015 - 4TET C71 138 1.360 3.459 0.122 - 4TET C72 139 1.334 3.590 0.185 - 4TET C73 140 1.329 3.711 0.112 - 4TET C74 141 1.300 3.829 0.186 - 4TET C75 142 1.265 3.828 0.322 - 4TET O8 143 1.243 3.948 0.376 - 4TET C76 144 1.149 3.960 0.486 - 4TET C77 145 1.276 3.713 0.388 - 4TET C78 146 1.312 3.596 0.319 - 4TET C79 147 1.360 3.722 -0.038 - 4TET C80 148 1.291 3.817 -0.118 - 4TET C81 149 1.318 3.827 -0.255 - 4TET C82 150 1.417 3.754 -0.313 - 4TET C83 151 1.492 3.666 -0.233 - 4TET C84 152 1.459 3.650 -0.095 - 4TET C85 153 1.595 3.579 -0.302 - 4TET N4 154 1.533 3.448 -0.290 - 4TET C86 155 1.728 3.571 -0.224 - 4TET C87 156 1.463 3.369 0.170 - 4TET C88 157 1.482 3.244 0.108 - 4TET H58 158 1.233 3.263 -0.132 - 4TET H59 159 1.205 3.488 -0.029 - 4TET H60 160 1.306 3.926 0.137 - 4TET H61 161 1.183 3.911 0.577 - 4TET H62 162 1.050 3.924 0.456 - 4TET H63 163 1.134 4.066 0.507 - 4TET H64 164 1.247 3.706 0.493 - 4TET H65 165 1.323 3.508 0.382 - 4TET H66 166 1.218 3.877 -0.066 - 4TET H67 167 1.262 3.897 -0.316 - 4TET H68 168 1.422 3.752 -0.422 - 4TET H69 169 1.516 3.573 -0.045 - 4TET H70 170 1.612 3.614 -0.403 - 4TET H71 171 1.501 3.412 -0.200 - 4TET H72 172 1.716 3.523 -0.128 - 4TET H73 173 1.770 3.670 -0.202 - 4TET H74 174 1.799 3.508 -0.279 - 4TET H75 175 1.521 3.403 0.255 - 4TET H76 176 1.563 3.179 0.137 - 5CAP C89 177 1.059 2.446 -0.128 - 5CAP O9 178 1.085 2.578 -0.088 - 5CAP H77 179 1.110 2.424 -0.221 - 5CAP H78 180 0.950 2.432 -0.138 - 5CAP H79 181 1.100 2.370 -0.061 - 6CAP C90 182 1.433 3.244 -0.656 - 6CAP C91 183 1.574 3.296 -0.615 - 6CAP C92 184 1.633 3.376 -0.730 - 6CAP C93 185 1.676 3.188 -0.582 - 6CAP O10 186 1.561 3.391 -0.508 - 6CAP C94 187 1.514 3.361 -0.391 - 6CAP O11 188 1.444 3.264 -0.362 - 6CAP H80 189 1.399 3.165 -0.588 - 6CAP H81 190 1.447 3.192 -0.752 - 6CAP H82 191 1.360 3.323 -0.670 - 6CAP H83 192 1.733 3.412 -0.709 - 6CAP H84 193 1.568 3.462 -0.753 - 6CAP H85 194 1.636 3.313 -0.820 - 6CAP H86 195 1.651 3.098 -0.639 - 6CAP H87 196 1.777 3.219 -0.614 - 6CAP H88 197 1.679 3.153 -0.479 - 4.32709 4.32709 4.32709 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182200.0 - 197 - 1TET C1 1 1.038 2.630 -0.009 - 1TET O1 2 0.998 2.535 0.062 - 1TET C2 3 1.051 2.765 0.050 - 1TET C3 4 1.010 2.787 0.179 - 1TET C4 5 1.006 2.916 0.232 - 1TET C5 6 1.060 3.026 0.164 - 1TET C6 7 1.073 3.157 0.222 - 1TET C7 8 1.136 3.187 0.345 - 1TET C8 9 1.122 3.320 0.389 - 1TET C9 10 1.059 3.419 0.318 - 1TET O2 11 1.065 3.548 0.371 - 1TET C10 12 1.042 3.658 0.288 - 1TET C11 13 1.010 3.390 0.189 - 1TET C12 14 1.017 3.260 0.145 - 1TET C13 15 1.211 3.087 0.421 - 1TET C14 16 1.206 3.082 0.561 - 1TET C15 17 1.277 2.987 0.628 - 1TET C16 18 1.355 2.893 0.557 - 1TET C17 19 1.362 2.888 0.422 - 1TET C18 20 1.291 2.988 0.355 - 1TET C19 21 1.439 2.773 0.357 - 1TET N1 22 1.551 2.835 0.281 - 1TET C20 23 1.343 2.693 0.266 - 1TET C21 24 1.104 3.005 0.035 - 1TET C22 25 1.094 2.878 -0.027 - 1TET H1 26 0.982 2.701 0.239 - 1TET H2 27 0.963 2.933 0.331 - 1TET H3 28 1.170 3.350 0.481 - 1TET H4 29 1.117 3.654 0.210 - 1TET H5 30 1.055 3.755 0.337 - 1TET H6 31 0.941 3.660 0.246 - 1TET H7 32 0.958 3.466 0.131 - 1TET H8 33 0.969 3.244 0.048 - 1TET H9 34 1.140 3.145 0.619 - 1TET H10 35 1.274 2.978 0.737 - 1TET H11 36 1.406 2.819 0.618 - 1TET H12 37 1.304 2.981 0.248 - 1TET H13 38 1.486 2.714 0.436 - 1TET H14 39 1.541 2.833 0.179 - 1TET H15 40 1.391 2.618 0.205 - 1TET H16 41 1.297 2.761 0.193 - 1TET H17 42 1.260 2.657 0.328 - 1TET H18 43 1.140 3.085 -0.029 - 1TET H19 44 1.123 2.868 -0.131 - 2TET C23 45 1.681 2.844 0.338 - 2TET O3 46 1.698 2.832 0.458 - 2TET C24 47 1.801 2.854 0.244 - 2TET C25 48 1.785 2.867 0.101 - 2TET C26 49 1.898 2.878 0.019 - 2TET C27 50 2.023 2.885 0.079 - 2TET C28 51 2.145 2.908 0.001 - 2TET C29 52 2.186 2.833 -0.111 - 2TET C30 53 2.301 2.868 -0.190 - 2TET C31 54 2.383 2.975 -0.152 - 2TET O4 55 2.506 2.988 -0.219 - 2TET C32 56 2.605 3.065 -0.158 - 2TET C33 57 2.343 3.049 -0.037 - 2TET C34 58 2.225 3.020 0.028 - 2TET C35 59 2.118 2.712 -0.161 - 2TET C36 60 2.090 2.609 -0.078 - 2TET C37 61 2.031 2.492 -0.120 - 2TET C38 62 1.992 2.481 -0.259 - 2TET C39 63 2.021 2.585 -0.350 - 2TET C40 64 2.083 2.701 -0.293 - 2TET C41 65 1.978 2.585 -0.490 - 2TET N2 66 1.837 2.551 -0.503 - 2TET C42 67 2.059 2.479 -0.563 - 2TET C43 68 2.041 2.873 0.210 - 2TET C44 69 1.934 2.849 0.297 - 2TET H20 70 1.689 2.864 0.051 - 2TET H21 71 1.892 2.899 -0.088 - 2TET H22 72 2.339 2.804 -0.268 - 2TET H23 73 2.580 3.170 -0.177 - 2TET H24 74 2.706 3.042 -0.192 - 2TET H25 75 2.607 3.057 -0.049 - 2TET H26 76 2.403 3.127 0.010 - 2TET H27 77 2.198 3.080 0.115 - 2TET H28 78 2.116 2.620 0.026 - 2TET H29 79 2.003 2.418 -0.046 - 2TET H30 80 1.932 2.399 -0.295 - 2TET H31 81 2.106 2.789 -0.352 - 2TET H32 82 2.008 2.678 -0.536 - 2TET H33 83 1.798 2.511 -0.418 - 2TET H34 84 2.166 2.500 -0.559 - 2TET H35 85 2.021 2.477 -0.665 - 2TET H36 86 2.037 2.381 -0.520 - 2TET H37 87 2.139 2.864 0.257 - 2TET H38 88 1.956 2.839 0.403 - 3TET C45 89 1.756 2.605 -0.606 - 3TET O5 90 1.800 2.694 -0.675 - 3TET C46 91 1.609 2.572 -0.603 - 3TET C47 92 1.519 2.657 -0.673 - 3TET C48 93 1.378 2.644 -0.661 - 3TET C49 94 1.332 2.536 -0.584 - 3TET C50 95 1.181 2.514 -0.585 - 3TET C51 96 1.083 2.605 -0.537 - 3TET C52 97 0.949 2.569 -0.547 - 3TET C53 98 0.907 2.444 -0.594 - 3TET O6 99 0.774 2.411 -0.604 - 3TET C54 100 0.716 2.371 -0.477 - 3TET C55 101 1.010 2.358 -0.649 - 3TET C56 102 1.141 2.395 -0.643 - 3TET C57 103 1.123 2.739 -0.482 - 3TET C58 104 1.062 2.862 -0.517 - 3TET C59 105 1.107 2.987 -0.472 - 3TET C60 106 1.218 2.994 -0.378 - 3TET C61 107 1.279 2.879 -0.339 - 3TET C62 108 1.235 2.754 -0.398 - 3TET C63 109 1.401 2.877 -0.244 - 3TET N3 110 1.435 3.008 -0.180 - 3TET C64 111 1.525 2.839 -0.327 - 3TET C65 112 1.417 2.444 -0.526 - 3TET C66 113 1.550 2.465 -0.529 - 3TET H39 114 1.543 2.747 -0.729 - 3TET H40 115 1.316 2.721 -0.706 - 3TET H41 116 0.874 2.643 -0.520 - 3TET H42 117 0.691 2.460 -0.419 - 3TET H43 118 0.791 2.319 -0.417 - 3TET H44 119 0.628 2.308 -0.497 - 3TET H45 120 0.991 2.265 -0.700 - 3TET H46 121 1.205 2.316 -0.680 - 3TET H47 122 0.977 2.870 -0.583 - 3TET H48 123 1.040 3.068 -0.497 - 3TET H49 124 1.257 3.086 -0.335 - 3TET H50 125 1.287 2.662 -0.375 - 3TET H51 126 1.375 2.799 -0.172 - 3TET H52 127 1.442 3.090 -0.239 - 3TET H53 128 1.517 2.745 -0.380 - 3TET H54 129 1.614 2.843 -0.262 - 3TET H55 130 1.544 2.913 -0.406 - 3TET H56 131 1.380 2.362 -0.466 - 3TET H57 132 1.614 2.398 -0.473 - 4TET C67 133 1.450 3.027 -0.042 - 4TET O7 134 1.450 2.933 0.036 - 4TET C68 135 1.441 3.165 0.011 - 4TET C69 136 1.356 3.267 -0.044 - 4TET C70 137 1.344 3.392 0.017 - 4TET C71 138 1.422 3.431 0.126 - 4TET C72 139 1.404 3.566 0.184 - 4TET C73 140 1.407 3.690 0.106 - 4TET C74 141 1.399 3.809 0.178 - 4TET C75 142 1.380 3.810 0.312 - 4TET O8 143 1.363 3.933 0.366 - 4TET C76 144 1.386 3.947 0.507 - 4TET C77 145 1.364 3.693 0.383 - 4TET C78 146 1.385 3.574 0.321 - 4TET C79 147 1.420 3.694 -0.041 - 4TET C80 148 1.348 3.790 -0.117 - 4TET C81 149 1.356 3.789 -0.258 - 4TET C82 150 1.457 3.712 -0.322 - 4TET C83 151 1.530 3.620 -0.249 - 4TET C84 152 1.516 3.610 -0.111 - 4TET C85 153 1.633 3.535 -0.326 - 4TET N4 154 1.603 3.393 -0.314 - 4TET C86 155 1.777 3.553 -0.274 - 4TET C87 156 1.510 3.330 0.180 - 4TET C88 157 1.521 3.201 0.126 - 4TET H58 158 1.289 3.239 -0.123 - 4TET H59 159 1.279 3.467 -0.027 - 4TET H60 160 1.407 3.904 0.126 - 4TET H61 161 1.490 3.921 0.531 - 4TET H62 162 1.312 3.892 0.566 - 4TET H63 163 1.366 4.053 0.524 - 4TET H64 164 1.347 3.697 0.490 - 4TET H65 165 1.378 3.483 0.379 - 4TET H66 166 1.286 3.864 -0.068 - 4TET H67 167 1.291 3.852 -0.318 - 4TET H68 168 1.469 3.703 -0.429 - 4TET H69 169 1.582 3.545 -0.055 - 4TET H70 170 1.639 3.568 -0.430 - 4TET H71 171 1.600 3.358 -0.219 - 4TET H72 172 1.850 3.513 -0.343 - 4TET H73 173 1.788 3.495 -0.182 - 4TET H74 174 1.804 3.658 -0.257 - 4TET H75 175 1.567 3.347 0.270 - 4TET H76 176 1.577 3.129 0.186 - 5CAP C89 177 1.082 2.480 -0.186 - 5CAP O9 178 1.083 2.616 -0.131 - 5CAP H77 179 1.155 2.472 -0.267 - 5CAP H78 180 0.991 2.456 -0.242 - 5CAP H79 181 1.095 2.395 -0.118 - 6CAP C90 182 1.226 3.332 -0.535 - 6CAP C91 183 1.366 3.336 -0.593 - 6CAP C92 184 1.351 3.419 -0.723 - 6CAP C93 185 1.407 3.188 -0.641 - 6CAP O10 186 1.465 3.405 -0.508 - 6CAP C94 187 1.500 3.340 -0.388 - 6CAP O11 188 1.457 3.236 -0.348 - 6CAP H80 189 1.220 3.277 -0.440 - 6CAP H81 190 1.156 3.286 -0.603 - 6CAP H82 191 1.201 3.438 -0.517 - 6CAP H83 192 1.440 3.434 -0.784 - 6CAP H84 193 1.328 3.524 -0.704 - 6CAP H85 194 1.272 3.373 -0.784 - 6CAP H86 195 1.387 3.112 -0.565 - 6CAP H87 196 1.346 3.180 -0.732 - 6CAP H88 197 1.511 3.179 -0.676 - 4.32750 4.32750 4.32750 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182600.0 - 197 - 1TET C1 1 0.978 2.570 0.027 - 1TET O1 2 0.921 2.501 0.114 - 1TET C2 3 1.005 2.709 0.069 - 1TET C3 4 0.960 2.766 0.194 - 1TET C4 5 0.975 2.899 0.220 - 1TET C5 6 1.036 2.980 0.134 - 1TET C6 7 1.053 3.122 0.152 - 1TET C7 8 1.119 3.175 0.265 - 1TET C8 9 1.123 3.316 0.276 - 1TET C9 10 1.068 3.406 0.190 - 1TET O2 11 1.083 3.536 0.225 - 1TET C10 12 1.041 3.641 0.130 - 1TET C11 13 1.002 3.354 0.082 - 1TET C12 14 1.002 3.216 0.064 - 1TET C13 15 1.202 3.092 0.360 - 1TET C14 16 1.185 3.113 0.498 - 1TET C15 17 1.246 3.024 0.591 - 1TET C16 18 1.339 2.924 0.548 - 1TET C17 19 1.354 2.902 0.406 - 1TET C18 20 1.291 2.994 0.315 - 1TET C19 21 1.447 2.785 0.359 - 1TET N1 22 1.563 2.829 0.281 - 1TET C20 23 1.366 2.696 0.266 - 1TET C21 24 1.084 2.928 0.011 - 1TET C22 25 1.073 2.793 -0.022 - 1TET H1 26 0.910 2.711 0.272 - 1TET H2 27 0.938 2.939 0.314 - 1TET H3 28 1.189 3.352 0.355 - 1TET H4 29 1.093 3.622 0.034 - 1TET H5 30 1.079 3.737 0.168 - 1TET H6 31 0.933 3.640 0.117 - 1TET H7 32 0.947 3.415 0.009 - 1TET H8 33 0.961 3.172 -0.027 - 1TET H9 34 1.113 3.181 0.542 - 1TET H10 35 1.221 3.028 0.696 - 1TET H11 36 1.392 2.862 0.619 - 1TET H12 37 1.300 2.966 0.212 - 1TET H13 38 1.478 2.722 0.443 - 1TET H14 39 1.553 2.852 0.182 - 1TET H15 40 1.422 2.606 0.236 - 1TET H16 41 1.343 2.756 0.178 - 1TET H17 42 1.275 2.663 0.316 - 1TET H18 43 1.133 2.993 -0.062 - 1TET H19 44 1.107 2.763 -0.121 - 2TET C23 45 1.694 2.830 0.328 - 2TET O3 46 1.708 2.804 0.450 - 2TET C24 47 1.812 2.867 0.245 - 2TET C25 48 1.801 2.864 0.105 - 2TET C26 49 1.911 2.902 0.030 - 2TET C27 50 2.031 2.930 0.089 - 2TET C28 51 2.144 2.963 0.001 - 2TET C29 52 2.185 2.880 -0.111 - 2TET C30 53 2.298 2.918 -0.187 - 2TET C31 54 2.365 3.044 -0.166 - 2TET O4 55 2.476 3.092 -0.246 - 2TET C32 56 2.528 3.005 -0.348 - 2TET C33 57 2.322 3.122 -0.059 - 2TET C34 58 2.221 3.076 0.028 - 2TET C35 59 2.119 2.746 -0.146 - 2TET C36 60 2.101 2.648 -0.048 - 2TET C37 61 2.048 2.523 -0.080 - 2TET C38 62 2.012 2.491 -0.209 - 2TET C39 63 2.024 2.590 -0.312 - 2TET C40 64 2.075 2.718 -0.280 - 2TET C41 65 1.972 2.568 -0.456 - 2TET N2 66 1.831 2.543 -0.448 - 2TET C42 67 2.037 2.453 -0.530 - 2TET C43 68 2.044 2.925 0.225 - 2TET C44 69 1.931 2.906 0.304 - 2TET H20 70 1.710 2.832 0.053 - 2TET H21 71 1.907 2.910 -0.079 - 2TET H22 72 2.329 2.854 -0.270 - 2TET H23 73 2.615 3.049 -0.400 - 2TET H24 74 2.459 2.965 -0.422 - 2TET H25 75 2.565 2.915 -0.298 - 2TET H26 76 2.368 3.219 -0.040 - 2TET H27 77 2.198 3.145 0.108 - 2TET H28 78 2.135 2.668 0.053 - 2TET H29 79 2.031 2.459 0.005 - 2TET H30 80 1.977 2.390 -0.230 - 2TET H31 81 2.069 2.794 -0.357 - 2TET H32 82 1.986 2.664 -0.505 - 2TET H33 83 1.791 2.498 -0.365 - 2TET H34 84 2.004 2.447 -0.634 - 2TET H35 85 2.020 2.359 -0.475 - 2TET H36 86 2.143 2.483 -0.524 - 2TET H37 87 2.140 2.947 0.268 - 2TET H38 88 1.934 2.914 0.412 - 3TET C45 89 1.740 2.584 -0.546 - 3TET O5 90 1.791 2.654 -0.632 - 3TET C46 91 1.593 2.552 -0.535 - 3TET C47 92 1.501 2.612 -0.619 - 3TET C48 93 1.359 2.589 -0.613 - 3TET C49 94 1.316 2.499 -0.520 - 3TET C50 95 1.175 2.476 -0.493 - 3TET C51 96 1.083 2.577 -0.447 - 3TET C52 97 0.955 2.538 -0.434 - 3TET C53 98 0.908 2.403 -0.440 - 3TET O6 99 0.781 2.357 -0.415 - 3TET C54 100 0.698 2.440 -0.332 - 3TET C55 101 1.003 2.309 -0.470 - 3TET C56 102 1.136 2.343 -0.487 - 3TET C57 103 1.122 2.715 -0.418 - 3TET C58 104 1.049 2.817 -0.476 - 3TET C59 105 1.082 2.948 -0.463 - 3TET C60 106 1.194 2.984 -0.385 - 3TET C61 107 1.271 2.879 -0.327 - 3TET C62 108 1.234 2.745 -0.344 - 3TET C63 109 1.399 2.901 -0.246 - 3TET N3 110 1.392 3.028 -0.170 - 3TET C64 111 1.514 2.902 -0.339 - 3TET C65 112 1.409 2.432 -0.439 - 3TET C66 113 1.549 2.454 -0.445 - 3TET H39 114 1.536 2.676 -0.700 - 3TET H40 115 1.292 2.643 -0.680 - 3TET H41 116 0.883 2.615 -0.407 - 3TET H42 117 0.616 2.381 -0.292 - 3TET H43 118 0.661 2.518 -0.399 - 3TET H44 119 0.758 2.488 -0.253 - 3TET H45 120 0.972 2.206 -0.466 - 3TET H46 121 1.207 2.271 -0.525 - 3TET H47 122 0.962 2.789 -0.535 - 3TET H48 123 1.016 3.027 -0.499 - 3TET H49 124 1.221 3.088 -0.378 - 3TET H50 125 1.294 2.665 -0.303 - 3TET H51 126 1.413 2.818 -0.177 - 3TET H52 127 1.369 3.112 -0.223 - 3TET H53 128 1.531 2.811 -0.397 - 3TET H54 129 1.611 2.922 -0.293 - 3TET H55 130 1.509 2.990 -0.404 - 3TET H56 131 1.374 2.363 -0.363 - 3TET H57 132 1.612 2.406 -0.371 - 4TET C67 133 1.453 3.048 -0.049 - 4TET O7 134 1.511 2.955 0.004 - 4TET C68 135 1.458 3.179 0.011 - 4TET C69 136 1.360 3.272 -0.027 - 4TET C70 137 1.358 3.398 0.033 - 4TET C71 138 1.449 3.439 0.131 - 4TET C72 139 1.438 3.570 0.199 - 4TET C73 140 1.430 3.694 0.137 - 4TET C74 141 1.431 3.815 0.209 - 4TET C75 142 1.440 3.810 0.348 - 4TET O8 143 1.431 3.911 0.434 - 4TET C76 144 1.435 4.051 0.385 - 4TET C77 145 1.449 3.688 0.411 - 4TET C78 146 1.444 3.569 0.341 - 4TET C79 147 1.431 3.710 -0.007 - 4TET C80 148 1.333 3.790 -0.061 - 4TET C81 149 1.325 3.815 -0.199 - 4TET C82 150 1.409 3.749 -0.296 - 4TET C83 151 1.501 3.658 -0.245 - 4TET C84 152 1.512 3.645 -0.104 - 4TET C85 153 1.574 3.569 -0.346 - 4TET N4 154 1.542 3.434 -0.314 - 4TET C86 155 1.729 3.589 -0.339 - 4TET C87 156 1.556 3.348 0.167 - 4TET C88 157 1.557 3.217 0.103 - 4TET H58 158 1.283 3.247 -0.098 - 4TET H59 159 1.284 3.471 0.001 - 4TET H60 160 1.414 3.908 0.155 - 4TET H61 161 1.446 4.113 0.474 - 4TET H62 162 1.335 4.068 0.342 - 4TET H63 163 1.511 4.068 0.308 - 4TET H64 164 1.458 3.687 0.520 - 4TET H65 165 1.455 3.476 0.395 - 4TET H66 166 1.264 3.849 -0.002 - 4TET H67 167 1.248 3.880 -0.241 - 4TET H68 168 1.395 3.766 -0.402 - 4TET H69 169 1.588 3.577 -0.066 - 4TET H70 170 1.548 3.596 -0.449 - 4TET H71 171 1.504 3.416 -0.221 - 4TET H72 172 1.762 3.562 -0.238 - 4TET H73 173 1.752 3.693 -0.362 - 4TET H74 174 1.777 3.517 -0.405 - 4TET H75 175 1.633 3.363 0.242 - 4TET H76 176 1.643 3.154 0.127 - 5CAP C89 177 1.014 2.379 -0.114 - 5CAP O9 178 1.025 2.524 -0.091 - 5CAP H77 179 1.081 2.354 -0.197 - 5CAP H78 180 0.912 2.347 -0.134 - 5CAP H79 181 1.050 2.326 -0.026 - 6CAP C90 182 1.309 3.364 -0.659 - 6CAP C91 183 1.454 3.309 -0.644 - 6CAP C92 184 1.538 3.344 -0.764 - 6CAP C93 185 1.470 3.157 -0.627 - 6CAP O10 186 1.518 3.378 -0.536 - 6CAP C94 187 1.494 3.347 -0.409 - 6CAP O11 188 1.408 3.266 -0.363 - 6CAP H80 189 1.296 3.473 -0.656 - 6CAP H81 190 1.245 3.338 -0.574 - 6CAP H82 191 1.256 3.331 -0.749 - 6CAP H83 192 1.645 3.333 -0.747 - 6CAP H84 193 1.509 3.446 -0.788 - 6CAP H85 194 1.515 3.292 -0.858 - 6CAP H86 195 1.575 3.134 -0.606 - 6CAP H87 196 1.402 3.120 -0.549 - 6CAP H88 197 1.437 3.109 -0.719 - 4.32706 4.32706 4.32706 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184800.0 - 197 - 1TET C1 1 1.000 2.639 -0.003 - 1TET O1 2 0.931 2.557 0.060 - 1TET C2 3 0.999 2.779 0.045 - 1TET C3 4 0.946 2.815 0.172 - 1TET C4 5 0.956 2.947 0.224 - 1TET C5 6 1.023 3.049 0.147 - 1TET C6 7 1.048 3.182 0.200 - 1TET C7 8 1.133 3.208 0.310 - 1TET C8 9 1.144 3.342 0.356 - 1TET C9 10 1.083 3.448 0.289 - 1TET O2 11 1.110 3.574 0.338 - 1TET C10 12 1.095 3.681 0.247 - 1TET C11 13 1.004 3.420 0.179 - 1TET C12 14 0.986 3.290 0.139 - 1TET C13 15 1.193 3.097 0.388 - 1TET C14 16 1.187 3.096 0.524 - 1TET C15 17 1.258 3.004 0.589 - 1TET C16 18 1.330 2.902 0.520 - 1TET C17 19 1.337 2.902 0.378 - 1TET C18 20 1.269 3.000 0.311 - 1TET C19 21 1.421 2.788 0.305 - 1TET N1 22 1.547 2.835 0.251 - 1TET C20 23 1.323 2.729 0.199 - 1TET C21 24 1.071 3.010 0.014 - 1TET C22 25 1.062 2.884 -0.031 - 1TET H1 26 0.895 2.743 0.236 - 1TET H2 27 0.921 2.951 0.327 - 1TET H3 28 1.206 3.355 0.444 - 1TET H4 29 0.987 3.700 0.241 - 1TET H5 30 1.135 3.662 0.147 - 1TET H6 31 1.135 3.780 0.278 - 1TET H7 32 0.954 3.499 0.124 - 1TET H8 33 0.924 3.270 0.052 - 1TET H9 34 1.126 3.162 0.584 - 1TET H10 35 1.256 3.004 0.698 - 1TET H11 36 1.378 2.828 0.583 - 1TET H12 37 1.272 3.001 0.202 - 1TET H13 38 1.448 2.715 0.381 - 1TET H14 39 1.534 2.879 0.159 - 1TET H15 40 1.360 2.639 0.149 - 1TET H16 41 1.301 2.803 0.121 - 1TET H17 42 1.230 2.700 0.250 - 1TET H18 43 1.116 3.087 -0.049 - 1TET H19 44 1.115 2.854 -0.121 - 2TET C23 45 1.670 2.797 0.282 - 2TET O3 46 1.691 2.740 0.389 - 2TET C24 47 1.789 2.827 0.197 - 2TET C25 48 1.777 2.827 0.057 - 2TET C26 49 1.895 2.843 -0.014 - 2TET C27 50 2.023 2.858 0.048 - 2TET C28 51 2.143 2.891 -0.032 - 2TET C29 52 2.189 2.813 -0.143 - 2TET C30 53 2.293 2.864 -0.214 - 2TET C31 54 2.361 2.986 -0.180 - 2TET O4 55 2.463 3.020 -0.268 - 2TET C32 56 2.557 3.105 -0.208 - 2TET C33 57 2.319 3.054 -0.068 - 2TET C34 58 2.214 3.012 0.010 - 2TET C35 59 2.128 2.682 -0.188 - 2TET C36 60 2.097 2.586 -0.093 - 2TET C37 61 2.050 2.460 -0.132 - 2TET C38 62 2.010 2.441 -0.263 - 2TET C39 63 2.031 2.540 -0.358 - 2TET C40 64 2.098 2.658 -0.321 - 2TET C41 65 1.986 2.518 -0.499 - 2TET N2 66 1.842 2.476 -0.511 - 2TET C42 67 2.066 2.391 -0.539 - 2TET C43 68 2.028 2.862 0.189 - 2TET C44 69 1.907 2.855 0.258 - 2TET H20 70 1.681 2.824 0.005 - 2TET H21 71 1.887 2.842 -0.122 - 2TET H22 72 2.326 2.808 -0.301 - 2TET H23 73 2.508 3.199 -0.185 - 2TET H24 74 2.645 3.118 -0.271 - 2TET H25 75 2.590 3.069 -0.109 - 2TET H26 76 2.371 3.146 -0.045 - 2TET H27 77 2.179 3.075 0.090 - 2TET H28 78 2.124 2.608 0.010 - 2TET H29 79 2.040 2.379 -0.061 - 2TET H30 80 1.952 2.351 -0.281 - 2TET H31 81 2.126 2.741 -0.385 - 2TET H32 82 2.010 2.602 -0.566 - 2TET H33 83 1.804 2.415 -0.438 - 2TET H34 84 2.015 2.299 -0.508 - 2TET H35 85 2.172 2.396 -0.511 - 2TET H36 86 2.061 2.375 -0.648 - 2TET H37 87 2.121 2.866 0.245 - 2TET H38 88 1.912 2.867 0.366 - 3TET C45 89 1.753 2.551 -0.583 - 3TET O5 90 1.797 2.636 -0.659 - 3TET C46 91 1.609 2.525 -0.569 - 3TET C47 92 1.524 2.609 -0.646 - 3TET C48 93 1.388 2.598 -0.632 - 3TET C49 94 1.330 2.511 -0.534 - 3TET C50 95 1.191 2.493 -0.507 - 3TET C51 96 1.104 2.595 -0.470 - 3TET C52 97 0.969 2.567 -0.441 - 3TET C53 98 0.919 2.432 -0.443 - 3TET O6 99 0.789 2.416 -0.396 - 3TET C54 100 0.742 2.286 -0.375 - 3TET C55 101 1.009 2.333 -0.481 - 3TET C56 102 1.142 2.363 -0.510 - 3TET C57 103 1.150 2.733 -0.460 - 3TET C58 104 1.082 2.840 -0.524 - 3TET C59 105 1.123 2.968 -0.498 - 3TET C60 106 1.237 2.992 -0.420 - 3TET C61 107 1.298 2.891 -0.353 - 3TET C62 108 1.254 2.761 -0.367 - 3TET C63 109 1.420 2.915 -0.260 - 3TET N3 110 1.411 3.042 -0.189 - 3TET C64 111 1.547 2.923 -0.346 - 3TET C65 112 1.417 2.416 -0.476 - 3TET C66 113 1.558 2.425 -0.485 - 3TET H39 114 1.565 2.680 -0.716 - 3TET H40 115 1.318 2.665 -0.679 - 3TET H41 116 0.907 2.646 -0.401 - 3TET H42 117 0.637 2.288 -0.343 - 3TET H43 118 0.800 2.244 -0.291 - 3TET H44 119 0.756 2.219 -0.460 - 3TET H45 120 0.976 2.230 -0.485 - 3TET H46 121 1.199 2.275 -0.538 - 3TET H47 122 0.996 2.828 -0.588 - 3TET H48 123 1.082 3.055 -0.550 - 3TET H49 124 1.274 3.093 -0.414 - 3TET H50 125 1.309 2.678 -0.323 - 3TET H51 126 1.424 2.836 -0.185 - 3TET H52 127 1.401 3.128 -0.241 - 3TET H53 128 1.537 2.997 -0.427 - 3TET H54 129 1.573 2.826 -0.389 - 3TET H55 130 1.629 2.957 -0.284 - 3TET H56 131 1.377 2.343 -0.406 - 3TET H57 132 1.618 2.349 -0.435 - 4TET C67 133 1.441 3.059 -0.057 - 4TET O7 134 1.486 2.964 0.002 - 4TET C68 135 1.430 3.186 0.012 - 4TET C69 136 1.334 3.285 -0.029 - 4TET C70 137 1.335 3.409 0.034 - 4TET C71 138 1.420 3.437 0.143 - 4TET C72 139 1.425 3.571 0.208 - 4TET C73 140 1.424 3.694 0.137 - 4TET C74 141 1.433 3.816 0.210 - 4TET C75 142 1.448 3.819 0.347 - 4TET O8 143 1.453 3.938 0.412 - 4TET C76 144 1.365 3.957 0.528 - 4TET C77 145 1.443 3.693 0.414 - 4TET C78 146 1.430 3.574 0.346 - 4TET C79 147 1.420 3.691 -0.013 - 4TET C80 148 1.319 3.756 -0.078 - 4TET C81 149 1.320 3.769 -0.216 - 4TET C82 150 1.413 3.702 -0.294 - 4TET C83 151 1.519 3.638 -0.226 - 4TET C84 152 1.522 3.632 -0.082 - 4TET C85 153 1.619 3.558 -0.307 - 4TET N4 154 1.556 3.429 -0.306 - 4TET C86 155 1.760 3.556 -0.257 - 4TET C87 156 1.512 3.342 0.185 - 4TET C88 157 1.520 3.218 0.117 - 4TET H58 158 1.264 3.270 -0.110 - 4TET H59 159 1.266 3.474 -0.018 - 4TET H60 160 1.438 3.907 0.151 - 4TET H61 161 1.415 4.030 0.593 - 4TET H62 162 1.357 3.868 0.591 - 4TET H63 163 1.270 3.994 0.490 - 4TET H64 164 1.459 3.693 0.521 - 4TET H65 165 1.425 3.484 0.408 - 4TET H66 166 1.243 3.805 -0.019 - 4TET H67 167 1.244 3.831 -0.263 - 4TET H68 168 1.405 3.701 -0.402 - 4TET H69 169 1.599 3.573 -0.031 - 4TET H70 170 1.624 3.602 -0.407 - 4TET H71 171 1.547 3.382 -0.216 - 4TET H72 172 1.804 3.655 -0.240 - 4TET H73 173 1.836 3.504 -0.316 - 4TET H74 174 1.772 3.518 -0.154 - 4TET H75 175 1.577 3.354 0.271 - 4TET H76 176 1.600 3.148 0.138 - 5CAP C89 177 1.095 2.471 -0.136 - 5CAP O9 178 1.072 2.614 -0.120 - 5CAP H77 179 1.001 2.427 -0.168 - 5CAP H78 180 1.126 2.423 -0.043 - 5CAP H79 181 1.170 2.463 -0.214 - 6CAP C90 182 1.237 3.371 -0.632 - 6CAP C91 183 1.385 3.381 -0.634 - 6CAP C92 184 1.429 3.468 -0.754 - 6CAP C93 185 1.446 3.237 -0.656 - 6CAP O10 186 1.436 3.451 -0.519 - 6CAP C94 187 1.456 3.387 -0.396 - 6CAP O11 188 1.385 3.297 -0.356 - 6CAP H80 189 1.190 3.339 -0.538 - 6CAP H81 190 1.203 3.311 -0.718 - 6CAP H82 191 1.188 3.468 -0.646 - 6CAP H83 192 1.529 3.500 -0.724 - 6CAP H84 193 1.364 3.554 -0.770 - 6CAP H85 194 1.439 3.407 -0.843 - 6CAP H86 195 1.429 3.200 -0.757 - 6CAP H87 196 1.555 3.238 -0.644 - 6CAP H88 197 1.405 3.160 -0.588 - 4.32888 4.32888 4.32888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186800.0 - 197 - 1TET C1 1 1.551 2.345 0.780 - 1TET O1 2 1.666 2.328 0.805 - 1TET C2 3 1.483 2.460 0.852 - 1TET C3 4 1.543 2.533 0.955 - 1TET C4 5 1.474 2.640 1.018 - 1TET C5 6 1.343 2.663 0.994 - 1TET C6 7 1.263 2.760 1.074 - 1TET C7 8 1.203 2.877 1.024 - 1TET C8 9 1.125 2.954 1.111 - 1TET C9 10 1.110 2.931 1.247 - 1TET O2 11 1.056 3.026 1.330 - 1TET C10 12 0.952 3.114 1.285 - 1TET C11 13 1.172 2.811 1.299 - 1TET C12 14 1.250 2.732 1.211 - 1TET C13 15 1.201 2.908 0.883 - 1TET C14 16 1.081 2.911 0.810 - 1TET C15 17 1.074 2.965 0.683 - 1TET C16 18 1.190 3.004 0.619 - 1TET C17 19 1.315 2.985 0.679 - 1TET C18 20 1.319 2.940 0.812 - 1TET C19 21 1.438 3.016 0.600 - 1TET N1 22 1.494 2.893 0.569 - 1TET C20 23 1.544 3.094 0.680 - 1TET C21 24 1.276 2.585 0.896 - 1TET C22 25 1.351 2.488 0.820 - 1TET H1 26 1.645 2.513 0.985 - 1TET H2 27 1.531 2.695 1.093 - 1TET H3 28 1.085 3.043 1.062 - 1TET H4 29 0.983 3.205 1.232 - 1TET H5 30 0.904 3.158 1.373 - 1TET H6 31 0.880 3.052 1.230 - 1TET H7 32 1.163 2.795 1.406 - 1TET H8 33 1.303 2.641 1.241 - 1TET H9 34 0.988 2.886 0.860 - 1TET H10 35 0.976 2.975 0.636 - 1TET H11 36 1.185 3.047 0.521 - 1TET H12 37 1.412 2.923 0.866 - 1TET H13 38 1.409 3.081 0.517 - 1TET H14 39 1.498 2.824 0.644 - 1TET H15 40 1.586 3.038 0.765 - 1TET H16 41 1.501 3.190 0.709 - 1TET H17 42 1.627 3.113 0.612 - 1TET H18 43 1.169 2.600 0.883 - 1TET H19 44 1.306 2.431 0.740 - 2TET C23 45 1.556 2.868 0.448 - 2TET O3 46 1.555 2.958 0.362 - 2TET C24 47 1.612 2.735 0.414 - 2TET C25 48 1.606 2.623 0.498 - 2TET C26 49 1.653 2.498 0.460 - 2TET C27 50 1.699 2.479 0.327 - 2TET C28 51 1.749 2.342 0.282 - 2TET C29 52 1.877 2.325 0.220 - 2TET C30 53 1.914 2.191 0.181 - 2TET C31 54 1.828 2.087 0.187 - 2TET O4 55 1.874 1.967 0.136 - 2TET C32 56 1.790 1.857 0.127 - 2TET C33 57 1.704 2.102 0.250 - 2TET C34 58 1.663 2.227 0.296 - 2TET C35 59 1.976 2.439 0.199 - 2TET C36 60 1.997 2.528 0.303 - 2TET C37 61 2.093 2.633 0.280 - 2TET C38 62 2.152 2.648 0.154 - 2TET C39 63 2.129 2.557 0.049 - 2TET C40 64 2.037 2.455 0.078 - 2TET C41 65 2.190 2.567 -0.093 - 2TET N2 66 2.085 2.594 -0.185 - 2TET C42 67 2.256 2.441 -0.148 - 2TET C43 68 1.707 2.589 0.245 - 2TET C44 69 1.659 2.716 0.286 - 2TET H20 70 1.570 2.624 0.600 - 2TET H21 71 1.652 2.414 0.529 - 2TET H22 72 2.017 2.178 0.149 - 2TET H23 73 1.753 1.833 0.228 - 2TET H24 74 1.833 1.773 0.074 - 2TET H25 75 1.699 1.880 0.070 - 2TET H26 76 1.633 2.020 0.264 - 2TET H27 77 1.568 2.241 0.346 - 2TET H28 78 1.953 2.512 0.400 - 2TET H29 79 2.114 2.699 0.363 - 2TET H30 80 2.211 2.738 0.138 - 2TET H31 81 2.013 2.383 0.001 - 2TET H32 82 2.262 2.649 -0.090 - 2TET H33 83 2.034 2.511 -0.218 - 2TET H34 84 2.303 2.457 -0.246 - 2TET H35 85 2.186 2.359 -0.162 - 2TET H36 86 2.331 2.400 -0.080 - 2TET H37 87 1.746 2.584 0.144 - 2TET H38 88 1.665 2.797 0.214 - 3TET C45 89 2.056 2.721 -0.236 - 3TET O5 90 2.139 2.808 -0.211 - 3TET C46 91 1.935 2.742 -0.320 - 3TET C47 92 1.897 2.872 -0.355 - 3TET C48 93 1.778 2.895 -0.423 - 3TET C49 94 1.696 2.790 -0.449 - 3TET C50 95 1.569 2.812 -0.517 - 3TET C51 96 1.550 2.877 -0.641 - 3TET C52 97 1.420 2.882 -0.692 - 3TET C53 98 1.307 2.837 -0.630 - 3TET O6 99 1.191 2.864 -0.688 - 3TET C54 100 1.065 2.828 -0.629 - 3TET C55 101 1.317 2.774 -0.505 - 3TET C56 102 1.448 2.760 -0.459 - 3TET C57 103 1.658 2.944 -0.715 - 3TET C58 104 1.778 2.875 -0.726 - 3TET C59 105 1.881 2.933 -0.807 - 3TET C60 106 1.861 3.061 -0.863 - 3TET C61 107 1.738 3.128 -0.852 - 3TET C62 108 1.635 3.064 -0.768 - 3TET C63 109 1.709 3.265 -0.926 - 3TET N3 110 1.676 3.365 -0.828 - 3TET C64 111 1.595 3.264 -1.025 - 3TET C65 112 1.729 2.659 -0.410 - 3TET C66 113 1.851 2.637 -0.351 - 3TET H39 114 1.964 2.954 -0.334 - 3TET H40 115 1.755 2.998 -0.449 - 3TET H41 116 1.405 2.926 -0.790 - 3TET H42 117 1.060 2.730 -0.579 - 3TET H43 118 0.987 2.840 -0.704 - 3TET H44 119 1.048 2.906 -0.553 - 3TET H45 120 1.231 2.731 -0.454 - 3TET H46 121 1.465 2.711 -0.362 - 3TET H47 122 1.798 2.776 -0.685 - 3TET H48 123 1.973 2.883 -0.833 - 3TET H49 124 1.938 3.105 -0.925 - 3TET H50 125 1.535 3.104 -0.757 - 3TET H51 126 1.802 3.282 -0.982 - 3TET H52 127 1.603 3.337 -0.763 - 3TET H53 128 1.587 3.361 -1.076 - 3TET H54 129 1.500 3.251 -0.973 - 3TET H55 130 1.607 3.189 -1.103 - 3TET H56 131 1.660 2.578 -0.435 - 3TET H57 132 1.876 2.537 -0.317 - 4TET C67 133 1.708 3.498 -0.841 - 4TET O7 134 1.789 3.533 -0.931 - 4TET C68 135 1.626 3.606 -0.773 - 4TET C69 136 1.635 3.737 -0.805 - 4TET C70 137 1.562 3.834 -0.736 - 4TET C71 138 1.486 3.801 -0.626 - 4TET C72 139 1.401 3.895 -0.545 - 4TET C73 140 1.299 3.979 -0.601 - 4TET C74 141 1.217 4.056 -0.514 - 4TET C75 142 1.229 4.051 -0.378 - 4TET O8 143 1.160 4.142 -0.300 - 4TET C76 144 1.108 4.086 -0.177 - 4TET C77 145 1.332 3.968 -0.324 - 4TET C78 146 1.411 3.889 -0.407 - 4TET C79 147 1.264 3.973 -0.743 - 4TET C80 148 1.251 4.096 -0.811 - 4TET C81 149 1.226 4.092 -0.946 - 4TET C82 150 1.213 3.979 -1.022 - 4TET C83 151 1.232 3.855 -0.957 - 4TET C84 152 1.248 3.852 -0.815 - 4TET C85 153 1.219 3.722 -1.031 - 4TET N4 154 1.111 3.646 -0.968 - 4TET C86 155 1.344 3.638 -1.035 - 4TET C87 156 1.469 3.665 -0.593 - 4TET C88 157 1.537 3.570 -0.668 - 4TET H58 158 1.695 3.776 -0.887 - 4TET H59 159 1.564 3.938 -0.766 - 4TET H60 160 1.143 4.128 -0.546 - 4TET H61 161 1.184 4.070 -0.100 - 4TET H62 162 1.058 3.991 -0.199 - 4TET H63 163 1.023 4.144 -0.140 - 4TET H64 164 1.339 3.955 -0.216 - 4TET H65 165 1.477 3.818 -0.359 - 4TET H66 166 1.281 4.189 -0.766 - 4TET H67 167 1.219 4.189 -0.995 - 4TET H68 168 1.186 3.981 -1.128 - 4TET H69 169 1.261 3.753 -0.773 - 4TET H70 170 1.195 3.739 -1.135 - 4TET H71 171 1.109 3.629 -0.867 - 4TET H72 172 1.379 3.626 -0.932 - 4TET H73 173 1.426 3.686 -1.091 - 4TET H74 174 1.322 3.541 -1.081 - 4TET H75 175 1.413 3.629 -0.508 - 4TET H76 176 1.520 3.465 -0.648 - 5CAP C89 177 1.531 2.152 0.639 - 5CAP O9 178 1.473 2.275 0.687 - 5CAP H77 179 1.547 2.082 0.721 - 5CAP H78 180 1.626 2.167 0.588 - 5CAP H79 181 1.452 2.109 0.575 - 6CAP C90 182 0.734 3.374 -0.905 - 6CAP C91 183 0.803 3.436 -1.025 - 6CAP C92 184 0.713 3.545 -1.087 - 6CAP C93 185 0.833 3.324 -1.128 - 6CAP O10 186 0.921 3.501 -0.968 - 6CAP C94 187 1.011 3.577 -1.041 - 6CAP O11 188 1.028 3.564 -1.159 - 6CAP H80 189 0.721 3.445 -0.822 - 6CAP H81 190 0.782 3.284 -0.866 - 6CAP H82 191 0.637 3.334 -0.936 - 6CAP H83 192 0.612 3.510 -1.109 - 6CAP H84 193 0.745 3.579 -1.186 - 6CAP H85 194 0.709 3.630 -1.018 - 6CAP H86 195 0.740 3.273 -1.156 - 6CAP H87 196 0.879 3.365 -1.219 - 6CAP H88 197 0.903 3.254 -1.081 - 4.32275 4.32275 4.32275 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188600.0 - 197 - 1TET C1 1 1.251 2.325 0.805 - 1TET O1 2 1.181 2.281 0.896 - 1TET C2 3 1.255 2.471 0.791 - 1TET C3 4 1.331 2.535 0.693 - 1TET C4 5 1.318 2.671 0.667 - 1TET C5 6 1.237 2.750 0.742 - 1TET C6 7 1.221 2.894 0.722 - 1TET C7 8 1.194 2.957 0.591 - 1TET C8 9 1.191 3.092 0.575 - 1TET C9 10 1.224 3.179 0.682 - 1TET O2 11 1.228 3.311 0.663 - 1TET C10 12 1.221 3.406 0.765 - 1TET C11 13 1.244 3.120 0.810 - 1TET C12 14 1.244 2.984 0.828 - 1TET C13 15 1.154 2.882 0.472 - 1TET C14 16 1.078 2.769 0.486 - 1TET C15 17 1.036 2.687 0.380 - 1TET C16 18 1.077 2.723 0.252 - 1TET C17 19 1.151 2.839 0.228 - 1TET C18 20 1.190 2.917 0.338 - 1TET C19 21 1.191 2.878 0.086 - 1TET N1 22 1.334 2.866 0.075 - 1TET C20 23 1.130 3.020 0.060 - 1TET C21 24 1.162 2.690 0.836 - 1TET C22 25 1.169 2.556 0.861 - 1TET H1 26 1.397 2.475 0.632 - 1TET H2 27 1.375 2.717 0.586 - 1TET H3 28 1.164 3.142 0.483 - 1TET H4 29 1.294 3.398 0.845 - 1TET H5 30 1.121 3.405 0.810 - 1TET H6 31 1.232 3.506 0.721 - 1TET H7 32 1.272 3.184 0.894 - 1TET H8 33 1.267 2.943 0.926 - 1TET H9 34 1.044 2.742 0.585 - 1TET H10 35 0.974 2.601 0.409 - 1TET H11 36 1.039 2.672 0.163 - 1TET H12 37 1.243 3.009 0.316 - 1TET H13 38 1.137 2.811 0.019 - 1TET H14 39 1.392 2.895 0.152 - 1TET H15 40 1.126 3.043 -0.047 - 1TET H16 41 1.195 3.094 0.109 - 1TET H17 42 1.028 3.021 0.097 - 1TET H18 43 1.090 2.745 0.897 - 1TET H19 44 1.100 2.518 0.935 - 2TET C23 45 1.406 2.850 -0.042 - 2TET O3 46 1.353 2.822 -0.150 - 2TET C24 47 1.553 2.863 -0.038 - 2TET C25 48 1.629 2.767 -0.114 - 2TET C26 49 1.766 2.765 -0.096 - 2TET C27 50 1.833 2.853 -0.014 - 2TET C28 51 1.982 2.841 -0.005 - 2TET C29 52 2.072 2.952 -0.007 - 2TET C30 53 2.207 2.928 0.025 - 2TET C31 54 2.256 2.793 0.039 - 2TET O4 55 2.393 2.780 0.057 - 2TET C32 56 2.434 2.672 0.142 - 2TET C33 57 2.167 2.688 0.024 - 2TET C34 58 2.032 2.713 0.015 - 2TET C35 59 2.026 3.089 -0.042 - 2TET C36 60 2.034 3.193 0.050 - 2TET C37 61 1.979 3.315 0.020 - 2TET C38 62 1.924 3.342 -0.105 - 2TET C39 63 1.912 3.238 -0.205 - 2TET C40 64 1.962 3.109 -0.168 - 2TET C41 65 1.858 3.263 -0.340 - 2TET N2 66 1.770 3.148 -0.369 - 2TET C42 67 1.973 3.260 -0.441 - 2TET C43 68 1.761 2.953 0.057 - 2TET C44 69 1.620 2.951 0.046 - 2TET H20 70 1.582 2.696 -0.181 - 2TET H21 71 1.825 2.685 -0.142 - 2TET H22 72 2.268 3.017 0.030 - 2TET H23 73 2.543 2.678 0.151 - 2TET H24 74 2.403 2.575 0.105 - 2TET H25 75 2.401 2.682 0.247 - 2TET H26 76 2.209 2.588 0.031 - 2TET H27 77 1.968 2.625 0.016 - 2TET H28 78 2.080 3.172 0.145 - 2TET H29 79 1.991 3.396 0.092 - 2TET H30 80 1.887 3.441 -0.133 - 2TET H31 81 1.954 3.022 -0.232 - 2TET H32 82 1.794 3.353 -0.347 - 2TET H33 83 1.807 3.056 -0.346 - 2TET H34 84 2.042 3.340 -0.409 - 2TET H35 85 1.937 3.283 -0.541 - 2TET H36 86 2.026 3.164 -0.439 - 2TET H37 87 1.811 3.025 0.121 - 2TET H38 88 1.570 3.029 0.102 - 3TET C45 89 1.658 3.147 -0.451 - 3TET O5 90 1.619 3.253 -0.502 - 3TET C46 91 1.598 3.022 -0.489 - 3TET C47 92 1.648 2.895 -0.454 - 3TET C48 93 1.602 2.778 -0.513 - 3TET C49 94 1.499 2.782 -0.606 - 3TET C50 95 1.459 2.662 -0.687 - 3TET C51 96 1.319 2.628 -0.721 - 3TET C52 97 1.300 2.507 -0.796 - 3TET C53 98 1.407 2.427 -0.837 - 3TET O6 99 1.372 2.311 -0.908 - 3TET C54 100 1.467 2.255 -1.010 - 3TET C55 101 1.537 2.457 -0.800 - 3TET C56 102 1.568 2.580 -0.738 - 3TET C57 103 1.196 2.710 -0.691 - 3TET C58 104 1.094 2.740 -0.788 - 3TET C59 105 0.985 2.824 -0.754 - 3TET C60 106 0.974 2.865 -0.618 - 3TET C61 107 1.064 2.832 -0.527 - 3TET C62 108 1.186 2.765 -0.564 - 3TET C63 109 1.051 2.886 -0.386 - 3TET N3 110 1.166 2.980 -0.353 - 3TET C64 111 1.041 2.763 -0.288 - 3TET C65 112 1.443 2.905 -0.641 - 3TET C66 113 1.493 3.018 -0.577 - 3TET H39 114 1.729 2.880 -0.385 - 3TET H40 115 1.652 2.684 -0.494 - 3TET H41 116 1.197 2.484 -0.820 - 3TET H42 117 1.513 2.334 -1.069 - 3TET H43 118 1.405 2.196 -1.078 - 3TET H44 119 1.544 2.194 -0.961 - 3TET H45 120 1.624 2.402 -0.834 - 3TET H46 121 1.669 2.613 -0.719 - 3TET H47 122 1.114 2.705 -0.889 - 3TET H48 123 0.912 2.851 -0.830 - 3TET H49 124 0.889 2.922 -0.581 - 3TET H50 125 1.265 2.751 -0.491 - 3TET H51 126 0.956 2.939 -0.374 - 3TET H52 127 1.240 2.948 -0.292 - 3TET H53 128 0.953 2.703 -0.317 - 3TET H54 129 1.031 2.804 -0.188 - 3TET H55 130 1.126 2.695 -0.287 - 3TET H56 131 1.373 2.919 -0.721 - 3TET H57 132 1.451 3.110 -0.615 - 4TET C67 133 1.163 3.116 -0.353 - 4TET O7 134 1.058 3.163 -0.384 - 4TET C68 135 1.261 3.199 -0.277 - 4TET C69 136 1.385 3.139 -0.232 - 4TET C70 137 1.483 3.209 -0.162 - 4TET C71 138 1.466 3.343 -0.128 - 4TET C72 139 1.565 3.424 -0.042 - 4TET C73 140 1.607 3.558 -0.069 - 4TET C74 141 1.683 3.629 0.025 - 4TET C75 142 1.724 3.568 0.145 - 4TET O8 143 1.802 3.634 0.233 - 4TET C76 144 1.822 3.573 0.364 - 4TET C77 145 1.688 3.434 0.168 - 4TET C78 146 1.608 3.363 0.073 - 4TET C79 147 1.561 3.634 -0.198 - 4TET C80 148 1.512 3.764 -0.184 - 4TET C81 149 1.479 3.837 -0.292 - 4TET C82 150 1.483 3.782 -0.418 - 4TET C83 151 1.525 3.649 -0.438 - 4TET C84 152 1.564 3.578 -0.328 - 4TET C85 153 1.548 3.599 -0.578 - 4TET N4 154 1.468 3.478 -0.599 - 4TET C86 155 1.695 3.579 -0.611 - 4TET C87 156 1.342 3.402 -0.165 - 4TET C88 157 1.242 3.334 -0.237 - 4TET H58 158 1.405 3.038 -0.266 - 4TET H59 159 1.575 3.156 -0.135 - 4TET H60 160 1.716 3.732 0.015 - 4TET H61 161 1.724 3.543 0.405 - 4TET H62 162 1.858 3.651 0.431 - 4TET H63 163 1.888 3.487 0.367 - 4TET H64 164 1.723 3.379 0.254 - 4TET H65 165 1.570 3.263 0.090 - 4TET H66 166 1.504 3.806 -0.084 - 4TET H67 167 1.445 3.940 -0.287 - 4TET H68 168 1.470 3.848 -0.503 - 4TET H69 169 1.603 3.476 -0.330 - 4TET H70 170 1.510 3.673 -0.651 - 4TET H71 171 1.505 3.396 -0.551 - 4TET H72 172 1.735 3.503 -0.543 - 4TET H73 173 1.754 3.670 -0.603 - 4TET H74 174 1.695 3.542 -0.715 - 4TET H75 175 1.329 3.508 -0.143 - 4TET H76 176 1.148 3.385 -0.255 - 5CAP C89 177 1.333 2.113 0.739 - 5CAP O9 178 1.328 2.256 0.719 - 5CAP H77 179 1.263 2.069 0.667 - 5CAP H78 180 1.300 2.079 0.837 - 5CAP H79 181 1.433 2.076 0.716 - 6CAP C90 182 1.192 3.382 -0.891 - 6CAP C91 183 1.179 3.315 -0.749 - 6CAP C92 184 1.171 3.161 -0.739 - 6CAP C93 185 1.044 3.363 -0.686 - 6CAP O10 186 1.294 3.341 -0.666 - 6CAP C94 187 1.349 3.471 -0.656 - 6CAP O11 188 1.297 3.577 -0.687 - 6CAP H80 189 1.293 3.372 -0.930 - 6CAP H81 190 1.163 3.488 -0.885 - 6CAP H82 191 1.118 3.337 -0.959 - 6CAP H83 192 1.245 3.110 -0.801 - 6CAP H84 193 1.079 3.120 -0.782 - 6CAP H85 194 1.178 3.134 -0.634 - 6CAP H86 195 1.029 3.327 -0.583 - 6CAP H87 196 1.048 3.472 -0.680 - 6CAP H88 197 0.958 3.333 -0.747 - 4.32076 4.32076 4.32076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 189600.0 - 197 - 1TET C1 1 0.997 2.616 0.027 - 1TET O1 2 0.971 2.537 0.116 - 1TET C2 3 0.995 2.765 0.053 - 1TET C3 4 0.972 2.810 0.181 - 1TET C4 5 1.008 2.935 0.223 - 1TET C5 6 1.056 3.027 0.134 - 1TET C6 7 1.076 3.158 0.189 - 1TET C7 8 1.146 3.188 0.307 - 1TET C8 9 1.151 3.321 0.355 - 1TET C9 10 1.088 3.424 0.288 - 1TET O2 11 1.099 3.545 0.355 - 1TET C10 12 1.057 3.668 0.289 - 1TET C11 13 1.013 3.397 0.171 - 1TET C12 14 1.010 3.263 0.122 - 1TET C13 15 1.215 3.080 0.394 - 1TET C14 16 1.208 3.074 0.535 - 1TET C15 17 1.273 2.975 0.606 - 1TET C16 18 1.359 2.887 0.542 - 1TET C17 19 1.360 2.884 0.402 - 1TET C18 20 1.299 2.986 0.329 - 1TET C19 21 1.432 2.769 0.336 - 1TET N1 22 1.544 2.820 0.258 - 1TET C20 23 1.345 2.685 0.243 - 1TET C21 24 1.076 2.991 0.001 - 1TET C22 25 1.046 2.857 -0.043 - 1TET H1 26 0.933 2.745 0.260 - 1TET H2 27 1.003 2.959 0.328 - 1TET H3 28 1.195 3.331 0.454 - 1TET H4 29 0.949 3.666 0.275 - 1TET H5 30 1.113 3.683 0.197 - 1TET H6 31 1.082 3.754 0.352 - 1TET H7 32 0.955 3.469 0.114 - 1TET H8 33 0.951 3.243 0.033 - 1TET H9 34 1.138 3.136 0.590 - 1TET H10 35 1.255 2.961 0.712 - 1TET H11 36 1.404 2.805 0.598 - 1TET H12 37 1.322 2.977 0.223 - 1TET H13 38 1.458 2.696 0.414 - 1TET H14 39 1.511 2.861 0.170 - 1TET H15 40 1.309 2.749 0.163 - 1TET H16 41 1.259 2.645 0.297 - 1TET H17 42 1.401 2.600 0.205 - 1TET H18 43 1.127 3.057 -0.068 - 1TET H19 44 1.063 2.817 -0.142 - 2TET C23 45 1.672 2.838 0.309 - 2TET O3 46 1.689 2.833 0.429 - 2TET C24 47 1.789 2.872 0.227 - 2TET C25 48 1.778 2.841 0.088 - 2TET C26 49 1.888 2.868 0.005 - 2TET C27 50 2.007 2.913 0.055 - 2TET C28 51 2.124 2.939 -0.035 - 2TET C29 52 2.169 2.848 -0.129 - 2TET C30 53 2.283 2.878 -0.210 - 2TET C31 54 2.349 3.002 -0.202 - 2TET O4 55 2.454 3.024 -0.286 - 2TET C32 56 2.561 3.108 -0.231 - 2TET C33 57 2.304 3.096 -0.104 - 2TET C34 58 2.193 3.064 -0.028 - 2TET C35 59 2.106 2.717 -0.158 - 2TET C36 60 2.095 2.615 -0.060 - 2TET C37 61 2.047 2.492 -0.090 - 2TET C38 62 1.997 2.459 -0.220 - 2TET C39 63 2.005 2.557 -0.321 - 2TET C40 64 2.056 2.686 -0.281 - 2TET C41 65 1.977 2.531 -0.467 - 2TET N2 66 1.831 2.531 -0.478 - 2TET C42 67 2.047 2.401 -0.527 - 2TET C43 68 2.021 2.939 0.193 - 2TET C44 69 1.906 2.922 0.274 - 2TET H20 70 1.687 2.801 0.046 - 2TET H21 71 1.884 2.846 -0.101 - 2TET H22 72 2.319 2.809 -0.286 - 2TET H23 73 2.611 3.064 -0.144 - 2TET H24 74 2.532 3.213 -0.220 - 2TET H25 75 2.630 3.113 -0.315 - 2TET H26 76 2.348 3.193 -0.087 - 2TET H27 77 2.166 3.136 0.049 - 2TET H28 78 2.123 2.642 0.042 - 2TET H29 79 2.044 2.417 -0.012 - 2TET H30 80 1.951 2.365 -0.252 - 2TET H31 81 2.063 2.765 -0.356 - 2TET H32 82 2.016 2.615 -0.527 - 2TET H33 83 1.786 2.552 -0.390 - 2TET H34 84 2.032 2.396 -0.635 - 2TET H35 85 1.998 2.310 -0.491 - 2TET H36 86 2.154 2.405 -0.501 - 2TET H37 87 2.117 2.982 0.221 - 2TET H38 88 1.907 2.951 0.379 - 3TET C45 89 1.741 2.554 -0.581 - 3TET O5 90 1.784 2.590 -0.689 - 3TET C46 91 1.597 2.527 -0.561 - 3TET C47 92 1.499 2.600 -0.634 - 3TET C48 93 1.365 2.580 -0.619 - 3TET C49 94 1.315 2.482 -0.523 - 3TET C50 95 1.171 2.465 -0.511 - 3TET C51 96 1.083 2.572 -0.476 - 3TET C52 97 0.946 2.550 -0.477 - 3TET C53 98 0.890 2.421 -0.506 - 3TET O6 99 0.758 2.393 -0.520 - 3TET C54 100 0.664 2.460 -0.430 - 3TET C55 101 0.986 2.321 -0.539 - 3TET C56 102 1.123 2.340 -0.536 - 3TET C57 103 1.139 2.713 -0.457 - 3TET C58 104 1.086 2.813 -0.532 - 3TET C59 105 1.133 2.944 -0.520 - 3TET C60 106 1.235 2.976 -0.426 - 3TET C61 107 1.295 2.872 -0.348 - 3TET C62 108 1.243 2.739 -0.364 - 3TET C63 109 1.411 2.897 -0.257 - 3TET N3 110 1.383 3.021 -0.187 - 3TET C64 111 1.534 2.896 -0.336 - 3TET C65 112 1.414 2.410 -0.450 - 3TET C66 113 1.550 2.436 -0.462 - 3TET H39 114 1.535 2.667 -0.712 - 3TET H40 115 1.295 2.641 -0.676 - 3TET H41 116 0.879 2.626 -0.438 - 3TET H42 117 0.664 2.567 -0.450 - 3TET H43 118 0.706 2.451 -0.328 - 3TET H44 119 0.568 2.409 -0.443 - 3TET H45 120 0.941 2.223 -0.556 - 3TET H46 121 1.188 2.262 -0.573 - 3TET H47 122 1.019 2.796 -0.615 - 3TET H48 123 1.089 3.018 -0.586 - 3TET H49 124 1.271 3.078 -0.420 - 3TET H50 125 1.289 2.659 -0.306 - 3TET H51 126 1.407 2.812 -0.190 - 3TET H52 127 1.363 3.108 -0.236 - 3TET H53 128 1.526 2.953 -0.430 - 3TET H54 129 1.554 2.792 -0.362 - 3TET H55 130 1.618 2.935 -0.277 - 3TET H56 131 1.387 2.335 -0.376 - 3TET H57 132 1.625 2.380 -0.409 - 4TET C67 133 1.421 3.035 -0.055 - 4TET O7 134 1.469 2.942 0.014 - 4TET C68 135 1.419 3.172 0.005 - 4TET C69 136 1.338 3.273 -0.054 - 4TET C70 137 1.332 3.399 0.002 - 4TET C71 138 1.396 3.433 0.122 - 4TET C72 139 1.389 3.568 0.188 - 4TET C73 140 1.384 3.695 0.124 - 4TET C74 141 1.391 3.807 0.197 - 4TET C75 142 1.400 3.808 0.335 - 4TET O8 143 1.406 3.923 0.398 - 4TET C76 144 1.420 3.929 0.544 - 4TET C77 145 1.406 3.686 0.404 - 4TET C78 146 1.400 3.572 0.330 - 4TET C79 147 1.385 3.712 -0.024 - 4TET C80 148 1.298 3.797 -0.093 - 4TET C81 149 1.306 3.810 -0.230 - 4TET C82 150 1.399 3.741 -0.306 - 4TET C83 151 1.499 3.666 -0.240 - 4TET C84 152 1.486 3.651 -0.099 - 4TET C85 153 1.600 3.585 -0.325 - 4TET N4 154 1.553 3.447 -0.311 - 4TET C86 155 1.746 3.593 -0.278 - 4TET C87 156 1.485 3.332 0.176 - 4TET C88 157 1.494 3.207 0.117 - 4TET H58 158 1.286 3.253 -0.147 - 4TET H59 159 1.270 3.472 -0.050 - 4TET H60 160 1.389 3.907 0.154 - 4TET H61 161 1.335 3.883 0.596 - 4TET H62 162 1.405 4.032 0.574 - 4TET H63 163 1.520 3.893 0.571 - 4TET H64 164 1.424 3.675 0.510 - 4TET H65 165 1.403 3.476 0.379 - 4TET H66 166 1.222 3.855 -0.041 - 4TET H67 167 1.230 3.879 -0.268 - 4TET H68 168 1.401 3.747 -0.414 - 4TET H69 169 1.561 3.594 -0.044 - 4TET H70 170 1.601 3.612 -0.431 - 4TET H71 171 1.547 3.399 -0.221 - 4TET H72 172 1.799 3.510 -0.325 - 4TET H73 173 1.748 3.585 -0.168 - 4TET H74 174 1.794 3.688 -0.302 - 4TET H75 175 1.543 3.350 0.266 - 4TET H76 176 1.563 3.141 0.167 - 5CAP C89 177 1.062 2.443 -0.125 - 5CAP O9 178 1.040 2.581 -0.097 - 5CAP H77 179 1.076 2.430 -0.233 - 5CAP H78 180 0.975 2.386 -0.092 - 5CAP H79 181 1.153 2.404 -0.079 - 6CAP C90 182 1.349 3.286 -0.650 - 6CAP C91 183 1.489 3.337 -0.651 - 6CAP C92 184 1.499 3.434 -0.771 - 6CAP C93 185 1.590 3.221 -0.655 - 6CAP O10 186 1.516 3.413 -0.533 - 6CAP C94 187 1.506 3.367 -0.407 - 6CAP O11 188 1.442 3.269 -0.370 - 6CAP H80 189 1.322 3.251 -0.751 - 6CAP H81 190 1.276 3.355 -0.607 - 6CAP H82 191 1.339 3.200 -0.582 - 6CAP H83 192 1.460 3.381 -0.860 - 6CAP H84 193 1.603 3.452 -0.796 - 6CAP H85 194 1.452 3.530 -0.748 - 6CAP H86 195 1.691 3.261 -0.639 - 6CAP H87 196 1.569 3.147 -0.576 - 6CAP H88 197 1.590 3.164 -0.748 - 4.32688 4.32688 4.32688 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 189800.0 - 197 - 1TET C1 1 0.799 3.034 0.603 - 1TET O1 2 0.764 3.131 0.675 - 1TET C2 3 0.937 3.040 0.550 - 1TET C3 4 1.025 3.143 0.576 - 1TET C4 5 1.148 3.145 0.520 - 1TET C5 6 1.205 3.031 0.456 - 1TET C6 7 1.336 3.038 0.376 - 1TET C7 8 1.419 2.926 0.349 - 1TET C8 9 1.532 2.934 0.264 - 1TET C9 10 1.558 3.055 0.200 - 1TET O2 11 1.664 3.054 0.119 - 1TET C10 12 1.729 3.173 0.090 - 1TET C11 13 1.479 3.169 0.223 - 1TET C12 14 1.368 3.161 0.313 - 1TET C13 15 1.412 2.799 0.418 - 1TET C14 16 1.409 2.801 0.560 - 1TET C15 17 1.399 2.680 0.636 - 1TET C16 18 1.397 2.558 0.573 - 1TET C17 19 1.404 2.552 0.430 - 1TET C18 20 1.415 2.668 0.357 - 1TET C19 21 1.414 2.415 0.371 - 1TET N1 22 1.550 2.385 0.323 - 1TET C20 23 1.310 2.387 0.267 - 1TET C21 24 1.119 2.919 0.452 - 1TET C22 25 0.987 2.915 0.499 - 1TET H1 26 0.989 3.234 0.625 - 1TET H2 27 1.205 3.236 0.532 - 1TET H3 28 1.596 2.850 0.243 - 1TET H4 29 1.751 3.231 0.181 - 1TET H5 30 1.662 3.223 0.021 - 1TET H6 31 1.827 3.161 0.041 - 1TET H7 32 1.496 3.262 0.170 - 1TET H8 33 1.307 3.249 0.330 - 1TET H9 34 1.416 2.898 0.606 - 1TET H10 35 1.393 2.686 0.744 - 1TET H11 36 1.398 2.464 0.626 - 1TET H12 37 1.428 2.666 0.249 - 1TET H13 38 1.394 2.349 0.456 - 1TET H14 39 1.574 2.433 0.236 - 1TET H15 40 1.318 2.285 0.228 - 1TET H16 41 1.317 2.455 0.182 - 1TET H17 42 1.211 2.390 0.312 - 1TET H18 43 1.153 2.825 0.412 - 1TET H19 44 0.921 2.831 0.487 - 2TET C23 45 1.646 2.301 0.369 - 2TET O3 46 1.630 2.251 0.482 - 2TET C24 47 1.781 2.271 0.312 - 2TET C25 48 1.796 2.259 0.174 - 2TET C26 49 1.919 2.250 0.110 - 2TET C27 50 2.040 2.256 0.190 - 2TET C28 51 2.177 2.260 0.126 - 2TET C29 52 2.218 2.353 0.027 - 2TET C30 53 2.345 2.329 -0.028 - 2TET C31 54 2.427 2.217 0.001 - 2TET O4 55 2.546 2.208 -0.071 - 2TET C32 56 2.620 2.081 -0.060 - 2TET C33 57 2.388 2.136 0.103 - 2TET C34 58 2.264 2.160 0.164 - 2TET C35 59 2.145 2.477 -0.013 - 2TET C36 60 2.148 2.523 -0.146 - 2TET C37 61 2.067 2.628 -0.188 - 2TET C38 62 1.980 2.689 -0.101 - 2TET C39 63 1.972 2.638 0.032 - 2TET C40 64 2.062 2.542 0.077 - 2TET C41 65 1.867 2.687 0.135 - 2TET N2 66 1.749 2.735 0.064 - 2TET C42 67 1.922 2.802 0.222 - 2TET C43 68 2.023 2.259 0.332 - 2TET C44 69 1.898 2.255 0.390 - 2TET H20 70 1.708 2.246 0.111 - 2TET H21 71 1.934 2.240 0.003 - 2TET H22 72 2.386 2.402 -0.095 - 2TET H23 73 2.562 2.001 -0.108 - 2TET H24 74 2.642 2.047 0.041 - 2TET H25 75 2.718 2.091 -0.107 - 2TET H26 76 2.444 2.046 0.130 - 2TET H27 77 2.241 2.085 0.240 - 2TET H28 78 2.206 2.465 -0.218 - 2TET H29 79 2.063 2.653 -0.293 - 2TET H30 80 1.902 2.759 -0.133 - 2TET H31 81 2.058 2.515 0.182 - 2TET H32 82 1.841 2.609 0.206 - 2TET H33 83 1.745 2.828 0.023 - 2TET H34 84 2.013 2.771 0.275 - 2TET H35 85 1.852 2.825 0.304 - 2TET H36 86 1.947 2.896 0.172 - 2TET H37 87 2.109 2.252 0.397 - 2TET H38 88 1.899 2.261 0.498 - 3TET C45 89 1.636 2.657 0.037 - 3TET O5 90 1.630 2.545 0.087 - 3TET C46 91 1.535 2.704 -0.061 - 3TET C47 92 1.427 2.626 -0.102 - 3TET C48 93 1.327 2.677 -0.190 - 3TET C49 94 1.342 2.806 -0.246 - 3TET C50 95 1.243 2.855 -0.350 - 3TET C51 96 1.284 2.917 -0.469 - 3TET C52 97 1.187 2.964 -0.557 - 3TET C53 98 1.055 2.959 -0.532 - 3TET O6 99 0.970 3.019 -0.617 - 3TET C54 100 0.834 2.983 -0.617 - 3TET C55 101 1.014 2.898 -0.412 - 3TET C56 102 1.105 2.836 -0.328 - 3TET C57 103 1.422 2.940 -0.511 - 3TET C58 104 1.522 2.834 -0.496 - 3TET C59 105 1.647 2.853 -0.567 - 3TET C60 106 1.678 2.972 -0.623 - 3TET C61 107 1.587 3.074 -0.630 - 3TET C62 108 1.462 3.057 -0.574 - 3TET C63 109 1.625 3.206 -0.696 - 3TET N3 110 1.570 3.321 -0.617 - 3TET C64 111 1.559 3.224 -0.835 - 3TET C65 112 1.453 2.885 -0.205 - 3TET C66 113 1.547 2.834 -0.114 - 3TET H39 114 1.426 2.524 -0.064 - 3TET H40 115 1.244 2.609 -0.208 - 3TET H41 116 1.204 3.015 -0.651 - 3TET H42 117 0.775 3.029 -0.536 - 3TET H43 118 0.822 2.875 -0.626 - 3TET H44 119 0.791 3.024 -0.710 - 3TET H45 120 0.907 2.888 -0.395 - 3TET H46 121 1.068 2.795 -0.235 - 3TET H47 122 1.516 2.738 -0.445 - 3TET H48 123 1.716 2.770 -0.566 - 3TET H49 124 1.778 2.982 -0.667 - 3TET H50 125 1.395 3.140 -0.591 - 3TET H51 126 1.732 3.224 -0.704 - 3TET H52 127 1.469 3.330 -0.625 - 3TET H53 128 1.569 3.329 -0.863 - 3TET H54 129 1.457 3.188 -0.829 - 3TET H55 130 1.616 3.155 -0.898 - 3TET H56 131 1.466 2.985 -0.244 - 3TET H57 132 1.632 2.898 -0.098 - 4TET C67 133 1.633 3.444 -0.604 - 4TET O7 134 1.748 3.463 -0.648 - 4TET C68 135 1.577 3.548 -0.517 - 4TET C69 136 1.636 3.677 -0.517 - 4TET C70 137 1.587 3.774 -0.428 - 4TET C71 138 1.486 3.747 -0.332 - 4TET C72 139 1.438 3.848 -0.234 - 4TET C73 140 1.309 3.877 -0.191 - 4TET C74 141 1.291 3.980 -0.094 - 4TET C75 142 1.399 4.049 -0.036 - 4TET O8 143 1.358 4.137 0.064 - 4TET C76 144 1.461 4.208 0.133 - 4TET C77 145 1.527 4.022 -0.082 - 4TET C78 146 1.541 3.921 -0.175 - 4TET C79 147 1.187 3.809 -0.240 - 4TET C80 148 1.088 3.766 -0.151 - 4TET C81 149 0.979 3.700 -0.198 - 4TET C82 150 0.973 3.649 -0.322 - 4TET C83 151 1.074 3.686 -0.418 - 4TET C84 152 1.180 3.767 -0.375 - 4TET C85 153 1.063 3.628 -0.550 - 4TET N4 154 1.189 3.562 -0.592 - 4TET C86 155 1.028 3.742 -0.646 - 4TET C87 156 1.436 3.612 -0.334 - 4TET C88 157 1.474 3.520 -0.426 - 4TET H58 158 1.709 3.705 -0.592 - 4TET H59 159 1.628 3.873 -0.446 - 4TET H60 160 1.190 4.001 -0.060 - 4TET H61 161 1.416 4.282 0.201 - 4TET H62 162 1.522 4.270 0.069 - 4TET H63 163 1.527 4.137 0.182 - 4TET H64 164 1.611 4.084 -0.052 - 4TET H65 165 1.643 3.902 -0.207 - 4TET H66 166 1.096 3.783 -0.043 - 4TET H67 167 0.907 3.669 -0.123 - 4TET H68 168 0.891 3.583 -0.350 - 4TET H69 169 1.261 3.802 -0.437 - 4TET H70 170 0.984 3.553 -0.544 - 4TET H71 171 1.278 3.595 -0.556 - 4TET H72 172 1.118 3.799 -0.672 - 4TET H73 173 0.958 3.809 -0.597 - 4TET H74 174 0.981 3.705 -0.738 - 4TET H75 175 1.361 3.586 -0.261 - 4TET H76 176 1.426 3.423 -0.416 - 5CAP C89 177 0.608 2.926 0.656 - 5CAP O9 178 0.726 2.920 0.586 - 5CAP H77 179 0.541 2.846 0.622 - 5CAP H78 180 0.552 3.020 0.640 - 5CAP H79 181 0.624 2.914 0.763 - 6CAP C90 182 1.116 3.222 -0.875 - 6CAP C91 183 1.082 3.374 -0.898 - 6CAP C92 184 0.939 3.386 -0.954 - 6CAP C93 185 1.173 3.434 -1.005 - 6CAP O10 186 1.085 3.451 -0.774 - 6CAP C94 187 1.199 3.470 -0.696 - 6CAP O11 188 1.311 3.422 -0.714 - 6CAP H80 189 1.093 3.166 -0.967 - 6CAP H81 190 1.058 3.178 -0.792 - 6CAP H82 191 1.221 3.205 -0.851 - 6CAP H83 192 0.928 3.327 -1.045 - 6CAP H84 193 0.917 3.488 -0.986 - 6CAP H85 194 0.867 3.349 -0.881 - 6CAP H86 195 1.276 3.406 -0.984 - 6CAP H87 196 1.140 3.409 -1.107 - 6CAP H88 197 1.169 3.544 -1.005 - 4.32740 4.32740 4.32740 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190200.0 - 197 - 1TET C1 1 0.851 2.913 0.704 - 1TET O1 2 0.855 2.967 0.818 - 1TET C2 3 0.952 2.949 0.608 - 1TET C3 4 1.029 3.064 0.634 - 1TET C4 5 1.129 3.103 0.539 - 1TET C5 6 1.160 3.023 0.427 - 1TET C6 7 1.270 3.052 0.342 - 1TET C7 8 1.373 2.962 0.315 - 1TET C8 9 1.470 2.997 0.216 - 1TET C9 10 1.468 3.123 0.153 - 1TET O2 11 1.565 3.140 0.053 - 1TET C10 12 1.561 3.268 -0.014 - 1TET C11 13 1.371 3.215 0.197 - 1TET C12 14 1.274 3.182 0.288 - 1TET C13 15 1.391 2.838 0.383 - 1TET C14 16 1.396 2.833 0.522 - 1TET C15 17 1.421 2.715 0.594 - 1TET C16 18 1.439 2.593 0.525 - 1TET C17 19 1.428 2.591 0.389 - 1TET C18 20 1.411 2.715 0.322 - 1TET C19 21 1.444 2.458 0.314 - 1TET N1 22 1.585 2.448 0.262 - 1TET C20 23 1.342 2.439 0.192 - 1TET C21 24 1.085 2.903 0.411 - 1TET C22 25 0.974 2.875 0.496 - 1TET H1 26 1.029 3.112 0.731 - 1TET H2 27 1.187 3.189 0.570 - 1TET H3 28 1.549 2.928 0.189 - 1TET H4 29 1.457 3.299 -0.028 - 1TET H5 30 1.607 3.255 -0.113 - 1TET H6 31 1.621 3.341 0.040 - 1TET H7 32 1.365 3.319 0.165 - 1TET H8 33 1.197 3.250 0.321 - 1TET H9 34 1.387 2.929 0.573 - 1TET H10 35 1.427 2.713 0.701 - 1TET H11 36 1.465 2.502 0.579 - 1TET H12 37 1.414 2.731 0.214 - 1TET H13 38 1.429 2.378 0.387 - 1TET H14 39 1.608 2.499 0.176 - 1TET H15 40 1.235 2.446 0.219 - 1TET H16 41 1.358 2.344 0.141 - 1TET H17 42 1.353 2.518 0.117 - 1TET H18 43 1.100 2.829 0.333 - 1TET H19 44 0.914 2.786 0.476 - 2TET C23 45 1.694 2.419 0.341 - 2TET O3 46 1.677 2.380 0.456 - 2TET C24 47 1.828 2.416 0.289 - 2TET C25 48 1.849 2.422 0.151 - 2TET C26 49 1.984 2.421 0.106 - 2TET C27 50 2.090 2.442 0.194 - 2TET C28 51 2.228 2.469 0.135 - 2TET C29 52 2.258 2.568 0.032 - 2TET C30 53 2.392 2.576 -0.004 - 2TET C31 54 2.495 2.509 0.057 - 2TET O4 55 2.621 2.537 0.011 - 2TET C32 56 2.730 2.468 0.073 - 2TET C33 57 2.462 2.416 0.157 - 2TET C34 58 2.332 2.395 0.194 - 2TET C35 59 2.161 2.663 -0.026 - 2TET C36 60 2.167 2.703 -0.163 - 2TET C37 61 2.075 2.787 -0.224 - 2TET C38 62 1.968 2.833 -0.150 - 2TET C39 63 1.950 2.799 -0.017 - 2TET C40 64 2.049 2.714 0.048 - 2TET C41 65 1.839 2.846 0.070 - 2TET N2 66 1.718 2.851 -0.014 - 2TET C42 67 1.860 2.985 0.131 - 2TET C43 68 2.066 2.434 0.330 - 2TET C44 69 1.940 2.416 0.380 - 2TET H20 70 1.764 2.428 0.083 - 2TET H21 71 2.008 2.419 0.000 - 2TET H22 72 2.426 2.649 -0.077 - 2TET H23 73 2.822 2.496 0.022 - 2TET H24 74 2.722 2.360 0.073 - 2TET H25 75 2.739 2.508 0.174 - 2TET H26 76 2.536 2.347 0.196 - 2TET H27 77 2.319 2.321 0.272 - 2TET H28 78 2.250 2.663 -0.222 - 2TET H29 79 2.081 2.819 -0.328 - 2TET H30 80 1.894 2.887 -0.209 - 2TET H31 81 2.052 2.688 0.154 - 2TET H32 82 1.814 2.768 0.144 - 2TET H33 83 1.711 2.930 -0.080 - 2TET H34 84 1.948 2.990 0.195 - 2TET H35 85 1.776 3.021 0.189 - 2TET H36 86 1.890 3.060 0.058 - 2TET H37 87 2.152 2.451 0.396 - 2TET H38 88 1.927 2.396 0.485 - 3TET C45 89 1.631 2.748 -0.032 - 3TET O5 90 1.629 2.649 0.038 - 3TET C46 91 1.525 2.765 -0.135 - 3TET C47 92 1.422 2.667 -0.151 - 3TET C48 93 1.307 2.695 -0.234 - 3TET C49 94 1.299 2.814 -0.307 - 3TET C50 95 1.189 2.845 -0.399 - 3TET C51 96 1.200 2.893 -0.532 - 3TET C52 97 1.082 2.929 -0.600 - 3TET C53 98 0.954 2.919 -0.544 - 3TET O6 99 0.853 2.956 -0.630 - 3TET C54 100 0.725 2.977 -0.569 - 3TET C55 101 0.937 2.858 -0.424 - 3TET C56 102 1.056 2.825 -0.350 - 3TET C57 103 1.327 2.893 -0.601 - 3TET C58 104 1.411 2.779 -0.590 - 3TET C59 105 1.543 2.784 -0.633 - 3TET C60 106 1.587 2.897 -0.704 - 3TET C61 107 1.502 3.007 -0.727 - 3TET C62 108 1.376 3.003 -0.672 - 3TET C63 109 1.545 3.124 -0.811 - 3TET N3 110 1.536 3.247 -0.729 - 3TET C64 111 1.451 3.143 -0.933 - 3TET C65 112 1.410 2.909 -0.296 - 3TET C66 113 1.513 2.885 -0.204 - 3TET H39 114 1.423 2.569 -0.104 - 3TET H40 115 1.231 2.618 -0.245 - 3TET H41 116 1.082 2.951 -0.706 - 3TET H42 117 0.666 3.035 -0.640 - 3TET H43 118 0.742 3.044 -0.484 - 3TET H44 119 0.679 2.884 -0.536 - 3TET H45 120 0.840 2.833 -0.385 - 3TET H46 121 1.043 2.775 -0.254 - 3TET H47 122 1.373 2.688 -0.543 - 3TET H48 123 1.598 2.691 -0.622 - 3TET H49 124 1.688 2.893 -0.744 - 3TET H50 125 1.310 3.087 -0.694 - 3TET H51 126 1.645 3.107 -0.850 - 3TET H52 127 1.440 3.270 -0.703 - 3TET H53 128 1.483 3.233 -0.985 - 3TET H54 129 1.348 3.159 -0.897 - 3TET H55 130 1.444 3.050 -0.991 - 3TET H56 131 1.406 3.000 -0.354 - 3TET H57 132 1.583 2.968 -0.197 - 4TET C67 133 1.633 3.311 -0.663 - 4TET O7 134 1.744 3.285 -0.705 - 4TET C68 135 1.606 3.388 -0.536 - 4TET C69 136 1.687 3.491 -0.495 - 4TET C70 137 1.664 3.553 -0.373 - 4TET C71 138 1.568 3.514 -0.277 - 4TET C72 139 1.552 3.584 -0.151 - 4TET C73 140 1.428 3.630 -0.106 - 4TET C74 141 1.430 3.699 0.018 - 4TET C75 142 1.544 3.720 0.096 - 4TET O8 143 1.530 3.788 0.219 - 4TET C76 144 1.593 3.913 0.223 - 4TET C77 145 1.665 3.666 0.049 - 4TET C78 146 1.668 3.601 -0.075 - 4TET C79 147 1.300 3.621 -0.180 - 4TET C80 148 1.186 3.572 -0.115 - 4TET C81 149 1.067 3.554 -0.180 - 4TET C82 150 1.062 3.585 -0.312 - 4TET C83 151 1.175 3.627 -0.385 - 4TET C84 152 1.295 3.644 -0.319 - 4TET C85 153 1.165 3.644 -0.537 - 4TET N4 154 1.228 3.522 -0.587 - 4TET C86 155 1.239 3.765 -0.600 - 4TET C87 156 1.489 3.408 -0.320 - 4TET C88 157 1.506 3.352 -0.448 - 4TET H58 158 1.770 3.521 -0.559 - 4TET H59 159 1.728 3.639 -0.355 - 4TET H60 160 1.337 3.742 0.055 - 4TET H61 161 1.549 3.993 0.162 - 4TET H62 162 1.699 3.895 0.201 - 4TET H63 163 1.591 3.948 0.327 - 4TET H64 164 1.757 3.664 0.106 - 4TET H65 165 1.765 3.558 -0.098 - 4TET H66 166 1.183 3.541 -0.010 - 4TET H67 167 0.977 3.516 -0.133 - 4TET H68 168 0.973 3.560 -0.370 - 4TET H69 169 1.385 3.675 -0.371 - 4TET H70 170 1.060 3.649 -0.565 - 4TET H71 171 1.321 3.496 -0.551 - 4TET H72 172 1.235 3.762 -0.709 - 4TET H73 173 1.345 3.774 -0.573 - 4TET H74 174 1.192 3.856 -0.560 - 4TET H75 175 1.420 3.356 -0.254 - 4TET H76 176 1.431 3.280 -0.477 - 5CAP C89 177 0.668 2.781 0.777 - 5CAP O9 178 0.749 2.827 0.667 - 5CAP H77 179 0.639 2.864 0.843 - 5CAP H78 180 0.724 2.704 0.832 - 5CAP H79 181 0.579 2.738 0.729 - 6CAP C90 182 0.977 3.216 -0.747 - 6CAP C91 183 0.979 3.359 -0.804 - 6CAP C92 184 0.828 3.409 -0.807 - 6CAP C93 185 1.032 3.361 -0.954 - 6CAP O10 186 1.044 3.458 -0.717 - 6CAP C94 187 1.167 3.432 -0.669 - 6CAP O11 188 1.253 3.351 -0.712 - 6CAP H80 189 0.959 3.212 -0.638 - 6CAP H81 190 1.069 3.160 -0.764 - 6CAP H82 191 0.899 3.156 -0.795 - 6CAP H83 192 0.760 3.348 -0.868 - 6CAP H84 193 0.828 3.509 -0.852 - 6CAP H85 194 0.789 3.417 -0.705 - 6CAP H86 195 0.970 3.293 -1.013 - 6CAP H87 196 1.038 3.461 -0.998 - 6CAP H88 197 1.132 3.316 -0.959 - 4.35828 4.35828 4.35828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192800.0 - 197 - 1TET C1 1 1.517 2.398 0.748 - 1TET O1 2 1.455 2.340 0.839 - 1TET C2 3 1.458 2.411 0.614 - 1TET C3 4 1.506 2.498 0.506 - 1TET C4 5 1.449 2.502 0.380 - 1TET C5 6 1.341 2.411 0.353 - 1TET C6 7 1.275 2.391 0.230 - 1TET C7 8 1.342 2.361 0.107 - 1TET C8 9 1.270 2.361 -0.018 - 1TET C9 10 1.135 2.380 -0.028 - 1TET O2 11 1.078 2.373 -0.148 - 1TET C10 12 0.939 2.393 -0.170 - 1TET C11 13 1.068 2.414 0.100 - 1TET C12 14 1.138 2.427 0.218 - 1TET C13 15 1.488 2.334 0.105 - 1TET C14 16 1.552 2.239 0.188 - 1TET C15 17 1.690 2.215 0.190 - 1TET C16 18 1.762 2.282 0.094 - 1TET C17 19 1.709 2.385 0.012 - 1TET C18 20 1.568 2.407 0.020 - 1TET C19 21 1.800 2.463 -0.073 - 1TET N1 22 1.775 2.608 -0.075 - 1TET C20 23 1.787 2.416 -0.218 - 1TET C21 24 1.289 2.328 0.455 - 1TET C22 25 1.345 2.330 0.583 - 1TET H1 26 1.592 2.561 0.527 - 1TET H2 27 1.492 2.554 0.295 - 1TET H3 28 1.321 2.345 -0.113 - 1TET H4 29 0.934 2.421 -0.276 - 1TET H5 30 0.894 2.479 -0.118 - 1TET H6 31 0.876 2.309 -0.142 - 1TET H7 32 0.962 2.434 0.095 - 1TET H8 33 1.090 2.467 0.307 - 1TET H9 34 1.493 2.188 0.264 - 1TET H10 35 1.738 2.134 0.244 - 1TET H11 36 1.868 2.265 0.077 - 1TET H12 37 1.533 2.491 -0.039 - 1TET H13 38 1.902 2.449 -0.037 - 1TET H14 39 1.741 2.651 -0.161 - 1TET H15 40 1.858 2.470 -0.281 - 1TET H16 41 1.687 2.436 -0.256 - 1TET H17 42 1.811 2.310 -0.229 - 1TET H18 43 1.208 2.261 0.429 - 1TET H19 44 1.316 2.260 0.661 - 2TET C23 45 1.837 2.687 0.017 - 2TET O3 46 1.901 2.645 0.110 - 2TET C24 47 1.810 2.830 0.016 - 2TET C25 48 1.912 2.917 0.059 - 2TET C26 49 1.895 3.053 0.056 - 2TET C27 50 1.769 3.114 0.023 - 2TET C28 51 1.751 3.259 0.030 - 2TET C29 52 1.647 3.319 0.104 - 2TET C30 53 1.643 3.459 0.109 - 2TET C31 54 1.726 3.539 0.042 - 2TET O4 55 1.723 3.674 0.077 - 2TET C32 56 1.818 3.762 0.015 - 2TET C33 57 1.818 3.473 -0.041 - 2TET C34 58 1.821 3.338 -0.053 - 2TET C35 59 1.564 3.254 0.192 - 2TET C36 60 1.610 3.163 0.288 - 2TET C37 61 1.514 3.099 0.376 - 2TET C38 62 1.379 3.125 0.356 - 2TET C39 63 1.337 3.214 0.264 - 2TET C40 64 1.428 3.278 0.185 - 2TET C41 65 1.187 3.245 0.257 - 2TET N2 66 1.141 3.231 0.123 - 2TET C42 67 1.160 3.385 0.312 - 2TET C43 68 1.670 3.026 -0.022 - 2TET C44 69 1.687 2.885 -0.026 - 2TET H20 70 2.011 2.880 0.089 - 2TET H21 71 1.975 3.118 0.092 - 2TET H22 72 1.571 3.502 0.179 - 2TET H23 73 1.789 3.865 0.038 - 2TET H24 74 1.833 3.751 -0.093 - 2TET H25 75 1.918 3.742 0.057 - 2TET H26 76 1.898 3.521 -0.098 - 2TET H27 77 1.884 3.293 -0.130 - 2TET H28 78 1.717 3.144 0.296 - 2TET H29 79 1.549 3.033 0.454 - 2TET H30 80 1.311 3.076 0.425 - 2TET H31 81 1.390 3.352 0.114 - 2TET H32 82 1.136 3.170 0.318 - 2TET H33 83 1.198 3.260 0.043 - 2TET H34 84 1.174 3.394 0.420 - 2TET H35 85 1.061 3.424 0.288 - 2TET H36 86 1.237 3.454 0.273 - 2TET H37 87 1.576 3.067 -0.056 - 2TET H38 88 1.611 2.821 -0.070 - 3TET C45 89 1.008 3.204 0.085 - 3TET O5 90 0.917 3.196 0.174 - 3TET C46 91 0.974 3.164 -0.049 - 3TET C47 92 0.846 3.126 -0.091 - 3TET C48 93 0.817 3.081 -0.223 - 3TET C49 94 0.924 3.069 -0.313 - 3TET C50 95 0.908 3.017 -0.449 - 3TET C51 96 0.978 2.904 -0.501 - 3TET C52 97 0.951 2.869 -0.635 - 3TET C53 98 0.858 2.941 -0.711 - 3TET O6 99 0.840 2.897 -0.841 - 3TET C54 100 0.857 3.001 -0.941 - 3TET C55 101 0.791 3.047 -0.648 - 3TET C56 102 0.807 3.078 -0.518 - 3TET C57 103 1.086 2.833 -0.425 - 3TET C58 104 1.065 2.784 -0.296 - 3TET C59 105 1.172 2.707 -0.233 - 3TET C60 106 1.290 2.688 -0.309 - 3TET C61 107 1.310 2.727 -0.442 - 3TET C62 108 1.208 2.803 -0.494 - 3TET C63 109 1.445 2.695 -0.502 - 3TET N3 110 1.532 2.810 -0.500 - 3TET C64 111 1.435 2.666 -0.650 - 3TET C65 112 1.053 3.117 -0.278 - 3TET C66 113 1.073 3.167 -0.146 - 3TET H39 114 0.762 3.122 -0.024 - 3TET H40 115 0.718 3.040 -0.242 - 3TET H41 116 0.992 2.796 -0.704 - 3TET H42 117 0.935 3.069 -0.906 - 3TET H43 118 0.759 3.049 -0.951 - 3TET H44 119 0.884 2.950 -1.033 - 3TET H45 120 0.717 3.097 -0.709 - 3TET H46 121 0.749 3.160 -0.479 - 3TET H47 122 0.967 2.793 -0.249 - 3TET H48 123 1.166 2.669 -0.131 - 3TET H49 124 1.372 2.633 -0.262 - 3TET H50 125 1.213 2.848 -0.592 - 3TET H51 126 1.491 2.609 -0.453 - 3TET H52 127 1.512 2.890 -0.561 - 3TET H53 128 1.539 2.639 -0.674 - 3TET H54 129 1.413 2.758 -0.705 - 3TET H55 130 1.360 2.591 -0.679 - 3TET H56 131 1.142 3.116 -0.338 - 3TET H57 132 1.173 3.202 -0.121 - 4TET C67 133 1.631 2.837 -0.408 - 4TET O7 134 1.639 2.751 -0.321 - 4TET C68 135 1.720 2.945 -0.433 - 4TET C69 136 1.705 3.034 -0.535 - 4TET C70 137 1.788 3.150 -0.545 - 4TET C71 138 1.885 3.177 -0.446 - 4TET C72 139 1.967 3.300 -0.453 - 4TET C73 140 1.906 3.423 -0.499 - 4TET C74 141 1.994 3.531 -0.532 - 4TET C75 142 2.135 3.522 -0.536 - 4TET O8 143 2.224 3.616 -0.576 - 4TET C76 144 2.357 3.632 -0.527 - 4TET C77 145 2.192 3.397 -0.494 - 4TET C78 146 2.106 3.290 -0.453 - 4TET C79 147 1.760 3.451 -0.511 - 4TET C80 148 1.708 3.505 -0.631 - 4TET C81 149 1.569 3.536 -0.637 - 4TET C82 150 1.494 3.496 -0.526 - 4TET C83 151 1.544 3.443 -0.411 - 4TET C84 152 1.681 3.422 -0.397 - 4TET C85 153 1.452 3.395 -0.297 - 4TET N4 154 1.478 3.475 -0.185 - 4TET C86 155 1.476 3.248 -0.262 - 4TET C87 156 1.904 3.079 -0.347 - 4TET C88 157 1.826 2.966 -0.343 - 4TET H58 158 1.634 3.017 -0.616 - 4TET H59 159 1.774 3.212 -0.634 - 4TET H60 160 1.958 3.631 -0.551 - 4TET H61 161 2.397 3.731 -0.556 - 4TET H62 162 2.420 3.553 -0.568 - 4TET H63 163 2.353 3.623 -0.418 - 4TET H64 164 2.296 3.367 -0.503 - 4TET H65 165 2.142 3.189 -0.433 - 4TET H66 166 1.769 3.532 -0.717 - 4TET H67 167 1.528 3.581 -0.727 - 4TET H68 168 1.385 3.496 -0.528 - 4TET H69 169 1.734 3.381 -0.311 - 4TET H70 170 1.347 3.408 -0.327 - 4TET H71 171 1.574 3.503 -0.165 - 4TET H72 172 1.480 3.191 -0.354 - 4TET H73 173 1.390 3.218 -0.201 - 4TET H74 174 1.569 3.235 -0.204 - 4TET H75 175 1.971 3.108 -0.267 - 4TET H76 176 1.853 2.895 -0.264 - 5CAP C89 177 1.700 2.445 0.894 - 5CAP O9 178 1.643 2.449 0.760 - 5CAP H77 179 1.680 2.536 0.950 - 5CAP H78 180 1.809 2.447 0.889 - 5CAP H79 181 1.668 2.356 0.949 - 6CAP C90 182 1.253 3.731 0.086 - 6CAP C91 183 1.342 3.777 -0.034 - 6CAP C92 184 1.442 3.883 0.010 - 6CAP C93 185 1.259 3.826 -0.155 - 6CAP O10 186 1.427 3.671 -0.078 - 6CAP C94 187 1.382 3.559 -0.131 - 6CAP O11 188 1.272 3.514 -0.131 - 6CAP H80 189 1.183 3.653 0.054 - 6CAP H81 190 1.197 3.822 0.113 - 6CAP H82 191 1.317 3.690 0.165 - 6CAP H83 192 1.501 3.914 -0.077 - 6CAP H84 193 1.512 3.847 0.086 - 6CAP H85 194 1.397 3.973 0.052 - 6CAP H86 195 1.181 3.753 -0.178 - 6CAP H87 196 1.215 3.925 -0.138 - 6CAP H88 197 1.333 3.827 -0.234 - 4.32577 4.32577 4.32577 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196400.0 - 197 - 1TET C1 1 1.072 2.512 0.527 - 1TET O1 2 1.012 2.429 0.601 - 1TET C2 3 1.069 2.487 0.382 - 1TET C3 4 1.174 2.538 0.303 - 1TET C4 5 1.188 2.513 0.170 - 1TET C5 6 1.098 2.423 0.113 - 1TET C6 7 1.126 2.386 -0.030 - 1TET C7 8 1.251 2.343 -0.084 - 1TET C8 9 1.262 2.324 -0.224 - 1TET C9 10 1.147 2.321 -0.303 - 1TET O2 11 1.167 2.289 -0.439 - 1TET C10 12 1.048 2.275 -0.518 - 1TET C11 13 1.023 2.357 -0.251 - 1TET C12 14 1.011 2.391 -0.116 - 1TET C13 15 1.369 2.328 -0.004 - 1TET C14 16 1.376 2.253 0.118 - 1TET C15 17 1.491 2.239 0.186 - 1TET C16 18 1.609 2.295 0.135 - 1TET C17 19 1.605 2.377 0.019 - 1TET C18 20 1.487 2.389 -0.051 - 1TET C19 21 1.741 2.435 -0.022 - 1TET N1 22 1.737 2.574 0.013 - 1TET C20 23 1.777 2.416 -0.175 - 1TET C21 24 0.984 2.372 0.186 - 1TET C22 25 0.970 2.409 0.321 - 1TET H1 26 1.243 2.610 0.347 - 1TET H2 27 1.265 2.551 0.103 - 1TET H3 28 1.358 2.306 -0.273 - 1TET H4 29 0.986 2.192 -0.484 - 1TET H5 30 1.086 2.248 -0.618 - 1TET H6 31 0.986 2.364 -0.525 - 1TET H7 32 0.930 2.362 -0.307 - 1TET H8 33 0.916 2.428 -0.080 - 1TET H9 34 1.284 2.208 0.153 - 1TET H10 35 1.507 2.183 0.278 - 1TET H11 36 1.703 2.266 0.181 - 1TET H12 37 1.485 2.448 -0.142 - 1TET H13 38 1.820 2.380 0.030 - 1TET H14 39 1.674 2.628 -0.046 - 1TET H15 40 1.725 2.485 -0.243 - 1TET H16 41 1.770 2.310 -0.197 - 1TET H17 42 1.880 2.443 -0.196 - 1TET H18 43 0.911 2.303 0.145 - 1TET H19 44 0.886 2.375 0.381 - 2TET C23 45 1.855 2.642 0.046 - 2TET O3 46 1.953 2.576 0.077 - 2TET C24 47 1.867 2.788 0.039 - 2TET C25 48 1.992 2.850 0.034 - 2TET C26 49 1.999 2.987 0.018 - 2TET C27 50 1.881 3.064 0.010 - 2TET C28 51 1.884 3.209 -0.026 - 2TET C29 52 1.822 3.310 0.047 - 2TET C30 53 1.831 3.445 0.006 - 2TET C31 54 1.895 3.483 -0.108 - 2TET O4 55 1.888 3.613 -0.139 - 2TET C32 56 1.913 3.653 -0.276 - 2TET C33 57 1.960 3.382 -0.181 - 2TET C34 58 1.959 3.247 -0.137 - 2TET C35 59 1.748 3.291 0.178 - 2TET C36 60 1.796 3.215 0.278 - 2TET C37 61 1.730 3.201 0.402 - 2TET C38 62 1.615 3.271 0.431 - 2TET C39 63 1.566 3.350 0.327 - 2TET C40 64 1.624 3.354 0.207 - 2TET C41 65 1.438 3.429 0.346 - 2TET N2 66 1.345 3.392 0.239 - 2TET C42 67 1.476 3.574 0.348 - 2TET C43 68 1.757 3.002 0.018 - 2TET C44 69 1.748 2.863 0.029 - 2TET H20 70 2.084 2.794 0.039 - 2TET H21 71 2.096 3.032 -0.000 - 2TET H22 72 1.796 3.522 0.072 - 2TET H23 73 1.902 3.761 -0.286 - 2TET H24 74 1.851 3.596 -0.345 - 2TET H25 75 2.019 3.641 -0.301 - 2TET H26 76 2.011 3.404 -0.275 - 2TET H27 77 2.000 3.165 -0.192 - 2TET H28 78 1.883 3.153 0.262 - 2TET H29 79 1.773 3.136 0.478 - 2TET H30 80 1.562 3.261 0.525 - 2TET H31 81 1.585 3.420 0.131 - 2TET H32 82 1.403 3.401 0.446 - 2TET H33 83 1.375 3.426 0.148 - 2TET H34 84 1.543 3.595 0.433 - 2TET H35 85 1.385 3.631 0.365 - 2TET H36 86 1.532 3.608 0.261 - 2TET H37 87 1.665 3.060 0.020 - 2TET H38 88 1.656 2.806 0.028 - 3TET C45 89 1.216 3.351 0.258 - 3TET O5 90 1.178 3.328 0.369 - 3TET C46 91 1.132 3.305 0.146 - 3TET C47 92 0.996 3.281 0.149 - 3TET C48 93 0.928 3.223 0.044 - 3TET C49 94 0.993 3.191 -0.075 - 3TET C50 95 0.921 3.136 -0.187 - 3TET C51 96 0.970 3.022 -0.258 - 3TET C52 97 0.899 2.976 -0.376 - 3TET C53 98 0.787 3.045 -0.429 - 3TET O6 99 0.736 2.990 -0.541 - 3TET C54 100 0.618 3.049 -0.593 - 3TET C55 101 0.736 3.155 -0.354 - 3TET C56 102 0.810 3.198 -0.240 - 3TET C57 103 1.078 2.930 -0.219 - 3TET C58 104 1.092 2.902 -0.079 - 3TET C59 105 1.183 2.803 -0.041 - 3TET C60 106 1.268 2.743 -0.130 - 3TET C61 107 1.257 2.766 -0.266 - 3TET C62 108 1.162 2.861 -0.308 - 3TET C63 109 1.334 2.683 -0.364 - 3TET N3 110 1.444 2.762 -0.424 - 3TET C64 111 1.247 2.621 -0.469 - 3TET C65 112 1.131 3.222 -0.087 - 3TET C66 113 1.201 3.276 0.023 - 3TET H39 114 0.939 3.307 0.238 - 3TET H40 115 0.826 3.189 0.056 - 3TET H41 116 0.929 2.885 -0.428 - 3TET H42 117 0.567 2.968 -0.646 - 3TET H43 118 0.641 3.131 -0.662 - 3TET H44 119 0.554 3.086 -0.512 - 3TET H45 120 0.647 3.212 -0.384 - 3TET H46 121 0.777 3.286 -0.185 - 3TET H47 122 1.028 2.957 -0.012 - 3TET H48 123 1.189 2.792 0.066 - 3TET H49 124 1.338 2.667 -0.094 - 3TET H50 125 1.156 2.863 -0.417 - 3TET H51 126 1.379 2.602 -0.307 - 3TET H52 127 1.421 2.835 -0.492 - 3TET H53 128 1.292 2.536 -0.522 - 3TET H54 129 1.211 2.697 -0.537 - 3TET H55 130 1.163 2.572 -0.418 - 3TET H56 131 1.178 3.187 -0.179 - 3TET H57 132 1.309 3.280 0.018 - 4TET C67 133 1.567 2.769 -0.358 - 4TET O7 134 1.599 2.710 -0.253 - 4TET C68 135 1.671 2.865 -0.403 - 4TET C69 136 1.646 2.955 -0.510 - 4TET C70 137 1.737 3.060 -0.538 - 4TET C71 138 1.854 3.072 -0.471 - 4TET C72 139 1.940 3.177 -0.500 - 4TET C73 140 1.899 3.315 -0.518 - 4TET C74 141 1.997 3.411 -0.565 - 4TET C75 142 2.134 3.374 -0.575 - 4TET O8 143 2.227 3.469 -0.613 - 4TET C76 144 2.343 3.434 -0.686 - 4TET C77 145 2.165 3.243 -0.540 - 4TET C78 146 2.073 3.146 -0.510 - 4TET C79 147 1.764 3.367 -0.508 - 4TET C80 148 1.692 3.417 -0.614 - 4TET C81 149 1.559 3.464 -0.602 - 4TET C82 150 1.493 3.450 -0.477 - 4TET C83 151 1.560 3.382 -0.376 - 4TET C84 152 1.693 3.346 -0.383 - 4TET C85 153 1.484 3.340 -0.251 - 4TET N4 154 1.540 3.411 -0.143 - 4TET C86 155 1.491 3.194 -0.223 - 4TET C87 156 1.887 2.981 -0.371 - 4TET C88 157 1.795 2.879 -0.336 - 4TET H58 158 1.551 2.951 -0.561 - 4TET H59 159 1.713 3.129 -0.617 - 4TET H60 160 1.971 3.513 -0.593 - 4TET H61 161 2.357 3.505 -0.767 - 4TET H62 162 2.343 3.330 -0.720 - 4TET H63 163 2.431 3.447 -0.623 - 4TET H64 164 2.266 3.204 -0.547 - 4TET H65 165 2.117 3.047 -0.502 - 4TET H66 166 1.745 3.429 -0.707 - 4TET H67 167 1.500 3.503 -0.684 - 4TET H68 168 1.390 3.481 -0.466 - 4TET H69 169 1.745 3.298 -0.300 - 4TET H70 170 1.378 3.362 -0.266 - 4TET H71 171 1.637 3.396 -0.114 - 4TET H72 172 1.411 3.167 -0.155 - 4TET H73 173 1.591 3.161 -0.189 - 4TET H74 174 1.470 3.144 -0.317 - 4TET H75 175 1.980 2.988 -0.317 - 4TET H76 176 1.826 2.814 -0.256 - 5CAP C89 177 1.135 2.643 0.715 - 5CAP O9 178 1.134 2.628 0.572 - 5CAP H77 179 1.041 2.664 0.766 - 5CAP H78 180 1.209 2.720 0.737 - 5CAP H79 181 1.172 2.550 0.758 - 6CAP C90 182 1.653 3.810 0.034 - 6CAP C91 183 1.538 3.750 -0.042 - 6CAP C92 184 1.556 3.793 -0.182 - 6CAP C93 185 1.407 3.800 0.020 - 6CAP O10 186 1.567 3.614 -0.039 - 6CAP C94 187 1.485 3.529 -0.101 - 6CAP O11 188 1.365 3.542 -0.112 - 6CAP H80 189 1.647 3.916 0.061 - 6CAP H81 190 1.744 3.800 -0.028 - 6CAP H82 191 1.670 3.760 0.129 - 6CAP H83 192 1.639 3.746 -0.234 - 6CAP H84 193 1.567 3.901 -0.190 - 6CAP H85 194 1.463 3.772 -0.236 - 6CAP H86 195 1.403 3.908 0.036 - 6CAP H87 196 1.330 3.767 -0.050 - 6CAP H88 197 1.387 3.756 0.118 - 4.31286 4.31286 4.31286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198000.0 - 197 - 1TET C1 1 0.664 2.786 0.688 - 1TET O1 2 0.657 2.851 0.582 - 1TET C2 3 0.745 2.660 0.677 - 1TET C3 4 0.773 2.606 0.550 - 1TET C4 5 0.844 2.487 0.529 - 1TET C5 6 0.898 2.418 0.646 - 1TET C6 7 0.981 2.302 0.650 - 1TET C7 8 1.085 2.280 0.552 - 1TET C8 9 1.158 2.161 0.550 - 1TET C9 10 1.131 2.052 0.633 - 1TET O2 11 1.186 1.927 0.630 - 1TET C10 12 1.316 1.914 0.570 - 1TET C11 13 1.027 2.081 0.733 - 1TET C12 14 0.966 2.201 0.746 - 1TET C13 15 1.129 2.399 0.468 - 1TET C14 16 1.153 2.526 0.530 - 1TET C15 17 1.205 2.626 0.452 - 1TET C16 18 1.235 2.612 0.316 - 1TET C17 19 1.209 2.489 0.254 - 1TET C18 20 1.156 2.385 0.337 - 1TET C19 21 1.243 2.468 0.107 - 1TET N1 22 1.383 2.480 0.084 - 1TET C20 23 1.171 2.569 0.020 - 1TET C21 24 0.867 2.474 0.773 - 1TET C22 25 0.800 2.597 0.790 - 1TET H1 26 0.743 2.652 0.457 - 1TET H2 27 0.879 2.453 0.433 - 1TET H3 28 1.226 2.146 0.465 - 1TET H4 29 1.383 1.999 0.585 - 1TET H5 30 1.303 1.899 0.462 - 1TET H6 31 1.365 1.823 0.603 - 1TET H7 32 1.009 1.999 0.800 - 1TET H8 33 0.882 2.206 0.815 - 1TET H9 34 1.144 2.543 0.636 - 1TET H10 35 1.218 2.721 0.504 - 1TET H11 36 1.282 2.694 0.261 - 1TET H12 37 1.146 2.286 0.295 - 1TET H13 38 1.209 2.371 0.071 - 1TET H14 39 1.432 2.569 0.097 - 1TET H15 40 1.193 2.549 -0.084 - 1TET H16 41 1.210 2.670 0.033 - 1TET H17 42 1.065 2.570 0.045 - 1TET H18 43 0.912 2.417 0.854 - 1TET H19 44 0.787 2.641 0.888 - 2TET C23 45 1.468 2.375 0.054 - 2TET O3 46 1.422 2.261 0.054 - 2TET C24 47 1.606 2.394 0.013 - 2TET C25 48 1.637 2.503 -0.069 - 2TET C26 49 1.771 2.529 -0.105 - 2TET C27 50 1.869 2.442 -0.061 - 2TET C28 51 2.006 2.473 -0.093 - 2TET C29 52 2.070 2.591 -0.059 - 2TET C30 53 2.207 2.607 -0.090 - 2TET C31 54 2.277 2.506 -0.148 - 2TET O4 55 2.408 2.547 -0.174 - 2TET C32 56 2.496 2.450 -0.228 - 2TET C33 57 2.217 2.390 -0.182 - 2TET C34 58 2.086 2.366 -0.147 - 2TET C35 59 1.994 2.708 -0.004 - 2TET C36 60 2.006 2.832 -0.075 - 2TET C37 61 1.940 2.949 -0.029 - 2TET C38 62 1.859 2.942 0.081 - 2TET C39 63 1.846 2.821 0.152 - 2TET C40 64 1.921 2.703 0.109 - 2TET C41 65 1.760 2.807 0.272 - 2TET N2 66 1.649 2.907 0.253 - 2TET C42 67 1.842 2.842 0.401 - 2TET C43 68 1.838 2.321 0.008 - 2TET C44 69 1.704 2.295 0.048 - 2TET H20 70 1.564 2.578 -0.093 - 2TET H21 71 1.796 2.615 -0.166 - 2TET H22 72 2.257 2.700 -0.062 - 2TET H23 73 2.601 2.479 -0.225 - 2TET H24 74 2.478 2.425 -0.333 - 2TET H25 75 2.490 2.359 -0.167 - 2TET H26 76 2.281 2.316 -0.230 - 2TET H27 77 2.046 2.268 -0.172 - 2TET H28 78 2.075 2.829 -0.158 - 2TET H29 79 1.944 3.044 -0.080 - 2TET H30 80 1.808 3.032 0.114 - 2TET H31 81 1.896 2.611 0.161 - 2TET H32 82 1.726 2.703 0.279 - 2TET H33 83 1.642 2.979 0.325 - 2TET H34 84 1.921 2.768 0.411 - 2TET H35 85 1.785 2.853 0.494 - 2TET H36 86 1.895 2.937 0.388 - 2TET H37 87 1.921 2.257 0.035 - 2TET H38 88 1.672 2.215 0.114 - 3TET C45 89 1.534 2.867 0.189 - 3TET O5 90 1.524 2.751 0.152 - 3TET C46 91 1.429 2.972 0.167 - 3TET C47 92 1.428 3.098 0.229 - 3TET C48 93 1.339 3.198 0.193 - 3TET C49 94 1.241 3.167 0.096 - 3TET C50 95 1.141 3.266 0.059 - 3TET C51 96 1.144 3.321 -0.074 - 3TET C52 97 1.046 3.420 -0.104 - 3TET C53 98 0.942 3.450 -0.014 - 3TET O6 99 0.850 3.552 -0.052 - 3TET C54 100 0.719 3.541 0.004 - 3TET C55 101 0.937 3.380 0.108 - 3TET C56 102 1.046 3.298 0.143 - 3TET C57 103 1.245 3.280 -0.170 - 3TET C58 104 1.209 3.200 -0.277 - 3TET C59 105 1.300 3.149 -0.366 - 3TET C60 106 1.437 3.188 -0.353 - 3TET C61 107 1.479 3.264 -0.240 - 3TET C62 108 1.377 3.315 -0.156 - 3TET C63 109 1.618 3.324 -0.234 - 3TET N3 110 1.624 3.431 -0.332 - 3TET C64 111 1.723 3.217 -0.251 - 3TET C65 112 1.250 3.045 0.029 - 3TET C66 113 1.338 2.943 0.067 - 3TET H39 114 1.502 3.121 0.304 - 3TET H40 115 1.330 3.296 0.237 - 3TET H41 116 1.040 3.473 -0.198 - 3TET H42 117 0.651 3.605 -0.054 - 3TET H43 118 0.718 3.578 0.108 - 3TET H44 119 0.677 3.440 -0.008 - 3TET H45 120 0.863 3.399 0.185 - 3TET H46 121 1.039 3.259 0.244 - 3TET H47 122 1.106 3.167 -0.286 - 3TET H48 123 1.265 3.086 -0.447 - 3TET H49 124 1.505 3.159 -0.432 - 3TET H50 125 1.403 3.380 -0.073 - 3TET H51 126 1.635 3.363 -0.133 - 3TET H52 127 1.575 3.416 -0.420 - 3TET H53 128 1.820 3.254 -0.217 - 3TET H54 129 1.719 3.178 -0.353 - 3TET H55 130 1.691 3.133 -0.188 - 3TET H56 131 1.185 3.026 -0.055 - 3TET H57 132 1.336 2.846 0.019 - 4TET C67 133 1.709 3.539 -0.324 - 4TET O7 134 1.791 3.541 -0.234 - 4TET C68 135 1.695 3.658 -0.422 - 4TET C69 136 1.808 3.726 -0.463 - 4TET C70 137 1.789 3.833 -0.545 - 4TET C71 138 1.660 3.872 -0.598 - 4TET C72 139 1.650 3.980 -0.694 - 4TET C73 140 1.589 3.971 -0.823 - 4TET C74 141 1.584 4.091 -0.902 - 4TET C75 142 1.629 4.213 -0.859 - 4TET O8 143 1.605 4.320 -0.946 - 4TET C76 144 1.622 4.452 -0.892 - 4TET C77 145 1.700 4.216 -0.736 - 4TET C78 146 1.699 4.105 -0.653 - 4TET C79 147 1.531 3.849 -0.882 - 4TET C80 148 1.405 3.851 -0.938 - 4TET C81 149 1.341 3.740 -0.990 - 4TET C82 150 1.411 3.617 -0.996 - 4TET C83 151 1.539 3.609 -0.936 - 4TET C84 152 1.599 3.722 -0.872 - 4TET C85 153 1.613 3.476 -0.928 - 4TET N4 154 1.611 3.431 -0.791 - 4TET C86 155 1.760 3.481 -0.973 - 4TET C87 156 1.550 3.795 -0.559 - 4TET C88 157 1.567 3.689 -0.467 - 4TET H58 158 1.908 3.699 -0.432 - 4TET H59 159 1.880 3.885 -0.575 - 4TET H60 160 1.540 4.089 -1.001 - 4TET H61 161 1.524 4.496 -0.869 - 4TET H62 162 1.665 4.518 -0.967 - 4TET H63 163 1.686 4.456 -0.804 - 4TET H64 164 1.769 4.293 -0.703 - 4TET H65 165 1.736 4.114 -0.552 - 4TET H66 166 1.348 3.942 -0.958 - 4TET H67 167 1.243 3.744 -1.037 - 4TET H68 168 1.360 3.541 -1.055 - 4TET H69 169 1.697 3.724 -0.828 - 4TET H70 170 1.562 3.405 -0.994 - 4TET H71 171 1.572 3.487 -0.715 - 4TET H72 172 1.802 3.382 -0.995 - 4TET H73 173 1.822 3.527 -0.897 - 4TET H74 174 1.777 3.543 -1.061 - 4TET H75 175 1.452 3.825 -0.594 - 4TET H76 176 1.483 3.636 -0.423 - 5CAP C89 177 0.555 2.950 0.823 - 5CAP O9 178 0.604 2.819 0.810 - 5CAP H77 179 0.631 3.029 0.835 - 5CAP H78 180 0.489 2.954 0.910 - 5CAP H79 181 0.486 2.969 0.741 - 6CAP C90 182 1.556 3.002 -0.789 - 6CAP C91 183 1.686 3.076 -0.815 - 6CAP C92 184 1.741 3.014 -0.938 - 6CAP C93 185 1.795 3.051 -0.705 - 6CAP O10 186 1.659 3.211 -0.846 - 6CAP C94 187 1.629 3.301 -0.752 - 6CAP O11 188 1.607 3.278 -0.631 - 6CAP H80 189 1.586 2.899 -0.767 - 6CAP H81 190 1.494 2.999 -0.879 - 6CAP H82 191 1.504 3.047 -0.703 - 6CAP H83 192 1.744 2.906 -0.927 - 6CAP H84 193 1.839 3.055 -0.962 - 6CAP H85 194 1.675 3.040 -1.023 - 6CAP H86 195 1.819 2.944 -0.701 - 6CAP H87 196 1.888 3.103 -0.730 - 6CAP H88 197 1.757 3.073 -0.605 - 4.32887 4.32887 4.32887 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198400.0 - 197 - 1TET C1 1 0.509 2.513 0.448 - 1TET O1 2 0.513 2.613 0.371 - 1TET C2 3 0.636 2.436 0.458 - 1TET C3 4 0.738 2.446 0.357 - 1TET C4 5 0.861 2.386 0.379 - 1TET C5 6 0.887 2.305 0.490 - 1TET C6 7 1.019 2.227 0.500 - 1TET C7 8 1.148 2.275 0.452 - 1TET C8 9 1.257 2.194 0.455 - 1TET C9 10 1.244 2.059 0.488 - 1TET O2 11 1.360 1.984 0.476 - 1TET C10 12 1.358 1.849 0.522 - 1TET C11 13 1.122 2.012 0.533 - 1TET C12 14 1.012 2.096 0.537 - 1TET C13 15 1.174 2.417 0.407 - 1TET C14 16 1.120 2.537 0.459 - 1TET C15 17 1.145 2.658 0.397 - 1TET C16 18 1.227 2.663 0.282 - 1TET C17 19 1.275 2.547 0.226 - 1TET C18 20 1.246 2.425 0.287 - 1TET C19 21 1.344 2.549 0.092 - 1TET N1 22 1.475 2.618 0.108 - 1TET C20 23 1.260 2.616 -0.015 - 1TET C21 24 0.788 2.289 0.581 - 1TET C22 25 0.669 2.360 0.571 - 1TET H1 26 0.713 2.505 0.269 - 1TET H2 27 0.941 2.384 0.305 - 1TET H3 28 1.360 2.228 0.445 - 1TET H4 29 1.323 1.839 0.624 - 1TET H5 30 1.461 1.821 0.499 - 1TET H6 31 1.289 1.791 0.459 - 1TET H7 32 1.097 1.911 0.565 - 1TET H8 33 0.917 2.058 0.571 - 1TET H9 34 1.060 2.538 0.549 - 1TET H10 35 1.099 2.747 0.438 - 1TET H11 36 1.247 2.754 0.225 - 1TET H12 37 1.276 2.335 0.236 - 1TET H13 38 1.363 2.446 0.061 - 1TET H14 39 1.479 2.719 0.096 - 1TET H15 40 1.292 2.583 -0.115 - 1TET H16 41 1.269 2.725 -0.008 - 1TET H17 42 1.158 2.578 -0.011 - 1TET H18 43 0.797 2.231 0.673 - 1TET H19 44 0.599 2.353 0.655 - 2TET C23 45 1.598 2.554 0.150 - 2TET O3 46 1.589 2.436 0.190 - 2TET C24 47 1.726 2.623 0.136 - 2TET C25 48 1.744 2.741 0.062 - 2TET C26 49 1.866 2.808 0.076 - 2TET C27 50 1.971 2.765 0.158 - 2TET C28 51 2.095 2.849 0.164 - 2TET C29 52 2.099 2.996 0.192 - 2TET C30 53 2.221 3.056 0.185 - 2TET C31 54 2.345 2.991 0.157 - 2TET O4 55 2.464 3.059 0.144 - 2TET C32 56 2.543 3.042 0.024 - 2TET C33 57 2.333 2.850 0.138 - 2TET C34 58 2.214 2.781 0.136 - 2TET C35 59 1.976 3.076 0.205 - 2TET C36 60 1.968 3.204 0.144 - 2TET C37 61 1.867 3.296 0.180 - 2TET C38 62 1.758 3.254 0.250 - 2TET C39 63 1.753 3.121 0.298 - 2TET C40 64 1.865 3.034 0.278 - 2TET C41 65 1.626 3.073 0.371 - 2TET N2 66 1.503 3.106 0.303 - 2TET C42 67 1.629 3.144 0.509 - 2TET C43 68 1.956 2.642 0.223 - 2TET C44 69 1.835 2.569 0.209 - 2TET H20 70 1.662 2.778 0.002 - 2TET H21 71 1.894 2.898 0.022 - 2TET H22 72 2.223 3.164 0.190 - 2TET H23 73 2.577 2.938 0.020 - 2TET H24 74 2.629 3.109 0.025 - 2TET H25 75 2.482 3.062 -0.064 - 2TET H26 76 2.425 2.791 0.128 - 2TET H27 77 2.210 2.676 0.112 - 2TET H28 78 2.041 3.238 0.071 - 2TET H29 79 1.870 3.396 0.140 - 2TET H30 80 1.678 3.327 0.259 - 2TET H31 81 1.857 2.938 0.328 - 2TET H32 82 1.632 2.966 0.389 - 2TET H33 83 1.455 3.192 0.330 - 2TET H34 84 1.734 3.143 0.542 - 2TET H35 85 1.562 3.096 0.582 - 2TET H36 86 1.592 3.246 0.497 - 2TET H37 87 2.040 2.595 0.272 - 2TET H38 88 1.830 2.476 0.266 - 3TET C45 89 1.453 3.031 0.200 - 3TET O5 90 1.519 2.934 0.169 - 3TET C46 91 1.317 3.058 0.145 - 3TET C47 92 1.225 3.146 0.209 - 3TET C48 93 1.105 3.181 0.148 - 3TET C49 94 1.063 3.129 0.026 - 3TET C50 95 0.936 3.171 -0.040 - 3TET C51 96 0.912 3.215 -0.176 - 3TET C52 97 0.780 3.242 -0.218 - 3TET C53 98 0.670 3.226 -0.128 - 3TET O6 99 0.552 3.262 -0.185 - 3TET C54 100 0.437 3.191 -0.131 - 3TET C55 101 0.695 3.199 0.002 - 3TET C56 102 0.822 3.170 0.048 - 3TET C57 103 1.024 3.232 -0.272 - 3TET C58 104 1.015 3.191 -0.409 - 3TET C59 105 1.124 3.215 -0.486 - 3TET C60 106 1.238 3.272 -0.438 - 3TET C61 107 1.246 3.321 -0.303 - 3TET C62 108 1.140 3.300 -0.218 - 3TET C63 109 1.374 3.405 -0.250 - 3TET N3 110 1.456 3.454 -0.357 - 3TET C64 111 1.451 3.308 -0.162 - 3TET C65 112 1.156 3.041 -0.038 - 3TET C66 113 1.280 3.003 0.023 - 3TET H39 114 1.244 3.190 0.307 - 3TET H40 115 1.034 3.247 0.197 - 3TET H41 116 0.766 3.285 -0.316 - 3TET H42 117 0.389 3.251 -0.054 - 3TET H43 118 0.464 3.093 -0.092 - 3TET H44 119 0.369 3.183 -0.216 - 3TET H45 120 0.616 3.197 0.077 - 3TET H46 121 0.841 3.147 0.152 - 3TET H47 122 0.924 3.150 -0.451 - 3TET H48 123 1.111 3.194 -0.592 - 3TET H49 124 1.324 3.297 -0.499 - 3TET H50 125 1.148 3.341 -0.118 - 3TET H51 126 1.345 3.492 -0.189 - 3TET H52 127 1.478 3.392 -0.434 - 3TET H53 128 1.387 3.284 -0.076 - 3TET H54 129 1.539 3.359 -0.122 - 3TET H55 130 1.479 3.219 -0.217 - 3TET H56 131 1.123 2.990 -0.129 - 3TET H57 132 1.341 2.939 -0.039 - 4TET C67 133 1.536 3.566 -0.355 - 4TET O7 134 1.541 3.632 -0.250 - 4TET C68 135 1.629 3.609 -0.463 - 4TET C69 136 1.737 3.684 -0.440 - 4TET C70 137 1.821 3.719 -0.548 - 4TET C71 138 1.783 3.693 -0.677 - 4TET C72 139 1.866 3.745 -0.786 - 4TET C73 140 1.917 3.666 -0.895 - 4TET C74 141 1.991 3.730 -0.997 - 4TET C75 142 2.020 3.868 -0.998 - 4TET O8 143 2.088 3.916 -1.106 - 4TET C76 144 2.174 4.029 -1.086 - 4TET C77 145 1.976 3.943 -0.888 - 4TET C78 146 1.899 3.882 -0.785 - 4TET C79 147 1.910 3.518 -0.905 - 4TET C80 148 1.873 3.452 -1.023 - 4TET C81 149 1.868 3.314 -1.033 - 4TET C82 150 1.900 3.241 -0.917 - 4TET C83 151 1.921 3.306 -0.792 - 4TET C84 152 1.931 3.448 -0.788 - 4TET C85 153 1.936 3.225 -0.665 - 4TET N4 154 1.818 3.253 -0.585 - 4TET C86 155 2.058 3.268 -0.576 - 4TET C87 156 1.673 3.613 -0.702 - 4TET C88 157 1.596 3.569 -0.595 - 4TET H58 158 1.770 3.708 -0.340 - 4TET H59 159 1.906 3.784 -0.529 - 4TET H60 160 2.034 3.673 -1.077 - 4TET H61 161 2.256 4.029 -1.159 - 4TET H62 162 2.216 4.031 -0.984 - 4TET H63 163 2.121 4.123 -1.097 - 4TET H64 164 2.001 4.048 -0.880 - 4TET H65 165 1.869 3.944 -0.701 - 4TET H66 166 1.848 3.506 -1.114 - 4TET H67 167 1.846 3.272 -1.130 - 4TET H68 168 1.903 3.132 -0.924 - 4TET H69 169 1.962 3.497 -0.697 - 4TET H70 170 1.937 3.119 -0.692 - 4TET H71 171 1.828 3.317 -0.507 - 4TET H72 172 2.033 3.363 -0.528 - 4TET H73 173 2.146 3.290 -0.637 - 4TET H74 174 2.073 3.190 -0.502 - 4TET H75 175 1.636 3.593 -0.802 - 4TET H76 176 1.505 3.515 -0.617 - 5CAP C89 177 0.294 2.556 0.538 - 5CAP O9 178 0.399 2.466 0.516 - 5CAP H77 179 0.224 2.508 0.606 - 5CAP H78 180 0.239 2.585 0.448 - 5CAP H79 181 0.326 2.644 0.593 - 6CAP C90 182 1.471 3.260 -0.817 - 6CAP C91 183 1.540 3.125 -0.784 - 6CAP C92 184 1.557 3.048 -0.917 - 6CAP C93 185 1.443 3.035 -0.699 - 6CAP O10 186 1.670 3.131 -0.721 - 6CAP C94 187 1.689 3.209 -0.611 - 6CAP O11 188 1.596 3.257 -0.536 - 6CAP H80 189 1.423 3.304 -0.730 - 6CAP H81 190 1.393 3.249 -0.893 - 6CAP H82 191 1.549 3.330 -0.850 - 6CAP H83 192 1.461 3.024 -0.961 - 6CAP H84 193 1.601 2.950 -0.897 - 6CAP H85 194 1.624 3.094 -0.989 - 6CAP H86 195 1.343 3.040 -0.745 - 6CAP H87 196 1.467 2.929 -0.705 - 6CAP H88 197 1.430 3.068 -0.595 - 4.32727 4.32727 4.32727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198800.0 - 197 - 1TET C1 1 1.542 1.929 0.481 - 1TET O1 2 1.481 1.824 0.507 - 1TET C2 3 1.484 2.055 0.534 - 1TET C3 4 1.551 2.177 0.512 - 1TET C4 5 1.510 2.294 0.578 - 1TET C5 6 1.398 2.289 0.668 - 1TET C6 7 1.344 2.411 0.744 - 1TET C7 8 1.332 2.538 0.686 - 1TET C8 9 1.286 2.644 0.761 - 1TET C9 10 1.240 2.627 0.893 - 1TET O2 11 1.191 2.730 0.971 - 1TET C10 12 1.129 2.845 0.910 - 1TET C11 13 1.257 2.500 0.952 - 1TET C12 14 1.306 2.393 0.879 - 1TET C13 15 1.369 2.562 0.543 - 1TET C14 16 1.296 2.502 0.435 - 1TET C15 17 1.333 2.536 0.308 - 1TET C16 18 1.434 2.631 0.277 - 1TET C17 19 1.506 2.687 0.387 - 1TET C18 20 1.473 2.655 0.513 - 1TET C19 21 1.625 2.776 0.366 - 1TET N1 22 1.579 2.895 0.284 - 1TET C20 23 1.738 2.699 0.302 - 1TET C21 24 1.321 2.173 0.677 - 1TET C22 25 1.364 2.055 0.612 - 1TET H1 26 1.641 2.174 0.452 - 1TET H2 27 1.565 2.388 0.586 - 1TET H3 28 1.290 2.743 0.717 - 1TET H4 29 1.200 2.913 0.862 - 1TET H5 30 1.083 2.904 0.990 - 1TET H6 31 1.060 2.810 0.832 - 1TET H7 32 1.228 2.483 1.055 - 1TET H8 33 1.311 2.295 0.926 - 1TET H9 34 1.212 2.437 0.457 - 1TET H10 35 1.282 2.481 0.230 - 1TET H11 36 1.462 2.659 0.177 - 1TET H12 37 1.522 2.701 0.598 - 1TET H13 38 1.670 2.808 0.460 - 1TET H14 39 1.590 2.888 0.183 - 1TET H15 40 1.779 2.620 0.367 - 1TET H16 41 1.816 2.763 0.262 - 1TET H17 42 1.694 2.653 0.212 - 1TET H18 43 1.230 2.174 0.736 - 1TET H19 44 1.309 1.964 0.630 - 2TET C23 45 1.527 3.009 0.350 - 2TET O3 46 1.501 3.009 0.471 - 2TET C24 47 1.488 3.122 0.267 - 2TET C25 48 1.455 3.236 0.334 - 2TET C26 49 1.428 3.354 0.264 - 2TET C27 50 1.423 3.353 0.124 - 2TET C28 51 1.401 3.472 0.044 - 2TET C29 52 1.285 3.496 -0.040 - 2TET C30 53 1.292 3.597 -0.142 - 2TET C31 54 1.406 3.668 -0.160 - 2TET O4 55 1.407 3.737 -0.276 - 2TET C32 56 1.455 3.870 -0.284 - 2TET C33 57 1.512 3.657 -0.066 - 2TET C34 58 1.511 3.552 0.034 - 2TET C35 59 1.169 3.407 -0.041 - 2TET C36 60 1.111 3.363 0.076 - 2TET C37 61 1.001 3.275 0.083 - 2TET C38 62 0.941 3.240 -0.040 - 2TET C39 63 0.994 3.290 -0.163 - 2TET C40 64 1.104 3.377 -0.163 - 2TET C41 65 0.930 3.253 -0.295 - 2TET N2 66 1.024 3.189 -0.388 - 2TET C42 67 0.867 3.374 -0.362 - 2TET C43 68 1.437 3.238 0.056 - 2TET C44 69 1.479 3.121 0.129 - 2TET H20 70 1.455 3.251 0.442 - 2TET H21 71 1.412 3.446 0.320 - 2TET H22 72 1.214 3.620 -0.213 - 2TET H23 73 1.447 3.920 -0.186 - 2TET H24 74 1.401 3.923 -0.363 - 2TET H25 75 1.562 3.869 -0.305 - 2TET H26 76 1.589 3.729 -0.089 - 2TET H27 77 1.599 3.540 0.097 - 2TET H28 78 1.148 3.403 0.171 - 2TET H29 79 0.966 3.237 0.178 - 2TET H30 80 0.857 3.173 -0.049 - 2TET H31 81 1.141 3.416 -0.257 - 2TET H32 82 0.852 3.178 -0.273 - 2TET H33 83 1.117 3.229 -0.391 - 2TET H34 84 0.941 3.444 -0.401 - 2TET H35 85 0.812 3.428 -0.285 - 2TET H36 86 0.796 3.349 -0.442 - 2TET H37 87 1.418 3.237 -0.051 - 2TET H38 88 1.499 3.030 0.073 - 3TET C45 89 0.991 3.088 -0.474 - 3TET O5 90 0.875 3.046 -0.476 - 3TET C46 91 1.095 3.019 -0.556 - 3TET C47 92 1.059 2.926 -0.651 - 3TET C48 93 1.148 2.841 -0.708 - 3TET C49 94 1.284 2.852 -0.671 - 3TET C50 95 1.382 2.757 -0.727 - 3TET C51 96 1.452 2.672 -0.645 - 3TET C52 97 1.565 2.606 -0.689 - 3TET C53 98 1.600 2.614 -0.822 - 3TET O6 99 1.706 2.540 -0.878 - 3TET C54 100 1.750 2.423 -0.814 - 3TET C55 101 1.531 2.696 -0.910 - 3TET C56 102 1.419 2.767 -0.867 - 3TET C57 103 1.416 2.655 -0.501 - 3TET C58 104 1.284 2.618 -0.470 - 3TET C59 105 1.244 2.614 -0.339 - 3TET C60 106 1.334 2.638 -0.236 - 3TET C61 107 1.473 2.676 -0.264 - 3TET C62 108 1.508 2.682 -0.401 - 3TET C63 109 1.570 2.713 -0.153 - 3TET N3 110 1.639 2.837 -0.187 - 3TET C64 111 1.673 2.599 -0.132 - 3TET C65 112 1.326 2.953 -0.582 - 3TET C66 113 1.232 3.036 -0.528 - 3TET H39 114 0.952 2.911 -0.667 - 3TET H40 115 1.118 2.752 -0.764 - 3TET H41 116 1.625 2.543 -0.623 - 3TET H42 117 1.660 2.364 -0.797 - 3TET H43 118 1.793 2.446 -0.716 - 3TET H44 119 1.824 2.370 -0.874 - 3TET H45 120 1.566 2.700 -1.012 - 3TET H46 121 1.366 2.841 -0.926 - 3TET H47 122 1.213 2.602 -0.551 - 3TET H48 123 1.145 2.585 -0.309 - 3TET H49 124 1.300 2.631 -0.133 - 3TET H50 125 1.613 2.707 -0.421 - 3TET H51 126 1.517 2.722 -0.058 - 3TET H52 127 1.628 2.881 -0.278 - 3TET H53 128 1.739 2.593 -0.219 - 3TET H54 129 1.625 2.502 -0.117 - 3TET H55 130 1.733 2.624 -0.043 - 3TET H56 131 1.433 2.969 -0.568 - 3TET H57 132 1.272 3.111 -0.460 - 4TET C67 133 1.698 2.919 -0.095 - 4TET O7 134 1.700 2.886 0.023 - 4TET C68 135 1.768 3.034 -0.145 - 4TET C69 136 1.814 3.044 -0.278 - 4TET C70 137 1.898 3.148 -0.325 - 4TET C71 138 1.931 3.252 -0.240 - 4TET C72 139 2.018 3.358 -0.279 - 4TET C73 140 1.997 3.420 -0.406 - 4TET C74 141 2.098 3.515 -0.446 - 4TET C75 142 2.205 3.553 -0.369 - 4TET O8 143 2.288 3.645 -0.429 - 4TET C76 144 2.423 3.652 -0.386 - 4TET C77 145 2.220 3.489 -0.241 - 4TET C78 146 2.127 3.395 -0.199 - 4TET C79 147 1.888 3.398 -0.499 - 4TET C80 148 1.918 3.370 -0.639 - 4TET C81 149 1.812 3.345 -0.722 - 4TET C82 150 1.679 3.366 -0.678 - 4TET C83 151 1.648 3.387 -0.544 - 4TET C84 152 1.756 3.396 -0.452 - 4TET C85 153 1.508 3.388 -0.495 - 4TET N4 154 1.451 3.520 -0.530 - 4TET C86 155 1.479 3.342 -0.344 - 4TET C87 156 1.882 3.248 -0.104 - 4TET C88 157 1.803 3.138 -0.062 - 4TET H58 158 1.794 2.955 -0.336 - 4TET H59 159 1.950 3.139 -0.420 - 4TET H60 160 2.097 3.570 -0.539 - 4TET H61 161 2.481 3.714 -0.455 - 4TET H62 162 2.475 3.556 -0.390 - 4TET H63 163 2.427 3.691 -0.284 - 4TET H64 164 2.307 3.506 -0.179 - 4TET H65 165 2.146 3.345 -0.104 - 4TET H66 166 2.015 3.358 -0.685 - 4TET H67 167 1.824 3.317 -0.826 - 4TET H68 168 1.598 3.359 -0.750 - 4TET H69 169 1.736 3.405 -0.346 - 4TET H70 170 1.455 3.317 -0.558 - 4TET H71 171 1.512 3.602 -0.522 - 4TET H72 172 1.373 3.323 -0.330 - 4TET H73 173 1.514 3.414 -0.270 - 4TET H74 174 1.536 3.252 -0.321 - 4TET H75 175 1.909 3.322 -0.029 - 4TET H76 176 1.776 3.131 0.043 - 5CAP C89 177 1.730 1.809 0.420 - 5CAP O9 178 1.661 1.934 0.415 - 5CAP H77 179 1.822 1.821 0.363 - 5CAP H78 180 1.667 1.731 0.378 - 5CAP H79 181 1.761 1.781 0.522 - 6CAP C90 182 1.194 3.856 -0.693 - 6CAP C91 183 1.170 3.722 -0.617 - 6CAP C92 184 1.071 3.644 -0.701 - 6CAP C93 185 1.113 3.746 -0.476 - 6CAP O10 186 1.301 3.663 -0.611 - 6CAP C94 187 1.314 3.545 -0.550 - 6CAP O11 188 1.231 3.467 -0.514 - 6CAP H80 189 1.262 3.923 -0.639 - 6CAP H81 190 1.099 3.908 -0.702 - 6CAP H82 191 1.237 3.842 -0.792 - 6CAP H83 192 1.041 3.550 -0.655 - 6CAP H84 193 1.100 3.626 -0.805 - 6CAP H85 194 0.982 3.709 -0.707 - 6CAP H86 195 1.080 3.653 -0.428 - 6CAP H87 196 1.192 3.789 -0.413 - 6CAP H88 197 1.024 3.810 -0.482 - 4.33103 4.33103 4.33103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200400.0 - 197 - 1TET C1 1 1.586 2.971 -0.005 - 1TET O1 2 1.597 2.858 -0.054 - 1TET C2 3 1.464 3.001 0.074 - 1TET C3 4 1.349 2.918 0.066 - 1TET C4 5 1.239 2.944 0.145 - 1TET C5 6 1.233 3.062 0.225 - 1TET C6 7 1.107 3.087 0.302 - 1TET C7 8 1.119 3.118 0.438 - 1TET C8 9 1.002 3.155 0.508 - 1TET C9 10 0.876 3.149 0.449 - 1TET O2 11 0.760 3.178 0.514 - 1TET C10 12 0.769 3.265 0.633 - 1TET C11 13 0.865 3.113 0.308 - 1TET C12 14 0.981 3.086 0.239 - 1TET C13 15 1.241 3.130 0.524 - 1TET C14 16 1.267 3.240 0.604 - 1TET C15 17 1.378 3.247 0.690 - 1TET C16 18 1.470 3.138 0.694 - 1TET C17 19 1.434 3.020 0.628 - 1TET C18 20 1.325 3.021 0.543 - 1TET C19 21 1.519 2.896 0.656 - 1TET N1 22 1.628 2.906 0.561 - 1TET C20 23 1.436 2.770 0.642 - 1TET C21 24 1.344 3.146 0.233 - 1TET C22 25 1.453 3.119 0.149 - 1TET H1 26 1.349 2.830 0.001 - 1TET H2 27 1.156 2.876 0.133 - 1TET H3 28 1.013 3.180 0.614 - 1TET H4 29 0.667 3.292 0.661 - 1TET H5 30 0.826 3.355 0.608 - 1TET H6 31 0.814 3.210 0.715 - 1TET H7 32 0.767 3.103 0.262 - 1TET H8 33 0.982 3.062 0.133 - 1TET H9 34 1.200 3.325 0.594 - 1TET H10 35 1.402 3.338 0.744 - 1TET H11 36 1.552 3.139 0.764 - 1TET H12 37 1.307 2.934 0.481 - 1TET H13 38 1.558 2.896 0.758 - 1TET H14 39 1.606 2.951 0.472 - 1TET H15 40 1.355 2.767 0.716 - 1TET H16 41 1.496 2.682 0.664 - 1TET H17 42 1.398 2.745 0.543 - 1TET H18 43 1.350 3.232 0.298 - 1TET H19 44 1.539 3.186 0.148 - 2TET C23 45 1.745 2.833 0.572 - 2TET O3 46 1.770 2.757 0.670 - 2TET C24 47 1.832 2.826 0.453 - 2TET C25 48 1.899 2.706 0.417 - 2TET C26 49 1.968 2.702 0.296 - 2TET C27 50 1.975 2.808 0.209 - 2TET C28 51 2.058 2.798 0.084 - 2TET C29 52 2.064 2.685 -0.003 - 2TET C30 53 2.163 2.680 -0.109 - 2TET C31 54 2.246 2.789 -0.139 - 2TET O4 55 2.335 2.766 -0.244 - 2TET C32 56 2.437 2.866 -0.261 - 2TET C33 57 2.222 2.908 -0.068 - 2TET C34 58 2.136 2.913 0.043 - 2TET C35 59 1.971 2.568 0.010 - 2TET C36 60 2.020 2.434 0.027 - 2TET C37 61 1.933 2.328 0.049 - 2TET C38 62 1.795 2.353 0.062 - 2TET C39 63 1.745 2.482 0.054 - 2TET C40 64 1.834 2.590 0.030 - 2TET C41 65 1.597 2.503 0.070 - 2TET N2 66 1.551 2.548 -0.058 - 2TET C42 67 1.557 2.600 0.180 - 2TET C43 68 1.901 2.922 0.238 - 2TET C44 69 1.833 2.930 0.360 - 2TET H20 70 1.886 2.618 0.480 - 2TET H21 71 2.016 2.605 0.283 - 2TET H22 72 2.182 2.591 -0.168 - 2TET H23 73 2.406 2.970 -0.247 - 2TET H24 74 2.479 2.865 -0.362 - 2TET H25 75 2.516 2.850 -0.186 - 2TET H26 76 2.278 3.000 -0.078 - 2TET H27 77 2.127 3.007 0.094 - 2TET H28 78 2.126 2.408 0.025 - 2TET H29 79 1.965 2.226 0.066 - 2TET H30 80 1.728 2.269 0.065 - 2TET H31 81 1.786 2.685 0.013 - 2TET H32 82 1.547 2.410 0.097 - 2TET H33 83 1.584 2.639 -0.092 - 2TET H34 84 1.568 2.551 0.277 - 2TET H35 85 1.457 2.639 0.158 - 2TET H36 86 1.618 2.691 0.172 - 2TET H37 87 1.903 3.008 0.172 - 2TET H38 88 1.782 3.026 0.373 - 3TET C45 89 1.477 2.475 -0.142 - 3TET O5 90 1.444 2.361 -0.112 - 3TET C46 91 1.412 2.535 -0.263 - 3TET C47 92 1.434 2.671 -0.304 - 3TET C48 93 1.373 2.719 -0.422 - 3TET C49 94 1.280 2.642 -0.497 - 3TET C50 95 1.224 2.698 -0.621 - 3TET C51 96 1.289 2.789 -0.712 - 3TET C52 97 1.214 2.848 -0.814 - 3TET C53 98 1.079 2.818 -0.836 - 3TET O6 99 0.996 2.861 -0.937 - 3TET C54 100 1.059 2.882 -1.066 - 3TET C55 101 1.023 2.720 -0.755 - 3TET C56 102 1.091 2.669 -0.646 - 3TET C57 103 1.433 2.818 -0.708 - 3TET C58 104 1.531 2.720 -0.691 - 3TET C59 105 1.666 2.756 -0.692 - 3TET C60 106 1.709 2.892 -0.716 - 3TET C61 107 1.607 2.988 -0.734 - 3TET C62 108 1.472 2.947 -0.734 - 3TET C63 109 1.643 3.129 -0.763 - 3TET N3 110 1.608 3.217 -0.650 - 3TET C64 111 1.581 3.191 -0.883 - 3TET C65 112 1.256 2.512 -0.454 - 3TET C66 113 1.325 2.461 -0.342 - 3TET H39 114 1.502 2.741 -0.257 - 3TET H40 115 1.402 2.818 -0.456 - 3TET H41 116 1.263 2.920 -0.878 - 3TET H42 117 1.161 2.922 -1.068 - 3TET H43 118 0.996 2.943 -1.131 - 3TET H44 119 1.062 2.791 -1.125 - 3TET H45 120 0.921 2.686 -0.769 - 3TET H46 121 1.034 2.606 -0.576 - 3TET H47 122 1.508 2.616 -0.667 - 3TET H48 123 1.749 2.690 -0.669 - 3TET H49 124 1.816 2.907 -0.721 - 3TET H50 125 1.402 3.029 -0.752 - 3TET H51 126 1.751 3.130 -0.781 - 3TET H52 127 1.508 3.227 -0.640 - 3TET H53 128 1.590 3.133 -0.975 - 3TET H54 129 1.619 3.291 -0.908 - 3TET H55 130 1.474 3.195 -0.860 - 3TET H56 131 1.191 2.446 -0.510 - 3TET H57 132 1.308 2.358 -0.312 - 4TET C67 133 1.704 3.249 -0.557 - 4TET O7 134 1.824 3.240 -0.588 - 4TET C68 135 1.665 3.301 -0.427 - 4TET C69 136 1.733 3.396 -0.360 - 4TET C70 137 1.687 3.438 -0.240 - 4TET C71 138 1.577 3.386 -0.178 - 4TET C72 139 1.547 3.425 -0.040 - 4TET C73 140 1.412 3.438 0.012 - 4TET C74 141 1.391 3.471 0.147 - 4TET C75 142 1.495 3.494 0.236 - 4TET O8 143 1.461 3.515 0.365 - 4TET C76 144 1.562 3.480 0.464 - 4TET C77 145 1.627 3.485 0.187 - 4TET C78 146 1.651 3.450 0.057 - 4TET C79 147 1.299 3.434 -0.077 - 4TET C80 148 1.183 3.358 -0.050 - 4TET C81 149 1.081 3.346 -0.136 - 4TET C82 150 1.087 3.422 -0.257 - 4TET C83 151 1.196 3.509 -0.283 - 4TET C84 152 1.298 3.518 -0.188 - 4TET C85 153 1.200 3.577 -0.415 - 4TET N4 154 1.289 3.499 -0.494 - 4TET C86 155 1.240 3.720 -0.407 - 4TET C87 156 1.511 3.283 -0.246 - 4TET C88 157 1.555 3.241 -0.374 - 4TET H58 158 1.826 3.432 -0.400 - 4TET H59 159 1.748 3.517 -0.198 - 4TET H60 160 1.290 3.478 0.188 - 4TET H61 161 1.517 3.468 0.563 - 4TET H62 162 1.633 3.562 0.470 - 4TET H63 163 1.615 3.386 0.444 - 4TET H64 164 1.711 3.496 0.256 - 4TET H65 165 1.757 3.443 0.031 - 4TET H66 166 1.170 3.303 0.042 - 4TET H67 167 1.001 3.278 -0.110 - 4TET H68 168 1.010 3.407 -0.332 - 4TET H69 169 1.376 3.588 -0.216 - 4TET H70 170 1.096 3.584 -0.449 - 4TET H71 171 1.382 3.488 -0.451 - 4TET H72 172 1.167 3.776 -0.348 - 4TET H73 173 1.246 3.760 -0.508 - 4TET H74 174 1.347 3.736 -0.387 - 4TET H75 175 1.432 3.228 -0.197 - 4TET H76 176 1.507 3.158 -0.424 - 5CAP C89 177 1.768 3.053 -0.126 - 5CAP O9 178 1.674 3.076 -0.021 - 5CAP H77 179 1.736 3.005 -0.219 - 5CAP H78 180 1.844 2.985 -0.085 - 5CAP H79 181 1.820 3.146 -0.153 - 6CAP C90 182 1.122 3.270 -0.815 - 6CAP C91 183 1.073 3.257 -0.671 - 6CAP C92 184 1.110 3.124 -0.613 - 6CAP C93 185 0.917 3.267 -0.666 - 6CAP O10 186 1.121 3.367 -0.589 - 6CAP C94 187 1.250 3.393 -0.573 - 6CAP O11 188 1.348 3.339 -0.628 - 6CAP H80 189 1.084 3.362 -0.859 - 6CAP H81 190 1.080 3.184 -0.868 - 6CAP H82 191 1.231 3.263 -0.829 - 6CAP H83 192 1.080 3.119 -0.508 - 6CAP H84 193 1.218 3.118 -0.623 - 6CAP H85 194 1.060 3.040 -0.663 - 6CAP H86 195 0.871 3.220 -0.753 - 6CAP H87 196 0.871 3.223 -0.577 - 6CAP H88 197 0.887 3.372 -0.676 - 4.33222 4.33222 4.33222 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200600.0 - 197 - 1TET C1 1 0.629 2.492 0.332 - 1TET O1 2 0.633 2.404 0.244 - 1TET C2 3 0.754 2.517 0.409 - 1TET C3 4 0.861 2.420 0.407 - 1TET C4 5 0.984 2.443 0.478 - 1TET C5 6 0.995 2.567 0.546 - 1TET C6 7 1.112 2.598 0.620 - 1TET C7 8 1.238 2.620 0.561 - 1TET C8 9 1.348 2.635 0.648 - 1TET C9 10 1.333 2.644 0.787 - 1TET O2 11 1.443 2.672 0.861 - 1TET C10 12 1.441 2.654 1.007 - 1TET C11 13 1.206 2.639 0.843 - 1TET C12 14 1.094 2.619 0.761 - 1TET C13 15 1.265 2.602 0.418 - 1TET C14 16 1.194 2.666 0.314 - 1TET C15 17 1.203 2.628 0.180 - 1TET C16 18 1.294 2.528 0.144 - 1TET C17 19 1.375 2.467 0.245 - 1TET C18 20 1.357 2.507 0.382 - 1TET C19 21 1.468 2.351 0.221 - 1TET N1 22 1.602 2.392 0.260 - 1TET C20 23 1.480 2.309 0.076 - 1TET C21 24 0.890 2.660 0.553 - 1TET C22 25 0.771 2.636 0.479 - 1TET H1 26 0.857 2.331 0.345 - 1TET H2 27 1.066 2.372 0.468 - 1TET H3 28 1.451 2.637 0.611 - 1TET H4 29 1.357 2.709 1.050 - 1TET H5 30 1.524 2.705 1.056 - 1TET H6 31 1.434 2.551 1.040 - 1TET H7 32 1.193 2.639 0.951 - 1TET H8 33 0.992 2.605 0.797 - 1TET H9 34 1.121 2.743 0.337 - 1TET H10 35 1.142 2.676 0.105 - 1TET H11 36 1.304 2.497 0.040 - 1TET H12 37 1.407 2.446 0.457 - 1TET H13 38 1.427 2.269 0.281 - 1TET H14 39 1.644 2.465 0.203 - 1TET H15 40 1.383 2.268 0.049 - 1TET H16 41 1.550 2.225 0.059 - 1TET H17 42 1.508 2.393 0.013 - 1TET H18 43 0.906 2.748 0.614 - 1TET H19 44 0.701 2.719 0.471 - 2TET C23 45 1.688 2.336 0.355 - 2TET O3 46 1.638 2.251 0.425 - 2TET C24 47 1.832 2.361 0.368 - 2TET C25 48 1.909 2.393 0.252 - 2TET C26 49 2.045 2.425 0.268 - 2TET C27 50 2.100 2.436 0.392 - 2TET C28 51 2.229 2.499 0.418 - 2TET C29 52 2.266 2.628 0.370 - 2TET C30 53 2.390 2.681 0.399 - 2TET C31 54 2.489 2.615 0.471 - 2TET O4 55 2.611 2.676 0.489 - 2TET C32 56 2.695 2.633 0.602 - 2TET C33 57 2.451 2.487 0.523 - 2TET C34 58 2.320 2.432 0.505 - 2TET C35 59 2.177 2.705 0.283 - 2TET C36 60 2.224 2.753 0.163 - 2TET C37 61 2.140 2.823 0.080 - 2TET C38 62 2.009 2.849 0.120 - 2TET C39 63 1.957 2.801 0.239 - 2TET C40 64 2.043 2.730 0.320 - 2TET C41 65 1.811 2.821 0.282 - 2TET N2 66 1.714 2.833 0.169 - 2TET C42 67 1.804 2.939 0.375 - 2TET C43 68 2.026 2.403 0.503 - 2TET C44 69 1.893 2.360 0.493 - 2TET H20 70 1.858 2.391 0.156 - 2TET H21 71 2.103 2.454 0.180 - 2TET H22 72 2.418 2.780 0.364 - 2TET H23 73 2.722 2.528 0.586 - 2TET H24 74 2.644 2.644 0.698 - 2TET H25 75 2.790 2.688 0.604 - 2TET H26 76 2.525 2.429 0.576 - 2TET H27 77 2.287 2.338 0.551 - 2TET H28 78 2.326 2.752 0.125 - 2TET H29 79 2.166 2.871 -0.013 - 2TET H30 80 1.951 2.918 0.058 - 2TET H31 81 2.001 2.693 0.413 - 2TET H32 82 1.784 2.733 0.339 - 2TET H33 83 1.676 2.927 0.155 - 2TET H34 84 1.854 2.917 0.470 - 2TET H35 85 1.701 2.965 0.399 - 2TET H36 86 1.854 3.020 0.321 - 2TET H37 87 2.073 2.405 0.601 - 2TET H38 88 1.839 2.321 0.578 - 3TET C45 89 1.656 2.728 0.096 - 3TET O5 90 1.716 2.627 0.103 - 3TET C46 91 1.540 2.760 0.010 - 3TET C47 92 1.469 2.884 0.003 - 3TET C48 93 1.361 2.907 -0.086 - 3TET C49 94 1.321 2.802 -0.172 - 3TET C50 95 1.206 2.818 -0.264 - 3TET C51 96 1.185 2.935 -0.343 - 3TET C52 97 1.068 2.935 -0.422 - 3TET C53 98 0.979 2.825 -0.426 - 3TET O6 99 0.865 2.846 -0.511 - 3TET C54 100 0.817 2.739 -0.574 - 3TET C55 101 1.002 2.718 -0.342 - 3TET C56 102 1.114 2.711 -0.263 - 3TET C57 103 1.275 3.048 -0.354 - 3TET C58 104 1.414 3.035 -0.387 - 3TET C59 105 1.496 3.140 -0.399 - 3TET C60 106 1.444 3.272 -0.389 - 3TET C61 107 1.309 3.294 -0.355 - 3TET C62 108 1.226 3.176 -0.336 - 3TET C63 109 1.254 3.434 -0.331 - 3TET N3 110 1.266 3.506 -0.456 - 3TET C64 111 1.317 3.509 -0.208 - 3TET C65 112 1.391 2.683 -0.166 - 3TET C66 113 1.499 2.665 -0.079 - 3TET H39 114 1.490 2.960 0.077 - 3TET H40 115 1.305 2.999 -0.089 - 3TET H41 116 1.043 3.018 -0.488 - 3TET H42 117 0.801 2.773 -0.676 - 3TET H43 118 0.718 2.703 -0.542 - 3TET H44 119 0.891 2.660 -0.584 - 3TET H45 120 0.932 2.636 -0.346 - 3TET H46 121 1.126 2.623 -0.202 - 3TET H47 122 1.454 2.934 -0.390 - 3TET H48 123 1.602 3.127 -0.418 - 3TET H49 124 1.514 3.355 -0.401 - 3TET H50 125 1.120 3.183 -0.313 - 3TET H51 126 1.147 3.429 -0.310 - 3TET H52 127 1.347 3.485 -0.513 - 3TET H53 128 1.324 3.447 -0.120 - 3TET H54 129 1.276 3.608 -0.190 - 3TET H55 130 1.423 3.523 -0.230 - 3TET H56 131 1.355 2.610 -0.237 - 3TET H57 132 1.546 2.567 -0.090 - 4TET C67 133 1.157 3.535 -0.536 - 4TET O7 134 1.048 3.550 -0.490 - 4TET C68 135 1.176 3.572 -0.677 - 4TET C69 136 1.070 3.642 -0.746 - 4TET C70 137 1.090 3.681 -0.880 - 4TET C71 138 1.204 3.645 -0.955 - 4TET C72 139 1.220 3.682 -1.094 - 4TET C73 140 1.336 3.747 -1.144 - 4TET C74 141 1.343 3.765 -1.286 - 4TET C75 142 1.242 3.722 -1.373 - 4TET O8 143 1.258 3.730 -1.506 - 4TET C76 144 1.192 3.646 -1.595 - 4TET C77 145 1.124 3.670 -1.317 - 4TET C78 146 1.119 3.646 -1.182 - 4TET C79 147 1.450 3.793 -1.055 - 4TET C80 148 1.581 3.771 -1.093 - 4TET C81 149 1.691 3.792 -1.010 - 4TET C82 150 1.661 3.836 -0.881 - 4TET C83 151 1.533 3.861 -0.835 - 4TET C84 152 1.425 3.844 -0.923 - 4TET C85 153 1.512 3.898 -0.692 - 4TET N4 154 1.497 3.770 -0.630 - 4TET C86 155 1.390 3.977 -0.667 - 4TET C87 156 1.301 3.565 -0.892 - 4TET C88 157 1.290 3.534 -0.750 - 4TET H58 158 0.980 3.674 -0.695 - 4TET H59 159 1.005 3.734 -0.923 - 4TET H60 160 1.423 3.814 -1.341 - 4TET H61 161 1.256 3.629 -1.682 - 4TET H62 162 1.097 3.691 -1.623 - 4TET H63 163 1.181 3.549 -1.548 - 4TET H64 164 1.039 3.643 -1.379 - 4TET H65 165 1.027 3.609 -1.139 - 4TET H66 166 1.601 3.732 -1.193 - 4TET H67 167 1.792 3.768 -1.039 - 4TET H68 168 1.739 3.851 -0.807 - 4TET H69 169 1.324 3.868 -0.890 - 4TET H70 170 1.599 3.955 -0.658 - 4TET H71 171 1.427 3.702 -0.657 - 4TET H72 172 1.375 4.049 -0.748 - 4TET H73 173 1.393 4.040 -0.577 - 4TET H74 174 1.299 3.918 -0.673 - 4TET H75 175 1.390 3.531 -0.944 - 4TET H76 176 1.359 3.463 -0.706 - 5CAP C89 177 0.403 2.533 0.286 - 5CAP O9 178 0.523 2.569 0.360 - 5CAP H77 179 0.421 2.529 0.178 - 5CAP H78 180 0.339 2.619 0.303 - 5CAP H79 181 0.354 2.441 0.322 - 6CAP C90 182 1.868 3.662 -0.425 - 6CAP C91 183 1.767 3.767 -0.372 - 6CAP C92 184 1.842 3.897 -0.345 - 6CAP C93 185 1.689 3.717 -0.248 - 6CAP O10 186 1.679 3.802 -0.482 - 6CAP C94 187 1.577 3.725 -0.524 - 6CAP O11 188 1.552 3.614 -0.483 - 6CAP H80 189 1.898 3.675 -0.529 - 6CAP H81 190 1.826 3.561 -0.423 - 6CAP H82 191 1.956 3.661 -0.360 - 6CAP H83 192 1.771 3.970 -0.306 - 6CAP H84 193 1.897 3.930 -0.432 - 6CAP H85 194 1.915 3.886 -0.264 - 6CAP H86 195 1.756 3.713 -0.162 - 6CAP H87 196 1.604 3.783 -0.226 - 6CAP H88 197 1.651 3.615 -0.263 - 4.33638 4.33638 4.33638 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202800.0 - 197 - 1TET C1 1 1.535 2.898 -0.021 - 1TET O1 2 1.521 2.777 -0.030 - 1TET C2 3 1.461 2.976 0.081 - 1TET C3 4 1.354 2.916 0.147 - 1TET C4 5 1.288 2.990 0.244 - 1TET C5 6 1.328 3.114 0.287 - 1TET C6 7 1.253 3.192 0.386 - 1TET C7 8 1.303 3.235 0.516 - 1TET C8 9 1.227 3.339 0.579 - 1TET C9 10 1.098 3.383 0.534 - 1TET O2 11 1.039 3.482 0.612 - 1TET C10 12 0.905 3.522 0.577 - 1TET C11 13 1.050 3.334 0.412 - 1TET C12 14 1.128 3.241 0.346 - 1TET C13 15 1.433 3.208 0.578 - 1TET C14 16 1.510 3.315 0.630 - 1TET C15 17 1.636 3.294 0.686 - 1TET C16 18 1.685 3.167 0.695 - 1TET C17 19 1.611 3.061 0.642 - 1TET C18 20 1.480 3.077 0.586 - 1TET C19 21 1.679 2.922 0.646 - 1TET N1 22 1.699 2.875 0.514 - 1TET C20 23 1.594 2.827 0.734 - 1TET C21 24 1.447 3.171 0.230 - 1TET C22 25 1.509 3.100 0.123 - 1TET H1 26 1.318 2.815 0.124 - 1TET H2 27 1.202 2.950 0.295 - 1TET H3 28 1.257 3.384 0.674 - 1TET H4 29 0.843 3.433 0.568 - 1TET H5 30 0.910 3.575 0.483 - 1TET H6 31 0.866 3.581 0.661 - 1TET H7 32 0.959 3.374 0.369 - 1TET H8 33 1.089 3.215 0.248 - 1TET H9 34 1.469 3.415 0.632 - 1TET H10 35 1.689 3.381 0.724 - 1TET H11 36 1.782 3.150 0.739 - 1TET H12 37 1.416 2.992 0.561 - 1TET H13 38 1.773 2.945 0.696 - 1TET H14 39 1.674 2.939 0.437 - 1TET H15 40 1.643 2.730 0.747 - 1TET H16 41 1.499 2.804 0.687 - 1TET H17 42 1.577 2.877 0.829 - 1TET H18 43 1.477 3.271 0.262 - 1TET H19 44 1.592 3.148 0.074 - 2TET C23 45 1.775 2.763 0.483 - 2TET O3 46 1.804 2.683 0.574 - 2TET C24 47 1.833 2.744 0.347 - 2TET C25 48 1.893 2.617 0.314 - 2TET C26 49 1.952 2.605 0.188 - 2TET C27 50 1.956 2.705 0.090 - 2TET C28 51 2.004 2.688 -0.048 - 2TET C29 52 1.983 2.573 -0.129 - 2TET C30 53 2.048 2.569 -0.258 - 2TET C31 54 2.118 2.680 -0.308 - 2TET O4 55 2.163 2.683 -0.435 - 2TET C32 56 2.307 2.702 -0.458 - 2TET C33 57 2.135 2.795 -0.232 - 2TET C34 58 2.084 2.799 -0.104 - 2TET C35 59 1.901 2.457 -0.095 - 2TET C36 60 1.952 2.327 -0.076 - 2TET C37 61 1.865 2.222 -0.041 - 2TET C38 62 1.732 2.242 -0.008 - 2TET C39 63 1.677 2.367 -0.026 - 2TET C40 64 1.764 2.474 -0.064 - 2TET C41 65 1.535 2.401 0.015 - 2TET N2 66 1.468 2.465 -0.094 - 2TET C42 67 1.533 2.487 0.146 - 2TET C43 68 1.902 2.831 0.128 - 2TET C44 69 1.840 2.849 0.250 - 2TET H20 70 1.888 2.535 0.385 - 2TET H21 71 1.987 2.506 0.162 - 2TET H22 72 2.034 2.484 -0.324 - 2TET H23 73 2.330 2.747 -0.556 - 2TET H24 74 2.358 2.605 -0.453 - 2TET H25 75 2.354 2.762 -0.380 - 2TET H26 76 2.185 2.886 -0.265 - 2TET H27 77 2.100 2.884 -0.040 - 2TET H28 78 2.056 2.304 -0.096 - 2TET H29 79 1.909 2.129 -0.007 - 2TET H30 80 1.685 2.150 0.025 - 2TET H31 81 1.734 2.578 -0.059 - 2TET H32 82 1.481 2.310 0.039 - 2TET H33 83 1.484 2.565 -0.104 - 2TET H34 84 1.598 2.574 0.138 - 2TET H35 85 1.560 2.424 0.232 - 2TET H36 86 1.431 2.520 0.168 - 2TET H37 87 1.896 2.906 0.051 - 2TET H38 88 1.790 2.944 0.266 - 3TET C45 89 1.428 2.395 -0.207 - 3TET O5 90 1.431 2.275 -0.203 - 3TET C46 91 1.382 2.478 -0.323 - 3TET C47 92 1.383 2.617 -0.323 - 3TET C48 93 1.358 2.692 -0.443 - 3TET C49 94 1.346 2.625 -0.565 - 3TET C50 95 1.321 2.700 -0.691 - 3TET C51 96 1.411 2.807 -0.733 - 3TET C52 97 1.388 2.876 -0.859 - 3TET C53 98 1.284 2.834 -0.940 - 3TET O6 99 1.269 2.898 -1.062 - 3TET C54 100 1.139 2.907 -1.123 - 3TET C55 101 1.195 2.726 -0.898 - 3TET C56 102 1.217 2.664 -0.774 - 3TET C57 103 1.538 2.846 -0.662 - 3TET C58 104 1.635 2.753 -0.631 - 3TET C59 105 1.759 2.793 -0.577 - 3TET C60 106 1.785 2.930 -0.548 - 3TET C61 107 1.686 3.022 -0.579 - 3TET C62 108 1.566 2.985 -0.643 - 3TET C63 109 1.717 3.167 -0.552 - 3TET N3 110 1.640 3.223 -0.440 - 3TET C64 111 1.686 3.262 -0.671 - 3TET C65 112 1.344 2.484 -0.559 - 3TET C66 113 1.367 2.414 -0.442 - 3TET H39 114 1.409 2.676 -0.235 - 3TET H40 115 1.342 2.799 -0.445 - 3TET H41 116 1.445 2.963 -0.890 - 3TET H42 117 1.064 2.951 -1.057 - 3TET H43 118 1.114 2.804 -1.150 - 3TET H44 119 1.144 2.972 -1.210 - 3TET H45 120 1.117 2.699 -0.967 - 3TET H46 121 1.154 2.583 -0.736 - 3TET H47 122 1.617 2.649 -0.652 - 3TET H48 123 1.842 2.728 -0.552 - 3TET H49 124 1.884 2.953 -0.508 - 3TET H50 125 1.490 3.058 -0.669 - 3TET H51 126 1.823 3.174 -0.527 - 3TET H52 127 1.540 3.234 -0.461 - 3TET H53 128 1.580 3.268 -0.691 - 3TET H54 129 1.733 3.215 -0.759 - 3TET H55 130 1.726 3.363 -0.655 - 3TET H56 131 1.324 2.429 -0.651 - 3TET H57 132 1.383 2.307 -0.454 - 4TET C67 133 1.689 3.286 -0.329 - 4TET O7 134 1.806 3.319 -0.331 - 4TET C68 135 1.596 3.340 -0.220 - 4TET C69 136 1.629 3.453 -0.154 - 4TET C70 137 1.546 3.514 -0.059 - 4TET C71 138 1.422 3.449 -0.022 - 4TET C72 139 1.334 3.513 0.081 - 4TET C73 140 1.192 3.512 0.082 - 4TET C74 141 1.122 3.578 0.185 - 4TET C75 142 1.195 3.639 0.293 - 4TET O8 143 1.111 3.711 0.378 - 4TET C76 144 1.169 3.773 0.492 - 4TET C77 145 1.333 3.638 0.288 - 4TET C78 146 1.402 3.580 0.182 - 4TET C79 147 1.120 3.469 -0.036 - 4TET C80 148 0.995 3.408 -0.028 - 4TET C81 149 0.921 3.374 -0.146 - 4TET C82 150 0.969 3.413 -0.276 - 4TET C83 151 1.089 3.486 -0.282 - 4TET C84 152 1.162 3.507 -0.166 - 4TET C85 153 1.141 3.505 -0.424 - 4TET N4 154 1.253 3.411 -0.457 - 4TET C86 155 1.185 3.656 -0.428 - 4TET C87 156 1.391 3.331 -0.088 - 4TET C88 157 1.475 3.278 -0.187 - 4TET H58 158 1.725 3.498 -0.176 - 4TET H59 159 1.574 3.606 -0.009 - 4TET H60 160 1.015 3.588 0.172 - 4TET H61 161 1.220 3.862 0.454 - 4TET H62 162 1.248 3.714 0.540 - 4TET H63 163 1.092 3.793 0.568 - 4TET H64 164 1.388 3.699 0.358 - 4TET H65 165 1.510 3.580 0.190 - 4TET H66 166 0.957 3.378 0.070 - 4TET H67 167 0.827 3.324 -0.125 - 4TET H68 168 0.916 3.379 -0.365 - 4TET H69 169 1.260 3.553 -0.178 - 4TET H70 170 1.055 3.502 -0.493 - 4TET H71 171 1.333 3.402 -0.394 - 4TET H72 172 1.109 3.723 -0.387 - 4TET H73 173 1.200 3.696 -0.529 - 4TET H74 174 1.275 3.670 -0.368 - 4TET H75 175 1.296 3.283 -0.068 - 4TET H76 176 1.443 3.193 -0.245 - 5CAP C89 177 1.691 2.902 -0.207 - 5CAP O9 178 1.622 2.968 -0.096 - 5CAP H77 179 1.620 2.844 -0.267 - 5CAP H78 180 1.771 2.834 -0.174 - 5CAP H79 181 1.744 2.976 -0.267 - 6CAP C90 182 1.228 3.181 -0.797 - 6CAP C91 183 1.111 3.164 -0.691 - 6CAP C92 184 1.104 3.017 -0.643 - 6CAP C93 185 0.983 3.196 -0.771 - 6CAP O10 186 1.120 3.271 -0.593 - 6CAP C94 187 1.239 3.294 -0.529 - 6CAP O11 188 1.330 3.212 -0.525 - 6CAP H80 189 1.322 3.145 -0.756 - 6CAP H81 190 1.238 3.286 -0.829 - 6CAP H82 191 1.197 3.119 -0.883 - 6CAP H83 192 1.020 3.009 -0.573 - 6CAP H84 193 1.192 2.989 -0.586 - 6CAP H85 194 1.083 2.952 -0.729 - 6CAP H86 195 0.997 3.296 -0.816 - 6CAP H87 196 0.981 3.132 -0.860 - 6CAP H88 197 0.887 3.202 -0.719 - 4.31502 4.31502 4.31502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 203000.0 - 197 - 1TET C1 1 1.530 2.895 -0.028 - 1TET O1 2 1.507 2.774 -0.056 - 1TET C2 3 1.450 2.949 0.090 - 1TET C3 4 1.340 2.882 0.141 - 1TET C4 5 1.257 2.948 0.229 - 1TET C5 6 1.279 3.082 0.265 - 1TET C6 7 1.187 3.152 0.349 - 1TET C7 8 1.220 3.248 0.448 - 1TET C8 9 1.119 3.315 0.514 - 1TET C9 10 0.985 3.296 0.491 - 1TET O2 11 0.901 3.345 0.588 - 1TET C10 12 0.790 3.266 0.618 - 1TET C11 13 0.949 3.207 0.390 - 1TET C12 14 1.050 3.133 0.326 - 1TET C13 15 1.356 3.272 0.487 - 1TET C14 16 1.403 3.402 0.512 - 1TET C15 17 1.529 3.417 0.566 - 1TET C16 18 1.609 3.305 0.589 - 1TET C17 19 1.565 3.173 0.568 - 1TET C18 20 1.441 3.163 0.510 - 1TET C19 21 1.647 3.055 0.594 - 1TET N1 22 1.667 2.980 0.471 - 1TET C20 23 1.581 2.974 0.707 - 1TET C21 24 1.395 3.147 0.215 - 1TET C22 25 1.476 3.082 0.133 - 1TET H1 26 1.303 2.785 0.112 - 1TET H2 27 1.162 2.904 0.258 - 1TET H3 28 1.139 3.381 0.597 - 1TET H4 29 0.750 3.289 0.717 - 1TET H5 30 0.809 3.159 0.622 - 1TET H6 31 0.712 3.275 0.542 - 1TET H7 32 0.844 3.190 0.369 - 1TET H8 33 1.023 3.056 0.254 - 1TET H9 34 1.337 3.485 0.490 - 1TET H10 35 1.562 3.514 0.604 - 1TET H11 36 1.708 3.307 0.633 - 1TET H12 37 1.401 3.064 0.489 - 1TET H13 38 1.746 3.088 0.625 - 1TET H14 39 1.637 3.017 0.381 - 1TET H15 40 1.643 2.890 0.736 - 1TET H16 41 1.488 2.928 0.670 - 1TET H17 42 1.558 3.038 0.793 - 1TET H18 43 1.406 3.252 0.240 - 1TET H19 44 1.560 3.140 0.096 - 2TET C23 45 1.756 2.872 0.472 - 2TET O3 46 1.802 2.827 0.570 - 2TET C24 47 1.810 2.826 0.339 - 2TET C25 48 1.874 2.701 0.331 - 2TET C26 49 1.939 2.660 0.217 - 2TET C27 50 1.945 2.748 0.101 - 2TET C28 51 2.031 2.710 -0.009 - 2TET C29 52 2.046 2.580 -0.061 - 2TET C30 53 2.139 2.560 -0.162 - 2TET C31 54 2.217 2.662 -0.213 - 2TET O4 55 2.309 2.623 -0.308 - 2TET C32 56 2.421 2.712 -0.323 - 2TET C33 57 2.204 2.788 -0.161 - 2TET C34 58 2.115 2.814 -0.059 - 2TET C35 59 1.958 2.464 -0.030 - 2TET C36 60 2.003 2.330 -0.020 - 2TET C37 61 1.908 2.230 0.004 - 2TET C38 62 1.774 2.258 0.027 - 2TET C39 63 1.727 2.390 0.013 - 2TET C40 64 1.821 2.488 -0.021 - 2TET C41 65 1.585 2.420 0.032 - 2TET N2 66 1.532 2.486 -0.092 - 2TET C42 67 1.565 2.512 0.155 - 2TET C43 68 1.884 2.876 0.114 - 2TET C44 69 1.815 2.909 0.230 - 2TET H20 70 1.884 2.640 0.420 - 2TET H21 71 1.985 2.561 0.220 - 2TET H22 72 2.163 2.461 -0.199 - 2TET H23 73 2.479 2.686 -0.411 - 2TET H24 74 2.480 2.715 -0.230 - 2TET H25 75 2.404 2.819 -0.340 - 2TET H26 76 2.269 2.863 -0.204 - 2TET H27 77 2.119 2.910 -0.009 - 2TET H28 78 2.104 2.295 -0.036 - 2TET H29 79 1.934 2.126 0.012 - 2TET H30 80 1.710 2.175 0.055 - 2TET H31 81 1.784 2.588 -0.039 - 2TET H32 82 1.532 2.326 0.050 - 2TET H33 83 1.529 2.589 -0.091 - 2TET H34 84 1.619 2.470 0.241 - 2TET H35 85 1.460 2.519 0.185 - 2TET H36 86 1.597 2.614 0.137 - 2TET H37 87 1.888 2.940 0.026 - 2TET H38 88 1.790 3.015 0.226 - 3TET C45 89 1.476 2.421 -0.196 - 3TET O5 90 1.483 2.300 -0.199 - 3TET C46 91 1.408 2.495 -0.306 - 3TET C47 92 1.440 2.626 -0.330 - 3TET C48 93 1.390 2.690 -0.441 - 3TET C49 94 1.309 2.627 -0.536 - 3TET C50 95 1.267 2.700 -0.666 - 3TET C51 96 1.356 2.780 -0.737 - 3TET C52 97 1.308 2.836 -0.864 - 3TET C53 98 1.183 2.805 -0.913 - 3TET O6 99 1.142 2.881 -1.024 - 3TET C54 100 1.024 2.835 -1.088 - 3TET C55 101 1.106 2.722 -0.843 - 3TET C56 102 1.139 2.671 -0.718 - 3TET C57 103 1.493 2.812 -0.694 - 3TET C58 104 1.586 2.711 -0.665 - 3TET C59 105 1.717 2.740 -0.632 - 3TET C60 106 1.763 2.874 -0.625 - 3TET C61 107 1.667 2.975 -0.644 - 3TET C62 108 1.538 2.943 -0.681 - 3TET C63 109 1.707 3.119 -0.619 - 3TET N3 110 1.649 3.155 -0.490 - 3TET C64 111 1.659 3.216 -0.731 - 3TET C65 112 1.278 2.495 -0.514 - 3TET C66 113 1.327 2.429 -0.399 - 3TET H39 114 1.514 2.677 -0.268 - 3TET H40 115 1.412 2.796 -0.451 - 3TET H41 116 1.376 2.898 -0.920 - 3TET H42 117 1.034 2.861 -1.194 - 3TET H43 118 0.928 2.873 -1.048 - 3TET H44 119 1.014 2.727 -1.076 - 3TET H45 120 1.001 2.703 -0.867 - 3TET H46 121 1.070 2.607 -0.664 - 3TET H47 122 1.570 2.605 -0.674 - 3TET H48 123 1.785 2.657 -0.610 - 3TET H49 124 1.863 2.895 -0.588 - 3TET H50 125 1.468 3.024 -0.698 - 3TET H51 126 1.817 3.122 -0.626 - 3TET H52 127 1.556 3.121 -0.467 - 3TET H53 128 1.553 3.239 -0.718 - 3TET H54 129 1.678 3.174 -0.829 - 3TET H55 130 1.713 3.311 -0.728 - 3TET H56 131 1.221 2.443 -0.591 - 3TET H57 132 1.311 2.324 -0.375 - 4TET C67 133 1.690 3.267 -0.416 - 4TET O7 134 1.800 3.314 -0.448 - 4TET C68 135 1.611 3.324 -0.304 - 4TET C69 136 1.657 3.447 -0.247 - 4TET C70 137 1.600 3.502 -0.134 - 4TET C71 138 1.493 3.438 -0.070 - 4TET C72 139 1.441 3.500 0.055 - 4TET C73 140 1.301 3.518 0.081 - 4TET C74 141 1.262 3.596 0.186 - 4TET C75 142 1.343 3.663 0.276 - 4TET O8 143 1.279 3.743 0.369 - 4TET C76 144 1.355 3.841 0.440 - 4TET C77 145 1.481 3.633 0.259 - 4TET C78 146 1.529 3.562 0.151 - 4TET C79 147 1.196 3.478 -0.013 - 4TET C80 148 1.077 3.416 0.036 - 4TET C81 149 0.971 3.383 -0.049 - 4TET C82 150 0.977 3.407 -0.186 - 4TET C83 151 1.092 3.476 -0.237 - 4TET C84 152 1.196 3.507 -0.149 - 4TET C85 153 1.111 3.504 -0.382 - 4TET N4 154 1.222 3.423 -0.426 - 4TET C86 155 1.127 3.652 -0.417 - 4TET C87 156 1.451 3.315 -0.120 - 4TET C88 157 1.510 3.258 -0.237 - 4TET H58 158 1.737 3.500 -0.297 - 4TET H59 159 1.646 3.591 -0.093 - 4TET H60 160 1.157 3.615 0.202 - 4TET H61 161 1.413 3.901 0.369 - 4TET H62 162 1.414 3.793 0.517 - 4TET H63 163 1.283 3.914 0.481 - 4TET H64 164 1.550 3.661 0.338 - 4TET H65 165 1.637 3.554 0.136 - 4TET H66 166 1.064 3.391 0.141 - 4TET H67 167 0.888 3.330 -0.004 - 4TET H68 168 0.899 3.375 -0.252 - 4TET H69 169 1.279 3.560 -0.192 - 4TET H70 170 1.023 3.470 -0.437 - 4TET H71 171 1.301 3.418 -0.361 - 4TET H72 172 1.058 3.710 -0.355 - 4TET H73 173 1.099 3.655 -0.522 - 4TET H74 174 1.226 3.694 -0.398 - 4TET H75 175 1.372 3.258 -0.072 - 4TET H76 176 1.480 3.157 -0.261 - 5CAP C89 177 1.704 2.905 -0.196 - 5CAP O9 178 1.618 2.975 -0.097 - 5CAP H77 179 1.727 2.801 -0.171 - 5CAP H78 180 1.793 2.967 -0.209 - 5CAP H79 181 1.647 2.913 -0.289 - 6CAP C90 182 1.204 3.201 -0.792 - 6CAP C91 183 1.111 3.165 -0.671 - 6CAP C92 184 1.148 3.037 -0.613 - 6CAP C93 185 0.974 3.161 -0.736 - 6CAP O10 186 1.109 3.272 -0.568 - 6CAP C94 187 1.224 3.319 -0.515 - 6CAP O11 188 1.329 3.265 -0.523 - 6CAP H80 189 1.194 3.308 -0.814 - 6CAP H81 190 1.185 3.150 -0.886 - 6CAP H82 191 1.307 3.167 -0.775 - 6CAP H83 192 1.092 3.027 -0.520 - 6CAP H84 193 1.254 3.034 -0.588 - 6CAP H85 194 1.117 2.953 -0.674 - 6CAP H86 195 0.961 3.239 -0.811 - 6CAP H87 196 0.958 3.067 -0.791 - 6CAP H88 197 0.890 3.169 -0.666 - 4.31930 4.31930 4.31930 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204000.0 - 197 - 1TET C1 1 1.608 2.930 -0.026 - 1TET O1 2 1.585 2.836 -0.094 - 1TET C2 3 1.505 2.981 0.069 - 1TET C3 4 1.379 2.916 0.087 - 1TET C4 5 1.282 2.979 0.168 - 1TET C5 6 1.301 3.101 0.229 - 1TET C6 7 1.200 3.173 0.308 - 1TET C7 8 1.205 3.213 0.446 - 1TET C8 9 1.098 3.276 0.508 - 1TET C9 10 0.981 3.287 0.437 - 1TET O2 11 0.868 3.343 0.499 - 1TET C10 12 0.829 3.274 0.618 - 1TET C11 13 0.972 3.247 0.303 - 1TET C12 14 1.081 3.199 0.237 - 1TET C13 15 1.326 3.188 0.527 - 1TET C14 16 1.384 3.297 0.600 - 1TET C15 17 1.490 3.276 0.685 - 1TET C16 18 1.545 3.147 0.698 - 1TET C17 19 1.492 3.040 0.626 - 1TET C18 20 1.384 3.062 0.538 - 1TET C19 21 1.560 2.907 0.644 - 1TET N1 22 1.661 2.907 0.540 - 1TET C20 23 1.461 2.789 0.628 - 1TET C21 24 1.425 3.161 0.215 - 1TET C22 25 1.526 3.100 0.138 - 1TET H1 26 1.366 2.823 0.032 - 1TET H2 27 1.184 2.938 0.190 - 1TET H3 28 1.104 3.320 0.607 - 1TET H4 29 0.902 3.283 0.700 - 1TET H5 30 0.810 3.170 0.593 - 1TET H6 31 0.741 3.321 0.665 - 1TET H7 32 0.872 3.245 0.262 - 1TET H8 33 1.064 3.169 0.135 - 1TET H9 34 1.343 3.398 0.598 - 1TET H10 35 1.534 3.352 0.749 - 1TET H11 36 1.628 3.122 0.762 - 1TET H12 37 1.338 2.980 0.484 - 1TET H13 38 1.610 2.894 0.741 - 1TET H14 39 1.633 2.945 0.449 - 1TET H15 40 1.411 2.766 0.723 - 1TET H16 41 1.523 2.701 0.608 - 1TET H17 42 1.393 2.800 0.543 - 1TET H18 43 1.444 3.243 0.283 - 1TET H19 44 1.625 3.145 0.138 - 2TET C23 45 1.752 2.802 0.526 - 2TET O3 46 1.774 2.727 0.623 - 2TET C24 47 1.825 2.788 0.398 - 2TET C25 48 1.896 2.671 0.372 - 2TET C26 49 1.954 2.653 0.248 - 2TET C27 50 1.953 2.750 0.146 - 2TET C28 51 2.034 2.744 0.023 - 2TET C29 52 2.029 2.644 -0.070 - 2TET C30 53 2.116 2.642 -0.184 - 2TET C31 54 2.208 2.746 -0.200 - 2TET O4 55 2.291 2.731 -0.311 - 2TET C32 56 2.402 2.819 -0.319 - 2TET C33 57 2.217 2.845 -0.100 - 2TET C34 58 2.131 2.848 0.009 - 2TET C35 59 1.927 2.529 -0.048 - 2TET C36 60 1.976 2.397 -0.055 - 2TET C37 61 1.884 2.297 -0.031 - 2TET C38 62 1.745 2.326 -0.010 - 2TET C39 63 1.689 2.460 -0.007 - 2TET C40 64 1.785 2.562 -0.030 - 2TET C41 65 1.540 2.483 0.020 - 2TET N2 66 1.473 2.549 -0.095 - 2TET C42 67 1.516 2.571 0.147 - 2TET C43 68 1.884 2.868 0.173 - 2TET C44 69 1.821 2.880 0.296 - 2TET H20 70 1.904 2.585 0.439 - 2TET H21 71 2.020 2.567 0.232 - 2TET H22 72 2.107 2.563 -0.259 - 2TET H23 73 2.461 2.822 -0.227 - 2TET H24 74 2.365 2.920 -0.340 - 2TET H25 75 2.474 2.782 -0.393 - 2TET H26 76 2.283 2.931 -0.108 - 2TET H27 77 2.147 2.920 0.088 - 2TET H28 78 2.082 2.376 -0.061 - 2TET H29 79 1.925 2.197 -0.025 - 2TET H30 80 1.684 2.238 0.008 - 2TET H31 81 1.757 2.667 -0.038 - 2TET H32 82 1.496 2.385 0.042 - 2TET H33 83 1.528 2.628 -0.129 - 2TET H34 84 1.410 2.567 0.173 - 2TET H35 85 1.548 2.674 0.126 - 2TET H36 86 1.576 2.531 0.231 - 2TET H37 87 1.890 2.949 0.101 - 2TET H38 88 1.765 2.971 0.314 - 3TET C45 89 1.377 2.493 -0.175 - 3TET O5 90 1.333 2.382 -0.137 - 3TET C46 91 1.348 2.548 -0.307 - 3TET C47 92 1.391 2.677 -0.341 - 3TET C48 93 1.363 2.725 -0.466 - 3TET C49 94 1.286 2.653 -0.562 - 3TET C50 95 1.248 2.715 -0.693 - 3TET C51 96 1.325 2.800 -0.766 - 3TET C52 97 1.271 2.866 -0.876 - 3TET C53 98 1.134 2.856 -0.914 - 3TET O6 99 1.073 2.915 -1.023 - 3TET C54 100 1.157 2.953 -1.133 - 3TET C55 101 1.053 2.763 -0.847 - 3TET C56 102 1.113 2.700 -0.734 - 3TET C57 103 1.469 2.815 -0.741 - 3TET C58 104 1.557 2.702 -0.747 - 3TET C59 105 1.694 2.723 -0.720 - 3TET C60 106 1.742 2.847 -0.681 - 3TET C61 107 1.655 2.955 -0.670 - 3TET C62 108 1.516 2.938 -0.703 - 3TET C63 109 1.715 3.091 -0.640 - 3TET N3 110 1.652 3.145 -0.523 - 3TET C64 111 1.702 3.194 -0.753 - 3TET C65 112 1.247 2.521 -0.534 - 3TET C66 113 1.281 2.468 -0.406 - 3TET H39 114 1.426 2.748 -0.267 - 3TET H40 115 1.392 2.827 -0.487 - 3TET H41 116 1.334 2.935 -0.930 - 3TET H42 117 1.094 2.973 -1.220 - 3TET H43 118 1.237 2.880 -1.154 - 3TET H44 119 1.209 3.048 -1.118 - 3TET H45 120 0.949 2.746 -0.873 - 3TET H46 121 1.047 2.641 -0.671 - 3TET H47 122 1.520 2.602 -0.768 - 3TET H48 123 1.763 2.641 -0.735 - 3TET H49 124 1.850 2.856 -0.669 - 3TET H50 125 1.451 3.024 -0.692 - 3TET H51 126 1.820 3.071 -0.620 - 3TET H52 127 1.552 3.138 -0.508 - 3TET H53 128 1.730 3.158 -0.852 - 3TET H54 129 1.762 3.284 -0.739 - 3TET H55 130 1.597 3.225 -0.753 - 3TET H56 131 1.195 2.458 -0.606 - 3TET H57 132 1.250 2.366 -0.384 - 4TET C67 133 1.715 3.241 -0.446 - 4TET O7 134 1.821 3.281 -0.489 - 4TET C68 135 1.653 3.299 -0.329 - 4TET C69 136 1.696 3.429 -0.284 - 4TET C70 137 1.641 3.489 -0.169 - 4TET C71 138 1.531 3.425 -0.106 - 4TET C72 139 1.474 3.479 0.018 - 4TET C73 140 1.334 3.503 0.029 - 4TET C74 141 1.284 3.531 0.160 - 4TET C75 142 1.363 3.549 0.266 - 4TET O8 143 1.322 3.583 0.391 - 4TET C76 144 1.185 3.630 0.420 - 4TET C77 145 1.503 3.530 0.250 - 4TET C78 146 1.553 3.490 0.124 - 4TET C79 147 1.231 3.499 -0.081 - 4TET C80 148 1.103 3.445 -0.062 - 4TET C81 149 1.014 3.446 -0.166 - 4TET C82 150 1.047 3.484 -0.290 - 4TET C83 151 1.177 3.533 -0.318 - 4TET C84 152 1.271 3.537 -0.210 - 4TET C85 153 1.228 3.557 -0.456 - 4TET N4 154 1.309 3.443 -0.498 - 4TET C86 155 1.299 3.692 -0.474 - 4TET C87 156 1.487 3.304 -0.150 - 4TET C88 157 1.544 3.241 -0.261 - 4TET H58 158 1.773 3.477 -0.344 - 4TET H59 159 1.676 3.581 -0.124 - 4TET H60 160 1.178 3.545 0.171 - 4TET H61 161 1.112 3.551 0.400 - 4TET H62 162 1.156 3.720 0.365 - 4TET H63 163 1.190 3.651 0.527 - 4TET H64 164 1.572 3.542 0.334 - 4TET H65 165 1.661 3.481 0.113 - 4TET H66 166 1.062 3.404 0.030 - 4TET H67 167 0.913 3.408 -0.145 - 4TET H68 168 0.975 3.460 -0.368 - 4TET H69 169 1.370 3.572 -0.239 - 4TET H70 170 1.147 3.558 -0.529 - 4TET H71 171 1.409 3.461 -0.506 - 4TET H72 172 1.399 3.687 -0.429 - 4TET H73 173 1.238 3.773 -0.434 - 4TET H74 174 1.309 3.707 -0.582 - 4TET H75 175 1.403 3.259 -0.100 - 4TET H76 176 1.513 3.139 -0.285 - 5CAP C89 177 1.781 2.990 -0.161 - 5CAP O9 178 1.712 3.011 -0.042 - 5CAP H77 179 1.863 2.918 -0.153 - 5CAP H78 180 1.826 3.081 -0.200 - 5CAP H79 181 1.722 2.961 -0.249 - 6CAP C90 182 1.137 3.062 -0.619 - 6CAP C91 183 1.089 3.158 -0.512 - 6CAP C92 184 1.119 3.105 -0.373 - 6CAP C93 185 0.931 3.161 -0.525 - 6CAP O10 186 1.144 3.294 -0.528 - 6CAP C94 187 1.273 3.315 -0.523 - 6CAP O11 188 1.365 3.239 -0.540 - 6CAP H80 189 1.117 3.106 -0.718 - 6CAP H81 190 1.076 2.972 -0.607 - 6CAP H82 191 1.242 3.035 -0.605 - 6CAP H83 192 1.060 3.167 -0.305 - 6CAP H84 193 1.226 3.106 -0.349 - 6CAP H85 194 1.082 3.002 -0.371 - 6CAP H86 195 0.899 3.195 -0.623 - 6CAP H87 196 0.879 3.068 -0.504 - 6CAP H88 197 0.893 3.230 -0.450 - 4.31220 4.31220 4.31220 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204400.0 - 197 - 1TET C1 1 1.611 2.988 -0.017 - 1TET O1 2 1.605 2.890 -0.088 - 1TET C2 3 1.496 3.007 0.080 - 1TET C3 4 1.386 2.921 0.078 - 1TET C4 5 1.271 2.949 0.152 - 1TET C5 6 1.265 3.064 0.231 - 1TET C6 7 1.141 3.099 0.298 - 1TET C7 8 1.138 3.139 0.435 - 1TET C8 9 1.022 3.190 0.492 - 1TET C9 10 0.897 3.194 0.419 - 1TET O2 11 0.781 3.218 0.492 - 1TET C10 12 0.655 3.214 0.425 - 1TET C11 13 0.900 3.158 0.279 - 1TET C12 14 1.020 3.113 0.229 - 1TET C13 15 1.252 3.124 0.530 - 1TET C14 16 1.284 3.227 0.613 - 1TET C15 17 1.391 3.209 0.701 - 1TET C16 18 1.457 3.084 0.717 - 1TET C17 19 1.416 2.976 0.637 - 1TET C18 20 1.311 2.995 0.538 - 1TET C19 21 1.474 2.833 0.656 - 1TET N1 22 1.559 2.817 0.535 - 1TET C20 23 1.369 2.720 0.658 - 1TET C21 24 1.373 3.155 0.228 - 1TET C22 25 1.489 3.126 0.153 - 1TET H1 26 1.385 2.830 0.019 - 1TET H2 27 1.182 2.889 0.136 - 1TET H3 28 1.017 3.216 0.598 - 1TET H4 29 0.631 3.111 0.396 - 1TET H5 30 0.648 3.280 0.338 - 1TET H6 31 0.581 3.244 0.501 - 1TET H7 32 0.814 3.139 0.217 - 1TET H8 33 1.017 3.085 0.123 - 1TET H9 34 1.233 3.323 0.598 - 1TET H10 35 1.427 3.290 0.763 - 1TET H11 36 1.534 3.067 0.791 - 1TET H12 37 1.281 2.913 0.473 - 1TET H13 38 1.529 2.830 0.750 - 1TET H14 39 1.545 2.888 0.463 - 1TET H15 40 1.323 2.694 0.562 - 1TET H16 41 1.284 2.756 0.714 - 1TET H17 42 1.413 2.633 0.709 - 1TET H18 43 1.365 3.249 0.281 - 1TET H19 44 1.568 3.200 0.139 - 2TET C23 45 1.678 2.744 0.541 - 2TET O3 46 1.698 2.670 0.639 - 2TET C24 47 1.768 2.764 0.431 - 2TET C25 48 1.865 2.666 0.406 - 2TET C26 49 1.958 2.683 0.300 - 2TET C27 50 1.951 2.801 0.225 - 2TET C28 51 2.058 2.829 0.124 - 2TET C29 52 2.075 2.750 0.008 - 2TET C30 53 2.176 2.783 -0.076 - 2TET C31 54 2.261 2.891 -0.052 - 2TET O4 55 2.364 2.921 -0.141 - 2TET C32 56 2.379 3.061 -0.171 - 2TET C33 57 2.235 2.971 0.056 - 2TET C34 58 2.135 2.940 0.145 - 2TET C35 59 1.987 2.631 -0.022 - 2TET C36 60 2.045 2.513 -0.071 - 2TET C37 61 1.964 2.403 -0.098 - 2TET C38 62 1.826 2.408 -0.071 - 2TET C39 63 1.761 2.521 -0.024 - 2TET C40 64 1.847 2.634 -0.001 - 2TET C41 65 1.619 2.517 0.018 - 2TET N2 66 1.532 2.585 -0.076 - 2TET C42 67 1.609 2.581 0.157 - 2TET C43 68 1.854 2.899 0.256 - 2TET C44 69 1.766 2.885 0.356 - 2TET H20 70 1.866 2.579 0.472 - 2TET H21 71 2.036 2.612 0.277 - 2TET H22 72 2.189 2.718 -0.162 - 2TET H23 73 2.431 3.072 -0.266 - 2TET H24 74 2.445 3.122 -0.107 - 2TET H25 75 2.276 3.097 -0.169 - 2TET H26 76 2.302 3.056 0.071 - 2TET H27 77 2.106 3.002 0.229 - 2TET H28 78 2.153 2.505 -0.079 - 2TET H29 79 2.010 2.309 -0.125 - 2TET H30 80 1.775 2.316 -0.094 - 2TET H31 81 1.804 2.726 0.036 - 2TET H32 82 1.590 2.413 0.040 - 2TET H33 83 1.556 2.678 -0.111 - 2TET H34 84 1.507 2.584 0.197 - 2TET H35 85 1.646 2.683 0.151 - 2TET H36 86 1.669 2.538 0.238 - 2TET H37 87 1.856 2.986 0.191 - 2TET H38 88 1.687 2.958 0.370 - 3TET C45 89 1.423 2.524 -0.134 - 3TET O5 90 1.378 2.415 -0.090 - 3TET C46 91 1.359 2.573 -0.257 - 3TET C47 92 1.389 2.701 -0.311 - 3TET C48 93 1.325 2.744 -0.421 - 3TET C49 94 1.232 2.665 -0.492 - 3TET C50 95 1.164 2.721 -0.610 - 3TET C51 96 1.225 2.785 -0.720 - 3TET C52 97 1.143 2.843 -0.819 - 3TET C53 98 1.004 2.835 -0.814 - 3TET O6 99 0.917 2.887 -0.904 - 3TET C54 100 0.956 2.928 -1.034 - 3TET C55 101 0.947 2.766 -0.709 - 3TET C56 102 1.022 2.707 -0.609 - 3TET C57 103 1.374 2.799 -0.728 - 3TET C58 104 1.456 2.689 -0.720 - 3TET C59 105 1.594 2.697 -0.727 - 3TET C60 106 1.654 2.822 -0.738 - 3TET C61 107 1.571 2.938 -0.750 - 3TET C62 108 1.429 2.929 -0.744 - 3TET C63 109 1.644 3.073 -0.763 - 3TET N3 110 1.617 3.158 -0.648 - 3TET C64 111 1.610 3.149 -0.891 - 3TET C65 112 1.208 2.534 -0.449 - 3TET C66 113 1.274 2.487 -0.332 - 3TET H39 114 1.452 2.775 -0.263 - 3TET H40 115 1.352 2.842 -0.459 - 3TET H41 116 1.189 2.910 -0.890 - 3TET H42 117 0.868 2.948 -1.096 - 3TET H43 118 1.010 2.850 -1.089 - 3TET H44 119 1.018 3.017 -1.030 - 3TET H45 120 0.840 2.750 -0.706 - 3TET H46 121 0.973 2.653 -0.529 - 3TET H47 122 1.417 2.592 -0.692 - 3TET H48 123 1.658 2.610 -0.716 - 3TET H49 124 1.760 2.824 -0.757 - 3TET H50 125 1.375 3.023 -0.742 - 3TET H51 126 1.751 3.056 -0.774 - 3TET H52 127 1.522 3.167 -0.613 - 3TET H53 128 1.641 3.098 -0.983 - 3TET H54 129 1.657 3.247 -0.887 - 3TET H55 130 1.502 3.167 -0.903 - 3TET H56 131 1.135 2.471 -0.498 - 3TET H57 132 1.259 2.383 -0.304 - 4TET C67 133 1.714 3.199 -0.562 - 4TET O7 134 1.832 3.189 -0.596 - 4TET C68 135 1.680 3.252 -0.422 - 4TET C69 136 1.766 3.344 -0.363 - 4TET C70 137 1.737 3.396 -0.230 - 4TET C71 138 1.629 3.353 -0.161 - 4TET C72 139 1.599 3.406 -0.026 - 4TET C73 140 1.469 3.441 0.019 - 4TET C74 141 1.448 3.477 0.157 - 4TET C75 142 1.560 3.473 0.243 - 4TET O8 143 1.535 3.496 0.377 - 4TET C76 144 1.623 3.419 0.469 - 4TET C77 145 1.693 3.456 0.196 - 4TET C78 146 1.708 3.419 0.059 - 4TET C79 147 1.348 3.446 -0.064 - 4TET C80 148 1.230 3.389 -0.024 - 4TET C81 149 1.120 3.383 -0.116 - 4TET C82 150 1.130 3.443 -0.243 - 4TET C83 151 1.247 3.509 -0.282 - 4TET C84 152 1.354 3.513 -0.192 - 4TET C85 153 1.254 3.570 -0.420 - 4TET N4 154 1.343 3.480 -0.501 - 4TET C86 155 1.311 3.705 -0.423 - 4TET C87 156 1.540 3.263 -0.221 - 4TET C88 157 1.567 3.219 -0.353 - 4TET H58 158 1.855 3.374 -0.417 - 4TET H59 159 1.803 3.469 -0.184 - 4TET H60 160 1.352 3.502 0.200 - 4TET H61 161 1.708 3.477 0.507 - 4TET H62 162 1.664 3.329 0.422 - 4TET H63 163 1.566 3.390 0.558 - 4TET H64 164 1.778 3.453 0.263 - 4TET H65 165 1.810 3.413 0.024 - 4TET H66 166 1.227 3.342 0.073 - 4TET H67 167 1.027 3.337 -0.088 - 4TET H68 168 1.046 3.435 -0.311 - 4TET H69 169 1.440 3.564 -0.234 - 4TET H70 170 1.155 3.582 -0.462 - 4TET H71 171 1.444 3.487 -0.494 - 4TET H72 172 1.420 3.703 -0.412 - 4TET H73 173 1.274 3.767 -0.340 - 4TET H74 174 1.288 3.751 -0.520 - 4TET H75 175 1.453 3.228 -0.166 - 4TET H76 176 1.490 3.170 -0.410 - 5CAP C89 177 1.811 3.068 -0.109 - 5CAP O9 178 1.717 3.071 -0.002 - 5CAP H77 179 1.767 3.071 -0.209 - 5CAP H78 180 1.876 2.979 -0.108 - 5CAP H79 181 1.872 3.158 -0.108 - 6CAP C90 182 1.139 3.226 -0.782 - 6CAP C91 183 1.107 3.236 -0.634 - 6CAP C92 184 1.153 3.113 -0.558 - 6CAP C93 185 0.949 3.254 -0.620 - 6CAP O10 186 1.159 3.356 -0.574 - 6CAP C94 187 1.295 3.364 -0.559 - 6CAP O11 188 1.379 3.302 -0.617 - 6CAP H80 189 1.091 3.136 -0.822 - 6CAP H81 190 1.246 3.216 -0.802 - 6CAP H82 191 1.108 3.311 -0.842 - 6CAP H83 192 1.257 3.085 -0.581 - 6CAP H84 193 1.088 3.033 -0.593 - 6CAP H85 194 1.138 3.135 -0.452 - 6CAP H86 195 0.928 3.266 -0.513 - 6CAP H87 196 0.919 3.342 -0.678 - 6CAP H88 197 0.897 3.170 -0.666 - 4.33269 4.33269 4.33269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 207000.0 - 197 - 1TET C1 1 1.388 2.338 0.328 - 1TET O1 2 1.510 2.334 0.309 - 1TET C2 3 1.347 2.336 0.467 - 1TET C3 4 1.437 2.334 0.578 - 1TET C4 5 1.398 2.343 0.714 - 1TET C5 6 1.263 2.336 0.745 - 1TET C6 7 1.228 2.328 0.892 - 1TET C7 8 1.121 2.398 0.959 - 1TET C8 9 1.090 2.362 1.089 - 1TET C9 10 1.170 2.270 1.160 - 1TET O2 11 1.155 2.238 1.293 - 1TET C10 12 1.151 2.351 1.383 - 1TET C11 13 1.273 2.202 1.095 - 1TET C12 14 1.301 2.231 0.965 - 1TET C13 15 1.046 2.505 0.892 - 1TET C14 16 0.904 2.496 0.885 - 1TET C15 17 0.838 2.593 0.816 - 1TET C16 18 0.896 2.707 0.761 - 1TET C17 19 1.029 2.726 0.782 - 1TET C18 20 1.102 2.626 0.842 - 1TET C19 21 1.104 2.850 0.744 - 1TET N1 22 1.212 2.821 0.649 - 1TET C20 23 1.168 2.914 0.866 - 1TET C21 24 1.169 2.337 0.641 - 1TET C22 25 1.207 2.342 0.506 - 1TET H1 26 1.542 2.335 0.554 - 1TET H2 27 1.471 2.350 0.794 - 1TET H3 28 1.020 2.419 1.149 - 1TET H4 29 1.167 2.313 1.485 - 1TET H5 30 1.056 2.407 1.381 - 1TET H6 31 1.243 2.409 1.368 - 1TET H7 32 1.328 2.124 1.144 - 1TET H8 33 1.383 2.178 0.917 - 1TET H9 34 0.855 2.406 0.919 - 1TET H10 35 0.731 2.579 0.809 - 1TET H11 36 0.848 2.786 0.705 - 1TET H12 37 1.207 2.632 0.869 - 1TET H13 38 1.030 2.917 0.695 - 1TET H14 39 1.277 2.746 0.671 - 1TET H15 40 1.202 3.016 0.851 - 1TET H16 41 1.253 2.855 0.902 - 1TET H17 42 1.098 2.917 0.951 - 1TET H18 43 1.064 2.348 0.668 - 1TET H19 44 1.133 2.337 0.426 - 2TET C23 45 1.227 2.874 0.527 - 2TET O3 46 1.132 2.947 0.488 - 2TET C24 47 1.340 2.840 0.442 - 2TET C25 48 1.361 2.915 0.324 - 2TET C26 49 1.480 2.889 0.253 - 2TET C27 50 1.570 2.784 0.294 - 2TET C28 51 1.692 2.755 0.213 - 2TET C29 52 1.784 2.848 0.170 - 2TET C30 53 1.899 2.807 0.100 - 2TET C31 54 1.925 2.673 0.074 - 2TET O4 55 2.036 2.641 0.003 - 2TET C32 56 2.059 2.508 -0.046 - 2TET C33 57 1.833 2.579 0.123 - 2TET C34 58 1.718 2.616 0.191 - 2TET C35 59 1.767 2.991 0.191 - 2TET C36 60 1.734 3.055 0.313 - 2TET C37 61 1.705 3.188 0.320 - 2TET C38 62 1.710 3.270 0.203 - 2TET C39 63 1.746 3.212 0.076 - 2TET C40 64 1.779 3.075 0.077 - 2TET C41 65 1.764 3.297 -0.050 - 2TET N2 66 1.673 3.244 -0.154 - 2TET C42 67 1.911 3.305 -0.101 - 2TET C43 68 1.538 2.702 0.402 - 2TET C44 69 1.424 2.740 0.480 - 2TET H20 70 1.302 2.998 0.288 - 2TET H21 71 1.504 2.954 0.169 - 2TET H22 72 1.982 2.867 0.061 - 2TET H23 73 2.154 2.500 -0.101 - 2TET H24 74 1.969 2.478 -0.099 - 2TET H25 75 2.066 2.437 0.037 - 2TET H26 76 1.838 2.472 0.109 - 2TET H27 77 1.649 2.540 0.227 - 2TET H28 78 1.724 3.000 0.406 - 2TET H29 79 1.687 3.235 0.417 - 2TET H30 80 1.695 3.377 0.208 - 2TET H31 81 1.821 3.031 -0.013 - 2TET H32 82 1.726 3.397 -0.028 - 2TET H33 83 1.692 3.158 -0.204 - 2TET H34 84 1.931 3.232 -0.181 - 2TET H35 85 1.977 3.288 -0.015 - 2TET H36 86 1.929 3.407 -0.135 - 2TET H37 87 1.596 2.616 0.432 - 2TET H38 88 1.397 2.678 0.565 - 3TET C45 89 1.564 3.307 -0.204 - 3TET O5 90 1.540 3.423 -0.175 - 3TET C46 91 1.466 3.234 -0.286 - 3TET C47 92 1.365 3.298 -0.359 - 3TET C48 93 1.268 3.221 -0.425 - 3TET C49 94 1.268 3.081 -0.428 - 3TET C50 95 1.165 3.009 -0.494 - 3TET C51 96 1.194 2.904 -0.586 - 3TET C52 97 1.092 2.838 -0.656 - 3TET C53 98 0.955 2.882 -0.636 - 3TET O6 99 0.850 2.831 -0.707 - 3TET C54 100 0.851 2.701 -0.752 - 3TET C55 101 0.931 2.980 -0.542 - 3TET C56 102 1.033 3.042 -0.468 - 3TET C57 103 1.326 2.852 -0.619 - 3TET C58 104 1.342 2.713 -0.613 - 3TET C59 105 1.473 2.658 -0.644 - 3TET C60 106 1.577 2.738 -0.688 - 3TET C61 107 1.561 2.877 -0.693 - 3TET C62 108 1.438 2.930 -0.658 - 3TET C63 109 1.682 2.962 -0.728 - 3TET N3 110 1.667 3.102 -0.683 - 3TET C64 111 1.693 2.968 -0.883 - 3TET C65 112 1.367 3.019 -0.356 - 3TET C66 113 1.470 3.098 -0.287 - 3TET H39 114 1.350 3.405 -0.362 - 3TET H40 115 1.190 3.283 -0.470 - 3TET H41 116 1.121 2.761 -0.726 - 3TET H42 117 0.746 2.680 -0.776 - 3TET H43 118 0.877 2.629 -0.673 - 3TET H44 119 0.904 2.688 -0.846 - 3TET H45 120 0.827 3.008 -0.531 - 3TET H46 121 1.004 3.116 -0.395 - 3TET H47 122 1.266 2.645 -0.576 - 3TET H48 123 1.492 2.554 -0.623 - 3TET H49 124 1.672 2.687 -0.705 - 3TET H50 125 1.422 3.037 -0.657 - 3TET H51 126 1.766 2.907 -0.685 - 3TET H52 127 1.651 3.177 -0.749 - 3TET H53 128 1.602 3.001 -0.933 - 3TET H54 129 1.712 2.870 -0.927 - 3TET H55 130 1.777 3.034 -0.910 - 3TET H56 131 1.361 2.910 -0.346 - 3TET H57 132 1.546 3.042 -0.237 - 4TET C67 133 1.710 3.144 -0.560 - 4TET O7 134 1.751 3.062 -0.478 - 4TET C68 135 1.704 3.285 -0.530 - 4TET C69 136 1.805 3.329 -0.446 - 4TET C70 137 1.807 3.467 -0.409 - 4TET C71 138 1.715 3.562 -0.457 - 4TET C72 139 1.721 3.705 -0.423 - 4TET C73 140 1.695 3.815 -0.508 - 4TET C74 141 1.700 3.948 -0.462 - 4TET C75 142 1.738 3.980 -0.332 - 4TET O8 143 1.740 4.109 -0.281 - 4TET C76 144 1.634 4.193 -0.333 - 4TET C77 145 1.774 3.875 -0.244 - 4TET C78 146 1.765 3.741 -0.290 - 4TET C79 147 1.666 3.799 -0.655 - 4TET C80 148 1.556 3.868 -0.715 - 4TET C81 149 1.514 3.849 -0.850 - 4TET C82 150 1.590 3.757 -0.931 - 4TET C83 151 1.705 3.695 -0.870 - 4TET C84 152 1.740 3.712 -0.733 - 4TET C85 153 1.779 3.590 -0.945 - 4TET N4 154 1.738 3.459 -0.897 - 4TET C86 155 1.933 3.609 -0.932 - 4TET C87 156 1.607 3.515 -0.528 - 4TET C88 157 1.605 3.377 -0.569 - 4TET H58 158 1.881 3.263 -0.406 - 4TET H59 159 1.887 3.503 -0.343 - 4TET H60 160 1.673 4.025 -0.534 - 4TET H61 161 1.639 4.209 -0.442 - 4TET H62 162 1.645 4.292 -0.286 - 4TET H63 163 1.531 4.164 -0.311 - 4TET H64 164 1.814 3.903 -0.147 - 4TET H65 165 1.788 3.658 -0.223 - 4TET H66 166 1.500 3.935 -0.652 - 4TET H67 167 1.428 3.899 -0.892 - 4TET H68 168 1.562 3.730 -1.032 - 4TET H69 169 1.825 3.664 -0.684 - 4TET H70 170 1.748 3.606 -1.048 - 4TET H71 171 1.775 3.430 -0.806 - 4TET H72 172 1.998 3.538 -0.985 - 4TET H73 173 1.966 3.590 -0.829 - 4TET H74 174 1.957 3.705 -0.979 - 4TET H75 175 1.528 3.580 -0.564 - 4TET H76 176 1.521 3.343 -0.627 - 5CAP C89 177 1.334 2.268 0.113 - 5CAP O9 178 1.291 2.334 0.231 - 5CAP H77 179 1.356 2.165 0.141 - 5CAP H78 180 1.420 2.315 0.064 - 5CAP H79 181 1.250 2.273 0.043 - 6CAP C90 182 1.324 3.386 -0.971 - 6CAP C91 183 1.430 3.390 -1.082 - 6CAP C92 184 1.385 3.488 -1.191 - 6CAP C93 185 1.449 3.246 -1.134 - 6CAP O10 186 1.561 3.435 -1.049 - 6CAP C94 187 1.626 3.395 -0.941 - 6CAP O11 188 1.628 3.286 -0.891 - 6CAP H80 189 1.356 3.320 -0.889 - 6CAP H81 190 1.226 3.352 -1.006 - 6CAP H82 191 1.321 3.486 -0.929 - 6CAP H83 192 1.371 3.584 -1.141 - 6CAP H84 193 1.292 3.457 -1.241 - 6CAP H85 194 1.456 3.500 -1.273 - 6CAP H86 195 1.500 3.181 -1.062 - 6CAP H87 196 1.352 3.202 -1.159 - 6CAP H88 197 1.508 3.243 -1.226 - 4.32170 4.32170 4.32170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 209600.0 - 197 - 1TET C1 1 1.575 2.927 -0.007 - 1TET O1 2 1.565 2.806 -0.030 - 1TET C2 3 1.488 2.984 0.092 - 1TET C3 4 1.371 2.914 0.140 - 1TET C4 5 1.282 2.983 0.226 - 1TET C5 6 1.309 3.119 0.273 - 1TET C6 7 1.215 3.189 0.361 - 1TET C7 8 1.258 3.245 0.486 - 1TET C8 9 1.162 3.318 0.561 - 1TET C9 10 1.034 3.326 0.516 - 1TET O2 11 0.951 3.380 0.609 - 1TET C10 12 0.826 3.310 0.641 - 1TET C11 13 0.994 3.276 0.391 - 1TET C12 14 1.084 3.202 0.312 - 1TET C13 15 1.393 3.223 0.546 - 1TET C14 16 1.475 3.335 0.589 - 1TET C15 17 1.598 3.318 0.655 - 1TET C16 18 1.640 3.185 0.687 - 1TET C17 19 1.567 3.074 0.636 - 1TET C18 20 1.444 3.096 0.567 - 1TET C19 21 1.622 2.937 0.660 - 1TET N1 22 1.682 2.906 0.530 - 1TET C20 23 1.521 2.825 0.705 - 1TET C21 24 1.428 3.177 0.237 - 1TET C22 25 1.517 3.111 0.145 - 1TET H1 26 1.356 2.811 0.112 - 1TET H2 27 1.193 2.935 0.265 - 1TET H3 28 1.186 3.368 0.654 - 1TET H4 29 0.847 3.203 0.633 - 1TET H5 30 0.741 3.330 0.575 - 1TET H6 31 0.796 3.334 0.742 - 1TET H7 32 0.892 3.280 0.355 - 1TET H8 33 1.061 3.145 0.222 - 1TET H9 34 1.445 3.436 0.563 - 1TET H10 35 1.665 3.402 0.672 - 1TET H11 36 1.733 3.158 0.734 - 1TET H12 37 1.385 3.011 0.532 - 1TET H13 38 1.704 2.929 0.732 - 1TET H14 39 1.654 2.970 0.456 - 1TET H15 40 1.462 2.801 0.616 - 1TET H16 41 1.458 2.859 0.787 - 1TET H17 42 1.571 2.735 0.741 - 1TET H18 43 1.445 3.274 0.282 - 1TET H19 44 1.600 3.167 0.105 - 2TET C23 45 1.778 2.809 0.506 - 2TET O3 46 1.801 2.733 0.599 - 2TET C24 47 1.832 2.796 0.371 - 2TET C25 48 1.896 2.679 0.336 - 2TET C26 49 1.950 2.658 0.207 - 2TET C27 50 1.936 2.761 0.111 - 2TET C28 51 2.005 2.741 -0.019 - 2TET C29 52 2.000 2.624 -0.095 - 2TET C30 53 2.074 2.628 -0.217 - 2TET C31 54 2.160 2.736 -0.256 - 2TET O4 55 2.239 2.739 -0.366 - 2TET C32 56 2.233 2.628 -0.450 - 2TET C33 57 2.167 2.842 -0.173 - 2TET C34 58 2.090 2.849 -0.055 - 2TET C35 59 1.910 2.507 -0.063 - 2TET C36 60 1.960 2.372 -0.069 - 2TET C37 61 1.876 2.269 -0.035 - 2TET C38 62 1.746 2.295 0.008 - 2TET C39 63 1.692 2.424 0.011 - 2TET C40 64 1.778 2.529 -0.022 - 2TET C41 65 1.551 2.440 0.053 - 2TET N2 66 1.479 2.502 -0.058 - 2TET C42 67 1.547 2.527 0.181 - 2TET C43 68 1.880 2.879 0.149 - 2TET C44 69 1.831 2.900 0.275 - 2TET H20 70 1.908 2.600 0.410 - 2TET H21 71 2.003 2.568 0.178 - 2TET H22 72 2.066 2.539 -0.279 - 2TET H23 73 2.285 2.646 -0.545 - 2TET H24 74 2.127 2.605 -0.460 - 2TET H25 75 2.295 2.553 -0.400 - 2TET H26 76 2.227 2.927 -0.201 - 2TET H27 77 2.108 2.935 0.008 - 2TET H28 78 2.064 2.352 -0.091 - 2TET H29 79 1.920 2.169 -0.032 - 2TET H30 80 1.693 2.207 0.044 - 2TET H31 81 1.743 2.631 -0.026 - 2TET H32 82 1.498 2.346 0.072 - 2TET H33 83 1.502 2.600 -0.074 - 2TET H34 84 1.615 2.487 0.256 - 2TET H35 85 1.447 2.521 0.225 - 2TET H36 86 1.577 2.631 0.166 - 2TET H37 87 1.877 2.969 0.086 - 2TET H38 88 1.787 2.997 0.296 - 3TET C45 89 1.402 2.436 -0.155 - 3TET O5 90 1.369 2.321 -0.136 - 3TET C46 91 1.367 2.502 -0.281 - 3TET C47 92 1.383 2.643 -0.298 - 3TET C48 93 1.359 2.708 -0.418 - 3TET C49 94 1.307 2.633 -0.526 - 3TET C50 95 1.272 2.697 -0.654 - 3TET C51 96 1.361 2.790 -0.722 - 3TET C52 97 1.323 2.827 -0.852 - 3TET C53 98 1.206 2.786 -0.915 - 3TET O6 99 1.171 2.819 -1.042 - 3TET C54 100 1.262 2.902 -1.114 - 3TET C55 101 1.120 2.700 -0.845 - 3TET C56 102 1.150 2.661 -0.714 - 3TET C57 103 1.488 2.836 -0.672 - 3TET C58 104 1.592 2.742 -0.637 - 3TET C59 105 1.717 2.788 -0.601 - 3TET C60 106 1.747 2.928 -0.598 - 3TET C61 107 1.645 3.019 -0.625 - 3TET C62 108 1.517 2.973 -0.665 - 3TET C63 109 1.692 3.157 -0.632 - 3TET N3 110 1.639 3.221 -0.511 - 3TET C64 111 1.661 3.236 -0.757 - 3TET C65 112 1.281 2.494 -0.511 - 3TET C66 113 1.311 2.431 -0.396 - 3TET H39 114 1.430 2.703 -0.220 - 3TET H40 115 1.374 2.816 -0.427 - 3TET H41 116 1.401 2.883 -0.904 - 3TET H42 117 1.215 2.920 -1.211 - 3TET H43 118 1.358 2.854 -1.139 - 3TET H44 119 1.281 2.998 -1.066 - 3TET H45 120 1.035 2.666 -0.903 - 3TET H46 121 1.077 2.599 -0.663 - 3TET H47 122 1.582 2.634 -0.636 - 3TET H48 123 1.799 2.716 -0.598 - 3TET H49 124 1.849 2.955 -0.572 - 3TET H50 125 1.440 3.045 -0.691 - 3TET H51 126 1.802 3.160 -0.625 - 3TET H52 127 1.542 3.201 -0.486 - 3TET H53 128 1.562 3.213 -0.795 - 3TET H54 129 1.735 3.210 -0.833 - 3TET H55 130 1.670 3.342 -0.733 - 3TET H56 131 1.225 2.440 -0.586 - 3TET H57 132 1.297 2.324 -0.385 - 4TET C67 133 1.708 3.312 -0.432 - 4TET O7 134 1.823 3.352 -0.457 - 4TET C68 135 1.638 3.362 -0.310 - 4TET C69 136 1.664 3.488 -0.257 - 4TET C70 137 1.595 3.535 -0.147 - 4TET C71 138 1.509 3.450 -0.076 - 4TET C72 139 1.442 3.498 0.047 - 4TET C73 140 1.300 3.496 0.065 - 4TET C74 141 1.251 3.542 0.193 - 4TET C75 142 1.342 3.577 0.293 - 4TET O8 143 1.311 3.609 0.421 - 4TET C76 144 1.175 3.633 0.442 - 4TET C77 145 1.478 3.576 0.272 - 4TET C78 146 1.530 3.538 0.148 - 4TET C79 147 1.198 3.466 -0.043 - 4TET C80 148 1.073 3.412 -0.010 - 4TET C81 149 0.976 3.395 -0.109 - 4TET C82 150 1.002 3.437 -0.242 - 4TET C83 151 1.125 3.494 -0.283 - 4TET C84 152 1.225 3.509 -0.180 - 4TET C85 153 1.146 3.515 -0.427 - 4TET N4 154 1.253 3.422 -0.456 - 4TET C86 155 1.185 3.653 -0.464 - 4TET C87 156 1.485 3.323 -0.124 - 4TET C88 157 1.545 3.280 -0.242 - 4TET H58 158 1.736 3.554 -0.306 - 4TET H59 159 1.613 3.635 -0.106 - 4TET H60 160 1.145 3.548 0.213 - 4TET H61 161 1.109 3.548 0.424 - 4TET H62 162 1.152 3.725 0.388 - 4TET H63 163 1.160 3.663 0.546 - 4TET H64 164 1.541 3.624 0.346 - 4TET H65 165 1.636 3.537 0.134 - 4TET H66 166 1.058 3.386 0.094 - 4TET H67 167 0.878 3.353 -0.086 - 4TET H68 168 0.929 3.415 -0.319 - 4TET H69 169 1.315 3.553 -0.222 - 4TET H70 170 1.054 3.489 -0.481 - 4TET H71 171 1.315 3.398 -0.379 - 4TET H72 172 1.285 3.676 -0.425 - 4TET H73 173 1.115 3.728 -0.426 - 4TET H74 174 1.179 3.660 -0.573 - 4TET H75 175 1.422 3.251 -0.071 - 4TET H76 176 1.522 3.179 -0.273 - 5CAP C89 177 1.732 2.966 -0.189 - 5CAP O9 178 1.668 3.006 -0.066 - 5CAP H77 179 1.649 2.940 -0.255 - 5CAP H78 180 1.803 2.882 -0.183 - 5CAP H79 181 1.783 3.052 -0.233 - 6CAP C90 182 1.207 3.192 -0.811 - 6CAP C91 183 1.113 3.184 -0.689 - 6CAP C92 184 1.122 3.051 -0.614 - 6CAP C93 185 0.963 3.196 -0.735 - 6CAP O10 186 1.124 3.300 -0.596 - 6CAP C94 187 1.236 3.312 -0.535 - 6CAP O11 188 1.326 3.230 -0.531 - 6CAP H80 189 1.202 3.287 -0.865 - 6CAP H81 190 1.180 3.112 -0.883 - 6CAP H82 191 1.313 3.173 -0.790 - 6CAP H83 192 1.096 2.972 -0.686 - 6CAP H84 193 1.047 3.042 -0.535 - 6CAP H85 194 1.214 3.023 -0.563 - 6CAP H86 195 0.938 3.296 -0.770 - 6CAP H87 196 0.956 3.126 -0.819 - 6CAP H88 197 0.890 3.173 -0.658 - 4.31671 4.31671 4.31671 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210200.0 - 197 - 1TET C1 1 1.806 2.471 1.190 - 1TET O1 2 1.881 2.449 1.290 - 1TET C2 3 1.686 2.538 1.213 - 1TET C3 4 1.645 2.598 1.335 - 1TET C4 5 1.522 2.653 1.359 - 1TET C5 6 1.429 2.664 1.254 - 1TET C6 7 1.295 2.720 1.267 - 1TET C7 8 1.183 2.670 1.199 - 1TET C8 9 1.060 2.738 1.215 - 1TET C9 10 1.044 2.858 1.279 - 1TET O2 11 0.926 2.926 1.272 - 1TET C10 12 0.931 3.069 1.262 - 1TET C11 13 1.155 2.905 1.346 - 1TET C12 14 1.280 2.842 1.337 - 1TET C13 15 1.179 2.542 1.122 - 1TET C14 16 1.238 2.423 1.172 - 1TET C15 17 1.218 2.296 1.108 - 1TET C16 18 1.145 2.296 0.989 - 1TET C17 19 1.092 2.412 0.934 - 1TET C18 20 1.108 2.534 1.000 - 1TET C19 21 1.027 2.413 0.797 - 1TET N1 22 1.091 2.510 0.713 - 1TET C20 23 0.872 2.435 0.805 - 1TET C21 24 1.473 2.620 1.132 - 1TET C22 25 1.589 2.557 1.112 - 1TET H1 26 1.711 2.598 1.421 - 1TET H2 27 1.496 2.683 1.459 - 1TET H3 28 0.974 2.698 1.163 - 1TET H4 29 1.014 3.099 1.196 - 1TET H5 30 0.951 3.105 1.364 - 1TET H6 31 0.840 3.114 1.223 - 1TET H7 32 1.146 2.996 1.404 - 1TET H8 33 1.368 2.889 1.381 - 1TET H9 34 1.280 2.437 1.271 - 1TET H10 35 1.258 2.204 1.147 - 1TET H11 36 1.118 2.200 0.944 - 1TET H12 37 1.063 2.625 0.962 - 1TET H13 38 1.055 2.319 0.750 - 1TET H14 39 1.153 2.573 0.765 - 1TET H15 40 0.845 2.532 0.847 - 1TET H16 41 0.821 2.360 0.867 - 1TET H17 42 0.819 2.434 0.710 - 1TET H18 43 1.413 2.646 1.045 - 1TET H19 44 1.614 2.514 1.015 - 2TET C23 45 1.102 2.498 0.570 - 2TET O3 46 1.028 2.417 0.509 - 2TET C24 47 1.220 2.560 0.506 - 2TET C25 48 1.296 2.484 0.411 - 2TET C26 49 1.420 2.533 0.369 - 2TET C27 50 1.460 2.655 0.409 - 2TET C28 51 1.584 2.714 0.347 - 2TET C29 52 1.621 2.700 0.208 - 2TET C30 53 1.740 2.752 0.169 - 2TET C31 54 1.830 2.817 0.256 - 2TET O4 55 1.944 2.859 0.208 - 2TET C32 56 2.057 2.864 0.306 - 2TET C33 57 1.798 2.824 0.391 - 2TET C34 58 1.675 2.777 0.438 - 2TET C35 59 1.536 2.647 0.100 - 2TET C36 60 1.399 2.678 0.100 - 2TET C37 61 1.314 2.652 -0.013 - 2TET C38 62 1.367 2.576 -0.122 - 2TET C39 63 1.502 2.549 -0.127 - 2TET C40 64 1.584 2.583 -0.020 - 2TET C41 65 1.559 2.481 -0.249 - 2TET N2 66 1.498 2.541 -0.368 - 2TET C42 67 1.522 2.335 -0.256 - 2TET C43 68 1.379 2.734 0.498 - 2TET C44 69 1.260 2.688 0.543 - 2TET H20 70 1.260 2.386 0.378 - 2TET H21 71 1.487 2.471 0.311 - 2TET H22 72 1.774 2.748 0.066 - 2TET H23 73 2.052 2.957 0.363 - 2TET H24 74 2.153 2.867 0.256 - 2TET H25 75 2.048 2.779 0.375 - 2TET H26 76 1.863 2.876 0.461 - 2TET H27 77 1.651 2.784 0.544 - 2TET H28 78 1.361 2.741 0.180 - 2TET H29 79 1.213 2.692 -0.015 - 2TET H30 80 1.292 2.550 -0.196 - 2TET H31 81 1.690 2.573 -0.039 - 2TET H32 82 1.668 2.493 -0.246 - 2TET H33 83 1.398 2.560 -0.370 - 2TET H34 84 1.524 2.288 -0.157 - 2TET H35 85 1.582 2.280 -0.329 - 2TET H36 86 1.418 2.326 -0.292 - 2TET H37 87 1.425 2.826 0.533 - 2TET H38 88 1.206 2.746 0.617 - 3TET C45 89 1.570 2.585 -0.481 - 3TET O5 90 1.689 2.596 -0.459 - 3TET C46 91 1.517 2.636 -0.606 - 3TET C47 92 1.601 2.679 -0.713 - 3TET C48 93 1.546 2.705 -0.844 - 3TET C49 94 1.410 2.687 -0.870 - 3TET C50 95 1.350 2.683 -1.005 - 3TET C51 96 1.373 2.783 -1.104 - 3TET C52 97 1.329 2.767 -1.236 - 3TET C53 98 1.244 2.660 -1.266 - 3TET O6 99 1.185 2.644 -1.394 - 3TET C54 100 1.144 2.767 -1.458 - 3TET C55 101 1.220 2.565 -1.168 - 3TET C56 102 1.267 2.577 -1.040 - 3TET C57 103 1.455 2.906 -1.076 - 3TET C58 104 1.564 2.935 -1.161 - 3TET C59 105 1.644 3.046 -1.138 - 3TET C60 106 1.603 3.137 -1.043 - 3TET C61 107 1.494 3.112 -0.954 - 3TET C62 108 1.421 2.994 -0.970 - 3TET C63 109 1.447 3.212 -0.852 - 3TET N3 110 1.471 3.348 -0.877 - 3TET C64 111 1.523 3.179 -0.721 - 3TET C65 112 1.328 2.650 -0.759 - 3TET C66 113 1.380 2.619 -0.638 - 3TET H39 114 1.708 2.684 -0.704 - 3TET H40 115 1.611 2.734 -0.926 - 3TET H41 116 1.355 2.842 -1.310 - 3TET H42 117 1.067 2.812 -1.395 - 3TET H43 118 1.100 2.733 -1.552 - 3TET H44 119 1.225 2.836 -1.486 - 3TET H45 120 1.157 2.480 -1.191 - 3TET H46 121 1.242 2.503 -0.965 - 3TET H47 122 1.590 2.873 -1.246 - 3TET H48 123 1.736 3.058 -1.194 - 3TET H49 124 1.652 3.234 -1.036 - 3TET H50 125 1.333 2.977 -0.909 - 3TET H51 126 1.339 3.199 -0.836 - 3TET H52 127 1.546 3.390 -0.822 - 3TET H53 128 1.477 3.232 -0.637 - 3TET H54 129 1.629 3.205 -0.733 - 3TET H55 130 1.516 3.071 -0.706 - 3TET H56 131 1.222 2.634 -0.776 - 3TET H57 132 1.309 2.583 -0.564 - 4TET C67 133 1.374 3.442 -0.919 - 4TET O7 134 1.264 3.398 -0.948 - 4TET C68 135 1.406 3.576 -0.946 - 4TET C69 136 1.541 3.618 -0.939 - 4TET C70 137 1.576 3.752 -0.956 - 4TET C71 138 1.472 3.842 -0.971 - 4TET C72 139 1.499 3.990 -0.976 - 4TET C73 140 1.581 4.049 -0.883 - 4TET C74 141 1.616 4.182 -0.894 - 4TET C75 142 1.554 4.264 -0.995 - 4TET O8 143 1.579 4.398 -0.984 - 4TET C76 144 1.484 4.488 -1.040 - 4TET C77 145 1.474 4.197 -1.097 - 4TET C78 146 1.452 4.061 -1.089 - 4TET C79 147 1.629 3.977 -0.766 - 4TET C80 148 1.764 3.994 -0.721 - 4TET C81 149 1.814 3.926 -0.612 - 4TET C82 150 1.731 3.847 -0.537 - 4TET C83 151 1.602 3.816 -0.577 - 4TET C84 152 1.556 3.883 -0.689 - 4TET C85 153 1.526 3.707 -0.507 - 4TET N4 154 1.536 3.598 -0.596 - 4TET C86 155 1.382 3.744 -0.494 - 4TET C87 156 1.339 3.800 -0.989 - 4TET C88 157 1.305 3.667 -0.978 - 4TET H58 158 1.628 3.558 -0.913 - 4TET H59 159 1.678 3.788 -0.963 - 4TET H60 160 1.677 4.225 -0.814 - 4TET H61 161 1.383 4.457 -1.011 - 4TET H62 162 1.487 4.504 -1.147 - 4TET H63 163 1.508 4.582 -0.988 - 4TET H64 164 1.437 4.258 -1.179 - 4TET H65 165 1.386 4.025 -1.167 - 4TET H66 166 1.830 4.062 -0.772 - 4TET H67 167 1.916 3.945 -0.583 - 4TET H68 168 1.779 3.802 -0.451 - 4TET H69 169 1.454 3.858 -0.713 - 4TET H70 170 1.566 3.685 -0.408 - 4TET H71 171 1.520 3.621 -0.695 - 4TET H72 172 1.334 3.750 -0.592 - 4TET H73 173 1.364 3.839 -0.442 - 4TET H74 174 1.325 3.670 -0.439 - 4TET H75 175 1.261 3.870 -1.017 - 4TET H76 176 1.203 3.637 -0.994 - 5CAP C89 177 1.961 2.369 1.046 - 5CAP O9 178 1.837 2.441 1.067 - 5CAP H77 179 1.960 2.273 1.098 - 5CAP H78 180 2.045 2.424 1.089 - 5CAP H79 181 1.985 2.351 0.941 - 6CAP C90 182 1.923 3.518 -0.506 - 6CAP C91 183 1.819 3.439 -0.431 - 6CAP C92 184 1.840 3.456 -0.281 - 6CAP C93 185 1.835 3.292 -0.458 - 6CAP O10 186 1.687 3.488 -0.451 - 6CAP C94 187 1.637 3.510 -0.574 - 6CAP O11 188 1.675 3.455 -0.678 - 6CAP H80 189 1.940 3.485 -0.609 - 6CAP H81 190 2.022 3.505 -0.464 - 6CAP H82 191 1.897 3.624 -0.505 - 6CAP H83 192 1.945 3.461 -0.252 - 6CAP H84 193 1.795 3.374 -0.224 - 6CAP H85 194 1.799 3.553 -0.249 - 6CAP H86 195 1.763 3.240 -0.394 - 6CAP H87 196 1.816 3.265 -0.561 - 6CAP H88 197 1.935 3.252 -0.436 - 4.33070 4.33070 4.33070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210600.0 - 197 - 1TET C1 1 1.584 2.968 -0.000 - 1TET O1 2 1.566 2.883 -0.089 - 1TET C2 3 1.481 2.983 0.103 - 1TET C3 4 1.355 2.921 0.090 - 1TET C4 5 1.251 2.949 0.176 - 1TET C5 6 1.264 3.046 0.280 - 1TET C6 7 1.148 3.094 0.356 - 1TET C7 8 1.155 3.126 0.497 - 1TET C8 9 1.039 3.170 0.555 - 1TET C9 10 0.926 3.204 0.478 - 1TET O2 11 0.817 3.255 0.551 - 1TET C10 12 0.685 3.229 0.507 - 1TET C11 13 0.928 3.178 0.344 - 1TET C12 14 1.033 3.120 0.283 - 1TET C13 15 1.272 3.099 0.586 - 1TET C14 16 1.330 3.200 0.664 - 1TET C15 17 1.434 3.170 0.747 - 1TET C16 18 1.476 3.039 0.758 - 1TET C17 19 1.428 2.935 0.683 - 1TET C18 20 1.324 2.968 0.595 - 1TET C19 21 1.494 2.802 0.678 - 1TET N1 22 1.589 2.820 0.573 - 1TET C20 23 1.401 2.682 0.655 - 1TET C21 24 1.390 3.110 0.294 - 1TET C22 25 1.496 3.083 0.204 - 1TET H1 26 1.338 2.846 0.014 - 1TET H2 27 1.153 2.903 0.163 - 1TET H3 28 1.031 3.182 0.663 - 1TET H4 29 0.666 3.283 0.414 - 1TET H5 30 0.611 3.265 0.578 - 1TET H6 31 0.669 3.122 0.491 - 1TET H7 32 0.849 3.215 0.279 - 1TET H8 33 1.032 3.109 0.175 - 1TET H9 34 1.286 3.299 0.658 - 1TET H10 35 1.474 3.246 0.813 - 1TET H11 36 1.564 3.012 0.816 - 1TET H12 37 1.288 2.882 0.540 - 1TET H13 38 1.543 2.794 0.775 - 1TET H14 39 1.581 2.900 0.510 - 1TET H15 40 1.448 2.590 0.689 - 1TET H16 41 1.361 2.675 0.555 - 1TET H17 42 1.317 2.692 0.726 - 1TET H18 43 1.402 3.195 0.359 - 1TET H19 44 1.580 3.151 0.205 - 2TET C23 45 1.706 2.746 0.559 - 2TET O3 46 1.728 2.659 0.647 - 2TET C24 47 1.793 2.772 0.441 - 2TET C25 48 1.884 2.676 0.405 - 2TET C26 49 1.966 2.693 0.291 - 2TET C27 50 1.964 2.815 0.217 - 2TET C28 51 2.045 2.836 0.091 - 2TET C29 52 2.064 2.736 -0.010 - 2TET C30 53 2.163 2.746 -0.103 - 2TET C31 54 2.251 2.854 -0.106 - 2TET O4 55 2.350 2.852 -0.199 - 2TET C32 56 2.453 2.959 -0.190 - 2TET C33 57 2.232 2.958 -0.010 - 2TET C34 58 2.133 2.947 0.083 - 2TET C35 59 1.980 2.619 -0.016 - 2TET C36 60 2.040 2.490 -0.026 - 2TET C37 61 1.959 2.370 -0.022 - 2TET C38 62 1.821 2.387 -0.005 - 2TET C39 63 1.757 2.516 0.007 - 2TET C40 64 1.841 2.631 0.000 - 2TET C41 65 1.607 2.527 0.027 - 2TET N2 66 1.536 2.575 -0.084 - 2TET C42 67 1.568 2.618 0.141 - 2TET C43 68 1.877 2.917 0.263 - 2TET C44 69 1.790 2.893 0.370 - 2TET H20 70 1.885 2.588 0.470 - 2TET H21 71 2.037 2.615 0.266 - 2TET H22 72 2.171 2.673 -0.183 - 2TET H23 73 2.537 2.931 -0.253 - 2TET H24 74 2.493 2.971 -0.089 - 2TET H25 75 2.412 3.054 -0.229 - 2TET H26 76 2.300 3.043 -0.005 - 2TET H27 77 2.141 3.017 0.167 - 2TET H28 78 2.148 2.483 -0.044 - 2TET H29 79 2.016 2.281 -0.043 - 2TET H30 80 1.756 2.298 -0.006 - 2TET H31 81 1.803 2.731 0.014 - 2TET H32 82 1.570 2.428 0.055 - 2TET H33 83 1.572 2.662 -0.125 - 2TET H34 84 1.609 2.586 0.238 - 2TET H35 85 1.460 2.618 0.153 - 2TET H36 86 1.603 2.720 0.121 - 2TET H37 87 1.878 3.011 0.209 - 2TET H38 88 1.728 2.971 0.410 - 3TET C45 89 1.449 2.505 -0.162 - 3TET O5 90 1.432 2.385 -0.139 - 3TET C46 91 1.381 2.566 -0.279 - 3TET C47 92 1.418 2.686 -0.338 - 3TET C48 93 1.358 2.737 -0.450 - 3TET C49 94 1.257 2.670 -0.515 - 3TET C50 95 1.197 2.735 -0.634 - 3TET C51 96 1.259 2.801 -0.740 - 3TET C52 97 1.184 2.868 -0.836 - 3TET C53 98 1.043 2.865 -0.840 - 3TET O6 99 0.986 2.929 -0.949 - 3TET C54 100 0.842 2.944 -0.964 - 3TET C55 101 0.977 2.799 -0.735 - 3TET C56 102 1.052 2.741 -0.632 - 3TET C57 103 1.406 2.807 -0.744 - 3TET C58 104 1.489 2.690 -0.732 - 3TET C59 105 1.621 2.693 -0.743 - 3TET C60 106 1.685 2.817 -0.750 - 3TET C61 107 1.611 2.942 -0.750 - 3TET C62 108 1.470 2.934 -0.754 - 3TET C63 109 1.686 3.071 -0.757 - 3TET N3 110 1.660 3.156 -0.642 - 3TET C64 111 1.656 3.150 -0.888 - 3TET C65 112 1.216 2.548 -0.460 - 3TET C66 113 1.282 2.493 -0.346 - 3TET H39 114 1.490 2.750 -0.287 - 3TET H40 115 1.393 2.832 -0.491 - 3TET H41 116 1.240 2.917 -0.914 - 3TET H42 117 0.789 2.955 -0.869 - 3TET H43 118 0.799 2.856 -1.012 - 3TET H44 119 0.824 3.030 -1.029 - 3TET H45 120 0.869 2.803 -0.720 - 3TET H46 121 1.002 2.696 -0.546 - 3TET H47 122 1.447 2.591 -0.713 - 3TET H48 123 1.677 2.600 -0.737 - 3TET H49 124 1.793 2.823 -0.738 - 3TET H50 125 1.410 3.023 -0.768 - 3TET H51 126 1.794 3.052 -0.759 - 3TET H52 127 1.563 3.172 -0.612 - 3TET H53 128 1.725 3.235 -0.881 - 3TET H54 129 1.552 3.182 -0.891 - 3TET H55 130 1.678 3.083 -0.973 - 3TET H56 131 1.140 2.490 -0.511 - 3TET H57 132 1.247 2.395 -0.312 - 4TET C67 133 1.749 3.214 -0.555 - 4TET O7 134 1.870 3.228 -0.590 - 4TET C68 135 1.697 3.252 -0.422 - 4TET C69 136 1.779 3.345 -0.345 - 4TET C70 137 1.728 3.397 -0.222 - 4TET C71 138 1.612 3.344 -0.161 - 4TET C72 139 1.567 3.387 -0.027 - 4TET C73 140 1.438 3.423 0.012 - 4TET C74 141 1.407 3.472 0.138 - 4TET C75 142 1.502 3.482 0.239 - 4TET O8 143 1.477 3.526 0.365 - 4TET C76 144 1.346 3.524 0.416 - 4TET C77 145 1.631 3.455 0.201 - 4TET C78 146 1.665 3.407 0.074 - 4TET C79 147 1.329 3.415 -0.080 - 4TET C80 148 1.202 3.348 -0.050 - 4TET C81 149 1.096 3.367 -0.134 - 4TET C82 150 1.114 3.434 -0.257 - 4TET C83 151 1.233 3.492 -0.290 - 4TET C84 152 1.340 3.486 -0.199 - 4TET C85 153 1.245 3.562 -0.421 - 4TET N4 154 1.342 3.480 -0.493 - 4TET C86 155 1.296 3.701 -0.411 - 4TET C87 156 1.538 3.247 -0.232 - 4TET C88 157 1.583 3.197 -0.363 - 4TET H58 158 1.871 3.388 -0.386 - 4TET H59 159 1.787 3.466 -0.164 - 4TET H60 160 1.303 3.502 0.153 - 4TET H61 161 1.319 3.419 0.428 - 4TET H62 162 1.284 3.582 0.349 - 4TET H63 163 1.342 3.574 0.514 - 4TET H64 164 1.705 3.459 0.280 - 4TET H65 165 1.762 3.367 0.046 - 4TET H66 166 1.185 3.289 0.039 - 4TET H67 167 1.008 3.305 -0.115 - 4TET H68 168 1.034 3.434 -0.330 - 4TET H69 169 1.432 3.534 -0.231 - 4TET H70 170 1.149 3.570 -0.473 - 4TET H71 171 1.425 3.446 -0.446 - 4TET H72 172 1.305 3.746 -0.511 - 4TET H73 173 1.397 3.695 -0.368 - 4TET H74 174 1.232 3.768 -0.353 - 4TET H75 175 1.453 3.199 -0.182 - 4TET H76 176 1.527 3.112 -0.400 - 5CAP C89 177 1.789 3.023 -0.096 - 5CAP O9 178 1.692 3.048 0.007 - 5CAP H77 179 1.819 2.918 -0.108 - 5CAP H78 180 1.874 3.088 -0.072 - 5CAP H79 181 1.753 3.066 -0.190 - 6CAP C90 182 0.973 3.345 -0.744 - 6CAP C91 183 1.122 3.305 -0.731 - 6CAP C92 184 1.195 3.304 -0.867 - 6CAP C93 185 1.126 3.173 -0.657 - 6CAP O10 186 1.177 3.413 -0.652 - 6CAP C94 187 1.298 3.399 -0.592 - 6CAP O11 188 1.384 3.314 -0.626 - 6CAP H80 189 0.964 3.434 -0.806 - 6CAP H81 190 0.933 3.376 -0.647 - 6CAP H82 191 0.920 3.258 -0.785 - 6CAP H83 192 1.297 3.264 -0.861 - 6CAP H84 193 1.200 3.407 -0.903 - 6CAP H85 194 1.137 3.236 -0.931 - 6CAP H86 195 1.224 3.125 -0.664 - 6CAP H87 196 1.102 3.180 -0.550 - 6CAP H88 197 1.057 3.102 -0.703 - 4.33286 4.33286 4.33286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 211600.0 - 197 - 1TET C1 1 1.491 1.842 0.358 - 1TET O1 2 1.591 1.825 0.428 - 1TET C2 3 1.423 1.972 0.368 - 1TET C3 4 1.468 2.080 0.440 - 1TET C4 5 1.392 2.198 0.443 - 1TET C5 6 1.271 2.210 0.371 - 1TET C6 7 1.192 2.335 0.378 - 1TET C7 8 1.246 2.456 0.340 - 1TET C8 9 1.182 2.577 0.366 - 1TET C9 10 1.052 2.570 0.422 - 1TET O2 11 0.975 2.680 0.442 - 1TET C10 12 1.011 2.798 0.371 - 1TET C11 13 0.995 2.444 0.451 - 1TET C12 14 1.071 2.330 0.438 - 1TET C13 15 1.380 2.464 0.271 - 1TET C14 16 1.409 2.392 0.151 - 1TET C15 17 1.526 2.417 0.084 - 1TET C16 18 1.626 2.499 0.141 - 1TET C17 19 1.600 2.562 0.264 - 1TET C18 20 1.475 2.544 0.326 - 1TET C19 21 1.702 2.657 0.326 - 1TET N1 22 1.706 2.792 0.265 - 1TET C20 23 1.840 2.597 0.344 - 1TET C21 24 1.224 2.093 0.299 - 1TET C22 25 1.301 1.982 0.297 - 1TET H1 26 1.549 2.069 0.512 - 1TET H2 27 1.429 2.282 0.500 - 1TET H3 28 1.232 2.668 0.336 - 1TET H4 29 1.091 2.857 0.417 - 1TET H5 30 0.922 2.860 0.362 - 1TET H6 31 1.045 2.774 0.269 - 1TET H7 32 0.894 2.441 0.493 - 1TET H8 33 1.026 2.236 0.469 - 1TET H9 34 1.334 2.325 0.114 - 1TET H10 35 1.541 2.361 -0.008 - 1TET H11 36 1.717 2.522 0.088 - 1TET H12 37 1.465 2.604 0.416 - 1TET H13 38 1.673 2.672 0.431 - 1TET H14 39 1.668 2.805 0.170 - 1TET H15 40 1.841 2.515 0.417 - 1TET H16 41 1.913 2.675 0.369 - 1TET H17 42 1.876 2.552 0.251 - 1TET H18 43 1.136 2.084 0.236 - 1TET H19 44 1.259 1.895 0.248 - 2TET C23 45 1.724 2.909 0.333 - 2TET O3 46 1.769 2.907 0.446 - 2TET C24 47 1.706 3.040 0.258 - 2TET C25 48 1.779 3.157 0.297 - 2TET C26 49 1.775 3.273 0.224 - 2TET C27 50 1.692 3.287 0.112 - 2TET C28 51 1.692 3.413 0.044 - 2TET C29 52 1.580 3.500 0.046 - 2TET C30 53 1.594 3.624 -0.024 - 2TET C31 54 1.710 3.673 -0.080 - 2TET O4 55 1.731 3.803 -0.124 - 2TET C32 56 1.627 3.902 -0.116 - 2TET C33 57 1.817 3.585 -0.088 - 2TET C34 58 1.804 3.459 -0.034 - 2TET C35 59 1.456 3.461 0.113 - 2TET C36 60 1.445 3.439 0.248 - 2TET C37 61 1.325 3.421 0.311 - 2TET C38 62 1.211 3.431 0.238 - 2TET C39 63 1.211 3.449 0.097 - 2TET C40 64 1.337 3.471 0.038 - 2TET C41 65 1.086 3.469 0.013 - 2TET N2 66 1.103 3.403 -0.111 - 2TET C42 67 1.067 3.614 -0.023 - 2TET C43 68 1.619 3.173 0.073 - 2TET C44 69 1.628 3.053 0.142 - 2TET H20 70 1.849 3.157 0.380 - 2TET H21 71 1.836 3.357 0.254 - 2TET H22 72 1.507 3.686 -0.036 - 2TET H23 73 1.530 3.866 -0.154 - 2TET H24 74 1.650 3.989 -0.178 - 2TET H25 75 1.617 3.935 -0.013 - 2TET H26 76 1.907 3.612 -0.143 - 2TET H27 77 1.884 3.385 -0.038 - 2TET H28 78 1.531 3.442 0.316 - 2TET H29 79 1.330 3.414 0.418 - 2TET H30 80 1.114 3.422 0.288 - 2TET H31 81 1.333 3.507 -0.064 - 2TET H32 82 0.997 3.427 0.059 - 2TET H33 83 1.199 3.385 -0.138 - 2TET H34 84 1.161 3.657 -0.056 - 2TET H35 85 1.033 3.674 0.062 - 2TET H36 86 0.990 3.629 -0.100 - 2TET H37 87 1.550 3.168 -0.010 - 2TET H38 88 1.567 2.966 0.121 - 3TET C45 89 0.998 3.357 -0.186 - 3TET O5 90 0.887 3.386 -0.149 - 3TET C46 91 1.015 3.243 -0.283 - 3TET C47 92 0.904 3.172 -0.339 - 3TET C48 93 0.924 3.061 -0.422 - 3TET C49 94 1.050 3.008 -0.439 - 3TET C50 95 1.065 2.875 -0.514 - 3TET C51 96 1.134 2.758 -0.469 - 3TET C52 97 1.144 2.650 -0.562 - 3TET C53 98 1.102 2.663 -0.695 - 3TET O6 99 1.118 2.566 -0.791 - 3TET C54 100 1.160 2.437 -0.748 - 3TET C55 101 1.031 2.776 -0.735 - 3TET C56 102 1.002 2.877 -0.642 - 3TET C57 103 1.197 2.747 -0.335 - 3TET C58 104 1.123 2.766 -0.214 - 3TET C59 105 1.188 2.737 -0.092 - 3TET C60 106 1.327 2.703 -0.086 - 3TET C61 107 1.397 2.693 -0.204 - 3TET C62 108 1.331 2.703 -0.326 - 3TET C63 109 1.550 2.662 -0.208 - 3TET N3 110 1.622 2.774 -0.252 - 3TET C64 111 1.590 2.542 -0.288 - 3TET C65 112 1.160 3.068 -0.379 - 3TET C66 113 1.145 3.186 -0.300 - 3TET H39 114 0.808 3.215 -0.314 - 3TET H40 115 0.832 3.016 -0.460 - 3TET H41 116 1.202 2.561 -0.543 - 3TET H42 117 1.089 2.396 -0.676 - 3TET H43 118 1.262 2.443 -0.707 - 3TET H44 119 1.159 2.367 -0.832 - 3TET H45 120 1.005 2.790 -0.839 - 3TET H46 121 0.950 2.966 -0.677 - 3TET H47 122 1.016 2.790 -0.212 - 3TET H48 123 1.120 2.735 -0.009 - 3TET H49 124 1.378 2.692 0.010 - 3TET H50 125 1.385 2.698 -0.421 - 3TET H51 126 1.577 2.628 -0.107 - 3TET H52 127 1.611 2.809 -0.348 - 3TET H53 128 1.555 2.559 -0.390 - 3TET H54 129 1.543 2.454 -0.243 - 3TET H55 130 1.698 2.528 -0.298 - 3TET H56 131 1.255 3.019 -0.393 - 3TET H57 132 1.231 3.237 -0.256 - 4TET C67 133 1.712 2.841 -0.170 - 4TET O7 134 1.714 2.815 -0.049 - 4TET C68 135 1.794 2.957 -0.229 - 4TET C69 136 1.797 2.981 -0.367 - 4TET C70 137 1.881 3.079 -0.421 - 4TET C71 138 1.958 3.152 -0.342 - 4TET C72 139 2.042 3.257 -0.400 - 4TET C73 140 1.996 3.353 -0.493 - 4TET C74 141 2.086 3.454 -0.538 - 4TET C75 142 2.219 3.452 -0.492 - 4TET O8 143 2.313 3.554 -0.525 - 4TET C76 144 2.282 3.648 -0.628 - 4TET C77 145 2.260 3.351 -0.404 - 4TET C78 146 2.176 3.254 -0.358 - 4TET C79 147 1.860 3.365 -0.542 - 4TET C80 148 1.832 3.365 -0.683 - 4TET C81 149 1.696 3.375 -0.720 - 4TET C82 150 1.594 3.380 -0.625 - 4TET C83 151 1.623 3.377 -0.489 - 4TET C84 152 1.752 3.381 -0.451 - 4TET C85 153 1.508 3.379 -0.393 - 4TET N4 154 1.491 3.509 -0.335 - 4TET C86 155 1.525 3.280 -0.281 - 4TET C87 156 1.950 3.139 -0.199 - 4TET C88 157 1.872 3.039 -0.144 - 4TET H58 158 1.742 2.919 -0.438 - 4TET H59 159 1.892 3.081 -0.529 - 4TET H60 160 2.056 3.526 -0.613 - 4TET H61 161 2.370 3.710 -0.646 - 4TET H62 162 2.198 3.712 -0.598 - 4TET H63 163 2.249 3.598 -0.719 - 4TET H64 164 2.363 3.338 -0.374 - 4TET H65 165 2.215 3.173 -0.296 - 4TET H66 166 1.912 3.366 -0.756 - 4TET H67 167 1.678 3.370 -0.828 - 4TET H68 168 1.490 3.386 -0.655 - 4TET H69 169 1.772 3.383 -0.344 - 4TET H70 170 1.417 3.350 -0.446 - 4TET H71 171 1.571 3.569 -0.323 - 4TET H72 172 1.625 3.296 -0.238 - 4TET H73 173 1.525 3.177 -0.318 - 4TET H74 174 1.442 3.299 -0.212 - 4TET H75 175 2.008 3.195 -0.126 - 4TET H76 176 1.862 3.026 -0.037 - 5CAP C89 177 1.552 1.661 0.218 - 5CAP O9 178 1.451 1.750 0.265 - 5CAP H77 179 1.642 1.717 0.189 - 5CAP H78 180 1.510 1.610 0.130 - 5CAP H79 181 1.571 1.581 0.291 - 6CAP C90 182 1.178 3.813 -0.312 - 6CAP C91 183 1.295 3.801 -0.405 - 6CAP C92 184 1.363 3.936 -0.422 - 6CAP C93 185 1.243 3.765 -0.547 - 6CAP O10 186 1.393 3.713 -0.344 - 6CAP C94 187 1.375 3.581 -0.346 - 6CAP O11 188 1.266 3.524 -0.340 - 6CAP H80 189 1.109 3.893 -0.338 - 6CAP H81 190 1.214 3.830 -0.210 - 6CAP H82 191 1.116 3.724 -0.308 - 6CAP H83 192 1.453 3.940 -0.484 - 6CAP H84 193 1.376 3.981 -0.323 - 6CAP H85 194 1.295 4.003 -0.478 - 6CAP H86 195 1.326 3.748 -0.617 - 6CAP H87 196 1.187 3.671 -0.539 - 6CAP H88 197 1.172 3.837 -0.589 - 4.32503 4.32503 4.32503 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212000.0 - 197 - 1TET C1 1 1.447 1.821 0.260 - 1TET O1 2 1.537 1.799 0.335 - 1TET C2 3 1.404 1.958 0.240 - 1TET C3 4 1.459 2.061 0.317 - 1TET C4 5 1.401 2.194 0.310 - 1TET C5 6 1.291 2.217 0.239 - 1TET C6 7 1.216 2.342 0.241 - 1TET C7 8 1.278 2.466 0.231 - 1TET C8 9 1.203 2.584 0.258 - 1TET C9 10 1.065 2.574 0.287 - 1TET O2 11 0.981 2.681 0.308 - 1TET C10 12 1.043 2.808 0.337 - 1TET C11 13 1.005 2.449 0.298 - 1TET C12 14 1.078 2.333 0.273 - 1TET C13 15 1.416 2.496 0.195 - 1TET C14 16 1.473 2.448 0.078 - 1TET C15 17 1.605 2.472 0.044 - 1TET C16 18 1.682 2.547 0.133 - 1TET C17 19 1.627 2.605 0.249 - 1TET C18 20 1.498 2.575 0.278 - 1TET C19 21 1.717 2.691 0.338 - 1TET N1 22 1.744 2.821 0.268 - 1TET C20 23 1.844 2.629 0.392 - 1TET C21 24 1.240 2.120 0.154 - 1TET C22 25 1.298 1.991 0.154 - 1TET H1 26 1.531 2.045 0.397 - 1TET H2 27 1.441 2.270 0.377 - 1TET H3 28 1.239 2.686 0.244 - 1TET H4 29 0.962 2.876 0.363 - 1TET H5 30 1.089 2.856 0.249 - 1TET H6 31 1.119 2.800 0.417 - 1TET H7 32 0.905 2.442 0.340 - 1TET H8 33 1.018 2.242 0.277 - 1TET H9 34 1.409 2.385 0.018 - 1TET H10 35 1.655 2.427 -0.041 - 1TET H11 36 1.787 2.570 0.121 - 1TET H12 37 1.450 2.606 0.371 - 1TET H13 38 1.658 2.721 0.426 - 1TET H14 39 1.730 2.822 0.167 - 1TET H15 40 1.836 2.526 0.430 - 1TET H16 41 1.874 2.693 0.475 - 1TET H17 42 1.924 2.620 0.318 - 1TET H18 43 1.154 2.145 0.093 - 1TET H19 44 1.251 1.917 0.090 - 2TET C23 45 1.759 2.948 0.321 - 2TET O3 46 1.789 2.959 0.441 - 2TET C24 47 1.746 3.066 0.235 - 2TET C25 48 1.821 3.176 0.275 - 2TET C26 49 1.805 3.300 0.206 - 2TET C27 50 1.715 3.305 0.098 - 2TET C28 51 1.701 3.427 0.010 - 2TET C29 52 1.589 3.516 0.018 - 2TET C30 53 1.587 3.628 -0.060 - 2TET C31 54 1.693 3.662 -0.148 - 2TET O4 55 1.696 3.776 -0.218 - 2TET C32 56 1.623 3.892 -0.170 - 2TET C33 57 1.797 3.577 -0.154 - 2TET C34 58 1.800 3.458 -0.081 - 2TET C35 59 1.483 3.502 0.117 - 2TET C36 60 1.510 3.484 0.257 - 2TET C37 61 1.400 3.470 0.341 - 2TET C38 62 1.266 3.461 0.300 - 2TET C39 63 1.238 3.468 0.160 - 2TET C40 64 1.350 3.486 0.074 - 2TET C41 65 1.097 3.449 0.110 - 2TET N2 66 1.090 3.378 -0.017 - 2TET C42 67 1.022 3.582 0.107 - 2TET C43 68 1.638 3.194 0.063 - 2TET C44 69 1.656 3.074 0.132 - 2TET H20 70 1.896 3.184 0.352 - 2TET H21 71 1.859 3.385 0.246 - 2TET H22 72 1.501 3.694 -0.051 - 2TET H23 73 1.660 3.987 -0.211 - 2TET H24 74 1.633 3.906 -0.062 - 2TET H25 75 1.519 3.877 -0.200 - 2TET H26 76 1.883 3.597 -0.218 - 2TET H27 77 1.883 3.391 -0.098 - 2TET H28 78 1.611 3.489 0.298 - 2TET H29 79 1.425 3.458 0.447 - 2TET H30 80 1.185 3.441 0.368 - 2TET H31 81 1.325 3.500 -0.031 - 2TET H32 82 1.048 3.383 0.183 - 2TET H33 83 1.179 3.356 -0.061 - 2TET H34 84 1.065 3.640 0.025 - 2TET H35 85 1.030 3.632 0.203 - 2TET H36 86 0.917 3.561 0.085 - 2TET H37 87 1.567 3.195 -0.018 - 2TET H38 88 1.595 2.987 0.109 - 3TET C45 89 0.985 3.302 -0.057 - 3TET O5 90 0.878 3.316 0.002 - 3TET C46 91 1.000 3.198 -0.163 - 3TET C47 92 0.883 3.130 -0.211 - 3TET C48 93 0.888 3.036 -0.315 - 3TET C49 94 1.010 2.996 -0.370 - 3TET C50 95 1.018 2.891 -0.472 - 3TET C51 96 1.116 2.785 -0.471 - 3TET C52 97 1.111 2.692 -0.576 - 3TET C53 98 1.016 2.698 -0.673 - 3TET O6 99 1.026 2.625 -0.793 - 3TET C54 100 1.120 2.515 -0.809 - 3TET C55 101 0.915 2.795 -0.666 - 3TET C56 102 0.917 2.885 -0.566 - 3TET C57 103 1.200 2.762 -0.349 - 3TET C58 104 1.154 2.782 -0.216 - 3TET C59 105 1.242 2.767 -0.110 - 3TET C60 106 1.370 2.723 -0.131 - 3TET C61 107 1.423 2.700 -0.261 - 3TET C62 108 1.337 2.725 -0.370 - 3TET C63 109 1.566 2.660 -0.264 - 3TET N3 110 1.655 2.766 -0.296 - 3TET C64 111 1.596 2.546 -0.358 - 3TET C65 112 1.125 3.063 -0.330 - 3TET C66 113 1.121 3.164 -0.229 - 3TET H39 114 0.785 3.148 -0.169 - 3TET H40 115 0.795 2.988 -0.343 - 3TET H41 116 1.173 2.604 -0.577 - 3TET H42 117 1.222 2.552 -0.830 - 3TET H43 118 1.097 2.448 -0.893 - 3TET H44 119 1.136 2.457 -0.717 - 3TET H45 120 0.839 2.797 -0.742 - 3TET H46 121 0.839 2.959 -0.573 - 3TET H47 122 1.050 2.808 -0.199 - 3TET H48 123 1.209 2.781 -0.008 - 3TET H49 124 1.424 2.700 -0.040 - 3TET H50 125 1.373 2.700 -0.470 - 3TET H51 126 1.596 2.626 -0.164 - 3TET H52 127 1.651 2.810 -0.388 - 3TET H53 128 1.517 2.471 -0.345 - 3TET H54 129 1.695 2.510 -0.333 - 3TET H55 130 1.603 2.584 -0.461 - 3TET H56 131 1.221 3.055 -0.382 - 3TET H57 132 1.209 3.221 -0.201 - 4TET C67 133 1.717 2.846 -0.201 - 4TET O7 134 1.703 2.822 -0.083 - 4TET C68 135 1.811 2.948 -0.252 - 4TET C69 136 1.839 2.978 -0.387 - 4TET C70 137 1.916 3.085 -0.424 - 4TET C71 138 1.983 3.163 -0.330 - 4TET C72 139 2.059 3.278 -0.367 - 4TET C73 140 2.009 3.379 -0.458 - 4TET C74 141 2.089 3.491 -0.485 - 4TET C75 142 2.212 3.513 -0.421 - 4TET O8 143 2.274 3.631 -0.459 - 4TET C76 144 2.369 3.694 -0.375 - 4TET C77 145 2.267 3.417 -0.334 - 4TET C78 146 2.190 3.303 -0.310 - 4TET C79 147 1.875 3.371 -0.519 - 4TET C80 148 1.863 3.375 -0.663 - 4TET C81 149 1.731 3.358 -0.719 - 4TET C82 150 1.624 3.340 -0.637 - 4TET C83 151 1.630 3.336 -0.496 - 4TET C84 152 1.761 3.355 -0.437 - 4TET C85 153 1.507 3.328 -0.406 - 4TET N4 154 1.489 3.459 -0.348 - 4TET C86 155 1.516 3.223 -0.295 - 4TET C87 156 1.958 3.136 -0.195 - 4TET C88 157 1.873 3.030 -0.156 - 4TET H58 158 1.794 2.921 -0.467 - 4TET H59 159 1.944 3.094 -0.529 - 4TET H60 160 2.045 3.576 -0.535 - 4TET H61 161 2.467 3.648 -0.390 - 4TET H62 162 2.335 3.693 -0.271 - 4TET H63 163 2.380 3.799 -0.404 - 4TET H64 164 2.365 3.429 -0.287 - 4TET H65 165 2.225 3.232 -0.235 - 4TET H66 166 1.950 3.385 -0.726 - 4TET H67 167 1.722 3.357 -0.827 - 4TET H68 168 1.533 3.325 -0.694 - 4TET H69 169 1.772 3.351 -0.329 - 4TET H70 170 1.423 3.306 -0.472 - 4TET H71 171 1.566 3.525 -0.366 - 4TET H72 172 1.427 3.216 -0.232 - 4TET H73 173 1.597 3.237 -0.223 - 4TET H74 174 1.538 3.128 -0.343 - 4TET H75 175 2.006 3.198 -0.119 - 4TET H76 176 1.848 3.013 -0.051 - 5CAP C89 177 1.438 1.591 0.179 - 5CAP O9 178 1.394 1.727 0.180 - 5CAP H77 179 1.392 1.543 0.266 - 5CAP H78 180 1.546 1.589 0.192 - 5CAP H79 181 1.415 1.538 0.086 - 6CAP C90 182 1.153 3.710 -0.228 - 6CAP C91 183 1.236 3.717 -0.354 - 6CAP C92 184 1.259 3.868 -0.365 - 6CAP C93 185 1.151 3.686 -0.480 - 6CAP O10 186 1.366 3.660 -0.351 - 6CAP C94 187 1.365 3.523 -0.341 - 6CAP O11 188 1.270 3.450 -0.339 - 6CAP H80 189 1.065 3.776 -0.225 - 6CAP H81 190 1.212 3.725 -0.137 - 6CAP H82 191 1.107 3.611 -0.220 - 6CAP H83 192 1.323 3.893 -0.450 - 6CAP H84 193 1.299 3.901 -0.269 - 6CAP H85 194 1.162 3.918 -0.380 - 6CAP H86 195 1.204 3.703 -0.574 - 6CAP H87 196 1.123 3.580 -0.478 - 6CAP H88 197 1.053 3.734 -0.487 - 4.33339 4.33339 4.33339 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212600.0 - 197 - 1TET C1 1 1.576 2.921 0.015 - 1TET O1 2 1.555 2.806 -0.011 - 1TET C2 3 1.470 2.987 0.093 - 1TET C3 4 1.346 2.921 0.117 - 1TET C4 5 1.249 2.977 0.201 - 1TET C5 6 1.274 3.095 0.268 - 1TET C6 7 1.169 3.150 0.360 - 1TET C7 8 1.210 3.214 0.483 - 1TET C8 9 1.110 3.286 0.555 - 1TET C9 10 0.976 3.293 0.515 - 1TET O2 11 0.890 3.368 0.597 - 1TET C10 12 0.769 3.420 0.536 - 1TET C11 13 0.943 3.215 0.409 - 1TET C12 14 1.036 3.144 0.328 - 1TET C13 15 1.339 3.198 0.545 - 1TET C14 16 1.402 3.302 0.607 - 1TET C15 17 1.522 3.284 0.675 - 1TET C16 18 1.572 3.160 0.690 - 1TET C17 19 1.511 3.045 0.636 - 1TET C18 20 1.391 3.069 0.564 - 1TET C19 21 1.567 2.909 0.667 - 1TET N1 22 1.627 2.854 0.544 - 1TET C20 23 1.466 2.811 0.721 - 1TET C21 24 1.396 3.160 0.241 - 1TET C22 25 1.490 3.106 0.158 - 1TET H1 26 1.317 2.825 0.074 - 1TET H2 27 1.157 2.923 0.217 - 1TET H3 28 1.139 3.336 0.648 - 1TET H4 29 0.705 3.340 0.499 - 1TET H5 30 0.803 3.484 0.454 - 1TET H6 31 0.713 3.474 0.613 - 1TET H7 32 0.836 3.207 0.394 - 1TET H8 33 1.006 3.095 0.235 - 1TET H9 34 1.364 3.404 0.610 - 1TET H10 35 1.563 3.368 0.731 - 1TET H11 36 1.664 3.157 0.747 - 1TET H12 37 1.333 2.988 0.519 - 1TET H13 38 1.651 2.921 0.736 - 1TET H14 39 1.583 2.891 0.460 - 1TET H15 40 1.434 2.841 0.821 - 1TET H16 41 1.513 2.712 0.728 - 1TET H17 42 1.379 2.806 0.655 - 1TET H18 43 1.423 3.249 0.297 - 1TET H19 44 1.585 3.156 0.147 - 2TET C23 45 1.744 2.783 0.532 - 2TET O3 46 1.791 2.731 0.634 - 2TET C24 47 1.818 2.779 0.404 - 2TET C25 48 1.902 2.670 0.381 - 2TET C26 49 1.984 2.663 0.267 - 2TET C27 50 1.981 2.765 0.171 - 2TET C28 51 2.060 2.754 0.047 - 2TET C29 52 2.064 2.643 -0.041 - 2TET C30 53 2.148 2.646 -0.158 - 2TET C31 54 2.231 2.762 -0.181 - 2TET O4 55 2.303 2.777 -0.297 - 2TET C32 56 2.238 2.753 -0.420 - 2TET C33 57 2.223 2.873 -0.101 - 2TET C34 58 2.137 2.870 0.012 - 2TET C35 59 1.977 2.523 -0.021 - 2TET C36 60 2.032 2.398 -0.028 - 2TET C37 61 1.949 2.285 -0.010 - 2TET C38 62 1.816 2.308 0.018 - 2TET C39 63 1.760 2.437 0.023 - 2TET C40 64 1.839 2.546 0.004 - 2TET C41 65 1.608 2.456 0.043 - 2TET N2 66 1.546 2.515 -0.075 - 2TET C42 67 1.581 2.539 0.173 - 2TET C43 68 1.892 2.872 0.192 - 2TET C44 69 1.812 2.879 0.304 - 2TET H20 70 1.900 2.593 0.458 - 2TET H21 71 2.054 2.581 0.251 - 2TET H22 72 2.161 2.562 -0.225 - 2TET H23 73 2.280 2.662 -0.464 - 2TET H24 74 2.263 2.833 -0.489 - 2TET H25 75 2.129 2.759 -0.408 - 2TET H26 76 2.288 2.958 -0.117 - 2TET H27 77 2.137 2.960 0.073 - 2TET H28 78 2.138 2.382 -0.041 - 2TET H29 79 1.994 2.186 -0.002 - 2TET H30 80 1.759 2.219 0.040 - 2TET H31 81 1.794 2.645 0.003 - 2TET H32 82 1.561 2.358 0.056 - 2TET H33 83 1.529 2.616 -0.077 - 2TET H34 84 1.618 2.479 0.257 - 2TET H35 85 1.473 2.550 0.182 - 2TET H36 86 1.636 2.633 0.188 - 2TET H37 87 1.894 2.961 0.129 - 2TET H38 88 1.746 2.965 0.314 - 3TET C45 89 1.485 2.449 -0.177 - 3TET O5 90 1.461 2.327 -0.170 - 3TET C46 91 1.423 2.510 -0.294 - 3TET C47 92 1.468 2.633 -0.326 - 3TET C48 93 1.409 2.703 -0.434 - 3TET C49 94 1.318 2.641 -0.517 - 3TET C50 95 1.267 2.715 -0.638 - 3TET C51 96 1.347 2.804 -0.717 - 3TET C52 97 1.283 2.871 -0.826 - 3TET C53 98 1.153 2.851 -0.858 - 3TET O6 99 1.097 2.918 -0.963 - 3TET C54 100 0.982 2.874 -1.027 - 3TET C55 101 1.067 2.771 -0.775 - 3TET C56 102 1.126 2.705 -0.667 - 3TET C57 103 1.489 2.823 -0.708 - 3TET C58 104 1.585 2.722 -0.700 - 3TET C59 105 1.722 2.764 -0.699 - 3TET C60 106 1.760 2.901 -0.703 - 3TET C61 107 1.668 3.000 -0.687 - 3TET C62 108 1.532 2.960 -0.698 - 3TET C63 109 1.714 3.143 -0.676 - 3TET N3 110 1.654 3.208 -0.556 - 3TET C64 111 1.666 3.214 -0.801 - 3TET C65 112 1.268 2.518 -0.488 - 3TET C66 113 1.323 2.453 -0.372 - 3TET H39 114 1.550 2.675 -0.269 - 3TET H40 115 1.443 2.803 -0.457 - 3TET H41 116 1.344 2.938 -0.885 - 3TET H42 117 0.899 2.913 -0.969 - 3TET H43 118 0.964 2.767 -1.029 - 3TET H44 119 0.980 2.913 -1.130 - 3TET H45 120 0.962 2.760 -0.795 - 3TET H46 121 1.058 2.654 -0.600 - 3TET H47 122 1.549 2.619 -0.694 - 3TET H48 123 1.793 2.683 -0.693 - 3TET H49 124 1.867 2.921 -0.705 - 3TET H50 125 1.454 3.036 -0.705 - 3TET H51 126 1.824 3.144 -0.666 - 3TET H52 127 1.555 3.193 -0.542 - 3TET H53 128 1.557 3.220 -0.801 - 3TET H54 129 1.711 3.168 -0.890 - 3TET H55 130 1.704 3.316 -0.794 - 3TET H56 131 1.193 2.471 -0.549 - 3TET H57 132 1.285 2.355 -0.343 - 4TET C67 133 1.717 3.300 -0.473 - 4TET O7 134 1.833 3.339 -0.498 - 4TET C68 135 1.634 3.341 -0.357 - 4TET C69 136 1.664 3.468 -0.300 - 4TET C70 137 1.599 3.510 -0.184 - 4TET C71 138 1.521 3.424 -0.107 - 4TET C72 139 1.476 3.473 0.027 - 4TET C73 140 1.341 3.462 0.068 - 4TET C74 141 1.306 3.500 0.197 - 4TET C75 142 1.399 3.552 0.284 - 4TET O8 143 1.369 3.596 0.408 - 4TET C76 144 1.230 3.630 0.437 - 4TET C77 145 1.534 3.568 0.246 - 4TET C78 146 1.572 3.529 0.117 - 4TET C79 147 1.227 3.417 -0.024 - 4TET C80 148 1.133 3.320 0.009 - 4TET C81 149 1.036 3.280 -0.087 - 4TET C82 150 1.048 3.319 -0.221 - 4TET C83 151 1.147 3.418 -0.256 - 4TET C84 152 1.235 3.468 -0.161 - 4TET C85 153 1.153 3.459 -0.402 - 4TET N4 154 1.275 3.394 -0.458 - 4TET C86 155 1.158 3.613 -0.415 - 4TET C87 156 1.494 3.294 -0.162 - 4TET C88 157 1.543 3.258 -0.290 - 4TET H58 158 1.728 3.537 -0.356 - 4TET H59 159 1.609 3.609 -0.141 - 4TET H60 160 1.206 3.478 0.233 - 4TET H61 161 1.179 3.680 0.355 - 4TET H62 162 1.237 3.694 0.524 - 4TET H63 163 1.164 3.548 0.467 - 4TET H64 164 1.613 3.614 0.303 - 4TET H65 165 1.678 3.545 0.097 - 4TET H66 166 1.132 3.289 0.112 - 4TET H67 167 0.965 3.203 -0.059 - 4TET H68 168 0.983 3.283 -0.299 - 4TET H69 169 1.315 3.539 -0.183 - 4TET H70 170 1.063 3.429 -0.457 - 4TET H71 171 1.334 3.344 -0.392 - 4TET H72 172 1.259 3.643 -0.387 - 4TET H73 173 1.079 3.660 -0.355 - 4TET H74 174 1.142 3.646 -0.518 - 4TET H75 175 1.433 3.216 -0.118 - 4TET H76 176 1.519 3.164 -0.337 - 5CAP C89 177 1.771 2.941 -0.128 - 5CAP O9 178 1.677 2.997 -0.038 - 5CAP H77 179 1.726 2.914 -0.225 - 5CAP H78 180 1.819 2.856 -0.078 - 5CAP H79 181 1.853 3.010 -0.149 - 6CAP C90 182 1.013 3.331 -0.830 - 6CAP C91 183 1.131 3.263 -0.755 - 6CAP C92 184 1.230 3.223 -0.861 - 6CAP C93 185 1.070 3.138 -0.683 - 6CAP O10 186 1.193 3.360 -0.668 - 6CAP C94 187 1.282 3.329 -0.578 - 6CAP O11 188 1.374 3.249 -0.589 - 6CAP H80 189 0.945 3.365 -0.752 - 6CAP H81 190 0.956 3.261 -0.893 - 6CAP H82 191 1.038 3.421 -0.886 - 6CAP H83 192 1.284 3.311 -0.894 - 6CAP H84 193 1.175 3.181 -0.945 - 6CAP H85 194 1.308 3.153 -0.827 - 6CAP H86 195 1.027 3.076 -0.762 - 6CAP H87 196 1.149 3.083 -0.629 - 6CAP H88 197 0.995 3.164 -0.608 - 4.32841 4.32841 4.32841 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212800.0 - 197 - 1TET C1 1 1.587 2.932 -0.052 - 1TET O1 2 1.600 2.811 -0.070 - 1TET C2 3 1.461 2.966 0.018 - 1TET C3 4 1.348 2.877 0.023 - 1TET C4 5 1.234 2.932 0.092 - 1TET C5 6 1.224 3.063 0.135 - 1TET C6 7 1.100 3.119 0.199 - 1TET C7 8 1.093 3.207 0.307 - 1TET C8 9 0.969 3.254 0.351 - 1TET C9 10 0.849 3.221 0.279 - 1TET O2 11 0.732 3.282 0.317 - 1TET C10 12 0.610 3.238 0.258 - 1TET C11 13 0.859 3.128 0.175 - 1TET C12 14 0.982 3.081 0.134 - 1TET C13 15 1.217 3.232 0.386 - 1TET C14 16 1.250 3.368 0.411 - 1TET C15 17 1.355 3.399 0.497 - 1TET C16 18 1.436 3.298 0.547 - 1TET C17 19 1.410 3.166 0.517 - 1TET C18 20 1.300 3.131 0.436 - 1TET C19 21 1.498 3.063 0.578 - 1TET N1 22 1.587 3.006 0.470 - 1TET C20 23 1.409 2.955 0.643 - 1TET C21 24 1.339 3.147 0.112 - 1TET C22 25 1.460 3.098 0.064 - 1TET H1 26 1.346 2.775 -0.013 - 1TET H2 27 1.154 2.863 0.118 - 1TET H3 28 0.957 3.328 0.430 - 1TET H4 29 0.595 3.129 0.270 - 1TET H5 30 0.608 3.265 0.152 - 1TET H6 31 0.526 3.289 0.304 - 1TET H7 32 0.777 3.081 0.122 - 1TET H8 33 0.999 3.008 0.055 - 1TET H9 34 1.182 3.448 0.382 - 1TET H10 35 1.372 3.504 0.517 - 1TET H11 36 1.514 3.335 0.613 - 1TET H12 37 1.284 3.026 0.419 - 1TET H13 38 1.559 3.102 0.661 - 1TET H14 39 1.566 3.035 0.375 - 1TET H15 40 1.342 3.007 0.712 - 1TET H16 41 1.473 2.884 0.697 - 1TET H17 42 1.343 2.897 0.579 - 1TET H18 43 1.349 3.245 0.158 - 1TET H19 44 1.540 3.171 0.059 - 2TET C23 45 1.690 2.918 0.486 - 2TET O3 46 1.717 2.875 0.599 - 2TET C24 47 1.779 2.880 0.375 - 2TET C25 48 1.857 2.762 0.380 - 2TET C26 49 1.941 2.734 0.271 - 2TET C27 50 1.961 2.823 0.167 - 2TET C28 51 2.068 2.797 0.069 - 2TET C29 52 2.102 2.671 0.012 - 2TET C30 53 2.217 2.655 -0.073 - 2TET C31 54 2.284 2.767 -0.112 - 2TET O4 55 2.394 2.764 -0.196 - 2TET C32 56 2.408 2.658 -0.286 - 2TET C33 57 2.244 2.895 -0.069 - 2TET C34 58 2.142 2.906 0.025 - 2TET C35 59 2.014 2.547 0.021 - 2TET C36 60 2.077 2.422 0.037 - 2TET C37 61 1.996 2.309 0.046 - 2TET C38 62 1.859 2.320 0.046 - 2TET C39 63 1.798 2.446 0.025 - 2TET C40 64 1.876 2.562 0.011 - 2TET C41 65 1.645 2.454 0.028 - 2TET N2 66 1.595 2.513 -0.092 - 2TET C42 67 1.598 2.534 0.141 - 2TET C43 68 1.882 2.936 0.162 - 2TET C44 69 1.786 2.958 0.260 - 2TET H20 70 1.859 2.689 0.459 - 2TET H21 71 1.999 2.642 0.272 - 2TET H22 72 2.251 2.561 -0.116 - 2TET H23 73 2.316 2.650 -0.345 - 2TET H24 74 2.430 2.563 -0.238 - 2TET H25 75 2.483 2.687 -0.362 - 2TET H26 76 2.300 2.980 -0.107 - 2TET H27 77 2.108 3.003 0.060 - 2TET H28 78 2.185 2.418 0.046 - 2TET H29 79 2.037 2.209 0.059 - 2TET H30 80 1.795 2.234 0.058 - 2TET H31 81 1.829 2.657 -0.008 - 2TET H32 82 1.610 2.353 0.049 - 2TET H33 83 1.618 2.610 -0.116 - 2TET H34 84 1.622 2.640 0.133 - 2TET H35 85 1.637 2.490 0.233 - 2TET H36 86 1.489 2.526 0.150 - 2TET H37 87 1.881 3.010 0.083 - 2TET H38 88 1.723 3.044 0.239 - 3TET C45 89 1.512 2.444 -0.179 - 3TET O5 90 1.491 2.323 -0.152 - 3TET C46 91 1.439 2.508 -0.292 - 3TET C47 92 1.460 2.646 -0.323 - 3TET C48 93 1.386 2.702 -0.436 - 3TET C49 94 1.297 2.625 -0.512 - 3TET C50 95 1.231 2.682 -0.631 - 3TET C51 96 1.297 2.772 -0.723 - 3TET C52 97 1.225 2.837 -0.824 - 3TET C53 98 1.091 2.810 -0.838 - 3TET O6 99 1.019 2.883 -0.939 - 3TET C54 100 0.881 2.879 -0.940 - 3TET C55 101 1.026 2.726 -0.751 - 3TET C56 102 1.094 2.668 -0.646 - 3TET C57 103 1.445 2.793 -0.720 - 3TET C58 104 1.533 2.682 -0.720 - 3TET C59 105 1.664 2.701 -0.689 - 3TET C60 106 1.720 2.830 -0.669 - 3TET C61 107 1.639 2.937 -0.678 - 3TET C62 108 1.501 2.921 -0.702 - 3TET C63 109 1.701 3.075 -0.658 - 3TET N3 110 1.656 3.132 -0.537 - 3TET C64 111 1.649 3.175 -0.765 - 3TET C65 112 1.276 2.493 -0.475 - 3TET C66 113 1.346 2.437 -0.364 - 3TET H39 114 1.540 2.701 -0.277 - 3TET H40 115 1.391 2.809 -0.454 - 3TET H41 116 1.280 2.901 -0.894 - 3TET H42 117 0.847 2.964 -1.001 - 3TET H43 118 0.841 2.892 -0.840 - 3TET H44 119 0.844 2.786 -0.983 - 3TET H45 120 0.920 2.704 -0.762 - 3TET H46 121 1.042 2.606 -0.574 - 3TET H47 122 1.486 2.587 -0.739 - 3TET H48 123 1.736 2.619 -0.696 - 3TET H49 124 1.830 2.833 -0.665 - 3TET H50 125 1.429 3.002 -0.691 - 3TET H51 126 1.809 3.066 -0.670 - 3TET H52 127 1.556 3.148 -0.526 - 3TET H53 128 1.541 3.192 -0.760 - 3TET H54 129 1.677 3.130 -0.861 - 3TET H55 130 1.705 3.267 -0.746 - 3TET H56 131 1.213 2.429 -0.535 - 3TET H57 132 1.329 2.330 -0.355 - 4TET C67 133 1.735 3.226 -0.481 - 4TET O7 134 1.850 3.235 -0.517 - 4TET C68 135 1.682 3.309 -0.374 - 4TET C69 136 1.740 3.441 -0.349 - 4TET C70 137 1.702 3.515 -0.236 - 4TET C71 138 1.600 3.473 -0.149 - 4TET C72 139 1.560 3.548 -0.025 - 4TET C73 140 1.426 3.576 0.012 - 4TET C74 141 1.401 3.650 0.130 - 4TET C75 142 1.500 3.706 0.205 - 4TET O8 143 1.458 3.773 0.315 - 4TET C76 144 1.557 3.809 0.412 - 4TET C77 145 1.635 3.680 0.167 - 4TET C78 146 1.659 3.604 0.053 - 4TET C79 147 1.305 3.521 -0.051 - 4TET C80 148 1.204 3.459 0.021 - 4TET C81 149 1.092 3.407 -0.045 - 4TET C82 150 1.075 3.414 -0.183 - 4TET C83 151 1.182 3.468 -0.254 - 4TET C84 152 1.292 3.520 -0.192 - 4TET C85 153 1.175 3.464 -0.402 - 4TET N4 154 1.274 3.371 -0.456 - 4TET C86 155 1.191 3.602 -0.472 - 4TET C87 156 1.548 3.345 -0.175 - 4TET C88 157 1.574 3.273 -0.284 - 4TET H58 158 1.821 3.481 -0.407 - 4TET H59 159 1.752 3.604 -0.200 - 4TET H60 160 1.297 3.676 0.152 - 4TET H61 161 1.606 3.723 0.457 - 4TET H62 162 1.517 3.880 0.485 - 4TET H63 163 1.638 3.866 0.364 - 4TET H64 164 1.719 3.721 0.224 - 4TET H65 165 1.761 3.585 0.017 - 4TET H66 166 1.205 3.461 0.129 - 4TET H67 167 1.015 3.368 0.020 - 4TET H68 168 0.984 3.379 -0.232 - 4TET H69 169 1.379 3.562 -0.240 - 4TET H70 170 1.072 3.439 -0.431 - 4TET H71 171 1.371 3.386 -0.427 - 4TET H72 172 1.293 3.641 -0.463 - 4TET H73 173 1.122 3.681 -0.441 - 4TET H74 174 1.166 3.592 -0.578 - 4TET H75 175 1.470 3.307 -0.110 - 4TET H76 176 1.533 3.174 -0.298 - 5CAP C89 177 1.783 2.992 -0.177 - 5CAP O9 178 1.670 3.028 -0.093 - 5CAP H77 179 1.852 3.077 -0.173 - 5CAP H78 180 1.742 2.972 -0.276 - 5CAP H79 181 1.826 2.901 -0.133 - 6CAP C90 182 0.977 3.058 -0.291 - 6CAP C91 183 1.110 3.064 -0.358 - 6CAP C92 184 1.100 2.976 -0.483 - 6CAP C93 185 1.211 3.012 -0.251 - 6CAP O10 186 1.129 3.197 -0.396 - 6CAP C94 187 1.247 3.238 -0.455 - 6CAP O11 188 1.347 3.167 -0.484 - 6CAP H80 189 0.974 3.129 -0.209 - 6CAP H81 190 0.973 2.958 -0.247 - 6CAP H82 191 0.896 3.075 -0.364 - 6CAP H83 192 1.092 2.872 -0.451 - 6CAP H84 193 1.195 2.979 -0.538 - 6CAP H85 194 1.023 2.999 -0.556 - 6CAP H86 195 1.181 2.916 -0.209 - 6CAP H87 196 1.315 3.000 -0.285 - 6CAP H88 197 1.212 3.093 -0.177 - 4.31720 4.31720 4.31720 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214600.0 - 197 - 1TET C1 1 0.881 2.179 0.541 - 1TET O1 2 0.857 2.193 0.420 - 1TET C2 3 1.013 2.228 0.596 - 1TET C3 4 1.120 2.221 0.508 - 1TET C4 5 1.248 2.257 0.559 - 1TET C5 6 1.264 2.308 0.693 - 1TET C6 7 1.397 2.358 0.735 - 1TET C7 8 1.479 2.445 0.662 - 1TET C8 9 1.601 2.485 0.716 - 1TET C9 10 1.647 2.440 0.841 - 1TET O2 11 1.769 2.493 0.884 - 1TET C10 12 1.828 2.438 1.002 - 1TET C11 13 1.566 2.353 0.909 - 1TET C12 14 1.445 2.308 0.856 - 1TET C13 15 1.447 2.507 0.529 - 1TET C14 16 1.320 2.571 0.511 - 1TET C15 17 1.295 2.639 0.394 - 1TET C16 18 1.395 2.647 0.292 - 1TET C17 19 1.517 2.592 0.306 - 1TET C18 20 1.544 2.517 0.427 - 1TET C19 21 1.625 2.617 0.204 - 1TET N1 22 1.620 2.752 0.149 - 1TET C20 23 1.608 2.509 0.090 - 1TET C21 24 1.154 2.328 0.772 - 1TET C22 25 1.025 2.287 0.724 - 1TET H1 26 1.099 2.165 0.417 - 1TET H2 27 1.332 2.240 0.491 - 1TET H3 28 1.671 2.552 0.669 - 1TET H4 29 1.836 2.330 0.986 - 1TET H5 30 1.773 2.462 1.094 - 1TET H6 31 1.925 2.484 1.021 - 1TET H7 32 1.596 2.322 1.009 - 1TET H8 33 1.381 2.245 0.918 - 1TET H9 34 1.251 2.571 0.595 - 1TET H10 35 1.196 2.681 0.375 - 1TET H11 36 1.373 2.703 0.201 - 1TET H12 37 1.646 2.483 0.443 - 1TET H13 38 1.726 2.598 0.240 - 1TET H14 39 1.630 2.759 0.049 - 1TET H15 40 1.609 2.411 0.138 - 1TET H16 41 1.688 2.519 0.015 - 1TET H17 42 1.518 2.537 0.035 - 1TET H18 43 1.161 2.370 0.871 - 1TET H19 44 0.942 2.290 0.792 - 2TET C23 45 1.657 2.864 0.218 - 2TET O3 46 1.699 2.850 0.331 - 2TET C24 47 1.652 2.997 0.161 - 2TET C25 48 1.730 3.107 0.207 - 2TET C26 49 1.715 3.232 0.140 - 2TET C27 50 1.622 3.256 0.041 - 2TET C28 51 1.615 3.394 -0.013 - 2TET C29 52 1.495 3.468 -0.040 - 2TET C30 53 1.499 3.588 -0.113 - 2TET C31 54 1.616 3.640 -0.160 - 2TET O4 55 1.614 3.763 -0.224 - 2TET C32 56 1.680 3.766 -0.356 - 2TET C33 57 1.738 3.579 -0.116 - 2TET C34 58 1.736 3.454 -0.046 - 2TET C35 59 1.360 3.422 0.016 - 2TET C36 60 1.345 3.377 0.146 - 2TET C37 61 1.219 3.335 0.192 - 2TET C38 62 1.112 3.337 0.103 - 2TET C39 63 1.127 3.380 -0.027 - 2TET C40 64 1.250 3.426 -0.071 - 2TET C41 65 1.012 3.385 -0.123 - 2TET N2 66 1.048 3.313 -0.246 - 2TET C42 67 0.989 3.526 -0.171 - 2TET C43 68 1.534 3.151 0.008 - 2TET C44 69 1.556 3.022 0.061 - 2TET H20 70 1.792 3.095 0.295 - 2TET H21 71 1.778 3.313 0.175 - 2TET H22 72 1.407 3.646 -0.118 - 2TET H23 73 1.690 3.869 -0.390 - 2TET H24 74 1.617 3.705 -0.421 - 2TET H25 75 1.784 3.732 -0.350 - 2TET H26 76 1.833 3.628 -0.134 - 2TET H27 77 1.829 3.404 -0.022 - 2TET H28 78 1.429 3.383 0.213 - 2TET H29 79 1.197 3.308 0.295 - 2TET H30 80 1.014 3.308 0.141 - 2TET H31 81 1.253 3.462 -0.173 - 2TET H32 82 0.920 3.353 -0.073 - 2TET H33 83 1.126 3.347 -0.303 - 2TET H34 84 0.987 3.589 -0.082 - 2TET H35 85 0.885 3.535 -0.204 - 2TET H36 86 1.062 3.557 -0.245 - 2TET H37 87 1.469 3.176 -0.074 - 2TET H38 88 1.496 2.939 0.025 - 3TET C45 89 0.986 3.194 -0.285 - 3TET O5 90 0.890 3.155 -0.222 - 3TET C46 91 1.036 3.112 -0.402 - 3TET C47 92 0.968 2.994 -0.445 - 3TET C48 93 1.013 2.913 -0.551 - 3TET C49 94 1.126 2.952 -0.625 - 3TET C50 95 1.173 2.868 -0.732 - 3TET C51 96 1.256 2.749 -0.714 - 3TET C52 97 1.300 2.681 -0.822 - 3TET C53 98 1.267 2.725 -0.951 - 3TET O6 99 1.324 2.648 -1.053 - 3TET C54 100 1.368 2.719 -1.168 - 3TET C55 101 1.190 2.835 -0.970 - 3TET C56 102 1.142 2.904 -0.863 - 3TET C57 103 1.306 2.700 -0.586 - 3TET C58 104 1.210 2.665 -0.486 - 3TET C59 105 1.254 2.615 -0.366 - 3TET C60 106 1.392 2.603 -0.331 - 3TET C61 107 1.488 2.643 -0.437 - 3TET C62 108 1.443 2.691 -0.556 - 3TET C63 109 1.637 2.620 -0.414 - 3TET N3 110 1.716 2.745 -0.393 - 3TET C64 111 1.698 2.541 -0.529 - 3TET C65 112 1.199 3.065 -0.585 - 3TET C66 113 1.145 3.145 -0.479 - 3TET H39 114 0.884 2.957 -0.386 - 3TET H40 115 0.959 2.825 -0.585 - 3TET H41 116 1.367 2.595 -0.814 - 3TET H42 117 1.282 2.755 -1.225 - 3TET H43 118 1.425 2.645 -1.224 - 3TET H44 119 1.431 2.805 -1.144 - 3TET H45 120 1.154 2.866 -1.068 - 3TET H46 121 1.072 2.986 -0.872 - 3TET H47 122 1.104 2.658 -0.507 - 3TET H48 123 1.178 2.595 -0.292 - 3TET H49 124 1.421 2.556 -0.238 - 3TET H50 125 1.519 2.714 -0.629 - 3TET H51 126 1.646 2.557 -0.326 - 3TET H52 127 1.739 2.796 -0.478 - 3TET H53 128 1.631 2.456 -0.547 - 3TET H54 129 1.802 2.511 -0.511 - 3TET H55 130 1.700 2.592 -0.626 - 3TET H56 131 1.287 3.095 -0.640 - 3TET H57 132 1.202 3.234 -0.455 - 4TET C67 133 1.727 2.807 -0.267 - 4TET O7 134 1.683 2.753 -0.166 - 4TET C68 135 1.811 2.937 -0.264 - 4TET C69 136 1.851 3.009 -0.382 - 4TET C70 137 1.910 3.133 -0.382 - 4TET C71 138 1.935 3.197 -0.262 - 4TET C72 139 2.007 3.330 -0.256 - 4TET C73 140 1.988 3.437 -0.344 - 4TET C74 141 2.073 3.548 -0.329 - 4TET C75 142 2.164 3.566 -0.229 - 4TET O8 143 2.235 3.683 -0.239 - 4TET C76 144 2.358 3.691 -0.158 - 4TET C77 145 2.178 3.474 -0.129 - 4TET C78 146 2.100 3.353 -0.142 - 4TET C79 147 1.885 3.440 -0.447 - 4TET C80 148 1.910 3.483 -0.577 - 4TET C81 149 1.817 3.475 -0.678 - 4TET C82 150 1.683 3.430 -0.653 - 4TET C83 151 1.655 3.383 -0.525 - 4TET C84 152 1.757 3.396 -0.424 - 4TET C85 153 1.519 3.323 -0.493 - 4TET N4 154 1.438 3.419 -0.416 - 4TET C86 155 1.532 3.188 -0.417 - 4TET C87 156 1.911 3.118 -0.141 - 4TET C88 157 1.845 3.000 -0.141 - 4TET H58 158 1.824 2.972 -0.481 - 4TET H59 159 1.926 3.191 -0.473 - 4TET H60 160 2.065 3.628 -0.401 - 4TET H61 161 2.423 3.604 -0.175 - 4TET H62 162 2.333 3.697 -0.052 - 4TET H63 163 2.419 3.780 -0.178 - 4TET H64 164 2.248 3.483 -0.047 - 4TET H65 165 2.109 3.282 -0.061 - 4TET H66 166 2.012 3.515 -0.593 - 4TET H67 167 1.845 3.512 -0.776 - 4TET H68 168 1.615 3.428 -0.738 - 4TET H69 169 1.732 3.372 -0.321 - 4TET H70 170 1.474 3.294 -0.588 - 4TET H71 171 1.476 3.456 -0.329 - 4TET H72 172 1.585 3.211 -0.324 - 4TET H73 173 1.594 3.123 -0.479 - 4TET H74 174 1.436 3.138 -0.402 - 4TET H75 175 1.936 3.163 -0.046 - 4TET H76 176 1.820 2.951 -0.048 - 5CAP C89 177 0.683 2.067 0.589 - 5CAP O9 178 0.803 2.118 0.639 - 5CAP H77 179 0.641 2.005 0.669 - 5CAP H78 180 0.707 2.003 0.503 - 5CAP H79 181 0.609 2.141 0.560 - 6CAP C90 182 1.136 3.722 -0.503 - 6CAP C91 183 1.274 3.738 -0.441 - 6CAP C92 184 1.255 3.827 -0.315 - 6CAP C93 185 1.364 3.814 -0.541 - 6CAP O10 186 1.331 3.617 -0.390 - 6CAP C94 187 1.356 3.510 -0.474 - 6CAP O11 188 1.325 3.502 -0.591 - 6CAP H80 189 1.137 3.662 -0.594 - 6CAP H81 190 1.098 3.819 -0.537 - 6CAP H82 191 1.059 3.672 -0.444 - 6CAP H83 192 1.189 3.909 -0.345 - 6CAP H84 193 1.350 3.867 -0.277 - 6CAP H85 194 1.208 3.773 -0.234 - 6CAP H86 195 1.384 3.761 -0.634 - 6CAP H87 196 1.322 3.911 -0.571 - 6CAP H88 197 1.463 3.834 -0.498 - 4.31571 4.31571 4.31571 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 215200.0 - 197 - 1TET C1 1 2.028 3.308 1.077 - 1TET O1 2 2.103 3.403 1.062 - 1TET C2 3 1.907 3.292 0.992 - 1TET C3 4 1.819 3.180 1.005 - 1TET C4 5 1.701 3.176 0.934 - 1TET C5 6 1.667 3.274 0.840 - 1TET C6 7 1.528 3.273 0.782 - 1TET C7 8 1.507 3.324 0.649 - 1TET C8 9 1.375 3.313 0.600 - 1TET C9 10 1.270 3.248 0.670 - 1TET O2 11 1.146 3.245 0.613 - 1TET C10 12 1.057 3.343 0.667 - 1TET C11 13 1.299 3.200 0.801 - 1TET C12 14 1.421 3.217 0.855 - 1TET C13 15 1.613 3.364 0.559 - 1TET C14 16 1.596 3.482 0.490 - 1TET C15 17 1.688 3.519 0.395 - 1TET C16 18 1.800 3.436 0.372 - 1TET C17 19 1.826 3.321 0.448 - 1TET C18 20 1.730 3.285 0.539 - 1TET C19 21 1.957 3.257 0.425 - 1TET N1 22 1.929 3.122 0.389 - 1TET C20 23 2.041 3.259 0.554 - 1TET C21 24 1.757 3.386 0.823 - 1TET C22 25 1.875 3.398 0.903 - 1TET H1 26 1.846 3.101 1.074 - 1TET H2 27 1.636 3.090 0.953 - 1TET H3 28 1.345 3.346 0.501 - 1TET H4 29 1.107 3.440 0.670 - 1TET H5 30 1.024 3.306 0.765 - 1TET H6 31 0.971 3.360 0.600 - 1TET H7 32 1.220 3.148 0.856 - 1TET H8 33 1.449 3.201 0.958 - 1TET H9 34 1.507 3.544 0.503 - 1TET H10 35 1.667 3.611 0.342 - 1TET H11 36 1.872 3.477 0.301 - 1TET H12 37 1.739 3.192 0.594 - 1TET H13 38 2.016 3.306 0.348 - 1TET H14 39 1.834 3.089 0.402 - 1TET H15 40 2.011 3.180 0.624 - 1TET H16 41 2.029 3.354 0.609 - 1TET H17 42 2.145 3.243 0.525 - 1TET H18 43 1.728 3.469 0.759 - 1TET H19 44 1.943 3.481 0.888 - 2TET C23 45 2.018 3.037 0.322 - 2TET O3 46 2.127 3.083 0.286 - 2TET C24 47 1.978 2.896 0.292 - 2TET C25 48 2.043 2.811 0.196 - 2TET C26 49 1.983 2.685 0.168 - 2TET C27 50 1.871 2.637 0.233 - 2TET C28 51 1.818 2.504 0.203 - 2TET C29 52 1.802 2.463 0.069 - 2TET C30 53 1.771 2.330 0.045 - 2TET C31 54 1.738 2.239 0.150 - 2TET O4 55 1.690 2.109 0.141 - 2TET C32 56 1.660 2.067 0.006 - 2TET C33 57 1.749 2.286 0.283 - 2TET C34 58 1.791 2.417 0.310 - 2TET C35 59 1.829 2.551 -0.047 - 2TET C36 60 1.927 2.504 -0.129 - 2TET C37 61 1.955 2.570 -0.246 - 2TET C38 62 1.882 2.686 -0.267 - 2TET C39 63 1.790 2.742 -0.178 - 2TET C40 64 1.764 2.671 -0.067 - 2TET C41 65 1.721 2.877 -0.200 - 2TET N2 66 1.653 2.862 -0.327 - 2TET C42 67 1.823 2.990 -0.209 - 2TET C43 68 1.813 2.718 0.330 - 2TET C44 69 1.872 2.841 0.361 - 2TET H20 70 2.131 2.851 0.146 - 2TET H21 71 2.035 2.621 0.097 - 2TET H22 72 1.770 2.295 -0.058 - 2TET H23 73 1.573 2.119 -0.035 - 2TET H24 74 1.636 1.961 -0.005 - 2TET H25 75 1.739 2.084 -0.068 - 2TET H26 76 1.724 2.215 0.362 - 2TET H27 77 1.815 2.463 0.405 - 2TET H28 78 1.966 2.405 -0.110 - 2TET H29 79 2.030 2.535 -0.317 - 2TET H30 80 1.901 2.748 -0.355 - 2TET H31 81 1.695 2.702 0.011 - 2TET H32 82 1.648 2.901 -0.123 - 2TET H33 83 1.695 2.916 -0.403 - 2TET H34 84 1.768 3.082 -0.231 - 2TET H35 85 1.906 2.966 -0.275 - 2TET H36 86 1.866 2.989 -0.107 - 2TET H37 87 1.726 2.684 0.385 - 2TET H38 88 1.831 2.897 0.444 - 3TET C45 89 1.537 2.798 -0.352 - 3TET O5 90 1.472 2.750 -0.257 - 3TET C46 91 1.494 2.773 -0.490 - 3TET C47 92 1.360 2.732 -0.522 - 3TET C48 93 1.322 2.713 -0.654 - 3TET C49 94 1.414 2.723 -0.760 - 3TET C50 95 1.381 2.679 -0.898 - 3TET C51 96 1.429 2.744 -1.021 - 3TET C52 97 1.389 2.698 -1.145 - 3TET C53 98 1.307 2.588 -1.163 - 3TET O6 99 1.287 2.548 -1.291 - 3TET C54 100 1.167 2.478 -1.325 - 3TET C55 101 1.266 2.523 -1.050 - 3TET C56 102 1.295 2.567 -0.919 - 3TET C57 103 1.495 2.875 -1.020 - 3TET C58 104 1.603 2.900 -1.112 - 3TET C59 105 1.672 3.018 -1.106 - 3TET C60 106 1.644 3.119 -1.015 - 3TET C61 107 1.539 3.101 -0.924 - 3TET C62 108 1.466 2.981 -0.934 - 3TET C63 109 1.507 3.212 -0.824 - 3TET N3 110 1.432 3.164 -0.711 - 3TET C64 111 1.419 3.315 -0.900 - 3TET C65 112 1.544 2.765 -0.727 - 3TET C66 113 1.582 2.794 -0.596 - 3TET H39 114 1.290 2.719 -0.442 - 3TET H40 115 1.219 2.687 -0.678 - 3TET H41 116 1.410 2.745 -1.241 - 3TET H42 117 1.097 2.457 -1.244 - 3TET H43 118 1.191 2.381 -1.369 - 3TET H44 119 1.114 2.536 -1.400 - 3TET H45 120 1.217 2.426 -1.054 - 3TET H46 121 1.264 2.508 -0.835 - 3TET H47 122 1.627 2.826 -1.187 - 3TET H48 123 1.753 3.038 -1.177 - 3TET H49 124 1.709 3.205 -1.005 - 3TET H50 125 1.383 2.976 -0.864 - 3TET H51 126 1.601 3.260 -0.795 - 3TET H52 127 1.342 3.209 -0.699 - 3TET H53 128 1.411 3.409 -0.843 - 3TET H54 129 1.320 3.272 -0.920 - 3TET H55 130 1.454 3.338 -1.001 - 3TET H56 131 1.624 2.767 -0.800 - 3TET H57 132 1.684 2.830 -0.586 - 4TET C67 133 1.482 3.116 -0.592 - 4TET O7 134 1.604 3.107 -0.584 - 4TET C68 135 1.398 3.101 -0.468 - 4TET C69 136 1.453 3.120 -0.336 - 4TET C70 137 1.366 3.109 -0.231 - 4TET C71 138 1.233 3.067 -0.244 - 4TET C72 139 1.156 3.058 -0.114 - 4TET C73 140 1.025 3.115 -0.094 - 4TET C74 141 0.951 3.083 0.017 - 4TET C75 142 0.997 2.992 0.109 - 4TET O8 143 0.908 2.944 0.206 - 4TET C76 144 0.965 2.916 0.334 - 4TET C77 145 1.128 2.937 0.096 - 4TET C78 146 1.209 2.974 -0.014 - 4TET C79 147 0.967 3.204 -0.195 - 4TET C80 148 0.847 3.171 -0.250 - 4TET C81 149 0.787 3.248 -0.348 - 4TET C82 150 0.850 3.363 -0.389 - 4TET C83 151 0.974 3.398 -0.339 - 4TET C84 152 1.024 3.320 -0.235 - 4TET C85 153 1.047 3.510 -0.404 - 4TET N4 154 1.144 3.452 -0.495 - 4TET C86 155 1.113 3.615 -0.307 - 4TET C87 156 1.176 3.054 -0.367 - 4TET C88 157 1.259 3.067 -0.478 - 4TET H58 158 1.555 3.152 -0.322 - 4TET H59 159 1.396 3.130 -0.129 - 4TET H60 160 0.852 3.126 0.025 - 4TET H61 161 1.029 2.997 0.370 - 4TET H62 162 1.030 2.827 0.331 - 4TET H63 163 0.890 2.890 0.408 - 4TET H64 164 1.161 2.861 0.165 - 4TET H65 165 1.301 2.918 -0.024 - 4TET H66 166 0.808 3.079 -0.209 - 4TET H67 167 0.698 3.211 -0.399 - 4TET H68 168 0.805 3.416 -0.471 - 4TET H69 169 1.119 3.347 -0.189 - 4TET H70 170 0.973 3.569 -0.457 - 4TET H71 171 1.238 3.436 -0.461 - 4TET H72 172 1.183 3.571 -0.235 - 4TET H73 173 1.042 3.671 -0.247 - 4TET H74 174 1.173 3.681 -0.371 - 4TET H75 175 1.071 3.029 -0.376 - 4TET H76 176 1.221 3.060 -0.579 - 5CAP C89 177 2.118 3.252 1.297 - 5CAP O9 178 2.033 3.214 1.185 - 5CAP H77 179 2.222 3.261 1.265 - 5CAP H78 180 2.112 3.183 1.381 - 5CAP H79 181 2.089 3.355 1.321 - 6CAP C90 182 0.790 3.452 -0.805 - 6CAP C91 183 0.925 3.370 -0.782 - 6CAP C92 184 1.004 3.376 -0.914 - 6CAP C93 185 0.888 3.228 -0.741 - 6CAP O10 186 0.987 3.433 -0.672 - 6CAP C94 187 1.111 3.407 -0.621 - 6CAP O11 188 1.193 3.332 -0.674 - 6CAP H80 189 0.735 3.459 -0.710 - 6CAP H81 190 0.723 3.409 -0.881 - 6CAP H82 191 0.811 3.556 -0.834 - 6CAP H83 192 1.060 3.467 -0.928 - 6CAP H84 193 0.945 3.352 -1.004 - 6CAP H85 194 1.076 3.292 -0.912 - 6CAP H86 195 0.821 3.217 -0.656 - 6CAP H87 196 0.859 3.173 -0.831 - 6CAP H88 197 0.982 3.177 -0.715 - 4.34069 4.34069 4.34069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 215400.0 - 197 - 1TET C1 1 1.329 3.259 0.217 - 1TET O1 2 1.341 3.286 0.100 - 1TET C2 3 1.290 3.118 0.257 - 1TET C3 4 1.256 3.020 0.166 - 1TET C4 5 1.197 2.898 0.212 - 1TET C5 6 1.170 2.875 0.349 - 1TET C6 7 1.091 2.761 0.396 - 1TET C7 8 1.131 2.659 0.484 - 1TET C8 9 1.037 2.560 0.520 - 1TET C9 10 0.914 2.544 0.454 - 1TET O2 11 0.843 2.428 0.478 - 1TET C10 12 0.759 2.379 0.369 - 1TET C11 13 0.875 2.644 0.363 - 1TET C12 14 0.965 2.750 0.339 - 1TET C13 15 1.262 2.656 0.559 - 1TET C14 16 1.269 2.643 0.696 - 1TET C15 17 1.389 2.644 0.770 - 1TET C16 18 1.510 2.654 0.707 - 1TET C17 19 1.512 2.674 0.565 - 1TET C18 20 1.385 2.677 0.487 - 1TET C19 21 1.646 2.694 0.495 - 1TET N1 22 1.660 2.833 0.465 - 1TET C20 23 1.642 2.608 0.365 - 1TET C21 24 1.224 2.968 0.439 - 1TET C22 25 1.284 3.086 0.394 - 1TET H1 26 1.273 3.041 0.061 - 1TET H2 27 1.170 2.820 0.140 - 1TET H3 28 1.058 2.481 0.591 - 1TET H4 29 0.658 2.419 0.380 - 1TET H5 30 0.749 2.271 0.379 - 1TET H6 31 0.805 2.407 0.273 - 1TET H7 32 0.781 2.648 0.310 - 1TET H8 33 0.942 2.829 0.267 - 1TET H9 34 1.181 2.623 0.757 - 1TET H10 35 1.388 2.618 0.876 - 1TET H11 36 1.605 2.656 0.761 - 1TET H12 37 1.378 2.693 0.380 - 1TET H13 38 1.724 2.662 0.565 - 1TET H14 39 1.580 2.894 0.482 - 1TET H15 40 1.579 2.658 0.291 - 1TET H16 41 1.600 2.507 0.376 - 1TET H17 42 1.741 2.613 0.318 - 1TET H18 43 1.214 2.938 0.542 - 1TET H19 44 1.316 3.155 0.471 - 2TET C23 45 1.781 2.897 0.441 - 2TET O3 46 1.887 2.831 0.427 - 2TET C24 47 1.783 3.044 0.431 - 2TET C25 48 1.893 3.110 0.368 - 2TET C26 49 1.888 3.247 0.338 - 2TET C27 50 1.778 3.322 0.378 - 2TET C28 51 1.772 3.466 0.340 - 2TET C29 52 1.789 3.508 0.206 - 2TET C30 53 1.785 3.642 0.176 - 2TET C31 54 1.737 3.736 0.269 - 2TET O4 55 1.725 3.872 0.229 - 2TET C32 56 1.668 3.889 0.098 - 2TET C33 57 1.711 3.696 0.399 - 2TET C34 58 1.738 3.564 0.432 - 2TET C35 59 1.803 3.409 0.095 - 2TET C36 60 1.906 3.426 0.002 - 2TET C37 61 1.914 3.348 -0.111 - 2TET C38 62 1.825 3.239 -0.125 - 2TET C39 63 1.723 3.221 -0.034 - 2TET C40 64 1.708 3.306 0.073 - 2TET C41 65 1.634 3.096 -0.046 - 2TET N2 66 1.502 3.125 -0.099 - 2TET C42 67 1.634 3.020 0.091 - 2TET C43 68 1.673 3.261 0.448 - 2TET C44 69 1.669 3.121 0.470 - 2TET H20 70 1.976 3.051 0.329 - 2TET H21 71 1.966 3.294 0.279 - 2TET H22 72 1.815 3.671 0.075 - 2TET H23 73 1.678 3.996 0.085 - 2TET H24 74 1.562 3.863 0.098 - 2TET H25 75 1.718 3.839 0.015 - 2TET H26 76 1.669 3.765 0.473 - 2TET H27 77 1.712 3.544 0.536 - 2TET H28 78 1.981 3.504 0.013 - 2TET H29 79 1.995 3.365 -0.181 - 2TET H30 80 1.836 3.172 -0.209 - 2TET H31 81 1.623 3.304 0.140 - 2TET H32 82 1.688 3.033 -0.119 - 2TET H33 83 1.447 3.199 -0.055 - 2TET H34 84 1.731 2.975 0.112 - 2TET H35 85 1.557 2.943 0.090 - 2TET H36 86 1.603 3.083 0.175 - 2TET H37 87 1.583 3.318 0.463 - 2TET H38 88 1.576 3.081 0.509 - 3TET C45 89 1.438 3.045 -0.192 - 3TET O5 90 1.495 2.948 -0.233 - 3TET C46 91 1.298 3.069 -0.244 - 3TET C47 92 1.233 3.184 -0.201 - 3TET C48 93 1.098 3.208 -0.235 - 3TET C49 94 1.031 3.121 -0.320 - 3TET C50 95 0.895 3.152 -0.352 - 3TET C51 96 0.851 3.157 -0.489 - 3TET C52 97 0.711 3.167 -0.510 - 3TET C53 98 0.623 3.187 -0.409 - 3TET O6 99 0.488 3.212 -0.425 - 3TET C54 100 0.436 3.195 -0.555 - 3TET C55 101 0.670 3.190 -0.274 - 3TET C56 102 0.803 3.167 -0.243 - 3TET C57 103 0.939 3.131 -0.602 - 3TET C58 104 0.902 3.039 -0.706 - 3TET C59 105 0.985 3.031 -0.824 - 3TET C60 106 1.103 3.098 -0.828 - 3TET C61 107 1.138 3.185 -0.724 - 3TET C62 108 1.056 3.204 -0.612 - 3TET C63 109 1.281 3.257 -0.743 - 3TET N3 110 1.375 3.151 -0.690 - 3TET C64 111 1.292 3.378 -0.657 - 3TET C65 112 1.103 3.006 -0.360 - 3TET C66 113 1.236 2.978 -0.326 - 3TET H39 114 1.280 3.263 -0.142 - 3TET H40 115 1.038 3.292 -0.204 - 3TET H41 116 0.672 3.158 -0.612 - 3TET H42 117 0.436 3.088 -0.581 - 3TET H43 118 0.487 3.256 -0.631 - 3TET H44 119 0.333 3.230 -0.551 - 3TET H45 120 0.598 3.210 -0.196 - 3TET H46 121 0.837 3.162 -0.140 - 3TET H47 122 0.810 2.986 -0.684 - 3TET H48 123 0.955 2.964 -0.905 - 3TET H49 124 1.157 3.108 -0.922 - 3TET H50 125 1.097 3.271 -0.537 - 3TET H51 126 1.300 3.284 -0.847 - 3TET H52 127 1.340 3.104 -0.606 - 3TET H53 128 1.218 3.453 -0.683 - 3TET H54 129 1.393 3.416 -0.672 - 3TET H55 130 1.288 3.359 -0.549 - 3TET H56 131 1.049 2.940 -0.428 - 3TET H57 132 1.291 2.892 -0.365 - 4TET C67 133 1.470 3.081 -0.766 - 4TET O7 134 1.476 3.104 -0.886 - 4TET C68 135 1.545 2.966 -0.709 - 4TET C69 136 1.619 2.880 -0.787 - 4TET C70 137 1.663 2.758 -0.734 - 4TET C71 138 1.648 2.726 -0.599 - 4TET C72 139 1.695 2.592 -0.547 - 4TET C73 140 1.753 2.557 -0.428 - 4TET C74 141 1.771 2.425 -0.389 - 4TET C75 142 1.740 2.324 -0.480 - 4TET O8 143 1.768 2.192 -0.434 - 4TET C76 144 1.745 2.090 -0.532 - 4TET C77 145 1.687 2.352 -0.601 - 4TET C78 146 1.664 2.488 -0.637 - 4TET C79 147 1.789 2.657 -0.331 - 4TET C80 148 1.756 2.652 -0.187 - 4TET C81 149 1.804 2.744 -0.095 - 4TET C82 150 1.893 2.844 -0.142 - 4TET C83 151 1.927 2.852 -0.276 - 4TET C84 152 1.878 2.756 -0.368 - 4TET C85 153 2.019 2.963 -0.322 - 4TET N4 154 1.939 3.031 -0.423 - 4TET C86 155 2.151 2.912 -0.377 - 4TET C87 156 1.600 2.828 -0.514 - 4TET C88 157 1.535 2.946 -0.573 - 4TET H58 158 1.644 2.895 -0.892 - 4TET H59 159 1.710 2.694 -0.808 - 4TET H60 160 1.812 2.402 -0.290 - 4TET H61 161 1.638 2.078 -0.550 - 4TET H62 162 1.782 1.996 -0.490 - 4TET H63 163 1.808 2.109 -0.618 - 4TET H64 164 1.657 2.273 -0.668 - 4TET H65 165 1.619 2.516 -0.732 - 4TET H66 166 1.692 2.574 -0.148 - 4TET H67 167 1.768 2.734 0.007 - 4TET H68 168 1.927 2.915 -0.068 - 4TET H69 169 1.901 2.755 -0.475 - 4TET H70 170 2.040 3.028 -0.237 - 4TET H71 171 1.861 2.982 -0.466 - 4TET H72 172 2.208 2.998 -0.411 - 4TET H73 173 2.141 2.838 -0.458 - 4TET H74 174 2.207 2.862 -0.298 - 4TET H75 175 1.596 2.812 -0.407 - 4TET H76 176 1.491 3.021 -0.508 - 5CAP C89 177 1.398 3.476 0.290 - 5CAP O9 178 1.362 3.341 0.319 - 5CAP H77 179 1.498 3.472 0.245 - 5CAP H78 180 1.405 3.549 0.371 - 5CAP H79 181 1.334 3.521 0.214 - 6CAP C90 182 1.738 3.315 -0.710 - 6CAP C91 183 1.846 3.337 -0.600 - 6CAP C92 184 1.793 3.444 -0.502 - 6CAP C93 185 1.973 3.379 -0.660 - 6CAP O10 186 1.853 3.202 -0.546 - 6CAP C94 187 1.942 3.167 -0.452 - 6CAP O11 188 2.026 3.242 -0.403 - 6CAP H80 189 1.640 3.318 -0.661 - 6CAP H81 190 1.750 3.222 -0.764 - 6CAP H82 191 1.725 3.400 -0.777 - 6CAP H83 192 1.712 3.402 -0.441 - 6CAP H84 193 1.749 3.527 -0.557 - 6CAP H85 194 1.879 3.469 -0.439 - 6CAP H86 195 1.947 3.476 -0.704 - 6CAP H87 196 2.058 3.394 -0.593 - 6CAP H88 197 1.994 3.305 -0.737 - 4.32718 4.32718 4.32718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 215800.0 - 197 - 1TET C1 1 1.210 3.089 0.204 - 1TET O1 2 1.239 3.074 0.087 - 1TET C2 3 1.192 2.968 0.284 - 1TET C3 4 1.158 2.849 0.215 - 1TET C4 5 1.120 2.733 0.288 - 1TET C5 6 1.112 2.728 0.427 - 1TET C6 7 1.050 2.614 0.491 - 1TET C7 8 1.102 2.564 0.615 - 1TET C8 9 1.046 2.453 0.674 - 1TET C9 10 0.938 2.392 0.627 - 1TET O2 11 0.888 2.296 0.709 - 1TET C10 12 0.757 2.253 0.673 - 1TET C11 13 0.890 2.427 0.503 - 1TET C12 14 0.944 2.538 0.432 - 1TET C13 15 1.222 2.621 0.683 - 1TET C14 16 1.220 2.667 0.819 - 1TET C15 17 1.328 2.715 0.881 - 1TET C16 18 1.449 2.727 0.815 - 1TET C17 19 1.464 2.682 0.682 - 1TET C18 20 1.346 2.631 0.619 - 1TET C19 21 1.593 2.706 0.608 - 1TET N1 22 1.574 2.839 0.561 - 1TET C20 23 1.623 2.600 0.490 - 1TET C21 24 1.151 2.847 0.494 - 1TET C22 25 1.188 2.965 0.422 - 1TET H1 26 1.145 2.852 0.107 - 1TET H2 27 1.098 2.644 0.230 - 1TET H3 28 1.088 2.412 0.766 - 1TET H4 29 0.704 2.201 0.754 - 1TET H5 30 0.767 2.184 0.588 - 1TET H6 31 0.690 2.335 0.648 - 1TET H7 32 0.810 2.372 0.455 - 1TET H8 33 0.897 2.566 0.339 - 1TET H9 34 1.123 2.669 0.869 - 1TET H10 35 1.330 2.747 0.985 - 1TET H11 36 1.532 2.777 0.864 - 1TET H12 37 1.360 2.607 0.516 - 1TET H13 38 1.678 2.704 0.676 - 1TET H14 39 1.480 2.877 0.545 - 1TET H15 40 1.555 2.611 0.405 - 1TET H16 41 1.615 2.499 0.530 - 1TET H17 42 1.728 2.617 0.462 - 1TET H18 43 1.156 2.863 0.601 - 1TET H19 44 1.210 3.051 0.486 - 2TET C23 45 1.684 2.924 0.531 - 2TET O3 46 1.803 2.889 0.560 - 2TET C24 47 1.657 3.064 0.486 - 2TET C25 48 1.757 3.143 0.425 - 2TET C26 49 1.725 3.278 0.386 - 2TET C27 50 1.590 3.319 0.385 - 2TET C28 51 1.556 3.448 0.329 - 2TET C29 52 1.572 3.481 0.192 - 2TET C30 53 1.539 3.614 0.148 - 2TET C31 54 1.495 3.710 0.246 - 2TET O4 55 1.452 3.834 0.210 - 2TET C32 56 1.498 3.898 0.089 - 2TET C33 57 1.480 3.672 0.373 - 2TET C34 58 1.515 3.549 0.419 - 2TET C35 59 1.625 3.390 0.088 - 2TET C36 60 1.702 3.440 -0.016 - 2TET C37 61 1.730 3.365 -0.130 - 2TET C38 62 1.691 3.233 -0.137 - 2TET C39 63 1.618 3.183 -0.026 - 2TET C40 64 1.580 3.262 0.081 - 2TET C41 65 1.578 3.042 -0.034 - 2TET N2 66 1.457 3.036 -0.105 - 2TET C42 67 1.571 2.974 0.106 - 2TET C43 68 1.493 3.236 0.446 - 2TET C44 69 1.529 3.113 0.494 - 2TET H20 70 1.860 3.110 0.416 - 2TET H21 71 1.798 3.341 0.337 - 2TET H22 72 1.546 3.646 0.046 - 2TET H23 73 1.607 3.904 0.096 - 2TET H24 74 1.468 4.003 0.083 - 2TET H25 75 1.460 3.858 -0.005 - 2TET H26 76 1.439 3.743 0.444 - 2TET H27 77 1.486 3.524 0.521 - 2TET H28 78 1.745 3.539 -0.006 - 2TET H29 79 1.788 3.418 -0.205 - 2TET H30 80 1.717 3.167 -0.219 - 2TET H31 81 1.513 3.223 0.158 - 2TET H32 82 1.661 2.992 -0.084 - 2TET H33 83 1.372 3.055 -0.052 - 2TET H34 84 1.656 2.999 0.171 - 2TET H35 85 1.576 2.867 0.089 - 2TET H36 86 1.482 2.998 0.164 - 2TET H37 87 1.394 3.278 0.464 - 2TET H38 88 1.443 3.069 0.545 - 3TET C45 89 1.445 2.972 -0.223 - 3TET O5 90 1.543 2.939 -0.291 - 3TET C46 91 1.312 2.939 -0.285 - 3TET C47 92 1.190 2.995 -0.237 - 3TET C48 93 1.069 2.959 -0.297 - 3TET C49 94 1.062 2.874 -0.406 - 3TET C50 95 0.933 2.845 -0.472 - 3TET C51 96 0.912 2.847 -0.611 - 3TET C52 97 0.783 2.798 -0.657 - 3TET C53 98 0.680 2.756 -0.572 - 3TET O6 99 0.564 2.716 -0.639 - 3TET C54 100 0.465 2.650 -0.552 - 3TET C55 101 0.698 2.776 -0.434 - 3TET C56 102 0.825 2.820 -0.390 - 3TET C57 103 1.009 2.897 -0.707 - 3TET C58 104 1.030 2.827 -0.833 - 3TET C59 105 1.116 2.882 -0.927 - 3TET C60 106 1.193 2.993 -0.900 - 3TET C61 107 1.180 3.063 -0.777 - 3TET C62 108 1.088 3.011 -0.681 - 3TET C63 109 1.271 3.183 -0.756 - 3TET N3 110 1.399 3.145 -0.696 - 3TET C64 111 1.214 3.294 -0.664 - 3TET C65 112 1.177 2.825 -0.462 - 3TET C66 113 1.301 2.855 -0.400 - 3TET H39 114 1.190 3.060 -0.149 - 3TET H40 115 0.979 3.003 -0.252 - 3TET H41 116 0.756 2.791 -0.761 - 3TET H42 117 0.511 2.572 -0.489 - 3TET H43 118 0.383 2.602 -0.607 - 3TET H44 119 0.424 2.726 -0.486 - 3TET H45 120 0.615 2.755 -0.367 - 3TET H46 121 0.844 2.813 -0.283 - 3TET H47 122 0.980 2.733 -0.852 - 3TET H48 123 1.135 2.817 -1.011 - 3TET H49 124 1.255 3.019 -0.985 - 3TET H50 125 1.074 3.062 -0.588 - 3TET H51 126 1.290 3.237 -0.850 - 3TET H52 127 1.394 3.086 -0.613 - 3TET H53 128 1.123 3.336 -0.706 - 3TET H54 129 1.286 3.376 -0.653 - 3TET H55 130 1.200 3.252 -0.564 - 3TET H56 131 1.178 2.760 -0.548 - 3TET H57 132 1.390 2.808 -0.439 - 4TET C67 133 1.515 3.129 -0.765 - 4TET O7 134 1.517 3.172 -0.880 - 4TET C68 135 1.626 3.047 -0.719 - 4TET C69 136 1.725 3.008 -0.811 - 4TET C70 137 1.828 2.922 -0.765 - 4TET C71 138 1.836 2.879 -0.636 - 4TET C72 139 1.946 2.791 -0.597 - 4TET C73 140 2.021 2.809 -0.479 - 4TET C74 141 2.122 2.721 -0.452 - 4TET C75 142 2.150 2.617 -0.546 - 4TET O8 143 2.254 2.527 -0.524 - 4TET C76 144 2.352 2.550 -0.423 - 4TET C77 145 2.074 2.598 -0.663 - 4TET C78 146 1.968 2.685 -0.688 - 4TET C79 147 2.013 2.918 -0.375 - 4TET C80 148 1.988 2.883 -0.244 - 4TET C81 149 1.971 2.984 -0.146 - 4TET C82 150 1.996 3.116 -0.184 - 4TET C83 151 2.022 3.153 -0.316 - 4TET C84 152 2.032 3.051 -0.409 - 4TET C85 153 2.037 3.306 -0.356 - 4TET N4 154 1.933 3.326 -0.456 - 4TET C86 155 2.177 3.333 -0.396 - 4TET C87 156 1.739 2.924 -0.542 - 4TET C88 157 1.641 3.008 -0.583 - 4TET H58 158 1.735 3.047 -0.912 - 4TET H59 159 1.903 2.895 -0.838 - 4TET H60 160 2.185 2.727 -0.364 - 4TET H61 161 2.425 2.470 -0.413 - 4TET H62 162 2.309 2.552 -0.322 - 4TET H63 163 2.408 2.639 -0.452 - 4TET H64 164 2.103 2.525 -0.737 - 4TET H65 165 1.905 2.677 -0.776 - 4TET H66 166 1.990 2.777 -0.219 - 4TET H67 167 1.955 2.968 -0.040 - 4TET H68 168 1.995 3.200 -0.116 - 4TET H69 169 2.048 3.077 -0.514 - 4TET H70 170 2.016 3.374 -0.273 - 4TET H71 171 1.894 3.240 -0.496 - 4TET H72 172 2.240 3.327 -0.307 - 4TET H73 173 2.192 3.433 -0.437 - 4TET H74 174 2.213 3.262 -0.470 - 4TET H75 175 1.748 2.898 -0.437 - 4TET H76 176 1.567 3.043 -0.511 - 5CAP C89 177 1.225 3.328 0.185 - 5CAP O9 178 1.194 3.211 0.266 - 5CAP H77 179 1.309 3.323 0.115 - 5CAP H78 180 1.252 3.402 0.261 - 5CAP H79 181 1.135 3.364 0.133 - 6CAP C90 182 1.673 3.513 -0.769 - 6CAP C91 183 1.778 3.574 -0.676 - 6CAP C92 184 1.706 3.670 -0.581 - 6CAP C93 185 1.891 3.643 -0.751 - 6CAP O10 186 1.817 3.454 -0.606 - 6CAP C94 187 1.910 3.450 -0.512 - 6CAP O11 188 1.978 3.549 -0.477 - 6CAP H80 189 1.643 3.595 -0.835 - 6CAP H81 190 1.587 3.480 -0.709 - 6CAP H82 191 1.705 3.425 -0.826 - 6CAP H83 192 1.649 3.613 -0.506 - 6CAP H84 193 1.634 3.736 -0.632 - 6CAP H85 194 1.773 3.741 -0.531 - 6CAP H86 195 1.850 3.733 -0.799 - 6CAP H87 196 1.972 3.674 -0.685 - 6CAP H88 197 1.928 3.573 -0.827 - 4.32639 4.32639 4.32639 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216200.0 - 197 - 1TET C1 1 1.381 2.297 0.847 - 1TET O1 2 1.341 2.220 0.762 - 1TET C2 3 1.299 2.416 0.877 - 1TET C3 4 1.165 2.412 0.850 - 1TET C4 5 1.081 2.523 0.878 - 1TET C5 6 1.139 2.641 0.929 - 1TET C6 7 1.058 2.764 0.950 - 1TET C7 8 1.101 2.893 0.904 - 1TET C8 9 1.016 3.005 0.925 - 1TET C9 10 0.892 2.994 0.987 - 1TET O2 11 0.826 3.113 1.013 - 1TET C10 12 0.721 3.117 1.109 - 1TET C11 13 0.859 2.867 1.036 - 1TET C12 14 0.938 2.757 1.017 - 1TET C13 15 1.211 2.927 0.808 - 1TET C14 16 1.243 2.841 0.703 - 1TET C15 17 1.349 2.871 0.623 - 1TET C16 18 1.428 2.981 0.651 - 1TET C17 19 1.404 3.066 0.756 - 1TET C18 20 1.288 3.042 0.830 - 1TET C19 21 1.491 3.187 0.781 - 1TET N1 22 1.540 3.241 0.663 - 1TET C20 23 1.614 3.144 0.863 - 1TET C21 24 1.278 2.648 0.956 - 1TET C22 25 1.350 2.534 0.929 - 1TET H1 26 1.131 2.321 0.802 - 1TET H2 27 0.974 2.512 0.868 - 1TET H3 28 1.049 3.106 0.900 - 1TET H4 29 0.692 3.221 1.129 - 1TET H5 30 0.761 3.080 1.204 - 1TET H6 31 0.629 3.063 1.083 - 1TET H7 32 0.766 2.852 1.089 - 1TET H8 33 0.904 2.659 1.049 - 1TET H9 34 1.185 2.750 0.689 - 1TET H10 35 1.375 2.804 0.542 - 1TET H11 36 1.513 3.001 0.587 - 1TET H12 37 1.266 3.117 0.905 - 1TET H13 38 1.437 3.261 0.840 - 1TET H14 39 1.590 3.184 0.596 - 1TET H15 40 1.673 3.067 0.814 - 1TET H16 41 1.584 3.109 0.962 - 1TET H17 42 1.684 3.227 0.875 - 1TET H18 43 1.316 2.740 0.998 - 1TET H19 44 1.457 2.533 0.946 - 2TET C23 45 1.524 3.369 0.619 - 2TET O3 46 1.449 3.442 0.682 - 2TET C24 47 1.591 3.403 0.493 - 2TET C25 48 1.643 3.303 0.405 - 2TET C26 49 1.697 3.337 0.285 - 2TET C27 50 1.707 3.470 0.254 - 2TET C28 51 1.768 3.497 0.120 - 2TET C29 52 1.716 3.447 -0.002 - 2TET C30 53 1.792 3.483 -0.115 - 2TET C31 54 1.904 3.564 -0.119 - 2TET O4 55 1.971 3.583 -0.236 - 2TET C32 56 2.085 3.670 -0.236 - 2TET C33 57 1.948 3.611 0.003 - 2TET C34 58 1.885 3.572 0.121 - 2TET C35 59 1.596 3.368 -0.019 - 2TET C36 60 1.482 3.391 0.060 - 2TET C37 61 1.367 3.314 0.033 - 2TET C38 62 1.366 3.210 -0.061 - 2TET C39 63 1.475 3.184 -0.133 - 2TET C40 64 1.593 3.260 -0.113 - 2TET C41 65 1.474 3.062 -0.219 - 2TET N2 66 1.401 3.098 -0.345 - 2TET C42 67 1.421 2.934 -0.148 - 2TET C43 68 1.668 3.579 0.341 - 2TET C44 69 1.609 3.543 0.461 - 2TET H20 70 1.638 3.198 0.436 - 2TET H21 71 1.740 3.262 0.220 - 2TET H22 72 1.763 3.447 -0.213 - 2TET H23 73 2.130 3.681 -0.335 - 2TET H24 74 2.160 3.634 -0.164 - 2TET H25 75 2.057 3.772 -0.206 - 2TET H26 76 2.022 3.687 0.016 - 2TET H27 77 1.915 3.614 0.216 - 2TET H28 78 1.476 3.463 0.141 - 2TET H29 79 1.277 3.324 0.093 - 2TET H30 80 1.273 3.158 -0.080 - 2TET H31 81 1.688 3.235 -0.160 - 2TET H32 82 1.574 3.028 -0.250 - 2TET H33 83 1.323 3.163 -0.336 - 2TET H34 84 1.469 2.925 -0.050 - 2TET H35 85 1.443 2.843 -0.204 - 2TET H36 86 1.314 2.945 -0.127 - 2TET H37 87 1.687 3.682 0.315 - 2TET H38 88 1.573 3.615 0.533 - 3TET C45 89 1.416 3.028 -0.462 - 3TET O5 90 1.493 2.929 -0.459 - 3TET C46 91 1.335 3.064 -0.585 - 3TET C47 92 1.262 3.186 -0.582 - 3TET C48 93 1.181 3.221 -0.694 - 3TET C49 94 1.173 3.130 -0.807 - 3TET C50 95 1.079 3.157 -0.925 - 3TET C51 96 1.106 3.126 -1.060 - 3TET C52 97 1.012 3.138 -1.163 - 3TET C53 98 0.885 3.199 -1.140 - 3TET O6 99 0.793 3.226 -1.236 - 3TET C54 100 0.828 3.216 -1.374 - 3TET C55 101 0.858 3.240 -1.015 - 3TET C56 102 0.950 3.219 -0.903 - 3TET C57 103 1.239 3.086 -1.100 - 3TET C58 104 1.260 2.977 -1.184 - 3TET C59 105 1.387 2.950 -1.237 - 3TET C60 106 1.496 3.026 -1.195 - 3TET C61 107 1.480 3.137 -1.112 - 3TET C62 108 1.349 3.160 -1.067 - 3TET C63 109 1.599 3.229 -1.078 - 3TET N3 110 1.640 3.212 -0.935 - 3TET C64 111 1.566 3.381 -1.081 - 3TET C65 112 1.250 3.012 -0.809 - 3TET C66 113 1.336 2.981 -0.700 - 3TET H39 114 1.259 3.247 -0.492 - 3TET H40 115 1.108 3.300 -0.691 - 3TET H41 116 1.031 3.108 -1.265 - 3TET H42 117 0.743 3.230 -1.441 - 3TET H43 118 0.870 3.114 -1.383 - 3TET H44 119 0.898 3.294 -1.405 - 3TET H45 120 0.762 3.287 -0.995 - 3TET H46 121 0.932 3.256 -0.802 - 3TET H47 122 1.183 2.905 -1.212 - 3TET H48 123 1.389 2.881 -1.321 - 3TET H49 124 1.589 3.003 -1.245 - 3TET H50 125 1.332 3.240 -0.995 - 3TET H51 126 1.681 3.210 -1.149 - 3TET H52 127 1.567 3.202 -0.866 - 3TET H53 128 1.519 3.406 -1.177 - 3TET H54 129 1.662 3.434 -1.071 - 3TET H55 130 1.499 3.403 -0.997 - 3TET H56 131 1.257 2.948 -0.896 - 3TET H57 132 1.394 2.889 -0.706 - 4TET C67 133 1.774 3.217 -0.893 - 4TET O7 134 1.861 3.240 -0.979 - 4TET C68 135 1.822 3.196 -0.758 - 4TET C69 136 1.744 3.116 -0.676 - 4TET C70 137 1.778 3.104 -0.541 - 4TET C71 138 1.895 3.165 -0.494 - 4TET C72 139 1.936 3.140 -0.352 - 4TET C73 140 1.919 3.013 -0.285 - 4TET C74 141 1.951 3.011 -0.153 - 4TET C75 142 1.990 3.122 -0.078 - 4TET O8 143 2.016 3.105 0.057 - 4TET C76 144 2.077 3.213 0.138 - 4TET C77 145 2.008 3.239 -0.140 - 4TET C78 146 1.979 3.250 -0.278 - 4TET C79 147 1.904 2.886 -0.349 - 4TET C80 148 1.994 2.841 -0.448 - 4TET C81 149 1.979 2.717 -0.503 - 4TET C82 150 1.875 2.632 -0.468 - 4TET C83 151 1.772 2.680 -0.380 - 4TET C84 152 1.790 2.809 -0.324 - 4TET C85 153 1.663 2.586 -0.340 - 4TET N4 154 1.537 2.637 -0.395 - 4TET C86 155 1.654 2.575 -0.193 - 4TET C87 156 1.970 3.240 -0.575 - 4TET C88 157 1.938 3.256 -0.707 - 4TET H58 158 1.651 3.077 -0.717 - 4TET H59 159 1.715 3.049 -0.472 - 4TET H60 160 1.943 2.917 -0.102 - 4TET H61 161 1.995 3.283 0.157 - 4TET H62 162 2.166 3.257 0.092 - 4TET H63 163 2.115 3.179 0.235 - 4TET H64 164 2.044 3.324 -0.083 - 4TET H65 165 2.003 3.341 -0.333 - 4TET H66 166 2.080 2.903 -0.472 - 4TET H67 167 2.058 2.687 -0.571 - 4TET H68 168 1.863 2.533 -0.512 - 4TET H69 169 1.713 2.846 -0.258 - 4TET H70 170 1.683 2.485 -0.376 - 4TET H71 171 1.528 2.738 -0.407 - 4TET H72 172 1.753 2.550 -0.153 - 4TET H73 173 1.585 2.498 -0.162 - 4TET H74 174 1.625 2.672 -0.151 - 4TET H75 175 2.058 3.294 -0.539 - 4TET H76 176 1.993 3.327 -0.769 - 5CAP C89 177 1.582 2.183 0.864 - 5CAP O9 178 1.504 2.289 0.910 - 5CAP H77 179 1.527 2.088 0.871 - 5CAP H78 180 1.668 2.177 0.931 - 5CAP H79 181 1.620 2.205 0.763 - 6CAP C90 182 1.146 2.512 -0.436 - 6CAP C91 183 1.223 2.570 -0.555 - 6CAP C92 184 1.140 2.676 -0.630 - 6CAP C93 185 1.246 2.458 -0.659 - 6CAP O10 186 1.344 2.637 -0.515 - 6CAP C94 187 1.438 2.567 -0.447 - 6CAP O11 188 1.446 2.444 -0.437 - 6CAP H80 189 1.188 2.420 -0.394 - 6CAP H81 190 1.048 2.486 -0.476 - 6CAP H82 191 1.145 2.583 -0.352 - 6CAP H83 192 1.198 2.710 -0.715 - 6CAP H84 193 1.112 2.760 -0.566 - 6CAP H85 194 1.048 2.636 -0.673 - 6CAP H86 195 1.157 2.438 -0.720 - 6CAP H87 196 1.326 2.486 -0.727 - 6CAP H88 197 1.269 2.366 -0.606 - 4.32332 4.32332 4.32332 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216400.0 - 197 - 1TET C1 1 0.882 2.481 0.418 - 1TET O1 2 0.764 2.465 0.380 - 1TET C2 3 0.900 2.571 0.533 - 1TET C3 4 0.794 2.641 0.589 - 1TET C4 5 0.807 2.716 0.709 - 1TET C5 6 0.936 2.730 0.760 - 1TET C6 7 0.960 2.799 0.884 - 1TET C7 8 1.052 2.903 0.896 - 1TET C8 9 1.063 2.976 1.016 - 1TET C9 10 0.998 2.938 1.127 - 1TET O2 11 1.023 3.012 1.240 - 1TET C10 12 0.957 2.977 1.370 - 1TET C11 13 0.905 2.832 1.123 - 1TET C12 14 0.882 2.764 1.000 - 1TET C13 15 1.125 2.965 0.777 - 1TET C14 16 1.070 2.999 0.655 - 1TET C15 17 1.143 3.058 0.553 - 1TET C16 18 1.278 3.088 0.573 - 1TET C17 19 1.341 3.067 0.703 - 1TET C18 20 1.258 2.998 0.797 - 1TET C19 21 1.485 3.121 0.731 - 1TET N1 22 1.542 3.186 0.612 - 1TET C20 23 1.575 3.011 0.786 - 1TET C21 24 1.044 2.665 0.703 - 1TET C22 25 1.026 2.583 0.590 - 1TET H1 26 0.694 2.634 0.549 - 1TET H2 27 0.729 2.774 0.756 - 1TET H3 28 1.128 3.062 1.026 - 1TET H4 29 1.010 3.034 1.448 - 1TET H5 30 0.966 2.870 1.387 - 1TET H6 31 0.850 2.999 1.382 - 1TET H7 32 0.851 2.797 1.211 - 1TET H8 33 0.816 2.677 0.995 - 1TET H9 34 0.963 2.981 0.639 - 1TET H10 35 1.103 3.088 0.456 - 1TET H11 36 1.331 3.137 0.492 - 1TET H12 37 1.304 2.967 0.890 - 1TET H13 38 1.476 3.191 0.816 - 1TET H14 39 1.523 3.150 0.519 - 1TET H15 40 1.589 2.930 0.713 - 1TET H16 41 1.522 2.965 0.872 - 1TET H17 42 1.670 3.052 0.817 - 1TET H18 43 1.146 2.670 0.743 - 1TET H19 44 1.111 2.531 0.548 - 2TET C23 45 1.615 3.305 0.623 - 2TET O3 46 1.638 3.352 0.739 - 2TET C24 47 1.667 3.354 0.500 - 2TET C25 48 1.692 3.269 0.391 - 2TET C26 49 1.746 3.313 0.270 - 2TET C27 50 1.800 3.445 0.259 - 2TET C28 51 1.869 3.488 0.139 - 2TET C29 52 1.821 3.460 0.006 - 2TET C30 53 1.905 3.491 -0.102 - 2TET C31 54 2.020 3.566 -0.082 - 2TET O4 55 2.097 3.608 -0.183 - 2TET C32 56 2.023 3.704 -0.265 - 2TET C33 57 2.061 3.599 0.047 - 2TET C34 58 1.992 3.554 0.155 - 2TET C35 59 1.686 3.401 -0.018 - 2TET C36 60 1.565 3.464 0.020 - 2TET C37 61 1.439 3.414 -0.010 - 2TET C38 62 1.429 3.296 -0.093 - 2TET C39 63 1.548 3.233 -0.146 - 2TET C40 64 1.676 3.292 -0.109 - 2TET C41 65 1.544 3.111 -0.225 - 2TET N2 66 1.464 3.132 -0.344 - 2TET C42 67 1.474 3.006 -0.130 - 2TET C43 68 1.787 3.530 0.373 - 2TET C44 69 1.724 3.484 0.491 - 2TET H20 70 1.645 3.171 0.388 - 2TET H21 71 1.752 3.245 0.185 - 2TET H22 72 1.877 3.465 -0.203 - 2TET H23 73 1.946 3.759 -0.210 - 2TET H24 74 1.972 3.647 -0.345 - 2TET H25 75 2.090 3.779 -0.308 - 2TET H26 76 2.155 3.650 0.065 - 2TET H27 77 2.029 3.578 0.254 - 2TET H28 78 1.572 3.551 0.086 - 2TET H29 79 1.349 3.460 0.029 - 2TET H30 80 1.332 3.250 -0.112 - 2TET H31 81 1.769 3.243 -0.138 - 2TET H32 82 1.647 3.090 -0.254 - 2TET H33 83 1.441 3.228 -0.366 - 2TET H34 84 1.514 3.022 -0.030 - 2TET H35 85 1.495 2.904 -0.164 - 2TET H36 86 1.367 3.018 -0.120 - 2TET H37 87 1.827 3.631 0.378 - 2TET H38 88 1.732 3.542 0.581 - 3TET C45 89 1.455 3.044 -0.451 - 3TET O5 90 1.523 2.941 -0.443 - 3TET C46 91 1.372 3.067 -0.569 - 3TET C47 92 1.322 3.191 -0.609 - 3TET C48 93 1.246 3.208 -0.722 - 3TET C49 94 1.218 3.094 -0.800 - 3TET C50 95 1.131 3.113 -0.920 - 3TET C51 96 1.163 3.064 -1.049 - 3TET C52 97 1.075 3.066 -1.157 - 3TET C53 98 0.954 3.140 -1.137 - 3TET O6 99 0.861 3.165 -1.232 - 3TET C54 100 0.896 3.135 -1.369 - 3TET C55 101 0.922 3.194 -1.013 - 3TET C56 102 1.013 3.187 -0.907 - 3TET C57 103 1.295 3.010 -1.082 - 3TET C58 104 1.306 2.874 -1.126 - 3TET C59 105 1.435 2.825 -1.159 - 3TET C60 106 1.541 2.916 -1.142 - 3TET C61 107 1.535 3.048 -1.091 - 3TET C62 108 1.406 3.087 -1.050 - 3TET C63 109 1.661 3.134 -1.075 - 3TET N3 110 1.716 3.118 -0.941 - 3TET C64 111 1.631 3.282 -1.099 - 3TET C65 112 1.258 2.965 -0.765 - 3TET C66 113 1.341 2.955 -0.650 - 3TET H39 114 1.349 3.275 -0.546 - 3TET H40 115 1.226 3.308 -0.759 - 3TET H41 116 1.102 3.033 -1.256 - 3TET H42 117 0.942 3.036 -1.383 - 3TET H43 118 0.968 3.206 -1.408 - 3TET H44 119 0.801 3.146 -1.421 - 3TET H45 120 0.828 3.243 -0.990 - 3TET H46 121 0.996 3.221 -0.806 - 3TET H47 122 1.220 2.814 -1.151 - 3TET H48 123 1.451 2.723 -1.190 - 3TET H49 124 1.641 2.878 -1.161 - 3TET H50 125 1.390 3.183 -1.000 - 3TET H51 126 1.735 3.097 -1.146 - 3TET H52 127 1.649 3.093 -0.867 - 3TET H53 128 1.563 3.326 -1.025 - 3TET H54 129 1.590 3.298 -1.200 - 3TET H55 130 1.725 3.337 -1.097 - 3TET H56 131 1.247 2.878 -0.829 - 3TET H57 132 1.376 2.855 -0.625 - 4TET C67 133 1.851 3.121 -0.904 - 4TET O7 134 1.934 3.141 -0.991 - 4TET C68 135 1.891 3.107 -0.759 - 4TET C69 136 1.803 3.054 -0.666 - 4TET C70 137 1.833 3.051 -0.531 - 4TET C71 138 1.963 3.083 -0.491 - 4TET C72 139 2.003 3.077 -0.351 - 4TET C73 140 1.996 2.958 -0.274 - 4TET C74 141 2.020 2.964 -0.136 - 4TET C75 142 2.067 3.083 -0.077 - 4TET O8 143 2.092 3.088 0.052 - 4TET C76 144 2.215 3.153 0.094 - 4TET C77 145 2.084 3.203 -0.158 - 4TET C78 146 2.051 3.196 -0.291 - 4TET C79 147 1.947 2.828 -0.327 - 4TET C80 148 2.021 2.765 -0.431 - 4TET C81 149 1.983 2.634 -0.475 - 4TET C82 150 1.866 2.574 -0.417 - 4TET C83 151 1.790 2.636 -0.316 - 4TET C84 152 1.836 2.760 -0.269 - 4TET C85 153 1.662 2.574 -0.269 - 4TET N4 154 1.547 2.649 -0.320 - 4TET C86 155 1.656 2.576 -0.113 - 4TET C87 156 2.059 3.122 -0.587 - 4TET C88 157 2.020 3.137 -0.718 - 4TET H58 158 1.703 3.022 -0.691 - 4TET H59 159 1.760 3.021 -0.456 - 4TET H60 160 2.015 2.876 -0.074 - 4TET H61 161 2.304 3.135 0.035 - 4TET H62 162 2.246 3.135 0.197 - 4TET H63 163 2.198 3.261 0.090 - 4TET H64 164 2.113 3.296 -0.111 - 4TET H65 165 2.061 3.286 -0.352 - 4TET H66 166 2.112 2.813 -0.469 - 4TET H67 167 2.029 2.583 -0.561 - 4TET H68 168 1.836 2.478 -0.459 - 4TET H69 169 1.790 2.811 -0.186 - 4TET H70 170 1.659 2.468 -0.299 - 4TET H71 171 1.567 2.746 -0.340 - 4TET H72 172 1.625 2.671 -0.069 - 4TET H73 173 1.753 2.545 -0.074 - 4TET H74 174 1.576 2.510 -0.078 - 4TET H75 175 2.160 3.145 -0.557 - 4TET H76 176 2.094 3.177 -0.787 - 5CAP C89 177 0.961 2.351 0.244 - 5CAP O9 178 0.990 2.415 0.363 - 5CAP H77 179 0.930 2.420 0.166 - 5CAP H78 180 0.873 2.287 0.261 - 5CAP H79 181 1.052 2.304 0.207 - 6CAP C90 182 1.172 2.739 -0.139 - 6CAP C91 183 1.195 2.729 -0.288 - 6CAP C92 184 1.147 2.859 -0.351 - 6CAP C93 185 1.122 2.614 -0.347 - 6CAP O10 186 1.335 2.733 -0.322 - 6CAP C94 187 1.417 2.633 -0.286 - 6CAP O11 188 1.389 2.523 -0.238 - 6CAP H80 189 1.091 2.808 -0.112 - 6CAP H81 190 1.262 2.775 -0.088 - 6CAP H82 191 1.153 2.640 -0.094 - 6CAP H83 192 1.208 2.941 -0.312 - 6CAP H84 193 1.043 2.878 -0.325 - 6CAP H85 194 1.169 2.854 -0.459 - 6CAP H86 195 1.015 2.636 -0.337 - 6CAP H87 196 1.152 2.603 -0.452 - 6CAP H88 197 1.146 2.521 -0.294 - 4.32415 4.32415 4.32415 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216800.0 - 197 - 1TET C1 1 1.107 2.169 1.031 - 1TET O1 2 0.994 2.125 1.059 - 1TET C2 3 1.134 2.316 1.045 - 1TET C3 4 1.027 2.406 1.052 - 1TET C4 5 1.055 2.544 1.057 - 1TET C5 6 1.183 2.594 1.067 - 1TET C6 7 1.210 2.739 1.073 - 1TET C7 8 1.277 2.820 0.976 - 1TET C8 9 1.292 2.956 0.991 - 1TET C9 10 1.254 3.019 1.112 - 1TET O2 11 1.274 3.157 1.128 - 1TET C10 12 1.180 3.231 1.204 - 1TET C11 13 1.203 2.936 1.219 - 1TET C12 14 1.179 2.803 1.195 - 1TET C13 15 1.328 2.757 0.848 - 1TET C14 16 1.244 2.677 0.770 - 1TET C15 17 1.289 2.623 0.644 - 1TET C16 18 1.421 2.647 0.609 - 1TET C17 19 1.504 2.730 0.685 - 1TET C18 20 1.452 2.790 0.801 - 1TET C19 21 1.645 2.768 0.637 - 1TET N1 22 1.634 2.873 0.544 - 1TET C20 23 1.715 2.645 0.573 - 1TET C21 24 1.294 2.504 1.064 - 1TET C22 25 1.268 2.367 1.060 - 1TET H1 26 0.925 2.371 1.051 - 1TET H2 27 0.978 2.619 1.064 - 1TET H3 28 1.346 3.013 0.916 - 1TET H4 29 1.084 3.222 1.152 - 1TET H5 30 1.208 3.336 1.208 - 1TET H6 31 1.173 3.194 1.307 - 1TET H7 32 1.172 2.981 1.314 - 1TET H8 33 1.139 2.732 1.269 - 1TET H9 34 1.142 2.648 0.798 - 1TET H10 35 1.222 2.567 0.579 - 1TET H11 36 1.446 2.605 0.511 - 1TET H12 37 1.518 2.848 0.864 - 1TET H13 38 1.711 2.794 0.721 - 1TET H14 39 1.660 2.860 0.447 - 1TET H15 40 1.652 2.602 0.495 - 1TET H16 41 1.734 2.572 0.651 - 1TET H17 42 1.807 2.675 0.522 - 1TET H18 43 1.397 2.540 1.067 - 1TET H19 44 1.346 2.293 1.076 - 2TET C23 45 1.617 3.004 0.582 - 2TET O3 46 1.595 3.029 0.697 - 2TET C24 47 1.611 3.113 0.481 - 2TET C25 48 1.665 3.095 0.358 - 2TET C26 49 1.663 3.198 0.263 - 2TET C27 50 1.609 3.320 0.300 - 2TET C28 51 1.621 3.430 0.207 - 2TET C29 52 1.586 3.420 0.068 - 2TET C30 53 1.610 3.525 -0.017 - 2TET C31 54 1.661 3.645 0.029 - 2TET O4 55 1.685 3.744 -0.065 - 2TET C32 56 1.563 3.789 -0.122 - 2TET C33 57 1.691 3.662 0.159 - 2TET C34 58 1.666 3.551 0.249 - 2TET C35 59 1.509 3.304 0.012 - 2TET C36 60 1.383 3.269 0.071 - 2TET C37 61 1.309 3.160 0.027 - 2TET C38 62 1.361 3.089 -0.085 - 2TET C39 63 1.486 3.113 -0.146 - 2TET C40 64 1.555 3.228 -0.091 - 2TET C41 65 1.541 3.029 -0.253 - 2TET N2 66 1.443 3.017 -0.357 - 2TET C42 67 1.586 2.897 -0.195 - 2TET C43 68 1.558 3.342 0.428 - 2TET C44 69 1.564 3.240 0.519 - 2TET H20 70 1.702 2.997 0.329 - 2TET H21 71 1.711 3.181 0.168 - 2TET H22 72 1.582 3.512 -0.121 - 2TET H23 73 1.526 3.713 -0.191 - 2TET H24 74 1.570 3.887 -0.170 - 2TET H25 75 1.491 3.801 -0.041 - 2TET H26 76 1.719 3.761 0.195 - 2TET H27 77 1.693 3.557 0.354 - 2TET H28 78 1.344 3.341 0.142 - 2TET H29 79 1.212 3.125 0.063 - 2TET H30 80 1.297 3.014 -0.131 - 2TET H31 81 1.653 3.260 -0.127 - 2TET H32 82 1.632 3.075 -0.291 - 2TET H33 83 1.347 3.047 -0.338 - 2TET H34 84 1.503 2.846 -0.145 - 2TET H35 85 1.667 2.925 -0.127 - 2TET H36 86 1.632 2.825 -0.264 - 2TET H37 87 1.515 3.439 0.449 - 2TET H38 88 1.528 3.261 0.619 - 3TET C45 89 1.475 2.999 -0.496 - 3TET O5 90 1.592 2.978 -0.528 - 3TET C46 91 1.376 3.024 -0.600 - 3TET C47 92 1.268 3.113 -0.569 - 3TET C48 93 1.168 3.134 -0.661 - 3TET C49 94 1.170 3.076 -0.786 - 3TET C50 95 1.051 3.097 -0.875 - 3TET C51 96 1.054 3.114 -1.015 - 3TET C52 97 0.932 3.116 -1.089 - 3TET C53 98 0.808 3.099 -1.025 - 3TET O6 99 0.701 3.112 -1.110 - 3TET C54 100 0.570 3.098 -1.059 - 3TET C55 101 0.805 3.079 -0.889 - 3TET C56 102 0.925 3.083 -0.812 - 3TET C57 103 1.173 3.150 -1.095 - 3TET C58 104 1.185 3.086 -1.219 - 3TET C59 105 1.294 3.116 -1.299 - 3TET C60 106 1.388 3.214 -1.263 - 3TET C61 107 1.368 3.293 -1.151 - 3TET C62 108 1.268 3.251 -1.058 - 3TET C63 109 1.451 3.417 -1.120 - 3TET N3 110 1.492 3.412 -0.985 - 3TET C64 111 1.360 3.537 -1.145 - 3TET C65 112 1.288 3.008 -0.827 - 3TET C66 113 1.392 2.985 -0.736 - 3TET H39 114 1.273 3.162 -0.472 - 3TET H40 115 1.083 3.195 -0.633 - 3TET H41 116 0.938 3.131 -1.195 - 3TET H42 117 0.552 3.008 -0.998 - 3TET H43 118 0.495 3.091 -1.139 - 3TET H44 119 0.550 3.183 -0.994 - 3TET H45 120 0.712 3.074 -0.834 - 3TET H46 121 0.910 3.078 -0.705 - 3TET H47 122 1.116 3.006 -1.243 - 3TET H48 123 1.308 3.060 -1.391 - 3TET H49 124 1.467 3.248 -1.327 - 3TET H50 125 1.238 3.306 -0.969 - 3TET H51 126 1.536 3.418 -1.189 - 3TET H52 127 1.456 3.332 -0.933 - 3TET H53 128 1.321 3.531 -1.247 - 3TET H54 129 1.416 3.631 -1.142 - 3TET H55 130 1.279 3.546 -1.073 - 3TET H56 131 1.295 2.980 -0.932 - 3TET H57 132 1.481 2.931 -0.768 - 4TET C67 133 1.598 3.483 -0.931 - 4TET O7 134 1.651 3.578 -0.996 - 4TET C68 135 1.657 3.454 -0.793 - 4TET C69 136 1.641 3.330 -0.732 - 4TET C70 137 1.696 3.312 -0.600 - 4TET C71 138 1.772 3.408 -0.542 - 4TET C72 139 1.838 3.376 -0.414 - 4TET C73 140 1.910 3.261 -0.385 - 4TET C74 141 1.965 3.234 -0.258 - 4TET C75 142 1.952 3.330 -0.156 - 4TET O8 143 1.998 3.304 -0.029 - 4TET C76 144 1.990 3.401 0.080 - 4TET C77 145 1.886 3.460 -0.185 - 4TET C78 146 1.828 3.470 -0.309 - 4TET C79 147 1.941 3.161 -0.488 - 4TET C80 148 2.011 3.206 -0.601 - 4TET C81 149 2.056 3.106 -0.694 - 4TET C82 150 2.036 2.968 -0.674 - 4TET C83 151 1.963 2.927 -0.565 - 4TET C84 152 1.920 3.025 -0.473 - 4TET C85 153 1.935 2.779 -0.556 - 4TET N4 154 1.785 2.766 -0.541 - 4TET C86 155 2.022 2.713 -0.452 - 4TET C87 156 1.781 3.531 -0.603 - 4TET C88 157 1.724 3.559 -0.727 - 4TET H58 158 1.597 3.250 -0.789 - 4TET H59 159 1.693 3.209 -0.563 - 4TET H60 160 2.009 3.140 -0.227 - 4TET H61 161 2.040 3.496 0.057 - 4TET H62 162 2.036 3.372 0.174 - 4TET H63 163 1.889 3.428 0.115 - 4TET H64 164 1.866 3.537 -0.111 - 4TET H65 165 1.771 3.558 -0.337 - 4TET H66 166 2.024 3.311 -0.625 - 4TET H67 167 2.115 3.128 -0.781 - 4TET H68 168 2.070 2.888 -0.738 - 4TET H69 169 1.859 2.990 -0.390 - 4TET H70 170 1.960 2.737 -0.654 - 4TET H71 171 1.731 2.844 -0.578 - 4TET H72 172 1.998 2.607 -0.455 - 4TET H73 173 2.001 2.750 -0.351 - 4TET H74 174 2.129 2.731 -0.474 - 4TET H75 175 1.840 3.609 -0.555 - 4TET H76 176 1.732 3.655 -0.778 - 5CAP C89 177 1.215 1.946 1.013 - 5CAP O9 178 1.211 2.088 0.991 - 5CAP H77 179 1.123 1.904 0.972 - 5CAP H78 180 1.234 1.925 1.118 - 5CAP H79 181 1.301 1.907 0.959 - 6CAP C90 182 1.472 2.444 -0.486 - 6CAP C91 183 1.482 2.558 -0.591 - 6CAP C92 184 1.344 2.622 -0.599 - 6CAP C93 185 1.527 2.504 -0.736 - 6CAP O10 186 1.575 2.666 -0.562 - 6CAP C94 187 1.707 2.646 -0.541 - 6CAP O11 188 1.765 2.542 -0.519 - 6CAP H80 189 1.558 2.377 -0.493 - 6CAP H81 190 1.386 2.379 -0.502 - 6CAP H82 191 1.467 2.479 -0.382 - 6CAP H83 192 1.304 2.633 -0.497 - 6CAP H84 193 1.269 2.558 -0.648 - 6CAP H85 194 1.345 2.718 -0.650 - 6CAP H86 195 1.534 2.587 -0.807 - 6CAP H87 196 1.626 2.459 -0.721 - 6CAP H88 197 1.450 2.435 -0.772 - 4.32920 4.32920 4.32920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 217200.0 - 197 - 1TET C1 1 1.368 3.102 0.323 - 1TET O1 2 1.397 3.145 0.211 - 1TET C2 3 1.315 2.968 0.336 - 1TET C3 4 1.267 2.907 0.218 - 1TET C4 5 1.216 2.779 0.219 - 1TET C5 6 1.209 2.707 0.340 - 1TET C6 7 1.139 2.580 0.341 - 1TET C7 8 1.197 2.460 0.385 - 1TET C8 9 1.120 2.342 0.382 - 1TET C9 10 0.991 2.340 0.328 - 1TET O2 11 0.912 2.226 0.321 - 1TET C10 12 0.973 2.097 0.302 - 1TET C11 13 0.936 2.464 0.292 - 1TET C12 14 1.009 2.585 0.297 - 1TET C13 15 1.342 2.452 0.437 - 1TET C14 16 1.371 2.400 0.566 - 1TET C15 17 1.499 2.401 0.625 - 1TET C16 18 1.604 2.458 0.546 - 1TET C17 19 1.583 2.506 0.418 - 1TET C18 20 1.449 2.504 0.368 - 1TET C19 21 1.696 2.573 0.342 - 1TET N1 22 1.699 2.717 0.376 - 1TET C20 23 1.685 2.558 0.182 - 1TET C21 24 1.250 2.770 0.462 - 1TET C22 25 1.309 2.897 0.453 - 1TET H1 26 1.271 2.952 0.119 - 1TET H2 27 1.183 2.732 0.126 - 1TET H3 28 1.174 2.251 0.404 - 1TET H4 29 0.902 2.019 0.273 - 1TET H5 30 1.021 2.080 0.398 - 1TET H6 31 1.057 2.101 0.231 - 1TET H7 32 0.835 2.453 0.254 - 1TET H8 33 0.963 2.676 0.260 - 1TET H9 34 1.291 2.354 0.624 - 1TET H10 35 1.521 2.357 0.722 - 1TET H11 36 1.706 2.464 0.582 - 1TET H12 37 1.443 2.546 0.268 - 1TET H13 38 1.790 2.525 0.372 - 1TET H14 39 1.608 2.759 0.386 - 1TET H15 40 1.602 2.618 0.144 - 1TET H16 41 1.669 2.456 0.147 - 1TET H17 42 1.777 2.590 0.131 - 1TET H18 43 1.245 2.717 0.557 - 1TET H19 44 1.326 2.956 0.542 - 2TET C23 45 1.808 2.797 0.356 - 2TET O3 46 1.909 2.736 0.324 - 2TET C24 47 1.809 2.940 0.385 - 2TET C25 48 1.900 3.030 0.323 - 2TET C26 49 1.890 3.169 0.350 - 2TET C27 50 1.786 3.221 0.427 - 2TET C28 51 1.761 3.364 0.442 - 2TET C29 52 1.766 3.449 0.331 - 2TET C30 53 1.737 3.582 0.352 - 2TET C31 54 1.705 3.637 0.476 - 2TET O4 55 1.683 3.775 0.478 - 2TET C32 56 1.648 3.833 0.605 - 2TET C33 57 1.708 3.547 0.588 - 2TET C34 58 1.731 3.411 0.568 - 2TET C35 59 1.786 3.409 0.192 - 2TET C36 60 1.888 3.470 0.112 - 2TET C37 61 1.919 3.423 -0.013 - 2TET C38 62 1.842 3.312 -0.058 - 2TET C39 63 1.741 3.249 0.018 - 2TET C40 64 1.713 3.303 0.139 - 2TET C41 65 1.674 3.129 -0.045 - 2TET N2 66 1.534 3.146 -0.044 - 2TET C42 67 1.711 3.010 0.037 - 2TET C43 68 1.692 3.134 0.483 - 2TET C44 69 1.712 2.995 0.467 - 2TET H20 70 1.971 2.997 0.249 - 2TET H21 71 1.954 3.238 0.294 - 2TET H22 72 1.746 3.649 0.266 - 2TET H23 73 1.731 3.821 0.676 - 2TET H24 74 1.563 3.776 0.643 - 2TET H25 75 1.628 3.940 0.596 - 2TET H26 76 1.687 3.579 0.690 - 2TET H27 77 1.717 3.347 0.655 - 2TET H28 78 1.947 3.548 0.158 - 2TET H29 79 1.998 3.460 -0.077 - 2TET H30 80 1.871 3.276 -0.157 - 2TET H31 81 1.636 3.253 0.197 - 2TET H32 82 1.706 3.114 -0.149 - 2TET H33 83 1.488 3.178 0.041 - 2TET H34 84 1.819 3.003 0.048 - 2TET H35 85 1.678 2.919 -0.016 - 2TET H36 86 1.652 3.015 0.129 - 2TET H37 87 1.613 3.166 0.549 - 2TET H38 88 1.638 2.940 0.525 - 3TET C45 89 1.448 3.093 -0.142 - 3TET O5 90 1.499 3.041 -0.240 - 3TET C46 91 1.306 3.117 -0.141 - 3TET C47 92 1.263 3.234 -0.084 - 3TET C48 93 1.127 3.265 -0.087 - 3TET C49 94 1.037 3.179 -0.155 - 3TET C50 95 0.897 3.214 -0.161 - 3TET C51 96 0.816 3.187 -0.275 - 3TET C52 97 0.678 3.220 -0.265 - 3TET C53 98 0.616 3.265 -0.144 - 3TET O6 99 0.487 3.292 -0.122 - 3TET C54 100 0.410 3.327 -0.238 - 3TET C55 101 0.699 3.279 -0.029 - 3TET C56 102 0.837 3.260 -0.040 - 3TET C57 103 0.856 3.146 -0.412 - 3TET C58 104 0.784 3.041 -0.480 - 3TET C59 105 0.825 3.006 -0.610 - 3TET C60 106 0.942 3.058 -0.664 - 3TET C61 107 1.020 3.152 -0.599 - 3TET C62 108 0.977 3.197 -0.478 - 3TET C63 109 1.142 3.216 -0.674 - 3TET N3 110 1.267 3.145 -0.642 - 3TET C64 111 1.165 3.364 -0.647 - 3TET C65 112 1.086 3.061 -0.219 - 3TET C66 113 1.215 3.032 -0.211 - 3TET H39 114 1.334 3.302 -0.035 - 3TET H40 115 1.091 3.358 -0.045 - 3TET H41 116 0.617 3.214 -0.354 - 3TET H42 117 0.309 3.338 -0.199 - 3TET H43 118 0.409 3.236 -0.300 - 3TET H44 119 0.452 3.409 -0.296 - 3TET H45 120 0.657 3.309 0.066 - 3TET H46 121 0.899 3.285 0.045 - 3TET H47 122 0.701 2.991 -0.430 - 3TET H48 123 0.765 2.932 -0.663 - 3TET H49 124 0.966 3.033 -0.767 - 3TET H50 125 1.022 3.284 -0.431 - 3TET H51 126 1.131 3.206 -0.782 - 3TET H52 127 1.305 3.158 -0.548 - 3TET H53 128 1.065 3.410 -0.648 - 3TET H54 129 1.230 3.409 -0.722 - 3TET H55 130 1.204 3.389 -0.547 - 3TET H56 131 1.014 2.995 -0.267 - 3TET H57 132 1.255 2.949 -0.268 - 4TET C67 133 1.308 3.035 -0.715 - 4TET O7 134 1.244 3.007 -0.818 - 4TET C68 135 1.427 2.953 -0.681 - 4TET C69 136 1.459 2.836 -0.750 - 4TET C70 137 1.565 2.752 -0.716 - 4TET C71 138 1.647 2.779 -0.600 - 4TET C72 139 1.761 2.686 -0.557 - 4TET C73 140 1.882 2.739 -0.502 - 4TET C74 141 1.984 2.656 -0.455 - 4TET C75 142 1.958 2.520 -0.460 - 4TET O8 143 2.046 2.425 -0.407 - 4TET C76 144 2.128 2.465 -0.299 - 4TET C77 145 1.841 2.468 -0.512 - 4TET C78 146 1.739 2.548 -0.559 - 4TET C79 147 1.898 2.885 -0.489 - 4TET C80 148 1.916 2.940 -0.366 - 4TET C81 149 1.933 3.079 -0.353 - 4TET C82 150 1.952 3.159 -0.468 - 4TET C83 151 1.944 3.100 -0.593 - 4TET C84 152 1.918 2.964 -0.607 - 4TET C85 153 1.978 3.192 -0.711 - 4TET N4 154 1.857 3.206 -0.788 - 4TET C86 155 2.096 3.137 -0.780 - 4TET C87 156 1.617 2.899 -0.534 - 4TET C88 157 1.508 2.980 -0.569 - 4TET H58 158 1.386 2.805 -0.824 - 4TET H59 159 1.575 2.657 -0.766 - 4TET H60 160 2.082 2.696 -0.430 - 4TET H61 161 2.073 2.528 -0.229 - 4TET H62 162 2.219 2.515 -0.333 - 4TET H63 163 2.167 2.378 -0.244 - 4TET H64 164 1.831 2.359 -0.501 - 4TET H65 165 1.643 2.498 -0.574 - 4TET H66 166 1.899 2.882 -0.275 - 4TET H67 167 1.942 3.118 -0.252 - 4TET H68 168 1.960 3.266 -0.450 - 4TET H69 169 1.908 2.918 -0.705 - 4TET H70 170 2.007 3.288 -0.668 - 4TET H71 171 1.812 3.118 -0.813 - 4TET H72 172 2.078 3.045 -0.835 - 4TET H73 173 2.183 3.126 -0.715 - 4TET H74 174 2.136 3.208 -0.852 - 4TET H75 175 1.666 2.932 -0.443 - 4TET H76 176 1.489 3.067 -0.506 - 5CAP C89 177 1.401 3.309 0.426 - 5CAP O9 178 1.387 3.170 0.444 - 5CAP H77 179 1.308 3.348 0.383 - 5CAP H78 180 1.485 3.336 0.363 - 5CAP H79 181 1.420 3.354 0.524 - 6CAP C90 182 1.464 3.347 -0.957 - 6CAP C91 183 1.595 3.415 -0.910 - 6CAP C92 184 1.569 3.506 -0.787 - 6CAP C93 185 1.659 3.502 -1.024 - 6CAP O10 186 1.677 3.303 -0.879 - 6CAP C94 187 1.788 3.322 -0.819 - 6CAP O11 188 1.839 3.430 -0.800 - 6CAP H80 189 1.422 3.297 -0.869 - 6CAP H81 190 1.479 3.277 -1.039 - 6CAP H82 191 1.385 3.416 -0.992 - 6CAP H83 192 1.647 3.572 -0.750 - 6CAP H84 193 1.542 3.438 -0.706 - 6CAP H85 194 1.478 3.566 -0.805 - 6CAP H86 195 1.721 3.579 -0.978 - 6CAP H87 196 1.719 3.427 -1.075 - 6CAP H88 197 1.589 3.547 -1.095 - 4.33598 4.33598 4.33598 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 219600.0 - 197 - 1TET C1 1 1.074 2.337 0.973 - 1TET O1 2 0.998 2.244 0.947 - 1TET C2 3 1.091 2.437 0.869 - 1TET C3 4 1.020 2.438 0.749 - 1TET C4 5 1.035 2.531 0.642 - 1TET C5 6 1.121 2.638 0.667 - 1TET C6 7 1.135 2.745 0.567 - 1TET C7 8 1.259 2.792 0.518 - 1TET C8 9 1.270 2.908 0.439 - 1TET C9 10 1.161 2.978 0.399 - 1TET O2 11 1.179 3.083 0.314 - 1TET C10 12 1.064 3.163 0.266 - 1TET C11 13 1.037 2.941 0.452 - 1TET C12 14 1.022 2.822 0.526 - 1TET C13 15 1.386 2.732 0.566 - 1TET C14 16 1.404 2.588 0.556 - 1TET C15 17 1.523 2.531 0.601 - 1TET C16 18 1.632 2.608 0.644 - 1TET C17 19 1.617 2.749 0.650 - 1TET C18 20 1.498 2.806 0.606 - 1TET C19 21 1.728 2.837 0.712 - 1TET N1 22 1.767 2.940 0.610 - 1TET C20 23 1.849 2.761 0.764 - 1TET C21 24 1.182 2.652 0.795 - 1TET C22 25 1.173 2.551 0.894 - 1TET H1 26 0.952 2.354 0.739 - 1TET H2 27 0.995 2.510 0.544 - 1TET H3 28 1.372 2.929 0.408 - 1TET H4 29 1.101 3.254 0.217 - 1TET H5 30 0.987 3.194 0.339 - 1TET H6 31 1.008 3.096 0.200 - 1TET H7 32 0.947 2.996 0.427 - 1TET H8 33 0.924 2.802 0.570 - 1TET H9 34 1.323 2.537 0.504 - 1TET H10 35 1.529 2.423 0.595 - 1TET H11 36 1.717 2.552 0.680 - 1TET H12 37 1.488 2.913 0.624 - 1TET H13 38 1.680 2.888 0.795 - 1TET H14 39 1.736 2.923 0.515 - 1TET H15 40 1.908 2.826 0.828 - 1TET H16 41 1.914 2.724 0.684 - 1TET H17 42 1.808 2.682 0.827 - 1TET H18 43 1.234 2.747 0.811 - 1TET H19 44 1.227 2.576 0.985 - 2TET C23 45 1.793 3.074 0.638 - 2TET O3 46 1.774 3.116 0.754 - 2TET C24 47 1.832 3.165 0.531 - 2TET C25 48 1.865 3.108 0.404 - 2TET C26 49 1.900 3.193 0.300 - 2TET C27 50 1.886 3.330 0.311 - 2TET C28 51 1.888 3.417 0.188 - 2TET C29 52 1.801 3.390 0.075 - 2TET C30 53 1.814 3.474 -0.036 - 2TET C31 54 1.899 3.583 -0.045 - 2TET O4 55 1.901 3.662 -0.158 - 2TET C32 56 1.997 3.766 -0.167 - 2TET C33 57 1.972 3.608 0.069 - 2TET C34 58 1.961 3.534 0.182 - 2TET C35 59 1.694 3.289 0.075 - 2TET C36 60 1.595 3.285 0.176 - 2TET C37 61 1.500 3.183 0.179 - 2TET C38 62 1.503 3.093 0.077 - 2TET C39 63 1.579 3.103 -0.038 - 2TET C40 64 1.683 3.201 -0.029 - 2TET C41 65 1.576 3.008 -0.157 - 2TET N2 66 1.466 3.039 -0.244 - 2TET C42 67 1.563 2.864 -0.106 - 2TET C43 68 1.851 3.380 0.442 - 2TET C44 69 1.830 3.304 0.546 - 2TET H20 70 1.859 3.001 0.389 - 2TET H21 71 1.923 3.160 0.200 - 2TET H22 72 1.753 3.459 -0.125 - 2TET H23 73 1.983 3.819 -0.261 - 2TET H24 74 2.096 3.720 -0.166 - 2TET H25 75 1.984 3.836 -0.084 - 2TET H26 76 2.029 3.699 0.087 - 2TET H27 77 2.030 3.552 0.263 - 2TET H28 78 1.588 3.356 0.258 - 2TET H29 79 1.420 3.186 0.252 - 2TET H30 80 1.426 3.015 0.075 - 2TET H31 81 1.749 3.211 -0.113 - 2TET H32 82 1.665 3.026 -0.217 - 2TET H33 83 1.415 3.124 -0.225 - 2TET H34 84 1.603 2.792 -0.179 - 2TET H35 85 1.461 2.836 -0.081 - 2TET H36 86 1.622 2.853 -0.015 - 2TET H37 87 1.838 3.487 0.452 - 2TET H38 88 1.807 3.344 0.644 - 3TET C45 89 1.443 2.984 -0.371 - 3TET O5 90 1.521 2.903 -0.415 - 3TET C46 91 1.321 3.027 -0.445 - 3TET C47 92 1.200 3.050 -0.377 - 3TET C48 93 1.085 3.075 -0.448 - 3TET C49 94 1.089 3.091 -0.590 - 3TET C50 95 0.965 3.116 -0.668 - 3TET C51 96 0.943 3.227 -0.751 - 3TET C52 97 0.829 3.233 -0.829 - 3TET C53 98 0.726 3.138 -0.820 - 3TET O6 99 0.610 3.161 -0.895 - 3TET C54 100 0.510 3.058 -0.891 - 3TET C55 101 0.742 3.040 -0.727 - 3TET C56 102 0.864 3.026 -0.656 - 3TET C57 103 1.039 3.331 -0.781 - 3TET C58 104 1.085 3.346 -0.917 - 3TET C59 105 1.184 3.432 -0.952 - 3TET C60 106 1.243 3.508 -0.851 - 3TET C61 107 1.207 3.495 -0.716 - 3TET C62 108 1.109 3.403 -0.683 - 3TET C63 109 1.277 3.577 -0.607 - 3TET N3 110 1.381 3.490 -0.547 - 3TET C64 111 1.183 3.630 -0.502 - 3TET C65 112 1.211 3.076 -0.653 - 3TET C66 113 1.324 3.034 -0.583 - 3TET H39 114 1.202 3.045 -0.269 - 3TET H40 115 0.993 3.093 -0.394 - 3TET H41 116 0.811 3.314 -0.899 - 3TET H42 117 0.468 3.041 -0.791 - 3TET H43 118 0.552 2.965 -0.930 - 3TET H44 119 0.427 3.080 -0.959 - 3TET H45 120 0.672 2.961 -0.701 - 3TET H46 121 0.869 2.936 -0.595 - 3TET H47 122 1.041 3.283 -0.992 - 3TET H48 123 1.218 3.446 -1.054 - 3TET H49 124 1.321 3.581 -0.865 - 3TET H50 125 1.089 3.382 -0.579 - 3TET H51 126 1.326 3.665 -0.649 - 3TET H52 127 1.361 3.394 -0.524 - 3TET H53 128 1.091 3.663 -0.549 - 3TET H54 129 1.227 3.711 -0.441 - 3TET H55 130 1.155 3.545 -0.440 - 3TET H56 131 1.216 3.094 -0.760 - 3TET H57 132 1.411 3.012 -0.643 - 4TET C67 133 1.513 3.532 -0.523 - 4TET O7 134 1.542 3.647 -0.548 - 4TET C68 135 1.619 3.439 -0.467 - 4TET C69 136 1.603 3.298 -0.460 - 4TET C70 137 1.711 3.221 -0.430 - 4TET C71 138 1.837 3.269 -0.402 - 4TET C72 139 1.951 3.175 -0.363 - 4TET C73 140 1.978 3.056 -0.437 - 4TET C74 141 2.089 2.980 -0.396 - 4TET C75 142 2.174 3.018 -0.292 - 4TET O8 143 2.283 2.937 -0.252 - 4TET C76 144 2.345 2.965 -0.127 - 4TET C77 145 2.141 3.132 -0.219 - 4TET C78 146 2.035 3.214 -0.257 - 4TET C79 147 1.910 3.013 -0.556 - 4TET C80 148 1.908 3.094 -0.672 - 4TET C81 149 1.833 3.045 -0.780 - 4TET C82 150 1.767 2.919 -0.774 - 4TET C83 151 1.777 2.840 -0.663 - 4TET C84 152 1.849 2.889 -0.550 - 4TET C85 153 1.704 2.710 -0.659 - 4TET N4 154 1.566 2.735 -0.636 - 4TET C86 155 1.754 2.614 -0.547 - 4TET C87 156 1.859 3.407 -0.410 - 4TET C88 157 1.750 3.488 -0.440 - 4TET H58 158 1.508 3.251 -0.482 - 4TET H59 159 1.696 3.113 -0.432 - 4TET H60 160 2.115 2.893 -0.457 - 4TET H61 161 2.284 2.955 -0.036 - 4TET H62 162 2.397 3.060 -0.126 - 4TET H63 163 2.426 2.893 -0.107 - 4TET H64 164 2.193 3.155 -0.128 - 4TET H65 165 2.005 3.299 -0.196 - 4TET H66 166 1.945 3.195 -0.671 - 4TET H67 167 1.833 3.104 -0.870 - 4TET H68 168 1.710 2.894 -0.863 - 4TET H69 169 1.861 2.832 -0.458 - 4TET H70 170 1.715 2.660 -0.755 - 4TET H71 171 1.544 2.799 -0.559 - 4TET H72 172 1.738 2.650 -0.445 - 4TET H73 173 1.861 2.598 -0.569 - 4TET H74 174 1.706 2.516 -0.549 - 4TET H75 175 1.953 3.455 -0.389 - 4TET H76 176 1.769 3.595 -0.448 - 5CAP C89 177 1.151 2.224 1.176 - 5CAP O9 178 1.143 2.341 1.093 - 5CAP H77 179 1.227 2.156 1.137 - 5CAP H78 180 1.055 2.171 1.166 - 5CAP H79 181 1.171 2.240 1.282 - 6CAP C90 182 1.219 2.484 -0.717 - 6CAP C91 183 1.221 2.641 -0.714 - 6CAP C92 184 1.099 2.688 -0.636 - 6CAP C93 185 1.223 2.690 -0.857 - 6CAP O10 186 1.336 2.690 -0.642 - 6CAP C94 187 1.458 2.659 -0.681 - 6CAP O11 188 1.484 2.572 -0.764 - 6CAP H80 189 1.289 2.442 -0.790 - 6CAP H81 190 1.118 2.445 -0.731 - 6CAP H82 191 1.245 2.440 -0.620 - 6CAP H83 192 1.112 2.647 -0.535 - 6CAP H84 193 1.003 2.659 -0.679 - 6CAP H85 194 1.102 2.797 -0.633 - 6CAP H86 195 1.120 2.709 -0.887 - 6CAP H87 196 1.271 2.788 -0.857 - 6CAP H88 197 1.279 2.621 -0.920 - 4.32971 4.32971 4.32971 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220000.0 - 197 - 1TET C1 1 1.013 2.583 -0.043 - 1TET O1 2 0.921 2.519 0.012 - 1TET C2 3 1.028 2.721 0.011 - 1TET C3 4 0.987 2.756 0.143 - 1TET C4 5 1.004 2.887 0.189 - 1TET C5 6 1.065 2.981 0.106 - 1TET C6 7 1.075 3.112 0.154 - 1TET C7 8 1.127 3.157 0.280 - 1TET C8 9 1.120 3.295 0.311 - 1TET C9 10 1.064 3.392 0.227 - 1TET O2 11 1.066 3.523 0.269 - 1TET C10 12 1.063 3.626 0.175 - 1TET C11 13 1.008 3.347 0.108 - 1TET C12 14 1.023 3.213 0.070 - 1TET C13 15 1.183 3.071 0.381 - 1TET C14 16 1.157 3.082 0.514 - 1TET C15 17 1.226 3.002 0.608 - 1TET C16 18 1.306 2.898 0.559 - 1TET C17 19 1.333 2.888 0.424 - 1TET C18 20 1.277 2.979 0.337 - 1TET C19 21 1.418 2.775 0.373 - 1TET N1 22 1.541 2.815 0.305 - 1TET C20 23 1.331 2.680 0.287 - 1TET C21 24 1.115 2.944 -0.015 - 1TET C22 25 1.104 2.812 -0.067 - 1TET H1 26 0.946 2.681 0.210 - 1TET H2 27 0.957 2.914 0.282 - 1TET H3 28 1.147 3.332 0.409 - 1TET H4 29 1.065 3.726 0.220 - 1TET H5 30 0.966 3.618 0.123 - 1TET H6 31 1.145 3.621 0.103 - 1TET H7 32 0.956 3.416 0.041 - 1TET H8 33 0.976 3.182 -0.023 - 1TET H9 34 1.083 3.158 0.541 - 1TET H10 35 1.198 3.017 0.711 - 1TET H11 36 1.355 2.835 0.632 - 1TET H12 37 1.299 2.977 0.231 - 1TET H13 38 1.446 2.719 0.462 - 1TET H14 39 1.532 2.850 0.210 - 1TET H15 40 1.377 2.587 0.253 - 1TET H16 41 1.289 2.728 0.197 - 1TET H17 42 1.246 2.648 0.349 - 1TET H18 43 1.175 3.013 -0.074 - 1TET H19 44 1.136 2.780 -0.166 - 2TET C23 45 1.669 2.804 0.360 - 2TET O3 46 1.687 2.765 0.477 - 2TET C24 47 1.785 2.828 0.270 - 2TET C25 48 1.773 2.837 0.131 - 2TET C26 49 1.885 2.854 0.052 - 2TET C27 50 2.019 2.881 0.109 - 2TET C28 51 2.127 2.923 0.024 - 2TET C29 52 2.183 2.856 -0.089 - 2TET C30 53 2.289 2.914 -0.158 - 2TET C31 54 2.345 3.042 -0.123 - 2TET O4 55 2.443 3.116 -0.188 - 2TET C32 56 2.490 3.055 -0.304 - 2TET C33 57 2.295 3.099 -0.014 - 2TET C34 58 2.192 3.046 0.062 - 2TET C35 59 2.132 2.719 -0.132 - 2TET C36 60 2.107 2.620 -0.030 - 2TET C37 61 2.063 2.496 -0.067 - 2TET C38 62 2.030 2.467 -0.198 - 2TET C39 63 2.051 2.561 -0.300 - 2TET C40 64 2.105 2.688 -0.266 - 2TET C41 65 2.022 2.528 -0.444 - 2TET N2 66 1.870 2.497 -0.450 - 2TET C42 67 2.108 2.413 -0.489 - 2TET C43 68 2.027 2.871 0.249 - 2TET C44 69 1.912 2.851 0.327 - 2TET H20 70 1.676 2.824 0.085 - 2TET H21 71 1.864 2.851 -0.055 - 2TET H22 72 2.325 2.854 -0.240 - 2TET H23 73 2.551 3.123 -0.364 - 2TET H24 74 2.413 3.018 -0.373 - 2TET H25 75 2.554 2.973 -0.271 - 2TET H26 76 2.340 3.192 0.018 - 2TET H27 77 2.156 3.079 0.158 - 2TET H28 78 2.128 2.645 0.073 - 2TET H29 79 2.060 2.419 0.010 - 2TET H30 80 1.994 2.366 -0.219 - 2TET H31 81 2.121 2.761 -0.345 - 2TET H32 82 2.044 2.614 -0.509 - 2TET H33 83 1.835 2.446 -0.370 - 2TET H34 84 2.080 2.386 -0.591 - 2TET H35 85 2.083 2.328 -0.425 - 2TET H36 86 2.210 2.452 -0.481 - 2TET H37 87 2.123 2.885 0.297 - 2TET H38 88 1.912 2.823 0.431 - 3TET C45 89 1.781 2.548 -0.544 - 3TET O5 90 1.821 2.600 -0.645 - 3TET C46 91 1.636 2.524 -0.531 - 3TET C47 92 1.546 2.590 -0.614 - 3TET C48 93 1.406 2.576 -0.605 - 3TET C49 94 1.355 2.485 -0.508 - 3TET C50 95 1.205 2.459 -0.484 - 3TET C51 96 1.114 2.572 -0.471 - 3TET C52 97 0.976 2.541 -0.463 - 3TET C53 98 0.925 2.411 -0.477 - 3TET O6 99 0.788 2.404 -0.485 - 3TET C54 100 0.732 2.282 -0.438 - 3TET C55 101 1.015 2.303 -0.485 - 3TET C56 102 1.157 2.333 -0.494 - 3TET C57 103 1.153 2.716 -0.464 - 3TET C58 104 1.079 2.814 -0.527 - 3TET C59 105 1.103 2.954 -0.508 - 3TET C60 106 1.222 2.992 -0.440 - 3TET C61 107 1.307 2.892 -0.378 - 3TET C62 108 1.269 2.759 -0.393 - 3TET C63 109 1.426 2.925 -0.292 - 3TET N3 110 1.396 3.037 -0.201 - 3TET C64 111 1.548 2.988 -0.376 - 3TET C65 112 1.442 2.412 -0.428 - 3TET C66 113 1.579 2.440 -0.434 - 3TET H39 114 1.583 2.655 -0.693 - 3TET H40 115 1.340 2.633 -0.669 - 3TET H41 116 0.906 2.624 -0.453 - 3TET H42 117 0.740 2.262 -0.331 - 3TET H43 118 0.771 2.197 -0.492 - 3TET H44 119 0.627 2.282 -0.465 - 3TET H45 120 0.979 2.202 -0.498 - 3TET H46 121 1.218 2.244 -0.505 - 3TET H47 122 1.007 2.775 -0.599 - 3TET H48 123 1.049 3.024 -0.571 - 3TET H49 124 1.246 3.098 -0.431 - 3TET H50 125 1.316 2.678 -0.339 - 3TET H51 126 1.458 2.836 -0.238 - 3TET H52 127 1.385 3.128 -0.245 - 3TET H53 128 1.628 3.012 -0.305 - 3TET H54 129 1.520 3.075 -0.435 - 3TET H55 130 1.586 2.903 -0.435 - 3TET H56 131 1.400 2.344 -0.355 - 3TET H57 132 1.644 2.380 -0.370 - 4TET C67 133 1.442 3.051 -0.070 - 4TET O7 134 1.494 2.948 -0.022 - 4TET C68 135 1.428 3.179 -0.003 - 4TET C69 136 1.346 3.274 -0.061 - 4TET C70 137 1.336 3.397 0.005 - 4TET C71 138 1.418 3.438 0.111 - 4TET C72 139 1.416 3.577 0.167 - 4TET C73 140 1.420 3.699 0.085 - 4TET C74 141 1.401 3.814 0.164 - 4TET C75 142 1.379 3.819 0.303 - 4TET O8 143 1.357 3.938 0.369 - 4TET C76 144 1.442 4.050 0.336 - 4TET C77 145 1.372 3.705 0.371 - 4TET C78 146 1.396 3.583 0.302 - 4TET C79 147 1.458 3.706 -0.059 - 4TET C80 148 1.400 3.808 -0.128 - 4TET C81 149 1.428 3.822 -0.260 - 4TET C82 150 1.508 3.734 -0.330 - 4TET C83 151 1.574 3.634 -0.256 - 4TET C84 152 1.541 3.613 -0.124 - 4TET C85 153 1.651 3.525 -0.328 - 4TET N4 154 1.569 3.403 -0.325 - 4TET C86 155 1.787 3.508 -0.266 - 4TET C87 156 1.500 3.336 0.166 - 4TET C88 157 1.512 3.213 0.107 - 4TET H58 158 1.283 3.247 -0.146 - 4TET H59 159 1.263 3.470 -0.029 - 4TET H60 160 1.407 3.906 0.106 - 4TET H61 161 1.539 4.042 0.385 - 4TET H62 162 1.401 4.149 0.359 - 4TET H63 163 1.476 4.065 0.233 - 4TET H64 164 1.346 3.699 0.475 - 4TET H65 165 1.385 3.485 0.347 - 4TET H66 166 1.323 3.873 -0.090 - 4TET H67 167 1.388 3.912 -0.307 - 4TET H68 168 1.517 3.742 -0.438 - 4TET H69 169 1.568 3.520 -0.074 - 4TET H70 170 1.670 3.555 -0.431 - 4TET H71 171 1.585 3.328 -0.258 - 4TET H72 172 1.782 3.492 -0.158 - 4TET H73 173 1.840 3.602 -0.286 - 4TET H74 174 1.840 3.425 -0.314 - 4TET H75 175 1.568 3.361 0.247 - 4TET H76 176 1.575 3.132 0.142 - 5CAP C89 177 1.110 2.396 -0.131 - 5CAP O9 178 1.097 2.541 -0.135 - 5CAP H77 179 1.149 2.360 -0.035 - 5CAP H78 180 1.181 2.366 -0.208 - 5CAP H79 181 1.016 2.343 -0.148 - 6CAP C90 182 1.304 3.357 -0.665 - 6CAP C91 183 1.324 3.473 -0.571 - 6CAP C92 184 1.195 3.483 -0.475 - 6CAP C93 185 1.335 3.598 -0.652 - 6CAP O10 186 1.451 3.457 -0.509 - 6CAP C94 187 1.462 3.379 -0.403 - 6CAP O11 188 1.394 3.277 -0.379 - 6CAP H80 189 1.221 3.380 -0.732 - 6CAP H81 190 1.283 3.264 -0.613 - 6CAP H82 191 1.396 3.348 -0.724 - 6CAP H83 192 1.109 3.520 -0.531 - 6CAP H84 193 1.219 3.559 -0.400 - 6CAP H85 194 1.175 3.388 -0.424 - 6CAP H86 195 1.429 3.609 -0.706 - 6CAP H87 196 1.258 3.611 -0.727 - 6CAP H88 197 1.324 3.685 -0.587 - 4.33964 4.33964 4.33964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 223800.0 - 197 - 1TET C1 1 0.975 3.278 0.169 - 1TET O1 2 0.985 3.333 0.059 - 1TET C2 3 1.079 3.303 0.267 - 1TET C3 4 1.200 3.364 0.233 - 1TET C4 5 1.305 3.374 0.322 - 1TET C5 6 1.287 3.337 0.457 - 1TET C6 7 1.394 3.351 0.561 - 1TET C7 8 1.429 3.241 0.642 - 1TET C8 9 1.524 3.260 0.745 - 1TET C9 10 1.591 3.376 0.761 - 1TET O2 11 1.678 3.387 0.865 - 1TET C10 12 1.712 3.516 0.904 - 1TET C11 13 1.557 3.485 0.677 - 1TET C12 14 1.461 3.471 0.576 - 1TET C13 15 1.385 3.102 0.610 - 1TET C14 16 1.326 3.026 0.708 - 1TET C15 17 1.269 2.901 0.679 - 1TET C16 18 1.274 2.853 0.548 - 1TET C17 19 1.325 2.931 0.444 - 1TET C18 20 1.392 3.049 0.483 - 1TET C19 21 1.333 2.875 0.300 - 1TET N1 22 1.470 2.856 0.263 - 1TET C20 23 1.272 2.974 0.195 - 1TET C21 24 1.166 3.279 0.493 - 1TET C22 25 1.068 3.252 0.397 - 1TET H1 26 1.213 3.404 0.133 - 1TET H2 27 1.399 3.409 0.280 - 1TET H3 28 1.538 3.180 0.818 - 1TET H4 29 1.788 3.509 0.983 - 1TET H5 30 1.626 3.566 0.951 - 1TET H6 31 1.752 3.575 0.822 - 1TET H7 32 1.602 3.583 0.686 - 1TET H8 33 1.445 3.558 0.511 - 1TET H9 34 1.314 3.057 0.811 - 1TET H10 35 1.241 2.843 0.767 - 1TET H11 36 1.232 2.756 0.526 - 1TET H12 37 1.442 3.106 0.404 - 1TET H13 38 1.282 2.778 0.293 - 1TET H14 39 1.518 2.933 0.216 - 1TET H15 40 1.209 3.051 0.239 - 1TET H16 41 1.216 2.922 0.116 - 1TET H17 42 1.352 3.032 0.148 - 1TET H18 43 1.161 3.250 0.597 - 1TET H19 44 0.978 3.197 0.423 - 2TET C23 45 1.536 2.738 0.281 - 2TET O3 46 1.480 2.643 0.333 - 2TET C24 47 1.678 2.725 0.240 - 2TET C25 48 1.735 2.600 0.208 - 2TET C26 49 1.868 2.581 0.173 - 2TET C27 50 1.948 2.697 0.155 - 2TET C28 51 2.097 2.690 0.143 - 2TET C29 52 2.167 2.623 0.040 - 2TET C30 53 2.307 2.624 0.032 - 2TET C31 54 2.383 2.688 0.127 - 2TET O4 55 2.518 2.693 0.110 - 2TET C32 56 2.599 2.682 0.229 - 2TET C33 57 2.316 2.754 0.232 - 2TET C34 58 2.176 2.755 0.234 - 2TET C35 59 2.101 2.540 -0.065 - 2TET C36 60 2.144 2.403 -0.084 - 2TET C37 61 2.088 2.330 -0.184 - 2TET C38 62 1.980 2.380 -0.260 - 2TET C39 63 1.933 2.512 -0.240 - 2TET C40 64 1.993 2.585 -0.140 - 2TET C41 65 1.813 2.559 -0.321 - 2TET N2 66 1.834 2.696 -0.357 - 2TET C42 67 1.685 2.538 -0.244 - 2TET C43 68 1.888 2.823 0.188 - 2TET C44 69 1.756 2.838 0.223 - 2TET H20 70 1.679 2.508 0.221 - 2TET H21 71 1.909 2.483 0.157 - 2TET H22 72 2.360 2.576 -0.050 - 2TET H23 73 2.705 2.680 0.206 - 2TET H24 74 2.585 2.585 0.281 - 2TET H25 75 2.575 2.758 0.303 - 2TET H26 76 2.368 2.801 0.314 - 2TET H27 77 2.128 2.809 0.315 - 2TET H28 78 2.225 2.362 -0.026 - 2TET H29 79 2.123 2.233 -0.218 - 2TET H30 80 1.936 2.317 -0.337 - 2TET H31 81 1.960 2.685 -0.116 - 2TET H32 82 1.806 2.501 -0.414 - 2TET H33 83 1.896 2.752 -0.298 - 2TET H34 84 1.670 2.430 -0.232 - 2TET H35 85 1.599 2.582 -0.296 - 2TET H36 86 1.694 2.588 -0.147 - 2TET H37 87 1.954 2.910 0.183 - 2TET H38 88 1.713 2.937 0.222 - 3TET C45 89 1.764 2.761 -0.463 - 3TET O5 90 1.678 2.704 -0.526 - 3TET C46 91 1.792 2.898 -0.497 - 3TET C47 92 1.912 2.960 -0.457 - 3TET C48 93 1.942 3.089 -0.502 - 3TET C49 94 1.850 3.161 -0.583 - 3TET C50 95 1.882 3.299 -0.628 - 3TET C51 96 1.932 3.401 -0.538 - 3TET C52 97 1.968 3.525 -0.591 - 3TET C53 98 1.955 3.551 -0.725 - 3TET O6 99 1.999 3.674 -0.766 - 3TET C54 100 1.998 3.706 -0.906 - 3TET C55 101 1.906 3.448 -0.815 - 3TET C56 102 1.871 3.325 -0.765 - 3TET C57 103 1.955 3.373 -0.398 - 3TET C58 104 2.087 3.385 -0.348 - 3TET C59 105 2.119 3.358 -0.215 - 3TET C60 106 2.015 3.320 -0.127 - 3TET C61 107 1.886 3.294 -0.180 - 3TET C62 108 1.849 3.338 -0.308 - 3TET C63 109 1.784 3.242 -0.083 - 3TET N3 110 1.691 3.154 -0.152 - 3TET C64 111 1.703 3.353 -0.022 - 3TET C65 112 1.732 3.099 -0.623 - 3TET C66 113 1.704 2.968 -0.576 - 3TET H39 114 1.980 2.908 -0.391 - 3TET H40 115 2.036 3.136 -0.474 - 3TET H41 116 2.006 3.602 -0.523 - 3TET H42 117 2.071 3.652 -0.965 - 3TET H43 118 2.018 3.814 -0.912 - 3TET H44 119 1.899 3.693 -0.950 - 3TET H45 120 1.905 3.461 -0.923 - 3TET H46 121 1.842 3.250 -0.838 - 3TET H47 122 2.165 3.406 -0.420 - 3TET H48 123 2.222 3.351 -0.180 - 3TET H49 124 2.046 3.293 -0.027 - 3TET H50 125 1.745 3.326 -0.336 - 3TET H51 126 1.845 3.195 -0.007 - 3TET H52 127 1.676 3.181 -0.249 - 3TET H53 128 1.760 3.387 0.066 - 3TET H54 129 1.605 3.314 0.011 - 3TET H55 130 1.680 3.436 -0.087 - 3TET H56 131 1.661 3.154 -0.684 - 3TET H57 132 1.610 2.915 -0.589 - 4TET C67 133 1.607 3.059 -0.099 - 4TET O7 134 1.610 3.041 0.024 - 4TET C68 135 1.508 2.981 -0.184 - 4TET C69 136 1.464 2.854 -0.136 - 4TET C70 137 1.371 2.778 -0.198 - 4TET C71 138 1.322 2.818 -0.324 - 4TET C72 139 1.221 2.734 -0.390 - 4TET C73 140 1.086 2.779 -0.407 - 4TET C74 141 1.006 2.705 -0.499 - 4TET C75 142 1.052 2.590 -0.566 - 4TET O8 143 0.960 2.526 -0.650 - 4TET C76 144 1.014 2.426 -0.738 - 4TET C77 145 1.177 2.542 -0.534 - 4TET C78 146 1.259 2.611 -0.449 - 4TET C79 147 1.031 2.910 -0.359 - 4TET C80 148 1.052 2.947 -0.218 - 4TET C81 149 1.010 3.070 -0.175 - 4TET C82 150 0.949 3.163 -0.261 - 4TET C83 151 0.916 3.130 -0.388 - 4TET C84 152 0.960 3.004 -0.441 - 4TET C85 153 0.838 3.226 -0.482 - 4TET N4 154 0.708 3.167 -0.520 - 4TET C86 155 0.916 3.261 -0.607 - 4TET C87 156 1.357 2.944 -0.370 - 4TET C88 157 1.455 3.026 -0.307 - 4TET H58 158 1.503 2.816 -0.042 - 4TET H59 159 1.335 2.683 -0.159 - 4TET H60 160 0.901 2.728 -0.514 - 4TET H61 161 0.998 2.330 -0.687 - 4TET H62 162 1.116 2.436 -0.774 - 4TET H63 163 0.953 2.421 -0.828 - 4TET H64 164 1.203 2.443 -0.569 - 4TET H65 165 1.361 2.577 -0.430 - 4TET H66 166 1.112 2.878 -0.158 - 4TET H67 167 1.025 3.105 -0.074 - 4TET H68 168 0.920 3.257 -0.216 - 4TET H69 169 0.940 2.982 -0.545 - 4TET H70 170 0.814 3.319 -0.430 - 4TET H71 171 0.699 3.065 -0.516 - 4TET H72 172 0.914 3.175 -0.674 - 4TET H73 173 1.019 3.292 -0.588 - 4TET H74 174 0.870 3.348 -0.653 - 4TET H75 175 1.298 2.983 -0.453 - 4TET H76 176 1.471 3.127 -0.344 - 5CAP C89 177 0.753 3.203 0.135 - 5CAP O9 178 0.884 3.188 0.199 - 5CAP H77 179 0.699 3.109 0.147 - 5CAP H78 180 0.769 3.228 0.030 - 5CAP H79 181 0.696 3.282 0.187 - 6CAP C90 182 0.253 3.091 -0.595 - 6CAP C91 183 0.355 3.202 -0.588 - 6CAP C92 184 0.304 3.287 -0.474 - 6CAP C93 185 0.352 3.258 -0.730 - 6CAP O10 186 0.484 3.148 -0.556 - 6CAP C94 187 0.594 3.229 -0.551 - 6CAP O11 188 0.597 3.350 -0.559 - 6CAP H80 189 0.253 3.037 -0.499 - 6CAP H81 190 0.285 3.028 -0.678 - 6CAP H82 191 0.151 3.126 -0.617 - 6CAP H83 192 0.304 3.232 -0.379 - 6CAP H84 193 0.200 3.320 -0.490 - 6CAP H85 194 0.363 3.377 -0.456 - 6CAP H86 195 0.418 3.345 -0.733 - 6CAP H87 196 0.386 3.181 -0.801 - 6CAP H88 197 0.253 3.291 -0.764 - 4.31946 4.31946 4.31946 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224200.0 - 197 - 1TET C1 1 1.266 3.577 0.172 - 1TET O1 2 1.323 3.665 0.104 - 1TET C2 3 1.347 3.524 0.282 - 1TET C3 4 1.489 3.537 0.291 - 1TET C4 5 1.563 3.478 0.393 - 1TET C5 6 1.490 3.401 0.495 - 1TET C6 7 1.568 3.335 0.607 - 1TET C7 8 1.518 3.220 0.666 - 1TET C8 9 1.574 3.173 0.786 - 1TET C9 10 1.685 3.243 0.839 - 1TET O2 11 1.739 3.193 0.955 - 1TET C10 12 1.866 3.244 0.998 - 1TET C11 13 1.733 3.357 0.778 - 1TET C12 14 1.679 3.403 0.662 - 1TET C13 15 1.415 3.132 0.607 - 1TET C14 16 1.316 3.071 0.682 - 1TET C15 17 1.218 3.000 0.620 - 1TET C16 18 1.217 2.970 0.486 - 1TET C17 19 1.323 3.014 0.405 - 1TET C18 20 1.425 3.090 0.469 - 1TET C19 21 1.319 2.993 0.254 - 1TET N1 22 1.449 2.937 0.203 - 1TET C20 23 1.309 3.130 0.176 - 1TET C21 24 1.352 3.402 0.488 - 1TET C22 25 1.282 3.464 0.388 - 1TET H1 26 1.551 3.581 0.214 - 1TET H2 27 1.670 3.488 0.395 - 1TET H3 28 1.539 3.082 0.836 - 1TET H4 29 1.941 3.231 0.919 - 1TET H5 30 1.904 3.190 1.085 - 1TET H6 31 1.860 3.351 1.020 - 1TET H7 32 1.822 3.411 0.812 - 1TET H8 33 1.724 3.493 0.621 - 1TET H9 34 1.297 3.088 0.787 - 1TET H10 35 1.145 2.953 0.684 - 1TET H11 36 1.133 2.909 0.452 - 1TET H12 37 1.507 3.125 0.407 - 1TET H13 38 1.244 2.922 0.220 - 1TET H14 39 1.499 2.997 0.137 - 1TET H15 40 1.325 3.112 0.069 - 1TET H16 41 1.389 3.200 0.200 - 1TET H17 42 1.213 3.182 0.184 - 1TET H18 43 1.298 3.364 0.575 - 1TET H19 44 1.174 3.451 0.392 - 2TET C23 45 1.499 2.817 0.245 - 2TET O3 46 1.421 2.748 0.311 - 2TET C24 47 1.637 2.766 0.217 - 2TET C25 48 1.678 2.632 0.243 - 2TET C26 49 1.805 2.582 0.210 - 2TET C27 50 1.894 2.664 0.149 - 2TET C28 51 2.024 2.610 0.107 - 2TET C29 52 2.041 2.495 0.020 - 2TET C30 53 2.173 2.463 -0.025 - 2TET C31 54 2.290 2.525 0.025 - 2TET O4 55 2.410 2.478 -0.019 - 2TET C32 56 2.520 2.516 0.071 - 2TET C33 57 2.274 2.637 0.109 - 2TET C34 58 2.145 2.676 0.149 - 2TET C35 59 1.923 2.411 -0.038 - 2TET C36 60 1.931 2.271 -0.050 - 2TET C37 61 1.816 2.192 -0.089 - 2TET C38 62 1.704 2.260 -0.136 - 2TET C39 63 1.699 2.401 -0.137 - 2TET C40 64 1.805 2.469 -0.082 - 2TET C41 65 1.577 2.472 -0.190 - 2TET N2 66 1.633 2.560 -0.293 - 2TET C42 67 1.497 2.552 -0.080 - 2TET C43 68 1.867 2.797 0.127 - 2TET C44 69 1.738 2.842 0.155 - 2TET H20 70 1.614 2.561 0.294 - 2TET H21 71 1.842 2.484 0.238 - 2TET H22 72 2.192 2.383 -0.096 - 2TET H23 73 2.529 2.625 0.075 - 2TET H24 74 2.616 2.471 0.042 - 2TET H25 75 2.492 2.482 0.171 - 2TET H26 76 2.345 2.706 0.152 - 2TET H27 77 2.145 2.773 0.198 - 2TET H28 78 2.019 2.216 -0.021 - 2TET H29 79 1.810 2.084 -0.086 - 2TET H30 80 1.621 2.205 -0.177 - 2TET H31 81 1.794 2.576 -0.072 - 2TET H32 82 1.513 2.393 -0.229 - 2TET H33 83 1.725 2.603 -0.282 - 2TET H34 84 1.472 2.488 0.005 - 2TET H35 85 1.409 2.596 -0.128 - 2TET H36 86 1.551 2.637 -0.038 - 2TET H37 87 1.941 2.856 0.076 - 2TET H38 88 1.717 2.946 0.136 - 3TET C45 89 1.555 2.610 -0.398 - 3TET O5 90 1.437 2.570 -0.406 - 3TET C46 91 1.602 2.697 -0.506 - 3TET C47 92 1.738 2.720 -0.536 - 3TET C48 93 1.784 2.798 -0.640 - 3TET C49 94 1.690 2.881 -0.711 - 3TET C50 95 1.738 2.961 -0.826 - 3TET C51 96 1.857 3.045 -0.829 - 3TET C52 97 1.880 3.122 -0.941 - 3TET C53 98 1.803 3.110 -1.060 - 3TET O6 99 1.840 3.169 -1.178 - 3TET C54 100 1.981 3.179 -1.200 - 3TET C55 101 1.690 3.028 -1.060 - 3TET C56 102 1.659 2.960 -0.946 - 3TET C57 103 1.949 3.053 -0.712 - 3TET C58 104 2.083 3.012 -0.711 - 3TET C59 105 2.161 3.018 -0.593 - 3TET C60 106 2.102 3.056 -0.480 - 3TET C61 107 1.965 3.100 -0.474 - 3TET C62 108 1.890 3.099 -0.589 - 3TET C63 109 1.914 3.136 -0.341 - 3TET N3 110 1.769 3.114 -0.328 - 3TET C64 111 1.941 3.279 -0.305 - 3TET C65 112 1.555 2.863 -0.680 - 3TET C66 113 1.512 2.776 -0.581 - 3TET H39 114 1.818 2.668 -0.485 - 3TET H40 115 1.888 2.795 -0.671 - 3TET H41 116 1.969 3.185 -0.939 - 3TET H42 117 2.015 3.270 -1.150 - 3TET H43 118 1.990 3.198 -1.308 - 3TET H44 119 2.044 3.096 -1.169 - 3TET H45 120 1.634 3.015 -1.152 - 3TET H46 121 1.566 2.904 -0.939 - 3TET H47 122 2.136 2.986 -0.802 - 3TET H48 123 2.265 2.988 -0.607 - 3TET H49 124 2.161 3.063 -0.388 - 3TET H50 125 1.787 3.132 -0.588 - 3TET H51 126 1.968 3.069 -0.273 - 3TET H52 127 1.719 3.099 -0.416 - 3TET H53 128 1.909 3.343 -0.390 - 3TET H54 129 2.050 3.289 -0.298 - 3TET H55 130 1.887 3.317 -0.219 - 3TET H56 131 1.480 2.918 -0.736 - 3TET H57 132 1.408 2.747 -0.562 - 4TET C67 133 1.705 3.042 -0.227 - 4TET O7 134 1.764 3.036 -0.117 - 4TET C68 135 1.560 3.008 -0.239 - 4TET C69 136 1.506 2.907 -0.157 - 4TET C70 137 1.374 2.871 -0.163 - 4TET C71 138 1.284 2.937 -0.240 - 4TET C72 139 1.135 2.899 -0.248 - 4TET C73 140 1.024 2.991 -0.251 - 4TET C74 141 0.896 2.934 -0.263 - 4TET C75 142 0.875 2.795 -0.267 - 4TET O8 143 0.745 2.755 -0.287 - 4TET C76 144 0.708 2.634 -0.223 - 4TET C77 145 0.979 2.705 -0.259 - 4TET C78 146 1.106 2.758 -0.254 - 4TET C79 147 1.039 3.131 -0.239 - 4TET C80 148 1.110 3.187 -0.131 - 4TET C81 149 1.135 3.322 -0.125 - 4TET C82 150 1.087 3.412 -0.225 - 4TET C83 151 1.014 3.356 -0.328 - 4TET C84 152 0.993 3.220 -0.343 - 4TET C85 153 0.941 3.449 -0.426 - 4TET N4 154 0.807 3.405 -0.449 - 4TET C86 155 1.012 3.444 -0.564 - 4TET C87 156 1.335 3.040 -0.320 - 4TET C88 157 1.470 3.078 -0.321 - 4TET H58 158 1.576 2.856 -0.092 - 4TET H59 159 1.336 2.790 -0.101 - 4TET H60 160 0.806 2.994 -0.266 - 4TET H61 161 0.603 2.613 -0.249 - 4TET H62 162 0.727 2.640 -0.116 - 4TET H63 163 0.767 2.548 -0.258 - 4TET H64 164 0.968 2.598 -0.258 - 4TET H65 165 1.195 2.695 -0.258 - 4TET H66 166 1.150 3.128 -0.049 - 4TET H67 167 1.182 3.363 -0.036 - 4TET H68 168 1.097 3.520 -0.220 - 4TET H69 169 0.929 3.169 -0.414 - 4TET H70 170 0.951 3.553 -0.393 - 4TET H71 171 0.787 3.387 -0.547 - 4TET H72 172 1.020 3.340 -0.602 - 4TET H73 173 1.115 3.480 -0.550 - 4TET H74 174 0.963 3.503 -0.642 - 4TET H75 175 1.272 3.097 -0.386 - 4TET H76 176 1.497 3.158 -0.390 - 5CAP C89 177 1.048 3.608 0.069 - 5CAP O9 178 1.140 3.530 0.149 - 5CAP H77 179 1.035 3.707 0.115 - 5CAP H78 180 0.952 3.556 0.063 - 5CAP H79 181 1.092 3.627 -0.028 - 6CAP C90 182 0.358 3.505 -0.479 - 6CAP C91 183 0.462 3.497 -0.371 - 6CAP C92 184 0.433 3.368 -0.292 - 6CAP C93 185 0.469 3.622 -0.287 - 6CAP O10 186 0.587 3.480 -0.438 - 6CAP C94 187 0.704 3.453 -0.371 - 6CAP O11 188 0.728 3.477 -0.251 - 6CAP H80 189 0.346 3.411 -0.532 - 6CAP H81 190 0.390 3.579 -0.553 - 6CAP H82 191 0.260 3.530 -0.437 - 6CAP H83 192 0.432 3.278 -0.354 - 6CAP H84 193 0.336 3.373 -0.242 - 6CAP H85 194 0.510 3.355 -0.214 - 6CAP H86 195 0.370 3.668 -0.282 - 6CAP H87 196 0.499 3.596 -0.185 - 6CAP H88 197 0.541 3.694 -0.326 - 4.33236 4.33236 4.33236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224400.0 - 197 - 1TET C1 1 1.096 3.545 0.156 - 1TET O1 2 1.126 3.648 0.095 - 1TET C2 3 1.185 3.517 0.274 - 1TET C3 4 1.314 3.577 0.286 - 1TET C4 5 1.395 3.549 0.398 - 1TET C5 6 1.353 3.469 0.503 - 1TET C6 7 1.440 3.442 0.615 - 1TET C7 8 1.460 3.310 0.663 - 1TET C8 9 1.545 3.283 0.767 - 1TET C9 10 1.620 3.387 0.826 - 1TET O2 11 1.721 3.374 0.920 - 1TET C10 12 1.735 3.245 0.981 - 1TET C11 13 1.597 3.518 0.781 - 1TET C12 14 1.505 3.547 0.679 - 1TET C13 15 1.398 3.196 0.593 - 1TET C14 16 1.323 3.107 0.667 - 1TET C15 17 1.265 2.994 0.605 - 1TET C16 18 1.283 2.970 0.466 - 1TET C17 19 1.370 3.050 0.393 - 1TET C18 20 1.422 3.170 0.451 - 1TET C19 21 1.403 3.020 0.249 - 1TET N1 22 1.536 2.966 0.232 - 1TET C20 23 1.405 3.141 0.158 - 1TET C21 24 1.226 3.410 0.493 - 1TET C22 25 1.145 3.438 0.385 - 1TET H1 26 1.352 3.646 0.212 - 1TET H2 27 1.497 3.586 0.395 - 1TET H3 28 1.562 3.181 0.802 - 1TET H4 29 1.781 3.175 0.911 - 1TET H5 30 1.635 3.207 1.008 - 1TET H6 31 1.790 3.253 1.076 - 1TET H7 32 1.648 3.598 0.833 - 1TET H8 33 1.489 3.651 0.653 - 1TET H9 34 1.296 3.129 0.770 - 1TET H10 35 1.194 2.933 0.661 - 1TET H11 36 1.238 2.880 0.425 - 1TET H12 37 1.488 3.242 0.404 - 1TET H13 38 1.331 2.947 0.211 - 1TET H14 39 1.614 3.030 0.215 - 1TET H15 40 1.404 3.095 0.058 - 1TET H16 41 1.493 3.207 0.160 - 1TET H17 42 1.320 3.206 0.180 - 1TET H18 43 1.184 3.350 0.574 - 1TET H19 44 1.049 3.388 0.377 - 2TET C23 45 1.570 2.834 0.245 - 2TET O3 46 1.488 2.761 0.296 - 2TET C24 47 1.698 2.781 0.197 - 2TET C25 48 1.736 2.649 0.219 - 2TET C26 49 1.860 2.604 0.171 - 2TET C27 50 1.947 2.685 0.104 - 2TET C28 51 2.079 2.642 0.052 - 2TET C29 52 2.096 2.516 -0.013 - 2TET C30 53 2.223 2.477 -0.048 - 2TET C31 54 2.335 2.558 -0.042 - 2TET O4 55 2.461 2.513 -0.080 - 2TET C32 56 2.463 2.452 -0.209 - 2TET C33 57 2.319 2.681 0.016 - 2TET C34 58 2.194 2.722 0.063 - 2TET C35 59 1.976 2.436 -0.053 - 2TET C36 60 1.965 2.293 -0.032 - 2TET C37 61 1.847 2.227 -0.070 - 2TET C38 62 1.746 2.294 -0.141 - 2TET C39 63 1.751 2.428 -0.161 - 2TET C40 64 1.871 2.500 -0.123 - 2TET C41 65 1.626 2.498 -0.207 - 2TET N2 66 1.654 2.613 -0.301 - 2TET C42 67 1.544 2.548 -0.094 - 2TET C43 68 1.908 2.815 0.083 - 2TET C44 69 1.788 2.866 0.129 - 2TET H20 70 1.670 2.575 0.262 - 2TET H21 71 1.890 2.500 0.184 - 2TET H22 72 2.237 2.382 -0.100 - 2TET H23 73 2.417 2.353 -0.201 - 2TET H24 74 2.561 2.438 -0.254 - 2TET H25 75 2.412 2.504 -0.290 - 2TET H26 76 2.409 2.741 0.031 - 2TET H27 77 2.181 2.822 0.103 - 2TET H28 78 2.036 2.246 0.036 - 2TET H29 79 1.834 2.122 -0.047 - 2TET H30 80 1.659 2.241 -0.177 - 2TET H31 81 1.881 2.606 -0.143 - 2TET H32 82 1.573 2.425 -0.269 - 2TET H33 83 1.731 2.676 -0.280 - 2TET H34 84 1.534 2.467 -0.020 - 2TET H35 85 1.440 2.572 -0.121 - 2TET H36 86 1.584 2.634 -0.040 - 2TET H37 87 1.971 2.886 0.031 - 2TET H38 88 1.759 2.970 0.110 - 3TET C45 89 1.583 2.640 -0.416 - 3TET O5 90 1.471 2.592 -0.434 - 3TET C46 91 1.641 2.722 -0.523 - 3TET C47 92 1.784 2.730 -0.548 - 3TET C48 93 1.835 2.799 -0.654 - 3TET C49 94 1.750 2.860 -0.746 - 3TET C50 95 1.819 2.947 -0.852 - 3TET C51 96 1.931 3.026 -0.830 - 3TET C52 97 1.987 3.097 -0.934 - 3TET C53 98 1.940 3.088 -1.067 - 3TET O6 99 1.992 3.163 -1.168 - 3TET C54 100 2.082 3.272 -1.136 - 3TET C55 101 1.839 2.999 -1.090 - 3TET C56 102 1.778 2.928 -0.981 - 3TET C57 103 1.982 3.063 -0.704 - 3TET C58 104 2.122 3.053 -0.678 - 3TET C59 105 2.176 3.091 -0.549 - 3TET C60 106 2.087 3.139 -0.456 - 3TET C61 107 1.949 3.151 -0.483 - 3TET C62 108 1.895 3.110 -0.602 - 3TET C63 109 1.856 3.213 -0.377 - 3TET N3 110 1.728 3.138 -0.362 - 3TET C64 111 1.832 3.361 -0.399 - 3TET C65 112 1.608 2.844 -0.741 - 3TET C66 113 1.562 2.778 -0.626 - 3TET H39 114 1.854 2.680 -0.481 - 3TET H40 115 1.943 2.799 -0.661 - 3TET H41 116 2.062 3.169 -0.904 - 3TET H42 117 2.105 3.321 -1.231 - 3TET H43 118 2.171 3.223 -1.097 - 3TET H44 119 2.041 3.342 -1.063 - 3TET H45 120 1.805 2.977 -1.191 - 3TET H46 121 1.699 2.858 -1.006 - 3TET H47 122 2.189 3.007 -0.751 - 3TET H48 123 2.284 3.089 -0.539 - 3TET H49 124 2.123 3.158 -0.356 - 3TET H50 125 1.788 3.117 -0.619 - 3TET H51 126 1.918 3.200 -0.287 - 3TET H52 127 1.686 3.104 -0.449 - 3TET H53 128 1.752 3.376 -0.472 - 3TET H54 129 1.921 3.414 -0.433 - 3TET H55 130 1.799 3.415 -0.310 - 3TET H56 131 1.539 2.882 -0.816 - 3TET H57 132 1.455 2.772 -0.606 - 4TET C67 133 1.695 3.056 -0.256 - 4TET O7 134 1.782 3.048 -0.167 - 4TET C68 135 1.563 2.995 -0.250 - 4TET C69 136 1.522 2.922 -0.138 - 4TET C70 137 1.392 2.881 -0.111 - 4TET C71 138 1.297 2.908 -0.211 - 4TET C72 139 1.159 2.864 -0.195 - 4TET C73 140 1.046 2.950 -0.201 - 4TET C74 141 0.917 2.896 -0.174 - 4TET C75 142 0.902 2.754 -0.185 - 4TET O8 143 0.774 2.705 -0.179 - 4TET C76 144 0.753 2.578 -0.240 - 4TET C77 145 1.014 2.673 -0.180 - 4TET C78 146 1.141 2.729 -0.184 - 4TET C79 147 1.057 3.095 -0.213 - 4TET C80 148 1.140 3.175 -0.127 - 4TET C81 149 1.150 3.316 -0.158 - 4TET C82 150 1.075 3.377 -0.257 - 4TET C83 151 0.988 3.307 -0.328 - 4TET C84 152 0.983 3.166 -0.312 - 4TET C85 153 0.900 3.380 -0.428 - 4TET N4 154 0.762 3.332 -0.404 - 4TET C86 155 0.935 3.353 -0.565 - 4TET C87 156 1.332 2.975 -0.331 - 4TET C88 157 1.462 3.019 -0.347 - 4TET H58 158 1.598 2.900 -0.062 - 4TET H59 159 1.365 2.831 -0.019 - 4TET H60 160 0.834 2.964 -0.161 - 4TET H61 161 0.647 2.556 -0.248 - 4TET H62 162 0.790 2.500 -0.175 - 4TET H63 163 0.798 2.564 -0.340 - 4TET H64 164 0.999 2.566 -0.184 - 4TET H65 165 1.234 2.673 -0.189 - 4TET H66 166 1.202 3.124 -0.055 - 4TET H67 167 1.214 3.376 -0.093 - 4TET H68 168 1.077 3.483 -0.279 - 4TET H69 169 0.914 3.115 -0.379 - 4TET H70 170 0.898 3.487 -0.407 - 4TET H71 171 0.732 3.237 -0.429 - 4TET H72 172 0.922 3.247 -0.592 - 4TET H73 173 1.043 3.369 -0.576 - 4TET H74 174 0.880 3.413 -0.637 - 4TET H75 175 1.254 3.002 -0.403 - 4TET H76 176 1.480 3.077 -0.437 - 5CAP C89 177 0.889 3.530 0.057 - 5CAP O9 178 0.986 3.465 0.139 - 5CAP H77 179 0.796 3.472 0.070 - 5CAP H78 180 0.922 3.525 -0.047 - 5CAP H79 181 0.868 3.631 0.094 - 6CAP C90 182 0.398 3.257 -0.163 - 6CAP C91 183 0.470 3.374 -0.202 - 6CAP C92 184 0.521 3.432 -0.077 - 6CAP C93 185 0.374 3.479 -0.267 - 6CAP O10 186 0.572 3.322 -0.285 - 6CAP C94 187 0.670 3.403 -0.328 - 6CAP O11 188 0.697 3.517 -0.292 - 6CAP H80 189 0.457 3.187 -0.104 - 6CAP H81 190 0.361 3.195 -0.246 - 6CAP H82 191 0.306 3.283 -0.108 - 6CAP H83 192 0.597 3.368 -0.030 - 6CAP H84 193 0.438 3.446 -0.008 - 6CAP H85 194 0.565 3.530 -0.092 - 6CAP H86 195 0.421 3.578 -0.280 - 6CAP H87 196 0.338 3.437 -0.361 - 6CAP H88 197 0.289 3.502 -0.204 - 4.31887 4.31887 4.31887 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224600.0 - 197 - 1TET C1 1 0.849 2.642 0.013 - 1TET O1 2 0.787 2.573 0.098 - 1TET C2 3 0.916 2.764 0.065 - 1TET C3 4 0.897 2.803 0.199 - 1TET C4 5 0.942 2.932 0.242 - 1TET C5 6 1.012 3.013 0.155 - 1TET C6 7 1.063 3.141 0.208 - 1TET C7 8 1.146 3.150 0.329 - 1TET C8 9 1.182 3.274 0.381 - 1TET C9 10 1.149 3.391 0.318 - 1TET O2 11 1.206 3.507 0.367 - 1TET C10 12 1.191 3.644 0.310 - 1TET C11 13 1.071 3.385 0.207 - 1TET C12 14 1.027 3.260 0.151 - 1TET C13 15 1.198 3.036 0.396 - 1TET C14 16 1.188 3.015 0.538 - 1TET C15 17 1.254 2.913 0.606 - 1TET C16 18 1.321 2.817 0.528 - 1TET C17 19 1.318 2.820 0.383 - 1TET C18 20 1.265 2.934 0.324 - 1TET C19 21 1.381 2.706 0.305 - 1TET N1 22 1.503 2.740 0.235 - 1TET C20 23 1.274 2.650 0.219 - 1TET C21 24 1.032 2.972 0.024 - 1TET C22 25 0.982 2.846 -0.023 - 1TET H1 26 0.841 2.746 0.272 - 1TET H2 27 0.936 2.963 0.345 - 1TET H3 28 1.254 3.283 0.462 - 1TET H4 29 1.265 3.718 0.342 - 1TET H5 30 1.091 3.682 0.331 - 1TET H6 31 1.198 3.633 0.201 - 1TET H7 32 1.030 3.472 0.155 - 1TET H8 33 0.968 3.274 0.060 - 1TET H9 34 1.132 3.089 0.595 - 1TET H10 35 1.248 2.919 0.715 - 1TET H11 36 1.379 2.743 0.582 - 1TET H12 37 1.273 2.931 0.216 - 1TET H13 38 1.411 2.626 0.372 - 1TET H14 39 1.504 2.822 0.175 - 1TET H15 40 1.310 2.552 0.193 - 1TET H16 41 1.258 2.703 0.124 - 1TET H17 42 1.179 2.653 0.274 - 1TET H18 43 1.090 3.037 -0.042 - 1TET H19 44 1.004 2.807 -0.121 - 2TET C23 45 1.628 2.701 0.273 - 2TET O3 46 1.639 2.626 0.371 - 2TET C24 47 1.744 2.747 0.201 - 2TET C25 48 1.739 2.793 0.063 - 2TET C26 49 1.842 2.858 -0.006 - 2TET C27 50 1.963 2.876 0.064 - 2TET C28 51 2.079 2.938 -0.008 - 2TET C29 52 2.123 2.912 -0.142 - 2TET C30 53 2.216 2.995 -0.206 - 2TET C31 54 2.267 3.107 -0.135 - 2TET O4 55 2.356 3.196 -0.187 - 2TET C32 56 2.470 3.136 -0.254 - 2TET C33 57 2.214 3.133 -0.007 - 2TET C34 58 2.131 3.049 0.056 - 2TET C35 59 2.071 2.792 -0.215 - 2TET C36 60 2.091 2.664 -0.153 - 2TET C37 61 2.065 2.546 -0.223 - 2TET C38 62 2.017 2.549 -0.352 - 2TET C39 63 2.004 2.676 -0.421 - 2TET C40 64 2.041 2.790 -0.355 - 2TET C41 65 1.965 2.682 -0.563 - 2TET N2 66 1.840 2.612 -0.582 - 2TET C42 67 2.077 2.620 -0.646 - 2TET C43 68 1.974 2.821 0.197 - 2TET C44 69 1.865 2.762 0.268 - 2TET H20 70 1.646 2.775 0.009 - 2TET H21 71 1.820 2.889 -0.108 - 2TET H22 72 2.250 2.974 -0.307 - 2TET H23 73 2.434 3.060 -0.323 - 2TET H24 74 2.530 3.094 -0.172 - 2TET H25 75 2.532 3.218 -0.294 - 2TET H26 76 2.259 3.217 0.046 - 2TET H27 77 2.081 3.071 0.150 - 2TET H28 78 2.121 2.665 -0.050 - 2TET H29 79 2.076 2.450 -0.173 - 2TET H30 80 1.997 2.452 -0.399 - 2TET H31 81 2.034 2.888 -0.402 - 2TET H32 82 1.954 2.789 -0.584 - 2TET H33 83 1.803 2.563 -0.501 - 2TET H34 84 2.173 2.658 -0.612 - 2TET H35 85 2.056 2.649 -0.751 - 2TET H36 86 2.080 2.510 -0.642 - 2TET H37 87 2.068 2.841 0.249 - 2TET H38 88 1.879 2.724 0.368 - 3TET C45 89 1.731 2.671 -0.640 - 3TET O5 90 1.749 2.760 -0.721 - 3TET C46 91 1.595 2.633 -0.600 - 3TET C47 92 1.490 2.722 -0.619 - 3TET C48 93 1.357 2.679 -0.595 - 3TET C49 94 1.320 2.550 -0.556 - 3TET C50 95 1.182 2.504 -0.524 - 3TET C51 96 1.082 2.589 -0.469 - 3TET C52 97 0.954 2.538 -0.459 - 3TET C53 98 0.919 2.409 -0.491 - 3TET O6 99 0.788 2.375 -0.461 - 3TET C54 100 0.738 2.244 -0.490 - 3TET C55 101 1.016 2.320 -0.550 - 3TET C56 102 1.146 2.369 -0.568 - 3TET C57 103 1.107 2.723 -0.417 - 3TET C58 104 1.022 2.828 -0.455 - 3TET C59 105 1.052 2.963 -0.420 - 3TET C60 106 1.163 2.983 -0.346 - 3TET C61 107 1.250 2.879 -0.301 - 3TET C62 108 1.220 2.746 -0.340 - 3TET C63 109 1.376 2.902 -0.217 - 3TET N3 110 1.366 3.025 -0.140 - 3TET C64 111 1.501 2.907 -0.302 - 3TET C65 112 1.427 2.469 -0.531 - 3TET C66 113 1.561 2.505 -0.551 - 3TET H39 114 1.509 2.824 -0.651 - 3TET H40 115 1.280 2.752 -0.618 - 3TET H41 116 0.874 2.592 -0.409 - 3TET H42 117 0.791 2.163 -0.441 - 3TET H43 118 0.739 2.221 -0.598 - 3TET H44 119 0.633 2.236 -0.461 - 3TET H45 120 0.997 2.219 -0.585 - 3TET H46 121 1.215 2.301 -0.615 - 3TET H47 122 0.933 2.820 -0.516 - 3TET H48 123 0.997 3.047 -0.461 - 3TET H49 124 1.195 3.085 -0.327 - 3TET H50 125 1.280 2.664 -0.301 - 3TET H51 126 1.380 2.816 -0.148 - 3TET H52 127 1.372 3.107 -0.202 - 3TET H53 128 1.586 2.931 -0.237 - 3TET H54 129 1.499 2.979 -0.385 - 3TET H55 130 1.514 2.808 -0.346 - 3TET H56 131 1.409 2.367 -0.500 - 3TET H57 132 1.634 2.424 -0.545 - 4TET C67 133 1.431 3.038 -0.020 - 4TET O7 134 1.477 2.943 0.037 - 4TET C68 135 1.460 3.172 0.032 - 4TET C69 136 1.372 3.282 0.004 - 4TET C70 137 1.396 3.405 0.076 - 4TET C71 138 1.514 3.424 0.151 - 4TET C72 139 1.539 3.554 0.224 - 4TET C73 140 1.539 3.680 0.161 - 4TET C74 141 1.558 3.797 0.239 - 4TET C75 142 1.583 3.789 0.372 - 4TET O8 143 1.606 3.908 0.437 - 4TET C76 144 1.729 3.906 0.507 - 4TET C77 145 1.575 3.668 0.440 - 4TET C78 146 1.542 3.550 0.369 - 4TET C79 147 1.518 3.703 0.013 - 4TET C80 148 1.424 3.802 -0.016 - 4TET C81 149 1.404 3.825 -0.150 - 4TET C82 150 1.463 3.748 -0.254 - 4TET C83 151 1.552 3.645 -0.218 - 4TET C84 152 1.582 3.623 -0.085 - 4TET C85 153 1.613 3.561 -0.329 - 4TET N4 154 1.548 3.430 -0.299 - 4TET C86 155 1.765 3.549 -0.315 - 4TET C87 156 1.608 3.324 0.160 - 4TET C88 157 1.575 3.193 0.113 - 4TET H58 158 1.286 3.280 -0.063 - 4TET H59 159 1.327 3.488 0.061 - 4TET H60 160 1.565 3.894 0.189 - 4TET H61 161 1.805 3.859 0.443 - 4TET H62 162 1.718 3.859 0.604 - 4TET H63 163 1.766 4.007 0.530 - 4TET H64 164 1.594 3.668 0.547 - 4TET H65 165 1.548 3.457 0.423 - 4TET H66 166 1.371 3.859 0.060 - 4TET H67 167 1.334 3.904 -0.180 - 4TET H68 168 1.444 3.764 -0.359 - 4TET H69 169 1.652 3.544 -0.061 - 4TET H70 170 1.585 3.605 -0.424 - 4TET H71 171 1.512 3.421 -0.204 - 4TET H72 172 1.807 3.499 -0.402 - 4TET H73 173 1.792 3.493 -0.226 - 4TET H74 174 1.806 3.650 -0.304 - 4TET H75 175 1.697 3.341 0.220 - 4TET H76 176 1.648 3.118 0.139 - 5CAP C89 177 0.756 2.518 -0.163 - 5CAP O9 178 0.855 2.617 -0.124 - 5CAP H77 179 0.783 2.415 -0.136 - 5CAP H78 180 0.739 2.519 -0.272 - 5CAP H79 181 0.662 2.539 -0.113 - 6CAP C90 182 1.428 3.139 -0.603 - 6CAP C91 183 1.452 3.287 -0.621 - 6CAP C92 184 1.324 3.375 -0.634 - 6CAP C93 185 1.534 3.322 -0.745 - 6CAP O10 186 1.532 3.341 -0.517 - 6CAP C94 187 1.496 3.342 -0.384 - 6CAP O11 188 1.399 3.279 -0.333 - 6CAP H80 189 1.518 3.091 -0.564 - 6CAP H81 190 1.404 3.088 -0.698 - 6CAP H82 191 1.343 3.124 -0.535 - 6CAP H83 192 1.276 3.359 -0.730 - 6CAP H84 193 1.337 3.484 -0.623 - 6CAP H85 194 1.249 3.352 -0.557 - 6CAP H86 195 1.515 3.251 -0.827 - 6CAP H87 196 1.511 3.423 -0.779 - 6CAP H88 197 1.641 3.312 -0.725 - 4.32511 4.32511 4.32511 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 225000.0 - 197 - 1TET C1 1 1.277 3.596 0.465 - 1TET O1 2 1.343 3.690 0.426 - 1TET C2 3 1.334 3.502 0.555 - 1TET C3 4 1.473 3.491 0.557 - 1TET C4 5 1.536 3.393 0.642 - 1TET C5 6 1.464 3.318 0.727 - 1TET C6 7 1.541 3.227 0.814 - 1TET C7 8 1.526 3.090 0.804 - 1TET C8 9 1.604 3.003 0.880 - 1TET C9 10 1.698 3.057 0.967 - 1TET O2 11 1.780 2.967 1.040 - 1TET C10 12 1.907 3.009 1.079 - 1TET C11 13 1.720 3.196 0.978 - 1TET C12 14 1.641 3.281 0.896 - 1TET C13 15 1.419 3.028 0.718 - 1TET C14 16 1.312 2.966 0.781 - 1TET C15 17 1.211 2.908 0.701 - 1TET C16 18 1.229 2.903 0.563 - 1TET C17 19 1.336 2.961 0.497 - 1TET C18 20 1.426 3.031 0.577 - 1TET C19 21 1.348 2.967 0.350 - 1TET N1 22 1.472 2.909 0.305 - 1TET C20 23 1.333 3.108 0.306 - 1TET C21 24 1.327 3.332 0.735 - 1TET C22 25 1.256 3.415 0.644 - 1TET H1 26 1.534 3.557 0.496 - 1TET H2 27 1.643 3.377 0.641 - 1TET H3 28 1.593 2.896 0.867 - 1TET H4 29 1.963 2.918 1.105 - 1TET H5 30 1.908 3.067 1.171 - 1TET H6 31 1.956 3.071 1.002 - 1TET H7 32 1.788 3.238 1.051 - 1TET H8 33 1.651 3.389 0.897 - 1TET H9 34 1.307 2.966 0.890 - 1TET H10 35 1.124 2.860 0.746 - 1TET H11 36 1.154 2.844 0.513 - 1TET H12 37 1.510 3.087 0.537 - 1TET H13 38 1.263 2.910 0.311 - 1TET H14 39 1.542 2.975 0.271 - 1TET H15 40 1.322 3.113 0.197 - 1TET H16 41 1.419 3.173 0.327 - 1TET H17 42 1.241 3.155 0.343 - 1TET H18 43 1.267 3.259 0.789 - 1TET H19 44 1.148 3.413 0.649 - 2TET C23 45 1.502 2.773 0.285 - 2TET O3 46 1.418 2.691 0.326 - 2TET C24 47 1.635 2.730 0.241 - 2TET C25 48 1.660 2.595 0.223 - 2TET C26 49 1.782 2.548 0.175 - 2TET C27 50 1.878 2.645 0.135 - 2TET C28 51 2.014 2.599 0.086 - 2TET C29 52 2.028 2.511 -0.026 - 2TET C30 53 2.158 2.480 -0.065 - 2TET C31 54 2.270 2.506 0.019 - 2TET O4 55 2.391 2.450 -0.018 - 2TET C32 56 2.513 2.510 0.023 - 2TET C33 57 2.254 2.586 0.133 - 2TET C34 58 2.128 2.634 0.162 - 2TET C35 59 1.919 2.455 -0.107 - 2TET C36 60 1.913 2.317 -0.131 - 2TET C37 61 1.813 2.265 -0.214 - 2TET C38 62 1.718 2.351 -0.262 - 2TET C39 63 1.713 2.489 -0.236 - 2TET C40 64 1.820 2.532 -0.158 - 2TET C41 65 1.604 2.575 -0.291 - 2TET N2 66 1.655 2.696 -0.357 - 2TET C42 67 1.499 2.612 -0.184 - 2TET C43 68 1.859 2.783 0.164 - 2TET C44 69 1.738 2.828 0.211 - 2TET H20 70 1.584 2.520 0.241 - 2TET H21 71 1.802 2.442 0.173 - 2TET H22 72 2.183 2.410 -0.144 - 2TET H23 73 2.596 2.488 -0.044 - 2TET H24 74 2.553 2.473 0.118 - 2TET H25 75 2.511 2.619 0.031 - 2TET H26 76 2.340 2.612 0.195 - 2TET H27 77 2.114 2.693 0.252 - 2TET H28 78 1.993 2.257 -0.089 - 2TET H29 79 1.797 2.161 -0.237 - 2TET H30 80 1.644 2.310 -0.330 - 2TET H31 81 1.830 2.640 -0.145 - 2TET H32 82 1.554 2.512 -0.366 - 2TET H33 83 1.738 2.743 -0.323 - 2TET H34 84 1.399 2.631 -0.223 - 2TET H35 85 1.528 2.693 -0.116 - 2TET H36 86 1.491 2.531 -0.112 - 2TET H37 87 1.941 2.852 0.156 - 2TET H38 88 1.732 2.934 0.232 - 3TET C45 89 1.583 2.752 -0.460 - 3TET O5 90 1.474 2.704 -0.499 - 3TET C46 91 1.646 2.876 -0.526 - 3TET C47 92 1.779 2.913 -0.519 - 3TET C48 93 1.833 3.033 -0.576 - 3TET C49 94 1.748 3.115 -0.659 - 3TET C50 95 1.796 3.241 -0.717 - 3TET C51 96 1.878 3.334 -0.649 - 3TET C52 97 1.916 3.454 -0.717 - 3TET C53 98 1.877 3.481 -0.843 - 3TET O6 99 1.912 3.600 -0.903 - 3TET C54 100 1.883 3.631 -1.043 - 3TET C55 101 1.791 3.389 -0.907 - 3TET C56 102 1.760 3.266 -0.845 - 3TET C57 103 1.919 3.326 -0.505 - 3TET C58 104 2.057 3.327 -0.485 - 3TET C59 105 2.108 3.326 -0.358 - 3TET C60 106 2.027 3.317 -0.247 - 3TET C61 107 1.885 3.300 -0.265 - 3TET C62 108 1.835 3.303 -0.396 - 3TET C63 109 1.791 3.283 -0.141 - 3TET N3 110 1.679 3.188 -0.170 - 3TET C64 111 1.740 3.423 -0.097 - 3TET C65 112 1.612 3.072 -0.676 - 3TET C66 113 1.566 2.954 -0.611 - 3TET H39 114 1.840 2.844 -0.462 - 3TET H40 115 1.937 3.053 -0.553 - 3TET H41 116 1.980 3.523 -0.665 - 3TET H42 117 1.782 3.671 -1.059 - 3TET H43 118 1.896 3.542 -1.105 - 3TET H44 119 1.961 3.698 -1.078 - 3TET H45 120 1.757 3.400 -1.010 - 3TET H46 121 1.698 3.196 -0.901 - 3TET H47 122 2.128 3.345 -0.566 - 3TET H48 123 2.214 3.334 -0.341 - 3TET H49 124 2.072 3.315 -0.149 - 3TET H50 125 1.727 3.312 -0.408 - 3TET H51 126 1.852 3.236 -0.064 - 3TET H52 127 1.683 3.151 -0.266 - 3TET H53 128 1.825 3.488 -0.073 - 3TET H54 129 1.670 3.421 -0.013 - 3TET H55 130 1.676 3.462 -0.177 - 3TET H56 131 1.543 3.128 -0.738 - 3TET H57 132 1.460 2.936 -0.627 - 4TET C67 133 1.596 3.132 -0.077 - 4TET O7 134 1.612 3.152 0.047 - 4TET C68 135 1.475 3.048 -0.125 - 4TET C69 136 1.391 2.978 -0.037 - 4TET C70 137 1.292 2.897 -0.079 - 4TET C71 138 1.258 2.884 -0.210 - 4TET C72 139 1.138 2.815 -0.259 - 4TET C73 140 1.035 2.873 -0.343 - 4TET C74 141 0.917 2.796 -0.368 - 4TET C75 142 0.906 2.668 -0.316 - 4TET O8 143 0.778 2.613 -0.324 - 4TET C76 144 0.754 2.468 -0.299 - 4TET C77 145 1.005 2.611 -0.235 - 4TET C78 146 1.121 2.686 -0.213 - 4TET C79 147 1.025 3.011 -0.388 - 4TET C80 148 1.047 3.117 -0.295 - 4TET C81 149 1.045 3.252 -0.333 - 4TET C82 150 1.021 3.292 -0.463 - 4TET C83 151 0.998 3.186 -0.565 - 4TET C84 152 1.002 3.049 -0.524 - 4TET C85 153 0.981 3.224 -0.708 - 4TET N4 154 0.844 3.182 -0.745 - 4TET C86 155 1.080 3.156 -0.798 - 4TET C87 156 1.333 2.961 -0.300 - 4TET C88 157 1.439 3.044 -0.260 - 4TET H58 158 1.408 2.974 0.070 - 4TET H59 159 1.228 2.844 -0.009 - 4TET H60 160 0.832 2.837 -0.421 - 4TET H61 161 0.770 2.453 -0.193 - 4TET H62 162 0.814 2.405 -0.366 - 4TET H63 163 0.650 2.446 -0.326 - 4TET H64 164 0.994 2.512 -0.189 - 4TET H65 165 1.187 2.633 -0.143 - 4TET H66 166 1.065 3.085 -0.192 - 4TET H67 167 1.054 3.338 -0.265 - 4TET H68 168 1.018 3.398 -0.486 - 4TET H69 169 0.996 2.966 -0.594 - 4TET H70 170 0.988 3.333 -0.719 - 4TET H71 171 0.829 3.088 -0.779 - 4TET H72 172 1.045 3.057 -0.828 - 4TET H73 173 1.177 3.136 -0.752 - 4TET H74 174 1.090 3.215 -0.890 - 4TET H75 175 1.307 2.968 -0.405 - 4TET H76 176 1.490 3.100 -0.337 - 5CAP C89 177 1.084 3.683 0.389 - 5CAP O9 178 1.149 3.569 0.422 - 5CAP H77 179 1.145 3.729 0.312 - 5CAP H78 180 1.073 3.750 0.475 - 5CAP H79 181 0.980 3.665 0.359 - 6CAP C90 182 0.485 3.154 -1.029 - 6CAP C91 183 0.550 3.257 -0.935 - 6CAP C92 184 0.466 3.283 -0.806 - 6CAP C93 185 0.577 3.387 -1.014 - 6CAP O10 186 0.668 3.193 -0.888 - 6CAP C94 187 0.754 3.266 -0.810 - 6CAP O11 188 0.754 3.386 -0.788 - 6CAP H80 189 0.458 3.064 -0.973 - 6CAP H81 190 0.544 3.128 -1.118 - 6CAP H82 191 0.396 3.199 -1.071 - 6CAP H83 192 0.448 3.199 -0.739 - 6CAP H84 193 0.372 3.331 -0.835 - 6CAP H85 194 0.520 3.359 -0.748 - 6CAP H86 195 0.578 3.469 -0.942 - 6CAP H87 196 0.678 3.386 -1.055 - 6CAP H88 197 0.507 3.402 -1.097 - 4.30651 4.30651 4.30651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 225400.0 - 197 - 1TET C1 1 1.340 3.594 0.516 - 1TET O1 2 1.418 3.682 0.483 - 1TET C2 3 1.390 3.485 0.597 - 1TET C3 4 1.530 3.461 0.601 - 1TET C4 5 1.571 3.362 0.684 - 1TET C5 6 1.490 3.282 0.764 - 1TET C6 7 1.551 3.174 0.845 - 1TET C7 8 1.511 3.037 0.838 - 1TET C8 9 1.563 2.941 0.927 - 1TET C9 10 1.663 2.977 1.026 - 1TET O2 11 1.731 2.888 1.101 - 1TET C10 12 1.700 2.741 1.089 - 1TET C11 13 1.699 3.113 1.026 - 1TET C12 14 1.646 3.211 0.940 - 1TET C13 15 1.416 2.998 0.733 - 1TET C14 16 1.299 2.935 0.769 - 1TET C15 17 1.204 2.896 0.675 - 1TET C16 18 1.228 2.924 0.536 - 1TET C17 19 1.344 2.993 0.500 - 1TET C18 20 1.443 3.026 0.598 - 1TET C19 21 1.375 3.019 0.350 - 1TET N1 22 1.509 2.967 0.316 - 1TET C20 23 1.361 3.172 0.330 - 1TET C21 24 1.356 3.306 0.755 - 1TET C22 25 1.301 3.405 0.670 - 1TET H1 26 1.594 3.524 0.538 - 1TET H2 27 1.678 3.345 0.692 - 1TET H3 28 1.542 2.834 0.925 - 1TET H4 29 1.595 2.726 1.112 - 1TET H5 30 1.765 2.688 1.158 - 1TET H6 31 1.727 2.709 0.988 - 1TET H7 32 1.778 3.141 1.095 - 1TET H8 33 1.691 3.309 0.952 - 1TET H9 34 1.289 2.911 0.874 - 1TET H10 35 1.118 2.837 0.703 - 1TET H11 36 1.163 2.887 0.458 - 1TET H12 37 1.530 3.083 0.562 - 1TET H13 38 1.293 2.984 0.290 - 1TET H14 39 1.571 3.032 0.267 - 1TET H15 40 1.390 3.196 0.228 - 1TET H16 41 1.417 3.227 0.407 - 1TET H17 42 1.256 3.206 0.340 - 1TET H18 43 1.289 3.247 0.816 - 1TET H19 44 1.194 3.413 0.661 - 2TET C23 45 1.521 2.829 0.287 - 2TET O3 46 1.420 2.761 0.297 - 2TET C24 47 1.646 2.775 0.227 - 2TET C25 48 1.665 2.640 0.209 - 2TET C26 49 1.784 2.589 0.145 - 2TET C27 50 1.886 2.678 0.102 - 2TET C28 51 2.007 2.623 0.037 - 2TET C29 52 2.010 2.516 -0.056 - 2TET C30 53 2.132 2.476 -0.103 - 2TET C31 54 2.258 2.531 -0.067 - 2TET O4 55 2.377 2.480 -0.106 - 2TET C32 56 2.393 2.358 -0.178 - 2TET C33 57 2.254 2.638 0.024 - 2TET C34 58 2.129 2.679 0.071 - 2TET C35 59 1.886 2.460 -0.117 - 2TET C36 60 1.884 2.324 -0.155 - 2TET C37 61 1.779 2.275 -0.238 - 2TET C38 62 1.673 2.360 -0.267 - 2TET C39 63 1.673 2.492 -0.233 - 2TET C40 64 1.783 2.545 -0.159 - 2TET C41 65 1.562 2.580 -0.276 - 2TET N2 66 1.613 2.698 -0.342 - 2TET C42 67 1.479 2.623 -0.152 - 2TET C43 68 1.865 2.819 0.128 - 2TET C44 69 1.748 2.863 0.189 - 2TET H20 70 1.593 2.568 0.245 - 2TET H21 71 1.801 2.483 0.128 - 2TET H22 72 2.135 2.387 -0.166 - 2TET H23 73 2.499 2.333 -0.189 - 2TET H24 74 2.353 2.361 -0.279 - 2TET H25 75 2.341 2.270 -0.137 - 2TET H26 76 2.344 2.684 0.063 - 2TET H27 77 2.131 2.760 0.143 - 2TET H28 78 1.953 2.249 -0.119 - 2TET H29 79 1.768 2.169 -0.256 - 2TET H30 80 1.585 2.325 -0.318 - 2TET H31 81 1.781 2.647 -0.122 - 2TET H32 82 1.498 2.524 -0.345 - 2TET H33 83 1.710 2.725 -0.317 - 2TET H34 84 1.416 2.711 -0.174 - 2TET H35 85 1.545 2.641 -0.068 - 2TET H36 86 1.418 2.541 -0.116 - 2TET H37 87 1.949 2.886 0.111 - 2TET H38 88 1.738 2.969 0.210 - 3TET C45 89 1.539 2.777 -0.431 - 3TET O5 90 1.430 2.748 -0.465 - 3TET C46 91 1.605 2.896 -0.499 - 3TET C47 92 1.740 2.923 -0.483 - 3TET C48 93 1.801 3.036 -0.537 - 3TET C49 94 1.724 3.130 -0.611 - 3TET C50 95 1.794 3.246 -0.665 - 3TET C51 96 1.886 3.324 -0.590 - 3TET C52 97 1.962 3.424 -0.653 - 3TET C53 98 1.951 3.445 -0.788 - 3TET O6 99 2.030 3.551 -0.824 - 3TET C54 100 2.023 3.585 -0.966 - 3TET C55 101 1.862 3.369 -0.862 - 3TET C56 102 1.778 3.274 -0.801 - 3TET C57 103 1.909 3.304 -0.443 - 3TET C58 104 2.043 3.286 -0.402 - 3TET C59 105 2.070 3.275 -0.264 - 3TET C60 106 1.968 3.261 -0.172 - 3TET C61 107 1.836 3.284 -0.206 - 3TET C62 108 1.809 3.308 -0.344 - 3TET C63 109 1.730 3.281 -0.097 - 3TET N3 110 1.635 3.179 -0.147 - 3TET C64 111 1.680 3.423 -0.089 - 3TET C65 112 1.588 3.097 -0.631 - 3TET C66 113 1.528 2.983 -0.577 - 3TET H39 114 1.807 2.868 -0.419 - 3TET H40 115 1.907 3.059 -0.528 - 3TET H41 116 2.034 3.483 -0.598 - 3TET H42 117 2.104 3.650 -0.999 - 3TET H43 118 1.929 3.633 -0.994 - 3TET H44 119 2.044 3.497 -1.028 - 3TET H45 120 1.835 3.398 -0.963 - 3TET H46 121 1.710 3.223 -0.867 - 3TET H47 122 2.124 3.295 -0.473 - 3TET H48 123 2.173 3.265 -0.231 - 3TET H49 124 1.988 3.246 -0.066 - 3TET H50 125 1.710 3.332 -0.381 - 3TET H51 126 1.769 3.257 0.001 - 3TET H52 127 1.600 3.181 -0.242 - 3TET H53 128 1.765 3.484 -0.058 - 3TET H54 129 1.601 3.434 -0.013 - 3TET H55 130 1.640 3.461 -0.183 - 3TET H56 131 1.528 3.170 -0.683 - 3TET H57 132 1.421 2.970 -0.591 - 4TET C67 133 1.554 3.106 -0.065 - 4TET O7 134 1.579 3.117 0.061 - 4TET C68 135 1.436 3.045 -0.118 - 4TET C69 136 1.347 2.995 -0.025 - 4TET C70 137 1.228 2.927 -0.062 - 4TET C71 138 1.194 2.922 -0.196 - 4TET C72 139 1.067 2.862 -0.241 - 4TET C73 140 0.983 2.916 -0.342 - 4TET C74 141 0.868 2.846 -0.383 - 4TET C75 142 0.837 2.722 -0.326 - 4TET O8 143 0.732 2.655 -0.379 - 4TET C76 144 0.660 2.559 -0.308 - 4TET C77 145 0.924 2.659 -0.238 - 4TET C78 146 1.029 2.735 -0.188 - 4TET C79 147 1.011 3.044 -0.395 - 4TET C80 148 1.021 3.156 -0.319 - 4TET C81 149 1.044 3.286 -0.372 - 4TET C82 150 1.063 3.302 -0.507 - 4TET C83 151 1.059 3.188 -0.588 - 4TET C84 152 1.029 3.062 -0.534 - 4TET C85 153 1.081 3.211 -0.731 - 4TET N4 154 0.959 3.182 -0.804 - 4TET C86 155 1.199 3.132 -0.793 - 4TET C87 156 1.283 2.973 -0.287 - 4TET C88 157 1.400 3.032 -0.252 - 4TET H58 158 1.364 3.000 0.082 - 4TET H59 159 1.157 2.893 0.012 - 4TET H60 160 0.803 2.881 -0.461 - 4TET H61 161 0.618 2.609 -0.221 - 4TET H62 162 0.719 2.472 -0.279 - 4TET H63 163 0.579 2.515 -0.368 - 4TET H64 164 0.903 2.561 -0.197 - 4TET H65 165 1.099 2.691 -0.119 - 4TET H66 166 0.999 3.146 -0.213 - 4TET H67 167 1.046 3.372 -0.306 - 4TET H68 168 1.092 3.403 -0.536 - 4TET H69 169 1.031 2.982 -0.608 - 4TET H70 170 1.105 3.316 -0.748 - 4TET H71 171 0.929 3.085 -0.802 - 4TET H72 172 1.202 3.147 -0.902 - 4TET H73 173 1.190 3.024 -0.780 - 4TET H74 174 1.291 3.167 -0.746 - 4TET H75 175 1.262 2.972 -0.394 - 4TET H76 176 1.468 3.065 -0.330 - 5CAP C89 177 1.149 3.705 0.412 - 5CAP O9 178 1.214 3.592 0.473 - 5CAP H77 179 1.221 3.752 0.342 - 5CAP H78 180 1.120 3.780 0.485 - 5CAP H79 181 1.058 3.689 0.354 - 6CAP C90 182 0.558 3.209 -1.022 - 6CAP C91 183 0.673 3.305 -0.993 - 6CAP C92 184 0.614 3.415 -0.914 - 6CAP C93 185 0.725 3.365 -1.120 - 6CAP O10 186 0.768 3.214 -0.928 - 6CAP C94 187 0.883 3.269 -0.876 - 6CAP O11 188 0.915 3.386 -0.873 - 6CAP H80 189 0.473 3.263 -1.065 - 6CAP H81 190 0.535 3.155 -0.928 - 6CAP H82 191 0.593 3.139 -1.097 - 6CAP H83 192 0.566 3.377 -0.823 - 6CAP H84 193 0.535 3.456 -0.978 - 6CAP H85 194 0.690 3.491 -0.893 - 6CAP H86 195 0.648 3.412 -1.180 - 6CAP H87 196 0.792 3.451 -1.107 - 6CAP H88 197 0.784 3.296 -1.180 - 4.31148 4.31148 4.31148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 225800.0 - 197 - 1TET C1 1 1.055 2.587 0.038 - 1TET O1 2 1.018 2.517 0.129 - 1TET C2 3 1.050 2.738 0.066 - 1TET C3 4 1.021 2.787 0.193 - 1TET C4 5 1.013 2.928 0.224 - 1TET C5 6 1.060 3.015 0.133 - 1TET C6 7 1.065 3.158 0.165 - 1TET C7 8 1.136 3.212 0.275 - 1TET C8 9 1.127 3.346 0.303 - 1TET C9 10 1.032 3.424 0.236 - 1TET O2 11 1.021 3.556 0.273 - 1TET C10 12 0.986 3.649 0.174 - 1TET C11 13 0.958 3.371 0.125 - 1TET C12 14 0.979 3.240 0.088 - 1TET C13 15 1.231 3.126 0.358 - 1TET C14 16 1.241 3.149 0.496 - 1TET C15 17 1.326 3.068 0.579 - 1TET C16 18 1.390 2.955 0.522 - 1TET C17 19 1.385 2.937 0.382 - 1TET C18 20 1.310 3.027 0.305 - 1TET C19 21 1.447 2.811 0.319 - 1TET N1 22 1.566 2.855 0.251 - 1TET C20 23 1.357 2.739 0.217 - 1TET C21 24 1.086 2.972 0.002 - 1TET C22 25 1.078 2.837 -0.034 - 1TET H1 26 1.005 2.715 0.272 - 1TET H2 27 0.992 2.969 0.321 - 1TET H3 28 1.184 3.387 0.385 - 1TET H4 29 1.044 3.621 0.085 - 1TET H5 30 1.004 3.752 0.206 - 1TET H6 31 0.881 3.634 0.145 - 1TET H7 32 0.893 3.438 0.070 - 1TET H8 33 0.925 3.200 0.003 - 1TET H9 34 1.187 3.227 0.549 - 1TET H10 35 1.336 3.090 0.685 - 1TET H11 36 1.451 2.890 0.582 - 1TET H12 37 1.310 3.001 0.199 - 1TET H13 38 1.475 2.740 0.398 - 1TET H14 39 1.550 2.890 0.157 - 1TET H15 40 1.419 2.659 0.176 - 1TET H16 41 1.334 2.789 0.122 - 1TET H17 42 1.272 2.701 0.273 - 1TET H18 43 1.126 3.031 -0.079 - 1TET H19 44 1.097 2.807 -0.137 - 2TET C23 45 1.694 2.854 0.301 - 2TET O3 46 1.714 2.848 0.420 - 2TET C24 47 1.811 2.862 0.210 - 2TET C25 48 1.794 2.849 0.072 - 2TET C26 49 1.899 2.862 -0.025 - 2TET C27 50 2.027 2.895 0.023 - 2TET C28 51 2.137 2.924 -0.077 - 2TET C29 52 2.188 2.829 -0.173 - 2TET C30 53 2.296 2.867 -0.252 - 2TET C31 54 2.359 2.992 -0.241 - 2TET O4 55 2.461 3.018 -0.324 - 2TET C32 56 2.494 3.159 -0.343 - 2TET C33 57 2.317 3.079 -0.138 - 2TET C34 58 2.206 3.045 -0.062 - 2TET C35 59 2.125 2.694 -0.191 - 2TET C36 60 2.090 2.610 -0.080 - 2TET C37 61 2.023 2.492 -0.096 - 2TET C38 62 1.986 2.446 -0.221 - 2TET C39 63 2.026 2.522 -0.331 - 2TET C40 64 2.099 2.640 -0.317 - 2TET C41 65 1.981 2.468 -0.474 - 2TET N2 66 1.835 2.462 -0.474 - 2TET C42 67 2.049 2.341 -0.513 - 2TET C43 68 2.046 2.920 0.160 - 2TET C44 69 1.943 2.894 0.254 - 2TET H20 70 1.695 2.822 0.037 - 2TET H21 71 1.890 2.845 -0.131 - 2TET H22 72 2.346 2.806 -0.325 - 2TET H23 73 2.398 3.208 -0.357 - 2TET H24 74 2.570 3.166 -0.421 - 2TET H25 75 2.534 3.195 -0.248 - 2TET H26 76 2.362 3.175 -0.116 - 2TET H27 77 2.169 3.113 0.014 - 2TET H28 78 2.109 2.639 0.023 - 2TET H29 79 1.991 2.429 -0.014 - 2TET H30 80 1.931 2.353 -0.235 - 2TET H31 81 2.132 2.690 -0.406 - 2TET H32 82 2.013 2.546 -0.544 - 2TET H33 83 1.800 2.466 -0.378 - 2TET H34 84 2.020 2.261 -0.444 - 2TET H35 85 2.157 2.341 -0.498 - 2TET H36 86 2.040 2.309 -0.617 - 2TET H37 87 2.143 2.953 0.196 - 2TET H38 88 1.956 2.916 0.359 - 3TET C45 89 1.749 2.516 -0.571 - 3TET O5 90 1.791 2.558 -0.676 - 3TET C46 91 1.605 2.517 -0.537 - 3TET C47 92 1.513 2.599 -0.609 - 3TET C48 93 1.369 2.591 -0.588 - 3TET C49 94 1.317 2.505 -0.494 - 3TET C50 95 1.170 2.486 -0.470 - 3TET C51 96 1.080 2.586 -0.440 - 3TET C52 97 0.944 2.555 -0.421 - 3TET C53 98 0.897 2.426 -0.424 - 3TET O6 99 0.761 2.399 -0.397 - 3TET C54 100 0.714 2.267 -0.384 - 3TET C55 101 0.989 2.321 -0.451 - 3TET C56 102 1.127 2.351 -0.469 - 3TET C57 103 1.127 2.724 -0.434 - 3TET C58 104 1.052 2.819 -0.498 - 3TET C59 105 1.090 2.953 -0.487 - 3TET C60 106 1.199 2.990 -0.406 - 3TET C61 107 1.271 2.892 -0.334 - 3TET C62 108 1.231 2.758 -0.353 - 3TET C63 109 1.393 2.911 -0.252 - 3TET N3 110 1.377 3.035 -0.175 - 3TET C64 111 1.515 2.926 -0.344 - 3TET C65 112 1.410 2.430 -0.419 - 3TET C66 113 1.545 2.428 -0.446 - 3TET H39 114 1.553 2.671 -0.679 - 3TET H40 115 1.317 2.650 -0.662 - 3TET H41 116 0.876 2.640 -0.413 - 3TET H42 117 0.780 2.200 -0.327 - 3TET H43 118 0.686 2.223 -0.480 - 3TET H44 119 0.616 2.272 -0.334 - 3TET H45 120 0.958 2.217 -0.459 - 3TET H46 121 1.200 2.276 -0.497 - 3TET H47 122 0.971 2.799 -0.568 - 3TET H48 123 1.037 3.025 -0.547 - 3TET H49 124 1.219 3.096 -0.392 - 3TET H50 125 1.290 2.685 -0.298 - 3TET H51 126 1.401 2.827 -0.183 - 3TET H52 127 1.345 3.118 -0.225 - 3TET H53 128 1.611 2.920 -0.290 - 3TET H54 129 1.507 3.021 -0.395 - 3TET H55 130 1.517 2.845 -0.417 - 3TET H56 131 1.371 2.367 -0.339 - 3TET H57 132 1.611 2.358 -0.398 - 4TET C67 133 1.452 3.055 -0.062 - 4TET O7 134 1.514 2.967 -0.012 - 4TET C68 135 1.448 3.185 0.011 - 4TET C69 136 1.343 3.270 -0.012 - 4TET C70 137 1.333 3.384 0.056 - 4TET C71 138 1.427 3.422 0.156 - 4TET C72 139 1.403 3.554 0.225 - 4TET C73 140 1.387 3.681 0.161 - 4TET C74 141 1.374 3.796 0.240 - 4TET C75 142 1.366 3.789 0.380 - 4TET O8 143 1.346 3.894 0.466 - 4TET C76 144 1.308 4.023 0.410 - 4TET C77 145 1.382 3.665 0.443 - 4TET C78 146 1.409 3.557 0.365 - 4TET C79 147 1.393 3.698 0.016 - 4TET C80 148 1.300 3.781 -0.053 - 4TET C81 149 1.322 3.806 -0.189 - 4TET C82 150 1.426 3.748 -0.266 - 4TET C83 151 1.510 3.653 -0.199 - 4TET C84 152 1.494 3.624 -0.059 - 4TET C85 153 1.609 3.579 -0.288 - 4TET N4 154 1.578 3.437 -0.283 - 4TET C86 155 1.747 3.600 -0.221 - 4TET C87 156 1.533 3.336 0.183 - 4TET C88 157 1.545 3.219 0.112 - 4TET H58 158 1.259 3.242 -0.074 - 4TET H59 159 1.246 3.448 0.039 - 4TET H60 160 1.368 3.896 0.197 - 4TET H61 161 1.392 4.061 0.351 - 4TET H62 162 1.276 4.093 0.487 - 4TET H63 163 1.223 4.008 0.342 - 4TET H64 164 1.399 3.660 0.549 - 4TET H65 165 1.434 3.466 0.417 - 4TET H66 166 1.219 3.837 -0.008 - 4TET H67 167 1.259 3.878 -0.241 - 4TET H68 168 1.436 3.765 -0.372 - 4TET H69 169 1.563 3.556 -0.009 - 4TET H70 170 1.611 3.622 -0.388 - 4TET H71 171 1.551 3.395 -0.193 - 4TET H72 172 1.770 3.707 -0.210 - 4TET H73 173 1.823 3.548 -0.279 - 4TET H74 174 1.747 3.549 -0.125 - 4TET H75 175 1.611 3.357 0.255 - 4TET H76 176 1.632 3.159 0.135 - 5CAP C89 177 1.092 2.403 -0.102 - 5CAP O9 178 1.094 2.540 -0.080 - 5CAP H77 179 1.166 2.379 -0.179 - 5CAP H78 180 0.995 2.379 -0.148 - 5CAP H79 181 1.104 2.341 -0.014 - 6CAP C90 182 1.597 3.282 -0.641 - 6CAP C91 183 1.471 3.371 -0.627 - 6CAP C92 184 1.343 3.286 -0.628 - 6CAP C93 185 1.459 3.473 -0.737 - 6CAP O10 186 1.493 3.447 -0.504 - 6CAP C94 187 1.504 3.380 -0.383 - 6CAP O11 188 1.443 3.284 -0.343 - 6CAP H80 189 1.578 3.195 -0.577 - 6CAP H81 190 1.688 3.332 -0.607 - 6CAP H82 191 1.608 3.245 -0.744 - 6CAP H83 192 1.353 3.200 -0.561 - 6CAP H84 193 1.325 3.246 -0.728 - 6CAP H85 194 1.258 3.350 -0.600 - 6CAP H86 195 1.366 3.527 -0.722 - 6CAP H87 196 1.541 3.546 -0.734 - 6CAP H88 197 1.450 3.431 -0.838 - 4.32520 4.32520 4.32520 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228800.0 - 197 - 1TET C1 1 1.118 3.460 0.572 - 1TET O1 2 1.129 3.523 0.467 - 1TET C2 3 1.246 3.431 0.640 - 1TET C3 4 1.361 3.504 0.619 - 1TET C4 5 1.479 3.462 0.678 - 1TET C5 6 1.486 3.365 0.775 - 1TET C6 7 1.612 3.325 0.839 - 1TET C7 8 1.659 3.193 0.833 - 1TET C8 9 1.781 3.158 0.889 - 1TET C9 10 1.872 3.256 0.943 - 1TET O2 11 1.995 3.220 0.997 - 1TET C10 12 2.026 3.082 1.010 - 1TET C11 13 1.824 3.384 0.947 - 1TET C12 14 1.699 3.415 0.898 - 1TET C13 15 1.583 3.085 0.771 - 1TET C14 16 1.535 2.981 0.849 - 1TET C15 17 1.465 2.875 0.791 - 1TET C16 18 1.436 2.876 0.651 - 1TET C17 19 1.476 2.988 0.570 - 1TET C18 20 1.547 3.090 0.637 - 1TET C19 21 1.423 3.001 0.426 - 1TET N1 22 1.532 2.946 0.343 - 1TET C20 23 1.383 3.143 0.385 - 1TET C21 24 1.364 3.294 0.804 - 1TET C22 25 1.246 3.322 0.739 - 1TET H1 26 1.359 3.583 0.544 - 1TET H2 27 1.568 3.515 0.644 - 1TET H3 28 1.810 3.053 0.886 - 1TET H4 29 2.032 3.033 0.912 - 1TET H5 30 1.950 3.022 1.062 - 1TET H6 31 2.126 3.064 1.051 - 1TET H7 32 1.881 3.468 0.985 - 1TET H8 33 1.669 3.519 0.903 - 1TET H9 34 1.556 2.973 0.956 - 1TET H10 35 1.430 2.794 0.854 - 1TET H11 36 1.371 2.797 0.615 - 1TET H12 37 1.583 3.174 0.579 - 1TET H13 38 1.335 2.936 0.418 - 1TET H14 39 1.618 3.000 0.343 - 1TET H15 40 1.361 3.139 0.278 - 1TET H16 41 1.458 3.218 0.409 - 1TET H17 42 1.295 3.173 0.443 - 1TET H18 43 1.364 3.214 0.877 - 1TET H19 44 1.159 3.266 0.767 - 2TET C23 45 1.534 2.818 0.286 - 2TET O3 46 1.434 2.750 0.306 - 2TET C24 47 1.652 2.766 0.214 - 2TET C25 48 1.667 2.628 0.188 - 2TET C26 49 1.789 2.582 0.132 - 2TET C27 50 1.893 2.669 0.101 - 2TET C28 51 2.021 2.614 0.038 - 2TET C29 52 2.025 2.514 -0.064 - 2TET C30 53 2.151 2.474 -0.110 - 2TET C31 54 2.269 2.537 -0.067 - 2TET O4 55 2.386 2.477 -0.116 - 2TET C32 56 2.485 2.566 -0.169 - 2TET C33 57 2.262 2.636 0.025 - 2TET C34 58 2.141 2.673 0.080 - 2TET C35 59 1.903 2.452 -0.126 - 2TET C36 60 1.902 2.319 -0.162 - 2TET C37 61 1.796 2.260 -0.231 - 2TET C38 62 1.683 2.332 -0.258 - 2TET C39 63 1.679 2.469 -0.233 - 2TET C40 64 1.790 2.523 -0.165 - 2TET C41 65 1.555 2.554 -0.271 - 2TET N2 66 1.585 2.636 -0.385 - 2TET C42 67 1.503 2.633 -0.153 - 2TET C43 68 1.875 2.806 0.127 - 2TET C44 69 1.754 2.850 0.178 - 2TET H20 70 1.584 2.560 0.206 - 2TET H21 71 1.797 2.476 0.107 - 2TET H22 72 2.154 2.392 -0.182 - 2TET H23 73 2.502 2.544 -0.274 - 2TET H24 74 2.578 2.546 -0.113 - 2TET H25 75 2.455 2.671 -0.162 - 2TET H26 76 2.354 2.686 0.053 - 2TET H27 77 2.135 2.762 0.141 - 2TET H28 78 1.988 2.257 -0.134 - 2TET H29 79 1.798 2.156 -0.259 - 2TET H30 80 1.592 2.298 -0.306 - 2TET H31 81 1.792 2.631 -0.152 - 2TET H32 82 1.477 2.483 -0.300 - 2TET H33 83 1.684 2.655 -0.402 - 2TET H34 84 1.471 2.561 -0.077 - 2TET H35 85 1.412 2.685 -0.183 - 2TET H36 86 1.567 2.710 -0.110 - 2TET H37 87 1.947 2.886 0.110 - 2TET H38 88 1.743 2.957 0.195 - 3TET C45 89 1.495 2.717 -0.448 - 3TET O5 90 1.378 2.696 -0.434 - 3TET C46 91 1.536 2.822 -0.547 - 3TET C47 92 1.666 2.837 -0.585 - 3TET C48 93 1.710 2.939 -0.669 - 3TET C49 94 1.613 3.032 -0.720 - 3TET C50 95 1.651 3.140 -0.816 - 3TET C51 96 1.766 3.216 -0.796 - 3TET C52 97 1.803 3.304 -0.898 - 3TET C53 98 1.739 3.316 -1.018 - 3TET O6 99 1.795 3.408 -1.100 - 3TET C54 100 1.758 3.401 -1.238 - 3TET C55 101 1.622 3.241 -1.034 - 3TET C56 102 1.580 3.155 -0.936 - 3TET C57 103 1.850 3.212 -0.674 - 3TET C58 104 1.991 3.215 -0.689 - 3TET C59 105 2.075 3.232 -0.576 - 3TET C60 106 2.024 3.238 -0.447 - 3TET C61 107 1.882 3.233 -0.437 - 3TET C62 108 1.794 3.227 -0.547 - 3TET C63 109 1.831 3.252 -0.293 - 3TET N3 110 1.707 3.179 -0.270 - 3TET C64 111 1.805 3.401 -0.278 - 3TET C65 112 1.483 3.019 -0.680 - 3TET C66 113 1.440 2.917 -0.593 - 3TET H39 114 1.743 2.765 -0.561 - 3TET H40 115 1.815 2.938 -0.699 - 3TET H41 116 1.890 3.370 -0.890 - 3TET H42 117 1.650 3.392 -1.252 - 3TET H43 118 1.811 3.324 -1.293 - 3TET H44 119 1.780 3.498 -1.283 - 3TET H45 120 1.570 3.251 -1.128 - 3TET H46 121 1.495 3.089 -0.951 - 3TET H47 122 2.028 3.210 -0.792 - 3TET H48 123 2.183 3.237 -0.592 - 3TET H49 124 2.081 3.246 -0.355 - 3TET H50 125 1.685 3.238 -0.543 - 3TET H51 126 1.909 3.219 -0.225 - 3TET H52 127 1.651 3.143 -0.348 - 3TET H53 128 1.898 3.459 -0.269 - 3TET H54 129 1.754 3.422 -0.184 - 3TET H55 130 1.736 3.437 -0.356 - 3TET H56 131 1.406 3.082 -0.721 - 3TET H57 132 1.336 2.919 -0.562 - 4TET C67 133 1.665 3.125 -0.153 - 4TET O7 134 1.738 3.128 -0.053 - 4TET C68 135 1.527 3.070 -0.143 - 4TET C69 136 1.475 3.050 -0.016 - 4TET C70 137 1.338 3.010 -0.004 - 4TET C71 138 1.260 2.986 -0.122 - 4TET C72 139 1.126 2.925 -0.108 - 4TET C73 140 1.011 2.981 -0.173 - 4TET C74 141 0.890 2.911 -0.156 - 4TET C75 142 0.874 2.794 -0.082 - 4TET O8 143 0.753 2.728 -0.090 - 4TET C76 144 0.723 2.618 -0.001 - 4TET C77 145 0.994 2.749 -0.018 - 4TET C78 146 1.115 2.816 -0.025 - 4TET C79 147 1.019 3.105 -0.256 - 4TET C80 148 1.055 3.224 -0.198 - 4TET C81 149 1.078 3.341 -0.271 - 4TET C82 150 1.060 3.332 -0.407 - 4TET C83 151 1.011 3.215 -0.471 - 4TET C84 152 0.994 3.100 -0.393 - 4TET C85 153 0.995 3.211 -0.620 - 4TET N4 154 0.853 3.192 -0.658 - 4TET C86 155 1.076 3.099 -0.680 - 4TET C87 156 1.320 3.008 -0.253 - 4TET C88 157 1.453 3.051 -0.253 - 4TET H58 158 1.529 3.063 0.077 - 4TET H59 159 1.297 2.996 0.096 - 4TET H60 160 0.793 2.939 -0.197 - 4TET H61 161 0.615 2.611 -0.018 - 4TET H62 162 0.736 2.653 0.101 - 4TET H63 163 0.783 2.529 -0.019 - 4TET H64 164 0.988 2.660 0.045 - 4TET H65 165 1.204 2.771 0.017 - 4TET H66 166 1.066 3.217 -0.090 - 4TET H67 167 1.107 3.430 -0.217 - 4TET H68 168 1.077 3.419 -0.470 - 4TET H69 169 0.967 3.003 -0.433 - 4TET H70 170 1.025 3.307 -0.662 - 4TET H71 171 0.782 3.180 -0.586 - 4TET H72 172 1.107 3.119 -0.783 - 4TET H73 173 1.016 3.007 -0.676 - 4TET H74 174 1.170 3.087 -0.624 - 4TET H75 175 1.272 2.984 -0.347 - 4TET H76 176 1.493 3.048 -0.354 - 5CAP C89 177 0.885 3.441 0.553 - 5CAP O9 178 1.002 3.411 0.625 - 5CAP H77 179 0.798 3.410 0.611 - 5CAP H78 180 0.881 3.385 0.459 - 5CAP H79 181 0.867 3.547 0.537 - 6CAP C90 182 0.453 3.293 -0.882 - 6CAP C91 183 0.604 3.267 -0.914 - 6CAP C92 184 0.650 3.396 -0.980 - 6CAP C93 185 0.621 3.156 -1.020 - 6CAP O10 186 0.673 3.243 -0.792 - 6CAP C94 187 0.809 3.214 -0.786 - 6CAP O11 188 0.889 3.217 -0.879 - 6CAP H80 189 0.444 3.390 -0.833 - 6CAP H81 190 0.416 3.213 -0.818 - 6CAP H82 191 0.392 3.294 -0.973 - 6CAP H83 192 0.642 3.484 -0.915 - 6CAP H84 193 0.597 3.420 -1.073 - 6CAP H85 194 0.756 3.382 -1.004 - 6CAP H86 195 0.564 3.182 -1.110 - 6CAP H87 196 0.724 3.147 -1.057 - 6CAP H88 197 0.588 3.060 -0.981 - 4.32211 4.32211 4.32211 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 229000.0 - 197 - 1TET C1 1 1.501 3.586 0.412 - 1TET O1 2 1.557 3.617 0.307 - 1TET C2 3 1.550 3.479 0.497 - 1TET C3 4 1.680 3.437 0.496 - 1TET C4 5 1.732 3.345 0.587 - 1TET C5 6 1.658 3.296 0.690 - 1TET C6 7 1.713 3.199 0.789 - 1TET C7 8 1.652 3.073 0.821 - 1TET C8 9 1.716 2.987 0.920 - 1TET C9 10 1.842 3.018 0.963 - 1TET O2 11 1.903 2.930 1.054 - 1TET C10 12 1.821 2.856 1.144 - 1TET C11 13 1.904 3.136 0.932 - 1TET C12 14 1.839 3.226 0.843 - 1TET C13 15 1.516 3.035 0.760 - 1TET C14 16 1.412 2.990 0.842 - 1TET C15 17 1.296 2.946 0.783 - 1TET C16 18 1.274 2.946 0.643 - 1TET C17 19 1.377 2.997 0.560 - 1TET C18 20 1.496 3.041 0.619 - 1TET C19 21 1.354 3.005 0.416 - 1TET N1 22 1.463 2.936 0.354 - 1TET C20 23 1.337 3.147 0.352 - 1TET C21 24 1.523 3.335 0.696 - 1TET C22 25 1.467 3.420 0.598 - 1TET H1 26 1.754 3.470 0.422 - 1TET H2 27 1.835 3.316 0.575 - 1TET H3 28 1.659 2.902 0.955 - 1TET H4 29 1.746 2.919 1.194 - 1TET H5 30 1.872 2.803 1.225 - 1TET H6 31 1.762 2.780 1.092 - 1TET H7 32 2.000 3.163 0.978 - 1TET H8 33 1.898 3.313 0.818 - 1TET H9 34 1.428 3.008 0.948 - 1TET H10 35 1.225 2.906 0.855 - 1TET H11 36 1.183 2.902 0.603 - 1TET H12 37 1.579 3.079 0.560 - 1TET H13 38 1.267 2.945 0.383 - 1TET H14 39 1.543 2.994 0.326 - 1TET H15 40 1.337 3.151 0.242 - 1TET H16 41 1.416 3.212 0.391 - 1TET H17 42 1.242 3.193 0.381 - 1TET H18 43 1.462 3.305 0.781 - 1TET H19 44 1.365 3.458 0.606 - 2TET C23 45 1.487 2.799 0.358 - 2TET O3 46 1.410 2.726 0.416 - 2TET C24 47 1.604 2.739 0.286 - 2TET C25 48 1.635 2.601 0.301 - 2TET C26 49 1.750 2.543 0.242 - 2TET C27 50 1.835 2.628 0.158 - 2TET C28 51 1.947 2.560 0.078 - 2TET C29 52 1.924 2.475 -0.024 - 2TET C30 53 2.035 2.415 -0.085 - 2TET C31 54 2.167 2.443 -0.050 - 2TET O4 55 2.276 2.385 -0.104 - 2TET C32 56 2.261 2.336 -0.243 - 2TET C33 57 2.187 2.532 0.058 - 2TET C34 58 2.079 2.597 0.119 - 2TET C35 59 1.791 2.427 -0.068 - 2TET C36 60 1.770 2.291 -0.095 - 2TET C37 61 1.647 2.241 -0.135 - 2TET C38 62 1.538 2.330 -0.137 - 2TET C39 63 1.559 2.471 -0.127 - 2TET C40 64 1.683 2.514 -0.085 - 2TET C41 65 1.443 2.567 -0.149 - 2TET N2 66 1.475 2.671 -0.245 - 2TET C42 67 1.403 2.630 -0.016 - 2TET C43 68 1.807 2.762 0.140 - 2TET C44 69 1.691 2.816 0.205 - 2TET H20 70 1.563 2.547 0.361 - 2TET H21 71 1.775 2.438 0.234 - 2TET H22 72 2.018 2.335 -0.156 - 2TET H23 73 2.187 2.395 -0.299 - 2TET H24 74 2.219 2.235 -0.246 - 2TET H25 75 2.356 2.334 -0.298 - 2TET H26 76 2.286 2.568 0.084 - 2TET H27 77 2.101 2.670 0.195 - 2TET H28 78 1.854 2.223 -0.083 - 2TET H29 79 1.631 2.136 -0.157 - 2TET H30 80 1.441 2.294 -0.169 - 2TET H31 81 1.702 2.620 -0.072 - 2TET H32 82 1.354 2.510 -0.176 - 2TET H33 83 1.572 2.700 -0.251 - 2TET H34 84 1.388 2.551 0.059 - 2TET H35 85 1.305 2.676 -0.035 - 2TET H36 86 1.472 2.708 0.016 - 2TET H37 87 1.860 2.825 0.070 - 2TET H38 88 1.675 2.922 0.188 - 3TET C45 89 1.399 2.690 -0.360 - 3TET O5 90 1.278 2.667 -0.353 - 3TET C46 91 1.465 2.766 -0.466 - 3TET C47 92 1.589 2.732 -0.515 - 3TET C48 93 1.638 2.802 -0.625 - 3TET C49 94 1.569 2.898 -0.690 - 3TET C50 95 1.626 2.971 -0.804 - 3TET C51 96 1.760 3.018 -0.798 - 3TET C52 97 1.814 3.079 -0.912 - 3TET C53 98 1.745 3.088 -1.037 - 3TET O6 99 1.790 3.144 -1.156 - 3TET C54 100 1.923 3.204 -1.152 - 3TET C55 101 1.610 3.046 -1.030 - 3TET C56 102 1.557 2.986 -0.920 - 3TET C57 103 1.848 3.026 -0.674 - 3TET C58 104 1.983 2.994 -0.674 - 3TET C59 105 2.059 3.016 -0.562 - 3TET C60 106 1.999 3.064 -0.448 - 3TET C61 107 1.866 3.092 -0.445 - 3TET C62 108 1.789 3.077 -0.561 - 3TET C63 109 1.798 3.158 -0.322 - 3TET N3 110 1.666 3.099 -0.301 - 3TET C64 111 1.779 3.309 -0.344 - 3TET C65 112 1.435 2.926 -0.648 - 3TET C66 113 1.387 2.857 -0.543 - 3TET H39 114 1.655 2.656 -0.474 - 3TET H40 115 1.740 2.788 -0.659 - 3TET H41 116 1.913 3.124 -0.909 - 3TET H42 117 1.943 3.273 -1.070 - 3TET H43 118 1.944 3.246 -1.250 - 3TET H44 119 1.996 3.123 -1.136 - 3TET H45 120 1.552 3.073 -1.118 - 3TET H46 121 1.449 2.970 -0.928 - 3TET H47 122 2.028 2.960 -0.767 - 3TET H48 123 2.168 3.005 -0.569 - 3TET H49 124 2.057 3.075 -0.356 - 3TET H50 125 1.689 3.117 -0.564 - 3TET H51 126 1.857 3.147 -0.231 - 3TET H52 127 1.608 3.111 -0.384 - 3TET H53 128 1.702 3.353 -0.280 - 3TET H54 129 1.748 3.331 -0.447 - 3TET H55 130 1.874 3.362 -0.329 - 3TET H56 131 1.372 2.998 -0.699 - 3TET H57 132 1.280 2.862 -0.519 - 4TET C67 133 1.610 3.069 -0.182 - 4TET O7 134 1.676 3.066 -0.080 - 4TET C68 135 1.466 3.045 -0.168 - 4TET C69 136 1.403 3.030 -0.038 - 4TET C70 137 1.265 3.008 -0.027 - 4TET C71 138 1.185 2.991 -0.140 - 4TET C72 139 1.046 2.965 -0.128 - 4TET C73 140 0.947 3.052 -0.190 - 4TET C74 141 0.812 3.025 -0.184 - 4TET C75 142 0.765 2.920 -0.109 - 4TET O8 143 0.625 2.908 -0.104 - 4TET C76 144 0.579 2.824 0.009 - 4TET C77 145 0.852 2.828 -0.047 - 4TET C78 146 0.994 2.852 -0.058 - 4TET C79 147 0.983 3.175 -0.268 - 4TET C80 148 1.065 3.276 -0.207 - 4TET C81 149 1.093 3.393 -0.281 - 4TET C82 150 1.043 3.412 -0.405 - 4TET C83 151 0.965 3.317 -0.469 - 4TET C84 152 0.932 3.196 -0.397 - 4TET C85 153 0.894 3.346 -0.597 - 4TET N4 154 0.977 3.435 -0.678 - 4TET C86 155 0.761 3.422 -0.575 - 4TET C87 156 1.244 3.011 -0.266 - 4TET C88 157 1.378 3.040 -0.277 - 4TET H58 158 1.459 3.028 0.055 - 4TET H59 159 1.217 3.002 0.070 - 4TET H60 160 0.741 3.089 -0.236 - 4TET H61 161 0.471 2.831 0.019 - 4TET H62 162 0.628 2.861 0.101 - 4TET H63 163 0.596 2.718 -0.010 - 4TET H64 164 0.818 2.743 0.010 - 4TET H65 165 1.062 2.774 -0.028 - 4TET H66 166 1.098 3.273 -0.104 - 4TET H67 167 1.155 3.467 -0.232 - 4TET H68 168 1.071 3.498 -0.465 - 4TET H69 169 0.886 3.110 -0.446 - 4TET H70 170 0.872 3.254 -0.651 - 4TET H71 171 1.018 3.515 -0.630 - 4TET H72 172 0.715 3.446 -0.672 - 4TET H73 173 0.790 3.514 -0.525 - 4TET H74 174 0.694 3.355 -0.519 - 4TET H75 175 1.191 3.002 -0.361 - 4TET H76 176 1.416 3.041 -0.377 - 5CAP C89 177 1.314 3.728 0.353 - 5CAP O9 178 1.375 3.630 0.440 - 5CAP H77 179 1.281 3.690 0.254 - 5CAP H78 180 1.387 3.809 0.343 - 5CAP H79 181 1.233 3.762 0.416 - 6CAP C90 182 1.112 3.709 -1.029 - 6CAP C91 183 1.001 3.607 -0.998 - 6CAP C92 184 0.999 3.507 -1.108 - 6CAP C93 185 0.870 3.686 -0.995 - 6CAP O10 186 1.033 3.556 -0.871 - 6CAP C94 187 0.960 3.457 -0.812 - 6CAP O11 188 0.866 3.399 -0.863 - 6CAP H80 189 1.090 3.762 -1.122 - 6CAP H81 190 1.210 3.659 -1.030 - 6CAP H82 191 1.116 3.786 -0.950 - 6CAP H83 192 0.914 3.440 -1.091 - 6CAP H84 193 1.090 3.447 -1.118 - 6CAP H85 194 0.981 3.553 -1.206 - 6CAP H86 195 0.851 3.732 -1.092 - 6CAP H87 196 0.789 3.620 -0.963 - 6CAP H88 197 0.880 3.764 -0.918 - 4.31336 4.31336 4.31336 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230800.0 - 197 - 1TET C1 1 1.023 2.560 0.020 - 1TET O1 2 0.960 2.483 0.090 - 1TET C2 3 1.039 2.696 0.062 - 1TET C3 4 1.029 2.732 0.197 - 1TET C4 5 1.030 2.864 0.236 - 1TET C5 6 1.049 2.968 0.145 - 1TET C6 7 1.048 3.112 0.187 - 1TET C7 8 1.132 3.163 0.293 - 1TET C8 9 1.131 3.302 0.324 - 1TET C9 10 1.068 3.391 0.242 - 1TET O2 11 1.082 3.523 0.280 - 1TET C10 12 1.069 3.617 0.172 - 1TET C11 13 0.988 3.346 0.141 - 1TET C12 14 0.975 3.213 0.113 - 1TET C13 15 1.214 3.080 0.377 - 1TET C14 16 1.200 3.090 0.514 - 1TET C15 17 1.272 3.008 0.598 - 1TET C16 18 1.363 2.909 0.546 - 1TET C17 19 1.373 2.891 0.407 - 1TET C18 20 1.301 2.980 0.324 - 1TET C19 21 1.460 2.774 0.352 - 1TET N1 22 1.573 2.837 0.289 - 1TET C20 23 1.382 2.679 0.263 - 1TET C21 24 1.067 2.930 0.010 - 1TET C22 25 1.054 2.803 -0.028 - 1TET H1 26 1.024 2.655 0.273 - 1TET H2 27 1.018 2.886 0.342 - 1TET H3 28 1.198 3.335 0.403 - 1TET H4 29 0.966 3.621 0.133 - 1TET H5 30 1.129 3.598 0.082 - 1TET H6 31 1.105 3.717 0.198 - 1TET H7 32 0.932 3.417 0.082 - 1TET H8 33 0.919 3.177 0.028 - 1TET H9 34 1.133 3.160 0.560 - 1TET H10 35 1.273 3.013 0.708 - 1TET H11 36 1.430 2.856 0.615 - 1TET H12 37 1.311 2.977 0.216 - 1TET H13 38 1.487 2.721 0.444 - 1TET H14 39 1.559 2.877 0.196 - 1TET H15 40 1.441 2.591 0.236 - 1TET H16 41 1.353 2.724 0.167 - 1TET H17 42 1.288 2.655 0.315 - 1TET H18 43 1.087 3.012 -0.060 - 1TET H19 44 1.058 2.779 -0.135 - 2TET C23 45 1.701 2.843 0.339 - 2TET O3 46 1.723 2.807 0.455 - 2TET C24 47 1.814 2.874 0.248 - 2TET C25 48 1.808 2.865 0.106 - 2TET C26 49 1.925 2.891 0.034 - 2TET C27 50 2.048 2.922 0.093 - 2TET C28 51 2.166 2.945 0.011 - 2TET C29 52 2.202 2.878 -0.109 - 2TET C30 53 2.315 2.915 -0.186 - 2TET C31 54 2.390 3.035 -0.151 - 2TET O4 55 2.495 3.091 -0.223 - 2TET C32 56 2.580 2.992 -0.295 - 2TET C33 57 2.347 3.102 -0.038 - 2TET C34 58 2.249 3.056 0.041 - 2TET C35 59 2.138 2.747 -0.150 - 2TET C36 60 2.117 2.644 -0.061 - 2TET C37 61 2.056 2.527 -0.102 - 2TET C38 62 2.013 2.514 -0.235 - 2TET C39 63 2.025 2.621 -0.324 - 2TET C40 64 2.089 2.736 -0.277 - 2TET C41 65 1.974 2.612 -0.471 - 2TET N2 66 1.833 2.574 -0.469 - 2TET C42 67 2.044 2.506 -0.551 - 2TET C43 68 2.053 2.934 0.230 - 2TET C44 69 1.936 2.916 0.307 - 2TET H20 70 1.716 2.843 0.053 - 2TET H21 71 1.916 2.875 -0.072 - 2TET H22 72 2.344 2.855 -0.271 - 2TET H23 73 2.522 2.931 -0.365 - 2TET H24 74 2.630 2.926 -0.223 - 2TET H25 75 2.652 3.050 -0.354 - 2TET H26 76 2.397 3.195 -0.014 - 2TET H27 77 2.212 3.111 0.128 - 2TET H28 78 2.147 2.657 0.042 - 2TET H29 79 2.045 2.448 -0.027 - 2TET H30 80 1.970 2.420 -0.269 - 2TET H31 81 2.094 2.824 -0.341 - 2TET H32 82 1.995 2.710 -0.515 - 2TET H33 83 1.793 2.524 -0.390 - 2TET H34 84 2.048 2.409 -0.500 - 2TET H35 85 2.144 2.537 -0.583 - 2TET H36 86 1.985 2.487 -0.642 - 2TET H37 87 2.151 2.953 0.272 - 2TET H38 88 1.937 2.936 0.413 - 3TET C45 89 1.736 2.619 -0.560 - 3TET O5 90 1.771 2.691 -0.649 - 3TET C46 91 1.594 2.573 -0.548 - 3TET C47 92 1.499 2.646 -0.616 - 3TET C48 93 1.362 2.616 -0.608 - 3TET C49 94 1.324 2.513 -0.518 - 3TET C50 95 1.180 2.482 -0.511 - 3TET C51 96 1.086 2.580 -0.462 - 3TET C52 97 0.953 2.547 -0.454 - 3TET C53 98 0.906 2.420 -0.495 - 3TET O6 99 0.775 2.382 -0.488 - 3TET C54 100 0.678 2.471 -0.422 - 3TET C55 101 0.996 2.318 -0.529 - 3TET C56 102 1.133 2.349 -0.540 - 3TET C57 103 1.129 2.713 -0.422 - 3TET C58 104 1.066 2.820 -0.483 - 3TET C59 105 1.109 2.948 -0.450 - 3TET C60 106 1.214 2.965 -0.363 - 3TET C61 107 1.275 2.856 -0.298 - 3TET C62 108 1.233 2.726 -0.336 - 3TET C63 109 1.392 2.882 -0.203 - 3TET N3 110 1.381 3.017 -0.138 - 3TET C64 111 1.523 2.875 -0.275 - 3TET C65 112 1.419 2.437 -0.448 - 3TET C66 113 1.553 2.465 -0.469 - 3TET H39 114 1.533 2.732 -0.673 - 3TET H40 115 1.298 2.683 -0.663 - 3TET H41 116 0.880 2.615 -0.412 - 3TET H42 117 0.581 2.428 -0.396 - 3TET H43 118 0.666 2.566 -0.477 - 3TET H44 119 0.723 2.497 -0.326 - 3TET H45 120 0.958 2.217 -0.544 - 3TET H46 121 1.198 2.265 -0.558 - 3TET H47 122 0.983 2.805 -0.551 - 3TET H48 123 1.061 3.033 -0.496 - 3TET H49 124 1.248 3.069 -0.356 - 3TET H50 125 1.284 2.636 -0.304 - 3TET H51 126 1.390 2.805 -0.126 - 3TET H52 127 1.345 3.093 -0.195 - 3TET H53 128 1.532 2.788 -0.341 - 3TET H54 129 1.603 2.876 -0.200 - 3TET H55 130 1.532 2.963 -0.340 - 3TET H56 131 1.391 2.352 -0.387 - 3TET H57 132 1.624 2.396 -0.423 - 4TET C67 133 1.447 3.046 -0.014 - 4TET O7 134 1.512 2.963 0.045 - 4TET C68 135 1.440 3.184 0.036 - 4TET C69 136 1.353 3.269 -0.027 - 4TET C70 137 1.346 3.404 0.015 - 4TET C71 138 1.436 3.453 0.108 - 4TET C72 139 1.431 3.597 0.148 - 4TET C73 140 1.441 3.708 0.063 - 4TET C74 141 1.427 3.832 0.117 - 4TET C75 142 1.390 3.850 0.248 - 4TET O8 143 1.367 3.974 0.303 - 4TET C76 144 1.250 3.998 0.392 - 4TET C77 145 1.374 3.741 0.332 - 4TET C78 146 1.397 3.612 0.279 - 4TET C79 147 1.454 3.697 -0.081 - 4TET C80 148 1.380 3.782 -0.165 - 4TET C81 149 1.404 3.773 -0.305 - 4TET C82 150 1.487 3.669 -0.355 - 4TET C83 151 1.560 3.586 -0.273 - 4TET C84 152 1.549 3.604 -0.134 - 4TET C85 153 1.660 3.493 -0.337 - 4TET N4 154 1.603 3.356 -0.325 - 4TET C86 155 1.797 3.499 -0.265 - 4TET C87 156 1.529 3.367 0.165 - 4TET C88 157 1.536 3.236 0.124 - 4TET H58 158 1.289 3.242 -0.110 - 4TET H59 159 1.288 3.480 -0.036 - 4TET H60 160 1.430 3.918 0.051 - 4TET H61 161 1.153 3.983 0.344 - 4TET H62 162 1.265 4.102 0.423 - 4TET H63 163 1.251 3.935 0.481 - 4TET H64 164 1.349 3.755 0.436 - 4TET H65 165 1.388 3.533 0.351 - 4TET H66 166 1.317 3.859 -0.121 - 4TET H67 167 1.359 3.844 -0.374 - 4TET H68 168 1.499 3.656 -0.462 - 4TET H69 169 1.618 3.551 -0.070 - 4TET H70 170 1.677 3.521 -0.441 - 4TET H71 171 1.606 3.306 -0.237 - 4TET H72 172 1.796 3.464 -0.162 - 4TET H73 173 1.831 3.602 -0.253 - 4TET H74 174 1.870 3.447 -0.328 - 4TET H75 175 1.610 3.405 0.227 - 4TET H76 176 1.616 3.174 0.161 - 5CAP C89 177 1.050 2.405 -0.152 - 5CAP O9 178 1.086 2.531 -0.096 - 5CAP H77 179 1.113 2.379 -0.237 - 5CAP H78 180 0.951 2.418 -0.195 - 5CAP H79 181 1.056 2.326 -0.076 - 6CAP C90 182 1.393 3.433 -0.728 - 6CAP C91 183 1.369 3.355 -0.600 - 6CAP C92 184 1.331 3.211 -0.640 - 6CAP C93 185 1.255 3.409 -0.514 - 6CAP O10 186 1.494 3.359 -0.531 - 6CAP C94 187 1.498 3.317 -0.405 - 6CAP O11 188 1.426 3.235 -0.349 - 6CAP H80 189 1.489 3.407 -0.774 - 6CAP H81 190 1.403 3.538 -0.698 - 6CAP H82 191 1.314 3.425 -0.804 - 6CAP H83 192 1.309 3.150 -0.552 - 6CAP H84 193 1.410 3.163 -0.699 - 6CAP H85 194 1.238 3.211 -0.699 - 6CAP H86 195 1.275 3.486 -0.440 - 6CAP H87 196 1.182 3.457 -0.580 - 6CAP H88 197 1.203 3.331 -0.458 - 4.33391 4.33391 4.33391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 231000.0 - 197 - 1TET C1 1 1.038 2.575 0.032 - 1TET O1 2 0.991 2.501 0.119 - 1TET C2 3 1.038 2.718 0.055 - 1TET C3 4 0.992 2.767 0.173 - 1TET C4 5 0.998 2.901 0.206 - 1TET C5 6 1.052 2.997 0.114 - 1TET C6 7 1.067 3.140 0.149 - 1TET C7 8 1.126 3.186 0.267 - 1TET C8 9 1.133 3.322 0.289 - 1TET C9 10 1.068 3.418 0.213 - 1TET O2 11 1.088 3.550 0.251 - 1TET C10 12 1.022 3.654 0.172 - 1TET C11 13 1.004 3.371 0.096 - 1TET C12 14 1.010 3.236 0.068 - 1TET C13 15 1.192 3.098 0.362 - 1TET C14 16 1.181 3.121 0.502 - 1TET C15 17 1.259 3.042 0.588 - 1TET C16 18 1.335 2.939 0.545 - 1TET C17 19 1.353 2.917 0.410 - 1TET C18 20 1.283 3.003 0.323 - 1TET C19 21 1.448 2.816 0.348 - 1TET N1 22 1.560 2.873 0.270 - 1TET C20 23 1.384 2.710 0.261 - 1TET C21 24 1.089 2.940 -0.012 - 1TET C22 25 1.093 2.806 -0.041 - 1TET H1 26 0.957 2.702 0.253 - 1TET H2 27 0.979 2.932 0.308 - 1TET H3 28 1.196 3.356 0.371 - 1TET H4 29 0.932 3.617 0.122 - 1TET H5 30 1.098 3.680 0.097 - 1TET H6 31 0.999 3.741 0.234 - 1TET H7 32 0.957 3.430 0.019 - 1TET H8 33 0.963 3.211 -0.027 - 1TET H9 34 1.118 3.197 0.544 - 1TET H10 35 1.257 3.076 0.691 - 1TET H11 36 1.399 2.884 0.613 - 1TET H12 37 1.290 2.984 0.216 - 1TET H13 38 1.496 2.761 0.429 - 1TET H14 39 1.553 2.865 0.169 - 1TET H15 40 1.448 2.622 0.253 - 1TET H16 41 1.358 2.743 0.160 - 1TET H17 42 1.298 2.668 0.314 - 1TET H18 43 1.127 2.998 -0.096 - 1TET H19 44 1.124 2.772 -0.139 - 2TET C23 45 1.684 2.896 0.328 - 2TET O3 46 1.694 2.897 0.454 - 2TET C24 47 1.810 2.917 0.245 - 2TET C25 48 1.804 2.912 0.103 - 2TET C26 49 1.923 2.902 0.021 - 2TET C27 50 2.051 2.920 0.077 - 2TET C28 51 2.172 2.922 -0.003 - 2TET C29 52 2.193 2.841 -0.117 - 2TET C30 53 2.293 2.880 -0.202 - 2TET C31 54 2.375 2.983 -0.183 - 2TET O4 55 2.477 3.006 -0.275 - 2TET C32 56 2.568 3.110 -0.237 - 2TET C33 57 2.362 3.051 -0.067 - 2TET C34 58 2.263 3.023 0.024 - 2TET C35 59 2.115 2.716 -0.155 - 2TET C36 60 2.089 2.619 -0.051 - 2TET C37 61 2.018 2.502 -0.083 - 2TET C38 62 1.981 2.470 -0.217 - 2TET C39 63 2.009 2.562 -0.319 - 2TET C40 64 2.077 2.681 -0.288 - 2TET C41 65 1.979 2.534 -0.466 - 2TET N2 66 1.837 2.505 -0.478 - 2TET C42 67 2.065 2.405 -0.522 - 2TET C43 68 2.050 2.928 0.219 - 2TET C44 69 1.942 2.921 0.297 - 2TET H20 70 1.710 2.907 0.049 - 2TET H21 71 1.907 2.891 -0.086 - 2TET H22 72 2.312 2.818 -0.291 - 2TET H23 73 2.605 3.100 -0.134 - 2TET H24 74 2.530 3.210 -0.253 - 2TET H25 75 2.654 3.094 -0.304 - 2TET H26 76 2.431 3.131 -0.040 - 2TET H27 77 2.245 3.070 0.121 - 2TET H28 78 2.119 2.637 0.052 - 2TET H29 79 1.997 2.425 -0.011 - 2TET H30 80 1.927 2.378 -0.238 - 2TET H31 81 2.103 2.744 -0.372 - 2TET H32 82 1.998 2.623 -0.526 - 2TET H33 83 1.806 2.433 -0.414 - 2TET H34 84 2.040 2.392 -0.627 - 2TET H35 85 2.028 2.317 -0.467 - 2TET H36 86 2.172 2.420 -0.509 - 2TET H37 87 2.148 2.937 0.265 - 2TET H38 88 1.960 2.921 0.403 - 3TET C45 89 1.747 2.568 -0.563 - 3TET O5 90 1.792 2.645 -0.647 - 3TET C46 91 1.598 2.532 -0.550 - 3TET C47 92 1.498 2.614 -0.615 - 3TET C48 93 1.365 2.587 -0.597 - 3TET C49 94 1.318 2.481 -0.523 - 3TET C50 95 1.174 2.462 -0.497 - 3TET C51 96 1.092 2.567 -0.453 - 3TET C52 97 0.956 2.539 -0.423 - 3TET C53 98 0.901 2.412 -0.453 - 3TET O6 99 0.767 2.402 -0.434 - 3TET C54 100 0.701 2.275 -0.413 - 3TET C55 101 0.984 2.311 -0.498 - 3TET C56 102 1.118 2.334 -0.517 - 3TET C57 103 1.126 2.708 -0.438 - 3TET C58 104 1.049 2.817 -0.486 - 3TET C59 105 1.073 2.945 -0.457 - 3TET C60 106 1.187 2.982 -0.384 - 3TET C61 107 1.272 2.879 -0.337 - 3TET C62 108 1.236 2.742 -0.364 - 3TET C63 109 1.397 2.906 -0.263 - 3TET N3 110 1.395 3.035 -0.190 - 3TET C64 111 1.502 2.930 -0.367 - 3TET C65 112 1.414 2.400 -0.469 - 3TET C66 113 1.554 2.418 -0.485 - 3TET H39 114 1.534 2.698 -0.676 - 3TET H40 115 1.292 2.643 -0.656 - 3TET H41 116 0.898 2.616 -0.374 - 3TET H42 117 0.593 2.292 -0.412 - 3TET H43 118 0.721 2.241 -0.311 - 3TET H44 119 0.733 2.205 -0.491 - 3TET H45 120 0.950 2.211 -0.526 - 3TET H46 121 1.180 2.253 -0.553 - 3TET H47 122 0.956 2.797 -0.540 - 3TET H48 123 1.021 3.028 -0.503 - 3TET H49 124 1.214 3.086 -0.364 - 3TET H50 125 1.293 2.658 -0.324 - 3TET H51 126 1.415 2.819 -0.200 - 3TET H52 127 1.390 3.118 -0.249 - 3TET H53 128 1.520 2.838 -0.424 - 3TET H54 129 1.601 2.941 -0.320 - 3TET H55 130 1.489 3.013 -0.435 - 3TET H56 131 1.384 2.317 -0.406 - 3TET H57 132 1.631 2.350 -0.451 - 4TET C67 133 1.435 3.060 -0.063 - 4TET O7 134 1.484 2.965 0.000 - 4TET C68 135 1.423 3.193 -0.004 - 4TET C69 136 1.351 3.300 -0.062 - 4TET C70 137 1.347 3.423 -0.003 - 4TET C71 138 1.416 3.446 0.123 - 4TET C72 139 1.417 3.581 0.181 - 4TET C73 140 1.438 3.706 0.109 - 4TET C74 141 1.434 3.829 0.180 - 4TET C75 142 1.404 3.835 0.316 - 4TET O8 143 1.402 3.960 0.378 - 4TET C76 144 1.394 3.977 0.519 - 4TET C77 145 1.392 3.716 0.383 - 4TET C78 146 1.398 3.593 0.320 - 4TET C79 147 1.456 3.715 -0.038 - 4TET C80 148 1.388 3.817 -0.109 - 4TET C81 149 1.394 3.825 -0.247 - 4TET C82 150 1.480 3.738 -0.317 - 4TET C83 151 1.543 3.632 -0.248 - 4TET C84 152 1.534 3.622 -0.108 - 4TET C85 153 1.622 3.530 -0.330 - 4TET N4 154 1.556 3.404 -0.305 - 4TET C86 155 1.771 3.537 -0.287 - 4TET C87 156 1.487 3.342 0.182 - 4TET C88 157 1.489 3.219 0.120 - 4TET H58 158 1.291 3.294 -0.152 - 4TET H59 159 1.278 3.496 -0.046 - 4TET H60 160 1.447 3.926 0.134 - 4TET H61 161 1.449 3.905 0.580 - 4TET H62 162 1.287 3.981 0.543 - 4TET H63 163 1.428 4.077 0.546 - 4TET H64 164 1.371 3.722 0.490 - 4TET H65 165 1.385 3.508 0.388 - 4TET H66 166 1.325 3.889 -0.055 - 4TET H67 167 1.340 3.898 -0.305 - 4TET H68 168 1.498 3.748 -0.423 - 4TET H69 169 1.586 3.545 -0.055 - 4TET H70 170 1.627 3.559 -0.435 - 4TET H71 171 1.548 3.363 -0.211 - 4TET H72 172 1.804 3.641 -0.298 - 4TET H73 173 1.835 3.471 -0.346 - 4TET H74 174 1.799 3.507 -0.185 - 4TET H75 175 1.540 3.356 0.276 - 4TET H76 176 1.541 3.135 0.166 - 5CAP C89 177 1.092 2.401 -0.112 - 5CAP O9 178 1.097 2.542 -0.082 - 5CAP H77 179 1.142 2.378 -0.206 - 5CAP H78 180 0.993 2.359 -0.132 - 5CAP H79 181 1.138 2.346 -0.029 - 6CAP C90 182 1.352 3.487 -0.712 - 6CAP C91 183 1.365 3.377 -0.616 - 6CAP C92 184 1.478 3.284 -0.664 - 6CAP C93 185 1.229 3.306 -0.602 - 6CAP O10 186 1.405 3.444 -0.489 - 6CAP C94 187 1.457 3.368 -0.395 - 6CAP O11 188 1.418 3.253 -0.365 - 6CAP H80 189 1.453 3.529 -0.724 - 6CAP H81 190 1.292 3.571 -0.678 - 6CAP H82 191 1.325 3.443 -0.809 - 6CAP H83 192 1.497 3.200 -0.596 - 6CAP H84 193 1.574 3.332 -0.684 - 6CAP H85 194 1.448 3.246 -0.764 - 6CAP H86 195 1.212 3.236 -0.686 - 6CAP H87 196 1.223 3.245 -0.511 - 6CAP H88 197 1.143 3.372 -0.603 - 4.31974 4.31974 4.31974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 233400.0 - 197 - 1TET C1 1 1.077 2.988 0.098 - 1TET O1 2 1.144 3.090 0.122 - 1TET C2 3 1.071 2.884 0.207 - 1TET C3 4 0.967 2.784 0.212 - 1TET C4 5 0.973 2.686 0.311 - 1TET C5 6 1.070 2.686 0.410 - 1TET C6 7 1.061 2.589 0.521 - 1TET C7 8 1.036 2.448 0.502 - 1TET C8 9 1.001 2.369 0.616 - 1TET C9 10 1.014 2.412 0.748 - 1TET O2 11 0.967 2.332 0.844 - 1TET C10 12 0.940 2.388 0.970 - 1TET C11 13 1.056 2.546 0.760 - 1TET C12 14 1.068 2.633 0.650 - 1TET C13 15 1.030 2.391 0.366 - 1TET C14 16 0.928 2.306 0.331 - 1TET C15 17 0.911 2.254 0.200 - 1TET C16 18 1.002 2.285 0.099 - 1TET C17 19 1.111 2.368 0.129 - 1TET C18 20 1.124 2.414 0.265 - 1TET C19 21 1.213 2.408 0.023 - 1TET N1 22 1.347 2.374 0.068 - 1TET C20 23 1.197 2.555 -0.006 - 1TET C21 24 1.168 2.781 0.406 - 1TET C22 25 1.171 2.876 0.304 - 1TET H1 26 0.884 2.771 0.144 - 1TET H2 27 0.897 2.607 0.308 - 1TET H3 28 0.973 2.268 0.587 - 1TET H4 29 0.874 2.473 0.962 - 1TET H5 30 1.031 2.414 1.025 - 1TET H6 31 0.893 2.309 1.030 - 1TET H7 32 1.062 2.587 0.861 - 1TET H8 33 1.085 2.738 0.672 - 1TET H9 34 0.849 2.293 0.405 - 1TET H10 35 0.828 2.191 0.169 - 1TET H11 36 0.992 2.243 0.000 - 1TET H12 37 1.208 2.483 0.280 - 1TET H13 38 1.195 2.352 -0.068 - 1TET H14 39 1.366 2.350 0.166 - 1TET H15 40 1.229 2.614 0.080 - 1TET H16 41 1.096 2.589 -0.030 - 1TET H17 42 1.267 2.587 -0.084 - 1TET H18 43 1.241 2.780 0.485 - 1TET H19 44 1.254 2.946 0.314 - 2TET C23 45 1.458 2.368 -0.014 - 2TET O3 46 1.443 2.349 -0.137 - 2TET C24 47 1.597 2.366 0.043 - 2TET C25 48 1.622 2.377 0.183 - 2TET C26 49 1.748 2.381 0.237 - 2TET C27 50 1.864 2.376 0.158 - 2TET C28 51 2.004 2.378 0.208 - 2TET C29 52 2.044 2.439 0.334 - 2TET C30 53 2.175 2.423 0.384 - 2TET C31 54 2.274 2.358 0.306 - 2TET O4 55 2.404 2.348 0.345 - 2TET C32 56 2.458 2.430 0.448 - 2TET C33 57 2.237 2.300 0.183 - 2TET C34 58 2.107 2.311 0.136 - 2TET C35 59 1.952 2.520 0.419 - 2TET C36 60 1.927 2.493 0.552 - 2TET C37 61 1.838 2.565 0.625 - 2TET C38 62 1.765 2.668 0.566 - 2TET C39 63 1.788 2.705 0.430 - 2TET C40 64 1.882 2.622 0.362 - 2TET C41 65 1.713 2.816 0.366 - 2TET N2 66 1.655 2.774 0.242 - 2TET C42 67 1.815 2.925 0.337 - 2TET C43 68 1.841 2.363 0.020 - 2TET C44 69 1.713 2.355 -0.036 - 2TET H20 70 1.539 2.370 0.253 - 2TET H21 71 1.752 2.378 0.346 - 2TET H22 72 2.195 2.467 0.482 - 2TET H23 73 2.402 2.405 0.540 - 2TET H24 74 2.436 2.534 0.425 - 2TET H25 75 2.565 2.409 0.456 - 2TET H26 76 2.311 2.244 0.126 - 2TET H27 77 2.084 2.252 0.048 - 2TET H28 78 1.980 2.410 0.597 - 2TET H29 79 1.829 2.541 0.731 - 2TET H30 80 1.693 2.718 0.629 - 2TET H31 81 1.905 2.641 0.258 - 2TET H32 82 1.636 2.857 0.431 - 2TET H33 83 1.706 2.700 0.194 - 2TET H34 84 1.776 3.003 0.269 - 2TET H35 85 1.908 2.890 0.292 - 2TET H36 86 1.848 2.977 0.428 - 2TET H37 87 1.924 2.363 -0.051 - 2TET H38 88 1.698 2.346 -0.144 - 3TET C45 89 1.553 2.844 0.179 - 3TET O5 90 1.509 2.945 0.236 - 3TET C46 91 1.505 2.809 0.043 - 3TET C47 92 1.397 2.874 -0.013 - 3TET C48 93 1.352 2.848 -0.141 - 3TET C49 94 1.418 2.755 -0.221 - 3TET C50 95 1.377 2.725 -0.362 - 3TET C51 96 1.339 2.827 -0.458 - 3TET C52 97 1.282 2.792 -0.578 - 3TET C53 98 1.267 2.660 -0.608 - 3TET O6 99 1.223 2.630 -0.736 - 3TET C54 100 1.204 2.495 -0.772 - 3TET C55 101 1.310 2.559 -0.524 - 3TET C56 102 1.366 2.594 -0.399 - 3TET C57 103 1.374 2.967 -0.442 - 3TET C58 104 1.502 2.999 -0.389 - 3TET C59 105 1.542 3.132 -0.379 - 3TET C60 106 1.457 3.230 -0.420 - 3TET C61 107 1.324 3.202 -0.462 - 3TET C62 108 1.284 3.068 -0.473 - 3TET C63 109 1.224 3.314 -0.482 - 3TET N3 110 1.288 3.424 -0.555 - 3TET C64 111 1.173 3.359 -0.348 - 3TET C65 112 1.523 2.681 -0.160 - 3TET C66 113 1.567 2.711 -0.032 - 3TET H39 114 1.343 2.949 0.044 - 3TET H40 115 1.273 2.906 -0.185 - 3TET H41 116 1.260 2.865 -0.656 - 3TET H42 117 1.302 2.453 -0.794 - 3TET H43 118 1.137 2.485 -0.859 - 3TET H44 119 1.161 2.428 -0.697 - 3TET H45 120 1.315 2.454 -0.551 - 3TET H46 121 1.406 2.518 -0.332 - 3TET H47 122 1.565 2.914 -0.361 - 3TET H48 123 1.643 3.155 -0.346 - 3TET H49 124 1.494 3.332 -0.415 - 3TET H50 125 1.180 3.051 -0.500 - 3TET H51 126 1.134 3.277 -0.533 - 3TET H52 127 1.368 3.469 -0.512 - 3TET H53 128 1.098 3.291 -0.308 - 3TET H54 129 1.115 3.451 -0.359 - 3TET H55 130 1.255 3.370 -0.276 - 3TET H56 131 1.581 2.611 -0.218 - 3TET H57 132 1.655 2.661 0.007 - 4TET C67 133 1.238 3.477 -0.678 - 4TET O7 134 1.140 3.424 -0.731 - 4TET C68 135 1.324 3.580 -0.744 - 4TET C69 136 1.262 3.674 -0.833 - 4TET C70 137 1.340 3.777 -0.888 - 4TET C71 138 1.476 3.783 -0.871 - 4TET C72 139 1.556 3.885 -0.941 - 4TET C73 140 1.651 3.965 -0.878 - 4TET C74 141 1.730 4.048 -0.964 - 4TET C75 142 1.719 4.053 -1.106 - 4TET O8 143 1.795 4.137 -1.188 - 4TET C76 144 1.922 4.183 -1.137 - 4TET C77 145 1.625 3.969 -1.160 - 4TET C78 146 1.545 3.885 -1.080 - 4TET C79 147 1.675 3.981 -0.732 - 4TET C80 148 1.803 3.993 -0.678 - 4TET C81 149 1.822 4.009 -0.537 - 4TET C82 150 1.714 3.999 -0.452 - 4TET C83 151 1.585 3.985 -0.504 - 4TET C84 152 1.566 3.978 -0.643 - 4TET C85 153 1.468 3.968 -0.413 - 4TET N4 154 1.430 3.825 -0.431 - 4TET C86 155 1.350 4.066 -0.448 - 4TET C87 156 1.538 3.693 -0.784 - 4TET C88 157 1.465 3.589 -0.720 - 4TET H58 158 1.155 3.672 -0.850 - 4TET H59 159 1.295 3.852 -0.953 - 4TET H60 160 1.800 4.118 -0.920 - 4TET H61 161 1.984 4.096 -1.118 - 4TET H62 162 1.911 4.244 -1.046 - 4TET H63 163 1.973 4.243 -1.212 - 4TET H64 164 1.626 3.960 -1.269 - 4TET H65 165 1.473 3.820 -1.129 - 4TET H66 166 1.889 3.989 -0.745 - 4TET H67 167 1.923 4.016 -0.499 - 4TET H68 168 1.742 4.005 -0.348 - 4TET H69 169 1.469 3.968 -0.689 - 4TET H70 170 1.499 3.982 -0.309 - 4TET H71 171 1.386 3.802 -0.520 - 4TET H72 172 1.387 4.168 -0.455 - 4TET H73 173 1.263 4.069 -0.382 - 4TET H74 174 1.309 4.037 -0.545 - 4TET H75 175 1.643 3.709 -0.764 - 4TET H76 176 1.510 3.511 -0.660 - 5CAP C89 177 0.990 3.071 -0.100 - 5CAP O9 178 1.009 2.960 -0.014 - 5CAP H77 179 0.908 3.052 -0.170 - 5CAP H78 180 1.081 3.085 -0.160 - 5CAP H79 181 0.962 3.163 -0.047 - 6CAP C90 182 1.672 3.556 -0.212 - 6CAP C91 183 1.577 3.651 -0.154 - 6CAP C92 184 1.640 3.729 -0.040 - 6CAP C93 185 1.451 3.583 -0.096 - 6CAP O10 186 1.538 3.757 -0.248 - 6CAP C94 187 1.470 3.724 -0.357 - 6CAP O11 188 1.446 3.615 -0.396 - 6CAP H80 189 1.734 3.505 -0.137 - 6CAP H81 190 1.750 3.604 -0.273 - 6CAP H82 191 1.620 3.480 -0.270 - 6CAP H83 192 1.673 3.656 0.035 - 6CAP H84 193 1.566 3.797 0.008 - 6CAP H85 194 1.728 3.784 -0.071 - 6CAP H86 195 1.468 3.542 0.003 - 6CAP H87 196 1.369 3.656 -0.092 - 6CAP H88 197 1.415 3.506 -0.164 - 4.33272 4.33272 4.33272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 233800.0 - 197 - 1TET C1 1 1.902 3.251 0.709 - 1TET O1 2 1.992 3.189 0.758 - 1TET C2 3 1.763 3.204 0.739 - 1TET C3 4 1.745 3.139 0.855 - 1TET C4 5 1.623 3.078 0.887 - 1TET C5 6 1.513 3.100 0.801 - 1TET C6 7 1.375 3.052 0.829 - 1TET C7 8 1.299 2.979 0.738 - 1TET C8 9 1.170 2.929 0.776 - 1TET C9 10 1.111 2.965 0.899 - 1TET O2 11 0.984 2.917 0.937 - 1TET C10 12 0.941 2.925 1.073 - 1TET C11 13 1.193 3.046 0.981 - 1TET C12 14 1.318 3.084 0.952 - 1TET C13 15 1.349 2.932 0.608 - 1TET C14 16 1.471 2.870 0.596 - 1TET C15 17 1.521 2.828 0.473 - 1TET C16 18 1.445 2.841 0.355 - 1TET C17 19 1.311 2.888 0.369 - 1TET C18 20 1.266 2.939 0.495 - 1TET C19 21 1.210 2.893 0.252 - 1TET N1 22 1.260 2.808 0.139 - 1TET C20 23 1.173 3.037 0.209 - 1TET C21 24 1.532 3.169 0.681 - 1TET C22 25 1.659 3.222 0.648 - 1TET H1 26 1.818 3.138 0.935 - 1TET H2 27 1.605 3.026 0.982 - 1TET H3 28 1.121 2.856 0.712 - 1TET H4 29 0.847 2.870 1.086 - 1TET H5 30 0.911 3.028 1.098 - 1TET H6 31 1.014 2.886 1.144 - 1TET H7 32 1.154 3.080 1.075 - 1TET H8 33 1.377 3.149 1.016 - 1TET H9 34 1.529 2.869 0.686 - 1TET H10 35 1.619 2.781 0.461 - 1TET H11 36 1.484 2.807 0.260 - 1TET H12 37 1.165 2.980 0.503 - 1TET H13 38 1.115 2.852 0.285 - 1TET H14 39 1.342 2.836 0.083 - 1TET H15 40 1.261 3.091 0.173 - 1TET H16 41 1.127 3.090 0.293 - 1TET H17 42 1.098 3.019 0.130 - 1TET H18 43 1.444 3.180 0.620 - 1TET H19 44 1.674 3.277 0.555 - 2TET C23 45 1.185 2.702 0.086 - 2TET O3 46 1.075 2.680 0.132 - 2TET C24 47 1.244 2.613 -0.018 - 2TET C25 48 1.169 2.504 -0.060 - 2TET C26 49 1.222 2.423 -0.161 - 2TET C27 50 1.357 2.435 -0.207 - 2TET C28 51 1.406 2.341 -0.312 - 2TET C29 52 1.541 2.289 -0.311 - 2TET C30 53 1.578 2.207 -0.416 - 2TET C31 54 1.503 2.188 -0.524 - 2TET O4 55 1.559 2.116 -0.626 - 2TET C32 56 1.493 2.120 -0.749 - 2TET C33 57 1.370 2.232 -0.524 - 2TET C34 58 1.317 2.303 -0.418 - 2TET C35 59 1.633 2.304 -0.195 - 2TET C36 60 1.596 2.275 -0.070 - 2TET C37 61 1.679 2.292 0.043 - 2TET C38 62 1.806 2.337 0.022 - 2TET C39 63 1.855 2.361 -0.105 - 2TET C40 64 1.766 2.352 -0.217 - 2TET C41 65 1.999 2.412 -0.121 - 2TET N2 66 2.011 2.535 -0.200 - 2TET C42 67 2.062 2.298 -0.204 - 2TET C43 68 1.430 2.536 -0.151 - 2TET C44 69 1.369 2.631 -0.065 - 2TET H20 70 1.071 2.479 -0.023 - 2TET H21 71 1.169 2.339 -0.204 - 2TET H22 72 1.673 2.154 -0.407 - 2TET H23 73 1.474 2.225 -0.774 - 2TET H24 74 1.401 2.062 -0.747 - 2TET H25 75 1.555 2.076 -0.827 - 2TET H26 76 1.298 2.208 -0.602 - 2TET H27 77 1.214 2.336 -0.420 - 2TET H28 78 1.498 2.231 -0.050 - 2TET H29 79 1.640 2.275 0.143 - 2TET H30 80 1.872 2.356 0.105 - 2TET H31 81 1.804 2.375 -0.315 - 2TET H32 82 2.046 2.424 -0.023 - 2TET H33 83 1.942 2.549 -0.274 - 2TET H34 84 2.028 2.291 -0.307 - 2TET H35 85 2.054 2.200 -0.156 - 2TET H36 86 2.171 2.312 -0.207 - 2TET H37 87 1.531 2.552 -0.185 - 2TET H38 88 1.435 2.710 -0.031 - 3TET C45 89 2.099 2.639 -0.172 - 3TET O5 90 2.167 2.624 -0.067 - 3TET C46 91 2.086 2.767 -0.242 - 3TET C47 92 2.059 2.760 -0.378 - 3TET C48 93 2.053 2.876 -0.458 - 3TET C49 94 2.079 3.003 -0.398 - 3TET C50 95 2.069 3.126 -0.482 - 3TET C51 96 1.956 3.162 -0.566 - 3TET C52 97 1.952 3.281 -0.631 - 3TET C53 98 2.053 3.381 -0.614 - 3TET O6 99 2.042 3.501 -0.676 - 3TET C54 100 2.150 3.596 -0.677 - 3TET C55 101 2.164 3.344 -0.539 - 3TET C56 102 2.170 3.219 -0.467 - 3TET C57 103 1.831 3.079 -0.571 - 3TET C58 104 1.771 3.027 -0.685 - 3TET C59 105 1.658 2.948 -0.681 - 3TET C60 106 1.596 2.920 -0.562 - 3TET C61 107 1.653 2.971 -0.445 - 3TET C62 108 1.769 3.049 -0.446 - 3TET C63 109 1.584 2.934 -0.313 - 3TET N3 110 1.510 3.050 -0.277 - 3TET C64 111 1.689 2.899 -0.209 - 3TET C65 112 2.103 3.011 -0.259 - 3TET C66 113 2.111 2.893 -0.183 - 3TET H39 114 2.036 2.668 -0.432 - 3TET H40 115 2.034 2.860 -0.563 - 3TET H41 116 1.866 3.299 -0.697 - 3TET H42 117 2.174 3.629 -0.576 - 3TET H43 118 2.121 3.687 -0.730 - 3TET H44 119 2.238 3.546 -0.720 - 3TET H45 120 2.245 3.416 -0.524 - 3TET H46 121 2.256 3.217 -0.401 - 3TET H47 122 1.829 3.039 -0.775 - 3TET H48 123 1.620 2.896 -0.769 - 3TET H49 124 1.503 2.864 -0.557 - 3TET H50 125 1.804 3.093 -0.353 - 3TET H51 126 1.511 2.853 -0.327 - 3TET H52 127 1.514 3.140 -0.326 - 3TET H53 128 1.754 2.816 -0.238 - 3TET H54 129 1.640 2.863 -0.117 - 3TET H55 130 1.735 2.988 -0.166 - 3TET H56 131 2.132 3.110 -0.226 - 3TET H57 132 2.140 2.894 -0.079 - 4TET C67 133 1.400 3.043 -0.186 - 4TET O7 134 1.358 2.933 -0.151 - 4TET C68 135 1.328 3.164 -0.157 - 4TET C69 136 1.395 3.287 -0.157 - 4TET C70 137 1.326 3.408 -0.135 - 4TET C71 138 1.190 3.406 -0.106 - 4TET C72 139 1.116 3.529 -0.084 - 4TET C73 140 1.116 3.640 -0.176 - 4TET C74 141 1.034 3.749 -0.134 - 4TET C75 142 0.961 3.753 -0.015 - 4TET O8 143 0.879 3.863 -0.001 - 4TET C76 144 0.836 3.904 0.129 - 4TET C77 145 0.975 3.649 0.075 - 4TET C78 146 1.049 3.537 0.037 - 4TET C79 147 1.196 3.636 -0.297 - 4TET C80 148 1.279 3.747 -0.322 - 4TET C81 149 1.358 3.752 -0.435 - 4TET C82 150 1.352 3.648 -0.532 - 4TET C83 151 1.264 3.538 -0.505 - 4TET C84 152 1.197 3.533 -0.390 - 4TET C85 153 1.265 3.420 -0.607 - 4TET N4 154 1.130 3.391 -0.650 - 4TET C86 155 1.324 3.302 -0.536 - 4TET C87 156 1.122 3.284 -0.092 - 4TET C88 157 1.191 3.161 -0.116 - 4TET H58 158 1.500 3.293 -0.188 - 4TET H59 159 1.380 3.501 -0.147 - 4TET H60 160 1.031 3.830 -0.206 - 4TET H61 161 0.921 3.900 0.196 - 4TET H62 162 0.744 3.850 0.152 - 4TET H63 163 0.822 4.014 0.126 - 4TET H64 164 0.918 3.639 0.167 - 4TET H65 165 1.050 3.444 0.093 - 4TET H66 166 1.280 3.833 -0.256 - 4TET H67 167 1.437 3.826 -0.439 - 4TET H68 168 1.418 3.654 -0.619 - 4TET H69 169 1.144 3.440 -0.367 - 4TET H70 170 1.330 3.450 -0.689 - 4TET H71 171 1.055 3.425 -0.590 - 4TET H72 172 1.270 3.264 -0.450 - 4TET H73 173 1.424 3.334 -0.503 - 4TET H74 174 1.333 3.224 -0.613 - 4TET H75 175 1.016 3.272 -0.065 - 4TET H76 176 1.137 3.072 -0.086 - 5CAP C89 177 2.050 3.372 0.570 - 5CAP O9 178 1.918 3.361 0.629 - 5CAP H77 179 2.125 3.357 0.648 - 5CAP H78 180 2.065 3.470 0.524 - 5CAP H79 181 2.066 3.294 0.495 - 6CAP C90 182 0.750 3.365 -0.920 - 6CAP C91 183 0.902 3.362 -0.937 - 6CAP C92 184 0.941 3.465 -1.038 - 6CAP C93 185 0.930 3.213 -0.985 - 6CAP O10 186 0.957 3.387 -0.809 - 6CAP C94 187 1.088 3.376 -0.783 - 6CAP O11 188 1.176 3.359 -0.866 - 6CAP H80 189 0.698 3.360 -1.016 - 6CAP H81 190 0.717 3.456 -0.867 - 6CAP H82 191 0.718 3.288 -0.850 - 6CAP H83 192 0.888 3.451 -1.132 - 6CAP H84 193 1.048 3.457 -1.055 - 6CAP H85 194 0.910 3.562 -0.996 - 6CAP H86 195 0.849 3.169 -1.045 - 6CAP H87 196 1.019 3.208 -1.048 - 6CAP H88 197 0.944 3.157 -0.893 - 4.33001 4.33001 4.33001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234000.0 - 197 - 1TET C1 1 1.728 3.461 0.743 - 1TET O1 2 1.837 3.456 0.799 - 1TET C2 3 1.627 3.356 0.776 - 1TET C3 4 1.660 3.263 0.878 - 1TET C4 5 1.580 3.155 0.903 - 1TET C5 6 1.458 3.132 0.828 - 1TET C6 7 1.382 3.008 0.851 - 1TET C7 8 1.328 2.925 0.749 - 1TET C8 9 1.247 2.814 0.789 - 1TET C9 10 1.215 2.787 0.920 - 1TET O2 11 1.144 2.678 0.962 - 1TET C10 12 1.175 2.546 0.909 - 1TET C11 13 1.270 2.873 1.020 - 1TET C12 14 1.351 2.978 0.984 - 1TET C13 15 1.357 2.946 0.604 - 1TET C14 16 1.492 2.974 0.566 - 1TET C15 17 1.531 2.980 0.433 - 1TET C16 18 1.432 2.955 0.331 - 1TET C17 19 1.297 2.931 0.369 - 1TET C18 20 1.259 2.936 0.505 - 1TET C19 21 1.192 2.901 0.265 - 1TET N1 22 1.242 2.806 0.170 - 1TET C20 23 1.158 3.027 0.187 - 1TET C21 24 1.428 3.226 0.729 - 1TET C22 25 1.511 3.335 0.703 - 1TET H1 26 1.752 3.277 0.934 - 1TET H2 27 1.608 3.086 0.983 - 1TET H3 28 1.211 2.747 0.712 - 1TET H4 29 1.160 2.546 0.799 - 1TET H5 30 1.111 2.465 0.944 - 1TET H6 31 1.276 2.508 0.928 - 1TET H7 32 1.250 2.861 1.126 - 1TET H8 33 1.389 3.048 1.057 - 1TET H9 34 1.568 2.980 0.643 - 1TET H10 35 1.633 2.997 0.400 - 1TET H11 36 1.467 2.961 0.229 - 1TET H12 37 1.156 2.919 0.532 - 1TET H13 38 1.107 2.860 0.319 - 1TET H14 39 1.324 2.833 0.113 - 1TET H15 40 1.254 3.065 0.149 - 1TET H16 41 1.116 3.108 0.248 - 1TET H17 42 1.094 3.005 0.100 - 1TET H18 43 1.335 3.210 0.674 - 1TET H19 44 1.492 3.403 0.620 - 2TET C23 45 1.186 2.687 0.143 - 2TET O3 46 1.084 2.652 0.201 - 2TET C24 47 1.250 2.593 0.043 - 2TET C25 48 1.189 2.470 0.018 - 2TET C26 49 1.247 2.382 -0.073 - 2TET C27 50 1.359 2.419 -0.151 - 2TET C28 51 1.405 2.330 -0.256 - 2TET C29 52 1.537 2.282 -0.270 - 2TET C30 53 1.564 2.202 -0.384 - 2TET C31 54 1.470 2.171 -0.481 - 2TET O4 55 1.514 2.085 -0.587 - 2TET C32 56 1.434 2.073 -0.705 - 2TET C33 57 1.344 2.223 -0.469 - 2TET C34 58 1.307 2.299 -0.356 - 2TET C35 59 1.644 2.299 -0.172 - 2TET C36 60 1.611 2.272 -0.037 - 2TET C37 61 1.711 2.267 0.055 - 2TET C38 62 1.841 2.289 0.014 - 2TET C39 63 1.882 2.311 -0.116 - 2TET C40 64 1.780 2.314 -0.212 - 2TET C41 65 2.026 2.331 -0.152 - 2TET N2 66 2.046 2.441 -0.243 - 2TET C42 67 2.092 2.216 -0.219 - 2TET C43 68 1.419 2.543 -0.126 - 2TET C44 69 1.369 2.624 -0.021 - 2TET H20 70 1.093 2.453 0.067 - 2TET H21 71 1.201 2.285 -0.079 - 2TET H22 72 1.659 2.152 -0.398 - 2TET H23 73 1.374 2.163 -0.720 - 2TET H24 74 1.366 1.992 -0.677 - 2TET H25 75 1.496 2.059 -0.794 - 2TET H26 76 1.271 2.202 -0.546 - 2TET H27 77 1.205 2.332 -0.336 - 2TET H28 78 1.507 2.257 -0.009 - 2TET H29 79 1.689 2.242 0.157 - 2TET H30 80 1.911 2.290 0.098 - 2TET H31 81 1.804 2.324 -0.317 - 2TET H32 82 2.081 2.342 -0.058 - 2TET H33 83 2.041 2.417 -0.343 - 2TET H34 84 2.081 2.123 -0.161 - 2TET H35 85 2.198 2.235 -0.238 - 2TET H36 86 2.044 2.196 -0.315 - 2TET H37 87 1.509 2.565 -0.185 - 2TET H38 88 1.426 2.713 -0.001 - 3TET C45 89 2.038 2.576 -0.207 - 3TET O5 90 2.052 2.602 -0.088 - 3TET C46 91 2.018 2.674 -0.313 - 3TET C47 92 1.956 2.645 -0.437 - 3TET C48 93 1.936 2.754 -0.530 - 3TET C49 94 1.976 2.887 -0.501 - 3TET C50 95 1.957 2.990 -0.605 - 3TET C51 96 1.834 3.017 -0.666 - 3TET C52 97 1.833 3.101 -0.784 - 3TET C53 98 1.950 3.160 -0.827 - 3TET O6 99 1.962 3.236 -0.943 - 3TET C54 100 1.842 3.305 -0.996 - 3TET C55 101 2.064 3.142 -0.760 - 3TET C56 102 2.070 3.054 -0.650 - 3TET C57 103 1.706 2.957 -0.623 - 3TET C58 104 1.615 2.892 -0.713 - 3TET C59 105 1.505 2.825 -0.656 - 3TET C60 106 1.482 2.820 -0.519 - 3TET C61 107 1.564 2.891 -0.432 - 3TET C62 108 1.673 2.961 -0.484 - 3TET C63 109 1.546 2.893 -0.285 - 3TET N3 110 1.521 3.027 -0.231 - 3TET C64 111 1.669 2.839 -0.215 - 3TET C65 112 2.035 2.908 -0.377 - 3TET C66 113 2.050 2.804 -0.280 - 3TET H39 114 1.924 2.543 -0.458 - 3TET H40 115 1.884 2.734 -0.624 - 3TET H41 116 1.737 3.108 -0.833 - 3TET H42 117 1.752 3.310 -0.934 - 3TET H43 118 1.802 3.251 -1.083 - 3TET H44 119 1.857 3.406 -1.032 - 3TET H45 120 2.153 3.196 -0.789 - 3TET H46 121 2.169 3.031 -0.610 - 3TET H47 122 1.634 2.889 -0.820 - 3TET H48 123 1.445 2.761 -0.722 - 3TET H49 124 1.401 2.759 -0.482 - 3TET H50 125 1.745 3.011 -0.421 - 3TET H51 126 1.456 2.836 -0.260 - 3TET H52 127 1.563 3.102 -0.287 - 3TET H53 128 1.686 2.732 -0.214 - 3TET H54 129 1.667 2.864 -0.109 - 3TET H55 130 1.765 2.875 -0.255 - 3TET H56 131 2.054 3.010 -0.346 - 3TET H57 132 2.089 2.829 -0.183 - 4TET C67 133 1.431 3.068 -0.134 - 4TET O7 134 1.368 2.979 -0.070 - 4TET C68 135 1.399 3.212 -0.108 - 4TET C69 136 1.502 3.308 -0.130 - 4TET C70 137 1.475 3.446 -0.110 - 4TET C71 138 1.348 3.489 -0.077 - 4TET C72 139 1.326 3.631 -0.056 - 4TET C73 140 1.339 3.732 -0.158 - 4TET C74 141 1.315 3.869 -0.119 - 4TET C75 142 1.275 3.906 0.007 - 4TET O8 143 1.238 4.035 0.033 - 4TET C76 144 1.230 4.087 0.168 - 4TET C77 145 1.269 3.806 0.103 - 4TET C78 146 1.290 3.673 0.072 - 4TET C79 147 1.374 3.694 -0.296 - 4TET C80 148 1.493 3.740 -0.353 - 4TET C81 149 1.523 3.703 -0.489 - 4TET C82 150 1.448 3.609 -0.553 - 4TET C83 151 1.329 3.554 -0.495 - 4TET C84 152 1.290 3.604 -0.369 - 4TET C85 153 1.246 3.454 -0.566 - 4TET N4 154 1.107 3.490 -0.592 - 4TET C86 155 1.250 3.317 -0.480 - 4TET C87 156 1.250 3.395 -0.047 - 4TET C88 157 1.273 3.257 -0.067 - 4TET H58 158 1.601 3.281 -0.165 - 4TET H59 159 1.559 3.513 -0.120 - 4TET H60 160 1.322 3.946 -0.195 - 4TET H61 161 1.125 4.092 0.198 - 4TET H62 162 1.278 4.185 0.178 - 4TET H63 163 1.281 4.026 0.242 - 4TET H64 164 1.232 3.837 0.200 - 4TET H65 165 1.277 3.609 0.158 - 4TET H66 166 1.555 3.819 -0.313 - 4TET H67 167 1.606 3.749 -0.541 - 4TET H68 168 1.471 3.575 -0.654 - 4TET H69 169 1.198 3.576 -0.317 - 4TET H70 170 1.300 3.435 -0.659 - 4TET H71 171 1.048 3.519 -0.514 - 4TET H72 172 1.192 3.326 -0.388 - 4TET H73 173 1.354 3.291 -0.457 - 4TET H74 174 1.201 3.241 -0.542 - 4TET H75 175 1.154 3.429 -0.010 - 4TET H76 176 1.189 3.189 -0.055 - 5CAP C89 177 1.782 3.666 0.639 - 5CAP O9 178 1.692 3.557 0.654 - 5CAP H77 179 1.734 3.742 0.576 - 5CAP H78 180 1.876 3.633 0.595 - 5CAP H79 181 1.806 3.717 0.732 - 6CAP C90 182 0.705 3.604 -0.797 - 6CAP C91 183 0.849 3.555 -0.832 - 6CAP C92 184 0.924 3.686 -0.870 - 6CAP C93 185 0.842 3.467 -0.958 - 6CAP O10 186 0.911 3.501 -0.715 - 6CAP C94 187 1.045 3.470 -0.709 - 6CAP O11 188 1.115 3.436 -0.803 - 6CAP H80 189 0.670 3.687 -0.858 - 6CAP H81 190 0.705 3.631 -0.691 - 6CAP H82 191 0.633 3.523 -0.810 - 6CAP H83 192 0.947 3.733 -0.773 - 6CAP H84 193 0.857 3.750 -0.926 - 6CAP H85 194 1.016 3.663 -0.926 - 6CAP H86 195 0.942 3.444 -0.996 - 6CAP H87 196 0.797 3.371 -0.932 - 6CAP H88 197 0.785 3.518 -1.035 - 4.32077 4.32077 4.32077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234600.0 - 197 - 1TET C1 1 0.991 2.955 0.116 - 1TET O1 2 1.057 3.053 0.109 - 1TET C2 3 1.019 2.862 0.230 - 1TET C3 4 0.927 2.772 0.260 - 1TET C4 5 0.948 2.684 0.364 - 1TET C5 6 1.065 2.684 0.445 - 1TET C6 7 1.088 2.587 0.546 - 1TET C7 8 1.096 2.446 0.528 - 1TET C8 9 1.104 2.366 0.642 - 1TET C9 10 1.111 2.419 0.772 - 1TET O2 11 1.120 2.330 0.875 - 1TET C10 12 1.157 2.381 1.003 - 1TET C11 13 1.109 2.559 0.788 - 1TET C12 14 1.101 2.641 0.678 - 1TET C13 15 1.095 2.380 0.396 - 1TET C14 16 1.023 2.260 0.374 - 1TET C15 17 1.018 2.206 0.241 - 1TET C16 18 1.092 2.262 0.135 - 1TET C17 19 1.168 2.379 0.158 - 1TET C18 20 1.167 2.439 0.285 - 1TET C19 21 1.248 2.451 0.047 - 1TET N1 22 1.389 2.450 0.091 - 1TET C20 23 1.196 2.588 0.025 - 1TET C21 24 1.160 2.783 0.416 - 1TET C22 25 1.134 2.878 0.312 - 1TET H1 26 0.836 2.759 0.201 - 1TET H2 27 0.878 2.603 0.377 - 1TET H3 28 1.101 2.258 0.636 - 1TET H4 29 1.255 2.429 0.992 - 1TET H5 30 1.171 2.296 1.070 - 1TET H6 31 1.075 2.443 1.043 - 1TET H7 32 1.116 2.601 0.887 - 1TET H8 33 1.099 2.750 0.689 - 1TET H9 34 0.971 2.215 0.459 - 1TET H10 35 0.971 2.113 0.216 - 1TET H11 36 1.093 2.222 0.034 - 1TET H12 37 1.224 2.530 0.304 - 1TET H13 38 1.235 2.394 -0.045 - 1TET H14 39 1.409 2.461 0.190 - 1TET H15 40 1.088 2.584 0.008 - 1TET H16 41 1.244 2.635 -0.060 - 1TET H17 42 1.223 2.655 0.108 - 1TET H18 43 1.251 2.794 0.474 - 1TET H19 44 1.202 2.960 0.287 - 2TET C23 45 1.495 2.414 0.018 - 2TET O3 46 1.480 2.391 -0.105 - 2TET C24 47 1.628 2.410 0.071 - 2TET C25 48 1.638 2.373 0.207 - 2TET C26 49 1.757 2.372 0.268 - 2TET C27 50 1.871 2.407 0.200 - 2TET C28 51 2.003 2.399 0.270 - 2TET C29 52 2.024 2.456 0.397 - 2TET C30 53 2.146 2.434 0.455 - 2TET C31 54 2.246 2.354 0.399 - 2TET O4 55 2.360 2.336 0.471 - 2TET C32 56 2.426 2.212 0.464 - 2TET C33 57 2.228 2.304 0.268 - 2TET C34 58 2.106 2.330 0.206 - 2TET C35 59 1.922 2.547 0.462 - 2TET C36 60 1.888 2.534 0.600 - 2TET C37 61 1.796 2.617 0.661 - 2TET C38 62 1.734 2.720 0.589 - 2TET C39 63 1.766 2.741 0.455 - 2TET C40 64 1.858 2.649 0.394 - 2TET C41 65 1.710 2.855 0.369 - 2TET N2 66 1.646 2.794 0.254 - 2TET C42 67 1.808 2.948 0.321 - 2TET C43 68 1.865 2.443 0.064 - 2TET C44 69 1.745 2.447 0.004 - 2TET H20 70 1.550 2.346 0.266 - 2TET H21 71 1.759 2.344 0.373 - 2TET H22 72 2.181 2.483 0.546 - 2TET H23 73 2.357 2.129 0.487 - 2TET H24 74 2.509 2.203 0.535 - 2TET H25 75 2.470 2.201 0.364 - 2TET H26 76 2.306 2.251 0.215 - 2TET H27 77 2.092 2.285 0.107 - 2TET H28 78 1.932 2.451 0.656 - 2TET H29 79 1.772 2.595 0.765 - 2TET H30 80 1.659 2.776 0.643 - 2TET H31 81 1.896 2.674 0.296 - 2TET H32 82 1.628 2.906 0.422 - 2TET H33 83 1.708 2.729 0.208 - 2TET H34 84 1.754 3.033 0.279 - 2TET H35 85 1.862 2.905 0.236 - 2TET H36 86 1.872 2.983 0.402 - 2TET H37 87 1.950 2.473 0.004 - 2TET H38 88 1.728 2.477 -0.099 - 3TET C45 89 1.544 2.849 0.177 - 3TET O5 90 1.484 2.942 0.221 - 3TET C46 91 1.536 2.818 0.034 - 3TET C47 92 1.427 2.861 -0.046 - 3TET C48 93 1.417 2.831 -0.184 - 3TET C49 94 1.514 2.759 -0.246 - 3TET C50 95 1.500 2.722 -0.390 - 3TET C51 96 1.446 2.816 -0.485 - 3TET C52 97 1.419 2.779 -0.615 - 3TET C53 98 1.454 2.655 -0.661 - 3TET O6 99 1.444 2.610 -0.787 - 3TET C54 100 1.320 2.658 -0.854 - 3TET C55 101 1.518 2.568 -0.571 - 3TET C56 102 1.538 2.600 -0.438 - 3TET C57 103 1.448 2.966 -0.462 - 3TET C58 104 1.561 3.025 -0.413 - 3TET C59 105 1.557 3.161 -0.378 - 3TET C60 106 1.448 3.240 -0.398 - 3TET C61 107 1.331 3.186 -0.459 - 3TET C62 108 1.329 3.042 -0.480 - 3TET C63 109 1.219 3.283 -0.486 - 3TET N3 110 1.264 3.403 -0.553 - 3TET C64 111 1.154 3.320 -0.357 - 3TET C65 112 1.620 2.711 -0.167 - 3TET C66 113 1.635 2.745 -0.031 - 3TET H39 114 1.346 2.922 -0.006 - 3TET H40 115 1.326 2.862 -0.235 - 3TET H41 116 1.390 2.856 -0.686 - 3TET H42 117 1.335 2.763 -0.879 - 3TET H43 118 1.233 2.639 -0.789 - 3TET H44 119 1.304 2.603 -0.948 - 3TET H45 120 1.554 2.472 -0.610 - 3TET H46 121 1.585 2.524 -0.377 - 3TET H47 122 1.651 2.965 -0.406 - 3TET H48 123 1.651 3.196 -0.335 - 3TET H49 124 1.453 3.344 -0.365 - 3TET H50 125 1.236 3.000 -0.516 - 3TET H51 126 1.144 3.230 -0.546 - 3TET H52 127 1.293 3.483 -0.496 - 3TET H53 128 1.072 3.390 -0.379 - 3TET H54 129 1.223 3.360 -0.283 - 3TET H55 130 1.108 3.228 -0.317 - 3TET H56 131 1.702 2.662 -0.219 - 3TET H57 132 1.714 2.713 0.036 - 4TET C67 133 1.264 3.416 -0.693 - 4TET O7 134 1.229 3.319 -0.759 - 4TET C68 135 1.346 3.524 -0.761 - 4TET C69 136 1.292 3.586 -0.872 - 4TET C70 137 1.368 3.678 -0.946 - 4TET C71 138 1.496 3.718 -0.900 - 4TET C72 139 1.574 3.809 -0.983 - 4TET C73 140 1.633 3.928 -0.933 - 4TET C74 141 1.707 4.005 -1.023 - 4TET C75 142 1.731 3.968 -1.157 - 4TET O8 143 1.810 4.037 -1.245 - 4TET C76 144 1.881 4.148 -1.212 - 4TET C77 145 1.669 3.855 -1.203 - 4TET C78 146 1.596 3.776 -1.118 - 4TET C79 147 1.632 3.970 -0.791 - 4TET C80 148 1.740 4.025 -0.721 - 4TET C81 149 1.732 4.043 -0.580 - 4TET C82 150 1.630 4.005 -0.506 - 4TET C83 151 1.513 3.973 -0.570 - 4TET C84 152 1.514 3.958 -0.712 - 4TET C85 153 1.384 3.957 -0.492 - 4TET N4 154 1.350 3.819 -0.477 - 4TET C86 155 1.262 4.025 -0.563 - 4TET C87 156 1.545 3.660 -0.777 - 4TET C88 157 1.471 3.569 -0.705 - 4TET H58 158 1.203 3.544 -0.917 - 4TET H59 159 1.325 3.719 -1.038 - 4TET H60 160 1.748 4.100 -0.990 - 4TET H61 161 1.963 4.156 -1.285 - 4TET H62 162 1.924 4.152 -1.111 - 4TET H63 163 1.805 4.225 -1.219 - 4TET H64 164 1.684 3.818 -1.304 - 4TET H65 165 1.554 3.685 -1.161 - 4TET H66 166 1.836 4.040 -0.769 - 4TET H67 167 1.816 4.086 -0.526 - 4TET H68 168 1.626 4.016 -0.398 - 4TET H69 169 1.421 3.925 -0.758 - 4TET H70 170 1.391 4.004 -0.394 - 4TET H71 171 1.373 3.763 -0.559 - 4TET H72 172 1.290 4.128 -0.586 - 4TET H73 173 1.179 4.018 -0.492 - 4TET H74 174 1.234 3.968 -0.652 - 4TET H75 175 1.646 3.680 -0.744 - 4TET H76 176 1.523 3.527 -0.621 - 5CAP C89 177 0.853 3.034 -0.062 - 5CAP O9 178 0.890 2.927 0.028 - 5CAP H77 179 0.942 3.085 -0.101 - 5CAP H78 180 0.786 3.110 -0.022 - 5CAP H79 181 0.804 2.984 -0.146 - 6CAP C90 182 1.498 3.608 -0.128 - 6CAP C91 183 1.399 3.721 -0.136 - 6CAP C92 184 1.435 3.814 -0.016 - 6CAP C93 185 1.257 3.674 -0.109 - 6CAP O10 186 1.424 3.798 -0.252 - 6CAP C94 187 1.370 3.746 -0.365 - 6CAP O11 188 1.341 3.629 -0.386 - 6CAP H80 189 1.595 3.651 -0.156 - 6CAP H81 190 1.479 3.521 -0.191 - 6CAP H82 191 1.495 3.565 -0.028 - 6CAP H83 192 1.424 3.763 0.081 - 6CAP H84 193 1.370 3.902 -0.019 - 6CAP H85 194 1.539 3.847 -0.027 - 6CAP H86 195 1.189 3.756 -0.128 - 6CAP H87 196 1.234 3.592 -0.178 - 6CAP H88 197 1.240 3.639 -0.007 - 4.31230 4.31230 4.31230 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 235400.0 - 197 - 1TET C1 1 1.126 3.034 0.102 - 1TET O1 2 1.223 3.104 0.069 - 1TET C2 3 1.142 2.950 0.223 - 1TET C3 4 1.044 2.853 0.238 - 1TET C4 5 1.053 2.767 0.351 - 1TET C5 6 1.159 2.772 0.442 - 1TET C6 7 1.166 2.683 0.558 - 1TET C7 8 1.141 2.545 0.548 - 1TET C8 9 1.145 2.464 0.666 - 1TET C9 10 1.169 2.522 0.792 - 1TET O2 11 1.155 2.439 0.903 - 1TET C10 12 1.255 2.449 1.008 - 1TET C11 13 1.188 2.660 0.804 - 1TET C12 14 1.185 2.744 0.684 - 1TET C13 15 1.110 2.470 0.425 - 1TET C14 16 1.001 2.380 0.425 - 1TET C15 17 0.966 2.306 0.307 - 1TET C16 18 1.043 2.325 0.183 - 1TET C17 19 1.147 2.422 0.190 - 1TET C18 20 1.180 2.492 0.307 - 1TET C19 21 1.220 2.457 0.060 - 1TET N1 22 1.361 2.450 0.094 - 1TET C20 23 1.176 2.589 -0.002 - 1TET C21 24 1.256 2.869 0.421 - 1TET C22 25 1.247 2.960 0.308 - 1TET H1 26 0.959 2.842 0.172 - 1TET H2 27 0.974 2.693 0.358 - 1TET H3 28 1.117 2.360 0.655 - 1TET H4 29 1.314 2.357 1.015 - 1TET H5 30 1.200 2.467 1.101 - 1TET H6 31 1.327 2.528 0.988 - 1TET H7 32 1.209 2.703 0.901 - 1TET H8 33 1.208 2.850 0.693 - 1TET H9 34 0.933 2.362 0.508 - 1TET H10 35 0.880 2.241 0.305 - 1TET H11 36 1.019 2.270 0.093 - 1TET H12 37 1.263 2.561 0.293 - 1TET H13 38 1.204 2.377 -0.012 - 1TET H14 39 1.392 2.466 0.189 - 1TET H15 40 1.066 2.595 -0.010 - 1TET H16 41 1.227 2.604 -0.097 - 1TET H17 42 1.199 2.674 0.064 - 1TET H18 43 1.340 2.883 0.489 - 1TET H19 44 1.316 3.042 0.291 - 2TET C23 45 1.451 2.389 0.011 - 2TET O3 46 1.423 2.371 -0.106 - 2TET C24 47 1.584 2.352 0.061 - 2TET C25 48 1.607 2.338 0.195 - 2TET C26 49 1.736 2.290 0.241 - 2TET C27 50 1.837 2.258 0.148 - 2TET C28 51 1.962 2.208 0.197 - 2TET C29 52 2.030 2.260 0.313 - 2TET C30 53 2.153 2.203 0.346 - 2TET C31 54 2.211 2.096 0.282 - 2TET O4 55 2.338 2.044 0.321 - 2TET C32 56 2.425 2.000 0.213 - 2TET C33 57 2.144 2.041 0.176 - 2TET C34 58 2.023 2.096 0.135 - 2TET C35 59 1.990 2.383 0.384 - 2TET C36 60 1.986 2.377 0.519 - 2TET C37 61 1.960 2.493 0.598 - 2TET C38 62 1.915 2.610 0.537 - 2TET C39 63 1.919 2.624 0.396 - 2TET C40 64 1.951 2.502 0.319 - 2TET C41 65 1.894 2.755 0.329 - 2TET N2 66 1.786 2.736 0.231 - 2TET C42 67 2.024 2.804 0.263 - 2TET C43 68 1.813 2.278 0.013 - 2TET C44 69 1.689 2.327 -0.029 - 2TET H20 70 1.537 2.364 0.273 - 2TET H21 71 1.752 2.277 0.346 - 2TET H22 72 2.203 2.241 0.435 - 2TET H23 73 2.397 1.900 0.179 - 2TET H24 74 2.528 1.996 0.249 - 2TET H25 75 2.419 2.065 0.125 - 2TET H26 76 2.172 1.951 0.123 - 2TET H27 77 1.961 2.059 0.055 - 2TET H28 78 1.997 2.282 0.571 - 2TET H29 79 1.964 2.484 0.706 - 2TET H30 80 1.878 2.692 0.598 - 2TET H31 81 1.953 2.507 0.211 - 2TET H32 82 1.863 2.824 0.408 - 2TET H33 83 1.815 2.672 0.157 - 2TET H34 84 2.112 2.799 0.328 - 2TET H35 85 2.006 2.905 0.224 - 2TET H36 86 2.045 2.744 0.174 - 2TET H37 87 1.885 2.255 -0.064 - 2TET H38 88 1.674 2.340 -0.136 - 3TET C45 89 1.689 2.831 0.200 - 3TET O5 90 1.673 2.928 0.274 - 3TET C46 91 1.615 2.812 0.072 - 3TET C47 92 1.498 2.884 0.051 - 3TET C48 93 1.423 2.858 -0.068 - 3TET C49 94 1.458 2.765 -0.165 - 3TET C50 95 1.391 2.749 -0.297 - 3TET C51 96 1.373 2.859 -0.390 - 3TET C52 97 1.320 2.838 -0.515 - 3TET C53 98 1.286 2.710 -0.561 - 3TET O6 99 1.230 2.707 -0.693 - 3TET C54 100 1.185 2.584 -0.754 - 3TET C55 101 1.307 2.599 -0.475 - 3TET C56 102 1.356 2.621 -0.349 - 3TET C57 103 1.404 3.003 -0.367 - 3TET C58 104 1.542 3.033 -0.342 - 3TET C59 105 1.587 3.170 -0.320 - 3TET C60 106 1.488 3.267 -0.310 - 3TET C61 107 1.347 3.235 -0.332 - 3TET C62 108 1.310 3.104 -0.367 - 3TET C63 109 1.238 3.344 -0.330 - 3TET N3 110 1.253 3.442 -0.433 - 3TET C64 111 1.233 3.412 -0.195 - 3TET C65 112 1.570 2.690 -0.139 - 3TET C66 113 1.647 2.716 -0.022 - 3TET H39 114 1.471 2.961 0.123 - 3TET H40 115 1.332 2.917 -0.079 - 3TET H41 116 1.302 2.921 -0.583 - 3TET H42 117 1.118 2.596 -0.839 - 3TET H43 118 1.147 2.517 -0.675 - 3TET H44 119 1.277 2.536 -0.790 - 3TET H45 120 1.283 2.502 -0.516 - 3TET H46 121 1.370 2.543 -0.274 - 3TET H47 122 1.619 2.956 -0.342 - 3TET H48 123 1.689 3.197 -0.292 - 3TET H49 124 1.520 3.368 -0.287 - 3TET H50 125 1.204 3.084 -0.382 - 3TET H51 126 1.134 3.314 -0.343 - 3TET H52 127 1.333 3.503 -0.424 - 3TET H53 128 1.147 3.479 -0.185 - 3TET H54 129 1.322 3.475 -0.183 - 3TET H55 130 1.229 3.338 -0.115 - 3TET H56 131 1.614 2.626 -0.215 - 3TET H57 132 1.732 2.650 -0.007 - 4TET C67 133 1.158 3.477 -0.529 - 4TET O7 134 1.052 3.417 -0.549 - 4TET C68 135 1.195 3.587 -0.625 - 4TET C69 136 1.095 3.675 -0.669 - 4TET C70 137 1.130 3.784 -0.745 - 4TET C71 138 1.265 3.796 -0.795 - 4TET C72 139 1.276 3.909 -0.887 - 4TET C73 140 1.371 4.010 -0.868 - 4TET C74 141 1.375 4.113 -0.964 - 4TET C75 142 1.289 4.112 -1.073 - 4TET O8 143 1.310 4.210 -1.167 - 4TET C76 144 1.210 4.232 -1.266 - 4TET C77 145 1.209 4.003 -1.096 - 4TET C78 146 1.202 3.905 -1.004 - 4TET C79 147 1.459 4.027 -0.758 - 4TET C80 148 1.589 4.070 -0.776 - 4TET C81 149 1.678 4.095 -0.673 - 4TET C82 150 1.634 4.066 -0.542 - 4TET C83 151 1.506 4.015 -0.514 - 4TET C84 152 1.422 3.995 -0.623 - 4TET C85 153 1.466 3.977 -0.374 - 4TET N4 154 1.436 3.840 -0.365 - 4TET C86 155 1.340 4.052 -0.339 - 4TET C87 156 1.363 3.707 -0.750 - 4TET C88 157 1.327 3.598 -0.669 - 4TET H58 158 0.997 3.659 -0.627 - 4TET H59 159 1.060 3.861 -0.775 - 4TET H60 160 1.440 4.198 -0.945 - 4TET H61 161 1.199 4.155 -1.342 - 4TET H62 162 1.232 4.318 -1.330 - 4TET H63 163 1.116 4.247 -1.211 - 4TET H64 164 1.147 4.009 -1.185 - 4TET H65 165 1.140 3.817 -1.018 - 4TET H66 166 1.613 4.094 -0.878 - 4TET H67 167 1.777 4.128 -0.705 - 4TET H68 168 1.705 4.085 -0.463 - 4TET H69 169 1.324 3.951 -0.603 - 4TET H70 170 1.549 4.002 -0.308 - 4TET H71 171 1.340 3.812 -0.383 - 4TET H72 172 1.259 4.020 -0.406 - 4TET H73 173 1.360 4.160 -0.342 - 4TET H74 174 1.308 4.027 -0.238 - 4TET H75 175 1.465 3.709 -0.789 - 4TET H76 176 1.400 3.523 -0.641 - 5CAP C89 177 1.006 3.101 -0.090 - 5CAP O9 178 1.008 3.033 0.037 - 5CAP H77 179 1.076 3.043 -0.150 - 5CAP H78 180 1.035 3.206 -0.078 - 5CAP H79 181 0.910 3.091 -0.139 - 6CAP C90 182 1.709 3.571 -0.524 - 6CAP C91 183 1.749 3.662 -0.407 - 6CAP C92 184 1.870 3.753 -0.443 - 6CAP C93 185 1.787 3.587 -0.282 - 6CAP O10 186 1.656 3.760 -0.368 - 6CAP C94 187 1.523 3.734 -0.363 - 6CAP O11 188 1.475 3.623 -0.340 - 6CAP H80 189 1.658 3.630 -0.602 - 6CAP H81 190 1.646 3.493 -0.480 - 6CAP H82 191 1.802 3.522 -0.555 - 6CAP H83 192 1.901 3.804 -0.351 - 6CAP H84 193 1.841 3.821 -0.523 - 6CAP H85 194 1.954 3.696 -0.484 - 6CAP H86 195 1.810 3.659 -0.203 - 6CAP H87 196 1.709 3.516 -0.250 - 6CAP H88 197 1.881 3.534 -0.298 - 4.32426 4.32426 4.32426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 237200.0 - 197 - 1TET C1 1 1.637 2.490 0.573 - 1TET O1 2 1.614 2.373 0.535 - 1TET C2 3 1.640 2.514 0.722 - 1TET C3 4 1.689 2.633 0.778 - 1TET C4 5 1.701 2.651 0.914 - 1TET C5 6 1.652 2.560 1.005 - 1TET C6 7 1.676 2.588 1.153 - 1TET C7 8 1.573 2.586 1.254 - 1TET C8 9 1.604 2.636 1.383 - 1TET C9 10 1.729 2.683 1.412 - 1TET O2 11 1.760 2.722 1.546 - 1TET C10 12 1.655 2.764 1.637 - 1TET C11 13 1.827 2.667 1.317 - 1TET C12 14 1.805 2.617 1.191 - 1TET C13 15 1.440 2.535 1.224 - 1TET C14 16 1.388 2.425 1.297 - 1TET C15 17 1.260 2.385 1.267 - 1TET C16 18 1.173 2.453 1.178 - 1TET C17 19 1.221 2.556 1.103 - 1TET C18 20 1.355 2.599 1.129 - 1TET C19 21 1.126 2.625 1.004 - 1TET N1 22 1.163 2.597 0.864 - 1TET C20 23 1.115 2.771 1.025 - 1TET C21 24 1.589 2.446 0.955 - 1TET C22 25 1.589 2.423 0.817 - 1TET H1 26 1.733 2.707 0.712 - 1TET H2 27 1.752 2.743 0.940 - 1TET H3 28 1.529 2.626 1.461 - 1TET H4 29 1.698 2.798 1.731 - 1TET H5 30 1.580 2.688 1.660 - 1TET H6 31 1.602 2.847 1.587 - 1TET H7 32 1.928 2.693 1.349 - 1TET H8 33 1.896 2.610 1.132 - 1TET H9 34 1.445 2.379 1.377 - 1TET H10 35 1.237 2.293 1.319 - 1TET H11 36 1.071 2.420 1.162 - 1TET H12 37 1.397 2.681 1.072 - 1TET H13 38 1.024 2.586 1.016 - 1TET H14 39 1.263 2.598 0.845 - 1TET H15 40 1.211 2.822 1.036 - 1TET H16 41 1.065 2.792 1.119 - 1TET H17 42 1.054 2.813 0.944 - 1TET H18 43 1.554 2.370 1.025 - 1TET H19 44 1.556 2.326 0.778 - 2TET C23 45 1.078 2.563 0.764 - 2TET O3 46 0.958 2.557 0.789 - 2TET C24 47 1.113 2.512 0.630 - 2TET C25 48 1.019 2.463 0.537 - 2TET C26 49 1.059 2.415 0.409 - 2TET C27 50 1.191 2.417 0.375 - 2TET C28 51 1.240 2.374 0.241 - 2TET C29 52 1.286 2.470 0.139 - 2TET C30 53 1.348 2.418 0.025 - 2TET C31 54 1.365 2.283 -0.004 - 2TET O4 55 1.434 2.251 -0.116 - 2TET C32 56 1.496 2.121 -0.129 - 2TET C33 57 1.310 2.192 0.090 - 2TET C34 58 1.248 2.238 0.213 - 2TET C35 59 1.284 2.616 0.158 - 2TET C36 60 1.177 2.685 0.216 - 2TET C37 61 1.172 2.826 0.232 - 2TET C38 62 1.280 2.900 0.188 - 2TET C39 63 1.387 2.840 0.125 - 2TET C40 64 1.388 2.699 0.112 - 2TET C41 65 1.499 2.923 0.064 - 2TET N2 66 1.509 2.919 -0.082 - 2TET C42 67 1.638 2.878 0.103 - 2TET C43 68 1.285 2.463 0.467 - 2TET C44 69 1.248 2.511 0.592 - 2TET H20 70 0.914 2.458 0.561 - 2TET H21 71 0.992 2.381 0.331 - 2TET H22 72 1.381 2.486 -0.052 - 2TET H23 73 1.527 2.081 -0.032 - 2TET H24 74 1.584 2.122 -0.194 - 2TET H25 75 1.425 2.052 -0.175 - 2TET H26 76 1.316 2.083 0.080 - 2TET H27 77 1.222 2.161 0.285 - 2TET H28 78 1.091 2.632 0.256 - 2TET H29 79 1.088 2.880 0.276 - 2TET H30 80 1.274 3.007 0.204 - 2TET H31 81 1.469 2.644 0.064 - 2TET H32 82 1.477 3.024 0.100 - 2TET H33 83 1.511 2.829 -0.129 - 2TET H34 84 1.655 2.778 0.062 - 2TET H35 85 1.650 2.886 0.212 - 2TET H36 86 1.712 2.949 0.064 - 2TET H37 87 1.389 2.458 0.436 - 2TET H38 88 1.323 2.540 0.664 - 3TET C45 89 1.522 3.020 -0.171 - 3TET O5 90 1.536 3.133 -0.125 - 3TET C46 91 1.503 3.008 -0.314 - 3TET C47 92 1.564 3.097 -0.402 - 3TET C48 93 1.544 3.083 -0.540 - 3TET C49 94 1.478 2.970 -0.587 - 3TET C50 95 1.446 2.956 -0.734 - 3TET C51 96 1.542 2.977 -0.835 - 3TET C52 97 1.503 2.958 -0.968 - 3TET C53 98 1.376 2.907 -1.002 - 3TET O6 99 1.349 2.882 -1.132 - 3TET C54 100 1.222 2.833 -1.167 - 3TET C55 101 1.283 2.884 -0.898 - 3TET C56 102 1.317 2.914 -0.766 - 3TET C57 103 1.685 3.017 -0.810 - 3TET C58 104 1.763 2.950 -0.712 - 3TET C59 105 1.895 2.994 -0.685 - 3TET C60 106 1.952 3.104 -0.749 - 3TET C61 107 1.868 3.170 -0.843 - 3TET C62 108 1.737 3.134 -0.864 - 3TET C63 109 1.921 3.291 -0.917 - 3TET N3 110 1.845 3.409 -0.871 - 3TET C64 111 1.916 3.285 -1.069 - 3TET C65 112 1.435 2.871 -0.502 - 3TET C66 113 1.446 2.887 -0.366 - 3TET H39 114 1.622 3.179 -0.360 - 3TET H40 115 1.576 3.160 -0.609 - 3TET H41 116 1.575 2.972 -1.048 - 3TET H42 117 1.222 2.829 -1.276 - 3TET H43 118 1.136 2.894 -1.140 - 3TET H44 119 1.217 2.732 -1.125 - 3TET H45 120 1.181 2.848 -0.907 - 3TET H46 121 1.241 2.897 -0.692 - 3TET H47 122 1.719 2.865 -0.662 - 3TET H48 123 1.965 2.942 -0.620 - 3TET H49 124 2.052 3.143 -0.734 - 3TET H50 125 1.671 3.192 -0.928 - 3TET H51 126 2.020 3.306 -0.872 - 3TET H52 127 1.745 3.401 -0.887 - 3TET H53 128 1.818 3.282 -1.119 - 3TET H54 129 1.962 3.192 -1.100 - 3TET H55 130 1.971 3.370 -1.113 - 3TET H56 131 1.392 2.781 -0.545 - 3TET H57 132 1.404 2.806 -0.307 - 4TET C67 133 1.900 3.511 -0.796 - 4TET O7 134 2.020 3.522 -0.785 - 4TET C68 135 1.809 3.611 -0.742 - 4TET C69 136 1.840 3.748 -0.727 - 4TET C70 137 1.755 3.842 -0.666 - 4TET C71 138 1.630 3.800 -0.614 - 4TET C72 139 1.543 3.896 -0.546 - 4TET C73 140 1.401 3.899 -0.557 - 4TET C74 141 1.325 3.995 -0.487 - 4TET C75 142 1.388 4.085 -0.405 - 4TET O8 143 1.307 4.174 -0.344 - 4TET C76 144 1.361 4.290 -0.273 - 4TET C77 145 1.520 4.076 -0.386 - 4TET C78 146 1.602 3.991 -0.459 - 4TET C79 147 1.326 3.826 -0.654 - 4TET C80 148 1.217 3.758 -0.607 - 4TET C81 149 1.143 3.673 -0.692 - 4TET C82 150 1.185 3.657 -0.824 - 4TET C83 151 1.293 3.724 -0.876 - 4TET C84 152 1.360 3.815 -0.793 - 4TET C85 153 1.343 3.696 -1.015 - 4TET N4 154 1.467 3.621 -1.002 - 4TET C86 155 1.345 3.834 -1.092 - 4TET C87 156 1.599 3.662 -0.629 - 4TET C88 157 1.685 3.570 -0.690 - 4TET H58 158 1.932 3.789 -0.767 - 4TET H59 159 1.779 3.947 -0.651 - 4TET H60 160 1.219 3.998 -0.511 - 4TET H61 161 1.401 4.255 -0.178 - 4TET H62 162 1.290 4.372 -0.258 - 4TET H63 163 1.446 4.324 -0.333 - 4TET H64 164 1.564 4.149 -0.318 - 4TET H65 165 1.709 4.000 -0.447 - 4TET H66 166 1.190 3.759 -0.501 - 4TET H67 167 1.063 3.611 -0.652 - 4TET H68 168 1.127 3.596 -0.893 - 4TET H69 169 1.446 3.868 -0.833 - 4TET H70 170 1.269 3.628 -1.061 - 4TET H71 171 1.511 3.615 -0.911 - 4TET H72 172 1.367 3.827 -1.200 - 4TET H73 173 1.420 3.895 -1.043 - 4TET H74 174 1.254 3.893 -1.076 - 4TET H75 175 1.502 3.627 -0.597 - 4TET H76 176 1.662 3.464 -0.689 - 5CAP C89 177 1.630 2.605 0.358 - 5CAP O9 178 1.658 2.599 0.499 - 5CAP H77 179 1.556 2.684 0.344 - 5CAP H78 180 1.592 2.511 0.314 - 5CAP H79 181 1.713 2.630 0.292 - 6CAP C90 182 1.468 3.257 -1.226 - 6CAP C91 183 1.466 3.403 -1.287 - 6CAP C92 184 1.353 3.403 -1.394 - 6CAP C93 185 1.596 3.429 -1.360 - 6CAP O10 186 1.433 3.508 -1.194 - 6CAP C94 187 1.504 3.522 -1.084 - 6CAP O11 188 1.599 3.451 -1.041 - 6CAP H80 189 1.566 3.236 -1.180 - 6CAP H81 190 1.449 3.188 -1.308 - 6CAP H82 191 1.382 3.242 -1.160 - 6CAP H83 192 1.348 3.505 -1.434 - 6CAP H84 193 1.255 3.387 -1.351 - 6CAP H85 194 1.370 3.333 -1.476 - 6CAP H86 195 1.615 3.358 -1.442 - 6CAP H87 196 1.593 3.527 -1.410 - 6CAP H88 197 1.680 3.432 -1.291 - 4.33349 4.33349 4.33349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 243600.0 - 197 - 1TET C1 1 1.579 2.958 0.013 - 1TET O1 2 1.598 2.842 -0.025 - 1TET C2 3 1.452 2.996 0.078 - 1TET C3 4 1.331 2.922 0.062 - 1TET C4 5 1.217 2.967 0.127 - 1TET C5 6 1.217 3.078 0.210 - 1TET C6 7 1.092 3.099 0.289 - 1TET C7 8 1.091 3.135 0.426 - 1TET C8 9 0.971 3.154 0.490 - 1TET C9 10 0.852 3.159 0.424 - 1TET O2 11 0.743 3.209 0.490 - 1TET C10 12 0.628 3.254 0.419 - 1TET C11 13 0.850 3.121 0.287 - 1TET C12 14 0.965 3.083 0.223 - 1TET C13 15 1.211 3.141 0.517 - 1TET C14 16 1.234 3.251 0.597 - 1TET C15 17 1.341 3.249 0.695 - 1TET C16 18 1.432 3.137 0.694 - 1TET C17 19 1.410 3.026 0.602 - 1TET C18 20 1.301 3.032 0.514 - 1TET C19 21 1.497 2.902 0.607 - 1TET N1 22 1.580 2.886 0.488 - 1TET C20 23 1.418 2.773 0.648 - 1TET C21 24 1.331 3.151 0.222 - 1TET C22 25 1.446 3.110 0.158 - 1TET H1 26 1.332 2.828 0.008 - 1TET H2 27 1.126 2.908 0.123 - 1TET H3 28 0.980 3.166 0.597 - 1TET H4 29 0.565 3.315 0.484 - 1TET H5 30 0.569 3.167 0.389 - 1TET H6 31 0.648 3.313 0.329 - 1TET H7 32 0.756 3.109 0.233 - 1TET H8 33 0.960 3.043 0.123 - 1TET H9 34 1.177 3.344 0.589 - 1TET H10 35 1.354 3.338 0.756 - 1TET H11 36 1.517 3.141 0.761 - 1TET H12 37 1.276 2.951 0.447 - 1TET H13 38 1.567 2.918 0.690 - 1TET H14 39 1.548 2.910 0.394 - 1TET H15 40 1.346 2.741 0.571 - 1TET H16 41 1.357 2.786 0.738 - 1TET H17 42 1.482 2.688 0.669 - 1TET H18 43 1.336 3.240 0.282 - 1TET H19 44 1.532 3.172 0.177 - 2TET C23 45 1.710 2.844 0.503 - 2TET O3 46 1.751 2.790 0.604 - 2TET C24 47 1.799 2.844 0.390 - 2TET C25 48 1.885 2.735 0.357 - 2TET C26 49 1.967 2.747 0.249 - 2TET C27 50 1.975 2.856 0.172 - 2TET C28 51 2.061 2.869 0.058 - 2TET C29 52 2.079 2.767 -0.044 - 2TET C30 53 2.171 2.788 -0.145 - 2TET C31 54 2.250 2.905 -0.151 - 2TET O4 55 2.359 2.925 -0.234 - 2TET C32 56 2.385 2.835 -0.343 - 2TET C33 57 2.230 3.002 -0.058 - 2TET C34 58 2.139 2.986 0.045 - 2TET C35 59 2.008 2.635 -0.046 - 2TET C36 60 2.077 2.515 -0.068 - 2TET C37 61 2.033 2.388 -0.052 - 2TET C38 62 1.901 2.376 -0.020 - 2TET C39 63 1.820 2.489 0.011 - 2TET C40 64 1.878 2.616 -0.009 - 2TET C41 65 1.673 2.466 0.054 - 2TET N2 66 1.583 2.525 -0.047 - 2TET C42 67 1.651 2.514 0.203 - 2TET C43 68 1.895 2.966 0.208 - 2TET C44 69 1.803 2.960 0.313 - 2TET H20 70 1.880 2.645 0.415 - 2TET H21 71 2.025 2.657 0.229 - 2TET H22 72 2.182 2.712 -0.221 - 2TET H23 73 2.451 2.751 -0.319 - 2TET H24 74 2.431 2.887 -0.428 - 2TET H25 75 2.289 2.798 -0.382 - 2TET H26 76 2.292 3.091 -0.054 - 2TET H27 77 2.144 3.062 0.121 - 2TET H28 78 2.183 2.530 -0.088 - 2TET H29 79 2.104 2.308 -0.076 - 2TET H30 80 1.866 2.273 -0.019 - 2TET H31 81 1.814 2.700 0.015 - 2TET H32 82 1.651 2.360 0.061 - 2TET H33 83 1.591 2.626 -0.064 - 2TET H34 84 1.737 2.496 0.267 - 2TET H35 85 1.566 2.464 0.249 - 2TET H36 86 1.636 2.622 0.208 - 2TET H37 87 1.893 3.058 0.150 - 2TET H38 88 1.744 3.047 0.342 - 3TET C45 89 1.519 2.448 -0.135 - 3TET O5 90 1.523 2.324 -0.133 - 3TET C46 91 1.429 2.516 -0.238 - 3TET C47 92 1.443 2.652 -0.277 - 3TET C48 93 1.381 2.716 -0.383 - 3TET C49 94 1.285 2.642 -0.454 - 3TET C50 95 1.213 2.701 -0.566 - 3TET C51 96 1.281 2.764 -0.676 - 3TET C52 97 1.204 2.825 -0.775 - 3TET C53 98 1.068 2.824 -0.774 - 3TET O6 99 0.998 2.896 -0.874 - 3TET C54 100 0.855 2.908 -0.860 - 3TET C55 101 0.999 2.772 -0.662 - 3TET C56 102 1.072 2.708 -0.561 - 3TET C57 103 1.428 2.783 -0.683 - 3TET C58 104 1.517 2.674 -0.670 - 3TET C59 105 1.650 2.693 -0.697 - 3TET C60 106 1.698 2.830 -0.727 - 3TET C61 107 1.609 2.941 -0.732 - 3TET C62 108 1.474 2.913 -0.707 - 3TET C63 109 1.672 3.084 -0.747 - 3TET N3 110 1.641 3.159 -0.623 - 3TET C64 111 1.609 3.158 -0.869 - 3TET C65 112 1.264 2.508 -0.421 - 3TET C66 113 1.334 2.442 -0.315 - 3TET H39 114 1.526 2.707 -0.235 - 3TET H40 115 1.408 2.816 -0.413 - 3TET H41 116 1.250 2.880 -0.858 - 3TET H42 117 0.822 2.976 -0.781 - 3TET H43 118 0.809 2.809 -0.852 - 3TET H44 119 0.813 2.945 -0.955 - 3TET H45 120 0.890 2.768 -0.654 - 3TET H46 121 1.015 2.668 -0.478 - 3TET H47 122 1.480 2.576 -0.643 - 3TET H48 123 1.723 2.612 -0.693 - 3TET H49 124 1.805 2.838 -0.747 - 3TET H50 125 1.400 2.992 -0.708 - 3TET H51 126 1.779 3.073 -0.763 - 3TET H52 127 1.546 3.148 -0.587 - 3TET H53 128 1.612 3.087 -0.952 - 3TET H54 129 1.670 3.248 -0.882 - 3TET H55 130 1.505 3.187 -0.854 - 3TET H56 131 1.191 2.455 -0.482 - 3TET H57 132 1.325 2.335 -0.302 - 4TET C67 133 1.733 3.224 -0.538 - 4TET O7 134 1.841 3.246 -0.581 - 4TET C68 135 1.692 3.265 -0.404 - 4TET C69 136 1.766 3.367 -0.337 - 4TET C70 137 1.733 3.414 -0.211 - 4TET C71 138 1.620 3.357 -0.147 - 4TET C72 139 1.589 3.406 -0.008 - 4TET C73 140 1.462 3.437 0.037 - 4TET C74 141 1.453 3.481 0.172 - 4TET C75 142 1.555 3.479 0.268 - 4TET O8 143 1.539 3.517 0.398 - 4TET C76 144 1.417 3.490 0.464 - 4TET C77 145 1.678 3.441 0.218 - 4TET C78 146 1.700 3.405 0.078 - 4TET C79 147 1.347 3.445 -0.045 - 4TET C80 148 1.223 3.385 -0.011 - 4TET C81 149 1.121 3.376 -0.099 - 4TET C82 150 1.130 3.434 -0.226 - 4TET C83 151 1.249 3.503 -0.265 - 4TET C84 152 1.354 3.502 -0.176 - 4TET C85 153 1.258 3.562 -0.411 - 4TET N4 154 1.342 3.472 -0.489 - 4TET C86 155 1.334 3.694 -0.405 - 4TET C87 156 1.538 3.257 -0.211 - 4TET C88 157 1.573 3.215 -0.340 - 4TET H58 158 1.856 3.406 -0.384 - 4TET H59 159 1.794 3.490 -0.161 - 4TET H60 160 1.357 3.511 0.209 - 4TET H61 161 1.387 3.388 0.437 - 4TET H62 162 1.341 3.562 0.434 - 4TET H63 163 1.428 3.504 0.571 - 4TET H64 164 1.760 3.437 0.288 - 4TET H65 165 1.798 3.366 0.053 - 4TET H66 166 1.214 3.352 0.093 - 4TET H67 167 1.031 3.335 -0.056 - 4TET H68 168 1.047 3.414 -0.293 - 4TET H69 169 1.447 3.557 -0.187 - 4TET H70 170 1.157 3.577 -0.452 - 4TET H71 171 1.434 3.449 -0.451 - 4TET H72 172 1.290 3.773 -0.344 - 4TET H73 173 1.347 3.738 -0.505 - 4TET H74 174 1.436 3.674 -0.371 - 4TET H75 175 1.450 3.220 -0.160 - 4TET H76 176 1.507 3.149 -0.395 - 5CAP C89 177 1.768 3.034 -0.103 - 5CAP O9 178 1.677 3.057 0.002 - 5CAP H77 179 1.720 3.001 -0.196 - 5CAP H78 180 1.840 2.959 -0.069 - 5CAP H79 181 1.818 3.126 -0.133 - 6CAP C90 182 1.130 3.262 -0.818 - 6CAP C91 183 1.081 3.277 -0.677 - 6CAP C92 184 1.083 3.143 -0.598 - 6CAP C93 185 0.940 3.312 -0.683 - 6CAP O10 186 1.146 3.385 -0.601 - 6CAP C94 187 1.283 3.373 -0.571 - 6CAP O11 188 1.363 3.290 -0.612 - 6CAP H80 189 1.064 3.202 -0.881 - 6CAP H81 190 1.229 3.216 -0.809 - 6CAP H82 191 1.132 3.360 -0.869 - 6CAP H83 192 1.015 3.074 -0.648 - 6CAP H84 193 1.052 3.154 -0.494 - 6CAP H85 194 1.183 3.099 -0.592 - 6CAP H86 195 0.896 3.329 -0.585 - 6CAP H87 196 0.917 3.399 -0.743 - 6CAP H88 197 0.894 3.227 -0.736 - 4.32366 4.32366 4.32366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 245600.0 - 197 - 1TET C1 1 1.503 2.754 0.373 - 1TET O1 2 1.515 2.801 0.263 - 1TET C2 3 1.384 2.672 0.400 - 1TET C3 4 1.363 2.593 0.520 - 1TET C4 5 1.244 2.526 0.534 - 1TET C5 6 1.139 2.544 0.449 - 1TET C6 7 1.010 2.483 0.483 - 1TET C7 8 0.987 2.350 0.526 - 1TET C8 9 0.860 2.312 0.562 - 1TET C9 10 0.750 2.398 0.547 - 1TET O2 11 0.620 2.362 0.583 - 1TET C10 12 0.581 2.229 0.561 - 1TET C11 13 0.770 2.526 0.503 - 1TET C12 14 0.902 2.569 0.474 - 1TET C13 15 1.091 2.247 0.541 - 1TET C14 16 1.114 2.182 0.666 - 1TET C15 17 1.220 2.093 0.685 - 1TET C16 18 1.307 2.068 0.577 - 1TET C17 19 1.283 2.129 0.450 - 1TET C18 20 1.178 2.214 0.436 - 1TET C19 21 1.384 2.103 0.336 - 1TET N1 22 1.484 2.203 0.353 - 1TET C20 23 1.322 2.106 0.202 - 1TET C21 24 1.153 2.623 0.339 - 1TET C22 25 1.279 2.675 0.303 - 1TET H1 26 1.441 2.585 0.595 - 1TET H2 27 1.236 2.466 0.624 - 1TET H3 28 0.840 2.211 0.595 - 1TET H4 29 0.597 2.194 0.458 - 1TET H5 30 0.473 2.227 0.582 - 1TET H6 31 0.630 2.163 0.633 - 1TET H7 32 0.683 2.589 0.488 - 1TET H8 33 0.921 2.675 0.456 - 1TET H9 34 1.053 2.218 0.748 - 1TET H10 35 1.235 2.045 0.781 - 1TET H11 36 1.390 2.000 0.594 - 1TET H12 37 1.156 2.254 0.338 - 1TET H13 38 1.425 2.004 0.353 - 1TET H14 39 1.461 2.291 0.399 - 1TET H15 40 1.285 2.206 0.177 - 1TET H16 41 1.242 2.031 0.205 - 1TET H17 42 1.397 2.071 0.129 - 1TET H18 43 1.072 2.633 0.268 - 1TET H19 44 1.280 2.737 0.214 - 2TET C23 45 1.615 2.186 0.314 - 2TET O3 46 1.657 2.092 0.252 - 2TET C24 47 1.700 2.300 0.335 - 2TET C25 48 1.815 2.318 0.252 - 2TET C26 49 1.895 2.429 0.263 - 2TET C27 50 1.881 2.519 0.366 - 2TET C28 51 1.972 2.632 0.371 - 2TET C29 52 2.013 2.720 0.262 - 2TET C30 53 2.109 2.816 0.284 - 2TET C31 54 2.160 2.847 0.412 - 2TET O4 55 2.249 2.954 0.422 - 2TET C32 56 2.336 2.961 0.532 - 2TET C33 57 2.116 2.762 0.516 - 2TET C34 58 2.028 2.655 0.498 - 2TET C35 59 1.960 2.703 0.126 - 2TET C36 60 2.045 2.716 0.019 - 2TET C37 61 1.996 2.699 -0.108 - 2TET C38 62 1.865 2.665 -0.141 - 2TET C39 63 1.781 2.646 -0.036 - 2TET C40 64 1.826 2.669 0.098 - 2TET C41 65 1.635 2.621 -0.070 - 2TET N2 66 1.556 2.745 -0.049 - 2TET C42 67 1.570 2.510 0.010 - 2TET C43 68 1.775 2.497 0.453 - 2TET C44 69 1.688 2.394 0.438 - 2TET H20 70 1.837 2.252 0.169 - 2TET H21 71 1.979 2.440 0.194 - 2TET H22 72 2.136 2.887 0.206 - 2TET H23 73 2.276 2.979 0.622 - 2TET H24 74 2.403 3.046 0.521 - 2TET H25 75 2.394 2.869 0.533 - 2TET H26 76 2.142 2.785 0.619 - 2TET H27 77 1.991 2.597 0.582 - 2TET H28 78 2.150 2.732 0.036 - 2TET H29 79 2.056 2.712 -0.197 - 2TET H30 80 1.838 2.662 -0.245 - 2TET H31 81 1.755 2.663 0.179 - 2TET H32 82 1.636 2.594 -0.175 - 2TET H33 83 1.562 2.791 0.043 - 2TET H34 84 1.575 2.529 0.118 - 2TET H35 85 1.621 2.414 -0.010 - 2TET H36 86 1.466 2.499 -0.022 - 2TET H37 87 1.779 2.559 0.542 - 2TET H38 88 1.610 2.378 0.512 - 3TET C45 89 1.449 2.789 -0.124 - 3TET O5 90 1.441 2.742 -0.236 - 3TET C46 91 1.356 2.906 -0.088 - 3TET C47 92 1.249 2.931 -0.170 - 3TET C48 93 1.159 3.034 -0.137 - 3TET C49 94 1.174 3.112 -0.019 - 3TET C50 95 1.076 3.223 0.007 - 3TET C51 96 1.041 3.323 -0.090 - 3TET C52 97 0.947 3.418 -0.044 - 3TET C53 98 0.897 3.419 0.089 - 3TET O6 99 0.817 3.523 0.113 - 3TET C54 100 0.743 3.524 0.235 - 3TET C55 101 0.926 3.320 0.174 - 3TET C56 102 1.020 3.224 0.134 - 3TET C57 103 1.112 3.346 -0.224 - 3TET C58 104 1.036 3.377 -0.338 - 3TET C59 105 1.102 3.367 -0.465 - 3TET C60 106 1.238 3.334 -0.474 - 3TET C61 107 1.316 3.319 -0.357 - 3TET C62 108 1.252 3.329 -0.234 - 3TET C63 109 1.466 3.300 -0.357 - 3TET N3 110 1.524 3.393 -0.453 - 3TET C64 111 1.503 3.153 -0.411 - 3TET C65 112 1.287 3.093 0.059 - 3TET C66 113 1.375 2.984 0.028 - 3TET H39 114 1.222 2.870 -0.254 - 3TET H40 115 1.078 3.057 -0.205 - 3TET H41 116 0.915 3.491 -0.117 - 3TET H42 117 0.671 3.605 0.226 - 3TET H43 118 0.810 3.536 0.320 - 3TET H44 119 0.684 3.432 0.248 - 3TET H45 120 0.896 3.318 0.278 - 3TET H46 121 1.058 3.152 0.206 - 3TET H47 122 0.929 3.391 -0.333 - 3TET H48 123 1.046 3.382 -0.556 - 3TET H49 124 1.292 3.328 -0.568 - 3TET H50 125 1.312 3.310 -0.145 - 3TET H51 126 1.502 3.319 -0.256 - 3TET H52 127 1.488 3.391 -0.548 - 3TET H53 128 1.609 3.133 -0.395 - 3TET H54 129 1.482 3.138 -0.518 - 3TET H55 130 1.451 3.080 -0.349 - 3TET H56 131 1.309 3.155 0.144 - 3TET H57 132 1.458 2.963 0.093 - 4TET C67 133 1.610 3.492 -0.415 - 4TET O7 134 1.674 3.491 -0.307 - 4TET C68 135 1.630 3.605 -0.501 - 4TET C69 136 1.750 3.683 -0.495 - 4TET C70 137 1.758 3.801 -0.563 - 4TET C71 138 1.654 3.845 -0.648 - 4TET C72 139 1.680 3.969 -0.721 - 4TET C73 140 1.677 3.983 -0.861 - 4TET C74 141 1.687 4.107 -0.928 - 4TET C75 142 1.704 4.225 -0.853 - 4TET O8 143 1.719 4.338 -0.929 - 4TET C76 144 1.712 4.460 -0.853 - 4TET C77 145 1.724 4.213 -0.711 - 4TET C78 146 1.708 4.091 -0.644 - 4TET C79 147 1.655 3.869 -0.956 - 4TET C80 148 1.578 3.871 -1.070 - 4TET C81 149 1.560 3.763 -1.151 - 4TET C82 150 1.605 3.636 -1.102 - 4TET C83 151 1.690 3.629 -0.988 - 4TET C84 152 1.716 3.745 -0.917 - 4TET C85 153 1.738 3.486 -0.946 - 4TET N4 154 1.659 3.454 -0.828 - 4TET C86 155 1.888 3.494 -0.897 - 4TET C87 156 1.548 3.763 -0.663 - 4TET C88 157 1.533 3.642 -0.588 - 4TET H58 158 1.836 3.658 -0.434 - 4TET H59 159 1.848 3.859 -0.553 - 4TET H60 160 1.678 4.117 -1.035 - 4TET H61 161 1.724 4.543 -0.922 - 4TET H62 162 1.794 4.467 -0.780 - 4TET H63 163 1.618 4.466 -0.796 - 4TET H64 164 1.752 4.296 -0.647 - 4TET H65 165 1.728 4.085 -0.538 - 4TET H66 166 1.529 3.958 -1.113 - 4TET H67 167 1.493 3.768 -1.235 - 4TET H68 168 1.591 3.551 -1.167 - 4TET H69 169 1.787 3.740 -0.834 - 4TET H70 170 1.728 3.411 -1.025 - 4TET H71 171 1.666 3.514 -0.746 - 4TET H72 172 1.930 3.399 -0.862 - 4TET H73 173 1.893 3.566 -0.814 - 4TET H74 174 1.951 3.523 -0.981 - 4TET H75 175 1.468 3.795 -0.729 - 4TET H76 176 1.438 3.591 -0.600 - 5CAP C89 177 1.698 2.863 0.446 - 5CAP O9 178 1.598 2.767 0.474 - 5CAP H77 179 1.767 2.820 0.373 - 5CAP H78 180 1.760 2.887 0.533 - 5CAP H79 181 1.658 2.957 0.405 - 6CAP C90 182 1.485 3.094 -0.841 - 6CAP C91 183 1.439 3.198 -0.952 - 6CAP C92 184 1.298 3.248 -0.927 - 6CAP C93 185 1.450 3.133 -1.087 - 6CAP O10 186 1.525 3.312 -0.946 - 6CAP C94 187 1.548 3.379 -0.834 - 6CAP O11 188 1.473 3.391 -0.740 - 6CAP H80 189 1.594 3.079 -0.848 - 6CAP H81 190 1.432 2.999 -0.846 - 6CAP H82 191 1.468 3.139 -0.743 - 6CAP H83 192 1.289 3.344 -0.979 - 6CAP H84 193 1.272 3.264 -0.822 - 6CAP H85 194 1.224 3.183 -0.972 - 6CAP H86 195 1.554 3.116 -1.117 - 6CAP H87 196 1.394 3.039 -1.086 - 6CAP H88 197 1.412 3.193 -1.170 - 4.32920 4.32920 4.32920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246000.0 - 197 - 1TET C1 1 1.398 2.740 0.369 - 1TET O1 2 1.424 2.728 0.248 - 1TET C2 3 1.296 2.646 0.429 - 1TET C3 4 1.271 2.636 0.562 - 1TET C4 5 1.173 2.555 0.617 - 1TET C5 6 1.102 2.470 0.536 - 1TET C6 7 0.984 2.392 0.591 - 1TET C7 8 0.997 2.308 0.701 - 1TET C8 9 0.881 2.256 0.745 - 1TET C9 10 0.756 2.284 0.701 - 1TET O2 11 0.656 2.216 0.766 - 1TET C10 12 0.535 2.195 0.703 - 1TET C11 13 0.747 2.370 0.591 - 1TET C12 14 0.864 2.422 0.534 - 1TET C13 15 1.130 2.269 0.761 - 1TET C14 16 1.141 2.269 0.899 - 1TET C15 17 1.254 2.218 0.956 - 1TET C16 18 1.364 2.175 0.878 - 1TET C17 19 1.364 2.188 0.741 - 1TET C18 20 1.245 2.238 0.681 - 1TET C19 21 1.482 2.137 0.662 - 1TET N1 22 1.538 2.250 0.594 - 1TET C20 23 1.437 2.035 0.552 - 1TET C21 24 1.131 2.467 0.399 - 1TET C22 25 1.226 2.553 0.346 - 1TET H1 26 1.326 2.703 0.628 - 1TET H2 27 1.157 2.555 0.725 - 1TET H3 28 0.886 2.182 0.823 - 1TET H4 29 0.552 2.186 0.596 - 1TET H5 30 0.459 2.271 0.724 - 1TET H6 31 0.495 2.100 0.739 - 1TET H7 32 0.653 2.393 0.542 - 1TET H8 33 0.848 2.472 0.439 - 1TET H9 34 1.066 2.293 0.974 - 1TET H10 35 1.251 2.208 1.063 - 1TET H11 36 1.452 2.133 0.925 - 1TET H12 37 1.240 2.237 0.573 - 1TET H13 38 1.557 2.087 0.723 - 1TET H14 39 1.491 2.339 0.606 - 1TET H15 40 1.522 1.995 0.497 - 1TET H16 41 1.364 2.077 0.481 - 1TET H17 42 1.389 1.954 0.608 - 1TET H18 43 1.072 2.401 0.336 - 1TET H19 44 1.241 2.555 0.238 - 2TET C23 45 1.656 2.260 0.526 - 2TET O3 46 1.719 2.157 0.499 - 2TET C24 47 1.711 2.395 0.486 - 2TET C25 48 1.827 2.406 0.402 - 2TET C26 49 1.883 2.530 0.372 - 2TET C27 50 1.820 2.644 0.420 - 2TET C28 51 1.872 2.786 0.400 - 2TET C29 52 1.905 2.838 0.272 - 2TET C30 53 1.962 2.962 0.260 - 2TET C31 54 1.998 3.039 0.373 - 2TET O4 55 2.058 3.165 0.359 - 2TET C32 56 2.125 3.204 0.238 - 2TET C33 57 1.958 2.995 0.497 - 2TET C34 58 1.893 2.868 0.511 - 2TET C35 59 1.889 2.767 0.143 - 2TET C36 60 1.996 2.761 0.045 - 2TET C37 61 1.977 2.697 -0.077 - 2TET C38 62 1.853 2.642 -0.105 - 2TET C39 63 1.747 2.650 -0.012 - 2TET C40 64 1.768 2.708 0.114 - 2TET C41 65 1.611 2.592 -0.054 - 2TET N2 66 1.517 2.705 -0.055 - 2TET C42 67 1.555 2.479 0.028 - 2TET C43 68 1.698 2.629 0.492 - 2TET C44 69 1.648 2.510 0.537 - 2TET H20 70 1.881 2.315 0.379 - 2TET H21 71 1.968 2.529 0.305 - 2TET H22 72 1.985 3.004 0.162 - 2TET H23 73 2.186 3.295 0.244 - 2TET H24 74 2.052 3.229 0.161 - 2TET H25 75 2.183 3.118 0.203 - 2TET H26 76 1.988 3.058 0.580 - 2TET H27 77 1.873 2.830 0.611 - 2TET H28 78 2.093 2.804 0.064 - 2TET H29 79 2.058 2.692 -0.149 - 2TET H30 80 1.836 2.593 -0.201 - 2TET H31 81 1.691 2.707 0.190 - 2TET H32 82 1.619 2.553 -0.155 - 2TET H33 83 1.454 2.703 0.026 - 2TET H34 84 1.613 2.386 0.023 - 2TET H35 85 1.457 2.448 -0.008 - 2TET H36 86 1.555 2.501 0.136 - 2TET H37 87 1.653 2.724 0.521 - 2TET H38 88 1.558 2.514 0.598 - 3TET C45 89 1.465 2.759 -0.170 - 3TET O5 90 1.507 2.727 -0.281 - 3TET C46 91 1.345 2.840 -0.159 - 3TET C47 92 1.268 2.859 -0.275 - 3TET C48 93 1.151 2.927 -0.281 - 3TET C49 94 1.100 2.992 -0.161 - 3TET C50 95 0.985 3.087 -0.164 - 3TET C51 96 0.955 3.176 -0.267 - 3TET C52 97 0.833 3.242 -0.269 - 3TET C53 98 0.746 3.239 -0.156 - 3TET O6 99 0.628 3.307 -0.149 - 3TET C54 100 0.617 3.439 -0.207 - 3TET C55 101 0.774 3.151 -0.053 - 3TET C56 102 0.894 3.076 -0.060 - 3TET C57 103 1.049 3.214 -0.377 - 3TET C58 104 0.993 3.222 -0.510 - 3TET C59 105 1.074 3.256 -0.623 - 3TET C60 106 1.206 3.278 -0.602 - 3TET C61 107 1.264 3.272 -0.476 - 3TET C62 108 1.187 3.234 -0.363 - 3TET C63 109 1.410 3.286 -0.452 - 3TET N3 110 1.459 3.401 -0.523 - 3TET C64 111 1.483 3.164 -0.502 - 3TET C65 112 1.179 2.979 -0.043 - 3TET C66 113 1.299 2.900 -0.042 - 3TET H39 114 1.303 2.810 -0.366 - 3TET H40 115 1.101 2.933 -0.377 - 3TET H41 116 0.792 3.302 -0.349 - 3TET H42 117 0.547 3.495 -0.143 - 3TET H43 118 0.574 3.450 -0.306 - 3TET H44 119 0.713 3.492 -0.208 - 3TET H45 120 0.702 3.132 0.026 - 3TET H46 121 0.905 2.998 0.013 - 3TET H47 122 0.888 3.205 -0.535 - 3TET H48 123 1.036 3.258 -0.726 - 3TET H49 124 1.274 3.303 -0.682 - 3TET H50 125 1.233 3.224 -0.264 - 3TET H51 126 1.427 3.293 -0.345 - 3TET H52 127 1.525 3.380 -0.599 - 3TET H53 128 1.590 3.173 -0.477 - 3TET H54 129 1.471 3.168 -0.611 - 3TET H55 130 1.440 3.076 -0.454 - 3TET H56 131 1.144 3.038 0.040 - 3TET H57 132 1.353 2.894 0.052 - 4TET C67 133 1.460 3.531 -0.467 - 4TET O7 134 1.409 3.548 -0.358 - 4TET C68 135 1.528 3.645 -0.524 - 4TET C69 136 1.590 3.746 -0.449 - 4TET C70 137 1.637 3.863 -0.506 - 4TET C71 138 1.638 3.879 -0.648 - 4TET C72 139 1.697 4.004 -0.711 - 4TET C73 140 1.763 3.996 -0.841 - 4TET C74 141 1.817 4.109 -0.902 - 4TET C75 142 1.799 4.234 -0.836 - 4TET O8 143 1.834 4.356 -0.891 - 4TET C76 144 1.878 4.351 -1.027 - 4TET C77 145 1.735 4.246 -0.716 - 4TET C78 146 1.688 4.132 -0.652 - 4TET C79 147 1.801 3.867 -0.916 - 4TET C80 148 1.783 3.855 -1.056 - 4TET C81 149 1.805 3.740 -1.129 - 4TET C82 150 1.850 3.631 -1.063 - 4TET C83 151 1.876 3.632 -0.926 - 4TET C84 152 1.854 3.756 -0.845 - 4TET C85 153 1.945 3.510 -0.865 - 4TET N4 154 1.845 3.463 -0.772 - 4TET C86 155 2.070 3.544 -0.780 - 4TET C87 156 1.574 3.786 -0.725 - 4TET C88 157 1.519 3.667 -0.667 - 4TET H58 158 1.591 3.742 -0.341 - 4TET H59 159 1.686 3.938 -0.445 - 4TET H60 160 1.878 4.088 -0.989 - 4TET H61 161 1.796 4.314 -1.090 - 4TET H62 162 1.962 4.284 -1.035 - 4TET H63 163 1.904 4.447 -1.074 - 4TET H64 164 1.730 4.343 -0.667 - 4TET H65 165 1.641 4.143 -0.555 - 4TET H66 166 1.737 3.934 -1.116 - 4TET H67 167 1.781 3.737 -1.236 - 4TET H68 168 1.869 3.542 -1.122 - 4TET H69 169 1.875 3.764 -0.740 - 4TET H70 170 1.968 3.431 -0.938 - 4TET H71 171 1.826 3.510 -0.683 - 4TET H72 172 2.160 3.575 -0.834 - 4TET H73 173 2.095 3.458 -0.717 - 4TET H74 174 2.046 3.622 -0.706 - 4TET H75 175 1.568 3.792 -0.834 - 4TET H76 176 1.471 3.595 -0.731 - 5CAP C89 177 1.540 2.924 0.382 - 5CAP O9 178 1.456 2.837 0.449 - 5CAP H77 179 1.620 2.864 0.337 - 5CAP H78 180 1.585 2.997 0.449 - 5CAP H79 181 1.486 2.974 0.300 - 6CAP C90 182 1.630 3.106 -0.877 - 6CAP C91 183 1.631 3.231 -0.970 - 6CAP C92 184 1.492 3.299 -0.963 - 6CAP C93 185 1.648 3.177 -1.112 - 6CAP O10 186 1.737 3.327 -0.930 - 6CAP C94 187 1.740 3.385 -0.804 - 6CAP O11 188 1.662 3.364 -0.715 - 6CAP H80 189 1.541 3.044 -0.893 - 6CAP H81 190 1.616 3.135 -0.773 - 6CAP H82 191 1.725 3.052 -0.885 - 6CAP H83 192 1.420 3.229 -1.007 - 6CAP H84 193 1.491 3.386 -1.030 - 6CAP H85 194 1.455 3.330 -0.865 - 6CAP H86 195 1.734 3.109 -1.121 - 6CAP H87 196 1.561 3.121 -1.147 - 6CAP H88 197 1.670 3.265 -1.176 - 4.33028 4.33028 4.33028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 249200.0 - 197 - 1TET C1 1 1.528 2.727 0.477 - 1TET O1 2 1.590 2.764 0.379 - 1TET C2 3 1.399 2.657 0.444 - 1TET C3 4 1.343 2.574 0.546 - 1TET C4 5 1.223 2.510 0.527 - 1TET C5 6 1.154 2.510 0.403 - 1TET C6 7 1.018 2.446 0.380 - 1TET C7 8 0.978 2.324 0.439 - 1TET C8 9 0.844 2.284 0.422 - 1TET C9 10 0.747 2.359 0.359 - 1TET O2 11 0.618 2.302 0.356 - 1TET C10 12 0.516 2.391 0.328 - 1TET C11 13 0.787 2.478 0.302 - 1TET C12 14 0.923 2.520 0.312 - 1TET C13 15 1.068 2.229 0.496 - 1TET C14 16 1.034 2.150 0.612 - 1TET C15 17 1.119 2.047 0.651 - 1TET C16 18 1.232 2.018 0.586 - 1TET C17 19 1.271 2.091 0.469 - 1TET C18 20 1.194 2.196 0.431 - 1TET C19 21 1.397 2.050 0.393 - 1TET N1 22 1.507 2.149 0.415 - 1TET C20 23 1.363 2.034 0.240 - 1TET C21 24 1.216 2.579 0.297 - 1TET C22 25 1.334 2.655 0.317 - 1TET H1 26 1.385 2.576 0.646 - 1TET H2 27 1.179 2.464 0.616 - 1TET H3 28 0.814 2.190 0.468 - 1TET H4 29 0.509 2.417 0.222 - 1TET H5 30 0.517 2.469 0.404 - 1TET H6 31 0.421 2.339 0.346 - 1TET H7 32 0.717 2.547 0.256 - 1TET H8 33 0.946 2.616 0.268 - 1TET H9 34 0.942 2.171 0.665 - 1TET H10 35 1.096 1.978 0.732 - 1TET H11 36 1.284 1.927 0.617 - 1TET H12 37 1.223 2.249 0.340 - 1TET H13 38 1.427 1.956 0.440 - 1TET H14 39 1.481 2.234 0.466 - 1TET H15 40 1.448 1.983 0.194 - 1TET H16 41 1.342 2.132 0.195 - 1TET H17 42 1.268 1.983 0.227 - 1TET H18 43 1.178 2.585 0.196 - 1TET H19 44 1.366 2.720 0.237 - 2TET C23 45 1.631 2.135 0.378 - 2TET O3 46 1.667 2.026 0.336 - 2TET C24 47 1.732 2.248 0.383 - 2TET C25 48 1.835 2.250 0.286 - 2TET C26 49 1.933 2.346 0.284 - 2TET C27 50 1.927 2.443 0.379 - 2TET C28 51 2.033 2.550 0.384 - 2TET C29 52 2.045 2.635 0.272 - 2TET C30 53 2.150 2.734 0.274 - 2TET C31 54 2.225 2.760 0.391 - 2TET O4 55 2.306 2.863 0.393 - 2TET C32 56 2.439 2.851 0.444 - 2TET C33 57 2.201 2.674 0.503 - 2TET C34 58 2.112 2.569 0.497 - 2TET C35 59 1.969 2.627 0.145 - 2TET C36 60 2.041 2.610 0.028 - 2TET C37 61 1.982 2.611 -0.094 - 2TET C38 62 1.843 2.603 -0.105 - 2TET C39 63 1.763 2.607 0.011 - 2TET C40 64 1.829 2.625 0.138 - 2TET C41 65 1.611 2.601 0.002 - 2TET N2 66 1.565 2.735 0.038 - 2TET C42 67 1.562 2.487 0.093 - 2TET C43 68 1.822 2.441 0.476 - 2TET C44 69 1.721 2.347 0.472 - 2TET H20 70 1.854 2.178 0.208 - 2TET H21 71 2.008 2.343 0.206 - 2TET H22 72 2.171 2.792 0.185 - 2TET H23 73 2.500 2.934 0.409 - 2TET H24 74 2.486 2.756 0.414 - 2TET H25 75 2.433 2.850 0.553 - 2TET H26 76 2.261 2.699 0.590 - 2TET H27 77 2.104 2.501 0.582 - 2TET H28 78 2.150 2.613 0.026 - 2TET H29 79 2.043 2.608 -0.184 - 2TET H30 80 1.803 2.590 -0.205 - 2TET H31 81 1.771 2.626 0.230 - 2TET H32 82 1.590 2.578 -0.103 - 2TET H33 83 1.597 2.769 0.129 - 2TET H34 84 1.557 2.522 0.196 - 2TET H35 85 1.622 2.396 0.087 - 2TET H36 86 1.459 2.459 0.068 - 2TET H37 87 1.810 2.522 0.547 - 2TET H38 88 1.639 2.355 0.542 - 3TET C45 89 1.459 2.800 -0.021 - 3TET O5 90 1.401 2.742 -0.108 - 3TET C46 91 1.410 2.937 0.017 - 3TET C47 92 1.299 2.993 -0.042 - 3TET C48 93 1.247 3.116 -0.004 - 3TET C49 94 1.311 3.193 0.098 - 3TET C50 95 1.250 3.326 0.135 - 3TET C51 96 1.204 3.425 0.043 - 3TET C52 97 1.141 3.538 0.087 - 3TET C53 98 1.130 3.568 0.221 - 3TET O6 99 1.061 3.672 0.272 - 3TET C54 100 0.955 3.731 0.199 - 3TET C55 101 1.182 3.486 0.317 - 3TET C56 102 1.237 3.367 0.273 - 3TET C57 103 1.230 3.418 -0.103 - 3TET C58 104 1.123 3.428 -0.192 - 3TET C59 105 1.140 3.417 -0.326 - 3TET C60 106 1.272 3.397 -0.370 - 3TET C61 107 1.384 3.380 -0.284 - 3TET C62 108 1.359 3.385 -0.149 - 3TET C63 109 1.525 3.349 -0.339 - 3TET N3 110 1.537 3.451 -0.446 - 3TET C64 111 1.536 3.212 -0.396 - 3TET C65 112 1.423 3.137 0.166 - 3TET C66 113 1.478 3.010 0.124 - 3TET H39 114 1.251 2.939 -0.123 - 3TET H40 115 1.152 3.148 -0.046 - 3TET H41 116 1.111 3.616 0.017 - 3TET H42 117 0.998 3.799 0.125 - 3TET H43 118 0.890 3.791 0.264 - 3TET H44 119 0.886 3.662 0.150 - 3TET H45 120 1.161 3.503 0.422 - 3TET H46 121 1.279 3.301 0.348 - 3TET H47 122 1.025 3.452 -0.150 - 3TET H48 123 1.051 3.427 -0.388 - 3TET H49 124 1.279 3.403 -0.478 - 3TET H50 125 1.435 3.362 -0.076 - 3TET H51 126 1.595 3.367 -0.258 - 3TET H52 127 1.472 3.449 -0.525 - 3TET H53 128 1.507 3.135 -0.325 - 3TET H54 129 1.637 3.189 -0.432 - 3TET H55 130 1.462 3.207 -0.478 - 3TET H56 131 1.466 3.200 0.244 - 3TET H57 132 1.572 2.983 0.171 - 4TET C67 133 1.642 3.545 -0.451 - 4TET O7 134 1.733 3.533 -0.372 - 4TET C68 135 1.645 3.658 -0.554 - 4TET C69 136 1.758 3.740 -0.574 - 4TET C70 137 1.758 3.845 -0.666 - 4TET C71 138 1.633 3.876 -0.736 - 4TET C72 139 1.639 3.980 -0.834 - 4TET C73 140 1.573 3.981 -0.958 - 4TET C74 141 1.576 4.106 -1.030 - 4TET C75 142 1.649 4.220 -0.993 - 4TET O8 143 1.665 4.317 -1.087 - 4TET C76 144 1.749 4.429 -1.060 - 4TET C77 145 1.704 4.215 -0.865 - 4TET C78 146 1.700 4.097 -0.791 - 4TET C79 147 1.508 3.864 -1.024 - 4TET C80 148 1.396 3.875 -1.107 - 4TET C81 149 1.338 3.765 -1.166 - 4TET C82 150 1.401 3.637 -1.154 - 4TET C83 151 1.510 3.622 -1.070 - 4TET C84 152 1.565 3.735 -1.004 - 4TET C85 153 1.563 3.482 -1.041 - 4TET N4 154 1.538 3.464 -0.899 - 4TET C86 155 1.717 3.468 -1.067 - 4TET C87 156 1.515 3.800 -0.707 - 4TET C88 157 1.524 3.694 -0.612 - 4TET H58 158 1.842 3.721 -0.509 - 4TET H59 159 1.844 3.909 -0.680 - 4TET H60 160 1.525 4.112 -1.125 - 4TET H61 161 1.718 4.489 -0.974 - 4TET H62 162 1.755 4.488 -1.150 - 4TET H63 163 1.849 4.394 -1.035 - 4TET H64 164 1.744 4.305 -0.820 - 4TET H65 165 1.748 4.107 -0.694 - 4TET H66 166 1.345 3.970 -1.123 - 4TET H67 167 1.241 3.771 -1.214 - 4TET H68 168 1.364 3.544 -1.195 - 4TET H69 169 1.644 3.708 -0.935 - 4TET H70 170 1.511 3.410 -1.105 - 4TET H71 171 1.540 3.547 -0.841 - 4TET H72 172 1.780 3.548 -1.027 - 4TET H73 173 1.747 3.474 -1.172 - 4TET H74 174 1.748 3.368 -1.033 - 4TET H75 175 1.423 3.824 -0.758 - 4TET H76 176 1.436 3.640 -0.579 - 5CAP C89 177 1.691 2.821 0.628 - 5CAP O9 178 1.577 2.732 0.602 - 5CAP H77 179 1.741 2.783 0.719 - 5CAP H78 180 1.662 2.923 0.652 - 5CAP H79 181 1.764 2.827 0.548 - 6CAP C90 182 1.323 3.090 -0.751 - 6CAP C91 183 1.304 3.181 -0.876 - 6CAP C92 184 1.169 3.254 -0.861 - 6CAP C93 185 1.279 3.095 -0.994 - 6CAP O10 186 1.413 3.263 -0.918 - 6CAP C94 187 1.458 3.369 -0.845 - 6CAP O11 188 1.426 3.396 -0.728 - 6CAP H80 189 1.415 3.033 -0.763 - 6CAP H81 190 1.239 3.021 -0.743 - 6CAP H82 191 1.325 3.146 -0.657 - 6CAP H83 192 1.157 3.309 -0.768 - 6CAP H84 193 1.088 3.181 -0.858 - 6CAP H85 194 1.149 3.324 -0.941 - 6CAP H86 195 1.373 3.068 -1.045 - 6CAP H87 196 1.226 3.003 -0.968 - 6CAP H88 197 1.221 3.148 -1.068 - 4.32401 4.32401 4.32401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 249600.0 - 197 - 1TET C1 1 1.628 2.666 0.358 - 1TET O1 2 1.651 2.710 0.246 - 1TET C2 3 1.493 2.610 0.376 - 1TET C3 4 1.456 2.534 0.486 - 1TET C4 5 1.324 2.510 0.520 - 1TET C5 6 1.220 2.557 0.431 - 1TET C6 7 1.084 2.544 0.476 - 1TET C7 8 1.017 2.424 0.512 - 1TET C8 9 0.889 2.428 0.582 - 1TET C9 10 0.825 2.551 0.607 - 1TET O2 11 0.700 2.554 0.661 - 1TET C10 12 0.649 2.680 0.701 - 1TET C11 13 0.898 2.668 0.567 - 1TET C12 14 1.027 2.666 0.519 - 1TET C13 15 1.079 2.294 0.474 - 1TET C14 16 1.064 2.184 0.563 - 1TET C15 17 1.107 2.057 0.528 - 1TET C16 18 1.163 2.041 0.407 - 1TET C17 19 1.192 2.145 0.317 - 1TET C18 20 1.138 2.271 0.351 - 1TET C19 21 1.279 2.116 0.196 - 1TET N1 22 1.400 2.202 0.208 - 1TET C20 23 1.207 2.138 0.059 - 1TET C21 24 1.256 2.629 0.319 - 1TET C22 25 1.389 2.656 0.290 - 1TET H1 26 1.539 2.500 0.546 - 1TET H2 27 1.302 2.450 0.608 - 1TET H3 28 0.831 2.337 0.600 - 1TET H4 29 0.642 2.751 0.619 - 1TET H5 30 0.719 2.724 0.772 - 1TET H6 31 0.551 2.670 0.750 - 1TET H7 32 0.855 2.767 0.581 - 1TET H8 33 1.086 2.756 0.506 - 1TET H9 34 1.014 2.205 0.657 - 1TET H10 35 1.099 1.967 0.589 - 1TET H11 36 1.192 1.939 0.382 - 1TET H12 37 1.154 2.350 0.279 - 1TET H13 38 1.308 2.012 0.205 - 1TET H14 39 1.390 2.269 0.284 - 1TET H15 40 1.262 2.108 -0.030 - 1TET H16 41 1.184 2.244 0.045 - 1TET H17 42 1.112 2.086 0.063 - 1TET H18 43 1.182 2.664 0.247 - 1TET H19 44 1.407 2.724 0.207 - 2TET C23 45 1.528 2.158 0.174 - 2TET O3 46 1.532 2.059 0.102 - 2TET C24 47 1.651 2.213 0.221 - 2TET C25 48 1.775 2.194 0.160 - 2TET C26 49 1.887 2.263 0.217 - 2TET C27 50 1.876 2.344 0.330 - 2TET C28 51 1.995 2.417 0.383 - 2TET C29 52 2.075 2.499 0.294 - 2TET C30 53 2.188 2.561 0.354 - 2TET C31 54 2.221 2.548 0.492 - 2TET O4 55 2.328 2.618 0.548 - 2TET C32 56 2.388 2.579 0.672 - 2TET C33 57 2.140 2.475 0.571 - 2TET C34 58 2.026 2.410 0.523 - 2TET C35 59 2.055 2.516 0.150 - 2TET C36 60 2.164 2.505 0.060 - 2TET C37 61 2.142 2.519 -0.073 - 2TET C38 62 2.009 2.540 -0.126 - 2TET C39 63 1.903 2.559 -0.037 - 2TET C40 64 1.924 2.549 0.104 - 2TET C41 65 1.760 2.575 -0.085 - 2TET N2 66 1.713 2.702 -0.032 - 2TET C42 67 1.669 2.458 -0.033 - 2TET C43 68 1.752 2.357 0.391 - 2TET C44 69 1.639 2.288 0.338 - 2TET H20 70 1.783 2.126 0.076 - 2TET H21 71 1.980 2.246 0.161 - 2TET H22 72 2.254 2.626 0.297 - 2TET H23 73 2.488 2.623 0.684 - 2TET H24 74 2.394 2.470 0.679 - 2TET H25 75 2.325 2.617 0.753 - 2TET H26 76 2.157 2.464 0.677 - 2TET H27 77 1.964 2.350 0.588 - 2TET H28 78 2.263 2.479 0.094 - 2TET H29 79 2.220 2.512 -0.148 - 2TET H30 80 1.987 2.545 -0.233 - 2TET H31 81 1.842 2.545 0.175 - 2TET H32 82 1.757 2.582 -0.195 - 2TET H33 83 1.737 2.715 0.066 - 2TET H34 84 1.656 2.465 0.075 - 2TET H35 85 1.723 2.368 -0.062 - 2TET H36 86 1.576 2.455 -0.089 - 2TET H37 87 1.745 2.413 0.485 - 2TET H38 88 1.544 2.290 0.391 - 3TET C45 89 1.602 2.764 -0.082 - 3TET O5 90 1.543 2.706 -0.173 - 3TET C46 91 1.542 2.887 -0.033 - 3TET C47 92 1.414 2.929 -0.071 - 3TET C48 93 1.350 3.036 -0.014 - 3TET C49 94 1.416 3.112 0.083 - 3TET C50 95 1.337 3.223 0.148 - 3TET C51 96 1.250 3.314 0.079 - 3TET C52 97 1.172 3.398 0.157 - 3TET C53 98 1.183 3.413 0.293 - 3TET O6 99 1.117 3.513 0.370 - 3TET C54 100 0.999 3.577 0.318 - 3TET C55 101 1.273 3.330 0.362 - 3TET C56 102 1.347 3.235 0.286 - 3TET C57 103 1.238 3.320 -0.063 - 3TET C58 104 1.108 3.317 -0.121 - 3TET C59 105 1.089 3.332 -0.259 - 3TET C60 106 1.206 3.357 -0.334 - 3TET C61 107 1.338 3.358 -0.279 - 3TET C62 108 1.348 3.340 -0.142 - 3TET C63 109 1.465 3.381 -0.361 - 3TET N3 110 1.447 3.494 -0.449 - 3TET C64 111 1.498 3.257 -0.444 - 3TET C65 112 1.545 3.075 0.123 - 3TET C66 113 1.610 2.962 0.065 - 3TET H39 114 1.353 2.873 -0.142 - 3TET H40 115 1.247 3.064 -0.033 - 3TET H41 116 1.106 3.463 0.101 - 3TET H42 117 1.024 3.642 0.233 - 3TET H43 118 0.958 3.651 0.387 - 3TET H44 119 0.924 3.504 0.287 - 3TET H45 120 1.278 3.335 0.471 - 3TET H46 121 1.408 3.160 0.337 - 3TET H47 122 1.022 3.307 -0.054 - 3TET H48 123 0.988 3.326 -0.299 - 3TET H49 124 1.186 3.383 -0.437 - 3TET H50 125 1.448 3.344 -0.099 - 3TET H51 126 1.550 3.402 -0.296 - 3TET H52 127 1.395 3.476 -0.534 - 3TET H53 128 1.407 3.233 -0.497 - 3TET H54 129 1.519 3.173 -0.377 - 3TET H55 130 1.575 3.277 -0.519 - 3TET H56 131 1.594 3.133 0.201 - 3TET H57 132 1.706 2.929 0.100 - 4TET C67 133 1.484 3.628 -0.420 - 4TET O7 134 1.542 3.654 -0.312 - 4TET C68 135 1.457 3.733 -0.518 - 4TET C69 136 1.536 3.846 -0.521 - 4TET C70 137 1.518 3.950 -0.615 - 4TET C71 138 1.408 3.943 -0.705 - 4TET C72 139 1.384 4.056 -0.801 - 4TET C73 140 1.378 4.031 -0.942 - 4TET C74 141 1.340 4.139 -1.025 - 4TET C75 142 1.310 4.265 -0.975 - 4TET O8 143 1.270 4.361 -1.065 - 4TET C76 144 1.221 4.488 -1.012 - 4TET C77 145 1.310 4.284 -0.838 - 4TET C78 146 1.341 4.184 -0.753 - 4TET C79 147 1.412 3.900 -0.997 - 4TET C80 148 1.331 3.849 -1.092 - 4TET C81 149 1.365 3.732 -1.152 - 4TET C82 150 1.484 3.664 -1.120 - 4TET C83 151 1.559 3.711 -1.006 - 4TET C84 152 1.527 3.833 -0.955 - 4TET C85 153 1.666 3.627 -0.938 - 4TET N4 154 1.608 3.568 -0.817 - 4TET C86 155 1.791 3.698 -0.910 - 4TET C87 156 1.325 3.828 -0.697 - 4TET C88 157 1.350 3.725 -0.610 - 4TET H58 158 1.616 3.852 -0.447 - 4TET H59 159 1.583 4.036 -0.624 - 4TET H60 160 1.331 4.133 -1.132 - 4TET H61 161 1.283 4.527 -0.932 - 4TET H62 162 1.119 4.478 -0.974 - 4TET H63 163 1.221 4.567 -1.088 - 4TET H64 164 1.291 4.381 -0.793 - 4TET H65 165 1.327 4.201 -0.647 - 4TET H66 166 1.241 3.896 -1.133 - 4TET H67 167 1.305 3.693 -1.233 - 4TET H68 168 1.500 3.566 -1.163 - 4TET H69 169 1.586 3.878 -0.876 - 4TET H70 170 1.691 3.547 -1.008 - 4TET H71 171 1.561 3.632 -0.753 - 4TET H72 172 1.779 3.768 -0.826 - 4TET H73 173 1.830 3.750 -0.998 - 4TET H74 174 1.862 3.625 -0.870 - 4TET H75 175 1.241 3.819 -0.766 - 4TET H76 176 1.293 3.633 -0.620 - 5CAP C89 177 1.836 2.726 0.428 - 5CAP O9 178 1.714 2.666 0.458 - 5CAP H77 179 1.820 2.832 0.409 - 5CAP H78 180 1.887 2.697 0.335 - 5CAP H79 181 1.910 2.713 0.508 - 6CAP C90 182 1.435 3.150 -0.854 - 6CAP C91 183 1.484 3.252 -0.967 - 6CAP C92 184 1.371 3.322 -1.048 - 6CAP C93 185 1.562 3.163 -1.067 - 6CAP O10 186 1.578 3.344 -0.917 - 6CAP C94 187 1.545 3.446 -0.826 - 6CAP O11 188 1.462 3.432 -0.740 - 6CAP H80 189 1.381 3.069 -0.902 - 6CAP H81 190 1.376 3.198 -0.776 - 6CAP H82 191 1.516 3.108 -0.793 - 6CAP H83 192 1.425 3.369 -1.132 - 6CAP H84 193 1.329 3.397 -0.981 - 6CAP H85 194 1.289 3.252 -1.073 - 6CAP H86 195 1.647 3.115 -1.017 - 6CAP H87 196 1.501 3.096 -1.128 - 6CAP H88 197 1.609 3.226 -1.144 - 4.31762 4.31762 4.31762 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250400.0 - 197 - 1TET C1 1 1.413 2.832 0.345 - 1TET O1 2 1.423 2.833 0.221 - 1TET C2 3 1.325 2.729 0.403 - 1TET C3 4 1.313 2.698 0.539 - 1TET C4 5 1.223 2.608 0.586 - 1TET C5 6 1.146 2.525 0.503 - 1TET C6 7 1.035 2.439 0.557 - 1TET C7 8 1.050 2.349 0.661 - 1TET C8 9 0.941 2.279 0.720 - 1TET C9 10 0.812 2.308 0.674 - 1TET O2 11 0.708 2.235 0.725 - 1TET C10 12 0.621 2.193 0.619 - 1TET C11 13 0.797 2.398 0.559 - 1TET C12 14 0.908 2.451 0.502 - 1TET C13 15 1.187 2.303 0.721 - 1TET C14 16 1.204 2.290 0.858 - 1TET C15 17 1.320 2.239 0.919 - 1TET C16 18 1.423 2.202 0.831 - 1TET C17 19 1.414 2.216 0.691 - 1TET C18 20 1.295 2.266 0.642 - 1TET C19 21 1.534 2.188 0.603 - 1TET N1 22 1.584 2.314 0.557 - 1TET C20 23 1.508 2.084 0.495 - 1TET C21 24 1.154 2.553 0.366 - 1TET C22 25 1.236 2.655 0.315 - 1TET H1 26 1.371 2.752 0.614 - 1TET H2 27 1.227 2.600 0.694 - 1TET H3 28 0.954 2.198 0.792 - 1TET H4 29 0.556 2.115 0.660 - 1TET H5 30 0.674 2.157 0.531 - 1TET H6 31 0.556 2.277 0.595 - 1TET H7 32 0.696 2.408 0.519 - 1TET H8 33 0.885 2.519 0.421 - 1TET H9 34 1.127 2.316 0.931 - 1TET H10 35 1.330 2.240 1.027 - 1TET H11 36 1.519 2.174 0.873 - 1TET H12 37 1.285 2.284 0.535 - 1TET H13 38 1.616 2.151 0.666 - 1TET H14 39 1.521 2.391 0.536 - 1TET H15 40 1.436 2.131 0.427 - 1TET H16 41 1.471 1.988 0.534 - 1TET H17 42 1.605 2.065 0.448 - 1TET H18 43 1.098 2.500 0.289 - 1TET H19 44 1.233 2.683 0.210 - 2TET C23 45 1.711 2.326 0.514 - 2TET O3 46 1.787 2.232 0.521 - 2TET C24 47 1.752 2.454 0.451 - 2TET C25 48 1.859 2.461 0.364 - 2TET C26 49 1.894 2.587 0.309 - 2TET C27 50 1.833 2.706 0.349 - 2TET C28 51 1.879 2.839 0.299 - 2TET C29 52 1.885 2.867 0.159 - 2TET C30 53 1.916 2.999 0.116 - 2TET C31 54 1.935 3.106 0.207 - 2TET O4 55 1.965 3.236 0.173 - 2TET C32 56 1.995 3.273 0.042 - 2TET C33 57 1.926 3.076 0.345 - 2TET C34 58 1.895 2.944 0.388 - 2TET C35 59 1.840 2.769 0.060 - 2TET C36 60 1.919 2.745 -0.049 - 2TET C37 61 1.871 2.655 -0.147 - 2TET C38 62 1.750 2.592 -0.124 - 2TET C39 63 1.665 2.623 -0.015 - 2TET C40 64 1.712 2.713 0.077 - 2TET C41 65 1.532 2.557 -0.008 - 2TET N2 66 1.433 2.656 -0.031 - 2TET C42 67 1.510 2.495 0.128 - 2TET C43 68 1.727 2.691 0.442 - 2TET C44 69 1.682 2.571 0.486 - 2TET H20 70 1.906 2.368 0.333 - 2TET H21 71 1.979 2.592 0.242 - 2TET H22 72 1.918 3.021 0.009 - 2TET H23 73 1.908 3.257 -0.024 - 2TET H24 74 2.082 3.216 0.011 - 2TET H25 75 2.021 3.378 0.043 - 2TET H26 76 1.939 3.157 0.417 - 2TET H27 77 1.892 2.937 0.496 - 2TET H28 78 2.016 2.792 -0.062 - 2TET H29 79 1.923 2.628 -0.239 - 2TET H30 80 1.718 2.523 -0.203 - 2TET H31 81 1.654 2.748 0.162 - 2TET H32 82 1.521 2.471 -0.074 - 2TET H33 83 1.416 2.733 0.034 - 2TET H34 84 1.414 2.443 0.121 - 2TET H35 85 1.495 2.568 0.208 - 2TET H36 86 1.589 2.425 0.158 - 2TET H37 87 1.679 2.777 0.489 - 2TET H38 88 1.591 2.578 0.544 - 3TET C45 89 1.379 2.683 -0.158 - 3TET O5 90 1.394 2.599 -0.247 - 3TET C46 91 1.271 2.783 -0.179 - 3TET C47 92 1.203 2.780 -0.302 - 3TET C48 93 1.092 2.868 -0.326 - 3TET C49 94 1.058 2.962 -0.228 - 3TET C50 95 0.940 3.053 -0.248 - 3TET C51 96 0.921 3.141 -0.361 - 3TET C52 97 0.807 3.221 -0.366 - 3TET C53 98 0.711 3.223 -0.262 - 3TET O6 99 0.595 3.304 -0.286 - 3TET C54 100 0.471 3.264 -0.231 - 3TET C55 101 0.724 3.139 -0.157 - 3TET C56 102 0.843 3.060 -0.149 - 3TET C57 103 1.017 3.146 -0.473 - 3TET C58 104 0.981 3.153 -0.610 - 3TET C59 105 1.078 3.171 -0.709 - 3TET C60 106 1.211 3.185 -0.676 - 3TET C61 107 1.252 3.185 -0.542 - 3TET C62 108 1.151 3.166 -0.443 - 3TET C63 109 1.399 3.194 -0.501 - 3TET N3 110 1.451 3.326 -0.531 - 3TET C64 111 1.471 3.092 -0.585 - 3TET C65 112 1.134 2.968 -0.108 - 3TET C66 113 1.232 2.874 -0.086 - 3TET H39 114 1.234 2.716 -0.383 - 3TET H40 115 1.038 2.862 -0.420 - 3TET H41 116 0.790 3.291 -0.448 - 3TET H42 117 0.389 3.335 -0.245 - 3TET H43 118 0.481 3.250 -0.123 - 3TET H44 119 0.446 3.165 -0.271 - 3TET H45 120 0.655 3.143 -0.072 - 3TET H46 121 0.861 3.000 -0.061 - 3TET H47 122 0.875 3.155 -0.632 - 3TET H48 123 1.045 3.187 -0.811 - 3TET H49 124 1.289 3.217 -0.744 - 3TET H50 125 1.194 3.162 -0.343 - 3TET H51 126 1.407 3.172 -0.395 - 3TET H52 127 1.503 3.341 -0.617 - 3TET H53 128 1.488 3.128 -0.687 - 3TET H54 129 1.419 2.996 -0.589 - 3TET H55 130 1.570 3.070 -0.545 - 3TET H56 131 1.104 3.028 -0.024 - 3TET H57 132 1.276 2.867 0.013 - 4TET C67 133 1.477 3.425 -0.435 - 4TET O7 134 1.461 3.399 -0.313 - 4TET C68 135 1.522 3.563 -0.477 - 4TET C69 136 1.580 3.648 -0.378 - 4TET C70 137 1.634 3.776 -0.408 - 4TET C71 138 1.630 3.821 -0.536 - 4TET C72 139 1.682 3.959 -0.564 - 4TET C73 140 1.771 3.990 -0.664 - 4TET C74 141 1.805 4.125 -0.679 - 4TET C75 142 1.762 4.228 -0.588 - 4TET O8 143 1.815 4.350 -0.609 - 4TET C76 144 1.782 4.454 -0.518 - 4TET C77 145 1.678 4.190 -0.486 - 4TET C78 146 1.634 4.059 -0.472 - 4TET C79 147 1.827 3.892 -0.759 - 4TET C80 148 1.815 3.915 -0.898 - 4TET C81 149 1.845 3.817 -0.989 - 4TET C82 150 1.888 3.691 -0.946 - 4TET C83 151 1.905 3.664 -0.808 - 4TET C84 152 1.878 3.768 -0.714 - 4TET C85 153 1.954 3.528 -0.758 - 4TET N4 154 1.834 3.454 -0.711 - 4TET C86 155 2.054 3.536 -0.648 - 4TET C87 156 1.577 3.742 -0.636 - 4TET C88 157 1.526 3.615 -0.611 - 4TET H58 158 1.597 3.609 -0.279 - 4TET H59 159 1.684 3.830 -0.327 - 4TET H60 160 1.871 4.147 -0.762 - 4TET H61 161 1.827 4.414 -0.427 - 4TET H62 162 1.676 4.473 -0.504 - 4TET H63 163 1.840 4.541 -0.550 - 4TET H64 164 1.635 4.271 -0.427 - 4TET H65 165 1.559 4.025 -0.401 - 4TET H66 166 1.775 4.010 -0.933 - 4TET H67 167 1.835 3.836 -1.096 - 4TET H68 168 1.918 3.607 -1.009 - 4TET H69 169 1.890 3.756 -0.607 - 4TET H70 170 2.002 3.478 -0.842 - 4TET H71 171 1.773 3.499 -0.643 - 4TET H72 172 2.015 3.574 -0.553 - 4TET H73 173 2.141 3.596 -0.675 - 4TET H74 174 2.090 3.434 -0.629 - 4TET H75 175 1.572 3.778 -0.737 - 4TET H76 176 1.489 3.558 -0.695 - 5CAP C89 177 1.552 3.019 0.366 - 5CAP O9 178 1.469 2.918 0.427 - 5CAP H77 179 1.487 3.097 0.324 - 5CAP H78 180 1.613 2.974 0.288 - 5CAP H79 181 1.617 3.071 0.436 - 6CAP C90 182 1.737 3.060 -0.893 - 6CAP C91 183 1.746 3.194 -0.966 - 6CAP C92 184 1.611 3.242 -1.007 - 6CAP C93 185 1.835 3.182 -1.088 - 6CAP O10 186 1.823 3.294 -0.892 - 6CAP C94 187 1.769 3.359 -0.784 - 6CAP O11 188 1.658 3.332 -0.731 - 6CAP H80 189 1.681 3.073 -0.801 - 6CAP H81 190 1.837 3.027 -0.865 - 6CAP H82 191 1.689 2.980 -0.948 - 6CAP H83 192 1.535 3.217 -0.932 - 6CAP H84 193 1.581 3.184 -1.096 - 6CAP H85 194 1.612 3.347 -1.037 - 6CAP H86 195 1.943 3.174 -1.075 - 6CAP H87 196 1.807 3.091 -1.141 - 6CAP H88 197 1.826 3.273 -1.148 - 4.31280 4.31280 4.31280 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 251000.0 - 197 - 1TET C1 1 0.877 3.261 0.811 - 1TET O1 2 0.811 3.256 0.913 - 1TET C2 3 0.873 3.144 0.720 - 1TET C3 4 0.940 3.155 0.598 - 1TET C4 5 0.941 3.043 0.510 - 1TET C5 6 0.881 2.921 0.553 - 1TET C6 7 0.890 2.801 0.473 - 1TET C7 8 1.005 2.752 0.406 - 1TET C8 9 1.001 2.642 0.327 - 1TET C9 10 0.885 2.572 0.304 - 1TET O2 11 0.893 2.465 0.224 - 1TET C10 12 0.771 2.411 0.166 - 1TET C11 13 0.768 2.607 0.384 - 1TET C12 14 0.776 2.726 0.459 - 1TET C13 15 1.133 2.820 0.411 - 1TET C14 16 1.192 2.847 0.531 - 1TET C15 17 1.312 2.915 0.538 - 1TET C16 18 1.379 2.961 0.417 - 1TET C17 19 1.309 2.940 0.296 - 1TET C18 20 1.194 2.861 0.287 - 1TET C19 21 1.371 2.999 0.169 - 1TET N1 22 1.500 2.941 0.138 - 1TET C20 23 1.394 3.152 0.187 - 1TET C21 24 0.815 2.922 0.677 - 1TET C22 25 0.815 3.026 0.760 - 1TET H1 26 0.982 3.247 0.560 - 1TET H2 27 0.987 3.042 0.411 - 1TET H3 28 1.087 2.609 0.270 - 1TET H4 29 0.798 2.342 0.086 - 1TET H5 30 0.726 2.498 0.116 - 1TET H6 31 0.704 2.373 0.243 - 1TET H7 32 0.675 2.553 0.368 - 1TET H8 33 0.690 2.773 0.505 - 1TET H9 34 1.142 2.812 0.621 - 1TET H10 35 1.353 2.927 0.637 - 1TET H11 36 1.478 3.003 0.425 - 1TET H12 37 1.146 2.840 0.193 - 1TET H13 38 1.301 2.982 0.085 - 1TET H14 39 1.569 2.944 0.213 - 1TET H15 40 1.467 3.175 0.266 - 1TET H16 41 1.300 3.199 0.218 - 1TET H17 42 1.425 3.187 0.088 - 1TET H18 43 0.761 2.835 0.715 - 1TET H19 44 0.774 3.010 0.859 - 2TET C23 45 1.521 2.856 0.032 - 2TET O3 46 1.433 2.846 -0.053 - 2TET C24 47 1.662 2.809 0.004 - 2TET C25 48 1.687 2.690 -0.062 - 2TET C26 49 1.823 2.659 -0.098 - 2TET C27 50 1.931 2.744 -0.059 - 2TET C28 51 2.065 2.705 -0.102 - 2TET C29 52 2.168 2.792 -0.137 - 2TET C30 53 2.294 2.745 -0.148 - 2TET C31 54 2.329 2.609 -0.148 - 2TET O4 55 2.460 2.578 -0.180 - 2TET C32 56 2.498 2.445 -0.176 - 2TET C33 57 2.225 2.519 -0.110 - 2TET C34 58 2.092 2.571 -0.085 - 2TET C35 59 2.141 2.932 -0.169 - 2TET C36 60 2.211 3.031 -0.095 - 2TET C37 61 2.188 3.165 -0.125 - 2TET C38 62 2.090 3.201 -0.217 - 2TET C39 63 2.022 3.102 -0.292 - 2TET C40 64 2.046 2.971 -0.265 - 2TET C41 65 1.923 3.139 -0.402 - 2TET N2 66 1.807 3.049 -0.390 - 2TET C42 67 1.984 3.128 -0.542 - 2TET C43 68 1.894 2.863 0.015 - 2TET C44 69 1.766 2.897 0.042 - 2TET H20 70 1.609 2.629 -0.106 - 2TET H21 71 1.848 2.574 -0.160 - 2TET H22 72 2.373 2.814 -0.174 - 2TET H23 73 2.608 2.444 -0.178 - 2TET H24 74 2.469 2.383 -0.261 - 2TET H25 75 2.462 2.399 -0.084 - 2TET H26 76 2.238 2.413 -0.098 - 2TET H27 77 2.022 2.497 -0.049 - 2TET H28 78 2.288 3.012 -0.022 - 2TET H29 79 2.238 3.236 -0.061 - 2TET H30 80 2.065 3.305 -0.232 - 2TET H31 81 2.005 2.893 -0.328 - 2TET H32 82 1.886 3.240 -0.384 - 2TET H33 83 1.822 2.962 -0.338 - 2TET H34 84 1.906 3.134 -0.619 - 2TET H35 85 2.035 3.032 -0.560 - 2TET H36 86 2.063 3.202 -0.551 - 2TET H37 87 1.974 2.918 0.063 - 2TET H38 88 1.733 2.980 0.104 - 3TET C45 89 1.686 3.076 -0.444 - 3TET O5 90 1.659 3.183 -0.497 - 3TET C46 91 1.582 2.969 -0.451 - 3TET C47 92 1.606 2.846 -0.386 - 3TET C48 93 1.513 2.741 -0.405 - 3TET C49 94 1.394 2.754 -0.487 - 3TET C50 95 1.297 2.642 -0.511 - 3TET C51 96 1.155 2.649 -0.505 - 3TET C52 97 1.081 2.539 -0.545 - 3TET C53 98 1.139 2.416 -0.568 - 3TET O6 99 1.061 2.311 -0.594 - 3TET C54 100 1.111 2.180 -0.557 - 3TET C55 101 1.277 2.405 -0.566 - 3TET C56 102 1.359 2.520 -0.538 - 3TET C57 103 1.093 2.772 -0.465 - 3TET C58 104 1.001 2.829 -0.551 - 3TET C59 105 0.931 2.940 -0.507 - 3TET C60 106 0.948 2.999 -0.384 - 3TET C61 107 1.041 2.944 -0.297 - 3TET C62 108 1.116 2.833 -0.336 - 3TET C63 109 1.063 3.018 -0.164 - 3TET N3 110 1.198 3.068 -0.163 - 3TET C64 111 1.031 2.934 -0.040 - 3TET C65 112 1.371 2.881 -0.544 - 3TET C66 113 1.460 2.992 -0.523 - 3TET H39 114 1.699 2.820 -0.338 - 3TET H40 115 1.542 2.645 -0.365 - 3TET H41 116 0.972 2.541 -0.551 - 3TET H42 117 1.178 2.153 -0.639 - 3TET H43 118 1.034 2.104 -0.557 - 3TET H44 119 1.164 2.178 -0.461 - 3TET H45 120 1.332 2.314 -0.586 - 3TET H46 121 1.467 2.515 -0.539 - 3TET H47 122 0.988 2.790 -0.651 - 3TET H48 123 0.859 2.972 -0.583 - 3TET H49 124 0.886 3.084 -0.356 - 3TET H50 125 1.192 2.801 -0.266 - 3TET H51 126 0.996 3.104 -0.165 - 3TET H52 127 1.272 3.001 -0.143 - 3TET H53 128 1.019 3.004 0.044 - 3TET H54 129 1.102 2.855 -0.014 - 3TET H55 130 0.934 2.887 -0.056 - 3TET H56 131 1.276 2.899 -0.595 - 3TET H57 132 1.432 3.089 -0.563 - 4TET C67 133 1.230 3.201 -0.192 - 4TET O7 134 1.138 3.278 -0.213 - 4TET C68 135 1.370 3.240 -0.173 - 4TET C69 136 1.474 3.151 -0.182 - 4TET C70 137 1.600 3.189 -0.144 - 4TET C71 138 1.633 3.320 -0.102 - 4TET C72 139 1.772 3.358 -0.067 - 4TET C73 140 1.835 3.472 -0.118 - 4TET C74 141 1.963 3.513 -0.068 - 4TET C75 142 2.032 3.439 0.032 - 4TET O8 143 2.162 3.472 0.078 - 4TET C76 144 2.248 3.527 -0.023 - 4TET C77 145 1.966 3.329 0.078 - 4TET C78 146 1.843 3.283 0.029 - 4TET C79 147 1.779 3.556 -0.228 - 4TET C80 148 1.759 3.694 -0.210 - 4TET C81 149 1.715 3.777 -0.313 - 4TET C82 150 1.671 3.730 -0.435 - 4TET C83 151 1.688 3.590 -0.459 - 4TET C84 152 1.734 3.505 -0.353 - 4TET C85 153 1.656 3.535 -0.596 - 4TET N4 154 1.551 3.435 -0.579 - 4TET C86 155 1.774 3.468 -0.665 - 4TET C87 156 1.528 3.412 -0.107 - 4TET C88 157 1.397 3.374 -0.136 - 4TET H58 158 1.456 3.051 -0.220 - 4TET H59 159 1.678 3.114 -0.154 - 4TET H60 160 2.006 3.602 -0.113 - 4TET H61 161 2.225 3.630 -0.054 - 4TET H62 162 2.246 3.462 -0.111 - 4TET H63 163 2.344 3.532 0.029 - 4TET H64 164 2.014 3.271 0.157 - 4TET H65 165 1.795 3.194 0.068 - 4TET H66 166 1.765 3.731 -0.108 - 4TET H67 167 1.690 3.880 -0.288 - 4TET H68 168 1.629 3.792 -0.513 - 4TET H69 169 1.749 3.398 -0.367 - 4TET H70 170 1.613 3.612 -0.661 - 4TET H71 171 1.576 3.341 -0.550 - 4TET H72 172 1.740 3.415 -0.754 - 4TET H73 173 1.816 3.391 -0.600 - 4TET H74 174 1.847 3.544 -0.694 - 4TET H75 175 1.547 3.518 -0.087 - 4TET H76 176 1.323 3.452 -0.147 - 5CAP C89 177 0.977 3.459 0.883 - 5CAP O9 178 0.950 3.368 0.772 - 5CAP H77 179 1.034 3.405 0.960 - 5CAP H78 180 0.887 3.514 0.915 - 5CAP H79 181 1.048 3.535 0.851 - 6CAP C90 182 1.117 3.448 -0.520 - 6CAP C91 183 1.205 3.353 -0.608 - 6CAP C92 184 1.189 3.383 -0.757 - 6CAP C93 185 1.158 3.207 -0.577 - 6CAP O10 186 1.343 3.344 -0.566 - 6CAP C94 187 1.420 3.453 -0.578 - 6CAP O11 188 1.373 3.570 -0.589 - 6CAP H80 189 1.161 3.460 -0.421 - 6CAP H81 190 1.015 3.409 -0.512 - 6CAP H82 191 1.110 3.547 -0.566 - 6CAP H83 192 1.196 3.492 -0.768 - 6CAP H84 193 1.092 3.358 -0.801 - 6CAP H85 194 1.267 3.325 -0.808 - 6CAP H86 195 1.185 3.176 -0.477 - 6CAP H87 196 1.050 3.194 -0.589 - 6CAP H88 197 1.205 3.131 -0.641 - 4.32096 4.32096 4.32096 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 251200.0 - 197 - 1TET C1 1 1.443 2.726 0.419 - 1TET O1 2 1.451 2.780 0.312 - 1TET C2 3 1.325 2.634 0.441 - 1TET C3 4 1.288 2.597 0.570 - 1TET C4 5 1.179 2.507 0.589 - 1TET C5 6 1.102 2.450 0.486 - 1TET C6 7 0.997 2.352 0.512 - 1TET C7 8 1.011 2.248 0.604 - 1TET C8 9 0.905 2.169 0.630 - 1TET C9 10 0.779 2.190 0.569 - 1TET O2 11 0.677 2.104 0.596 - 1TET C10 12 0.542 2.134 0.539 - 1TET C11 13 0.770 2.298 0.479 - 1TET C12 14 0.882 2.375 0.444 - 1TET C13 15 1.134 2.210 0.675 - 1TET C14 16 1.134 2.172 0.815 - 1TET C15 17 1.246 2.096 0.865 - 1TET C16 18 1.358 2.073 0.787 - 1TET C17 19 1.359 2.113 0.657 - 1TET C18 20 1.250 2.185 0.600 - 1TET C19 21 1.481 2.077 0.574 - 1TET N1 22 1.553 2.204 0.553 - 1TET C20 23 1.437 2.014 0.438 - 1TET C21 24 1.138 2.502 0.356 - 1TET C22 25 1.248 2.583 0.339 - 1TET H1 26 1.340 2.632 0.659 - 1TET H2 27 1.161 2.477 0.691 - 1TET H3 28 0.914 2.086 0.699 - 1TET H4 29 0.538 2.124 0.430 - 1TET H5 30 0.517 2.240 0.550 - 1TET H6 31 0.472 2.070 0.593 - 1TET H7 32 0.679 2.316 0.424 - 1TET H8 33 0.872 2.451 0.368 - 1TET H9 34 1.049 2.184 0.882 - 1TET H10 35 1.256 2.070 0.970 - 1TET H11 36 1.447 2.030 0.831 - 1TET H12 37 1.261 2.222 0.499 - 1TET H13 38 1.544 2.005 0.626 - 1TET H14 39 1.506 2.294 0.564 - 1TET H15 40 1.529 1.980 0.390 - 1TET H16 41 1.397 2.090 0.370 - 1TET H17 42 1.368 1.929 0.443 - 1TET H18 43 1.075 2.468 0.274 - 1TET H19 44 1.279 2.616 0.240 - 2TET C23 45 1.688 2.206 0.516 - 2TET O3 46 1.747 2.103 0.497 - 2TET C24 47 1.754 2.331 0.469 - 2TET C25 48 1.839 2.335 0.356 - 2TET C26 49 1.903 2.459 0.319 - 2TET C27 50 1.893 2.579 0.400 - 2TET C28 51 1.959 2.708 0.365 - 2TET C29 52 1.958 2.755 0.235 - 2TET C30 53 2.038 2.869 0.205 - 2TET C31 54 2.130 2.932 0.299 - 2TET O4 55 2.219 3.027 0.266 - 2TET C32 56 2.259 3.118 0.364 - 2TET C33 57 2.122 2.871 0.428 - 2TET C34 58 2.034 2.769 0.464 - 2TET C35 59 1.894 2.691 0.120 - 2TET C36 60 1.961 2.659 0.001 - 2TET C37 61 1.896 2.593 -0.103 - 2TET C38 62 1.765 2.557 -0.094 - 2TET C39 63 1.693 2.597 0.021 - 2TET C40 64 1.758 2.665 0.120 - 2TET C41 65 1.547 2.572 0.023 - 2TET N2 66 1.479 2.697 0.034 - 2TET C42 67 1.516 2.487 0.144 - 2TET C43 68 1.813 2.567 0.514 - 2TET C44 69 1.740 2.451 0.543 - 2TET H20 70 1.859 2.243 0.301 - 2TET H21 71 1.965 2.455 0.229 - 2TET H22 72 2.039 2.906 0.103 - 2TET H23 73 2.346 3.083 0.421 - 2TET H24 74 2.177 3.143 0.432 - 2TET H25 75 2.285 3.216 0.322 - 2TET H26 76 2.181 2.911 0.510 - 2TET H27 77 2.037 2.729 0.564 - 2TET H28 78 2.066 2.682 -0.005 - 2TET H29 79 1.948 2.573 -0.196 - 2TET H30 80 1.717 2.501 -0.175 - 2TET H31 81 1.702 2.694 0.208 - 2TET H32 82 1.512 2.512 -0.062 - 2TET H33 83 1.489 2.748 0.123 - 2TET H34 84 1.408 2.467 0.143 - 2TET H35 85 1.539 2.541 0.237 - 2TET H36 86 1.573 2.395 0.144 - 2TET H37 87 1.803 2.654 0.579 - 2TET H38 88 1.681 2.460 0.633 - 3TET C45 89 1.409 2.760 -0.064 - 3TET O5 90 1.400 2.700 -0.171 - 3TET C46 91 1.334 2.889 -0.035 - 3TET C47 92 1.228 2.925 -0.115 - 3TET C48 93 1.158 3.040 -0.099 - 3TET C49 94 1.189 3.130 0.006 - 3TET C50 95 1.121 3.257 0.032 - 3TET C51 96 1.105 3.355 -0.074 - 3TET C52 97 1.030 3.471 -0.056 - 3TET C53 98 0.985 3.500 0.075 - 3TET O6 99 0.918 3.612 0.110 - 3TET C54 100 0.912 3.722 0.011 - 3TET C55 101 1.004 3.408 0.180 - 3TET C56 102 1.064 3.281 0.158 - 3TET C57 103 1.146 3.332 -0.212 - 3TET C58 104 1.051 3.329 -0.317 - 3TET C59 105 1.094 3.338 -0.451 - 3TET C60 106 1.228 3.333 -0.480 - 3TET C61 107 1.326 3.323 -0.379 - 3TET C62 108 1.283 3.319 -0.250 - 3TET C63 109 1.475 3.310 -0.405 - 3TET N3 110 1.510 3.415 -0.491 - 3TET C64 111 1.508 3.176 -0.471 - 3TET C65 112 1.287 3.090 0.090 - 3TET C66 113 1.364 2.973 0.069 - 3TET H39 114 1.207 2.870 -0.206 - 3TET H40 115 1.080 3.067 -0.169 - 3TET H41 116 1.009 3.538 -0.138 - 3TET H42 117 0.871 3.812 0.056 - 3TET H43 118 0.841 3.696 -0.069 - 3TET H44 119 1.012 3.738 -0.031 - 3TET H45 120 0.964 3.429 0.279 - 3TET H46 121 1.058 3.213 0.241 - 3TET H47 122 0.946 3.331 -0.294 - 3TET H48 123 1.023 3.330 -0.533 - 3TET H49 124 1.260 3.324 -0.584 - 3TET H50 125 1.345 3.307 -0.162 - 3TET H51 126 1.531 3.313 -0.312 - 3TET H52 127 1.485 3.410 -0.590 - 3TET H53 128 1.487 3.092 -0.402 - 3TET H54 129 1.614 3.166 -0.496 - 3TET H55 130 1.446 3.165 -0.560 - 3TET H56 131 1.314 3.162 0.168 - 3TET H57 132 1.444 2.953 0.140 - 4TET C67 133 1.589 3.519 -0.458 - 4TET O7 134 1.632 3.529 -0.343 - 4TET C68 135 1.615 3.635 -0.546 - 4TET C69 136 1.722 3.718 -0.526 - 4TET C70 137 1.741 3.833 -0.601 - 4TET C71 138 1.662 3.864 -0.710 - 4TET C72 139 1.675 3.984 -0.795 - 4TET C73 140 1.663 3.988 -0.937 - 4TET C74 141 1.679 4.107 -1.008 - 4TET C75 142 1.709 4.227 -0.942 - 4TET O8 143 1.713 4.355 -0.998 - 4TET C76 144 1.781 4.357 -1.129 - 4TET C77 145 1.716 4.226 -0.796 - 4TET C78 146 1.704 4.102 -0.728 - 4TET C79 147 1.643 3.866 -1.019 - 4TET C80 148 1.535 3.863 -1.111 - 4TET C81 149 1.513 3.740 -1.179 - 4TET C82 150 1.589 3.628 -1.154 - 4TET C83 151 1.691 3.627 -1.057 - 4TET C84 152 1.722 3.748 -0.992 - 4TET C85 153 1.770 3.498 -1.027 - 4TET N4 154 1.731 3.454 -0.898 - 4TET C86 155 1.925 3.508 -1.026 - 4TET C87 156 1.553 3.777 -0.736 - 4TET C88 157 1.529 3.666 -0.651 - 4TET H58 158 1.799 3.703 -0.452 - 4TET H59 159 1.821 3.902 -0.575 - 4TET H60 160 1.667 4.102 -1.115 - 4TET H61 161 1.723 4.306 -1.207 - 4TET H62 162 1.878 4.308 -1.126 - 4TET H63 163 1.793 4.462 -1.161 - 4TET H64 164 1.725 4.313 -0.733 - 4TET H65 165 1.720 4.092 -0.622 - 4TET H66 166 1.462 3.942 -1.127 - 4TET H67 167 1.439 3.730 -1.259 - 4TET H68 168 1.556 3.539 -1.206 - 4TET H69 169 1.799 3.753 -0.917 - 4TET H70 170 1.742 3.428 -1.105 - 4TET H71 171 1.754 3.512 -0.818 - 4TET H72 172 1.954 3.583 -0.951 - 4TET H73 173 1.964 3.531 -1.125 - 4TET H74 174 1.969 3.411 -1.005 - 4TET H75 175 1.488 3.797 -0.820 - 4TET H76 176 1.440 3.607 -0.669 - 5CAP C89 177 1.593 2.862 0.550 - 5CAP O9 178 1.536 2.734 0.526 - 5CAP H77 179 1.511 2.932 0.568 - 5CAP H78 180 1.652 2.894 0.464 - 5CAP H79 181 1.661 2.856 0.636 - 6CAP C90 182 1.432 3.138 -0.889 - 6CAP C91 183 1.432 3.254 -0.985 - 6CAP C92 184 1.325 3.362 -0.957 - 6CAP C93 185 1.408 3.200 -1.128 - 6CAP O10 186 1.561 3.317 -0.994 - 6CAP C94 187 1.614 3.380 -0.883 - 6CAP O11 188 1.566 3.380 -0.773 - 6CAP H80 189 1.521 3.075 -0.896 - 6CAP H81 190 1.341 3.081 -0.912 - 6CAP H82 191 1.425 3.177 -0.787 - 6CAP H83 192 1.331 3.411 -0.859 - 6CAP H84 193 1.224 3.322 -0.962 - 6CAP H85 194 1.330 3.441 -1.033 - 6CAP H86 195 1.438 3.276 -1.200 - 6CAP H87 196 1.478 3.117 -1.139 - 6CAP H88 197 1.307 3.160 -1.140 - 4.32176 4.32176 4.32176 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252000.0 - 197 - 1TET C1 1 0.580 3.116 0.633 - 1TET O1 2 0.560 3.160 0.745 - 1TET C2 3 0.689 3.012 0.617 - 1TET C3 4 0.744 2.987 0.490 - 1TET C4 5 0.842 2.892 0.474 - 1TET C5 6 0.893 2.818 0.582 - 1TET C6 7 0.992 2.710 0.554 - 1TET C7 8 1.114 2.731 0.480 - 1TET C8 9 1.188 2.616 0.450 - 1TET C9 10 1.145 2.486 0.487 - 1TET O2 11 1.231 2.385 0.445 - 1TET C10 12 1.286 2.314 0.556 - 1TET C11 13 1.034 2.473 0.566 - 1TET C12 14 0.964 2.577 0.601 - 1TET C13 15 1.176 2.864 0.458 - 1TET C14 16 1.184 2.965 0.561 - 1TET C15 17 1.249 3.082 0.544 - 1TET C16 18 1.300 3.116 0.416 - 1TET C17 19 1.290 3.027 0.309 - 1TET C18 20 1.239 2.896 0.332 - 1TET C19 21 1.326 3.070 0.166 - 1TET N1 22 1.458 3.014 0.143 - 1TET C20 23 1.319 3.221 0.141 - 1TET C21 24 0.840 2.844 0.708 - 1TET C22 25 0.747 2.946 0.729 - 1TET H1 26 0.703 3.046 0.409 - 1TET H2 27 0.876 2.870 0.374 - 1TET H3 28 1.284 2.623 0.398 - 1TET H4 29 1.217 2.301 0.639 - 1TET H5 30 1.379 2.359 0.595 - 1TET H6 31 1.314 2.212 0.528 - 1TET H7 32 1.016 2.371 0.599 - 1TET H8 33 0.872 2.562 0.658 - 1TET H9 34 1.150 2.945 0.663 - 1TET H10 35 1.250 3.160 0.618 - 1TET H11 36 1.338 3.218 0.413 - 1TET H12 37 1.259 2.823 0.255 - 1TET H13 38 1.249 3.030 0.100 - 1TET H14 39 1.514 3.008 0.228 - 1TET H15 40 1.354 3.237 0.039 - 1TET H16 41 1.389 3.269 0.209 - 1TET H17 42 1.220 3.267 0.148 - 1TET H18 43 0.881 2.795 0.795 - 1TET H19 44 0.717 2.971 0.830 - 2TET C23 45 1.495 2.927 0.042 - 2TET O3 46 1.408 2.896 -0.044 - 2TET C24 47 1.635 2.887 0.036 - 2TET C25 48 1.667 2.769 -0.024 - 2TET C26 49 1.799 2.714 -0.008 - 2TET C27 50 1.896 2.785 0.059 - 2TET C28 51 2.032 2.731 0.051 - 2TET C29 52 2.141 2.805 0.003 - 2TET C30 53 2.270 2.751 -0.011 - 2TET C31 54 2.294 2.618 0.036 - 2TET O4 55 2.415 2.555 0.041 - 2TET C32 56 2.433 2.475 -0.080 - 2TET C33 57 2.184 2.545 0.090 - 2TET C34 58 2.060 2.600 0.096 - 2TET C35 59 2.123 2.941 -0.054 - 2TET C36 60 2.180 3.056 0.004 - 2TET C37 61 2.150 3.181 -0.039 - 2TET C38 62 2.065 3.201 -0.151 - 2TET C39 63 2.016 3.086 -0.214 - 2TET C40 64 2.035 2.954 -0.165 - 2TET C41 65 1.939 3.103 -0.343 - 2TET N2 66 1.817 3.019 -0.342 - 2TET C42 67 2.026 3.066 -0.465 - 2TET C43 68 1.866 2.904 0.120 - 2TET C44 69 1.739 2.961 0.102 - 2TET H20 70 1.602 2.703 -0.081 - 2TET H21 71 1.811 2.612 -0.046 - 2TET H22 72 2.352 2.802 -0.060 - 2TET H23 73 2.341 2.417 -0.096 - 2TET H24 74 2.520 2.409 -0.072 - 2TET H25 75 2.459 2.536 -0.168 - 2TET H26 76 2.199 2.447 0.132 - 2TET H27 77 1.986 2.537 0.146 - 2TET H28 78 2.241 3.053 0.094 - 2TET H29 79 2.197 3.267 0.010 - 2TET H30 80 2.051 3.304 -0.187 - 2TET H31 81 1.992 2.867 -0.213 - 2TET H32 82 1.909 3.208 -0.347 - 2TET H33 83 1.817 2.935 -0.284 - 2TET H34 84 2.114 3.132 -0.471 - 2TET H35 85 1.982 3.098 -0.560 - 2TET H36 86 2.060 2.962 -0.466 - 2TET H37 87 1.948 2.955 0.169 - 2TET H38 88 1.719 3.057 0.150 - 3TET C45 89 1.707 3.049 -0.409 - 3TET O5 90 1.699 3.153 -0.475 - 3TET C46 91 1.609 2.951 -0.428 - 3TET C47 92 1.622 2.821 -0.370 - 3TET C48 93 1.526 2.724 -0.388 - 3TET C49 94 1.416 2.740 -0.473 - 3TET C50 95 1.313 2.634 -0.495 - 3TET C51 96 1.176 2.661 -0.529 - 3TET C52 97 1.097 2.548 -0.569 - 3TET C53 98 1.143 2.422 -0.576 - 3TET O6 99 1.072 2.314 -0.621 - 3TET C54 100 0.942 2.299 -0.575 - 3TET C55 101 1.271 2.392 -0.556 - 3TET C56 102 1.355 2.502 -0.514 - 3TET C57 103 1.106 2.788 -0.515 - 3TET C58 104 1.018 2.835 -0.614 - 3TET C59 105 0.946 2.958 -0.604 - 3TET C60 106 0.956 3.030 -0.479 - 3TET C61 107 1.041 2.985 -0.377 - 3TET C62 108 1.115 2.862 -0.400 - 3TET C63 109 1.056 3.059 -0.245 - 3TET N3 110 1.194 3.104 -0.240 - 3TET C64 111 1.019 2.976 -0.124 - 3TET C65 112 1.401 2.869 -0.530 - 3TET C66 113 1.498 2.971 -0.510 - 3TET H39 114 1.713 2.800 -0.316 - 3TET H40 115 1.534 2.627 -0.338 - 3TET H41 116 0.995 2.573 -0.594 - 3TET H42 117 0.883 2.388 -0.595 - 3TET H43 118 0.938 2.276 -0.468 - 3TET H44 119 0.899 2.218 -0.636 - 3TET H45 120 1.315 2.295 -0.579 - 3TET H46 121 1.459 2.482 -0.492 - 3TET H47 122 1.010 2.772 -0.702 - 3TET H48 123 0.877 2.990 -0.681 - 3TET H49 124 0.903 3.123 -0.467 - 3TET H50 125 1.189 2.829 -0.326 - 3TET H51 126 0.985 3.142 -0.248 - 3TET H52 127 1.266 3.033 -0.239 - 3TET H53 128 1.016 3.035 -0.032 - 3TET H54 129 1.096 2.898 -0.119 - 3TET H55 130 0.923 2.926 -0.138 - 3TET H56 131 1.318 2.901 -0.592 - 3TET H57 132 1.485 3.066 -0.562 - 4TET C67 133 1.227 3.237 -0.237 - 4TET O7 134 1.135 3.318 -0.252 - 4TET C68 135 1.365 3.280 -0.212 - 4TET C69 136 1.475 3.200 -0.199 - 4TET C70 137 1.599 3.249 -0.164 - 4TET C71 138 1.629 3.384 -0.157 - 4TET C72 139 1.755 3.435 -0.117 - 4TET C73 140 1.832 3.535 -0.178 - 4TET C74 141 1.953 3.572 -0.129 - 4TET C75 142 2.006 3.516 -0.008 - 4TET O8 143 2.123 3.564 0.045 - 4TET C76 144 2.233 3.580 -0.048 - 4TET C77 145 1.924 3.420 0.061 - 4TET C78 146 1.801 3.377 0.005 - 4TET C79 147 1.787 3.590 -0.304 - 4TET C80 148 1.777 3.728 -0.321 - 4TET C81 149 1.750 3.781 -0.446 - 4TET C82 150 1.748 3.692 -0.558 - 4TET C83 151 1.758 3.555 -0.538 - 4TET C84 152 1.772 3.508 -0.411 - 4TET C85 153 1.741 3.459 -0.655 - 4TET N4 154 1.623 3.375 -0.639 - 4TET C86 155 1.866 3.368 -0.670 - 4TET C87 156 1.523 3.473 -0.179 - 4TET C88 157 1.392 3.420 -0.198 - 4TET H58 158 1.458 3.094 -0.219 - 4TET H59 159 1.676 3.176 -0.141 - 4TET H60 160 1.995 3.649 -0.192 - 4TET H61 161 2.220 3.670 -0.111 - 4TET H62 162 2.243 3.488 -0.107 - 4TET H63 163 2.332 3.590 -0.002 - 4TET H64 164 1.970 3.372 0.146 - 4TET H65 165 1.741 3.305 0.062 - 4TET H66 166 1.767 3.801 -0.241 - 4TET H67 167 1.729 3.887 -0.457 - 4TET H68 168 1.727 3.736 -0.655 - 4TET H69 169 1.764 3.401 -0.390 - 4TET H70 170 1.724 3.519 -0.745 - 4TET H71 171 1.635 3.294 -0.576 - 4TET H72 172 1.886 3.309 -0.580 - 4TET H73 173 1.952 3.427 -0.701 - 4TET H74 174 1.849 3.297 -0.752 - 4TET H75 175 1.536 3.581 -0.179 - 4TET H76 176 1.313 3.491 -0.221 - 5CAP C89 177 0.443 3.282 0.534 - 5CAP O9 178 0.540 3.179 0.521 - 5CAP H77 179 0.481 3.357 0.604 - 5CAP H78 180 0.356 3.242 0.588 - 5CAP H79 181 0.407 3.331 0.444 - 6CAP C90 182 1.208 3.443 -0.618 - 6CAP C91 183 1.267 3.317 -0.691 - 6CAP C92 184 1.237 3.325 -0.842 - 6CAP C93 185 1.188 3.197 -0.639 - 6CAP O10 186 1.408 3.301 -0.654 - 6CAP C94 187 1.499 3.395 -0.689 - 6CAP O11 188 1.484 3.487 -0.764 - 6CAP H80 189 1.100 3.451 -0.632 - 6CAP H81 190 1.245 3.535 -0.664 - 6CAP H82 191 1.236 3.441 -0.512 - 6CAP H83 192 1.288 3.243 -0.895 - 6CAP H84 193 1.277 3.417 -0.887 - 6CAP H85 194 1.132 3.325 -0.871 - 6CAP H86 195 1.239 3.105 -0.670 - 6CAP H87 196 1.183 3.185 -0.530 - 6CAP H88 197 1.088 3.202 -0.684 - 4.33335 4.33335 4.33335 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254200.0 - 197 - 1TET C1 1 1.568 2.369 0.718 - 1TET O1 2 1.635 2.435 0.800 - 1TET C2 3 1.421 2.386 0.719 - 1TET C3 4 1.349 2.303 0.631 - 1TET C4 5 1.211 2.305 0.639 - 1TET C5 6 1.138 2.389 0.733 - 1TET C6 7 0.990 2.384 0.735 - 1TET C7 8 0.909 2.394 0.621 - 1TET C8 9 0.770 2.383 0.640 - 1TET C9 10 0.713 2.371 0.769 - 1TET O2 11 0.577 2.372 0.772 - 1TET C10 12 0.505 2.354 0.891 - 1TET C11 13 0.795 2.371 0.878 - 1TET C12 14 0.931 2.385 0.864 - 1TET C13 15 0.957 2.422 0.486 - 1TET C14 16 0.924 2.340 0.379 - 1TET C15 17 0.960 2.382 0.251 - 1TET C16 18 1.024 2.502 0.226 - 1TET C17 19 1.069 2.579 0.335 - 1TET C18 20 1.038 2.540 0.461 - 1TET C19 21 1.142 2.707 0.298 - 1TET N1 22 1.279 2.694 0.349 - 1TET C20 23 1.085 2.825 0.372 - 1TET C21 24 1.215 2.466 0.824 - 1TET C22 25 1.353 2.472 0.809 - 1TET H1 26 1.389 2.233 0.558 - 1TET H2 27 1.158 2.242 0.569 - 1TET H3 28 0.696 2.382 0.560 - 1TET H4 29 0.512 2.442 0.954 - 1TET H5 30 0.546 2.271 0.950 - 1TET H6 31 0.402 2.325 0.869 - 1TET H7 32 0.747 2.369 0.976 - 1TET H8 33 0.993 2.392 0.953 - 1TET H9 34 0.872 2.248 0.403 - 1TET H10 35 0.928 2.321 0.168 - 1TET H11 36 1.049 2.524 0.122 - 1TET H12 37 1.068 2.595 0.549 - 1TET H13 38 1.143 2.718 0.190 - 1TET H14 39 1.289 2.658 0.444 - 1TET H15 40 0.981 2.838 0.342 - 1TET H16 41 1.139 2.914 0.341 - 1TET H17 42 1.090 2.814 0.481 - 1TET H18 43 1.163 2.526 0.897 - 1TET H19 44 1.402 2.530 0.886 - 2TET C23 45 1.392 2.760 0.299 - 2TET O3 46 1.393 2.826 0.193 - 2TET C24 47 1.524 2.758 0.370 - 2TET C25 48 1.620 2.862 0.356 - 2TET C26 49 1.742 2.857 0.415 - 2TET C27 50 1.777 2.753 0.500 - 2TET C28 51 1.914 2.750 0.561 - 2TET C29 52 2.034 2.799 0.499 - 2TET C30 53 2.160 2.787 0.564 - 2TET C31 54 2.172 2.728 0.690 - 2TET O4 55 2.304 2.721 0.740 - 2TET C32 56 2.326 2.663 0.868 - 2TET C33 57 2.049 2.680 0.751 - 2TET C34 58 1.926 2.695 0.694 - 2TET C35 59 2.046 2.853 0.362 - 2TET C36 60 2.115 2.974 0.344 - 2TET C37 61 2.145 3.021 0.216 - 2TET C38 62 2.102 2.955 0.105 - 2TET C39 63 2.033 2.835 0.117 - 2TET C40 64 1.996 2.782 0.250 - 2TET C41 65 1.989 2.756 -0.006 - 2TET N2 66 1.858 2.813 -0.040 - 2TET C42 67 1.974 2.604 0.016 - 2TET C43 68 1.683 2.652 0.525 - 2TET C44 69 1.553 2.662 0.467 - 2TET H20 70 1.595 2.945 0.290 - 2TET H21 71 1.810 2.940 0.402 - 2TET H22 72 2.247 2.827 0.510 - 2TET H23 73 2.427 2.684 0.904 - 2TET H24 74 2.308 2.556 0.874 - 2TET H25 75 2.256 2.710 0.938 - 2TET H26 76 2.061 2.625 0.843 - 2TET H27 77 1.837 2.655 0.740 - 2TET H28 78 2.152 3.032 0.427 - 2TET H29 79 2.201 3.113 0.202 - 2TET H30 80 2.123 2.982 0.002 - 2TET H31 81 1.938 2.693 0.270 - 2TET H32 82 2.064 2.769 -0.085 - 2TET H33 83 1.789 2.809 0.035 - 2TET H34 84 2.071 2.562 0.040 - 2TET H35 85 1.939 2.566 -0.081 - 2TET H36 86 1.894 2.575 0.086 - 2TET H37 87 1.703 2.574 0.597 - 2TET H38 88 1.477 2.593 0.501 - 3TET C45 89 1.844 2.907 -0.133 - 3TET O5 90 1.937 2.945 -0.209 - 3TET C46 91 1.704 2.960 -0.158 - 3TET C47 92 1.600 2.927 -0.070 - 3TET C48 93 1.476 2.994 -0.096 - 3TET C49 94 1.450 3.072 -0.205 - 3TET C50 95 1.322 3.133 -0.239 - 3TET C51 96 1.260 3.106 -0.362 - 3TET C52 97 1.143 3.172 -0.390 - 3TET C53 98 1.089 3.266 -0.297 - 3TET O6 99 0.963 3.324 -0.325 - 3TET C54 100 0.931 3.443 -0.260 - 3TET C55 101 1.148 3.283 -0.171 - 3TET C56 102 1.264 3.210 -0.143 - 3TET C57 103 1.304 3.016 -0.471 - 3TET C58 104 1.349 2.891 -0.435 - 3TET C59 105 1.393 2.800 -0.527 - 3TET C60 106 1.394 2.836 -0.660 - 3TET C61 107 1.349 2.964 -0.701 - 3TET C62 108 1.306 3.060 -0.606 - 3TET C63 109 1.357 3.009 -0.843 - 3TET N3 110 1.446 3.128 -0.838 - 3TET C64 111 1.218 3.048 -0.902 - 3TET C65 112 1.552 3.090 -0.297 - 3TET C66 113 1.679 3.036 -0.275 - 3TET H39 114 1.618 2.864 0.016 - 3TET H40 115 1.402 2.966 -0.021 - 3TET H41 116 1.097 3.164 -0.488 - 3TET H42 117 1.003 3.518 -0.294 - 3TET H43 118 0.929 3.433 -0.152 - 3TET H44 119 0.833 3.481 -0.291 - 3TET H45 120 1.103 3.335 -0.087 - 3TET H46 121 1.314 3.222 -0.048 - 3TET H47 122 1.356 2.869 -0.329 - 3TET H48 123 1.440 2.707 -0.498 - 3TET H49 124 1.431 2.766 -0.734 - 3TET H50 125 1.284 3.160 -0.641 - 3TET H51 126 1.405 2.927 -0.898 - 3TET H52 127 1.410 3.215 -0.798 - 3TET H53 128 1.143 2.970 -0.883 - 3TET H54 129 1.229 3.057 -1.011 - 3TET H55 130 1.189 3.139 -0.848 - 3TET H56 131 1.538 3.141 -0.391 - 3TET H57 132 1.762 3.051 -0.343 - 4TET C67 133 1.552 3.145 -0.926 - 4TET O7 134 1.577 3.061 -1.009 - 4TET C68 135 1.630 3.271 -0.928 - 4TET C69 136 1.728 3.307 -1.029 - 4TET C70 137 1.802 3.428 -1.031 - 4TET C71 138 1.779 3.525 -0.934 - 4TET C72 139 1.849 3.657 -0.943 - 4TET C73 140 1.791 3.787 -0.923 - 4TET C74 141 1.875 3.905 -0.930 - 4TET C75 142 2.010 3.903 -0.963 - 4TET O8 143 2.100 4.006 -0.958 - 4TET C76 144 2.061 4.129 -0.905 - 4TET C77 145 2.066 3.774 -0.981 - 4TET C78 146 1.985 3.656 -0.974 - 4TET C79 147 1.647 3.807 -0.904 - 4TET C80 148 1.597 3.892 -0.808 - 4TET C81 149 1.456 3.908 -0.790 - 4TET C82 150 1.373 3.831 -0.869 - 4TET C83 151 1.420 3.740 -0.962 - 4TET C84 152 1.556 3.741 -0.989 - 4TET C85 153 1.319 3.651 -1.026 - 4TET N4 154 1.330 3.520 -0.965 - 4TET C86 155 1.325 3.631 -1.179 - 4TET C87 156 1.681 3.499 -0.835 - 4TET C88 157 1.613 3.375 -0.834 - 4TET H58 158 1.741 3.243 -1.116 - 4TET H59 159 1.872 3.452 -1.111 - 4TET H60 160 1.824 3.998 -0.907 - 4TET H61 161 2.012 4.130 -0.807 - 4TET H62 162 1.990 4.172 -0.976 - 4TET H63 163 2.149 4.194 -0.899 - 4TET H64 164 2.171 3.761 -1.007 - 4TET H65 165 2.038 3.562 -0.990 - 4TET H66 166 1.654 3.954 -0.740 - 4TET H67 167 1.412 3.978 -0.719 - 4TET H68 168 1.267 3.840 -0.849 - 4TET H69 169 1.601 3.680 -1.066 - 4TET H70 170 1.224 3.699 -1.000 - 4TET H71 171 1.417 3.471 -0.986 - 4TET H72 172 1.406 3.561 -1.199 - 4TET H73 173 1.353 3.720 -1.236 - 4TET H74 174 1.227 3.601 -1.217 - 4TET H75 175 1.660 3.571 -0.757 - 4TET H76 176 1.544 3.353 -0.752 - 5CAP C89 177 1.754 2.239 0.660 - 5CAP O9 178 1.619 2.281 0.635 - 5CAP H77 179 1.779 2.157 0.592 - 5CAP H78 180 1.767 2.211 0.765 - 5CAP H79 181 1.827 2.318 0.644 - 6CAP C90 182 1.056 3.412 -0.640 - 6CAP C91 183 1.109 3.550 -0.674 - 6CAP C92 184 1.220 3.589 -0.577 - 6CAP C93 185 0.995 3.657 -0.665 - 6CAP O10 186 1.153 3.558 -0.806 - 6CAP C94 187 1.261 3.482 -0.850 - 6CAP O11 188 1.290 3.376 -0.802 - 6CAP H80 189 0.985 3.418 -0.557 - 6CAP H81 190 1.131 3.339 -0.610 - 6CAP H82 191 1.001 3.369 -0.724 - 6CAP H83 192 1.175 3.588 -0.478 - 6CAP H84 193 1.263 3.687 -0.597 - 6CAP H85 194 1.305 3.519 -0.586 - 6CAP H86 195 0.950 3.654 -0.566 - 6CAP H87 196 1.024 3.757 -0.695 - 6CAP H88 197 0.917 3.621 -0.733 - 4.32713 4.32713 4.32713 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 255200.0 - 197 - 1TET C1 1 1.575 2.512 0.829 - 1TET O1 2 1.612 2.589 0.915 - 1TET C2 3 1.428 2.501 0.799 - 1TET C3 4 1.383 2.411 0.698 - 1TET C4 5 1.244 2.389 0.680 - 1TET C5 6 1.152 2.465 0.758 - 1TET C6 7 1.011 2.430 0.757 - 1TET C7 8 0.939 2.416 0.632 - 1TET C8 9 0.806 2.385 0.645 - 1TET C9 10 0.744 2.347 0.766 - 1TET O2 11 0.613 2.304 0.759 - 1TET C10 12 0.527 2.285 0.875 - 1TET C11 13 0.813 2.366 0.882 - 1TET C12 14 0.944 2.402 0.879 - 1TET C13 15 0.990 2.440 0.497 - 1TET C14 16 0.978 2.339 0.398 - 1TET C15 17 1.020 2.367 0.267 - 1TET C16 18 1.079 2.491 0.234 - 1TET C17 19 1.095 2.593 0.336 - 1TET C18 20 1.057 2.561 0.470 - 1TET C19 21 1.160 2.727 0.307 - 1TET N1 22 1.285 2.749 0.374 - 1TET C20 23 1.060 2.842 0.340 - 1TET C21 24 1.201 2.560 0.850 - 1TET C22 25 1.337 2.578 0.866 - 1TET H1 26 1.452 2.349 0.641 - 1TET H2 27 1.208 2.307 0.619 - 1TET H3 28 0.743 2.379 0.557 - 1TET H4 29 0.430 2.247 0.840 - 1TET H5 30 0.515 2.373 0.938 - 1TET H6 31 0.568 2.202 0.934 - 1TET H7 32 0.761 2.357 0.977 - 1TET H8 33 0.997 2.421 0.972 - 1TET H9 34 0.931 2.243 0.417 - 1TET H10 35 1.004 2.297 0.185 - 1TET H11 36 1.110 2.497 0.131 - 1TET H12 37 1.072 2.636 0.547 - 1TET H13 38 1.170 2.725 0.198 - 1TET H14 39 1.311 2.690 0.452 - 1TET H15 40 1.093 2.934 0.291 - 1TET H16 41 1.055 2.860 0.447 - 1TET H17 42 0.959 2.821 0.303 - 1TET H18 43 1.132 2.615 0.912 - 1TET H19 44 1.361 2.645 0.949 - 2TET C23 45 1.379 2.843 0.337 - 2TET O3 46 1.353 2.916 0.241 - 2TET C24 47 1.514 2.840 0.397 - 2TET C25 48 1.611 2.937 0.360 - 2TET C26 49 1.737 2.945 0.421 - 2TET C27 50 1.776 2.846 0.510 - 2TET C28 51 1.920 2.837 0.557 - 2TET C29 52 2.039 2.862 0.475 - 2TET C30 53 2.162 2.882 0.537 - 2TET C31 54 2.176 2.859 0.671 - 2TET O4 55 2.308 2.870 0.709 - 2TET C32 56 2.332 2.829 0.844 - 2TET C33 57 2.066 2.824 0.754 - 2TET C34 58 1.940 2.814 0.696 - 2TET C35 59 2.031 2.867 0.325 - 2TET C36 60 2.098 2.966 0.249 - 2TET C37 61 2.094 2.962 0.107 - 2TET C38 62 2.028 2.864 0.043 - 2TET C39 63 1.954 2.772 0.115 - 2TET C40 64 1.958 2.771 0.252 - 2TET C41 65 1.881 2.661 0.034 - 2TET N2 66 1.768 2.706 -0.035 - 2TET C42 67 1.844 2.541 0.118 - 2TET C43 68 1.680 2.744 0.548 - 2TET C44 69 1.550 2.750 0.495 - 2TET H20 70 1.587 3.008 0.281 - 2TET H21 71 1.816 3.009 0.384 - 2TET H22 72 2.247 2.908 0.475 - 2TET H23 73 2.307 2.725 0.858 - 2TET H24 74 2.273 2.889 0.913 - 2TET H25 75 2.438 2.841 0.866 - 2TET H26 76 2.072 2.806 0.861 - 2TET H27 77 1.853 2.810 0.762 - 2TET H28 78 2.158 3.041 0.300 - 2TET H29 79 2.137 3.044 0.052 - 2TET H30 80 2.028 2.871 -0.065 - 2TET H31 81 1.926 2.682 0.308 - 2TET H32 82 1.955 2.623 -0.037 - 2TET H33 83 1.681 2.711 0.018 - 2TET H34 84 1.926 2.503 0.177 - 2TET H35 85 1.808 2.452 0.065 - 2TET H36 86 1.761 2.575 0.182 - 2TET H37 87 1.702 2.672 0.626 - 2TET H38 88 1.484 2.671 0.530 - 3TET C45 89 1.762 2.753 -0.163 - 3TET O5 90 1.862 2.752 -0.232 - 3TET C46 91 1.644 2.834 -0.201 - 3TET C47 92 1.530 2.861 -0.118 - 3TET C48 93 1.425 2.946 -0.157 - 3TET C49 94 1.426 3.006 -0.276 - 3TET C50 95 1.321 3.103 -0.303 - 3TET C51 96 1.249 3.106 -0.426 - 3TET C52 97 1.145 3.196 -0.433 - 3TET C53 98 1.110 3.293 -0.334 - 3TET O6 99 1.017 3.385 -0.358 - 3TET C54 100 0.911 3.404 -0.267 - 3TET C55 101 1.186 3.296 -0.221 - 3TET C56 102 1.290 3.206 -0.208 - 3TET C57 103 1.264 3.013 -0.533 - 3TET C58 104 1.241 2.872 -0.515 - 3TET C59 105 1.260 2.790 -0.620 - 3TET C60 106 1.310 2.837 -0.740 - 3TET C61 107 1.325 2.975 -0.766 - 3TET C62 108 1.293 3.061 -0.662 - 3TET C63 109 1.362 3.013 -0.910 - 3TET N3 110 1.436 3.136 -0.908 - 3TET C64 111 1.234 3.039 -0.990 - 3TET C65 112 1.536 2.982 -0.358 - 3TET C66 113 1.639 2.895 -0.328 - 3TET H39 114 1.526 2.817 -0.020 - 3TET H40 115 1.345 2.969 -0.088 - 3TET H41 116 1.084 3.197 -0.523 - 3TET H42 117 0.938 3.357 -0.172 - 3TET H43 118 0.824 3.359 -0.315 - 3TET H44 119 0.906 3.513 -0.251 - 3TET H45 120 1.172 3.373 -0.145 - 3TET H46 121 1.346 3.214 -0.115 - 3TET H47 122 1.205 2.833 -0.420 - 3TET H48 123 1.242 2.683 -0.611 - 3TET H49 124 1.323 2.766 -0.821 - 3TET H50 125 1.308 3.168 -0.672 - 3TET H51 126 1.422 2.936 -0.960 - 3TET H52 127 1.383 3.220 -0.888 - 3TET H53 128 1.252 3.044 -1.097 - 3TET H54 129 1.173 3.126 -0.963 - 3TET H55 130 1.164 2.955 -0.979 - 3TET H56 131 1.536 3.026 -0.458 - 3TET H57 132 1.715 2.861 -0.398 - 4TET C67 133 1.563 3.152 -0.963 - 4TET O7 134 1.622 3.055 -1.015 - 4TET C68 135 1.635 3.280 -0.948 - 4TET C69 136 1.737 3.313 -1.039 - 4TET C70 137 1.817 3.427 -1.012 - 4TET C71 138 1.807 3.498 -0.890 - 4TET C72 139 1.896 3.615 -0.861 - 4TET C73 140 1.856 3.739 -0.812 - 4TET C74 141 1.951 3.841 -0.786 - 4TET C75 142 2.088 3.817 -0.806 - 4TET O8 143 2.173 3.914 -0.778 - 4TET C76 144 2.311 3.892 -0.748 - 4TET C77 145 2.128 3.690 -0.844 - 4TET C78 146 2.032 3.589 -0.876 - 4TET C79 147 1.711 3.773 -0.785 - 4TET C80 148 1.672 3.835 -0.675 - 4TET C81 149 1.542 3.865 -0.642 - 4TET C82 150 1.448 3.828 -0.736 - 4TET C83 151 1.482 3.762 -0.855 - 4TET C84 152 1.616 3.736 -0.877 - 4TET C85 153 1.373 3.699 -0.945 - 4TET N4 154 1.367 3.561 -0.931 - 4TET C86 155 1.389 3.730 -1.094 - 4TET C87 156 1.717 3.459 -0.795 - 4TET C88 157 1.630 3.351 -0.827 - 4TET H58 158 1.753 3.259 -1.131 - 4TET H59 159 1.894 3.461 -1.080 - 4TET H60 160 1.919 3.935 -0.741 - 4TET H61 161 2.366 3.883 -0.842 - 4TET H62 162 2.324 3.795 -0.697 - 4TET H63 163 2.352 3.970 -0.684 - 4TET H64 164 2.231 3.659 -0.853 - 4TET H65 165 2.071 3.494 -0.909 - 4TET H66 166 1.744 3.856 -0.597 - 4TET H67 167 1.503 3.902 -0.547 - 4TET H68 168 1.344 3.851 -0.712 - 4TET H69 169 1.645 3.676 -0.963 - 4TET H70 170 1.279 3.737 -0.904 - 4TET H71 171 1.457 3.513 -0.935 - 4TET H72 172 1.492 3.703 -1.123 - 4TET H73 173 1.369 3.836 -1.112 - 4TET H74 174 1.321 3.680 -1.163 - 4TET H75 175 1.703 3.510 -0.701 - 4TET H76 176 1.556 3.331 -0.751 - 5CAP C89 177 1.794 2.443 0.794 - 5CAP O9 178 1.657 2.437 0.755 - 5CAP H77 179 1.855 2.388 0.722 - 5CAP H78 180 1.816 2.398 0.891 - 5CAP H79 181 1.828 2.547 0.798 - 6CAP C90 182 0.973 3.367 -0.912 - 6CAP C91 183 1.026 3.492 -0.837 - 6CAP C92 184 1.048 3.480 -0.681 - 6CAP C93 185 0.912 3.596 -0.853 - 6CAP O10 186 1.136 3.558 -0.904 - 6CAP C94 187 1.255 3.493 -0.901 - 6CAP O11 188 1.270 3.375 -0.894 - 6CAP H80 189 0.975 3.377 -1.021 - 6CAP H81 190 0.870 3.345 -0.885 - 6CAP H82 191 1.034 3.281 -0.884 - 6CAP H83 192 1.122 3.403 -0.659 - 6CAP H84 193 0.951 3.450 -0.638 - 6CAP H85 194 1.076 3.571 -0.629 - 6CAP H86 195 0.902 3.613 -0.961 - 6CAP H87 196 0.815 3.561 -0.816 - 6CAP H88 197 0.948 3.687 -0.805 - 4.33497 4.33497 4.33497 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 255800.0 - 197 - 1TET C1 1 1.207 3.063 0.499 - 1TET O1 2 1.315 3.031 0.546 - 1TET C2 3 1.101 2.960 0.475 - 1TET C3 4 0.995 3.002 0.391 - 1TET C4 5 0.907 2.900 0.344 - 1TET C5 6 0.923 2.768 0.373 - 1TET C6 7 0.823 2.674 0.317 - 1TET C7 8 0.869 2.567 0.238 - 1TET C8 9 0.772 2.493 0.170 - 1TET C9 10 0.639 2.507 0.191 - 1TET O2 11 0.565 2.408 0.136 - 1TET C10 12 0.432 2.460 0.089 - 1TET C11 13 0.596 2.617 0.266 - 1TET C12 14 0.689 2.705 0.326 - 1TET C13 15 1.009 2.534 0.214 - 1TET C14 16 1.061 2.406 0.242 - 1TET C15 17 1.193 2.378 0.235 - 1TET C16 18 1.278 2.478 0.189 - 1TET C17 19 1.240 2.608 0.163 - 1TET C18 20 1.102 2.632 0.165 - 1TET C19 21 1.336 2.717 0.122 - 1TET N1 22 1.472 2.662 0.100 - 1TET C20 23 1.340 2.834 0.219 - 1TET C21 24 1.029 2.730 0.453 - 1TET C22 25 1.116 2.827 0.504 - 1TET H1 26 0.981 3.104 0.357 - 1TET H2 27 0.826 2.932 0.280 - 1TET H3 28 0.803 2.409 0.106 - 1TET H4 29 0.393 2.408 0.001 - 1TET H5 30 0.435 2.567 0.065 - 1TET H6 31 0.360 2.439 0.169 - 1TET H7 32 0.493 2.652 0.258 - 1TET H8 33 0.647 2.798 0.365 - 1TET H9 34 0.993 2.324 0.265 - 1TET H10 35 1.221 2.278 0.264 - 1TET H11 36 1.384 2.453 0.183 - 1TET H12 37 1.068 2.730 0.131 - 1TET H13 38 1.290 2.755 0.030 - 1TET H14 39 1.548 2.691 0.161 - 1TET H15 40 1.247 2.891 0.225 - 1TET H16 41 1.414 2.909 0.188 - 1TET H17 42 1.371 2.806 0.320 - 1TET H18 43 1.036 2.622 0.468 - 1TET H19 44 1.202 2.798 0.563 - 2TET C23 45 1.510 2.609 -0.022 - 2TET O3 46 1.423 2.563 -0.096 - 2TET C24 47 1.648 2.583 -0.049 - 2TET C25 48 1.690 2.560 -0.180 - 2TET C26 49 1.825 2.539 -0.212 - 2TET C27 50 1.919 2.538 -0.110 - 2TET C28 51 2.063 2.500 -0.135 - 2TET C29 52 2.173 2.567 -0.072 - 2TET C30 53 2.303 2.517 -0.109 - 2TET C31 54 2.330 2.415 -0.197 - 2TET O4 55 2.455 2.371 -0.244 - 2TET C32 56 2.566 2.464 -0.232 - 2TET C33 57 2.220 2.358 -0.259 - 2TET C34 58 2.089 2.396 -0.225 - 2TET C35 59 2.160 2.684 0.019 - 2TET C36 60 2.236 2.687 0.139 - 2TET C37 61 2.246 2.805 0.218 - 2TET C38 62 2.179 2.917 0.172 - 2TET C39 63 2.099 2.914 0.057 - 2TET C40 64 2.093 2.801 -0.020 - 2TET C41 65 2.037 3.045 0.008 - 2TET N2 66 1.894 3.026 -0.019 - 2TET C42 67 2.108 3.095 -0.108 - 2TET C43 68 1.879 2.553 0.021 - 2TET C44 69 1.749 2.585 0.052 - 2TET H20 70 1.615 2.559 -0.258 - 2TET H21 71 1.836 2.516 -0.318 - 2TET H22 72 2.387 2.568 -0.062 - 2TET H23 73 2.651 2.425 -0.289 - 2TET H24 74 2.596 2.465 -0.128 - 2TET H25 75 2.537 2.564 -0.266 - 2TET H26 76 2.235 2.276 -0.328 - 2TET H27 77 2.001 2.343 -0.259 - 2TET H28 78 2.295 2.598 0.163 - 2TET H29 79 2.295 2.803 0.315 - 2TET H30 80 2.179 3.011 0.227 - 2TET H31 81 2.030 2.798 -0.108 - 2TET H32 82 2.055 3.119 0.087 - 2TET H33 83 1.866 2.941 -0.066 - 2TET H34 84 2.068 3.196 -0.124 - 2TET H35 85 2.092 3.044 -0.204 - 2TET H36 86 2.215 3.103 -0.086 - 2TET H37 87 1.959 2.538 0.093 - 2TET H38 88 1.715 2.599 0.154 - 3TET C45 89 1.793 3.119 -0.004 - 3TET O5 90 1.823 3.224 0.052 - 3TET C46 91 1.651 3.095 -0.032 - 3TET C47 92 1.610 2.974 -0.091 - 3TET C48 93 1.472 2.956 -0.107 - 3TET C49 94 1.375 3.056 -0.083 - 3TET C50 95 1.235 3.032 -0.091 - 3TET C51 96 1.172 2.936 -0.173 - 3TET C52 97 1.031 2.912 -0.158 - 3TET C53 98 0.957 2.969 -0.058 - 3TET O6 99 0.826 2.937 -0.029 - 3TET C54 100 0.778 2.802 -0.063 - 3TET C55 101 1.014 3.067 0.011 - 3TET C56 102 1.148 3.093 -0.002 - 3TET C57 103 1.239 2.873 -0.287 - 3TET C58 104 1.230 2.733 -0.305 - 3TET C59 105 1.300 2.673 -0.409 - 3TET C60 106 1.387 2.746 -0.492 - 3TET C61 107 1.393 2.885 -0.482 - 3TET C62 108 1.318 2.943 -0.379 - 3TET C63 109 1.482 2.965 -0.578 - 3TET N3 110 1.526 3.088 -0.512 - 3TET C64 111 1.407 2.991 -0.706 - 3TET C65 112 1.422 3.185 -0.037 - 3TET C66 113 1.558 3.197 -0.002 - 3TET H39 114 1.681 2.899 -0.126 - 3TET H40 115 1.445 2.855 -0.139 - 3TET H41 116 0.979 2.860 -0.238 - 3TET H42 117 0.852 2.726 -0.040 - 3TET H43 118 0.757 2.797 -0.170 - 3TET H44 119 0.689 2.780 -0.004 - 3TET H45 120 0.957 3.121 0.087 - 3TET H46 121 1.193 3.148 0.081 - 3TET H47 122 1.169 2.679 -0.234 - 3TET H48 123 1.281 2.566 -0.418 - 3TET H49 124 1.443 2.695 -0.568 - 3TET H50 125 1.316 3.052 -0.377 - 3TET H51 126 1.571 2.905 -0.601 - 3TET H52 127 1.480 3.176 -0.532 - 3TET H53 128 1.437 3.086 -0.751 - 3TET H54 129 1.299 2.991 -0.689 - 3TET H55 130 1.437 2.918 -0.780 - 3TET H56 131 1.364 3.273 -0.009 - 3TET H57 132 1.601 3.287 0.041 - 4TET C67 133 1.642 3.089 -0.434 - 4TET O7 134 1.712 2.991 -0.410 - 4TET C68 135 1.676 3.216 -0.370 - 4TET C69 136 1.810 3.246 -0.346 - 4TET C70 137 1.839 3.364 -0.278 - 4TET C71 138 1.739 3.447 -0.235 - 4TET C72 139 1.774 3.578 -0.165 - 4TET C73 140 1.707 3.704 -0.188 - 4TET C74 141 1.757 3.816 -0.122 - 4TET C75 142 1.874 3.816 -0.038 - 4TET O8 143 1.929 3.926 0.023 - 4TET C76 144 1.891 4.062 -0.013 - 4TET C77 145 1.927 3.691 -0.017 - 4TET C78 146 1.877 3.575 -0.073 - 4TET C79 147 1.592 3.728 -0.279 - 4TET C80 148 1.479 3.797 -0.230 - 4TET C81 149 1.372 3.841 -0.317 - 4TET C82 150 1.377 3.798 -0.452 - 4TET C83 151 1.486 3.725 -0.498 - 4TET C84 152 1.595 3.690 -0.416 - 4TET C85 153 1.462 3.668 -0.631 - 4TET N4 154 1.476 3.524 -0.627 - 4TET C86 155 1.570 3.724 -0.726 - 4TET C87 156 1.606 3.413 -0.253 - 4TET C88 157 1.575 3.292 -0.322 - 4TET H58 158 1.897 3.185 -0.369 - 4TET H59 159 1.938 3.384 -0.241 - 4TET H60 160 1.704 3.907 -0.149 - 4TET H61 161 1.909 4.068 -0.120 - 4TET H62 162 1.942 4.140 0.045 - 4TET H63 163 1.784 4.074 0.006 - 4TET H64 164 2.011 3.690 0.052 - 4TET H65 165 1.918 3.478 -0.042 - 4TET H66 166 1.471 3.821 -0.124 - 4TET H67 167 1.289 3.900 -0.280 - 4TET H68 168 1.291 3.820 -0.514 - 4TET H69 169 1.674 3.629 -0.457 - 4TET H70 170 1.365 3.698 -0.674 - 4TET H71 171 1.535 3.489 -0.552 - 4TET H72 172 1.673 3.699 -0.700 - 4TET H73 173 1.558 3.833 -0.728 - 4TET H74 174 1.550 3.693 -0.829 - 4TET H75 175 1.525 3.472 -0.209 - 4TET H76 176 1.469 3.270 -0.324 - 5CAP C89 177 1.286 3.282 0.448 - 5CAP O9 178 1.176 3.191 0.465 - 5CAP H77 179 1.333 3.301 0.545 - 5CAP H78 180 1.253 3.376 0.402 - 5CAP H79 181 1.360 3.231 0.387 - 6CAP C90 182 1.117 3.295 -0.518 - 6CAP C91 183 1.128 3.393 -0.638 - 6CAP C92 184 1.008 3.486 -0.627 - 6CAP C93 185 1.133 3.319 -0.780 - 6CAP O10 186 1.244 3.488 -0.630 - 6CAP C94 187 1.369 3.442 -0.636 - 6CAP O11 188 1.403 3.326 -0.623 - 6CAP H80 189 1.203 3.228 -0.526 - 6CAP H81 190 1.018 3.247 -0.519 - 6CAP H82 191 1.124 3.348 -0.422 - 6CAP H83 192 1.000 3.511 -0.521 - 6CAP H84 193 0.916 3.437 -0.659 - 6CAP H85 194 1.031 3.576 -0.685 - 6CAP H86 195 1.130 3.393 -0.861 - 6CAP H87 196 1.215 3.248 -0.789 - 6CAP H88 197 1.038 3.264 -0.790 - 4.35257 4.35257 4.35257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258200.0 - 197 - 1TET C1 1 1.445 2.747 0.360 - 1TET O1 2 1.444 2.771 0.241 - 1TET C2 3 1.344 2.656 0.413 - 1TET C3 4 1.326 2.638 0.551 - 1TET C4 5 1.220 2.556 0.602 - 1TET C5 6 1.132 2.496 0.514 - 1TET C6 7 1.004 2.430 0.558 - 1TET C7 8 1.002 2.337 0.664 - 1TET C8 9 0.877 2.297 0.707 - 1TET C9 10 0.755 2.341 0.649 - 1TET O2 11 0.633 2.291 0.688 - 1TET C10 12 0.616 2.265 0.830 - 1TET C11 13 0.763 2.430 0.543 - 1TET C12 14 0.888 2.469 0.496 - 1TET C13 15 1.128 2.275 0.714 - 1TET C14 16 1.140 2.262 0.848 - 1TET C15 17 1.249 2.197 0.906 - 1TET C16 18 1.342 2.132 0.827 - 1TET C17 19 1.340 2.154 0.686 - 1TET C18 20 1.226 2.219 0.636 - 1TET C19 21 1.446 2.098 0.595 - 1TET N1 22 1.513 2.217 0.545 - 1TET C20 23 1.387 2.011 0.480 - 1TET C21 24 1.150 2.511 0.375 - 1TET C22 25 1.256 2.582 0.325 - 1TET H1 26 1.390 2.696 0.617 - 1TET H2 27 1.203 2.540 0.707 - 1TET H3 28 0.876 2.226 0.789 - 1TET H4 29 0.667 2.173 0.859 - 1TET H5 30 0.510 2.248 0.851 - 1TET H6 31 0.641 2.353 0.891 - 1TET H7 32 0.674 2.470 0.497 - 1TET H8 33 0.886 2.543 0.418 - 1TET H9 34 1.065 2.302 0.916 - 1TET H10 35 1.263 2.187 1.014 - 1TET H11 36 1.427 2.077 0.867 - 1TET H12 37 1.215 2.237 0.529 - 1TET H13 38 1.515 2.030 0.646 - 1TET H14 39 1.484 2.297 0.601 - 1TET H15 40 1.321 2.076 0.423 - 1TET H16 41 1.324 1.932 0.521 - 1TET H17 42 1.465 1.967 0.416 - 1TET H18 43 1.080 2.465 0.305 - 1TET H19 44 1.258 2.588 0.218 - 2TET C23 45 1.618 2.219 0.464 - 2TET O3 46 1.664 2.113 0.419 - 2TET C24 47 1.699 2.344 0.438 - 2TET C25 48 1.806 2.342 0.347 - 2TET C26 49 1.881 2.455 0.331 - 2TET C27 50 1.845 2.577 0.383 - 2TET C28 51 1.927 2.697 0.358 - 2TET C29 52 1.951 2.748 0.230 - 2TET C30 53 2.042 2.854 0.206 - 2TET C31 54 2.101 2.923 0.312 - 2TET O4 55 2.197 3.021 0.281 - 2TET C32 56 2.268 3.095 0.379 - 2TET C33 57 2.073 2.878 0.448 - 2TET C34 58 1.984 2.770 0.471 - 2TET C35 59 1.895 2.686 0.108 - 2TET C36 60 1.989 2.644 0.011 - 2TET C37 61 1.951 2.572 -0.108 - 2TET C38 62 1.818 2.549 -0.130 - 2TET C39 63 1.724 2.582 -0.032 - 2TET C40 64 1.762 2.648 0.089 - 2TET C41 65 1.579 2.547 -0.053 - 2TET N2 66 1.496 2.671 -0.050 - 2TET C42 67 1.528 2.455 0.060 - 2TET C43 68 1.735 2.585 0.465 - 2TET C44 69 1.660 2.463 0.491 - 2TET H20 70 1.826 2.249 0.296 - 2TET H21 71 1.972 2.440 0.274 - 2TET H22 72 2.066 2.894 0.108 - 2TET H23 73 2.366 3.053 0.405 - 2TET H24 74 2.208 3.110 0.469 - 2TET H25 75 2.292 3.194 0.337 - 2TET H26 76 2.121 2.928 0.531 - 2TET H27 77 1.971 2.731 0.572 - 2TET H28 78 2.095 2.655 0.027 - 2TET H29 79 2.019 2.540 -0.186 - 2TET H30 80 1.784 2.499 -0.219 - 2TET H31 81 1.692 2.670 0.169 - 2TET H32 82 1.575 2.491 -0.148 - 2TET H33 83 1.479 2.725 0.035 - 2TET H34 84 1.532 2.507 0.157 - 2TET H35 85 1.581 2.359 0.061 - 2TET H36 86 1.423 2.432 0.042 - 2TET H37 87 1.710 2.670 0.527 - 2TET H38 88 1.572 2.468 0.554 - 3TET C45 89 1.457 2.728 -0.165 - 3TET O5 90 1.490 2.679 -0.271 - 3TET C46 91 1.357 2.835 -0.173 - 3TET C47 92 1.262 2.855 -0.275 - 3TET C48 93 1.162 2.948 -0.257 - 3TET C49 94 1.144 3.013 -0.137 - 3TET C50 95 1.037 3.109 -0.116 - 3TET C51 96 0.997 3.208 -0.211 - 3TET C52 97 0.877 3.273 -0.196 - 3TET C53 98 0.799 3.260 -0.081 - 3TET O6 99 0.694 3.344 -0.042 - 3TET C54 100 0.648 3.446 -0.137 - 3TET C55 101 0.839 3.164 0.014 - 3TET C56 102 0.950 3.093 -0.003 - 3TET C57 103 1.074 3.245 -0.335 - 3TET C58 104 1.010 3.279 -0.454 - 3TET C59 105 1.079 3.327 -0.565 - 3TET C60 106 1.218 3.328 -0.564 - 3TET C61 107 1.290 3.290 -0.448 - 3TET C62 108 1.219 3.253 -0.336 - 3TET C63 109 1.443 3.287 -0.450 - 3TET N3 110 1.491 3.412 -0.511 - 3TET C64 111 1.500 3.174 -0.528 - 3TET C65 112 1.237 2.998 -0.035 - 3TET C66 113 1.341 2.910 -0.056 - 3TET H39 114 1.270 2.798 -0.367 - 3TET H40 115 1.098 2.971 -0.342 - 3TET H41 116 0.848 3.356 -0.259 - 3TET H42 117 0.619 3.390 -0.226 - 3TET H43 118 0.717 3.524 -0.169 - 3TET H44 119 0.557 3.488 -0.093 - 3TET H45 120 0.778 3.159 0.103 - 3TET H46 121 0.974 3.017 0.071 - 3TET H47 122 0.902 3.277 -0.459 - 3TET H48 123 1.009 3.367 -0.639 - 3TET H49 124 1.268 3.358 -0.657 - 3TET H50 125 1.260 3.233 -0.238 - 3TET H51 126 1.473 3.279 -0.345 - 3TET H52 127 1.485 3.412 -0.612 - 3TET H53 128 1.455 3.079 -0.495 - 3TET H54 129 1.608 3.164 -0.517 - 3TET H55 130 1.482 3.187 -0.635 - 3TET H56 131 1.224 3.047 0.061 - 3TET H57 132 1.404 2.906 0.034 - 4TET C67 133 1.524 3.528 -0.442 - 4TET O7 134 1.526 3.525 -0.319 - 4TET C68 135 1.543 3.657 -0.516 - 4TET C69 136 1.622 3.759 -0.459 - 4TET C70 137 1.645 3.882 -0.525 - 4TET C71 138 1.595 3.900 -0.652 - 4TET C72 139 1.625 4.035 -0.716 - 4TET C73 140 1.672 4.046 -0.850 - 4TET C74 141 1.695 4.175 -0.901 - 4TET C75 142 1.676 4.290 -0.827 - 4TET O8 143 1.698 4.411 -0.880 - 4TET C76 144 1.589 4.506 -0.890 - 4TET C77 145 1.631 4.273 -0.697 - 4TET C78 146 1.602 4.150 -0.640 - 4TET C79 147 1.702 3.926 -0.933 - 4TET C80 148 1.683 3.924 -1.071 - 4TET C81 149 1.712 3.806 -1.145 - 4TET C82 150 1.766 3.692 -1.083 - 4TET C83 151 1.804 3.700 -0.945 - 4TET C84 152 1.778 3.817 -0.874 - 4TET C85 153 1.857 3.577 -0.875 - 4TET N4 154 1.748 3.517 -0.803 - 4TET C86 155 1.973 3.602 -0.780 - 4TET C87 156 1.503 3.806 -0.704 - 4TET C88 157 1.483 3.682 -0.639 - 4TET H58 158 1.660 3.744 -0.358 - 4TET H59 159 1.719 3.949 -0.484 - 4TET H60 160 1.717 4.187 -1.007 - 4TET H61 161 1.556 4.508 -0.995 - 4TET H62 162 1.624 4.604 -0.855 - 4TET H63 163 1.499 4.480 -0.833 - 4TET H64 164 1.620 4.361 -0.633 - 4TET H65 165 1.564 4.148 -0.537 - 4TET H66 166 1.644 4.009 -1.127 - 4TET H67 167 1.700 3.808 -1.252 - 4TET H68 168 1.785 3.608 -1.150 - 4TET H69 169 1.816 3.828 -0.773 - 4TET H70 170 1.899 3.511 -0.950 - 4TET H71 171 1.702 3.565 -0.724 - 4TET H72 172 2.015 3.509 -0.743 - 4TET H73 173 1.940 3.664 -0.697 - 4TET H74 174 2.055 3.659 -0.826 - 4TET H75 175 1.456 3.813 -0.801 - 4TET H76 176 1.428 3.616 -0.706 - 5CAP C89 177 1.633 2.889 0.393 - 5CAP O9 178 1.533 2.806 0.453 - 5CAP H77 179 1.623 2.996 0.417 - 5CAP H78 180 1.648 2.872 0.287 - 5CAP H79 181 1.727 2.861 0.441 - 6CAP C90 182 1.718 3.109 -0.896 - 6CAP C91 183 1.667 3.217 -0.995 - 6CAP C92 184 1.514 3.208 -1.010 - 6CAP C93 185 1.722 3.184 -1.133 - 6CAP O10 186 1.711 3.348 -0.970 - 6CAP C94 187 1.678 3.409 -0.856 - 6CAP O11 188 1.592 3.368 -0.778 - 6CAP H80 189 1.651 3.097 -0.811 - 6CAP H81 190 1.818 3.133 -0.861 - 6CAP H82 191 1.725 3.012 -0.945 - 6CAP H83 192 1.458 3.200 -0.917 - 6CAP H84 193 1.479 3.125 -1.071 - 6CAP H85 194 1.490 3.296 -1.070 - 6CAP H86 195 1.827 3.159 -1.122 - 6CAP H87 196 1.688 3.086 -1.170 - 6CAP H88 197 1.709 3.263 -1.208 - 4.33782 4.33782 4.33782 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258400.0 - 197 - 1TET C1 1 1.439 2.775 0.300 - 1TET O1 2 1.458 2.765 0.182 - 1TET C2 3 1.335 2.689 0.348 - 1TET C3 4 1.293 2.714 0.482 - 1TET C4 5 1.184 2.647 0.535 - 1TET C5 6 1.117 2.543 0.464 - 1TET C6 7 1.000 2.474 0.502 - 1TET C7 8 0.992 2.387 0.615 - 1TET C8 9 0.870 2.330 0.651 - 1TET C9 10 0.750 2.357 0.587 - 1TET O2 11 0.633 2.299 0.633 - 1TET C10 12 0.511 2.316 0.554 - 1TET C11 13 0.761 2.443 0.473 - 1TET C12 14 0.885 2.490 0.423 - 1TET C13 15 1.116 2.352 0.694 - 1TET C14 16 1.125 2.374 0.829 - 1TET C15 17 1.234 2.331 0.903 - 1TET C16 18 1.338 2.266 0.837 - 1TET C17 19 1.333 2.249 0.701 - 1TET C18 20 1.225 2.285 0.627 - 1TET C19 21 1.449 2.188 0.630 - 1TET N1 22 1.522 2.299 0.559 - 1TET C20 23 1.405 2.074 0.533 - 1TET C21 24 1.161 2.515 0.332 - 1TET C22 25 1.270 2.590 0.272 - 1TET H1 26 1.347 2.782 0.546 - 1TET H2 27 1.157 2.664 0.639 - 1TET H3 28 0.865 2.257 0.732 - 1TET H4 29 0.529 2.287 0.450 - 1TET H5 30 0.464 2.414 0.558 - 1TET H6 31 0.441 2.243 0.596 - 1TET H7 32 0.672 2.465 0.416 - 1TET H8 33 0.890 2.559 0.339 - 1TET H9 34 1.046 2.430 0.876 - 1TET H10 35 1.240 2.360 1.007 - 1TET H11 36 1.426 2.241 0.897 - 1TET H12 37 1.218 2.272 0.520 - 1TET H13 38 1.521 2.143 0.699 - 1TET H14 39 1.472 2.388 0.556 - 1TET H15 40 1.367 1.988 0.588 - 1TET H16 41 1.494 2.040 0.480 - 1TET H17 42 1.331 2.105 0.459 - 1TET H18 43 1.125 2.429 0.277 - 1TET H19 44 1.296 2.554 0.173 - 2TET C23 45 1.646 2.303 0.510 - 2TET O3 46 1.720 2.204 0.513 - 2TET C24 47 1.695 2.427 0.445 - 2TET C25 48 1.793 2.426 0.350 - 2TET C26 49 1.856 2.548 0.306 - 2TET C27 50 1.819 2.675 0.361 - 2TET C28 51 1.885 2.803 0.331 - 2TET C29 52 1.930 2.834 0.197 - 2TET C30 53 1.998 2.954 0.180 - 2TET C31 54 2.019 3.043 0.285 - 2TET O4 55 2.082 3.163 0.271 - 2TET C32 56 2.074 3.238 0.148 - 2TET C33 57 1.978 3.014 0.412 - 2TET C34 58 1.904 2.898 0.433 - 2TET C35 59 1.908 2.750 0.075 - 2TET C36 60 2.018 2.697 0.010 - 2TET C37 61 2.004 2.609 -0.097 - 2TET C38 62 1.871 2.570 -0.133 - 2TET C39 63 1.760 2.617 -0.063 - 2TET C40 64 1.772 2.707 0.044 - 2TET C41 65 1.622 2.558 -0.090 - 2TET N2 66 1.514 2.655 -0.095 - 2TET C42 67 1.585 2.458 0.020 - 2TET C43 68 1.719 2.668 0.457 - 2TET C44 69 1.651 2.553 0.497 - 2TET H20 70 1.830 2.334 0.307 - 2TET H21 71 1.940 2.553 0.236 - 2TET H22 72 2.022 2.981 0.077 - 2TET H23 73 2.094 3.342 0.174 - 2TET H24 74 1.975 3.230 0.100 - 2TET H25 75 2.143 3.208 0.070 - 2TET H26 76 2.007 3.074 0.497 - 2TET H27 77 1.884 2.874 0.537 - 2TET H28 78 2.115 2.729 0.046 - 2TET H29 79 2.093 2.566 -0.141 - 2TET H30 80 1.865 2.495 -0.213 - 2TET H31 81 1.689 2.748 0.098 - 2TET H32 82 1.622 2.495 -0.179 - 2TET H33 83 1.475 2.678 -0.005 - 2TET H34 84 1.587 2.509 0.117 - 2TET H35 85 1.668 2.387 0.019 - 2TET H36 86 1.487 2.410 0.005 - 2TET H37 87 1.690 2.761 0.501 - 2TET H38 88 1.576 2.549 0.575 - 3TET C45 89 1.434 2.680 -0.207 - 3TET O5 90 1.470 2.633 -0.314 - 3TET C46 91 1.317 2.771 -0.206 - 3TET C47 92 1.244 2.796 -0.322 - 3TET C48 93 1.129 2.872 -0.318 - 3TET C49 94 1.088 2.939 -0.204 - 3TET C50 95 0.958 3.016 -0.198 - 3TET C51 96 0.919 3.109 -0.294 - 3TET C52 97 0.798 3.175 -0.280 - 3TET C53 98 0.709 3.156 -0.170 - 3TET O6 99 0.598 3.230 -0.166 - 3TET C54 100 0.514 3.236 -0.050 - 3TET C55 101 0.750 3.057 -0.078 - 3TET C56 102 0.870 2.989 -0.094 - 3TET C57 103 1.003 3.143 -0.415 - 3TET C58 104 0.947 3.138 -0.540 - 3TET C59 105 1.024 3.163 -0.654 - 3TET C60 106 1.160 3.195 -0.644 - 3TET C61 107 1.219 3.203 -0.521 - 3TET C62 108 1.139 3.191 -0.405 - 3TET C63 109 1.366 3.223 -0.510 - 3TET N3 110 1.414 3.356 -0.537 - 3TET C64 111 1.438 3.134 -0.613 - 3TET C65 112 1.160 2.917 -0.093 - 3TET C66 113 1.267 2.830 -0.087 - 3TET H39 114 1.271 2.752 -0.417 - 3TET H40 115 1.071 2.896 -0.408 - 3TET H41 116 0.765 3.245 -0.356 - 3TET H42 117 0.414 3.277 -0.063 - 3TET H43 118 0.565 3.292 0.030 - 3TET H44 119 0.498 3.134 -0.012 - 3TET H45 120 0.688 3.037 0.008 - 3TET H46 121 0.895 2.904 -0.031 - 3TET H47 122 0.842 3.116 -0.544 - 3TET H48 123 0.975 3.176 -0.750 - 3TET H49 124 1.214 3.224 -0.733 - 3TET H50 125 1.179 3.190 -0.305 - 3TET H51 126 1.396 3.188 -0.411 - 3TET H52 127 1.468 3.367 -0.623 - 3TET H53 128 1.392 3.036 -0.599 - 3TET H54 129 1.544 3.137 -0.589 - 3TET H55 130 1.422 3.168 -0.716 - 3TET H56 131 1.130 2.964 0.000 - 3TET H57 132 1.310 2.814 0.012 - 4TET C67 133 1.429 3.462 -0.445 - 4TET O7 134 1.412 3.445 -0.323 - 4TET C68 135 1.479 3.601 -0.495 - 4TET C69 136 1.522 3.702 -0.408 - 4TET C70 137 1.564 3.829 -0.447 - 4TET C71 138 1.578 3.856 -0.585 - 4TET C72 139 1.637 3.983 -0.624 - 4TET C73 140 1.728 4.005 -0.731 - 4TET C74 141 1.763 4.138 -0.764 - 4TET C75 142 1.710 4.250 -0.706 - 4TET O8 143 1.777 4.367 -0.735 - 4TET C76 144 1.729 4.491 -0.671 - 4TET C77 145 1.613 4.230 -0.605 - 4TET C78 146 1.584 4.099 -0.566 - 4TET C79 147 1.796 3.897 -0.802 - 4TET C80 148 1.813 3.903 -0.946 - 4TET C81 149 1.881 3.805 -1.011 - 4TET C82 150 1.936 3.698 -0.939 - 4TET C83 151 1.920 3.688 -0.802 - 4TET C84 152 1.843 3.788 -0.730 - 4TET C85 153 1.965 3.562 -0.726 - 4TET N4 154 1.846 3.495 -0.686 - 4TET C86 155 2.051 3.589 -0.596 - 4TET C87 156 1.532 3.759 -0.675 - 4TET C88 157 1.486 3.630 -0.631 - 4TET H58 158 1.517 3.683 -0.301 - 4TET H59 159 1.598 3.899 -0.371 - 4TET H60 160 1.843 4.148 -0.837 - 4TET H61 161 1.623 4.505 -0.694 - 4TET H62 162 1.774 4.575 -0.723 - 4TET H63 163 1.748 4.507 -0.564 - 4TET H64 164 1.563 4.320 -0.569 - 4TET H65 165 1.509 4.080 -0.489 - 4TET H66 166 1.767 3.986 -1.000 - 4TET H67 167 1.899 3.807 -1.118 - 4TET H68 168 1.995 3.633 -1.002 - 4TET H69 169 1.829 3.794 -0.623 - 4TET H70 170 2.026 3.497 -0.788 - 4TET H71 171 1.769 3.553 -0.652 - 4TET H72 172 2.060 3.497 -0.538 - 4TET H73 173 2.000 3.665 -0.534 - 4TET H74 174 2.150 3.626 -0.623 - 4TET H75 175 1.543 3.785 -0.780 - 4TET H76 176 1.443 3.557 -0.699 - 5CAP C89 177 1.561 2.980 0.307 - 5CAP O9 178 1.490 2.878 0.377 - 5CAP H77 179 1.585 3.064 0.372 - 5CAP H78 180 1.510 3.020 0.219 - 5CAP H79 181 1.655 2.938 0.270 - 6CAP C90 182 1.771 3.075 -0.780 - 6CAP C91 183 1.837 3.176 -0.873 - 6CAP C92 184 1.750 3.207 -0.997 - 6CAP C93 185 1.969 3.115 -0.929 - 6CAP O10 186 1.882 3.294 -0.805 - 6CAP C94 187 1.794 3.380 -0.742 - 6CAP O11 188 1.674 3.369 -0.724 - 6CAP H80 189 1.663 3.090 -0.770 - 6CAP H81 190 1.811 3.087 -0.679 - 6CAP H82 191 1.797 2.972 -0.806 - 6CAP H83 192 1.649 3.240 -0.972 - 6CAP H84 193 1.741 3.117 -1.058 - 6CAP H85 194 1.803 3.283 -1.056 - 6CAP H86 195 2.032 3.089 -0.843 - 6CAP H87 196 1.962 3.018 -0.978 - 6CAP H88 197 2.020 3.187 -0.994 - 4.32321 4.32321 4.32321 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258600.0 - 197 - 1TET C1 1 1.392 2.727 0.278 - 1TET O1 2 1.406 2.672 0.170 - 1TET C2 3 1.296 2.675 0.376 - 1TET C3 4 1.268 2.735 0.502 - 1TET C4 5 1.166 2.679 0.582 - 1TET C5 6 1.092 2.572 0.542 - 1TET C6 7 0.985 2.522 0.627 - 1TET C7 8 1.010 2.474 0.756 - 1TET C8 9 0.903 2.440 0.843 - 1TET C9 10 0.772 2.434 0.797 - 1TET O2 11 0.673 2.396 0.890 - 1TET C10 12 0.538 2.388 0.844 - 1TET C11 13 0.754 2.465 0.658 - 1TET C12 14 0.854 2.512 0.578 - 1TET C13 15 1.145 2.445 0.811 - 1TET C14 16 1.185 2.493 0.935 - 1TET C15 17 1.315 2.459 0.978 - 1TET C16 18 1.409 2.396 0.898 - 1TET C17 19 1.373 2.349 0.773 - 1TET C18 20 1.241 2.376 0.727 - 1TET C19 21 1.471 2.270 0.691 - 1TET N1 22 1.531 2.372 0.607 - 1TET C20 23 1.410 2.153 0.616 - 1TET C21 24 1.114 2.515 0.417 - 1TET C22 25 1.218 2.565 0.334 - 1TET H1 26 1.316 2.830 0.522 - 1TET H2 27 1.143 2.726 0.677 - 1TET H3 28 0.925 2.407 0.944 - 1TET H4 29 0.496 2.488 0.838 - 1TET H5 30 0.482 2.326 0.915 - 1TET H6 31 0.536 2.342 0.744 - 1TET H7 32 0.658 2.451 0.610 - 1TET H8 33 0.839 2.564 0.484 - 1TET H9 34 1.121 2.549 1.002 - 1TET H10 35 1.345 2.493 1.077 - 1TET H11 36 1.509 2.382 0.938 - 1TET H12 37 1.203 2.345 0.629 - 1TET H13 38 1.544 2.231 0.763 - 1TET H14 39 1.482 2.462 0.606 - 1TET H15 40 1.361 2.084 0.686 - 1TET H16 41 1.487 2.099 0.562 - 1TET H17 42 1.336 2.189 0.543 - 1TET H18 43 1.069 2.426 0.376 - 1TET H19 44 1.239 2.519 0.238 - 2TET C23 45 1.657 2.357 0.558 - 2TET O3 46 1.708 2.243 0.549 - 2TET C24 47 1.723 2.472 0.489 - 2TET C25 48 1.848 2.457 0.430 - 2TET C26 49 1.913 2.560 0.372 - 2TET C27 50 1.858 2.691 0.371 - 2TET C28 51 1.928 2.799 0.298 - 2TET C29 52 1.982 2.775 0.165 - 2TET C30 53 2.062 2.876 0.108 - 2TET C31 54 2.087 3.001 0.170 - 2TET O4 55 2.162 3.105 0.117 - 2TET C32 56 2.212 3.091 -0.019 - 2TET C33 57 2.030 3.022 0.297 - 2TET C34 58 1.952 2.922 0.355 - 2TET C35 59 1.946 2.655 0.075 - 2TET C36 60 2.042 2.603 -0.015 - 2TET C37 61 2.018 2.499 -0.100 - 2TET C38 62 1.888 2.452 -0.107 - 2TET C39 63 1.786 2.506 -0.029 - 2TET C40 64 1.818 2.604 0.063 - 2TET C41 65 1.645 2.452 -0.039 - 2TET N2 66 1.546 2.547 -0.077 - 2TET C42 67 1.603 2.390 0.093 - 2TET C43 68 1.730 2.712 0.433 - 2TET C44 69 1.668 2.604 0.495 - 2TET H20 70 1.899 2.362 0.422 - 2TET H21 71 1.999 2.525 0.315 - 2TET H22 72 2.111 2.861 0.012 - 2TET H23 73 2.130 3.052 -0.081 - 2TET H24 74 2.297 3.024 -0.023 - 2TET H25 75 2.248 3.189 -0.052 - 2TET H26 76 2.050 3.115 0.350 - 2TET H27 77 1.911 2.937 0.454 - 2TET H28 78 2.141 2.648 -0.011 - 2TET H29 79 2.094 2.451 -0.161 - 2TET H30 80 1.860 2.377 -0.182 - 2TET H31 81 1.736 2.638 0.126 - 2TET H32 82 1.645 2.366 -0.106 - 2TET H33 83 1.505 2.611 -0.007 - 2TET H34 84 1.515 2.326 0.092 - 2TET H35 85 1.578 2.474 0.159 - 2TET H36 86 1.678 2.326 0.140 - 2TET H37 87 1.691 2.811 0.413 - 2TET H38 88 1.571 2.617 0.541 - 3TET C45 89 1.508 2.558 -0.210 - 3TET O5 90 1.576 2.508 -0.299 - 3TET C46 91 1.392 2.645 -0.246 - 3TET C47 92 1.371 2.679 -0.383 - 3TET C48 93 1.260 2.750 -0.423 - 3TET C49 94 1.167 2.797 -0.331 - 3TET C50 95 1.044 2.854 -0.384 - 3TET C51 96 1.041 2.955 -0.485 - 3TET C52 97 0.910 3.005 -0.512 - 3TET C53 98 0.790 2.958 -0.465 - 3TET O6 99 0.669 3.020 -0.507 - 3TET C54 100 0.559 2.931 -0.513 - 3TET C55 101 0.803 2.852 -0.371 - 3TET C56 102 0.922 2.798 -0.328 - 3TET C57 103 1.159 3.020 -0.550 - 3TET C58 104 1.161 3.023 -0.692 - 3TET C59 105 1.269 3.076 -0.758 - 3TET C60 106 1.372 3.131 -0.684 - 3TET C61 107 1.379 3.122 -0.542 - 3TET C62 108 1.271 3.066 -0.474 - 3TET C63 109 1.500 3.171 -0.467 - 3TET N3 110 1.516 3.318 -0.477 - 3TET C64 111 1.630 3.110 -0.518 - 3TET C65 112 1.187 2.761 -0.200 - 3TET C66 113 1.291 2.681 -0.153 - 3TET H39 114 1.453 2.645 -0.447 - 3TET H40 115 1.252 2.790 -0.524 - 3TET H41 116 0.914 3.089 -0.581 - 3TET H42 117 0.477 2.988 -0.555 - 3TET H43 118 0.527 2.903 -0.412 - 3TET H44 119 0.572 2.842 -0.575 - 3TET H45 120 0.714 2.806 -0.328 - 3TET H46 121 0.928 2.711 -0.262 - 3TET H47 122 1.069 2.992 -0.742 - 3TET H48 123 1.265 3.087 -0.866 - 3TET H49 124 1.453 3.178 -0.737 - 3TET H50 125 1.286 3.058 -0.366 - 3TET H51 126 1.489 3.147 -0.361 - 3TET H52 127 1.515 3.355 -0.572 - 3TET H53 128 1.619 3.003 -0.537 - 3TET H54 129 1.703 3.108 -0.436 - 3TET H55 130 1.664 3.159 -0.610 - 3TET H56 131 1.109 2.785 -0.130 - 3TET H57 132 1.304 2.664 -0.047 - 4TET C67 133 1.575 3.396 -0.388 - 4TET O7 134 1.613 3.346 -0.284 - 4TET C68 135 1.597 3.542 -0.405 - 4TET C69 136 1.700 3.610 -0.339 - 4TET C70 137 1.731 3.735 -0.373 - 4TET C71 138 1.652 3.812 -0.457 - 4TET C72 139 1.686 3.958 -0.470 - 4TET C73 140 1.714 4.018 -0.595 - 4TET C74 141 1.758 4.154 -0.597 - 4TET C75 142 1.771 4.232 -0.478 - 4TET O8 143 1.809 4.367 -0.487 - 4TET C76 144 1.887 4.408 -0.377 - 4TET C77 145 1.739 4.168 -0.354 - 4TET C78 146 1.704 4.030 -0.349 - 4TET C79 147 1.706 3.949 -0.727 - 4TET C80 148 1.651 4.009 -0.837 - 4TET C81 149 1.645 3.943 -0.962 - 4TET C82 150 1.686 3.805 -0.978 - 4TET C83 151 1.744 3.745 -0.864 - 4TET C84 152 1.755 3.817 -0.744 - 4TET C85 153 1.789 3.601 -0.867 - 4TET N4 154 1.696 3.526 -0.783 - 4TET C86 155 1.934 3.580 -0.815 - 4TET C87 156 1.546 3.755 -0.527 - 4TET C88 157 1.521 3.615 -0.501 - 4TET H58 158 1.768 3.556 -0.273 - 4TET H59 159 1.812 3.785 -0.320 - 4TET H60 160 1.780 4.204 -0.691 - 4TET H61 161 1.958 4.328 -0.350 - 4TET H62 162 1.822 4.427 -0.291 - 4TET H63 163 1.946 4.495 -0.404 - 4TET H64 164 1.738 4.225 -0.261 - 4TET H65 165 1.684 3.980 -0.255 - 4TET H66 166 1.628 4.116 -0.835 - 4TET H67 167 1.608 3.998 -1.047 - 4TET H68 168 1.673 3.754 -1.074 - 4TET H69 169 1.811 3.775 -0.661 - 4TET H70 170 1.788 3.563 -0.969 - 4TET H71 171 1.733 3.483 -0.699 - 4TET H72 172 1.978 3.480 -0.824 - 4TET H73 173 1.946 3.610 -0.711 - 4TET H74 174 1.997 3.647 -0.875 - 4TET H75 175 1.477 3.813 -0.587 - 4TET H76 176 1.439 3.567 -0.553 - 5CAP C89 177 1.537 2.910 0.216 - 5CAP O9 178 1.461 2.840 0.316 - 5CAP H77 179 1.476 2.951 0.135 - 5CAP H78 180 1.599 2.837 0.164 - 5CAP H79 181 1.607 2.986 0.254 - 6CAP C90 182 1.316 3.437 -0.978 - 6CAP C91 183 1.393 3.569 -0.972 - 6CAP C92 184 1.330 3.671 -0.875 - 6CAP C93 185 1.392 3.635 -1.114 - 6CAP O10 186 1.532 3.545 -0.946 - 6CAP C94 187 1.569 3.502 -0.825 - 6CAP O11 188 1.503 3.431 -0.754 - 6CAP H80 189 1.390 3.359 -1.001 - 6CAP H81 190 1.247 3.447 -1.062 - 6CAP H82 191 1.257 3.422 -0.887 - 6CAP H83 192 1.232 3.709 -0.905 - 6CAP H84 193 1.401 3.752 -0.866 - 6CAP H85 194 1.312 3.630 -0.776 - 6CAP H86 195 1.295 3.667 -1.153 - 6CAP H87 196 1.458 3.722 -1.112 - 6CAP H88 197 1.434 3.566 -1.188 - 4.33190 4.33190 4.33190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258800.0 - 197 - 1TET C1 1 1.526 2.638 0.826 - 1TET O1 2 1.496 2.545 0.749 - 1TET C2 3 1.583 2.762 0.772 - 1TET C3 4 1.602 2.772 0.630 - 1TET C4 5 1.656 2.885 0.576 - 1TET C5 6 1.692 2.995 0.656 - 1TET C6 7 1.753 3.118 0.592 - 1TET C7 8 1.702 3.177 0.477 - 1TET C8 9 1.774 3.286 0.421 - 1TET C9 10 1.889 3.342 0.481 - 1TET O2 11 1.940 3.453 0.412 - 1TET C10 12 2.058 3.508 0.480 - 1TET C11 13 1.934 3.283 0.602 - 1TET C12 14 1.864 3.172 0.652 - 1TET C13 15 1.581 3.132 0.404 - 1TET C14 16 1.462 3.096 0.476 - 1TET C15 17 1.352 3.042 0.411 - 1TET C16 18 1.368 3.015 0.274 - 1TET C17 19 1.478 3.051 0.197 - 1TET C18 20 1.585 3.111 0.267 - 1TET C19 21 1.483 3.003 0.054 - 1TET N1 22 1.554 2.879 0.054 - 1TET C20 23 1.544 3.105 -0.044 - 1TET C21 24 1.659 2.992 0.788 - 1TET C22 25 1.607 2.878 0.850 - 1TET H1 26 1.571 2.688 0.569 - 1TET H2 27 1.664 2.883 0.468 - 1TET H3 28 1.737 3.325 0.327 - 1TET H4 29 2.138 3.435 0.489 - 1TET H5 30 2.043 3.559 0.575 - 1TET H6 31 2.101 3.588 0.420 - 1TET H7 32 2.017 3.326 0.657 - 1TET H8 33 1.916 3.135 0.740 - 1TET H9 34 1.454 3.112 0.584 - 1TET H10 35 1.261 3.003 0.456 - 1TET H11 36 1.296 2.958 0.217 - 1TET H12 37 1.680 3.133 0.220 - 1TET H13 38 1.382 2.989 0.015 - 1TET H14 39 1.647 2.877 0.099 - 1TET H15 40 1.653 3.113 -0.027 - 1TET H16 41 1.498 3.203 -0.024 - 1TET H17 42 1.534 3.078 -0.149 - 1TET H18 43 1.672 3.076 0.854 - 1TET H19 44 1.592 2.888 0.956 - 2TET C23 45 1.498 2.759 0.028 - 2TET O3 46 1.385 2.753 -0.021 - 2TET C24 47 1.570 2.635 0.061 - 2TET C25 48 1.536 2.510 -0.002 - 2TET C26 49 1.607 2.398 0.036 - 2TET C27 50 1.705 2.392 0.133 - 2TET C28 51 1.772 2.270 0.171 - 2TET C29 52 1.909 2.259 0.216 - 2TET C30 53 1.966 2.132 0.235 - 2TET C31 54 1.889 2.017 0.225 - 2TET O4 55 1.956 1.896 0.238 - 2TET C32 56 1.903 1.788 0.156 - 2TET C33 57 1.753 2.031 0.197 - 2TET C34 58 1.692 2.151 0.170 - 2TET C35 59 1.997 2.373 0.213 - 2TET C36 60 2.057 2.411 0.332 - 2TET C37 61 2.130 2.528 0.334 - 2TET C38 62 2.146 2.606 0.217 - 2TET C39 63 2.088 2.568 0.099 - 2TET C40 64 2.011 2.449 0.101 - 2TET C41 65 2.106 2.649 -0.030 - 2TET N2 66 1.989 2.652 -0.123 - 2TET C42 67 2.226 2.583 -0.098 - 2TET C43 68 1.732 2.514 0.204 - 2TET C44 69 1.665 2.634 0.169 - 2TET H20 70 1.462 2.509 -0.080 - 2TET H21 71 1.588 2.307 -0.019 - 2TET H22 72 2.072 2.117 0.250 - 2TET H23 73 1.807 1.753 0.193 - 2TET H24 74 1.968 1.700 0.156 - 2TET H25 75 1.896 1.824 0.053 - 2TET H26 76 1.696 1.939 0.200 - 2TET H27 77 1.588 2.160 0.141 - 2TET H28 78 2.028 2.360 0.424 - 2TET H29 79 2.174 2.556 0.429 - 2TET H30 80 2.198 2.702 0.224 - 2TET H31 81 1.956 2.411 0.014 - 2TET H32 82 2.127 2.753 -0.002 - 2TET H33 83 1.970 2.570 -0.181 - 2TET H34 84 2.246 2.627 -0.197 - 2TET H35 85 2.208 2.476 -0.111 - 2TET H36 86 2.323 2.601 -0.051 - 2TET H37 87 1.802 2.512 0.287 - 2TET H38 88 1.679 2.719 0.235 - 3TET C45 89 1.913 2.766 -0.152 - 3TET O5 90 1.943 2.872 -0.100 - 3TET C46 91 1.780 2.746 -0.227 - 3TET C47 92 1.696 2.847 -0.261 - 3TET C48 93 1.571 2.825 -0.327 - 3TET C49 94 1.522 2.693 -0.356 - 3TET C50 95 1.400 2.665 -0.440 - 3TET C51 96 1.372 2.733 -0.563 - 3TET C52 97 1.254 2.709 -0.632 - 3TET C53 98 1.160 2.612 -0.589 - 3TET O6 99 1.046 2.598 -0.663 - 3TET C54 100 0.948 2.508 -0.606 - 3TET C55 101 1.196 2.541 -0.475 - 3TET C56 102 1.309 2.570 -0.400 - 3TET C57 103 1.467 2.830 -0.621 - 3TET C58 104 1.606 2.805 -0.647 - 3TET C59 105 1.686 2.903 -0.695 - 3TET C60 106 1.635 3.029 -0.723 - 3TET C61 107 1.494 3.063 -0.708 - 3TET C62 108 1.415 2.957 -0.656 - 3TET C63 109 1.440 3.195 -0.746 - 3TET N3 110 1.337 3.251 -0.661 - 3TET C64 111 1.372 3.186 -0.886 - 3TET C65 112 1.607 2.590 -0.315 - 3TET C66 113 1.728 2.619 -0.250 - 3TET H39 114 1.727 2.950 -0.239 - 3TET H40 115 1.518 2.916 -0.356 - 3TET H41 116 1.231 2.758 -0.725 - 3TET H42 117 0.846 2.524 -0.645 - 3TET H43 118 0.940 2.518 -0.497 - 3TET H44 119 0.969 2.400 -0.614 - 3TET H45 120 1.133 2.460 -0.439 - 3TET H46 121 1.327 2.510 -0.312 - 3TET H47 122 1.651 2.710 -0.621 - 3TET H48 123 1.786 2.872 -0.719 - 3TET H49 124 1.695 3.107 -0.768 - 3TET H50 125 1.310 2.981 -0.644 - 3TET H51 126 1.526 3.261 -0.754 - 3TET H52 127 1.270 3.310 -0.712 - 3TET H53 128 1.278 3.131 -0.878 - 3TET H54 129 1.437 3.135 -0.959 - 3TET H55 130 1.354 3.287 -0.922 - 3TET H56 131 1.583 2.489 -0.345 - 3TET H57 132 1.792 2.538 -0.219 - 4TET C67 133 1.357 3.292 -0.532 - 4TET O7 134 1.463 3.271 -0.478 - 4TET C68 135 1.241 3.351 -0.450 - 4TET C69 136 1.271 3.404 -0.320 - 4TET C70 137 1.173 3.458 -0.242 - 4TET C71 138 1.037 3.466 -0.289 - 4TET C72 139 0.927 3.524 -0.201 - 4TET C73 140 0.826 3.621 -0.236 - 4TET C74 141 0.728 3.659 -0.140 - 4TET C75 142 0.722 3.596 -0.016 - 4TET O8 143 0.611 3.629 0.061 - 4TET C76 144 0.630 3.616 0.202 - 4TET C77 145 0.831 3.510 0.019 - 4TET C78 146 0.926 3.480 -0.073 - 4TET C79 147 0.823 3.673 -0.381 - 4TET C80 148 0.700 3.694 -0.445 - 4TET C81 149 0.698 3.746 -0.576 - 4TET C82 150 0.814 3.787 -0.637 - 4TET C83 151 0.937 3.778 -0.571 - 4TET C84 152 0.944 3.716 -0.447 - 4TET C85 153 1.062 3.839 -0.632 - 4TET N4 154 1.171 3.737 -0.619 - 4TET C86 155 1.102 3.961 -0.547 - 4TET C87 156 1.004 3.409 -0.413 - 4TET C88 157 1.108 3.347 -0.495 - 4TET H58 158 1.367 3.394 -0.270 - 4TET H59 159 1.197 3.500 -0.145 - 4TET H60 160 0.647 3.726 -0.169 - 4TET H61 161 0.721 3.659 0.245 - 4TET H62 162 0.611 3.515 0.241 - 4TET H63 163 0.553 3.682 0.240 - 4TET H64 164 0.835 3.465 0.118 - 4TET H65 165 0.998 3.407 -0.037 - 4TET H66 166 0.604 3.672 -0.400 - 4TET H67 167 0.603 3.751 -0.627 - 4TET H68 168 0.806 3.830 -0.737 - 4TET H69 169 1.037 3.710 -0.391 - 4TET H70 170 1.047 3.873 -0.735 - 4TET H71 171 1.172 3.671 -0.542 - 4TET H72 172 1.179 4.011 -0.607 - 4TET H73 173 1.149 3.942 -0.450 - 4TET H74 174 1.020 4.033 -0.531 - 4TET H75 175 0.903 3.409 -0.451 - 4TET H76 176 1.088 3.311 -0.595 - 5CAP C89 177 1.478 2.513 1.018 - 5CAP O9 178 1.500 2.640 0.965 - 5CAP H77 179 1.475 2.516 1.127 - 5CAP H78 180 1.551 2.439 0.983 - 5CAP H79 181 1.379 2.472 0.997 - 6CAP C90 182 1.474 3.804 -0.904 - 6CAP C91 183 1.340 3.752 -0.948 - 6CAP C92 184 1.352 3.614 -1.018 - 6CAP C93 185 1.294 3.841 -1.057 - 6CAP O10 186 1.238 3.762 -0.841 - 6CAP C94 187 1.250 3.695 -0.726 - 6CAP O11 188 1.306 3.587 -0.708 - 6CAP H80 189 1.555 3.807 -0.978 - 6CAP H81 190 1.513 3.733 -0.831 - 6CAP H82 191 1.471 3.904 -0.857 - 6CAP H83 192 1.249 3.591 -1.045 - 6CAP H84 193 1.397 3.538 -0.952 - 6CAP H85 194 1.410 3.632 -1.109 - 6CAP H86 195 1.374 3.856 -1.130 - 6CAP H87 196 1.209 3.808 -1.117 - 6CAP H88 197 1.272 3.939 -1.014 - 4.32112 4.32112 4.32112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260800.0 - 197 - 1TET C1 1 1.717 3.260 0.771 - 1TET O1 2 1.760 3.147 0.795 - 1TET C2 3 1.702 3.287 0.630 - 1TET C3 4 1.714 3.189 0.533 - 1TET C4 5 1.726 3.222 0.398 - 1TET C5 6 1.725 3.354 0.352 - 1TET C6 7 1.742 3.385 0.206 - 1TET C7 8 1.663 3.332 0.105 - 1TET C8 9 1.688 3.374 -0.031 - 1TET C9 10 1.776 3.476 -0.058 - 1TET O2 11 1.787 3.495 -0.191 - 1TET C10 12 1.808 3.625 -0.233 - 1TET C11 13 1.857 3.531 0.040 - 1TET C12 14 1.837 3.484 0.172 - 1TET C13 15 1.543 3.242 0.127 - 1TET C14 16 1.440 3.284 0.219 - 1TET C15 17 1.326 3.209 0.244 - 1TET C16 18 1.302 3.100 0.160 - 1TET C17 19 1.395 3.061 0.068 - 1TET C18 20 1.521 3.125 0.056 - 1TET C19 21 1.362 2.943 -0.026 - 1TET N1 22 1.450 2.832 -0.015 - 1TET C20 23 1.363 2.995 -0.169 - 1TET C21 24 1.708 3.454 0.444 - 1TET C22 25 1.697 3.421 0.580 - 1TET H1 26 1.724 3.084 0.560 - 1TET H2 27 1.744 3.142 0.328 - 1TET H3 28 1.635 3.341 -0.120 - 1TET H4 29 1.858 3.682 -0.154 - 1TET H5 30 1.716 3.681 -0.252 - 1TET H6 31 1.870 3.625 -0.323 - 1TET H7 32 1.936 3.604 0.027 - 1TET H8 33 1.904 3.523 0.247 - 1TET H9 34 1.460 3.377 0.271 - 1TET H10 35 1.257 3.252 0.315 - 1TET H11 36 1.209 3.045 0.169 - 1TET H12 37 1.593 3.086 -0.015 - 1TET H13 38 1.258 2.914 -0.018 - 1TET H14 39 1.542 2.852 0.023 - 1TET H15 40 1.322 2.929 -0.246 - 1TET H16 41 1.468 3.016 -0.196 - 1TET H17 42 1.302 3.085 -0.172 - 1TET H18 43 1.707 3.557 0.409 - 1TET H19 44 1.691 3.502 0.653 - 2TET C23 45 1.416 2.706 -0.061 - 2TET O3 46 1.313 2.690 -0.124 - 2TET C24 47 1.503 2.589 -0.025 - 2TET C25 48 1.475 2.465 -0.078 - 2TET C26 49 1.533 2.348 -0.027 - 2TET C27 50 1.635 2.354 0.074 - 2TET C28 51 1.691 2.231 0.140 - 2TET C29 52 1.826 2.225 0.193 - 2TET C30 53 1.874 2.104 0.248 - 2TET C31 54 1.789 2.002 0.281 - 2TET O4 55 1.844 1.900 0.354 - 2TET C32 56 1.765 1.794 0.411 - 2TET C33 57 1.652 2.010 0.243 - 2TET C34 58 1.606 2.116 0.164 - 2TET C35 59 1.927 2.322 0.165 - 2TET C36 60 2.013 2.374 0.260 - 2TET C37 61 2.113 2.465 0.228 - 2TET C38 62 2.117 2.514 0.097 - 2TET C39 63 2.027 2.476 0.001 - 2TET C40 64 1.933 2.378 0.035 - 2TET C41 65 2.029 2.538 -0.131 - 2TET N2 66 1.899 2.558 -0.191 - 2TET C42 67 2.111 2.457 -0.229 - 2TET C43 68 1.671 2.487 0.117 - 2TET C44 69 1.605 2.602 0.066 - 2TET H20 70 1.403 2.453 -0.157 - 2TET H21 71 1.499 2.258 -0.077 - 2TET H22 72 1.980 2.091 0.265 - 2TET H23 73 1.690 1.832 0.483 - 2TET H24 74 1.823 1.721 0.467 - 2TET H25 75 1.717 1.742 0.327 - 2TET H26 76 1.586 1.932 0.281 - 2TET H27 77 1.504 2.121 0.127 - 2TET H28 78 2.010 2.352 0.367 - 2TET H29 79 2.184 2.499 0.303 - 2TET H30 80 2.205 2.575 0.082 - 2TET H31 81 1.867 2.340 -0.043 - 2TET H32 82 2.079 2.634 -0.110 - 2TET H33 83 1.845 2.472 -0.207 - 2TET H34 84 2.070 2.356 -0.245 - 2TET H35 85 2.213 2.439 -0.195 - 2TET H36 86 2.118 2.509 -0.325 - 2TET H37 87 1.751 2.507 0.187 - 2TET H38 88 1.625 2.699 0.111 - 3TET C45 89 1.848 2.680 -0.236 - 3TET O5 90 1.916 2.775 -0.213 - 3TET C46 91 1.719 2.702 -0.305 - 3TET C47 92 1.661 2.826 -0.325 - 3TET C48 93 1.546 2.843 -0.401 - 3TET C49 94 1.474 2.734 -0.447 - 3TET C50 95 1.344 2.747 -0.516 - 3TET C51 96 1.322 2.830 -0.629 - 3TET C52 97 1.198 2.821 -0.698 - 3TET C53 98 1.093 2.731 -0.663 - 3TET O6 99 0.984 2.726 -0.747 - 3TET C54 100 0.866 2.661 -0.689 - 3TET C55 101 1.119 2.647 -0.549 - 3TET C56 102 1.242 2.661 -0.477 - 3TET C57 103 1.424 2.919 -0.678 - 3TET C58 104 1.555 2.870 -0.714 - 3TET C59 105 1.649 2.962 -0.756 - 3TET C60 106 1.622 3.098 -0.755 - 3TET C61 107 1.494 3.148 -0.728 - 3TET C62 108 1.392 3.057 -0.695 - 3TET C63 109 1.457 3.290 -0.751 - 3TET N3 110 1.418 3.343 -0.621 - 3TET C64 111 1.348 3.312 -0.847 - 3TET C65 112 1.532 2.607 -0.428 - 3TET C66 113 1.646 2.594 -0.356 - 3TET H39 114 1.716 2.915 -0.295 - 3TET H40 115 1.502 2.940 -0.422 - 3TET H41 116 1.188 2.880 -0.789 - 3TET H42 117 0.838 2.710 -0.595 - 3TET H43 118 0.878 2.557 -0.656 - 3TET H44 119 0.781 2.664 -0.757 - 3TET H45 120 1.050 2.575 -0.508 - 3TET H46 121 1.249 2.602 -0.386 - 3TET H47 122 1.575 2.764 -0.712 - 3TET H48 123 1.738 2.927 -0.808 - 3TET H49 124 1.693 3.176 -0.784 - 3TET H50 125 1.295 3.096 -0.672 - 3TET H51 126 1.546 3.348 -0.779 - 3TET H52 127 1.343 3.296 -0.570 - 3TET H53 128 1.253 3.282 -0.802 - 3TET H54 129 1.371 3.245 -0.931 - 3TET H55 130 1.343 3.416 -0.878 - 3TET H56 131 1.474 2.523 -0.465 - 3TET H57 132 1.683 2.493 -0.339 - 4TET C67 133 1.450 3.468 -0.572 - 4TET O7 134 1.502 3.546 -0.648 - 4TET C68 135 1.428 3.494 -0.429 - 4TET C69 136 1.464 3.617 -0.373 - 4TET C70 137 1.444 3.642 -0.234 - 4TET C71 138 1.404 3.541 -0.152 - 4TET C72 139 1.384 3.569 -0.008 - 4TET C73 140 1.268 3.541 0.059 - 4TET C74 141 1.258 3.578 0.197 - 4TET C75 142 1.360 3.629 0.268 - 4TET O8 143 1.338 3.669 0.394 - 4TET C76 144 1.431 3.748 0.469 - 4TET C77 145 1.482 3.659 0.201 - 4TET C78 146 1.491 3.637 0.062 - 4TET C79 147 1.149 3.478 -0.009 - 4TET C80 148 1.078 3.373 0.053 - 4TET C81 149 0.969 3.311 -0.009 - 4TET C82 150 0.926 3.353 -0.134 - 4TET C83 151 0.993 3.455 -0.200 - 4TET C84 152 1.103 3.518 -0.134 - 4TET C85 153 0.947 3.498 -0.337 - 4TET N4 154 1.045 3.460 -0.439 - 4TET C86 155 0.913 3.649 -0.337 - 4TET C87 156 1.380 3.416 -0.204 - 4TET C88 157 1.388 3.394 -0.342 - 4TET H58 158 1.507 3.700 -0.427 - 4TET H59 159 1.461 3.740 -0.191 - 4TET H60 160 1.167 3.564 0.255 - 4TET H61 161 1.397 3.786 0.565 - 4TET H62 162 1.467 3.828 0.404 - 4TET H63 163 1.522 3.689 0.481 - 4TET H64 164 1.567 3.707 0.247 - 4TET H65 165 1.579 3.671 0.010 - 4TET H66 166 1.110 3.343 0.152 - 4TET H67 167 0.906 3.245 0.052 - 4TET H68 168 0.847 3.298 -0.182 - 4TET H69 169 1.150 3.609 -0.174 - 4TET H70 170 0.852 3.447 -0.359 - 4TET H71 171 1.129 3.515 -0.450 - 4TET H72 172 1.008 3.704 -0.321 - 4TET H73 173 0.845 3.677 -0.257 - 4TET H74 174 0.870 3.669 -0.435 - 4TET H75 175 1.352 3.336 -0.136 - 4TET H76 176 1.368 3.295 -0.382 - 5CAP C89 177 1.697 3.308 0.997 - 5CAP O9 178 1.688 3.352 0.863 - 5CAP H77 179 1.648 3.375 1.067 - 5CAP H78 180 1.801 3.296 1.027 - 5CAP H79 181 1.641 3.215 1.013 - 6CAP C90 182 0.958 3.107 -0.697 - 6CAP C91 183 0.932 3.121 -0.546 - 6CAP C92 184 1.037 3.039 -0.480 - 6CAP C93 185 0.794 3.063 -0.514 - 6CAP O10 186 0.928 3.258 -0.495 - 6CAP C94 187 1.042 3.332 -0.494 - 6CAP O11 188 1.148 3.311 -0.557 - 6CAP H80 189 1.059 3.133 -0.726 - 6CAP H81 190 0.880 3.162 -0.752 - 6CAP H82 191 0.945 3.004 -0.734 - 6CAP H83 192 1.018 2.931 -0.484 - 6CAP H84 193 1.042 3.057 -0.373 - 6CAP H85 194 1.132 3.072 -0.525 - 6CAP H86 195 0.760 3.067 -0.410 - 6CAP H87 196 0.718 3.121 -0.568 - 6CAP H88 197 0.779 2.962 -0.552 - 4.32783 4.32783 4.32783 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 261200.0 - 197 - 1TET C1 1 1.123 3.215 0.962 - 1TET O1 2 1.122 3.176 1.075 - 1TET C2 3 1.064 3.127 0.860 - 1TET C3 4 1.094 3.150 0.726 - 1TET C4 5 1.030 3.075 0.631 - 1TET C5 6 0.950 2.965 0.656 - 1TET C6 7 0.889 2.880 0.553 - 1TET C7 8 0.963 2.821 0.443 - 1TET C8 9 0.891 2.752 0.340 - 1TET C9 10 0.758 2.738 0.351 - 1TET O2 11 0.676 2.667 0.255 - 1TET C10 12 0.742 2.586 0.158 - 1TET C11 13 0.688 2.786 0.461 - 1TET C12 14 0.754 2.855 0.554 - 1TET C13 15 1.109 2.829 0.439 - 1TET C14 16 1.185 2.784 0.542 - 1TET C15 17 1.326 2.798 0.533 - 1TET C16 18 1.391 2.865 0.426 - 1TET C17 19 1.308 2.897 0.318 - 1TET C18 20 1.170 2.880 0.326 - 1TET C19 21 1.364 2.950 0.188 - 1TET N1 22 1.472 2.858 0.146 - 1TET C20 23 1.414 3.093 0.187 - 1TET C21 24 0.922 2.940 0.794 - 1TET C22 25 0.978 3.018 0.899 - 1TET H1 26 1.168 3.219 0.688 - 1TET H2 27 1.048 3.101 0.528 - 1TET H3 28 0.941 2.705 0.257 - 1TET H4 29 0.799 2.659 0.100 - 1TET H5 30 0.675 2.524 0.097 - 1TET H6 31 0.817 2.517 0.198 - 1TET H7 32 0.582 2.764 0.468 - 1TET H8 33 0.688 2.894 0.630 - 1TET H9 34 1.146 2.742 0.633 - 1TET H10 35 1.386 2.768 0.618 - 1TET H11 36 1.498 2.881 0.425 - 1TET H12 37 1.106 2.916 0.247 - 1TET H13 38 1.287 2.947 0.111 - 1TET H14 39 1.549 2.852 0.214 - 1TET H15 40 1.458 3.117 0.284 - 1TET H16 41 1.324 3.152 0.169 - 1TET H17 42 1.484 3.116 0.106 - 1TET H18 43 0.859 2.858 0.828 - 1TET H19 44 0.968 2.992 1.003 - 2TET C23 45 1.499 2.817 0.016 - 2TET O3 46 1.408 2.818 -0.068 - 2TET C24 47 1.637 2.778 -0.024 - 2TET C25 48 1.662 2.694 -0.129 - 2TET C26 49 1.785 2.654 -0.174 - 2TET C27 50 1.897 2.705 -0.111 - 2TET C28 51 2.031 2.673 -0.162 - 2TET C29 52 2.132 2.768 -0.185 - 2TET C30 53 2.269 2.733 -0.209 - 2TET C31 54 2.308 2.601 -0.217 - 2TET O4 55 2.432 2.542 -0.241 - 2TET C32 56 2.541 2.633 -0.236 - 2TET C33 57 2.211 2.501 -0.185 - 2TET C34 58 2.077 2.534 -0.159 - 2TET C35 59 2.091 2.911 -0.187 - 2TET C36 60 2.142 2.998 -0.090 - 2TET C37 61 2.111 3.140 -0.095 - 2TET C38 62 2.028 3.185 -0.201 - 2TET C39 63 1.975 3.096 -0.291 - 2TET C40 64 2.012 2.962 -0.288 - 2TET C41 65 1.895 3.146 -0.402 - 2TET N2 66 1.787 3.051 -0.425 - 2TET C42 67 1.978 3.160 -0.524 - 2TET C43 68 1.880 2.790 0.000 - 2TET C44 69 1.753 2.822 0.045 - 2TET H20 70 1.574 2.652 -0.174 - 2TET H21 71 1.793 2.587 -0.259 - 2TET H22 72 2.337 2.813 -0.233 - 2TET H23 73 2.542 2.675 -0.135 - 2TET H24 74 2.540 2.717 -0.306 - 2TET H25 75 2.634 2.577 -0.254 - 2TET H26 76 2.241 2.397 -0.177 - 2TET H27 77 2.002 2.458 -0.139 - 2TET H28 78 2.213 2.960 -0.017 - 2TET H29 79 2.149 3.211 -0.024 - 2TET H30 80 2.002 3.290 -0.202 - 2TET H31 81 1.991 2.891 -0.368 - 2TET H32 82 1.860 3.246 -0.373 - 2TET H33 83 1.799 2.954 -0.394 - 2TET H34 84 2.006 3.059 -0.554 - 2TET H35 85 2.071 3.213 -0.505 - 2TET H36 86 1.924 3.211 -0.604 - 2TET H37 87 1.964 2.843 0.044 - 2TET H38 88 1.740 2.896 0.125 - 3TET C45 89 1.675 3.082 -0.494 - 3TET O5 90 1.659 3.193 -0.546 - 3TET C46 91 1.585 2.970 -0.518 - 3TET C47 92 1.603 2.847 -0.450 - 3TET C48 93 1.519 2.741 -0.482 - 3TET C49 94 1.414 2.751 -0.577 - 3TET C50 95 1.333 2.636 -0.619 - 3TET C51 96 1.188 2.632 -0.619 - 3TET C52 97 1.123 2.522 -0.672 - 3TET C53 98 1.200 2.410 -0.715 - 3TET O6 99 1.149 2.292 -0.762 - 3TET C54 100 1.026 2.253 -0.691 - 3TET C55 101 1.339 2.411 -0.714 - 3TET C56 102 1.408 2.522 -0.664 - 3TET C57 103 1.110 2.745 -0.564 - 3TET C58 104 1.012 2.797 -0.648 - 3TET C59 105 0.936 2.908 -0.610 - 3TET C60 106 0.955 2.960 -0.476 - 3TET C61 107 1.058 2.906 -0.392 - 3TET C62 108 1.133 2.800 -0.442 - 3TET C63 109 1.078 2.951 -0.242 - 3TET N3 110 1.210 3.012 -0.224 - 3TET C64 111 1.059 2.851 -0.134 - 3TET C65 112 1.386 2.876 -0.632 - 3TET C66 113 1.467 2.988 -0.597 - 3TET H39 114 1.682 2.827 -0.379 - 3TET H40 115 1.539 2.644 -0.439 - 3TET H41 116 1.015 2.511 -0.673 - 3TET H42 117 1.024 2.143 -0.690 - 3TET H43 118 0.942 2.289 -0.752 - 3TET H44 119 1.022 2.288 -0.588 - 3TET H45 120 1.394 2.328 -0.757 - 3TET H46 121 1.516 2.523 -0.677 - 3TET H47 122 0.997 2.754 -0.747 - 3TET H48 123 0.859 2.952 -0.673 - 3TET H49 124 0.899 3.048 -0.448 - 3TET H50 125 1.219 2.758 -0.390 - 3TET H51 126 1.003 3.029 -0.228 - 3TET H52 127 1.283 2.953 -0.184 - 3TET H53 128 0.962 2.802 -0.149 - 3TET H54 129 1.059 2.897 -0.035 - 3TET H55 130 1.137 2.775 -0.143 - 3TET H56 131 1.307 2.889 -0.705 - 3TET H57 132 1.456 3.085 -0.646 - 4TET C67 133 1.241 3.145 -0.227 - 4TET O7 134 1.145 3.223 -0.260 - 4TET C68 135 1.371 3.198 -0.192 - 4TET C69 136 1.491 3.118 -0.211 - 4TET C70 137 1.615 3.166 -0.150 - 4TET C71 138 1.626 3.297 -0.095 - 4TET C72 139 1.749 3.355 -0.036 - 4TET C73 140 1.796 3.486 -0.066 - 4TET C74 141 1.910 3.537 0.008 - 4TET C75 142 1.981 3.454 0.088 - 4TET O8 143 2.091 3.507 0.146 - 4TET C76 144 2.157 3.433 0.256 - 4TET C77 145 1.925 3.330 0.127 - 4TET C78 146 1.810 3.287 0.063 - 4TET C79 147 1.740 3.587 -0.164 - 4TET C80 148 1.724 3.722 -0.135 - 4TET C81 149 1.682 3.807 -0.240 - 4TET C82 150 1.643 3.753 -0.363 - 4TET C83 151 1.648 3.616 -0.387 - 4TET C84 152 1.699 3.527 -0.285 - 4TET C85 153 1.609 3.565 -0.522 - 4TET N4 154 1.517 3.455 -0.520 - 4TET C86 155 1.735 3.513 -0.598 - 4TET C87 156 1.511 3.370 -0.094 - 4TET C88 157 1.380 3.327 -0.134 - 4TET H58 158 1.499 3.018 -0.252 - 4TET H59 159 1.702 3.102 -0.141 - 4TET H60 160 1.954 3.635 -0.006 - 4TET H61 161 2.236 3.490 0.306 - 4TET H62 162 2.207 3.347 0.211 - 4TET H63 163 2.079 3.407 0.328 - 4TET H64 164 1.962 3.268 0.207 - 4TET H65 165 1.774 3.188 0.090 - 4TET H66 166 1.744 3.759 -0.035 - 4TET H67 167 1.682 3.912 -0.214 - 4TET H68 168 1.610 3.820 -0.443 - 4TET H69 169 1.710 3.421 -0.304 - 4TET H70 170 1.569 3.643 -0.586 - 4TET H71 171 1.547 3.362 -0.547 - 4TET H72 172 1.704 3.479 -0.698 - 4TET H73 173 1.776 3.429 -0.543 - 4TET H74 174 1.807 3.592 -0.621 - 4TET H75 175 1.504 3.473 -0.061 - 4TET H76 176 1.290 3.384 -0.115 - 5CAP C89 177 1.216 3.415 1.041 - 5CAP O9 178 1.194 3.323 0.929 - 5CAP H77 179 1.285 3.380 1.119 - 5CAP H78 180 1.122 3.436 1.090 - 5CAP H79 181 1.262 3.507 1.003 - 6CAP C90 182 1.077 3.397 -0.535 - 6CAP C91 183 1.190 3.344 -0.628 - 6CAP C92 184 1.187 3.422 -0.758 - 6CAP C93 185 1.162 3.193 -0.647 - 6CAP O10 186 1.319 3.350 -0.558 - 6CAP C94 187 1.384 3.468 -0.548 - 6CAP O11 188 1.335 3.582 -0.553 - 6CAP H80 189 1.103 3.490 -0.482 - 6CAP H81 190 1.043 3.323 -0.462 - 6CAP H82 191 0.989 3.427 -0.594 - 6CAP H83 192 1.270 3.396 -0.823 - 6CAP H84 193 1.201 3.529 -0.743 - 6CAP H85 194 1.094 3.404 -0.813 - 6CAP H86 195 1.221 3.148 -0.727 - 6CAP H87 196 1.186 3.143 -0.553 - 6CAP H88 197 1.058 3.178 -0.679 - 4.32515 4.32515 4.32515 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 261600.0 - 197 - 1TET C1 1 1.545 2.644 0.408 - 1TET O1 2 1.569 2.682 0.293 - 1TET C2 3 1.410 2.599 0.441 - 1TET C3 4 1.382 2.532 0.559 - 1TET C4 5 1.251 2.501 0.597 - 1TET C5 6 1.145 2.531 0.509 - 1TET C6 7 1.007 2.509 0.547 - 1TET C7 8 0.966 2.377 0.599 - 1TET C8 9 0.838 2.365 0.647 - 1TET C9 10 0.743 2.467 0.637 - 1TET O2 11 0.616 2.447 0.681 - 1TET C10 12 0.500 2.502 0.613 - 1TET C11 13 0.784 2.590 0.578 - 1TET C12 14 0.915 2.609 0.537 - 1TET C13 15 1.048 2.256 0.602 - 1TET C14 16 1.049 2.175 0.720 - 1TET C15 17 1.127 2.065 0.729 - 1TET C16 18 1.206 2.026 0.618 - 1TET C17 19 1.209 2.104 0.499 - 1TET C18 20 1.130 2.222 0.495 - 1TET C19 21 1.305 2.064 0.386 - 1TET N1 22 1.411 2.164 0.378 - 1TET C20 23 1.220 2.049 0.263 - 1TET C21 24 1.161 2.592 0.383 - 1TET C22 25 1.296 2.629 0.351 - 1TET H1 26 1.465 2.503 0.623 - 1TET H2 27 1.227 2.450 0.690 - 1TET H3 28 0.805 2.269 0.685 - 1TET H4 29 0.518 2.608 0.593 - 1TET H5 30 0.406 2.490 0.669 - 1TET H6 31 0.488 2.446 0.519 - 1TET H7 32 0.709 2.668 0.576 - 1TET H8 33 0.944 2.700 0.487 - 1TET H9 34 0.992 2.208 0.806 - 1TET H10 35 1.121 2.011 0.823 - 1TET H11 36 1.273 1.940 0.627 - 1TET H12 37 1.134 2.292 0.412 - 1TET H13 38 1.350 1.967 0.410 - 1TET H14 39 1.405 2.252 0.428 - 1TET H15 40 1.128 1.997 0.291 - 1TET H16 41 1.265 1.976 0.195 - 1TET H17 42 1.198 2.147 0.220 - 1TET H18 43 1.087 2.609 0.306 - 1TET H19 44 1.307 2.685 0.259 - 2TET C23 45 1.524 2.135 0.299 - 2TET O3 46 1.535 2.034 0.230 - 2TET C24 47 1.644 2.226 0.301 - 2TET C25 48 1.732 2.223 0.197 - 2TET C26 49 1.843 2.304 0.196 - 2TET C27 50 1.875 2.385 0.304 - 2TET C28 51 2.000 2.473 0.305 - 2TET C29 52 2.038 2.565 0.197 - 2TET C30 53 2.155 2.641 0.205 - 2TET C31 54 2.232 2.636 0.323 - 2TET O4 55 2.340 2.721 0.324 - 2TET C32 56 2.422 2.718 0.440 - 2TET C33 57 2.197 2.553 0.433 - 2TET C34 58 2.082 2.479 0.424 - 2TET C35 59 1.962 2.575 0.067 - 2TET C36 60 2.023 2.575 -0.061 - 2TET C37 61 1.956 2.585 -0.178 - 2TET C38 62 1.817 2.597 -0.167 - 2TET C39 63 1.747 2.595 -0.046 - 2TET C40 64 1.824 2.584 0.068 - 2TET C41 65 1.596 2.604 -0.043 - 2TET N2 66 1.559 2.737 0.014 - 2TET C42 67 1.533 2.491 0.047 - 2TET C43 68 1.796 2.377 0.418 - 2TET C44 69 1.677 2.305 0.411 - 2TET H20 70 1.725 2.166 0.105 - 2TET H21 71 1.911 2.296 0.112 - 2TET H22 72 2.184 2.714 0.130 - 2TET H23 73 2.365 2.754 0.527 - 2TET H24 74 2.501 2.792 0.421 - 2TET H25 75 2.479 2.626 0.457 - 2TET H26 76 2.253 2.553 0.526 - 2TET H27 77 2.052 2.422 0.511 - 2TET H28 78 2.130 2.565 -0.068 - 2TET H29 79 1.998 2.587 -0.279 - 2TET H30 80 1.759 2.614 -0.256 - 2TET H31 81 1.777 2.588 0.167 - 2TET H32 82 1.553 2.595 -0.143 - 2TET H33 83 1.566 2.754 0.114 - 2TET H34 84 1.579 2.472 0.144 - 2TET H35 85 1.533 2.397 -0.010 - 2TET H36 86 1.428 2.515 0.067 - 2TET H37 87 1.818 2.434 0.507 - 2TET H38 88 1.615 2.293 0.499 - 3TET C45 89 1.490 2.842 -0.051 - 3TET O5 90 1.459 2.819 -0.169 - 3TET C46 91 1.481 2.979 0.003 - 3TET C47 92 1.380 3.067 -0.033 - 3TET C48 93 1.364 3.191 0.033 - 3TET C49 94 1.458 3.235 0.128 - 3TET C50 95 1.440 3.370 0.195 - 3TET C51 96 1.397 3.491 0.128 - 3TET C52 97 1.399 3.609 0.203 - 3TET C53 98 1.432 3.612 0.340 - 3TET O6 99 1.440 3.722 0.421 - 3TET C54 100 1.380 3.841 0.368 - 3TET C55 101 1.458 3.494 0.406 - 3TET C56 102 1.469 3.372 0.337 - 3TET C57 103 1.353 3.488 -0.016 - 3TET C58 104 1.222 3.522 -0.052 - 3TET C59 105 1.179 3.526 -0.186 - 3TET C60 106 1.270 3.498 -0.286 - 3TET C61 107 1.406 3.464 -0.254 - 3TET C62 108 1.445 3.462 -0.119 - 3TET C63 109 1.507 3.426 -0.358 - 3TET N3 110 1.492 3.505 -0.480 - 3TET C64 111 1.493 3.280 -0.404 - 3TET C65 112 1.570 3.156 0.148 - 3TET C66 113 1.576 3.024 0.092 - 3TET H39 114 1.294 3.030 -0.087 - 3TET H40 115 1.269 3.240 0.018 - 3TET H41 116 1.372 3.702 0.154 - 3TET H42 117 1.430 3.882 0.280 - 3TET H43 118 1.374 3.924 0.440 - 3TET H44 119 1.278 3.815 0.338 - 3TET H45 120 1.489 3.498 0.510 - 3TET H46 121 1.506 3.283 0.388 - 3TET H47 122 1.149 3.550 0.023 - 3TET H48 123 1.077 3.554 -0.212 - 3TET H49 124 1.235 3.488 -0.388 - 3TET H50 125 1.546 3.434 -0.089 - 3TET H51 126 1.606 3.447 -0.317 - 3TET H52 127 1.483 3.455 -0.568 - 3TET H53 128 1.582 3.260 -0.464 - 3TET H54 129 1.405 3.272 -0.469 - 3TET H55 130 1.481 3.216 -0.317 - 3TET H56 131 1.648 3.184 0.219 - 3TET H57 132 1.646 2.948 0.126 - 4TET C67 133 1.551 3.633 -0.493 - 4TET O7 134 1.617 3.680 -0.399 - 4TET C68 135 1.516 3.711 -0.619 - 4TET C69 136 1.595 3.820 -0.649 - 4TET C70 137 1.554 3.904 -0.755 - 4TET C71 138 1.439 3.880 -0.829 - 4TET C72 139 1.397 3.971 -0.941 - 4TET C73 140 1.383 3.925 -1.078 - 4TET C74 141 1.353 4.025 -1.177 - 4TET C75 142 1.339 4.162 -1.147 - 4TET O8 143 1.305 4.242 -1.252 - 4TET C76 144 1.243 4.367 -1.218 - 4TET C77 145 1.353 4.201 -1.012 - 4TET C78 146 1.387 4.107 -0.915 - 4TET C79 147 1.403 3.787 -1.128 - 4TET C80 148 1.319 3.727 -1.220 - 4TET C81 149 1.329 3.590 -1.249 - 4TET C82 150 1.435 3.512 -1.200 - 4TET C83 151 1.533 3.575 -1.117 - 4TET C84 152 1.508 3.708 -1.075 - 4TET C85 153 1.643 3.494 -1.057 - 4TET N4 154 1.609 3.482 -0.921 - 4TET C86 155 1.778 3.558 -1.076 - 4TET C87 156 1.365 3.766 -0.803 - 4TET C88 157 1.400 3.685 -0.694 - 4TET H58 158 1.689 3.843 -0.599 - 4TET H59 159 1.622 3.985 -0.779 - 4TET H60 160 1.350 3.985 -1.278 - 4TET H61 161 1.309 4.441 -1.171 - 4TET H62 162 1.154 4.351 -1.158 - 4TET H63 163 1.212 4.423 -1.306 - 4TET H64 164 1.331 4.303 -0.981 - 4TET H65 165 1.400 4.145 -0.814 - 4TET H66 166 1.234 3.789 -1.248 - 4TET H67 167 1.245 3.544 -1.300 - 4TET H68 168 1.434 3.404 -1.215 - 4TET H69 169 1.576 3.753 -1.004 - 4TET H70 170 1.643 3.394 -1.102 - 4TET H71 171 1.617 3.566 -0.865 - 4TET H72 172 1.850 3.509 -1.011 - 4TET H73 173 1.779 3.664 -1.053 - 4TET H74 174 1.816 3.547 -1.179 - 4TET H75 175 1.269 3.746 -0.849 - 4TET H76 176 1.342 3.595 -0.677 - 5CAP C89 177 1.752 2.731 0.504 - 5CAP O9 178 1.633 2.653 0.516 - 5CAP H77 179 1.722 2.834 0.486 - 5CAP H78 180 1.809 2.701 0.414 - 5CAP H79 181 1.828 2.720 0.582 - 6CAP C90 182 1.591 3.086 -0.773 - 6CAP C91 183 1.483 3.143 -0.869 - 6CAP C92 184 1.349 3.155 -0.790 - 6CAP C93 185 1.468 3.047 -0.988 - 6CAP O10 186 1.515 3.267 -0.932 - 6CAP C94 187 1.542 3.377 -0.859 - 6CAP O11 188 1.519 3.389 -0.741 - 6CAP H80 189 1.593 3.136 -0.677 - 6CAP H81 190 1.682 3.108 -0.830 - 6CAP H82 191 1.589 2.981 -0.741 - 6CAP H83 192 1.274 3.188 -0.862 - 6CAP H84 193 1.351 3.222 -0.703 - 6CAP H85 194 1.324 3.051 -0.764 - 6CAP H86 195 1.457 2.944 -0.952 - 6CAP H87 196 1.381 3.077 -1.048 - 6CAP H88 197 1.558 3.045 -1.050 - 4.33624 4.33624 4.33624 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262400.0 - 197 - 1TET C1 1 1.408 2.725 0.336 - 1TET O1 2 1.406 2.721 0.215 - 1TET C2 3 1.323 2.628 0.412 - 1TET C3 4 1.321 2.629 0.550 - 1TET C4 5 1.229 2.554 0.617 - 1TET C5 6 1.129 2.474 0.558 - 1TET C6 7 1.019 2.404 0.642 - 1TET C7 8 1.040 2.338 0.764 - 1TET C8 9 0.932 2.299 0.841 - 1TET C9 10 0.799 2.310 0.785 - 1TET O2 11 0.702 2.262 0.863 - 1TET C10 12 0.566 2.254 0.813 - 1TET C11 13 0.778 2.365 0.664 - 1TET C12 14 0.884 2.415 0.591 - 1TET C13 15 1.180 2.315 0.813 - 1TET C14 16 1.207 2.335 0.951 - 1TET C15 17 1.327 2.296 1.002 - 1TET C16 18 1.423 2.233 0.921 - 1TET C17 19 1.394 2.208 0.786 - 1TET C18 20 1.271 2.253 0.736 - 1TET C19 21 1.497 2.141 0.692 - 1TET N1 22 1.536 2.247 0.591 - 1TET C20 23 1.438 2.023 0.632 - 1TET C21 24 1.143 2.469 0.420 - 1TET C22 25 1.236 2.539 0.343 - 1TET H1 26 1.381 2.698 0.609 - 1TET H2 27 1.222 2.563 0.725 - 1TET H3 28 0.957 2.253 0.936 - 1TET H4 29 0.535 2.350 0.773 - 1TET H5 30 0.496 2.218 0.889 - 1TET H6 31 0.556 2.185 0.729 - 1TET H7 32 0.680 2.382 0.621 - 1TET H8 33 0.873 2.463 0.495 - 1TET H9 34 1.134 2.392 1.008 - 1TET H10 35 1.352 2.313 1.107 - 1TET H11 36 1.510 2.183 0.963 - 1TET H12 37 1.237 2.233 0.635 - 1TET H13 38 1.590 2.123 0.745 - 1TET H14 39 1.485 2.335 0.597 - 1TET H15 40 1.516 1.964 0.582 - 1TET H16 41 1.367 2.047 0.553 - 1TET H17 42 1.391 1.960 0.708 - 1TET H18 43 1.076 2.408 0.360 - 1TET H19 44 1.244 2.533 0.235 - 2TET C23 45 1.644 2.242 0.509 - 2TET O3 46 1.702 2.133 0.492 - 2TET C24 47 1.709 2.362 0.459 - 2TET C25 48 1.813 2.353 0.362 - 2TET C26 49 1.862 2.472 0.309 - 2TET C27 50 1.820 2.598 0.352 - 2TET C28 51 1.888 2.718 0.305 - 2TET C29 52 1.930 2.737 0.175 - 2TET C30 53 2.012 2.843 0.135 - 2TET C31 54 2.053 2.941 0.230 - 2TET O4 55 2.129 3.053 0.200 - 2TET C32 56 2.144 3.162 0.291 - 2TET C33 57 2.009 2.920 0.365 - 2TET C34 58 1.932 2.807 0.402 - 2TET C35 59 1.879 2.651 0.069 - 2TET C36 60 1.963 2.594 -0.025 - 2TET C37 61 1.902 2.515 -0.130 - 2TET C38 62 1.767 2.489 -0.132 - 2TET C39 63 1.683 2.537 -0.034 - 2TET C40 64 1.746 2.619 0.063 - 2TET C41 65 1.538 2.498 -0.031 - 2TET N2 66 1.446 2.611 -0.049 - 2TET C42 67 1.509 2.418 0.097 - 2TET C43 68 1.725 2.603 0.455 - 2TET C44 69 1.664 2.487 0.499 - 2TET H20 70 1.855 2.256 0.336 - 2TET H21 71 1.942 2.467 0.235 - 2TET H22 72 2.033 2.862 0.030 - 2TET H23 73 2.044 3.196 0.319 - 2TET H24 74 2.203 3.240 0.242 - 2TET H25 75 2.191 3.128 0.384 - 2TET H26 76 2.045 2.989 0.441 - 2TET H27 77 1.900 2.794 0.504 - 2TET H28 78 2.071 2.606 -0.023 - 2TET H29 79 1.962 2.465 -0.205 - 2TET H30 80 1.728 2.427 -0.212 - 2TET H31 81 1.680 2.652 0.143 - 2TET H32 82 1.527 2.427 -0.114 - 2TET H33 83 1.432 2.679 0.026 - 2TET H34 84 1.403 2.393 0.101 - 2TET H35 85 1.542 2.481 0.182 - 2TET H36 86 1.568 2.327 0.108 - 2TET H37 87 1.704 2.699 0.499 - 2TET H38 88 1.581 2.500 0.569 - 3TET C45 89 1.399 2.652 -0.170 - 3TET O5 90 1.416 2.576 -0.266 - 3TET C46 91 1.314 2.766 -0.192 - 3TET C47 92 1.234 2.798 -0.311 - 3TET C48 93 1.147 2.910 -0.310 - 3TET C49 94 1.135 2.992 -0.196 - 3TET C50 95 1.039 3.106 -0.186 - 3TET C51 96 1.009 3.196 -0.288 - 3TET C52 97 0.919 3.296 -0.269 - 3TET C53 98 0.844 3.306 -0.152 - 3TET O6 99 0.741 3.398 -0.157 - 3TET C54 100 0.637 3.372 -0.071 - 3TET C55 101 0.873 3.217 -0.044 - 3TET C56 102 0.968 3.117 -0.065 - 3TET C57 103 1.093 3.208 -0.411 - 3TET C58 104 1.033 3.213 -0.543 - 3TET C59 105 1.118 3.250 -0.649 - 3TET C60 106 1.256 3.283 -0.636 - 3TET C61 107 1.313 3.260 -0.509 - 3TET C62 108 1.233 3.235 -0.398 - 3TET C63 109 1.464 3.264 -0.497 - 3TET N3 110 1.521 3.388 -0.549 - 3TET C64 111 1.523 3.144 -0.580 - 3TET C65 112 1.223 2.965 -0.089 - 3TET C66 113 1.306 2.856 -0.079 - 3TET H39 114 1.231 2.729 -0.395 - 3TET H40 115 1.076 2.931 -0.389 - 3TET H41 116 0.894 3.369 -0.346 - 3TET H42 117 0.675 3.388 0.030 - 3TET H43 118 0.599 3.270 -0.074 - 3TET H44 119 0.551 3.437 -0.088 - 3TET H45 120 0.829 3.230 0.055 - 3TET H46 121 0.996 3.049 0.015 - 3TET H47 122 0.928 3.197 -0.561 - 3TET H48 123 1.067 3.258 -0.744 - 3TET H49 124 1.320 3.303 -0.721 - 3TET H50 125 1.286 3.221 -0.304 - 3TET H51 126 1.499 3.252 -0.393 - 3TET H52 127 1.570 3.384 -0.639 - 3TET H53 128 1.469 3.052 -0.554 - 3TET H54 129 1.626 3.120 -0.551 - 3TET H55 130 1.521 3.155 -0.689 - 3TET H56 131 1.220 3.029 -0.001 - 3TET H57 132 1.349 2.855 0.020 - 4TET C67 133 1.541 3.496 -0.468 - 4TET O7 134 1.518 3.497 -0.344 - 4TET C68 135 1.560 3.625 -0.535 - 4TET C69 136 1.636 3.724 -0.475 - 4TET C70 137 1.638 3.854 -0.524 - 4TET C71 138 1.565 3.886 -0.641 - 4TET C72 139 1.556 4.024 -0.689 - 4TET C73 140 1.573 4.069 -0.820 - 4TET C74 141 1.575 4.204 -0.855 - 4TET C75 142 1.563 4.302 -0.753 - 4TET O8 143 1.578 4.430 -0.794 - 4TET C76 144 1.609 4.530 -0.696 - 4TET C77 145 1.543 4.264 -0.617 - 4TET C78 146 1.544 4.124 -0.592 - 4TET C79 147 1.598 3.973 -0.931 - 4TET C80 148 1.525 3.984 -1.054 - 4TET C81 149 1.555 3.887 -1.156 - 4TET C82 150 1.639 3.780 -1.132 - 4TET C83 151 1.707 3.766 -1.009 - 4TET C84 152 1.690 3.867 -0.910 - 4TET C85 153 1.805 3.651 -0.995 - 4TET N4 154 1.764 3.571 -0.878 - 4TET C86 155 1.958 3.691 -1.003 - 4TET C87 156 1.487 3.783 -0.706 - 4TET C88 157 1.490 3.656 -0.650 - 4TET H58 158 1.695 3.703 -0.387 - 4TET H59 159 1.690 3.930 -0.466 - 4TET H60 160 1.596 4.234 -0.957 - 4TET H61 161 1.680 4.488 -0.623 - 4TET H62 162 1.516 4.558 -0.647 - 4TET H63 163 1.664 4.617 -0.734 - 4TET H64 164 1.530 4.329 -0.531 - 4TET H65 165 1.541 4.098 -0.487 - 4TET H66 166 1.448 4.061 -1.053 - 4TET H67 167 1.496 3.890 -1.247 - 4TET H68 168 1.655 3.707 -1.210 - 4TET H69 169 1.753 3.859 -0.821 - 4TET H70 170 1.794 3.594 -1.088 - 4TET H71 171 1.678 3.613 -0.842 - 4TET H72 172 1.964 3.767 -1.082 - 4TET H73 173 2.020 3.604 -1.029 - 4TET H74 174 1.997 3.731 -0.909 - 4TET H75 175 1.428 3.807 -0.794 - 4TET H76 176 1.442 3.569 -0.695 - 5CAP C89 177 1.579 2.884 0.335 - 5CAP O9 178 1.489 2.800 0.408 - 5CAP H77 179 1.529 2.954 0.267 - 5CAP H78 180 1.653 2.831 0.273 - 5CAP H79 181 1.639 2.941 0.406 - 6CAP C90 182 1.892 3.156 -0.850 - 6CAP C91 183 1.835 3.232 -0.974 - 6CAP C92 184 1.696 3.194 -1.012 - 6CAP C93 185 1.930 3.200 -1.098 - 6CAP O10 186 1.845 3.373 -0.964 - 6CAP C94 187 1.771 3.435 -0.872 - 6CAP O11 188 1.710 3.380 -0.780 - 6CAP H80 189 1.855 3.179 -0.750 - 6CAP H81 190 1.999 3.179 -0.840 - 6CAP H82 191 1.874 3.051 -0.871 - 6CAP H83 192 1.691 3.103 -1.073 - 6CAP H84 193 1.651 3.271 -1.077 - 6CAP H85 194 1.639 3.175 -0.921 - 6CAP H86 195 1.889 3.255 -1.185 - 6CAP H87 196 2.030 3.239 -1.077 - 6CAP H88 197 1.943 3.092 -1.104 - 4.31804 4.31804 4.31804 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 267000.0 - 197 - 1TET C1 1 1.154 3.774 0.502 - 1TET O1 2 1.068 3.856 0.467 - 1TET C2 3 1.112 3.637 0.468 - 1TET C3 4 0.981 3.609 0.432 - 1TET C4 5 0.939 3.476 0.401 - 1TET C5 6 1.034 3.374 0.397 - 1TET C6 7 1.000 3.236 0.360 - 1TET C7 8 0.943 3.196 0.234 - 1TET C8 9 0.908 3.062 0.219 - 1TET C9 10 0.915 2.973 0.322 - 1TET O2 11 0.871 2.837 0.319 - 1TET C10 12 0.783 2.791 0.208 - 1TET C11 13 0.973 3.008 0.444 - 1TET C12 14 1.014 3.141 0.466 - 1TET C13 15 0.926 3.281 0.114 - 1TET C14 16 0.815 3.263 0.021 - 1TET C15 17 0.812 3.335 -0.100 - 1TET C16 18 0.909 3.436 -0.123 - 1TET C17 19 1.012 3.457 -0.037 - 1TET C18 20 1.019 3.382 0.078 - 1TET C19 21 1.122 3.558 -0.074 - 1TET N1 22 1.240 3.486 -0.106 - 1TET C20 23 1.154 3.656 0.038 - 1TET C21 24 1.163 3.406 0.436 - 1TET C22 25 1.204 3.527 0.480 - 1TET H1 26 0.902 3.683 0.416 - 1TET H2 27 0.837 3.445 0.411 - 1TET H3 28 0.867 3.029 0.124 - 1TET H4 29 0.755 2.689 0.237 - 1TET H5 30 0.827 2.807 0.110 - 1TET H6 31 0.688 2.846 0.209 - 1TET H7 32 0.978 2.930 0.520 - 1TET H8 33 1.042 3.168 0.567 - 1TET H9 34 0.730 3.203 0.052 - 1TET H10 35 0.734 3.314 -0.174 - 1TET H11 36 0.901 3.486 -0.217 - 1TET H12 37 1.100 3.398 0.148 - 1TET H13 38 1.095 3.617 -0.161 - 1TET H14 39 1.312 3.472 -0.037 - 1TET H15 40 1.184 3.608 0.132 - 1TET H16 41 1.061 3.713 0.045 - 1TET H17 42 1.232 3.726 0.007 - 1TET H18 43 1.233 3.323 0.441 - 1TET H19 44 1.309 3.540 0.499 - 2TET C23 45 1.269 3.447 -0.235 - 2TET O3 46 1.177 3.434 -0.313 - 2TET C24 47 1.401 3.401 -0.270 - 2TET C25 48 1.509 3.441 -0.197 - 2TET C26 49 1.642 3.415 -0.229 - 2TET C27 50 1.665 3.324 -0.339 - 2TET C28 51 1.810 3.282 -0.370 - 2TET C29 52 1.854 3.237 -0.494 - 2TET C30 53 1.987 3.178 -0.501 - 2TET C31 54 2.071 3.177 -0.388 - 2TET O4 55 2.200 3.135 -0.411 - 2TET C32 56 2.263 3.050 -0.311 - 2TET C33 57 2.025 3.220 -0.264 - 2TET C34 58 1.893 3.270 -0.255 - 2TET C35 59 1.774 3.236 -0.618 - 2TET C36 60 1.698 3.343 -0.670 - 2TET C37 61 1.630 3.339 -0.796 - 2TET C38 62 1.650 3.232 -0.875 - 2TET C39 63 1.726 3.118 -0.840 - 2TET C40 64 1.780 3.125 -0.706 - 2TET C41 65 1.744 3.001 -0.940 - 2TET N2 66 1.649 2.898 -0.890 - 2TET C42 67 1.885 2.945 -0.945 - 2TET C43 68 1.556 3.279 -0.412 - 2TET C44 69 1.423 3.305 -0.374 - 2TET H20 70 1.496 3.501 -0.107 - 2TET H21 71 1.723 3.456 -0.169 - 2TET H22 72 2.027 3.143 -0.596 - 2TET H23 73 2.331 2.980 -0.359 - 2TET H24 74 2.189 2.988 -0.259 - 2TET H25 75 2.317 3.112 -0.239 - 2TET H26 76 2.086 3.206 -0.176 - 2TET H27 77 1.861 3.302 -0.157 - 2TET H28 78 1.695 3.437 -0.615 - 2TET H29 79 1.572 3.426 -0.827 - 2TET H30 80 1.618 3.234 -0.980 - 2TET H31 81 1.841 3.039 -0.680 - 2TET H32 82 1.725 3.036 -1.042 - 2TET H33 83 1.600 2.927 -0.806 - 2TET H34 84 1.962 3.021 -0.959 - 2TET H35 85 1.888 2.889 -1.038 - 2TET H36 86 1.909 2.890 -0.854 - 2TET H37 87 1.563 3.214 -0.498 - 2TET H38 88 1.346 3.261 -0.438 - 3TET C45 89 1.614 2.782 -0.954 - 3TET O5 90 1.657 2.751 -1.063 - 3TET C46 91 1.510 2.705 -0.890 - 3TET C47 92 1.505 2.565 -0.910 - 3TET C48 93 1.407 2.483 -0.851 - 3TET C49 94 1.307 2.544 -0.774 - 3TET C50 95 1.209 2.457 -0.699 - 3TET C51 96 1.244 2.349 -0.613 - 3TET C52 97 1.141 2.277 -0.551 - 3TET C53 98 1.006 2.312 -0.566 - 3TET O6 99 0.897 2.247 -0.507 - 3TET C54 100 0.925 2.184 -0.384 - 3TET C55 101 0.977 2.424 -0.644 - 3TET C56 102 1.079 2.497 -0.707 - 3TET C57 103 1.387 2.308 -0.589 - 3TET C58 104 1.419 2.174 -0.609 - 3TET C59 105 1.555 2.133 -0.597 - 3TET C60 106 1.652 2.226 -0.568 - 3TET C61 107 1.619 2.357 -0.546 - 3TET C62 108 1.485 2.397 -0.551 - 3TET C63 109 1.724 2.460 -0.500 - 3TET N3 110 1.714 2.479 -0.357 - 3TET C64 111 1.714 2.593 -0.575 - 3TET C65 112 1.307 2.686 -0.760 - 3TET C66 113 1.410 2.762 -0.809 - 3TET H39 114 1.581 2.516 -0.971 - 3TET H40 115 1.398 2.375 -0.864 - 3TET H41 116 1.167 2.190 -0.490 - 3TET H42 117 0.921 2.076 -0.401 - 3TET H43 118 0.845 2.219 -0.318 - 3TET H44 119 1.022 2.203 -0.334 - 3TET H45 120 0.873 2.455 -0.650 - 3TET H46 121 1.051 2.588 -0.762 - 3TET H47 122 1.353 2.094 -0.641 - 3TET H48 123 1.596 2.033 -0.597 - 3TET H49 124 1.758 2.203 -0.558 - 3TET H50 125 1.456 2.496 -0.518 - 3TET H51 126 1.824 2.428 -0.528 - 3TET H52 127 1.625 2.506 -0.315 - 3TET H53 128 1.779 2.674 -0.540 - 3TET H54 129 1.613 2.634 -0.563 - 3TET H55 130 1.735 2.578 -0.682 - 3TET H56 131 1.225 2.730 -0.703 - 3TET H57 132 1.415 2.870 -0.798 - 4TET C67 133 1.824 2.482 -0.270 - 4TET O7 134 1.926 2.437 -0.315 - 4TET C68 135 1.815 2.539 -0.133 - 4TET C69 136 1.695 2.580 -0.070 - 4TET C70 137 1.696 2.633 0.057 - 4TET C71 138 1.816 2.644 0.135 - 4TET C72 139 1.816 2.694 0.274 - 4TET C73 140 1.756 2.811 0.318 - 4TET C74 141 1.753 2.849 0.453 - 4TET C75 142 1.810 2.762 0.548 - 4TET O8 143 1.794 2.796 0.678 - 4TET C76 144 1.804 2.701 0.785 - 4TET C77 145 1.874 2.644 0.506 - 4TET C78 146 1.875 2.607 0.372 - 4TET C79 147 1.712 2.915 0.220 - 4TET C80 148 1.788 2.949 0.107 - 4TET C81 149 1.750 3.043 0.013 - 4TET C82 150 1.634 3.112 0.035 - 4TET C83 151 1.549 3.081 0.147 - 4TET C84 152 1.590 2.985 0.230 - 4TET C85 153 1.424 3.161 0.163 - 4TET N4 154 1.450 3.261 0.264 - 4TET C86 155 1.305 3.073 0.209 - 4TET C87 156 1.931 2.593 0.073 - 4TET C88 157 1.936 2.545 -0.058 - 4TET H58 158 1.608 2.571 -0.136 - 4TET H59 159 1.604 2.665 0.108 - 4TET H60 160 1.717 2.940 0.500 - 4TET H61 161 1.905 2.663 0.795 - 4TET H62 162 1.735 2.617 0.765 - 4TET H63 163 1.778 2.747 0.880 - 4TET H64 164 1.933 2.582 0.573 - 4TET H65 165 1.917 2.509 0.353 - 4TET H66 166 1.889 2.911 0.097 - 4TET H67 167 1.817 3.070 -0.069 - 4TET H68 168 1.591 3.194 -0.022 - 4TET H69 169 1.534 2.964 0.320 - 4TET H70 170 1.399 3.218 0.073 - 4TET H71 171 1.468 3.237 0.362 - 4TET H72 172 1.323 3.018 0.302 - 4TET H73 173 1.285 2.993 0.137 - 4TET H74 174 1.218 3.139 0.207 - 4TET H75 175 2.020 2.594 0.134 - 4TET H76 176 2.028 2.509 -0.102 - 5CAP C89 177 1.292 3.939 0.586 - 5CAP O9 178 1.271 3.801 0.578 - 5CAP H77 179 1.200 3.982 0.627 - 5CAP H78 180 1.309 3.992 0.491 - 5CAP H79 181 1.375 3.964 0.653 - 6CAP C90 182 1.730 3.563 0.241 - 6CAP C91 183 1.617 3.571 0.340 - 6CAP C92 184 1.525 3.691 0.311 - 6CAP C93 185 1.680 3.587 0.480 - 6CAP O10 186 1.531 3.454 0.350 - 6CAP C94 187 1.492 3.392 0.241 - 6CAP O11 188 1.463 3.441 0.133 - 6CAP H80 189 1.806 3.640 0.258 - 6CAP H81 190 1.688 3.571 0.140 - 6CAP H82 191 1.787 3.470 0.252 - 6CAP H83 192 1.461 3.714 0.397 - 6CAP H84 193 1.472 3.679 0.216 - 6CAP H85 194 1.581 3.784 0.304 - 6CAP H86 195 1.715 3.490 0.518 - 6CAP H87 196 1.770 3.650 0.472 - 6CAP H88 197 1.618 3.626 0.561 - 4.33367 4.33367 4.33367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268000.0 - 197 - 1TET C1 1 1.552 3.116 0.880 - 1TET O1 2 1.556 3.223 0.940 - 1TET C2 3 1.527 3.114 0.731 - 1TET C3 4 1.534 2.996 0.654 - 1TET C4 5 1.510 3.000 0.514 - 1TET C5 6 1.462 3.120 0.452 - 1TET C6 7 1.430 3.122 0.312 - 1TET C7 8 1.347 3.023 0.241 - 1TET C8 9 1.336 3.031 0.103 - 1TET C9 10 1.389 3.133 0.028 - 1TET O2 11 1.357 3.163 -0.102 - 1TET C10 12 1.228 3.126 -0.156 - 1TET C11 13 1.469 3.229 0.089 - 1TET C12 14 1.484 3.224 0.229 - 1TET C13 15 1.280 2.905 0.313 - 1TET C14 16 1.218 2.922 0.442 - 1TET C15 17 1.173 2.816 0.511 - 1TET C16 18 1.177 2.686 0.452 - 1TET C17 19 1.224 2.675 0.322 - 1TET C18 20 1.276 2.784 0.250 - 1TET C19 21 1.236 2.543 0.258 - 1TET N1 22 1.375 2.509 0.238 - 1TET C20 23 1.155 2.537 0.123 - 1TET C21 24 1.464 3.233 0.529 - 1TET C22 25 1.488 3.233 0.667 - 1TET H1 26 1.568 2.903 0.701 - 1TET H2 27 1.524 2.912 0.452 - 1TET H3 28 1.272 2.959 0.053 - 1TET H4 29 1.203 3.020 -0.140 - 1TET H5 30 1.220 3.147 -0.263 - 1TET H6 31 1.146 3.180 -0.108 - 1TET H7 32 1.511 3.308 0.028 - 1TET H8 33 1.545 3.304 0.273 - 1TET H9 34 1.207 3.023 0.479 - 1TET H10 35 1.132 2.830 0.611 - 1TET H11 36 1.145 2.599 0.506 - 1TET H12 37 1.315 2.775 0.149 - 1TET H13 38 1.190 2.466 0.321 - 1TET H14 39 1.427 2.563 0.169 - 1TET H15 40 1.179 2.623 0.061 - 1TET H16 41 1.050 2.532 0.152 - 1TET H17 42 1.181 2.445 0.070 - 1TET H18 43 1.439 3.328 0.482 - 1TET H19 44 1.488 3.324 0.726 - 2TET C23 45 1.450 2.456 0.340 - 2TET O3 46 1.407 2.462 0.453 - 2TET C24 47 1.592 2.439 0.314 - 2TET C25 48 1.634 2.406 0.181 - 2TET C26 49 1.768 2.394 0.149 - 2TET C27 50 1.865 2.411 0.250 - 2TET C28 51 2.007 2.419 0.222 - 2TET C29 52 2.068 2.488 0.120 - 2TET C30 53 2.211 2.486 0.114 - 2TET C31 54 2.299 2.422 0.198 - 2TET O4 55 2.434 2.430 0.200 - 2TET C32 56 2.494 2.524 0.114 - 2TET C33 57 2.233 2.340 0.292 - 2TET C34 58 2.091 2.336 0.303 - 2TET C35 59 1.998 2.580 0.029 - 2TET C36 60 2.031 2.582 -0.108 - 2TET C37 61 1.965 2.677 -0.190 - 2TET C38 62 1.873 2.771 -0.146 - 2TET C39 63 1.830 2.752 -0.015 - 2TET C40 64 1.888 2.660 0.068 - 2TET C41 65 1.715 2.839 0.040 - 2TET N2 66 1.611 2.852 -0.058 - 2TET C42 67 1.761 2.968 0.086 - 2TET C43 68 1.824 2.437 0.383 - 2TET C44 69 1.692 2.454 0.414 - 2TET H20 70 1.560 2.391 0.103 - 2TET H21 71 1.805 2.386 0.048 - 2TET H22 72 2.248 2.554 0.038 - 2TET H23 73 2.604 2.523 0.119 - 2TET H24 74 2.462 2.628 0.128 - 2TET H25 75 2.465 2.491 0.014 - 2TET H26 76 2.300 2.283 0.355 - 2TET H27 77 2.044 2.271 0.376 - 2TET H28 78 2.103 2.514 -0.153 - 2TET H29 79 1.997 2.674 -0.295 - 2TET H30 80 1.818 2.839 -0.211 - 2TET H31 81 1.856 2.667 0.171 - 2TET H32 82 1.665 2.787 0.122 - 2TET H33 83 1.602 2.940 -0.107 - 2TET H34 84 1.683 3.044 0.098 - 2TET H35 85 1.838 3.011 0.020 - 2TET H36 86 1.807 2.949 0.183 - 2TET H37 87 1.888 2.448 0.471 - 2TET H38 88 1.672 2.477 0.518 - 3TET C45 89 1.512 2.756 -0.079 - 3TET O5 90 1.498 2.660 -0.001 - 3TET C46 91 1.429 2.767 -0.199 - 3TET C47 92 1.432 2.883 -0.282 - 3TET C48 93 1.346 2.899 -0.397 - 3TET C49 94 1.256 2.793 -0.427 - 3TET C50 95 1.160 2.805 -0.541 - 3TET C51 96 1.201 2.849 -0.672 - 3TET C52 97 1.094 2.868 -0.766 - 3TET C53 98 0.958 2.834 -0.744 - 3TET O6 99 0.878 2.860 -0.852 - 3TET C54 100 0.746 2.807 -0.851 - 3TET C55 101 0.926 2.780 -0.619 - 3TET C56 102 1.026 2.769 -0.518 - 3TET C57 103 1.337 2.876 -0.715 - 3TET C58 104 1.435 2.783 -0.691 - 3TET C59 105 1.565 2.811 -0.731 - 3TET C60 106 1.597 2.930 -0.795 - 3TET C61 107 1.497 3.032 -0.812 - 3TET C62 108 1.369 3.002 -0.773 - 3TET C63 109 1.550 3.174 -0.858 - 3TET N3 110 1.538 3.259 -0.744 - 3TET C64 111 1.486 3.226 -0.988 - 3TET C65 112 1.256 2.680 -0.347 - 3TET C66 113 1.345 2.663 -0.239 - 3TET H39 114 1.490 2.972 -0.263 - 3TET H40 115 1.347 2.991 -0.455 - 3TET H41 116 1.113 2.901 -0.867 - 3TET H42 117 0.677 2.874 -0.798 - 3TET H43 118 0.749 2.705 -0.810 - 3TET H44 119 0.702 2.801 -0.951 - 3TET H45 120 0.826 2.758 -0.583 - 3TET H46 121 0.990 2.749 -0.417 - 3TET H47 122 1.410 2.688 -0.644 - 3TET H48 123 1.648 2.742 -0.714 - 3TET H49 124 1.700 2.949 -0.825 - 3TET H50 125 1.293 3.075 -0.795 - 3TET H51 126 1.653 3.164 -0.892 - 3TET H52 127 1.451 3.250 -0.691 - 3TET H53 128 1.493 3.335 -0.993 - 3TET H54 129 1.379 3.203 -0.998 - 3TET H55 130 1.537 3.178 -1.073 - 3TET H56 131 1.180 2.604 -0.362 - 3TET H57 132 1.338 2.570 -0.184 - 4TET C67 133 1.616 3.360 -0.708 - 4TET O7 134 1.705 3.402 -0.778 - 4TET C68 135 1.612 3.417 -0.566 - 4TET C69 136 1.680 3.539 -0.538 - 4TET C70 137 1.678 3.584 -0.408 - 4TET C71 138 1.613 3.519 -0.300 - 4TET C72 139 1.624 3.576 -0.167 - 4TET C73 140 1.509 3.611 -0.094 - 4TET C74 141 1.524 3.681 0.025 - 4TET C75 142 1.651 3.718 0.073 - 4TET O8 143 1.650 3.800 0.188 - 4TET C76 144 1.774 3.827 0.257 - 4TET C77 145 1.762 3.680 0.005 - 4TET C78 146 1.758 3.607 -0.119 - 4TET C79 147 1.373 3.589 -0.141 - 4TET C80 148 1.285 3.518 -0.060 - 4TET C81 149 1.156 3.484 -0.114 - 4TET C82 150 1.119 3.519 -0.242 - 4TET C83 151 1.211 3.589 -0.326 - 4TET C84 152 1.333 3.625 -0.272 - 4TET C85 153 1.177 3.618 -0.470 - 4TET N4 154 1.255 3.526 -0.548 - 4TET C86 155 1.200 3.761 -0.506 - 4TET C87 156 1.547 3.398 -0.328 - 4TET C88 157 1.550 3.351 -0.459 - 4TET H58 158 1.727 3.599 -0.615 - 4TET H59 159 1.724 3.683 -0.395 - 4TET H60 160 1.434 3.699 0.084 - 4TET H61 161 1.839 3.888 0.191 - 4TET H62 162 1.811 3.727 0.283 - 4TET H63 163 1.755 3.883 0.348 - 4TET H64 164 1.861 3.711 0.035 - 4TET H65 165 1.849 3.575 -0.169 - 4TET H66 166 1.311 3.488 0.041 - 4TET H67 167 1.083 3.436 -0.048 - 4TET H68 168 1.027 3.482 -0.284 - 4TET H69 169 1.406 3.663 -0.344 - 4TET H70 170 1.069 3.604 -0.484 - 4TET H71 171 1.355 3.533 -0.538 - 4TET H72 172 1.307 3.784 -0.509 - 4TET H73 173 1.161 3.830 -0.429 - 4TET H74 174 1.150 3.787 -0.599 - 4TET H75 175 1.494 3.344 -0.251 - 4TET H76 176 1.510 3.255 -0.490 - 5CAP C89 177 1.631 2.995 1.078 - 5CAP O9 178 1.588 2.996 0.937 - 5CAP H77 179 1.553 2.969 1.150 - 5CAP H78 180 1.673 3.093 1.100 - 5CAP H79 181 1.714 2.928 1.099 - 6CAP C90 182 1.040 3.162 -0.514 - 6CAP C91 183 0.999 3.267 -0.615 - 6CAP C92 184 0.847 3.309 -0.596 - 6CAP C93 185 1.016 3.209 -0.758 - 6CAP O10 186 1.070 3.391 -0.595 - 6CAP C94 187 1.204 3.408 -0.593 - 6CAP O11 188 1.288 3.331 -0.640 - 6CAP H80 189 0.967 3.080 -0.510 - 6CAP H81 190 1.053 3.210 -0.416 - 6CAP H82 191 1.141 3.125 -0.534 - 6CAP H83 192 0.833 3.351 -0.496 - 6CAP H84 193 0.780 3.222 -0.607 - 6CAP H85 194 0.812 3.381 -0.669 - 6CAP H86 195 1.013 3.285 -0.838 - 6CAP H87 196 1.112 3.156 -0.762 - 6CAP H88 197 0.940 3.132 -0.774 - 4.32652 4.32652 4.32652 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 269000.0 - 197 - 1TET C1 1 1.719 3.126 0.574 - 1TET O1 2 1.726 3.220 0.654 - 1TET C2 3 1.610 3.124 0.474 - 1TET C3 4 1.589 3.017 0.389 - 1TET C4 5 1.484 3.021 0.298 - 1TET C5 6 1.392 3.119 0.287 - 1TET C6 7 1.281 3.110 0.198 - 1TET C7 8 1.199 2.994 0.183 - 1TET C8 9 1.089 2.999 0.097 - 1TET C9 10 1.055 3.114 0.028 - 1TET O2 11 0.943 3.105 -0.050 - 1TET C10 12 0.919 3.212 -0.148 - 1TET C11 13 1.136 3.226 0.044 - 1TET C12 14 1.242 3.224 0.129 - 1TET C13 15 1.223 2.870 0.257 - 1TET C14 16 1.229 2.874 0.400 - 1TET C15 17 1.266 2.757 0.463 - 1TET C16 18 1.277 2.635 0.389 - 1TET C17 19 1.260 2.627 0.252 - 1TET C18 20 1.231 2.751 0.190 - 1TET C19 21 1.291 2.490 0.176 - 1TET N1 22 1.424 2.489 0.121 - 1TET C20 23 1.199 2.468 0.055 - 1TET C21 24 1.418 3.235 0.368 - 1TET C22 25 1.523 3.235 0.464 - 1TET H1 26 1.650 2.927 0.396 - 1TET H2 27 1.481 2.930 0.239 - 1TET H3 28 1.026 2.912 0.083 - 1TET H4 29 1.012 3.230 -0.202 - 1TET H5 30 0.896 3.300 -0.087 - 1TET H6 31 0.839 3.185 -0.217 - 1TET H7 32 1.111 3.323 -0.000 - 1TET H8 33 1.296 3.317 0.149 - 1TET H9 34 1.199 2.964 0.452 - 1TET H10 35 1.278 2.758 0.570 - 1TET H11 36 1.311 2.547 0.441 - 1TET H12 37 1.222 2.765 0.083 - 1TET H13 38 1.284 2.409 0.248 - 1TET H14 39 1.460 2.576 0.081 - 1TET H15 40 1.203 2.365 0.017 - 1TET H16 41 1.230 2.541 -0.020 - 1TET H17 42 1.094 2.482 0.084 - 1TET H18 43 1.346 3.316 0.371 - 1TET H19 44 1.544 3.325 0.524 - 2TET C23 45 1.517 2.386 0.138 - 2TET O3 46 1.485 2.275 0.183 - 2TET C24 47 1.663 2.416 0.112 - 2TET C25 48 1.708 2.456 -0.020 - 2TET C26 49 1.842 2.484 -0.045 - 2TET C27 50 1.936 2.476 0.060 - 2TET C28 51 2.082 2.503 0.034 - 2TET C29 52 2.128 2.618 -0.034 - 2TET C30 53 2.266 2.640 -0.050 - 2TET C31 54 2.361 2.547 0.001 - 2TET O4 55 2.501 2.550 -0.013 - 2TET C32 56 2.570 2.676 -0.024 - 2TET C33 57 2.310 2.431 0.055 - 2TET C34 58 2.173 2.406 0.070 - 2TET C35 59 2.039 2.728 -0.084 - 2TET C36 60 2.052 2.780 -0.215 - 2TET C37 61 1.975 2.887 -0.257 - 2TET C38 62 1.882 2.944 -0.170 - 2TET C39 63 1.864 2.888 -0.046 - 2TET C40 64 1.945 2.786 -0.005 - 2TET C41 65 1.758 2.950 0.050 - 2TET N2 66 1.622 2.963 -0.013 - 2TET C42 67 1.804 3.086 0.101 - 2TET C43 68 1.888 2.431 0.188 - 2TET C44 69 1.755 2.405 0.212 - 2TET H20 70 1.633 2.464 -0.097 - 2TET H21 71 1.877 2.519 -0.141 - 2TET H22 72 2.302 2.731 -0.097 - 2TET H23 73 2.543 2.748 0.053 - 2TET H24 74 2.552 2.722 -0.122 - 2TET H25 75 2.678 2.666 -0.018 - 2TET H26 76 2.376 2.354 0.095 - 2TET H27 77 2.131 2.312 0.106 - 2TET H28 78 2.126 2.736 -0.281 - 2TET H29 79 1.980 2.918 -0.361 - 2TET H30 80 1.813 3.023 -0.203 - 2TET H31 81 1.928 2.743 0.093 - 2TET H32 82 1.744 2.883 0.135 - 2TET H33 83 1.601 3.047 -0.066 - 2TET H34 84 1.737 3.129 0.175 - 2TET H35 85 1.814 3.151 0.013 - 2TET H36 86 1.903 3.074 0.147 - 2TET H37 87 1.958 2.422 0.270 - 2TET H38 88 1.715 2.371 0.307 - 3TET C45 89 1.535 2.855 -0.025 - 3TET O5 90 1.559 2.756 0.046 - 3TET C46 91 1.416 2.857 -0.119 - 3TET C47 92 1.336 2.971 -0.138 - 3TET C48 93 1.231 2.971 -0.229 - 3TET C49 94 1.202 2.858 -0.299 - 3TET C50 95 1.090 2.858 -0.399 - 3TET C51 96 1.115 2.829 -0.535 - 3TET C52 97 1.002 2.824 -0.624 - 3TET C53 98 0.871 2.847 -0.575 - 3TET O6 99 0.764 2.827 -0.661 - 3TET C54 100 0.768 2.868 -0.797 - 3TET C55 101 0.851 2.872 -0.440 - 3TET C56 102 0.958 2.884 -0.350 - 3TET C57 103 1.246 2.813 -0.601 - 3TET C58 104 1.273 2.709 -0.685 - 3TET C59 105 1.393 2.691 -0.759 - 3TET C60 106 1.492 2.781 -0.730 - 3TET C61 107 1.480 2.886 -0.635 - 3TET C62 108 1.354 2.898 -0.570 - 3TET C63 109 1.587 2.996 -0.624 - 3TET N3 110 1.566 3.092 -0.515 - 3TET C64 111 1.592 3.075 -0.755 - 3TET C65 112 1.276 2.741 -0.279 - 3TET C66 113 1.375 2.738 -0.185 - 3TET H39 114 1.369 3.061 -0.087 - 3TET H40 115 1.171 3.060 -0.244 - 3TET H41 116 1.020 2.798 -0.728 - 3TET H42 117 0.671 2.864 -0.848 - 3TET H43 118 0.837 2.811 -0.859 - 3TET H44 119 0.794 2.975 -0.807 - 3TET H45 120 0.750 2.892 -0.408 - 3TET H46 121 0.938 2.908 -0.246 - 3TET H47 122 1.197 2.632 -0.703 - 3TET H48 123 1.400 2.608 -0.829 - 3TET H49 124 1.580 2.775 -0.793 - 3TET H50 125 1.332 2.984 -0.508 - 3TET H51 126 1.679 2.940 -0.604 - 3TET H52 127 1.477 3.141 -0.516 - 3TET H53 128 1.673 3.148 -0.744 - 3TET H54 129 1.499 3.124 -0.784 - 3TET H55 130 1.625 3.010 -0.837 - 3TET H56 131 1.253 2.657 -0.344 - 3TET H57 132 1.422 2.645 -0.156 - 4TET C67 133 1.668 3.135 -0.430 - 4TET O7 134 1.782 3.099 -0.445 - 4TET C68 135 1.643 3.226 -0.320 - 4TET C69 136 1.745 3.294 -0.250 - 4TET C70 137 1.714 3.369 -0.132 - 4TET C71 138 1.585 3.380 -0.083 - 4TET C72 139 1.553 3.466 0.032 - 4TET C73 140 1.441 3.550 0.046 - 4TET C74 141 1.425 3.639 0.155 - 4TET C75 142 1.512 3.634 0.262 - 4TET O8 143 1.509 3.729 0.357 - 4TET C76 144 1.476 3.677 0.491 - 4TET C77 145 1.614 3.542 0.255 - 4TET C78 146 1.646 3.460 0.145 - 4TET C79 147 1.337 3.571 -0.064 - 4TET C80 148 1.201 3.566 -0.033 - 4TET C81 149 1.103 3.576 -0.128 - 4TET C82 150 1.139 3.597 -0.265 - 4TET C83 151 1.276 3.609 -0.302 - 4TET C84 152 1.372 3.596 -0.201 - 4TET C85 153 1.313 3.623 -0.444 - 4TET N4 154 1.374 3.496 -0.484 - 4TET C86 155 1.401 3.740 -0.478 - 4TET C87 156 1.484 3.309 -0.144 - 4TET C88 157 1.513 3.237 -0.258 - 4TET H58 158 1.849 3.290 -0.283 - 4TET H59 159 1.790 3.427 -0.081 - 4TET H60 160 1.345 3.712 0.155 - 4TET H61 161 1.384 3.618 0.497 - 4TET H62 162 1.471 3.763 0.558 - 4TET H63 163 1.553 3.609 0.529 - 4TET H64 164 1.683 3.536 0.339 - 4TET H65 165 1.732 3.394 0.148 - 4TET H66 166 1.179 3.545 0.072 - 4TET H67 167 1.000 3.555 -0.105 - 4TET H68 168 1.061 3.611 -0.340 - 4TET H69 169 1.478 3.599 -0.222 - 4TET H70 170 1.222 3.633 -0.503 - 4TET H71 171 1.443 3.452 -0.422 - 4TET H72 172 1.436 3.733 -0.582 - 4TET H73 173 1.495 3.733 -0.423 - 4TET H74 174 1.346 3.834 -0.469 - 4TET H75 175 1.381 3.312 -0.110 - 4TET H76 176 1.431 3.178 -0.299 - 5CAP C89 177 1.907 3.019 0.656 - 5CAP O9 178 1.816 3.037 0.545 - 5CAP H77 179 1.859 2.977 0.745 - 5CAP H78 180 1.967 3.108 0.670 - 5CAP H79 181 1.978 2.944 0.619 - 6CAP C90 182 1.061 3.226 -0.498 - 6CAP C91 183 1.096 3.302 -0.630 - 6CAP C92 184 0.969 3.361 -0.694 - 6CAP C93 185 1.170 3.213 -0.727 - 6CAP O10 186 1.175 3.417 -0.587 - 6CAP C94 187 1.306 3.389 -0.544 - 6CAP O11 188 1.359 3.279 -0.519 - 6CAP H80 189 1.151 3.185 -0.451 - 6CAP H81 190 0.986 3.148 -0.511 - 6CAP H82 191 1.026 3.302 -0.429 - 6CAP H83 192 0.995 3.410 -0.788 - 6CAP H84 193 0.918 3.433 -0.631 - 6CAP H85 194 0.888 3.292 -0.714 - 6CAP H86 195 1.237 3.146 -0.673 - 6CAP H87 196 1.108 3.142 -0.783 - 6CAP H88 197 1.234 3.262 -0.801 - 4.32427 4.32427 4.32427 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270200.0 - 197 - 1TET C1 1 1.106 3.412 0.742 - 1TET O1 2 1.126 3.448 0.852 - 1TET C2 3 1.226 3.358 0.665 - 1TET C3 4 1.208 3.284 0.551 - 1TET C4 5 1.318 3.237 0.481 - 1TET C5 6 1.448 3.269 0.527 - 1TET C6 7 1.565 3.224 0.451 - 1TET C7 8 1.576 3.087 0.403 - 1TET C8 9 1.683 3.055 0.312 - 1TET C9 10 1.787 3.145 0.278 - 1TET O2 11 1.890 3.099 0.199 - 1TET C10 12 2.014 3.170 0.191 - 1TET C11 13 1.775 3.272 0.333 - 1TET C12 14 1.666 3.311 0.413 - 1TET C13 15 1.482 2.973 0.440 - 1TET C14 16 1.440 2.960 0.574 - 1TET C15 17 1.357 2.852 0.605 - 1TET C16 18 1.305 2.770 0.506 - 1TET C17 19 1.347 2.789 0.368 - 1TET C18 20 1.440 2.885 0.344 - 1TET C19 21 1.296 2.714 0.250 - 1TET N1 22 1.400 2.672 0.160 - 1TET C20 23 1.189 2.787 0.177 - 1TET C21 24 1.467 3.340 0.645 - 1TET C22 25 1.357 3.389 0.711 - 1TET H1 26 1.109 3.267 0.513 - 1TET H2 27 1.309 3.175 0.392 - 1TET H3 28 1.695 2.949 0.289 - 1TET H4 29 2.100 3.109 0.165 - 1TET H5 30 2.029 3.224 0.285 - 1TET H6 31 2.012 3.238 0.105 - 1TET H7 32 1.848 3.349 0.306 - 1TET H8 33 1.666 3.414 0.448 - 1TET H9 34 1.486 3.032 0.641 - 1TET H10 35 1.337 2.838 0.712 - 1TET H11 36 1.229 2.696 0.531 - 1TET H12 37 1.470 2.903 0.241 - 1TET H13 38 1.237 2.627 0.283 - 1TET H14 39 1.467 2.743 0.129 - 1TET H15 40 1.225 2.883 0.137 - 1TET H16 41 1.108 2.808 0.248 - 1TET H17 42 1.156 2.721 0.096 - 1TET H18 43 1.566 3.361 0.686 - 1TET H19 44 1.369 3.449 0.801 - 2TET C23 45 1.395 2.565 0.077 - 2TET O3 46 1.298 2.489 0.079 - 2TET C24 47 1.519 2.518 0.021 - 2TET C25 48 1.635 2.507 0.101 - 2TET C26 49 1.755 2.466 0.045 - 2TET C27 50 1.762 2.420 -0.089 - 2TET C28 51 1.880 2.363 -0.150 - 2TET C29 52 2.008 2.420 -0.150 - 2TET C30 53 2.117 2.350 -0.210 - 2TET C31 54 2.096 2.230 -0.282 - 2TET O4 55 2.196 2.165 -0.346 - 2TET C32 56 2.325 2.233 -0.359 - 2TET C33 57 1.971 2.177 -0.287 - 2TET C34 58 1.862 2.237 -0.219 - 2TET C35 59 2.037 2.550 -0.083 - 2TET C36 60 2.152 2.564 -0.004 - 2TET C37 61 2.175 2.685 0.058 - 2TET C38 62 2.087 2.790 0.042 - 2TET C39 63 1.977 2.777 -0.038 - 2TET C40 64 1.955 2.661 -0.106 - 2TET C41 65 1.877 2.893 -0.051 - 2TET N2 66 1.756 2.862 -0.128 - 2TET C42 67 1.942 3.013 -0.117 - 2TET C43 68 1.645 2.432 -0.166 - 2TET C44 69 1.530 2.477 -0.111 - 2TET H20 70 1.638 2.531 0.206 - 2TET H21 71 1.847 2.463 0.103 - 2TET H22 72 2.216 2.395 -0.201 - 2TET H23 73 2.388 2.172 -0.425 - 2TET H24 74 2.370 2.245 -0.261 - 2TET H25 75 2.305 2.330 -0.405 - 2TET H26 76 1.955 2.099 -0.361 - 2TET H27 77 1.765 2.186 -0.221 - 2TET H28 78 2.221 2.485 0.021 - 2TET H29 79 2.255 2.689 0.131 - 2TET H30 80 2.109 2.881 0.098 - 2TET H31 81 1.870 2.651 -0.173 - 2TET H32 82 1.845 2.920 0.049 - 2TET H33 83 1.763 2.875 -0.229 - 2TET H34 84 1.865 3.089 -0.129 - 2TET H35 85 1.972 2.995 -0.221 - 2TET H36 86 2.035 3.048 -0.073 - 2TET H37 87 1.652 2.394 -0.267 - 2TET H38 88 1.445 2.486 -0.179 - 3TET C45 89 1.634 2.825 -0.083 - 3TET O5 90 1.606 2.827 0.037 - 3TET C46 91 1.532 2.805 -0.188 - 3TET C47 92 1.574 2.753 -0.320 - 3TET C48 93 1.482 2.728 -0.424 - 3TET C49 94 1.348 2.756 -0.407 - 3TET C50 95 1.246 2.727 -0.513 - 3TET C51 96 1.265 2.758 -0.653 - 3TET C52 97 1.160 2.732 -0.742 - 3TET C53 98 1.047 2.651 -0.708 - 3TET O6 99 0.954 2.617 -0.806 - 3TET C54 100 0.855 2.517 -0.771 - 3TET C55 101 1.034 2.618 -0.573 - 3TET C56 102 1.129 2.658 -0.478 - 3TET C57 103 1.385 2.834 -0.703 - 3TET C58 104 1.450 2.776 -0.812 - 3TET C59 105 1.563 2.827 -0.869 - 3TET C60 106 1.628 2.931 -0.801 - 3TET C61 107 1.571 2.997 -0.690 - 3TET C62 108 1.450 2.940 -0.640 - 3TET C63 109 1.654 3.114 -0.626 - 3TET N3 110 1.586 3.165 -0.507 - 3TET C64 111 1.661 3.240 -0.713 - 3TET C65 112 1.300 2.812 -0.287 - 3TET C66 113 1.392 2.836 -0.175 - 3TET H39 114 1.680 2.737 -0.330 - 3TET H40 115 1.522 2.679 -0.512 - 3TET H41 116 1.167 2.753 -0.848 - 3TET H42 117 0.906 2.423 -0.748 - 3TET H43 118 0.788 2.503 -0.857 - 3TET H44 119 0.788 2.556 -0.695 - 3TET H45 120 0.949 2.566 -0.532 - 3TET H46 121 1.104 2.630 -0.377 - 3TET H47 122 1.401 2.699 -0.871 - 3TET H48 123 1.608 2.783 -0.958 - 3TET H49 124 1.718 2.979 -0.839 - 3TET H50 125 1.403 2.984 -0.552 - 3TET H51 126 1.758 3.083 -0.605 - 3TET H52 127 1.509 3.227 -0.531 - 3TET H53 128 1.562 3.277 -0.740 - 3TET H54 129 1.723 3.229 -0.803 - 3TET H55 130 1.715 3.312 -0.651 - 3TET H56 131 1.195 2.832 -0.264 - 3TET H57 132 1.357 2.868 -0.076 - 4TET C67 133 1.601 3.126 -0.375 - 4TET O7 134 1.693 3.047 -0.351 - 4TET C68 135 1.501 3.165 -0.274 - 4TET C69 136 1.533 3.174 -0.137 - 4TET C70 137 1.438 3.201 -0.038 - 4TET C71 138 1.300 3.214 -0.078 - 4TET C72 139 1.190 3.237 0.018 - 4TET C73 140 1.073 3.321 -0.006 - 4TET C74 141 0.975 3.328 0.098 - 4TET C75 142 0.987 3.258 0.216 - 4TET O8 143 0.899 3.257 0.314 - 4TET C76 144 0.859 3.383 0.358 - 4TET C77 145 1.094 3.170 0.231 - 4TET C78 146 1.202 3.162 0.139 - 4TET C79 147 1.064 3.420 -0.119 - 4TET C80 148 0.932 3.434 -0.179 - 4TET C81 149 0.915 3.526 -0.288 - 4TET C82 150 1.029 3.588 -0.339 - 4TET C83 151 1.153 3.581 -0.275 - 4TET C84 152 1.169 3.493 -0.169 - 4TET C85 153 1.267 3.660 -0.332 - 4TET N4 154 1.362 3.552 -0.382 - 4TET C86 155 1.343 3.739 -0.218 - 4TET C87 156 1.269 3.202 -0.211 - 4TET C88 157 1.368 3.177 -0.304 - 4TET H58 158 1.637 3.164 -0.107 - 4TET H59 159 1.459 3.213 0.068 - 4TET H60 160 0.886 3.391 0.090 - 4TET H61 161 0.936 3.460 0.362 - 4TET H62 162 0.811 3.381 0.457 - 4TET H63 163 0.784 3.424 0.289 - 4TET H64 164 1.105 3.105 0.318 - 4TET H65 165 1.284 3.098 0.171 - 4TET H66 166 0.842 3.386 -0.139 - 4TET H67 167 0.817 3.545 -0.330 - 4TET H68 168 1.021 3.657 -0.422 - 4TET H69 169 1.265 3.481 -0.119 - 4TET H70 170 1.234 3.732 -0.407 - 4TET H71 171 1.349 3.461 -0.337 - 4TET H72 172 1.420 3.805 -0.258 - 4TET H73 173 1.390 3.674 -0.143 - 4TET H74 174 1.272 3.795 -0.156 - 4TET H75 175 1.173 3.227 -0.253 - 4TET H76 176 1.344 3.159 -0.408 - 5CAP C89 177 0.869 3.445 0.760 - 5CAP O9 178 0.983 3.418 0.676 - 5CAP H77 179 0.841 3.376 0.839 - 5CAP H78 180 0.779 3.450 0.698 - 5CAP H79 181 0.882 3.543 0.807 - 6CAP C90 182 1.432 3.563 -0.836 - 6CAP C91 183 1.469 3.657 -0.714 - 6CAP C92 184 1.465 3.807 -0.755 - 6CAP C93 185 1.618 3.631 -0.666 - 6CAP O10 186 1.385 3.640 -0.592 - 6CAP C94 187 1.382 3.536 -0.515 - 6CAP O11 188 1.402 3.415 -0.546 - 6CAP H80 189 1.446 3.461 -0.800 - 6CAP H81 190 1.493 3.578 -0.925 - 6CAP H82 191 1.328 3.582 -0.863 - 6CAP H83 192 1.548 3.831 -0.823 - 6CAP H84 193 1.468 3.863 -0.661 - 6CAP H85 194 1.373 3.838 -0.805 - 6CAP H86 195 1.633 3.523 -0.668 - 6CAP H87 196 1.686 3.676 -0.739 - 6CAP H88 197 1.632 3.667 -0.564 - 4.31009 4.31009 4.31009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 271000.0 - 197 - 1TET C1 1 0.705 3.077 0.032 - 1TET O1 2 0.647 3.021 -0.059 - 1TET C2 3 0.773 2.994 0.134 - 1TET C3 4 0.768 2.853 0.125 - 1TET C4 5 0.813 2.774 0.231 - 1TET C5 6 0.857 2.832 0.355 - 1TET C6 7 0.908 2.740 0.462 - 1TET C7 8 1.033 2.752 0.534 - 1TET C8 9 1.056 2.666 0.645 - 1TET C9 10 0.963 2.569 0.686 - 1TET O2 11 1.007 2.498 0.792 - 1TET C10 12 0.915 2.415 0.861 - 1TET C11 13 0.853 2.543 0.600 - 1TET C12 14 0.822 2.637 0.496 - 1TET C13 15 1.143 2.856 0.504 - 1TET C14 16 1.226 2.910 0.608 - 1TET C15 17 1.326 3.000 0.575 - 1TET C16 18 1.345 3.049 0.443 - 1TET C17 19 1.268 2.997 0.346 - 1TET C18 20 1.172 2.899 0.372 - 1TET C19 21 1.287 3.039 0.202 - 1TET N1 22 1.426 3.032 0.170 - 1TET C20 23 1.238 3.194 0.195 - 1TET C21 24 0.866 2.972 0.359 - 1TET C22 25 0.827 3.054 0.254 - 1TET H1 26 0.723 2.812 0.035 - 1TET H2 27 0.811 2.666 0.226 - 1TET H3 28 1.153 2.674 0.693 - 1TET H4 29 0.970 2.360 0.940 - 1TET H5 30 0.879 2.334 0.796 - 1TET H6 31 0.836 2.479 0.901 - 1TET H7 32 0.784 2.463 0.625 - 1TET H8 33 0.729 2.613 0.445 - 1TET H9 34 1.219 2.889 0.714 - 1TET H10 35 1.383 3.050 0.652 - 1TET H11 36 1.420 3.127 0.430 - 1TET H12 37 1.112 2.844 0.299 - 1TET H13 38 1.220 2.983 0.135 - 1TET H14 39 1.481 3.043 0.255 - 1TET H15 40 1.129 3.201 0.204 - 1TET H16 41 1.267 3.232 0.096 - 1TET H17 42 1.292 3.254 0.269 - 1TET H18 43 0.891 3.022 0.452 - 1TET H19 44 0.834 3.163 0.254 - 2TET C23 45 1.476 2.943 0.071 - 2TET O3 46 1.405 2.901 -0.022 - 2TET C24 47 1.618 2.908 0.063 - 2TET C25 48 1.656 2.769 0.040 - 2TET C26 49 1.790 2.736 0.038 - 2TET C27 50 1.890 2.823 0.086 - 2TET C28 51 2.020 2.771 0.105 - 2TET C29 52 2.138 2.821 0.046 - 2TET C30 53 2.262 2.759 0.073 - 2TET C31 54 2.276 2.649 0.159 - 2TET O4 55 2.396 2.581 0.147 - 2TET C32 56 2.398 2.447 0.204 - 2TET C33 57 2.160 2.601 0.223 - 2TET C34 58 2.031 2.660 0.198 - 2TET C35 59 2.131 2.941 -0.031 - 2TET C36 60 2.207 3.046 0.010 - 2TET C37 61 2.197 3.167 -0.062 - 2TET C38 62 2.135 3.180 -0.186 - 2TET C39 63 2.055 3.072 -0.230 - 2TET C40 64 2.052 2.950 -0.148 - 2TET C41 65 1.989 3.069 -0.363 - 2TET N2 66 1.862 3.004 -0.351 - 2TET C42 67 2.082 2.997 -0.463 - 2TET C43 68 1.854 2.954 0.122 - 2TET C44 69 1.717 2.998 0.101 - 2TET H20 70 1.580 2.699 0.006 - 2TET H21 71 1.823 2.634 0.028 - 2TET H22 72 2.348 2.789 0.012 - 2TET H23 73 2.499 2.413 0.176 - 2TET H24 74 2.332 2.378 0.150 - 2TET H25 75 2.379 2.451 0.311 - 2TET H26 76 2.163 2.522 0.297 - 2TET H27 77 1.942 2.627 0.249 - 2TET H28 78 2.260 3.047 0.104 - 2TET H29 79 2.250 3.254 -0.024 - 2TET H30 80 2.138 3.279 -0.232 - 2TET H31 81 1.998 2.860 -0.176 - 2TET H32 82 1.974 3.171 -0.402 - 2TET H33 83 1.857 2.943 -0.270 - 2TET H34 84 2.185 3.032 -0.453 - 2TET H35 85 2.038 3.009 -0.562 - 2TET H36 86 2.086 2.889 -0.444 - 2TET H37 87 1.917 3.021 0.179 - 2TET H38 88 1.692 3.100 0.127 - 3TET C45 89 1.746 3.026 -0.420 - 3TET O5 90 1.738 3.124 -0.494 - 3TET C46 91 1.640 2.927 -0.417 - 3TET C47 92 1.645 2.808 -0.329 - 3TET C48 93 1.544 2.715 -0.329 - 3TET C49 94 1.426 2.730 -0.403 - 3TET C50 95 1.314 2.627 -0.397 - 3TET C51 96 1.177 2.656 -0.432 - 3TET C52 97 1.080 2.554 -0.426 - 3TET C53 98 1.114 2.418 -0.410 - 3TET O6 99 1.022 2.317 -0.408 - 3TET C54 100 0.881 2.342 -0.443 - 3TET C55 101 1.254 2.391 -0.384 - 3TET C56 102 1.359 2.494 -0.378 - 3TET C57 103 1.118 2.792 -0.447 - 3TET C58 104 1.035 2.826 -0.557 - 3TET C59 105 0.973 2.950 -0.562 - 3TET C60 106 0.984 3.040 -0.452 - 3TET C61 107 1.056 3.002 -0.341 - 3TET C62 108 1.131 2.884 -0.344 - 3TET C63 109 1.068 3.098 -0.226 - 3TET N3 110 1.211 3.143 -0.201 - 3TET C64 111 1.023 3.029 -0.094 - 3TET C65 112 1.416 2.852 -0.488 - 3TET C66 113 1.523 2.942 -0.493 - 3TET H39 114 1.736 2.788 -0.274 - 3TET H40 115 1.554 2.631 -0.261 - 3TET H41 116 0.976 2.581 -0.439 - 3TET H42 117 0.871 2.408 -0.530 - 3TET H43 118 0.824 2.387 -0.362 - 3TET H44 119 0.836 2.243 -0.456 - 3TET H45 120 1.284 2.288 -0.368 - 3TET H46 121 1.465 2.476 -0.378 - 3TET H47 122 1.021 2.755 -0.638 - 3TET H48 123 0.917 2.982 -0.649 - 3TET H49 124 0.933 3.135 -0.448 - 3TET H50 125 1.204 2.870 -0.265 - 3TET H51 126 1.000 3.183 -0.241 - 3TET H52 127 1.279 3.079 -0.159 - 3TET H53 128 1.097 2.958 -0.058 - 3TET H54 129 0.928 2.975 -0.110 - 3TET H55 130 1.005 3.100 -0.014 - 3TET H56 131 1.334 2.867 -0.557 - 3TET H57 132 1.516 3.025 -0.563 - 4TET C67 133 1.267 3.265 -0.237 - 4TET O7 134 1.187 3.343 -0.290 - 4TET C68 135 1.404 3.303 -0.217 - 4TET C69 136 1.494 3.210 -0.177 - 4TET C70 137 1.623 3.244 -0.156 - 4TET C71 138 1.662 3.380 -0.152 - 4TET C72 139 1.803 3.421 -0.117 - 4TET C73 140 1.892 3.499 -0.194 - 4TET C74 141 2.012 3.537 -0.134 - 4TET C75 142 2.048 3.502 -0.005 - 4TET O8 143 2.173 3.549 0.038 - 4TET C76 144 2.153 3.636 0.151 - 4TET C77 145 1.967 3.417 0.064 - 4TET C78 146 1.846 3.371 0.004 - 4TET C79 147 1.852 3.556 -0.325 - 4TET C80 148 1.849 3.693 -0.330 - 4TET C81 149 1.815 3.755 -0.445 - 4TET C82 150 1.782 3.688 -0.565 - 4TET C83 151 1.778 3.542 -0.567 - 4TET C84 152 1.808 3.480 -0.438 - 4TET C85 153 1.741 3.467 -0.688 - 4TET N4 154 1.630 3.376 -0.670 - 4TET C86 155 1.862 3.392 -0.742 - 4TET C87 156 1.569 3.476 -0.183 - 4TET C88 157 1.442 3.445 -0.216 - 4TET H58 158 1.462 3.106 -0.176 - 4TET H59 159 1.698 3.170 -0.128 - 4TET H60 160 2.084 3.610 -0.171 - 4TET H61 161 2.088 3.716 0.115 - 4TET H62 162 2.249 3.682 0.172 - 4TET H63 163 2.106 3.584 0.237 - 4TET H64 164 2.000 3.382 0.161 - 4TET H65 165 1.787 3.303 0.064 - 4TET H66 166 1.884 3.751 -0.245 - 4TET H67 167 1.814 3.863 -0.444 - 4TET H68 168 1.770 3.751 -0.652 - 4TET H69 169 1.802 3.373 -0.423 - 4TET H70 170 1.712 3.545 -0.759 - 4TET H71 171 1.646 3.292 -0.613 - 4TET H72 172 1.891 3.316 -0.670 - 4TET H73 173 1.943 3.462 -0.764 - 4TET H74 174 1.835 3.342 -0.836 - 4TET H75 175 1.604 3.579 -0.183 - 4TET H76 176 1.375 3.520 -0.254 - 5CAP C89 177 0.660 3.298 -0.040 - 5CAP O9 178 0.717 3.208 0.057 - 5CAP H77 179 0.708 3.300 -0.137 - 5CAP H78 180 0.646 3.401 -0.002 - 5CAP H79 181 0.561 3.254 -0.055 - 6CAP C90 182 1.280 3.270 -0.897 - 6CAP C91 183 1.294 3.269 -0.747 - 6CAP C92 184 1.245 3.134 -0.698 - 6CAP C93 185 1.200 3.371 -0.677 - 6CAP O10 186 1.423 3.287 -0.695 - 6CAP C94 187 1.507 3.390 -0.722 - 6CAP O11 188 1.475 3.493 -0.775 - 6CAP H80 189 1.311 3.366 -0.937 - 6CAP H81 190 1.174 3.256 -0.921 - 6CAP H82 191 1.340 3.193 -0.949 - 6CAP H83 192 1.224 3.137 -0.590 - 6CAP H84 193 1.321 3.055 -0.706 - 6CAP H85 194 1.159 3.096 -0.753 - 6CAP H86 195 1.207 3.472 -0.718 - 6CAP H87 196 1.099 3.335 -0.694 - 6CAP H88 197 1.220 3.371 -0.568 - 4.32149 4.32149 4.32149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 279200.0 - 197 - 1TET C1 1 1.680 3.215 0.625 - 1TET O1 2 1.686 3.330 0.673 - 1TET C2 3 1.571 3.182 0.533 - 1TET C3 4 1.578 3.070 0.460 - 1TET C4 5 1.490 3.050 0.356 - 1TET C5 6 1.381 3.136 0.324 - 1TET C6 7 1.280 3.115 0.224 - 1TET C7 8 1.213 2.990 0.200 - 1TET C8 9 1.109 2.988 0.105 - 1TET C9 10 1.080 3.101 0.027 - 1TET O2 11 0.987 3.097 -0.074 - 1TET C10 12 0.860 3.030 -0.053 - 1TET C11 13 1.152 3.218 0.045 - 1TET C12 14 1.244 3.229 0.147 - 1TET C13 15 1.252 2.866 0.281 - 1TET C14 16 1.251 2.860 0.422 - 1TET C15 17 1.287 2.747 0.490 - 1TET C16 18 1.319 2.628 0.413 - 1TET C17 19 1.320 2.626 0.276 - 1TET C18 20 1.289 2.748 0.213 - 1TET C19 21 1.367 2.502 0.204 - 1TET N1 22 1.508 2.517 0.185 - 1TET C20 23 1.303 2.472 0.069 - 1TET C21 24 1.377 3.253 0.406 - 1TET C22 25 1.467 3.271 0.511 - 1TET H1 26 1.663 3.004 0.474 - 1TET H2 27 1.504 2.960 0.297 - 1TET H3 28 1.049 2.899 0.095 - 1TET H4 29 0.829 2.998 0.048 - 1TET H5 30 0.853 2.933 -0.103 - 1TET H6 31 0.785 3.092 -0.102 - 1TET H7 32 1.123 3.305 -0.012 - 1TET H8 33 1.298 3.323 0.157 - 1TET H9 34 1.219 2.947 0.479 - 1TET H10 35 1.289 2.747 0.599 - 1TET H11 36 1.339 2.537 0.468 - 1TET H12 37 1.286 2.756 0.105 - 1TET H13 38 1.352 2.418 0.271 - 1TET H14 39 1.538 2.573 0.105 - 1TET H15 40 1.353 2.394 0.011 - 1TET H16 41 1.295 2.556 -0.000 - 1TET H17 42 1.204 2.435 0.094 - 1TET H18 43 1.292 3.321 0.400 - 1TET H19 44 1.451 3.365 0.564 - 2TET C23 45 1.607 2.447 0.251 - 2TET O3 46 1.581 2.381 0.350 - 2TET C24 47 1.744 2.464 0.205 - 2TET C25 48 1.765 2.472 0.065 - 2TET C26 49 1.895 2.507 0.023 - 2TET C27 50 2.000 2.525 0.106 - 2TET C28 51 2.135 2.565 0.061 - 2TET C29 52 2.160 2.669 -0.031 - 2TET C30 53 2.291 2.683 -0.081 - 2TET C31 54 2.397 2.596 -0.046 - 2TET O4 55 2.517 2.621 -0.110 - 2TET C32 56 2.635 2.562 -0.052 - 2TET C33 57 2.376 2.495 0.048 - 2TET C34 58 2.240 2.478 0.096 - 2TET C35 59 2.056 2.767 -0.086 - 2TET C36 60 2.063 2.816 -0.214 - 2TET C37 61 1.972 2.917 -0.254 - 2TET C38 62 1.861 2.945 -0.174 - 2TET C39 63 1.848 2.889 -0.051 - 2TET C40 64 1.947 2.799 -0.005 - 2TET C41 65 1.721 2.915 0.031 - 2TET N2 66 1.600 2.918 -0.061 - 2TET C42 67 1.721 3.051 0.099 - 2TET C43 68 1.976 2.510 0.243 - 2TET C44 69 1.847 2.482 0.295 - 2TET H20 70 1.683 2.481 -0.005 - 2TET H21 71 1.916 2.526 -0.082 - 2TET H22 72 2.315 2.762 -0.151 - 2TET H23 73 2.646 2.584 0.055 - 2TET H24 74 2.723 2.607 -0.101 - 2TET H25 75 2.636 2.455 -0.070 - 2TET H26 76 2.454 2.423 0.072 - 2TET H27 77 2.222 2.398 0.168 - 2TET H28 78 2.134 2.791 -0.292 - 2TET H29 79 1.982 2.957 -0.354 - 2TET H30 80 1.787 3.015 -0.210 - 2TET H31 81 1.940 2.770 0.099 - 2TET H32 82 1.705 2.832 0.101 - 2TET H33 83 1.585 3.000 -0.119 - 2TET H34 84 1.740 3.123 0.019 - 2TET H35 85 1.795 3.060 0.179 - 2TET H36 86 1.626 3.077 0.148 - 2TET H37 87 2.061 2.521 0.311 - 2TET H38 88 1.832 2.454 0.398 - 3TET C45 89 1.508 2.810 -0.080 - 3TET O5 90 1.541 2.701 -0.030 - 3TET C46 91 1.396 2.821 -0.173 - 3TET C47 92 1.314 2.935 -0.174 - 3TET C48 93 1.213 2.949 -0.268 - 3TET C49 94 1.181 2.844 -0.362 - 3TET C50 95 1.081 2.871 -0.468 - 3TET C51 96 1.105 2.851 -0.605 - 3TET C52 97 0.997 2.855 -0.703 - 3TET C53 98 0.868 2.893 -0.659 - 3TET O6 99 0.780 2.887 -0.761 - 3TET C54 100 0.681 2.992 -0.754 - 3TET C55 101 0.848 2.919 -0.529 - 3TET C56 102 0.951 2.916 -0.432 - 3TET C57 103 1.237 2.809 -0.661 - 3TET C58 104 1.256 2.701 -0.743 - 3TET C59 105 1.382 2.680 -0.807 - 3TET C60 106 1.488 2.765 -0.784 - 3TET C61 107 1.472 2.863 -0.685 - 3TET C62 108 1.344 2.893 -0.632 - 3TET C63 109 1.594 2.949 -0.652 - 3TET N3 110 1.572 3.038 -0.537 - 3TET C64 111 1.614 3.038 -0.771 - 3TET C65 112 1.258 2.726 -0.354 - 3TET C66 113 1.354 2.709 -0.250 - 3TET H39 114 1.336 3.013 -0.101 - 3TET H40 115 1.156 3.041 -0.261 - 3TET H41 116 1.014 2.832 -0.807 - 3TET H42 117 0.627 2.997 -0.659 - 3TET H43 118 0.601 2.977 -0.827 - 3TET H44 119 0.733 3.087 -0.767 - 3TET H45 120 0.747 2.940 -0.495 - 3TET H46 121 0.926 2.940 -0.329 - 3TET H47 122 1.176 2.628 -0.757 - 3TET H48 123 1.382 2.599 -0.879 - 3TET H49 124 1.581 2.742 -0.835 - 3TET H50 125 1.342 2.986 -0.576 - 3TET H51 126 1.679 2.887 -0.622 - 3TET H52 127 1.486 3.094 -0.543 - 3TET H53 128 1.521 3.086 -0.800 - 3TET H54 129 1.641 2.977 -0.858 - 3TET H55 130 1.697 3.109 -0.763 - 3TET H56 131 1.238 2.642 -0.420 - 3TET H57 132 1.406 2.615 -0.241 - 4TET C67 133 1.666 3.093 -0.453 - 4TET O7 134 1.778 3.072 -0.485 - 4TET C68 135 1.632 3.189 -0.334 - 4TET C69 136 1.729 3.269 -0.267 - 4TET C70 137 1.699 3.345 -0.157 - 4TET C71 138 1.570 3.337 -0.100 - 4TET C72 139 1.539 3.419 0.017 - 4TET C73 140 1.428 3.510 0.017 - 4TET C74 141 1.400 3.576 0.139 - 4TET C75 142 1.482 3.560 0.256 - 4TET O8 143 1.462 3.615 0.380 - 4TET C76 144 1.345 3.691 0.393 - 4TET C77 145 1.596 3.473 0.243 - 4TET C78 146 1.619 3.404 0.129 - 4TET C79 147 1.333 3.536 -0.095 - 4TET C80 148 1.193 3.552 -0.074 - 4TET C81 149 1.107 3.597 -0.168 - 4TET C82 150 1.155 3.624 -0.300 - 4TET C83 151 1.292 3.596 -0.333 - 4TET C84 152 1.380 3.558 -0.227 - 4TET C85 153 1.342 3.627 -0.471 - 4TET N4 154 1.401 3.503 -0.523 - 4TET C86 155 1.443 3.734 -0.474 - 4TET C87 156 1.476 3.255 -0.162 - 4TET C88 157 1.502 3.184 -0.280 - 4TET H58 158 1.830 3.278 -0.307 - 4TET H59 159 1.780 3.409 -0.122 - 4TET H60 160 1.317 3.646 0.147 - 4TET H61 161 1.339 3.729 0.495 - 4TET H62 162 1.253 3.635 0.373 - 4TET H63 163 1.354 3.776 0.325 - 4TET H64 164 1.664 3.460 0.326 - 4TET H65 165 1.695 3.326 0.125 - 4TET H66 166 1.148 3.534 0.023 - 4TET H67 167 1.001 3.610 -0.150 - 4TET H68 168 1.081 3.655 -0.374 - 4TET H69 169 1.487 3.543 -0.242 - 4TET H70 170 1.259 3.658 -0.534 - 4TET H71 171 1.486 3.473 -0.475 - 4TET H72 172 1.394 3.826 -0.441 - 4TET H73 173 1.473 3.757 -0.576 - 4TET H74 174 1.531 3.720 -0.409 - 4TET H75 175 1.376 3.246 -0.120 - 4TET H76 176 1.416 3.135 -0.325 - 5CAP C89 177 1.839 3.129 0.783 - 5CAP O9 178 1.753 3.109 0.673 - 5CAP H77 179 1.887 3.033 0.803 - 5CAP H78 180 1.787 3.157 0.875 - 5CAP H79 181 1.921 3.198 0.761 - 6CAP C90 182 1.095 3.232 -0.473 - 6CAP C91 183 1.100 3.313 -0.604 - 6CAP C92 184 0.961 3.377 -0.613 - 6CAP C93 185 1.118 3.216 -0.724 - 6CAP O10 186 1.198 3.420 -0.592 - 6CAP C94 187 1.325 3.396 -0.557 - 6CAP O11 188 1.381 3.292 -0.567 - 6CAP H80 189 1.111 3.294 -0.384 - 6CAP H81 190 1.172 3.155 -0.468 - 6CAP H82 191 1.002 3.175 -0.467 - 6CAP H83 192 0.957 3.438 -0.703 - 6CAP H84 193 0.942 3.439 -0.524 - 6CAP H85 194 0.878 3.305 -0.612 - 6CAP H86 195 1.037 3.144 -0.730 - 6CAP H87 196 1.118 3.271 -0.819 - 6CAP H88 197 1.211 3.159 -0.718 - 4.32318 4.32318 4.32318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 279400.0 - 197 - 1TET C1 1 1.347 3.111 0.954 - 1TET O1 2 1.402 3.054 1.047 - 1TET C2 3 1.276 3.029 0.853 - 1TET C3 4 1.302 2.895 0.831 - 1TET C4 5 1.236 2.818 0.735 - 1TET C5 6 1.142 2.868 0.646 - 1TET C6 7 1.086 2.789 0.539 - 1TET C7 8 1.056 2.836 0.410 - 1TET C8 9 0.999 2.750 0.312 - 1TET C9 10 0.977 2.615 0.350 - 1TET O2 11 0.902 2.526 0.269 - 1TET C10 12 0.824 2.570 0.160 - 1TET C11 13 1.004 2.570 0.479 - 1TET C12 14 1.056 2.661 0.573 - 1TET C13 15 1.076 2.974 0.367 - 1TET C14 16 0.974 3.044 0.309 - 1TET C15 17 0.999 3.178 0.274 - 1TET C16 18 1.123 3.238 0.291 - 1TET C17 19 1.231 3.164 0.340 - 1TET C18 20 1.203 3.033 0.375 - 1TET C19 21 1.362 3.233 0.357 - 1TET N1 22 1.460 3.138 0.319 - 1TET C20 23 1.379 3.276 0.501 - 1TET C21 24 1.112 3.006 0.668 - 1TET C22 25 1.170 3.087 0.775 - 1TET H1 26 1.372 2.848 0.900 - 1TET H2 27 1.262 2.713 0.729 - 1TET H3 28 0.973 2.788 0.213 - 1TET H4 29 0.760 2.655 0.187 - 1TET H5 30 0.759 2.495 0.113 - 1TET H6 31 0.891 2.601 0.079 - 1TET H7 32 0.970 2.473 0.513 - 1TET H8 33 1.072 2.625 0.675 - 1TET H9 34 0.874 3.004 0.300 - 1TET H10 35 0.921 3.245 0.238 - 1TET H11 36 1.134 3.341 0.259 - 1TET H12 37 1.283 2.974 0.419 - 1TET H13 38 1.371 3.325 0.300 - 1TET H14 39 1.426 3.043 0.311 - 1TET H15 40 1.467 3.340 0.504 - 1TET H16 41 1.387 3.189 0.567 - 1TET H17 42 1.300 3.341 0.538 - 1TET H18 43 1.036 3.046 0.602 - 1TET H19 44 1.148 3.192 0.782 - 2TET C23 45 1.585 3.170 0.265 - 2TET O3 46 1.601 3.289 0.237 - 2TET C24 47 1.685 3.071 0.223 - 2TET C25 48 1.784 3.111 0.137 - 2TET C26 49 1.874 3.018 0.093 - 2TET C27 50 1.874 2.882 0.139 - 2TET C28 51 1.978 2.783 0.093 - 2TET C29 52 2.019 2.771 -0.047 - 2TET C30 53 2.131 2.697 -0.083 - 2TET C31 54 2.202 2.629 0.015 - 2TET O4 55 2.317 2.565 -0.027 - 2TET C32 56 2.426 2.571 0.061 - 2TET C33 57 2.161 2.629 0.147 - 2TET C34 58 2.056 2.714 0.189 - 2TET C35 59 1.930 2.835 -0.149 - 2TET C36 60 1.978 2.914 -0.252 - 2TET C37 61 1.892 2.985 -0.336 - 2TET C38 62 1.752 2.970 -0.325 - 2TET C39 63 1.702 2.883 -0.229 - 2TET C40 64 1.792 2.814 -0.148 - 2TET C41 65 1.550 2.866 -0.214 - 2TET N2 66 1.483 2.794 -0.326 - 2TET C42 67 1.482 2.997 -0.199 - 2TET C43 68 1.776 2.845 0.229 - 2TET C44 69 1.684 2.941 0.275 - 2TET H20 70 1.785 3.209 0.091 - 2TET H21 71 1.955 3.032 0.022 - 2TET H22 72 2.162 2.696 -0.187 - 2TET H23 73 2.413 2.508 0.149 - 2TET H24 74 2.443 2.677 0.083 - 2TET H25 75 2.514 2.533 0.007 - 2TET H26 76 2.210 2.567 0.220 - 2TET H27 77 2.039 2.729 0.295 - 2TET H28 78 2.085 2.932 -0.264 - 2TET H29 79 1.927 3.053 -0.414 - 2TET H30 80 1.690 3.028 -0.392 - 2TET H31 81 1.745 2.749 -0.074 - 2TET H32 82 1.526 2.823 -0.117 - 2TET H33 83 1.443 2.846 -0.403 - 2TET H34 84 1.512 3.045 -0.105 - 2TET H35 85 1.375 2.981 -0.190 - 2TET H36 86 1.498 3.056 -0.290 - 2TET H37 87 1.765 2.742 0.264 - 2TET H38 88 1.603 2.910 0.341 - 3TET C45 89 1.488 2.659 -0.334 - 3TET O5 90 1.550 2.591 -0.249 - 3TET C46 91 1.411 2.586 -0.437 - 3TET C47 92 1.443 2.455 -0.471 - 3TET C48 93 1.380 2.388 -0.576 - 3TET C49 94 1.270 2.447 -0.648 - 3TET C50 95 1.208 2.381 -0.757 - 3TET C51 96 1.208 2.438 -0.893 - 3TET C52 97 1.152 2.364 -0.999 - 3TET C53 98 1.109 2.231 -0.970 - 3TET O6 99 1.052 2.149 -1.071 - 3TET C54 100 1.110 2.176 -1.197 - 3TET C55 101 1.114 2.171 -0.842 - 3TET C56 102 1.158 2.253 -0.739 - 3TET C57 103 1.255 2.578 -0.921 - 3TET C58 104 1.172 2.665 -0.992 - 3TET C59 105 1.220 2.797 -1.023 - 3TET C60 106 1.347 2.832 -0.979 - 3TET C61 107 1.426 2.747 -0.904 - 3TET C62 108 1.379 2.614 -0.879 - 3TET C63 109 1.567 2.784 -0.859 - 3TET N3 110 1.574 2.923 -0.829 - 3TET C64 111 1.673 2.746 -0.961 - 3TET C65 112 1.231 2.574 -0.607 - 3TET C66 113 1.303 2.643 -0.505 - 3TET H39 114 1.527 2.412 -0.420 - 3TET H40 115 1.419 2.291 -0.606 - 3TET H41 116 1.151 2.405 -1.099 - 3TET H42 117 1.218 2.181 -1.183 - 3TET H43 118 1.061 2.266 -1.238 - 3TET H44 119 1.100 2.098 -1.272 - 3TET H45 120 1.071 2.074 -0.816 - 3TET H46 121 1.158 2.211 -0.640 - 3TET H47 122 1.069 2.636 -1.012 - 3TET H48 123 1.162 2.876 -1.069 - 3TET H49 124 1.391 2.924 -1.015 - 3TET H50 125 1.434 2.543 -0.818 - 3TET H51 126 1.585 2.723 -0.770 - 3TET H52 127 1.601 2.994 -0.895 - 3TET H53 128 1.670 2.637 -0.973 - 3TET H54 129 1.770 2.773 -0.918 - 3TET H55 130 1.660 2.796 -1.057 - 3TET H56 131 1.145 2.623 -0.650 - 3TET H57 132 1.274 2.741 -0.471 - 4TET C67 133 1.546 2.972 -0.702 - 4TET O7 134 1.508 2.891 -0.613 - 4TET C68 135 1.590 3.107 -0.664 - 4TET C69 136 1.690 3.181 -0.734 - 4TET C70 137 1.716 3.313 -0.705 - 4TET C71 138 1.630 3.380 -0.616 - 4TET C72 139 1.662 3.522 -0.573 - 4TET C73 140 1.669 3.570 -0.440 - 4TET C74 141 1.688 3.712 -0.420 - 4TET C75 142 1.707 3.803 -0.518 - 4TET O8 143 1.715 3.941 -0.493 - 4TET C76 144 1.620 4.020 -0.562 - 4TET C77 145 1.700 3.751 -0.644 - 4TET C78 146 1.684 3.615 -0.670 - 4TET C79 147 1.648 3.479 -0.324 - 4TET C80 148 1.725 3.363 -0.305 - 4TET C81 149 1.698 3.273 -0.201 - 4TET C82 150 1.589 3.305 -0.110 - 4TET C83 151 1.500 3.413 -0.134 - 4TET C84 152 1.530 3.491 -0.244 - 4TET C85 153 1.384 3.440 -0.042 - 4TET N4 154 1.436 3.476 0.088 - 4TET C86 155 1.295 3.316 -0.010 - 4TET C87 156 1.529 3.314 -0.553 - 4TET C88 157 1.511 3.173 -0.574 - 4TET H58 158 1.751 3.129 -0.807 - 4TET H59 159 1.793 3.366 -0.760 - 4TET H60 160 1.695 3.735 -0.314 - 4TET H61 161 1.582 4.094 -0.493 - 4TET H62 162 1.540 3.954 -0.601 - 4TET H63 163 1.662 4.065 -0.652 - 4TET H64 164 1.704 3.808 -0.736 - 4TET H65 165 1.672 3.582 -0.773 - 4TET H66 166 1.805 3.354 -0.379 - 4TET H67 167 1.763 3.187 -0.191 - 4TET H68 168 1.576 3.248 -0.019 - 4TET H69 169 1.472 3.581 -0.259 - 4TET H70 170 1.324 3.520 -0.085 - 4TET H71 171 1.480 3.400 0.140 - 4TET H72 172 1.285 3.254 -0.100 - 4TET H73 173 1.194 3.340 0.027 - 4TET H74 174 1.344 3.244 0.054 - 4TET H75 175 1.465 3.379 -0.494 - 4TET H76 176 1.432 3.127 -0.517 - 5CAP C89 177 1.396 3.331 1.034 - 5CAP O9 178 1.328 3.250 0.937 - 5CAP H77 179 1.412 3.287 1.133 - 5CAP H78 180 1.346 3.427 1.044 - 5CAP H79 181 1.493 3.359 0.992 - 6CAP C90 182 1.478 3.856 0.285 - 6CAP C91 183 1.435 3.727 0.356 - 6CAP C92 184 1.288 3.744 0.400 - 6CAP C93 185 1.528 3.703 0.476 - 6CAP O10 186 1.457 3.611 0.278 - 6CAP C94 187 1.403 3.593 0.156 - 6CAP O11 188 1.333 3.671 0.094 - 6CAP H80 189 1.564 3.835 0.221 - 6CAP H81 190 1.510 3.939 0.349 - 6CAP H82 191 1.398 3.889 0.217 - 6CAP H83 192 1.225 3.760 0.314 - 6CAP H84 193 1.280 3.830 0.467 - 6CAP H85 194 1.265 3.649 0.450 - 6CAP H86 195 1.632 3.680 0.450 - 6CAP H87 196 1.531 3.795 0.537 - 6CAP H88 197 1.496 3.624 0.544 - 4.32717 4.32717 4.32717 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280400.0 - 197 - 1TET C1 1 1.235 3.428 1.019 - 1TET O1 2 1.321 3.420 1.109 - 1TET C2 3 1.203 3.294 0.953 - 1TET C3 4 1.272 3.180 0.992 - 1TET C4 5 1.246 3.058 0.931 - 1TET C5 6 1.138 3.044 0.838 - 1TET C6 7 1.105 2.910 0.778 - 1TET C7 8 1.087 2.888 0.639 - 1TET C8 9 1.050 2.759 0.598 - 1TET C9 10 1.045 2.651 0.683 - 1TET O2 11 1.020 2.531 0.622 - 1TET C10 12 1.009 2.418 0.704 - 1TET C11 13 1.072 2.672 0.825 - 1TET C12 14 1.105 2.801 0.868 - 1TET C13 15 1.092 2.992 0.536 - 1TET C14 16 0.988 3.024 0.450 - 1TET C15 17 0.999 3.130 0.357 - 1TET C16 18 1.116 3.194 0.348 - 1TET C17 19 1.221 3.168 0.428 - 1TET C18 20 1.205 3.065 0.526 - 1TET C19 21 1.357 3.226 0.410 - 1TET N1 22 1.454 3.127 0.364 - 1TET C20 23 1.404 3.297 0.537 - 1TET C21 24 1.062 3.158 0.808 - 1TET C22 25 1.091 3.283 0.873 - 1TET H1 26 1.346 3.180 1.073 - 1TET H2 27 1.303 2.970 0.959 - 1TET H3 28 1.022 2.740 0.495 - 1TET H4 29 0.911 2.418 0.753 - 1TET H5 30 1.091 2.407 0.775 - 1TET H6 31 1.011 2.330 0.639 - 1TET H7 32 1.065 2.591 0.897 - 1TET H8 33 1.120 2.823 0.973 - 1TET H9 34 0.897 2.967 0.462 - 1TET H10 35 0.916 3.150 0.289 - 1TET H11 36 1.126 3.275 0.277 - 1TET H12 37 1.287 3.043 0.595 - 1TET H13 38 1.346 3.299 0.330 - 1TET H14 39 1.427 3.029 0.384 - 1TET H15 40 1.325 3.361 0.579 - 1TET H16 41 1.493 3.357 0.516 - 1TET H17 42 1.438 3.226 0.613 - 1TET H18 43 0.974 3.157 0.744 - 1TET H19 44 1.020 3.359 0.843 - 2TET C23 45 1.557 3.150 0.272 - 2TET O3 46 1.568 3.267 0.235 - 2TET C24 47 1.660 3.049 0.234 - 2TET C25 48 1.755 3.079 0.137 - 2TET C26 49 1.834 2.977 0.085 - 2TET C27 50 1.832 2.846 0.137 - 2TET C28 51 1.938 2.755 0.083 - 2TET C29 52 1.975 2.735 -0.054 - 2TET C30 53 2.084 2.644 -0.086 - 2TET C31 54 2.148 2.577 0.017 - 2TET O4 55 2.249 2.494 -0.024 - 2TET C32 56 2.288 2.388 0.062 - 2TET C33 57 2.111 2.594 0.149 - 2TET C34 58 2.014 2.683 0.177 - 2TET C35 59 1.910 2.788 -0.176 - 2TET C36 60 1.971 2.854 -0.283 - 2TET C37 61 1.897 2.899 -0.392 - 2TET C38 62 1.759 2.884 -0.390 - 2TET C39 63 1.693 2.813 -0.298 - 2TET C40 64 1.769 2.770 -0.184 - 2TET C41 65 1.546 2.778 -0.312 - 2TET N2 66 1.509 2.723 -0.443 - 2TET C42 67 1.458 2.906 -0.294 - 2TET C43 68 1.745 2.823 0.243 - 2TET C44 69 1.652 2.922 0.283 - 2TET H20 70 1.758 3.182 0.103 - 2TET H21 71 1.910 3.004 0.012 - 2TET H22 72 2.127 2.628 -0.183 - 2TET H23 73 2.369 2.341 0.006 - 2TET H24 74 2.200 2.325 0.074 - 2TET H25 75 2.317 2.418 0.164 - 2TET H26 76 2.162 2.543 0.229 - 2TET H27 77 1.995 2.696 0.283 - 2TET H28 78 2.077 2.877 -0.278 - 2TET H29 79 1.953 2.957 -0.464 - 2TET H30 80 1.702 2.919 -0.476 - 2TET H31 81 1.719 2.721 -0.101 - 2TET H32 82 1.510 2.710 -0.233 - 2TET H33 83 1.528 2.782 -0.523 - 2TET H34 84 1.476 2.971 -0.380 - 2TET H35 85 1.488 2.957 -0.203 - 2TET H36 86 1.352 2.882 -0.282 - 2TET H37 87 1.745 2.724 0.287 - 2TET H38 88 1.580 2.888 0.356 - 3TET C45 89 1.459 2.600 -0.463 - 3TET O5 90 1.425 2.527 -0.368 - 3TET C46 91 1.403 2.560 -0.594 - 3TET C47 92 1.432 2.433 -0.643 - 3TET C48 93 1.380 2.390 -0.760 - 3TET C49 94 1.308 2.480 -0.849 - 3TET C50 95 1.265 2.427 -0.982 - 3TET C51 96 1.299 2.499 -1.105 - 3TET C52 97 1.252 2.444 -1.225 - 3TET C53 98 1.173 2.327 -1.235 - 3TET O6 99 1.119 2.294 -1.360 - 3TET C54 100 1.009 2.210 -1.375 - 3TET C55 101 1.153 2.251 -1.114 - 3TET C56 102 1.204 2.302 -0.990 - 3TET C57 103 1.381 2.624 -1.118 - 3TET C58 104 1.343 2.723 -1.205 - 3TET C59 105 1.416 2.846 -1.217 - 3TET C60 106 1.528 2.862 -1.140 - 3TET C61 107 1.567 2.770 -1.043 - 3TET C62 108 1.494 2.646 -1.038 - 3TET C63 109 1.697 2.795 -0.964 - 3TET N3 110 1.702 2.923 -0.905 - 3TET C64 111 1.807 2.781 -1.061 - 3TET C65 112 1.279 2.604 -0.800 - 3TET C66 113 1.325 2.648 -0.675 - 3TET H39 114 1.475 2.355 -0.580 - 3TET H40 115 1.399 2.290 -0.796 - 3TET H41 116 1.274 2.489 -1.321 - 3TET H42 117 0.984 2.211 -1.481 - 3TET H43 118 0.925 2.239 -1.311 - 3TET H44 119 1.036 2.110 -1.340 - 3TET H45 120 1.102 2.156 -1.101 - 3TET H46 121 1.177 2.238 -0.906 - 3TET H47 122 1.250 2.708 -1.259 - 3TET H48 123 1.384 2.927 -1.282 - 3TET H49 124 1.578 2.957 -1.158 - 3TET H50 125 1.529 2.565 -0.975 - 3TET H51 126 1.703 2.718 -0.888 - 3TET H52 127 1.747 2.997 -0.959 - 3TET H53 128 1.805 2.857 -1.140 - 3TET H54 129 1.812 2.681 -1.106 - 3TET H55 130 1.902 2.788 -1.006 - 3TET H56 131 1.229 2.672 -0.868 - 3TET H57 132 1.299 2.746 -0.636 - 4TET C67 133 1.650 2.953 -0.782 - 4TET O7 134 1.585 2.863 -0.717 - 4TET C68 135 1.667 3.089 -0.725 - 4TET C69 136 1.791 3.162 -0.743 - 4TET C70 137 1.799 3.283 -0.671 - 4TET C71 138 1.692 3.344 -0.601 - 4TET C72 139 1.698 3.484 -0.558 - 4TET C73 140 1.656 3.519 -0.427 - 4TET C74 141 1.649 3.658 -0.396 - 4TET C75 142 1.689 3.758 -0.483 - 4TET O8 143 1.701 3.890 -0.458 - 4TET C76 144 1.632 3.947 -0.346 - 4TET C77 145 1.746 3.720 -0.604 - 4TET C78 146 1.740 3.587 -0.643 - 4TET C79 147 1.614 3.418 -0.316 - 4TET C80 148 1.693 3.307 -0.298 - 4TET C81 149 1.663 3.221 -0.195 - 4TET C82 150 1.552 3.238 -0.114 - 4TET C83 151 1.470 3.351 -0.136 - 4TET C84 152 1.503 3.440 -0.232 - 4TET C85 153 1.340 3.377 -0.053 - 4TET N4 154 1.383 3.449 0.069 - 4TET C86 155 1.264 3.252 -0.020 - 4TET C87 156 1.576 3.265 -0.591 - 4TET C88 157 1.565 3.135 -0.645 - 4TET H58 158 1.877 3.131 -0.802 - 4TET H59 159 1.893 3.337 -0.682 - 4TET H60 160 1.621 3.684 -0.296 - 4TET H61 161 1.677 3.913 -0.251 - 4TET H62 162 1.525 3.924 -0.342 - 4TET H63 163 1.641 4.055 -0.356 - 4TET H64 164 1.779 3.795 -0.674 - 4TET H65 165 1.766 3.560 -0.745 - 4TET H66 166 1.784 3.288 -0.353 - 4TET H67 167 1.729 3.136 -0.181 - 4TET H68 168 1.523 3.172 -0.033 - 4TET H69 169 1.429 3.516 -0.253 - 4TET H70 170 1.263 3.437 -0.106 - 4TET H71 171 1.445 3.402 0.134 - 4TET H72 172 1.174 3.273 0.039 - 4TET H73 173 1.316 3.175 0.040 - 4TET H74 174 1.223 3.209 -0.112 - 4TET H75 175 1.486 3.300 -0.540 - 4TET H76 176 1.476 3.076 -0.629 - 5CAP C89 177 1.205 3.661 1.050 - 5CAP O9 178 1.173 3.541 0.979 - 5CAP H77 179 1.172 3.651 1.154 - 5CAP H78 180 1.157 3.748 1.007 - 5CAP H79 181 1.314 3.670 1.045 - 6CAP C90 182 1.380 3.823 0.255 - 6CAP C91 183 1.340 3.690 0.330 - 6CAP C92 184 1.188 3.702 0.362 - 6CAP C93 185 1.414 3.682 0.466 - 6CAP O10 186 1.383 3.579 0.246 - 6CAP C94 187 1.318 3.553 0.132 - 6CAP O11 188 1.215 3.608 0.082 - 6CAP H80 189 1.487 3.832 0.233 - 6CAP H81 190 1.357 3.908 0.320 - 6CAP H82 191 1.324 3.833 0.161 - 6CAP H83 192 1.144 3.742 0.270 - 6CAP H84 193 1.174 3.771 0.446 - 6CAP H85 194 1.140 3.606 0.383 - 6CAP H86 195 1.417 3.576 0.493 - 6CAP H87 196 1.519 3.706 0.457 - 6CAP H88 197 1.374 3.742 0.549 - 4.32232 4.32232 4.32232 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 281000.0 - 197 - 1TET C1 1 1.289 2.880 0.984 - 1TET O1 2 1.381 2.794 1.003 - 1TET C2 3 1.230 2.891 0.846 - 1TET C3 4 1.298 2.820 0.740 - 1TET C4 5 1.244 2.837 0.616 - 1TET C5 6 1.127 2.910 0.595 - 1TET C6 7 1.070 2.913 0.459 - 1TET C7 8 1.092 3.012 0.360 - 1TET C8 9 1.045 2.993 0.225 - 1TET C9 10 0.981 2.872 0.188 - 1TET O2 11 0.938 2.872 0.054 - 1TET C10 12 0.878 2.751 0.007 - 1TET C11 13 0.963 2.775 0.289 - 1TET C12 14 1.012 2.798 0.423 - 1TET C13 15 1.175 3.133 0.406 - 1TET C14 16 1.110 3.254 0.412 - 1TET C15 17 1.182 3.367 0.453 - 1TET C16 18 1.317 3.356 0.490 - 1TET C17 19 1.380 3.233 0.492 - 1TET C18 20 1.306 3.120 0.449 - 1TET C19 21 1.520 3.222 0.540 - 1TET N1 22 1.598 3.143 0.447 - 1TET C20 23 1.533 3.158 0.674 - 1TET C21 24 1.063 2.977 0.699 - 1TET C22 25 1.118 2.974 0.824 - 1TET H1 26 1.385 2.756 0.751 - 1TET H2 27 1.299 2.787 0.537 - 1TET H3 28 1.051 3.075 0.154 - 1TET H4 29 0.944 2.664 0.016 - 1TET H5 30 0.858 2.776 -0.098 - 1TET H6 31 0.780 2.726 0.049 - 1TET H7 32 0.917 2.680 0.266 - 1TET H8 33 1.004 2.719 0.496 - 1TET H9 34 1.004 3.263 0.388 - 1TET H10 35 1.130 3.463 0.449 - 1TET H11 36 1.380 3.444 0.499 - 1TET H12 37 1.365 3.029 0.454 - 1TET H13 38 1.553 3.326 0.548 - 1TET H14 39 1.632 3.050 0.474 - 1TET H15 40 1.633 3.148 0.713 - 1TET H16 41 1.490 3.057 0.667 - 1TET H17 42 1.478 3.215 0.750 - 1TET H18 43 0.970 3.028 0.680 - 1TET H19 44 1.073 3.027 0.907 - 2TET C23 45 1.659 3.198 0.336 - 2TET O3 46 1.625 3.313 0.302 - 2TET C24 47 1.744 3.111 0.257 - 2TET C25 48 1.807 3.161 0.143 - 2TET C26 49 1.890 3.090 0.059 - 2TET C27 50 1.924 2.958 0.099 - 2TET C28 51 2.027 2.877 0.026 - 2TET C29 52 2.017 2.851 -0.116 - 2TET C30 53 2.123 2.785 -0.175 - 2TET C31 54 2.237 2.748 -0.102 - 2TET O4 55 2.331 2.677 -0.169 - 2TET C32 56 2.448 2.614 -0.105 - 2TET C33 57 2.244 2.772 0.032 - 2TET C34 58 2.134 2.831 0.096 - 2TET C35 59 1.896 2.887 -0.197 - 2TET C36 60 1.905 2.989 -0.297 - 2TET C37 61 1.790 3.032 -0.359 - 2TET C38 62 1.672 2.968 -0.338 - 2TET C39 63 1.664 2.867 -0.246 - 2TET C40 64 1.777 2.816 -0.177 - 2TET C41 65 1.535 2.798 -0.208 - 2TET N2 66 1.478 2.727 -0.323 - 2TET C42 67 1.431 2.894 -0.160 - 2TET C43 68 1.866 2.901 0.216 - 2TET C44 69 1.778 2.976 0.293 - 2TET H20 70 1.778 3.259 0.105 - 2TET H21 71 1.934 3.131 -0.030 - 2TET H22 72 2.119 2.768 -0.283 - 2TET H23 73 2.497 2.551 -0.179 - 2TET H24 74 2.420 2.562 -0.013 - 2TET H25 75 2.520 2.688 -0.069 - 2TET H26 76 2.328 2.744 0.095 - 2TET H27 77 2.141 2.863 0.200 - 2TET H28 78 2.002 3.033 -0.312 - 2TET H29 79 1.794 3.113 -0.431 - 2TET H30 80 1.582 2.992 -0.395 - 2TET H31 81 1.771 2.726 -0.119 - 2TET H32 82 1.551 2.724 -0.129 - 2TET H33 83 1.447 2.776 -0.407 - 2TET H34 84 1.385 2.939 -0.248 - 2TET H35 85 1.474 2.974 -0.099 - 2TET H36 86 1.350 2.847 -0.103 - 2TET H37 87 1.883 2.796 0.237 - 2TET H38 88 1.733 2.938 0.384 - 3TET C45 89 1.491 2.592 -0.349 - 3TET O5 90 1.535 2.513 -0.267 - 3TET C46 91 1.435 2.537 -0.474 - 3TET C47 92 1.484 2.411 -0.516 - 3TET C48 93 1.435 2.359 -0.635 - 3TET C49 94 1.327 2.409 -0.699 - 3TET C50 95 1.269 2.335 -0.812 - 3TET C51 96 1.244 2.393 -0.938 - 3TET C52 97 1.184 2.313 -1.041 - 3TET C53 98 1.152 2.184 -1.020 - 3TET O6 99 1.103 2.094 -1.112 - 3TET C54 100 1.170 2.104 -1.241 - 3TET C55 101 1.171 2.133 -0.894 - 3TET C56 102 1.234 2.201 -0.795 - 3TET C57 103 1.289 2.532 -0.972 - 3TET C58 104 1.198 2.615 -1.043 - 3TET C59 105 1.227 2.753 -1.051 - 3TET C60 106 1.350 2.803 -0.995 - 3TET C61 107 1.449 2.720 -0.940 - 3TET C62 108 1.414 2.583 -0.937 - 3TET C63 109 1.579 2.774 -0.890 - 3TET N3 110 1.578 2.912 -0.827 - 3TET C64 111 1.677 2.774 -1.005 - 3TET C65 112 1.279 2.531 -0.656 - 3TET C66 113 1.334 2.595 -0.548 - 3TET H39 114 1.561 2.355 -0.463 - 3TET H40 115 1.475 2.265 -0.672 - 3TET H41 116 1.166 2.367 -1.133 - 3TET H42 117 1.199 2.204 -1.275 - 3TET H43 118 1.104 2.064 -1.319 - 3TET H44 119 1.256 2.036 -1.247 - 3TET H45 120 1.151 2.027 -0.882 - 3TET H46 121 1.244 2.157 -0.696 - 3TET H47 122 1.106 2.587 -1.092 - 3TET H48 123 1.156 2.821 -1.098 - 3TET H49 124 1.355 2.911 -0.997 - 3TET H50 125 1.480 2.509 -0.891 - 3TET H51 126 1.612 2.703 -0.813 - 3TET H52 127 1.604 2.988 -0.890 - 3TET H53 128 1.776 2.799 -0.968 - 3TET H54 129 1.654 2.849 -1.081 - 3TET H55 130 1.678 2.675 -1.051 - 3TET H56 131 1.196 2.565 -0.716 - 3TET H57 132 1.311 2.697 -0.520 - 4TET C67 133 1.532 2.945 -0.700 - 4TET O7 134 1.512 2.859 -0.623 - 4TET C68 135 1.533 3.091 -0.666 - 4TET C69 136 1.625 3.184 -0.711 - 4TET C70 137 1.626 3.319 -0.669 - 4TET C71 138 1.521 3.364 -0.584 - 4TET C72 139 1.500 3.505 -0.541 - 4TET C73 140 1.499 3.558 -0.411 - 4TET C74 141 1.479 3.693 -0.390 - 4TET C75 142 1.463 3.783 -0.497 - 4TET O8 143 1.455 3.920 -0.471 - 4TET C76 144 1.507 4.012 -0.572 - 4TET C77 145 1.467 3.728 -0.626 - 4TET C78 146 1.488 3.596 -0.646 - 4TET C79 147 1.527 3.472 -0.291 - 4TET C80 148 1.626 3.372 -0.280 - 4TET C81 149 1.648 3.292 -0.171 - 4TET C82 150 1.554 3.303 -0.066 - 4TET C83 151 1.454 3.399 -0.072 - 4TET C84 152 1.433 3.469 -0.187 - 4TET C85 153 1.356 3.406 0.049 - 4TET N4 154 1.422 3.467 0.164 - 4TET C86 155 1.293 3.269 0.091 - 4TET C87 156 1.419 3.273 -0.546 - 4TET C88 157 1.426 3.138 -0.584 - 4TET H58 158 1.699 3.140 -0.776 - 4TET H59 159 1.702 3.388 -0.704 - 4TET H60 160 1.466 3.718 -0.285 - 4TET H61 161 1.613 3.988 -0.587 - 4TET H62 162 1.500 4.109 -0.524 - 4TET H63 163 1.455 4.005 -0.669 - 4TET H64 164 1.457 3.793 -0.713 - 4TET H65 165 1.497 3.568 -0.751 - 4TET H66 166 1.692 3.361 -0.365 - 4TET H67 167 1.720 3.212 -0.167 - 4TET H68 168 1.559 3.235 0.016 - 4TET H69 169 1.336 3.517 -0.197 - 4TET H70 170 1.265 3.463 0.027 - 4TET H71 171 1.478 3.412 0.228 - 4TET H72 172 1.240 3.228 0.005 - 4TET H73 173 1.226 3.291 0.174 - 4TET H74 174 1.365 3.197 0.130 - 4TET H75 175 1.338 3.306 -0.481 - 4TET H76 176 1.347 3.073 -0.547 - 5CAP C89 177 1.316 2.966 1.204 - 5CAP O9 178 1.231 2.956 1.080 - 5CAP H77 179 1.350 2.864 1.226 - 5CAP H78 180 1.256 3.007 1.285 - 5CAP H79 181 1.399 3.036 1.193 - 6CAP C90 182 1.486 3.881 0.331 - 6CAP C91 183 1.454 3.745 0.403 - 6CAP C92 184 1.310 3.742 0.457 - 6CAP C93 185 1.549 3.735 0.517 - 6CAP O10 186 1.475 3.624 0.327 - 6CAP C94 187 1.404 3.598 0.213 - 6CAP O11 188 1.333 3.675 0.149 - 6CAP H80 189 1.492 3.960 0.408 - 6CAP H81 190 1.403 3.911 0.266 - 6CAP H82 191 1.574 3.876 0.268 - 6CAP H83 192 1.293 3.818 0.534 - 6CAP H84 193 1.284 3.647 0.504 - 6CAP H85 194 1.238 3.759 0.377 - 6CAP H86 195 1.529 3.808 0.595 - 6CAP H87 196 1.525 3.640 0.568 - 6CAP H88 197 1.656 3.738 0.490 - 4.31837 4.31837 4.31837 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 281200.0 - 197 - 1TET C1 1 1.318 3.285 1.036 - 1TET O1 2 1.407 3.241 1.097 - 1TET C2 3 1.232 3.185 0.960 - 1TET C3 4 1.251 3.046 0.980 - 1TET C4 5 1.183 2.952 0.896 - 1TET C5 6 1.098 2.999 0.793 - 1TET C6 7 1.024 2.909 0.713 - 1TET C7 8 1.023 2.912 0.569 - 1TET C8 9 0.936 2.821 0.506 - 1TET C9 10 0.863 2.723 0.573 - 1TET O2 11 0.783 2.639 0.493 - 1TET C10 12 0.730 2.524 0.553 - 1TET C11 13 0.857 2.730 0.715 - 1TET C12 14 0.935 2.823 0.782 - 1TET C13 15 1.101 3.008 0.489 - 1TET C14 16 1.055 3.065 0.376 - 1TET C15 17 1.132 3.146 0.297 - 1TET C16 18 1.262 3.174 0.336 - 1TET C17 19 1.320 3.119 0.446 - 1TET C18 20 1.238 3.035 0.522 - 1TET C19 21 1.462 3.146 0.489 - 1TET N1 22 1.560 3.063 0.424 - 1TET C20 23 1.480 3.149 0.644 - 1TET C21 24 1.080 3.142 0.781 - 1TET C22 25 1.148 3.233 0.860 - 1TET H1 26 1.321 3.011 1.055 - 1TET H2 27 1.197 2.846 0.908 - 1TET H3 28 0.931 2.814 0.397 - 1TET H4 29 0.641 2.543 0.613 - 1TET H5 30 0.803 2.472 0.616 - 1TET H6 31 0.695 2.451 0.480 - 1TET H7 32 0.790 2.671 0.775 - 1TET H8 33 0.935 2.823 0.890 - 1TET H9 34 0.954 3.042 0.342 - 1TET H10 35 1.093 3.199 0.211 - 1TET H11 36 1.316 3.244 0.273 - 1TET H12 37 1.286 2.990 0.608 - 1TET H13 38 1.476 3.248 0.452 - 1TET H14 39 1.584 2.975 0.470 - 1TET H15 40 1.572 3.198 0.673 - 1TET H16 41 1.487 3.051 0.690 - 1TET H17 42 1.397 3.204 0.691 - 1TET H18 43 1.012 3.177 0.705 - 1TET H19 44 1.137 3.337 0.835 - 2TET C23 45 1.616 3.089 0.297 - 2TET O3 46 1.600 3.198 0.238 - 2TET C24 47 1.708 2.985 0.236 - 2TET C25 48 1.789 3.035 0.138 - 2TET C26 49 1.871 2.947 0.071 - 2TET C27 50 1.888 2.814 0.116 - 2TET C28 51 1.973 2.716 0.047 - 2TET C29 52 1.984 2.708 -0.091 - 2TET C30 53 2.066 2.609 -0.146 - 2TET C31 54 2.140 2.516 -0.071 - 2TET O4 55 2.228 2.416 -0.122 - 2TET C32 56 2.260 2.425 -0.260 - 2TET C33 57 2.136 2.532 0.066 - 2TET C34 58 2.052 2.628 0.129 - 2TET C35 59 1.909 2.796 -0.187 - 2TET C36 60 1.976 2.879 -0.278 - 2TET C37 61 1.908 2.962 -0.362 - 2TET C38 62 1.770 2.965 -0.369 - 2TET C39 63 1.705 2.880 -0.277 - 2TET C40 64 1.775 2.796 -0.190 - 2TET C41 65 1.552 2.874 -0.280 - 2TET N2 66 1.510 2.805 -0.401 - 2TET C42 67 1.481 3.009 -0.280 - 2TET C43 68 1.812 2.772 0.227 - 2TET C44 69 1.718 2.853 0.284 - 2TET H20 70 1.776 3.137 0.101 - 2TET H21 71 1.924 2.986 -0.015 - 2TET H22 72 2.074 2.608 -0.254 - 2TET H23 73 2.280 2.529 -0.288 - 2TET H24 74 2.173 2.385 -0.312 - 2TET H25 75 2.350 2.368 -0.279 - 2TET H26 76 2.187 2.454 0.121 - 2TET H27 77 2.045 2.647 0.236 - 2TET H28 78 2.085 2.869 -0.283 - 2TET H29 79 1.964 3.030 -0.426 - 2TET H30 80 1.715 3.025 -0.441 - 2TET H31 81 1.722 2.725 -0.128 - 2TET H32 82 1.512 2.821 -0.192 - 2TET H33 83 1.540 2.848 -0.489 - 2TET H34 84 1.374 2.991 -0.288 - 2TET H35 85 1.500 3.080 -0.361 - 2TET H36 86 1.498 3.054 -0.182 - 2TET H37 87 1.833 2.672 0.263 - 2TET H38 88 1.654 2.811 0.361 - 3TET C45 89 1.413 2.708 -0.407 - 3TET O5 90 1.385 2.642 -0.306 - 3TET C46 91 1.372 2.652 -0.535 - 3TET C47 92 1.366 2.513 -0.557 - 3TET C48 93 1.317 2.466 -0.678 - 3TET C49 94 1.282 2.549 -0.787 - 3TET C50 95 1.260 2.491 -0.922 - 3TET C51 96 1.311 2.534 -1.046 - 3TET C52 97 1.273 2.467 -1.162 - 3TET C53 98 1.180 2.361 -1.166 - 3TET O6 99 1.153 2.316 -1.294 - 3TET C54 100 1.075 2.198 -1.311 - 3TET C55 101 1.131 2.320 -1.040 - 3TET C56 102 1.167 2.379 -0.922 - 3TET C57 103 1.405 2.655 -1.066 - 3TET C58 104 1.385 2.744 -1.167 - 3TET C59 105 1.479 2.844 -1.190 - 3TET C60 106 1.592 2.865 -1.119 - 3TET C61 107 1.614 2.774 -1.012 - 3TET C62 108 1.521 2.666 -0.987 - 3TET C63 109 1.721 2.799 -0.911 - 3TET N3 110 1.723 2.934 -0.863 - 3TET C64 111 1.858 2.770 -0.962 - 3TET C65 112 1.286 2.684 -0.763 - 3TET C66 113 1.329 2.739 -0.641 - 3TET H39 114 1.390 2.438 -0.483 - 3TET H40 115 1.320 2.358 -0.684 - 3TET H41 116 1.305 2.502 -1.259 - 3TET H42 117 1.134 2.129 -1.372 - 3TET H43 118 0.976 2.212 -1.357 - 3TET H44 119 1.052 2.149 -1.217 - 3TET H45 120 1.059 2.240 -1.032 - 3TET H46 121 1.123 2.340 -0.832 - 3TET H47 122 1.295 2.729 -1.226 - 3TET H48 123 1.451 2.905 -1.277 - 3TET H49 124 1.661 2.947 -1.139 - 3TET H50 125 1.541 2.592 -0.910 - 3TET H51 126 1.707 2.722 -0.835 - 3TET H52 127 1.760 3.007 -0.924 - 3TET H53 128 1.895 2.854 -1.022 - 3TET H54 129 1.859 2.674 -1.014 - 3TET H55 130 1.928 2.760 -0.878 - 3TET H56 131 1.259 2.748 -0.846 - 3TET H57 132 1.326 2.847 -0.632 - 4TET C67 133 1.647 2.973 -0.754 - 4TET O7 134 1.598 2.899 -0.672 - 4TET C68 135 1.634 3.116 -0.718 - 4TET C69 136 1.732 3.208 -0.765 - 4TET C70 137 1.723 3.343 -0.722 - 4TET C71 138 1.618 3.389 -0.637 - 4TET C72 139 1.616 3.529 -0.601 - 4TET C73 140 1.602 3.567 -0.469 - 4TET C74 141 1.583 3.705 -0.436 - 4TET C75 142 1.598 3.803 -0.532 - 4TET O8 143 1.583 3.938 -0.498 - 4TET C76 144 1.552 3.988 -0.371 - 4TET C77 145 1.632 3.768 -0.663 - 4TET C78 146 1.631 3.630 -0.703 - 4TET C79 147 1.594 3.473 -0.358 - 4TET C80 148 1.697 3.377 -0.336 - 4TET C81 149 1.701 3.305 -0.215 - 4TET C82 150 1.596 3.322 -0.118 - 4TET C83 151 1.486 3.403 -0.147 - 4TET C84 152 1.494 3.483 -0.260 - 4TET C85 153 1.372 3.409 -0.056 - 4TET N4 154 1.404 3.426 0.083 - 4TET C86 155 1.295 3.277 -0.069 - 4TET C87 156 1.515 3.299 -0.603 - 4TET C88 157 1.525 3.166 -0.651 - 4TET H58 158 1.827 3.186 -0.814 - 4TET H59 159 1.814 3.398 -0.742 - 4TET H60 160 1.573 3.722 -0.330 - 4TET H61 161 1.623 3.956 -0.296 - 4TET H62 162 1.454 3.951 -0.337 - 4TET H63 163 1.546 4.098 -0.372 - 4TET H64 164 1.634 3.844 -0.742 - 4TET H65 165 1.644 3.598 -0.806 - 4TET H66 166 1.786 3.364 -0.398 - 4TET H67 167 1.784 3.238 -0.194 - 4TET H68 168 1.603 3.274 -0.021 - 4TET H69 169 1.414 3.555 -0.280 - 4TET H70 170 1.308 3.491 -0.089 - 4TET H71 171 1.482 3.375 0.124 - 4TET H72 172 1.202 3.271 -0.011 - 4TET H73 173 1.359 3.198 -0.027 - 4TET H74 174 1.273 3.251 -0.172 - 4TET H75 175 1.433 3.328 -0.538 - 4TET H76 176 1.443 3.103 -0.616 - 5CAP C89 177 1.354 3.499 1.119 - 5CAP O9 178 1.280 3.416 1.030 - 5CAP H77 179 1.462 3.479 1.115 - 5CAP H78 180 1.318 3.483 1.220 - 5CAP H79 181 1.346 3.604 1.090 - 6CAP C90 182 1.303 3.717 0.385 - 6CAP C91 183 1.352 3.577 0.413 - 6CAP C92 184 1.233 3.507 0.484 - 6CAP C93 185 1.471 3.580 0.507 - 6CAP O10 186 1.396 3.498 0.301 - 6CAP C94 187 1.333 3.494 0.181 - 6CAP O11 188 1.230 3.549 0.149 - 6CAP H80 189 1.213 3.710 0.324 - 6CAP H81 190 1.372 3.774 0.321 - 6CAP H82 191 1.282 3.767 0.480 - 6CAP H83 192 1.213 3.546 0.585 - 6CAP H84 193 1.256 3.401 0.494 - 6CAP H85 194 1.143 3.519 0.424 - 6CAP H86 195 1.546 3.648 0.464 - 6CAP H87 196 1.448 3.614 0.609 - 6CAP H88 197 1.520 3.483 0.514 - 4.32215 4.32215 4.32215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 281600.0 - 197 - 1TET C1 1 1.345 3.125 0.982 - 1TET O1 2 1.466 3.090 1.004 - 1TET C2 3 1.261 3.060 0.879 - 1TET C3 4 1.300 2.926 0.836 - 1TET C4 5 1.232 2.862 0.733 - 1TET C5 6 1.125 2.920 0.668 - 1TET C6 7 1.061 2.853 0.553 - 1TET C7 8 1.045 2.923 0.432 - 1TET C8 9 0.974 2.851 0.330 - 1TET C9 10 0.924 2.724 0.345 - 1TET O2 11 0.877 2.680 0.226 - 1TET C10 12 0.874 2.534 0.213 - 1TET C11 13 0.939 2.657 0.466 - 1TET C12 14 1.012 2.720 0.573 - 1TET C13 15 1.097 3.059 0.410 - 1TET C14 16 1.024 3.148 0.331 - 1TET C15 17 1.088 3.260 0.278 - 1TET C16 18 1.220 3.292 0.308 - 1TET C17 19 1.290 3.212 0.395 - 1TET C18 20 1.232 3.093 0.439 - 1TET C19 21 1.429 3.248 0.437 - 1TET N1 22 1.523 3.163 0.372 - 1TET C20 23 1.448 3.255 0.592 - 1TET C21 24 1.077 3.043 0.715 - 1TET C22 25 1.139 3.112 0.817 - 1TET H1 26 1.385 2.877 0.882 - 1TET H2 27 1.270 2.768 0.696 - 1TET H3 28 0.958 2.901 0.234 - 1TET H4 29 0.862 2.514 0.107 - 1TET H5 30 0.787 2.492 0.266 - 1TET H6 31 0.960 2.487 0.262 - 1TET H7 32 0.902 2.558 0.488 - 1TET H8 33 1.032 2.668 0.666 - 1TET H9 34 0.919 3.126 0.312 - 1TET H10 35 1.029 3.329 0.219 - 1TET H11 36 1.275 3.373 0.261 - 1TET H12 37 1.296 3.033 0.504 - 1TET H13 38 1.449 3.350 0.401 - 1TET H14 39 1.520 3.067 0.406 - 1TET H15 40 1.543 3.301 0.622 - 1TET H16 41 1.444 3.155 0.634 - 1TET H17 42 1.371 3.311 0.646 - 1TET H18 43 0.988 3.084 0.669 - 1TET H19 44 1.099 3.209 0.847 - 2TET C23 45 1.619 3.193 0.283 - 2TET O3 46 1.637 3.311 0.251 - 2TET C24 47 1.706 3.089 0.217 - 2TET C25 48 1.805 3.124 0.127 - 2TET C26 49 1.890 3.032 0.070 - 2TET C27 50 1.883 2.898 0.099 - 2TET C28 51 1.968 2.791 0.037 - 2TET C29 52 1.961 2.765 -0.105 - 2TET C30 53 2.036 2.657 -0.159 - 2TET C31 54 2.107 2.567 -0.080 - 2TET O4 55 2.172 2.459 -0.143 - 2TET C32 56 2.294 2.402 -0.085 - 2TET C33 57 2.101 2.589 0.060 - 2TET C34 58 2.030 2.699 0.117 - 2TET C35 59 1.879 2.853 -0.197 - 2TET C36 60 1.931 2.927 -0.307 - 2TET C37 61 1.848 2.990 -0.400 - 2TET C38 62 1.717 2.986 -0.382 - 2TET C39 63 1.652 2.914 -0.277 - 2TET C40 64 1.739 2.839 -0.191 - 2TET C41 65 1.502 2.899 -0.248 - 2TET N2 66 1.436 2.825 -0.358 - 2TET C42 67 1.447 3.037 -0.227 - 2TET C43 68 1.774 2.858 0.185 - 2TET C44 69 1.687 2.955 0.245 - 2TET H20 70 1.822 3.232 0.117 - 2TET H21 71 1.963 3.065 -0.003 - 2TET H22 72 2.038 2.652 -0.268 - 2TET H23 73 2.271 2.304 -0.043 - 2TET H24 74 2.330 2.467 -0.005 - 2TET H25 75 2.373 2.393 -0.160 - 2TET H26 76 2.147 2.513 0.122 - 2TET H27 77 2.014 2.703 0.223 - 2TET H28 78 2.039 2.920 -0.317 - 2TET H29 79 1.878 3.044 -0.488 - 2TET H30 80 1.653 3.037 -0.454 - 2TET H31 81 1.696 2.773 -0.116 - 2TET H32 82 1.488 2.837 -0.159 - 2TET H33 83 1.461 2.849 -0.454 - 2TET H34 84 1.338 3.037 -0.223 - 2TET H35 85 1.470 3.105 -0.310 - 2TET H36 86 1.488 3.077 -0.134 - 2TET H37 87 1.758 2.752 0.203 - 2TET H38 88 1.607 2.929 0.312 - 3TET C45 89 1.394 2.692 -0.348 - 3TET O5 90 1.398 2.643 -0.237 - 3TET C46 91 1.363 2.609 -0.466 - 3TET C47 92 1.410 2.479 -0.483 - 3TET C48 93 1.382 2.405 -0.604 - 3TET C49 94 1.299 2.463 -0.704 - 3TET C50 95 1.270 2.377 -0.816 - 3TET C51 96 1.289 2.420 -0.952 - 3TET C52 97 1.256 2.328 -1.057 - 3TET C53 98 1.192 2.207 -1.039 - 3TET O6 99 1.153 2.133 -1.149 - 3TET C54 100 1.171 1.990 -1.134 - 3TET C55 101 1.166 2.178 -0.900 - 3TET C56 102 1.200 2.254 -0.792 - 3TET C57 103 1.358 2.541 -0.988 - 3TET C58 104 1.304 2.626 -1.087 - 3TET C59 105 1.355 2.752 -1.109 - 3TET C60 106 1.467 2.801 -1.036 - 3TET C61 107 1.525 2.723 -0.931 - 3TET C62 108 1.468 2.591 -0.914 - 3TET C63 109 1.639 2.770 -0.850 - 3TET N3 110 1.646 2.916 -0.828 - 3TET C64 111 1.768 2.732 -0.920 - 3TET C65 112 1.256 2.594 -0.687 - 3TET C66 113 1.291 2.671 -0.576 - 3TET H39 114 1.462 2.430 -0.402 - 3TET H40 115 1.424 2.305 -0.602 - 3TET H41 116 1.286 2.360 -1.156 - 3TET H42 117 1.180 1.935 -1.229 - 3TET H43 118 1.092 1.947 -1.071 - 3TET H44 119 1.269 1.969 -1.088 - 3TET H45 120 1.122 2.082 -0.874 - 3TET H46 121 1.175 2.227 -0.690 - 3TET H47 122 1.212 2.601 -1.140 - 3TET H48 123 1.322 2.816 -1.189 - 3TET H49 124 1.503 2.903 -1.043 - 3TET H50 125 1.509 2.523 -0.839 - 3TET H51 126 1.635 2.716 -0.754 - 3TET H52 127 1.703 2.972 -0.891 - 3TET H53 128 1.846 2.761 -0.850 - 3TET H54 129 1.776 2.786 -1.014 - 3TET H55 130 1.769 2.624 -0.941 - 3TET H56 131 1.203 2.643 -0.768 - 3TET H57 132 1.265 2.776 -0.578 - 4TET C67 133 1.576 2.981 -0.722 - 4TET O7 134 1.512 2.911 -0.646 - 4TET C68 135 1.588 3.127 -0.698 - 4TET C69 136 1.694 3.197 -0.744 - 4TET C70 137 1.713 3.328 -0.714 - 4TET C71 138 1.616 3.395 -0.632 - 4TET C72 139 1.629 3.539 -0.593 - 4TET C73 140 1.620 3.588 -0.462 - 4TET C74 141 1.622 3.727 -0.436 - 4TET C75 142 1.630 3.818 -0.541 - 4TET O8 143 1.658 3.951 -0.520 - 4TET C76 144 1.605 4.020 -0.411 - 4TET C77 145 1.644 3.770 -0.672 - 4TET C78 146 1.649 3.631 -0.695 - 4TET C79 147 1.606 3.504 -0.337 - 4TET C80 148 1.694 3.397 -0.317 - 4TET C81 149 1.678 3.324 -0.193 - 4TET C82 150 1.574 3.346 -0.104 - 4TET C83 151 1.491 3.452 -0.123 - 4TET C84 152 1.510 3.532 -0.234 - 4TET C85 153 1.380 3.478 -0.022 - 4TET N4 154 1.442 3.496 0.110 - 4TET C86 155 1.283 3.359 -0.013 - 4TET C87 156 1.501 3.327 -0.591 - 4TET C88 157 1.486 3.192 -0.629 - 4TET H58 158 1.773 3.152 -0.803 - 4TET H59 159 1.803 3.378 -0.748 - 4TET H60 160 1.616 3.769 -0.335 - 4TET H61 161 1.652 3.995 -0.316 - 4TET H62 162 1.497 4.005 -0.401 - 4TET H63 163 1.623 4.126 -0.431 - 4TET H64 164 1.665 3.838 -0.755 - 4TET H65 165 1.662 3.592 -0.796 - 4TET H66 166 1.778 3.376 -0.382 - 4TET H67 167 1.751 3.243 -0.181 - 4TET H68 168 1.574 3.281 -0.018 - 4TET H69 169 1.435 3.609 -0.248 - 4TET H70 170 1.324 3.567 -0.050 - 4TET H71 171 1.516 3.435 0.145 - 4TET H72 172 1.333 3.281 0.045 - 4TET H73 173 1.261 3.316 -0.111 - 4TET H74 174 1.195 3.399 0.037 - 4TET H75 175 1.427 3.378 -0.531 - 4TET H76 176 1.396 3.140 -0.598 - 5CAP C89 177 1.369 3.309 1.127 - 5CAP O9 178 1.289 3.238 1.033 - 5CAP H77 179 1.414 3.245 1.201 - 5CAP H78 180 1.310 3.389 1.174 - 5CAP H79 181 1.456 3.352 1.074 - 6CAP C90 182 1.414 3.813 0.409 - 6CAP C91 183 1.396 3.665 0.434 - 6CAP C92 184 1.250 3.642 0.460 - 6CAP C93 185 1.474 3.621 0.556 - 6CAP O10 186 1.443 3.583 0.324 - 6CAP C94 187 1.387 3.590 0.201 - 6CAP O11 188 1.296 3.662 0.165 - 6CAP H80 189 1.346 3.849 0.331 - 6CAP H81 190 1.515 3.834 0.371 - 6CAP H82 191 1.403 3.876 0.497 - 6CAP H83 192 1.226 3.536 0.459 - 6CAP H84 193 1.181 3.694 0.393 - 6CAP H85 194 1.219 3.676 0.559 - 6CAP H86 195 1.453 3.682 0.645 - 6CAP H87 196 1.455 3.516 0.579 - 6CAP H88 197 1.580 3.633 0.530 - 4.32172 4.32172 4.32172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282200.0 - 197 - 1TET C1 1 1.266 3.221 0.458 - 1TET O1 2 1.319 3.274 0.558 - 1TET C2 3 1.250 3.298 0.334 - 1TET C3 4 1.263 3.436 0.332 - 1TET C4 5 1.260 3.505 0.212 - 1TET C5 6 1.244 3.437 0.087 - 1TET C6 7 1.247 3.503 -0.043 - 1TET C7 8 1.344 3.596 -0.085 - 1TET C8 9 1.330 3.649 -0.212 - 1TET C9 10 1.231 3.621 -0.304 - 1TET O2 11 1.230 3.686 -0.426 - 1TET C10 12 1.175 3.623 -0.539 - 1TET C11 13 1.128 3.543 -0.255 - 1TET C12 14 1.140 3.482 -0.129 - 1TET C13 15 1.462 3.634 -0.008 - 1TET C14 16 1.515 3.764 0.000 - 1TET C15 17 1.627 3.798 0.084 - 1TET C16 18 1.692 3.698 0.155 - 1TET C17 19 1.643 3.562 0.149 - 1TET C18 20 1.533 3.537 0.068 - 1TET C19 21 1.722 3.446 0.218 - 1TET N1 22 1.771 3.344 0.128 - 1TET C20 23 1.635 3.394 0.332 - 1TET C21 24 1.225 3.301 0.090 - 1TET C22 25 1.225 3.231 0.212 - 1TET H1 26 1.269 3.492 0.424 - 1TET H2 27 1.266 3.613 0.216 - 1TET H3 28 1.407 3.720 -0.242 - 1TET H4 29 1.070 3.605 -0.513 - 1TET H5 30 1.226 3.529 -0.562 - 1TET H6 31 1.175 3.688 -0.627 - 1TET H7 32 1.036 3.525 -0.311 - 1TET H8 33 1.054 3.435 -0.082 - 1TET H9 34 1.475 3.844 -0.060 - 1TET H10 35 1.660 3.903 0.090 - 1TET H11 36 1.776 3.708 0.224 - 1TET H12 37 1.493 3.438 0.048 - 1TET H13 38 1.807 3.494 0.269 - 1TET H14 39 1.729 3.331 0.036 - 1TET H15 40 1.554 3.337 0.287 - 1TET H16 41 1.586 3.476 0.386 - 1TET H17 42 1.692 3.326 0.396 - 1TET H18 43 1.205 3.247 -0.001 - 1TET H19 44 1.215 3.124 0.201 - 2TET C23 45 1.876 3.264 0.150 - 2TET O3 46 1.918 3.267 0.262 - 2TET C24 47 1.948 3.196 0.047 - 2TET C25 48 2.033 3.087 0.084 - 2TET C26 49 2.100 3.014 -0.018 - 2TET C27 50 2.081 3.055 -0.149 - 2TET C28 51 2.153 2.989 -0.260 - 2TET C29 52 2.181 2.849 -0.266 - 2TET C30 53 2.265 2.810 -0.373 - 2TET C31 54 2.331 2.900 -0.460 - 2TET O4 55 2.420 2.843 -0.541 - 2TET C32 56 2.485 2.932 -0.637 - 2TET C33 57 2.295 3.035 -0.463 - 2TET C34 58 2.207 3.076 -0.362 - 2TET C35 59 2.132 2.744 -0.168 - 2TET C36 60 2.226 2.652 -0.112 - 2TET C37 61 2.182 2.542 -0.036 - 2TET C38 62 2.045 2.533 0.006 - 2TET C39 63 1.951 2.617 -0.051 - 2TET C40 64 1.997 2.726 -0.134 - 2TET C41 65 1.800 2.612 -0.017 - 2TET N2 66 1.725 2.627 -0.144 - 2TET C42 67 1.766 2.732 0.064 - 2TET C43 68 1.990 3.149 -0.188 - 2TET C44 69 1.923 3.223 -0.089 - 2TET H20 70 2.056 3.063 0.187 - 2TET H21 71 2.169 2.937 0.012 - 2TET H22 72 2.285 2.705 -0.385 - 2TET H23 73 2.416 2.983 -0.704 - 2TET H24 74 2.559 2.869 -0.689 - 2TET H25 75 2.536 3.010 -0.580 - 2TET H26 76 2.329 3.113 -0.530 - 2TET H27 77 2.171 3.179 -0.356 - 2TET H28 78 2.330 2.659 -0.140 - 2TET H29 79 2.250 2.459 -0.015 - 2TET H30 80 2.010 2.452 0.071 - 2TET H31 81 1.933 2.805 -0.171 - 2TET H32 82 1.780 2.516 0.029 - 2TET H33 83 1.754 2.707 -0.200 - 2TET H34 84 1.821 2.730 0.160 - 2TET H35 85 1.659 2.731 0.087 - 2TET H36 86 1.797 2.826 0.017 - 2TET H37 87 1.975 3.172 -0.294 - 2TET H38 88 1.854 3.296 -0.129 - 3TET C45 89 1.589 2.603 -0.149 - 3TET O5 90 1.534 2.552 -0.050 - 3TET C46 91 1.507 2.645 -0.264 - 3TET C47 92 1.565 2.686 -0.387 - 3TET C48 93 1.485 2.737 -0.491 - 3TET C49 94 1.342 2.732 -0.476 - 3TET C50 95 1.258 2.760 -0.590 - 3TET C51 96 1.270 2.871 -0.678 - 3TET C52 97 1.187 2.886 -0.788 - 3TET C53 98 1.087 2.794 -0.812 - 3TET O6 99 0.997 2.819 -0.918 - 3TET C54 100 0.931 2.709 -0.984 - 3TET C55 101 1.077 2.680 -0.734 - 3TET C56 102 1.159 2.662 -0.621 - 3TET C57 103 1.375 2.975 -0.662 - 3TET C58 104 1.452 3.019 -0.772 - 3TET C59 105 1.542 3.122 -0.754 - 3TET C60 106 1.549 3.183 -0.629 - 3TET C61 107 1.477 3.142 -0.519 - 3TET C62 108 1.382 3.039 -0.540 - 3TET C63 109 1.488 3.214 -0.386 - 3TET N3 110 1.471 3.126 -0.267 - 3TET C64 111 1.382 3.326 -0.378 - 3TET C65 112 1.282 2.681 -0.364 - 3TET C66 113 1.364 2.640 -0.251 - 3TET H39 114 1.671 2.673 -0.408 - 3TET H40 115 1.528 2.777 -0.583 - 3TET H41 116 1.190 2.972 -0.856 - 3TET H42 117 0.841 2.674 -0.932 - 3TET H43 118 0.996 2.621 -0.988 - 3TET H44 119 0.915 2.732 -1.089 - 3TET H45 120 1.018 2.592 -0.757 - 3TET H46 121 1.148 2.571 -0.561 - 3TET H47 122 1.439 2.961 -0.864 - 3TET H48 123 1.605 3.147 -0.838 - 3TET H49 124 1.619 3.265 -0.621 - 3TET H50 125 1.314 3.004 -0.463 - 3TET H51 126 1.591 3.253 -0.384 - 3TET H52 127 1.386 3.069 -0.265 - 3TET H53 128 1.386 3.383 -0.470 - 3TET H54 129 1.400 3.391 -0.292 - 3TET H55 130 1.286 3.274 -0.374 - 3TET H56 131 1.175 2.673 -0.364 - 3TET H57 132 1.323 2.606 -0.156 - 4TET C67 133 1.532 3.142 -0.149 - 4TET O7 134 1.603 3.244 -0.132 - 4TET C68 135 1.499 3.049 -0.033 - 4TET C69 136 1.528 3.088 0.100 - 4TET C70 137 1.506 3.009 0.209 - 4TET C71 138 1.452 2.880 0.200 - 4TET C72 139 1.430 2.806 0.331 - 4TET C73 140 1.319 2.711 0.352 - 4TET C74 141 1.305 2.646 0.476 - 4TET C75 142 1.400 2.670 0.581 - 4TET O8 143 1.386 2.605 0.701 - 4TET C76 144 1.493 2.596 0.793 - 4TET C77 145 1.505 2.761 0.558 - 4TET C78 146 1.518 2.826 0.442 - 4TET C79 147 1.214 2.683 0.247 - 4TET C80 148 1.184 2.552 0.210 - 4TET C81 149 1.087 2.530 0.117 - 4TET C82 150 1.018 2.629 0.048 - 4TET C83 151 1.042 2.763 0.084 - 4TET C84 152 1.137 2.790 0.187 - 4TET C85 153 0.979 2.886 0.016 - 4TET N4 154 1.086 2.930 -0.074 - 4TET C86 155 0.919 2.993 0.102 - 4TET C87 156 1.424 2.836 0.071 - 4TET C88 157 1.456 2.912 -0.047 - 4TET H58 158 1.568 3.188 0.117 - 4TET H59 159 1.540 3.048 0.305 - 4TET H60 160 1.221 2.577 0.485 - 4TET H61 161 1.458 2.537 0.878 - 4TET H62 162 1.518 2.699 0.822 - 4TET H63 163 1.582 2.553 0.747 - 4TET H64 164 1.574 2.779 0.640 - 4TET H65 165 1.603 2.893 0.433 - 4TET H66 166 1.237 2.472 0.260 - 4TET H67 167 1.071 2.425 0.095 - 4TET H68 168 0.955 2.597 -0.033 - 4TET H69 169 1.155 2.893 0.216 - 4TET H70 170 0.899 2.851 -0.051 - 4TET H71 171 1.183 2.909 -0.050 - 4TET H72 172 0.992 3.067 0.135 - 4TET H73 173 0.883 2.941 0.192 - 4TET H74 174 0.830 3.044 0.063 - 4TET H75 175 1.397 2.731 0.064 - 4TET H76 176 1.441 2.870 -0.146 - 5CAP C89 177 1.271 3.013 0.560 - 5CAP O9 178 1.233 3.094 0.450 - 5CAP H77 179 1.228 3.048 0.654 - 5CAP H78 180 1.379 3.011 0.575 - 5CAP H79 181 1.236 2.908 0.550 - 6CAP C90 182 0.779 3.031 -0.421 - 6CAP C91 183 0.927 3.038 -0.391 - 6CAP C92 184 0.981 3.182 -0.409 - 6CAP C93 185 0.992 2.941 -0.490 - 6CAP O10 186 0.946 2.997 -0.257 - 6CAP C94 187 1.073 2.977 -0.203 - 6CAP O11 188 1.180 3.015 -0.253 - 6CAP H80 189 0.722 3.095 -0.353 - 6CAP H81 190 0.751 2.926 -0.410 - 6CAP H82 191 0.752 3.064 -0.522 - 6CAP H83 192 1.090 3.184 -0.418 - 6CAP H84 193 0.943 3.252 -0.334 - 6CAP H85 194 0.942 3.223 -0.502 - 6CAP H86 195 1.098 2.932 -0.463 - 6CAP H87 196 0.943 2.842 -0.494 - 6CAP H88 197 1.007 2.975 -0.592 - 4.32515 4.32515 4.32515 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282800.0 - 197 - 1TET C1 1 1.380 3.274 1.010 - 1TET O1 2 1.490 3.231 1.034 - 1TET C2 3 1.293 3.175 0.932 - 1TET C3 4 1.329 3.039 0.921 - 1TET C4 5 1.242 2.950 0.854 - 1TET C5 6 1.119 2.996 0.799 - 1TET C6 7 1.027 2.909 0.730 - 1TET C7 8 0.992 2.911 0.593 - 1TET C8 9 0.890 2.822 0.548 - 1TET C9 10 0.838 2.721 0.626 - 1TET O2 11 0.742 2.631 0.578 - 1TET C10 12 0.799 2.532 0.490 - 1TET C11 13 0.873 2.711 0.764 - 1TET C12 14 0.970 2.802 0.811 - 1TET C13 15 1.039 3.011 0.497 - 1TET C14 16 0.957 3.058 0.394 - 1TET C15 17 0.998 3.155 0.313 - 1TET C16 18 1.126 3.212 0.328 - 1TET C17 19 1.211 3.166 0.420 - 1TET C18 20 1.170 3.064 0.508 - 1TET C19 21 1.348 3.232 0.433 - 1TET N1 22 1.450 3.136 0.392 - 1TET C20 23 1.379 3.284 0.569 - 1TET C21 24 1.090 3.137 0.806 - 1TET C22 25 1.172 3.223 0.869 - 1TET H1 26 1.423 3.008 0.968 - 1TET H2 27 1.270 2.846 0.847 - 1TET H3 28 0.868 2.814 0.442 - 1TET H4 29 0.829 2.445 0.550 - 1TET H5 30 0.886 2.564 0.432 - 1TET H6 31 0.729 2.480 0.423 - 1TET H7 32 0.843 2.638 0.839 - 1TET H8 33 0.992 2.795 0.917 - 1TET H9 34 0.861 3.011 0.374 - 1TET H10 35 0.933 3.199 0.238 - 1TET H11 36 1.157 3.298 0.269 - 1TET H12 37 1.231 3.023 0.587 - 1TET H13 38 1.351 3.319 0.365 - 1TET H14 39 1.458 3.045 0.439 - 1TET H15 40 1.290 3.335 0.609 - 1TET H16 41 1.465 3.352 0.570 - 1TET H17 42 1.400 3.201 0.638 - 1TET H18 43 0.999 3.179 0.764 - 1TET H19 44 1.143 3.327 0.864 - 2TET C23 45 1.536 3.163 0.287 - 2TET O3 46 1.546 3.276 0.236 - 2TET C24 47 1.624 3.050 0.229 - 2TET C25 48 1.713 3.088 0.128 - 2TET C26 49 1.796 2.993 0.069 - 2TET C27 50 1.799 2.857 0.111 - 2TET C28 51 1.902 2.765 0.064 - 2TET C29 52 1.952 2.783 -0.070 - 2TET C30 53 2.065 2.707 -0.110 - 2TET C31 54 2.136 2.632 -0.014 - 2TET O4 55 2.245 2.554 -0.028 - 2TET C32 56 2.297 2.542 -0.165 - 2TET C33 57 2.090 2.628 0.112 - 2TET C34 58 1.973 2.684 0.156 - 2TET C35 59 1.869 2.850 -0.179 - 2TET C36 60 1.930 2.926 -0.275 - 2TET C37 61 1.859 2.972 -0.385 - 2TET C38 62 1.721 2.941 -0.393 - 2TET C39 63 1.653 2.875 -0.290 - 2TET C40 64 1.730 2.827 -0.187 - 2TET C41 65 1.508 2.845 -0.307 - 2TET N2 66 1.480 2.773 -0.435 - 2TET C42 67 1.408 2.961 -0.299 - 2TET C43 68 1.710 2.821 0.213 - 2TET C44 69 1.627 2.917 0.275 - 2TET H20 70 1.720 3.190 0.094 - 2TET H21 71 1.865 3.034 -0.006 - 2TET H22 72 2.094 2.710 -0.215 - 2TET H23 73 2.314 2.637 -0.215 - 2TET H24 74 2.232 2.477 -0.226 - 2TET H25 75 2.391 2.485 -0.166 - 2TET H26 76 2.146 2.567 0.182 - 2TET H27 77 1.943 2.671 0.259 - 2TET H28 78 2.037 2.947 -0.268 - 2TET H29 79 1.910 3.034 -0.458 - 2TET H30 80 1.661 2.972 -0.479 - 2TET H31 81 1.677 2.773 -0.108 - 2TET H32 82 1.479 2.780 -0.223 - 2TET H33 83 1.470 2.826 -0.522 - 2TET H34 84 1.438 3.044 -0.364 - 2TET H35 85 1.413 3.001 -0.197 - 2TET H36 86 1.303 2.935 -0.313 - 2TET H37 87 1.705 2.717 0.246 - 2TET H38 88 1.564 2.883 0.357 - 3TET C45 89 1.469 2.637 -0.439 - 3TET O5 90 1.502 2.567 -0.348 - 3TET C46 91 1.425 2.576 -0.568 - 3TET C47 92 1.465 2.448 -0.601 - 3TET C48 93 1.421 2.384 -0.718 - 3TET C49 94 1.343 2.462 -0.808 - 3TET C50 95 1.300 2.399 -0.933 - 3TET C51 96 1.311 2.462 -1.061 - 3TET C52 97 1.262 2.394 -1.174 - 3TET C53 98 1.211 2.261 -1.168 - 3TET O6 99 1.167 2.202 -1.283 - 3TET C54 100 1.159 2.060 -1.299 - 3TET C55 101 1.212 2.199 -1.043 - 3TET C56 102 1.246 2.270 -0.927 - 3TET C57 103 1.372 2.603 -1.077 - 3TET C58 104 1.318 2.700 -1.161 - 3TET C59 105 1.384 2.825 -1.170 - 3TET C60 106 1.498 2.859 -1.089 - 3TET C61 107 1.554 2.753 -1.012 - 3TET C62 108 1.491 2.629 -1.004 - 3TET C63 109 1.678 2.782 -0.930 - 3TET N3 110 1.680 2.917 -0.873 - 3TET C64 111 1.803 2.767 -1.021 - 3TET C65 112 1.303 2.592 -0.773 - 3TET C66 113 1.347 2.647 -0.655 - 3TET H39 114 1.526 2.394 -0.528 - 3TET H40 115 1.463 2.288 -0.743 - 3TET H41 116 1.256 2.438 -1.273 - 3TET H42 117 1.256 2.022 -1.266 - 3TET H43 118 1.151 2.026 -1.403 - 3TET H44 119 1.070 2.017 -1.251 - 3TET H45 120 1.180 2.096 -1.044 - 3TET H46 121 1.237 2.213 -0.835 - 3TET H47 122 1.225 2.678 -1.214 - 3TET H48 123 1.337 2.907 -1.225 - 3TET H49 124 1.539 2.959 -1.089 - 3TET H50 125 1.537 2.551 -0.944 - 3TET H51 126 1.684 2.712 -0.846 - 3TET H52 127 1.742 2.980 -0.924 - 3TET H53 128 1.794 2.834 -1.107 - 3TET H54 129 1.804 2.660 -1.045 - 3TET H55 130 1.898 2.800 -0.978 - 3TET H56 131 1.245 2.657 -0.838 - 3TET H57 132 1.319 2.751 -0.641 - 4TET C67 133 1.604 2.966 -0.771 - 4TET O7 134 1.520 2.893 -0.713 - 4TET C68 135 1.633 3.105 -0.725 - 4TET C69 136 1.758 3.172 -0.743 - 4TET C70 137 1.781 3.296 -0.684 - 4TET C71 138 1.687 3.361 -0.599 - 4TET C72 139 1.718 3.485 -0.540 - 4TET C73 140 1.702 3.517 -0.400 - 4TET C74 141 1.735 3.646 -0.353 - 4TET C75 142 1.798 3.740 -0.433 - 4TET O8 143 1.845 3.864 -0.393 - 4TET C76 144 1.850 3.887 -0.250 - 4TET C77 145 1.814 3.705 -0.567 - 4TET C78 146 1.778 3.583 -0.620 - 4TET C79 147 1.640 3.422 -0.311 - 4TET C80 148 1.691 3.296 -0.288 - 4TET C81 149 1.636 3.210 -0.194 - 4TET C82 150 1.529 3.252 -0.115 - 4TET C83 151 1.470 3.371 -0.134 - 4TET C84 152 1.527 3.457 -0.229 - 4TET C85 153 1.345 3.409 -0.052 - 4TET N4 154 1.384 3.450 0.080 - 4TET C86 155 1.229 3.308 -0.050 - 4TET C87 156 1.561 3.299 -0.588 - 4TET C88 157 1.542 3.173 -0.650 - 4TET H58 158 1.843 3.123 -0.790 - 4TET H59 159 1.883 3.327 -0.703 - 4TET H60 160 1.716 3.681 -0.252 - 4TET H61 161 1.750 3.875 -0.210 - 4TET H62 162 1.888 3.988 -0.228 - 4TET H63 163 1.916 3.817 -0.197 - 4TET H64 164 1.858 3.777 -0.634 - 4TET H65 165 1.801 3.561 -0.723 - 4TET H66 166 1.770 3.262 -0.354 - 4TET H67 167 1.679 3.113 -0.173 - 4TET H68 168 1.487 3.180 -0.045 - 4TET H69 169 1.488 3.556 -0.249 - 4TET H70 170 1.298 3.496 -0.099 - 4TET H71 171 1.443 3.394 0.141 - 4TET H72 172 1.205 3.287 -0.155 - 4TET H73 173 1.140 3.354 -0.006 - 4TET H74 174 1.257 3.215 -0.001 - 4TET H75 175 1.486 3.347 -0.526 - 4TET H76 176 1.443 3.132 -0.631 - 5CAP C89 177 1.413 3.476 1.125 - 5CAP O9 178 1.316 3.388 1.058 - 5CAP H77 179 1.509 3.490 1.075 - 5CAP H78 180 1.443 3.429 1.221 - 5CAP H79 181 1.370 3.574 1.150 - 6CAP C90 182 1.338 3.831 0.284 - 6CAP C91 183 1.332 3.689 0.349 - 6CAP C92 184 1.194 3.662 0.411 - 6CAP C93 185 1.434 3.694 0.469 - 6CAP O10 186 1.386 3.580 0.269 - 6CAP C94 187 1.331 3.553 0.146 - 6CAP O11 188 1.235 3.612 0.098 - 6CAP H80 189 1.427 3.828 0.219 - 6CAP H81 190 1.351 3.914 0.354 - 6CAP H82 191 1.248 3.841 0.222 - 6CAP H83 192 1.192 3.561 0.450 - 6CAP H84 193 1.111 3.664 0.340 - 6CAP H85 194 1.172 3.728 0.495 - 6CAP H86 195 1.417 3.603 0.527 - 6CAP H87 196 1.536 3.696 0.430 - 6CAP H88 197 1.427 3.784 0.532 - 4.32549 4.32549 4.32549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 283000.0 - 197 - 1TET C1 1 1.213 3.491 0.850 - 1TET O1 2 1.283 3.502 0.948 - 1TET C2 3 1.158 3.350 0.825 - 1TET C3 4 1.195 3.240 0.908 - 1TET C4 5 1.153 3.111 0.880 - 1TET C5 6 1.070 3.076 0.774 - 1TET C6 7 1.026 2.934 0.761 - 1TET C7 8 1.016 2.863 0.633 - 1TET C8 9 0.956 2.739 0.619 - 1TET C9 10 0.928 2.671 0.732 - 1TET O2 11 0.875 2.542 0.730 - 1TET C10 12 0.768 2.520 0.638 - 1TET C11 13 0.952 2.727 0.859 - 1TET C12 14 0.988 2.861 0.872 - 1TET C13 15 1.039 2.931 0.508 - 1TET C14 16 0.945 2.951 0.405 - 1TET C15 17 0.986 3.011 0.283 - 1TET C16 18 1.121 3.053 0.265 - 1TET C17 19 1.210 3.041 0.376 - 1TET C18 20 1.170 2.973 0.493 - 1TET C19 21 1.355 3.096 0.361 - 1TET N1 22 1.463 2.999 0.335 - 1TET C20 23 1.397 3.174 0.482 - 1TET C21 24 1.040 3.185 0.684 - 1TET C22 25 1.083 3.317 0.712 - 1TET H1 26 1.263 3.261 0.990 - 1TET H2 27 1.180 3.027 0.945 - 1TET H3 28 0.930 2.690 0.525 - 1TET H4 29 0.725 2.617 0.610 - 1TET H5 30 0.685 2.463 0.681 - 1TET H6 31 0.810 2.471 0.550 - 1TET H7 32 0.935 2.665 0.947 - 1TET H8 33 0.982 2.910 0.970 - 1TET H9 34 0.848 2.908 0.422 - 1TET H10 35 0.907 3.033 0.211 - 1TET H11 36 1.150 3.112 0.178 - 1TET H12 37 1.250 2.954 0.564 - 1TET H13 38 1.346 3.174 0.283 - 1TET H14 39 1.454 2.899 0.349 - 1TET H15 40 1.319 3.242 0.513 - 1TET H16 41 1.485 3.236 0.458 - 1TET H17 42 1.417 3.103 0.563 - 1TET H18 43 0.970 3.173 0.602 - 1TET H19 44 1.053 3.389 0.637 - 2TET C23 45 1.578 3.036 0.260 - 2TET O3 46 1.593 3.157 0.244 - 2TET C24 47 1.669 2.940 0.198 - 2TET C25 48 1.770 2.996 0.106 - 2TET C26 49 1.867 2.908 0.054 - 2TET C27 50 1.870 2.774 0.090 - 2TET C28 51 1.971 2.691 0.021 - 2TET C29 52 1.988 2.701 -0.120 - 2TET C30 53 2.085 2.624 -0.179 - 2TET C31 54 2.175 2.542 -0.109 - 2TET O4 55 2.267 2.474 -0.188 - 2TET C32 56 2.370 2.399 -0.122 - 2TET C33 57 2.153 2.530 0.029 - 2TET C34 58 2.050 2.604 0.088 - 2TET C35 59 1.906 2.784 -0.214 - 2TET C36 60 1.969 2.886 -0.293 - 2TET C37 61 1.895 2.984 -0.362 - 2TET C38 62 1.758 2.978 -0.360 - 2TET C39 63 1.685 2.880 -0.284 - 2TET C40 64 1.760 2.789 -0.210 - 2TET C41 65 1.537 2.863 -0.281 - 2TET N2 66 1.479 2.809 -0.410 - 2TET C42 67 1.461 2.992 -0.246 - 2TET C43 68 1.786 2.731 0.188 - 2TET C44 69 1.684 2.811 0.242 - 2TET H20 70 1.770 3.102 0.082 - 2TET H21 71 1.938 2.945 -0.019 - 2TET H22 72 2.101 2.637 -0.286 - 2TET H23 73 2.426 2.467 -0.057 - 2TET H24 74 2.433 2.355 -0.200 - 2TET H25 75 2.328 2.317 -0.063 - 2TET H26 76 2.210 2.472 0.101 - 2TET H27 77 2.042 2.592 0.196 - 2TET H28 78 2.078 2.890 -0.290 - 2TET H29 79 1.937 3.063 -0.425 - 2TET H30 80 1.695 3.037 -0.425 - 2TET H31 81 1.711 2.718 -0.143 - 2TET H32 82 1.510 2.797 -0.197 - 2TET H33 83 1.511 2.862 -0.492 - 2TET H34 84 1.498 3.029 -0.150 - 2TET H35 85 1.353 2.980 -0.243 - 2TET H36 86 1.491 3.072 -0.316 - 2TET H37 87 1.778 2.631 0.230 - 2TET H38 88 1.616 2.770 0.315 - 3TET C45 89 1.454 2.677 -0.422 - 3TET O5 90 1.452 2.596 -0.327 - 3TET C46 91 1.414 2.621 -0.560 - 3TET C47 92 1.452 2.495 -0.601 - 3TET C48 93 1.410 2.439 -0.725 - 3TET C49 94 1.324 2.513 -0.807 - 3TET C50 95 1.276 2.461 -0.934 - 3TET C51 96 1.293 2.520 -1.065 - 3TET C52 97 1.239 2.466 -1.181 - 3TET C53 98 1.165 2.340 -1.170 - 3TET O6 99 1.115 2.283 -1.284 - 3TET C54 100 0.990 2.209 -1.278 - 3TET C55 101 1.150 2.286 -1.040 - 3TET C56 102 1.200 2.351 -0.928 - 3TET C57 103 1.375 2.642 -1.084 - 3TET C58 104 1.332 2.746 -1.173 - 3TET C59 105 1.412 2.862 -1.187 - 3TET C60 106 1.529 2.884 -1.115 - 3TET C61 107 1.561 2.786 -1.019 - 3TET C62 108 1.489 2.668 -1.003 - 3TET C63 109 1.675 2.806 -0.921 - 3TET N3 110 1.674 2.939 -0.870 - 3TET C64 111 1.807 2.764 -0.986 - 3TET C65 112 1.284 2.640 -0.768 - 3TET C66 113 1.329 2.692 -0.646 - 3TET H39 114 1.512 2.432 -0.536 - 3TET H40 115 1.460 2.349 -0.759 - 3TET H41 116 1.252 2.506 -1.281 - 3TET H42 117 0.916 2.256 -1.214 - 3TET H43 118 1.010 2.109 -1.239 - 3TET H44 119 0.952 2.197 -1.380 - 3TET H45 120 1.083 2.201 -1.030 - 3TET H46 121 1.178 2.318 -0.827 - 3TET H47 122 1.238 2.732 -1.227 - 3TET H48 123 1.388 2.934 -1.266 - 3TET H49 124 1.589 2.971 -1.140 - 3TET H50 125 1.529 2.591 -0.938 - 3TET H51 126 1.652 2.736 -0.839 - 3TET H52 127 1.691 3.012 -0.940 - 3TET H53 128 1.841 2.839 -1.060 - 3TET H54 129 1.805 2.667 -1.035 - 3TET H55 130 1.878 2.758 -0.903 - 3TET H56 131 1.215 2.698 -0.829 - 3TET H57 132 1.310 2.796 -0.619 - 4TET C67 133 1.621 2.980 -0.741 - 4TET O7 134 1.569 2.896 -0.668 - 4TET C68 135 1.617 3.124 -0.705 - 4TET C69 136 1.716 3.214 -0.746 - 4TET C70 137 1.703 3.344 -0.700 - 4TET C71 138 1.615 3.385 -0.598 - 4TET C72 139 1.620 3.528 -0.543 - 4TET C73 140 1.602 3.563 -0.404 - 4TET C74 141 1.584 3.702 -0.370 - 4TET C75 142 1.601 3.808 -0.465 - 4TET O8 143 1.576 3.941 -0.442 - 4TET C76 144 1.528 3.981 -0.315 - 4TET C77 145 1.634 3.774 -0.594 - 4TET C78 146 1.637 3.637 -0.634 - 4TET C79 147 1.604 3.465 -0.296 - 4TET C80 148 1.703 3.361 -0.289 - 4TET C81 149 1.700 3.273 -0.184 - 4TET C82 150 1.599 3.273 -0.093 - 4TET C83 151 1.495 3.371 -0.100 - 4TET C84 152 1.499 3.462 -0.204 - 4TET C85 153 1.404 3.384 0.016 - 4TET N4 154 1.469 3.395 0.150 - 4TET C86 155 1.305 3.277 0.016 - 4TET C87 156 1.524 3.292 -0.552 - 4TET C88 157 1.527 3.164 -0.605 - 4TET H58 158 1.791 3.193 -0.822 - 4TET H59 159 1.778 3.413 -0.739 - 4TET H60 160 1.563 3.725 -0.266 - 4TET H61 161 1.429 3.938 -0.298 - 4TET H62 162 1.525 4.090 -0.318 - 4TET H63 163 1.600 3.951 -0.238 - 4TET H64 164 1.652 3.852 -0.668 - 4TET H65 165 1.655 3.616 -0.740 - 4TET H66 166 1.782 3.342 -0.362 - 4TET H67 167 1.779 3.198 -0.182 - 4TET H68 168 1.597 3.197 -0.017 - 4TET H69 169 1.424 3.541 -0.207 - 4TET H70 170 1.342 3.473 -0.004 - 4TET H71 171 1.538 3.326 0.181 - 4TET H72 172 1.265 3.254 -0.083 - 4TET H73 173 1.224 3.303 0.084 - 4TET H74 174 1.350 3.185 0.054 - 4TET H75 175 1.449 3.320 -0.478 - 4TET H76 176 1.453 3.097 -0.561 - 5CAP C89 177 1.213 3.726 0.797 - 5CAP O9 178 1.170 3.591 0.766 - 5CAP H77 179 1.321 3.741 0.804 - 5CAP H78 180 1.169 3.767 0.888 - 5CAP H79 181 1.164 3.784 0.716 - 6CAP C90 182 1.583 3.713 0.414 - 6CAP C91 183 1.547 3.567 0.457 - 6CAP C92 184 1.425 3.565 0.551 - 6CAP C93 185 1.664 3.521 0.545 - 6CAP O10 186 1.540 3.475 0.345 - 6CAP C94 187 1.452 3.491 0.249 - 6CAP O11 188 1.374 3.588 0.228 - 6CAP H80 189 1.643 3.762 0.493 - 6CAP H81 190 1.492 3.769 0.397 - 6CAP H82 191 1.648 3.721 0.327 - 6CAP H83 192 1.401 3.464 0.587 - 6CAP H84 193 1.341 3.608 0.497 - 6CAP H85 194 1.439 3.624 0.641 - 6CAP H86 195 1.648 3.418 0.575 - 6CAP H87 196 1.763 3.524 0.500 - 6CAP H88 197 1.672 3.590 0.630 - 4.31152 4.31152 4.31152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 283200.0 - 197 - 1TET C1 1 1.281 3.190 0.999 - 1TET O1 2 1.366 3.158 1.078 - 1TET C2 3 1.218 3.091 0.910 - 1TET C3 4 1.278 2.960 0.901 - 1TET C4 5 1.233 2.874 0.796 - 1TET C5 6 1.123 2.915 0.712 - 1TET C6 7 1.068 2.822 0.612 - 1TET C7 8 1.056 2.849 0.472 - 1TET C8 9 1.004 2.747 0.389 - 1TET C9 10 0.971 2.621 0.434 - 1TET O2 11 0.933 2.530 0.338 - 1TET C10 12 0.830 2.438 0.367 - 1TET C11 13 0.977 2.597 0.577 - 1TET C12 14 1.028 2.696 0.666 - 1TET C13 15 1.099 2.981 0.413 - 1TET C14 16 1.006 3.045 0.331 - 1TET C15 17 1.038 3.162 0.270 - 1TET C16 18 1.157 3.232 0.302 - 1TET C17 19 1.251 3.167 0.386 - 1TET C18 20 1.222 3.042 0.443 - 1TET C19 21 1.392 3.226 0.413 - 1TET N1 22 1.495 3.144 0.353 - 1TET C20 23 1.422 3.232 0.562 - 1TET C21 24 1.068 3.043 0.724 - 1TET C22 25 1.118 3.136 0.814 - 1TET H1 26 1.349 2.922 0.973 - 1TET H2 27 1.278 2.776 0.788 - 1TET H3 28 0.993 2.761 0.282 - 1TET H4 29 0.870 2.346 0.409 - 1TET H5 30 0.786 2.420 0.268 - 1TET H6 31 0.759 2.484 0.436 - 1TET H7 32 0.937 2.502 0.613 - 1TET H8 33 1.049 2.663 0.766 - 1TET H9 34 0.912 3.003 0.298 - 1TET H10 35 0.961 3.205 0.208 - 1TET H11 36 1.188 3.327 0.260 - 1TET H12 37 1.294 2.996 0.509 - 1TET H13 38 1.396 3.329 0.379 - 1TET H14 39 1.530 3.064 0.407 - 1TET H15 40 1.328 3.253 0.612 - 1TET H16 41 1.498 3.309 0.583 - 1TET H17 42 1.462 3.140 0.605 - 1TET H18 43 0.991 3.080 0.658 - 1TET H19 44 1.084 3.239 0.812 - 2TET C23 45 1.585 3.186 0.258 - 2TET O3 46 1.583 3.297 0.219 - 2TET C24 47 1.686 3.086 0.216 - 2TET C25 48 1.795 3.136 0.141 - 2TET C26 49 1.895 3.040 0.101 - 2TET C27 50 1.891 2.905 0.139 - 2TET C28 51 1.986 2.809 0.085 - 2TET C29 52 1.998 2.782 -0.052 - 2TET C30 53 2.100 2.695 -0.091 - 2TET C31 54 2.179 2.627 -0.000 - 2TET O4 55 2.263 2.527 -0.046 - 2TET C32 56 2.354 2.465 0.047 - 2TET C33 57 2.167 2.660 0.133 - 2TET C34 58 2.070 2.751 0.174 - 2TET C35 59 1.907 2.840 -0.152 - 2TET C36 60 1.966 2.912 -0.261 - 2TET C37 61 1.887 2.967 -0.363 - 2TET C38 62 1.754 2.953 -0.360 - 2TET C39 63 1.688 2.889 -0.256 - 2TET C40 64 1.767 2.829 -0.153 - 2TET C41 65 1.540 2.874 -0.246 - 2TET N2 66 1.494 2.789 -0.355 - 2TET C42 67 1.467 3.008 -0.252 - 2TET C43 68 1.778 2.861 0.206 - 2TET C44 69 1.676 2.945 0.244 - 2TET H20 70 1.814 3.238 0.110 - 2TET H21 71 1.980 3.082 0.049 - 2TET H22 72 2.112 2.671 -0.196 - 2TET H23 73 2.418 2.395 -0.007 - 2TET H24 74 2.302 2.412 0.129 - 2TET H25 75 2.418 2.540 0.092 - 2TET H26 76 2.227 2.616 0.212 - 2TET H27 77 2.058 2.776 0.279 - 2TET H28 78 2.073 2.925 -0.274 - 2TET H29 79 1.934 3.019 -0.446 - 2TET H30 80 1.693 3.006 -0.433 - 2TET H31 81 1.723 2.769 -0.073 - 2TET H32 82 1.518 2.821 -0.154 - 2TET H33 83 1.523 2.810 -0.450 - 2TET H34 84 1.489 3.070 -0.338 - 2TET H35 85 1.487 3.060 -0.157 - 2TET H36 86 1.359 2.987 -0.252 - 2TET H37 87 1.770 2.754 0.226 - 2TET H38 88 1.590 2.906 0.297 - 3TET C45 89 1.421 2.675 -0.344 - 3TET O5 90 1.416 2.617 -0.239 - 3TET C46 91 1.370 2.606 -0.461 - 3TET C47 92 1.382 2.469 -0.475 - 3TET C48 93 1.327 2.411 -0.589 - 3TET C49 94 1.270 2.482 -0.688 - 3TET C50 95 1.224 2.413 -0.815 - 3TET C51 96 1.252 2.462 -0.943 - 3TET C52 97 1.185 2.401 -1.055 - 3TET C53 98 1.106 2.291 -1.039 - 3TET O6 99 1.038 2.223 -1.136 - 3TET C54 100 1.057 2.269 -1.269 - 3TET C55 101 1.087 2.231 -0.914 - 3TET C56 102 1.138 2.300 -0.802 - 3TET C57 103 1.332 2.586 -0.972 - 3TET C58 104 1.286 2.673 -1.071 - 3TET C59 105 1.365 2.778 -1.111 - 3TET C60 106 1.486 2.804 -1.051 - 3TET C61 107 1.529 2.726 -0.945 - 3TET C62 108 1.450 2.615 -0.911 - 3TET C63 109 1.663 2.758 -0.880 - 3TET N3 110 1.654 2.898 -0.835 - 3TET C64 111 1.770 2.742 -0.990 - 3TET C65 112 1.246 2.617 -0.669 - 3TET C66 113 1.305 2.681 -0.560 - 3TET H39 114 1.430 2.407 -0.401 - 3TET H40 115 1.343 2.307 -0.616 - 3TET H41 116 1.199 2.440 -1.154 - 3TET H42 117 0.997 2.200 -1.330 - 3TET H43 118 1.161 2.273 -1.301 - 3TET H44 119 1.021 2.372 -1.281 - 3TET H45 120 1.026 2.143 -0.895 - 3TET H46 121 1.120 2.263 -0.702 - 3TET H47 122 1.194 2.668 -1.129 - 3TET H48 123 1.335 2.846 -1.190 - 3TET H49 124 1.544 2.884 -1.097 - 3TET H50 125 1.495 2.541 -0.845 - 3TET H51 126 1.687 2.686 -0.801 - 3TET H52 127 1.671 2.968 -0.906 - 3TET H53 128 1.870 2.763 -0.949 - 3TET H54 129 1.759 2.798 -1.084 - 3TET H55 130 1.775 2.637 -1.019 - 3TET H56 131 1.201 2.673 -0.750 - 3TET H57 132 1.290 2.787 -0.538 - 4TET C67 133 1.596 2.946 -0.719 - 4TET O7 134 1.558 2.861 -0.640 - 4TET C68 135 1.605 3.091 -0.687 - 4TET C69 136 1.709 3.170 -0.742 - 4TET C70 137 1.726 3.306 -0.706 - 4TET C71 138 1.629 3.361 -0.620 - 4TET C72 139 1.637 3.505 -0.588 - 4TET C73 140 1.615 3.564 -0.460 - 4TET C74 141 1.636 3.699 -0.436 - 4TET C75 142 1.674 3.784 -0.542 - 4TET O8 143 1.705 3.911 -0.502 - 4TET C76 144 1.769 4.006 -0.592 - 4TET C77 145 1.684 3.731 -0.673 - 4TET C78 146 1.675 3.590 -0.695 - 4TET C79 147 1.595 3.480 -0.344 - 4TET C80 148 1.696 3.384 -0.308 - 4TET C81 149 1.667 3.294 -0.205 - 4TET C82 150 1.556 3.309 -0.125 - 4TET C83 151 1.469 3.416 -0.150 - 4TET C84 152 1.489 3.496 -0.259 - 4TET C85 153 1.350 3.431 -0.057 - 4TET N4 154 1.388 3.449 0.081 - 4TET C86 155 1.258 3.307 -0.062 - 4TET C87 156 1.522 3.288 -0.569 - 4TET C88 157 1.514 3.157 -0.601 - 4TET H58 158 1.783 3.122 -0.804 - 4TET H59 159 1.820 3.355 -0.731 - 4TET H60 160 1.640 3.737 -0.335 - 4TET H61 161 1.785 4.099 -0.537 - 4TET H62 162 1.705 4.023 -0.678 - 4TET H63 163 1.869 3.971 -0.619 - 4TET H64 164 1.716 3.790 -0.757 - 4TET H65 165 1.682 3.552 -0.796 - 4TET H66 166 1.790 3.371 -0.360 - 4TET H67 167 1.727 3.207 -0.179 - 4TET H68 168 1.538 3.235 -0.047 - 4TET H69 169 1.414 3.571 -0.284 - 4TET H70 170 1.294 3.518 -0.095 - 4TET H71 171 1.419 3.366 0.130 - 4TET H72 172 1.224 3.298 -0.165 - 4TET H73 173 1.172 3.321 0.005 - 4TET H74 174 1.313 3.216 -0.039 - 4TET H75 175 1.456 3.330 -0.495 - 4TET H76 176 1.432 3.103 -0.556 - 5CAP C89 177 1.274 3.408 1.087 - 5CAP O9 178 1.221 3.309 0.995 - 5CAP H77 179 1.236 3.508 1.061 - 5CAP H78 180 1.383 3.409 1.086 - 5CAP H79 181 1.242 3.385 1.189 - 6CAP C90 182 1.488 3.797 0.323 - 6CAP C91 183 1.413 3.676 0.383 - 6CAP C92 184 1.268 3.716 0.408 - 6CAP C93 185 1.480 3.641 0.515 - 6CAP O10 186 1.417 3.561 0.287 - 6CAP C94 187 1.380 3.570 0.156 - 6CAP O11 188 1.327 3.662 0.097 - 6CAP H80 189 1.474 3.881 0.392 - 6CAP H81 190 1.439 3.829 0.231 - 6CAP H82 191 1.592 3.770 0.303 - 6CAP H83 192 1.208 3.629 0.436 - 6CAP H84 193 1.223 3.765 0.322 - 6CAP H85 194 1.267 3.789 0.490 - 6CAP H86 195 1.469 3.717 0.592 - 6CAP H87 196 1.448 3.545 0.556 - 6CAP H88 197 1.585 3.625 0.492 - 4.30139 4.30139 4.30139 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 283400.0 - 197 - 1TET C1 1 1.258 3.123 1.091 - 1TET O1 2 1.322 3.047 1.163 - 1TET C2 3 1.185 3.064 0.972 - 1TET C3 4 1.188 2.924 0.949 - 1TET C4 5 1.107 2.862 0.850 - 1TET C5 6 1.044 2.937 0.756 - 1TET C6 7 0.968 2.872 0.651 - 1TET C7 8 0.966 2.911 0.514 - 1TET C8 9 0.883 2.844 0.427 - 1TET C9 10 0.802 2.736 0.463 - 1TET O2 11 0.710 2.668 0.382 - 1TET C10 12 0.696 2.730 0.249 - 1TET C11 13 0.802 2.696 0.598 - 1TET C12 14 0.886 2.763 0.683 - 1TET C13 15 1.045 3.026 0.461 - 1TET C14 16 0.982 3.118 0.373 - 1TET C15 17 1.051 3.227 0.321 - 1TET C16 18 1.180 3.243 0.359 - 1TET C17 19 1.251 3.153 0.441 - 1TET C18 20 1.178 3.043 0.493 - 1TET C19 21 1.393 3.183 0.486 - 1TET N1 22 1.491 3.104 0.407 - 1TET C20 23 1.418 3.154 0.637 - 1TET C21 24 1.047 3.074 0.771 - 1TET C22 25 1.109 3.137 0.882 - 1TET H1 26 1.236 2.857 1.020 - 1TET H2 27 1.102 2.753 0.845 - 1TET H3 28 0.883 2.882 0.325 - 1TET H4 29 0.656 2.830 0.257 - 1TET H5 30 0.620 2.672 0.196 - 1TET H6 31 0.787 2.731 0.190 - 1TET H7 32 0.736 2.619 0.638 - 1TET H8 33 0.886 2.722 0.783 - 1TET H9 34 0.877 3.112 0.344 - 1TET H10 35 1.007 3.298 0.252 - 1TET H11 36 1.239 3.321 0.311 - 1TET H12 37 1.224 2.966 0.555 - 1TET H13 38 1.416 3.290 0.479 - 1TET H14 39 1.492 3.002 0.420 - 1TET H15 40 1.347 3.215 0.695 - 1TET H16 41 1.521 3.176 0.663 - 1TET H17 42 1.395 3.047 0.646 - 1TET H18 43 0.994 3.140 0.703 - 1TET H19 44 1.096 3.245 0.888 - 2TET C23 45 1.586 3.160 0.320 - 2TET O3 46 1.572 3.270 0.281 - 2TET C24 47 1.687 3.068 0.255 - 2TET C25 48 1.766 3.122 0.153 - 2TET C26 49 1.865 3.050 0.091 - 2TET C27 50 1.884 2.912 0.121 - 2TET C28 51 1.998 2.840 0.053 - 2TET C29 52 2.019 2.836 -0.087 - 2TET C30 53 2.135 2.773 -0.137 - 2TET C31 54 2.227 2.703 -0.056 - 2TET O4 55 2.332 2.627 -0.107 - 2TET C32 56 2.333 2.594 -0.245 - 2TET C33 57 2.199 2.703 0.085 - 2TET C34 58 2.084 2.758 0.133 - 2TET C35 59 1.921 2.893 -0.182 - 2TET C36 60 1.966 2.976 -0.281 - 2TET C37 61 1.881 3.024 -0.380 - 2TET C38 62 1.753 2.979 -0.383 - 2TET C39 63 1.700 2.890 -0.287 - 2TET C40 64 1.788 2.850 -0.183 - 2TET C41 65 1.563 2.827 -0.306 - 2TET N2 66 1.548 2.758 -0.432 - 2TET C42 67 1.455 2.934 -0.309 - 2TET C43 68 1.803 2.857 0.221 - 2TET C44 69 1.705 2.929 0.284 - 2TET H20 70 1.748 3.219 0.109 - 2TET H21 71 1.930 3.095 0.015 - 2TET H22 72 2.158 2.766 -0.242 - 2TET H23 73 2.419 2.531 -0.269 - 2TET H24 74 2.333 2.682 -0.310 - 2TET H25 75 2.241 2.536 -0.261 - 2TET H26 76 2.264 2.651 0.152 - 2TET H27 77 2.073 2.764 0.241 - 2TET H28 78 2.070 3.005 -0.274 - 2TET H29 79 1.920 3.096 -0.451 - 2TET H30 80 1.696 3.002 -0.472 - 2TET H31 81 1.753 2.777 -0.111 - 2TET H32 82 1.547 2.758 -0.223 - 2TET H33 83 1.516 2.817 -0.509 - 2TET H34 84 1.478 3.015 -0.378 - 2TET H35 85 1.453 2.980 -0.209 - 2TET H36 86 1.356 2.893 -0.332 - 2TET H37 87 1.811 2.752 0.244 - 2TET H38 88 1.649 2.874 0.359 - 3TET C45 89 1.550 2.619 -0.447 - 3TET O5 90 1.608 2.550 -0.364 - 3TET C46 91 1.474 2.549 -0.558 - 3TET C47 92 1.498 2.415 -0.586 - 3TET C48 93 1.438 2.358 -0.706 - 3TET C49 94 1.341 2.432 -0.778 - 3TET C50 95 1.275 2.377 -0.904 - 3TET C51 96 1.255 2.446 -1.028 - 3TET C52 97 1.195 2.382 -1.136 - 3TET C53 98 1.145 2.246 -1.124 - 3TET O6 99 1.082 2.197 -1.232 - 3TET C54 100 1.037 2.062 -1.231 - 3TET C55 101 1.174 2.172 -1.005 - 3TET C56 102 1.228 2.240 -0.901 - 3TET C57 103 1.307 2.585 -1.043 - 3TET C58 104 1.234 2.679 -1.107 - 3TET C59 105 1.271 2.816 -1.114 - 3TET C60 106 1.391 2.860 -1.053 - 3TET C61 107 1.470 2.760 -0.993 - 3TET C62 108 1.429 2.623 -0.992 - 3TET C63 109 1.605 2.787 -0.927 - 3TET N3 110 1.616 2.930 -0.887 - 3TET C64 111 1.723 2.752 -1.018 - 3TET C65 112 1.307 2.554 -0.732 - 3TET C66 113 1.370 2.617 -0.623 - 3TET H39 114 1.573 2.360 -0.531 - 3TET H40 115 1.470 2.262 -0.744 - 3TET H41 116 1.176 2.436 -1.228 - 3TET H42 117 1.116 1.987 -1.245 - 3TET H43 118 0.963 2.048 -1.309 - 3TET H44 119 0.984 2.032 -1.141 - 3TET H45 120 1.133 2.074 -0.991 - 3TET H46 121 1.247 2.187 -0.809 - 3TET H47 122 1.147 2.653 -1.166 - 3TET H48 123 1.222 2.896 -1.170 - 3TET H49 124 1.421 2.964 -1.062 - 3TET H50 125 1.493 2.556 -0.936 - 3TET H51 126 1.603 2.724 -0.838 - 3TET H52 127 1.687 2.983 -0.938 - 3TET H53 128 1.817 2.784 -0.972 - 3TET H54 129 1.701 2.811 -1.108 - 3TET H55 130 1.728 2.648 -1.051 - 3TET H56 131 1.229 2.611 -0.781 - 3TET H57 132 1.350 2.716 -0.582 - 4TET C67 133 1.574 2.968 -0.763 - 4TET O7 134 1.504 2.893 -0.696 - 4TET C68 135 1.592 3.100 -0.715 - 4TET C69 136 1.724 3.158 -0.730 - 4TET C70 137 1.742 3.290 -0.672 - 4TET C71 138 1.645 3.359 -0.601 - 4TET C72 139 1.679 3.494 -0.559 - 4TET C73 140 1.671 3.539 -0.421 - 4TET C74 141 1.710 3.669 -0.388 - 4TET C75 142 1.747 3.760 -0.489 - 4TET O8 143 1.775 3.887 -0.445 - 4TET C76 144 1.862 3.979 -0.526 - 4TET C77 145 1.758 3.719 -0.624 - 4TET C78 146 1.720 3.591 -0.658 - 4TET C79 147 1.624 3.462 -0.306 - 4TET C80 148 1.684 3.331 -0.288 - 4TET C81 149 1.654 3.254 -0.174 - 4TET C82 150 1.561 3.306 -0.088 - 4TET C83 151 1.499 3.435 -0.105 - 4TET C84 152 1.531 3.510 -0.217 - 4TET C85 153 1.383 3.468 -0.013 - 4TET N4 154 1.437 3.475 0.120 - 4TET C86 155 1.271 3.361 -0.012 - 4TET C87 156 1.521 3.298 -0.581 - 4TET C88 157 1.497 3.170 -0.636 - 4TET H58 158 1.803 3.113 -0.791 - 4TET H59 159 1.843 3.326 -0.692 - 4TET H60 160 1.716 3.696 -0.283 - 4TET H61 161 1.927 3.924 -0.592 - 4TET H62 162 1.925 4.037 -0.458 - 4TET H63 163 1.806 4.055 -0.581 - 4TET H64 164 1.785 3.789 -0.702 - 4TET H65 165 1.737 3.558 -0.760 - 4TET H66 166 1.755 3.282 -0.355 - 4TET H67 167 1.705 3.161 -0.148 - 4TET H68 168 1.527 3.246 -0.004 - 4TET H69 169 1.493 3.610 -0.227 - 4TET H70 170 1.342 3.564 -0.043 - 4TET H71 171 1.508 3.407 0.148 - 4TET H72 172 1.229 3.346 -0.111 - 4TET H73 173 1.195 3.404 0.054 - 4TET H74 174 1.301 3.266 0.031 - 4TET H75 175 1.441 3.353 -0.533 - 4TET H76 176 1.397 3.130 -0.618 - 5CAP C89 177 1.313 3.319 1.212 - 5CAP O9 178 1.233 3.256 1.109 - 5CAP H77 179 1.271 3.417 1.239 - 5CAP H78 180 1.419 3.329 1.185 - 5CAP H79 181 1.313 3.272 1.310 - 6CAP C90 182 1.519 3.779 0.427 - 6CAP C91 183 1.450 3.647 0.449 - 6CAP C92 184 1.301 3.660 0.493 - 6CAP C93 185 1.519 3.579 0.565 - 6CAP O10 186 1.465 3.553 0.335 - 6CAP C94 187 1.406 3.571 0.216 - 6CAP O11 188 1.326 3.668 0.191 - 6CAP H80 189 1.525 3.844 0.514 - 6CAP H81 190 1.465 3.838 0.351 - 6CAP H82 191 1.622 3.760 0.396 - 6CAP H83 192 1.261 3.743 0.433 - 6CAP H84 193 1.283 3.679 0.599 - 6CAP H85 194 1.250 3.570 0.458 - 6CAP H86 195 1.521 3.647 0.650 - 6CAP H87 196 1.456 3.494 0.591 - 6CAP H88 197 1.615 3.535 0.541 - 4.31158 4.31158 4.31158 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 283600.0 - 197 - 1TET C1 1 1.464 3.135 1.044 - 1TET O1 2 1.566 3.080 1.074 - 1TET C2 3 1.375 3.063 0.957 - 1TET C3 4 1.396 2.927 0.933 - 1TET C4 5 1.305 2.854 0.848 - 1TET C5 6 1.191 2.917 0.788 - 1TET C6 7 1.104 2.846 0.693 - 1TET C7 8 1.055 2.894 0.571 - 1TET C8 9 0.965 2.815 0.495 - 1TET C9 10 0.932 2.684 0.534 - 1TET O2 11 0.852 2.599 0.456 - 1TET C10 12 0.852 2.620 0.313 - 1TET C11 13 0.972 2.641 0.663 - 1TET C12 14 1.050 2.722 0.741 - 1TET C13 15 1.093 3.021 0.508 - 1TET C14 16 0.995 3.105 0.442 - 1TET C15 17 1.033 3.224 0.379 - 1TET C16 18 1.167 3.262 0.375 - 1TET C17 19 1.265 3.184 0.433 - 1TET C18 20 1.228 3.062 0.499 - 1TET C19 21 1.408 3.237 0.439 - 1TET N1 22 1.504 3.148 0.375 - 1TET C20 23 1.461 3.250 0.580 - 1TET C21 24 1.181 3.058 0.806 - 1TET C22 25 1.267 3.125 0.892 - 1TET H1 26 1.478 2.872 0.979 - 1TET H2 27 1.325 2.749 0.836 - 1TET H3 28 0.941 2.857 0.397 - 1TET H4 29 0.786 2.544 0.268 - 1TET H5 30 0.950 2.596 0.271 - 1TET H6 31 0.814 2.717 0.278 - 1TET H7 32 0.947 2.541 0.699 - 1TET H8 33 1.088 2.688 0.836 - 1TET H9 34 0.889 3.085 0.437 - 1TET H10 35 0.960 3.280 0.323 - 1TET H11 36 1.197 3.356 0.328 - 1TET H12 37 1.300 2.989 0.536 - 1TET H13 38 1.411 3.335 0.389 - 1TET H14 39 1.519 3.056 0.418 - 1TET H15 40 1.387 3.289 0.651 - 1TET H16 41 1.542 3.323 0.571 - 1TET H17 42 1.489 3.151 0.616 - 1TET H18 43 1.108 3.121 0.757 - 1TET H19 44 1.250 3.231 0.913 - 2TET C23 45 1.580 3.174 0.260 - 2TET O3 46 1.570 3.287 0.207 - 2TET C24 47 1.677 3.075 0.212 - 2TET C25 48 1.764 3.100 0.109 - 2TET C26 49 1.861 3.007 0.064 - 2TET C27 50 1.858 2.879 0.119 - 2TET C28 51 1.952 2.775 0.077 - 2TET C29 52 1.973 2.739 -0.055 - 2TET C30 53 2.064 2.641 -0.083 - 2TET C31 54 2.131 2.566 0.009 - 2TET O4 55 2.225 2.467 -0.025 - 2TET C32 56 2.196 2.386 -0.140 - 2TET C33 57 2.109 2.600 0.138 - 2TET C34 58 2.022 2.706 0.172 - 2TET C35 59 1.899 2.802 -0.168 - 2TET C36 60 1.969 2.847 -0.284 - 2TET C37 61 1.908 2.904 -0.394 - 2TET C38 62 1.768 2.907 -0.391 - 2TET C39 63 1.690 2.874 -0.281 - 2TET C40 64 1.759 2.824 -0.165 - 2TET C41 65 1.543 2.872 -0.275 - 2TET N2 66 1.491 2.788 -0.377 - 2TET C42 67 1.489 3.018 -0.284 - 2TET C43 68 1.770 2.852 0.226 - 2TET C44 69 1.680 2.945 0.266 - 2TET H20 70 1.756 3.189 0.048 - 2TET H21 71 1.926 3.026 -0.021 - 2TET H22 72 2.068 2.619 -0.189 - 2TET H23 73 2.275 2.311 -0.153 - 2TET H24 74 2.191 2.435 -0.238 - 2TET H25 75 2.104 2.335 -0.115 - 2TET H26 76 2.171 2.554 0.215 - 2TET H27 77 2.004 2.734 0.275 - 2TET H28 78 2.077 2.845 -0.290 - 2TET H29 79 1.961 2.938 -0.483 - 2TET H30 80 1.721 2.952 -0.477 - 2TET H31 81 1.713 2.797 -0.072 - 2TET H32 82 1.515 2.834 -0.177 - 2TET H33 83 1.510 2.819 -0.473 - 2TET H34 84 1.526 3.056 -0.379 - 2TET H35 85 1.543 3.072 -0.205 - 2TET H36 86 1.380 3.017 -0.274 - 2TET H37 87 1.760 2.751 0.266 - 2TET H38 88 1.611 2.919 0.345 - 3TET C45 89 1.448 2.655 -0.377 - 3TET O5 90 1.476 2.594 -0.275 - 3TET C46 91 1.405 2.577 -0.494 - 3TET C47 92 1.437 2.442 -0.517 - 3TET C48 93 1.399 2.384 -0.633 - 3TET C49 94 1.317 2.451 -0.726 - 3TET C50 95 1.280 2.380 -0.851 - 3TET C51 96 1.284 2.442 -0.978 - 3TET C52 97 1.240 2.370 -1.093 - 3TET C53 98 1.208 2.233 -1.081 - 3TET O6 99 1.183 2.147 -1.186 - 3TET C54 100 1.123 2.201 -1.311 - 3TET C55 101 1.208 2.169 -0.958 - 3TET C56 102 1.251 2.243 -0.845 - 3TET C57 103 1.337 2.577 -0.999 - 3TET C58 104 1.257 2.673 -1.071 - 3TET C59 105 1.315 2.794 -1.095 - 3TET C60 106 1.441 2.827 -1.039 - 3TET C61 107 1.511 2.738 -0.963 - 3TET C62 108 1.459 2.611 -0.944 - 3TET C63 109 1.644 2.779 -0.896 - 3TET N3 110 1.637 2.915 -0.844 - 3TET C64 111 1.767 2.778 -0.990 - 3TET C65 112 1.270 2.581 -0.698 - 3TET C66 113 1.311 2.640 -0.579 - 3TET H39 114 1.505 2.395 -0.446 - 3TET H40 115 1.425 2.279 -0.648 - 3TET H41 116 1.245 2.411 -1.193 - 3TET H42 117 1.070 2.122 -1.365 - 3TET H43 118 1.201 2.222 -1.385 - 3TET H44 119 1.059 2.284 -1.284 - 3TET H45 120 1.186 2.063 -0.951 - 3TET H46 121 1.257 2.186 -0.754 - 3TET H47 122 1.164 2.641 -1.117 - 3TET H48 123 1.266 2.873 -1.152 - 3TET H49 124 1.471 2.931 -1.053 - 3TET H50 125 1.517 2.537 -0.890 - 3TET H51 126 1.659 2.710 -0.812 - 3TET H52 127 1.636 2.989 -0.914 - 3TET H53 128 1.861 2.802 -0.938 - 3TET H54 129 1.743 2.847 -1.071 - 3TET H55 130 1.784 2.681 -1.038 - 3TET H56 131 1.213 2.632 -0.774 - 3TET H57 132 1.268 2.740 -0.568 - 4TET C67 133 1.578 2.959 -0.726 - 4TET O7 134 1.552 2.872 -0.644 - 4TET C68 135 1.560 3.101 -0.696 - 4TET C69 136 1.644 3.200 -0.757 - 4TET C70 137 1.629 3.336 -0.738 - 4TET C71 138 1.518 3.382 -0.667 - 4TET C72 139 1.492 3.526 -0.646 - 4TET C73 140 1.493 3.587 -0.519 - 4TET C74 141 1.465 3.725 -0.511 - 4TET C75 142 1.443 3.804 -0.622 - 4TET O8 143 1.408 3.934 -0.614 - 4TET C76 144 1.313 3.964 -0.509 - 4TET C77 145 1.447 3.741 -0.739 - 4TET C78 146 1.479 3.610 -0.757 - 4TET C79 147 1.533 3.522 -0.390 - 4TET C80 148 1.644 3.432 -0.386 - 4TET C81 149 1.683 3.367 -0.268 - 4TET C82 150 1.605 3.387 -0.152 - 4TET C83 151 1.490 3.476 -0.153 - 4TET C84 152 1.456 3.535 -0.275 - 4TET C85 153 1.405 3.481 -0.032 - 4TET N4 154 1.493 3.521 0.080 - 4TET C86 155 1.335 3.350 0.002 - 4TET C87 156 1.426 3.288 -0.606 - 4TET C88 157 1.447 3.149 -0.619 - 4TET H58 158 1.722 3.163 -0.822 - 4TET H59 159 1.693 3.401 -0.798 - 4TET H60 160 1.472 3.765 -0.410 - 4TET H61 161 1.281 4.067 -0.528 - 4TET H62 162 1.363 3.954 -0.412 - 4TET H63 163 1.230 3.893 -0.513 - 4TET H64 164 1.439 3.801 -0.830 - 4TET H65 165 1.502 3.568 -0.854 - 4TET H66 166 1.699 3.427 -0.478 - 4TET H67 167 1.757 3.288 -0.260 - 4TET H68 168 1.633 3.339 -0.061 - 4TET H69 169 1.364 3.591 -0.283 - 4TET H70 170 1.328 3.557 -0.048 - 4TET H71 171 1.550 3.447 0.121 - 4TET H72 172 1.395 3.259 -0.000 - 4TET H73 173 1.259 3.333 -0.075 - 4TET H74 174 1.282 3.359 0.097 - 4TET H75 175 1.339 3.315 -0.547 - 4TET H76 176 1.375 3.073 -0.588 - 5CAP C89 177 1.499 3.307 1.193 - 5CAP O9 178 1.426 3.253 1.082 - 5CAP H77 179 1.596 3.334 1.150 - 5CAP H78 180 1.509 3.247 1.284 - 5CAP H79 181 1.460 3.402 1.233 - 6CAP C90 182 1.513 3.848 0.371 - 6CAP C91 183 1.496 3.694 0.397 - 6CAP C92 184 1.364 3.650 0.457 - 6CAP C93 185 1.602 3.659 0.500 - 6CAP O10 186 1.534 3.610 0.286 - 6CAP C94 187 1.463 3.613 0.175 - 6CAP O11 188 1.377 3.695 0.140 - 6CAP H80 189 1.439 3.884 0.299 - 6CAP H81 190 1.614 3.862 0.331 - 6CAP H82 191 1.506 3.906 0.464 - 6CAP H83 192 1.281 3.666 0.388 - 6CAP H84 193 1.346 3.705 0.550 - 6CAP H85 194 1.378 3.543 0.476 - 6CAP H86 195 1.584 3.703 0.599 - 6CAP H87 196 1.608 3.552 0.525 - 6CAP H88 197 1.699 3.692 0.462 - 4.31357 4.31357 4.31357 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284200.0 - 197 - 1TET C1 1 1.313 3.054 0.990 - 1TET O1 2 1.405 2.994 1.048 - 1TET C2 3 1.264 2.998 0.874 - 1TET C3 4 1.318 2.881 0.819 - 1TET C4 5 1.260 2.821 0.707 - 1TET C5 6 1.158 2.882 0.639 - 1TET C6 7 1.105 2.834 0.510 - 1TET C7 8 1.090 2.907 0.391 - 1TET C8 9 1.046 2.839 0.279 - 1TET C9 10 1.002 2.709 0.278 - 1TET O2 11 0.964 2.650 0.165 - 1TET C10 12 0.863 2.548 0.165 - 1TET C11 13 1.006 2.638 0.402 - 1TET C12 14 1.059 2.698 0.514 - 1TET C13 15 1.126 3.046 0.379 - 1TET C14 16 1.038 3.144 0.323 - 1TET C15 17 1.078 3.277 0.311 - 1TET C16 18 1.201 3.318 0.355 - 1TET C17 19 1.285 3.227 0.421 - 1TET C18 20 1.250 3.091 0.425 - 1TET C19 21 1.420 3.270 0.465 - 1TET N1 22 1.526 3.188 0.399 - 1TET C20 23 1.429 3.259 0.619 - 1TET C21 24 1.108 2.996 0.689 - 1TET C22 25 1.153 3.050 0.807 - 1TET H1 26 1.401 2.833 0.870 - 1TET H2 27 1.313 2.736 0.666 - 1TET H3 28 1.031 2.891 0.184 - 1TET H4 29 0.808 2.548 0.260 - 1TET H5 30 0.910 2.451 0.154 - 1TET H6 31 0.799 2.558 0.077 - 1TET H7 32 0.965 2.537 0.398 - 1TET H8 33 1.070 2.646 0.609 - 1TET H9 34 0.942 3.106 0.291 - 1TET H10 35 1.003 3.343 0.269 - 1TET H11 36 1.233 3.421 0.335 - 1TET H12 37 1.321 3.018 0.463 - 1TET H13 38 1.436 3.375 0.436 - 1TET H14 39 1.529 3.092 0.431 - 1TET H15 40 1.349 3.315 0.667 - 1TET H16 41 1.527 3.297 0.652 - 1TET H17 42 1.423 3.154 0.648 - 1TET H18 43 1.026 3.057 0.652 - 1TET H19 44 1.121 3.148 0.843 - 2TET C23 45 1.617 3.222 0.301 - 2TET O3 46 1.604 3.340 0.263 - 2TET C24 47 1.715 3.131 0.249 - 2TET C25 48 1.806 3.164 0.150 - 2TET C26 49 1.904 3.079 0.107 - 2TET C27 50 1.902 2.943 0.145 - 2TET C28 51 1.990 2.843 0.084 - 2TET C29 52 2.008 2.830 -0.058 - 2TET C30 53 2.117 2.759 -0.103 - 2TET C31 54 2.205 2.691 -0.019 - 2TET O4 55 2.300 2.618 -0.080 - 2TET C32 56 2.403 2.559 -0.004 - 2TET C33 57 2.183 2.690 0.119 - 2TET C34 58 2.078 2.769 0.169 - 2TET C35 59 1.905 2.885 -0.147 - 2TET C36 60 1.947 2.975 -0.247 - 2TET C37 61 1.859 3.032 -0.341 - 2TET C38 62 1.724 2.981 -0.342 - 2TET C39 63 1.680 2.886 -0.241 - 2TET C40 64 1.774 2.838 -0.149 - 2TET C41 65 1.536 2.835 -0.230 - 2TET N2 66 1.500 2.755 -0.342 - 2TET C42 67 1.435 2.949 -0.216 - 2TET C43 68 1.805 2.903 0.239 - 2TET C44 69 1.719 2.997 0.294 - 2TET H20 70 1.808 3.264 0.111 - 2TET H21 71 1.984 3.108 0.040 - 2TET H22 72 2.130 2.745 -0.210 - 2TET H23 73 2.479 2.516 -0.070 - 2TET H24 74 2.370 2.469 0.049 - 2TET H25 75 2.441 2.636 0.064 - 2TET H26 76 2.252 2.641 0.187 - 2TET H27 77 2.067 2.782 0.276 - 2TET H28 78 2.050 3.011 -0.241 - 2TET H29 79 1.891 3.107 -0.413 - 2TET H30 80 1.650 3.027 -0.407 - 2TET H31 81 1.748 2.769 -0.068 - 2TET H32 82 1.529 2.775 -0.139 - 2TET H33 83 1.499 2.792 -0.437 - 2TET H34 84 1.438 3.018 -0.301 - 2TET H35 85 1.459 3.008 -0.128 - 2TET H36 86 1.333 2.911 -0.216 - 2TET H37 87 1.802 2.801 0.274 - 2TET H38 88 1.653 2.962 0.373 - 3TET C45 89 1.449 2.629 -0.333 - 3TET O5 90 1.478 2.564 -0.233 - 3TET C46 91 1.386 2.563 -0.444 - 3TET C47 92 1.410 2.427 -0.472 - 3TET C48 93 1.360 2.372 -0.591 - 3TET C49 94 1.280 2.444 -0.678 - 3TET C50 95 1.229 2.374 -0.798 - 3TET C51 96 1.236 2.430 -0.929 - 3TET C52 97 1.186 2.351 -1.037 - 3TET C53 98 1.126 2.228 -1.008 - 3TET O6 99 1.071 2.153 -1.107 - 3TET C54 100 1.135 2.162 -1.235 - 3TET C55 101 1.122 2.179 -0.879 - 3TET C56 102 1.170 2.249 -0.777 - 3TET C57 103 1.288 2.563 -0.965 - 3TET C58 104 1.230 2.643 -1.064 - 3TET C59 105 1.289 2.762 -1.103 - 3TET C60 106 1.407 2.807 -1.040 - 3TET C61 107 1.473 2.726 -0.950 - 3TET C62 108 1.405 2.608 -0.914 - 3TET C63 109 1.610 2.754 -0.886 - 3TET N3 110 1.625 2.887 -0.834 - 3TET C64 111 1.717 2.725 -0.998 - 3TET C65 112 1.250 2.576 -0.647 - 3TET C66 113 1.302 2.637 -0.531 - 3TET H39 114 1.473 2.364 -0.411 - 3TET H40 115 1.393 2.271 -0.615 - 3TET H41 116 1.191 2.382 -1.141 - 3TET H42 117 1.096 2.088 -1.305 - 3TET H43 118 1.239 2.130 -1.234 - 3TET H44 119 1.131 2.264 -1.277 - 3TET H45 120 1.071 2.086 -0.858 - 3TET H46 121 1.164 2.216 -0.674 - 3TET H47 122 1.133 2.616 -1.102 - 3TET H48 123 1.242 2.822 -1.180 - 3TET H49 124 1.452 2.901 -1.070 - 3TET H50 125 1.458 2.545 -0.843 - 3TET H51 126 1.626 2.671 -0.815 - 3TET H52 127 1.654 2.954 -0.905 - 3TET H53 128 1.817 2.723 -0.954 - 3TET H54 129 1.698 2.798 -1.078 - 3TET H55 130 1.694 2.628 -1.044 - 3TET H56 131 1.181 2.637 -0.704 - 3TET H57 132 1.272 2.739 -0.511 - 4TET C67 133 1.583 2.935 -0.712 - 4TET O7 134 1.538 2.844 -0.638 - 4TET C68 135 1.597 3.074 -0.672 - 4TET C69 136 1.706 3.152 -0.718 - 4TET C70 137 1.711 3.286 -0.684 - 4TET C71 138 1.618 3.352 -0.599 - 4TET C72 139 1.627 3.488 -0.563 - 4TET C73 140 1.607 3.541 -0.429 - 4TET C74 141 1.609 3.680 -0.407 - 4TET C75 142 1.635 3.769 -0.509 - 4TET O8 143 1.645 3.903 -0.475 - 4TET C76 144 1.631 3.998 -0.583 - 4TET C77 145 1.652 3.718 -0.638 - 4TET C78 146 1.650 3.584 -0.669 - 4TET C79 147 1.597 3.459 -0.314 - 4TET C80 148 1.700 3.367 -0.281 - 4TET C81 149 1.690 3.282 -0.164 - 4TET C82 150 1.582 3.301 -0.079 - 4TET C83 151 1.480 3.396 -0.109 - 4TET C84 152 1.490 3.475 -0.226 - 4TET C85 153 1.356 3.405 -0.023 - 4TET N4 154 1.401 3.476 0.101 - 4TET C86 155 1.290 3.274 0.007 - 4TET C87 156 1.514 3.273 -0.548 - 4TET C88 157 1.501 3.143 -0.587 - 4TET H58 158 1.765 3.104 -0.796 - 4TET H59 159 1.791 3.345 -0.728 - 4TET H60 160 1.613 3.701 -0.301 - 4TET H61 161 1.565 3.956 -0.660 - 4TET H62 162 1.727 4.015 -0.630 - 4TET H63 163 1.587 4.093 -0.553 - 4TET H64 164 1.670 3.783 -0.724 - 4TET H65 165 1.659 3.542 -0.768 - 4TET H66 166 1.790 3.359 -0.343 - 4TET H67 167 1.767 3.208 -0.146 - 4TET H68 168 1.582 3.247 0.016 - 4TET H69 169 1.418 3.550 -0.251 - 4TET H70 170 1.284 3.471 -0.074 - 4TET H71 171 1.490 3.447 0.141 - 4TET H72 172 1.353 3.209 0.069 - 4TET H73 173 1.283 3.212 -0.083 - 4TET H74 174 1.195 3.295 0.058 - 4TET H75 175 1.436 3.318 -0.488 - 4TET H76 176 1.417 3.087 -0.548 - 5CAP C89 177 1.302 3.216 1.159 - 5CAP O9 178 1.261 3.174 1.027 - 5CAP H77 179 1.294 3.132 1.229 - 5CAP H78 180 1.239 3.293 1.203 - 5CAP H79 181 1.406 3.251 1.155 - 6CAP C90 182 1.345 3.877 0.285 - 6CAP C91 183 1.369 3.741 0.358 - 6CAP C92 184 1.246 3.697 0.428 - 6CAP C93 185 1.473 3.758 0.469 - 6CAP O10 186 1.416 3.637 0.271 - 6CAP C94 187 1.349 3.592 0.162 - 6CAP O11 188 1.250 3.644 0.107 - 6CAP H80 189 1.323 3.959 0.353 - 6CAP H81 190 1.250 3.862 0.233 - 6CAP H82 191 1.425 3.907 0.216 - 6CAP H83 192 1.262 3.602 0.481 - 6CAP H84 193 1.161 3.685 0.360 - 6CAP H85 194 1.214 3.771 0.503 - 6CAP H86 195 1.437 3.827 0.547 - 6CAP H87 196 1.498 3.664 0.517 - 6CAP H88 197 1.568 3.793 0.429 - 4.31191 4.31191 4.31191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 285200.0 - 197 - 1TET C1 1 0.487 3.521 0.436 - 1TET O1 2 0.393 3.474 0.501 - 1TET C2 3 0.618 3.444 0.434 - 1TET C3 4 0.644 3.335 0.514 - 1TET C4 5 0.759 3.260 0.507 - 1TET C5 6 0.862 3.302 0.416 - 1TET C6 7 0.977 3.215 0.410 - 1TET C7 8 1.047 3.185 0.291 - 1TET C8 9 1.162 3.105 0.299 - 1TET C9 10 1.222 3.065 0.421 - 1TET O2 11 1.336 2.988 0.422 - 1TET C10 12 1.417 2.990 0.541 - 1TET C11 13 1.152 3.103 0.540 - 1TET C12 14 1.032 3.169 0.530 - 1TET C13 15 0.997 3.219 0.160 - 1TET C14 16 0.878 3.170 0.103 - 1TET C15 17 0.834 3.221 -0.019 - 1TET C16 18 0.911 3.315 -0.088 - 1TET C17 19 1.038 3.349 -0.042 - 1TET C18 20 1.080 3.301 0.083 - 1TET C19 21 1.119 3.448 -0.128 - 1TET N1 22 1.266 3.428 -0.129 - 1TET C20 23 1.098 3.588 -0.066 - 1TET C21 24 0.839 3.409 0.332 - 1TET C22 25 0.720 3.483 0.342 - 1TET H1 26 0.568 3.312 0.589 - 1TET H2 27 0.774 3.174 0.570 - 1TET H3 28 1.202 3.067 0.205 - 1TET H4 29 1.368 2.932 0.619 - 1TET H5 30 1.434 3.093 0.575 - 1TET H6 31 1.512 2.941 0.519 - 1TET H7 32 1.193 3.073 0.637 - 1TET H8 33 0.981 3.200 0.620 - 1TET H9 34 0.824 3.090 0.153 - 1TET H10 35 0.743 3.186 -0.066 - 1TET H11 36 0.872 3.355 -0.181 - 1TET H12 37 1.180 3.334 0.110 - 1TET H13 38 1.076 3.444 -0.229 - 1TET H14 39 1.314 3.436 -0.040 - 1TET H15 40 1.152 3.607 0.026 - 1TET H16 41 0.991 3.596 -0.048 - 1TET H17 42 1.126 3.666 -0.138 - 1TET H18 43 0.913 3.460 0.270 - 1TET H19 44 0.701 3.561 0.270 - 2TET C23 45 1.327 3.372 -0.243 - 2TET O3 46 1.266 3.348 -0.346 - 2TET C24 47 1.477 3.353 -0.250 - 2TET C25 48 1.564 3.424 -0.170 - 2TET C26 49 1.705 3.415 -0.202 - 2TET C27 50 1.747 3.320 -0.294 - 2TET C28 51 1.893 3.302 -0.321 - 2TET C29 52 1.946 3.295 -0.453 - 2TET C30 53 2.087 3.276 -0.465 - 2TET C31 54 2.167 3.262 -0.351 - 2TET O4 55 2.299 3.234 -0.367 - 2TET C32 56 2.383 3.167 -0.271 - 2TET C33 57 2.117 3.269 -0.223 - 2TET C34 58 1.975 3.286 -0.213 - 2TET C35 59 1.869 3.326 -0.572 - 2TET C36 60 1.791 3.441 -0.582 - 2TET C37 61 1.718 3.463 -0.697 - 2TET C38 62 1.722 3.370 -0.809 - 2TET C39 63 1.806 3.255 -0.803 - 2TET C40 64 1.882 3.236 -0.683 - 2TET C41 65 1.803 3.154 -0.911 - 2TET N2 66 1.745 3.031 -0.855 - 2TET C42 67 1.946 3.130 -0.954 - 2TET C43 68 1.658 3.235 -0.358 - 2TET C44 69 1.523 3.261 -0.346 - 2TET H20 70 1.527 3.480 -0.086 - 2TET H21 71 1.779 3.480 -0.155 - 2TET H22 72 2.133 3.274 -0.563 - 2TET H23 73 2.418 3.236 -0.194 - 2TET H24 74 2.473 3.132 -0.322 - 2TET H25 75 2.343 3.080 -0.218 - 2TET H26 76 2.183 3.258 -0.139 - 2TET H27 77 1.923 3.296 -0.117 - 2TET H28 78 1.794 3.518 -0.506 - 2TET H29 79 1.649 3.546 -0.709 - 2TET H30 80 1.654 3.399 -0.888 - 2TET H31 81 1.944 3.147 -0.672 - 2TET H32 82 1.749 3.187 -0.999 - 2TET H33 83 1.732 3.040 -0.755 - 2TET H34 84 1.958 3.044 -1.022 - 2TET H35 85 2.007 3.091 -0.871 - 2TET H36 86 1.997 3.216 -0.998 - 2TET H37 87 1.694 3.160 -0.428 - 2TET H38 88 1.451 3.204 -0.406 - 3TET C45 89 1.680 2.927 -0.924 - 3TET O5 90 1.675 2.930 -1.042 - 3TET C46 91 1.591 2.836 -0.840 - 3TET C47 92 1.526 2.729 -0.900 - 3TET C48 93 1.449 2.643 -0.819 - 3TET C49 94 1.413 2.684 -0.686 - 3TET C50 95 1.315 2.604 -0.614 - 3TET C51 96 1.318 2.459 -0.601 - 3TET C52 97 1.211 2.397 -0.530 - 3TET C53 98 1.104 2.472 -0.482 - 3TET O6 99 1.000 2.406 -0.415 - 3TET C54 100 0.866 2.445 -0.433 - 3TET C55 101 1.109 2.612 -0.495 - 3TET C56 102 1.214 2.677 -0.555 - 3TET C57 103 1.444 2.385 -0.639 - 3TET C58 104 1.438 2.266 -0.710 - 3TET C59 105 1.556 2.200 -0.737 - 3TET C60 106 1.682 2.253 -0.692 - 3TET C61 107 1.688 2.368 -0.614 - 3TET C62 108 1.567 2.438 -0.596 - 3TET C63 109 1.822 2.421 -0.568 - 3TET N3 110 1.822 2.455 -0.426 - 3TET C64 111 1.859 2.545 -0.653 - 3TET C65 112 1.476 2.798 -0.635 - 3TET C66 113 1.564 2.867 -0.707 - 3TET H39 114 1.544 2.704 -1.004 - 3TET H40 115 1.414 2.551 -0.864 - 3TET H41 116 1.214 2.289 -0.523 - 3TET H42 117 0.857 2.492 -0.532 - 3TET H43 118 0.831 2.504 -0.347 - 3TET H44 119 0.794 2.363 -0.444 - 3TET H45 120 1.032 2.679 -0.459 - 3TET H46 121 1.217 2.785 -0.561 - 3TET H47 122 1.348 2.216 -0.743 - 3TET H48 123 1.550 2.108 -0.792 - 3TET H49 124 1.766 2.191 -0.722 - 3TET H50 125 1.570 2.533 -0.545 - 3TET H51 126 1.896 2.341 -0.584 - 3TET H52 127 1.733 2.455 -0.375 - 3TET H53 128 1.849 2.519 -0.759 - 3TET H54 129 1.960 2.581 -0.641 - 3TET H55 130 1.799 2.635 -0.635 - 3TET H56 131 1.465 2.817 -0.528 - 3TET H57 132 1.604 2.959 -0.665 - 4TET C67 133 1.930 2.472 -0.341 - 4TET O7 134 2.045 2.455 -0.379 - 4TET C68 135 1.900 2.512 -0.202 - 4TET C69 136 1.778 2.577 -0.172 - 4TET C70 137 1.744 2.608 -0.039 - 4TET C71 138 1.837 2.578 0.069 - 4TET C72 139 1.809 2.613 0.211 - 4TET C73 140 1.754 2.735 0.253 - 4TET C74 141 1.730 2.763 0.394 - 4TET C75 142 1.753 2.658 0.490 - 4TET O8 143 1.743 2.694 0.621 - 4TET C76 144 1.740 2.592 0.724 - 4TET C77 145 1.796 2.531 0.444 - 4TET C78 146 1.825 2.514 0.309 - 4TET C79 147 1.748 2.849 0.161 - 4TET C80 148 1.853 2.880 0.077 - 4TET C81 149 1.846 2.987 -0.009 - 4TET C82 150 1.729 3.065 -0.015 - 4TET C83 151 1.622 3.041 0.066 - 4TET C84 152 1.630 2.934 0.157 - 4TET C85 153 1.500 3.129 0.061 - 4TET N4 154 1.468 3.185 0.192 - 4TET C86 155 1.388 3.056 0.005 - 4TET C87 156 1.956 2.509 0.032 - 4TET C88 157 1.988 2.485 -0.101 - 4TET H58 158 1.710 2.601 -0.252 - 4TET H59 159 1.656 2.669 -0.024 - 4TET H60 160 1.699 2.863 0.421 - 4TET H61 161 1.680 2.507 0.688 - 4TET H62 162 1.689 2.626 0.814 - 4TET H63 163 1.841 2.565 0.753 - 4TET H64 164 1.816 2.452 0.517 - 4TET H65 165 1.871 2.423 0.272 - 4TET H66 166 1.942 2.818 0.075 - 4TET H67 167 1.930 3.019 -0.070 - 4TET H68 168 1.736 3.150 -0.083 - 4TET H69 169 1.547 2.912 0.224 - 4TET H70 170 1.518 3.214 -0.005 - 4TET H71 171 1.490 3.130 0.274 - 4TET H72 172 1.308 3.126 -0.022 - 4TET H73 173 1.351 2.991 0.085 - 4TET H74 174 1.415 3.002 -0.086 - 4TET H75 175 2.032 2.488 0.107 - 4TET H76 176 2.079 2.432 -0.125 - 5CAP C89 177 0.358 3.695 0.339 - 5CAP O9 178 0.487 3.640 0.368 - 5CAP H77 179 0.297 3.618 0.290 - 5CAP H78 180 0.367 3.777 0.267 - 5CAP H79 181 0.311 3.728 0.433 - 6CAP C90 182 1.511 3.572 0.402 - 6CAP C91 183 1.401 3.464 0.414 - 6CAP C92 184 1.265 3.510 0.361 - 6CAP C93 185 1.386 3.433 0.564 - 6CAP O10 186 1.454 3.340 0.358 - 6CAP C94 187 1.452 3.317 0.224 - 6CAP O11 188 1.432 3.403 0.136 - 6CAP H80 189 1.614 3.537 0.400 - 6CAP H81 190 1.496 3.642 0.485 - 6CAP H82 191 1.500 3.627 0.308 - 6CAP H83 192 1.221 3.596 0.414 - 6CAP H84 193 1.197 3.425 0.369 - 6CAP H85 194 1.274 3.535 0.256 - 6CAP H86 195 1.482 3.410 0.613 - 6CAP H87 196 1.348 3.518 0.620 - 6CAP H88 197 1.329 3.340 0.579 - 4.31475 4.31475 4.31475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 287400.0 - 197 - 1TET C1 1 1.306 3.272 0.420 - 1TET O1 2 1.352 3.339 0.514 - 1TET C2 3 1.278 3.338 0.288 - 1TET C3 4 1.268 3.477 0.280 - 1TET C4 5 1.246 3.533 0.154 - 1TET C5 6 1.243 3.457 0.031 - 1TET C6 7 1.227 3.512 -0.100 - 1TET C7 8 1.307 3.615 -0.158 - 1TET C8 9 1.270 3.675 -0.283 - 1TET C9 10 1.153 3.640 -0.347 - 1TET O2 11 1.116 3.705 -0.468 - 1TET C10 12 0.979 3.710 -0.495 - 1TET C11 13 1.074 3.542 -0.288 - 1TET C12 14 1.109 3.477 -0.171 - 1TET C13 15 1.434 3.655 -0.095 - 1TET C14 16 1.478 3.793 -0.091 - 1TET C15 17 1.601 3.826 -0.045 - 1TET C16 18 1.679 3.728 0.008 - 1TET C17 19 1.642 3.592 0.015 - 1TET C18 20 1.520 3.557 -0.043 - 1TET C19 21 1.731 3.492 0.089 - 1TET N1 22 1.789 3.393 -0.004 - 1TET C20 23 1.644 3.429 0.194 - 1TET C21 24 1.260 3.320 0.047 - 1TET C22 25 1.278 3.260 0.171 - 1TET H1 26 1.268 3.540 0.369 - 1TET H2 27 1.247 3.641 0.154 - 1TET H3 28 1.332 3.752 -0.325 - 1TET H4 29 0.939 3.617 -0.537 - 1TET H5 30 0.949 3.784 -0.570 - 1TET H6 31 0.919 3.737 -0.408 - 1TET H7 32 0.982 3.510 -0.334 - 1TET H8 33 1.042 3.400 -0.133 - 1TET H9 34 1.410 3.867 -0.130 - 1TET H10 35 1.637 3.928 -0.050 - 1TET H11 36 1.778 3.751 0.046 - 1TET H12 37 1.494 3.452 -0.043 - 1TET H13 38 1.810 3.544 0.144 - 1TET H14 39 1.723 3.341 -0.061 - 1TET H15 40 1.573 3.367 0.138 - 1TET H16 41 1.586 3.496 0.259 - 1TET H17 42 1.698 3.363 0.262 - 1TET H18 43 1.264 3.263 -0.044 - 1TET H19 44 1.299 3.154 0.174 - 2TET C23 45 1.913 3.334 0.012 - 2TET O3 46 1.982 3.382 0.097 - 2TET C24 47 1.968 3.238 -0.084 - 2TET C25 48 2.078 3.155 -0.049 - 2TET C26 49 2.143 3.070 -0.137 - 2TET C27 50 2.095 3.062 -0.272 - 2TET C28 51 2.169 2.983 -0.367 - 2TET C29 52 2.212 2.853 -0.342 - 2TET C30 53 2.274 2.783 -0.448 - 2TET C31 54 2.294 2.838 -0.573 - 2TET O4 55 2.345 2.770 -0.685 - 2TET C32 56 2.281 2.647 -0.711 - 2TET C33 57 2.253 2.967 -0.591 - 2TET C34 58 2.198 3.042 -0.490 - 2TET C35 59 2.185 2.777 -0.222 - 2TET C36 60 2.279 2.686 -0.168 - 2TET C37 61 2.242 2.590 -0.069 - 2TET C38 62 2.117 2.590 -0.015 - 2TET C39 63 2.018 2.682 -0.060 - 2TET C40 64 2.051 2.775 -0.166 - 2TET C41 65 1.881 2.680 0.009 - 2TET N2 66 1.789 2.685 -0.101 - 2TET C42 67 1.860 2.808 0.091 - 2TET C43 68 1.981 3.135 -0.307 - 2TET C44 69 1.912 3.211 -0.212 - 2TET H20 70 2.118 3.170 0.051 - 2TET H21 71 2.231 3.015 -0.103 - 2TET H22 72 2.284 2.678 -0.423 - 2TET H23 73 2.327 2.618 -0.805 - 2TET H24 74 2.174 2.655 -0.731 - 2TET H25 75 2.304 2.578 -0.629 - 2TET H26 76 2.264 3.011 -0.689 - 2TET H27 77 2.170 3.146 -0.510 - 2TET H28 78 2.378 2.667 -0.209 - 2TET H29 79 2.325 2.529 -0.034 - 2TET H30 80 2.095 2.518 0.063 - 2TET H31 81 1.974 2.835 -0.214 - 2TET H32 82 1.864 2.602 0.084 - 2TET H33 83 1.810 2.740 -0.184 - 2TET H34 84 1.870 2.891 0.022 - 2TET H35 85 1.934 2.819 0.171 - 2TET H36 86 1.756 2.809 0.128 - 2TET H37 87 1.934 3.131 -0.405 - 2TET H38 88 1.825 3.268 -0.240 - 3TET C45 89 1.664 2.628 -0.092 - 3TET O5 90 1.643 2.552 0.005 - 3TET C46 91 1.567 2.639 -0.203 - 3TET C47 92 1.611 2.677 -0.334 - 3TET C48 93 1.518 2.693 -0.432 - 3TET C49 94 1.382 2.673 -0.408 - 3TET C50 95 1.292 2.674 -0.525 - 3TET C51 96 1.297 2.784 -0.613 - 3TET C52 97 1.214 2.777 -0.727 - 3TET C53 98 1.124 2.673 -0.754 - 3TET O6 99 1.046 2.661 -0.861 - 3TET C54 100 1.041 2.749 -0.970 - 3TET C55 101 1.112 2.569 -0.651 - 3TET C56 102 1.196 2.574 -0.539 - 3TET C57 103 1.383 2.904 -0.598 - 3TET C58 104 1.458 2.950 -0.705 - 3TET C59 105 1.541 3.065 -0.696 - 3TET C60 106 1.550 3.132 -0.574 - 3TET C61 107 1.479 3.090 -0.463 - 3TET C62 108 1.396 2.974 -0.476 - 3TET C63 109 1.486 3.176 -0.337 - 3TET N3 110 1.477 3.088 -0.221 - 3TET C64 111 1.371 3.279 -0.334 - 3TET C65 112 1.338 2.634 -0.284 - 3TET C66 113 1.437 2.621 -0.182 - 3TET H39 114 1.715 2.705 -0.350 - 3TET H40 115 1.558 2.718 -0.530 - 3TET H41 116 1.212 2.859 -0.798 - 3TET H42 117 1.000 2.849 -0.947 - 3TET H43 118 0.973 2.715 -1.050 - 3TET H44 119 1.137 2.769 -1.018 - 3TET H45 120 1.028 2.500 -0.653 - 3TET H46 121 1.181 2.503 -0.457 - 3TET H47 122 1.463 2.893 -0.797 - 3TET H48 123 1.601 3.103 -0.777 - 3TET H49 124 1.615 3.219 -0.563 - 3TET H50 125 1.333 2.952 -0.390 - 3TET H51 126 1.576 3.238 -0.336 - 3TET H52 127 1.407 3.014 -0.229 - 3TET H53 128 1.381 3.336 -0.240 - 3TET H54 129 1.274 3.232 -0.346 - 3TET H55 130 1.379 3.354 -0.413 - 3TET H56 131 1.236 2.611 -0.257 - 3TET H57 132 1.401 2.605 -0.081 - 4TET C67 133 1.547 3.095 -0.103 - 4TET O7 134 1.632 3.186 -0.104 - 4TET C68 135 1.509 3.017 0.017 - 4TET C69 136 1.559 3.054 0.145 - 4TET C70 137 1.530 2.985 0.261 - 4TET C71 138 1.446 2.869 0.253 - 4TET C72 139 1.418 2.799 0.379 - 4TET C73 140 1.289 2.740 0.414 - 4TET C74 141 1.274 2.676 0.542 - 4TET C75 142 1.378 2.680 0.640 - 4TET O8 143 1.342 2.626 0.762 - 4TET C76 144 1.455 2.568 0.829 - 4TET C77 145 1.501 2.740 0.603 - 4TET C78 146 1.517 2.795 0.480 - 4TET C79 147 1.172 2.737 0.319 - 4TET C80 148 1.105 2.616 0.300 - 4TET C81 149 0.991 2.611 0.220 - 4TET C82 150 0.935 2.722 0.158 - 4TET C83 151 1.008 2.844 0.172 - 4TET C84 152 1.127 2.850 0.254 - 4TET C85 153 0.963 2.959 0.088 - 4TET N4 154 1.076 2.978 -0.001 - 4TET C86 155 0.947 3.084 0.173 - 4TET C87 156 1.400 2.826 0.128 - 4TET C88 157 1.427 2.899 0.012 - 4TET H58 158 1.633 3.130 0.168 - 4TET H59 159 1.566 3.020 0.357 - 4TET H60 160 1.182 2.624 0.569 - 4TET H61 161 1.516 2.646 0.874 - 4TET H62 162 1.516 2.498 0.770 - 4TET H63 163 1.419 2.518 0.919 - 4TET H64 164 1.587 2.750 0.668 - 4TET H65 165 1.615 2.836 0.457 - 4TET H66 166 1.142 2.528 0.352 - 4TET H67 167 0.950 2.513 0.199 - 4TET H68 168 0.852 2.716 0.090 - 4TET H69 169 1.180 2.944 0.261 - 4TET H70 170 0.867 2.942 0.038 - 4TET H71 171 1.155 2.921 0.029 - 4TET H72 172 0.901 3.164 0.114 - 4TET H73 173 1.038 3.128 0.213 - 4TET H74 174 0.879 3.061 0.256 - 4TET H75 175 1.337 2.739 0.125 - 4TET H76 176 1.385 2.863 -0.080 - 5CAP C89 177 1.302 3.082 0.557 - 5CAP O9 178 1.261 3.141 0.429 - 5CAP H77 179 1.293 2.975 0.539 - 5CAP H78 180 1.242 3.117 0.642 - 5CAP H79 181 1.408 3.101 0.576 - 6CAP C90 182 0.776 3.022 -0.357 - 6CAP C91 183 0.931 3.011 -0.338 - 6CAP C92 184 1.002 3.127 -0.410 - 6CAP C93 185 0.977 2.879 -0.404 - 6CAP O10 186 0.954 3.014 -0.196 - 6CAP C94 187 1.069 2.994 -0.135 - 6CAP O11 188 1.173 2.961 -0.189 - 6CAP H80 189 0.716 2.946 -0.307 - 6CAP H81 190 0.751 3.020 -0.463 - 6CAP H82 191 0.740 3.118 -0.317 - 6CAP H83 192 0.976 3.135 -0.516 - 6CAP H84 193 1.111 3.122 -0.405 - 6CAP H85 194 0.980 3.223 -0.363 - 6CAP H86 195 0.937 2.873 -0.506 - 6CAP H87 196 1.086 2.868 -0.408 - 6CAP H88 197 0.936 2.797 -0.345 - 4.32600 4.32600 4.32600 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 289600.0 - 197 - 1TET C1 1 0.876 2.670 0.271 - 1TET O1 2 0.890 2.572 0.348 - 1TET C2 3 0.932 2.802 0.313 - 1TET C3 4 0.977 2.825 0.437 - 1TET C4 5 1.036 2.942 0.472 - 1TET C5 6 1.050 3.049 0.384 - 1TET C6 7 1.094 3.188 0.427 - 1TET C7 8 1.210 3.207 0.505 - 1TET C8 9 1.232 3.338 0.553 - 1TET C9 10 1.152 3.446 0.529 - 1TET O2 11 1.189 3.568 0.581 - 1TET C10 12 1.112 3.685 0.543 - 1TET C11 13 1.041 3.427 0.445 - 1TET C12 14 1.015 3.301 0.390 - 1TET C13 15 1.298 3.098 0.541 - 1TET C14 16 1.340 3.087 0.676 - 1TET C15 17 1.428 2.987 0.716 - 1TET C16 18 1.489 2.901 0.620 - 1TET C17 19 1.436 2.907 0.486 - 1TET C18 20 1.351 3.008 0.448 - 1TET C19 21 1.498 2.800 0.397 - 1TET N1 22 1.601 2.867 0.326 - 1TET C20 23 1.390 2.756 0.298 - 1TET C21 24 1.004 3.031 0.259 - 1TET C22 25 0.949 2.909 0.216 - 1TET H1 26 0.973 2.742 0.505 - 1TET H2 27 1.060 2.954 0.577 - 1TET H3 28 1.321 3.358 0.611 - 1TET H4 29 1.005 3.666 0.559 - 1TET H5 30 1.124 3.709 0.438 - 1TET H6 31 1.142 3.773 0.601 - 1TET H7 32 0.982 3.509 0.406 - 1TET H8 33 0.932 3.280 0.323 - 1TET H9 34 1.294 3.145 0.756 - 1TET H10 35 1.461 2.974 0.818 - 1TET H11 36 1.568 2.838 0.659 - 1TET H12 37 1.311 3.010 0.347 - 1TET H13 38 1.531 2.716 0.457 - 1TET H14 39 1.575 2.933 0.253 - 1TET H15 40 1.355 2.842 0.240 - 1TET H16 41 1.305 2.716 0.354 - 1TET H17 42 1.429 2.681 0.228 - 1TET H18 43 1.009 3.112 0.187 - 1TET H19 44 0.909 2.901 0.116 - 2TET C23 45 1.729 2.872 0.374 - 2TET O3 46 1.773 2.815 0.472 - 2TET C24 47 1.826 2.965 0.306 - 2TET C25 48 1.960 2.941 0.308 - 2TET C26 49 2.053 3.014 0.230 - 2TET C27 50 2.010 3.125 0.159 - 2TET C28 51 2.107 3.218 0.086 - 2TET C29 52 2.201 3.170 -0.002 - 2TET C30 53 2.310 3.244 -0.044 - 2TET C31 54 2.314 3.378 0.004 - 2TET O4 55 2.415 3.461 -0.037 - 2TET C32 56 2.522 3.411 -0.120 - 2TET C33 57 2.217 3.430 0.092 - 2TET C34 58 2.117 3.348 0.130 - 2TET C35 59 2.205 3.030 -0.054 - 2TET C36 60 2.330 2.959 -0.074 - 2TET C37 61 2.329 2.827 -0.119 - 2TET C38 62 2.204 2.774 -0.166 - 2TET C39 63 2.085 2.843 -0.150 - 2TET C40 64 2.086 2.972 -0.094 - 2TET C41 65 1.956 2.779 -0.188 - 2TET N2 66 1.862 2.879 -0.240 - 2TET C42 67 1.897 2.718 -0.064 - 2TET C43 68 1.870 3.151 0.160 - 2TET C44 69 1.786 3.077 0.233 - 2TET H20 70 1.998 2.858 0.367 - 2TET H21 71 2.158 2.989 0.229 - 2TET H22 72 2.382 3.204 -0.115 - 2TET H23 73 2.606 3.481 -0.123 - 2TET H24 74 2.476 3.390 -0.218 - 2TET H25 75 2.568 3.319 -0.082 - 2TET H26 76 2.215 3.530 0.134 - 2TET H27 77 2.043 3.386 0.199 - 2TET H28 78 2.426 3.004 -0.050 - 2TET H29 79 2.417 2.764 -0.121 - 2TET H30 80 2.203 2.678 -0.218 - 2TET H31 81 1.987 3.015 -0.082 - 2TET H32 82 1.975 2.698 -0.259 - 2TET H33 83 1.813 2.943 -0.178 - 2TET H34 84 1.796 2.679 -0.079 - 2TET H35 85 1.904 2.789 0.018 - 2TET H36 86 1.965 2.634 -0.040 - 2TET H37 87 1.831 3.239 0.110 - 2TET H38 88 1.684 3.112 0.239 - 3TET C45 89 1.836 2.890 -0.373 - 3TET O5 90 1.888 2.817 -0.451 - 3TET C46 91 1.769 3.009 -0.429 - 3TET C47 92 1.778 3.137 -0.368 - 3TET C48 93 1.705 3.244 -0.411 - 3TET C49 94 1.613 3.235 -0.520 - 3TET C50 95 1.531 3.349 -0.567 - 3TET C51 96 1.482 3.451 -0.479 - 3TET C52 97 1.407 3.559 -0.538 - 3TET C53 98 1.408 3.584 -0.677 - 3TET O6 99 1.346 3.697 -0.709 - 3TET C54 100 1.377 3.739 -0.843 - 3TET C55 101 1.458 3.482 -0.760 - 3TET C56 102 1.512 3.359 -0.707 - 3TET C57 103 1.505 3.446 -0.327 - 3TET C58 104 1.539 3.565 -0.263 - 3TET C59 105 1.557 3.569 -0.125 - 3TET C60 106 1.527 3.453 -0.042 - 3TET C61 107 1.486 3.335 -0.103 - 3TET C62 108 1.472 3.335 -0.246 - 3TET C63 109 1.451 3.212 -0.023 - 3TET N3 110 1.437 3.090 -0.110 - 3TET C64 111 1.319 3.239 0.054 - 3TET C65 112 1.607 3.109 -0.585 - 3TET C66 113 1.682 3.002 -0.538 - 3TET H39 114 1.845 3.168 -0.287 - 3TET H40 115 1.715 3.342 -0.366 - 3TET H41 116 1.363 3.630 -0.468 - 3TET H42 117 1.340 3.841 -0.854 - 3TET H43 118 1.327 3.681 -0.921 - 3TET H44 119 1.484 3.739 -0.865 - 3TET H45 120 1.460 3.500 -0.866 - 3TET H46 121 1.556 3.280 -0.768 - 3TET H47 122 1.565 3.655 -0.318 - 3TET H48 123 1.603 3.659 -0.084 - 3TET H49 124 1.533 3.453 0.066 - 3TET H50 125 1.442 3.242 -0.295 - 3TET H51 126 1.529 3.195 0.053 - 3TET H52 127 1.352 3.086 -0.166 - 3TET H53 128 1.344 3.290 0.147 - 3TET H54 129 1.278 3.140 0.079 - 3TET H55 130 1.243 3.294 -0.001 - 3TET H56 131 1.542 3.089 -0.669 - 3TET H57 132 1.683 2.905 -0.587 - 4TET C67 133 1.525 2.982 -0.111 - 4TET O7 134 1.610 2.982 -0.024 - 4TET C68 135 1.507 2.866 -0.204 - 4TET C69 136 1.537 2.735 -0.168 - 4TET C70 137 1.503 2.631 -0.251 - 4TET C71 138 1.437 2.652 -0.378 - 4TET C72 139 1.405 2.539 -0.470 - 4TET C73 140 1.290 2.532 -0.561 - 4TET C74 141 1.285 2.425 -0.659 - 4TET C75 142 1.371 2.313 -0.645 - 4TET O8 143 1.344 2.202 -0.722 - 4TET C76 144 1.360 2.075 -0.656 - 4TET C77 145 1.472 2.320 -0.550 - 4TET C78 146 1.494 2.430 -0.468 - 4TET C79 147 1.175 2.631 -0.569 - 4TET C80 148 1.120 2.668 -0.695 - 4TET C81 149 1.009 2.751 -0.702 - 4TET C82 150 0.963 2.813 -0.585 - 4TET C83 151 1.014 2.781 -0.460 - 4TET C84 152 1.122 2.691 -0.452 - 4TET C85 153 0.971 2.847 -0.331 - 4TET N4 154 1.087 2.916 -0.276 - 4TET C86 155 0.927 2.752 -0.224 - 4TET C87 156 1.423 2.784 -0.417 - 4TET C88 157 1.453 2.889 -0.328 - 4TET H58 158 1.578 2.723 -0.069 - 4TET H59 159 1.537 2.531 -0.224 - 4TET H60 160 1.205 2.419 -0.733 - 4TET H61 161 1.337 2.079 -0.549 - 4TET H62 162 1.466 2.050 -0.668 - 4TET H63 163 1.297 1.999 -0.705 - 4TET H64 164 1.545 2.239 -0.544 - 4TET H65 165 1.583 2.424 -0.406 - 4TET H66 166 1.161 2.628 -0.788 - 4TET H67 167 0.961 2.768 -0.798 - 4TET H68 168 0.879 2.881 -0.597 - 4TET H69 169 1.162 2.669 -0.352 - 4TET H70 170 0.891 2.921 -0.344 - 4TET H71 171 1.166 2.860 -0.246 - 4TET H72 172 0.882 2.811 -0.143 - 4TET H73 173 1.012 2.693 -0.190 - 4TET H74 174 0.847 2.691 -0.268 - 4TET H75 175 1.393 2.799 -0.520 - 4TET H76 176 1.448 2.991 -0.362 - 5CAP C89 177 0.815 2.527 0.092 - 5CAP O9 178 0.837 2.666 0.140 - 5CAP H77 179 0.748 2.474 0.160 - 5CAP H78 180 0.907 2.469 0.089 - 5CAP H79 181 0.788 2.523 -0.015 - 6CAP C90 182 0.977 3.222 -0.601 - 6CAP C91 183 1.095 3.196 -0.506 - 6CAP C92 184 1.146 3.324 -0.438 - 6CAP C93 185 1.211 3.137 -0.584 - 6CAP O10 186 1.036 3.094 -0.417 - 6CAP C94 187 1.117 3.042 -0.321 - 6CAP O11 188 1.215 3.095 -0.273 - 6CAP H80 189 0.967 3.132 -0.663 - 6CAP H81 190 1.000 3.310 -0.663 - 6CAP H82 191 0.895 3.241 -0.532 - 6CAP H83 192 1.072 3.352 -0.363 - 6CAP H84 193 1.149 3.402 -0.513 - 6CAP H85 194 1.247 3.306 -0.399 - 6CAP H86 195 1.181 3.045 -0.635 - 6CAP H87 196 1.243 3.210 -0.661 - 6CAP H88 197 1.296 3.116 -0.518 - 4.32781 4.32781 4.32781 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290400.0 - 197 - 1TET C1 1 1.376 3.143 1.050 - 1TET O1 2 1.485 3.114 1.093 - 1TET C2 3 1.326 3.065 0.936 - 1TET C3 4 1.395 2.954 0.875 - 1TET C4 5 1.335 2.875 0.774 - 1TET C5 6 1.214 2.924 0.714 - 1TET C6 7 1.155 2.848 0.599 - 1TET C7 8 1.125 2.911 0.477 - 1TET C8 9 1.071 2.832 0.382 - 1TET C9 10 1.030 2.696 0.398 - 1TET O2 11 0.962 2.631 0.302 - 1TET C10 12 0.908 2.499 0.320 - 1TET C11 13 1.063 2.643 0.525 - 1TET C12 14 1.123 2.715 0.620 - 1TET C13 15 1.154 3.050 0.448 - 1TET C14 16 1.052 3.128 0.391 - 1TET C15 17 1.078 3.262 0.355 - 1TET C16 18 1.199 3.314 0.385 - 1TET C17 19 1.302 3.242 0.440 - 1TET C18 20 1.280 3.109 0.468 - 1TET C19 21 1.436 3.300 0.465 - 1TET N1 22 1.548 3.213 0.415 - 1TET C20 23 1.446 3.319 0.618 - 1TET C21 24 1.143 3.029 0.776 - 1TET C22 25 1.203 3.099 0.880 - 1TET H1 26 1.493 2.921 0.908 - 1TET H2 27 1.385 2.787 0.738 - 1TET H3 28 1.050 2.877 0.286 - 1TET H4 29 0.835 2.506 0.401 - 1TET H5 30 0.991 2.439 0.359 - 1TET H6 31 0.868 2.455 0.228 - 1TET H7 32 1.035 2.540 0.546 - 1TET H8 33 1.142 2.672 0.718 - 1TET H9 34 0.960 3.075 0.371 - 1TET H10 35 1.013 3.330 0.301 - 1TET H11 36 1.214 3.417 0.357 - 1TET H12 37 1.356 3.044 0.511 - 1TET H13 38 1.449 3.400 0.423 - 1TET H14 39 1.574 3.134 0.473 - 1TET H15 40 1.522 3.395 0.637 - 1TET H16 41 1.466 3.222 0.666 - 1TET H17 42 1.355 3.366 0.656 - 1TET H18 43 1.052 3.067 0.732 - 1TET H19 44 1.152 3.187 0.917 - 2TET C23 45 1.594 3.213 0.285 - 2TET O3 46 1.556 3.295 0.207 - 2TET C24 47 1.696 3.101 0.239 - 2TET C25 48 1.756 3.121 0.117 - 2TET C26 49 1.856 3.029 0.074 - 2TET C27 50 1.879 2.914 0.144 - 2TET C28 51 1.975 2.812 0.090 - 2TET C29 52 1.985 2.761 -0.042 - 2TET C30 53 2.092 2.676 -0.072 - 2TET C31 54 2.187 2.638 0.026 - 2TET O4 55 2.299 2.573 -0.030 - 2TET C32 56 2.392 2.511 0.059 - 2TET C33 57 2.177 2.691 0.149 - 2TET C34 58 2.064 2.769 0.186 - 2TET C35 59 1.894 2.810 -0.152 - 2TET C36 60 1.947 2.867 -0.269 - 2TET C37 61 1.863 2.930 -0.365 - 2TET C38 62 1.724 2.913 -0.358 - 2TET C39 63 1.668 2.845 -0.244 - 2TET C40 64 1.751 2.798 -0.139 - 2TET C41 65 1.519 2.819 -0.246 - 2TET N2 66 1.477 2.756 -0.370 - 2TET C42 67 1.434 2.941 -0.216 - 2TET C43 68 1.806 2.887 0.258 - 2TET C44 69 1.722 2.985 0.311 - 2TET H20 70 1.741 3.213 0.059 - 2TET H21 71 1.892 3.048 -0.026 - 2TET H22 72 2.110 2.642 -0.173 - 2TET H23 73 2.359 2.491 0.161 - 2TET H24 74 2.484 2.571 0.069 - 2TET H25 75 2.419 2.414 0.017 - 2TET H26 76 2.255 2.665 0.220 - 2TET H27 77 2.059 2.804 0.288 - 2TET H28 78 2.054 2.883 -0.281 - 2TET H29 79 1.909 2.979 -0.450 - 2TET H30 80 1.661 2.945 -0.440 - 2TET H31 81 1.703 2.747 -0.055 - 2TET H32 82 1.492 2.744 -0.170 - 2TET H33 83 1.515 2.796 -0.456 - 2TET H34 84 1.470 3.022 -0.280 - 2TET H35 85 1.438 2.969 -0.110 - 2TET H36 86 1.328 2.921 -0.235 - 2TET H37 87 1.809 2.792 0.310 - 2TET H38 88 1.677 2.957 0.406 - 3TET C45 89 1.401 2.639 -0.375 - 3TET O5 90 1.372 2.575 -0.277 - 3TET C46 91 1.346 2.589 -0.508 - 3TET C47 92 1.351 2.450 -0.530 - 3TET C48 93 1.298 2.397 -0.648 - 3TET C49 94 1.244 2.485 -0.745 - 3TET C50 95 1.192 2.425 -0.870 - 3TET C51 96 1.238 2.464 -1.001 - 3TET C52 97 1.190 2.390 -1.116 - 3TET C53 98 1.105 2.274 -1.098 - 3TET O6 99 1.046 2.200 -1.196 - 3TET C54 100 1.046 2.266 -1.331 - 3TET C55 101 1.073 2.229 -0.969 - 3TET C56 102 1.109 2.312 -0.860 - 3TET C57 103 1.332 2.580 -1.024 - 3TET C58 104 1.298 2.673 -1.120 - 3TET C59 105 1.380 2.782 -1.149 - 3TET C60 106 1.503 2.801 -1.079 - 3TET C61 107 1.539 2.710 -0.979 - 3TET C62 108 1.455 2.599 -0.959 - 3TET C63 109 1.672 2.728 -0.901 - 3TET N3 110 1.683 2.865 -0.853 - 3TET C64 111 1.797 2.706 -0.986 - 3TET C65 112 1.248 2.623 -0.726 - 3TET C66 113 1.300 2.682 -0.609 - 3TET H39 114 1.393 2.382 -0.454 - 3TET H40 115 1.299 2.289 -0.667 - 3TET H41 116 1.216 2.428 -1.214 - 3TET H42 117 0.957 2.225 -1.381 - 3TET H43 118 1.134 2.244 -1.391 - 3TET H44 119 1.026 2.372 -1.325 - 3TET H45 120 1.022 2.138 -0.944 - 3TET H46 121 1.073 2.278 -0.764 - 3TET H47 122 1.204 2.661 -1.173 - 3TET H48 123 1.352 2.852 -1.227 - 3TET H49 124 1.565 2.889 -1.087 - 3TET H50 125 1.495 2.527 -0.890 - 3TET H51 126 1.679 2.670 -0.809 - 3TET H52 127 1.706 2.935 -0.923 - 3TET H53 128 1.800 2.779 -1.067 - 3TET H54 129 1.793 2.604 -1.024 - 3TET H55 130 1.888 2.717 -0.928 - 3TET H56 131 1.214 2.684 -0.809 - 3TET H57 132 1.292 2.788 -0.586 - 4TET C67 133 1.636 2.905 -0.728 - 4TET O7 134 1.588 2.824 -0.651 - 4TET C68 135 1.612 3.046 -0.702 - 4TET C69 136 1.710 3.140 -0.737 - 4TET C70 137 1.707 3.271 -0.697 - 4TET C71 138 1.596 3.323 -0.623 - 4TET C72 139 1.577 3.467 -0.596 - 4TET C73 140 1.558 3.521 -0.465 - 4TET C74 141 1.560 3.664 -0.451 - 4TET C75 142 1.581 3.745 -0.557 - 4TET O8 143 1.588 3.885 -0.547 - 4TET C76 144 1.603 3.938 -0.418 - 4TET C77 145 1.599 3.693 -0.681 - 4TET C78 146 1.594 3.556 -0.699 - 4TET C79 147 1.529 3.440 -0.345 - 4TET C80 148 1.612 3.336 -0.302 - 4TET C81 149 1.589 3.254 -0.190 - 4TET C82 150 1.480 3.282 -0.105 - 4TET C83 151 1.397 3.393 -0.135 - 4TET C84 152 1.421 3.468 -0.256 - 4TET C85 153 1.279 3.431 -0.048 - 4TET N4 154 1.337 3.472 0.071 - 4TET C86 155 1.182 3.313 -0.025 - 4TET C87 156 1.492 3.232 -0.598 - 4TET C88 157 1.500 3.097 -0.634 - 4TET H58 158 1.803 3.102 -0.780 - 4TET H59 159 1.786 3.339 -0.730 - 4TET H60 160 1.549 3.696 -0.348 - 4TET H61 161 1.519 3.907 -0.355 - 4TET H62 162 1.605 4.048 -0.423 - 4TET H63 163 1.700 3.907 -0.376 - 4TET H64 164 1.624 3.751 -0.769 - 4TET H65 165 1.601 3.512 -0.797 - 4TET H66 166 1.699 3.310 -0.362 - 4TET H67 167 1.656 3.171 -0.175 - 4TET H68 168 1.465 3.219 -0.018 - 4TET H69 169 1.353 3.552 -0.269 - 4TET H70 170 1.214 3.504 -0.098 - 4TET H71 171 1.402 3.410 0.121 - 4TET H72 172 1.226 3.235 0.036 - 4TET H73 173 1.154 3.277 -0.126 - 4TET H74 174 1.087 3.344 0.020 - 4TET H75 175 1.401 3.267 -0.550 - 4TET H76 176 1.413 3.034 -0.615 - 5CAP C89 177 1.354 3.338 1.195 - 5CAP O9 178 1.300 3.244 1.100 - 5CAP H77 179 1.377 3.294 1.292 - 5CAP H78 180 1.288 3.424 1.199 - 5CAP H79 181 1.455 3.365 1.161 - 6CAP C90 182 1.490 3.835 0.262 - 6CAP C91 183 1.406 3.721 0.325 - 6CAP C92 184 1.267 3.774 0.361 - 6CAP C93 185 1.479 3.679 0.456 - 6CAP O10 186 1.397 3.597 0.245 - 6CAP C94 187 1.341 3.598 0.125 - 6CAP O11 188 1.297 3.699 0.062 - 6CAP H80 189 1.504 3.917 0.332 - 6CAP H81 190 1.429 3.870 0.179 - 6CAP H82 191 1.588 3.801 0.227 - 6CAP H83 192 1.277 3.863 0.422 - 6CAP H84 193 1.209 3.693 0.408 - 6CAP H85 194 1.205 3.800 0.274 - 6CAP H86 195 1.403 3.629 0.515 - 6CAP H87 196 1.562 3.610 0.433 - 6CAP H88 197 1.525 3.761 0.511 - 4.31807 4.31807 4.31807 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292400.0 - 197 - 1TET C1 1 1.536 3.846 0.897 - 1TET O1 2 1.616 3.802 0.979 - 1TET C2 3 1.469 3.746 0.800 - 1TET C3 4 1.353 3.785 0.730 - 1TET C4 5 1.288 3.692 0.646 - 1TET C5 6 1.336 3.560 0.626 - 1TET C6 7 1.255 3.464 0.544 - 1TET C7 8 1.319 3.381 0.445 - 1TET C8 9 1.245 3.302 0.358 - 1TET C9 10 1.106 3.295 0.375 - 1TET O2 11 1.043 3.219 0.284 - 1TET C10 12 0.918 3.161 0.324 - 1TET C11 13 1.040 3.372 0.471 - 1TET C12 14 1.114 3.460 0.552 - 1TET C13 15 1.464 3.394 0.410 - 1TET C14 16 1.524 3.514 0.372 - 1TET C15 17 1.652 3.521 0.337 - 1TET C16 18 1.730 3.407 0.338 - 1TET C17 19 1.683 3.285 0.388 - 1TET C18 20 1.547 3.277 0.419 - 1TET C19 21 1.778 3.177 0.409 - 1TET N1 22 1.736 3.059 0.331 - 1TET C20 23 1.769 3.136 0.560 - 1TET C21 24 1.453 3.523 0.698 - 1TET C22 25 1.515 3.615 0.788 - 1TET H1 26 1.307 3.882 0.743 - 1TET H2 27 1.197 3.720 0.595 - 1TET H3 28 1.286 3.252 0.271 - 1TET H4 29 0.827 3.221 0.323 - 1TET H5 30 0.925 3.112 0.421 - 1TET H6 31 0.906 3.082 0.249 - 1TET H7 32 0.933 3.372 0.488 - 1TET H8 33 1.059 3.518 0.627 - 1TET H9 34 1.470 3.605 0.350 - 1TET H10 35 1.700 3.615 0.310 - 1TET H11 36 1.835 3.416 0.312 - 1TET H12 37 1.493 3.186 0.447 - 1TET H13 38 1.881 3.201 0.380 - 1TET H14 39 1.653 3.007 0.357 - 1TET H15 40 1.857 3.077 0.588 - 1TET H16 41 1.675 3.085 0.581 - 1TET H17 42 1.765 3.227 0.619 - 1TET H18 43 1.491 3.423 0.689 - 1TET H19 44 1.606 3.590 0.841 - 2TET C23 45 1.801 3.028 0.215 - 2TET O3 46 1.881 3.101 0.163 - 2TET C24 47 1.761 2.899 0.148 - 2TET C25 48 1.676 2.800 0.208 - 2TET C26 49 1.638 2.689 0.135 - 2TET C27 50 1.673 2.666 0.004 - 2TET C28 51 1.624 2.553 -0.075 - 2TET C29 52 1.710 2.483 -0.157 - 2TET C30 53 1.670 2.360 -0.218 - 2TET C31 54 1.537 2.310 -0.197 - 2TET O4 55 1.480 2.199 -0.250 - 2TET C32 56 1.551 2.123 -0.349 - 2TET C33 57 1.456 2.390 -0.120 - 2TET C34 58 1.494 2.513 -0.064 - 2TET C35 59 1.853 2.519 -0.187 - 2TET C36 60 1.944 2.550 -0.086 - 2TET C37 61 2.077 2.581 -0.120 - 2TET C38 62 2.128 2.576 -0.247 - 2TET C39 63 2.037 2.553 -0.351 - 2TET C40 64 1.902 2.522 -0.324 - 2TET C41 65 2.092 2.546 -0.499 - 2TET N2 66 2.001 2.622 -0.585 - 2TET C42 67 2.117 2.398 -0.536 - 2TET C43 68 1.748 2.768 -0.059 - 2TET C44 69 1.798 2.882 0.014 - 2TET H20 70 1.654 2.815 0.314 - 2TET H21 71 1.583 2.612 0.187 - 2TET H22 72 1.746 2.296 -0.260 - 2TET H23 73 1.568 2.188 -0.435 - 2TET H24 74 1.485 2.044 -0.384 - 2TET H25 75 1.646 2.078 -0.318 - 2TET H26 76 1.352 2.363 -0.106 - 2TET H27 77 1.419 2.561 -0.003 - 2TET H28 78 1.921 2.548 0.020 - 2TET H29 79 2.137 2.594 -0.031 - 2TET H30 80 2.232 2.594 -0.267 - 2TET H31 81 1.835 2.503 -0.407 - 2TET H32 82 2.188 2.598 -0.509 - 2TET H33 83 1.931 2.677 -0.535 - 2TET H34 84 2.158 2.384 -0.636 - 2TET H35 85 2.020 2.347 -0.530 - 2TET H36 86 2.182 2.353 -0.460 - 2TET H37 87 1.759 2.771 -0.166 - 2TET H38 88 1.857 2.955 -0.041 - 3TET C45 89 2.015 2.654 -0.718 - 3TET O5 90 2.101 2.611 -0.794 - 3TET C46 91 1.932 2.764 -0.774 - 3TET C47 92 1.909 2.770 -0.911 - 3TET C48 93 1.845 2.880 -0.966 - 3TET C49 94 1.808 2.991 -0.885 - 3TET C50 95 1.755 3.112 -0.953 - 3TET C51 96 1.647 3.122 -1.046 - 3TET C52 97 1.611 3.242 -1.103 - 3TET C53 98 1.684 3.360 -1.075 - 3TET O6 99 1.641 3.481 -1.133 - 3TET C54 100 1.705 3.600 -1.084 - 3TET C55 101 1.793 3.349 -0.986 - 3TET C56 102 1.832 3.230 -0.926 - 3TET C57 103 1.553 3.005 -1.079 - 3TET C58 104 1.533 2.970 -1.212 - 3TET C59 105 1.451 2.862 -1.242 - 3TET C60 106 1.398 2.782 -1.144 - 3TET C61 107 1.427 2.805 -1.010 - 3TET C62 108 1.511 2.915 -0.979 - 3TET C63 109 1.379 2.710 -0.904 - 3TET N3 110 1.314 2.791 -0.794 - 3TET C64 111 1.495 2.629 -0.844 - 3TET C65 112 1.832 2.982 -0.750 - 3TET C66 113 1.892 2.873 -0.693 - 3TET H39 114 1.939 2.688 -0.974 - 3TET H40 115 1.816 2.879 -1.071 - 3TET H41 116 1.526 3.242 -1.169 - 3TET H42 117 1.709 3.591 -0.974 - 3TET H43 118 1.651 3.691 -1.108 - 3TET H44 119 1.804 3.604 -1.132 - 3TET H45 120 1.858 3.432 -0.961 - 3TET H46 121 1.927 3.227 -0.876 - 3TET H47 122 1.586 3.033 -1.283 - 3TET H48 123 1.440 2.841 -1.348 - 3TET H49 124 1.340 2.695 -1.169 - 3TET H50 125 1.538 2.926 -0.874 - 3TET H51 126 1.304 2.644 -0.950 - 3TET H52 127 1.382 2.839 -0.735 - 3TET H53 128 1.530 2.558 -0.919 - 3TET H54 129 1.461 2.568 -0.759 - 3TET H55 130 1.580 2.690 -0.811 - 3TET H56 131 1.799 3.057 -0.679 - 3TET H57 132 1.918 2.862 -0.587 - 4TET C67 133 1.179 2.828 -0.779 - 4TET O7 134 1.102 2.759 -0.852 - 4TET C68 135 1.126 2.907 -0.666 - 4TET C69 136 1.212 2.958 -0.563 - 4TET C70 137 1.161 3.035 -0.462 - 4TET C71 138 1.024 3.072 -0.455 - 4TET C72 139 0.968 3.162 -0.349 - 4TET C73 140 1.001 3.146 -0.209 - 4TET C74 141 0.950 3.244 -0.120 - 4TET C75 142 0.866 3.349 -0.162 - 4TET O8 143 0.816 3.432 -0.070 - 4TET C76 144 0.677 3.422 -0.044 - 4TET C77 145 0.843 3.367 -0.300 - 4TET C78 146 0.899 3.276 -0.392 - 4TET C79 147 1.076 3.030 -0.158 - 4TET C80 148 1.057 2.897 -0.202 - 4TET C81 149 1.113 2.786 -0.145 - 4TET C82 150 1.214 2.812 -0.046 - 4TET C83 151 1.234 2.939 0.008 - 4TET C84 152 1.165 3.042 -0.048 - 4TET C85 153 1.342 2.956 0.115 - 4TET N4 154 1.271 2.986 0.237 - 4TET C86 155 1.445 3.064 0.085 - 4TET C87 156 0.944 3.026 -0.564 - 4TET C88 157 0.996 2.952 -0.665 - 4TET H58 158 1.317 2.933 -0.552 - 4TET H59 159 1.232 3.058 -0.383 - 4TET H60 160 0.958 3.234 -0.011 - 4TET H61 161 0.621 3.510 -0.077 - 4TET H62 162 0.650 3.410 0.062 - 4TET H63 163 0.634 3.336 -0.096 - 4TET H64 164 0.787 3.449 -0.344 - 4TET H65 165 0.887 3.298 -0.497 - 4TET H66 166 0.993 2.876 -0.287 - 4TET H67 167 1.095 2.684 -0.177 - 4TET H68 168 1.264 2.725 -0.005 - 4TET H69 169 1.181 3.141 -0.005 - 4TET H70 170 1.401 2.864 0.121 - 4TET H71 171 1.173 3.014 0.234 - 4TET H72 172 1.497 3.053 -0.011 - 4TET H73 173 1.520 3.063 0.166 - 4TET H74 174 1.399 3.163 0.079 - 4TET H75 175 0.840 3.055 -0.570 - 4TET H76 176 0.934 2.936 -0.752 - 5CAP C89 177 1.610 4.069 0.938 - 5CAP O9 178 1.509 3.977 0.884 - 5CAP H77 179 1.601 4.080 1.047 - 5CAP H78 180 1.605 4.169 0.896 - 5CAP H79 181 1.711 4.033 0.916 - 6CAP C90 182 1.271 2.802 0.609 - 6CAP C91 183 1.244 2.953 0.594 - 6CAP C92 184 1.348 3.029 0.670 - 6CAP C93 185 1.107 2.984 0.656 - 6CAP O10 186 1.228 3.000 0.455 - 6CAP C94 187 1.319 2.968 0.365 - 6CAP O11 188 1.433 2.926 0.389 - 6CAP H80 189 1.372 2.782 0.574 - 6CAP H81 190 1.192 2.755 0.551 - 6CAP H82 191 1.257 2.773 0.714 - 6CAP H83 192 1.337 3.005 0.776 - 6CAP H84 193 1.348 3.139 0.665 - 6CAP H85 194 1.448 2.994 0.642 - 6CAP H86 195 1.104 2.965 0.763 - 6CAP H87 196 1.078 3.087 0.630 - 6CAP H88 197 1.035 2.916 0.610 - 4.32482 4.32482 4.32482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 293200.0 - 197 - 1TET C1 1 1.680 3.536 -0.114 - 1TET O1 2 1.659 3.481 -0.222 - 1TET C2 3 1.639 3.464 0.010 - 1TET C3 4 1.559 3.345 -0.007 - 1TET C4 5 1.523 3.287 0.108 - 1TET C5 6 1.569 3.330 0.235 - 1TET C6 7 1.518 3.264 0.355 - 1TET C7 8 1.510 3.124 0.374 - 1TET C8 9 1.458 3.072 0.492 - 1TET C9 10 1.424 3.158 0.598 - 1TET O2 11 1.376 3.096 0.714 - 1TET C10 12 1.274 3.163 0.785 - 1TET C11 13 1.426 3.294 0.581 - 1TET C12 14 1.471 3.349 0.462 - 1TET C13 15 1.557 3.020 0.276 - 1TET C14 16 1.693 3.030 0.232 - 1TET C15 17 1.736 2.944 0.133 - 1TET C16 18 1.650 2.857 0.066 - 1TET C17 19 1.513 2.864 0.097 - 1TET C18 20 1.473 2.937 0.207 - 1TET C19 21 1.404 2.778 0.029 - 1TET N1 22 1.431 2.639 0.044 - 1TET C20 23 1.400 2.813 -0.116 - 1TET C21 24 1.650 3.441 0.246 - 1TET C22 25 1.682 3.509 0.132 - 1TET H1 26 1.526 3.311 -0.105 - 1TET H2 27 1.445 3.210 0.109 - 1TET H3 28 1.456 2.964 0.505 - 1TET H4 29 1.194 3.204 0.724 - 1TET H5 30 1.313 3.247 0.843 - 1TET H6 31 1.226 3.089 0.849 - 1TET H7 32 1.393 3.362 0.660 - 1TET H8 33 1.479 3.457 0.453 - 1TET H9 34 1.751 3.106 0.284 - 1TET H10 35 1.839 2.944 0.097 - 1TET H11 36 1.685 2.789 -0.011 - 1TET H12 37 1.373 2.937 0.247 - 1TET H13 38 1.307 2.802 0.076 - 1TET H14 39 1.507 2.595 -0.007 - 1TET H15 40 1.489 2.778 -0.170 - 1TET H16 41 1.405 2.922 -0.124 - 1TET H17 42 1.311 2.776 -0.167 - 1TET H18 43 1.682 3.471 0.345 - 1TET H19 44 1.746 3.594 0.148 - 2TET C23 45 1.390 2.562 0.146 - 2TET O3 46 1.309 2.596 0.229 - 2TET C24 47 1.445 2.428 0.157 - 2TET C25 48 1.481 2.339 0.049 - 2TET C26 49 1.525 2.207 0.076 - 2TET C27 50 1.538 2.165 0.215 - 2TET C28 51 1.601 2.034 0.254 - 2TET C29 52 1.723 1.989 0.198 - 2TET C30 53 1.766 1.865 0.233 - 2TET C31 54 1.697 1.772 0.311 - 2TET O4 55 1.759 1.653 0.336 - 2TET C32 56 1.715 1.579 0.453 - 2TET C33 57 1.584 1.811 0.372 - 2TET C34 58 1.534 1.943 0.342 - 2TET C35 59 1.806 2.060 0.103 - 2TET C36 60 1.857 1.995 -0.013 - 2TET C37 61 1.944 2.058 -0.104 - 2TET C38 62 1.969 2.198 -0.090 - 2TET C39 63 1.919 2.266 0.018 - 2TET C40 64 1.842 2.200 0.115 - 2TET C41 65 1.951 2.410 0.042 - 2TET N2 66 1.940 2.492 -0.082 - 2TET C42 67 2.089 2.431 0.104 - 2TET C43 68 1.500 2.245 0.315 - 2TET C44 69 1.457 2.378 0.286 - 2TET H20 70 1.486 2.364 -0.056 - 2TET H21 71 1.544 2.147 -0.012 - 2TET H22 72 1.859 1.825 0.192 - 2TET H23 73 1.720 1.647 0.538 - 2TET H24 74 1.784 1.500 0.483 - 2TET H25 75 1.616 1.532 0.444 - 2TET H26 76 1.535 1.740 0.437 - 2TET H27 77 1.444 1.969 0.396 - 2TET H28 78 1.825 1.892 -0.030 - 2TET H29 79 1.992 2.009 -0.188 - 2TET H30 80 2.021 2.240 -0.175 - 2TET H31 81 1.802 2.251 0.201 - 2TET H32 82 1.880 2.444 0.118 - 2TET H33 83 2.008 2.480 -0.156 - 2TET H34 84 2.100 2.533 0.142 - 2TET H35 85 2.168 2.421 0.029 - 2TET H36 86 2.108 2.369 0.192 - 2TET H37 87 1.502 2.205 0.416 - 2TET H38 88 1.433 2.439 0.372 - 3TET C45 89 1.815 2.538 -0.120 - 3TET O5 90 1.718 2.534 -0.044 - 3TET C46 91 1.797 2.576 -0.264 - 3TET C47 92 1.911 2.607 -0.344 - 3TET C48 93 1.893 2.652 -0.474 - 3TET C49 94 1.762 2.656 -0.537 - 3TET C50 95 1.760 2.680 -0.678 - 3TET C51 96 1.772 2.805 -0.739 - 3TET C52 97 1.760 2.814 -0.879 - 3TET C53 98 1.749 2.700 -0.959 - 3TET O6 99 1.744 2.717 -1.094 - 3TET C54 100 1.770 2.612 -1.192 - 3TET C55 101 1.742 2.572 -0.897 - 3TET C56 102 1.743 2.567 -0.757 - 3TET C57 103 1.780 2.929 -0.662 - 3TET C58 104 1.865 3.032 -0.697 - 3TET C59 105 1.863 3.151 -0.630 - 3TET C60 106 1.777 3.180 -0.522 - 3TET C61 107 1.690 3.070 -0.478 - 3TET C62 108 1.691 2.950 -0.554 - 3TET C63 109 1.603 3.089 -0.352 - 3TET N3 110 1.518 3.209 -0.361 - 3TET C64 111 1.689 3.107 -0.232 - 3TET C65 112 1.653 2.623 -0.458 - 3TET C66 113 1.669 2.585 -0.325 - 3TET H39 114 2.013 2.618 -0.307 - 3TET H40 115 1.984 2.668 -0.531 - 3TET H41 116 1.773 2.910 -0.927 - 3TET H42 117 1.700 2.529 -1.179 - 3TET H43 118 1.874 2.578 -1.187 - 3TET H44 119 1.750 2.651 -1.292 - 3TET H45 120 1.736 2.482 -0.959 - 3TET H46 121 1.735 2.470 -0.708 - 3TET H47 122 1.935 3.020 -0.779 - 3TET H48 123 1.937 3.224 -0.663 - 3TET H49 124 1.788 3.275 -0.472 - 3TET H50 125 1.612 2.876 -0.549 - 3TET H51 126 1.541 3.000 -0.332 - 3TET H52 127 1.565 3.299 -0.352 - 3TET H53 128 1.758 3.190 -0.244 - 3TET H54 129 1.747 3.017 -0.207 - 3TET H55 130 1.619 3.129 -0.150 - 3TET H56 131 1.552 2.632 -0.496 - 3TET H57 132 1.581 2.570 -0.265 - 4TET C67 133 1.390 3.218 -0.412 - 4TET O7 134 1.333 3.114 -0.443 - 4TET C68 135 1.325 3.348 -0.427 - 4TET C69 136 1.366 3.464 -0.357 - 4TET C70 137 1.317 3.592 -0.396 - 4TET C71 138 1.217 3.603 -0.489 - 4TET C72 139 1.158 3.732 -0.520 - 4TET C73 140 1.020 3.758 -0.504 - 4TET C74 141 0.969 3.878 -0.556 - 4TET C75 142 1.052 3.973 -0.617 - 4TET O8 143 0.988 4.085 -0.662 - 4TET C76 144 1.059 4.187 -0.739 - 4TET C77 145 1.192 3.945 -0.632 - 4TET C78 146 1.240 3.828 -0.579 - 4TET C79 147 0.934 3.667 -0.435 - 4TET C80 148 0.810 3.630 -0.482 - 4TET C81 149 0.727 3.548 -0.410 - 4TET C82 150 0.765 3.501 -0.285 - 4TET C83 151 0.892 3.538 -0.234 - 4TET C84 152 0.974 3.615 -0.310 - 4TET C85 153 0.932 3.490 -0.098 - 4TET N4 154 0.996 3.598 -0.021 - 4TET C86 155 1.032 3.381 -0.121 - 4TET C87 156 1.163 3.484 -0.547 - 4TET C88 157 1.220 3.359 -0.517 - 4TET H58 158 1.438 3.459 -0.277 - 4TET H59 159 1.360 3.683 -0.355 - 4TET H60 160 0.862 3.898 -0.548 - 4TET H61 161 0.993 4.270 -0.764 - 4TET H62 162 1.101 4.148 -0.833 - 4TET H63 163 1.142 4.219 -0.676 - 4TET H64 164 1.257 4.018 -0.681 - 4TET H65 165 1.345 3.804 -0.594 - 4TET H66 166 0.777 3.661 -0.580 - 4TET H67 167 0.625 3.521 -0.433 - 4TET H68 168 0.697 3.436 -0.229 - 4TET H69 169 1.070 3.641 -0.265 - 4TET H70 170 0.840 3.457 -0.049 - 4TET H71 171 1.086 3.636 -0.050 - 4TET H72 172 0.981 3.303 -0.179 - 4TET H73 173 1.078 3.336 -0.032 - 4TET H74 174 1.118 3.407 -0.184 - 4TET H75 175 1.083 3.494 -0.619 - 4TET H76 176 1.176 3.279 -0.575 - 5CAP C89 177 1.709 3.747 -0.212 - 5CAP O9 178 1.709 3.665 -0.097 - 5CAP H77 179 1.697 3.850 -0.178 - 5CAP H78 180 1.622 3.718 -0.273 - 5CAP H79 181 1.805 3.742 -0.264 - 6CAP C90 182 0.827 3.924 0.184 - 6CAP C91 183 0.954 3.850 0.234 - 6CAP C92 184 0.924 3.778 0.364 - 6CAP C93 185 1.061 3.961 0.263 - 6CAP O10 186 1.014 3.753 0.145 - 6CAP C94 187 0.939 3.663 0.082 - 6CAP O11 188 0.826 3.630 0.116 - 6CAP H80 189 0.730 3.878 0.204 - 6CAP H81 190 0.827 3.948 0.077 - 6CAP H82 191 0.818 4.020 0.237 - 6CAP H83 192 0.890 3.843 0.446 - 6CAP H84 193 1.018 3.732 0.392 - 6CAP H85 194 0.844 3.704 0.357 - 6CAP H86 195 1.144 3.911 0.311 - 6CAP H87 196 1.087 4.017 0.173 - 6CAP H88 197 1.021 4.035 0.333 - 4.31886 4.31886 4.31886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296400.0 - 197 - 1TET C1 1 0.915 3.401 1.069 - 1TET O1 2 0.956 3.493 1.001 - 1TET C2 3 0.965 3.266 1.028 - 1TET C3 4 1.076 3.257 0.942 - 1TET C4 5 1.126 3.136 0.899 - 1TET C5 6 1.078 3.011 0.951 - 1TET C6 7 1.132 2.876 0.922 - 1TET C7 8 1.181 2.840 0.797 - 1TET C8 9 1.254 2.719 0.780 - 1TET C9 10 1.267 2.628 0.881 - 1TET O2 11 1.321 2.504 0.856 - 1TET C10 12 1.371 2.430 0.966 - 1TET C11 13 1.209 2.660 1.000 - 1TET C12 14 1.151 2.786 1.027 - 1TET C13 15 1.158 2.920 0.673 - 1TET C14 16 1.026 2.924 0.625 - 1TET C15 17 0.995 3.001 0.509 - 1TET C16 18 1.100 3.065 0.440 - 1TET C17 19 1.236 3.056 0.480 - 1TET C18 20 1.262 2.981 0.596 - 1TET C19 21 1.345 3.127 0.398 - 1TET N1 22 1.433 3.030 0.332 - 1TET C20 23 1.428 3.229 0.483 - 1TET C21 24 0.963 3.018 1.034 - 1TET C22 25 0.910 3.149 1.075 - 1TET H1 26 1.122 3.344 0.896 - 1TET H2 27 1.209 3.131 0.831 - 1TET H3 28 1.301 2.701 0.684 - 1TET H4 29 1.283 2.382 1.010 - 1TET H5 30 1.429 2.489 1.037 - 1TET H6 31 1.429 2.350 0.918 - 1TET H7 32 1.200 2.594 1.086 - 1TET H8 33 1.126 2.810 1.130 - 1TET H9 34 0.946 2.868 0.674 - 1TET H10 35 0.894 2.997 0.469 - 1TET H11 36 1.080 3.127 0.353 - 1TET H12 37 1.367 2.976 0.622 - 1TET H13 38 1.293 3.177 0.316 - 1TET H14 39 1.431 2.932 0.361 - 1TET H15 40 1.501 3.283 0.423 - 1TET H16 41 1.492 3.176 0.553 - 1TET H17 42 1.351 3.296 0.526 - 1TET H18 43 0.913 2.929 1.070 - 1TET H19 44 0.818 3.147 1.131 - 2TET C23 45 1.535 3.066 0.246 - 2TET O3 46 1.547 3.182 0.221 - 2TET C24 47 1.620 2.966 0.179 - 2TET C25 48 1.734 3.004 0.099 - 2TET C26 49 1.809 2.908 0.038 - 2TET C27 50 1.784 2.772 0.044 - 2TET C28 51 1.869 2.673 -0.017 - 2TET C29 52 1.911 2.682 -0.157 - 2TET C30 53 1.995 2.586 -0.206 - 2TET C31 54 2.055 2.487 -0.126 - 2TET O4 55 2.137 2.396 -0.187 - 2TET C32 56 2.235 2.326 -0.106 - 2TET C33 57 2.017 2.479 0.012 - 2TET C34 58 1.923 2.571 0.065 - 2TET C35 59 1.846 2.777 -0.248 - 2TET C36 60 1.919 2.877 -0.318 - 2TET C37 61 1.852 2.978 -0.389 - 2TET C38 62 1.712 2.990 -0.385 - 2TET C39 63 1.634 2.887 -0.318 - 2TET C40 64 1.705 2.785 -0.248 - 2TET C41 65 1.484 2.881 -0.331 - 2TET N2 66 1.437 2.827 -0.462 - 2TET C42 67 1.425 3.014 -0.290 - 2TET C43 68 1.667 2.733 0.114 - 2TET C44 69 1.589 2.828 0.186 - 2TET H20 70 1.760 3.108 0.091 - 2TET H21 71 1.894 2.948 -0.017 - 2TET H22 72 2.016 2.584 -0.312 - 2TET H23 73 2.294 2.392 -0.043 - 2TET H24 74 2.301 2.276 -0.177 - 2TET H25 75 2.193 2.252 -0.038 - 2TET H26 76 2.055 2.394 0.069 - 2TET H27 77 1.900 2.556 0.170 - 2TET H28 78 2.026 2.873 -0.318 - 2TET H29 79 1.905 3.054 -0.446 - 2TET H30 80 1.668 3.057 -0.458 - 2TET H31 81 1.645 2.708 -0.200 - 2TET H32 82 1.448 2.817 -0.251 - 2TET H33 83 1.486 2.864 -0.544 - 2TET H34 84 1.466 3.090 -0.357 - 2TET H35 85 1.452 3.037 -0.186 - 2TET H36 86 1.316 3.014 -0.291 - 2TET H37 87 1.634 2.631 0.119 - 2TET H38 88 1.509 2.786 0.246 - 3TET C45 89 1.387 2.703 -0.484 - 3TET O5 90 1.356 2.637 -0.388 - 3TET C46 91 1.379 2.653 -0.622 - 3TET C47 92 1.406 2.516 -0.645 - 3TET C48 93 1.389 2.469 -0.774 - 3TET C49 94 1.345 2.546 -0.879 - 3TET C50 95 1.330 2.487 -1.015 - 3TET C51 96 1.386 2.546 -1.131 - 3TET C52 97 1.374 2.472 -1.253 - 3TET C53 98 1.310 2.350 -1.260 - 3TET O6 99 1.314 2.292 -1.388 - 3TET C54 100 1.276 2.153 -1.395 - 3TET C55 101 1.253 2.296 -1.140 - 3TET C56 102 1.258 2.367 -1.020 - 3TET C57 103 1.452 2.672 -1.140 - 3TET C58 104 1.413 2.763 -1.236 - 3TET C59 105 1.476 2.885 -1.239 - 3TET C60 106 1.587 2.912 -1.155 - 3TET C61 107 1.628 2.817 -1.063 - 3TET C62 108 1.564 2.693 -1.062 - 3TET C63 109 1.744 2.847 -0.969 - 3TET N3 110 1.736 2.974 -0.904 - 3TET C64 111 1.877 2.845 -1.049 - 3TET C65 112 1.308 2.678 -0.852 - 3TET C66 113 1.326 2.736 -0.721 - 3TET H39 114 1.439 2.443 -0.573 - 3TET H40 115 1.403 2.362 -0.788 - 3TET H41 116 1.418 2.513 -1.343 - 3TET H42 117 1.271 2.112 -1.497 - 3TET H43 118 1.172 2.145 -1.358 - 3TET H44 119 1.350 2.094 -1.343 - 3TET H45 120 1.194 2.206 -1.146 - 3TET H46 121 1.213 2.322 -0.932 - 3TET H47 122 1.329 2.743 -1.301 - 3TET H48 123 1.453 2.954 -1.319 - 3TET H49 124 1.622 3.015 -1.159 - 3TET H50 125 1.589 2.619 -0.986 - 3TET H51 126 1.743 2.772 -0.889 - 3TET H52 127 1.785 3.051 -0.952 - 3TET H53 128 1.873 2.911 -1.136 - 3TET H54 129 1.908 2.743 -1.072 - 3TET H55 130 1.957 2.880 -0.983 - 3TET H56 131 1.273 2.742 -0.933 - 3TET H57 132 1.309 2.842 -0.705 - 4TET C67 133 1.668 2.998 -0.786 - 4TET O7 134 1.608 2.911 -0.726 - 4TET C68 135 1.651 3.140 -0.749 - 4TET C69 136 1.739 3.245 -0.781 - 4TET C70 137 1.724 3.374 -0.733 - 4TET C71 138 1.615 3.405 -0.647 - 4TET C72 139 1.606 3.542 -0.588 - 4TET C73 140 1.591 3.572 -0.451 - 4TET C74 141 1.569 3.710 -0.405 - 4TET C75 142 1.583 3.815 -0.499 - 4TET O8 143 1.563 3.942 -0.456 - 4TET C76 144 1.527 4.043 -0.546 - 4TET C77 145 1.610 3.780 -0.633 - 4TET C78 146 1.620 3.649 -0.672 - 4TET C79 147 1.585 3.476 -0.339 - 4TET C80 148 1.693 3.381 -0.332 - 4TET C81 149 1.697 3.287 -0.233 - 4TET C82 150 1.599 3.286 -0.139 - 4TET C83 151 1.488 3.376 -0.142 - 4TET C84 152 1.477 3.463 -0.251 - 4TET C85 153 1.375 3.378 -0.042 - 4TET N4 154 1.430 3.411 0.090 - 4TET C86 155 1.317 3.241 -0.036 - 4TET C87 156 1.526 3.302 -0.612 - 4TET C88 157 1.545 3.174 -0.664 - 4TET H58 158 1.832 3.224 -0.832 - 4TET H59 159 1.793 3.450 -0.771 - 4TET H60 160 1.551 3.735 -0.301 - 4TET H61 161 1.606 4.073 -0.616 - 4TET H62 162 1.498 4.134 -0.494 - 4TET H63 163 1.439 4.011 -0.603 - 4TET H64 164 1.611 3.854 -0.712 - 4TET H65 165 1.637 3.629 -0.778 - 4TET H66 166 1.778 3.385 -0.399 - 4TET H67 167 1.782 3.219 -0.236 - 4TET H68 168 1.601 3.216 -0.056 - 4TET H69 169 1.387 3.520 -0.274 - 4TET H70 170 1.297 3.444 -0.082 - 4TET H71 171 1.474 3.335 0.142 - 4TET H72 172 1.293 3.211 -0.138 - 4TET H73 173 1.228 3.241 0.029 - 4TET H74 174 1.391 3.168 -0.003 - 4TET H75 175 1.446 3.334 -0.546 - 4TET H76 176 1.477 3.096 -0.635 - 5CAP C89 177 0.783 3.544 1.205 - 5CAP O9 178 0.827 3.411 1.169 - 5CAP H77 179 0.813 3.541 1.311 - 5CAP H78 180 0.675 3.561 1.207 - 5CAP H79 181 0.838 3.627 1.159 - 6CAP C90 182 1.538 3.762 0.311 - 6CAP C91 183 1.442 3.652 0.365 - 6CAP C92 184 1.296 3.711 0.373 - 6CAP C93 185 1.494 3.608 0.500 - 6CAP O10 186 1.440 3.530 0.289 - 6CAP C94 187 1.416 3.528 0.159 - 6CAP O11 188 1.375 3.621 0.094 - 6CAP H80 189 1.572 3.836 0.385 - 6CAP H81 190 1.480 3.812 0.233 - 6CAP H82 191 1.625 3.716 0.263 - 6CAP H83 192 1.294 3.797 0.440 - 6CAP H84 193 1.240 3.628 0.419 - 6CAP H85 194 1.250 3.739 0.278 - 6CAP H86 195 1.448 3.512 0.524 - 6CAP H87 196 1.602 3.598 0.506 - 6CAP H88 197 1.467 3.682 0.576 - 4.31539 4.31539 4.31539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296800.0 - 197 - 1TET C1 1 0.341 3.192 0.188 - 1TET O1 2 0.308 3.292 0.127 - 1TET C2 3 0.489 3.174 0.196 - 1TET C3 4 0.542 3.061 0.265 - 1TET C4 5 0.678 3.056 0.289 - 1TET C5 6 0.771 3.151 0.247 - 1TET C6 7 0.920 3.139 0.277 - 1TET C7 8 1.022 3.166 0.181 - 1TET C8 9 1.157 3.143 0.217 - 1TET C9 10 1.190 3.094 0.342 - 1TET O2 11 1.331 3.073 0.356 - 1TET C10 12 1.387 3.061 0.490 - 1TET C11 13 1.099 3.066 0.431 - 1TET C12 14 0.959 3.089 0.405 - 1TET C13 15 1.000 3.217 0.040 - 1TET C14 16 0.899 3.164 -0.044 - 1TET C15 17 0.881 3.216 -0.177 - 1TET C16 18 0.957 3.328 -0.213 - 1TET C17 19 1.066 3.375 -0.140 - 1TET C18 20 1.083 3.315 -0.016 - 1TET C19 21 1.154 3.490 -0.182 - 1TET N1 22 1.293 3.445 -0.183 - 1TET C20 23 1.128 3.605 -0.087 - 1TET C21 24 0.716 3.259 0.184 - 1TET C22 25 0.579 3.272 0.154 - 1TET H1 26 0.481 2.979 0.303 - 1TET H2 27 0.705 2.968 0.348 - 1TET H3 28 1.244 3.158 0.153 - 1TET H4 29 1.496 3.062 0.483 - 1TET H5 30 1.351 2.967 0.534 - 1TET H6 31 1.353 3.149 0.547 - 1TET H7 32 1.129 3.031 0.530 - 1TET H8 33 0.883 3.061 0.478 - 1TET H9 34 0.831 3.088 -0.006 - 1TET H10 35 0.798 3.182 -0.239 - 1TET H11 36 0.937 3.384 -0.303 - 1TET H12 37 1.161 3.352 0.049 - 1TET H13 38 1.123 3.521 -0.283 - 1TET H14 39 1.348 3.446 -0.098 - 1TET H15 40 1.021 3.624 -0.095 - 1TET H16 41 1.181 3.695 -0.120 - 1TET H17 42 1.156 3.586 0.017 - 1TET H18 43 0.778 3.341 0.149 - 1TET H19 44 0.537 3.364 0.116 - 2TET C23 45 1.354 3.410 -0.305 - 2TET O3 46 1.277 3.396 -0.399 - 2TET C24 47 1.497 3.392 -0.309 - 2TET C25 48 1.585 3.464 -0.225 - 2TET C26 49 1.720 3.457 -0.239 - 2TET C27 50 1.785 3.382 -0.336 - 2TET C28 51 1.937 3.380 -0.336 - 2TET C29 52 2.011 3.366 -0.456 - 2TET C30 53 2.151 3.362 -0.450 - 2TET C31 54 2.222 3.379 -0.326 - 2TET O4 55 2.359 3.372 -0.317 - 2TET C32 56 2.435 3.410 -0.424 - 2TET C33 57 2.148 3.405 -0.217 - 2TET C34 58 2.012 3.407 -0.221 - 2TET C35 59 1.946 3.337 -0.588 - 2TET C36 60 1.874 3.436 -0.654 - 2TET C37 61 1.818 3.405 -0.777 - 2TET C38 62 1.835 3.282 -0.834 - 2TET C39 63 1.906 3.180 -0.769 - 2TET C40 64 1.964 3.210 -0.648 - 2TET C41 65 1.905 3.041 -0.825 - 2TET N2 66 1.798 2.970 -0.757 - 2TET C42 67 2.036 2.963 -0.804 - 2TET C43 68 1.698 3.299 -0.410 - 2TET C44 69 1.559 3.308 -0.396 - 2TET H20 70 1.546 3.536 -0.154 - 2TET H21 71 1.782 3.526 -0.182 - 2TET H22 72 2.207 3.344 -0.541 - 2TET H23 73 2.445 3.327 -0.496 - 2TET H24 74 2.537 3.436 -0.392 - 2TET H25 75 2.395 3.497 -0.475 - 2TET H26 76 2.195 3.402 -0.118 - 2TET H27 77 1.965 3.406 -0.123 - 2TET H28 78 1.864 3.528 -0.599 - 2TET H29 79 1.765 3.485 -0.826 - 2TET H30 80 1.780 3.260 -0.925 - 2TET H31 81 2.022 3.134 -0.596 - 2TET H32 82 1.884 3.048 -0.932 - 2TET H33 83 1.759 3.012 -0.673 - 2TET H34 84 2.036 2.869 -0.861 - 2TET H35 85 2.040 2.940 -0.697 - 2TET H36 86 2.128 3.018 -0.827 - 2TET H37 87 1.737 3.220 -0.475 - 2TET H38 88 1.500 3.236 -0.454 - 3TET C45 89 1.744 2.850 -0.801 - 3TET O5 90 1.794 2.797 -0.899 - 3TET C46 91 1.634 2.790 -0.727 - 3TET C47 92 1.570 2.674 -0.771 - 3TET C48 93 1.465 2.616 -0.704 - 3TET C49 94 1.423 2.669 -0.581 - 3TET C50 95 1.305 2.611 -0.506 - 3TET C51 96 1.288 2.478 -0.448 - 3TET C52 97 1.162 2.440 -0.398 - 3TET C53 98 1.057 2.535 -0.393 - 3TET O6 99 0.924 2.514 -0.348 - 3TET C54 100 0.863 2.382 -0.352 - 3TET C55 101 1.075 2.662 -0.443 - 3TET C56 102 1.195 2.698 -0.507 - 3TET C57 103 1.395 2.374 -0.453 - 3TET C58 104 1.367 2.237 -0.448 - 3TET C59 105 1.471 2.147 -0.420 - 3TET C60 106 1.606 2.187 -0.424 - 3TET C61 107 1.634 2.321 -0.434 - 3TET C62 108 1.531 2.413 -0.444 - 3TET C63 109 1.779 2.369 -0.422 - 3TET N3 110 1.796 2.458 -0.311 - 3TET C64 111 1.810 2.452 -0.549 - 3TET C65 112 1.488 2.782 -0.526 - 3TET C66 113 1.592 2.842 -0.603 - 3TET H39 114 1.610 2.625 -0.859 - 3TET H40 115 1.417 2.528 -0.746 - 3TET H41 116 1.131 2.343 -0.363 - 3TET H42 117 0.778 2.379 -0.284 - 3TET H43 118 0.932 2.301 -0.327 - 3TET H44 119 0.825 2.371 -0.454 - 3TET H45 120 0.986 2.724 -0.446 - 3TET H46 121 1.199 2.789 -0.565 - 3TET H47 122 1.268 2.195 -0.457 - 3TET H48 123 1.451 2.041 -0.414 - 3TET H49 124 1.676 2.107 -0.402 - 3TET H50 125 1.566 2.516 -0.445 - 3TET H51 126 1.854 2.289 -0.421 - 3TET H52 127 1.719 2.523 -0.292 - 3TET H53 128 1.795 2.400 -0.644 - 3TET H54 129 1.913 2.486 -0.540 - 3TET H55 130 1.753 2.545 -0.553 - 3TET H56 131 1.456 2.831 -0.434 - 3TET H57 132 1.643 2.927 -0.561 - 4TET C67 133 1.894 2.441 -0.216 - 4TET O7 134 1.986 2.367 -0.223 - 4TET C68 135 1.872 2.519 -0.093 - 4TET C69 136 1.768 2.616 -0.075 - 4TET C70 137 1.747 2.683 0.042 - 4TET C71 138 1.830 2.652 0.155 - 4TET C72 139 1.809 2.715 0.285 - 4TET C73 140 1.803 2.857 0.301 - 4TET C74 141 1.793 2.913 0.426 - 4TET C75 142 1.773 2.835 0.542 - 4TET O8 143 1.762 2.884 0.671 - 4TET C76 144 1.841 3.004 0.698 - 4TET C77 145 1.779 2.698 0.530 - 4TET C78 146 1.804 2.637 0.402 - 4TET C79 147 1.791 2.956 0.185 - 4TET C80 148 1.909 2.967 0.101 - 4TET C81 149 1.898 3.056 -0.007 - 4TET C82 150 1.780 3.133 -0.035 - 4TET C83 151 1.666 3.117 0.046 - 4TET C84 152 1.671 3.026 0.157 - 4TET C85 153 1.542 3.196 0.020 - 4TET N4 154 1.476 3.226 0.151 - 4TET C86 155 1.432 3.133 -0.075 - 4TET C87 156 1.933 2.553 0.141 - 4TET C88 157 1.955 2.488 0.020 - 4TET H58 158 1.697 2.650 -0.149 - 4TET H59 159 1.666 2.755 0.052 - 4TET H60 160 1.788 3.022 0.425 - 4TET H61 161 1.782 3.095 0.685 - 4TET H62 162 1.937 3.010 0.648 - 4TET H63 163 1.870 3.002 0.804 - 4TET H64 164 1.779 2.643 0.624 - 4TET H65 165 1.818 2.529 0.394 - 4TET H66 166 1.997 2.909 0.126 - 4TET H67 167 1.989 3.074 -0.064 - 4TET H68 168 1.788 3.200 -0.120 - 4TET H69 169 1.587 3.012 0.226 - 4TET H70 170 1.567 3.292 -0.024 - 4TET H71 171 1.475 3.155 0.224 - 4TET H72 172 1.465 3.122 -0.179 - 4TET H73 173 1.341 3.194 -0.076 - 4TET H74 174 1.409 3.030 -0.044 - 4TET H75 175 1.997 2.523 0.223 - 4TET H76 176 2.029 2.409 0.021 - 5CAP C89 177 0.124 3.092 0.181 - 5CAP O9 178 0.258 3.098 0.230 - 5CAP H77 179 0.121 3.077 0.073 - 5CAP H78 180 0.059 3.176 0.208 - 5CAP H79 181 0.066 3.008 0.219 - 6CAP C90 182 1.457 3.616 0.319 - 6CAP C91 183 1.393 3.490 0.384 - 6CAP C92 184 1.234 3.495 0.379 - 6CAP C93 185 1.433 3.483 0.527 - 6CAP O10 186 1.442 3.369 0.318 - 6CAP C94 187 1.444 3.355 0.185 - 6CAP O11 188 1.411 3.431 0.095 - 6CAP H80 189 1.389 3.647 0.238 - 6CAP H81 190 1.557 3.593 0.284 - 6CAP H82 191 1.445 3.697 0.392 - 6CAP H83 192 1.197 3.493 0.275 - 6CAP H84 193 1.199 3.585 0.428 - 6CAP H85 194 1.192 3.403 0.421 - 6CAP H86 195 1.378 3.408 0.585 - 6CAP H87 196 1.539 3.457 0.528 - 6CAP H88 197 1.418 3.581 0.574 - 4.32332 4.32332 4.32332 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 297000.0 - 197 - 1TET C1 1 0.707 3.357 0.880 - 1TET O1 2 0.765 3.450 0.934 - 1TET C2 3 0.782 3.228 0.847 - 1TET C3 4 0.921 3.218 0.860 - 1TET C4 5 0.991 3.101 0.820 - 1TET C5 6 0.921 2.988 0.772 - 1TET C6 7 0.995 2.865 0.736 - 1TET C7 8 1.103 2.862 0.641 - 1TET C8 9 1.163 2.736 0.616 - 1TET C9 10 1.121 2.621 0.682 - 1TET O2 11 1.192 2.503 0.655 - 1TET C10 12 1.233 2.447 0.779 - 1TET C11 13 1.005 2.629 0.761 - 1TET C12 14 0.946 2.745 0.790 - 1TET C13 15 1.145 2.977 0.552 - 1TET C14 16 1.052 3.055 0.486 - 1TET C15 17 1.083 3.171 0.421 - 1TET C16 18 1.216 3.212 0.415 - 1TET C17 19 1.318 3.136 0.479 - 1TET C18 20 1.280 3.019 0.547 - 1TET C19 21 1.461 3.181 0.483 - 1TET N1 22 1.549 3.090 0.407 - 1TET C20 23 1.522 3.191 0.618 - 1TET C21 24 0.781 2.994 0.778 - 1TET C22 25 0.716 3.116 0.802 - 1TET H1 26 0.975 3.308 0.889 - 1TET H2 27 1.100 3.108 0.823 - 1TET H3 28 1.243 2.729 0.543 - 1TET H4 29 1.329 2.487 0.814 - 1TET H5 30 1.253 2.341 0.767 - 1TET H6 31 1.157 2.452 0.857 - 1TET H7 32 0.966 2.536 0.801 - 1TET H8 33 0.860 2.745 0.857 - 1TET H9 34 0.949 3.021 0.485 - 1TET H10 35 1.006 3.222 0.364 - 1TET H11 36 1.237 3.303 0.359 - 1TET H12 37 1.357 2.957 0.593 - 1TET H13 38 1.459 3.285 0.450 - 1TET H14 39 1.574 3.000 0.448 - 1TET H15 40 1.468 3.256 0.687 - 1TET H16 41 1.625 3.223 0.601 - 1TET H17 42 1.532 3.094 0.667 - 1TET H18 43 0.736 2.902 0.741 - 1TET H19 44 0.610 3.119 0.781 - 2TET C23 45 1.615 3.124 0.294 - 2TET O3 46 1.582 3.223 0.237 - 2TET C24 47 1.713 3.034 0.236 - 2TET C25 48 1.783 3.079 0.119 - 2TET C26 49 1.872 2.993 0.056 - 2TET C27 50 1.898 2.866 0.104 - 2TET C28 51 2.001 2.785 0.041 - 2TET C29 52 2.020 2.777 -0.099 - 2TET C30 53 2.140 2.717 -0.147 - 2TET C31 54 2.226 2.651 -0.059 - 2TET O4 55 2.337 2.582 -0.091 - 2TET C32 56 2.340 2.511 -0.216 - 2TET C33 57 2.203 2.654 0.078 - 2TET C34 58 2.093 2.720 0.127 - 2TET C35 59 1.935 2.834 -0.200 - 2TET C36 60 1.987 2.932 -0.293 - 2TET C37 61 1.898 2.994 -0.375 - 2TET C38 62 1.766 2.957 -0.370 - 2TET C39 63 1.713 2.861 -0.290 - 2TET C40 64 1.803 2.803 -0.204 - 2TET C41 65 1.569 2.829 -0.285 - 2TET N2 66 1.541 2.768 -0.418 - 2TET C42 67 1.488 2.961 -0.260 - 2TET C43 68 1.811 2.812 0.200 - 2TET C44 69 1.728 2.898 0.276 - 2TET H20 70 1.768 3.181 0.085 - 2TET H21 71 1.932 3.035 -0.024 - 2TET H22 72 2.155 2.712 -0.254 - 2TET H23 73 2.399 2.420 -0.199 - 2TET H24 74 2.391 2.570 -0.293 - 2TET H25 75 2.246 2.479 -0.260 - 2TET H26 76 2.274 2.608 0.146 - 2TET H27 77 2.082 2.731 0.235 - 2TET H28 78 2.094 2.953 -0.300 - 2TET H29 79 1.924 3.077 -0.441 - 2TET H30 80 1.706 3.010 -0.444 - 2TET H31 81 1.768 2.728 -0.133 - 2TET H32 82 1.552 2.750 -0.213 - 2TET H33 83 1.542 2.832 -0.498 - 2TET H34 84 1.380 2.945 -0.261 - 2TET H35 85 1.509 3.034 -0.339 - 2TET H36 86 1.511 3.007 -0.163 - 2TET H37 87 1.820 2.706 0.221 - 2TET H38 88 1.671 2.852 0.356 - 3TET C45 89 1.530 2.632 -0.434 - 3TET O5 90 1.571 2.548 -0.355 - 3TET C46 91 1.467 2.586 -0.562 - 3TET C47 92 1.474 2.452 -0.607 - 3TET C48 93 1.409 2.413 -0.721 - 3TET C49 94 1.333 2.500 -0.801 - 3TET C50 95 1.278 2.457 -0.927 - 3TET C51 96 1.303 2.522 -1.059 - 3TET C52 97 1.237 2.466 -1.167 - 3TET C53 98 1.158 2.355 -1.155 - 3TET O6 99 1.083 2.318 -1.266 - 3TET C54 100 1.106 2.179 -1.301 - 3TET C55 101 1.137 2.288 -1.031 - 3TET C56 102 1.197 2.344 -0.922 - 3TET C57 103 1.392 2.637 -1.082 - 3TET C58 104 1.365 2.731 -1.182 - 3TET C59 105 1.442 2.845 -1.194 - 3TET C60 106 1.551 2.873 -1.106 - 3TET C61 107 1.591 2.773 -1.012 - 3TET C62 108 1.512 2.657 -1.002 - 3TET C63 109 1.706 2.791 -0.919 - 3TET N3 110 1.726 2.928 -0.874 - 3TET C64 111 1.841 2.752 -0.978 - 3TET C65 112 1.314 2.627 -0.749 - 3TET C66 113 1.387 2.670 -0.638 - 3TET H39 114 1.532 2.380 -0.549 - 3TET H40 115 1.414 2.310 -0.755 - 3TET H41 116 1.237 2.506 -1.267 - 3TET H42 117 1.052 2.116 -1.230 - 3TET H43 118 1.212 2.154 -1.290 - 3TET H44 119 1.077 2.163 -1.404 - 3TET H45 120 1.080 2.196 -1.015 - 3TET H46 121 1.190 2.295 -0.825 - 3TET H47 122 1.284 2.717 -1.253 - 3TET H48 123 1.418 2.913 -1.275 - 3TET H49 124 1.601 2.970 -1.104 - 3TET H50 125 1.536 2.593 -0.918 - 3TET H51 126 1.691 2.727 -0.832 - 3TET H52 127 1.801 2.987 -0.910 - 3TET H53 128 1.867 2.821 -1.059 - 3TET H54 129 1.842 2.650 -1.015 - 3TET H55 130 1.918 2.744 -0.900 - 3TET H56 131 1.257 2.700 -0.806 - 3TET H57 132 1.374 2.771 -0.602 - 4TET C67 133 1.652 2.984 -0.767 - 4TET O7 134 1.564 2.913 -0.710 - 4TET C68 135 1.688 3.109 -0.703 - 4TET C69 136 1.810 3.164 -0.712 - 4TET C70 137 1.829 3.294 -0.664 - 4TET C71 138 1.728 3.364 -0.595 - 4TET C72 139 1.743 3.507 -0.553 - 4TET C73 140 1.689 3.553 -0.428 - 4TET C74 141 1.697 3.686 -0.380 - 4TET C75 142 1.754 3.788 -0.463 - 4TET O8 143 1.748 3.921 -0.432 - 4TET C76 144 1.871 3.951 -0.367 - 4TET C77 145 1.806 3.743 -0.589 - 4TET C78 146 1.808 3.609 -0.625 - 4TET C79 147 1.652 3.463 -0.323 - 4TET C80 148 1.747 3.365 -0.292 - 4TET C81 149 1.711 3.272 -0.192 - 4TET C82 150 1.594 3.278 -0.118 - 4TET C83 151 1.498 3.375 -0.144 - 4TET C84 152 1.533 3.468 -0.246 - 4TET C85 153 1.372 3.388 -0.069 - 4TET N4 154 1.400 3.426 0.068 - 4TET C86 155 1.289 3.259 -0.064 - 4TET C87 156 1.603 3.300 -0.582 - 4TET C88 157 1.585 3.171 -0.633 - 4TET H58 158 1.900 3.122 -0.755 - 4TET H59 159 1.930 3.335 -0.671 - 4TET H60 160 1.655 3.710 -0.283 - 4TET H61 161 1.850 4.035 -0.299 - 4TET H62 162 1.947 3.986 -0.438 - 4TET H63 163 1.911 3.872 -0.303 - 4TET H64 164 1.856 3.823 -0.642 - 4TET H65 165 1.861 3.576 -0.713 - 4TET H66 166 1.842 3.349 -0.341 - 4TET H67 167 1.786 3.199 -0.166 - 4TET H68 168 1.570 3.208 -0.039 - 4TET H69 169 1.467 3.552 -0.261 - 4TET H70 170 1.307 3.453 -0.125 - 4TET H71 171 1.453 3.357 0.122 - 4TET H72 172 1.199 3.278 -0.004 - 4TET H73 173 1.345 3.185 -0.007 - 4TET H74 174 1.258 3.220 -0.162 - 4TET H75 175 1.518 3.342 -0.531 - 4TET H76 176 1.489 3.126 -0.612 - 5CAP C89 177 0.493 3.474 0.898 - 5CAP O9 178 0.568 3.357 0.846 - 5CAP H77 179 0.406 3.486 0.832 - 5CAP H78 180 0.546 3.568 0.898 - 5CAP H79 181 0.465 3.453 1.002 - 6CAP C90 182 1.310 3.767 0.309 - 6CAP C91 183 1.284 3.622 0.356 - 6CAP C92 184 1.136 3.604 0.384 - 6CAP C93 185 1.363 3.610 0.488 - 6CAP O10 186 1.345 3.526 0.265 - 6CAP C94 187 1.322 3.513 0.135 - 6CAP O11 188 1.234 3.572 0.077 - 6CAP H80 189 1.278 3.837 0.387 - 6CAP H81 190 1.250 3.787 0.219 - 6CAP H82 191 1.411 3.788 0.274 - 6CAP H83 192 1.113 3.649 0.481 - 6CAP H84 193 1.119 3.496 0.397 - 6CAP H85 194 1.074 3.649 0.307 - 6CAP H86 195 1.335 3.693 0.555 - 6CAP H87 196 1.351 3.511 0.532 - 6CAP H88 197 1.468 3.625 0.465 - 4.32305 4.32305 4.32305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 297400.0 - 197 - 1TET C1 1 0.559 3.131 0.694 - 1TET O1 2 0.555 3.249 0.665 - 1TET C2 3 0.693 3.069 0.713 - 1TET C3 4 0.811 3.130 0.670 - 1TET C4 5 0.938 3.075 0.702 - 1TET C5 6 0.947 2.946 0.757 - 1TET C6 7 1.077 2.876 0.788 - 1TET C7 8 1.190 2.873 0.698 - 1TET C8 9 1.297 2.787 0.729 - 1TET C9 10 1.299 2.704 0.841 - 1TET O2 11 1.403 2.618 0.867 - 1TET C10 12 1.450 2.531 0.762 - 1TET C11 13 1.198 2.721 0.937 - 1TET C12 14 1.090 2.804 0.910 - 1TET C13 15 1.195 2.945 0.570 - 1TET C14 16 1.088 2.929 0.473 - 1TET C15 17 1.098 2.998 0.354 - 1TET C16 18 1.202 3.091 0.324 - 1TET C17 19 1.301 3.106 0.418 - 1TET C18 20 1.297 3.029 0.539 - 1TET C19 21 1.414 3.205 0.397 - 1TET N1 22 1.535 3.137 0.373 - 1TET C20 23 1.440 3.304 0.512 - 1TET C21 24 0.826 2.886 0.795 - 1TET C22 25 0.702 2.941 0.778 - 1TET H1 26 0.817 3.230 0.628 - 1TET H2 27 1.028 3.128 0.675 - 1TET H3 28 1.385 2.782 0.667 - 1TET H4 29 1.505 2.586 0.687 - 1TET H5 30 1.359 2.490 0.716 - 1TET H6 31 1.501 2.446 0.810 - 1TET H7 32 1.205 2.667 1.031 - 1TET H8 33 1.018 2.824 0.988 - 1TET H9 34 1.007 2.860 0.492 - 1TET H10 35 1.019 2.975 0.283 - 1TET H11 36 1.191 3.147 0.232 - 1TET H12 37 1.370 3.047 0.617 - 1TET H13 38 1.392 3.261 0.305 - 1TET H14 39 1.536 3.038 0.398 - 1TET H15 40 1.449 3.259 0.611 - 1TET H16 41 1.353 3.369 0.521 - 1TET H17 42 1.530 3.362 0.493 - 1TET H18 43 0.836 2.786 0.835 - 1TET H19 44 0.615 2.888 0.814 - 2TET C23 45 1.633 3.175 0.276 - 2TET O3 46 1.630 3.286 0.235 - 2TET C24 47 1.734 3.079 0.239 - 2TET C25 48 1.822 3.111 0.130 - 2TET C26 49 1.909 3.023 0.076 - 2TET C27 50 1.912 2.884 0.117 - 2TET C28 51 2.012 2.791 0.055 - 2TET C29 52 2.012 2.763 -0.082 - 2TET C30 53 2.100 2.662 -0.125 - 2TET C31 54 2.190 2.603 -0.032 - 2TET O4 55 2.283 2.512 -0.069 - 2TET C32 56 2.339 2.534 -0.198 - 2TET C33 57 2.193 2.635 0.102 - 2TET C34 58 2.095 2.726 0.147 - 2TET C35 59 1.918 2.821 -0.182 - 2TET C36 60 1.970 2.864 -0.305 - 2TET C37 61 1.894 2.931 -0.398 - 2TET C38 62 1.756 2.931 -0.380 - 2TET C39 63 1.698 2.879 -0.265 - 2TET C40 64 1.779 2.820 -0.162 - 2TET C41 65 1.546 2.872 -0.247 - 2TET N2 66 1.497 2.805 -0.366 - 2TET C42 67 1.489 3.016 -0.231 - 2TET C43 68 1.824 2.848 0.216 - 2TET C44 69 1.737 2.941 0.280 - 2TET H20 70 1.828 3.211 0.088 - 2TET H21 71 1.978 3.056 -0.001 - 2TET H22 72 2.099 2.625 -0.227 - 2TET H23 73 2.436 2.483 -0.204 - 2TET H24 74 2.366 2.637 -0.220 - 2TET H25 75 2.282 2.486 -0.278 - 2TET H26 76 2.261 2.587 0.171 - 2TET H27 77 2.086 2.742 0.254 - 2TET H28 78 2.075 2.858 -0.328 - 2TET H29 79 1.936 2.973 -0.488 - 2TET H30 80 1.689 2.975 -0.454 - 2TET H31 81 1.728 2.788 -0.070 - 2TET H32 82 1.527 2.817 -0.154 - 2TET H33 83 1.502 2.849 -0.458 - 2TET H34 84 1.380 3.011 -0.226 - 2TET H35 85 1.515 3.075 -0.320 - 2TET H36 86 1.530 3.061 -0.140 - 2TET H37 87 1.826 2.744 0.247 - 2TET H38 88 1.667 2.912 0.359 - 3TET C45 89 1.448 2.671 -0.368 - 3TET O5 90 1.441 2.611 -0.262 - 3TET C46 91 1.400 2.613 -0.494 - 3TET C47 92 1.413 2.476 -0.513 - 3TET C48 93 1.378 2.413 -0.633 - 3TET C49 94 1.335 2.491 -0.743 - 3TET C50 95 1.299 2.423 -0.873 - 3TET C51 96 1.355 2.470 -0.998 - 3TET C52 97 1.324 2.385 -1.110 - 3TET C53 98 1.246 2.274 -1.110 - 3TET O6 99 1.226 2.210 -1.227 - 3TET C54 100 1.154 2.084 -1.226 - 3TET C55 101 1.189 2.238 -0.986 - 3TET C56 102 1.219 2.310 -0.870 - 3TET C57 103 1.428 2.593 -1.020 - 3TET C58 104 1.396 2.673 -1.133 - 3TET C59 105 1.475 2.785 -1.163 - 3TET C60 106 1.584 2.822 -1.082 - 3TET C61 107 1.615 2.749 -0.963 - 3TET C62 108 1.536 2.634 -0.940 - 3TET C63 109 1.730 2.790 -0.871 - 3TET N3 110 1.710 2.934 -0.836 - 3TET C64 111 1.861 2.775 -0.938 - 3TET C65 112 1.323 2.629 -0.720 - 3TET C66 113 1.353 2.693 -0.598 - 3TET H39 114 1.447 2.423 -0.426 - 3TET H40 115 1.397 2.307 -0.628 - 3TET H41 116 1.368 2.417 -1.203 - 3TET H42 117 1.218 2.006 -1.183 - 3TET H43 118 1.132 2.046 -1.326 - 3TET H44 119 1.058 2.086 -1.173 - 3TET H45 120 1.118 2.156 -0.983 - 3TET H46 121 1.170 2.282 -0.776 - 3TET H47 122 1.318 2.647 -1.204 - 3TET H48 123 1.447 2.841 -1.253 - 3TET H49 124 1.636 2.916 -1.101 - 3TET H50 125 1.559 2.562 -0.862 - 3TET H51 126 1.716 2.732 -0.779 - 3TET H52 127 1.762 2.999 -0.895 - 3TET H53 128 1.865 2.820 -1.037 - 3TET H54 129 1.892 2.672 -0.955 - 3TET H55 130 1.936 2.826 -0.876 - 3TET H56 131 1.275 2.683 -0.801 - 3TET H57 132 1.350 2.801 -0.587 - 4TET C67 133 1.644 2.979 -0.727 - 4TET O7 134 1.583 2.907 -0.656 - 4TET C68 135 1.637 3.127 -0.698 - 4TET C69 136 1.714 3.221 -0.767 - 4TET C70 137 1.714 3.357 -0.732 - 4TET C71 138 1.633 3.396 -0.621 - 4TET C72 139 1.633 3.537 -0.573 - 4TET C73 140 1.620 3.579 -0.435 - 4TET C74 141 1.623 3.719 -0.407 - 4TET C75 142 1.635 3.814 -0.505 - 4TET O8 143 1.641 3.945 -0.468 - 4TET C76 144 1.557 4.032 -0.547 - 4TET C77 145 1.650 3.773 -0.636 - 4TET C78 146 1.650 3.638 -0.670 - 4TET C79 147 1.616 3.481 -0.321 - 4TET C80 148 1.713 3.384 -0.300 - 4TET C81 149 1.700 3.306 -0.190 - 4TET C82 150 1.597 3.324 -0.100 - 4TET C83 151 1.504 3.425 -0.116 - 4TET C84 152 1.513 3.503 -0.230 - 4TET C85 153 1.386 3.443 -0.033 - 4TET N4 154 1.415 3.467 0.108 - 4TET C86 155 1.299 3.322 -0.048 - 4TET C87 156 1.545 3.304 -0.565 - 4TET C88 157 1.545 3.171 -0.606 - 4TET H58 158 1.777 3.197 -0.852 - 4TET H59 159 1.782 3.426 -0.779 - 4TET H60 160 1.605 3.749 -0.304 - 4TET H61 161 1.584 4.135 -0.521 - 4TET H62 162 1.451 4.025 -0.522 - 4TET H63 163 1.572 4.020 -0.654 - 4TET H64 164 1.666 3.839 -0.721 - 4TET H65 165 1.676 3.618 -0.774 - 4TET H66 166 1.797 3.377 -0.368 - 4TET H67 167 1.779 3.233 -0.172 - 4TET H68 168 1.583 3.249 -0.023 - 4TET H69 169 1.444 3.586 -0.247 - 4TET H70 170 1.323 3.522 -0.076 - 4TET H71 171 1.475 3.405 0.162 - 4TET H72 172 1.290 3.299 -0.154 - 4TET H73 173 1.200 3.352 -0.010 - 4TET H74 174 1.345 3.240 0.007 - 4TET H75 175 1.477 3.333 -0.486 - 4TET H76 176 1.480 3.104 -0.550 - 5CAP C89 177 0.326 3.118 0.689 - 5CAP O9 178 0.447 3.058 0.727 - 5CAP H77 179 0.306 3.203 0.754 - 5CAP H78 180 0.249 3.042 0.709 - 5CAP H79 181 0.328 3.136 0.580 - 6CAP C90 182 1.545 3.817 0.351 - 6CAP C91 183 1.434 3.713 0.372 - 6CAP C92 184 1.295 3.765 0.358 - 6CAP C93 185 1.438 3.668 0.519 - 6CAP O10 186 1.469 3.596 0.291 - 6CAP C94 187 1.425 3.595 0.163 - 6CAP O11 188 1.411 3.689 0.087 - 6CAP H80 189 1.637 3.767 0.380 - 6CAP H81 190 1.533 3.906 0.413 - 6CAP H82 191 1.541 3.853 0.248 - 6CAP H83 192 1.279 3.806 0.258 - 6CAP H84 193 1.287 3.846 0.431 - 6CAP H85 194 1.219 3.688 0.378 - 6CAP H86 195 1.429 3.754 0.587 - 6CAP H87 196 1.360 3.592 0.534 - 6CAP H88 197 1.536 3.627 0.546 - 4.32540 4.32540 4.32540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 297600.0 - 197 - 1TET C1 1 0.803 3.414 0.994 - 1TET O1 2 0.873 3.504 1.037 - 1TET C2 3 0.866 3.295 0.928 - 1TET C3 4 1.000 3.280 0.907 - 1TET C4 5 1.056 3.163 0.856 - 1TET C5 6 0.973 3.060 0.810 - 1TET C6 7 1.036 2.931 0.774 - 1TET C7 8 1.118 2.917 0.659 - 1TET C8 9 1.172 2.791 0.626 - 1TET C9 10 1.133 2.673 0.700 - 1TET O2 11 1.173 2.548 0.687 - 1TET C10 12 1.303 2.525 0.629 - 1TET C11 13 1.052 2.686 0.815 - 1TET C12 14 1.000 2.812 0.845 - 1TET C13 15 1.163 3.030 0.579 - 1TET C14 16 1.071 3.107 0.513 - 1TET C15 17 1.113 3.212 0.434 - 1TET C16 18 1.249 3.243 0.427 - 1TET C17 19 1.343 3.162 0.492 - 1TET C18 20 1.300 3.055 0.568 - 1TET C19 21 1.496 3.195 0.481 - 1TET N1 22 1.578 3.090 0.415 - 1TET C20 23 1.562 3.223 0.614 - 1TET C21 24 0.836 3.079 0.819 - 1TET C22 25 0.782 3.192 0.877 - 1TET H1 26 1.068 3.360 0.934 - 1TET H2 27 1.162 3.144 0.845 - 1TET H3 28 1.240 2.768 0.545 - 1TET H4 29 1.329 2.419 0.636 - 1TET H5 30 1.379 2.591 0.672 - 1TET H6 31 1.285 2.554 0.525 - 1TET H7 32 1.023 2.599 0.872 - 1TET H8 33 0.924 2.830 0.921 - 1TET H9 34 0.966 3.085 0.529 - 1TET H10 35 1.032 3.272 0.393 - 1TET H11 36 1.286 3.339 0.391 - 1TET H12 37 1.377 2.998 0.620 - 1TET H13 38 1.499 3.286 0.421 - 1TET H14 39 1.629 3.021 0.470 - 1TET H15 40 1.563 3.129 0.669 - 1TET H16 41 1.498 3.295 0.666 - 1TET H17 42 1.663 3.263 0.611 - 1TET H18 43 0.772 3.002 0.775 - 1TET H19 44 0.674 3.198 0.881 - 2TET C23 45 1.592 3.086 0.280 - 2TET O3 46 1.533 3.171 0.212 - 2TET C24 47 1.685 2.991 0.217 - 2TET C25 48 1.748 3.031 0.100 - 2TET C26 49 1.841 2.952 0.033 - 2TET C27 50 1.869 2.824 0.082 - 2TET C28 51 1.974 2.738 0.030 - 2TET C29 52 2.011 2.729 -0.106 - 2TET C30 53 2.124 2.663 -0.140 - 2TET C31 54 2.221 2.614 -0.051 - 2TET O4 55 2.323 2.527 -0.080 - 2TET C32 56 2.347 2.493 -0.216 - 2TET C33 57 2.187 2.622 0.084 - 2TET C34 58 2.065 2.678 0.121 - 2TET C35 59 1.926 2.783 -0.222 - 2TET C36 60 1.985 2.845 -0.337 - 2TET C37 61 1.912 2.893 -0.448 - 2TET C38 62 1.775 2.864 -0.454 - 2TET C39 63 1.713 2.804 -0.341 - 2TET C40 64 1.790 2.776 -0.225 - 2TET C41 65 1.566 2.775 -0.339 - 2TET N2 66 1.520 2.722 -0.469 - 2TET C42 67 1.497 2.903 -0.306 - 2TET C43 68 1.809 2.779 0.205 - 2TET C44 69 1.716 2.866 0.271 - 2TET H20 70 1.733 3.134 0.065 - 2TET H21 71 1.896 2.996 -0.049 - 2TET H22 72 2.152 2.641 -0.243 - 2TET H23 73 2.347 2.576 -0.287 - 2TET H24 74 2.272 2.416 -0.242 - 2TET H25 75 2.446 2.449 -0.226 - 2TET H26 76 2.264 2.584 0.150 - 2TET H27 77 2.054 2.677 0.229 - 2TET H28 78 2.093 2.860 -0.338 - 2TET H29 79 1.958 2.948 -0.529 - 2TET H30 80 1.715 2.901 -0.536 - 2TET H31 81 1.743 2.727 -0.140 - 2TET H32 82 1.544 2.704 -0.259 - 2TET H33 83 1.517 2.781 -0.552 - 2TET H34 84 1.535 2.985 -0.368 - 2TET H35 85 1.509 2.933 -0.201 - 2TET H36 86 1.388 2.903 -0.319 - 2TET H37 87 1.821 2.676 0.239 - 2TET H38 88 1.659 2.845 0.361 - 3TET C45 89 1.494 2.585 -0.483 - 3TET O5 90 1.523 2.506 -0.391 - 3TET C46 91 1.438 2.542 -0.606 - 3TET C47 92 1.466 2.417 -0.656 - 3TET C48 93 1.409 2.373 -0.777 - 3TET C49 94 1.325 2.456 -0.852 - 3TET C50 95 1.286 2.407 -0.983 - 3TET C51 96 1.309 2.482 -1.098 - 3TET C52 97 1.269 2.423 -1.223 - 3TET C53 98 1.209 2.298 -1.231 - 3TET O6 99 1.160 2.249 -1.350 - 3TET C54 100 1.092 2.125 -1.368 - 3TET C55 101 1.199 2.223 -1.111 - 3TET C56 102 1.237 2.276 -0.991 - 3TET C57 103 1.366 2.619 -1.099 - 3TET C58 104 1.308 2.721 -1.170 - 3TET C59 105 1.359 2.854 -1.172 - 3TET C60 106 1.473 2.884 -1.098 - 3TET C61 107 1.533 2.778 -1.025 - 3TET C62 108 1.479 2.651 -1.027 - 3TET C63 109 1.651 2.803 -0.938 - 3TET N3 110 1.659 2.937 -0.874 - 3TET C64 111 1.777 2.782 -1.023 - 3TET C65 112 1.288 2.580 -0.798 - 3TET C66 113 1.342 2.620 -0.675 - 3TET H39 114 1.541 2.353 -0.610 - 3TET H40 115 1.443 2.276 -0.811 - 3TET H41 116 1.264 2.478 -1.317 - 3TET H42 117 1.067 2.096 -1.470 - 3TET H43 118 0.995 2.136 -1.317 - 3TET H44 119 1.151 2.039 -1.332 - 3TET H45 120 1.164 2.120 -1.112 - 3TET H46 121 1.220 2.227 -0.896 - 3TET H47 122 1.218 2.714 -1.229 - 3TET H48 123 1.318 2.932 -1.235 - 3TET H49 124 1.509 2.985 -1.085 - 3TET H50 125 1.533 2.575 -0.970 - 3TET H51 126 1.654 2.736 -0.853 - 3TET H52 127 1.719 3.007 -0.919 - 3TET H53 128 1.784 2.859 -1.100 - 3TET H54 129 1.761 2.688 -1.078 - 3TET H55 130 1.868 2.767 -0.964 - 3TET H56 131 1.227 2.642 -0.864 - 3TET H57 132 1.315 2.719 -0.641 - 4TET C67 133 1.577 2.976 -0.772 - 4TET O7 134 1.499 2.893 -0.724 - 4TET C68 135 1.583 3.110 -0.722 - 4TET C69 136 1.707 3.183 -0.739 - 4TET C70 137 1.721 3.309 -0.680 - 4TET C71 138 1.613 3.375 -0.615 - 4TET C72 139 1.629 3.514 -0.558 - 4TET C73 140 1.614 3.544 -0.419 - 4TET C74 141 1.632 3.675 -0.378 - 4TET C75 142 1.650 3.782 -0.466 - 4TET O8 143 1.671 3.915 -0.431 - 4TET C76 144 1.620 3.951 -0.301 - 4TET C77 145 1.674 3.746 -0.598 - 4TET C78 146 1.667 3.618 -0.644 - 4TET C79 147 1.584 3.444 -0.317 - 4TET C80 148 1.641 3.316 -0.315 - 4TET C81 149 1.616 3.232 -0.215 - 4TET C82 150 1.524 3.264 -0.113 - 4TET C83 151 1.458 3.383 -0.113 - 4TET C84 152 1.494 3.480 -0.210 - 4TET C85 153 1.356 3.417 -0.010 - 4TET N4 154 1.409 3.427 0.128 - 4TET C86 155 1.246 3.319 -0.012 - 4TET C87 156 1.493 3.299 -0.598 - 4TET C88 157 1.479 3.171 -0.646 - 4TET H58 158 1.787 3.143 -0.799 - 4TET H59 159 1.814 3.365 -0.683 - 4TET H60 160 1.626 3.695 -0.272 - 4TET H61 161 1.640 4.057 -0.284 - 4TET H62 162 1.680 3.894 -0.232 - 4TET H63 163 1.510 3.950 -0.298 - 4TET H64 164 1.699 3.828 -0.666 - 4TET H65 165 1.674 3.608 -0.751 - 4TET H66 166 1.707 3.292 -0.398 - 4TET H67 167 1.656 3.131 -0.206 - 4TET H68 168 1.500 3.191 -0.037 - 4TET H69 169 1.454 3.581 -0.208 - 4TET H70 170 1.312 3.514 -0.039 - 4TET H71 171 1.454 3.343 0.168 - 4TET H72 172 1.192 3.307 -0.106 - 4TET H73 173 1.168 3.346 0.060 - 4TET H74 174 1.281 3.223 0.025 - 4TET H75 175 1.411 3.343 -0.543 - 4TET H76 176 1.383 3.122 -0.635 - 5CAP C89 177 0.605 3.539 1.036 - 5CAP O9 178 0.666 3.415 1.001 - 5CAP H77 179 0.498 3.533 1.018 - 5CAP H78 180 0.650 3.614 0.970 - 5CAP H79 181 0.626 3.569 1.139 - 6CAP C90 182 1.543 3.775 0.361 - 6CAP C91 183 1.491 3.642 0.419 - 6CAP C92 184 1.357 3.666 0.490 - 6CAP C93 185 1.602 3.605 0.525 - 6CAP O10 186 1.484 3.533 0.321 - 6CAP C94 187 1.404 3.540 0.211 - 6CAP O11 188 1.332 3.637 0.178 - 6CAP H80 189 1.619 3.760 0.284 - 6CAP H81 190 1.587 3.833 0.442 - 6CAP H82 191 1.455 3.820 0.317 - 6CAP H83 192 1.328 3.577 0.543 - 6CAP H84 193 1.278 3.697 0.421 - 6CAP H85 194 1.362 3.753 0.557 - 6CAP H86 195 1.700 3.613 0.475 - 6CAP H87 196 1.586 3.668 0.614 - 6CAP H88 197 1.601 3.501 0.561 - 4.32361 4.32361 4.32361 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 297800.0 - 197 - 1TET C1 1 0.699 3.276 0.845 - 1TET O1 2 0.745 3.387 0.867 - 1TET C2 3 0.788 3.170 0.795 - 1TET C3 4 0.927 3.187 0.797 - 1TET C4 5 1.017 3.082 0.765 - 1TET C5 6 0.976 2.956 0.745 - 1TET C6 7 1.065 2.844 0.716 - 1TET C7 8 1.164 2.850 0.618 - 1TET C8 9 1.245 2.739 0.597 - 1TET C9 10 1.233 2.625 0.676 - 1TET O2 11 1.320 2.523 0.661 - 1TET C10 12 1.458 2.545 0.634 - 1TET C11 13 1.132 2.613 0.770 - 1TET C12 14 1.050 2.721 0.786 - 1TET C13 15 1.193 2.969 0.534 - 1TET C14 16 1.091 3.018 0.458 - 1TET C15 17 1.105 3.131 0.376 - 1TET C16 18 1.226 3.204 0.387 - 1TET C17 19 1.332 3.158 0.471 - 1TET C18 20 1.316 3.035 0.530 - 1TET C19 21 1.458 3.230 0.478 - 1TET N1 22 1.565 3.153 0.419 - 1TET C20 23 1.497 3.262 0.626 - 1TET C21 24 0.838 2.930 0.750 - 1TET C22 25 0.745 3.035 0.775 - 1TET H1 26 0.961 3.284 0.830 - 1TET H2 27 1.123 3.107 0.763 - 1TET H3 28 1.317 2.739 0.516 - 1TET H4 29 1.468 2.608 0.545 - 1TET H5 30 1.502 2.446 0.619 - 1TET H6 31 1.513 2.586 0.719 - 1TET H7 32 1.127 2.521 0.826 - 1TET H8 33 0.989 2.716 0.877 - 1TET H9 34 0.990 2.981 0.454 - 1TET H10 35 1.029 3.151 0.303 - 1TET H11 36 1.236 3.292 0.325 - 1TET H12 37 1.396 3.008 0.599 - 1TET H13 38 1.441 3.323 0.422 - 1TET H14 39 1.565 3.055 0.446 - 1TET H15 40 1.590 3.320 0.628 - 1TET H16 41 1.509 3.171 0.683 - 1TET H17 42 1.413 3.320 0.667 - 1TET H18 43 0.811 2.826 0.740 - 1TET H19 44 0.641 3.004 0.779 - 2TET C23 45 1.645 3.188 0.311 - 2TET O3 46 1.635 3.298 0.268 - 2TET C24 47 1.730 3.090 0.244 - 2TET C25 48 1.828 3.136 0.145 - 2TET C26 49 1.907 3.043 0.073 - 2TET C27 50 1.888 2.906 0.092 - 2TET C28 51 1.975 2.816 0.026 - 2TET C29 52 1.963 2.798 -0.109 - 2TET C30 53 2.059 2.715 -0.175 - 2TET C31 54 2.163 2.644 -0.103 - 2TET O4 55 2.273 2.575 -0.153 - 2TET C32 56 2.311 2.586 -0.297 - 2TET C33 57 2.156 2.653 0.038 - 2TET C34 58 2.063 2.735 0.102 - 2TET C35 59 1.857 2.862 -0.194 - 2TET C36 60 1.886 2.952 -0.304 - 2TET C37 61 1.784 2.998 -0.384 - 2TET C38 62 1.653 2.955 -0.364 - 2TET C39 63 1.622 2.864 -0.266 - 2TET C40 64 1.721 2.825 -0.171 - 2TET C41 65 1.481 2.809 -0.253 - 2TET N2 66 1.446 2.745 -0.376 - 2TET C42 67 1.386 2.919 -0.230 - 2TET C43 68 1.806 2.863 0.194 - 2TET C44 69 1.725 2.956 0.268 - 2TET H20 70 1.836 3.241 0.120 - 2TET H21 71 1.984 3.079 0.007 - 2TET H22 72 2.068 2.703 -0.283 - 2TET H23 73 2.257 2.514 -0.360 - 2TET H24 74 2.419 2.575 -0.309 - 2TET H25 75 2.287 2.685 -0.338 - 2TET H26 76 2.228 2.607 0.104 - 2TET H27 77 2.065 2.741 0.210 - 2TET H28 78 1.991 2.971 -0.323 - 2TET H29 79 1.819 3.060 -0.464 - 2TET H30 80 1.573 2.976 -0.434 - 2TET H31 81 1.705 2.754 -0.091 - 2TET H32 82 1.483 2.741 -0.168 - 2TET H33 83 1.450 2.799 -0.463 - 2TET H34 84 1.396 3.006 -0.296 - 2TET H35 85 1.404 2.951 -0.127 - 2TET H36 86 1.283 2.882 -0.242 - 2TET H37 87 1.798 2.757 0.216 - 2TET H38 88 1.654 2.923 0.344 - 3TET C45 89 1.405 2.610 -0.386 - 3TET O5 90 1.413 2.538 -0.286 - 3TET C46 91 1.367 2.554 -0.519 - 3TET C47 92 1.400 2.415 -0.550 - 3TET C48 93 1.375 2.368 -0.684 - 3TET C49 94 1.326 2.447 -0.786 - 3TET C50 95 1.306 2.390 -0.920 - 3TET C51 96 1.342 2.457 -1.042 - 3TET C52 97 1.322 2.388 -1.158 - 3TET C53 98 1.262 2.263 -1.171 - 3TET O6 99 1.245 2.196 -1.288 - 3TET C54 100 1.325 2.232 -1.405 - 3TET C55 101 1.218 2.202 -1.054 - 3TET C56 102 1.239 2.266 -0.930 - 3TET C57 103 1.408 2.594 -1.050 - 3TET C58 104 1.361 2.686 -1.145 - 3TET C59 105 1.417 2.813 -1.143 - 3TET C60 106 1.525 2.844 -1.060 - 3TET C61 107 1.572 2.751 -0.970 - 3TET C62 108 1.513 2.627 -0.967 - 3TET C63 109 1.680 2.778 -0.864 - 3TET N3 110 1.687 2.913 -0.814 - 3TET C64 111 1.815 2.747 -0.925 - 3TET C65 112 1.293 2.580 -0.749 - 3TET C66 113 1.310 2.634 -0.622 - 3TET H39 114 1.438 2.351 -0.471 - 3TET H40 115 1.404 2.265 -0.697 - 3TET H41 116 1.345 2.441 -1.251 - 3TET H42 117 1.305 2.333 -1.441 - 3TET H43 118 1.310 2.163 -1.488 - 3TET H44 119 1.432 2.229 -1.381 - 3TET H45 120 1.182 2.101 -1.073 - 3TET H46 121 1.215 2.214 -0.838 - 3TET H47 122 1.280 2.665 -1.214 - 3TET H48 123 1.380 2.887 -1.214 - 3TET H49 124 1.570 2.942 -1.067 - 3TET H50 125 1.544 2.555 -0.893 - 3TET H51 126 1.673 2.713 -0.776 - 3TET H52 127 1.732 2.980 -0.876 - 3TET H53 128 1.830 2.820 -1.004 - 3TET H54 129 1.816 2.652 -0.979 - 3TET H55 130 1.895 2.742 -0.850 - 3TET H56 131 1.264 2.653 -0.826 - 3TET H57 132 1.286 2.737 -0.600 - 4TET C67 133 1.593 2.974 -0.733 - 4TET O7 134 1.508 2.908 -0.681 - 4TET C68 135 1.601 3.114 -0.690 - 4TET C69 136 1.709 3.194 -0.729 - 4TET C70 137 1.719 3.328 -0.687 - 4TET C71 138 1.625 3.380 -0.594 - 4TET C72 139 1.642 3.524 -0.550 - 4TET C73 140 1.638 3.564 -0.417 - 4TET C74 141 1.639 3.702 -0.379 - 4TET C75 142 1.661 3.794 -0.481 - 4TET O8 143 1.655 3.930 -0.448 - 4TET C76 144 1.717 4.018 -0.544 - 4TET C77 145 1.684 3.757 -0.614 - 4TET C78 146 1.672 3.622 -0.645 - 4TET C79 147 1.631 3.463 -0.299 - 4TET C80 148 1.713 3.353 -0.293 - 4TET C81 149 1.702 3.257 -0.194 - 4TET C82 150 1.602 3.275 -0.096 - 4TET C83 151 1.511 3.383 -0.103 - 4TET C84 152 1.529 3.476 -0.205 - 4TET C85 153 1.394 3.404 -0.011 - 4TET N4 154 1.450 3.454 0.117 - 4TET C86 155 1.317 3.277 0.030 - 4TET C87 156 1.520 3.298 -0.552 - 4TET C88 157 1.510 3.164 -0.592 - 4TET H58 158 1.780 3.150 -0.798 - 4TET H59 159 1.802 3.384 -0.728 - 4TET H60 160 1.631 3.727 -0.274 - 4TET H61 161 1.815 3.975 -0.566 - 4TET H62 162 1.727 4.121 -0.509 - 4TET H63 163 1.657 4.030 -0.635 - 4TET H64 164 1.696 3.823 -0.699 - 4TET H65 165 1.685 3.598 -0.750 - 4TET H66 166 1.780 3.335 -0.375 - 4TET H67 167 1.761 3.167 -0.202 - 4TET H68 168 1.591 3.193 -0.025 - 4TET H69 169 1.468 3.567 -0.212 - 4TET H70 170 1.330 3.479 -0.056 - 4TET H71 171 1.528 3.397 0.150 - 4TET H72 172 1.377 3.203 0.084 - 4TET H73 173 1.274 3.230 -0.059 - 4TET H74 174 1.233 3.304 0.096 - 4TET H75 175 1.446 3.337 -0.482 - 4TET H76 176 1.424 3.111 -0.553 - 5CAP C89 177 0.483 3.345 0.901 - 5CAP O9 178 0.567 3.242 0.854 - 5CAP H77 179 0.388 3.327 0.850 - 5CAP H78 180 0.516 3.447 0.875 - 5CAP H79 181 0.476 3.339 1.010 - 6CAP C90 182 1.381 3.789 0.388 - 6CAP C91 183 1.408 3.644 0.429 - 6CAP C92 184 1.276 3.582 0.475 - 6CAP C93 185 1.503 3.640 0.548 - 6CAP O10 186 1.468 3.560 0.320 - 6CAP C94 187 1.409 3.557 0.196 - 6CAP O11 188 1.328 3.635 0.151 - 6CAP H80 189 1.284 3.809 0.340 - 6CAP H81 190 1.455 3.822 0.316 - 6CAP H82 191 1.384 3.854 0.477 - 6CAP H83 192 1.278 3.473 0.474 - 6CAP H84 193 1.191 3.615 0.415 - 6CAP H85 194 1.255 3.610 0.579 - 6CAP H86 195 1.593 3.690 0.513 - 6CAP H87 196 1.464 3.699 0.631 - 6CAP H88 197 1.529 3.539 0.582 - 4.32539 4.32539 4.32539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298200.0 - 197 - 1TET C1 1 0.945 3.322 1.143 - 1TET O1 2 0.997 3.433 1.127 - 1TET C2 3 0.995 3.213 1.055 - 1TET C3 4 1.118 3.212 0.989 - 1TET C4 5 1.158 3.103 0.904 - 1TET C5 6 1.074 2.989 0.896 - 1TET C6 7 1.116 2.867 0.818 - 1TET C7 8 1.153 2.865 0.685 - 1TET C8 9 1.204 2.747 0.624 - 1TET C9 10 1.217 2.626 0.688 - 1TET O2 11 1.271 2.525 0.622 - 1TET C10 12 1.308 2.406 0.699 - 1TET C11 13 1.168 2.625 0.821 - 1TET C12 14 1.120 2.743 0.885 - 1TET C13 15 1.141 2.986 0.608 - 1TET C14 16 1.019 3.059 0.604 - 1TET C15 17 1.011 3.177 0.531 - 1TET C16 18 1.119 3.222 0.455 - 1TET C17 19 1.238 3.160 0.459 - 1TET C18 20 1.250 3.041 0.533 - 1TET C19 21 1.364 3.214 0.391 - 1TET N1 22 1.442 3.111 0.329 - 1TET C20 23 1.451 3.290 0.497 - 1TET C21 24 0.954 2.993 0.957 - 1TET C22 25 0.909 3.101 1.040 - 1TET H1 26 1.183 3.299 0.991 - 1TET H2 27 1.250 3.108 0.847 - 1TET H3 28 1.240 2.748 0.521 - 1TET H4 29 1.225 2.360 0.753 - 1TET H5 30 1.382 2.431 0.775 - 1TET H6 31 1.352 2.328 0.635 - 1TET H7 32 1.171 2.535 0.881 - 1TET H8 33 1.090 2.740 0.989 - 1TET H9 34 0.929 3.026 0.657 - 1TET H10 35 0.917 3.232 0.526 - 1TET H11 36 1.102 3.306 0.388 - 1TET H12 37 1.343 2.983 0.537 - 1TET H13 38 1.330 3.280 0.311 - 1TET H14 39 1.467 3.034 0.390 - 1TET H15 40 1.518 3.361 0.448 - 1TET H16 41 1.510 3.220 0.556 - 1TET H17 42 1.383 3.344 0.564 - 1TET H18 43 0.893 2.903 0.949 - 1TET H19 44 0.816 3.096 1.098 - 2TET C23 45 1.533 3.140 0.226 - 2TET O3 46 1.547 3.258 0.191 - 2TET C24 47 1.625 3.039 0.175 - 2TET C25 48 1.744 3.077 0.112 - 2TET C26 49 1.834 2.983 0.072 - 2TET C27 50 1.814 2.847 0.092 - 2TET C28 51 1.905 2.742 0.043 - 2TET C29 52 1.945 2.736 -0.096 - 2TET C30 53 2.048 2.653 -0.133 - 2TET C31 54 2.123 2.586 -0.035 - 2TET O4 55 2.245 2.520 -0.056 - 2TET C32 56 2.346 2.595 -0.134 - 2TET C33 57 2.074 2.579 0.093 - 2TET C34 58 1.963 2.660 0.138 - 2TET C35 59 1.866 2.807 -0.198 - 2TET C36 60 1.925 2.893 -0.293 - 2TET C37 61 1.854 2.951 -0.397 - 2TET C38 62 1.714 2.928 -0.411 - 2TET C39 63 1.656 2.835 -0.323 - 2TET C40 64 1.728 2.774 -0.220 - 2TET C41 65 1.510 2.794 -0.327 - 2TET N2 66 1.485 2.742 -0.461 - 2TET C42 67 1.430 2.919 -0.294 - 2TET C43 68 1.697 2.803 0.158 - 2TET C44 69 1.605 2.901 0.198 - 2TET H20 70 1.765 3.181 0.090 - 2TET H21 71 1.924 3.015 0.019 - 2TET H22 72 2.076 2.649 -0.237 - 2TET H23 73 2.402 2.659 -0.063 - 2TET H24 74 2.301 2.651 -0.216 - 2TET H25 75 2.427 2.530 -0.170 - 2TET H26 76 2.127 2.517 0.165 - 2TET H27 77 1.930 2.657 0.241 - 2TET H28 78 2.031 2.915 -0.285 - 2TET H29 79 1.912 3.017 -0.462 - 2TET H30 80 1.659 2.983 -0.488 - 2TET H31 81 1.692 2.696 -0.152 - 2TET H32 82 1.483 2.720 -0.250 - 2TET H33 83 1.493 2.805 -0.540 - 2TET H34 84 1.326 2.890 -0.272 - 2TET H35 85 1.437 2.990 -0.376 - 2TET H36 86 1.467 2.964 -0.202 - 2TET H37 87 1.677 2.700 0.184 - 2TET H38 88 1.513 2.865 0.245 - 3TET C45 89 1.466 2.609 -0.485 - 3TET O5 90 1.476 2.525 -0.399 - 3TET C46 91 1.416 2.569 -0.621 - 3TET C47 92 1.438 2.438 -0.654 - 3TET C48 93 1.398 2.381 -0.776 - 3TET C49 94 1.321 2.459 -0.861 - 3TET C50 95 1.292 2.417 -0.997 - 3TET C51 96 1.312 2.503 -1.111 - 3TET C52 97 1.272 2.456 -1.238 - 3TET C53 98 1.217 2.327 -1.261 - 3TET O6 99 1.182 2.291 -1.388 - 3TET C54 100 1.270 2.331 -1.492 - 3TET C55 101 1.195 2.247 -1.147 - 3TET C56 102 1.236 2.289 -1.022 - 3TET C57 103 1.389 2.628 -1.097 - 3TET C58 104 1.345 2.739 -1.162 - 3TET C59 105 1.418 2.858 -1.164 - 3TET C60 106 1.530 2.873 -1.083 - 3TET C61 107 1.577 2.761 -1.013 - 3TET C62 108 1.511 2.637 -1.028 - 3TET C63 109 1.689 2.776 -0.913 - 3TET N3 110 1.698 2.907 -0.855 - 3TET C64 111 1.815 2.729 -0.987 - 3TET C65 112 1.286 2.587 -0.818 - 3TET C66 113 1.338 2.642 -0.704 - 3TET H39 114 1.489 2.370 -0.586 - 3TET H40 115 1.427 2.278 -0.798 - 3TET H41 116 1.281 2.525 -1.321 - 3TET H42 117 1.222 2.291 -1.582 - 3TET H43 118 1.369 2.285 -1.481 - 3TET H44 119 1.279 2.440 -1.497 - 3TET H45 120 1.157 2.148 -1.162 - 3TET H46 121 1.209 2.220 -0.943 - 3TET H47 122 1.256 2.753 -1.224 - 3TET H48 123 1.391 2.948 -1.218 - 3TET H49 124 1.581 2.968 -1.075 - 3TET H50 125 1.538 2.545 -0.977 - 3TET H51 126 1.673 2.705 -0.831 - 3TET H52 127 1.760 2.978 -0.893 - 3TET H53 128 1.836 2.769 -1.087 - 3TET H54 129 1.813 2.619 -0.988 - 3TET H55 130 1.903 2.748 -0.925 - 3TET H56 131 1.220 2.642 -0.885 - 3TET H57 132 1.310 2.742 -0.674 - 4TET C67 133 1.604 2.958 -0.768 - 4TET O7 134 1.517 2.889 -0.720 - 4TET C68 135 1.617 3.099 -0.726 - 4TET C69 136 1.729 3.173 -0.755 - 4TET C70 137 1.752 3.302 -0.709 - 4TET C71 138 1.663 3.363 -0.623 - 4TET C72 139 1.689 3.493 -0.570 - 4TET C73 140 1.658 3.528 -0.438 - 4TET C74 141 1.677 3.654 -0.387 - 4TET C75 142 1.734 3.756 -0.457 - 4TET O8 143 1.746 3.882 -0.394 - 4TET C76 144 1.820 3.982 -0.465 - 4TET C77 145 1.766 3.729 -0.593 - 4TET C78 146 1.740 3.598 -0.647 - 4TET C79 147 1.604 3.437 -0.337 - 4TET C80 148 1.672 3.317 -0.306 - 4TET C81 149 1.625 3.233 -0.210 - 4TET C82 150 1.515 3.270 -0.135 - 4TET C83 151 1.447 3.392 -0.159 - 4TET C84 152 1.492 3.465 -0.270 - 4TET C85 153 1.331 3.436 -0.078 - 4TET N4 154 1.372 3.463 0.055 - 4TET C86 155 1.220 3.332 -0.078 - 4TET C87 156 1.540 3.299 -0.608 - 4TET C88 157 1.515 3.168 -0.658 - 4TET H58 158 1.816 3.131 -0.806 - 4TET H59 159 1.851 3.346 -0.720 - 4TET H60 160 1.655 3.680 -0.284 - 4TET H61 161 1.921 3.945 -0.481 - 4TET H62 162 1.836 4.063 -0.393 - 4TET H63 163 1.771 4.020 -0.556 - 4TET H64 164 1.807 3.804 -0.661 - 4TET H65 165 1.771 3.586 -0.751 - 4TET H66 166 1.762 3.288 -0.362 - 4TET H67 167 1.680 3.143 -0.186 - 4TET H68 168 1.477 3.198 -0.062 - 4TET H69 169 1.439 3.556 -0.297 - 4TET H70 170 1.298 3.532 -0.119 - 4TET H71 171 1.416 3.386 0.107 - 4TET H72 172 1.251 3.240 -0.029 - 4TET H73 173 1.186 3.308 -0.180 - 4TET H74 174 1.134 3.374 -0.025 - 4TET H75 175 1.468 3.349 -0.543 - 4TET H76 176 1.421 3.116 -0.643 - 5CAP C89 177 0.816 3.404 1.317 - 5CAP O9 178 0.837 3.296 1.221 - 5CAP H77 179 0.889 3.396 1.399 - 5CAP H78 180 0.719 3.395 1.364 - 5CAP H79 181 0.821 3.503 1.271 - 6CAP C90 182 1.418 3.789 0.289 - 6CAP C91 183 1.352 3.665 0.350 - 6CAP C92 184 1.208 3.697 0.393 - 6CAP C93 185 1.433 3.628 0.475 - 6CAP O10 186 1.364 3.554 0.261 - 6CAP C94 187 1.308 3.553 0.136 - 6CAP O11 188 1.208 3.619 0.102 - 6CAP H80 189 1.426 3.871 0.360 - 6CAP H81 190 1.358 3.824 0.204 - 6CAP H82 191 1.516 3.758 0.254 - 6CAP H83 192 1.151 3.609 0.420 - 6CAP H84 193 1.155 3.756 0.318 - 6CAP H85 194 1.225 3.756 0.484 - 6CAP H86 195 1.459 3.718 0.531 - 6CAP H87 196 1.374 3.562 0.541 - 6CAP H88 197 1.526 3.581 0.442 - 4.30715 4.30715 4.30715 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298400.0 - 197 - 1TET C1 1 0.640 3.184 0.786 - 1TET O1 2 0.662 3.283 0.845 - 1TET C2 3 0.757 3.094 0.764 - 1TET C3 4 0.889 3.133 0.781 - 1TET C4 5 0.998 3.045 0.758 - 1TET C5 6 0.967 2.912 0.708 - 1TET C6 7 1.065 2.813 0.678 - 1TET C7 8 1.172 2.834 0.590 - 1TET C8 9 1.262 2.730 0.558 - 1TET C9 10 1.244 2.598 0.613 - 1TET O2 11 1.325 2.498 0.572 - 1TET C10 12 1.325 2.375 0.648 - 1TET C11 13 1.146 2.584 0.708 - 1TET C12 14 1.056 2.688 0.744 - 1TET C13 15 1.177 2.955 0.512 - 1TET C14 16 1.073 3.010 0.441 - 1TET C15 17 1.085 3.127 0.365 - 1TET C16 18 1.203 3.195 0.365 - 1TET C17 19 1.313 3.152 0.448 - 1TET C18 20 1.294 3.031 0.521 - 1TET C19 21 1.441 3.232 0.454 - 1TET N1 22 1.542 3.153 0.388 - 1TET C20 23 1.482 3.260 0.593 - 1TET C21 24 0.832 2.881 0.680 - 1TET C22 25 0.730 2.966 0.714 - 1TET H1 26 0.904 3.237 0.810 - 1TET H2 27 1.095 3.092 0.770 - 1TET H3 28 1.335 2.750 0.480 - 1TET H4 29 1.400 2.309 0.602 - 1TET H5 30 1.229 2.324 0.633 - 1TET H6 31 1.338 2.387 0.756 - 1TET H7 32 1.130 2.494 0.765 - 1TET H8 33 0.977 2.675 0.818 - 1TET H9 34 0.974 2.963 0.440 - 1TET H10 35 1.002 3.167 0.308 - 1TET H11 36 1.212 3.287 0.311 - 1TET H12 37 1.378 2.996 0.580 - 1TET H13 38 1.430 3.325 0.398 - 1TET H14 39 1.547 3.052 0.400 - 1TET H15 40 1.579 3.311 0.596 - 1TET H16 41 1.499 3.165 0.645 - 1TET H17 42 1.418 3.327 0.650 - 1TET H18 43 0.804 2.782 0.646 - 1TET H19 44 0.628 2.936 0.693 - 2TET C23 45 1.618 3.194 0.282 - 2TET O3 46 1.603 3.308 0.230 - 2TET C24 47 1.718 3.102 0.227 - 2TET C25 48 1.813 3.157 0.136 - 2TET C26 49 1.918 3.081 0.087 - 2TET C27 50 1.930 2.940 0.116 - 2TET C28 51 2.047 2.867 0.071 - 2TET C29 52 2.062 2.824 -0.062 - 2TET C30 53 2.180 2.757 -0.102 - 2TET C31 54 2.282 2.728 -0.009 - 2TET O4 55 2.389 2.663 -0.065 - 2TET C32 56 2.498 2.627 0.017 - 2TET C33 57 2.267 2.768 0.128 - 2TET C34 58 2.152 2.841 0.165 - 2TET C35 59 1.965 2.863 -0.164 - 2TET C36 60 2.004 2.932 -0.281 - 2TET C37 61 1.914 2.979 -0.371 - 2TET C38 62 1.777 2.961 -0.344 - 2TET C39 63 1.731 2.879 -0.243 - 2TET C40 64 1.828 2.837 -0.151 - 2TET C41 65 1.590 2.851 -0.230 - 2TET N2 66 1.546 2.770 -0.342 - 2TET C42 67 1.503 2.964 -0.216 - 2TET C43 68 1.842 2.886 0.212 - 2TET C44 69 1.738 2.968 0.263 - 2TET H20 70 1.811 3.259 0.099 - 2TET H21 71 2.001 3.123 0.031 - 2TET H22 72 2.187 2.732 -0.207 - 2TET H23 73 2.543 2.712 0.069 - 2TET H24 74 2.576 2.583 -0.046 - 2TET H25 75 2.471 2.554 0.094 - 2TET H26 76 2.350 2.761 0.198 - 2TET H27 77 2.125 2.873 0.265 - 2TET H28 78 2.108 2.947 -0.303 - 2TET H29 79 1.956 3.023 -0.460 - 2TET H30 80 1.705 3.001 -0.415 - 2TET H31 81 1.798 2.777 -0.066 - 2TET H32 82 1.575 2.796 -0.137 - 2TET H33 83 1.584 2.775 -0.436 - 2TET H34 84 1.402 2.930 -0.190 - 2TET H35 85 1.510 3.029 -0.303 - 2TET H36 86 1.542 3.019 -0.129 - 2TET H37 87 1.850 2.779 0.228 - 2TET H38 88 1.671 2.917 0.332 - 3TET C45 89 1.427 2.702 -0.337 - 3TET O5 90 1.371 2.675 -0.229 - 3TET C46 91 1.370 2.648 -0.457 - 3TET C47 92 1.350 2.508 -0.473 - 3TET C48 93 1.300 2.456 -0.590 - 3TET C49 94 1.262 2.542 -0.700 - 3TET C50 95 1.207 2.481 -0.829 - 3TET C51 96 1.255 2.526 -0.960 - 3TET C52 97 1.200 2.468 -1.076 - 3TET C53 98 1.101 2.360 -1.064 - 3TET O6 99 1.041 2.292 -1.169 - 3TET C54 100 1.042 2.348 -1.301 - 3TET C55 101 1.069 2.319 -0.938 - 3TET C56 102 1.120 2.379 -0.818 - 3TET C57 103 1.355 2.627 -0.987 - 3TET C58 104 1.358 2.718 -1.093 - 3TET C59 105 1.471 2.795 -1.132 - 3TET C60 106 1.584 2.789 -1.051 - 3TET C61 107 1.581 2.707 -0.940 - 3TET C62 108 1.472 2.628 -0.911 - 3TET C63 109 1.698 2.703 -0.855 - 3TET N3 110 1.727 2.841 -0.818 - 3TET C64 111 1.825 2.638 -0.922 - 3TET C65 112 1.281 2.679 -0.682 - 3TET C66 113 1.339 2.732 -0.566 - 3TET H39 114 1.380 2.441 -0.392 - 3TET H40 115 1.298 2.349 -0.609 - 3TET H41 116 1.242 2.492 -1.172 - 3TET H42 117 1.036 2.457 -1.306 - 3TET H43 118 0.957 2.304 -1.356 - 3TET H44 119 1.131 2.315 -1.356 - 3TET H45 120 0.995 2.240 -0.942 - 3TET H46 121 1.085 2.346 -0.721 - 3TET H47 122 1.275 2.709 -1.163 - 3TET H48 123 1.462 2.860 -1.218 - 3TET H49 124 1.675 2.841 -1.084 - 3TET H50 125 1.481 2.560 -0.827 - 3TET H51 126 1.680 2.651 -0.760 - 3TET H52 127 1.758 2.905 -0.890 - 3TET H53 128 1.845 2.688 -1.018 - 3TET H54 129 1.803 2.532 -0.936 - 3TET H55 130 1.914 2.649 -0.860 - 3TET H56 131 1.258 2.739 -0.770 - 3TET H57 132 1.370 2.837 -0.566 - 4TET C67 133 1.675 2.896 -0.705 - 4TET O7 134 1.618 2.828 -0.615 - 4TET C68 135 1.678 3.046 -0.698 - 4TET C69 136 1.782 3.124 -0.750 - 4TET C70 137 1.794 3.256 -0.720 - 4TET C71 138 1.692 3.325 -0.649 - 4TET C72 139 1.711 3.467 -0.614 - 4TET C73 140 1.687 3.528 -0.485 - 4TET C74 141 1.697 3.671 -0.467 - 4TET C75 142 1.728 3.751 -0.573 - 4TET O8 143 1.733 3.887 -0.566 - 4TET C76 144 1.755 3.950 -0.437 - 4TET C77 145 1.743 3.697 -0.697 - 4TET C78 146 1.749 3.558 -0.719 - 4TET C79 147 1.662 3.445 -0.365 - 4TET C80 148 1.751 3.344 -0.326 - 4TET C81 149 1.732 3.274 -0.204 - 4TET C82 150 1.629 3.302 -0.114 - 4TET C83 151 1.535 3.395 -0.159 - 4TET C84 152 1.554 3.472 -0.275 - 4TET C85 153 1.402 3.414 -0.076 - 4TET N4 154 1.435 3.477 0.048 - 4TET C86 155 1.317 3.281 -0.051 - 4TET C87 156 1.579 3.251 -0.603 - 4TET C88 157 1.574 3.115 -0.622 - 4TET H58 158 1.872 3.094 -0.804 - 4TET H59 159 1.882 3.307 -0.759 - 4TET H60 160 1.676 3.710 -0.368 - 4TET H61 161 1.656 3.971 -0.394 - 4TET H62 162 1.806 4.046 -0.452 - 4TET H63 163 1.810 3.897 -0.358 - 4TET H64 164 1.775 3.760 -0.779 - 4TET H65 165 1.781 3.522 -0.817 - 4TET H66 166 1.839 3.312 -0.382 - 4TET H67 167 1.818 3.213 -0.178 - 4TET H68 168 1.629 3.260 -0.014 - 4TET H69 169 1.480 3.547 -0.300 - 4TET H70 170 1.332 3.474 -0.133 - 4TET H71 171 1.489 3.426 0.118 - 4TET H72 172 1.212 3.310 -0.045 - 4TET H73 173 1.339 3.233 0.045 - 4TET H74 174 1.321 3.215 -0.138 - 4TET H75 175 1.511 3.296 -0.532 - 4TET H76 176 1.500 3.053 -0.573 - 5CAP C89 177 0.412 3.247 0.753 - 5CAP O9 178 0.519 3.153 0.716 - 5CAP H77 179 0.418 3.279 0.858 - 5CAP H78 180 0.314 3.202 0.737 - 5CAP H79 181 0.428 3.334 0.690 - 6CAP C90 182 1.290 3.816 0.295 - 6CAP C91 183 1.290 3.672 0.328 - 6CAP C92 184 1.146 3.630 0.322 - 6CAP C93 185 1.345 3.658 0.466 - 6CAP O10 186 1.377 3.589 0.241 - 6CAP C94 187 1.364 3.580 0.104 - 6CAP O11 188 1.285 3.644 0.039 - 6CAP H80 189 1.395 3.847 0.284 - 6CAP H81 190 1.236 3.878 0.368 - 6CAP H82 191 1.236 3.826 0.200 - 6CAP H83 192 1.133 3.522 0.337 - 6CAP H84 193 1.102 3.658 0.226 - 6CAP H85 194 1.085 3.674 0.402 - 6CAP H86 195 1.288 3.722 0.535 - 6CAP H87 196 1.337 3.553 0.499 - 6CAP H88 197 1.447 3.695 0.454 - 4.33269 4.33269 4.33269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298800.0 - 197 - 1TET C1 1 0.698 3.261 0.972 - 1TET O1 2 0.722 3.364 1.037 - 1TET C2 3 0.813 3.165 0.942 - 1TET C3 4 0.950 3.204 0.964 - 1TET C4 5 1.055 3.110 0.929 - 1TET C5 6 1.022 2.984 0.877 - 1TET C6 7 1.131 2.887 0.856 - 1TET C7 8 1.230 2.901 0.754 - 1TET C8 9 1.341 2.810 0.748 - 1TET C9 10 1.351 2.701 0.836 - 1TET O2 11 1.449 2.605 0.812 - 1TET C10 12 1.430 2.472 0.865 - 1TET C11 13 1.256 2.690 0.935 - 1TET C12 14 1.144 2.778 0.943 - 1TET C13 15 1.207 3.001 0.648 - 1TET C14 16 1.090 3.008 0.571 - 1TET C15 17 1.087 3.088 0.456 - 1TET C16 18 1.204 3.159 0.417 - 1TET C17 19 1.323 3.153 0.488 - 1TET C18 20 1.325 3.067 0.598 - 1TET C19 21 1.445 3.231 0.445 - 1TET N1 22 1.549 3.140 0.397 - 1TET C20 23 1.506 3.308 0.562 - 1TET C21 24 0.887 2.947 0.870 - 1TET C22 25 0.788 3.038 0.896 - 1TET H1 26 0.976 3.302 1.002 - 1TET H2 27 1.159 3.117 0.956 - 1TET H3 28 1.420 2.820 0.673 - 1TET H4 29 1.436 2.463 0.974 - 1TET H5 30 1.514 2.408 0.837 - 1TET H6 31 1.334 2.427 0.837 - 1TET H7 32 1.261 2.619 1.016 - 1TET H8 33 1.070 2.770 1.021 - 1TET H9 34 0.999 2.957 0.599 - 1TET H10 35 0.990 3.092 0.407 - 1TET H11 36 1.207 3.207 0.320 - 1TET H12 37 1.416 3.046 0.652 - 1TET H13 38 1.409 3.296 0.365 - 1TET H14 39 1.533 3.041 0.418 - 1TET H15 40 1.563 3.237 0.622 - 1TET H16 41 1.427 3.355 0.621 - 1TET H17 42 1.563 3.390 0.516 - 1TET H18 43 0.855 2.846 0.845 - 1TET H19 44 0.683 3.015 0.880 - 2TET C23 45 1.621 3.169 0.284 - 2TET O3 46 1.618 3.284 0.243 - 2TET C24 47 1.712 3.073 0.211 - 2TET C25 48 1.802 3.111 0.106 - 2TET C26 49 1.885 3.014 0.054 - 2TET C27 50 1.882 2.876 0.096 - 2TET C28 51 1.965 2.773 0.041 - 2TET C29 52 1.966 2.748 -0.099 - 2TET C30 53 2.039 2.637 -0.140 - 2TET C31 54 2.122 2.555 -0.054 - 2TET O4 55 2.183 2.452 -0.122 - 2TET C32 56 2.287 2.383 -0.048 - 2TET C33 57 2.115 2.579 0.082 - 2TET C34 58 2.042 2.690 0.129 - 2TET C35 59 1.886 2.822 -0.198 - 2TET C36 60 1.954 2.897 -0.303 - 2TET C37 61 1.881 2.960 -0.398 - 2TET C38 62 1.743 2.953 -0.398 - 2TET C39 63 1.673 2.879 -0.298 - 2TET C40 64 1.742 2.816 -0.193 - 2TET C41 65 1.528 2.858 -0.314 - 2TET N2 66 1.490 2.800 -0.441 - 2TET C42 67 1.452 2.996 -0.308 - 2TET C43 68 1.781 2.839 0.183 - 2TET C44 69 1.701 2.934 0.245 - 2TET H20 70 1.813 3.215 0.080 - 2TET H21 71 1.948 3.052 -0.026 - 2TET H22 72 2.051 2.617 -0.245 - 2TET H23 73 2.239 2.319 0.026 - 2TET H24 74 2.360 2.451 -0.003 - 2TET H25 75 2.336 2.315 -0.117 - 2TET H26 76 2.165 2.515 0.153 - 2TET H27 77 2.030 2.703 0.236 - 2TET H28 78 2.062 2.898 -0.302 - 2TET H29 79 1.933 3.030 -0.464 - 2TET H30 80 1.687 3.009 -0.471 - 2TET H31 81 1.692 2.754 -0.119 - 2TET H32 82 1.498 2.795 -0.230 - 2TET H33 83 1.522 2.844 -0.526 - 2TET H34 84 1.344 2.980 -0.309 - 2TET H35 85 1.485 3.065 -0.386 - 2TET H36 86 1.479 3.048 -0.215 - 2TET H37 87 1.767 2.737 0.219 - 2TET H38 88 1.631 2.910 0.326 - 3TET C45 89 1.454 2.666 -0.452 - 3TET O5 90 1.431 2.590 -0.355 - 3TET C46 91 1.425 2.617 -0.595 - 3TET C47 92 1.435 2.481 -0.625 - 3TET C48 93 1.413 2.427 -0.749 - 3TET C49 94 1.353 2.515 -0.846 - 3TET C50 95 1.329 2.469 -0.985 - 3TET C51 96 1.363 2.530 -1.111 - 3TET C52 97 1.310 2.473 -1.228 - 3TET C53 98 1.236 2.358 -1.235 - 3TET O6 99 1.187 2.318 -1.361 - 3TET C54 100 1.120 2.188 -1.374 - 3TET C55 101 1.211 2.290 -1.115 - 3TET C56 102 1.254 2.345 -0.989 - 3TET C57 103 1.452 2.654 -1.124 - 3TET C58 104 1.439 2.750 -1.229 - 3TET C59 105 1.519 2.860 -1.236 - 3TET C60 106 1.613 2.886 -1.138 - 3TET C61 107 1.637 2.792 -1.032 - 3TET C62 108 1.554 2.677 -1.029 - 3TET C63 109 1.748 2.798 -0.928 - 3TET N3 110 1.751 2.932 -0.868 - 3TET C64 111 1.885 2.762 -0.985 - 3TET C65 112 1.333 2.648 -0.811 - 3TET C66 113 1.379 2.710 -0.694 - 3TET H39 114 1.480 2.418 -0.549 - 3TET H40 115 1.435 2.323 -0.777 - 3TET H41 116 1.317 2.532 -1.320 - 3TET H42 117 1.079 2.174 -1.474 - 3TET H43 118 1.037 2.187 -1.302 - 3TET H44 119 1.188 2.107 -1.350 - 3TET H45 120 1.147 2.203 -1.105 - 3TET H46 121 1.224 2.301 -0.895 - 3TET H47 122 1.359 2.732 -1.300 - 3TET H48 123 1.506 2.937 -1.311 - 3TET H49 124 1.671 2.977 -1.153 - 3TET H50 125 1.569 2.612 -0.942 - 3TET H51 126 1.726 2.722 -0.852 - 3TET H52 127 1.774 3.006 -0.934 - 3TET H53 128 1.965 2.810 -0.929 - 3TET H54 129 1.886 2.799 -1.087 - 3TET H55 130 1.901 2.654 -0.981 - 3TET H56 131 1.292 2.708 -0.892 - 3TET H57 132 1.373 2.815 -0.667 - 4TET C67 133 1.700 2.961 -0.748 - 4TET O7 134 1.642 2.875 -0.684 - 4TET C68 135 1.687 3.102 -0.701 - 4TET C69 136 1.793 3.193 -0.715 - 4TET C70 137 1.773 3.321 -0.673 - 4TET C71 138 1.654 3.374 -0.629 - 4TET C72 139 1.639 3.510 -0.589 - 4TET C73 140 1.592 3.540 -0.457 - 4TET C74 141 1.550 3.671 -0.437 - 4TET C75 142 1.554 3.771 -0.535 - 4TET O8 143 1.500 3.891 -0.504 - 4TET C76 144 1.488 3.990 -0.604 - 4TET C77 145 1.615 3.740 -0.656 - 4TET C78 146 1.657 3.611 -0.686 - 4TET C79 147 1.585 3.448 -0.344 - 4TET C80 148 1.683 3.351 -0.319 - 4TET C81 149 1.687 3.259 -0.214 - 4TET C82 150 1.578 3.268 -0.121 - 4TET C83 151 1.476 3.360 -0.139 - 4TET C84 152 1.477 3.446 -0.253 - 4TET C85 153 1.367 3.368 -0.043 - 4TET N4 154 1.419 3.432 0.078 - 4TET C86 155 1.297 3.235 -0.016 - 4TET C87 156 1.552 3.279 -0.612 - 4TET C88 157 1.563 3.147 -0.649 - 4TET H58 158 1.888 3.160 -0.756 - 4TET H59 159 1.856 3.392 -0.675 - 4TET H60 160 1.516 3.699 -0.338 - 4TET H61 161 1.431 4.074 -0.565 - 4TET H62 162 1.444 3.943 -0.692 - 4TET H63 163 1.575 4.042 -0.645 - 4TET H64 164 1.630 3.810 -0.737 - 4TET H65 165 1.701 3.586 -0.782 - 4TET H66 166 1.764 3.354 -0.390 - 4TET H67 167 1.762 3.182 -0.212 - 4TET H68 168 1.572 3.205 -0.033 - 4TET H69 169 1.403 3.524 -0.269 - 4TET H70 170 1.291 3.428 -0.092 - 4TET H71 171 1.489 3.383 0.135 - 4TET H72 172 1.362 3.168 0.040 - 4TET H73 173 1.277 3.196 -0.116 - 4TET H74 174 1.201 3.253 0.034 - 4TET H75 175 1.457 3.306 -0.566 - 4TET H76 176 1.484 3.073 -0.641 - 5CAP C89 177 0.493 3.352 0.907 - 5CAP O9 178 0.578 3.235 0.917 - 5CAP H77 179 0.545 3.431 0.854 - 5CAP H78 180 0.454 3.391 1.002 - 5CAP H79 181 0.400 3.326 0.855 - 6CAP C90 182 1.307 3.781 0.301 - 6CAP C91 183 1.353 3.645 0.356 - 6CAP C92 184 1.238 3.582 0.439 - 6CAP C93 185 1.455 3.675 0.456 - 6CAP O10 186 1.409 3.549 0.265 - 6CAP C94 187 1.340 3.514 0.150 - 6CAP O11 188 1.224 3.549 0.116 - 6CAP H80 189 1.234 3.761 0.222 - 6CAP H81 190 1.388 3.841 0.259 - 6CAP H82 191 1.259 3.836 0.383 - 6CAP H83 192 1.259 3.478 0.464 - 6CAP H84 193 1.143 3.580 0.385 - 6CAP H85 194 1.216 3.637 0.532 - 6CAP H86 195 1.488 3.580 0.500 - 6CAP H87 196 1.545 3.720 0.414 - 6CAP H88 197 1.414 3.735 0.537 - 4.31675 4.31675 4.31675 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 299600.0 - 197 - 1TET C1 1 1.402 3.432 -0.288 - 1TET O1 2 1.384 3.345 -0.372 - 1TET C2 3 1.406 3.394 -0.141 - 1TET C3 4 1.327 3.294 -0.093 - 1TET C4 5 1.339 3.248 0.039 - 1TET C5 6 1.429 3.309 0.127 - 1TET C6 7 1.444 3.262 0.268 - 1TET C7 8 1.453 3.123 0.306 - 1TET C8 9 1.466 3.093 0.440 - 1TET C9 10 1.476 3.188 0.537 - 1TET O2 11 1.479 3.139 0.665 - 1TET C10 12 1.404 3.216 0.767 - 1TET C11 13 1.467 3.319 0.502 - 1TET C12 14 1.459 3.359 0.372 - 1TET C13 15 1.459 3.009 0.210 - 1TET C14 16 1.528 3.020 0.092 - 1TET C15 17 1.540 2.908 -0.001 - 1TET C16 18 1.491 2.788 0.038 - 1TET C17 19 1.422 2.773 0.158 - 1TET C18 20 1.407 2.882 0.244 - 1TET C19 21 1.362 2.639 0.204 - 1TET N1 22 1.467 2.543 0.227 - 1TET C20 23 1.275 2.575 0.100 - 1TET C21 24 1.517 3.404 0.073 - 1TET C22 25 1.503 3.451 -0.054 - 1TET H1 26 1.254 3.245 -0.156 - 1TET H2 27 1.274 3.164 0.059 - 1TET H3 28 1.477 2.992 0.480 - 1TET H4 29 1.460 3.304 0.802 - 1TET H5 30 1.400 3.148 0.852 - 1TET H6 31 1.306 3.246 0.729 - 1TET H7 32 1.479 3.393 0.582 - 1TET H8 33 1.468 3.465 0.347 - 1TET H9 34 1.583 3.107 0.056 - 1TET H10 35 1.593 2.924 -0.095 - 1TET H11 36 1.500 2.705 -0.032 - 1TET H12 37 1.357 2.876 0.339 - 1TET H13 38 1.294 2.657 0.287 - 1TET H14 39 1.525 2.512 0.149 - 1TET H15 40 1.332 2.547 0.011 - 1TET H16 41 1.198 2.644 0.066 - 1TET H17 42 1.232 2.483 0.139 - 1TET H18 43 1.589 3.446 0.143 - 1TET H19 44 1.565 3.532 -0.092 - 2TET C23 45 1.498 2.496 0.352 - 2TET O3 46 1.430 2.519 0.451 - 2TET C24 47 1.618 2.406 0.369 - 2TET C25 48 1.648 2.299 0.286 - 2TET C26 49 1.760 2.216 0.303 - 2TET C27 50 1.844 2.240 0.409 - 2TET C28 51 1.962 2.153 0.437 - 2TET C29 52 2.059 2.108 0.341 - 2TET C30 53 2.154 2.015 0.385 - 2TET C31 54 2.152 1.958 0.512 - 2TET O4 55 2.240 1.856 0.529 - 2TET C32 56 2.196 1.758 0.624 - 2TET C33 57 2.061 2.001 0.608 - 2TET C34 58 1.972 2.099 0.568 - 2TET C35 59 2.063 2.165 0.200 - 2TET C36 60 2.085 2.082 0.086 - 2TET C37 61 2.087 2.133 -0.041 - 2TET C38 62 2.065 2.264 -0.066 - 2TET C39 63 2.028 2.349 0.042 - 2TET C40 64 2.026 2.296 0.169 - 2TET C41 65 1.996 2.497 0.020 - 2TET N2 66 1.934 2.522 -0.110 - 2TET C42 67 2.133 2.565 0.023 - 2TET C43 68 1.808 2.336 0.503 - 2TET C44 69 1.697 2.419 0.486 - 2TET H20 70 1.587 2.276 0.199 - 2TET H21 71 1.789 2.139 0.231 - 2TET H22 72 2.234 1.985 0.318 - 2TET H23 73 2.114 1.701 0.580 - 2TET H24 74 2.168 1.799 0.721 - 2TET H25 75 2.276 1.686 0.642 - 2TET H26 76 2.059 1.968 0.711 - 2TET H27 77 1.896 2.127 0.641 - 2TET H28 78 2.090 1.975 0.106 - 2TET H29 79 2.132 2.070 -0.119 - 2TET H30 80 2.084 2.314 -0.160 - 2TET H31 81 2.003 2.361 0.253 - 2TET H32 82 1.933 2.527 0.104 - 2TET H33 83 2.000 2.541 -0.186 - 2TET H34 84 2.126 2.667 -0.015 - 2TET H35 85 2.211 2.511 -0.032 - 2TET H36 86 2.172 2.574 0.125 - 2TET H37 87 1.864 2.344 0.595 - 2TET H38 88 1.680 2.489 0.568 - 3TET C45 89 1.796 2.528 -0.137 - 3TET O5 90 1.715 2.523 -0.043 - 3TET C46 91 1.746 2.547 -0.277 - 3TET C47 92 1.833 2.531 -0.379 - 3TET C48 93 1.793 2.544 -0.508 - 3TET C49 94 1.664 2.581 -0.543 - 3TET C50 95 1.616 2.599 -0.682 - 3TET C51 96 1.541 2.710 -0.727 - 3TET C52 97 1.493 2.721 -0.853 - 3TET C53 98 1.524 2.627 -0.953 - 3TET O6 99 1.488 2.639 -1.088 - 3TET C54 100 1.397 2.741 -1.119 - 3TET C55 101 1.604 2.517 -0.912 - 3TET C56 102 1.652 2.502 -0.783 - 3TET C57 103 1.517 2.820 -0.630 - 3TET C58 104 1.626 2.894 -0.589 - 3TET C59 105 1.609 2.989 -0.485 - 3TET C60 106 1.485 3.024 -0.442 - 3TET C61 107 1.375 2.949 -0.484 - 3TET C62 108 1.392 2.855 -0.581 - 3TET C63 109 1.239 2.977 -0.425 - 3TET N3 110 1.212 3.116 -0.433 - 3TET C64 111 1.246 2.930 -0.282 - 3TET C65 112 1.571 2.599 -0.436 - 3TET C66 113 1.614 2.589 -0.305 - 3TET H39 114 1.938 2.507 -0.364 - 3TET H40 115 1.872 2.525 -0.580 - 3TET H41 116 1.449 2.815 -0.883 - 3TET H42 117 1.449 2.838 -1.131 - 3TET H43 118 1.310 2.755 -1.054 - 3TET H44 119 1.358 2.723 -1.220 - 3TET H45 120 1.634 2.454 -0.995 - 3TET H46 121 1.713 2.414 -0.770 - 3TET H47 122 1.722 2.876 -0.636 - 3TET H48 123 1.699 3.041 -0.452 - 3TET H49 124 1.472 3.105 -0.373 - 3TET H50 125 1.303 2.806 -0.621 - 3TET H51 126 1.160 2.923 -0.476 - 3TET H52 127 1.291 3.179 -0.435 - 3TET H53 128 1.149 2.957 -0.240 - 3TET H54 129 1.322 2.982 -0.224 - 3TET H55 130 1.261 2.822 -0.282 - 3TET H56 131 1.466 2.615 -0.456 - 3TET H57 132 1.547 2.601 -0.221 - 4TET C67 133 1.084 3.161 -0.463 - 4TET O7 134 0.993 3.079 -0.470 - 4TET C68 135 1.059 3.297 -0.490 - 4TET C69 136 1.146 3.379 -0.561 - 4TET C70 137 1.112 3.514 -0.586 - 4TET C71 138 0.994 3.572 -0.544 - 4TET C72 139 0.963 3.711 -0.576 - 4TET C73 140 0.902 3.802 -0.486 - 4TET C74 141 0.856 3.929 -0.535 - 4TET C75 142 0.871 3.960 -0.671 - 4TET O8 143 0.838 4.080 -0.726 - 4TET C76 144 0.741 4.076 -0.836 - 4TET C77 145 0.932 3.867 -0.754 - 4TET C78 146 0.978 3.743 -0.711 - 4TET C79 147 0.885 3.778 -0.333 - 4TET C80 148 0.758 3.783 -0.270 - 4TET C81 149 0.742 3.754 -0.135 - 4TET C82 150 0.849 3.711 -0.061 - 4TET C83 151 0.976 3.707 -0.114 - 4TET C84 152 0.990 3.733 -0.253 - 4TET C85 153 1.090 3.667 -0.031 - 4TET N4 154 1.215 3.708 -0.084 - 4TET C86 155 1.087 3.512 -0.018 - 4TET C87 156 0.910 3.491 -0.463 - 4TET C88 157 0.935 3.351 -0.449 - 4TET H58 158 1.240 3.341 -0.598 - 4TET H59 159 1.180 3.570 -0.648 - 4TET H60 160 0.816 4.004 -0.469 - 4TET H61 161 0.719 4.177 -0.871 - 4TET H62 162 0.651 4.022 -0.806 - 4TET H63 163 0.785 4.021 -0.921 - 4TET H64 164 0.936 3.892 -0.860 - 4TET H65 165 1.016 3.666 -0.778 - 4TET H66 166 0.668 3.818 -0.323 - 4TET H67 167 0.648 3.774 -0.085 - 4TET H68 168 0.831 3.697 0.045 - 4TET H69 169 1.090 3.721 -0.294 - 4TET H70 170 1.070 3.705 0.070 - 4TET H71 171 1.239 3.680 -0.179 - 4TET H72 172 1.165 3.491 0.056 - 4TET H73 173 1.098 3.465 -0.115 - 4TET H74 174 0.993 3.481 0.030 - 4TET H75 175 0.819 3.539 -0.429 - 4TET H76 176 0.859 3.296 -0.395 - 5CAP C89 177 1.440 3.600 -0.458 - 5CAP O9 178 1.425 3.562 -0.318 - 5CAP H77 179 1.502 3.690 -0.467 - 5CAP H78 180 1.339 3.627 -0.489 - 5CAP H79 181 1.476 3.523 -0.526 - 6CAP C90 182 1.503 4.025 0.018 - 6CAP C91 183 1.532 3.872 0.002 - 6CAP C92 184 1.577 3.807 0.141 - 6CAP C93 185 1.656 3.854 -0.093 - 6CAP O10 186 1.431 3.791 -0.063 - 6CAP C94 187 1.310 3.779 -0.006 - 6CAP O11 188 1.271 3.825 0.101 - 6CAP H80 189 1.467 4.059 -0.080 - 6CAP H81 190 1.591 4.081 0.046 - 6CAP H82 191 1.426 4.048 0.093 - 6CAP H83 192 1.666 3.854 0.183 - 6CAP H84 193 1.598 3.701 0.128 - 6CAP H85 194 1.490 3.818 0.205 - 6CAP H86 195 1.745 3.903 -0.053 - 6CAP H87 196 1.681 3.750 -0.114 - 6CAP H88 197 1.633 3.908 -0.186 - 4.33250 4.33250 4.33250 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 300000.0 - 197 - 1TET C1 1 0.701 3.361 0.804 - 1TET O1 2 0.766 3.466 0.822 - 1TET C2 3 0.774 3.238 0.760 - 1TET C3 4 0.913 3.223 0.793 - 1TET C4 5 0.984 3.107 0.763 - 1TET C5 6 0.929 3.013 0.680 - 1TET C6 7 1.009 2.898 0.623 - 1TET C7 8 1.126 2.908 0.550 - 1TET C8 9 1.201 2.792 0.508 - 1TET C9 10 1.162 2.669 0.549 - 1TET O2 11 1.247 2.565 0.532 - 1TET C10 12 1.229 2.437 0.599 - 1TET C11 13 1.042 2.662 0.623 - 1TET C12 14 0.969 2.773 0.668 - 1TET C13 15 1.182 3.041 0.499 - 1TET C14 16 1.093 3.133 0.442 - 1TET C15 17 1.138 3.262 0.402 - 1TET C16 18 1.277 3.292 0.414 - 1TET C17 19 1.371 3.202 0.473 - 1TET C18 20 1.320 3.078 0.513 - 1TET C19 21 1.520 3.237 0.472 - 1TET N1 22 1.590 3.144 0.385 - 1TET C20 23 1.572 3.244 0.611 - 1TET C21 24 0.795 3.025 0.644 - 1TET C22 25 0.715 3.136 0.680 - 1TET H1 26 0.961 3.306 0.844 - 1TET H2 27 1.084 3.099 0.803 - 1TET H3 28 1.285 2.799 0.440 - 1TET H4 29 1.156 2.379 0.542 - 1TET H5 30 1.196 2.453 0.702 - 1TET H6 31 1.327 2.388 0.599 - 1TET H7 32 1.009 2.562 0.654 - 1TET H8 33 0.884 2.766 0.735 - 1TET H9 34 0.987 3.109 0.438 - 1TET H10 35 1.066 3.335 0.365 - 1TET H11 36 1.313 3.390 0.383 - 1TET H12 37 1.390 3.009 0.561 - 1TET H13 38 1.537 3.340 0.442 - 1TET H14 39 1.588 3.045 0.408 - 1TET H15 40 1.561 3.153 0.671 - 1TET H16 41 1.515 3.319 0.668 - 1TET H17 42 1.676 3.279 0.604 - 1TET H18 43 0.736 2.950 0.591 - 1TET H19 44 0.610 3.137 0.652 - 2TET C23 45 1.652 3.175 0.270 - 2TET O3 46 1.659 3.292 0.243 - 2TET C24 47 1.739 3.079 0.193 - 2TET C25 48 1.837 3.126 0.104 - 2TET C26 49 1.921 3.032 0.045 - 2TET C27 50 1.906 2.898 0.070 - 2TET C28 51 1.997 2.795 0.015 - 2TET C29 52 2.019 2.772 -0.125 - 2TET C30 53 2.111 2.680 -0.164 - 2TET C31 54 2.190 2.605 -0.074 - 2TET O4 55 2.290 2.525 -0.121 - 2TET C32 56 2.355 2.434 -0.036 - 2TET C33 57 2.162 2.626 0.062 - 2TET C34 58 2.064 2.716 0.108 - 2TET C35 59 1.935 2.837 -0.224 - 2TET C36 60 1.983 2.904 -0.334 - 2TET C37 61 1.899 2.969 -0.429 - 2TET C38 62 1.760 2.949 -0.416 - 2TET C39 63 1.705 2.874 -0.310 - 2TET C40 64 1.797 2.816 -0.218 - 2TET C41 65 1.555 2.840 -0.295 - 2TET N2 66 1.499 2.767 -0.408 - 2TET C42 67 1.463 2.959 -0.281 - 2TET C43 68 1.806 2.849 0.155 - 2TET C44 69 1.733 2.945 0.229 - 2TET H20 70 1.853 3.231 0.079 - 2TET H21 71 2.007 3.063 -0.014 - 2TET H22 72 2.127 2.663 -0.269 - 2TET H23 73 2.394 2.480 0.055 - 2TET H24 74 2.439 2.386 -0.089 - 2TET H25 75 2.281 2.357 -0.013 - 2TET H26 76 2.218 2.573 0.139 - 2TET H27 77 2.062 2.732 0.216 - 2TET H28 78 2.089 2.916 -0.353 - 2TET H29 79 1.937 3.024 -0.514 - 2TET H30 80 1.696 3.004 -0.484 - 2TET H31 81 1.751 2.765 -0.134 - 2TET H32 82 1.539 2.780 -0.204 - 2TET H33 83 1.482 2.813 -0.497 - 2TET H34 84 1.490 3.018 -0.192 - 2TET H35 85 1.357 2.931 -0.279 - 2TET H36 86 1.491 3.025 -0.363 - 2TET H37 87 1.790 2.743 0.170 - 2TET H38 88 1.663 2.913 0.305 - 3TET C45 89 1.528 2.631 -0.413 - 3TET O5 90 1.596 2.576 -0.322 - 3TET C46 91 1.478 2.556 -0.525 - 3TET C47 92 1.545 2.438 -0.574 - 3TET C48 93 1.494 2.370 -0.680 - 3TET C49 94 1.376 2.412 -0.748 - 3TET C50 95 1.331 2.343 -0.868 - 3TET C51 96 1.307 2.407 -0.995 - 3TET C52 97 1.265 2.331 -1.108 - 3TET C53 98 1.246 2.190 -1.088 - 3TET O6 99 1.198 2.124 -1.202 - 3TET C54 100 1.193 1.979 -1.187 - 3TET C55 101 1.281 2.128 -0.965 - 3TET C56 102 1.325 2.201 -0.856 - 3TET C57 103 1.319 2.551 -1.016 - 3TET C58 104 1.223 2.615 -1.089 - 3TET C59 105 1.237 2.749 -1.113 - 3TET C60 106 1.346 2.827 -1.060 - 3TET C61 107 1.441 2.762 -0.992 - 3TET C62 108 1.424 2.626 -0.967 - 3TET C63 109 1.571 2.826 -0.943 - 3TET N3 110 1.553 2.957 -0.875 - 3TET C64 111 1.668 2.844 -1.053 - 3TET C65 112 1.304 2.521 -0.692 - 3TET C66 113 1.352 2.587 -0.577 - 3TET H39 114 1.632 2.399 -0.522 - 3TET H40 115 1.547 2.283 -0.718 - 3TET H41 116 1.252 2.375 -1.206 - 3TET H42 117 1.108 1.946 -1.126 - 3TET H43 118 1.284 1.941 -1.139 - 3TET H44 119 1.178 1.933 -1.285 - 3TET H45 120 1.279 2.020 -0.961 - 3TET H46 121 1.340 2.148 -0.763 - 3TET H47 122 1.139 2.569 -1.139 - 3TET H48 123 1.169 2.806 -1.175 - 3TET H49 124 1.352 2.934 -1.076 - 3TET H50 125 1.501 2.575 -0.908 - 3TET H51 126 1.614 2.758 -0.870 - 3TET H52 127 1.568 3.041 -0.932 - 3TET H53 128 1.760 2.885 -1.011 - 3TET H54 129 1.621 2.901 -1.134 - 3TET H55 130 1.688 2.743 -1.092 - 3TET H56 131 1.213 2.562 -0.735 - 3TET H57 132 1.292 2.668 -0.539 - 4TET C67 133 1.532 2.982 -0.741 - 4TET O7 134 1.494 2.903 -0.657 - 4TET C68 135 1.554 3.122 -0.693 - 4TET C69 136 1.660 3.188 -0.748 - 4TET C70 137 1.697 3.317 -0.704 - 4TET C71 138 1.620 3.380 -0.606 - 4TET C72 139 1.663 3.505 -0.543 - 4TET C73 140 1.654 3.539 -0.408 - 4TET C74 141 1.696 3.671 -0.370 - 4TET C75 142 1.735 3.769 -0.463 - 4TET O8 143 1.763 3.900 -0.433 - 4TET C76 144 1.749 3.945 -0.294 - 4TET C77 145 1.739 3.728 -0.594 - 4TET C78 146 1.715 3.596 -0.634 - 4TET C79 147 1.622 3.448 -0.302 - 4TET C80 148 1.696 3.331 -0.284 - 4TET C81 149 1.666 3.244 -0.183 - 4TET C82 150 1.562 3.277 -0.085 - 4TET C83 151 1.488 3.398 -0.096 - 4TET C84 152 1.523 3.482 -0.203 - 4TET C85 153 1.377 3.431 -0.007 - 4TET N4 154 1.431 3.466 0.127 - 4TET C86 155 1.272 3.325 -0.002 - 4TET C87 156 1.508 3.310 -0.556 - 4TET C88 157 1.476 3.179 -0.589 - 4TET H58 158 1.730 3.148 -0.822 - 4TET H59 159 1.788 3.357 -0.749 - 4TET H60 160 1.700 3.704 -0.267 - 4TET H61 161 1.835 3.906 -0.240 - 4TET H62 162 1.654 3.919 -0.247 - 4TET H63 163 1.758 4.054 -0.295 - 4TET H64 164 1.785 3.792 -0.668 - 4TET H65 165 1.744 3.571 -0.736 - 4TET H66 166 1.783 3.311 -0.348 - 4TET H67 167 1.717 3.150 -0.169 - 4TET H68 168 1.539 3.196 -0.015 - 4TET H69 169 1.465 3.573 -0.217 - 4TET H70 170 1.330 3.523 -0.046 - 4TET H71 171 1.509 3.412 0.165 - 4TET H72 172 1.179 3.368 0.036 - 4TET H73 173 1.298 3.241 0.064 - 4TET H74 174 1.258 3.290 -0.105 - 4TET H75 175 1.448 3.354 -0.477 - 4TET H76 176 1.394 3.122 -0.546 - 5CAP C89 177 0.494 3.458 0.848 - 5CAP O9 178 0.566 3.345 0.801 - 5CAP H77 179 0.389 3.436 0.866 - 5CAP H78 180 0.500 3.542 0.777 - 5CAP H79 181 0.539 3.499 0.940 - 6CAP C90 182 1.533 3.824 0.340 - 6CAP C91 183 1.470 3.699 0.402 - 6CAP C92 184 1.335 3.707 0.464 - 6CAP C93 185 1.570 3.663 0.517 - 6CAP O10 186 1.488 3.588 0.311 - 6CAP C94 187 1.411 3.579 0.196 - 6CAP O11 188 1.324 3.658 0.164 - 6CAP H80 189 1.621 3.797 0.281 - 6CAP H81 190 1.556 3.896 0.420 - 6CAP H82 191 1.460 3.879 0.279 - 6CAP H83 192 1.253 3.724 0.393 - 6CAP H84 193 1.324 3.781 0.544 - 6CAP H85 194 1.317 3.605 0.499 - 6CAP H86 195 1.556 3.724 0.608 - 6CAP H87 196 1.551 3.560 0.548 - 6CAP H88 197 1.670 3.675 0.476 - 4.32042 4.32042 4.32042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14000.0 - 197 - 1TET C1 1 0.934 3.069 0.505 - 1TET O1 2 0.845 3.122 0.573 - 1TET C2 3 0.946 2.917 0.504 - 1TET C3 4 1.069 2.852 0.499 - 1TET C4 5 1.084 2.713 0.510 - 1TET C5 6 0.969 2.640 0.527 - 1TET C6 7 0.966 2.492 0.540 - 1TET C7 8 1.034 2.425 0.645 - 1TET C8 9 1.017 2.280 0.653 - 1TET C9 10 0.946 2.207 0.554 - 1TET O2 11 0.951 2.069 0.559 - 1TET C10 12 0.960 2.001 0.435 - 1TET C11 13 0.892 2.279 0.448 - 1TET C12 14 0.901 2.419 0.440 - 1TET C13 15 1.115 2.498 0.751 - 1TET C14 16 1.060 2.603 0.827 - 1TET C15 17 1.138 2.668 0.921 - 1TET C16 18 1.270 2.627 0.944 - 1TET C17 19 1.330 2.535 0.864 - 1TET C18 20 1.248 2.467 0.769 - 1TET C19 21 1.474 2.504 0.885 - 1TET N1 22 1.541 2.490 0.751 - 1TET C20 23 1.497 2.375 0.964 - 1TET C21 24 0.844 2.706 0.543 - 1TET C22 25 0.832 2.843 0.528 - 1TET H1 26 1.167 2.897 0.481 - 1TET H2 27 1.185 2.673 0.508 - 1TET H3 28 1.071 2.220 0.725 - 1TET H4 29 1.039 2.037 0.369 - 1TET H5 30 0.863 2.006 0.383 - 1TET H6 31 0.989 1.900 0.463 - 1TET H7 32 0.834 2.230 0.370 - 1TET H8 33 0.853 2.459 0.351 - 1TET H9 34 0.955 2.629 0.811 - 1TET H10 35 1.091 2.750 0.974 - 1TET H11 36 1.325 2.677 1.022 - 1TET H12 37 1.295 2.387 0.712 - 1TET H13 38 1.511 2.587 0.947 - 1TET H14 39 1.481 2.502 0.669 - 1TET H15 40 1.475 2.292 0.895 - 1TET H16 41 1.438 2.371 1.055 - 1TET H17 42 1.603 2.371 0.992 - 1TET H18 43 0.750 2.657 0.565 - 1TET H19 44 0.743 2.904 0.546 - 2TET C23 45 1.675 2.504 0.731 - 2TET O3 46 1.747 2.535 0.827 - 2TET C24 47 1.735 2.468 0.598 - 2TET C25 48 1.654 2.417 0.496 - 2TET C26 49 1.715 2.367 0.380 - 2TET C27 50 1.853 2.379 0.357 - 2TET C28 51 1.917 2.323 0.240 - 2TET C29 52 2.013 2.395 0.172 - 2TET C30 53 2.078 2.329 0.070 - 2TET C31 54 2.052 2.194 0.034 - 2TET O4 55 2.120 2.127 -0.065 - 2TET C32 56 2.045 2.119 -0.186 - 2TET C33 57 1.947 2.130 0.098 - 2TET C34 58 1.885 2.191 0.210 - 2TET C35 59 2.043 2.539 0.201 - 2TET C36 60 2.179 2.572 0.231 - 2TET C37 61 2.205 2.704 0.262 - 2TET C38 62 2.102 2.806 0.266 - 2TET C39 63 1.966 2.770 0.246 - 2TET C40 64 1.941 2.639 0.208 - 2TET C41 65 1.864 2.873 0.277 - 2TET N2 66 1.876 3.002 0.203 - 2TET C42 67 1.865 2.915 0.429 - 2TET C43 68 1.930 2.436 0.460 - 2TET C44 69 1.873 2.483 0.574 - 2TET H20 70 1.548 2.402 0.513 - 2TET H21 71 1.657 2.317 0.304 - 2TET H22 72 2.156 2.377 0.012 - 2TET H23 73 2.045 2.214 -0.241 - 2TET H24 74 1.945 2.083 -0.162 - 2TET H25 75 2.083 2.038 -0.249 - 2TET H26 76 1.918 2.028 0.071 - 2TET H27 77 1.806 2.136 0.262 - 2TET H28 78 2.259 2.499 0.218 - 2TET H29 79 2.306 2.741 0.275 - 2TET H30 80 2.122 2.908 0.298 - 2TET H31 81 1.836 2.611 0.196 - 2TET H32 82 1.766 2.833 0.249 - 2TET H33 83 1.969 3.028 0.170 - 2TET H34 84 1.831 2.833 0.494 - 2TET H35 85 1.795 2.999 0.440 - 2TET H36 86 1.966 2.944 0.459 - 2TET H37 87 2.036 2.438 0.438 - 2TET H38 88 1.937 2.522 0.652 - 3TET C45 89 1.776 3.091 0.176 - 3TET O5 90 1.660 3.070 0.222 - 3TET C46 91 1.800 3.216 0.100 - 3TET C47 92 1.920 3.234 0.027 - 3TET C48 93 1.942 3.355 -0.043 - 3TET C49 94 1.844 3.454 -0.051 - 3TET C50 95 1.872 3.587 -0.113 - 3TET C51 96 1.780 3.652 -0.194 - 3TET C52 97 1.809 3.784 -0.237 - 3TET C53 98 1.939 3.851 -0.218 - 3TET O6 99 1.969 3.979 -0.258 - 3TET C54 100 1.878 4.070 -0.204 - 3TET C55 101 2.031 3.774 -0.140 - 3TET C56 102 1.993 3.649 -0.084 - 3TET C57 103 1.653 3.593 -0.246 - 3TET C58 104 1.533 3.659 -0.247 - 3TET C59 105 1.429 3.601 -0.312 - 3TET C60 106 1.442 3.482 -0.389 - 3TET C61 107 1.562 3.412 -0.379 - 3TET C62 108 1.671 3.469 -0.310 - 3TET C63 109 1.579 3.281 -0.449 - 3TET N3 110 1.537 3.295 -0.584 - 3TET C64 111 1.498 3.164 -0.378 - 3TET C65 112 1.726 3.437 0.026 - 3TET C66 113 1.707 3.319 0.100 - 3TET H39 114 1.994 3.156 0.025 - 3TET H40 115 2.031 3.368 -0.104 - 3TET H41 116 1.738 3.846 -0.289 - 3TET H42 117 1.780 4.073 -0.254 - 3TET H43 118 1.919 4.171 -0.217 - 3TET H44 119 1.861 4.051 -0.097 - 3TET H45 120 2.124 3.818 -0.107 - 3TET H46 121 2.057 3.594 -0.017 - 3TET H47 122 1.525 3.755 -0.197 - 3TET H48 123 1.329 3.643 -0.303 - 3TET H49 124 1.364 3.435 -0.448 - 3TET H50 125 1.764 3.415 -0.306 - 3TET H51 126 1.685 3.258 -0.445 - 3TET H52 127 1.444 3.333 -0.596 - 3TET H53 128 1.508 3.073 -0.439 - 3TET H54 129 1.393 3.195 -0.372 - 3TET H55 130 1.536 3.143 -0.278 - 3TET H56 131 1.650 3.514 0.036 - 3TET H57 132 1.618 3.303 0.160 - 4TET C67 133 1.627 3.298 -0.690 - 4TET O7 134 1.739 3.251 -0.672 - 4TET C68 135 1.592 3.354 -0.824 - 4TET C69 136 1.667 3.305 -0.932 - 4TET C70 137 1.632 3.350 -1.061 - 4TET C71 138 1.528 3.444 -1.083 - 4TET C72 139 1.505 3.497 -1.219 - 4TET C73 140 1.377 3.541 -1.266 - 4TET C74 141 1.363 3.603 -1.389 - 4TET C75 142 1.475 3.629 -1.468 - 4TET O8 143 1.469 3.692 -1.587 - 4TET C76 144 1.342 3.697 -1.654 - 4TET C77 145 1.600 3.588 -1.420 - 4TET C78 146 1.613 3.527 -1.302 - 4TET C79 147 1.251 3.531 -1.185 - 4TET C80 148 1.168 3.643 -1.178 - 4TET C81 149 1.042 3.633 -1.118 - 4TET C82 150 1.007 3.514 -1.045 - 4TET C83 151 1.094 3.400 -1.048 - 4TET C84 152 1.210 3.405 -1.126 - 4TET C85 153 1.072 3.285 -0.954 - 4TET N4 154 1.176 3.273 -0.850 - 4TET C86 155 1.068 3.151 -1.016 - 4TET C87 156 1.459 3.490 -0.971 - 4TET C88 157 1.488 3.445 -0.843 - 4TET H58 158 1.745 3.232 -0.915 - 4TET H59 159 1.686 3.298 -1.140 - 4TET H60 160 1.262 3.632 -1.413 - 4TET H61 161 1.293 3.600 -1.638 - 4TET H62 162 1.353 3.715 -1.761 - 4TET H63 163 1.286 3.778 -1.609 - 4TET H64 164 1.687 3.608 -1.483 - 4TET H65 165 1.713 3.494 -1.274 - 4TET H66 166 1.203 3.740 -1.215 - 4TET H67 167 0.971 3.716 -1.115 - 4TET H68 168 0.913 3.516 -0.990 - 4TET H69 169 1.270 3.315 -1.127 - 4TET H70 170 0.975 3.301 -0.904 - 4TET H71 171 1.271 3.300 -0.874 - 4TET H72 172 1.061 3.075 -0.936 - 4TET H73 173 1.163 3.135 -1.068 - 4TET H74 174 0.991 3.132 -1.091 - 4TET H75 175 1.388 3.571 -0.983 - 4TET H76 176 1.440 3.492 -0.758 - 5CAP C89 177 1.009 3.283 0.434 - 5CAP O9 178 1.025 3.139 0.431 - 5CAP H77 179 1.020 3.322 0.535 - 5CAP H78 180 0.906 3.306 0.409 - 5CAP H79 181 1.078 3.334 0.366 - 6CAP C90 182 1.040 3.372 -0.436 - 6CAP C91 183 0.998 3.244 -0.518 - 6CAP C92 184 0.847 3.237 -0.515 - 6CAP C93 185 1.056 3.127 -0.443 - 6CAP O10 186 1.018 3.253 -0.659 - 6CAP C94 187 1.145 3.277 -0.713 - 6CAP O11 188 1.247 3.290 -0.651 - 6CAP H80 189 0.991 3.459 -0.479 - 6CAP H81 190 1.149 3.383 -0.441 - 6CAP H82 191 1.012 3.352 -0.332 - 6CAP H83 192 0.809 3.151 -0.572 - 6CAP H84 193 0.815 3.330 -0.564 - 6CAP H85 194 0.798 3.242 -0.418 - 6CAP H86 195 1.165 3.133 -0.431 - 6CAP H87 196 1.008 3.101 -0.348 - 6CAP H88 197 1.038 3.036 -0.502 - 4.32077 4.32077 4.32077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24000.0 - 197 - 1TET C1 1 1.930 3.029 0.504 - 1TET O1 2 1.978 3.096 0.594 - 1TET C2 3 1.788 3.001 0.512 - 1TET C3 4 1.729 2.903 0.423 - 1TET C4 5 1.597 2.872 0.430 - 1TET C5 6 1.508 2.939 0.519 - 1TET C6 7 1.367 2.908 0.520 - 1TET C7 8 1.293 2.886 0.639 - 1TET C8 9 1.157 2.869 0.633 - 1TET C9 10 1.093 2.862 0.509 - 1TET O2 11 0.959 2.847 0.511 - 1TET C10 12 0.890 2.814 0.390 - 1TET C11 13 1.164 2.883 0.391 - 1TET C12 14 1.299 2.901 0.398 - 1TET C13 15 1.355 2.865 0.773 - 1TET C14 16 1.297 2.916 0.890 - 1TET C15 17 1.359 2.904 1.015 - 1TET C16 18 1.477 2.830 1.026 - 1TET C17 19 1.532 2.762 0.913 - 1TET C18 20 1.472 2.789 0.792 - 1TET C19 21 1.651 2.675 0.931 - 1TET N1 22 1.718 2.642 0.805 - 1TET C20 23 1.618 2.544 1.011 - 1TET C21 24 1.564 3.028 0.612 - 1TET C22 25 1.704 3.056 0.618 - 1TET H1 26 1.794 2.840 0.364 - 1TET H2 27 1.558 2.797 0.362 - 1TET H3 28 1.092 2.848 0.717 - 1TET H4 29 0.902 2.901 0.326 - 1TET H5 30 0.787 2.784 0.411 - 1TET H6 31 0.939 2.729 0.340 - 1TET H7 32 1.110 2.890 0.298 - 1TET H8 33 1.361 2.926 0.312 - 1TET H9 34 1.210 2.980 0.883 - 1TET H10 35 1.308 2.956 1.095 - 1TET H11 36 1.522 2.819 1.124 - 1TET H12 37 1.522 2.749 0.704 - 1TET H13 38 1.718 2.738 0.991 - 1TET H14 39 1.696 2.550 0.765 - 1TET H15 40 1.713 2.500 1.039 - 1TET H16 41 1.566 2.473 0.946 - 1TET H17 42 1.556 2.563 1.100 - 1TET H18 43 1.497 3.067 0.687 - 1TET H19 44 1.740 3.113 0.702 - 2TET C23 45 1.826 2.707 0.751 - 2TET O3 46 1.869 2.801 0.817 - 2TET C24 47 1.909 2.649 0.643 - 2TET C25 48 1.844 2.567 0.553 - 2TET C26 49 1.917 2.497 0.456 - 2TET C27 50 2.055 2.515 0.441 - 2TET C28 51 2.129 2.441 0.339 - 2TET C29 52 2.076 2.425 0.207 - 2TET C30 53 2.138 2.331 0.117 - 2TET C31 54 2.250 2.253 0.156 - 2TET O4 55 2.301 2.158 0.072 - 2TET C32 56 2.404 2.070 0.118 - 2TET C33 57 2.295 2.268 0.290 - 2TET C34 58 2.240 2.365 0.373 - 2TET C35 59 1.966 2.502 0.144 - 2TET C36 60 1.958 2.643 0.148 - 2TET C37 61 1.855 2.714 0.081 - 2TET C38 62 1.751 2.646 0.017 - 2TET C39 63 1.750 2.503 0.005 - 2TET C40 64 1.862 2.435 0.065 - 2TET C41 65 1.651 2.418 -0.067 - 2TET N2 66 1.555 2.500 -0.147 - 2TET C42 67 1.569 2.336 0.035 - 2TET C43 68 2.122 2.605 0.528 - 2TET C44 69 2.043 2.669 0.629 - 2TET H20 70 1.738 2.544 0.562 - 2TET H21 71 1.862 2.428 0.393 - 2TET H22 72 2.096 2.331 0.017 - 2TET H23 73 2.494 2.127 0.141 - 2TET H24 74 2.427 2.011 0.030 - 2TET H25 75 2.367 2.016 0.206 - 2TET H26 76 2.381 2.213 0.326 - 2TET H27 77 2.284 2.367 0.472 - 2TET H28 78 2.026 2.698 0.212 - 2TET H29 79 1.852 2.822 0.081 - 2TET H30 80 1.666 2.704 -0.019 - 2TET H31 81 1.868 2.327 0.054 - 2TET H32 82 1.702 2.347 -0.134 - 2TET H33 83 1.459 2.503 -0.114 - 2TET H34 84 1.640 2.287 0.101 - 2TET H35 85 1.512 2.259 -0.016 - 2TET H36 86 1.500 2.399 0.092 - 2TET H37 87 2.229 2.623 0.520 - 2TET H38 88 2.101 2.733 0.696 - 3TET C45 89 1.578 2.549 -0.274 - 3TET O5 90 1.695 2.544 -0.314 - 3TET C46 91 1.463 2.587 -0.361 - 3TET C47 92 1.341 2.631 -0.308 - 3TET C48 93 1.231 2.658 -0.392 - 3TET C49 94 1.247 2.657 -0.531 - 3TET C50 95 1.133 2.698 -0.610 - 3TET C51 96 1.141 2.808 -0.700 - 3TET C52 97 1.023 2.828 -0.774 - 3TET C53 98 0.910 2.753 -0.775 - 3TET O6 99 0.804 2.785 -0.864 - 3TET C54 100 0.695 2.693 -0.878 - 3TET C55 101 0.903 2.646 -0.681 - 3TET C56 102 1.011 2.628 -0.596 - 3TET C57 103 1.259 2.908 -0.714 - 3TET C58 104 1.296 2.950 -0.840 - 3TET C59 105 1.399 3.043 -0.856 - 3TET C60 106 1.456 3.104 -0.748 - 3TET C61 107 1.413 3.070 -0.619 - 3TET C62 108 1.315 2.967 -0.604 - 3TET C63 109 1.476 3.139 -0.500 - 3TET N3 110 1.419 3.271 -0.487 - 3TET C64 111 1.628 3.153 -0.517 - 3TET C65 112 1.376 2.628 -0.585 - 3TET C66 113 1.477 2.586 -0.501 - 3TET H39 114 1.324 2.645 -0.202 - 3TET H40 115 1.142 2.694 -0.342 - 3TET H41 116 1.023 2.914 -0.842 - 3TET H42 117 0.637 2.719 -0.968 - 3TET H43 118 0.638 2.696 -0.785 - 3TET H44 119 0.724 2.589 -0.893 - 3TET H45 120 0.813 2.589 -0.665 - 3TET H46 121 1.004 2.551 -0.519 - 3TET H47 122 1.248 2.906 -0.926 - 3TET H48 123 1.428 3.066 -0.957 - 3TET H49 124 1.547 3.163 -0.760 - 3TET H50 125 1.287 2.947 -0.501 - 3TET H51 126 1.467 3.077 -0.411 - 3TET H52 127 1.440 3.340 -0.561 - 3TET H53 128 1.668 3.055 -0.545 - 3TET H54 129 1.670 3.191 -0.423 - 3TET H55 130 1.655 3.220 -0.601 - 3TET H56 131 1.388 2.626 -0.693 - 3TET H57 132 1.572 2.557 -0.545 - 4TET C67 133 1.320 3.302 -0.392 - 4TET O7 134 1.306 3.220 -0.301 - 4TET C68 135 1.232 3.421 -0.408 - 4TET C69 136 1.165 3.487 -0.300 - 4TET C70 137 1.082 3.602 -0.323 - 4TET C71 138 1.061 3.654 -0.455 - 4TET C72 139 0.968 3.762 -0.489 - 4TET C73 140 0.981 3.864 -0.593 - 4TET C74 141 0.878 3.961 -0.612 - 4TET C75 142 0.761 3.956 -0.536 - 4TET O8 143 0.658 4.045 -0.574 - 4TET C76 144 0.559 4.077 -0.472 - 4TET C77 145 0.749 3.864 -0.436 - 4TET C78 146 0.852 3.772 -0.405 - 4TET C79 147 1.112 3.889 -0.670 - 4TET C80 148 1.103 3.927 -0.804 - 4TET C81 149 1.221 3.946 -0.875 - 4TET C82 150 1.343 3.905 -0.818 - 4TET C83 151 1.352 3.871 -0.688 - 4TET C84 152 1.235 3.863 -0.613 - 4TET C85 153 1.490 3.838 -0.626 - 4TET N4 154 1.492 3.696 -0.599 - 4TET C86 155 1.524 3.910 -0.504 - 4TET C87 156 1.124 3.584 -0.563 - 4TET C88 157 1.214 3.478 -0.541 - 4TET H58 158 1.184 3.455 -0.199 - 4TET H59 159 1.039 3.652 -0.236 - 4TET H60 160 0.897 4.045 -0.679 - 4TET H61 161 0.505 4.170 -0.494 - 4TET H62 162 0.614 4.078 -0.378 - 4TET H63 163 0.489 3.992 -0.470 - 4TET H64 164 0.661 3.858 -0.374 - 4TET H65 165 0.822 3.703 -0.326 - 4TET H66 166 1.006 3.944 -0.849 - 4TET H67 167 1.210 3.970 -0.981 - 4TET H68 168 1.433 3.908 -0.879 - 4TET H69 169 1.245 3.843 -0.507 - 4TET H70 170 1.563 3.863 -0.703 - 4TET H71 171 1.465 3.659 -0.507 - 4TET H72 172 1.466 3.867 -0.421 - 4TET H73 173 1.499 4.016 -0.514 - 4TET H74 174 1.631 3.904 -0.480 - 4TET H75 175 1.106 3.611 -0.666 - 4TET H76 176 1.253 3.418 -0.623 - 5CAP C89 177 2.136 3.006 0.400 - 5CAP O9 178 1.996 2.979 0.396 - 5CAP H77 179 2.178 2.968 0.306 - 5CAP H78 180 2.177 2.951 0.486 - 5CAP H79 181 2.160 3.111 0.419 - 6CAP C90 182 1.471 3.456 -0.956 - 6CAP C91 183 1.598 3.535 -0.913 - 6CAP C92 184 1.649 3.610 -1.044 - 6CAP C93 185 1.708 3.442 -0.871 - 6CAP O10 186 1.563 3.642 -0.813 - 6CAP C94 187 1.528 3.598 -0.686 - 6CAP O11 188 1.529 3.487 -0.638 - 6CAP H80 189 1.422 3.409 -0.870 - 6CAP H81 190 1.491 3.370 -1.022 - 6CAP H82 191 1.407 3.520 -1.016 - 6CAP H83 192 1.574 3.685 -1.071 - 6CAP H84 193 1.661 3.535 -1.124 - 6CAP H85 194 1.744 3.661 -1.028 - 6CAP H86 195 1.792 3.501 -0.835 - 6CAP H87 196 1.677 3.357 -0.810 - 6CAP H88 197 1.751 3.401 -0.963 - 4.32038 4.32038 4.32038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28000.0 - 197 - 1TET C1 1 1.005 2.460 0.344 - 1TET O1 2 1.014 2.582 0.353 - 1TET C2 3 1.101 2.366 0.411 - 1TET C3 4 1.207 2.425 0.486 - 1TET C4 5 1.301 2.336 0.551 - 1TET C5 6 1.299 2.197 0.529 - 1TET C6 7 1.402 2.115 0.600 - 1TET C7 8 1.428 2.132 0.737 - 1TET C8 9 1.526 2.047 0.791 - 1TET C9 10 1.609 1.966 0.716 - 1TET O2 11 1.708 1.899 0.779 - 1TET C10 12 1.762 1.781 0.706 - 1TET C11 13 1.576 1.957 0.580 - 1TET C12 14 1.476 2.026 0.524 - 1TET C13 15 1.332 2.207 0.829 - 1TET C14 16 1.196 2.201 0.816 - 1TET C15 17 1.107 2.282 0.892 - 1TET C16 18 1.163 2.370 0.990 - 1TET C17 19 1.304 2.381 1.006 - 1TET C18 20 1.388 2.302 0.921 - 1TET C19 21 1.367 2.476 1.107 - 1TET N1 22 1.444 2.572 1.031 - 1TET C20 23 1.453 2.397 1.207 - 1TET C21 24 1.197 2.144 0.455 - 1TET C22 25 1.105 2.225 0.396 - 1TET H1 26 1.218 2.533 0.501 - 1TET H2 27 1.377 2.380 0.616 - 1TET H3 28 1.542 2.050 0.898 - 1TET H4 29 1.840 1.807 0.635 - 1TET H5 30 1.686 1.723 0.653 - 1TET H6 31 1.815 1.724 0.783 - 1TET H7 32 1.628 1.891 0.511 - 1TET H8 33 1.458 2.016 0.418 - 1TET H9 34 1.161 2.129 0.744 - 1TET H10 35 1.000 2.276 0.876 - 1TET H11 36 1.100 2.447 1.033 - 1TET H12 37 1.496 2.319 0.923 - 1TET H13 38 1.289 2.523 1.165 - 1TET H14 39 1.432 2.570 0.930 - 1TET H15 40 1.392 2.314 1.244 - 1TET H16 41 1.484 2.457 1.293 - 1TET H17 42 1.544 2.357 1.159 - 1TET H18 43 1.192 2.035 0.449 - 1TET H19 44 1.034 2.174 0.331 - 2TET C23 45 1.482 2.691 1.087 - 2TET O3 46 1.469 2.718 1.205 - 2TET C24 47 1.543 2.791 0.994 - 2TET C25 48 1.568 2.762 0.855 - 2TET C26 49 1.625 2.853 0.767 - 2TET C27 50 1.668 2.978 0.811 - 2TET C28 51 1.725 3.073 0.719 - 2TET C29 52 1.671 3.111 0.594 - 2TET C30 53 1.734 3.204 0.511 - 2TET C31 54 1.856 3.263 0.542 - 2TET O4 55 1.938 3.348 0.467 - 2TET C32 56 1.874 3.424 0.366 - 2TET C33 57 1.913 3.226 0.667 - 2TET C34 58 1.849 3.135 0.756 - 2TET C35 59 1.543 3.053 0.551 - 2TET C36 60 1.432 3.063 0.637 - 2TET C37 61 1.310 3.008 0.603 - 2TET C38 62 1.295 2.949 0.485 - 2TET C39 63 1.398 2.942 0.391 - 2TET C40 64 1.524 2.993 0.423 - 2TET C41 65 1.379 2.850 0.260 - 2TET N2 66 1.334 2.935 0.156 - 2TET C42 67 1.282 2.743 0.278 - 2TET C43 68 1.639 3.019 0.944 - 2TET C44 69 1.576 2.924 1.032 - 2TET H20 70 1.546 2.663 0.814 - 2TET H21 71 1.656 2.812 0.670 - 2TET H22 72 1.680 3.239 0.424 - 2TET H23 73 1.779 3.458 0.404 - 2TET H24 74 1.869 3.365 0.275 - 2TET H25 75 1.942 3.507 0.342 - 2TET H26 76 2.015 3.254 0.693 - 2TET H27 77 1.899 3.089 0.840 - 2TET H28 78 1.435 3.117 0.731 - 2TET H29 79 1.229 3.014 0.675 - 2TET H30 80 1.206 2.891 0.462 - 2TET H31 81 1.599 2.987 0.344 - 2TET H32 82 1.473 2.803 0.228 - 2TET H33 83 1.233 2.931 0.136 - 2TET H34 84 1.287 2.686 0.372 - 2TET H35 85 1.284 2.676 0.191 - 2TET H36 86 1.185 2.791 0.283 - 2TET H37 87 1.646 3.124 0.971 - 2TET H38 88 1.556 2.943 1.137 - 3TET C45 89 1.404 2.968 0.041 - 3TET O5 90 1.530 2.949 0.035 - 3TET C46 91 1.339 3.044 -0.071 - 3TET C47 92 1.405 3.055 -0.196 - 3TET C48 93 1.348 3.126 -0.300 - 3TET C49 94 1.218 3.183 -0.292 - 3TET C50 95 1.149 3.257 -0.404 - 3TET C51 96 1.158 3.218 -0.542 - 3TET C52 97 1.086 3.295 -0.638 - 3TET C53 98 1.017 3.410 -0.598 - 3TET O6 99 0.945 3.471 -0.699 - 3TET C54 100 0.899 3.608 -0.685 - 3TET C55 101 1.017 3.452 -0.470 - 3TET C56 102 1.083 3.380 -0.373 - 3TET C57 103 1.224 3.095 -0.590 - 3TET C58 104 1.215 2.966 -0.531 - 3TET C59 105 1.295 2.866 -0.565 - 3TET C60 106 1.373 2.869 -0.679 - 3TET C61 107 1.378 2.987 -0.751 - 3TET C62 108 1.306 3.097 -0.704 - 3TET C63 109 1.469 2.987 -0.873 - 3TET N3 110 1.563 3.102 -0.870 - 3TET C64 111 1.382 3.005 -0.999 - 3TET C65 112 1.150 3.161 -0.167 - 3TET C66 113 1.213 3.091 -0.066 - 3TET H39 114 1.501 3.007 -0.208 - 3TET H40 115 1.402 3.136 -0.394 - 3TET H41 116 1.085 3.261 -0.740 - 3TET H42 117 0.800 3.604 -0.638 - 3TET H43 118 0.882 3.657 -0.782 - 3TET H44 119 0.970 3.670 -0.630 - 3TET H45 120 0.956 3.534 -0.437 - 3TET H46 121 1.073 3.413 -0.270 - 3TET H47 122 1.156 2.951 -0.441 - 3TET H48 123 1.289 2.773 -0.509 - 3TET H49 124 1.424 2.777 -0.705 - 3TET H50 125 1.317 3.199 -0.742 - 3TET H51 126 1.533 2.901 -0.893 - 3TET H52 127 1.520 3.194 -0.880 - 3TET H53 128 1.329 3.101 -1.000 - 3TET H54 129 1.305 2.928 -0.994 - 3TET H55 130 1.449 2.993 -1.085 - 3TET H56 131 1.047 3.192 -0.153 - 3TET H57 132 1.147 3.067 0.018 - 4TET C67 133 1.697 3.095 -0.911 - 4TET O7 134 1.744 2.985 -0.943 - 4TET C68 135 1.786 3.213 -0.922 - 4TET C69 136 1.880 3.223 -1.021 - 4TET C70 137 1.960 3.341 -1.020 - 4TET C71 138 1.941 3.446 -0.938 - 4TET C72 139 2.039 3.565 -0.954 - 4TET C73 140 2.012 3.700 -0.946 - 4TET C74 141 2.115 3.791 -0.960 - 4TET C75 142 2.246 3.751 -0.978 - 4TET O8 143 2.353 3.836 -0.984 - 4TET C76 144 2.344 3.957 -0.906 - 4TET C77 145 2.275 3.620 -0.993 - 4TET C78 146 2.173 3.526 -0.976 - 4TET C79 147 1.874 3.755 -0.927 - 4TET C80 148 1.848 3.857 -0.837 - 4TET C81 149 1.729 3.913 -0.816 - 4TET C82 150 1.617 3.860 -0.883 - 4TET C83 151 1.638 3.761 -0.981 - 4TET C84 152 1.764 3.712 -1.006 - 4TET C85 153 1.521 3.704 -1.055 - 4TET N4 154 1.530 3.559 -1.026 - 4TET C86 155 1.535 3.724 -1.204 - 4TET C87 156 1.848 3.436 -0.836 - 4TET C88 157 1.770 3.321 -0.827 - 4TET H58 158 1.893 3.139 -1.089 - 4TET H59 159 2.031 3.349 -1.102 - 4TET H60 160 2.103 3.898 -0.946 - 4TET H61 161 2.439 4.008 -0.885 - 4TET H62 162 2.306 3.937 -0.805 - 4TET H63 163 2.278 4.021 -0.964 - 4TET H64 164 2.378 3.586 -1.004 - 4TET H65 165 2.195 3.418 -0.978 - 4TET H66 166 1.926 3.887 -0.768 - 4TET H67 167 1.716 3.989 -0.741 - 4TET H68 168 1.518 3.902 -0.871 - 4TET H69 169 1.782 3.631 -1.077 - 4TET H70 170 1.428 3.754 -1.026 - 4TET H71 171 1.610 3.523 -0.975 - 4TET H72 172 1.510 3.826 -1.236 - 4TET H73 173 1.457 3.663 -1.251 - 4TET H74 174 1.632 3.683 -1.233 - 4TET H75 175 1.837 3.517 -0.763 - 4TET H76 176 1.702 3.299 -0.745 - 5CAP C89 177 0.822 2.482 0.198 - 5CAP O9 178 0.914 2.400 0.266 - 5CAP H77 179 0.772 2.551 0.267 - 5CAP H78 180 0.737 2.429 0.154 - 5CAP H79 181 0.873 2.549 0.129 - 6CAP C90 182 1.136 3.374 -1.007 - 6CAP C91 183 1.205 3.432 -1.128 - 6CAP C92 184 1.107 3.525 -1.214 - 6CAP C93 185 1.263 3.327 -1.222 - 6CAP O10 186 1.307 3.522 -1.087 - 6CAP C94 187 1.422 3.479 -1.029 - 6CAP O11 188 1.446 3.369 -0.980 - 6CAP H80 189 1.110 3.457 -0.940 - 6CAP H81 190 1.197 3.302 -0.951 - 6CAP H82 191 1.048 3.312 -1.030 - 6CAP H83 192 1.016 3.470 -1.239 - 6CAP H84 193 1.162 3.548 -1.305 - 6CAP H85 194 1.075 3.612 -1.157 - 6CAP H86 195 1.183 3.278 -1.278 - 6CAP H87 196 1.324 3.376 -1.299 - 6CAP H88 197 1.311 3.246 -1.166 - 4.33104 4.33104 4.33104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32000.0 - 197 - 1TET C1 1 1.179 2.678 0.008 - 1TET O1 2 1.205 2.794 0.040 - 1TET C2 3 1.239 2.567 0.093 - 1TET C3 4 1.307 2.596 0.213 - 1TET C4 5 1.368 2.504 0.289 - 1TET C5 6 1.384 2.376 0.243 - 1TET C6 7 1.481 2.291 0.318 - 1TET C7 8 1.467 2.253 0.457 - 1TET C8 9 1.570 2.167 0.513 - 1TET C9 10 1.674 2.118 0.439 - 1TET O2 11 1.769 2.030 0.471 - 1TET C10 12 1.759 1.974 0.605 - 1TET C11 13 1.677 2.151 0.304 - 1TET C12 14 1.584 2.234 0.244 - 1TET C13 15 1.349 2.291 0.541 - 1TET C14 16 1.217 2.287 0.500 - 1TET C15 17 1.107 2.316 0.585 - 1TET C16 18 1.135 2.359 0.713 - 1TET C17 19 1.264 2.369 0.763 - 1TET C18 20 1.369 2.325 0.677 - 1TET C19 21 1.291 2.422 0.900 - 1TET N1 22 1.356 2.553 0.878 - 1TET C20 23 1.372 2.330 0.982 - 1TET C21 24 1.324 2.339 0.123 - 1TET C22 25 1.248 2.432 0.049 - 1TET H1 26 1.303 2.697 0.254 - 1TET H2 27 1.418 2.532 0.382 - 1TET H3 28 1.561 2.138 0.617 - 1TET H4 29 1.837 1.898 0.614 - 1TET H5 30 1.663 1.925 0.620 - 1TET H6 31 1.775 2.048 0.684 - 1TET H7 32 1.751 2.114 0.234 - 1TET H8 33 1.584 2.267 0.141 - 1TET H9 34 1.196 2.265 0.396 - 1TET H10 35 1.003 2.313 0.558 - 1TET H11 36 1.059 2.395 0.783 - 1TET H12 37 1.469 2.334 0.722 - 1TET H13 38 1.201 2.434 0.960 - 1TET H14 39 1.373 2.573 0.779 - 1TET H15 40 1.358 2.227 0.951 - 1TET H16 41 1.346 2.347 1.088 - 1TET H17 42 1.480 2.350 0.981 - 1TET H18 43 1.334 2.240 0.079 - 1TET H19 44 1.195 2.408 -0.042 - 2TET C23 45 1.342 2.661 0.969 - 2TET O3 46 1.306 2.646 1.080 - 2TET C24 47 1.380 2.798 0.927 - 2TET C25 48 1.473 2.820 0.826 - 2TET C26 49 1.506 2.951 0.785 - 2TET C27 50 1.450 3.060 0.852 - 2TET C28 51 1.494 3.194 0.814 - 2TET C29 52 1.478 3.242 0.686 - 2TET C30 53 1.535 3.367 0.645 - 2TET C31 54 1.611 3.449 0.743 - 2TET O4 55 1.670 3.571 0.722 - 2TET C32 56 1.606 3.639 0.611 - 2TET C33 57 1.624 3.391 0.872 - 2TET C34 58 1.568 3.269 0.901 - 2TET C35 59 1.412 3.159 0.582 - 2TET C36 60 1.287 3.114 0.598 - 2TET C37 61 1.220 3.041 0.508 - 2TET C38 62 1.284 3.011 0.382 - 2TET C39 63 1.415 3.058 0.358 - 2TET C40 64 1.475 3.132 0.456 - 2TET C41 65 1.497 3.017 0.237 - 2TET N2 66 1.411 3.026 0.124 - 2TET C42 67 1.561 2.884 0.256 - 2TET C43 68 1.354 3.044 0.954 - 2TET C44 69 1.324 2.909 0.996 - 2TET H20 70 1.530 2.738 0.785 - 2TET H21 71 1.589 2.978 0.720 - 2TET H22 72 1.534 3.407 0.544 - 2TET H23 73 1.497 3.628 0.619 - 2TET H24 74 1.642 3.592 0.519 - 2TET H25 75 1.639 3.744 0.613 - 2TET H26 76 1.667 3.449 0.952 - 2TET H27 77 1.573 3.229 1.003 - 2TET H28 78 1.230 3.139 0.687 - 2TET H29 79 1.122 2.998 0.525 - 2TET H30 80 1.232 2.962 0.301 - 2TET H31 81 1.575 3.169 0.437 - 2TET H32 82 1.585 3.083 0.232 - 2TET H33 83 1.323 2.977 0.139 - 2TET H34 84 1.656 2.875 0.203 - 2TET H35 85 1.499 2.802 0.220 - 2TET H36 86 1.592 2.869 0.360 - 2TET H37 87 1.306 3.128 1.005 - 2TET H38 88 1.261 2.888 1.083 - 3TET C45 89 1.448 3.039 -0.011 - 3TET O5 90 1.569 3.053 -0.034 - 3TET C46 91 1.352 3.055 -0.118 - 3TET C47 92 1.394 3.060 -0.249 - 3TET C48 93 1.299 3.086 -0.350 - 3TET C49 94 1.159 3.102 -0.329 - 3TET C50 95 1.068 3.154 -0.436 - 3TET C51 96 1.073 3.103 -0.571 - 3TET C52 97 0.992 3.167 -0.667 - 3TET C53 98 0.907 3.270 -0.640 - 3TET O6 99 0.830 3.326 -0.738 - 3TET C54 100 0.731 3.425 -0.716 - 3TET C55 101 0.900 3.319 -0.511 - 3TET C56 102 0.978 3.261 -0.407 - 3TET C57 103 1.162 2.998 -0.617 - 3TET C58 104 1.144 2.873 -0.571 - 3TET C59 105 1.208 2.764 -0.625 - 3TET C60 106 1.305 2.778 -0.724 - 3TET C61 107 1.334 2.908 -0.771 - 3TET C62 108 1.258 3.018 -0.722 - 3TET C63 109 1.426 2.925 -0.887 - 3TET N3 110 1.534 3.020 -0.858 - 3TET C64 111 1.347 2.980 -1.004 - 3TET C65 112 1.120 3.092 -0.192 - 3TET C66 113 1.220 3.068 -0.090 - 3TET H39 114 1.501 3.054 -0.268 - 3TET H40 115 1.339 3.102 -0.450 - 3TET H41 116 1.006 3.129 -0.767 - 3TET H42 117 0.780 3.518 -0.686 - 3TET H43 118 0.662 3.385 -0.641 - 3TET H44 119 0.682 3.437 -0.813 - 3TET H45 120 0.835 3.404 -0.491 - 3TET H46 121 0.976 3.304 -0.307 - 3TET H47 122 1.071 2.849 -0.495 - 3TET H48 123 1.188 2.662 -0.592 - 3TET H49 124 1.356 2.691 -0.763 - 3TET H50 125 1.265 3.120 -0.760 - 3TET H51 126 1.474 2.830 -0.913 - 3TET H52 127 1.518 3.083 -0.780 - 3TET H53 128 1.409 2.974 -1.093 - 3TET H54 129 1.310 3.081 -0.988 - 3TET H55 130 1.264 2.912 -1.024 - 3TET H56 131 1.014 3.100 -0.171 - 3TET H57 132 1.187 3.067 0.014 - 4TET C67 133 1.661 3.012 -0.921 - 4TET O7 134 1.674 2.919 -1.001 - 4TET C68 135 1.769 3.105 -0.892 - 4TET C69 136 1.878 3.113 -0.981 - 4TET C70 137 1.987 3.201 -0.953 - 4TET C71 138 1.994 3.276 -0.838 - 4TET C72 139 2.110 3.357 -0.805 - 4TET C73 140 2.099 3.496 -0.765 - 4TET C74 141 2.219 3.561 -0.729 - 4TET C75 142 2.345 3.505 -0.746 - 4TET O8 143 2.450 3.588 -0.712 - 4TET C76 144 2.577 3.522 -0.691 - 4TET C77 145 2.352 3.369 -0.780 - 4TET C78 146 2.237 3.293 -0.807 - 4TET C79 147 1.971 3.579 -0.767 - 4TET C80 148 1.948 3.672 -0.665 - 4TET C81 149 1.828 3.745 -0.657 - 4TET C82 150 1.719 3.710 -0.738 - 4TET C83 151 1.742 3.619 -0.839 - 4TET C84 152 1.869 3.559 -0.859 - 4TET C85 153 1.626 3.572 -0.928 - 4TET N4 154 1.584 3.435 -0.891 - 4TET C86 155 1.665 3.589 -1.072 - 4TET C87 156 1.885 3.265 -0.749 - 4TET C88 157 1.773 3.184 -0.777 - 4TET H58 158 1.893 3.050 -1.068 - 4TET H59 159 2.076 3.207 -1.015 - 4TET H60 160 2.230 3.663 -0.694 - 4TET H61 161 2.651 3.594 -0.655 - 4TET H62 162 2.618 3.478 -0.783 - 4TET H63 163 2.567 3.437 -0.623 - 4TET H64 164 2.446 3.316 -0.783 - 4TET H65 165 2.239 3.189 -0.839 - 4TET H66 166 2.020 3.699 -0.588 - 4TET H67 167 1.825 3.817 -0.578 - 4TET H68 168 1.619 3.748 -0.721 - 4TET H69 169 1.884 3.486 -0.939 - 4TET H70 170 1.541 3.640 -0.916 - 4TET H71 171 1.637 3.353 -0.922 - 4TET H72 172 1.748 3.526 -1.108 - 4TET H73 173 1.699 3.694 -1.075 - 4TET H74 174 1.577 3.564 -1.131 - 4TET H75 175 1.884 3.317 -0.653 - 4TET H76 176 1.697 3.175 -0.700 - 5CAP C89 177 1.097 2.750 -0.206 - 5CAP O9 178 1.126 2.639 -0.115 - 5CAP H77 179 1.024 2.713 -0.279 - 5CAP H78 180 1.188 2.779 -0.259 - 5CAP H79 181 1.043 2.828 -0.152 - 6CAP C90 182 1.274 3.424 -0.574 - 6CAP C91 183 1.278 3.508 -0.700 - 6CAP C92 184 1.240 3.651 -0.664 - 6CAP C93 185 1.182 3.458 -0.807 - 6CAP O10 186 1.411 3.524 -0.757 - 6CAP C94 187 1.471 3.418 -0.807 - 6CAP O11 188 1.435 3.299 -0.799 - 6CAP H80 189 1.174 3.396 -0.540 - 6CAP H81 190 1.307 3.482 -0.486 - 6CAP H82 191 1.329 3.330 -0.580 - 6CAP H83 192 1.145 3.651 -0.610 - 6CAP H84 193 1.228 3.712 -0.753 - 6CAP H85 194 1.319 3.697 -0.605 - 6CAP H86 195 1.078 3.467 -0.775 - 6CAP H87 196 1.187 3.518 -0.898 - 6CAP H88 197 1.195 3.350 -0.822 - 4.32622 4.32622 4.32622 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34000.0 - 197 - 1TET C1 1 1.550 2.452 0.724 - 1TET O1 2 1.627 2.390 0.654 - 1TET C2 3 1.406 2.430 0.700 - 1TET C3 4 1.316 2.533 0.727 - 1TET C4 5 1.183 2.520 0.694 - 1TET C5 6 1.138 2.396 0.630 - 1TET C6 7 0.998 2.382 0.597 - 1TET C7 8 0.954 2.313 0.474 - 1TET C8 9 0.814 2.288 0.461 - 1TET C9 10 0.720 2.347 0.544 - 1TET O2 11 0.587 2.331 0.510 - 1TET C10 12 0.488 2.393 0.592 - 1TET C11 13 0.760 2.428 0.647 - 1TET C12 14 0.896 2.445 0.676 - 1TET C13 15 1.049 2.270 0.368 - 1TET C14 16 1.071 2.134 0.349 - 1TET C15 17 1.157 2.092 0.254 - 1TET C16 18 1.225 2.186 0.167 - 1TET C17 19 1.209 2.324 0.184 - 1TET C18 20 1.126 2.365 0.291 - 1TET C19 21 1.281 2.416 0.094 - 1TET N1 22 1.397 2.464 0.168 - 1TET C20 23 1.204 2.542 0.047 - 1TET C21 24 1.230 2.287 0.621 - 1TET C22 25 1.366 2.305 0.651 - 1TET H1 26 1.359 2.622 0.771 - 1TET H2 27 1.114 2.597 0.726 - 1TET H3 28 0.779 2.220 0.385 - 1TET H4 29 0.392 2.356 0.556 - 1TET H5 30 0.488 2.502 0.601 - 1TET H6 31 0.496 2.361 0.697 - 1TET H7 32 0.687 2.473 0.714 - 1TET H8 33 0.919 2.509 0.761 - 1TET H9 34 1.019 2.060 0.409 - 1TET H10 35 1.164 1.985 0.237 - 1TET H11 36 1.295 2.156 0.089 - 1TET H12 37 1.109 2.470 0.312 - 1TET H13 38 1.317 2.356 0.009 - 1TET H14 39 1.411 2.442 0.266 - 1TET H15 40 1.155 2.594 0.130 - 1TET H16 41 1.128 2.520 -0.029 - 1TET H17 42 1.266 2.614 -0.006 - 1TET H18 43 1.192 2.194 0.580 - 1TET H19 44 1.446 2.232 0.633 - 2TET C23 45 1.520 2.481 0.097 - 2TET O3 46 1.523 2.492 -0.027 - 2TET C24 47 1.648 2.511 0.173 - 2TET C25 48 1.761 2.549 0.102 - 2TET C26 49 1.876 2.583 0.168 - 2TET C27 50 1.888 2.584 0.307 - 2TET C28 51 2.023 2.613 0.370 - 2TET C29 52 2.045 2.702 0.481 - 2TET C30 53 2.181 2.714 0.533 - 2TET C31 54 2.286 2.639 0.483 - 2TET O4 55 2.405 2.650 0.552 - 2TET C32 56 2.523 2.603 0.478 - 2TET C33 57 2.258 2.546 0.378 - 2TET C34 58 2.135 2.541 0.322 - 2TET C35 59 1.935 2.790 0.530 - 2TET C36 60 1.925 2.802 0.673 - 2TET C37 61 1.823 2.885 0.734 - 2TET C38 62 1.745 2.958 0.643 - 2TET C39 63 1.760 2.953 0.505 - 2TET C40 64 1.856 2.872 0.448 - 2TET C41 65 1.683 3.054 0.420 - 2TET N2 66 1.615 2.985 0.307 - 2TET C42 67 1.784 3.162 0.377 - 2TET C43 68 1.779 2.541 0.384 - 2TET C44 69 1.658 2.508 0.317 - 2TET H20 70 1.754 2.556 -0.007 - 2TET H21 71 1.962 2.619 0.113 - 2TET H22 72 2.204 2.787 0.609 - 2TET H23 73 2.614 2.620 0.536 - 2TET H24 74 2.528 2.657 0.385 - 2TET H25 75 2.506 2.496 0.457 - 2TET H26 76 2.330 2.472 0.346 - 2TET H27 77 2.128 2.474 0.237 - 2TET H28 78 1.981 2.731 0.733 - 2TET H29 79 1.813 2.877 0.841 - 2TET H30 80 1.664 3.014 0.690 - 2TET H31 81 1.870 2.864 0.340 - 2TET H32 82 1.607 3.106 0.476 - 2TET H33 83 1.643 2.890 0.284 - 2TET H34 84 1.858 3.121 0.306 - 2TET H35 85 1.837 3.195 0.466 - 2TET H36 86 1.737 3.243 0.320 - 2TET H37 87 1.791 2.533 0.492 - 2TET H38 88 1.580 2.467 0.380 - 3TET C45 89 1.519 3.048 0.233 - 3TET O5 90 1.473 3.155 0.272 - 3TET C46 91 1.462 2.986 0.109 - 3TET C47 92 1.354 3.046 0.039 - 3TET C48 93 1.307 2.993 -0.078 - 3TET C49 94 1.381 2.887 -0.146 - 3TET C50 95 1.351 2.843 -0.287 - 3TET C51 96 1.331 2.919 -0.404 - 3TET C52 97 1.305 2.858 -0.520 - 3TET C53 98 1.301 2.714 -0.533 - 3TET O6 99 1.283 2.663 -0.659 - 3TET C54 100 1.213 2.540 -0.660 - 3TET C55 101 1.309 2.641 -0.413 - 3TET C56 102 1.334 2.703 -0.296 - 3TET C57 103 1.331 3.067 -0.408 - 3TET C58 104 1.430 3.147 -0.351 - 3TET C59 105 1.420 3.286 -0.360 - 3TET C60 106 1.320 3.345 -0.441 - 3TET C61 107 1.227 3.267 -0.508 - 3TET C62 108 1.229 3.129 -0.484 - 3TET C63 109 1.139 3.330 -0.617 - 3TET N3 110 1.224 3.407 -0.707 - 3TET C64 111 1.033 3.417 -0.555 - 3TET C65 112 1.493 2.830 -0.078 - 3TET C66 113 1.531 2.878 0.050 - 3TET H39 114 1.300 3.130 0.080 - 3TET H40 115 1.218 3.033 -0.126 - 3TET H41 116 1.285 2.909 -0.613 - 3TET H42 117 1.184 2.519 -0.762 - 3TET H43 118 1.118 2.555 -0.608 - 3TET H44 119 1.265 2.453 -0.618 - 3TET H45 120 1.293 2.534 -0.415 - 3TET H46 121 1.348 2.648 -0.204 - 3TET H47 122 1.504 3.094 -0.292 - 3TET H48 123 1.490 3.350 -0.308 - 3TET H49 124 1.326 3.453 -0.457 - 3TET H50 125 1.158 3.067 -0.536 - 3TET H51 126 1.086 3.249 -0.667 - 3TET H52 127 1.282 3.478 -0.662 - 3TET H53 128 0.955 3.450 -0.623 - 3TET H54 129 1.090 3.499 -0.512 - 3TET H55 130 0.975 3.376 -0.473 - 3TET H56 131 1.542 2.750 -0.134 - 3TET H57 132 1.607 2.826 0.108 - 4TET C67 133 1.271 3.362 -0.833 - 4TET O7 134 1.213 3.272 -0.892 - 4TET C68 135 1.389 3.431 -0.895 - 4TET C69 136 1.402 3.438 -1.038 - 4TET C70 137 1.520 3.495 -1.101 - 4TET C71 138 1.624 3.547 -1.017 - 4TET C72 139 1.749 3.607 -1.068 - 4TET C73 140 1.804 3.730 -1.024 - 4TET C74 141 1.921 3.773 -1.080 - 4TET C75 142 1.989 3.701 -1.184 - 4TET O8 143 2.106 3.730 -1.244 - 4TET C76 144 2.144 3.869 -1.238 - 4TET C77 145 1.936 3.577 -1.218 - 4TET C78 146 1.814 3.533 -1.165 - 4TET C79 147 1.741 3.799 -0.916 - 4TET C80 148 1.816 3.817 -0.794 - 4TET C81 149 1.757 3.884 -0.688 - 4TET C82 150 1.626 3.931 -0.693 - 4TET C83 151 1.549 3.910 -0.811 - 4TET C84 152 1.606 3.838 -0.917 - 4TET C85 153 1.404 3.952 -0.809 - 4TET N4 154 1.327 3.829 -0.784 - 4TET C86 155 1.354 4.023 -0.938 - 4TET C87 156 1.601 3.537 -0.877 - 4TET C88 157 1.486 3.486 -0.815 - 4TET H58 158 1.332 3.390 -1.106 - 4TET H59 159 1.530 3.490 -1.209 - 4TET H60 160 1.967 3.864 -1.044 - 4TET H61 161 2.063 3.942 -1.244 - 4TET H62 162 2.230 3.892 -1.302 - 4TET H63 163 2.182 3.887 -1.137 - 4TET H64 164 1.992 3.521 -1.292 - 4TET H65 165 1.773 3.439 -1.200 - 4TET H66 166 1.917 3.778 -0.795 - 4TET H67 167 1.817 3.887 -0.597 - 4TET H68 168 1.597 3.992 -0.610 - 4TET H69 169 1.540 3.813 -0.999 - 4TET H70 170 1.392 4.030 -0.733 - 4TET H71 171 1.377 3.748 -0.822 - 4TET H72 172 1.361 3.949 -1.018 - 4TET H73 173 1.419 4.106 -0.966 - 4TET H74 174 1.249 4.052 -0.935 - 4TET H75 175 1.685 3.577 -0.822 - 4TET H76 176 1.484 3.488 -0.707 - 5CAP C89 177 1.725 2.547 0.855 - 5CAP O9 178 1.588 2.544 0.813 - 5CAP H77 179 1.771 2.589 0.765 - 5CAP H78 180 1.767 2.450 0.886 - 5CAP H79 181 1.738 2.615 0.939 - 6CAP C90 182 1.128 4.020 -0.409 - 6CAP C91 183 1.164 3.881 -0.467 - 6CAP C92 184 1.031 3.804 -0.470 - 6CAP C93 185 1.268 3.821 -0.373 - 6CAP O10 186 1.214 3.898 -0.602 - 6CAP C94 187 1.267 3.797 -0.668 - 6CAP O11 188 1.254 3.676 -0.649 - 6CAP H80 189 1.062 4.070 -0.482 - 6CAP H81 190 1.224 4.072 -0.403 - 6CAP H82 191 1.080 4.023 -0.311 - 6CAP H83 192 0.983 3.812 -0.371 - 6CAP H84 193 1.058 3.698 -0.474 - 6CAP H85 194 0.962 3.835 -0.548 - 6CAP H86 195 1.360 3.879 -0.391 - 6CAP H87 196 1.228 3.839 -0.272 - 6CAP H88 197 1.283 3.713 -0.375 - 4.33227 4.33227 4.33227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38000.0 - 197 - 1TET C1 1 1.119 2.132 0.676 - 1TET O1 2 1.047 2.207 0.611 - 1TET C2 3 1.255 2.170 0.713 - 1TET C3 4 1.303 2.301 0.695 - 1TET C4 5 1.432 2.336 0.747 - 1TET C5 6 1.512 2.257 0.832 - 1TET C6 7 1.646 2.304 0.876 - 1TET C7 8 1.666 2.421 0.953 - 1TET C8 9 1.806 2.458 0.978 - 1TET C9 10 1.913 2.381 0.926 - 1TET O2 11 2.041 2.436 0.944 - 1TET C10 12 2.146 2.367 0.877 - 1TET C11 13 1.882 2.256 0.870 - 1TET C12 14 1.753 2.220 0.840 - 1TET C13 15 1.561 2.510 1.001 - 1TET C14 16 1.453 2.455 1.072 - 1TET C15 17 1.350 2.535 1.124 - 1TET C16 18 1.361 2.669 1.107 - 1TET C17 19 1.468 2.729 1.047 - 1TET C18 20 1.568 2.648 0.995 - 1TET C19 21 1.481 2.877 1.034 - 1TET N1 22 1.420 2.908 0.909 - 1TET C20 23 1.628 2.923 1.052 - 1TET C21 24 1.455 2.134 0.865 - 1TET C22 25 1.336 2.093 0.804 - 1TET H1 26 1.240 2.377 0.649 - 1TET H2 27 1.474 2.431 0.715 - 1TET H3 28 1.824 2.551 1.032 - 1TET H4 29 2.112 2.347 0.775 - 1TET H5 30 2.169 2.273 0.927 - 1TET H6 31 2.239 2.426 0.878 - 1TET H7 32 1.961 2.189 0.836 - 1TET H8 33 1.752 2.126 0.786 - 1TET H9 34 1.451 2.348 1.085 - 1TET H10 35 1.263 2.492 1.172 - 1TET H11 36 1.280 2.730 1.146 - 1TET H12 37 1.658 2.686 0.950 - 1TET H13 38 1.425 2.933 1.109 - 1TET H14 39 1.482 2.903 0.827 - 1TET H15 40 1.696 2.876 0.980 - 1TET H16 41 1.668 2.907 1.153 - 1TET H17 42 1.635 3.031 1.040 - 1TET H18 43 1.502 2.072 0.941 - 1TET H19 44 1.293 1.998 0.834 - 2TET C23 45 1.307 2.977 0.897 - 2TET O3 46 1.233 2.977 0.995 - 2TET C24 47 1.274 3.036 0.765 - 2TET C25 48 1.378 3.065 0.675 - 2TET C26 49 1.355 3.123 0.555 - 2TET C27 50 1.224 3.146 0.506 - 2TET C28 51 1.192 3.212 0.375 - 2TET C29 52 1.180 3.141 0.253 - 2TET C30 53 1.145 3.220 0.138 - 2TET C31 54 1.124 3.359 0.143 - 2TET O4 55 1.110 3.423 0.022 - 2TET C32 56 1.081 3.562 0.020 - 2TET C33 57 1.136 3.421 0.266 - 2TET C34 58 1.170 3.349 0.381 - 2TET C35 59 1.194 2.990 0.248 - 2TET C36 60 1.104 2.909 0.325 - 2TET C37 61 1.113 2.770 0.310 - 2TET C38 62 1.203 2.708 0.216 - 2TET C39 63 1.281 2.790 0.131 - 2TET C40 64 1.268 2.928 0.146 - 2TET C41 65 1.375 2.730 0.023 - 2TET N2 66 1.325 2.764 -0.105 - 2TET C42 67 1.399 2.581 0.033 - 2TET C43 68 1.120 3.120 0.595 - 2TET C44 69 1.141 3.074 0.728 - 2TET H20 70 1.481 3.038 0.700 - 2TET H21 71 1.440 3.155 0.495 - 2TET H22 72 1.148 3.171 0.041 - 2TET H23 73 0.982 3.575 0.064 - 2TET H24 74 1.067 3.603 -0.081 - 2TET H25 75 1.151 3.625 0.075 - 2TET H26 76 1.130 3.529 0.264 - 2TET H27 77 1.186 3.399 0.475 - 2TET H28 78 1.031 2.954 0.391 - 2TET H29 79 1.045 2.707 0.366 - 2TET H30 80 1.196 2.601 0.199 - 2TET H31 81 1.329 2.986 0.077 - 2TET H32 82 1.474 2.777 0.024 - 2TET H33 83 1.279 2.692 -0.161 - 2TET H34 84 1.481 2.546 -0.031 - 2TET H35 85 1.312 2.520 0.005 - 2TET H36 86 1.432 2.545 0.132 - 2TET H37 87 1.018 3.139 0.563 - 2TET H38 88 1.059 3.067 0.797 - 3TET C45 89 1.375 2.866 -0.186 - 3TET O5 90 1.459 2.938 -0.139 - 3TET C46 91 1.309 2.892 -0.319 - 3TET C47 92 1.362 2.984 -0.407 - 3TET C48 93 1.311 3.008 -0.529 - 3TET C49 94 1.202 2.939 -0.573 - 3TET C50 95 1.153 2.959 -0.707 - 3TET C51 96 1.230 2.949 -0.823 - 3TET C52 97 1.174 2.977 -0.949 - 3TET C53 98 1.038 3.024 -0.953 - 3TET O6 99 0.970 3.058 -1.072 - 3TET C54 100 1.031 3.019 -1.194 - 3TET C55 101 0.962 3.031 -0.839 - 3TET C56 102 1.016 2.999 -0.718 - 3TET C57 103 1.367 2.888 -0.823 - 3TET C58 104 1.411 2.778 -0.746 - 3TET C59 105 1.541 2.727 -0.747 - 3TET C60 106 1.637 2.790 -0.832 - 3TET C61 107 1.603 2.900 -0.908 - 3TET C62 108 1.472 2.952 -0.901 - 3TET C63 109 1.705 2.962 -1.001 - 3TET N3 110 1.738 3.093 -0.941 - 3TET C64 111 1.648 2.982 -1.143 - 3TET C65 112 1.139 2.846 -0.486 - 3TET C66 113 1.195 2.820 -0.361 - 3TET H39 114 1.444 3.046 -0.371 - 3TET H40 115 1.365 3.079 -0.593 - 3TET H41 116 1.225 2.965 -1.044 - 3TET H42 117 1.117 3.084 -1.211 - 3TET H43 118 0.961 3.017 -1.278 - 3TET H44 119 1.059 2.915 -1.185 - 3TET H45 120 0.857 3.060 -0.850 - 3TET H46 121 0.951 3.008 -0.632 - 3TET H47 122 1.336 2.732 -0.684 - 3TET H48 123 1.577 2.646 -0.682 - 3TET H49 124 1.734 2.745 -0.848 - 3TET H50 125 1.446 3.041 -0.956 - 3TET H51 126 1.794 2.899 -1.010 - 3TET H52 127 1.661 3.142 -0.893 - 3TET H53 128 1.581 2.905 -1.181 - 3TET H54 129 1.730 2.993 -1.215 - 3TET H55 130 1.593 3.075 -1.152 - 3TET H56 131 1.049 2.798 -0.524 - 3TET H57 132 1.140 2.745 -0.304 - 4TET C67 133 1.862 3.152 -0.951 - 4TET O7 134 1.943 3.100 -1.025 - 4TET C68 135 1.896 3.271 -0.870 - 4TET C69 136 2.013 3.341 -0.891 - 4TET C70 137 2.055 3.445 -0.807 - 4TET C71 138 1.978 3.494 -0.706 - 4TET C72 139 2.011 3.608 -0.618 - 4TET C73 140 1.922 3.715 -0.578 - 4TET C74 141 1.979 3.822 -0.505 - 4TET C75 142 2.112 3.827 -0.460 - 4TET O8 143 2.154 3.947 -0.406 - 4TET C76 144 2.287 3.967 -0.361 - 4TET C77 145 2.191 3.714 -0.489 - 4TET C78 146 2.144 3.604 -0.565 - 4TET C79 147 1.785 3.729 -0.634 - 4TET C80 148 1.683 3.784 -0.557 - 4TET C81 149 1.555 3.796 -0.597 - 4TET C82 150 1.517 3.760 -0.722 - 4TET C83 151 1.617 3.710 -0.815 - 4TET C84 152 1.751 3.700 -0.768 - 4TET C85 153 1.582 3.667 -0.956 - 4TET N4 154 1.608 3.522 -0.967 - 4TET C86 155 1.672 3.733 -1.058 - 4TET C87 156 1.856 3.426 -0.681 - 4TET C88 157 1.813 3.314 -0.761 - 4TET H58 158 2.081 3.319 -0.972 - 4TET H59 159 2.148 3.496 -0.829 - 4TET H60 160 1.925 3.914 -0.486 - 4TET H61 161 2.303 4.063 -0.311 - 4TET H62 162 2.366 3.961 -0.436 - 4TET H63 163 2.312 3.890 -0.287 - 4TET H64 164 2.292 3.708 -0.450 - 4TET H65 165 2.212 3.524 -0.593 - 4TET H66 166 1.711 3.809 -0.455 - 4TET H67 167 1.482 3.840 -0.529 - 4TET H68 168 1.418 3.768 -0.763 - 4TET H69 169 1.828 3.661 -0.834 - 4TET H70 170 1.481 3.697 -0.987 - 4TET H71 171 1.701 3.480 -0.967 - 4TET H72 172 1.651 3.840 -1.074 - 4TET H73 173 1.675 3.678 -1.154 - 4TET H74 174 1.774 3.726 -1.022 - 4TET H75 175 1.782 3.455 -0.606 - 4TET H76 176 1.713 3.278 -0.741 - 5CAP C89 177 0.955 1.963 0.700 - 5CAP O9 178 1.088 2.011 0.723 - 5CAP H77 179 0.934 1.939 0.595 - 5CAP H78 180 0.880 2.037 0.727 - 5CAP H79 181 0.946 1.876 0.766 - 6CAP C90 182 1.261 3.289 -0.791 - 6CAP C91 183 1.272 3.392 -0.907 - 6CAP C92 184 1.157 3.489 -0.893 - 6CAP C93 185 1.263 3.314 -1.041 - 6CAP O10 186 1.388 3.480 -0.907 - 6CAP C94 187 1.514 3.429 -0.922 - 6CAP O11 188 1.549 3.309 -0.915 - 6CAP H80 189 1.338 3.214 -0.813 - 6CAP H81 190 1.162 3.243 -0.791 - 6CAP H82 191 1.285 3.326 -0.692 - 6CAP H83 192 1.140 3.544 -0.986 - 6CAP H84 193 1.182 3.561 -0.815 - 6CAP H85 194 1.061 3.441 -0.877 - 6CAP H86 195 1.285 3.387 -1.120 - 6CAP H87 196 1.342 3.238 -1.040 - 6CAP H88 197 1.163 3.271 -1.047 - 4.31886 4.31886 4.31886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40000.0 - 197 - 1TET C1 1 1.411 2.130 0.054 - 1TET O1 2 1.391 2.243 0.010 - 1TET C2 3 1.442 2.128 0.199 - 1TET C3 4 1.444 2.244 0.276 - 1TET C4 5 1.470 2.238 0.417 - 1TET C5 6 1.507 2.120 0.478 - 1TET C6 7 1.543 2.107 0.617 - 1TET C7 8 1.476 2.161 0.728 - 1TET C8 9 1.526 2.144 0.857 - 1TET C9 10 1.632 2.054 0.878 - 1TET O2 11 1.670 2.034 1.004 - 1TET C10 12 1.765 1.932 1.033 - 1TET C11 13 1.700 1.999 0.769 - 1TET C12 14 1.658 2.030 0.643 - 1TET C13 15 1.355 2.247 0.719 - 1TET C14 16 1.252 2.213 0.632 - 1TET C15 17 1.138 2.290 0.619 - 1TET C16 18 1.126 2.406 0.702 - 1TET C17 19 1.226 2.439 0.795 - 1TET C18 20 1.343 2.368 0.791 - 1TET C19 21 1.208 2.558 0.883 - 1TET N1 22 1.279 2.669 0.823 - 1TET C20 23 1.255 2.528 1.024 - 1TET C21 24 1.496 1.998 0.398 - 1TET C22 25 1.462 2.006 0.264 - 1TET H1 26 1.406 2.334 0.229 - 1TET H2 27 1.474 2.329 0.475 - 1TET H3 28 1.471 2.187 0.940 - 1TET H4 29 1.865 1.961 1.000 - 1TET H5 30 1.751 1.834 0.985 - 1TET H6 31 1.762 1.919 1.142 - 1TET H7 32 1.787 1.939 0.794 - 1TET H8 33 1.714 1.998 0.556 - 1TET H9 34 1.257 2.120 0.577 - 1TET H10 35 1.055 2.265 0.552 - 1TET H11 36 1.039 2.469 0.693 - 1TET H12 37 1.425 2.393 0.857 - 1TET H13 38 1.101 2.580 0.883 - 1TET H14 39 1.373 2.651 0.787 - 1TET H15 40 1.350 2.475 1.035 - 1TET H16 41 1.178 2.473 1.080 - 1TET H17 42 1.257 2.623 1.076 - 1TET H18 43 1.512 1.906 0.452 - 1TET H19 44 1.449 1.916 0.203 - 2TET C23 45 1.239 2.801 0.824 - 2TET O3 46 1.129 2.830 0.869 - 2TET C24 47 1.324 2.914 0.774 - 2TET C25 48 1.449 2.888 0.721 - 2TET C26 49 1.537 2.992 0.697 - 2TET C27 50 1.498 3.128 0.704 - 2TET C28 51 1.590 3.240 0.673 - 2TET C29 52 1.544 3.360 0.611 - 2TET C30 53 1.634 3.470 0.592 - 2TET C31 54 1.774 3.452 0.635 - 2TET O4 55 1.867 3.550 0.607 - 2TET C32 56 1.824 3.673 0.539 - 2TET C33 57 1.817 3.329 0.684 - 2TET C34 58 1.724 3.224 0.711 - 2TET C35 59 1.411 3.366 0.547 - 2TET C36 60 1.320 3.471 0.575 - 2TET C37 61 1.206 3.489 0.499 - 2TET C38 62 1.169 3.387 0.408 - 2TET C39 63 1.249 3.274 0.392 - 2TET C40 64 1.373 3.266 0.456 - 2TET C41 65 1.208 3.156 0.307 - 2TET N2 66 1.162 3.198 0.171 - 2TET C42 67 1.101 3.073 0.377 - 2TET C43 68 1.373 3.154 0.762 - 2TET C44 69 1.288 3.047 0.800 - 2TET H20 70 1.476 2.784 0.705 - 2TET H21 71 1.638 2.968 0.667 - 2TET H22 72 1.594 3.556 0.539 - 2TET H23 73 1.767 3.735 0.609 - 2TET H24 74 1.760 3.650 0.452 - 2TET H25 75 1.910 3.727 0.499 - 2TET H26 76 1.923 3.326 0.707 - 2TET H27 77 1.755 3.135 0.764 - 2TET H28 78 1.351 3.543 0.651 - 2TET H29 79 1.134 3.569 0.514 - 2TET H30 80 1.074 3.401 0.360 - 2TET H31 81 1.438 3.181 0.432 - 2TET H32 82 1.300 3.098 0.295 - 2TET H33 83 1.094 3.273 0.161 - 2TET H34 84 1.127 3.051 0.481 - 2TET H35 85 1.085 2.979 0.325 - 2TET H36 86 1.006 3.128 0.372 - 2TET H37 87 1.338 3.256 0.771 - 2TET H38 88 1.195 3.062 0.856 - 3TET C45 89 1.237 3.182 0.056 - 3TET O5 90 1.338 3.116 0.067 - 3TET C46 91 1.191 3.227 -0.083 - 3TET C47 92 1.294 3.226 -0.184 - 3TET C48 93 1.262 3.258 -0.315 - 3TET C49 94 1.130 3.305 -0.344 - 3TET C50 95 1.089 3.341 -0.482 - 3TET C51 96 1.101 3.256 -0.592 - 3TET C52 97 1.065 3.304 -0.720 - 3TET C53 98 1.021 3.437 -0.742 - 3TET O6 99 0.977 3.483 -0.863 - 3TET C54 100 0.897 3.394 -0.943 - 3TET C55 101 1.019 3.522 -0.632 - 3TET C56 102 1.040 3.474 -0.504 - 3TET C57 103 1.155 3.122 -0.576 - 3TET C58 104 1.100 3.026 -0.490 - 3TET C59 105 1.148 2.894 -0.486 - 3TET C60 106 1.255 2.857 -0.570 - 3TET C61 107 1.312 2.949 -0.656 - 3TET C62 108 1.265 3.081 -0.659 - 3TET C63 109 1.418 2.908 -0.758 - 3TET N3 110 1.518 3.013 -0.748 - 3TET C64 111 1.359 2.896 -0.896 - 3TET C65 112 1.033 3.319 -0.245 - 3TET C66 113 1.062 3.276 -0.113 - 3TET H39 114 1.392 3.187 -0.157 - 3TET H40 115 1.329 3.243 -0.399 - 3TET H41 116 1.073 3.240 -0.808 - 3TET H42 117 0.823 3.449 -1.003 - 3TET H43 118 0.845 3.319 -0.883 - 3TET H44 119 0.963 3.335 -1.007 - 3TET H45 120 0.982 3.623 -0.646 - 3TET H46 121 1.023 3.538 -0.418 - 3TET H47 122 1.023 3.041 -0.415 - 3TET H48 123 1.100 2.826 -0.416 - 3TET H49 124 1.292 2.755 -0.561 - 3TET H50 125 1.310 3.150 -0.729 - 3TET H51 126 1.454 2.807 -0.736 - 3TET H52 127 1.491 3.107 -0.776 - 3TET H53 128 1.290 2.980 -0.908 - 3TET H54 129 1.296 2.810 -0.922 - 3TET H55 130 1.433 2.904 -0.976 - 3TET H56 131 0.932 3.354 -0.263 - 3TET H57 132 0.995 3.297 -0.031 - 4TET C67 133 1.650 2.991 -0.730 - 4TET O7 134 1.689 2.881 -0.710 - 4TET C68 135 1.747 3.104 -0.725 - 4TET C69 136 1.891 3.089 -0.724 - 4TET C70 137 1.974 3.202 -0.707 - 4TET C71 138 1.918 3.327 -0.687 - 4TET C72 139 2.008 3.445 -0.670 - 4TET C73 140 1.999 3.563 -0.748 - 4TET C74 141 2.103 3.664 -0.727 - 4TET C75 142 2.204 3.652 -0.633 - 4TET O8 143 2.295 3.754 -0.625 - 4TET C76 144 2.385 3.751 -0.514 - 4TET C77 145 2.208 3.533 -0.561 - 4TET C78 146 2.109 3.436 -0.575 - 4TET C79 147 1.898 3.584 -0.854 - 4TET C80 148 1.827 3.702 -0.873 - 4TET C81 149 1.738 3.715 -0.981 - 4TET C82 150 1.709 3.609 -1.066 - 4TET C83 151 1.775 3.488 -1.051 - 4TET C84 152 1.876 3.481 -0.945 - 4TET C85 153 1.745 3.366 -1.130 - 4TET N4 154 1.680 3.278 -1.043 - 4TET C86 155 1.867 3.295 -1.182 - 4TET C87 156 1.780 3.345 -0.684 - 4TET C88 157 1.695 3.234 -0.701 - 4TET H58 158 1.938 2.994 -0.748 - 4TET H59 159 2.078 3.179 -0.728 - 4TET H60 160 2.097 3.760 -0.777 - 4TET H61 161 2.458 3.673 -0.541 - 4TET H62 162 2.339 3.730 -0.418 - 4TET H63 163 2.445 3.841 -0.500 - 4TET H64 164 2.294 3.510 -0.498 - 4TET H65 165 2.105 3.348 -0.512 - 4TET H66 166 1.848 3.781 -0.800 - 4TET H67 167 1.686 3.808 -1.000 - 4TET H68 168 1.629 3.620 -1.138 - 4TET H69 169 1.929 3.388 -0.926 - 4TET H70 170 1.685 3.387 -1.219 - 4TET H71 171 1.714 3.264 -0.948 - 4TET H72 172 1.907 3.358 -1.262 - 4TET H73 173 1.840 3.197 -1.222 - 4TET H74 174 1.933 3.271 -1.099 - 4TET H75 175 1.734 3.444 -0.678 - 4TET H76 176 1.589 3.256 -0.705 - 5CAP C89 177 1.388 2.037 -0.155 - 5CAP O9 178 1.430 2.021 -0.018 - 5CAP H77 179 1.285 2.077 -0.150 - 5CAP H78 180 1.383 1.940 -0.206 - 5CAP H79 181 1.454 2.109 -0.204 - 6CAP C90 182 1.277 3.441 -1.024 - 6CAP C91 183 1.329 3.356 -1.139 - 6CAP C92 184 1.281 3.431 -1.265 - 6CAP C93 185 1.262 3.215 -1.145 - 6CAP O10 186 1.472 3.355 -1.128 - 6CAP C94 187 1.544 3.273 -1.042 - 6CAP O11 188 1.500 3.207 -0.946 - 6CAP H80 189 1.172 3.471 -1.030 - 6CAP H81 190 1.336 3.532 -1.010 - 6CAP H82 191 1.282 3.389 -0.928 - 6CAP H83 192 1.179 3.470 -1.259 - 6CAP H84 193 1.290 3.377 -1.359 - 6CAP H85 194 1.354 3.512 -1.270 - 6CAP H86 195 1.255 3.176 -1.042 - 6CAP H87 196 1.159 3.226 -1.181 - 6CAP H88 197 1.323 3.153 -1.210 - 4.33420 4.33420 4.33420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42000.0 - 197 - 1TET C1 1 1.455 2.439 0.904 - 1TET O1 2 1.459 2.380 0.801 - 1TET C2 3 1.588 2.497 0.967 - 1TET C3 4 1.708 2.474 0.906 - 1TET C4 5 1.824 2.532 0.957 - 1TET C5 6 1.832 2.615 1.065 - 1TET C6 7 1.960 2.651 1.128 - 1TET C7 8 1.987 2.782 1.182 - 1TET C8 9 2.101 2.801 1.265 - 1TET C9 10 2.193 2.701 1.277 - 1TET O2 11 2.309 2.722 1.352 - 1TET C10 12 2.429 2.685 1.288 - 1TET C11 13 2.173 2.575 1.215 - 1TET C12 14 2.052 2.549 1.151 - 1TET C13 15 1.894 2.893 1.160 - 1TET C14 16 1.849 2.974 1.268 - 1TET C15 17 1.777 3.089 1.236 - 1TET C16 18 1.750 3.129 1.111 - 1TET C17 19 1.805 3.056 0.999 - 1TET C18 20 1.872 2.935 1.026 - 1TET C19 21 1.777 3.107 0.861 - 1TET N1 22 1.700 3.003 0.783 - 1TET C20 23 1.904 3.130 0.779 - 1TET C21 24 1.705 2.642 1.124 - 1TET C22 25 1.586 2.580 1.081 - 1TET H1 26 1.718 2.411 0.818 - 1TET H2 27 1.916 2.499 0.910 - 1TET H3 28 2.125 2.894 1.315 - 1TET H4 29 2.503 2.717 1.363 - 1TET H5 30 2.439 2.736 1.192 - 1TET H6 31 2.430 2.576 1.276 - 1TET H7 32 2.248 2.498 1.221 - 1TET H8 33 2.037 2.449 1.107 - 1TET H9 34 1.876 2.946 1.369 - 1TET H10 35 1.750 3.156 1.317 - 1TET H11 36 1.708 3.227 1.095 - 1TET H12 37 1.915 2.873 0.948 - 1TET H13 38 1.719 3.200 0.871 - 1TET H14 39 1.692 2.908 0.820 - 1TET H15 40 1.971 3.203 0.822 - 1TET H16 41 1.875 3.175 0.684 - 1TET H17 42 1.951 3.031 0.767 - 1TET H18 43 1.688 2.689 1.219 - 1TET H19 44 1.492 2.598 1.132 - 2TET C23 45 1.626 3.027 0.668 - 2TET O3 46 1.623 3.143 0.629 - 2TET C24 47 1.556 2.916 0.592 - 2TET C25 48 1.452 2.937 0.501 - 2TET C26 49 1.396 2.829 0.432 - 2TET C27 50 1.444 2.697 0.440 - 2TET C28 51 1.380 2.578 0.381 - 2TET C29 52 1.346 2.569 0.240 - 2TET C30 53 1.291 2.449 0.187 - 2TET C31 54 1.277 2.336 0.264 - 2TET O4 55 1.221 2.232 0.195 - 2TET C32 56 1.236 2.104 0.259 - 2TET C33 57 1.314 2.342 0.403 - 2TET C34 58 1.371 2.458 0.460 - 2TET C35 59 1.364 2.682 0.148 - 2TET C36 60 1.489 2.736 0.133 - 2TET C37 61 1.514 2.846 0.049 - 2TET C38 62 1.416 2.879 -0.048 - 2TET C39 63 1.283 2.823 -0.040 - 2TET C40 64 1.260 2.726 0.064 - 2TET C41 65 1.179 2.874 -0.135 - 2TET N2 66 1.229 2.865 -0.277 - 2TET C42 67 1.145 3.016 -0.099 - 2TET C43 68 1.548 2.676 0.529 - 2TET C44 69 1.604 2.785 0.607 - 2TET H20 70 1.414 3.036 0.476 - 2TET H21 71 1.317 2.845 0.359 - 2TET H22 72 1.268 2.445 0.081 - 2TET H23 73 1.183 2.101 0.355 - 2TET H24 74 1.340 2.080 0.280 - 2TET H25 75 1.206 2.025 0.189 - 2TET H26 76 1.300 2.258 0.471 - 2TET H27 77 1.395 2.455 0.566 - 2TET H28 78 1.570 2.694 0.193 - 2TET H29 79 1.612 2.892 0.049 - 2TET H30 80 1.439 2.947 -0.130 - 2TET H31 81 1.163 2.683 0.085 - 2TET H32 82 1.095 2.806 -0.117 - 2TET H33 83 1.239 2.953 -0.327 - 2TET H34 84 1.076 3.063 -0.170 - 2TET H35 85 1.240 3.068 -0.096 - 2TET H36 86 1.107 3.020 0.004 - 2TET H37 87 1.592 2.581 0.556 - 2TET H38 88 1.684 2.763 0.678 - 3TET C45 89 1.217 2.755 -0.359 - 3TET O5 90 1.161 2.658 -0.311 - 3TET C46 91 1.231 2.764 -0.509 - 3TET C47 92 1.264 2.886 -0.566 - 3TET C48 93 1.287 2.890 -0.706 - 3TET C49 94 1.262 2.781 -0.789 - 3TET C50 95 1.286 2.783 -0.935 - 3TET C51 96 1.400 2.845 -1.001 - 3TET C52 97 1.403 2.863 -1.145 - 3TET C53 98 1.290 2.839 -1.223 - 3TET O6 99 1.302 2.867 -1.359 - 3TET C54 100 1.203 2.810 -1.449 - 3TET C55 101 1.180 2.779 -1.162 - 3TET C56 102 1.182 2.746 -1.022 - 3TET C57 103 1.524 2.892 -0.926 - 3TET C58 104 1.580 2.819 -0.818 - 3TET C59 105 1.691 2.867 -0.756 - 3TET C60 106 1.746 2.990 -0.799 - 3TET C61 107 1.696 3.067 -0.897 - 3TET C62 108 1.574 3.016 -0.958 - 3TET C63 109 1.753 3.200 -0.930 - 3TET N3 110 1.677 3.300 -0.851 - 3TET C64 111 1.756 3.231 -1.084 - 3TET C65 112 1.218 2.663 -0.729 - 3TET C66 113 1.205 2.654 -0.594 - 3TET H39 114 1.283 2.976 -0.508 - 3TET H40 115 1.331 2.979 -0.750 - 3TET H41 116 1.488 2.912 -1.193 - 3TET H42 117 1.099 2.837 -1.421 - 3TET H43 118 1.209 2.701 -1.456 - 3TET H44 119 1.217 2.850 -1.549 - 3TET H45 120 1.089 2.757 -1.214 - 3TET H46 121 1.092 2.703 -0.979 - 3TET H47 122 1.535 2.723 -0.794 - 3TET H48 123 1.743 2.812 -0.678 - 3TET H49 124 1.829 3.024 -0.738 - 3TET H50 125 1.521 3.082 -1.025 - 3TET H51 126 1.855 3.203 -0.894 - 3TET H52 127 1.579 3.320 -0.872 - 3TET H53 128 1.797 3.143 -1.134 - 3TET H54 129 1.816 3.319 -1.109 - 3TET H55 130 1.654 3.248 -1.124 - 3TET H56 131 1.198 2.579 -0.795 - 3TET H57 132 1.183 2.554 -0.558 - 4TET C67 133 1.728 3.359 -0.737 - 4TET O7 134 1.839 3.334 -0.694 - 4TET C68 135 1.631 3.461 -0.677 - 4TET C69 136 1.675 3.580 -0.622 - 4TET C70 137 1.590 3.665 -0.549 - 4TET C71 138 1.451 3.625 -0.536 - 4TET C72 139 1.364 3.711 -0.455 - 4TET C73 140 1.234 3.751 -0.488 - 4TET C74 141 1.164 3.831 -0.394 - 4TET C75 142 1.218 3.867 -0.268 - 4TET O8 143 1.140 3.948 -0.193 - 4TET C76 144 1.188 3.991 -0.064 - 4TET C77 145 1.349 3.825 -0.236 - 4TET C78 146 1.418 3.745 -0.331 - 4TET C79 147 1.160 3.700 -0.606 - 4TET C80 148 1.037 3.634 -0.601 - 4TET C81 149 0.982 3.590 -0.724 - 4TET C82 150 1.042 3.607 -0.843 - 4TET C83 151 1.167 3.672 -0.854 - 4TET C84 152 1.225 3.720 -0.732 - 4TET C85 153 1.240 3.676 -0.983 - 4TET N4 154 1.340 3.572 -0.964 - 4TET C86 155 1.299 3.811 -1.011 - 4TET C87 156 1.407 3.515 -0.604 - 4TET C88 157 1.490 3.437 -0.676 - 4TET H58 158 1.778 3.609 -0.639 - 4TET H59 159 1.625 3.759 -0.509 - 4TET H60 160 1.063 3.863 -0.418 - 4TET H61 161 1.231 3.903 -0.012 - 4TET H62 162 1.113 4.037 0.000 - 4TET H63 163 1.265 4.066 -0.078 - 4TET H64 164 1.396 3.844 -0.141 - 4TET H65 165 1.518 3.716 -0.302 - 4TET H66 166 0.988 3.614 -0.506 - 4TET H67 167 0.886 3.539 -0.719 - 4TET H68 168 0.987 3.577 -0.932 - 4TET H69 169 1.317 3.775 -0.746 - 4TET H70 170 1.168 3.654 -1.062 - 4TET H71 171 1.405 3.583 -0.886 - 4TET H72 172 1.401 3.824 -0.972 - 4TET H73 173 1.238 3.888 -0.966 - 4TET H74 174 1.303 3.823 -1.120 - 4TET H75 175 1.303 3.484 -0.599 - 4TET H76 176 1.459 3.342 -0.716 - 5CAP C89 177 1.218 2.438 0.922 - 5CAP O9 178 1.345 2.459 0.983 - 5CAP H77 179 1.184 2.343 0.965 - 5CAP H78 180 1.227 2.439 0.813 - 5CAP H79 181 1.147 2.517 0.948 - 6CAP C90 182 1.371 3.262 -1.253 - 6CAP C91 183 1.237 3.288 -1.180 - 6CAP C92 184 1.211 3.172 -1.081 - 6CAP C93 185 1.113 3.298 -1.280 - 6CAP O10 186 1.237 3.419 -1.110 - 6CAP C94 187 1.338 3.448 -1.025 - 6CAP O11 188 1.414 3.369 -0.983 - 6CAP H80 189 1.355 3.179 -1.323 - 6CAP H81 190 1.458 3.236 -1.192 - 6CAP H82 191 1.404 3.348 -1.314 - 6CAP H83 192 1.297 3.142 -1.020 - 6CAP H84 193 1.183 3.079 -1.131 - 6CAP H85 194 1.133 3.192 -1.007 - 6CAP H86 195 1.093 3.203 -1.330 - 6CAP H87 196 1.023 3.315 -1.219 - 6CAP H88 197 1.118 3.383 -1.349 - 4.34304 4.34304 4.34304 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44000.0 - 197 - 1TET C1 1 1.067 2.720 0.285 - 1TET O1 2 1.160 2.801 0.279 - 1TET C2 3 1.089 2.593 0.353 - 1TET C3 4 1.190 2.582 0.451 - 1TET C4 5 1.210 2.470 0.525 - 1TET C5 6 1.140 2.346 0.493 - 1TET C6 7 1.179 2.212 0.548 - 1TET C7 8 1.190 2.193 0.685 - 1TET C8 9 1.233 2.063 0.737 - 1TET C9 10 1.247 1.952 0.649 - 1TET O2 11 1.277 1.825 0.690 - 1TET C10 12 1.276 1.800 0.831 - 1TET C11 13 1.222 1.975 0.510 - 1TET C12 14 1.184 2.102 0.467 - 1TET C13 15 1.158 2.299 0.783 - 1TET C14 16 1.030 2.363 0.788 - 1TET C15 17 1.000 2.449 0.890 - 1TET C16 18 1.098 2.488 0.976 - 1TET C17 19 1.225 2.424 0.972 - 1TET C18 20 1.253 2.331 0.877 - 1TET C19 21 1.329 2.470 1.073 - 1TET N1 22 1.435 2.537 0.998 - 1TET C20 23 1.383 2.355 1.162 - 1TET C21 24 1.033 2.354 0.406 - 1TET C22 25 1.008 2.475 0.337 - 1TET H1 26 1.257 2.665 0.475 - 1TET H2 27 1.288 2.464 0.600 - 1TET H3 28 1.227 2.057 0.846 - 1TET H4 29 1.361 1.849 0.878 - 1TET H5 30 1.293 1.693 0.839 - 1TET H6 31 1.177 1.818 0.874 - 1TET H7 32 1.224 1.888 0.446 - 1TET H8 33 1.154 2.114 0.363 - 1TET H9 34 0.957 2.323 0.718 - 1TET H10 35 0.897 2.486 0.892 - 1TET H11 36 1.080 2.561 1.054 - 1TET H12 37 1.348 2.279 0.880 - 1TET H13 38 1.283 2.547 1.135 - 1TET H14 39 1.458 2.510 0.902 - 1TET H15 40 1.439 2.287 1.098 - 1TET H16 41 1.293 2.307 1.201 - 1TET H17 42 1.446 2.394 1.241 - 1TET H18 43 0.975 2.267 0.377 - 1TET H19 44 0.927 2.483 0.267 - 2TET C23 45 1.513 2.644 1.047 - 2TET O3 46 1.490 2.684 1.159 - 2TET C24 47 1.604 2.709 0.957 - 2TET C25 48 1.640 2.650 0.843 - 2TET C26 49 1.732 2.707 0.754 - 2TET C27 50 1.788 2.835 0.791 - 2TET C28 51 1.881 2.907 0.709 - 2TET C29 52 1.846 2.948 0.580 - 2TET C30 53 1.942 3.024 0.510 - 2TET C31 54 2.068 3.059 0.560 - 2TET O4 55 2.145 3.148 0.481 - 2TET C32 56 2.258 3.213 0.542 - 2TET C33 57 2.105 3.014 0.690 - 2TET C34 58 2.013 2.940 0.758 - 2TET C35 59 1.716 2.914 0.520 - 2TET C36 60 1.594 2.949 0.572 - 2TET C37 61 1.474 2.907 0.508 - 2TET C38 62 1.482 2.844 0.380 - 2TET C39 63 1.610 2.818 0.321 - 2TET C40 64 1.724 2.848 0.397 - 2TET C41 65 1.638 2.773 0.182 - 2TET N2 66 1.550 2.846 0.093 - 2TET C42 67 1.614 2.621 0.177 - 2TET C43 68 1.750 2.893 0.909 - 2TET C44 69 1.658 2.833 0.998 - 2TET H20 70 1.609 2.550 0.816 - 2TET H21 71 1.775 2.665 0.664 - 2TET H22 72 1.922 3.062 0.410 - 2TET H23 73 2.325 3.146 0.597 - 2TET H24 74 2.219 3.281 0.618 - 2TET H25 75 2.316 3.274 0.472 - 2TET H26 76 2.190 3.046 0.750 - 2TET H27 77 2.045 2.911 0.857 - 2TET H28 78 1.587 3.005 0.664 - 2TET H29 79 1.386 2.945 0.558 - 2TET H30 80 1.389 2.826 0.327 - 2TET H31 81 1.821 2.829 0.353 - 2TET H32 82 1.743 2.789 0.157 - 2TET H33 83 1.507 2.929 0.134 - 2TET H34 84 1.522 2.586 0.226 - 2TET H35 85 1.695 2.573 0.229 - 2TET H36 86 1.607 2.581 0.075 - 2TET H37 87 1.793 2.993 0.923 - 2TET H38 88 1.620 2.876 1.091 - 3TET C45 89 1.579 2.864 -0.043 - 3TET O5 90 1.676 2.800 -0.090 - 3TET C46 91 1.504 2.959 -0.118 - 3TET C47 92 1.561 3.028 -0.232 - 3TET C48 93 1.476 3.117 -0.305 - 3TET C49 94 1.348 3.149 -0.259 - 3TET C50 95 1.268 3.249 -0.329 - 3TET C51 96 1.234 3.233 -0.466 - 3TET C52 97 1.161 3.334 -0.531 - 3TET C53 98 1.104 3.438 -0.459 - 3TET O6 99 1.040 3.532 -0.532 - 3TET C54 100 0.965 3.637 -0.474 - 3TET C55 101 1.129 3.448 -0.317 - 3TET C56 102 1.217 3.360 -0.259 - 3TET C57 103 1.259 3.113 -0.545 - 3TET C58 104 1.230 2.985 -0.495 - 3TET C59 105 1.251 2.864 -0.566 - 3TET C60 106 1.303 2.875 -0.695 - 3TET C61 107 1.341 3.004 -0.750 - 3TET C62 108 1.317 3.118 -0.671 - 3TET C63 109 1.394 3.011 -0.890 - 3TET N3 110 1.480 3.128 -0.910 - 3TET C64 111 1.287 3.011 -0.996 - 3TET C65 112 1.291 3.080 -0.150 - 3TET C66 113 1.371 2.993 -0.075 - 3TET H39 114 1.665 3.024 -0.258 - 3TET H40 115 1.514 3.169 -0.392 - 3TET H41 116 1.130 3.330 -0.635 - 3TET H42 117 0.914 3.700 -0.547 - 3TET H43 118 1.020 3.708 -0.411 - 3TET H44 119 0.886 3.592 -0.413 - 3TET H45 120 1.090 3.530 -0.255 - 3TET H46 121 1.236 3.363 -0.152 - 3TET H47 122 1.189 2.978 -0.395 - 3TET H48 123 1.217 2.773 -0.517 - 3TET H49 124 1.323 2.789 -0.759 - 3TET H50 125 1.327 3.210 -0.728 - 3TET H51 126 1.450 2.917 -0.906 - 3TET H52 127 1.450 3.221 -0.938 - 3TET H53 128 1.330 2.995 -1.096 - 3TET H54 129 1.235 3.106 -0.986 - 3TET H55 130 1.212 2.933 -0.991 - 3TET H56 131 1.190 3.098 -0.114 - 3TET H57 132 1.326 2.945 0.011 - 4TET C67 133 1.617 3.122 -0.919 - 4TET O7 134 1.681 3.016 -0.921 - 4TET C68 135 1.690 3.248 -0.935 - 4TET C69 136 1.803 3.253 -1.008 - 4TET C70 137 1.890 3.356 -1.006 - 4TET C71 138 1.867 3.466 -0.926 - 4TET C72 139 1.967 3.572 -0.917 - 4TET C73 140 1.936 3.711 -0.895 - 4TET C74 141 2.040 3.807 -0.893 - 4TET C75 142 2.172 3.771 -0.920 - 4TET O8 143 2.252 3.876 -0.945 - 4TET C76 144 2.390 3.855 -0.929 - 4TET C77 145 2.209 3.637 -0.921 - 4TET C78 146 2.110 3.540 -0.920 - 4TET C79 147 1.795 3.761 -0.891 - 4TET C80 148 1.749 3.850 -0.794 - 4TET C81 149 1.614 3.889 -0.790 - 4TET C82 150 1.527 3.843 -0.881 - 4TET C83 151 1.567 3.766 -0.982 - 4TET C84 152 1.701 3.725 -0.988 - 4TET C85 153 1.467 3.714 -1.084 - 4TET N4 154 1.467 3.572 -1.074 - 4TET C86 155 1.503 3.779 -1.223 - 4TET C87 156 1.751 3.461 -0.849 - 4TET C88 157 1.661 3.356 -0.851 - 4TET H58 158 1.828 3.169 -1.074 - 4TET H59 159 1.981 3.355 -1.066 - 4TET H60 160 2.012 3.911 -0.881 - 4TET H61 161 2.416 3.771 -0.863 - 4TET H62 162 2.433 3.943 -0.882 - 4TET H63 163 2.435 3.834 -1.026 - 4TET H64 164 2.312 3.604 -0.929 - 4TET H65 165 2.137 3.436 -0.921 - 4TET H66 166 1.814 3.881 -0.713 - 4TET H67 167 1.593 3.962 -0.714 - 4TET H68 168 1.422 3.869 -0.873 - 4TET H69 169 1.737 3.652 -1.060 - 4TET H70 170 1.368 3.756 -1.062 - 4TET H71 171 1.545 3.524 -1.029 - 4TET H72 172 1.420 3.758 -1.290 - 4TET H73 173 1.595 3.742 -1.269 - 4TET H74 174 1.513 3.889 -1.215 - 4TET H75 175 1.738 3.542 -0.778 - 4TET H76 176 1.577 3.348 -0.781 - 5CAP C89 177 0.934 2.842 0.140 - 5CAP O9 178 0.952 2.735 0.222 - 5CAP H77 179 0.952 2.933 0.199 - 5CAP H78 180 0.835 2.840 0.093 - 5CAP H79 181 1.003 2.834 0.056 - 6CAP C90 182 1.066 3.394 -1.013 - 6CAP C91 183 1.123 3.468 -1.140 - 6CAP C92 184 1.024 3.565 -1.188 - 6CAP C93 185 1.161 3.369 -1.251 - 6CAP O10 186 1.237 3.547 -1.106 - 6CAP C94 187 1.359 3.493 -1.073 - 6CAP O11 188 1.380 3.378 -1.028 - 6CAP H80 189 0.956 3.394 -1.020 - 6CAP H81 190 1.099 3.442 -0.921 - 6CAP H82 191 1.088 3.287 -1.014 - 6CAP H83 192 1.065 3.629 -1.267 - 6CAP H84 193 0.990 3.626 -1.104 - 6CAP H85 194 0.938 3.512 -1.229 - 6CAP H86 195 1.206 3.429 -1.331 - 6CAP H87 196 1.233 3.299 -1.209 - 6CAP H88 197 1.074 3.312 -1.284 - 4.32250 4.32250 4.32250 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46000.0 - 197 - 1TET C1 1 1.668 2.271 0.752 - 1TET O1 2 1.663 2.361 0.833 - 1TET C2 3 1.580 2.292 0.631 - 1TET C3 4 1.523 2.418 0.606 - 1TET C4 5 1.445 2.442 0.496 - 1TET C5 6 1.419 2.334 0.405 - 1TET C6 7 1.338 2.352 0.279 - 1TET C7 8 1.358 2.282 0.163 - 1TET C8 9 1.266 2.285 0.061 - 1TET C9 10 1.152 2.358 0.067 - 1TET O2 11 1.053 2.346 -0.033 - 1TET C10 12 0.949 2.444 -0.036 - 1TET C11 13 1.133 2.437 0.184 - 1TET C12 14 1.222 2.433 0.287 - 1TET C13 15 1.481 2.204 0.136 - 1TET C14 16 1.469 2.075 0.082 - 1TET C15 17 1.587 2.003 0.054 - 1TET C16 18 1.715 2.060 0.071 - 1TET C17 19 1.726 2.190 0.119 - 1TET C18 20 1.607 2.261 0.144 - 1TET C19 21 1.873 2.248 0.124 - 1TET N1 22 1.885 2.348 0.229 - 1TET C20 23 1.903 2.313 -0.010 - 1TET C21 24 1.467 2.208 0.437 - 1TET C22 25 1.546 2.183 0.547 - 1TET H1 26 1.538 2.496 0.680 - 1TET H2 27 1.405 2.542 0.478 - 1TET H3 28 1.284 2.231 -0.031 - 1TET H4 29 0.872 2.433 0.040 - 1TET H5 30 0.895 2.441 -0.132 - 1TET H6 31 0.998 2.542 -0.030 - 1TET H7 32 1.047 2.501 0.193 - 1TET H8 33 1.196 2.491 0.376 - 1TET H9 34 1.373 2.029 0.068 - 1TET H10 35 1.583 1.901 0.017 - 1TET H11 36 1.803 2.002 0.044 - 1TET H12 37 1.624 2.367 0.164 - 1TET H13 38 1.942 2.165 0.140 - 1TET H14 39 1.808 2.357 0.295 - 1TET H15 40 1.836 2.395 -0.033 - 1TET H16 41 1.889 2.232 -0.083 - 1TET H17 42 2.008 2.344 -0.018 - 1TET H18 43 1.443 2.120 0.377 - 1TET H19 44 1.578 2.083 0.575 - 2TET C23 45 2.007 2.390 0.282 - 2TET O3 46 2.111 2.363 0.222 - 2TET C24 47 2.014 2.469 0.409 - 2TET C25 48 2.122 2.555 0.437 - 2TET C26 49 2.127 2.641 0.551 - 2TET C27 50 2.019 2.644 0.641 - 2TET C28 51 2.014 2.748 0.740 - 2TET C29 52 1.898 2.825 0.775 - 2TET C30 53 1.906 2.917 0.881 - 2TET C31 54 2.027 2.941 0.949 - 2TET O4 55 2.034 3.040 1.048 - 2TET C32 56 2.163 3.098 1.072 - 2TET C33 57 2.137 2.860 0.910 - 2TET C34 58 2.131 2.766 0.808 - 2TET C35 59 1.774 2.817 0.699 - 2TET C36 60 1.649 2.807 0.757 - 2TET C37 61 1.531 2.803 0.679 - 2TET C38 62 1.539 2.814 0.543 - 2TET C39 63 1.661 2.824 0.482 - 2TET C40 64 1.775 2.827 0.561 - 2TET C41 65 1.678 2.831 0.330 - 2TET N2 66 1.593 2.935 0.270 - 2TET C42 67 1.645 2.696 0.275 - 2TET C43 68 1.918 2.550 0.619 - 2TET C44 69 1.917 2.467 0.502 - 2TET H20 70 2.210 2.553 0.374 - 2TET H21 71 2.215 2.702 0.567 - 2TET H22 72 1.814 2.975 0.891 - 2TET H23 73 2.150 3.199 1.113 - 2TET H24 74 2.228 3.106 0.984 - 2TET H25 75 2.207 3.032 1.147 - 2TET H26 76 2.229 2.871 0.968 - 2TET H27 77 2.216 2.703 0.779 - 2TET H28 78 1.637 2.806 0.865 - 2TET H29 79 1.433 2.789 0.723 - 2TET H30 80 1.446 2.817 0.487 - 2TET H31 81 1.871 2.843 0.514 - 2TET H32 82 1.780 2.857 0.305 - 2TET H33 83 1.504 2.946 0.318 - 2TET H34 84 1.547 2.660 0.310 - 2TET H35 85 1.722 2.626 0.309 - 2TET H36 86 1.641 2.695 0.166 - 2TET H37 87 1.835 2.539 0.687 - 2TET H38 88 1.829 2.408 0.484 - 3TET C45 89 1.621 2.993 0.154 - 3TET O5 90 1.734 2.976 0.111 - 3TET C46 91 1.529 3.086 0.087 - 3TET C47 92 1.536 3.114 -0.053 - 3TET C48 93 1.450 3.206 -0.107 - 3TET C49 94 1.362 3.280 -0.024 - 3TET C50 95 1.282 3.386 -0.088 - 3TET C51 96 1.203 3.369 -0.208 - 3TET C52 97 1.135 3.482 -0.259 - 3TET C53 98 1.157 3.614 -0.209 - 3TET O6 99 1.090 3.715 -0.273 - 3TET C54 100 1.073 3.835 -0.194 - 3TET C55 101 1.236 3.628 -0.097 - 3TET C56 102 1.299 3.517 -0.037 - 3TET C57 103 1.169 3.239 -0.266 - 3TET C58 104 1.142 3.127 -0.188 - 3TET C59 105 1.119 3.005 -0.248 - 3TET C60 106 1.118 2.992 -0.386 - 3TET C61 107 1.136 3.106 -0.465 - 3TET C62 108 1.164 3.232 -0.404 - 3TET C63 109 1.122 3.092 -0.620 - 3TET N3 110 1.201 3.195 -0.682 - 3TET C64 111 0.985 3.122 -0.667 - 3TET C65 112 1.361 3.255 0.116 - 3TET C66 113 1.444 3.161 0.168 - 3TET H39 114 1.603 3.051 -0.111 - 3TET H40 115 1.455 3.222 -0.213 - 3TET H41 116 1.060 3.473 -0.337 - 3TET H42 117 1.036 3.807 -0.095 - 3TET H43 118 0.997 3.898 -0.240 - 3TET H44 119 1.164 3.896 -0.197 - 3TET H45 120 1.254 3.726 -0.054 - 3TET H46 121 1.374 3.535 0.039 - 3TET H47 122 1.147 3.138 -0.080 - 3TET H48 123 1.106 2.915 -0.190 - 3TET H49 124 1.102 2.895 -0.431 - 3TET H50 125 1.178 3.323 -0.462 - 3TET H51 126 1.149 2.990 -0.648 - 3TET H52 127 1.159 3.285 -0.707 - 3TET H53 128 0.960 3.223 -0.634 - 3TET H54 129 0.922 3.046 -0.622 - 3TET H55 130 0.976 3.110 -0.775 - 3TET H56 131 1.298 3.308 0.186 - 3TET H57 132 1.441 3.153 0.276 - 4TET C67 133 1.319 3.160 -0.748 - 4TET O7 134 1.344 3.042 -0.765 - 4TET C68 135 1.404 3.269 -0.812 - 4TET C69 136 1.478 3.244 -0.930 - 4TET C70 137 1.556 3.349 -0.981 - 4TET C71 138 1.549 3.477 -0.930 - 4TET C72 139 1.608 3.588 -1.002 - 4TET C73 140 1.543 3.710 -1.046 - 4TET C74 141 1.626 3.812 -1.097 - 4TET C75 142 1.765 3.802 -1.106 - 4TET O8 143 1.827 3.914 -1.147 - 4TET C76 144 1.964 3.906 -1.181 - 4TET C77 145 1.823 3.684 -1.066 - 4TET C78 146 1.748 3.578 -1.022 - 4TET C79 147 1.404 3.748 -1.037 - 4TET C80 148 1.357 3.877 -1.006 - 4TET C81 149 1.227 3.916 -0.997 - 4TET C82 150 1.130 3.821 -1.021 - 4TET C83 151 1.167 3.688 -1.056 - 4TET C84 152 1.302 3.654 -1.059 - 4TET C85 153 1.057 3.589 -1.065 - 4TET N4 154 1.058 3.492 -0.957 - 4TET C86 155 1.070 3.518 -1.201 - 4TET C87 156 1.473 3.501 -0.812 - 4TET C88 157 1.404 3.395 -0.753 - 4TET H58 158 1.477 3.143 -0.968 - 4TET H59 159 1.613 3.323 -1.069 - 4TET H60 160 1.593 3.913 -1.125 - 4TET H61 161 2.005 4.003 -1.214 - 4TET H62 162 1.983 3.836 -1.262 - 4TET H63 163 2.022 3.870 -1.095 - 4TET H64 164 1.931 3.671 -1.053 - 4TET H65 165 1.803 3.492 -0.985 - 4TET H66 166 1.425 3.960 -0.990 - 4TET H67 167 1.201 4.016 -0.966 - 4TET H68 168 1.025 3.843 -1.003 - 4TET H69 169 1.329 3.550 -1.073 - 4TET H70 170 0.958 3.636 -1.069 - 4TET H71 171 1.129 3.419 -0.964 - 4TET H72 172 1.059 3.603 -1.269 - 4TET H73 173 0.986 3.448 -1.211 - 4TET H74 174 1.164 3.464 -1.212 - 4TET H75 175 1.463 3.598 -0.768 - 4TET H76 176 1.345 3.412 -0.664 - 5CAP C89 177 1.817 2.148 0.877 - 5CAP O9 178 1.751 2.166 0.752 - 5CAP H77 179 1.742 2.134 0.957 - 5CAP H78 180 1.882 2.228 0.915 - 5CAP H79 181 1.882 2.062 0.867 - 6CAP C90 182 0.890 3.587 -0.562 - 6CAP C91 183 0.941 3.683 -0.668 - 6CAP C92 184 1.077 3.739 -0.628 - 6CAP C93 185 0.829 3.780 -0.693 - 6CAP O10 186 0.955 3.629 -0.796 - 6CAP C94 187 1.039 3.518 -0.826 - 6CAP O11 188 1.088 3.440 -0.746 - 6CAP H80 189 0.800 3.535 -0.598 - 6CAP H81 190 0.859 3.640 -0.472 - 6CAP H82 191 0.962 3.515 -0.524 - 6CAP H83 192 1.072 3.786 -0.530 - 6CAP H84 193 1.112 3.812 -0.701 - 6CAP H85 194 1.149 3.657 -0.616 - 6CAP H86 195 0.809 3.825 -0.596 - 6CAP H87 196 0.859 3.862 -0.758 - 6CAP H88 197 0.739 3.735 -0.734 - 4.32833 4.32833 4.32833 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56000.0 - 197 - 1TET C1 1 1.263 2.279 1.538 - 1TET O1 2 1.310 2.315 1.644 - 1TET C2 3 1.356 2.236 1.432 - 1TET C3 4 1.316 2.230 1.296 - 1TET C4 5 1.403 2.194 1.197 - 1TET C5 6 1.539 2.168 1.224 - 1TET C6 7 1.632 2.114 1.111 - 1TET C7 8 1.629 2.170 0.982 - 1TET C8 9 1.710 2.112 0.886 - 1TET C9 10 1.795 2.003 0.914 - 1TET O2 11 1.871 1.948 0.814 - 1TET C10 12 1.976 1.855 0.852 - 1TET C11 13 1.802 1.956 1.041 - 1TET C12 14 1.720 2.006 1.137 - 1TET C13 15 1.559 2.298 0.953 - 1TET C14 16 1.571 2.413 1.038 - 1TET C15 17 1.503 2.533 1.008 - 1TET C16 18 1.425 2.538 0.891 - 1TET C17 19 1.413 2.436 0.808 - 1TET C18 20 1.478 2.317 0.840 - 1TET C19 21 1.336 2.452 0.681 - 1TET N1 22 1.393 2.550 0.587 - 1TET C20 23 1.188 2.479 0.721 - 1TET C21 24 1.583 2.182 1.358 - 1TET C22 25 1.490 2.212 1.459 - 1TET H1 26 1.213 2.246 1.266 - 1TET H2 27 1.366 2.185 1.096 - 1TET H3 28 1.696 2.149 0.785 - 1TET H4 29 1.928 1.762 0.884 - 1TET H5 30 2.046 1.886 0.931 - 1TET H6 31 2.037 1.838 0.764 - 1TET H7 32 1.869 1.876 1.070 - 1TET H8 33 1.720 1.958 1.235 - 1TET H9 34 1.632 2.397 1.127 - 1TET H10 35 1.512 2.615 1.079 - 1TET H11 36 1.377 2.635 0.877 - 1TET H12 37 1.460 2.234 0.772 - 1TET H13 38 1.339 2.354 0.630 - 1TET H14 39 1.446 2.622 0.636 - 1TET H15 40 1.181 2.578 0.767 - 1TET H16 41 1.161 2.403 0.795 - 1TET H17 42 1.115 2.475 0.641 - 1TET H18 43 1.686 2.168 1.388 - 1TET H19 44 1.523 2.201 1.562 - 2TET C23 45 1.349 2.579 0.459 - 2TET O3 46 1.262 2.508 0.412 - 2TET C24 47 1.409 2.692 0.382 - 2TET C25 48 1.331 2.771 0.288 - 2TET C26 49 1.394 2.868 0.214 - 2TET C27 50 1.527 2.908 0.232 - 2TET C28 51 1.584 3.029 0.167 - 2TET C29 52 1.524 3.159 0.151 - 2TET C30 53 1.593 3.263 0.091 - 2TET C31 54 1.723 3.251 0.043 - 2TET O4 55 1.785 3.361 -0.013 - 2TET C32 56 1.897 3.339 -0.098 - 2TET C33 57 1.783 3.123 0.055 - 2TET C34 58 1.714 3.016 0.115 - 2TET C35 59 1.385 3.190 0.192 - 2TET C36 60 1.351 3.172 0.328 - 2TET C37 61 1.226 3.199 0.381 - 2TET C38 62 1.135 3.260 0.288 - 2TET C39 63 1.161 3.296 0.157 - 2TET C40 64 1.293 3.257 0.112 - 2TET C41 65 1.057 3.368 0.064 - 2TET N2 66 1.079 3.319 -0.072 - 2TET C42 67 1.070 3.514 0.070 - 2TET C43 68 1.602 2.834 0.322 - 2TET C44 69 1.545 2.723 0.389 - 2TET H20 70 1.225 2.753 0.269 - 2TET H21 71 1.350 2.929 0.137 - 2TET H22 72 1.545 3.361 0.080 - 2TET H23 73 1.987 3.311 -0.044 - 2TET H24 74 1.918 3.423 -0.164 - 2TET H25 75 1.874 3.254 -0.164 - 2TET H26 76 1.874 3.088 0.006 - 2TET H27 77 1.750 2.913 0.116 - 2TET H28 78 1.414 3.108 0.388 - 2TET H29 79 1.208 3.172 0.484 - 2TET H30 80 1.036 3.281 0.325 - 2TET H31 81 1.319 3.280 0.009 - 2TET H32 82 0.958 3.340 0.102 - 2TET H33 83 1.155 3.362 -0.126 - 2TET H34 84 0.995 3.566 0.009 - 2TET H35 85 1.167 3.553 0.034 - 2TET H36 86 1.058 3.537 0.176 - 2TET H37 87 1.710 2.841 0.338 - 2TET H38 88 1.607 2.664 0.454 - 3TET C45 89 0.983 3.249 -0.140 - 3TET O5 90 0.878 3.225 -0.084 - 3TET C46 91 0.991 3.231 -0.290 - 3TET C47 92 1.111 3.255 -0.364 - 3TET C48 93 1.107 3.248 -0.503 - 3TET C49 94 0.994 3.218 -0.575 - 3TET C50 95 0.991 3.221 -0.722 - 3TET C51 96 1.083 3.152 -0.802 - 3TET C52 97 1.086 3.185 -0.940 - 3TET C53 98 0.994 3.275 -1.001 - 3TET O6 99 1.006 3.296 -1.135 - 3TET C54 100 0.998 3.431 -1.184 - 3TET C55 101 0.911 3.342 -0.920 - 3TET C56 102 0.905 3.318 -0.781 - 3TET C57 103 1.162 3.042 -0.749 - 3TET C58 104 1.118 2.952 -0.654 - 3TET C59 105 1.202 2.838 -0.622 - 3TET C60 106 1.329 2.828 -0.678 - 3TET C61 107 1.377 2.925 -0.765 - 3TET C62 108 1.294 3.027 -0.803 - 3TET C63 109 1.524 2.919 -0.808 - 3TET N3 110 1.583 3.047 -0.788 - 3TET C64 111 1.541 2.885 -0.954 - 3TET C65 112 0.881 3.184 -0.504 - 3TET C66 113 0.878 3.183 -0.363 - 3TET H39 114 1.198 3.301 -0.319 - 3TET H40 115 1.200 3.268 -0.558 - 3TET H41 116 1.159 3.138 -1.004 - 3TET H42 117 0.901 3.441 -1.235 - 3TET H43 118 1.078 3.453 -1.255 - 3TET H44 119 1.005 3.505 -1.104 - 3TET H45 120 0.843 3.418 -0.956 - 3TET H46 121 0.838 3.381 -0.723 - 3TET H47 122 1.018 2.964 -0.611 - 3TET H48 123 1.167 2.760 -0.553 - 3TET H49 124 1.393 2.748 -0.642 - 3TET H50 125 1.321 3.103 -0.874 - 3TET H51 126 1.577 2.843 -0.752 - 3TET H52 127 1.531 3.131 -0.813 - 3TET H53 128 1.495 2.962 -1.017 - 3TET H54 129 1.499 2.789 -0.984 - 3TET H55 130 1.647 2.886 -0.981 - 3TET H56 131 0.792 3.151 -0.557 - 3TET H57 132 0.789 3.136 -0.321 - 4TET C67 133 1.713 3.064 -0.743 - 4TET O7 134 1.787 2.968 -0.737 - 4TET C68 135 1.763 3.198 -0.691 - 4TET C69 136 1.896 3.218 -0.679 - 4TET C70 137 1.955 3.344 -0.636 - 4TET C71 138 1.869 3.451 -0.604 - 4TET C72 139 1.913 3.584 -0.568 - 4TET C73 140 1.872 3.713 -0.618 - 4TET C74 141 1.933 3.830 -0.575 - 4TET C75 142 2.017 3.828 -0.467 - 4TET O8 143 2.054 3.949 -0.423 - 4TET C76 144 2.182 3.958 -0.352 - 4TET C77 145 2.058 3.708 -0.411 - 4TET C78 146 2.010 3.588 -0.464 - 4TET C79 147 1.771 3.724 -0.721 - 4TET C80 148 1.673 3.827 -0.708 - 4TET C81 149 1.582 3.853 -0.813 - 4TET C82 150 1.575 3.775 -0.924 - 4TET C83 151 1.668 3.671 -0.935 - 4TET C84 152 1.766 3.650 -0.839 - 4TET C85 153 1.659 3.567 -1.049 - 4TET N4 154 1.630 3.436 -1.003 - 4TET C86 155 1.785 3.560 -1.124 - 4TET C87 156 1.733 3.434 -0.620 - 4TET C88 157 1.679 3.311 -0.667 - 4TET H58 158 1.960 3.132 -0.696 - 4TET H59 159 2.063 3.355 -0.636 - 4TET H60 160 1.922 3.922 -0.632 - 4TET H61 161 2.257 3.902 -0.408 - 4TET H62 162 2.180 3.924 -0.249 - 4TET H63 163 2.222 4.060 -0.352 - 4TET H64 164 2.130 3.719 -0.332 - 4TET H65 165 2.058 3.499 -0.427 - 4TET H66 166 1.671 3.882 -0.615 - 4TET H67 167 1.506 3.929 -0.807 - 4TET H68 168 1.500 3.796 -1.000 - 4TET H69 169 1.841 3.573 -0.848 - 4TET H70 170 1.586 3.610 -1.120 - 4TET H71 171 1.601 3.433 -0.905 - 4TET H72 172 1.877 3.548 -1.067 - 4TET H73 173 1.798 3.650 -1.184 - 4TET H74 174 1.787 3.470 -1.188 - 4TET H75 175 1.672 3.520 -0.596 - 4TET H76 176 1.574 3.302 -0.691 - 5CAP C89 177 1.046 2.285 1.628 - 5CAP O9 178 1.129 2.275 1.511 - 5CAP H77 179 0.940 2.274 1.607 - 5CAP H78 180 1.050 2.385 1.670 - 5CAP H79 181 1.073 2.211 1.704 - 6CAP C90 182 1.318 3.218 -1.208 - 6CAP C91 183 1.461 3.254 -1.271 - 6CAP C92 184 1.438 3.306 -1.410 - 6CAP C93 185 1.543 3.123 -1.290 - 6CAP O10 186 1.534 3.355 -1.199 - 6CAP C94 187 1.558 3.340 -1.070 - 6CAP O11 188 1.523 3.244 -1.002 - 6CAP H80 189 1.268 3.308 -1.173 - 6CAP H81 190 1.328 3.150 -1.123 - 6CAP H82 191 1.252 3.166 -1.278 - 6CAP H83 192 1.532 3.332 -1.458 - 6CAP H84 193 1.367 3.389 -1.416 - 6CAP H85 194 1.391 3.231 -1.475 - 6CAP H86 195 1.496 3.058 -1.363 - 6CAP H87 196 1.643 3.140 -1.331 - 6CAP H88 197 1.555 3.061 -1.200 - 4.34100 4.34100 4.34100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58000.0 - 197 - 1TET C1 1 2.056 2.933 0.476 - 1TET O1 2 2.099 2.951 0.589 - 1TET C2 3 1.943 3.021 0.426 - 1TET C3 4 1.882 3.123 0.505 - 1TET C4 5 1.787 3.208 0.456 - 1TET C5 6 1.740 3.190 0.318 - 1TET C6 7 1.637 3.272 0.260 - 1TET C7 8 1.514 3.293 0.325 - 1TET C8 9 1.425 3.385 0.269 - 1TET C9 10 1.451 3.457 0.153 - 1TET O2 11 1.350 3.539 0.108 - 1TET C10 12 1.346 3.589 -0.025 - 1TET C11 13 1.572 3.437 0.084 - 1TET C12 14 1.665 3.348 0.139 - 1TET C13 15 1.476 3.223 0.445 - 1TET C14 16 1.456 3.289 0.569 - 1TET C15 17 1.406 3.222 0.680 - 1TET C16 18 1.364 3.090 0.668 - 1TET C17 19 1.393 3.017 0.552 - 1TET C18 20 1.450 3.084 0.442 - 1TET C19 21 1.368 2.864 0.552 - 1TET N1 22 1.491 2.797 0.524 - 1TET C20 23 1.280 2.828 0.430 - 1TET C21 24 1.790 3.087 0.242 - 1TET C22 25 1.895 3.008 0.295 - 1TET H1 26 1.905 3.123 0.611 - 1TET H2 27 1.741 3.281 0.522 - 1TET H3 28 1.327 3.397 0.315 - 1TET H4 29 1.267 3.663 -0.024 - 1TET H5 30 1.328 3.512 -0.101 - 1TET H6 31 1.437 3.643 -0.053 - 1TET H7 32 1.596 3.497 -0.003 - 1TET H8 33 1.763 3.328 0.094 - 1TET H9 34 1.467 3.397 0.573 - 1TET H10 35 1.374 3.271 0.772 - 1TET H11 36 1.308 3.039 0.745 - 1TET H12 37 1.494 3.034 0.356 - 1TET H13 38 1.319 2.836 0.646 - 1TET H14 39 1.525 2.808 0.429 - 1TET H15 40 1.178 2.863 0.448 - 1TET H16 41 1.281 2.719 0.423 - 1TET H17 42 1.308 2.876 0.336 - 1TET H18 43 1.762 3.084 0.137 - 1TET H19 44 1.937 2.943 0.220 - 2TET C23 45 1.546 2.686 0.581 - 2TET O3 46 1.490 2.639 0.680 - 2TET C24 47 1.664 2.622 0.526 - 2TET C25 48 1.688 2.488 0.542 - 2TET C26 49 1.799 2.424 0.476 - 2TET C27 50 1.874 2.500 0.378 - 2TET C28 51 1.967 2.428 0.291 - 2TET C29 52 1.991 2.461 0.153 - 2TET C30 53 2.075 2.375 0.078 - 2TET C31 54 2.140 2.266 0.133 - 2TET O4 55 2.221 2.193 0.049 - 2TET C32 56 2.287 2.075 0.105 - 2TET C33 57 2.120 2.236 0.267 - 2TET C34 58 2.031 2.309 0.341 - 2TET C35 59 1.910 2.565 0.091 - 2TET C36 60 1.974 2.686 0.052 - 2TET C37 61 1.896 2.783 -0.012 - 2TET C38 62 1.757 2.769 -0.025 - 2TET C39 63 1.696 2.660 0.032 - 2TET C40 64 1.764 2.561 0.094 - 2TET C41 65 1.546 2.662 0.035 - 2TET N2 66 1.490 2.694 -0.099 - 2TET C42 67 1.489 2.755 0.145 - 2TET C43 68 1.856 2.641 0.376 - 2TET C44 69 1.752 2.697 0.448 - 2TET H20 70 1.627 2.423 0.603 - 2TET H21 71 1.821 2.318 0.481 - 2TET H22 72 2.089 2.397 -0.027 - 2TET H23 73 2.212 2.003 0.144 - 2TET H24 74 2.354 2.098 0.188 - 2TET H25 75 2.349 2.030 0.026 - 2TET H26 76 2.163 2.150 0.317 - 2TET H27 77 2.023 2.290 0.447 - 2TET H28 78 2.081 2.699 0.062 - 2TET H29 79 1.939 2.877 -0.041 - 2TET H30 80 1.694 2.845 -0.070 - 2TET H31 81 1.712 2.483 0.150 - 2TET H32 82 1.514 2.563 0.067 - 2TET H33 83 1.477 2.790 -0.126 - 2TET H34 84 1.533 2.746 0.245 - 2TET H35 85 1.382 2.731 0.146 - 2TET H36 86 1.495 2.859 0.111 - 2TET H37 87 1.928 2.694 0.315 - 2TET H38 88 1.740 2.805 0.442 - 3TET C45 89 1.445 2.605 -0.198 - 3TET O5 90 1.469 2.485 -0.175 - 3TET C46 91 1.400 2.640 -0.329 - 3TET C47 92 1.395 2.773 -0.373 - 3TET C48 93 1.359 2.803 -0.505 - 3TET C49 94 1.320 2.701 -0.594 - 3TET C50 95 1.270 2.737 -0.730 - 3TET C51 96 1.327 2.843 -0.814 - 3TET C52 97 1.272 2.863 -0.937 - 3TET C53 98 1.168 2.785 -0.984 - 3TET O6 99 1.115 2.786 -1.113 - 3TET C54 100 1.146 2.903 -1.188 - 3TET C55 101 1.109 2.688 -0.901 - 3TET C56 102 1.153 2.668 -0.770 - 3TET C57 103 1.448 2.922 -0.781 - 3TET C58 104 1.570 2.862 -0.741 - 3TET C59 105 1.680 2.945 -0.721 - 3TET C60 106 1.659 3.086 -0.736 - 3TET C61 107 1.533 3.147 -0.777 - 3TET C62 108 1.431 3.060 -0.801 - 3TET C63 109 1.523 3.295 -0.794 - 3TET N3 110 1.416 3.337 -0.704 - 3TET C64 111 1.489 3.335 -0.938 - 3TET C65 112 1.326 2.569 -0.552 - 3TET C66 113 1.359 2.540 -0.421 - 3TET H39 114 1.414 2.860 -0.310 - 3TET H40 115 1.356 2.902 -0.548 - 3TET H41 116 1.319 2.935 -1.003 - 3TET H42 117 1.117 2.993 -1.131 - 3TET H43 118 1.095 2.902 -1.285 - 3TET H44 119 1.252 2.907 -1.213 - 3TET H45 120 1.020 2.631 -0.925 - 3TET H46 121 1.100 2.600 -0.703 - 3TET H47 122 1.572 2.755 -0.729 - 3TET H48 123 1.774 2.901 -0.689 - 3TET H49 124 1.740 3.153 -0.705 - 3TET H50 125 1.338 3.107 -0.833 - 3TET H51 126 1.618 3.342 -0.768 - 3TET H52 127 1.334 3.277 -0.692 - 3TET H53 128 1.577 3.317 -1.001 - 3TET H54 129 1.446 3.436 -0.942 - 3TET H55 130 1.416 3.263 -0.976 - 3TET H56 131 1.292 2.487 -0.614 - 3TET H57 132 1.362 2.438 -0.383 - 4TET C67 133 1.410 3.455 -0.630 - 4TET O7 134 1.514 3.519 -0.628 - 4TET C68 135 1.284 3.491 -0.567 - 4TET C69 136 1.269 3.548 -0.434 - 4TET C70 137 1.144 3.590 -0.391 - 4TET C71 138 1.023 3.571 -0.461 - 4TET C72 139 0.895 3.593 -0.397 - 4TET C73 140 0.859 3.553 -0.266 - 4TET C74 141 0.729 3.579 -0.225 - 4TET C75 142 0.640 3.658 -0.295 - 4TET O8 143 0.520 3.687 -0.234 - 4TET C76 144 0.427 3.778 -0.293 - 4TET C77 145 0.682 3.702 -0.423 - 4TET C78 146 0.802 3.658 -0.473 - 4TET C79 147 0.943 3.471 -0.175 - 4TET C80 148 0.959 3.517 -0.042 - 4TET C81 149 1.049 3.457 0.047 - 4TET C82 150 1.111 3.339 0.013 - 4TET C83 151 1.099 3.284 -0.115 - 4TET C84 152 1.013 3.349 -0.209 - 4TET C85 153 1.172 3.157 -0.147 - 4TET N4 154 1.268 3.194 -0.241 - 4TET C86 155 1.083 3.050 -0.209 - 4TET C87 156 1.038 3.502 -0.587 - 4TET C88 157 1.163 3.469 -0.643 - 4TET H58 158 1.358 3.576 -0.378 - 4TET H59 159 1.136 3.634 -0.292 - 4TET H60 160 0.692 3.538 -0.132 - 4TET H61 161 0.465 3.880 -0.305 - 4TET H62 162 0.339 3.781 -0.228 - 4TET H63 163 0.387 3.742 -0.387 - 4TET H64 164 0.624 3.775 -0.477 - 4TET H65 165 0.831 3.683 -0.576 - 4TET H66 166 0.912 3.610 -0.009 - 4TET H67 167 1.069 3.499 0.146 - 4TET H68 168 1.170 3.291 0.089 - 4TET H69 169 1.002 3.306 -0.308 - 4TET H70 170 1.213 3.117 -0.054 - 4TET H71 171 1.265 3.290 -0.277 - 4TET H72 172 0.994 3.039 -0.146 - 4TET H73 173 1.136 2.956 -0.214 - 4TET H74 174 1.055 3.080 -0.312 - 4TET H75 175 0.947 3.468 -0.637 - 4TET H76 176 1.168 3.425 -0.742 - 5CAP C89 177 2.238 2.790 0.426 - 5CAP O9 178 2.118 2.854 0.382 - 5CAP H77 179 2.304 2.760 0.344 - 5CAP H78 180 2.220 2.695 0.478 - 5CAP H79 181 2.295 2.855 0.493 - 6CAP C90 182 1.681 3.279 -0.410 - 6CAP C91 183 1.627 3.183 -0.308 - 6CAP C92 184 1.692 3.220 -0.172 - 6CAP C93 185 1.669 3.048 -0.348 - 6CAP O10 186 1.488 3.204 -0.313 - 6CAP C94 187 1.394 3.142 -0.238 - 6CAP O11 188 1.412 3.042 -0.171 - 6CAP H80 189 1.655 3.256 -0.515 - 6CAP H81 190 1.790 3.290 -0.407 - 6CAP H82 191 1.630 3.374 -0.391 - 6CAP H83 192 1.678 3.324 -0.146 - 6CAP H84 193 1.801 3.209 -0.178 - 6CAP H85 194 1.645 3.158 -0.094 - 6CAP H86 195 1.634 3.022 -0.448 - 6CAP H87 196 1.779 3.041 -0.344 - 6CAP H88 197 1.632 2.974 -0.275 - 4.34461 4.34461 4.34461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62000.0 - 197 - 1TET C1 1 1.946 2.804 0.636 - 1TET O1 2 1.990 2.739 0.729 - 1TET C2 3 1.868 2.928 0.661 - 1TET C3 4 1.788 2.939 0.774 - 1TET C4 5 1.723 3.057 0.812 - 1TET C5 6 1.722 3.165 0.713 - 1TET C6 7 1.651 3.290 0.739 - 1TET C7 8 1.515 3.286 0.789 - 1TET C8 9 1.457 3.411 0.812 - 1TET C9 10 1.520 3.536 0.782 - 1TET O2 11 1.467 3.658 0.817 - 1TET C10 12 1.485 3.783 0.740 - 1TET C11 13 1.645 3.534 0.726 - 1TET C12 14 1.714 3.414 0.702 - 1TET C13 15 1.432 3.171 0.806 - 1TET C14 16 1.380 3.138 0.936 - 1TET C15 17 1.293 3.032 0.950 - 1TET C16 18 1.247 2.961 0.839 - 1TET C17 19 1.292 2.996 0.711 - 1TET C18 20 1.394 3.089 0.696 - 1TET C19 21 1.233 2.926 0.591 - 1TET N1 22 1.342 2.866 0.508 - 1TET C20 23 1.149 3.018 0.502 - 1TET C21 24 1.795 3.148 0.595 - 1TET C22 25 1.862 3.030 0.568 - 1TET H1 26 1.782 2.856 0.844 - 1TET H2 27 1.673 3.068 0.907 - 1TET H3 28 1.358 3.418 0.857 - 1TET H4 29 1.413 3.776 0.658 - 1TET H5 30 1.587 3.798 0.703 - 1TET H6 31 1.450 3.867 0.801 - 1TET H7 32 1.694 3.629 0.707 - 1TET H8 33 1.815 3.424 0.664 - 1TET H9 34 1.415 3.196 1.020 - 1TET H10 35 1.262 3.009 1.050 - 1TET H11 36 1.172 2.883 0.844 - 1TET H12 37 1.439 3.118 0.601 - 1TET H13 38 1.169 2.843 0.621 - 1TET H14 39 1.434 2.908 0.525 - 1TET H15 40 1.202 3.110 0.474 - 1TET H16 41 1.067 3.047 0.567 - 1TET H17 42 1.118 2.960 0.415 - 1TET H18 43 1.792 3.220 0.515 - 1TET H19 44 1.927 3.031 0.481 - 2TET C23 45 1.340 2.741 0.450 - 2TET O3 46 1.233 2.683 0.440 - 2TET C24 47 1.461 2.676 0.399 - 2TET C25 48 1.465 2.534 0.376 - 2TET C26 49 1.583 2.473 0.333 - 2TET C27 50 1.696 2.550 0.309 - 2TET C28 51 1.812 2.470 0.279 - 2TET C29 52 1.873 2.471 0.154 - 2TET C30 53 1.977 2.383 0.126 - 2TET C31 54 2.028 2.301 0.225 - 2TET O4 55 2.149 2.232 0.207 - 2TET C32 56 2.156 2.181 0.072 - 2TET C33 57 1.978 2.306 0.358 - 2TET C34 58 1.864 2.385 0.376 - 2TET C35 59 1.821 2.573 0.054 - 2TET C36 60 1.909 2.670 0.010 - 2TET C37 61 1.869 2.764 -0.083 - 2TET C38 62 1.739 2.761 -0.138 - 2TET C39 63 1.646 2.670 -0.091 - 2TET C40 64 1.689 2.571 0.005 - 2TET C41 65 1.505 2.668 -0.139 - 2TET N2 66 1.500 2.705 -0.279 - 2TET C42 67 1.416 2.762 -0.060 - 2TET C43 68 1.698 2.690 0.333 - 2TET C44 69 1.581 2.754 0.378 - 2TET H20 70 1.375 2.478 0.394 - 2TET H21 71 1.580 2.366 0.318 - 2TET H22 72 2.034 2.385 0.033 - 2TET H23 73 2.203 2.257 0.009 - 2TET H24 74 2.054 2.148 0.046 - 2TET H25 75 2.221 2.093 0.070 - 2TET H26 76 2.013 2.237 0.436 - 2TET H27 77 1.815 2.378 0.474 - 2TET H28 78 2.009 2.663 0.051 - 2TET H29 79 1.938 2.843 -0.111 - 2TET H30 80 1.711 2.837 -0.211 - 2TET H31 81 1.617 2.496 0.034 - 2TET H32 82 1.473 2.564 -0.130 - 2TET H33 83 1.484 2.804 -0.301 - 2TET H34 84 1.430 2.735 0.044 - 2TET H35 85 1.312 2.750 -0.093 - 2TET H36 86 1.438 2.868 -0.080 - 2TET H37 87 1.791 2.742 0.313 - 2TET H38 88 1.581 2.861 0.394 - 3TET C45 89 1.536 2.623 -0.387 - 3TET O5 90 1.578 2.506 -0.364 - 3TET C46 91 1.522 2.667 -0.530 - 3TET C47 92 1.445 2.784 -0.561 - 3TET C48 93 1.433 2.826 -0.694 - 3TET C49 94 1.478 2.746 -0.803 - 3TET C50 95 1.460 2.781 -0.943 - 3TET C51 96 1.501 2.900 -1.006 - 3TET C52 97 1.485 2.914 -1.142 - 3TET C53 98 1.416 2.816 -1.221 - 3TET O6 99 1.406 2.846 -1.356 - 3TET C54 100 1.319 2.770 -1.430 - 3TET C55 101 1.376 2.695 -1.159 - 3TET C56 102 1.389 2.688 -1.023 - 3TET C57 103 1.586 3.002 -0.945 - 3TET C58 104 1.713 2.969 -0.897 - 3TET C59 105 1.795 3.072 -0.852 - 3TET C60 106 1.752 3.208 -0.846 - 3TET C61 107 1.628 3.245 -0.893 - 3TET C62 108 1.544 3.141 -0.943 - 3TET C63 109 1.589 3.388 -0.891 - 3TET N3 110 1.464 3.388 -0.814 - 3TET C64 111 1.580 3.456 -1.031 - 3TET C65 112 1.553 2.631 -0.768 - 3TET C66 113 1.577 2.591 -0.638 - 3TET H39 114 1.404 2.845 -0.481 - 3TET H40 115 1.385 2.921 -0.716 - 3TET H41 116 1.525 3.006 -1.184 - 3TET H42 117 1.215 2.783 -1.393 - 3TET H43 118 1.351 2.667 -1.413 - 3TET H44 119 1.324 2.797 -1.536 - 3TET H45 120 1.321 2.621 -1.216 - 3TET H46 121 1.352 2.598 -0.976 - 3TET H47 122 1.741 2.863 -0.898 - 3TET H48 123 1.892 3.041 -0.814 - 3TET H49 124 1.821 3.276 -0.798 - 3TET H50 125 1.448 3.173 -0.982 - 3TET H51 126 1.665 3.444 -0.836 - 3TET H52 127 1.386 3.327 -0.838 - 3TET H53 128 1.543 3.559 -1.031 - 3TET H54 129 1.518 3.388 -1.091 - 3TET H55 130 1.678 3.456 -1.081 - 3TET H56 131 1.593 2.570 -0.849 - 3TET H57 132 1.637 2.501 -0.621 - 4TET C67 133 1.437 3.471 -0.705 - 4TET O7 134 1.524 3.557 -0.674 - 4TET C68 135 1.304 3.479 -0.646 - 4TET C69 136 1.291 3.530 -0.513 - 4TET C70 137 1.170 3.551 -0.449 - 4TET C71 138 1.056 3.500 -0.515 - 4TET C72 139 0.918 3.505 -0.455 - 4TET C73 140 0.885 3.478 -0.318 - 4TET C74 141 0.750 3.498 -0.270 - 4TET C75 142 0.656 3.539 -0.361 - 4TET O8 143 0.530 3.549 -0.299 - 4TET C76 144 0.438 3.626 -0.381 - 4TET C77 145 0.686 3.564 -0.491 - 4TET C78 146 0.816 3.551 -0.532 - 4TET C79 147 0.977 3.412 -0.224 - 4TET C80 148 0.981 3.450 -0.083 - 4TET C81 149 1.070 3.391 0.003 - 4TET C82 150 1.143 3.277 -0.040 - 4TET C83 151 1.141 3.236 -0.168 - 4TET C84 152 1.057 3.303 -0.261 - 4TET C85 153 1.208 3.113 -0.212 - 4TET N4 154 1.293 3.150 -0.326 - 4TET C86 155 1.109 3.002 -0.260 - 4TET C87 156 1.071 3.441 -0.641 - 4TET C88 157 1.190 3.432 -0.710 - 4TET H58 158 1.381 3.539 -0.453 - 4TET H59 159 1.178 3.590 -0.348 - 4TET H60 160 0.724 3.458 -0.174 - 4TET H61 161 0.407 3.571 -0.470 - 4TET H62 162 0.490 3.720 -0.403 - 4TET H63 163 0.343 3.646 -0.330 - 4TET H64 164 0.610 3.604 -0.557 - 4TET H65 165 0.837 3.588 -0.632 - 4TET H66 166 0.909 3.525 -0.056 - 4TET H67 167 1.074 3.436 0.102 - 4TET H68 168 1.198 3.228 0.040 - 4TET H69 169 1.046 3.257 -0.358 - 4TET H70 170 1.271 3.077 -0.130 - 4TET H71 171 1.282 3.244 -0.362 - 4TET H72 172 1.166 2.916 -0.293 - 4TET H73 173 1.047 3.045 -0.339 - 4TET H74 174 1.039 2.975 -0.179 - 4TET H75 175 0.982 3.409 -0.696 - 4TET H76 176 1.183 3.392 -0.811 - 5CAP C89 177 2.033 2.655 0.476 - 5CAP O9 178 1.959 2.778 0.505 - 5CAP H77 179 2.047 2.640 0.369 - 5CAP H78 180 1.984 2.564 0.513 - 5CAP H79 181 2.131 2.665 0.522 - 6CAP C90 182 1.688 3.300 -0.476 - 6CAP C91 183 1.635 3.172 -0.406 - 6CAP C92 184 1.704 3.158 -0.273 - 6CAP C93 185 1.666 3.057 -0.501 - 6CAP O10 186 1.494 3.195 -0.400 - 6CAP C94 187 1.422 3.103 -0.340 - 6CAP O11 188 1.451 2.992 -0.292 - 6CAP H80 189 1.796 3.297 -0.492 - 6CAP H81 190 1.668 3.385 -0.410 - 6CAP H82 191 1.645 3.309 -0.576 - 6CAP H83 192 1.662 3.076 -0.213 - 6CAP H84 193 1.701 3.256 -0.224 - 6CAP H85 194 1.811 3.147 -0.292 - 6CAP H86 195 1.658 2.956 -0.458 - 6CAP H87 196 1.605 3.073 -0.590 - 6CAP H88 197 1.772 3.060 -0.527 - 4.31493 4.31493 4.31493 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68000.0 - 197 - 1TET C1 1 1.766 2.626 0.682 - 1TET O1 2 1.849 2.545 0.640 - 1TET C2 3 1.661 2.575 0.768 - 1TET C3 4 1.574 2.667 0.836 - 1TET C4 5 1.463 2.622 0.916 - 1TET C5 6 1.451 2.484 0.934 - 1TET C6 7 1.358 2.435 1.041 - 1TET C7 8 1.262 2.332 1.003 - 1TET C8 9 1.167 2.301 1.102 - 1TET C9 10 1.157 2.355 1.226 - 1TET O2 11 1.069 2.327 1.326 - 1TET C10 12 0.963 2.230 1.304 - 1TET C11 13 1.255 2.452 1.263 - 1TET C12 14 1.354 2.495 1.168 - 1TET C13 15 1.247 2.265 0.872 - 1TET C14 16 1.243 2.122 0.870 - 1TET C15 17 1.219 2.057 0.741 - 1TET C16 18 1.203 2.133 0.628 - 1TET C17 19 1.208 2.271 0.624 - 1TET C18 20 1.224 2.337 0.750 - 1TET C19 21 1.182 2.352 0.501 - 1TET N1 22 1.261 2.479 0.509 - 1TET C20 23 1.033 2.393 0.489 - 1TET C21 24 1.524 2.387 0.863 - 1TET C22 25 1.629 2.435 0.780 - 1TET H1 26 1.595 2.772 0.827 - 1TET H2 27 1.396 2.686 0.973 - 1TET H3 28 1.092 2.225 1.082 - 1TET H4 29 1.008 2.131 1.308 - 1TET H5 30 0.907 2.256 1.213 - 1TET H6 31 0.888 2.227 1.385 - 1TET H7 32 1.247 2.492 1.363 - 1TET H8 33 1.432 2.564 1.200 - 1TET H9 34 1.258 2.064 0.960 - 1TET H10 35 1.228 1.949 0.740 - 1TET H11 36 1.203 2.088 0.528 - 1TET H12 37 1.216 2.445 0.759 - 1TET H13 38 1.213 2.301 0.408 - 1TET H14 39 1.217 2.557 0.556 - 1TET H15 40 0.970 2.303 0.477 - 1TET H16 41 1.020 2.449 0.396 - 1TET H17 42 1.000 2.449 0.575 - 1TET H18 43 1.494 2.285 0.881 - 1TET H19 44 1.686 2.363 0.723 - 2TET C23 45 1.372 2.509 0.433 - 2TET O3 46 1.414 2.425 0.350 - 2TET C24 47 1.435 2.642 0.443 - 2TET C25 48 1.533 2.686 0.349 - 2TET C26 49 1.593 2.811 0.354 - 2TET C27 50 1.546 2.897 0.457 - 2TET C28 51 1.594 3.040 0.463 - 2TET C29 52 1.585 3.132 0.349 - 2TET C30 53 1.631 3.261 0.368 - 2TET C31 54 1.684 3.308 0.487 - 2TET O4 55 1.734 3.431 0.519 - 2TET C32 56 1.751 3.523 0.406 - 2TET C33 57 1.692 3.209 0.592 - 2TET C34 58 1.645 3.083 0.579 - 2TET C35 59 1.526 3.097 0.219 - 2TET C36 60 1.409 3.023 0.211 - 2TET C37 61 1.364 2.976 0.088 - 2TET C38 62 1.433 3.009 -0.024 - 2TET C39 63 1.540 3.101 -0.022 - 2TET C40 64 1.591 3.139 0.102 - 2TET C41 65 1.598 3.155 -0.147 - 2TET N2 66 1.498 3.175 -0.249 - 2TET C42 67 1.701 3.055 -0.205 - 2TET C43 68 1.452 2.859 0.551 - 2TET C44 69 1.403 2.727 0.552 - 2TET H20 70 1.552 2.616 0.267 - 2TET H21 71 1.660 2.854 0.280 - 2TET H22 72 1.619 3.333 0.288 - 2TET H23 73 1.808 3.468 0.331 - 2TET H24 74 1.797 3.619 0.430 - 2TET H25 75 1.651 3.556 0.376 - 2TET H26 76 1.732 3.233 0.691 - 2TET H27 77 1.649 3.008 0.658 - 2TET H28 78 1.348 2.999 0.297 - 2TET H29 79 1.274 2.917 0.087 - 2TET H30 80 1.394 2.978 -0.121 - 2TET H31 81 1.685 3.192 0.111 - 2TET H32 82 1.657 3.246 -0.130 - 2TET H33 83 1.479 3.101 -0.316 - 2TET H34 84 1.797 3.075 -0.155 - 2TET H35 85 1.717 3.057 -0.313 - 2TET H36 86 1.671 2.954 -0.176 - 2TET H37 87 1.431 2.919 0.637 - 2TET H38 88 1.341 2.697 0.635 - 3TET C45 89 1.440 3.291 -0.287 - 3TET O5 90 1.465 3.393 -0.223 - 3TET C46 91 1.350 3.288 -0.405 - 3TET C47 92 1.340 3.391 -0.492 - 3TET C48 93 1.250 3.390 -0.588 - 3TET C49 94 1.169 3.280 -0.620 - 3TET C50 95 1.072 3.289 -0.727 - 3TET C51 96 1.028 3.171 -0.798 - 3TET C52 97 0.922 3.175 -0.894 - 3TET C53 98 0.863 3.300 -0.916 - 3TET O6 99 0.763 3.325 -1.008 - 3TET C54 100 0.723 3.216 -1.090 - 3TET C55 101 0.902 3.414 -0.848 - 3TET C56 102 1.009 3.407 -0.752 - 3TET C57 103 1.095 3.032 -0.787 - 3TET C58 104 1.012 2.929 -0.746 - 3TET C59 105 1.069 2.799 -0.736 - 3TET C60 106 1.207 2.777 -0.751 - 3TET C61 107 1.283 2.884 -0.789 - 3TET C62 108 1.227 3.009 -0.815 - 3TET C63 109 1.431 2.864 -0.818 - 3TET N3 110 1.503 2.985 -0.768 - 3TET C64 111 1.463 2.835 -0.967 - 3TET C65 112 1.175 3.169 -0.525 - 3TET C66 113 1.272 3.174 -0.427 - 3TET H39 114 1.406 3.477 -0.486 - 3TET H40 115 1.244 3.474 -0.656 - 3TET H41 116 0.894 3.090 -0.956 - 3TET H42 117 0.814 3.175 -1.135 - 3TET H43 118 0.658 3.247 -1.173 - 3TET H44 119 0.666 3.146 -1.029 - 3TET H45 120 0.846 3.507 -0.858 - 3TET H46 121 1.026 3.497 -0.694 - 3TET H47 122 0.903 2.928 -0.740 - 3TET H48 123 1.005 2.717 -0.706 - 3TET H49 124 1.243 2.676 -0.730 - 3TET H50 125 1.287 3.088 -0.859 - 3TET H51 126 1.450 2.781 -0.749 - 3TET H52 127 1.465 3.075 -0.795 - 3TET H53 128 1.462 2.921 -1.034 - 3TET H54 129 1.399 2.755 -1.005 - 3TET H55 130 1.565 2.800 -0.975 - 3TET H56 131 1.121 3.076 -0.535 - 3TET H57 132 1.288 3.086 -0.364 - 4TET C67 133 1.628 2.963 -0.706 - 4TET O7 134 1.675 2.849 -0.712 - 4TET C68 135 1.707 3.070 -0.636 - 4TET C69 136 1.842 3.054 -0.605 - 4TET C70 137 1.913 3.148 -0.528 - 4TET C71 138 1.853 3.276 -0.500 - 4TET C72 139 1.925 3.378 -0.425 - 4TET C73 140 1.918 3.516 -0.463 - 4TET C74 141 1.993 3.608 -0.386 - 4TET C75 142 2.081 3.565 -0.283 - 4TET O8 143 2.160 3.646 -0.212 - 4TET C76 144 2.122 3.785 -0.180 - 4TET C77 145 2.088 3.432 -0.248 - 4TET C78 146 2.008 3.339 -0.317 - 4TET C79 147 1.839 3.572 -0.569 - 4TET C80 148 1.764 3.686 -0.553 - 4TET C81 149 1.681 3.740 -0.648 - 4TET C82 150 1.687 3.683 -0.782 - 4TET C83 151 1.763 3.576 -0.805 - 4TET C84 152 1.845 3.526 -0.699 - 4TET C85 153 1.778 3.512 -0.936 - 4TET N4 154 1.740 3.377 -0.929 - 4TET C86 155 1.928 3.522 -0.987 - 4TET C87 156 1.721 3.289 -0.541 - 4TET C88 157 1.645 3.194 -0.603 - 4TET H58 158 1.887 2.961 -0.640 - 4TET H59 159 2.018 3.126 -0.511 - 4TET H60 160 1.987 3.712 -0.413 - 4TET H61 161 2.019 3.789 -0.144 - 4TET H62 162 2.134 3.845 -0.271 - 4TET H63 163 2.198 3.828 -0.112 - 4TET H64 164 2.157 3.398 -0.172 - 4TET H65 165 2.019 3.233 -0.295 - 4TET H66 166 1.754 3.724 -0.451 - 4TET H67 167 1.616 3.827 -0.636 - 4TET H68 168 1.613 3.721 -0.852 - 4TET H69 169 1.912 3.443 -0.721 - 4TET H70 170 1.720 3.570 -1.008 - 4TET H71 171 1.778 3.322 -0.852 - 4TET H72 172 1.994 3.454 -0.934 - 4TET H73 173 1.969 3.623 -0.976 - 4TET H74 174 1.938 3.493 -1.092 - 4TET H75 175 1.673 3.382 -0.513 - 4TET H76 176 1.541 3.213 -0.627 - 5CAP C89 177 1.879 2.806 0.577 - 5CAP O9 178 1.769 2.762 0.658 - 5CAP H77 179 1.975 2.811 0.630 - 5CAP H78 180 1.851 2.907 0.545 - 5CAP H79 181 1.889 2.746 0.486 - 6CAP C90 182 1.373 3.499 -1.189 - 6CAP C91 183 1.401 3.392 -1.086 - 6CAP C92 184 1.385 3.249 -1.151 - 6CAP C93 185 1.313 3.416 -0.965 - 6CAP O10 186 1.535 3.419 -1.039 - 6CAP C94 187 1.612 3.337 -0.960 - 6CAP O11 188 1.584 3.224 -0.918 - 6CAP H80 189 1.266 3.504 -1.205 - 6CAP H81 190 1.427 3.479 -1.282 - 6CAP H82 191 1.414 3.594 -1.153 - 6CAP H83 192 1.396 3.175 -1.072 - 6CAP H84 193 1.464 3.226 -1.222 - 6CAP H85 194 1.290 3.230 -1.201 - 6CAP H86 195 1.344 3.362 -0.875 - 6CAP H87 196 1.310 3.522 -0.943 - 6CAP H88 197 1.209 3.394 -0.990 - 4.33191 4.33191 4.33191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70000.0 - 197 - 1TET C1 1 1.937 2.560 1.253 - 1TET O1 2 2.045 2.514 1.223 - 1TET C2 3 1.808 2.493 1.219 - 1TET C3 4 1.680 2.553 1.241 - 1TET C4 5 1.561 2.496 1.192 - 1TET C5 6 1.568 2.375 1.124 - 1TET C6 7 1.452 2.310 1.055 - 1TET C7 8 1.364 2.377 0.967 - 1TET C8 9 1.250 2.305 0.919 - 1TET C9 10 1.233 2.167 0.944 - 1TET O2 11 1.124 2.113 0.888 - 1TET C10 12 1.096 1.977 0.927 - 1TET C11 13 1.315 2.106 1.037 - 1TET C12 14 1.428 2.176 1.091 - 1TET C13 15 1.383 2.518 0.918 - 1TET C14 16 1.512 2.558 0.881 - 1TET C15 17 1.525 2.681 0.819 - 1TET C16 18 1.423 2.761 0.776 - 1TET C17 19 1.292 2.723 0.815 - 1TET C18 20 1.275 2.603 0.889 - 1TET C19 21 1.168 2.807 0.782 - 1TET N1 22 1.214 2.927 0.717 - 1TET C20 23 1.096 2.857 0.907 - 1TET C21 24 1.692 2.311 1.103 - 1TET C22 25 1.812 2.373 1.142 - 1TET H1 26 1.679 2.647 1.297 - 1TET H2 27 1.466 2.546 1.197 - 1TET H3 28 1.172 2.353 0.861 - 1TET H4 29 0.997 1.945 0.892 - 1TET H5 30 1.090 1.963 1.035 - 1TET H6 31 1.167 1.904 0.886 - 1TET H7 32 1.295 2.012 1.089 - 1TET H8 33 1.492 2.129 1.165 - 1TET H9 34 1.606 2.505 0.886 - 1TET H10 35 1.627 2.707 0.790 - 1TET H11 36 1.447 2.844 0.710 - 1TET H12 37 1.175 2.577 0.920 - 1TET H13 38 1.098 2.745 0.725 - 1TET H14 39 1.270 2.991 0.774 - 1TET H15 40 1.008 2.911 0.867 - 1TET H16 41 1.162 2.917 0.970 - 1TET H17 42 1.054 2.773 0.963 - 1TET H18 43 1.705 2.216 1.052 - 1TET H19 44 1.911 2.335 1.118 - 2TET C23 45 1.208 2.943 0.579 - 2TET O3 46 1.141 2.864 0.512 - 2TET C24 47 1.282 3.053 0.520 - 2TET C25 48 1.360 3.036 0.408 - 2TET C26 49 1.433 3.139 0.350 - 2TET C27 50 1.433 3.263 0.417 - 2TET C28 51 1.505 3.379 0.363 - 2TET C29 52 1.485 3.427 0.232 - 2TET C30 53 1.567 3.538 0.191 - 2TET C31 54 1.653 3.607 0.277 - 2TET O4 55 1.731 3.714 0.242 - 2TET C32 56 1.685 3.788 0.135 - 2TET C33 57 1.662 3.564 0.410 - 2TET C34 58 1.587 3.452 0.455 - 2TET C35 59 1.405 3.367 0.127 - 2TET C36 60 1.266 3.374 0.143 - 2TET C37 61 1.184 3.305 0.059 - 2TET C38 62 1.235 3.220 -0.043 - 2TET C39 63 1.374 3.223 -0.067 - 2TET C40 64 1.457 3.294 0.020 - 2TET C41 65 1.423 3.142 -0.182 - 2TET N2 66 1.344 3.176 -0.303 - 2TET C42 67 1.407 2.998 -0.143 - 2TET C43 68 1.360 3.284 0.536 - 2TET C44 69 1.287 3.178 0.591 - 2TET H20 70 1.363 2.935 0.367 - 2TET H21 71 1.492 3.130 0.259 - 2TET H22 72 1.559 3.559 0.085 - 2TET H23 73 1.701 3.736 0.039 - 2TET H24 74 1.728 3.888 0.140 - 2TET H25 75 1.577 3.806 0.140 - 2TET H26 76 1.724 3.622 0.477 - 2TET H27 77 1.600 3.419 0.557 - 2TET H28 78 1.232 3.428 0.230 - 2TET H29 79 1.079 3.322 0.076 - 2TET H30 80 1.163 3.165 -0.103 - 2TET H31 81 1.564 3.283 0.008 - 2TET H32 82 1.528 3.156 -0.208 - 2TET H33 83 1.291 3.101 -0.344 - 2TET H34 84 1.449 2.986 -0.044 - 2TET H35 85 1.465 2.936 -0.212 - 2TET H36 86 1.304 2.962 -0.153 - 2TET H37 87 1.360 3.379 0.587 - 2TET H38 88 1.239 3.193 0.687 - 3TET C45 89 1.371 3.289 -0.383 - 3TET O5 90 1.452 3.364 -0.337 - 3TET C46 91 1.297 3.317 -0.502 - 3TET C47 92 1.179 3.257 -0.522 - 3TET C48 93 1.101 3.282 -0.633 - 3TET C49 94 1.150 3.364 -0.737 - 3TET C50 95 1.079 3.401 -0.865 - 3TET C51 96 0.998 3.305 -0.932 - 3TET C52 97 0.931 3.346 -1.048 - 3TET C53 98 0.932 3.476 -1.098 - 3TET O6 99 0.865 3.512 -1.219 - 3TET C54 100 0.899 3.437 -1.335 - 3TET C55 101 1.008 3.565 -1.028 - 3TET C56 102 1.079 3.535 -0.911 - 3TET C57 103 0.986 3.160 -0.901 - 3TET C58 104 0.858 3.100 -0.890 - 3TET C59 105 0.843 2.965 -0.862 - 3TET C60 106 0.955 2.881 -0.835 - 3TET C61 107 1.085 2.944 -0.839 - 3TET C62 108 1.101 3.080 -0.877 - 3TET C63 109 1.208 2.862 -0.809 - 3TET N3 110 1.315 2.944 -0.747 - 3TET C64 111 1.262 2.812 -0.938 - 3TET C65 112 1.284 3.413 -0.727 - 3TET C66 113 1.354 3.400 -0.605 - 3TET H39 114 1.137 3.188 -0.451 - 3TET H40 115 1.004 3.232 -0.637 - 3TET H41 116 0.875 3.274 -1.107 - 3TET H42 117 0.993 3.480 -1.372 - 3TET H43 118 0.819 3.458 -1.407 - 3TET H44 119 0.906 3.329 -1.319 - 3TET H45 120 0.997 3.671 -1.051 - 3TET H46 121 1.133 3.611 -0.856 - 3TET H47 122 0.774 3.164 -0.914 - 3TET H48 123 0.746 2.920 -0.849 - 3TET H49 124 0.945 2.776 -0.810 - 3TET H50 125 1.198 3.129 -0.882 - 3TET H51 126 1.192 2.772 -0.749 - 3TET H52 127 1.397 2.964 -0.805 - 3TET H53 128 1.355 2.757 -0.917 - 3TET H54 129 1.285 2.894 -1.006 - 3TET H55 130 1.194 2.747 -0.993 - 3TET H56 131 1.322 3.472 -0.810 - 3TET H57 132 1.450 3.444 -0.583 - 4TET C67 133 1.343 2.941 -0.613 - 4TET O7 134 1.250 2.913 -0.537 - 4TET C68 135 1.474 2.982 -0.560 - 4TET C69 136 1.538 2.908 -0.460 - 4TET C70 137 1.662 2.951 -0.409 - 4TET C71 138 1.727 3.063 -0.460 - 4TET C72 139 1.861 3.099 -0.407 - 4TET C73 140 1.968 3.154 -0.484 - 4TET C74 141 2.083 3.197 -0.417 - 4TET C75 142 2.111 3.171 -0.283 - 4TET O8 143 2.232 3.206 -0.228 - 4TET C76 144 2.263 3.177 -0.092 - 4TET C77 145 2.009 3.103 -0.210 - 4TET C78 146 1.882 3.083 -0.270 - 4TET C79 147 1.963 3.174 -0.634 - 4TET C80 148 2.006 3.299 -0.683 - 4TET C81 149 2.009 3.334 -0.816 - 4TET C82 150 1.966 3.238 -0.904 - 4TET C83 151 1.925 3.110 -0.870 - 4TET C84 152 1.918 3.082 -0.730 - 4TET C85 153 1.887 3.008 -0.971 - 4TET N4 154 1.752 2.954 -0.951 - 4TET C86 155 1.989 2.910 -0.975 - 4TET C87 156 1.658 3.133 -0.562 - 4TET C88 157 1.536 3.096 -0.613 - 4TET H58 158 1.502 2.814 -0.419 - 4TET H59 159 1.699 2.879 -0.337 - 4TET H60 160 2.166 3.245 -0.468 - 4TET H61 161 2.364 3.212 -0.076 - 4TET H62 162 2.249 3.071 -0.066 - 4TET H63 163 2.199 3.243 -0.034 - 4TET H64 164 2.015 3.090 -0.103 - 4TET H65 165 1.799 3.059 -0.204 - 4TET H66 166 2.030 3.379 -0.611 - 4TET H67 167 2.052 3.429 -0.845 - 4TET H68 168 1.960 3.263 -1.010 - 4TET H69 169 1.883 2.982 -0.705 - 4TET H70 170 1.886 3.057 -1.069 - 4TET H71 171 1.723 2.881 -0.885 - 4TET H72 172 1.999 2.861 -0.878 - 4TET H73 173 2.076 2.966 -1.011 - 4TET H74 174 1.963 2.837 -1.052 - 4TET H75 175 1.703 3.222 -0.609 - 4TET H76 176 1.489 3.149 -0.694 - 5CAP C89 177 2.037 2.773 1.329 - 5CAP O9 178 1.922 2.687 1.305 - 5CAP H77 179 1.999 2.876 1.332 - 5CAP H78 180 2.120 2.764 1.258 - 5CAP H79 181 2.084 2.744 1.423 - 6CAP C90 182 1.409 3.201 -1.079 - 6CAP C91 183 1.541 3.171 -1.161 - 6CAP C92 184 1.573 3.313 -1.215 - 6CAP C93 185 1.510 3.068 -1.271 - 6CAP O10 186 1.656 3.127 -1.082 - 6CAP C94 187 1.647 3.018 -1.006 - 6CAP O11 188 1.540 2.966 -0.968 - 6CAP H80 189 1.337 3.253 -1.143 - 6CAP H81 190 1.436 3.260 -0.992 - 6CAP H82 191 1.357 3.112 -1.044 - 6CAP H83 192 1.592 3.388 -1.137 - 6CAP H84 193 1.494 3.343 -1.284 - 6CAP H85 194 1.662 3.311 -1.279 - 6CAP H86 195 1.600 3.042 -1.327 - 6CAP H87 196 1.474 2.973 -1.228 - 6CAP H88 197 1.436 3.107 -1.342 - 4.33886 4.33886 4.33886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74000.0 - 197 - 1TET C1 1 1.727 2.295 0.720 - 1TET O1 2 1.830 2.284 0.655 - 1TET C2 3 1.708 2.407 0.809 - 1TET C3 4 1.772 2.526 0.787 - 1TET C4 5 1.748 2.631 0.881 - 1TET C5 6 1.655 2.622 0.985 - 1TET C6 7 1.636 2.740 1.074 - 1TET C7 8 1.507 2.795 1.099 - 1TET C8 9 1.498 2.902 1.189 - 1TET C9 10 1.608 2.959 1.256 - 1TET O2 11 1.587 3.058 1.345 - 1TET C10 12 1.693 3.147 1.373 - 1TET C11 13 1.732 2.910 1.225 - 1TET C12 14 1.744 2.800 1.140 - 1TET C13 15 1.375 2.736 1.042 - 1TET C14 16 1.283 2.678 1.127 - 1TET C15 17 1.163 2.625 1.085 - 1TET C16 18 1.139 2.623 0.948 - 1TET C17 19 1.227 2.689 0.860 - 1TET C18 20 1.345 2.747 0.910 - 1TET C19 21 1.189 2.682 0.708 - 1TET N1 22 1.311 2.661 0.631 - 1TET C20 23 1.119 2.812 0.664 - 1TET C21 24 1.598 2.493 1.003 - 1TET C22 25 1.619 2.391 0.917 - 1TET H1 26 1.839 2.541 0.703 - 1TET H2 27 1.798 2.727 0.870 - 1TET H3 28 1.399 2.932 1.222 - 1TET H4 29 1.645 3.234 1.419 - 1TET H5 30 1.750 3.168 1.282 - 1TET H6 31 1.756 3.103 1.451 - 1TET H7 32 1.822 2.946 1.274 - 1TET H8 33 1.844 2.764 1.122 - 1TET H9 34 1.310 2.671 1.232 - 1TET H10 35 1.096 2.583 1.158 - 1TET H11 36 1.045 2.578 0.916 - 1TET H12 37 1.420 2.785 0.842 - 1TET H13 38 1.113 2.604 0.694 - 1TET H14 39 1.349 2.742 0.583 - 1TET H15 40 1.170 2.893 0.717 - 1TET H16 41 1.017 2.816 0.703 - 1TET H17 42 1.117 2.828 0.556 - 1TET H18 43 1.538 2.461 1.088 - 1TET H19 44 1.572 2.296 0.939 - 2TET C23 45 1.358 2.541 0.579 - 2TET O3 46 1.296 2.437 0.603 - 2TET C24 47 1.491 2.538 0.518 - 2TET C25 48 1.543 2.423 0.465 - 2TET C26 49 1.664 2.424 0.391 - 2TET C27 50 1.736 2.542 0.378 - 2TET C28 51 1.863 2.541 0.306 - 2TET C29 52 1.888 2.615 0.188 - 2TET C30 53 2.014 2.600 0.130 - 2TET C31 54 2.116 2.524 0.182 - 2TET O4 55 2.232 2.518 0.107 - 2TET C32 56 2.322 2.413 0.143 - 2TET C33 57 2.096 2.459 0.302 - 2TET C34 58 1.970 2.471 0.363 - 2TET C35 59 1.782 2.692 0.123 - 2TET C36 60 1.805 2.830 0.104 - 2TET C37 61 1.707 2.909 0.048 - 2TET C38 62 1.582 2.846 0.010 - 2TET C39 63 1.563 2.709 0.019 - 2TET C40 64 1.663 2.635 0.078 - 2TET C41 65 1.427 2.646 -0.016 - 2TET N2 66 1.385 2.697 -0.145 - 2TET C42 67 1.330 2.676 0.105 - 2TET C43 68 1.689 2.660 0.434 - 2TET C44 69 1.571 2.658 0.508 - 2TET H20 70 1.493 2.330 0.490 - 2TET H21 71 1.711 2.331 0.361 - 2TET H22 72 2.035 2.656 0.041 - 2TET H23 73 2.284 2.310 0.149 - 2TET H24 74 2.365 2.441 0.240 - 2TET H25 75 2.407 2.416 0.074 - 2TET H26 76 2.173 2.400 0.349 - 2TET H27 77 1.951 2.428 0.460 - 2TET H28 78 1.896 2.878 0.135 - 2TET H29 79 1.719 3.017 0.040 - 2TET H30 80 1.507 2.917 -0.023 - 2TET H31 81 1.645 2.528 0.073 - 2TET H32 82 1.441 2.538 -0.023 - 2TET H33 83 1.425 2.788 -0.168 - 2TET H34 84 1.233 2.630 0.082 - 2TET H35 85 1.313 2.783 0.121 - 2TET H36 86 1.369 2.632 0.196 - 2TET H37 87 1.740 2.755 0.426 - 2TET H38 88 1.545 2.751 0.556 - 3TET C45 89 1.320 2.625 -0.244 - 3TET O5 90 1.274 2.512 -0.227 - 3TET C46 91 1.311 2.681 -0.385 - 3TET C47 92 1.339 2.819 -0.416 - 3TET C48 93 1.319 2.870 -0.543 - 3TET C49 94 1.294 2.790 -0.650 - 3TET C50 95 1.283 2.846 -0.779 - 3TET C51 96 1.384 2.931 -0.835 - 3TET C52 97 1.351 2.982 -0.964 - 3TET C53 98 1.230 2.957 -1.028 - 3TET O6 99 1.210 3.023 -1.145 - 3TET C54 100 1.077 3.047 -1.198 - 3TET C55 101 1.134 2.878 -0.971 - 3TET C56 102 1.168 2.821 -0.849 - 3TET C57 103 1.512 2.963 -0.781 - 3TET C58 104 1.594 2.871 -0.714 - 3TET C59 105 1.717 2.907 -0.655 - 3TET C60 106 1.763 3.037 -0.661 - 3TET C61 107 1.687 3.132 -0.736 - 3TET C62 108 1.564 3.095 -0.799 - 3TET C63 109 1.745 3.269 -0.742 - 3TET N3 110 1.639 3.366 -0.696 - 3TET C64 111 1.798 3.297 -0.883 - 3TET C65 112 1.262 2.653 -0.626 - 3TET C66 113 1.266 2.608 -0.493 - 3TET H39 114 1.360 2.893 -0.339 - 3TET H40 115 1.337 2.975 -0.560 - 3TET H41 116 1.417 3.045 -1.021 - 3TET H42 117 1.029 2.952 -1.221 - 3TET H43 118 1.086 3.100 -1.293 - 3TET H44 119 1.019 3.109 -1.128 - 3TET H45 120 1.045 2.848 -1.024 - 3TET H46 121 1.090 2.760 -0.803 - 3TET H47 122 1.555 2.770 -0.699 - 3TET H48 123 1.780 2.838 -0.599 - 3TET H49 124 1.851 3.059 -0.600 - 3TET H50 125 1.513 3.168 -0.861 - 3TET H51 126 1.829 3.271 -0.672 - 3TET H52 127 1.563 3.384 -0.763 - 3TET H53 128 1.722 3.285 -0.961 - 3TET H54 129 1.880 3.226 -0.901 - 3TET H55 130 1.831 3.401 -0.885 - 3TET H56 131 1.234 2.588 -0.709 - 3TET H57 132 1.238 2.503 -0.483 - 4TET C67 133 1.631 3.421 -0.570 - 4TET O7 134 1.723 3.408 -0.488 - 4TET C68 135 1.513 3.509 -0.538 - 4TET C69 136 1.536 3.615 -0.451 - 4TET C70 137 1.427 3.703 -0.429 - 4TET C71 138 1.295 3.686 -0.472 - 4TET C72 139 1.183 3.781 -0.445 - 4TET C73 140 1.104 3.837 -0.550 - 4TET C74 141 1.005 3.923 -0.509 - 4TET C75 142 0.980 3.954 -0.376 - 4TET O8 143 0.870 4.036 -0.354 - 4TET C76 144 0.877 4.130 -0.242 - 4TET C77 145 1.060 3.894 -0.273 - 4TET C78 146 1.159 3.803 -0.311 - 4TET C79 147 1.123 3.818 -0.701 - 4TET C80 148 1.009 3.820 -0.785 - 4TET C81 149 1.020 3.812 -0.920 - 4TET C82 150 1.140 3.803 -0.981 - 4TET C83 151 1.257 3.787 -0.910 - 4TET C84 152 1.245 3.800 -0.765 - 4TET C85 153 1.386 3.758 -0.974 - 4TET N4 154 1.427 3.631 -0.918 - 4TET C86 155 1.488 3.869 -0.957 - 4TET C87 156 1.273 3.570 -0.554 - 4TET C88 157 1.385 3.489 -0.592 - 4TET H58 158 1.639 3.629 -0.422 - 4TET H59 159 1.448 3.798 -0.380 - 4TET H60 160 0.945 3.969 -0.586 - 4TET H61 161 0.875 4.083 -0.143 - 4TET H62 162 0.792 4.198 -0.246 - 4TET H63 163 0.967 4.192 -0.244 - 4TET H64 164 1.037 3.912 -0.169 - 4TET H65 165 1.219 3.763 -0.229 - 4TET H66 166 0.906 3.824 -0.754 - 4TET H67 167 0.935 3.825 -0.986 - 4TET H68 168 1.135 3.805 -1.090 - 4TET H69 169 1.335 3.797 -0.705 - 4TET H70 170 1.360 3.739 -1.079 - 4TET H71 171 1.399 3.614 -0.821 - 4TET H72 172 1.536 3.874 -0.858 - 4TET H73 173 1.440 3.967 -0.970 - 4TET H74 174 1.567 3.860 -1.030 - 4TET H75 175 1.171 3.552 -0.586 - 4TET H76 176 1.377 3.405 -0.660 - 5CAP C89 177 1.671 2.075 0.650 - 5CAP O9 178 1.634 2.197 0.726 - 5CAP H77 179 1.593 1.997 0.661 - 5CAP H78 180 1.762 2.025 0.685 - 5CAP H79 181 1.686 2.102 0.546 - 6CAP C90 182 1.451 3.450 -1.345 - 6CAP C91 183 1.444 3.402 -1.204 - 6CAP C92 184 1.566 3.311 -1.180 - 6CAP C93 185 1.324 3.315 -1.197 - 6CAP O10 186 1.440 3.523 -1.121 - 6CAP C94 187 1.446 3.514 -0.985 - 6CAP O11 188 1.454 3.413 -0.913 - 6CAP H80 189 1.354 3.500 -1.364 - 6CAP H81 190 1.460 3.363 -1.410 - 6CAP H82 191 1.531 3.523 -1.356 - 6CAP H83 192 1.583 3.237 -1.258 - 6CAP H84 193 1.554 3.256 -1.086 - 6CAP H85 194 1.654 3.375 -1.181 - 6CAP H86 195 1.324 3.258 -1.104 - 6CAP H87 196 1.238 3.383 -1.202 - 6CAP H88 197 1.322 3.248 -1.283 - 4.32700 4.32700 4.32700 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76000.0 - 197 - 1TET C1 1 1.047 2.066 0.551 - 1TET O1 2 0.946 2.054 0.477 - 1TET C2 3 1.084 2.207 0.591 - 1TET C3 4 1.192 2.239 0.679 - 1TET C4 5 1.214 2.372 0.730 - 1TET C5 6 1.141 2.481 0.686 - 1TET C6 7 1.149 2.616 0.750 - 1TET C7 8 1.189 2.732 0.672 - 1TET C8 9 1.194 2.856 0.730 - 1TET C9 10 1.172 2.876 0.865 - 1TET O2 11 1.157 2.996 0.932 - 1TET C10 12 1.182 3.119 0.859 - 1TET C11 13 1.148 2.764 0.947 - 1TET C12 14 1.135 2.638 0.889 - 1TET C13 15 1.219 2.717 0.524 - 1TET C14 16 1.158 2.804 0.432 - 1TET C15 17 1.188 2.794 0.294 - 1TET C16 18 1.280 2.705 0.252 - 1TET C17 19 1.342 2.615 0.339 - 1TET C18 20 1.317 2.622 0.476 - 1TET C19 21 1.428 2.505 0.284 - 1TET N1 22 1.551 2.567 0.228 - 1TET C20 23 1.355 2.425 0.170 - 1TET C21 24 1.040 2.452 0.592 - 1TET C22 25 1.009 2.318 0.545 - 1TET H1 26 1.262 2.159 0.704 - 1TET H2 27 1.294 2.399 0.798 - 1TET H3 28 1.211 2.944 0.668 - 1TET H4 29 1.191 3.203 0.928 - 1TET H5 30 1.094 3.151 0.801 - 1TET H6 31 1.273 3.124 0.800 - 1TET H7 32 1.129 2.777 1.052 - 1TET H8 33 1.117 2.549 0.948 - 1TET H9 34 1.086 2.878 0.466 - 1TET H10 35 1.137 2.850 0.217 - 1TET H11 36 1.307 2.701 0.148 - 1TET H12 37 1.377 2.557 0.539 - 1TET H13 38 1.451 2.429 0.359 - 1TET H14 39 1.549 2.614 0.138 - 1TET H15 40 1.259 2.398 0.213 - 1TET H16 41 1.414 2.335 0.150 - 1TET H17 42 1.336 2.482 0.079 - 1TET H18 43 0.979 2.527 0.542 - 1TET H19 44 0.932 2.307 0.468 - 2TET C23 45 1.669 2.587 0.299 - 2TET O3 46 1.681 2.545 0.413 - 2TET C24 47 1.783 2.644 0.225 - 2TET C25 48 1.799 2.639 0.085 - 2TET C26 49 1.908 2.695 0.026 - 2TET C27 50 2.002 2.770 0.097 - 2TET C28 51 2.103 2.855 0.040 - 2TET C29 52 2.084 2.945 -0.069 - 2TET C30 53 2.197 3.018 -0.102 - 2TET C31 54 2.322 2.999 -0.055 - 2TET O4 55 2.422 3.073 -0.115 - 2TET C32 56 2.552 3.059 -0.053 - 2TET C33 57 2.343 2.901 0.034 - 2TET C34 58 2.231 2.832 0.083 - 2TET C35 59 1.950 2.974 -0.122 - 2TET C36 60 1.937 3.005 -0.259 - 2TET C37 61 1.814 3.044 -0.314 - 2TET C38 62 1.701 3.055 -0.233 - 2TET C39 63 1.713 3.020 -0.099 - 2TET C40 64 1.836 2.982 -0.043 - 2TET C41 65 1.599 3.035 -0.002 - 2TET N2 66 1.472 2.997 -0.063 - 2TET C42 67 1.592 3.185 0.039 - 2TET C43 68 1.983 2.780 0.234 - 2TET C44 69 1.880 2.710 0.296 - 2TET H20 70 1.724 2.588 0.026 - 2TET H21 71 1.924 2.688 -0.081 - 2TET H22 72 2.191 3.089 -0.184 - 2TET H23 73 2.550 3.067 0.057 - 2TET H24 74 2.623 3.136 -0.083 - 2TET H25 75 2.596 2.965 -0.085 - 2TET H26 76 2.440 2.869 0.072 - 2TET H27 77 2.254 2.759 0.161 - 2TET H28 78 2.021 2.986 -0.326 - 2TET H29 79 1.794 3.060 -0.420 - 2TET H30 80 1.613 3.096 -0.279 - 2TET H31 81 1.837 2.955 0.062 - 2TET H32 82 1.617 2.980 0.091 - 2TET H33 83 1.428 3.062 -0.128 - 2TET H34 84 1.500 3.200 0.097 - 2TET H35 85 1.577 3.248 -0.050 - 2TET H36 86 1.683 3.219 0.090 - 2TET H37 87 2.060 2.835 0.286 - 2TET H38 88 1.870 2.721 0.404 - 3TET C45 89 1.432 2.867 -0.073 - 3TET O5 90 1.500 2.777 -0.017 - 3TET C46 91 1.326 2.834 -0.167 - 3TET C47 92 1.325 2.711 -0.239 - 3TET C48 93 1.220 2.673 -0.310 - 3TET C49 94 1.108 2.760 -0.331 - 3TET C50 95 1.004 2.711 -0.430 - 3TET C51 96 0.998 2.753 -0.563 - 3TET C52 97 0.902 2.694 -0.647 - 3TET C53 98 0.813 2.590 -0.598 - 3TET O6 99 0.726 2.541 -0.696 - 3TET C54 100 0.686 2.406 -0.679 - 3TET C55 101 0.816 2.551 -0.462 - 3TET C56 102 0.917 2.610 -0.377 - 3TET C57 103 1.085 2.870 -0.609 - 3TET C58 104 1.022 2.976 -0.675 - 3TET C59 105 1.081 3.094 -0.693 - 3TET C60 106 1.207 3.123 -0.648 - 3TET C61 107 1.276 3.022 -0.580 - 3TET C62 108 1.215 2.896 -0.569 - 3TET C63 109 1.414 3.048 -0.528 - 3TET N3 110 1.444 3.188 -0.494 - 3TET C64 111 1.527 2.998 -0.621 - 3TET C65 112 1.108 2.887 -0.264 - 3TET C66 113 1.217 2.921 -0.183 - 3TET H39 114 1.406 2.641 -0.219 - 3TET H40 115 1.205 2.579 -0.363 - 3TET H41 116 0.881 2.729 -0.747 - 3TET H42 117 0.771 2.339 -0.690 - 3TET H43 118 0.614 2.382 -0.756 - 3TET H44 119 0.636 2.392 -0.582 - 3TET H45 120 0.745 2.476 -0.426 - 3TET H46 121 0.921 2.585 -0.272 - 3TET H47 122 0.924 2.964 -0.719 - 3TET H48 123 1.029 3.169 -0.753 - 3TET H49 124 1.254 3.220 -0.660 - 3TET H50 125 1.274 2.817 -0.523 - 3TET H51 126 1.420 2.991 -0.433 - 3TET H52 127 1.480 3.257 -0.561 - 3TET H53 128 1.499 2.899 -0.660 - 3TET H54 129 1.622 2.992 -0.567 - 3TET H55 130 1.534 3.065 -0.707 - 3TET H56 131 1.019 2.949 -0.262 - 3TET H57 132 1.210 3.002 -0.110 - 4TET C67 133 1.406 3.251 -0.374 - 4TET O7 134 1.372 3.183 -0.282 - 4TET C68 135 1.388 3.394 -0.361 - 4TET C69 136 1.386 3.452 -0.232 - 4TET C70 137 1.380 3.587 -0.218 - 4TET C71 138 1.365 3.673 -0.329 - 4TET C72 139 1.350 3.820 -0.313 - 4TET C73 140 1.417 3.913 -0.403 - 4TET C74 141 1.385 4.050 -0.385 - 4TET C75 142 1.304 4.098 -0.277 - 4TET O8 143 1.270 4.232 -0.282 - 4TET C76 144 1.206 4.296 -0.169 - 4TET C77 145 1.252 4.008 -0.183 - 4TET C78 146 1.270 3.867 -0.207 - 4TET C79 147 1.506 3.882 -0.511 - 4TET C80 148 1.501 3.940 -0.636 - 4TET C81 149 1.585 3.898 -0.739 - 4TET C82 150 1.675 3.788 -0.718 - 4TET C83 151 1.687 3.735 -0.589 - 4TET C84 152 1.607 3.785 -0.484 - 4TET C85 153 1.802 3.646 -0.560 - 4TET N4 154 1.749 3.514 -0.538 - 4TET C86 155 1.885 3.694 -0.436 - 4TET C87 156 1.358 3.610 -0.456 - 4TET C88 157 1.381 3.477 -0.470 - 4TET H58 158 1.399 3.389 -0.145 - 4TET H59 159 1.379 3.633 -0.120 - 4TET H60 160 1.414 4.125 -0.457 - 4TET H61 161 1.184 4.402 -0.188 - 4TET H62 162 1.275 4.291 -0.084 - 4TET H63 163 1.112 4.244 -0.152 - 4TET H64 164 1.197 4.039 -0.096 - 4TET H65 165 1.216 3.790 -0.152 - 4TET H66 166 1.432 4.016 -0.672 - 4TET H67 167 1.583 3.951 -0.833 - 4TET H68 168 1.737 3.756 -0.801 - 4TET H69 169 1.622 3.736 -0.388 - 4TET H70 170 1.871 3.652 -0.644 - 4TET H71 171 1.679 3.494 -0.466 - 4TET H72 172 1.974 3.633 -0.417 - 4TET H73 173 1.825 3.696 -0.345 - 4TET H74 174 1.923 3.795 -0.450 - 4TET H75 175 1.335 3.673 -0.543 - 4TET H76 176 1.393 3.441 -0.572 - 5CAP C89 177 1.074 1.837 0.571 - 5CAP O9 178 1.116 1.970 0.608 - 5CAP H77 179 0.989 1.803 0.631 - 5CAP H78 180 1.162 1.775 0.589 - 5CAP H79 181 1.052 1.829 0.465 - 6CAP C90 182 1.827 3.159 -0.779 - 6CAP C91 183 1.920 3.280 -0.759 - 6CAP C92 184 1.978 3.322 -0.892 - 6CAP C93 185 2.038 3.242 -0.673 - 6CAP O10 186 1.858 3.403 -0.715 - 6CAP C94 187 1.773 3.403 -0.608 - 6CAP O11 188 1.725 3.301 -0.564 - 6CAP H80 189 1.823 3.105 -0.683 - 6CAP H81 190 1.863 3.096 -0.860 - 6CAP H82 191 1.728 3.198 -0.802 - 6CAP H83 192 2.070 3.379 -0.878 - 6CAP H84 193 1.905 3.386 -0.943 - 6CAP H85 194 2.004 3.239 -0.957 - 6CAP H86 195 2.113 3.321 -0.664 - 6CAP H87 196 2.010 3.209 -0.573 - 6CAP H88 197 2.086 3.158 -0.722 - 4.33170 4.33170 4.33170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78000.0 - 197 - 1TET C1 1 2.184 2.838 1.201 - 1TET O1 2 2.272 2.760 1.163 - 1TET C2 3 2.052 2.776 1.239 - 1TET C3 4 1.944 2.862 1.271 - 1TET C4 5 1.827 2.804 1.304 - 1TET C5 6 1.802 2.666 1.308 - 1TET C6 7 1.668 2.614 1.347 - 1TET C7 8 1.588 2.531 1.265 - 1TET C8 9 1.457 2.489 1.306 - 1TET C9 10 1.403 2.542 1.424 - 1TET O2 11 1.272 2.511 1.453 - 1TET C10 12 1.230 2.495 1.591 - 1TET C11 13 1.483 2.628 1.502 - 1TET C12 14 1.614 2.659 1.469 - 1TET C13 15 1.616 2.497 1.127 - 1TET C14 16 1.596 2.367 1.087 - 1TET C15 17 1.626 2.326 0.960 - 1TET C16 18 1.661 2.421 0.855 - 1TET C17 19 1.666 2.557 0.894 - 1TET C18 20 1.654 2.595 1.028 - 1TET C19 21 1.682 2.667 0.791 - 1TET N1 22 1.609 2.642 0.669 - 1TET C20 23 1.830 2.682 0.759 - 1TET C21 24 1.910 2.584 1.267 - 1TET C22 25 2.035 2.639 1.235 - 1TET H1 26 1.963 2.968 1.276 - 1TET H2 27 1.740 2.862 1.335 - 1TET H3 28 1.395 2.419 1.250 - 1TET H4 29 1.121 2.480 1.595 - 1TET H5 30 1.254 2.587 1.647 - 1TET H6 31 1.275 2.411 1.643 - 1TET H7 32 1.452 2.666 1.599 - 1TET H8 33 1.669 2.717 1.541 - 1TET H9 34 1.574 2.290 1.161 - 1TET H10 35 1.612 2.222 0.930 - 1TET H11 36 1.671 2.393 0.751 - 1TET H12 37 1.641 2.694 1.071 - 1TET H13 38 1.643 2.756 0.841 - 1TET H14 39 1.553 2.556 0.668 - 1TET H15 40 1.890 2.697 0.850 - 1TET H16 41 1.851 2.772 0.698 - 1TET H17 42 1.869 2.598 0.701 - 1TET H18 43 1.896 2.477 1.269 - 1TET H19 44 2.112 2.570 1.205 - 2TET C23 45 1.572 2.741 0.580 - 2TET O3 46 1.635 2.848 0.591 - 2TET C24 47 1.463 2.720 0.474 - 2TET C25 48 1.424 2.825 0.392 - 2TET C26 49 1.320 2.806 0.305 - 2TET C27 50 1.259 2.685 0.278 - 2TET C28 51 1.150 2.664 0.186 - 2TET C29 52 1.145 2.700 0.046 - 2TET C30 53 1.034 2.664 -0.036 - 2TET C31 54 0.931 2.582 0.016 - 2TET O4 55 0.823 2.525 -0.046 - 2TET C32 56 0.791 2.568 -0.182 - 2TET C33 57 0.942 2.545 0.147 - 2TET C34 58 1.036 2.590 0.232 - 2TET C35 59 1.254 2.769 -0.026 - 2TET C36 60 1.384 2.710 -0.016 - 2TET C37 61 1.500 2.778 -0.064 - 2TET C38 62 1.484 2.901 -0.125 - 2TET C39 63 1.351 2.958 -0.146 - 2TET C40 64 1.240 2.890 -0.098 - 2TET C41 65 1.329 3.094 -0.213 - 2TET N2 66 1.320 3.066 -0.359 - 2TET C42 67 1.439 3.196 -0.192 - 2TET C43 68 1.300 2.576 0.357 - 2TET C44 69 1.402 2.595 0.454 - 2TET H20 70 1.468 2.922 0.411 - 2TET H21 71 1.272 2.887 0.252 - 2TET H22 72 1.028 2.685 -0.142 - 2TET H23 73 0.696 2.522 -0.211 - 2TET H24 74 0.860 2.530 -0.257 - 2TET H25 75 0.787 2.676 -0.192 - 2TET H26 76 0.865 2.479 0.187 - 2TET H27 77 1.033 2.549 0.333 - 2TET H28 78 1.399 2.616 0.036 - 2TET H29 79 1.598 2.738 -0.040 - 2TET H30 80 1.575 2.953 -0.152 - 2TET H31 81 1.139 2.927 -0.112 - 2TET H32 82 1.240 3.144 -0.175 - 2TET H33 83 1.358 2.977 -0.390 - 2TET H34 84 1.521 3.161 -0.254 - 2TET H35 85 1.465 3.206 -0.086 - 2TET H36 86 1.406 3.289 -0.237 - 2TET H37 87 1.257 2.479 0.337 - 2TET H38 88 1.440 2.508 0.504 - 3TET C45 89 1.256 3.142 -0.452 - 3TET O5 90 1.220 3.248 -0.417 - 3TET C46 91 1.235 3.087 -0.585 - 3TET C47 92 1.290 2.958 -0.621 - 3TET C48 93 1.277 2.909 -0.755 - 3TET C49 94 1.200 2.982 -0.847 - 3TET C50 95 1.182 2.926 -0.987 - 3TET C51 96 1.284 2.854 -1.060 - 3TET C52 97 1.252 2.792 -1.179 - 3TET C53 98 1.130 2.819 -1.246 - 3TET O6 99 1.123 2.745 -1.362 - 3TET C54 100 1.026 2.801 -1.456 - 3TET C55 101 1.033 2.894 -1.187 - 3TET C56 102 1.058 2.944 -1.057 - 3TET C57 103 1.418 2.834 -1.015 - 3TET C58 104 1.459 2.706 -0.995 - 3TET C59 105 1.590 2.686 -0.948 - 3TET C60 106 1.677 2.788 -0.922 - 3TET C61 107 1.638 2.920 -0.946 - 3TET C62 108 1.506 2.941 -0.994 - 3TET C63 109 1.736 3.031 -0.919 - 3TET N3 110 1.687 3.127 -0.820 - 3TET C64 111 1.761 3.106 -1.052 - 3TET C65 112 1.140 3.101 -0.811 - 3TET C66 113 1.155 3.154 -0.681 - 3TET H39 114 1.351 2.901 -0.551 - 3TET H40 115 1.314 2.811 -0.782 - 3TET H41 116 1.325 2.733 -1.234 - 3TET H42 117 0.924 2.809 -1.415 - 3TET H43 118 1.028 2.739 -1.545 - 3TET H44 119 1.054 2.903 -1.482 - 3TET H45 120 0.933 2.906 -1.227 - 3TET H46 121 0.981 2.992 -0.998 - 3TET H47 122 1.395 2.618 -1.003 - 3TET H48 123 1.621 2.583 -0.933 - 3TET H49 124 1.778 2.772 -0.885 - 3TET H50 125 1.457 3.038 -0.986 - 3TET H51 126 1.821 2.978 -0.878 - 3TET H52 127 1.614 3.192 -0.851 - 3TET H53 128 1.662 3.138 -1.084 - 3TET H54 129 1.808 3.037 -1.122 - 3TET H55 130 1.826 3.191 -1.030 - 3TET H56 131 1.092 3.164 -0.885 - 3TET H57 132 1.103 3.246 -0.660 - 4TET C67 133 1.745 3.153 -0.691 - 4TET O7 134 1.848 3.096 -0.655 - 4TET C68 135 1.692 3.264 -0.614 - 4TET C69 136 1.770 3.333 -0.517 - 4TET C70 137 1.712 3.415 -0.422 - 4TET C71 138 1.574 3.452 -0.435 - 4TET C72 139 1.522 3.560 -0.346 - 4TET C73 140 1.441 3.658 -0.395 - 4TET C74 141 1.397 3.759 -0.306 - 4TET C75 142 1.413 3.753 -0.166 - 4TET O8 143 1.353 3.850 -0.088 - 4TET C76 144 1.411 3.881 0.039 - 4TET C77 145 1.470 3.633 -0.120 - 4TET C78 146 1.530 3.544 -0.209 - 4TET C79 147 1.419 3.693 -0.539 - 4TET C80 148 1.294 3.743 -0.573 - 4TET C81 149 1.270 3.783 -0.701 - 4TET C82 150 1.367 3.786 -0.801 - 4TET C83 151 1.496 3.749 -0.773 - 4TET C84 152 1.521 3.700 -0.639 - 4TET C85 153 1.590 3.753 -0.886 - 4TET N4 154 1.647 3.618 -0.898 - 4TET C86 155 1.697 3.866 -0.852 - 4TET C87 156 1.496 3.392 -0.538 - 4TET C88 157 1.549 3.296 -0.616 - 4TET H58 158 1.877 3.312 -0.507 - 4TET H59 159 1.773 3.469 -0.350 - 4TET H60 160 1.355 3.849 -0.349 - 4TET H61 161 1.518 3.907 0.035 - 4TET H62 162 1.403 3.800 0.112 - 4TET H63 163 1.349 3.959 0.086 - 4TET H64 164 1.473 3.614 -0.013 - 4TET H65 165 1.575 3.453 -0.171 - 4TET H66 166 1.210 3.752 -0.505 - 4TET H67 167 1.174 3.829 -0.722 - 4TET H68 168 1.342 3.836 -0.895 - 4TET H69 169 1.620 3.665 -0.614 - 4TET H70 170 1.544 3.780 -0.981 - 4TET H71 171 1.704 3.584 -0.820 - 4TET H72 172 1.759 3.882 -0.941 - 4TET H73 173 1.760 3.836 -0.769 - 4TET H74 174 1.649 3.962 -0.836 - 4TET H75 175 1.392 3.420 -0.554 - 4TET H76 176 1.480 3.245 -0.682 - 5CAP C89 177 2.321 3.026 1.167 - 5CAP O9 178 2.190 2.969 1.205 - 5CAP H77 179 2.321 3.129 1.203 - 5CAP H78 180 2.329 3.025 1.058 - 5CAP H79 181 2.404 2.972 1.214 - 6CAP C90 182 1.386 3.317 -1.091 - 6CAP C91 183 1.436 3.452 -1.144 - 6CAP C92 184 1.320 3.527 -1.218 - 6CAP C93 185 1.543 3.427 -1.252 - 6CAP O10 186 1.477 3.546 -1.043 - 6CAP C94 187 1.587 3.526 -0.971 - 6CAP O11 188 1.645 3.418 -0.960 - 6CAP H80 189 1.336 3.317 -0.994 - 6CAP H81 190 1.475 3.252 -1.082 - 6CAP H82 191 1.317 3.265 -1.158 - 6CAP H83 192 1.229 3.525 -1.155 - 6CAP H84 193 1.302 3.475 -1.312 - 6CAP H85 194 1.346 3.631 -1.239 - 6CAP H86 195 1.497 3.382 -1.341 - 6CAP H87 196 1.595 3.518 -1.285 - 6CAP H88 197 1.617 3.355 -1.218 - 4.33881 4.33881 4.33881 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96000.0 - 197 - 1TET C1 1 1.536 3.143 1.227 - 1TET O1 2 1.473 3.248 1.215 - 1TET C2 3 1.477 3.018 1.171 - 1TET C3 4 1.345 3.034 1.112 - 1TET C4 5 1.286 2.919 1.054 - 1TET C5 6 1.344 2.797 1.062 - 1TET C6 7 1.292 2.674 0.990 - 1TET C7 8 1.259 2.671 0.852 - 1TET C8 9 1.195 2.560 0.794 - 1TET C9 10 1.158 2.458 0.876 - 1TET O2 11 1.090 2.351 0.816 - 1TET C10 12 0.962 2.307 0.866 - 1TET C11 13 1.181 2.457 1.015 - 1TET C12 14 1.246 2.574 1.072 - 1TET C13 15 1.297 2.784 0.759 - 1TET C14 16 1.203 2.857 0.683 - 1TET C15 17 1.235 2.969 0.614 - 1TET C16 18 1.370 3.014 0.613 - 1TET C17 19 1.469 2.936 0.676 - 1TET C18 20 1.432 2.818 0.746 - 1TET C19 21 1.620 2.974 0.662 - 1TET N1 22 1.689 2.893 0.564 - 1TET C20 23 1.695 2.960 0.798 - 1TET C21 24 1.467 2.775 1.132 - 1TET C22 25 1.535 2.890 1.182 - 1TET H1 26 1.294 3.129 1.115 - 1TET H2 27 1.191 2.921 1.000 - 1TET H3 28 1.166 2.554 0.689 - 1TET H4 29 0.969 2.289 0.975 - 1TET H5 30 0.940 2.215 0.812 - 1TET H6 31 0.885 2.381 0.844 - 1TET H7 32 1.148 2.379 1.081 - 1TET H8 33 1.266 2.579 1.178 - 1TET H9 34 1.097 2.837 0.686 - 1TET H10 35 1.165 3.038 0.566 - 1TET H11 36 1.395 3.105 0.560 - 1TET H12 37 1.507 2.763 0.801 - 1TET H13 38 1.628 3.078 0.631 - 1TET H14 39 1.652 2.800 0.544 - 1TET H15 40 1.717 2.855 0.823 - 1TET H16 41 1.639 3.009 0.879 - 1TET H17 42 1.794 3.005 0.789 - 1TET H18 43 1.512 2.677 1.143 - 1TET H19 44 1.627 2.881 1.239 - 2TET C23 45 1.787 2.930 0.472 - 2TET O3 46 1.838 3.043 0.482 - 2TET C24 47 1.833 2.841 0.368 - 2TET C25 48 1.894 2.893 0.250 - 2TET C26 49 1.957 2.811 0.158 - 2TET C27 50 1.948 2.669 0.160 - 2TET C28 51 2.013 2.571 0.070 - 2TET C29 52 2.002 2.580 -0.070 - 2TET C30 53 2.067 2.480 -0.147 - 2TET C31 54 2.123 2.366 -0.090 - 2TET O4 55 2.172 2.274 -0.183 - 2TET C32 56 2.234 2.161 -0.137 - 2TET C33 57 2.132 2.358 0.053 - 2TET C34 58 2.082 2.461 0.129 - 2TET C35 59 1.935 2.693 -0.143 - 2TET C36 60 2.012 2.763 -0.235 - 2TET C37 61 1.957 2.874 -0.309 - 2TET C38 62 1.835 2.922 -0.271 - 2TET C39 63 1.767 2.864 -0.165 - 2TET C40 64 1.810 2.741 -0.107 - 2TET C41 65 1.638 2.924 -0.124 - 2TET N2 66 1.545 2.908 -0.241 - 2TET C42 67 1.652 3.073 -0.081 - 2TET C43 68 1.863 2.615 0.266 - 2TET C44 69 1.819 2.700 0.374 - 2TET H20 70 1.909 2.998 0.231 - 2TET H21 71 2.013 2.855 0.077 - 2TET H22 72 2.080 2.490 -0.253 - 2TET H23 73 2.324 2.187 -0.080 - 2TET H24 74 2.257 2.104 -0.227 - 2TET H25 75 2.169 2.106 -0.068 - 2TET H26 76 2.167 2.274 0.111 - 2TET H27 77 2.083 2.449 0.237 - 2TET H28 78 2.116 2.736 -0.255 - 2TET H29 79 2.007 2.923 -0.393 - 2TET H30 80 1.795 3.009 -0.322 - 2TET H31 81 1.751 2.688 -0.033 - 2TET H32 82 1.599 2.862 -0.044 - 2TET H33 83 1.592 2.921 -0.331 - 2TET H34 84 1.567 3.097 -0.017 - 2TET H35 85 1.649 3.137 -0.169 - 2TET H36 86 1.745 3.092 -0.026 - 2TET H37 87 1.843 2.508 0.271 - 2TET H38 88 1.766 2.651 0.454 - 3TET C45 89 1.409 2.917 -0.236 - 3TET O5 90 1.347 2.953 -0.138 - 3TET C46 91 1.331 2.906 -0.366 - 3TET C47 92 1.349 2.790 -0.451 - 3TET C48 93 1.263 2.777 -0.560 - 3TET C49 94 1.164 2.869 -0.585 - 3TET C50 95 1.073 2.854 -0.701 - 3TET C51 96 1.119 2.821 -0.832 - 3TET C52 97 1.025 2.801 -0.930 - 3TET C53 98 0.885 2.806 -0.906 - 3TET O6 99 0.812 2.771 -1.014 - 3TET C54 100 0.695 2.693 -0.986 - 3TET C55 101 0.843 2.850 -0.785 - 3TET C56 102 0.936 2.868 -0.683 - 3TET C57 103 1.269 2.802 -0.862 - 3TET C58 104 1.312 2.683 -0.914 - 3TET C59 105 1.449 2.672 -0.947 - 3TET C60 106 1.538 2.773 -0.921 - 3TET C61 107 1.496 2.896 -0.864 - 3TET C62 108 1.357 2.911 -0.841 - 3TET C63 109 1.602 2.993 -0.833 - 3TET N3 110 1.558 3.104 -0.748 - 3TET C64 111 1.656 3.056 -0.960 - 3TET C65 112 1.143 2.976 -0.498 - 3TET C66 113 1.227 2.995 -0.390 - 3TET H39 114 1.424 2.714 -0.432 - 3TET H40 115 1.268 2.685 -0.619 - 3TET H41 116 1.059 2.771 -1.030 - 3TET H42 117 0.682 2.626 -1.072 - 3TET H43 118 0.612 2.763 -0.979 - 3TET H44 119 0.700 2.639 -0.891 - 3TET H45 120 0.737 2.864 -0.765 - 3TET H46 121 0.904 2.887 -0.581 - 3TET H47 122 1.242 2.601 -0.931 - 3TET H48 123 1.491 2.584 -0.995 - 3TET H49 124 1.645 2.759 -0.937 - 3TET H50 125 1.326 3.008 -0.805 - 3TET H51 126 1.692 2.944 -0.795 - 3TET H52 127 1.499 3.178 -0.784 - 3TET H53 128 1.731 3.132 -0.933 - 3TET H54 129 1.575 3.106 -1.014 - 3TET H55 130 1.703 2.977 -1.020 - 3TET H56 131 1.069 3.051 -0.528 - 3TET H57 132 1.226 3.086 -0.332 - 4TET C67 133 1.582 3.101 -0.610 - 4TET O7 134 1.641 3.007 -0.548 - 4TET C68 135 1.534 3.215 -0.528 - 4TET C69 136 1.612 3.273 -0.425 - 4TET C70 137 1.562 3.367 -0.336 - 4TET C71 138 1.427 3.405 -0.340 - 4TET C72 139 1.373 3.494 -0.237 - 4TET C73 140 1.283 3.603 -0.266 - 4TET C74 141 1.237 3.684 -0.165 - 4TET C75 142 1.279 3.665 -0.040 - 4TET O8 143 1.230 3.743 0.057 - 4TET C76 144 1.316 3.853 0.095 - 4TET C77 145 1.366 3.559 -0.008 - 4TET C78 146 1.409 3.477 -0.108 - 4TET C79 147 1.242 3.640 -0.410 - 4TET C80 148 1.110 3.672 -0.430 - 4TET C81 149 1.064 3.709 -0.557 - 4TET C82 150 1.151 3.713 -0.665 - 4TET C83 151 1.287 3.678 -0.646 - 4TET C84 152 1.330 3.643 -0.516 - 4TET C85 153 1.379 3.669 -0.767 - 4TET N4 154 1.419 3.531 -0.782 - 4TET C86 155 1.505 3.752 -0.736 - 4TET C87 156 1.350 3.354 -0.448 - 4TET C88 157 1.401 3.261 -0.537 - 4TET H58 158 1.716 3.241 -0.416 - 4TET H59 159 1.625 3.417 -0.263 - 4TET H60 160 1.176 3.771 -0.184 - 4TET H61 161 1.277 3.915 0.176 - 4TET H62 162 1.327 3.917 0.007 - 4TET H63 163 1.411 3.807 0.123 - 4TET H64 164 1.411 3.549 0.091 - 4TET H65 165 1.473 3.393 -0.081 - 4TET H66 166 1.039 3.658 -0.348 - 4TET H67 167 0.959 3.732 -0.574 - 4TET H68 168 1.113 3.750 -0.759 - 4TET H69 169 1.434 3.615 -0.503 - 4TET H70 170 1.332 3.702 -0.859 - 4TET H71 171 1.456 3.481 -0.701 - 4TET H72 172 1.569 3.695 -0.668 - 4TET H73 173 1.469 3.846 -0.693 - 4TET H74 174 1.559 3.784 -0.825 - 4TET H75 175 1.247 3.382 -0.471 - 4TET H76 176 1.333 3.220 -0.610 - 5CAP C89 177 1.699 3.246 1.362 - 5CAP O9 178 1.661 3.136 1.283 - 5CAP H77 179 1.616 3.300 1.409 - 5CAP H78 180 1.744 3.325 1.303 - 5CAP H79 181 1.761 3.216 1.448 - 6CAP C90 182 1.597 3.434 -1.160 - 6CAP C91 183 1.456 3.480 -1.139 - 6CAP C92 184 1.352 3.366 -1.169 - 6CAP C93 185 1.423 3.604 -1.228 - 6CAP O10 186 1.454 3.541 -1.009 - 6CAP C94 187 1.451 3.467 -0.894 - 6CAP O11 188 1.478 3.351 -0.882 - 6CAP H80 189 1.627 3.348 -1.101 - 6CAP H81 190 1.665 3.512 -1.126 - 6CAP H82 191 1.613 3.415 -1.266 - 6CAP H83 192 1.254 3.409 -1.149 - 6CAP H84 193 1.362 3.282 -1.099 - 6CAP H85 194 1.350 3.323 -1.269 - 6CAP H86 195 1.492 3.682 -1.197 - 6CAP H87 196 1.436 3.587 -1.335 - 6CAP H88 197 1.324 3.649 -1.215 - 4.33481 4.33481 4.33481 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100000.0 - 197 - 1TET C1 1 0.676 3.205 0.180 - 1TET O1 2 0.687 3.311 0.237 - 1TET C2 3 0.742 3.087 0.240 - 1TET C3 4 0.758 2.961 0.176 - 1TET C4 5 0.820 2.851 0.235 - 1TET C5 6 0.877 2.867 0.360 - 1TET C6 7 0.939 2.743 0.427 - 1TET C7 8 1.077 2.747 0.477 - 1TET C8 9 1.131 2.627 0.534 - 1TET C9 10 1.060 2.510 0.545 - 1TET O2 11 1.123 2.399 0.598 - 1TET C10 12 1.054 2.277 0.622 - 1TET C11 13 0.928 2.514 0.504 - 1TET C12 14 0.872 2.625 0.434 - 1TET C13 15 1.151 2.871 0.475 - 1TET C14 16 1.215 2.925 0.590 - 1TET C15 17 1.295 3.037 0.575 - 1TET C16 18 1.323 3.090 0.455 - 1TET C17 19 1.256 3.046 0.346 - 1TET C18 20 1.175 2.935 0.353 - 1TET C19 21 1.292 3.094 0.205 - 1TET N1 22 1.425 3.052 0.168 - 1TET C20 23 1.290 3.242 0.191 - 1TET C21 24 0.866 2.991 0.427 - 1TET C22 25 0.795 3.096 0.371 - 1TET H1 26 0.714 2.945 0.078 - 1TET H2 27 0.815 2.756 0.182 - 1TET H3 28 1.236 2.623 0.563 - 1TET H4 29 1.009 2.238 0.531 - 1TET H5 30 0.980 2.295 0.701 - 1TET H6 31 1.120 2.204 0.672 - 1TET H7 32 0.872 2.422 0.516 - 1TET H8 33 0.767 2.621 0.404 - 1TET H9 34 1.187 2.887 0.689 - 1TET H10 35 1.336 3.088 0.661 - 1TET H11 36 1.401 3.164 0.445 - 1TET H12 37 1.132 2.893 0.263 - 1TET H13 38 1.215 3.051 0.140 - 1TET H14 39 1.495 3.059 0.242 - 1TET H15 40 1.312 3.274 0.089 - 1TET H16 41 1.358 3.294 0.259 - 1TET H17 42 1.190 3.281 0.210 - 1TET H18 43 0.913 2.994 0.525 - 1TET H19 44 0.786 3.191 0.423 - 2TET C23 45 1.463 2.966 0.069 - 2TET O3 46 1.376 2.943 -0.018 - 2TET C24 47 1.593 2.905 0.055 - 2TET C25 48 1.615 2.777 0.002 - 2TET C26 49 1.740 2.720 0.000 - 2TET C27 50 1.860 2.787 0.046 - 2TET C28 51 1.994 2.726 0.054 - 2TET C29 52 2.116 2.793 0.011 - 2TET C30 53 2.242 2.731 0.020 - 2TET C31 54 2.254 2.606 0.071 - 2TET O4 55 2.379 2.549 0.058 - 2TET C32 56 2.397 2.414 0.098 - 2TET C33 57 2.141 2.544 0.119 - 2TET C34 58 2.011 2.600 0.114 - 2TET C35 59 2.114 2.921 -0.052 - 2TET C36 60 2.179 3.021 0.019 - 2TET C37 61 2.166 3.151 -0.026 - 2TET C38 62 2.094 3.181 -0.145 - 2TET C39 63 2.026 3.082 -0.213 - 2TET C40 64 2.039 2.949 -0.169 - 2TET C41 65 1.950 3.113 -0.336 - 2TET N2 66 1.832 3.027 -0.349 - 2TET C42 67 2.035 3.104 -0.460 - 2TET C43 68 1.833 2.917 0.091 - 2TET C44 69 1.706 2.970 0.100 - 2TET H20 70 1.527 2.722 -0.027 - 2TET H21 71 1.749 2.619 -0.040 - 2TET H22 72 2.330 2.782 -0.015 - 2TET H23 73 2.320 2.354 0.047 - 2TET H24 74 2.384 2.404 0.206 - 2TET H25 75 2.495 2.378 0.064 - 2TET H26 76 2.155 2.445 0.162 - 2TET H27 77 1.929 2.541 0.152 - 2TET H28 78 2.227 2.994 0.113 - 2TET H29 79 2.219 3.225 0.034 - 2TET H30 80 2.094 3.283 -0.181 - 2TET H31 81 1.984 2.869 -0.217 - 2TET H32 82 1.911 3.215 -0.321 - 2TET H33 83 1.846 2.933 -0.312 - 2TET H34 84 2.068 3.002 -0.482 - 2TET H35 85 2.121 3.170 -0.449 - 2TET H36 86 1.971 3.133 -0.544 - 2TET H37 87 1.918 2.975 0.129 - 2TET H38 88 1.693 3.067 0.146 - 3TET C45 89 1.722 3.039 -0.433 - 3TET O5 90 1.715 3.137 -0.505 - 3TET C46 91 1.621 2.927 -0.417 - 3TET C47 92 1.632 2.817 -0.332 - 3TET C48 93 1.532 2.711 -0.332 - 3TET C49 94 1.412 2.722 -0.404 - 3TET C50 95 1.315 2.608 -0.416 - 3TET C51 96 1.176 2.628 -0.426 - 3TET C52 97 1.084 2.522 -0.422 - 3TET C53 98 1.138 2.395 -0.429 - 3TET O6 99 1.065 2.279 -0.427 - 3TET C54 100 0.920 2.291 -0.404 - 3TET C55 101 1.273 2.370 -0.424 - 3TET C56 102 1.361 2.479 -0.414 - 3TET C57 103 1.117 2.761 -0.430 - 3TET C58 104 1.041 2.802 -0.539 - 3TET C59 105 0.988 2.934 -0.540 - 3TET C60 106 1.007 3.020 -0.427 - 3TET C61 107 1.078 2.972 -0.318 - 3TET C62 108 1.132 2.848 -0.322 - 3TET C63 109 1.091 3.071 -0.203 - 3TET N3 110 1.228 3.114 -0.189 - 3TET C64 111 1.031 3.007 -0.076 - 3TET C65 112 1.403 2.832 -0.486 - 3TET C66 113 1.504 2.932 -0.494 - 3TET H39 114 1.721 2.803 -0.272 - 3TET H40 115 1.550 2.635 -0.257 - 3TET H41 116 0.977 2.542 -0.425 - 3TET H42 117 0.863 2.199 -0.400 - 3TET H43 118 0.883 2.351 -0.487 - 3TET H44 119 0.913 2.357 -0.316 - 3TET H45 120 1.319 2.273 -0.415 - 3TET H46 121 1.468 2.462 -0.410 - 3TET H47 122 1.022 2.738 -0.625 - 3TET H48 123 0.926 2.968 -0.622 - 3TET H49 124 0.963 3.119 -0.426 - 3TET H50 125 1.188 2.811 -0.238 - 3TET H51 126 1.031 3.161 -0.218 - 3TET H52 127 1.296 3.043 -0.161 - 3TET H53 128 1.084 2.914 -0.047 - 3TET H54 129 0.925 2.982 -0.076 - 3TET H55 130 1.050 3.082 0.001 - 3TET H56 131 1.309 2.853 -0.537 - 3TET H57 132 1.489 3.016 -0.562 - 4TET C67 133 1.274 3.239 -0.222 - 4TET O7 134 1.197 3.317 -0.279 - 4TET C68 135 1.413 3.287 -0.189 - 4TET C69 136 1.521 3.205 -0.166 - 4TET C70 137 1.652 3.251 -0.133 - 4TET C71 138 1.674 3.388 -0.114 - 4TET C72 139 1.809 3.430 -0.071 - 4TET C73 140 1.877 3.536 -0.139 - 4TET C74 141 2.003 3.574 -0.086 - 4TET C75 142 2.057 3.507 0.027 - 4TET O8 143 2.183 3.536 0.083 - 4TET C76 144 2.276 3.634 0.017 - 4TET C77 145 1.991 3.403 0.089 - 4TET C78 146 1.864 3.361 0.040 - 4TET C79 147 1.828 3.600 -0.261 - 4TET C80 148 1.807 3.736 -0.269 - 4TET C81 149 1.753 3.795 -0.378 - 4TET C82 150 1.722 3.714 -0.495 - 4TET C83 151 1.739 3.576 -0.487 - 4TET C84 152 1.787 3.521 -0.369 - 4TET C85 153 1.717 3.495 -0.612 - 4TET N4 154 1.604 3.396 -0.591 - 4TET C86 155 1.836 3.413 -0.652 - 4TET C87 156 1.571 3.476 -0.144 - 4TET C88 157 1.443 3.422 -0.179 - 4TET H58 158 1.507 3.098 -0.175 - 4TET H59 159 1.733 3.182 -0.114 - 4TET H60 160 2.057 3.656 -0.133 - 4TET H61 161 2.276 3.617 -0.091 - 4TET H62 162 2.376 3.617 0.056 - 4TET H63 163 2.251 3.738 0.041 - 4TET H64 164 2.024 3.354 0.181 - 4TET H65 165 1.812 3.286 0.099 - 4TET H66 166 1.828 3.794 -0.180 - 4TET H67 167 1.719 3.898 -0.375 - 4TET H68 168 1.680 3.752 -0.588 - 4TET H69 169 1.808 3.414 -0.363 - 4TET H70 170 1.691 3.563 -0.694 - 4TET H71 171 1.631 3.299 -0.574 - 4TET H72 172 1.927 3.473 -0.644 - 4TET H73 173 1.824 3.380 -0.755 - 4TET H74 174 1.847 3.314 -0.607 - 4TET H75 175 1.584 3.584 -0.136 - 4TET H76 176 1.367 3.497 -0.196 - 5CAP C89 177 0.534 3.301 0.019 - 5CAP O9 178 0.606 3.184 0.063 - 5CAP H77 179 0.461 3.331 0.094 - 5CAP H78 180 0.491 3.278 -0.078 - 5CAP H79 181 0.602 3.385 -0.000 - 6CAP C90 182 1.304 3.279 -0.867 - 6CAP C91 183 1.292 3.262 -0.721 - 6CAP C92 184 1.260 3.110 -0.691 - 6CAP C93 185 1.178 3.348 -0.671 - 6CAP O10 186 1.421 3.276 -0.659 - 6CAP C94 187 1.482 3.398 -0.649 - 6CAP O11 188 1.434 3.507 -0.683 - 6CAP H80 189 1.214 3.256 -0.926 - 6CAP H81 190 1.376 3.209 -0.909 - 6CAP H82 191 1.338 3.379 -0.895 - 6CAP H83 192 1.254 3.095 -0.583 - 6CAP H84 193 1.340 3.054 -0.740 - 6CAP H85 194 1.165 3.091 -0.742 - 6CAP H86 195 1.184 3.358 -0.561 - 6CAP H87 196 1.188 3.452 -0.703 - 6CAP H88 197 1.079 3.312 -0.696 - 4.32172 4.32172 4.32172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102000.0 - 197 - 1TET C1 1 0.689 3.195 0.159 - 1TET O1 2 0.684 3.302 0.218 - 1TET C2 3 0.758 3.076 0.224 - 1TET C3 4 0.783 2.958 0.154 - 1TET C4 5 0.848 2.852 0.219 - 1TET C5 6 0.883 2.856 0.355 - 1TET C6 7 0.938 2.741 0.434 - 1TET C7 8 1.064 2.746 0.495 - 1TET C8 9 1.099 2.641 0.580 - 1TET C9 10 1.028 2.517 0.590 - 1TET O2 11 1.077 2.422 0.674 - 1TET C10 12 1.000 2.308 0.708 - 1TET C11 13 0.909 2.505 0.522 - 1TET C12 14 0.864 2.616 0.446 - 1TET C13 15 1.164 2.858 0.471 - 1TET C14 16 1.228 2.919 0.579 - 1TET C15 17 1.303 3.034 0.564 - 1TET C16 18 1.330 3.087 0.436 - 1TET C17 19 1.267 3.033 0.325 - 1TET C18 20 1.183 2.925 0.342 - 1TET C19 21 1.295 3.085 0.182 - 1TET N1 22 1.429 3.041 0.135 - 1TET C20 23 1.293 3.238 0.165 - 1TET C21 24 0.856 2.976 0.422 - 1TET C22 25 0.795 3.085 0.361 - 1TET H1 26 0.745 2.946 0.053 - 1TET H2 27 0.862 2.757 0.168 - 1TET H3 28 1.186 2.637 0.643 - 1TET H4 29 0.977 2.248 0.620 - 1TET H5 30 0.910 2.337 0.763 - 1TET H6 31 1.054 2.250 0.783 - 1TET H7 32 0.849 2.415 0.521 - 1TET H8 33 0.769 2.612 0.392 - 1TET H9 34 1.214 2.885 0.681 - 1TET H10 35 1.347 3.079 0.653 - 1TET H11 36 1.393 3.174 0.419 - 1TET H12 37 1.150 2.874 0.253 - 1TET H13 38 1.217 3.041 0.120 - 1TET H14 39 1.507 3.081 0.185 - 1TET H15 40 1.217 3.280 0.232 - 1TET H16 41 1.263 3.265 0.064 - 1TET H17 42 1.390 3.281 0.192 - 1TET H18 43 0.884 2.984 0.527 - 1TET H19 44 0.765 3.168 0.425 - 2TET C23 45 1.450 2.930 0.059 - 2TET O3 46 1.353 2.898 -0.006 - 2TET C24 47 1.590 2.878 0.045 - 2TET C25 48 1.624 2.749 0.004 - 2TET C26 49 1.751 2.704 0.010 - 2TET C27 50 1.860 2.780 0.055 - 2TET C28 51 1.997 2.711 0.060 - 2TET C29 52 2.122 2.779 0.035 - 2TET C30 53 2.244 2.713 0.050 - 2TET C31 54 2.253 2.584 0.105 - 2TET O4 55 2.369 2.516 0.140 - 2TET C32 56 2.491 2.591 0.157 - 2TET C33 57 2.133 2.519 0.136 - 2TET C34 58 2.011 2.578 0.111 - 2TET C35 59 2.117 2.909 -0.022 - 2TET C36 60 2.187 3.026 0.028 - 2TET C37 61 2.181 3.151 -0.040 - 2TET C38 62 2.101 3.167 -0.152 - 2TET C39 63 2.022 3.064 -0.200 - 2TET C40 64 2.032 2.935 -0.135 - 2TET C41 65 1.937 3.093 -0.327 - 2TET N2 66 1.824 3.005 -0.330 - 2TET C42 67 2.025 3.062 -0.453 - 2TET C43 68 1.831 2.908 0.100 - 2TET C44 69 1.701 2.955 0.104 - 2TET H20 70 1.542 2.688 -0.035 - 2TET H21 71 1.772 2.600 -0.015 - 2TET H22 72 2.341 2.757 0.031 - 2TET H23 73 2.518 2.659 0.076 - 2TET H24 74 2.563 2.510 0.162 - 2TET H25 75 2.495 2.645 0.252 - 2TET H26 76 2.136 2.423 0.186 - 2TET H27 77 1.920 2.524 0.135 - 2TET H28 78 2.242 3.018 0.121 - 2TET H29 79 2.235 3.235 0.002 - 2TET H30 80 2.104 3.258 -0.212 - 2TET H31 81 1.982 2.851 -0.181 - 2TET H32 82 1.908 3.199 -0.323 - 2TET H33 83 1.837 2.906 -0.302 - 2TET H34 84 2.123 3.110 -0.445 - 2TET H35 85 1.977 3.105 -0.542 - 2TET H36 86 2.037 2.955 -0.471 - 2TET H37 87 1.910 2.972 0.137 - 2TET H38 88 1.685 3.059 0.133 - 3TET C45 89 1.707 3.034 -0.399 - 3TET O5 90 1.689 3.140 -0.449 - 3TET C46 91 1.606 2.930 -0.405 - 3TET C47 92 1.611 2.816 -0.327 - 3TET C48 93 1.506 2.724 -0.332 - 3TET C49 94 1.396 2.747 -0.419 - 3TET C50 95 1.296 2.640 -0.433 - 3TET C51 96 1.159 2.660 -0.444 - 3TET C52 97 1.076 2.545 -0.459 - 3TET C53 98 1.124 2.416 -0.472 - 3TET O6 99 1.032 2.315 -0.485 - 3TET C54 100 1.081 2.182 -0.482 - 3TET C55 101 1.267 2.396 -0.476 - 3TET C56 102 1.349 2.507 -0.445 - 3TET C57 103 1.089 2.787 -0.436 - 3TET C58 104 1.001 2.831 -0.541 - 3TET C59 105 0.944 2.954 -0.534 - 3TET C60 106 0.971 3.043 -0.432 - 3TET C61 107 1.051 2.996 -0.322 - 3TET C62 108 1.112 2.866 -0.329 - 3TET C63 109 1.073 3.086 -0.201 - 3TET N3 110 1.213 3.125 -0.191 - 3TET C64 111 1.025 3.009 -0.073 - 3TET C65 112 1.385 2.867 -0.484 - 3TET C66 113 1.491 2.957 -0.482 - 3TET H39 114 1.693 2.793 -0.260 - 3TET H40 115 1.525 2.630 -0.282 - 3TET H41 116 0.968 2.546 -0.456 - 3TET H42 117 1.147 2.165 -0.567 - 3TET H43 118 0.998 2.112 -0.489 - 3TET H44 119 1.137 2.169 -0.389 - 3TET H45 120 1.316 2.301 -0.495 - 3TET H46 121 1.456 2.492 -0.439 - 3TET H47 122 0.983 2.773 -0.632 - 3TET H48 123 0.890 2.993 -0.620 - 3TET H49 124 0.928 3.144 -0.439 - 3TET H50 125 1.180 2.832 -0.252 - 3TET H51 126 1.005 3.172 -0.207 - 3TET H52 127 1.279 3.067 -0.138 - 3TET H53 128 1.098 2.929 -0.054 - 3TET H54 129 0.927 2.964 -0.090 - 3TET H55 130 1.016 3.074 0.014 - 3TET H56 131 1.293 2.889 -0.536 - 3TET H57 132 1.479 3.049 -0.539 - 4TET C67 133 1.258 3.249 -0.230 - 4TET O7 134 1.176 3.332 -0.273 - 4TET C68 135 1.399 3.284 -0.187 - 4TET C69 136 1.494 3.184 -0.163 - 4TET C70 137 1.624 3.220 -0.135 - 4TET C71 138 1.661 3.352 -0.121 - 4TET C72 139 1.800 3.394 -0.082 - 4TET C73 140 1.878 3.490 -0.143 - 4TET C74 141 2.006 3.519 -0.090 - 4TET C75 142 2.056 3.460 0.022 - 4TET O8 143 2.183 3.483 0.071 - 4TET C76 144 2.264 3.586 0.014 - 4TET C77 145 1.977 3.354 0.078 - 4TET C78 146 1.851 3.326 0.031 - 4TET C79 147 1.830 3.569 -0.266 - 4TET C80 148 1.841 3.709 -0.275 - 4TET C81 149 1.809 3.780 -0.390 - 4TET C82 150 1.761 3.717 -0.501 - 4TET C83 151 1.749 3.576 -0.499 - 4TET C84 152 1.780 3.502 -0.384 - 4TET C85 153 1.705 3.501 -0.616 - 4TET N4 154 1.599 3.406 -0.585 - 4TET C86 155 1.831 3.427 -0.668 - 4TET C87 156 1.561 3.450 -0.128 - 4TET C88 157 1.428 3.418 -0.164 - 4TET H58 158 1.462 3.082 -0.183 - 4TET H59 159 1.692 3.136 -0.119 - 4TET H60 160 2.063 3.595 -0.142 - 4TET H61 161 2.360 3.590 0.067 - 4TET H62 162 2.228 3.689 0.015 - 4TET H63 163 2.287 3.556 -0.088 - 4TET H64 164 2.017 3.289 0.156 - 4TET H65 165 1.789 3.245 0.065 - 4TET H66 166 1.866 3.761 -0.183 - 4TET H67 167 1.826 3.887 -0.389 - 4TET H68 168 1.739 3.771 -0.593 - 4TET H69 169 1.763 3.395 -0.382 - 4TET H70 170 1.674 3.570 -0.694 - 4TET H71 171 1.622 3.314 -0.545 - 4TET H72 172 1.915 3.492 -0.693 - 4TET H73 173 1.804 3.371 -0.759 - 4TET H74 174 1.865 3.353 -0.596 - 4TET H75 175 1.594 3.552 -0.136 - 4TET H76 176 1.359 3.500 -0.184 - 5CAP C89 177 0.610 3.287 -0.045 - 5CAP O9 178 0.644 3.178 0.034 - 5CAP H77 179 0.588 3.257 -0.148 - 5CAP H78 180 0.680 3.371 -0.051 - 5CAP H79 181 0.518 3.325 0.002 - 6CAP C90 182 1.262 3.336 -0.851 - 6CAP C91 183 1.260 3.308 -0.697 - 6CAP C92 184 1.202 3.166 -0.658 - 6CAP C93 185 1.171 3.415 -0.631 - 6CAP O10 186 1.393 3.300 -0.645 - 6CAP C94 187 1.473 3.412 -0.641 - 6CAP O11 188 1.444 3.520 -0.694 - 6CAP H80 189 1.286 3.440 -0.874 - 6CAP H81 190 1.173 3.305 -0.904 - 6CAP H82 191 1.340 3.273 -0.896 - 6CAP H83 192 1.206 3.156 -0.549 - 6CAP H84 193 1.267 3.088 -0.697 - 6CAP H85 194 1.102 3.154 -0.699 - 6CAP H86 195 1.071 3.404 -0.675 - 6CAP H87 196 1.158 3.388 -0.526 - 6CAP H88 197 1.203 3.518 -0.652 - 4.32113 4.32113 4.32113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112000.0 - 197 - 1TET C1 1 2.258 2.982 0.218 - 1TET O1 2 2.362 3.011 0.159 - 1TET C2 3 2.172 3.094 0.253 - 1TET C3 4 2.217 3.227 0.267 - 1TET C4 5 2.142 3.322 0.327 - 1TET C5 6 2.012 3.299 0.354 - 1TET C6 7 1.929 3.405 0.413 - 1TET C7 8 1.799 3.439 0.367 - 1TET C8 9 1.730 3.539 0.434 - 1TET C9 10 1.782 3.606 0.540 - 1TET O2 11 1.713 3.723 0.589 - 1TET C10 12 1.647 3.705 0.715 - 1TET C11 13 1.908 3.577 0.584 - 1TET C12 14 1.981 3.471 0.525 - 1TET C13 15 1.739 3.364 0.254 - 1TET C14 16 1.813 3.337 0.137 - 1TET C15 17 1.754 3.277 0.027 - 1TET C16 18 1.618 3.244 0.027 - 1TET C17 19 1.544 3.261 0.146 - 1TET C18 20 1.609 3.325 0.259 - 1TET C19 21 1.400 3.214 0.148 - 1TET N1 22 1.409 3.065 0.155 - 1TET C20 23 1.319 3.260 0.035 - 1TET C21 24 1.963 3.166 0.341 - 1TET C22 25 2.031 3.064 0.278 - 1TET H1 26 2.323 3.250 0.257 - 1TET H2 27 2.189 3.419 0.345 - 1TET H3 28 1.636 3.571 0.390 - 1TET H4 29 1.710 3.745 0.794 - 1TET H5 30 1.638 3.601 0.749 - 1TET H6 31 1.548 3.753 0.718 - 1TET H7 32 1.957 3.636 0.660 - 1TET H8 33 2.077 3.437 0.563 - 1TET H9 34 1.914 3.376 0.129 - 1TET H10 35 1.807 3.265 -0.068 - 1TET H11 36 1.585 3.209 -0.070 - 1TET H12 37 1.547 3.323 0.347 - 1TET H13 38 1.349 3.248 0.239 - 1TET H14 39 1.360 3.014 0.081 - 1TET H15 40 1.344 3.207 -0.057 - 1TET H16 41 1.329 3.369 0.021 - 1TET H17 42 1.213 3.238 0.052 - 1TET H18 43 1.863 3.146 0.379 - 1TET H19 44 1.987 2.967 0.263 - 2TET C23 45 1.450 2.991 0.266 - 2TET O3 46 1.462 3.051 0.378 - 2TET C24 47 1.458 2.842 0.275 - 2TET C25 48 1.459 2.773 0.151 - 2TET C26 49 1.473 2.634 0.158 - 2TET C27 50 1.484 2.565 0.278 - 2TET C28 51 1.516 2.427 0.273 - 2TET C29 52 1.630 2.374 0.203 - 2TET C30 53 1.637 2.231 0.189 - 2TET C31 54 1.542 2.148 0.248 - 2TET O4 55 1.543 2.022 0.208 - 2TET C32 56 1.465 1.927 0.270 - 2TET C33 57 1.440 2.202 0.325 - 2TET C34 58 1.424 2.344 0.331 - 2TET C35 59 1.745 2.454 0.145 - 2TET C36 60 1.792 2.570 0.208 - 2TET C37 61 1.905 2.640 0.164 - 2TET C38 62 1.969 2.596 0.045 - 2TET C39 63 1.924 2.483 -0.020 - 2TET C40 64 1.818 2.412 0.025 - 2TET C41 65 1.998 2.450 -0.144 - 2TET N2 66 1.916 2.475 -0.261 - 2TET C42 67 2.045 2.304 -0.144 - 2TET C43 68 1.478 2.636 0.397 - 2TET C44 69 1.465 2.775 0.396 - 2TET H20 70 1.460 2.829 0.059 - 2TET H21 71 1.476 2.572 0.068 - 2TET H22 72 1.711 2.192 0.122 - 2TET H23 73 1.488 1.828 0.230 - 2TET H24 74 1.359 1.948 0.248 - 2TET H25 75 1.493 1.923 0.376 - 2TET H26 76 1.362 2.142 0.368 - 2TET H27 77 1.342 2.389 0.387 - 2TET H28 78 1.738 2.603 0.296 - 2TET H29 79 1.934 2.733 0.211 - 2TET H30 80 2.061 2.644 0.013 - 2TET H31 81 1.783 2.330 -0.038 - 2TET H32 82 2.087 2.513 -0.153 - 2TET H33 83 1.837 2.414 -0.281 - 2TET H34 84 1.961 2.234 -0.151 - 2TET H35 85 2.104 2.276 -0.057 - 2TET H36 86 2.116 2.294 -0.227 - 2TET H37 87 1.499 2.590 0.492 - 2TET H38 88 1.460 2.832 0.488 - 3TET C45 89 1.928 2.588 -0.338 - 3TET O5 90 2.011 2.677 -0.310 - 3TET C46 91 1.845 2.605 -0.458 - 3TET C47 92 1.772 2.493 -0.512 - 3TET C48 93 1.697 2.515 -0.630 - 3TET C49 94 1.697 2.636 -0.701 - 3TET C50 95 1.610 2.648 -0.815 - 3TET C51 96 1.517 2.751 -0.838 - 3TET C52 97 1.436 2.753 -0.956 - 3TET C53 98 1.456 2.658 -1.056 - 3TET O6 99 1.380 2.661 -1.170 - 3TET C54 100 1.334 2.786 -1.219 - 3TET C55 101 1.550 2.556 -1.033 - 3TET C56 102 1.628 2.552 -0.919 - 3TET C57 103 1.485 2.861 -0.746 - 3TET C58 104 1.490 2.993 -0.799 - 3TET C59 105 1.476 3.103 -0.716 - 3TET C60 106 1.448 3.086 -0.584 - 3TET C61 107 1.429 2.959 -0.525 - 3TET C62 108 1.453 2.849 -0.608 - 3TET C63 109 1.392 2.943 -0.379 - 3TET N3 110 1.280 3.024 -0.336 - 3TET C64 111 1.508 2.984 -0.288 - 3TET C65 112 1.764 2.743 -0.639 - 3TET C66 113 1.832 2.729 -0.522 - 3TET H39 114 1.779 2.393 -0.473 - 3TET H40 115 1.638 2.438 -0.676 - 3TET H41 116 1.360 2.830 -0.958 - 3TET H42 117 1.301 2.853 -1.139 - 3TET H43 118 1.249 2.779 -1.287 - 3TET H44 119 1.410 2.834 -1.280 - 3TET H45 120 1.572 2.488 -1.115 - 3TET H46 121 1.699 2.470 -0.908 - 3TET H47 122 1.501 2.999 -0.908 - 3TET H48 123 1.478 3.196 -0.772 - 3TET H49 124 1.448 3.184 -0.538 - 3TET H50 125 1.439 2.747 -0.573 - 3TET H51 126 1.383 2.838 -0.353 - 3TET H52 127 1.257 3.102 -0.398 - 3TET H53 128 1.471 2.995 -0.185 - 3TET H54 129 1.548 3.079 -0.325 - 3TET H55 130 1.591 2.913 -0.285 - 3TET H56 131 1.751 2.842 -0.684 - 3TET H57 132 1.879 2.815 -0.477 - 4TET C67 133 1.194 2.992 -0.231 - 4TET O7 134 1.223 2.906 -0.148 - 4TET C68 135 1.068 3.061 -0.217 - 4TET C69 136 1.006 3.064 -0.091 - 4TET C70 137 0.883 3.131 -0.084 - 4TET C71 138 0.809 3.174 -0.201 - 4TET C72 139 0.670 3.231 -0.184 - 4TET C73 140 0.632 3.366 -0.208 - 4TET C74 141 0.505 3.406 -0.178 - 4TET C75 142 0.416 3.323 -0.114 - 4TET O8 143 0.294 3.365 -0.063 - 4TET C76 144 0.298 3.496 -0.004 - 4TET C77 145 0.449 3.187 -0.105 - 4TET C78 146 0.576 3.142 -0.138 - 4TET C79 147 0.727 3.463 -0.258 - 4TET C80 148 0.684 3.565 -0.341 - 4TET C81 149 0.771 3.664 -0.381 - 4TET C82 150 0.905 3.661 -0.339 - 4TET C83 151 0.954 3.562 -0.254 - 4TET C84 152 0.861 3.468 -0.212 - 4TET C85 153 1.095 3.565 -0.217 - 4TET N4 154 1.156 3.438 -0.263 - 4TET C86 155 1.116 3.578 -0.065 - 4TET C87 156 0.876 3.173 -0.319 - 4TET C88 157 1.008 3.123 -0.330 - 4TET H58 158 1.054 3.026 -0.001 - 4TET H59 159 0.837 3.139 0.014 - 4TET H60 160 0.480 3.511 -0.192 - 4TET H61 161 0.209 3.522 0.054 - 4TET H62 162 0.309 3.568 -0.085 - 4TET H63 163 0.376 3.509 0.071 - 4TET H64 164 0.378 3.119 -0.060 - 4TET H65 165 0.602 3.038 -0.119 - 4TET H66 166 0.584 3.560 -0.386 - 4TET H67 167 0.740 3.739 -0.453 - 4TET H68 168 0.970 3.740 -0.377 - 4TET H69 169 0.895 3.389 -0.145 - 4TET H70 170 1.143 3.649 -0.269 - 4TET H71 171 1.091 3.360 -0.272 - 4TET H72 172 1.220 3.605 -0.042 - 4TET H73 173 1.092 3.483 -0.016 - 4TET H74 174 1.052 3.656 -0.021 - 4TET H75 175 0.829 3.216 -0.406 - 4TET H76 176 1.060 3.122 -0.425 - 5CAP C89 177 2.304 2.745 0.234 - 5CAP O9 178 2.219 2.858 0.259 - 5CAP H77 179 2.271 2.657 0.289 - 5CAP H78 180 2.408 2.760 0.267 - 5CAP H79 181 2.309 2.726 0.126 - 6CAP C90 182 1.573 3.451 -0.341 - 6CAP C91 183 1.473 3.552 -0.397 - 6CAP C92 184 1.460 3.530 -0.552 - 6CAP C93 185 1.525 3.694 -0.384 - 6CAP O10 186 1.349 3.546 -0.327 - 6CAP C94 187 1.276 3.435 -0.332 - 6CAP O11 188 1.304 3.329 -0.386 - 6CAP H80 189 1.677 3.478 -0.365 - 6CAP H81 190 1.563 3.351 -0.385 - 6CAP H82 191 1.547 3.438 -0.235 - 6CAP H83 192 1.392 3.601 -0.599 - 6CAP H84 193 1.436 3.428 -0.581 - 6CAP H85 194 1.559 3.556 -0.591 - 6CAP H86 195 1.473 3.775 -0.437 - 6CAP H87 196 1.528 3.729 -0.280 - 6CAP H88 197 1.626 3.693 -0.426 - 4.33391 4.33391 4.33391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122000.0 - 197 - 1TET C1 1 1.391 3.190 0.819 - 1TET O1 2 1.421 3.223 0.934 - 1TET C2 3 1.453 3.264 0.701 - 1TET C3 4 1.444 3.211 0.570 - 1TET C4 5 1.496 3.281 0.462 - 1TET C5 6 1.549 3.406 0.479 - 1TET C6 7 1.585 3.479 0.358 - 1TET C7 8 1.655 3.429 0.247 - 1TET C8 9 1.676 3.505 0.134 - 1TET C9 10 1.621 3.636 0.127 - 1TET O2 11 1.636 3.705 0.012 - 1TET C10 12 1.542 3.803 -0.017 - 1TET C11 13 1.548 3.688 0.236 - 1TET C12 14 1.532 3.615 0.352 - 1TET C13 15 1.738 3.301 0.257 - 1TET C14 16 1.815 3.279 0.378 - 1TET C15 17 1.902 3.168 0.383 - 1TET C16 18 1.916 3.090 0.271 - 1TET C17 19 1.849 3.117 0.148 - 1TET C18 20 1.758 3.218 0.144 - 1TET C19 21 1.890 3.042 0.027 - 1TET N1 22 1.865 2.899 0.047 - 1TET C20 23 2.034 3.069 -0.013 - 1TET C21 24 1.555 3.464 0.606 - 1TET C22 25 1.513 3.391 0.721 - 1TET H1 26 1.381 3.123 0.557 - 1TET H2 27 1.502 3.234 0.364 - 1TET H3 28 1.733 3.469 0.049 - 1TET H4 29 1.552 3.832 -0.121 - 1TET H5 30 1.554 3.896 0.042 - 1TET H6 31 1.441 3.760 -0.007 - 1TET H7 32 1.510 3.788 0.248 - 1TET H8 33 1.473 3.657 0.433 - 1TET H9 34 1.791 3.340 0.464 - 1TET H10 35 1.958 3.152 0.475 - 1TET H11 36 2.000 3.022 0.275 - 1TET H12 37 1.701 3.237 0.053 - 1TET H13 38 1.834 3.074 -0.061 - 1TET H14 39 1.946 2.837 0.054 - 1TET H15 40 2.058 3.036 -0.115 - 1TET H16 41 2.106 3.024 0.054 - 1TET H17 42 2.053 3.177 -0.020 - 1TET H18 43 1.586 3.567 0.621 - 1TET H19 44 1.529 3.434 0.820 - 2TET C23 45 1.748 2.834 0.013 - 2TET O3 46 1.648 2.900 -0.006 - 2TET C24 47 1.746 2.681 0.007 - 2TET C25 48 1.826 2.605 0.097 - 2TET C26 49 1.827 2.463 0.082 - 2TET C27 50 1.744 2.398 -0.007 - 2TET C28 51 1.746 2.250 -0.015 - 2TET C29 52 1.867 2.175 -0.021 - 2TET C30 53 1.863 2.035 -0.017 - 2TET C31 54 1.745 1.965 -0.007 - 2TET O4 55 1.751 1.828 -0.010 - 2TET C32 56 1.643 1.741 0.026 - 2TET C33 57 1.623 2.036 -0.001 - 2TET C34 58 1.625 2.176 -0.005 - 2TET C35 59 2.005 2.234 -0.038 - 2TET C36 60 2.113 2.190 0.039 - 2TET C37 61 2.241 2.249 0.019 - 2TET C38 62 2.256 2.353 -0.071 - 2TET C39 63 2.149 2.395 -0.155 - 2TET C40 64 2.026 2.326 -0.143 - 2TET C41 65 2.187 2.495 -0.264 - 2TET N2 66 2.057 2.541 -0.316 - 2TET C42 67 2.251 2.423 -0.382 - 2TET C43 68 1.655 2.474 -0.091 - 2TET C44 69 1.657 2.612 -0.080 - 2TET H20 70 1.894 2.654 0.166 - 2TET H21 71 1.889 2.405 0.149 - 2TET H22 72 1.953 1.975 -0.024 - 2TET H23 73 1.588 1.778 0.114 - 2TET H24 74 1.678 1.641 0.049 - 2TET H25 75 1.577 1.744 -0.061 - 2TET H26 76 1.526 1.987 0.003 - 2TET H27 77 1.529 2.224 -0.003 - 2TET H28 78 2.084 2.123 0.119 - 2TET H29 79 2.323 2.215 0.081 - 2TET H30 80 2.348 2.410 -0.071 - 2TET H31 81 1.936 2.352 -0.196 - 2TET H32 82 2.258 2.575 -0.241 - 2TET H33 83 2.007 2.481 -0.382 - 2TET H34 84 2.196 2.332 -0.410 - 2TET H35 85 2.350 2.391 -0.349 - 2TET H36 86 2.259 2.494 -0.465 - 2TET H37 87 1.592 2.415 -0.156 - 2TET H38 88 1.598 2.676 -0.146 - 3TET C45 89 2.002 2.663 -0.287 - 3TET O5 90 2.063 2.749 -0.222 - 3TET C46 91 1.864 2.699 -0.337 - 3TET C47 92 1.808 2.829 -0.317 - 3TET C48 93 1.678 2.858 -0.361 - 3TET C49 94 1.609 2.764 -0.435 - 3TET C50 95 1.468 2.799 -0.474 - 3TET C51 96 1.425 2.914 -0.543 - 3TET C52 97 1.285 2.934 -0.568 - 3TET C53 98 1.186 2.845 -0.522 - 3TET O6 99 1.058 2.864 -0.539 - 3TET C54 100 0.959 2.759 -0.513 - 3TET C55 101 1.229 2.733 -0.454 - 3TET C56 102 1.363 2.709 -0.431 - 3TET C57 103 1.514 3.020 -0.591 - 3TET C58 104 1.629 2.989 -0.665 - 3TET C59 105 1.712 3.089 -0.719 - 3TET C60 106 1.681 3.225 -0.687 - 3TET C61 107 1.559 3.260 -0.621 - 3TET C62 108 1.474 3.156 -0.570 - 3TET C63 109 1.522 3.407 -0.608 - 3TET N3 110 1.423 3.426 -0.504 - 3TET C64 111 1.465 3.468 -0.733 - 3TET C65 112 1.661 2.639 -0.462 - 3TET C66 113 1.783 2.605 -0.414 - 3TET H39 114 1.867 2.899 -0.257 - 3TET H40 115 1.633 2.955 -0.348 - 3TET H41 116 1.240 3.023 -0.610 - 3TET H42 117 0.857 2.801 -0.523 - 3TET H43 118 0.969 2.726 -0.409 - 3TET H44 119 0.971 2.681 -0.588 - 3TET H45 120 1.162 2.654 -0.423 - 3TET H46 121 1.388 2.617 -0.378 - 3TET H47 122 1.654 2.884 -0.675 - 3TET H48 123 1.807 3.067 -0.766 - 3TET H49 124 1.756 3.301 -0.707 - 3TET H50 125 1.382 3.176 -0.514 - 3TET H51 126 1.612 3.457 -0.572 - 3TET H52 127 1.327 3.413 -0.534 - 3TET H53 128 1.384 3.403 -0.769 - 3TET H54 129 1.544 3.469 -0.807 - 3TET H55 130 1.427 3.570 -0.724 - 3TET H56 131 1.602 2.577 -0.528 - 3TET H57 132 1.822 2.509 -0.440 - 4TET C67 133 1.451 3.466 -0.376 - 4TET O7 134 1.566 3.486 -0.349 - 4TET C68 135 1.337 3.495 -0.280 - 4TET C69 136 1.204 3.508 -0.318 - 4TET C70 137 1.103 3.531 -0.218 - 4TET C71 138 1.125 3.534 -0.086 - 4TET C72 139 1.021 3.555 0.013 - 4TET C73 140 0.942 3.449 0.062 - 4TET C74 141 0.851 3.478 0.168 - 4TET C75 142 0.839 3.607 0.222 - 4TET O8 143 0.750 3.618 0.327 - 4TET C76 144 0.751 3.739 0.410 - 4TET C77 145 0.923 3.706 0.171 - 4TET C78 146 1.014 3.683 0.071 - 4TET C79 147 0.958 3.308 0.014 - 4TET C80 148 1.002 3.203 0.098 - 4TET C81 149 1.023 3.070 0.056 - 4TET C82 150 1.008 3.041 -0.079 - 4TET C83 151 0.961 3.137 -0.171 - 4TET C84 152 0.943 3.271 -0.123 - 4TET C85 153 0.949 3.112 -0.320 - 4TET N4 154 1.032 3.210 -0.386 - 4TET C86 155 0.802 3.137 -0.352 - 4TET C87 156 1.259 3.534 -0.048 - 4TET C88 157 1.364 3.514 -0.142 - 4TET H58 158 1.166 3.504 -0.419 - 4TET H59 159 1.007 3.555 -0.259 - 4TET H60 160 0.794 3.393 0.202 - 4TET H61 161 0.681 3.727 0.493 - 4TET H62 162 0.723 3.819 0.340 - 4TET H63 163 0.852 3.761 0.445 - 4TET H64 164 0.922 3.804 0.215 - 4TET H65 165 1.077 3.757 0.021 - 4TET H66 166 1.034 3.230 0.199 - 4TET H67 167 1.070 3.005 0.130 - 4TET H68 168 1.029 2.942 -0.117 - 4TET H69 169 0.913 3.349 -0.192 - 4TET H70 170 0.982 3.011 -0.344 - 4TET H71 171 1.115 3.234 -0.332 - 4TET H72 172 0.762 3.237 -0.332 - 4TET H73 173 0.740 3.075 -0.288 - 4TET H74 174 0.776 3.109 -0.455 - 4TET H75 175 1.282 3.555 0.055 - 4TET H76 176 1.469 3.508 -0.113 - 5CAP C89 177 1.256 3.013 0.898 - 5CAP O9 178 1.309 3.086 0.789 - 5CAP H77 179 1.193 3.071 0.966 - 5CAP H78 180 1.331 2.966 0.962 - 5CAP H79 181 1.195 2.934 0.854 - 6CAP C90 182 0.830 3.177 -0.813 - 6CAP C91 183 0.973 3.216 -0.752 - 6CAP C92 184 0.980 3.370 -0.763 - 6CAP C93 185 1.084 3.146 -0.824 - 6CAP O10 186 0.967 3.169 -0.614 - 6CAP C94 187 1.053 3.224 -0.522 - 6CAP O11 188 1.159 3.285 -0.540 - 6CAP H80 189 0.750 3.222 -0.756 - 6CAP H81 190 0.827 3.068 -0.810 - 6CAP H82 191 0.817 3.214 -0.915 - 6CAP H83 192 0.942 3.407 -0.857 - 6CAP H84 193 1.079 3.415 -0.748 - 6CAP H85 194 0.919 3.417 -0.684 - 6CAP H86 195 1.180 3.162 -0.775 - 6CAP H87 196 1.070 3.037 -0.814 - 6CAP H88 197 1.093 3.174 -0.929 - 4.33340 4.33340 4.33340 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146000.0 - 197 - 1TET C1 1 1.711 3.228 0.523 - 1TET O1 2 1.703 3.299 0.616 - 1TET C2 3 1.590 3.197 0.447 - 1TET C3 4 1.591 3.088 0.360 - 1TET C4 5 1.477 3.052 0.282 - 1TET C5 6 1.357 3.131 0.293 - 1TET C6 7 1.244 3.110 0.206 - 1TET C7 8 1.174 2.980 0.180 - 1TET C8 9 1.070 2.970 0.087 - 1TET C9 10 1.022 3.083 0.026 - 1TET O2 11 0.929 3.060 -0.070 - 1TET C10 12 0.895 3.164 -0.160 - 1TET C11 13 1.081 3.204 0.047 - 1TET C12 14 1.188 3.219 0.136 - 1TET C13 15 1.219 2.867 0.254 - 1TET C14 16 1.215 2.859 0.394 - 1TET C15 17 1.247 2.737 0.460 - 1TET C16 18 1.288 2.627 0.386 - 1TET C17 19 1.300 2.632 0.248 - 1TET C18 20 1.258 2.748 0.185 - 1TET C19 21 1.346 2.504 0.176 - 1TET N1 22 1.492 2.517 0.150 - 1TET C20 23 1.287 2.482 0.043 - 1TET C21 24 1.354 3.239 0.386 - 1TET C22 25 1.466 3.273 0.459 - 1TET H1 26 1.684 3.036 0.337 - 1TET H2 27 1.487 2.967 0.216 - 1TET H3 28 1.028 2.873 0.063 - 1TET H4 29 0.978 3.212 -0.212 - 1TET H5 30 0.833 3.241 -0.113 - 1TET H6 31 0.828 3.119 -0.235 - 1TET H7 32 1.050 3.293 -0.009 - 1TET H8 33 1.234 3.316 0.151 - 1TET H9 34 1.190 2.945 0.454 - 1TET H10 35 1.238 2.731 0.568 - 1TET H11 36 1.321 2.541 0.443 - 1TET H12 37 1.267 2.753 0.077 - 1TET H13 38 1.305 2.424 0.240 - 1TET H14 39 1.517 2.589 0.085 - 1TET H15 40 1.178 2.489 0.042 - 1TET H16 41 1.318 2.385 0.001 - 1TET H17 42 1.306 2.564 -0.027 - 1TET H18 43 1.260 3.291 0.400 - 1TET H19 44 1.460 3.355 0.529 - 2TET C23 45 1.589 2.451 0.228 - 2TET O3 46 1.548 2.374 0.322 - 2TET C24 47 1.736 2.464 0.201 - 2TET C25 48 1.771 2.469 0.065 - 2TET C26 49 1.912 2.478 0.030 - 2TET C27 50 2.010 2.492 0.129 - 2TET C28 51 2.150 2.530 0.100 - 2TET C29 52 2.188 2.636 0.015 - 2TET C30 53 2.325 2.657 0.005 - 2TET C31 54 2.424 2.576 0.054 - 2TET O4 55 2.555 2.620 0.054 - 2TET C32 56 2.651 2.535 0.120 - 2TET C33 57 2.382 2.464 0.127 - 2TET C34 58 2.246 2.443 0.151 - 2TET C35 59 2.099 2.731 -0.057 - 2TET C36 60 2.129 2.769 -0.186 - 2TET C37 61 2.054 2.855 -0.256 - 2TET C38 62 1.939 2.911 -0.194 - 2TET C39 63 1.909 2.883 -0.059 - 2TET C40 64 1.992 2.788 0.006 - 2TET C41 65 1.783 2.930 0.003 - 2TET N2 66 1.660 2.924 -0.080 - 2TET C42 67 1.802 3.071 0.056 - 2TET C43 68 1.968 2.478 0.263 - 2TET C44 69 1.836 2.455 0.299 - 2TET H20 70 1.695 2.449 -0.009 - 2TET H21 71 1.948 2.486 -0.072 - 2TET H22 72 2.348 2.753 -0.038 - 2TET H23 73 2.753 2.573 0.103 - 2TET H24 74 2.651 2.430 0.087 - 2TET H25 75 2.643 2.544 0.228 - 2TET H26 76 2.454 2.396 0.172 - 2TET H27 77 2.216 2.362 0.216 - 2TET H28 78 2.220 2.730 -0.231 - 2TET H29 79 2.088 2.881 -0.357 - 2TET H30 80 1.877 2.979 -0.253 - 2TET H31 81 1.975 2.769 0.112 - 2TET H32 82 1.757 2.860 0.083 - 2TET H33 83 1.643 3.004 -0.141 - 2TET H34 84 1.707 3.119 0.080 - 2TET H35 85 1.849 3.138 -0.017 - 2TET H36 86 1.864 3.065 0.146 - 2TET H37 87 2.047 2.475 0.338 - 2TET H38 88 1.803 2.450 0.403 - 3TET C45 89 1.580 2.812 -0.106 - 3TET O5 90 1.611 2.705 -0.057 - 3TET C46 91 1.457 2.822 -0.182 - 3TET C47 92 1.361 2.926 -0.162 - 3TET C48 93 1.240 2.930 -0.224 - 3TET C49 94 1.209 2.838 -0.320 - 3TET C50 95 1.080 2.840 -0.397 - 3TET C51 96 1.083 2.828 -0.540 - 3TET C52 97 0.956 2.840 -0.605 - 3TET C53 98 0.838 2.861 -0.536 - 3TET O6 99 0.722 2.875 -0.603 - 3TET C54 100 0.714 2.983 -0.697 - 3TET C55 101 0.843 2.866 -0.399 - 3TET C56 102 0.963 2.862 -0.332 - 3TET C57 103 1.204 2.808 -0.613 - 3TET C58 104 1.217 2.711 -0.711 - 3TET C59 105 1.344 2.685 -0.778 - 3TET C60 106 1.452 2.769 -0.755 - 3TET C61 107 1.436 2.881 -0.669 - 3TET C62 108 1.311 2.894 -0.601 - 3TET C63 109 1.558 2.975 -0.642 - 3TET N3 110 1.531 3.064 -0.527 - 3TET C64 111 1.582 3.058 -0.765 - 3TET C65 112 1.300 2.736 -0.349 - 3TET C66 113 1.422 2.730 -0.282 - 3TET H39 114 1.382 3.000 -0.086 - 3TET H40 115 1.166 3.005 -0.199 - 3TET H41 116 0.963 2.826 -0.712 - 3TET H42 117 0.740 3.075 -0.645 - 3TET H43 118 0.617 2.997 -0.744 - 3TET H44 119 0.785 2.956 -0.776 - 3TET H45 120 0.758 2.880 -0.334 - 3TET H46 121 0.954 2.881 -0.225 - 3TET H47 122 1.138 2.641 -0.734 - 3TET H48 123 1.361 2.599 -0.841 - 3TET H49 124 1.543 2.749 -0.810 - 3TET H50 125 1.303 2.972 -0.524 - 3TET H51 126 1.646 2.912 -0.624 - 3TET H52 127 1.450 3.127 -0.535 - 3TET H53 128 1.494 3.122 -0.775 - 3TET H54 129 1.601 3.002 -0.856 - 3TET H55 130 1.667 3.121 -0.738 - 3TET H56 131 1.283 2.661 -0.425 - 3TET H57 132 1.486 2.650 -0.320 - 4TET C67 133 1.623 3.086 -0.427 - 4TET O7 134 1.733 3.034 -0.438 - 4TET C68 135 1.585 3.176 -0.319 - 4TET C69 136 1.681 3.257 -0.257 - 4TET C70 137 1.646 3.337 -0.147 - 4TET C71 138 1.516 3.342 -0.097 - 4TET C72 139 1.487 3.432 0.016 - 4TET C73 140 1.389 3.530 0.017 - 4TET C74 141 1.369 3.606 0.137 - 4TET C75 142 1.458 3.584 0.247 - 4TET O8 143 1.418 3.654 0.358 - 4TET C76 144 1.521 3.667 0.464 - 4TET C77 145 1.565 3.493 0.240 - 4TET C78 146 1.576 3.418 0.129 - 4TET C79 147 1.302 3.567 -0.093 - 4TET C80 148 1.163 3.561 -0.086 - 4TET C81 149 1.083 3.575 -0.198 - 4TET C82 150 1.131 3.603 -0.325 - 4TET C83 151 1.269 3.606 -0.341 - 4TET C84 152 1.348 3.583 -0.225 - 4TET C85 153 1.321 3.623 -0.474 - 4TET N4 154 1.367 3.495 -0.518 - 4TET C86 155 1.436 3.724 -0.493 - 4TET C87 156 1.416 3.262 -0.161 - 4TET C88 157 1.452 3.190 -0.274 - 4TET H58 158 1.786 3.244 -0.287 - 4TET H59 159 1.729 3.391 -0.102 - 4TET H60 160 1.291 3.681 0.147 - 4TET H61 161 1.488 3.750 0.527 - 4TET H62 162 1.622 3.682 0.424 - 4TET H63 163 1.530 3.577 0.525 - 4TET H64 164 1.630 3.483 0.326 - 4TET H65 165 1.647 3.337 0.118 - 4TET H66 166 1.121 3.530 0.009 - 4TET H67 167 0.975 3.580 -0.189 - 4TET H68 168 1.068 3.603 -0.413 - 4TET H69 169 1.454 3.579 -0.247 - 4TET H70 170 1.245 3.653 -0.547 - 4TET H71 171 1.444 3.456 -0.464 - 4TET H72 172 1.395 3.820 -0.463 - 4TET H73 173 1.472 3.738 -0.595 - 4TET H74 174 1.516 3.691 -0.425 - 4TET H75 175 1.310 3.263 -0.142 - 4TET H76 176 1.380 3.132 -0.331 - 5CAP C89 177 1.928 3.152 0.574 - 5CAP O9 178 1.823 3.173 0.476 - 5CAP H77 179 1.892 3.135 0.676 - 5CAP H78 180 1.996 3.238 0.574 - 5CAP H79 181 1.989 3.064 0.551 - 6CAP C90 182 1.084 3.215 -0.706 - 6CAP C91 183 1.062 3.333 -0.619 - 6CAP C92 184 1.016 3.285 -0.478 - 6CAP C93 185 0.950 3.416 -0.688 - 6CAP O10 186 1.168 3.427 -0.613 - 6CAP C94 187 1.288 3.394 -0.562 - 6CAP O11 188 1.339 3.281 -0.563 - 6CAP H80 189 0.992 3.158 -0.723 - 6CAP H81 190 1.157 3.145 -0.666 - 6CAP H82 191 1.122 3.250 -0.803 - 6CAP H83 192 0.941 3.205 -0.485 - 6CAP H84 193 0.977 3.368 -0.418 - 6CAP H85 194 1.093 3.240 -0.415 - 6CAP H86 195 0.876 3.354 -0.740 - 6CAP H87 196 0.901 3.482 -0.615 - 6CAP H88 197 0.986 3.486 -0.764 - 4.32647 4.32647 4.32647 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156000.0 - 197 - 1TET C1 1 1.511 2.876 0.455 - 1TET O1 2 1.482 2.964 0.536 - 1TET C2 3 1.403 2.798 0.401 - 1TET C3 4 1.272 2.818 0.440 - 1TET C4 5 1.167 2.746 0.390 - 1TET C5 6 1.191 2.640 0.302 - 1TET C6 7 1.090 2.548 0.254 - 1TET C7 8 1.062 2.517 0.119 - 1TET C8 9 0.958 2.420 0.097 - 1TET C9 10 0.877 2.375 0.202 - 1TET O2 11 0.788 2.275 0.171 - 1TET C10 12 0.704 2.207 0.268 - 1TET C11 13 0.898 2.415 0.328 - 1TET C12 14 1.008 2.494 0.355 - 1TET C13 15 1.134 2.572 0.006 - 1TET C14 16 1.153 2.499 -0.107 - 1TET C15 17 1.213 2.551 -0.224 - 1TET C16 18 1.255 2.685 -0.221 - 1TET C17 19 1.236 2.763 -0.109 - 1TET C18 20 1.183 2.708 0.006 - 1TET C19 21 1.284 2.906 -0.106 - 1TET N1 22 1.410 2.923 -0.035 - 1TET C20 23 1.179 3.001 -0.045 - 1TET C21 24 1.326 2.611 0.266 - 1TET C22 25 1.428 2.688 0.316 - 1TET H1 26 1.257 2.896 0.514 - 1TET H2 27 1.068 2.766 0.428 - 1TET H3 28 0.933 2.382 0.000 - 1TET H4 29 0.757 2.148 0.342 - 1TET H5 30 0.633 2.149 0.208 - 1TET H6 31 0.641 2.279 0.320 - 1TET H7 32 0.823 2.385 0.402 - 1TET H8 33 1.029 2.531 0.455 - 1TET H9 34 1.116 2.396 -0.110 - 1TET H10 35 1.229 2.487 -0.310 - 1TET H11 36 1.306 2.729 -0.307 - 1TET H12 37 1.167 2.768 0.094 - 1TET H13 38 1.301 2.937 -0.209 - 1TET H14 39 1.457 2.838 -0.005 - 1TET H15 40 1.202 3.106 -0.067 - 1TET H16 41 1.174 2.994 0.065 - 1TET H17 42 1.076 2.987 -0.078 - 1TET H18 43 1.344 2.523 0.206 - 1TET H19 44 1.530 2.657 0.293 - 2TET C23 45 1.490 3.036 -0.029 - 2TET O3 46 1.445 3.149 -0.065 - 2TET C24 47 1.627 3.022 0.022 - 2TET C25 48 1.721 3.119 -0.023 - 2TET C26 49 1.859 3.089 -0.001 - 2TET C27 50 1.909 2.976 0.069 - 2TET C28 51 2.049 2.944 0.077 - 2TET C29 52 2.119 2.945 0.201 - 2TET C30 53 2.250 2.892 0.204 - 2TET C31 54 2.313 2.845 0.087 - 2TET O4 55 2.446 2.800 0.108 - 2TET C32 56 2.500 2.710 0.008 - 2TET C33 57 2.241 2.849 -0.035 - 2TET C34 58 2.112 2.899 -0.042 - 2TET C35 59 2.067 3.007 0.320 - 2TET C36 60 2.086 2.940 0.443 - 2TET C37 61 2.042 3.003 0.562 - 2TET C38 62 1.988 3.131 0.558 - 2TET C39 63 1.970 3.200 0.431 - 2TET C40 64 2.009 3.140 0.314 - 2TET C41 65 1.925 3.347 0.416 - 2TET N2 66 1.796 3.338 0.339 - 2TET C42 67 2.019 3.441 0.334 - 2TET C43 68 1.808 2.889 0.114 - 2TET C44 69 1.675 2.913 0.095 - 2TET H20 70 1.700 3.207 -0.084 - 2TET H21 71 1.930 3.153 -0.051 - 2TET H22 72 2.313 2.898 0.291 - 2TET H23 73 2.595 2.675 0.053 - 2TET H24 74 2.522 2.757 -0.088 - 2TET H25 75 2.434 2.625 -0.007 - 2TET H26 76 2.295 2.820 -0.125 - 2TET H27 77 2.060 2.912 -0.136 - 2TET H28 78 2.133 2.843 0.442 - 2TET H29 79 2.044 2.963 0.664 - 2TET H30 80 1.956 3.185 0.646 - 2TET H31 81 2.003 3.190 0.218 - 2TET H32 82 1.908 3.400 0.510 - 2TET H33 83 1.758 3.243 0.327 - 2TET H34 84 1.974 3.540 0.325 - 2TET H35 85 2.048 3.400 0.236 - 2TET H36 86 2.111 3.455 0.392 - 2TET H37 87 1.830 2.795 0.165 - 2TET H38 88 1.608 2.834 0.127 - 3TET C45 89 1.697 3.430 0.332 - 3TET O5 90 1.719 3.545 0.349 - 3TET C46 91 1.557 3.396 0.301 - 3TET C47 92 1.441 3.484 0.316 - 3TET C48 93 1.311 3.433 0.295 - 3TET C49 94 1.289 3.300 0.263 - 3TET C50 95 1.148 3.253 0.258 - 3TET C51 96 1.054 3.323 0.186 - 3TET C52 97 0.920 3.284 0.189 - 3TET C53 98 0.884 3.171 0.262 - 3TET O6 99 0.759 3.120 0.273 - 3TET C54 100 0.651 3.189 0.210 - 3TET C55 101 0.983 3.097 0.335 - 3TET C56 102 1.116 3.142 0.333 - 3TET C57 103 1.085 3.437 0.097 - 3TET C58 104 1.012 3.557 0.112 - 3TET C59 105 1.040 3.664 0.021 - 3TET C60 106 1.145 3.660 -0.068 - 3TET C61 107 1.218 3.537 -0.079 - 3TET C62 108 1.182 3.426 0.004 - 3TET C63 109 1.331 3.513 -0.176 - 3TET N3 110 1.336 3.379 -0.230 - 3TET C64 111 1.454 3.551 -0.096 - 3TET C65 112 1.399 3.214 0.246 - 3TET C66 113 1.529 3.259 0.268 - 3TET H39 114 1.464 3.589 0.331 - 3TET H40 115 1.226 3.499 0.312 - 3TET H41 116 0.842 3.327 0.127 - 3TET H42 117 0.664 3.193 0.102 - 3TET H43 118 0.644 3.293 0.245 - 3TET H44 119 0.557 3.142 0.241 - 3TET H45 120 0.951 3.012 0.394 - 3TET H46 121 1.191 3.085 0.388 - 3TET H47 122 0.929 3.570 0.180 - 3TET H48 123 0.982 3.756 0.028 - 3TET H49 124 1.166 3.743 -0.135 - 3TET H50 125 1.238 3.333 0.003 - 3TET H51 126 1.327 3.582 -0.261 - 3TET H52 127 1.372 3.303 -0.173 - 3TET H53 128 1.464 3.489 -0.008 - 3TET H54 129 1.452 3.657 -0.067 - 3TET H55 130 1.539 3.539 -0.165 - 3TET H56 131 1.378 3.113 0.212 - 3TET H57 132 1.611 3.194 0.243 - 4TET C67 133 1.269 3.344 -0.347 - 4TET O7 134 1.195 3.420 -0.406 - 4TET C68 135 1.306 3.216 -0.409 - 4TET C69 136 1.221 3.150 -0.503 - 4TET C70 137 1.249 3.027 -0.558 - 4TET C71 138 1.367 2.958 -0.522 - 4TET C72 139 1.385 2.823 -0.578 - 4TET C73 140 1.510 2.784 -0.631 - 4TET C74 141 1.533 2.648 -0.657 - 4TET C75 142 1.431 2.554 -0.654 - 4TET O8 143 1.470 2.424 -0.689 - 4TET C76 144 1.395 2.325 -0.622 - 4TET C77 145 1.300 2.590 -0.616 - 4TET C78 146 1.284 2.726 -0.580 - 4TET C79 147 1.613 2.881 -0.659 - 4TET C80 148 1.740 2.859 -0.615 - 4TET C81 149 1.836 2.956 -0.637 - 4TET C82 150 1.811 3.069 -0.713 - 4TET C83 151 1.684 3.093 -0.757 - 4TET C84 152 1.583 3.004 -0.722 - 4TET C85 153 1.651 3.218 -0.834 - 4TET N4 154 1.741 3.231 -0.947 - 4TET C86 155 1.674 3.342 -0.745 - 4TET C87 156 1.455 3.020 -0.437 - 4TET C88 157 1.421 3.145 -0.378 - 4TET H58 158 1.124 3.189 -0.529 - 4TET H59 159 1.181 2.972 -0.623 - 4TET H60 160 1.630 2.610 -0.687 - 4TET H61 161 1.298 2.300 -0.665 - 4TET H62 162 1.378 2.352 -0.518 - 4TET H63 163 1.456 2.235 -0.632 - 4TET H64 164 1.221 2.517 -0.610 - 4TET H65 165 1.188 2.758 -0.542 - 4TET H66 166 1.762 2.773 -0.553 - 4TET H67 167 1.934 2.939 -0.592 - 4TET H68 168 1.887 3.144 -0.734 - 4TET H69 169 1.483 3.031 -0.751 - 4TET H70 170 1.545 3.220 -0.861 - 4TET H71 171 1.795 3.145 -0.960 - 4TET H72 172 1.762 3.338 -0.680 - 4TET H73 173 1.589 3.347 -0.677 - 4TET H74 174 1.672 3.434 -0.805 - 4TET H75 175 1.546 2.972 -0.402 - 4TET H76 176 1.495 3.191 -0.313 - 5CAP C89 177 1.744 2.915 0.464 - 5CAP O9 178 1.632 2.857 0.408 - 5CAP H77 179 1.751 2.898 0.572 - 5CAP H78 180 1.738 3.021 0.435 - 5CAP H79 181 1.839 2.877 0.425 - 6CAP C90 182 1.352 3.387 -1.152 - 6CAP C91 183 1.495 3.358 -1.199 - 6CAP C92 184 1.570 3.473 -1.274 - 6CAP C93 185 1.491 3.233 -1.290 - 6CAP O10 186 1.563 3.326 -1.072 - 6CAP C94 187 1.691 3.272 -1.069 - 6CAP O11 188 1.768 3.263 -1.158 - 6CAP H80 189 1.289 3.403 -1.240 - 6CAP H81 190 1.352 3.478 -1.092 - 6CAP H82 191 1.317 3.302 -1.091 - 6CAP H83 192 1.503 3.507 -1.355 - 6CAP H84 193 1.664 3.437 -1.316 - 6CAP H85 194 1.585 3.558 -1.207 - 6CAP H86 195 1.576 3.217 -1.355 - 6CAP H87 196 1.477 3.143 -1.229 - 6CAP H88 197 1.403 3.245 -1.355 - 4.31396 4.31396 4.31396 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174000.0 - 197 - 1TET C1 1 0.829 3.488 0.186 - 1TET O1 2 0.772 3.383 0.161 - 1TET C2 3 0.963 3.488 0.244 - 1TET C3 4 1.016 3.378 0.310 - 1TET C4 5 1.138 3.387 0.372 - 1TET C5 6 1.215 3.508 0.369 - 1TET C6 7 1.339 3.528 0.438 - 1TET C7 8 1.452 3.437 0.427 - 1TET C8 9 1.569 3.466 0.501 - 1TET C9 10 1.584 3.578 0.585 - 1TET O2 11 1.704 3.585 0.657 - 1TET C10 12 1.733 3.707 0.718 - 1TET C11 13 1.477 3.667 0.590 - 1TET C12 14 1.360 3.645 0.512 - 1TET C13 15 1.446 3.326 0.335 - 1TET C14 16 1.420 3.353 0.201 - 1TET C15 17 1.426 3.253 0.102 - 1TET C16 18 1.460 3.124 0.141 - 1TET C17 19 1.492 3.087 0.273 - 1TET C18 20 1.484 3.189 0.367 - 1TET C19 21 1.522 2.945 0.309 - 1TET N1 22 1.652 2.916 0.253 - 1TET C20 23 1.415 2.848 0.269 - 1TET C21 24 1.163 3.621 0.309 - 1TET C22 25 1.036 3.609 0.239 - 1TET H1 26 0.961 3.285 0.316 - 1TET H2 27 1.164 3.293 0.420 - 1TET H3 28 1.651 3.397 0.484 - 1TET H4 29 1.649 3.749 0.774 - 1TET H5 30 1.767 3.776 0.639 - 1TET H6 31 1.810 3.699 0.796 - 1TET H7 32 1.496 3.756 0.649 - 1TET H8 33 1.279 3.718 0.521 - 1TET H9 34 1.385 3.449 0.165 - 1TET H10 35 1.403 3.271 -0.002 - 1TET H11 36 1.462 3.048 0.064 - 1TET H12 37 1.501 3.170 0.473 - 1TET H13 38 1.530 2.948 0.418 - 1TET H14 39 1.695 2.977 0.185 - 1TET H15 40 1.410 2.832 0.161 - 1TET H16 41 1.316 2.880 0.300 - 1TET H17 42 1.427 2.752 0.320 - 1TET H18 43 1.210 3.719 0.307 - 1TET H19 44 0.995 3.704 0.205 - 2TET C23 45 1.722 2.802 0.289 - 2TET O3 46 1.676 2.727 0.370 - 2TET C24 47 1.851 2.767 0.228 - 2TET C25 48 1.922 2.858 0.145 - 2TET C26 49 2.040 2.827 0.087 - 2TET C27 50 2.103 2.706 0.098 - 2TET C28 51 2.229 2.674 0.031 - 2TET C29 52 2.242 2.560 -0.053 - 2TET C30 53 2.369 2.550 -0.116 - 2TET C31 54 2.475 2.641 -0.098 - 2TET O4 55 2.588 2.601 -0.163 - 2TET C32 56 2.711 2.641 -0.102 - 2TET C33 57 2.455 2.754 -0.020 - 2TET C34 58 2.331 2.769 0.042 - 2TET C35 59 2.136 2.459 -0.090 - 2TET C36 60 2.162 2.321 -0.100 - 2TET C37 61 2.060 2.228 -0.132 - 2TET C38 62 1.934 2.274 -0.157 - 2TET C39 63 1.907 2.407 -0.162 - 2TET C40 64 2.008 2.498 -0.122 - 2TET C41 65 1.771 2.455 -0.189 - 2TET N2 66 1.771 2.547 -0.299 - 2TET C42 67 1.704 2.516 -0.059 - 2TET C43 68 2.036 2.613 0.173 - 2TET C44 69 1.917 2.642 0.243 - 2TET H20 70 1.876 2.953 0.121 - 2TET H21 71 2.093 2.899 0.026 - 2TET H22 72 2.386 2.467 -0.185 - 2TET H23 73 2.718 2.747 -0.125 - 2TET H24 74 2.797 2.584 -0.140 - 2TET H25 75 2.709 2.623 0.006 - 2TET H26 76 2.540 2.821 -0.020 - 2TET H27 77 2.318 2.856 0.105 - 2TET H28 78 2.259 2.286 -0.067 - 2TET H29 79 2.081 2.122 -0.126 - 2TET H30 80 1.850 2.208 -0.174 - 2TET H31 81 1.987 2.604 -0.121 - 2TET H32 82 1.715 2.364 -0.212 - 2TET H33 83 1.858 2.589 -0.329 - 2TET H34 84 1.600 2.544 -0.080 - 2TET H35 85 1.760 2.603 -0.025 - 2TET H36 86 1.695 2.439 0.018 - 2TET H37 87 2.083 2.518 0.196 - 2TET H38 88 1.873 2.563 0.302 - 3TET C45 89 1.659 2.592 -0.365 - 3TET O5 90 1.551 2.531 -0.345 - 3TET C46 91 1.676 2.699 -0.463 - 3TET C47 92 1.566 2.771 -0.503 - 3TET C48 93 1.577 2.871 -0.603 - 3TET C49 94 1.697 2.899 -0.666 - 3TET C50 95 1.704 2.999 -0.778 - 3TET C51 96 1.805 3.094 -0.787 - 3TET C52 97 1.814 3.188 -0.894 - 3TET C53 98 1.721 3.183 -0.998 - 3TET O6 99 1.741 3.282 -1.094 - 3TET C54 100 1.658 3.293 -1.207 - 3TET C55 101 1.620 3.090 -0.989 - 3TET C56 102 1.611 2.999 -0.880 - 3TET C57 103 1.902 3.120 -0.677 - 3TET C58 104 2.047 3.121 -0.697 - 3TET C59 105 2.125 3.139 -0.583 - 3TET C60 106 2.074 3.167 -0.456 - 3TET C61 107 1.940 3.175 -0.437 - 3TET C62 108 1.854 3.144 -0.551 - 3TET C63 109 1.878 3.209 -0.307 - 3TET N3 110 1.748 3.139 -0.287 - 3TET C64 111 1.836 3.355 -0.288 - 3TET C65 112 1.807 2.820 -0.628 - 3TET C66 113 1.794 2.721 -0.532 - 3TET H39 114 1.471 2.749 -0.455 - 3TET H40 115 1.492 2.928 -0.639 - 3TET H41 116 1.893 3.261 -0.886 - 3TET H42 117 1.550 3.303 -1.186 - 3TET H43 118 1.668 3.206 -1.272 - 3TET H44 119 1.687 3.382 -1.263 - 3TET H45 120 1.539 3.082 -1.060 - 3TET H46 121 1.536 2.920 -0.879 - 3TET H47 122 2.091 3.098 -0.793 - 3TET H48 123 2.232 3.140 -0.600 - 3TET H49 124 2.147 3.183 -0.377 - 3TET H50 125 1.747 3.148 -0.540 - 3TET H51 126 1.948 3.182 -0.227 - 3TET H52 127 1.684 3.136 -0.367 - 3TET H53 128 1.790 3.377 -0.190 - 3TET H54 129 1.765 3.385 -0.366 - 3TET H55 130 1.919 3.425 -0.291 - 3TET H56 131 1.902 2.828 -0.679 - 3TET H57 132 1.882 2.659 -0.513 - 4TET C67 133 1.712 3.057 -0.182 - 4TET O7 134 1.779 3.050 -0.085 - 4TET C68 135 1.587 2.984 -0.188 - 4TET C69 136 1.564 2.865 -0.119 - 4TET C70 137 1.441 2.800 -0.136 - 4TET C71 138 1.336 2.855 -0.221 - 4TET C72 139 1.213 2.783 -0.231 - 4TET C73 140 1.090 2.843 -0.209 - 4TET C74 141 0.973 2.760 -0.227 - 4TET C75 142 0.985 2.624 -0.258 - 4TET O8 143 0.862 2.564 -0.274 - 4TET C76 144 0.857 2.424 -0.231 - 4TET C77 145 1.110 2.570 -0.275 - 4TET C78 146 1.220 2.651 -0.272 - 4TET C79 147 1.063 2.977 -0.146 - 4TET C80 148 1.139 3.011 -0.030 - 4TET C81 149 1.106 3.136 0.036 - 4TET C82 150 1.011 3.225 -0.020 - 4TET C83 151 0.938 3.188 -0.134 - 4TET C84 152 0.962 3.062 -0.194 - 4TET C85 153 0.844 3.285 -0.198 - 4TET N4 154 0.716 3.220 -0.216 - 4TET C86 155 0.911 3.328 -0.330 - 4TET C87 156 1.356 2.967 -0.290 - 4TET C88 157 1.482 3.029 -0.275 - 4TET H58 158 1.641 2.828 -0.052 - 4TET H59 159 1.419 2.711 -0.080 - 4TET H60 160 0.874 2.802 -0.216 - 4TET H61 161 0.900 2.417 -0.131 - 4TET H62 162 0.909 2.350 -0.293 - 4TET H63 163 0.756 2.385 -0.229 - 4TET H64 164 1.123 2.466 -0.301 - 4TET H65 165 1.317 2.606 -0.286 - 4TET H66 166 1.231 2.960 -0.003 - 4TET H67 167 1.168 3.161 0.122 - 4TET H68 168 0.997 3.316 0.037 - 4TET H69 169 0.910 3.034 -0.285 - 4TET H70 170 0.828 3.377 -0.141 - 4TET H71 171 0.710 3.120 -0.195 - 4TET H72 172 1.012 3.360 -0.310 - 4TET H73 173 0.856 3.410 -0.379 - 4TET H74 174 0.926 3.249 -0.405 - 4TET H75 175 1.276 3.004 -0.354 - 4TET H76 176 1.494 3.127 -0.321 - 5CAP C89 177 0.664 3.611 0.069 - 5CAP O9 178 0.783 3.614 0.148 - 5CAP H77 179 0.622 3.712 0.067 - 5CAP H78 180 0.585 3.550 0.110 - 5CAP H79 181 0.685 3.572 -0.031 - 6CAP C90 182 0.280 3.116 -0.090 - 6CAP C91 183 0.363 3.238 -0.126 - 6CAP C92 184 0.355 3.343 -0.018 - 6CAP C93 185 0.306 3.294 -0.256 - 6CAP O10 186 0.498 3.193 -0.153 - 6CAP C94 187 0.595 3.281 -0.193 - 6CAP O11 188 0.587 3.404 -0.203 - 6CAP H80 189 0.262 3.048 -0.172 - 6CAP H81 190 0.184 3.140 -0.044 - 6CAP H82 191 0.332 3.054 -0.017 - 6CAP H83 192 0.403 3.308 0.075 - 6CAP H84 193 0.253 3.364 0.017 - 6CAP H85 194 0.402 3.436 -0.050 - 6CAP H86 195 0.207 3.337 -0.240 - 6CAP H87 196 0.366 3.374 -0.301 - 6CAP H88 197 0.297 3.215 -0.331 - 4.33903 4.33903 4.33903 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206000.0 - 197 - 1TET C1 1 1.363 2.388 0.473 - 1TET O1 2 1.469 2.333 0.434 - 1TET C2 3 1.352 2.408 0.622 - 1TET C3 4 1.451 2.391 0.717 - 1TET C4 5 1.426 2.413 0.851 - 1TET C5 6 1.293 2.442 0.900 - 1TET C6 7 1.270 2.443 1.044 - 1TET C7 8 1.198 2.551 1.111 - 1TET C8 9 1.197 2.549 1.253 - 1TET C9 10 1.260 2.449 1.327 - 1TET O2 11 1.272 2.444 1.466 - 1TET C10 12 1.195 2.542 1.534 - 1TET C11 13 1.326 2.342 1.261 - 1TET C12 14 1.339 2.347 1.125 - 1TET C13 15 1.149 2.677 1.050 - 1TET C14 16 1.015 2.705 1.053 - 1TET C15 17 0.960 2.820 0.994 - 1TET C16 18 1.047 2.904 0.934 - 1TET C17 19 1.186 2.881 0.929 - 1TET C18 20 1.234 2.763 0.985 - 1TET C19 21 1.277 2.976 0.852 - 1TET N1 22 1.342 2.902 0.745 - 1TET C20 23 1.381 3.034 0.941 - 1TET C21 24 1.193 2.462 0.807 - 1TET C22 25 1.221 2.447 0.669 - 1TET H1 26 1.550 2.370 0.677 - 1TET H2 27 1.506 2.393 0.922 - 1TET H3 28 1.145 2.632 1.300 - 1TET H4 29 1.089 2.534 1.512 - 1TET H5 30 1.225 2.644 1.506 - 1TET H6 31 1.215 2.536 1.642 - 1TET H7 32 1.382 2.266 1.314 - 1TET H8 33 1.397 2.274 1.071 - 1TET H9 34 0.950 2.625 1.090 - 1TET H10 35 0.852 2.832 0.993 - 1TET H11 36 1.013 2.996 0.887 - 1TET H12 37 1.342 2.749 0.984 - 1TET H13 38 1.207 3.047 0.806 - 1TET H14 39 1.329 2.801 0.736 - 1TET H15 40 1.436 3.108 0.882 - 1TET H16 41 1.457 2.963 0.976 - 1TET H17 42 1.337 3.076 1.032 - 1TET H18 43 1.095 2.478 0.846 - 1TET H19 44 1.131 2.449 0.608 - 2TET C23 45 1.406 2.957 0.638 - 2TET O3 46 1.404 3.078 0.624 - 2TET C24 47 1.469 2.875 0.535 - 2TET C25 48 1.464 2.917 0.399 - 2TET C26 49 1.542 2.847 0.305 - 2TET C27 50 1.619 2.728 0.336 - 2TET C28 51 1.700 2.656 0.231 - 2TET C29 52 1.761 2.726 0.116 - 2TET C30 53 1.820 2.654 0.010 - 2TET C31 54 1.809 2.512 0.006 - 2TET O4 55 1.848 2.441 -0.105 - 2TET C32 56 1.957 2.493 -0.185 - 2TET C33 57 1.743 2.448 0.113 - 2TET C34 58 1.694 2.514 0.223 - 2TET C35 59 1.789 2.867 0.113 - 2TET C36 60 1.851 2.931 0.222 - 2TET C37 61 1.891 3.064 0.215 - 2TET C38 62 1.862 3.147 0.102 - 2TET C39 63 1.803 3.080 -0.011 - 2TET C40 64 1.763 2.944 0.003 - 2TET C41 65 1.786 3.164 -0.140 - 2TET N2 66 1.687 3.111 -0.232 - 2TET C42 67 1.917 3.175 -0.219 - 2TET C43 68 1.623 2.694 0.470 - 2TET C44 69 1.543 2.763 0.569 - 2TET H20 70 1.394 2.997 0.375 - 2TET H21 71 1.548 2.887 0.204 - 2TET H22 72 1.880 2.715 -0.057 - 2TET H23 73 2.027 2.555 -0.130 - 2TET H24 74 1.914 2.555 -0.265 - 2TET H25 75 2.005 2.407 -0.232 - 2TET H26 76 1.732 2.340 0.108 - 2TET H27 77 1.645 2.454 0.299 - 2TET H28 78 1.873 2.880 0.316 - 2TET H29 79 1.946 3.115 0.294 - 2TET H30 80 1.888 3.253 0.102 - 2TET H31 81 1.714 2.892 -0.079 - 2TET H32 82 1.760 3.264 -0.104 - 2TET H33 83 1.726 3.039 -0.294 - 2TET H34 84 1.947 3.081 -0.265 - 2TET H35 85 1.997 3.197 -0.148 - 2TET H36 86 1.921 3.255 -0.294 - 2TET H37 87 1.670 2.600 0.497 - 2TET H38 88 1.544 2.722 0.668 - 3TET C45 89 1.553 3.142 -0.234 - 3TET O5 90 1.510 3.237 -0.170 - 3TET C46 91 1.470 3.070 -0.329 - 3TET C47 92 1.364 3.137 -0.385 - 3TET C48 93 1.279 3.074 -0.477 - 3TET C49 94 1.306 2.946 -0.521 - 3TET C50 95 1.217 2.884 -0.623 - 3TET C51 96 1.268 2.800 -0.726 - 3TET C52 97 1.180 2.724 -0.795 - 3TET C53 98 1.040 2.738 -0.788 - 3TET O6 99 0.962 2.665 -0.874 - 3TET C54 100 0.827 2.643 -0.821 - 3TET C55 101 0.992 2.830 -0.699 - 3TET C56 102 1.078 2.895 -0.612 - 3TET C57 103 1.413 2.781 -0.750 - 3TET C58 104 1.468 2.653 -0.750 - 3TET C59 105 1.600 2.632 -0.788 - 3TET C60 106 1.670 2.746 -0.832 - 3TET C61 107 1.620 2.876 -0.823 - 3TET C62 108 1.490 2.893 -0.779 - 3TET C63 109 1.700 2.998 -0.873 - 3TET N3 110 1.670 3.125 -0.810 - 3TET C64 111 1.675 3.015 -1.024 - 3TET C65 112 1.405 2.864 -0.453 - 3TET C66 113 1.494 2.927 -0.363 - 3TET H39 114 1.353 3.242 -0.357 - 3TET H40 115 1.202 3.136 -0.522 - 3TET H41 116 1.213 2.650 -0.867 - 3TET H42 117 0.762 2.730 -0.838 - 3TET H43 118 0.815 2.610 -0.717 - 3TET H44 119 0.776 2.568 -0.883 - 3TET H45 120 0.887 2.851 -0.685 - 3TET H46 121 1.030 2.957 -0.535 - 3TET H47 122 1.411 2.565 -0.723 - 3TET H48 123 1.636 2.530 -0.800 - 3TET H49 124 1.768 2.734 -0.877 - 3TET H50 125 1.446 2.993 -0.778 - 3TET H51 126 1.804 2.976 -0.849 - 3TET H52 127 1.599 3.187 -0.848 - 3TET H53 128 1.752 3.078 -1.070 - 3TET H54 129 1.582 3.068 -1.049 - 3TET H55 130 1.673 2.916 -1.071 - 3TET H56 131 1.414 2.759 -0.477 - 3TET H57 132 1.577 2.870 -0.321 - 4TET C67 133 1.717 3.166 -0.688 - 4TET O7 134 1.806 3.103 -0.635 - 4TET C68 135 1.656 3.287 -0.628 - 4TET C69 136 1.723 3.342 -0.523 - 4TET C70 137 1.665 3.446 -0.446 - 4TET C71 138 1.547 3.502 -0.488 - 4TET C72 139 1.490 3.620 -0.407 - 4TET C73 140 1.464 3.744 -0.475 - 4TET C74 141 1.401 3.845 -0.398 - 4TET C75 142 1.377 3.831 -0.261 - 4TET O8 143 1.322 3.946 -0.208 - 4TET C76 144 1.290 3.936 -0.071 - 4TET C77 145 1.408 3.711 -0.193 - 4TET C78 146 1.465 3.607 -0.270 - 4TET C79 147 1.487 3.781 -0.619 - 4TET C80 148 1.406 3.875 -0.684 - 4TET C81 149 1.430 3.907 -0.816 - 4TET C82 150 1.535 3.854 -0.892 - 4TET C83 151 1.614 3.757 -0.831 - 4TET C84 152 1.587 3.724 -0.697 - 4TET C85 153 1.717 3.690 -0.913 - 4TET N4 154 1.710 3.542 -0.911 - 4TET C86 155 1.858 3.715 -0.865 - 4TET C87 156 1.474 3.444 -0.598 - 4TET C88 157 1.531 3.335 -0.665 - 4TET H58 158 1.819 3.306 -0.489 - 4TET H59 159 1.723 3.491 -0.366 - 4TET H60 160 1.381 3.944 -0.438 - 4TET H61 161 1.198 3.881 -0.050 - 4TET H62 162 1.272 4.036 -0.030 - 4TET H63 163 1.372 3.893 -0.013 - 4TET H64 164 1.393 3.702 -0.086 - 4TET H65 165 1.493 3.513 -0.226 - 4TET H66 166 1.321 3.918 -0.632 - 4TET H67 167 1.354 3.975 -0.856 - 4TET H68 168 1.538 3.870 -0.998 - 4TET H69 169 1.660 3.654 -0.655 - 4TET H70 170 1.714 3.721 -1.018 - 4TET H71 171 1.718 3.493 -0.822 - 4TET H72 172 1.928 3.662 -0.929 - 4TET H73 173 1.864 3.670 -0.765 - 4TET H74 174 1.882 3.821 -0.866 - 4TET H75 175 1.377 3.480 -0.628 - 4TET H76 176 1.474 3.297 -0.749 - 5CAP C89 177 1.298 2.462 0.246 - 5CAP O9 178 1.268 2.441 0.389 - 5CAP H77 179 1.389 2.407 0.218 - 5CAP H78 180 1.315 2.569 0.229 - 5CAP H79 181 1.216 2.426 0.184 - 6CAP C90 182 1.350 3.488 -1.101 - 6CAP C91 183 1.480 3.475 -1.183 - 6CAP C92 184 1.471 3.558 -1.311 - 6CAP C93 185 1.497 3.330 -1.225 - 6CAP O10 186 1.596 3.532 -1.114 - 6CAP C94 187 1.632 3.472 -0.993 - 6CAP O11 188 1.618 3.355 -0.964 - 6CAP H80 189 1.320 3.589 -1.076 - 6CAP H81 190 1.369 3.438 -1.006 - 6CAP H82 191 1.270 3.435 -1.153 - 6CAP H83 192 1.373 3.543 -1.356 - 6CAP H84 193 1.537 3.513 -1.386 - 6CAP H85 194 1.504 3.660 -1.292 - 6CAP H86 195 1.601 3.314 -1.251 - 6CAP H87 196 1.472 3.254 -1.151 - 6CAP H88 197 1.434 3.312 -1.313 - 4.33602 4.33602 4.33602 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216000.0 - 197 - 1TET C1 1 2.037 3.494 0.910 - 1TET O1 2 2.064 3.612 0.901 - 1TET C2 3 1.900 3.454 0.902 - 1TET C3 4 1.862 3.319 0.920 - 1TET C4 5 1.734 3.275 0.910 - 1TET C5 6 1.629 3.368 0.874 - 1TET C6 7 1.492 3.322 0.873 - 1TET C7 8 1.400 3.346 0.766 - 1TET C8 9 1.264 3.319 0.783 - 1TET C9 10 1.218 3.259 0.902 - 1TET O2 11 1.091 3.220 0.920 - 1TET C10 12 0.985 3.305 0.866 - 1TET C11 13 1.306 3.228 1.005 - 1TET C12 14 1.445 3.261 0.990 - 1TET C13 15 1.448 3.394 0.629 - 1TET C14 16 1.368 3.487 0.555 - 1TET C15 17 1.414 3.541 0.427 - 1TET C16 18 1.539 3.500 0.378 - 1TET C17 19 1.612 3.402 0.450 - 1TET C18 20 1.567 3.350 0.567 - 1TET C19 21 1.747 3.363 0.392 - 1TET N1 22 1.754 3.216 0.371 - 1TET C20 23 1.853 3.413 0.486 - 1TET C21 24 1.662 3.503 0.853 - 1TET C22 25 1.800 3.550 0.872 - 1TET H1 26 1.942 3.247 0.938 - 1TET H2 27 1.715 3.169 0.922 - 1TET H3 28 1.202 3.340 0.696 - 1TET H4 29 1.013 3.411 0.876 - 1TET H5 30 0.890 3.294 0.920 - 1TET H6 31 0.962 3.280 0.761 - 1TET H7 32 1.272 3.190 1.101 - 1TET H8 33 1.506 3.251 1.078 - 1TET H9 34 1.273 3.522 0.594 - 1TET H10 35 1.350 3.616 0.379 - 1TET H11 36 1.578 3.533 0.283 - 1TET H12 37 1.623 3.274 0.619 - 1TET H13 38 1.760 3.410 0.295 - 1TET H14 39 1.678 3.163 0.412 - 1TET H15 40 1.833 3.507 0.538 - 1TET H16 41 1.944 3.428 0.426 - 1TET H17 42 1.873 3.339 0.564 - 1TET H18 43 1.591 3.572 0.807 - 1TET H19 44 1.821 3.654 0.854 - 2TET C23 45 1.858 3.156 0.311 - 2TET O3 46 1.958 3.224 0.282 - 2TET C24 47 1.865 3.006 0.310 - 2TET C25 48 1.966 2.937 0.234 - 2TET C26 49 1.978 2.801 0.219 - 2TET C27 50 1.875 2.719 0.277 - 2TET C28 51 1.875 2.572 0.266 - 2TET C29 52 1.905 2.501 0.143 - 2TET C30 53 1.914 2.360 0.149 - 2TET C31 54 1.903 2.291 0.266 - 2TET O4 55 1.940 2.156 0.287 - 2TET C32 56 1.991 2.075 0.179 - 2TET C33 57 1.869 2.355 0.383 - 2TET C34 58 1.865 2.497 0.383 - 2TET C35 59 1.916 2.575 0.021 - 2TET C36 60 2.023 2.562 -0.070 - 2TET C37 61 2.026 2.634 -0.190 - 2TET C38 62 1.923 2.724 -0.220 - 2TET C39 63 1.816 2.736 -0.136 - 2TET C40 64 1.808 2.658 -0.020 - 2TET C41 65 1.707 2.839 -0.159 - 2TET N2 66 1.689 2.888 -0.296 - 2TET C42 67 1.737 2.955 -0.062 - 2TET C43 68 1.765 2.779 0.343 - 2TET C44 69 1.765 2.920 0.357 - 2TET H20 70 2.037 3.002 0.183 - 2TET H21 71 2.063 2.762 0.164 - 2TET H22 72 1.950 2.312 0.058 - 2TET H23 73 2.099 2.086 0.166 - 2TET H24 74 1.929 2.084 0.089 - 2TET H25 75 1.969 1.973 0.212 - 2TET H26 76 1.850 2.291 0.468 - 2TET H27 77 1.846 2.552 0.474 - 2TET H28 78 2.110 2.500 -0.050 - 2TET H29 79 2.114 2.625 -0.253 - 2TET H30 80 1.919 2.790 -0.306 - 2TET H31 81 1.730 2.683 0.052 - 2TET H32 82 1.613 2.793 -0.126 - 2TET H33 83 1.744 2.967 -0.329 - 2TET H34 84 1.658 3.030 -0.065 - 2TET H35 85 1.829 2.998 -0.105 - 2TET H36 86 1.747 2.929 0.044 - 2TET H37 87 1.683 2.728 0.390 - 2TET H38 88 1.684 2.965 0.414 - 3TET C45 89 1.603 2.822 -0.383 - 3TET O5 90 1.540 2.725 -0.343 - 3TET C46 91 1.614 2.848 -0.528 - 3TET C47 92 1.519 2.796 -0.609 - 3TET C48 93 1.519 2.827 -0.744 - 3TET C49 94 1.613 2.908 -0.802 - 3TET C50 95 1.626 2.930 -0.950 - 3TET C51 96 1.644 3.060 -1.007 - 3TET C52 97 1.664 3.068 -1.140 - 3TET C53 98 1.660 2.956 -1.230 - 3TET O6 99 1.660 2.977 -1.371 - 3TET C54 100 1.701 2.861 -1.448 - 3TET C55 101 1.647 2.830 -1.173 - 3TET C56 102 1.620 2.823 -1.033 - 3TET C57 103 1.635 3.192 -0.933 - 3TET C58 104 1.726 3.297 -0.956 - 3TET C59 105 1.716 3.419 -0.902 - 3TET C60 106 1.610 3.446 -0.811 - 3TET C61 107 1.519 3.345 -0.772 - 3TET C62 108 1.528 3.220 -0.838 - 3TET C63 109 1.410 3.385 -0.676 - 3TET N3 110 1.353 3.262 -0.618 - 3TET C64 111 1.295 3.444 -0.747 - 3TET C65 112 1.706 2.965 -0.715 - 3TET C66 113 1.703 2.942 -0.581 - 3TET H39 114 1.437 2.737 -0.568 - 3TET H40 115 1.442 2.779 -0.803 - 3TET H41 116 1.677 3.162 -1.194 - 3TET H42 117 1.722 2.894 -1.551 - 3TET H43 118 1.618 2.790 -1.443 - 3TET H44 119 1.794 2.820 -1.409 - 3TET H45 120 1.643 2.737 -1.229 - 3TET H46 121 1.596 2.723 -1.000 - 3TET H47 122 1.817 3.271 -1.008 - 3TET H48 123 1.779 3.501 -0.932 - 3TET H49 124 1.603 3.543 -0.763 - 3TET H50 125 1.454 3.141 -0.823 - 3TET H51 126 1.445 3.458 -0.603 - 3TET H52 127 1.267 3.228 -0.662 - 3TET H53 128 1.315 3.551 -0.761 - 3TET H54 129 1.209 3.441 -0.680 - 3TET H55 130 1.271 3.399 -0.844 - 3TET H56 131 1.780 3.033 -0.755 - 3TET H57 132 1.767 2.993 -0.508 - 4TET C67 133 1.381 3.214 -0.492 - 4TET O7 134 1.453 3.285 -0.425 - 4TET C68 135 1.327 3.088 -0.431 - 4TET C69 136 1.353 3.046 -0.299 - 4TET C70 137 1.291 2.924 -0.249 - 4TET C71 138 1.203 2.847 -0.328 - 4TET C72 139 1.141 2.727 -0.266 - 4TET C73 140 1.002 2.698 -0.265 - 4TET C74 141 0.962 2.576 -0.201 - 4TET C75 142 1.045 2.479 -0.145 - 4TET O8 143 0.998 2.360 -0.093 - 4TET C76 144 1.074 2.295 0.010 - 4TET C77 145 1.183 2.509 -0.152 - 4TET C78 146 1.226 2.635 -0.205 - 4TET C79 147 0.898 2.788 -0.319 - 4TET C80 148 0.775 2.730 -0.370 - 4TET C81 149 0.670 2.806 -0.418 - 4TET C82 150 0.679 2.948 -0.424 - 4TET C83 151 0.796 3.007 -0.371 - 4TET C84 152 0.904 2.930 -0.322 - 4TET C85 153 0.809 3.159 -0.381 - 4TET N4 154 0.932 3.173 -0.461 - 4TET C86 155 0.823 3.226 -0.242 - 4TET C87 156 1.182 2.888 -0.462 - 4TET C88 157 1.241 3.005 -0.513 - 4TET H58 158 1.418 3.105 -0.236 - 4TET H59 159 1.307 2.895 -0.145 - 4TET H60 160 0.858 2.550 -0.189 - 4TET H61 161 1.011 2.216 0.052 - 4TET H62 162 1.092 2.367 0.091 - 4TET H63 163 1.168 2.246 -0.018 - 4TET H64 164 1.257 2.436 -0.122 - 4TET H65 165 1.335 2.642 -0.212 - 4TET H66 166 0.767 2.622 -0.372 - 4TET H67 167 0.581 2.767 -0.467 - 4TET H68 168 0.597 3.013 -0.456 - 4TET H69 169 0.986 2.984 -0.276 - 4TET H70 170 0.728 3.201 -0.440 - 4TET H71 171 1.016 3.189 -0.405 - 4TET H72 172 0.839 3.334 -0.245 - 4TET H73 173 0.907 3.182 -0.187 - 4TET H74 174 0.733 3.204 -0.182 - 4TET H75 175 1.116 2.833 -0.528 - 4TET H76 176 1.219 3.027 -0.616 - 5CAP C89 177 2.269 3.430 0.914 - 5CAP O9 178 2.131 3.393 0.933 - 5CAP H77 179 2.276 3.501 0.831 - 5CAP H78 180 2.318 3.338 0.879 - 5CAP H79 181 2.314 3.467 1.007 - 6CAP C90 182 0.680 3.259 -0.852 - 6CAP C91 183 0.826 3.256 -0.802 - 6CAP C92 184 0.883 3.395 -0.809 - 6CAP C93 185 0.900 3.161 -0.894 - 6CAP O10 186 0.818 3.217 -0.662 - 6CAP C94 187 0.935 3.205 -0.593 - 6CAP O11 188 1.050 3.221 -0.638 - 6CAP H80 189 0.627 3.349 -0.820 - 6CAP H81 190 0.628 3.167 -0.821 - 6CAP H82 191 0.681 3.261 -0.962 - 6CAP H83 192 0.990 3.395 -0.786 - 6CAP H84 193 0.830 3.456 -0.736 - 6CAP H85 194 0.871 3.439 -0.907 - 6CAP H86 195 1.005 3.151 -0.865 - 6CAP H87 196 0.855 3.061 -0.884 - 6CAP H88 197 0.903 3.192 -0.999 - 4.33184 4.33184 4.33184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226000.0 - 197 - 1TET C1 1 1.600 2.908 -0.021 - 1TET O1 2 1.560 2.805 -0.072 - 1TET C2 3 1.501 2.969 0.083 - 1TET C3 4 1.375 2.909 0.113 - 1TET C4 5 1.287 2.966 0.200 - 1TET C5 6 1.320 3.085 0.259 - 1TET C6 7 1.217 3.151 0.337 - 1TET C7 8 1.237 3.205 0.469 - 1TET C8 9 1.143 3.288 0.526 - 1TET C9 10 1.026 3.316 0.465 - 1TET O2 11 0.934 3.400 0.525 - 1TET C10 12 0.979 3.492 0.623 - 1TET C11 13 0.997 3.247 0.350 - 1TET C12 14 1.092 3.175 0.277 - 1TET C13 15 1.361 3.181 0.544 - 1TET C14 16 1.440 3.288 0.578 - 1TET C15 17 1.554 3.267 0.658 - 1TET C16 18 1.593 3.142 0.698 - 1TET C17 19 1.518 3.031 0.661 - 1TET C18 20 1.403 3.057 0.578 - 1TET C19 21 1.551 2.888 0.701 - 1TET N1 22 1.594 2.822 0.583 - 1TET C20 23 1.442 2.816 0.775 - 1TET C21 24 1.446 3.144 0.237 - 1TET C22 25 1.530 3.091 0.138 - 1TET H1 26 1.342 2.824 0.054 - 1TET H2 27 1.189 2.921 0.214 - 1TET H3 28 1.168 3.324 0.626 - 1TET H4 29 0.901 3.566 0.645 - 1TET H5 30 1.062 3.551 0.582 - 1TET H6 31 1.006 3.446 0.719 - 1TET H7 32 0.900 3.269 0.305 - 1TET H8 33 1.076 3.133 0.179 - 1TET H9 34 1.411 3.387 0.544 - 1TET H10 35 1.614 3.355 0.682 - 1TET H11 36 1.682 3.129 0.759 - 1TET H12 37 1.341 2.974 0.547 - 1TET H13 38 1.641 2.893 0.764 - 1TET H14 39 1.585 2.882 0.501 - 1TET H15 40 1.407 2.865 0.867 - 1TET H16 41 1.471 2.714 0.804 - 1TET H17 42 1.349 2.810 0.718 - 1TET H18 43 1.480 3.240 0.275 - 1TET H19 44 1.619 3.150 0.118 - 2TET C23 45 1.674 2.710 0.564 - 2TET O3 46 1.710 2.647 0.661 - 2TET C24 47 1.749 2.702 0.440 - 2TET C25 48 1.839 2.596 0.408 - 2TET C26 49 1.914 2.589 0.290 - 2TET C27 50 1.917 2.702 0.204 - 2TET C28 51 2.007 2.716 0.085 - 2TET C29 52 2.019 2.626 -0.017 - 2TET C30 53 2.121 2.637 -0.113 - 2TET C31 54 2.207 2.744 -0.107 - 2TET O4 55 2.311 2.754 -0.200 - 2TET C32 56 2.348 2.888 -0.235 - 2TET C33 57 2.189 2.840 -0.008 - 2TET C34 58 2.090 2.826 0.087 - 2TET C35 59 1.931 2.510 -0.030 - 2TET C36 60 1.971 2.382 -0.067 - 2TET C37 61 1.877 2.284 -0.093 - 2TET C38 62 1.739 2.303 -0.065 - 2TET C39 63 1.698 2.426 -0.015 - 2TET C40 64 1.787 2.528 -0.004 - 2TET C41 65 1.548 2.451 0.022 - 2TET N2 66 1.493 2.504 -0.100 - 2TET C42 67 1.522 2.548 0.133 - 2TET C43 68 1.831 2.808 0.234 - 2TET C44 69 1.748 2.808 0.343 - 2TET H20 70 1.856 2.513 0.476 - 2TET H21 71 1.975 2.502 0.270 - 2TET H22 72 2.127 2.572 -0.200 - 2TET H23 73 2.403 2.942 -0.157 - 2TET H24 74 2.268 2.955 -0.268 - 2TET H25 75 2.411 2.883 -0.325 - 2TET H26 76 2.255 2.926 0.006 - 2TET H27 77 2.083 2.903 0.164 - 2TET H28 78 2.077 2.364 -0.084 - 2TET H29 79 1.911 2.188 -0.129 - 2TET H30 80 1.664 2.225 -0.068 - 2TET H31 81 1.749 2.626 0.024 - 2TET H32 82 1.498 2.358 0.051 - 2TET H33 83 1.525 2.598 -0.123 - 2TET H34 84 1.548 2.648 0.098 - 2TET H35 85 1.588 2.509 0.212 - 2TET H36 86 1.420 2.543 0.169 - 2TET H37 87 1.836 2.896 0.172 - 2TET H38 88 1.673 2.886 0.354 - 3TET C45 89 1.417 2.441 -0.192 - 3TET O5 90 1.362 2.332 -0.161 - 3TET C46 91 1.386 2.501 -0.325 - 3TET C47 92 1.410 2.637 -0.341 - 3TET C48 93 1.372 2.692 -0.464 - 3TET C49 94 1.311 2.612 -0.568 - 3TET C50 95 1.267 2.675 -0.693 - 3TET C51 96 1.343 2.770 -0.762 - 3TET C52 97 1.293 2.820 -0.882 - 3TET C53 98 1.169 2.788 -0.936 - 3TET O6 99 1.134 2.864 -1.047 - 3TET C54 100 1.003 2.856 -1.094 - 3TET C55 101 1.086 2.697 -0.865 - 3TET C56 102 1.138 2.638 -0.742 - 3TET C57 103 1.479 2.807 -0.728 - 3TET C58 104 1.576 2.713 -0.698 - 3TET C59 105 1.706 2.746 -0.658 - 3TET C60 106 1.739 2.880 -0.659 - 3TET C61 107 1.651 2.982 -0.698 - 3TET C62 108 1.525 2.941 -0.734 - 3TET C63 109 1.691 3.127 -0.685 - 3TET N3 110 1.630 3.187 -0.563 - 3TET C64 111 1.647 3.207 -0.809 - 3TET C65 112 1.295 2.476 -0.548 - 3TET C66 113 1.329 2.424 -0.424 - 3TET H39 114 1.450 2.705 -0.265 - 3TET H40 115 1.396 2.795 -0.485 - 3TET H41 116 1.350 2.890 -0.943 - 3TET H42 117 1.000 2.914 -1.186 - 3TET H43 118 0.937 2.895 -1.016 - 3TET H44 119 0.978 2.752 -1.115 - 3TET H45 120 0.991 2.667 -0.907 - 3TET H46 121 1.077 2.562 -0.693 - 3TET H47 122 1.545 2.609 -0.696 - 3TET H48 123 1.774 2.666 -0.633 - 3TET H49 124 1.838 2.915 -0.632 - 3TET H50 125 1.456 3.017 -0.770 - 3TET H51 126 1.799 3.135 -0.669 - 3TET H52 127 1.533 3.166 -0.543 - 3TET H53 128 1.689 3.307 -0.808 - 3TET H54 129 1.540 3.229 -0.798 - 3TET H55 130 1.662 3.154 -0.903 - 3TET H56 131 1.247 2.414 -0.622 - 3TET H57 132 1.307 2.318 -0.419 - 4TET C67 133 1.687 3.288 -0.494 - 4TET O7 134 1.778 3.343 -0.541 - 4TET C68 135 1.636 3.328 -0.359 - 4TET C69 136 1.705 3.430 -0.285 - 4TET C70 137 1.649 3.473 -0.165 - 4TET C71 138 1.527 3.424 -0.113 - 4TET C72 139 1.474 3.466 0.023 - 4TET C73 140 1.338 3.489 0.052 - 4TET C74 141 1.302 3.525 0.190 - 4TET C75 142 1.405 3.542 0.281 - 4TET O8 143 1.372 3.598 0.404 - 4TET C76 144 1.296 3.720 0.404 - 4TET C77 145 1.536 3.520 0.252 - 4TET C78 146 1.574 3.474 0.126 - 4TET C79 147 1.233 3.477 -0.052 - 4TET C80 148 1.126 3.393 -0.017 - 4TET C81 149 1.019 3.367 -0.102 - 4TET C82 150 1.018 3.425 -0.229 - 4TET C83 151 1.127 3.502 -0.265 - 4TET C84 152 1.234 3.529 -0.176 - 4TET C85 153 1.155 3.555 -0.407 - 4TET N4 154 1.262 3.479 -0.462 - 4TET C86 155 1.184 3.704 -0.419 - 4TET C87 156 1.466 3.318 -0.182 - 4TET C88 157 1.527 3.263 -0.299 - 4TET H58 158 1.793 3.476 -0.329 - 4TET H59 159 1.700 3.554 -0.115 - 4TET H60 160 1.195 3.532 0.212 - 4TET H61 161 1.333 3.796 0.471 - 4TET H62 162 1.193 3.700 0.436 - 4TET H63 163 1.284 3.757 0.301 - 4TET H64 164 1.604 3.537 0.335 - 4TET H65 165 1.676 3.442 0.106 - 4TET H66 166 1.113 3.347 0.081 - 4TET H67 167 0.932 3.312 -0.066 - 4TET H68 168 0.933 3.406 -0.293 - 4TET H69 169 1.325 3.578 -0.209 - 4TET H70 170 1.070 3.531 -0.472 - 4TET H71 171 1.345 3.470 -0.402 - 4TET H72 172 1.270 3.731 -0.356 - 4TET H73 173 1.106 3.766 -0.374 - 4TET H74 174 1.198 3.742 -0.520 - 4TET H75 175 1.376 3.274 -0.142 - 4TET H76 176 1.467 3.194 -0.356 - 5CAP C89 177 1.793 2.920 -0.153 - 5CAP O9 178 1.719 2.965 -0.037 - 5CAP H77 179 1.827 2.817 -0.138 - 5CAP H78 180 1.884 2.979 -0.164 - 5CAP H79 181 1.736 2.929 -0.245 - 6CAP C90 182 1.192 3.285 -0.826 - 6CAP C91 183 1.111 3.246 -0.704 - 6CAP C92 184 1.137 3.098 -0.661 - 6CAP C93 185 0.960 3.249 -0.737 - 6CAP O10 186 1.130 3.340 -0.599 - 6CAP C94 187 1.249 3.370 -0.543 - 6CAP O11 188 1.354 3.308 -0.553 - 6CAP H80 189 1.298 3.289 -0.800 - 6CAP H81 190 1.169 3.387 -0.861 - 6CAP H82 191 1.180 3.216 -0.909 - 6CAP H83 192 1.068 3.067 -0.583 - 6CAP H84 193 1.242 3.092 -0.628 - 6CAP H85 194 1.127 3.037 -0.751 - 6CAP H86 195 0.899 3.224 -0.651 - 6CAP H87 196 0.941 3.354 -0.765 - 6CAP H88 197 0.936 3.182 -0.820 - 4.32795 4.32795 4.32795 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230000.0 - 197 - 1TET C1 1 0.632 2.700 0.516 - 1TET O1 2 0.587 2.791 0.587 - 1TET C2 3 0.721 2.607 0.583 - 1TET C3 4 0.760 2.498 0.513 - 1TET C4 5 0.856 2.413 0.560 - 1TET C5 6 0.921 2.434 0.687 - 1TET C6 7 1.016 2.335 0.740 - 1TET C7 8 1.125 2.281 0.663 - 1TET C8 9 1.199 2.176 0.719 - 1TET C9 10 1.176 2.124 0.852 - 1TET O2 11 1.258 2.030 0.897 - 1TET C10 12 1.268 1.988 1.031 - 1TET C11 13 1.071 2.179 0.919 - 1TET C12 14 0.986 2.282 0.872 - 1TET C13 15 1.152 2.312 0.521 - 1TET C14 16 1.159 2.213 0.425 - 1TET C15 17 1.175 2.248 0.288 - 1TET C16 18 1.190 2.378 0.249 - 1TET C17 19 1.189 2.482 0.339 - 1TET C18 20 1.170 2.442 0.472 - 1TET C19 21 1.214 2.625 0.288 - 1TET N1 22 1.362 2.651 0.306 - 1TET C20 23 1.146 2.736 0.370 - 1TET C21 24 0.886 2.550 0.761 - 1TET C22 25 0.782 2.630 0.712 - 1TET H1 26 0.714 2.475 0.417 - 1TET H2 27 0.883 2.327 0.500 - 1TET H3 28 1.271 2.126 0.654 - 1TET H4 29 1.271 2.076 1.097 - 1TET H5 30 1.357 1.925 1.048 - 1TET H6 31 1.178 1.931 1.055 - 1TET H7 32 1.051 2.139 1.018 - 1TET H8 33 0.905 2.325 0.931 - 1TET H9 34 1.155 2.110 0.460 - 1TET H10 35 1.175 2.175 0.207 - 1TET H11 36 1.195 2.395 0.142 - 1TET H12 37 1.165 2.527 0.539 - 1TET H13 38 1.196 2.629 0.180 - 1TET H14 39 1.391 2.669 0.402 - 1TET H15 40 1.038 2.719 0.380 - 1TET H16 41 1.152 2.833 0.321 - 1TET H17 42 1.188 2.745 0.470 - 1TET H18 43 0.922 2.576 0.860 - 1TET H19 44 0.745 2.717 0.766 - 2TET C23 45 1.458 2.600 0.221 - 2TET O3 46 1.434 2.589 0.103 - 2TET C24 47 1.596 2.578 0.267 - 2TET C25 48 1.635 2.607 0.396 - 2TET C26 49 1.766 2.593 0.429 - 2TET C27 50 1.863 2.537 0.349 - 2TET C28 51 2.005 2.510 0.390 - 2TET C29 52 2.082 2.596 0.473 - 2TET C30 53 2.208 2.553 0.520 - 2TET C31 54 2.264 2.432 0.481 - 2TET O4 55 2.390 2.400 0.523 - 2TET C32 56 2.491 2.384 0.418 - 2TET C33 57 2.187 2.351 0.400 - 2TET C34 58 2.061 2.392 0.354 - 2TET C35 59 2.036 2.728 0.524 - 2TET C36 60 2.034 2.764 0.655 - 2TET C37 61 2.009 2.897 0.689 - 2TET C38 62 1.984 2.993 0.597 - 2TET C39 63 1.979 2.958 0.457 - 2TET C40 64 2.011 2.824 0.423 - 2TET C41 65 1.953 3.065 0.353 - 2TET N2 66 1.839 3.027 0.273 - 2TET C42 67 2.061 3.074 0.244 - 2TET C43 68 1.822 2.497 0.222 - 2TET C44 69 1.690 2.518 0.183 - 2TET H20 70 1.562 2.644 0.466 - 2TET H21 71 1.799 2.627 0.526 - 2TET H22 72 2.263 2.616 0.588 - 2TET H23 73 2.510 2.277 0.406 - 2TET H24 74 2.586 2.431 0.445 - 2TET H25 75 2.463 2.432 0.323 - 2TET H26 76 2.229 2.255 0.370 - 2TET H27 77 2.007 2.322 0.291 - 2TET H28 78 2.046 2.688 0.732 - 2TET H29 79 2.007 2.920 0.795 - 2TET H30 80 1.946 3.090 0.628 - 2TET H31 81 2.026 2.796 0.320 - 2TET H32 82 1.942 3.164 0.399 - 2TET H33 83 1.836 2.933 0.233 - 2TET H34 84 2.022 3.120 0.153 - 2TET H35 85 2.104 2.977 0.215 - 2TET H36 86 2.148 3.131 0.278 - 2TET H37 87 1.881 2.443 0.148 - 2TET H38 88 1.664 2.494 0.080 - 3TET C45 89 1.745 3.120 0.239 - 3TET O5 90 1.746 3.226 0.296 - 3TET C46 91 1.638 3.079 0.143 - 3TET C47 92 1.551 3.176 0.098 - 3TET C48 93 1.435 3.141 0.023 - 3TET C49 94 1.417 3.003 -0.014 - 3TET C50 95 1.308 2.958 -0.100 - 3TET C51 96 1.270 3.005 -0.230 - 3TET C52 97 1.162 2.947 -0.295 - 3TET C53 98 1.086 2.846 -0.234 - 3TET O6 99 0.976 2.782 -0.290 - 3TET C54 100 0.987 2.783 -0.439 - 3TET C55 101 1.123 2.799 -0.114 - 3TET C56 102 1.232 2.852 -0.044 - 3TET C57 103 1.346 3.109 -0.306 - 3TET C58 104 1.486 3.092 -0.330 - 3TET C59 105 1.553 3.186 -0.408 - 3TET C60 106 1.479 3.294 -0.465 - 3TET C61 107 1.343 3.316 -0.436 - 3TET C62 108 1.281 3.224 -0.358 - 3TET C63 109 1.260 3.430 -0.499 - 3TET N3 110 1.307 3.465 -0.630 - 3TET C64 111 1.261 3.555 -0.402 - 3TET C65 112 1.515 2.908 0.025 - 3TET C66 113 1.626 2.943 0.105 - 3TET H39 114 1.562 3.278 0.132 - 3TET H40 115 1.366 3.218 -0.011 - 3TET H41 116 1.128 2.984 -0.391 - 3TET H42 117 0.968 2.883 -0.478 - 3TET H43 118 0.917 2.715 -0.489 - 3TET H44 119 1.085 2.751 -0.472 - 3TET H45 120 1.071 2.716 -0.068 - 3TET H46 121 1.259 2.802 0.049 - 3TET H47 122 1.542 3.009 -0.289 - 3TET H48 123 1.659 3.174 -0.422 - 3TET H49 124 1.546 3.356 -0.524 - 3TET H50 125 1.177 3.240 -0.332 - 3TET H51 126 1.154 3.402 -0.506 - 3TET H52 127 1.389 3.524 -0.634 - 3TET H53 128 1.206 3.528 -0.311 - 3TET H54 129 1.217 3.638 -0.459 - 3TET H55 130 1.362 3.592 -0.381 - 3TET H56 131 1.517 2.805 -0.008 - 3TET H57 132 1.692 2.866 0.141 - 4TET C67 133 1.241 3.445 -0.750 - 4TET O7 134 1.133 3.393 -0.758 - 4TET C68 135 1.311 3.457 -0.878 - 4TET C69 136 1.245 3.473 -1.002 - 4TET C70 137 1.311 3.491 -1.120 - 4TET C71 138 1.453 3.485 -1.126 - 4TET C72 139 1.519 3.505 -1.251 - 4TET C73 140 1.615 3.607 -1.273 - 4TET C74 141 1.683 3.609 -1.396 - 4TET C75 142 1.652 3.526 -1.506 - 4TET O8 143 1.714 3.547 -1.625 - 4TET C76 144 1.730 3.433 -1.710 - 4TET C77 145 1.554 3.420 -1.480 - 4TET C78 146 1.495 3.415 -1.356 - 4TET C79 147 1.655 3.705 -1.176 - 4TET C80 148 1.791 3.750 -1.157 - 4TET C81 149 1.826 3.835 -1.057 - 4TET C82 150 1.723 3.894 -0.974 - 4TET C83 151 1.586 3.875 -1.002 - 4TET C84 152 1.561 3.777 -1.108 - 4TET C85 153 1.469 3.929 -0.914 - 4TET N4 154 1.434 3.824 -0.818 - 4TET C86 155 1.336 3.972 -0.986 - 4TET C87 156 1.523 3.465 -1.005 - 4TET C88 157 1.455 3.461 -0.882 - 4TET H58 158 1.137 3.470 -1.006 - 4TET H59 159 1.248 3.505 -1.207 - 4TET H60 160 1.759 3.683 -1.420 - 4TET H61 161 1.643 3.423 -1.776 - 4TET H62 162 1.748 3.343 -1.651 - 4TET H63 163 1.819 3.442 -1.772 - 4TET H64 164 1.535 3.344 -1.554 - 4TET H65 165 1.427 3.331 -1.340 - 4TET H66 166 1.874 3.709 -1.213 - 4TET H67 167 1.931 3.858 -1.037 - 4TET H68 168 1.753 3.961 -0.894 - 4TET H69 169 1.458 3.749 -1.125 - 4TET H70 170 1.502 4.016 -0.857 - 4TET H71 171 1.401 3.733 -0.852 - 4TET H72 172 1.266 4.006 -0.909 - 4TET H73 173 1.294 3.886 -1.037 - 4TET H74 174 1.360 4.044 -1.065 - 4TET H75 175 1.631 3.461 -1.003 - 4TET H76 176 1.511 3.449 -0.789 - 5CAP C89 177 0.534 2.784 0.317 - 5CAP O9 178 0.616 2.690 0.382 - 5CAP H77 179 0.541 2.766 0.210 - 5CAP H78 180 0.557 2.889 0.339 - 5CAP H79 181 0.431 2.770 0.352 - 6CAP C90 182 1.754 3.787 -0.527 - 6CAP C91 183 1.645 3.896 -0.516 - 6CAP C92 184 1.706 4.034 -0.499 - 6CAP C93 185 1.545 3.864 -0.400 - 6CAP O10 186 1.574 3.908 -0.645 - 6CAP C94 187 1.499 3.810 -0.696 - 6CAP O11 188 1.479 3.701 -0.646 - 6CAP H80 189 1.826 3.793 -0.609 - 6CAP H81 190 1.718 3.684 -0.530 - 6CAP H82 191 1.812 3.781 -0.434 - 6CAP H83 192 1.626 4.108 -0.484 - 6CAP H84 193 1.764 4.067 -0.586 - 6CAP H85 194 1.773 4.030 -0.413 - 6CAP H86 195 1.450 3.913 -0.422 - 6CAP H87 196 1.531 3.755 -0.397 - 6CAP H88 197 1.586 3.897 -0.304 - 4.33722 4.33722 4.33722 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236000.0 - 197 - 1TET C1 1 1.495 3.154 0.274 - 1TET O1 2 1.611 3.186 0.259 - 1TET C2 3 1.458 3.051 0.378 - 1TET C3 4 1.323 3.011 0.394 - 1TET C4 5 1.290 2.915 0.489 - 1TET C5 6 1.389 2.841 0.558 - 1TET C6 7 1.349 2.749 0.668 - 1TET C7 8 1.260 2.641 0.648 - 1TET C8 9 1.238 2.558 0.761 - 1TET C9 10 1.302 2.580 0.891 - 1TET O2 11 1.265 2.504 0.999 - 1TET C10 12 1.233 2.579 1.110 - 1TET C11 13 1.379 2.697 0.903 - 1TET C12 14 1.406 2.777 0.789 - 1TET C13 15 1.185 2.613 0.518 - 1TET C14 16 1.048 2.607 0.517 - 1TET C15 17 0.965 2.598 0.407 - 1TET C16 18 1.032 2.592 0.285 - 1TET C17 19 1.176 2.610 0.277 - 1TET C18 20 1.252 2.615 0.397 - 1TET C19 21 1.248 2.615 0.145 - 1TET N1 22 1.342 2.505 0.143 - 1TET C20 23 1.311 2.751 0.124 - 1TET C21 24 1.522 2.876 0.534 - 1TET C22 25 1.557 2.981 0.442 - 1TET H1 26 1.245 3.060 0.336 - 1TET H2 27 1.182 2.908 0.506 - 1TET H3 28 1.171 2.473 0.749 - 1TET H4 29 1.157 2.532 1.172 - 1TET H5 30 1.194 2.678 1.083 - 1TET H6 31 1.321 2.600 1.171 - 1TET H7 32 1.441 2.717 0.990 - 1TET H8 33 1.478 2.856 0.805 - 1TET H9 34 0.999 2.600 0.614 - 1TET H10 35 0.859 2.582 0.415 - 1TET H11 36 0.968 2.589 0.197 - 1TET H12 37 1.359 2.631 0.387 - 1TET H13 38 1.171 2.598 0.069 - 1TET H14 39 1.393 2.485 0.229 - 1TET H15 40 1.387 2.767 0.201 - 1TET H16 41 1.237 2.830 0.138 - 1TET H17 42 1.347 2.763 0.022 - 1TET H18 43 1.600 2.827 0.591 - 1TET H19 44 1.664 2.994 0.422 - 2TET C23 45 1.402 2.457 0.023 - 2TET O3 46 1.344 2.483 -0.081 - 2TET C24 47 1.520 2.363 0.029 - 2TET C25 48 1.564 2.298 0.152 - 2TET C26 49 1.668 2.206 0.149 - 2TET C27 50 1.746 2.183 0.031 - 2TET C28 51 1.867 2.101 0.033 - 2TET C29 52 1.964 2.110 0.135 - 2TET C30 53 2.076 2.026 0.132 - 2TET C31 54 2.099 1.940 0.026 - 2TET O4 55 2.220 1.882 -0.000 - 2TET C32 56 2.322 1.894 0.096 - 2TET C33 57 2.004 1.922 -0.073 - 2TET C34 58 1.889 2.004 -0.066 - 2TET C35 59 1.951 2.205 0.247 - 2TET C36 60 1.956 2.158 0.380 - 2TET C37 61 1.936 2.240 0.488 - 2TET C38 62 1.933 2.381 0.468 - 2TET C39 63 1.946 2.431 0.340 - 2TET C40 64 1.954 2.349 0.231 - 2TET C41 65 1.953 2.586 0.325 - 2TET N2 66 1.864 2.625 0.215 - 2TET C42 67 2.100 2.632 0.308 - 2TET C43 68 1.708 2.246 -0.086 - 2TET C44 69 1.603 2.343 -0.083 - 2TET H20 70 1.509 2.310 0.244 - 2TET H21 71 1.698 2.161 0.244 - 2TET H22 72 2.152 2.037 0.209 - 2TET H23 73 2.396 1.820 0.066 - 2TET H24 74 2.281 1.874 0.196 - 2TET H25 75 2.372 1.991 0.092 - 2TET H26 76 2.019 1.845 -0.149 - 2TET H27 77 1.804 1.986 -0.131 - 2TET H28 78 1.974 2.052 0.397 - 2TET H29 79 1.943 2.189 0.584 - 2TET H30 80 1.931 2.454 0.549 - 2TET H31 81 1.966 2.388 0.131 - 2TET H32 82 1.921 2.634 0.417 - 2TET H33 83 1.837 2.550 0.150 - 2TET H34 84 2.168 2.592 0.384 - 2TET H35 85 2.119 2.739 0.299 - 2TET H36 86 2.143 2.591 0.216 - 2TET H37 87 1.766 2.236 -0.177 - 2TET H38 88 1.579 2.399 -0.172 - 3TET C45 89 1.789 2.736 0.209 - 3TET O5 90 1.815 2.817 0.299 - 3TET C46 91 1.711 2.762 0.087 - 3TET C47 92 1.643 2.885 0.065 - 3TET C48 93 1.572 2.914 -0.051 - 3TET C49 94 1.570 2.822 -0.157 - 3TET C50 95 1.484 2.849 -0.274 - 3TET C51 96 1.474 2.979 -0.330 - 3TET C52 97 1.386 3.005 -0.434 - 3TET C53 98 1.299 2.910 -0.483 - 3TET O6 99 1.201 2.953 -0.567 - 3TET C54 100 1.102 2.853 -0.609 - 3TET C55 101 1.299 2.783 -0.422 - 3TET C56 102 1.391 2.752 -0.318 - 3TET C57 103 1.568 3.092 -0.303 - 3TET C58 104 1.707 3.082 -0.324 - 3TET C59 105 1.792 3.195 -0.304 - 3TET C60 106 1.734 3.321 -0.277 - 3TET C61 107 1.595 3.337 -0.265 - 3TET C62 108 1.515 3.222 -0.273 - 3TET C63 109 1.519 3.462 -0.227 - 3TET N3 110 1.422 3.492 -0.329 - 3TET C64 111 1.612 3.585 -0.217 - 3TET C65 112 1.638 2.698 -0.139 - 3TET C66 113 1.705 2.666 -0.020 - 3TET H39 114 1.644 2.961 0.142 - 3TET H40 115 1.511 3.003 -0.054 - 3TET H41 116 1.372 3.106 -0.473 - 3TET H42 117 1.147 2.767 -0.659 - 3TET H43 118 1.045 2.908 -0.684 - 3TET H44 119 1.039 2.823 -0.525 - 3TET H45 120 1.233 2.704 -0.454 - 3TET H46 121 1.390 2.650 -0.285 - 3TET H47 122 1.748 2.982 -0.331 - 3TET H48 123 1.900 3.185 -0.310 - 3TET H49 124 1.800 3.407 -0.262 - 3TET H50 125 1.408 3.227 -0.255 - 3TET H51 126 1.476 3.443 -0.130 - 3TET H52 127 1.453 3.522 -0.421 - 3TET H53 128 1.554 3.672 -0.189 - 3TET H54 129 1.655 3.617 -0.312 - 3TET H55 130 1.693 3.578 -0.145 - 3TET H56 131 1.627 2.627 -0.222 - 3TET H57 132 1.753 2.569 -0.007 - 4TET C67 133 1.293 3.514 -0.297 - 4TET O7 134 1.244 3.491 -0.184 - 4TET C68 135 1.199 3.549 -0.408 - 4TET C69 136 1.074 3.608 -0.381 - 4TET C70 137 0.989 3.648 -0.484 - 4TET C71 138 1.027 3.631 -0.616 - 4TET C72 139 0.932 3.673 -0.726 - 4TET C73 140 0.972 3.766 -0.829 - 4TET C74 141 0.876 3.801 -0.929 - 4TET C75 142 0.749 3.752 -0.926 - 4TET O8 143 0.661 3.786 -1.025 - 4TET C76 144 0.627 3.919 -1.042 - 4TET C77 145 0.711 3.667 -0.824 - 4TET C78 146 0.799 3.630 -0.724 - 4TET C79 147 1.105 3.819 -0.849 - 4TET C80 148 1.170 3.813 -0.970 - 4TET C81 149 1.295 3.869 -0.979 - 4TET C82 150 1.362 3.916 -0.871 - 4TET C83 151 1.306 3.919 -0.746 - 4TET C84 152 1.173 3.872 -0.736 - 4TET C85 153 1.385 3.967 -0.629 - 4TET N4 154 1.416 3.856 -0.538 - 4TET C86 155 1.300 4.076 -0.558 - 4TET C87 156 1.146 3.573 -0.650 - 4TET C88 157 1.232 3.537 -0.542 - 4TET H58 158 1.046 3.628 -0.279 - 4TET H59 159 0.892 3.694 -0.466 - 4TET H60 160 0.900 3.863 -1.015 - 4TET H61 161 0.709 3.984 -1.008 - 4TET H62 162 0.543 3.933 -0.974 - 4TET H63 163 0.602 3.944 -1.146 - 4TET H64 164 0.616 3.618 -0.835 - 4TET H65 165 0.770 3.556 -0.650 - 4TET H66 166 1.119 3.770 -1.056 - 4TET H67 167 1.349 3.860 -1.073 - 4TET H68 168 1.463 3.956 -0.873 - 4TET H69 169 1.128 3.879 -0.638 - 4TET H70 170 1.479 4.014 -0.657 - 4TET H71 171 1.338 3.800 -0.508 - 4TET H72 172 1.208 4.028 -0.524 - 4TET H73 173 1.275 4.149 -0.635 - 4TET H74 174 1.350 4.119 -0.470 - 4TET H75 175 1.169 3.562 -0.755 - 4TET H76 176 1.327 3.488 -0.562 - 5CAP C89 177 1.432 3.310 0.103 - 5CAP O9 178 1.391 3.202 0.190 - 5CAP H77 179 1.345 3.372 0.076 - 5CAP H78 180 1.488 3.273 0.017 - 5CAP H79 181 1.498 3.388 0.145 - 6CAP C90 182 1.654 3.680 -0.829 - 6CAP C91 183 1.726 3.756 -0.716 - 6CAP C92 184 1.828 3.852 -0.774 - 6CAP C93 185 1.800 3.657 -0.628 - 6CAP O10 186 1.630 3.837 -0.635 - 6CAP C94 187 1.523 3.778 -0.580 - 6CAP O11 188 1.515 3.658 -0.545 - 6CAP H80 189 1.725 3.617 -0.882 - 6CAP H81 190 1.616 3.751 -0.903 - 6CAP H82 191 1.574 3.620 -0.786 - 6CAP H83 192 1.874 3.914 -0.696 - 6CAP H84 193 1.780 3.920 -0.845 - 6CAP H85 194 1.910 3.804 -0.828 - 6CAP H86 195 1.742 3.569 -0.599 - 6CAP H87 196 1.888 3.624 -0.684 - 6CAP H88 197 1.838 3.702 -0.535 - 4.33430 4.33430 4.33430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246000.0 - 197 - 1TET C1 1 1.514 2.894 -0.020 - 1TET O1 2 1.479 2.781 -0.046 - 1TET C2 3 1.458 2.962 0.096 - 1TET C3 4 1.349 2.911 0.167 - 1TET C4 5 1.280 2.986 0.261 - 1TET C5 6 1.316 3.122 0.283 - 1TET C6 7 1.238 3.194 0.380 - 1TET C7 8 1.298 3.236 0.500 - 1TET C8 9 1.220 3.318 0.587 - 1TET C9 10 1.093 3.361 0.563 - 1TET O2 11 1.022 3.436 0.651 - 1TET C10 12 1.091 3.498 0.759 - 1TET C11 13 1.036 3.313 0.445 - 1TET C12 14 1.111 3.237 0.350 - 1TET C13 15 1.429 3.197 0.539 - 1TET C14 16 1.529 3.294 0.571 - 1TET C15 17 1.663 3.251 0.597 - 1TET C16 18 1.693 3.117 0.604 - 1TET C17 19 1.594 3.019 0.590 - 1TET C18 20 1.466 3.062 0.558 - 1TET C19 21 1.624 2.873 0.612 - 1TET N1 22 1.649 2.813 0.484 - 1TET C20 23 1.515 2.801 0.693 - 1TET C21 24 1.425 3.178 0.215 - 1TET C22 25 1.492 3.094 0.127 - 1TET H1 26 1.318 2.808 0.153 - 1TET H2 27 1.193 2.948 0.315 - 1TET H3 28 1.277 3.346 0.675 - 1TET H4 29 1.163 3.570 0.722 - 1TET H5 30 1.143 3.424 0.821 - 1TET H6 31 1.022 3.561 0.816 - 1TET H7 32 0.936 3.349 0.424 - 1TET H8 33 1.070 3.204 0.256 - 1TET H9 34 1.507 3.400 0.561 - 1TET H10 35 1.739 3.328 0.608 - 1TET H11 36 1.790 3.078 0.632 - 1TET H12 37 1.393 2.987 0.526 - 1TET H13 38 1.712 2.868 0.675 - 1TET H14 39 1.609 2.856 0.401 - 1TET H15 40 1.521 2.821 0.800 - 1TET H16 41 1.532 2.695 0.672 - 1TET H17 42 1.415 2.820 0.650 - 1TET H18 43 1.458 3.277 0.245 - 1TET H19 44 1.576 3.141 0.078 - 2TET C23 45 1.754 2.728 0.467 - 2TET O3 46 1.800 2.666 0.562 - 2TET C24 47 1.817 2.712 0.336 - 2TET C25 48 1.917 2.610 0.312 - 2TET C26 49 1.974 2.595 0.186 - 2TET C27 50 1.938 2.685 0.081 - 2TET C28 51 1.994 2.668 -0.058 - 2TET C29 52 1.970 2.555 -0.141 - 2TET C30 53 2.021 2.546 -0.267 - 2TET C31 54 2.092 2.648 -0.326 - 2TET O4 55 2.135 2.621 -0.454 - 2TET C32 56 2.182 2.727 -0.542 - 2TET C33 57 2.111 2.769 -0.249 - 2TET C34 58 2.060 2.781 -0.120 - 2TET C35 59 1.889 2.448 -0.092 - 2TET C36 60 1.944 2.327 -0.059 - 2TET C37 61 1.869 2.222 -0.002 - 2TET C38 62 1.733 2.247 0.023 - 2TET C39 63 1.673 2.371 -0.009 - 2TET C40 64 1.756 2.472 -0.057 - 2TET C41 65 1.535 2.403 0.033 - 2TET N2 66 1.465 2.472 -0.082 - 2TET C42 67 1.542 2.500 0.153 - 2TET C43 68 1.849 2.788 0.111 - 2TET C44 69 1.783 2.802 0.232 - 2TET H20 70 1.951 2.547 0.394 - 2TET H21 71 2.045 2.513 0.175 - 2TET H22 72 1.995 2.467 -0.336 - 2TET H23 73 2.103 2.803 -0.546 - 2TET H24 74 2.210 2.677 -0.636 - 2TET H25 75 2.271 2.774 -0.500 - 2TET H26 76 2.165 2.853 -0.289 - 2TET H27 77 2.078 2.872 -0.064 - 2TET H28 78 2.051 2.321 -0.078 - 2TET H29 79 1.919 2.128 0.015 - 2TET H30 80 1.673 2.173 0.075 - 2TET H31 81 1.711 2.568 -0.080 - 2TET H32 82 1.481 2.310 0.057 - 2TET H33 83 1.476 2.574 -0.076 - 2TET H34 84 1.437 2.517 0.177 - 2TET H35 85 1.584 2.597 0.125 - 2TET H36 86 1.595 2.450 0.234 - 2TET H37 87 1.835 2.858 0.030 - 2TET H38 88 1.716 2.887 0.244 - 3TET C45 89 1.405 2.408 -0.190 - 3TET O5 90 1.401 2.284 -0.188 - 3TET C46 91 1.380 2.474 -0.315 - 3TET C47 92 1.360 2.610 -0.320 - 3TET C48 93 1.344 2.683 -0.437 - 3TET C49 94 1.352 2.620 -0.559 - 3TET C50 95 1.329 2.701 -0.678 - 3TET C51 96 1.424 2.796 -0.719 - 3TET C52 97 1.408 2.864 -0.843 - 3TET C53 98 1.296 2.837 -0.920 - 3TET O6 99 1.281 2.916 -1.032 - 3TET C54 100 1.150 2.927 -1.090 - 3TET C55 101 1.209 2.736 -0.876 - 3TET C56 102 1.230 2.666 -0.759 - 3TET C57 103 1.553 2.830 -0.644 - 3TET C58 104 1.640 2.726 -0.608 - 3TET C59 105 1.759 2.753 -0.540 - 3TET C60 106 1.794 2.884 -0.508 - 3TET C61 107 1.702 2.990 -0.539 - 3TET C62 108 1.583 2.964 -0.613 - 3TET C63 109 1.739 3.135 -0.505 - 3TET N3 110 1.637 3.199 -0.422 - 3TET C64 111 1.750 3.220 -0.626 - 3TET C65 112 1.376 2.482 -0.559 - 3TET C66 113 1.390 2.409 -0.439 - 3TET H39 114 1.361 2.669 -0.229 - 3TET H40 115 1.329 2.791 -0.431 - 3TET H41 116 1.485 2.938 -0.868 - 3TET H42 117 1.150 3.007 -1.166 - 3TET H43 118 1.073 2.951 -1.016 - 3TET H44 119 1.117 2.836 -1.140 - 3TET H45 120 1.132 2.708 -0.946 - 3TET H46 121 1.164 2.583 -0.737 - 3TET H47 122 1.617 2.623 -0.636 - 3TET H48 123 1.822 2.671 -0.505 - 3TET H49 124 1.888 2.908 -0.460 - 3TET H50 125 1.515 3.046 -0.629 - 3TET H51 126 1.837 3.132 -0.457 - 3TET H52 127 1.548 3.225 -0.461 - 3TET H53 128 1.798 3.173 -0.711 - 3TET H54 129 1.790 3.318 -0.598 - 3TET H55 130 1.649 3.253 -0.654 - 3TET H56 131 1.380 2.427 -0.653 - 3TET H57 132 1.398 2.300 -0.444 - 4TET C67 133 1.683 3.286 -0.322 - 4TET O7 134 1.805 3.309 -0.310 - 4TET C68 135 1.590 3.344 -0.229 - 4TET C69 136 1.623 3.470 -0.175 - 4TET C70 137 1.537 3.532 -0.078 - 4TET C71 138 1.419 3.465 -0.032 - 4TET C72 139 1.346 3.533 0.080 - 4TET C73 140 1.211 3.557 0.067 - 4TET C74 141 1.141 3.607 0.184 - 4TET C75 142 1.211 3.630 0.302 - 4TET O8 143 1.154 3.684 0.418 - 4TET C76 144 1.027 3.750 0.413 - 4TET C77 145 1.346 3.608 0.305 - 4TET C78 146 1.416 3.565 0.191 - 4TET C79 147 1.126 3.523 -0.046 - 4TET C80 148 1.005 3.454 -0.031 - 4TET C81 149 0.921 3.432 -0.138 - 4TET C82 150 0.954 3.467 -0.262 - 4TET C83 151 1.081 3.525 -0.286 - 4TET C84 152 1.165 3.556 -0.176 - 4TET C85 153 1.134 3.549 -0.429 - 4TET N4 154 1.251 3.471 -0.447 - 4TET C86 155 1.160 3.694 -0.457 - 4TET C87 156 1.387 3.334 -0.084 - 4TET C88 157 1.478 3.284 -0.175 - 4TET H58 158 1.718 3.515 -0.205 - 4TET H59 159 1.570 3.627 -0.036 - 4TET H60 160 1.034 3.622 0.185 - 4TET H61 161 0.952 3.697 0.355 - 4TET H62 162 1.033 3.850 0.367 - 4TET H63 163 0.990 3.759 0.515 - 4TET H64 164 1.392 3.600 0.403 - 4TET H65 165 1.522 3.544 0.184 - 4TET H66 166 0.963 3.421 0.064 - 4TET H67 167 0.832 3.377 -0.113 - 4TET H68 168 0.889 3.457 -0.348 - 4TET H69 169 1.262 3.603 -0.188 - 4TET H70 170 1.064 3.514 -0.505 - 4TET H71 171 1.306 3.468 -0.361 - 4TET H72 172 1.199 3.705 -0.558 - 4TET H73 173 1.231 3.730 -0.381 - 4TET H74 174 1.075 3.762 -0.440 - 4TET H75 175 1.308 3.268 -0.052 - 4TET H76 176 1.467 3.178 -0.197 - 5CAP C89 177 1.667 2.893 -0.210 - 5CAP O9 178 1.621 2.954 -0.084 - 5CAP H77 179 1.585 2.877 -0.281 - 5CAP H78 180 1.709 2.793 -0.192 - 5CAP H79 181 1.743 2.952 -0.262 - 6CAP C90 182 1.305 3.254 -0.815 - 6CAP C91 183 1.183 3.235 -0.721 - 6CAP C92 184 1.175 3.095 -0.659 - 6CAP C93 185 1.064 3.251 -0.809 - 6CAP O10 186 1.167 3.342 -0.624 - 6CAP C94 187 1.260 3.362 -0.525 - 6CAP O11 188 1.367 3.298 -0.514 - 6CAP H80 189 1.310 3.171 -0.886 - 6CAP H81 190 1.401 3.249 -0.763 - 6CAP H82 191 1.302 3.353 -0.862 - 6CAP H83 192 1.088 3.076 -0.596 - 6CAP H84 193 1.266 3.076 -0.600 - 6CAP H85 194 1.181 3.026 -0.744 - 6CAP H86 195 1.067 3.182 -0.894 - 6CAP H87 196 0.974 3.233 -0.751 - 6CAP H88 197 1.063 3.354 -0.848 - 4.31635 4.31635 4.31635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298000.0 - 197 - 1TET C1 1 0.836 3.240 1.108 - 1TET O1 2 0.881 3.354 1.096 - 1TET C2 3 0.909 3.133 1.032 - 1TET C3 4 1.024 3.167 0.960 - 1TET C4 5 1.101 3.075 0.889 - 1TET C5 6 1.055 2.942 0.892 - 1TET C6 7 1.135 2.834 0.836 - 1TET C7 8 1.150 2.822 0.697 - 1TET C8 9 1.233 2.716 0.649 - 1TET C9 10 1.292 2.622 0.732 - 1TET O2 11 1.367 2.522 0.672 - 1TET C10 12 1.418 2.413 0.748 - 1TET C11 13 1.270 2.633 0.870 - 1TET C12 14 1.190 2.737 0.919 - 1TET C13 15 1.101 2.922 0.606 - 1TET C14 16 0.961 2.954 0.598 - 1TET C15 17 0.921 3.060 0.513 - 1TET C16 18 1.015 3.126 0.429 - 1TET C17 19 1.151 3.093 0.437 - 1TET C18 20 1.192 2.999 0.531 - 1TET C19 21 1.241 3.175 0.347 - 1TET N1 22 1.351 3.095 0.295 - 1TET C20 23 1.297 3.276 0.444 - 1TET C21 24 0.936 2.907 0.962 - 1TET C22 25 0.866 3.005 1.039 - 1TET H1 26 1.055 3.271 0.954 - 1TET H2 27 1.190 3.103 0.833 - 1TET H3 28 1.247 2.724 0.541 - 1TET H4 29 1.449 2.332 0.680 - 1TET H5 30 1.341 2.366 0.808 - 1TET H6 31 1.505 2.443 0.808 - 1TET H7 32 1.316 2.562 0.938 - 1TET H8 33 1.175 2.747 1.027 - 1TET H9 34 0.890 2.902 0.661 - 1TET H10 35 0.819 3.098 0.513 - 1TET H11 36 0.981 3.205 0.363 - 1TET H12 37 1.295 2.968 0.533 - 1TET H13 38 1.185 3.215 0.263 - 1TET H14 39 1.369 3.008 0.344 - 1TET H15 40 1.382 3.329 0.399 - 1TET H16 41 1.333 3.224 0.534 - 1TET H17 42 1.221 3.346 0.479 - 1TET H18 43 0.898 2.806 0.946 - 1TET H19 44 0.782 2.978 1.102 - 2TET C23 45 1.454 3.144 0.219 - 2TET O3 46 1.457 3.262 0.180 - 2TET C24 47 1.570 3.057 0.185 - 2TET C25 48 1.679 3.112 0.115 - 2TET C26 49 1.788 3.032 0.076 - 2TET C27 50 1.792 2.899 0.111 - 2TET C28 51 1.915 2.820 0.068 - 2TET C29 52 1.953 2.798 -0.065 - 2TET C30 53 2.062 2.715 -0.094 - 2TET C31 54 2.133 2.641 0.001 - 2TET O4 55 2.240 2.557 -0.023 - 2TET C32 56 2.254 2.512 -0.157 - 2TET C33 57 2.092 2.664 0.134 - 2TET C34 58 1.982 2.749 0.166 - 2TET C35 59 1.879 2.854 -0.178 - 2TET C36 60 1.948 2.928 -0.278 - 2TET C37 61 1.880 2.993 -0.381 - 2TET C38 62 1.741 2.976 -0.392 - 2TET C39 63 1.682 2.890 -0.306 - 2TET C40 64 1.748 2.832 -0.199 - 2TET C41 65 1.535 2.857 -0.315 - 2TET N2 66 1.518 2.787 -0.441 - 2TET C42 67 1.449 2.984 -0.322 - 2TET C43 68 1.685 2.848 0.186 - 2TET C44 69 1.572 2.921 0.225 - 2TET H20 70 1.684 3.218 0.089 - 2TET H21 71 1.870 3.074 0.019 - 2TET H22 72 2.087 2.708 -0.200 - 2TET H23 73 2.326 2.429 -0.164 - 2TET H24 74 2.293 2.581 -0.232 - 2TET H25 75 2.155 2.483 -0.191 - 2TET H26 76 2.143 2.613 0.216 - 2TET H27 77 1.960 2.767 0.270 - 2TET H28 78 2.056 2.942 -0.266 - 2TET H29 79 1.930 3.063 -0.449 - 2TET H30 80 1.683 3.028 -0.467 - 2TET H31 81 1.692 2.763 -0.138 - 2TET H32 82 1.493 2.797 -0.233 - 2TET H33 83 1.497 2.846 -0.521 - 2TET H34 84 1.345 2.954 -0.338 - 2TET H35 85 1.476 3.046 -0.407 - 2TET H36 86 1.454 3.044 -0.232 - 2TET H37 87 1.689 2.744 0.217 - 2TET H38 88 1.489 2.871 0.271 - 3TET C45 89 1.507 2.651 -0.462 - 3TET O5 90 1.539 2.584 -0.359 - 3TET C46 91 1.442 2.582 -0.578 - 3TET C47 92 1.476 2.451 -0.617 - 3TET C48 93 1.407 2.396 -0.726 - 3TET C49 94 1.327 2.478 -0.810 - 3TET C50 95 1.278 2.416 -0.934 - 3TET C51 96 1.296 2.484 -1.059 - 3TET C52 97 1.266 2.417 -1.177 - 3TET C53 98 1.212 2.285 -1.177 - 3TET O6 99 1.178 2.238 -1.301 - 3TET C54 100 1.283 2.151 -1.359 - 3TET C55 101 1.187 2.224 -1.052 - 3TET C56 102 1.223 2.288 -0.930 - 3TET C57 103 1.360 2.621 -1.083 - 3TET C58 104 1.302 2.719 -1.160 - 3TET C59 105 1.368 2.836 -1.182 - 3TET C60 106 1.483 2.865 -1.115 - 3TET C61 107 1.536 2.776 -1.021 - 3TET C62 108 1.477 2.652 -1.016 - 3TET C63 109 1.669 2.797 -0.939 - 3TET N3 110 1.685 2.930 -0.900 - 3TET C64 111 1.790 2.755 -1.025 - 3TET C65 112 1.302 2.614 -0.770 - 3TET C66 113 1.349 2.663 -0.652 - 3TET H39 114 1.552 2.391 -0.567 - 3TET H40 115 1.416 2.291 -0.752 - 3TET H41 116 1.283 2.468 -1.271 - 3TET H42 117 1.304 2.205 -1.452 - 3TET H43 118 1.259 2.044 -1.359 - 3TET H44 119 1.381 2.151 -1.309 - 3TET H45 120 1.140 2.127 -1.050 - 3TET H46 121 1.210 2.242 -0.833 - 3TET H47 122 1.210 2.708 -1.218 - 3TET H48 123 1.333 2.901 -1.262 - 3TET H49 124 1.540 2.954 -1.140 - 3TET H50 125 1.530 2.576 -0.960 - 3TET H51 126 1.665 2.736 -0.848 - 3TET H52 127 1.753 2.990 -0.949 - 3TET H53 128 1.790 2.823 -1.111 - 3TET H54 129 1.781 2.651 -1.054 - 3TET H55 130 1.886 2.764 -0.971 - 3TET H56 131 1.245 2.681 -0.835 - 3TET H57 132 1.339 2.763 -0.612 - 4TET C67 133 1.638 2.985 -0.780 - 4TET O7 134 1.574 2.918 -0.704 - 4TET C68 135 1.671 3.125 -0.738 - 4TET C69 136 1.799 3.175 -0.761 - 4TET C70 137 1.842 3.292 -0.708 - 4TET C71 138 1.753 3.375 -0.636 - 4TET C72 139 1.799 3.501 -0.571 - 4TET C73 140 1.758 3.551 -0.448 - 4TET C74 141 1.792 3.675 -0.405 - 4TET C75 142 1.875 3.757 -0.475 - 4TET O8 143 1.915 3.885 -0.433 - 4TET C76 144 1.813 3.968 -0.371 - 4TET C77 145 1.933 3.700 -0.591 - 4TET C78 146 1.892 3.576 -0.646 - 4TET C79 147 1.697 3.466 -0.346 - 4TET C80 148 1.745 3.336 -0.309 - 4TET C81 149 1.675 3.261 -0.225 - 4TET C82 150 1.550 3.304 -0.172 - 4TET C83 151 1.502 3.437 -0.198 - 4TET C84 152 1.576 3.512 -0.288 - 4TET C85 153 1.373 3.489 -0.141 - 4TET N4 154 1.384 3.499 0.007 - 4TET C86 155 1.263 3.389 -0.177 - 4TET C87 156 1.623 3.329 -0.615 - 4TET C88 157 1.575 3.206 -0.666 - 4TET H58 158 1.870 3.113 -0.813 - 4TET H59 159 1.949 3.311 -0.720 - 4TET H60 160 1.762 3.716 -0.308 - 4TET H61 161 1.818 3.954 -0.263 - 4TET H62 162 1.714 3.942 -0.410 - 4TET H63 163 1.835 4.072 -0.396 - 4TET H64 164 2.006 3.753 -0.653 - 4TET H65 165 1.927 3.548 -0.746 - 4TET H66 166 1.834 3.292 -0.353 - 4TET H67 167 1.714 3.167 -0.186 - 4TET H68 168 1.507 3.231 -0.105 - 4TET H69 169 1.536 3.609 -0.316 - 4TET H70 170 1.348 3.582 -0.191 - 4TET H71 171 1.408 3.416 0.060 - 4TET H72 172 1.272 3.291 -0.129 - 4TET H73 173 1.265 3.365 -0.283 - 4TET H74 174 1.168 3.440 -0.163 - 4TET H75 175 1.551 3.384 -0.555 - 4TET H76 176 1.471 3.178 -0.652 - 5CAP C89 177 0.631 3.308 1.203 - 5CAP O9 178 0.717 3.204 1.176 - 5CAP H77 179 0.552 3.274 1.272 - 5CAP H78 180 0.577 3.354 1.120 - 5CAP H79 181 0.688 3.388 1.252 - 6CAP C90 182 1.435 3.835 0.296 - 6CAP C91 183 1.367 3.697 0.312 - 6CAP C92 184 1.216 3.721 0.310 - 6CAP C93 185 1.400 3.644 0.450 - 6CAP O10 186 1.409 3.602 0.211 - 6CAP C94 187 1.386 3.618 0.080 - 6CAP O11 188 1.376 3.727 0.024 - 6CAP H80 189 1.544 3.822 0.293 - 6CAP H81 190 1.414 3.901 0.381 - 6CAP H82 191 1.406 3.875 0.199 - 6CAP H83 192 1.184 3.794 0.386 - 6CAP H84 193 1.162 3.627 0.330 - 6CAP H85 194 1.188 3.754 0.209 - 6CAP H86 195 1.508 3.624 0.451 - 6CAP H87 196 1.388 3.716 0.532 - 6CAP H88 197 1.341 3.554 0.468 - 4.31089 4.31089 4.31089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8000.0 - 197 - 1TET C1 1 1.600 2.819 0.490 - 1TET O1 2 1.687 2.901 0.497 - 1TET C2 3 1.457 2.871 0.497 - 1TET C3 4 1.424 2.997 0.546 - 1TET C4 5 1.296 3.039 0.561 - 1TET C5 6 1.189 2.957 0.508 - 1TET C6 7 1.045 2.989 0.519 - 1TET C7 8 0.954 2.961 0.414 - 1TET C8 9 0.817 2.970 0.436 - 1TET C9 10 0.767 2.996 0.562 - 1TET O2 11 0.633 2.984 0.571 - 1TET C10 12 0.577 2.918 0.689 - 1TET C11 13 0.857 3.028 0.669 - 1TET C12 14 0.995 3.025 0.643 - 1TET C13 15 0.995 2.915 0.275 - 1TET C14 16 0.921 2.814 0.215 - 1TET C15 17 0.953 2.771 0.089 - 1TET C16 18 1.047 2.843 0.014 - 1TET C17 19 1.118 2.954 0.068 - 1TET C18 20 1.094 2.983 0.197 - 1TET C19 21 1.211 3.023 -0.026 - 1TET N1 22 1.349 3.009 0.017 - 1TET C20 23 1.181 3.177 -0.026 - 1TET C21 24 1.223 2.826 0.465 - 1TET C22 25 1.356 2.783 0.457 - 1TET H1 26 1.503 3.065 0.577 - 1TET H2 27 1.274 3.135 0.604 - 1TET H3 28 0.739 2.966 0.359 - 1TET H4 29 0.582 2.810 0.676 - 1TET H5 30 0.471 2.943 0.704 - 1TET H6 31 0.631 2.936 0.783 - 1TET H7 32 0.817 3.058 0.766 - 1TET H8 33 1.060 3.054 0.724 - 1TET H9 34 0.848 2.751 0.267 - 1TET H10 35 0.903 2.683 0.048 - 1TET H11 36 1.068 2.811 -0.088 - 1TET H12 37 1.145 3.066 0.243 - 1TET H13 38 1.207 2.985 -0.128 - 1TET H14 39 1.368 3.019 0.117 - 1TET H15 40 1.073 3.195 -0.027 - 1TET H16 41 1.223 3.237 -0.107 - 1TET H17 42 1.223 3.227 0.061 - 1TET H18 43 1.144 2.761 0.427 - 1TET H19 44 1.385 2.684 0.424 - 2TET C23 45 1.466 3.009 -0.061 - 2TET O3 46 1.443 3.013 -0.183 - 2TET C24 47 1.606 3.007 -0.011 - 2TET C25 48 1.646 3.022 0.125 - 2TET C26 49 1.781 3.021 0.165 - 2TET C27 50 1.883 3.013 0.077 - 2TET C28 51 2.019 3.009 0.124 - 2TET C29 52 2.111 2.912 0.086 - 2TET C30 53 2.237 2.920 0.141 - 2TET C31 54 2.280 3.015 0.233 - 2TET O4 55 2.409 3.001 0.287 - 2TET C32 56 2.455 3.118 0.358 - 2TET C33 57 2.180 3.116 0.271 - 2TET C34 58 2.054 3.108 0.214 - 2TET C35 59 2.076 2.799 -0.008 - 2TET C36 60 2.159 2.785 -0.117 - 2TET C37 61 2.134 2.686 -0.215 - 2TET C38 62 2.028 2.601 -0.198 - 2TET C39 63 1.944 2.614 -0.082 - 2TET C40 64 1.965 2.716 0.006 - 2TET C41 65 1.822 2.523 -0.062 - 2TET N2 66 1.701 2.583 -0.122 - 2TET C42 67 1.792 2.486 0.088 - 2TET C43 68 1.850 2.999 -0.060 - 2TET C44 69 1.715 3.002 -0.098 - 2TET H20 70 1.572 3.020 0.206 - 2TET H21 71 1.792 3.038 0.272 - 2TET H22 72 2.308 2.840 0.117 - 2TET H23 73 2.389 3.135 0.442 - 2TET H24 74 2.455 3.210 0.299 - 2TET H25 75 2.551 3.089 0.401 - 2TET H26 76 2.207 3.192 0.343 - 2TET H27 77 1.990 3.197 0.214 - 2TET H28 78 2.238 2.859 -0.130 - 2TET H29 79 2.200 2.682 -0.300 - 2TET H30 80 2.013 2.526 -0.276 - 2TET H31 81 1.890 2.740 0.081 - 2TET H32 82 1.846 2.428 -0.110 - 2TET H33 83 1.710 2.673 -0.171 - 2TET H34 84 1.883 2.459 0.143 - 2TET H35 85 1.719 2.407 0.102 - 2TET H36 86 1.761 2.579 0.137 - 2TET H37 87 1.921 2.988 -0.141 - 2TET H38 88 1.689 2.995 -0.204 - 3TET C45 89 1.575 2.522 -0.142 - 3TET O5 90 1.554 2.423 -0.077 - 3TET C46 91 1.465 2.582 -0.226 - 3TET C47 92 1.471 2.705 -0.299 - 3TET C48 93 1.362 2.746 -0.376 - 3TET C49 94 1.247 2.667 -0.389 - 3TET C50 95 1.133 2.719 -0.474 - 3TET C51 96 1.151 2.783 -0.600 - 3TET C52 97 1.033 2.834 -0.666 - 3TET C53 98 0.906 2.831 -0.609 - 3TET O6 99 0.799 2.897 -0.662 - 3TET C54 100 0.803 2.938 -0.801 - 3TET C55 101 0.894 2.765 -0.487 - 3TET C56 102 1.001 2.710 -0.420 - 3TET C57 103 1.275 2.794 -0.668 - 3TET C58 104 1.332 2.675 -0.707 - 3TET C59 105 1.452 2.670 -0.781 - 3TET C60 106 1.512 2.790 -0.818 - 3TET C61 107 1.447 2.907 -0.795 - 3TET C62 108 1.327 2.912 -0.720 - 3TET C63 109 1.516 3.034 -0.840 - 3TET N3 110 1.560 3.122 -0.731 - 3TET C64 111 1.419 3.105 -0.933 - 3TET C65 112 1.239 2.554 -0.316 - 3TET C66 113 1.346 2.508 -0.237 - 3TET H39 114 1.550 2.778 -0.289 - 3TET H40 115 1.372 2.848 -0.412 - 3TET H41 116 1.050 2.878 -0.763 - 3TET H42 117 0.837 2.851 -0.857 - 3TET H43 118 0.867 3.025 -0.818 - 3TET H44 119 0.701 2.968 -0.828 - 3TET H45 120 0.795 2.750 -0.444 - 3TET H46 121 0.989 2.670 -0.320 - 3TET H47 122 1.277 2.584 -0.688 - 3TET H48 123 1.494 2.573 -0.805 - 3TET H49 124 1.609 2.800 -0.866 - 3TET H50 125 1.281 3.010 -0.711 - 3TET H51 126 1.606 3.008 -0.894 - 3TET H52 127 1.492 3.179 -0.681 - 3TET H53 128 1.475 3.182 -0.988 - 3TET H54 129 1.331 3.151 -0.886 - 3TET H55 130 1.378 3.033 -1.003 - 3TET H56 131 1.146 2.500 -0.324 - 3TET H57 132 1.343 2.407 -0.197 - 4TET C67 133 1.683 3.107 -0.669 - 4TET O7 134 1.774 3.042 -0.714 - 4TET C68 135 1.706 3.179 -0.539 - 4TET C69 136 1.829 3.240 -0.517 - 4TET C70 137 1.854 3.299 -0.396 - 4TET C71 138 1.760 3.295 -0.287 - 4TET C72 139 1.793 3.370 -0.161 - 4TET C73 140 1.711 3.456 -0.089 - 4TET C74 141 1.764 3.524 0.024 - 4TET C75 142 1.891 3.491 0.075 - 4TET O8 143 1.918 3.558 0.192 - 4TET C76 144 2.053 3.549 0.234 - 4TET C77 145 1.968 3.400 0.012 - 4TET C78 146 1.919 3.344 -0.110 - 4TET C79 147 1.573 3.486 -0.126 - 4TET C80 148 1.467 3.469 -0.038 - 4TET C81 149 1.334 3.490 -0.078 - 4TET C82 150 1.310 3.526 -0.211 - 4TET C83 151 1.417 3.554 -0.302 - 4TET C84 152 1.546 3.541 -0.252 - 4TET C85 153 1.383 3.595 -0.444 - 4TET N4 154 1.407 3.474 -0.517 - 4TET C86 155 1.468 3.712 -0.492 - 4TET C87 156 1.632 3.238 -0.314 - 4TET C88 157 1.612 3.172 -0.434 - 4TET H58 158 1.901 3.243 -0.598 - 4TET H59 159 1.951 3.340 -0.369 - 4TET H60 160 1.715 3.596 0.088 - 4TET H61 161 2.077 3.627 0.306 - 4TET H62 162 2.122 3.566 0.152 - 4TET H63 163 2.078 3.450 0.274 - 4TET H64 164 2.067 3.371 0.046 - 4TET H65 165 1.985 3.276 -0.163 - 4TET H66 166 1.486 3.432 0.062 - 4TET H67 167 1.259 3.473 -0.001 - 4TET H68 168 1.209 3.549 -0.243 - 4TET H69 169 1.635 3.564 -0.310 - 4TET H70 170 1.277 3.621 -0.456 - 4TET H71 171 1.497 3.463 -0.565 - 4TET H72 172 1.439 3.719 -0.597 - 4TET H73 173 1.576 3.697 -0.483 - 4TET H74 174 1.452 3.807 -0.440 - 4TET H75 175 1.559 3.238 -0.233 - 4TET H76 176 1.516 3.131 -0.462 - 5CAP C89 177 1.756 2.650 0.443 - 5CAP O9 178 1.622 2.687 0.468 - 5CAP H77 179 1.816 2.671 0.533 - 5CAP H78 180 1.802 2.696 0.356 - 5CAP H79 181 1.760 2.541 0.429 - 6CAP C90 182 1.053 3.233 -0.598 - 6CAP C91 183 1.123 3.245 -0.460 - 6CAP C92 184 1.197 3.119 -0.413 - 6CAP C93 185 1.015 3.282 -0.351 - 6CAP O10 186 1.210 3.358 -0.462 - 6CAP C94 187 1.322 3.364 -0.526 - 6CAP O11 188 1.363 3.281 -0.608 - 6CAP H80 189 0.956 3.182 -0.594 - 6CAP H81 190 1.130 3.188 -0.660 - 6CAP H82 191 1.048 3.333 -0.641 - 6CAP H83 192 1.137 3.031 -0.384 - 6CAP H84 193 1.245 3.150 -0.320 - 6CAP H85 194 1.267 3.077 -0.486 - 6CAP H86 195 0.965 3.374 -0.382 - 6CAP H87 196 0.936 3.206 -0.345 - 6CAP H88 197 1.066 3.299 -0.256 - 4.33463 4.33463 4.33463 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14000.0 - 197 - 1TET C1 1 1.305 2.307 0.699 - 1TET O1 2 1.272 2.242 0.800 - 1TET C2 3 1.225 2.430 0.673 - 1TET C3 4 1.268 2.511 0.564 - 1TET C4 5 1.200 2.626 0.529 - 1TET C5 6 1.089 2.664 0.598 - 1TET C6 7 1.020 2.794 0.580 - 1TET C7 8 0.982 2.848 0.452 - 1TET C8 9 0.914 2.966 0.449 - 1TET C9 10 0.881 3.040 0.561 - 1TET O2 11 0.805 3.154 0.559 - 1TET C10 12 0.803 3.234 0.439 - 1TET C11 13 0.928 2.990 0.686 - 1TET C12 14 0.990 2.865 0.695 - 1TET C13 15 1.002 2.772 0.327 - 1TET C14 16 0.967 2.638 0.324 - 1TET C15 17 0.995 2.563 0.203 - 1TET C16 18 1.056 2.626 0.099 - 1TET C17 19 1.093 2.760 0.100 - 1TET C18 20 1.072 2.831 0.221 - 1TET C19 21 1.167 2.816 -0.020 - 1TET N1 22 1.306 2.829 0.017 - 1TET C20 23 1.105 2.948 -0.058 - 1TET C21 24 1.043 2.578 0.697 - 1TET C22 25 1.103 2.458 0.728 - 1TET H1 26 1.363 2.496 0.512 - 1TET H2 27 1.242 2.692 0.454 - 1TET H3 28 0.879 3.001 0.352 - 1TET H4 29 0.901 3.253 0.395 - 1TET H5 30 0.753 3.329 0.457 - 1TET H6 31 0.749 3.178 0.363 - 1TET H7 32 0.906 3.051 0.773 - 1TET H8 33 1.016 2.824 0.791 - 1TET H9 34 0.915 2.582 0.402 - 1TET H10 35 0.955 2.462 0.204 - 1TET H11 36 1.069 2.564 0.011 - 1TET H12 37 1.107 2.933 0.236 - 1TET H13 38 1.160 2.752 -0.107 - 1TET H14 39 1.334 2.834 0.115 - 1TET H15 40 1.101 3.016 0.028 - 1TET H16 41 1.003 2.928 -0.094 - 1TET H17 42 1.159 2.997 -0.140 - 1TET H18 43 0.951 2.602 0.750 - 1TET H19 44 1.058 2.392 0.799 - 2TET C23 45 1.413 2.828 -0.075 - 2TET O3 46 1.392 2.839 -0.198 - 2TET C24 47 1.543 2.866 -0.022 - 2TET C25 48 1.580 2.848 0.111 - 2TET C26 49 1.707 2.881 0.159 - 2TET C27 50 1.797 2.944 0.076 - 2TET C28 51 1.931 3.002 0.128 - 2TET C29 52 2.043 3.008 0.045 - 2TET C30 53 2.152 3.075 0.087 - 2TET C31 54 2.169 3.134 0.213 - 2TET O4 55 2.280 3.198 0.250 - 2TET C32 56 2.257 3.336 0.260 - 2TET C33 57 2.057 3.123 0.295 - 2TET C34 58 1.939 3.063 0.253 - 2TET C35 59 2.057 2.930 -0.082 - 2TET C36 60 2.106 2.988 -0.203 - 2TET C37 61 2.121 2.911 -0.314 - 2TET C38 62 2.093 2.776 -0.313 - 2TET C39 63 2.042 2.711 -0.201 - 2TET C40 64 2.021 2.792 -0.085 - 2TET C41 65 2.005 2.563 -0.199 - 2TET N2 66 1.859 2.551 -0.217 - 2TET C42 67 2.052 2.496 -0.069 - 2TET C43 68 1.762 2.970 -0.056 - 2TET C44 69 1.639 2.930 -0.107 - 2TET H20 70 1.512 2.793 0.177 - 2TET H21 71 1.734 2.863 0.263 - 2TET H22 72 2.238 3.078 0.020 - 2TET H23 73 2.228 3.387 0.168 - 2TET H24 74 2.356 3.380 0.282 - 2TET H25 75 2.188 3.365 0.341 - 2TET H26 76 2.076 3.151 0.398 - 2TET H27 77 1.853 3.075 0.318 - 2TET H28 78 2.131 3.094 -0.204 - 2TET H29 79 2.159 2.961 -0.402 - 2TET H30 80 2.110 2.716 -0.401 - 2TET H31 81 1.979 2.761 0.010 - 2TET H32 82 2.052 2.507 -0.281 - 2TET H33 83 1.792 2.621 -0.185 - 2TET H34 84 2.161 2.505 -0.057 - 2TET H35 85 2.026 2.390 -0.076 - 2TET H36 86 2.009 2.538 0.022 - 2TET H37 87 1.832 3.020 -0.122 - 2TET H38 88 1.622 2.944 -0.212 - 3TET C45 89 1.804 2.437 -0.272 - 3TET O5 90 1.876 2.342 -0.297 - 3TET C46 91 1.658 2.423 -0.284 - 3TET C47 92 1.572 2.525 -0.239 - 3TET C48 93 1.437 2.505 -0.226 - 3TET C49 94 1.378 2.382 -0.257 - 3TET C50 95 1.234 2.381 -0.244 - 3TET C51 96 1.146 2.464 -0.317 - 3TET C52 97 1.013 2.443 -0.300 - 3TET C53 98 0.957 2.353 -0.209 - 3TET O6 99 0.813 2.349 -0.210 - 3TET C54 100 0.763 2.217 -0.186 - 3TET C55 101 1.045 2.283 -0.130 - 3TET C56 102 1.182 2.292 -0.156 - 3TET C57 103 1.185 2.564 -0.415 - 3TET C58 104 1.267 2.530 -0.525 - 3TET C59 105 1.291 2.622 -0.624 - 3TET C60 106 1.230 2.751 -0.619 - 3TET C61 107 1.152 2.788 -0.505 - 3TET C62 108 1.135 2.694 -0.409 - 3TET C63 109 1.098 2.931 -0.503 - 3TET N3 110 1.187 3.021 -0.433 - 3TET C64 111 0.961 2.946 -0.441 - 3TET C65 112 1.462 2.274 -0.290 - 3TET C66 113 1.600 2.293 -0.309 - 3TET H39 114 1.616 2.622 -0.215 - 3TET H40 115 1.372 2.587 -0.201 - 3TET H41 116 0.949 2.501 -0.366 - 3TET H42 117 0.660 2.205 -0.220 - 3TET H43 118 0.762 2.197 -0.078 - 3TET H44 119 0.818 2.144 -0.244 - 3TET H45 120 1.007 2.203 -0.067 - 3TET H46 121 1.254 2.231 -0.102 - 3TET H47 122 1.313 2.433 -0.533 - 3TET H48 123 1.350 2.595 -0.710 - 3TET H49 124 1.239 2.826 -0.697 - 3TET H50 125 1.075 2.715 -0.321 - 3TET H51 126 1.086 2.963 -0.607 - 3TET H52 127 1.225 2.990 -0.344 - 3TET H53 128 0.901 2.862 -0.480 - 3TET H54 129 0.909 3.033 -0.483 - 3TET H55 130 0.961 2.939 -0.332 - 3TET H56 131 1.411 2.179 -0.300 - 3TET H57 132 1.666 2.210 -0.333 - 4TET C67 133 1.241 3.139 -0.479 - 4TET O7 134 1.200 3.190 -0.582 - 4TET C68 135 1.357 3.203 -0.417 - 4TET C69 136 1.426 3.308 -0.485 - 4TET C70 137 1.538 3.369 -0.433 - 4TET C71 138 1.570 3.347 -0.296 - 4TET C72 139 1.688 3.419 -0.244 - 4TET C73 140 1.697 3.560 -0.235 - 4TET C74 141 1.813 3.617 -0.176 - 4TET C75 142 1.909 3.535 -0.111 - 4TET O8 143 2.029 3.585 -0.057 - 4TET C76 144 2.058 3.724 -0.056 - 4TET C77 145 1.883 3.401 -0.101 - 4TET C78 146 1.775 3.339 -0.167 - 4TET C79 147 1.592 3.652 -0.289 - 4TET C80 148 1.454 3.639 -0.256 - 4TET C81 149 1.364 3.735 -0.311 - 4TET C82 150 1.410 3.837 -0.389 - 4TET C83 151 1.543 3.848 -0.417 - 4TET C84 152 1.635 3.756 -0.367 - 4TET C85 153 1.579 3.947 -0.524 - 4TET N4 154 1.650 3.880 -0.630 - 4TET C86 155 1.664 4.056 -0.474 - 4TET C87 156 1.498 3.252 -0.227 - 4TET C88 157 1.392 3.185 -0.283 - 4TET H58 158 1.391 3.334 -0.583 - 4TET H59 159 1.593 3.439 -0.495 - 4TET H60 160 1.826 3.725 -0.177 - 4TET H61 161 2.086 3.756 -0.158 - 4TET H62 162 2.149 3.750 -0.000 - 4TET H63 163 1.976 3.778 -0.008 - 4TET H64 164 1.952 3.336 -0.048 - 4TET H65 165 1.760 3.231 -0.170 - 4TET H66 166 1.416 3.558 -0.194 - 4TET H67 167 1.261 3.733 -0.276 - 4TET H68 168 1.342 3.915 -0.425 - 4TET H69 169 1.742 3.773 -0.378 - 4TET H70 170 1.492 4.001 -0.564 - 4TET H71 171 1.671 3.783 -0.609 - 4TET H72 172 1.617 4.110 -0.391 - 4TET H73 173 1.684 4.133 -0.550 - 4TET H74 174 1.758 4.013 -0.441 - 4TET H75 175 1.535 3.236 -0.126 - 4TET H76 176 1.337 3.112 -0.226 - 5CAP C89 177 1.463 2.141 0.653 - 5CAP O9 178 1.410 2.271 0.613 - 5CAP H77 179 1.511 2.145 0.751 - 5CAP H78 180 1.539 2.110 0.580 - 5CAP H79 181 1.388 2.061 0.655 - 6CAP C90 182 1.561 3.987 -1.051 - 6CAP C91 183 1.609 4.074 -0.934 - 6CAP C92 184 1.533 4.224 -0.934 - 6CAP C93 185 1.753 4.120 -0.957 - 6CAP O10 186 1.585 4.032 -0.801 - 6CAP C94 187 1.635 3.910 -0.762 - 6CAP O11 188 1.651 3.817 -0.838 - 6CAP H80 189 1.565 4.042 -1.145 - 6CAP H81 190 1.461 3.950 -1.030 - 6CAP H82 191 1.624 3.898 -1.057 - 6CAP H83 192 1.583 4.293 -0.865 - 6CAP H84 193 1.426 4.211 -0.915 - 6CAP H85 194 1.533 4.264 -1.036 - 6CAP H86 195 1.769 4.187 -1.041 - 6CAP H87 196 1.795 4.161 -0.864 - 6CAP H88 197 1.815 4.030 -0.972 - 4.34753 4.34753 4.34753 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20000.0 - 197 - 1TET C1 1 0.880 2.390 0.501 - 1TET O1 2 0.771 2.334 0.513 - 1TET C2 3 0.965 2.415 0.622 - 1TET C3 4 1.091 2.474 0.612 - 1TET C4 5 1.158 2.516 0.729 - 1TET C5 6 1.105 2.496 0.860 - 1TET C6 7 1.189 2.536 0.982 - 1TET C7 8 1.243 2.665 0.993 - 1TET C8 9 1.334 2.687 1.101 - 1TET C9 10 1.367 2.584 1.190 - 1TET O2 11 1.447 2.618 1.295 - 1TET C10 12 1.459 2.514 1.396 - 1TET C11 13 1.320 2.456 1.163 - 1TET C12 14 1.222 2.431 1.069 - 1TET C13 15 1.217 2.781 0.904 - 1TET C14 16 1.079 2.818 0.889 - 1TET C15 17 1.057 2.935 0.820 - 1TET C16 18 1.157 3.018 0.776 - 1TET C17 19 1.291 2.982 0.789 - 1TET C18 20 1.315 2.858 0.849 - 1TET C19 21 1.407 3.074 0.760 - 1TET N1 22 1.507 3.012 0.671 - 1TET C20 23 1.466 3.126 0.889 - 1TET C21 24 0.980 2.432 0.863 - 1TET C22 25 0.919 2.390 0.749 - 1TET H1 26 1.124 2.499 0.511 - 1TET H2 27 1.254 2.566 0.714 - 1TET H3 28 1.378 2.787 1.110 - 1TET H4 29 1.528 2.437 1.363 - 1TET H5 30 1.362 2.468 1.418 - 1TET H6 31 1.512 2.550 1.486 - 1TET H7 32 1.352 2.372 1.225 - 1TET H8 33 1.180 2.332 1.053 - 1TET H9 34 0.998 2.760 0.935 - 1TET H10 35 0.956 2.970 0.806 - 1TET H11 36 1.132 3.115 0.732 - 1TET H12 37 1.419 2.832 0.864 - 1TET H13 38 1.363 3.159 0.706 - 1TET H14 39 1.498 2.912 0.655 - 1TET H15 40 1.566 3.167 0.876 - 1TET H16 41 1.479 3.038 0.953 - 1TET H17 42 1.401 3.202 0.931 - 1TET H18 43 0.936 2.411 0.961 - 1TET H19 44 0.830 2.329 0.761 - 2TET C23 45 1.590 3.085 0.586 - 2TET O3 46 1.575 3.208 0.579 - 2TET C24 47 1.690 3.013 0.506 - 2TET C25 48 1.713 2.873 0.512 - 2TET C26 49 1.811 2.807 0.443 - 2TET C27 50 1.907 2.884 0.368 - 2TET C28 51 2.011 2.816 0.287 - 2TET C29 52 1.991 2.754 0.159 - 2TET C30 53 2.097 2.694 0.095 - 2TET C31 54 2.224 2.702 0.153 - 2TET O4 55 2.330 2.643 0.086 - 2TET C32 56 2.452 2.616 0.152 - 2TET C33 57 2.241 2.755 0.276 - 2TET C34 58 2.135 2.816 0.346 - 2TET C35 59 1.867 2.750 0.091 - 2TET C36 60 1.785 2.862 0.080 - 2TET C37 61 1.664 2.858 0.013 - 2TET C38 62 1.617 2.741 -0.040 - 2TET C39 63 1.698 2.622 -0.036 - 2TET C40 64 1.818 2.627 0.036 - 2TET C41 65 1.650 2.485 -0.090 - 2TET N2 66 1.555 2.496 -0.199 - 2TET C42 67 1.566 2.409 0.012 - 2TET C43 68 1.880 3.020 0.356 - 2TET C44 69 1.773 3.081 0.423 - 2TET H20 70 1.652 2.806 0.572 - 2TET H21 71 1.816 2.699 0.451 - 2TET H22 72 2.081 2.639 0.003 - 2TET H23 73 2.520 2.580 0.074 - 2TET H24 74 2.443 2.543 0.233 - 2TET H25 75 2.502 2.709 0.184 - 2TET H26 76 2.329 2.740 0.339 - 2TET H27 77 2.144 2.859 0.445 - 2TET H28 78 1.814 2.959 0.120 - 2TET H29 79 1.616 2.953 -0.000 - 2TET H30 80 1.517 2.744 -0.080 - 2TET H31 81 1.874 2.534 0.038 - 2TET H32 82 1.729 2.417 -0.119 - 2TET H33 83 1.454 2.491 -0.179 - 2TET H34 84 1.540 2.310 -0.029 - 2TET H35 85 1.469 2.452 0.037 - 2TET H36 86 1.626 2.384 0.099 - 2TET H37 87 1.944 3.081 0.294 - 2TET H38 88 1.754 3.187 0.410 - 3TET C45 89 1.590 2.526 -0.332 - 3TET O5 90 1.708 2.539 -0.366 - 3TET C46 91 1.484 2.558 -0.433 - 3TET C47 92 1.347 2.534 -0.405 - 3TET C48 93 1.251 2.561 -0.508 - 3TET C49 94 1.288 2.604 -0.633 - 3TET C50 95 1.186 2.627 -0.737 - 3TET C51 96 1.188 2.738 -0.823 - 3TET C52 97 1.090 2.746 -0.920 - 3TET C53 98 0.990 2.646 -0.945 - 3TET O6 99 0.901 2.661 -1.048 - 3TET C54 100 0.906 2.782 -1.124 - 3TET C55 101 0.993 2.539 -0.858 - 3TET C56 102 1.086 2.525 -0.757 - 3TET C57 103 1.277 2.855 -0.812 - 3TET C58 104 1.352 2.898 -0.926 - 3TET C59 105 1.427 3.014 -0.905 - 3TET C60 106 1.426 3.083 -0.785 - 3TET C61 107 1.361 3.031 -0.671 - 3TET C62 108 1.285 2.915 -0.685 - 3TET C63 109 1.359 3.105 -0.528 - 3TET N3 110 1.358 3.250 -0.554 - 3TET C64 111 1.490 3.060 -0.449 - 3TET C65 112 1.422 2.622 -0.659 - 3TET C66 113 1.516 2.597 -0.558 - 3TET H39 114 1.310 2.508 -0.306 - 3TET H40 115 1.146 2.540 -0.497 - 3TET H41 116 1.086 2.834 -0.984 - 3TET H42 117 0.894 2.870 -1.059 - 3TET H43 118 0.829 2.791 -1.202 - 3TET H44 119 1.001 2.784 -1.179 - 3TET H45 120 0.921 2.460 -0.870 - 3TET H46 121 1.073 2.430 -0.705 - 3TET H47 122 1.346 2.840 -1.016 - 3TET H48 123 1.487 3.046 -0.990 - 3TET H49 124 1.492 3.169 -0.779 - 3TET H50 125 1.226 2.884 -0.599 - 3TET H51 126 1.278 3.067 -0.466 - 3TET H52 127 1.433 3.288 -0.610 - 3TET H53 128 1.487 3.087 -0.343 - 3TET H54 129 1.582 3.102 -0.492 - 3TET H55 130 1.496 2.950 -0.454 - 3TET H56 131 1.461 2.656 -0.754 - 3TET H57 132 1.621 2.614 -0.574 - 4TET C67 133 1.258 3.339 -0.510 - 4TET O7 134 1.188 3.310 -0.417 - 4TET C68 135 1.262 3.478 -0.565 - 4TET C69 136 1.190 3.579 -0.504 - 4TET C70 137 1.192 3.718 -0.544 - 4TET C71 138 1.259 3.752 -0.662 - 4TET C72 139 1.257 3.891 -0.707 - 4TET C73 140 1.364 3.963 -0.763 - 4TET C74 141 1.346 4.097 -0.794 - 4TET C75 142 1.223 4.159 -0.780 - 4TET O8 143 1.198 4.294 -0.792 - 4TET C76 144 1.301 4.377 -0.848 - 4TET C77 145 1.114 4.088 -0.732 - 4TET C78 146 1.128 3.952 -0.696 - 4TET C79 147 1.505 3.912 -0.780 - 4TET C80 148 1.577 3.937 -0.901 - 4TET C81 149 1.701 3.876 -0.919 - 4TET C82 150 1.757 3.794 -0.820 - 4TET C83 151 1.690 3.774 -0.701 - 4TET C84 152 1.565 3.835 -0.681 - 4TET C85 153 1.751 3.682 -0.601 - 4TET N4 154 1.667 3.565 -0.593 - 4TET C86 155 1.754 3.741 -0.462 - 4TET C87 156 1.333 3.648 -0.729 - 4TET C88 157 1.326 3.513 -0.688 - 4TET H58 158 1.139 3.554 -0.411 - 4TET H59 159 1.145 3.796 -0.485 - 4TET H60 160 1.431 4.157 -0.827 - 4TET H61 161 1.258 4.478 -0.852 - 4TET H62 162 1.327 4.344 -0.949 - 4TET H63 163 1.391 4.380 -0.787 - 4TET H64 164 1.016 4.135 -0.730 - 4TET H65 165 1.042 3.894 -0.664 - 4TET H66 166 1.531 3.993 -0.981 - 4TET H67 167 1.747 3.896 -1.016 - 4TET H68 168 1.852 3.747 -0.841 - 4TET H69 169 1.511 3.814 -0.590 - 4TET H70 170 1.851 3.653 -0.636 - 4TET H71 171 1.597 3.567 -0.517 - 4TET H72 172 1.653 3.761 -0.427 - 4TET H73 173 1.817 3.831 -0.462 - 4TET H74 174 1.803 3.668 -0.397 - 4TET H75 175 1.385 3.668 -0.821 - 4TET H76 176 1.377 3.437 -0.747 - 5CAP C89 177 0.852 2.416 0.262 - 5CAP O9 178 0.934 2.427 0.381 - 5CAP H77 179 0.815 2.314 0.248 - 5CAP H78 180 0.915 2.431 0.174 - 5CAP H79 181 0.770 2.487 0.249 - 6CAP C90 182 1.778 3.183 -0.773 - 6CAP C91 183 1.874 3.294 -0.733 - 6CAP C92 184 1.972 3.307 -0.848 - 6CAP C93 185 1.956 3.276 -0.602 - 6CAP O10 186 1.809 3.427 -0.724 - 6CAP C94 187 1.703 3.441 -0.637 - 6CAP O11 188 1.624 3.357 -0.607 - 6CAP H80 189 1.717 3.149 -0.689 - 6CAP H81 190 1.827 3.094 -0.814 - 6CAP H82 191 1.709 3.225 -0.848 - 6CAP H83 192 1.924 3.314 -0.946 - 6CAP H84 193 2.026 3.212 -0.851 - 6CAP H85 194 2.028 3.397 -0.822 - 6CAP H86 195 2.018 3.187 -0.610 - 6CAP H87 196 2.021 3.361 -0.581 - 6CAP H88 197 1.894 3.270 -0.512 - 4.33762 4.33762 4.33762 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22000.0 - 197 - 1TET C1 1 0.793 2.596 0.420 - 1TET O1 2 0.764 2.478 0.433 - 1TET C2 3 0.830 2.644 0.289 - 1TET C3 4 0.801 2.774 0.251 - 1TET C4 5 0.844 2.828 0.129 - 1TET C5 6 0.896 2.746 0.025 - 1TET C6 7 0.944 2.803 -0.097 - 1TET C7 8 1.076 2.788 -0.151 - 1TET C8 9 1.106 2.851 -0.266 - 1TET C9 10 1.015 2.925 -0.335 - 1TET O2 11 1.041 2.986 -0.457 - 1TET C10 12 1.148 2.933 -0.529 - 1TET C11 13 0.891 2.945 -0.283 - 1TET C12 14 0.852 2.881 -0.166 - 1TET C13 15 1.172 2.698 -0.085 - 1TET C14 16 1.223 2.585 -0.157 - 1TET C15 17 1.299 2.487 -0.090 - 1TET C16 18 1.331 2.505 0.047 - 1TET C17 19 1.294 2.627 0.115 - 1TET C18 20 1.213 2.713 0.048 - 1TET C19 21 1.337 2.657 0.264 - 1TET N1 22 1.481 2.683 0.256 - 1TET C20 23 1.306 2.546 0.354 - 1TET C21 24 0.909 2.605 0.057 - 1TET C22 25 0.878 2.555 0.189 - 1TET H1 26 0.770 2.845 0.327 - 1TET H2 27 0.826 2.935 0.114 - 1TET H3 28 1.204 2.833 -0.308 - 1TET H4 29 1.146 2.973 -0.631 - 1TET H5 30 1.139 2.825 -0.536 - 1TET H6 31 1.239 2.972 -0.482 - 1TET H7 32 0.824 3.009 -0.339 - 1TET H8 33 0.755 2.900 -0.120 - 1TET H9 34 1.189 2.566 -0.258 - 1TET H10 35 1.320 2.394 -0.143 - 1TET H11 36 1.388 2.425 0.095 - 1TET H12 37 1.175 2.799 0.101 - 1TET H13 38 1.281 2.738 0.311 - 1TET H14 39 1.533 2.627 0.189 - 1TET H15 40 1.357 2.453 0.326 - 1TET H16 41 1.199 2.521 0.349 - 1TET H17 42 1.329 2.567 0.458 - 1TET H18 43 0.947 2.540 -0.021 - 1TET H19 44 0.904 2.453 0.215 - 2TET C23 45 1.550 2.786 0.317 - 2TET O3 46 1.491 2.863 0.394 - 2TET C24 47 1.690 2.806 0.288 - 2TET C25 48 1.774 2.698 0.243 - 2TET C26 49 1.909 2.724 0.213 - 2TET C27 50 1.967 2.847 0.235 - 2TET C28 51 2.110 2.864 0.227 - 2TET C29 52 2.180 2.968 0.156 - 2TET C30 53 2.320 2.969 0.164 - 2TET C31 54 2.396 2.879 0.243 - 2TET O4 55 2.530 2.875 0.248 - 2TET C32 56 2.612 2.985 0.225 - 2TET C33 57 2.325 2.785 0.315 - 2TET C34 58 2.185 2.772 0.304 - 2TET C35 59 2.112 3.071 0.069 - 2TET C36 60 2.163 3.200 0.054 - 2TET C37 61 2.108 3.293 -0.032 - 2TET C38 62 2.000 3.261 -0.116 - 2TET C39 63 1.941 3.129 -0.112 - 2TET C40 64 2.001 3.041 -0.021 - 2TET C41 65 1.829 3.091 -0.210 - 2TET N2 66 1.712 3.066 -0.128 - 2TET C42 67 1.872 2.974 -0.298 - 2TET C43 68 1.883 2.951 0.274 - 2TET C44 69 1.752 2.933 0.304 - 2TET H20 70 1.730 2.600 0.225 - 2TET H21 71 1.977 2.651 0.171 - 2TET H22 72 2.381 3.039 0.108 - 2TET H23 73 2.579 3.077 0.275 - 2TET H24 74 2.622 3.005 0.119 - 2TET H25 75 2.714 2.969 0.262 - 2TET H26 76 2.377 2.714 0.377 - 2TET H27 77 2.135 2.695 0.362 - 2TET H28 78 2.244 3.230 0.120 - 2TET H29 79 2.155 3.390 -0.028 - 2TET H30 80 1.970 3.338 -0.185 - 2TET H31 81 1.968 2.937 -0.012 - 2TET H32 82 1.814 3.179 -0.274 - 2TET H33 83 1.726 3.033 -0.033 - 2TET H34 84 1.955 3.007 -0.361 - 2TET H35 85 1.784 2.954 -0.358 - 2TET H36 86 1.902 2.892 -0.233 - 2TET H37 87 1.931 3.047 0.288 - 2TET H38 88 1.690 3.016 0.334 - 3TET C45 89 1.586 3.082 -0.173 - 3TET O5 90 1.560 3.105 -0.293 - 3TET C46 91 1.469 3.072 -0.091 - 3TET C47 92 1.487 3.057 0.056 - 3TET C48 93 1.372 3.063 0.141 - 3TET C49 94 1.241 3.074 0.087 - 3TET C50 95 1.116 3.083 0.180 - 3TET C51 96 1.007 3.179 0.154 - 3TET C52 97 0.906 3.197 0.247 - 3TET C53 98 0.899 3.127 0.368 - 3TET O6 99 0.800 3.146 0.463 - 3TET C54 100 0.694 3.242 0.436 - 3TET C55 101 1.008 3.038 0.394 - 3TET C56 102 1.115 3.017 0.307 - 3TET C57 103 1.001 3.263 0.037 - 3TET C58 104 0.907 3.240 -0.063 - 3TET C59 105 0.902 3.324 -0.174 - 3TET C60 106 0.985 3.444 -0.180 - 3TET C61 107 1.071 3.472 -0.075 - 3TET C62 108 1.086 3.374 0.022 - 3TET C63 109 1.161 3.594 -0.078 - 3TET N3 110 1.287 3.562 -0.154 - 3TET C64 111 1.182 3.655 0.061 - 3TET C65 112 1.231 3.077 -0.053 - 3TET C66 113 1.339 3.082 -0.139 - 3TET H39 114 1.590 3.044 0.090 - 3TET H40 115 1.396 3.067 0.246 - 3TET H41 116 0.830 3.274 0.232 - 3TET H42 117 0.640 3.231 0.342 - 3TET H43 118 0.738 3.342 0.431 - 3TET H44 119 0.616 3.238 0.513 - 3TET H45 120 1.014 2.984 0.488 - 3TET H46 121 1.200 2.956 0.334 - 3TET H47 122 0.836 3.158 -0.053 - 3TET H48 123 0.832 3.318 -0.257 - 3TET H49 124 0.967 3.519 -0.256 - 3TET H50 125 1.158 3.384 0.103 - 3TET H51 126 1.104 3.669 -0.133 - 3TET H52 127 1.312 3.465 -0.168 - 3TET H53 128 1.213 3.761 0.062 - 3TET H54 129 1.262 3.592 0.101 - 3TET H55 130 1.089 3.663 0.119 - 3TET H56 131 1.137 3.077 -0.105 - 3TET H57 132 1.313 3.092 -0.244 - 4TET C67 133 1.374 3.658 -0.204 - 4TET O7 134 1.359 3.778 -0.184 - 4TET C68 135 1.489 3.615 -0.286 - 4TET C69 136 1.518 3.482 -0.296 - 4TET C70 137 1.640 3.452 -0.362 - 4TET C71 138 1.720 3.552 -0.429 - 4TET C72 139 1.838 3.511 -0.508 - 4TET C73 140 1.828 3.406 -0.607 - 4TET C74 141 1.950 3.375 -0.669 - 4TET C75 142 2.075 3.441 -0.647 - 4TET O8 143 2.187 3.406 -0.720 - 4TET C76 144 2.312 3.446 -0.662 - 4TET C77 145 2.073 3.540 -0.553 - 4TET C78 146 1.960 3.570 -0.479 - 4TET C79 147 1.709 3.338 -0.652 - 4TET C80 148 1.608 3.402 -0.729 - 4TET C81 149 1.499 3.324 -0.771 - 4TET C82 150 1.495 3.187 -0.748 - 4TET C83 151 1.595 3.125 -0.682 - 4TET C84 152 1.708 3.196 -0.635 - 4TET C85 153 1.591 2.975 -0.676 - 4TET N4 154 1.515 2.925 -0.560 - 4TET C86 155 1.729 2.905 -0.678 - 4TET C87 156 1.671 3.683 -0.428 - 4TET C88 157 1.560 3.717 -0.352 - 4TET H58 158 1.465 3.404 -0.241 - 4TET H59 159 1.665 3.347 -0.372 - 4TET H60 160 1.961 3.302 -0.748 - 4TET H61 161 2.316 3.428 -0.554 - 4TET H62 162 2.329 3.553 -0.670 - 4TET H63 163 2.394 3.393 -0.711 - 4TET H64 164 2.160 3.597 -0.521 - 4TET H65 165 1.968 3.646 -0.403 - 4TET H66 166 1.616 3.509 -0.744 - 4TET H67 167 1.414 3.360 -0.829 - 4TET H68 168 1.407 3.134 -0.781 - 4TET H69 169 1.794 3.158 -0.582 - 4TET H70 170 1.540 2.944 -0.769 - 4TET H71 171 1.538 2.975 -0.474 - 4TET H72 172 1.793 2.955 -0.752 - 4TET H73 173 1.725 2.800 -0.708 - 4TET H74 174 1.771 2.913 -0.578 - 4TET H75 175 1.730 3.758 -0.480 - 4TET H76 176 1.526 3.820 -0.355 - 5CAP C89 177 0.796 2.629 0.653 - 5CAP O9 178 0.803 2.687 0.525 - 5CAP H77 179 0.694 2.591 0.665 - 5CAP H78 180 0.816 2.701 0.733 - 5CAP H79 181 0.864 2.543 0.664 - 6CAP C90 182 1.253 2.606 -0.625 - 6CAP C91 183 1.405 2.587 -0.641 - 6CAP C92 184 1.434 2.528 -0.779 - 6CAP C93 185 1.458 2.502 -0.525 - 6CAP O10 186 1.470 2.720 -0.647 - 6CAP C94 187 1.467 2.802 -0.541 - 6CAP O11 188 1.421 2.779 -0.431 - 6CAP H80 189 1.196 2.515 -0.641 - 6CAP H81 190 1.211 2.676 -0.699 - 6CAP H82 191 1.220 2.640 -0.526 - 6CAP H83 192 1.413 2.421 -0.774 - 6CAP H84 193 1.541 2.534 -0.797 - 6CAP H85 194 1.374 2.573 -0.859 - 6CAP H86 195 1.469 2.547 -0.427 - 6CAP H87 196 1.401 2.410 -0.514 - 6CAP H88 197 1.559 2.482 -0.560 - 4.33341 4.33341 4.33341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24000.0 - 197 - 1TET C1 1 1.184 2.753 -0.026 - 1TET O1 2 1.188 2.875 -0.018 - 1TET C2 3 1.237 2.676 0.089 - 1TET C3 4 1.283 2.736 0.206 - 1TET C4 5 1.337 2.656 0.310 - 1TET C5 6 1.351 2.515 0.296 - 1TET C6 7 1.413 2.425 0.399 - 1TET C7 8 1.363 2.420 0.533 - 1TET C8 9 1.415 2.333 0.625 - 1TET C9 10 1.505 2.233 0.589 - 1TET O2 11 1.539 2.142 0.685 - 1TET C10 12 1.603 2.025 0.643 - 1TET C11 13 1.554 2.236 0.453 - 1TET C12 14 1.518 2.330 0.361 - 1TET C13 15 1.252 2.503 0.585 - 1TET C14 16 1.136 2.502 0.518 - 1TET C15 17 1.022 2.580 0.550 - 1TET C16 18 1.029 2.661 0.662 - 1TET C17 19 1.154 2.667 0.735 - 1TET C18 20 1.268 2.589 0.697 - 1TET C19 21 1.173 2.758 0.853 - 1TET N1 22 1.267 2.859 0.817 - 1TET C20 23 1.217 2.687 0.984 - 1TET C21 24 1.317 2.459 0.165 - 1TET C22 25 1.262 2.542 0.070 - 1TET H1 26 1.275 2.844 0.218 - 1TET H2 27 1.360 2.714 0.400 - 1TET H3 28 1.372 2.337 0.725 - 1TET H4 29 1.702 2.027 0.595 - 1TET H5 30 1.528 1.969 0.586 - 1TET H6 31 1.624 1.967 0.734 - 1TET H7 32 1.622 2.158 0.419 - 1TET H8 33 1.561 2.325 0.262 - 1TET H9 34 1.129 2.432 0.435 - 1TET H10 35 0.935 2.578 0.486 - 1TET H11 36 0.947 2.724 0.693 - 1TET H12 37 1.364 2.589 0.747 - 1TET H13 38 1.076 2.807 0.872 - 1TET H14 39 1.343 2.835 0.756 - 1TET H15 40 1.317 2.648 0.964 - 1TET H16 41 1.155 2.597 0.993 - 1TET H17 42 1.209 2.746 1.076 - 1TET H18 43 1.329 2.352 0.154 - 1TET H19 44 1.231 2.495 -0.022 - 2TET C23 45 1.284 2.984 0.877 - 2TET O3 46 1.224 3.006 0.979 - 2TET C24 47 1.394 3.061 0.819 - 2TET C25 48 1.463 3.013 0.705 - 2TET C26 49 1.560 3.092 0.642 - 2TET C27 50 1.590 3.223 0.683 - 2TET C28 51 1.680 3.317 0.604 - 2TET C29 52 1.683 3.322 0.460 - 2TET C30 53 1.780 3.403 0.394 - 2TET C31 54 1.871 3.471 0.467 - 2TET O4 55 1.967 3.538 0.396 - 2TET C32 56 2.045 3.636 0.464 - 2TET C33 57 1.871 3.465 0.607 - 2TET C34 58 1.774 3.390 0.675 - 2TET C35 59 1.587 3.255 0.366 - 2TET C36 60 1.455 3.248 0.404 - 2TET C37 61 1.366 3.176 0.329 - 2TET C38 62 1.406 3.109 0.213 - 2TET C39 63 1.535 3.129 0.163 - 2TET C40 64 1.625 3.198 0.244 - 2TET C41 65 1.590 3.064 0.039 - 2TET N2 66 1.489 3.072 -0.069 - 2TET C42 67 1.632 2.916 0.058 - 2TET C43 68 1.520 3.275 0.792 - 2TET C44 69 1.425 3.195 0.858 - 2TET H20 70 1.440 2.921 0.653 - 2TET H21 71 1.602 3.057 0.548 - 2TET H22 72 1.778 3.412 0.286 - 2TET H23 73 2.106 3.697 0.397 - 2TET H24 74 2.109 3.583 0.535 - 2TET H25 75 1.979 3.706 0.516 - 2TET H26 76 1.947 3.515 0.667 - 2TET H27 77 1.781 3.374 0.783 - 2TET H28 78 1.417 3.310 0.485 - 2TET H29 79 1.265 3.157 0.364 - 2TET H30 80 1.340 3.040 0.161 - 2TET H31 81 1.726 3.214 0.208 - 2TET H32 82 1.679 3.121 0.009 - 2TET H33 83 1.403 3.023 -0.048 - 2TET H34 84 1.548 2.850 0.084 - 2TET H35 85 1.710 2.900 0.133 - 2TET H36 86 1.671 2.881 -0.038 - 2TET H37 87 1.536 3.376 0.829 - 2TET H38 88 1.370 3.240 0.940 - 3TET C45 89 1.500 3.151 -0.184 - 3TET O5 90 1.608 3.203 -0.202 - 3TET C46 91 1.393 3.177 -0.282 - 3TET C47 92 1.408 3.256 -0.400 - 3TET C48 93 1.305 3.270 -0.494 - 3TET C49 94 1.186 3.199 -0.468 - 3TET C50 95 1.076 3.216 -0.572 - 3TET C51 96 1.005 3.107 -0.632 - 3TET C52 97 0.896 3.136 -0.713 - 3TET C53 98 0.855 3.265 -0.741 - 3TET O6 99 0.750 3.284 -0.828 - 3TET C54 100 0.673 3.405 -0.827 - 3TET C55 101 0.925 3.368 -0.683 - 3TET C56 102 1.045 3.345 -0.616 - 3TET C57 103 1.046 2.968 -0.617 - 3TET C58 104 0.958 2.861 -0.584 - 3TET C59 105 0.999 2.726 -0.586 - 3TET C60 106 1.132 2.702 -0.616 - 3TET C61 107 1.226 2.803 -0.652 - 3TET C62 108 1.178 2.934 -0.647 - 3TET C63 109 1.357 2.756 -0.692 - 3TET N3 110 1.462 2.848 -0.646 - 3TET C64 111 1.376 2.737 -0.842 - 3TET C65 112 1.170 3.125 -0.353 - 3TET C66 113 1.270 3.114 -0.261 - 3TET H39 114 1.500 3.311 -0.415 - 3TET H40 115 1.327 3.321 -0.588 - 3TET H41 116 0.842 3.055 -0.762 - 3TET H42 117 0.592 3.407 -0.900 - 3TET H43 118 0.746 3.483 -0.853 - 3TET H44 119 0.635 3.429 -0.728 - 3TET H45 120 0.895 3.470 -0.707 - 3TET H46 121 1.098 3.431 -0.576 - 3TET H47 122 0.856 2.882 -0.552 - 3TET H48 123 0.933 2.643 -0.564 - 3TET H49 124 1.163 2.598 -0.604 - 3TET H50 125 1.248 3.011 -0.681 - 3TET H51 126 1.376 2.656 -0.651 - 3TET H52 127 1.450 2.949 -0.652 - 3TET H53 128 1.309 2.657 -0.874 - 3TET H54 129 1.475 2.706 -0.873 - 3TET H55 130 1.356 2.830 -0.896 - 3TET H56 131 1.084 3.061 -0.346 - 3TET H57 132 1.259 3.062 -0.166 - 4TET C67 133 1.590 2.802 -0.612 - 4TET O7 134 1.616 2.681 -0.600 - 4TET C68 135 1.697 2.890 -0.566 - 4TET C69 136 1.832 2.868 -0.605 - 4TET C70 137 1.935 2.952 -0.553 - 4TET C71 138 1.904 3.055 -0.462 - 4TET C72 139 2.014 3.146 -0.413 - 4TET C73 140 2.008 3.286 -0.409 - 4TET C74 141 2.123 3.357 -0.366 - 4TET C75 142 2.242 3.293 -0.328 - 4TET O8 143 2.346 3.374 -0.292 - 4TET C76 144 2.478 3.319 -0.286 - 4TET C77 145 2.247 3.150 -0.331 - 4TET C78 146 2.132 3.083 -0.372 - 4TET C79 147 1.902 3.362 -0.463 - 4TET C80 148 1.848 3.465 -0.382 - 4TET C81 149 1.747 3.546 -0.434 - 4TET C82 150 1.697 3.526 -0.560 - 4TET C83 151 1.749 3.426 -0.642 - 4TET C84 152 1.846 3.342 -0.595 - 4TET C85 153 1.688 3.401 -0.777 - 4TET N4 154 1.631 3.267 -0.783 - 4TET C86 155 1.790 3.416 -0.893 - 4TET C87 156 1.771 3.081 -0.435 - 4TET C88 157 1.669 3.007 -0.490 - 4TET H58 158 1.853 2.789 -0.676 - 4TET H59 159 2.039 2.939 -0.584 - 4TET H60 160 2.120 3.465 -0.369 - 4TET H61 161 2.546 3.401 -0.261 - 4TET H62 162 2.520 3.273 -0.376 - 4TET H63 163 2.480 3.248 -0.202 - 4TET H64 164 2.334 3.094 -0.295 - 4TET H65 165 2.136 2.975 -0.376 - 4TET H66 166 1.887 3.484 -0.283 - 4TET H67 167 1.710 3.627 -0.371 - 4TET H68 168 1.620 3.597 -0.588 - 4TET H69 169 1.886 3.263 -0.657 - 4TET H70 170 1.607 3.473 -0.789 - 4TET H71 171 1.670 3.190 -0.729 - 4TET H72 172 1.735 3.405 -0.987 - 4TET H73 173 1.870 3.343 -0.882 - 4TET H74 174 1.830 3.517 -0.880 - 4TET H75 175 1.745 3.168 -0.375 - 4TET H76 176 1.569 3.041 -0.464 - 5CAP C89 177 1.090 2.774 -0.241 - 5CAP O9 178 1.132 2.686 -0.131 - 5CAP H77 179 1.008 2.838 -0.204 - 5CAP H78 180 1.068 2.712 -0.327 - 5CAP H79 181 1.168 2.842 -0.274 - 6CAP C90 182 1.219 3.241 -0.898 - 6CAP C91 183 1.329 3.288 -0.994 - 6CAP C92 184 1.285 3.416 -1.069 - 6CAP C93 185 1.359 3.178 -1.091 - 6CAP O10 186 1.447 3.329 -0.923 - 6CAP C94 187 1.512 3.236 -0.845 - 6CAP O11 188 1.472 3.127 -0.808 - 6CAP H80 189 1.239 3.140 -0.864 - 6CAP H81 190 1.121 3.241 -0.949 - 6CAP H82 191 1.221 3.306 -0.810 - 6CAP H83 192 1.370 3.466 -1.115 - 6CAP H84 193 1.241 3.484 -0.995 - 6CAP H85 194 1.211 3.394 -1.146 - 6CAP H86 195 1.438 3.209 -1.158 - 6CAP H87 196 1.384 3.086 -1.038 - 6CAP H88 197 1.267 3.161 -1.147 - 4.33779 4.33779 4.33779 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26000.0 - 197 - 1TET C1 1 1.368 2.745 -0.051 - 1TET O1 2 1.386 2.869 -0.017 - 1TET C2 3 1.371 2.649 0.064 - 1TET C3 4 1.380 2.690 0.196 - 1TET C4 5 1.368 2.600 0.304 - 1TET C5 6 1.363 2.462 0.283 - 1TET C6 7 1.365 2.364 0.394 - 1TET C7 8 1.277 2.375 0.504 - 1TET C8 9 1.295 2.282 0.610 - 1TET C9 10 1.399 2.190 0.620 - 1TET O2 11 1.416 2.100 0.721 - 1TET C10 12 1.348 2.126 0.845 - 1TET C11 13 1.481 2.183 0.510 - 1TET C12 14 1.458 2.265 0.400 - 1TET C13 15 1.161 2.470 0.505 - 1TET C14 16 1.068 2.470 0.404 - 1TET C15 17 0.962 2.569 0.400 - 1TET C16 18 0.952 2.670 0.499 - 1TET C17 19 1.052 2.670 0.599 - 1TET C18 20 1.147 2.569 0.602 - 1TET C19 21 1.050 2.776 0.708 - 1TET N1 22 1.176 2.846 0.727 - 1TET C20 23 1.007 2.720 0.843 - 1TET C21 24 1.352 2.418 0.152 - 1TET C22 25 1.358 2.509 0.042 - 1TET H1 26 1.392 2.794 0.222 - 1TET H2 27 1.374 2.639 0.404 - 1TET H3 28 1.215 2.279 0.683 - 1TET H4 29 1.387 2.057 0.920 - 1TET H5 30 1.239 2.115 0.845 - 1TET H6 31 1.382 2.225 0.875 - 1TET H7 32 1.557 2.106 0.512 - 1TET H8 33 1.513 2.244 0.309 - 1TET H9 34 1.072 2.385 0.335 - 1TET H10 35 0.892 2.559 0.318 - 1TET H11 36 0.871 2.742 0.488 - 1TET H12 37 1.220 2.569 0.681 - 1TET H13 38 0.972 2.846 0.676 - 1TET H14 39 1.261 2.795 0.706 - 1TET H15 40 0.904 2.691 0.823 - 1TET H16 41 1.014 2.798 0.919 - 1TET H17 42 1.062 2.630 0.874 - 1TET H18 43 1.345 2.312 0.131 - 1TET H19 44 1.338 2.470 -0.056 - 2TET C23 45 1.195 2.978 0.760 - 2TET O3 46 1.101 3.043 0.806 - 2TET C24 47 1.325 3.040 0.731 - 2TET C25 48 1.415 2.989 0.639 - 2TET C26 49 1.544 3.045 0.626 - 2TET C27 50 1.575 3.169 0.684 - 2TET C28 51 1.703 3.240 0.654 - 2TET C29 52 1.725 3.287 0.516 - 2TET C30 53 1.846 3.343 0.484 - 2TET C31 54 1.942 3.365 0.581 - 2TET O4 55 2.050 3.423 0.531 - 2TET C32 56 2.168 3.422 0.614 - 2TET C33 57 1.917 3.331 0.716 - 2TET C34 58 1.793 3.269 0.747 - 2TET C35 59 1.628 3.262 0.406 - 2TET C36 60 1.493 3.287 0.409 - 2TET C37 61 1.411 3.258 0.304 - 2TET C38 62 1.461 3.204 0.186 - 2TET C39 63 1.602 3.180 0.183 - 2TET C40 64 1.682 3.207 0.289 - 2TET C41 65 1.664 3.121 0.056 - 2TET N2 66 1.573 3.119 -0.054 - 2TET C42 67 1.703 2.972 0.085 - 2TET C43 68 1.480 3.223 0.775 - 2TET C44 69 1.363 3.149 0.811 - 2TET H20 70 1.385 2.903 0.580 - 2TET H21 71 1.609 2.997 0.554 - 2TET H22 72 1.869 3.367 0.380 - 2TET H23 73 2.176 3.495 0.695 - 2TET H24 74 2.255 3.432 0.546 - 2TET H25 75 2.169 3.324 0.664 - 2TET H26 76 1.987 3.351 0.796 - 2TET H27 77 1.774 3.239 0.849 - 2TET H28 78 1.447 3.339 0.492 - 2TET H29 79 1.304 3.274 0.320 - 2TET H30 80 1.397 3.176 0.103 - 2TET H31 81 1.786 3.179 0.269 - 2TET H32 82 1.748 3.184 0.024 - 2TET H33 83 1.502 3.044 -0.056 - 2TET H34 84 1.746 2.977 0.185 - 2TET H35 85 1.779 2.935 0.015 - 2TET H36 86 1.618 2.902 0.085 - 2TET H37 87 1.510 3.307 0.838 - 2TET H38 88 1.306 3.188 0.895 - 3TET C45 89 1.573 3.202 -0.160 - 3TET O5 90 1.668 3.278 -0.169 - 3TET C46 91 1.459 3.206 -0.260 - 3TET C47 92 1.474 3.267 -0.387 - 3TET C48 93 1.370 3.272 -0.476 - 3TET C49 94 1.242 3.221 -0.443 - 3TET C50 95 1.121 3.241 -0.519 - 3TET C51 96 1.035 3.140 -0.560 - 3TET C52 97 0.914 3.172 -0.613 - 3TET C53 98 0.869 3.303 -0.635 - 3TET O6 99 0.747 3.317 -0.705 - 3TET C54 100 0.736 3.444 -0.778 - 3TET C55 101 0.957 3.409 -0.599 - 3TET C56 102 1.078 3.374 -0.533 - 3TET C57 103 1.072 3.001 -0.548 - 3TET C58 104 0.993 2.908 -0.477 - 3TET C59 105 1.027 2.773 -0.471 - 3TET C60 106 1.147 2.728 -0.535 - 3TET C61 107 1.226 2.820 -0.608 - 3TET C62 108 1.183 2.952 -0.613 - 3TET C63 109 1.361 2.777 -0.669 - 3TET N3 110 1.471 2.870 -0.632 - 3TET C64 111 1.347 2.763 -0.820 - 3TET C65 112 1.224 3.155 -0.322 - 3TET C66 113 1.337 3.145 -0.230 - 3TET H39 114 1.571 3.308 -0.412 - 3TET H40 115 1.384 3.329 -0.568 - 3TET H41 116 0.851 3.085 -0.630 - 3TET H42 117 0.660 3.433 -0.856 - 3TET H43 118 0.825 3.477 -0.832 - 3TET H44 119 0.694 3.520 -0.710 - 3TET H45 120 0.929 3.514 -0.614 - 3TET H46 121 1.144 3.457 -0.508 - 3TET H47 122 0.902 2.924 -0.418 - 3TET H48 123 0.956 2.701 -0.432 - 3TET H49 124 1.190 2.628 -0.528 - 3TET H50 125 1.245 3.025 -0.666 - 3TET H51 126 1.382 2.678 -0.627 - 3TET H52 127 1.462 2.971 -0.638 - 3TET H53 128 1.438 2.740 -0.876 - 3TET H54 129 1.312 2.855 -0.868 - 3TET H55 130 1.275 2.682 -0.837 - 3TET H56 131 1.127 3.122 -0.288 - 3TET H57 132 1.322 3.105 -0.131 - 4TET C67 133 1.602 2.823 -0.638 - 4TET O7 134 1.623 2.705 -0.641 - 4TET C68 135 1.710 2.922 -0.605 - 4TET C69 136 1.842 2.912 -0.660 - 4TET C70 137 1.945 2.998 -0.617 - 4TET C71 138 1.923 3.086 -0.517 - 4TET C72 139 2.037 3.165 -0.482 - 4TET C73 140 2.036 3.303 -0.501 - 4TET C74 141 2.152 3.382 -0.467 - 4TET C75 142 2.261 3.323 -0.403 - 4TET O8 143 2.372 3.403 -0.378 - 4TET C76 144 2.451 3.362 -0.262 - 4TET C77 145 2.269 3.182 -0.397 - 4TET C78 146 2.158 3.106 -0.434 - 4TET C79 147 1.918 3.379 -0.542 - 4TET C80 148 1.859 3.471 -0.451 - 4TET C81 149 1.740 3.533 -0.476 - 4TET C82 150 1.671 3.502 -0.597 - 4TET C83 151 1.723 3.410 -0.687 - 4TET C84 152 1.846 3.346 -0.664 - 4TET C85 153 1.649 3.381 -0.811 - 4TET N4 154 1.595 3.245 -0.812 - 4TET C86 155 1.731 3.403 -0.941 - 4TET C87 156 1.796 3.104 -0.459 - 4TET C88 157 1.694 3.017 -0.501 - 4TET H58 158 1.865 2.844 -0.742 - 4TET H59 159 2.039 2.987 -0.668 - 4TET H60 160 2.154 3.490 -0.474 - 4TET H61 161 2.504 3.444 -0.213 - 4TET H62 162 2.525 3.288 -0.294 - 4TET H63 163 2.385 3.315 -0.189 - 4TET H64 164 2.359 3.133 -0.361 - 4TET H65 165 2.167 2.999 -0.424 - 4TET H66 166 1.901 3.483 -0.352 - 4TET H67 167 1.697 3.600 -0.402 - 4TET H68 168 1.573 3.549 -0.607 - 4TET H69 169 1.886 3.272 -0.732 - 4TET H70 170 1.565 3.452 -0.819 - 4TET H71 171 1.640 3.180 -0.748 - 4TET H72 172 1.667 3.376 -1.026 - 4TET H73 173 1.820 3.339 -0.946 - 4TET H74 174 1.761 3.506 -0.961 - 4TET H75 175 1.775 3.172 -0.378 - 4TET H76 176 1.601 3.018 -0.445 - 5CAP C89 177 1.348 2.805 -0.274 - 5CAP O9 178 1.361 2.707 -0.176 - 5CAP H77 179 1.412 2.888 -0.246 - 5CAP H78 180 1.244 2.838 -0.285 - 5CAP H79 181 1.384 2.757 -0.365 - 6CAP C90 182 1.162 3.256 -0.879 - 6CAP C91 183 1.271 3.272 -0.990 - 6CAP C92 184 1.250 3.399 -1.071 - 6CAP C93 185 1.277 3.158 -1.087 - 6CAP O10 186 1.392 3.308 -0.927 - 6CAP C94 187 1.464 3.214 -0.847 - 6CAP O11 188 1.450 3.096 -0.840 - 6CAP H80 189 1.177 3.338 -0.807 - 6CAP H81 190 1.185 3.160 -0.831 - 6CAP H82 191 1.058 3.251 -0.916 - 6CAP H83 192 1.339 3.412 -1.133 - 6CAP H84 193 1.235 3.484 -1.003 - 6CAP H85 194 1.162 3.393 -1.135 - 6CAP H86 195 1.288 3.060 -1.041 - 6CAP H87 196 1.182 3.155 -1.139 - 6CAP H88 197 1.349 3.173 -1.170 - 4.32332 4.32332 4.32332 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38000.0 - 197 - 1TET C1 1 1.310 2.370 0.821 - 1TET O1 2 1.295 2.327 0.706 - 1TET C2 3 1.369 2.505 0.837 - 1TET C3 4 1.398 2.589 0.728 - 1TET C4 5 1.440 2.717 0.745 - 1TET C5 6 1.462 2.771 0.876 - 1TET C6 7 1.498 2.910 0.889 - 1TET C7 8 1.433 3.015 0.817 - 1TET C8 9 1.482 3.142 0.835 - 1TET C9 10 1.589 3.178 0.918 - 1TET O2 11 1.624 3.309 0.942 - 1TET C10 12 1.759 3.349 0.961 - 1TET C11 13 1.650 3.075 0.985 - 1TET C12 14 1.605 2.944 0.974 - 1TET C13 15 1.312 2.994 0.739 - 1TET C14 16 1.205 2.915 0.785 - 1TET C15 17 1.091 2.894 0.698 - 1TET C16 18 1.071 2.960 0.578 - 1TET C17 19 1.177 3.046 0.531 - 1TET C18 20 1.292 3.065 0.617 - 1TET C19 21 1.162 3.119 0.399 - 1TET N1 22 1.287 3.087 0.327 - 1TET C20 23 1.155 3.273 0.424 - 1TET C21 24 1.438 2.692 0.989 - 1TET C22 25 1.401 2.556 0.971 - 1TET H1 26 1.374 2.540 0.635 - 1TET H2 27 1.451 2.780 0.659 - 1TET H3 28 1.432 3.229 0.793 - 1TET H4 29 1.817 3.324 0.872 - 1TET H5 30 1.809 3.293 1.042 - 1TET H6 31 1.757 3.457 0.977 - 1TET H7 32 1.737 3.087 1.047 - 1TET H8 33 1.660 2.867 1.027 - 1TET H9 34 1.205 2.865 0.881 - 1TET H10 35 1.018 2.819 0.729 - 1TET H11 36 0.982 2.951 0.517 - 1TET H12 37 1.377 3.126 0.586 - 1TET H13 38 1.068 3.089 0.354 - 1TET H14 39 1.365 3.046 0.379 - 1TET H15 40 1.238 3.310 0.485 - 1TET H16 41 1.063 3.301 0.478 - 1TET H17 42 1.165 3.322 0.327 - 1TET H18 43 1.467 2.736 1.084 - 1TET H19 44 1.382 2.496 1.058 - 2TET C23 45 1.309 3.091 0.194 - 2TET O3 46 1.219 3.136 0.121 - 2TET C24 47 1.442 3.059 0.138 - 2TET C25 48 1.478 3.120 0.020 - 2TET C26 49 1.599 3.093 -0.039 - 2TET C27 50 1.697 3.004 0.024 - 2TET C28 51 1.835 2.975 -0.036 - 2TET C29 52 1.890 2.845 -0.039 - 2TET C30 53 2.027 2.830 -0.080 - 2TET C31 54 2.107 2.937 -0.119 - 2TET O4 55 2.238 2.906 -0.160 - 2TET C32 56 2.291 2.998 -0.256 - 2TET C33 57 2.050 3.066 -0.105 - 2TET C34 58 1.916 3.082 -0.067 - 2TET C35 59 1.816 2.725 -0.012 - 2TET C36 60 1.883 2.617 0.053 - 2TET C37 61 1.813 2.496 0.074 - 2TET C38 62 1.683 2.480 0.028 - 2TET C39 63 1.615 2.587 -0.031 - 2TET C40 64 1.680 2.708 -0.048 - 2TET C41 65 1.465 2.569 -0.067 - 2TET N2 66 1.447 2.600 -0.210 - 2TET C42 67 1.373 2.649 0.017 - 2TET C43 68 1.653 2.949 0.145 - 2TET C44 69 1.527 2.970 0.200 - 2TET H20 70 1.428 3.204 -0.027 - 2TET H21 71 1.625 3.144 -0.131 - 2TET H22 72 2.066 2.730 -0.076 - 2TET H23 73 2.287 3.103 -0.226 - 2TET H24 74 2.240 2.988 -0.352 - 2TET H25 75 2.395 2.967 -0.276 - 2TET H26 76 2.116 3.150 -0.128 - 2TET H27 77 1.871 3.181 -0.057 - 2TET H28 78 1.982 2.619 0.097 - 2TET H29 79 1.871 2.411 0.111 - 2TET H30 80 1.627 2.389 0.047 - 2TET H31 81 1.623 2.785 -0.100 - 2TET H32 82 1.442 2.464 -0.045 - 2TET H33 83 1.521 2.652 -0.258 - 2TET H34 84 1.383 2.617 0.121 - 2TET H35 85 1.270 2.633 -0.015 - 2TET H36 86 1.404 2.754 0.010 - 2TET H37 87 1.718 2.884 0.202 - 2TET H38 88 1.498 2.918 0.290 - 3TET C45 89 1.343 2.557 -0.287 - 3TET O5 90 1.261 2.482 -0.237 - 3TET C46 91 1.331 2.596 -0.431 - 3TET C47 92 1.386 2.719 -0.474 - 3TET C48 93 1.385 2.757 -0.609 - 3TET C49 94 1.328 2.671 -0.705 - 3TET C50 95 1.303 2.726 -0.835 - 3TET C51 96 1.395 2.806 -0.906 - 3TET C52 97 1.355 2.857 -1.026 - 3TET C53 98 1.229 2.837 -1.077 - 3TET O6 99 1.208 2.889 -1.207 - 3TET C54 100 1.074 2.933 -1.233 - 3TET C55 101 1.137 2.755 -1.008 - 3TET C56 102 1.175 2.703 -0.887 - 3TET C57 103 1.536 2.837 -0.865 - 3TET C58 104 1.616 2.735 -0.821 - 3TET C59 105 1.749 2.765 -0.784 - 3TET C60 106 1.796 2.895 -0.794 - 3TET C61 107 1.714 2.999 -0.851 - 3TET C62 108 1.587 2.963 -0.884 - 3TET C63 109 1.768 3.137 -0.857 - 3TET N3 110 1.719 3.216 -0.741 - 3TET C64 111 1.732 3.203 -0.993 - 3TET C65 112 1.282 2.544 -0.664 - 3TET C66 113 1.285 2.508 -0.529 - 3TET H39 114 1.429 2.788 -0.401 - 3TET H40 115 1.426 2.855 -0.630 - 3TET H41 116 1.420 2.921 -1.085 - 3TET H42 117 1.072 3.010 -1.312 - 3TET H43 118 1.036 2.974 -1.139 - 3TET H44 119 1.010 2.856 -1.275 - 3TET H45 120 1.041 2.724 -1.045 - 3TET H46 121 1.113 2.629 -0.838 - 3TET H47 122 1.584 2.632 -0.805 - 3TET H48 123 1.811 2.688 -0.740 - 3TET H49 124 1.896 2.919 -0.758 - 3TET H50 125 1.521 3.039 -0.924 - 3TET H51 126 1.877 3.133 -0.854 - 3TET H52 127 1.617 3.223 -0.725 - 3TET H53 128 1.748 3.148 -1.086 - 3TET H54 129 1.795 3.292 -1.005 - 3TET H55 130 1.626 3.228 -0.991 - 3TET H56 131 1.238 2.475 -0.735 - 3TET H57 132 1.247 2.413 -0.494 - 4TET C67 133 1.800 3.284 -0.655 - 4TET O7 134 1.915 3.301 -0.695 - 4TET C68 135 1.752 3.340 -0.525 - 4TET C69 136 1.809 3.440 -0.458 - 4TET C70 137 1.757 3.493 -0.341 - 4TET C71 138 1.648 3.430 -0.275 - 4TET C72 139 1.608 3.480 -0.138 - 4TET C73 140 1.475 3.489 -0.091 - 4TET C74 141 1.450 3.522 0.040 - 4TET C75 142 1.556 3.544 0.141 - 4TET O8 143 1.537 3.579 0.272 - 4TET C76 144 1.397 3.569 0.328 - 4TET C77 145 1.687 3.546 0.092 - 4TET C78 146 1.707 3.508 -0.046 - 4TET C79 147 1.356 3.474 -0.183 - 4TET C80 148 1.239 3.411 -0.133 - 4TET C81 149 1.127 3.399 -0.220 - 4TET C82 150 1.136 3.433 -0.353 - 4TET C83 151 1.253 3.496 -0.403 - 4TET C84 152 1.361 3.512 -0.315 - 4TET C85 153 1.269 3.530 -0.553 - 4TET N4 154 1.371 3.447 -0.624 - 4TET C86 155 1.292 3.676 -0.580 - 4TET C87 156 1.590 3.324 -0.342 - 4TET C88 157 1.636 3.283 -0.464 - 4TET H58 158 1.900 3.484 -0.498 - 4TET H59 159 1.791 3.585 -0.294 - 4TET H60 160 1.347 3.525 0.074 - 4TET H61 161 1.332 3.635 0.269 - 4TET H62 162 1.394 3.611 0.427 - 4TET H63 163 1.354 3.469 0.324 - 4TET H64 164 1.770 3.577 0.155 - 4TET H65 165 1.811 3.499 -0.077 - 4TET H66 166 1.231 3.374 -0.032 - 4TET H67 167 1.032 3.355 -0.194 - 4TET H68 168 1.058 3.407 -0.425 - 4TET H69 169 1.443 3.573 -0.350 - 4TET H70 170 1.170 3.510 -0.594 - 4TET H71 171 1.469 3.454 -0.596 - 4TET H72 172 1.201 3.727 -0.547 - 4TET H73 173 1.307 3.692 -0.687 - 4TET H74 174 1.363 3.720 -0.511 - 4TET H75 175 1.514 3.262 -0.295 - 4TET H76 176 1.577 3.204 -0.509 - 5CAP C89 177 1.233 2.165 0.909 - 5CAP O9 178 1.273 2.301 0.931 - 5CAP H77 179 1.135 2.171 0.860 - 5CAP H78 180 1.226 2.116 1.007 - 5CAP H79 181 1.309 2.122 0.844 - 6CAP C90 182 1.190 3.063 -0.759 - 6CAP C91 183 1.148 3.200 -0.787 - 6CAP C92 184 0.997 3.229 -0.782 - 6CAP C93 185 1.192 3.229 -0.933 - 6CAP O10 186 1.209 3.296 -0.696 - 6CAP C94 187 1.339 3.334 -0.691 - 6CAP O11 188 1.434 3.270 -0.731 - 6CAP H80 189 1.125 2.987 -0.803 - 6CAP H81 190 1.196 3.048 -0.651 - 6CAP H82 191 1.290 3.036 -0.794 - 6CAP H83 192 0.974 3.335 -0.772 - 6CAP H84 193 0.965 3.172 -0.693 - 6CAP H85 194 0.948 3.183 -0.868 - 6CAP H86 195 1.178 3.335 -0.956 - 6CAP H87 196 1.298 3.205 -0.945 - 6CAP H88 197 1.129 3.174 -1.003 - 4.33272 4.33272 4.33272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44000.0 - 197 - 1TET C1 1 1.599 2.192 0.478 - 1TET O1 2 1.582 2.082 0.426 - 1TET C2 3 1.473 2.276 0.512 - 1TET C3 4 1.489 2.400 0.569 - 1TET C4 5 1.379 2.484 0.596 - 1TET C5 6 1.249 2.446 0.570 - 1TET C6 7 1.142 2.540 0.592 - 1TET C7 8 1.041 2.573 0.494 - 1TET C8 9 0.932 2.659 0.533 - 1TET C9 10 0.932 2.716 0.656 - 1TET O2 11 0.829 2.814 0.667 - 1TET C10 12 0.856 2.931 0.742 - 1TET C11 13 1.040 2.702 0.748 - 1TET C12 14 1.135 2.608 0.714 - 1TET C13 15 1.023 2.506 0.364 - 1TET C14 16 0.916 2.419 0.340 - 1TET C15 17 0.904 2.370 0.209 - 1TET C16 18 0.991 2.398 0.109 - 1TET C17 19 1.102 2.474 0.131 - 1TET C18 20 1.124 2.524 0.266 - 1TET C19 21 1.201 2.501 0.025 - 1TET N1 22 1.340 2.499 0.082 - 1TET C20 23 1.182 2.640 -0.053 - 1TET C21 24 1.229 2.319 0.518 - 1TET C22 25 1.338 2.235 0.490 - 1TET H1 26 1.584 2.449 0.593 - 1TET H2 27 1.411 2.583 0.628 - 1TET H3 28 0.857 2.670 0.454 - 1TET H4 29 0.767 2.994 0.736 - 1TET H5 30 0.935 2.993 0.699 - 1TET H6 31 0.873 2.901 0.845 - 1TET H7 32 1.038 2.752 0.844 - 1TET H8 33 1.212 2.585 0.788 - 1TET H9 34 0.839 2.393 0.413 - 1TET H10 35 0.819 2.304 0.193 - 1TET H11 36 0.977 2.358 0.009 - 1TET H12 37 1.212 2.583 0.291 - 1TET H13 38 1.181 2.423 -0.050 - 1TET H14 39 1.354 2.535 0.177 - 1TET H15 40 1.203 2.724 0.013 - 1TET H16 41 1.079 2.649 -0.088 - 1TET H17 42 1.256 2.637 -0.134 - 1TET H18 43 1.133 2.276 0.487 - 1TET H19 44 1.317 2.134 0.456 - 2TET C23 45 1.453 2.473 0.010 - 2TET O3 46 1.444 2.433 -0.099 - 2TET C24 47 1.588 2.460 0.082 - 2TET C25 48 1.714 2.435 0.019 - 2TET C26 49 1.832 2.428 0.088 - 2TET C27 50 1.834 2.436 0.230 - 2TET C28 51 1.956 2.411 0.308 - 2TET C29 52 1.986 2.470 0.429 - 2TET C30 53 2.103 2.431 0.498 - 2TET C31 54 2.190 2.330 0.455 - 2TET O4 55 2.306 2.293 0.513 - 2TET C32 56 2.348 2.374 0.626 - 2TET C33 57 2.148 2.267 0.334 - 2TET C34 58 2.037 2.314 0.264 - 2TET C35 59 1.910 2.583 0.486 - 2TET C36 60 1.866 2.587 0.621 - 2TET C37 61 1.791 2.696 0.670 - 2TET C38 62 1.758 2.795 0.578 - 2TET C39 63 1.792 2.795 0.445 - 2TET C40 64 1.875 2.693 0.402 - 2TET C41 65 1.747 2.906 0.358 - 2TET N2 66 1.697 2.857 0.227 - 2TET C42 67 1.859 3.011 0.347 - 2TET C43 68 1.709 2.450 0.300 - 2TET C44 69 1.595 2.465 0.226 - 2TET H20 70 1.726 2.441 -0.089 - 2TET H21 71 1.919 2.422 0.023 - 2TET H22 72 2.120 2.486 0.590 - 2TET H23 73 2.453 2.345 0.640 - 2TET H24 74 2.291 2.355 0.717 - 2TET H25 75 2.349 2.482 0.608 - 2TET H26 76 2.216 2.193 0.295 - 2TET H27 77 2.008 2.259 0.175 - 2TET H28 78 1.884 2.498 0.680 - 2TET H29 79 1.752 2.705 0.772 - 2TET H30 80 1.694 2.869 0.627 - 2TET H31 81 1.921 2.690 0.303 - 2TET H32 82 1.667 2.952 0.415 - 2TET H33 83 1.753 2.787 0.179 - 2TET H34 84 1.949 2.966 0.304 - 2TET H35 85 1.877 3.046 0.449 - 2TET H36 86 1.820 3.091 0.284 - 2TET H37 87 1.710 2.447 0.409 - 2TET H38 88 1.506 2.474 0.287 - 3TET C45 89 1.593 2.918 0.153 - 3TET O5 90 1.540 3.016 0.201 - 3TET C46 91 1.562 2.865 0.021 - 3TET C47 92 1.448 2.908 -0.051 - 3TET C48 93 1.421 2.877 -0.182 - 3TET C49 94 1.505 2.781 -0.244 - 3TET C50 95 1.482 2.743 -0.383 - 3TET C51 96 1.459 2.832 -0.491 - 3TET C52 97 1.438 2.777 -0.625 - 3TET C53 98 1.447 2.645 -0.644 - 3TET O6 99 1.442 2.602 -0.775 - 3TET C54 100 1.428 2.458 -0.807 - 3TET C55 101 1.467 2.561 -0.538 - 3TET C56 102 1.485 2.605 -0.409 - 3TET C57 103 1.464 2.977 -0.485 - 3TET C58 104 1.568 3.050 -0.420 - 3TET C59 105 1.572 3.188 -0.424 - 3TET C60 106 1.472 3.260 -0.481 - 3TET C61 107 1.366 3.198 -0.549 - 3TET C62 108 1.368 3.055 -0.549 - 3TET C63 109 1.255 3.272 -0.617 - 3TET N3 110 1.306 3.393 -0.676 - 3TET C64 111 1.152 3.322 -0.516 - 3TET C65 112 1.619 2.736 -0.178 - 3TET C66 113 1.645 2.773 -0.045 - 3TET H39 114 1.383 2.985 -0.011 - 3TET H40 115 1.339 2.912 -0.244 - 3TET H41 116 1.419 2.851 -0.703 - 3TET H42 117 1.494 2.394 -0.749 - 3TET H43 118 1.447 2.451 -0.915 - 3TET H44 119 1.325 2.428 -0.784 - 3TET H45 120 1.481 2.454 -0.546 - 3TET H46 121 1.499 2.532 -0.331 - 3TET H47 122 1.652 2.991 -0.382 - 3TET H48 123 1.654 3.245 -0.384 - 3TET H49 124 1.478 3.368 -0.485 - 3TET H50 125 1.288 3.007 -0.604 - 3TET H51 126 1.198 3.205 -0.683 - 3TET H52 127 1.364 3.452 -0.617 - 3TET H53 128 1.181 3.418 -0.472 - 3TET H54 129 1.143 3.250 -0.434 - 3TET H55 130 1.059 3.326 -0.572 - 3TET H56 131 1.678 2.660 -0.227 - 3TET H57 132 1.731 2.725 0.001 - 4TET C67 133 1.275 3.432 -0.810 - 4TET O7 134 1.213 3.359 -0.885 - 4TET C68 135 1.335 3.556 -0.863 - 4TET C69 136 1.282 3.614 -0.985 - 4TET C70 137 1.337 3.730 -1.037 - 4TET C71 138 1.441 3.791 -0.966 - 4TET C72 139 1.491 3.917 -1.025 - 4TET C73 140 1.531 4.037 -0.955 - 4TET C74 141 1.589 4.138 -1.031 - 4TET C75 142 1.612 4.122 -1.172 - 4TET O8 143 1.676 4.213 -1.248 - 4TET C76 144 1.639 4.348 -1.234 - 4TET C77 145 1.581 3.999 -1.225 - 4TET C78 146 1.525 3.897 -1.159 - 4TET C79 147 1.504 4.066 -0.807 - 4TET C80 148 1.589 4.146 -0.733 - 4TET C81 149 1.573 4.159 -0.594 - 4TET C82 150 1.468 4.100 -0.529 - 4TET C83 151 1.375 4.026 -0.604 - 4TET C84 152 1.392 4.011 -0.740 - 4TET C85 153 1.266 3.947 -0.532 - 4TET N4 154 1.301 3.808 -0.547 - 4TET C86 155 1.130 3.989 -0.594 - 4TET C87 156 1.490 3.742 -0.848 - 4TET C88 157 1.443 3.623 -0.800 - 4TET H58 158 1.200 3.567 -1.038 - 4TET H59 159 1.307 3.770 -1.133 - 4TET H60 160 1.619 4.231 -0.982 - 4TET H61 161 1.691 4.422 -1.295 - 4TET H62 162 1.662 4.380 -1.132 - 4TET H63 163 1.535 4.364 -1.266 - 4TET H64 164 1.605 3.984 -1.330 - 4TET H65 165 1.505 3.806 -1.214 - 4TET H66 166 1.679 4.198 -0.767 - 4TET H67 167 1.647 4.215 -0.538 - 4TET H68 168 1.454 4.114 -0.422 - 4TET H69 169 1.330 3.943 -0.799 - 4TET H70 170 1.261 3.976 -0.426 - 4TET H71 171 1.344 3.789 -0.637 - 4TET H72 172 1.119 3.975 -0.701 - 4TET H73 173 1.115 4.096 -0.576 - 4TET H74 174 1.047 3.938 -0.541 - 4TET H75 175 1.577 3.783 -0.796 - 4TET H76 176 1.490 3.588 -0.708 - 5CAP C89 177 1.827 2.148 0.498 - 5CAP O9 178 1.720 2.230 0.533 - 5CAP H77 179 1.827 2.048 0.541 - 5CAP H78 180 1.920 2.199 0.528 - 5CAP H79 181 1.832 2.137 0.390 - 6CAP C90 182 1.275 3.513 -0.228 - 6CAP C91 183 1.309 3.663 -0.211 - 6CAP C92 184 1.456 3.687 -0.186 - 6CAP C93 185 1.232 3.726 -0.091 - 6CAP O10 186 1.271 3.738 -0.325 - 6CAP C94 187 1.322 3.717 -0.447 - 6CAP O11 188 1.384 3.616 -0.489 - 6CAP H80 189 1.174 3.508 -0.274 - 6CAP H81 190 1.275 3.464 -0.131 - 6CAP H82 191 1.343 3.462 -0.297 - 6CAP H83 192 1.483 3.791 -0.209 - 6CAP H84 193 1.516 3.627 -0.254 - 6CAP H85 194 1.479 3.664 -0.083 - 6CAP H86 195 1.261 3.690 0.008 - 6CAP H87 196 1.264 3.831 -0.094 - 6CAP H88 197 1.123 3.720 -0.096 - 4.34034 4.34034 4.34034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48000.0 - 197 - 1TET C1 1 1.782 2.659 0.684 - 1TET O1 2 1.720 2.571 0.746 - 1TET C2 3 1.728 2.798 0.700 - 1TET C3 4 1.624 2.818 0.792 - 1TET C4 5 1.572 2.948 0.817 - 1TET C5 6 1.621 3.054 0.739 - 1TET C6 7 1.569 3.190 0.762 - 1TET C7 8 1.432 3.220 0.783 - 1TET C8 9 1.392 3.352 0.815 - 1TET C9 10 1.475 3.454 0.810 - 1TET O2 11 1.415 3.578 0.839 - 1TET C10 12 1.500 3.695 0.832 - 1TET C11 13 1.610 3.435 0.777 - 1TET C12 14 1.656 3.304 0.758 - 1TET C13 15 1.324 3.118 0.769 - 1TET C14 16 1.234 3.086 0.870 - 1TET C15 17 1.138 2.986 0.856 - 1TET C16 18 1.123 2.931 0.729 - 1TET C17 19 1.198 2.971 0.620 - 1TET C18 20 1.307 3.063 0.641 - 1TET C19 21 1.190 2.894 0.490 - 1TET N1 22 1.319 2.834 0.472 - 1TET C20 23 1.148 2.992 0.375 - 1TET C21 24 1.721 3.034 0.646 - 1TET C22 25 1.772 2.907 0.615 - 1TET H1 26 1.586 2.732 0.847 - 1TET H2 27 1.493 2.956 0.891 - 1TET H3 28 1.287 3.366 0.841 - 1TET H4 29 1.448 3.787 0.856 - 1TET H5 30 1.548 3.706 0.734 - 1TET H6 31 1.576 3.702 0.911 - 1TET H7 32 1.677 3.517 0.755 - 1TET H8 33 1.759 3.295 0.724 - 1TET H9 34 1.248 3.126 0.971 - 1TET H10 35 1.078 2.959 0.941 - 1TET H11 36 1.050 2.850 0.718 - 1TET H12 37 1.372 3.095 0.560 - 1TET H13 38 1.110 2.821 0.497 - 1TET H14 39 1.389 2.877 0.412 - 1TET H15 40 1.158 2.947 0.276 - 1TET H16 41 1.209 3.083 0.374 - 1TET H17 42 1.041 3.012 0.383 - 1TET H18 43 1.749 3.111 0.575 - 1TET H19 44 1.853 2.898 0.545 - 2TET C23 45 1.335 2.701 0.494 - 2TET O3 46 1.252 2.625 0.536 - 2TET C24 47 1.459 2.644 0.431 - 2TET C25 48 1.467 2.513 0.387 - 2TET C26 49 1.587 2.459 0.333 - 2TET C27 50 1.705 2.534 0.316 - 2TET C28 51 1.829 2.468 0.256 - 2TET C29 52 1.901 2.523 0.155 - 2TET C30 53 2.022 2.455 0.119 - 2TET C31 54 2.056 2.331 0.162 - 2TET O4 55 2.156 2.247 0.113 - 2TET C32 56 2.216 2.276 -0.012 - 2TET C33 57 1.976 2.275 0.263 - 2TET C34 58 1.867 2.345 0.312 - 2TET C35 59 1.863 2.638 0.071 - 2TET C36 60 1.948 2.752 0.064 - 2TET C37 61 1.906 2.858 -0.009 - 2TET C38 62 1.781 2.860 -0.072 - 2TET C39 63 1.696 2.748 -0.067 - 2TET C40 64 1.741 2.638 0.009 - 2TET C41 65 1.565 2.742 -0.131 - 2TET N2 66 1.575 2.764 -0.275 - 2TET C42 67 1.462 2.843 -0.071 - 2TET C43 68 1.689 2.672 0.348 - 2TET C44 69 1.569 2.727 0.404 - 2TET H20 70 1.385 2.442 0.388 - 2TET H21 71 1.586 2.354 0.306 - 2TET H22 72 2.081 2.506 0.044 - 2TET H23 73 2.304 2.212 -0.024 - 2TET H24 74 2.248 2.379 -0.021 - 2TET H25 75 2.148 2.264 -0.098 - 2TET H26 76 2.003 2.174 0.289 - 2TET H27 77 1.804 2.313 0.393 - 2TET H28 78 2.040 2.741 0.119 - 2TET H29 79 1.978 2.939 -0.013 - 2TET H30 80 1.740 2.941 -0.130 - 2TET H31 81 1.674 2.554 0.020 - 2TET H32 82 1.523 2.646 -0.102 - 2TET H33 83 1.540 2.852 -0.311 - 2TET H34 84 1.363 2.822 -0.112 - 2TET H35 85 1.494 2.940 -0.111 - 2TET H36 86 1.464 2.837 0.038 - 2TET H37 87 1.768 2.747 0.344 - 2TET H38 88 1.577 2.831 0.437 - 3TET C45 89 1.588 2.659 -0.360 - 3TET O5 90 1.624 2.549 -0.319 - 3TET C46 91 1.564 2.688 -0.502 - 3TET C47 92 1.499 2.808 -0.543 - 3TET C48 93 1.456 2.829 -0.672 - 3TET C49 94 1.468 2.723 -0.765 - 3TET C50 95 1.413 2.741 -0.898 - 3TET C51 96 1.439 2.850 -0.981 - 3TET C52 97 1.366 2.857 -1.103 - 3TET C53 98 1.282 2.759 -1.146 - 3TET O6 99 1.213 2.785 -1.263 - 3TET C54 100 1.100 2.703 -1.304 - 3TET C55 101 1.260 2.647 -1.065 - 3TET C56 102 1.329 2.643 -0.940 - 3TET C57 103 1.535 2.957 -0.945 - 3TET C58 104 1.664 2.921 -0.892 - 3TET C59 105 1.760 3.023 -0.863 - 3TET C60 106 1.725 3.159 -0.881 - 3TET C61 107 1.597 3.195 -0.932 - 3TET C62 108 1.512 3.093 -0.971 - 3TET C63 109 1.568 3.342 -0.948 - 3TET N3 110 1.453 3.374 -0.866 - 3TET C64 111 1.549 3.376 -1.092 - 3TET C65 112 1.526 2.600 -0.722 - 3TET C66 113 1.575 2.582 -0.596 - 3TET H39 114 1.484 2.889 -0.473 - 3TET H40 115 1.406 2.925 -0.689 - 3TET H41 116 1.381 2.932 -1.180 - 3TET H42 117 1.128 2.598 -1.312 - 3TET H43 118 1.057 2.726 -1.401 - 3TET H44 119 1.023 2.714 -1.228 - 3TET H45 120 1.188 2.572 -1.094 - 3TET H46 121 1.303 2.561 -0.874 - 3TET H47 122 1.687 2.816 -0.886 - 3TET H48 123 1.858 3.000 -0.821 - 3TET H49 124 1.793 3.237 -0.849 - 3TET H50 125 1.422 3.115 -1.028 - 3TET H51 126 1.656 3.400 -0.917 - 3TET H52 127 1.383 3.301 -0.860 - 3TET H53 128 1.642 3.354 -1.145 - 3TET H54 129 1.522 3.479 -1.113 - 3TET H55 130 1.470 3.312 -1.134 - 3TET H56 131 1.557 2.530 -0.799 - 3TET H57 132 1.617 2.486 -0.571 - 4TET C67 133 1.444 3.478 -0.772 - 4TET O7 134 1.535 3.557 -0.753 - 4TET C68 135 1.319 3.498 -0.693 - 4TET C69 136 1.331 3.571 -0.571 - 4TET C70 137 1.212 3.598 -0.498 - 4TET C71 138 1.087 3.554 -0.546 - 4TET C72 139 0.965 3.571 -0.465 - 4TET C73 140 0.948 3.536 -0.322 - 4TET C74 141 0.828 3.567 -0.260 - 4TET C75 142 0.727 3.642 -0.325 - 4TET O8 143 0.625 3.675 -0.244 - 4TET C76 144 0.569 3.808 -0.265 - 4TET C77 145 0.729 3.663 -0.461 - 4TET C78 146 0.851 3.628 -0.530 - 4TET C79 147 1.053 3.457 -0.249 - 4TET C80 148 1.058 3.472 -0.110 - 4TET C81 149 1.137 3.388 -0.034 - 4TET C82 150 1.220 3.287 -0.097 - 4TET C83 151 1.209 3.271 -0.235 - 4TET C84 152 1.124 3.357 -0.306 - 4TET C85 153 1.296 3.161 -0.302 - 4TET N4 154 1.406 3.225 -0.368 - 4TET C86 155 1.220 3.083 -0.411 - 4TET C87 156 1.081 3.484 -0.666 - 4TET C88 157 1.193 3.462 -0.736 - 4TET H58 158 1.425 3.592 -0.522 - 4TET H59 159 1.226 3.629 -0.395 - 4TET H60 160 0.808 3.538 -0.158 - 4TET H61 161 0.524 3.821 -0.365 - 4TET H62 162 0.642 3.889 -0.253 - 4TET H63 163 0.494 3.813 -0.186 - 4TET H64 164 0.646 3.710 -0.512 - 4TET H65 165 0.858 3.638 -0.639 - 4TET H66 166 0.990 3.540 -0.059 - 4TET H67 167 1.143 3.392 0.074 - 4TET H68 168 1.284 3.230 -0.032 - 4TET H69 169 1.110 3.345 -0.413 - 4TET H70 170 1.323 3.090 -0.223 - 4TET H71 171 1.390 3.326 -0.378 - 4TET H72 172 1.124 3.044 -0.374 - 4TET H73 173 1.272 2.995 -0.447 - 4TET H74 174 1.193 3.151 -0.492 - 4TET H75 175 0.990 3.441 -0.705 - 4TET H76 176 1.185 3.403 -0.826 - 5CAP C89 177 1.945 2.519 0.597 - 5CAP O9 178 1.892 2.650 0.604 - 5CAP H77 179 1.991 2.482 0.688 - 5CAP H78 180 2.014 2.506 0.513 - 5CAP H79 181 1.867 2.445 0.573 - 6CAP C90 182 1.827 3.390 -0.429 - 6CAP C91 183 1.767 3.256 -0.385 - 6CAP C92 184 1.821 3.233 -0.245 - 6CAP C93 185 1.807 3.138 -0.482 - 6CAP O10 186 1.625 3.281 -0.381 - 6CAP C94 187 1.536 3.181 -0.357 - 6CAP O11 188 1.560 3.068 -0.312 - 6CAP H80 189 1.802 3.467 -0.357 - 6CAP H81 190 1.780 3.422 -0.522 - 6CAP H82 191 1.936 3.383 -0.442 - 6CAP H83 192 1.766 3.155 -0.189 - 6CAP H84 193 1.793 3.321 -0.185 - 6CAP H85 194 1.928 3.212 -0.247 - 6CAP H86 195 1.770 3.047 -0.435 - 6CAP H87 196 1.749 3.147 -0.574 - 6CAP H88 197 1.917 3.136 -0.492 - 4.34536 4.34536 4.34536 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54000.0 - 197 - 1TET C1 1 1.586 2.513 0.705 - 1TET O1 2 1.630 2.537 0.591 - 1TET C2 3 1.446 2.463 0.724 - 1TET C3 4 1.396 2.429 0.853 - 1TET C4 5 1.264 2.380 0.875 - 1TET C5 6 1.183 2.373 0.758 - 1TET C6 7 1.048 2.313 0.758 - 1TET C7 8 0.932 2.371 0.695 - 1TET C8 9 0.814 2.291 0.710 - 1TET C9 10 0.802 2.171 0.785 - 1TET O2 11 0.677 2.120 0.808 - 1TET C10 12 0.671 1.988 0.868 - 1TET C11 13 0.916 2.119 0.844 - 1TET C12 14 1.034 2.188 0.826 - 1TET C13 15 0.926 2.498 0.629 - 1TET C14 16 0.844 2.504 0.512 - 1TET C15 17 0.842 2.620 0.432 - 1TET C16 18 0.916 2.732 0.476 - 1TET C17 19 0.999 2.731 0.591 - 1TET C18 20 1.003 2.607 0.662 - 1TET C19 21 1.082 2.856 0.630 - 1TET N1 22 1.220 2.846 0.573 - 1TET C20 23 1.086 2.869 0.781 - 1TET C21 24 1.231 2.405 0.632 - 1TET C22 25 1.364 2.441 0.613 - 1TET H1 26 1.455 2.438 0.943 - 1TET H2 27 1.224 2.357 0.973 - 1TET H3 28 0.720 2.328 0.670 - 1TET H4 29 0.717 1.912 0.803 - 1TET H5 30 0.567 1.955 0.870 - 1TET H6 31 0.717 1.982 0.966 - 1TET H7 32 0.918 2.025 0.895 - 1TET H8 33 1.120 2.143 0.874 - 1TET H9 34 0.779 2.420 0.486 - 1TET H10 35 0.779 2.627 0.344 - 1TET H11 36 0.920 2.817 0.407 - 1TET H12 37 1.066 2.599 0.750 - 1TET H13 38 1.029 2.946 0.597 - 1TET H14 39 1.292 2.796 0.625 - 1TET H15 40 1.126 2.967 0.807 - 1TET H16 41 1.124 2.787 0.844 - 1TET H17 42 0.984 2.867 0.816 - 1TET H18 43 1.159 2.395 0.551 - 1TET H19 44 1.405 2.464 0.515 - 2TET C23 45 1.248 2.899 0.448 - 2TET O3 46 1.154 2.934 0.381 - 2TET C24 47 1.385 2.901 0.402 - 2TET C25 48 1.402 2.949 0.271 - 2TET C26 49 1.534 2.952 0.215 - 2TET C27 50 1.645 2.912 0.285 - 2TET C28 51 1.785 2.910 0.227 - 2TET C29 52 1.853 3.021 0.171 - 2TET C30 53 1.988 3.004 0.124 - 2TET C31 54 2.049 2.876 0.112 - 2TET O4 55 2.172 2.854 0.065 - 2TET C32 56 2.245 2.954 -0.003 - 2TET C33 57 1.975 2.769 0.160 - 2TET C34 58 1.843 2.785 0.214 - 2TET C35 59 1.791 3.157 0.179 - 2TET C36 60 1.748 3.219 0.296 - 2TET C37 61 1.702 3.349 0.293 - 2TET C38 62 1.698 3.424 0.176 - 2TET C39 63 1.745 3.360 0.062 - 2TET C40 64 1.795 3.233 0.063 - 2TET C41 65 1.734 3.434 -0.070 - 2TET N2 66 1.637 3.377 -0.161 - 2TET C42 67 1.870 3.428 -0.139 - 2TET C43 68 1.628 2.879 0.421 - 2TET C44 69 1.500 2.861 0.477 - 2TET H20 70 1.322 2.996 0.217 - 2TET H21 71 1.536 2.983 0.111 - 2TET H22 72 2.040 3.095 0.094 - 2TET H23 73 2.344 2.916 -0.031 - 2TET H24 74 2.270 3.041 0.059 - 2TET H25 75 2.194 2.994 -0.092 - 2TET H26 76 2.020 2.669 0.162 - 2TET H27 77 1.783 2.706 0.259 - 2TET H28 78 1.750 3.167 0.392 - 2TET H29 79 1.673 3.398 0.385 - 2TET H30 80 1.662 3.526 0.166 - 2TET H31 81 1.839 3.197 -0.030 - 2TET H32 82 1.716 3.540 -0.045 - 2TET H33 83 1.602 3.286 -0.131 - 2TET H34 84 1.951 3.446 -0.066 - 2TET H35 85 1.875 3.506 -0.216 - 2TET H36 86 1.891 3.332 -0.186 - 2TET H37 87 1.711 2.839 0.476 - 2TET H38 88 1.502 2.810 0.573 - 3TET C45 89 1.562 3.449 -0.251 - 3TET O5 90 1.597 3.567 -0.268 - 3TET C46 91 1.450 3.385 -0.323 - 3TET C47 92 1.409 3.435 -0.443 - 3TET C48 93 1.303 3.367 -0.518 - 3TET C49 94 1.240 3.255 -0.464 - 3TET C50 95 1.113 3.198 -0.525 - 3TET C51 96 1.075 3.059 -0.535 - 3TET C52 97 0.944 3.026 -0.581 - 3TET C53 98 0.852 3.129 -0.619 - 3TET O6 99 0.730 3.096 -0.665 - 3TET C54 100 0.644 3.020 -0.587 - 3TET C55 101 0.899 3.261 -0.628 - 3TET C56 102 1.027 3.290 -0.580 - 3TET C57 103 1.168 2.950 -0.504 - 3TET C58 104 1.130 2.837 -0.435 - 3TET C59 105 1.214 2.727 -0.438 - 3TET C60 106 1.342 2.728 -0.499 - 3TET C61 107 1.384 2.839 -0.571 - 3TET C62 108 1.295 2.952 -0.569 - 3TET C63 109 1.514 2.830 -0.645 - 3TET N3 110 1.589 2.951 -0.628 - 3TET C64 111 1.487 2.814 -0.804 - 3TET C65 112 1.284 3.212 -0.341 - 3TET C66 113 1.378 3.275 -0.266 - 3TET H39 114 1.466 3.519 -0.481 - 3TET H40 115 1.282 3.409 -0.616 - 3TET H41 116 0.924 2.921 -0.600 - 3TET H42 117 0.540 3.051 -0.592 - 3TET H43 118 0.683 3.019 -0.484 - 3TET H44 119 0.632 2.919 -0.627 - 3TET H45 120 0.831 3.334 -0.671 - 3TET H46 121 1.056 3.395 -0.588 - 3TET H47 122 1.035 2.825 -0.382 - 3TET H48 123 1.177 2.636 -0.391 - 3TET H49 124 1.412 2.645 -0.487 - 3TET H50 125 1.332 3.034 -0.631 - 3TET H51 126 1.572 2.745 -0.610 - 3TET H52 127 1.546 3.036 -0.665 - 3TET H53 128 1.426 2.897 -0.841 - 3TET H54 129 1.425 2.723 -0.807 - 3TET H55 130 1.578 2.806 -0.864 - 3TET H56 131 1.232 3.131 -0.291 - 3TET H57 132 1.396 3.235 -0.168 - 4TET C67 133 1.725 2.957 -0.601 - 4TET O7 134 1.779 2.851 -0.582 - 4TET C68 135 1.793 3.086 -0.580 - 4TET C69 136 1.934 3.091 -0.599 - 4TET C70 137 2.004 3.207 -0.555 - 4TET C71 138 1.933 3.314 -0.507 - 4TET C72 139 2.004 3.441 -0.469 - 4TET C73 140 1.960 3.570 -0.510 - 4TET C74 141 2.035 3.681 -0.473 - 4TET C75 142 2.154 3.678 -0.410 - 4TET O8 143 2.208 3.796 -0.372 - 4TET C76 144 2.326 3.802 -0.284 - 4TET C77 145 2.205 3.549 -0.375 - 4TET C78 146 2.125 3.432 -0.399 - 4TET C79 147 1.842 3.589 -0.598 - 4TET C80 148 1.749 3.681 -0.556 - 4TET C81 149 1.624 3.688 -0.624 - 4TET C82 150 1.598 3.615 -0.738 - 4TET C83 151 1.697 3.533 -0.789 - 4TET C84 152 1.820 3.523 -0.719 - 4TET C85 153 1.661 3.443 -0.906 - 4TET N4 154 1.625 3.316 -0.845 - 4TET C86 155 1.783 3.417 -0.997 - 4TET C87 156 1.797 3.311 -0.494 - 4TET C88 157 1.725 3.193 -0.536 - 4TET H58 158 1.983 3.000 -0.631 - 4TET H59 159 2.111 3.214 -0.565 - 4TET H60 160 1.992 3.776 -0.500 - 4TET H61 161 2.409 3.735 -0.309 - 4TET H62 162 2.299 3.780 -0.181 - 4TET H63 163 2.367 3.903 -0.278 - 4TET H64 164 2.298 3.532 -0.322 - 4TET H65 165 2.167 3.335 -0.377 - 4TET H66 166 1.756 3.750 -0.473 - 4TET H67 167 1.548 3.755 -0.584 - 4TET H68 168 1.499 3.614 -0.782 - 4TET H69 169 1.894 3.452 -0.754 - 4TET H70 170 1.575 3.486 -0.956 - 4TET H71 171 1.662 3.295 -0.753 - 4TET H72 172 1.836 3.511 -1.017 - 4TET H73 173 1.749 3.376 -1.093 - 4TET H74 174 1.862 3.349 -0.966 - 4TET H75 175 1.746 3.395 -0.449 - 4TET H76 176 1.620 3.203 -0.515 - 5CAP C89 177 1.789 2.566 0.816 - 5CAP O9 178 1.659 2.510 0.818 - 5CAP H77 179 1.859 2.494 0.771 - 5CAP H78 180 1.820 2.584 0.918 - 5CAP H79 181 1.799 2.652 0.749 - 6CAP C90 182 1.246 3.339 -1.131 - 6CAP C91 183 1.299 3.245 -1.016 - 6CAP C92 184 1.323 3.102 -1.078 - 6CAP C93 185 1.193 3.245 -0.905 - 6CAP O10 186 1.426 3.299 -0.971 - 6CAP C94 187 1.503 3.248 -0.876 - 6CAP O11 188 1.485 3.148 -0.815 - 6CAP H80 189 1.317 3.338 -1.215 - 6CAP H81 190 1.239 3.443 -1.096 - 6CAP H82 191 1.148 3.302 -1.161 - 6CAP H83 192 1.238 3.071 -1.140 - 6CAP H84 193 1.338 3.027 -1.000 - 6CAP H85 194 1.414 3.113 -1.139 - 6CAP H86 195 1.233 3.180 -0.826 - 6CAP H87 196 1.171 3.346 -0.871 - 6CAP H88 197 1.097 3.213 -0.945 - 4.32258 4.32258 4.32258 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56000.0 - 197 - 1TET C1 1 1.808 2.467 0.610 - 1TET O1 2 1.850 2.368 0.551 - 1TET C2 3 1.691 2.447 0.696 - 1TET C3 4 1.639 2.555 0.772 - 1TET C4 5 1.533 2.532 0.865 - 1TET C5 6 1.473 2.406 0.881 - 1TET C6 7 1.380 2.390 0.995 - 1TET C7 8 1.260 2.309 0.990 - 1TET C8 9 1.176 2.296 1.101 - 1TET C9 10 1.209 2.360 1.218 - 1TET O2 11 1.142 2.321 1.328 - 1TET C10 12 1.146 2.397 1.446 - 1TET C11 13 1.321 2.447 1.225 - 1TET C12 14 1.410 2.462 1.118 - 1TET C13 15 1.210 2.250 0.866 - 1TET C14 16 1.199 2.110 0.857 - 1TET C15 17 1.135 2.054 0.752 - 1TET C16 18 1.087 2.135 0.654 - 1TET C17 19 1.109 2.269 0.642 - 1TET C18 20 1.177 2.327 0.752 - 1TET C19 21 1.076 2.339 0.513 - 1TET N1 22 1.202 2.399 0.469 - 1TET C20 23 0.973 2.447 0.551 - 1TET C21 24 1.522 2.299 0.798 - 1TET C22 25 1.628 2.321 0.706 - 1TET H1 26 1.684 2.652 0.757 - 1TET H2 27 1.490 2.620 0.914 - 1TET H3 28 1.084 2.240 1.095 - 1TET H4 29 1.135 2.504 1.427 - 1TET H5 30 1.239 2.381 1.501 - 1TET H6 31 1.071 2.366 1.520 - 1TET H7 32 1.332 2.500 1.320 - 1TET H8 33 1.500 2.522 1.122 - 1TET H9 34 1.238 2.045 0.935 - 1TET H10 35 1.114 1.948 0.755 - 1TET H11 36 1.036 2.082 0.573 - 1TET H12 37 1.190 2.435 0.750 - 1TET H13 38 1.038 2.270 0.437 - 1TET H14 39 1.266 2.430 0.543 - 1TET H15 40 1.002 2.504 0.640 - 1TET H16 41 0.876 2.397 0.567 - 1TET H17 42 0.962 2.512 0.465 - 1TET H18 43 1.472 2.205 0.817 - 1TET H19 44 1.658 2.238 0.644 - 2TET C23 45 1.215 2.456 0.345 - 2TET O3 46 1.134 2.434 0.255 - 2TET C24 47 1.329 2.536 0.310 - 2TET C25 48 1.344 2.600 0.188 - 2TET C26 49 1.462 2.669 0.158 - 2TET C27 50 1.566 2.681 0.251 - 2TET C28 51 1.684 2.759 0.213 - 2TET C29 52 1.688 2.899 0.182 - 2TET C30 53 1.818 2.957 0.165 - 2TET C31 54 1.938 2.881 0.176 - 2TET O4 55 2.067 2.925 0.156 - 2TET C32 56 2.097 3.049 0.105 - 2TET C33 57 1.924 2.745 0.205 - 2TET C34 58 1.800 2.685 0.218 - 2TET C35 59 1.574 2.993 0.191 - 2TET C36 60 1.494 2.991 0.308 - 2TET C37 61 1.406 3.092 0.322 - 2TET C38 62 1.396 3.200 0.227 - 2TET C39 63 1.472 3.196 0.105 - 2TET C40 64 1.561 3.087 0.090 - 2TET C41 65 1.454 3.312 0.011 - 2TET N2 66 1.426 3.268 -0.131 - 2TET C42 67 1.583 3.391 0.021 - 2TET C43 68 1.553 2.628 0.378 - 2TET C44 69 1.432 2.556 0.405 - 2TET H20 70 1.270 2.600 0.108 - 2TET H21 71 1.466 2.721 0.064 - 2TET H22 72 1.834 3.061 0.142 - 2TET H23 73 2.028 3.067 0.023 - 2TET H24 74 2.196 3.048 0.058 - 2TET H25 75 2.082 3.128 0.180 - 2TET H26 76 2.019 2.693 0.213 - 2TET H27 77 1.795 2.581 0.250 - 2TET H28 78 1.511 2.910 0.379 - 2TET H29 79 1.353 3.096 0.416 - 2TET H30 80 1.329 3.280 0.256 - 2TET H31 81 1.621 3.082 -0.000 - 2TET H32 82 1.373 3.378 0.042 - 2TET H33 83 1.428 3.170 -0.158 - 2TET H34 84 1.569 3.489 -0.024 - 2TET H35 85 1.674 3.342 -0.016 - 2TET H36 86 1.606 3.416 0.125 - 2TET H37 87 1.628 2.643 0.456 - 2TET H38 88 1.417 2.514 0.505 - 3TET C45 89 1.367 3.357 -0.220 - 3TET O5 90 1.365 3.475 -0.185 - 3TET C46 91 1.285 3.315 -0.331 - 3TET C47 92 1.250 3.405 -0.427 - 3TET C48 93 1.166 3.372 -0.534 - 3TET C49 94 1.118 3.241 -0.542 - 3TET C50 95 1.028 3.206 -0.654 - 3TET C51 96 1.035 3.081 -0.724 - 3TET C52 97 0.940 3.048 -0.822 - 3TET C53 98 0.835 3.136 -0.857 - 3TET O6 99 0.749 3.087 -0.947 - 3TET C54 100 0.672 3.185 -1.022 - 3TET C55 101 0.821 3.257 -0.786 - 3TET C56 102 0.918 3.293 -0.688 - 3TET C57 103 1.146 2.978 -0.714 - 3TET C58 104 1.111 2.840 -0.690 - 3TET C59 105 1.213 2.750 -0.680 - 3TET C60 106 1.347 2.776 -0.696 - 3TET C61 107 1.381 2.913 -0.731 - 3TET C62 108 1.280 3.013 -0.737 - 3TET C63 109 1.535 2.946 -0.738 - 3TET N3 110 1.560 3.083 -0.699 - 3TET C64 111 1.573 2.918 -0.887 - 3TET C65 112 1.158 3.144 -0.446 - 3TET C66 113 1.232 3.189 -0.337 - 3TET H39 114 1.283 3.508 -0.435 - 3TET H40 115 1.140 3.441 -0.613 - 3TET H41 116 0.942 2.956 -0.879 - 3TET H42 117 0.623 3.133 -1.105 - 3TET H43 118 0.744 3.259 -1.059 - 3TET H44 119 0.601 3.238 -0.956 - 3TET H45 120 0.734 3.317 -0.809 - 3TET H46 121 0.908 3.385 -0.631 - 3TET H47 122 1.010 2.804 -0.675 - 3TET H48 123 1.192 2.645 -0.660 - 3TET H49 124 1.422 2.698 -0.701 - 3TET H50 125 1.313 3.115 -0.760 - 3TET H51 126 1.594 2.875 -0.678 - 3TET H52 127 1.578 3.147 -0.776 - 3TET H53 128 1.680 2.937 -0.896 - 3TET H54 129 1.514 2.979 -0.956 - 3TET H55 130 1.552 2.812 -0.907 - 3TET H56 131 1.125 3.041 -0.449 - 3TET H57 132 1.253 3.118 -0.259 - 4TET C67 133 1.571 3.123 -0.568 - 4TET O7 134 1.577 3.036 -0.477 - 4TET C68 135 1.584 3.267 -0.533 - 4TET C69 136 1.659 3.299 -0.419 - 4TET C70 137 1.666 3.435 -0.375 - 4TET C71 138 1.599 3.534 -0.442 - 4TET C72 139 1.603 3.681 -0.392 - 4TET C73 140 1.612 3.798 -0.475 - 4TET C74 141 1.632 3.921 -0.410 - 4TET C75 142 1.621 3.941 -0.275 - 4TET O8 143 1.617 4.066 -0.225 - 4TET C76 144 1.558 4.092 -0.098 - 4TET C77 145 1.603 3.826 -0.196 - 4TET C78 146 1.597 3.700 -0.252 - 4TET C79 147 1.635 3.792 -0.616 - 4TET C80 148 1.564 3.875 -0.701 - 4TET C81 149 1.581 3.877 -0.836 - 4TET C82 150 1.664 3.787 -0.893 - 4TET C83 151 1.736 3.697 -0.818 - 4TET C84 152 1.724 3.707 -0.678 - 4TET C85 153 1.822 3.592 -0.879 - 4TET N4 154 1.768 3.462 -0.844 - 4TET C86 155 1.966 3.596 -0.825 - 4TET C87 156 1.522 3.501 -0.554 - 4TET C88 157 1.520 3.369 -0.601 - 4TET H58 158 1.712 3.227 -0.355 - 4TET H59 159 1.708 3.454 -0.277 - 4TET H60 160 1.654 4.009 -0.472 - 4TET H61 161 1.559 4.201 -0.085 - 4TET H62 162 1.617 4.042 -0.021 - 4TET H63 163 1.457 4.053 -0.092 - 4TET H64 164 1.586 3.822 -0.088 - 4TET H65 165 1.595 3.610 -0.191 - 4TET H66 166 1.490 3.946 -0.666 - 4TET H67 167 1.514 3.941 -0.893 - 4TET H68 168 1.667 3.786 -1.002 - 4TET H69 169 1.777 3.633 -0.621 - 4TET H70 170 1.822 3.613 -0.987 - 4TET H71 171 1.736 3.447 -0.748 - 4TET H72 172 2.030 3.541 -0.894 - 4TET H73 173 1.979 3.550 -0.726 - 4TET H74 174 2.000 3.700 -0.814 - 4TET H75 175 1.474 3.581 -0.609 - 4TET H76 176 1.462 3.342 -0.688 - 5CAP C89 177 1.982 2.605 0.517 - 5CAP O9 178 1.868 2.587 0.602 - 5CAP H77 179 2.075 2.556 0.546 - 5CAP H78 180 1.999 2.713 0.515 - 5CAP H79 181 1.958 2.564 0.417 - 6CAP C90 182 1.882 3.333 -1.276 - 6CAP C91 183 1.800 3.263 -1.163 - 6CAP C92 184 1.875 3.141 -1.104 - 6CAP C93 185 1.661 3.225 -1.208 - 6CAP O10 186 1.778 3.377 -1.070 - 6CAP C94 187 1.739 3.365 -0.935 - 6CAP O11 188 1.682 3.270 -0.884 - 6CAP H80 189 1.969 3.374 -1.225 - 6CAP H81 190 1.827 3.412 -1.327 - 6CAP H82 191 1.925 3.264 -1.349 - 6CAP H83 192 1.910 3.077 -1.184 - 6CAP H84 193 1.814 3.090 -1.029 - 6CAP H85 194 1.971 3.179 -1.066 - 6CAP H86 195 1.660 3.183 -1.309 - 6CAP H87 196 1.614 3.155 -1.138 - 6CAP H88 197 1.593 3.310 -1.208 - 4.33244 4.33244 4.33244 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60000.0 - 197 - 1TET C1 1 1.232 2.559 0.380 - 1TET O1 2 1.121 2.610 0.368 - 1TET C2 3 1.258 2.458 0.482 - 1TET C3 4 1.394 2.410 0.508 - 1TET C4 5 1.419 2.328 0.620 - 1TET C5 6 1.312 2.271 0.703 - 1TET C6 7 1.334 2.178 0.820 - 1TET C7 8 1.282 2.211 0.942 - 1TET C8 9 1.319 2.123 1.049 - 1TET C9 10 1.405 2.014 1.034 - 1TET O2 11 1.435 1.946 1.149 - 1TET C10 12 1.529 1.841 1.128 - 1TET C11 13 1.458 1.991 0.903 - 1TET C12 14 1.422 2.075 0.799 - 1TET C13 15 1.192 2.325 0.980 - 1TET C14 16 1.067 2.307 1.038 - 1TET C15 17 0.982 2.414 1.050 - 1TET C16 18 1.014 2.543 1.007 - 1TET C17 19 1.139 2.564 0.955 - 1TET C18 20 1.226 2.456 0.957 - 1TET C19 21 1.176 2.709 0.911 - 1TET N1 22 1.248 2.714 0.783 - 1TET C20 23 1.253 2.780 1.018 - 1TET C21 24 1.183 2.322 0.671 - 1TET C22 25 1.160 2.410 0.569 - 1TET H1 26 1.481 2.432 0.447 - 1TET H2 27 1.520 2.298 0.645 - 1TET H3 28 1.281 2.154 1.145 - 1TET H4 29 1.621 1.885 1.090 - 1TET H5 30 1.499 1.767 1.054 - 1TET H6 31 1.550 1.788 1.222 - 1TET H7 32 1.530 1.914 0.877 - 1TET H8 33 1.468 2.067 0.701 - 1TET H9 34 1.024 2.212 1.068 - 1TET H10 35 0.881 2.396 1.087 - 1TET H11 36 0.945 2.624 1.026 - 1TET H12 37 1.328 2.475 0.926 - 1TET H13 38 1.078 2.759 0.907 - 1TET H14 39 1.316 2.643 0.756 - 1TET H15 40 1.298 2.873 0.982 - 1TET H16 41 1.329 2.714 1.059 - 1TET H17 42 1.192 2.814 1.103 - 1TET H18 43 1.093 2.287 0.721 - 1TET H19 44 1.055 2.440 0.561 - 2TET C23 45 1.236 2.810 0.688 - 2TET O3 46 1.150 2.896 0.697 - 2TET C24 47 1.329 2.817 0.574 - 2TET C25 48 1.307 2.898 0.459 - 2TET C26 49 1.400 2.903 0.353 - 2TET C27 50 1.514 2.821 0.362 - 2TET C28 51 1.606 2.820 0.241 - 2TET C29 52 1.640 2.942 0.168 - 2TET C30 53 1.709 2.919 0.044 - 2TET C31 54 1.757 2.788 0.003 - 2TET O4 55 1.835 2.772 -0.107 - 2TET C32 56 1.791 2.830 -0.230 - 2TET C33 57 1.738 2.683 0.088 - 2TET C34 58 1.655 2.695 0.198 - 2TET C35 59 1.611 3.087 0.204 - 2TET C36 60 1.615 3.132 0.337 - 2TET C37 61 1.572 3.257 0.376 - 2TET C38 62 1.554 3.352 0.280 - 2TET C39 63 1.568 3.321 0.143 - 2TET C40 64 1.586 3.188 0.104 - 2TET C41 65 1.554 3.426 0.033 - 2TET N2 66 1.469 3.379 -0.078 - 2TET C42 67 1.689 3.483 -0.015 - 2TET C43 68 1.540 2.743 0.477 - 2TET C44 69 1.452 2.742 0.585 - 2TET H20 70 1.217 2.957 0.448 - 2TET H21 71 1.376 2.967 0.269 - 2TET H22 72 1.737 3.005 -0.015 - 2TET H23 73 1.836 2.929 -0.246 - 2TET H24 74 1.681 2.830 -0.232 - 2TET H25 75 1.821 2.767 -0.313 - 2TET H26 76 1.778 2.583 0.072 - 2TET H27 77 1.639 2.604 0.255 - 2TET H28 78 1.642 3.059 0.413 - 2TET H29 79 1.563 3.270 0.483 - 2TET H30 80 1.540 3.454 0.313 - 2TET H31 81 1.588 3.175 -0.004 - 2TET H32 82 1.499 3.509 0.079 - 2TET H33 83 1.487 3.286 -0.114 - 2TET H34 84 1.669 3.567 -0.083 - 2TET H35 85 1.750 3.407 -0.063 - 2TET H36 86 1.745 3.518 0.073 - 2TET H37 87 1.636 2.693 0.492 - 2TET H38 88 1.490 2.677 0.664 - 3TET C45 89 1.404 3.465 -0.161 - 3TET O5 90 1.405 3.583 -0.131 - 3TET C46 91 1.325 3.412 -0.269 - 3TET C47 92 1.300 3.495 -0.381 - 3TET C48 93 1.222 3.452 -0.492 - 3TET C49 94 1.163 3.325 -0.489 - 3TET C50 95 1.082 3.277 -0.606 - 3TET C51 96 1.072 3.140 -0.650 - 3TET C52 97 0.982 3.106 -0.752 - 3TET C53 98 0.906 3.201 -0.817 - 3TET O6 99 0.822 3.154 -0.916 - 3TET C54 100 0.738 3.245 -0.979 - 3TET C55 101 0.916 3.332 -0.776 - 3TET C56 102 1.001 3.368 -0.673 - 3TET C57 103 1.151 3.028 -0.604 - 3TET C58 104 1.084 2.910 -0.564 - 3TET C59 105 1.156 2.792 -0.533 - 3TET C60 106 1.294 2.798 -0.531 - 3TET C61 107 1.363 2.916 -0.556 - 3TET C62 108 1.291 3.033 -0.587 - 3TET C63 109 1.516 2.908 -0.551 - 3TET N3 110 1.571 3.038 -0.555 - 3TET C64 111 1.586 2.831 -0.663 - 3TET C65 112 1.190 3.242 -0.374 - 3TET C66 113 1.273 3.284 -0.266 - 3TET H39 114 1.362 3.584 -0.388 - 3TET H40 115 1.209 3.512 -0.582 - 3TET H41 116 0.968 3.002 -0.778 - 3TET H42 117 0.787 3.298 -1.061 - 3TET H43 118 0.694 3.313 -0.907 - 3TET H44 119 0.655 3.190 -1.026 - 3TET H45 120 0.866 3.414 -0.828 - 3TET H46 121 0.984 3.469 -0.636 - 3TET H47 122 0.976 2.909 -0.564 - 3TET H48 123 1.104 2.703 -0.500 - 3TET H49 124 1.342 2.707 -0.497 - 3TET H50 125 1.347 3.124 -0.606 - 3TET H51 126 1.534 2.859 -0.455 - 3TET H52 127 1.603 3.080 -0.643 - 3TET H53 128 1.695 2.839 -0.655 - 3TET H54 129 1.548 2.856 -0.762 - 3TET H55 130 1.564 2.724 -0.652 - 3TET H56 131 1.154 3.140 -0.364 - 3TET H57 132 1.290 3.224 -0.177 - 4TET C67 133 1.580 3.124 -0.447 - 4TET O7 134 1.580 3.069 -0.334 - 4TET C68 135 1.604 3.266 -0.460 - 4TET C69 136 1.654 3.346 -0.359 - 4TET C70 137 1.680 3.483 -0.382 - 4TET C71 138 1.635 3.543 -0.504 - 4TET C72 139 1.659 3.687 -0.521 - 4TET C73 140 1.721 3.745 -0.638 - 4TET C74 141 1.719 3.888 -0.650 - 4TET C75 142 1.676 3.975 -0.551 - 4TET O8 143 1.691 4.114 -0.563 - 4TET C76 144 1.743 4.169 -0.683 - 4TET C77 145 1.616 3.918 -0.435 - 4TET C78 146 1.612 3.780 -0.426 - 4TET C79 147 1.776 3.657 -0.748 - 4TET C80 148 1.767 3.705 -0.879 - 4TET C81 149 1.835 3.645 -0.981 - 4TET C82 150 1.918 3.536 -0.957 - 4TET C83 151 1.926 3.482 -0.824 - 4TET C84 152 1.853 3.543 -0.724 - 4TET C85 153 1.993 3.351 -0.804 - 4TET N4 154 1.884 3.265 -0.758 - 4TET C86 155 2.111 3.364 -0.700 - 4TET C87 156 1.571 3.465 -0.600 - 4TET C88 157 1.555 3.327 -0.573 - 4TET H58 158 1.694 3.311 -0.265 - 4TET H59 159 1.728 3.548 -0.311 - 4TET H60 160 1.760 3.931 -0.741 - 4TET H61 161 1.680 4.144 -0.769 - 4TET H62 162 1.843 4.128 -0.700 - 4TET H63 163 1.738 4.278 -0.683 - 4TET H64 164 1.579 3.985 -0.359 - 4TET H65 165 1.572 3.748 -0.330 - 4TET H66 166 1.712 3.796 -0.901 - 4TET H67 167 1.826 3.683 -1.082 - 4TET H68 168 1.965 3.478 -1.036 - 4TET H69 169 1.857 3.497 -0.626 - 4TET H70 170 2.039 3.318 -0.897 - 4TET H71 171 1.835 3.277 -0.669 - 4TET H72 172 2.084 3.428 -0.615 - 4TET H73 173 2.200 3.409 -0.743 - 4TET H74 174 2.139 3.266 -0.659 - 4TET H75 175 1.529 3.513 -0.688 - 4TET H76 176 1.509 3.274 -0.655 - 5CAP C89 177 1.311 2.630 0.164 - 5CAP O9 178 1.337 2.578 0.291 - 5CAP H77 179 1.277 2.734 0.167 - 5CAP H78 180 1.244 2.558 0.117 - 5CAP H79 181 1.397 2.628 0.095 - 6CAP C90 182 1.840 3.096 -1.198 - 6CAP C91 183 1.750 3.115 -1.070 - 6CAP C92 184 1.681 2.981 -1.046 - 6CAP C93 185 1.655 3.231 -1.095 - 6CAP O10 186 1.849 3.164 -0.968 - 6CAP C94 187 1.808 3.186 -0.840 - 6CAP O11 188 1.709 3.135 -0.785 - 6CAP H80 189 1.856 3.190 -1.252 - 6CAP H81 190 1.783 3.033 -1.266 - 6CAP H82 191 1.937 3.049 -1.176 - 6CAP H83 192 1.758 2.903 -1.032 - 6CAP H84 193 1.613 2.947 -1.125 - 6CAP H85 194 1.619 2.987 -0.956 - 6CAP H86 195 1.609 3.226 -1.194 - 6CAP H87 196 1.571 3.212 -1.027 - 6CAP H88 197 1.704 3.326 -1.075 - 4.33189 4.33189 4.33189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62000.0 - 197 - 1TET C1 1 1.451 3.062 0.977 - 1TET O1 2 1.546 3.128 0.943 - 1TET C2 3 1.354 3.036 0.863 - 1TET C3 4 1.219 3.000 0.896 - 1TET C4 5 1.128 2.974 0.789 - 1TET C5 6 1.167 2.990 0.654 - 1TET C6 7 1.071 2.981 0.545 - 1TET C7 8 1.100 2.912 0.424 - 1TET C8 9 0.996 2.902 0.323 - 1TET C9 10 0.870 2.948 0.336 - 1TET O2 11 0.786 2.917 0.229 - 1TET C10 12 0.652 2.953 0.239 - 1TET C11 13 0.836 3.005 0.459 - 1TET C12 14 0.936 3.026 0.562 - 1TET C13 15 1.232 2.846 0.392 - 1TET C14 16 1.281 2.751 0.484 - 1TET C15 17 1.401 2.683 0.447 - 1TET C16 18 1.464 2.700 0.329 - 1TET C17 19 1.410 2.785 0.237 - 1TET C18 20 1.294 2.857 0.268 - 1TET C19 21 1.478 2.806 0.102 - 1TET N1 22 1.587 2.711 0.088 - 1TET C20 23 1.544 2.948 0.109 - 1TET C21 24 1.301 3.034 0.619 - 1TET C22 25 1.388 3.053 0.727 - 1TET H1 26 1.188 2.975 0.997 - 1TET H2 27 1.025 2.949 0.807 - 1TET H3 28 1.023 2.852 0.231 - 1TET H4 29 0.624 3.057 0.261 - 1TET H5 30 0.605 2.885 0.311 - 1TET H6 31 0.604 2.935 0.142 - 1TET H7 32 0.734 3.035 0.482 - 1TET H8 33 0.915 3.071 0.659 - 1TET H9 34 1.234 2.740 0.580 - 1TET H10 35 1.445 2.612 0.517 - 1TET H11 36 1.558 2.648 0.312 - 1TET H12 37 1.247 2.929 0.202 - 1TET H13 38 1.404 2.796 0.023 - 1TET H14 39 1.681 2.751 0.087 - 1TET H15 40 1.602 2.969 0.199 - 1TET H16 41 1.468 3.026 0.098 - 1TET H17 42 1.611 2.966 0.023 - 1TET H18 43 1.336 3.055 0.518 - 1TET H19 44 1.490 3.077 0.703 - 2TET C23 45 1.581 2.586 0.038 - 2TET O3 46 1.469 2.548 0.012 - 2TET C24 47 1.696 2.496 0.020 - 2TET C25 48 1.677 2.376 -0.057 - 2TET C26 49 1.779 2.283 -0.069 - 2TET C27 50 1.905 2.299 -0.002 - 2TET C28 51 2.002 2.188 0.008 - 2TET C29 52 2.139 2.190 -0.029 - 2TET C30 53 2.218 2.080 -0.010 - 2TET C31 54 2.160 1.955 0.027 - 2TET O4 55 2.237 1.842 0.035 - 2TET C32 56 2.376 1.849 0.021 - 2TET C33 57 2.025 1.947 0.054 - 2TET C34 58 1.952 2.063 0.049 - 2TET C35 59 2.203 2.313 -0.078 - 2TET C36 60 2.326 2.356 -0.019 - 2TET C37 61 2.395 2.468 -0.067 - 2TET C38 62 2.351 2.536 -0.175 - 2TET C39 63 2.229 2.498 -0.238 - 2TET C40 64 2.158 2.383 -0.187 - 2TET C41 65 2.181 2.562 -0.365 - 2TET N2 66 2.038 2.563 -0.369 - 2TET C42 67 2.234 2.470 -0.479 - 2TET C43 68 1.922 2.420 0.069 - 2TET C44 69 1.816 2.516 0.084 - 2TET H20 70 1.581 2.353 -0.103 - 2TET H21 71 1.755 2.190 -0.120 - 2TET H22 72 2.325 2.094 -0.017 - 2TET H23 73 2.425 1.766 0.072 - 2TET H24 74 2.410 1.934 0.080 - 2TET H25 75 2.410 1.862 -0.082 - 2TET H26 76 1.988 1.853 0.094 - 2TET H27 77 1.848 2.055 0.081 - 2TET H28 78 2.357 2.298 0.068 - 2TET H29 79 2.486 2.496 -0.018 - 2TET H30 80 2.414 2.618 -0.210 - 2TET H31 81 2.071 2.340 -0.235 - 2TET H32 82 2.219 2.664 -0.371 - 2TET H33 83 1.995 2.483 -0.415 - 2TET H34 84 2.196 2.368 -0.475 - 2TET H35 85 2.344 2.470 -0.483 - 2TET H36 86 2.193 2.506 -0.573 - 2TET H37 87 2.015 2.435 0.122 - 2TET H38 88 1.821 2.613 0.133 - 3TET C45 89 1.952 2.640 -0.289 - 3TET O5 90 2.003 2.732 -0.217 - 3TET C46 91 1.803 2.632 -0.291 - 3TET C47 92 1.737 2.533 -0.361 - 3TET C48 93 1.598 2.528 -0.372 - 3TET C49 94 1.519 2.632 -0.324 - 3TET C50 95 1.377 2.622 -0.327 - 3TET C51 96 1.285 2.726 -0.348 - 3TET C52 97 1.149 2.701 -0.355 - 3TET C53 98 1.094 2.579 -0.317 - 3TET O6 99 0.959 2.552 -0.326 - 3TET C54 100 0.862 2.653 -0.302 - 3TET C55 101 1.181 2.476 -0.280 - 3TET C56 102 1.319 2.494 -0.292 - 3TET C57 103 1.326 2.867 -0.383 - 3TET C58 104 1.420 2.896 -0.485 - 3TET C59 105 1.445 3.035 -0.509 - 3TET C60 106 1.386 3.135 -0.431 - 3TET C61 107 1.288 3.104 -0.331 - 3TET C62 108 1.261 2.967 -0.306 - 3TET C63 109 1.226 3.202 -0.245 - 3TET N3 110 1.199 3.323 -0.319 - 3TET C64 111 1.331 3.231 -0.138 - 3TET C65 112 1.586 2.735 -0.254 - 3TET C66 113 1.720 2.734 -0.231 - 3TET H39 114 1.799 2.462 -0.416 - 3TET H40 115 1.564 2.440 -0.423 - 3TET H41 116 1.084 2.782 -0.387 - 3TET H42 117 0.880 2.697 -0.203 - 3TET H43 118 0.761 2.613 -0.308 - 3TET H44 119 0.871 2.728 -0.381 - 3TET H45 120 1.136 2.381 -0.256 - 3TET H46 121 1.385 2.412 -0.269 - 3TET H47 122 1.475 2.819 -0.539 - 3TET H48 123 1.520 3.059 -0.584 - 3TET H49 124 1.417 3.235 -0.461 - 3TET H50 125 1.191 2.941 -0.228 - 3TET H51 126 1.138 3.164 -0.193 - 3TET H52 127 1.278 3.375 -0.354 - 3TET H53 128 1.303 3.309 -0.066 - 3TET H54 129 1.428 3.265 -0.179 - 3TET H55 130 1.357 3.142 -0.080 - 3TET H56 131 1.531 2.816 -0.209 - 3TET H57 132 1.770 2.814 -0.179 - 4TET C67 133 1.074 3.386 -0.325 - 4TET O7 134 0.986 3.352 -0.249 - 4TET C68 135 1.059 3.506 -0.418 - 4TET C69 136 0.947 3.589 -0.405 - 4TET C70 137 0.919 3.698 -0.482 - 4TET C71 138 1.003 3.731 -0.589 - 4TET C72 139 0.982 3.868 -0.654 - 4TET C73 140 1.080 3.954 -0.702 - 4TET C74 141 1.051 4.078 -0.760 - 4TET C75 142 0.922 4.116 -0.782 - 4TET O8 143 0.901 4.238 -0.843 - 4TET C76 144 0.796 4.324 -0.787 - 4TET C77 145 0.821 4.027 -0.748 - 4TET C78 146 0.849 3.911 -0.678 - 4TET C79 147 1.226 3.946 -0.673 - 4TET C80 148 1.322 3.961 -0.775 - 4TET C81 149 1.460 3.946 -0.745 - 4TET C82 150 1.503 3.923 -0.617 - 4TET C83 151 1.410 3.898 -0.519 - 4TET C84 152 1.273 3.908 -0.547 - 4TET C85 153 1.464 3.857 -0.380 - 4TET N4 154 1.418 3.724 -0.352 - 4TET C86 155 1.414 3.955 -0.274 - 4TET C87 156 1.112 3.645 -0.615 - 4TET C88 157 1.145 3.544 -0.526 - 4TET H58 158 0.871 3.564 -0.332 - 4TET H59 159 0.842 3.769 -0.453 - 4TET H60 160 1.135 4.142 -0.781 - 4TET H61 161 0.789 4.318 -0.678 - 4TET H62 162 0.698 4.316 -0.835 - 4TET H63 163 0.836 4.422 -0.811 - 4TET H64 164 0.718 4.053 -0.770 - 4TET H65 165 0.764 3.852 -0.642 - 4TET H66 166 1.286 3.971 -0.876 - 4TET H67 167 1.536 3.952 -0.823 - 4TET H68 168 1.611 3.922 -0.602 - 4TET H69 169 1.197 3.888 -0.472 - 4TET H70 170 1.573 3.865 -0.387 - 4TET H71 171 1.318 3.706 -0.359 - 4TET H72 172 1.438 4.055 -0.310 - 4TET H73 173 1.467 3.929 -0.181 - 4TET H74 174 1.308 3.947 -0.251 - 4TET H75 175 1.171 3.672 -0.702 - 4TET H76 176 1.224 3.477 -0.562 - 5CAP C89 177 1.522 3.043 1.199 - 5CAP O9 178 1.421 3.016 1.101 - 5CAP H77 179 1.621 3.016 1.160 - 5CAP H78 180 1.513 2.984 1.291 - 5CAP H79 181 1.526 3.151 1.216 - 6CAP C90 182 1.860 3.570 -0.383 - 6CAP C91 183 1.721 3.511 -0.360 - 6CAP C92 184 1.706 3.449 -0.221 - 6CAP C93 185 1.698 3.407 -0.474 - 6CAP O10 186 1.637 3.626 -0.370 - 6CAP C94 187 1.497 3.612 -0.355 - 6CAP O11 188 1.437 3.506 -0.346 - 6CAP H80 189 1.868 3.663 -0.327 - 6CAP H81 190 1.873 3.605 -0.486 - 6CAP H82 191 1.941 3.504 -0.352 - 6CAP H83 192 1.781 3.371 -0.204 - 6CAP H84 193 1.610 3.399 -0.211 - 6CAP H85 194 1.724 3.527 -0.147 - 6CAP H86 195 1.759 3.318 -0.455 - 6CAP H87 196 1.596 3.371 -0.486 - 6CAP H88 197 1.722 3.452 -0.570 - 4.32798 4.32798 4.32798 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64000.0 - 197 - 1TET C1 1 1.673 2.352 0.518 - 1TET O1 2 1.664 2.324 0.399 - 1TET C2 3 1.558 2.320 0.606 - 1TET C3 4 1.545 2.384 0.733 - 1TET C4 5 1.438 2.360 0.817 - 1TET C5 6 1.340 2.270 0.786 - 1TET C6 7 1.225 2.252 0.883 - 1TET C7 8 1.088 2.246 0.842 - 1TET C8 9 0.992 2.229 0.943 - 1TET C9 10 1.022 2.215 1.082 - 1TET O2 11 0.928 2.210 1.180 - 1TET C10 12 0.923 2.084 1.258 - 1TET C11 13 1.156 2.219 1.114 - 1TET C12 14 1.257 2.240 1.022 - 1TET C13 15 1.046 2.270 0.703 - 1TET C14 16 0.986 2.162 0.636 - 1TET C15 17 0.958 2.169 0.502 - 1TET C16 18 0.986 2.294 0.439 - 1TET C17 19 1.051 2.400 0.505 - 1TET C18 20 1.071 2.394 0.640 - 1TET C19 21 1.079 2.524 0.427 - 1TET N1 22 1.216 2.554 0.425 - 1TET C20 23 1.000 2.644 0.487 - 1TET C21 24 1.349 2.207 0.665 - 1TET C22 25 1.454 2.232 0.571 - 1TET H1 26 1.623 2.456 0.759 - 1TET H2 27 1.438 2.420 0.908 - 1TET H3 28 0.889 2.221 0.910 - 1TET H4 29 0.824 2.076 1.304 - 1TET H5 30 0.994 2.069 1.340 - 1TET H6 31 0.940 2.004 1.185 - 1TET H7 32 1.185 2.207 1.218 - 1TET H8 33 1.361 2.248 1.052 - 1TET H9 34 0.971 2.073 0.697 - 1TET H10 35 0.914 2.086 0.447 - 1TET H11 36 0.955 2.299 0.335 - 1TET H12 37 1.111 2.471 0.705 - 1TET H13 38 1.049 2.510 0.323 - 1TET H14 39 1.272 2.504 0.494 - 1TET H15 40 0.923 2.602 0.551 - 1TET H16 41 0.945 2.694 0.407 - 1TET H17 42 1.066 2.705 0.550 - 1TET H18 43 1.279 2.129 0.636 - 1TET H19 44 1.447 2.183 0.475 - 2TET C23 45 1.274 2.643 0.337 - 2TET O3 46 1.190 2.692 0.261 - 2TET C24 47 1.418 2.683 0.332 - 2TET C25 48 1.458 2.774 0.237 - 2TET C26 49 1.599 2.815 0.238 - 2TET C27 50 1.682 2.770 0.339 - 2TET C28 51 1.827 2.804 0.344 - 2TET C29 52 1.874 2.934 0.322 - 2TET C30 53 2.008 2.960 0.327 - 2TET C31 54 2.098 2.858 0.363 - 2TET O4 55 2.229 2.889 0.365 - 2TET C32 56 2.310 2.807 0.439 - 2TET C33 57 2.050 2.731 0.396 - 2TET C34 58 1.918 2.706 0.387 - 2TET C35 59 1.786 3.058 0.288 - 2TET C36 60 1.692 3.095 0.384 - 2TET C37 61 1.600 3.197 0.347 - 2TET C38 62 1.611 3.262 0.223 - 2TET C39 63 1.718 3.228 0.134 - 2TET C40 64 1.806 3.126 0.168 - 2TET C41 65 1.720 3.309 0.002 - 2TET N2 66 1.603 3.272 -0.083 - 2TET C42 67 1.846 3.278 -0.075 - 2TET C43 68 1.631 2.682 0.438 - 2TET C44 69 1.500 2.638 0.437 - 2TET H20 70 1.401 2.798 0.147 - 2TET H21 71 1.636 2.872 0.153 - 2TET H22 72 2.044 3.059 0.297 - 2TET H23 73 2.269 2.781 0.538 - 2TET H24 74 2.407 2.857 0.450 - 2TET H25 75 2.325 2.714 0.385 - 2TET H26 76 2.118 2.648 0.417 - 2TET H27 77 1.873 2.608 0.406 - 2TET H28 78 1.677 3.046 0.480 - 2TET H29 79 1.515 3.219 0.411 - 2TET H30 80 1.537 3.337 0.194 - 2TET H31 81 1.879 3.090 0.097 - 2TET H32 82 1.728 3.416 0.023 - 2TET H33 83 1.581 3.174 -0.083 - 2TET H34 84 1.927 3.303 -0.007 - 2TET H35 85 1.864 3.339 -0.163 - 2TET H36 86 1.840 3.173 -0.105 - 2TET H37 87 1.691 2.644 0.519 - 2TET H38 88 1.475 2.575 0.522 - 3TET C45 89 1.539 3.363 -0.167 - 3TET O5 90 1.593 3.474 -0.177 - 3TET C46 91 1.410 3.339 -0.231 - 3TET C47 92 1.359 3.435 -0.322 - 3TET C48 93 1.236 3.417 -0.379 - 3TET C49 94 1.166 3.302 -0.363 - 3TET C50 95 1.032 3.282 -0.419 - 3TET C51 96 0.992 3.163 -0.478 - 3TET C52 97 0.856 3.149 -0.513 - 3TET C53 98 0.759 3.248 -0.502 - 3TET O6 99 0.627 3.220 -0.541 - 3TET C54 100 0.522 3.305 -0.493 - 3TET C55 101 0.803 3.367 -0.445 - 3TET C56 102 0.938 3.385 -0.408 - 3TET C57 103 1.088 3.048 -0.503 - 3TET C58 104 1.051 2.923 -0.456 - 3TET C59 105 1.138 2.822 -0.476 - 3TET C60 106 1.262 2.838 -0.546 - 3TET C61 107 1.301 2.967 -0.581 - 3TET C62 108 1.205 3.069 -0.564 - 3TET C63 109 1.429 2.980 -0.659 - 3TET N3 110 1.472 3.118 -0.669 - 3TET C64 111 1.411 2.918 -0.797 - 3TET C65 112 1.211 3.209 -0.271 - 3TET C66 113 1.332 3.227 -0.205 - 3TET H39 114 1.413 3.527 -0.345 - 3TET H40 115 1.189 3.490 -0.445 - 3TET H41 116 0.820 3.052 -0.546 - 3TET H42 117 0.523 3.324 -0.385 - 3TET H43 118 0.428 3.258 -0.523 - 3TET H44 119 0.521 3.401 -0.547 - 3TET H45 120 0.729 3.447 -0.434 - 3TET H46 121 0.973 3.480 -0.369 - 3TET H47 122 0.961 2.910 -0.397 - 3TET H48 123 1.119 2.719 -0.447 - 3TET H49 124 1.330 2.752 -0.548 - 3TET H50 125 1.223 3.160 -0.619 - 3TET H51 126 1.513 2.925 -0.615 - 3TET H52 127 1.473 3.166 -0.760 - 3TET H53 128 1.313 2.937 -0.841 - 3TET H54 129 1.430 2.809 -0.799 - 3TET H55 130 1.488 2.958 -0.864 - 3TET H56 131 1.158 3.118 -0.246 - 3TET H57 132 1.361 3.140 -0.148 - 4TET C67 133 1.529 3.186 -0.564 - 4TET O7 134 1.550 3.127 -0.461 - 4TET C68 135 1.559 3.332 -0.574 - 4TET C69 136 1.644 3.390 -0.475 - 4TET C70 137 1.679 3.524 -0.474 - 4TET C71 138 1.625 3.608 -0.568 - 4TET C72 139 1.667 3.751 -0.563 - 4TET C73 140 1.724 3.810 -0.679 - 4TET C74 141 1.752 3.949 -0.664 - 4TET C75 142 1.717 4.025 -0.550 - 4TET O8 143 1.754 4.161 -0.544 - 4TET C76 144 1.664 4.249 -0.470 - 4TET C77 145 1.659 3.961 -0.442 - 4TET C78 146 1.633 3.824 -0.448 - 4TET C79 147 1.754 3.746 -0.810 - 4TET C80 148 1.720 3.800 -0.933 - 4TET C81 149 1.748 3.732 -1.051 - 4TET C82 150 1.810 3.609 -1.052 - 4TET C83 151 1.850 3.554 -0.929 - 4TET C84 152 1.819 3.620 -0.806 - 4TET C85 153 1.911 3.417 -0.924 - 4TET N4 154 1.800 3.321 -0.888 - 4TET C86 155 2.020 3.390 -0.822 - 4TET C87 156 1.534 3.560 -0.658 - 4TET C88 157 1.504 3.425 -0.667 - 4TET H58 158 1.683 3.322 -0.400 - 4TET H59 159 1.756 3.563 -0.408 - 4TET H60 160 1.811 3.995 -0.742 - 4TET H61 161 1.705 4.270 -0.371 - 4TET H62 162 1.563 4.209 -0.464 - 4TET H63 163 1.652 4.341 -0.528 - 4TET H64 164 1.635 4.004 -0.345 - 4TET H65 165 1.587 3.766 -0.369 - 4TET H66 166 1.669 3.895 -0.941 - 4TET H67 167 1.719 3.777 -1.145 - 4TET H68 168 1.816 3.550 -1.144 - 4TET H69 169 1.850 3.572 -0.713 - 4TET H70 170 1.952 3.394 -1.022 - 4TET H71 171 1.769 3.322 -0.790 - 4TET H72 172 1.989 3.410 -0.719 - 4TET H73 173 2.105 3.457 -0.842 - 4TET H74 174 2.062 3.290 -0.813 - 4TET H75 175 1.493 3.626 -0.733 - 4TET H76 176 1.440 3.387 -0.745 - 5CAP C89 177 1.907 2.353 0.523 - 5CAP O9 178 1.782 2.404 0.583 - 5CAP H77 179 1.904 2.246 0.503 - 5CAP H78 180 1.988 2.370 0.594 - 5CAP H79 181 1.928 2.397 0.425 - 6CAP C90 182 1.682 3.279 -1.350 - 6CAP C91 183 1.621 3.274 -1.205 - 6CAP C92 184 1.549 3.135 -1.191 - 6CAP C93 185 1.514 3.381 -1.186 - 6CAP O10 186 1.733 3.287 -1.113 - 6CAP C94 187 1.713 3.271 -0.979 - 6CAP O11 188 1.623 3.211 -0.925 - 6CAP H80 189 1.744 3.368 -1.367 - 6CAP H81 190 1.602 3.282 -1.424 - 6CAP H82 191 1.744 3.193 -1.374 - 6CAP H83 192 1.504 3.113 -1.093 - 6CAP H84 193 1.611 3.049 -1.219 - 6CAP H85 194 1.465 3.137 -1.260 - 6CAP H86 195 1.456 3.395 -1.278 - 6CAP H87 196 1.443 3.344 -1.111 - 6CAP H88 197 1.553 3.478 -1.153 - 4.32641 4.32641 4.32641 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66000.0 - 197 - 1TET C1 1 1.209 2.460 0.345 - 1TET O1 2 1.102 2.469 0.294 - 1TET C2 3 1.219 2.437 0.495 - 1TET C3 4 1.334 2.404 0.562 - 1TET C4 5 1.330 2.384 0.697 - 1TET C5 6 1.212 2.386 0.772 - 1TET C6 7 1.218 2.362 0.915 - 1TET C7 8 1.155 2.448 1.005 - 1TET C8 9 1.156 2.419 1.140 - 1TET C9 10 1.232 2.317 1.191 - 1TET O2 11 1.241 2.316 1.330 - 1TET C10 12 1.357 2.253 1.387 - 1TET C11 13 1.312 2.240 1.103 - 1TET C12 14 1.301 2.257 0.965 - 1TET C13 15 1.074 2.565 0.963 - 1TET C14 16 0.935 2.572 0.982 - 1TET C15 17 0.862 2.682 0.924 - 1TET C16 18 0.932 2.781 0.845 - 1TET C17 19 1.069 2.771 0.825 - 1TET C18 20 1.141 2.664 0.882 - 1TET C19 21 1.148 2.881 0.765 - 1TET N1 22 1.243 2.831 0.666 - 1TET C20 23 1.234 2.960 0.862 - 1TET C21 24 1.092 2.401 0.697 - 1TET C22 25 1.098 2.440 0.564 - 1TET H1 26 1.429 2.401 0.511 - 1TET H2 27 1.422 2.356 0.747 - 1TET H3 28 1.120 2.493 1.211 - 1TET H4 29 1.357 2.271 1.494 - 1TET H5 30 1.454 2.282 1.342 - 1TET H6 31 1.357 2.145 1.373 - 1TET H7 32 1.366 2.150 1.133 - 1TET H8 33 1.353 2.189 0.897 - 1TET H9 34 0.887 2.497 1.044 - 1TET H10 35 0.756 2.682 0.946 - 1TET H11 36 0.880 2.866 0.800 - 1TET H12 37 1.250 2.666 0.878 - 1TET H13 38 1.079 2.951 0.717 - 1TET H14 39 1.283 2.738 0.680 - 1TET H15 40 1.305 2.896 0.915 - 1TET H16 41 1.174 3.008 0.942 - 1TET H17 42 1.275 3.047 0.809 - 1TET H18 43 0.998 2.390 0.750 - 1TET H19 44 1.007 2.473 0.516 - 2TET C23 45 1.283 2.898 0.552 - 2TET O3 46 1.234 3.010 0.532 - 2TET C24 47 1.381 2.844 0.459 - 2TET C25 48 1.394 2.885 0.327 - 2TET C26 49 1.488 2.835 0.242 - 2TET C27 50 1.582 2.737 0.288 - 2TET C28 51 1.690 2.684 0.205 - 2TET C29 52 1.778 2.766 0.130 - 2TET C30 53 1.871 2.704 0.050 - 2TET C31 54 1.885 2.563 0.045 - 2TET O4 55 1.982 2.501 -0.025 - 2TET C32 56 2.036 2.570 -0.141 - 2TET C33 57 1.797 2.481 0.127 - 2TET C34 58 1.703 2.544 0.202 - 2TET C35 59 1.783 2.916 0.144 - 2TET C36 60 1.790 2.973 0.272 - 2TET C37 61 1.802 3.116 0.283 - 2TET C38 62 1.804 3.194 0.163 - 2TET C39 63 1.785 3.133 0.042 - 2TET C40 64 1.784 2.996 0.030 - 2TET C41 65 1.780 3.224 -0.074 - 2TET N2 66 1.676 3.181 -0.161 - 2TET C42 67 1.914 3.231 -0.144 - 2TET C43 68 1.572 2.695 0.420 - 2TET C44 69 1.471 2.742 0.501 - 2TET H20 70 1.331 2.967 0.294 - 2TET H21 71 1.490 2.862 0.137 - 2TET H22 72 1.951 2.761 0.004 - 2TET H23 73 2.074 2.495 -0.211 - 2TET H24 74 2.126 2.628 -0.116 - 2TET H25 75 1.965 2.636 -0.190 - 2TET H26 76 1.811 2.374 0.140 - 2TET H27 77 1.636 2.479 0.260 - 2TET H28 78 1.783 2.912 0.361 - 2TET H29 79 1.800 3.166 0.378 - 2TET H30 80 1.805 3.301 0.182 - 2TET H31 81 1.782 2.955 -0.071 - 2TET H32 82 1.758 3.328 -0.047 - 2TET H33 83 1.675 3.080 -0.175 - 2TET H34 84 1.946 3.143 -0.200 - 2TET H35 85 1.995 3.261 -0.077 - 2TET H36 86 1.912 3.312 -0.216 - 2TET H37 87 1.640 2.618 0.454 - 2TET H38 88 1.466 2.705 0.604 - 3TET C45 89 1.562 3.248 -0.190 - 3TET O5 90 1.546 3.359 -0.149 - 3TET C46 91 1.468 3.174 -0.273 - 3TET C47 92 1.349 3.240 -0.316 - 3TET C48 93 1.258 3.177 -0.395 - 3TET C49 94 1.262 3.038 -0.423 - 3TET C50 95 1.148 2.970 -0.484 - 3TET C51 96 1.160 2.859 -0.572 - 3TET C52 97 1.045 2.796 -0.621 - 3TET C53 98 0.914 2.851 -0.596 - 3TET O6 99 0.793 2.801 -0.642 - 3TET C54 100 0.799 2.671 -0.701 - 3TET C55 101 0.901 2.959 -0.508 - 3TET C56 102 1.018 3.019 -0.445 - 3TET C57 103 1.293 2.814 -0.626 - 3TET C58 104 1.334 2.677 -0.633 - 3TET C59 105 1.460 2.642 -0.679 - 3TET C60 106 1.542 2.740 -0.733 - 3TET C61 107 1.507 2.876 -0.730 - 3TET C62 108 1.380 2.912 -0.682 - 3TET C63 109 1.605 2.974 -0.800 - 3TET N3 110 1.588 3.104 -0.738 - 3TET C64 111 1.553 2.989 -0.946 - 3TET C65 112 1.376 2.969 -0.377 - 3TET C66 113 1.483 3.040 -0.311 - 3TET H39 114 1.341 3.343 -0.282 - 3TET H40 115 1.169 3.231 -0.426 - 3TET H41 116 1.061 2.706 -0.680 - 3TET H42 117 0.696 2.639 -0.717 - 3TET H43 118 0.855 2.596 -0.645 - 3TET H44 119 0.844 2.679 -0.801 - 3TET H45 120 0.801 2.982 -0.474 - 3TET H46 121 1.003 3.103 -0.378 - 3TET H47 122 1.270 2.595 -0.602 - 3TET H48 123 1.501 2.542 -0.677 - 3TET H49 124 1.631 2.701 -0.781 - 3TET H50 125 1.352 3.018 -0.684 - 3TET H51 126 1.712 2.951 -0.798 - 3TET H52 127 1.567 3.180 -0.803 - 3TET H53 128 1.452 3.032 -0.941 - 3TET H54 129 1.546 2.891 -0.995 - 3TET H55 130 1.613 3.055 -1.008 - 3TET H56 131 1.390 2.863 -0.393 - 3TET H57 132 1.574 2.985 -0.290 - 4TET C67 133 1.640 3.143 -0.617 - 4TET O7 134 1.695 3.056 -0.550 - 4TET C68 135 1.631 3.282 -0.571 - 4TET C69 136 1.723 3.339 -0.480 - 4TET C70 137 1.705 3.462 -0.421 - 4TET C71 138 1.603 3.550 -0.474 - 4TET C72 139 1.588 3.682 -0.408 - 4TET C73 140 1.581 3.801 -0.488 - 4TET C74 141 1.571 3.925 -0.421 - 4TET C75 142 1.575 3.941 -0.283 - 4TET O8 143 1.567 4.070 -0.230 - 4TET C76 144 1.604 4.088 -0.091 - 4TET C77 145 1.570 3.824 -0.204 - 4TET C78 146 1.577 3.695 -0.272 - 4TET C79 147 1.591 3.810 -0.635 - 4TET C80 148 1.506 3.891 -0.717 - 4TET C81 149 1.522 3.889 -0.854 - 4TET C82 150 1.626 3.813 -0.912 - 4TET C83 151 1.714 3.738 -0.827 - 4TET C84 152 1.693 3.734 -0.690 - 4TET C85 153 1.816 3.652 -0.889 - 4TET N4 154 1.775 3.514 -0.872 - 4TET C86 155 1.958 3.665 -0.831 - 4TET C87 156 1.516 3.499 -0.570 - 4TET C88 157 1.525 3.367 -0.614 - 4TET H58 158 1.813 3.281 -0.455 - 4TET H59 159 1.763 3.497 -0.336 - 4TET H60 160 1.558 4.016 -0.479 - 4TET H61 161 1.710 4.066 -0.072 - 4TET H62 162 1.540 4.026 -0.028 - 4TET H63 163 1.583 4.191 -0.063 - 4TET H64 164 1.553 3.813 -0.098 - 4TET H65 165 1.556 3.612 -0.205 - 4TET H66 166 1.430 3.956 -0.674 - 4TET H67 167 1.455 3.942 -0.920 - 4TET H68 168 1.643 3.811 -1.020 - 4TET H69 169 1.762 3.681 -0.625 - 4TET H70 170 1.827 3.666 -0.997 - 4TET H71 171 1.762 3.487 -0.774 - 4TET H72 172 1.959 3.621 -0.731 - 4TET H73 173 1.993 3.767 -0.825 - 4TET H74 174 2.022 3.602 -0.894 - 4TET H75 175 1.433 3.557 -0.611 - 4TET H76 176 1.449 3.330 -0.683 - 5CAP C89 177 1.315 2.527 0.140 - 5CAP O9 178 1.325 2.470 0.272 - 5CAP H77 179 1.410 2.561 0.097 - 5CAP H78 180 1.240 2.606 0.141 - 5CAP H79 181 1.278 2.449 0.073 - 6CAP C90 182 1.603 3.498 -1.306 - 6CAP C91 183 1.623 3.401 -1.193 - 6CAP C92 184 1.731 3.300 -1.231 - 6CAP C93 185 1.490 3.335 -1.159 - 6CAP O10 186 1.671 3.490 -1.088 - 6CAP C94 187 1.697 3.444 -0.962 - 6CAP O11 188 1.661 3.333 -0.916 - 6CAP H80 189 1.529 3.576 -1.284 - 6CAP H81 190 1.576 3.435 -1.393 - 6CAP H82 191 1.692 3.556 -1.327 - 6CAP H83 192 1.752 3.234 -1.146 - 6CAP H84 193 1.827 3.347 -1.253 - 6CAP H85 194 1.700 3.232 -1.310 - 6CAP H86 195 1.435 3.406 -1.098 - 6CAP H87 196 1.437 3.303 -1.249 - 6CAP H88 197 1.501 3.247 -1.096 - 4.31978 4.31978 4.31978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76000.0 - 197 - 1TET C1 1 1.523 2.249 0.676 - 1TET O1 2 1.639 2.208 0.700 - 1TET C2 3 1.452 2.287 0.794 - 1TET C3 4 1.512 2.288 0.923 - 1TET C4 5 1.441 2.329 1.037 - 1TET C5 6 1.305 2.353 1.034 - 1TET C6 7 1.224 2.363 1.152 - 1TET C7 8 1.128 2.459 1.177 - 1TET C8 9 1.055 2.455 1.294 - 1TET C9 10 1.064 2.350 1.386 - 1TET O2 11 0.984 2.337 1.497 - 1TET C10 12 1.044 2.267 1.609 - 1TET C11 13 1.154 2.246 1.353 - 1TET C12 14 1.229 2.257 1.238 - 1TET C13 15 1.096 2.575 1.091 - 1TET C14 16 0.973 2.596 1.025 - 1TET C15 17 0.956 2.702 0.941 - 1TET C16 18 1.049 2.795 0.923 - 1TET C17 19 1.179 2.778 0.982 - 1TET C18 20 1.205 2.666 1.066 - 1TET C19 21 1.293 2.876 0.937 - 1TET N1 22 1.366 2.817 0.828 - 1TET C20 23 1.385 2.916 1.057 - 1TET C21 24 1.252 2.362 0.905 - 1TET C22 25 1.317 2.324 0.786 - 1TET H1 26 1.620 2.269 0.924 - 1TET H2 27 1.503 2.336 1.127 - 1TET H3 28 0.977 2.524 1.328 - 1TET H4 29 1.002 2.304 1.703 - 1TET H5 30 1.152 2.282 1.611 - 1TET H6 31 1.032 2.158 1.607 - 1TET H7 32 1.166 2.155 1.411 - 1TET H8 33 1.299 2.176 1.220 - 1TET H9 34 0.894 2.523 1.038 - 1TET H10 35 0.867 2.715 0.881 - 1TET H11 36 1.030 2.874 0.852 - 1TET H12 37 1.299 2.640 1.114 - 1TET H13 38 1.243 2.963 0.897 - 1TET H14 39 1.354 2.717 0.814 - 1TET H15 40 1.325 2.949 1.143 - 1TET H16 41 1.451 2.995 1.018 - 1TET H17 42 1.444 2.829 1.085 - 1TET H18 43 1.147 2.386 0.902 - 1TET H19 44 1.265 2.323 0.691 - 2TET C23 45 1.447 2.879 0.732 - 2TET O3 46 1.476 2.996 0.753 - 2TET C24 47 1.514 2.799 0.630 - 2TET C25 48 1.498 2.658 0.611 - 2TET C26 49 1.571 2.595 0.509 - 2TET C27 50 1.671 2.663 0.429 - 2TET C28 51 1.747 2.588 0.326 - 2TET C29 52 1.792 2.642 0.202 - 2TET C30 53 1.869 2.572 0.116 - 2TET C31 54 1.909 2.441 0.145 - 2TET O4 55 1.975 2.345 0.063 - 2TET C32 56 1.998 2.381 -0.075 - 2TET C33 57 1.860 2.386 0.263 - 2TET C34 58 1.787 2.457 0.351 - 2TET C35 59 1.744 2.773 0.156 - 2TET C36 60 1.834 2.863 0.086 - 2TET C37 61 1.788 2.983 0.029 - 2TET C38 62 1.655 3.017 0.038 - 2TET C39 63 1.567 2.929 0.103 - 2TET C40 64 1.615 2.805 0.159 - 2TET C41 65 1.417 2.948 0.114 - 2TET N2 66 1.371 2.978 -0.023 - 2TET C42 67 1.386 3.066 0.217 - 2TET C43 68 1.694 2.795 0.457 - 2TET C44 69 1.608 2.860 0.546 - 2TET H20 70 1.423 2.605 0.669 - 2TET H21 71 1.543 2.491 0.495 - 2TET H22 72 1.897 2.601 0.015 - 2TET H23 73 2.079 2.453 -0.086 - 2TET H24 74 1.911 2.420 -0.129 - 2TET H25 75 2.037 2.290 -0.123 - 2TET H26 76 1.884 2.286 0.299 - 2TET H27 77 1.773 2.410 0.449 - 2TET H28 78 1.938 2.836 0.069 - 2TET H29 79 1.843 3.058 -0.026 - 2TET H30 80 1.618 3.103 -0.016 - 2TET H31 81 1.545 2.733 0.199 - 2TET H32 82 1.381 2.857 0.163 - 2TET H33 83 1.408 3.062 -0.067 - 2TET H34 84 1.278 3.080 0.221 - 2TET H35 85 1.430 3.161 0.184 - 2TET H36 86 1.437 3.033 0.308 - 2TET H37 87 1.777 2.847 0.411 - 2TET H38 88 1.623 2.968 0.554 - 3TET C45 89 1.300 2.885 -0.099 - 3TET O5 90 1.253 2.784 -0.043 - 3TET C46 91 1.299 2.894 -0.244 - 3TET C47 92 1.366 2.992 -0.323 - 3TET C48 93 1.363 2.988 -0.462 - 3TET C49 94 1.298 2.890 -0.534 - 3TET C50 95 1.283 2.892 -0.681 - 3TET C51 96 1.386 2.925 -0.772 - 3TET C52 97 1.359 2.924 -0.910 - 3TET C53 98 1.233 2.891 -0.962 - 3TET O6 99 1.209 2.906 -1.097 - 3TET C54 100 1.072 2.884 -1.147 - 3TET C55 101 1.128 2.867 -0.871 - 3TET C56 102 1.155 2.859 -0.732 - 3TET C57 103 1.526 2.947 -0.737 - 3TET C58 104 1.589 2.852 -0.661 - 3TET C59 105 1.728 2.871 -0.630 - 3TET C60 106 1.800 2.972 -0.692 - 3TET C61 107 1.733 3.065 -0.772 - 3TET C62 108 1.597 3.052 -0.794 - 3TET C63 109 1.814 3.168 -0.846 - 3TET N3 110 1.776 3.307 -0.813 - 3TET C64 111 1.792 3.157 -0.994 - 3TET C65 112 1.233 2.786 -0.461 - 3TET C66 113 1.236 2.789 -0.320 - 3TET H39 114 1.422 3.075 -0.281 - 3TET H40 115 1.409 3.067 -0.521 - 3TET H41 116 1.440 2.948 -0.980 - 3TET H42 117 1.024 2.981 -1.137 - 3TET H43 118 1.013 2.807 -1.095 - 3TET H44 119 1.073 2.861 -1.254 - 3TET H45 120 1.024 2.859 -0.903 - 3TET H46 121 1.074 2.836 -0.664 - 3TET H47 122 1.525 2.773 -0.623 - 3TET H48 123 1.782 2.804 -0.565 - 3TET H49 124 1.906 2.981 -0.673 - 3TET H50 125 1.550 3.132 -0.850 - 3TET H51 126 1.916 3.148 -0.812 - 3TET H52 127 1.690 3.339 -0.856 - 3TET H53 128 1.771 3.052 -1.016 - 3TET H54 129 1.880 3.184 -1.053 - 3TET H55 130 1.710 3.221 -1.028 - 3TET H56 131 1.176 2.708 -0.508 - 3TET H57 132 1.186 2.709 -0.267 - 4TET C67 133 1.874 3.397 -0.765 - 4TET O7 134 1.987 3.364 -0.745 - 4TET C68 135 1.836 3.540 -0.756 - 4TET C69 136 1.929 3.644 -0.778 - 4TET C70 137 1.893 3.777 -0.763 - 4TET C71 138 1.760 3.809 -0.717 - 4TET C72 139 1.716 3.956 -0.698 - 4TET C73 140 1.592 4.009 -0.742 - 4TET C74 141 1.559 4.140 -0.705 - 4TET C75 142 1.649 4.224 -0.646 - 4TET O8 143 1.604 4.352 -0.618 - 4TET C76 144 1.700 4.457 -0.586 - 4TET C77 145 1.777 4.171 -0.606 - 4TET C78 146 1.806 4.037 -0.634 - 4TET C79 147 1.492 3.936 -0.833 - 4TET C80 148 1.356 3.951 -0.816 - 4TET C81 149 1.262 3.890 -0.899 - 4TET C82 150 1.303 3.800 -0.999 - 4TET C83 151 1.437 3.781 -1.018 - 4TET C84 152 1.532 3.846 -0.938 - 4TET C85 153 1.479 3.685 -1.125 - 4TET N4 154 1.531 3.567 -1.063 - 4TET C86 155 1.591 3.754 -1.212 - 4TET C87 156 1.663 3.711 -0.704 - 4TET C88 157 1.703 3.577 -0.724 - 4TET H58 158 2.031 3.625 -0.811 - 4TET H59 159 1.968 3.851 -0.785 - 4TET H60 160 1.461 4.173 -0.739 - 4TET H61 161 1.754 4.476 -0.679 - 4TET H62 162 1.776 4.431 -0.511 - 4TET H63 163 1.644 4.541 -0.547 - 4TET H64 164 1.850 4.231 -0.554 - 4TET H65 165 1.895 3.993 -0.589 - 4TET H66 166 1.322 4.019 -0.738 - 4TET H67 167 1.159 3.919 -0.884 - 4TET H68 168 1.227 3.747 -1.053 - 4TET H69 169 1.635 3.822 -0.960 - 4TET H70 170 1.394 3.659 -1.189 - 4TET H71 171 1.632 3.560 -1.048 - 4TET H72 172 1.556 3.854 -1.241 - 4TET H73 173 1.610 3.698 -1.304 - 4TET H74 174 1.686 3.768 -1.161 - 4TET H75 175 1.563 3.731 -0.669 - 4TET H76 176 1.630 3.496 -0.717 - 5CAP C89 177 1.532 2.195 0.448 - 5CAP O9 178 1.465 2.253 0.553 - 5CAP H77 179 1.484 2.237 0.359 - 5CAP H78 180 1.528 2.087 0.445 - 5CAP H79 181 1.638 2.224 0.445 - 6CAP C90 182 1.098 3.368 -1.075 - 6CAP C91 183 1.242 3.335 -1.031 - 6CAP C92 184 1.305 3.235 -1.123 - 6CAP C93 185 1.231 3.271 -0.893 - 6CAP O10 186 1.313 3.463 -1.037 - 6CAP C94 187 1.454 3.462 -1.015 - 6CAP O11 188 1.516 3.377 -0.952 - 6CAP H80 189 1.101 3.386 -1.182 - 6CAP H81 190 1.051 3.449 -1.018 - 6CAP H82 191 1.036 3.282 -1.047 - 6CAP H83 192 1.327 3.282 -1.218 - 6CAP H84 193 1.241 3.148 -1.145 - 6CAP H85 194 1.392 3.182 -1.080 - 6CAP H86 195 1.146 3.202 -0.878 - 6CAP H87 196 1.325 3.224 -0.866 - 6CAP H88 197 1.211 3.351 -0.821 - 4.33845 4.33845 4.33845 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78000.0 - 197 - 1TET C1 1 1.542 2.360 0.439 - 1TET O1 2 1.659 2.316 0.447 - 1TET C2 3 1.457 2.378 0.561 - 1TET C3 4 1.516 2.358 0.688 - 1TET C4 5 1.446 2.345 0.800 - 1TET C5 6 1.306 2.360 0.797 - 1TET C6 7 1.236 2.343 0.924 - 1TET C7 8 1.118 2.417 0.968 - 1TET C8 9 1.058 2.381 1.092 - 1TET C9 10 1.097 2.270 1.168 - 1TET O2 11 1.037 2.227 1.286 - 1TET C10 12 0.919 2.295 1.327 - 1TET C11 13 1.211 2.197 1.130 - 1TET C12 14 1.269 2.232 1.007 - 1TET C13 15 1.076 2.546 0.898 - 1TET C14 16 0.942 2.559 0.864 - 1TET C15 17 0.896 2.674 0.805 - 1TET C16 18 0.987 2.782 0.774 - 1TET C17 19 1.126 2.770 0.806 - 1TET C18 20 1.165 2.651 0.865 - 1TET C19 21 1.224 2.887 0.787 - 1TET N1 22 1.332 2.844 0.692 - 1TET C20 23 1.283 2.926 0.912 - 1TET C21 24 1.242 2.389 0.675 - 1TET C22 25 1.317 2.394 0.555 - 1TET H1 26 1.624 2.353 0.694 - 1TET H2 27 1.497 2.328 0.894 - 1TET H3 28 0.969 2.439 1.120 - 1TET H4 29 0.845 2.304 1.247 - 1TET H5 30 0.942 2.398 1.358 - 1TET H6 31 0.883 2.244 1.416 - 1TET H7 32 1.251 2.111 1.182 - 1TET H8 33 1.353 2.174 0.971 - 1TET H9 34 0.869 2.480 0.885 - 1TET H10 35 0.789 2.678 0.784 - 1TET H11 36 0.951 2.875 0.732 - 1TET H12 37 1.266 2.637 0.902 - 1TET H13 38 1.168 2.974 0.752 - 1TET H14 39 1.332 2.744 0.671 - 1TET H15 40 1.341 3.015 0.889 - 1TET H16 41 1.344 2.843 0.948 - 1TET H17 42 1.210 2.957 0.987 - 1TET H18 43 1.134 2.405 0.679 - 1TET H19 44 1.266 2.409 0.460 - 2TET C23 45 1.421 2.929 0.634 - 2TET O3 46 1.414 3.052 0.648 - 2TET C24 47 1.530 2.878 0.552 - 2TET C25 48 1.526 2.751 0.487 - 2TET C26 49 1.616 2.717 0.387 - 2TET C27 50 1.734 2.797 0.365 - 2TET C28 51 1.838 2.755 0.266 - 2TET C29 52 1.886 2.835 0.160 - 2TET C30 53 1.993 2.791 0.082 - 2TET C31 54 2.059 2.668 0.103 - 2TET O4 55 2.171 2.643 0.031 - 2TET C32 56 2.248 2.526 0.057 - 2TET C33 57 2.003 2.580 0.200 - 2TET C34 58 1.895 2.623 0.281 - 2TET C35 59 1.827 2.964 0.121 - 2TET C36 60 1.905 3.070 0.070 - 2TET C37 61 1.850 3.191 0.037 - 2TET C38 62 1.713 3.212 0.062 - 2TET C39 63 1.631 3.109 0.106 - 2TET C40 64 1.686 2.983 0.138 - 2TET C41 65 1.482 3.115 0.121 - 2TET N2 66 1.427 3.114 -0.014 - 2TET C42 67 1.438 3.243 0.190 - 2TET C43 68 1.749 2.907 0.440 - 2TET C44 69 1.645 2.958 0.519 - 2TET H20 70 1.439 2.686 0.499 - 2TET H21 71 1.612 2.630 0.322 - 2TET H22 72 2.020 2.858 0.001 - 2TET H23 73 2.273 2.511 0.162 - 2TET H24 74 2.344 2.532 0.003 - 2TET H25 75 2.193 2.437 0.026 - 2TET H26 76 2.053 2.487 0.225 - 2TET H27 77 1.857 2.562 0.363 - 2TET H28 78 2.013 3.064 0.058 - 2TET H29 79 1.912 3.275 0.008 - 2TET H30 80 1.676 3.312 0.041 - 2TET H31 81 1.625 2.898 0.169 - 2TET H32 82 1.455 3.028 0.182 - 2TET H33 83 1.492 3.125 -0.091 - 2TET H34 84 1.499 3.255 0.280 - 2TET H35 85 1.332 3.240 0.218 - 2TET H36 86 1.460 3.322 0.117 - 2TET H37 87 1.839 2.964 0.428 - 2TET H38 88 1.668 3.047 0.577 - 3TET C45 89 1.304 3.071 -0.052 - 3TET O5 90 1.230 3.040 0.038 - 3TET C46 91 1.256 3.070 -0.193 - 3TET C47 92 1.344 3.104 -0.295 - 3TET C48 93 1.307 3.083 -0.428 - 3TET C49 94 1.183 3.016 -0.458 - 3TET C50 95 1.145 2.996 -0.598 - 3TET C51 96 1.234 2.943 -0.698 - 3TET C52 97 1.192 2.934 -0.833 - 3TET C53 98 1.059 2.975 -0.867 - 3TET O6 99 1.001 2.972 -0.991 - 3TET C54 100 1.054 2.878 -1.086 - 3TET C55 101 0.979 3.030 -0.771 - 3TET C56 102 1.021 3.043 -0.632 - 3TET C57 103 1.369 2.896 -0.666 - 3TET C58 104 1.390 2.793 -0.562 - 3TET C59 105 1.523 2.746 -0.545 - 3TET C60 106 1.624 2.797 -0.620 - 3TET C61 107 1.608 2.908 -0.712 - 3TET C62 108 1.474 2.957 -0.731 - 3TET C63 109 1.726 2.972 -0.784 - 3TET N3 110 1.731 3.112 -0.757 - 3TET C64 111 1.700 2.948 -0.931 - 3TET C65 112 1.092 2.995 -0.352 - 3TET C66 113 1.132 3.013 -0.221 - 3TET H39 114 1.440 3.144 -0.264 - 3TET H40 115 1.376 3.103 -0.508 - 3TET H41 116 1.258 2.896 -0.909 - 3TET H42 117 1.058 2.775 -1.048 - 3TET H43 118 1.155 2.903 -1.120 - 3TET H44 119 0.990 2.892 -1.174 - 3TET H45 120 0.882 3.075 -0.790 - 3TET H46 121 0.950 3.084 -0.561 - 3TET H47 122 1.304 2.763 -0.502 - 3TET H48 123 1.539 2.663 -0.477 - 3TET H49 124 1.724 2.758 -0.603 - 3TET H50 125 1.458 3.042 -0.796 - 3TET H51 126 1.822 2.924 -0.762 - 3TET H52 127 1.676 3.175 -0.815 - 3TET H53 128 1.787 2.976 -0.991 - 3TET H54 129 1.610 2.999 -0.967 - 3TET H55 130 1.676 2.844 -0.959 - 3TET H56 131 0.997 2.947 -0.371 - 3TET H57 132 1.069 2.985 -0.137 - 4TET C67 133 1.813 3.176 -0.667 - 4TET O7 134 1.904 3.110 -0.613 - 4TET C68 135 1.800 3.314 -0.628 - 4TET C69 136 1.907 3.401 -0.612 - 4TET C70 137 1.893 3.535 -0.575 - 4TET C71 138 1.765 3.582 -0.542 - 4TET C72 139 1.748 3.713 -0.487 - 4TET C73 140 1.651 3.805 -0.542 - 4TET C74 141 1.638 3.935 -0.479 - 4TET C75 142 1.718 3.972 -0.372 - 4TET O8 143 1.724 4.095 -0.310 - 4TET C76 144 1.736 4.222 -0.387 - 4TET C77 145 1.809 3.883 -0.325 - 4TET C78 146 1.821 3.755 -0.377 - 4TET C79 147 1.559 3.777 -0.651 - 4TET C80 148 1.419 3.786 -0.627 - 4TET C81 149 1.333 3.741 -0.721 - 4TET C82 150 1.377 3.691 -0.840 - 4TET C83 151 1.512 3.686 -0.872 - 4TET C84 152 1.606 3.730 -0.772 - 4TET C85 153 1.554 3.630 -1.003 - 4TET N4 154 1.596 3.492 -0.975 - 4TET C86 155 1.674 3.702 -1.071 - 4TET C87 156 1.652 3.499 -0.555 - 4TET C88 157 1.678 3.367 -0.601 - 4TET H58 158 2.008 3.364 -0.618 - 4TET H59 159 1.974 3.604 -0.555 - 4TET H60 160 1.564 4.006 -0.514 - 4TET H61 161 1.789 4.198 -0.479 - 4TET H62 162 1.801 4.290 -0.330 - 4TET H63 163 1.637 4.267 -0.401 - 4TET H64 164 1.882 3.913 -0.251 - 4TET H65 165 1.884 3.678 -0.334 - 4TET H66 166 1.382 3.826 -0.534 - 4TET H67 167 1.227 3.729 -0.696 - 4TET H68 168 1.304 3.642 -0.903 - 4TET H69 169 1.714 3.728 -0.780 - 4TET H70 170 1.472 3.631 -1.075 - 4TET H71 171 1.672 3.480 -0.907 - 4TET H72 172 1.764 3.709 -1.008 - 4TET H73 173 1.645 3.805 -1.096 - 4TET H74 174 1.699 3.665 -1.171 - 4TET H75 175 1.555 3.534 -0.520 - 4TET H76 176 1.584 3.315 -0.624 - 5CAP C89 177 1.552 2.353 0.199 - 5CAP O9 178 1.478 2.382 0.322 - 5CAP H77 179 1.628 2.430 0.179 - 5CAP H78 180 1.481 2.355 0.117 - 5CAP H79 181 1.598 2.255 0.204 - 6CAP C90 182 1.171 3.375 -1.125 - 6CAP C91 183 1.282 3.312 -1.039 - 6CAP C92 184 1.308 3.168 -1.086 - 6CAP C93 185 1.241 3.317 -0.887 - 6CAP O10 186 1.391 3.399 -1.056 - 6CAP C94 187 1.504 3.390 -0.977 - 6CAP O11 188 1.549 3.285 -0.928 - 6CAP H80 189 1.085 3.309 -1.141 - 6CAP H81 190 1.211 3.392 -1.226 - 6CAP H82 191 1.130 3.464 -1.077 - 6CAP H83 192 1.356 3.176 -1.185 - 6CAP H84 193 1.210 3.118 -1.085 - 6CAP H85 194 1.373 3.117 -1.014 - 6CAP H86 195 1.135 3.293 -0.875 - 6CAP H87 196 1.308 3.252 -0.829 - 6CAP H88 197 1.244 3.417 -0.844 - 4.33546 4.33546 4.33546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86000.0 - 197 - 1TET C1 1 0.605 2.703 0.445 - 1TET O1 2 0.541 2.800 0.474 - 1TET C2 3 0.731 2.678 0.521 - 1TET C3 4 0.823 2.585 0.476 - 1TET C4 5 0.944 2.562 0.546 - 1TET C5 6 0.968 2.638 0.663 - 1TET C6 7 1.090 2.618 0.744 - 1TET C7 8 1.219 2.602 0.693 - 1TET C8 9 1.326 2.583 0.784 - 1TET C9 10 1.305 2.572 0.924 - 1TET O2 11 1.417 2.564 1.008 - 1TET C10 12 1.398 2.571 1.149 - 1TET C11 13 1.174 2.578 0.967 - 1TET C12 14 1.067 2.596 0.882 - 1TET C13 15 1.257 2.625 0.547 - 1TET C14 16 1.223 2.744 0.480 - 1TET C15 17 1.254 2.760 0.344 - 1TET C16 18 1.333 2.667 0.273 - 1TET C17 19 1.373 2.552 0.337 - 1TET C18 20 1.340 2.533 0.475 - 1TET C19 21 1.457 2.449 0.263 - 1TET N1 22 1.585 2.509 0.225 - 1TET C20 23 1.389 2.401 0.133 - 1TET C21 24 0.872 2.737 0.704 - 1TET C22 25 0.755 2.751 0.638 - 1TET H1 26 0.801 2.539 0.381 - 1TET H2 27 1.020 2.498 0.502 - 1TET H3 28 1.428 2.568 0.749 - 1TET H4 29 1.350 2.668 1.167 - 1TET H5 30 1.496 2.562 1.199 - 1TET H6 31 1.330 2.495 1.187 - 1TET H7 32 1.148 2.565 1.073 - 1TET H8 33 0.969 2.588 0.928 - 1TET H9 34 1.167 2.824 0.528 - 1TET H10 35 1.217 2.839 0.280 - 1TET H11 36 1.352 2.688 0.168 - 1TET H12 37 1.368 2.438 0.516 - 1TET H13 38 1.473 2.363 0.330 - 1TET H14 39 1.583 2.583 0.155 - 1TET H15 40 1.456 2.342 0.069 - 1TET H16 41 1.344 2.483 0.076 - 1TET H17 42 1.301 2.340 0.154 - 1TET H18 43 0.882 2.791 0.796 - 1TET H19 44 0.686 2.829 0.667 - 2TET C23 45 1.702 2.487 0.297 - 2TET O3 46 1.701 2.419 0.401 - 2TET C24 47 1.829 2.555 0.259 - 2TET C25 48 1.864 2.556 0.124 - 2TET C26 49 1.982 2.619 0.077 - 2TET C27 50 2.073 2.673 0.166 - 2TET C28 51 2.194 2.744 0.109 - 2TET C29 52 2.193 2.833 0.001 - 2TET C30 53 2.315 2.887 -0.046 - 2TET C31 54 2.436 2.852 0.010 - 2TET O4 55 2.552 2.917 -0.028 - 2TET C32 56 2.618 2.990 0.074 - 2TET C33 57 2.438 2.764 0.120 - 2TET C34 58 2.314 2.710 0.171 - 2TET C35 59 2.070 2.865 -0.068 - 2TET C36 60 2.068 2.873 -0.213 - 2TET C37 61 1.955 2.919 -0.277 - 2TET C38 62 1.838 2.946 -0.208 - 2TET C39 63 1.831 2.939 -0.071 - 2TET C40 64 1.949 2.906 0.003 - 2TET C41 65 1.699 2.954 0.005 - 2TET N2 66 1.579 2.917 -0.075 - 2TET C42 67 1.690 3.097 0.056 - 2TET C43 68 2.049 2.661 0.301 - 2TET C44 69 1.928 2.601 0.349 - 2TET H20 70 1.792 2.514 0.054 - 2TET H21 71 2.004 2.612 -0.028 - 2TET H22 72 2.317 2.966 -0.121 - 2TET H23 73 2.561 3.080 0.098 - 2TET H24 74 2.713 3.031 0.037 - 2TET H25 75 2.636 2.943 0.170 - 2TET H26 76 2.531 2.728 0.163 - 2TET H27 77 2.331 2.646 0.257 - 2TET H28 78 2.152 2.825 -0.264 - 2TET H29 79 1.942 2.921 -0.385 - 2TET H30 80 1.744 2.953 -0.264 - 2TET H31 81 1.954 2.891 0.110 - 2TET H32 82 1.706 2.892 0.094 - 2TET H33 83 1.539 2.981 -0.144 - 2TET H34 84 1.594 3.109 0.107 - 2TET H35 85 1.702 3.164 -0.030 - 2TET H36 86 1.772 3.125 0.123 - 2TET H37 87 2.124 2.704 0.366 - 2TET H38 88 1.923 2.594 0.458 - 3TET C45 89 1.525 2.791 -0.075 - 3TET O5 90 1.574 2.702 -0.006 - 3TET C46 91 1.401 2.766 -0.148 - 3TET C47 92 1.371 2.630 -0.187 - 3TET C48 93 1.260 2.602 -0.268 - 3TET C49 94 1.174 2.711 -0.302 - 3TET C50 95 1.065 2.689 -0.394 - 3TET C51 96 1.031 2.773 -0.505 - 3TET C52 97 0.917 2.737 -0.583 - 3TET C53 98 0.849 2.617 -0.574 - 3TET O6 99 0.741 2.581 -0.647 - 3TET C54 100 0.672 2.684 -0.716 - 3TET C55 101 0.893 2.531 -0.472 - 3TET C56 102 0.985 2.570 -0.378 - 3TET C57 103 1.097 2.895 -0.549 - 3TET C58 104 1.022 3.012 -0.590 - 3TET C59 105 1.092 3.130 -0.621 - 3TET C60 106 1.227 3.135 -0.613 - 3TET C61 107 1.305 3.015 -0.585 - 3TET C62 108 1.236 2.903 -0.552 - 3TET C63 109 1.459 3.015 -0.604 - 3TET N3 110 1.513 3.142 -0.555 - 3TET C64 111 1.495 3.003 -0.755 - 3TET C65 112 1.206 2.841 -0.254 - 3TET C66 113 1.320 2.869 -0.186 - 3TET H39 114 1.450 2.556 -0.179 - 3TET H40 115 1.245 2.503 -0.311 - 3TET H41 116 0.889 2.796 -0.668 - 3TET H42 117 0.716 2.701 -0.814 - 3TET H43 118 0.668 2.779 -0.663 - 3TET H44 119 0.567 2.655 -0.734 - 3TET H45 120 0.846 2.434 -0.469 - 3TET H46 121 1.006 2.493 -0.303 - 3TET H47 122 0.913 3.008 -0.593 - 3TET H48 123 1.028 3.214 -0.647 - 3TET H49 124 1.277 3.231 -0.627 - 3TET H50 125 1.288 2.810 -0.529 - 3TET H51 126 1.499 2.927 -0.554 - 3TET H52 127 1.508 3.226 -0.615 - 3TET H53 128 1.597 2.963 -0.767 - 3TET H54 129 1.485 3.100 -0.806 - 3TET H55 130 1.431 2.929 -0.801 - 3TET H56 131 1.141 2.924 -0.283 - 3TET H57 132 1.351 2.972 -0.171 - 4TET C67 133 1.532 3.175 -0.421 - 4TET O7 134 1.544 3.086 -0.338 - 4TET C68 135 1.547 3.317 -0.380 - 4TET C69 136 1.634 3.339 -0.274 - 4TET C70 137 1.650 3.474 -0.227 - 4TET C71 138 1.589 3.582 -0.283 - 4TET C72 139 1.604 3.719 -0.228 - 4TET C73 140 1.635 3.834 -0.305 - 4TET C74 141 1.652 3.956 -0.247 - 4TET C75 142 1.650 3.967 -0.109 - 4TET O8 143 1.691 4.082 -0.047 - 4TET C76 144 1.674 4.092 0.090 - 4TET C77 145 1.627 3.850 -0.032 - 4TET C78 146 1.601 3.725 -0.087 - 4TET C79 147 1.628 3.833 -0.449 - 4TET C80 148 1.546 3.929 -0.518 - 4TET C81 149 1.542 3.933 -0.655 - 4TET C82 150 1.618 3.843 -0.730 - 4TET C83 151 1.698 3.747 -0.665 - 4TET C84 152 1.701 3.743 -0.526 - 4TET C85 153 1.768 3.638 -0.753 - 4TET N4 154 1.709 3.511 -0.715 - 4TET C86 155 1.922 3.629 -0.723 - 4TET C87 156 1.501 3.553 -0.392 - 4TET C88 157 1.483 3.425 -0.440 - 4TET H58 158 1.690 3.256 -0.233 - 4TET H59 159 1.719 3.486 -0.143 - 4TET H60 160 1.680 4.044 -0.303 - 4TET H61 161 1.718 4.021 0.160 - 4TET H62 162 1.566 4.099 0.108 - 4TET H63 163 1.715 4.191 0.113 - 4TET H64 164 1.644 3.840 0.075 - 4TET H65 165 1.586 3.633 -0.030 - 4TET H66 166 1.488 4.008 -0.473 - 4TET H67 167 1.470 3.999 -0.702 - 4TET H68 168 1.610 3.857 -0.837 - 4TET H69 169 1.766 3.670 -0.479 - 4TET H70 170 1.754 3.664 -0.858 - 4TET H71 171 1.736 3.463 -0.629 - 4TET H72 172 1.968 3.724 -0.749 - 4TET H73 173 1.966 3.548 -0.782 - 4TET H74 174 1.945 3.611 -0.618 - 4TET H75 175 1.448 3.630 -0.446 - 4TET H76 176 1.417 3.410 -0.524 - 5CAP C89 177 0.433 2.622 0.300 - 5CAP O9 178 0.561 2.607 0.364 - 5CAP H77 179 0.352 2.665 0.359 - 5CAP H78 180 0.405 2.526 0.258 - 5CAP H79 181 0.443 2.685 0.212 - 6CAP C90 182 1.376 3.649 -1.019 - 6CAP C91 183 1.401 3.523 -0.927 - 6CAP C92 184 1.383 3.401 -1.025 - 6CAP C93 185 1.294 3.518 -0.813 - 6CAP O10 186 1.533 3.544 -0.876 - 6CAP C94 187 1.585 3.471 -0.769 - 6CAP O11 188 1.541 3.366 -0.730 - 6CAP H80 189 1.363 3.736 -0.955 - 6CAP H81 190 1.294 3.635 -1.089 - 6CAP H82 191 1.462 3.665 -1.085 - 6CAP H83 192 1.449 3.414 -1.111 - 6CAP H84 193 1.281 3.379 -1.058 - 6CAP H85 194 1.424 3.312 -0.977 - 6CAP H86 195 1.303 3.422 -0.761 - 6CAP H87 196 1.310 3.594 -0.736 - 6CAP H88 197 1.192 3.527 -0.851 - 4.33439 4.33439 4.33439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90000.0 - 197 - 1TET C1 1 1.744 2.885 1.191 - 1TET O1 2 1.733 2.988 1.252 - 1TET C2 3 1.625 2.842 1.108 - 1TET C3 4 1.526 2.930 1.084 - 1TET C4 5 1.410 2.893 1.005 - 1TET C5 6 1.402 2.767 0.943 - 1TET C6 7 1.279 2.720 0.872 - 1TET C7 8 1.204 2.797 0.772 - 1TET C8 9 1.083 2.739 0.734 - 1TET C9 10 1.032 2.619 0.777 - 1TET O2 11 0.915 2.554 0.738 - 1TET C10 12 0.813 2.638 0.676 - 1TET C11 13 1.114 2.548 0.867 - 1TET C12 14 1.232 2.594 0.914 - 1TET C13 15 1.253 2.923 0.713 - 1TET C14 16 1.166 3.034 0.689 - 1TET C15 17 1.218 3.160 0.640 - 1TET C16 18 1.355 3.174 0.615 - 1TET C17 19 1.442 3.067 0.655 - 1TET C18 20 1.394 2.944 0.696 - 1TET C19 21 1.594 3.084 0.633 - 1TET N1 22 1.636 2.972 0.547 - 1TET C20 23 1.672 3.090 0.763 - 1TET C21 24 1.517 2.682 0.959 - 1TET C22 25 1.622 2.721 1.042 - 1TET H1 26 1.533 3.032 1.122 - 1TET H2 27 1.330 2.964 0.994 - 1TET H3 28 1.025 2.792 0.659 - 1TET H4 29 0.718 2.588 0.653 - 1TET H5 30 0.848 2.687 0.585 - 1TET H6 31 0.789 2.718 0.746 - 1TET H7 32 1.072 2.456 0.905 - 1TET H8 33 1.288 2.534 0.985 - 1TET H9 34 1.058 3.027 0.703 - 1TET H10 35 1.153 3.246 0.629 - 1TET H11 36 1.400 3.264 0.571 - 1TET H12 37 1.469 2.872 0.729 - 1TET H13 38 1.618 3.172 0.573 - 1TET H14 39 1.567 2.900 0.531 - 1TET H15 40 1.642 3.180 0.817 - 1TET H16 41 1.777 3.092 0.734 - 1TET H17 42 1.652 3.000 0.822 - 1TET H18 43 1.520 2.582 0.918 - 1TET H19 44 1.710 2.659 1.055 - 2TET C23 45 1.747 2.988 0.460 - 2TET O3 46 1.814 3.087 0.460 - 2TET C24 47 1.789 2.873 0.384 - 2TET C25 48 1.919 2.875 0.320 - 2TET C26 49 1.965 2.774 0.240 - 2TET C27 50 1.879 2.670 0.206 - 2TET C28 51 1.933 2.567 0.118 - 2TET C29 52 1.986 2.592 -0.015 - 2TET C30 53 2.036 2.484 -0.089 - 2TET C31 54 2.043 2.359 -0.036 - 2TET O4 55 2.092 2.270 -0.125 - 2TET C32 56 2.010 2.152 -0.149 - 2TET C33 57 1.988 2.335 0.087 - 2TET C34 58 1.940 2.437 0.167 - 2TET C35 59 1.980 2.729 -0.084 - 2TET C36 60 2.085 2.776 -0.169 - 2TET C37 61 2.072 2.896 -0.232 - 2TET C38 62 1.963 2.978 -0.214 - 2TET C39 63 1.855 2.929 -0.137 - 2TET C40 64 1.865 2.804 -0.075 - 2TET C41 65 1.724 3.007 -0.119 - 2TET N2 66 1.640 2.975 -0.234 - 2TET C42 67 1.743 3.158 -0.118 - 2TET C43 68 1.756 2.663 0.269 - 2TET C44 69 1.711 2.760 0.353 - 2TET H20 70 1.992 2.954 0.334 - 2TET H21 71 2.065 2.785 0.198 - 2TET H22 72 2.063 2.504 -0.192 - 2TET H23 73 2.062 2.088 -0.222 - 2TET H24 74 1.912 2.185 -0.187 - 2TET H25 75 1.992 2.096 -0.057 - 2TET H26 76 1.981 2.232 0.118 - 2TET H27 77 1.901 2.407 0.263 - 2TET H28 78 2.175 2.716 -0.182 - 2TET H29 79 2.147 2.931 -0.302 - 2TET H30 80 1.966 3.077 -0.258 - 2TET H31 81 1.779 2.762 -0.023 - 2TET H32 82 1.673 2.972 -0.028 - 2TET H33 83 1.687 2.946 -0.320 - 2TET H34 84 1.773 3.187 -0.219 - 2TET H35 85 1.821 3.193 -0.050 - 2TET H36 86 1.642 3.187 -0.088 - 2TET H37 87 1.699 2.574 0.247 - 2TET H38 88 1.614 2.740 0.399 - 3TET C45 89 1.505 2.992 -0.240 - 3TET O5 90 1.452 3.038 -0.145 - 3TET C46 91 1.429 2.933 -0.352 - 3TET C47 92 1.474 2.815 -0.420 - 3TET C48 93 1.381 2.759 -0.517 - 3TET C49 94 1.256 2.811 -0.549 - 3TET C50 95 1.158 2.744 -0.635 - 3TET C51 96 1.184 2.707 -0.768 - 3TET C52 97 1.079 2.635 -0.830 - 3TET C53 98 0.959 2.601 -0.769 - 3TET O6 99 0.870 2.527 -0.842 - 3TET C54 100 0.829 2.403 -0.783 - 3TET C55 101 0.937 2.648 -0.644 - 3TET C56 102 1.034 2.717 -0.573 - 3TET C57 103 1.314 2.729 -0.848 - 3TET C58 104 1.365 2.644 -0.949 - 3TET C59 105 1.474 2.670 -1.025 - 3TET C60 106 1.549 2.786 -1.000 - 3TET C61 107 1.493 2.876 -0.909 - 3TET C62 108 1.374 2.852 -0.839 - 3TET C63 109 1.575 3.002 -0.881 - 3TET N3 110 1.516 3.087 -0.776 - 3TET C64 111 1.577 3.097 -1.002 - 3TET C65 112 1.221 2.930 -0.486 - 3TET C66 113 1.310 2.992 -0.389 - 3TET H39 114 1.568 2.768 -0.389 - 3TET H40 115 1.415 2.666 -0.562 - 3TET H41 116 1.097 2.604 -0.932 - 3TET H42 117 0.791 2.419 -0.683 - 3TET H43 118 0.912 2.332 -0.777 - 3TET H44 119 0.751 2.360 -0.845 - 3TET H45 120 0.838 2.633 -0.601 - 3TET H46 121 0.996 2.747 -0.474 - 3TET H47 122 1.320 2.546 -0.956 - 3TET H48 123 1.508 2.613 -1.112 - 3TET H49 124 1.634 2.812 -1.062 - 3TET H50 125 1.330 2.923 -0.770 - 3TET H51 126 1.681 2.981 -0.866 - 3TET H52 127 1.447 3.157 -0.807 - 3TET H53 128 1.644 3.176 -0.967 - 3TET H54 129 1.479 3.136 -1.032 - 3TET H55 130 1.626 3.046 -1.085 - 3TET H56 131 1.124 2.971 -0.513 - 3TET H57 132 1.284 3.091 -0.353 - 4TET C67 133 1.573 3.114 -0.651 - 4TET O7 134 1.671 3.048 -0.620 - 4TET C68 135 1.510 3.210 -0.555 - 4TET C69 136 1.586 3.263 -0.452 - 4TET C70 137 1.540 3.353 -0.357 - 4TET C71 138 1.404 3.381 -0.357 - 4TET C72 139 1.354 3.459 -0.248 - 4TET C73 140 1.280 3.582 -0.260 - 4TET C74 141 1.224 3.634 -0.144 - 4TET C75 142 1.240 3.585 -0.015 - 4TET O8 143 1.196 3.641 0.105 - 4TET C76 144 1.133 3.767 0.094 - 4TET C77 145 1.316 3.471 -0.005 - 4TET C78 146 1.372 3.405 -0.117 - 4TET C79 147 1.264 3.661 -0.386 - 4TET C80 148 1.139 3.727 -0.414 - 4TET C81 149 1.121 3.791 -0.538 - 4TET C82 150 1.218 3.789 -0.631 - 4TET C83 151 1.340 3.723 -0.610 - 4TET C84 152 1.369 3.669 -0.481 - 4TET C85 153 1.443 3.699 -0.730 - 4TET N4 154 1.460 3.553 -0.741 - 4TET C86 155 1.575 3.763 -0.703 - 4TET C87 156 1.324 3.330 -0.461 - 4TET C88 157 1.371 3.242 -0.558 - 4TET H58 158 1.689 3.233 -0.439 - 4TET H59 159 1.604 3.394 -0.278 - 4TET H60 160 1.166 3.725 -0.149 - 4TET H61 161 1.039 3.759 0.039 - 4TET H62 162 1.199 3.837 0.041 - 4TET H63 163 1.110 3.811 0.191 - 4TET H64 164 1.340 3.428 0.092 - 4TET H65 165 1.426 3.313 -0.098 - 4TET H66 166 1.056 3.724 -0.343 - 4TET H67 167 1.024 3.835 -0.553 - 4TET H68 168 1.197 3.843 -0.723 - 4TET H69 169 1.470 3.636 -0.457 - 4TET H70 170 1.401 3.744 -0.821 - 4TET H71 171 1.455 3.497 -0.655 - 4TET H72 172 1.556 3.870 -0.690 - 4TET H73 173 1.655 3.747 -0.776 - 4TET H74 174 1.611 3.720 -0.608 - 4TET H75 175 1.219 3.357 -0.469 - 4TET H76 176 1.309 3.197 -0.635 - 5CAP C89 177 1.973 2.858 1.252 - 5CAP O9 178 1.850 2.799 1.196 - 5CAP H77 179 1.983 2.852 1.360 - 5CAP H78 180 1.992 2.961 1.217 - 5CAP H79 181 2.058 2.797 1.221 - 6CAP C90 182 1.203 3.553 -1.017 - 6CAP C91 183 1.341 3.530 -1.074 - 6CAP C92 184 1.363 3.618 -1.203 - 6CAP C93 185 1.361 3.381 -1.131 - 6CAP O10 186 1.437 3.557 -0.975 - 6CAP C94 187 1.434 3.486 -0.859 - 6CAP O11 188 1.424 3.368 -0.842 - 6CAP H80 189 1.129 3.563 -1.096 - 6CAP H81 190 1.210 3.646 -0.959 - 6CAP H82 191 1.166 3.473 -0.952 - 6CAP H83 192 1.371 3.722 -1.170 - 6CAP H84 193 1.283 3.598 -1.275 - 6CAP H85 194 1.463 3.595 -1.243 - 6CAP H86 195 1.303 3.372 -1.223 - 6CAP H87 196 1.469 3.370 -1.142 - 6CAP H88 197 1.321 3.303 -1.065 - 4.34893 4.34893 4.34893 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94000.0 - 197 - 1TET C1 1 1.633 3.361 0.575 - 1TET O1 2 1.608 3.470 0.625 - 1TET C2 3 1.518 3.274 0.561 - 1TET C3 4 1.388 3.321 0.579 - 1TET C4 5 1.274 3.241 0.575 - 1TET C5 6 1.293 3.098 0.556 - 1TET C6 7 1.179 3.000 0.554 - 1TET C7 8 1.173 2.879 0.627 - 1TET C8 9 1.060 2.791 0.603 - 1TET C9 10 0.962 2.827 0.516 - 1TET O2 11 0.861 2.726 0.492 - 1TET C10 12 0.802 2.721 0.365 - 1TET C11 13 0.968 2.948 0.446 - 1TET C12 14 1.077 3.030 0.463 - 1TET C13 15 1.275 2.838 0.723 - 1TET C14 16 1.322 2.928 0.819 - 1TET C15 17 1.420 2.892 0.908 - 1TET C16 18 1.493 2.770 0.896 - 1TET C17 19 1.449 2.680 0.797 - 1TET C18 20 1.338 2.715 0.710 - 1TET C19 21 1.510 2.542 0.789 - 1TET N1 22 1.576 2.520 0.659 - 1TET C20 23 1.415 2.431 0.809 - 1TET C21 24 1.423 3.046 0.538 - 1TET C22 25 1.534 3.137 0.534 - 1TET H1 26 1.366 3.426 0.591 - 1TET H2 27 1.177 3.290 0.582 - 1TET H3 28 1.050 2.693 0.647 - 1TET H4 29 0.863 2.767 0.287 - 1TET H5 30 0.712 2.783 0.364 - 1TET H6 31 0.773 2.621 0.330 - 1TET H7 32 0.886 2.972 0.378 - 1TET H8 33 1.082 3.123 0.408 - 1TET H9 34 1.276 3.027 0.821 - 1TET H10 35 1.456 2.968 0.977 - 1TET H11 36 1.571 2.755 0.970 - 1TET H12 37 1.298 2.644 0.638 - 1TET H13 38 1.584 2.537 0.869 - 1TET H14 39 1.526 2.549 0.575 - 1TET H15 40 1.471 2.336 0.803 - 1TET H16 41 1.344 2.417 0.727 - 1TET H17 42 1.359 2.441 0.902 - 1TET H18 43 1.431 2.941 0.512 - 1TET H19 44 1.634 3.096 0.527 - 2TET C23 45 1.702 2.465 0.635 - 2TET O3 46 1.778 2.425 0.721 - 2TET C24 47 1.750 2.465 0.499 - 2TET C25 48 1.674 2.523 0.398 - 2TET C26 49 1.728 2.519 0.267 - 2TET C27 50 1.852 2.462 0.230 - 2TET C28 51 1.891 2.450 0.088 - 2TET C29 52 1.897 2.560 -0.008 - 2TET C30 53 1.928 2.535 -0.145 - 2TET C31 54 1.951 2.406 -0.190 - 2TET O4 55 1.975 2.393 -0.328 - 2TET C32 56 1.930 2.277 -0.404 - 2TET C33 57 1.942 2.301 -0.103 - 2TET C34 58 1.921 2.318 0.034 - 2TET C35 59 1.868 2.703 0.030 - 2TET C36 60 1.900 2.749 0.161 - 2TET C37 61 1.860 2.873 0.208 - 2TET C38 62 1.786 2.958 0.125 - 2TET C39 63 1.749 2.916 -0.003 - 2TET C40 64 1.790 2.792 -0.047 - 2TET C41 65 1.664 3.004 -0.089 - 2TET N2 66 1.581 2.933 -0.179 - 2TET C42 67 1.758 3.104 -0.162 - 2TET C43 68 1.923 2.402 0.332 - 2TET C44 69 1.874 2.405 0.462 - 2TET H20 70 1.576 2.562 0.421 - 2TET H21 71 1.672 2.550 0.179 - 2TET H22 72 1.930 2.619 -0.213 - 2TET H23 73 1.822 2.259 -0.404 - 2TET H24 74 1.967 2.182 -0.366 - 2TET H25 75 1.964 2.293 -0.507 - 2TET H26 76 1.957 2.198 -0.134 - 2TET H27 77 1.929 2.237 0.106 - 2TET H28 78 1.957 2.690 0.230 - 2TET H29 79 1.883 2.905 0.308 - 2TET H30 80 1.758 3.055 0.167 - 2TET H31 81 1.757 2.760 -0.146 - 2TET H32 82 1.607 3.061 -0.015 - 2TET H33 83 1.626 2.865 -0.240 - 2TET H34 84 1.845 3.051 -0.202 - 2TET H35 85 1.788 3.168 -0.078 - 2TET H36 86 1.702 3.165 -0.234 - 2TET H37 87 2.016 2.348 0.319 - 2TET H38 88 1.933 2.352 0.535 - 3TET C45 89 1.457 2.979 -0.226 - 3TET O5 90 1.408 3.077 -0.177 - 3TET C46 91 1.400 2.917 -0.349 - 3TET C47 92 1.273 2.945 -0.391 - 3TET C48 93 1.217 2.896 -0.503 - 3TET C49 94 1.278 2.794 -0.576 - 3TET C50 95 1.211 2.729 -0.687 - 3TET C51 96 1.277 2.717 -0.810 - 3TET C52 97 1.215 2.638 -0.910 - 3TET C53 98 1.097 2.577 -0.896 - 3TET O6 99 1.051 2.494 -0.997 - 3TET C54 100 0.911 2.454 -0.995 - 3TET C55 101 1.037 2.581 -0.763 - 3TET C56 102 1.095 2.658 -0.666 - 3TET C57 103 1.405 2.781 -0.844 - 3TET C58 104 1.503 2.705 -0.912 - 3TET C59 105 1.630 2.753 -0.950 - 3TET C60 106 1.649 2.891 -0.934 - 3TET C61 107 1.554 2.974 -0.876 - 3TET C62 108 1.437 2.915 -0.825 - 3TET C63 109 1.584 3.129 -0.870 - 3TET N3 110 1.563 3.183 -0.738 - 3TET C64 111 1.478 3.191 -0.959 - 3TET C65 112 1.410 2.756 -0.534 - 3TET C66 113 1.470 2.823 -0.429 - 3TET H39 114 1.214 3.018 -0.336 - 3TET H40 115 1.119 2.923 -0.541 - 3TET H41 116 1.256 2.622 -1.009 - 3TET H42 117 0.839 2.537 -1.003 - 3TET H43 118 0.890 2.404 -0.900 - 3TET H44 119 0.901 2.375 -1.069 - 3TET H45 120 0.947 2.529 -0.735 - 3TET H46 121 1.043 2.658 -0.571 - 3TET H47 122 1.475 2.602 -0.934 - 3TET H48 123 1.704 2.687 -0.994 - 3TET H49 124 1.737 2.939 -0.974 - 3TET H50 125 1.349 2.963 -0.782 - 3TET H51 126 1.677 3.157 -0.921 - 3TET H52 127 1.478 3.236 -0.722 - 3TET H53 128 1.465 3.157 -1.063 - 3TET H54 129 1.503 3.298 -0.962 - 3TET H55 130 1.382 3.177 -0.909 - 3TET H56 131 1.463 2.680 -0.591 - 3TET H57 132 1.568 2.787 -0.402 - 4TET C67 133 1.664 3.210 -0.648 - 4TET O7 134 1.779 3.180 -0.681 - 4TET C68 135 1.641 3.286 -0.520 - 4TET C69 136 1.740 3.357 -0.446 - 4TET C70 137 1.705 3.422 -0.326 - 4TET C71 138 1.571 3.412 -0.277 - 4TET C72 139 1.534 3.482 -0.152 - 4TET C73 140 1.539 3.620 -0.145 - 4TET C74 141 1.521 3.687 -0.025 - 4TET C75 142 1.490 3.615 0.095 - 4TET O8 143 1.464 3.683 0.211 - 4TET C76 144 1.531 3.640 0.325 - 4TET C77 145 1.481 3.471 0.082 - 4TET C78 146 1.503 3.408 -0.039 - 4TET C79 147 1.562 3.710 -0.259 - 4TET C80 148 1.652 3.817 -0.263 - 4TET C81 149 1.663 3.895 -0.380 - 4TET C82 150 1.590 3.859 -0.496 - 4TET C83 151 1.498 3.756 -0.488 - 4TET C84 152 1.485 3.685 -0.371 - 4TET C85 153 1.409 3.723 -0.611 - 4TET N4 154 1.424 3.581 -0.645 - 4TET C86 155 1.437 3.806 -0.732 - 4TET C87 156 1.479 3.330 -0.340 - 4TET C88 157 1.507 3.272 -0.460 - 4TET H58 158 1.839 3.368 -0.488 - 4TET H59 159 1.772 3.499 -0.288 - 4TET H60 160 1.514 3.796 -0.025 - 4TET H61 161 1.528 3.721 0.399 - 4TET H62 162 1.637 3.622 0.305 - 4TET H63 163 1.480 3.554 0.370 - 4TET H64 164 1.459 3.415 0.172 - 4TET H65 165 1.499 3.299 -0.032 - 4TET H66 166 1.722 3.841 -0.182 - 4TET H67 167 1.732 3.979 -0.378 - 4TET H68 168 1.616 3.907 -0.589 - 4TET H69 169 1.413 3.603 -0.367 - 4TET H70 170 1.305 3.742 -0.584 - 4TET H71 171 1.516 3.536 -0.638 - 4TET H72 172 1.524 3.771 -0.788 - 4TET H73 173 1.455 3.912 -0.717 - 4TET H74 174 1.346 3.791 -0.790 - 4TET H75 175 1.377 3.322 -0.305 - 4TET H76 176 1.431 3.219 -0.518 - 5CAP C89 177 1.855 3.414 0.514 - 5CAP O9 178 1.749 3.315 0.523 - 5CAP H77 179 1.948 3.366 0.482 - 5CAP H78 180 1.872 3.461 0.611 - 5CAP H79 181 1.834 3.496 0.446 - 6CAP C90 182 1.066 3.385 -0.753 - 6CAP C91 183 1.088 3.446 -0.616 - 6CAP C92 184 1.108 3.326 -0.518 - 6CAP C93 185 0.958 3.519 -0.575 - 6CAP O10 186 1.200 3.540 -0.607 - 6CAP C94 187 1.320 3.495 -0.646 - 6CAP O11 188 1.348 3.387 -0.703 - 6CAP H80 189 1.133 3.301 -0.771 - 6CAP H81 190 1.079 3.455 -0.836 - 6CAP H82 191 0.968 3.339 -0.767 - 6CAP H83 192 1.118 3.363 -0.416 - 6CAP H84 193 1.193 3.265 -0.549 - 6CAP H85 194 1.015 3.270 -0.524 - 6CAP H86 195 0.957 3.615 -0.628 - 6CAP H87 196 0.871 3.463 -0.606 - 6CAP H88 197 0.959 3.541 -0.467 - 4.33201 4.33201 4.33201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96000.0 - 197 - 1TET C1 1 1.616 2.163 0.191 - 1TET O1 2 1.720 2.178 0.253 - 1TET C2 3 1.490 2.174 0.266 - 1TET C3 4 1.485 2.239 0.391 - 1TET C4 5 1.361 2.260 0.452 - 1TET C5 6 1.243 2.227 0.389 - 1TET C6 7 1.120 2.250 0.465 - 1TET C7 8 1.053 2.375 0.458 - 1TET C8 9 0.933 2.383 0.531 - 1TET C9 10 0.881 2.276 0.607 - 1TET O2 11 0.762 2.298 0.681 - 1TET C10 12 0.692 2.184 0.733 - 1TET C11 13 0.951 2.150 0.612 - 1TET C12 14 1.064 2.138 0.534 - 1TET C13 15 1.098 2.494 0.391 - 1TET C14 16 1.128 2.496 0.255 - 1TET C15 17 1.173 2.611 0.189 - 1TET C16 18 1.182 2.731 0.253 - 1TET C17 19 1.143 2.737 0.390 - 1TET C18 20 1.104 2.621 0.459 - 1TET C19 21 1.154 2.872 0.461 - 1TET N1 22 1.291 2.885 0.496 - 1TET C20 23 1.078 2.876 0.599 - 1TET C21 24 1.243 2.161 0.267 - 1TET C22 25 1.370 2.133 0.202 - 1TET H1 26 1.572 2.272 0.446 - 1TET H2 27 1.357 2.296 0.555 - 1TET H3 28 0.867 2.470 0.528 - 1TET H4 29 0.605 2.217 0.790 - 1TET H5 30 0.751 2.133 0.809 - 1TET H6 31 0.654 2.115 0.656 - 1TET H7 32 0.919 2.061 0.665 - 1TET H8 33 1.109 2.040 0.529 - 1TET H9 34 1.136 2.403 0.200 - 1TET H10 35 1.195 2.599 0.083 - 1TET H11 36 1.213 2.817 0.194 - 1TET H12 37 1.079 2.623 0.564 - 1TET H13 38 1.112 2.945 0.391 - 1TET H14 39 1.336 2.810 0.547 - 1TET H15 40 1.091 2.976 0.640 - 1TET H16 41 1.119 2.802 0.669 - 1TET H17 42 0.973 2.853 0.577 - 1TET H18 43 1.153 2.136 0.213 - 1TET H19 44 1.370 2.076 0.110 - 2TET C23 45 1.363 3.001 0.476 - 2TET O3 46 1.306 3.092 0.419 - 2TET C24 47 1.504 3.014 0.520 - 2TET C25 48 1.565 2.911 0.594 - 2TET C26 49 1.695 2.912 0.624 - 2TET C27 50 1.777 3.024 0.600 - 2TET C28 51 1.914 3.021 0.648 - 2TET C29 52 2.025 3.078 0.581 - 2TET C30 53 2.149 3.074 0.645 - 2TET C31 54 2.167 3.026 0.774 - 2TET O4 55 2.290 3.025 0.829 - 2TET C32 56 2.335 3.158 0.865 - 2TET C33 57 2.056 2.977 0.842 - 2TET C34 58 1.929 2.967 0.780 - 2TET C35 59 2.025 3.126 0.441 - 2TET C36 60 2.072 3.253 0.400 - 2TET C37 61 2.058 3.294 0.265 - 2TET C38 62 1.992 3.206 0.172 - 2TET C39 63 1.942 3.080 0.212 - 2TET C40 64 1.962 3.042 0.349 - 2TET C41 65 1.879 2.994 0.109 - 2TET N2 66 1.738 3.030 0.096 - 2TET C42 67 1.898 2.843 0.140 - 2TET C43 68 1.718 3.134 0.535 - 2TET C44 69 1.581 3.129 0.490 - 2TET H20 70 1.511 2.821 0.625 - 2TET H21 71 1.747 2.829 0.673 - 2TET H22 72 2.232 3.105 0.584 - 2TET H23 73 2.325 3.223 0.777 - 2TET H24 74 2.441 3.152 0.894 - 2TET H25 75 2.279 3.203 0.948 - 2TET H26 76 2.063 2.929 0.940 - 2TET H27 77 1.850 2.913 0.831 - 2TET H28 78 2.119 3.316 0.474 - 2TET H29 79 2.092 3.386 0.219 - 2TET H30 80 1.977 3.231 0.067 - 2TET H31 81 1.915 2.952 0.388 - 2TET H32 82 1.939 3.014 0.019 - 2TET H33 83 1.695 3.090 0.167 - 2TET H34 84 2.001 2.821 0.167 - 2TET H35 85 1.859 2.770 0.069 - 2TET H36 86 1.844 2.823 0.234 - 2TET H37 87 1.770 3.228 0.524 - 2TET H38 88 1.541 3.217 0.438 - 3TET C45 89 1.658 3.005 -0.011 - 3TET O5 90 1.711 2.931 -0.098 - 3TET C46 91 1.524 3.061 -0.022 - 3TET C47 92 1.444 3.059 -0.140 - 3TET C48 93 1.319 3.120 -0.153 - 3TET C49 94 1.269 3.193 -0.040 - 3TET C50 95 1.138 3.264 -0.052 - 3TET C51 96 1.024 3.213 -0.120 - 3TET C52 97 0.908 3.286 -0.126 - 3TET C53 98 0.893 3.401 -0.056 - 3TET O6 99 0.772 3.462 -0.063 - 3TET C54 100 0.747 3.559 0.036 - 3TET C55 101 1.009 3.453 0.012 - 3TET C56 102 1.125 3.386 0.016 - 3TET C57 103 1.022 3.086 -0.189 - 3TET C58 104 1.058 2.972 -0.121 - 3TET C59 105 1.069 2.854 -0.193 - 3TET C60 106 1.042 2.841 -0.326 - 3TET C61 107 0.994 2.958 -0.393 - 3TET C62 108 0.995 3.079 -0.326 - 3TET C63 109 0.940 2.940 -0.535 - 3TET N3 110 1.029 3.021 -0.623 - 3TET C64 111 0.793 2.986 -0.547 - 3TET C65 112 1.341 3.193 0.075 - 3TET C66 113 1.465 3.128 0.088 - 3TET H39 114 1.489 3.012 -0.227 - 3TET H40 115 1.271 3.116 -0.251 - 3TET H41 116 0.826 3.260 -0.192 - 3TET H42 117 0.800 3.651 0.013 - 3TET H43 118 0.770 3.514 0.133 - 3TET H44 119 0.639 3.578 0.041 - 3TET H45 120 1.002 3.553 0.054 - 3TET H46 121 1.209 3.431 0.069 - 3TET H47 122 1.085 2.978 -0.016 - 3TET H48 123 1.095 2.767 -0.133 - 3TET H49 124 1.046 2.745 -0.374 - 3TET H50 125 0.955 3.169 -0.373 - 3TET H51 126 0.942 2.832 -0.556 - 3TET H52 127 1.053 3.115 -0.591 - 3TET H53 128 0.750 2.944 -0.638 - 3TET H54 129 0.780 3.095 -0.548 - 3TET H55 130 0.742 2.941 -0.462 - 3TET H56 131 1.309 3.252 0.159 - 3TET H57 132 1.514 3.147 0.183 - 4TET C67 133 1.018 3.009 -0.759 - 4TET O7 134 0.951 2.920 -0.811 - 4TET C68 135 1.103 3.095 -0.841 - 4TET C69 136 1.191 3.193 -0.792 - 4TET C70 137 1.242 3.290 -0.868 - 4TET C71 138 1.227 3.289 -1.006 - 4TET C72 139 1.288 3.386 -1.099 - 4TET C73 140 1.424 3.422 -1.086 - 4TET C74 141 1.472 3.524 -1.171 - 4TET C75 142 1.391 3.593 -1.269 - 4TET O8 143 1.439 3.682 -1.359 - 4TET C76 144 1.540 3.770 -1.322 - 4TET C77 145 1.258 3.544 -1.278 - 4TET C78 146 1.213 3.445 -1.198 - 4TET C79 147 1.524 3.360 -0.987 - 4TET C80 148 1.536 3.217 -0.981 - 4TET C81 149 1.630 3.156 -0.891 - 4TET C82 150 1.707 3.238 -0.805 - 4TET C83 151 1.699 3.379 -0.820 - 4TET C84 152 1.603 3.441 -0.901 - 4TET C85 153 1.786 3.469 -0.734 - 4TET N4 154 1.919 3.433 -0.772 - 4TET C86 155 1.768 3.437 -0.589 - 4TET C87 156 1.153 3.183 -1.063 - 4TET C88 157 1.093 3.086 -0.980 - 4TET H58 158 1.216 3.193 -0.686 - 4TET H59 159 1.299 3.367 -0.817 - 4TET H60 160 1.579 3.537 -1.163 - 4TET H61 161 1.548 3.847 -1.399 - 4TET H62 162 1.634 3.715 -1.315 - 4TET H63 163 1.524 3.817 -1.224 - 4TET H64 164 1.189 3.583 -1.351 - 4TET H65 165 1.108 3.424 -1.215 - 4TET H66 166 1.474 3.147 -1.038 - 4TET H67 167 1.640 3.048 -0.889 - 4TET H68 168 1.766 3.187 -0.730 - 4TET H69 169 1.592 3.548 -0.911 - 4TET H70 170 1.771 3.576 -0.754 - 4TET H71 171 1.924 3.351 -0.833 - 4TET H72 172 1.803 3.336 -0.564 - 4TET H73 173 1.659 3.442 -0.576 - 4TET H74 174 1.818 3.507 -0.522 - 4TET H75 175 1.136 3.173 -1.170 - 4TET H76 176 1.034 3.004 -1.021 - 5CAP C89 177 1.741 2.151 -0.010 - 5CAP O9 178 1.616 2.143 0.055 - 5CAP H77 179 1.801 2.237 0.021 - 5CAP H78 180 1.731 2.159 -0.119 - 5CAP H79 181 1.801 2.062 0.011 - 6CAP C90 182 2.206 3.670 -1.010 - 6CAP C91 183 2.239 3.545 -0.927 - 6CAP C92 184 2.309 3.590 -0.802 - 6CAP C93 185 2.324 3.455 -1.009 - 6CAP O10 186 2.121 3.463 -0.885 - 6CAP C94 187 2.019 3.516 -0.808 - 6CAP O11 188 2.014 3.630 -0.760 - 6CAP H80 189 2.177 3.639 -1.110 - 6CAP H81 190 2.293 3.735 -1.022 - 6CAP H82 191 2.128 3.726 -0.958 - 6CAP H83 192 2.316 3.508 -0.730 - 6CAP H84 193 2.252 3.671 -0.756 - 6CAP H85 194 2.408 3.627 -0.827 - 6CAP H86 195 2.393 3.503 -1.079 - 6CAP H87 196 2.378 3.384 -0.946 - 6CAP H88 197 2.268 3.389 -1.076 - 4.33017 4.33017 4.33017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106000.0 - 197 - 1TET C1 1 2.553 3.089 1.032 - 1TET O1 2 2.593 3.204 1.043 - 1TET C2 3 2.411 3.074 1.015 - 1TET C3 4 2.325 3.190 1.001 - 1TET C4 5 2.184 3.167 0.986 - 1TET C5 6 2.122 3.044 0.969 - 1TET C6 7 1.978 3.034 0.954 - 1TET C7 8 1.915 2.944 0.862 - 1TET C8 9 1.774 2.948 0.849 - 1TET C9 10 1.685 3.030 0.916 - 1TET O2 11 1.553 3.018 0.892 - 1TET C10 12 1.465 3.097 0.987 - 1TET C11 13 1.756 3.125 1.001 - 1TET C12 14 1.893 3.125 1.020 - 1TET C13 15 1.985 2.855 0.765 - 1TET C14 16 2.090 2.901 0.692 - 1TET C15 17 2.157 2.812 0.606 - 1TET C16 18 2.118 2.680 0.583 - 1TET C17 19 2.008 2.632 0.659 - 1TET C18 20 1.941 2.721 0.751 - 1TET C19 21 1.974 2.484 0.651 - 1TET N1 22 1.844 2.467 0.586 - 1TET C20 23 1.956 2.423 0.792 - 1TET C21 24 2.207 2.933 0.980 - 1TET C22 25 2.346 2.948 0.997 - 1TET H1 26 2.373 3.287 1.007 - 1TET H2 27 2.127 3.258 0.975 - 1TET H3 28 1.740 2.869 0.784 - 1TET H4 29 1.488 3.203 0.984 - 1TET H5 30 1.483 3.065 1.090 - 1TET H6 31 1.360 3.084 0.958 - 1TET H7 32 1.699 3.192 1.065 - 1TET H8 33 1.935 3.197 1.089 - 1TET H9 34 2.121 3.005 0.704 - 1TET H10 35 2.247 2.850 0.558 - 1TET H11 36 2.172 2.615 0.515 - 1TET H12 37 1.860 2.683 0.812 - 1TET H13 38 2.054 2.429 0.598 - 1TET H14 39 1.783 2.548 0.577 - 1TET H15 40 1.868 2.460 0.848 - 1TET H16 41 2.041 2.452 0.854 - 1TET H17 42 1.955 2.314 0.790 - 1TET H18 43 2.162 2.836 0.959 - 1TET H19 44 2.407 2.859 1.005 - 2TET C23 45 1.789 2.346 0.543 - 2TET O3 46 1.844 2.239 0.562 - 2TET C24 47 1.656 2.347 0.479 - 2TET C25 48 1.588 2.232 0.436 - 2TET C26 49 1.465 2.234 0.385 - 2TET C27 50 1.400 2.359 0.369 - 2TET C28 51 1.274 2.373 0.305 - 2TET C29 52 1.239 2.451 0.193 - 2TET C30 53 1.108 2.458 0.146 - 2TET C31 54 1.004 2.392 0.210 - 2TET O4 55 0.878 2.403 0.157 - 2TET C32 56 0.771 2.388 0.247 - 2TET C33 57 1.036 2.303 0.308 - 2TET C34 58 1.167 2.298 0.355 - 2TET C35 59 1.332 2.534 0.105 - 2TET C36 60 1.455 2.476 0.079 - 2TET C37 61 1.551 2.543 -0.000 - 2TET C38 62 1.520 2.666 -0.058 - 2TET C39 63 1.393 2.727 -0.028 - 2TET C40 64 1.300 2.656 0.054 - 2TET C41 65 1.366 2.863 -0.084 - 2TET N2 66 1.359 2.863 -0.228 - 2TET C42 67 1.467 2.970 -0.038 - 2TET C43 68 1.465 2.475 0.415 - 2TET C44 69 1.592 2.471 0.458 - 2TET H20 70 1.638 2.137 0.445 - 2TET H21 71 1.411 2.147 0.350 - 2TET H22 72 1.084 2.513 0.056 - 2TET H23 73 0.794 2.430 0.345 - 2TET H24 74 0.755 2.279 0.258 - 2TET H25 75 0.678 2.434 0.213 - 2TET H26 76 0.956 2.248 0.357 - 2TET H27 77 1.188 2.232 0.438 - 2TET H28 78 1.477 2.377 0.118 - 2TET H29 79 1.653 2.509 -0.013 - 2TET H30 80 1.594 2.721 -0.115 - 2TET H31 81 1.204 2.701 0.078 - 2TET H32 82 1.270 2.897 -0.045 - 2TET H33 83 1.436 2.820 -0.278 - 2TET H34 84 1.471 2.956 0.069 - 2TET H35 85 1.434 3.069 -0.072 - 2TET H36 86 1.560 2.952 -0.092 - 2TET H37 87 1.411 2.567 0.399 - 2TET H38 88 1.645 2.564 0.473 - 3TET C45 89 1.256 2.909 -0.310 - 3TET O5 90 1.163 2.958 -0.253 - 3TET C46 91 1.255 2.894 -0.460 - 3TET C47 92 1.360 2.830 -0.529 - 3TET C48 93 1.357 2.821 -0.668 - 3TET C49 94 1.252 2.871 -0.746 - 3TET C50 95 1.247 2.841 -0.891 - 3TET C51 96 1.369 2.844 -0.973 - 3TET C52 97 1.360 2.804 -1.107 - 3TET C53 98 1.241 2.764 -1.164 - 3TET O6 99 1.240 2.737 -1.299 - 3TET C54 100 1.123 2.766 -1.374 - 3TET C55 101 1.124 2.766 -1.082 - 3TET C56 102 1.127 2.803 -0.952 - 3TET C57 103 1.507 2.887 -0.925 - 3TET C58 104 1.616 2.796 -0.926 - 3TET C59 105 1.748 2.845 -0.902 - 3TET C60 106 1.768 2.973 -0.856 - 3TET C61 107 1.658 3.064 -0.831 - 3TET C62 108 1.529 3.013 -0.875 - 3TET C63 109 1.677 3.201 -0.770 - 3TET N3 110 1.546 3.249 -0.718 - 3TET C64 111 1.712 3.310 -0.875 - 3TET C65 112 1.154 2.933 -0.678 - 3TET C66 113 1.151 2.948 -0.538 - 3TET H39 114 1.447 2.796 -0.474 - 3TET H40 115 1.440 2.769 -0.716 - 3TET H41 116 1.448 2.808 -1.170 - 3TET H42 117 1.138 2.752 -1.482 - 3TET H43 118 1.101 2.873 -1.363 - 3TET H44 119 1.045 2.702 -1.333 - 3TET H45 120 1.028 2.731 -1.120 - 3TET H46 121 1.032 2.785 -0.900 - 3TET H47 122 1.607 2.695 -0.967 - 3TET H48 123 1.834 2.781 -0.914 - 3TET H49 124 1.869 3.007 -0.831 - 3TET H50 125 1.446 3.083 -0.867 - 3TET H51 126 1.751 3.196 -0.688 - 3TET H52 127 1.499 3.326 -0.766 - 3TET H53 128 1.719 3.406 -0.822 - 3TET H54 129 1.643 3.305 -0.959 - 3TET H55 130 1.814 3.283 -0.906 - 3TET H56 131 1.074 2.974 -0.739 - 3TET H57 132 1.068 2.993 -0.484 - 4TET C67 133 1.497 3.210 -0.596 - 4TET O7 134 1.568 3.149 -0.518 - 4TET C68 135 1.365 3.251 -0.549 - 4TET C69 136 1.334 3.254 -0.410 - 4TET C70 137 1.204 3.295 -0.364 - 4TET C71 138 1.114 3.342 -0.455 - 4TET C72 139 0.977 3.380 -0.407 - 4TET C73 140 0.907 3.500 -0.449 - 4TET C74 141 0.776 3.518 -0.413 - 4TET C75 142 0.711 3.423 -0.336 - 4TET O8 143 0.584 3.430 -0.291 - 4TET C76 144 0.502 3.549 -0.331 - 4TET C77 145 0.775 3.307 -0.299 - 4TET C78 146 0.913 3.286 -0.330 - 4TET C79 147 0.972 3.607 -0.526 - 4TET C80 148 0.896 3.691 -0.615 - 4TET C81 149 0.951 3.798 -0.685 - 4TET C82 150 1.086 3.822 -0.670 - 4TET C83 151 1.162 3.756 -0.574 - 4TET C84 152 1.103 3.647 -0.504 - 4TET C85 153 1.311 3.789 -0.559 - 4TET N4 154 1.388 3.674 -0.610 - 4TET C86 155 1.353 3.809 -0.415 - 4TET C87 156 1.141 3.342 -0.593 - 4TET C88 157 1.264 3.292 -0.642 - 4TET H58 158 1.406 3.209 -0.343 - 4TET H59 159 1.195 3.301 -0.256 - 4TET H60 160 0.728 3.612 -0.439 - 4TET H61 161 0.395 3.524 -0.319 - 4TET H62 162 0.522 3.568 -0.437 - 4TET H63 163 0.526 3.631 -0.264 - 4TET H64 164 0.711 3.231 -0.255 - 4TET H65 165 0.973 3.199 -0.305 - 4TET H66 166 0.794 3.668 -0.642 - 4TET H67 167 0.899 3.856 -0.761 - 4TET H68 168 1.129 3.908 -0.720 - 4TET H69 169 1.158 3.598 -0.424 - 4TET H70 170 1.328 3.883 -0.612 - 4TET H71 171 1.406 3.593 -0.550 - 4TET H72 172 1.335 3.719 -0.355 - 4TET H73 173 1.298 3.890 -0.365 - 4TET H74 174 1.454 3.848 -0.424 - 4TET H75 175 1.063 3.371 -0.662 - 4TET H76 176 1.284 3.307 -0.748 - 5CAP C89 177 2.774 2.993 1.044 - 5CAP O9 178 2.629 2.975 1.040 - 5CAP H77 179 2.798 3.074 1.113 - 5CAP H78 180 2.794 3.023 0.940 - 5CAP H79 181 2.829 2.902 1.065 - 6CAP C90 182 1.502 3.658 -1.036 - 6CAP C91 183 1.365 3.699 -0.983 - 6CAP C92 184 1.264 3.584 -1.012 - 6CAP C93 185 1.319 3.822 -1.063 - 6CAP O10 186 1.369 3.736 -0.840 - 6CAP C94 187 1.387 3.640 -0.742 - 6CAP O11 188 1.434 3.530 -0.760 - 6CAP H80 189 1.518 3.564 -0.982 - 6CAP H81 190 1.586 3.724 -1.012 - 6CAP H82 191 1.494 3.650 -1.145 - 6CAP H83 192 1.246 3.581 -1.119 - 6CAP H84 193 1.168 3.607 -0.965 - 6CAP H85 194 1.293 3.486 -0.973 - 6CAP H86 195 1.295 3.795 -1.166 - 6CAP H87 196 1.222 3.858 -1.027 - 6CAP H88 197 1.397 3.898 -1.054 - 4.33424 4.33424 4.33424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114000.0 - 197 - 1TET C1 1 2.090 3.181 0.568 - 1TET O1 2 2.199 3.237 0.589 - 1TET C2 3 1.973 3.271 0.557 - 1TET C3 4 1.976 3.411 0.576 - 1TET C4 5 1.855 3.485 0.567 - 1TET C5 6 1.732 3.424 0.545 - 1TET C6 7 1.614 3.509 0.548 - 1TET C7 8 1.511 3.496 0.445 - 1TET C8 9 1.401 3.590 0.452 - 1TET C9 10 1.383 3.683 0.559 - 1TET O2 11 1.271 3.754 0.560 - 1TET C10 12 1.221 3.825 0.679 - 1TET C11 13 1.483 3.694 0.655 - 1TET C12 14 1.593 3.610 0.653 - 1TET C13 15 1.526 3.405 0.330 - 1TET C14 16 1.636 3.423 0.245 - 1TET C15 17 1.656 3.339 0.130 - 1TET C16 18 1.567 3.235 0.109 - 1TET C17 19 1.462 3.214 0.200 - 1TET C18 20 1.438 3.301 0.307 - 1TET C19 21 1.358 3.111 0.167 - 1TET N1 22 1.424 2.988 0.137 - 1TET C20 23 1.267 3.149 0.047 - 1TET C21 24 1.726 3.283 0.526 - 1TET C22 25 1.847 3.211 0.528 - 1TET H1 26 2.066 3.463 0.608 - 1TET H2 27 1.857 3.592 0.583 - 1TET H3 28 1.328 3.592 0.371 - 1TET H4 29 1.285 3.910 0.703 - 1TET H5 30 1.216 3.759 0.765 - 1TET H6 31 1.119 3.853 0.654 - 1TET H7 32 1.472 3.757 0.742 - 1TET H8 33 1.669 3.617 0.731 - 1TET H9 34 1.714 3.497 0.262 - 1TET H10 35 1.733 3.352 0.054 - 1TET H11 36 1.593 3.168 0.028 - 1TET H12 37 1.343 3.292 0.360 - 1TET H13 38 1.296 3.107 0.256 - 1TET H14 39 1.450 2.969 0.039 - 1TET H15 40 1.230 3.253 0.052 - 1TET H16 41 1.181 3.082 0.048 - 1TET H17 42 1.318 3.136 -0.049 - 1TET H18 43 1.634 3.228 0.506 - 1TET H19 44 1.837 3.103 0.512 - 2TET C23 45 1.423 2.876 0.211 - 2TET O3 46 1.369 2.880 0.320 - 2TET C24 47 1.488 2.755 0.162 - 2TET C25 48 1.565 2.754 0.043 - 2TET C26 49 1.624 2.641 -0.001 - 2TET C27 50 1.623 2.519 0.072 - 2TET C28 51 1.696 2.394 0.033 - 2TET C29 52 1.839 2.398 0.019 - 2TET C30 53 1.899 2.280 -0.028 - 2TET C31 54 1.824 2.164 -0.047 - 2TET O4 55 1.903 2.060 -0.085 - 2TET C32 56 1.848 1.925 -0.089 - 2TET C33 57 1.688 2.158 -0.037 - 2TET C34 58 1.621 2.276 0.006 - 2TET C35 59 1.926 2.527 0.036 - 2TET C36 60 1.914 2.619 0.144 - 2TET C37 61 1.993 2.735 0.144 - 2TET C38 62 2.086 2.751 0.047 - 2TET C39 63 2.105 2.664 -0.060 - 2TET C40 64 2.016 2.555 -0.071 - 2TET C41 65 2.196 2.704 -0.177 - 2TET N2 66 2.119 2.711 -0.303 - 2TET C42 67 2.301 2.599 -0.188 - 2TET C43 68 1.554 2.522 0.193 - 2TET C44 69 1.489 2.636 0.233 - 2TET H20 70 1.566 2.840 -0.023 - 2TET H21 71 1.680 2.636 -0.094 - 2TET H22 72 2.005 2.276 -0.045 - 2TET H23 73 1.929 1.854 -0.068 - 2TET H24 74 1.819 1.913 -0.194 - 2TET H25 75 1.766 1.900 -0.021 - 2TET H26 76 1.626 2.073 -0.062 - 2TET H27 77 1.513 2.280 0.008 - 2TET H28 78 1.839 2.603 0.221 - 2TET H29 79 1.993 2.798 0.233 - 2TET H30 80 2.145 2.840 0.061 - 2TET H31 81 2.028 2.489 -0.156 - 2TET H32 82 2.247 2.797 -0.148 - 2TET H33 83 2.063 2.630 -0.327 - 2TET H34 84 2.368 2.621 -0.272 - 2TET H35 85 2.253 2.503 -0.211 - 2TET H36 86 2.367 2.589 -0.103 - 2TET H37 87 1.560 2.427 0.245 - 2TET H38 88 1.429 2.621 0.322 - 3TET C45 89 2.086 2.834 -0.371 - 3TET O5 90 2.123 2.940 -0.315 - 3TET C46 91 2.003 2.832 -0.495 - 3TET C47 92 1.956 2.714 -0.544 - 3TET C48 93 1.884 2.708 -0.658 - 3TET C49 94 1.850 2.825 -0.728 - 3TET C50 95 1.754 2.824 -0.840 - 3TET C51 96 1.651 2.924 -0.855 - 3TET C52 97 1.572 2.925 -0.974 - 3TET C53 98 1.596 2.834 -1.083 - 3TET O6 99 1.533 2.827 -1.210 - 3TET C54 100 1.425 2.921 -1.224 - 3TET C55 101 1.700 2.736 -1.065 - 3TET C56 102 1.774 2.720 -0.943 - 3TET C57 103 1.608 3.017 -0.747 - 3TET C58 104 1.581 3.157 -0.778 - 3TET C59 105 1.527 3.241 -0.691 - 3TET C60 106 1.504 3.197 -0.562 - 3TET C61 107 1.537 3.066 -0.524 - 3TET C62 108 1.586 2.973 -0.620 - 3TET C63 109 1.515 3.020 -0.381 - 3TET N3 110 1.372 3.021 -0.350 - 3TET C64 111 1.584 3.120 -0.296 - 3TET C65 112 1.902 2.945 -0.684 - 3TET C66 113 1.974 2.951 -0.566 - 3TET H39 114 1.983 2.623 -0.490 - 3TET H40 115 1.851 2.609 -0.689 - 3TET H41 116 1.487 2.992 -0.975 - 3TET H42 117 1.399 2.914 -1.330 - 3TET H43 118 1.453 3.025 -1.204 - 3TET H44 119 1.334 2.905 -1.166 - 3TET H45 120 1.732 2.673 -1.147 - 3TET H46 121 1.852 2.649 -0.918 - 3TET H47 122 1.599 3.205 -0.874 - 3TET H48 123 1.509 3.342 -0.727 - 3TET H49 124 1.452 3.274 -0.504 - 3TET H50 125 1.603 2.870 -0.590 - 3TET H51 126 1.560 2.921 -0.365 - 3TET H52 127 1.326 3.111 -0.362 - 3TET H53 128 1.685 3.143 -0.331 - 3TET H54 129 1.584 3.074 -0.197 - 3TET H55 130 1.524 3.211 -0.298 - 3TET H56 131 1.876 3.034 -0.743 - 3TET H57 132 2.010 3.047 -0.531 - 4TET C67 133 1.306 2.937 -0.268 - 4TET O7 134 1.381 2.873 -0.193 - 4TET C68 135 1.157 2.932 -0.259 - 4TET C69 136 1.101 2.884 -0.148 - 4TET C70 137 0.962 2.877 -0.138 - 4TET C71 138 0.873 2.920 -0.241 - 4TET C72 139 0.728 2.920 -0.216 - 4TET C73 140 0.630 3.018 -0.250 - 4TET C74 141 0.490 2.997 -0.227 - 4TET C75 142 0.443 2.886 -0.159 - 4TET O8 143 0.307 2.883 -0.125 - 4TET C76 144 0.263 2.808 -0.018 - 4TET C77 145 0.541 2.788 -0.121 - 4TET C78 146 0.676 2.804 -0.151 - 4TET C79 147 0.672 3.143 -0.314 - 4TET C80 148 0.617 3.177 -0.438 - 4TET C81 149 0.663 3.290 -0.505 - 4TET C82 150 0.772 3.369 -0.449 - 4TET C83 151 0.830 3.335 -0.327 - 4TET C84 152 0.777 3.219 -0.263 - 4TET C85 153 0.940 3.420 -0.261 - 4TET N4 154 1.056 3.336 -0.290 - 4TET C86 155 0.915 3.466 -0.119 - 4TET C87 156 0.938 2.977 -0.352 - 4TET C88 157 1.076 2.980 -0.358 - 4TET H58 158 1.168 2.850 -0.070 - 4TET H59 159 0.918 2.845 -0.044 - 4TET H60 160 0.415 3.072 -0.246 - 4TET H61 161 0.248 2.708 -0.061 - 4TET H62 162 0.164 2.841 0.014 - 4TET H63 163 0.328 2.800 0.070 - 4TET H64 164 0.518 2.692 -0.078 - 4TET H65 165 0.746 2.720 -0.141 - 4TET H66 166 0.532 3.127 -0.484 - 4TET H67 167 0.606 3.322 -0.592 - 4TET H68 168 0.799 3.460 -0.501 - 4TET H69 169 0.820 3.192 -0.167 - 4TET H70 170 0.945 3.509 -0.324 - 4TET H71 171 1.049 3.235 -0.304 - 4TET H72 172 0.912 3.378 -0.054 - 4TET H73 173 0.819 3.517 -0.106 - 4TET H74 174 0.987 3.541 -0.083 - 4TET H75 175 0.886 3.020 -0.437 - 4TET H76 176 1.132 3.013 -0.445 - 5CAP C89 177 2.186 2.958 0.567 - 5CAP O9 178 2.068 3.047 0.558 - 5CAP H77 179 2.263 2.997 0.499 - 5CAP H78 180 2.164 2.856 0.538 - 5CAP H79 181 2.230 2.955 0.667 - 6CAP C90 182 1.396 3.481 -0.074 - 6CAP C91 183 1.345 3.543 -0.208 - 6CAP C92 184 1.441 3.522 -0.323 - 6CAP C93 185 1.334 3.697 -0.185 - 6CAP O10 186 1.211 3.506 -0.234 - 6CAP C94 187 1.183 3.379 -0.270 - 6CAP O11 188 1.264 3.287 -0.277 - 6CAP H80 189 1.314 3.480 -0.003 - 6CAP H81 190 1.482 3.532 -0.030 - 6CAP H82 191 1.414 3.373 -0.076 - 6CAP H83 192 1.395 3.551 -0.418 - 6CAP H84 193 1.477 3.419 -0.334 - 6CAP H85 194 1.531 3.582 -0.309 - 6CAP H86 195 1.262 3.723 -0.106 - 6CAP H87 196 1.434 3.734 -0.158 - 6CAP H88 197 1.309 3.763 -0.269 - 4.34129 4.34129 4.34129 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116000.0 - 197 - 1TET C1 1 1.419 3.188 1.074 - 1TET O1 2 1.320 3.116 1.077 - 1TET C2 3 1.446 3.249 0.942 - 1TET C3 4 1.555 3.329 0.918 - 1TET C4 5 1.575 3.380 0.791 - 1TET C5 6 1.488 3.358 0.678 - 1TET C6 7 1.519 3.408 0.539 - 1TET C7 8 1.647 3.410 0.478 - 1TET C8 9 1.667 3.447 0.348 - 1TET C9 10 1.558 3.500 0.271 - 1TET O2 11 1.563 3.541 0.142 - 1TET C10 12 1.687 3.542 0.076 - 1TET C11 13 1.431 3.496 0.332 - 1TET C12 14 1.411 3.453 0.462 - 1TET C13 15 1.769 3.365 0.551 - 1TET C14 16 1.873 3.456 0.579 - 1TET C15 17 1.979 3.414 0.660 - 1TET C16 18 1.980 3.286 0.703 - 1TET C17 19 1.885 3.188 0.672 - 1TET C18 20 1.784 3.228 0.584 - 1TET C19 21 1.885 3.045 0.726 - 1TET N1 22 1.925 2.958 0.613 - 1TET C20 23 1.753 2.998 0.777 - 1TET C21 24 1.389 3.269 0.699 - 1TET C22 25 1.362 3.215 0.828 - 1TET H1 26 1.622 3.357 1.000 - 1TET H2 27 1.659 3.447 0.773 - 1TET H3 28 1.767 3.440 0.307 - 1TET H4 29 1.760 3.610 0.122 - 1TET H5 30 1.663 3.573 -0.027 - 1TET H6 31 1.730 3.442 0.072 - 1TET H7 32 1.343 3.537 0.283 - 1TET H8 33 1.308 3.459 0.498 - 1TET H9 34 1.878 3.559 0.544 - 1TET H10 35 2.069 3.472 0.677 - 1TET H11 36 2.061 3.253 0.768 - 1TET H12 37 1.701 3.162 0.558 - 1TET H13 38 1.951 3.043 0.813 - 1TET H14 39 1.862 2.944 0.535 - 1TET H15 40 1.767 2.899 0.819 - 1TET H16 41 1.676 2.995 0.700 - 1TET H17 42 1.715 3.062 0.857 - 1TET H18 43 1.325 3.235 0.618 - 1TET H19 44 1.279 3.147 0.836 - 2TET C23 45 2.056 2.915 0.593 - 2TET O3 46 2.133 2.915 0.688 - 2TET C24 47 2.088 2.835 0.469 - 2TET C25 48 2.224 2.801 0.435 - 2TET C26 49 2.251 2.735 0.320 - 2TET C27 50 2.153 2.689 0.233 - 2TET C28 51 2.177 2.609 0.112 - 2TET C29 52 2.108 2.617 -0.012 - 2TET C30 53 2.140 2.530 -0.121 - 2TET C31 54 2.246 2.433 -0.112 - 2TET O4 55 2.278 2.348 -0.215 - 2TET C32 56 2.219 2.373 -0.352 - 2TET C33 57 2.313 2.432 0.010 - 2TET C34 58 2.284 2.515 0.116 - 2TET C35 59 1.998 2.703 -0.043 - 2TET C36 60 2.027 2.844 -0.055 - 2TET C37 61 1.927 2.924 -0.114 - 2TET C38 62 1.801 2.872 -0.137 - 2TET C39 63 1.773 2.734 -0.101 - 2TET C40 64 1.873 2.649 -0.054 - 2TET C41 65 1.629 2.683 -0.112 - 2TET N2 66 1.585 2.711 -0.245 - 2TET C42 67 1.536 2.754 -0.014 - 2TET C43 68 2.021 2.725 0.269 - 2TET C44 69 1.984 2.788 0.384 - 2TET H20 70 2.303 2.825 0.506 - 2TET H21 71 2.355 2.706 0.309 - 2TET H22 72 2.084 2.533 -0.215 - 2TET H23 73 2.243 2.475 -0.381 - 2TET H24 74 2.110 2.363 -0.349 - 2TET H25 75 2.264 2.305 -0.425 - 2TET H26 76 2.399 2.367 0.025 - 2TET H27 77 2.348 2.508 0.203 - 2TET H28 78 2.118 2.898 -0.033 - 2TET H29 79 1.940 3.027 -0.143 - 2TET H30 80 1.725 2.939 -0.176 - 2TET H31 81 1.848 2.544 -0.044 - 2TET H32 82 1.626 2.576 -0.094 - 2TET H33 83 1.613 2.803 -0.282 - 2TET H34 84 1.578 2.740 0.088 - 2TET H35 85 1.441 2.700 -0.014 - 2TET H36 86 1.528 2.861 -0.033 - 2TET H37 87 1.950 2.676 0.204 - 2TET H38 88 1.879 2.803 0.408 - 3TET C45 89 1.484 2.646 -0.314 - 3TET O5 90 1.429 2.554 -0.265 - 3TET C46 91 1.463 2.684 -0.458 - 3TET C47 92 1.565 2.739 -0.536 - 3TET C48 93 1.542 2.774 -0.667 - 3TET C49 94 1.416 2.748 -0.730 - 3TET C50 95 1.392 2.780 -0.877 - 3TET C51 96 1.452 2.890 -0.944 - 3TET C52 97 1.418 2.912 -1.080 - 3TET C53 98 1.323 2.837 -1.149 - 3TET O6 99 1.283 2.876 -1.273 - 3TET C54 100 1.183 2.796 -1.336 - 3TET C55 101 1.274 2.721 -1.082 - 3TET C56 102 1.307 2.698 -0.948 - 3TET C57 103 1.548 2.984 -0.890 - 3TET C58 104 1.676 3.000 -0.947 - 3TET C59 105 1.766 3.093 -0.893 - 3TET C60 106 1.730 3.163 -0.776 - 3TET C61 107 1.601 3.155 -0.716 - 3TET C62 108 1.510 3.068 -0.783 - 3TET C63 109 1.565 3.232 -0.596 - 3TET N3 110 1.444 3.180 -0.534 - 3TET C64 111 1.549 3.379 -0.626 - 3TET C65 112 1.311 2.699 -0.652 - 3TET C66 113 1.337 2.664 -0.520 - 3TET H39 114 1.665 2.750 -0.497 - 3TET H40 115 1.627 2.798 -0.730 - 3TET H41 116 1.460 2.996 -1.133 - 3TET H42 117 1.224 2.695 -1.348 - 3TET H43 118 1.167 2.842 -1.433 - 3TET H44 119 1.089 2.795 -1.281 - 3TET H45 120 1.204 2.646 -1.115 - 3TET H46 121 1.252 2.618 -0.901 - 3TET H47 122 1.694 2.927 -1.025 - 3TET H48 123 1.868 3.099 -0.931 - 3TET H49 124 1.798 3.239 -0.738 - 3TET H50 125 1.407 3.070 -0.750 - 3TET H51 126 1.645 3.227 -0.522 - 3TET H52 127 1.357 3.230 -0.552 - 3TET H53 128 1.558 3.435 -0.532 - 3TET H54 129 1.456 3.416 -0.669 - 3TET H55 130 1.628 3.413 -0.694 - 3TET H56 131 1.212 2.700 -0.695 - 3TET H57 132 1.253 2.626 -0.462 - 4TET C67 133 1.443 3.077 -0.442 - 4TET O7 134 1.543 3.042 -0.386 - 4TET C68 135 1.312 3.015 -0.399 - 4TET C69 136 1.301 2.930 -0.291 - 4TET C70 137 1.180 2.874 -0.238 - 4TET C71 138 1.066 2.905 -0.303 - 4TET C72 139 0.941 2.841 -0.257 - 4TET C73 140 0.814 2.903 -0.257 - 4TET C74 141 0.698 2.831 -0.231 - 4TET C75 142 0.698 2.694 -0.204 - 4TET O8 143 0.579 2.629 -0.180 - 4TET C76 144 0.575 2.485 -0.186 - 4TET C77 145 0.824 2.631 -0.216 - 4TET C78 146 0.944 2.704 -0.239 - 4TET C79 147 0.794 3.046 -0.289 - 4TET C80 148 0.704 3.079 -0.394 - 4TET C81 149 0.679 3.213 -0.426 - 4TET C82 150 0.757 3.318 -0.378 - 4TET C83 151 0.853 3.287 -0.276 - 4TET C84 152 0.869 3.150 -0.231 - 4TET C85 153 0.948 3.394 -0.234 - 4TET N4 154 1.081 3.377 -0.297 - 4TET C86 155 0.968 3.392 -0.082 - 4TET C87 156 1.069 2.987 -0.416 - 4TET C88 157 1.188 3.047 -0.458 - 4TET H58 158 1.392 2.908 -0.237 - 4TET H59 159 1.179 2.809 -0.151 - 4TET H60 160 0.604 2.885 -0.236 - 4TET H61 161 0.473 2.448 -0.175 - 4TET H62 162 0.639 2.448 -0.106 - 4TET H63 163 0.619 2.454 -0.282 - 4TET H64 164 0.837 2.523 -0.212 - 4TET H65 165 1.034 2.645 -0.249 - 4TET H66 166 0.651 2.997 -0.441 - 4TET H67 167 0.612 3.233 -0.508 - 4TET H68 168 0.751 3.417 -0.419 - 4TET H69 169 0.949 3.130 -0.159 - 4TET H70 170 0.917 3.494 -0.267 - 4TET H71 171 1.137 3.297 -0.267 - 4TET H72 172 0.874 3.403 -0.027 - 4TET H73 173 1.033 3.478 -0.064 - 4TET H74 174 1.016 3.299 -0.049 - 4TET H75 175 0.976 3.016 -0.465 - 4TET H76 176 1.188 3.110 -0.547 - 5CAP C89 177 1.440 3.162 1.306 - 5CAP O9 178 1.486 3.230 1.189 - 5CAP H77 179 1.335 3.182 1.324 - 5CAP H78 180 1.499 3.189 1.395 - 5CAP H79 181 1.443 3.053 1.296 - 6CAP C90 182 0.925 3.607 -0.670 - 6CAP C91 183 1.035 3.509 -0.636 - 6CAP C92 184 1.173 3.569 -0.652 - 6CAP C93 185 1.018 3.382 -0.718 - 6CAP O10 186 1.017 3.488 -0.499 - 6CAP C94 187 1.100 3.408 -0.430 - 6CAP O11 188 1.200 3.360 -0.468 - 6CAP H80 189 0.834 3.562 -0.627 - 6CAP H81 190 0.914 3.617 -0.778 - 6CAP H82 191 0.945 3.704 -0.625 - 6CAP H83 192 1.243 3.486 -0.666 - 6CAP H84 193 1.215 3.631 -0.572 - 6CAP H85 194 1.180 3.625 -0.745 - 6CAP H86 195 0.937 3.321 -0.679 - 6CAP H87 196 1.004 3.400 -0.825 - 6CAP H88 197 1.112 3.327 -0.705 - 4.33348 4.33348 4.33348 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120000.0 - 197 - 1TET C1 1 1.174 2.693 0.867 - 1TET O1 2 1.155 2.719 0.987 - 1TET C2 3 1.156 2.807 0.765 - 1TET C3 4 1.198 2.790 0.630 - 1TET C4 5 1.180 2.889 0.527 - 1TET C5 6 1.125 3.012 0.570 - 1TET C6 7 1.102 3.114 0.468 - 1TET C7 8 1.203 3.149 0.376 - 1TET C8 9 1.171 3.239 0.275 - 1TET C9 10 1.043 3.291 0.263 - 1TET O2 11 1.021 3.386 0.165 - 1TET C10 12 0.932 3.494 0.199 - 1TET C11 13 0.944 3.252 0.349 - 1TET C12 14 0.975 3.163 0.454 - 1TET C13 15 1.343 3.103 0.391 - 1TET C14 16 1.425 3.116 0.497 - 1TET C15 17 1.564 3.082 0.499 - 1TET C16 18 1.619 3.047 0.378 - 1TET C17 19 1.535 3.020 0.266 - 1TET C18 20 1.401 3.046 0.272 - 1TET C19 21 1.594 2.960 0.136 - 1TET N1 22 1.678 2.839 0.162 - 1TET C20 23 1.684 3.062 0.055 - 1TET C21 24 1.084 3.035 0.704 - 1TET C22 25 1.099 2.928 0.802 - 1TET H1 26 1.242 2.696 0.599 - 1TET H2 27 1.204 2.878 0.422 - 1TET H3 28 1.255 3.263 0.211 - 1TET H4 29 0.932 3.519 0.305 - 1TET H5 30 0.831 3.471 0.163 - 1TET H6 31 0.967 3.583 0.146 - 1TET H7 32 0.840 3.285 0.339 - 1TET H8 33 0.900 3.135 0.528 - 1TET H9 34 1.375 3.161 0.582 - 1TET H10 35 1.622 3.101 0.589 - 1TET H11 36 1.726 3.027 0.380 - 1TET H12 37 1.331 3.026 0.191 - 1TET H13 38 1.512 2.939 0.068 - 1TET H14 39 1.765 2.853 0.214 - 1TET H15 40 1.621 3.128 -0.008 - 1TET H16 41 1.754 3.010 -0.011 - 1TET H17 42 1.744 3.129 0.118 - 1TET H18 43 1.035 3.127 0.734 - 1TET H19 44 1.074 2.950 0.905 - 2TET C23 45 1.657 2.713 0.108 - 2TET O3 46 1.549 2.687 0.055 - 2TET C24 47 1.762 2.605 0.116 - 2TET C25 48 1.879 2.627 0.191 - 2TET C26 49 1.966 2.519 0.200 - 2TET C27 50 1.952 2.396 0.140 - 2TET C28 51 2.047 2.290 0.151 - 2TET C29 52 2.189 2.307 0.142 - 2TET C30 53 2.272 2.207 0.197 - 2TET C31 54 2.230 2.089 0.262 - 2TET O4 55 2.321 2.005 0.316 - 2TET C32 56 2.270 1.871 0.351 - 2TET C33 57 2.084 2.079 0.274 - 2TET C34 58 2.002 2.167 0.215 - 2TET C35 59 2.260 2.425 0.088 - 2TET C36 60 2.380 2.472 0.150 - 2TET C37 61 2.450 2.578 0.092 - 2TET C38 62 2.404 2.646 -0.021 - 2TET C39 63 2.287 2.597 -0.080 - 2TET C40 64 2.218 2.488 -0.028 - 2TET C41 65 2.241 2.656 -0.211 - 2TET N2 66 2.103 2.694 -0.201 - 2TET C42 67 2.263 2.565 -0.324 - 2TET C43 68 1.831 2.375 0.065 - 2TET C44 69 1.736 2.477 0.056 - 2TET H20 70 1.897 2.721 0.242 - 2TET H21 71 2.059 2.535 0.252 - 2TET H22 72 2.380 2.212 0.187 - 2TET H23 73 2.201 1.847 0.271 - 2TET H24 74 2.216 1.871 0.446 - 2TET H25 75 2.350 1.796 0.365 - 2TET H26 76 2.025 2.003 0.325 - 2TET H27 77 1.894 2.165 0.229 - 2TET H28 78 2.424 2.416 0.233 - 2TET H29 79 2.540 2.612 0.142 - 2TET H30 80 2.453 2.734 -0.060 - 2TET H31 81 2.126 2.460 -0.077 - 2TET H32 82 2.300 2.746 -0.230 - 2TET H33 83 2.043 2.639 -0.139 - 2TET H34 84 2.188 2.484 -0.327 - 2TET H35 85 2.362 2.518 -0.316 - 2TET H36 86 2.262 2.621 -0.418 - 2TET H37 87 1.801 2.285 0.012 - 2TET H38 88 1.645 2.463 -0.000 - 3TET C45 89 2.036 2.772 -0.293 - 3TET O5 90 2.105 2.821 -0.380 - 3TET C46 91 1.889 2.784 -0.303 - 3TET C47 92 1.830 2.898 -0.359 - 3TET C48 93 1.693 2.913 -0.359 - 3TET C49 94 1.609 2.811 -0.322 - 3TET C50 95 1.467 2.828 -0.337 - 3TET C51 96 1.403 2.878 -0.459 - 3TET C52 97 1.264 2.894 -0.459 - 3TET C53 98 1.186 2.850 -0.351 - 3TET O6 99 1.053 2.883 -0.366 - 3TET C54 100 0.953 2.844 -0.271 - 3TET C55 101 1.250 2.800 -0.237 - 3TET C56 102 1.385 2.795 -0.229 - 3TET C57 103 1.469 2.910 -0.585 - 3TET C58 104 1.570 2.836 -0.643 - 3TET C59 105 1.625 2.870 -0.764 - 3TET C60 106 1.577 2.978 -0.837 - 3TET C61 107 1.476 3.057 -0.782 - 3TET C62 108 1.424 3.021 -0.655 - 3TET C63 109 1.421 3.176 -0.855 - 3TET N3 110 1.401 3.287 -0.766 - 3TET C64 111 1.288 3.150 -0.915 - 3TET C65 112 1.662 2.691 -0.283 - 3TET C66 113 1.802 2.678 -0.265 - 3TET H39 114 1.889 2.974 -0.410 - 3TET H40 115 1.652 3.006 -0.399 - 3TET H41 116 1.206 2.925 -0.545 - 3TET H42 117 0.977 2.883 -0.173 - 3TET H43 118 0.955 2.736 -0.254 - 3TET H44 119 0.850 2.874 -0.296 - 3TET H45 120 1.196 2.772 -0.146 - 3TET H46 121 1.426 2.758 -0.136 - 3TET H47 122 1.605 2.750 -0.586 - 3TET H48 123 1.710 2.816 -0.805 - 3TET H49 124 1.620 3.008 -0.932 - 3TET H50 125 1.346 3.086 -0.617 - 3TET H51 126 1.487 3.208 -0.937 - 3TET H52 127 1.310 3.291 -0.720 - 3TET H53 128 1.244 3.237 -0.964 - 3TET H54 129 1.222 3.123 -0.832 - 3TET H55 130 1.290 3.066 -0.986 - 3TET H56 131 1.601 2.604 -0.258 - 3TET H57 132 1.839 2.583 -0.229 - 4TET C67 133 1.472 3.406 -0.760 - 4TET O7 134 1.555 3.427 -0.856 - 4TET C68 135 1.459 3.497 -0.647 - 4TET C69 136 1.486 3.628 -0.667 - 4TET C70 137 1.476 3.717 -0.563 - 4TET C71 138 1.430 3.672 -0.436 - 4TET C72 139 1.411 3.771 -0.329 - 4TET C73 140 1.298 3.786 -0.245 - 4TET C74 141 1.294 3.877 -0.139 - 4TET C75 142 1.408 3.963 -0.114 - 4TET O8 143 1.396 4.051 -0.007 - 4TET C76 144 1.514 4.105 0.052 - 4TET C77 145 1.520 3.945 -0.196 - 4TET C78 146 1.525 3.855 -0.306 - 4TET C79 147 1.182 3.698 -0.259 - 4TET C80 148 1.124 3.638 -0.142 - 4TET C81 149 1.010 3.553 -0.153 - 4TET C82 150 0.947 3.534 -0.276 - 4TET C83 151 1.003 3.601 -0.391 - 4TET C84 152 1.121 3.675 -0.382 - 4TET C85 153 0.945 3.561 -0.528 - 4TET N4 154 1.049 3.498 -0.606 - 4TET C86 155 0.884 3.690 -0.593 - 4TET C87 156 1.395 3.535 -0.421 - 4TET C88 157 1.414 3.447 -0.527 - 4TET H58 158 1.523 3.660 -0.764 - 4TET H59 159 1.502 3.822 -0.563 - 4TET H60 160 1.206 3.889 -0.077 - 4TET H61 161 1.492 4.181 0.128 - 4TET H62 162 1.576 4.163 -0.017 - 4TET H63 163 1.570 4.020 0.094 - 4TET H64 164 1.607 4.007 -0.181 - 4TET H65 165 1.615 3.845 -0.366 - 4TET H66 166 1.162 3.667 -0.045 - 4TET H67 167 0.965 3.512 -0.063 - 4TET H68 168 0.860 3.470 -0.290 - 4TET H69 169 1.170 3.709 -0.473 - 4TET H70 170 0.859 3.496 -0.507 - 4TET H71 171 1.145 3.508 -0.575 - 4TET H72 172 0.812 3.730 -0.522 - 4TET H73 173 0.835 3.669 -0.688 - 4TET H74 174 0.953 3.773 -0.607 - 4TET H75 175 1.343 3.500 -0.332 - 4TET H76 176 1.378 3.345 -0.513 - 5CAP C89 177 1.247 2.473 0.921 - 5CAP O9 178 1.202 2.569 0.825 - 5CAP H77 179 1.160 2.444 0.980 - 5CAP H78 180 1.324 2.520 0.983 - 5CAP H79 181 1.285 2.381 0.875 - 6CAP C90 182 0.714 3.214 -0.691 - 6CAP C91 183 0.867 3.198 -0.704 - 6CAP C92 184 0.900 3.136 -0.838 - 6CAP C93 185 0.926 3.105 -0.591 - 6CAP O10 186 0.911 3.337 -0.698 - 6CAP C94 187 1.034 3.367 -0.651 - 6CAP O11 188 1.133 3.300 -0.649 - 6CAP H80 189 0.660 3.121 -0.674 - 6CAP H81 190 0.674 3.255 -0.785 - 6CAP H82 191 0.690 3.278 -0.606 - 6CAP H83 192 0.853 3.187 -0.922 - 6CAP H84 193 0.861 3.035 -0.830 - 6CAP H85 194 1.007 3.141 -0.864 - 6CAP H86 195 0.884 3.005 -0.598 - 6CAP H87 196 1.036 3.096 -0.591 - 6CAP H88 197 0.893 3.139 -0.492 - 4.32083 4.32083 4.32083 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134000.0 - 197 - 1TET C1 1 1.699 3.208 0.555 - 1TET O1 2 1.720 3.310 0.615 - 1TET C2 3 1.585 3.205 0.461 - 1TET C3 4 1.585 3.101 0.366 - 1TET C4 5 1.479 3.080 0.281 - 1TET C5 6 1.363 3.160 0.288 - 1TET C6 7 1.244 3.133 0.205 - 1TET C7 8 1.200 2.995 0.168 - 1TET C8 9 1.088 2.982 0.086 - 1TET C9 10 1.023 3.090 0.028 - 1TET O2 11 0.918 3.059 -0.056 - 1TET C10 12 0.839 3.162 -0.115 - 1TET C11 13 1.061 3.224 0.065 - 1TET C12 14 1.166 3.241 0.154 - 1TET C13 15 1.247 2.867 0.229 - 1TET C14 16 1.249 2.857 0.371 - 1TET C15 17 1.267 2.738 0.430 - 1TET C16 18 1.300 2.621 0.356 - 1TET C17 19 1.309 2.627 0.217 - 1TET C18 20 1.277 2.750 0.162 - 1TET C19 21 1.353 2.501 0.143 - 1TET N1 22 1.492 2.495 0.122 - 1TET C20 23 1.283 2.491 0.004 - 1TET C21 24 1.366 3.264 0.389 - 1TET C22 25 1.474 3.289 0.470 - 1TET H1 26 1.674 3.040 0.352 - 1TET H2 27 1.475 2.992 0.216 - 1TET H3 28 1.045 2.884 0.068 - 1TET H4 29 0.761 3.119 -0.179 - 1TET H5 30 0.897 3.231 -0.176 - 1TET H6 31 0.799 3.215 -0.027 - 1TET H7 32 1.007 3.310 0.027 - 1TET H8 33 1.201 3.342 0.178 - 1TET H9 34 1.228 2.946 0.429 - 1TET H10 35 1.250 2.731 0.537 - 1TET H11 36 1.314 2.530 0.412 - 1TET H12 37 1.282 2.757 0.053 - 1TET H13 38 1.322 2.417 0.204 - 1TET H14 39 1.532 2.551 0.047 - 1TET H15 40 1.317 2.404 -0.053 - 1TET H16 41 1.303 2.583 -0.053 - 1TET H17 42 1.175 2.487 0.012 - 1TET H18 43 1.282 3.331 0.407 - 1TET H19 44 1.467 3.370 0.542 - 2TET C23 45 1.580 2.458 0.219 - 2TET O3 46 1.549 2.409 0.330 - 2TET C24 47 1.724 2.470 0.188 - 2TET C25 48 1.771 2.464 0.052 - 2TET C26 49 1.906 2.478 0.022 - 2TET C27 50 2.000 2.483 0.126 - 2TET C28 51 2.138 2.519 0.088 - 2TET C29 52 2.174 2.637 0.015 - 2TET C30 53 2.311 2.665 -0.005 - 2TET C31 54 2.408 2.577 0.039 - 2TET O4 55 2.536 2.620 0.031 - 2TET C32 56 2.645 2.530 0.035 - 2TET C33 57 2.370 2.460 0.099 - 2TET C34 58 2.242 2.432 0.129 - 2TET C35 59 2.082 2.730 -0.050 - 2TET C36 60 2.108 2.772 -0.186 - 2TET C37 61 2.028 2.871 -0.240 - 2TET C38 62 1.922 2.919 -0.175 - 2TET C39 63 1.885 2.875 -0.041 - 2TET C40 64 1.975 2.788 0.022 - 2TET C41 65 1.765 2.928 0.033 - 2TET N2 66 1.645 2.937 -0.050 - 2TET C42 67 1.784 3.060 0.097 - 2TET C43 68 1.960 2.483 0.262 - 2TET C44 69 1.822 2.478 0.293 - 2TET H20 70 1.700 2.446 -0.029 - 2TET H21 71 1.933 2.478 -0.084 - 2TET H22 72 2.329 2.757 -0.059 - 2TET H23 73 2.621 2.446 -0.029 - 2TET H24 74 2.669 2.493 0.136 - 2TET H25 75 2.734 2.574 -0.011 - 2TET H26 76 2.449 2.393 0.131 - 2TET H27 77 2.215 2.339 0.177 - 2TET H28 78 2.184 2.720 -0.243 - 2TET H29 79 2.039 2.893 -0.345 - 2TET H30 80 1.854 2.993 -0.219 - 2TET H31 81 1.959 2.747 0.121 - 2TET H32 82 1.740 2.851 0.106 - 2TET H33 83 1.625 3.031 -0.084 - 2TET H34 84 1.832 3.123 0.022 - 2TET H35 85 1.846 3.046 0.186 - 2TET H36 86 1.687 3.107 0.114 - 2TET H37 87 2.025 2.487 0.349 - 2TET H38 88 1.796 2.480 0.398 - 3TET C45 89 1.574 2.831 -0.094 - 3TET O5 90 1.589 2.718 -0.044 - 3TET C46 91 1.457 2.852 -0.181 - 3TET C47 92 1.361 2.948 -0.157 - 3TET C48 93 1.249 2.954 -0.239 - 3TET C49 94 1.222 2.861 -0.336 - 3TET C50 95 1.099 2.867 -0.423 - 3TET C51 96 1.110 2.840 -0.566 - 3TET C52 97 0.988 2.828 -0.638 - 3TET C53 98 0.861 2.850 -0.589 - 3TET O6 99 0.762 2.825 -0.675 - 3TET C54 100 0.632 2.807 -0.622 - 3TET C55 101 0.856 2.892 -0.454 - 3TET C56 102 0.971 2.893 -0.367 - 3TET C57 103 1.239 2.830 -0.646 - 3TET C58 104 1.258 2.730 -0.746 - 3TET C59 105 1.380 2.717 -0.808 - 3TET C60 106 1.482 2.808 -0.779 - 3TET C61 107 1.469 2.910 -0.693 - 3TET C62 108 1.346 2.920 -0.627 - 3TET C63 109 1.578 3.016 -0.680 - 3TET N3 110 1.564 3.103 -0.565 - 3TET C64 111 1.564 3.104 -0.805 - 3TET C65 112 1.317 2.761 -0.351 - 3TET C66 113 1.434 2.755 -0.283 - 3TET H39 114 1.377 3.022 -0.080 - 3TET H40 115 1.175 3.031 -0.219 - 3TET H41 116 0.986 2.790 -0.740 - 3TET H42 117 0.594 2.903 -0.585 - 3TET H43 118 0.635 2.731 -0.542 - 3TET H44 119 0.563 2.775 -0.700 - 3TET H45 120 0.765 2.920 -0.403 - 3TET H46 121 0.944 2.918 -0.264 - 3TET H47 122 1.182 2.653 -0.762 - 3TET H48 123 1.400 2.640 -0.882 - 3TET H49 124 1.581 2.790 -0.818 - 3TET H50 125 1.325 3.002 -0.559 - 3TET H51 126 1.677 2.972 -0.687 - 3TET H52 127 1.502 3.185 -0.571 - 3TET H53 128 1.555 3.043 -0.895 - 3TET H54 129 1.650 3.171 -0.818 - 3TET H55 130 1.472 3.162 -0.790 - 3TET H56 131 1.293 2.681 -0.420 - 3TET H57 132 1.495 2.667 -0.299 - 4TET C67 133 1.636 3.100 -0.451 - 4TET O7 134 1.725 3.018 -0.444 - 4TET C68 135 1.600 3.180 -0.335 - 4TET C69 136 1.702 3.231 -0.251 - 4TET C70 137 1.670 3.307 -0.145 - 4TET C71 138 1.537 3.332 -0.107 - 4TET C72 139 1.504 3.418 0.006 - 4TET C73 140 1.393 3.511 0.017 - 4TET C74 141 1.375 3.578 0.138 - 4TET C75 142 1.461 3.572 0.249 - 4TET O8 143 1.436 3.656 0.357 - 4TET C76 144 1.545 3.675 0.451 - 4TET C77 145 1.567 3.489 0.234 - 4TET C78 146 1.593 3.412 0.116 - 4TET C79 147 1.305 3.545 -0.093 - 4TET C80 148 1.163 3.536 -0.081 - 4TET C81 149 1.072 3.560 -0.190 - 4TET C82 150 1.127 3.597 -0.314 - 4TET C83 151 1.269 3.609 -0.327 - 4TET C84 152 1.352 3.585 -0.217 - 4TET C85 153 1.331 3.634 -0.460 - 4TET N4 154 1.392 3.513 -0.512 - 4TET C86 155 1.428 3.754 -0.462 - 4TET C87 156 1.434 3.278 -0.192 - 4TET C88 157 1.467 3.208 -0.308 - 4TET H58 158 1.808 3.223 -0.273 - 4TET H59 159 1.753 3.346 -0.086 - 4TET H60 160 1.290 3.643 0.153 - 4TET H61 161 1.645 3.688 0.406 - 4TET H62 162 1.553 3.593 0.522 - 4TET H63 163 1.518 3.761 0.514 - 4TET H64 164 1.635 3.480 0.318 - 4TET H65 165 1.665 3.332 0.126 - 4TET H66 166 1.114 3.516 0.014 - 4TET H67 167 0.964 3.559 -0.183 - 4TET H68 168 1.056 3.616 -0.394 - 4TET H69 169 1.459 3.599 -0.223 - 4TET H70 170 1.250 3.668 -0.527 - 4TET H71 171 1.477 3.479 -0.468 - 4TET H72 172 1.387 3.840 -0.408 - 4TET H73 173 1.438 3.785 -0.566 - 4TET H74 174 1.524 3.723 -0.421 - 4TET H75 175 1.329 3.292 -0.170 - 4TET H76 176 1.382 3.171 -0.363 - 5CAP C89 177 1.863 3.084 0.683 - 5CAP O9 178 1.773 3.093 0.574 - 5CAP H77 179 1.843 3.152 0.766 - 5CAP H78 180 1.960 3.114 0.642 - 5CAP H79 181 1.854 2.984 0.727 - 6CAP C90 182 1.117 3.216 -0.694 - 6CAP C91 183 1.089 3.326 -0.588 - 6CAP C92 184 1.078 3.259 -0.451 - 6CAP C93 185 0.949 3.382 -0.608 - 6CAP O10 186 1.177 3.439 -0.590 - 6CAP C94 187 1.314 3.414 -0.571 - 6CAP O11 188 1.375 3.315 -0.602 - 6CAP H80 189 1.026 3.158 -0.713 - 6CAP H81 190 1.202 3.153 -0.667 - 6CAP H82 191 1.147 3.273 -0.783 - 6CAP H83 192 0.991 3.192 -0.455 - 6CAP H84 193 1.077 3.334 -0.372 - 6CAP H85 194 1.166 3.195 -0.435 - 6CAP H86 195 0.944 3.450 -0.694 - 6CAP H87 196 0.880 3.300 -0.632 - 6CAP H88 197 0.898 3.443 -0.532 - 4.33098 4.33098 4.33098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146000.0 - 197 - 1TET C1 1 0.689 2.807 0.585 - 1TET O1 2 0.635 2.712 0.524 - 1TET C2 3 0.770 2.777 0.705 - 1TET C3 4 0.765 2.643 0.756 - 1TET C4 5 0.863 2.600 0.843 - 1TET C5 6 0.958 2.686 0.895 - 1TET C6 7 1.064 2.641 0.984 - 1TET C7 8 1.131 2.516 0.975 - 1TET C8 9 1.221 2.482 1.084 - 1TET C9 10 1.252 2.568 1.187 - 1TET O2 11 1.342 2.547 1.287 - 1TET C10 12 1.439 2.437 1.273 - 1TET C11 13 1.181 2.691 1.189 - 1TET C12 14 1.088 2.720 1.091 - 1TET C13 15 1.126 2.433 0.858 - 1TET C14 16 1.096 2.290 0.860 - 1TET C15 17 1.078 2.212 0.747 - 1TET C16 18 1.103 2.269 0.622 - 1TET C17 19 1.143 2.406 0.611 - 1TET C18 20 1.154 2.480 0.728 - 1TET C19 21 1.171 2.476 0.479 - 1TET N1 22 1.306 2.531 0.477 - 1TET C20 23 1.078 2.596 0.459 - 1TET C21 24 0.956 2.823 0.860 - 1TET C22 25 0.869 2.866 0.759 - 1TET H1 26 0.689 2.575 0.719 - 1TET H2 27 0.865 2.499 0.884 - 1TET H3 28 1.270 2.384 1.082 - 1TET H4 29 1.498 2.432 1.365 - 1TET H5 30 1.507 2.450 1.187 - 1TET H6 31 1.382 2.344 1.268 - 1TET H7 32 1.184 2.749 1.280 - 1TET H8 33 1.040 2.816 1.106 - 1TET H9 34 1.083 2.241 0.957 - 1TET H10 35 1.044 2.109 0.747 - 1TET H11 36 1.086 2.206 0.536 - 1TET H12 37 1.181 2.585 0.724 - 1TET H13 38 1.151 2.409 0.394 - 1TET H14 39 1.321 2.633 0.469 - 1TET H15 40 0.978 2.561 0.437 - 1TET H16 41 1.109 2.649 0.368 - 1TET H17 42 1.073 2.667 0.542 - 1TET H18 43 1.030 2.895 0.892 - 1TET H19 44 0.885 2.965 0.716 - 2TET C23 45 1.418 2.454 0.455 - 2TET O3 46 1.415 2.331 0.460 - 2TET C24 47 1.552 2.515 0.424 - 2TET C25 48 1.576 2.655 0.438 - 2TET C26 49 1.698 2.713 0.406 - 2TET C27 50 1.795 2.639 0.346 - 2TET C28 51 1.920 2.707 0.296 - 2TET C29 52 1.910 2.808 0.195 - 2TET C30 53 2.026 2.874 0.154 - 2TET C31 54 2.147 2.841 0.207 - 2TET O4 55 2.268 2.905 0.179 - 2TET C32 56 2.263 3.027 0.101 - 2TET C33 57 2.153 2.743 0.307 - 2TET C34 58 2.043 2.681 0.350 - 2TET C35 59 1.780 2.841 0.128 - 2TET C36 60 1.738 2.970 0.122 - 2TET C37 61 1.623 3.005 0.047 - 2TET C38 62 1.538 2.908 0.000 - 2TET C39 63 1.575 2.778 0.008 - 2TET C40 64 1.698 2.745 0.062 - 2TET C41 65 1.482 2.660 -0.032 - 2TET N2 66 1.422 2.680 -0.160 - 2TET C42 67 1.371 2.657 0.071 - 2TET C43 68 1.779 2.497 0.337 - 2TET C44 69 1.657 2.440 0.375 - 2TET H20 70 1.504 2.721 0.486 - 2TET H21 71 1.715 2.820 0.413 - 2TET H22 72 2.016 2.959 0.086 - 2TET H23 73 2.207 3.009 0.008 - 2TET H24 74 2.369 3.048 0.078 - 2TET H25 75 2.214 3.112 0.147 - 2TET H26 76 2.248 2.720 0.355 - 2TET H27 77 2.049 2.602 0.423 - 2TET H28 78 1.793 3.055 0.164 - 2TET H29 79 1.590 3.109 0.048 - 2TET H30 80 1.448 2.942 -0.049 - 2TET H31 81 1.730 2.643 0.083 - 2TET H32 82 1.530 2.563 -0.019 - 2TET H33 83 1.347 2.749 -0.164 - 2TET H34 84 1.288 2.725 0.045 - 2TET H35 85 1.407 2.682 0.172 - 2TET H36 86 1.334 2.556 0.088 - 2TET H37 87 1.866 2.447 0.294 - 2TET H38 88 1.639 2.334 0.358 - 3TET C45 89 1.435 2.592 -0.268 - 3TET O5 90 1.519 2.498 -0.262 - 3TET C46 91 1.372 2.621 -0.403 - 3TET C47 92 1.399 2.535 -0.504 - 3TET C48 93 1.345 2.568 -0.632 - 3TET C49 94 1.268 2.685 -0.653 - 3TET C50 95 1.203 2.713 -0.784 - 3TET C51 96 1.214 2.841 -0.850 - 3TET C52 97 1.167 2.853 -0.979 - 3TET C53 98 1.113 2.742 -1.050 - 3TET O6 99 1.086 2.760 -1.182 - 3TET C54 100 1.039 2.650 -1.262 - 3TET C55 101 1.085 2.625 -0.982 - 3TET C56 102 1.133 2.609 -0.851 - 3TET C57 103 1.294 2.958 -0.798 - 3TET C58 104 1.431 2.937 -0.767 - 3TET C59 105 1.508 3.043 -0.722 - 3TET C60 106 1.449 3.166 -0.691 - 3TET C61 107 1.313 3.183 -0.703 - 3TET C62 108 1.232 3.081 -0.754 - 3TET C63 109 1.249 3.313 -0.656 - 3TET N3 110 1.336 3.425 -0.685 - 3TET C64 111 1.229 3.296 -0.503 - 3TET C65 112 1.250 2.772 -0.552 - 3TET C66 113 1.296 2.741 -0.423 - 3TET H39 114 1.452 2.441 -0.492 - 3TET H40 115 1.361 2.501 -0.716 - 3TET H41 116 1.176 2.945 -1.036 - 3TET H42 117 0.946 2.607 -1.223 - 3TET H43 118 1.119 2.575 -1.265 - 3TET H44 119 1.012 2.685 -1.361 - 3TET H45 120 1.046 2.537 -1.031 - 3TET H46 121 1.121 2.515 -0.799 - 3TET H47 122 1.475 2.841 -0.792 - 3TET H48 123 1.614 3.028 -0.710 - 3TET H49 124 1.514 3.243 -0.653 - 3TET H50 125 1.125 3.091 -0.766 - 3TET H51 126 1.151 3.330 -0.702 - 3TET H52 127 1.427 3.420 -0.639 - 3TET H53 128 1.188 3.196 -0.484 - 3TET H54 129 1.169 3.381 -0.469 - 3TET H55 130 1.327 3.298 -0.457 - 3TET H56 131 1.188 2.861 -0.562 - 3TET H57 132 1.273 2.809 -0.342 - 4TET C67 133 1.312 3.537 -0.765 - 4TET O7 134 1.199 3.569 -0.798 - 4TET C68 135 1.427 3.620 -0.799 - 4TET C69 136 1.405 3.747 -0.851 - 4TET C70 137 1.516 3.828 -0.876 - 4TET C71 138 1.649 3.786 -0.861 - 4TET C72 139 1.761 3.880 -0.892 - 4TET C73 140 1.883 3.878 -0.820 - 4TET C74 141 1.986 3.961 -0.863 - 4TET C75 142 1.987 4.041 -0.980 - 4TET O8 143 2.102 4.107 -1.011 - 4TET C76 144 2.108 4.142 -1.152 - 4TET C77 145 1.859 4.041 -1.046 - 4TET C78 146 1.753 3.966 -1.003 - 4TET C79 147 1.911 3.800 -0.699 - 4TET C80 148 2.028 3.731 -0.681 - 4TET C81 149 2.058 3.663 -0.560 - 4TET C82 150 1.969 3.669 -0.456 - 4TET C83 151 1.850 3.740 -0.469 - 4TET C84 152 1.822 3.805 -0.593 - 4TET C85 153 1.746 3.741 -0.359 - 4TET N4 154 1.638 3.660 -0.410 - 4TET C86 155 1.711 3.879 -0.316 - 4TET C87 156 1.665 3.658 -0.815 - 4TET C88 157 1.560 3.572 -0.780 - 4TET H58 158 1.307 3.787 -0.874 - 4TET H59 159 1.484 3.924 -0.913 - 4TET H60 160 2.082 3.951 -0.814 - 4TET H61 161 2.209 4.175 -1.175 - 4TET H62 162 2.033 4.217 -1.180 - 4TET H63 163 2.080 4.054 -1.211 - 4TET H64 164 1.849 4.100 -1.137 - 4TET H65 165 1.659 3.973 -1.058 - 4TET H66 166 2.104 3.734 -0.759 - 4TET H67 167 2.151 3.606 -0.553 - 4TET H68 168 1.995 3.629 -0.358 - 4TET H69 169 1.728 3.859 -0.607 - 4TET H70 170 1.794 3.697 -0.271 - 4TET H71 171 1.571 3.706 -0.472 - 4TET H72 172 1.628 3.875 -0.244 - 4TET H73 173 1.685 3.940 -0.403 - 4TET H74 174 1.799 3.921 -0.268 - 4TET H75 175 1.767 3.622 -0.797 - 4TET H76 176 1.574 3.470 -0.750 - 5CAP C89 177 0.586 2.972 0.458 - 5CAP O9 178 0.691 2.936 0.544 - 5CAP H77 179 0.591 2.918 0.363 - 5CAP H78 180 0.591 3.079 0.431 - 5CAP H79 181 0.491 2.958 0.511 - 6CAP C90 182 1.797 3.287 -0.496 - 6CAP C91 183 1.761 3.315 -0.348 - 6CAP C92 184 1.885 3.292 -0.265 - 6CAP C93 185 1.658 3.221 -0.302 - 6CAP O10 186 1.724 3.453 -0.325 - 6CAP C94 187 1.641 3.521 -0.405 - 6CAP O11 188 1.554 3.472 -0.473 - 6CAP H80 189 1.846 3.190 -0.503 - 6CAP H81 190 1.866 3.365 -0.530 - 6CAP H82 191 1.710 3.268 -0.558 - 6CAP H83 192 1.857 3.301 -0.159 - 6CAP H84 193 1.966 3.360 -0.293 - 6CAP H85 194 1.921 3.190 -0.271 - 6CAP H86 195 1.628 3.251 -0.201 - 6CAP H87 196 1.572 3.226 -0.370 - 6CAP H88 197 1.690 3.117 -0.289 - 4.33961 4.33961 4.33961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158000.0 - 197 - 1TET C1 1 1.294 2.674 0.135 - 1TET O1 2 1.368 2.578 0.125 - 1TET C2 3 1.330 2.787 0.226 - 1TET C3 4 1.434 2.776 0.323 - 1TET C4 5 1.452 2.871 0.417 - 1TET C5 6 1.380 2.998 0.416 - 1TET C6 7 1.403 3.101 0.518 - 1TET C7 8 1.393 3.241 0.491 - 1TET C8 9 1.415 3.332 0.592 - 1TET C9 10 1.437 3.293 0.730 - 1TET O2 11 1.454 3.376 0.834 - 1TET C10 12 1.386 3.501 0.824 - 1TET C11 13 1.439 3.156 0.754 - 1TET C12 14 1.428 3.062 0.653 - 1TET C13 15 1.379 3.291 0.354 - 1TET C14 16 1.263 3.362 0.324 - 1TET C15 17 1.242 3.404 0.193 - 1TET C16 18 1.334 3.373 0.091 - 1TET C17 19 1.452 3.304 0.121 - 1TET C18 20 1.473 3.264 0.255 - 1TET C19 21 1.557 3.277 0.008 - 1TET N1 22 1.581 3.136 -0.014 - 1TET C20 23 1.687 3.345 0.038 - 1TET C21 24 1.282 3.009 0.315 - 1TET C22 25 1.252 2.905 0.230 - 1TET H1 26 1.502 2.693 0.313 - 1TET H2 27 1.524 2.851 0.495 - 1TET H3 28 1.406 3.438 0.569 - 1TET H4 29 1.281 3.485 0.796 - 1TET H5 30 1.437 3.564 0.750 - 1TET H6 31 1.399 3.542 0.924 - 1TET H7 32 1.447 3.131 0.859 - 1TET H8 33 1.441 2.957 0.678 - 1TET H9 34 1.190 3.386 0.399 - 1TET H10 35 1.151 3.457 0.165 - 1TET H11 36 1.310 3.410 -0.007 - 1TET H12 37 1.561 3.208 0.285 - 1TET H13 38 1.514 3.322 -0.082 - 1TET H14 39 1.564 3.079 0.069 - 1TET H15 40 1.671 3.452 0.053 - 1TET H16 41 1.758 3.336 -0.045 - 1TET H17 42 1.727 3.301 0.129 - 1TET H18 43 1.215 3.095 0.318 - 1TET H19 44 1.165 2.915 0.166 - 2TET C23 45 1.628 3.087 -0.131 - 2TET O3 46 1.630 3.154 -0.232 - 2TET C24 47 1.661 2.943 -0.131 - 2TET C25 48 1.707 2.885 -0.250 - 2TET C26 49 1.710 2.744 -0.268 - 2TET C27 50 1.677 2.650 -0.171 - 2TET C28 51 1.683 2.507 -0.204 - 2TET C29 52 1.717 2.405 -0.109 - 2TET C30 53 1.682 2.269 -0.137 - 2TET C31 54 1.620 2.238 -0.256 - 2TET O4 55 1.596 2.108 -0.279 - 2TET C32 56 1.557 2.056 -0.406 - 2TET C33 57 1.606 2.336 -0.357 - 2TET C34 58 1.624 2.470 -0.323 - 2TET C35 59 1.791 2.435 0.012 - 2TET C36 60 1.736 2.396 0.132 - 2TET C37 61 1.801 2.431 0.247 - 2TET C38 62 1.925 2.491 0.246 - 2TET C39 63 1.988 2.524 0.130 - 2TET C40 64 1.916 2.494 0.007 - 2TET C41 65 2.122 2.591 0.128 - 2TET N2 66 2.112 2.712 0.051 - 2TET C42 67 2.229 2.506 0.069 - 2TET C43 68 1.637 2.704 -0.049 - 2TET C44 69 1.630 2.844 -0.034 - 2TET H20 70 1.747 2.945 -0.331 - 2TET H21 71 1.742 2.711 -0.366 - 2TET H22 72 1.691 2.191 -0.062 - 2TET H23 73 1.554 1.947 -0.407 - 2TET H24 74 1.629 2.091 -0.481 - 2TET H25 75 1.456 2.091 -0.428 - 2TET H26 76 1.559 2.311 -0.451 - 2TET H27 77 1.584 2.543 -0.392 - 2TET H28 78 1.640 2.347 0.140 - 2TET H29 79 1.749 2.412 0.341 - 2TET H30 80 1.969 2.512 0.343 - 2TET H31 81 1.961 2.529 -0.086 - 2TET H32 82 2.153 2.625 0.227 - 2TET H33 83 2.022 2.726 0.005 - 2TET H34 84 2.257 2.421 0.131 - 2TET H35 85 2.320 2.562 0.050 - 2TET H36 86 2.197 2.472 -0.031 - 2TET H37 87 1.607 2.645 0.037 - 2TET H38 88 1.599 2.881 0.064 - 3TET C45 89 2.192 2.822 0.079 - 3TET O5 90 2.286 2.812 0.157 - 3TET C46 91 2.159 2.956 0.019 - 3TET C47 92 2.258 3.060 0.034 - 3TET C48 93 2.228 3.186 -0.017 - 3TET C49 94 2.102 3.218 -0.081 - 3TET C50 95 2.066 3.355 -0.118 - 3TET C51 96 2.022 3.400 -0.245 - 3TET C52 97 1.987 3.530 -0.269 - 3TET C53 98 2.008 3.626 -0.165 - 3TET O6 99 1.977 3.758 -0.189 - 3TET C54 100 1.978 3.848 -0.082 - 3TET C55 101 2.057 3.586 -0.038 - 3TET C56 102 2.083 3.452 -0.016 - 3TET C57 103 1.991 3.304 -0.355 - 3TET C58 104 2.088 3.222 -0.400 - 3TET C59 105 2.057 3.130 -0.503 - 3TET C60 106 1.924 3.111 -0.552 - 3TET C61 107 1.826 3.201 -0.510 - 3TET C62 108 1.863 3.297 -0.411 - 3TET C63 109 1.693 3.200 -0.581 - 3TET N3 110 1.591 3.242 -0.497 - 3TET C64 111 1.651 3.069 -0.642 - 3TET C65 112 2.014 3.118 -0.096 - 3TET C66 113 2.040 2.988 -0.051 - 3TET H39 114 2.352 3.055 0.088 - 3TET H40 115 2.300 3.265 -0.002 - 3TET H41 116 1.948 3.566 -0.363 - 3TET H42 117 1.906 3.803 -0.013 - 3TET H43 118 1.942 3.947 -0.114 - 3TET H44 119 2.078 3.859 -0.040 - 3TET H45 120 2.074 3.657 0.043 - 3TET H46 121 2.116 3.419 0.082 - 3TET H47 122 2.188 3.226 -0.357 - 3TET H48 123 2.141 3.071 -0.538 - 3TET H49 124 1.901 3.026 -0.614 - 3TET H50 125 1.785 3.361 -0.368 - 3TET H51 126 1.700 3.283 -0.652 - 3TET H52 127 1.610 3.239 -0.397 - 3TET H53 128 1.719 3.033 -0.719 - 3TET H54 129 1.560 3.086 -0.701 - 3TET H55 130 1.638 2.990 -0.568 - 3TET H56 131 1.913 3.128 -0.133 - 3TET H57 132 1.959 2.917 -0.070 - 4TET C67 133 1.470 3.305 -0.541 - 4TET O7 134 1.454 3.330 -0.661 - 4TET C68 135 1.362 3.318 -0.443 - 4TET C69 136 1.270 3.428 -0.449 - 4TET C70 137 1.166 3.438 -0.355 - 4TET C71 138 1.152 3.348 -0.249 - 4TET C72 139 1.051 3.373 -0.155 - 4TET C73 140 0.963 3.268 -0.104 - 4TET C74 141 0.871 3.301 -0.006 - 4TET C75 142 0.854 3.430 0.046 - 4TET O8 143 0.755 3.464 0.129 - 4TET C76 144 0.623 3.432 0.083 - 4TET C77 145 0.942 3.531 0.005 - 4TET C78 146 1.035 3.499 -0.089 - 4TET C79 147 0.967 3.126 -0.149 - 4TET C80 148 0.962 3.022 -0.058 - 4TET C81 149 0.958 2.891 -0.114 - 4TET C82 150 0.957 2.859 -0.248 - 4TET C83 151 0.961 2.971 -0.339 - 4TET C84 152 0.962 3.104 -0.284 - 4TET C85 153 0.949 2.957 -0.489 - 4TET N4 154 0.849 2.854 -0.519 - 4TET C86 155 1.087 2.920 -0.550 - 4TET C87 156 1.238 3.239 -0.245 - 4TET C88 157 1.345 3.224 -0.339 - 4TET H58 158 1.272 3.503 -0.528 - 4TET H59 159 1.091 3.512 -0.383 - 4TET H60 160 0.797 3.233 0.036 - 4TET H61 161 0.619 3.467 -0.021 - 4TET H62 162 0.551 3.487 0.145 - 4TET H63 163 0.603 3.326 0.098 - 4TET H64 164 0.937 3.627 0.058 - 4TET H65 165 1.095 3.586 -0.113 - 4TET H66 166 0.959 3.042 0.049 - 4TET H67 167 0.961 2.807 -0.045 - 4TET H68 168 0.962 2.753 -0.275 - 4TET H69 169 0.973 3.184 -0.356 - 4TET H70 170 0.920 3.056 -0.527 - 4TET H71 171 0.791 2.832 -0.438 - 4TET H72 172 1.089 2.901 -0.657 - 4TET H73 173 1.140 2.833 -0.510 - 4TET H74 174 1.146 3.011 -0.535 - 4TET H75 175 1.249 3.185 -0.152 - 4TET H76 176 1.402 3.135 -0.318 - 5CAP C89 177 1.125 2.573 -0.006 - 5CAP O9 178 1.179 2.687 0.058 - 5CAP H77 179 1.045 2.603 -0.076 - 5CAP H78 180 1.075 2.511 0.069 - 5CAP H79 181 1.200 2.521 -0.066 - 6CAP C90 182 0.831 3.008 -0.964 - 6CAP C91 183 0.762 2.909 -0.867 - 6CAP C92 184 0.777 2.768 -0.932 - 6CAP C93 185 0.618 2.949 -0.852 - 6CAP O10 186 0.834 2.912 -0.740 - 6CAP C94 187 0.783 2.846 -0.639 - 6CAP O11 188 0.696 2.760 -0.641 - 6CAP H80 189 0.783 3.000 -1.062 - 6CAP H81 190 0.937 2.981 -0.971 - 6CAP H82 191 0.821 3.111 -0.927 - 6CAP H83 192 0.736 2.687 -0.871 - 6CAP H84 193 0.884 2.749 -0.948 - 6CAP H85 194 0.724 2.759 -1.026 - 6CAP H86 195 0.606 3.018 -0.768 - 6CAP H87 196 0.573 2.985 -0.947 - 6CAP H88 197 0.558 2.862 -0.824 - 4.33921 4.33921 4.33921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162000.0 - 197 - 1TET C1 1 1.544 2.801 0.463 - 1TET O1 2 1.638 2.737 0.422 - 1TET C2 3 1.540 2.947 0.437 - 1TET C3 4 1.655 3.023 0.398 - 1TET C4 5 1.650 3.160 0.395 - 1TET C5 6 1.531 3.229 0.423 - 1TET C6 7 1.538 3.378 0.435 - 1TET C7 8 1.463 3.463 0.347 - 1TET C8 9 1.453 3.604 0.373 - 1TET C9 10 1.526 3.653 0.481 - 1TET O2 11 1.518 3.789 0.516 - 1TET C10 12 1.416 3.875 0.461 - 1TET C11 13 1.600 3.567 0.562 - 1TET C12 14 1.606 3.431 0.544 - 1TET C13 15 1.406 3.413 0.222 - 1TET C14 16 1.271 3.434 0.200 - 1TET C15 17 1.206 3.401 0.082 - 1TET C16 18 1.285 3.353 -0.021 - 1TET C17 19 1.421 3.331 -0.003 - 1TET C18 20 1.479 3.360 0.121 - 1TET C19 21 1.509 3.273 -0.118 - 1TET N1 22 1.584 3.163 -0.070 - 1TET C20 23 1.614 3.369 -0.173 - 1TET C21 24 1.409 3.156 0.447 - 1TET C22 25 1.415 3.014 0.451 - 1TET H1 26 1.748 2.968 0.386 - 1TET H2 27 1.737 3.218 0.366 - 1TET H3 28 1.401 3.674 0.308 - 1TET H4 29 1.412 3.870 0.351 - 1TET H5 30 1.431 3.979 0.488 - 1TET H6 31 1.322 3.841 0.505 - 1TET H7 32 1.651 3.616 0.644 - 1TET H8 33 1.662 3.375 0.618 - 1TET H9 34 1.217 3.471 0.287 - 1TET H10 35 1.099 3.412 0.067 - 1TET H11 36 1.250 3.334 -0.121 - 1TET H12 37 1.584 3.337 0.134 - 1TET H13 38 1.439 3.246 -0.197 - 1TET H14 39 1.591 3.148 0.031 - 1TET H15 40 1.679 3.408 -0.095 - 1TET H16 41 1.567 3.456 -0.220 - 1TET H17 42 1.678 3.317 -0.245 - 1TET H18 43 1.314 3.207 0.455 - 1TET H19 44 1.323 2.957 0.465 - 2TET C23 45 1.616 3.055 -0.153 - 2TET O3 46 1.604 3.075 -0.273 - 2TET C24 47 1.675 2.933 -0.098 - 2TET C25 48 1.658 2.809 -0.162 - 2TET C26 49 1.699 2.686 -0.104 - 2TET C27 50 1.765 2.688 0.017 - 2TET C28 51 1.803 2.565 0.090 - 2TET C29 52 1.926 2.503 0.094 - 2TET C30 53 1.941 2.384 0.173 - 2TET C31 54 1.837 2.331 0.248 - 2TET O4 55 1.840 2.211 0.315 - 2TET C32 56 1.963 2.133 0.318 - 2TET C33 57 1.711 2.395 0.245 - 2TET C34 58 1.697 2.506 0.163 - 2TET C35 59 2.050 2.544 0.017 - 2TET C36 60 2.173 2.547 0.081 - 2TET C37 61 2.289 2.582 0.013 - 2TET C38 62 2.282 2.611 -0.121 - 2TET C39 63 2.158 2.614 -0.188 - 2TET C40 64 2.041 2.578 -0.116 - 2TET C41 65 2.142 2.674 -0.328 - 2TET N2 66 2.088 2.813 -0.318 - 2TET C42 67 2.047 2.594 -0.418 - 2TET C43 68 1.784 2.815 0.081 - 2TET C44 69 1.744 2.934 0.023 - 2TET H20 70 1.601 2.806 -0.255 - 2TET H21 71 1.680 2.588 -0.146 - 2TET H22 72 2.037 2.333 0.166 - 2TET H23 73 1.951 2.051 0.390 - 2TET H24 74 2.047 2.193 0.357 - 2TET H25 75 1.983 2.078 0.226 - 2TET H26 76 1.625 2.349 0.293 - 2TET H27 77 1.603 2.558 0.178 - 2TET H28 78 2.179 2.525 0.187 - 2TET H29 79 2.385 2.595 0.064 - 2TET H30 80 2.367 2.651 -0.172 - 2TET H31 81 1.943 2.580 -0.162 - 2TET H32 82 2.241 2.678 -0.373 - 2TET H33 83 2.039 2.842 -0.234 - 2TET H34 84 2.067 2.487 -0.404 - 2TET H35 85 2.057 2.626 -0.522 - 2TET H36 86 1.942 2.604 -0.386 - 2TET H37 87 1.826 2.822 0.180 - 2TET H38 88 1.759 3.023 0.083 - 3TET C45 89 2.110 2.907 -0.416 - 3TET O5 90 2.170 2.869 -0.514 - 3TET C46 91 2.057 3.045 -0.402 - 3TET C47 92 2.092 3.148 -0.490 - 3TET C48 93 2.045 3.278 -0.465 - 3TET C49 94 1.970 3.312 -0.350 - 3TET C50 95 1.917 3.451 -0.328 - 3TET C51 96 1.826 3.515 -0.427 - 3TET C52 97 1.797 3.653 -0.407 - 3TET C53 98 1.838 3.714 -0.288 - 3TET O6 99 1.802 3.841 -0.270 - 3TET C54 100 1.806 3.899 -0.140 - 3TET C55 101 1.910 3.644 -0.184 - 3TET C56 102 1.948 3.518 -0.209 - 3TET C57 103 1.773 3.447 -0.553 - 3TET C58 104 1.766 3.520 -0.671 - 3TET C59 105 1.718 3.457 -0.785 - 3TET C60 106 1.667 3.330 -0.783 - 3TET C61 107 1.670 3.262 -0.664 - 3TET C62 108 1.725 3.318 -0.549 - 3TET C63 109 1.614 3.122 -0.656 - 3TET N3 110 1.508 3.111 -0.558 - 3TET C64 111 1.724 3.024 -0.621 - 3TET C65 112 1.936 3.211 -0.261 - 3TET C66 113 1.981 3.081 -0.285 - 3TET H39 114 2.151 3.130 -0.579 - 3TET H40 115 2.070 3.350 -0.543 - 3TET H41 116 1.738 3.714 -0.475 - 3TET H42 117 1.908 3.916 -0.101 - 3TET H43 118 1.750 3.833 -0.071 - 3TET H44 119 1.754 3.995 -0.147 - 3TET H45 120 1.941 3.690 -0.091 - 3TET H46 121 2.013 3.477 -0.132 - 3TET H47 122 1.812 3.617 -0.679 - 3TET H48 123 1.725 3.508 -0.881 - 3TET H49 124 1.643 3.273 -0.873 - 3TET H50 125 1.729 3.248 -0.465 - 3TET H51 126 1.572 3.086 -0.750 - 3TET H52 127 1.538 3.098 -0.460 - 3TET H53 128 1.700 2.930 -0.670 - 3TET H54 129 1.732 3.013 -0.513 - 3TET H55 130 1.813 3.071 -0.664 - 3TET H56 131 1.886 3.233 -0.167 - 3TET H57 132 1.953 3.012 -0.205 - 4TET C67 133 1.375 3.128 -0.585 - 4TET O7 134 1.339 3.139 -0.698 - 4TET C68 135 1.271 3.119 -0.475 - 4TET C69 136 1.154 3.208 -0.495 - 4TET C70 137 1.058 3.211 -0.395 - 4TET C71 138 1.064 3.137 -0.278 - 4TET C72 139 0.961 3.163 -0.173 - 4TET C73 140 0.915 3.056 -0.092 - 4TET C74 141 0.833 3.094 0.015 - 4TET C75 142 0.802 3.225 0.049 - 4TET O8 143 0.723 3.248 0.161 - 4TET C76 144 0.744 3.364 0.240 - 4TET C77 145 0.855 3.327 -0.027 - 4TET C78 146 0.937 3.298 -0.138 - 4TET C79 147 0.945 2.912 -0.106 - 4TET C80 148 0.989 2.835 0.005 - 4TET C81 149 1.006 2.693 0.002 - 4TET C82 150 0.985 2.629 -0.124 - 4TET C83 151 0.951 2.704 -0.247 - 4TET C84 152 0.924 2.843 -0.233 - 4TET C85 153 0.925 2.625 -0.375 - 4TET N4 154 0.818 2.517 -0.353 - 4TET C86 155 1.048 2.554 -0.425 - 4TET C87 156 1.178 3.054 -0.264 - 4TET C88 157 1.278 3.038 -0.360 - 4TET H58 158 1.148 3.269 -0.584 - 4TET H59 159 0.981 3.288 -0.406 - 4TET H60 160 0.800 3.015 0.082 - 4TET H61 161 0.847 3.365 0.278 - 4TET H62 162 0.679 3.366 0.327 - 4TET H63 163 0.730 3.458 0.186 - 4TET H64 164 0.826 3.430 -0.010 - 4TET H65 165 0.976 3.382 -0.194 - 4TET H66 166 0.998 2.886 0.101 - 4TET H67 167 1.030 2.634 0.090 - 4TET H68 168 0.994 2.521 -0.135 - 4TET H69 169 0.881 2.894 -0.319 - 4TET H70 170 0.888 2.697 -0.449 - 4TET H71 171 0.804 2.493 -0.255 - 4TET H72 172 1.131 2.622 -0.409 - 4TET H73 173 1.034 2.526 -0.531 - 4TET H74 174 1.060 2.465 -0.364 - 4TET H75 175 1.181 2.991 -0.176 - 4TET H76 176 1.364 2.974 -0.341 - 5CAP C89 177 1.445 2.599 0.551 - 5CAP O9 178 1.438 2.740 0.517 - 5CAP H77 179 1.477 2.542 0.463 - 5CAP H78 180 1.350 2.561 0.590 - 5CAP H79 181 1.519 2.583 0.630 - 6CAP C90 182 0.552 2.719 -0.678 - 6CAP C91 183 0.544 2.613 -0.572 - 6CAP C92 184 0.481 2.494 -0.629 - 6CAP C93 185 0.456 2.664 -0.455 - 6CAP O10 186 0.682 2.588 -0.535 - 6CAP C94 187 0.703 2.521 -0.421 - 6CAP O11 188 0.628 2.441 -0.374 - 6CAP H80 189 0.602 2.676 -0.767 - 6CAP H81 190 0.605 2.807 -0.642 - 6CAP H82 191 0.453 2.747 -0.716 - 6CAP H83 192 0.382 2.519 -0.670 - 6CAP H84 193 0.455 2.417 -0.556 - 6CAP H85 194 0.540 2.443 -0.707 - 6CAP H86 195 0.411 2.584 -0.395 - 6CAP H87 196 0.507 2.737 -0.390 - 6CAP H88 197 0.371 2.718 -0.499 - 4.30873 4.30873 4.30873 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170000.0 - 197 - 1TET C1 1 0.719 2.646 0.491 - 1TET O1 2 0.677 2.701 0.594 - 1TET C2 3 0.823 2.730 0.418 - 1TET C3 4 0.844 2.863 0.456 - 1TET C4 5 0.952 2.942 0.411 - 1TET C5 6 1.044 2.887 0.319 - 1TET C6 7 1.161 2.969 0.279 - 1TET C7 8 1.294 2.921 0.268 - 1TET C8 9 1.394 3.009 0.218 - 1TET C9 10 1.365 3.146 0.180 - 1TET O2 11 1.468 3.230 0.141 - 1TET C10 12 1.457 3.364 0.209 - 1TET C11 13 1.234 3.182 0.173 - 1TET C12 14 1.135 3.099 0.226 - 1TET C13 15 1.334 2.778 0.305 - 1TET C14 16 1.300 2.718 0.429 - 1TET C15 17 1.333 2.585 0.461 - 1TET C16 18 1.394 2.504 0.361 - 1TET C17 19 1.422 2.562 0.231 - 1TET C18 20 1.403 2.699 0.210 - 1TET C19 21 1.490 2.477 0.126 - 1TET N1 22 1.624 2.522 0.122 - 1TET C20 23 1.423 2.481 -0.003 - 1TET C21 24 1.024 2.754 0.287 - 1TET C22 25 0.923 2.671 0.334 - 1TET H1 26 0.776 2.912 0.525 - 1TET H2 27 0.962 3.042 0.452 - 1TET H3 28 1.496 2.972 0.219 - 1TET H4 29 1.432 3.354 0.315 - 1TET H5 30 1.388 3.430 0.157 - 1TET H6 31 1.557 3.407 0.191 - 1TET H7 32 1.199 3.279 0.141 - 1TET H8 33 1.031 3.130 0.227 - 1TET H9 34 1.246 2.777 0.503 - 1TET H10 35 1.300 2.536 0.553 - 1TET H11 36 1.415 2.400 0.376 - 1TET H12 37 1.438 2.737 0.115 - 1TET H13 38 1.485 2.371 0.154 - 1TET H14 39 1.641 2.593 0.051 - 1TET H15 40 1.315 2.467 0.003 - 1TET H16 41 1.471 2.406 -0.068 - 1TET H17 42 1.436 2.579 -0.050 - 1TET H18 43 1.103 2.718 0.222 - 1TET H19 44 0.918 2.567 0.304 - 2TET C23 45 1.732 2.482 0.203 - 2TET O3 46 1.721 2.393 0.285 - 2TET C24 47 1.862 2.545 0.176 - 2TET C25 48 1.906 2.565 0.045 - 2TET C26 49 2.021 2.631 0.022 - 2TET C27 50 2.114 2.659 0.125 - 2TET C28 51 2.243 2.740 0.108 - 2TET C29 52 2.258 2.860 0.025 - 2TET C30 53 2.376 2.931 0.015 - 2TET C31 54 2.489 2.893 0.090 - 2TET O4 55 2.597 2.975 0.081 - 2TET C32 56 2.724 2.911 0.106 - 2TET C33 57 2.474 2.778 0.174 - 2TET C34 58 2.353 2.703 0.183 - 2TET C35 59 2.141 2.922 -0.044 - 2TET C36 60 2.143 2.978 -0.175 - 2TET C37 61 2.032 3.048 -0.223 - 2TET C38 62 1.911 3.047 -0.148 - 2TET C39 63 1.905 2.991 -0.019 - 2TET C40 64 2.023 2.935 0.032 - 2TET C41 65 1.784 2.995 0.068 - 2TET N2 66 1.669 2.996 -0.018 - 2TET C42 67 1.787 3.120 0.149 - 2TET C43 68 2.076 2.621 0.254 - 2TET C44 69 1.957 2.561 0.281 - 2TET H20 70 1.846 2.542 -0.043 - 2TET H21 71 2.054 2.647 -0.081 - 2TET H22 72 2.378 3.023 -0.042 - 2TET H23 73 2.741 2.835 0.028 - 2TET H24 74 2.724 2.852 0.197 - 2TET H25 75 2.810 2.979 0.106 - 2TET H26 76 2.563 2.742 0.223 - 2TET H27 77 2.346 2.607 0.233 - 2TET H28 78 2.232 2.973 -0.238 - 2TET H29 79 2.024 3.078 -0.327 - 2TET H30 80 1.824 3.094 -0.191 - 2TET H31 81 2.021 2.905 0.137 - 2TET H32 82 1.786 2.909 0.136 - 2TET H33 83 1.648 3.088 -0.055 - 2TET H34 84 1.884 3.140 0.196 - 2TET H35 85 1.716 3.111 0.231 - 2TET H36 86 1.771 3.205 0.083 - 2TET H37 87 2.147 2.630 0.335 - 2TET H38 88 1.935 2.530 0.382 - 3TET C45 89 1.607 2.882 -0.077 - 3TET O5 90 1.649 2.769 -0.040 - 3TET C46 91 1.481 2.889 -0.151 - 3TET C47 92 1.448 2.788 -0.240 - 3TET C48 93 1.328 2.792 -0.313 - 3TET C49 94 1.246 2.901 -0.309 - 3TET C50 95 1.119 2.895 -0.383 - 3TET C51 96 1.107 2.832 -0.510 - 3TET C52 97 0.978 2.801 -0.562 - 3TET C53 98 0.859 2.834 -0.492 - 3TET O6 99 0.744 2.796 -0.553 - 3TET C54 100 0.639 2.887 -0.523 - 3TET C55 101 0.869 2.900 -0.366 - 3TET C56 102 0.997 2.930 -0.316 - 3TET C57 103 1.226 2.795 -0.600 - 3TET C58 104 1.238 2.677 -0.671 - 3TET C59 105 1.343 2.652 -0.758 - 3TET C60 106 1.443 2.746 -0.766 - 3TET C61 107 1.434 2.870 -0.702 - 3TET C62 108 1.326 2.892 -0.617 - 3TET C63 109 1.546 2.972 -0.724 - 3TET N3 110 1.562 3.054 -0.601 - 3TET C64 111 1.508 3.055 -0.844 - 3TET C65 112 1.280 3.007 -0.222 - 3TET C66 113 1.389 2.999 -0.142 - 3TET H39 114 1.510 2.699 -0.249 - 3TET H40 115 1.311 2.708 -0.380 - 3TET H41 116 0.976 2.748 -0.657 - 3TET H42 117 0.561 2.846 -0.588 - 3TET H43 118 0.655 2.993 -0.542 - 3TET H44 119 0.611 2.881 -0.417 - 3TET H45 120 0.779 2.923 -0.310 - 3TET H46 121 1.008 2.962 -0.213 - 3TET H47 122 1.158 2.603 -0.668 - 3TET H48 123 1.338 2.556 -0.810 - 3TET H49 124 1.531 2.727 -0.827 - 3TET H50 125 1.311 2.987 -0.566 - 3TET H51 126 1.644 2.928 -0.749 - 3TET H52 127 1.472 3.084 -0.562 - 3TET H53 128 1.506 2.998 -0.938 - 3TET H54 129 1.571 3.144 -0.850 - 3TET H55 130 1.403 3.083 -0.832 - 3TET H56 131 1.214 3.093 -0.218 - 3TET H57 132 1.415 3.078 -0.073 - 4TET C67 133 1.682 3.111 -0.561 - 4TET O7 134 1.782 3.092 -0.625 - 4TET C68 135 1.681 3.215 -0.452 - 4TET C69 136 1.779 3.313 -0.435 - 4TET C70 137 1.773 3.405 -0.325 - 4TET C71 138 1.663 3.405 -0.237 - 4TET C72 139 1.667 3.501 -0.124 - 4TET C73 140 1.561 3.582 -0.086 - 4TET C74 141 1.572 3.648 0.031 - 4TET C75 142 1.677 3.639 0.117 - 4TET O8 143 1.666 3.717 0.231 - 4TET C76 144 1.733 3.667 0.350 - 4TET C77 145 1.783 3.547 0.089 - 4TET C78 146 1.780 3.483 -0.036 - 4TET C79 147 1.435 3.613 -0.166 - 4TET C80 148 1.310 3.622 -0.098 - 4TET C81 149 1.191 3.631 -0.169 - 4TET C82 150 1.202 3.638 -0.312 - 4TET C83 151 1.328 3.621 -0.378 - 4TET C84 152 1.444 3.605 -0.307 - 4TET C85 153 1.337 3.610 -0.524 - 4TET N4 154 1.381 3.478 -0.560 - 4TET C86 155 1.431 3.707 -0.588 - 4TET C87 156 1.562 3.312 -0.257 - 4TET C88 157 1.571 3.218 -0.364 - 4TET H58 158 1.866 3.319 -0.499 - 4TET H59 159 1.845 3.483 -0.310 - 4TET H60 160 1.496 3.722 0.054 - 4TET H61 161 1.731 3.559 0.359 - 4TET H62 162 1.684 3.712 0.438 - 4TET H63 163 1.838 3.700 0.340 - 4TET H64 164 1.867 3.539 0.158 - 4TET H65 165 1.855 3.410 -0.062 - 4TET H66 166 1.316 3.622 0.010 - 4TET H67 167 1.093 3.634 -0.123 - 4TET H68 168 1.112 3.657 -0.368 - 4TET H69 169 1.540 3.587 -0.354 - 4TET H70 170 1.240 3.635 -0.569 - 4TET H71 171 1.468 3.444 -0.518 - 4TET H72 172 1.527 3.709 -0.536 - 4TET H73 173 1.389 3.807 -0.583 - 4TET H74 174 1.448 3.681 -0.693 - 4TET H75 175 1.466 3.306 -0.206 - 4TET H76 176 1.488 3.150 -0.374 - 5CAP C89 177 0.552 2.483 0.492 - 5CAP O9 178 0.676 2.533 0.444 - 5CAP H77 179 0.562 2.453 0.597 - 5CAP H78 180 0.526 2.393 0.434 - 5CAP H79 181 0.471 2.556 0.488 - 6CAP C90 182 0.930 3.366 -0.613 - 6CAP C91 183 1.062 3.286 -0.596 - 6CAP C92 184 1.092 3.181 -0.708 - 6CAP C93 185 1.060 3.213 -0.462 - 6CAP O10 186 1.162 3.391 -0.596 - 6CAP C94 187 1.290 3.369 -0.563 - 6CAP O11 188 1.340 3.262 -0.545 - 6CAP H80 189 0.845 3.318 -0.562 - 6CAP H81 190 0.902 3.373 -0.719 - 6CAP H82 191 0.938 3.467 -0.573 - 6CAP H83 192 1.110 3.236 -0.801 - 6CAP H84 193 1.007 3.116 -0.727 - 6CAP H85 194 1.182 3.123 -0.691 - 6CAP H86 195 1.043 3.282 -0.381 - 6CAP H87 196 0.978 3.141 -0.457 - 6CAP H88 197 1.153 3.159 -0.439 - 4.34210 4.34210 4.34210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172000.0 - 197 - 1TET C1 1 1.204 3.148 -0.433 - 1TET O1 2 1.324 3.116 -0.447 - 1TET C2 3 1.156 3.144 -0.292 - 1TET C3 4 1.032 3.209 -0.258 - 1TET C4 5 0.991 3.221 -0.129 - 1TET C5 6 1.062 3.162 -0.022 - 1TET C6 7 1.016 3.170 0.111 - 1TET C7 8 1.027 3.069 0.212 - 1TET C8 9 0.968 3.085 0.341 - 1TET C9 10 0.910 3.206 0.375 - 1TET O2 11 0.867 3.222 0.505 - 1TET C10 12 0.795 3.334 0.541 - 1TET C11 13 0.911 3.309 0.278 - 1TET C12 14 0.950 3.292 0.145 - 1TET C13 15 1.086 2.934 0.185 - 1TET C14 16 1.038 2.850 0.081 - 1TET C15 17 1.090 2.723 0.067 - 1TET C16 18 1.185 2.671 0.156 - 1TET C17 19 1.230 2.752 0.260 - 1TET C18 20 1.178 2.881 0.275 - 1TET C19 21 1.332 2.699 0.358 - 1TET N1 22 1.457 2.682 0.287 - 1TET C20 23 1.297 2.563 0.417 - 1TET C21 24 1.184 3.101 -0.047 - 1TET C22 25 1.227 3.091 -0.182 - 1TET H1 26 0.964 3.248 -0.333 - 1TET H2 27 0.891 3.262 -0.111 - 1TET H3 28 0.978 3.005 0.412 - 1TET H4 29 0.842 3.427 0.510 - 1TET H5 30 0.785 3.335 0.650 - 1TET H6 31 0.694 3.325 0.500 - 1TET H7 32 0.859 3.402 0.295 - 1TET H8 33 0.949 3.376 0.077 - 1TET H9 34 0.960 2.884 0.016 - 1TET H10 35 1.058 2.662 -0.018 - 1TET H11 36 1.237 2.577 0.140 - 1TET H12 37 1.208 2.941 0.360 - 1TET H13 38 1.353 2.769 0.439 - 1TET H14 39 1.452 2.642 0.194 - 1TET H15 40 1.366 2.538 0.499 - 1TET H16 41 1.302 2.482 0.344 - 1TET H17 42 1.198 2.573 0.461 - 1TET H18 43 1.240 3.058 0.036 - 1TET H19 44 1.321 3.039 -0.198 - 2TET C23 45 1.584 2.712 0.332 - 2TET O3 46 1.599 2.754 0.446 - 2TET C24 47 1.698 2.649 0.255 - 2TET C25 48 1.685 2.597 0.120 - 2TET C26 49 1.791 2.527 0.065 - 2TET C27 50 1.918 2.527 0.128 - 2TET C28 51 2.039 2.472 0.067 - 2TET C29 52 2.160 2.548 0.042 - 2TET C30 53 2.272 2.478 -0.011 - 2TET C31 54 2.260 2.336 -0.043 - 2TET O4 55 2.363 2.258 -0.100 - 2TET C32 56 2.453 2.320 -0.185 - 2TET C33 57 2.141 2.268 -0.019 - 2TET C34 58 2.034 2.334 0.039 - 2TET C35 59 2.165 2.698 0.060 - 2TET C36 60 2.262 2.754 0.140 - 2TET C37 61 2.268 2.891 0.157 - 2TET C38 62 2.179 2.973 0.084 - 2TET C39 63 2.077 2.923 0.003 - 2TET C40 64 2.069 2.779 0.001 - 2TET C41 65 1.980 3.015 -0.063 - 2TET N2 66 1.868 2.945 -0.122 - 2TET C42 67 2.049 3.087 -0.177 - 2TET C43 68 1.934 2.592 0.250 - 2TET C44 69 1.824 2.651 0.314 - 2TET H20 70 1.597 2.600 0.057 - 2TET H21 71 1.776 2.479 -0.031 - 2TET H22 72 2.368 2.527 -0.023 - 2TET H23 73 2.498 2.244 -0.249 - 2TET H24 74 2.529 2.372 -0.125 - 2TET H25 75 2.405 2.396 -0.247 - 2TET H26 76 2.130 2.161 -0.033 - 2TET H27 77 1.944 2.279 0.064 - 2TET H28 78 2.339 2.693 0.186 - 2TET H29 79 2.346 2.937 0.216 - 2TET H30 80 2.187 3.078 0.112 - 2TET H31 81 1.985 2.736 -0.054 - 2TET H32 82 1.956 3.100 0.002 - 2TET H33 83 1.891 2.892 -0.206 - 2TET H34 84 1.976 3.163 -0.209 - 2TET H35 85 2.079 3.022 -0.260 - 2TET H36 86 2.137 3.143 -0.143 - 2TET H37 87 2.030 2.597 0.301 - 2TET H38 88 1.843 2.687 0.414 - 3TET C45 89 1.747 2.925 -0.067 - 3TET O5 90 1.707 2.989 0.031 - 3TET C46 91 1.657 2.839 -0.139 - 3TET C47 92 1.700 2.745 -0.234 - 3TET C48 93 1.614 2.666 -0.304 - 3TET C49 94 1.481 2.672 -0.279 - 3TET C50 95 1.382 2.590 -0.356 - 3TET C51 96 1.393 2.565 -0.495 - 3TET C52 97 1.303 2.474 -0.553 - 3TET C53 98 1.198 2.416 -0.469 - 3TET O6 99 1.115 2.322 -0.516 - 3TET C54 100 1.098 2.313 -0.657 - 3TET C55 101 1.188 2.449 -0.336 - 3TET C56 102 1.285 2.523 -0.276 - 3TET C57 103 1.497 2.629 -0.578 - 3TET C58 104 1.588 2.564 -0.659 - 3TET C59 105 1.684 2.630 -0.734 - 3TET C60 106 1.698 2.768 -0.725 - 3TET C61 107 1.607 2.847 -0.648 - 3TET C62 108 1.511 2.774 -0.573 - 3TET C63 109 1.609 3.001 -0.652 - 3TET N3 110 1.605 3.052 -0.515 - 3TET C64 111 1.493 3.052 -0.741 - 3TET C65 112 1.435 2.764 -0.182 - 3TET C66 113 1.517 2.851 -0.115 - 3TET H39 114 1.807 2.742 -0.254 - 3TET H40 115 1.645 2.595 -0.380 - 3TET H41 116 1.319 2.447 -0.657 - 3TET H42 117 1.073 2.413 -0.692 - 3TET H43 118 1.018 2.245 -0.688 - 3TET H44 119 1.192 2.275 -0.700 - 3TET H45 120 1.103 2.408 -0.283 - 3TET H46 121 1.284 2.542 -0.170 - 3TET H47 122 1.576 2.456 -0.668 - 3TET H48 123 1.755 2.580 -0.801 - 3TET H49 124 1.779 2.815 -0.781 - 3TET H50 125 1.436 2.839 -0.532 - 3TET H51 126 1.700 3.032 -0.704 - 3TET H52 127 1.509 3.049 -0.480 - 3TET H53 128 1.467 3.153 -0.711 - 3TET H54 129 1.402 2.992 -0.744 - 3TET H55 130 1.529 3.055 -0.844 - 3TET H56 131 1.329 2.752 -0.164 - 3TET H57 132 1.474 2.910 -0.034 - 4TET C67 133 1.696 3.140 -0.463 - 4TET O7 134 1.800 3.172 -0.522 - 4TET C68 135 1.667 3.213 -0.337 - 4TET C69 136 1.738 3.336 -0.309 - 4TET C70 137 1.727 3.404 -0.187 - 4TET C71 138 1.644 3.347 -0.089 - 4TET C72 139 1.645 3.412 0.048 - 4TET C73 140 1.592 3.543 0.068 - 4TET C74 141 1.599 3.594 0.201 - 4TET C75 142 1.650 3.526 0.307 - 4TET O8 143 1.649 3.573 0.440 - 4TET C76 144 1.561 3.679 0.468 - 4TET C77 145 1.687 3.396 0.285 - 4TET C78 146 1.689 3.342 0.158 - 4TET C79 147 1.533 3.624 -0.034 - 4TET C80 148 1.581 3.752 -0.059 - 4TET C81 149 1.531 3.830 -0.164 - 4TET C82 150 1.440 3.777 -0.256 - 4TET C83 151 1.389 3.646 -0.234 - 4TET C84 152 1.428 3.572 -0.119 - 4TET C85 153 1.293 3.592 -0.336 - 4TET N4 154 1.159 3.563 -0.271 - 4TET C86 155 1.358 3.472 -0.403 - 4TET C87 156 1.577 3.224 -0.112 - 4TET C88 157 1.584 3.160 -0.239 - 4TET H58 158 1.805 3.374 -0.384 - 4TET H59 159 1.782 3.496 -0.173 - 4TET H60 160 1.560 3.694 0.221 - 4TET H61 161 1.462 3.665 0.425 - 4TET H62 162 1.596 3.774 0.426 - 4TET H63 163 1.554 3.705 0.574 - 4TET H64 164 1.729 3.349 0.374 - 4TET H65 165 1.718 3.238 0.143 - 4TET H66 166 1.658 3.796 0.004 - 4TET H67 167 1.580 3.923 -0.190 - 4TET H68 168 1.410 3.830 -0.346 - 4TET H69 169 1.398 3.470 -0.099 - 4TET H70 170 1.276 3.665 -0.416 - 4TET H71 171 1.150 3.465 -0.242 - 4TET H72 172 1.294 3.436 -0.484 - 4TET H73 173 1.375 3.387 -0.335 - 4TET H74 174 1.458 3.493 -0.442 - 4TET H75 175 1.528 3.168 -0.033 - 4TET H76 176 1.537 3.064 -0.256 - 5CAP C89 177 1.173 3.198 -0.664 - 5CAP O9 178 1.118 3.191 -0.531 - 5CAP H77 179 1.107 3.249 -0.736 - 5CAP H78 180 1.194 3.105 -0.716 - 5CAP H79 181 1.266 3.256 -0.660 - 6CAP C90 182 0.731 3.484 -0.206 - 6CAP C91 183 0.803 3.592 -0.273 - 6CAP C92 184 0.755 3.732 -0.222 - 6CAP C93 185 0.775 3.589 -0.429 - 6CAP O10 186 0.938 3.558 -0.248 - 6CAP C94 187 1.037 3.628 -0.297 - 6CAP O11 188 1.034 3.735 -0.349 - 6CAP H80 189 0.752 3.465 -0.100 - 6CAP H81 190 0.766 3.394 -0.258 - 6CAP H82 191 0.622 3.490 -0.218 - 6CAP H83 192 0.647 3.733 -0.215 - 6CAP H84 193 0.784 3.810 -0.294 - 6CAP H85 194 0.805 3.752 -0.126 - 6CAP H86 195 0.671 3.572 -0.458 - 6CAP H87 196 0.808 3.683 -0.473 - 6CAP H88 197 0.829 3.509 -0.480 - 4.34884 4.34884 4.34884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176000.0 - 197 - 1TET C1 1 0.724 2.623 0.034 - 1TET O1 2 0.611 2.649 0.070 - 1TET C2 3 0.827 2.725 0.059 - 1TET C3 4 0.804 2.850 0.112 - 1TET C4 5 0.909 2.941 0.137 - 1TET C5 6 1.039 2.902 0.118 - 1TET C6 7 1.152 2.997 0.148 - 1TET C7 8 1.259 2.959 0.230 - 1TET C8 9 1.371 3.046 0.243 - 1TET C9 10 1.364 3.167 0.181 - 1TET O2 11 1.472 3.248 0.200 - 1TET C10 12 1.452 3.389 0.228 - 1TET C11 13 1.247 3.214 0.104 - 1TET C12 14 1.141 3.124 0.094 - 1TET C13 15 1.272 2.831 0.303 - 1TET C14 16 1.176 2.797 0.403 - 1TET C15 17 1.174 2.667 0.459 - 1TET C16 18 1.270 2.574 0.422 - 1TET C17 19 1.374 2.606 0.328 - 1TET C18 20 1.369 2.731 0.268 - 1TET C19 21 1.475 2.501 0.285 - 1TET N1 22 1.608 2.551 0.251 - 1TET C20 23 1.428 2.421 0.162 - 1TET C21 24 1.068 2.774 0.070 - 1TET C22 25 0.961 2.688 0.034 - 1TET H1 26 0.700 2.874 0.126 - 1TET H2 27 0.889 3.037 0.183 - 1TET H3 28 1.456 3.017 0.303 - 1TET H4 29 1.376 3.409 0.304 - 1TET H5 30 1.435 3.438 0.132 - 1TET H6 31 1.544 3.429 0.273 - 1TET H7 32 1.249 3.315 0.065 - 1TET H8 33 1.047 3.146 0.045 - 1TET H9 34 1.103 2.867 0.441 - 1TET H10 35 1.099 2.640 0.533 - 1TET H11 36 1.265 2.475 0.466 - 1TET H12 37 1.442 2.757 0.192 - 1TET H13 38 1.490 2.426 0.363 - 1TET H14 39 1.607 2.626 0.183 - 1TET H15 40 1.335 2.369 0.188 - 1TET H16 41 1.505 2.348 0.132 - 1TET H17 42 1.405 2.489 0.079 - 1TET H18 43 1.171 2.742 0.061 - 1TET H19 44 0.982 2.585 0.002 - 2TET C23 45 1.727 2.528 0.321 - 2TET O3 46 1.732 2.450 0.417 - 2TET C24 47 1.852 2.580 0.271 - 2TET C25 48 1.874 2.581 0.129 - 2TET C26 49 1.994 2.630 0.084 - 2TET C27 50 2.098 2.673 0.172 - 2TET C28 51 2.228 2.727 0.121 - 2TET C29 52 2.241 2.833 0.030 - 2TET C30 53 2.363 2.876 -0.017 - 2TET C31 54 2.479 2.830 0.035 - 2TET O4 55 2.597 2.876 -0.018 - 2TET C32 56 2.724 2.823 0.035 - 2TET C33 57 2.471 2.727 0.134 - 2TET C34 58 2.348 2.670 0.165 - 2TET C35 59 2.122 2.901 -0.029 - 2TET C36 60 2.112 2.924 -0.167 - 2TET C37 61 2.004 2.987 -0.220 - 2TET C38 62 1.889 3.018 -0.142 - 2TET C39 63 1.892 2.990 -0.003 - 2TET C40 64 2.011 2.933 0.052 - 2TET C41 65 1.776 3.010 0.089 - 2TET N2 66 1.646 2.993 0.019 - 2TET C42 67 1.781 3.151 0.147 - 2TET C43 68 2.074 2.669 0.308 - 2TET C44 69 1.952 2.625 0.360 - 2TET H20 70 1.797 2.546 0.061 - 2TET H21 71 2.017 2.643 -0.021 - 2TET H22 72 2.366 2.959 -0.087 - 2TET H23 73 2.808 2.883 -0.003 - 2TET H24 74 2.736 2.718 0.003 - 2TET H25 75 2.732 2.827 0.143 - 2TET H26 76 2.558 2.682 0.180 - 2TET H27 77 2.344 2.588 0.236 - 2TET H28 78 2.202 2.910 -0.226 - 2TET H29 79 2.001 3.017 -0.325 - 2TET H30 80 1.800 3.048 -0.196 - 2TET H31 81 2.020 2.912 0.157 - 2TET H32 82 1.778 2.942 0.176 - 2TET H33 83 1.607 3.077 -0.024 - 2TET H34 84 1.870 3.169 0.207 - 2TET H35 85 1.692 3.166 0.210 - 2TET H36 86 1.780 3.224 0.067 - 2TET H37 87 2.151 2.707 0.375 - 2TET H38 88 1.933 2.616 0.467 - 3TET C45 89 1.587 2.871 -0.006 - 3TET O5 90 1.659 2.774 0.036 - 3TET C46 91 1.456 2.852 -0.072 - 3TET C47 92 1.404 2.724 -0.110 - 3TET C48 93 1.299 2.715 -0.198 - 3TET C49 94 1.230 2.836 -0.239 - 3TET C50 95 1.121 2.832 -0.335 - 3TET C51 96 1.139 2.790 -0.470 - 3TET C52 97 1.032 2.769 -0.557 - 3TET C53 98 0.903 2.797 -0.509 - 3TET O6 99 0.787 2.774 -0.582 - 3TET C54 100 0.797 2.744 -0.723 - 3TET C55 101 0.889 2.840 -0.380 - 3TET C56 102 0.989 2.856 -0.288 - 3TET C57 103 1.276 2.781 -0.525 - 3TET C58 104 1.329 2.652 -0.530 - 3TET C59 105 1.458 2.642 -0.584 - 3TET C60 106 1.535 2.754 -0.624 - 3TET C61 107 1.482 2.882 -0.614 - 3TET C62 108 1.352 2.897 -0.558 - 3TET C63 109 1.575 3.002 -0.638 - 3TET N3 110 1.581 3.095 -0.518 - 3TET C64 111 1.521 3.084 -0.759 - 3TET C65 112 1.272 2.959 -0.187 - 3TET C66 113 1.382 2.969 -0.106 - 3TET H39 114 1.457 2.633 -0.083 - 3TET H40 115 1.261 2.620 -0.235 - 3TET H41 116 1.063 2.725 -0.651 - 3TET H42 117 0.698 2.744 -0.769 - 3TET H43 118 0.849 2.648 -0.729 - 3TET H44 119 0.863 2.815 -0.776 - 3TET H45 120 0.784 2.853 -0.351 - 3TET H46 121 0.980 2.884 -0.184 - 3TET H47 122 1.272 2.565 -0.502 - 3TET H48 123 1.509 2.546 -0.589 - 3TET H49 124 1.633 2.735 -0.665 - 3TET H50 125 1.308 2.993 -0.535 - 3TET H51 126 1.675 2.968 -0.666 - 3TET H52 127 1.493 3.112 -0.470 - 3TET H53 128 1.576 3.178 -0.766 - 3TET H54 129 1.417 3.112 -0.738 - 3TET H55 130 1.527 3.027 -0.852 - 3TET H56 131 1.226 3.054 -0.218 - 3TET H57 132 1.409 3.071 -0.082 - 4TET C67 133 1.696 3.148 -0.466 - 4TET O7 134 1.804 3.110 -0.510 - 4TET C68 135 1.685 3.231 -0.349 - 4TET C69 136 1.789 3.321 -0.321 - 4TET C70 137 1.781 3.419 -0.217 - 4TET C71 138 1.658 3.432 -0.142 - 4TET C72 139 1.651 3.543 -0.046 - 4TET C73 140 1.541 3.636 -0.039 - 4TET C74 141 1.543 3.734 0.067 - 4TET C75 142 1.650 3.737 0.162 - 4TET O8 143 1.634 3.828 0.263 - 4TET C76 144 1.723 3.827 0.383 - 4TET C77 145 1.757 3.648 0.151 - 4TET C78 146 1.750 3.551 0.047 - 4TET C79 147 1.430 3.640 -0.138 - 4TET C80 148 1.298 3.652 -0.090 - 4TET C81 149 1.189 3.651 -0.180 - 4TET C82 150 1.215 3.630 -0.310 - 4TET C83 151 1.344 3.610 -0.363 - 4TET C84 152 1.452 3.622 -0.271 - 4TET C85 153 1.360 3.579 -0.515 - 4TET N4 154 1.393 3.437 -0.524 - 4TET C86 155 1.458 3.661 -0.594 - 4TET C87 156 1.555 3.344 -0.175 - 4TET C88 157 1.572 3.244 -0.269 - 4TET H58 158 1.883 3.317 -0.375 - 4TET H59 159 1.862 3.487 -0.193 - 4TET H60 160 1.463 3.807 0.071 - 4TET H61 161 1.675 3.890 0.458 - 4TET H62 162 1.819 3.865 0.346 - 4TET H63 163 1.737 3.728 0.426 - 4TET H64 164 1.822 3.638 0.238 - 4TET H65 165 1.828 3.479 0.030 - 4TET H66 166 1.280 3.669 0.016 - 4TET H67 167 1.093 3.676 -0.136 - 4TET H68 168 1.131 3.628 -0.380 - 4TET H69 169 1.549 3.615 -0.319 - 4TET H70 170 1.265 3.599 -0.565 - 4TET H71 171 1.474 3.405 -0.469 - 4TET H72 172 1.427 3.766 -0.587 - 4TET H73 173 1.451 3.631 -0.699 - 4TET H74 174 1.563 3.656 -0.561 - 4TET H75 175 1.461 3.347 -0.122 - 4TET H76 176 1.490 3.177 -0.293 - 5CAP C89 177 0.661 2.423 -0.078 - 5CAP O9 178 0.761 2.504 -0.017 - 5CAP H77 179 0.702 2.338 -0.134 - 5CAP H78 180 0.595 2.479 -0.146 - 5CAP H79 181 0.597 2.391 0.004 - 6CAP C90 182 0.918 3.365 -0.557 - 6CAP C91 183 1.039 3.281 -0.547 - 6CAP C92 184 1.041 3.187 -0.661 - 6CAP C93 185 1.030 3.204 -0.411 - 6CAP O10 186 1.158 3.374 -0.558 - 6CAP C94 187 1.285 3.344 -0.524 - 6CAP O11 188 1.326 3.232 -0.491 - 6CAP H80 189 0.926 3.435 -0.642 - 6CAP H81 190 0.903 3.423 -0.466 - 6CAP H82 191 0.827 3.307 -0.572 - 6CAP H83 192 1.023 3.230 -0.759 - 6CAP H84 193 0.968 3.106 -0.650 - 6CAP H85 194 1.137 3.134 -0.656 - 6CAP H86 195 0.932 3.156 -0.394 - 6CAP H87 196 1.100 3.121 -0.397 - 6CAP H88 197 1.058 3.276 -0.334 - 4.32710 4.32710 4.32710 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192000.0 - 197 - 1TET C1 1 0.817 3.217 0.518 - 1TET O1 2 0.771 3.329 0.520 - 1TET C2 3 0.943 3.197 0.453 - 1TET C3 4 1.034 3.304 0.449 - 1TET C4 5 1.165 3.281 0.402 - 1TET C5 6 1.203 3.161 0.337 - 1TET C6 7 1.334 3.151 0.262 - 1TET C7 8 1.420 3.034 0.267 - 1TET C8 9 1.539 3.036 0.188 - 1TET C9 10 1.568 3.146 0.104 - 1TET O2 11 1.692 3.140 0.041 - 1TET C10 12 1.737 3.249 -0.034 - 1TET C11 13 1.477 3.258 0.097 - 1TET C12 14 1.371 3.261 0.180 - 1TET C13 15 1.398 2.916 0.355 - 1TET C14 16 1.385 2.931 0.495 - 1TET C15 17 1.370 2.816 0.576 - 1TET C16 18 1.355 2.693 0.519 - 1TET C17 19 1.373 2.678 0.376 - 1TET C18 20 1.395 2.793 0.298 - 1TET C19 21 1.368 2.538 0.306 - 1TET N1 22 1.497 2.510 0.253 - 1TET C20 23 1.263 2.529 0.193 - 1TET C21 24 1.110 3.057 0.333 - 1TET C22 25 0.984 3.075 0.390 - 1TET H1 26 1.016 3.405 0.484 - 1TET H2 27 1.236 3.363 0.412 - 1TET H3 28 1.620 2.964 0.197 - 1TET H4 29 1.749 3.340 0.026 - 1TET H5 30 1.673 3.271 -0.120 - 1TET H6 31 1.836 3.221 -0.070 - 1TET H7 32 1.509 3.348 0.044 - 1TET H8 33 1.309 3.351 0.177 - 1TET H9 34 1.393 3.032 0.536 - 1TET H10 35 1.355 2.824 0.683 - 1TET H11 36 1.343 2.607 0.582 - 1TET H12 37 1.405 2.793 0.191 - 1TET H13 38 1.344 2.458 0.377 - 1TET H14 39 1.531 2.579 0.187 - 1TET H15 40 1.233 2.425 0.179 - 1TET H16 41 1.310 2.567 0.101 - 1TET H17 42 1.180 2.593 0.225 - 1TET H18 43 1.139 2.966 0.282 - 1TET H19 44 0.921 2.987 0.393 - 2TET C23 45 1.595 2.434 0.313 - 2TET O3 46 1.565 2.388 0.421 - 2TET C24 47 1.734 2.417 0.259 - 2TET C25 48 1.759 2.444 0.125 - 2TET C26 49 1.892 2.434 0.079 - 2TET C27 50 2.000 2.386 0.160 - 2TET C28 51 2.142 2.364 0.118 - 2TET C29 52 2.211 2.453 0.033 - 2TET C30 53 2.346 2.419 0.000 - 2TET C31 54 2.418 2.308 0.049 - 2TET O4 55 2.551 2.306 0.016 - 2TET C32 56 2.639 2.203 0.066 - 2TET C33 57 2.352 2.226 0.138 - 2TET C34 58 2.214 2.252 0.165 - 2TET C35 59 2.151 2.577 -0.029 - 2TET C36 60 2.170 2.609 -0.166 - 2TET C37 61 2.103 2.717 -0.220 - 2TET C38 62 2.016 2.798 -0.147 - 2TET C39 63 1.999 2.764 -0.011 - 2TET C40 64 2.074 2.664 0.048 - 2TET C41 65 1.875 2.821 0.064 - 2TET N2 66 1.761 2.841 -0.025 - 2TET C42 67 1.920 2.960 0.126 - 2TET C43 68 1.968 2.355 0.296 - 2TET C44 69 1.834 2.364 0.340 - 2TET H20 70 1.677 2.473 0.060 - 2TET H21 71 1.913 2.454 -0.026 - 2TET H22 72 2.402 2.486 -0.064 - 2TET H23 73 2.663 2.226 0.171 - 2TET H24 74 2.731 2.198 0.007 - 2TET H25 75 2.588 2.107 0.061 - 2TET H26 76 2.398 2.138 0.183 - 2TET H27 77 2.166 2.179 0.229 - 2TET H28 78 2.228 2.540 -0.228 - 2TET H29 79 2.107 2.728 -0.327 - 2TET H30 80 1.954 2.869 -0.202 - 2TET H31 81 2.049 2.642 0.151 - 2TET H32 82 1.857 2.749 0.145 - 2TET H33 83 1.772 2.906 -0.103 - 2TET H34 84 2.007 2.936 0.188 - 2TET H35 85 1.835 2.993 0.186 - 2TET H36 86 1.951 3.037 0.055 - 2TET H37 87 2.048 2.313 0.357 - 2TET H38 88 1.809 2.337 0.443 - 3TET C45 89 1.642 2.773 -0.010 - 3TET O5 90 1.620 2.701 0.087 - 3TET C46 91 1.540 2.777 -0.118 - 3TET C47 92 1.456 2.671 -0.145 - 3TET C48 93 1.359 2.684 -0.245 - 3TET C49 94 1.351 2.795 -0.330 - 3TET C50 95 1.243 2.799 -0.425 - 3TET C51 96 1.262 2.842 -0.557 - 3TET C52 97 1.148 2.867 -0.637 - 3TET C53 98 1.022 2.822 -0.601 - 3TET O6 99 0.933 2.837 -0.701 - 3TET C54 100 0.800 2.823 -0.656 - 3TET C55 101 0.999 2.768 -0.473 - 3TET C56 102 1.111 2.762 -0.385 - 3TET C57 103 1.389 2.885 -0.615 - 3TET C58 104 1.501 2.800 -0.609 - 3TET C59 105 1.623 2.830 -0.673 - 3TET C60 106 1.636 2.954 -0.734 - 3TET C61 107 1.528 3.037 -0.746 - 3TET C62 108 1.402 3.004 -0.684 - 3TET C63 109 1.547 3.171 -0.813 - 3TET N3 110 1.520 3.269 -0.710 - 3TET C64 111 1.453 3.190 -0.931 - 3TET C65 112 1.448 2.892 -0.313 - 3TET C66 113 1.539 2.886 -0.206 - 3TET H39 114 1.462 2.582 -0.083 - 3TET H40 115 1.294 2.598 -0.262 - 3TET H41 116 1.151 2.898 -0.740 - 3TET H42 117 0.779 2.896 -0.579 - 3TET H43 118 0.777 2.720 -0.626 - 3TET H44 119 0.734 2.853 -0.738 - 3TET H45 120 0.905 2.726 -0.440 - 3TET H46 121 1.098 2.722 -0.284 - 3TET H47 122 1.499 2.708 -0.552 - 3TET H48 123 1.702 2.755 -0.664 - 3TET H49 124 1.735 2.974 -0.773 - 3TET H50 125 1.321 3.077 -0.684 - 3TET H51 126 1.644 3.187 -0.861 - 3TET H52 127 1.427 3.265 -0.671 - 3TET H53 128 1.486 3.272 -0.994 - 3TET H54 129 1.352 3.202 -0.892 - 3TET H55 130 1.456 3.107 -1.001 - 3TET H56 131 1.447 2.985 -0.368 - 3TET H57 132 1.598 2.975 -0.188 - 4TET C67 133 1.627 3.323 -0.635 - 4TET O7 134 1.743 3.313 -0.674 - 4TET C68 135 1.597 3.388 -0.504 - 4TET C69 136 1.672 3.492 -0.454 - 4TET C70 137 1.649 3.553 -0.336 - 4TET C71 138 1.548 3.509 -0.255 - 4TET C72 139 1.513 3.581 -0.123 - 4TET C73 140 1.378 3.611 -0.085 - 4TET C74 141 1.356 3.651 0.048 - 4TET C75 142 1.461 3.671 0.129 - 4TET O8 143 1.419 3.710 0.257 - 4TET C76 144 1.516 3.744 0.349 - 4TET C77 145 1.595 3.653 0.087 - 4TET C78 146 1.622 3.600 -0.039 - 4TET C79 147 1.258 3.597 -0.166 - 4TET C80 148 1.138 3.551 -0.115 - 4TET C81 149 1.029 3.540 -0.206 - 4TET C82 150 1.030 3.586 -0.335 - 4TET C83 151 1.157 3.638 -0.381 - 4TET C84 152 1.266 3.644 -0.295 - 4TET C85 153 1.168 3.679 -0.529 - 4TET N4 154 1.246 3.579 -0.603 - 4TET C86 155 1.221 3.819 -0.545 - 4TET C87 156 1.462 3.401 -0.309 - 4TET C88 157 1.487 3.340 -0.430 - 4TET H58 158 1.757 3.531 -0.512 - 4TET H59 159 1.708 3.640 -0.307 - 4TET H60 160 1.256 3.677 0.083 - 4TET H61 161 1.576 3.831 0.319 - 4TET H62 162 1.576 3.657 0.376 - 4TET H63 163 1.466 3.775 0.442 - 4TET H64 164 1.674 3.681 0.157 - 4TET H65 165 1.721 3.573 -0.073 - 4TET H66 166 1.121 3.514 -0.014 - 4TET H67 167 0.942 3.495 -0.162 - 4TET H68 168 0.946 3.570 -0.402 - 4TET H69 169 1.361 3.687 -0.326 - 4TET H70 170 1.071 3.679 -0.577 - 4TET H71 171 1.349 3.581 -0.600 - 4TET H72 172 1.205 3.852 -0.648 - 4TET H73 173 1.328 3.822 -0.527 - 4TET H74 174 1.174 3.893 -0.479 - 4TET H75 175 1.377 3.366 -0.251 - 4TET H76 176 1.428 3.252 -0.451 - 5CAP C89 177 0.638 3.122 0.642 - 5CAP O9 178 0.753 3.108 0.562 - 5CAP H77 179 0.560 3.172 0.583 - 5CAP H78 180 0.652 3.190 0.727 - 5CAP H79 181 0.597 3.028 0.677 - 6CAP C90 182 0.882 3.281 -0.539 - 6CAP C91 183 1.025 3.285 -0.591 - 6CAP C92 184 1.030 3.209 -0.726 - 6CAP C93 185 1.120 3.217 -0.481 - 6CAP O10 186 1.065 3.427 -0.600 - 6CAP C94 187 1.188 3.457 -0.634 - 6CAP O11 188 1.264 3.388 -0.698 - 6CAP H80 189 0.823 3.335 -0.613 - 6CAP H81 190 0.873 3.340 -0.446 - 6CAP H82 191 0.841 3.183 -0.512 - 6CAP H83 192 0.960 3.125 -0.727 - 6CAP H84 193 1.128 3.166 -0.752 - 6CAP H85 194 0.993 3.281 -0.798 - 6CAP H86 195 1.125 3.279 -0.391 - 6CAP H87 196 1.090 3.112 -0.469 - 6CAP H88 197 1.216 3.216 -0.532 - 4.35595 4.35595 4.35595 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194000.0 - 197 - 1TET C1 1 1.305 2.342 0.697 - 1TET O1 2 1.241 2.248 0.747 - 1TET C2 3 1.292 2.353 0.549 - 1TET C3 4 1.356 2.452 0.472 - 1TET C4 5 1.337 2.459 0.330 - 1TET C5 6 1.251 2.372 0.262 - 1TET C6 7 1.227 2.383 0.121 - 1TET C7 8 1.329 2.373 0.023 - 1TET C8 9 1.291 2.375 -0.114 - 1TET C9 10 1.160 2.400 -0.159 - 1TET O2 11 1.133 2.402 -0.292 - 1TET C10 12 1.011 2.465 -0.335 - 1TET C11 13 1.064 2.414 -0.057 - 1TET C12 14 1.096 2.401 0.079 - 1TET C13 15 1.473 2.345 0.058 - 1TET C14 16 1.503 2.229 0.134 - 1TET C15 17 1.637 2.195 0.150 - 1TET C16 18 1.737 2.260 0.085 - 1TET C17 19 1.709 2.377 0.016 - 1TET C18 20 1.573 2.417 0.002 - 1TET C19 21 1.820 2.451 -0.051 - 1TET N1 22 1.803 2.591 -0.040 - 1TET C20 23 1.820 2.408 -0.203 - 1TET C21 24 1.195 2.270 0.339 - 1TET C22 25 1.217 2.257 0.477 - 1TET H1 26 1.414 2.527 0.523 - 1TET H2 27 1.373 2.539 0.266 - 1TET H3 28 1.368 2.356 -0.188 - 1TET H4 29 1.000 2.564 -0.287 - 1TET H5 30 0.927 2.403 -0.303 - 1TET H6 31 1.006 2.476 -0.443 - 1TET H7 32 0.959 2.434 -0.076 - 1TET H8 33 1.017 2.408 0.154 - 1TET H9 34 1.428 2.169 0.184 - 1TET H10 35 1.655 2.106 0.211 - 1TET H11 36 1.841 2.243 0.109 - 1TET H12 37 1.546 2.512 -0.043 - 1TET H13 38 1.917 2.422 -0.008 - 1TET H14 39 1.760 2.640 -0.118 - 1TET H15 40 1.810 2.299 -0.203 - 1TET H16 41 1.907 2.451 -0.253 - 1TET H17 42 1.735 2.453 -0.255 - 1TET H18 43 1.137 2.199 0.280 - 1TET H19 44 1.187 2.168 0.532 - 2TET C23 45 1.868 2.667 0.053 - 2TET O3 46 1.949 2.616 0.132 - 2TET C24 47 1.851 2.815 0.053 - 2TET C25 48 1.946 2.898 0.109 - 2TET C26 49 1.934 3.036 0.106 - 2TET C27 50 1.821 3.099 0.046 - 2TET C28 51 1.830 3.243 0.023 - 2TET C29 52 1.737 3.337 0.081 - 2TET C30 53 1.734 3.463 0.023 - 2TET C31 54 1.816 3.505 -0.082 - 2TET O4 55 1.793 3.629 -0.131 - 2TET C32 56 1.903 3.696 -0.193 - 2TET C33 57 1.906 3.414 -0.138 - 2TET C34 58 1.911 3.283 -0.084 - 2TET C35 59 1.643 3.298 0.186 - 2TET C36 60 1.680 3.207 0.290 - 2TET C37 61 1.583 3.183 0.390 - 2TET C38 62 1.459 3.243 0.401 - 2TET C39 63 1.417 3.317 0.291 - 2TET C40 64 1.509 3.348 0.191 - 2TET C41 65 1.273 3.362 0.283 - 2TET N2 66 1.225 3.360 0.146 - 2TET C42 67 1.255 3.498 0.363 - 2TET C43 68 1.719 3.017 -0.005 - 2TET C44 69 1.742 2.880 -0.004 - 2TET H20 70 2.034 2.852 0.153 - 2TET H21 71 2.017 3.088 0.152 - 2TET H22 72 1.669 3.539 0.062 - 2TET H23 73 1.928 3.652 -0.291 - 2TET H24 74 1.991 3.687 -0.128 - 2TET H25 75 1.876 3.802 -0.204 - 2TET H26 76 1.962 3.445 -0.226 - 2TET H27 77 1.973 3.208 -0.130 - 2TET H28 78 1.778 3.166 0.312 - 2TET H29 79 1.595 3.103 0.463 - 2TET H30 80 1.383 3.218 0.475 - 2TET H31 81 1.477 3.421 0.117 - 2TET H32 82 1.213 3.294 0.344 - 2TET H33 83 1.301 3.344 0.080 - 2TET H34 84 1.326 3.570 0.322 - 2TET H35 85 1.280 3.476 0.467 - 2TET H36 86 1.153 3.538 0.363 - 2TET H37 87 1.630 3.056 -0.052 - 2TET H38 88 1.662 2.820 -0.048 - 3TET C45 89 1.099 3.313 0.119 - 3TET O5 90 1.012 3.335 0.205 - 3TET C46 91 1.060 3.240 -0.001 - 3TET C47 92 0.923 3.233 -0.035 - 3TET C48 93 0.881 3.174 -0.150 - 3TET C49 94 0.975 3.130 -0.249 - 3TET C50 95 0.932 3.079 -0.384 - 3TET C51 96 0.990 2.961 -0.430 - 3TET C52 97 0.952 2.912 -0.556 - 3TET C53 98 0.862 2.985 -0.635 - 3TET O6 99 0.833 2.935 -0.758 - 3TET C54 100 0.693 2.913 -0.781 - 3TET C55 101 0.818 3.114 -0.591 - 3TET C56 102 0.848 3.162 -0.465 - 3TET C57 103 1.079 2.876 -0.354 - 3TET C58 104 1.042 2.837 -0.218 - 3TET C59 105 1.124 2.761 -0.140 - 3TET C60 106 1.240 2.704 -0.193 - 3TET C61 107 1.280 2.738 -0.325 - 3TET C62 108 1.195 2.821 -0.405 - 3TET C63 109 1.403 2.674 -0.382 - 3TET N3 110 1.495 2.782 -0.422 - 3TET C64 111 1.371 2.595 -0.507 - 3TET C65 112 1.113 3.134 -0.215 - 3TET C66 113 1.159 3.186 -0.090 - 3TET H39 114 0.847 3.275 0.030 - 3TET H40 115 0.778 3.181 -0.184 - 3TET H41 116 0.995 2.819 -0.593 - 3TET H42 117 0.678 2.813 -0.824 - 3TET H43 118 0.648 2.979 -0.857 - 3TET H44 119 0.631 2.916 -0.691 - 3TET H45 120 0.762 3.178 -0.658 - 3TET H46 121 0.808 3.256 -0.429 - 3TET H47 122 0.952 2.873 -0.170 - 3TET H48 123 1.096 2.745 -0.037 - 3TET H49 124 1.307 2.637 -0.141 - 3TET H50 125 1.239 2.846 -0.501 - 3TET H51 126 1.443 2.599 -0.312 - 3TET H52 127 1.460 2.857 -0.481 - 3TET H53 128 1.328 2.657 -0.586 - 3TET H54 129 1.306 2.510 -0.484 - 3TET H55 130 1.464 2.555 -0.550 - 3TET H56 131 1.188 3.096 -0.282 - 3TET H57 132 1.262 3.178 -0.058 - 4TET C67 133 1.616 2.802 -0.359 - 4TET O7 134 1.658 2.720 -0.274 - 4TET C68 135 1.701 2.918 -0.389 - 4TET C69 136 1.677 3.009 -0.491 - 4TET C70 137 1.764 3.117 -0.519 - 4TET C71 138 1.883 3.142 -0.444 - 4TET C72 139 1.962 3.268 -0.468 - 4TET C73 140 1.908 3.397 -0.510 - 4TET C74 141 2.000 3.501 -0.538 - 4TET C75 142 2.136 3.489 -0.515 - 4TET O8 143 2.226 3.594 -0.525 - 4TET C76 144 2.202 3.673 -0.644 - 4TET C77 145 2.186 3.363 -0.472 - 4TET C78 146 2.100 3.257 -0.453 - 4TET C79 147 1.764 3.420 -0.523 - 4TET C80 148 1.699 3.462 -0.644 - 4TET C81 149 1.563 3.472 -0.651 - 4TET C82 150 1.490 3.444 -0.535 - 4TET C83 151 1.548 3.406 -0.416 - 4TET C84 152 1.687 3.395 -0.406 - 4TET C85 153 1.460 3.371 -0.292 - 4TET N4 154 1.492 3.461 -0.189 - 4TET C86 155 1.496 3.229 -0.246 - 4TET C87 156 1.916 3.041 -0.352 - 4TET C88 157 1.824 2.936 -0.323 - 4TET H58 158 1.588 3.004 -0.553 - 4TET H59 159 1.740 3.187 -0.598 - 4TET H60 160 1.956 3.597 -0.568 - 4TET H61 161 2.173 3.617 -0.733 - 4TET H62 162 2.291 3.728 -0.676 - 4TET H63 163 2.137 3.755 -0.613 - 4TET H64 164 2.288 3.353 -0.439 - 4TET H65 165 2.142 3.164 -0.418 - 4TET H66 166 1.765 3.481 -0.727 - 4TET H67 167 1.512 3.503 -0.741 - 4TET H68 168 1.382 3.453 -0.534 - 4TET H69 169 1.728 3.371 -0.308 - 4TET H70 170 1.354 3.365 -0.318 - 4TET H71 171 1.586 3.501 -0.194 - 4TET H72 172 1.602 3.215 -0.220 - 4TET H73 173 1.469 3.162 -0.328 - 4TET H74 174 1.442 3.197 -0.157 - 4TET H75 175 2.010 3.037 -0.302 - 4TET H76 176 1.857 2.866 -0.246 - 5CAP C89 177 1.419 2.387 0.889 - 5CAP O9 178 1.390 2.425 0.758 - 5CAP H77 179 1.330 2.398 0.952 - 5CAP H78 180 1.502 2.444 0.936 - 5CAP H79 181 1.446 2.283 0.909 - 6CAP C90 182 1.508 3.887 -0.038 - 6CAP C91 183 1.401 3.783 -0.052 - 6CAP C92 184 1.283 3.832 -0.140 - 6CAP C93 185 1.355 3.739 0.082 - 6CAP O10 186 1.468 3.666 -0.104 - 6CAP C94 187 1.403 3.549 -0.139 - 6CAP O11 188 1.287 3.527 -0.119 - 6CAP H80 189 1.557 3.882 0.060 - 6CAP H81 190 1.466 3.988 -0.040 - 6CAP H82 191 1.584 3.888 -0.116 - 6CAP H83 192 1.324 3.858 -0.239 - 6CAP H84 193 1.238 3.920 -0.094 - 6CAP H85 194 1.202 3.762 -0.161 - 6CAP H86 195 1.434 3.683 0.132 - 6CAP H87 196 1.336 3.823 0.149 - 6CAP H88 197 1.267 3.675 0.080 - 4.32128 4.32128 4.32128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196000.0 - 197 - 1TET C1 1 0.962 2.725 0.818 - 1TET O1 2 1.005 2.832 0.774 - 1TET C2 3 0.968 2.595 0.739 - 1TET C3 4 0.967 2.599 0.600 - 1TET C4 5 0.960 2.477 0.531 - 1TET C5 6 0.963 2.357 0.603 - 1TET C6 7 0.964 2.231 0.531 - 1TET C7 8 1.047 2.201 0.417 - 1TET C8 9 1.026 2.087 0.336 - 1TET C9 10 0.925 1.997 0.368 - 1TET O2 11 0.903 1.885 0.290 - 1TET C10 12 0.886 1.759 0.355 - 1TET C11 13 0.852 2.013 0.487 - 1TET C12 14 0.876 2.129 0.567 - 1TET C13 15 1.153 2.297 0.383 - 1TET C14 16 1.260 2.325 0.471 - 1TET C15 17 1.353 2.423 0.449 - 1TET C16 18 1.353 2.493 0.328 - 1TET C17 19 1.271 2.453 0.223 - 1TET C18 20 1.168 2.360 0.256 - 1TET C19 21 1.261 2.530 0.091 - 1TET N1 22 1.388 2.591 0.055 - 1TET C20 23 1.159 2.646 0.103 - 1TET C21 24 0.967 2.359 0.743 - 1TET C22 25 0.975 2.476 0.811 - 1TET H1 26 0.960 2.699 0.558 - 1TET H2 27 0.951 2.487 0.423 - 1TET H3 28 1.092 2.061 0.253 - 1TET H4 29 0.954 1.745 0.440 - 1TET H5 30 0.911 1.686 0.277 - 1TET H6 31 0.783 1.742 0.384 - 1TET H7 32 0.773 1.943 0.514 - 1TET H8 33 0.813 2.137 0.656 - 1TET H9 34 1.252 2.276 0.568 - 1TET H10 35 1.425 2.450 0.526 - 1TET H11 36 1.430 2.566 0.304 - 1TET H12 37 1.091 2.340 0.182 - 1TET H13 38 1.232 2.460 0.013 - 1TET H14 39 1.408 2.687 0.085 - 1TET H15 40 1.186 2.725 0.173 - 1TET H16 41 1.062 2.605 0.135 - 1TET H17 42 1.148 2.693 0.004 - 1TET H18 43 0.957 2.268 0.801 - 1TET H19 44 0.975 2.470 0.920 - 2TET C23 45 1.499 2.530 0.010 - 2TET O3 46 1.495 2.408 -0.003 - 2TET C24 47 1.633 2.595 -0.021 - 2TET C25 48 1.639 2.721 -0.085 - 2TET C26 49 1.763 2.785 -0.105 - 2TET C27 50 1.883 2.731 -0.047 - 2TET C28 51 2.007 2.809 -0.051 - 2TET C29 52 2.022 2.948 -0.028 - 2TET C30 53 2.149 3.009 -0.045 - 2TET C31 54 2.262 2.935 -0.073 - 2TET O4 55 2.387 2.989 -0.081 - 2TET C32 56 2.407 3.114 -0.014 - 2TET C33 57 2.246 2.800 -0.102 - 2TET C34 58 2.120 2.740 -0.092 - 2TET C35 59 1.904 3.023 0.020 - 2TET C36 60 1.857 3.134 -0.056 - 2TET C37 61 1.748 3.204 -0.011 - 2TET C38 62 1.678 3.163 0.101 - 2TET C39 63 1.719 3.049 0.176 - 2TET C40 64 1.830 2.978 0.136 - 2TET C41 65 1.641 2.996 0.286 - 2TET N2 66 1.499 3.039 0.284 - 2TET C42 67 1.707 3.045 0.419 - 2TET C43 68 1.878 2.604 0.003 - 2TET C44 69 1.753 2.533 0.023 - 2TET H20 70 1.547 2.774 -0.109 - 2TET H21 71 1.758 2.873 -0.166 - 2TET H22 72 2.150 3.116 -0.028 - 2TET H23 73 2.386 3.199 -0.080 - 2TET H24 74 2.511 3.124 0.020 - 2TET H25 75 2.347 3.124 0.076 - 2TET H26 76 2.339 2.749 -0.123 - 2TET H27 77 2.122 2.633 -0.113 - 2TET H28 78 1.910 3.159 -0.148 - 2TET H29 79 1.718 3.295 -0.062 - 2TET H30 80 1.594 3.223 0.135 - 2TET H31 81 1.861 2.887 0.186 - 2TET H32 82 1.648 2.887 0.276 - 2TET H33 83 1.481 3.133 0.321 - 2TET H34 84 1.637 3.032 0.502 - 2TET H35 85 1.744 3.147 0.416 - 2TET H36 86 1.788 2.973 0.435 - 2TET H37 87 1.973 2.568 0.042 - 2TET H38 88 1.757 2.435 0.069 - 3TET C45 89 1.400 2.973 0.219 - 3TET O5 90 1.421 2.865 0.169 - 3TET C46 91 1.275 3.045 0.167 - 3TET C47 92 1.235 3.166 0.232 - 3TET C48 93 1.117 3.230 0.190 - 3TET C49 94 1.046 3.187 0.075 - 3TET C50 95 0.935 3.268 0.019 - 3TET C51 96 0.926 3.303 -0.120 - 3TET C52 97 0.818 3.385 -0.156 - 3TET C53 98 0.716 3.429 -0.070 - 3TET O6 99 0.606 3.501 -0.105 - 3TET C54 100 0.608 3.564 -0.232 - 3TET C55 101 0.725 3.387 0.064 - 3TET C56 102 0.837 3.314 0.108 - 3TET C57 103 1.026 3.262 -0.223 - 3TET C58 104 0.981 3.218 -0.352 - 3TET C59 105 1.068 3.199 -0.453 - 3TET C60 106 1.201 3.222 -0.439 - 3TET C61 107 1.250 3.263 -0.314 - 3TET C62 108 1.163 3.281 -0.207 - 3TET C63 109 1.397 3.275 -0.282 - 3TET N3 110 1.459 3.359 -0.376 - 3TET C64 111 1.455 3.136 -0.283 - 3TET C65 112 1.082 3.070 0.014 - 3TET C66 113 1.193 2.994 0.065 - 3TET H39 114 1.291 3.199 0.318 - 3TET H40 115 1.080 3.317 0.244 - 3TET H41 116 0.826 3.417 -0.259 - 3TET H42 117 0.697 3.625 -0.239 - 3TET H43 118 0.521 3.630 -0.244 - 3TET H44 119 0.603 3.495 -0.316 - 3TET H45 120 0.649 3.419 0.134 - 3TET H46 121 0.840 3.295 0.214 - 3TET H47 122 0.874 3.209 -0.370 - 3TET H48 123 1.025 3.176 -0.550 - 3TET H49 124 1.279 3.223 -0.514 - 3TET H50 125 1.207 3.313 -0.112 - 3TET H51 126 1.403 3.317 -0.181 - 3TET H52 127 1.516 3.321 -0.452 - 3TET H53 128 1.562 3.153 -0.267 - 3TET H54 129 1.428 3.087 -0.377 - 3TET H55 130 1.408 3.081 -0.201 - 3TET H56 131 1.018 3.028 -0.062 - 3TET H57 132 1.224 2.908 0.008 - 4TET C67 133 1.475 3.499 -0.363 - 4TET O7 134 1.428 3.558 -0.268 - 4TET C68 135 1.574 3.570 -0.448 - 4TET C69 136 1.653 3.675 -0.401 - 4TET C70 137 1.751 3.731 -0.480 - 4TET C71 138 1.770 3.696 -0.617 - 4TET C72 139 1.870 3.763 -0.702 - 4TET C73 140 1.933 3.707 -0.818 - 4TET C74 141 1.997 3.795 -0.907 - 4TET C75 142 2.003 3.932 -0.889 - 4TET O8 143 2.068 3.999 -0.986 - 4TET C76 144 2.067 4.143 -0.986 - 4TET C77 145 1.955 3.988 -0.772 - 4TET C78 146 1.880 3.904 -0.685 - 4TET C79 147 1.936 3.566 -0.851 - 4TET C80 148 1.920 3.523 -0.985 - 4TET C81 149 1.922 3.383 -1.018 - 4TET C82 150 1.936 3.289 -0.908 - 4TET C83 151 1.952 3.334 -0.776 - 4TET C84 152 1.949 3.472 -0.749 - 4TET C85 153 1.954 3.237 -0.666 - 4TET N4 154 1.824 3.251 -0.602 - 4TET C86 155 2.085 3.257 -0.588 - 4TET C87 156 1.679 3.602 -0.672 - 4TET C88 157 1.593 3.532 -0.584 - 4TET H58 158 1.643 3.699 -0.295 - 4TET H59 159 1.816 3.808 -0.442 - 4TET H60 160 2.048 3.754 -0.992 - 4TET H61 161 1.966 4.179 -1.011 - 4TET H62 162 2.129 4.177 -1.069 - 4TET H63 163 2.103 4.188 -0.893 - 4TET H64 164 1.957 4.094 -0.750 - 4TET H65 165 1.827 3.954 -0.605 - 4TET H66 166 1.907 3.597 -1.063 - 4TET H67 167 1.912 3.339 -1.117 - 4TET H68 168 1.928 3.184 -0.933 - 4TET H69 169 1.954 3.510 -0.648 - 4TET H70 170 1.955 3.137 -0.712 - 4TET H71 171 1.813 3.326 -0.533 - 4TET H72 172 2.089 3.345 -0.524 - 4TET H73 173 2.179 3.258 -0.641 - 4TET H74 174 2.090 3.167 -0.524 - 4TET H75 175 1.683 3.584 -0.778 - 4TET H76 176 1.527 3.459 -0.630 - 5CAP C89 177 0.907 2.819 1.035 - 5CAP O9 178 0.895 2.710 0.934 - 5CAP H77 179 0.890 2.918 0.991 - 5CAP H78 180 1.006 2.812 1.080 - 5CAP H79 181 0.844 2.797 1.123 - 6CAP C90 182 1.534 3.123 -0.856 - 6CAP C91 183 1.608 3.014 -0.776 - 6CAP C92 184 1.655 2.910 -0.884 - 6CAP C93 185 1.524 2.937 -0.675 - 6CAP O10 186 1.729 3.064 -0.713 - 6CAP C94 187 1.717 3.169 -0.622 - 6CAP O11 188 1.610 3.201 -0.566 - 6CAP H80 189 1.497 3.194 -0.782 - 6CAP H81 190 1.450 3.085 -0.916 - 6CAP H82 191 1.600 3.179 -0.923 - 6CAP H83 192 1.704 2.824 -0.839 - 6CAP H84 193 1.716 2.964 -0.955 - 6CAP H85 194 1.575 2.857 -0.937 - 6CAP H86 195 1.587 2.890 -0.599 - 6CAP H87 196 1.460 3.007 -0.620 - 6CAP H88 197 1.457 2.865 -0.724 - 4.33057 4.33057 4.33057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202000.0 - 197 - 1TET C1 1 1.597 2.918 -0.039 - 1TET O1 2 1.590 2.797 -0.064 - 1TET C2 3 1.501 2.967 0.063 - 1TET C3 4 1.393 2.896 0.114 - 1TET C4 5 1.297 2.955 0.195 - 1TET C5 6 1.312 3.084 0.236 - 1TET C6 7 1.217 3.155 0.319 - 1TET C7 8 1.250 3.224 0.434 - 1TET C8 9 1.152 3.306 0.493 - 1TET C9 10 1.019 3.320 0.447 - 1TET O2 11 0.917 3.394 0.506 - 1TET C10 12 0.949 3.475 0.617 - 1TET C11 13 0.984 3.243 0.334 - 1TET C12 14 1.085 3.163 0.272 - 1TET C13 15 1.377 3.209 0.509 - 1TET C14 16 1.445 3.322 0.555 - 1TET C15 17 1.548 3.308 0.644 - 1TET C16 18 1.586 3.179 0.684 - 1TET C17 19 1.527 3.067 0.629 - 1TET C18 20 1.417 3.081 0.542 - 1TET C19 21 1.582 2.924 0.657 - 1TET N1 22 1.624 2.870 0.530 - 1TET C20 23 1.478 2.835 0.728 - 1TET C21 24 1.430 3.154 0.195 - 1TET C22 25 1.514 3.095 0.104 - 1TET H1 26 1.377 2.794 0.084 - 1TET H2 27 1.211 2.893 0.223 - 1TET H3 28 1.179 3.369 0.576 - 1TET H4 29 1.024 3.550 0.592 - 1TET H5 30 0.986 3.407 0.695 - 1TET H6 31 0.863 3.532 0.654 - 1TET H7 32 0.885 3.245 0.288 - 1TET H8 33 1.050 3.113 0.182 - 1TET H9 34 1.414 3.422 0.525 - 1TET H10 35 1.607 3.388 0.688 - 1TET H11 36 1.663 3.166 0.761 - 1TET H12 37 1.370 3.001 0.485 - 1TET H13 38 1.666 2.937 0.725 - 1TET H14 39 1.604 2.927 0.448 - 1TET H15 40 1.404 2.796 0.657 - 1TET H16 41 1.433 2.897 0.805 - 1TET H17 42 1.536 2.754 0.775 - 1TET H18 43 1.448 3.256 0.228 - 1TET H19 44 1.591 3.163 0.070 - 2TET C23 45 1.722 2.778 0.512 - 2TET O3 46 1.773 2.729 0.615 - 2TET C24 47 1.786 2.759 0.380 - 2TET C25 48 1.864 2.642 0.358 - 2TET C26 49 1.935 2.627 0.245 - 2TET C27 50 1.933 2.723 0.140 - 2TET C28 51 2.033 2.712 0.027 - 2TET C29 52 2.034 2.600 -0.060 - 2TET C30 53 2.123 2.601 -0.171 - 2TET C31 54 2.203 2.711 -0.199 - 2TET O4 55 2.283 2.700 -0.312 - 2TET C32 56 2.361 2.818 -0.355 - 2TET C33 57 2.189 2.825 -0.120 - 2TET C34 58 2.107 2.826 -0.008 - 2TET C35 59 1.947 2.483 -0.052 - 2TET C36 60 2.005 2.352 -0.062 - 2TET C37 61 1.922 2.239 -0.056 - 2TET C38 62 1.784 2.259 -0.045 - 2TET C39 63 1.727 2.386 -0.023 - 2TET C40 64 1.807 2.496 -0.039 - 2TET C41 65 1.578 2.405 0.015 - 2TET N2 66 1.511 2.479 -0.089 - 2TET C42 67 1.554 2.473 0.149 - 2TET C43 68 1.862 2.839 0.164 - 2TET C44 69 1.783 2.858 0.279 - 2TET H20 70 1.874 2.570 0.439 - 2TET H21 71 2.004 2.543 0.244 - 2TET H22 72 2.128 2.512 -0.234 - 2TET H23 73 2.435 2.833 -0.276 - 2TET H24 74 2.293 2.902 -0.370 - 2TET H25 75 2.407 2.800 -0.452 - 2TET H26 76 2.251 2.909 -0.153 - 2TET H27 77 2.111 2.913 0.056 - 2TET H28 78 2.112 2.338 -0.077 - 2TET H29 79 1.964 2.139 -0.049 - 2TET H30 80 1.722 2.169 -0.033 - 2TET H31 81 1.759 2.593 -0.030 - 2TET H32 82 1.537 2.306 0.038 - 2TET H33 83 1.542 2.574 -0.105 - 2TET H34 84 1.453 2.459 0.186 - 2TET H35 85 1.582 2.579 0.151 - 2TET H36 86 1.619 2.427 0.224 - 2TET H37 87 1.857 2.907 0.080 - 2TET H38 88 1.726 2.950 0.296 - 3TET C45 89 1.449 2.409 -0.196 - 3TET O5 90 1.419 2.291 -0.185 - 3TET C46 91 1.402 2.489 -0.317 - 3TET C47 92 1.428 2.629 -0.331 - 3TET C48 93 1.395 2.696 -0.446 - 3TET C49 94 1.327 2.632 -0.548 - 3TET C50 95 1.281 2.701 -0.671 - 3TET C51 96 1.358 2.802 -0.739 - 3TET C52 97 1.304 2.879 -0.843 - 3TET C53 98 1.180 2.840 -0.900 - 3TET O6 99 1.149 2.911 -1.010 - 3TET C54 100 1.034 2.869 -1.080 - 3TET C55 101 1.107 2.733 -0.843 - 3TET C56 102 1.154 2.669 -0.727 - 3TET C57 103 1.503 2.828 -0.700 - 3TET C58 104 1.595 2.720 -0.689 - 3TET C59 105 1.720 2.737 -0.639 - 3TET C60 106 1.759 2.866 -0.595 - 3TET C61 107 1.676 2.980 -0.610 - 3TET C62 108 1.549 2.958 -0.664 - 3TET C63 109 1.723 3.118 -0.573 - 3TET N3 110 1.643 3.179 -0.467 - 3TET C64 111 1.719 3.211 -0.698 - 3TET C65 112 1.304 2.491 -0.538 - 3TET C66 113 1.343 2.420 -0.428 - 3TET H39 114 1.478 2.690 -0.257 - 3TET H40 115 1.411 2.803 -0.454 - 3TET H41 116 1.358 2.961 -0.889 - 3TET H42 117 1.050 2.770 -1.123 - 3TET H43 118 1.005 2.941 -1.159 - 3TET H44 119 0.945 2.864 -1.017 - 3TET H45 120 1.017 2.688 -0.884 - 3TET H46 121 1.092 2.591 -0.683 - 3TET H47 122 1.561 2.618 -0.704 - 3TET H48 123 1.789 2.654 -0.627 - 3TET H49 124 1.864 2.874 -0.569 - 3TET H50 125 1.474 3.036 -0.671 - 3TET H51 126 1.828 3.112 -0.540 - 3TET H52 127 1.546 3.152 -0.454 - 3TET H53 128 1.789 3.176 -0.775 - 3TET H54 129 1.755 3.310 -0.670 - 3TET H55 130 1.617 3.219 -0.735 - 3TET H56 131 1.248 2.438 -0.614 - 3TET H57 132 1.320 2.314 -0.423 - 4TET C67 133 1.700 3.261 -0.367 - 4TET O7 134 1.818 3.301 -0.385 - 4TET C68 135 1.616 3.325 -0.262 - 4TET C69 136 1.648 3.442 -0.201 - 4TET C70 137 1.570 3.495 -0.100 - 4TET C71 138 1.460 3.434 -0.046 - 4TET C72 139 1.399 3.488 0.073 - 4TET C73 140 1.259 3.509 0.077 - 4TET C74 141 1.203 3.565 0.195 - 4TET C75 142 1.282 3.595 0.308 - 4TET O8 143 1.213 3.653 0.418 - 4TET C76 144 1.295 3.735 0.500 - 4TET C77 145 1.417 3.574 0.298 - 4TET C78 146 1.478 3.508 0.182 - 4TET C79 147 1.167 3.488 -0.042 - 4TET C80 148 1.054 3.407 -0.012 - 4TET C81 149 0.977 3.360 -0.119 - 4TET C82 150 1.012 3.394 -0.253 - 4TET C83 151 1.116 3.483 -0.284 - 4TET C84 152 1.193 3.529 -0.173 - 4TET C85 153 1.158 3.516 -0.422 - 4TET N4 154 1.257 3.418 -0.467 - 4TET C86 155 1.219 3.655 -0.446 - 4TET C87 156 1.422 3.315 -0.106 - 4TET C88 157 1.493 3.267 -0.219 - 4TET H58 158 1.729 3.502 -0.241 - 4TET H59 159 1.599 3.595 -0.069 - 4TET H60 160 1.096 3.583 0.198 - 4TET H61 161 1.236 3.791 0.573 - 4TET H62 162 1.358 3.800 0.438 - 4TET H63 163 1.362 3.664 0.551 - 4TET H64 164 1.478 3.598 0.384 - 4TET H65 165 1.585 3.491 0.187 - 4TET H66 166 1.033 3.382 0.091 - 4TET H67 167 0.887 3.299 -0.115 - 4TET H68 168 0.941 3.355 -0.326 - 4TET H69 169 1.274 3.600 -0.186 - 4TET H70 170 1.069 3.514 -0.486 - 4TET H71 171 1.341 3.403 -0.413 - 4TET H72 172 1.208 3.683 -0.551 - 4TET H73 173 1.325 3.653 -0.418 - 4TET H74 174 1.158 3.723 -0.384 - 4TET H75 175 1.330 3.272 -0.070 - 4TET H76 176 1.448 3.175 -0.256 - 5CAP C89 177 1.777 2.941 -0.185 - 5CAP O9 178 1.682 3.003 -0.096 - 5CAP H77 179 1.734 2.926 -0.284 - 5CAP H78 180 1.815 2.847 -0.145 - 5CAP H79 181 1.855 3.018 -0.194 - 6CAP C90 182 1.183 3.252 -0.830 - 6CAP C91 183 1.073 3.248 -0.726 - 6CAP C92 184 1.052 3.106 -0.668 - 6CAP C93 185 0.937 3.286 -0.777 - 6CAP O10 186 1.106 3.331 -0.619 - 6CAP C94 187 1.226 3.318 -0.555 - 6CAP O11 188 1.301 3.218 -0.558 - 6CAP H80 189 1.152 3.210 -0.926 - 6CAP H81 190 1.272 3.195 -0.801 - 6CAP H82 191 1.207 3.357 -0.845 - 6CAP H83 192 0.983 3.106 -0.583 - 6CAP H84 193 1.143 3.051 -0.644 - 6CAP H85 194 1.006 3.042 -0.744 - 6CAP H86 195 0.866 3.275 -0.695 - 6CAP H87 196 0.937 3.387 -0.815 - 6CAP H88 197 0.913 3.219 -0.860 - 4.33731 4.33731 4.33731 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216000.0 - 197 - 1TET C1 1 1.242 3.099 0.216 - 1TET O1 2 1.300 3.089 0.102 - 1TET C2 3 1.198 2.969 0.283 - 1TET C3 4 1.223 2.842 0.229 - 1TET C4 5 1.172 2.730 0.286 - 1TET C5 6 1.085 2.730 0.398 - 1TET C6 7 1.012 2.614 0.449 - 1TET C7 8 1.041 2.565 0.579 - 1TET C8 9 0.961 2.456 0.627 - 1TET C9 10 0.861 2.397 0.549 - 1TET O2 11 0.788 2.295 0.611 - 1TET C10 12 0.688 2.230 0.538 - 1TET C11 13 0.839 2.441 0.418 - 1TET C12 14 0.913 2.553 0.370 - 1TET C13 15 1.156 2.598 0.662 - 1TET C14 16 1.143 2.619 0.798 - 1TET C15 17 1.247 2.657 0.880 - 1TET C16 18 1.373 2.663 0.829 - 1TET C17 19 1.401 2.645 0.692 - 1TET C18 20 1.290 2.610 0.608 - 1TET C19 21 1.536 2.672 0.629 - 1TET N1 22 1.527 2.813 0.574 - 1TET C20 23 1.561 2.568 0.523 - 1TET C21 24 1.071 2.858 0.454 - 1TET C22 25 1.121 2.977 0.400 - 1TET H1 26 1.282 2.834 0.139 - 1TET H2 27 1.180 2.636 0.232 - 1TET H3 28 0.975 2.409 0.724 - 1TET H4 29 0.601 2.296 0.545 - 1TET H5 30 0.664 2.133 0.581 - 1TET H6 31 0.724 2.220 0.434 - 1TET H7 32 0.765 2.405 0.348 - 1TET H8 33 0.890 2.588 0.270 - 1TET H9 34 1.041 2.626 0.832 - 1TET H10 35 1.228 2.676 0.983 - 1TET H11 36 1.459 2.696 0.888 - 1TET H12 37 1.300 2.592 0.502 - 1TET H13 38 1.611 2.661 0.707 - 1TET H14 39 1.437 2.849 0.541 - 1TET H15 40 1.508 2.585 0.429 - 1TET H16 41 1.540 2.466 0.556 - 1TET H17 42 1.668 2.574 0.498 - 1TET H18 43 1.009 2.869 0.543 - 1TET H19 44 1.103 3.074 0.446 - 2TET C23 45 1.638 2.891 0.547 - 2TET O3 46 1.749 2.846 0.582 - 2TET C24 47 1.616 3.022 0.480 - 2TET C25 48 1.725 3.083 0.413 - 2TET C26 49 1.707 3.207 0.354 - 2TET C27 50 1.587 3.281 0.364 - 2TET C28 51 1.574 3.415 0.305 - 2TET C29 52 1.609 3.436 0.170 - 2TET C30 53 1.589 3.565 0.125 - 2TET C31 54 1.562 3.674 0.213 - 2TET O4 55 1.564 3.797 0.155 - 2TET C32 56 1.615 3.907 0.240 - 2TET C33 57 1.526 3.646 0.344 - 2TET C34 58 1.526 3.518 0.391 - 2TET C35 59 1.673 3.337 0.076 - 2TET C36 60 1.774 3.363 -0.013 - 2TET C37 61 1.811 3.267 -0.110 - 2TET C38 62 1.756 3.140 -0.107 - 2TET C39 63 1.662 3.104 -0.014 - 2TET C40 64 1.616 3.205 0.072 - 2TET C41 65 1.620 2.965 -0.005 - 2TET N2 66 1.495 2.952 -0.081 - 2TET C42 67 1.599 2.905 0.132 - 2TET C43 68 1.482 3.221 0.441 - 2TET C44 69 1.493 3.096 0.494 - 2TET H20 70 1.819 3.030 0.412 - 2TET H21 71 1.779 3.257 0.291 - 2TET H22 72 1.604 3.586 0.019 - 2TET H23 73 1.547 3.938 0.320 - 2TET H24 74 1.643 3.987 0.171 - 2TET H25 75 1.700 3.864 0.295 - 2TET H26 76 1.504 3.726 0.414 - 2TET H27 77 1.512 3.504 0.498 - 2TET H28 78 1.804 3.467 -0.014 - 2TET H29 79 1.880 3.299 -0.188 - 2TET H30 80 1.798 3.077 -0.184 - 2TET H31 81 1.531 3.186 0.137 - 2TET H32 82 1.699 2.903 -0.049 - 2TET H33 83 1.412 2.996 -0.041 - 2TET H34 84 1.692 2.914 0.187 - 2TET H35 85 1.574 2.799 0.123 - 2TET H36 86 1.520 2.965 0.181 - 2TET H37 87 1.390 3.279 0.456 - 2TET H38 88 1.409 3.057 0.550 - 3TET C45 89 1.487 2.902 -0.208 - 3TET O5 90 1.586 2.855 -0.257 - 3TET C46 91 1.359 2.896 -0.273 - 3TET C47 92 1.239 2.940 -0.211 - 3TET C48 93 1.119 2.933 -0.285 - 3TET C49 94 1.109 2.862 -0.408 - 3TET C50 95 0.977 2.835 -0.465 - 3TET C51 96 0.943 2.856 -0.602 - 3TET C52 97 0.812 2.817 -0.644 - 3TET C53 98 0.724 2.751 -0.557 - 3TET O6 99 0.602 2.719 -0.608 - 3TET C54 100 0.532 2.603 -0.560 - 3TET C55 101 0.763 2.726 -0.424 - 3TET C56 102 0.887 2.771 -0.381 - 3TET C57 103 1.028 2.927 -0.695 - 3TET C58 104 1.043 2.881 -0.828 - 3TET C59 105 1.122 2.958 -0.919 - 3TET C60 106 1.186 3.075 -0.869 - 3TET C61 107 1.182 3.118 -0.735 - 3TET C62 108 1.098 3.042 -0.653 - 3TET C63 109 1.265 3.232 -0.682 - 3TET N3 110 1.392 3.172 -0.647 - 3TET C64 111 1.201 3.306 -0.567 - 3TET C65 112 1.231 2.822 -0.472 - 3TET C66 113 1.354 2.849 -0.405 - 3TET H39 114 1.238 2.989 -0.114 - 3TET H40 115 1.028 2.969 -0.238 - 3TET H41 116 0.772 2.840 -0.742 - 3TET H42 117 0.449 2.593 -0.631 - 3TET H43 118 0.487 2.625 -0.462 - 3TET H44 119 0.590 2.511 -0.554 - 3TET H45 120 0.699 2.660 -0.364 - 3TET H46 121 0.912 2.743 -0.279 - 3TET H47 122 0.995 2.791 -0.864 - 3TET H48 123 1.145 2.929 -1.021 - 3TET H49 124 1.244 3.139 -0.937 - 3TET H50 125 1.089 3.073 -0.548 - 3TET H51 126 1.276 3.312 -0.754 - 3TET H52 127 1.401 3.117 -0.562 - 3TET H53 128 1.097 3.334 -0.585 - 3TET H54 129 1.256 3.400 -0.558 - 3TET H55 130 1.211 3.257 -0.468 - 3TET H56 131 1.228 2.772 -0.568 - 3TET H57 132 1.450 2.820 -0.446 - 4TET C67 133 1.499 3.172 -0.732 - 4TET O7 134 1.485 3.242 -0.835 - 4TET C68 135 1.624 3.100 -0.702 - 4TET C69 136 1.728 3.068 -0.798 - 4TET C70 137 1.838 2.991 -0.777 - 4TET C71 138 1.859 2.942 -0.648 - 4TET C72 139 1.976 2.853 -0.621 - 4TET C73 140 2.073 2.871 -0.526 - 4TET C74 141 2.173 2.775 -0.516 - 4TET C75 142 2.187 2.670 -0.609 - 4TET O8 143 2.293 2.589 -0.593 - 4TET C76 144 2.378 2.562 -0.703 - 4TET C77 145 2.094 2.661 -0.715 - 4TET C78 146 1.982 2.748 -0.719 - 4TET C79 147 2.084 2.990 -0.438 - 4TET C80 148 2.094 2.972 -0.296 - 4TET C81 149 2.098 3.076 -0.211 - 4TET C82 150 2.109 3.206 -0.263 - 4TET C83 151 2.091 3.236 -0.395 - 4TET C84 152 2.077 3.127 -0.488 - 4TET C85 153 2.078 3.383 -0.444 - 4TET N4 154 1.947 3.390 -0.507 - 4TET C86 155 2.184 3.408 -0.547 - 4TET C87 156 1.767 2.972 -0.549 - 4TET C88 157 1.653 3.049 -0.571 - 4TET H58 158 1.713 3.119 -0.893 - 4TET H59 159 1.894 2.965 -0.867 - 4TET H60 160 2.254 2.781 -0.443 - 4TET H61 161 2.327 2.523 -0.792 - 4TET H62 162 2.461 2.495 -0.679 - 4TET H63 163 2.419 2.661 -0.730 - 4TET H64 164 2.109 2.570 -0.773 - 4TET H65 165 1.904 2.734 -0.793 - 4TET H66 166 2.087 2.876 -0.248 - 4TET H67 167 2.104 3.053 -0.106 - 4TET H68 168 2.108 3.285 -0.190 - 4TET H69 169 2.062 3.139 -0.595 - 4TET H70 170 2.082 3.460 -0.365 - 4TET H71 171 1.896 3.302 -0.523 - 4TET H72 172 2.284 3.390 -0.508 - 4TET H73 173 2.180 3.514 -0.575 - 4TET H74 174 2.171 3.346 -0.637 - 4TET H75 175 1.783 2.937 -0.447 - 4TET H76 176 1.588 3.064 -0.485 - 5CAP C89 177 1.205 3.333 0.206 - 5CAP O9 178 1.216 3.210 0.283 - 5CAP H77 179 1.171 3.314 0.104 - 5CAP H78 180 1.303 3.383 0.207 - 5CAP H79 181 1.125 3.396 0.244 - 6CAP C90 182 1.516 3.507 -0.554 - 6CAP C91 183 1.645 3.575 -0.509 - 6CAP C92 184 1.638 3.606 -0.354 - 6CAP C93 185 1.662 3.705 -0.581 - 6CAP O10 186 1.743 3.482 -0.550 - 6CAP C94 187 1.867 3.505 -0.513 - 6CAP O11 188 1.915 3.610 -0.482 - 6CAP H80 189 1.426 3.557 -0.515 - 6CAP H81 190 1.515 3.405 -0.513 - 6CAP H82 191 1.515 3.510 -0.664 - 6CAP H83 192 1.719 3.673 -0.325 - 6CAP H84 193 1.638 3.519 -0.288 - 6CAP H85 194 1.542 3.653 -0.335 - 6CAP H86 195 1.750 3.762 -0.550 - 6CAP H87 196 1.655 3.686 -0.688 - 6CAP H88 197 1.579 3.771 -0.554 - 4.31523 4.31523 4.31523 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224000.0 - 197 - 1TET C1 1 1.044 3.430 0.180 - 1TET O1 2 1.069 3.504 0.080 - 1TET C2 3 1.143 3.403 0.287 - 1TET C3 4 1.266 3.469 0.276 - 1TET C4 5 1.352 3.450 0.382 - 1TET C5 6 1.320 3.373 0.498 - 1TET C6 7 1.415 3.354 0.608 - 1TET C7 8 1.453 3.224 0.658 - 1TET C8 9 1.548 3.214 0.762 - 1TET C9 10 1.604 3.322 0.827 - 1TET O2 11 1.697 3.325 0.930 - 1TET C10 12 1.760 3.197 0.958 - 1TET C11 13 1.570 3.446 0.775 - 1TET C12 14 1.476 3.463 0.666 - 1TET C13 15 1.393 3.108 0.591 - 1TET C14 16 1.300 3.044 0.670 - 1TET C15 17 1.240 2.929 0.620 - 1TET C16 18 1.269 2.877 0.490 - 1TET C17 19 1.367 2.942 0.414 - 1TET C18 20 1.434 3.054 0.469 - 1TET C19 21 1.401 2.898 0.271 - 1TET N1 22 1.536 2.867 0.256 - 1TET C20 23 1.356 3.002 0.176 - 1TET C21 24 1.194 3.323 0.513 - 1TET C22 25 1.110 3.335 0.401 - 1TET H1 26 1.293 3.534 0.194 - 1TET H2 27 1.452 3.493 0.373 - 1TET H3 28 1.574 3.112 0.788 - 1TET H4 29 1.834 3.208 1.037 - 1TET H5 30 1.812 3.165 0.866 - 1TET H6 31 1.683 3.121 0.976 - 1TET H7 32 1.612 3.535 0.820 - 1TET H8 33 1.450 3.563 0.632 - 1TET H9 34 1.278 3.080 0.770 - 1TET H10 35 1.168 2.880 0.684 - 1TET H11 36 1.216 2.792 0.449 - 1TET H12 37 1.518 3.105 0.420 - 1TET H13 38 1.345 2.808 0.245 - 1TET H14 39 1.600 2.945 0.236 - 1TET H15 40 1.258 3.037 0.211 - 1TET H16 41 1.354 2.961 0.075 - 1TET H17 42 1.429 3.082 0.184 - 1TET H18 43 1.163 3.273 0.605 - 1TET H19 44 1.010 3.301 0.427 - 2TET C23 45 1.599 2.745 0.279 - 2TET O3 46 1.535 2.650 0.323 - 2TET C24 47 1.748 2.743 0.258 - 2TET C25 48 1.815 2.618 0.269 - 2TET C26 49 1.953 2.611 0.243 - 2TET C27 50 2.024 2.717 0.196 - 2TET C28 51 2.169 2.692 0.151 - 2TET C29 52 2.194 2.589 0.050 - 2TET C30 53 2.325 2.574 0.008 - 2TET C31 54 2.428 2.657 0.048 - 2TET O4 55 2.559 2.636 0.020 - 2TET C32 56 2.597 2.524 -0.059 - 2TET C33 57 2.399 2.764 0.135 - 2TET C34 58 2.271 2.787 0.181 - 2TET C35 59 2.095 2.494 -0.009 - 2TET C36 60 2.117 2.360 0.003 - 2TET C37 61 2.026 2.267 -0.048 - 2TET C38 62 1.903 2.309 -0.103 - 2TET C39 63 1.874 2.446 -0.110 - 2TET C40 64 1.974 2.539 -0.066 - 2TET C41 65 1.738 2.497 -0.158 - 2TET N2 66 1.757 2.607 -0.259 - 2TET C42 67 1.667 2.555 -0.042 - 2TET C43 68 1.958 2.841 0.190 - 2TET C44 69 1.821 2.854 0.217 - 2TET H20 70 1.761 2.528 0.296 - 2TET H21 71 1.999 2.513 0.251 - 2TET H22 72 2.346 2.496 -0.064 - 2TET H23 73 2.565 2.426 -0.024 - 2TET H24 74 2.706 2.530 -0.069 - 2TET H25 75 2.552 2.542 -0.157 - 2TET H26 76 2.486 2.824 0.164 - 2TET H27 77 2.254 2.873 0.246 - 2TET H28 78 2.209 2.328 0.052 - 2TET H29 79 2.049 2.160 -0.043 - 2TET H30 80 1.836 2.230 -0.133 - 2TET H31 81 1.952 2.645 -0.063 - 2TET H32 82 1.681 2.415 -0.200 - 2TET H33 83 1.846 2.656 -0.268 - 2TET H34 84 1.668 2.487 0.044 - 2TET H35 85 1.564 2.581 -0.070 - 2TET H36 86 1.714 2.647 -0.005 - 2TET H37 87 2.016 2.924 0.151 - 2TET H38 88 1.777 2.953 0.209 - 3TET C45 89 1.663 2.636 -0.358 - 3TET O5 90 1.568 2.564 -0.365 - 3TET C46 91 1.683 2.743 -0.453 - 3TET C47 92 1.809 2.794 -0.477 - 3TET C48 93 1.831 2.900 -0.567 - 3TET C49 94 1.721 2.965 -0.621 - 3TET C50 95 1.736 3.089 -0.707 - 3TET C51 96 1.819 3.194 -0.664 - 3TET C52 97 1.836 3.297 -0.750 - 3TET C53 98 1.783 3.308 -0.879 - 3TET O6 99 1.802 3.415 -0.964 - 3TET C54 100 1.848 3.535 -0.907 - 3TET C55 101 1.711 3.197 -0.921 - 3TET C56 102 1.683 3.090 -0.834 - 3TET C57 103 1.877 3.206 -0.537 - 3TET C58 104 2.019 3.218 -0.538 - 3TET C59 105 2.083 3.230 -0.414 - 3TET C60 106 2.005 3.237 -0.294 - 3TET C61 107 1.862 3.236 -0.298 - 3TET C62 108 1.800 3.220 -0.419 - 3TET C63 109 1.785 3.248 -0.165 - 3TET N3 110 1.662 3.171 -0.184 - 3TET C64 111 1.746 3.396 -0.146 - 3TET C65 112 1.592 2.919 -0.596 - 3TET C66 113 1.577 2.803 -0.518 - 3TET H39 114 1.888 2.741 -0.424 - 3TET H40 115 1.927 2.933 -0.605 - 3TET H41 116 1.912 3.369 -0.719 - 3TET H42 117 1.859 3.609 -0.987 - 3TET H43 118 1.943 3.524 -0.856 - 3TET H44 119 1.774 3.577 -0.838 - 3TET H45 120 1.670 3.194 -1.021 - 3TET H46 121 1.629 3.007 -0.879 - 3TET H47 122 2.074 3.194 -0.627 - 3TET H48 123 2.192 3.232 -0.410 - 3TET H49 124 2.051 3.243 -0.196 - 3TET H50 125 1.693 3.212 -0.431 - 3TET H51 126 1.842 3.215 -0.077 - 3TET H52 127 1.589 3.213 -0.242 - 3TET H53 128 1.833 3.461 -0.159 - 3TET H54 129 1.704 3.409 -0.046 - 3TET H55 130 1.674 3.438 -0.217 - 3TET H56 131 1.506 2.972 -0.632 - 3TET H57 132 1.476 2.765 -0.508 - 4TET C67 133 1.646 3.046 -0.140 - 4TET O7 134 1.724 2.990 -0.059 - 4TET C68 135 1.523 2.978 -0.190 - 4TET C69 136 1.475 2.853 -0.140 - 4TET C70 137 1.363 2.783 -0.191 - 4TET C71 138 1.281 2.850 -0.288 - 4TET C72 139 1.153 2.795 -0.342 - 4TET C73 140 1.032 2.874 -0.339 - 4TET C74 141 0.910 2.820 -0.387 - 4TET C75 142 0.904 2.685 -0.433 - 4TET O8 143 0.780 2.644 -0.473 - 4TET C76 144 0.766 2.513 -0.531 - 4TET C77 145 1.022 2.606 -0.433 - 4TET C78 146 1.145 2.669 -0.394 - 4TET C79 147 1.021 3.010 -0.291 - 4TET C80 148 1.058 3.046 -0.160 - 4TET C81 149 1.046 3.173 -0.109 - 4TET C82 150 0.992 3.275 -0.193 - 4TET C83 151 0.965 3.248 -0.331 - 4TET C84 152 0.981 3.118 -0.373 - 4TET C85 153 0.927 3.358 -0.428 - 4TET N4 154 0.808 3.323 -0.496 - 4TET C86 155 1.045 3.370 -0.526 - 4TET C87 156 1.328 2.970 -0.338 - 4TET C88 157 1.447 3.031 -0.296 - 4TET H58 158 1.539 2.816 -0.059 - 4TET H59 159 1.340 2.686 -0.147 - 4TET H60 160 0.814 2.870 -0.376 - 4TET H61 161 0.804 2.435 -0.464 - 4TET H62 162 0.817 2.511 -0.627 - 4TET H63 163 0.659 2.490 -0.531 - 4TET H64 164 1.027 2.501 -0.460 - 4TET H65 165 1.230 2.601 -0.394 - 4TET H66 166 1.094 2.968 -0.094 - 4TET H67 167 1.071 3.187 -0.005 - 4TET H68 168 0.985 3.376 -0.157 - 4TET H69 169 0.954 3.103 -0.477 - 4TET H70 170 0.904 3.456 -0.384 - 4TET H71 171 0.777 3.226 -0.493 - 4TET H72 172 1.027 3.454 -0.596 - 4TET H73 173 1.084 3.283 -0.579 - 4TET H74 174 1.125 3.396 -0.455 - 4TET H75 175 1.265 3.022 -0.409 - 4TET H76 176 1.480 3.119 -0.351 - 5CAP C89 177 0.818 3.383 0.113 - 5CAP O9 178 0.934 3.357 0.191 - 5CAP H77 179 0.820 3.324 0.022 - 5CAP H78 180 0.808 3.491 0.094 - 5CAP H79 181 0.728 3.356 0.170 - 6CAP C90 182 0.388 3.310 -0.687 - 6CAP C91 183 0.498 3.418 -0.667 - 6CAP C92 184 0.446 3.536 -0.585 - 6CAP C93 185 0.546 3.466 -0.808 - 6CAP O10 186 0.605 3.343 -0.599 - 6CAP C94 187 0.715 3.404 -0.554 - 6CAP O11 188 0.751 3.519 -0.578 - 6CAP H80 189 0.412 3.251 -0.776 - 6CAP H81 190 0.289 3.358 -0.697 - 6CAP H82 191 0.372 3.243 -0.603 - 6CAP H83 192 0.424 3.501 -0.484 - 6CAP H84 193 0.353 3.573 -0.627 - 6CAP H85 194 0.517 3.619 -0.575 - 6CAP H86 195 0.464 3.470 -0.880 - 6CAP H87 196 0.597 3.563 -0.808 - 6CAP H88 197 0.619 3.391 -0.840 - 4.33775 4.33775 4.33775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234000.0 - 197 - 1TET C1 1 1.107 3.002 0.135 - 1TET O1 2 1.173 3.104 0.162 - 1TET C2 3 1.104 2.902 0.244 - 1TET C3 4 0.991 2.816 0.273 - 1TET C4 5 0.990 2.729 0.384 - 1TET C5 6 1.103 2.721 0.465 - 1TET C6 7 1.110 2.633 0.579 - 1TET C7 8 1.080 2.489 0.576 - 1TET C8 9 1.075 2.421 0.699 - 1TET C9 10 1.107 2.487 0.817 - 1TET O2 11 1.107 2.405 0.931 - 1TET C10 12 1.120 2.461 1.060 - 1TET C11 13 1.142 2.626 0.817 - 1TET C12 14 1.138 2.691 0.697 - 1TET C13 15 1.062 2.409 0.452 - 1TET C14 16 0.958 2.318 0.442 - 1TET C15 17 0.932 2.257 0.320 - 1TET C16 18 1.012 2.284 0.203 - 1TET C17 19 1.121 2.374 0.209 - 1TET C18 20 1.142 2.423 0.340 - 1TET C19 21 1.200 2.422 0.087 - 1TET N1 22 1.339 2.399 0.110 - 1TET C20 23 1.177 2.572 0.067 - 1TET C21 24 1.217 2.799 0.434 - 1TET C22 25 1.222 2.882 0.322 - 1TET H1 26 0.905 2.816 0.209 - 1TET H2 27 0.899 2.674 0.404 - 1TET H3 28 1.046 2.317 0.695 - 1TET H4 29 1.225 2.468 1.087 - 1TET H5 30 1.068 2.397 1.132 - 1TET H6 31 1.071 2.559 1.068 - 1TET H7 32 1.167 2.672 0.912 - 1TET H8 33 1.166 2.796 0.688 - 1TET H9 34 0.891 2.297 0.524 - 1TET H10 35 0.852 2.185 0.310 - 1TET H11 36 0.990 2.243 0.105 - 1TET H12 37 1.227 2.490 0.348 - 1TET H13 38 1.167 2.366 0.001 - 1TET H14 39 1.366 2.405 0.208 - 1TET H15 40 1.069 2.594 0.074 - 1TET H16 41 1.217 2.603 -0.030 - 1TET H17 42 1.228 2.630 0.144 - 1TET H18 43 1.303 2.791 0.500 - 1TET H19 44 1.316 2.927 0.290 - 2TET C23 45 1.441 2.396 0.012 - 2TET O3 46 1.408 2.397 -0.107 - 2TET C24 47 1.580 2.369 0.055 - 2TET C25 48 1.611 2.350 0.185 - 2TET C26 49 1.745 2.335 0.231 - 2TET C27 50 1.852 2.342 0.139 - 2TET C28 51 1.994 2.313 0.176 - 2TET C29 52 2.065 2.367 0.288 - 2TET C30 53 2.190 2.313 0.320 - 2TET C31 54 2.258 2.224 0.237 - 2TET O4 55 2.370 2.177 0.291 - 2TET C32 56 2.448 2.071 0.224 - 2TET C33 57 2.189 2.178 0.119 - 2TET C34 58 2.058 2.223 0.097 - 2TET C35 59 2.007 2.463 0.383 - 2TET C36 60 2.013 2.434 0.521 - 2TET C37 61 1.950 2.522 0.609 - 2TET C38 62 1.874 2.632 0.562 - 2TET C39 63 1.871 2.664 0.427 - 2TET C40 64 1.939 2.575 0.342 - 2TET C41 65 1.782 2.774 0.372 - 2TET N2 66 1.709 2.725 0.251 - 2TET C42 67 1.869 2.898 0.338 - 2TET C43 68 1.821 2.364 0.003 - 2TET C44 69 1.683 2.380 -0.039 - 2TET H20 70 1.538 2.340 0.265 - 2TET H21 71 1.765 2.317 0.336 - 2TET H22 72 2.245 2.345 0.409 - 2TET H23 73 2.532 2.035 0.284 - 2TET H24 74 2.493 2.110 0.131 - 2TET H25 75 2.386 1.987 0.195 - 2TET H26 76 2.233 2.087 0.079 - 2TET H27 77 2.007 2.170 0.019 - 2TET H28 78 2.066 2.346 0.559 - 2TET H29 79 1.939 2.510 0.717 - 2TET H30 80 1.816 2.696 0.628 - 2TET H31 81 1.937 2.592 0.234 - 2TET H32 82 1.711 2.802 0.449 - 2TET H33 83 1.734 2.631 0.223 - 2TET H34 84 1.812 2.988 0.315 - 2TET H35 85 1.926 2.874 0.248 - 2TET H36 86 1.937 2.911 0.423 - 2TET H37 87 1.898 2.378 -0.072 - 2TET H38 88 1.668 2.395 -0.145 - 3TET C45 89 1.596 2.789 0.207 - 3TET O5 90 1.554 2.886 0.273 - 3TET C46 91 1.564 2.779 0.070 - 3TET C47 92 1.456 2.848 0.014 - 3TET C48 93 1.426 2.838 -0.120 - 3TET C49 94 1.504 2.754 -0.207 - 3TET C50 95 1.476 2.743 -0.351 - 3TET C51 96 1.440 2.851 -0.431 - 3TET C52 97 1.401 2.831 -0.567 - 3TET C53 98 1.416 2.700 -0.624 - 3TET O6 99 1.411 2.672 -0.756 - 3TET C54 100 1.409 2.787 -0.844 - 3TET C55 101 1.461 2.598 -0.547 - 3TET C56 102 1.484 2.613 -0.415 - 3TET C57 103 1.430 2.994 -0.382 - 3TET C58 104 1.542 3.051 -0.312 - 3TET C59 105 1.546 3.181 -0.264 - 3TET C60 106 1.433 3.266 -0.287 - 3TET C61 107 1.322 3.217 -0.358 - 3TET C62 108 1.320 3.081 -0.401 - 3TET C63 109 1.204 3.307 -0.399 - 3TET N3 110 1.237 3.417 -0.494 - 3TET C64 111 1.158 3.372 -0.273 - 3TET C65 112 1.609 2.684 -0.150 - 3TET C66 113 1.643 2.697 -0.018 - 3TET H39 114 1.392 2.906 0.081 - 3TET H40 115 1.329 2.881 -0.145 - 3TET H41 116 1.363 2.916 -0.622 - 3TET H42 117 1.420 2.768 -0.951 - 3TET H43 118 1.490 2.854 -0.814 - 3TET H44 119 1.311 2.836 -0.838 - 3TET H45 120 1.479 2.501 -0.591 - 3TET H46 121 1.515 2.532 -0.350 - 3TET H47 122 1.623 2.979 -0.301 - 3TET H48 123 1.629 3.209 -0.201 - 3TET H49 124 1.436 3.368 -0.249 - 3TET H50 125 1.236 3.042 -0.457 - 3TET H51 126 1.128 3.242 -0.439 - 3TET H52 127 1.307 3.484 -0.464 - 3TET H53 128 1.153 3.304 -0.188 - 3TET H54 129 1.054 3.401 -0.295 - 3TET H55 130 1.214 3.462 -0.247 - 3TET H56 131 1.670 2.616 -0.209 - 3TET H57 132 1.727 2.641 0.022 - 4TET C67 133 1.152 3.458 -0.592 - 4TET O7 134 1.033 3.414 -0.604 - 4TET C68 135 1.194 3.572 -0.672 - 4TET C69 136 1.102 3.657 -0.734 - 4TET C70 137 1.141 3.773 -0.807 - 4TET C71 138 1.279 3.799 -0.833 - 4TET C72 139 1.331 3.905 -0.926 - 4TET C73 140 1.438 3.998 -0.895 - 4TET C74 141 1.483 4.084 -0.999 - 4TET C75 142 1.417 4.088 -1.121 - 4TET O8 143 1.462 4.185 -1.208 - 4TET C76 144 1.397 4.197 -1.333 - 4TET C77 145 1.313 3.994 -1.146 - 4TET C78 146 1.272 3.901 -1.051 - 4TET C79 147 1.503 4.012 -0.759 - 4TET C80 148 1.636 4.049 -0.747 - 4TET C81 149 1.696 4.039 -0.620 - 4TET C82 150 1.624 4.013 -0.506 - 4TET C83 151 1.488 3.982 -0.518 - 4TET C84 152 1.429 3.985 -0.645 - 4TET C85 153 1.404 3.935 -0.397 - 4TET N4 154 1.389 3.789 -0.400 - 4TET C86 155 1.273 4.001 -0.383 - 4TET C87 156 1.374 3.709 -0.774 - 4TET C88 157 1.331 3.603 -0.689 - 4TET H58 158 0.995 3.641 -0.721 - 4TET H59 159 1.077 3.849 -0.850 - 4TET H60 160 1.553 4.162 -0.976 - 4TET H61 161 1.451 4.268 -1.397 - 4TET H62 162 1.294 4.228 -1.312 - 4TET H63 163 1.395 4.101 -1.386 - 4TET H64 164 1.263 3.999 -1.243 - 4TET H65 165 1.187 3.837 -1.077 - 4TET H66 166 1.698 4.078 -0.831 - 4TET H67 167 1.799 4.072 -0.609 - 4TET H68 168 1.666 4.011 -0.406 - 4TET H69 169 1.321 3.972 -0.643 - 4TET H70 170 1.461 3.969 -0.310 - 4TET H71 171 1.323 3.745 -0.465 - 4TET H72 172 1.280 4.110 -0.387 - 4TET H73 173 1.229 3.971 -0.287 - 4TET H74 174 1.210 3.963 -0.466 - 4TET H75 175 1.481 3.715 -0.796 - 4TET H76 176 1.405 3.538 -0.644 - 5CAP C89 177 1.073 3.059 -0.086 - 5CAP O9 178 1.054 2.967 0.025 - 5CAP H77 179 1.009 3.024 -0.167 - 5CAP H78 180 1.178 3.062 -0.118 - 5CAP H79 181 1.032 3.157 -0.061 - 6CAP C90 182 1.778 3.660 -0.460 - 6CAP C91 183 1.725 3.666 -0.313 - 6CAP C92 184 1.824 3.735 -0.217 - 6CAP C93 185 1.713 3.520 -0.265 - 6CAP O10 186 1.607 3.752 -0.312 - 6CAP C94 187 1.494 3.702 -0.369 - 6CAP O11 188 1.472 3.589 -0.407 - 6CAP H80 189 1.700 3.627 -0.530 - 6CAP H81 190 1.858 3.583 -0.460 - 6CAP H82 191 1.816 3.759 -0.485 - 6CAP H83 192 1.827 3.844 -0.229 - 6CAP H84 193 1.928 3.704 -0.226 - 6CAP H85 194 1.804 3.716 -0.112 - 6CAP H86 195 1.683 3.458 -0.351 - 6CAP H87 196 1.811 3.485 -0.232 - 6CAP H88 197 1.647 3.510 -0.178 - 4.34198 4.34198 4.34198 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244000.0 - 197 - 1TET C1 1 1.297 2.774 0.349 - 1TET O1 2 1.307 2.765 0.221 - 1TET C2 3 1.259 2.651 0.424 - 1TET C3 4 1.251 2.645 0.567 - 1TET C4 5 1.185 2.540 0.636 - 1TET C5 6 1.131 2.432 0.561 - 1TET C6 7 1.055 2.330 0.629 - 1TET C7 8 1.099 2.258 0.744 - 1TET C8 9 1.019 2.159 0.795 - 1TET C9 10 0.898 2.111 0.741 - 1TET O2 11 0.838 2.007 0.801 - 1TET C10 12 0.712 1.960 0.754 - 1TET C11 13 0.849 2.184 0.632 - 1TET C12 14 0.928 2.289 0.575 - 1TET C13 15 1.231 2.277 0.809 - 1TET C14 16 1.246 2.290 0.946 - 1TET C15 17 1.377 2.293 0.993 - 1TET C16 18 1.491 2.281 0.912 - 1TET C17 19 1.482 2.263 0.777 - 1TET C18 20 1.350 2.260 0.726 - 1TET C19 21 1.606 2.250 0.686 - 1TET N1 22 1.617 2.370 0.604 - 1TET C20 23 1.610 2.125 0.592 - 1TET C21 24 1.143 2.435 0.420 - 1TET C22 25 1.212 2.541 0.352 - 1TET H1 26 1.296 2.727 0.623 - 1TET H2 27 1.184 2.545 0.744 - 1TET H3 28 1.055 2.111 0.885 - 1TET H4 29 0.634 2.025 0.794 - 1TET H5 30 0.703 1.858 0.790 - 1TET H6 31 0.715 1.952 0.644 - 1TET H7 32 0.753 2.164 0.583 - 1TET H8 33 0.880 2.335 0.490 - 1TET H9 34 1.168 2.295 1.021 - 1TET H10 35 1.390 2.309 1.101 - 1TET H11 36 1.588 2.289 0.961 - 1TET H12 37 1.334 2.255 0.618 - 1TET H13 38 1.691 2.238 0.754 - 1TET H14 39 1.529 2.421 0.593 - 1TET H15 40 1.694 2.130 0.522 - 1TET H16 41 1.518 2.124 0.533 - 1TET H17 42 1.612 2.036 0.656 - 1TET H18 43 1.091 2.363 0.358 - 1TET H19 44 1.218 2.534 0.243 - 2TET C23 45 1.734 2.429 0.550 - 2TET O3 46 1.838 2.368 0.577 - 2TET C24 47 1.731 2.562 0.491 - 2TET C25 48 1.835 2.607 0.405 - 2TET C26 49 1.828 2.737 0.357 - 2TET C27 50 1.722 2.825 0.392 - 2TET C28 51 1.737 2.969 0.348 - 2TET C29 52 1.777 3.004 0.216 - 2TET C30 53 1.793 3.142 0.185 - 2TET C31 54 1.753 3.241 0.277 - 2TET O4 55 1.762 3.379 0.254 - 2TET C32 56 1.871 3.430 0.180 - 2TET C33 57 1.704 3.209 0.399 - 2TET C34 58 1.708 3.075 0.435 - 2TET C35 59 1.769 2.909 0.099 - 2TET C36 60 1.873 2.900 0.011 - 2TET C37 61 1.865 2.815 -0.100 - 2TET C38 62 1.748 2.739 -0.121 - 2TET C39 63 1.641 2.754 -0.031 - 2TET C40 64 1.652 2.840 0.080 - 2TET C41 65 1.522 2.656 -0.040 - 2TET N2 66 1.397 2.721 -0.054 - 2TET C42 67 1.523 2.561 0.083 - 2TET C43 68 1.626 2.783 0.478 - 2TET C44 69 1.630 2.655 0.529 - 2TET H20 70 1.919 2.540 0.383 - 2TET H21 71 1.906 2.776 0.290 - 2TET H22 72 1.807 3.161 0.079 - 2TET H23 73 1.882 3.537 0.201 - 2TET H24 74 1.862 3.421 0.071 - 2TET H25 75 1.961 3.380 0.218 - 2TET H26 76 1.667 3.280 0.471 - 2TET H27 77 1.679 3.047 0.536 - 2TET H28 78 1.963 2.949 0.046 - 2TET H29 79 1.949 2.803 -0.167 - 2TET H30 80 1.736 2.671 -0.205 - 2TET H31 81 1.574 2.851 0.154 - 2TET H32 82 1.542 2.595 -0.128 - 2TET H33 83 1.369 2.774 0.029 - 2TET H34 84 1.503 2.612 0.177 - 2TET H35 85 1.614 2.499 0.076 - 2TET H36 86 1.441 2.491 0.064 - 2TET H37 87 1.555 2.856 0.518 - 2TET H38 88 1.541 2.628 0.586 - 3TET C45 89 1.329 2.749 -0.175 - 3TET O5 90 1.373 2.704 -0.278 - 3TET C46 91 1.209 2.840 -0.176 - 3TET C47 92 1.115 2.819 -0.278 - 3TET C48 93 1.023 2.918 -0.300 - 3TET C49 94 1.008 3.034 -0.213 - 3TET C50 95 0.910 3.136 -0.234 - 3TET C51 96 0.904 3.204 -0.359 - 3TET C52 97 0.800 3.299 -0.370 - 3TET C53 98 0.704 3.321 -0.271 - 3TET O6 99 0.603 3.411 -0.279 - 3TET C54 100 0.576 3.485 -0.406 - 3TET C55 101 0.706 3.247 -0.149 - 3TET C56 102 0.802 3.151 -0.139 - 3TET C57 103 1.011 3.194 -0.461 - 3TET C58 104 0.969 3.172 -0.592 - 3TET C59 105 1.068 3.154 -0.693 - 3TET C60 106 1.200 3.159 -0.657 - 3TET C61 107 1.248 3.178 -0.526 - 3TET C62 108 1.148 3.198 -0.434 - 3TET C63 109 1.396 3.177 -0.475 - 3TET N3 110 1.473 3.290 -0.522 - 3TET C64 111 1.459 3.042 -0.519 - 3TET C65 112 1.091 3.035 -0.105 - 3TET C66 113 1.191 2.939 -0.082 - 3TET H39 114 1.126 2.742 -0.352 - 3TET H40 115 0.968 2.924 -0.393 - 3TET H41 116 0.799 3.354 -0.464 - 3TET H42 117 0.544 3.414 -0.483 - 3TET H43 118 0.657 3.553 -0.434 - 3TET H44 119 0.495 3.556 -0.387 - 3TET H45 120 0.629 3.272 -0.076 - 3TET H46 121 0.812 3.096 -0.045 - 3TET H47 122 0.863 3.164 -0.617 - 3TET H48 123 1.031 3.116 -0.788 - 3TET H49 124 1.274 3.137 -0.733 - 3TET H50 125 1.179 3.216 -0.331 - 3TET H51 126 1.392 3.185 -0.366 - 3TET H52 127 1.509 3.292 -0.617 - 3TET H53 128 1.450 3.035 -0.628 - 3TET H54 129 1.404 2.964 -0.467 - 3TET H55 130 1.566 3.045 -0.498 - 3TET H56 131 1.076 3.121 -0.041 - 3TET H57 132 1.250 2.954 0.007 - 4TET C67 133 1.502 3.403 -0.448 - 4TET O7 134 1.454 3.417 -0.336 - 4TET C68 135 1.583 3.517 -0.502 - 4TET C69 136 1.661 3.587 -0.413 - 4TET C70 137 1.739 3.693 -0.456 - 4TET C71 138 1.727 3.745 -0.586 - 4TET C72 139 1.810 3.865 -0.624 - 4TET C73 140 1.882 3.873 -0.741 - 4TET C74 141 1.937 3.992 -0.782 - 4TET C75 142 1.932 4.108 -0.704 - 4TET O8 143 1.994 4.232 -0.740 - 4TET C76 144 2.050 4.242 -0.871 - 4TET C77 145 1.866 4.096 -0.577 - 4TET C78 146 1.804 3.979 -0.538 - 4TET C79 147 1.903 3.750 -0.829 - 4TET C80 148 1.897 3.757 -0.970 - 4TET C81 149 1.919 3.651 -1.061 - 4TET C82 150 1.955 3.531 -0.996 - 4TET C83 151 1.960 3.519 -0.858 - 4TET C84 152 1.935 3.625 -0.775 - 4TET C85 153 1.989 3.381 -0.804 - 4TET N4 154 1.874 3.331 -0.729 - 4TET C86 155 2.114 3.389 -0.714 - 4TET C87 156 1.646 3.676 -0.675 - 4TET C88 157 1.585 3.556 -0.635 - 4TET H58 158 1.662 3.557 -0.309 - 4TET H59 159 1.799 3.725 -0.372 - 4TET H60 160 1.996 3.999 -0.873 - 4TET H61 161 1.984 4.193 -0.943 - 4TET H62 162 2.145 4.188 -0.884 - 4TET H63 163 2.057 4.342 -0.916 - 4TET H64 164 1.868 4.184 -0.512 - 4TET H65 165 1.752 3.971 -0.443 - 4TET H66 166 1.866 3.845 -1.025 - 4TET H67 167 1.909 3.660 -1.168 - 4TET H68 168 1.971 3.439 -1.052 - 4TET H69 169 1.938 3.612 -0.667 - 4TET H70 170 2.014 3.309 -0.882 - 4TET H71 171 1.851 3.394 -0.652 - 4TET H72 172 2.163 3.292 -0.699 - 4TET H73 173 2.090 3.421 -0.612 - 4TET H74 174 2.194 3.451 -0.757 - 4TET H75 175 1.638 3.708 -0.779 - 4TET H76 176 1.535 3.501 -0.714 - 5CAP C89 177 1.341 3.007 0.341 - 5CAP O9 178 1.295 2.892 0.414 - 5CAP H77 179 1.316 3.099 0.394 - 5CAP H78 180 1.280 3.014 0.250 - 5CAP H79 181 1.448 2.996 0.318 - 6CAP C90 182 1.569 3.098 -0.965 - 6CAP C91 183 1.656 3.221 -1.008 - 6CAP C92 184 1.563 3.347 -1.013 - 6CAP C93 185 1.716 3.208 -1.147 - 6CAP O10 186 1.769 3.250 -0.924 - 6CAP C94 187 1.765 3.279 -0.795 - 6CAP O11 188 1.672 3.251 -0.726 - 6CAP H80 189 1.538 3.106 -0.860 - 6CAP H81 190 1.626 3.008 -0.990 - 6CAP H82 191 1.474 3.100 -1.020 - 6CAP H83 192 1.515 3.368 -0.918 - 6CAP H84 193 1.477 3.333 -1.080 - 6CAP H85 194 1.624 3.431 -1.049 - 6CAP H86 195 1.783 3.121 -1.152 - 6CAP H87 196 1.630 3.194 -1.212 - 6CAP H88 197 1.770 3.300 -1.171 - 4.34413 4.34413 4.34413 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280000.0 - 197 - 1TET C1 1 1.030 3.537 0.710 - 1TET O1 2 1.073 3.612 0.797 - 1TET C2 3 1.048 3.394 0.734 - 1TET C3 4 1.110 3.346 0.853 - 1TET C4 5 1.115 3.208 0.880 - 1TET C5 6 1.053 3.112 0.793 - 1TET C6 7 1.053 2.969 0.837 - 1TET C7 8 1.087 2.859 0.746 - 1TET C8 9 1.074 2.730 0.796 - 1TET C9 10 1.035 2.699 0.928 - 1TET O2 11 1.027 2.569 0.988 - 1TET C10 12 1.091 2.460 0.911 - 1TET C11 13 1.005 2.805 1.009 - 1TET C12 14 1.015 2.937 0.971 - 1TET C13 15 1.124 2.886 0.607 - 1TET C14 16 1.057 2.824 0.501 - 1TET C15 17 1.102 2.836 0.369 - 1TET C16 18 1.200 2.930 0.337 - 1TET C17 19 1.271 2.995 0.442 - 1TET C18 20 1.237 2.969 0.578 - 1TET C19 21 1.379 3.097 0.405 - 1TET N1 22 1.498 3.018 0.388 - 1TET C20 23 1.413 3.208 0.503 - 1TET C21 24 1.008 3.157 0.670 - 1TET C22 25 1.013 3.292 0.641 - 1TET H1 26 1.155 3.414 0.923 - 1TET H2 27 1.152 3.175 0.977 - 1TET H3 28 1.081 2.642 0.731 - 1TET H4 29 1.041 2.446 0.816 - 1TET H5 30 1.077 2.365 0.963 - 1TET H6 31 1.198 2.482 0.906 - 1TET H7 32 0.991 2.779 1.113 - 1TET H8 33 1.005 3.017 1.042 - 1TET H9 34 0.969 2.769 0.529 - 1TET H10 35 1.048 2.780 0.292 - 1TET H11 36 1.227 2.947 0.233 - 1TET H12 37 1.289 3.013 0.662 - 1TET H13 38 1.347 3.143 0.311 - 1TET H14 39 1.499 2.926 0.432 - 1TET H15 40 1.480 3.277 0.452 - 1TET H16 41 1.459 3.161 0.590 - 1TET H17 42 1.325 3.266 0.531 - 1TET H18 43 0.965 3.087 0.599 - 1TET H19 44 0.969 3.325 0.546 - 2TET C23 45 1.598 3.047 0.295 - 2TET O3 46 1.608 3.164 0.248 - 2TET C24 47 1.694 2.946 0.248 - 2TET C25 48 1.802 2.985 0.170 - 2TET C26 49 1.875 2.883 0.106 - 2TET C27 50 1.843 2.746 0.128 - 2TET C28 51 1.922 2.641 0.062 - 2TET C29 52 1.947 2.632 -0.074 - 2TET C30 53 2.024 2.519 -0.120 - 2TET C31 54 2.086 2.429 -0.034 - 2TET O4 55 2.165 2.324 -0.069 - 2TET C32 56 2.157 2.266 -0.196 - 2TET C33 57 2.060 2.442 0.102 - 2TET C34 58 1.971 2.542 0.143 - 2TET C35 59 1.891 2.720 -0.181 - 2TET C36 60 1.981 2.776 -0.281 - 2TET C37 61 1.926 2.864 -0.376 - 2TET C38 62 1.792 2.902 -0.373 - 2TET C39 63 1.704 2.840 -0.282 - 2TET C40 64 1.758 2.757 -0.181 - 2TET C41 65 1.554 2.874 -0.280 - 2TET N2 66 1.507 2.829 -0.415 - 2TET C42 67 1.514 3.014 -0.255 - 2TET C43 68 1.742 2.713 0.221 - 2TET C44 69 1.665 2.814 0.279 - 2TET H20 70 1.829 3.087 0.144 - 2TET H21 71 1.960 2.909 0.044 - 2TET H22 72 2.030 2.505 -0.228 - 2TET H23 73 2.060 2.221 -0.213 - 2TET H24 74 2.235 2.189 -0.201 - 2TET H25 75 2.181 2.337 -0.275 - 2TET H26 76 2.095 2.370 0.175 - 2TET H27 77 1.935 2.540 0.245 - 2TET H28 78 2.085 2.747 -0.291 - 2TET H29 79 1.986 2.890 -0.461 - 2TET H30 80 1.761 2.971 -0.450 - 2TET H31 81 1.689 2.721 -0.105 - 2TET H32 82 1.504 2.815 -0.202 - 2TET H33 83 1.554 2.861 -0.500 - 2TET H34 84 1.575 3.085 -0.312 - 2TET H35 85 1.535 3.038 -0.149 - 2TET H36 86 1.409 3.035 -0.273 - 2TET H37 87 1.710 2.609 0.218 - 2TET H38 88 1.572 2.787 0.331 - 3TET C45 89 1.417 2.721 -0.431 - 3TET O5 90 1.365 2.669 -0.332 - 3TET C46 91 1.385 2.661 -0.558 - 3TET C47 92 1.397 2.522 -0.583 - 3TET C48 93 1.378 2.470 -0.713 - 3TET C49 94 1.346 2.558 -0.818 - 3TET C50 95 1.322 2.502 -0.956 - 3TET C51 96 1.366 2.561 -1.081 - 3TET C52 97 1.331 2.500 -1.204 - 3TET C53 98 1.253 2.386 -1.211 - 3TET O6 99 1.216 2.340 -1.334 - 3TET C54 100 1.162 2.212 -1.350 - 3TET C55 101 1.205 2.326 -1.092 - 3TET C56 102 1.242 2.384 -0.964 - 3TET C57 103 1.458 2.679 -1.090 - 3TET C58 104 1.440 2.775 -1.190 - 3TET C59 105 1.525 2.882 -1.206 - 3TET C60 106 1.633 2.895 -1.115 - 3TET C61 107 1.651 2.798 -1.014 - 3TET C62 108 1.569 2.688 -1.002 - 3TET C63 109 1.763 2.827 -0.910 - 3TET N3 110 1.743 2.964 -0.864 - 3TET C64 111 1.902 2.814 -0.968 - 3TET C65 112 1.333 2.697 -0.793 - 3TET C66 113 1.357 2.742 -0.664 - 3TET H39 114 1.438 2.452 -0.511 - 3TET H40 115 1.386 2.362 -0.726 - 3TET H41 116 1.370 2.539 -1.297 - 3TET H42 117 1.227 2.139 -1.303 - 3TET H43 118 1.145 2.187 -1.456 - 3TET H44 119 1.066 2.209 -1.296 - 3TET H45 120 1.137 2.242 -1.103 - 3TET H46 121 1.196 2.330 -0.881 - 3TET H47 122 1.356 2.762 -1.257 - 3TET H48 123 1.517 2.955 -1.286 - 3TET H49 124 1.690 2.987 -1.123 - 3TET H50 125 1.588 2.613 -0.926 - 3TET H51 126 1.751 2.760 -0.826 - 3TET H52 127 1.756 3.044 -0.927 - 3TET H53 128 1.907 2.874 -1.060 - 3TET H54 129 1.924 2.710 -0.995 - 3TET H55 130 1.974 2.847 -0.893 - 3TET H56 131 1.315 2.771 -0.872 - 3TET H57 132 1.354 2.850 -0.658 - 4TET C67 133 1.673 2.990 -0.747 - 4TET O7 134 1.634 2.898 -0.674 - 4TET C68 135 1.653 3.130 -0.711 - 4TET C69 136 1.742 3.233 -0.746 - 4TET C70 137 1.718 3.365 -0.701 - 4TET C71 138 1.606 3.392 -0.624 - 4TET C72 139 1.583 3.541 -0.589 - 4TET C73 140 1.551 3.587 -0.459 - 4TET C74 141 1.509 3.716 -0.435 - 4TET C75 142 1.499 3.806 -0.545 - 4TET O8 143 1.475 3.942 -0.543 - 4TET C76 144 1.413 3.983 -0.419 - 4TET C77 145 1.538 3.760 -0.673 - 4TET C78 146 1.573 3.628 -0.693 - 4TET C79 147 1.565 3.500 -0.343 - 4TET C80 148 1.683 3.432 -0.326 - 4TET C81 149 1.708 3.355 -0.213 - 4TET C82 150 1.617 3.340 -0.114 - 4TET C83 151 1.492 3.411 -0.122 - 4TET C84 152 1.474 3.492 -0.238 - 4TET C85 153 1.391 3.398 -0.009 - 4TET N4 154 1.450 3.428 0.122 - 4TET C86 155 1.332 3.263 -0.004 - 4TET C87 156 1.526 3.286 -0.572 - 4TET C88 157 1.550 3.162 -0.620 - 4TET H58 158 1.827 3.217 -0.813 - 4TET H59 159 1.785 3.450 -0.717 - 4TET H60 160 1.493 3.750 -0.333 - 4TET H61 161 1.485 3.980 -0.336 - 4TET H62 162 1.329 3.919 -0.389 - 4TET H63 163 1.378 4.086 -0.430 - 4TET H64 164 1.536 3.826 -0.759 - 4TET H65 165 1.596 3.597 -0.794 - 4TET H66 166 1.761 3.443 -0.401 - 4TET H67 167 1.798 3.294 -0.213 - 4TET H68 168 1.637 3.282 -0.024 - 4TET H69 169 1.379 3.540 -0.257 - 4TET H70 170 1.314 3.473 -0.028 - 4TET H71 171 1.510 3.354 0.158 - 4TET H72 172 1.260 3.249 0.077 - 4TET H73 173 1.411 3.193 0.026 - 4TET H74 174 1.298 3.231 -0.103 - 4TET H75 175 1.443 3.310 -0.505 - 4TET H76 176 1.482 3.082 -0.598 - 5CAP C89 177 0.926 3.714 0.592 - 5CAP O9 178 0.968 3.577 0.597 - 5CAP H77 179 0.852 3.733 0.514 - 5CAP H78 180 1.014 3.775 0.566 - 5CAP H79 181 0.884 3.739 0.690 - 6CAP C90 182 1.495 3.738 0.406 - 6CAP C91 183 1.443 3.593 0.448 - 6CAP C92 184 1.297 3.593 0.495 - 6CAP C93 185 1.548 3.545 0.555 - 6CAP O10 186 1.467 3.503 0.337 - 6CAP C94 187 1.407 3.515 0.221 - 6CAP O11 188 1.329 3.603 0.192 - 6CAP H80 189 1.452 3.814 0.470 - 6CAP H81 190 1.472 3.781 0.309 - 6CAP H82 191 1.604 3.745 0.417 - 6CAP H83 192 1.231 3.630 0.415 - 6CAP H84 193 1.282 3.651 0.586 - 6CAP H85 194 1.273 3.488 0.520 - 6CAP H86 195 1.649 3.557 0.518 - 6CAP H87 196 1.539 3.601 0.649 - 6CAP H88 197 1.527 3.440 0.578 - 4.33416 4.33416 4.33416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282000.0 - 197 - 1TET C1 1 1.341 3.239 1.037 - 1TET O1 2 1.430 3.200 1.106 - 1TET C2 3 1.292 3.143 0.940 - 1TET C3 4 1.323 3.006 0.943 - 1TET C4 5 1.261 2.913 0.861 - 1TET C5 6 1.158 2.951 0.773 - 1TET C6 7 1.102 2.855 0.680 - 1TET C7 8 1.077 2.880 0.544 - 1TET C8 9 1.009 2.777 0.466 - 1TET C9 10 0.964 2.662 0.527 - 1TET O2 11 0.893 2.571 0.444 - 1TET C10 12 0.866 2.444 0.496 - 1TET C11 13 0.988 2.641 0.664 - 1TET C12 14 1.062 2.733 0.737 - 1TET C13 15 1.119 3.001 0.475 - 1TET C14 16 1.025 3.066 0.389 - 1TET C15 17 1.057 3.183 0.324 - 1TET C16 18 1.181 3.242 0.340 - 1TET C17 19 1.277 3.180 0.419 - 1TET C18 20 1.247 3.059 0.486 - 1TET C19 21 1.405 3.255 0.444 - 1TET N1 22 1.517 3.169 0.404 - 1TET C20 23 1.417 3.293 0.588 - 1TET C21 24 1.126 3.085 0.763 - 1TET C22 25 1.196 3.179 0.841 - 1TET H1 26 1.406 2.973 1.005 - 1TET H2 27 1.294 2.810 0.872 - 1TET H3 28 0.989 2.789 0.359 - 1TET H4 29 0.953 2.392 0.539 - 1TET H5 30 0.832 2.379 0.415 - 1TET H6 31 0.781 2.452 0.565 - 1TET H7 32 0.956 2.550 0.713 - 1TET H8 33 1.071 2.715 0.844 - 1TET H9 34 0.923 3.034 0.371 - 1TET H10 35 0.972 3.225 0.270 - 1TET H11 36 1.182 3.340 0.295 - 1TET H12 37 1.315 3.004 0.549 - 1TET H13 38 1.398 3.349 0.388 - 1TET H14 39 1.539 3.087 0.461 - 1TET H15 40 1.408 3.205 0.652 - 1TET H16 41 1.331 3.356 0.616 - 1TET H17 42 1.513 3.335 0.617 - 1TET H18 43 1.050 3.123 0.697 - 1TET H19 44 1.177 3.285 0.824 - 2TET C23 45 1.588 3.188 0.288 - 2TET O3 46 1.567 3.291 0.223 - 2TET C24 47 1.695 3.096 0.238 - 2TET C25 48 1.779 3.133 0.130 - 2TET C26 49 1.877 3.045 0.076 - 2TET C27 50 1.892 2.913 0.134 - 2TET C28 51 1.993 2.816 0.084 - 2TET C29 52 1.998 2.778 -0.051 - 2TET C30 53 2.097 2.684 -0.092 - 2TET C31 54 2.177 2.606 -0.006 - 2TET O4 55 2.265 2.514 -0.052 - 2TET C32 56 2.339 2.431 0.042 - 2TET C33 57 2.157 2.644 0.134 - 2TET C34 58 2.079 2.751 0.177 - 2TET C35 59 1.908 2.825 -0.157 - 2TET C36 60 1.965 2.888 -0.273 - 2TET C37 61 1.886 2.910 -0.385 - 2TET C38 62 1.748 2.875 -0.383 - 2TET C39 63 1.687 2.827 -0.264 - 2TET C40 64 1.771 2.802 -0.155 - 2TET C41 65 1.533 2.808 -0.262 - 2TET N2 66 1.478 2.747 -0.385 - 2TET C42 67 1.464 2.944 -0.217 - 2TET C43 68 1.817 2.884 0.249 - 2TET C44 69 1.714 2.971 0.296 - 2TET H20 70 1.770 3.232 0.088 - 2TET H21 71 1.940 3.078 -0.007 - 2TET H22 72 2.104 2.652 -0.197 - 2TET H23 73 2.264 2.380 0.103 - 2TET H24 74 2.417 2.483 0.099 - 2TET H25 75 2.378 2.348 -0.017 - 2TET H26 76 2.213 2.582 0.204 - 2TET H27 77 2.075 2.775 0.282 - 2TET H28 78 2.073 2.892 -0.274 - 2TET H29 79 1.936 2.955 -0.468 - 2TET H30 80 1.683 2.890 -0.469 - 2TET H31 81 1.723 2.760 -0.068 - 2TET H32 82 1.526 2.739 -0.178 - 2TET H33 83 1.491 2.799 -0.472 - 2TET H34 84 1.522 2.994 -0.139 - 2TET H35 85 1.361 2.934 -0.182 - 2TET H36 86 1.464 3.012 -0.302 - 2TET H37 87 1.831 2.792 0.306 - 2TET H38 88 1.665 2.945 0.390 - 3TET C45 89 1.423 2.625 -0.399 - 3TET O5 90 1.417 2.551 -0.304 - 3TET C46 91 1.378 2.579 -0.526 - 3TET C47 92 1.408 2.446 -0.567 - 3TET C48 93 1.365 2.407 -0.698 - 3TET C49 94 1.286 2.486 -0.780 - 3TET C50 95 1.237 2.437 -0.911 - 3TET C51 96 1.267 2.494 -1.040 - 3TET C52 97 1.202 2.438 -1.157 - 3TET C53 98 1.132 2.317 -1.145 - 3TET O6 99 1.083 2.260 -1.262 - 3TET C54 100 0.965 2.180 -1.245 - 3TET C55 101 1.112 2.256 -1.018 - 3TET C56 102 1.168 2.316 -0.903 - 3TET C57 103 1.363 2.606 -1.060 - 3TET C58 104 1.332 2.704 -1.154 - 3TET C59 105 1.420 2.810 -1.176 - 3TET C60 106 1.538 2.826 -1.097 - 3TET C61 107 1.577 2.721 -1.011 - 3TET C62 108 1.487 2.611 -0.999 - 3TET C63 109 1.692 2.731 -0.912 - 3TET N3 110 1.697 2.871 -0.855 - 3TET C64 111 1.824 2.710 -0.981 - 3TET C65 112 1.255 2.616 -0.732 - 3TET C66 113 1.310 2.664 -0.611 - 3TET H39 114 1.462 2.374 -0.506 - 3TET H40 115 1.399 2.308 -0.731 - 3TET H41 116 1.216 2.471 -1.260 - 3TET H42 117 0.896 2.218 -1.170 - 3TET H43 118 0.991 2.077 -1.216 - 3TET H44 119 0.908 2.166 -1.337 - 3TET H45 120 1.067 2.157 -1.015 - 3TET H46 121 1.148 2.273 -0.806 - 3TET H47 122 1.243 2.704 -1.218 - 3TET H48 123 1.402 2.886 -1.252 - 3TET H49 124 1.589 2.921 -1.106 - 3TET H50 125 1.524 2.525 -0.945 - 3TET H51 126 1.681 2.658 -0.830 - 3TET H52 127 1.759 2.938 -0.899 - 3TET H53 128 1.908 2.733 -0.913 - 3TET H54 129 1.832 2.774 -1.070 - 3TET H55 130 1.833 2.606 -1.012 - 3TET H56 131 1.191 2.685 -0.785 - 3TET H57 132 1.284 2.765 -0.584 - 4TET C67 133 1.627 2.912 -0.738 - 4TET O7 134 1.554 2.832 -0.681 - 4TET C68 135 1.631 3.054 -0.689 - 4TET C69 136 1.737 3.141 -0.719 - 4TET C70 137 1.738 3.277 -0.692 - 4TET C71 138 1.645 3.328 -0.599 - 4TET C72 139 1.642 3.471 -0.558 - 4TET C73 140 1.618 3.520 -0.424 - 4TET C74 141 1.595 3.658 -0.406 - 4TET C75 142 1.606 3.753 -0.511 - 4TET O8 143 1.573 3.883 -0.484 - 4TET C76 144 1.553 3.971 -0.597 - 4TET C77 145 1.652 3.705 -0.637 - 4TET C78 146 1.679 3.569 -0.658 - 4TET C79 147 1.597 3.434 -0.313 - 4TET C80 148 1.686 3.327 -0.286 - 4TET C81 149 1.661 3.246 -0.177 - 4TET C82 150 1.545 3.259 -0.097 - 4TET C83 151 1.454 3.362 -0.123 - 4TET C84 152 1.478 3.448 -0.233 - 4TET C85 153 1.333 3.391 -0.030 - 4TET N4 154 1.377 3.466 0.086 - 4TET C86 155 1.264 3.268 0.025 - 4TET C87 156 1.544 3.243 -0.551 - 4TET C88 157 1.531 3.109 -0.600 - 4TET H58 158 1.813 3.101 -0.786 - 4TET H59 159 1.817 3.341 -0.730 - 4TET H60 160 1.571 3.693 -0.307 - 4TET H61 161 1.497 4.059 -0.565 - 4TET H62 162 1.514 3.920 -0.685 - 4TET H63 163 1.651 4.014 -0.621 - 4TET H64 164 1.663 3.772 -0.721 - 4TET H65 165 1.710 3.534 -0.755 - 4TET H66 166 1.776 3.309 -0.347 - 4TET H67 167 1.733 3.166 -0.162 - 4TET H68 168 1.525 3.189 -0.016 - 4TET H69 169 1.408 3.525 -0.262 - 4TET H70 170 1.261 3.440 -0.098 - 4TET H71 171 1.452 3.425 0.142 - 4TET H72 172 1.165 3.292 0.067 - 4TET H73 173 1.321 3.225 0.108 - 4TET H74 174 1.247 3.200 -0.059 - 4TET H75 175 1.471 3.281 -0.481 - 4TET H76 176 1.444 3.051 -0.573 - 5CAP C89 177 1.344 3.462 1.128 - 5CAP O9 178 1.284 3.359 1.050 - 5CAP H77 179 1.319 3.456 1.234 - 5CAP H78 180 1.317 3.560 1.087 - 5CAP H79 181 1.454 3.456 1.127 - 6CAP C90 182 1.389 3.890 0.201 - 6CAP C91 183 1.353 3.769 0.290 - 6CAP C92 184 1.199 3.777 0.318 - 6CAP C93 185 1.417 3.784 0.428 - 6CAP O10 186 1.401 3.648 0.232 - 6CAP C94 187 1.354 3.599 0.108 - 6CAP O11 188 1.294 3.669 0.022 - 6CAP H80 189 1.494 3.883 0.173 - 6CAP H81 190 1.374 3.985 0.253 - 6CAP H82 191 1.322 3.899 0.116 - 6CAP H83 192 1.183 3.882 0.343 - 6CAP H84 193 1.173 3.706 0.398 - 6CAP H85 194 1.142 3.751 0.227 - 6CAP H86 195 1.372 3.870 0.480 - 6CAP H87 196 1.397 3.694 0.487 - 6CAP H88 197 1.525 3.802 0.423 - 4.33313 4.33313 4.33313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284000.0 - 197 - 1TET C1 1 1.353 3.185 1.021 - 1TET O1 2 1.463 3.150 1.071 - 1TET C2 3 1.290 3.094 0.930 - 1TET C3 4 1.343 2.964 0.906 - 1TET C4 5 1.301 2.881 0.807 - 1TET C5 6 1.199 2.924 0.720 - 1TET C6 7 1.155 2.829 0.615 - 1TET C7 8 1.119 2.870 0.488 - 1TET C8 9 1.070 2.771 0.398 - 1TET C9 10 1.042 2.641 0.438 - 1TET O2 11 0.977 2.551 0.348 - 1TET C10 12 0.970 2.414 0.392 - 1TET C11 13 1.072 2.607 0.568 - 1TET C12 14 1.132 2.698 0.654 - 1TET C13 15 1.144 3.007 0.425 - 1TET C14 16 1.041 3.082 0.359 - 1TET C15 17 1.065 3.219 0.320 - 1TET C16 18 1.191 3.273 0.339 - 1TET C17 19 1.296 3.199 0.400 - 1TET C18 20 1.275 3.069 0.444 - 1TET C19 21 1.428 3.264 0.427 - 1TET N1 22 1.534 3.173 0.383 - 1TET C20 23 1.440 3.286 0.579 - 1TET C21 24 1.142 3.049 0.739 - 1TET C22 25 1.187 3.132 0.843 - 1TET H1 26 1.425 2.930 0.970 - 1TET H2 27 1.358 2.790 0.790 - 1TET H3 28 1.040 2.791 0.295 - 1TET H4 29 0.890 2.410 0.465 - 1TET H5 30 1.064 2.385 0.440 - 1TET H6 31 0.947 2.339 0.315 - 1TET H7 32 1.056 2.507 0.609 - 1TET H8 33 1.152 2.668 0.756 - 1TET H9 34 0.940 3.043 0.353 - 1TET H10 35 0.986 3.278 0.274 - 1TET H11 36 1.207 3.376 0.308 - 1TET H12 37 1.362 3.016 0.481 - 1TET H13 38 1.428 3.363 0.381 - 1TET H14 39 1.535 3.078 0.421 - 1TET H15 40 1.370 3.362 0.609 - 1TET H16 41 1.544 3.318 0.598 - 1TET H17 42 1.429 3.196 0.641 - 1TET H18 43 1.064 3.071 0.667 - 1TET H19 44 1.136 3.228 0.849 - 2TET C23 45 1.619 3.192 0.277 - 2TET O3 46 1.633 3.301 0.224 - 2TET C24 47 1.706 3.074 0.232 - 2TET C25 48 1.802 3.097 0.133 - 2TET C26 49 1.888 3.002 0.079 - 2TET C27 50 1.878 2.868 0.129 - 2TET C28 51 1.975 2.763 0.076 - 2TET C29 52 1.997 2.744 -0.066 - 2TET C30 53 2.100 2.649 -0.103 - 2TET C31 54 2.145 2.567 -0.005 - 2TET O4 55 2.234 2.468 -0.046 - 2TET C32 56 2.265 2.348 0.032 - 2TET C33 57 2.120 2.583 0.129 - 2TET C34 58 2.030 2.679 0.168 - 2TET C35 59 1.918 2.820 -0.162 - 2TET C36 60 1.981 2.893 -0.260 - 2TET C37 61 1.904 2.969 -0.351 - 2TET C38 62 1.760 2.967 -0.343 - 2TET C39 63 1.700 2.887 -0.243 - 2TET C40 64 1.780 2.805 -0.155 - 2TET C41 65 1.551 2.877 -0.240 - 2TET N2 66 1.496 2.799 -0.351 - 2TET C42 67 1.479 3.011 -0.226 - 2TET C43 68 1.790 2.847 0.234 - 2TET C44 69 1.706 2.944 0.285 - 2TET H20 70 1.817 3.197 0.093 - 2TET H21 71 1.956 3.031 0.000 - 2TET H22 72 2.132 2.635 -0.207 - 2TET H23 73 2.175 2.293 0.064 - 2TET H24 74 2.329 2.379 0.115 - 2TET H25 75 2.331 2.278 -0.018 - 2TET H26 76 2.167 2.520 0.205 - 2TET H27 77 2.001 2.686 0.273 - 2TET H28 78 2.088 2.912 -0.260 - 2TET H29 79 1.960 3.032 -0.420 - 2TET H30 80 1.721 3.031 -0.421 - 2TET H31 81 1.732 2.745 -0.080 - 2TET H32 82 1.531 2.818 -0.150 - 2TET H33 83 1.543 2.818 -0.439 - 2TET H34 84 1.490 3.077 -0.314 - 2TET H35 85 1.524 3.064 -0.141 - 2TET H36 86 1.372 2.994 -0.211 - 2TET H37 87 1.775 2.750 0.282 - 2TET H38 88 1.644 2.909 0.368 - 3TET C45 89 1.421 2.683 -0.340 - 3TET O5 90 1.383 2.645 -0.230 - 3TET C46 91 1.359 2.620 -0.458 - 3TET C47 92 1.335 2.480 -0.459 - 3TET C48 93 1.283 2.422 -0.576 - 3TET C49 94 1.252 2.497 -0.683 - 3TET C50 95 1.214 2.431 -0.808 - 3TET C51 96 1.250 2.477 -0.941 - 3TET C52 97 1.194 2.411 -1.053 - 3TET C53 98 1.119 2.297 -1.027 - 3TET O6 99 1.058 2.214 -1.124 - 3TET C54 100 1.124 2.203 -1.247 - 3TET C55 101 1.078 2.254 -0.902 - 3TET C56 102 1.122 2.325 -0.793 - 3TET C57 103 1.340 2.593 -0.975 - 3TET C58 104 1.293 2.688 -1.063 - 3TET C59 105 1.376 2.799 -1.103 - 3TET C60 106 1.501 2.816 -1.040 - 3TET C61 107 1.540 2.723 -0.947 - 3TET C62 108 1.461 2.615 -0.910 - 3TET C63 109 1.676 2.750 -0.885 - 3TET N3 110 1.680 2.885 -0.836 - 3TET C64 111 1.790 2.740 -0.994 - 3TET C65 112 1.260 2.633 -0.679 - 3TET C66 113 1.312 2.697 -0.565 - 3TET H39 114 1.371 2.426 -0.373 - 3TET H40 115 1.271 2.314 -0.582 - 3TET H41 116 1.217 2.442 -1.155 - 3TET H42 117 1.231 2.194 -1.231 - 3TET H43 118 1.103 2.293 -1.305 - 3TET H44 119 1.081 2.118 -1.300 - 3TET H45 120 1.021 2.163 -0.887 - 3TET H46 121 1.089 2.291 -0.695 - 3TET H47 122 1.199 2.680 -1.117 - 3TET H48 123 1.349 2.868 -1.184 - 3TET H49 124 1.573 2.889 -1.074 - 3TET H50 125 1.495 2.547 -0.833 - 3TET H51 126 1.703 2.686 -0.802 - 3TET H52 127 1.684 2.963 -0.902 - 3TET H53 128 1.885 2.773 -0.950 - 3TET H54 129 1.775 2.800 -1.085 - 3TET H55 130 1.804 2.635 -1.020 - 3TET H56 131 1.254 2.689 -0.771 - 3TET H57 132 1.324 2.805 -0.563 - 4TET C67 133 1.628 2.925 -0.717 - 4TET O7 134 1.590 2.843 -0.633 - 4TET C68 135 1.602 3.069 -0.689 - 4TET C69 136 1.678 3.168 -0.759 - 4TET C70 137 1.660 3.299 -0.744 - 4TET C71 138 1.567 3.349 -0.654 - 4TET C72 139 1.542 3.497 -0.641 - 4TET C73 140 1.544 3.552 -0.513 - 4TET C74 141 1.532 3.692 -0.501 - 4TET C75 142 1.510 3.771 -0.615 - 4TET O8 143 1.491 3.903 -0.607 - 4TET C76 144 1.348 3.940 -0.593 - 4TET C77 145 1.513 3.710 -0.742 - 4TET C78 146 1.521 3.576 -0.757 - 4TET C79 147 1.566 3.479 -0.385 - 4TET C80 148 1.680 3.395 -0.362 - 4TET C81 149 1.694 3.330 -0.243 - 4TET C82 150 1.599 3.349 -0.138 - 4TET C83 151 1.485 3.428 -0.162 - 4TET C84 152 1.472 3.496 -0.280 - 4TET C85 153 1.384 3.454 -0.056 - 4TET N4 154 1.447 3.529 0.055 - 4TET C86 155 1.340 3.317 -0.002 - 4TET C87 156 1.491 3.254 -0.579 - 4TET C88 157 1.506 3.115 -0.596 - 4TET H58 158 1.749 3.137 -0.836 - 4TET H59 159 1.722 3.364 -0.803 - 4TET H60 160 1.545 3.746 -0.408 - 4TET H61 161 1.337 4.045 -0.566 - 4TET H62 162 1.295 3.883 -0.515 - 4TET H63 163 1.305 3.911 -0.689 - 4TET H64 164 1.484 3.765 -0.831 - 4TET H65 165 1.521 3.526 -0.853 - 4TET H66 166 1.749 3.387 -0.446 - 4TET H67 167 1.784 3.271 -0.225 - 4TET H68 168 1.607 3.304 -0.039 - 4TET H69 169 1.389 3.561 -0.301 - 4TET H70 170 1.300 3.513 -0.093 - 4TET H71 171 1.515 3.474 0.106 - 4TET H72 172 1.420 3.274 0.058 - 4TET H73 173 1.319 3.248 -0.084 - 4TET H74 174 1.255 3.332 0.066 - 4TET H75 175 1.416 3.273 -0.503 - 4TET H76 176 1.441 3.041 -0.549 - 5CAP C89 177 1.337 3.383 1.154 - 5CAP O9 178 1.286 3.303 1.045 - 5CAP H77 179 1.435 3.428 1.127 - 5CAP H78 180 1.362 3.328 1.245 - 5CAP H79 181 1.267 3.462 1.181 - 6CAP C90 182 1.378 3.890 0.281 - 6CAP C91 183 1.401 3.743 0.332 - 6CAP C92 184 1.269 3.689 0.393 - 6CAP C93 185 1.507 3.739 0.439 - 6CAP O10 186 1.448 3.652 0.234 - 6CAP C94 187 1.384 3.629 0.118 - 6CAP O11 188 1.274 3.674 0.086 - 6CAP H80 189 1.375 3.961 0.363 - 6CAP H81 190 1.284 3.900 0.227 - 6CAP H82 191 1.462 3.911 0.216 - 6CAP H83 192 1.249 3.743 0.485 - 6CAP H84 193 1.280 3.583 0.419 - 6CAP H85 194 1.181 3.698 0.329 - 6CAP H86 195 1.468 3.802 0.519 - 6CAP H87 196 1.520 3.636 0.475 - 6CAP H88 197 1.603 3.785 0.413 - 4.33545 4.33545 4.33545 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288000.0 - 197 - 1TET C1 1 1.385 2.949 0.990 - 1TET O1 2 1.475 2.871 1.015 - 1TET C2 3 1.306 2.925 0.870 - 1TET C3 4 1.340 2.811 0.788 - 1TET C4 5 1.267 2.787 0.674 - 1TET C5 6 1.169 2.872 0.628 - 1TET C6 7 1.080 2.833 0.519 - 1TET C7 8 1.058 2.908 0.402 - 1TET C8 9 0.960 2.867 0.306 - 1TET C9 10 0.884 2.748 0.326 - 1TET O2 11 0.796 2.694 0.233 - 1TET C10 12 0.810 2.736 0.094 - 1TET C11 13 0.911 2.675 0.439 - 1TET C12 14 0.999 2.718 0.540 - 1TET C13 15 1.124 3.042 0.381 - 1TET C14 16 1.042 3.151 0.328 - 1TET C15 17 1.091 3.282 0.301 - 1TET C16 18 1.229 3.313 0.335 - 1TET C17 19 1.307 3.209 0.392 - 1TET C18 20 1.259 3.074 0.410 - 1TET C19 21 1.451 3.244 0.441 - 1TET N1 22 1.548 3.154 0.388 - 1TET C20 23 1.452 3.225 0.597 - 1TET C21 24 1.138 2.984 0.704 - 1TET C22 25 1.211 3.014 0.818 - 1TET H1 26 1.409 2.735 0.820 - 1TET H2 27 1.291 2.694 0.622 - 1TET H3 28 0.934 2.934 0.224 - 1TET H4 29 0.712 2.715 0.054 - 1TET H5 30 0.880 2.674 0.037 - 1TET H6 31 0.829 2.843 0.080 - 1TET H7 32 0.850 2.585 0.449 - 1TET H8 33 1.006 2.656 0.628 - 1TET H9 34 0.936 3.135 0.317 - 1TET H10 35 1.029 3.367 0.273 - 1TET H11 36 1.276 3.410 0.333 - 1TET H12 37 1.329 2.999 0.448 - 1TET H13 38 1.479 3.347 0.423 - 1TET H14 39 1.550 3.055 0.414 - 1TET H15 40 1.538 3.281 0.637 - 1TET H16 41 1.464 3.118 0.617 - 1TET H17 42 1.364 3.261 0.651 - 1TET H18 43 1.051 3.045 0.682 - 1TET H19 44 1.184 3.104 0.872 - 2TET C23 45 1.643 3.185 0.291 - 2TET O3 46 1.645 3.304 0.254 - 2TET C24 47 1.731 3.089 0.225 - 2TET C25 48 1.825 3.124 0.121 - 2TET C26 49 1.905 3.033 0.068 - 2TET C27 50 1.906 2.901 0.106 - 2TET C28 51 1.996 2.803 0.043 - 2TET C29 52 2.002 2.787 -0.094 - 2TET C30 53 2.091 2.693 -0.151 - 2TET C31 54 2.176 2.612 -0.074 - 2TET O4 55 2.248 2.521 -0.140 - 2TET C32 56 2.300 2.406 -0.069 - 2TET C33 57 2.171 2.624 0.066 - 2TET C34 58 2.082 2.712 0.120 - 2TET C35 59 1.919 2.861 -0.183 - 2TET C36 60 1.967 2.938 -0.295 - 2TET C37 61 1.881 3.015 -0.373 - 2TET C38 62 1.742 3.010 -0.352 - 2TET C39 63 1.692 2.929 -0.251 - 2TET C40 64 1.783 2.860 -0.167 - 2TET C41 65 1.546 2.917 -0.231 - 2TET N2 66 1.482 2.830 -0.329 - 2TET C42 67 1.478 3.061 -0.228 - 2TET C43 68 1.812 2.860 0.199 - 2TET C44 69 1.728 2.955 0.260 - 2TET H20 70 1.837 3.227 0.090 - 2TET H21 71 1.981 3.080 0.007 - 2TET H22 72 2.084 2.683 -0.258 - 2TET H23 73 2.369 2.439 0.010 - 2TET H24 74 2.357 2.342 -0.137 - 2TET H25 75 2.219 2.353 -0.021 - 2TET H26 76 2.225 2.571 0.145 - 2TET H27 77 2.069 2.732 0.226 - 2TET H28 78 2.075 2.941 -0.307 - 2TET H29 79 1.926 3.074 -0.451 - 2TET H30 80 1.676 3.075 -0.407 - 2TET H31 81 1.745 2.798 -0.086 - 2TET H32 82 1.539 2.876 -0.129 - 2TET H33 83 1.478 2.854 -0.429 - 2TET H34 84 1.473 3.099 -0.331 - 2TET H35 85 1.538 3.126 -0.163 - 2TET H36 86 1.377 3.048 -0.189 - 2TET H37 87 1.822 2.755 0.226 - 2TET H38 88 1.666 2.911 0.337 - 3TET C45 89 1.464 2.694 -0.313 - 3TET O5 90 1.493 2.641 -0.206 - 3TET C46 91 1.430 2.613 -0.431 - 3TET C47 92 1.472 2.478 -0.444 - 3TET C48 93 1.426 2.402 -0.549 - 3TET C49 94 1.334 2.449 -0.648 - 3TET C50 95 1.280 2.372 -0.760 - 3TET C51 96 1.256 2.422 -0.896 - 3TET C52 97 1.200 2.327 -0.985 - 3TET C53 98 1.149 2.200 -0.941 - 3TET O6 99 1.097 2.123 -1.039 - 3TET C54 100 1.044 1.991 -1.021 - 3TET C55 101 1.164 2.163 -0.810 - 3TET C56 102 1.224 2.251 -0.718 - 3TET C57 103 1.304 2.556 -0.945 - 3TET C58 104 1.241 2.628 -1.051 - 3TET C59 105 1.291 2.746 -1.097 - 3TET C60 106 1.409 2.802 -1.043 - 3TET C61 107 1.473 2.735 -0.939 - 3TET C62 108 1.422 2.609 -0.895 - 3TET C63 109 1.602 2.785 -0.874 - 3TET N3 110 1.609 2.926 -0.841 - 3TET C64 111 1.716 2.755 -0.976 - 3TET C65 112 1.290 2.577 -0.628 - 3TET C66 113 1.346 2.660 -0.533 - 3TET H39 114 1.540 2.430 -0.374 - 3TET H40 115 1.466 2.302 -0.555 - 3TET H41 116 1.183 2.348 -1.090 - 3TET H42 117 0.966 2.002 -0.944 - 3TET H43 118 1.112 1.915 -0.984 - 3TET H44 119 0.999 1.951 -1.113 - 3TET H45 120 1.123 2.067 -0.782 - 3TET H46 121 1.235 2.221 -0.615 - 3TET H47 122 1.145 2.601 -1.091 - 3TET H48 123 1.234 2.794 -1.176 - 3TET H49 124 1.442 2.898 -1.078 - 3TET H50 125 1.484 2.551 -0.828 - 3TET H51 126 1.621 2.728 -0.784 - 3TET H52 127 1.637 2.991 -0.916 - 3TET H53 128 1.812 2.795 -0.941 - 3TET H54 129 1.691 2.791 -1.076 - 3TET H55 130 1.732 2.647 -0.988 - 3TET H56 131 1.222 2.617 -0.702 - 3TET H57 132 1.317 2.764 -0.539 - 4TET C67 133 1.581 2.972 -0.716 - 4TET O7 134 1.535 2.890 -0.638 - 4TET C68 135 1.565 3.116 -0.688 - 4TET C69 136 1.645 3.217 -0.745 - 4TET C70 137 1.627 3.349 -0.719 - 4TET C71 138 1.525 3.389 -0.632 - 4TET C72 139 1.509 3.532 -0.611 - 4TET C73 140 1.501 3.596 -0.483 - 4TET C74 141 1.476 3.736 -0.483 - 4TET C75 142 1.470 3.809 -0.596 - 4TET O8 143 1.450 3.948 -0.603 - 4TET C76 144 1.347 3.991 -0.509 - 4TET C77 145 1.482 3.744 -0.719 - 4TET C78 146 1.509 3.609 -0.729 - 4TET C79 147 1.527 3.523 -0.354 - 4TET C80 148 1.645 3.450 -0.340 - 4TET C81 149 1.678 3.386 -0.226 - 4TET C82 150 1.590 3.401 -0.115 - 4TET C83 151 1.473 3.478 -0.123 - 4TET C84 152 1.444 3.537 -0.242 - 4TET C85 153 1.370 3.485 -0.015 - 4TET N4 154 1.444 3.501 0.116 - 4TET C86 155 1.295 3.351 -0.020 - 4TET C87 156 1.448 3.294 -0.571 - 4TET C88 157 1.466 3.163 -0.596 - 4TET H58 158 1.723 3.187 -0.814 - 4TET H59 159 1.694 3.425 -0.760 - 4TET H60 160 1.466 3.783 -0.386 - 4TET H61 161 1.328 4.094 -0.543 - 4TET H62 162 1.388 3.993 -0.408 - 4TET H63 163 1.259 3.927 -0.503 - 4TET H64 164 1.475 3.800 -0.812 - 4TET H65 165 1.533 3.555 -0.820 - 4TET H66 166 1.712 3.431 -0.425 - 4TET H67 167 1.766 3.322 -0.224 - 4TET H68 168 1.626 3.348 -0.028 - 4TET H69 169 1.354 3.597 -0.252 - 4TET H70 170 1.298 3.563 -0.040 - 4TET H71 171 1.533 3.454 0.130 - 4TET H72 172 1.254 3.332 -0.119 - 4TET H73 173 1.208 3.368 0.045 - 4TET H74 174 1.355 3.265 0.009 - 4TET H75 175 1.371 3.335 -0.504 - 4TET H76 176 1.401 3.093 -0.546 - 5CAP C89 177 1.449 3.085 1.175 - 5CAP O9 178 1.349 3.052 1.069 - 5CAP H77 179 1.421 3.180 1.220 - 5CAP H78 180 1.552 3.086 1.141 - 5CAP H79 181 1.444 3.010 1.255 - 6CAP C90 182 1.516 3.862 0.360 - 6CAP C91 183 1.531 3.713 0.395 - 6CAP C92 184 1.412 3.673 0.486 - 6CAP C93 185 1.665 3.679 0.468 - 6CAP O10 186 1.543 3.641 0.270 - 6CAP C94 187 1.433 3.613 0.193 - 6CAP O11 188 1.328 3.679 0.184 - 6CAP H80 189 1.414 3.883 0.328 - 6CAP H81 190 1.585 3.890 0.279 - 6CAP H82 191 1.539 3.928 0.444 - 6CAP H83 192 1.425 3.724 0.582 - 6CAP H84 193 1.414 3.566 0.509 - 6CAP H85 194 1.314 3.697 0.444 - 6CAP H86 195 1.671 3.748 0.551 - 6CAP H87 196 1.661 3.579 0.512 - 6CAP H88 197 1.755 3.697 0.408 - 4.34262 4.34262 4.34262 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296000.0 - 197 - 1TET C1 1 0.427 3.157 0.476 - 1TET O1 2 0.358 3.240 0.419 - 1TET C2 3 0.579 3.155 0.457 - 1TET C3 4 0.651 3.040 0.489 - 1TET C4 5 0.789 3.036 0.476 - 1TET C5 6 0.859 3.141 0.420 - 1TET C6 7 1.006 3.138 0.409 - 1TET C7 8 1.085 3.141 0.291 - 1TET C8 9 1.219 3.131 0.293 - 1TET C9 10 1.286 3.114 0.414 - 1TET O2 11 1.427 3.104 0.401 - 1TET C10 12 1.509 3.099 0.523 - 1TET C11 13 1.212 3.102 0.533 - 1TET C12 14 1.074 3.126 0.530 - 1TET C13 15 1.019 3.162 0.156 - 1TET C14 16 0.913 3.088 0.116 - 1TET C15 17 0.845 3.121 -0.002 - 1TET C16 18 0.890 3.229 -0.083 - 1TET C17 19 1.002 3.298 -0.040 - 1TET C18 20 1.070 3.264 0.072 - 1TET C19 21 1.059 3.402 -0.134 - 1TET N1 22 1.208 3.399 -0.154 - 1TET C20 23 1.032 3.539 -0.062 - 1TET C21 24 0.784 3.252 0.373 - 1TET C22 25 0.648 3.256 0.386 - 1TET H1 26 0.598 2.957 0.532 - 1TET H2 27 0.840 2.947 0.511 - 1TET H3 28 1.282 3.130 0.206 - 1TET H4 29 1.485 3.192 0.575 - 1TET H5 30 1.615 3.097 0.494 - 1TET H6 31 1.496 3.006 0.580 - 1TET H7 32 1.272 3.087 0.623 - 1TET H8 33 1.021 3.130 0.624 - 1TET H9 34 0.867 3.010 0.177 - 1TET H10 35 0.752 3.070 -0.021 - 1TET H11 36 0.839 3.262 -0.173 - 1TET H12 37 1.155 3.328 0.095 - 1TET H13 38 1.001 3.397 -0.227 - 1TET H14 39 1.270 3.418 -0.075 - 1TET H15 40 1.078 3.623 -0.117 - 1TET H16 41 1.075 3.536 0.039 - 1TET H17 42 0.924 3.548 -0.049 - 1TET H18 43 0.834 3.331 0.319 - 1TET H19 44 0.597 3.341 0.342 - 2TET C23 45 1.266 3.354 -0.272 - 2TET O3 46 1.194 3.304 -0.359 - 2TET C24 47 1.410 3.367 -0.302 - 2TET C25 48 1.479 3.476 -0.249 - 2TET C26 49 1.617 3.503 -0.271 - 2TET C27 50 1.691 3.412 -0.352 - 2TET C28 51 1.839 3.426 -0.370 - 2TET C29 52 1.909 3.396 -0.490 - 2TET C30 53 2.048 3.394 -0.483 - 2TET C31 54 2.126 3.438 -0.373 - 2TET O4 55 2.260 3.441 -0.391 - 2TET C32 56 2.335 3.522 -0.303 - 2TET C33 57 2.056 3.471 -0.260 - 2TET C34 58 1.916 3.458 -0.255 - 2TET C35 59 1.840 3.364 -0.613 - 2TET C36 60 1.742 3.451 -0.663 - 2TET C37 61 1.683 3.431 -0.787 - 2TET C38 62 1.714 3.320 -0.860 - 2TET C39 63 1.812 3.230 -0.812 - 2TET C40 64 1.874 3.250 -0.686 - 2TET C41 65 1.851 3.110 -0.896 - 2TET N2 66 1.781 2.997 -0.834 - 2TET C42 67 1.998 3.088 -0.925 - 2TET C43 68 1.621 3.305 -0.410 - 2TET C44 69 1.482 3.283 -0.385 - 2TET H20 70 1.424 3.552 -0.193 - 2TET H21 71 1.664 3.592 -0.229 - 2TET H22 72 2.104 3.368 -0.572 - 2TET H23 73 2.288 3.620 -0.294 - 2TET H24 74 2.435 3.551 -0.340 - 2TET H25 75 2.341 3.467 -0.209 - 2TET H26 76 2.099 3.513 -0.171 - 2TET H27 77 1.866 3.476 -0.160 - 2TET H28 78 1.709 3.538 -0.608 - 2TET H29 79 1.600 3.498 -0.808 - 2TET H30 80 1.673 3.308 -0.960 - 2TET H31 81 1.954 3.184 -0.655 - 2TET H32 82 1.811 3.115 -0.998 - 2TET H33 83 1.770 3.003 -0.733 - 2TET H34 84 2.050 3.180 -0.952 - 2TET H35 85 2.009 3.017 -1.007 - 2TET H36 86 2.047 3.048 -0.836 - 2TET H37 87 1.674 3.230 -0.466 - 2TET H38 88 1.447 3.193 -0.433 - 3TET C45 89 1.712 2.898 -0.900 - 3TET O5 90 1.732 2.882 -1.022 - 3TET C46 91 1.615 2.811 -0.825 - 3TET C47 92 1.564 2.688 -0.875 - 3TET C48 93 1.469 2.615 -0.802 - 3TET C49 94 1.408 2.670 -0.692 - 3TET C50 95 1.305 2.600 -0.611 - 3TET C51 96 1.313 2.466 -0.572 - 3TET C52 97 1.207 2.402 -0.512 - 3TET C53 98 1.096 2.476 -0.465 - 3TET O6 99 1.002 2.395 -0.406 - 3TET C54 100 0.909 2.457 -0.321 - 3TET C55 101 1.089 2.609 -0.493 - 3TET C56 102 1.191 2.675 -0.569 - 3TET C57 103 1.428 2.371 -0.589 - 3TET C58 104 1.414 2.256 -0.671 - 3TET C59 105 1.524 2.173 -0.702 - 3TET C60 106 1.645 2.201 -0.643 - 3TET C61 107 1.662 2.307 -0.553 - 3TET C62 108 1.548 2.393 -0.529 - 3TET C63 109 1.796 2.331 -0.487 - 3TET N3 110 1.791 2.404 -0.365 - 3TET C64 111 1.890 2.403 -0.587 - 3TET C65 112 1.452 2.790 -0.644 - 3TET C66 113 1.554 2.864 -0.712 - 3TET H39 114 1.610 2.648 -0.965 - 3TET H40 115 1.426 2.523 -0.840 - 3TET H41 116 1.209 2.297 -0.485 - 3TET H42 117 0.963 2.513 -0.245 - 3TET H43 118 0.849 2.381 -0.269 - 3TET H44 119 0.847 2.531 -0.372 - 3TET H45 120 0.997 2.662 -0.466 - 3TET H46 121 1.182 2.780 -0.593 - 3TET H47 122 1.317 2.231 -0.713 - 3TET H48 123 1.513 2.091 -0.772 - 3TET H49 124 1.732 2.142 -0.672 - 3TET H50 125 1.554 2.475 -0.459 - 3TET H51 126 1.830 2.231 -0.461 - 3TET H52 127 1.725 2.481 -0.366 - 3TET H53 128 1.906 2.343 -0.677 - 3TET H54 129 1.988 2.416 -0.540 - 3TET H55 130 1.849 2.501 -0.611 - 3TET H56 131 1.409 2.837 -0.557 - 3TET H57 132 1.588 2.962 -0.680 - 4TET C67 133 1.855 2.379 -0.247 - 4TET O7 134 1.930 2.281 -0.246 - 4TET C68 135 1.849 2.464 -0.132 - 4TET C69 136 1.747 2.554 -0.109 - 4TET C70 137 1.744 2.635 0.004 - 4TET C71 138 1.847 2.627 0.102 - 4TET C72 139 1.832 2.701 0.228 - 4TET C73 140 1.819 2.841 0.232 - 4TET C74 141 1.829 2.904 0.358 - 4TET C75 142 1.844 2.837 0.479 - 4TET O8 143 1.852 2.914 0.593 - 4TET C76 144 1.901 2.859 0.714 - 4TET C77 145 1.844 2.700 0.472 - 4TET C78 146 1.835 2.637 0.352 - 4TET C79 147 1.807 2.937 0.123 - 4TET C80 148 1.908 2.949 0.024 - 4TET C81 149 1.894 3.044 -0.078 - 4TET C82 150 1.780 3.129 -0.082 - 4TET C83 151 1.681 3.119 0.017 - 4TET C84 152 1.692 3.019 0.113 - 4TET C85 153 1.561 3.202 0.006 - 4TET N4 154 1.545 3.270 0.134 - 4TET C86 155 1.435 3.125 -0.040 - 4TET C87 156 1.949 2.526 0.082 - 4TET C88 157 1.949 2.446 -0.032 - 4TET H58 158 1.660 2.554 -0.176 - 4TET H59 159 1.655 2.696 0.013 - 4TET H60 160 1.808 3.011 0.358 - 4TET H61 161 1.975 2.779 0.707 - 4TET H62 162 1.819 2.810 0.767 - 4TET H63 163 1.947 2.938 0.775 - 4TET H64 164 1.861 2.638 0.559 - 4TET H65 165 1.842 2.529 0.345 - 4TET H66 166 2.000 2.896 0.046 - 4TET H67 167 1.970 3.058 -0.155 - 4TET H68 168 1.775 3.201 -0.163 - 4TET H69 169 1.612 3.010 0.186 - 4TET H70 170 1.580 3.286 -0.061 - 4TET H71 171 1.614 3.254 0.206 - 4TET H72 172 1.464 3.079 -0.135 - 4TET H73 173 1.354 3.196 -0.047 - 4TET H74 174 1.405 3.046 0.029 - 4TET H75 175 2.022 2.504 0.159 - 4TET H76 176 2.023 2.368 -0.043 - 5CAP C89 177 0.243 3.056 0.590 - 5CAP O9 178 0.385 3.076 0.570 - 5CAP H77 179 0.219 3.002 0.681 - 5CAP H78 180 0.200 3.005 0.503 - 5CAP H79 181 0.193 3.154 0.591 - 6CAP C90 182 1.414 3.676 0.247 - 6CAP C91 183 1.407 3.545 0.327 - 6CAP C92 184 1.266 3.493 0.348 - 6CAP C93 185 1.461 3.581 0.465 - 6CAP O10 186 1.496 3.440 0.273 - 6CAP C94 187 1.463 3.380 0.157 - 6CAP O11 188 1.391 3.426 0.067 - 6CAP H80 189 1.359 3.666 0.153 - 6CAP H81 190 1.516 3.707 0.226 - 6CAP H82 191 1.372 3.761 0.302 - 6CAP H83 192 1.270 3.392 0.388 - 6CAP H84 193 1.202 3.493 0.260 - 6CAP H85 194 1.213 3.544 0.430 - 6CAP H86 195 1.464 3.496 0.535 - 6CAP H87 196 1.559 3.629 0.454 - 6CAP H88 197 1.396 3.655 0.513 - 4.32113 4.32113 4.32113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10000.0 - 197 - 1TET C1 1 1.308 2.209 0.590 - 1TET O1 2 1.297 2.132 0.690 - 1TET C2 3 1.245 2.346 0.603 - 1TET C3 4 1.300 2.449 0.530 - 1TET C4 5 1.241 2.572 0.517 - 1TET C5 6 1.116 2.591 0.587 - 1TET C6 7 1.056 2.728 0.598 - 1TET C7 8 1.012 2.795 0.482 - 1TET C8 9 0.947 2.921 0.500 - 1TET C9 10 0.918 2.979 0.620 - 1TET O2 11 0.849 3.097 0.620 - 1TET C10 12 0.802 3.136 0.754 - 1TET C11 13 0.964 2.911 0.730 - 1TET C12 14 1.037 2.794 0.724 - 1TET C13 15 1.017 2.739 0.347 - 1TET C14 16 0.974 2.609 0.313 - 1TET C15 17 0.981 2.563 0.183 - 1TET C16 18 1.026 2.638 0.080 - 1TET C17 19 1.072 2.767 0.105 - 1TET C18 20 1.061 2.822 0.237 - 1TET C19 21 1.127 2.848 -0.006 - 1TET N1 22 1.266 2.875 0.016 - 1TET C20 23 1.048 2.977 -0.025 - 1TET C21 24 1.060 2.479 0.664 - 1TET C22 25 1.128 2.357 0.678 - 1TET H1 26 1.396 2.442 0.480 - 1TET H2 27 1.298 2.649 0.465 - 1TET H3 28 0.910 2.965 0.407 - 1TET H4 29 0.749 3.051 0.800 - 1TET H5 30 0.733 3.222 0.745 - 1TET H6 31 0.889 3.168 0.811 - 1TET H7 32 0.950 2.952 0.829 - 1TET H8 33 1.061 2.758 0.823 - 1TET H9 34 0.937 2.537 0.386 - 1TET H10 35 0.971 2.459 0.152 - 1TET H11 36 1.028 2.604 -0.024 - 1TET H12 37 1.102 2.918 0.266 - 1TET H13 38 1.130 2.791 -0.100 - 1TET H14 39 1.307 2.854 0.108 - 1TET H15 40 1.071 3.021 -0.122 - 1TET H16 41 1.073 3.045 0.057 - 1TET H17 42 0.939 2.968 -0.028 - 1TET H18 43 0.967 2.500 0.715 - 1TET H19 44 1.082 2.276 0.734 - 2TET C23 45 1.358 2.920 -0.080 - 2TET O3 46 1.318 2.929 -0.201 - 2TET C24 47 1.497 2.951 -0.042 - 2TET C25 48 1.536 2.943 0.088 - 2TET C26 49 1.662 2.978 0.134 - 2TET C27 50 1.762 3.023 0.045 - 2TET C28 51 1.896 3.062 0.102 - 2TET C29 52 2.015 3.036 0.037 - 2TET C30 53 2.136 3.090 0.091 - 2TET C31 54 2.138 3.154 0.214 - 2TET O4 55 2.260 3.204 0.253 - 2TET C32 56 2.259 3.309 0.346 - 2TET C33 57 2.017 3.174 0.285 - 2TET C34 58 1.902 3.133 0.226 - 2TET C35 59 2.029 2.951 -0.087 - 2TET C36 60 2.095 2.999 -0.203 - 2TET C37 61 2.124 2.922 -0.322 - 2TET C38 62 2.074 2.792 -0.317 - 2TET C39 63 2.004 2.745 -0.204 - 2TET C40 64 1.981 2.822 -0.091 - 2TET C41 65 1.960 2.599 -0.199 - 2TET N2 66 1.813 2.594 -0.198 - 2TET C42 67 2.021 2.526 -0.080 - 2TET C43 68 1.728 3.030 -0.094 - 2TET C44 69 1.595 2.995 -0.138 - 2TET H20 70 1.460 2.921 0.163 - 2TET H21 71 1.690 2.959 0.238 - 2TET H22 72 2.231 3.074 0.042 - 2TET H23 73 2.203 3.394 0.305 - 2TET H24 74 2.361 3.343 0.368 - 2TET H25 75 2.215 3.275 0.441 - 2TET H26 76 2.017 3.223 0.383 - 2TET H27 77 1.807 3.156 0.273 - 2TET H28 78 2.137 3.100 -0.196 - 2TET H29 79 2.181 2.964 -0.404 - 2TET H30 80 2.094 2.721 -0.396 - 2TET H31 81 1.927 2.781 -0.006 - 2TET H32 82 1.992 2.547 -0.289 - 2TET H33 83 1.765 2.673 -0.155 - 2TET H34 84 2.128 2.545 -0.080 - 2TET H35 85 2.002 2.419 -0.090 - 2TET H36 86 1.972 2.560 0.013 - 2TET H37 87 1.803 3.068 -0.162 - 2TET H38 88 1.571 3.006 -0.244 - 3TET C45 89 1.744 2.479 -0.228 - 3TET O5 90 1.802 2.383 -0.277 - 3TET C46 91 1.598 2.472 -0.211 - 3TET C47 92 1.521 2.585 -0.190 - 3TET C48 93 1.385 2.585 -0.186 - 3TET C49 94 1.324 2.460 -0.199 - 3TET C50 95 1.174 2.442 -0.212 - 3TET C51 96 1.098 2.519 -0.301 - 3TET C52 97 0.959 2.502 -0.291 - 3TET C53 98 0.895 2.406 -0.215 - 3TET O6 99 0.755 2.402 -0.216 - 3TET C54 100 0.694 2.335 -0.102 - 3TET C55 101 0.980 2.326 -0.130 - 3TET C56 102 1.116 2.352 -0.119 - 3TET C57 103 1.156 2.618 -0.397 - 3TET C58 104 1.266 2.591 -0.477 - 3TET C59 105 1.315 2.689 -0.568 - 3TET C60 106 1.249 2.813 -0.574 - 3TET C61 107 1.144 2.844 -0.490 - 3TET C62 108 1.091 2.742 -0.409 - 3TET C63 109 1.089 2.986 -0.490 - 3TET N3 110 1.188 3.073 -0.422 - 3TET C64 111 0.952 3.006 -0.423 - 3TET C65 112 1.398 2.340 -0.220 - 3TET C66 113 1.535 2.349 -0.227 - 3TET H39 114 1.571 2.680 -0.180 - 3TET H40 115 1.321 2.672 -0.178 - 3TET H41 116 0.897 2.569 -0.350 - 3TET H42 117 0.588 2.365 -0.102 - 3TET H43 118 0.735 2.355 -0.002 - 3TET H44 119 0.702 2.228 -0.118 - 3TET H45 120 0.938 2.248 -0.066 - 3TET H46 121 1.170 2.301 -0.041 - 3TET H47 122 1.308 2.491 -0.489 - 3TET H48 123 1.406 2.674 -0.625 - 3TET H49 124 1.288 2.888 -0.641 - 3TET H50 125 1.016 2.763 -0.334 - 3TET H51 126 1.079 3.011 -0.595 - 3TET H52 127 1.203 3.057 -0.323 - 3TET H53 128 0.880 2.955 -0.487 - 3TET H54 129 0.925 3.111 -0.411 - 3TET H55 130 0.943 2.970 -0.320 - 3TET H56 131 1.352 2.244 -0.242 - 3TET H57 132 1.592 2.259 -0.247 - 4TET C67 133 1.282 3.154 -0.482 - 4TET O7 134 1.275 3.170 -0.602 - 4TET C68 135 1.374 3.235 -0.405 - 4TET C69 136 1.476 3.310 -0.469 - 4TET C70 137 1.567 3.392 -0.398 - 4TET C71 138 1.569 3.403 -0.262 - 4TET C72 139 1.667 3.483 -0.186 - 4TET C73 140 1.675 3.620 -0.209 - 4TET C74 141 1.782 3.687 -0.141 - 4TET C75 142 1.867 3.624 -0.054 - 4TET O8 143 1.961 3.710 -0.004 - 4TET C76 144 2.007 3.679 0.128 - 4TET C77 145 1.852 3.491 -0.026 - 4TET C78 146 1.752 3.421 -0.096 - 4TET C79 147 1.594 3.701 -0.309 - 4TET C80 148 1.456 3.718 -0.303 - 4TET C81 149 1.393 3.793 -0.398 - 4TET C82 150 1.462 3.839 -0.511 - 4TET C83 151 1.599 3.831 -0.523 - 4TET C84 152 1.666 3.767 -0.416 - 4TET C85 153 1.664 3.882 -0.649 - 4TET N4 154 1.750 3.787 -0.715 - 4TET C86 155 1.744 3.997 -0.610 - 4TET C87 156 1.468 3.326 -0.197 - 4TET C88 157 1.369 3.250 -0.267 - 4TET H58 158 1.499 3.302 -0.574 - 4TET H59 159 1.636 3.454 -0.454 - 4TET H60 160 1.799 3.792 -0.164 - 4TET H61 161 1.926 3.690 0.199 - 4TET H62 162 2.081 3.759 0.144 - 4TET H63 163 2.057 3.582 0.142 - 4TET H64 164 1.917 3.435 0.041 - 4TET H65 165 1.734 3.315 -0.089 - 4TET H66 166 1.389 3.674 -0.229 - 4TET H67 167 1.289 3.824 -0.388 - 4TET H68 168 1.398 3.886 -0.584 - 4TET H69 169 1.774 3.766 -0.414 - 4TET H70 170 1.590 3.914 -0.722 - 4TET H71 171 1.789 3.708 -0.663 - 4TET H72 172 1.776 4.055 -0.698 - 4TET H73 173 1.831 3.971 -0.550 - 4TET H74 174 1.681 4.064 -0.550 - 4TET H75 175 1.457 3.347 -0.090 - 4TET H76 176 1.288 3.198 -0.216 - 5CAP C89 177 1.469 2.069 0.477 - 5CAP O9 178 1.384 2.186 0.475 - 5CAP H77 179 1.528 2.066 0.385 - 5CAP H78 180 1.421 1.976 0.510 - 5CAP H79 181 1.551 2.097 0.544 - 6CAP C90 182 1.746 3.747 -1.142 - 6CAP C91 183 1.733 3.884 -1.074 - 6CAP C92 184 1.613 3.966 -1.136 - 6CAP C93 185 1.862 3.969 -1.085 - 6CAP O10 186 1.705 3.874 -0.929 - 6CAP C94 187 1.786 3.800 -0.850 - 6CAP O11 188 1.884 3.731 -0.881 - 6CAP H80 189 1.664 3.683 -1.111 - 6CAP H81 190 1.839 3.692 -1.125 - 6CAP H82 191 1.737 3.760 -1.251 - 6CAP H83 192 1.519 3.936 -1.089 - 6CAP H84 193 1.613 3.955 -1.244 - 6CAP H85 194 1.632 4.071 -1.114 - 6CAP H86 195 1.952 3.908 -1.077 - 6CAP H87 196 1.867 4.014 -1.185 - 6CAP H88 197 1.863 4.046 -1.008 - 4.35472 4.35472 4.35472 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12000.0 - 197 - 1TET C1 1 1.292 2.269 0.656 - 1TET O1 2 1.251 2.202 0.752 - 1TET C2 3 1.231 2.400 0.637 - 1TET C3 4 1.290 2.491 0.551 - 1TET C4 5 1.226 2.613 0.521 - 1TET C5 6 1.100 2.643 0.571 - 1TET C6 7 1.035 2.770 0.537 - 1TET C7 8 1.029 2.818 0.405 - 1TET C8 9 0.973 2.947 0.390 - 1TET C9 10 0.934 3.028 0.493 - 1TET O2 11 0.881 3.153 0.454 - 1TET C10 12 0.804 3.220 0.551 - 1TET C11 13 0.959 2.990 0.621 - 1TET C12 14 1.011 2.859 0.640 - 1TET C13 15 1.065 2.739 0.285 - 1TET C14 16 1.023 2.602 0.271 - 1TET C15 17 1.032 2.534 0.148 - 1TET C16 18 1.086 2.600 0.036 - 1TET C17 19 1.127 2.733 0.041 - 1TET C18 20 1.120 2.798 0.167 - 1TET C19 21 1.182 2.791 -0.086 - 1TET N1 22 1.305 2.860 -0.046 - 1TET C20 23 1.092 2.889 -0.153 - 1TET C21 24 1.033 2.553 0.653 - 1TET C22 25 1.099 2.436 0.689 - 1TET H1 26 1.384 2.460 0.505 - 1TET H2 27 1.272 2.675 0.444 - 1TET H3 28 0.965 2.991 0.291 - 1TET H4 29 0.868 3.270 0.625 - 1TET H5 30 0.739 3.155 0.608 - 1TET H6 31 0.746 3.302 0.504 - 1TET H7 32 0.959 3.056 0.707 - 1TET H8 33 1.030 2.827 0.742 - 1TET H9 34 0.961 2.555 0.346 - 1TET H10 35 0.996 2.433 0.127 - 1TET H11 36 1.087 2.542 -0.055 - 1TET H12 37 1.155 2.902 0.176 - 1TET H13 38 1.206 2.711 -0.156 - 1TET H14 39 1.325 2.872 0.054 - 1TET H15 40 1.008 2.845 -0.210 - 1TET H16 41 1.142 2.950 -0.228 - 1TET H17 42 1.051 2.957 -0.078 - 1TET H18 43 0.931 2.575 0.683 - 1TET H19 44 1.048 2.369 0.759 - 2TET C23 45 1.414 2.885 -0.129 - 2TET O3 46 1.404 2.877 -0.251 - 2TET C24 47 1.542 2.936 -0.067 - 2TET C25 48 1.570 2.928 0.066 - 2TET C26 49 1.696 2.965 0.116 - 2TET C27 50 1.794 3.019 0.034 - 2TET C28 51 1.927 3.065 0.090 - 2TET C29 52 2.052 3.011 0.042 - 2TET C30 53 2.172 3.048 0.098 - 2TET C31 54 2.175 3.148 0.202 - 2TET O4 55 2.301 3.174 0.256 - 2TET C32 56 2.319 3.296 0.334 - 2TET C33 57 2.051 3.202 0.245 - 2TET C34 58 1.931 3.155 0.194 - 2TET C35 59 2.069 2.907 -0.061 - 2TET C36 60 2.126 2.939 -0.184 - 2TET C37 61 2.144 2.840 -0.279 - 2TET C38 62 2.110 2.707 -0.248 - 2TET C39 63 2.046 2.671 -0.128 - 2TET C40 64 2.032 2.774 -0.033 - 2TET C41 65 2.016 2.529 -0.095 - 2TET N2 66 1.873 2.513 -0.109 - 2TET C42 67 2.065 2.493 0.046 - 2TET C43 68 1.765 3.034 -0.102 - 2TET C44 69 1.644 2.991 -0.153 - 2TET H20 70 1.487 2.896 0.129 - 2TET H21 71 1.712 2.953 0.223 - 2TET H22 72 2.263 3.025 0.044 - 2TET H23 73 2.291 3.387 0.279 - 2TET H24 74 2.422 3.303 0.368 - 2TET H25 75 2.259 3.291 0.424 - 2TET H26 76 2.051 3.272 0.328 - 2TET H27 77 1.836 3.181 0.241 - 2TET H28 78 2.143 3.043 -0.210 - 2TET H29 79 2.178 2.871 -0.378 - 2TET H30 80 2.136 2.637 -0.327 - 2TET H31 81 1.972 2.755 0.056 - 2TET H32 82 2.065 2.459 -0.163 - 2TET H33 83 1.819 2.596 -0.135 - 2TET H34 84 2.163 2.539 0.066 - 2TET H35 85 2.080 2.384 0.043 - 2TET H36 86 2.003 2.525 0.130 - 2TET H37 87 1.847 3.080 -0.157 - 2TET H38 88 1.630 3.012 -0.260 - 3TET C45 89 1.816 2.386 -0.140 - 3TET O5 90 1.874 2.279 -0.125 - 3TET C46 91 1.677 2.384 -0.172 - 3TET C47 92 1.595 2.498 -0.152 - 3TET C48 93 1.463 2.494 -0.185 - 3TET C49 94 1.400 2.373 -0.231 - 3TET C50 95 1.254 2.376 -0.248 - 3TET C51 96 1.187 2.459 -0.346 - 3TET C52 97 1.048 2.461 -0.349 - 3TET C53 98 0.972 2.380 -0.256 - 3TET O6 99 0.838 2.405 -0.263 - 3TET C54 100 0.774 2.410 -0.133 - 3TET C55 101 1.042 2.304 -0.160 - 3TET C56 102 1.179 2.296 -0.159 - 3TET C57 103 1.249 2.542 -0.449 - 3TET C58 104 1.357 2.487 -0.526 - 3TET C59 105 1.399 2.562 -0.639 - 3TET C60 106 1.360 2.692 -0.661 - 3TET C61 107 1.260 2.746 -0.580 - 3TET C62 108 1.199 2.668 -0.480 - 3TET C63 109 1.213 2.893 -0.600 - 3TET N3 110 1.289 2.985 -0.516 - 3TET C64 111 1.061 2.919 -0.572 - 3TET C65 112 1.477 2.261 -0.244 - 3TET C66 113 1.616 2.261 -0.215 - 3TET H39 114 1.641 2.592 -0.124 - 3TET H40 115 1.397 2.578 -0.168 - 3TET H41 116 0.981 2.520 -0.409 - 3TET H42 117 0.834 2.460 -0.056 - 3TET H43 118 0.761 2.308 -0.100 - 3TET H44 119 0.673 2.449 -0.150 - 3TET H45 120 0.984 2.244 -0.091 - 3TET H46 121 1.233 2.243 -0.080 - 3TET H47 122 1.399 2.389 -0.507 - 3TET H48 123 1.477 2.512 -0.695 - 3TET H49 124 1.403 2.742 -0.747 - 3TET H50 125 1.117 2.709 -0.423 - 3TET H51 126 1.232 2.926 -0.702 - 3TET H52 127 1.340 2.949 -0.436 - 3TET H53 128 1.009 2.847 -0.635 - 3TET H54 129 1.029 3.020 -0.599 - 3TET H55 130 1.040 2.906 -0.465 - 3TET H56 131 1.438 2.165 -0.279 - 3TET H57 132 1.681 2.176 -0.227 - 4TET C67 133 1.318 3.115 -0.549 - 4TET O7 134 1.272 3.157 -0.651 - 4TET C68 135 1.406 3.196 -0.464 - 4TET C69 136 1.496 3.288 -0.526 - 4TET C70 137 1.575 3.367 -0.439 - 4TET C71 138 1.560 3.349 -0.297 - 4TET C72 139 1.635 3.437 -0.208 - 4TET C73 140 1.671 3.572 -0.230 - 4TET C74 141 1.781 3.632 -0.159 - 4TET C75 142 1.854 3.564 -0.064 - 4TET O8 143 1.958 3.640 -0.017 - 4TET C76 144 2.039 3.595 0.093 - 4TET C77 145 1.813 3.434 -0.031 - 4TET C78 146 1.704 3.374 -0.106 - 4TET C79 147 1.599 3.656 -0.325 - 4TET C80 148 1.461 3.642 -0.337 - 4TET C81 149 1.383 3.734 -0.412 - 4TET C82 150 1.449 3.837 -0.483 - 4TET C83 151 1.586 3.847 -0.484 - 4TET C84 152 1.662 3.754 -0.402 - 4TET C85 153 1.651 3.952 -0.570 - 4TET N4 154 1.622 3.925 -0.714 - 4TET C86 155 1.799 3.964 -0.560 - 4TET C87 156 1.474 3.255 -0.245 - 4TET C88 157 1.396 3.179 -0.327 - 4TET H58 158 1.503 3.294 -0.634 - 4TET H59 159 1.653 3.427 -0.487 - 4TET H60 160 1.809 3.737 -0.173 - 4TET H61 161 2.076 3.678 0.154 - 4TET H62 162 2.125 3.539 0.057 - 4TET H63 163 1.987 3.530 0.164 - 4TET H64 164 1.873 3.370 0.033 - 4TET H65 165 1.686 3.271 -0.077 - 4TET H66 166 1.400 3.571 -0.283 - 4TET H67 167 1.275 3.729 -0.416 - 4TET H68 168 1.389 3.908 -0.540 - 4TET H69 169 1.769 3.771 -0.401 - 4TET H70 170 1.611 4.053 -0.551 - 4TET H71 171 1.633 3.828 -0.743 - 4TET H72 172 1.847 3.872 -0.595 - 4TET H73 173 1.821 3.977 -0.453 - 4TET H74 174 1.835 4.040 -0.629 - 4TET H75 175 1.459 3.241 -0.138 - 4TET H76 176 1.329 3.107 -0.283 - 5CAP C89 177 1.479 2.126 0.629 - 5CAP O9 178 1.396 2.226 0.572 - 5CAP H77 179 1.421 2.036 0.649 - 5CAP H78 180 1.528 2.154 0.723 - 5CAP H79 181 1.565 2.106 0.564 - 6CAP C90 182 1.237 4.077 -0.832 - 6CAP C91 183 1.357 4.168 -0.815 - 6CAP C92 184 1.309 4.284 -0.727 - 6CAP C93 185 1.402 4.236 -0.951 - 6CAP O10 186 1.464 4.110 -0.737 - 6CAP C94 187 1.523 3.993 -0.788 - 6CAP O11 188 1.499 3.939 -0.894 - 6CAP H80 189 1.251 4.011 -0.917 - 6CAP H81 190 1.150 4.133 -0.867 - 6CAP H82 191 1.217 4.021 -0.740 - 6CAP H83 192 1.393 4.347 -0.697 - 6CAP H84 193 1.254 4.249 -0.639 - 6CAP H85 194 1.242 4.352 -0.780 - 6CAP H86 195 1.485 4.305 -0.931 - 6CAP H87 196 1.422 4.165 -1.031 - 6CAP H88 197 1.324 4.302 -0.993 - 4.35575 4.35575 4.35575 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16000.0 - 197 - 1TET C1 1 1.006 2.209 0.361 - 1TET O1 2 0.975 2.100 0.315 - 1TET C2 3 1.063 2.205 0.501 - 1TET C3 4 1.143 2.311 0.550 - 1TET C4 5 1.204 2.300 0.670 - 1TET C5 6 1.182 2.194 0.758 - 1TET C6 7 1.242 2.189 0.890 - 1TET C7 8 1.235 2.307 0.978 - 1TET C8 9 1.309 2.307 1.092 - 1TET C9 10 1.395 2.199 1.130 - 1TET O2 11 1.461 2.222 1.246 - 1TET C10 12 1.495 2.093 1.314 - 1TET C11 13 1.407 2.093 1.042 - 1TET C12 14 1.336 2.089 0.918 - 1TET C13 15 1.141 2.424 0.961 - 1TET C14 16 1.008 2.408 0.919 - 1TET C15 17 0.925 2.522 0.915 - 1TET C16 18 0.970 2.647 0.950 - 1TET C17 19 1.102 2.666 0.986 - 1TET C18 20 1.184 2.553 0.998 - 1TET C19 21 1.157 2.806 1.006 - 1TET N1 22 1.272 2.827 0.922 - 1TET C20 23 1.193 2.833 1.152 - 1TET C21 24 1.102 2.089 0.711 - 1TET C22 25 1.046 2.092 0.584 - 1TET H1 26 1.170 2.395 0.488 - 1TET H2 27 1.264 2.384 0.705 - 1TET H3 28 1.291 2.391 1.158 - 1TET H4 29 1.574 2.042 1.258 - 1TET H5 30 1.406 2.029 1.320 - 1TET H6 31 1.541 2.112 1.411 - 1TET H7 32 1.467 2.005 1.064 - 1TET H8 33 1.355 2.014 0.842 - 1TET H9 34 0.967 2.309 0.903 - 1TET H10 35 0.820 2.510 0.891 - 1TET H11 36 0.903 2.732 0.946 - 1TET H12 37 1.288 2.568 1.026 - 1TET H13 38 1.074 2.874 0.984 - 1TET H14 39 1.361 2.782 0.948 - 1TET H15 40 1.210 2.735 1.198 - 1TET H16 41 1.108 2.888 1.194 - 1TET H17 42 1.287 2.888 1.165 - 1TET H18 43 1.079 2.003 0.773 - 1TET H19 44 0.980 2.011 0.557 - 2TET C23 45 1.286 2.908 0.814 - 2TET O3 46 1.193 2.980 0.782 - 2TET C24 47 1.407 2.916 0.715 - 2TET C25 48 1.491 2.809 0.714 - 2TET C26 49 1.613 2.822 0.639 - 2TET C27 50 1.638 2.932 0.555 - 2TET C28 51 1.757 2.937 0.471 - 2TET C29 52 1.758 2.993 0.340 - 2TET C30 53 1.880 3.016 0.282 - 2TET C31 54 2.003 2.976 0.329 - 2TET O4 55 2.124 2.987 0.264 - 2TET C32 56 2.130 3.070 0.145 - 2TET C33 57 2.000 2.916 0.459 - 2TET C34 58 1.880 2.914 0.532 - 2TET C35 59 1.637 3.036 0.266 - 2TET C36 60 1.608 3.175 0.252 - 2TET C37 61 1.493 3.219 0.191 - 2TET C38 62 1.408 3.124 0.139 - 2TET C39 63 1.430 2.983 0.154 - 2TET C40 64 1.546 2.942 0.219 - 2TET C41 65 1.324 2.893 0.105 - 2TET N2 66 1.278 2.933 -0.032 - 2TET C42 67 1.206 2.888 0.206 - 2TET C43 68 1.540 3.031 0.550 - 2TET C44 69 1.427 3.029 0.631 - 2TET H20 70 1.477 2.713 0.764 - 2TET H21 71 1.686 2.741 0.642 - 2TET H22 72 1.876 3.053 0.180 - 2TET H23 73 2.072 3.032 0.060 - 2TET H24 74 2.236 3.084 0.128 - 2TET H25 75 2.108 3.175 0.171 - 2TET H26 76 2.088 2.881 0.512 - 2TET H27 77 1.875 2.877 0.634 - 2TET H28 78 1.682 3.245 0.288 - 2TET H29 79 1.481 3.325 0.174 - 2TET H30 80 1.328 3.171 0.083 - 2TET H31 81 1.570 2.837 0.236 - 2TET H32 82 1.367 2.792 0.100 - 2TET H33 83 1.193 2.986 -0.049 - 2TET H34 84 1.169 2.990 0.218 - 2TET H35 85 1.253 2.847 0.296 - 2TET H36 86 1.121 2.827 0.172 - 2TET H37 87 1.555 3.124 0.495 - 2TET H38 88 1.358 3.112 0.635 - 3TET C45 89 1.324 2.869 -0.149 - 3TET O5 90 1.411 2.781 -0.135 - 3TET C46 91 1.244 2.870 -0.272 - 3TET C47 92 1.114 2.907 -0.274 - 3TET C48 93 1.037 2.903 -0.393 - 3TET C49 94 1.094 2.863 -0.516 - 3TET C50 95 1.014 2.859 -0.639 - 3TET C51 96 1.061 2.913 -0.764 - 3TET C52 97 0.976 2.907 -0.875 - 3TET C53 98 0.850 2.847 -0.870 - 3TET O6 99 0.768 2.838 -0.977 - 3TET C54 100 0.732 2.957 -1.039 - 3TET C55 101 0.806 2.794 -0.752 - 3TET C56 102 0.889 2.798 -0.639 - 3TET C57 103 1.195 2.982 -0.781 - 3TET C58 104 1.274 2.953 -0.892 - 3TET C59 105 1.394 3.019 -0.909 - 3TET C60 106 1.434 3.126 -0.822 - 3TET C61 107 1.350 3.156 -0.712 - 3TET C62 108 1.235 3.080 -0.689 - 3TET C63 109 1.386 3.264 -0.615 - 3TET N3 110 1.458 3.376 -0.687 - 3TET C64 111 1.472 3.196 -0.510 - 3TET C65 112 1.227 2.825 -0.518 - 3TET C66 113 1.296 2.822 -0.395 - 3TET H39 114 1.060 2.945 -0.187 - 3TET H40 115 0.935 2.939 -0.388 - 3TET H41 116 1.011 2.948 -0.969 - 3TET H42 117 0.819 3.003 -1.088 - 3TET H43 118 0.690 3.029 -0.969 - 3TET H44 119 0.662 2.936 -1.121 - 3TET H45 120 0.704 2.754 -0.744 - 3TET H46 121 0.840 2.774 -0.545 - 3TET H47 122 1.244 2.872 -0.959 - 3TET H48 123 1.457 2.992 -0.992 - 3TET H49 124 1.527 3.182 -0.830 - 3TET H50 125 1.172 3.096 -0.601 - 3TET H51 126 1.303 3.298 -0.554 - 3TET H52 127 1.554 3.360 -0.716 - 3TET H53 128 1.492 3.266 -0.429 - 3TET H54 129 1.563 3.165 -0.563 - 3TET H55 130 1.431 3.102 -0.471 - 3TET H56 131 1.273 2.778 -0.605 - 3TET H57 132 1.399 2.791 -0.397 - 4TET C67 133 1.413 3.505 -0.676 - 4TET O7 134 1.326 3.540 -0.598 - 4TET C68 135 1.489 3.612 -0.735 - 4TET C69 136 1.503 3.738 -0.670 - 4TET C70 137 1.575 3.848 -0.724 - 4TET C71 138 1.624 3.832 -0.860 - 4TET C72 139 1.696 3.948 -0.916 - 4TET C73 140 1.827 3.944 -0.984 - 4TET C74 141 1.883 4.069 -1.024 - 4TET C75 142 1.828 4.196 -0.998 - 4TET O8 143 1.883 4.316 -1.043 - 4TET C76 144 2.014 4.331 -1.099 - 4TET C77 145 1.700 4.196 -0.936 - 4TET C78 146 1.633 4.074 -0.891 - 4TET C79 147 1.897 3.819 -1.027 - 4TET C80 148 1.950 3.805 -1.156 - 4TET C81 149 2.026 3.695 -1.186 - 4TET C82 150 2.057 3.593 -1.096 - 4TET C83 151 1.999 3.605 -0.963 - 4TET C84 152 1.925 3.720 -0.930 - 4TET C85 153 2.017 3.486 -0.863 - 4TET N4 154 1.887 3.450 -0.805 - 4TET C86 155 2.126 3.517 -0.757 - 4TET C87 156 1.610 3.710 -0.927 - 4TET C88 157 1.548 3.603 -0.860 - 4TET H58 158 1.456 3.753 -0.574 - 4TET H59 159 1.578 3.947 -0.681 - 4TET H60 160 1.974 4.065 -1.084 - 4TET H61 161 2.009 4.301 -1.203 - 4TET H62 162 2.082 4.260 -1.052 - 4TET H63 163 2.045 4.435 -1.090 - 4TET H64 164 1.660 4.296 -0.918 - 4TET H65 165 1.533 4.085 -0.850 - 4TET H66 166 1.926 3.886 -1.225 - 4TET H67 167 2.063 3.681 -1.288 - 4TET H68 168 2.117 3.512 -1.135 - 4TET H69 169 1.882 3.731 -0.831 - 4TET H70 170 2.057 3.398 -0.916 - 4TET H71 171 1.807 3.503 -0.838 - 4TET H72 172 2.222 3.527 -0.809 - 4TET H73 173 2.135 3.436 -0.683 - 4TET H74 174 2.096 3.607 -0.703 - 4TET H75 175 1.649 3.701 -1.028 - 4TET H76 176 1.545 3.509 -0.916 - 5CAP C89 177 0.951 2.331 0.163 - 5CAP O9 178 0.998 2.333 0.299 - 5CAP H77 179 0.919 2.431 0.130 - 5CAP H78 180 0.874 2.259 0.135 - 5CAP H79 181 1.034 2.303 0.098 - 6CAP C90 182 1.837 3.039 -0.814 - 6CAP C91 183 1.926 3.103 -0.706 - 6CAP C92 184 2.063 3.041 -0.715 - 6CAP C93 185 1.869 3.085 -0.564 - 6CAP O10 186 1.956 3.238 -0.726 - 6CAP C94 187 1.859 3.325 -0.755 - 6CAP O11 188 1.743 3.316 -0.731 - 6CAP H80 189 1.830 2.934 -0.787 - 6CAP H81 190 1.883 3.046 -0.913 - 6CAP H82 191 1.736 3.079 -0.819 - 6CAP H83 192 2.113 3.061 -0.810 - 6CAP H84 193 2.075 2.935 -0.694 - 6CAP H85 194 2.134 3.090 -0.649 - 6CAP H86 195 1.945 3.113 -0.490 - 6CAP H87 196 1.779 3.146 -0.548 - 6CAP H88 197 1.845 2.980 -0.545 - 4.33960 4.33960 4.33960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18000.0 - 197 - 1TET C1 1 0.753 2.486 0.784 - 1TET O1 2 0.651 2.416 0.792 - 1TET C2 3 0.875 2.414 0.745 - 1TET C3 4 0.997 2.484 0.728 - 1TET C4 5 1.117 2.419 0.704 - 1TET C5 6 1.121 2.279 0.698 - 1TET C6 7 1.254 2.209 0.696 - 1TET C7 8 1.356 2.229 0.792 - 1TET C8 9 1.479 2.169 0.773 - 1TET C9 10 1.510 2.094 0.655 - 1TET O2 11 1.637 2.049 0.629 - 1TET C10 12 1.660 1.975 0.516 - 1TET C11 13 1.406 2.079 0.563 - 1TET C12 14 1.283 2.137 0.588 - 1TET C13 15 1.346 2.317 0.911 - 1TET C14 16 1.237 2.318 0.996 - 1TET C15 17 1.216 2.414 1.096 - 1TET C16 18 1.323 2.507 1.115 - 1TET C17 19 1.444 2.492 1.051 - 1TET C18 20 1.453 2.399 0.945 - 1TET C19 21 1.574 2.559 1.082 - 1TET N1 22 1.622 2.627 0.966 - 1TET C20 23 1.681 2.460 1.135 - 1TET C21 24 1.004 2.205 0.711 - 1TET C22 25 0.879 2.270 0.737 - 1TET H1 26 0.998 2.592 0.734 - 1TET H2 27 1.210 2.474 0.700 - 1TET H3 28 1.553 2.186 0.850 - 1TET H4 29 1.642 2.047 0.436 - 1TET H5 30 1.591 1.891 0.504 - 1TET H6 31 1.761 1.933 0.513 - 1TET H7 32 1.415 2.031 0.466 - 1TET H8 33 1.211 2.134 0.507 - 1TET H9 34 1.164 2.240 0.975 - 1TET H10 35 1.128 2.411 1.159 - 1TET H11 36 1.310 2.580 1.195 - 1TET H12 37 1.535 2.399 0.874 - 1TET H13 38 1.555 2.626 1.166 - 1TET H14 39 1.629 2.574 0.879 - 1TET H15 40 1.639 2.400 1.217 - 1TET H16 41 1.757 2.525 1.180 - 1TET H17 42 1.729 2.396 1.062 - 1TET H18 43 1.001 2.097 0.709 - 1TET H19 44 0.789 2.213 0.755 - 2TET C23 45 1.625 2.761 0.951 - 2TET O3 46 1.580 2.838 1.034 - 2TET C24 47 1.676 2.819 0.825 - 2TET C25 48 1.682 2.745 0.711 - 2TET C26 49 1.725 2.796 0.589 - 2TET C27 50 1.768 2.929 0.581 - 2TET C28 51 1.821 2.997 0.463 - 2TET C29 52 1.763 2.996 0.336 - 2TET C30 53 1.831 3.047 0.226 - 2TET C31 54 1.952 3.115 0.239 - 2TET O4 55 2.026 3.178 0.140 - 2TET C32 56 1.998 3.133 0.003 - 2TET C33 57 2.007 3.123 0.366 - 2TET C34 58 1.950 3.057 0.476 - 2TET C35 59 1.621 2.952 0.307 - 2TET C36 60 1.524 2.976 0.407 - 2TET C37 61 1.393 2.934 0.382 - 2TET C38 62 1.364 2.854 0.269 - 2TET C39 63 1.464 2.837 0.174 - 2TET C40 64 1.594 2.889 0.186 - 2TET C41 65 1.432 2.754 0.051 - 2TET N2 66 1.346 2.837 -0.034 - 2TET C42 67 1.366 2.619 0.078 - 2TET C43 68 1.751 3.009 0.692 - 2TET C44 69 1.712 2.956 0.813 - 2TET H20 70 1.647 2.642 0.708 - 2TET H21 71 1.732 2.729 0.503 - 2TET H22 72 1.777 3.044 0.132 - 2TET H23 73 2.074 3.165 -0.069 - 2TET H24 74 1.904 3.178 -0.028 - 2TET H25 75 1.980 3.025 0.001 - 2TET H26 76 2.097 3.184 0.375 - 2TET H27 77 1.998 3.057 0.574 - 2TET H28 78 1.547 3.027 0.501 - 2TET H29 79 1.316 2.961 0.453 - 2TET H30 80 1.262 2.818 0.258 - 2TET H31 81 1.676 2.859 0.121 - 2TET H32 82 1.528 2.732 0.001 - 2TET H33 83 1.277 2.901 0.004 - 2TET H34 84 1.373 2.559 -0.012 - 2TET H35 85 1.260 2.635 0.096 - 2TET H36 86 1.414 2.558 0.155 - 2TET H37 87 1.772 3.115 0.690 - 2TET H38 88 1.710 3.016 0.904 - 3TET C45 89 1.353 2.838 -0.173 - 3TET O5 90 1.437 2.777 -0.236 - 3TET C46 91 1.251 2.905 -0.254 - 3TET C47 92 1.166 3.006 -0.206 - 3TET C48 93 1.060 3.059 -0.281 - 3TET C49 94 1.034 3.012 -0.409 - 3TET C50 95 0.908 3.062 -0.479 - 3TET C51 96 0.909 3.125 -0.603 - 3TET C52 97 0.785 3.170 -0.650 - 3TET C53 98 0.660 3.146 -0.588 - 3TET O6 99 0.551 3.202 -0.644 - 3TET C54 100 0.422 3.167 -0.591 - 3TET C55 101 0.661 3.074 -0.472 - 3TET C56 102 0.783 3.033 -0.416 - 3TET C57 103 1.031 3.158 -0.679 - 3TET C58 104 1.037 3.128 -0.822 - 3TET C59 105 1.152 3.162 -0.888 - 3TET C60 106 1.256 3.232 -0.825 - 3TET C61 107 1.249 3.258 -0.693 - 3TET C62 108 1.138 3.222 -0.617 - 3TET C63 109 1.361 3.327 -0.611 - 3TET N3 110 1.427 3.433 -0.689 - 3TET C64 111 1.470 3.227 -0.564 - 3TET C65 112 1.114 2.916 -0.464 - 3TET C66 113 1.228 2.871 -0.392 - 3TET H39 114 1.180 3.046 -0.107 - 3TET H40 115 0.994 3.137 -0.243 - 3TET H41 116 0.785 3.230 -0.741 - 3TET H42 117 0.350 3.178 -0.672 - 3TET H43 118 0.392 3.230 -0.507 - 3TET H44 119 0.426 3.062 -0.559 - 3TET H45 120 0.572 3.048 -0.415 - 3TET H46 121 0.781 2.973 -0.325 - 3TET H47 122 0.950 3.085 -0.871 - 3TET H48 123 1.170 3.139 -0.993 - 3TET H49 124 1.350 3.249 -0.875 - 3TET H50 125 1.134 3.250 -0.512 - 3TET H51 126 1.310 3.369 -0.523 - 3TET H52 127 1.475 3.407 -0.775 - 3TET H53 128 1.423 3.146 -0.508 - 3TET H54 129 1.548 3.279 -0.507 - 3TET H55 130 1.511 3.187 -0.658 - 3TET H56 131 1.098 2.878 -0.565 - 3TET H57 132 1.300 2.805 -0.440 - 4TET C67 133 1.439 3.566 -0.639 - 4TET O7 134 1.403 3.591 -0.527 - 4TET C68 135 1.517 3.661 -0.720 - 4TET C69 136 1.567 3.780 -0.667 - 4TET C70 137 1.651 3.867 -0.736 - 4TET C71 138 1.690 3.843 -0.872 - 4TET C72 139 1.791 3.927 -0.941 - 4TET C73 140 1.900 3.870 -1.012 - 4TET C74 141 1.992 3.961 -1.076 - 4TET C75 142 1.985 4.099 -1.062 - 4TET O8 143 2.083 4.168 -1.130 - 4TET C76 144 2.070 4.314 -1.136 - 4TET C77 145 1.883 4.147 -0.982 - 4TET C78 146 1.786 4.066 -0.922 - 4TET C79 147 1.933 3.726 -1.026 - 4TET C80 148 1.979 3.674 -1.150 - 4TET C81 149 2.003 3.543 -1.159 - 4TET C82 150 1.995 3.456 -1.048 - 4TET C83 151 1.964 3.505 -0.918 - 4TET C84 152 1.931 3.640 -0.916 - 4TET C85 153 1.928 3.412 -0.804 - 4TET N4 154 1.779 3.399 -0.812 - 4TET C86 155 1.986 3.452 -0.667 - 4TET C87 156 1.635 3.732 -0.930 - 4TET C88 157 1.551 3.644 -0.853 - 4TET H58 158 1.542 3.799 -0.562 - 4TET H59 159 1.684 3.958 -0.686 - 4TET H60 160 2.076 3.927 -1.137 - 4TET H61 161 1.968 4.343 -1.163 - 4TET H62 162 2.137 4.345 -1.217 - 4TET H63 163 2.094 4.370 -1.045 - 4TET H64 164 1.875 4.256 -0.974 - 4TET H65 165 1.704 4.110 -0.867 - 4TET H66 166 1.982 3.744 -1.232 - 4TET H67 167 2.025 3.509 -1.259 - 4TET H68 168 2.014 3.351 -1.069 - 4TET H69 169 1.910 3.696 -0.824 - 4TET H70 170 1.971 3.314 -0.825 - 4TET H71 171 1.718 3.479 -0.822 - 4TET H72 172 2.094 3.430 -0.664 - 4TET H73 173 1.935 3.399 -0.587 - 4TET H74 174 1.974 3.558 -0.642 - 4TET H75 175 1.663 3.701 -1.030 - 4TET H76 176 1.518 3.553 -0.903 - 5CAP C89 177 0.653 2.688 0.863 - 5CAP O9 178 0.763 2.621 0.799 - 5CAP H77 179 0.642 2.660 0.968 - 5CAP H78 180 0.560 2.667 0.810 - 5CAP H79 181 0.677 2.794 0.860 - 6CAP C90 182 1.601 3.081 -1.052 - 6CAP C91 183 1.739 3.075 -0.982 - 6CAP C92 184 1.832 3.021 -1.090 - 6CAP C93 185 1.726 2.970 -0.869 - 6CAP O10 186 1.802 3.200 -0.934 - 6CAP C94 187 1.722 3.289 -0.868 - 6CAP O11 188 1.604 3.300 -0.875 - 6CAP H80 189 1.599 3.148 -1.139 - 6CAP H81 190 1.523 3.121 -0.987 - 6CAP H82 191 1.567 2.984 -1.088 - 6CAP H83 192 1.926 2.998 -1.040 - 6CAP H84 193 1.846 3.101 -1.164 - 6CAP H85 194 1.793 2.934 -1.142 - 6CAP H86 195 1.664 3.018 -0.793 - 6CAP H87 196 1.678 2.875 -0.896 - 6CAP H88 197 1.827 2.960 -0.828 - 4.34047 4.34047 4.34047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26000.0 - 197 - 1TET C1 1 1.909 3.022 0.540 - 1TET O1 2 1.959 3.064 0.644 - 1TET C2 3 1.768 2.974 0.531 - 1TET C3 4 1.714 2.924 0.414 - 1TET C4 5 1.570 2.898 0.407 - 1TET C5 6 1.487 2.937 0.515 - 1TET C6 7 1.339 2.932 0.501 - 1TET C7 8 1.243 2.891 0.601 - 1TET C8 9 1.108 2.913 0.577 - 1TET C9 10 1.060 2.973 0.457 - 1TET O2 11 0.924 2.996 0.432 - 1TET C10 12 0.847 3.030 0.545 - 1TET C11 13 1.152 3.021 0.371 - 1TET C12 14 1.288 3.004 0.389 - 1TET C13 15 1.273 2.821 0.727 - 1TET C14 16 1.248 2.878 0.854 - 1TET C15 17 1.291 2.813 0.966 - 1TET C16 18 1.366 2.694 0.962 - 1TET C17 19 1.403 2.645 0.841 - 1TET C18 20 1.351 2.700 0.724 - 1TET C19 21 1.480 2.515 0.830 - 1TET N1 22 1.582 2.529 0.719 - 1TET C20 23 1.381 2.399 0.812 - 1TET C21 24 1.540 3.005 0.626 - 1TET C22 25 1.682 3.013 0.639 - 1TET H1 26 1.769 2.891 0.326 - 1TET H2 27 1.532 2.855 0.315 - 1TET H3 28 1.032 2.875 0.643 - 1TET H4 29 0.909 3.083 0.618 - 1TET H5 30 0.804 2.941 0.592 - 1TET H6 31 0.766 3.091 0.507 - 1TET H7 32 1.116 3.078 0.286 - 1TET H8 33 1.362 3.048 0.323 - 1TET H9 34 1.190 2.969 0.855 - 1TET H10 35 1.270 2.870 1.057 - 1TET H11 36 1.413 2.654 1.051 - 1TET H12 37 1.361 2.647 0.629 - 1TET H13 38 1.541 2.499 0.919 - 1TET H14 39 1.569 2.472 0.636 - 1TET H15 40 1.430 2.302 0.809 - 1TET H16 41 1.320 2.406 0.722 - 1TET H17 42 1.311 2.381 0.894 - 1TET H18 43 1.474 3.040 0.705 - 1TET H19 44 1.717 3.051 0.733 - 2TET C23 45 1.711 2.584 0.723 - 2TET O3 46 1.749 2.643 0.825 - 2TET C24 47 1.798 2.565 0.609 - 2TET C25 48 1.786 2.457 0.517 - 2TET C26 49 1.872 2.446 0.411 - 2TET C27 50 1.976 2.543 0.387 - 2TET C28 51 2.069 2.519 0.276 - 2TET C29 52 2.031 2.504 0.139 - 2TET C30 53 2.132 2.490 0.041 - 2TET C31 54 2.269 2.474 0.075 - 2TET O4 55 2.374 2.458 -0.014 - 2TET C32 56 2.351 2.475 -0.155 - 2TET C33 57 2.307 2.484 0.209 - 2TET C34 58 2.210 2.508 0.309 - 2TET C35 59 1.893 2.523 0.096 - 2TET C36 60 1.810 2.629 0.138 - 2TET C37 61 1.679 2.640 0.088 - 2TET C38 62 1.634 2.547 -0.001 - 2TET C39 63 1.710 2.444 -0.047 - 2TET C40 64 1.836 2.440 0.005 - 2TET C41 65 1.667 2.340 -0.153 - 2TET N2 66 1.573 2.400 -0.245 - 2TET C42 67 1.605 2.218 -0.081 - 2TET C43 68 1.989 2.649 0.474 - 2TET C44 69 1.897 2.660 0.583 - 2TET H20 70 1.708 2.381 0.521 - 2TET H21 71 1.867 2.358 0.348 - 2TET H22 72 2.103 2.482 -0.063 - 2TET H23 73 2.279 2.557 -0.169 - 2TET H24 74 2.298 2.391 -0.198 - 2TET H25 75 2.448 2.492 -0.202 - 2TET H26 76 2.413 2.474 0.227 - 2TET H27 77 2.233 2.527 0.413 - 2TET H28 78 1.851 2.698 0.211 - 2TET H29 79 1.616 2.721 0.121 - 2TET H30 80 1.533 2.549 -0.042 - 2TET H31 81 1.901 2.362 -0.036 - 2TET H32 82 1.750 2.308 -0.216 - 2TET H33 83 1.475 2.386 -0.218 - 2TET H34 84 1.559 2.156 -0.158 - 2TET H35 85 1.525 2.251 -0.013 - 2TET H36 86 1.676 2.155 -0.025 - 2TET H37 87 2.062 2.722 0.441 - 2TET H38 88 1.904 2.750 0.642 - 3TET C45 89 1.608 2.470 -0.360 - 3TET O5 90 1.725 2.478 -0.387 - 3TET C46 91 1.508 2.528 -0.448 - 3TET C47 92 1.371 2.503 -0.419 - 3TET C48 93 1.270 2.546 -0.508 - 3TET C49 94 1.303 2.605 -0.627 - 3TET C50 95 1.194 2.644 -0.723 - 3TET C51 96 1.184 2.766 -0.788 - 3TET C52 97 1.079 2.780 -0.887 - 3TET C53 98 0.980 2.690 -0.913 - 3TET O6 99 0.885 2.706 -1.014 - 3TET C54 100 0.753 2.654 -0.993 - 3TET C55 101 0.987 2.571 -0.841 - 3TET C56 102 1.087 2.554 -0.744 - 3TET C57 103 1.273 2.879 -0.769 - 3TET C58 104 1.328 2.940 -0.883 - 3TET C59 105 1.415 3.049 -0.865 - 3TET C60 106 1.443 3.098 -0.737 - 3TET C61 107 1.405 3.028 -0.624 - 3TET C62 108 1.312 2.925 -0.640 - 3TET C63 109 1.452 3.072 -0.488 - 3TET N3 110 1.393 3.201 -0.469 - 3TET C64 111 1.608 3.062 -0.479 - 3TET C65 112 1.440 2.635 -0.649 - 3TET C66 113 1.544 2.606 -0.556 - 3TET H39 114 1.335 2.462 -0.326 - 3TET H40 115 1.165 2.527 -0.485 - 3TET H41 116 1.072 2.877 -0.937 - 3TET H42 117 0.686 2.690 -1.072 - 3TET H43 118 0.715 2.687 -0.896 - 3TET H44 119 0.749 2.545 -1.005 - 3TET H45 120 0.913 2.493 -0.857 - 3TET H46 121 1.085 2.459 -0.691 - 3TET H47 122 1.301 2.899 -0.979 - 3TET H48 123 1.453 3.103 -0.951 - 3TET H49 124 1.514 3.180 -0.736 - 3TET H50 125 1.272 2.875 -0.553 - 3TET H51 126 1.408 3.006 -0.411 - 3TET H52 127 1.427 3.271 -0.534 - 3TET H53 128 1.637 2.960 -0.510 - 3TET H54 129 1.630 3.085 -0.375 - 3TET H55 130 1.653 3.141 -0.539 - 3TET H56 131 1.464 2.688 -0.741 - 3TET H57 132 1.644 2.642 -0.577 - 4TET C67 133 1.355 3.255 -0.348 - 4TET O7 134 1.363 3.183 -0.244 - 4TET C68 135 1.316 3.402 -0.338 - 4TET C69 136 1.328 3.466 -0.213 - 4TET C70 137 1.288 3.599 -0.204 - 4TET C71 138 1.230 3.670 -0.305 - 4TET C72 139 1.176 3.803 -0.281 - 4TET C73 140 1.199 3.917 -0.357 - 4TET C74 141 1.160 4.046 -0.310 - 4TET C75 142 1.092 4.061 -0.188 - 4TET O8 143 1.057 4.187 -0.162 - 4TET C76 144 0.997 4.207 -0.029 - 4TET C77 145 1.075 3.950 -0.110 - 4TET C78 146 1.114 3.826 -0.156 - 4TET C79 147 1.284 3.911 -0.483 - 4TET C80 148 1.242 3.981 -0.599 - 4TET C81 149 1.316 3.970 -0.720 - 4TET C82 150 1.429 3.891 -0.722 - 4TET C83 151 1.478 3.829 -0.608 - 4TET C84 152 1.412 3.847 -0.486 - 4TET C85 153 1.602 3.744 -0.624 - 4TET N4 154 1.563 3.603 -0.609 - 4TET C86 155 1.706 3.777 -0.518 - 4TET C87 156 1.208 3.603 -0.432 - 4TET C88 157 1.250 3.468 -0.443 - 4TET H58 158 1.359 3.403 -0.131 - 4TET H59 159 1.308 3.647 -0.108 - 4TET H60 160 1.188 4.137 -0.361 - 4TET H61 161 1.069 4.182 0.048 - 4TET H62 162 0.905 4.148 -0.017 - 4TET H63 163 0.974 4.313 -0.013 - 4TET H64 164 1.043 3.959 -0.007 - 4TET H65 165 1.093 3.739 -0.093 - 4TET H66 166 1.149 4.038 -0.598 - 4TET H67 167 1.283 4.016 -0.812 - 4TET H68 168 1.486 3.877 -0.813 - 4TET H69 169 1.450 3.797 -0.398 - 4TET H70 170 1.654 3.770 -0.717 - 4TET H71 171 1.583 3.558 -0.520 - 4TET H72 172 1.667 3.770 -0.416 - 4TET H73 173 1.740 3.879 -0.534 - 4TET H74 174 1.795 3.715 -0.531 - 4TET H75 175 1.165 3.656 -0.517 - 4TET H76 176 1.238 3.428 -0.543 - 5CAP C89 177 2.111 3.064 0.419 - 5CAP O9 178 1.977 3.013 0.420 - 5CAP H77 179 2.126 3.162 0.464 - 5CAP H78 180 2.150 3.062 0.317 - 5CAP H79 181 2.174 2.993 0.475 - 6CAP C90 182 1.224 3.581 -0.834 - 6CAP C91 183 1.359 3.550 -0.903 - 6CAP C92 184 1.365 3.629 -1.037 - 6CAP C93 185 1.363 3.401 -0.933 - 6CAP O10 186 1.468 3.592 -0.816 - 6CAP C94 187 1.492 3.536 -0.699 - 6CAP O11 188 1.465 3.418 -0.665 - 6CAP H80 189 1.229 3.687 -0.806 - 6CAP H81 190 1.209 3.529 -0.739 - 6CAP H82 191 1.143 3.559 -0.904 - 6CAP H83 192 1.274 3.607 -1.093 - 6CAP H84 193 1.450 3.596 -1.099 - 6CAP H85 194 1.370 3.736 -1.014 - 6CAP H86 195 1.296 3.382 -1.017 - 6CAP H87 196 1.464 3.361 -0.949 - 6CAP H88 197 1.321 3.341 -0.853 - 4.33474 4.33474 4.33474 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38000.0 - 197 - 1TET C1 1 1.940 2.644 0.835 - 1TET O1 2 2.028 2.644 0.747 - 1TET C2 3 1.875 2.773 0.874 - 1TET C3 4 1.896 2.888 0.798 - 1TET C4 5 1.834 3.009 0.833 - 1TET C5 6 1.748 3.018 0.944 - 1TET C6 7 1.685 3.141 0.997 - 1TET C7 8 1.549 3.147 1.036 - 1TET C8 9 1.502 3.261 1.092 - 1TET C9 10 1.580 3.376 1.124 - 1TET O2 11 1.519 3.481 1.192 - 1TET C10 12 1.598 3.596 1.209 - 1TET C11 13 1.718 3.372 1.081 - 1TET C12 14 1.766 3.256 1.016 - 1TET C13 15 1.452 3.038 1.012 - 1TET C14 16 1.364 2.993 1.114 - 1TET C15 17 1.261 2.912 1.078 - 1TET C16 18 1.238 2.873 0.946 - 1TET C17 19 1.326 2.915 0.845 - 1TET C18 20 1.439 2.994 0.881 - 1TET C19 21 1.309 2.872 0.703 - 1TET N1 22 1.431 2.804 0.652 - 1TET C20 23 1.291 2.993 0.606 - 1TET C21 24 1.738 2.905 1.025 - 1TET C22 25 1.796 2.782 0.992 - 1TET H1 26 1.968 2.884 0.717 - 1TET H2 27 1.867 3.094 0.776 - 1TET H3 28 1.395 3.266 1.110 - 1TET H4 29 1.666 3.620 1.126 - 1TET H5 30 1.663 3.579 1.294 - 1TET H6 31 1.532 3.682 1.227 - 1TET H7 32 1.790 3.449 1.102 - 1TET H8 33 1.871 3.244 0.990 - 1TET H9 34 1.370 3.029 1.217 - 1TET H10 35 1.192 2.870 1.150 - 1TET H11 36 1.152 2.810 0.930 - 1TET H12 37 1.497 3.036 0.799 - 1TET H13 38 1.221 2.807 0.699 - 1TET H14 39 1.525 2.834 0.677 - 1TET H15 40 1.383 3.052 0.598 - 1TET H16 41 1.216 3.064 0.643 - 1TET H17 42 1.258 2.956 0.509 - 1TET H18 43 1.683 2.907 1.119 - 1TET H19 44 1.799 2.701 1.063 - 2TET C23 45 1.429 2.707 0.551 - 2TET O3 46 1.320 2.678 0.500 - 2TET C24 47 1.558 2.662 0.497 - 2TET C25 48 1.562 2.585 0.384 - 2TET C26 49 1.681 2.542 0.329 - 2TET C27 50 1.802 2.575 0.384 - 2TET C28 51 1.925 2.507 0.333 - 2TET C29 52 1.950 2.498 0.200 - 2TET C30 53 2.055 2.417 0.158 - 2TET C31 54 2.129 2.340 0.246 - 2TET O4 55 2.227 2.257 0.201 - 2TET C32 56 2.199 2.184 0.073 - 2TET C33 57 2.116 2.361 0.382 - 2TET C34 58 2.007 2.441 0.429 - 2TET C35 59 1.869 2.564 0.096 - 2TET C36 60 1.853 2.702 0.109 - 2TET C37 61 1.766 2.765 0.020 - 2TET C38 62 1.697 2.695 -0.075 - 2TET C39 63 1.714 2.554 -0.083 - 2TET C40 64 1.798 2.487 0.003 - 2TET C41 65 1.647 2.472 -0.191 - 2TET N2 66 1.623 2.551 -0.314 - 2TET C42 67 1.507 2.439 -0.140 - 2TET C43 68 1.804 2.648 0.504 - 2TET C44 69 1.681 2.697 0.554 - 2TET H20 70 1.474 2.549 0.329 - 2TET H21 71 1.672 2.473 0.246 - 2TET H22 72 2.086 2.424 0.055 - 2TET H23 73 2.103 2.134 0.086 - 2TET H24 74 2.277 2.108 0.057 - 2TET H25 75 2.193 2.249 -0.014 - 2TET H26 76 2.186 2.315 0.451 - 2TET H27 77 1.987 2.452 0.535 - 2TET H28 78 1.902 2.760 0.186 - 2TET H29 79 1.750 2.873 0.030 - 2TET H30 80 1.622 2.737 -0.142 - 2TET H31 81 1.809 2.380 -0.005 - 2TET H32 82 1.701 2.380 -0.215 - 2TET H33 83 1.537 2.604 -0.325 - 2TET H34 84 1.447 2.418 -0.229 - 2TET H35 85 1.456 2.521 -0.089 - 2TET H36 86 1.508 2.355 -0.071 - 2TET H37 87 1.899 2.680 0.548 - 2TET H38 88 1.680 2.767 0.638 - 3TET C45 89 1.713 2.556 -0.417 - 3TET O5 90 1.816 2.485 -0.403 - 3TET C46 91 1.689 2.646 -0.532 - 3TET C47 92 1.613 2.762 -0.511 - 3TET C48 93 1.586 2.844 -0.617 - 3TET C49 94 1.642 2.820 -0.744 - 3TET C50 95 1.627 2.911 -0.857 - 3TET C51 96 1.662 3.050 -0.851 - 3TET C52 97 1.630 3.131 -0.960 - 3TET C53 98 1.562 3.084 -1.072 - 3TET O6 99 1.545 3.175 -1.172 - 3TET C54 100 1.560 3.135 -1.309 - 3TET C55 101 1.546 2.947 -1.082 - 3TET C56 102 1.573 2.862 -0.977 - 3TET C57 103 1.713 3.117 -0.732 - 3TET C58 104 1.827 3.080 -0.665 - 3TET C59 105 1.876 3.150 -0.558 - 3TET C60 106 1.809 3.263 -0.510 - 3TET C61 107 1.678 3.294 -0.562 - 3TET C62 108 1.637 3.224 -0.678 - 3TET C63 109 1.590 3.409 -0.509 - 3TET N3 110 1.450 3.370 -0.519 - 3TET C64 111 1.616 3.552 -0.573 - 3TET C65 112 1.723 2.707 -0.759 - 3TET C66 113 1.741 2.622 -0.657 - 3TET H39 114 1.577 2.787 -0.411 - 3TET H40 115 1.539 2.940 -0.604 - 3TET H41 116 1.656 3.236 -0.944 - 3TET H42 117 1.654 3.083 -1.326 - 3TET H43 118 1.565 3.227 -1.368 - 3TET H44 119 1.473 3.078 -1.345 - 3TET H45 120 1.505 2.912 -1.176 - 3TET H46 121 1.550 2.758 -0.997 - 3TET H47 122 1.881 2.996 -0.708 - 3TET H48 123 1.964 3.106 -0.514 - 3TET H49 124 1.855 3.317 -0.428 - 3TET H50 125 1.547 3.252 -0.733 - 3TET H51 126 1.606 3.419 -0.401 - 3TET H52 127 1.422 3.362 -0.617 - 3TET H53 128 1.711 3.593 -0.537 - 3TET H54 129 1.540 3.624 -0.543 - 3TET H55 130 1.631 3.553 -0.682 - 3TET H56 131 1.775 2.694 -0.852 - 3TET H57 132 1.807 2.539 -0.677 - 4TET C67 133 1.348 3.389 -0.424 - 4TET O7 134 1.377 3.442 -0.314 - 4TET C68 135 1.208 3.345 -0.451 - 4TET C69 136 1.107 3.378 -0.353 - 4TET C70 137 0.976 3.339 -0.383 - 4TET C71 138 0.938 3.254 -0.495 - 4TET C72 139 0.798 3.219 -0.514 - 4TET C73 140 0.733 3.219 -0.642 - 4TET C74 141 0.606 3.165 -0.655 - 4TET C75 142 0.534 3.114 -0.546 - 4TET O8 143 0.406 3.067 -0.561 - 4TET C76 144 0.314 3.135 -0.476 - 4TET C77 145 0.599 3.120 -0.418 - 4TET C78 146 0.728 3.166 -0.403 - 4TET C79 147 0.790 3.284 -0.757 - 4TET C80 148 0.803 3.207 -0.876 - 4TET C81 149 0.875 3.256 -0.988 - 4TET C82 150 0.922 3.388 -0.982 - 4TET C83 151 0.906 3.470 -0.862 - 4TET C84 152 0.843 3.413 -0.755 - 4TET C85 153 0.978 3.602 -0.849 - 4TET N4 154 1.101 3.573 -0.775 - 4TET C86 155 0.890 3.695 -0.773 - 4TET C87 156 1.041 3.227 -0.584 - 4TET C88 157 1.170 3.275 -0.568 - 4TET H58 158 1.146 3.442 -0.273 - 4TET H59 159 0.899 3.381 -0.319 - 4TET H60 160 0.549 3.168 -0.748 - 4TET H61 161 0.258 3.066 -0.411 - 4TET H62 162 0.232 3.178 -0.534 - 4TET H63 163 0.359 3.210 -0.412 - 4TET H64 164 0.549 3.085 -0.329 - 4TET H65 165 0.769 3.166 -0.302 - 4TET H66 166 0.764 3.108 -0.887 - 4TET H67 167 0.894 3.199 -1.078 - 4TET H68 168 0.974 3.429 -1.068 - 4TET H69 169 0.838 3.465 -0.659 - 4TET H70 170 0.998 3.639 -0.950 - 4TET H71 171 1.098 3.549 -0.677 - 4TET H72 172 0.893 3.693 -0.663 - 4TET H73 173 0.785 3.689 -0.804 - 4TET H74 174 0.933 3.794 -0.795 - 4TET H75 175 1.016 3.165 -0.670 - 4TET H76 176 1.242 3.258 -0.647 - 5CAP C89 177 1.978 2.413 0.895 - 5CAP O9 178 1.897 2.530 0.905 - 5CAP H77 179 1.941 2.333 0.960 - 5CAP H78 180 2.084 2.425 0.916 - 5CAP H79 181 1.972 2.372 0.794 - 6CAP C90 182 1.442 3.458 -1.018 - 6CAP C91 183 1.369 3.598 -1.017 - 6CAP C92 184 1.342 3.642 -1.163 - 6CAP C93 185 1.449 3.705 -0.946 - 6CAP O10 186 1.239 3.578 -0.961 - 6CAP C94 187 1.221 3.545 -0.831 - 6CAP O11 188 1.302 3.488 -0.758 - 6CAP H80 189 1.531 3.475 -1.079 - 6CAP H81 190 1.381 3.377 -1.060 - 6CAP H82 191 1.472 3.427 -0.918 - 6CAP H83 192 1.321 3.750 -1.165 - 6CAP H84 193 1.260 3.587 -1.211 - 6CAP H85 194 1.430 3.626 -1.226 - 6CAP H86 195 1.552 3.702 -0.984 - 6CAP H87 196 1.412 3.808 -0.961 - 6CAP H88 197 1.468 3.685 -0.841 - 4.34102 4.34102 4.34102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40000.0 - 197 - 1TET C1 1 1.034 2.083 0.819 - 1TET O1 2 0.957 2.139 0.736 - 1TET C2 3 1.158 2.155 0.850 - 1TET C3 4 1.215 2.250 0.768 - 1TET C4 5 1.328 2.327 0.807 - 1TET C5 6 1.384 2.308 0.933 - 1TET C6 7 1.500 2.388 0.983 - 1TET C7 8 1.514 2.524 0.993 - 1TET C8 9 1.621 2.574 1.068 - 1TET C9 10 1.731 2.501 1.099 - 1TET O2 11 1.832 2.573 1.156 - 1TET C10 12 1.955 2.503 1.182 - 1TET C11 13 1.726 2.363 1.070 - 1TET C12 14 1.614 2.308 1.011 - 1TET C13 15 1.403 2.611 0.955 - 1TET C14 16 1.271 2.584 0.986 - 1TET C15 17 1.172 2.675 0.962 - 1TET C16 18 1.206 2.801 0.914 - 1TET C17 19 1.335 2.828 0.867 - 1TET C18 20 1.437 2.735 0.894 - 1TET C19 21 1.361 2.964 0.805 - 1TET N1 22 1.450 2.946 0.687 - 1TET C20 23 1.435 3.056 0.905 - 1TET C21 24 1.324 2.210 1.016 - 1TET C22 25 1.219 2.129 0.974 - 1TET H1 26 1.171 2.273 0.671 - 1TET H2 27 1.370 2.404 0.742 - 1TET H3 28 1.618 2.680 1.091 - 1TET H4 29 2.035 2.575 1.200 - 1TET H5 30 1.986 2.442 1.096 - 1TET H6 31 1.943 2.436 1.267 - 1TET H7 32 1.812 2.299 1.087 - 1TET H8 33 1.616 2.199 1.007 - 1TET H9 34 1.249 2.489 1.033 - 1TET H10 35 1.070 2.674 1.002 - 1TET H11 36 1.130 2.877 0.902 - 1TET H12 37 1.539 2.760 0.866 - 1TET H13 38 1.265 3.005 0.773 - 1TET H14 39 1.490 2.855 0.666 - 1TET H15 40 1.377 3.058 0.998 - 1TET H16 41 1.451 3.153 0.857 - 1TET H17 42 1.528 3.009 0.937 - 1TET H18 43 1.365 2.182 1.112 - 1TET H19 44 1.184 2.048 1.038 - 2TET C23 45 1.480 3.046 0.594 - 2TET O3 46 1.420 3.157 0.603 - 2TET C24 47 1.574 3.018 0.487 - 2TET C25 48 1.587 3.105 0.375 - 2TET C26 49 1.688 3.081 0.284 - 2TET C27 50 1.751 2.963 0.275 - 2TET C28 51 1.847 2.932 0.168 - 2TET C29 52 1.837 2.816 0.086 - 2TET C30 53 1.937 2.785 -0.006 - 2TET C31 54 2.036 2.878 -0.030 - 2TET O4 55 2.134 2.843 -0.126 - 2TET C32 56 2.237 2.943 -0.156 - 2TET C33 57 2.045 2.998 0.046 - 2TET C34 58 1.951 3.022 0.147 - 2TET C35 59 1.727 2.720 0.095 - 2TET C36 60 1.748 2.577 0.099 - 2TET C37 61 1.636 2.489 0.094 - 2TET C38 62 1.505 2.548 0.098 - 2TET C39 63 1.485 2.687 0.102 - 2TET C40 64 1.594 2.769 0.095 - 2TET C41 65 1.341 2.742 0.106 - 2TET N2 66 1.311 2.790 -0.023 - 2TET C42 67 1.318 2.855 0.203 - 2TET C43 68 1.724 2.870 0.375 - 2TET C44 69 1.649 2.897 0.483 - 2TET H20 70 1.528 3.195 0.360 - 2TET H21 71 1.710 3.155 0.207 - 2TET H22 72 1.942 2.696 -0.067 - 2TET H23 73 2.292 2.915 -0.247 - 2TET H24 74 2.312 2.947 -0.078 - 2TET H25 75 2.188 3.040 -0.171 - 2TET H26 76 2.130 3.066 0.042 - 2TET H27 77 1.956 3.113 0.206 - 2TET H28 78 1.848 2.536 0.111 - 2TET H29 79 1.650 2.381 0.104 - 2TET H30 80 1.428 2.471 0.087 - 2TET H31 81 1.586 2.877 0.097 - 2TET H32 82 1.280 2.657 0.138 - 2TET H33 83 1.350 2.879 -0.055 - 2TET H34 84 1.339 2.808 0.301 - 2TET H35 85 1.220 2.903 0.208 - 2TET H36 86 1.388 2.937 0.188 - 2TET H37 87 1.774 2.776 0.362 - 2TET H38 88 1.649 2.822 0.561 - 3TET C45 89 1.232 2.725 -0.114 - 3TET O5 90 1.195 2.613 -0.078 - 3TET C46 91 1.219 2.768 -0.257 - 3TET C47 92 1.296 2.867 -0.316 - 3TET C48 93 1.273 2.909 -0.449 - 3TET C49 94 1.176 2.841 -0.526 - 3TET C50 95 1.154 2.897 -0.657 - 3TET C51 96 1.250 2.945 -0.751 - 3TET C52 97 1.209 3.000 -0.871 - 3TET C53 98 1.068 3.018 -0.898 - 3TET O6 99 1.041 3.075 -1.022 - 3TET C54 100 0.911 3.059 -1.071 - 3TET C55 101 0.973 2.970 -0.802 - 3TET C56 102 1.018 2.912 -0.689 - 3TET C57 103 1.400 2.926 -0.727 - 3TET C58 104 1.446 2.803 -0.680 - 3TET C59 105 1.582 2.778 -0.654 - 3TET C60 106 1.678 2.876 -0.691 - 3TET C61 107 1.639 2.995 -0.757 - 3TET C62 108 1.496 3.023 -0.778 - 3TET C63 109 1.750 3.093 -0.799 - 3TET N3 110 1.717 3.227 -0.762 - 3TET C64 111 1.772 3.087 -0.948 - 3TET C65 112 1.104 2.734 -0.472 - 3TET C66 113 1.133 2.696 -0.341 - 3TET H39 114 1.375 2.922 -0.266 - 3TET H40 115 1.332 2.992 -0.489 - 3TET H41 116 1.289 3.027 -0.939 - 3TET H42 117 0.906 3.093 -1.175 - 3TET H43 118 0.834 3.106 -1.011 - 3TET H44 119 0.889 2.952 -1.079 - 3TET H45 120 0.866 2.970 -0.825 - 3TET H46 121 0.949 2.874 -0.614 - 3TET H47 122 1.384 2.721 -0.648 - 3TET H48 123 1.621 2.684 -0.618 - 3TET H49 124 1.781 2.853 -0.668 - 3TET H50 125 1.466 3.119 -0.820 - 3TET H51 126 1.842 3.057 -0.753 - 3TET H52 127 1.632 3.264 -0.805 - 3TET H53 128 1.704 3.155 -0.999 - 3TET H54 129 1.749 2.984 -0.978 - 3TET H55 130 1.871 3.122 -0.975 - 3TET H56 131 1.030 2.678 -0.529 - 3TET H57 132 1.073 2.614 -0.300 - 4TET C67 133 1.779 3.302 -0.662 - 4TET O7 134 1.874 3.253 -0.609 - 4TET C68 135 1.720 3.434 -0.620 - 4TET C69 136 1.809 3.531 -0.566 - 4TET C70 137 1.749 3.654 -0.511 - 4TET C71 138 1.606 3.678 -0.513 - 4TET C72 139 1.543 3.805 -0.466 - 4TET C73 140 1.443 3.879 -0.537 - 4TET C74 141 1.394 4.005 -0.481 - 4TET C75 142 1.437 4.045 -0.358 - 4TET O8 143 1.387 4.162 -0.313 - 4TET C76 144 1.310 4.158 -0.194 - 4TET C77 145 1.534 3.972 -0.293 - 4TET C78 146 1.594 3.859 -0.350 - 4TET C79 147 1.404 3.847 -0.671 - 4TET C80 148 1.271 3.838 -0.710 - 4TET C81 149 1.237 3.784 -0.837 - 4TET C82 150 1.337 3.744 -0.927 - 4TET C83 151 1.468 3.748 -0.894 - 4TET C84 152 1.502 3.803 -0.771 - 4TET C85 153 1.566 3.699 -0.997 - 4TET N4 154 1.591 3.553 -0.961 - 4TET C86 155 1.702 3.768 -1.007 - 4TET C87 156 1.525 3.579 -0.577 - 4TET C88 157 1.585 3.459 -0.630 - 4TET H58 158 1.915 3.512 -0.555 - 4TET H59 159 1.811 3.730 -0.468 - 4TET H60 160 1.329 4.069 -0.539 - 4TET H61 161 1.223 4.221 -0.215 - 4TET H62 162 1.359 4.203 -0.107 - 4TET H63 163 1.281 4.059 -0.155 - 4TET H64 164 1.565 4.000 -0.193 - 4TET H65 165 1.675 3.809 -0.299 - 4TET H66 166 1.194 3.867 -0.639 - 4TET H67 167 1.135 3.766 -0.868 - 4TET H68 168 1.300 3.695 -1.017 - 4TET H69 169 1.608 3.805 -0.751 - 4TET H70 170 1.518 3.719 -1.094 - 4TET H71 171 1.647 3.533 -0.879 - 4TET H72 172 1.755 3.747 -0.913 - 4TET H73 173 1.690 3.876 -1.017 - 4TET H74 174 1.757 3.738 -1.095 - 4TET H75 175 1.417 3.587 -0.580 - 4TET H76 176 1.509 3.389 -0.666 - 5CAP C89 177 0.874 1.908 0.862 - 5CAP O9 178 1.006 1.967 0.882 - 5CAP H77 179 0.844 1.887 0.758 - 5CAP H78 180 0.802 1.977 0.910 - 5CAP H79 181 0.872 1.813 0.916 - 6CAP C90 182 1.252 3.348 -1.073 - 6CAP C91 183 1.368 3.367 -1.175 - 6CAP C92 184 1.312 3.428 -1.305 - 6CAP C93 185 1.435 3.233 -1.201 - 6CAP O10 186 1.453 3.471 -1.129 - 6CAP C94 187 1.522 3.450 -1.016 - 6CAP O11 188 1.522 3.354 -0.940 - 6CAP H80 189 1.176 3.278 -1.106 - 6CAP H81 190 1.205 3.445 -1.052 - 6CAP H82 191 1.291 3.304 -0.980 - 6CAP H83 192 1.389 3.435 -1.382 - 6CAP H84 193 1.272 3.528 -1.287 - 6CAP H85 194 1.233 3.364 -1.345 - 6CAP H86 195 1.534 3.227 -1.249 - 6CAP H87 196 1.446 3.166 -1.116 - 6CAP H88 197 1.368 3.182 -1.272 - 4.32406 4.32406 4.32406 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42000.0 - 197 - 1TET C1 1 1.507 2.777 0.523 - 1TET O1 2 1.574 2.693 0.462 - 1TET C2 3 1.356 2.758 0.521 - 1TET C3 4 1.277 2.855 0.585 - 1TET C4 5 1.137 2.843 0.584 - 1TET C5 6 1.074 2.726 0.526 - 1TET C6 7 0.930 2.698 0.540 - 1TET C7 8 0.845 2.651 0.437 - 1TET C8 9 0.711 2.644 0.460 - 1TET C9 10 0.654 2.672 0.583 - 1TET O2 11 0.515 2.670 0.598 - 1TET C10 12 0.441 2.721 0.716 - 1TET C11 13 0.736 2.712 0.685 - 1TET C12 14 0.869 2.728 0.665 - 1TET C13 15 0.891 2.617 0.303 - 1TET C14 16 0.886 2.487 0.264 - 1TET C15 17 0.939 2.443 0.141 - 1TET C16 18 0.992 2.538 0.052 - 1TET C17 19 1.011 2.670 0.092 - 1TET C18 20 0.960 2.708 0.218 - 1TET C19 21 1.082 2.761 -0.013 - 1TET N1 22 1.229 2.762 0.018 - 1TET C20 23 1.014 2.901 -0.004 - 1TET C21 24 1.161 2.635 0.465 - 1TET C22 25 1.297 2.649 0.459 - 1TET H1 26 1.323 2.936 0.641 - 1TET H2 27 1.071 2.919 0.625 - 1TET H3 28 0.638 2.626 0.382 - 1TET H4 29 0.466 2.824 0.742 - 1TET H5 30 0.464 2.662 0.805 - 1TET H6 31 0.334 2.717 0.699 - 1TET H7 32 0.699 2.737 0.784 - 1TET H8 33 0.942 2.753 0.741 - 1TET H9 34 0.839 2.415 0.331 - 1TET H10 35 0.933 2.338 0.113 - 1TET H11 36 1.037 2.505 -0.042 - 1TET H12 37 0.989 2.804 0.259 - 1TET H13 38 1.073 2.721 -0.114 - 1TET H14 39 1.264 2.736 0.111 - 1TET H15 40 1.063 2.972 -0.071 - 1TET H16 41 1.036 2.943 0.095 - 1TET H17 42 0.909 2.896 -0.034 - 1TET H18 43 1.114 2.550 0.418 - 1TET H19 44 1.350 2.567 0.410 - 2TET C23 45 1.320 2.819 -0.073 - 2TET O3 46 1.277 2.858 -0.179 - 2TET C24 47 1.459 2.847 -0.035 - 2TET C25 48 1.508 2.821 0.094 - 2TET C26 49 1.638 2.864 0.129 - 2TET C27 50 1.716 2.938 0.038 - 2TET C28 51 1.847 3.000 0.075 - 2TET C29 52 1.969 2.988 0.003 - 2TET C30 53 2.082 3.045 0.058 - 2TET C31 54 2.077 3.126 0.170 - 2TET O4 55 2.191 3.183 0.215 - 2TET C32 56 2.174 3.305 0.293 - 2TET C33 57 1.954 3.141 0.245 - 2TET C34 58 1.845 3.073 0.191 - 2TET C35 59 1.993 2.888 -0.106 - 2TET C36 60 2.055 2.933 -0.225 - 2TET C37 61 2.089 2.856 -0.336 - 2TET C38 62 2.062 2.718 -0.323 - 2TET C39 63 1.992 2.665 -0.214 - 2TET C40 64 1.963 2.754 -0.104 - 2TET C41 65 1.967 2.516 -0.211 - 2TET N2 66 1.829 2.490 -0.195 - 2TET C42 67 2.039 2.448 -0.099 - 2TET C43 68 1.673 2.954 -0.093 - 2TET C44 69 1.541 2.910 -0.127 - 2TET H20 70 1.450 2.756 0.159 - 2TET H21 71 1.681 2.849 0.227 - 2TET H22 72 2.181 3.045 0.011 - 2TET H23 73 2.132 3.287 0.392 - 2TET H24 74 2.108 3.374 0.237 - 2TET H25 75 2.271 3.354 0.304 - 2TET H26 76 1.941 3.193 0.340 - 2TET H27 77 1.747 3.079 0.237 - 2TET H28 78 2.080 3.038 -0.231 - 2TET H29 79 2.141 2.898 -0.421 - 2TET H30 80 2.101 2.657 -0.403 - 2TET H31 81 1.915 2.715 -0.014 - 2TET H32 82 2.011 2.481 -0.305 - 2TET H33 83 1.766 2.570 -0.184 - 2TET H34 84 2.029 2.496 -0.002 - 2TET H35 85 2.145 2.447 -0.127 - 2TET H36 86 2.013 2.343 -0.089 - 2TET H37 87 1.735 3.005 -0.167 - 2TET H38 88 1.507 2.929 -0.229 - 3TET C45 89 1.758 2.380 -0.236 - 3TET O5 90 1.825 2.294 -0.289 - 3TET C46 91 1.612 2.371 -0.231 - 3TET C47 92 1.531 2.478 -0.173 - 3TET C48 93 1.392 2.463 -0.174 - 3TET C49 94 1.322 2.351 -0.224 - 3TET C50 95 1.178 2.341 -0.235 - 3TET C51 96 1.095 2.430 -0.308 - 3TET C52 97 0.959 2.422 -0.309 - 3TET C53 98 0.900 2.325 -0.232 - 3TET O6 99 0.760 2.314 -0.227 - 3TET C54 100 0.701 2.267 -0.345 - 3TET C55 101 0.972 2.238 -0.157 - 3TET C56 102 1.116 2.237 -0.168 - 3TET C57 103 1.157 2.538 -0.392 - 3TET C58 104 1.247 2.497 -0.491 - 3TET C59 105 1.306 2.593 -0.585 - 3TET C60 106 1.268 2.728 -0.568 - 3TET C61 107 1.162 2.766 -0.483 - 3TET C62 108 1.108 2.667 -0.396 - 3TET C63 109 1.116 2.915 -0.497 - 3TET N3 110 1.205 3.011 -0.426 - 3TET C64 111 0.970 2.936 -0.445 - 3TET C65 112 1.407 2.249 -0.278 - 3TET C66 113 1.548 2.257 -0.288 - 3TET H39 114 1.576 2.569 -0.136 - 3TET H40 115 1.332 2.544 -0.134 - 3TET H41 116 0.889 2.488 -0.358 - 3TET H42 117 0.726 2.160 -0.348 - 3TET H43 118 0.741 2.320 -0.433 - 3TET H44 119 0.593 2.278 -0.351 - 3TET H45 120 0.925 2.166 -0.091 - 3TET H46 121 1.180 2.163 -0.121 - 3TET H47 122 1.270 2.392 -0.498 - 3TET H48 123 1.378 2.569 -0.662 - 3TET H49 124 1.317 2.794 -0.640 - 3TET H50 125 1.017 2.683 -0.340 - 3TET H51 126 1.112 2.933 -0.604 - 3TET H52 127 1.233 2.987 -0.332 - 3TET H53 128 0.974 2.941 -0.336 - 3TET H54 129 0.900 2.857 -0.477 - 3TET H55 130 0.928 3.034 -0.469 - 3TET H56 131 1.365 2.158 -0.320 - 3TET H57 132 1.610 2.179 -0.330 - 4TET C67 133 1.290 3.094 -0.499 - 4TET O7 134 1.280 3.095 -0.621 - 4TET C68 135 1.396 3.171 -0.431 - 4TET C69 136 1.483 3.249 -0.511 - 4TET C70 137 1.588 3.319 -0.451 - 4TET C71 138 1.611 3.313 -0.314 - 4TET C72 139 1.730 3.381 -0.260 - 4TET C73 140 1.762 3.520 -0.282 - 4TET C74 141 1.869 3.577 -0.210 - 4TET C75 142 1.960 3.498 -0.139 - 4TET O8 143 2.070 3.543 -0.064 - 4TET C76 144 2.121 3.674 -0.086 - 4TET C77 145 1.933 3.358 -0.126 - 4TET C78 146 1.811 3.311 -0.175 - 4TET C79 147 1.685 3.612 -0.375 - 4TET C80 148 1.547 3.619 -0.372 - 4TET C81 149 1.475 3.701 -0.462 - 4TET C82 150 1.547 3.771 -0.558 - 4TET C83 151 1.685 3.772 -0.561 - 4TET C84 152 1.755 3.696 -0.468 - 4TET C85 153 1.762 3.858 -0.659 - 4TET N4 154 1.717 3.999 -0.653 - 4TET C86 155 1.741 3.804 -0.799 - 4TET C87 156 1.525 3.234 -0.231 - 4TET C88 157 1.419 3.163 -0.289 - 4TET H58 158 1.473 3.254 -0.619 - 4TET H59 159 1.657 3.368 -0.520 - 4TET H60 160 1.885 3.684 -0.215 - 4TET H61 161 2.046 3.738 -0.040 - 4TET H62 162 2.132 3.697 -0.193 - 4TET H63 163 2.217 3.685 -0.036 - 4TET H64 164 2.003 3.304 -0.063 - 4TET H65 165 1.799 3.207 -0.145 - 4TET H66 166 1.490 3.566 -0.298 - 4TET H67 167 1.367 3.696 -0.465 - 4TET H68 168 1.488 3.832 -0.626 - 4TET H69 169 1.863 3.689 -0.474 - 4TET H70 170 1.869 3.846 -0.638 - 4TET H71 171 1.624 4.018 -0.690 - 4TET H72 172 1.634 3.809 -0.824 - 4TET H73 173 1.777 3.700 -0.808 - 4TET H74 174 1.798 3.866 -0.868 - 4TET H75 175 1.533 3.235 -0.122 - 4TET H76 176 1.346 3.112 -0.228 - 5CAP C89 177 1.705 2.883 0.617 - 5CAP O9 178 1.560 2.882 0.601 - 5CAP H77 179 1.728 2.924 0.716 - 5CAP H78 180 1.743 2.952 0.540 - 5CAP H79 181 1.754 2.786 0.604 - 6CAP C90 182 1.834 4.410 -0.767 - 6CAP C91 183 1.810 4.355 -0.618 - 6CAP C92 184 1.710 4.450 -0.557 - 6CAP C93 185 1.941 4.360 -0.538 - 6CAP O10 186 1.745 4.227 -0.624 - 6CAP C94 187 1.806 4.104 -0.639 - 6CAP O11 188 1.921 4.078 -0.624 - 6CAP H80 189 1.878 4.511 -0.764 - 6CAP H81 190 1.747 4.419 -0.833 - 6CAP H82 191 1.908 4.344 -0.814 - 6CAP H83 192 1.762 4.546 -0.546 - 6CAP H84 193 1.683 4.409 -0.458 - 6CAP H85 194 1.627 4.473 -0.624 - 6CAP H86 195 1.925 4.312 -0.441 - 6CAP H87 196 2.017 4.301 -0.592 - 6CAP H88 197 1.977 4.461 -0.523 - 4.34350 4.34350 4.34350 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44000.0 - 197 - 1TET C1 1 1.195 2.204 0.884 - 1TET O1 2 1.137 2.128 0.805 - 1TET C2 3 1.154 2.343 0.878 - 1TET C3 4 1.218 2.451 0.945 - 1TET C4 5 1.188 2.587 0.932 - 1TET C5 6 1.077 2.626 0.851 - 1TET C6 7 1.018 2.758 0.862 - 1TET C7 8 1.088 2.878 0.856 - 1TET C8 9 1.024 2.997 0.887 - 1TET C9 10 0.887 3.010 0.927 - 1TET O2 11 0.841 3.136 0.969 - 1TET C10 12 0.711 3.153 1.028 - 1TET C11 13 0.818 2.885 0.932 - 1TET C12 14 0.880 2.765 0.900 - 1TET C13 15 1.230 2.883 0.807 - 1TET C14 16 1.272 2.805 0.704 - 1TET C15 17 1.399 2.812 0.654 - 1TET C16 18 1.491 2.899 0.715 - 1TET C17 19 1.457 2.986 0.823 - 1TET C18 20 1.322 2.972 0.865 - 1TET C19 21 1.554 3.083 0.892 - 1TET N1 22 1.659 3.130 0.808 - 1TET C20 23 1.610 3.029 1.023 - 1TET C21 24 1.005 2.516 0.785 - 1TET C22 25 1.048 2.386 0.796 - 1TET H1 26 1.291 2.425 1.021 - 1TET H2 27 1.241 2.667 0.984 - 1TET H3 28 1.079 3.090 0.878 - 1TET H4 29 0.715 3.100 1.124 - 1TET H5 30 0.635 3.105 0.966 - 1TET H6 31 0.685 3.258 1.043 - 1TET H7 32 0.714 2.882 0.961 - 1TET H8 33 0.821 2.675 0.919 - 1TET H9 34 1.206 2.732 0.658 - 1TET H10 35 1.431 2.748 0.572 - 1TET H11 36 1.591 2.893 0.673 - 1TET H12 37 1.290 3.038 0.945 - 1TET H13 38 1.496 3.168 0.927 - 1TET H14 39 1.707 3.062 0.748 - 1TET H15 40 1.669 2.937 1.012 - 1TET H16 41 1.522 3.004 1.083 - 1TET H17 42 1.667 3.112 1.065 - 1TET H18 43 0.920 2.547 0.726 - 1TET H19 44 0.994 2.319 0.732 - 2TET C23 45 1.685 3.264 0.772 - 2TET O3 46 1.628 3.355 0.833 - 2TET C24 47 1.783 3.296 0.664 - 2TET C25 48 1.800 3.205 0.560 - 2TET C26 49 1.887 3.238 0.455 - 2TET C27 50 1.956 3.364 0.453 - 2TET C28 51 2.038 3.409 0.341 - 2TET C29 52 1.994 3.413 0.207 - 2TET C30 53 2.087 3.441 0.101 - 2TET C31 54 2.213 3.488 0.131 - 2TET O4 55 2.305 3.540 0.043 - 2TET C32 56 2.295 3.517 -0.096 - 2TET C33 57 2.256 3.480 0.263 - 2TET C34 58 2.169 3.446 0.369 - 2TET C35 59 1.854 3.370 0.165 - 2TET C36 60 1.741 3.420 0.232 - 2TET C37 61 1.609 3.383 0.194 - 2TET C38 62 1.591 3.296 0.090 - 2TET C39 63 1.705 3.249 0.013 - 2TET C40 64 1.832 3.284 0.049 - 2TET C41 65 1.683 3.160 -0.100 - 2TET N2 66 1.667 3.235 -0.227 - 2TET C42 67 1.562 3.066 -0.089 - 2TET C43 68 1.935 3.449 0.560 - 2TET C44 69 1.853 3.420 0.665 - 2TET H20 70 1.767 3.102 0.558 - 2TET H21 71 1.894 3.173 0.369 - 2TET H22 72 2.047 3.448 0.000 - 2TET H23 73 2.393 3.535 -0.142 - 2TET H24 74 2.230 3.590 -0.144 - 2TET H25 75 2.259 3.421 -0.134 - 2TET H26 76 2.357 3.504 0.294 - 2TET H27 77 2.211 3.453 0.469 - 2TET H28 78 1.746 3.480 0.321 - 2TET H29 79 1.526 3.410 0.258 - 2TET H30 80 1.494 3.256 0.063 - 2TET H31 81 1.913 3.243 -0.010 - 2TET H32 82 1.766 3.089 -0.109 - 2TET H33 83 1.586 3.296 -0.233 - 2TET H34 84 1.474 3.118 -0.125 - 2TET H35 85 1.546 3.036 0.014 - 2TET H36 86 1.589 2.972 -0.140 - 2TET H37 87 1.982 3.548 0.552 - 2TET H38 88 1.837 3.495 0.741 - 3TET C45 89 1.730 3.202 -0.348 - 3TET O5 90 1.818 3.115 -0.343 - 3TET C46 91 1.689 3.272 -0.470 - 3TET C47 92 1.592 3.377 -0.461 - 3TET C48 93 1.569 3.451 -0.573 - 3TET C49 94 1.617 3.413 -0.704 - 3TET C50 95 1.595 3.496 -0.822 - 3TET C51 96 1.473 3.566 -0.853 - 3TET C52 97 1.478 3.671 -0.951 - 3TET C53 98 1.595 3.704 -1.025 - 3TET O6 99 1.611 3.813 -1.112 - 3TET C54 100 1.498 3.887 -1.151 - 3TET C55 101 1.713 3.631 -0.995 - 3TET C56 102 1.711 3.525 -0.901 - 3TET C57 103 1.347 3.540 -0.780 - 3TET C58 104 1.273 3.649 -0.729 - 3TET C59 105 1.153 3.625 -0.657 - 3TET C60 106 1.106 3.490 -0.646 - 3TET C61 107 1.180 3.386 -0.695 - 3TET C62 108 1.304 3.408 -0.751 - 3TET C63 109 1.130 3.247 -0.672 - 3TET N3 110 1.235 3.146 -0.672 - 3TET C64 111 1.031 3.213 -0.784 - 3TET C65 112 1.693 3.295 -0.709 - 3TET C66 113 1.735 3.226 -0.593 - 3TET H39 114 1.564 3.411 -0.363 - 3TET H40 115 1.506 3.539 -0.570 - 3TET H41 116 1.389 3.726 -0.976 - 3TET H42 117 1.441 3.916 -1.061 - 3TET H43 118 1.431 3.832 -1.217 - 3TET H44 119 1.530 3.975 -1.207 - 3TET H45 120 1.803 3.651 -1.051 - 3TET H46 121 1.802 3.471 -0.879 - 3TET H47 122 1.304 3.752 -0.744 - 3TET H48 123 1.093 3.703 -0.615 - 3TET H49 124 1.013 3.469 -0.596 - 3TET H50 125 1.375 3.329 -0.773 - 3TET H51 126 1.079 3.250 -0.577 - 3TET H52 127 1.243 3.095 -0.760 - 3TET H53 128 0.946 3.281 -0.791 - 3TET H54 129 0.994 3.111 -0.768 - 3TET H55 130 1.079 3.210 -0.882 - 3TET H56 131 1.723 3.259 -0.807 - 3TET H57 132 1.802 3.141 -0.601 - 4TET C67 133 1.313 3.113 -0.558 - 4TET O7 134 1.292 3.176 -0.454 - 4TET C68 135 1.423 3.016 -0.572 - 4TET C69 136 1.489 2.970 -0.451 - 4TET C70 137 1.593 2.882 -0.453 - 4TET C71 138 1.633 2.834 -0.581 - 4TET C72 139 1.747 2.741 -0.594 - 4TET C73 140 1.740 2.610 -0.651 - 4TET C74 141 1.859 2.534 -0.650 - 4TET C75 142 1.977 2.575 -0.590 - 4TET O8 143 2.086 2.489 -0.606 - 4TET C76 144 2.204 2.552 -0.646 - 4TET C77 145 1.974 2.700 -0.530 - 4TET C78 146 1.864 2.781 -0.529 - 4TET C79 147 1.619 2.549 -0.710 - 4TET C80 148 1.625 2.477 -0.831 - 4TET C81 149 1.508 2.426 -0.891 - 4TET C82 150 1.382 2.455 -0.827 - 4TET C83 151 1.376 2.528 -0.712 - 4TET C84 152 1.494 2.570 -0.652 - 4TET C85 153 1.244 2.567 -0.659 - 4TET N4 154 1.212 2.708 -0.682 - 4TET C86 155 1.234 2.546 -0.510 - 4TET C87 156 1.569 2.870 -0.703 - 4TET C88 157 1.466 2.963 -0.696 - 4TET H58 158 1.458 2.996 -0.350 - 4TET H59 159 1.652 2.843 -0.371 - 4TET H60 160 1.868 2.438 -0.700 - 4TET H61 161 2.204 2.587 -0.749 - 4TET H62 162 2.280 2.474 -0.647 - 4TET H63 163 2.241 2.636 -0.587 - 4TET H64 164 2.069 2.723 -0.482 - 4TET H65 165 1.872 2.875 -0.474 - 4TET H66 166 1.724 2.457 -0.872 - 4TET H67 167 1.508 2.373 -0.986 - 4TET H68 168 1.292 2.429 -0.880 - 4TET H69 169 1.494 2.621 -0.555 - 4TET H70 170 1.176 2.497 -0.707 - 4TET H71 171 1.272 2.774 -0.635 - 4TET H72 172 1.287 2.620 -0.447 - 4TET H73 173 1.272 2.448 -0.479 - 4TET H74 174 1.128 2.551 -0.486 - 4TET H75 175 1.604 2.827 -0.797 - 4TET H76 176 1.425 3.001 -0.790 - 5CAP C89 177 1.362 2.042 0.921 - 5CAP O9 178 1.304 2.166 0.956 - 5CAP H77 179 1.297 1.955 0.912 - 5CAP H78 180 1.439 2.025 0.998 - 5CAP H79 181 1.417 2.060 0.828 - 6CAP C90 182 0.993 2.794 -1.050 - 6CAP C91 183 0.933 2.734 -0.923 - 6CAP C92 184 0.850 2.616 -0.967 - 6CAP C93 185 0.838 2.833 -0.854 - 6CAP O10 186 1.023 2.676 -0.827 - 6CAP C94 187 1.112 2.760 -0.763 - 6CAP O11 188 1.118 2.883 -0.770 - 6CAP H80 189 1.046 2.888 -1.034 - 6CAP H81 190 0.913 2.814 -1.124 - 6CAP H82 191 1.061 2.721 -1.095 - 6CAP H83 192 0.781 2.590 -0.886 - 6CAP H84 193 0.915 2.529 -0.981 - 6CAP H85 194 0.789 2.632 -1.058 - 6CAP H86 195 0.877 2.935 -0.855 - 6CAP H87 196 0.744 2.835 -0.910 - 6CAP H88 197 0.812 2.799 -0.754 - 4.32755 4.32755 4.32755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46000.0 - 197 - 1TET C1 1 0.985 3.281 0.547 - 1TET O1 2 1.074 3.358 0.580 - 1TET C2 3 1.026 3.137 0.540 - 1TET C3 4 1.156 3.091 0.553 - 1TET C4 5 1.188 2.956 0.546 - 1TET C5 6 1.085 2.864 0.521 - 1TET C6 7 1.107 2.734 0.483 - 1TET C7 8 1.175 2.641 0.568 - 1TET C8 9 1.210 2.517 0.510 - 1TET C9 10 1.192 2.483 0.379 - 1TET O2 11 1.247 2.364 0.337 - 1TET C10 12 1.236 2.317 0.204 - 1TET C11 13 1.114 2.570 0.300 - 1TET C12 14 1.080 2.694 0.350 - 1TET C13 15 1.214 2.666 0.711 - 1TET C14 16 1.119 2.718 0.801 - 1TET C15 17 1.151 2.727 0.935 - 1TET C16 18 1.270 2.692 0.986 - 1TET C17 19 1.371 2.642 0.900 - 1TET C18 20 1.340 2.625 0.765 - 1TET C19 21 1.506 2.597 0.965 - 1TET N1 22 1.605 2.592 0.864 - 1TET C20 23 1.499 2.458 1.028 - 1TET C21 24 0.956 2.910 0.519 - 1TET C22 25 0.926 3.042 0.531 - 1TET H1 26 1.227 3.171 0.575 - 1TET H2 27 1.288 2.915 0.562 - 1TET H3 28 1.257 2.447 0.577 - 1TET H4 29 1.132 2.310 0.167 - 1TET H5 30 1.276 2.215 0.195 - 1TET H6 31 1.286 2.378 0.129 - 1TET H7 32 1.092 2.554 0.195 - 1TET H8 33 1.027 2.764 0.284 - 1TET H9 34 1.023 2.751 0.765 - 1TET H10 35 1.074 2.746 1.010 - 1TET H11 36 1.291 2.695 1.093 - 1TET H12 37 1.414 2.587 0.694 - 1TET H13 38 1.528 2.667 1.046 - 1TET H14 39 1.612 2.503 0.815 - 1TET H15 40 1.461 2.382 0.958 - 1TET H16 41 1.436 2.454 1.117 - 1TET H17 42 1.598 2.423 1.056 - 1TET H18 43 0.880 2.835 0.501 - 1TET H19 44 0.822 3.067 0.519 - 2TET C23 45 1.701 2.686 0.843 - 2TET O3 46 1.706 2.788 0.908 - 2TET C24 47 1.817 2.655 0.750 - 2TET C25 48 1.802 2.555 0.654 - 2TET C26 49 1.908 2.529 0.574 - 2TET C27 50 2.024 2.607 0.574 - 2TET C28 51 2.127 2.567 0.476 - 2TET C29 52 2.114 2.568 0.329 - 2TET C30 53 2.228 2.526 0.259 - 2TET C31 54 2.348 2.480 0.310 - 2TET O4 55 2.449 2.425 0.233 - 2TET C32 56 2.441 2.414 0.086 - 2TET C33 57 2.362 2.475 0.449 - 2TET C34 58 2.252 2.516 0.530 - 2TET C35 59 1.994 2.614 0.257 - 2TET C36 60 1.935 2.731 0.307 - 2TET C37 61 1.828 2.795 0.236 - 2TET C38 62 1.783 2.731 0.123 - 2TET C39 63 1.838 2.610 0.077 - 2TET C40 64 1.945 2.551 0.146 - 2TET C41 65 1.788 2.538 -0.050 - 2TET N2 66 1.676 2.603 -0.123 - 2TET C42 67 1.734 2.398 -0.016 - 2TET C43 68 2.034 2.708 0.668 - 2TET C44 69 1.929 2.737 0.758 - 2TET H20 70 1.712 2.494 0.649 - 2TET H21 71 1.904 2.445 0.505 - 2TET H22 72 2.220 2.545 0.152 - 2TET H23 73 2.341 2.398 0.046 - 2TET H24 74 2.513 2.340 0.051 - 2TET H25 75 2.473 2.511 0.046 - 2TET H26 76 2.453 2.438 0.495 - 2TET H27 77 2.254 2.514 0.639 - 2TET H28 78 1.966 2.790 0.392 - 2TET H29 79 1.774 2.877 0.282 - 2TET H30 80 1.706 2.780 0.064 - 2TET H31 81 1.985 2.460 0.101 - 2TET H32 82 1.869 2.532 -0.123 - 2TET H33 83 1.590 2.616 -0.070 - 2TET H34 84 1.624 2.401 -0.014 - 2TET H35 85 1.774 2.357 0.078 - 2TET H36 86 1.770 2.336 -0.098 - 2TET H37 87 2.121 2.773 0.673 - 2TET H38 88 1.938 2.831 0.810 - 3TET C45 89 1.686 2.655 -0.248 - 3TET O5 90 1.782 2.638 -0.319 - 3TET C46 91 1.562 2.707 -0.304 - 3TET C47 92 1.572 2.807 -0.409 - 3TET C48 93 1.459 2.858 -0.465 - 3TET C49 94 1.328 2.814 -0.428 - 3TET C50 95 1.202 2.877 -0.489 - 3TET C51 96 1.192 2.915 -0.626 - 3TET C52 97 1.078 2.983 -0.674 - 3TET C53 98 0.971 3.006 -0.586 - 3TET O6 99 0.873 3.094 -0.633 - 3TET C54 100 0.744 3.045 -0.606 - 3TET C55 101 0.974 2.951 -0.458 - 3TET C56 102 1.092 2.899 -0.404 - 3TET C57 103 1.296 2.901 -0.732 - 3TET C58 104 1.351 2.777 -0.751 - 3TET C59 105 1.446 2.753 -0.850 - 3TET C60 106 1.477 2.854 -0.937 - 3TET C61 107 1.431 2.986 -0.916 - 3TET C62 108 1.338 3.006 -0.814 - 3TET C63 109 1.485 3.104 -0.993 - 3TET N3 110 1.527 3.208 -0.906 - 3TET C64 111 1.369 3.157 -1.077 - 3TET C65 112 1.318 2.713 -0.334 - 3TET C66 113 1.433 2.655 -0.280 - 3TET H39 114 1.667 2.845 -0.443 - 3TET H40 115 1.461 2.943 -0.533 - 3TET H41 116 1.071 3.020 -0.775 - 3TET H42 117 0.734 2.944 -0.648 - 3TET H43 118 0.676 3.113 -0.658 - 3TET H44 119 0.716 3.045 -0.501 - 3TET H45 120 0.887 2.970 -0.396 - 3TET H46 121 1.086 2.871 -0.299 - 3TET H47 122 1.316 2.693 -0.692 - 3TET H48 123 1.484 2.652 -0.859 - 3TET H49 124 1.551 2.836 -1.014 - 3TET H50 125 1.299 3.106 -0.793 - 3TET H51 126 1.564 3.070 -1.060 - 3TET H52 127 1.457 3.255 -0.848 - 3TET H53 128 1.404 3.231 -1.149 - 3TET H54 129 1.286 3.206 -1.025 - 3TET H55 130 1.328 3.070 -1.131 - 3TET H56 131 1.220 2.677 -0.303 - 3TET H57 132 1.419 2.582 -0.201 - 4TET C67 133 1.648 3.278 -0.911 - 4TET O7 134 1.723 3.245 -1.000 - 4TET C68 135 1.686 3.386 -0.816 - 4TET C69 136 1.779 3.484 -0.840 - 4TET C70 137 1.816 3.588 -0.754 - 4TET C71 138 1.749 3.592 -0.633 - 4TET C72 139 1.771 3.702 -0.539 - 4TET C73 140 1.666 3.783 -0.486 - 4TET C74 141 1.701 3.888 -0.396 - 4TET C75 142 1.833 3.910 -0.343 - 4TET O8 143 1.852 4.013 -0.254 - 4TET C76 144 1.985 4.049 -0.210 - 4TET C77 145 1.932 3.836 -0.409 - 4TET C78 146 1.904 3.733 -0.510 - 4TET C79 147 1.530 3.781 -0.526 - 4TET C80 148 1.418 3.790 -0.431 - 4TET C81 149 1.287 3.782 -0.477 - 4TET C82 150 1.254 3.767 -0.609 - 4TET C83 151 1.363 3.750 -0.704 - 4TET C84 152 1.496 3.759 -0.660 - 4TET C85 153 1.334 3.713 -0.846 - 4TET N4 154 1.361 3.567 -0.847 - 4TET C86 155 1.424 3.785 -0.950 - 4TET C87 156 1.656 3.490 -0.597 - 4TET C88 157 1.626 3.388 -0.691 - 4TET H58 158 1.820 3.485 -0.941 - 4TET H59 159 1.892 3.659 -0.784 - 4TET H60 160 1.622 3.951 -0.357 - 4TET H61 161 2.051 4.059 -0.297 - 4TET H62 162 2.021 3.967 -0.147 - 4TET H63 163 1.972 4.148 -0.164 - 4TET H64 164 2.034 3.861 -0.381 - 4TET H65 165 1.988 3.680 -0.552 - 4TET H66 166 1.430 3.804 -0.324 - 4TET H67 167 1.210 3.785 -0.401 - 4TET H68 168 1.149 3.761 -0.633 - 4TET H69 169 1.575 3.750 -0.733 - 4TET H70 170 1.229 3.726 -0.874 - 4TET H71 171 1.450 3.529 -0.813 - 4TET H72 172 1.528 3.754 -0.941 - 4TET H73 173 1.425 3.895 -0.942 - 4TET H74 174 1.387 3.754 -1.048 - 4TET H75 175 1.605 3.497 -0.501 - 4TET H76 176 1.539 3.324 -0.677 - 5CAP C89 177 0.822 3.447 0.531 - 5CAP O9 178 0.865 3.314 0.503 - 5CAP H77 179 0.899 3.523 0.545 - 5CAP H78 180 0.771 3.447 0.627 - 5CAP H79 181 0.752 3.476 0.452 - 6CAP C90 182 1.039 3.411 -0.652 - 6CAP C91 183 1.019 3.439 -0.804 - 6CAP C92 184 0.905 3.536 -0.816 - 6CAP C93 185 0.992 3.306 -0.876 - 6CAP O10 186 1.128 3.515 -0.864 - 6CAP C94 187 1.257 3.480 -0.835 - 6CAP O11 188 1.296 3.372 -0.795 - 6CAP H80 189 0.937 3.401 -0.611 - 6CAP H81 190 1.080 3.496 -0.596 - 6CAP H82 191 1.098 3.321 -0.636 - 6CAP H83 192 0.922 3.635 -0.774 - 6CAP H84 193 0.815 3.489 -0.774 - 6CAP H85 194 0.879 3.554 -0.921 - 6CAP H86 195 0.978 3.330 -0.982 - 6CAP H87 196 1.076 3.238 -0.869 - 6CAP H88 197 0.901 3.254 -0.842 - 4.35345 4.35345 4.35345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50000.0 - 197 - 1TET C1 1 1.733 1.825 0.850 - 1TET O1 2 1.732 1.703 0.854 - 1TET C2 3 1.606 1.903 0.881 - 1TET C3 4 1.622 2.036 0.912 - 1TET C4 5 1.510 2.116 0.940 - 1TET C5 6 1.380 2.061 0.932 - 1TET C6 7 1.263 2.141 0.965 - 1TET C7 8 1.243 2.283 0.942 - 1TET C8 9 1.128 2.345 0.990 - 1TET C9 10 1.034 2.280 1.069 - 1TET O2 11 0.920 2.343 1.121 - 1TET C10 12 0.836 2.382 1.008 - 1TET C11 13 1.059 2.145 1.105 - 1TET C12 14 1.168 2.079 1.049 - 1TET C13 15 1.335 2.368 0.861 - 1TET C14 16 1.392 2.322 0.743 - 1TET C15 17 1.487 2.407 0.678 - 1TET C16 18 1.517 2.533 0.719 - 1TET C17 19 1.466 2.580 0.843 - 1TET C18 20 1.370 2.499 0.909 - 1TET C19 21 1.504 2.720 0.902 - 1TET N1 22 1.501 2.822 0.793 - 1TET C20 23 1.643 2.725 0.969 - 1TET C21 24 1.363 1.923 0.895 - 1TET C22 25 1.482 1.843 0.873 - 1TET H1 26 1.723 2.077 0.917 - 1TET H2 27 1.521 2.221 0.966 - 1TET H3 28 1.110 2.450 0.967 - 1TET H4 29 0.799 2.287 0.965 - 1TET H5 30 0.890 2.442 0.934 - 1TET H6 31 0.750 2.442 1.039 - 1TET H7 32 0.988 2.099 1.172 - 1TET H8 33 1.182 1.972 1.067 - 1TET H9 34 1.374 2.218 0.718 - 1TET H10 35 1.542 2.383 0.587 - 1TET H11 36 1.589 2.590 0.662 - 1TET H12 37 1.323 2.529 1.002 - 1TET H13 38 1.426 2.747 0.974 - 1TET H14 39 1.579 2.821 0.728 - 1TET H15 40 1.657 2.823 1.016 - 1TET H16 41 1.729 2.707 0.902 - 1TET H17 42 1.652 2.657 1.053 - 1TET H18 43 1.267 1.876 0.876 - 1TET H19 44 1.467 1.741 0.840 - 2TET C23 45 1.431 2.946 0.802 - 2TET O3 46 1.342 2.956 0.885 - 2TET C24 47 1.468 3.059 0.714 - 2TET C25 48 1.545 3.038 0.600 - 2TET C26 49 1.592 3.145 0.517 - 2TET C27 50 1.566 3.275 0.556 - 2TET C28 51 1.604 3.396 0.471 - 2TET C29 52 1.577 3.402 0.333 - 2TET C30 53 1.611 3.520 0.264 - 2TET C31 54 1.672 3.631 0.330 - 2TET O4 55 1.705 3.731 0.250 - 2TET C32 56 1.739 3.859 0.310 - 2TET C33 57 1.697 3.621 0.463 - 2TET C34 58 1.659 3.505 0.536 - 2TET C35 59 1.513 3.295 0.247 - 2TET C36 60 1.403 3.229 0.286 - 2TET C37 61 1.344 3.124 0.206 - 2TET C38 62 1.395 3.088 0.082 - 2TET C39 63 1.508 3.147 0.037 - 2TET C40 64 1.572 3.250 0.121 - 2TET C41 65 1.565 3.110 -0.093 - 2TET N2 66 1.464 3.112 -0.197 - 2TET C42 67 1.626 2.966 -0.081 - 2TET C43 68 1.487 3.299 0.671 - 2TET C44 69 1.444 3.195 0.748 - 2TET H20 70 1.580 2.939 0.576 - 2TET H21 71 1.658 3.116 0.435 - 2TET H22 72 1.576 3.528 0.162 - 2TET H23 73 1.741 3.936 0.233 - 2TET H24 74 1.833 3.853 0.366 - 2TET H25 75 1.659 3.886 0.380 - 2TET H26 76 1.756 3.701 0.507 - 2TET H27 77 1.675 3.495 0.643 - 2TET H28 78 1.359 3.246 0.384 - 2TET H29 79 1.261 3.067 0.245 - 2TET H30 80 1.347 3.012 0.020 - 2TET H31 81 1.662 3.298 0.086 - 2TET H32 82 1.640 3.183 -0.123 - 2TET H33 83 1.399 3.034 -0.200 - 2TET H34 84 1.547 2.892 -0.065 - 2TET H35 85 1.691 2.961 0.006 - 2TET H36 86 1.684 2.938 -0.169 - 2TET H37 87 1.478 3.401 0.706 - 2TET H38 88 1.397 3.223 0.841 - 3TET C45 89 1.447 3.221 -0.285 - 3TET O5 90 1.514 3.321 -0.268 - 3TET C46 91 1.333 3.230 -0.379 - 3TET C47 92 1.227 3.129 -0.376 - 3TET C48 93 1.115 3.156 -0.456 - 3TET C49 94 1.108 3.268 -0.542 - 3TET C50 95 0.982 3.291 -0.610 - 3TET C51 96 0.922 3.196 -0.694 - 3TET C52 97 0.795 3.225 -0.753 - 3TET C53 98 0.737 3.347 -0.748 - 3TET O6 99 0.629 3.373 -0.833 - 3TET C54 100 0.582 3.505 -0.855 - 3TET C55 101 0.796 3.436 -0.657 - 3TET C56 102 0.914 3.412 -0.589 - 3TET C57 103 0.980 3.065 -0.725 - 3TET C58 104 0.902 2.954 -0.701 - 3TET C59 105 0.952 2.820 -0.719 - 3TET C60 106 1.083 2.802 -0.767 - 3TET C61 107 1.163 2.914 -0.799 - 3TET C62 108 1.112 3.044 -0.773 - 3TET C63 109 1.298 2.889 -0.857 - 3TET N3 110 1.389 2.998 -0.828 - 3TET C64 111 1.287 2.868 -1.014 - 3TET C65 112 1.217 3.361 -0.547 - 3TET C66 113 1.327 3.339 -0.468 - 3TET H39 114 1.238 3.040 -0.315 - 3TET H40 115 1.036 3.082 -0.467 - 3TET H41 116 0.753 3.152 -0.821 - 3TET H42 117 0.550 3.556 -0.763 - 3TET H43 118 0.490 3.497 -0.914 - 3TET H44 119 0.659 3.558 -0.913 - 3TET H45 120 0.755 3.536 -0.651 - 3TET H46 121 0.957 3.485 -0.521 - 3TET H47 122 0.795 2.954 -0.678 - 3TET H48 123 0.892 2.734 -0.693 - 3TET H49 124 1.116 2.699 -0.774 - 3TET H50 125 1.178 3.130 -0.781 - 3TET H51 126 1.332 2.791 -0.818 - 3TET H52 127 1.400 3.077 -0.891 - 3TET H53 128 1.386 2.845 -1.054 - 3TET H54 129 1.247 2.958 -1.062 - 3TET H55 130 1.222 2.783 -1.039 - 3TET H56 131 1.208 3.447 -0.612 - 3TET H57 132 1.415 3.403 -0.467 - 4TET C67 133 1.457 3.013 -0.703 - 4TET O7 134 1.467 2.914 -0.632 - 4TET C68 135 1.542 3.133 -0.682 - 4TET C69 136 1.635 3.132 -0.581 - 4TET C70 137 1.708 3.249 -0.543 - 4TET C71 138 1.681 3.368 -0.614 - 4TET C72 139 1.762 3.488 -0.592 - 4TET C73 140 1.836 3.555 -0.692 - 4TET C74 141 1.902 3.674 -0.660 - 4TET C75 142 1.907 3.725 -0.529 - 4TET O8 143 1.977 3.844 -0.522 - 4TET C76 144 1.996 3.909 -0.395 - 4TET C77 145 1.845 3.650 -0.431 - 4TET C78 146 1.767 3.537 -0.461 - 4TET C79 147 1.857 3.503 -0.830 - 4TET C80 148 1.846 3.589 -0.944 - 4TET C81 149 1.866 3.541 -1.071 - 4TET C82 150 1.906 3.408 -1.086 - 4TET C83 151 1.919 3.321 -0.983 - 4TET C84 152 1.891 3.371 -0.856 - 4TET C85 153 1.950 3.170 -1.011 - 4TET N4 154 1.838 3.091 -0.970 - 4TET C86 155 2.083 3.127 -0.948 - 4TET C87 156 1.578 3.375 -0.714 - 4TET C88 157 1.510 3.255 -0.742 - 4TET H58 158 1.654 3.043 -0.524 - 4TET H59 159 1.786 3.246 -0.467 - 4TET H60 160 1.965 3.728 -0.730 - 4TET H61 161 2.006 3.835 -0.316 - 4TET H62 162 1.910 3.975 -0.378 - 4TET H63 163 2.085 3.972 -0.394 - 4TET H64 164 1.849 3.672 -0.324 - 4TET H65 165 1.716 3.485 -0.381 - 4TET H66 166 1.810 3.691 -0.931 - 4TET H67 167 1.848 3.613 -1.151 - 4TET H68 168 1.922 3.368 -1.186 - 4TET H69 169 1.916 3.305 -0.772 - 4TET H70 170 1.955 3.153 -1.119 - 4TET H71 171 1.824 3.070 -0.872 - 4TET H72 172 2.060 3.095 -0.845 - 4TET H73 173 2.160 3.204 -0.943 - 4TET H74 174 2.123 3.049 -1.015 - 4TET H75 175 1.548 3.470 -0.757 - 4TET H76 176 1.433 3.259 -0.819 - 5CAP C89 177 1.964 1.813 0.771 - 5CAP O9 178 1.850 1.892 0.818 - 5CAP H77 179 1.943 1.779 0.670 - 5CAP H78 180 1.993 1.730 0.837 - 5CAP H79 181 2.054 1.873 0.761 - 6CAP C90 182 1.536 3.341 -1.140 - 6CAP C91 183 1.596 3.217 -1.216 - 6CAP C92 184 1.643 3.262 -1.354 - 6CAP C93 185 1.478 3.114 -1.235 - 6CAP O10 186 1.715 3.160 -1.161 - 6CAP C94 187 1.716 3.109 -1.035 - 6CAP O11 188 1.622 3.075 -0.969 - 6CAP H80 189 1.509 3.307 -1.040 - 6CAP H81 190 1.450 3.391 -1.187 - 6CAP H82 191 1.616 3.413 -1.121 - 6CAP H83 192 1.694 3.183 -1.409 - 6CAP H84 193 1.718 3.341 -1.336 - 6CAP H85 194 1.561 3.303 -1.414 - 6CAP H86 195 1.396 3.154 -1.296 - 6CAP H87 196 1.512 3.022 -1.285 - 6CAP H88 197 1.440 3.084 -1.138 - 4.34646 4.34646 4.34646 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52000.0 - 197 - 1TET C1 1 0.726 2.407 0.130 - 1TET O1 2 0.703 2.311 0.058 - 1TET C2 3 0.805 2.390 0.257 - 1TET C3 4 0.819 2.501 0.346 - 1TET C4 5 0.879 2.478 0.474 - 1TET C5 6 0.942 2.359 0.499 - 1TET C6 7 0.998 2.338 0.628 - 1TET C7 8 1.080 2.429 0.693 - 1TET C8 9 1.112 2.406 0.828 - 1TET C9 10 1.062 2.294 0.902 - 1TET O2 11 1.085 2.291 1.037 - 1TET C10 12 1.018 2.191 1.115 - 1TET C11 13 0.991 2.202 0.828 - 1TET C12 14 0.961 2.220 0.694 - 1TET C13 15 1.137 2.552 0.626 - 1TET C14 16 1.144 2.678 0.693 - 1TET C15 17 1.203 2.791 0.631 - 1TET C16 18 1.248 2.784 0.500 - 1TET C17 19 1.237 2.659 0.431 - 1TET C18 20 1.189 2.550 0.497 - 1TET C19 21 1.294 2.640 0.298 - 1TET N1 22 1.437 2.618 0.322 - 1TET C20 23 1.266 2.766 0.213 - 1TET C21 24 0.940 2.255 0.411 - 1TET C22 25 0.867 2.267 0.291 - 1TET H1 26 0.785 2.600 0.320 - 1TET H2 27 0.874 2.557 0.548 - 1TET H3 28 1.163 2.481 0.887 - 1TET H4 29 0.911 2.204 1.091 - 1TET H5 30 1.040 2.213 1.219 - 1TET H6 31 1.047 2.089 1.089 - 1TET H7 32 0.956 2.116 0.883 - 1TET H8 33 0.909 2.141 0.641 - 1TET H9 34 1.103 2.685 0.793 - 1TET H10 35 1.200 2.885 0.684 - 1TET H11 36 1.287 2.872 0.451 - 1TET H12 37 1.196 2.452 0.450 - 1TET H13 38 1.242 2.554 0.254 - 1TET H14 39 1.477 2.649 0.411 - 1TET H15 40 1.164 2.806 0.219 - 1TET H16 41 1.280 2.743 0.107 - 1TET H17 42 1.331 2.849 0.240 - 1TET H18 43 0.990 2.162 0.442 - 1TET H19 44 0.865 2.181 0.226 - 2TET C23 45 1.522 2.563 0.228 - 2TET O3 46 1.473 2.519 0.127 - 2TET C24 47 1.666 2.539 0.259 - 2TET C25 48 1.761 2.515 0.154 - 2TET C26 49 1.889 2.478 0.192 - 2TET C27 50 1.933 2.474 0.328 - 2TET C28 51 2.075 2.442 0.360 - 2TET C29 52 2.142 2.526 0.459 - 2TET C30 53 2.274 2.493 0.496 - 2TET C31 54 2.344 2.385 0.440 - 2TET O4 55 2.473 2.370 0.487 - 2TET C32 56 2.555 2.271 0.422 - 2TET C33 57 2.275 2.305 0.342 - 2TET C34 58 2.143 2.332 0.304 - 2TET C35 59 2.097 2.650 0.509 - 2TET C36 60 2.088 2.675 0.649 - 2TET C37 61 2.010 2.788 0.689 - 2TET C38 62 1.967 2.882 0.595 - 2TET C39 63 1.997 2.865 0.461 - 2TET C40 64 2.055 2.745 0.422 - 2TET C41 65 1.948 2.972 0.364 - 2TET N2 66 1.843 2.913 0.280 - 2TET C42 67 2.055 3.020 0.267 - 2TET C43 68 1.835 2.501 0.430 - 2TET C44 69 1.708 2.536 0.395 - 2TET H20 70 1.729 2.510 0.051 - 2TET H21 71 1.962 2.468 0.112 - 2TET H22 72 2.325 2.546 0.575 - 2TET H23 73 2.553 2.293 0.315 - 2TET H24 74 2.530 2.165 0.430 - 2TET H25 75 2.659 2.278 0.459 - 2TET H26 76 2.327 2.217 0.306 - 2TET H27 77 2.095 2.274 0.226 - 2TET H28 78 2.129 2.616 0.730 - 2TET H29 79 1.993 2.801 0.796 - 2TET H30 80 1.911 2.973 0.615 - 2TET H31 81 2.062 2.732 0.314 - 2TET H32 82 1.911 3.055 0.426 - 2TET H33 83 1.867 2.831 0.224 - 2TET H34 84 2.100 2.942 0.206 - 2TET H35 85 2.137 3.069 0.322 - 2TET H36 86 2.007 3.087 0.195 - 2TET H37 87 1.870 2.496 0.534 - 2TET H38 88 1.636 2.561 0.473 - 3TET C45 89 1.724 2.979 0.251 - 3TET O5 90 1.697 3.083 0.306 - 3TET C46 91 1.650 2.938 0.131 - 3TET C47 92 1.687 2.831 0.052 - 3TET C48 93 1.606 2.787 -0.053 - 3TET C49 94 1.483 2.848 -0.087 - 3TET C50 95 1.407 2.794 -0.201 - 3TET C51 96 1.370 2.872 -0.317 - 3TET C52 97 1.294 2.811 -0.417 - 3TET C53 98 1.246 2.684 -0.407 - 3TET O6 99 1.169 2.649 -0.514 - 3TET C54 100 1.069 2.545 -0.491 - 3TET C55 101 1.277 2.608 -0.295 - 3TET C56 102 1.364 2.658 -0.192 - 3TET C57 103 1.420 3.009 -0.344 - 3TET C58 104 1.559 3.035 -0.355 - 3TET C59 105 1.607 3.161 -0.390 - 3TET C60 106 1.521 3.258 -0.431 - 3TET C61 107 1.380 3.239 -0.421 - 3TET C62 108 1.330 3.109 -0.380 - 3TET C63 109 1.285 3.356 -0.447 - 3TET N3 110 1.333 3.422 -0.576 - 3TET C64 111 1.301 3.471 -0.350 - 3TET C65 112 1.452 2.970 -0.023 - 3TET C66 113 1.534 3.011 0.085 - 3TET H39 114 1.788 2.791 0.059 - 3TET H40 115 1.639 2.700 -0.108 - 3TET H41 116 1.273 2.867 -0.507 - 3TET H42 117 1.111 2.443 -0.484 - 3TET H43 118 1.007 2.536 -0.580 - 3TET H44 119 1.004 2.566 -0.406 - 3TET H45 120 1.240 2.505 -0.292 - 3TET H46 121 1.393 2.598 -0.105 - 3TET H47 122 1.630 2.956 -0.334 - 3TET H48 123 1.714 3.188 -0.386 - 3TET H49 124 1.562 3.354 -0.459 - 3TET H50 125 1.225 3.089 -0.368 - 3TET H51 126 1.183 3.320 -0.445 - 3TET H52 127 1.395 3.502 -0.573 - 3TET H53 128 1.402 3.507 -0.338 - 3TET H54 129 1.273 3.441 -0.249 - 3TET H55 130 1.236 3.554 -0.380 - 3TET H56 131 1.360 3.017 -0.056 - 3TET H57 132 1.497 3.096 0.140 - 4TET C67 133 1.268 3.409 -0.694 - 4TET O7 134 1.174 3.331 -0.700 - 4TET C68 135 1.304 3.486 -0.814 - 4TET C69 136 1.224 3.489 -0.929 - 4TET C70 137 1.267 3.547 -1.052 - 4TET C71 138 1.393 3.596 -1.062 - 4TET C72 139 1.441 3.661 -1.182 - 4TET C73 140 1.481 3.801 -1.188 - 4TET C74 141 1.525 3.856 -1.312 - 4TET C75 142 1.532 3.779 -1.427 - 4TET O8 143 1.578 3.819 -1.548 - 4TET C76 144 1.614 3.956 -1.564 - 4TET C77 145 1.483 3.648 -1.416 - 4TET C78 146 1.433 3.587 -1.302 - 4TET C79 147 1.497 3.883 -1.062 - 4TET C80 148 1.615 3.956 -1.046 - 4TET C81 149 1.643 4.026 -0.928 - 4TET C82 150 1.547 4.025 -0.828 - 4TET C83 151 1.422 3.953 -0.840 - 4TET C84 152 1.403 3.882 -0.957 - 4TET C85 153 1.316 3.965 -0.736 - 4TET N4 154 1.317 3.835 -0.671 - 4TET C86 155 1.175 4.002 -0.790 - 4TET C87 156 1.478 3.588 -0.951 - 4TET C88 157 1.435 3.535 -0.826 - 4TET H58 158 1.131 3.435 -0.933 - 4TET H59 159 1.208 3.536 -1.142 - 4TET H60 160 1.544 3.962 -1.328 - 4TET H61 161 1.643 3.979 -1.667 - 4TET H62 162 1.690 3.990 -1.492 - 4TET H63 163 1.528 4.017 -1.536 - 4TET H64 164 1.501 3.580 -1.499 - 4TET H65 165 1.412 3.480 -1.304 - 4TET H66 166 1.688 3.951 -1.127 - 4TET H67 167 1.740 4.073 -0.912 - 4TET H68 168 1.562 4.089 -0.742 - 4TET H69 169 1.314 3.826 -0.981 - 4TET H70 170 1.347 4.045 -0.668 - 4TET H71 171 1.306 3.756 -0.734 - 4TET H72 172 1.147 3.938 -0.875 - 4TET H73 173 1.168 4.106 -0.822 - 4TET H74 174 1.093 3.998 -0.719 - 4TET H75 175 1.577 3.633 -0.955 - 4TET H76 176 1.501 3.524 -0.741 - 5CAP C89 177 0.580 2.555 0.008 - 5CAP O9 178 0.680 2.536 0.106 - 5CAP H77 179 0.491 2.496 0.026 - 5CAP H78 180 0.616 2.526 -0.092 - 5CAP H79 181 0.561 2.662 -0.002 - 6CAP C90 182 1.664 4.028 -0.447 - 6CAP C91 183 1.607 3.888 -0.464 - 6CAP C92 184 1.594 3.817 -0.330 - 6CAP C93 185 1.704 3.819 -0.555 - 6CAP O10 186 1.480 3.911 -0.518 - 6CAP C94 187 1.414 3.806 -0.578 - 6CAP O11 188 1.439 3.686 -0.569 - 6CAP H80 189 1.597 4.084 -0.381 - 6CAP H81 190 1.664 4.091 -0.536 - 6CAP H82 191 1.763 4.021 -0.403 - 6CAP H83 192 1.559 3.714 -0.344 - 6CAP H84 193 1.516 3.870 -0.272 - 6CAP H85 194 1.689 3.825 -0.278 - 6CAP H86 195 1.808 3.835 -0.525 - 6CAP H87 196 1.700 3.709 -0.553 - 6CAP H88 197 1.684 3.847 -0.659 - 4.32471 4.32471 4.32471 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56000.0 - 197 - 1TET C1 1 1.909 2.957 0.665 - 1TET O1 2 1.873 2.913 0.774 - 1TET C2 3 1.840 3.073 0.606 - 1TET C3 4 1.732 3.135 0.676 - 1TET C4 5 1.655 3.241 0.626 - 1TET C5 6 1.676 3.282 0.496 - 1TET C6 7 1.591 3.397 0.444 - 1TET C7 8 1.449 3.402 0.440 - 1TET C8 9 1.393 3.516 0.381 - 1TET C9 10 1.474 3.618 0.326 - 1TET O2 11 1.410 3.729 0.272 - 1TET C10 12 1.491 3.815 0.189 - 1TET C11 13 1.612 3.608 0.329 - 1TET C12 14 1.670 3.497 0.384 - 1TET C13 15 1.369 3.291 0.496 - 1TET C14 16 1.281 3.316 0.602 - 1TET C15 17 1.214 3.206 0.651 - 1TET C16 18 1.225 3.077 0.594 - 1TET C17 19 1.299 3.059 0.482 - 1TET C18 20 1.371 3.169 0.432 - 1TET C19 21 1.293 2.925 0.407 - 1TET N1 22 1.423 2.876 0.400 - 1TET C20 23 1.224 2.939 0.271 - 1TET C21 24 1.778 3.221 0.420 - 1TET C22 25 1.859 3.123 0.477 - 1TET H1 26 1.707 3.107 0.777 - 1TET H2 27 1.581 3.285 0.693 - 1TET H3 28 1.286 3.535 0.385 - 1TET H4 29 1.534 3.760 0.105 - 1TET H5 30 1.567 3.871 0.244 - 1TET H6 31 1.424 3.891 0.147 - 1TET H7 32 1.675 3.686 0.287 - 1TET H8 33 1.776 3.492 0.397 - 1TET H9 34 1.277 3.417 0.641 - 1TET H10 35 1.148 3.220 0.736 - 1TET H11 36 1.172 2.991 0.632 - 1TET H12 37 1.443 3.163 0.350 - 1TET H13 38 1.228 2.856 0.463 - 1TET H14 39 1.491 2.948 0.423 - 1TET H15 40 1.298 2.981 0.203 - 1TET H16 41 1.126 2.990 0.273 - 1TET H17 42 1.208 2.838 0.230 - 1TET H18 43 1.797 3.256 0.318 - 1TET H19 44 1.941 3.084 0.416 - 2TET C23 45 1.464 2.741 0.396 - 2TET O3 46 1.370 2.658 0.398 - 2TET C24 47 1.603 2.704 0.376 - 2TET C25 48 1.634 2.571 0.349 - 2TET C26 49 1.768 2.531 0.318 - 2TET C27 50 1.871 2.626 0.298 - 2TET C28 51 2.003 2.579 0.266 - 2TET C29 52 2.070 2.611 0.145 - 2TET C30 53 2.199 2.557 0.115 - 2TET C31 54 2.273 2.491 0.212 - 2TET O4 55 2.400 2.442 0.171 - 2TET C32 56 2.453 2.331 0.241 - 2TET C33 57 2.207 2.462 0.333 - 2TET C34 58 2.074 2.504 0.361 - 2TET C35 59 2.005 2.677 0.038 - 2TET C36 60 2.072 2.766 -0.045 - 2TET C37 61 2.002 2.831 -0.149 - 2TET C38 62 1.867 2.808 -0.176 - 2TET C39 63 1.805 2.714 -0.100 - 2TET C40 64 1.875 2.653 0.004 - 2TET C41 65 1.663 2.673 -0.129 - 2TET N2 66 1.608 2.716 -0.259 - 2TET C42 67 1.565 2.734 -0.035 - 2TET C43 68 1.835 2.761 0.332 - 2TET C44 69 1.710 2.800 0.365 - 2TET H20 70 1.551 2.500 0.345 - 2TET H21 71 1.787 2.427 0.295 - 2TET H22 72 2.235 2.568 0.013 - 2TET H23 73 2.540 2.292 0.185 - 2TET H24 74 2.379 2.251 0.251 - 2TET H25 75 2.488 2.361 0.341 - 2TET H26 76 2.243 2.393 0.409 - 2TET H27 77 2.027 2.481 0.457 - 2TET H28 78 2.172 2.806 -0.030 - 2TET H29 79 2.038 2.909 -0.214 - 2TET H30 80 1.815 2.847 -0.264 - 2TET H31 81 1.832 2.572 0.063 - 2TET H32 82 1.659 2.565 -0.109 - 2TET H33 83 1.579 2.813 -0.273 - 2TET H34 84 1.522 2.832 -0.060 - 2TET H35 85 1.608 2.743 0.065 - 2TET H36 86 1.480 2.664 -0.042 - 2TET H37 87 1.910 2.839 0.315 - 2TET H38 88 1.690 2.907 0.377 - 3TET C45 89 1.616 2.632 -0.372 - 3TET O5 90 1.660 2.517 -0.353 - 3TET C46 91 1.532 2.658 -0.492 - 3TET C47 92 1.451 2.773 -0.499 - 3TET C48 93 1.366 2.789 -0.612 - 3TET C49 94 1.359 2.693 -0.717 - 3TET C50 95 1.270 2.706 -0.830 - 3TET C51 96 1.267 2.820 -0.910 - 3TET C52 97 1.177 2.818 -1.016 - 3TET C53 98 1.078 2.723 -1.039 - 3TET O6 99 0.986 2.750 -1.138 - 3TET C54 100 0.848 2.734 -1.108 - 3TET C55 101 1.078 2.610 -0.959 - 3TET C56 102 1.182 2.596 -0.862 - 3TET C57 103 1.368 2.930 -0.906 - 3TET C58 104 1.503 2.894 -0.892 - 3TET C59 105 1.593 3.003 -0.883 - 3TET C60 106 1.560 3.136 -0.884 - 3TET C61 107 1.425 3.166 -0.882 - 3TET C62 108 1.329 3.066 -0.905 - 3TET C63 109 1.377 3.308 -0.872 - 3TET N3 110 1.277 3.327 -0.767 - 3TET C64 111 1.300 3.354 -0.996 - 3TET C65 112 1.446 2.581 -0.708 - 3TET C66 113 1.535 2.566 -0.599 - 3TET H39 114 1.455 2.848 -0.422 - 3TET H40 115 1.316 2.886 -0.620 - 3TET H41 116 1.189 2.900 -1.087 - 3TET H42 117 0.787 2.792 -1.177 - 3TET H43 118 0.817 2.765 -1.007 - 3TET H44 119 0.825 2.628 -1.124 - 3TET H45 120 1.005 2.530 -0.969 - 3TET H46 121 1.178 2.508 -0.799 - 3TET H47 122 1.531 2.789 -0.896 - 3TET H48 123 1.698 2.977 -0.896 - 3TET H49 124 1.630 3.219 -0.876 - 3TET H50 125 1.226 3.095 -0.924 - 3TET H51 126 1.461 3.376 -0.848 - 3TET H52 127 1.186 3.286 -0.778 - 3TET H53 128 1.341 3.294 -1.077 - 3TET H54 129 1.303 3.463 -1.012 - 3TET H55 130 1.191 3.341 -0.996 - 3TET H56 131 1.440 2.513 -0.792 - 3TET H57 132 1.600 2.481 -0.583 - 4TET C67 133 1.302 3.393 -0.643 - 4TET O7 134 1.395 3.474 -0.631 - 4TET C68 135 1.200 3.391 -0.536 - 4TET C69 136 1.189 3.497 -0.439 - 4TET C70 137 1.087 3.482 -0.348 - 4TET C71 138 0.992 3.381 -0.353 - 4TET C72 139 0.884 3.369 -0.253 - 4TET C73 140 0.895 3.330 -0.115 - 4TET C74 141 0.781 3.324 -0.033 - 4TET C75 142 0.653 3.362 -0.082 - 4TET O8 143 0.540 3.375 -0.012 - 4TET C76 144 0.540 3.377 0.134 - 4TET C77 145 0.640 3.388 -0.216 - 4TET C78 146 0.755 3.391 -0.301 - 4TET C79 147 1.028 3.295 -0.055 - 4TET C80 148 1.057 3.343 0.076 - 4TET C81 149 1.183 3.317 0.133 - 4TET C82 150 1.270 3.232 0.067 - 4TET C83 151 1.238 3.176 -0.062 - 4TET C84 152 1.116 3.212 -0.120 - 4TET C85 153 1.336 3.081 -0.120 - 4TET N4 154 1.425 3.165 -0.205 - 4TET C86 155 1.263 2.975 -0.204 - 4TET C87 156 1.007 3.281 -0.449 - 4TET C88 157 1.107 3.283 -0.541 - 4TET H58 158 1.257 3.581 -0.437 - 4TET H59 159 1.084 3.562 -0.274 - 4TET H60 160 0.794 3.283 0.066 - 4TET H61 161 0.545 3.279 0.184 - 4TET H62 162 0.450 3.429 0.166 - 4TET H63 163 0.624 3.435 0.173 - 4TET H64 164 0.541 3.408 -0.253 - 4TET H65 165 0.733 3.422 -0.403 - 4TET H66 166 0.977 3.397 0.126 - 4TET H67 167 1.223 3.367 0.221 - 4TET H68 168 1.364 3.215 0.117 - 4TET H69 169 1.090 3.176 -0.219 - 4TET H70 170 1.391 3.036 -0.036 - 4TET H71 171 1.392 3.257 -0.237 - 4TET H72 172 1.177 2.928 -0.154 - 4TET H73 173 1.326 2.889 -0.227 - 4TET H74 174 1.224 3.026 -0.292 - 4TET H75 175 0.934 3.201 -0.443 - 4TET H76 176 1.110 3.201 -0.611 - 5CAP C89 177 2.044 2.763 0.610 - 5CAP O9 178 2.008 2.898 0.582 - 5CAP H77 179 2.076 2.756 0.714 - 5CAP H78 180 2.123 2.726 0.544 - 5CAP H79 181 1.950 2.709 0.592 - 6CAP C90 182 1.694 3.291 -0.560 - 6CAP C91 183 1.691 3.169 -0.468 - 6CAP C92 184 1.821 3.187 -0.391 - 6CAP C93 185 1.679 3.036 -0.546 - 6CAP O10 186 1.580 3.195 -0.380 - 6CAP C94 187 1.538 3.123 -0.274 - 6CAP O11 188 1.579 3.010 -0.242 - 6CAP H80 189 1.708 3.381 -0.500 - 6CAP H81 190 1.597 3.299 -0.612 - 6CAP H82 191 1.775 3.285 -0.634 - 6CAP H83 192 1.822 3.107 -0.317 - 6CAP H84 193 1.831 3.283 -0.342 - 6CAP H85 194 1.914 3.171 -0.446 - 6CAP H86 195 1.588 3.038 -0.607 - 6CAP H87 196 1.767 3.030 -0.611 - 6CAP H88 197 1.667 2.950 -0.480 - 4.33802 4.33802 4.33802 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58000.0 - 197 - 1TET C1 1 1.221 2.493 0.285 - 1TET O1 2 1.110 2.519 0.248 - 1TET C2 3 1.236 2.434 0.421 - 1TET C3 4 1.364 2.393 0.464 - 1TET C4 5 1.380 2.332 0.591 - 1TET C5 6 1.271 2.297 0.671 - 1TET C6 7 1.296 2.227 0.799 - 1TET C7 8 1.236 2.264 0.924 - 1TET C8 9 1.249 2.187 1.039 - 1TET C9 10 1.332 2.075 1.034 - 1TET O2 11 1.334 1.999 1.149 - 1TET C10 12 1.429 1.894 1.154 - 1TET C11 13 1.399 2.044 0.912 - 1TET C12 14 1.380 2.116 0.794 - 1TET C13 15 1.137 2.379 0.932 - 1TET C14 16 1.004 2.356 0.967 - 1TET C15 17 0.909 2.461 0.960 - 1TET C16 18 0.946 2.587 0.918 - 1TET C17 19 1.076 2.607 0.868 - 1TET C18 20 1.176 2.509 0.888 - 1TET C19 21 1.101 2.741 0.799 - 1TET N1 22 1.197 2.726 0.699 - 1TET C20 23 1.155 2.839 0.904 - 1TET C21 24 1.141 2.324 0.625 - 1TET C22 25 1.123 2.393 0.502 - 1TET H1 26 1.449 2.420 0.402 - 1TET H2 27 1.479 2.299 0.621 - 1TET H3 28 1.203 2.211 1.134 - 1TET H4 29 1.423 1.857 1.257 - 1TET H5 30 1.533 1.928 1.140 - 1TET H6 31 1.399 1.810 1.092 - 1TET H7 32 1.462 1.955 0.918 - 1TET H8 33 1.438 2.085 0.707 - 1TET H9 34 0.984 2.258 1.007 - 1TET H10 35 0.811 2.450 1.004 - 1TET H11 36 0.872 2.667 0.910 - 1TET H12 37 1.278 2.536 0.863 - 1TET H13 38 1.010 2.790 0.762 - 1TET H14 39 1.268 2.654 0.710 - 1TET H15 40 1.244 2.800 0.954 - 1TET H16 41 1.076 2.857 0.976 - 1TET H17 42 1.177 2.937 0.860 - 1TET H18 43 1.055 2.281 0.676 - 1TET H19 44 1.020 2.413 0.470 - 2TET C23 45 1.204 2.805 0.583 - 2TET O3 46 1.108 2.880 0.567 - 2TET C24 47 1.313 2.809 0.485 - 2TET C25 48 1.309 2.880 0.367 - 2TET C26 49 1.430 2.884 0.289 - 2TET C27 50 1.547 2.825 0.332 - 2TET C28 51 1.668 2.821 0.253 - 2TET C29 52 1.717 2.937 0.198 - 2TET C30 53 1.829 2.931 0.114 - 2TET C31 54 1.886 2.809 0.072 - 2TET O4 55 1.990 2.814 -0.012 - 2TET C32 56 1.946 2.774 -0.143 - 2TET C33 57 1.840 2.697 0.127 - 2TET C34 58 1.731 2.698 0.218 - 2TET C35 59 1.665 3.078 0.223 - 2TET C36 60 1.631 3.119 0.357 - 2TET C37 61 1.593 3.254 0.383 - 2TET C38 62 1.583 3.344 0.278 - 2TET C39 63 1.615 3.309 0.146 - 2TET C40 64 1.651 3.175 0.120 - 2TET C41 65 1.603 3.412 0.035 - 2TET N2 66 1.533 3.352 -0.080 - 2TET C42 67 1.738 3.458 -0.013 - 2TET C43 68 1.551 2.746 0.446 - 2TET C44 69 1.438 2.744 0.532 - 2TET H20 70 1.218 2.923 0.326 - 2TET H21 71 1.419 2.939 0.196 - 2TET H22 72 1.869 3.023 0.073 - 2TET H23 73 1.947 2.665 -0.146 - 2TET H24 74 2.016 2.814 -0.217 - 2TET H25 75 1.846 2.816 -0.162 - 2TET H26 76 1.876 2.598 0.098 - 2TET H27 77 1.691 2.606 0.260 - 2TET H28 78 1.632 3.050 0.442 - 2TET H29 79 1.564 3.290 0.481 - 2TET H30 80 1.559 3.447 0.304 - 2TET H31 81 1.673 3.145 0.019 - 2TET H32 82 1.552 3.503 0.067 - 2TET H33 83 1.519 3.251 -0.085 - 2TET H34 84 1.733 3.554 -0.065 - 2TET H35 85 1.776 3.389 -0.089 - 2TET H36 86 1.805 3.461 0.074 - 2TET H37 87 1.642 2.697 0.478 - 2TET H38 88 1.444 2.692 0.627 - 3TET C45 89 1.449 3.428 -0.168 - 3TET O5 90 1.466 3.550 -0.177 - 3TET C46 91 1.362 3.370 -0.264 - 3TET C47 92 1.315 3.443 -0.372 - 3TET C48 93 1.239 3.390 -0.475 - 3TET C49 94 1.187 3.261 -0.456 - 3TET C50 95 1.073 3.212 -0.550 - 3TET C51 96 1.064 3.074 -0.601 - 3TET C52 97 0.957 3.044 -0.695 - 3TET C53 98 0.859 3.135 -0.724 - 3TET O6 99 0.750 3.088 -0.794 - 3TET C54 100 0.617 3.108 -0.742 - 3TET C55 101 0.864 3.268 -0.681 - 3TET C56 102 0.976 3.302 -0.598 - 3TET C57 103 1.165 2.971 -0.580 - 3TET C58 104 1.122 2.849 -0.536 - 3TET C59 105 1.212 2.744 -0.508 - 3TET C60 106 1.349 2.770 -0.535 - 3TET C61 107 1.398 2.891 -0.578 - 3TET C62 108 1.302 2.992 -0.603 - 3TET C63 109 1.542 2.912 -0.611 - 3TET N3 110 1.574 3.056 -0.596 - 3TET C64 111 1.575 2.882 -0.753 - 3TET C65 112 1.229 3.180 -0.346 - 3TET C66 113 1.320 3.236 -0.254 - 3TET H39 114 1.353 3.544 -0.377 - 3TET H40 115 1.225 3.454 -0.561 - 3TET H41 116 0.940 2.946 -0.739 - 3TET H42 117 0.549 3.144 -0.821 - 3TET H43 118 0.612 3.188 -0.666 - 3TET H44 119 0.579 3.021 -0.689 - 3TET H45 120 0.781 3.337 -0.687 - 3TET H46 121 0.982 3.403 -0.560 - 3TET H47 122 1.018 2.821 -0.521 - 3TET H48 123 1.177 2.648 -0.472 - 3TET H49 124 1.419 2.689 -0.521 - 3TET H50 125 1.332 3.086 -0.647 - 3TET H51 126 1.611 2.860 -0.543 - 3TET H52 127 1.576 3.116 -0.679 - 3TET H53 128 1.679 2.909 -0.776 - 3TET H54 129 1.516 2.953 -0.813 - 3TET H55 130 1.555 2.779 -0.782 - 3TET H56 131 1.192 3.079 -0.333 - 3TET H57 132 1.350 3.179 -0.168 - 4TET C67 133 1.615 3.111 -0.478 - 4TET O7 134 1.633 3.041 -0.380 - 4TET C68 135 1.654 3.255 -0.475 - 4TET C69 136 1.742 3.315 -0.375 - 4TET C70 137 1.775 3.451 -0.378 - 4TET C71 138 1.726 3.539 -0.472 - 4TET C72 139 1.750 3.680 -0.467 - 4TET C73 140 1.777 3.758 -0.588 - 4TET C74 141 1.791 3.896 -0.574 - 4TET C75 142 1.778 3.969 -0.460 - 4TET O8 143 1.792 4.104 -0.471 - 4TET C76 144 1.786 4.179 -0.347 - 4TET C77 145 1.743 3.899 -0.342 - 4TET C78 146 1.733 3.756 -0.348 - 4TET C79 147 1.782 3.699 -0.724 - 4TET C80 148 1.694 3.748 -0.823 - 4TET C81 149 1.701 3.686 -0.948 - 4TET C82 150 1.790 3.589 -0.976 - 4TET C83 151 1.879 3.543 -0.873 - 4TET C84 152 1.875 3.600 -0.751 - 4TET C85 153 1.967 3.418 -0.895 - 4TET N4 154 1.899 3.305 -0.837 - 4TET C86 155 2.101 3.424 -0.818 - 4TET C87 156 1.645 3.487 -0.571 - 4TET C88 157 1.610 3.348 -0.571 - 4TET H58 158 1.796 3.251 -0.306 - 4TET H59 159 1.838 3.495 -0.301 - 4TET H60 160 1.822 3.954 -0.661 - 4TET H61 161 1.689 4.158 -0.301 - 4TET H62 162 1.803 4.285 -0.363 - 4TET H63 163 1.867 4.147 -0.281 - 4TET H64 164 1.730 3.935 -0.241 - 4TET H65 165 1.711 3.698 -0.259 - 4TET H66 166 1.625 3.824 -0.790 - 4TET H67 167 1.634 3.723 -1.026 - 4TET H68 168 1.786 3.529 -1.066 - 4TET H69 169 1.938 3.567 -0.670 - 4TET H70 170 1.980 3.405 -1.003 - 4TET H71 171 1.889 3.304 -0.735 - 4TET H72 172 2.083 3.442 -0.712 - 4TET H73 173 2.162 3.509 -0.848 - 4TET H74 174 2.157 3.333 -0.843 - 4TET H75 175 1.604 3.543 -0.654 - 4TET H76 176 1.545 3.305 -0.646 - 5CAP C89 177 1.336 2.582 0.086 - 5CAP O9 178 1.333 2.496 0.208 - 5CAP H77 179 1.435 2.623 0.072 - 5CAP H78 180 1.268 2.666 0.095 - 5CAP H79 181 1.300 2.521 0.001 - 6CAP C90 182 1.707 3.211 -1.251 - 6CAP C91 183 1.688 3.172 -1.104 - 6CAP C92 184 1.732 3.027 -1.099 - 6CAP C93 185 1.543 3.180 -1.068 - 6CAP O10 186 1.774 3.261 -1.028 - 6CAP C94 187 1.785 3.250 -0.891 - 6CAP O11 188 1.719 3.183 -0.819 - 6CAP H80 189 1.681 3.317 -1.262 - 6CAP H81 190 1.648 3.156 -1.325 - 6CAP H82 191 1.810 3.205 -1.285 - 6CAP H83 192 1.837 3.013 -1.125 - 6CAP H84 193 1.671 2.968 -1.169 - 6CAP H85 194 1.709 2.986 -0.999 - 6CAP H86 195 1.519 3.141 -0.969 - 6CAP H87 196 1.506 3.283 -1.081 - 6CAP H88 197 1.482 3.124 -1.140 - 4.34135 4.34135 4.34135 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60000.0 - 197 - 1TET C1 1 1.584 3.104 0.268 - 1TET O1 2 1.661 3.012 0.275 - 1TET C2 3 1.527 3.151 0.400 - 1TET C3 4 1.588 3.115 0.518 - 1TET C4 5 1.540 3.156 0.644 - 1TET C5 6 1.426 3.245 0.652 - 1TET C6 7 1.379 3.281 0.791 - 1TET C7 8 1.359 3.187 0.896 - 1TET C8 9 1.329 3.235 1.028 - 1TET C9 10 1.323 3.368 1.061 - 1TET O2 11 1.296 3.397 1.201 - 1TET C10 12 1.301 3.535 1.230 - 1TET C11 13 1.348 3.457 0.954 - 1TET C12 14 1.370 3.414 0.826 - 1TET C13 15 1.367 3.041 0.875 - 1TET C14 16 1.416 2.956 0.974 - 1TET C15 17 1.412 2.818 0.961 - 1TET C16 18 1.368 2.768 0.836 - 1TET C17 19 1.324 2.849 0.733 - 1TET C18 20 1.316 2.985 0.749 - 1TET C19 21 1.290 2.784 0.595 - 1TET N1 22 1.411 2.734 0.535 - 1TET C20 23 1.215 2.875 0.499 - 1TET C21 24 1.369 3.287 0.528 - 1TET C22 25 1.415 3.246 0.406 - 1TET H1 26 1.672 3.048 0.517 - 1TET H2 27 1.582 3.114 0.735 - 1TET H3 28 1.319 3.154 1.101 - 1TET H4 29 1.217 3.577 1.172 - 1TET H5 30 1.398 3.579 1.205 - 1TET H6 31 1.278 3.553 1.335 - 1TET H7 32 1.349 3.562 0.982 - 1TET H8 33 1.396 3.491 0.755 - 1TET H9 34 1.438 3.006 1.067 - 1TET H10 35 1.455 2.749 1.034 - 1TET H11 36 1.364 2.661 0.818 - 1TET H12 37 1.276 3.050 0.673 - 1TET H13 38 1.224 2.703 0.629 - 1TET H14 39 1.499 2.782 0.551 - 1TET H15 40 1.130 2.922 0.548 - 1TET H16 41 1.179 2.813 0.416 - 1TET H17 42 1.282 2.953 0.459 - 1TET H18 43 1.280 3.349 0.526 - 1TET H19 44 1.377 3.281 0.310 - 2TET C23 45 1.421 2.631 0.443 - 2TET O3 46 1.319 2.563 0.421 - 2TET C24 47 1.552 2.579 0.384 - 2TET C25 48 1.555 2.449 0.336 - 2TET C26 49 1.674 2.400 0.281 - 2TET C27 50 1.784 2.485 0.277 - 2TET C28 51 1.913 2.448 0.213 - 2TET C29 52 1.978 2.511 0.111 - 2TET C30 53 2.099 2.454 0.068 - 2TET C31 54 2.163 2.340 0.121 - 2TET O4 55 2.278 2.298 0.055 - 2TET C32 56 2.363 2.206 0.125 - 2TET C33 57 2.099 2.287 0.237 - 2TET C34 58 1.975 2.337 0.277 - 2TET C35 59 1.914 2.613 0.027 - 2TET C36 60 1.984 2.732 0.002 - 2TET C37 61 1.933 2.832 -0.085 - 2TET C38 62 1.802 2.815 -0.131 - 2TET C39 63 1.729 2.700 -0.115 - 2TET C40 64 1.781 2.605 -0.024 - 2TET C41 65 1.590 2.680 -0.167 - 2TET N2 66 1.569 2.726 -0.302 - 2TET C42 67 1.482 2.755 -0.083 - 2TET C43 68 1.781 2.618 0.321 - 2TET C44 69 1.666 2.664 0.375 - 2TET H20 70 1.470 2.382 0.328 - 2TET H21 71 1.687 2.298 0.249 - 2TET H22 72 2.142 2.497 -0.022 - 2TET H23 73 2.441 2.177 0.054 - 2TET H24 74 2.299 2.122 0.152 - 2TET H25 75 2.407 2.263 0.208 - 2TET H26 76 2.149 2.203 0.285 - 2TET H27 77 1.930 2.282 0.359 - 2TET H28 78 2.086 2.747 0.036 - 2TET H29 79 1.983 2.923 -0.117 - 2TET H30 80 1.752 2.886 -0.195 - 2TET H31 81 1.716 2.521 0.003 - 2TET H32 82 1.560 2.574 -0.164 - 2TET H33 83 1.559 2.826 -0.316 - 2TET H34 84 1.493 2.728 0.023 - 2TET H35 85 1.380 2.727 -0.110 - 2TET H36 86 1.496 2.863 -0.085 - 2TET H37 87 1.866 2.685 0.322 - 2TET H38 88 1.672 2.768 0.406 - 3TET C45 89 1.576 2.645 -0.410 - 3TET O5 90 1.601 2.527 -0.384 - 3TET C46 91 1.544 2.687 -0.554 - 3TET C47 92 1.502 2.820 -0.576 - 3TET C48 93 1.466 2.860 -0.704 - 3TET C49 94 1.457 2.775 -0.810 - 3TET C50 95 1.400 2.818 -0.937 - 3TET C51 96 1.433 2.943 -0.997 - 3TET C52 97 1.358 2.983 -1.112 - 3TET C53 98 1.252 2.904 -1.162 - 3TET O6 99 1.181 2.956 -1.269 - 3TET C54 100 1.076 2.880 -1.331 - 3TET C55 101 1.215 2.784 -1.101 - 3TET C56 102 1.293 2.745 -0.990 - 3TET C57 103 1.546 3.023 -0.954 - 3TET C58 104 1.670 2.964 -0.925 - 3TET C59 105 1.780 3.041 -0.887 - 3TET C60 106 1.763 3.177 -0.873 - 3TET C61 107 1.646 3.241 -0.899 - 3TET C62 108 1.536 3.163 -0.939 - 3TET C63 109 1.634 3.389 -0.880 - 3TET N3 110 1.514 3.424 -0.809 - 3TET C64 111 1.643 3.457 -1.014 - 3TET C65 112 1.499 2.646 -0.788 - 3TET C66 113 1.539 2.601 -0.665 - 3TET H39 114 1.506 2.893 -0.497 - 3TET H40 115 1.432 2.963 -0.720 - 3TET H41 116 1.383 3.062 -1.181 - 3TET H42 117 1.109 2.778 -1.354 - 3TET H43 118 1.042 2.931 -1.422 - 3TET H44 119 0.989 2.874 -1.264 - 3TET H45 120 1.128 2.728 -1.130 - 3TET H46 121 1.265 2.661 -0.926 - 3TET H47 122 1.677 2.856 -0.926 - 3TET H48 123 1.879 2.999 -0.869 - 3TET H49 124 1.845 3.242 -0.843 - 3TET H50 125 1.440 3.207 -0.962 - 3TET H51 126 1.716 3.424 -0.816 - 3TET H52 127 1.427 3.387 -0.850 - 3TET H53 128 1.745 3.461 -1.053 - 3TET H54 129 1.622 3.565 -1.005 - 3TET H55 130 1.579 3.420 -1.093 - 3TET H56 131 1.509 2.575 -0.869 - 3TET H57 132 1.571 2.499 -0.647 - 4TET C67 133 1.498 3.478 -0.685 - 4TET O7 134 1.598 3.518 -0.627 - 4TET C68 135 1.368 3.471 -0.611 - 4TET C69 136 1.359 3.497 -0.470 - 4TET C70 137 1.238 3.499 -0.398 - 4TET C71 138 1.115 3.481 -0.470 - 4TET C72 139 0.988 3.491 -0.399 - 4TET C73 140 0.967 3.442 -0.268 - 4TET C74 141 0.844 3.465 -0.206 - 4TET C75 142 0.744 3.533 -0.276 - 4TET O8 143 0.619 3.530 -0.225 - 4TET C76 144 0.562 3.642 -0.162 - 4TET C77 145 0.769 3.597 -0.396 - 4TET C78 146 0.892 3.569 -0.462 - 4TET C79 147 1.057 3.344 -0.208 - 4TET C80 148 1.093 3.352 -0.075 - 4TET C81 149 1.187 3.267 -0.010 - 4TET C82 150 1.251 3.172 -0.099 - 4TET C83 151 1.216 3.156 -0.234 - 4TET C84 152 1.111 3.237 -0.282 - 4TET C85 153 1.290 3.054 -0.320 - 4TET N4 154 1.392 3.127 -0.396 - 4TET C86 155 1.195 3.001 -0.429 - 4TET C87 156 1.121 3.456 -0.608 - 4TET C88 157 1.241 3.447 -0.679 - 4TET H58 158 1.454 3.514 -0.419 - 4TET H59 159 1.250 3.526 -0.294 - 4TET H60 160 0.818 3.415 -0.113 - 4TET H61 161 0.595 3.732 -0.215 - 4TET H62 162 0.597 3.650 -0.058 - 4TET H63 163 0.453 3.645 -0.169 - 4TET H64 164 0.692 3.652 -0.451 - 4TET H65 165 0.918 3.618 -0.555 - 4TET H66 166 1.051 3.433 -0.016 - 4TET H67 167 1.216 3.277 0.094 - 4TET H68 168 1.335 3.118 -0.060 - 4TET H69 169 1.060 3.218 -0.375 - 4TET H70 170 1.328 2.970 -0.262 - 4TET H71 171 1.366 3.216 -0.437 - 4TET H72 172 1.184 3.077 -0.507 - 4TET H73 173 1.100 2.992 -0.375 - 4TET H74 174 1.227 2.903 -0.464 - 4TET H75 175 1.030 3.442 -0.665 - 4TET H76 176 1.228 3.422 -0.784 - 5CAP C89 177 1.619 3.128 0.039 - 5CAP O9 178 1.557 3.173 0.158 - 5CAP H77 179 1.609 3.020 0.020 - 5CAP H78 180 1.726 3.153 0.034 - 5CAP H79 181 1.566 3.176 -0.043 - 6CAP C90 182 1.804 3.318 -0.475 - 6CAP C91 183 1.756 3.196 -0.403 - 6CAP C92 184 1.806 3.196 -0.262 - 6CAP C93 185 1.808 3.070 -0.476 - 6CAP O10 186 1.607 3.214 -0.416 - 6CAP C94 187 1.527 3.117 -0.359 - 6CAP O11 188 1.562 3.028 -0.281 - 6CAP H80 189 1.914 3.322 -0.469 - 6CAP H81 190 1.768 3.411 -0.429 - 6CAP H82 191 1.776 3.313 -0.581 - 6CAP H83 192 1.791 3.098 -0.215 - 6CAP H84 193 1.761 3.277 -0.203 - 6CAP H85 194 1.914 3.206 -0.259 - 6CAP H86 195 1.914 3.081 -0.499 - 6CAP H87 196 1.789 2.975 -0.425 - 6CAP H88 197 1.756 3.066 -0.573 - 4.33352 4.33352 4.33352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62000.0 - 197 - 1TET C1 1 1.446 2.453 0.192 - 1TET O1 2 1.373 2.479 0.097 - 1TET C2 3 1.372 2.405 0.309 - 1TET C3 4 1.438 2.379 0.431 - 1TET C4 5 1.369 2.308 0.533 - 1TET C5 6 1.226 2.291 0.524 - 1TET C6 7 1.156 2.229 0.637 - 1TET C7 8 1.029 2.268 0.680 - 1TET C8 9 0.978 2.198 0.792 - 1TET C9 10 1.040 2.087 0.857 - 1TET O2 11 0.979 2.025 0.961 - 1TET C10 12 1.048 1.911 1.011 - 1TET C11 13 1.165 2.051 0.802 - 1TET C12 14 1.225 2.126 0.706 - 1TET C13 15 0.965 2.393 0.638 - 1TET C14 16 0.827 2.391 0.608 - 1TET C15 17 0.753 2.509 0.581 - 1TET C16 18 0.819 2.627 0.601 - 1TET C17 19 0.959 2.635 0.637 - 1TET C18 20 1.028 2.514 0.647 - 1TET C19 21 1.031 2.773 0.653 - 1TET N1 22 1.171 2.767 0.610 - 1TET C20 23 1.019 2.819 0.798 - 1TET C21 24 1.164 2.326 0.404 - 1TET C22 25 1.234 2.381 0.299 - 1TET H1 26 1.546 2.383 0.426 - 1TET H2 27 1.411 2.280 0.627 - 1TET H3 28 0.882 2.228 0.833 - 1TET H4 29 1.089 1.848 0.932 - 1TET H5 30 0.973 1.855 1.069 - 1TET H6 31 1.133 1.941 1.072 - 1TET H7 32 1.222 1.971 0.847 - 1TET H8 33 1.324 2.098 0.672 - 1TET H9 34 0.779 2.294 0.603 - 1TET H10 35 0.647 2.508 0.557 - 1TET H11 36 0.770 2.722 0.584 - 1TET H12 37 1.135 2.513 0.673 - 1TET H13 38 0.970 2.841 0.593 - 1TET H14 39 1.239 2.724 0.673 - 1TET H15 40 1.086 2.761 0.861 - 1TET H16 41 0.917 2.802 0.833 - 1TET H17 42 1.046 2.923 0.816 - 1TET H18 43 1.057 2.306 0.391 - 1TET H19 44 1.182 2.398 0.206 - 2TET C23 45 1.219 2.807 0.489 - 2TET O3 46 1.139 2.858 0.420 - 2TET C24 47 1.363 2.794 0.455 - 2TET C25 48 1.408 2.847 0.332 - 2TET C26 49 1.549 2.848 0.307 - 2TET C27 50 1.641 2.794 0.400 - 2TET C28 51 1.774 2.775 0.360 - 2TET C29 52 1.863 2.876 0.321 - 2TET C30 53 1.997 2.842 0.298 - 2TET C31 54 2.045 2.711 0.304 - 2TET O4 55 2.176 2.670 0.281 - 2TET C32 56 2.263 2.761 0.215 - 2TET C33 57 1.956 2.611 0.344 - 2TET C34 58 1.824 2.641 0.374 - 2TET C35 59 1.824 3.016 0.316 - 2TET C36 60 1.779 3.084 0.432 - 2TET C37 61 1.748 3.221 0.425 - 2TET C38 62 1.771 3.287 0.302 - 2TET C39 63 1.829 3.222 0.193 - 2TET C40 64 1.845 3.084 0.198 - 2TET C41 65 1.838 3.297 0.062 - 2TET N2 66 1.725 3.265 -0.014 - 2TET C42 67 1.956 3.246 -0.026 - 2TET C43 68 1.590 2.738 0.519 - 2TET C44 69 1.454 2.739 0.549 - 2TET H20 70 1.328 2.884 0.268 - 2TET H21 71 1.583 2.895 0.213 - 2TET H22 72 2.063 2.922 0.269 - 2TET H23 73 2.306 2.827 0.291 - 2TET H24 74 2.204 2.817 0.141 - 2TET H25 75 2.340 2.703 0.164 - 2TET H26 76 1.990 2.508 0.356 - 2TET H27 77 1.759 2.564 0.413 - 2TET H28 78 1.771 3.030 0.526 - 2TET H29 79 1.702 3.273 0.507 - 2TET H30 80 1.753 3.394 0.294 - 2TET H31 81 1.879 3.025 0.113 - 2TET H32 82 1.849 3.401 0.095 - 2TET H33 83 1.666 3.191 0.024 - 2TET H34 84 1.932 3.147 -0.065 - 2TET H35 85 2.048 3.225 0.030 - 2TET H36 86 1.979 3.311 -0.109 - 2TET H37 87 1.655 2.677 0.581 - 2TET H38 88 1.423 2.690 0.641 - 3TET C45 89 1.665 3.360 -0.105 - 3TET O5 90 1.723 3.463 -0.117 - 3TET C46 91 1.534 3.343 -0.159 - 3TET C47 92 1.498 3.435 -0.258 - 3TET C48 93 1.378 3.432 -0.326 - 3TET C49 94 1.287 3.330 -0.291 - 3TET C50 95 1.150 3.325 -0.355 - 3TET C51 96 1.093 3.206 -0.406 - 3TET C52 97 0.970 3.216 -0.470 - 3TET C53 98 0.896 3.339 -0.474 - 3TET O6 99 0.780 3.351 -0.537 - 3TET C54 100 0.665 3.286 -0.467 - 3TET C55 101 0.955 3.453 -0.418 - 3TET C56 102 1.079 3.443 -0.360 - 3TET C57 103 1.161 3.072 -0.418 - 3TET C58 104 1.091 2.954 -0.384 - 3TET C59 105 1.150 2.834 -0.389 - 3TET C60 106 1.272 2.817 -0.452 - 3TET C61 107 1.354 2.929 -0.484 - 3TET C62 108 1.290 3.060 -0.461 - 3TET C63 109 1.486 2.914 -0.548 - 3TET N3 110 1.550 3.041 -0.574 - 3TET C64 111 1.485 2.835 -0.679 - 3TET C65 112 1.319 3.241 -0.186 - 3TET C66 113 1.440 3.247 -0.118 - 3TET H39 114 1.567 3.514 -0.290 - 3TET H40 115 1.341 3.499 -0.401 - 3TET H41 116 0.932 3.132 -0.525 - 3TET H42 117 0.589 3.360 -0.441 - 3TET H43 118 0.697 3.247 -0.369 - 3TET H44 119 0.622 3.205 -0.525 - 3TET H45 120 0.894 3.543 -0.417 - 3TET H46 121 1.122 3.534 -0.318 - 3TET H47 122 0.988 2.971 -0.357 - 3TET H48 123 1.096 2.743 -0.363 - 3TET H49 124 1.309 2.716 -0.462 - 3TET H50 125 1.339 3.153 -0.490 - 3TET H51 126 1.547 2.859 -0.476 - 3TET H52 127 1.534 3.084 -0.666 - 3TET H53 128 1.422 2.746 -0.668 - 3TET H54 129 1.589 2.810 -0.703 - 3TET H55 130 1.440 2.893 -0.761 - 3TET H56 131 1.245 3.169 -0.149 - 3TET H57 132 1.461 3.175 -0.040 - 4TET C67 133 1.641 3.102 -0.488 - 4TET O7 134 1.668 3.035 -0.390 - 4TET C68 135 1.670 3.244 -0.497 - 4TET C69 136 1.784 3.296 -0.427 - 4TET C70 137 1.808 3.434 -0.432 - 4TET C71 138 1.730 3.522 -0.516 - 4TET C72 139 1.769 3.667 -0.528 - 4TET C73 140 1.761 3.734 -0.658 - 4TET C74 141 1.790 3.868 -0.660 - 4TET C75 142 1.831 3.942 -0.545 - 4TET O8 143 1.885 4.066 -0.546 - 4TET C76 144 1.897 4.133 -0.672 - 4TET C77 145 1.839 3.874 -0.422 - 4TET C78 146 1.807 3.738 -0.411 - 4TET C79 147 1.730 3.667 -0.782 - 4TET C80 148 1.631 3.718 -0.870 - 4TET C81 149 1.594 3.659 -0.986 - 4TET C82 150 1.667 3.551 -1.035 - 4TET C83 151 1.769 3.494 -0.954 - 4TET C84 152 1.793 3.550 -0.827 - 4TET C85 153 1.833 3.367 -1.001 - 4TET N4 154 1.778 3.261 -0.914 - 4TET C86 155 1.974 3.370 -0.991 - 4TET C87 156 1.615 3.472 -0.579 - 4TET C88 157 1.585 3.334 -0.567 - 4TET H58 158 1.843 3.239 -0.356 - 4TET H59 159 1.889 3.488 -0.384 - 4TET H60 160 1.789 3.917 -0.756 - 4TET H61 161 1.933 4.069 -0.754 - 4TET H62 162 1.976 4.207 -0.665 - 4TET H63 163 1.802 4.179 -0.699 - 4TET H64 164 1.863 3.936 -0.336 - 4TET H65 165 1.800 3.694 -0.312 - 4TET H66 166 1.571 3.794 -0.822 - 4TET H67 167 1.503 3.695 -1.033 - 4TET H68 168 1.642 3.515 -1.135 - 4TET H69 169 1.875 3.515 -0.765 - 4TET H70 170 1.809 3.335 -1.103 - 4TET H71 171 1.840 3.211 -0.851 - 4TET H72 172 2.016 3.273 -1.021 - 4TET H73 173 2.009 3.404 -0.893 - 4TET H74 174 2.013 3.439 -1.066 - 4TET H75 175 1.552 3.540 -0.635 - 4TET H76 176 1.500 3.302 -0.625 - 5CAP C89 177 1.644 2.555 0.099 - 5CAP O9 178 1.580 2.480 0.202 - 5CAP H77 179 1.741 2.595 0.129 - 5CAP H78 180 1.577 2.637 0.071 - 5CAP H79 181 1.662 2.492 0.011 - 6CAP C90 182 1.389 3.297 -1.170 - 6CAP C91 183 1.436 3.233 -1.042 - 6CAP C92 184 1.396 3.084 -1.041 - 6CAP C93 185 1.362 3.303 -0.931 - 6CAP O10 186 1.583 3.254 -1.028 - 6CAP C94 187 1.649 3.209 -0.921 - 6CAP O11 188 1.610 3.130 -0.839 - 6CAP H80 189 1.281 3.286 -1.182 - 6CAP H81 190 1.443 3.258 -1.256 - 6CAP H82 191 1.425 3.401 -1.167 - 6CAP H83 192 1.415 3.033 -0.945 - 6CAP H84 193 1.453 3.035 -1.119 - 6CAP H85 194 1.292 3.061 -1.065 - 6CAP H86 195 1.263 3.341 -0.961 - 6CAP H87 196 1.355 3.246 -0.838 - 6CAP H88 197 1.420 3.394 -0.910 - 4.34746 4.34746 4.34746 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72000.0 - 197 - 1TET C1 1 1.807 3.184 1.099 - 1TET O1 2 1.901 3.115 1.132 - 1TET C2 3 1.687 3.124 1.038 - 1TET C3 4 1.579 3.205 0.998 - 1TET C4 5 1.464 3.148 0.930 - 1TET C5 6 1.465 3.008 0.900 - 1TET C6 7 1.349 2.943 0.840 - 1TET C7 8 1.297 2.983 0.714 - 1TET C8 9 1.185 2.919 0.668 - 1TET C9 10 1.116 2.831 0.745 - 1TET O2 11 0.995 2.785 0.693 - 1TET C10 12 0.906 2.704 0.778 - 1TET C11 13 1.160 2.800 0.873 - 1TET C12 14 1.282 2.847 0.921 - 1TET C13 15 1.358 3.084 0.629 - 1TET C14 16 1.287 3.197 0.576 - 1TET C15 17 1.349 3.297 0.498 - 1TET C16 18 1.482 3.281 0.471 - 1TET C17 19 1.558 3.180 0.524 - 1TET C18 20 1.501 3.084 0.603 - 1TET C19 21 1.709 3.185 0.510 - 1TET N1 22 1.752 3.060 0.447 - 1TET C20 23 1.780 3.202 0.644 - 1TET C21 24 1.576 2.931 0.937 - 1TET C22 25 1.686 2.985 1.004 - 1TET H1 26 1.583 3.309 1.027 - 1TET H2 27 1.377 3.203 0.898 - 1TET H3 28 1.142 2.948 0.572 - 1TET H4 29 0.872 2.749 0.872 - 1TET H5 30 0.946 2.606 0.802 - 1TET H6 31 0.814 2.699 0.718 - 1TET H7 32 1.103 2.731 0.935 - 1TET H8 33 1.327 2.811 1.014 - 1TET H9 34 1.180 3.202 0.596 - 1TET H10 35 1.296 3.385 0.461 - 1TET H11 36 1.524 3.367 0.419 - 1TET H12 37 1.560 3.005 0.650 - 1TET H13 38 1.736 3.269 0.445 - 1TET H14 39 1.693 2.978 0.446 - 1TET H15 40 1.884 3.231 0.637 - 1TET H16 41 1.772 3.108 0.698 - 1TET H17 42 1.735 3.281 0.706 - 1TET H18 43 1.575 2.828 0.904 - 1TET H19 44 1.764 2.915 1.028 - 2TET C23 45 1.874 3.033 0.392 - 2TET O3 46 1.943 3.129 0.356 - 2TET C24 47 1.905 2.900 0.341 - 2TET C25 48 2.008 2.890 0.247 - 2TET C26 49 2.048 2.760 0.203 - 2TET C27 50 1.983 2.642 0.244 - 2TET C28 51 2.026 2.514 0.179 - 2TET C29 52 2.047 2.496 0.037 - 2TET C30 53 2.102 2.378 -0.010 - 2TET C31 54 2.131 2.267 0.073 - 2TET O4 55 2.196 2.164 0.018 - 2TET C32 56 2.284 2.092 0.099 - 2TET C33 57 2.098 2.281 0.212 - 2TET C34 58 2.054 2.405 0.258 - 2TET C35 59 2.021 2.597 -0.070 - 2TET C36 60 2.107 2.623 -0.174 - 2TET C37 61 2.078 2.713 -0.274 - 2TET C38 62 1.960 2.794 -0.266 - 2TET C39 63 1.875 2.770 -0.160 - 2TET C40 64 1.905 2.673 -0.068 - 2TET C41 65 1.743 2.842 -0.147 - 2TET N2 66 1.664 2.845 -0.267 - 2TET C42 67 1.773 2.987 -0.107 - 2TET C43 68 1.877 2.657 0.339 - 2TET C44 69 1.841 2.780 0.389 - 2TET H20 70 2.056 2.983 0.221 - 2TET H21 71 2.140 2.744 0.147 - 2TET H22 72 2.116 2.365 -0.117 - 2TET H23 73 2.324 2.150 0.183 - 2TET H24 74 2.368 2.061 0.038 - 2TET H25 75 2.231 2.007 0.143 - 2TET H26 76 2.119 2.205 0.287 - 2TET H27 77 2.031 2.409 0.365 - 2TET H28 78 2.202 2.570 -0.176 - 2TET H29 79 2.145 2.745 -0.351 - 2TET H30 80 1.938 2.878 -0.330 - 2TET H31 81 1.837 2.656 0.016 - 2TET H32 82 1.690 2.795 -0.064 - 2TET H33 83 1.713 2.804 -0.346 - 2TET H34 84 1.681 3.041 -0.090 - 2TET H35 85 1.823 3.035 -0.192 - 2TET H36 86 1.836 3.001 -0.019 - 2TET H37 87 1.812 2.573 0.363 - 2TET H38 88 1.773 2.786 0.473 - 3TET C45 89 1.528 2.852 -0.273 - 3TET O5 90 1.474 2.885 -0.165 - 3TET C46 91 1.448 2.821 -0.387 - 3TET C47 92 1.493 2.740 -0.491 - 3TET C48 93 1.409 2.707 -0.601 - 3TET C49 94 1.281 2.761 -0.617 - 3TET C50 95 1.197 2.715 -0.724 - 3TET C51 96 1.233 2.703 -0.860 - 3TET C52 97 1.141 2.641 -0.945 - 3TET C53 98 1.017 2.596 -0.905 - 3TET O6 99 0.923 2.543 -0.984 - 3TET C54 100 0.964 2.487 -1.114 - 3TET C55 101 0.986 2.597 -0.769 - 3TET C56 102 1.076 2.657 -0.682 - 3TET C57 103 1.355 2.762 -0.915 - 3TET C58 104 1.452 2.680 -0.979 - 3TET C59 105 1.564 2.737 -1.041 - 3TET C60 106 1.586 2.872 -1.027 - 3TET C61 107 1.502 2.958 -0.959 - 3TET C62 108 1.384 2.901 -0.907 - 3TET C63 109 1.537 3.105 -0.936 - 3TET N3 110 1.476 3.150 -0.813 - 3TET C64 111 1.466 3.188 -1.047 - 3TET C65 112 1.237 2.844 -0.515 - 3TET C66 113 1.320 2.878 -0.402 - 3TET H39 114 1.593 2.698 -0.482 - 3TET H40 115 1.445 2.637 -0.676 - 3TET H41 116 1.175 2.638 -1.048 - 3TET H42 117 0.990 2.568 -1.184 - 3TET H43 118 0.889 2.421 -1.158 - 3TET H44 119 1.051 2.425 -1.093 - 3TET H45 120 0.896 2.546 -0.734 - 3TET H46 121 1.058 2.650 -0.575 - 3TET H47 122 1.427 2.574 -0.985 - 3TET H48 123 1.639 2.682 -1.097 - 3TET H49 124 1.670 2.912 -1.083 - 3TET H50 125 1.305 2.959 -0.861 - 3TET H51 126 1.644 3.124 -0.944 - 3TET H52 127 1.413 3.230 -0.823 - 3TET H53 128 1.502 3.291 -1.047 - 3TET H54 129 1.357 3.187 -1.033 - 3TET H55 130 1.499 3.145 -1.142 - 3TET H56 131 1.139 2.888 -0.525 - 3TET H57 132 1.273 2.932 -0.321 - 4TET C67 133 1.521 3.117 -0.687 - 4TET O7 134 1.630 3.062 -0.678 - 4TET C68 135 1.448 3.158 -0.567 - 4TET C69 136 1.500 3.156 -0.433 - 4TET C70 137 1.420 3.191 -0.323 - 4TET C71 138 1.293 3.236 -0.340 - 4TET C72 139 1.214 3.262 -0.218 - 4TET C73 140 1.118 3.372 -0.208 - 4TET C74 141 1.050 3.388 -0.082 - 4TET C75 142 1.064 3.295 0.026 - 4TET O8 143 0.977 3.324 0.132 - 4TET C76 144 1.015 3.269 0.259 - 4TET C77 145 1.158 3.194 0.022 - 4TET C78 146 1.222 3.175 -0.105 - 4TET C79 147 1.098 3.474 -0.317 - 4TET C80 148 0.967 3.511 -0.354 - 4TET C81 149 0.941 3.599 -0.462 - 4TET C82 150 1.051 3.650 -0.532 - 4TET C83 151 1.183 3.630 -0.489 - 4TET C84 152 1.204 3.542 -0.384 - 4TET C85 153 1.300 3.676 -0.564 - 4TET N4 154 1.340 3.560 -0.647 - 4TET C86 155 1.423 3.727 -0.482 - 4TET C87 156 1.241 3.241 -0.468 - 4TET C88 157 1.310 3.198 -0.577 - 4TET H58 158 1.604 3.127 -0.415 - 4TET H59 159 1.456 3.172 -0.222 - 4TET H60 160 0.982 3.472 -0.074 - 4TET H61 161 0.938 3.295 0.334 - 4TET H62 162 1.108 3.318 0.288 - 4TET H63 163 1.028 3.161 0.260 - 4TET H64 164 1.164 3.122 0.102 - 4TET H65 165 1.282 3.084 -0.093 - 4TET H66 166 0.877 3.467 -0.310 - 4TET H67 167 0.847 3.620 -0.512 - 4TET H68 168 1.027 3.705 -0.623 - 4TET H69 169 1.303 3.512 -0.350 - 4TET H70 170 1.282 3.764 -0.626 - 4TET H71 171 1.403 3.488 -0.614 - 4TET H72 172 1.509 3.754 -0.546 - 4TET H73 173 1.463 3.651 -0.416 - 4TET H74 174 1.382 3.809 -0.423 - 4TET H75 175 1.135 3.259 -0.485 - 4TET H76 176 1.268 3.201 -0.677 - 5CAP C89 177 1.899 3.380 1.192 - 5CAP O9 178 1.797 3.320 1.128 - 5CAP H77 179 1.869 3.472 1.241 - 5CAP H78 180 1.984 3.402 1.128 - 5CAP H79 181 1.942 3.316 1.271 - 6CAP C90 182 1.060 3.438 -0.932 - 6CAP C91 183 1.144 3.571 -0.948 - 6CAP C92 184 1.046 3.682 -0.985 - 6CAP C93 185 1.240 3.554 -1.063 - 6CAP O10 186 1.201 3.608 -0.821 - 6CAP C94 187 1.297 3.526 -0.767 - 6CAP O11 188 1.344 3.425 -0.821 - 6CAP H80 189 0.996 3.427 -0.845 - 6CAP H81 190 1.133 3.357 -0.927 - 6CAP H82 191 0.993 3.419 -1.017 - 6CAP H83 192 1.098 3.775 -1.009 - 6CAP H84 193 0.985 3.708 -0.898 - 6CAP H85 194 0.986 3.657 -1.073 - 6CAP H86 195 1.269 3.651 -1.103 - 6CAP H87 196 1.329 3.496 -1.037 - 6CAP H88 197 1.197 3.500 -1.148 - 4.33321 4.33321 4.33321 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80000.0 - 197 - 1TET C1 1 1.796 1.870 0.894 - 1TET O1 2 1.694 1.814 0.872 - 1TET C2 3 1.795 2.004 0.968 - 1TET C3 4 1.905 2.086 0.954 - 1TET C4 5 1.915 2.214 1.026 - 1TET C5 6 1.810 2.257 1.108 - 1TET C6 7 1.828 2.382 1.184 - 1TET C7 8 1.722 2.480 1.201 - 1TET C8 9 1.740 2.594 1.281 - 1TET C9 10 1.864 2.618 1.337 - 1TET O2 11 1.879 2.739 1.407 - 1TET C10 12 1.991 2.744 1.493 - 1TET C11 13 1.966 2.521 1.325 - 1TET C12 14 1.947 2.405 1.250 - 1TET C13 15 1.592 2.477 1.124 - 1TET C14 16 1.470 2.504 1.193 - 1TET C15 17 1.356 2.517 1.121 - 1TET C16 18 1.357 2.506 0.984 - 1TET C17 19 1.472 2.462 0.920 - 1TET C18 20 1.594 2.445 0.988 - 1TET C19 21 1.477 2.426 0.765 - 1TET N1 22 1.383 2.511 0.682 - 1TET C20 23 1.436 2.276 0.742 - 1TET C21 24 1.694 2.172 1.111 - 1TET C22 25 1.689 2.045 1.052 - 1TET H1 26 1.990 2.061 0.892 - 1TET H2 27 2.007 2.267 1.005 - 1TET H3 28 1.660 2.666 1.280 - 1TET H4 29 1.990 2.831 1.558 - 1TET H5 30 2.087 2.752 1.440 - 1TET H6 31 1.984 2.657 1.560 - 1TET H7 32 2.063 2.532 1.371 - 1TET H8 33 2.025 2.332 1.232 - 1TET H9 34 1.465 2.522 1.299 - 1TET H10 35 1.257 2.535 1.160 - 1TET H11 36 1.261 2.518 0.934 - 1TET H12 37 1.682 2.399 0.942 - 1TET H13 38 1.579 2.441 0.727 - 1TET H14 39 1.285 2.482 0.679 - 1TET H15 40 1.342 2.244 0.786 - 1TET H16 41 1.517 2.220 0.790 - 1TET H17 42 1.441 2.257 0.634 - 1TET H18 43 1.617 2.210 1.177 - 1TET H19 44 1.605 1.977 1.064 - 2TET C23 45 1.418 2.629 0.614 - 2TET O3 46 1.536 2.665 0.612 - 2TET C24 47 1.316 2.711 0.543 - 2TET C25 48 1.352 2.820 0.458 - 2TET C26 49 1.260 2.903 0.399 - 2TET C27 50 1.121 2.880 0.414 - 2TET C28 51 1.028 2.977 0.353 - 2TET C29 52 1.034 3.031 0.223 - 2TET C30 53 0.932 3.116 0.178 - 2TET C31 54 0.820 3.157 0.262 - 2TET O4 55 0.723 3.244 0.229 - 2TET C32 56 0.721 3.292 0.090 - 2TET C33 57 0.819 3.107 0.393 - 2TET C34 58 0.919 3.016 0.438 - 2TET C35 59 1.131 2.982 0.126 - 2TET C36 60 1.120 2.847 0.091 - 2TET C37 61 1.209 2.802 -0.007 - 2TET C38 62 1.314 2.882 -0.056 - 2TET C39 63 1.323 3.013 -0.009 - 2TET C40 64 1.229 3.063 0.076 - 2TET C41 65 1.432 3.106 -0.046 - 2TET N2 66 1.448 3.104 -0.186 - 2TET C42 67 1.564 3.068 0.032 - 2TET C43 68 1.085 2.768 0.488 - 2TET C44 69 1.179 2.679 0.548 - 2TET H20 70 1.457 2.848 0.462 - 2TET H21 71 1.284 2.993 0.344 - 2TET H22 72 0.940 3.148 0.075 - 2TET H23 73 0.630 3.347 0.067 - 2TET H24 74 0.730 3.212 0.016 - 2TET H25 75 0.805 3.359 0.070 - 2TET H26 76 0.739 3.138 0.460 - 2TET H27 77 0.918 2.992 0.543 - 2TET H28 78 1.047 2.777 0.131 - 2TET H29 79 1.203 2.697 -0.038 - 2TET H30 80 1.385 2.838 -0.125 - 2TET H31 81 1.235 3.165 0.112 - 2TET H32 82 1.398 3.207 -0.021 - 2TET H33 83 1.456 3.017 -0.236 - 2TET H34 84 1.588 2.966 0.002 - 2TET H35 85 1.546 3.077 0.138 - 2TET H36 86 1.646 3.136 0.007 - 2TET H37 87 0.981 2.746 0.508 - 2TET H38 88 1.142 2.593 0.603 - 3TET C45 89 1.415 3.207 -0.270 - 3TET O5 90 1.436 3.323 -0.230 - 3TET C46 91 1.351 3.179 -0.401 - 3TET C47 92 1.346 3.042 -0.442 - 3TET C48 93 1.275 3.004 -0.552 - 3TET C49 94 1.214 3.103 -0.635 - 3TET C50 95 1.138 3.073 -0.757 - 3TET C51 96 1.173 2.980 -0.851 - 3TET C52 97 1.080 2.945 -0.950 - 3TET C53 98 0.950 3.001 -0.958 - 3TET O6 99 0.859 2.957 -1.050 - 3TET C54 100 0.902 2.897 -1.174 - 3TET C55 101 0.926 3.107 -0.870 - 3TET C56 102 1.010 3.133 -0.767 - 3TET C57 103 1.303 2.915 -0.861 - 3TET C58 104 1.312 2.778 -0.884 - 3TET C59 105 1.436 2.719 -0.906 - 3TET C60 106 1.553 2.794 -0.905 - 3TET C61 107 1.544 2.930 -0.882 - 3TET C62 108 1.420 2.992 -0.857 - 3TET C63 109 1.675 3.010 -0.866 - 3TET N3 110 1.657 3.144 -0.824 - 3TET C64 111 1.750 3.010 -1.001 - 3TET C65 112 1.232 3.237 -0.599 - 3TET C66 113 1.295 3.276 -0.485 - 3TET H39 114 1.399 2.962 -0.388 - 3TET H40 115 1.269 2.902 -0.587 - 3TET H41 116 1.104 2.867 -1.021 - 3TET H42 117 0.977 2.959 -1.225 - 3TET H43 118 0.813 2.879 -1.233 - 3TET H44 119 0.952 2.807 -1.136 - 3TET H45 120 0.836 3.166 -0.874 - 3TET H46 121 0.982 3.212 -0.696 - 3TET H47 122 1.225 2.713 -0.886 - 3TET H48 123 1.436 2.613 -0.933 - 3TET H49 124 1.653 2.750 -0.902 - 3TET H50 125 1.408 3.099 -0.849 - 3TET H51 126 1.738 2.956 -0.796 - 3TET H52 127 1.634 3.214 -0.895 - 3TET H53 128 1.845 3.064 -0.996 - 3TET H54 129 1.688 3.064 -1.074 - 3TET H55 130 1.764 2.911 -1.045 - 3TET H56 131 1.195 3.307 -0.671 - 3TET H57 132 1.307 3.381 -0.459 - 4TET C67 133 1.656 3.180 -0.690 - 4TET O7 134 1.693 3.096 -0.611 - 4TET C68 135 1.603 3.312 -0.652 - 4TET C69 136 1.639 3.361 -0.528 - 4TET C70 137 1.605 3.491 -0.488 - 4TET C71 138 1.524 3.572 -0.572 - 4TET C72 139 1.480 3.704 -0.527 - 4TET C73 140 1.495 3.829 -0.597 - 4TET C74 141 1.454 3.947 -0.533 - 4TET C75 142 1.409 3.953 -0.397 - 4TET O8 143 1.366 4.063 -0.331 - 4TET C76 144 1.382 4.183 -0.407 - 4TET C77 145 1.404 3.831 -0.329 - 4TET C78 146 1.431 3.711 -0.393 - 4TET C79 147 1.544 3.835 -0.729 - 4TET C80 148 1.477 3.900 -0.835 - 4TET C81 149 1.524 3.894 -0.969 - 4TET C82 150 1.639 3.823 -0.999 - 4TET C83 151 1.713 3.770 -0.894 - 4TET C84 152 1.665 3.783 -0.757 - 4TET C85 153 1.848 3.689 -0.926 - 4TET N4 154 1.826 3.544 -0.915 - 4TET C86 155 1.968 3.732 -0.834 - 4TET C87 156 1.489 3.524 -0.698 - 4TET C88 157 1.530 3.400 -0.738 - 4TET H58 158 1.684 3.290 -0.460 - 4TET H59 159 1.639 3.521 -0.389 - 4TET H60 160 1.473 4.028 -0.602 - 4TET H61 161 1.324 4.190 -0.500 - 4TET H62 162 1.489 4.192 -0.428 - 4TET H63 163 1.363 4.276 -0.354 - 4TET H64 164 1.380 3.830 -0.223 - 4TET H65 165 1.425 3.622 -0.333 - 4TET H66 166 1.387 3.958 -0.817 - 4TET H67 167 1.468 3.943 -1.049 - 4TET H68 168 1.669 3.815 -1.103 - 4TET H69 169 1.729 3.748 -0.677 - 4TET H70 170 1.877 3.714 -1.028 - 4TET H71 171 1.801 3.511 -0.822 - 4TET H72 172 1.944 3.710 -0.730 - 4TET H73 173 1.995 3.835 -0.856 - 4TET H74 174 2.058 3.677 -0.865 - 4TET H75 175 1.436 3.587 -0.769 - 4TET H76 176 1.508 3.356 -0.835 - 5CAP C89 177 1.924 1.681 0.829 - 5CAP O9 178 1.921 1.816 0.877 - 5CAP H77 179 1.877 1.619 0.907 - 5CAP H78 180 2.024 1.646 0.809 - 5CAP H79 181 1.870 1.681 0.734 - 6CAP C90 182 1.590 3.414 -1.234 - 6CAP C91 183 1.737 3.440 -1.247 - 6CAP C92 184 1.756 3.522 -1.371 - 6CAP C93 185 1.803 3.305 -1.273 - 6CAP O10 186 1.793 3.514 -1.141 - 6CAP C94 187 1.783 3.469 -1.016 - 6CAP O11 188 1.743 3.356 -0.984 - 6CAP H80 189 1.567 3.346 -1.152 - 6CAP H81 190 1.550 3.368 -1.325 - 6CAP H82 191 1.525 3.501 -1.221 - 6CAP H83 192 1.728 3.624 -1.344 - 6CAP H84 193 1.697 3.488 -1.457 - 6CAP H85 194 1.862 3.521 -1.397 - 6CAP H86 195 1.791 3.236 -1.189 - 6CAP H87 196 1.745 3.250 -1.347 - 6CAP H88 197 1.908 3.316 -1.300 - 4.34024 4.34024 4.34024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92000.0 - 197 - 1TET C1 1 1.359 2.400 0.808 - 1TET O1 2 1.310 2.355 0.914 - 1TET C2 3 1.346 2.547 0.793 - 1TET C3 4 1.381 2.600 0.668 - 1TET C4 5 1.364 2.733 0.635 - 1TET C5 6 1.309 2.820 0.739 - 1TET C6 7 1.263 2.960 0.699 - 1TET C7 8 1.184 2.996 0.595 - 1TET C8 9 1.142 3.131 0.579 - 1TET C9 10 1.174 3.227 0.676 - 1TET O2 11 1.145 3.362 0.674 - 1TET C10 12 1.057 3.413 0.571 - 1TET C11 13 1.250 3.187 0.783 - 1TET C12 14 1.298 3.062 0.795 - 1TET C13 15 1.146 2.902 0.491 - 1TET C14 16 1.066 2.795 0.520 - 1TET C15 17 1.028 2.711 0.415 - 1TET C16 18 1.072 2.725 0.282 - 1TET C17 19 1.159 2.827 0.254 - 1TET C18 20 1.199 2.917 0.356 - 1TET C19 21 1.190 2.852 0.106 - 1TET N1 22 1.335 2.843 0.095 - 1TET C20 23 1.134 2.983 0.062 - 1TET C21 24 1.287 2.772 0.868 - 1TET C22 25 1.300 2.638 0.890 - 1TET H1 26 1.420 2.538 0.588 - 1TET H2 27 1.366 2.770 0.533 - 1TET H3 28 1.086 3.162 0.491 - 1TET H4 29 1.036 3.515 0.602 - 1TET H5 30 0.963 3.359 0.556 - 1TET H6 31 1.110 3.413 0.475 - 1TET H7 32 1.274 3.253 0.865 - 1TET H8 33 1.363 3.042 0.879 - 1TET H9 34 1.041 2.782 0.624 - 1TET H10 35 0.960 2.629 0.437 - 1TET H11 36 1.030 2.654 0.212 - 1TET H12 37 1.258 3.005 0.331 - 1TET H13 38 1.151 2.773 0.043 - 1TET H14 39 1.383 2.826 0.184 - 1TET H15 40 1.158 2.982 -0.045 - 1TET H16 41 1.180 3.072 0.107 - 1TET H17 42 1.027 2.988 0.080 - 1TET H18 43 1.246 2.835 0.946 - 1TET H19 44 1.274 2.605 0.990 - 2TET C23 45 1.399 2.816 -0.022 - 2TET O3 46 1.339 2.800 -0.128 - 2TET C24 47 1.544 2.810 -0.024 - 2TET C25 48 1.602 2.708 -0.106 - 2TET C26 49 1.738 2.693 -0.106 - 2TET C27 50 1.826 2.781 -0.034 - 2TET C28 51 1.974 2.768 -0.040 - 2TET C29 52 2.070 2.875 -0.036 - 2TET C30 53 2.204 2.848 -0.019 - 2TET C31 54 2.253 2.718 -0.027 - 2TET O4 55 2.390 2.690 -0.024 - 2TET C32 56 2.471 2.775 -0.107 - 2TET C33 57 2.166 2.612 -0.029 - 2TET C34 58 2.026 2.632 -0.037 - 2TET C35 59 2.029 3.021 -0.037 - 2TET C36 60 2.043 3.101 0.078 - 2TET C37 61 1.979 3.225 0.073 - 2TET C38 62 1.919 3.274 -0.045 - 2TET C39 63 1.913 3.193 -0.156 - 2TET C40 64 1.973 3.071 -0.154 - 2TET C41 65 1.844 3.244 -0.285 - 2TET N2 66 1.774 3.143 -0.355 - 2TET C42 67 1.946 3.312 -0.381 - 2TET C43 68 1.764 2.884 0.042 - 2TET C44 69 1.623 2.898 0.047 - 2TET H20 70 1.542 2.625 -0.140 - 2TET H21 71 1.781 2.611 -0.163 - 2TET H22 72 2.271 2.933 -0.011 - 2TET H23 73 2.570 2.729 -0.115 - 2TET H24 74 2.481 2.872 -0.056 - 2TET H25 75 2.433 2.788 -0.208 - 2TET H26 76 2.206 2.511 -0.029 - 2TET H27 77 1.962 2.545 -0.027 - 2TET H28 78 2.091 3.066 0.169 - 2TET H29 79 1.971 3.284 0.163 - 2TET H30 80 1.870 3.371 -0.054 - 2TET H31 81 1.973 3.013 -0.245 - 2TET H32 82 1.775 3.323 -0.254 - 2TET H33 83 1.796 3.045 -0.335 - 2TET H34 84 1.986 3.235 -0.448 - 2TET H35 85 2.024 3.370 -0.330 - 2TET H36 86 1.899 3.383 -0.448 - 2TET H37 87 1.819 2.946 0.111 - 2TET H38 88 1.578 2.969 0.114 - 3TET C45 89 1.657 3.164 -0.433 - 3TET O5 90 1.624 3.282 -0.460 - 3TET C46 91 1.589 3.050 -0.500 - 3TET C47 92 1.607 2.919 -0.450 - 3TET C48 93 1.560 2.809 -0.514 - 3TET C49 94 1.495 2.822 -0.634 - 3TET C50 95 1.478 2.702 -0.719 - 3TET C51 96 1.352 2.659 -0.766 - 3TET C52 97 1.347 2.544 -0.853 - 3TET C53 98 1.458 2.472 -0.888 - 3TET O6 99 1.441 2.375 -0.977 - 3TET C54 100 1.529 2.263 -0.964 - 3TET C55 101 1.585 2.514 -0.839 - 3TET C56 102 1.588 2.630 -0.756 - 3TET C57 103 1.223 2.720 -0.722 - 3TET C58 104 1.121 2.752 -0.816 - 3TET C59 105 1.011 2.820 -0.788 - 3TET C60 106 0.985 2.852 -0.652 - 3TET C61 107 1.083 2.823 -0.548 - 3TET C62 108 1.201 2.755 -0.583 - 3TET C63 109 1.056 2.869 -0.409 - 3TET N3 110 1.172 2.939 -0.346 - 3TET C64 111 1.038 2.740 -0.331 - 3TET C65 112 1.472 2.951 -0.684 - 3TET C66 113 1.505 3.064 -0.615 - 3TET H39 114 1.671 2.892 -0.365 - 3TET H40 115 1.586 2.711 -0.478 - 3TET H41 116 1.256 2.515 -0.903 - 3TET H42 117 1.481 2.172 -1.002 - 3TET H43 118 1.550 2.250 -0.857 - 3TET H44 119 1.622 2.284 -1.016 - 3TET H45 120 1.675 2.459 -0.863 - 3TET H46 121 1.683 2.661 -0.713 - 3TET H47 122 1.136 2.732 -0.922 - 3TET H48 123 0.942 2.857 -0.864 - 3TET H49 124 0.898 2.908 -0.618 - 3TET H50 125 1.279 2.732 -0.511 - 3TET H51 126 0.962 2.923 -0.394 - 3TET H52 127 1.222 2.888 -0.273 - 3TET H53 128 1.127 2.675 -0.338 - 3TET H54 129 0.947 2.697 -0.374 - 3TET H55 130 1.018 2.756 -0.224 - 3TET H56 131 1.425 2.957 -0.782 - 3TET H57 132 1.483 3.159 -0.663 - 4TET C67 133 1.178 3.080 -0.348 - 4TET O7 134 1.085 3.139 -0.403 - 4TET C68 135 1.274 3.156 -0.261 - 4TET C69 136 1.395 3.098 -0.215 - 4TET C70 137 1.481 3.169 -0.128 - 4TET C71 138 1.449 3.299 -0.084 - 4TET C72 139 1.535 3.368 0.010 - 4TET C73 140 1.551 3.508 0.014 - 4TET C74 141 1.627 3.568 0.115 - 4TET C75 142 1.690 3.489 0.213 - 4TET O8 143 1.772 3.545 0.305 - 4TET C76 144 1.730 3.669 0.359 - 4TET C77 145 1.676 3.352 0.211 - 4TET C78 146 1.596 3.289 0.112 - 4TET C79 147 1.502 3.600 -0.095 - 4TET C80 148 1.431 3.718 -0.061 - 4TET C81 149 1.385 3.805 -0.163 - 4TET C82 150 1.407 3.775 -0.298 - 4TET C83 151 1.474 3.656 -0.336 - 4TET C84 152 1.519 3.568 -0.234 - 4TET C85 153 1.482 3.616 -0.485 - 4TET N4 154 1.407 3.496 -0.507 - 4TET C86 155 1.631 3.597 -0.527 - 4TET C87 156 1.325 3.353 -0.126 - 4TET C88 157 1.242 3.286 -0.215 - 4TET H58 158 1.429 3.003 -0.254 - 4TET H59 159 1.576 3.127 -0.099 - 4TET H60 160 1.644 3.675 0.106 - 4TET H61 161 1.762 3.752 0.294 - 4TET H62 162 1.775 3.690 0.455 - 4TET H63 163 1.622 3.671 0.377 - 4TET H64 164 1.721 3.292 0.290 - 4TET H65 165 1.591 3.181 0.116 - 4TET H66 166 1.421 3.744 0.044 - 4TET H67 167 1.319 3.887 -0.138 - 4TET H68 168 1.359 3.836 -0.375 - 4TET H69 169 1.561 3.475 -0.271 - 4TET H70 170 1.444 3.701 -0.544 - 4TET H71 171 1.457 3.408 -0.491 - 4TET H72 172 1.685 3.692 -0.536 - 4TET H73 173 1.637 3.548 -0.624 - 4TET H74 174 1.682 3.532 -0.455 - 4TET H75 175 1.294 3.455 -0.107 - 4TET H76 176 1.146 3.330 -0.238 - 5CAP C89 177 1.394 2.182 0.736 - 5CAP O9 178 1.415 2.320 0.708 - 5CAP H77 179 1.445 2.159 0.830 - 5CAP H78 180 1.432 2.130 0.647 - 5CAP H79 181 1.289 2.148 0.742 - 6CAP C90 182 1.253 3.395 -0.904 - 6CAP C91 183 1.223 3.325 -0.767 - 6CAP C92 184 1.237 3.170 -0.787 - 6CAP C93 185 1.081 3.357 -0.717 - 6CAP O10 186 1.325 3.363 -0.675 - 6CAP C94 187 1.327 3.487 -0.618 - 6CAP O11 188 1.260 3.582 -0.644 - 6CAP H80 189 1.170 3.363 -0.967 - 6CAP H81 190 1.350 3.360 -0.941 - 6CAP H82 191 1.264 3.503 -0.894 - 6CAP H83 192 1.152 3.124 -0.839 - 6CAP H84 193 1.236 3.111 -0.695 - 6CAP H85 194 1.333 3.150 -0.838 - 6CAP H86 195 1.005 3.305 -0.776 - 6CAP H87 196 1.058 3.321 -0.616 - 6CAP H88 197 1.057 3.463 -0.718 - 4.34433 4.34433 4.34433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98000.0 - 197 - 1TET C1 1 1.649 3.341 1.058 - 1TET O1 2 1.586 3.430 1.009 - 1TET C2 3 1.586 3.206 1.057 - 1TET C3 4 1.450 3.186 1.038 - 1TET C4 5 1.389 3.061 1.046 - 1TET C5 6 1.467 2.944 1.057 - 1TET C6 7 1.405 2.813 1.070 - 1TET C7 8 1.324 2.763 0.967 - 1TET C8 9 1.249 2.646 0.991 - 1TET C9 10 1.258 2.570 1.103 - 1TET O2 11 1.167 2.469 1.119 - 1TET C10 12 1.209 2.350 1.180 - 1TET C11 13 1.341 2.608 1.206 - 1TET C12 14 1.408 2.737 1.187 - 1TET C13 15 1.312 2.828 0.837 - 1TET C14 16 1.183 2.849 0.785 - 1TET C15 17 1.159 2.931 0.675 - 1TET C16 18 1.267 2.983 0.611 - 1TET C17 19 1.398 2.959 0.654 - 1TET C18 20 1.421 2.880 0.769 - 1TET C19 21 1.510 3.020 0.581 - 1TET N1 22 1.585 2.902 0.526 - 1TET C20 23 1.590 3.100 0.677 - 1TET C21 24 1.600 2.962 1.085 - 1TET C22 25 1.662 3.088 1.085 - 1TET H1 26 1.388 3.274 1.021 - 1TET H2 27 1.281 3.051 1.032 - 1TET H3 28 1.192 2.608 0.906 - 1TET H4 29 1.233 2.361 1.287 - 1TET H5 30 1.299 2.317 1.127 - 1TET H6 31 1.136 2.269 1.168 - 1TET H7 32 1.344 2.556 1.301 - 1TET H8 33 1.478 2.774 1.262 - 1TET H9 34 1.101 2.801 0.838 - 1TET H10 35 1.058 2.949 0.638 - 1TET H11 36 1.253 3.051 0.528 - 1TET H12 37 1.524 2.863 0.800 - 1TET H13 38 1.471 3.086 0.504 - 1TET H14 39 1.536 2.812 0.532 - 1TET H15 40 1.524 3.167 0.734 - 1TET H16 41 1.662 3.160 0.621 - 1TET H17 42 1.649 3.039 0.746 - 1TET H18 43 1.664 2.881 1.119 - 1TET H19 44 1.767 3.089 1.109 - 2TET C23 45 1.662 2.922 0.415 - 2TET O3 46 1.689 3.035 0.376 - 2TET C24 47 1.713 2.808 0.337 - 2TET C25 48 1.831 2.826 0.260 - 2TET C26 49 1.887 2.728 0.186 - 2TET C27 50 1.823 2.602 0.180 - 2TET C28 51 1.880 2.489 0.105 - 2TET C29 52 1.919 2.504 -0.038 - 2TET C30 53 1.988 2.400 -0.106 - 2TET C31 54 2.019 2.280 -0.041 - 2TET O4 55 2.073 2.179 -0.118 - 2TET C32 56 2.111 2.052 -0.063 - 2TET C33 57 1.989 2.270 0.092 - 2TET C34 58 1.922 2.366 0.162 - 2TET C35 59 1.883 2.623 -0.116 - 2TET C36 60 1.979 2.680 -0.199 - 2TET C37 61 1.959 2.799 -0.254 - 2TET C38 62 1.839 2.868 -0.240 - 2TET C39 63 1.739 2.808 -0.172 - 2TET C40 64 1.764 2.692 -0.099 - 2TET C41 65 1.602 2.873 -0.155 - 2TET N2 66 1.538 2.911 -0.276 - 2TET C42 67 1.621 2.995 -0.067 - 2TET C43 68 1.712 2.578 0.262 - 2TET C44 69 1.657 2.681 0.339 - 2TET H20 70 1.886 2.919 0.269 - 2TET H21 71 1.983 2.746 0.138 - 2TET H22 72 2.012 2.410 -0.211 - 2TET H23 73 2.161 1.990 -0.139 - 2TET H24 74 2.036 1.997 -0.008 - 2TET H25 75 2.193 2.078 0.005 - 2TET H26 76 2.017 2.183 0.151 - 2TET H27 77 1.896 2.353 0.267 - 2TET H28 78 2.076 2.634 -0.214 - 2TET H29 79 2.035 2.851 -0.311 - 2TET H30 80 1.824 2.962 -0.293 - 2TET H31 81 1.688 2.647 -0.034 - 2TET H32 82 1.537 2.801 -0.103 - 2TET H33 83 1.590 2.923 -0.363 - 2TET H34 84 1.713 3.046 -0.093 - 2TET H35 85 1.627 2.957 0.036 - 2TET H36 86 1.533 3.058 -0.073 - 2TET H37 87 1.666 2.481 0.270 - 2TET H38 88 1.571 2.651 0.399 - 3TET C45 89 1.399 2.915 -0.290 - 3TET O5 90 1.331 2.933 -0.189 - 3TET C46 91 1.326 2.883 -0.418 - 3TET C47 92 1.395 2.798 -0.510 - 3TET C48 93 1.334 2.771 -0.640 - 3TET C49 94 1.214 2.826 -0.680 - 3TET C50 95 1.152 2.789 -0.803 - 3TET C51 96 1.228 2.762 -0.927 - 3TET C52 97 1.160 2.728 -1.045 - 3TET C53 98 1.019 2.721 -1.049 - 3TET O6 99 0.938 2.704 -1.160 - 3TET C54 100 0.999 2.679 -1.289 - 3TET C55 101 0.950 2.741 -0.936 - 3TET C56 102 1.013 2.773 -0.818 - 3TET C57 103 1.376 2.781 -0.937 - 3TET C58 104 1.463 2.683 -0.977 - 3TET C59 105 1.600 2.691 -0.980 - 3TET C60 106 1.653 2.813 -0.932 - 3TET C61 107 1.571 2.919 -0.889 - 3TET C62 108 1.430 2.902 -0.888 - 3TET C63 109 1.634 3.047 -0.845 - 3TET N3 110 1.559 3.112 -0.740 - 3TET C64 111 1.650 3.134 -0.962 - 3TET C65 112 1.146 2.906 -0.585 - 3TET C66 113 1.201 2.940 -0.457 - 3TET H39 114 1.488 2.755 -0.473 - 3TET H40 115 1.385 2.695 -0.697 - 3TET H41 116 1.218 2.710 -1.134 - 3TET H42 117 1.034 2.576 -1.301 - 3TET H43 118 1.082 2.749 -1.300 - 3TET H44 119 0.926 2.703 -1.368 - 3TET H45 120 0.843 2.722 -0.940 - 3TET H46 121 0.947 2.790 -0.734 - 3TET H47 122 1.408 2.599 -1.018 - 3TET H48 123 1.657 2.603 -1.007 - 3TET H49 124 1.761 2.816 -0.929 - 3TET H50 125 1.364 2.985 -0.863 - 3TET H51 126 1.733 3.029 -0.801 - 3TET H52 127 1.483 3.173 -0.770 - 3TET H53 128 1.554 3.158 -1.009 - 3TET H54 129 1.711 3.089 -1.040 - 3TET H55 130 1.705 3.225 -0.937 - 3TET H56 131 1.048 2.943 -0.613 - 3TET H57 132 1.149 2.997 -0.382 - 4TET C67 133 1.590 3.107 -0.607 - 4TET O7 134 1.672 3.023 -0.564 - 4TET C68 135 1.518 3.193 -0.514 - 4TET C69 136 1.580 3.242 -0.401 - 4TET C70 137 1.510 3.328 -0.312 - 4TET C71 138 1.372 3.347 -0.320 - 4TET C72 139 1.301 3.423 -0.224 - 4TET C73 140 1.203 3.521 -0.243 - 4TET C74 141 1.134 3.574 -0.137 - 4TET C75 142 1.173 3.544 -0.005 - 4TET O8 143 1.114 3.604 0.101 - 4TET C76 144 1.197 3.630 0.218 - 4TET C77 145 1.263 3.441 0.015 - 4TET C78 146 1.325 3.383 -0.095 - 4TET C79 147 1.178 3.567 -0.384 - 4TET C80 148 1.050 3.583 -0.426 - 4TET C81 149 1.026 3.630 -0.554 - 4TET C82 150 1.134 3.669 -0.637 - 4TET C83 151 1.263 3.655 -0.599 - 4TET C84 152 1.284 3.608 -0.471 - 4TET C85 153 1.376 3.685 -0.698 - 4TET N4 154 1.424 3.550 -0.717 - 4TET C86 155 1.478 3.776 -0.646 - 4TET C87 156 1.305 3.286 -0.430 - 4TET C88 157 1.377 3.214 -0.522 - 4TET H58 158 1.685 3.225 -0.382 - 4TET H59 159 1.565 3.370 -0.228 - 4TET H60 160 1.050 3.639 -0.154 - 4TET H61 161 1.303 3.639 0.191 - 4TET H62 162 1.187 3.556 0.298 - 4TET H63 163 1.168 3.726 0.258 - 4TET H64 164 1.293 3.418 0.116 - 4TET H65 165 1.397 3.303 -0.075 - 4TET H66 166 0.965 3.559 -0.362 - 4TET H67 167 0.923 3.643 -0.587 - 4TET H68 168 1.108 3.704 -0.736 - 4TET H69 169 1.386 3.605 -0.435 - 4TET H70 170 1.333 3.731 -0.787 - 4TET H71 171 1.415 3.480 -0.642 - 4TET H72 172 1.554 3.799 -0.723 - 4TET H73 173 1.534 3.738 -0.560 - 4TET H74 174 1.432 3.872 -0.618 - 4TET H75 175 1.197 3.293 -0.441 - 4TET H76 176 1.323 3.165 -0.601 - 5CAP C89 177 1.845 3.473 1.089 - 5CAP O9 178 1.772 3.350 1.105 - 5CAP H77 179 1.801 3.553 1.149 - 5CAP H78 180 1.847 3.502 0.983 - 5CAP H79 181 1.946 3.450 1.122 - 6CAP C90 182 1.496 3.456 -1.165 - 6CAP C91 183 1.414 3.560 -1.087 - 6CAP C92 184 1.264 3.512 -1.089 - 6CAP C93 185 1.422 3.699 -1.150 - 6CAP O10 186 1.449 3.581 -0.948 - 6CAP C94 187 1.433 3.493 -0.841 - 6CAP O11 188 1.418 3.374 -0.849 - 6CAP H80 189 1.602 3.475 -1.142 - 6CAP H81 190 1.469 3.460 -1.271 - 6CAP H82 191 1.469 3.357 -1.129 - 6CAP H83 192 1.226 3.511 -1.191 - 6CAP H84 193 1.203 3.584 -1.034 - 6CAP H85 194 1.248 3.413 -1.046 - 6CAP H86 195 1.383 3.698 -1.252 - 6CAP H87 196 1.363 3.765 -1.086 - 6CAP H88 197 1.525 3.735 -1.165 - 4.34425 4.34425 4.34425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102000.0 - 197 - 1TET C1 1 0.904 3.377 0.059 - 1TET O1 2 0.968 3.453 -0.010 - 1TET C2 3 0.962 3.306 0.168 - 1TET C3 4 1.083 3.342 0.230 - 1TET C4 5 1.130 3.282 0.347 - 1TET C5 6 1.056 3.180 0.406 - 1TET C6 7 1.094 3.121 0.541 - 1TET C7 8 1.226 3.079 0.580 - 1TET C8 9 1.241 3.030 0.712 - 1TET C9 10 1.144 3.026 0.800 - 1TET O2 11 1.173 2.981 0.926 - 1TET C10 12 1.074 2.900 0.993 - 1TET C11 13 1.019 3.073 0.767 - 1TET C12 14 0.989 3.117 0.639 - 1TET C13 15 1.337 3.082 0.494 - 1TET C14 16 1.470 3.122 0.545 - 1TET C15 17 1.581 3.120 0.459 - 1TET C16 18 1.566 3.073 0.336 - 1TET C17 19 1.444 3.016 0.288 - 1TET C18 20 1.326 3.030 0.362 - 1TET C19 21 1.436 2.943 0.158 - 1TET N1 22 1.530 2.835 0.146 - 1TET C20 23 1.450 3.037 0.036 - 1TET C21 24 0.937 3.144 0.347 - 1TET C22 25 0.886 3.204 0.236 - 1TET H1 26 1.148 3.414 0.180 - 1TET H2 27 1.225 3.323 0.383 - 1TET H3 28 1.335 2.979 0.734 - 1TET H4 29 1.044 2.816 0.931 - 1TET H5 30 0.983 2.954 1.019 - 1TET H6 31 1.123 2.861 1.082 - 1TET H7 32 0.937 3.071 0.839 - 1TET H8 33 0.889 3.152 0.622 - 1TET H9 34 1.487 3.160 0.645 - 1TET H10 35 1.680 3.151 0.492 - 1TET H11 36 1.645 3.060 0.265 - 1TET H12 37 1.235 2.981 0.329 - 1TET H13 38 1.336 2.900 0.150 - 1TET H14 39 1.624 2.862 0.176 - 1TET H15 40 1.556 3.064 0.025 - 1TET H16 41 1.391 3.128 0.051 - 1TET H17 42 1.414 2.991 -0.056 - 1TET H18 43 0.881 3.060 0.385 - 1TET H19 44 0.789 3.172 0.200 - 2TET C23 45 1.539 2.724 0.064 - 2TET O3 46 1.442 2.709 -0.009 - 2TET C24 47 1.661 2.644 0.058 - 2TET C25 48 1.671 2.540 -0.041 - 2TET C26 49 1.779 2.456 -0.049 - 2TET C27 50 1.894 2.480 0.035 - 2TET C28 51 2.012 2.385 0.031 - 2TET C29 52 2.143 2.436 0.022 - 2TET C30 53 2.249 2.347 0.033 - 2TET C31 54 2.231 2.221 0.054 - 2TET O4 55 2.346 2.150 0.066 - 2TET C32 56 2.327 2.014 0.114 - 2TET C33 57 2.104 2.165 0.051 - 2TET C34 58 1.996 2.250 0.038 - 2TET C35 59 2.177 2.576 0.014 - 2TET C36 60 2.267 2.627 0.106 - 2TET C37 61 2.307 2.761 0.105 - 2TET C38 62 2.243 2.851 0.025 - 2TET C39 63 2.152 2.810 -0.070 - 2TET C40 64 2.124 2.668 -0.079 - 2TET C41 65 2.089 2.909 -0.174 - 2TET N2 66 1.966 2.853 -0.239 - 2TET C42 67 2.191 2.934 -0.284 - 2TET C43 68 1.886 2.589 0.121 - 2TET C44 69 1.772 2.664 0.140 - 2TET H20 70 1.586 2.525 -0.107 - 2TET H21 71 1.778 2.371 -0.117 - 2TET H22 72 2.348 2.389 0.027 - 2TET H23 73 2.426 1.981 0.146 - 2TET H24 74 2.289 1.943 0.039 - 2TET H25 75 2.262 2.007 0.202 - 2TET H26 76 2.079 2.059 0.061 - 2TET H27 77 1.898 2.204 0.037 - 2TET H28 78 2.308 2.569 0.189 - 2TET H29 79 2.390 2.791 0.169 - 2TET H30 80 2.281 2.952 0.035 - 2TET H31 81 2.050 2.632 -0.150 - 2TET H32 82 2.069 3.004 -0.125 - 2TET H33 83 1.968 2.848 -0.341 - 2TET H34 84 2.282 2.985 -0.250 - 2TET H35 85 2.147 2.997 -0.360 - 2TET H36 86 2.210 2.840 -0.337 - 2TET H37 87 1.978 2.610 0.175 - 2TET H38 88 1.765 2.746 0.210 - 3TET C45 89 1.841 2.860 -0.184 - 3TET O5 90 1.816 2.922 -0.076 - 3TET C46 91 1.734 2.810 -0.270 - 3TET C47 92 1.603 2.864 -0.265 - 3TET C48 93 1.497 2.816 -0.346 - 3TET C49 94 1.527 2.717 -0.441 - 3TET C50 95 1.424 2.667 -0.534 - 3TET C51 96 1.444 2.644 -0.667 - 3TET C52 97 1.335 2.581 -0.738 - 3TET C53 98 1.211 2.549 -0.682 - 3TET O6 99 1.109 2.501 -0.757 - 3TET C54 100 1.063 2.590 -0.864 - 3TET C55 101 1.192 2.574 -0.550 - 3TET C56 102 1.298 2.629 -0.473 - 3TET C57 103 1.564 2.676 -0.742 - 3TET C58 104 1.618 2.589 -0.840 - 3TET C59 105 1.733 2.616 -0.905 - 3TET C60 106 1.788 2.740 -0.895 - 3TET C61 107 1.746 2.830 -0.799 - 3TET C62 108 1.632 2.800 -0.725 - 3TET C63 109 1.817 2.970 -0.800 - 3TET N3 110 1.777 3.046 -0.682 - 3TET C64 111 1.773 3.052 -0.919 - 3TET C65 112 1.654 2.649 -0.436 - 3TET C66 113 1.755 2.698 -0.350 - 3TET H39 114 1.584 2.942 -0.191 - 3TET H40 115 1.393 2.849 -0.335 - 3TET H41 116 1.349 2.565 -0.844 - 3TET H42 117 1.013 2.527 -0.938 - 3TET H43 118 1.147 2.642 -0.912 - 3TET H44 119 0.991 2.666 -0.831 - 3TET H45 120 1.102 2.537 -0.502 - 3TET H46 121 1.295 2.640 -0.365 - 3TET H47 122 1.571 2.494 -0.856 - 3TET H48 123 1.765 2.546 -0.984 - 3TET H49 124 1.873 2.761 -0.959 - 3TET H50 125 1.597 2.871 -0.650 - 3TET H51 126 1.926 2.959 -0.799 - 3TET H52 127 1.704 3.117 -0.694 - 3TET H53 128 1.664 3.067 -0.918 - 3TET H54 129 1.801 3.007 -1.015 - 3TET H55 130 1.816 3.152 -0.918 - 3TET H56 131 1.676 2.562 -0.498 - 3TET H57 132 1.849 2.644 -0.355 - 4TET C67 133 1.827 3.040 -0.550 - 4TET O7 134 1.927 2.974 -0.531 - 4TET C68 135 1.765 3.126 -0.447 - 4TET C69 136 1.834 3.181 -0.340 - 4TET C70 137 1.776 3.253 -0.232 - 4TET C71 138 1.633 3.267 -0.238 - 4TET C72 139 1.565 3.332 -0.134 - 4TET C73 140 1.447 3.414 -0.149 - 4TET C74 141 1.397 3.474 -0.031 - 4TET C75 142 1.444 3.453 0.097 - 4TET O8 143 1.384 3.522 0.196 - 4TET C76 144 1.425 3.503 0.331 - 4TET C77 145 1.558 3.369 0.112 - 4TET C78 146 1.621 3.320 -0.005 - 4TET C79 147 1.384 3.452 -0.280 - 4TET C80 148 1.466 3.488 -0.396 - 4TET C81 149 1.397 3.525 -0.512 - 4TET C82 150 1.256 3.532 -0.515 - 4TET C83 151 1.180 3.487 -0.403 - 4TET C84 152 1.246 3.457 -0.287 - 4TET C85 153 1.031 3.485 -0.416 - 4TET N4 154 0.970 3.571 -0.314 - 4TET C86 155 0.985 3.342 -0.409 - 4TET C87 156 1.560 3.207 -0.342 - 4TET C88 157 1.625 3.136 -0.446 - 4TET H58 158 1.942 3.167 -0.343 - 4TET H59 159 1.844 3.311 -0.169 - 4TET H60 160 1.314 3.539 -0.048 - 4TET H61 161 1.415 3.401 0.368 - 4TET H62 162 1.365 3.569 0.395 - 4TET H63 163 1.529 3.538 0.339 - 4TET H64 164 1.606 3.353 0.207 - 4TET H65 165 1.708 3.255 0.002 - 4TET H66 166 1.574 3.479 -0.396 - 4TET H67 167 1.451 3.546 -0.604 - 4TET H68 168 1.206 3.566 -0.606 - 4TET H69 169 1.183 3.433 -0.202 - 4TET H70 170 1.008 3.520 -0.516 - 4TET H71 171 1.006 3.558 -0.220 - 4TET H72 172 0.879 3.324 -0.431 - 4TET H73 173 1.001 3.305 -0.306 - 4TET H74 174 1.051 3.286 -0.475 - 4TET H75 175 1.452 3.209 -0.355 - 4TET H76 176 1.558 3.092 -0.519 - 5CAP C89 177 0.702 3.434 -0.055 - 5CAP O9 178 0.767 3.359 0.049 - 5CAP H77 179 0.700 3.539 -0.025 - 5CAP H78 180 0.598 3.404 -0.067 - 5CAP H79 181 0.745 3.422 -0.155 - 6CAP C90 182 0.721 3.876 -0.066 - 6CAP C91 183 0.721 3.810 -0.209 - 6CAP C92 184 0.753 3.924 -0.311 - 6CAP C93 185 0.579 3.757 -0.229 - 6CAP O10 186 0.812 3.696 -0.202 - 6CAP C94 187 0.851 3.633 -0.325 - 6CAP O11 188 0.784 3.631 -0.429 - 6CAP H80 189 0.804 3.946 -0.054 - 6CAP H81 190 0.737 3.795 0.006 - 6CAP H82 191 0.628 3.927 -0.037 - 6CAP H83 192 0.858 3.952 -0.306 - 6CAP H84 193 0.685 4.007 -0.290 - 6CAP H85 194 0.732 3.887 -0.411 - 6CAP H86 195 0.555 3.693 -0.314 - 6CAP H87 196 0.553 3.686 -0.149 - 6CAP H88 197 0.504 3.837 -0.236 - 4.32983 4.32983 4.32983 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106000.0 - 197 - 1TET C1 1 1.098 2.212 0.301 - 1TET O1 2 1.185 2.257 0.234 - 1TET C2 3 1.085 2.270 0.440 - 1TET C3 4 0.986 2.214 0.530 - 1TET C4 5 0.980 2.261 0.659 - 1TET C5 6 1.059 2.367 0.703 - 1TET C6 7 1.036 2.420 0.837 - 1TET C7 8 1.014 2.562 0.860 - 1TET C8 9 1.015 2.608 0.995 - 1TET C9 10 1.023 2.518 1.104 - 1TET O2 11 1.005 2.577 1.226 - 1TET C10 12 1.043 2.501 1.347 - 1TET C11 13 1.039 2.377 1.079 - 1TET C12 14 1.048 2.333 0.946 - 1TET C13 15 0.988 2.663 0.757 - 1TET C14 16 0.909 2.632 0.643 - 1TET C15 17 0.888 2.733 0.547 - 1TET C16 18 0.953 2.858 0.555 - 1TET C17 19 1.056 2.873 0.653 - 1TET C18 20 1.070 2.778 0.752 - 1TET C19 21 1.139 3.003 0.657 - 1TET N1 22 1.277 2.966 0.685 - 1TET C20 23 1.080 3.108 0.748 - 1TET C21 24 1.156 2.420 0.618 - 1TET C22 25 1.170 2.368 0.488 - 1TET H1 26 0.916 2.137 0.499 - 1TET H2 27 0.898 2.219 0.718 - 1TET H3 28 1.007 2.714 1.018 - 1TET H4 29 0.960 2.436 1.377 - 1TET H5 30 1.055 2.569 1.432 - 1TET H6 31 1.128 2.439 1.323 - 1TET H7 32 1.038 2.307 1.162 - 1TET H8 33 1.053 2.226 0.926 - 1TET H9 34 0.859 2.535 0.647 - 1TET H10 35 0.810 2.710 0.476 - 1TET H11 36 0.929 2.941 0.490 - 1TET H12 37 1.146 2.789 0.828 - 1TET H13 38 1.142 3.053 0.560 - 1TET H14 39 1.289 2.865 0.700 - 1TET H15 40 1.153 3.184 0.776 - 1TET H16 41 1.031 3.070 0.837 - 1TET H17 42 0.996 3.147 0.688 - 1TET H18 43 1.219 2.500 0.656 - 1TET H19 44 1.261 2.397 0.436 - 2TET C23 45 1.389 3.028 0.635 - 2TET O3 46 1.383 3.140 0.595 - 2TET C24 47 1.517 2.948 0.623 - 2TET C25 48 1.535 2.818 0.659 - 2TET C26 49 1.658 2.758 0.654 - 2TET C27 50 1.773 2.829 0.610 - 2TET C28 51 1.900 2.756 0.597 - 2TET C29 52 1.968 2.734 0.472 - 2TET C30 53 2.090 2.670 0.483 - 2TET C31 54 2.145 2.615 0.599 - 2TET O4 55 2.263 2.544 0.618 - 2TET C32 56 2.358 2.547 0.510 - 2TET C33 57 2.080 2.645 0.718 - 2TET C34 58 1.950 2.702 0.717 - 2TET C35 59 1.925 2.766 0.336 - 2TET C36 60 1.791 2.744 0.304 - 2TET C37 61 1.749 2.774 0.172 - 2TET C38 62 1.832 2.816 0.075 - 2TET C39 63 1.969 2.843 0.107 - 2TET C40 64 2.017 2.808 0.235 - 2TET C41 65 2.059 2.908 0.003 - 2TET N2 66 2.006 3.041 -0.036 - 2TET C42 67 2.082 2.825 -0.121 - 2TET C43 68 1.761 2.959 0.561 - 2TET C44 69 1.633 3.016 0.577 - 2TET H20 70 1.455 2.758 0.700 - 2TET H21 71 1.665 2.652 0.682 - 2TET H22 72 2.139 2.651 0.388 - 2TET H23 73 2.447 2.490 0.539 - 2TET H24 74 2.386 2.650 0.485 - 2TET H25 75 2.318 2.503 0.418 - 2TET H26 76 2.122 2.602 0.809 - 2TET H27 77 1.890 2.710 0.807 - 2TET H28 78 1.722 2.698 0.373 - 2TET H29 79 1.643 2.753 0.158 - 2TET H30 80 1.799 2.827 -0.027 - 2TET H31 81 2.120 2.822 0.264 - 2TET H32 82 2.154 2.920 0.054 - 2TET H33 83 1.904 3.048 -0.035 - 2TET H34 84 2.146 2.737 -0.107 - 2TET H35 85 2.125 2.888 -0.199 - 2TET H36 86 1.986 2.788 -0.157 - 2TET H37 87 1.842 3.019 0.520 - 2TET H38 88 1.620 3.119 0.548 - 3TET C45 89 2.060 3.149 -0.103 - 3TET O5 90 2.177 3.143 -0.147 - 3TET C46 91 1.984 3.276 -0.110 - 3TET C47 92 2.055 3.397 -0.118 - 3TET C48 93 1.995 3.520 -0.138 - 3TET C49 94 1.855 3.524 -0.119 - 3TET C50 95 1.794 3.650 -0.139 - 3TET C51 96 1.676 3.669 -0.214 - 3TET C52 97 1.623 3.797 -0.210 - 3TET C53 98 1.672 3.909 -0.143 - 3TET O6 99 1.610 4.032 -0.125 - 3TET C54 100 1.532 4.075 -0.233 - 3TET C55 101 1.794 3.888 -0.070 - 3TET C56 102 1.856 3.764 -0.074 - 3TET C57 103 1.609 3.571 -0.299 - 3TET C58 104 1.471 3.550 -0.290 - 3TET C59 105 1.410 3.453 -0.373 - 3TET C60 106 1.488 3.377 -0.459 - 3TET C61 107 1.628 3.398 -0.470 - 3TET C62 108 1.686 3.496 -0.390 - 3TET C63 109 1.710 3.315 -0.563 - 3TET N3 110 1.642 3.317 -0.696 - 3TET C64 111 1.721 3.171 -0.509 - 3TET C65 112 1.780 3.403 -0.097 - 3TET C66 113 1.845 3.280 -0.092 - 3TET H39 114 2.162 3.381 -0.128 - 3TET H40 115 2.056 3.610 -0.150 - 3TET H41 116 1.531 3.817 -0.264 - 3TET H42 117 1.516 4.183 -0.240 - 3TET H43 118 1.433 4.033 -0.210 - 3TET H44 119 1.570 4.036 -0.327 - 3TET H45 120 1.848 3.969 -0.021 - 3TET H46 121 1.949 3.757 -0.018 - 3TET H47 122 1.409 3.615 -0.228 - 3TET H48 123 1.303 3.437 -0.369 - 3TET H49 124 1.448 3.303 -0.528 - 3TET H50 125 1.791 3.513 -0.411 - 3TET H51 126 1.808 3.366 -0.572 - 3TET H52 127 1.544 3.343 -0.701 - 3TET H53 128 1.786 3.109 -0.571 - 3TET H54 129 1.619 3.131 -0.508 - 3TET H55 130 1.761 3.166 -0.407 - 3TET H56 131 1.671 3.406 -0.092 - 3TET H57 132 1.790 3.193 -0.058 - 4TET C67 133 1.696 3.280 -0.814 - 4TET O7 134 1.808 3.225 -0.805 - 4TET C68 135 1.629 3.312 -0.938 - 4TET C69 136 1.674 3.261 -1.060 - 4TET C70 137 1.619 3.301 -1.183 - 4TET C71 138 1.508 3.383 -1.188 - 4TET C72 139 1.449 3.418 -1.318 - 4TET C73 140 1.310 3.394 -1.354 - 4TET C74 141 1.271 3.414 -1.482 - 4TET C75 142 1.363 3.443 -1.590 - 4TET O8 143 1.342 3.458 -1.723 - 4TET C76 144 1.201 3.440 -1.762 - 4TET C77 145 1.493 3.463 -1.552 - 4TET C78 146 1.535 3.456 -1.421 - 4TET C79 147 1.213 3.330 -1.261 - 4TET C80 148 1.090 3.383 -1.237 - 4TET C81 149 1.004 3.320 -1.152 - 4TET C82 150 1.040 3.203 -1.082 - 4TET C83 151 1.175 3.154 -1.098 - 4TET C84 152 1.255 3.212 -1.194 - 4TET C85 153 1.223 3.035 -1.016 - 4TET N4 154 1.316 3.091 -0.916 - 4TET C86 155 1.279 2.916 -1.093 - 4TET C87 156 1.450 3.427 -1.069 - 4TET C88 157 1.514 3.394 -0.946 - 4TET H58 158 1.765 3.202 -1.060 - 4TET H59 159 1.667 3.269 -1.275 - 4TET H60 160 1.167 3.398 -1.508 - 4TET H61 161 1.126 3.493 -1.703 - 4TET H62 162 1.166 3.335 -1.768 - 4TET H63 163 1.190 3.482 -1.862 - 4TET H64 164 1.566 3.492 -1.627 - 4TET H65 165 1.639 3.473 -1.399 - 4TET H66 166 1.052 3.475 -1.282 - 4TET H67 167 0.907 3.357 -1.122 - 4TET H68 168 0.971 3.157 -1.013 - 4TET H69 169 1.352 3.167 -1.210 - 4TET H70 170 1.138 2.992 -0.962 - 4TET H71 171 1.387 3.151 -0.958 - 4TET H72 172 1.376 2.933 -1.141 - 4TET H73 173 1.202 2.877 -1.160 - 4TET H74 174 1.298 2.837 -1.021 - 4TET H75 175 1.362 3.490 -1.059 - 4TET H76 176 1.468 3.432 -0.855 - 5CAP C89 177 1.052 2.054 0.136 - 5CAP O9 178 1.012 2.116 0.261 - 5CAP H77 179 0.982 1.974 0.109 - 5CAP H78 180 1.150 2.007 0.150 - 5CAP H79 181 1.053 2.126 0.053 - 6CAP C90 182 1.160 3.137 -0.514 - 6CAP C91 183 1.201 3.005 -0.584 - 6CAP C92 184 1.096 2.891 -0.551 - 6CAP C93 185 1.336 2.951 -0.533 - 6CAP O10 186 1.196 3.023 -0.726 - 6CAP C94 187 1.282 3.114 -0.786 - 6CAP O11 188 1.344 3.204 -0.732 - 6CAP H80 189 1.066 3.172 -0.557 - 6CAP H81 190 1.237 3.215 -0.515 - 6CAP H82 191 1.153 3.102 -0.411 - 6CAP H83 192 0.997 2.931 -0.532 - 6CAP H84 193 1.123 2.829 -0.465 - 6CAP H85 194 1.086 2.831 -0.642 - 6CAP H86 195 1.375 2.872 -0.596 - 6CAP H87 196 1.408 3.034 -0.537 - 6CAP H88 197 1.331 2.915 -0.430 - 4.35576 4.35576 4.35576 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158000.0 - 197 - 1TET C1 1 1.789 3.120 1.138 - 1TET O1 2 1.756 3.225 1.193 - 1TET C2 3 1.681 3.038 1.081 - 1TET C3 4 1.711 2.932 0.990 - 1TET C4 5 1.617 2.858 0.928 - 1TET C5 6 1.487 2.883 0.946 - 1TET C6 7 1.379 2.814 0.871 - 1TET C7 8 1.373 2.670 0.867 - 1TET C8 9 1.271 2.606 0.782 - 1TET C9 10 1.169 2.682 0.723 - 1TET O2 11 1.075 2.610 0.651 - 1TET C10 12 0.984 2.686 0.564 - 1TET C11 13 1.175 2.822 0.734 - 1TET C12 14 1.283 2.885 0.802 - 1TET C13 15 1.462 2.576 0.935 - 1TET C14 16 1.472 2.582 1.075 - 1TET C15 17 1.545 2.485 1.148 - 1TET C16 18 1.609 2.376 1.078 - 1TET C17 19 1.597 2.369 0.936 - 1TET C18 20 1.524 2.467 0.869 - 1TET C19 21 1.657 2.260 0.845 - 1TET N1 22 1.705 2.304 0.715 - 1TET C20 23 1.549 2.161 0.809 - 1TET C21 24 1.449 2.991 1.035 - 1TET C22 25 1.542 3.064 1.106 - 1TET H1 26 1.814 2.904 0.975 - 1TET H2 27 1.649 2.782 0.857 - 1TET H3 28 1.268 2.498 0.783 - 1TET H4 29 0.912 2.622 0.512 - 1TET H5 30 1.040 2.739 0.486 - 1TET H6 31 0.932 2.765 0.618 - 1TET H7 32 1.102 2.886 0.685 - 1TET H8 33 1.284 2.993 0.812 - 1TET H9 34 1.425 2.664 1.128 - 1TET H10 35 1.557 2.479 1.256 - 1TET H11 36 1.658 2.300 1.137 - 1TET H12 37 1.519 2.460 0.761 - 1TET H13 38 1.735 2.205 0.898 - 1TET H14 39 1.675 2.398 0.687 - 1TET H15 40 1.589 2.083 0.742 - 1TET H16 41 1.457 2.204 0.770 - 1TET H17 42 1.519 2.113 0.903 - 1TET H18 43 1.344 3.013 1.045 - 1TET H19 44 1.517 3.142 1.178 - 2TET C23 45 1.797 2.238 0.634 - 2TET O3 46 1.842 2.135 0.676 - 2TET C24 47 1.840 2.293 0.504 - 2TET C25 48 1.953 2.244 0.432 - 2TET C26 49 1.995 2.295 0.314 - 2TET C27 50 1.926 2.404 0.250 - 2TET C28 51 1.976 2.473 0.131 - 2TET C29 52 1.894 2.496 0.017 - 2TET C30 53 1.952 2.568 -0.092 - 2TET C31 54 2.083 2.617 -0.088 - 2TET O4 55 2.145 2.682 -0.197 - 2TET C32 56 2.082 2.665 -0.327 - 2TET C33 57 2.162 2.594 0.022 - 2TET C34 58 2.112 2.527 0.132 - 2TET C35 59 1.751 2.448 0.005 - 2TET C36 60 1.708 2.310 0.004 - 2TET C37 61 1.570 2.276 -0.020 - 2TET C38 62 1.478 2.383 -0.027 - 2TET C39 63 1.518 2.519 -0.025 - 2TET C40 64 1.653 2.549 -0.008 - 2TET C41 65 1.416 2.628 -0.033 - 2TET N2 66 1.407 2.675 -0.169 - 2TET C42 67 1.446 2.751 0.051 - 2TET C43 68 1.809 2.449 0.308 - 2TET C44 69 1.767 2.395 0.434 - 2TET H20 70 2.014 2.169 0.483 - 2TET H21 71 2.083 2.249 0.271 - 2TET H22 72 1.881 2.581 -0.172 - 2TET H23 73 2.117 2.732 -0.405 - 2TET H24 74 1.974 2.679 -0.324 - 2TET H25 75 2.088 2.561 -0.362 - 2TET H26 76 2.264 2.629 0.029 - 2TET H27 77 2.184 2.505 0.211 - 2TET H28 78 1.778 2.230 0.021 - 2TET H29 79 1.535 2.173 -0.024 - 2TET H30 80 1.377 2.352 -0.051 - 2TET H31 81 1.688 2.652 -0.011 - 2TET H32 82 1.316 2.595 -0.001 - 2TET H33 83 1.477 2.738 -0.206 - 2TET H34 84 1.357 2.813 0.056 - 2TET H35 85 1.531 2.810 0.014 - 2TET H36 86 1.460 2.712 0.152 - 2TET H37 87 1.749 2.534 0.276 - 2TET H38 88 1.680 2.439 0.481 - 3TET C45 89 1.300 2.638 -0.246 - 3TET O5 90 1.217 2.564 -0.201 - 3TET C46 91 1.268 2.714 -0.373 - 3TET C47 92 1.320 2.835 -0.403 - 3TET C48 93 1.283 2.906 -0.520 - 3TET C49 94 1.191 2.851 -0.614 - 3TET C50 95 1.152 2.920 -0.733 - 3TET C51 96 1.240 2.982 -0.820 - 3TET C52 97 1.197 3.055 -0.929 - 3TET C53 98 1.058 3.061 -0.959 - 3TET O6 99 1.030 3.142 -1.067 - 3TET C54 100 0.896 3.170 -1.108 - 3TET C55 101 0.963 3.002 -0.876 - 3TET C56 102 1.016 2.936 -0.765 - 3TET C57 103 1.386 2.960 -0.798 - 3TET C58 104 1.440 2.835 -0.780 - 3TET C59 105 1.578 2.821 -0.757 - 3TET C60 106 1.659 2.935 -0.752 - 3TET C61 107 1.605 3.061 -0.774 - 3TET C62 108 1.468 3.073 -0.802 - 3TET C63 109 1.691 3.185 -0.762 - 3TET N3 110 1.616 3.288 -0.686 - 3TET C64 111 1.718 3.238 -0.902 - 3TET C65 112 1.142 2.717 -0.586 - 3TET C66 113 1.171 2.658 -0.461 - 3TET H39 114 1.393 2.883 -0.338 - 3TET H40 115 1.344 2.994 -0.533 - 3TET H41 116 1.277 3.105 -0.982 - 3TET H42 117 0.901 3.250 -1.183 - 3TET H43 118 0.837 3.186 -1.018 - 3TET H44 119 0.854 3.082 -1.158 - 3TET H45 120 0.855 2.996 -0.886 - 3TET H46 121 0.942 2.890 -0.700 - 3TET H47 122 1.374 2.749 -0.781 - 3TET H48 123 1.631 2.726 -0.754 - 3TET H49 124 1.765 2.915 -0.743 - 3TET H50 125 1.423 3.170 -0.811 - 3TET H51 126 1.789 3.175 -0.713 - 3TET H52 127 1.542 3.333 -0.740 - 3TET H53 128 1.764 3.339 -0.901 - 3TET H54 129 1.625 3.246 -0.957 - 3TET H55 130 1.790 3.174 -0.956 - 3TET H56 131 1.080 2.658 -0.653 - 3TET H57 132 1.128 2.565 -0.429 - 4TET C67 133 1.638 3.318 -0.552 - 4TET O7 134 1.726 3.266 -0.488 - 4TET C68 135 1.552 3.424 -0.491 - 4TET C69 136 1.616 3.513 -0.406 - 4TET C70 137 1.546 3.623 -0.354 - 4TET C71 138 1.416 3.650 -0.394 - 4TET C72 139 1.338 3.768 -0.339 - 4TET C73 140 1.256 3.866 -0.409 - 4TET C74 141 1.195 3.964 -0.336 - 4TET C75 142 1.205 3.984 -0.198 - 4TET O8 143 1.133 4.088 -0.136 - 4TET C76 144 1.101 4.062 0.001 - 4TET C77 145 1.283 3.895 -0.132 - 4TET C78 146 1.352 3.791 -0.199 - 4TET C79 147 1.237 3.866 -0.558 - 4TET C80 148 1.115 3.917 -0.611 - 4TET C81 149 1.089 3.932 -0.743 - 4TET C82 150 1.186 3.903 -0.833 - 4TET C83 151 1.310 3.860 -0.785 - 4TET C84 152 1.335 3.841 -0.650 - 4TET C85 153 1.422 3.820 -0.882 - 4TET N4 154 1.464 3.680 -0.853 - 4TET C86 155 1.549 3.911 -0.878 - 4TET C87 156 1.353 3.561 -0.483 - 4TET C88 157 1.421 3.448 -0.534 - 4TET H58 158 1.714 3.481 -0.370 - 4TET H59 159 1.587 3.692 -0.280 - 4TET H60 160 1.134 4.038 -0.387 - 4TET H61 161 1.197 4.066 0.053 - 4TET H62 162 1.053 3.965 0.014 - 4TET H63 163 1.034 4.142 0.034 - 4TET H64 164 1.292 3.901 -0.024 - 4TET H65 165 1.412 3.723 -0.140 - 4TET H66 166 1.029 3.944 -0.549 - 4TET H67 167 0.989 3.962 -0.775 - 4TET H68 168 1.176 3.925 -0.939 - 4TET H69 169 1.433 3.817 -0.613 - 4TET H70 170 1.384 3.824 -0.985 - 4TET H71 171 1.470 3.665 -0.752 - 4TET H72 172 1.515 4.016 -0.880 - 4TET H73 173 1.606 3.900 -0.971 - 4TET H74 174 1.605 3.892 -0.787 - 4TET H75 175 1.254 3.588 -0.520 - 4TET H76 176 1.371 3.374 -0.597 - 5CAP C89 177 2.029 3.172 1.163 - 5CAP O9 178 1.923 3.078 1.127 - 5CAP H77 179 2.127 3.129 1.145 - 5CAP H78 180 2.023 3.192 1.270 - 5CAP H79 181 2.019 3.270 1.114 - 6CAP C90 182 1.139 3.474 -1.018 - 6CAP C91 183 1.271 3.487 -1.094 - 6CAP C92 184 1.241 3.544 -1.233 - 6CAP C93 185 1.331 3.354 -1.111 - 6CAP O10 186 1.363 3.586 -1.038 - 6CAP C94 187 1.417 3.571 -0.914 - 6CAP O11 188 1.419 3.468 -0.853 - 6CAP H80 189 1.149 3.419 -0.923 - 6CAP H81 190 1.066 3.418 -1.077 - 6CAP H82 191 1.103 3.576 -0.996 - 6CAP H83 192 1.335 3.556 -1.287 - 6CAP H84 193 1.187 3.638 -1.222 - 6CAP H85 194 1.177 3.475 -1.288 - 6CAP H86 195 1.346 3.310 -1.013 - 6CAP H87 196 1.270 3.289 -1.175 - 6CAP H88 197 1.431 3.360 -1.158 - 4.32633 4.32633 4.32633 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166000.0 - 197 - 1TET C1 1 1.724 2.795 0.874 - 1TET O1 2 1.792 2.707 0.822 - 1TET C2 3 1.624 2.867 0.790 - 1TET C3 4 1.632 2.865 0.645 - 1TET C4 5 1.565 2.954 0.565 - 1TET C5 6 1.477 3.041 0.621 - 1TET C6 7 1.398 3.134 0.536 - 1TET C7 8 1.341 3.091 0.419 - 1TET C8 9 1.270 3.180 0.341 - 1TET C9 10 1.252 3.317 0.376 - 1TET O2 11 1.176 3.405 0.299 - 1TET C10 12 1.086 3.350 0.205 - 1TET C11 13 1.305 3.356 0.500 - 1TET C12 14 1.376 3.270 0.579 - 1TET C13 15 1.340 2.952 0.365 - 1TET C14 16 1.307 2.843 0.444 - 1TET C15 17 1.314 2.714 0.392 - 1TET C16 18 1.343 2.697 0.259 - 1TET C17 19 1.375 2.802 0.172 - 1TET C18 20 1.373 2.934 0.228 - 1TET C19 21 1.421 2.771 0.026 - 1TET N1 22 1.539 2.689 0.026 - 1TET C20 23 1.436 2.892 -0.066 - 1TET C21 24 1.453 3.033 0.761 - 1TET C22 25 1.526 2.950 0.843 - 1TET H1 26 1.697 2.791 0.599 - 1TET H2 27 1.574 2.946 0.457 - 1TET H3 28 1.226 3.159 0.244 - 1TET H4 29 1.138 3.296 0.126 - 1TET H5 30 1.025 3.429 0.160 - 1TET H6 31 1.023 3.281 0.263 - 1TET H7 32 1.291 3.454 0.543 - 1TET H8 33 1.421 3.312 0.668 - 1TET H9 34 1.275 2.856 0.546 - 1TET H10 35 1.281 2.632 0.455 - 1TET H11 36 1.335 2.597 0.217 - 1TET H12 37 1.394 3.018 0.163 - 1TET H13 38 1.342 2.707 -0.015 - 1TET H14 39 1.627 2.741 0.027 - 1TET H15 40 1.343 2.951 -0.069 - 1TET H16 41 1.454 2.863 -0.169 - 1TET H17 42 1.517 2.958 -0.031 - 1TET H18 43 1.375 3.101 0.796 - 1TET H19 44 1.508 2.942 0.949 - 2TET C23 45 1.539 2.554 0.028 - 2TET O3 46 1.436 2.491 0.008 - 2TET C24 47 1.673 2.485 0.041 - 2TET C25 48 1.790 2.554 0.067 - 2TET C26 49 1.913 2.492 0.073 - 2TET C27 50 1.920 2.351 0.071 - 2TET C28 51 2.043 2.280 0.099 - 2TET C29 52 2.173 2.330 0.069 - 2TET C30 53 2.286 2.260 0.112 - 2TET C31 54 2.283 2.150 0.186 - 2TET O4 55 2.397 2.096 0.224 - 2TET C32 56 2.400 2.006 0.339 - 2TET C33 57 2.160 2.095 0.212 - 2TET C34 58 2.041 2.153 0.171 - 2TET C35 59 2.198 2.445 -0.025 - 2TET C36 60 2.289 2.547 0.004 - 2TET C37 61 2.300 2.651 -0.087 - 2TET C38 62 2.230 2.653 -0.207 - 2TET C39 63 2.140 2.550 -0.247 - 2TET C40 64 2.126 2.444 -0.150 - 2TET C41 65 2.064 2.556 -0.381 - 2TET N2 66 1.920 2.563 -0.357 - 2TET C42 67 2.094 2.447 -0.478 - 2TET C43 68 1.800 2.280 0.048 - 2TET C44 69 1.678 2.347 0.028 - 2TET H20 70 1.812 2.660 0.068 - 2TET H21 71 2.002 2.551 0.093 - 2TET H22 72 2.385 2.295 0.082 - 2TET H23 73 2.498 2.003 0.389 - 2TET H24 74 2.373 1.909 0.298 - 2TET H25 75 2.318 2.029 0.406 - 2TET H26 76 2.162 2.005 0.273 - 2TET H27 77 1.946 2.111 0.201 - 2TET H28 78 2.342 2.550 0.099 - 2TET H29 79 2.370 2.732 -0.068 - 2TET H30 80 2.253 2.731 -0.279 - 2TET H31 81 2.069 2.354 -0.173 - 2TET H32 82 2.094 2.644 -0.438 - 2TET H33 83 1.881 2.487 -0.304 - 2TET H34 84 2.202 2.439 -0.497 - 2TET H35 85 2.042 2.468 -0.572 - 2TET H36 86 2.059 2.348 -0.445 - 2TET H37 87 1.804 2.172 0.046 - 2TET H38 88 1.587 2.291 0.014 - 3TET C45 89 1.831 2.639 -0.433 - 3TET O5 90 1.884 2.724 -0.504 - 3TET C46 91 1.689 2.633 -0.421 - 3TET C47 92 1.623 2.562 -0.315 - 3TET C48 93 1.487 2.563 -0.312 - 3TET C49 94 1.400 2.620 -0.404 - 3TET C50 95 1.251 2.605 -0.397 - 3TET C51 96 1.149 2.698 -0.436 - 3TET C52 97 1.016 2.654 -0.436 - 3TET C53 98 0.983 2.519 -0.413 - 3TET O6 99 0.858 2.465 -0.403 - 3TET C54 100 0.763 2.554 -0.347 - 3TET C55 101 1.085 2.427 -0.382 - 3TET C56 102 1.213 2.470 -0.363 - 3TET C57 103 1.172 2.841 -0.482 - 3TET C58 104 1.096 2.902 -0.583 - 3TET C59 105 1.113 3.038 -0.612 - 3TET C60 106 1.216 3.104 -0.556 - 3TET C61 107 1.294 3.050 -0.455 - 3TET C62 108 1.275 2.916 -0.423 - 3TET C63 109 1.405 3.127 -0.388 - 3TET N3 110 1.350 3.258 -0.355 - 3TET C64 111 1.530 3.140 -0.476 - 3TET C65 112 1.461 2.673 -0.520 - 3TET C66 113 1.604 2.680 -0.522 - 3TET H39 114 1.685 2.508 -0.244 - 3TET H40 115 1.446 2.504 -0.231 - 3TET H41 116 0.935 2.723 -0.454 - 3TET H42 117 0.696 2.497 -0.283 - 3TET H43 118 0.703 2.593 -0.430 - 3TET H44 119 0.811 2.630 -0.285 - 3TET H45 120 1.069 2.324 -0.351 - 3TET H46 121 1.273 2.388 -0.323 - 3TET H47 122 1.015 2.844 -0.629 - 3TET H48 123 1.052 3.075 -0.694 - 3TET H49 124 1.222 3.209 -0.580 - 3TET H50 125 1.330 2.868 -0.343 - 3TET H51 126 1.446 3.074 -0.302 - 3TET H52 127 1.359 3.329 -0.427 - 3TET H53 128 1.599 3.203 -0.419 - 3TET H54 129 1.506 3.195 -0.568 - 3TET H55 130 1.578 3.043 -0.494 - 3TET H56 131 1.399 2.710 -0.600 - 3TET H57 132 1.646 2.730 -0.608 - 4TET C67 133 1.311 3.296 -0.224 - 4TET O7 134 1.333 3.225 -0.132 - 4TET C68 135 1.238 3.425 -0.209 - 4TET C69 136 1.252 3.497 -0.086 - 4TET C70 137 1.175 3.621 -0.064 - 4TET C71 138 1.086 3.671 -0.160 - 4TET C72 139 1.019 3.797 -0.124 - 4TET C73 140 0.997 3.902 -0.219 - 4TET C74 141 0.930 4.017 -0.183 - 4TET C75 142 0.875 4.032 -0.058 - 4TET O8 143 0.805 4.149 -0.026 - 4TET C76 144 0.864 4.265 -0.082 - 4TET C77 145 0.878 3.924 0.028 - 4TET C78 146 0.952 3.808 0.000 - 4TET C79 147 1.039 3.881 -0.363 - 4TET C80 148 0.945 3.895 -0.464 - 4TET C81 149 0.987 3.881 -0.600 - 4TET C82 150 1.119 3.850 -0.637 - 4TET C83 151 1.210 3.832 -0.531 - 4TET C84 152 1.172 3.853 -0.394 - 4TET C85 153 1.350 3.792 -0.565 - 4TET N4 154 1.374 3.649 -0.533 - 4TET C86 155 1.451 3.869 -0.470 - 4TET C87 156 1.067 3.590 -0.273 - 4TET C88 157 1.144 3.472 -0.298 - 4TET H58 158 1.317 3.463 -0.007 - 4TET H59 159 1.186 3.669 0.033 - 4TET H60 160 0.919 4.092 -0.260 - 4TET H61 161 0.829 4.281 -0.184 - 4TET H62 162 0.973 4.261 -0.075 - 4TET H63 163 0.829 4.351 -0.022 - 4TET H64 164 0.822 3.932 0.120 - 4TET H65 165 0.951 3.730 0.076 - 4TET H66 166 0.847 3.931 -0.435 - 4TET H67 167 0.916 3.897 -0.681 - 4TET H68 168 1.146 3.834 -0.741 - 4TET H69 169 1.240 3.841 -0.311 - 4TET H70 170 1.371 3.817 -0.669 - 4TET H71 171 1.321 3.612 -0.454 - 4TET H72 172 1.425 3.975 -0.464 - 4TET H73 173 1.554 3.858 -0.507 - 4TET H74 174 1.445 3.826 -0.369 - 4TET H75 175 0.984 3.615 -0.339 - 4TET H76 176 1.121 3.405 -0.381 - 5CAP C89 177 1.802 2.735 1.092 - 5CAP O9 178 1.728 2.827 1.007 - 5CAP H77 179 1.794 2.775 1.194 - 5CAP H78 180 1.905 2.722 1.061 - 5CAP H79 181 1.752 2.638 1.090 - 6CAP C90 182 1.328 3.462 -0.893 - 6CAP C91 183 1.472 3.515 -0.859 - 6CAP C92 184 1.533 3.601 -0.965 - 6CAP C93 185 1.568 3.402 -0.825 - 6CAP O10 186 1.461 3.605 -0.745 - 6CAP C94 187 1.402 3.557 -0.633 - 6CAP O11 188 1.378 3.435 -0.606 - 6CAP H80 189 1.327 3.434 -0.999 - 6CAP H81 190 1.250 3.535 -0.869 - 6CAP H82 191 1.295 3.374 -0.834 - 6CAP H83 192 1.617 3.662 -0.932 - 6CAP H84 193 1.454 3.668 -1.002 - 6CAP H85 194 1.565 3.542 -1.052 - 6CAP H86 195 1.510 3.328 -0.769 - 6CAP H87 196 1.601 3.353 -0.919 - 6CAP H88 197 1.660 3.438 -0.780 - 4.33327 4.33327 4.33327 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168000.0 - 197 - 1TET C1 1 1.096 3.150 -0.357 - 1TET O1 2 1.201 3.110 -0.400 - 1TET C2 3 1.073 3.127 -0.210 - 1TET C3 4 0.956 3.178 -0.153 - 1TET C4 5 0.941 3.153 -0.017 - 1TET C5 6 1.032 3.079 0.063 - 1TET C6 7 1.015 3.063 0.208 - 1TET C7 8 1.022 2.937 0.270 - 1TET C8 9 0.995 2.928 0.409 - 1TET C9 10 0.958 3.038 0.483 - 1TET O2 11 0.941 3.026 0.621 - 1TET C10 12 0.810 3.063 0.666 - 1TET C11 13 0.952 3.162 0.420 - 1TET C12 14 0.983 3.177 0.280 - 1TET C13 15 1.057 2.810 0.198 - 1TET C14 16 0.979 2.780 0.087 - 1TET C15 17 0.998 2.658 0.036 - 1TET C16 18 1.094 2.565 0.080 - 1TET C17 19 1.181 2.605 0.180 - 1TET C18 20 1.157 2.731 0.242 - 1TET C19 21 1.282 2.518 0.245 - 1TET N1 22 1.406 2.525 0.193 - 1TET C20 23 1.243 2.367 0.241 - 1TET C21 24 1.142 3.031 -0.007 - 1TET C22 25 1.164 3.051 -0.137 - 1TET H1 26 0.884 3.240 -0.204 - 1TET H2 27 0.851 3.188 0.032 - 1TET H3 28 1.002 2.828 0.453 - 1TET H4 29 0.813 3.049 0.774 - 1TET H5 30 0.725 3.003 0.633 - 1TET H6 31 0.795 3.170 0.644 - 1TET H7 32 0.927 3.246 0.485 - 1TET H8 33 0.981 3.276 0.233 - 1TET H9 34 0.901 2.841 0.043 - 1TET H10 35 0.924 2.631 -0.039 - 1TET H11 36 1.096 2.465 0.037 - 1TET H12 37 1.212 2.759 0.332 - 1TET H13 38 1.286 2.542 0.351 - 1TET H14 39 1.430 2.457 0.120 - 1TET H15 40 1.252 2.320 0.142 - 1TET H16 41 1.139 2.346 0.267 - 1TET H17 42 1.306 2.309 0.308 - 1TET H18 43 1.213 2.981 0.058 - 1TET H19 44 1.251 3.007 -0.184 - 2TET C23 45 1.498 2.631 0.210 - 2TET O3 46 1.461 2.720 0.282 - 2TET C24 47 1.640 2.618 0.161 - 2TET C25 48 1.679 2.526 0.060 - 2TET C26 49 1.810 2.509 0.020 - 2TET C27 50 1.915 2.587 0.074 - 2TET C28 51 2.059 2.561 0.030 - 2TET C29 52 2.168 2.656 0.035 - 2TET C30 53 2.296 2.618 -0.007 - 2TET C31 54 2.325 2.493 -0.050 - 2TET O4 55 2.452 2.464 -0.099 - 2TET C32 56 2.478 2.340 -0.165 - 2TET C33 57 2.225 2.398 -0.039 - 2TET C34 58 2.092 2.430 -0.007 - 2TET C35 59 2.158 2.792 0.082 - 2TET C36 60 2.231 2.844 0.187 - 2TET C37 61 2.208 2.983 0.221 - 2TET C38 62 2.104 3.061 0.161 - 2TET C39 63 2.031 3.011 0.051 - 2TET C40 64 2.062 2.879 0.011 - 2TET C41 65 1.935 3.103 -0.019 - 2TET N2 66 1.830 3.028 -0.083 - 2TET C42 67 2.007 3.171 -0.133 - 2TET C43 68 1.881 2.676 0.171 - 2TET C44 69 1.745 2.693 0.215 - 2TET H20 70 1.601 2.462 0.018 - 2TET H21 71 1.835 2.440 -0.060 - 2TET H22 72 2.379 2.688 -0.016 - 2TET H23 73 2.413 2.320 -0.251 - 2TET H24 74 2.469 2.255 -0.098 - 2TET H25 75 2.584 2.344 -0.193 - 2TET H26 76 2.238 2.296 -0.075 - 2TET H27 77 2.016 2.352 -0.008 - 2TET H28 78 2.308 2.787 0.237 - 2TET H29 79 2.260 3.041 0.297 - 2TET H30 80 2.081 3.161 0.196 - 2TET H31 81 2.007 2.836 -0.072 - 2TET H32 82 1.892 3.180 0.046 - 2TET H33 83 1.829 3.027 -0.184 - 2TET H34 84 2.075 3.104 -0.185 - 2TET H35 85 2.072 3.244 -0.086 - 2TET H36 86 1.945 3.222 -0.207 - 2TET H37 87 1.963 2.721 0.227 - 2TET H38 88 1.720 2.747 0.305 - 3TET C45 89 1.720 2.977 -0.009 - 3TET O5 90 1.700 3.017 0.103 - 3TET C46 91 1.628 2.887 -0.073 - 3TET C47 92 1.672 2.807 -0.181 - 3TET C48 93 1.591 2.716 -0.244 - 3TET C49 94 1.458 2.705 -0.213 - 3TET C50 95 1.372 2.602 -0.282 - 3TET C51 96 1.384 2.561 -0.416 - 3TET C52 97 1.303 2.456 -0.463 - 3TET C53 98 1.213 2.389 -0.385 - 3TET O6 99 1.129 2.285 -0.424 - 3TET C54 100 1.176 2.215 -0.539 - 3TET C55 101 1.209 2.419 -0.251 - 3TET C56 102 1.279 2.530 -0.202 - 3TET C57 103 1.453 2.639 -0.520 - 3TET C58 104 1.542 2.576 -0.609 - 3TET C59 105 1.605 2.644 -0.715 - 3TET C60 106 1.577 2.779 -0.730 - 3TET C61 107 1.497 2.845 -0.643 - 3TET C62 108 1.431 2.774 -0.541 - 3TET C63 109 1.476 2.998 -0.652 - 3TET N3 110 1.488 3.068 -0.526 - 3TET C64 111 1.335 3.035 -0.712 - 3TET C65 112 1.411 2.783 -0.101 - 3TET C66 113 1.493 2.875 -0.033 - 3TET H39 114 1.777 2.805 -0.206 - 3TET H40 115 1.633 2.645 -0.313 - 3TET H41 116 1.298 2.436 -0.570 - 3TET H42 117 1.106 2.132 -0.559 - 3TET H43 118 1.279 2.185 -0.525 - 3TET H44 119 1.170 2.279 -0.627 - 3TET H45 120 1.147 2.355 -0.189 - 3TET H46 121 1.277 2.542 -0.095 - 3TET H47 122 1.564 2.471 -0.595 - 3TET H48 123 1.679 2.590 -0.774 - 3TET H49 124 1.629 2.840 -0.803 - 3TET H50 125 1.360 2.829 -0.479 - 3TET H51 126 1.548 3.042 -0.721 - 3TET H52 127 1.405 3.101 -0.478 - 3TET H53 128 1.256 2.995 -0.646 - 3TET H54 129 1.336 2.994 -0.813 - 3TET H55 130 1.323 3.143 -0.718 - 3TET H56 131 1.307 2.779 -0.068 - 3TET H57 132 1.449 2.928 0.051 - 4TET C67 133 1.613 3.096 -0.468 - 4TET O7 134 1.715 3.071 -0.526 - 4TET C68 135 1.612 3.179 -0.342 - 4TET C69 136 1.706 3.280 -0.324 - 4TET C70 137 1.706 3.356 -0.208 - 4TET C71 138 1.609 3.344 -0.108 - 4TET C72 139 1.618 3.426 0.015 - 4TET C73 140 1.636 3.563 0.018 - 4TET C74 141 1.647 3.623 0.139 - 4TET C75 142 1.650 3.560 0.260 - 4TET O8 143 1.665 3.633 0.371 - 4TET C76 144 1.716 3.577 0.494 - 4TET C77 145 1.633 3.421 0.262 - 4TET C78 146 1.614 3.352 0.140 - 4TET C79 147 1.640 3.651 -0.104 - 4TET C80 148 1.716 3.762 -0.117 - 4TET C81 149 1.702 3.844 -0.233 - 4TET C82 150 1.623 3.805 -0.340 - 4TET C83 151 1.539 3.692 -0.322 - 4TET C84 152 1.545 3.624 -0.201 - 4TET C85 153 1.439 3.643 -0.427 - 4TET N4 154 1.296 3.634 -0.383 - 4TET C86 155 1.473 3.495 -0.479 - 4TET C87 156 1.505 3.252 -0.128 - 4TET C88 157 1.516 3.171 -0.242 - 4TET H58 158 1.783 3.288 -0.401 - 4TET H59 159 1.795 3.416 -0.188 - 4TET H60 160 1.651 3.731 0.134 - 4TET H61 161 1.640 3.511 0.537 - 4TET H62 162 1.728 3.660 0.565 - 4TET H63 163 1.807 3.517 0.487 - 4TET H64 164 1.630 3.363 0.354 - 4TET H65 165 1.608 3.243 0.146 - 4TET H66 166 1.792 3.784 -0.042 - 4TET H67 167 1.754 3.939 -0.239 - 4TET H68 168 1.615 3.872 -0.425 - 4TET H69 169 1.477 3.542 -0.183 - 4TET H70 170 1.443 3.713 -0.510 - 4TET H71 171 1.274 3.558 -0.319 - 4TET H72 172 1.424 3.493 -0.577 - 4TET H73 173 1.441 3.420 -0.407 - 4TET H74 174 1.580 3.494 -0.497 - 4TET H75 175 1.425 3.249 -0.055 - 4TET H76 176 1.440 3.094 -0.251 - 5CAP C89 177 1.035 3.264 -0.551 - 5CAP O9 178 0.997 3.208 -0.427 - 5CAP H77 179 1.138 3.298 -0.551 - 5CAP H78 180 0.960 3.335 -0.588 - 5CAP H79 181 1.040 3.179 -0.621 - 6CAP C90 182 0.828 3.705 -0.318 - 6CAP C91 183 0.948 3.752 -0.411 - 6CAP C92 184 0.975 3.900 -0.382 - 6CAP C93 185 0.904 3.731 -0.555 - 6CAP O10 186 1.067 3.667 -0.385 - 6CAP C94 187 1.192 3.702 -0.437 - 6CAP O11 188 1.214 3.777 -0.532 - 6CAP H80 189 0.797 3.605 -0.352 - 6CAP H81 190 0.739 3.767 -0.329 - 6CAP H82 191 0.861 3.704 -0.214 - 6CAP H83 192 1.041 3.920 -0.297 - 6CAP H84 193 0.879 3.947 -0.355 - 6CAP H85 194 1.009 3.959 -0.468 - 6CAP H86 195 0.979 3.763 -0.629 - 6CAP H87 196 0.889 3.624 -0.573 - 6CAP H88 197 0.811 3.781 -0.585 - 4.35318 4.35318 4.35318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170000.0 - 197 - 1TET C1 1 1.184 3.176 -0.434 - 1TET O1 2 1.290 3.114 -0.467 - 1TET C2 3 1.148 3.167 -0.290 - 1TET C3 4 1.035 3.239 -0.244 - 1TET C4 5 0.998 3.235 -0.108 - 1TET C5 6 1.065 3.157 -0.014 - 1TET C6 7 1.016 3.156 0.126 - 1TET C7 8 1.009 3.035 0.198 - 1TET C8 9 0.977 3.041 0.334 - 1TET C9 10 0.947 3.159 0.402 - 1TET O2 11 0.906 3.150 0.535 - 1TET C10 12 0.871 3.263 0.610 - 1TET C11 13 0.951 3.280 0.321 - 1TET C12 14 0.978 3.273 0.183 - 1TET C13 15 1.047 2.903 0.137 - 1TET C14 16 0.991 2.864 0.010 - 1TET C15 17 1.017 2.734 -0.039 - 1TET C16 18 1.107 2.647 0.031 - 1TET C17 19 1.165 2.689 0.153 - 1TET C18 20 1.130 2.817 0.203 - 1TET C19 21 1.250 2.605 0.245 - 1TET N1 22 1.385 2.596 0.183 - 1TET C20 23 1.181 2.468 0.262 - 1TET C21 24 1.179 3.090 -0.054 - 1TET C22 25 1.223 3.093 -0.192 - 1TET H1 26 0.973 3.300 -0.310 - 1TET H2 27 0.913 3.297 -0.084 - 1TET H3 28 0.974 2.947 0.389 - 1TET H4 29 0.866 3.235 0.715 - 1TET H5 30 0.780 3.311 0.573 - 1TET H6 31 0.947 3.342 0.603 - 1TET H7 32 0.916 3.369 0.372 - 1TET H8 33 0.984 3.366 0.126 - 1TET H9 34 0.924 2.924 -0.050 - 1TET H10 35 0.969 2.713 -0.134 - 1TET H11 36 1.125 2.547 -0.007 - 1TET H12 37 1.177 2.855 0.293 - 1TET H13 38 1.260 2.660 0.339 - 1TET H14 39 1.404 2.629 0.088 - 1TET H15 40 1.247 2.410 0.326 - 1TET H16 41 1.173 2.416 0.167 - 1TET H17 42 1.084 2.476 0.314 - 1TET H18 43 1.239 3.034 0.016 - 1TET H19 44 1.308 3.035 -0.225 - 2TET C23 45 1.495 2.564 0.260 - 2TET O3 46 1.482 2.546 0.377 - 2TET C24 47 1.624 2.547 0.192 - 2TET C25 48 1.640 2.523 0.053 - 2TET C26 49 1.768 2.489 0.001 - 2TET C27 50 1.882 2.503 0.079 - 2TET C28 51 2.012 2.477 0.020 - 2TET C29 52 2.125 2.569 0.032 - 2TET C30 53 2.246 2.530 -0.032 - 2TET C31 54 2.261 2.414 -0.109 - 2TET O4 55 2.373 2.382 -0.185 - 2TET C32 56 2.470 2.484 -0.190 - 2TET C33 57 2.149 2.334 -0.124 - 2TET C34 58 2.027 2.361 -0.058 - 2TET C35 59 2.119 2.703 0.095 - 2TET C36 60 2.217 2.748 0.180 - 2TET C37 61 2.207 2.878 0.232 - 2TET C38 62 2.103 2.961 0.198 - 2TET C39 63 2.009 2.921 0.103 - 2TET C40 64 2.021 2.793 0.057 - 2TET C41 65 1.913 3.024 0.049 - 2TET N2 66 1.812 2.959 -0.036 - 2TET C42 67 1.996 3.115 -0.043 - 2TET C43 68 1.868 2.534 0.212 - 2TET C44 69 1.744 2.554 0.270 - 2TET H20 70 1.559 2.514 -0.019 - 2TET H21 71 1.773 2.456 -0.103 - 2TET H22 72 2.337 2.588 -0.021 - 2TET H23 73 2.520 2.496 -0.093 - 2TET H24 74 2.425 2.579 -0.218 - 2TET H25 75 2.540 2.453 -0.268 - 2TET H26 76 2.149 2.248 -0.189 - 2TET H27 77 1.944 2.291 -0.068 - 2TET H28 78 2.309 2.694 0.200 - 2TET H29 79 2.278 2.917 0.305 - 2TET H30 80 2.108 3.062 0.237 - 2TET H31 81 1.955 2.742 -0.012 - 2TET H32 82 1.857 3.072 0.129 - 2TET H33 83 1.833 2.942 -0.134 - 2TET H34 84 1.935 3.194 -0.088 - 2TET H35 85 2.051 3.053 -0.114 - 2TET H36 86 2.083 3.164 0.003 - 2TET H37 87 1.958 2.546 0.272 - 2TET H38 88 1.743 2.587 0.373 - 3TET C45 89 1.685 2.922 -0.001 - 3TET O5 90 1.641 2.954 0.112 - 3TET C46 91 1.607 2.837 -0.096 - 3TET C47 92 1.672 2.764 -0.197 - 3TET C48 93 1.599 2.679 -0.278 - 3TET C49 94 1.460 2.674 -0.270 - 3TET C50 95 1.388 2.587 -0.368 - 3TET C51 96 1.415 2.587 -0.506 - 3TET C52 97 1.345 2.497 -0.587 - 3TET C53 98 1.248 2.411 -0.534 - 3TET O6 99 1.186 2.330 -0.629 - 3TET C54 100 1.144 2.197 -0.583 - 3TET C55 101 1.216 2.423 -0.401 - 3TET C56 102 1.285 2.512 -0.317 - 3TET C57 103 1.517 2.666 -0.576 - 3TET C58 104 1.622 2.607 -0.651 - 3TET C59 105 1.721 2.680 -0.716 - 3TET C60 106 1.709 2.815 -0.717 - 3TET C61 107 1.603 2.882 -0.653 - 3TET C62 108 1.508 2.811 -0.575 - 3TET C63 109 1.592 3.038 -0.673 - 3TET N3 110 1.588 3.107 -0.546 - 3TET C64 111 1.467 3.068 -0.758 - 3TET C65 112 1.396 2.748 -0.165 - 3TET C66 113 1.471 2.821 -0.073 - 3TET H39 114 1.781 2.768 -0.203 - 3TET H40 115 1.651 2.618 -0.351 - 3TET H41 116 1.361 2.490 -0.694 - 3TET H42 117 1.082 2.149 -0.659 - 3TET H43 118 1.089 2.215 -0.490 - 3TET H44 119 1.232 2.135 -0.560 - 3TET H45 120 1.134 2.369 -0.356 - 3TET H46 121 1.255 2.510 -0.213 - 3TET H47 122 1.627 2.499 -0.647 - 3TET H48 123 1.806 2.626 -0.756 - 3TET H49 124 1.775 2.869 -0.785 - 3TET H50 125 1.432 2.863 -0.518 - 3TET H51 126 1.684 3.068 -0.723 - 3TET H52 127 1.518 3.078 -0.477 - 3TET H53 128 1.471 3.019 -0.856 - 3TET H54 129 1.460 3.174 -0.785 - 3TET H55 130 1.371 3.045 -0.711 - 3TET H56 131 1.291 2.751 -0.140 - 3TET H57 132 1.419 2.876 0.005 - 4TET C67 133 1.663 3.218 -0.507 - 4TET O7 134 1.746 3.269 -0.584 - 4TET C68 135 1.665 3.258 -0.368 - 4TET C69 136 1.739 3.375 -0.330 - 4TET C70 137 1.746 3.424 -0.197 - 4TET C71 138 1.674 3.360 -0.096 - 4TET C72 139 1.667 3.421 0.039 - 4TET C73 140 1.622 3.552 0.064 - 4TET C74 141 1.637 3.602 0.195 - 4TET C75 142 1.701 3.533 0.296 - 4TET O8 143 1.718 3.594 0.418 - 4TET C76 144 1.760 3.514 0.536 - 4TET C77 145 1.740 3.403 0.265 - 4TET C78 146 1.728 3.350 0.139 - 4TET C79 147 1.564 3.642 -0.042 - 4TET C80 148 1.609 3.771 -0.054 - 4TET C81 149 1.557 3.851 -0.156 - 4TET C82 150 1.471 3.791 -0.252 - 4TET C83 151 1.425 3.664 -0.237 - 4TET C84 152 1.470 3.593 -0.130 - 4TET C85 153 1.333 3.598 -0.336 - 4TET N4 154 1.209 3.559 -0.269 - 4TET C86 155 1.390 3.478 -0.402 - 4TET C87 156 1.602 3.241 -0.129 - 4TET C88 157 1.593 3.197 -0.264 - 4TET H58 158 1.805 3.427 -0.399 - 4TET H59 159 1.799 3.516 -0.174 - 4TET H60 160 1.603 3.702 0.221 - 4TET H61 161 1.858 3.471 0.515 - 4TET H62 162 1.690 3.432 0.558 - 4TET H63 163 1.758 3.584 0.619 - 4TET H64 164 1.789 3.344 0.342 - 4TET H65 165 1.765 3.252 0.115 - 4TET H66 166 1.684 3.820 0.007 - 4TET H67 167 1.597 3.949 -0.180 - 4TET H68 168 1.446 3.850 -0.339 - 4TET H69 169 1.440 3.490 -0.116 - 4TET H70 170 1.318 3.667 -0.420 - 4TET H71 171 1.204 3.470 -0.220 - 4TET H72 172 1.492 3.499 -0.438 - 4TET H73 173 1.336 3.455 -0.494 - 4TET H74 174 1.395 3.391 -0.336 - 4TET H75 175 1.540 3.191 -0.056 - 4TET H76 176 1.535 3.106 -0.279 - 5CAP C89 177 1.150 3.246 -0.650 - 5CAP O9 178 1.114 3.251 -0.514 - 5CAP H77 179 1.119 3.147 -0.686 - 5CAP H78 180 1.256 3.263 -0.670 - 5CAP H79 181 1.084 3.321 -0.694 - 6CAP C90 182 0.758 3.542 -0.156 - 6CAP C91 183 0.849 3.636 -0.233 - 6CAP C92 184 0.839 3.776 -0.167 - 6CAP C93 185 0.800 3.652 -0.375 - 6CAP O10 186 0.985 3.576 -0.229 - 6CAP C94 187 1.097 3.639 -0.269 - 6CAP O11 188 1.110 3.751 -0.311 - 6CAP H80 189 0.802 3.530 -0.058 - 6CAP H81 190 0.742 3.445 -0.206 - 6CAP H82 191 0.658 3.589 -0.159 - 6CAP H83 192 0.878 3.769 -0.064 - 6CAP H84 193 0.737 3.814 -0.172 - 6CAP H85 194 0.895 3.854 -0.221 - 6CAP H86 195 0.695 3.683 -0.373 - 6CAP H87 196 0.859 3.727 -0.429 - 6CAP H88 197 0.809 3.557 -0.428 - 4.33340 4.33340 4.33340 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180000.0 - 197 - 1TET C1 1 1.073 2.596 0.047 - 1TET O1 2 1.051 2.512 0.133 - 1TET C2 3 1.071 2.739 0.073 - 1TET C3 4 1.042 2.796 0.205 - 1TET C4 5 1.044 2.933 0.231 - 1TET C5 6 1.072 3.019 0.128 - 1TET C6 7 1.065 3.163 0.150 - 1TET C7 8 1.117 3.233 0.261 - 1TET C8 9 1.090 3.369 0.279 - 1TET C9 10 1.013 3.440 0.190 - 1TET O2 11 0.973 3.566 0.223 - 1TET C10 12 1.000 3.663 0.127 - 1TET C11 13 0.968 3.377 0.071 - 1TET C12 14 0.996 3.239 0.048 - 1TET C13 15 1.208 3.167 0.362 - 1TET C14 16 1.192 3.195 0.499 - 1TET C15 17 1.263 3.122 0.597 - 1TET C16 18 1.363 3.025 0.556 - 1TET C17 19 1.382 2.991 0.421 - 1TET C18 20 1.305 3.070 0.325 - 1TET C19 21 1.470 2.878 0.389 - 1TET N1 22 1.570 2.907 0.284 - 1TET C20 23 1.377 2.766 0.336 - 1TET C21 24 1.108 2.967 -0.001 - 1TET C22 25 1.107 2.830 -0.027 - 1TET H1 26 1.020 2.723 0.281 - 1TET H2 27 1.018 2.973 0.328 - 1TET H3 28 1.124 3.422 0.368 - 1TET H4 29 0.902 3.692 0.088 - 1TET H5 30 1.075 3.628 0.055 - 1TET H6 31 1.047 3.750 0.174 - 1TET H7 32 0.915 3.435 -0.004 - 1TET H8 33 0.961 3.190 -0.041 - 1TET H9 34 1.115 3.266 0.530 - 1TET H10 35 1.246 3.145 0.702 - 1TET H11 36 1.415 2.980 0.640 - 1TET H12 37 1.318 3.037 0.221 - 1TET H13 38 1.519 2.839 0.479 - 1TET H14 39 1.543 2.923 0.188 - 1TET H15 40 1.445 2.682 0.322 - 1TET H16 41 1.336 2.788 0.236 - 1TET H17 42 1.293 2.742 0.399 - 1TET H18 43 1.137 3.038 -0.078 - 1TET H19 44 1.126 2.801 -0.129 - 2TET C23 45 1.712 2.919 0.307 - 2TET O3 46 1.752 2.886 0.419 - 2TET C24 47 1.817 2.935 0.201 - 2TET C25 48 1.795 2.892 0.070 - 2TET C26 49 1.894 2.896 -0.024 - 2TET C27 50 2.013 2.958 0.009 - 2TET C28 51 2.113 2.973 -0.093 - 2TET C29 52 2.161 2.858 -0.182 - 2TET C30 53 2.272 2.888 -0.266 - 2TET C31 54 2.336 3.012 -0.272 - 2TET O4 55 2.449 3.020 -0.351 - 2TET C32 56 2.549 3.108 -0.309 - 2TET C33 57 2.294 3.110 -0.180 - 2TET C34 58 2.182 3.092 -0.100 - 2TET C35 59 2.103 2.727 -0.189 - 2TET C36 60 2.077 2.649 -0.075 - 2TET C37 61 2.027 2.516 -0.077 - 2TET C38 62 1.991 2.462 -0.198 - 2TET C39 63 2.007 2.535 -0.320 - 2TET C40 64 2.066 2.667 -0.311 - 2TET C41 65 1.961 2.475 -0.450 - 2TET N2 66 1.816 2.460 -0.449 - 2TET C42 67 2.035 2.349 -0.474 - 2TET C43 68 2.043 2.987 0.143 - 2TET C44 69 1.941 2.980 0.240 - 2TET H20 70 1.702 2.844 0.045 - 2TET H21 71 1.882 2.853 -0.122 - 2TET H22 72 2.319 2.810 -0.325 - 2TET H23 73 2.564 3.104 -0.201 - 2TET H24 74 2.528 3.213 -0.328 - 2TET H25 75 2.640 3.079 -0.363 - 2TET H26 76 2.350 3.202 -0.183 - 2TET H27 77 2.151 3.176 -0.037 - 2TET H28 78 2.108 2.680 0.024 - 2TET H29 79 2.011 2.455 0.010 - 2TET H30 80 1.931 2.372 -0.208 - 2TET H31 81 2.081 2.729 -0.400 - 2TET H32 82 1.987 2.548 -0.528 - 2TET H33 83 1.768 2.438 -0.362 - 2TET H34 84 1.987 2.274 -0.411 - 2TET H35 85 2.139 2.367 -0.446 - 2TET H36 86 2.036 2.333 -0.582 - 2TET H37 87 2.143 3.024 0.164 - 2TET H38 88 1.969 3.003 0.343 - 3TET C45 89 1.737 2.496 -0.559 - 3TET O5 90 1.783 2.536 -0.663 - 3TET C46 91 1.591 2.489 -0.544 - 3TET C47 92 1.505 2.568 -0.623 - 3TET C48 93 1.367 2.559 -0.609 - 3TET C49 94 1.313 2.476 -0.512 - 3TET C50 95 1.173 2.463 -0.487 - 3TET C51 96 1.087 2.569 -0.446 - 3TET C52 97 0.950 2.541 -0.430 - 3TET C53 98 0.893 2.415 -0.446 - 3TET O6 99 0.755 2.398 -0.437 - 3TET C54 100 0.690 2.282 -0.504 - 3TET C55 101 0.980 2.310 -0.481 - 3TET C56 102 1.117 2.336 -0.502 - 3TET C57 103 1.134 2.708 -0.423 - 3TET C58 104 1.052 2.812 -0.469 - 3TET C59 105 1.091 2.944 -0.457 - 3TET C60 106 1.209 2.972 -0.394 - 3TET C61 107 1.292 2.874 -0.347 - 3TET C62 108 1.256 2.738 -0.365 - 3TET C63 109 1.419 2.899 -0.272 - 3TET N3 110 1.408 3.025 -0.200 - 3TET C64 111 1.537 2.906 -0.368 - 3TET C65 112 1.398 2.393 -0.440 - 3TET C66 113 1.531 2.398 -0.449 - 3TET H39 114 1.548 2.633 -0.697 - 3TET H40 115 1.310 2.627 -0.673 - 3TET H41 116 0.880 2.618 -0.399 - 3TET H42 117 0.706 2.188 -0.452 - 3TET H43 118 0.736 2.275 -0.603 - 3TET H44 119 0.584 2.301 -0.515 - 3TET H45 120 0.929 2.215 -0.497 - 3TET H46 121 1.185 2.253 -0.519 - 3TET H47 122 0.960 2.788 -0.522 - 3TET H48 123 1.033 3.025 -0.502 - 3TET H49 124 1.234 3.078 -0.388 - 3TET H50 125 1.321 2.659 -0.328 - 3TET H51 126 1.437 2.819 -0.200 - 3TET H52 127 1.418 3.112 -0.251 - 3TET H53 128 1.628 2.892 -0.310 - 3TET H54 129 1.534 3.006 -0.414 - 3TET H55 130 1.541 2.828 -0.444 - 3TET H56 131 1.351 2.331 -0.364 - 3TET H57 132 1.595 2.327 -0.399 - 4TET C67 133 1.445 3.034 -0.067 - 4TET O7 134 1.476 2.937 0.003 - 4TET C68 135 1.441 3.167 0.000 - 4TET C69 136 1.335 3.257 -0.032 - 4TET C70 137 1.326 3.375 0.041 - 4TET C71 138 1.412 3.405 0.144 - 4TET C72 139 1.392 3.530 0.219 - 4TET C73 140 1.380 3.662 0.159 - 4TET C74 141 1.368 3.774 0.239 - 4TET C75 142 1.369 3.761 0.381 - 4TET O8 143 1.364 3.880 0.447 - 4TET C76 144 1.418 3.883 0.581 - 4TET C77 145 1.375 3.633 0.439 - 4TET C78 146 1.382 3.517 0.361 - 4TET C79 147 1.376 3.693 0.015 - 4TET C80 148 1.288 3.789 -0.033 - 4TET C81 149 1.272 3.816 -0.164 - 4TET C82 150 1.362 3.760 -0.255 - 4TET C83 151 1.467 3.672 -0.212 - 4TET C84 152 1.470 3.637 -0.073 - 4TET C85 153 1.558 3.604 -0.303 - 4TET N4 154 1.519 3.461 -0.293 - 4TET C86 155 1.701 3.635 -0.268 - 4TET C87 156 1.504 3.311 0.184 - 4TET C88 157 1.523 3.193 0.110 - 4TET H58 158 1.266 3.222 -0.107 - 4TET H59 159 1.247 3.448 0.022 - 4TET H60 160 1.364 3.875 0.200 - 4TET H61 161 1.523 3.851 0.579 - 4TET H62 162 1.357 3.820 0.646 - 4TET H63 163 1.422 3.982 0.627 - 4TET H64 164 1.382 3.619 0.546 - 4TET H65 165 1.385 3.419 0.408 - 4TET H66 166 1.217 3.831 0.035 - 4TET H67 167 1.187 3.876 -0.190 - 4TET H68 168 1.347 3.785 -0.360 - 4TET H69 169 1.546 3.566 -0.045 - 4TET H70 170 1.535 3.644 -0.402 - 4TET H71 171 1.444 3.434 -0.229 - 4TET H72 172 1.735 3.596 -0.171 - 4TET H73 173 1.717 3.742 -0.256 - 4TET H74 174 1.776 3.589 -0.332 - 4TET H75 175 1.558 3.340 0.273 - 4TET H76 176 1.611 3.137 0.139 - 5CAP C89 177 1.105 2.429 -0.123 - 5CAP O9 178 1.101 2.565 -0.082 - 5CAP H77 179 1.126 2.371 -0.032 - 5CAP H78 180 1.171 2.409 -0.208 - 5CAP H79 181 1.005 2.401 -0.155 - 6CAP C90 182 1.373 3.248 -0.639 - 6CAP C91 183 1.506 3.319 -0.635 - 6CAP C92 184 1.523 3.400 -0.763 - 6CAP C93 185 1.621 3.226 -0.623 - 6CAP O10 186 1.511 3.418 -0.535 - 6CAP C94 187 1.498 3.385 -0.402 - 6CAP O11 188 1.453 3.280 -0.362 - 6CAP H80 189 1.373 3.158 -0.578 - 6CAP H81 190 1.356 3.207 -0.738 - 6CAP H82 191 1.290 3.312 -0.604 - 6CAP H83 192 1.619 3.453 -0.757 - 6CAP H84 193 1.443 3.476 -0.764 - 6CAP H85 194 1.531 3.333 -0.849 - 6CAP H86 195 1.715 3.277 -0.645 - 6CAP H87 196 1.626 3.177 -0.525 - 6CAP H88 197 1.613 3.143 -0.695 - 4.33881 4.33881 4.33881 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190000.0 - 197 - 1TET C1 1 0.943 3.070 0.746 - 1TET O1 2 0.942 3.146 0.833 - 1TET C2 3 1.064 3.069 0.659 - 1TET C3 4 1.151 3.176 0.669 - 1TET C4 5 1.266 3.178 0.594 - 1TET C5 6 1.297 3.077 0.507 - 1TET C6 7 1.416 3.082 0.423 - 1TET C7 8 1.487 2.962 0.379 - 1TET C8 9 1.587 2.981 0.286 - 1TET C9 10 1.616 3.104 0.224 - 1TET O2 11 1.723 3.096 0.143 - 1TET C10 12 1.783 3.213 0.087 - 1TET C11 13 1.548 3.221 0.263 - 1TET C12 14 1.447 3.210 0.358 - 1TET C13 15 1.463 2.828 0.442 - 1TET C14 16 1.454 2.820 0.580 - 1TET C15 17 1.427 2.693 0.643 - 1TET C16 18 1.414 2.574 0.569 - 1TET C17 19 1.420 2.582 0.429 - 1TET C18 20 1.446 2.712 0.362 - 1TET C19 21 1.392 2.462 0.342 - 1TET N1 22 1.517 2.413 0.291 - 1TET C20 23 1.304 2.494 0.220 - 1TET C21 24 1.201 2.976 0.492 - 1TET C22 25 1.086 2.964 0.569 - 1TET H1 26 1.128 3.262 0.732 - 1TET H2 27 1.331 3.266 0.601 - 1TET H3 28 1.647 2.894 0.267 - 1TET H4 29 1.880 3.188 0.044 - 1TET H5 30 1.807 3.285 0.166 - 1TET H6 31 1.722 3.266 0.013 - 1TET H7 32 1.567 3.313 0.210 - 1TET H8 33 1.403 3.304 0.390 - 1TET H9 34 1.459 2.909 0.641 - 1TET H10 35 1.422 2.690 0.752 - 1TET H11 36 1.396 2.477 0.614 - 1TET H12 37 1.459 2.713 0.255 - 1TET H13 38 1.342 2.390 0.408 - 1TET H14 39 1.572 2.473 0.230 - 1TET H15 40 1.219 2.551 0.259 - 1TET H16 41 1.273 2.403 0.167 - 1TET H17 42 1.364 2.557 0.153 - 1TET H18 43 1.211 2.905 0.411 - 1TET H19 44 1.018 2.880 0.558 - 2TET C23 45 1.592 2.306 0.346 - 2TET O3 46 1.549 2.237 0.437 - 2TET C24 47 1.719 2.276 0.281 - 2TET C25 48 1.738 2.280 0.138 - 2TET C26 49 1.867 2.247 0.084 - 2TET C27 50 1.975 2.208 0.168 - 2TET C28 51 2.104 2.174 0.114 - 2TET C29 52 2.181 2.251 0.029 - 2TET C30 53 2.308 2.205 -0.017 - 2TET C31 54 2.364 2.086 0.018 - 2TET O4 55 2.488 2.036 -0.019 - 2TET C32 56 2.576 2.118 -0.101 - 2TET C33 57 2.290 2.015 0.113 - 2TET C34 58 2.162 2.050 0.152 - 2TET C35 59 2.118 2.383 -0.020 - 2TET C36 60 2.130 2.407 -0.158 - 2TET C37 61 2.089 2.532 -0.208 - 2TET C38 62 2.025 2.623 -0.131 - 2TET C39 63 2.010 2.604 0.006 - 2TET C40 64 2.061 2.484 0.063 - 2TET C41 65 1.938 2.698 0.092 - 2TET N2 66 1.817 2.743 0.021 - 2TET C42 67 2.024 2.829 0.106 - 2TET C43 68 1.951 2.195 0.307 - 2TET C44 69 1.821 2.228 0.363 - 2TET H20 70 1.653 2.295 0.072 - 2TET H21 71 1.882 2.258 -0.024 - 2TET H22 72 2.369 2.271 -0.077 - 2TET H23 73 2.588 2.221 -0.064 - 2TET H24 74 2.543 2.133 -0.204 - 2TET H25 75 2.676 2.072 -0.102 - 2TET H26 76 2.337 1.926 0.154 - 2TET H27 77 2.100 1.988 0.215 - 2TET H28 78 2.176 2.334 -0.222 - 2TET H29 79 2.103 2.553 -0.313 - 2TET H30 80 1.988 2.714 -0.179 - 2TET H31 81 2.076 2.463 0.168 - 2TET H32 82 1.916 2.659 0.191 - 2TET H33 83 1.832 2.805 -0.059 - 2TET H34 84 2.129 2.809 0.133 - 2TET H35 85 1.984 2.898 0.181 - 2TET H36 86 2.020 2.876 0.007 - 2TET H37 87 2.030 2.169 0.376 - 2TET H38 88 1.803 2.226 0.470 - 3TET C45 89 1.690 2.686 0.025 - 3TET O5 90 1.673 2.597 0.102 - 3TET C46 91 1.589 2.728 -0.075 - 3TET C47 92 1.470 2.654 -0.088 - 3TET C48 93 1.366 2.692 -0.172 - 3TET C49 94 1.379 2.812 -0.246 - 3TET C50 95 1.266 2.857 -0.327 - 3TET C51 96 1.279 2.930 -0.446 - 3TET C52 97 1.165 2.972 -0.517 - 3TET C53 98 1.032 2.951 -0.469 - 3TET O6 99 0.917 3.011 -0.519 - 3TET C54 100 0.920 3.084 -0.642 - 3TET C55 101 1.025 2.884 -0.349 - 3TET C56 102 1.135 2.831 -0.281 - 3TET C57 103 1.405 2.945 -0.521 - 3TET C58 104 1.489 2.835 -0.550 - 3TET C59 105 1.604 2.847 -0.626 - 3TET C60 106 1.643 2.970 -0.672 - 3TET C61 107 1.565 3.081 -0.645 - 3TET C62 108 1.444 3.066 -0.570 - 3TET C63 109 1.609 3.221 -0.692 - 3TET N3 110 1.554 3.332 -0.611 - 3TET C64 111 1.565 3.238 -0.837 - 3TET C65 112 1.497 2.886 -0.240 - 3TET C66 113 1.602 2.848 -0.150 - 3TET H39 114 1.453 2.562 -0.032 - 3TET H40 115 1.277 2.634 -0.186 - 3TET H41 116 1.175 3.018 -0.614 - 3TET H42 117 0.817 3.086 -0.681 - 3TET H43 118 0.981 3.040 -0.722 - 3TET H44 119 0.946 3.186 -0.618 - 3TET H45 120 0.925 2.877 -0.305 - 3TET H46 121 1.125 2.773 -0.190 - 3TET H47 122 1.460 2.737 -0.512 - 3TET H48 123 1.668 2.762 -0.642 - 3TET H49 124 1.734 2.982 -0.729 - 3TET H50 125 1.388 3.155 -0.544 - 3TET H51 126 1.718 3.216 -0.681 - 3TET H52 127 1.453 3.344 -0.611 - 3TET H53 128 1.566 3.343 -0.870 - 3TET H54 129 1.463 3.201 -0.851 - 3TET H55 130 1.620 3.175 -0.907 - 3TET H56 131 1.507 2.984 -0.288 - 3TET H57 132 1.687 2.916 -0.144 - 4TET C67 133 1.628 3.436 -0.556 - 4TET O7 134 1.746 3.444 -0.583 - 4TET C68 135 1.556 3.520 -0.459 - 4TET C69 136 1.596 3.655 -0.447 - 4TET C70 137 1.531 3.742 -0.357 - 4TET C71 138 1.422 3.696 -0.283 - 4TET C72 139 1.364 3.786 -0.180 - 4TET C73 140 1.229 3.801 -0.160 - 4TET C74 141 1.184 3.882 -0.053 - 4TET C75 142 1.272 3.954 0.032 - 4TET O8 143 1.231 4.035 0.138 - 4TET C76 144 1.105 4.100 0.127 - 4TET C77 145 1.406 3.931 0.009 - 4TET C78 146 1.454 3.853 -0.091 - 4TET C79 147 1.123 3.748 -0.249 - 4TET C80 148 1.010 3.686 -0.194 - 4TET C81 149 0.915 3.629 -0.275 - 4TET C82 150 0.928 3.631 -0.411 - 4TET C83 151 1.038 3.695 -0.468 - 4TET C84 152 1.131 3.760 -0.388 - 4TET C85 153 1.063 3.675 -0.617 - 4TET N4 154 1.165 3.568 -0.615 - 4TET C86 155 1.122 3.798 -0.687 - 4TET C87 156 1.376 3.561 -0.306 - 4TET C88 157 1.445 3.475 -0.388 - 4TET H58 158 1.672 3.687 -0.519 - 4TET H59 159 1.565 3.842 -0.336 - 4TET H60 160 1.079 3.903 -0.046 - 4TET H61 161 1.020 4.041 0.164 - 4TET H62 162 1.090 4.125 0.022 - 4TET H63 163 1.107 4.198 0.175 - 4TET H64 164 1.480 3.975 0.074 - 4TET H65 165 1.561 3.832 -0.099 - 4TET H66 166 0.993 3.681 -0.087 - 4TET H67 167 0.829 3.584 -0.227 - 4TET H68 168 0.850 3.578 -0.463 - 4TET H69 169 1.224 3.796 -0.431 - 4TET H70 170 0.964 3.653 -0.658 - 4TET H71 171 1.224 3.554 -0.534 - 4TET H72 172 1.230 3.808 -0.673 - 4TET H73 173 1.077 3.888 -0.643 - 4TET H74 174 1.103 3.783 -0.794 - 4TET H75 175 1.291 3.520 -0.253 - 4TET H76 176 1.410 3.372 -0.389 - 5CAP C89 177 0.738 2.981 0.815 - 5CAP O9 178 0.839 2.982 0.710 - 5CAP H77 179 0.652 2.922 0.784 - 5CAP H78 180 0.703 3.082 0.832 - 5CAP H79 181 0.781 2.933 0.904 - 6CAP C90 182 1.069 3.257 -0.928 - 6CAP C91 183 1.112 3.403 -0.955 - 6CAP C92 184 1.013 3.467 -1.048 - 6CAP C93 185 1.248 3.412 -1.019 - 6CAP O10 186 1.106 3.481 -0.831 - 6CAP C94 187 1.184 3.481 -0.718 - 6CAP O11 188 1.284 3.410 -0.703 - 6CAP H80 189 0.963 3.246 -0.902 - 6CAP H81 190 1.130 3.201 -0.857 - 6CAP H82 191 1.074 3.201 -1.022 - 6CAP H83 192 1.002 3.410 -1.141 - 6CAP H84 193 1.042 3.569 -1.074 - 6CAP H85 194 0.914 3.472 -1.002 - 6CAP H86 195 1.326 3.376 -0.951 - 6CAP H87 196 1.245 3.358 -1.114 - 6CAP H88 197 1.277 3.516 -1.035 - 4.33796 4.33796 4.33796 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214000.0 - 197 - 1TET C1 1 1.122 1.988 0.203 - 1TET O1 2 1.184 1.946 0.108 - 1TET C2 3 1.182 2.098 0.292 - 1TET C3 4 1.311 2.151 0.274 - 1TET C4 5 1.367 2.239 0.364 - 1TET C5 6 1.292 2.290 0.474 - 1TET C6 7 1.344 2.401 0.555 - 1TET C7 8 1.433 2.505 0.515 - 1TET C8 9 1.472 2.606 0.605 - 1TET C9 10 1.448 2.603 0.741 - 1TET O2 11 1.504 2.701 0.818 - 1TET C10 12 1.450 2.707 0.950 - 1TET C11 13 1.366 2.501 0.780 - 1TET C12 14 1.314 2.404 0.689 - 1TET C13 15 1.477 2.530 0.372 - 1TET C14 16 1.377 2.539 0.266 - 1TET C15 17 1.421 2.564 0.134 - 1TET C16 18 1.554 2.595 0.110 - 1TET C17 19 1.656 2.575 0.204 - 1TET C18 20 1.613 2.555 0.340 - 1TET C19 21 1.799 2.593 0.168 - 1TET N1 22 1.804 2.738 0.129 - 1TET C20 23 1.844 2.496 0.058 - 1TET C21 24 1.163 2.241 0.494 - 1TET C22 25 1.112 2.147 0.408 - 1TET H1 26 1.372 2.118 0.191 - 1TET H2 27 1.471 2.271 0.354 - 1TET H3 28 1.544 2.681 0.575 - 1TET H4 29 1.466 2.619 1.013 - 1TET H5 30 1.341 2.711 0.941 - 1TET H6 31 1.485 2.799 0.999 - 1TET H7 32 1.330 2.489 0.882 - 1TET H8 33 1.257 2.321 0.731 - 1TET H9 34 1.271 2.520 0.282 - 1TET H10 35 1.347 2.558 0.056 - 1TET H11 36 1.585 2.617 0.009 - 1TET H12 37 1.690 2.559 0.417 - 1TET H13 38 1.859 2.576 0.258 - 1TET H14 39 1.743 2.765 0.053 - 1TET H15 40 1.839 2.388 0.078 - 1TET H16 41 1.949 2.519 0.044 - 1TET H17 42 1.794 2.509 -0.039 - 1TET H18 43 1.101 2.265 0.580 - 1TET H19 44 1.013 2.105 0.418 - 2TET C23 45 1.854 2.841 0.204 - 2TET O3 46 1.925 2.827 0.302 - 2TET C24 47 1.818 2.974 0.163 - 2TET C25 48 1.889 3.089 0.194 - 2TET C26 49 1.853 3.218 0.158 - 2TET C27 50 1.736 3.232 0.086 - 2TET C28 51 1.694 3.367 0.045 - 2TET C29 52 1.563 3.418 0.065 - 2TET C30 53 1.536 3.550 0.024 - 2TET C31 54 1.633 3.628 -0.038 - 2TET O4 55 1.614 3.759 -0.066 - 2TET C32 56 1.521 3.832 0.009 - 2TET C33 57 1.754 3.574 -0.071 - 2TET C34 58 1.790 3.442 -0.019 - 2TET C35 59 1.457 3.339 0.122 - 2TET C36 60 1.470 3.295 0.258 - 2TET C37 61 1.356 3.255 0.322 - 2TET C38 62 1.239 3.241 0.259 - 2TET C39 63 1.225 3.272 0.121 - 2TET C40 64 1.336 3.334 0.059 - 2TET C41 65 1.100 3.256 0.053 - 2TET N2 66 1.108 3.211 -0.085 - 2TET C42 67 1.012 3.382 0.059 - 2TET C43 68 1.662 3.122 0.041 - 2TET C44 69 1.701 2.994 0.083 - 2TET H20 70 1.970 3.075 0.266 - 2TET H21 71 1.919 3.297 0.193 - 2TET H22 72 1.440 3.596 0.047 - 2TET H23 73 1.524 3.830 0.118 - 2TET H24 74 1.423 3.794 -0.019 - 2TET H25 75 1.533 3.937 -0.020 - 2TET H26 76 1.836 3.622 -0.125 - 2TET H27 77 1.890 3.403 -0.040 - 2TET H28 78 1.562 3.309 0.312 - 2TET H29 79 1.364 3.228 0.427 - 2TET H30 80 1.151 3.207 0.313 - 2TET H31 81 1.332 3.381 -0.039 - 2TET H32 82 1.042 3.183 0.110 - 2TET H33 83 1.157 3.273 -0.148 - 2TET H34 84 0.913 3.368 0.014 - 2TET H35 85 1.064 3.465 0.013 - 2TET H36 86 0.986 3.409 0.162 - 2TET H37 87 1.582 3.139 -0.030 - 2TET H38 88 1.633 2.915 0.051 - 3TET C45 89 1.083 3.084 -0.125 - 3TET O5 90 1.034 3.005 -0.042 - 3TET C46 91 1.083 3.041 -0.266 - 3TET C47 92 1.078 2.907 -0.304 - 3TET C48 93 1.096 2.864 -0.437 - 3TET C49 94 1.126 2.954 -0.535 - 3TET C50 95 1.163 2.915 -0.665 - 3TET C51 96 1.261 2.815 -0.696 - 3TET C52 97 1.300 2.790 -0.825 - 3TET C53 98 1.229 2.863 -0.928 - 3TET O6 99 1.256 2.840 -1.063 - 3TET C54 100 1.271 2.699 -1.099 - 3TET C55 101 1.136 2.967 -0.906 - 3TET C56 102 1.106 2.993 -0.770 - 3TET C57 103 1.309 2.716 -0.602 - 3TET C58 104 1.242 2.589 -0.590 - 3TET C59 105 1.281 2.496 -0.492 - 3TET C60 106 1.391 2.517 -0.410 - 3TET C61 107 1.456 2.641 -0.420 - 3TET C62 108 1.415 2.741 -0.513 - 3TET C63 109 1.580 2.664 -0.326 - 3TET N3 110 1.642 2.794 -0.346 - 3TET C64 111 1.689 2.565 -0.362 - 3TET C65 112 1.150 3.087 -0.498 - 3TET C66 113 1.125 3.131 -0.366 - 3TET H39 114 1.055 2.832 -0.230 - 3TET H40 115 1.079 2.759 -0.453 - 3TET H41 116 1.365 2.708 -0.855 - 3TET H42 117 1.189 2.640 -1.057 - 3TET H43 118 1.370 2.664 -1.069 - 3TET H44 119 1.273 2.683 -1.208 - 3TET H45 120 1.085 3.035 -0.975 - 3TET H46 121 1.026 3.064 -0.747 - 3TET H47 122 1.153 2.568 -0.647 - 3TET H48 123 1.222 2.406 -0.478 - 3TET H49 124 1.419 2.441 -0.337 - 3TET H50 125 1.457 2.842 -0.512 - 3TET H51 126 1.550 2.642 -0.222 - 3TET H52 127 1.651 2.828 -0.442 - 3TET H53 128 1.763 2.555 -0.282 - 3TET H54 129 1.747 2.605 -0.445 - 3TET H55 130 1.648 2.468 -0.393 - 3TET H56 131 1.190 3.155 -0.573 - 3TET H57 132 1.145 3.235 -0.343 - 4TET C67 133 1.734 2.853 -0.262 - 4TET O7 134 1.762 2.788 -0.158 - 4TET C68 135 1.798 2.981 -0.297 - 4TET C69 136 1.767 3.051 -0.415 - 4TET C70 137 1.830 3.172 -0.444 - 4TET C71 138 1.919 3.231 -0.354 - 4TET C72 139 1.990 3.363 -0.391 - 4TET C73 140 1.927 3.467 -0.463 - 4TET C74 141 2.005 3.587 -0.490 - 4TET C75 142 2.132 3.605 -0.443 - 4TET O8 143 2.206 3.719 -0.470 - 4TET C76 144 2.230 3.790 -0.343 - 4TET C77 145 2.187 3.497 -0.371 - 4TET C78 146 2.119 3.382 -0.351 - 4TET C79 147 1.783 3.467 -0.500 - 4TET C80 148 1.746 3.491 -0.635 - 4TET C81 149 1.616 3.483 -0.676 - 4TET C82 150 1.513 3.443 -0.590 - 4TET C83 151 1.542 3.421 -0.456 - 4TET C84 152 1.678 3.442 -0.412 - 4TET C85 153 1.436 3.375 -0.355 - 4TET N4 154 1.406 3.490 -0.272 - 4TET C86 155 1.481 3.259 -0.269 - 4TET C87 156 1.955 3.155 -0.239 - 4TET C88 157 1.894 3.036 -0.211 - 4TET H58 158 1.691 3.012 -0.481 - 4TET H59 159 1.810 3.222 -0.537 - 4TET H60 160 1.965 3.666 -0.552 - 4TET H61 161 2.140 3.839 -0.302 - 4TET H62 162 2.308 3.863 -0.363 - 4TET H63 163 2.259 3.721 -0.264 - 4TET H64 164 2.288 3.506 -0.332 - 4TET H65 165 2.173 3.310 -0.288 - 4TET H66 166 1.820 3.528 -0.705 - 4TET H67 167 1.605 3.517 -0.779 - 4TET H68 168 1.414 3.440 -0.631 - 4TET H69 169 1.717 3.418 -0.314 - 4TET H70 170 1.356 3.342 -0.423 - 4TET H71 171 1.479 3.561 -0.266 - 4TET H72 172 1.400 3.220 -0.206 - 4TET H73 173 1.561 3.286 -0.199 - 4TET H74 174 1.520 3.174 -0.324 - 4TET H75 175 2.024 3.197 -0.168 - 4TET H76 176 1.923 2.982 -0.121 - 5CAP C89 177 0.913 1.918 0.108 - 5CAP O9 178 0.997 1.957 0.226 - 5CAP H77 179 0.925 1.811 0.091 - 5CAP H78 180 0.945 1.966 0.016 - 5CAP H79 181 0.809 1.945 0.130 - 6CAP C90 182 1.025 3.709 -0.186 - 6CAP C91 183 1.159 3.748 -0.250 - 6CAP C92 184 1.190 3.895 -0.209 - 6CAP C93 185 1.144 3.758 -0.404 - 6CAP O10 186 1.273 3.672 -0.216 - 6CAP C94 187 1.279 3.542 -0.258 - 6CAP O11 188 1.179 3.469 -0.273 - 6CAP H80 189 0.981 3.618 -0.228 - 6CAP H81 190 0.953 3.791 -0.195 - 6CAP H82 191 1.034 3.691 -0.079 - 6CAP H83 192 1.101 3.958 -0.219 - 6CAP H84 193 1.273 3.933 -0.271 - 6CAP H85 194 1.227 3.901 -0.107 - 6CAP H86 195 1.139 3.658 -0.447 - 6CAP H87 196 1.057 3.810 -0.444 - 6CAP H88 197 1.233 3.810 -0.440 - 4.33692 4.33692 4.33692 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216000.0 - 197 - 1TET C1 1 1.000 2.263 0.760 - 1TET O1 2 0.890 2.249 0.720 - 1TET C2 3 1.031 2.380 0.849 - 1TET C3 4 0.931 2.454 0.908 - 1TET C4 5 0.962 2.573 0.985 - 1TET C5 6 1.099 2.610 0.995 - 1TET C6 7 1.127 2.736 1.073 - 1TET C7 8 1.214 2.837 1.022 - 1TET C8 9 1.242 2.942 1.105 - 1TET C9 10 1.199 2.953 1.241 - 1TET O2 11 1.237 3.060 1.319 - 1TET C10 12 1.154 3.091 1.431 - 1TET C11 13 1.117 2.846 1.288 - 1TET C12 14 1.088 2.739 1.206 - 1TET C13 15 1.259 2.850 0.878 - 1TET C14 16 1.179 2.819 0.767 - 1TET C15 17 1.227 2.835 0.639 - 1TET C16 18 1.362 2.873 0.607 - 1TET C17 19 1.443 2.905 0.717 - 1TET C18 20 1.391 2.888 0.849 - 1TET C19 21 1.587 2.948 0.701 - 1TET N1 22 1.601 3.051 0.600 - 1TET C20 23 1.667 2.828 0.643 - 1TET C21 24 1.196 2.529 0.939 - 1TET C22 25 1.163 2.416 0.866 - 1TET H1 26 0.825 2.433 0.890 - 1TET H2 27 0.886 2.640 1.025 - 1TET H3 28 1.310 3.018 1.068 - 1TET H4 29 1.049 3.070 1.414 - 1TET H5 30 1.165 3.198 1.449 - 1TET H6 31 1.183 3.032 1.518 - 1TET H7 32 1.087 2.842 1.392 - 1TET H8 33 1.027 2.656 1.241 - 1TET H9 34 1.082 2.773 0.778 - 1TET H10 35 1.159 2.822 0.555 - 1TET H11 36 1.386 2.880 0.502 - 1TET H12 37 1.467 2.903 0.926 - 1TET H13 38 1.628 2.981 0.796 - 1TET H14 39 1.596 3.022 0.503 - 1TET H15 40 1.608 2.774 0.568 - 1TET H16 41 1.682 2.757 0.725 - 1TET H17 42 1.762 2.861 0.602 - 1TET H18 43 1.299 2.558 0.961 - 1TET H19 44 1.238 2.364 0.808 - 2TET C23 45 1.597 3.187 0.617 - 2TET O3 46 1.597 3.231 0.728 - 2TET C24 47 1.608 3.269 0.495 - 2TET C25 48 1.678 3.212 0.383 - 2TET C26 49 1.676 3.283 0.267 - 2TET C27 50 1.615 3.405 0.252 - 2TET C28 51 1.609 3.480 0.124 - 2TET C29 52 1.551 3.421 0.004 - 2TET C30 53 1.542 3.504 -0.110 - 2TET C31 54 1.587 3.637 -0.115 - 2TET O4 55 1.590 3.724 -0.224 - 2TET C32 56 1.510 3.692 -0.335 - 2TET C33 57 1.634 3.694 0.002 - 2TET C34 58 1.647 3.613 0.116 - 2TET C35 59 1.513 3.283 -0.011 - 2TET C36 60 1.407 3.235 0.074 - 2TET C37 61 1.354 3.109 0.059 - 2TET C38 62 1.414 3.027 -0.042 - 2TET C39 63 1.518 3.073 -0.125 - 2TET C40 64 1.565 3.204 -0.109 - 2TET C41 65 1.576 2.997 -0.241 - 2TET N2 66 1.478 2.996 -0.344 - 2TET C42 67 1.607 2.852 -0.197 - 2TET C43 68 1.549 3.465 0.361 - 2TET C44 69 1.549 3.392 0.480 - 2TET H20 70 1.717 3.111 0.384 - 2TET H21 71 1.732 3.247 0.181 - 2TET H22 72 1.501 3.457 -0.199 - 2TET H23 73 1.557 3.610 -0.391 - 2TET H24 74 1.505 3.786 -0.389 - 2TET H25 75 1.412 3.662 -0.297 - 2TET H26 76 1.668 3.797 0.007 - 2TET H27 77 1.689 3.666 0.202 - 2TET H28 78 1.367 3.312 0.139 - 2TET H29 79 1.269 3.071 0.116 - 2TET H30 80 1.376 2.928 -0.065 - 2TET H31 81 1.641 3.239 -0.178 - 2TET H32 82 1.668 3.044 -0.275 - 2TET H33 83 1.382 3.012 -0.317 - 2TET H34 84 1.520 2.786 -0.201 - 2TET H35 85 1.646 2.856 -0.094 - 2TET H36 86 1.680 2.804 -0.264 - 2TET H37 87 1.509 3.566 0.353 - 2TET H38 88 1.490 3.433 0.562 - 3TET C45 89 1.512 2.985 -0.480 - 3TET O5 90 1.626 2.950 -0.514 - 3TET C46 91 1.404 2.998 -0.579 - 3TET C47 92 1.286 3.072 -0.545 - 3TET C48 93 1.184 3.078 -0.637 - 3TET C49 94 1.189 3.016 -0.768 - 3TET C50 95 1.072 3.015 -0.863 - 3TET C51 96 1.082 3.045 -1.009 - 3TET C52 97 0.966 3.047 -1.088 - 3TET C53 98 0.842 3.030 -1.034 - 3TET O6 99 0.729 3.012 -1.110 - 3TET C54 100 0.723 3.112 -1.215 - 3TET C55 101 0.828 2.999 -0.901 - 3TET C56 102 0.938 2.998 -0.819 - 3TET C57 103 1.201 3.080 -1.073 - 3TET C58 104 1.247 3.003 -1.182 - 3TET C59 105 1.370 3.039 -1.249 - 3TET C60 106 1.441 3.147 -1.210 - 3TET C61 107 1.400 3.221 -1.096 - 3TET C62 108 1.283 3.184 -1.028 - 3TET C63 109 1.478 3.345 -1.058 - 3TET N3 110 1.520 3.347 -0.925 - 3TET C64 111 1.383 3.461 -1.092 - 3TET C65 112 1.307 2.946 -0.797 - 3TET C66 113 1.409 2.938 -0.707 - 3TET H39 114 1.274 3.125 -0.450 - 3TET H40 115 1.098 3.135 -0.607 - 3TET H41 116 0.986 3.056 -1.195 - 3TET H42 117 0.745 3.212 -1.177 - 3TET H43 118 0.618 3.107 -1.244 - 3TET H44 119 0.791 3.088 -1.297 - 3TET H45 120 0.730 2.986 -0.858 - 3TET H46 121 0.906 2.988 -0.716 - 3TET H47 122 1.195 2.914 -1.215 - 3TET H48 123 1.402 2.978 -1.333 - 3TET H49 124 1.527 3.176 -1.267 - 3TET H50 125 1.252 3.254 -0.951 - 3TET H51 126 1.568 3.353 -1.120 - 3TET H52 127 1.528 3.255 -0.881 - 3TET H53 128 1.292 3.455 -1.031 - 3TET H54 129 1.351 3.455 -1.197 - 3TET H55 130 1.427 3.558 -1.071 - 3TET H56 131 1.309 2.904 -0.897 - 3TET H57 132 1.500 2.880 -0.723 - 4TET C67 133 1.613 3.435 -0.866 - 4TET O7 134 1.636 3.536 -0.930 - 4TET C68 135 1.686 3.415 -0.740 - 4TET C69 136 1.655 3.305 -0.656 - 4TET C70 137 1.721 3.299 -0.534 - 4TET C71 138 1.823 3.386 -0.489 - 4TET C72 139 1.877 3.372 -0.357 - 4TET C73 140 1.935 3.249 -0.317 - 4TET C74 141 1.959 3.227 -0.180 - 4TET C75 142 1.954 3.325 -0.088 - 4TET O8 143 1.998 3.287 0.038 - 4TET C76 144 2.018 3.386 0.139 - 4TET C77 145 1.910 3.453 -0.129 - 4TET C78 146 1.873 3.478 -0.263 - 4TET C79 147 1.977 3.141 -0.407 - 4TET C80 148 2.044 3.169 -0.529 - 4TET C81 149 2.087 3.065 -0.618 - 4TET C82 150 2.061 2.929 -0.580 - 4TET C83 151 1.991 2.901 -0.464 - 4TET C84 152 1.966 3.005 -0.378 - 4TET C85 153 1.953 2.752 -0.433 - 4TET N4 154 1.814 2.740 -0.479 - 4TET C86 155 1.970 2.709 -0.285 - 4TET C87 156 1.848 3.497 -0.572 - 4TET C88 157 1.781 3.509 -0.693 - 4TET H58 158 1.592 3.223 -0.689 - 4TET H59 159 1.694 3.211 -0.475 - 4TET H60 160 2.004 3.131 -0.153 - 4TET H61 161 2.077 3.469 0.100 - 4TET H62 162 2.067 3.338 0.224 - 4TET H63 163 1.924 3.433 0.172 - 4TET H64 164 1.900 3.534 -0.058 - 4TET H65 165 1.839 3.578 -0.289 - 4TET H66 166 2.059 3.272 -0.554 - 4TET H67 167 2.141 3.087 -0.711 - 4TET H68 168 2.073 2.844 -0.646 - 4TET H69 169 1.925 2.970 -0.283 - 4TET H70 170 2.011 2.685 -0.498 - 4TET H71 171 1.766 2.818 -0.523 - 4TET H72 172 2.061 2.751 -0.243 - 4TET H73 173 1.977 2.601 -0.281 - 4TET H74 174 1.883 2.745 -0.229 - 4TET H75 175 1.912 3.574 -0.533 - 4TET H76 176 1.793 3.600 -0.751 - 5CAP C89 177 1.087 2.078 0.632 - 5CAP O9 178 1.109 2.186 0.721 - 5CAP H77 179 1.105 2.110 0.528 - 5CAP H78 180 0.990 2.027 0.638 - 5CAP H79 181 1.165 2.003 0.641 - 6CAP C90 182 1.499 2.486 -0.476 - 6CAP C91 183 1.547 2.540 -0.616 - 6CAP C92 184 1.426 2.599 -0.692 - 6CAP C93 185 1.600 2.423 -0.702 - 6CAP O10 186 1.639 2.647 -0.589 - 6CAP C94 187 1.755 2.628 -0.519 - 6CAP O11 188 1.807 2.519 -0.498 - 6CAP H80 189 1.583 2.440 -0.424 - 6CAP H81 190 1.412 2.420 -0.485 - 6CAP H82 191 1.464 2.565 -0.410 - 6CAP H83 192 1.446 2.642 -0.790 - 6CAP H84 193 1.371 2.671 -0.631 - 6CAP H85 194 1.356 2.516 -0.707 - 6CAP H86 195 1.648 2.468 -0.789 - 6CAP H87 196 1.675 2.358 -0.654 - 6CAP H88 197 1.516 2.364 -0.739 - 4.34109 4.34109 4.34109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224000.0 - 197 - 1TET C1 1 1.139 2.206 0.957 - 1TET O1 2 1.048 2.123 0.951 - 1TET C2 3 1.120 2.343 0.909 - 1TET C3 4 1.001 2.376 0.834 - 1TET C4 5 0.990 2.510 0.789 - 1TET C5 6 1.089 2.606 0.811 - 1TET C6 7 1.081 2.738 0.766 - 1TET C7 8 1.193 2.812 0.711 - 1TET C8 9 1.172 2.951 0.694 - 1TET C9 10 1.047 3.011 0.716 - 1TET O2 11 1.036 3.149 0.703 - 1TET C10 12 0.981 3.224 0.801 - 1TET C11 13 0.939 2.932 0.756 - 1TET C12 14 0.958 2.799 0.776 - 1TET C13 15 1.322 2.741 0.678 - 1TET C14 16 1.326 2.616 0.615 - 1TET C15 17 1.450 2.549 0.601 - 1TET C16 18 1.570 2.607 0.642 - 1TET C17 19 1.570 2.736 0.694 - 1TET C18 20 1.446 2.804 0.711 - 1TET C19 21 1.686 2.809 0.753 - 1TET N1 22 1.731 2.915 0.662 - 1TET C20 23 1.807 2.722 0.788 - 1TET C21 24 1.204 2.570 0.889 - 1TET C22 25 1.216 2.439 0.939 - 1TET H1 26 0.927 2.302 0.806 - 1TET H2 27 0.904 2.540 0.730 - 1TET H3 28 1.256 3.012 0.662 - 1TET H4 29 0.879 3.197 0.835 - 1TET H5 30 0.979 3.326 0.761 - 1TET H6 31 1.046 3.224 0.889 - 1TET H7 32 0.843 2.980 0.778 - 1TET H8 33 0.873 2.744 0.815 - 1TET H9 34 1.235 2.574 0.573 - 1TET H10 35 1.454 2.451 0.556 - 1TET H11 36 1.666 2.558 0.631 - 1TET H12 37 1.446 2.901 0.759 - 1TET H13 38 1.660 2.848 0.853 - 1TET H14 39 1.775 2.892 0.572 - 1TET H15 40 1.882 2.777 0.845 - 1TET H16 41 1.862 2.688 0.700 - 1TET H17 42 1.784 2.637 0.854 - 1TET H18 43 1.268 2.650 0.922 - 1TET H19 44 1.296 2.416 1.008 - 2TET C23 45 1.697 3.048 0.680 - 2TET O3 46 1.674 3.084 0.795 - 2TET C24 47 1.721 3.140 0.568 - 2TET C25 48 1.750 3.092 0.435 - 2TET C26 49 1.771 3.176 0.323 - 2TET C27 50 1.770 3.313 0.345 - 2TET C28 51 1.787 3.415 0.231 - 2TET C29 52 1.735 3.397 0.102 - 2TET C30 53 1.782 3.485 -0.002 - 2TET C31 54 1.857 3.599 0.025 - 2TET O4 55 1.899 3.677 -0.084 - 2TET C32 56 1.861 3.816 -0.063 - 2TET C33 57 1.888 3.622 0.155 - 2TET C34 58 1.863 3.530 0.257 - 2TET C35 59 1.636 3.296 0.059 - 2TET C36 60 1.527 3.261 0.139 - 2TET C37 61 1.436 3.164 0.098 - 2TET C38 62 1.449 3.100 -0.026 - 2TET C39 63 1.564 3.130 -0.109 - 2TET C40 64 1.647 3.229 -0.067 - 2TET C41 65 1.586 3.062 -0.240 - 2TET N2 66 1.465 3.078 -0.320 - 2TET C42 67 1.604 2.911 -0.215 - 2TET C43 68 1.745 3.368 0.477 - 2TET C44 69 1.724 3.278 0.582 - 2TET H20 70 1.755 2.984 0.420 - 2TET H21 71 1.791 3.134 0.226 - 2TET H22 72 1.760 3.477 -0.109 - 2TET H23 73 1.901 3.884 -0.140 - 2TET H24 74 1.903 3.856 0.029 - 2TET H25 75 1.752 3.823 -0.057 - 2TET H26 76 1.950 3.708 0.181 - 2TET H27 77 1.902 3.542 0.358 - 2TET H28 78 1.512 3.304 0.238 - 2TET H29 79 1.351 3.143 0.162 - 2TET H30 80 1.373 3.032 -0.062 - 2TET H31 81 1.736 3.254 -0.125 - 2TET H32 82 1.669 3.106 -0.294 - 2TET H33 83 1.381 3.105 -0.269 - 2TET H34 84 1.505 2.868 -0.201 - 2TET H35 85 1.669 2.903 -0.127 - 2TET H36 86 1.656 2.858 -0.296 - 2TET H37 87 1.736 3.475 0.497 - 2TET H38 88 1.707 3.332 0.675 - 3TET C45 89 1.469 3.053 -0.460 - 3TET O5 90 1.561 2.987 -0.505 - 3TET C46 91 1.342 3.072 -0.535 - 3TET C47 92 1.245 3.154 -0.487 - 3TET C48 93 1.121 3.167 -0.550 - 3TET C49 94 1.099 3.093 -0.668 - 3TET C50 95 0.976 3.105 -0.743 - 3TET C51 96 0.958 3.157 -0.871 - 3TET C52 97 0.834 3.165 -0.922 - 3TET C53 98 0.714 3.139 -0.852 - 3TET O6 99 0.599 3.148 -0.927 - 3TET C54 100 0.478 3.134 -0.850 - 3TET C55 101 0.733 3.080 -0.725 - 3TET C56 102 0.865 3.063 -0.674 - 3TET C57 103 1.066 3.191 -0.962 - 3TET C58 104 1.069 3.140 -1.094 - 3TET C59 105 1.167 3.171 -1.187 - 3TET C60 106 1.258 3.270 -1.156 - 3TET C61 107 1.248 3.335 -1.028 - 3TET C62 108 1.162 3.288 -0.929 - 3TET C63 109 1.344 3.452 -0.999 - 3TET N3 110 1.440 3.418 -0.900 - 3TET C64 111 1.261 3.575 -0.943 - 3TET C65 112 1.203 3.020 -0.726 - 3TET C66 113 1.321 3.004 -0.658 - 3TET H39 114 1.262 3.201 -0.390 - 3TET H40 115 1.045 3.237 -0.519 - 3TET H41 116 0.836 3.199 -1.026 - 3TET H42 117 0.479 3.185 -0.754 - 3TET H43 118 0.453 3.030 -0.828 - 3TET H44 119 0.404 3.181 -0.915 - 3TET H45 120 0.648 3.041 -0.671 - 3TET H46 121 0.874 3.018 -0.576 - 3TET H47 122 0.989 3.078 -1.131 - 3TET H48 123 1.169 3.128 -1.287 - 3TET H49 124 1.322 3.301 -1.238 - 3TET H50 125 1.170 3.331 -0.830 - 3TET H51 126 1.389 3.482 -1.093 - 3TET H52 127 1.411 3.357 -0.824 - 3TET H53 128 1.188 3.604 -1.018 - 3TET H54 129 1.333 3.657 -0.927 - 3TET H55 130 1.217 3.554 -0.846 - 3TET H56 131 1.196 2.972 -0.824 - 3TET H57 132 1.396 2.934 -0.694 - 4TET C67 133 1.561 3.480 -0.875 - 4TET O7 134 1.589 3.567 -0.950 - 4TET C68 135 1.644 3.447 -0.761 - 4TET C69 136 1.623 3.329 -0.685 - 4TET C70 137 1.710 3.300 -0.577 - 4TET C71 138 1.828 3.375 -0.555 - 4TET C72 139 1.911 3.335 -0.439 - 4TET C73 140 1.958 3.203 -0.414 - 4TET C74 141 2.034 3.180 -0.300 - 4TET C75 142 2.061 3.278 -0.203 - 4TET O8 143 2.117 3.228 -0.088 - 4TET C76 144 2.098 3.304 0.035 - 4TET C77 145 2.012 3.402 -0.229 - 4TET C78 146 1.940 3.434 -0.348 - 4TET C79 147 1.948 3.097 -0.516 - 4TET C80 148 1.986 3.123 -0.651 - 4TET C81 149 1.971 3.021 -0.749 - 4TET C82 150 1.921 2.898 -0.713 - 4TET C83 151 1.890 2.865 -0.583 - 4TET C84 152 1.902 2.965 -0.484 - 4TET C85 153 1.843 2.730 -0.550 - 4TET N4 154 1.700 2.727 -0.529 - 4TET C86 155 1.920 2.666 -0.429 - 4TET C87 156 1.852 3.489 -0.630 - 4TET C88 157 1.758 3.518 -0.729 - 4TET H58 158 1.539 3.267 -0.710 - 4TET H59 159 1.687 3.214 -0.513 - 4TET H60 160 2.075 3.080 -0.283 - 4TET H61 161 1.995 3.336 0.051 - 4TET H62 162 2.167 3.388 0.040 - 4TET H63 163 2.119 3.240 0.122 - 4TET H64 164 2.035 3.482 -0.158 - 4TET H65 165 1.905 3.537 -0.353 - 4TET H66 166 2.030 3.219 -0.673 - 4TET H67 167 1.999 3.039 -0.852 - 4TET H68 168 1.918 2.821 -0.789 - 4TET H69 169 1.869 2.946 -0.383 - 4TET H70 170 1.872 2.666 -0.634 - 4TET H71 171 1.651 2.815 -0.531 - 4TET H72 172 1.897 2.559 -0.432 - 4TET H73 173 1.898 2.712 -0.333 - 4TET H74 174 2.026 2.680 -0.452 - 4TET H75 175 1.944 3.546 -0.624 - 4TET H76 176 1.785 3.600 -0.794 - 5CAP C89 177 1.279 2.060 1.088 - 5CAP O9 178 1.259 2.176 1.010 - 5CAP H77 179 1.233 2.069 1.186 - 5CAP H78 180 1.387 2.048 1.103 - 5CAP H79 181 1.243 1.966 1.043 - 6CAP C90 182 1.376 2.445 -0.514 - 6CAP C91 183 1.403 2.542 -0.629 - 6CAP C92 184 1.279 2.615 -0.668 - 6CAP C93 185 1.453 2.467 -0.757 - 6CAP O10 186 1.497 2.645 -0.592 - 6CAP C94 187 1.625 2.616 -0.563 - 6CAP O11 188 1.686 2.509 -0.584 - 6CAP H80 189 1.321 2.501 -0.437 - 6CAP H81 190 1.469 2.405 -0.473 - 6CAP H82 191 1.322 2.356 -0.547 - 6CAP H83 192 1.203 2.542 -0.700 - 6CAP H84 193 1.296 2.681 -0.753 - 6CAP H85 194 1.233 2.672 -0.586 - 6CAP H86 195 1.371 2.419 -0.809 - 6CAP H87 196 1.501 2.542 -0.821 - 6CAP H88 197 1.528 2.389 -0.739 - 4.33137 4.33137 4.33137 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226000.0 - 197 - 1TET C1 1 0.998 2.603 0.019 - 1TET O1 2 0.908 2.542 0.071 - 1TET C2 3 1.013 2.742 0.065 - 1TET C3 4 0.976 2.781 0.196 - 1TET C4 5 0.985 2.919 0.236 - 1TET C5 6 1.022 3.018 0.144 - 1TET C6 7 1.046 3.160 0.179 - 1TET C7 8 1.133 3.209 0.282 - 1TET C8 9 1.140 3.351 0.291 - 1TET C9 10 1.074 3.436 0.210 - 1TET O2 11 1.098 3.567 0.241 - 1TET C10 12 1.055 3.666 0.141 - 1TET C11 13 0.991 3.385 0.113 - 1TET C12 14 0.974 3.248 0.100 - 1TET C13 15 1.213 3.126 0.380 - 1TET C14 16 1.228 3.172 0.512 - 1TET C15 17 1.315 3.100 0.597 - 1TET C16 18 1.380 2.987 0.553 - 1TET C17 19 1.369 2.940 0.425 - 1TET C18 20 1.287 3.011 0.335 - 1TET C19 21 1.444 2.814 0.387 - 1TET N1 22 1.554 2.842 0.294 - 1TET C20 23 1.345 2.713 0.324 - 1TET C21 24 1.049 2.979 0.013 - 1TET C22 25 1.053 2.846 -0.023 - 1TET H1 26 0.952 2.700 0.265 - 1TET H2 27 0.986 2.946 0.342 - 1TET H3 28 1.212 3.397 0.358 - 1TET H4 29 1.092 3.634 0.044 - 1TET H5 30 1.094 3.766 0.164 - 1TET H6 31 0.947 3.664 0.119 - 1TET H7 32 0.933 3.456 0.055 - 1TET H8 33 0.893 3.215 0.037 - 1TET H9 34 1.170 3.256 0.549 - 1TET H10 35 1.325 3.134 0.700 - 1TET H11 36 1.432 2.926 0.628 - 1TET H12 37 1.292 2.975 0.232 - 1TET H13 38 1.481 2.766 0.479 - 1TET H14 39 1.533 2.880 0.201 - 1TET H15 40 1.387 2.615 0.300 - 1TET H16 41 1.304 2.747 0.229 - 1TET H17 42 1.265 2.705 0.399 - 1TET H18 43 1.084 3.055 -0.056 - 1TET H19 44 1.094 2.820 -0.120 - 2TET C23 45 1.687 2.841 0.328 - 2TET O3 46 1.719 2.811 0.443 - 2TET C24 47 1.795 2.856 0.226 - 2TET C25 48 1.767 2.836 0.084 - 2TET C26 49 1.872 2.857 -0.012 - 2TET C27 50 1.998 2.888 0.037 - 2TET C28 51 2.103 2.927 -0.057 - 2TET C29 52 2.143 2.852 -0.168 - 2TET C30 53 2.251 2.899 -0.249 - 2TET C31 54 2.316 3.019 -0.228 - 2TET O4 55 2.414 3.048 -0.314 - 2TET C32 56 2.515 3.134 -0.258 - 2TET C33 57 2.271 3.089 -0.118 - 2TET C34 58 2.164 3.048 -0.036 - 2TET C35 59 2.087 2.712 -0.207 - 2TET C36 60 2.072 2.616 -0.103 - 2TET C37 61 2.032 2.486 -0.136 - 2TET C38 62 1.999 2.450 -0.268 - 2TET C39 63 2.009 2.547 -0.369 - 2TET C40 64 2.044 2.679 -0.334 - 2TET C41 65 1.987 2.519 -0.513 - 2TET N2 66 1.848 2.479 -0.531 - 2TET C42 67 2.092 2.424 -0.565 - 2TET C43 68 2.030 2.900 0.175 - 2TET C44 69 1.929 2.885 0.267 - 2TET H20 70 1.666 2.808 0.059 - 2TET H21 71 1.847 2.846 -0.118 - 2TET H22 72 2.292 2.832 -0.324 - 2TET H23 73 2.596 3.132 -0.331 - 2TET H24 74 2.552 3.101 -0.160 - 2TET H25 75 2.487 3.238 -0.240 - 2TET H26 76 2.320 3.182 -0.094 - 2TET H27 77 2.134 3.102 0.052 - 2TET H28 78 2.105 2.641 -0.003 - 2TET H29 79 2.032 2.420 -0.050 - 2TET H30 80 1.970 2.348 -0.296 - 2TET H31 81 2.053 2.763 -0.403 - 2TET H32 82 2.005 2.611 -0.569 - 2TET H33 83 1.801 2.417 -0.466 - 2TET H34 84 2.082 2.324 -0.520 - 2TET H35 85 2.194 2.464 -0.558 - 2TET H36 86 2.071 2.410 -0.671 - 2TET H37 87 2.129 2.920 0.213 - 2TET H38 88 1.946 2.885 0.374 - 3TET C45 89 1.758 2.563 -0.581 - 3TET O5 90 1.798 2.670 -0.637 - 3TET C46 91 1.619 2.533 -0.565 - 3TET C47 92 1.521 2.613 -0.623 - 3TET C48 93 1.385 2.590 -0.597 - 3TET C49 94 1.347 2.481 -0.510 - 3TET C50 95 1.204 2.455 -0.487 - 3TET C51 96 1.104 2.554 -0.449 - 3TET C52 97 0.967 2.514 -0.440 - 3TET C53 98 0.928 2.383 -0.460 - 3TET O6 99 0.795 2.359 -0.445 - 3TET C54 100 0.751 2.222 -0.429 - 3TET C55 101 1.022 2.289 -0.497 - 3TET C56 102 1.158 2.322 -0.511 - 3TET C57 103 1.145 2.694 -0.422 - 3TET C58 104 1.065 2.801 -0.474 - 3TET C59 105 1.102 2.933 -0.463 - 3TET C60 106 1.216 2.971 -0.399 - 3TET C61 107 1.296 2.873 -0.336 - 3TET C62 108 1.258 2.735 -0.349 - 3TET C63 109 1.421 2.910 -0.255 - 3TET N3 110 1.398 3.032 -0.178 - 3TET C64 111 1.537 2.945 -0.348 - 3TET C65 112 1.443 2.396 -0.460 - 3TET C66 113 1.576 2.419 -0.490 - 3TET H39 114 1.552 2.693 -0.690 - 3TET H40 115 1.311 2.663 -0.628 - 3TET H41 116 0.897 2.589 -0.405 - 3TET H42 117 0.772 2.168 -0.521 - 3TET H43 118 0.644 2.223 -0.407 - 3TET H44 119 0.803 2.172 -0.346 - 3TET H45 120 0.988 2.189 -0.522 - 3TET H46 121 1.220 2.240 -0.545 - 3TET H47 122 0.968 2.788 -0.517 - 3TET H48 123 1.037 3.011 -0.501 - 3TET H49 124 1.240 3.077 -0.385 - 3TET H50 125 1.328 2.670 -0.298 - 3TET H51 126 1.448 2.829 -0.188 - 3TET H52 127 1.379 3.120 -0.228 - 3TET H53 128 1.518 3.037 -0.404 - 3TET H54 129 1.543 2.866 -0.423 - 3TET H55 130 1.628 2.949 -0.289 - 3TET H56 131 1.412 2.311 -0.400 - 3TET H57 132 1.643 2.347 -0.443 - 4TET C67 133 1.432 3.047 -0.045 - 4TET O7 134 1.468 2.956 0.022 - 4TET C68 135 1.432 3.180 0.011 - 4TET C69 136 1.344 3.288 -0.026 - 4TET C70 137 1.355 3.415 0.042 - 4TET C71 138 1.455 3.431 0.137 - 4TET C72 139 1.457 3.562 0.214 - 4TET C73 140 1.450 3.692 0.152 - 4TET C74 141 1.461 3.803 0.237 - 4TET C75 142 1.467 3.798 0.377 - 4TET O8 143 1.474 3.917 0.451 - 4TET C76 144 1.536 3.901 0.579 - 4TET C77 145 1.469 3.672 0.431 - 4TET C78 146 1.465 3.555 0.354 - 4TET C79 147 1.437 3.718 0.005 - 4TET C80 148 1.364 3.829 -0.049 - 4TET C81 149 1.351 3.847 -0.183 - 4TET C82 150 1.415 3.765 -0.272 - 4TET C83 151 1.498 3.659 -0.225 - 4TET C84 152 1.506 3.638 -0.088 - 4TET C85 153 1.575 3.568 -0.324 - 4TET N4 154 1.520 3.435 -0.310 - 4TET C86 155 1.725 3.564 -0.294 - 4TET C87 156 1.539 3.329 0.167 - 4TET C88 157 1.532 3.204 0.108 - 4TET H58 158 1.262 3.263 -0.091 - 4TET H59 159 1.282 3.491 0.016 - 4TET H60 160 1.463 3.901 0.189 - 4TET H61 161 1.465 3.853 0.647 - 4TET H62 162 1.559 3.996 0.630 - 4TET H63 163 1.630 3.846 0.582 - 4TET H64 164 1.479 3.650 0.537 - 4TET H65 165 1.462 3.460 0.405 - 4TET H66 166 1.297 3.891 0.011 - 4TET H67 167 1.285 3.928 -0.216 - 4TET H68 168 1.404 3.786 -0.377 - 4TET H69 169 1.570 3.560 -0.050 - 4TET H70 170 1.554 3.600 -0.426 - 4TET H71 171 1.507 3.389 -0.219 - 4TET H72 172 1.767 3.663 -0.281 - 4TET H73 173 1.787 3.510 -0.367 - 4TET H74 174 1.744 3.513 -0.200 - 4TET H75 175 1.615 3.339 0.245 - 4TET H76 176 1.599 3.126 0.144 - 5CAP C89 177 1.040 2.433 -0.138 - 5CAP O9 178 1.066 2.569 -0.090 - 5CAP H77 179 1.107 2.417 -0.223 - 5CAP H78 180 0.935 2.420 -0.167 - 5CAP H79 181 1.066 2.355 -0.067 - 6CAP C90 182 1.413 3.231 -0.665 - 6CAP C91 183 1.373 3.376 -0.638 - 6CAP C92 184 1.223 3.373 -0.618 - 6CAP C93 185 1.397 3.472 -0.756 - 6CAP O10 186 1.443 3.436 -0.531 - 6CAP C94 187 1.450 3.377 -0.410 - 6CAP O11 188 1.393 3.274 -0.372 - 6CAP H80 189 1.520 3.210 -0.659 - 6CAP H81 190 1.376 3.203 -0.764 - 6CAP H82 191 1.365 3.161 -0.596 - 6CAP H83 192 1.171 3.307 -0.689 - 6CAP H84 193 1.184 3.474 -0.635 - 6CAP H85 194 1.194 3.339 -0.519 - 6CAP H86 195 1.505 3.474 -0.778 - 6CAP H87 196 1.342 3.443 -0.847 - 6CAP H88 197 1.358 3.570 -0.727 - 4.33340 4.33340 4.33340 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230000.0 - 197 - 1TET C1 1 1.251 3.317 0.234 - 1TET O1 2 1.270 3.379 0.127 - 1TET C2 3 1.348 3.330 0.345 - 1TET C3 4 1.483 3.352 0.318 - 1TET C4 5 1.571 3.363 0.421 - 1TET C5 6 1.533 3.340 0.556 - 1TET C6 7 1.629 3.342 0.670 - 1TET C7 8 1.634 3.248 0.774 - 1TET C8 9 1.728 3.257 0.875 - 1TET C9 10 1.826 3.361 0.873 - 1TET O2 11 1.928 3.378 0.959 - 1TET C10 12 1.950 3.283 1.063 - 1TET C11 13 1.823 3.460 0.773 - 1TET C12 14 1.722 3.448 0.676 - 1TET C13 15 1.537 3.133 0.791 - 1TET C14 16 1.472 3.112 0.915 - 1TET C15 17 1.390 2.994 0.924 - 1TET C16 18 1.374 2.909 0.813 - 1TET C17 19 1.435 2.942 0.686 - 1TET C18 20 1.516 3.047 0.683 - 1TET C19 21 1.416 2.853 0.575 - 1TET N1 22 1.544 2.813 0.530 - 1TET C20 23 1.332 2.914 0.465 - 1TET C21 24 1.397 3.321 0.583 - 1TET C22 25 1.303 3.313 0.478 - 1TET H1 26 1.514 3.370 0.216 - 1TET H2 27 1.675 3.378 0.390 - 1TET H3 28 1.733 3.183 0.954 - 1TET H4 29 1.879 3.297 1.146 - 1TET H5 30 2.051 3.304 1.098 - 1TET H6 31 1.949 3.181 1.023 - 1TET H7 32 1.895 3.541 0.774 - 1TET H8 33 1.715 3.519 0.593 - 1TET H9 34 1.485 3.185 0.993 - 1TET H10 35 1.333 2.978 1.015 - 1TET H11 36 1.305 2.826 0.828 - 1TET H12 37 1.567 3.065 0.589 - 1TET H13 38 1.359 2.769 0.617 - 1TET H14 39 1.596 2.879 0.473 - 1TET H15 40 1.245 2.964 0.511 - 1TET H16 41 1.284 2.832 0.413 - 1TET H17 42 1.389 2.985 0.405 - 1TET H18 43 1.355 3.301 0.680 - 1TET H19 44 1.200 3.286 0.495 - 2TET C23 45 1.579 2.675 0.521 - 2TET O3 46 1.514 2.588 0.572 - 2TET C24 47 1.708 2.638 0.455 - 2TET C25 48 1.729 2.502 0.410 - 2TET C26 49 1.841 2.464 0.335 - 2TET C27 50 1.950 2.555 0.314 - 2TET C28 51 2.066 2.519 0.235 - 2TET C29 52 2.059 2.454 0.106 - 2TET C30 53 2.176 2.421 0.043 - 2TET C31 54 2.306 2.460 0.093 - 2TET O4 55 2.411 2.431 0.011 - 2TET C32 56 2.541 2.451 0.066 - 2TET C33 57 2.313 2.521 0.218 - 2TET C34 58 2.191 2.548 0.284 - 2TET C35 59 1.927 2.427 0.039 - 2TET C36 60 1.893 2.294 0.006 - 2TET C37 61 1.778 2.262 -0.056 - 2TET C38 62 1.683 2.365 -0.072 - 2TET C39 63 1.709 2.493 -0.037 - 2TET C40 64 1.830 2.528 0.020 - 2TET C41 65 1.599 2.595 -0.065 - 2TET N2 66 1.620 2.656 -0.193 - 2TET C42 67 1.598 2.708 0.033 - 2TET C43 68 1.933 2.682 0.367 - 2TET C44 69 1.815 2.723 0.432 - 2TET H20 70 1.656 2.423 0.423 - 2TET H21 71 1.859 2.362 0.303 - 2TET H22 72 2.173 2.377 -0.056 - 2TET H23 73 2.562 2.552 0.103 - 2TET H24 74 2.620 2.413 -0.001 - 2TET H25 75 2.550 2.389 0.155 - 2TET H26 76 2.402 2.550 0.274 - 2TET H27 77 2.205 2.597 0.379 - 2TET H28 78 1.969 2.216 0.015 - 2TET H29 79 1.748 2.161 -0.080 - 2TET H30 80 1.584 2.345 -0.109 - 2TET H31 81 1.850 2.629 0.052 - 2TET H32 82 1.500 2.550 -0.060 - 2TET H33 83 1.709 2.703 -0.205 - 2TET H34 84 1.687 2.770 0.029 - 2TET H35 85 1.589 2.675 0.137 - 2TET H36 86 1.503 2.760 0.014 - 2TET H37 87 2.015 2.750 0.348 - 2TET H38 88 1.825 2.822 0.475 - 3TET C45 89 1.531 2.651 -0.298 - 3TET O5 90 1.428 2.584 -0.290 - 3TET C46 91 1.562 2.710 -0.431 - 3TET C47 92 1.701 2.724 -0.467 - 3TET C48 93 1.742 2.766 -0.598 - 3TET C49 94 1.639 2.807 -0.685 - 3TET C50 95 1.674 2.847 -0.822 - 3TET C51 96 1.776 2.940 -0.847 - 3TET C52 97 1.811 2.959 -0.981 - 3TET C53 98 1.742 2.896 -1.087 - 3TET O6 99 1.778 2.926 -1.218 - 3TET C54 100 1.670 2.950 -1.306 - 3TET C55 101 1.639 2.805 -1.053 - 3TET C56 102 1.602 2.783 -0.923 - 3TET C57 103 1.844 3.022 -0.744 - 3TET C58 104 1.980 3.030 -0.742 - 3TET C59 105 2.049 3.097 -0.635 - 3TET C60 106 1.976 3.160 -0.532 - 3TET C61 107 1.834 3.155 -0.534 - 3TET C62 108 1.773 3.084 -0.638 - 3TET C63 109 1.762 3.227 -0.420 - 3TET N3 110 1.620 3.190 -0.419 - 3TET C64 111 1.769 3.379 -0.446 - 3TET C65 112 1.506 2.787 -0.648 - 3TET C66 113 1.465 2.735 -0.529 - 3TET H39 114 1.777 2.689 -0.398 - 3TET H40 115 1.848 2.779 -0.616 - 3TET H41 116 1.883 3.033 -1.014 - 3TET H42 117 1.709 2.992 -1.398 - 3TET H43 118 1.597 3.019 -1.264 - 3TET H44 119 1.621 2.858 -1.342 - 3TET H45 120 1.582 2.754 -1.130 - 3TET H46 121 1.524 2.709 -0.906 - 3TET H47 122 2.041 2.984 -0.819 - 3TET H48 123 2.157 3.099 -0.624 - 3TET H49 124 2.037 3.217 -0.464 - 3TET H50 125 1.665 3.076 -0.628 - 3TET H51 126 1.815 3.204 -0.328 - 3TET H52 127 1.562 3.246 -0.480 - 3TET H53 128 1.736 3.400 -0.549 - 3TET H54 129 1.874 3.409 -0.433 - 3TET H55 130 1.706 3.433 -0.376 - 3TET H56 131 1.421 2.803 -0.714 - 3TET H57 132 1.363 2.722 -0.495 - 4TET C67 133 1.566 3.092 -0.338 - 4TET O7 134 1.647 3.021 -0.276 - 4TET C68 135 1.420 3.062 -0.339 - 4TET C69 136 1.375 2.964 -0.253 - 4TET C70 137 1.242 2.925 -0.245 - 4TET C71 138 1.149 2.978 -0.340 - 4TET C72 139 1.001 2.938 -0.332 - 4TET C73 140 0.891 3.029 -0.319 - 4TET C74 141 0.771 2.977 -0.292 - 4TET C75 142 0.742 2.841 -0.292 - 4TET O8 143 0.615 2.803 -0.255 - 4TET C76 144 0.588 2.660 -0.264 - 4TET C77 145 0.847 2.751 -0.329 - 4TET C78 146 0.981 2.804 -0.342 - 4TET C79 147 0.915 3.176 -0.306 - 4TET C80 148 1.017 3.227 -0.223 - 4TET C81 149 1.037 3.365 -0.222 - 4TET C82 150 0.964 3.454 -0.305 - 4TET C83 151 0.861 3.410 -0.390 - 4TET C84 152 0.839 3.265 -0.385 - 4TET C85 153 0.781 3.505 -0.480 - 4TET N4 154 0.869 3.571 -0.576 - 4TET C86 155 0.699 3.611 -0.399 - 4TET C87 156 1.196 3.075 -0.431 - 4TET C88 157 1.326 3.119 -0.428 - 4TET H58 158 1.442 2.915 -0.184 - 4TET H59 159 1.225 2.853 -0.167 - 4TET H60 160 0.686 3.042 -0.273 - 4TET H61 161 0.590 2.624 -0.368 - 4TET H62 162 0.488 2.642 -0.222 - 4TET H63 163 0.660 2.602 -0.208 - 4TET H64 164 0.830 2.644 -0.336 - 4TET H65 165 1.066 2.739 -0.341 - 4TET H66 166 1.070 3.159 -0.156 - 4TET H67 167 1.106 3.411 -0.151 - 4TET H68 168 1.000 3.557 -0.307 - 4TET H69 169 0.756 3.224 -0.443 - 4TET H70 170 0.718 3.446 -0.547 - 4TET H71 171 0.952 3.613 -0.533 - 4TET H72 172 0.635 3.559 -0.327 - 4TET H73 173 0.628 3.659 -0.468 - 4TET H74 174 0.765 3.685 -0.353 - 4TET H75 175 1.122 3.124 -0.493 - 4TET H76 176 1.349 3.203 -0.494 - 5CAP C89 177 1.057 3.218 0.153 - 5CAP O9 178 1.145 3.246 0.264 - 5CAP H77 179 1.010 3.121 0.169 - 5CAP H78 180 1.109 3.203 0.058 - 5CAP H79 181 0.984 3.299 0.147 - 6CAP C90 182 0.980 3.906 -0.883 - 6CAP C91 183 0.883 3.788 -0.875 - 6CAP C92 184 0.904 3.688 -0.987 - 6CAP C93 185 0.746 3.855 -0.891 - 6CAP O10 186 0.909 3.726 -0.748 - 6CAP C94 187 0.833 3.631 -0.694 - 6CAP O11 188 0.723 3.589 -0.743 - 6CAP H80 189 1.082 3.868 -0.888 - 6CAP H81 190 0.961 3.979 -0.803 - 6CAP H82 191 0.960 3.958 -0.977 - 6CAP H83 192 0.871 3.727 -1.084 - 6CAP H84 193 0.850 3.593 -0.977 - 6CAP H85 194 1.010 3.660 -0.990 - 6CAP H86 195 0.655 3.794 -0.888 - 6CAP H87 196 0.733 3.927 -0.809 - 6CAP H88 197 0.738 3.911 -0.986 - 4.33851 4.33851 4.33851 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238000.0 - 197 - 1TET C1 1 1.530 2.262 0.738 - 1TET O1 2 1.416 2.213 0.730 - 1TET C2 3 1.553 2.364 0.843 - 1TET C3 4 1.660 2.456 0.826 - 1TET C4 5 1.692 2.552 0.920 - 1TET C5 6 1.618 2.567 1.036 - 1TET C6 7 1.655 2.659 1.141 - 1TET C7 8 1.563 2.724 1.232 - 1TET C8 9 1.617 2.812 1.330 - 1TET C9 10 1.751 2.833 1.347 - 1TET O2 11 1.783 2.925 1.449 - 1TET C10 12 1.923 2.936 1.482 - 1TET C11 13 1.837 2.762 1.266 - 1TET C12 14 1.797 2.673 1.166 - 1TET C13 15 1.416 2.720 1.219 - 1TET C14 16 1.342 2.702 1.338 - 1TET C15 17 1.202 2.700 1.328 - 1TET C16 18 1.140 2.707 1.205 - 1TET C17 19 1.220 2.727 1.093 - 1TET C18 20 1.360 2.728 1.098 - 1TET C19 21 1.143 2.751 0.960 - 1TET N1 22 1.205 2.682 0.844 - 1TET C20 23 1.141 2.899 0.945 - 1TET C21 24 1.521 2.468 1.060 - 1TET C22 25 1.488 2.372 0.965 - 1TET H1 26 1.720 2.462 0.736 - 1TET H2 27 1.776 2.616 0.891 - 1TET H3 28 1.545 2.866 1.390 - 1TET H4 29 1.980 2.976 1.398 - 1TET H5 30 1.957 2.833 1.497 - 1TET H6 31 1.937 2.998 1.571 - 1TET H7 32 1.944 2.767 1.284 - 1TET H8 33 1.875 2.618 1.116 - 1TET H9 34 1.392 2.684 1.432 - 1TET H10 35 1.143 2.697 1.419 - 1TET H11 36 1.033 2.717 1.193 - 1TET H12 37 1.417 2.738 1.007 - 1TET H13 38 1.039 2.723 0.973 - 1TET H14 39 1.306 2.676 0.833 - 1TET H15 40 1.243 2.941 0.948 - 1TET H16 41 1.073 2.949 1.014 - 1TET H17 42 1.109 2.921 0.843 - 1TET H18 43 1.468 2.468 1.155 - 1TET H19 44 1.405 2.307 0.994 - 2TET C23 45 1.135 2.604 0.748 - 2TET O3 46 1.007 2.583 0.763 - 2TET C24 47 1.210 2.536 0.635 - 2TET C25 48 1.129 2.457 0.549 - 2TET C26 49 1.189 2.400 0.440 - 2TET C27 50 1.328 2.397 0.417 - 2TET C28 51 1.391 2.322 0.302 - 2TET C29 52 1.462 2.389 0.198 - 2TET C30 53 1.517 2.302 0.099 - 2TET C31 54 1.495 2.166 0.092 - 2TET O4 55 1.555 2.084 0.001 - 2TET C32 56 1.464 1.999 -0.067 - 2TET C33 57 1.434 2.105 0.206 - 2TET C34 58 1.378 2.184 0.309 - 2TET C35 59 1.477 2.535 0.188 - 2TET C36 60 1.374 2.624 0.213 - 2TET C37 61 1.398 2.764 0.196 - 2TET C38 62 1.520 2.810 0.148 - 2TET C39 63 1.625 2.722 0.118 - 2TET C40 64 1.600 2.585 0.146 - 2TET C41 65 1.752 2.773 0.051 - 2TET N2 66 1.727 2.778 -0.089 - 2TET C42 67 1.881 2.686 0.066 - 2TET C43 68 1.406 2.470 0.508 - 2TET C44 69 1.352 2.541 0.613 - 2TET H20 70 1.025 2.445 0.573 - 2TET H21 71 1.120 2.345 0.377 - 2TET H22 72 1.566 2.346 0.013 - 2TET H23 73 1.503 1.998 -0.170 - 2TET H24 74 1.358 2.023 -0.065 - 2TET H25 75 1.476 1.902 -0.018 - 2TET H26 76 1.414 1.998 0.209 - 2TET H27 77 1.336 2.133 0.396 - 2TET H28 78 1.273 2.603 0.244 - 2TET H29 79 1.321 2.838 0.216 - 2TET H30 80 1.535 2.916 0.135 - 2TET H31 81 1.688 2.522 0.132 - 2TET H32 82 1.779 2.866 0.101 - 2TET H33 83 1.677 2.699 -0.131 - 2TET H34 84 1.895 2.662 0.172 - 2TET H35 85 1.972 2.732 0.027 - 2TET H36 86 1.872 2.592 0.011 - 2TET H37 87 1.513 2.472 0.489 - 2TET H38 88 1.414 2.602 0.678 - 3TET C45 89 1.713 2.900 -0.151 - 3TET O5 90 1.764 2.997 -0.093 - 3TET C46 91 1.650 2.913 -0.281 - 3TET C47 92 1.632 3.035 -0.338 - 3TET C48 93 1.577 3.052 -0.467 - 3TET C49 94 1.524 2.938 -0.531 - 3TET C50 95 1.456 2.955 -0.658 - 3TET C51 96 1.521 3.019 -0.770 - 3TET C52 97 1.450 3.031 -0.889 - 3TET C53 98 1.328 2.969 -0.903 - 3TET O6 99 1.272 2.977 -1.030 - 3TET C54 100 1.194 2.867 -1.079 - 3TET C55 101 1.264 2.908 -0.796 - 3TET C56 102 1.326 2.907 -0.675 - 3TET C57 103 1.660 3.076 -0.767 - 3TET C58 104 1.770 3.004 -0.707 - 3TET C59 105 1.903 3.050 -0.714 - 3TET C60 106 1.929 3.175 -0.774 - 3TET C61 107 1.824 3.242 -0.836 - 3TET C62 108 1.692 3.194 -0.829 - 3TET C63 109 1.855 3.373 -0.896 - 3TET N3 110 1.766 3.478 -0.863 - 3TET C64 111 1.849 3.365 -1.050 - 3TET C65 112 1.535 2.811 -0.472 - 3TET C66 113 1.609 2.798 -0.351 - 3TET H39 114 1.663 3.125 -0.287 - 3TET H40 115 1.563 3.151 -0.508 - 3TET H41 116 1.500 3.075 -0.975 - 3TET H42 117 1.169 2.865 -1.185 - 3TET H43 118 1.103 2.865 -1.018 - 3TET H44 119 1.244 2.773 -1.057 - 3TET H45 120 1.176 2.844 -0.795 - 3TET H46 121 1.282 2.851 -0.594 - 3TET H47 122 1.741 2.907 -0.669 - 3TET H48 123 1.990 3.005 -0.667 - 3TET H49 124 2.028 3.220 -0.762 - 3TET H50 125 1.612 3.249 -0.876 - 3TET H51 126 1.951 3.416 -0.866 - 3TET H52 127 1.676 3.479 -0.910 - 3TET H53 128 1.935 3.310 -1.091 - 3TET H54 129 1.837 3.464 -1.094 - 3TET H55 130 1.768 3.302 -1.089 - 3TET H56 131 1.498 2.729 -0.533 - 3TET H57 132 1.634 2.699 -0.315 - 4TET C67 133 1.786 3.589 -0.782 - 4TET O7 134 1.901 3.604 -0.738 - 4TET C68 135 1.676 3.676 -0.737 - 4TET C69 136 1.690 3.814 -0.731 - 4TET C70 137 1.588 3.891 -0.680 - 4TET C71 138 1.464 3.841 -0.649 - 4TET C72 139 1.360 3.928 -0.606 - 4TET C73 140 1.229 3.934 -0.654 - 4TET C74 141 1.126 4.009 -0.593 - 4TET C75 142 1.159 4.090 -0.482 - 4TET O8 143 1.076 4.178 -0.421 - 4TET C76 144 0.985 4.251 -0.508 - 4TET C77 145 1.289 4.087 -0.432 - 4TET C78 146 1.389 4.015 -0.502 - 4TET C79 147 1.185 3.853 -0.772 - 4TET C80 148 1.065 3.781 -0.772 - 4TET C81 149 1.021 3.717 -0.883 - 4TET C82 150 1.106 3.712 -0.999 - 4TET C83 151 1.230 3.773 -1.003 - 4TET C84 152 1.266 3.847 -0.890 - 4TET C85 153 1.325 3.755 -1.122 - 4TET N4 154 1.440 3.671 -1.071 - 4TET C86 155 1.358 3.897 -1.172 - 4TET C87 156 1.447 3.698 -0.656 - 4TET C88 157 1.552 3.617 -0.699 - 4TET H58 158 1.780 3.859 -0.773 - 4TET H59 159 1.600 3.997 -0.659 - 4TET H60 160 1.023 4.021 -0.624 - 4TET H61 161 0.908 4.185 -0.549 - 4TET H62 162 1.045 4.292 -0.589 - 4TET H63 163 0.940 4.334 -0.452 - 4TET H64 164 1.318 4.153 -0.350 - 4TET H65 165 1.491 4.019 -0.466 - 4TET H66 166 1.011 3.775 -0.679 - 4TET H67 167 0.920 3.679 -0.893 - 4TET H68 168 1.075 3.648 -1.081 - 4TET H69 169 1.362 3.897 -0.883 - 4TET H70 170 1.273 3.707 -1.206 - 4TET H71 171 1.460 3.693 -0.973 - 4TET H72 172 1.265 3.951 -1.194 - 4TET H73 173 1.411 3.887 -1.267 - 4TET H74 174 1.427 3.939 -1.097 - 4TET H75 175 1.351 3.654 -0.634 - 4TET H76 176 1.532 3.511 -0.704 - 5CAP C89 177 1.615 2.106 0.585 - 5CAP O9 178 1.635 2.231 0.661 - 5CAP H77 179 1.564 2.121 0.489 - 5CAP H78 180 1.574 2.029 0.651 - 5CAP H79 181 1.712 2.072 0.547 - 6CAP C90 182 1.431 3.237 -1.195 - 6CAP C91 183 1.433 3.364 -1.277 - 6CAP C92 184 1.336 3.349 -1.388 - 6CAP C93 185 1.570 3.393 -1.341 - 6CAP O10 186 1.385 3.484 -1.209 - 6CAP C94 187 1.449 3.537 -1.098 - 6CAP O11 188 1.514 3.468 -1.017 - 6CAP H80 189 1.516 3.246 -1.126 - 6CAP H81 190 1.438 3.153 -1.266 - 6CAP H82 191 1.338 3.227 -1.139 - 6CAP H83 192 1.339 3.443 -1.442 - 6CAP H84 193 1.239 3.328 -1.342 - 6CAP H85 194 1.358 3.265 -1.456 - 6CAP H86 195 1.605 3.307 -1.399 - 6CAP H87 196 1.559 3.477 -1.411 - 6CAP H88 197 1.647 3.419 -1.269 - 4.33621 4.33621 4.33621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268000.0 - 197 - 1TET C1 1 0.907 2.192 0.840 - 1TET O1 2 0.818 2.151 0.770 - 1TET C2 3 0.982 2.310 0.796 - 1TET C3 4 0.963 2.371 0.668 - 1TET C4 5 1.041 2.486 0.641 - 1TET C5 6 1.145 2.528 0.729 - 1TET C6 7 1.237 2.642 0.679 - 1TET C7 8 1.302 2.647 0.551 - 1TET C8 9 1.360 2.770 0.506 - 1TET C9 10 1.369 2.877 0.591 - 1TET O2 11 1.423 2.991 0.544 - 1TET C10 12 1.494 3.083 0.628 - 1TET C11 13 1.318 2.865 0.722 - 1TET C12 14 1.253 2.749 0.766 - 1TET C13 15 1.310 2.535 0.462 - 1TET C14 16 1.334 2.408 0.515 - 1TET C15 17 1.348 2.303 0.426 - 1TET C16 18 1.348 2.324 0.286 - 1TET C17 19 1.319 2.450 0.235 - 1TET C18 20 1.292 2.555 0.323 - 1TET C19 21 1.324 2.471 0.088 - 1TET N1 22 1.423 2.577 0.052 - 1TET C20 23 1.182 2.507 0.033 - 1TET C21 24 1.153 2.472 0.850 - 1TET C22 25 1.074 2.372 0.885 - 1TET H1 26 0.892 2.330 0.598 - 1TET H2 27 1.023 2.530 0.544 - 1TET H3 28 1.407 2.777 0.410 - 1TET H4 29 1.524 3.176 0.578 - 1TET H5 30 1.580 3.032 0.672 - 1TET H6 31 1.426 3.109 0.709 - 1TET H7 32 1.322 2.945 0.795 - 1TET H8 33 1.212 2.733 0.866 - 1TET H9 34 1.340 2.387 0.621 - 1TET H10 35 1.364 2.205 0.469 - 1TET H11 36 1.366 2.245 0.214 - 1TET H12 37 1.278 2.654 0.279 - 1TET H13 38 1.361 2.387 0.029 - 1TET H14 39 1.440 2.649 0.123 - 1TET H15 40 1.109 2.425 0.040 - 1TET H16 41 1.191 2.532 -0.073 - 1TET H17 42 1.148 2.599 0.081 - 1TET H18 43 1.228 2.515 0.918 - 1TET H19 44 1.073 2.342 0.989 - 2TET C23 45 1.476 2.603 -0.072 - 2TET O3 46 1.433 2.550 -0.174 - 2TET C24 47 1.595 2.689 -0.095 - 2TET C25 48 1.611 2.769 -0.216 - 2TET C26 49 1.728 2.842 -0.253 - 2TET C27 50 1.837 2.839 -0.168 - 2TET C28 51 1.953 2.923 -0.199 - 2TET C29 52 2.021 3.005 -0.105 - 2TET C30 53 2.131 3.080 -0.155 - 2TET C31 54 2.183 3.072 -0.285 - 2TET O4 55 2.298 3.141 -0.316 - 2TET C32 56 2.304 3.200 -0.448 - 2TET C33 57 2.123 2.977 -0.365 - 2TET C34 58 2.006 2.909 -0.331 - 2TET C35 59 1.960 3.048 0.026 - 2TET C36 60 2.044 3.056 0.136 - 2TET C37 61 1.995 3.082 0.266 - 2TET C38 62 1.858 3.094 0.286 - 2TET C39 63 1.767 3.090 0.178 - 2TET C40 64 1.817 3.072 0.047 - 2TET C41 65 1.617 3.113 0.209 - 2TET N2 66 1.534 3.084 0.093 - 2TET C42 67 1.586 3.256 0.247 - 2TET C43 68 1.824 2.769 -0.044 - 2TET C44 69 1.705 2.695 -0.015 - 2TET H20 70 1.523 2.767 -0.280 - 2TET H21 71 1.729 2.908 -0.339 - 2TET H22 72 2.176 3.153 -0.087 - 2TET H23 73 2.218 3.268 -0.459 - 2TET H24 74 2.313 3.118 -0.519 - 2TET H25 75 2.400 3.252 -0.449 - 2TET H26 76 2.166 2.960 -0.463 - 2TET H27 77 1.955 2.845 -0.403 - 2TET H28 78 2.146 3.024 0.118 - 2TET H29 79 2.057 3.093 0.354 - 2TET H30 80 1.824 3.108 0.388 - 2TET H31 81 1.743 3.078 -0.032 - 2TET H32 82 1.591 3.050 0.294 - 2TET H33 83 1.503 3.166 0.041 - 2TET H34 84 1.633 3.279 0.342 - 2TET H35 85 1.478 3.266 0.265 - 2TET H36 86 1.621 3.320 0.164 - 2TET H37 87 1.903 2.764 0.030 - 2TET H38 88 1.701 2.642 0.080 - 3TET C45 89 1.457 2.973 0.075 - 3TET O5 90 1.475 2.868 0.148 - 3TET C46 91 1.373 2.970 -0.041 - 3TET C47 92 1.398 3.031 -0.167 - 3TET C48 93 1.312 3.027 -0.272 - 3TET C49 94 1.195 2.952 -0.273 - 3TET C50 95 1.104 2.946 -0.390 - 3TET C51 96 1.150 2.908 -0.518 - 3TET C52 97 1.058 2.930 -0.627 - 3TET C53 98 0.925 2.973 -0.602 - 3TET O6 99 0.849 2.967 -0.711 - 3TET C54 100 0.719 3.026 -0.706 - 3TET C55 101 0.881 3.009 -0.479 - 3TET C56 102 0.973 2.999 -0.372 - 3TET C57 103 1.283 2.863 -0.552 - 3TET C58 104 1.340 2.747 -0.493 - 3TET C59 105 1.468 2.708 -0.519 - 3TET C60 106 1.549 2.779 -0.603 - 3TET C61 107 1.504 2.891 -0.670 - 3TET C62 108 1.371 2.932 -0.640 - 3TET C63 109 1.596 2.963 -0.763 - 3TET N3 110 1.635 3.082 -0.685 - 3TET C64 111 1.519 3.001 -0.893 - 3TET C65 112 1.163 2.892 -0.151 - 3TET C66 113 1.248 2.902 -0.038 - 3TET H39 114 1.489 3.089 -0.177 - 3TET H40 115 1.342 3.071 -0.367 - 3TET H41 116 1.075 2.892 -0.727 - 3TET H42 117 0.646 2.978 -0.642 - 3TET H43 118 0.684 3.008 -0.809 - 3TET H44 119 0.727 3.135 -0.698 - 3TET H45 120 0.783 3.048 -0.457 - 3TET H46 121 0.941 3.038 -0.276 - 3TET H47 122 1.291 2.686 -0.417 - 3TET H48 123 1.510 2.626 -0.461 - 3TET H49 124 1.652 2.749 -0.606 - 3TET H50 125 1.332 3.019 -0.693 - 3TET H51 126 1.682 2.901 -0.786 - 3TET H52 127 1.573 3.163 -0.692 - 3TET H53 128 1.468 2.910 -0.928 - 3TET H54 129 1.588 3.039 -0.968 - 3TET H55 130 1.442 3.077 -0.878 - 3TET H56 131 1.076 2.827 -0.145 - 3TET H57 132 1.212 2.851 0.052 - 4TET C67 133 1.733 3.080 -0.587 - 4TET O7 134 1.811 2.989 -0.586 - 4TET C68 135 1.736 3.184 -0.482 - 4TET C69 136 1.855 3.216 -0.409 - 4TET C70 137 1.851 3.307 -0.299 - 4TET C71 138 1.733 3.372 -0.262 - 4TET C72 139 1.729 3.469 -0.146 - 4TET C73 140 1.651 3.588 -0.145 - 4TET C74 141 1.650 3.679 -0.035 - 4TET C75 142 1.747 3.653 0.068 - 4TET O8 143 1.767 3.732 0.177 - 4TET C76 144 1.730 3.869 0.162 - 4TET C77 145 1.821 3.536 0.061 - 4TET C78 146 1.808 3.445 -0.039 - 4TET C79 147 1.563 3.631 -0.266 - 4TET C80 148 1.430 3.672 -0.247 - 4TET C81 149 1.341 3.686 -0.353 - 4TET C82 150 1.400 3.682 -0.483 - 4TET C83 151 1.535 3.661 -0.508 - 4TET C84 152 1.615 3.632 -0.397 - 4TET C85 153 1.583 3.671 -0.651 - 4TET N4 154 1.591 3.536 -0.692 - 4TET C86 155 1.718 3.743 -0.660 - 4TET C87 156 1.614 3.338 -0.333 - 4TET C88 157 1.620 3.242 -0.437 - 4TET H58 158 1.948 3.180 -0.452 - 4TET H59 159 1.946 3.322 -0.249 - 4TET H60 160 1.578 3.761 -0.035 - 4TET H61 161 1.790 3.913 0.082 - 4TET H62 162 1.745 3.924 0.255 - 4TET H63 163 1.628 3.887 0.130 - 4TET H64 164 1.896 3.527 0.139 - 4TET H65 165 1.868 3.354 -0.036 - 4TET H66 166 1.391 3.678 -0.146 - 4TET H67 167 1.235 3.708 -0.344 - 4TET H68 168 1.333 3.700 -0.567 - 4TET H69 169 1.719 3.601 -0.408 - 4TET H70 170 1.506 3.721 -0.710 - 4TET H71 171 1.661 3.476 -0.648 - 4TET H72 172 1.751 3.743 -0.764 - 4TET H73 173 1.789 3.687 -0.597 - 4TET H74 174 1.704 3.847 -0.625 - 4TET H75 175 1.515 3.379 -0.319 - 4TET H76 176 1.521 3.215 -0.471 - 5CAP C89 177 0.879 2.010 0.997 - 5CAP O9 178 0.943 2.133 0.963 - 5CAP H77 179 0.790 2.027 1.058 - 5CAP H78 180 0.950 1.951 1.055 - 5CAP H79 181 0.850 1.952 0.909 - 6CAP C90 182 1.168 3.543 -0.878 - 6CAP C91 183 1.278 3.437 -0.850 - 6CAP C92 184 1.306 3.360 -0.975 - 6CAP C93 185 1.222 3.346 -0.744 - 6CAP O10 186 1.386 3.522 -0.800 - 6CAP C94 187 1.494 3.465 -0.752 - 6CAP O11 188 1.523 3.340 -0.756 - 6CAP H80 189 1.075 3.497 -0.913 - 6CAP H81 190 1.203 3.614 -0.952 - 6CAP H82 191 1.138 3.595 -0.786 - 6CAP H83 192 1.353 3.419 -1.054 - 6CAP H84 193 1.211 3.325 -1.015 - 6CAP H85 194 1.371 3.274 -0.963 - 6CAP H86 195 1.287 3.264 -0.713 - 6CAP H87 196 1.215 3.409 -0.653 - 6CAP H88 197 1.121 3.314 -0.772 - 4.34699 4.34699 4.34699 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276000.0 - 197 - 1TET C1 1 0.826 2.098 0.761 - 1TET O1 2 0.782 2.200 0.710 - 1TET C2 3 0.934 2.108 0.866 - 1TET C3 4 0.959 2.234 0.922 - 1TET C4 5 1.064 2.261 1.001 - 1TET C5 6 1.164 2.161 1.030 - 1TET C6 7 1.281 2.204 1.106 - 1TET C7 8 1.412 2.181 1.064 - 1TET C8 9 1.518 2.208 1.143 - 1TET C9 10 1.498 2.286 1.261 - 1TET O2 11 1.610 2.319 1.329 - 1TET C10 12 1.600 2.401 1.442 - 1TET C11 13 1.369 2.316 1.297 - 1TET C12 14 1.258 2.278 1.224 - 1TET C13 15 1.451 2.117 0.933 - 1TET C14 16 1.542 2.008 0.934 - 1TET C15 17 1.589 1.960 0.811 - 1TET C16 18 1.530 2.001 0.690 - 1TET C17 19 1.429 2.099 0.686 - 1TET C18 20 1.397 2.159 0.809 - 1TET C19 21 1.365 2.140 0.561 - 1TET N1 22 1.402 2.282 0.534 - 1TET C20 23 1.210 2.137 0.565 - 1TET C21 24 1.140 2.034 0.975 - 1TET C22 25 1.024 2.001 0.901 - 1TET H1 26 0.896 2.318 0.899 - 1TET H2 27 1.076 2.360 1.042 - 1TET H3 28 1.620 2.184 1.116 - 1TET H4 29 1.574 2.351 1.537 - 1TET H5 30 1.527 2.481 1.428 - 1TET H6 31 1.697 2.449 1.456 - 1TET H7 32 1.347 2.374 1.387 - 1TET H8 33 1.162 2.300 1.272 - 1TET H9 34 1.588 1.975 1.026 - 1TET H10 35 1.668 1.884 0.807 - 1TET H11 36 1.556 1.951 0.596 - 1TET H12 37 1.324 2.240 0.810 - 1TET H13 38 1.397 2.076 0.479 - 1TET H14 39 1.336 2.351 0.569 - 1TET H15 40 1.176 2.033 0.566 - 1TET H16 41 1.177 2.182 0.471 - 1TET H17 42 1.162 2.187 0.650 - 1TET H18 43 1.214 1.960 1.000 - 1TET H19 44 1.014 1.907 0.848 - 2TET C23 45 1.520 2.332 0.482 - 2TET O3 46 1.600 2.245 0.436 - 2TET C24 47 1.551 2.475 0.475 - 2TET C25 48 1.678 2.518 0.425 - 2TET C26 49 1.715 2.652 0.411 - 2TET C27 50 1.623 2.750 0.454 - 2TET C28 51 1.670 2.893 0.475 - 2TET C29 52 1.738 2.970 0.372 - 2TET C30 53 1.788 3.095 0.406 - 2TET C31 54 1.772 3.155 0.535 - 2TET O4 55 1.823 3.277 0.557 - 2TET C32 56 1.775 3.352 0.674 - 2TET C33 57 1.695 3.085 0.628 - 2TET C34 58 1.646 2.956 0.601 - 2TET C35 59 1.764 2.910 0.239 - 2TET C36 60 1.895 2.913 0.189 - 2TET C37 61 1.929 2.863 0.062 - 2TET C38 62 1.828 2.810 -0.016 - 2TET C39 63 1.695 2.800 0.032 - 2TET C40 64 1.664 2.858 0.156 - 2TET C41 65 1.577 2.752 -0.054 - 2TET N2 66 1.506 2.870 -0.095 - 2TET C42 67 1.483 2.663 0.024 - 2TET C43 68 1.502 2.712 0.506 - 2TET C44 69 1.460 2.575 0.517 - 2TET H20 70 1.756 2.452 0.387 - 2TET H21 71 1.809 2.691 0.372 - 2TET H22 72 1.847 3.153 0.335 - 2TET H23 73 1.666 3.361 0.679 - 2TET H24 74 1.826 3.448 0.668 - 2TET H25 75 1.813 3.294 0.758 - 2TET H26 76 1.679 3.119 0.730 - 2TET H27 77 1.595 2.902 0.681 - 2TET H28 78 1.975 2.947 0.254 - 2TET H29 79 2.029 2.866 0.022 - 2TET H30 80 1.846 2.773 -0.117 - 2TET H31 81 1.563 2.861 0.196 - 2TET H32 82 1.618 2.701 -0.142 - 2TET H33 83 1.499 2.945 -0.025 - 2TET H34 84 1.403 2.640 -0.047 - 2TET H35 85 1.445 2.717 0.111 - 2TET H36 86 1.525 2.568 0.058 - 2TET H37 87 1.439 2.791 0.546 - 2TET H38 88 1.372 2.541 0.571 - 3TET C45 89 1.432 2.889 -0.212 - 3TET O5 90 1.430 2.794 -0.292 - 3TET C46 91 1.333 3.002 -0.225 - 3TET C47 92 1.249 3.008 -0.339 - 3TET C48 93 1.147 3.106 -0.343 - 3TET C49 94 1.128 3.207 -0.248 - 3TET C50 95 1.023 3.314 -0.274 - 3TET C51 96 1.008 3.383 -0.401 - 3TET C52 97 0.911 3.486 -0.410 - 3TET C53 98 0.845 3.529 -0.299 - 3TET O6 99 0.751 3.623 -0.323 - 3TET C54 100 0.640 3.627 -0.230 - 3TET C55 101 0.862 3.461 -0.177 - 3TET C56 102 0.946 3.353 -0.165 - 3TET C57 103 1.101 3.374 -0.512 - 3TET C58 104 1.050 3.359 -0.641 - 3TET C59 105 1.137 3.334 -0.751 - 3TET C60 106 1.272 3.335 -0.732 - 3TET C61 107 1.328 3.354 -0.604 - 3TET C62 108 1.238 3.381 -0.495 - 3TET C63 109 1.476 3.359 -0.580 - 3TET N3 110 1.530 3.457 -0.674 - 3TET C64 111 1.535 3.219 -0.604 - 3TET C65 112 1.226 3.207 -0.141 - 3TET C66 113 1.321 3.103 -0.125 - 3TET H39 114 1.256 2.931 -0.415 - 3TET H40 115 1.081 3.103 -0.429 - 3TET H41 116 0.883 3.533 -0.503 - 3TET H42 117 0.673 3.677 -0.138 - 3TET H43 118 0.605 3.527 -0.205 - 3TET H44 119 0.566 3.693 -0.274 - 3TET H45 120 0.807 3.488 -0.088 - 3TET H46 121 0.967 3.305 -0.069 - 3TET H47 122 0.942 3.363 -0.655 - 3TET H48 123 1.097 3.321 -0.850 - 3TET H49 124 1.329 3.314 -0.821 - 3TET H50 125 1.282 3.406 -0.398 - 3TET H51 126 1.500 3.382 -0.476 - 3TET H52 127 1.568 3.416 -0.759 - 3TET H53 128 1.493 3.152 -0.528 - 3TET H54 129 1.644 3.225 -0.603 - 3TET H55 130 1.507 3.178 -0.701 - 3TET H56 131 1.225 3.295 -0.079 - 3TET H57 132 1.383 3.101 -0.036 - 4TET C67 133 1.539 3.593 -0.656 - 4TET O7 134 1.506 3.641 -0.545 - 4TET C68 135 1.586 3.687 -0.758 - 4TET C69 136 1.649 3.807 -0.732 - 4TET C70 137 1.689 3.894 -0.833 - 4TET C71 138 1.667 3.866 -0.969 - 4TET C72 139 1.698 3.969 -1.071 - 4TET C73 140 1.759 3.935 -1.194 - 4TET C74 141 1.778 4.039 -1.287 - 4TET C75 142 1.737 4.167 -1.264 - 4TET O8 143 1.771 4.256 -1.362 - 4TET C76 144 1.685 4.371 -1.391 - 4TET C77 145 1.680 4.203 -1.143 - 4TET C78 146 1.660 4.101 -1.048 - 4TET C79 147 1.798 3.799 -1.238 - 4TET C80 148 1.746 3.745 -1.357 - 4TET C81 149 1.786 3.622 -1.394 - 4TET C82 150 1.859 3.541 -1.310 - 4TET C83 151 1.904 3.583 -1.182 - 4TET C84 152 1.875 3.714 -1.154 - 4TET C85 153 1.981 3.496 -1.090 - 4TET N4 154 1.896 3.467 -0.970 - 4TET C86 155 2.108 3.563 -1.047 - 4TET C87 156 1.602 3.743 -0.999 - 4TET C88 157 1.559 3.657 -0.894 - 4TET H58 158 1.658 3.830 -0.626 - 4TET H59 159 1.732 3.986 -0.796 - 4TET H60 160 1.825 4.019 -1.382 - 4TET H61 161 1.733 4.454 -1.339 - 4TET H62 162 1.585 4.355 -1.350 - 4TET H63 163 1.678 4.383 -1.500 - 4TET H64 164 1.650 4.302 -1.109 - 4TET H65 165 1.614 4.124 -0.952 - 4TET H66 166 1.666 3.790 -1.412 - 4TET H67 167 1.758 3.581 -1.491 - 4TET H68 168 1.873 3.437 -1.340 - 4TET H69 169 1.924 3.754 -1.067 - 4TET H70 170 2.015 3.410 -1.147 - 4TET H71 171 1.867 3.544 -0.909 - 4TET H72 172 2.096 3.637 -0.966 - 4TET H73 173 2.161 3.612 -1.130 - 4TET H74 174 2.184 3.493 -1.013 - 4TET H75 175 1.586 3.715 -1.102 - 4TET H76 176 1.512 3.563 -0.918 - 5CAP C89 177 0.644 1.960 0.698 - 5CAP O9 178 0.779 1.972 0.740 - 5CAP H77 179 0.625 2.024 0.611 - 5CAP H78 180 0.579 1.986 0.781 - 5CAP H79 181 0.635 1.856 0.667 - 6CAP C90 182 1.701 3.086 -0.942 - 6CAP C91 183 1.706 3.173 -1.073 - 6CAP C92 184 1.571 3.233 -1.106 - 6CAP C93 185 1.735 3.097 -1.208 - 6CAP O10 186 1.810 3.270 -1.072 - 6CAP C94 187 1.798 3.376 -0.983 - 6CAP O11 188 1.712 3.390 -0.897 - 6CAP H80 189 1.804 3.049 -0.925 - 6CAP H81 190 1.644 2.994 -0.957 - 6CAP H82 191 1.657 3.142 -0.859 - 6CAP H83 192 1.522 3.271 -1.017 - 6CAP H84 193 1.506 3.156 -1.148 - 6CAP H85 194 1.591 3.321 -1.169 - 6CAP H86 195 1.725 3.170 -1.289 - 6CAP H87 196 1.830 3.044 -1.198 - 6CAP H88 197 1.666 3.012 -1.218 - 4.35143 4.35143 4.35143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18000.0 - 197 - 1TET C1 1 1.230 2.235 0.196 - 1TET O1 2 1.242 2.345 0.141 - 1TET C2 3 1.313 2.206 0.316 - 1TET C3 4 1.336 2.304 0.416 - 1TET C4 5 1.399 2.268 0.534 - 1TET C5 6 1.436 2.128 0.556 - 1TET C6 7 1.513 2.076 0.679 - 1TET C7 8 1.473 2.097 0.809 - 1TET C8 9 1.539 2.048 0.921 - 1TET C9 10 1.651 1.964 0.901 - 1TET O2 11 1.721 1.906 1.008 - 1TET C10 12 1.641 1.831 1.101 - 1TET C11 13 1.695 1.950 0.769 - 1TET C12 14 1.632 2.008 0.659 - 1TET C13 15 1.340 2.158 0.843 - 1TET C14 16 1.218 2.116 0.783 - 1TET C15 17 1.100 2.172 0.816 - 1TET C16 18 1.090 2.267 0.912 - 1TET C17 19 1.205 2.314 0.978 - 1TET C18 20 1.329 2.257 0.939 - 1TET C19 21 1.193 2.412 1.097 - 1TET N1 22 1.284 2.527 1.072 - 1TET C20 23 1.230 2.343 1.226 - 1TET C21 24 1.418 2.036 0.452 - 1TET C22 25 1.358 2.075 0.333 - 1TET H1 26 1.291 2.403 0.408 - 1TET H2 27 1.413 2.348 0.606 - 1TET H3 28 1.507 2.068 1.023 - 1TET H4 29 1.700 1.767 1.165 - 1TET H5 30 1.567 1.774 1.046 - 1TET H6 31 1.581 1.890 1.171 - 1TET H7 32 1.783 1.886 0.758 - 1TET H8 33 1.670 1.988 0.558 - 1TET H9 34 1.219 2.043 0.702 - 1TET H10 35 1.009 2.140 0.765 - 1TET H11 36 0.998 2.318 0.940 - 1TET H12 37 1.415 2.300 0.990 - 1TET H13 38 1.089 2.449 1.105 - 1TET H14 39 1.357 2.511 1.002 - 1TET H15 40 1.217 2.410 1.311 - 1TET H16 41 1.334 2.310 1.239 - 1TET H17 42 1.169 2.253 1.238 - 1TET H18 43 1.449 1.934 0.471 - 1TET H19 44 1.330 2.005 0.257 - 2TET C23 45 1.263 2.661 1.100 - 2TET O3 46 1.180 2.687 1.182 - 2TET C24 47 1.333 2.771 1.029 - 2TET C25 48 1.402 2.739 0.904 - 2TET C26 49 1.454 2.844 0.835 - 2TET C27 50 1.454 2.975 0.885 - 2TET C28 51 1.525 3.080 0.815 - 2TET C29 52 1.512 3.105 0.673 - 2TET C30 53 1.587 3.200 0.612 - 2TET C31 54 1.681 3.278 0.683 - 2TET O4 55 1.766 3.375 0.628 - 2TET C32 56 1.708 3.451 0.524 - 2TET C33 57 1.700 3.261 0.819 - 2TET C34 58 1.618 3.166 0.888 - 2TET C35 59 1.409 3.042 0.591 - 2TET C36 60 1.274 3.039 0.629 - 2TET C37 61 1.179 2.981 0.542 - 2TET C38 62 1.213 2.937 0.419 - 2TET C39 63 1.349 2.929 0.373 - 2TET C40 64 1.440 2.992 0.460 - 2TET C41 65 1.390 2.865 0.245 - 2TET N2 66 1.350 2.954 0.136 - 2TET C42 67 1.329 2.736 0.217 - 2TET C43 68 1.392 3.000 1.011 - 2TET C44 69 1.329 2.903 1.081 - 2TET H20 70 1.412 2.639 0.863 - 2TET H21 71 1.513 2.811 0.749 - 2TET H22 72 1.577 3.223 0.508 - 2TET H23 73 1.604 3.478 0.547 - 2TET H24 74 1.702 3.394 0.431 - 2TET H25 75 1.760 3.542 0.492 - 2TET H26 76 1.778 3.314 0.872 - 2TET H27 77 1.624 3.156 0.996 - 2TET H28 78 1.237 3.077 0.724 - 2TET H29 79 1.079 2.971 0.583 - 2TET H30 80 1.142 2.895 0.348 - 2TET H31 81 1.546 2.992 0.436 - 2TET H32 82 1.499 2.857 0.252 - 2TET H33 83 1.255 2.989 0.133 - 2TET H34 84 1.364 2.706 0.118 - 2TET H35 85 1.220 2.727 0.214 - 2TET H36 86 1.372 2.664 0.287 - 2TET H37 87 1.403 3.102 1.049 - 2TET H38 88 1.283 2.928 1.176 - 3TET C45 89 1.416 2.972 0.017 - 3TET O5 90 1.531 2.934 0.002 - 3TET C46 91 1.347 3.031 -0.105 - 3TET C47 92 1.415 3.115 -0.201 - 3TET C48 93 1.352 3.177 -0.303 - 3TET C49 94 1.213 3.156 -0.316 - 3TET C50 95 1.141 3.222 -0.429 - 3TET C51 96 1.183 3.207 -0.567 - 3TET C52 97 1.111 3.282 -0.658 - 3TET C53 98 1.002 3.366 -0.627 - 3TET O6 99 0.947 3.436 -0.734 - 3TET C54 100 0.824 3.508 -0.720 - 3TET C55 101 0.953 3.369 -0.491 - 3TET C56 102 1.027 3.303 -0.399 - 3TET C57 103 1.284 3.110 -0.611 - 3TET C58 104 1.277 2.982 -0.554 - 3TET C59 105 1.358 2.876 -0.586 - 3TET C60 106 1.472 2.903 -0.665 - 3TET C61 107 1.487 3.032 -0.720 - 3TET C62 108 1.388 3.127 -0.703 - 3TET C63 109 1.599 3.052 -0.824 - 3TET N3 110 1.664 3.186 -0.812 - 3TET C64 111 1.551 3.045 -0.962 - 3TET C65 112 1.144 3.085 -0.225 - 3TET C66 113 1.209 3.020 -0.122 - 3TET H39 114 1.523 3.130 -0.192 - 3TET H40 115 1.400 3.250 -0.369 - 3TET H41 116 1.139 3.275 -0.763 - 3TET H42 117 0.848 3.615 -0.719 - 3TET H43 118 0.757 3.475 -0.641 - 3TET H44 119 0.762 3.491 -0.810 - 3TET H45 120 0.873 3.438 -0.463 - 3TET H46 121 1.008 3.323 -0.293 - 3TET H47 122 1.193 2.960 -0.487 - 3TET H48 123 1.346 2.776 -0.546 - 3TET H49 124 1.544 2.825 -0.688 - 3TET H50 125 1.390 3.213 -0.769 - 3TET H51 126 1.671 2.972 -0.804 - 3TET H52 127 1.607 3.269 -0.829 - 3TET H53 128 1.492 2.954 -0.977 - 3TET H54 129 1.635 3.033 -1.030 - 3TET H55 130 1.489 3.128 -0.997 - 3TET H56 131 1.036 3.086 -0.234 - 3TET H57 132 1.146 2.963 -0.053 - 4TET C67 133 1.801 3.203 -0.843 - 4TET O7 134 1.876 3.106 -0.841 - 4TET C68 135 1.858 3.334 -0.876 - 4TET C69 136 1.995 3.340 -0.924 - 4TET C70 137 2.051 3.460 -0.970 - 4TET C71 138 1.981 3.579 -0.958 - 4TET C72 139 2.059 3.707 -0.997 - 4TET C73 140 2.003 3.815 -1.064 - 4TET C74 141 2.083 3.929 -1.083 - 4TET C75 142 2.211 3.938 -1.049 - 4TET O8 143 2.271 4.059 -1.072 - 4TET C76 144 2.415 4.057 -1.076 - 4TET C77 145 2.269 3.825 -0.989 - 4TET C78 146 2.193 3.714 -0.955 - 4TET C79 147 1.860 3.814 -1.114 - 4TET C80 148 1.774 3.926 -1.090 - 4TET C81 149 1.638 3.924 -1.122 - 4TET C82 150 1.579 3.808 -1.183 - 4TET C83 151 1.660 3.699 -1.213 - 4TET C84 152 1.799 3.704 -1.173 - 4TET C85 153 1.607 3.569 -1.265 - 4TET N4 154 1.595 3.466 -1.151 - 4TET C86 155 1.703 3.505 -1.359 - 4TET C87 156 1.850 3.577 -0.896 - 4TET C88 157 1.787 3.454 -0.863 - 4TET H58 158 2.066 3.258 -0.929 - 4TET H59 159 2.152 3.459 -1.011 - 4TET H60 160 2.029 4.014 -1.124 - 4TET H61 161 2.450 3.987 -1.152 - 4TET H62 162 2.467 4.025 -0.984 - 4TET H63 163 2.455 4.155 -1.102 - 4TET H64 164 2.376 3.828 -0.972 - 4TET H65 165 2.241 3.637 -0.898 - 4TET H66 166 1.820 4.016 -1.050 - 4TET H67 167 1.577 4.012 -1.103 - 4TET H68 168 1.476 3.825 -1.213 - 4TET H69 169 1.865 3.622 -1.197 - 4TET H70 170 1.512 3.594 -1.312 - 4TET H71 171 1.679 3.441 -1.098 - 4TET H72 172 1.754 3.581 -1.419 - 4TET H73 173 1.656 3.437 -1.431 - 4TET H74 174 1.787 3.449 -1.316 - 4TET H75 175 1.812 3.677 -0.885 - 4TET H76 176 1.684 3.462 -0.828 - 5CAP C89 177 1.070 2.155 0.034 - 5CAP O9 178 1.146 2.136 0.150 - 5CAP H77 179 1.048 2.258 0.006 - 5CAP H78 180 0.978 2.097 0.037 - 5CAP H79 181 1.134 2.114 -0.044 - 6CAP C90 182 1.316 3.601 -0.887 - 6CAP C91 183 1.270 3.577 -1.032 - 6CAP C92 184 1.202 3.704 -1.081 - 6CAP C93 185 1.176 3.453 -1.026 - 6CAP O10 186 1.377 3.533 -1.120 - 6CAP C94 187 1.482 3.465 -1.075 - 6CAP O11 188 1.486 3.387 -0.979 - 6CAP H80 189 1.236 3.647 -0.828 - 6CAP H81 190 1.406 3.662 -0.884 - 6CAP H82 191 1.332 3.504 -0.838 - 6CAP H83 192 1.114 3.727 -1.021 - 6CAP H84 193 1.168 3.694 -1.185 - 6CAP H85 194 1.264 3.793 -1.082 - 6CAP H86 195 1.094 3.478 -0.959 - 6CAP H87 196 1.135 3.427 -1.125 - 6CAP H88 197 1.219 3.357 -0.994 - 4.34789 4.34789 4.34789 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22000.0 - 197 - 1TET C1 1 1.153 2.896 0.114 - 1TET O1 2 1.249 2.968 0.101 - 1TET C2 3 1.175 2.754 0.161 - 1TET C3 4 1.286 2.725 0.241 - 1TET C4 5 1.306 2.600 0.291 - 1TET C5 6 1.220 2.492 0.258 - 1TET C6 7 1.245 2.356 0.313 - 1TET C7 8 1.260 2.328 0.448 - 1TET C8 9 1.273 2.191 0.487 - 1TET C9 10 1.272 2.086 0.390 - 1TET O2 11 1.289 1.957 0.438 - 1TET C10 12 1.303 1.859 0.333 - 1TET C11 13 1.261 2.121 0.256 - 1TET C12 14 1.244 2.255 0.216 - 1TET C13 15 1.250 2.420 0.564 - 1TET C14 16 1.139 2.513 0.571 - 1TET C15 17 1.122 2.593 0.686 - 1TET C16 18 1.223 2.591 0.784 - 1TET C17 19 1.334 2.507 0.785 - 1TET C18 20 1.344 2.424 0.671 - 1TET C19 21 1.437 2.522 0.893 - 1TET N1 22 1.552 2.597 0.842 - 1TET C20 23 1.473 2.383 0.944 - 1TET C21 24 1.117 2.518 0.165 - 1TET C22 25 1.091 2.644 0.116 - 1TET H1 26 1.361 2.799 0.268 - 1TET H2 27 1.393 2.597 0.356 - 1TET H3 28 1.288 2.169 0.594 - 1TET H4 29 1.327 1.767 0.388 - 1TET H5 30 1.381 1.879 0.260 - 1TET H6 31 1.208 1.840 0.281 - 1TET H7 32 1.283 2.057 0.173 - 1TET H8 33 1.232 2.268 0.108 - 1TET H9 34 1.056 2.507 0.502 - 1TET H10 35 1.038 2.659 0.707 - 1TET H11 36 1.211 2.663 0.866 - 1TET H12 37 1.425 2.353 0.655 - 1TET H13 38 1.401 2.575 0.981 - 1TET H14 39 1.572 2.581 0.743 - 1TET H15 40 1.537 2.336 0.868 - 1TET H16 41 1.387 2.319 0.965 - 1TET H17 42 1.528 2.387 1.039 - 1TET H18 43 1.050 2.435 0.141 - 1TET H19 44 1.009 2.654 0.046 - 2TET C23 45 1.624 2.699 0.904 - 2TET O3 46 1.609 2.732 1.020 - 2TET C24 47 1.722 2.775 0.820 - 2TET C25 48 1.732 2.757 0.682 - 2TET C26 49 1.806 2.837 0.598 - 2TET C27 50 1.900 2.923 0.652 - 2TET C28 51 1.999 2.999 0.565 - 2TET C29 52 1.964 3.060 0.439 - 2TET C30 53 2.067 3.115 0.358 - 2TET C31 54 2.204 3.111 0.398 - 2TET O4 55 2.318 3.165 0.337 - 2TET C32 56 2.310 3.192 0.195 - 2TET C33 57 2.232 3.056 0.523 - 2TET C34 58 2.134 3.000 0.603 - 2TET C35 59 1.829 3.060 0.389 - 2TET C36 60 1.724 3.125 0.455 - 2TET C37 61 1.602 3.148 0.389 - 2TET C38 62 1.578 3.097 0.265 - 2TET C39 63 1.682 3.031 0.199 - 2TET C40 64 1.803 3.010 0.257 - 2TET C41 65 1.662 2.972 0.057 - 2TET N2 66 1.553 3.036 -0.012 - 2TET C42 67 1.620 2.822 0.069 - 2TET C43 68 1.898 2.942 0.788 - 2TET C44 69 1.811 2.877 0.870 - 2TET H20 70 1.662 2.684 0.640 - 2TET H21 71 1.806 2.822 0.490 - 2TET H22 72 2.044 3.159 0.261 - 2TET H23 73 2.403 3.243 0.166 - 2TET H24 74 2.228 3.259 0.167 - 2TET H25 75 2.304 3.099 0.138 - 2TET H26 76 2.334 3.053 0.557 - 2TET H27 77 2.158 2.962 0.702 - 2TET H28 78 1.739 3.166 0.554 - 2TET H29 79 1.521 3.204 0.436 - 2TET H30 80 1.487 3.124 0.214 - 2TET H31 81 1.870 2.947 0.200 - 2TET H32 82 1.755 2.975 -0.001 - 2TET H33 83 1.459 3.009 0.020 - 2TET H34 84 1.678 2.768 0.143 - 2TET H35 85 1.630 2.769 -0.027 - 2TET H36 86 1.514 2.811 0.094 - 2TET H37 87 1.958 3.023 0.830 - 2TET H38 88 1.811 2.908 0.974 - 3TET C45 89 1.563 3.140 -0.105 - 3TET O5 90 1.668 3.189 -0.126 - 3TET C46 91 1.446 3.187 -0.176 - 3TET C47 92 1.452 3.309 -0.234 - 3TET C48 93 1.329 3.360 -0.292 - 3TET C49 94 1.212 3.282 -0.297 - 3TET C50 95 1.089 3.347 -0.342 - 3TET C51 96 0.985 3.280 -0.411 - 3TET C52 97 0.862 3.346 -0.435 - 3TET C53 98 0.848 3.483 -0.418 - 3TET O6 99 0.737 3.556 -0.464 - 3TET C54 100 0.608 3.491 -0.489 - 3TET C55 101 0.946 3.544 -0.345 - 3TET C56 102 1.063 3.477 -0.305 - 3TET C57 103 0.992 3.142 -0.460 - 3TET C58 104 0.882 3.045 -0.435 - 3TET C59 105 0.889 2.914 -0.483 - 3TET C60 106 1.004 2.873 -0.555 - 3TET C61 107 1.110 2.962 -0.575 - 3TET C62 108 1.100 3.096 -0.534 - 3TET C63 109 1.239 2.905 -0.643 - 3TET N3 110 1.351 3.003 -0.626 - 3TET C64 111 1.210 2.901 -0.789 - 3TET C65 112 1.209 3.154 -0.243 - 3TET C66 113 1.328 3.108 -0.179 - 3TET H39 114 1.544 3.365 -0.243 - 3TET H40 115 1.325 3.460 -0.331 - 3TET H41 116 0.785 3.291 -0.486 - 3TET H42 117 0.527 3.563 -0.479 - 3TET H43 118 0.594 3.407 -0.420 - 3TET H44 119 0.605 3.446 -0.588 - 3TET H45 120 0.937 3.648 -0.313 - 3TET H46 121 1.138 3.531 -0.247 - 3TET H47 122 0.795 3.079 -0.380 - 3TET H48 123 0.801 2.852 -0.467 - 3TET H49 124 1.012 2.769 -0.589 - 3TET H50 125 1.180 3.166 -0.554 - 3TET H51 126 1.269 2.803 -0.614 - 3TET H52 127 1.371 3.066 -0.704 - 3TET H53 128 1.302 2.879 -0.844 - 3TET H54 129 1.179 2.998 -0.828 - 3TET H55 130 1.131 2.827 -0.800 - 3TET H56 131 1.115 3.098 -0.242 - 3TET H57 132 1.325 3.014 -0.126 - 4TET C67 133 1.449 2.992 -0.535 - 4TET O7 134 1.457 2.896 -0.456 - 4TET C68 135 1.543 3.106 -0.510 - 4TET C69 136 1.659 3.085 -0.440 - 4TET C70 137 1.746 3.191 -0.415 - 4TET C71 138 1.724 3.317 -0.478 - 4TET C72 139 1.813 3.429 -0.459 - 4TET C73 140 1.851 3.520 -0.562 - 4TET C74 141 1.939 3.627 -0.528 - 4TET C75 142 1.983 3.652 -0.403 - 4TET O8 143 2.059 3.768 -0.386 - 4TET C76 144 2.085 3.802 -0.251 - 4TET C77 145 1.946 3.564 -0.294 - 4TET C78 146 1.865 3.460 -0.328 - 4TET C79 147 1.803 3.523 -0.705 - 4TET C80 148 1.756 3.643 -0.761 - 4TET C81 149 1.700 3.649 -0.893 - 4TET C82 150 1.693 3.532 -0.970 - 4TET C83 151 1.738 3.414 -0.918 - 4TET C84 152 1.788 3.407 -0.787 - 4TET C85 153 1.730 3.287 -0.997 - 4TET N4 154 1.630 3.207 -0.931 - 4TET C86 155 1.857 3.207 -0.988 - 4TET C87 156 1.608 3.343 -0.549 - 4TET C88 157 1.513 3.236 -0.562 - 4TET H58 158 1.683 2.986 -0.404 - 4TET H59 159 1.831 3.172 -0.349 - 4TET H60 160 1.964 3.691 -0.611 - 4TET H61 161 2.094 3.911 -0.246 - 4TET H62 162 2.170 3.751 -0.205 - 4TET H63 163 1.993 3.786 -0.193 - 4TET H64 164 1.978 3.571 -0.191 - 4TET H65 165 1.843 3.396 -0.243 - 4TET H66 166 1.766 3.736 -0.707 - 4TET H67 167 1.657 3.737 -0.939 - 4TET H68 168 1.644 3.537 -1.067 - 4TET H69 169 1.825 3.315 -0.742 - 4TET H70 170 1.699 3.308 -1.100 - 4TET H71 171 1.654 3.181 -0.835 - 4TET H72 172 1.845 3.120 -1.054 - 4TET H73 173 1.887 3.173 -0.888 - 4TET H74 174 1.939 3.267 -1.029 - 4TET H75 175 1.583 3.444 -0.582 - 4TET H76 176 1.424 3.256 -0.620 - 5CAP C89 177 0.994 3.072 0.089 - 5CAP O9 178 1.028 2.934 0.099 - 5CAP H77 179 1.056 3.127 0.019 - 5CAP H78 180 1.000 3.118 0.188 - 5CAP H79 181 0.890 3.086 0.055 - 6CAP C90 182 1.205 3.319 -0.987 - 6CAP C91 183 1.301 3.269 -1.095 - 6CAP C92 184 1.296 3.369 -1.215 - 6CAP C93 185 1.257 3.125 -1.126 - 6CAP O10 186 1.441 3.282 -1.052 - 6CAP C94 187 1.496 3.210 -0.954 - 6CAP O11 188 1.438 3.143 -0.871 - 6CAP H80 189 1.225 3.422 -0.955 - 6CAP H81 190 1.203 3.249 -0.903 - 6CAP H82 191 1.100 3.321 -1.018 - 6CAP H83 192 1.346 3.456 -1.171 - 6CAP H84 193 1.192 3.388 -1.243 - 6CAP H85 194 1.354 3.329 -1.298 - 6CAP H86 195 1.251 3.071 -1.032 - 6CAP H87 196 1.160 3.114 -1.176 - 6CAP H88 197 1.325 3.081 -1.199 - 4.34041 4.34041 4.34041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28000.0 - 197 - 1TET C1 1 1.501 2.642 0.467 - 1TET O1 2 1.516 2.524 0.481 - 1TET C2 3 1.355 2.691 0.457 - 1TET C3 4 1.316 2.823 0.473 - 1TET C4 5 1.180 2.861 0.473 - 1TET C5 6 1.078 2.763 0.460 - 1TET C6 7 0.939 2.807 0.457 - 1TET C7 8 0.864 2.794 0.340 - 1TET C8 9 0.726 2.824 0.338 - 1TET C9 10 0.663 2.890 0.449 - 1TET O2 11 0.533 2.930 0.452 - 1TET C10 12 0.443 2.828 0.396 - 1TET C11 13 0.743 2.911 0.562 - 1TET C12 14 0.875 2.871 0.564 - 1TET C13 15 0.911 2.723 0.223 - 1TET C14 16 0.857 2.592 0.187 - 1TET C15 17 0.911 2.527 0.079 - 1TET C16 18 1.008 2.583 0.002 - 1TET C17 19 1.049 2.718 0.017 - 1TET C18 20 0.999 2.788 0.130 - 1TET C19 21 1.140 2.772 -0.092 - 1TET N1 22 1.271 2.785 -0.030 - 1TET C20 23 1.089 2.910 -0.141 - 1TET C21 24 1.111 2.629 0.453 - 1TET C22 25 1.251 2.596 0.449 - 1TET H1 26 1.394 2.900 0.479 - 1TET H2 27 1.150 2.965 0.479 - 1TET H3 28 0.669 2.810 0.247 - 1TET H4 29 0.353 2.819 0.459 - 1TET H5 30 0.492 2.731 0.393 - 1TET H6 31 0.415 2.863 0.296 - 1TET H7 32 0.695 2.968 0.640 - 1TET H8 33 0.927 2.881 0.659 - 1TET H9 34 0.776 2.554 0.249 - 1TET H10 35 0.881 2.425 0.056 - 1TET H11 36 1.060 2.518 -0.067 - 1TET H12 37 1.031 2.890 0.142 - 1TET H13 38 1.147 2.705 -0.178 - 1TET H14 39 1.270 2.794 0.071 - 1TET H15 40 0.986 2.904 -0.176 - 1TET H16 41 1.144 2.933 -0.232 - 1TET H17 42 1.088 2.990 -0.067 - 1TET H18 43 1.039 2.546 0.450 - 1TET H19 44 1.279 2.490 0.455 - 2TET C23 45 1.382 2.813 -0.101 - 2TET O3 46 1.379 2.801 -0.223 - 2TET C24 47 1.511 2.842 -0.039 - 2TET C25 48 1.532 2.824 0.099 - 2TET C26 49 1.646 2.871 0.162 - 2TET C27 50 1.747 2.935 0.084 - 2TET C28 51 1.865 2.995 0.142 - 2TET C29 52 1.990 2.994 0.085 - 2TET C30 53 2.095 3.080 0.129 - 2TET C31 54 2.076 3.161 0.247 - 2TET O4 55 2.179 3.240 0.300 - 2TET C32 56 2.301 3.244 0.236 - 2TET C33 57 1.956 3.149 0.316 - 2TET C34 58 1.858 3.066 0.264 - 2TET C35 59 2.029 2.902 -0.023 - 2TET C36 60 2.084 2.957 -0.145 - 2TET C37 61 2.104 2.874 -0.254 - 2TET C38 62 2.075 2.739 -0.256 - 2TET C39 63 2.023 2.680 -0.135 - 2TET C40 64 1.998 2.765 -0.028 - 2TET C41 65 2.001 2.532 -0.137 - 2TET N2 66 1.859 2.508 -0.162 - 2TET C42 67 2.041 2.474 -0.005 - 2TET C43 68 1.724 2.948 -0.052 - 2TET C44 69 1.611 2.905 -0.114 - 2TET H20 70 1.455 2.780 0.163 - 2TET H21 71 1.663 2.852 0.269 - 2TET H22 72 2.185 3.073 0.069 - 2TET H23 73 2.292 3.314 0.153 - 2TET H24 74 2.346 3.150 0.201 - 2TET H25 75 2.378 3.280 0.305 - 2TET H26 76 1.937 3.193 0.413 - 2TET H27 77 1.768 3.059 0.326 - 2TET H28 78 2.104 3.063 -0.158 - 2TET H29 79 2.148 2.915 -0.345 - 2TET H30 80 2.092 2.681 -0.345 - 2TET H31 81 1.945 2.710 0.048 - 2TET H32 82 2.064 2.483 -0.211 - 2TET H33 83 1.797 2.589 -0.150 - 2TET H34 84 1.960 2.480 0.067 - 2TET H35 85 2.131 2.516 0.040 - 2TET H36 86 2.053 2.365 -0.012 - 2TET H37 87 1.798 2.998 -0.114 - 2TET H38 88 1.610 2.915 -0.222 - 3TET C45 89 1.806 2.379 -0.187 - 3TET O5 90 1.877 2.281 -0.203 - 3TET C46 91 1.659 2.374 -0.205 - 3TET C47 92 1.578 2.484 -0.210 - 3TET C48 93 1.440 2.469 -0.226 - 3TET C49 94 1.380 2.349 -0.238 - 3TET C50 95 1.231 2.340 -0.241 - 3TET C51 96 1.142 2.417 -0.325 - 3TET C52 97 1.004 2.399 -0.304 - 3TET C53 98 0.953 2.302 -0.217 - 3TET O6 99 0.816 2.266 -0.211 - 3TET C54 100 0.734 2.320 -0.306 - 3TET C55 101 1.037 2.227 -0.142 - 3TET C56 102 1.173 2.249 -0.153 - 3TET C57 103 1.184 2.504 -0.433 - 3TET C58 104 1.277 2.468 -0.535 - 3TET C59 105 1.298 2.553 -0.644 - 3TET C60 106 1.249 2.679 -0.647 - 3TET C61 107 1.168 2.726 -0.545 - 3TET C62 108 1.133 2.632 -0.444 - 3TET C63 109 1.129 2.871 -0.559 - 3TET N3 110 1.210 2.958 -0.479 - 3TET C64 111 0.990 2.898 -0.495 - 3TET C65 112 1.468 2.238 -0.229 - 3TET C66 113 1.607 2.242 -0.206 - 3TET H39 114 1.603 2.589 -0.203 - 3TET H40 115 1.377 2.558 -0.219 - 3TET H41 116 0.941 2.456 -0.373 - 3TET H42 117 0.772 2.296 -0.406 - 3TET H43 118 0.727 2.427 -0.283 - 3TET H44 119 0.633 2.279 -0.298 - 3TET H45 120 0.992 2.150 -0.079 - 3TET H46 121 1.232 2.195 -0.080 - 3TET H47 122 1.319 2.368 -0.542 - 3TET H48 123 1.350 2.523 -0.735 - 3TET H49 124 1.272 2.737 -0.736 - 3TET H50 125 1.055 2.673 -0.379 - 3TET H51 126 1.115 2.898 -0.664 - 3TET H52 127 1.284 2.917 -0.423 - 3TET H53 128 0.914 2.830 -0.535 - 3TET H54 129 0.958 2.998 -0.524 - 3TET H55 130 1.000 2.886 -0.387 - 3TET H56 131 1.418 2.142 -0.240 - 3TET H57 132 1.669 2.155 -0.195 - 4TET C67 133 1.243 3.087 -0.526 - 4TET O7 134 1.193 3.134 -0.631 - 4TET C68 135 1.355 3.157 -0.465 - 4TET C69 136 1.431 3.252 -0.538 - 4TET C70 137 1.530 3.330 -0.470 - 4TET C71 138 1.563 3.305 -0.333 - 4TET C72 139 1.661 3.386 -0.262 - 4TET C73 140 1.688 3.522 -0.281 - 4TET C74 141 1.791 3.588 -0.218 - 4TET C75 142 1.876 3.517 -0.133 - 4TET O8 143 1.975 3.574 -0.066 - 4TET C76 144 2.106 3.523 -0.095 - 4TET C77 145 1.848 3.383 -0.110 - 4TET C78 146 1.746 3.318 -0.176 - 4TET C79 147 1.609 3.612 -0.369 - 4TET C80 148 1.471 3.609 -0.370 - 4TET C81 149 1.391 3.694 -0.448 - 4TET C82 150 1.455 3.784 -0.536 - 4TET C83 151 1.594 3.791 -0.541 - 4TET C84 152 1.669 3.703 -0.456 - 4TET C85 153 1.665 3.890 -0.623 - 4TET N4 154 1.649 4.025 -0.577 - 4TET C86 155 1.617 3.896 -0.767 - 4TET C87 156 1.489 3.208 -0.268 - 4TET C88 157 1.390 3.136 -0.332 - 4TET H58 158 1.401 3.277 -0.639 - 4TET H59 159 1.578 3.409 -0.528 - 4TET H60 160 1.811 3.693 -0.238 - 4TET H61 161 2.117 3.420 -0.059 - 4TET H62 162 2.183 3.574 -0.034 - 4TET H63 163 2.123 3.519 -0.203 - 4TET H64 164 1.916 3.333 -0.041 - 4TET H65 165 1.740 3.211 -0.156 - 4TET H66 166 1.409 3.537 -0.317 - 4TET H67 167 1.282 3.693 -0.455 - 4TET H68 168 1.398 3.844 -0.607 - 4TET H69 169 1.777 3.715 -0.455 - 4TET H70 170 1.771 3.864 -0.632 - 4TET H71 171 1.591 4.093 -0.626 - 4TET H72 172 1.623 3.798 -0.817 - 4TET H73 173 1.675 3.964 -0.830 - 4TET H74 174 1.511 3.924 -0.764 - 4TET H75 175 1.511 3.174 -0.167 - 4TET H76 176 1.323 3.075 -0.272 - 5CAP C89 177 1.734 2.687 0.466 - 5CAP O9 178 1.597 2.733 0.476 - 5CAP H77 179 1.787 2.754 0.398 - 5CAP H78 180 1.750 2.584 0.433 - 5CAP H79 181 1.785 2.696 0.562 - 6CAP C90 182 1.774 4.263 -0.235 - 6CAP C91 183 1.772 4.308 -0.377 - 6CAP C92 184 1.913 4.329 -0.434 - 6CAP C93 185 1.694 4.441 -0.383 - 6CAP O10 186 1.700 4.216 -0.466 - 6CAP C94 187 1.729 4.083 -0.482 - 6CAP O11 188 1.819 4.017 -0.428 - 6CAP H80 189 1.675 4.225 -0.211 - 6CAP H81 190 1.799 4.344 -0.165 - 6CAP H82 191 1.841 4.177 -0.227 - 6CAP H83 192 1.904 4.376 -0.532 - 6CAP H84 193 1.970 4.235 -0.438 - 6CAP H85 194 1.968 4.394 -0.366 - 6CAP H86 195 1.596 4.424 -0.336 - 6CAP H87 196 1.747 4.518 -0.327 - 6CAP H88 197 1.687 4.472 -0.486 - 4.33866 4.33866 4.33866 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30000.0 - 197 - 1TET C1 1 1.430 3.035 0.460 - 1TET O1 2 1.521 2.954 0.445 - 1TET C2 3 1.295 2.977 0.467 - 1TET C3 4 1.176 3.051 0.486 - 1TET C4 5 1.050 2.985 0.492 - 1TET C5 6 1.038 2.844 0.484 - 1TET C6 7 0.911 2.776 0.488 - 1TET C7 8 0.872 2.683 0.393 - 1TET C8 9 0.747 2.615 0.406 - 1TET C9 10 0.665 2.640 0.521 - 1TET O2 11 0.540 2.580 0.539 - 1TET C10 12 0.482 2.528 0.422 - 1TET C11 13 0.704 2.735 0.612 - 1TET C12 14 0.825 2.806 0.595 - 1TET C13 15 0.945 2.656 0.270 - 1TET C14 16 0.939 2.528 0.210 - 1TET C15 17 1.013 2.504 0.097 - 1TET C16 18 1.071 2.611 0.027 - 1TET C17 19 1.051 2.742 0.070 - 1TET C18 20 0.996 2.769 0.194 - 1TET C19 21 1.105 2.845 -0.024 - 1TET N1 22 1.249 2.861 0.007 - 1TET C20 23 1.030 2.978 -0.023 - 1TET C21 24 1.162 2.771 0.465 - 1TET C22 25 1.279 2.834 0.462 - 1TET H1 26 1.183 3.159 0.498 - 1TET H2 27 0.957 3.039 0.510 - 1TET H3 28 0.717 2.553 0.322 - 1TET H4 29 0.490 2.597 0.338 - 1TET H5 30 0.373 2.519 0.438 - 1TET H6 31 0.527 2.434 0.388 - 1TET H7 32 0.645 2.750 0.701 - 1TET H8 33 0.855 2.880 0.668 - 1TET H9 34 0.898 2.441 0.261 - 1TET H10 35 1.023 2.404 0.054 - 1TET H11 36 1.120 2.590 -0.068 - 1TET H12 37 0.989 2.872 0.228 - 1TET H13 38 1.088 2.818 -0.129 - 1TET H14 39 1.277 2.852 0.104 - 1TET H15 40 0.922 2.967 -0.038 - 1TET H16 41 1.070 3.044 -0.100 - 1TET H17 42 1.046 3.027 0.073 - 1TET H18 43 1.167 2.665 0.446 - 1TET H19 44 1.362 2.767 0.444 - 2TET C23 45 1.351 2.855 -0.083 - 2TET O3 46 1.327 2.835 -0.205 - 2TET C24 47 1.493 2.877 -0.043 - 2TET C25 48 1.529 2.912 0.084 - 2TET C26 49 1.665 2.938 0.112 - 2TET C27 50 1.761 2.934 0.013 - 2TET C28 51 1.897 2.980 0.043 - 2TET C29 52 2.018 2.929 -0.018 - 2TET C30 53 2.143 2.985 0.020 - 2TET C31 54 2.157 3.071 0.126 - 2TET O4 55 2.289 3.096 0.170 - 2TET C32 56 2.318 3.213 0.249 - 2TET C33 57 2.045 3.116 0.190 - 2TET C34 58 1.912 3.077 0.145 - 2TET C35 59 2.021 2.813 -0.108 - 2TET C36 60 2.076 2.829 -0.233 - 2TET C37 61 2.098 2.722 -0.317 - 2TET C38 62 2.055 2.595 -0.279 - 2TET C39 63 1.997 2.571 -0.155 - 2TET C40 64 1.985 2.682 -0.063 - 2TET C41 65 1.949 2.430 -0.122 - 2TET N2 66 1.803 2.439 -0.143 - 2TET C42 67 1.988 2.378 0.018 - 2TET C43 68 1.721 2.894 -0.116 - 2TET C44 69 1.592 2.865 -0.143 - 2TET H20 70 1.453 2.916 0.161 - 2TET H21 71 1.692 2.964 0.214 - 2TET H22 72 2.230 2.941 -0.029 - 2TET H23 73 2.274 3.206 0.348 - 2TET H24 74 2.278 3.301 0.197 - 2TET H25 75 2.425 3.224 0.266 - 2TET H26 76 2.041 3.169 0.284 - 2TET H27 77 1.832 3.126 0.198 - 2TET H28 78 2.103 2.932 -0.257 - 2TET H29 79 2.145 2.732 -0.414 - 2TET H30 80 2.074 2.509 -0.342 - 2TET H31 81 1.942 2.667 0.036 - 2TET H32 82 1.991 2.361 -0.197 - 2TET H33 83 1.768 2.533 -0.164 - 2TET H34 84 1.956 2.273 0.023 - 2TET H35 85 1.933 2.435 0.094 - 2TET H36 86 2.095 2.385 0.033 - 2TET H37 87 1.792 2.884 -0.198 - 2TET H38 88 1.574 2.841 -0.247 - 3TET C45 89 1.727 2.324 -0.178 - 3TET O5 90 1.786 2.218 -0.189 - 3TET C46 91 1.587 2.324 -0.198 - 3TET C47 92 1.508 2.432 -0.155 - 3TET C48 93 1.368 2.431 -0.169 - 3TET C49 94 1.300 2.328 -0.231 - 3TET C50 95 1.157 2.336 -0.241 - 3TET C51 96 1.090 2.442 -0.310 - 3TET C52 97 0.949 2.435 -0.308 - 3TET C53 98 0.872 2.335 -0.241 - 3TET O6 99 0.735 2.313 -0.245 - 3TET C54 100 0.656 2.422 -0.292 - 3TET C55 101 0.947 2.232 -0.178 - 3TET C56 102 1.087 2.236 -0.176 - 3TET C57 103 1.163 2.555 -0.385 - 3TET C58 104 1.272 2.533 -0.470 - 3TET C59 105 1.326 2.624 -0.548 - 3TET C60 106 1.276 2.757 -0.545 - 3TET C61 107 1.162 2.784 -0.462 - 3TET C62 108 1.111 2.684 -0.381 - 3TET C63 109 1.103 2.926 -0.465 - 3TET N3 110 1.195 3.012 -0.392 - 3TET C64 111 0.959 2.950 -0.408 - 3TET C65 112 1.377 2.217 -0.273 - 3TET C66 113 1.517 2.217 -0.258 - 3TET H39 114 1.558 2.511 -0.099 - 3TET H40 115 1.308 2.518 -0.145 - 3TET H41 116 0.891 2.514 -0.356 - 3TET H42 117 0.685 2.507 -0.231 - 3TET H43 118 0.553 2.397 -0.267 - 3TET H44 119 0.678 2.433 -0.398 - 3TET H45 120 0.881 2.161 -0.130 - 3TET H46 121 1.148 2.162 -0.125 - 3TET H47 122 1.314 2.433 -0.469 - 3TET H48 123 1.411 2.606 -0.613 - 3TET H49 124 1.317 2.833 -0.610 - 3TET H50 125 1.028 2.695 -0.312 - 3TET H51 126 1.098 2.956 -0.571 - 3TET H52 127 1.249 2.968 -0.318 - 3TET H53 128 0.961 2.912 -0.305 - 3TET H54 129 0.884 2.897 -0.468 - 3TET H55 130 0.944 3.059 -0.407 - 3TET H56 131 1.325 2.128 -0.309 - 3TET H57 132 1.576 2.135 -0.299 - 4TET C67 133 1.248 3.129 -0.449 - 4TET O7 134 1.195 3.184 -0.545 - 4TET C68 135 1.368 3.191 -0.400 - 4TET C69 136 1.452 3.271 -0.484 - 4TET C70 137 1.559 3.331 -0.418 - 4TET C71 138 1.594 3.304 -0.290 - 4TET C72 139 1.720 3.366 -0.235 - 4TET C73 140 1.749 3.501 -0.247 - 4TET C74 141 1.869 3.547 -0.197 - 4TET C75 142 1.969 3.464 -0.149 - 4TET O8 143 2.088 3.524 -0.110 - 4TET C76 144 2.168 3.455 -0.014 - 4TET C77 145 1.940 3.329 -0.137 - 4TET C78 146 1.820 3.279 -0.184 - 4TET C79 147 1.664 3.600 -0.309 - 4TET C80 148 1.535 3.625 -0.255 - 4TET C81 149 1.453 3.715 -0.316 - 4TET C82 150 1.493 3.785 -0.431 - 4TET C83 151 1.619 3.752 -0.491 - 4TET C84 152 1.704 3.668 -0.425 - 4TET C85 153 1.667 3.821 -0.619 - 4TET N4 154 1.677 3.968 -0.593 - 4TET C86 155 1.567 3.791 -0.731 - 4TET C87 156 1.514 3.221 -0.216 - 4TET C88 157 1.397 3.168 -0.264 - 4TET H58 158 1.444 3.283 -0.590 - 4TET H59 159 1.630 3.389 -0.475 - 4TET H60 160 1.898 3.650 -0.213 - 4TET H61 161 2.253 3.518 0.011 - 4TET H62 162 2.215 3.364 -0.053 - 4TET H63 163 2.118 3.428 0.080 - 4TET H64 164 2.012 3.264 -0.089 - 4TET H65 165 1.803 3.172 -0.176 - 4TET H66 166 1.508 3.560 -0.171 - 4TET H67 167 1.355 3.740 -0.275 - 4TET H68 168 1.420 3.855 -0.472 - 4TET H69 169 1.806 3.660 -0.460 - 4TET H70 170 1.759 3.773 -0.653 - 4TET H71 171 1.601 4.017 -0.546 - 4TET H72 172 1.597 3.831 -0.829 - 4TET H73 173 1.471 3.839 -0.710 - 4TET H74 174 1.563 3.684 -0.748 - 4TET H75 175 1.542 3.187 -0.117 - 4TET H76 176 1.331 3.104 -0.206 - 5CAP C89 177 1.557 3.230 0.397 - 5CAP O9 178 1.437 3.171 0.458 - 5CAP H77 179 1.560 3.330 0.438 - 5CAP H78 180 1.560 3.237 0.287 - 5CAP H79 181 1.652 3.187 0.433 - 6CAP C90 182 1.960 4.238 -0.457 - 6CAP C91 183 1.872 4.267 -0.586 - 6CAP C92 184 1.952 4.279 -0.715 - 6CAP C93 185 1.813 4.397 -0.556 - 6CAP O10 186 1.763 4.177 -0.601 - 6CAP C94 187 1.787 4.044 -0.614 - 6CAP O11 188 1.890 3.987 -0.630 - 6CAP H80 189 2.012 4.143 -0.473 - 6CAP H81 190 1.910 4.225 -0.361 - 6CAP H82 191 2.035 4.317 -0.442 - 6CAP H83 192 2.035 4.350 -0.714 - 6CAP H84 193 1.889 4.305 -0.801 - 6CAP H85 194 2.003 4.183 -0.733 - 6CAP H86 195 1.888 4.477 -0.550 - 6CAP H87 196 1.742 4.439 -0.627 - 6CAP H88 197 1.763 4.402 -0.458 - 4.35042 4.35042 4.35042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32000.0 - 197 - 1TET C1 1 1.528 2.725 0.423 - 1TET O1 2 1.576 2.612 0.401 - 1TET C2 3 1.379 2.738 0.424 - 1TET C3 4 1.317 2.862 0.441 - 1TET C4 5 1.178 2.869 0.446 - 1TET C5 6 1.100 2.754 0.429 - 1TET C6 7 0.956 2.767 0.441 - 1TET C7 8 0.862 2.704 0.358 - 1TET C8 9 0.729 2.694 0.398 - 1TET C9 10 0.679 2.760 0.514 - 1TET O2 11 0.546 2.761 0.537 - 1TET C10 12 0.495 2.818 0.658 - 1TET C11 13 0.775 2.822 0.591 - 1TET C12 14 0.912 2.827 0.558 - 1TET C13 15 0.907 2.654 0.227 - 1TET C14 16 0.886 2.521 0.188 - 1TET C15 17 0.926 2.469 0.066 - 1TET C16 18 0.990 2.555 -0.022 - 1TET C17 19 1.012 2.692 0.005 - 1TET C18 20 0.976 2.739 0.132 - 1TET C19 21 1.076 2.788 -0.091 - 1TET N1 22 1.210 2.822 -0.043 - 1TET C20 23 0.983 2.897 -0.131 - 1TET C21 24 1.160 2.636 0.400 - 1TET C22 25 1.301 2.625 0.409 - 1TET H1 26 1.371 2.955 0.447 - 1TET H2 27 1.124 2.961 0.467 - 1TET H3 28 0.664 2.641 0.331 - 1TET H4 29 0.517 2.759 0.747 - 1TET H5 30 0.388 2.833 0.641 - 1TET H6 31 0.548 2.912 0.675 - 1TET H7 32 0.741 2.869 0.682 - 1TET H8 33 0.982 2.883 0.619 - 1TET H9 34 0.839 2.462 0.266 - 1TET H10 35 0.920 2.364 0.043 - 1TET H11 36 1.016 2.521 -0.122 - 1TET H12 37 0.999 2.839 0.168 - 1TET H13 38 1.092 2.722 -0.177 - 1TET H14 39 1.219 2.858 0.052 - 1TET H15 40 1.048 2.981 -0.162 - 1TET H16 41 0.922 2.930 -0.047 - 1TET H17 42 0.920 2.869 -0.216 - 1TET H18 43 1.103 2.544 0.396 - 1TET H19 44 1.342 2.525 0.406 - 2TET C23 45 1.316 2.832 -0.128 - 2TET O3 46 1.302 2.816 -0.247 - 2TET C24 47 1.446 2.873 -0.072 - 2TET C25 48 1.469 2.899 0.063 - 2TET C26 49 1.586 2.952 0.109 - 2TET C27 50 1.699 2.971 0.029 - 2TET C28 51 1.824 3.023 0.092 - 2TET C29 52 1.952 3.009 0.035 - 2TET C30 53 2.063 3.072 0.089 - 2TET C31 54 2.049 3.173 0.188 - 2TET O4 55 2.164 3.228 0.230 - 2TET C32 56 2.150 3.310 0.352 - 2TET C33 57 1.920 3.193 0.241 - 2TET C34 58 1.814 3.115 0.196 - 2TET C35 59 1.983 2.905 -0.060 - 2TET C36 60 2.030 2.935 -0.188 - 2TET C37 61 2.048 2.838 -0.287 - 2TET C38 62 2.033 2.704 -0.263 - 2TET C39 63 1.980 2.669 -0.135 - 2TET C40 64 1.955 2.769 -0.037 - 2TET C41 65 1.956 2.524 -0.112 - 2TET N2 66 1.814 2.500 -0.116 - 2TET C42 67 2.007 2.486 0.025 - 2TET C43 68 1.679 2.943 -0.113 - 2TET C44 69 1.556 2.899 -0.157 - 2TET H20 70 1.386 2.883 0.130 - 2TET H21 71 1.604 2.968 0.214 - 2TET H22 72 2.164 3.048 0.057 - 2TET H23 73 2.078 3.392 0.343 - 2TET H24 74 2.243 3.366 0.367 - 2TET H25 75 2.123 3.243 0.434 - 2TET H26 76 1.896 3.268 0.317 - 2TET H27 77 1.719 3.124 0.248 - 2TET H28 78 2.063 3.037 -0.206 - 2TET H29 79 2.100 2.863 -0.379 - 2TET H30 80 2.061 2.633 -0.339 - 2TET H31 81 1.906 2.733 0.054 - 2TET H32 82 2.010 2.466 -0.188 - 2TET H33 83 1.753 2.556 -0.057 - 2TET H34 84 2.021 2.378 0.034 - 2TET H35 85 1.938 2.518 0.104 - 2TET H36 86 2.098 2.541 0.050 - 2TET H37 87 1.768 2.952 -0.173 - 2TET H38 88 1.549 2.880 -0.264 - 3TET C45 89 1.766 2.385 -0.186 - 3TET O5 90 1.843 2.301 -0.231 - 3TET C46 91 1.619 2.367 -0.208 - 3TET C47 92 1.535 2.481 -0.206 - 3TET C48 93 1.400 2.465 -0.244 - 3TET C49 94 1.345 2.335 -0.259 - 3TET C50 95 1.201 2.322 -0.275 - 3TET C51 96 1.116 2.395 -0.369 - 3TET C52 97 0.984 2.367 -0.378 - 3TET C53 98 0.922 2.285 -0.280 - 3TET O6 99 0.788 2.260 -0.286 - 3TET C54 100 0.701 2.329 -0.378 - 3TET C55 101 0.998 2.224 -0.181 - 3TET C56 102 1.137 2.242 -0.186 - 3TET C57 103 1.177 2.486 -0.468 - 3TET C58 104 1.289 2.449 -0.544 - 3TET C59 105 1.353 2.540 -0.630 - 3TET C60 106 1.304 2.668 -0.646 - 3TET C61 107 1.185 2.704 -0.583 - 3TET C62 108 1.124 2.615 -0.490 - 3TET C63 109 1.137 2.845 -0.604 - 3TET N3 110 1.220 2.936 -0.525 - 3TET C64 111 0.993 2.868 -0.552 - 3TET C65 112 1.433 2.222 -0.241 - 3TET C66 113 1.568 2.239 -0.222 - 3TET H39 114 1.582 2.576 -0.192 - 3TET H40 115 1.338 2.554 -0.251 - 3TET H41 116 0.927 2.419 -0.454 - 3TET H42 117 0.696 2.436 -0.362 - 3TET H43 118 0.601 2.294 -0.351 - 3TET H44 119 0.722 2.299 -0.482 - 3TET H45 120 0.948 2.163 -0.106 - 3TET H46 121 1.187 2.196 -0.100 - 3TET H47 122 1.329 2.348 -0.531 - 3TET H48 123 1.445 2.511 -0.681 - 3TET H49 124 1.345 2.738 -0.718 - 3TET H50 125 1.040 2.646 -0.429 - 3TET H51 126 1.140 2.873 -0.709 - 3TET H52 127 1.264 2.897 -0.443 - 3TET H53 128 0.976 2.849 -0.446 - 3TET H54 129 0.939 2.793 -0.610 - 3TET H55 130 0.969 2.970 -0.584 - 3TET H56 131 1.406 2.117 -0.252 - 3TET H57 132 1.632 2.152 -0.219 - 4TET C67 133 1.257 3.062 -0.566 - 4TET O7 134 1.210 3.106 -0.672 - 4TET C68 135 1.359 3.148 -0.500 - 4TET C69 136 1.442 3.238 -0.570 - 4TET C70 137 1.540 3.317 -0.503 - 4TET C71 138 1.562 3.307 -0.361 - 4TET C72 139 1.671 3.379 -0.289 - 4TET C73 140 1.709 3.515 -0.304 - 4TET C74 141 1.817 3.561 -0.233 - 4TET C75 142 1.892 3.483 -0.147 - 4TET O8 143 2.000 3.545 -0.086 - 4TET C76 144 2.091 3.466 -0.012 - 4TET C77 145 1.849 3.356 -0.121 - 4TET C78 146 1.735 3.306 -0.191 - 4TET C79 147 1.641 3.617 -0.390 - 4TET C80 148 1.500 3.638 -0.385 - 4TET C81 149 1.444 3.742 -0.467 - 4TET C82 150 1.527 3.830 -0.534 - 4TET C83 151 1.670 3.820 -0.526 - 4TET C84 152 1.725 3.704 -0.468 - 4TET C85 153 1.761 3.921 -0.596 - 4TET N4 154 1.731 4.057 -0.543 - 4TET C86 155 1.747 3.910 -0.750 - 4TET C87 156 1.476 3.214 -0.295 - 4TET C88 157 1.374 3.148 -0.361 - 4TET H58 158 1.431 3.246 -0.677 - 4TET H59 159 1.606 3.379 -0.563 - 4TET H60 160 1.851 3.664 -0.241 - 4TET H61 161 2.116 3.376 -0.070 - 4TET H62 162 2.045 3.437 0.083 - 4TET H63 163 2.182 3.522 0.011 - 4TET H64 164 1.886 3.282 -0.050 - 4TET H65 165 1.707 3.205 -0.161 - 4TET H66 166 1.435 3.565 -0.336 - 4TET H67 167 1.337 3.749 -0.481 - 4TET H68 168 1.486 3.911 -0.592 - 4TET H69 169 1.832 3.687 -0.463 - 4TET H70 170 1.866 3.896 -0.575 - 4TET H71 171 1.639 4.070 -0.503 - 4TET H72 172 1.753 3.806 -0.785 - 4TET H73 173 1.829 3.970 -0.792 - 4TET H74 174 1.655 3.958 -0.783 - 4TET H75 175 1.487 3.203 -0.188 - 4TET H76 176 1.309 3.078 -0.310 - 5CAP C89 177 1.742 2.824 0.439 - 5CAP O9 178 1.601 2.844 0.441 - 5CAP H77 179 1.796 2.919 0.451 - 5CAP H78 180 1.774 2.777 0.345 - 5CAP H79 181 1.774 2.768 0.526 - 6CAP C90 182 1.974 4.238 -0.243 - 6CAP C91 183 1.858 4.317 -0.314 - 6CAP C92 184 1.925 4.428 -0.392 - 6CAP C93 185 1.764 4.358 -0.202 - 6CAP O10 186 1.773 4.238 -0.404 - 6CAP C94 187 1.820 4.142 -0.485 - 6CAP O11 188 1.937 4.131 -0.526 - 6CAP H80 189 1.938 4.142 -0.206 - 6CAP H81 190 2.014 4.289 -0.155 - 6CAP H82 191 2.051 4.212 -0.316 - 6CAP H83 192 1.852 4.510 -0.402 - 6CAP H84 193 1.953 4.412 -0.496 - 6CAP H85 194 2.012 4.472 -0.344 - 6CAP H86 195 1.819 4.406 -0.121 - 6CAP H87 196 1.690 4.429 -0.240 - 6CAP H88 197 1.708 4.274 -0.158 - 4.34797 4.34797 4.34797 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36000.0 - 197 - 1TET C1 1 0.671 2.939 0.139 - 1TET O1 2 0.675 2.993 0.028 - 1TET C2 3 0.798 2.889 0.210 - 1TET C3 4 0.914 2.964 0.200 - 1TET C4 5 1.032 2.914 0.264 - 1TET C5 6 1.027 2.788 0.329 - 1TET C6 7 1.155 2.728 0.388 - 1TET C7 8 1.254 2.806 0.458 - 1TET C8 9 1.364 2.741 0.516 - 1TET C9 10 1.376 2.600 0.508 - 1TET O2 11 1.483 2.534 0.555 - 1TET C10 12 1.602 2.599 0.605 - 1TET C11 13 1.281 2.525 0.432 - 1TET C12 14 1.176 2.590 0.370 - 1TET C13 15 1.242 2.958 0.486 - 1TET C14 16 1.127 3.012 0.542 - 1TET C15 17 1.131 3.142 0.583 - 1TET C16 18 1.246 3.223 0.574 - 1TET C17 19 1.357 3.173 0.505 - 1TET C18 20 1.354 3.041 0.463 - 1TET C19 21 1.479 3.261 0.494 - 1TET N1 22 1.581 3.191 0.418 - 1TET C20 23 1.548 3.278 0.634 - 1TET C21 24 0.908 2.717 0.339 - 1TET C22 25 0.796 2.768 0.282 - 1TET H1 26 0.925 3.049 0.134 - 1TET H2 27 1.127 2.965 0.248 - 1TET H3 28 1.430 2.809 0.568 - 1TET H4 29 1.578 2.665 0.688 - 1TET H5 30 1.662 2.660 0.537 - 1TET H6 31 1.670 2.520 0.638 - 1TET H7 32 1.307 2.420 0.426 - 1TET H8 33 1.122 2.533 0.294 - 1TET H9 34 1.039 2.953 0.565 - 1TET H10 35 1.043 3.186 0.630 - 1TET H11 36 1.256 3.323 0.614 - 1TET H12 37 1.442 2.997 0.416 - 1TET H13 38 1.450 3.360 0.456 - 1TET H14 39 1.637 3.123 0.471 - 1TET H15 40 1.545 3.178 0.681 - 1TET H16 41 1.496 3.353 0.695 - 1TET H17 42 1.651 3.313 0.622 - 1TET H18 43 0.903 2.622 0.393 - 1TET H19 44 0.699 2.720 0.294 - 2TET C23 45 1.603 3.200 0.279 - 2TET O3 46 1.523 3.271 0.219 - 2TET C24 47 1.709 3.131 0.210 - 2TET C25 48 1.745 3.183 0.088 - 2TET C26 49 1.854 3.130 0.023 - 2TET C27 50 1.924 3.017 0.065 - 2TET C28 51 2.021 2.955 -0.020 - 2TET C29 52 2.031 2.813 -0.044 - 2TET C30 53 2.135 2.770 -0.134 - 2TET C31 54 2.220 2.861 -0.203 - 2TET O4 55 2.324 2.817 -0.286 - 2TET C32 56 2.384 2.684 -0.282 - 2TET C33 57 2.206 2.995 -0.177 - 2TET C34 58 2.108 3.039 -0.089 - 2TET C35 59 1.957 2.708 0.025 - 2TET C36 60 2.019 2.603 0.085 - 2TET C37 61 1.955 2.507 0.161 - 2TET C38 62 1.817 2.510 0.167 - 2TET C39 63 1.744 2.616 0.116 - 2TET C40 64 1.815 2.712 0.045 - 2TET C41 65 1.593 2.631 0.133 - 2TET N2 66 1.523 2.658 0.007 - 2TET C42 67 1.555 2.748 0.227 - 2TET C43 68 1.886 2.973 0.194 - 2TET C44 69 1.782 3.026 0.269 - 2TET H20 70 1.694 3.261 0.034 - 2TET H21 71 1.877 3.174 -0.072 - 2TET H22 72 2.140 2.664 -0.156 - 2TET H23 73 2.320 2.604 -0.319 - 2TET H24 74 2.411 2.665 -0.178 - 2TET H25 75 2.484 2.693 -0.327 - 2TET H26 76 2.269 3.061 -0.237 - 2TET H27 77 2.104 3.146 -0.066 - 2TET H28 78 2.128 2.605 0.084 - 2TET H29 79 2.010 2.423 0.202 - 2TET H30 80 1.777 2.428 0.228 - 2TET H31 81 1.764 2.801 0.008 - 2TET H32 82 1.555 2.535 0.170 - 2TET H33 83 1.523 2.757 -0.018 - 2TET H34 84 1.610 2.830 0.181 - 2TET H35 85 1.594 2.715 0.324 - 2TET H36 86 1.447 2.768 0.228 - 2TET H37 87 1.945 2.890 0.233 - 2TET H38 88 1.759 2.981 0.364 - 3TET C45 89 1.472 2.562 -0.074 - 3TET O5 90 1.498 2.446 -0.048 - 3TET C46 91 1.397 2.598 -0.196 - 3TET C47 92 1.382 2.731 -0.233 - 3TET C48 93 1.312 2.771 -0.347 - 3TET C49 94 1.254 2.670 -0.428 - 3TET C50 95 1.187 2.702 -0.551 - 3TET C51 96 1.250 2.759 -0.658 - 3TET C52 97 1.175 2.811 -0.762 - 3TET C53 98 1.041 2.793 -0.766 - 3TET O6 99 0.975 2.833 -0.879 - 3TET C54 100 0.841 2.875 -0.861 - 3TET C55 101 0.977 2.719 -0.662 - 3TET C56 102 1.052 2.687 -0.550 - 3TET C57 103 1.400 2.770 -0.667 - 3TET C58 104 1.474 2.659 -0.636 - 3TET C59 105 1.616 2.666 -0.646 - 3TET C60 106 1.678 2.787 -0.681 - 3TET C61 107 1.599 2.898 -0.713 - 3TET C62 108 1.464 2.891 -0.703 - 3TET C63 109 1.675 3.018 -0.762 - 3TET N3 110 1.666 3.128 -0.670 - 3TET C64 111 1.615 3.055 -0.899 - 3TET C65 112 1.260 2.533 -0.386 - 3TET C66 113 1.335 2.499 -0.272 - 3TET H39 114 1.429 2.812 -0.179 - 3TET H40 115 1.312 2.875 -0.377 - 3TET H41 116 1.222 2.852 -0.851 - 3TET H42 117 0.805 2.899 -0.961 - 3TET H43 118 0.831 2.956 -0.787 - 3TET H44 119 0.779 2.794 -0.822 - 3TET H45 120 0.871 2.702 -0.658 - 3TET H46 121 1.002 2.650 -0.461 - 3TET H47 122 1.427 2.562 -0.619 - 3TET H48 123 1.679 2.578 -0.640 - 3TET H49 124 1.786 2.790 -0.695 - 3TET H50 125 1.405 2.978 -0.731 - 3TET H51 126 1.780 2.993 -0.774 - 3TET H52 127 1.584 3.140 -0.610 - 3TET H53 128 1.616 2.971 -0.969 - 3TET H54 129 1.671 3.141 -0.936 - 3TET H55 130 1.512 3.088 -0.883 - 3TET H56 131 1.221 2.456 -0.452 - 3TET H57 132 1.346 2.394 -0.248 - 4TET C67 133 1.775 3.213 -0.648 - 4TET O7 134 1.874 3.209 -0.722 - 4TET C68 135 1.788 3.285 -0.517 - 4TET C69 136 1.894 3.371 -0.485 - 4TET C70 137 1.900 3.433 -0.364 - 4TET C71 138 1.797 3.425 -0.266 - 4TET C72 139 1.803 3.512 -0.140 - 4TET C73 140 1.683 3.557 -0.075 - 4TET C74 141 1.697 3.648 0.034 - 4TET C75 142 1.820 3.674 0.094 - 4TET O8 143 1.816 3.753 0.207 - 4TET C76 144 1.942 3.794 0.267 - 4TET C77 145 1.935 3.630 0.029 - 4TET C78 146 1.925 3.550 -0.090 - 4TET C79 147 1.544 3.532 -0.127 - 4TET C80 148 1.442 3.499 -0.031 - 4TET C81 149 1.313 3.485 -0.072 - 4TET C82 150 1.281 3.491 -0.206 - 4TET C83 151 1.381 3.525 -0.304 - 4TET C84 152 1.514 3.553 -0.257 - 4TET C85 153 1.345 3.536 -0.447 - 4TET N4 154 1.401 3.419 -0.524 - 4TET C86 155 1.380 3.669 -0.506 - 4TET C87 156 1.695 3.327 -0.293 - 4TET C88 157 1.694 3.261 -0.414 - 4TET H58 158 1.968 3.392 -0.562 - 4TET H59 159 1.986 3.497 -0.351 - 4TET H60 160 1.608 3.688 0.080 - 4TET H61 161 1.918 3.863 0.349 - 4TET H62 162 2.016 3.846 0.207 - 4TET H63 163 1.987 3.708 0.317 - 4TET H64 164 2.035 3.645 0.067 - 4TET H65 165 2.011 3.502 -0.137 - 4TET H66 166 1.462 3.483 0.074 - 4TET H67 167 1.240 3.457 0.003 - 4TET H68 168 1.181 3.467 -0.241 - 4TET H69 169 1.594 3.580 -0.326 - 4TET H70 170 1.236 3.530 -0.453 - 4TET H71 171 1.492 3.385 -0.491 - 4TET H72 172 1.346 3.674 -0.610 - 4TET H73 173 1.487 3.690 -0.503 - 4TET H74 174 1.333 3.750 -0.449 - 4TET H75 175 1.619 3.301 -0.220 - 4TET H76 176 1.616 3.186 -0.429 - 5CAP C89 177 0.435 2.923 0.128 - 5CAP O9 178 0.554 2.910 0.209 - 5CAP H77 179 0.409 3.030 0.119 - 5CAP H78 180 0.352 2.866 0.170 - 5CAP H79 181 0.452 2.887 0.027 - 6CAP C90 182 1.147 3.078 -0.514 - 6CAP C91 183 1.105 3.203 -0.592 - 6CAP C92 184 0.959 3.239 -0.558 - 6CAP C93 185 1.114 3.174 -0.749 - 6CAP O10 186 1.191 3.314 -0.564 - 6CAP C94 187 1.325 3.315 -0.578 - 6CAP O11 188 1.395 3.222 -0.621 - 6CAP H80 189 1.247 3.043 -0.543 - 6CAP H81 190 1.076 2.998 -0.537 - 6CAP H82 191 1.142 3.085 -0.405 - 6CAP H83 192 0.891 3.156 -0.578 - 6CAP H84 193 0.930 3.328 -0.615 - 6CAP H85 194 0.946 3.262 -0.451 - 6CAP H86 195 1.217 3.147 -0.771 - 6CAP H87 196 1.050 3.092 -0.780 - 6CAP H88 197 1.080 3.264 -0.801 - 4.32952 4.32952 4.32952 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42000.0 - 197 - 1TET C1 1 1.085 2.111 0.290 - 1TET O1 2 1.072 2.185 0.190 - 1TET C2 3 1.129 2.171 0.421 - 1TET C3 4 1.180 2.302 0.418 - 1TET C4 5 1.229 2.358 0.535 - 1TET C5 6 1.231 2.282 0.658 - 1TET C6 7 1.297 2.333 0.780 - 1TET C7 8 1.290 2.471 0.823 - 1TET C8 9 1.373 2.513 0.933 - 1TET C9 10 1.443 2.416 1.010 - 1TET O2 11 1.515 2.467 1.117 - 1TET C10 12 1.567 2.382 1.218 - 1TET C11 13 1.447 2.284 0.972 - 1TET C12 14 1.377 2.245 0.857 - 1TET C13 15 1.209 2.582 0.773 - 1TET C14 16 1.075 2.569 0.747 - 1TET C15 17 1.003 2.672 0.692 - 1TET C16 18 1.064 2.795 0.659 - 1TET C17 19 1.199 2.822 0.692 - 1TET C18 20 1.275 2.714 0.744 - 1TET C19 21 1.259 2.959 0.671 - 1TET N1 22 1.385 2.944 0.591 - 1TET C20 23 1.297 3.014 0.808 - 1TET C21 24 1.171 2.163 0.659 - 1TET C22 25 1.119 2.103 0.543 - 1TET H1 26 1.178 2.349 0.321 - 1TET H2 27 1.264 2.461 0.535 - 1TET H3 28 1.391 2.617 0.959 - 1TET H4 29 1.485 2.325 1.264 - 1TET H5 30 1.613 2.442 1.297 - 1TET H6 31 1.649 2.323 1.177 - 1TET H7 32 1.499 2.208 1.029 - 1TET H8 33 1.379 2.140 0.828 - 1TET H9 34 1.024 2.479 0.779 - 1TET H10 35 0.898 2.672 0.669 - 1TET H11 36 1.004 2.870 0.607 - 1TET H12 37 1.381 2.724 0.766 - 1TET H13 38 1.190 3.031 0.626 - 1TET H14 39 1.423 2.850 0.582 - 1TET H15 40 1.219 3.007 0.884 - 1TET H16 41 1.327 3.119 0.802 - 1TET H17 42 1.388 2.961 0.838 - 1TET H18 43 1.167 2.119 0.758 - 1TET H19 44 1.068 2.007 0.545 - 2TET C23 45 1.430 3.042 0.502 - 2TET O3 46 1.382 3.151 0.488 - 2TET C24 47 1.561 3.019 0.433 - 2TET C25 48 1.593 3.081 0.310 - 2TET C26 49 1.703 3.047 0.232 - 2TET C27 50 1.793 2.948 0.281 - 2TET C28 51 1.910 2.912 0.204 - 2TET C29 52 1.939 2.780 0.159 - 2TET C30 53 2.058 2.757 0.089 - 2TET C31 54 2.146 2.859 0.058 - 2TET O4 55 2.256 2.819 -0.016 - 2TET C32 56 2.353 2.917 -0.062 - 2TET C33 57 2.117 2.992 0.093 - 2TET C34 58 2.001 3.021 0.167 - 2TET C35 59 1.850 2.668 0.189 - 2TET C36 60 1.900 2.546 0.243 - 2TET C37 61 1.809 2.438 0.267 - 2TET C38 62 1.672 2.459 0.261 - 2TET C39 63 1.623 2.582 0.219 - 2TET C40 64 1.713 2.684 0.175 - 2TET C41 65 1.473 2.607 0.204 - 2TET N2 66 1.433 2.672 0.080 - 2TET C42 67 1.424 2.685 0.321 - 2TET C43 68 1.765 2.884 0.402 - 2TET C44 69 1.649 2.919 0.479 - 2TET H20 70 1.527 3.154 0.266 - 2TET H21 71 1.715 3.092 0.134 - 2TET H22 72 2.081 2.654 0.067 - 2TET H23 73 2.398 2.965 0.024 - 2TET H24 74 2.298 2.993 -0.118 - 2TET H25 75 2.425 2.867 -0.126 - 2TET H26 76 2.180 3.078 0.072 - 2TET H27 77 1.969 3.122 0.188 - 2TET H28 78 2.006 2.530 0.254 - 2TET H29 79 1.848 2.344 0.305 - 2TET H30 80 1.610 2.376 0.290 - 2TET H31 81 1.678 2.772 0.121 - 2TET H32 82 1.427 2.508 0.197 - 2TET H33 83 1.499 2.722 0.020 - 2TET H34 84 1.451 2.791 0.315 - 2TET H35 85 1.471 2.652 0.414 - 2TET H36 86 1.316 2.677 0.336 - 2TET H37 87 1.821 2.797 0.437 - 2TET H38 88 1.622 2.857 0.565 - 3TET C45 89 1.311 2.659 0.025 - 3TET O5 90 1.234 2.579 0.072 - 3TET C46 91 1.281 2.721 -0.095 - 3TET C47 92 1.347 2.843 -0.134 - 3TET C48 93 1.313 2.911 -0.252 - 3TET C49 94 1.208 2.860 -0.334 - 3TET C50 95 1.172 2.918 -0.462 - 3TET C51 96 1.260 2.944 -0.573 - 3TET C52 97 1.212 2.994 -0.693 - 3TET C53 98 1.078 3.017 -0.716 - 3TET O6 99 1.043 3.058 -0.841 - 3TET C54 100 0.920 3.024 -0.902 - 3TET C55 101 0.988 2.992 -0.609 - 3TET C56 102 1.036 2.944 -0.483 - 3TET C57 103 1.411 2.926 -0.563 - 3TET C58 104 1.461 2.802 -0.519 - 3TET C59 105 1.602 2.784 -0.515 - 3TET C60 106 1.685 2.885 -0.558 - 3TET C61 107 1.635 3.013 -0.603 - 3TET C62 108 1.498 3.027 -0.598 - 3TET C63 109 1.724 3.116 -0.657 - 3TET N3 110 1.684 3.255 -0.628 - 3TET C64 111 1.745 3.106 -0.812 - 3TET C65 112 1.138 2.749 -0.285 - 3TET C66 113 1.180 2.682 -0.176 - 3TET H39 114 1.419 2.891 -0.068 - 3TET H40 115 1.363 3.001 -0.285 - 3TET H41 116 1.280 3.020 -0.774 - 3TET H42 117 0.865 2.950 -0.843 - 3TET H43 118 0.941 2.983 -1.001 - 3TET H44 119 0.863 3.117 -0.911 - 3TET H45 120 0.884 3.014 -0.626 - 3TET H46 121 0.974 2.922 -0.396 - 3TET H47 122 1.391 2.728 -0.480 - 3TET H48 123 1.643 2.690 -0.480 - 3TET H49 124 1.791 2.861 -0.553 - 3TET H50 125 1.451 3.121 -0.625 - 3TET H51 126 1.822 3.093 -0.614 - 3TET H52 127 1.600 3.294 -0.671 - 3TET H53 128 1.650 3.107 -0.867 - 3TET H54 129 1.795 3.011 -0.831 - 3TET H55 130 1.813 3.185 -0.846 - 3TET H56 131 1.052 2.708 -0.338 - 3TET H57 132 1.120 2.594 -0.158 - 4TET C67 133 1.750 3.339 -0.545 - 4TET O7 134 1.846 3.291 -0.483 - 4TET C68 135 1.716 3.479 -0.526 - 4TET C69 136 1.814 3.580 -0.524 - 4TET C70 137 1.773 3.711 -0.507 - 4TET C71 138 1.642 3.752 -0.504 - 4TET C72 139 1.610 3.896 -0.476 - 4TET C73 140 1.530 3.975 -0.564 - 4TET C74 141 1.516 4.115 -0.540 - 4TET C75 142 1.570 4.172 -0.422 - 4TET O8 143 1.547 4.299 -0.391 - 4TET C76 144 1.658 4.386 -0.415 - 4TET C77 145 1.634 4.088 -0.332 - 4TET C78 146 1.661 3.957 -0.363 - 4TET C79 147 1.474 3.920 -0.690 - 4TET C80 148 1.336 3.935 -0.726 - 4TET C81 149 1.283 3.874 -0.842 - 4TET C82 150 1.365 3.800 -0.921 - 4TET C83 151 1.503 3.780 -0.886 - 4TET C84 152 1.559 3.847 -0.777 - 4TET C85 153 1.587 3.682 -0.971 - 4TET N4 154 1.597 3.564 -0.890 - 4TET C86 155 1.729 3.740 -1.000 - 4TET C87 156 1.545 3.658 -0.510 - 4TET C88 157 1.582 3.520 -0.531 - 4TET H58 158 1.919 3.553 -0.537 - 4TET H59 159 1.855 3.781 -0.491 - 4TET H60 160 1.456 4.174 -0.609 - 4TET H61 161 1.753 4.331 -0.418 - 4TET H62 162 1.667 4.467 -0.343 - 4TET H63 163 1.649 4.426 -0.517 - 4TET H64 164 1.674 4.129 -0.239 - 4TET H65 165 1.715 3.899 -0.289 - 4TET H66 166 1.270 3.993 -0.662 - 4TET H67 167 1.181 3.890 -0.874 - 4TET H68 168 1.336 3.752 -1.013 - 4TET H69 169 1.665 3.838 -0.754 - 4TET H70 170 1.543 3.666 -1.070 - 4TET H71 171 1.652 3.578 -0.806 - 4TET H72 172 1.776 3.769 -0.905 - 4TET H73 173 1.722 3.832 -1.059 - 4TET H74 174 1.798 3.671 -1.047 - 4TET H75 175 1.439 3.679 -0.500 - 4TET H76 176 1.497 3.454 -0.544 - 5CAP C89 177 1.033 1.921 0.165 - 5CAP O9 178 1.067 1.981 0.293 - 5CAP H77 179 0.941 1.958 0.119 - 5CAP H78 180 1.028 1.813 0.178 - 5CAP H79 181 1.119 1.924 0.096 - 6CAP C90 182 1.218 3.394 -0.888 - 6CAP C91 183 1.312 3.372 -1.008 - 6CAP C92 184 1.236 3.415 -1.137 - 6CAP C93 185 1.352 3.222 -1.025 - 6CAP O10 186 1.430 3.462 -1.002 - 6CAP C94 187 1.503 3.466 -0.893 - 6CAP O11 188 1.494 3.397 -0.793 - 6CAP H80 189 1.115 3.372 -0.919 - 6CAP H81 190 1.223 3.498 -0.857 - 6CAP H82 191 1.235 3.324 -0.806 - 6CAP H83 192 1.298 3.401 -1.226 - 6CAP H84 193 1.221 3.523 -1.132 - 6CAP H85 194 1.139 3.367 -1.157 - 6CAP H86 195 1.388 3.175 -0.932 - 6CAP H87 196 1.272 3.171 -1.078 - 6CAP H88 197 1.435 3.209 -1.095 - 4.34713 4.34713 4.34713 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48000.0 - 197 - 1TET C1 1 0.992 3.033 1.095 - 1TET O1 2 0.884 3.056 1.046 - 1TET C2 3 1.111 3.070 1.014 - 1TET C3 4 1.245 3.043 1.047 - 1TET C4 5 1.350 3.103 0.979 - 1TET C5 6 1.323 3.179 0.864 - 1TET C6 7 1.433 3.250 0.794 - 1TET C7 8 1.539 3.181 0.726 - 1TET C8 9 1.649 3.257 0.680 - 1TET C9 10 1.650 3.404 0.695 - 1TET O2 11 1.746 3.484 0.641 - 1TET C10 12 1.864 3.419 0.593 - 1TET C11 13 1.536 3.462 0.761 - 1TET C12 14 1.431 3.390 0.807 - 1TET C13 15 1.551 3.035 0.702 - 1TET C14 16 1.442 2.970 0.649 - 1TET C15 17 1.446 2.831 0.631 - 1TET C16 18 1.559 2.757 0.662 - 1TET C17 19 1.676 2.823 0.710 - 1TET C18 20 1.671 2.966 0.737 - 1TET C19 21 1.799 2.741 0.750 - 1TET N1 22 1.847 2.657 0.644 - 1TET C20 23 1.766 2.649 0.870 - 1TET C21 24 1.191 3.194 0.823 - 1TET C22 25 1.084 3.142 0.890 - 1TET H1 26 1.270 2.983 1.135 - 1TET H2 27 1.453 3.084 1.009 - 1TET H3 28 1.724 3.201 0.624 - 1TET H4 29 1.847 3.339 0.522 - 1TET H5 30 1.920 3.378 0.678 - 1TET H6 31 1.933 3.485 0.539 - 1TET H7 32 1.540 3.571 0.770 - 1TET H8 33 1.352 3.442 0.860 - 1TET H9 34 1.354 3.031 0.627 - 1TET H10 35 1.355 2.779 0.600 - 1TET H11 36 1.551 2.651 0.644 - 1TET H12 37 1.751 3.018 0.790 - 1TET H13 38 1.880 2.812 0.770 - 1TET H14 39 1.792 2.641 0.559 - 1TET H15 40 1.849 2.579 0.880 - 1TET H16 41 1.677 2.591 0.842 - 1TET H17 42 1.753 2.699 0.966 - 1TET H18 43 1.171 3.241 0.727 - 1TET H19 44 0.989 3.162 0.844 - 2TET C23 45 1.978 2.627 0.630 - 2TET O3 46 2.062 2.644 0.721 - 2TET C24 47 2.027 2.571 0.502 - 2TET C25 48 1.942 2.498 0.419 - 2TET C26 49 1.995 2.454 0.294 - 2TET C27 50 2.127 2.475 0.254 - 2TET C28 51 2.173 2.418 0.124 - 2TET C29 52 2.100 2.417 0.000 - 2TET C30 53 2.168 2.375 -0.113 - 2TET C31 54 2.302 2.327 -0.116 - 2TET O4 55 2.370 2.280 -0.217 - 2TET C32 56 2.353 2.355 -0.347 - 2TET C33 57 2.365 2.317 0.008 - 2TET C34 58 2.302 2.357 0.127 - 2TET C35 59 1.967 2.485 -0.025 - 2TET C36 60 1.936 2.613 0.024 - 2TET C37 61 1.811 2.672 0.002 - 2TET C38 62 1.721 2.616 -0.091 - 2TET C39 63 1.747 2.486 -0.134 - 2TET C40 64 1.871 2.427 -0.109 - 2TET C41 65 1.636 2.413 -0.210 - 2TET N2 66 1.582 2.492 -0.324 - 2TET C42 67 1.516 2.375 -0.119 - 2TET C43 68 2.200 2.555 0.338 - 2TET C44 69 2.157 2.600 0.460 - 2TET H20 70 1.837 2.477 0.439 - 2TET H21 71 1.925 2.404 0.229 - 2TET H22 72 2.114 2.395 -0.205 - 2TET H23 73 2.436 2.335 -0.415 - 2TET H24 74 2.334 2.463 -0.343 - 2TET H25 75 2.270 2.309 -0.401 - 2TET H26 76 2.468 2.286 0.013 - 2TET H27 77 2.352 2.341 0.223 - 2TET H28 78 2.001 2.664 0.094 - 2TET H29 79 1.791 2.768 0.047 - 2TET H30 80 1.626 2.666 -0.113 - 2TET H31 81 1.887 2.331 -0.156 - 2TET H32 82 1.676 2.315 -0.235 - 2TET H33 83 1.585 2.594 -0.329 - 2TET H34 84 1.458 2.461 -0.083 - 2TET H35 85 1.555 2.313 -0.038 - 2TET H36 86 1.445 2.315 -0.177 - 2TET H37 87 2.295 2.589 0.298 - 2TET H38 88 2.218 2.657 0.529 - 3TET C45 89 1.539 2.437 -0.443 - 3TET O5 90 1.537 2.314 -0.449 - 3TET C46 91 1.493 2.516 -0.558 - 3TET C47 92 1.446 2.649 -0.534 - 3TET C48 93 1.395 2.731 -0.638 - 3TET C49 94 1.384 2.675 -0.765 - 3TET C50 95 1.315 2.753 -0.874 - 3TET C51 96 1.359 2.870 -0.936 - 3TET C52 97 1.279 2.933 -1.032 - 3TET C53 98 1.164 2.877 -1.075 - 3TET O6 99 1.099 2.949 -1.171 - 3TET C54 100 0.957 2.935 -1.193 - 3TET C55 101 1.121 2.753 -1.025 - 3TET C56 102 1.194 2.691 -0.924 - 3TET C57 103 1.487 2.934 -0.894 - 3TET C58 104 1.606 2.863 -0.867 - 3TET C59 105 1.724 2.921 -0.833 - 3TET C60 106 1.730 3.056 -0.807 - 3TET C61 107 1.616 3.131 -0.830 - 3TET C62 108 1.495 3.069 -0.860 - 3TET C63 109 1.629 3.282 -0.824 - 3TET N3 110 1.561 3.333 -0.702 - 3TET C64 111 1.575 3.340 -0.951 - 3TET C65 112 1.441 2.547 -0.787 - 3TET C66 113 1.499 2.469 -0.687 - 3TET H39 114 1.436 2.685 -0.432 - 3TET H40 115 1.357 2.829 -0.613 - 3TET H41 116 1.316 3.028 -1.069 - 3TET H42 117 0.896 2.946 -1.103 - 3TET H43 118 0.940 2.843 -1.250 - 3TET H44 119 0.929 3.020 -1.256 - 3TET H45 120 1.031 2.705 -1.063 - 3TET H46 121 1.155 2.595 -0.892 - 3TET H47 122 1.614 2.755 -0.868 - 3TET H48 123 1.812 2.858 -0.827 - 3TET H49 124 1.819 3.099 -0.762 - 3TET H50 125 1.408 3.134 -0.867 - 3TET H51 126 1.734 3.309 -0.811 - 3TET H52 127 1.479 3.286 -0.664 - 3TET H53 128 1.593 3.447 -0.967 - 3TET H54 129 1.469 3.318 -0.955 - 3TET H55 130 1.622 3.287 -1.034 - 3TET H56 131 1.441 2.504 -0.887 - 3TET H57 132 1.553 2.378 -0.713 - 4TET C67 133 1.619 3.420 -0.605 - 4TET O7 134 1.729 3.467 -0.615 - 4TET C68 135 1.534 3.462 -0.491 - 4TET C69 136 1.563 3.572 -0.414 - 4TET C70 137 1.473 3.624 -0.316 - 4TET C71 138 1.365 3.549 -0.273 - 4TET C72 139 1.271 3.603 -0.167 - 4TET C73 140 1.133 3.620 -0.181 - 4TET C74 141 1.068 3.678 -0.068 - 4TET C75 142 1.122 3.706 0.054 - 4TET O8 143 1.042 3.760 0.150 - 4TET C76 144 1.095 3.780 0.282 - 4TET C77 145 1.256 3.681 0.064 - 4TET C78 146 1.337 3.637 -0.042 - 4TET C79 147 1.064 3.585 -0.304 - 4TET C80 148 0.941 3.521 -0.290 - 4TET C81 149 0.859 3.485 -0.396 - 4TET C82 150 0.901 3.534 -0.524 - 4TET C83 151 1.026 3.592 -0.541 - 4TET C84 152 1.110 3.614 -0.430 - 4TET C85 153 1.073 3.632 -0.683 - 4TET N4 154 1.167 3.537 -0.736 - 4TET C86 155 1.110 3.782 -0.699 - 4TET C87 156 1.341 3.428 -0.339 - 4TET C88 157 1.421 3.389 -0.447 - 4TET H58 158 1.652 3.629 -0.438 - 4TET H59 159 1.501 3.713 -0.259 - 4TET H60 160 0.961 3.700 -0.076 - 4TET H61 161 1.124 3.684 0.327 - 4TET H62 162 1.015 3.822 0.344 - 4TET H63 163 1.184 3.843 0.276 - 4TET H64 164 1.311 3.705 0.154 - 4TET H65 165 1.442 3.627 -0.015 - 4TET H66 166 0.912 3.498 -0.189 - 4TET H67 167 0.772 3.422 -0.389 - 4TET H68 168 0.844 3.491 -0.606 - 4TET H69 169 1.209 3.653 -0.453 - 4TET H70 170 0.981 3.618 -0.742 - 4TET H71 171 1.260 3.527 -0.694 - 4TET H72 172 1.026 3.848 -0.679 - 4TET H73 173 1.123 3.800 -0.807 - 4TET H74 174 1.200 3.806 -0.641 - 4TET H75 175 1.264 3.362 -0.301 - 4TET H76 176 1.396 3.295 -0.496 - 5CAP C89 177 0.910 2.929 1.289 - 5CAP O9 178 1.020 2.974 1.212 - 5CAP H77 179 0.868 3.017 1.338 - 5CAP H78 180 0.943 2.858 1.365 - 5CAP H79 181 0.834 2.881 1.227 - 6CAP C90 182 1.024 3.139 -0.819 - 6CAP C91 183 0.980 3.262 -0.905 - 6CAP C92 184 0.825 3.264 -0.902 - 6CAP C93 185 1.027 3.257 -1.050 - 6CAP O10 186 1.016 3.383 -0.839 - 6CAP C94 187 1.145 3.421 -0.805 - 6CAP O11 188 1.240 3.354 -0.827 - 6CAP H80 189 1.122 3.105 -0.855 - 6CAP H81 190 0.954 3.053 -0.822 - 6CAP H82 191 1.019 3.170 -0.715 - 6CAP H83 192 0.796 3.253 -0.797 - 6CAP H84 193 0.782 3.185 -0.961 - 6CAP H85 194 0.792 3.362 -0.936 - 6CAP H86 195 0.999 3.162 -1.096 - 6CAP H87 196 0.977 3.341 -1.100 - 6CAP H88 197 1.136 3.266 -1.062 - 4.33440 4.33440 4.33440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50000.0 - 197 - 1TET C1 1 1.894 2.035 1.270 - 1TET O1 2 1.977 2.070 1.185 - 1TET C2 3 1.752 2.068 1.243 - 1TET C3 4 1.709 2.128 1.120 - 1TET C4 5 1.578 2.178 1.108 - 1TET C5 6 1.485 2.162 1.213 - 1TET C6 7 1.343 2.205 1.193 - 1TET C7 8 1.256 2.177 1.084 - 1TET C8 9 1.122 2.201 1.099 - 1TET C9 10 1.067 2.244 1.222 - 1TET O2 11 0.931 2.255 1.231 - 1TET C10 12 0.875 2.307 1.357 - 1TET C11 13 1.154 2.293 1.327 - 1TET C12 14 1.289 2.272 1.310 - 1TET C13 15 1.301 2.117 0.958 - 1TET C14 16 1.361 1.995 0.960 - 1TET C15 17 1.417 1.939 0.846 - 1TET C16 18 1.381 1.996 0.721 - 1TET C17 19 1.325 2.123 0.715 - 1TET C18 20 1.290 2.182 0.834 - 1TET C19 21 1.305 2.192 0.578 - 1TET N1 22 1.380 2.315 0.574 - 1TET C20 23 1.163 2.231 0.563 - 1TET C21 24 1.528 2.108 1.337 - 1TET C22 25 1.660 2.065 1.349 - 1TET H1 26 1.782 2.148 1.043 - 1TET H2 27 1.556 2.228 1.015 - 1TET H3 28 1.063 2.188 1.009 - 1TET H4 29 0.903 2.411 1.375 - 1TET H5 30 0.914 2.245 1.438 - 1TET H6 31 0.766 2.296 1.362 - 1TET H7 32 1.119 2.349 1.413 - 1TET H8 33 1.359 2.309 1.384 - 1TET H9 34 1.368 1.953 1.060 - 1TET H10 35 1.469 1.845 0.844 - 1TET H11 36 1.413 1.949 0.629 - 1TET H12 37 1.251 2.283 0.831 - 1TET H13 38 1.332 2.122 0.499 - 1TET H14 39 1.367 2.382 0.649 - 1TET H15 40 1.101 2.141 0.561 - 1TET H16 41 1.145 2.287 0.471 - 1TET H17 42 1.128 2.292 0.646 - 1TET H18 43 1.459 2.093 1.419 - 1TET H19 44 1.696 2.012 1.437 - 2TET C23 45 1.472 2.347 0.472 - 2TET O3 46 1.513 2.252 0.408 - 2TET C24 47 1.539 2.474 0.468 - 2TET C25 48 1.654 2.489 0.382 - 2TET C26 49 1.717 2.620 0.375 - 2TET C27 50 1.677 2.720 0.461 - 2TET C28 51 1.750 2.848 0.470 - 2TET C29 52 1.688 2.973 0.441 - 2TET C30 53 1.769 3.081 0.452 - 2TET C31 54 1.902 3.081 0.493 - 2TET O4 55 1.985 3.191 0.506 - 2TET C32 56 1.924 3.319 0.477 - 2TET C33 57 1.956 2.961 0.525 - 2TET C34 58 1.883 2.842 0.509 - 2TET C35 59 1.555 2.983 0.384 - 2TET C36 60 1.454 3.063 0.432 - 2TET C37 61 1.327 3.058 0.379 - 2TET C38 62 1.301 2.978 0.265 - 2TET C39 63 1.405 2.905 0.201 - 2TET C40 64 1.531 2.906 0.265 - 2TET C41 65 1.376 2.809 0.088 - 2TET N2 66 1.305 2.879 -0.020 - 2TET C42 67 1.295 2.690 0.147 - 2TET C43 68 1.562 2.703 0.539 - 2TET C44 69 1.503 2.583 0.547 - 2TET H20 70 1.694 2.413 0.316 - 2TET H21 71 1.800 2.632 0.306 - 2TET H22 72 1.722 3.173 0.419 - 2TET H23 73 1.876 3.319 0.379 - 2TET H24 74 2.000 3.397 0.475 - 2TET H25 75 1.843 3.342 0.548 - 2TET H26 76 2.059 2.960 0.560 - 2TET H27 77 1.934 2.749 0.530 - 2TET H28 78 1.470 3.118 0.524 - 2TET H29 79 1.254 3.115 0.435 - 2TET H30 80 1.201 2.977 0.224 - 2TET H31 81 1.608 2.845 0.217 - 2TET H32 82 1.472 2.769 0.055 - 2TET H33 83 1.207 2.855 -0.033 - 2TET H34 84 1.282 2.616 0.067 - 2TET H35 85 1.195 2.714 0.183 - 2TET H36 86 1.354 2.650 0.231 - 2TET H37 87 1.518 2.786 0.593 - 2TET H38 88 1.406 2.583 0.596 - 3TET C45 89 1.372 2.964 -0.107 - 3TET O5 90 1.498 2.981 -0.094 - 3TET C46 91 1.306 3.020 -0.230 - 3TET C47 92 1.371 3.103 -0.325 - 3TET C48 93 1.302 3.150 -0.441 - 3TET C49 94 1.166 3.125 -0.460 - 3TET C50 95 1.084 3.173 -0.572 - 3TET C51 96 1.126 3.162 -0.708 - 3TET C52 97 1.038 3.204 -0.812 - 3TET C53 98 0.910 3.251 -0.779 - 3TET O6 99 0.832 3.282 -0.884 - 3TET C54 100 0.690 3.303 -0.870 - 3TET C55 101 0.877 3.267 -0.642 - 3TET C56 102 0.967 3.238 -0.545 - 3TET C57 103 1.251 3.090 -0.745 - 3TET C58 104 1.282 2.965 -0.697 - 3TET C59 105 1.404 2.905 -0.752 - 3TET C60 106 1.483 2.977 -0.843 - 3TET C61 107 1.442 3.102 -0.895 - 3TET C62 108 1.332 3.158 -0.842 - 3TET C63 109 1.525 3.158 -1.009 - 3TET N3 110 1.574 3.285 -0.965 - 3TET C64 111 1.437 3.167 -1.132 - 3TET C65 112 1.099 3.055 -0.358 - 3TET C66 113 1.166 3.003 -0.247 - 3TET H39 114 1.476 3.132 -0.314 - 3TET H40 115 1.344 3.219 -0.514 - 3TET H41 116 1.057 3.200 -0.919 - 3TET H42 117 0.641 3.311 -0.968 - 3TET H43 118 0.658 3.390 -0.811 - 3TET H44 119 0.641 3.216 -0.827 - 3TET H45 120 0.781 3.306 -0.609 - 3TET H46 121 0.937 3.246 -0.441 - 3TET H47 122 1.216 2.926 -0.621 - 3TET H48 123 1.440 2.808 -0.717 - 3TET H49 124 1.573 2.927 -0.877 - 3TET H50 125 1.309 3.256 -0.884 - 3TET H51 126 1.608 3.088 -1.022 - 3TET H52 127 1.528 3.369 -1.002 - 3TET H53 128 1.499 3.203 -1.215 - 3TET H54 129 1.357 3.240 -1.121 - 3TET H55 130 1.388 3.072 -1.156 - 3TET H56 131 0.992 3.046 -0.368 - 3TET H57 132 1.110 2.952 -0.169 - 4TET C67 133 1.709 3.309 -0.934 - 4TET O7 134 1.790 3.221 -0.916 - 4TET C68 135 1.751 3.445 -0.916 - 4TET C69 136 1.885 3.492 -0.926 - 4TET C70 137 1.927 3.620 -0.898 - 4TET C71 138 1.834 3.717 -0.858 - 4TET C72 139 1.877 3.853 -0.814 - 4TET C73 140 1.821 3.974 -0.865 - 4TET C74 141 1.862 4.098 -0.818 - 4TET C75 142 1.968 4.109 -0.728 - 4TET O8 143 2.005 4.236 -0.702 - 4TET C76 144 1.930 4.287 -0.592 - 4TET C77 145 2.022 3.993 -0.672 - 4TET C78 146 1.979 3.869 -0.722 - 4TET C79 147 1.720 3.981 -0.979 - 4TET C80 148 1.608 4.066 -0.975 - 4TET C81 149 1.511 4.069 -1.079 - 4TET C82 150 1.516 3.977 -1.177 - 4TET C83 151 1.628 3.891 -1.182 - 4TET C84 152 1.729 3.892 -1.083 - 4TET C85 153 1.628 3.789 -1.289 - 4TET N4 154 1.607 3.659 -1.225 - 4TET C86 155 1.756 3.783 -1.365 - 4TET C87 156 1.698 3.676 -0.852 - 4TET C88 157 1.656 3.547 -0.885 - 4TET H58 158 1.958 3.416 -0.955 - 4TET H59 159 2.031 3.651 -0.899 - 4TET H60 160 1.831 4.188 -0.870 - 4TET H61 161 1.935 4.224 -0.502 - 4TET H62 162 1.825 4.301 -0.617 - 4TET H63 163 1.971 4.383 -0.557 - 4TET H64 164 2.098 4.007 -0.595 - 4TET H65 165 2.027 3.778 -0.685 - 4TET H66 166 1.607 4.138 -0.894 - 4TET H67 167 1.423 4.132 -1.076 - 4TET H68 168 1.437 3.977 -1.252 - 4TET H69 169 1.817 3.829 -1.087 - 4TET H70 170 1.545 3.811 -1.357 - 4TET H71 171 1.669 3.638 -1.147 - 4TET H72 172 1.791 3.882 -1.397 - 4TET H73 173 1.746 3.718 -1.452 - 4TET H74 174 1.836 3.744 -1.302 - 4TET H75 175 1.634 3.757 -0.816 - 4TET H76 176 1.551 3.526 -0.873 - 5CAP C89 177 2.061 1.934 1.403 - 5CAP O9 178 1.919 1.958 1.375 - 5CAP H77 179 2.107 2.033 1.403 - 5CAP H78 180 2.113 1.875 1.326 - 5CAP H79 181 2.073 1.890 1.503 - 6CAP C90 182 1.258 3.470 -1.366 - 6CAP C91 183 1.250 3.593 -1.281 - 6CAP C92 184 1.190 3.558 -1.143 - 6CAP C93 185 1.157 3.698 -1.344 - 6CAP O10 186 1.377 3.659 -1.270 - 6CAP C94 187 1.483 3.598 -1.204 - 6CAP O11 188 1.480 3.502 -1.129 - 6CAP H80 189 1.323 3.396 -1.316 - 6CAP H81 190 1.291 3.492 -1.467 - 6CAP H82 191 1.156 3.430 -1.373 - 6CAP H83 192 1.215 3.626 -1.062 - 6CAP H84 193 1.226 3.463 -1.101 - 6CAP H85 194 1.080 3.556 -1.149 - 6CAP H86 195 1.056 3.658 -1.357 - 6CAP H87 196 1.148 3.779 -1.272 - 6CAP H88 197 1.200 3.728 -1.440 - 4.33872 4.33872 4.33872 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54000.0 - 197 - 1TET C1 1 1.263 3.250 0.740 - 1TET O1 2 1.194 3.343 0.695 - 1TET C2 3 1.218 3.110 0.732 - 1TET C3 4 1.257 3.010 0.822 - 1TET C4 5 1.212 2.883 0.809 - 1TET C5 6 1.105 2.852 0.719 - 1TET C6 7 1.032 2.716 0.711 - 1TET C7 8 1.103 2.595 0.720 - 1TET C8 9 1.033 2.479 0.729 - 1TET C9 10 0.897 2.477 0.738 - 1TET O2 11 0.836 2.353 0.767 - 1TET C10 12 0.737 2.315 0.679 - 1TET C11 13 0.823 2.588 0.720 - 1TET C12 14 0.893 2.709 0.703 - 1TET C13 15 1.249 2.598 0.699 - 1TET C14 16 1.338 2.525 0.782 - 1TET C15 17 1.476 2.516 0.745 - 1TET C16 18 1.522 2.578 0.633 - 1TET C17 19 1.432 2.644 0.545 - 1TET C18 20 1.299 2.652 0.577 - 1TET C19 21 1.472 2.716 0.415 - 1TET N1 22 1.532 2.623 0.322 - 1TET C20 23 1.574 2.821 0.444 - 1TET C21 24 1.049 2.955 0.637 - 1TET C22 25 1.115 3.078 0.641 - 1TET H1 26 1.322 3.028 0.907 - 1TET H2 27 1.252 2.810 0.878 - 1TET H3 28 1.093 2.388 0.740 - 1TET H4 29 0.779 2.310 0.579 - 1TET H5 30 0.641 2.368 0.682 - 1TET H6 31 0.716 2.211 0.705 - 1TET H7 32 0.716 2.573 0.723 - 1TET H8 33 0.846 2.806 0.695 - 1TET H9 34 1.308 2.473 0.873 - 1TET H10 35 1.552 2.467 0.805 - 1TET H11 36 1.626 2.571 0.603 - 1TET H12 37 1.231 2.707 0.513 - 1TET H13 38 1.383 2.761 0.370 - 1TET H14 39 1.621 2.590 0.359 - 1TET H15 40 1.672 2.778 0.467 - 1TET H16 41 1.540 2.881 0.528 - 1TET H17 42 1.590 2.885 0.356 - 1TET H18 43 0.967 2.941 0.568 - 1TET H19 44 1.069 3.152 0.577 - 2TET C23 45 1.482 2.574 0.204 - 2TET O3 46 1.365 2.601 0.160 - 2TET C24 47 1.562 2.477 0.122 - 2TET C25 48 1.539 2.459 -0.015 - 2TET C26 49 1.609 2.362 -0.087 - 2TET C27 50 1.712 2.278 -0.020 - 2TET C28 51 1.769 2.164 -0.087 - 2TET C29 52 1.908 2.132 -0.087 - 2TET C30 53 1.951 2.007 -0.132 - 2TET C31 54 1.865 1.913 -0.189 - 2TET O4 55 1.892 1.786 -0.240 - 2TET C32 56 2.032 1.755 -0.259 - 2TET C33 57 1.728 1.953 -0.198 - 2TET C34 58 1.683 2.071 -0.146 - 2TET C35 59 2.015 2.231 -0.044 - 2TET C36 60 2.105 2.197 0.055 - 2TET C37 61 2.197 2.291 0.103 - 2TET C38 62 2.202 2.418 0.046 - 2TET C39 63 2.111 2.452 -0.049 - 2TET C40 64 2.013 2.363 -0.090 - 2TET C41 65 2.118 2.600 -0.102 - 2TET N2 66 1.982 2.667 -0.094 - 2TET C42 67 2.157 2.587 -0.246 - 2TET C43 68 1.727 2.295 0.118 - 2TET C44 69 1.651 2.390 0.191 - 2TET H20 70 1.471 2.526 -0.067 - 2TET H21 71 1.586 2.351 -0.193 - 2TET H22 72 2.057 1.983 -0.115 - 2TET H23 73 2.088 1.841 -0.296 - 2TET H24 74 2.046 1.675 -0.331 - 2TET H25 75 2.076 1.707 -0.170 - 2TET H26 76 1.657 1.883 -0.240 - 2TET H27 77 1.577 2.088 -0.140 - 2TET H28 78 2.103 2.095 0.094 - 2TET H29 79 2.267 2.272 0.183 - 2TET H30 80 2.275 2.487 0.088 - 2TET H31 81 1.946 2.394 -0.170 - 2TET H32 82 2.200 2.659 -0.060 - 2TET H33 83 1.905 2.600 -0.087 - 2TET H34 84 2.161 2.684 -0.295 - 2TET H35 85 2.085 2.526 -0.301 - 2TET H36 86 2.259 2.551 -0.255 - 2TET H37 87 1.805 2.239 0.169 - 2TET H38 88 1.668 2.403 0.297 - 3TET C45 89 1.965 2.799 -0.058 - 3TET O5 90 2.071 2.861 -0.049 - 3TET C46 91 1.840 2.866 -0.024 - 3TET C47 92 1.721 2.783 -0.005 - 3TET C48 93 1.599 2.842 0.017 - 3TET C49 94 1.582 2.982 0.023 - 3TET C50 95 1.448 3.046 0.042 - 3TET C51 96 1.407 3.161 -0.025 - 3TET C52 97 1.288 3.223 0.002 - 3TET C53 98 1.214 3.188 0.112 - 3TET O6 99 1.106 3.261 0.146 - 3TET C54 100 1.135 3.335 0.270 - 3TET C55 101 1.251 3.076 0.186 - 3TET C56 102 1.363 3.001 0.146 - 3TET C57 103 1.493 3.218 -0.135 - 3TET C58 104 1.534 3.135 -0.240 - 3TET C59 105 1.597 3.188 -0.353 - 3TET C60 106 1.616 3.322 -0.368 - 3TET C61 107 1.588 3.410 -0.263 - 3TET C62 108 1.522 3.354 -0.149 - 3TET C63 109 1.612 3.556 -0.264 - 3TET N3 110 1.526 3.605 -0.374 - 3TET C64 111 1.760 3.583 -0.294 - 3TET C65 112 1.700 3.058 0.033 - 3TET C66 113 1.826 3.004 0.013 - 3TET H39 114 1.726 2.675 -0.011 - 3TET H40 115 1.512 2.777 0.024 - 3TET H41 116 1.267 3.310 -0.061 - 3TET H42 117 1.059 3.312 0.345 - 3TET H43 118 1.128 3.436 0.231 - 3TET H44 119 1.232 3.315 0.317 - 3TET H45 120 1.182 3.040 0.262 - 3TET H46 121 1.382 2.908 0.198 - 3TET H47 122 1.517 3.029 -0.231 - 3TET H48 123 1.624 3.111 -0.426 - 3TET H49 124 1.663 3.361 -0.458 - 3TET H50 125 1.503 3.421 -0.066 - 3TET H51 126 1.583 3.604 -0.171 - 3TET H52 127 1.553 3.577 -0.469 - 3TET H53 128 1.822 3.530 -0.221 - 3TET H54 129 1.778 3.688 -0.271 - 3TET H55 130 1.796 3.566 -0.396 - 3TET H56 131 1.695 3.166 0.038 - 3TET H57 132 1.915 3.065 0.016 - 4TET C67 133 1.420 3.688 -0.359 - 4TET O7 134 1.393 3.740 -0.250 - 4TET C68 135 1.332 3.709 -0.475 - 4TET C69 136 1.260 3.828 -0.482 - 4TET C70 137 1.165 3.844 -0.587 - 4TET C71 138 1.149 3.756 -0.688 - 4TET C72 139 1.052 3.775 -0.798 - 4TET C73 140 1.074 3.762 -0.938 - 4TET C74 141 0.974 3.796 -1.026 - 4TET C75 142 0.842 3.820 -0.986 - 4TET O8 143 0.750 3.848 -1.092 - 4TET C76 144 0.616 3.883 -1.063 - 4TET C77 145 0.822 3.840 -0.850 - 4TET C78 146 0.922 3.816 -0.758 - 4TET C79 147 1.208 3.714 -0.997 - 4TET C80 148 1.205 3.618 -1.100 - 4TET C81 149 1.324 3.559 -1.146 - 4TET C82 150 1.444 3.606 -1.092 - 4TET C83 151 1.455 3.706 -0.996 - 4TET C84 152 1.333 3.760 -0.951 - 4TET C85 153 1.586 3.747 -0.940 - 4TET N4 154 1.599 3.701 -0.801 - 4TET C86 155 1.607 3.902 -0.950 - 4TET C87 156 1.229 3.640 -0.691 - 4TET C88 157 1.319 3.617 -0.582 - 4TET H58 158 1.270 3.898 -0.399 - 4TET H59 159 1.108 3.936 -0.588 - 4TET H60 160 0.998 3.787 -1.132 - 4TET H61 161 0.575 3.961 -1.129 - 4TET H62 162 0.601 3.920 -0.961 - 4TET H63 163 0.552 3.795 -1.068 - 4TET H64 164 0.726 3.874 -0.814 - 4TET H65 165 0.902 3.832 -0.653 - 4TET H66 166 1.113 3.571 -1.134 - 4TET H67 167 1.325 3.480 -1.221 - 4TET H68 168 1.536 3.562 -1.128 - 4TET H69 169 1.328 3.837 -0.875 - 4TET H70 170 1.665 3.706 -1.005 - 4TET H71 171 1.577 3.759 -0.721 - 4TET H72 172 1.595 3.922 -1.056 - 4TET H73 173 1.709 3.928 -0.921 - 4TET H74 174 1.535 3.945 -0.879 - 4TET H75 175 1.213 3.576 -0.777 - 4TET H76 176 1.373 3.523 -0.575 - 5CAP C89 177 1.409 3.404 0.856 - 5CAP O9 178 1.376 3.269 0.815 - 5CAP H77 179 1.390 3.416 0.963 - 5CAP H78 180 1.343 3.481 0.814 - 5CAP H79 181 1.515 3.428 0.858 - 6CAP C90 182 1.656 3.287 -0.982 - 6CAP C91 183 1.653 3.344 -0.839 - 6CAP C92 184 1.769 3.290 -0.761 - 6CAP C93 185 1.522 3.305 -0.773 - 6CAP O10 186 1.668 3.484 -0.863 - 6CAP C94 187 1.637 3.574 -0.765 - 6CAP O11 188 1.635 3.556 -0.646 - 6CAP H80 189 1.750 3.308 -1.033 - 6CAP H81 190 1.576 3.338 -1.039 - 6CAP H82 191 1.629 3.182 -0.978 - 6CAP H83 192 1.858 3.343 -0.797 - 6CAP H84 193 1.789 3.183 -0.764 - 6CAP H85 194 1.761 3.320 -0.655 - 6CAP H86 195 1.440 3.361 -0.816 - 6CAP H87 196 1.491 3.203 -0.798 - 6CAP H88 197 1.533 3.322 -0.666 - 4.32789 4.32789 4.32789 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60000.0 - 197 - 1TET C1 1 1.581 2.674 1.518 - 1TET O1 2 1.541 2.745 1.609 - 1TET C2 3 1.482 2.652 1.410 - 1TET C3 4 1.524 2.618 1.275 - 1TET C4 5 1.432 2.606 1.169 - 1TET C5 6 1.295 2.635 1.193 - 1TET C6 7 1.197 2.630 1.078 - 1TET C7 8 1.184 2.531 0.982 - 1TET C8 9 1.095 2.552 0.872 - 1TET C9 10 1.025 2.676 0.854 - 1TET O2 11 0.953 2.696 0.738 - 1TET C10 12 0.959 2.827 0.674 - 1TET C11 13 1.036 2.764 0.964 - 1TET C12 14 1.116 2.741 1.070 - 1TET C13 15 1.258 2.410 0.995 - 1TET C14 16 1.262 2.339 1.108 - 1TET C15 17 1.329 2.217 1.119 - 1TET C16 18 1.385 2.153 1.006 - 1TET C17 19 1.381 2.217 0.884 - 1TET C18 20 1.322 2.344 0.883 - 1TET C19 21 1.444 2.154 0.765 - 1TET N1 22 1.531 2.250 0.710 - 1TET C20 23 1.335 2.122 0.663 - 1TET C21 24 1.255 2.661 1.329 - 1TET C22 25 1.348 2.670 1.434 - 1TET H1 26 1.628 2.592 1.259 - 1TET H2 27 1.465 2.574 1.070 - 1TET H3 28 1.079 2.479 0.793 - 1TET H4 29 0.913 2.904 0.738 - 1TET H5 30 0.909 2.831 0.578 - 1TET H6 31 1.061 2.864 0.660 - 1TET H7 32 0.971 2.852 0.964 - 1TET H8 33 1.106 2.822 1.142 - 1TET H9 34 1.209 2.381 1.194 - 1TET H10 35 1.326 2.154 1.207 - 1TET H11 36 1.426 2.052 1.006 - 1TET H12 37 1.313 2.396 0.788 - 1TET H13 38 1.498 2.068 0.803 - 1TET H14 39 1.519 2.347 0.736 - 1TET H15 40 1.278 2.212 0.637 - 1TET H16 41 1.263 2.045 0.688 - 1TET H17 42 1.384 2.096 0.569 - 1TET H18 43 1.151 2.682 1.347 - 1TET H19 44 1.311 2.695 1.534 - 2TET C23 45 1.628 2.225 0.610 - 2TET O3 46 1.648 2.110 0.571 - 2TET C24 47 1.703 2.339 0.543 - 2TET C25 48 1.770 2.319 0.416 - 2TET C26 49 1.833 2.428 0.354 - 2TET C27 50 1.845 2.553 0.420 - 2TET C28 51 1.913 2.661 0.351 - 2TET C29 52 1.883 2.695 0.218 - 2TET C30 53 1.955 2.797 0.153 - 2TET C31 54 2.059 2.859 0.222 - 2TET O4 55 2.133 2.949 0.154 - 2TET C32 56 2.234 3.023 0.221 - 2TET C33 57 2.092 2.818 0.358 - 2TET C34 58 2.020 2.721 0.417 - 2TET C35 59 1.769 2.638 0.140 - 2TET C36 60 1.635 2.633 0.187 - 2TET C37 61 1.535 2.570 0.114 - 2TET C38 62 1.560 2.529 -0.016 - 2TET C39 63 1.689 2.545 -0.076 - 2TET C40 64 1.790 2.589 0.007 - 2TET C41 65 1.711 2.512 -0.218 - 2TET N2 66 1.599 2.572 -0.294 - 2TET C42 67 1.725 2.358 -0.239 - 2TET C43 68 1.783 2.573 0.542 - 2TET C44 69 1.704 2.470 0.596 - 2TET H20 70 1.765 2.223 0.366 - 2TET H21 71 1.877 2.418 0.255 - 2TET H22 72 1.936 2.818 0.047 - 2TET H23 73 2.326 2.964 0.212 - 2TET H24 74 2.201 3.043 0.323 - 2TET H25 75 2.251 3.116 0.165 - 2TET H26 76 2.172 2.865 0.415 - 2TET H27 77 2.051 2.681 0.513 - 2TET H28 78 1.611 2.662 0.289 - 2TET H29 79 1.440 2.551 0.161 - 2TET H30 80 1.475 2.489 -0.070 - 2TET H31 81 1.892 2.596 -0.030 - 2TET H32 82 1.802 2.561 -0.253 - 2TET H33 83 1.519 2.511 -0.309 - 2TET H34 84 1.816 2.317 -0.196 - 2TET H35 85 1.723 2.326 -0.343 - 2TET H36 86 1.643 2.307 -0.188 - 2TET H37 87 1.800 2.671 0.587 - 2TET H38 88 1.661 2.491 0.694 - 3TET C45 89 1.593 2.693 -0.355 - 3TET O5 90 1.686 2.770 -0.337 - 3TET C46 91 1.475 2.727 -0.431 - 3TET C47 92 1.454 2.860 -0.473 - 3TET C48 93 1.349 2.891 -0.555 - 3TET C49 94 1.248 2.803 -0.587 - 3TET C50 95 1.141 2.835 -0.681 - 3TET C51 96 1.158 2.891 -0.813 - 3TET C52 97 1.045 2.926 -0.891 - 3TET C53 98 0.918 2.906 -0.844 - 3TET O6 99 0.820 2.954 -0.929 - 3TET C54 100 0.686 2.909 -0.904 - 3TET C55 101 0.900 2.850 -0.714 - 3TET C56 102 1.009 2.817 -0.639 - 3TET C57 103 1.293 2.924 -0.870 - 3TET C58 104 1.395 2.828 -0.886 - 3TET C59 105 1.520 2.858 -0.945 - 3TET C60 106 1.544 2.987 -0.994 - 3TET C61 107 1.444 3.084 -0.990 - 3TET C62 108 1.323 3.052 -0.926 - 3TET C63 109 1.463 3.222 -1.050 - 3TET N3 110 1.486 3.318 -0.942 - 3TET C64 111 1.345 3.264 -1.137 - 3TET C65 112 1.267 2.663 -0.555 - 3TET C66 113 1.380 2.628 -0.477 - 3TET H39 114 1.532 2.931 -0.447 - 3TET H40 115 1.347 2.991 -0.596 - 3TET H41 116 1.049 2.971 -0.990 - 3TET H42 117 0.691 2.800 -0.902 - 3TET H43 118 0.616 2.943 -0.981 - 3TET H44 119 0.648 2.935 -0.804 - 3TET H45 120 0.805 2.839 -0.662 - 3TET H46 121 0.980 2.774 -0.544 - 3TET H47 122 1.380 2.727 -0.850 - 3TET H48 123 1.593 2.780 -0.957 - 3TET H49 124 1.638 3.013 -1.040 - 3TET H50 125 1.245 3.128 -0.922 - 3TET H51 126 1.554 3.224 -1.113 - 3TET H52 127 1.405 3.331 -0.882 - 3TET H53 128 1.268 3.307 -1.073 - 3TET H54 129 1.309 3.172 -1.185 - 3TET H55 130 1.364 3.335 -1.218 - 3TET H56 131 1.202 2.584 -0.592 - 3TET H57 132 1.400 2.523 -0.461 - 4TET C67 133 1.603 3.394 -0.924 - 4TET O7 134 1.706 3.361 -0.976 - 4TET C68 135 1.614 3.506 -0.827 - 4TET C69 136 1.744 3.552 -0.794 - 4TET C70 137 1.765 3.655 -0.706 - 4TET C71 138 1.656 3.719 -0.651 - 4TET C72 139 1.679 3.831 -0.557 - 4TET C73 140 1.632 3.964 -0.577 - 4TET C74 141 1.668 4.062 -0.490 - 4TET C75 142 1.755 4.043 -0.386 - 4TET O8 143 1.783 4.157 -0.317 - 4TET C76 144 1.903 4.156 -0.237 - 4TET C77 145 1.810 3.916 -0.367 - 4TET C78 146 1.766 3.808 -0.445 - 4TET C79 147 1.542 3.988 -0.694 - 4TET C80 148 1.421 4.061 -0.674 - 4TET C81 149 1.341 4.095 -0.783 - 4TET C82 150 1.364 4.047 -0.908 - 4TET C83 151 1.475 3.966 -0.932 - 4TET C84 152 1.572 3.947 -0.828 - 4TET C85 153 1.501 3.915 -1.075 - 4TET N4 154 1.498 3.772 -1.065 - 4TET C86 155 1.625 3.980 -1.136 - 4TET C87 156 1.529 3.668 -0.675 - 4TET C88 157 1.503 3.558 -0.762 - 4TET H58 158 1.828 3.500 -0.838 - 4TET H59 159 1.866 3.686 -0.678 - 4TET H60 160 1.644 4.167 -0.502 - 4TET H61 161 1.908 4.251 -0.182 - 4TET H62 162 1.991 4.138 -0.300 - 4TET H63 163 1.899 4.078 -0.161 - 4TET H64 164 1.881 3.891 -0.288 - 4TET H65 165 1.808 3.714 -0.415 - 4TET H66 166 1.397 4.108 -0.578 - 4TET H67 167 1.259 4.165 -0.767 - 4TET H68 168 1.294 4.071 -0.988 - 4TET H69 169 1.664 3.895 -0.853 - 4TET H70 170 1.414 3.946 -1.135 - 4TET H71 171 1.564 3.736 -0.995 - 4TET H72 172 1.617 4.089 -1.124 - 4TET H73 173 1.637 3.965 -1.245 - 4TET H74 174 1.714 3.947 -1.083 - 4TET H75 175 1.444 3.711 -0.621 - 4TET H76 176 1.402 3.522 -0.778 - 5CAP C89 177 1.792 2.629 1.623 - 5CAP O9 178 1.704 2.609 1.512 - 5CAP H77 179 1.884 2.572 1.601 - 5CAP H78 180 1.750 2.596 1.718 - 5CAP H79 181 1.822 2.735 1.630 - 6CAP C90 182 1.113 3.629 -0.989 - 6CAP C91 183 1.143 3.697 -1.123 - 6CAP C92 184 1.047 3.811 -1.127 - 6CAP C93 185 1.120 3.604 -1.237 - 6CAP O10 186 1.271 3.762 -1.126 - 6CAP C94 187 1.385 3.695 -1.086 - 6CAP O11 188 1.399 3.575 -1.068 - 6CAP H80 189 1.009 3.595 -0.986 - 6CAP H81 190 1.134 3.703 -0.913 - 6CAP H82 191 1.183 3.545 -0.973 - 6CAP H83 192 1.060 3.865 -1.221 - 6CAP H84 193 1.068 3.875 -1.041 - 6CAP H85 194 0.942 3.782 -1.119 - 6CAP H86 195 1.201 3.530 -1.243 - 6CAP H87 196 1.028 3.547 -1.227 - 6CAP H88 197 1.115 3.656 -1.334 - 4.35143 4.35143 4.35143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68000.0 - 197 - 1TET C1 1 1.948 2.930 0.603 - 1TET O1 2 1.931 2.878 0.709 - 1TET C2 3 1.853 3.041 0.570 - 1TET C3 4 1.755 3.086 0.663 - 1TET C4 5 1.658 3.186 0.620 - 1TET C5 6 1.660 3.247 0.495 - 1TET C6 7 1.561 3.358 0.455 - 1TET C7 8 1.426 3.350 0.489 - 1TET C8 9 1.345 3.459 0.470 - 1TET C9 10 1.372 3.565 0.398 - 1TET O2 11 1.271 3.656 0.374 - 1TET C10 12 1.287 3.751 0.268 - 1TET C11 13 1.502 3.570 0.350 - 1TET C12 14 1.598 3.471 0.384 - 1TET C13 15 1.356 3.226 0.528 - 1TET C14 16 1.282 3.220 0.644 - 1TET C15 17 1.220 3.111 0.689 - 1TET C16 18 1.218 2.998 0.605 - 1TET C17 19 1.293 2.998 0.486 - 1TET C18 20 1.359 3.116 0.448 - 1TET C19 21 1.286 2.868 0.406 - 1TET N1 22 1.419 2.821 0.394 - 1TET C20 23 1.225 2.896 0.267 - 1TET C21 24 1.765 3.208 0.413 - 1TET C22 25 1.862 3.112 0.452 - 1TET H1 26 1.751 3.035 0.759 - 1TET H2 27 1.581 3.224 0.686 - 1TET H3 28 1.245 3.462 0.512 - 1TET H4 29 1.330 3.713 0.175 - 1TET H5 30 1.347 3.836 0.298 - 1TET H6 31 1.188 3.790 0.239 - 1TET H7 32 1.530 3.661 0.298 - 1TET H8 33 1.701 3.480 0.354 - 1TET H9 34 1.293 3.309 0.706 - 1TET H10 35 1.165 3.105 0.783 - 1TET H11 36 1.164 2.910 0.638 - 1TET H12 37 1.418 3.122 0.357 - 1TET H13 38 1.220 2.796 0.453 - 1TET H14 39 1.496 2.882 0.421 - 1TET H15 40 1.274 2.977 0.212 - 1TET H16 41 1.119 2.920 0.271 - 1TET H17 42 1.235 2.806 0.207 - 1TET H18 43 1.783 3.260 0.320 - 1TET H19 44 1.948 3.084 0.391 - 2TET C23 45 1.456 2.697 0.352 - 2TET O3 46 1.368 2.609 0.349 - 2TET C24 47 1.605 2.663 0.349 - 2TET C25 48 1.644 2.530 0.348 - 2TET C26 49 1.776 2.488 0.318 - 2TET C27 50 1.871 2.584 0.293 - 2TET C28 51 2.007 2.541 0.252 - 2TET C29 52 2.069 2.569 0.120 - 2TET C30 53 2.199 2.522 0.098 - 2TET C31 54 2.271 2.452 0.199 - 2TET O4 55 2.399 2.414 0.171 - 2TET C32 56 2.479 2.344 0.271 - 2TET C33 57 2.211 2.424 0.317 - 2TET C34 58 2.078 2.463 0.348 - 2TET C35 59 2.001 2.647 0.011 - 2TET C36 60 2.061 2.754 -0.054 - 2TET C37 61 1.991 2.824 -0.152 - 2TET C38 62 1.856 2.798 -0.175 - 2TET C39 63 1.796 2.690 -0.108 - 2TET C40 64 1.873 2.613 -0.019 - 2TET C41 65 1.646 2.664 -0.123 - 2TET N2 66 1.600 2.689 -0.266 - 2TET C42 67 1.571 2.763 -0.036 - 2TET C43 68 1.840 2.719 0.295 - 2TET C44 69 1.706 2.761 0.328 - 2TET H20 70 1.569 2.460 0.379 - 2TET H21 71 1.789 2.380 0.323 - 2TET H22 72 2.248 2.542 0.003 - 2TET H23 73 2.510 2.405 0.355 - 2TET H24 74 2.569 2.300 0.225 - 2TET H25 75 2.425 2.257 0.309 - 2TET H26 76 2.264 2.371 0.394 - 2TET H27 77 2.040 2.440 0.447 - 2TET H28 78 2.162 2.786 -0.030 - 2TET H29 79 2.039 2.903 -0.208 - 2TET H30 80 1.799 2.855 -0.249 - 2TET H31 81 1.828 2.535 0.040 - 2TET H32 82 1.617 2.565 -0.088 - 2TET H33 83 1.559 2.780 -0.285 - 2TET H34 84 1.463 2.749 -0.049 - 2TET H35 85 1.585 2.869 -0.056 - 2TET H36 86 1.602 2.747 0.068 - 2TET H37 87 1.924 2.779 0.260 - 2TET H38 88 1.673 2.862 0.313 - 3TET C45 89 1.564 2.585 -0.348 - 3TET O5 90 1.574 2.468 -0.317 - 3TET C46 91 1.490 2.620 -0.472 - 3TET C47 92 1.443 2.751 -0.489 - 3TET C48 93 1.365 2.784 -0.602 - 3TET C49 94 1.326 2.685 -0.697 - 3TET C50 95 1.237 2.713 -0.815 - 3TET C51 96 1.244 2.833 -0.898 - 3TET C52 97 1.147 2.849 -0.998 - 3TET C53 98 1.047 2.755 -1.030 - 3TET O6 99 0.964 2.786 -1.135 - 3TET C54 100 0.893 2.671 -1.193 - 3TET C55 101 1.041 2.637 -0.952 - 3TET C56 102 1.133 2.617 -0.850 - 3TET C57 103 1.347 2.942 -0.886 - 3TET C58 104 1.479 2.899 -0.884 - 3TET C59 105 1.583 2.997 -0.888 - 3TET C60 106 1.557 3.137 -0.888 - 3TET C61 107 1.421 3.179 -0.885 - 3TET C62 108 1.319 3.079 -0.892 - 3TET C63 109 1.391 3.327 -0.873 - 3TET N3 110 1.294 3.343 -0.766 - 3TET C64 111 1.333 3.387 -1.001 - 3TET C65 112 1.382 2.551 -0.677 - 3TET C66 113 1.465 2.528 -0.571 - 3TET H39 114 1.468 2.834 -0.423 - 3TET H40 115 1.318 2.881 -0.615 - 3TET H41 116 1.153 2.930 -1.070 - 3TET H42 117 0.826 2.707 -1.271 - 3TET H43 118 0.830 2.619 -1.121 - 3TET H44 119 0.964 2.607 -1.245 - 3TET H45 120 0.966 2.560 -0.966 - 3TET H46 121 1.118 2.528 -0.788 - 3TET H47 122 1.509 2.794 -0.883 - 3TET H48 123 1.686 2.963 -0.890 - 3TET H49 124 1.635 3.212 -0.873 - 3TET H50 125 1.214 3.106 -0.892 - 3TET H51 126 1.482 3.382 -0.851 - 3TET H52 127 1.218 3.275 -0.756 - 3TET H53 128 1.306 3.492 -0.984 - 3TET H54 129 1.243 3.337 -1.036 - 3TET H55 130 1.408 3.381 -1.080 - 3TET H56 131 1.359 2.475 -0.751 - 3TET H57 132 1.499 2.427 -0.553 - 4TET C67 133 1.319 3.431 -0.662 - 4TET O7 134 1.412 3.509 -0.671 - 4TET C68 135 1.229 3.450 -0.547 - 4TET C69 136 1.278 3.497 -0.425 - 4TET C70 137 1.187 3.506 -0.315 - 4TET C71 138 1.052 3.481 -0.323 - 4TET C72 139 0.957 3.486 -0.206 - 4TET C73 140 0.981 3.430 -0.080 - 4TET C74 141 0.881 3.445 0.017 - 4TET C75 142 0.759 3.512 -0.004 - 4TET O8 143 0.663 3.504 0.089 - 4TET C76 144 0.556 3.601 0.088 - 4TET C77 145 0.742 3.567 -0.130 - 4TET C78 146 0.836 3.545 -0.231 - 4TET C79 147 1.098 3.352 -0.048 - 4TET C80 148 1.173 3.406 0.056 - 4TET C81 149 1.296 3.349 0.085 - 4TET C82 150 1.342 3.235 0.018 - 4TET C83 151 1.261 3.173 -0.078 - 4TET C84 152 1.144 3.237 -0.116 - 4TET C85 153 1.320 3.051 -0.151 - 4TET N4 154 1.373 3.123 -0.268 - 4TET C86 155 1.217 2.946 -0.193 - 4TET C87 156 1.004 3.438 -0.450 - 4TET C88 157 1.098 3.413 -0.551 - 4TET H58 158 1.383 3.523 -0.412 - 4TET H59 159 1.229 3.541 -0.221 - 4TET H60 160 0.894 3.394 0.113 - 4TET H61 161 0.532 3.637 0.187 - 4TET H62 162 0.463 3.563 0.044 - 4TET H63 163 0.593 3.689 0.034 - 4TET H64 164 0.655 3.625 -0.158 - 4TET H65 165 0.823 3.592 -0.328 - 4TET H66 166 1.139 3.495 0.110 - 4TET H67 167 1.353 3.405 0.159 - 4TET H68 168 1.439 3.192 0.039 - 4TET H69 169 1.089 3.203 -0.203 - 4TET H70 170 1.403 3.001 -0.100 - 4TET H71 171 1.327 3.211 -0.294 - 4TET H72 172 1.265 2.880 -0.267 - 4TET H73 173 1.131 2.989 -0.245 - 4TET H74 174 1.181 2.892 -0.106 - 4TET H75 175 0.898 3.422 -0.462 - 4TET H76 176 1.055 3.370 -0.641 - 5CAP C89 177 2.124 2.783 0.533 - 5CAP O9 178 2.051 2.907 0.520 - 5CAP H77 179 2.210 2.799 0.598 - 5CAP H78 180 2.164 2.747 0.438 - 5CAP H79 181 2.066 2.699 0.574 - 6CAP C90 182 1.680 3.291 -0.559 - 6CAP C91 183 1.667 3.172 -0.466 - 6CAP C92 184 1.789 3.184 -0.377 - 6CAP C93 185 1.663 3.044 -0.548 - 6CAP O10 186 1.542 3.186 -0.396 - 6CAP C94 187 1.502 3.096 -0.307 - 6CAP O11 188 1.565 3.004 -0.267 - 6CAP H80 189 1.687 3.385 -0.504 - 6CAP H81 190 1.600 3.301 -0.634 - 6CAP H82 191 1.766 3.281 -0.625 - 6CAP H83 192 1.800 3.093 -0.317 - 6CAP H84 193 1.778 3.263 -0.302 - 6CAP H85 194 1.882 3.202 -0.430 - 6CAP H86 195 1.644 2.954 -0.490 - 6CAP H87 196 1.586 3.044 -0.626 - 6CAP H88 197 1.761 3.032 -0.595 - 4.34242 4.34242 4.34242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70000.0 - 197 - 1TET C1 1 1.619 2.663 0.758 - 1TET O1 2 1.541 2.578 0.719 - 1TET C2 3 1.573 2.744 0.867 - 1TET C3 4 1.650 2.864 0.897 - 1TET C4 5 1.607 2.946 1.002 - 1TET C5 6 1.484 2.933 1.055 - 1TET C6 7 1.433 3.032 1.150 - 1TET C7 8 1.302 3.084 1.148 - 1TET C8 9 1.264 3.188 1.236 - 1TET C9 10 1.354 3.233 1.335 - 1TET O2 11 1.314 3.338 1.413 - 1TET C10 12 1.366 3.350 1.549 - 1TET C11 13 1.482 3.178 1.341 - 1TET C12 14 1.517 3.076 1.257 - 1TET C13 15 1.190 3.049 1.054 - 1TET C14 16 1.067 3.011 1.108 - 1TET C15 17 0.962 2.967 1.022 - 1TET C16 18 0.994 2.950 0.887 - 1TET C17 19 1.113 2.998 0.829 - 1TET C18 20 1.209 3.047 0.919 - 1TET C19 21 1.138 2.987 0.683 - 1TET N1 22 1.278 2.959 0.647 - 1TET C20 23 1.094 3.109 0.604 - 1TET C21 24 1.407 2.818 1.033 - 1TET C22 25 1.455 2.717 0.941 - 1TET H1 26 1.740 2.899 0.845 - 1TET H2 27 1.664 3.034 1.030 - 1TET H3 28 1.165 3.229 1.238 - 1TET H4 29 1.289 3.405 1.603 - 1TET H5 30 1.456 3.412 1.556 - 1TET H6 31 1.388 3.250 1.589 - 1TET H7 32 1.553 3.211 1.416 - 1TET H8 33 1.616 3.035 1.272 - 1TET H9 34 1.056 3.020 1.215 - 1TET H10 35 0.871 2.927 1.064 - 1TET H11 36 0.922 2.898 0.824 - 1TET H12 37 1.303 3.085 0.879 - 1TET H13 38 1.085 2.895 0.654 - 1TET H14 39 1.350 3.007 0.701 - 1TET H15 40 0.995 3.135 0.644 - 1TET H16 41 1.092 3.088 0.497 - 1TET H17 42 1.161 3.194 0.624 - 1TET H18 43 1.308 2.806 1.075 - 1TET H19 44 1.386 2.640 0.907 - 2TET C23 45 1.316 2.891 0.535 - 2TET O3 46 1.228 2.852 0.459 - 2TET C24 47 1.458 2.882 0.503 - 2TET C25 48 1.503 2.809 0.391 - 2TET C26 49 1.633 2.824 0.353 - 2TET C27 50 1.721 2.901 0.424 - 2TET C28 51 1.868 2.915 0.387 - 2TET C29 52 1.910 2.950 0.250 - 2TET C30 53 2.053 2.944 0.221 - 2TET C31 54 2.149 2.911 0.316 - 2TET O4 55 2.285 2.899 0.287 - 2TET C32 56 2.317 2.826 0.171 - 2TET C33 57 2.105 2.898 0.444 - 2TET C34 58 1.971 2.893 0.475 - 2TET C35 59 1.819 2.994 0.145 - 2TET C36 60 1.735 3.102 0.165 - 2TET C37 61 1.647 3.147 0.065 - 2TET C38 62 1.644 3.078 -0.055 - 2TET C39 63 1.722 2.958 -0.074 - 2TET C40 64 1.815 2.920 0.027 - 2TET C41 65 1.695 2.871 -0.190 - 2TET N2 66 1.681 2.944 -0.312 - 2TET C42 67 1.572 2.785 -0.163 - 2TET C43 68 1.678 2.961 0.540 - 2TET C44 69 1.547 2.954 0.588 - 2TET H20 70 1.434 2.752 0.332 - 2TET H21 71 1.666 2.781 0.259 - 2TET H22 72 2.086 2.962 0.120 - 2TET H23 73 2.330 2.897 0.089 - 2TET H24 74 2.239 2.756 0.139 - 2TET H25 75 2.410 2.769 0.171 - 2TET H26 76 2.176 2.878 0.524 - 2TET H27 77 1.943 2.862 0.575 - 2TET H28 78 1.715 3.148 0.261 - 2TET H29 79 1.571 3.222 0.082 - 2TET H30 80 1.564 3.112 -0.120 - 2TET H31 81 1.877 2.832 0.021 - 2TET H32 82 1.781 2.805 -0.196 - 2TET H33 83 1.633 3.034 -0.314 - 2TET H34 84 1.483 2.847 -0.170 - 2TET H35 85 1.567 2.751 -0.059 - 2TET H36 86 1.564 2.704 -0.236 - 2TET H37 87 1.748 3.015 0.604 - 2TET H38 88 1.521 3.009 0.677 - 3TET C45 89 1.699 2.884 -0.433 - 3TET O5 90 1.729 2.766 -0.445 - 3TET C46 91 1.711 2.967 -0.560 - 3TET C47 92 1.671 2.916 -0.686 - 3TET C48 93 1.666 2.993 -0.804 - 3TET C49 94 1.705 3.128 -0.800 - 3TET C50 95 1.715 3.215 -0.917 - 3TET C51 96 1.713 3.359 -0.918 - 3TET C52 97 1.722 3.429 -1.042 - 3TET C53 98 1.732 3.364 -1.164 - 3TET O6 99 1.733 3.429 -1.283 - 3TET C54 100 1.634 3.528 -1.308 - 3TET C55 101 1.745 3.230 -1.165 - 3TET C56 102 1.738 3.155 -1.045 - 3TET C57 103 1.682 3.440 -0.804 - 3TET C58 104 1.776 3.540 -0.765 - 3TET C59 105 1.753 3.629 -0.660 - 3TET C60 106 1.634 3.614 -0.583 - 3TET C61 107 1.539 3.515 -0.617 - 3TET C62 108 1.559 3.435 -0.733 - 3TET C63 109 1.436 3.486 -0.520 - 3TET N3 110 1.391 3.350 -0.524 - 3TET C64 111 1.320 3.579 -0.551 - 3TET C65 112 1.759 3.173 -0.678 - 3TET C66 113 1.760 3.097 -0.558 - 3TET H39 114 1.652 2.809 -0.688 - 3TET H40 115 1.632 2.947 -0.896 - 3TET H41 116 1.722 3.537 -1.040 - 3TET H42 117 1.680 3.627 -1.318 - 3TET H43 118 1.560 3.518 -1.228 - 3TET H44 119 1.577 3.510 -1.400 - 3TET H45 120 1.762 3.177 -1.258 - 3TET H46 121 1.743 3.047 -1.045 - 3TET H47 122 1.870 3.556 -0.817 - 3TET H48 123 1.822 3.709 -0.633 - 3TET H49 124 1.617 3.677 -0.496 - 3TET H50 125 1.484 3.365 -0.767 - 3TET H51 126 1.468 3.508 -0.417 - 3TET H52 127 1.346 3.318 -0.609 - 3TET H53 128 1.354 3.682 -0.536 - 3TET H54 129 1.242 3.556 -0.477 - 3TET H55 130 1.287 3.571 -0.654 - 3TET H56 131 1.807 3.272 -0.678 - 3TET H57 132 1.797 3.133 -0.463 - 4TET C67 133 1.441 3.252 -0.447 - 4TET O7 134 1.510 3.270 -0.348 - 4TET C68 135 1.394 3.115 -0.476 - 4TET C69 136 1.360 3.025 -0.376 - 4TET C70 137 1.322 2.893 -0.409 - 4TET C71 138 1.325 2.850 -0.547 - 4TET C72 139 1.301 2.707 -0.578 - 4TET C73 140 1.220 2.651 -0.677 - 4TET C74 141 1.198 2.513 -0.678 - 4TET C75 142 1.263 2.425 -0.595 - 4TET O8 143 1.241 2.296 -0.618 - 4TET C76 144 1.254 2.203 -0.506 - 4TET C77 145 1.356 2.482 -0.500 - 4TET C78 146 1.373 2.618 -0.499 - 4TET C79 147 1.136 2.726 -0.784 - 4TET C80 148 1.138 2.682 -0.917 - 4TET C81 149 1.081 2.760 -1.018 - 4TET C82 150 1.022 2.882 -0.990 - 4TET C83 151 1.014 2.922 -0.855 - 4TET C84 152 1.077 2.850 -0.756 - 4TET C85 153 0.961 3.067 -0.825 - 4TET N4 154 1.065 3.149 -0.763 - 4TET C86 155 0.841 3.060 -0.729 - 4TET C87 156 1.347 2.943 -0.646 - 4TET C88 157 1.384 3.072 -0.607 - 4TET H58 158 1.363 3.054 -0.272 - 4TET H59 159 1.290 2.820 -0.334 - 4TET H60 160 1.129 2.465 -0.749 - 4TET H61 161 1.208 2.106 -0.528 - 4TET H62 162 1.201 2.249 -0.421 - 4TET H63 163 1.360 2.190 -0.484 - 4TET H64 164 1.411 2.422 -0.429 - 4TET H65 165 1.451 2.664 -0.439 - 4TET H66 166 1.195 2.592 -0.940 - 4TET H67 167 1.078 2.733 -1.123 - 4TET H68 168 0.984 2.938 -1.075 - 4TET H69 169 1.081 2.882 -0.652 - 4TET H70 170 0.929 3.105 -0.922 - 4TET H71 171 1.058 3.186 -0.669 - 4TET H72 172 0.811 3.152 -0.679 - 4TET H73 173 0.863 2.990 -0.648 - 4TET H74 174 0.755 3.025 -0.786 - 4TET H75 175 1.329 2.917 -0.750 - 4TET H76 176 1.411 3.138 -0.689 - 5CAP C89 177 1.772 2.607 0.582 - 5CAP O9 178 1.741 2.691 0.700 - 5CAP H77 179 1.868 2.629 0.536 - 5CAP H78 180 1.692 2.627 0.511 - 5CAP H79 181 1.769 2.500 0.605 - 6CAP C90 182 1.216 3.197 -1.194 - 6CAP C91 183 1.266 3.223 -1.054 - 6CAP C92 184 1.334 3.359 -1.048 - 6CAP C93 185 1.370 3.115 -1.024 - 6CAP O10 186 1.151 3.208 -0.971 - 6CAP C94 187 1.151 3.221 -0.838 - 6CAP O11 188 1.225 3.294 -0.771 - 6CAP H80 189 1.151 3.279 -1.228 - 6CAP H81 190 1.156 3.105 -1.195 - 6CAP H82 191 1.296 3.201 -1.269 - 6CAP H83 192 1.272 3.446 -1.068 - 6CAP H84 193 1.405 3.356 -1.131 - 6CAP H85 194 1.384 3.367 -0.951 - 6CAP H86 195 1.400 3.118 -0.919 - 6CAP H87 196 1.330 3.017 -1.049 - 6CAP H88 197 1.455 3.128 -1.092 - 4.34046 4.34046 4.34046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72000.0 - 197 - 1TET C1 1 1.987 2.784 0.797 - 1TET O1 2 2.069 2.798 0.702 - 1TET C2 3 1.891 2.898 0.835 - 1TET C3 4 1.875 3.006 0.751 - 1TET C4 5 1.774 3.103 0.777 - 1TET C5 6 1.693 3.098 0.890 - 1TET C6 7 1.600 3.219 0.916 - 1TET C7 8 1.474 3.199 0.981 - 1TET C8 9 1.393 3.311 1.017 - 1TET C9 10 1.435 3.441 0.992 - 1TET O2 11 1.354 3.541 1.027 - 1TET C10 12 1.404 3.669 1.017 - 1TET C11 13 1.566 3.455 0.933 - 1TET C12 14 1.646 3.348 0.894 - 1TET C13 15 1.410 3.069 0.999 - 1TET C14 16 1.368 3.018 1.122 - 1TET C15 17 1.330 2.884 1.144 - 1TET C16 18 1.307 2.803 1.027 - 1TET C17 19 1.329 2.853 0.902 - 1TET C18 20 1.380 2.988 0.886 - 1TET C19 21 1.284 2.779 0.780 - 1TET N1 22 1.406 2.747 0.713 - 1TET C20 23 1.198 2.852 0.687 - 1TET C21 24 1.714 2.989 0.977 - 1TET C22 25 1.806 2.886 0.953 - 1TET H1 26 1.917 3.017 0.652 - 1TET H2 27 1.748 3.177 0.701 - 1TET H3 28 1.299 3.284 1.063 - 1TET H4 29 1.334 3.739 1.063 - 1TET H5 30 1.409 3.701 0.912 - 1TET H6 31 1.501 3.679 1.068 - 1TET H7 32 1.613 3.549 0.907 - 1TET H8 33 1.739 3.372 0.845 - 1TET H9 34 1.385 3.087 1.206 - 1TET H10 35 1.318 2.848 1.245 - 1TET H11 36 1.254 2.710 1.045 - 1TET H12 37 1.409 3.031 0.791 - 1TET H13 38 1.232 2.690 0.817 - 1TET H14 39 1.489 2.805 0.727 - 1TET H15 40 1.155 2.780 0.617 - 1TET H16 41 1.268 2.920 0.636 - 1TET H17 42 1.116 2.904 0.738 - 1TET H18 43 1.658 2.993 1.069 - 1TET H19 44 1.817 2.799 1.018 - 2TET C23 45 1.424 2.623 0.645 - 2TET O3 46 1.345 2.530 0.656 - 2TET C24 47 1.553 2.602 0.572 - 2TET C25 48 1.564 2.501 0.469 - 2TET C26 49 1.675 2.501 0.388 - 2TET C27 50 1.787 2.587 0.412 - 2TET C28 51 1.918 2.573 0.336 - 2TET C29 52 1.921 2.573 0.194 - 2TET C30 53 2.045 2.546 0.128 - 2TET C31 54 2.164 2.516 0.197 - 2TET O4 55 2.289 2.497 0.144 - 2TET C32 56 2.297 2.496 -0.004 - 2TET C33 57 2.157 2.512 0.339 - 2TET C34 58 2.037 2.539 0.407 - 2TET C35 59 1.804 2.613 0.107 - 2TET C36 60 1.724 2.719 0.147 - 2TET C37 61 1.612 2.756 0.070 - 2TET C38 62 1.581 2.681 -0.047 - 2TET C39 63 1.667 2.583 -0.095 - 2TET C40 64 1.775 2.548 -0.013 - 2TET C41 65 1.642 2.512 -0.223 - 2TET N2 66 1.655 2.603 -0.327 - 2TET C42 67 1.500 2.450 -0.225 - 2TET C43 68 1.781 2.672 0.526 - 2TET C44 69 1.661 2.684 0.603 - 2TET H20 70 1.491 2.427 0.439 - 2TET H21 71 1.682 2.425 0.313 - 2TET H22 72 2.044 2.555 0.020 - 2TET H23 73 2.400 2.470 -0.031 - 2TET H24 74 2.284 2.599 -0.041 - 2TET H25 75 2.227 2.424 -0.046 - 2TET H26 76 2.250 2.493 0.394 - 2TET H27 77 2.029 2.528 0.515 - 2TET H28 78 1.747 2.785 0.230 - 2TET H29 79 1.548 2.835 0.108 - 2TET H30 80 1.491 2.705 -0.101 - 2TET H31 81 1.833 2.459 -0.032 - 2TET H32 82 1.713 2.429 -0.234 - 2TET H33 83 1.571 2.660 -0.344 - 2TET H34 84 1.419 2.524 -0.222 - 2TET H35 85 1.483 2.373 -0.150 - 2TET H36 86 1.486 2.392 -0.317 - 2TET H37 87 1.868 2.734 0.545 - 2TET H38 88 1.655 2.763 0.678 - 3TET C45 89 1.764 2.623 -0.414 - 3TET O5 90 1.863 2.551 -0.395 - 3TET C46 91 1.757 2.726 -0.517 - 3TET C47 92 1.657 2.827 -0.516 - 3TET C48 93 1.656 2.927 -0.607 - 3TET C49 94 1.737 2.919 -0.714 - 3TET C50 95 1.712 3.010 -0.828 - 3TET C51 96 1.699 3.151 -0.812 - 3TET C52 97 1.659 3.225 -0.920 - 3TET C53 98 1.627 3.168 -1.043 - 3TET O6 99 1.585 3.253 -1.139 - 3TET C54 100 1.523 3.193 -1.259 - 3TET C55 101 1.649 3.029 -1.060 - 3TET C56 102 1.688 2.952 -0.950 - 3TET C57 103 1.728 3.224 -0.692 - 3TET C58 104 1.850 3.207 -0.625 - 3TET C59 105 1.872 3.281 -0.504 - 3TET C60 106 1.777 3.374 -0.460 - 3TET C61 107 1.659 3.392 -0.530 - 3TET C62 108 1.637 3.318 -0.652 - 3TET C63 109 1.557 3.490 -0.489 - 3TET N3 110 1.424 3.442 -0.501 - 3TET C64 111 1.569 3.611 -0.577 - 3TET C65 112 1.830 2.817 -0.721 - 3TET C66 113 1.840 2.721 -0.619 - 3TET H39 114 1.599 2.846 -0.427 - 3TET H40 115 1.585 3.008 -0.596 - 3TET H41 116 1.648 3.332 -0.917 - 3TET H42 117 1.592 3.146 -1.330 - 3TET H43 118 1.482 3.274 -1.321 - 3TET H44 119 1.444 3.122 -1.234 - 3TET H45 120 1.630 2.985 -1.158 - 3TET H46 121 1.704 2.846 -0.969 - 3TET H47 122 1.927 3.141 -0.662 - 3TET H48 123 1.966 3.265 -0.453 - 3TET H49 124 1.788 3.427 -0.366 - 3TET H50 125 1.541 3.333 -0.702 - 3TET H51 126 1.590 3.525 -0.391 - 3TET H52 127 1.396 3.405 -0.593 - 3TET H53 128 1.486 3.678 -0.555 - 3TET H54 129 1.560 3.577 -0.681 - 3TET H55 130 1.665 3.660 -0.561 - 3TET H56 131 1.904 2.819 -0.798 - 3TET H57 132 1.915 2.642 -0.628 - 4TET C67 133 1.347 3.397 -0.398 - 4TET O7 134 1.356 3.458 -0.287 - 4TET C68 135 1.243 3.300 -0.425 - 4TET C69 136 1.128 3.291 -0.343 - 4TET C70 137 1.034 3.191 -0.377 - 4TET C71 138 1.043 3.101 -0.484 - 4TET C72 139 0.932 3.005 -0.510 - 4TET C73 140 0.854 3.002 -0.625 - 4TET C74 141 0.746 2.908 -0.638 - 4TET C75 142 0.715 2.822 -0.536 - 4TET O8 143 0.612 2.736 -0.551 - 4TET C76 144 0.537 2.697 -0.438 - 4TET C77 145 0.797 2.828 -0.420 - 4TET C78 146 0.904 2.918 -0.403 - 4TET C79 147 0.868 3.094 -0.744 - 4TET C80 148 0.866 3.042 -0.873 - 4TET C81 149 0.869 3.133 -0.977 - 4TET C82 150 0.888 3.270 -0.960 - 4TET C83 151 0.900 3.326 -0.829 - 4TET C84 152 0.889 3.234 -0.723 - 4TET C85 153 0.920 3.476 -0.821 - 4TET N4 154 1.048 3.492 -0.753 - 4TET C86 155 0.806 3.544 -0.740 - 4TET C87 156 1.149 3.114 -0.572 - 4TET C88 157 1.248 3.213 -0.542 - 4TET H58 158 1.114 3.353 -0.255 - 4TET H59 159 0.947 3.181 -0.311 - 4TET H60 160 0.686 2.888 -0.726 - 4TET H61 161 0.597 2.633 -0.372 - 4TET H62 162 0.455 2.631 -0.469 - 4TET H63 163 0.497 2.783 -0.386 - 4TET H64 164 0.774 2.761 -0.338 - 4TET H65 165 0.956 2.925 -0.308 - 4TET H66 166 0.861 2.934 -0.890 - 4TET H67 167 0.861 3.103 -1.081 - 4TET H68 168 0.900 3.336 -1.045 - 4TET H69 169 0.893 3.268 -0.620 - 4TET H70 170 0.917 3.526 -0.917 - 4TET H71 171 1.075 3.438 -0.672 - 4TET H72 172 0.713 3.513 -0.787 - 4TET H73 173 0.805 3.654 -0.736 - 4TET H74 174 0.816 3.511 -0.636 - 4TET H75 175 1.159 3.043 -0.654 - 4TET H76 176 1.336 3.225 -0.605 - 5CAP C89 177 2.074 2.574 0.875 - 5CAP O9 178 1.969 2.668 0.868 - 5CAP H77 179 2.171 2.622 0.889 - 5CAP H78 180 2.078 2.518 0.781 - 5CAP H79 181 2.058 2.498 0.951 - 6CAP C90 182 1.229 3.637 -1.168 - 6CAP C91 183 1.271 3.582 -1.029 - 6CAP C92 184 1.375 3.680 -0.965 - 6CAP C93 185 1.347 3.449 -1.059 - 6CAP O10 186 1.153 3.562 -0.952 - 6CAP C94 187 1.163 3.514 -0.832 - 6CAP O11 188 1.263 3.481 -0.766 - 6CAP H80 189 1.167 3.726 -1.152 - 6CAP H81 190 1.168 3.564 -1.222 - 6CAP H82 191 1.316 3.669 -1.228 - 6CAP H83 192 1.451 3.697 -1.042 - 6CAP H84 193 1.430 3.645 -0.878 - 6CAP H85 194 1.332 3.779 -0.944 - 6CAP H86 195 1.398 3.409 -0.971 - 6CAP H87 196 1.278 3.382 -1.112 - 6CAP H88 197 1.425 3.470 -1.133 - 4.34689 4.34689 4.34689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76000.0 - 197 - 1TET C1 1 1.120 2.873 1.408 - 1TET O1 2 1.215 2.884 1.481 - 1TET C2 3 1.114 2.754 1.320 - 1TET C3 4 1.013 2.740 1.223 - 1TET C4 5 0.997 2.618 1.155 - 1TET C5 6 1.086 2.510 1.175 - 1TET C6 7 1.066 2.382 1.107 - 1TET C7 8 1.153 2.320 1.016 - 1TET C8 9 1.135 2.180 0.988 - 1TET C9 10 1.022 2.110 1.031 - 1TET O2 11 1.012 1.979 0.982 - 1TET C10 12 0.881 1.918 0.978 - 1TET C11 13 0.927 2.178 1.112 - 1TET C12 14 0.954 2.315 1.153 - 1TET C13 15 1.256 2.401 0.948 - 1TET C14 16 1.381 2.353 0.925 - 1TET C15 17 1.468 2.426 0.855 - 1TET C16 18 1.428 2.554 0.806 - 1TET C17 19 1.304 2.608 0.830 - 1TET C18 20 1.220 2.528 0.904 - 1TET C19 21 1.258 2.750 0.780 - 1TET N1 22 1.374 2.822 0.726 - 1TET C20 23 1.189 2.836 0.881 - 1TET C21 24 1.197 2.534 1.261 - 1TET C22 25 1.210 2.656 1.334 - 1TET H1 26 0.935 2.814 1.209 - 1TET H2 27 0.921 2.606 1.079 - 1TET H3 28 1.201 2.134 0.914 - 1TET H4 29 0.877 1.820 0.930 - 1TET H5 30 0.810 1.984 0.927 - 1TET H6 31 0.834 1.899 1.074 - 1TET H7 32 0.841 2.121 1.144 - 1TET H8 33 0.888 2.371 1.218 - 1TET H9 34 1.409 2.258 0.968 - 1TET H10 35 1.566 2.387 0.829 - 1TET H11 36 1.494 2.603 0.736 - 1TET H12 37 1.119 2.557 0.929 - 1TET H13 38 1.187 2.730 0.700 - 1TET H14 39 1.451 2.840 0.791 - 1TET H15 40 1.244 2.836 0.975 - 1TET H16 41 1.084 2.808 0.899 - 1TET H17 42 1.179 2.940 0.849 - 1TET H18 43 1.276 2.461 1.276 - 1TET H19 44 1.293 2.679 1.400 - 2TET C23 45 1.405 2.841 0.596 - 2TET O3 46 1.330 2.793 0.511 - 2TET C24 47 1.539 2.888 0.548 - 2TET C25 48 1.594 2.847 0.423 - 2TET C26 49 1.719 2.887 0.381 - 2TET C27 50 1.794 2.973 0.464 - 2TET C28 51 1.923 3.015 0.416 - 2TET C29 52 1.949 3.076 0.289 - 2TET C30 53 2.084 3.099 0.252 - 2TET C31 54 2.192 3.058 0.332 - 2TET O4 55 2.326 3.083 0.305 - 2TET C32 56 2.369 3.123 0.176 - 2TET C33 57 2.165 3.008 0.457 - 2TET C34 58 2.033 2.985 0.501 - 2TET C35 59 1.843 3.129 0.191 - 2TET C36 60 1.736 3.198 0.240 - 2TET C37 61 1.633 3.238 0.158 - 2TET C38 62 1.646 3.213 0.019 - 2TET C39 63 1.758 3.152 -0.036 - 2TET C40 64 1.852 3.099 0.054 - 2TET C41 65 1.774 3.116 -0.181 - 2TET N2 66 1.708 3.220 -0.261 - 2TET C42 67 1.733 2.975 -0.213 - 2TET C43 68 1.745 3.019 0.584 - 2TET C44 69 1.615 2.981 0.620 - 2TET H20 70 1.541 2.774 0.364 - 2TET H21 71 1.770 2.862 0.288 - 2TET H22 72 2.092 3.151 0.157 - 2TET H23 73 2.360 3.038 0.107 - 2TET H24 74 2.477 3.144 0.180 - 2TET H25 75 2.309 3.205 0.138 - 2TET H26 76 2.252 2.986 0.518 - 2TET H27 77 2.007 2.941 0.596 - 2TET H28 78 1.734 3.217 0.347 - 2TET H29 79 1.544 3.287 0.196 - 2TET H30 80 1.566 3.248 -0.045 - 2TET H31 81 1.929 3.034 0.012 - 2TET H32 82 1.880 3.111 -0.207 - 2TET H33 83 1.615 3.242 -0.225 - 2TET H34 84 1.802 2.897 -0.181 - 2TET H35 85 1.724 2.963 -0.322 - 2TET H36 86 1.636 2.951 -0.168 - 2TET H37 87 1.800 3.089 0.648 - 2TET H38 88 1.573 3.031 0.707 - 3TET C45 89 1.762 3.287 -0.371 - 3TET O5 90 1.872 3.256 -0.411 - 3TET C46 91 1.686 3.395 -0.430 - 3TET C47 92 1.588 3.469 -0.354 - 3TET C48 93 1.507 3.569 -0.406 - 3TET C49 94 1.513 3.593 -0.542 - 3TET C50 95 1.440 3.701 -0.597 - 3TET C51 96 1.298 3.717 -0.578 - 3TET C52 97 1.236 3.836 -0.623 - 3TET C53 98 1.310 3.941 -0.684 - 3TET O6 99 1.244 4.057 -0.713 - 3TET C54 100 1.313 4.172 -0.752 - 3TET C55 101 1.445 3.913 -0.711 - 3TET C56 102 1.510 3.798 -0.668 - 3TET C57 103 1.222 3.610 -0.526 - 3TET C58 104 1.130 3.626 -0.419 - 3TET C59 105 1.062 3.519 -0.371 - 3TET C60 106 1.072 3.397 -0.439 - 3TET C61 107 1.157 3.377 -0.551 - 3TET C62 108 1.233 3.486 -0.591 - 3TET C63 109 1.158 3.240 -0.624 - 3TET N3 110 1.290 3.206 -0.674 - 3TET C64 111 1.068 3.254 -0.748 - 3TET C65 112 1.608 3.523 -0.617 - 3TET C66 113 1.696 3.423 -0.566 - 3TET H39 114 1.581 3.448 -0.248 - 3TET H40 115 1.437 3.620 -0.341 - 3TET H41 116 1.129 3.843 -0.611 - 3TET H42 117 1.368 4.151 -0.845 - 3TET H43 118 1.392 4.191 -0.679 - 3TET H44 119 1.240 4.251 -0.757 - 3TET H45 120 1.510 3.985 -0.759 - 3TET H46 121 1.617 3.790 -0.689 - 3TET H47 122 1.115 3.727 -0.380 - 3TET H48 123 0.993 3.526 -0.287 - 3TET H49 124 1.011 3.319 -0.396 - 3TET H50 125 1.306 3.467 -0.669 - 3TET H51 126 1.119 3.166 -0.555 - 3TET H52 127 1.291 3.178 -0.771 - 3TET H53 128 1.040 3.156 -0.791 - 3TET H54 129 1.112 3.318 -0.825 - 3TET H55 130 0.974 3.300 -0.718 - 3TET H56 131 1.609 3.553 -0.721 - 3TET H57 132 1.770 3.377 -0.631 - 4TET C67 133 1.397 3.155 -0.606 - 4TET O7 134 1.385 3.141 -0.488 - 4TET C68 135 1.517 3.121 -0.677 - 4TET C69 136 1.615 3.046 -0.607 - 4TET C70 137 1.738 3.029 -0.670 - 4TET C71 138 1.764 3.077 -0.800 - 4TET C72 139 1.887 3.041 -0.872 - 4TET C73 140 1.884 2.990 -1.006 - 4TET C74 141 2.013 2.962 -1.066 - 4TET C75 142 2.136 2.995 -1.004 - 4TET O8 143 2.255 2.967 -1.065 - 4TET C76 144 2.264 2.922 -1.204 - 4TET C77 145 2.131 3.048 -0.876 - 4TET C78 146 2.007 3.061 -0.808 - 4TET C79 147 1.763 2.956 -1.091 - 4TET C80 148 1.765 2.991 -1.227 - 4TET C81 149 1.649 2.964 -1.297 - 4TET C82 150 1.537 2.906 -1.237 - 4TET C83 151 1.543 2.867 -1.102 - 4TET C84 152 1.658 2.894 -1.029 - 4TET C85 153 1.424 2.797 -1.037 - 4TET N4 154 1.362 2.883 -0.945 - 4TET C86 155 1.473 2.667 -0.973 - 4TET C87 156 1.670 3.153 -0.863 - 4TET C88 157 1.538 3.169 -0.806 - 4TET H58 158 1.599 3.012 -0.506 - 4TET H59 159 1.817 2.975 -0.618 - 4TET H60 160 2.015 2.922 -1.167 - 4TET H61 161 2.235 3.001 -1.273 - 4TET H62 162 2.211 2.827 -1.220 - 4TET H63 163 2.370 2.909 -1.228 - 4TET H64 164 2.223 3.067 -0.823 - 4TET H65 165 2.005 3.093 -0.704 - 4TET H66 166 1.852 3.043 -1.267 - 4TET H67 167 1.645 2.991 -1.402 - 4TET H68 168 1.447 2.890 -1.296 - 4TET H69 169 1.666 2.863 -0.926 - 4TET H70 170 1.359 2.763 -1.117 - 4TET H71 171 1.411 2.907 -0.859 - 4TET H72 172 1.387 2.608 -0.938 - 4TET H73 173 1.529 2.685 -0.881 - 4TET H74 174 1.524 2.603 -1.044 - 4TET H75 175 1.689 3.190 -0.964 - 4TET H76 176 1.457 3.211 -0.865 - 5CAP C89 177 1.027 3.076 1.481 - 5CAP O9 178 1.012 2.954 1.405 - 5CAP H77 179 1.088 3.142 1.420 - 5CAP H78 180 1.080 3.063 1.576 - 5CAP H79 181 0.928 3.120 1.494 - 6CAP C90 182 1.124 3.192 -1.137 - 6CAP C91 183 1.093 3.045 -1.151 - 6CAP C92 184 1.093 3.020 -1.300 - 6CAP C93 185 0.965 3.016 -1.081 - 6CAP O10 186 1.198 2.956 -1.098 - 6CAP C94 187 1.257 2.968 -0.976 - 6CAP O11 188 1.238 3.054 -0.892 - 6CAP H80 189 1.110 3.219 -1.032 - 6CAP H81 190 1.055 3.248 -1.200 - 6CAP H82 191 1.229 3.213 -1.161 - 6CAP H83 192 1.092 2.911 -1.316 - 6CAP H84 193 1.181 3.059 -1.353 - 6CAP H85 194 1.005 3.068 -1.344 - 6CAP H86 195 0.933 2.913 -1.100 - 6CAP H87 196 0.967 3.029 -0.972 - 6CAP H88 197 0.884 3.081 -1.117 - 4.33840 4.33840 4.33840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80000.0 - 197 - 1TET C1 1 1.042 2.085 0.464 - 1TET O1 2 0.995 2.091 0.350 - 1TET C2 3 1.042 2.202 0.549 - 1TET C3 4 1.123 2.214 0.656 - 1TET C4 5 1.136 2.338 0.725 - 1TET C5 6 1.074 2.454 0.681 - 1TET C6 7 1.091 2.582 0.747 - 1TET C7 8 1.123 2.702 0.675 - 1TET C8 9 1.131 2.824 0.753 - 1TET C9 10 1.103 2.829 0.887 - 1TET O2 11 1.119 2.950 0.951 - 1TET C10 12 1.111 2.961 1.096 - 1TET C11 13 1.056 2.711 0.947 - 1TET C12 14 1.054 2.589 0.876 - 1TET C13 15 1.168 2.718 0.537 - 1TET C14 16 1.123 2.820 0.460 - 1TET C15 17 1.171 2.831 0.328 - 1TET C16 18 1.252 2.732 0.269 - 1TET C17 19 1.300 2.626 0.351 - 1TET C18 20 1.257 2.619 0.478 - 1TET C19 21 1.397 2.527 0.301 - 1TET N1 22 1.521 2.578 0.246 - 1TET C20 23 1.332 2.445 0.192 - 1TET C21 24 0.996 2.444 0.563 - 1TET C22 25 0.974 2.316 0.506 - 1TET H1 26 1.184 2.128 0.683 - 1TET H2 27 1.208 2.354 0.805 - 1TET H3 28 1.170 2.916 0.712 - 1TET H4 29 1.174 2.883 1.140 - 1TET H5 30 1.011 2.934 1.131 - 1TET H6 31 1.144 3.061 1.124 - 1TET H7 32 1.022 2.724 1.049 - 1TET H8 33 1.020 2.496 0.921 - 1TET H9 34 1.066 2.898 0.508 - 1TET H10 35 1.139 2.914 0.265 - 1TET H11 36 1.279 2.738 0.163 - 1TET H12 37 1.284 2.536 0.543 - 1TET H13 38 1.421 2.449 0.374 - 1TET H14 39 1.519 2.629 0.158 - 1TET H15 40 1.299 2.507 0.109 - 1TET H16 41 1.249 2.385 0.231 - 1TET H17 42 1.402 2.371 0.152 - 1TET H18 43 0.944 2.529 0.520 - 1TET H19 44 0.917 2.309 0.414 - 2TET C23 45 1.644 2.590 0.316 - 2TET O3 46 1.650 2.536 0.430 - 2TET C24 47 1.764 2.645 0.249 - 2TET C25 48 1.769 2.661 0.107 - 2TET C26 49 1.878 2.718 0.049 - 2TET C27 50 1.989 2.760 0.121 - 2TET C28 51 2.108 2.818 0.051 - 2TET C29 52 2.098 2.925 -0.043 - 2TET C30 53 2.219 2.977 -0.097 - 2TET C31 54 2.349 2.936 -0.051 - 2TET O4 55 2.454 2.995 -0.110 - 2TET C32 56 2.575 2.920 -0.119 - 2TET C33 57 2.350 2.837 0.044 - 2TET C34 58 2.234 2.773 0.087 - 2TET C35 59 1.970 2.982 -0.094 - 2TET C36 60 1.950 3.003 -0.232 - 2TET C37 61 1.825 3.051 -0.282 - 2TET C38 62 1.718 3.072 -0.198 - 2TET C39 63 1.730 3.039 -0.062 - 2TET C40 64 1.856 2.993 -0.011 - 2TET C41 65 1.621 3.062 0.034 - 2TET N2 66 1.493 3.018 -0.022 - 2TET C42 67 1.622 3.212 0.070 - 2TET C43 68 1.986 2.748 0.256 - 2TET C44 69 1.880 2.694 0.324 - 2TET H20 70 1.681 2.628 0.052 - 2TET H21 71 1.880 2.720 -0.060 - 2TET H22 72 2.213 3.048 -0.179 - 2TET H23 73 2.552 2.820 -0.157 - 2TET H24 74 2.625 2.900 -0.023 - 2TET H25 75 2.642 2.971 -0.188 - 2TET H26 76 2.439 2.795 0.089 - 2TET H27 77 2.248 2.687 0.151 - 2TET H28 78 2.026 2.992 -0.309 - 2TET H29 79 1.815 3.075 -0.387 - 2TET H30 80 1.628 3.115 -0.240 - 2TET H31 81 1.863 2.983 0.096 - 2TET H32 82 1.645 3.014 0.130 - 2TET H33 83 1.473 3.062 -0.112 - 2TET H34 84 1.602 3.269 -0.021 - 2TET H35 85 1.717 3.239 0.117 - 2TET H36 86 1.543 3.248 0.137 - 2TET H37 87 2.071 2.783 0.315 - 2TET H38 88 1.884 2.689 0.433 - 3TET C45 89 1.457 2.879 -0.012 - 3TET O5 90 1.529 2.811 0.055 - 3TET C46 91 1.352 2.823 -0.086 - 3TET C47 92 1.363 2.686 -0.128 - 3TET C48 93 1.276 2.633 -0.226 - 3TET C49 94 1.174 2.712 -0.281 - 3TET C50 95 1.095 2.648 -0.379 - 3TET C51 96 1.072 2.713 -0.507 - 3TET C52 97 0.988 2.650 -0.601 - 3TET C53 98 0.924 2.530 -0.568 - 3TET O6 99 0.837 2.473 -0.663 - 3TET C54 100 0.830 2.332 -0.681 - 3TET C55 101 0.938 2.469 -0.444 - 3TET C56 102 1.031 2.527 -0.351 - 3TET C57 103 1.119 2.853 -0.548 - 3TET C58 104 1.035 2.938 -0.616 - 3TET C59 105 1.080 3.066 -0.652 - 3TET C60 106 1.203 3.115 -0.621 - 3TET C61 107 1.295 3.027 -0.553 - 3TET C62 108 1.252 2.894 -0.524 - 3TET C63 109 1.431 3.076 -0.515 - 3TET N3 110 1.423 3.220 -0.496 - 3TET C64 111 1.530 3.043 -0.627 - 3TET C65 112 1.153 2.844 -0.224 - 3TET C66 113 1.247 2.900 -0.136 - 3TET H39 114 1.449 2.628 -0.097 - 3TET H40 115 1.294 2.533 -0.265 - 3TET H41 116 0.978 2.700 -0.697 - 3TET H42 117 0.788 2.281 -0.592 - 3TET H43 118 0.930 2.289 -0.697 - 3TET H44 119 0.769 2.299 -0.766 - 3TET H45 120 0.890 2.372 -0.430 - 3TET H46 121 1.034 2.484 -0.251 - 3TET H47 122 0.932 2.911 -0.638 - 3TET H48 123 1.013 3.134 -0.704 - 3TET H49 124 1.240 3.211 -0.656 - 3TET H50 125 1.326 2.828 -0.481 - 3TET H51 126 1.466 3.027 -0.423 - 3TET H52 127 1.469 3.276 -0.567 - 3TET H53 128 1.541 2.935 -0.639 - 3TET H54 129 1.626 3.093 -0.612 - 3TET H55 130 1.488 3.074 -0.724 - 3TET H56 131 1.064 2.895 -0.262 - 3TET H57 132 1.241 2.999 -0.092 - 4TET C67 133 1.412 3.273 -0.373 - 4TET O7 134 1.388 3.198 -0.281 - 4TET C68 135 1.413 3.421 -0.356 - 4TET C69 136 1.445 3.478 -0.230 - 4TET C70 137 1.441 3.619 -0.214 - 4TET C71 138 1.427 3.706 -0.324 - 4TET C72 139 1.427 3.849 -0.306 - 4TET C73 140 1.485 3.937 -0.399 - 4TET C74 141 1.475 4.075 -0.376 - 4TET C75 142 1.406 4.123 -0.264 - 4TET O8 143 1.401 4.258 -0.241 - 4TET C76 144 1.266 4.308 -0.239 - 4TET C77 145 1.337 4.037 -0.181 - 4TET C78 146 1.353 3.896 -0.201 - 4TET C79 147 1.565 3.888 -0.522 - 4TET C80 148 1.547 3.934 -0.649 - 4TET C81 149 1.627 3.886 -0.753 - 4TET C82 150 1.736 3.804 -0.727 - 4TET C83 151 1.762 3.756 -0.595 - 4TET C84 152 1.673 3.801 -0.494 - 4TET C85 153 1.864 3.648 -0.566 - 4TET N4 154 1.793 3.522 -0.546 - 4TET C86 155 1.956 3.682 -0.448 - 4TET C87 156 1.401 3.640 -0.444 - 4TET C88 157 1.390 3.504 -0.463 - 4TET H58 158 1.458 3.421 -0.139 - 4TET H59 159 1.453 3.655 -0.113 - 4TET H60 160 1.529 4.138 -0.446 - 4TET H61 161 1.209 4.268 -0.324 - 4TET H62 162 1.266 4.417 -0.252 - 4TET H63 163 1.222 4.282 -0.143 - 4TET H64 164 1.279 4.072 -0.097 - 4TET H65 165 1.306 3.835 -0.124 - 4TET H66 166 1.458 3.988 -0.681 - 4TET H67 167 1.600 3.914 -0.855 - 4TET H68 168 1.795 3.771 -0.813 - 4TET H69 169 1.690 3.763 -0.394 - 4TET H70 170 1.925 3.641 -0.655 - 4TET H71 171 1.750 3.494 -0.457 - 4TET H72 172 2.039 3.611 -0.456 - 4TET H73 173 1.912 3.649 -0.353 - 4TET H74 174 1.993 3.784 -0.449 - 4TET H75 175 1.373 3.702 -0.529 - 4TET H76 176 1.363 3.469 -0.563 - 5CAP C89 177 1.139 1.866 0.431 - 5CAP O9 178 1.089 1.975 0.519 - 5CAP H77 179 1.166 1.773 0.483 - 5CAP H78 180 1.230 1.900 0.380 - 5CAP H79 181 1.060 1.843 0.360 - 6CAP C90 182 1.560 3.428 -0.883 - 6CAP C91 183 1.712 3.417 -0.891 - 6CAP C92 184 1.756 3.501 -1.010 - 6CAP C93 185 1.761 3.269 -0.903 - 6CAP O10 186 1.781 3.480 -0.778 - 6CAP C94 187 1.751 3.443 -0.650 - 6CAP O11 188 1.679 3.353 -0.613 - 6CAP H80 189 1.538 3.521 -0.830 - 6CAP H81 190 1.514 3.350 -0.823 - 6CAP H82 191 1.520 3.427 -0.984 - 6CAP H83 192 1.736 3.605 -0.987 - 6CAP H84 193 1.700 3.474 -1.100 - 6CAP H85 194 1.863 3.488 -1.030 - 6CAP H86 195 1.725 3.208 -0.819 - 6CAP H87 196 1.725 3.226 -0.997 - 6CAP H88 197 1.870 3.265 -0.901 - 4.32801 4.32801 4.32801 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96000.0 - 197 - 1TET C1 1 0.969 3.274 -0.098 - 1TET O1 2 1.065 3.334 -0.054 - 1TET C2 3 0.909 3.175 -0.005 - 1TET C3 4 0.936 3.179 0.132 - 1TET C4 5 0.880 3.075 0.208 - 1TET C5 6 0.817 2.967 0.155 - 1TET C6 7 0.760 2.855 0.241 - 1TET C7 8 0.831 2.784 0.339 - 1TET C8 9 0.758 2.691 0.424 - 1TET C9 10 0.622 2.660 0.404 - 1TET O2 11 0.573 2.553 0.482 - 1TET C10 12 0.439 2.566 0.532 - 1TET C11 13 0.559 2.732 0.306 - 1TET C12 14 0.619 2.823 0.220 - 1TET C13 15 0.976 2.800 0.357 - 1TET C14 16 1.035 2.811 0.482 - 1TET C15 17 1.169 2.838 0.500 - 1TET C16 18 1.249 2.858 0.394 - 1TET C17 19 1.199 2.846 0.260 - 1TET C18 20 1.061 2.813 0.239 - 1TET C19 21 1.280 2.870 0.137 - 1TET N1 22 1.418 2.843 0.159 - 1TET C20 23 1.263 3.015 0.083 - 1TET C21 24 0.788 2.969 0.016 - 1TET C22 25 0.832 3.072 -0.062 - 1TET H1 26 0.998 3.257 0.171 - 1TET H2 27 0.891 3.081 0.317 - 1TET H3 28 0.816 2.647 0.505 - 1TET H4 29 0.447 2.605 0.635 - 1TET H5 30 0.396 2.466 0.543 - 1TET H6 31 0.370 2.626 0.473 - 1TET H7 32 0.454 2.716 0.290 - 1TET H8 33 0.562 2.874 0.144 - 1TET H9 34 0.983 2.794 0.576 - 1TET H10 35 1.218 2.838 0.597 - 1TET H11 36 1.352 2.891 0.410 - 1TET H12 37 1.032 2.797 0.136 - 1TET H13 38 1.233 2.801 0.065 - 1TET H14 39 1.485 2.919 0.174 - 1TET H15 40 1.312 3.082 0.153 - 1TET H16 41 1.157 3.042 0.077 - 1TET H17 42 1.314 3.019 -0.014 - 1TET H18 43 0.728 2.887 -0.024 - 1TET H19 44 0.810 3.063 -0.169 - 2TET C23 45 1.481 2.725 0.125 - 2TET O3 46 1.405 2.632 0.100 - 2TET C24 47 1.626 2.717 0.137 - 2TET C25 48 1.692 2.630 0.047 - 2TET C26 49 1.831 2.624 0.054 - 2TET C27 50 1.908 2.694 0.145 - 2TET C28 51 2.051 2.673 0.147 - 2TET C29 52 2.153 2.776 0.114 - 2TET C30 53 2.290 2.742 0.133 - 2TET C31 54 2.331 2.619 0.187 - 2TET O4 55 2.462 2.604 0.213 - 2TET C32 56 2.508 2.474 0.258 - 2TET C33 57 2.232 2.522 0.219 - 2TET C34 58 2.096 2.553 0.199 - 2TET C35 59 2.113 2.915 0.076 - 2TET C36 60 2.147 3.028 0.148 - 2TET C37 61 2.124 3.151 0.088 - 2TET C38 62 2.062 3.162 -0.034 - 2TET C39 63 2.019 3.045 -0.101 - 2TET C40 64 2.049 2.926 -0.048 - 2TET C41 65 1.960 3.043 -0.241 - 2TET N2 66 1.860 2.944 -0.258 - 2TET C42 67 2.074 3.015 -0.339 - 2TET C43 68 1.843 2.785 0.225 - 2TET C44 69 1.701 2.795 0.225 - 2TET H20 70 1.638 2.575 -0.030 - 2TET H21 71 1.887 2.552 -0.005 - 2TET H22 72 2.373 2.810 0.128 - 2TET H23 73 2.474 2.407 0.180 - 2TET H24 74 2.475 2.440 0.357 - 2TET H25 75 2.618 2.467 0.259 - 2TET H26 76 2.261 2.423 0.251 - 2TET H27 77 2.023 2.476 0.228 - 2TET H28 78 2.211 3.020 0.236 - 2TET H29 79 2.161 3.239 0.140 - 2TET H30 80 2.047 3.256 -0.085 - 2TET H31 81 2.017 2.833 -0.096 - 2TET H32 82 1.915 3.142 -0.252 - 2TET H33 83 1.873 2.871 -0.326 - 2TET H34 84 2.045 3.008 -0.444 - 2TET H35 85 2.123 2.921 -0.311 - 2TET H36 86 2.158 3.085 -0.333 - 2TET H37 87 1.905 2.850 0.286 - 2TET H38 88 1.658 2.861 0.299 - 3TET C45 89 1.732 2.964 -0.205 - 3TET O5 90 1.705 3.053 -0.131 - 3TET C46 91 1.635 2.855 -0.248 - 3TET C47 92 1.506 2.861 -0.196 - 3TET C48 93 1.413 2.760 -0.213 - 3TET C49 94 1.441 2.648 -0.286 - 3TET C50 95 1.330 2.544 -0.300 - 3TET C51 96 1.302 2.471 -0.422 - 3TET C52 97 1.215 2.361 -0.422 - 3TET C53 98 1.149 2.324 -0.305 - 3TET O6 99 1.070 2.212 -0.321 - 3TET C54 100 1.009 2.151 -0.207 - 3TET C55 101 1.161 2.400 -0.195 - 3TET C56 102 1.257 2.506 -0.187 - 3TET C57 103 1.370 2.504 -0.549 - 3TET C58 104 1.425 2.398 -0.622 - 3TET C59 105 1.487 2.426 -0.745 - 3TET C60 106 1.482 2.557 -0.801 - 3TET C61 107 1.420 2.660 -0.723 - 3TET C62 108 1.371 2.633 -0.593 - 3TET C63 109 1.412 2.800 -0.780 - 3TET N3 110 1.483 2.893 -0.692 - 3TET C64 111 1.260 2.841 -0.782 - 3TET C65 112 1.562 2.647 -0.347 - 3TET C66 113 1.659 2.746 -0.330 - 3TET H39 114 1.479 2.939 -0.126 - 3TET H40 115 1.316 2.765 -0.165 - 3TET H41 116 1.190 2.312 -0.515 - 3TET H42 117 1.086 2.116 -0.137 - 3TET H43 118 0.956 2.058 -0.231 - 3TET H44 119 0.940 2.217 -0.154 - 3TET H45 120 1.114 2.370 -0.103 - 3TET H46 121 1.269 2.546 -0.087 - 3TET H47 122 1.434 2.296 -0.584 - 3TET H48 123 1.532 2.342 -0.797 - 3TET H49 124 1.516 2.576 -0.902 - 3TET H50 125 1.326 2.712 -0.534 - 3TET H51 126 1.441 2.803 -0.886 - 3TET H52 127 1.429 2.942 -0.622 - 3TET H53 128 1.250 2.933 -0.840 - 3TET H54 129 1.231 2.870 -0.680 - 3TET H55 130 1.192 2.763 -0.815 - 3TET H56 131 1.595 2.566 -0.412 - 3TET H57 132 1.756 2.727 -0.375 - 4TET C67 133 1.612 2.935 -0.724 - 4TET O7 134 1.670 2.879 -0.820 - 4TET C68 135 1.671 3.054 -0.663 - 4TET C69 136 1.781 3.121 -0.711 - 4TET C70 137 1.840 3.224 -0.635 - 4TET C71 138 1.796 3.261 -0.504 - 4TET C72 139 1.853 3.375 -0.432 - 4TET C73 140 1.785 3.471 -0.350 - 4TET C74 141 1.858 3.573 -0.281 - 4TET C75 142 1.994 3.569 -0.270 - 4TET O8 143 2.051 3.666 -0.195 - 4TET C76 144 2.177 3.632 -0.139 - 4TET C77 145 2.061 3.477 -0.354 - 4TET C78 146 1.995 3.392 -0.432 - 4TET C79 147 1.634 3.484 -0.342 - 4TET C80 148 1.559 3.471 -0.455 - 4TET C81 149 1.423 3.487 -0.444 - 4TET C82 150 1.361 3.527 -0.321 - 4TET C83 151 1.441 3.536 -0.205 - 4TET C84 152 1.579 3.505 -0.213 - 4TET C85 153 1.365 3.550 -0.078 - 4TET N4 154 1.377 3.692 -0.027 - 4TET C86 155 1.419 3.468 0.041 - 4TET C87 156 1.687 3.191 -0.457 - 4TET C88 157 1.620 3.095 -0.535 - 4TET H58 158 1.827 3.095 -0.806 - 4TET H59 159 1.922 3.272 -0.686 - 4TET H60 160 1.798 3.641 -0.222 - 4TET H61 161 2.192 3.685 -0.046 - 4TET H62 162 2.254 3.662 -0.211 - 4TET H63 163 2.180 3.525 -0.116 - 4TET H64 164 2.169 3.492 -0.358 - 4TET H65 165 2.052 3.320 -0.491 - 4TET H66 166 1.596 3.443 -0.554 - 4TET H67 167 1.364 3.467 -0.533 - 4TET H68 168 1.254 3.533 -0.306 - 4TET H69 169 1.639 3.500 -0.123 - 4TET H70 170 1.260 3.523 -0.093 - 4TET H71 171 1.455 3.709 0.036 - 4TET H72 172 1.334 3.472 0.110 - 4TET H73 173 1.512 3.497 0.091 - 4TET H74 174 1.431 3.363 0.013 - 4TET H75 175 1.659 3.218 -0.356 - 4TET H76 176 1.533 3.052 -0.488 - 5CAP C89 177 0.959 3.418 -0.293 - 5CAP O9 178 0.918 3.296 -0.223 - 5CAP H77 179 0.885 3.442 -0.371 - 5CAP H78 180 1.057 3.412 -0.342 - 5CAP H79 181 0.964 3.509 -0.232 - 6CAP C90 182 1.306 4.157 0.018 - 6CAP C91 183 1.260 4.038 -0.065 - 6CAP C92 184 1.292 4.072 -0.213 - 6CAP C93 185 1.110 4.021 -0.038 - 6CAP O10 186 1.328 3.922 -0.019 - 6CAP C94 187 1.297 3.797 -0.066 - 6CAP O11 188 1.217 3.770 -0.157 - 6CAP H80 189 1.411 4.170 -0.005 - 6CAP H81 190 1.301 4.134 0.125 - 6CAP H82 191 1.244 4.245 -0.001 - 6CAP H83 192 1.252 3.995 -0.279 - 6CAP H84 193 1.398 4.073 -0.238 - 6CAP H85 194 1.256 4.166 -0.254 - 6CAP H86 195 1.102 3.989 0.066 - 6CAP H87 196 1.056 4.114 -0.046 - 6CAP H88 197 1.061 3.959 -0.113 - 4.33721 4.33721 4.33721 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98000.0 - 197 - 1TET C1 1 1.078 3.404 0.335 - 1TET O1 2 1.148 3.452 0.428 - 1TET C2 3 1.004 3.285 0.354 - 1TET C3 4 1.014 3.214 0.478 - 1TET C4 5 0.940 3.101 0.507 - 1TET C5 6 0.862 3.049 0.406 - 1TET C6 7 0.796 2.925 0.434 - 1TET C7 8 0.862 2.810 0.469 - 1TET C8 9 0.793 2.683 0.487 - 1TET C9 10 0.651 2.678 0.477 - 1TET O2 11 0.602 2.557 0.523 - 1TET C10 12 0.466 2.548 0.554 - 1TET C11 13 0.581 2.794 0.446 - 1TET C12 14 0.652 2.915 0.425 - 1TET C13 15 1.007 2.801 0.472 - 1TET C14 16 1.073 2.757 0.587 - 1TET C15 17 1.214 2.752 0.589 - 1TET C16 18 1.287 2.803 0.486 - 1TET C17 19 1.220 2.848 0.372 - 1TET C18 20 1.084 2.844 0.362 - 1TET C19 21 1.303 2.901 0.262 - 1TET N1 22 1.424 2.824 0.237 - 1TET C20 23 1.344 3.041 0.297 - 1TET C21 24 0.852 3.112 0.287 - 1TET C22 25 0.915 3.238 0.262 - 1TET H1 26 1.072 3.254 0.560 - 1TET H2 27 0.947 3.050 0.602 - 1TET H3 28 0.840 2.587 0.505 - 1TET H4 29 0.398 2.600 0.486 - 1TET H5 30 0.447 2.573 0.658 - 1TET H6 31 0.439 2.442 0.545 - 1TET H7 32 0.473 2.794 0.430 - 1TET H8 33 0.599 3.003 0.390 - 1TET H9 34 1.022 2.719 0.675 - 1TET H10 35 1.255 2.699 0.676 - 1TET H11 36 1.395 2.812 0.490 - 1TET H12 37 1.039 2.888 0.275 - 1TET H13 38 1.236 2.892 0.176 - 1TET H14 39 1.500 2.824 0.304 - 1TET H15 40 1.253 3.098 0.315 - 1TET H16 41 1.405 3.084 0.217 - 1TET H17 42 1.397 3.049 0.393 - 1TET H18 43 0.791 3.067 0.209 - 1TET H19 44 0.899 3.299 0.173 - 2TET C23 45 1.459 2.755 0.118 - 2TET O3 46 1.376 2.733 0.033 - 2TET C24 47 1.598 2.704 0.100 - 2TET C25 48 1.628 2.610 -0.004 - 2TET C26 49 1.755 2.562 -0.019 - 2TET C27 50 1.858 2.609 0.062 - 2TET C28 51 1.997 2.548 0.041 - 2TET C29 52 2.119 2.621 0.042 - 2TET C30 53 2.244 2.555 0.043 - 2TET C31 54 2.248 2.416 0.038 - 2TET O4 55 2.371 2.357 0.013 - 2TET C32 56 2.374 2.216 0.042 - 2TET C33 57 2.128 2.338 0.041 - 2TET C34 58 2.008 2.409 0.039 - 2TET C35 59 2.125 2.764 0.011 - 2TET C36 60 2.206 2.852 0.088 - 2TET C37 61 2.224 2.989 0.051 - 2TET C38 62 2.153 3.033 -0.062 - 2TET C39 63 2.064 2.949 -0.134 - 2TET C40 64 2.052 2.816 -0.092 - 2TET C41 65 1.993 3.007 -0.259 - 2TET N2 66 1.883 2.914 -0.300 - 2TET C42 67 2.088 3.026 -0.381 - 2TET C43 68 1.835 2.702 0.166 - 2TET C44 69 1.704 2.746 0.185 - 2TET H20 70 1.545 2.568 -0.060 - 2TET H21 71 1.777 2.486 -0.094 - 2TET H22 72 2.339 2.608 0.041 - 2TET H23 73 2.476 2.180 0.054 - 2TET H24 74 2.331 2.155 -0.037 - 2TET H25 75 2.326 2.195 0.140 - 2TET H26 76 2.119 2.232 0.024 - 2TET H27 77 1.915 2.354 0.029 - 2TET H28 78 2.262 2.825 0.176 - 2TET H29 79 2.287 3.047 0.118 - 2TET H30 80 2.156 3.135 -0.099 - 2TET H31 81 1.993 2.748 -0.155 - 2TET H32 82 1.950 3.101 -0.224 - 2TET H33 83 1.904 2.840 -0.367 - 2TET H34 84 2.039 3.087 -0.456 - 2TET H35 85 2.123 2.931 -0.423 - 2TET H36 86 2.178 3.082 -0.353 - 2TET H37 87 1.922 2.735 0.222 - 2TET H38 88 1.687 2.818 0.265 - 3TET C45 89 1.750 2.917 -0.255 - 3TET O5 90 1.728 2.998 -0.171 - 3TET C46 91 1.643 2.818 -0.298 - 3TET C47 92 1.517 2.810 -0.234 - 3TET C48 93 1.429 2.705 -0.276 - 3TET C49 94 1.468 2.605 -0.371 - 3TET C50 95 1.372 2.499 -0.412 - 3TET C51 96 1.345 2.464 -0.543 - 3TET C52 97 1.260 2.362 -0.577 - 3TET C53 98 1.195 2.292 -0.474 - 3TET O6 99 1.110 2.186 -0.521 - 3TET C54 100 1.014 2.132 -0.429 - 3TET C55 101 1.229 2.325 -0.340 - 3TET C56 102 1.315 2.424 -0.308 - 3TET C57 103 1.420 2.524 -0.661 - 3TET C58 104 1.481 2.439 -0.754 - 3TET C59 105 1.553 2.490 -0.864 - 3TET C60 106 1.548 2.631 -0.888 - 3TET C61 107 1.464 2.712 -0.807 - 3TET C62 108 1.407 2.657 -0.690 - 3TET C63 109 1.459 2.857 -0.837 - 3TET N3 110 1.517 2.946 -0.735 - 3TET C64 111 1.311 2.892 -0.845 - 3TET C65 112 1.592 2.626 -0.434 - 3TET C66 113 1.678 2.727 -0.398 - 3TET H39 114 1.494 2.882 -0.156 - 3TET H40 115 1.332 2.701 -0.228 - 3TET H41 116 1.234 2.341 -0.680 - 3TET H42 117 0.945 2.210 -0.398 - 3TET H43 118 1.063 2.089 -0.341 - 3TET H44 119 0.964 2.052 -0.485 - 3TET H45 120 1.174 2.278 -0.259 - 3TET H46 121 1.351 2.450 -0.209 - 3TET H47 122 1.488 2.336 -0.717 - 3TET H48 123 1.614 2.423 -0.923 - 3TET H49 124 1.602 2.676 -0.970 - 3TET H50 125 1.350 2.717 -0.620 - 3TET H51 126 1.495 2.882 -0.937 - 3TET H52 127 1.464 2.964 -0.650 - 3TET H53 128 1.299 2.999 -0.869 - 3TET H54 129 1.257 2.879 -0.751 - 3TET H55 130 1.271 2.832 -0.927 - 3TET H56 131 1.625 2.556 -0.510 - 3TET H57 132 1.769 2.731 -0.457 - 4TET C67 133 1.640 3.009 -0.748 - 4TET O7 134 1.698 2.985 -0.855 - 4TET C68 135 1.695 3.104 -0.647 - 4TET C69 136 1.812 3.183 -0.671 - 4TET C70 137 1.854 3.272 -0.575 - 4TET C71 138 1.786 3.289 -0.458 - 4TET C72 139 1.820 3.399 -0.363 - 4TET C73 140 1.728 3.498 -0.318 - 4TET C74 141 1.769 3.584 -0.219 - 4TET C75 142 1.898 3.586 -0.166 - 4TET O8 143 1.919 3.683 -0.070 - 4TET C76 144 2.014 3.651 0.036 - 4TET C77 145 1.995 3.502 -0.217 - 4TET C78 146 1.953 3.397 -0.309 - 4TET C79 147 1.594 3.515 -0.384 - 4TET C80 148 1.574 3.502 -0.524 - 4TET C81 149 1.445 3.538 -0.578 - 4TET C82 150 1.336 3.571 -0.492 - 4TET C83 151 1.354 3.575 -0.354 - 4TET C84 152 1.489 3.554 -0.309 - 4TET C85 153 1.242 3.610 -0.264 - 4TET N4 154 1.271 3.735 -0.206 - 4TET C86 155 1.222 3.505 -0.158 - 4TET C87 156 1.686 3.198 -0.433 - 4TET C88 157 1.629 3.113 -0.525 - 4TET H58 158 1.871 3.165 -0.760 - 4TET H59 159 1.944 3.332 -0.591 - 4TET H60 160 1.697 3.658 -0.187 - 4TET H61 161 2.115 3.657 -0.006 - 4TET H62 162 2.006 3.554 0.088 - 4TET H63 163 2.008 3.724 0.117 - 4TET H64 164 2.100 3.506 -0.193 - 4TET H65 165 2.022 3.319 -0.337 - 4TET H66 166 1.645 3.461 -0.594 - 4TET H67 167 1.422 3.532 -0.684 - 4TET H68 168 1.233 3.579 -0.528 - 4TET H69 169 1.515 3.571 -0.205 - 4TET H70 170 1.150 3.610 -0.325 - 4TET H71 171 1.316 3.735 -0.114 - 4TET H72 172 1.293 3.517 -0.075 - 4TET H73 173 1.242 3.406 -0.200 - 4TET H74 174 1.120 3.513 -0.121 - 4TET H75 175 1.639 3.216 -0.337 - 4TET H76 176 1.540 3.059 -0.493 - 5CAP C89 177 1.144 3.587 0.187 - 5CAP O9 178 1.083 3.458 0.202 - 5CAP H77 179 1.075 3.651 0.243 - 5CAP H78 180 1.148 3.616 0.082 - 5CAP H79 181 1.247 3.596 0.224 - 6CAP C90 182 1.295 4.166 -0.039 - 6CAP C91 183 1.205 4.090 -0.142 - 6CAP C92 184 1.222 4.163 -0.283 - 6CAP C93 185 1.062 4.110 -0.092 - 6CAP O10 186 1.259 3.959 -0.148 - 6CAP C94 187 1.210 3.859 -0.229 - 6CAP O11 188 1.122 3.875 -0.311 - 6CAP H80 189 1.281 4.127 0.063 - 6CAP H81 190 1.271 4.273 -0.040 - 6CAP H82 191 1.400 4.152 -0.065 - 6CAP H83 192 1.145 4.126 -0.349 - 6CAP H84 193 1.319 4.136 -0.326 - 6CAP H85 194 1.211 4.269 -0.258 - 6CAP H86 195 1.037 4.047 -0.005 - 6CAP H87 196 1.059 4.207 -0.043 - 6CAP H88 197 0.990 4.103 -0.174 - 4.32535 4.32535 4.32535 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108000.0 - 197 - 1TET C1 1 2.065 3.675 1.011 - 1TET O1 2 2.021 3.788 0.993 - 1TET C2 3 1.971 3.564 1.015 - 1TET C3 4 1.830 3.591 1.016 - 1TET C4 5 1.738 3.487 1.010 - 1TET C5 6 1.785 3.354 1.001 - 1TET C6 7 1.681 3.250 0.991 - 1TET C7 8 1.695 3.135 0.904 - 1TET C8 9 1.604 3.028 0.918 - 1TET C9 10 1.497 3.030 1.012 - 1TET O2 11 1.411 2.925 1.038 - 1TET C10 12 1.407 2.812 0.947 - 1TET C11 13 1.487 3.138 1.099 - 1TET C12 14 1.571 3.253 1.086 - 1TET C13 15 1.808 3.121 0.803 - 1TET C14 16 1.828 3.220 0.709 - 1TET C15 17 1.914 3.205 0.602 - 1TET C16 18 1.985 3.085 0.589 - 1TET C17 19 1.976 2.987 0.684 - 1TET C18 20 1.880 3.002 0.790 - 1TET C19 21 2.050 2.852 0.663 - 1TET N1 22 1.968 2.762 0.585 - 1TET C20 23 2.089 2.783 0.794 - 1TET C21 24 1.919 3.325 1.000 - 1TET C22 25 2.015 3.429 1.006 - 1TET H1 26 1.789 3.692 1.009 - 1TET H2 27 1.630 3.493 1.011 - 1TET H3 28 1.611 2.945 0.849 - 1TET H4 29 1.314 2.756 0.964 - 1TET H5 30 1.490 2.743 0.965 - 1TET H6 31 1.413 2.845 0.843 - 1TET H7 32 1.410 3.139 1.176 - 1TET H8 33 1.552 3.341 1.147 - 1TET H9 34 1.767 3.309 0.709 - 1TET H10 35 1.930 3.283 0.527 - 1TET H11 36 2.053 3.078 0.504 - 1TET H12 37 1.854 2.917 0.853 - 1TET H13 38 2.143 2.869 0.610 - 1TET H14 39 1.869 2.765 0.609 - 1TET H15 40 2.143 2.850 0.861 - 1TET H16 41 2.160 2.704 0.767 - 1TET H17 42 2.004 2.740 0.847 - 1TET H18 43 1.964 3.225 1.000 - 1TET H19 44 2.121 3.406 1.004 - 2TET C23 45 2.020 2.656 0.500 - 2TET O3 46 2.142 2.637 0.494 - 2TET C24 47 1.924 2.569 0.431 - 2TET C25 48 1.961 2.435 0.413 - 2TET C26 49 1.878 2.349 0.339 - 2TET C27 50 1.757 2.397 0.281 - 2TET C28 51 1.675 2.306 0.208 - 2TET C29 52 1.639 2.324 0.071 - 2TET C30 53 1.550 2.236 0.009 - 2TET C31 54 1.500 2.120 0.074 - 2TET O4 55 1.423 2.046 -0.003 - 2TET C32 56 1.386 1.918 0.054 - 2TET C33 57 1.540 2.097 0.211 - 2TET C34 58 1.630 2.187 0.273 - 2TET C35 59 1.683 2.442 0.002 - 2TET C36 60 1.812 2.477 -0.034 - 2TET C37 61 1.846 2.590 -0.105 - 2TET C38 62 1.745 2.680 -0.136 - 2TET C39 63 1.611 2.651 -0.100 - 2TET C40 64 1.584 2.532 -0.037 - 2TET C41 65 1.501 2.748 -0.147 - 2TET N2 66 1.490 2.759 -0.290 - 2TET C42 67 1.521 2.890 -0.093 - 2TET C43 68 1.721 2.530 0.296 - 2TET C44 69 1.804 2.613 0.374 - 2TET H20 70 2.050 2.394 0.462 - 2TET H21 71 1.897 2.243 0.318 - 2TET H22 72 1.528 2.259 -0.095 - 2TET H23 73 1.470 1.869 0.104 - 2TET H24 74 1.344 1.853 -0.023 - 2TET H25 75 1.310 1.928 0.132 - 2TET H26 76 1.497 2.011 0.261 - 2TET H27 77 1.662 2.174 0.374 - 2TET H28 78 1.889 2.402 -0.015 - 2TET H29 79 1.949 2.611 -0.134 - 2TET H30 80 1.761 2.764 -0.202 - 2TET H31 81 1.479 2.506 -0.021 - 2TET H32 82 1.407 2.706 -0.109 - 2TET H33 83 1.571 2.772 -0.351 - 2TET H34 84 1.432 2.950 -0.109 - 2TET H35 85 1.610 2.940 -0.131 - 2TET H36 86 1.537 2.891 0.015 - 2TET H37 87 1.624 2.563 0.258 - 2TET H38 88 1.768 2.714 0.394 - 3TET C45 89 1.369 2.769 -0.357 - 3TET O5 90 1.262 2.776 -0.296 - 3TET C46 91 1.370 2.786 -0.501 - 3TET C47 92 1.490 2.776 -0.575 - 3TET C48 93 1.489 2.793 -0.716 - 3TET C49 94 1.370 2.816 -0.783 - 3TET C50 95 1.362 2.807 -0.930 - 3TET C51 96 1.457 2.870 -1.022 - 3TET C52 97 1.436 2.846 -1.155 - 3TET C53 98 1.317 2.788 -1.207 - 3TET O6 99 1.285 2.781 -1.340 - 3TET C54 100 1.389 2.782 -1.442 - 3TET C55 101 1.237 2.715 -1.123 - 3TET C56 102 1.260 2.733 -0.986 - 3TET C57 103 1.571 2.954 -0.979 - 3TET C58 104 1.700 2.928 -1.017 - 3TET C59 105 1.801 3.023 -0.982 - 3TET C60 106 1.771 3.135 -0.902 - 3TET C61 107 1.646 3.158 -0.861 - 3TET C62 108 1.546 3.072 -0.907 - 3TET C63 109 1.615 3.282 -0.765 - 3TET N3 110 1.486 3.249 -0.700 - 3TET C64 111 1.599 3.401 -0.855 - 3TET C65 112 1.253 2.839 -0.705 - 3TET C66 113 1.255 2.827 -0.564 - 3TET H39 114 1.583 2.759 -0.523 - 3TET H40 115 1.582 2.791 -0.773 - 3TET H41 116 1.516 2.876 -1.221 - 3TET H42 117 1.406 2.887 -1.469 - 3TET H43 118 1.358 2.728 -1.532 - 3TET H44 119 1.487 2.744 -1.412 - 3TET H45 120 1.156 2.665 -1.172 - 3TET H46 121 1.189 2.681 -0.923 - 3TET H47 122 1.722 2.842 -1.079 - 3TET H48 123 1.902 3.004 -1.015 - 3TET H49 124 1.848 3.204 -0.867 - 3TET H50 125 1.441 3.070 -0.881 - 3TET H51 126 1.697 3.307 -0.697 - 3TET H52 127 1.407 3.309 -0.723 - 3TET H53 128 1.699 3.447 -0.867 - 3TET H54 129 1.536 3.479 -0.812 - 3TET H55 130 1.552 3.372 -0.950 - 3TET H56 131 1.162 2.874 -0.755 - 3TET H57 132 1.160 2.837 -0.511 - 4TET C67 133 1.476 3.178 -0.586 - 4TET O7 134 1.577 3.135 -0.528 - 4TET C68 135 1.341 3.160 -0.526 - 4TET C69 136 1.326 3.123 -0.389 - 4TET C70 137 1.201 3.100 -0.339 - 4TET C71 138 1.084 3.125 -0.416 - 4TET C72 139 0.955 3.126 -0.345 - 4TET C73 140 0.857 3.231 -0.347 - 4TET C74 141 0.743 3.210 -0.264 - 4TET C75 142 0.718 3.095 -0.185 - 4TET O8 143 0.602 3.089 -0.114 - 4TET C76 144 0.568 2.965 -0.050 - 4TET C77 145 0.814 2.997 -0.190 - 4TET C78 146 0.930 3.010 -0.268 - 4TET C79 147 0.864 3.354 -0.425 - 4TET C80 148 0.756 3.400 -0.500 - 4TET C81 149 0.762 3.513 -0.580 - 4TET C82 150 0.877 3.586 -0.582 - 4TET C83 151 0.989 3.556 -0.502 - 4TET C84 152 0.982 3.435 -0.426 - 4TET C85 153 1.119 3.641 -0.513 - 4TET N4 154 1.225 3.561 -0.572 - 4TET C86 155 1.157 3.690 -0.379 - 4TET C87 156 1.099 3.164 -0.549 - 4TET C88 157 1.225 3.172 -0.606 - 4TET H58 158 1.412 3.112 -0.324 - 4TET H59 159 1.192 3.072 -0.234 - 4TET H60 160 0.659 3.279 -0.259 - 4TET H61 161 0.569 2.895 -0.133 - 4TET H62 162 0.469 2.978 -0.005 - 4TET H63 163 0.641 2.932 0.024 - 4TET H64 164 0.801 2.909 -0.127 - 4TET H65 165 1.005 2.933 -0.252 - 4TET H66 166 0.661 3.347 -0.509 - 4TET H67 167 0.676 3.552 -0.634 - 4TET H68 168 0.877 3.671 -0.648 - 4TET H69 169 1.073 3.412 -0.371 - 4TET H70 170 1.112 3.725 -0.584 - 4TET H71 171 1.260 3.479 -0.521 - 4TET H72 172 1.084 3.761 -0.339 - 4TET H73 173 1.245 3.755 -0.388 - 4TET H74 174 1.169 3.604 -0.313 - 4TET H75 175 1.011 3.195 -0.604 - 4TET H76 176 1.243 3.206 -0.708 - 5CAP C89 177 2.281 3.757 1.063 - 5CAP O9 178 2.196 3.647 1.036 - 5CAP H77 179 2.264 3.797 1.164 - 5CAP H78 180 2.257 3.838 0.992 - 5CAP H79 181 2.387 3.727 1.055 - 6CAP C90 182 1.243 3.563 -1.010 - 6CAP C91 183 1.123 3.584 -0.922 - 6CAP C92 184 1.026 3.465 -0.916 - 6CAP C93 185 1.038 3.701 -0.974 - 6CAP O10 186 1.162 3.633 -0.796 - 6CAP C94 187 1.228 3.538 -0.708 - 6CAP O11 188 1.295 3.443 -0.738 - 6CAP H80 189 1.288 3.465 -0.992 - 6CAP H81 190 1.320 3.639 -0.997 - 6CAP H82 191 1.210 3.559 -1.114 - 6CAP H83 192 0.984 3.447 -1.015 - 6CAP H84 193 0.947 3.478 -0.841 - 6CAP H85 194 1.091 3.381 -0.888 - 6CAP H86 195 0.959 3.717 -0.901 - 6CAP H87 196 1.097 3.793 -0.985 - 6CAP H88 197 0.994 3.672 -1.070 - 4.34208 4.34208 4.34208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110000.0 - 197 - 1TET C1 1 0.903 3.288 0.017 - 1TET O1 2 0.957 3.372 -0.050 - 1TET C2 3 0.962 3.243 0.147 - 1TET C3 4 1.076 3.304 0.201 - 1TET C4 5 1.130 3.260 0.318 - 1TET C5 6 1.074 3.158 0.396 - 1TET C6 7 1.135 3.121 0.524 - 1TET C7 8 1.274 3.095 0.547 - 1TET C8 9 1.311 3.056 0.672 - 1TET C9 10 1.228 3.031 0.783 - 1TET O2 11 1.278 2.971 0.897 - 1TET C10 12 1.190 2.968 1.017 - 1TET C11 13 1.089 3.048 0.756 - 1TET C12 14 1.044 3.094 0.630 - 1TET C13 15 1.371 3.108 0.440 - 1TET C14 16 1.490 3.174 0.464 - 1TET C15 17 1.592 3.174 0.367 - 1TET C16 18 1.571 3.115 0.246 - 1TET C17 19 1.455 3.049 0.216 - 1TET C18 20 1.353 3.044 0.317 - 1TET C19 21 1.420 2.980 0.084 - 1TET N1 22 1.527 2.880 0.062 - 1TET C20 23 1.414 3.080 -0.030 - 1TET C21 24 0.964 3.095 0.342 - 1TET C22 25 0.903 3.139 0.223 - 1TET H1 26 1.123 3.384 0.143 - 1TET H2 27 1.219 3.307 0.358 - 1TET H3 28 1.416 3.031 0.688 - 1TET H4 29 1.171 3.072 1.047 - 1TET H5 30 1.246 2.914 1.094 - 1TET H6 31 1.093 2.920 0.997 - 1TET H7 32 1.005 3.028 0.821 - 1TET H8 33 0.938 3.107 0.613 - 1TET H9 34 1.517 3.222 0.558 - 1TET H10 35 1.687 3.217 0.394 - 1TET H11 36 1.652 3.109 0.173 - 1TET H12 37 1.262 2.990 0.297 - 1TET H13 38 1.327 2.926 0.099 - 1TET H14 39 1.610 2.896 0.118 - 1TET H15 40 1.390 3.033 -0.126 - 1TET H16 41 1.513 3.125 -0.036 - 1TET H17 42 1.340 3.160 -0.009 - 1TET H18 43 0.919 3.010 0.394 - 1TET H19 44 0.820 3.079 0.184 - 2TET C23 45 1.517 2.767 -0.009 - 2TET O3 46 1.423 2.752 -0.088 - 2TET C24 47 1.623 2.666 0.003 - 2TET C25 48 1.622 2.560 -0.090 - 2TET C26 49 1.717 2.458 -0.078 - 2TET C27 50 1.804 2.452 0.035 - 2TET C28 51 1.899 2.338 0.050 - 2TET C29 52 2.034 2.350 0.093 - 2TET C30 53 2.114 2.232 0.105 - 2TET C31 54 2.055 2.101 0.085 - 2TET O4 55 2.120 1.978 0.086 - 2TET C32 56 2.266 1.984 0.100 - 2TET C33 57 1.921 2.096 0.046 - 2TET C34 58 1.846 2.211 0.025 - 2TET C35 59 2.102 2.481 0.100 - 2TET C36 60 2.159 2.517 0.219 - 2TET C37 61 2.221 2.638 0.242 - 2TET C38 62 2.217 2.734 0.139 - 2TET C39 63 2.161 2.707 0.016 - 2TET C40 64 2.092 2.585 -0.002 - 2TET C41 65 2.154 2.822 -0.092 - 2TET N2 66 2.050 2.795 -0.191 - 2TET C42 67 2.288 2.824 -0.163 - 2TET C43 68 1.794 2.550 0.132 - 2TET C44 69 1.720 2.666 0.113 - 2TET H20 70 1.563 2.571 -0.180 - 2TET H21 71 1.738 2.397 -0.165 - 2TET H22 72 2.219 2.236 0.133 - 2TET H23 73 2.312 2.051 0.026 - 2TET H24 74 2.305 1.882 0.086 - 2TET H25 75 2.295 2.015 0.199 - 2TET H26 76 1.886 1.994 0.029 - 2TET H27 77 1.741 2.202 -0.004 - 2TET H28 78 2.166 2.443 0.299 - 2TET H29 79 2.263 2.674 0.334 - 2TET H30 80 2.261 2.832 0.153 - 2TET H31 81 2.045 2.550 -0.094 - 2TET H32 82 2.135 2.914 -0.037 - 2TET H33 83 2.074 2.731 -0.266 - 2TET H34 84 2.287 2.913 -0.227 - 2TET H35 85 2.295 2.732 -0.222 - 2TET H36 86 2.376 2.825 -0.099 - 2TET H37 87 1.854 2.533 0.221 - 2TET H38 88 1.715 2.738 0.193 - 3TET C45 89 1.933 2.874 -0.199 - 3TET O5 90 1.921 2.971 -0.128 - 3TET C46 91 1.824 2.836 -0.290 - 3TET C47 92 1.706 2.913 -0.286 - 3TET C48 93 1.593 2.864 -0.350 - 3TET C49 94 1.600 2.746 -0.427 - 3TET C50 95 1.485 2.695 -0.500 - 3TET C51 96 1.483 2.681 -0.638 - 3TET C52 97 1.372 2.638 -0.706 - 3TET C53 98 1.261 2.600 -0.632 - 3TET O6 99 1.161 2.551 -0.711 - 3TET C54 100 1.033 2.542 -0.648 - 3TET C55 101 1.255 2.609 -0.493 - 3TET C56 102 1.365 2.664 -0.425 - 3TET C57 103 1.601 2.719 -0.724 - 3TET C58 104 1.669 2.626 -0.803 - 3TET C59 105 1.780 2.660 -0.874 - 3TET C60 106 1.834 2.787 -0.860 - 3TET C61 107 1.764 2.886 -0.786 - 3TET C62 108 1.645 2.853 -0.727 - 3TET C63 109 1.821 3.024 -0.780 - 3TET N3 110 1.768 3.093 -0.664 - 3TET C64 111 1.808 3.101 -0.920 - 3TET C65 112 1.720 2.674 -0.429 - 3TET C66 113 1.832 2.717 -0.360 - 3TET H39 114 1.705 3.008 -0.234 - 3TET H40 115 1.498 2.916 -0.331 - 3TET H41 116 1.368 2.639 -0.814 - 3TET H42 117 1.035 2.449 -0.590 - 3TET H43 118 0.954 2.531 -0.723 - 3TET H44 119 1.008 2.623 -0.581 - 3TET H45 120 1.169 2.580 -0.433 - 3TET H46 121 1.355 2.667 -0.317 - 3TET H47 122 1.624 2.526 -0.804 - 3TET H48 123 1.826 2.586 -0.939 - 3TET H49 124 1.929 2.804 -0.908 - 3TET H50 125 1.594 2.932 -0.670 - 3TET H51 126 1.928 3.013 -0.761 - 3TET H52 127 1.671 3.072 -0.638 - 3TET H53 128 1.703 3.100 -0.950 - 3TET H54 129 1.858 3.039 -0.994 - 3TET H55 130 1.846 3.203 -0.926 - 3TET H56 131 1.730 2.585 -0.489 - 3TET H57 132 1.916 2.649 -0.359 - 4TET C67 133 1.810 3.219 -0.628 - 4TET O7 134 1.909 3.262 -0.678 - 4TET C68 135 1.749 3.279 -0.513 - 4TET C69 136 1.803 3.396 -0.451 - 4TET C70 137 1.750 3.450 -0.332 - 4TET C71 138 1.640 3.394 -0.270 - 4TET C72 139 1.576 3.448 -0.156 - 4TET C73 140 1.445 3.487 -0.157 - 4TET C74 141 1.376 3.515 -0.042 - 4TET C75 142 1.438 3.508 0.087 - 4TET O8 143 1.361 3.547 0.194 - 4TET C76 144 1.405 3.502 0.319 - 4TET C77 145 1.573 3.464 0.085 - 4TET C78 146 1.632 3.427 -0.035 - 4TET C79 147 1.368 3.504 -0.287 - 4TET C80 148 1.426 3.558 -0.396 - 4TET C81 149 1.354 3.578 -0.512 - 4TET C82 150 1.220 3.548 -0.509 - 4TET C83 151 1.160 3.487 -0.400 - 4TET C84 152 1.235 3.458 -0.293 - 4TET C85 153 1.018 3.437 -0.412 - 4TET N4 154 0.938 3.499 -0.305 - 4TET C86 155 1.010 3.285 -0.395 - 4TET C87 156 1.587 3.283 -0.327 - 4TET C88 157 1.636 3.226 -0.444 - 4TET H58 158 1.885 3.444 -0.505 - 4TET H59 159 1.791 3.545 -0.299 - 4TET H60 160 1.273 3.546 -0.054 - 4TET H61 161 1.330 3.511 0.398 - 4TET H62 162 1.478 3.577 0.353 - 4TET H63 163 1.454 3.404 0.320 - 4TET H64 164 1.619 3.456 0.183 - 4TET H65 165 1.730 3.379 -0.021 - 4TET H66 166 1.530 3.587 -0.385 - 4TET H67 167 1.398 3.622 -0.601 - 4TET H68 168 1.157 3.569 -0.595 - 4TET H69 169 1.190 3.403 -0.211 - 4TET H70 170 0.982 3.476 -0.508 - 4TET H71 171 0.938 3.463 -0.210 - 4TET H72 172 0.908 3.250 -0.380 - 4TET H73 173 1.074 3.239 -0.319 - 4TET H74 174 1.043 3.231 -0.484 - 4TET H75 175 1.499 3.232 -0.289 - 4TET H76 176 1.578 3.145 -0.487 - 5CAP C89 177 0.719 3.303 -0.114 - 5CAP O9 178 0.788 3.233 -0.016 - 5CAP H77 179 0.760 3.297 -0.216 - 5CAP H78 180 0.712 3.408 -0.086 - 5CAP H79 181 0.617 3.269 -0.130 - 6CAP C90 182 0.608 3.742 -0.108 - 6CAP C91 183 0.681 3.751 -0.245 - 6CAP C92 184 0.747 3.891 -0.244 - 6CAP C93 185 0.584 3.736 -0.365 - 6CAP O10 186 0.761 3.631 -0.231 - 6CAP C94 187 0.857 3.615 -0.325 - 6CAP O11 188 0.873 3.683 -0.429 - 6CAP H80 189 0.556 3.646 -0.106 - 6CAP H81 190 0.533 3.822 -0.101 - 6CAP H82 191 0.681 3.742 -0.027 - 6CAP H83 192 0.826 3.898 -0.170 - 6CAP H84 193 0.675 3.972 -0.231 - 6CAP H85 194 0.790 3.896 -0.345 - 6CAP H86 195 0.523 3.827 -0.366 - 6CAP H87 196 0.628 3.737 -0.465 - 6CAP H88 197 0.525 3.646 -0.346 - 4.33740 4.33740 4.33740 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124000.0 - 197 - 1TET C1 1 0.702 3.284 0.227 - 1TET O1 2 0.728 3.364 0.315 - 1TET C2 3 0.727 3.140 0.262 - 1TET C3 4 0.703 3.038 0.170 - 1TET C4 5 0.736 2.906 0.200 - 1TET C5 6 0.797 2.874 0.325 - 1TET C6 7 0.838 2.740 0.365 - 1TET C7 8 0.974 2.713 0.403 - 1TET C8 9 1.021 2.581 0.434 - 1TET C9 10 0.935 2.473 0.434 - 1TET O2 11 0.975 2.346 0.457 - 1TET C10 12 1.113 2.316 0.490 - 1TET C11 13 0.802 2.495 0.395 - 1TET C12 14 0.755 2.628 0.367 - 1TET C13 15 1.080 2.820 0.412 - 1TET C14 16 1.133 2.851 0.537 - 1TET C15 17 1.247 2.929 0.547 - 1TET C16 18 1.304 2.989 0.435 - 1TET C17 19 1.251 2.964 0.305 - 1TET C18 20 1.139 2.880 0.295 - 1TET C19 21 1.310 3.028 0.179 - 1TET N1 22 1.442 2.968 0.162 - 1TET C20 23 1.323 3.175 0.194 - 1TET C21 24 0.812 2.976 0.420 - 1TET C22 25 0.780 3.107 0.389 - 1TET H1 26 0.658 3.059 0.074 - 1TET H2 27 0.717 2.830 0.125 - 1TET H3 28 1.125 2.568 0.462 - 1TET H4 29 1.158 2.383 0.563 - 1TET H5 30 1.168 2.325 0.395 - 1TET H6 31 1.121 2.212 0.523 - 1TET H7 32 0.736 2.410 0.393 - 1TET H8 33 0.652 2.650 0.344 - 1TET H9 34 1.088 2.821 0.632 - 1TET H10 35 1.285 2.952 0.647 - 1TET H11 36 1.403 3.032 0.450 - 1TET H12 37 1.097 2.850 0.199 - 1TET H13 38 1.241 3.006 0.097 - 1TET H14 39 1.512 2.984 0.233 - 1TET H15 40 1.227 3.218 0.222 - 1TET H16 41 1.366 3.222 0.105 - 1TET H17 42 1.398 3.188 0.273 - 1TET H18 43 0.857 2.960 0.517 - 1TET H19 44 0.792 3.183 0.466 - 2TET C23 45 1.476 2.887 0.055 - 2TET O3 46 1.383 2.852 -0.021 - 2TET C24 47 1.612 2.841 0.039 - 2TET C25 48 1.643 2.713 -0.004 - 2TET C26 49 1.774 2.669 -0.009 - 2TET C27 50 1.882 2.756 0.029 - 2TET C28 51 2.025 2.703 0.033 - 2TET C29 52 2.141 2.781 0.014 - 2TET C30 53 2.274 2.730 0.017 - 2TET C31 54 2.293 2.593 0.035 - 2TET O4 55 2.418 2.536 0.043 - 2TET C32 56 2.495 2.565 -0.072 - 2TET C33 57 2.178 2.518 0.066 - 2TET C34 58 2.049 2.576 0.070 - 2TET C35 59 2.130 2.920 -0.036 - 2TET C36 60 2.194 3.026 0.028 - 2TET C37 61 2.195 3.157 -0.032 - 2TET C38 62 2.121 3.177 -0.147 - 2TET C39 63 2.043 3.075 -0.205 - 2TET C40 64 2.057 2.950 -0.152 - 2TET C41 65 1.964 3.105 -0.334 - 2TET N2 66 1.839 3.032 -0.325 - 2TET C42 67 2.049 3.057 -0.458 - 2TET C43 68 1.847 2.880 0.076 - 2TET C44 69 1.714 2.924 0.079 - 2TET H20 70 1.562 2.645 -0.025 - 2TET H21 71 1.787 2.570 -0.048 - 2TET H22 72 2.360 2.794 0.004 - 2TET H23 73 2.564 2.481 -0.087 - 2TET H24 74 2.544 2.662 -0.063 - 2TET H25 75 2.437 2.570 -0.164 - 2TET H26 76 2.181 2.415 0.097 - 2TET H27 77 1.969 2.512 0.106 - 2TET H28 78 2.238 3.003 0.123 - 2TET H29 79 2.241 3.242 0.016 - 2TET H30 80 2.112 3.278 -0.187 - 2TET H31 81 2.003 2.870 -0.203 - 2TET H32 82 1.936 3.208 -0.353 - 2TET H33 83 1.830 2.950 -0.266 - 2TET H34 84 2.144 3.110 -0.463 - 2TET H35 85 2.001 3.083 -0.552 - 2TET H36 86 2.071 2.950 -0.449 - 2TET H37 87 1.924 2.945 0.117 - 2TET H38 88 1.696 3.024 0.118 - 3TET C45 89 1.734 3.040 -0.413 - 3TET O5 90 1.736 3.126 -0.501 - 3TET C46 91 1.624 2.940 -0.402 - 3TET C47 92 1.620 2.833 -0.304 - 3TET C48 93 1.513 2.748 -0.310 - 3TET C49 94 1.407 2.749 -0.405 - 3TET C50 95 1.307 2.643 -0.408 - 3TET C51 96 1.169 2.661 -0.415 - 3TET C52 97 1.085 2.543 -0.425 - 3TET C53 98 1.137 2.415 -0.424 - 3TET O6 99 1.066 2.304 -0.428 - 3TET C54 100 0.945 2.301 -0.347 - 3TET C55 101 1.274 2.397 -0.421 - 3TET C56 102 1.357 2.511 -0.406 - 3TET C57 103 1.091 2.786 -0.410 - 3TET C58 104 0.992 2.815 -0.500 - 3TET C59 105 0.915 2.930 -0.486 - 3TET C60 106 0.939 3.028 -0.392 - 3TET C61 107 1.042 3.000 -0.300 - 3TET C62 108 1.118 2.883 -0.313 - 3TET C63 109 1.057 3.098 -0.183 - 3TET N3 110 1.199 3.125 -0.169 - 3TET C64 111 1.004 3.033 -0.056 - 3TET C65 112 1.404 2.857 -0.494 - 3TET C66 113 1.511 2.951 -0.486 - 3TET H39 114 1.693 2.825 -0.225 - 3TET H40 115 1.513 2.663 -0.241 - 3TET H41 116 0.977 2.556 -0.432 - 3TET H42 117 0.916 2.199 -0.320 - 3TET H43 118 0.864 2.352 -0.401 - 3TET H44 119 0.956 2.340 -0.246 - 3TET H45 120 1.322 2.300 -0.421 - 3TET H46 121 1.463 2.488 -0.410 - 3TET H47 122 0.978 2.746 -0.582 - 3TET H48 123 0.838 2.944 -0.561 - 3TET H49 124 0.875 3.115 -0.386 - 3TET H50 125 1.193 2.854 -0.240 - 3TET H51 126 0.991 3.182 -0.205 - 3TET H52 127 1.265 3.051 -0.144 - 3TET H53 128 1.056 2.939 -0.030 - 3TET H54 129 0.896 3.012 -0.061 - 3TET H55 130 1.014 3.102 0.027 - 3TET H56 131 1.314 2.867 -0.553 - 3TET H57 132 1.504 3.043 -0.544 - 4TET C67 133 1.249 3.249 -0.177 - 4TET O7 134 1.174 3.346 -0.193 - 4TET C68 135 1.397 3.276 -0.177 - 4TET C69 136 1.493 3.176 -0.155 - 4TET C70 137 1.627 3.208 -0.130 - 4TET C71 138 1.671 3.344 -0.138 - 4TET C72 139 1.808 3.375 -0.086 - 4TET C73 140 1.888 3.482 -0.143 - 4TET C74 141 2.007 3.513 -0.071 - 4TET C75 142 2.042 3.456 0.048 - 4TET O8 143 2.152 3.497 0.128 - 4TET C76 144 2.212 3.626 0.100 - 4TET C77 145 1.969 3.344 0.090 - 4TET C78 146 1.853 3.306 0.023 - 4TET C79 147 1.866 3.558 -0.270 - 4TET C80 148 1.895 3.692 -0.281 - 4TET C81 149 1.874 3.759 -0.401 - 4TET C82 150 1.825 3.691 -0.513 - 4TET C83 151 1.798 3.554 -0.503 - 4TET C84 152 1.814 3.493 -0.380 - 4TET C85 153 1.761 3.475 -0.627 - 4TET N4 154 1.650 3.382 -0.601 - 4TET C86 155 1.875 3.392 -0.687 - 4TET C87 156 1.578 3.437 -0.173 - 4TET C88 157 1.443 3.407 -0.196 - 4TET H58 158 1.464 3.071 -0.148 - 4TET H59 159 1.689 3.124 -0.101 - 4TET H60 160 2.076 3.590 -0.105 - 4TET H61 161 2.135 3.699 0.068 - 4TET H62 162 2.278 3.615 0.014 - 4TET H63 163 2.268 3.667 0.184 - 4TET H64 164 2.010 3.286 0.173 - 4TET H65 165 1.786 3.231 0.063 - 4TET H66 166 1.942 3.753 -0.206 - 4TET H67 167 1.895 3.865 -0.405 - 4TET H68 168 1.810 3.735 -0.611 - 4TET H69 169 1.793 3.387 -0.368 - 4TET H70 170 1.737 3.550 -0.703 - 4TET H71 171 1.668 3.288 -0.564 - 4TET H72 172 1.844 3.339 -0.777 - 4TET H73 173 1.909 3.316 -0.617 - 4TET H74 174 1.961 3.453 -0.715 - 4TET H75 175 1.609 3.538 -0.196 - 4TET H76 176 1.381 3.492 -0.220 - 5CAP C89 177 0.597 3.445 0.096 - 5CAP O9 178 0.634 3.308 0.123 - 5CAP H77 179 0.528 3.485 0.172 - 5CAP H78 180 0.556 3.452 -0.005 - 5CAP H79 181 0.683 3.512 0.102 - 6CAP C90 182 1.223 3.184 -0.595 - 6CAP C91 183 1.286 3.327 -0.625 - 6CAP C92 184 1.220 3.429 -0.531 - 6CAP C93 185 1.256 3.351 -0.772 - 6CAP O10 186 1.431 3.305 -0.604 - 6CAP C94 187 1.517 3.410 -0.622 - 6CAP O11 188 1.487 3.531 -0.642 - 6CAP H80 189 1.291 3.108 -0.635 - 6CAP H81 190 1.122 3.167 -0.632 - 6CAP H82 191 1.218 3.151 -0.491 - 6CAP H83 192 1.248 3.533 -0.547 - 6CAP H84 193 1.241 3.405 -0.426 - 6CAP H85 194 1.111 3.426 -0.548 - 6CAP H86 195 1.308 3.442 -0.805 - 6CAP H87 196 1.294 3.268 -0.832 - 6CAP H88 197 1.150 3.360 -0.797 - 4.34130 4.34130 4.34130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126000.0 - 197 - 1TET C1 1 1.245 2.678 0.969 - 1TET O1 2 1.170 2.731 1.050 - 1TET C2 3 1.245 2.741 0.833 - 1TET C3 4 1.331 2.698 0.730 - 1TET C4 5 1.347 2.763 0.610 - 1TET C5 6 1.264 2.877 0.582 - 1TET C6 7 1.265 2.953 0.455 - 1TET C7 8 1.261 2.891 0.328 - 1TET C8 9 1.286 2.974 0.217 - 1TET C9 10 1.302 3.113 0.226 - 1TET O2 11 1.324 3.170 0.106 - 1TET C10 12 1.361 3.310 0.105 - 1TET C11 13 1.295 3.172 0.351 - 1TET C12 14 1.279 3.091 0.466 - 1TET C13 15 1.241 2.748 0.300 - 1TET C14 16 1.148 2.678 0.375 - 1TET C15 17 1.127 2.544 0.363 - 1TET C16 18 1.200 2.470 0.267 - 1TET C17 19 1.301 2.532 0.192 - 1TET C18 20 1.319 2.672 0.205 - 1TET C19 21 1.389 2.449 0.099 - 1TET N1 22 1.527 2.497 0.092 - 1TET C20 23 1.339 2.450 -0.042 - 1TET C21 24 1.169 2.911 0.677 - 1TET C22 25 1.166 2.849 0.808 - 1TET H1 26 1.397 2.615 0.757 - 1TET H2 27 1.422 2.728 0.540 - 1TET H3 28 1.281 2.933 0.116 - 1TET H4 29 1.291 3.378 0.154 - 1TET H5 30 1.370 3.342 0.000 - 1TET H6 31 1.461 3.324 0.144 - 1TET H7 32 1.295 3.279 0.369 - 1TET H8 33 1.273 3.141 0.562 - 1TET H9 34 1.082 2.737 0.438 - 1TET H10 35 1.053 2.494 0.426 - 1TET H11 36 1.173 2.367 0.246 - 1TET H12 37 1.398 2.719 0.146 - 1TET H13 38 1.398 2.345 0.131 - 1TET H14 39 1.550 2.577 0.034 - 1TET H15 40 1.320 2.554 -0.071 - 1TET H16 41 1.245 2.394 -0.046 - 1TET H17 42 1.410 2.401 -0.109 - 1TET H18 43 1.095 2.988 0.657 - 1TET H19 44 1.098 2.880 0.886 - 2TET C23 45 1.630 2.461 0.177 - 2TET O3 46 1.609 2.399 0.281 - 2TET C24 47 1.758 2.510 0.144 - 2TET C25 48 1.792 2.568 0.020 - 2TET C26 49 1.918 2.610 -0.016 - 2TET C27 50 2.016 2.616 0.081 - 2TET C28 51 2.154 2.681 0.061 - 2TET C29 52 2.179 2.801 -0.014 - 2TET C30 53 2.310 2.841 -0.043 - 2TET C31 54 2.422 2.771 0.003 - 2TET O4 55 2.556 2.804 -0.018 - 2TET C32 56 2.593 2.940 -0.038 - 2TET C33 57 2.397 2.649 0.073 - 2TET C34 58 2.267 2.613 0.110 - 2TET C35 59 2.066 2.884 -0.064 - 2TET C36 60 2.059 2.921 -0.201 - 2TET C37 61 1.949 2.994 -0.254 - 2TET C38 62 1.839 3.020 -0.169 - 2TET C39 63 1.843 2.973 -0.036 - 2TET C40 64 1.955 2.909 0.017 - 2TET C41 65 1.710 2.977 0.048 - 2TET N2 66 1.583 2.973 -0.033 - 2TET C42 67 1.704 3.112 0.119 - 2TET C43 68 1.987 2.559 0.206 - 2TET C44 69 1.864 2.504 0.237 - 2TET H20 70 1.722 2.564 -0.062 - 2TET H21 71 1.935 2.646 -0.117 - 2TET H22 72 2.331 2.937 -0.091 - 2TET H23 73 2.551 3.002 0.042 - 2TET H24 74 2.555 2.987 -0.129 - 2TET H25 75 2.702 2.950 -0.038 - 2TET H26 76 2.476 2.589 0.114 - 2TET H27 77 2.247 2.520 0.163 - 2TET H28 78 2.147 2.907 -0.264 - 2TET H29 79 1.941 3.017 -0.360 - 2TET H30 80 1.744 3.063 -0.199 - 2TET H31 81 1.958 2.879 0.121 - 2TET H32 82 1.708 2.892 0.118 - 2TET H33 83 1.540 3.062 -0.056 - 2TET H34 84 1.799 3.140 0.166 - 2TET H35 85 1.629 3.104 0.197 - 2TET H36 86 1.670 3.191 0.052 - 2TET H37 87 2.062 2.560 0.285 - 2TET H38 88 1.844 2.469 0.337 - 3TET C45 89 1.526 2.861 -0.080 - 3TET O5 90 1.568 2.756 -0.043 - 3TET C46 91 1.411 2.868 -0.173 - 3TET C47 92 1.330 2.985 -0.188 - 3TET C48 93 1.218 2.987 -0.274 - 3TET C49 94 1.187 2.878 -0.355 - 3TET C50 95 1.079 2.887 -0.457 - 3TET C51 96 1.095 2.865 -0.595 - 3TET C52 97 0.980 2.875 -0.684 - 3TET C53 98 0.850 2.908 -0.632 - 3TET O6 99 0.734 2.921 -0.704 - 3TET C54 100 0.749 2.920 -0.845 - 3TET C55 101 0.841 2.925 -0.496 - 3TET C56 102 0.950 2.914 -0.413 - 3TET C57 103 1.224 2.837 -0.663 - 3TET C58 104 1.238 2.719 -0.737 - 3TET C59 105 1.357 2.685 -0.803 - 3TET C60 106 1.461 2.780 -0.799 - 3TET C61 107 1.452 2.904 -0.739 - 3TET C62 108 1.329 2.929 -0.666 - 3TET C63 109 1.571 3.001 -0.734 - 3TET N3 110 1.564 3.085 -0.620 - 3TET C64 111 1.563 3.094 -0.856 - 3TET C65 112 1.272 2.769 -0.353 - 3TET C66 113 1.384 2.763 -0.266 - 3TET H39 114 1.352 3.072 -0.127 - 3TET H40 115 1.153 3.075 -0.272 - 3TET H41 116 0.989 2.866 -0.792 - 3TET H42 117 0.831 2.984 -0.881 - 3TET H43 118 0.652 2.950 -0.885 - 3TET H44 119 0.776 2.820 -0.878 - 3TET H45 120 0.746 2.959 -0.457 - 3TET H46 121 0.939 2.939 -0.308 - 3TET H47 122 1.155 2.651 -0.750 - 3TET H48 123 1.365 2.594 -0.859 - 3TET H49 124 1.549 2.757 -0.857 - 3TET H50 125 1.324 3.020 -0.607 - 3TET H51 126 1.666 2.946 -0.737 - 3TET H52 127 1.470 3.117 -0.602 - 3TET H53 128 1.469 3.148 -0.865 - 3TET H54 129 1.585 3.036 -0.945 - 3TET H55 130 1.638 3.175 -0.857 - 3TET H56 131 1.259 2.689 -0.427 - 3TET H57 132 1.449 2.676 -0.255 - 4TET C67 133 1.674 3.129 -0.546 - 4TET O7 134 1.785 3.082 -0.562 - 4TET C68 135 1.653 3.213 -0.427 - 4TET C69 136 1.760 3.293 -0.379 - 4TET C70 137 1.736 3.385 -0.279 - 4TET C71 138 1.613 3.399 -0.214 - 4TET C72 139 1.611 3.498 -0.101 - 4TET C73 140 1.514 3.608 -0.084 - 4TET C74 141 1.520 3.684 0.037 - 4TET C75 142 1.621 3.678 0.128 - 4TET O8 143 1.612 3.761 0.235 - 4TET C76 144 1.727 3.794 0.318 - 4TET C77 145 1.716 3.579 0.113 - 4TET C78 146 1.710 3.489 0.000 - 4TET C79 147 1.403 3.624 -0.179 - 4TET C80 148 1.276 3.657 -0.127 - 4TET C81 149 1.168 3.667 -0.218 - 4TET C82 150 1.184 3.652 -0.355 - 4TET C83 151 1.320 3.629 -0.406 - 4TET C84 152 1.422 3.617 -0.315 - 4TET C85 153 1.334 3.615 -0.559 - 4TET N4 154 1.382 3.479 -0.603 - 4TET C86 155 1.422 3.730 -0.612 - 4TET C87 156 1.507 3.321 -0.253 - 4TET C88 157 1.528 3.228 -0.361 - 4TET H58 158 1.857 3.287 -0.427 - 4TET H59 159 1.827 3.437 -0.248 - 4TET H60 160 1.460 3.775 0.045 - 4TET H61 161 1.707 3.881 0.381 - 4TET H62 162 1.814 3.820 0.256 - 4TET H63 163 1.755 3.721 0.395 - 4TET H64 164 1.799 3.566 0.182 - 4TET H65 165 1.788 3.413 -0.008 - 4TET H66 166 1.264 3.668 -0.020 - 4TET H67 167 1.070 3.679 -0.174 - 4TET H68 168 1.099 3.673 -0.419 - 4TET H69 169 1.516 3.589 -0.362 - 4TET H70 170 1.233 3.638 -0.597 - 4TET H71 171 1.447 3.433 -0.539 - 4TET H72 172 1.442 3.727 -0.719 - 4TET H73 173 1.517 3.718 -0.561 - 4TET H74 174 1.372 3.824 -0.586 - 4TET H75 175 1.412 3.321 -0.201 - 4TET H76 176 1.453 3.157 -0.392 - 5CAP C89 177 1.305 2.494 1.114 - 5CAP O9 178 1.308 2.558 0.980 - 5CAP H77 179 1.348 2.555 1.194 - 5CAP H78 180 1.372 2.406 1.111 - 5CAP H79 181 1.203 2.465 1.140 - 6CAP C90 182 1.062 3.228 -0.801 - 6CAP C91 183 1.061 3.318 -0.677 - 6CAP C92 184 1.057 3.242 -0.540 - 6CAP C93 185 0.934 3.394 -0.680 - 6CAP O10 186 1.165 3.414 -0.683 - 6CAP C94 187 1.294 3.382 -0.652 - 6CAP O11 188 1.343 3.271 -0.670 - 6CAP H80 189 1.093 3.297 -0.879 - 6CAP H81 190 0.964 3.183 -0.821 - 6CAP H82 191 1.135 3.147 -0.794 - 6CAP H83 192 0.959 3.196 -0.522 - 6CAP H84 193 1.086 3.307 -0.457 - 6CAP H85 194 1.128 3.158 -0.539 - 6CAP H86 195 0.915 3.442 -0.776 - 6CAP H87 196 0.851 3.326 -0.664 - 6CAP H88 197 0.922 3.466 -0.598 - 4.34982 4.34982 4.34982 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152000.0 - 197 - 1TET C1 1 1.342 2.442 0.002 - 1TET O1 2 1.268 2.439 -0.100 - 1TET C2 3 1.301 2.546 0.102 - 1TET C3 4 1.380 2.559 0.220 - 1TET C4 5 1.351 2.656 0.317 - 1TET C5 6 1.234 2.734 0.297 - 1TET C6 7 1.179 2.815 0.410 - 1TET C7 8 1.116 2.938 0.389 - 1TET C8 9 1.059 3.001 0.501 - 1TET C9 10 1.068 2.950 0.633 - 1TET O2 11 1.004 3.028 0.729 - 1TET C10 12 1.049 3.019 0.864 - 1TET C11 13 1.132 2.832 0.647 - 1TET C12 14 1.192 2.769 0.540 - 1TET C13 15 1.128 3.014 0.266 - 1TET C14 16 1.018 3.061 0.206 - 1TET C15 17 1.012 3.139 0.092 - 1TET C16 18 1.131 3.166 0.029 - 1TET C17 19 1.256 3.135 0.092 - 1TET C18 20 1.251 3.056 0.211 - 1TET C19 21 1.381 3.173 0.023 - 1TET N1 22 1.451 3.047 -0.000 - 1TET C20 23 1.469 3.263 0.106 - 1TET C21 24 1.159 2.716 0.181 - 1TET C22 25 1.196 2.627 0.080 - 1TET H1 26 1.462 2.494 0.248 - 1TET H2 27 1.406 2.664 0.410 - 1TET H3 28 1.011 3.097 0.481 - 1TET H4 29 0.993 3.085 0.931 - 1TET H5 30 1.149 3.061 0.856 - 1TET H6 31 1.055 2.918 0.909 - 1TET H7 32 1.134 2.777 0.740 - 1TET H8 33 1.241 2.672 0.551 - 1TET H9 34 0.920 3.033 0.246 - 1TET H10 35 0.918 3.165 0.043 - 1TET H11 36 1.124 3.206 -0.071 - 1TET H12 37 1.343 3.022 0.256 - 1TET H13 38 1.358 3.232 -0.067 - 1TET H14 39 1.415 2.966 0.050 - 1TET H15 40 1.572 3.273 0.068 - 1TET H16 41 1.481 3.221 0.206 - 1TET H17 42 1.433 3.366 0.113 - 1TET H18 43 1.068 2.773 0.170 - 1TET H19 44 1.139 2.629 -0.013 - 2TET C23 45 1.555 3.025 -0.092 - 2TET O3 46 1.597 3.120 -0.158 - 2TET C24 47 1.614 2.886 -0.115 - 2TET C25 48 1.679 2.854 -0.236 - 2TET C26 49 1.718 2.719 -0.264 - 2TET C27 50 1.705 2.625 -0.166 - 2TET C28 51 1.744 2.490 -0.188 - 2TET C29 52 1.803 2.410 -0.086 - 2TET C30 53 1.848 2.277 -0.117 - 2TET C31 54 1.822 2.219 -0.243 - 2TET O4 55 1.865 2.095 -0.264 - 2TET C32 56 1.850 2.032 -0.395 - 2TET C33 57 1.760 2.299 -0.343 - 2TET C34 58 1.721 2.428 -0.314 - 2TET C35 59 1.842 2.462 0.046 - 2TET C36 60 1.764 2.404 0.152 - 2TET C37 61 1.806 2.428 0.279 - 2TET C38 62 1.920 2.505 0.309 - 2TET C39 63 2.006 2.550 0.203 - 2TET C40 64 1.963 2.529 0.068 - 2TET C41 65 2.125 2.631 0.231 - 2TET N2 66 2.085 2.774 0.192 - 2TET C42 67 2.244 2.582 0.151 - 2TET C43 68 1.635 2.658 -0.050 - 2TET C44 69 1.590 2.791 -0.024 - 2TET H20 70 1.691 2.931 -0.313 - 2TET H21 71 1.780 2.689 -0.348 - 2TET H22 72 1.889 2.207 -0.044 - 2TET H23 73 1.745 2.031 -0.425 - 2TET H24 74 1.895 1.932 -0.394 - 2TET H25 75 1.918 2.085 -0.463 - 2TET H26 76 1.750 2.264 -0.446 - 2TET H27 77 1.667 2.480 -0.392 - 2TET H28 78 1.676 2.343 0.131 - 2TET H29 79 1.739 2.395 0.358 - 2TET H30 80 1.947 2.520 0.413 - 2TET H31 81 2.020 2.574 -0.012 - 2TET H32 82 2.140 2.630 0.339 - 2TET H33 83 2.002 2.787 0.134 - 2TET H34 84 2.226 2.599 0.045 - 2TET H35 85 2.251 2.473 0.158 - 2TET H36 86 2.332 2.639 0.180 - 2TET H37 87 1.615 2.577 0.019 - 2TET H38 88 1.538 2.815 0.068 - 3TET C45 89 2.122 2.886 0.256 - 3TET O5 90 2.211 2.880 0.339 - 3TET C46 91 2.047 3.010 0.248 - 3TET C47 92 2.086 3.122 0.326 - 3TET C48 93 2.005 3.241 0.317 - 3TET C49 94 1.888 3.242 0.243 - 3TET C50 95 1.812 3.373 0.241 - 3TET C51 96 1.831 3.466 0.143 - 3TET C52 97 1.766 3.589 0.162 - 3TET C53 98 1.676 3.616 0.262 - 3TET O6 99 1.623 3.746 0.266 - 3TET C54 100 1.567 3.789 0.389 - 3TET C55 101 1.650 3.512 0.354 - 3TET C56 102 1.719 3.388 0.344 - 3TET C57 103 1.910 3.443 0.017 - 3TET C58 104 2.041 3.495 0.009 - 3TET C59 105 2.114 3.465 -0.107 - 3TET C60 106 2.056 3.394 -0.214 - 3TET C61 107 1.924 3.344 -0.210 - 3TET C62 108 1.852 3.372 -0.090 - 3TET C63 109 1.871 3.273 -0.330 - 3TET N3 110 1.730 3.303 -0.349 - 3TET C64 111 1.888 3.122 -0.327 - 3TET C65 112 1.855 3.140 0.156 - 3TET C66 113 1.939 3.024 0.159 - 3TET H39 114 2.171 3.137 0.392 - 3TET H40 115 2.021 3.333 0.374 - 3TET H41 116 1.786 3.664 0.085 - 3TET H42 117 1.530 3.892 0.381 - 3TET H43 118 1.633 3.780 0.475 - 3TET H44 119 1.487 3.718 0.412 - 3TET H45 120 1.583 3.518 0.439 - 3TET H46 121 1.692 3.308 0.412 - 3TET H47 122 2.084 3.552 0.091 - 3TET H48 123 2.216 3.500 -0.116 - 3TET H49 124 2.114 3.386 -0.305 - 3TET H50 125 1.753 3.329 -0.082 - 3TET H51 126 1.927 3.305 -0.418 - 3TET H52 127 1.674 3.295 -0.263 - 3TET H53 128 1.993 3.101 -0.303 - 3TET H54 129 1.863 3.076 -0.425 - 3TET H55 130 1.820 3.083 -0.250 - 3TET H56 131 1.769 3.143 0.089 - 3TET H57 132 1.918 2.947 0.086 - 4TET C67 133 1.667 3.351 -0.462 - 4TET O7 134 1.742 3.367 -0.559 - 4TET C68 135 1.528 3.400 -0.455 - 4TET C69 136 1.487 3.499 -0.547 - 4TET C70 137 1.350 3.543 -0.539 - 4TET C71 138 1.262 3.504 -0.440 - 4TET C72 139 1.132 3.570 -0.429 - 4TET C73 140 1.013 3.504 -0.419 - 4TET C74 141 0.893 3.571 -0.415 - 4TET C75 142 0.891 3.712 -0.414 - 4TET O8 143 0.769 3.771 -0.393 - 4TET C76 144 0.757 3.917 -0.412 - 4TET C77 145 1.012 3.781 -0.427 - 4TET C78 146 1.134 3.712 -0.437 - 4TET C79 147 0.995 3.359 -0.417 - 4TET C80 148 0.934 3.289 -0.312 - 4TET C81 149 0.931 3.150 -0.319 - 4TET C82 150 0.974 3.076 -0.428 - 4TET C83 151 1.032 3.143 -0.540 - 4TET C84 152 1.050 3.283 -0.526 - 4TET C85 153 1.091 3.065 -0.657 - 4TET N4 154 0.979 2.996 -0.714 - 4TET C86 155 1.199 2.970 -0.622 - 4TET C87 156 1.305 3.405 -0.357 - 4TET C88 157 1.435 3.354 -0.364 - 4TET H58 158 1.556 3.523 -0.627 - 4TET H59 159 1.323 3.611 -0.618 - 4TET H60 160 0.799 3.516 -0.405 - 4TET H61 161 0.798 3.955 -0.505 - 4TET H62 162 0.803 3.970 -0.328 - 4TET H63 163 0.651 3.940 -0.406 - 4TET H64 164 1.018 3.890 -0.430 - 4TET H65 165 1.228 3.766 -0.431 - 4TET H66 166 0.896 3.329 -0.218 - 4TET H67 167 0.901 3.090 -0.233 - 4TET H68 168 0.973 2.967 -0.426 - 4TET H69 169 1.100 3.332 -0.609 - 4TET H70 170 1.139 3.140 -0.722 - 4TET H71 171 0.917 2.952 -0.647 - 4TET H72 172 1.271 3.022 -0.557 - 4TET H73 173 1.254 2.924 -0.705 - 4TET H74 174 1.158 2.886 -0.566 - 4TET H75 175 1.238 3.369 -0.279 - 4TET H76 176 1.453 3.275 -0.291 - 5CAP C89 177 1.450 2.248 -0.069 - 5CAP O9 178 1.437 2.348 0.036 - 5CAP H77 179 1.522 2.169 -0.041 - 5CAP H78 180 1.486 2.301 -0.158 - 5CAP H79 181 1.360 2.188 -0.083 - 6CAP C90 182 1.228 3.005 -1.103 - 6CAP C91 183 1.084 2.985 -1.053 - 6CAP C92 184 1.025 2.877 -1.134 - 6CAP C93 185 1.023 3.128 -1.084 - 6CAP O10 186 1.091 2.952 -0.914 - 6CAP C94 187 0.980 2.944 -0.839 - 6CAP O11 188 0.875 2.894 -0.873 - 6CAP H80 189 1.278 3.079 -1.041 - 6CAP H81 190 1.235 3.037 -1.208 - 6CAP H82 191 1.282 2.911 -1.090 - 6CAP H83 192 0.917 2.873 -1.115 - 6CAP H84 193 1.061 2.777 -1.113 - 6CAP H85 194 1.033 2.896 -1.242 - 6CAP H86 195 1.082 3.206 -1.035 - 6CAP H87 196 1.016 3.150 -1.192 - 6CAP H88 197 0.921 3.142 -1.046 - 4.35286 4.35286 4.35286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156000.0 - 197 - 1TET C1 1 0.805 3.076 -0.024 - 1TET O1 2 0.901 3.139 -0.075 - 1TET C2 3 0.811 2.932 -0.038 - 1TET C3 4 0.935 2.871 -0.029 - 1TET C4 5 0.949 2.731 -0.034 - 1TET C5 6 0.840 2.651 -0.046 - 1TET C6 7 0.858 2.501 -0.037 - 1TET C7 8 0.919 2.436 0.071 - 1TET C8 9 0.927 2.299 0.064 - 1TET C9 10 0.870 2.220 -0.037 - 1TET O2 11 0.877 2.087 -0.020 - 1TET C10 12 0.856 1.998 -0.135 - 1TET C11 13 0.812 2.288 -0.148 - 1TET C12 14 0.799 2.426 -0.138 - 1TET C13 15 0.981 2.505 0.184 - 1TET C14 16 0.905 2.596 0.259 - 1TET C15 17 0.961 2.646 0.375 - 1TET C16 18 1.088 2.616 0.421 - 1TET C17 19 1.166 2.520 0.346 - 1TET C18 20 1.109 2.470 0.223 - 1TET C19 21 1.308 2.485 0.394 - 1TET N1 22 1.406 2.494 0.285 - 1TET C20 23 1.309 2.349 0.450 - 1TET C21 24 0.710 2.709 -0.064 - 1TET C22 25 0.694 2.849 -0.052 - 1TET H1 26 1.022 2.935 -0.020 - 1TET H2 27 1.047 2.684 -0.024 - 1TET H3 28 0.954 2.241 0.152 - 1TET H4 29 0.897 1.897 -0.122 - 1TET H5 30 0.906 2.039 -0.222 - 1TET H6 31 0.753 2.000 -0.173 - 1TET H7 32 0.773 2.226 -0.229 - 1TET H8 33 0.743 2.474 -0.217 - 1TET H9 34 0.800 2.615 0.242 - 1TET H10 35 0.901 2.718 0.430 - 1TET H11 36 1.129 2.667 0.508 - 1TET H12 37 1.170 2.404 0.161 - 1TET H13 38 1.339 2.554 0.473 - 1TET H14 39 1.405 2.417 0.219 - 1TET H15 40 1.410 2.318 0.478 - 1TET H16 41 1.278 2.286 0.365 - 1TET H17 42 1.238 2.336 0.531 - 1TET H18 43 0.621 2.648 -0.060 - 1TET H19 44 0.596 2.896 -0.053 - 2TET C23 45 1.495 2.604 0.267 - 2TET O3 46 1.491 2.700 0.346 - 2TET C24 47 1.596 2.597 0.161 - 2TET C25 48 1.645 2.715 0.108 - 2TET C26 49 1.741 2.712 0.008 - 2TET C27 50 1.798 2.590 -0.031 - 2TET C28 51 1.905 2.584 -0.137 - 2TET C29 52 2.023 2.668 -0.130 - 2TET C30 53 2.115 2.662 -0.237 - 2TET C31 54 2.100 2.574 -0.344 - 2TET O4 55 2.178 2.576 -0.456 - 2TET C32 56 2.233 2.701 -0.495 - 2TET C33 57 1.984 2.487 -0.340 - 2TET C34 58 1.887 2.492 -0.246 - 2TET C35 59 2.051 2.755 -0.014 - 2TET C36 60 2.086 2.706 0.110 - 2TET C37 61 2.118 2.787 0.215 - 2TET C38 62 2.109 2.928 0.204 - 2TET C39 63 2.090 2.979 0.077 - 2TET C40 64 2.066 2.895 -0.030 - 2TET C41 65 2.085 3.126 0.053 - 2TET N2 66 1.946 3.160 0.026 - 2TET C42 67 2.187 3.172 -0.046 - 2TET C43 68 1.746 2.471 0.023 - 2TET C44 69 1.642 2.472 0.118 - 2TET H20 70 1.607 2.812 0.137 - 2TET H21 71 1.782 2.805 -0.031 - 2TET H22 72 2.201 2.727 -0.223 - 2TET H23 73 2.162 2.779 -0.523 - 2TET H24 74 2.294 2.686 -0.585 - 2TET H25 75 2.302 2.735 -0.416 - 2TET H26 76 1.972 2.417 -0.422 - 2TET H27 77 1.798 2.429 -0.254 - 2TET H28 78 2.092 2.597 0.115 - 2TET H29 79 2.137 2.740 0.311 - 2TET H30 80 2.125 2.986 0.295 - 2TET H31 81 2.044 2.947 -0.123 - 2TET H32 82 2.109 3.172 0.149 - 2TET H33 83 1.883 3.080 0.020 - 2TET H34 84 2.188 3.282 -0.055 - 2TET H35 85 2.164 3.137 -0.147 - 2TET H36 86 2.284 3.132 -0.015 - 2TET H37 87 1.793 2.376 -0.001 - 2TET H38 88 1.602 2.381 0.162 - 3TET C45 89 1.886 3.276 0.074 - 3TET O5 90 1.952 3.375 0.103 - 3TET C46 91 1.741 3.286 0.094 - 3TET C47 92 1.668 3.398 0.076 - 3TET C48 93 1.533 3.399 0.109 - 3TET C49 94 1.463 3.285 0.160 - 3TET C50 95 1.320 3.288 0.205 - 3TET C51 96 1.234 3.185 0.175 - 3TET C52 97 1.092 3.196 0.215 - 3TET C53 98 1.044 3.305 0.287 - 3TET O6 99 0.914 3.303 0.331 - 3TET C54 100 0.860 3.414 0.399 - 3TET C55 101 1.139 3.411 0.311 - 3TET C56 102 1.273 3.401 0.274 - 3TET C57 103 1.267 3.063 0.103 - 3TET C58 104 1.245 2.939 0.161 - 3TET C59 105 1.281 2.825 0.098 - 3TET C60 106 1.342 2.829 -0.025 - 3TET C61 107 1.372 2.949 -0.094 - 3TET C62 108 1.325 3.064 -0.031 - 3TET C63 109 1.443 2.939 -0.228 - 3TET N3 110 1.507 3.068 -0.252 - 3TET C64 111 1.336 2.925 -0.335 - 3TET C65 112 1.535 3.165 0.171 - 3TET C66 113 1.669 3.166 0.131 - 3TET H39 114 1.717 3.489 0.043 - 3TET H40 115 1.480 3.493 0.109 - 3TET H41 116 1.031 3.109 0.195 - 3TET H42 117 0.758 3.398 0.438 - 3TET H43 118 0.860 3.499 0.331 - 3TET H44 119 0.928 3.441 0.480 - 3TET H45 120 1.108 3.498 0.367 - 3TET H46 121 1.341 3.481 0.303 - 3TET H47 122 1.196 2.942 0.258 - 3TET H48 123 1.260 2.724 0.133 - 3TET H49 124 1.360 2.739 -0.084 - 3TET H50 125 1.340 3.162 -0.076 - 3TET H51 126 1.512 2.855 -0.237 - 3TET H52 127 1.452 3.128 -0.314 - 3TET H53 128 1.295 2.825 -0.320 - 3TET H54 129 1.368 2.932 -0.440 - 3TET H55 130 1.259 2.996 -0.311 - 3TET H56 131 1.488 3.078 0.213 - 3TET H57 132 1.724 3.074 0.151 - 4TET C67 133 1.637 3.097 -0.232 - 4TET O7 134 1.708 3.004 -0.195 - 4TET C68 135 1.696 3.228 -0.260 - 4TET C69 136 1.837 3.257 -0.263 - 4TET C70 137 1.883 3.393 -0.269 - 4TET C71 138 1.789 3.502 -0.280 - 4TET C72 139 1.840 3.638 -0.300 - 4TET C73 140 1.794 3.726 -0.403 - 4TET C74 141 1.826 3.866 -0.399 - 4TET C75 142 1.904 3.917 -0.296 - 4TET O8 143 1.930 4.052 -0.306 - 4TET C76 144 2.004 4.106 -0.200 - 4TET C77 145 1.948 3.829 -0.196 - 4TET C78 146 1.916 3.694 -0.196 - 4TET C79 147 1.717 3.675 -0.524 - 4TET C80 148 1.625 3.760 -0.599 - 4TET C81 149 1.563 3.716 -0.711 - 4TET C82 150 1.579 3.586 -0.754 - 4TET C83 151 1.661 3.499 -0.684 - 4TET C84 152 1.737 3.551 -0.573 - 4TET C85 153 1.672 3.352 -0.709 - 4TET N4 154 1.603 3.276 -0.599 - 4TET C86 155 1.816 3.300 -0.724 - 4TET C87 156 1.661 3.469 -0.289 - 4TET C88 157 1.606 3.341 -0.277 - 4TET H58 158 1.915 3.181 -0.251 - 4TET H59 159 1.988 3.413 -0.254 - 4TET H60 160 1.810 3.935 -0.481 - 4TET H61 161 2.037 4.208 -0.224 - 4TET H62 162 2.094 4.047 -0.177 - 4TET H63 163 1.938 4.102 -0.112 - 4TET H64 164 2.010 3.858 -0.111 - 4TET H65 165 1.954 3.630 -0.118 - 4TET H66 166 1.612 3.864 -0.572 - 4TET H67 167 1.495 3.779 -0.768 - 4TET H68 168 1.518 3.553 -0.838 - 4TET H69 169 1.813 3.488 -0.528 - 4TET H70 170 1.620 3.331 -0.803 - 4TET H71 171 1.652 3.251 -0.513 - 4TET H72 172 1.865 3.279 -0.629 - 4TET H73 173 1.877 3.375 -0.775 - 4TET H74 174 1.823 3.206 -0.777 - 4TET H75 175 1.588 3.548 -0.306 - 4TET H76 176 1.498 3.329 -0.275 - 5CAP C89 177 0.702 3.275 0.055 - 5CAP O9 178 0.702 3.131 0.047 - 5CAP H77 179 0.644 3.301 0.143 - 5CAP H78 180 0.662 3.322 -0.035 - 5CAP H79 181 0.806 3.303 0.074 - 6CAP C90 182 1.216 3.192 -0.867 - 6CAP C91 183 1.262 3.211 -0.722 - 6CAP C92 184 1.225 3.077 -0.654 - 6CAP C93 185 1.186 3.331 -0.664 - 6CAP O10 186 1.403 3.240 -0.728 - 6CAP C94 187 1.470 3.233 -0.609 - 6CAP O11 188 1.433 3.192 -0.501 - 6CAP H80 189 1.244 3.098 -0.913 - 6CAP H81 190 1.242 3.278 -0.929 - 6CAP H82 191 1.107 3.194 -0.879 - 6CAP H83 192 1.121 3.047 -0.673 - 6CAP H84 193 1.230 3.096 -0.546 - 6CAP H85 194 1.294 3.000 -0.689 - 6CAP H86 195 1.086 3.302 -0.635 - 6CAP H87 196 1.239 3.359 -0.572 - 6CAP H88 197 1.183 3.416 -0.734 - 4.34504 4.34504 4.34504 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160000.0 - 197 - 1TET C1 1 1.180 3.248 -0.371 - 1TET O1 2 1.286 3.209 -0.420 - 1TET C2 3 1.157 3.214 -0.229 - 1TET C3 4 1.083 3.300 -0.149 - 1TET C4 5 1.059 3.261 -0.015 - 1TET C5 6 1.114 3.150 0.052 - 1TET C6 7 1.073 3.108 0.192 - 1TET C7 8 1.051 2.978 0.242 - 1TET C8 9 1.017 2.967 0.377 - 1TET C9 10 1.001 3.071 0.465 - 1TET O2 11 0.953 3.037 0.586 - 1TET C10 12 1.051 3.034 0.691 - 1TET C11 13 1.023 3.200 0.420 - 1TET C12 14 1.061 3.220 0.286 - 1TET C13 15 1.059 2.856 0.157 - 1TET C14 16 0.968 2.846 0.048 - 1TET C15 17 0.961 2.727 -0.028 - 1TET C16 18 1.040 2.619 0.006 - 1TET C17 19 1.138 2.629 0.112 - 1TET C18 20 1.140 2.754 0.183 - 1TET C19 21 1.232 2.513 0.154 - 1TET N1 22 1.368 2.544 0.114 - 1TET C20 23 1.190 2.375 0.089 - 1TET C21 24 1.194 3.074 -0.034 - 1TET C22 25 1.217 3.107 -0.168 - 1TET H1 26 1.051 3.397 -0.190 - 1TET H2 27 0.991 3.331 0.033 - 1TET H3 28 0.997 2.867 0.414 - 1TET H4 29 1.039 3.124 0.753 - 1TET H5 30 1.154 3.030 0.656 - 1TET H6 31 1.044 2.946 0.757 - 1TET H7 32 1.017 3.284 0.489 - 1TET H8 33 1.077 3.322 0.252 - 1TET H9 34 0.909 2.934 0.022 - 1TET H10 35 0.885 2.721 -0.106 - 1TET H11 36 1.037 2.526 -0.051 - 1TET H12 37 1.208 2.776 0.266 - 1TET H13 38 1.222 2.504 0.263 - 1TET H14 39 1.387 2.536 0.014 - 1TET H15 40 1.085 2.360 0.112 - 1TET H16 41 1.248 2.292 0.130 - 1TET H17 42 1.215 2.376 -0.018 - 1TET H18 43 1.216 2.974 0.004 - 1TET H19 44 1.283 3.038 -0.220 - 2TET C23 45 1.468 2.541 0.204 - 2TET O3 46 1.445 2.516 0.322 - 2TET C24 47 1.611 2.545 0.162 - 2TET C25 48 1.652 2.521 0.022 - 2TET C26 49 1.784 2.506 -0.011 - 2TET C27 50 1.879 2.510 0.088 - 2TET C28 51 2.012 2.479 0.060 - 2TET C29 52 2.121 2.567 0.089 - 2TET C30 53 2.251 2.530 0.057 - 2TET C31 54 2.280 2.401 0.013 - 2TET O4 55 2.410 2.363 -0.013 - 2TET C32 56 2.488 2.448 -0.110 - 2TET C33 57 2.176 2.314 -0.010 - 2TET C34 58 2.044 2.353 0.014 - 2TET C35 59 2.106 2.708 0.137 - 2TET C36 60 2.164 2.757 0.253 - 2TET C37 61 2.148 2.890 0.291 - 2TET C38 62 2.075 2.975 0.203 - 2TET C39 63 2.012 2.929 0.092 - 2TET C40 64 2.027 2.794 0.058 - 2TET C41 65 1.928 3.032 0.017 - 2TET N2 66 1.821 2.961 -0.047 - 2TET C42 67 2.005 3.108 -0.092 - 2TET C43 68 1.849 2.541 0.219 - 2TET C44 69 1.713 2.554 0.252 - 2TET H20 70 1.583 2.505 -0.060 - 2TET H21 71 1.810 2.489 -0.115 - 2TET H22 72 2.335 2.595 0.075 - 2TET H23 73 2.541 2.534 -0.069 - 2TET H24 74 2.433 2.485 -0.196 - 2TET H25 75 2.565 2.383 -0.153 - 2TET H26 76 2.191 2.207 -0.026 - 2TET H27 77 1.964 2.279 0.017 - 2TET H28 78 2.217 2.687 0.317 - 2TET H29 79 2.187 2.936 0.381 - 2TET H30 80 2.055 3.080 0.219 - 2TET H31 81 1.991 2.754 -0.037 - 2TET H32 82 1.887 3.104 0.089 - 2TET H33 83 1.859 2.914 -0.129 - 2TET H34 84 2.081 3.169 -0.042 - 2TET H35 85 1.927 3.172 -0.135 - 2TET H36 86 2.042 3.033 -0.162 - 2TET H37 87 1.918 2.548 0.302 - 2TET H38 88 1.691 2.570 0.357 - 3TET C45 89 1.691 2.940 -0.007 - 3TET O5 90 1.650 3.001 0.090 - 3TET C46 91 1.610 2.854 -0.097 - 3TET C47 92 1.659 2.766 -0.191 - 3TET C48 93 1.570 2.686 -0.259 - 3TET C49 94 1.432 2.688 -0.248 - 3TET C50 95 1.341 2.604 -0.334 - 3TET C51 96 1.361 2.590 -0.476 - 3TET C52 97 1.278 2.499 -0.541 - 3TET C53 98 1.171 2.429 -0.472 - 3TET O6 99 1.087 2.341 -0.528 - 3TET C54 100 1.075 2.340 -0.671 - 3TET C55 101 1.155 2.459 -0.340 - 3TET C56 102 1.238 2.548 -0.266 - 3TET C57 103 1.463 2.666 -0.554 - 3TET C58 104 1.555 2.595 -0.634 - 3TET C59 105 1.639 2.664 -0.722 - 3TET C60 106 1.634 2.804 -0.725 - 3TET C61 107 1.554 2.878 -0.635 - 3TET C62 108 1.468 2.806 -0.552 - 3TET C63 109 1.546 3.026 -0.659 - 3TET N3 110 1.550 3.098 -0.531 - 3TET C64 111 1.418 3.060 -0.737 - 3TET C65 112 1.383 2.769 -0.148 - 3TET C66 113 1.470 2.843 -0.065 - 3TET H39 114 1.765 2.762 -0.214 - 3TET H40 115 1.623 2.612 -0.318 - 3TET H41 116 1.289 2.483 -0.648 - 3TET H42 117 1.174 2.322 -0.714 - 3TET H43 118 1.035 2.438 -0.697 - 3TET H44 119 1.012 2.256 -0.701 - 3TET H45 120 1.067 2.419 -0.290 - 3TET H46 121 1.224 2.572 -0.161 - 3TET H47 122 1.562 2.486 -0.632 - 3TET H48 123 1.699 2.601 -0.787 - 3TET H49 124 1.704 2.853 -0.792 - 3TET H50 125 1.397 2.858 -0.489 - 3TET H51 126 1.633 3.057 -0.716 - 3TET H52 127 1.463 3.138 -0.496 - 3TET H53 128 1.415 3.168 -0.755 - 3TET H54 129 1.329 3.038 -0.677 - 3TET H55 130 1.420 3.005 -0.832 - 3TET H56 131 1.276 2.774 -0.131 - 3TET H57 132 1.423 2.901 0.013 - 4TET C67 133 1.665 3.151 -0.469 - 4TET O7 134 1.769 3.146 -0.533 - 4TET C68 135 1.652 3.221 -0.346 - 4TET C69 136 1.742 3.327 -0.322 - 4TET C70 137 1.726 3.403 -0.204 - 4TET C71 138 1.640 3.374 -0.102 - 4TET C72 139 1.655 3.451 0.023 - 4TET C73 140 1.646 3.595 0.034 - 4TET C74 141 1.646 3.650 0.160 - 4TET C75 142 1.656 3.573 0.272 - 4TET O8 143 1.637 3.638 0.392 - 4TET C76 144 1.646 3.558 0.512 - 4TET C77 145 1.672 3.436 0.263 - 4TET C78 146 1.666 3.373 0.138 - 4TET C79 147 1.615 3.681 -0.086 - 4TET C80 148 1.689 3.799 -0.108 - 4TET C81 149 1.668 3.872 -0.227 - 4TET C82 150 1.563 3.835 -0.316 - 4TET C83 151 1.487 3.717 -0.291 - 4TET C84 152 1.509 3.646 -0.172 - 4TET C85 153 1.394 3.662 -0.399 - 4TET N4 154 1.270 3.627 -0.331 - 4TET C86 155 1.442 3.528 -0.464 - 4TET C87 156 1.557 3.263 -0.123 - 4TET C88 157 1.564 3.188 -0.247 - 4TET H58 158 1.821 3.352 -0.393 - 4TET H59 159 1.799 3.483 -0.200 - 4TET H60 160 1.636 3.758 0.172 - 4TET H61 161 1.738 3.498 0.514 - 4TET H62 162 1.559 3.492 0.528 - 4TET H63 163 1.660 3.626 0.596 - 4TET H64 164 1.693 3.374 0.351 - 4TET H65 165 1.675 3.266 0.127 - 4TET H66 166 1.768 3.824 -0.039 - 4TET H67 167 1.722 3.965 -0.243 - 4TET H68 168 1.543 3.900 -0.401 - 4TET H69 169 1.447 3.560 -0.146 - 4TET H70 170 1.379 3.745 -0.468 - 4TET H71 171 1.268 3.609 -0.231 - 4TET H72 172 1.539 3.543 -0.514 - 4TET H73 173 1.372 3.490 -0.537 - 4TET H74 174 1.456 3.454 -0.384 - 4TET H75 175 1.488 3.227 -0.048 - 4TET H76 176 1.506 3.097 -0.242 - 5CAP C89 177 1.099 3.306 -0.584 - 5CAP O9 178 1.086 3.319 -0.440 - 5CAP H77 179 1.108 3.200 -0.608 - 5CAP H78 180 1.182 3.369 -0.616 - 5CAP H79 181 1.012 3.349 -0.633 - 6CAP C90 182 0.832 3.618 -0.192 - 6CAP C91 183 0.905 3.668 -0.316 - 6CAP C92 184 0.877 3.822 -0.334 - 6CAP C93 185 0.865 3.579 -0.437 - 6CAP O10 186 1.046 3.636 -0.285 - 6CAP C94 187 1.147 3.680 -0.370 - 6CAP O11 188 1.133 3.748 -0.472 - 6CAP H80 189 0.725 3.634 -0.209 - 6CAP H81 190 0.863 3.680 -0.107 - 6CAP H82 191 0.850 3.516 -0.159 - 6CAP H83 192 0.776 3.855 -0.310 - 6CAP H84 193 0.891 3.840 -0.441 - 6CAP H85 194 0.946 3.879 -0.271 - 6CAP H86 195 0.764 3.606 -0.470 - 6CAP H87 196 0.936 3.588 -0.520 - 6CAP H88 197 0.863 3.473 -0.409 - 4.35386 4.35386 4.35386 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178000.0 - 197 - 1TET C1 1 0.647 2.553 0.220 - 1TET O1 2 0.551 2.585 0.286 - 1TET C2 3 0.763 2.646 0.219 - 1TET C3 4 0.750 2.776 0.264 - 1TET C4 5 0.856 2.869 0.266 - 1TET C5 6 0.985 2.828 0.227 - 1TET C6 7 1.107 2.924 0.227 - 1TET C7 8 1.237 2.880 0.265 - 1TET C8 9 1.345 2.966 0.261 - 1TET C9 10 1.323 3.101 0.230 - 1TET O2 11 1.438 3.178 0.230 - 1TET C10 12 1.419 3.308 0.268 - 1TET C11 13 1.196 3.148 0.190 - 1TET C12 14 1.089 3.056 0.185 - 1TET C13 15 1.271 2.743 0.311 - 1TET C14 16 1.212 2.681 0.420 - 1TET C15 17 1.241 2.550 0.453 - 1TET C16 18 1.335 2.479 0.379 - 1TET C17 19 1.399 2.536 0.271 - 1TET C18 20 1.364 2.667 0.234 - 1TET C19 21 1.498 2.456 0.193 - 1TET N1 22 1.619 2.541 0.180 - 1TET C20 23 1.447 2.436 0.053 - 1TET C21 24 0.998 2.699 0.174 - 1TET C22 25 0.892 2.604 0.169 - 1TET H1 26 0.656 2.817 0.299 - 1TET H2 27 0.839 2.974 0.290 - 1TET H3 28 1.445 2.931 0.285 - 1TET H4 29 1.370 3.321 0.365 - 1TET H5 30 1.361 3.367 0.196 - 1TET H6 31 1.520 3.348 0.274 - 1TET H7 32 1.181 3.247 0.148 - 1TET H8 33 0.997 3.086 0.135 - 1TET H9 34 1.136 2.732 0.481 - 1TET H10 35 1.186 2.501 0.533 - 1TET H11 36 1.350 2.374 0.403 - 1TET H12 37 1.405 2.711 0.144 - 1TET H13 38 1.513 2.354 0.229 - 1TET H14 39 1.619 2.615 0.110 - 1TET H15 40 1.414 2.526 -0.002 - 1TET H16 41 1.362 2.367 0.054 - 1TET H17 42 1.521 2.380 -0.005 - 1TET H18 43 1.097 2.678 0.135 - 1TET H19 44 0.905 2.503 0.133 - 2TET C23 45 1.728 2.532 0.263 - 2TET O3 46 1.702 2.476 0.369 - 2TET C24 47 1.860 2.560 0.219 - 2TET C25 48 1.891 2.592 0.083 - 2TET C26 49 2.023 2.626 0.039 - 2TET C27 50 2.123 2.644 0.137 - 2TET C28 51 2.252 2.698 0.094 - 2TET C29 52 2.265 2.814 0.015 - 2TET C30 53 2.389 2.864 -0.023 - 2TET C31 54 2.509 2.811 0.022 - 2TET O4 55 2.633 2.851 -0.014 - 2TET C32 56 2.661 2.989 -0.041 - 2TET C33 57 2.496 2.697 0.098 - 2TET C34 58 2.376 2.636 0.135 - 2TET C35 59 2.152 2.883 -0.039 - 2TET C36 60 2.152 2.934 -0.173 - 2TET C37 61 2.056 3.014 -0.226 - 2TET C38 62 1.943 3.051 -0.147 - 2TET C39 63 1.938 3.011 -0.012 - 2TET C40 64 2.041 2.929 0.038 - 2TET C41 65 1.822 3.046 0.076 - 2TET N2 66 1.692 3.039 0.005 - 2TET C42 67 1.842 3.187 0.133 - 2TET C43 68 2.096 2.606 0.271 - 2TET C44 69 1.964 2.569 0.314 - 2TET H20 70 1.814 2.604 0.008 - 2TET H21 71 2.040 2.652 -0.066 - 2TET H22 72 2.379 2.953 -0.085 - 2TET H23 73 2.628 3.042 0.049 - 2TET H24 74 2.604 3.027 -0.127 - 2TET H25 75 2.767 3.009 -0.054 - 2TET H26 76 2.588 2.652 0.133 - 2TET H27 77 2.368 2.544 0.191 - 2TET H28 78 2.230 2.895 -0.238 - 2TET H29 79 2.049 3.041 -0.331 - 2TET H30 80 1.863 3.113 -0.184 - 2TET H31 81 2.042 2.907 0.144 - 2TET H32 82 1.827 2.979 0.163 - 2TET H33 83 1.667 3.125 -0.044 - 2TET H34 84 1.758 3.222 0.194 - 2TET H35 85 1.859 3.264 0.057 - 2TET H36 86 1.923 3.188 0.206 - 2TET H37 87 2.174 2.619 0.345 - 2TET H38 88 1.933 2.543 0.415 - 3TET C45 89 1.614 2.924 -0.004 - 3TET O5 90 1.641 2.824 0.057 - 3TET C46 91 1.492 2.928 -0.082 - 3TET C47 92 1.449 2.810 -0.154 - 3TET C48 93 1.326 2.808 -0.217 - 3TET C49 94 1.251 2.927 -0.231 - 3TET C50 95 1.121 2.931 -0.305 - 3TET C51 96 1.113 2.868 -0.437 - 3TET C52 97 0.985 2.852 -0.492 - 3TET C53 98 0.868 2.897 -0.428 - 3TET O6 99 0.738 2.884 -0.476 - 3TET C54 100 0.721 2.799 -0.594 - 3TET C55 101 0.884 2.969 -0.307 - 3TET C56 102 1.008 2.980 -0.241 - 3TET C57 103 1.230 2.813 -0.505 - 3TET C58 104 1.240 2.679 -0.547 - 3TET C59 105 1.351 2.628 -0.607 - 3TET C60 106 1.455 2.717 -0.640 - 3TET C61 107 1.452 2.853 -0.606 - 3TET C62 108 1.336 2.899 -0.544 - 3TET C63 109 1.571 2.940 -0.636 - 3TET N3 110 1.571 3.048 -0.536 - 3TET C64 111 1.554 3.004 -0.777 - 3TET C65 112 1.294 3.046 -0.168 - 3TET C66 113 1.409 3.042 -0.088 - 3TET H39 114 1.503 2.720 -0.130 - 3TET H40 115 1.291 2.716 -0.262 - 3TET H41 116 0.976 2.812 -0.593 - 3TET H42 117 0.775 2.833 -0.682 - 3TET H43 118 0.613 2.793 -0.613 - 3TET H44 119 0.753 2.697 -0.570 - 3TET H45 120 0.800 3.020 -0.262 - 3TET H46 121 1.002 3.023 -0.141 - 3TET H47 122 1.167 2.605 -0.516 - 3TET H48 123 1.355 2.520 -0.622 - 3TET H49 124 1.539 2.676 -0.693 - 3TET H50 125 1.325 3.004 -0.518 - 3TET H51 126 1.663 2.882 -0.625 - 3TET H52 127 1.479 3.092 -0.530 - 3TET H53 128 1.648 3.048 -0.813 - 3TET H54 129 1.480 3.084 -0.772 - 3TET H55 130 1.523 2.925 -0.845 - 3TET H56 131 1.238 3.139 -0.167 - 3TET H57 132 1.444 3.135 -0.045 - 4TET C67 133 1.680 3.108 -0.469 - 4TET O7 134 1.789 3.053 -0.475 - 4TET C68 135 1.665 3.222 -0.377 - 4TET C69 136 1.770 3.301 -0.356 - 4TET C70 137 1.768 3.406 -0.266 - 4TET C71 138 1.662 3.425 -0.177 - 4TET C72 139 1.659 3.536 -0.077 - 4TET C73 140 1.554 3.632 -0.066 - 4TET C74 141 1.570 3.734 0.028 - 4TET C75 142 1.678 3.741 0.112 - 4TET O8 143 1.675 3.847 0.199 - 4TET C76 144 1.763 3.855 0.315 - 4TET C77 145 1.779 3.647 0.100 - 4TET C78 146 1.769 3.543 0.006 - 4TET C79 147 1.440 3.639 -0.150 - 4TET C80 148 1.312 3.643 -0.102 - 4TET C81 149 1.196 3.668 -0.187 - 4TET C82 150 1.222 3.666 -0.324 - 4TET C83 151 1.349 3.645 -0.381 - 4TET C84 152 1.460 3.632 -0.290 - 4TET C85 153 1.366 3.619 -0.531 - 4TET N4 154 1.405 3.478 -0.545 - 4TET C86 155 1.477 3.708 -0.596 - 4TET C87 156 1.549 3.341 -0.201 - 4TET C88 157 1.547 3.243 -0.301 - 4TET H58 158 1.854 3.292 -0.425 - 4TET H59 159 1.857 3.466 -0.262 - 4TET H60 160 1.492 3.811 0.033 - 4TET H61 161 1.764 3.760 0.370 - 4TET H62 162 1.727 3.931 0.383 - 4TET H63 163 1.860 3.882 0.273 - 4TET H64 164 1.864 3.652 0.168 - 4TET H65 165 1.841 3.463 -0.008 - 4TET H66 166 1.294 3.638 0.005 - 4TET H67 167 1.094 3.685 -0.157 - 4TET H68 168 1.146 3.678 -0.401 - 4TET H69 169 1.562 3.619 -0.325 - 4TET H70 170 1.272 3.645 -0.582 - 4TET H71 171 1.490 3.451 -0.497 - 4TET H72 172 1.438 3.809 -0.608 - 4TET H73 173 1.506 3.667 -0.693 - 4TET H74 174 1.567 3.709 -0.533 - 4TET H75 175 1.459 3.352 -0.140 - 4TET H76 176 1.460 3.183 -0.324 - 5CAP C89 177 0.542 2.354 0.145 - 5CAP O9 178 0.657 2.435 0.152 - 5CAP H77 179 0.579 2.266 0.093 - 5CAP H78 180 0.464 2.408 0.088 - 5CAP H79 181 0.499 2.325 0.242 - 6CAP C90 182 1.078 3.264 -0.458 - 6CAP C91 183 1.086 3.308 -0.603 - 6CAP C92 184 0.962 3.379 -0.637 - 6CAP C93 185 1.102 3.188 -0.695 - 6CAP O10 186 1.197 3.405 -0.616 - 6CAP C94 187 1.321 3.373 -0.569 - 6CAP O11 188 1.369 3.266 -0.556 - 6CAP H80 189 1.087 3.357 -0.403 - 6CAP H81 190 1.163 3.199 -0.432 - 6CAP H82 191 0.981 3.216 -0.445 - 6CAP H83 192 0.963 3.407 -0.743 - 6CAP H84 193 0.965 3.465 -0.569 - 6CAP H85 194 0.873 3.321 -0.617 - 6CAP H86 195 1.009 3.156 -0.744 - 6CAP H87 196 1.165 3.211 -0.781 - 6CAP H88 197 1.133 3.102 -0.635 - 4.32503 4.32503 4.32503 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186000.0 - 197 - 1TET C1 1 0.923 3.329 0.405 - 1TET O1 2 0.891 3.450 0.399 - 1TET C2 3 1.051 3.291 0.344 - 1TET C3 4 1.158 3.385 0.318 - 1TET C4 5 1.277 3.350 0.265 - 1TET C5 6 1.296 3.213 0.227 - 1TET C6 7 1.421 3.191 0.149 - 1TET C7 8 1.496 3.072 0.158 - 1TET C8 9 1.594 3.045 0.061 - 1TET C9 10 1.640 3.142 -0.033 - 1TET O2 11 1.754 3.117 -0.109 - 1TET C10 12 1.812 3.222 -0.190 - 1TET C11 13 1.573 3.267 -0.028 - 1TET C12 14 1.462 3.290 0.053 - 1TET C13 15 1.472 2.971 0.270 - 1TET C14 16 1.451 3.018 0.402 - 1TET C15 17 1.430 2.929 0.506 - 1TET C16 18 1.430 2.789 0.481 - 1TET C17 19 1.452 2.741 0.352 - 1TET C18 20 1.479 2.833 0.249 - 1TET C19 21 1.439 2.593 0.335 - 1TET N1 22 1.569 2.528 0.310 - 1TET C20 23 1.347 2.560 0.219 - 1TET C21 24 1.192 3.121 0.250 - 1TET C22 25 1.075 3.166 0.303 - 1TET H1 26 1.142 3.489 0.347 - 1TET H2 27 1.350 3.429 0.255 - 1TET H3 28 1.654 2.954 0.058 - 1TET H4 29 1.733 3.257 -0.258 - 1TET H5 30 1.890 3.184 -0.256 - 1TET H6 31 1.854 3.299 -0.124 - 1TET H7 32 1.604 3.331 -0.111 - 1TET H8 33 1.406 3.380 0.032 - 1TET H9 34 1.451 3.124 0.424 - 1TET H10 35 1.422 2.965 0.608 - 1TET H11 36 1.416 2.722 0.564 - 1TET H12 37 1.496 2.801 0.147 - 1TET H13 38 1.392 2.544 0.419 - 1TET H14 39 1.603 2.537 0.214 - 1TET H15 40 1.390 2.592 0.122 - 1TET H16 41 1.248 2.607 0.229 - 1TET H17 42 1.325 2.453 0.227 - 1TET H18 43 1.197 3.016 0.223 - 1TET H19 44 0.991 3.099 0.319 - 2TET C23 45 1.629 2.448 0.402 - 2TET O3 46 1.585 2.421 0.513 - 2TET C24 47 1.765 2.403 0.366 - 2TET C25 48 1.796 2.366 0.233 - 2TET C26 49 1.923 2.318 0.199 - 2TET C27 50 2.028 2.334 0.286 - 2TET C28 51 2.160 2.286 0.239 - 2TET C29 52 2.222 2.324 0.117 - 2TET C30 53 2.351 2.274 0.083 - 2TET C31 54 2.415 2.179 0.162 - 2TET O4 55 2.537 2.133 0.119 - 2TET C32 56 2.626 2.078 0.210 - 2TET C33 57 2.353 2.144 0.280 - 2TET C34 58 2.228 2.200 0.315 - 2TET C35 59 2.163 2.422 0.021 - 2TET C36 60 2.170 2.395 -0.118 - 2TET C37 61 2.125 2.489 -0.208 - 2TET C38 62 2.051 2.597 -0.164 - 2TET C39 63 2.027 2.620 -0.031 - 2TET C40 64 2.092 2.534 0.062 - 2TET C41 65 1.940 2.740 0.020 - 2TET N2 66 1.819 2.759 -0.062 - 2TET C42 67 2.014 2.876 0.009 - 2TET C43 68 2.005 2.377 0.418 - 2TET C44 69 1.873 2.404 0.457 - 2TET H20 70 1.719 2.361 0.156 - 2TET H21 71 1.932 2.279 0.098 - 2TET H22 72 2.398 2.311 -0.008 - 2TET H23 73 2.584 1.982 0.243 - 2TET H24 74 2.648 2.143 0.296 - 2TET H25 75 2.727 2.069 0.167 - 2TET H26 76 2.405 2.075 0.344 - 2TET H27 77 2.187 2.183 0.414 - 2TET H28 78 2.214 2.303 -0.155 - 2TET H29 79 2.129 2.473 -0.314 - 2TET H30 80 2.023 2.662 -0.246 - 2TET H31 81 2.085 2.551 0.168 - 2TET H32 82 1.909 2.715 0.123 - 2TET H33 83 1.819 2.821 -0.143 - 2TET H34 84 2.100 2.869 0.077 - 2TET H35 85 1.952 2.963 0.034 - 2TET H36 86 2.048 2.895 -0.093 - 2TET H37 87 2.091 2.385 0.484 - 2TET H38 88 1.849 2.431 0.560 - 3TET C45 89 1.696 2.698 -0.035 - 3TET O5 90 1.693 2.624 0.062 - 3TET C46 91 1.583 2.708 -0.121 - 3TET C47 92 1.477 2.608 -0.125 - 3TET C48 93 1.375 2.622 -0.221 - 3TET C49 94 1.365 2.732 -0.306 - 3TET C50 95 1.250 2.754 -0.394 - 3TET C51 96 1.247 2.825 -0.524 - 3TET C52 97 1.125 2.845 -0.583 - 3TET C53 98 1.003 2.817 -0.527 - 3TET O6 99 0.894 2.868 -0.590 - 3TET C54 100 0.768 2.830 -0.532 - 3TET C55 101 1.009 2.759 -0.397 - 3TET C56 102 1.128 2.721 -0.336 - 3TET C57 103 1.364 2.866 -0.597 - 3TET C58 104 1.458 2.772 -0.632 - 3TET C59 105 1.577 2.804 -0.695 - 3TET C60 106 1.598 2.935 -0.731 - 3TET C61 107 1.506 3.032 -0.705 - 3TET C62 108 1.391 3.000 -0.631 - 3TET C63 109 1.536 3.178 -0.751 - 3TET N3 110 1.497 3.267 -0.643 - 3TET C64 111 1.449 3.212 -0.865 - 3TET C65 112 1.461 2.835 -0.294 - 3TET C66 113 1.572 2.820 -0.206 - 3TET H39 114 1.484 2.524 -0.056 - 3TET H40 115 1.296 2.548 -0.224 - 3TET H41 116 1.121 2.884 -0.684 - 3TET H42 117 0.689 2.846 -0.606 - 3TET H43 118 0.746 2.891 -0.444 - 3TET H44 119 0.761 2.724 -0.507 - 3TET H45 120 0.918 2.744 -0.340 - 3TET H46 121 1.114 2.670 -0.242 - 3TET H47 122 1.439 2.668 -0.609 - 3TET H48 123 1.642 2.719 -0.711 - 3TET H49 124 1.684 2.959 -0.794 - 3TET H50 125 1.327 3.081 -0.599 - 3TET H51 126 1.641 3.190 -0.779 - 3TET H52 127 1.397 3.291 -0.638 - 3TET H53 128 1.476 3.311 -0.901 - 3TET H54 129 1.340 3.200 -0.851 - 3TET H55 130 1.470 3.145 -0.949 - 3TET H56 131 1.456 2.923 -0.358 - 3TET H57 132 1.648 2.898 -0.204 - 4TET C67 133 1.588 3.303 -0.544 - 4TET O7 134 1.704 3.268 -0.555 - 4TET C68 135 1.545 3.392 -0.438 - 4TET C69 136 1.620 3.502 -0.393 - 4TET C70 137 1.579 3.573 -0.286 - 4TET C71 138 1.463 3.546 -0.209 - 4TET C72 139 1.425 3.623 -0.100 - 4TET C73 140 1.290 3.675 -0.072 - 4TET C74 141 1.271 3.738 0.057 - 4TET C75 142 1.364 3.753 0.157 - 4TET O8 143 1.323 3.813 0.276 - 4TET C76 144 1.399 3.779 0.396 - 4TET C77 145 1.496 3.698 0.129 - 4TET C78 146 1.521 3.636 0.004 - 4TET C79 147 1.183 3.667 -0.173 - 4TET C80 148 1.059 3.633 -0.130 - 4TET C81 149 0.951 3.638 -0.223 - 4TET C82 150 0.977 3.662 -0.357 - 4TET C83 151 1.108 3.694 -0.403 - 4TET C84 152 1.208 3.703 -0.311 - 4TET C85 153 1.123 3.701 -0.555 - 4TET N4 154 1.191 3.578 -0.584 - 4TET C86 155 1.212 3.823 -0.607 - 4TET C87 156 1.379 3.442 -0.260 - 4TET C88 157 1.416 3.364 -0.377 - 4TET H58 158 1.712 3.524 -0.447 - 4TET H59 159 1.646 3.645 -0.240 - 4TET H60 160 1.173 3.776 0.085 - 4TET H61 161 1.486 3.845 0.402 - 4TET H62 162 1.419 3.672 0.409 - 4TET H63 163 1.337 3.806 0.483 - 4TET H64 164 1.574 3.694 0.205 - 4TET H65 165 1.623 3.596 0.002 - 4TET H66 166 1.038 3.618 -0.024 - 4TET H67 167 0.847 3.632 -0.191 - 4TET H68 168 0.896 3.674 -0.427 - 4TET H69 169 1.308 3.736 -0.335 - 4TET H70 170 1.025 3.705 -0.605 - 4TET H71 171 1.291 3.571 -0.570 - 4TET H72 172 1.319 3.819 -0.582 - 4TET H73 173 1.170 3.915 -0.565 - 4TET H74 174 1.203 3.816 -0.715 - 4TET H75 175 1.282 3.424 -0.216 - 4TET H76 176 1.352 3.286 -0.414 - 5CAP C89 177 0.705 3.266 0.481 - 5CAP O9 178 0.845 3.234 0.456 - 5CAP H77 179 0.663 3.173 0.521 - 5CAP H78 180 0.659 3.297 0.386 - 5CAP H79 181 0.693 3.345 0.555 - 6CAP C90 182 0.956 3.234 -0.528 - 6CAP C91 183 0.920 3.332 -0.637 - 6CAP C92 184 0.777 3.384 -0.628 - 6CAP C93 185 0.921 3.273 -0.779 - 6CAP O10 186 0.990 3.454 -0.621 - 6CAP C94 187 1.127 3.461 -0.621 - 6CAP O11 188 1.204 3.373 -0.650 - 6CAP H80 189 0.953 3.287 -0.432 - 6CAP H81 190 1.056 3.193 -0.545 - 6CAP H82 191 0.881 3.155 -0.528 - 6CAP H83 192 0.710 3.298 -0.631 - 6CAP H84 193 0.751 3.457 -0.704 - 6CAP H85 194 0.761 3.435 -0.532 - 6CAP H86 195 0.844 3.195 -0.787 - 6CAP H87 196 0.906 3.347 -0.859 - 6CAP H88 197 1.016 3.221 -0.792 - 4.34334 4.34334 4.34334 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190000.0 - 197 - 1TET C1 1 2.106 3.559 -0.027 - 1TET O1 2 2.090 3.570 -0.151 - 1TET C2 3 1.991 3.559 0.066 - 1TET C3 4 1.866 3.503 0.029 - 1TET C4 5 1.763 3.474 0.123 - 1TET C5 6 1.784 3.503 0.259 - 1TET C6 7 1.679 3.465 0.357 - 1TET C7 8 1.599 3.351 0.358 - 1TET C8 9 1.499 3.326 0.452 - 1TET C9 10 1.462 3.418 0.552 - 1TET O2 11 1.373 3.403 0.652 - 1TET C10 12 1.280 3.296 0.638 - 1TET C11 13 1.542 3.533 0.557 - 1TET C12 14 1.645 3.558 0.461 - 1TET C13 15 1.636 3.234 0.269 - 1TET C14 16 1.761 3.170 0.265 - 1TET C15 17 1.777 3.054 0.185 - 1TET C16 18 1.669 3.001 0.104 - 1TET C17 19 1.551 3.075 0.103 - 1TET C18 20 1.535 3.185 0.184 - 1TET C19 21 1.442 3.037 0.003 - 1TET N1 22 1.403 2.901 0.017 - 1TET C20 23 1.492 3.068 -0.131 - 1TET C21 24 1.909 3.563 0.299 - 1TET C22 25 2.010 3.587 0.206 - 1TET H1 26 1.857 3.471 -0.075 - 1TET H2 27 1.669 3.431 0.090 - 1TET H3 28 1.448 3.230 0.443 - 1TET H4 29 1.325 3.197 0.626 - 1TET H5 30 1.209 3.306 0.555 - 1TET H6 31 1.219 3.293 0.729 - 1TET H7 32 1.520 3.603 0.637 - 1TET H8 33 1.691 3.656 0.463 - 1TET H9 34 1.843 3.204 0.327 - 1TET H10 35 1.869 2.997 0.197 - 1TET H11 36 1.677 2.913 0.042 - 1TET H12 37 1.446 3.248 0.179 - 1TET H13 38 1.350 3.094 0.020 - 1TET H14 39 1.467 2.831 -0.022 - 1TET H15 40 1.530 3.171 -0.131 - 1TET H16 41 1.405 3.072 -0.197 - 1TET H17 42 1.570 3.002 -0.168 - 1TET H18 43 1.930 3.582 0.404 - 1TET H19 44 2.098 3.641 0.237 - 2TET C23 45 1.333 2.852 0.126 - 2TET O3 46 1.281 2.926 0.205 - 2TET C24 47 1.338 2.713 0.163 - 2TET C25 48 1.321 2.614 0.069 - 2TET C26 49 1.328 2.476 0.099 - 2TET C27 50 1.358 2.435 0.234 - 2TET C28 51 1.361 2.292 0.262 - 2TET C29 52 1.431 2.193 0.185 - 2TET C30 53 1.428 2.061 0.229 - 2TET C31 54 1.346 2.021 0.333 - 2TET O4 55 1.329 1.887 0.375 - 2TET C32 56 1.455 1.808 0.372 - 2TET C33 57 1.276 2.114 0.401 - 2TET C34 58 1.283 2.250 0.368 - 2TET C35 59 1.526 2.213 0.066 - 2TET C36 60 1.531 2.121 -0.040 - 2TET C37 61 1.623 2.151 -0.154 - 2TET C38 62 1.694 2.268 -0.153 - 2TET C39 63 1.679 2.362 -0.050 - 2TET C40 64 1.605 2.331 0.063 - 2TET C41 65 1.765 2.485 -0.045 - 2TET N2 66 1.757 2.546 -0.175 - 2TET C42 67 1.909 2.454 -0.019 - 2TET C43 68 1.367 2.534 0.332 - 2TET C44 69 1.367 2.670 0.298 - 2TET H20 70 1.296 2.637 -0.034 - 2TET H21 71 1.310 2.405 0.019 - 2TET H22 72 1.491 1.983 0.188 - 2TET H23 73 1.444 1.732 0.450 - 2TET H24 74 1.543 1.873 0.386 - 2TET H25 75 1.465 1.761 0.274 - 2TET H26 76 1.212 2.079 0.481 - 2TET H27 77 1.227 2.318 0.430 - 2TET H28 78 1.472 2.031 -0.043 - 2TET H29 79 1.639 2.084 -0.237 - 2TET H30 80 1.758 2.284 -0.239 - 2TET H31 81 1.611 2.400 0.146 - 2TET H32 82 1.721 2.560 0.023 - 2TET H33 83 1.815 2.503 -0.248 - 2TET H34 84 1.952 2.402 -0.105 - 2TET H35 85 1.912 2.390 0.071 - 2TET H36 86 1.971 2.537 0.013 - 2TET H37 87 1.391 2.499 0.432 - 2TET H38 88 1.379 2.741 0.380 - 3TET C45 89 1.666 2.643 -0.209 - 3TET O5 90 1.593 2.690 -0.117 - 3TET C46 91 1.633 2.665 -0.352 - 3TET C47 92 1.544 2.764 -0.390 - 3TET C48 93 1.508 2.790 -0.526 - 3TET C49 94 1.559 2.705 -0.626 - 3TET C50 95 1.514 2.713 -0.767 - 3TET C51 96 1.504 2.842 -0.834 - 3TET C52 97 1.454 2.845 -0.960 - 3TET C53 98 1.428 2.730 -1.031 - 3TET O6 99 1.383 2.749 -1.159 - 3TET C54 100 1.413 2.650 -1.261 - 3TET C55 101 1.441 2.608 -0.975 - 3TET C56 102 1.490 2.598 -0.838 - 3TET C57 103 1.560 2.961 -0.772 - 3TET C58 104 1.696 2.963 -0.735 - 3TET C59 105 1.749 3.081 -0.687 - 3TET C60 106 1.674 3.199 -0.678 - 3TET C61 107 1.536 3.199 -0.704 - 3TET C62 108 1.478 3.077 -0.749 - 3TET C63 109 1.453 3.328 -0.700 - 3TET N3 110 1.438 3.367 -0.560 - 3TET C64 111 1.311 3.325 -0.747 - 3TET C65 112 1.652 2.607 -0.589 - 3TET C66 113 1.685 2.586 -0.455 - 3TET H39 114 1.504 2.825 -0.309 - 3TET H40 115 1.431 2.864 -0.545 - 3TET H41 116 1.448 2.943 -1.006 - 3TET H42 117 1.390 2.692 -1.359 - 3TET H43 118 1.357 2.558 -1.247 - 3TET H44 119 1.520 2.625 -1.259 - 3TET H45 120 1.411 2.520 -1.032 - 3TET H46 121 1.490 2.500 -0.793 - 3TET H47 122 1.760 2.876 -0.744 - 3TET H48 123 1.854 3.081 -0.659 - 3TET H49 124 1.712 3.288 -0.630 - 3TET H50 125 1.376 3.063 -0.781 - 3TET H51 126 1.513 3.403 -0.753 - 3TET H52 127 1.409 3.292 -0.498 - 3TET H53 128 1.307 3.265 -0.839 - 3TET H54 129 1.286 3.429 -0.766 - 3TET H55 130 1.240 3.284 -0.674 - 3TET H56 131 1.692 2.529 -0.653 - 3TET H57 132 1.740 2.498 -0.425 - 4TET C67 133 1.429 3.496 -0.519 - 4TET O7 134 1.445 3.589 -0.602 - 4TET C68 135 1.419 3.533 -0.374 - 4TET C69 136 1.372 3.655 -0.341 - 4TET C70 137 1.350 3.688 -0.207 - 4TET C71 138 1.389 3.599 -0.106 - 4TET C72 139 1.390 3.640 0.036 - 4TET C73 140 1.314 3.587 0.142 - 4TET C74 141 1.328 3.635 0.271 - 4TET C75 142 1.397 3.752 0.300 - 4TET O8 143 1.396 3.807 0.429 - 4TET C76 144 1.480 3.917 0.458 - 4TET C77 145 1.460 3.809 0.189 - 4TET C78 146 1.468 3.754 0.064 - 4TET C79 147 1.229 3.470 0.116 - 4TET C80 148 1.220 3.372 0.218 - 4TET C81 149 1.137 3.258 0.204 - 4TET C82 150 1.065 3.242 0.084 - 4TET C83 151 1.082 3.326 -0.023 - 4TET C84 152 1.153 3.442 -0.004 - 4TET C85 153 1.001 3.302 -0.158 - 4TET N4 154 1.089 3.313 -0.269 - 4TET C86 155 0.876 3.388 -0.186 - 4TET C87 156 1.436 3.469 -0.140 - 4TET C88 157 1.460 3.439 -0.274 - 4TET H58 158 1.331 3.726 -0.411 - 4TET H59 159 1.304 3.785 -0.195 - 4TET H60 160 1.270 3.593 0.352 - 4TET H61 161 1.445 4.003 0.401 - 4TET H62 162 1.583 3.896 0.428 - 4TET H63 163 1.478 3.939 0.566 - 4TET H64 164 1.503 3.908 0.194 - 4TET H65 165 1.531 3.796 -0.014 - 4TET H66 166 1.263 3.378 0.317 - 4TET H67 167 1.127 3.184 0.282 - 4TET H68 168 1.000 3.156 0.079 - 4TET H69 169 1.158 3.516 -0.082 - 4TET H70 170 0.966 3.200 -0.151 - 4TET H71 171 1.151 3.392 -0.277 - 4TET H72 172 0.811 3.343 -0.262 - 4TET H73 173 0.905 3.489 -0.215 - 4TET H74 174 0.814 3.391 -0.097 - 4TET H75 175 1.472 3.398 -0.066 - 4TET H76 176 1.506 3.345 -0.300 - 5CAP C89 177 2.339 3.503 -0.042 - 5CAP O9 178 2.232 3.563 0.034 - 5CAP H77 179 2.328 3.395 -0.038 - 5CAP H78 180 2.436 3.531 -0.000 - 5CAP H79 181 2.334 3.529 -0.148 - 6CAP C90 182 1.186 2.900 -0.392 - 6CAP C91 183 1.069 2.986 -0.437 - 6CAP C92 184 0.941 2.896 -0.423 - 6CAP C93 185 1.081 3.033 -0.579 - 6CAP O10 186 1.053 3.089 -0.336 - 6CAP C94 187 1.132 3.199 -0.340 - 6CAP O11 188 1.232 3.218 -0.404 - 6CAP H80 189 1.280 2.955 -0.400 - 6CAP H81 190 1.192 2.814 -0.460 - 6CAP H82 191 1.173 2.862 -0.291 - 6CAP H83 192 0.929 2.859 -0.321 - 6CAP H84 193 0.944 2.811 -0.491 - 6CAP H85 194 0.853 2.960 -0.439 - 6CAP H86 195 1.057 2.945 -0.639 - 6CAP H87 196 1.014 3.117 -0.600 - 6CAP H88 197 1.179 3.068 -0.613 - 4.35410 4.35410 4.35410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200000.0 - 197 - 1TET C1 1 1.943 2.924 0.535 - 1TET O1 2 2.002 2.873 0.442 - 1TET C2 3 1.798 2.897 0.551 - 1TET C3 4 1.730 2.789 0.485 - 1TET C4 5 1.593 2.768 0.511 - 1TET C5 6 1.517 2.851 0.592 - 1TET C6 7 1.376 2.828 0.611 - 1TET C7 8 1.312 2.815 0.744 - 1TET C8 9 1.169 2.810 0.746 - 1TET C9 10 1.089 2.810 0.641 - 1TET O2 11 0.947 2.813 0.640 - 1TET C10 12 0.889 2.715 0.734 - 1TET C11 13 1.152 2.822 0.514 - 1TET C12 14 1.288 2.827 0.508 - 1TET C13 15 1.392 2.802 0.866 - 1TET C14 16 1.354 2.875 0.981 - 1TET C15 17 1.424 2.855 1.098 - 1TET C16 18 1.545 2.776 1.102 - 1TET C17 19 1.584 2.708 0.987 - 1TET C18 20 1.503 2.716 0.873 - 1TET C19 21 1.713 2.629 0.999 - 1TET N1 22 1.760 2.578 0.873 - 1TET C20 23 1.700 2.517 1.103 - 1TET C21 24 1.580 2.958 0.653 - 1TET C22 25 1.716 2.979 0.643 - 1TET H1 26 1.793 2.725 0.424 - 1TET H2 27 1.533 2.695 0.459 - 1TET H3 28 1.121 2.808 0.844 - 1TET H4 29 0.942 2.621 0.717 - 1TET H5 30 0.785 2.697 0.706 - 1TET H6 31 0.907 2.740 0.839 - 1TET H7 32 1.089 2.820 0.425 - 1TET H8 33 1.332 2.832 0.409 - 1TET H9 34 1.263 2.935 0.974 - 1TET H10 35 1.390 2.898 1.192 - 1TET H11 36 1.598 2.771 1.197 - 1TET H12 37 1.531 2.661 0.784 - 1TET H13 38 1.794 2.694 1.032 - 1TET H14 39 1.704 2.504 0.828 - 1TET H15 40 1.619 2.453 1.069 - 1TET H16 41 1.677 2.559 1.202 - 1TET H17 42 1.793 2.461 1.109 - 1TET H18 43 1.523 3.031 0.711 - 1TET H19 44 1.750 3.064 0.702 - 2TET C23 45 1.878 2.617 0.804 - 2TET O3 46 1.955 2.694 0.858 - 2TET C24 47 1.918 2.557 0.667 - 2TET C25 48 2.043 2.592 0.614 - 2TET C26 49 2.077 2.550 0.489 - 2TET C27 50 1.989 2.470 0.407 - 2TET C28 51 2.039 2.411 0.283 - 2TET C29 52 1.977 2.427 0.154 - 2TET C30 53 2.039 2.374 0.033 - 2TET C31 54 2.162 2.312 0.048 - 2TET O4 55 2.221 2.263 -0.063 - 2TET C32 56 2.357 2.311 -0.079 - 2TET C33 57 2.213 2.284 0.177 - 2TET C34 58 2.154 2.330 0.287 - 2TET C35 59 1.847 2.494 0.138 - 2TET C36 60 1.840 2.633 0.157 - 2TET C37 61 1.724 2.703 0.135 - 2TET C38 62 1.609 2.634 0.095 - 2TET C39 63 1.611 2.495 0.068 - 2TET C40 64 1.731 2.429 0.094 - 2TET C41 65 1.480 2.433 0.013 - 2TET N2 66 1.439 2.512 -0.104 - 2TET C42 67 1.371 2.430 0.117 - 2TET C43 68 1.861 2.446 0.454 - 2TET C44 69 1.826 2.481 0.589 - 2TET H20 70 2.114 2.654 0.667 - 2TET H21 71 2.178 2.565 0.453 - 2TET H22 72 1.990 2.394 -0.062 - 2TET H23 73 2.386 2.290 -0.183 - 2TET H24 74 2.424 2.259 -0.009 - 2TET H25 75 2.363 2.417 -0.051 - 2TET H26 76 2.311 2.239 0.196 - 2TET H27 77 2.191 2.303 0.386 - 2TET H28 78 1.926 2.693 0.185 - 2TET H29 79 1.719 2.805 0.169 - 2TET H30 80 1.516 2.692 0.095 - 2TET H31 81 1.739 2.322 0.076 - 2TET H32 82 1.501 2.334 -0.030 - 2TET H33 83 1.469 2.609 -0.113 - 2TET H34 84 1.403 2.382 0.211 - 2TET H35 85 1.287 2.376 0.075 - 2TET H36 86 1.339 2.532 0.134 - 2TET H37 87 1.783 2.411 0.387 - 2TET H38 88 1.724 2.458 0.619 - 3TET C45 89 1.415 2.454 -0.228 - 3TET O5 90 1.418 2.330 -0.245 - 3TET C46 91 1.370 2.535 -0.341 - 3TET C47 92 1.342 2.481 -0.472 - 3TET C48 93 1.303 2.557 -0.581 - 3TET C49 94 1.281 2.694 -0.568 - 3TET C50 95 1.239 2.772 -0.687 - 3TET C51 96 1.325 2.858 -0.753 - 3TET C52 97 1.287 2.923 -0.874 - 3TET C53 98 1.157 2.902 -0.931 - 3TET O6 99 1.120 2.950 -1.055 - 3TET C54 100 1.223 2.949 -1.156 - 3TET C55 101 1.063 2.828 -0.855 - 3TET C56 102 1.107 2.763 -0.741 - 3TET C57 103 1.465 2.883 -0.714 - 3TET C58 104 1.560 2.787 -0.705 - 3TET C59 105 1.690 2.816 -0.676 - 3TET C60 106 1.735 2.952 -0.670 - 3TET C61 107 1.643 3.058 -0.684 - 3TET C62 108 1.509 3.022 -0.698 - 3TET C63 109 1.689 3.201 -0.677 - 3TET N3 110 1.616 3.279 -0.580 - 3TET C64 111 1.671 3.269 -0.815 - 3TET C65 112 1.301 2.750 -0.441 - 3TET C66 113 1.346 2.677 -0.331 - 3TET H39 114 1.354 2.373 -0.480 - 3TET H40 115 1.300 2.509 -0.678 - 3TET H41 116 1.355 2.983 -0.933 - 3TET H42 117 1.317 2.999 -1.133 - 3TET H43 118 1.184 3.005 -1.242 - 3TET H44 119 1.238 2.850 -1.200 - 3TET H45 120 0.962 2.815 -0.891 - 3TET H46 121 1.025 2.706 -0.698 - 3TET H47 122 1.531 2.684 -0.714 - 3TET H48 123 1.761 2.737 -0.654 - 3TET H49 124 1.842 2.971 -0.653 - 3TET H50 125 1.443 3.106 -0.715 - 3TET H51 126 1.790 3.204 -0.636 - 3TET H52 127 1.528 3.239 -0.546 - 3TET H53 128 1.715 3.206 -0.893 - 3TET H54 129 1.731 3.359 -0.825 - 3TET H55 130 1.563 3.282 -0.825 - 3TET H56 131 1.294 2.857 -0.422 - 3TET H57 132 1.358 2.728 -0.236 - 4TET C67 133 1.643 3.409 -0.542 - 4TET O7 134 1.749 3.455 -0.569 - 4TET C68 135 1.546 3.494 -0.466 - 4TET C69 136 1.567 3.632 -0.443 - 4TET C70 137 1.472 3.715 -0.385 - 4TET C71 138 1.350 3.661 -0.351 - 4TET C72 139 1.239 3.755 -0.309 - 4TET C73 140 1.184 3.855 -0.397 - 4TET C74 141 1.102 3.946 -0.344 - 4TET C75 142 1.064 3.948 -0.209 - 4TET O8 143 0.993 4.059 -0.163 - 4TET C76 144 1.037 4.121 -0.045 - 4TET C77 145 1.111 3.844 -0.126 - 4TET C78 146 1.196 3.747 -0.179 - 4TET C79 147 1.220 3.868 -0.542 - 4TET C80 148 1.249 3.989 -0.592 - 4TET C81 149 1.289 4.006 -0.730 - 4TET C82 150 1.306 3.892 -0.807 - 4TET C83 151 1.270 3.768 -0.755 - 4TET C84 152 1.226 3.753 -0.625 - 4TET C85 153 1.283 3.654 -0.854 - 4TET N4 154 1.143 3.622 -0.881 - 4TET C86 155 1.363 3.539 -0.792 - 4TET C87 156 1.328 3.525 -0.357 - 4TET C88 157 1.426 3.441 -0.423 - 4TET H58 158 1.654 3.684 -0.481 - 4TET H59 159 1.490 3.822 -0.377 - 4TET H60 160 1.065 4.028 -0.404 - 4TET H61 161 1.147 4.120 -0.040 - 4TET H62 162 0.997 4.071 0.043 - 4TET H63 163 0.999 4.223 -0.035 - 4TET H64 164 1.074 3.832 -0.024 - 4TET H65 165 1.242 3.673 -0.113 - 4TET H66 166 1.247 4.080 -0.533 - 4TET H67 167 1.303 4.104 -0.772 - 4TET H68 168 1.330 3.904 -0.912 - 4TET H69 169 1.199 3.658 -0.581 - 4TET H70 170 1.333 3.694 -0.942 - 4TET H71 171 1.075 3.622 -0.806 - 4TET H72 172 1.309 3.492 -0.709 - 4TET H73 173 1.454 3.584 -0.753 - 4TET H74 174 1.374 3.460 -0.867 - 4TET H75 175 1.233 3.479 -0.330 - 4TET H76 176 1.394 3.339 -0.443 - 5CAP C89 177 2.098 3.084 0.571 - 5CAP O9 178 2.005 2.997 0.626 - 5CAP H77 179 2.054 3.157 0.502 - 5CAP H78 180 2.183 3.039 0.519 - 5CAP H79 181 2.139 3.137 0.658 - 6CAP C90 182 0.935 3.514 -1.239 - 6CAP C91 183 0.874 3.617 -1.141 - 6CAP C92 184 0.736 3.568 -1.104 - 6CAP C93 185 0.873 3.757 -1.203 - 6CAP O10 186 0.952 3.617 -1.014 - 6CAP C94 187 1.086 3.637 -1.008 - 6CAP O11 188 1.154 3.673 -1.102 - 6CAP H80 189 1.030 3.556 -1.273 - 6CAP H81 190 0.883 3.508 -1.335 - 6CAP H82 191 0.953 3.420 -1.185 - 6CAP H83 192 0.747 3.478 -1.043 - 6CAP H84 193 0.677 3.542 -1.193 - 6CAP H85 194 0.682 3.644 -1.046 - 6CAP H86 195 0.793 3.756 -1.278 - 6CAP H87 196 0.860 3.837 -1.128 - 6CAP H88 197 0.972 3.771 -1.248 - 4.35625 4.35625 4.35625 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208000.0 - 197 - 1TET C1 1 1.618 2.989 -0.011 - 1TET O1 2 1.610 2.902 -0.094 - 1TET C2 3 1.506 3.005 0.083 - 1TET C3 4 1.375 2.956 0.052 - 1TET C4 5 1.264 2.974 0.137 - 1TET C5 6 1.274 3.050 0.257 - 1TET C6 7 1.152 3.081 0.337 - 1TET C7 8 1.142 3.074 0.480 - 1TET C8 9 1.014 3.115 0.536 - 1TET C9 10 0.905 3.166 0.464 - 1TET O2 11 0.799 3.215 0.533 - 1TET C10 12 0.711 3.295 0.456 - 1TET C11 13 0.923 3.163 0.329 - 1TET C12 14 1.043 3.117 0.262 - 1TET C13 15 1.244 3.026 0.570 - 1TET C14 16 1.275 3.097 0.687 - 1TET C15 17 1.366 3.044 0.779 - 1TET C16 18 1.433 2.926 0.751 - 1TET C17 19 1.406 2.854 0.635 - 1TET C18 20 1.313 2.906 0.544 - 1TET C19 21 1.484 2.728 0.614 - 1TET N1 22 1.590 2.752 0.515 - 1TET C20 23 1.397 2.620 0.557 - 1TET C21 24 1.397 3.094 0.294 - 1TET C22 25 1.508 3.082 0.206 - 1TET H1 26 1.370 2.899 -0.040 - 1TET H2 27 1.169 2.929 0.109 - 1TET H3 28 0.997 3.114 0.644 - 1TET H4 29 0.655 3.240 0.379 - 1TET H5 30 0.778 3.368 0.407 - 1TET H6 31 0.637 3.359 0.504 - 1TET H7 32 0.849 3.204 0.259 - 1TET H8 33 1.032 3.117 0.153 - 1TET H9 34 1.235 3.198 0.704 - 1TET H10 35 1.400 3.096 0.869 - 1TET H11 36 1.504 2.889 0.825 - 1TET H12 37 1.286 2.851 0.456 - 1TET H13 38 1.534 2.695 0.706 - 1TET H14 39 1.571 2.808 0.432 - 1TET H15 40 1.374 2.634 0.451 - 1TET H16 41 1.306 2.619 0.617 - 1TET H17 42 1.444 2.520 0.564 - 1TET H18 43 1.413 3.153 0.385 - 1TET H19 44 1.604 3.128 0.230 - 2TET C23 45 1.720 2.711 0.529 - 2TET O3 46 1.756 2.634 0.623 - 2TET C24 47 1.821 2.746 0.430 - 2TET C25 48 1.929 2.660 0.397 - 2TET C26 49 2.012 2.694 0.290 - 2TET C27 50 1.999 2.817 0.223 - 2TET C28 51 2.076 2.848 0.106 - 2TET C29 52 2.071 2.771 -0.014 - 2TET C30 53 2.164 2.806 -0.112 - 2TET C31 54 2.257 2.909 -0.098 - 2TET O4 55 2.361 2.942 -0.187 - 2TET C32 56 2.346 2.883 -0.320 - 2TET C33 57 2.259 2.983 0.015 - 2TET C34 58 2.172 2.949 0.117 - 2TET C35 59 1.976 2.664 -0.037 - 2TET C36 60 2.015 2.549 -0.111 - 2TET C37 61 1.922 2.444 -0.137 - 2TET C38 62 1.793 2.452 -0.089 - 2TET C39 63 1.757 2.565 -0.009 - 2TET C40 64 1.844 2.674 0.013 - 2TET C41 65 1.618 2.554 0.060 - 2TET N2 66 1.530 2.607 -0.040 - 2TET C42 67 1.587 2.634 0.188 - 2TET C43 68 1.896 2.905 0.256 - 2TET C44 69 1.808 2.868 0.360 - 2TET H20 70 1.932 2.564 0.446 - 2TET H21 71 2.084 2.621 0.256 - 2TET H22 72 2.163 2.740 -0.199 - 2TET H23 73 2.342 2.773 -0.318 - 2TET H24 74 2.431 2.916 -0.379 - 2TET H25 75 2.254 2.918 -0.367 - 2TET H26 76 2.325 3.069 0.028 - 2TET H27 77 2.166 3.016 0.202 - 2TET H28 78 2.113 2.526 -0.151 - 2TET H29 79 1.956 2.357 -0.192 - 2TET H30 80 1.727 2.366 -0.098 - 2TET H31 81 1.813 2.767 0.060 - 2TET H32 82 1.595 2.449 0.085 - 2TET H33 83 1.562 2.693 -0.085 - 2TET H34 84 1.655 2.607 0.270 - 2TET H35 85 1.486 2.610 0.220 - 2TET H36 86 1.601 2.740 0.171 - 2TET H37 87 1.886 3.005 0.218 - 2TET H38 88 1.732 2.938 0.392 - 3TET C45 89 1.420 2.547 -0.096 - 3TET O5 90 1.383 2.438 -0.049 - 3TET C46 91 1.359 2.599 -0.218 - 3TET C47 92 1.390 2.725 -0.272 - 3TET C48 93 1.332 2.769 -0.387 - 3TET C49 94 1.238 2.694 -0.460 - 3TET C50 95 1.164 2.748 -0.576 - 3TET C51 96 1.233 2.813 -0.679 - 3TET C52 97 1.158 2.868 -0.790 - 3TET C53 98 1.017 2.852 -0.795 - 3TET O6 99 0.938 2.905 -0.898 - 3TET C54 100 1.003 2.967 -1.011 - 3TET C55 101 0.954 2.781 -0.688 - 3TET C56 102 1.031 2.726 -0.582 - 3TET C57 103 1.378 2.819 -0.701 - 3TET C58 104 1.457 2.702 -0.685 - 3TET C59 105 1.601 2.696 -0.682 - 3TET C60 106 1.661 2.821 -0.705 - 3TET C61 107 1.590 2.939 -0.728 - 3TET C62 108 1.450 2.935 -0.730 - 3TET C63 109 1.675 3.067 -0.734 - 3TET N3 110 1.650 3.137 -0.609 - 3TET C64 111 1.656 3.152 -0.859 - 3TET C65 112 1.210 2.563 -0.414 - 3TET C66 113 1.272 2.519 -0.293 - 3TET H39 114 1.463 2.793 -0.228 - 3TET H40 115 1.360 2.867 -0.425 - 3TET H41 116 1.211 2.923 -0.866 - 3TET H42 117 0.924 2.985 -1.084 - 3TET H43 118 1.080 2.901 -1.050 - 3TET H44 119 1.042 3.064 -0.980 - 3TET H45 120 0.851 2.748 -0.699 - 3TET H46 121 0.982 2.668 -0.504 - 3TET H47 122 1.402 2.610 -0.663 - 3TET H48 123 1.658 2.603 -0.674 - 3TET H49 124 1.768 2.829 -0.697 - 3TET H50 125 1.405 3.032 -0.745 - 3TET H51 126 1.781 3.039 -0.738 - 3TET H52 127 1.554 3.165 -0.592 - 3TET H53 128 1.558 3.202 -0.859 - 3TET H54 129 1.662 3.086 -0.946 - 3TET H55 130 1.738 3.223 -0.872 - 3TET H56 131 1.138 2.502 -0.469 - 3TET H57 132 1.256 2.416 -0.264 - 4TET C67 133 1.737 3.186 -0.517 - 4TET O7 134 1.857 3.173 -0.538 - 4TET C68 135 1.696 3.240 -0.390 - 4TET C69 136 1.774 3.331 -0.325 - 4TET C70 137 1.728 3.399 -0.211 - 4TET C71 138 1.609 3.359 -0.145 - 4TET C72 139 1.575 3.397 -0.003 - 4TET C73 140 1.445 3.421 0.041 - 4TET C74 141 1.419 3.442 0.179 - 4TET C75 142 1.530 3.455 0.266 - 4TET O8 143 1.511 3.473 0.399 - 4TET C76 144 1.390 3.529 0.443 - 4TET C77 145 1.658 3.429 0.217 - 4TET C78 146 1.680 3.402 0.082 - 4TET C79 147 1.319 3.420 -0.041 - 4TET C80 148 1.209 3.346 -0.005 - 4TET C81 149 1.097 3.358 -0.086 - 4TET C82 150 1.101 3.428 -0.211 - 4TET C83 151 1.217 3.493 -0.253 - 4TET C84 152 1.324 3.491 -0.167 - 4TET C85 153 1.221 3.552 -0.397 - 4TET N4 154 1.318 3.462 -0.464 - 4TET C86 155 1.278 3.693 -0.413 - 4TET C87 156 1.528 3.264 -0.214 - 4TET C88 157 1.566 3.204 -0.334 - 4TET H58 158 1.869 3.361 -0.366 - 4TET H59 159 1.775 3.489 -0.173 - 4TET H60 160 1.320 3.458 0.220 - 4TET H61 161 1.412 3.568 0.542 - 4TET H62 162 1.307 3.456 0.446 - 4TET H63 163 1.355 3.606 0.374 - 4TET H64 164 1.744 3.427 0.283 - 4TET H65 165 1.783 3.392 0.051 - 4TET H66 166 1.208 3.286 0.085 - 4TET H67 167 1.006 3.306 -0.060 - 4TET H68 168 1.010 3.433 -0.269 - 4TET H69 169 1.420 3.529 -0.199 - 4TET H70 170 1.124 3.553 -0.447 - 4TET H71 171 1.378 3.408 -0.401 - 4TET H72 172 1.273 3.718 -0.519 - 4TET H73 173 1.380 3.706 -0.376 - 4TET H74 174 1.213 3.765 -0.363 - 4TET H75 175 1.438 3.238 -0.161 - 4TET H76 176 1.507 3.125 -0.380 - 5CAP C89 177 1.831 3.053 -0.091 - 5CAP O9 178 1.726 3.066 0.005 - 5CAP H77 179 1.901 3.124 -0.046 - 5CAP H78 180 1.809 3.082 -0.195 - 5CAP H79 181 1.870 2.952 -0.094 - 6CAP C90 182 1.215 3.318 -0.883 - 6CAP C91 183 1.125 3.352 -0.759 - 6CAP C92 184 1.098 3.211 -0.696 - 6CAP C93 185 0.994 3.425 -0.803 - 6CAP O10 186 1.192 3.435 -0.664 - 6CAP C94 187 1.287 3.388 -0.577 - 6CAP O11 188 1.362 3.295 -0.593 - 6CAP H80 189 1.248 3.406 -0.939 - 6CAP H81 190 1.167 3.249 -0.952 - 6CAP H82 191 1.311 3.280 -0.845 - 6CAP H83 192 1.078 3.227 -0.589 - 6CAP H84 193 1.180 3.139 -0.710 - 6CAP H85 194 1.012 3.165 -0.747 - 6CAP H86 195 1.018 3.530 -0.826 - 6CAP H87 196 0.953 3.378 -0.892 - 6CAP H88 197 0.912 3.421 -0.730 - 4.33114 4.33114 4.33114 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212000.0 - 197 - 1TET C1 1 1.649 2.955 -0.021 - 1TET O1 2 1.660 2.854 -0.094 - 1TET C2 3 1.517 2.985 0.037 - 1TET C3 4 1.401 2.914 0.005 - 1TET C4 5 1.278 2.939 0.065 - 1TET C5 6 1.263 3.047 0.156 - 1TET C6 7 1.133 3.088 0.218 - 1TET C7 8 1.119 3.118 0.355 - 1TET C8 9 0.989 3.135 0.399 - 1TET C9 10 0.870 3.128 0.321 - 1TET O2 11 0.740 3.147 0.363 - 1TET C10 12 0.726 3.203 0.497 - 1TET C11 13 0.892 3.110 0.183 - 1TET C12 14 1.022 3.083 0.138 - 1TET C13 15 1.232 3.107 0.450 - 1TET C14 16 1.273 3.214 0.528 - 1TET C15 17 1.374 3.204 0.622 - 1TET C16 18 1.440 3.083 0.633 - 1TET C17 19 1.401 2.971 0.561 - 1TET C18 20 1.294 2.985 0.475 - 1TET C19 21 1.473 2.840 0.576 - 1TET N1 22 1.592 2.845 0.490 - 1TET C20 23 1.387 2.712 0.559 - 1TET C21 24 1.377 3.123 0.188 - 1TET C22 25 1.502 3.089 0.129 - 1TET H1 26 1.387 2.836 -0.070 - 1TET H2 27 1.191 2.880 0.036 - 1TET H3 28 0.988 3.152 0.507 - 1TET H4 29 0.620 3.221 0.515 - 1TET H5 30 0.785 3.293 0.521 - 1TET H6 31 0.761 3.126 0.566 - 1TET H7 32 0.816 3.119 0.106 - 1TET H8 33 1.033 3.066 0.032 - 1TET H9 34 1.204 3.297 0.529 - 1TET H10 35 1.385 3.293 0.683 - 1TET H11 36 1.517 3.070 0.710 - 1TET H12 37 1.255 2.904 0.414 - 1TET H13 38 1.503 2.834 0.680 - 1TET H14 39 1.587 2.887 0.397 - 1TET H15 40 1.337 2.713 0.463 - 1TET H16 41 1.312 2.706 0.639 - 1TET H17 42 1.458 2.629 0.570 - 1TET H18 43 1.374 3.205 0.260 - 1TET H19 44 1.587 3.148 0.164 - 2TET C23 45 1.714 2.788 0.526 - 2TET O3 46 1.726 2.723 0.631 - 2TET C24 47 1.820 2.794 0.422 - 2TET C25 48 1.909 2.688 0.411 - 2TET C26 49 2.008 2.692 0.311 - 2TET C27 50 2.011 2.794 0.216 - 2TET C28 51 2.113 2.796 0.104 - 2TET C29 52 2.123 2.697 -0.004 - 2TET C30 53 2.230 2.706 -0.090 - 2TET C31 54 2.320 2.816 -0.089 - 2TET O4 55 2.423 2.843 -0.175 - 2TET C32 56 2.485 2.727 -0.241 - 2TET C33 57 2.302 2.911 0.010 - 2TET C34 58 2.199 2.905 0.102 - 2TET C35 59 2.028 2.586 -0.011 - 2TET C36 60 2.079 2.458 -0.039 - 2TET C37 61 1.995 2.342 -0.026 - 2TET C38 62 1.866 2.354 0.016 - 2TET C39 63 1.811 2.479 0.041 - 2TET C40 64 1.891 2.593 0.025 - 2TET C41 65 1.662 2.494 0.076 - 2TET N2 66 1.600 2.540 -0.044 - 2TET C42 67 1.633 2.589 0.194 - 2TET C43 68 1.930 2.904 0.229 - 2TET C44 69 1.833 2.907 0.338 - 2TET H20 70 1.907 2.605 0.481 - 2TET H21 71 2.077 2.609 0.298 - 2TET H22 72 2.239 2.634 -0.171 - 2TET H23 73 2.525 2.653 -0.170 - 2TET H24 74 2.561 2.767 -0.309 - 2TET H25 75 2.410 2.672 -0.299 - 2TET H26 76 2.362 3.002 0.004 - 2TET H27 77 2.191 2.987 0.172 - 2TET H28 78 2.184 2.440 -0.059 - 2TET H29 79 2.032 2.240 -0.034 - 2TET H30 80 1.801 2.266 0.016 - 2TET H31 81 1.840 2.688 0.037 - 2TET H32 82 1.621 2.397 0.106 - 2TET H33 83 1.639 2.623 -0.088 - 2TET H34 84 1.666 2.690 0.174 - 2TET H35 85 1.680 2.550 0.286 - 2TET H36 86 1.525 2.591 0.207 - 2TET H37 87 1.940 2.991 0.165 - 2TET H38 88 1.766 2.992 0.338 - 3TET C45 89 1.507 2.468 -0.115 - 3TET O5 90 1.497 2.350 -0.089 - 3TET C46 91 1.420 2.536 -0.215 - 3TET C47 92 1.459 2.662 -0.271 - 3TET C48 93 1.372 2.724 -0.367 - 3TET C49 94 1.256 2.667 -0.413 - 3TET C50 95 1.172 2.733 -0.523 - 3TET C51 96 1.231 2.797 -0.636 - 3TET C52 97 1.146 2.870 -0.726 - 3TET C53 98 1.007 2.875 -0.715 - 3TET O6 99 0.936 2.964 -0.798 - 3TET C54 100 0.798 2.991 -0.765 - 3TET C55 101 0.951 2.799 -0.604 - 3TET C56 102 1.028 2.727 -0.516 - 3TET C57 103 1.377 2.801 -0.661 - 3TET C58 104 1.443 2.685 -0.713 - 3TET C59 105 1.576 2.697 -0.748 - 3TET C60 106 1.648 2.815 -0.728 - 3TET C61 107 1.586 2.920 -0.665 - 3TET C62 108 1.445 2.916 -0.640 - 3TET C63 109 1.663 3.049 -0.641 - 3TET N3 110 1.611 3.117 -0.520 - 3TET C64 111 1.655 3.127 -0.768 - 3TET C65 112 1.223 2.544 -0.356 - 3TET C66 113 1.303 2.479 -0.263 - 3TET H39 114 1.550 2.714 -0.245 - 3TET H40 115 1.403 2.824 -0.396 - 3TET H41 116 1.199 2.916 -0.809 - 3TET H42 117 0.773 3.080 -0.825 - 3TET H43 118 0.784 3.017 -0.659 - 3TET H44 119 0.730 2.907 -0.784 - 3TET H45 120 0.843 2.800 -0.590 - 3TET H46 121 0.994 2.667 -0.433 - 3TET H47 122 1.393 2.589 -0.729 - 3TET H48 123 1.628 2.615 -0.798 - 3TET H49 124 1.753 2.816 -0.757 - 3TET H50 125 1.391 3.004 -0.605 - 3TET H51 126 1.770 3.034 -0.622 - 3TET H52 127 1.509 3.125 -0.516 - 3TET H53 128 1.715 3.079 -0.847 - 3TET H54 129 1.693 3.228 -0.753 - 3TET H55 130 1.552 3.138 -0.800 - 3TET H56 131 1.140 2.487 -0.396 - 3TET H57 132 1.274 2.389 -0.208 - 4TET C67 133 1.687 3.185 -0.428 - 4TET O7 134 1.812 3.182 -0.437 - 4TET C68 135 1.629 3.263 -0.315 - 4TET C69 136 1.691 3.380 -0.260 - 4TET C70 137 1.640 3.444 -0.146 - 4TET C71 138 1.517 3.403 -0.093 - 4TET C72 139 1.462 3.472 0.023 - 4TET C73 140 1.328 3.509 0.042 - 4TET C74 141 1.299 3.564 0.171 - 4TET C75 142 1.391 3.587 0.275 - 4TET O8 143 1.351 3.644 0.392 - 4TET C76 144 1.439 3.639 0.505 - 4TET C77 145 1.523 3.560 0.242 - 4TET C78 146 1.559 3.500 0.124 - 4TET C79 147 1.220 3.481 -0.061 - 4TET C80 148 1.101 3.429 -0.014 - 4TET C81 149 0.990 3.402 -0.101 - 4TET C82 150 1.008 3.421 -0.238 - 4TET C83 151 1.133 3.467 -0.290 - 4TET C84 152 1.238 3.497 -0.201 - 4TET C85 153 1.140 3.483 -0.445 - 4TET N4 154 1.249 3.394 -0.484 - 4TET C86 155 1.161 3.617 -0.489 - 4TET C87 156 1.448 3.292 -0.159 - 4TET C88 157 1.503 3.222 -0.268 - 4TET H58 158 1.784 3.417 -0.302 - 4TET H59 159 1.689 3.529 -0.101 - 4TET H60 160 1.198 3.600 0.188 - 4TET H61 161 1.391 3.683 0.593 - 4TET H62 162 1.536 3.688 0.487 - 4TET H63 163 1.461 3.537 0.532 - 4TET H64 164 1.606 3.560 0.311 - 4TET H65 165 1.661 3.463 0.122 - 4TET H66 166 1.086 3.415 0.092 - 4TET H67 167 0.896 3.376 -0.055 - 4TET H68 168 0.929 3.398 -0.309 - 4TET H69 169 1.333 3.532 -0.239 - 4TET H70 170 1.048 3.444 -0.491 - 4TET H71 171 1.332 3.391 -0.425 - 4TET H72 172 1.104 3.684 -0.425 - 4TET H73 173 1.131 3.626 -0.594 - 4TET H74 174 1.269 3.636 -0.477 - 4TET H75 175 1.360 3.247 -0.114 - 4TET H76 176 1.449 3.133 -0.299 - 5CAP C89 177 1.860 3.030 -0.091 - 5CAP O9 178 1.748 3.042 0.004 - 5CAP H77 179 1.925 3.118 -0.083 - 5CAP H78 180 1.831 3.027 -0.196 - 5CAP H79 181 1.920 2.945 -0.056 - 6CAP C90 182 1.150 3.440 -0.938 - 6CAP C91 183 1.243 3.363 -0.848 - 6CAP C92 184 1.383 3.416 -0.885 - 6CAP C93 185 1.236 3.208 -0.865 - 6CAP O10 186 1.217 3.406 -0.712 - 6CAP C94 187 1.279 3.349 -0.607 - 6CAP O11 188 1.375 3.278 -0.611 - 6CAP H80 189 1.047 3.417 -0.908 - 6CAP H81 190 1.166 3.408 -1.042 - 6CAP H82 191 1.165 3.547 -0.919 - 6CAP H83 192 1.463 3.357 -0.838 - 6CAP H84 193 1.396 3.518 -0.848 - 6CAP H85 194 1.404 3.409 -0.992 - 6CAP H86 195 1.327 3.161 -0.827 - 6CAP H87 196 1.150 3.169 -0.810 - 6CAP H88 197 1.224 3.187 -0.971 - 4.34563 4.34563 4.34563 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218000.0 - 197 - 1TET C1 1 1.269 2.239 1.054 - 1TET O1 2 1.198 2.143 1.054 - 1TET C2 3 1.216 2.374 1.025 - 1TET C3 4 1.092 2.385 0.970 - 1TET C4 5 1.045 2.512 0.924 - 1TET C5 6 1.122 2.626 0.935 - 1TET C6 7 1.072 2.760 0.884 - 1TET C7 8 1.142 2.851 0.800 - 1TET C8 9 1.098 2.980 0.769 - 1TET C9 10 0.977 3.015 0.829 - 1TET O2 11 0.935 3.143 0.798 - 1TET C10 12 0.859 3.203 0.896 - 1TET C11 13 0.898 2.928 0.908 - 1TET C12 14 0.947 2.799 0.931 - 1TET C13 15 1.275 2.822 0.748 - 1TET C14 16 1.295 2.701 0.682 - 1TET C15 17 1.421 2.671 0.627 - 1TET C16 18 1.520 2.771 0.628 - 1TET C17 19 1.503 2.887 0.701 - 1TET C18 20 1.380 2.913 0.759 - 1TET C19 21 1.621 2.985 0.719 - 1TET N1 22 1.633 3.072 0.600 - 1TET C20 23 1.757 2.921 0.737 - 1TET C21 24 1.257 2.611 0.986 - 1TET C22 25 1.302 2.493 1.034 - 1TET H1 26 1.035 2.297 0.943 - 1TET H2 27 0.948 2.519 0.874 - 1TET H3 28 1.153 3.049 0.706 - 1TET H4 29 0.756 3.168 0.904 - 1TET H5 30 0.852 3.308 0.863 - 1TET H6 31 0.900 3.194 0.997 - 1TET H7 32 0.805 2.951 0.957 - 1TET H8 33 0.891 2.735 0.999 - 1TET H9 34 1.216 2.626 0.680 - 1TET H10 35 1.427 2.573 0.582 - 1TET H11 36 1.616 2.741 0.588 - 1TET H12 37 1.365 2.997 0.826 - 1TET H13 38 1.596 3.050 0.804 - 1TET H14 39 1.602 3.031 0.512 - 1TET H15 40 1.835 2.992 0.766 - 1TET H16 41 1.786 2.872 0.643 - 1TET H17 42 1.747 2.856 0.824 - 1TET H18 43 1.324 2.697 0.976 - 1TET H19 44 1.405 2.490 1.067 - 2TET C23 45 1.668 3.209 0.600 - 2TET O3 46 1.697 3.264 0.705 - 2TET C24 47 1.679 3.279 0.470 - 2TET C25 48 1.714 3.220 0.348 - 2TET C26 49 1.730 3.292 0.234 - 2TET C27 50 1.710 3.427 0.225 - 2TET C28 51 1.741 3.492 0.099 - 2TET C29 52 1.686 3.456 -0.030 - 2TET C30 53 1.738 3.503 -0.149 - 2TET C31 54 1.837 3.599 -0.147 - 2TET O4 55 1.868 3.649 -0.275 - 2TET C32 56 1.939 3.769 -0.291 - 2TET C33 57 1.889 3.648 -0.026 - 2TET C34 58 1.843 3.588 0.095 - 2TET C35 59 1.568 3.379 -0.036 - 2TET C36 60 1.452 3.409 0.031 - 2TET C37 61 1.341 3.328 0.025 - 2TET C38 62 1.355 3.206 -0.044 - 2TET C39 63 1.470 3.174 -0.120 - 2TET C40 64 1.580 3.257 -0.108 - 2TET C41 65 1.483 3.047 -0.200 - 2TET N2 66 1.388 3.054 -0.308 - 2TET C42 67 1.452 2.933 -0.109 - 2TET C43 68 1.679 3.492 0.345 - 2TET C44 69 1.653 3.415 0.457 - 2TET H20 70 1.738 3.114 0.341 - 2TET H21 71 1.764 3.234 0.148 - 2TET H22 72 1.693 3.467 -0.240 - 2TET H23 73 1.885 3.858 -0.255 - 2TET H24 74 1.974 3.786 -0.393 - 2TET H25 75 2.030 3.761 -0.232 - 2TET H26 76 1.966 3.725 -0.030 - 2TET H27 77 1.892 3.629 0.182 - 2TET H28 78 1.454 3.501 0.089 - 2TET H29 79 1.248 3.339 0.080 - 2TET H30 80 1.268 3.141 -0.037 - 2TET H31 81 1.673 3.219 -0.151 - 2TET H32 82 1.584 3.051 -0.243 - 2TET H33 83 1.294 3.086 -0.283 - 2TET H34 84 1.347 2.930 -0.084 - 2TET H35 85 1.510 2.936 -0.015 - 2TET H36 86 1.478 2.838 -0.157 - 2TET H37 87 1.680 3.600 0.357 - 2TET H38 88 1.620 3.471 0.545 - 3TET C45 89 1.413 2.998 -0.429 - 3TET O5 90 1.518 2.944 -0.458 - 3TET C46 91 1.324 3.041 -0.541 - 3TET C47 92 1.248 3.164 -0.533 - 3TET C48 93 1.160 3.207 -0.630 - 3TET C49 94 1.147 3.129 -0.748 - 3TET C50 95 1.048 3.168 -0.850 - 3TET C51 96 1.069 3.168 -0.990 - 3TET C52 97 0.958 3.194 -1.077 - 3TET C53 98 0.828 3.211 -1.031 - 3TET O6 99 0.711 3.220 -1.108 - 3TET C54 100 0.728 3.210 -1.252 - 3TET C55 101 0.810 3.212 -0.892 - 3TET C56 102 0.913 3.193 -0.805 - 3TET C57 103 1.195 3.150 -1.051 - 3TET C58 104 1.211 3.054 -1.161 - 3TET C59 105 1.332 3.048 -1.224 - 3TET C60 106 1.439 3.133 -1.199 - 3TET C61 107 1.421 3.232 -1.102 - 3TET C62 108 1.297 3.240 -1.034 - 3TET C63 109 1.532 3.326 -1.069 - 3TET N3 110 1.583 3.307 -0.937 - 3TET C64 111 1.486 3.470 -1.089 - 3TET C65 112 1.230 3.017 -0.765 - 3TET C66 113 1.312 2.970 -0.661 - 3TET H39 114 1.256 3.239 -0.455 - 3TET H40 115 1.108 3.301 -0.611 - 3TET H41 116 0.976 3.197 -1.183 - 3TET H42 117 0.781 3.299 -1.287 - 3TET H43 118 0.630 3.199 -1.298 - 3TET H44 119 0.789 3.125 -1.277 - 3TET H45 120 0.711 3.224 -0.849 - 3TET H46 121 0.885 3.191 -0.701 - 3TET H47 122 1.128 2.992 -1.193 - 3TET H48 123 1.346 2.978 -1.306 - 3TET H49 124 1.539 3.114 -1.236 - 3TET H50 125 1.284 3.311 -0.953 - 3TET H51 126 1.607 3.293 -1.140 - 3TET H52 127 1.523 3.266 -0.865 - 3TET H53 128 1.434 3.520 -1.007 - 3TET H54 129 1.416 3.478 -1.173 - 3TET H55 130 1.571 3.534 -1.112 - 3TET H56 131 1.236 2.961 -0.857 - 3TET H57 132 1.368 2.878 -0.679 - 4TET C67 133 1.720 3.317 -0.910 - 4TET O7 134 1.795 3.375 -0.995 - 4TET C68 135 1.779 3.270 -0.782 - 4TET C69 136 1.693 3.213 -0.686 - 4TET C70 137 1.741 3.190 -0.555 - 4TET C71 138 1.873 3.219 -0.524 - 4TET C72 139 1.923 3.204 -0.385 - 4TET C73 140 1.924 3.071 -0.325 - 4TET C74 141 1.955 3.055 -0.192 - 4TET C75 142 1.978 3.174 -0.114 - 4TET O8 143 2.000 3.144 0.020 - 4TET C76 144 2.078 3.242 0.089 - 4TET C77 145 1.979 3.301 -0.173 - 4TET C78 146 1.956 3.315 -0.310 - 4TET C79 147 1.911 2.955 -0.409 - 4TET C80 148 1.996 2.948 -0.513 - 4TET C81 149 2.000 2.835 -0.598 - 4TET C82 150 1.922 2.727 -0.563 - 4TET C83 151 1.834 2.730 -0.449 - 4TET C84 152 1.833 2.848 -0.371 - 4TET C85 153 1.742 2.618 -0.419 - 4TET N4 154 1.605 2.664 -0.413 - 4TET C86 155 1.786 2.557 -0.281 - 4TET C87 156 1.963 3.269 -0.618 - 4TET C88 157 1.913 3.297 -0.745 - 4TET H58 158 1.588 3.191 -0.700 - 4TET H59 159 1.674 3.163 -0.474 - 4TET H60 160 1.956 2.957 -0.146 - 4TET H61 161 2.016 3.331 0.108 - 4TET H62 162 2.163 3.275 0.028 - 4TET H63 163 2.110 3.196 0.182 - 4TET H64 164 2.007 3.385 -0.110 - 4TET H65 165 1.958 3.411 -0.360 - 4TET H66 166 2.064 3.026 -0.544 - 4TET H67 167 2.072 2.832 -0.679 - 4TET H68 168 1.931 2.644 -0.631 - 4TET H69 169 1.759 2.865 -0.293 - 4TET H70 170 1.751 2.547 -0.501 - 4TET H71 171 1.581 2.763 -0.405 - 4TET H72 172 1.749 2.619 -0.199 - 4TET H73 173 1.895 2.556 -0.273 - 4TET H74 174 1.747 2.455 -0.280 - 4TET H75 175 2.068 3.285 -0.594 - 4TET H76 176 1.987 3.319 -0.822 - 5CAP C89 177 1.459 2.112 1.136 - 5CAP O9 178 1.402 2.235 1.101 - 5CAP H77 179 1.476 2.044 1.052 - 5CAP H78 180 1.397 2.061 1.210 - 5CAP H79 181 1.559 2.127 1.180 - 6CAP C90 182 1.228 2.431 -0.414 - 6CAP C91 183 1.250 2.580 -0.472 - 6CAP C92 184 1.148 2.668 -0.403 - 6CAP C93 185 1.231 2.571 -0.627 - 6CAP O10 186 1.375 2.648 -0.423 - 6CAP C94 187 1.496 2.592 -0.449 - 6CAP O11 188 1.511 2.485 -0.505 - 6CAP H80 189 1.251 2.422 -0.307 - 6CAP H81 190 1.293 2.365 -0.472 - 6CAP H82 191 1.126 2.398 -0.436 - 6CAP H83 192 1.175 2.688 -0.298 - 6CAP H84 193 1.047 2.626 -0.410 - 6CAP H85 194 1.151 2.766 -0.449 - 6CAP H86 195 1.250 2.663 -0.684 - 6CAP H87 196 1.295 2.491 -0.664 - 6CAP H88 197 1.127 2.539 -0.643 - 4.35097 4.35097 4.35097 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224000.0 - 197 - 1TET C1 1 1.014 2.589 0.006 - 1TET O1 2 1.005 2.497 0.092 - 1TET C2 3 1.028 2.731 0.053 - 1TET C3 4 1.021 2.758 0.190 - 1TET C4 5 1.043 2.884 0.242 - 1TET C5 6 1.073 2.994 0.162 - 1TET C6 7 1.077 3.130 0.209 - 1TET C7 8 1.150 3.175 0.327 - 1TET C8 9 1.155 3.313 0.352 - 1TET C9 10 1.079 3.407 0.280 - 1TET O2 11 1.074 3.536 0.324 - 1TET C10 12 1.031 3.640 0.239 - 1TET C11 13 1.003 3.358 0.167 - 1TET C12 14 1.012 3.225 0.134 - 1TET C13 15 1.234 3.089 0.415 - 1TET C14 16 1.237 3.109 0.557 - 1TET C15 17 1.312 3.021 0.633 - 1TET C16 18 1.386 2.916 0.571 - 1TET C17 19 1.383 2.898 0.434 - 1TET C18 20 1.320 2.994 0.356 - 1TET C19 21 1.465 2.788 0.371 - 1TET N1 22 1.579 2.841 0.298 - 1TET C20 23 1.379 2.696 0.281 - 1TET C21 24 1.090 2.967 0.022 - 1TET C22 25 1.064 2.839 -0.028 - 1TET H1 26 1.009 2.671 0.254 - 1TET H2 27 1.026 2.887 0.349 - 1TET H3 28 1.227 3.352 0.424 - 1TET H4 29 1.062 3.734 0.284 - 1TET H5 30 0.922 3.634 0.227 - 1TET H6 31 1.075 3.632 0.140 - 1TET H7 32 0.937 3.419 0.107 - 1TET H8 33 0.952 3.188 0.051 - 1TET H9 34 1.170 3.182 0.602 - 1TET H10 35 1.308 3.039 0.740 - 1TET H11 36 1.444 2.848 0.632 - 1TET H12 37 1.324 2.976 0.249 - 1TET H13 38 1.501 2.721 0.448 - 1TET H14 39 1.550 2.867 0.203 - 1TET H15 40 1.443 2.616 0.241 - 1TET H16 41 1.337 2.761 0.203 - 1TET H17 42 1.303 2.645 0.338 - 1TET H18 43 1.114 3.044 -0.051 - 1TET H19 44 1.072 2.826 -0.136 - 2TET C23 45 1.710 2.830 0.343 - 2TET O3 46 1.735 2.792 0.460 - 2TET C24 47 1.823 2.858 0.257 - 2TET C25 48 1.813 2.868 0.114 - 2TET C26 49 1.927 2.873 0.039 - 2TET C27 50 2.047 2.893 0.098 - 2TET C28 51 2.160 2.927 0.011 - 2TET C29 52 2.208 2.840 -0.094 - 2TET C30 53 2.314 2.889 -0.180 - 2TET C31 54 2.382 3.007 -0.150 - 2TET O4 55 2.487 3.035 -0.234 - 2TET C32 56 2.593 3.120 -0.196 - 2TET C33 57 2.333 3.081 -0.044 - 2TET C34 58 2.226 3.045 0.032 - 2TET C35 59 2.137 2.725 -0.141 - 2TET C36 60 2.094 2.625 -0.053 - 2TET C37 61 2.020 2.513 -0.103 - 2TET C38 62 1.977 2.506 -0.231 - 2TET C39 63 2.019 2.606 -0.323 - 2TET C40 64 2.104 2.712 -0.276 - 2TET C41 65 1.979 2.595 -0.466 - 2TET N2 66 1.830 2.580 -0.473 - 2TET C42 67 2.052 2.483 -0.544 - 2TET C43 68 2.060 2.893 0.231 - 2TET C44 69 1.946 2.868 0.310 - 2TET H20 70 1.716 2.867 0.064 - 2TET H21 71 1.918 2.867 -0.069 - 2TET H22 72 2.347 2.829 -0.265 - 2TET H23 73 2.545 3.213 -0.164 - 2TET H24 74 2.658 3.140 -0.283 - 2TET H25 75 2.651 3.083 -0.111 - 2TET H26 76 2.373 3.178 -0.018 - 2TET H27 77 2.187 3.109 0.111 - 2TET H28 78 2.138 2.623 0.046 - 2TET H29 79 1.996 2.429 -0.038 - 2TET H30 80 1.911 2.426 -0.264 - 2TET H31 81 2.134 2.792 -0.342 - 2TET H32 82 2.002 2.692 -0.510 - 2TET H33 83 1.784 2.551 -0.387 - 2TET H34 84 2.160 2.500 -0.536 - 2TET H35 85 2.027 2.478 -0.651 - 2TET H36 86 2.026 2.392 -0.488 - 2TET H37 87 2.156 2.905 0.281 - 2TET H38 88 1.960 2.893 0.416 - 3TET C45 89 1.745 2.628 -0.571 - 3TET O5 90 1.785 2.700 -0.652 - 3TET C46 91 1.600 2.595 -0.586 - 3TET C47 92 1.507 2.686 -0.643 - 3TET C48 93 1.371 2.664 -0.639 - 3TET C49 94 1.320 2.538 -0.597 - 3TET C50 95 1.177 2.504 -0.586 - 3TET C51 96 1.084 2.588 -0.523 - 3TET C52 97 0.949 2.551 -0.525 - 3TET C53 98 0.909 2.430 -0.583 - 3TET O6 99 0.786 2.371 -0.581 - 3TET C54 100 0.682 2.461 -0.540 - 3TET C55 101 1.006 2.351 -0.649 - 3TET C56 102 1.137 2.383 -0.645 - 3TET C57 103 1.116 2.721 -0.467 - 3TET C58 104 1.040 2.830 -0.498 - 3TET C59 105 1.077 2.955 -0.458 - 3TET C60 106 1.179 2.977 -0.372 - 3TET C61 107 1.258 2.865 -0.330 - 3TET C62 108 1.220 2.739 -0.375 - 3TET C63 109 1.369 2.884 -0.231 - 3TET N3 110 1.354 3.012 -0.149 - 3TET C64 111 1.501 2.890 -0.309 - 3TET C65 112 1.420 2.448 -0.560 - 3TET C66 113 1.551 2.472 -0.551 - 3TET H39 114 1.534 2.785 -0.680 - 3TET H40 115 1.292 2.732 -0.670 - 3TET H41 116 0.876 2.610 -0.470 - 3TET H42 117 0.678 2.493 -0.436 - 3TET H43 118 0.590 2.403 -0.557 - 3TET H44 119 0.681 2.552 -0.602 - 3TET H45 120 0.982 2.257 -0.697 - 3TET H46 121 1.200 2.313 -0.697 - 3TET H47 122 0.953 2.820 -0.563 - 3TET H48 123 1.015 3.040 -0.484 - 3TET H49 124 1.208 3.080 -0.352 - 3TET H50 125 1.267 2.643 -0.353 - 3TET H51 126 1.367 2.797 -0.164 - 3TET H52 127 1.346 3.097 -0.204 - 3TET H53 128 1.515 2.989 -0.356 - 3TET H54 129 1.509 2.815 -0.389 - 3TET H55 130 1.586 2.874 -0.243 - 3TET H56 131 1.394 2.350 -0.523 - 3TET H57 132 1.613 2.402 -0.496 - 4TET C67 133 1.417 3.028 -0.028 - 4TET O7 134 1.469 2.933 0.031 - 4TET C68 135 1.425 3.165 0.020 - 4TET C69 136 1.328 3.266 -0.015 - 4TET C70 137 1.345 3.393 0.042 - 4TET C71 138 1.447 3.428 0.133 - 4TET C72 139 1.448 3.567 0.192 - 4TET C73 140 1.434 3.687 0.118 - 4TET C74 141 1.437 3.808 0.191 - 4TET C75 142 1.431 3.810 0.330 - 4TET O8 143 1.433 3.929 0.401 - 4TET C76 144 1.525 3.941 0.508 - 4TET C77 145 1.441 3.691 0.398 - 4TET C78 146 1.452 3.572 0.334 - 4TET C79 147 1.427 3.694 -0.027 - 4TET C80 148 1.339 3.788 -0.086 - 4TET C81 149 1.325 3.796 -0.221 - 4TET C82 150 1.405 3.717 -0.302 - 4TET C83 151 1.494 3.623 -0.254 - 4TET C84 152 1.499 3.612 -0.113 - 4TET C85 153 1.572 3.525 -0.345 - 4TET N4 154 1.519 3.395 -0.317 - 4TET C86 155 1.724 3.534 -0.333 - 4TET C87 156 1.538 3.329 0.169 - 4TET C88 157 1.525 3.197 0.109 - 4TET H58 158 1.245 3.235 -0.076 - 4TET H59 159 1.270 3.465 0.011 - 4TET H60 160 1.431 3.907 0.146 - 4TET H61 161 1.469 3.912 0.597 - 4TET H62 162 1.556 4.046 0.509 - 4TET H63 163 1.620 3.888 0.499 - 4TET H64 164 1.445 3.692 0.507 - 4TET H65 165 1.451 3.481 0.394 - 4TET H66 166 1.272 3.848 -0.024 - 4TET H67 167 1.250 3.860 -0.267 - 4TET H68 168 1.399 3.727 -0.410 - 4TET H69 169 1.566 3.535 -0.077 - 4TET H70 170 1.546 3.554 -0.448 - 4TET H71 171 1.476 3.389 -0.225 - 4TET H72 172 1.783 3.447 -0.365 - 4TET H73 173 1.741 3.550 -0.226 - 4TET H74 174 1.768 3.621 -0.384 - 4TET H75 175 1.616 3.349 0.242 - 4TET H76 176 1.598 3.121 0.140 - 5CAP C89 177 0.997 2.434 -0.172 - 5CAP O9 178 1.006 2.570 -0.131 - 5CAP H77 179 0.895 2.401 -0.148 - 5CAP H78 180 1.064 2.366 -0.118 - 5CAP H79 181 1.020 2.417 -0.277 - 6CAP C90 182 1.410 3.152 -0.646 - 6CAP C91 183 1.374 3.304 -0.630 - 6CAP C92 184 1.222 3.329 -0.603 - 6CAP C93 185 1.409 3.371 -0.765 - 6CAP O10 186 1.463 3.356 -0.536 - 6CAP C94 187 1.452 3.323 -0.405 - 6CAP O11 188 1.388 3.233 -0.351 - 6CAP H80 189 1.372 3.109 -0.740 - 6CAP H81 190 1.370 3.102 -0.557 - 6CAP H82 191 1.517 3.132 -0.643 - 6CAP H83 192 1.157 3.313 -0.690 - 6CAP H84 193 1.211 3.433 -0.570 - 6CAP H85 194 1.183 3.274 -0.517 - 6CAP H86 195 1.337 3.349 -0.844 - 6CAP H87 196 1.416 3.479 -0.742 - 6CAP H88 197 1.510 3.340 -0.796 - 4.34458 4.34458 4.34458 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232000.0 - 197 - 1TET C1 1 1.072 2.554 0.035 - 1TET O1 2 1.067 2.489 0.137 - 1TET C2 3 1.057 2.696 0.052 - 1TET C3 4 1.007 2.753 0.168 - 1TET C4 5 1.001 2.892 0.187 - 1TET C5 6 1.053 2.976 0.080 - 1TET C6 7 1.060 3.123 0.099 - 1TET C7 8 1.110 3.182 0.218 - 1TET C8 9 1.113 3.327 0.229 - 1TET C9 10 1.062 3.410 0.130 - 1TET O2 11 1.070 3.543 0.160 - 1TET C10 12 1.048 3.634 0.052 - 1TET C11 13 1.009 3.351 0.019 - 1TET C12 14 1.005 3.215 0.007 - 1TET C13 15 1.174 3.105 0.327 - 1TET C14 16 1.158 3.143 0.459 - 1TET C15 17 1.230 3.072 0.556 - 1TET C16 18 1.334 2.971 0.519 - 1TET C17 19 1.341 2.932 0.382 - 1TET C18 20 1.266 3.005 0.288 - 1TET C19 21 1.427 2.818 0.334 - 1TET N1 22 1.545 2.872 0.267 - 1TET C20 23 1.348 2.725 0.251 - 1TET C21 24 1.095 2.915 -0.037 - 1TET C22 25 1.094 2.778 -0.056 - 1TET H1 26 0.984 2.692 0.255 - 1TET H2 27 0.969 2.933 0.281 - 1TET H3 28 1.159 3.376 0.315 - 1TET H4 29 0.951 3.606 0.007 - 1TET H5 30 1.124 3.638 -0.027 - 1TET H6 31 1.042 3.734 0.096 - 1TET H7 32 0.960 3.410 -0.058 - 1TET H8 33 0.980 3.168 -0.087 - 1TET H9 34 1.087 3.219 0.494 - 1TET H10 35 1.216 3.086 0.663 - 1TET H11 36 1.394 2.917 0.591 - 1TET H12 37 1.283 2.977 0.184 - 1TET H13 38 1.453 2.752 0.416 - 1TET H14 39 1.531 2.900 0.169 - 1TET H15 40 1.398 2.628 0.245 - 1TET H16 41 1.341 2.771 0.152 - 1TET H17 42 1.246 2.713 0.289 - 1TET H18 43 1.120 2.978 -0.123 - 1TET H19 44 1.135 2.744 -0.150 - 2TET C23 45 1.663 2.892 0.324 - 2TET O3 46 1.676 2.892 0.445 - 2TET C24 47 1.781 2.900 0.234 - 2TET C25 48 1.774 2.870 0.099 - 2TET C26 49 1.887 2.884 0.012 - 2TET C27 50 2.017 2.920 0.064 - 2TET C28 51 2.137 2.927 -0.030 - 2TET C29 52 2.169 2.827 -0.119 - 2TET C30 53 2.263 2.850 -0.221 - 2TET C31 54 2.326 2.977 -0.240 - 2TET O4 55 2.428 2.986 -0.341 - 2TET C32 56 2.483 3.117 -0.378 - 2TET C33 57 2.291 3.073 -0.149 - 2TET C34 58 2.208 3.052 -0.040 - 2TET C35 59 2.116 2.687 -0.111 - 2TET C36 60 2.085 2.625 0.005 - 2TET C37 61 2.046 2.493 0.018 - 2TET C38 62 2.014 2.424 -0.103 - 2TET C39 63 2.033 2.489 -0.229 - 2TET C40 64 2.094 2.612 -0.229 - 2TET C41 65 2.008 2.420 -0.363 - 2TET N2 66 1.862 2.403 -0.377 - 2TET C42 67 2.074 2.283 -0.360 - 2TET C43 68 2.023 2.955 0.198 - 2TET C44 69 1.909 2.944 0.277 - 2TET H20 70 1.680 2.835 0.060 - 2TET H21 71 1.870 2.864 -0.093 - 2TET H22 72 2.286 2.780 -0.299 - 2TET H23 73 2.494 3.179 -0.289 - 2TET H24 74 2.427 3.168 -0.458 - 2TET H25 75 2.580 3.103 -0.427 - 2TET H26 76 2.332 3.173 -0.157 - 2TET H27 77 2.192 3.128 0.035 - 2TET H28 78 2.099 2.673 0.101 - 2TET H29 79 2.043 2.445 0.115 - 2TET H30 80 1.981 2.320 -0.100 - 2TET H31 81 2.114 2.670 -0.319 - 2TET H32 82 2.047 2.480 -0.446 - 2TET H33 83 1.814 2.351 -0.304 - 2TET H34 84 2.170 2.285 -0.307 - 2TET H35 85 2.096 2.238 -0.458 - 2TET H36 86 2.013 2.208 -0.310 - 2TET H37 87 2.116 2.980 0.247 - 2TET H38 88 1.928 2.959 0.383 - 3TET C45 89 1.786 2.475 -0.469 - 3TET O5 90 1.835 2.549 -0.551 - 3TET C46 91 1.635 2.463 -0.460 - 3TET C47 92 1.561 2.489 -0.573 - 3TET C48 93 1.427 2.472 -0.578 - 3TET C49 94 1.358 2.446 -0.454 - 3TET C50 95 1.207 2.455 -0.450 - 3TET C51 96 1.131 2.576 -0.453 - 3TET C52 97 0.991 2.565 -0.439 - 3TET C53 98 0.927 2.439 -0.443 - 3TET O6 99 0.793 2.440 -0.439 - 3TET C54 100 0.730 2.333 -0.371 - 3TET C55 101 1.008 2.324 -0.466 - 3TET C56 102 1.146 2.331 -0.464 - 3TET C57 103 1.193 2.709 -0.455 - 3TET C58 104 1.125 2.810 -0.534 - 3TET C59 105 1.172 2.941 -0.526 - 3TET C60 106 1.278 2.970 -0.444 - 3TET C61 107 1.343 2.878 -0.364 - 3TET C62 108 1.299 2.746 -0.373 - 3TET C63 109 1.458 2.909 -0.268 - 3TET N3 110 1.441 3.044 -0.209 - 3TET C64 111 1.609 2.903 -0.313 - 3TET C65 112 1.430 2.414 -0.337 - 3TET C66 113 1.572 2.418 -0.349 - 3TET H39 114 1.610 2.505 -0.668 - 3TET H40 115 1.367 2.493 -0.665 - 3TET H41 116 0.935 2.656 -0.423 - 3TET H42 117 0.771 2.240 -0.411 - 3TET H43 118 0.623 2.349 -0.396 - 3TET H44 119 0.745 2.339 -0.263 - 3TET H45 120 0.960 2.227 -0.473 - 3TET H46 121 1.202 2.240 -0.482 - 3TET H47 122 1.039 2.787 -0.595 - 3TET H48 123 1.120 3.020 -0.579 - 3TET H49 124 1.307 3.073 -0.430 - 3TET H50 125 1.338 2.666 -0.310 - 3TET H51 126 1.451 2.830 -0.192 - 3TET H52 127 1.425 3.122 -0.273 - 3TET H53 128 1.668 2.907 -0.221 - 3TET H54 129 1.628 2.990 -0.376 - 3TET H55 130 1.621 2.805 -0.361 - 3TET H56 131 1.367 2.399 -0.250 - 3TET H57 132 1.631 2.403 -0.259 - 4TET C67 133 1.474 3.066 -0.073 - 4TET O7 134 1.498 2.973 -0.003 - 4TET C68 135 1.468 3.201 -0.017 - 4TET C69 136 1.381 3.294 -0.062 - 4TET C70 137 1.382 3.426 -0.013 - 4TET C71 138 1.469 3.459 0.095 - 4TET C72 139 1.465 3.599 0.152 - 4TET C73 140 1.452 3.717 0.084 - 4TET C74 141 1.436 3.834 0.151 - 4TET C75 142 1.449 3.840 0.294 - 4TET O8 143 1.446 3.962 0.354 - 4TET C76 144 1.453 3.974 0.493 - 4TET C77 145 1.468 3.718 0.358 - 4TET C78 146 1.486 3.601 0.290 - 4TET C79 147 1.444 3.734 -0.059 - 4TET C80 148 1.350 3.818 -0.117 - 4TET C81 149 1.335 3.833 -0.253 - 4TET C82 150 1.416 3.759 -0.336 - 4TET C83 151 1.520 3.680 -0.282 - 4TET C84 152 1.535 3.668 -0.145 - 4TET C85 153 1.603 3.601 -0.378 - 4TET N4 154 1.563 3.458 -0.362 - 4TET C86 155 1.753 3.619 -0.377 - 4TET C87 156 1.549 3.362 0.148 - 4TET C88 157 1.553 3.236 0.091 - 4TET H58 158 1.318 3.279 -0.148 - 4TET H59 159 1.314 3.496 -0.059 - 4TET H60 160 1.404 3.929 0.110 - 4TET H61 161 1.420 4.077 0.513 - 4TET H62 162 1.556 3.966 0.527 - 4TET H63 163 1.386 3.908 0.549 - 4TET H64 164 1.475 3.708 0.466 - 4TET H65 165 1.498 3.515 0.354 - 4TET H66 166 1.281 3.872 -0.053 - 4TET H67 167 1.255 3.898 -0.286 - 4TET H68 168 1.405 3.772 -0.444 - 4TET H69 169 1.615 3.602 -0.113 - 4TET H70 170 1.573 3.636 -0.476 - 4TET H71 171 1.619 3.395 -0.302 - 4TET H72 172 1.805 3.577 -0.464 - 4TET H73 173 1.796 3.581 -0.284 - 4TET H74 174 1.776 3.726 -0.372 - 4TET H75 175 1.621 3.383 0.226 - 4TET H76 176 1.615 3.160 0.137 - 5CAP C89 177 1.102 2.361 -0.104 - 5CAP O9 178 1.061 2.501 -0.092 - 5CAP H77 179 1.085 2.318 -0.203 - 5CAP H78 180 1.057 2.300 -0.025 - 5CAP H79 181 1.211 2.356 -0.091 - 6CAP C90 182 1.189 3.564 -0.606 - 6CAP C91 183 1.243 3.441 -0.542 - 6CAP C92 184 1.293 3.346 -0.648 - 6CAP C93 185 1.135 3.379 -0.459 - 6CAP O10 186 1.356 3.482 -0.461 - 6CAP C94 187 1.449 3.395 -0.410 - 6CAP O11 188 1.433 3.281 -0.379 - 6CAP H80 189 1.183 3.646 -0.535 - 6CAP H81 190 1.092 3.551 -0.655 - 6CAP H82 191 1.253 3.596 -0.689 - 6CAP H83 192 1.359 3.391 -0.722 - 6CAP H84 193 1.201 3.306 -0.691 - 6CAP H85 194 1.343 3.261 -0.602 - 6CAP H86 195 1.162 3.278 -0.426 - 6CAP H87 196 1.114 3.442 -0.372 - 6CAP H88 197 1.040 3.383 -0.514 - 4.34256 4.34256 4.34256 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240000.0 - 197 - 1TET C1 1 1.580 2.307 0.533 - 1TET O1 2 1.581 2.187 0.549 - 1TET C2 3 1.565 2.402 0.647 - 1TET C3 4 1.536 2.534 0.631 - 1TET C4 5 1.535 2.621 0.740 - 1TET C5 6 1.564 2.573 0.868 - 1TET C6 7 1.587 2.670 0.981 - 1TET C7 8 1.512 2.656 1.107 - 1TET C8 9 1.548 2.738 1.213 - 1TET C9 10 1.651 2.841 1.196 - 1TET O2 11 1.708 2.924 1.291 - 1TET C10 12 1.669 2.908 1.428 - 1TET C11 13 1.712 2.855 1.070 - 1TET C12 14 1.685 2.769 0.965 - 1TET C13 15 1.399 2.560 1.122 - 1TET C14 16 1.403 2.461 1.223 - 1TET C15 17 1.302 2.368 1.238 - 1TET C16 18 1.199 2.374 1.150 - 1TET C17 19 1.182 2.476 1.055 - 1TET C18 20 1.285 2.573 1.037 - 1TET C19 21 1.056 2.490 0.970 - 1TET N1 22 1.105 2.463 0.833 - 1TET C20 23 0.992 2.627 0.981 - 1TET C21 24 1.586 2.436 0.890 - 1TET C22 25 1.585 2.349 0.776 - 1TET H1 26 1.527 2.569 0.528 - 1TET H2 27 1.512 2.727 0.727 - 1TET H3 28 1.496 2.731 1.306 - 1TET H4 29 1.690 2.806 1.456 - 1TET H5 30 1.561 2.927 1.426 - 1TET H6 31 1.718 2.973 1.500 - 1TET H7 32 1.794 2.923 1.054 - 1TET H8 33 1.741 2.771 0.872 - 1TET H9 34 1.492 2.456 1.285 - 1TET H10 35 1.299 2.295 1.319 - 1TET H11 36 1.128 2.293 1.143 - 1TET H12 37 1.271 2.645 0.957 - 1TET H13 38 0.982 2.413 0.992 - 1TET H14 39 1.202 2.488 0.816 - 1TET H15 40 0.940 2.636 1.076 - 1TET H16 41 0.921 2.623 0.899 - 1TET H17 42 1.065 2.709 0.976 - 1TET H18 43 1.608 2.408 0.991 - 1TET H19 44 1.603 2.243 0.796 - 2TET C23 45 1.035 2.392 0.737 - 2TET O3 46 0.926 2.349 0.774 - 2TET C24 47 1.084 2.361 0.599 - 2TET C25 48 1.010 2.282 0.508 - 2TET C26 49 1.050 2.263 0.372 - 2TET C27 50 1.162 2.321 0.323 - 2TET C28 51 1.208 2.305 0.184 - 2TET C29 52 1.262 2.413 0.110 - 2TET C30 53 1.315 2.373 -0.014 - 2TET C31 54 1.315 2.248 -0.070 - 2TET O4 55 1.353 2.244 -0.204 - 2TET C32 56 1.316 2.123 -0.275 - 2TET C33 57 1.267 2.140 0.010 - 2TET C34 58 1.211 2.173 0.135 - 2TET C35 59 1.261 2.554 0.152 - 2TET C36 60 1.148 2.625 0.191 - 2TET C37 61 1.160 2.762 0.227 - 2TET C38 62 1.286 2.820 0.214 - 2TET C39 63 1.391 2.757 0.155 - 2TET C40 64 1.378 2.621 0.127 - 2TET C41 65 1.528 2.828 0.134 - 2TET N2 66 1.564 2.832 -0.010 - 2TET C42 67 1.647 2.754 0.202 - 2TET C43 68 1.236 2.406 0.413 - 2TET C44 69 1.202 2.420 0.550 - 2TET H20 70 0.920 2.228 0.535 - 2TET H21 71 0.985 2.207 0.305 - 2TET H22 72 1.343 2.453 -0.082 - 2TET H23 73 1.218 2.083 -0.246 - 2TET H24 74 1.387 2.045 -0.250 - 2TET H25 75 1.313 2.138 -0.384 - 2TET H26 76 1.254 2.039 -0.024 - 2TET H27 77 1.176 2.092 0.198 - 2TET H28 78 1.052 2.574 0.201 - 2TET H29 79 1.078 2.824 0.259 - 2TET H30 80 1.303 2.922 0.250 - 2TET H31 81 1.461 2.568 0.082 - 2TET H32 82 1.528 2.929 0.176 - 2TET H33 83 1.547 2.747 -0.064 - 2TET H34 84 1.611 2.747 0.305 - 2TET H35 85 1.739 2.811 0.198 - 2TET H36 86 1.661 2.655 0.155 - 2TET H37 87 1.323 2.464 0.386 - 2TET H38 88 1.268 2.480 0.614 - 3TET C45 89 1.582 2.949 -0.083 - 3TET O5 90 1.595 3.059 -0.024 - 3TET C46 91 1.600 2.942 -0.227 - 3TET C47 92 1.622 3.065 -0.297 - 3TET C48 93 1.615 3.052 -0.439 - 3TET C49 94 1.596 2.929 -0.506 - 3TET C50 95 1.602 2.930 -0.659 - 3TET C51 96 1.695 3.002 -0.745 - 3TET C52 97 1.674 2.992 -0.882 - 3TET C53 98 1.565 2.926 -0.945 - 3TET O6 99 1.542 2.932 -1.080 - 3TET C54 100 1.415 2.898 -1.143 - 3TET C55 101 1.479 2.857 -0.855 - 3TET C56 102 1.506 2.862 -0.718 - 3TET C57 103 1.817 3.073 -0.698 - 3TET C58 104 1.905 3.026 -0.605 - 3TET C59 105 2.022 3.097 -0.572 - 3TET C60 106 2.051 3.220 -0.633 - 3TET C61 107 1.968 3.268 -0.731 - 3TET C62 108 1.845 3.196 -0.758 - 3TET C63 109 1.998 3.396 -0.812 - 3TET N3 110 1.901 3.500 -0.773 - 3TET C64 111 1.995 3.362 -0.961 - 3TET C65 112 1.575 2.813 -0.427 - 3TET C66 113 1.576 2.819 -0.289 - 3TET H39 114 1.632 3.164 -0.254 - 3TET H40 115 1.633 3.141 -0.499 - 3TET H41 116 1.738 3.041 -0.954 - 3TET H42 117 1.419 2.791 -1.162 - 3TET H43 118 1.398 2.953 -1.236 - 3TET H44 119 1.331 2.921 -1.076 - 3TET H45 120 1.401 2.793 -0.894 - 3TET H46 121 1.440 2.799 -0.660 - 3TET H47 122 1.891 2.929 -0.559 - 3TET H48 123 2.090 3.052 -0.499 - 3TET H49 124 2.146 3.266 -0.612 - 3TET H50 125 1.778 3.238 -0.832 - 3TET H51 126 2.096 3.431 -0.778 - 3TET H52 127 1.803 3.473 -0.763 - 3TET H53 128 2.056 3.273 -0.981 - 3TET H54 129 2.038 3.444 -1.020 - 3TET H55 130 1.898 3.349 -1.010 - 3TET H56 131 1.547 2.715 -0.464 - 3TET H57 132 1.569 2.725 -0.235 - 4TET C67 133 1.932 3.637 -0.766 - 4TET O7 134 2.052 3.670 -0.786 - 4TET C68 135 1.830 3.740 -0.753 - 4TET C69 136 1.847 3.862 -0.818 - 4TET C70 137 1.754 3.968 -0.812 - 4TET C71 138 1.641 3.954 -0.731 - 4TET C72 139 1.547 4.066 -0.714 - 4TET C73 140 1.406 4.059 -0.750 - 4TET C74 141 1.322 4.170 -0.736 - 4TET C75 142 1.375 4.296 -0.715 - 4TET O8 143 1.285 4.400 -0.725 - 4TET C76 144 1.307 4.526 -0.655 - 4TET C77 145 1.515 4.307 -0.692 - 4TET C78 146 1.600 4.193 -0.688 - 4TET C79 147 1.344 3.942 -0.798 - 4TET C80 148 1.228 3.894 -0.738 - 4TET C81 149 1.163 3.777 -0.774 - 4TET C82 150 1.213 3.708 -0.883 - 4TET C83 151 1.338 3.748 -0.937 - 4TET C84 152 1.395 3.869 -0.900 - 4TET C85 153 1.404 3.652 -1.041 - 4TET N4 154 1.516 3.591 -0.978 - 4TET C86 155 1.453 3.741 -1.154 - 4TET C87 156 1.615 3.831 -0.665 - 4TET C88 157 1.705 3.727 -0.677 - 4TET H58 158 1.940 3.874 -0.873 - 4TET H59 159 1.761 4.058 -0.872 - 4TET H60 160 1.217 4.166 -0.764 - 4TET H61 161 1.403 4.568 -0.686 - 4TET H62 162 1.313 4.504 -0.549 - 4TET H63 163 1.229 4.600 -0.670 - 4TET H64 164 1.556 4.408 -0.687 - 4TET H65 165 1.707 4.208 -0.676 - 4TET H66 166 1.187 3.941 -0.649 - 4TET H67 167 1.070 3.744 -0.728 - 4TET H68 168 1.164 3.620 -0.925 - 4TET H69 169 1.491 3.902 -0.937 - 4TET H70 170 1.338 3.575 -1.082 - 4TET H71 171 1.601 3.645 -0.962 - 4TET H72 172 1.545 3.793 -1.128 - 4TET H73 173 1.375 3.812 -1.182 - 4TET H74 174 1.484 3.686 -1.244 - 4TET H75 175 1.521 3.814 -0.613 - 4TET H76 176 1.684 3.634 -0.625 - 5CAP C89 177 1.597 2.288 0.294 - 5CAP O9 178 1.606 2.367 0.413 - 5CAP H77 179 1.491 2.268 0.278 - 5CAP H78 180 1.665 2.203 0.295 - 5CAP H79 181 1.632 2.352 0.212 - 6CAP C90 182 1.188 3.307 -0.790 - 6CAP C91 183 1.334 3.346 -0.759 - 6CAP C92 184 1.413 3.220 -0.738 - 6CAP C93 185 1.334 3.439 -0.636 - 6CAP O10 186 1.373 3.425 -0.880 - 6CAP C94 187 1.498 3.483 -0.896 - 6CAP O11 188 1.606 3.453 -0.844 - 6CAP H80 189 1.129 3.398 -0.799 - 6CAP H81 190 1.142 3.238 -0.720 - 6CAP H82 191 1.176 3.250 -0.883 - 6CAP H83 192 1.514 3.245 -0.703 - 6CAP H84 193 1.429 3.167 -0.832 - 6CAP H85 194 1.373 3.148 -0.665 - 6CAP H86 195 1.277 3.528 -0.659 - 6CAP H87 196 1.284 3.393 -0.551 - 6CAP H88 197 1.435 3.474 -0.608 - 4.34546 4.34546 4.34546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248000.0 - 197 - 1TET C1 1 1.577 2.989 0.012 - 1TET O1 2 1.572 2.903 -0.074 - 1TET C2 3 1.468 2.999 0.107 - 1TET C3 4 1.355 2.912 0.104 - 1TET C4 5 1.248 2.931 0.190 - 1TET C5 6 1.247 3.039 0.277 - 1TET C6 7 1.128 3.063 0.363 - 1TET C7 8 1.138 3.103 0.502 - 1TET C8 9 1.026 3.151 0.571 - 1TET C9 10 0.900 3.145 0.522 - 1TET O2 11 0.798 3.166 0.609 - 1TET C10 12 0.666 3.159 0.552 - 1TET C11 13 0.886 3.115 0.387 - 1TET C12 14 1.001 3.074 0.305 - 1TET C13 15 1.256 3.088 0.587 - 1TET C14 16 1.287 3.176 0.691 - 1TET C15 17 1.390 3.145 0.781 - 1TET C16 18 1.468 3.034 0.767 - 1TET C17 19 1.443 2.948 0.658 - 1TET C18 20 1.346 2.980 0.568 - 1TET C19 21 1.522 2.820 0.643 - 1TET N1 22 1.616 2.849 0.536 - 1TET C20 23 1.428 2.707 0.622 - 1TET C21 24 1.364 3.122 0.280 - 1TET C22 25 1.472 3.096 0.202 - 1TET H1 26 1.355 2.827 0.036 - 1TET H2 27 1.162 2.866 0.189 - 1TET H3 28 1.026 3.179 0.675 - 1TET H4 29 0.646 3.066 0.497 - 1TET H5 30 0.657 3.246 0.485 - 1TET H6 31 0.589 3.169 0.628 - 1TET H7 32 0.791 3.125 0.338 - 1TET H8 33 0.976 3.063 0.200 - 1TET H9 34 1.231 3.267 0.705 - 1TET H10 35 1.420 3.205 0.866 - 1TET H11 36 1.550 3.004 0.832 - 1TET H12 37 1.327 2.909 0.487 - 1TET H13 38 1.576 2.794 0.734 - 1TET H14 39 1.596 2.925 0.471 - 1TET H15 40 1.384 2.720 0.523 - 1TET H16 41 1.349 2.704 0.697 - 1TET H17 42 1.486 2.614 0.620 - 1TET H18 43 1.362 3.210 0.345 - 1TET H19 44 1.551 3.170 0.206 - 2TET C23 45 1.732 2.781 0.522 - 2TET O3 46 1.751 2.693 0.603 - 2TET C24 47 1.833 2.804 0.417 - 2TET C25 48 1.927 2.707 0.392 - 2TET C26 49 2.023 2.713 0.287 - 2TET C27 50 2.018 2.822 0.203 - 2TET C28 51 2.095 2.823 0.083 - 2TET C29 52 2.081 2.720 -0.024 - 2TET C30 53 2.163 2.734 -0.137 - 2TET C31 54 2.267 2.832 -0.147 - 2TET O4 55 2.371 2.839 -0.243 - 2TET C32 56 2.354 2.759 -0.365 - 2TET C33 57 2.272 2.924 -0.046 - 2TET C34 58 2.178 2.929 0.059 - 2TET C35 59 1.969 2.619 -0.025 - 2TET C36 60 1.996 2.490 -0.074 - 2TET C37 61 1.898 2.386 -0.085 - 2TET C38 62 1.770 2.412 -0.042 - 2TET C39 63 1.737 2.540 0.004 - 2TET C40 64 1.836 2.644 0.010 - 2TET C41 65 1.599 2.562 0.057 - 2TET N2 66 1.524 2.607 -0.057 - 2TET C42 67 1.585 2.670 0.168 - 2TET C43 68 1.921 2.922 0.231 - 2TET C44 69 1.834 2.920 0.337 - 2TET H20 70 1.925 2.614 0.449 - 2TET H21 71 2.085 2.625 0.270 - 2TET H22 72 2.155 2.671 -0.225 - 2TET H23 73 2.435 2.788 -0.432 - 2TET H24 74 2.260 2.788 -0.414 - 2TET H25 75 2.353 2.650 -0.350 - 2TET H26 76 2.348 3.002 -0.044 - 2TET H27 77 2.185 3.016 0.123 - 2TET H28 78 2.092 2.468 -0.119 - 2TET H29 79 1.922 2.284 -0.114 - 2TET H30 80 1.688 2.341 -0.039 - 2TET H31 81 1.809 2.740 0.055 - 2TET H32 82 1.552 2.469 0.092 - 2TET H33 83 1.532 2.707 -0.076 - 2TET H34 84 1.631 2.764 0.138 - 2TET H35 85 1.634 2.637 0.260 - 2TET H36 86 1.479 2.678 0.191 - 2TET H37 87 1.915 3.009 0.166 - 2TET H38 88 1.755 2.993 0.355 - 3TET C45 89 1.451 2.523 -0.140 - 3TET O5 90 1.425 2.406 -0.104 - 3TET C46 91 1.383 2.572 -0.262 - 3TET C47 92 1.418 2.700 -0.308 - 3TET C48 93 1.360 2.745 -0.425 - 3TET C49 94 1.268 2.673 -0.504 - 3TET C50 95 1.206 2.726 -0.634 - 3TET C51 96 1.284 2.781 -0.732 - 3TET C52 97 1.225 2.841 -0.845 - 3TET C53 98 1.085 2.837 -0.865 - 3TET O6 99 1.037 2.903 -0.974 - 3TET C54 100 0.901 2.888 -1.013 - 3TET C55 101 1.007 2.766 -0.771 - 3TET C56 102 1.065 2.723 -0.652 - 3TET C57 103 1.427 2.799 -0.723 - 3TET C58 104 1.511 2.690 -0.730 - 3TET C59 105 1.652 2.706 -0.724 - 3TET C60 106 1.706 2.836 -0.707 - 3TET C61 107 1.624 2.950 -0.712 - 3TET C62 108 1.487 2.930 -0.724 - 3TET C63 109 1.682 3.087 -0.714 - 3TET N3 110 1.645 3.159 -0.594 - 3TET C64 111 1.629 3.167 -0.837 - 3TET C65 112 1.231 2.549 -0.453 - 3TET C66 113 1.287 2.499 -0.334 - 3TET H39 114 1.490 2.763 -0.260 - 3TET H40 115 1.391 2.835 -0.475 - 3TET H41 116 1.279 2.898 -0.919 - 3TET H42 117 0.885 2.782 -1.036 - 3TET H43 118 0.881 2.955 -1.097 - 3TET H44 119 0.831 2.917 -0.933 - 3TET H45 120 0.901 2.756 -0.791 - 3TET H46 121 1.003 2.668 -0.583 - 3TET H47 122 1.470 2.591 -0.748 - 3TET H48 123 1.711 2.617 -0.709 - 3TET H49 124 1.812 2.835 -0.687 - 3TET H50 125 1.436 3.025 -0.726 - 3TET H51 126 1.791 3.082 -0.725 - 3TET H52 127 1.547 3.155 -0.567 - 3TET H53 128 1.637 3.113 -0.932 - 3TET H54 129 1.681 3.260 -0.854 - 3TET H55 130 1.522 3.188 -0.820 - 3TET H56 131 1.173 2.483 -0.517 - 3TET H57 132 1.255 2.400 -0.301 - 4TET C67 133 1.734 3.206 -0.500 - 4TET O7 134 1.853 3.212 -0.523 - 4TET C68 135 1.677 3.268 -0.374 - 4TET C69 136 1.759 3.358 -0.297 - 4TET C70 137 1.706 3.416 -0.178 - 4TET C71 138 1.576 3.379 -0.129 - 4TET C72 139 1.530 3.445 -0.000 - 4TET C73 140 1.398 3.494 0.021 - 4TET C74 141 1.373 3.550 0.145 - 4TET C75 142 1.469 3.551 0.250 - 4TET O8 143 1.436 3.619 0.361 - 4TET C76 144 1.462 3.539 0.480 - 4TET C77 145 1.596 3.493 0.229 - 4TET C78 146 1.623 3.434 0.103 - 4TET C79 147 1.290 3.508 -0.076 - 4TET C80 148 1.158 3.493 -0.040 - 4TET C81 149 1.054 3.509 -0.135 - 4TET C82 150 1.091 3.530 -0.269 - 4TET C83 151 1.222 3.545 -0.305 - 4TET C84 152 1.322 3.538 -0.206 - 4TET C85 153 1.255 3.580 -0.450 - 4TET N4 154 1.336 3.470 -0.501 - 4TET C86 155 1.334 3.710 -0.457 - 4TET C87 156 1.506 3.286 -0.203 - 4TET C88 157 1.550 3.232 -0.324 - 4TET H58 158 1.855 3.391 -0.336 - 4TET H59 159 1.763 3.488 -0.120 - 4TET H60 160 1.285 3.613 0.151 - 4TET H61 161 1.566 3.553 0.512 - 4TET H62 162 1.444 3.433 0.460 - 4TET H63 163 1.392 3.560 0.561 - 4TET H64 164 1.681 3.494 0.298 - 4TET H65 165 1.715 3.378 0.094 - 4TET H66 166 1.136 3.465 0.062 - 4TET H67 167 0.949 3.508 -0.109 - 4TET H68 168 1.017 3.536 -0.348 - 4TET H69 169 1.424 3.562 -0.235 - 4TET H70 170 1.163 3.585 -0.508 - 4TET H71 171 1.437 3.473 -0.482 - 4TET H72 172 1.422 3.697 -0.392 - 4TET H73 173 1.270 3.790 -0.419 - 4TET H74 174 1.372 3.729 -0.558 - 4TET H75 175 1.406 3.262 -0.168 - 4TET H76 176 1.486 3.158 -0.371 - 5CAP C89 177 1.791 3.049 -0.075 - 5CAP O9 178 1.687 3.069 0.028 - 5CAP H77 179 1.751 3.098 -0.165 - 5CAP H78 180 1.810 2.945 -0.101 - 5CAP H79 181 1.886 3.093 -0.043 - 6CAP C90 182 1.212 3.238 -0.852 - 6CAP C91 183 1.130 3.253 -0.722 - 6CAP C92 184 1.129 3.116 -0.650 - 6CAP C93 185 0.989 3.287 -0.765 - 6CAP O10 186 1.172 3.372 -0.647 - 6CAP C94 187 1.296 3.372 -0.590 - 6CAP O11 188 1.371 3.281 -0.584 - 6CAP H80 189 1.165 3.167 -0.922 - 6CAP H81 190 1.309 3.191 -0.830 - 6CAP H82 191 1.231 3.334 -0.901 - 6CAP H83 192 1.231 3.076 -0.650 - 6CAP H84 193 1.061 3.051 -0.705 - 6CAP H85 194 1.089 3.130 -0.550 - 6CAP H86 195 0.988 3.390 -0.801 - 6CAP H87 196 0.945 3.217 -0.836 - 6CAP H88 197 0.918 3.286 -0.682 - 4.33204 4.33204 4.33204 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250000.0 - 197 - 1TET C1 1 1.447 2.753 0.423 - 1TET O1 2 1.450 2.821 0.318 - 1TET C2 3 1.341 2.645 0.430 - 1TET C3 4 1.350 2.536 0.518 - 1TET C4 5 1.246 2.444 0.533 - 1TET C5 6 1.136 2.451 0.443 - 1TET C6 7 1.013 2.365 0.471 - 1TET C7 8 1.019 2.221 0.463 - 1TET C8 9 0.900 2.159 0.496 - 1TET C9 10 0.779 2.222 0.527 - 1TET O2 11 0.663 2.150 0.540 - 1TET C10 12 0.557 2.211 0.609 - 1TET C11 13 0.779 2.359 0.532 - 1TET C12 14 0.894 2.431 0.506 - 1TET C13 15 1.144 2.145 0.437 - 1TET C14 16 1.183 2.034 0.520 - 1TET C15 17 1.300 1.958 0.500 - 1TET C16 18 1.382 1.998 0.397 - 1TET C17 19 1.350 2.109 0.310 - 1TET C18 20 1.232 2.181 0.331 - 1TET C19 21 1.438 2.139 0.188 - 1TET N1 22 1.529 2.241 0.228 - 1TET C20 23 1.363 2.182 0.059 - 1TET C21 24 1.127 2.551 0.345 - 1TET C22 25 1.227 2.647 0.344 - 1TET H1 26 1.444 2.542 0.572 - 1TET H2 27 1.248 2.366 0.608 - 1TET H3 28 0.897 2.050 0.501 - 1TET H4 29 0.513 2.291 0.550 - 1TET H5 30 0.582 2.263 0.701 - 1TET H6 31 0.477 2.138 0.622 - 1TET H7 32 0.693 2.417 0.561 - 1TET H8 33 0.888 2.539 0.516 - 1TET H9 34 1.127 2.008 0.609 - 1TET H10 35 1.325 1.877 0.567 - 1TET H11 36 1.467 1.934 0.377 - 1TET H12 37 1.203 2.257 0.260 - 1TET H13 38 1.490 2.046 0.162 - 1TET H14 39 1.490 2.317 0.283 - 1TET H15 40 1.435 2.162 -0.021 - 1TET H16 41 1.350 2.291 0.055 - 1TET H17 42 1.268 2.129 0.047 - 1TET H18 43 1.045 2.554 0.275 - 1TET H19 44 1.224 2.722 0.265 - 2TET C23 45 1.664 2.228 0.237 - 2TET O3 46 1.723 2.142 0.168 - 2TET C24 47 1.735 2.338 0.311 - 2TET C25 48 1.861 2.371 0.259 - 2TET C26 49 1.927 2.485 0.306 - 2TET C27 50 1.872 2.559 0.407 - 2TET C28 51 1.929 2.683 0.452 - 2TET C29 52 1.952 2.789 0.361 - 2TET C30 53 2.027 2.897 0.399 - 2TET C31 54 2.077 2.905 0.532 - 2TET O4 55 2.157 3.006 0.580 - 2TET C32 56 2.144 3.133 0.522 - 2TET C33 57 2.044 2.810 0.625 - 2TET C34 58 1.967 2.698 0.586 - 2TET C35 59 1.910 2.775 0.218 - 2TET C36 60 2.011 2.797 0.123 - 2TET C37 61 1.982 2.786 -0.017 - 2TET C38 62 1.851 2.763 -0.061 - 2TET C39 63 1.748 2.741 0.035 - 2TET C40 64 1.779 2.753 0.171 - 2TET C41 65 1.612 2.709 -0.011 - 2TET N2 66 1.524 2.822 0.021 - 2TET C42 67 1.548 2.588 0.064 - 2TET C43 68 1.751 2.520 0.469 - 2TET C44 69 1.687 2.405 0.422 - 2TET H20 70 1.903 2.319 0.175 - 2TET H21 71 2.018 2.507 0.252 - 2TET H22 72 2.051 2.976 0.329 - 2TET H23 73 2.209 3.149 0.435 - 2TET H24 74 2.164 3.209 0.597 - 2TET H25 75 2.041 3.145 0.486 - 2TET H26 76 2.081 2.813 0.727 - 2TET H27 77 1.955 2.615 0.657 - 2TET H28 78 2.109 2.830 0.155 - 2TET H29 79 2.058 2.813 -0.090 - 2TET H30 80 1.830 2.764 -0.168 - 2TET H31 81 1.705 2.736 0.249 - 2TET H32 82 1.611 2.683 -0.117 - 2TET H33 83 1.535 2.870 0.110 - 2TET H34 84 1.538 2.600 0.173 - 2TET H35 85 1.612 2.500 0.058 - 2TET H36 86 1.453 2.556 0.018 - 2TET H37 87 1.707 2.575 0.553 - 2TET H38 88 1.590 2.377 0.464 - 3TET C45 89 1.416 2.852 -0.056 - 3TET O5 90 1.390 2.787 -0.159 - 3TET C46 91 1.330 2.959 -0.016 - 3TET C47 92 1.205 2.982 -0.081 - 3TET C48 93 1.128 3.093 -0.052 - 3TET C49 94 1.173 3.184 0.049 - 3TET C50 95 1.087 3.298 0.086 - 3TET C51 96 1.055 3.396 -0.010 - 3TET C52 97 0.971 3.503 0.018 - 3TET C53 98 0.917 3.518 0.150 - 3TET O6 99 0.843 3.631 0.189 - 3TET C54 100 0.778 3.706 0.087 - 3TET C55 101 0.947 3.417 0.246 - 3TET C56 102 1.033 3.307 0.208 - 3TET C57 103 1.114 3.394 -0.144 - 3TET C58 104 1.038 3.391 -0.260 - 3TET C59 105 1.097 3.392 -0.387 - 3TET C60 106 1.231 3.402 -0.401 - 3TET C61 107 1.316 3.400 -0.289 - 3TET C62 108 1.256 3.396 -0.164 - 3TET C63 109 1.466 3.385 -0.307 - 3TET N3 110 1.505 3.486 -0.406 - 3TET C64 111 1.499 3.244 -0.357 - 3TET C65 112 1.294 3.160 0.117 - 3TET C66 113 1.375 3.053 0.084 - 3TET H39 114 1.166 2.913 -0.156 - 3TET H40 115 1.034 3.123 -0.097 - 3TET H41 116 0.957 3.580 -0.058 - 3TET H42 117 0.717 3.643 0.021 - 3TET H43 118 0.844 3.772 0.029 - 3TET H44 119 0.720 3.781 0.141 - 3TET H45 120 0.908 3.418 0.347 - 3TET H46 121 1.048 3.229 0.280 - 3TET H47 122 0.929 3.388 -0.259 - 3TET H48 123 1.029 3.390 -0.471 - 3TET H49 124 1.277 3.410 -0.498 - 3TET H50 125 1.318 3.399 -0.074 - 3TET H51 126 1.502 3.409 -0.207 - 3TET H52 127 1.457 3.483 -0.495 - 3TET H53 128 1.467 3.221 -0.459 - 3TET H54 129 1.454 3.171 -0.288 - 3TET H55 130 1.607 3.231 -0.365 - 3TET H56 131 1.316 3.226 0.200 - 3TET H57 132 1.466 3.031 0.137 - 4TET C67 133 1.632 3.557 -0.395 - 4TET O7 134 1.703 3.527 -0.300 - 4TET C68 135 1.675 3.646 -0.503 - 4TET C69 136 1.807 3.702 -0.506 - 4TET C70 137 1.850 3.781 -0.613 - 4TET C71 138 1.761 3.812 -0.720 - 4TET C72 139 1.811 3.885 -0.838 - 4TET C73 140 1.795 3.845 -0.976 - 4TET C74 141 1.852 3.932 -1.073 - 4TET C75 142 1.932 4.040 -1.040 - 4TET O8 143 1.979 4.118 -1.141 - 4TET C76 144 2.010 4.251 -1.114 - 4TET C77 145 1.945 4.077 -0.903 - 4TET C78 146 1.880 4.004 -0.807 - 4TET C79 147 1.720 3.728 -1.024 - 4TET C80 148 1.636 3.737 -1.139 - 4TET C81 149 1.578 3.615 -1.193 - 4TET C82 150 1.592 3.490 -1.131 - 4TET C83 151 1.672 3.477 -1.014 - 4TET C84 152 1.739 3.596 -0.965 - 4TET C85 153 1.688 3.342 -0.947 - 4TET N4 154 1.630 3.351 -0.810 - 4TET C86 155 1.836 3.300 -0.940 - 4TET C87 156 1.629 3.764 -0.715 - 4TET C88 157 1.592 3.678 -0.611 - 4TET H58 158 1.879 3.678 -0.427 - 4TET H59 159 1.952 3.815 -0.622 - 4TET H60 160 1.837 3.916 -1.180 - 4TET H61 161 2.023 4.308 -1.205 - 4TET H62 162 2.099 4.270 -1.052 - 4TET H63 163 1.931 4.295 -1.054 - 4TET H64 164 2.016 4.153 -0.874 - 4TET H65 165 1.894 4.041 -0.707 - 4TET H66 166 1.634 3.827 -1.199 - 4TET H67 167 1.524 3.614 -1.288 - 4TET H68 168 1.536 3.409 -1.177 - 4TET H69 169 1.815 3.598 -0.888 - 4TET H70 170 1.639 3.259 -0.998 - 4TET H71 171 1.689 3.322 -0.731 - 4TET H72 172 1.895 3.370 -0.879 - 4TET H73 173 1.883 3.291 -1.038 - 4TET H74 174 1.840 3.201 -0.896 - 4TET H75 175 1.559 3.779 -0.797 - 4TET H76 176 1.489 3.646 -0.609 - 5CAP C89 177 1.614 2.874 0.543 - 5CAP O9 178 1.521 2.767 0.532 - 5CAP H77 179 1.558 2.967 0.561 - 5CAP H78 180 1.679 2.889 0.457 - 5CAP H79 181 1.678 2.857 0.629 - 6CAP C90 182 1.307 3.109 -0.761 - 6CAP C91 183 1.297 3.224 -0.862 - 6CAP C92 184 1.189 3.313 -0.818 - 6CAP C93 185 1.264 3.164 -1.000 - 6CAP O10 186 1.421 3.296 -0.887 - 6CAP C94 187 1.498 3.351 -0.790 - 6CAP O11 188 1.465 3.397 -0.683 - 6CAP H80 189 1.319 3.141 -0.658 - 6CAP H81 190 1.391 3.048 -0.796 - 6CAP H82 191 1.218 3.046 -0.768 - 6CAP H83 192 1.089 3.269 -0.825 - 6CAP H84 193 1.188 3.393 -0.891 - 6CAP H85 194 1.203 3.351 -0.716 - 6CAP H86 195 1.350 3.123 -1.052 - 6CAP H87 196 1.188 3.087 -0.992 - 6CAP H88 197 1.217 3.242 -1.061 - 4.34819 4.34819 4.34819 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272000.0 - 197 - 1TET C1 1 1.712 3.204 0.535 - 1TET O1 2 1.755 3.316 0.559 - 1TET C2 3 1.597 3.184 0.443 - 1TET C3 4 1.573 3.052 0.388 - 1TET C4 5 1.469 3.028 0.304 - 1TET C5 6 1.373 3.127 0.276 - 1TET C6 7 1.250 3.107 0.189 - 1TET C7 8 1.183 2.983 0.177 - 1TET C8 9 1.074 2.973 0.093 - 1TET C9 10 1.032 3.077 0.013 - 1TET O2 11 0.929 3.059 -0.081 - 1TET C10 12 0.866 3.171 -0.141 - 1TET C11 13 1.102 3.199 0.020 - 1TET C12 14 1.206 3.215 0.105 - 1TET C13 15 1.211 2.866 0.261 - 1TET C14 16 1.222 2.874 0.400 - 1TET C15 17 1.254 2.757 0.468 - 1TET C16 18 1.284 2.635 0.410 - 1TET C17 19 1.280 2.629 0.268 - 1TET C18 20 1.250 2.747 0.195 - 1TET C19 21 1.319 2.499 0.202 - 1TET N1 22 1.467 2.504 0.170 - 1TET C20 23 1.245 2.475 0.065 - 1TET C21 24 1.396 3.254 0.331 - 1TET C22 25 1.504 3.281 0.411 - 1TET H1 26 1.637 2.969 0.414 - 1TET H2 27 1.466 2.927 0.265 - 1TET H3 28 1.034 2.874 0.080 - 1TET H4 29 0.827 3.235 -0.061 - 1TET H5 30 0.786 3.140 -0.209 - 1TET H6 31 0.936 3.224 -0.205 - 1TET H7 32 1.069 3.289 -0.031 - 1TET H8 33 1.261 3.308 0.107 - 1TET H9 34 1.194 2.966 0.451 - 1TET H10 35 1.263 2.770 0.575 - 1TET H11 36 1.313 2.552 0.473 - 1TET H12 37 1.259 2.751 0.087 - 1TET H13 38 1.296 2.412 0.263 - 1TET H14 39 1.500 2.569 0.099 - 1TET H15 40 1.276 2.545 -0.013 - 1TET H16 41 1.136 2.486 0.077 - 1TET H17 42 1.254 2.372 0.032 - 1TET H18 43 1.320 3.332 0.327 - 1TET H19 44 1.500 3.380 0.455 - 2TET C23 45 1.569 2.465 0.262 - 2TET O3 46 1.536 2.409 0.367 - 2TET C24 47 1.708 2.467 0.216 - 2TET C25 48 1.739 2.479 0.077 - 2TET C26 49 1.874 2.501 0.033 - 2TET C27 50 1.976 2.515 0.128 - 2TET C28 51 2.115 2.544 0.079 - 2TET C29 52 2.147 2.655 -0.012 - 2TET C30 53 2.282 2.663 -0.056 - 2TET C31 54 2.376 2.568 -0.028 - 2TET O4 55 2.497 2.579 -0.093 - 2TET C32 56 2.609 2.486 -0.060 - 2TET C33 57 2.344 2.466 0.056 - 2TET C34 58 2.219 2.457 0.113 - 2TET C35 59 2.058 2.766 -0.067 - 2TET C36 60 2.078 2.823 -0.194 - 2TET C37 61 2.004 2.930 -0.243 - 2TET C38 62 1.896 2.974 -0.172 - 2TET C39 63 1.860 2.916 -0.047 - 2TET C40 64 1.944 2.814 0.006 - 2TET C41 65 1.735 2.949 0.035 - 2TET N2 66 1.619 2.940 -0.056 - 2TET C42 67 1.745 3.092 0.092 - 2TET C43 68 1.952 2.489 0.263 - 2TET C44 69 1.820 2.466 0.310 - 2TET H20 70 1.662 2.475 0.001 - 2TET H21 71 1.902 2.506 -0.071 - 2TET H22 72 2.316 2.743 -0.120 - 2TET H23 73 2.633 2.489 0.046 - 2TET H24 74 2.698 2.510 -0.120 - 2TET H25 75 2.577 2.386 -0.094 - 2TET H26 76 2.421 2.396 0.081 - 2TET H27 77 2.215 2.377 0.185 - 2TET H28 78 2.148 2.786 -0.267 - 2TET H29 79 2.027 2.959 -0.345 - 2TET H30 80 1.840 3.053 -0.219 - 2TET H31 81 1.918 2.771 0.102 - 2TET H32 82 1.724 2.872 0.113 - 2TET H33 83 1.582 3.022 -0.104 - 2TET H34 84 1.656 3.123 0.149 - 2TET H35 85 1.756 3.155 0.004 - 2TET H36 86 1.833 3.105 0.155 - 2TET H37 87 2.036 2.487 0.333 - 2TET H38 88 1.806 2.456 0.418 - 3TET C45 89 1.521 2.840 -0.039 - 3TET O5 90 1.541 2.746 0.043 - 3TET C46 91 1.415 2.837 -0.134 - 3TET C47 92 1.329 2.947 -0.143 - 3TET C48 93 1.226 2.943 -0.237 - 3TET C49 94 1.210 2.835 -0.327 - 3TET C50 95 1.100 2.825 -0.421 - 3TET C51 96 1.126 2.814 -0.557 - 3TET C52 97 1.013 2.805 -0.643 - 3TET C53 98 0.880 2.812 -0.594 - 3TET O6 99 0.767 2.809 -0.672 - 3TET C54 100 0.779 2.847 -0.806 - 3TET C55 101 0.863 2.825 -0.455 - 3TET C56 102 0.968 2.837 -0.372 - 3TET C57 103 1.257 2.804 -0.613 - 3TET C58 104 1.291 2.683 -0.681 - 3TET C59 105 1.421 2.672 -0.741 - 3TET C60 106 1.498 2.783 -0.736 - 3TET C61 107 1.471 2.900 -0.665 - 3TET C62 108 1.349 2.904 -0.600 - 3TET C63 109 1.567 3.019 -0.664 - 3TET N3 110 1.551 3.092 -0.535 - 3TET C64 111 1.518 3.121 -0.771 - 3TET C65 112 1.296 2.720 -0.313 - 3TET C66 113 1.392 2.724 -0.216 - 3TET H39 114 1.343 3.028 -0.072 - 3TET H40 115 1.163 3.029 -0.260 - 3TET H41 116 1.037 2.800 -0.748 - 3TET H42 117 0.850 2.782 -0.860 - 3TET H43 118 0.820 2.948 -0.812 - 3TET H44 119 0.681 2.845 -0.856 - 3TET H45 120 0.761 2.823 -0.419 - 3TET H46 121 0.950 2.832 -0.266 - 3TET H47 122 1.217 2.603 -0.682 - 3TET H48 123 1.455 2.582 -0.792 - 3TET H49 124 1.595 2.767 -0.783 - 3TET H50 125 1.328 2.987 -0.533 - 3TET H51 126 1.673 2.996 -0.678 - 3TET H52 127 1.458 3.134 -0.523 - 3TET H53 128 1.586 3.205 -0.783 - 3TET H54 129 1.411 3.147 -0.759 - 3TET H55 130 1.520 3.067 -0.867 - 3TET H56 131 1.294 2.637 -0.383 - 3TET H57 132 1.456 2.636 -0.204 - 4TET C67 133 1.654 3.134 -0.457 - 4TET O7 134 1.770 3.105 -0.483 - 4TET C68 135 1.630 3.221 -0.337 - 4TET C69 136 1.723 3.311 -0.279 - 4TET C70 137 1.695 3.382 -0.168 - 4TET C71 138 1.573 3.369 -0.104 - 4TET C72 139 1.551 3.446 0.024 - 4TET C73 140 1.436 3.531 0.047 - 4TET C74 141 1.425 3.594 0.167 - 4TET C75 142 1.524 3.594 0.265 - 4TET O8 143 1.509 3.669 0.376 - 4TET C76 144 1.621 3.687 0.468 - 4TET C77 145 1.641 3.518 0.236 - 4TET C78 146 1.652 3.443 0.121 - 4TET C79 147 1.327 3.558 -0.052 - 4TET C80 148 1.192 3.561 -0.013 - 4TET C81 149 1.088 3.574 -0.107 - 4TET C82 150 1.112 3.590 -0.244 - 4TET C83 151 1.251 3.586 -0.283 - 4TET C84 152 1.352 3.566 -0.185 - 4TET C85 153 1.291 3.598 -0.429 - 4TET N4 154 1.350 3.470 -0.465 - 4TET C86 155 1.393 3.712 -0.448 - 4TET C87 156 1.477 3.280 -0.162 - 4TET C88 157 1.506 3.208 -0.280 - 4TET H58 158 1.823 3.328 -0.318 - 4TET H59 159 1.774 3.439 -0.120 - 4TET H60 160 1.336 3.654 0.185 - 4TET H61 161 1.630 3.592 0.521 - 4TET H62 162 1.590 3.760 0.544 - 4TET H63 163 1.715 3.717 0.421 - 4TET H64 164 1.717 3.515 0.313 - 4TET H65 165 1.737 3.379 0.101 - 4TET H66 166 1.166 3.528 0.086 - 4TET H67 167 0.982 3.560 -0.085 - 4TET H68 168 1.040 3.609 -0.322 - 4TET H69 169 1.454 3.551 -0.219 - 4TET H70 170 1.203 3.618 -0.489 - 4TET H71 171 1.427 3.432 -0.410 - 4TET H72 172 1.410 3.733 -0.555 - 4TET H73 173 1.491 3.692 -0.404 - 4TET H74 174 1.359 3.806 -0.404 - 4TET H75 175 1.381 3.260 -0.114 - 4TET H76 176 1.442 3.125 -0.306 - 5CAP C89 177 1.839 3.105 0.705 - 5CAP O9 178 1.744 3.087 0.599 - 5CAP H77 179 1.936 3.132 0.663 - 5CAP H78 180 1.856 3.008 0.751 - 5CAP H79 181 1.806 3.173 0.783 - 6CAP C90 182 1.056 3.161 -0.592 - 6CAP C91 183 1.065 3.310 -0.630 - 6CAP C92 184 0.931 3.375 -0.630 - 6CAP C93 185 1.129 3.333 -0.769 - 6CAP O10 186 1.133 3.390 -0.538 - 6CAP C94 187 1.267 3.374 -0.520 - 6CAP O11 188 1.329 3.271 -0.527 - 6CAP H80 189 0.999 3.106 -0.667 - 6CAP H81 190 1.014 3.156 -0.491 - 6CAP H82 191 1.154 3.115 -0.602 - 6CAP H83 192 0.866 3.335 -0.708 - 6CAP H84 193 0.938 3.483 -0.647 - 6CAP H85 194 0.874 3.369 -0.537 - 6CAP H86 195 1.077 3.282 -0.850 - 6CAP H87 196 1.133 3.442 -0.777 - 6CAP H88 197 1.234 3.299 -0.770 - 4.33269 4.33269 4.33269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274000.0 - 197 - 1TET C1 1 0.720 3.165 0.077 - 1TET O1 2 0.669 3.134 -0.032 - 1TET C2 3 0.752 3.054 0.164 - 1TET C3 4 0.753 2.918 0.123 - 1TET C4 5 0.790 2.816 0.209 - 1TET C5 6 0.834 2.845 0.335 - 1TET C6 7 0.879 2.745 0.430 - 1TET C7 8 1.006 2.750 0.492 - 1TET C8 9 1.036 2.651 0.591 - 1TET C9 10 0.942 2.553 0.634 - 1TET O2 11 0.961 2.459 0.734 - 1TET C10 12 1.092 2.458 0.799 - 1TET C11 13 0.819 2.552 0.568 - 1TET C12 14 0.785 2.649 0.472 - 1TET C13 15 1.110 2.852 0.460 - 1TET C14 16 1.172 2.923 0.569 - 1TET C15 17 1.269 3.025 0.559 - 1TET C16 18 1.302 3.051 0.424 - 1TET C17 19 1.248 2.987 0.315 - 1TET C18 20 1.151 2.890 0.335 - 1TET C19 21 1.308 3.011 0.176 - 1TET N1 22 1.446 2.971 0.167 - 1TET C20 23 1.302 3.167 0.139 - 1TET C21 24 0.835 2.977 0.385 - 1TET C22 25 0.799 3.083 0.302 - 1TET H1 26 0.720 2.890 0.024 - 1TET H2 27 0.789 2.713 0.173 - 1TET H3 28 1.135 2.656 0.634 - 1TET H4 29 1.107 2.390 0.885 - 1TET H5 30 1.109 2.556 0.843 - 1TET H6 31 1.176 2.431 0.735 - 1TET H7 32 0.750 2.480 0.609 - 1TET H8 33 0.689 2.659 0.423 - 1TET H9 34 1.147 2.907 0.675 - 1TET H10 35 1.317 3.072 0.644 - 1TET H11 36 1.382 3.121 0.407 - 1TET H12 37 1.100 2.835 0.257 - 1TET H13 38 1.252 2.953 0.102 - 1TET H14 39 1.514 3.010 0.234 - 1TET H15 40 1.350 3.190 0.043 - 1TET H16 41 1.350 3.222 0.220 - 1TET H17 42 1.201 3.207 0.131 - 1TET H18 43 0.849 3.005 0.490 - 1TET H19 44 0.807 3.184 0.339 - 2TET C23 45 1.496 2.884 0.073 - 2TET O3 46 1.416 2.836 -0.006 - 2TET C24 47 1.640 2.844 0.071 - 2TET C25 48 1.684 2.718 0.022 - 2TET C26 49 1.819 2.683 0.021 - 2TET C27 50 1.917 2.774 0.073 - 2TET C28 51 2.065 2.745 0.076 - 2TET C29 52 2.162 2.836 0.037 - 2TET C30 53 2.298 2.812 0.054 - 2TET C31 54 2.339 2.691 0.108 - 2TET O4 55 2.477 2.678 0.134 - 2TET C32 56 2.534 2.551 0.153 - 2TET C33 57 2.244 2.592 0.144 - 2TET C34 58 2.107 2.616 0.128 - 2TET C35 59 2.127 2.956 -0.036 - 2TET C36 60 2.180 3.080 0.013 - 2TET C37 61 2.152 3.198 -0.057 - 2TET C38 62 2.080 3.195 -0.174 - 2TET C39 63 2.027 3.077 -0.228 - 2TET C40 64 2.046 2.961 -0.155 - 2TET C41 65 1.950 3.077 -0.361 - 2TET N2 66 1.821 3.014 -0.342 - 2TET C42 67 2.021 3.014 -0.466 - 2TET C43 68 1.873 2.905 0.123 - 2TET C44 69 1.737 2.933 0.117 - 2TET H20 70 1.602 2.662 -0.022 - 2TET H21 71 1.846 2.585 -0.020 - 2TET H22 72 2.376 2.876 0.014 - 2TET H23 73 2.509 2.482 0.072 - 2TET H24 74 2.505 2.512 0.251 - 2TET H25 75 2.643 2.556 0.149 - 2TET H26 76 2.277 2.496 0.183 - 2TET H27 77 2.029 2.552 0.170 - 2TET H28 78 2.241 3.091 0.102 - 2TET H29 79 2.197 3.294 -0.031 - 2TET H30 80 2.073 3.292 -0.225 - 2TET H31 81 1.995 2.871 -0.185 - 2TET H32 82 1.947 3.184 -0.383 - 2TET H33 83 1.813 2.932 -0.283 - 2TET H34 84 2.119 3.060 -0.483 - 2TET H35 85 1.962 3.014 -0.559 - 2TET H36 86 2.047 2.911 -0.445 - 2TET H37 87 1.941 2.980 0.160 - 2TET H38 88 1.708 3.025 0.166 - 3TET C45 89 1.711 3.039 -0.421 - 3TET O5 90 1.716 3.129 -0.503 - 3TET C46 91 1.596 2.947 -0.403 - 3TET C47 92 1.585 2.856 -0.298 - 3TET C48 93 1.485 2.757 -0.302 - 3TET C49 94 1.394 2.755 -0.405 - 3TET C50 95 1.313 2.639 -0.426 - 3TET C51 96 1.174 2.647 -0.443 - 3TET C52 97 1.108 2.521 -0.453 - 3TET C53 98 1.168 2.403 -0.451 - 3TET O6 99 1.107 2.279 -0.479 - 3TET C54 100 0.963 2.268 -0.486 - 3TET C55 101 1.307 2.399 -0.437 - 3TET C56 102 1.376 2.515 -0.422 - 3TET C57 103 1.092 2.770 -0.455 - 3TET C58 104 1.008 2.797 -0.561 - 3TET C59 105 0.924 2.918 -0.569 - 3TET C60 106 0.946 3.009 -0.465 - 3TET C61 107 1.032 2.983 -0.356 - 3TET C62 108 1.103 2.865 -0.354 - 3TET C63 109 1.048 3.076 -0.237 - 3TET N3 110 1.185 3.111 -0.219 - 3TET C64 111 0.987 3.013 -0.110 - 3TET C65 112 1.405 2.852 -0.508 - 3TET C66 113 1.502 2.953 -0.506 - 3TET H39 114 1.652 2.854 -0.211 - 3TET H40 115 1.467 2.681 -0.227 - 3TET H41 116 1.000 2.523 -0.452 - 3TET H42 117 0.935 2.321 -0.577 - 3TET H43 118 0.909 2.313 -0.402 - 3TET H44 119 0.942 2.161 -0.501 - 3TET H45 120 1.361 2.305 -0.433 - 3TET H46 121 1.482 2.496 -0.407 - 3TET H47 122 1.003 2.720 -0.637 - 3TET H48 123 0.862 2.941 -0.655 - 3TET H49 124 0.889 3.101 -0.470 - 3TET H50 125 1.166 2.838 -0.271 - 3TET H51 126 0.988 3.166 -0.251 - 3TET H52 127 1.248 3.057 -0.160 - 3TET H53 128 0.996 2.905 -0.095 - 3TET H54 129 0.879 3.026 -0.127 - 3TET H55 130 1.014 3.065 -0.018 - 3TET H56 131 1.332 2.848 -0.589 - 3TET H57 132 1.503 3.030 -0.582 - 4TET C67 133 1.227 3.230 -0.272 - 4TET O7 134 1.157 3.303 -0.342 - 4TET C68 135 1.361 3.276 -0.233 - 4TET C69 136 1.463 3.183 -0.204 - 4TET C70 137 1.582 3.232 -0.148 - 4TET C71 138 1.611 3.364 -0.139 - 4TET C72 139 1.740 3.407 -0.079 - 4TET C73 140 1.829 3.497 -0.135 - 4TET C74 141 1.940 3.538 -0.065 - 4TET C75 142 1.972 3.489 0.059 - 4TET O8 143 2.090 3.545 0.116 - 4TET C76 144 2.147 3.477 0.223 - 4TET C77 145 1.894 3.390 0.113 - 4TET C78 146 1.784 3.342 0.034 - 4TET C79 147 1.810 3.550 -0.267 - 4TET C80 148 1.803 3.698 -0.286 - 4TET C81 149 1.792 3.759 -0.410 - 4TET C82 150 1.775 3.682 -0.525 - 4TET C83 151 1.780 3.540 -0.509 - 4TET C84 152 1.790 3.478 -0.382 - 4TET C85 153 1.771 3.457 -0.632 - 4TET N4 154 1.652 3.374 -0.626 - 4TET C86 155 1.894 3.371 -0.654 - 4TET C87 156 1.507 3.450 -0.166 - 4TET C88 157 1.384 3.411 -0.213 - 4TET H58 158 1.442 3.077 -0.214 - 4TET H59 159 1.662 3.161 -0.127 - 4TET H60 160 2.014 3.600 -0.113 - 4TET H61 161 2.163 3.373 0.197 - 4TET H62 162 2.083 3.484 0.311 - 4TET H63 163 2.245 3.523 0.242 - 4TET H64 164 1.918 3.345 0.209 - 4TET H65 165 1.724 3.262 0.076 - 4TET H66 166 1.816 3.752 -0.192 - 4TET H67 167 1.772 3.866 -0.412 - 4TET H68 168 1.750 3.732 -0.618 - 4TET H69 169 1.790 3.369 -0.370 - 4TET H70 170 1.766 3.524 -0.718 - 4TET H71 171 1.656 3.298 -0.558 - 4TET H72 172 1.883 3.321 -0.751 - 4TET H73 173 1.915 3.297 -0.578 - 4TET H74 174 1.981 3.438 -0.657 - 4TET H75 175 1.535 3.554 -0.150 - 4TET H76 176 1.312 3.488 -0.238 - 5CAP C89 177 0.686 3.404 0.035 - 5CAP O9 178 0.723 3.293 0.123 - 5CAP H77 179 0.688 3.494 0.096 - 5CAP H78 180 0.588 3.386 -0.009 - 5CAP H79 181 0.758 3.413 -0.046 - 6CAP C90 182 1.319 3.291 -0.874 - 6CAP C91 183 1.306 3.308 -0.722 - 6CAP C92 184 1.237 3.177 -0.673 - 6CAP C93 185 1.228 3.436 -0.672 - 6CAP O10 186 1.437 3.310 -0.665 - 6CAP C94 187 1.530 3.403 -0.680 - 6CAP O11 188 1.510 3.519 -0.725 - 6CAP H80 189 1.223 3.262 -0.917 - 6CAP H81 190 1.392 3.214 -0.896 - 6CAP H82 191 1.348 3.386 -0.920 - 6CAP H83 192 1.252 3.169 -0.565 - 6CAP H84 193 1.277 3.081 -0.709 - 6CAP H85 194 1.130 3.183 -0.698 - 6CAP H86 195 1.120 3.418 -0.676 - 6CAP H87 196 1.259 3.460 -0.569 - 6CAP H88 197 1.252 3.524 -0.732 - 4.35214 4.35214 4.35214 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276000.0 - 197 - 1TET C1 1 1.296 3.378 0.391 - 1TET O1 2 1.331 3.453 0.480 - 1TET C2 3 1.320 3.407 0.248 - 1TET C3 4 1.346 3.538 0.212 - 1TET C4 5 1.366 3.573 0.080 - 1TET C5 6 1.369 3.481 -0.023 - 1TET C6 7 1.384 3.515 -0.167 - 1TET C7 8 1.500 3.568 -0.215 - 1TET C8 9 1.514 3.595 -0.348 - 1TET C9 10 1.411 3.570 -0.436 - 1TET O2 11 1.423 3.599 -0.569 - 1TET C10 12 1.395 3.490 -0.659 - 1TET C11 13 1.291 3.519 -0.388 - 1TET C12 14 1.275 3.491 -0.251 - 1TET C13 15 1.620 3.596 -0.131 - 1TET C14 16 1.682 3.716 -0.145 - 1TET C15 17 1.803 3.751 -0.081 - 1TET C16 18 1.856 3.662 0.016 - 1TET C17 19 1.794 3.533 0.030 - 1TET C18 20 1.681 3.499 -0.047 - 1TET C19 21 1.841 3.433 0.132 - 1TET N1 22 1.867 3.309 0.060 - 1TET C20 23 1.731 3.416 0.229 - 1TET C21 24 1.344 3.350 0.011 - 1TET C22 25 1.316 3.314 0.138 - 1TET H1 26 1.353 3.615 0.289 - 1TET H2 27 1.385 3.676 0.052 - 1TET H3 28 1.601 3.645 -0.386 - 1TET H4 29 1.486 3.435 -0.684 - 1TET H5 30 1.361 3.544 -0.748 - 1TET H6 31 1.312 3.424 -0.634 - 1TET H7 32 1.207 3.496 -0.454 - 1TET H8 33 1.183 3.450 -0.212 - 1TET H9 34 1.634 3.787 -0.212 - 1TET H10 35 1.839 3.851 -0.100 - 1TET H11 36 1.949 3.677 0.071 - 1TET H12 37 1.632 3.405 -0.028 - 1TET H13 38 1.931 3.469 0.183 - 1TET H14 39 1.818 3.289 -0.027 - 1TET H15 40 1.648 3.364 0.181 - 1TET H16 41 1.689 3.507 0.271 - 1TET H17 42 1.769 3.348 0.307 - 1TET H18 43 1.344 3.269 -0.061 - 1TET H19 44 1.289 3.211 0.158 - 2TET C23 45 1.966 3.224 0.088 - 2TET O3 46 2.034 3.240 0.195 - 2TET C24 47 2.016 3.123 -0.007 - 2TET C25 48 2.095 3.015 0.032 - 2TET C26 49 2.139 2.918 -0.057 - 2TET C27 50 2.112 2.926 -0.192 - 2TET C28 51 2.152 2.824 -0.288 - 2TET C29 52 2.150 2.679 -0.267 - 2TET C30 53 2.182 2.592 -0.372 - 2TET C31 54 2.221 2.635 -0.497 - 2TET O4 55 2.238 2.539 -0.597 - 2TET C32 56 2.241 2.585 -0.730 - 2TET C33 57 2.228 2.778 -0.517 - 2TET C34 58 2.193 2.865 -0.421 - 2TET C35 59 2.090 2.622 -0.145 - 2TET C36 60 2.156 2.505 -0.090 - 2TET C37 61 2.098 2.434 0.015 - 2TET C38 62 1.981 2.478 0.071 - 2TET C39 63 1.911 2.591 0.021 - 2TET C40 64 1.966 2.660 -0.089 - 2TET C41 65 1.776 2.635 0.078 - 2TET N2 66 1.688 2.627 -0.038 - 2TET C42 67 1.792 2.767 0.148 - 2TET C43 68 2.040 3.036 -0.235 - 2TET C44 69 1.991 3.133 -0.144 - 2TET H20 70 2.119 2.997 0.137 - 2TET H21 71 2.187 2.830 -0.017 - 2TET H22 72 2.169 2.485 -0.361 - 2TET H23 73 2.153 2.647 -0.751 - 2TET H24 74 2.238 2.501 -0.801 - 2TET H25 75 2.325 2.650 -0.757 - 2TET H26 76 2.258 2.817 -0.614 - 2TET H27 77 2.203 2.973 -0.432 - 2TET H28 78 2.245 2.472 -0.140 - 2TET H29 79 2.150 2.352 0.062 - 2TET H30 80 1.933 2.427 0.154 - 2TET H31 81 1.915 2.741 -0.139 - 2TET H32 82 1.742 2.563 0.153 - 2TET H33 83 1.734 2.609 -0.127 - 2TET H34 84 1.696 2.803 0.184 - 2TET H35 85 1.828 2.844 0.078 - 2TET H36 86 1.855 2.755 0.237 - 2TET H37 87 2.013 3.048 -0.340 - 2TET H38 88 1.939 3.224 -0.168 - 3TET C45 89 1.552 2.627 -0.032 - 3TET O5 90 1.496 2.621 0.075 - 3TET C46 91 1.471 2.635 -0.153 - 3TET C47 92 1.522 2.643 -0.284 - 3TET C48 93 1.443 2.656 -0.399 - 3TET C49 94 1.309 2.673 -0.385 - 3TET C50 95 1.222 2.689 -0.499 - 3TET C51 96 1.250 2.779 -0.607 - 3TET C52 97 1.161 2.773 -0.718 - 3TET C53 98 1.042 2.691 -0.718 - 3TET O6 99 0.950 2.675 -0.817 - 3TET C54 100 0.964 2.743 -0.946 - 3TET C55 101 1.012 2.621 -0.612 - 3TET C56 102 1.104 2.611 -0.503 - 3TET C57 103 1.365 2.874 -0.604 - 3TET C58 104 1.446 2.886 -0.717 - 3TET C59 105 1.572 2.947 -0.709 - 3TET C60 106 1.606 3.017 -0.592 - 3TET C61 107 1.514 3.030 -0.482 - 3TET C62 108 1.395 2.958 -0.493 - 3TET C63 109 1.559 3.104 -0.365 - 3TET N3 110 1.506 3.036 -0.247 - 3TET C64 111 1.499 3.244 -0.376 - 3TET C65 112 1.250 2.669 -0.254 - 3TET C66 113 1.328 2.643 -0.139 - 3TET H39 114 1.629 2.633 -0.298 - 3TET H40 115 1.485 2.664 -0.499 - 3TET H41 116 1.183 2.837 -0.804 - 3TET H42 117 0.954 2.848 -0.918 - 3TET H43 118 0.885 2.721 -1.018 - 3TET H44 119 1.058 2.723 -0.999 - 3TET H45 120 0.923 2.561 -0.598 - 3TET H46 121 1.079 2.548 -0.419 - 3TET H47 122 1.419 2.836 -0.811 - 3TET H48 123 1.628 2.949 -0.802 - 3TET H49 124 1.700 3.070 -0.581 - 3TET H50 125 1.327 2.944 -0.409 - 3TET H51 126 1.668 3.114 -0.364 - 3TET H52 127 1.416 2.988 -0.257 - 3TET H53 128 1.540 3.303 -0.459 - 3TET H54 129 1.532 3.294 -0.284 - 3TET H55 130 1.389 3.245 -0.383 - 3TET H56 131 1.141 2.673 -0.247 - 3TET H57 132 1.285 2.637 -0.040 - 4TET C67 133 1.556 3.061 -0.119 - 4TET O7 134 1.648 3.143 -0.112 - 4TET C68 135 1.489 3.020 0.005 - 4TET C69 136 1.528 3.068 0.130 - 4TET C70 137 1.472 3.034 0.251 - 4TET C71 138 1.372 2.942 0.254 - 4TET C72 139 1.316 2.911 0.391 - 4TET C73 140 1.180 2.887 0.419 - 4TET C74 141 1.133 2.862 0.551 - 4TET C75 142 1.220 2.840 0.659 - 4TET O8 143 1.175 2.808 0.781 - 4TET C76 144 1.250 2.855 0.889 - 4TET C77 145 1.355 2.861 0.628 - 4TET C78 146 1.403 2.894 0.499 - 4TET C79 147 1.067 2.887 0.322 - 4TET C80 148 0.979 2.779 0.313 - 4TET C81 149 0.871 2.782 0.220 - 4TET C82 150 0.864 2.894 0.130 - 4TET C83 151 0.953 3.001 0.134 - 4TET C84 152 1.057 2.996 0.235 - 4TET C85 153 0.945 3.113 0.035 - 4TET N4 154 1.069 3.109 -0.048 - 4TET C86 155 0.934 3.252 0.086 - 4TET C87 156 1.320 2.889 0.135 - 4TET C88 157 1.384 2.922 0.011 - 4TET H58 158 1.604 3.145 0.132 - 4TET H59 159 1.523 3.074 0.337 - 4TET H60 160 1.029 2.864 0.576 - 4TET H61 161 1.206 2.839 0.988 - 4TET H62 162 1.274 2.961 0.878 - 4TET H63 163 1.347 2.805 0.889 - 4TET H64 164 1.430 2.858 0.706 - 4TET H65 165 1.509 2.913 0.486 - 4TET H66 166 0.980 2.695 0.382 - 4TET H67 167 0.797 2.704 0.215 - 4TET H68 168 0.786 2.892 0.055 - 4TET H69 169 1.116 3.086 0.245 - 4TET H70 170 0.864 3.096 -0.036 - 4TET H71 171 1.159 3.077 -0.009 - 4TET H72 172 1.021 3.279 0.148 - 4TET H73 173 0.844 3.269 0.147 - 4TET H74 174 0.924 3.315 -0.002 - 4TET H75 175 1.239 2.816 0.141 - 4TET H76 176 1.342 2.879 -0.080 - 5CAP C89 177 1.183 3.227 0.542 - 5CAP O9 178 1.212 3.267 0.408 - 5CAP H77 179 1.118 3.139 0.543 - 5CAP H78 180 1.122 3.304 0.591 - 5CAP H79 181 1.268 3.205 0.606 - 6CAP C90 182 0.811 3.145 -0.437 - 6CAP C91 183 0.953 3.090 -0.397 - 6CAP C92 184 1.061 3.165 -0.479 - 6CAP C93 185 0.967 2.936 -0.429 - 6CAP O10 186 0.967 3.116 -0.256 - 6CAP C94 187 1.076 3.088 -0.183 - 6CAP O11 188 1.188 3.062 -0.223 - 6CAP H80 189 0.802 3.250 -0.405 - 6CAP H81 190 0.732 3.095 -0.380 - 6CAP H82 191 0.787 3.136 -0.543 - 6CAP H83 192 1.069 3.270 -0.449 - 6CAP H84 193 1.040 3.187 -0.584 - 6CAP H85 194 1.161 3.120 -0.482 - 6CAP H86 195 0.905 2.883 -0.357 - 6CAP H87 196 0.933 2.920 -0.532 - 6CAP H88 197 1.070 2.903 -0.419 - 4.33172 4.33172 4.33172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8000.0 - 197 - 1TET C1 1 1.352 2.121 0.205 - 1TET O1 2 1.371 2.013 0.258 - 1TET C2 3 1.276 2.221 0.278 - 1TET C3 4 1.280 2.353 0.236 - 1TET C4 5 1.221 2.456 0.309 - 1TET C5 6 1.145 2.427 0.423 - 1TET C6 7 1.084 2.532 0.505 - 1TET C7 8 1.026 2.647 0.450 - 1TET C8 9 1.001 2.750 0.544 - 1TET C9 10 1.019 2.744 0.684 - 1TET O2 11 0.989 2.842 0.767 - 1TET C10 12 1.081 2.853 0.875 - 1TET C11 13 1.068 2.621 0.732 - 1TET C12 14 1.099 2.517 0.642 - 1TET C13 15 0.987 2.673 0.307 - 1TET C14 16 0.917 2.569 0.233 - 1TET C15 17 0.885 2.585 0.098 - 1TET C16 18 0.950 2.692 0.029 - 1TET C17 19 1.017 2.791 0.099 - 1TET C18 20 1.031 2.784 0.239 - 1TET C19 21 1.068 2.916 0.025 - 1TET N1 22 1.205 2.956 0.057 - 1TET C20 23 0.973 3.034 0.054 - 1TET C21 24 1.132 2.288 0.460 - 1TET C22 25 1.203 2.188 0.389 - 1TET H1 26 1.346 2.382 0.155 - 1TET H2 27 1.235 2.560 0.282 - 1TET H3 28 0.955 2.846 0.521 - 1TET H4 29 1.047 2.788 0.957 - 1TET H5 30 1.069 2.958 0.901 - 1TET H6 31 1.185 2.828 0.852 - 1TET H7 32 1.086 2.599 0.836 - 1TET H8 33 1.140 2.423 0.677 - 1TET H9 34 0.880 2.483 0.288 - 1TET H10 35 0.824 2.506 0.055 - 1TET H11 36 0.938 2.686 -0.079 - 1TET H12 37 1.085 2.857 0.297 - 1TET H13 38 1.067 2.899 -0.083 - 1TET H14 39 1.219 2.997 0.150 - 1TET H15 40 0.988 3.081 0.151 - 1TET H16 41 0.868 3.003 0.060 - 1TET H17 42 0.997 3.109 -0.023 - 1TET H18 43 1.069 2.259 0.544 - 1TET H19 44 1.198 2.083 0.420 - 2TET C23 45 1.308 2.976 -0.033 - 2TET O3 46 1.291 2.947 -0.151 - 2TET C24 47 1.436 3.027 0.019 - 2TET C25 48 1.452 3.100 0.145 - 2TET C26 49 1.565 3.160 0.183 - 2TET C27 50 1.680 3.157 0.102 - 2TET C28 51 1.801 3.213 0.151 - 2TET C29 52 1.922 3.132 0.168 - 2TET C30 53 2.037 3.205 0.204 - 2TET C31 54 2.046 3.345 0.225 - 2TET O4 55 2.163 3.414 0.249 - 2TET C32 56 2.290 3.344 0.243 - 2TET C33 57 1.923 3.410 0.222 - 2TET C34 58 1.801 3.346 0.191 - 2TET C35 59 1.938 2.998 0.124 - 2TET C36 60 2.032 2.964 0.025 - 2TET C37 61 2.039 2.832 -0.017 - 2TET C38 62 1.966 2.732 0.047 - 2TET C39 63 1.871 2.762 0.148 - 2TET C40 64 1.857 2.900 0.182 - 2TET C41 65 1.792 2.656 0.211 - 2TET N2 66 1.670 2.636 0.132 - 2TET C42 67 1.760 2.693 0.359 - 2TET C43 68 1.670 3.080 -0.021 - 2TET C44 69 1.556 3.013 -0.054 - 2TET H20 70 1.371 3.114 0.217 - 2TET H21 71 1.569 3.211 0.280 - 2TET H22 72 2.131 3.150 0.203 - 2TET H23 73 2.294 3.277 0.330 - 2TET H24 74 2.366 3.421 0.265 - 2TET H25 75 2.313 3.281 0.158 - 2TET H26 76 1.925 3.518 0.233 - 2TET H27 77 1.715 3.412 0.187 - 2TET H28 78 2.089 3.039 -0.025 - 2TET H29 79 2.093 2.803 -0.107 - 2TET H30 80 1.982 2.632 0.006 - 2TET H31 81 1.781 2.933 0.252 - 2TET H32 82 1.857 2.569 0.218 - 2TET H33 83 1.617 2.720 0.107 - 2TET H34 84 1.858 2.694 0.408 - 2TET H35 85 1.700 2.611 0.398 - 2TET H36 86 1.703 2.786 0.374 - 2TET H37 87 1.752 3.068 -0.090 - 2TET H38 88 1.552 2.952 -0.143 - 3TET C45 89 1.639 2.532 0.056 - 3TET O5 90 1.710 2.431 0.067 - 3TET C46 91 1.516 2.526 -0.021 - 3TET C47 92 1.420 2.637 -0.027 - 3TET C48 93 1.306 2.635 -0.105 - 3TET C49 94 1.275 2.511 -0.169 - 3TET C50 95 1.136 2.491 -0.220 - 3TET C51 96 1.067 2.577 -0.308 - 3TET C52 97 0.929 2.562 -0.332 - 3TET C53 98 0.852 2.464 -0.270 - 3TET O6 99 0.723 2.454 -0.282 - 3TET C54 100 0.670 2.452 -0.415 - 3TET C55 101 0.920 2.367 -0.194 - 3TET C56 102 1.060 2.388 -0.169 - 3TET C57 103 1.133 2.680 -0.379 - 3TET C58 104 1.239 2.646 -0.462 - 3TET C59 105 1.310 2.745 -0.529 - 3TET C60 106 1.275 2.873 -0.516 - 3TET C61 107 1.170 2.914 -0.439 - 3TET C62 108 1.097 2.813 -0.375 - 3TET C63 109 1.129 3.057 -0.436 - 3TET N3 110 1.240 3.137 -0.375 - 3TET C64 111 1.002 3.085 -0.356 - 3TET C65 112 1.358 2.402 -0.167 - 3TET C66 113 1.480 2.409 -0.097 - 3TET H39 114 1.426 2.723 0.037 - 3TET H40 115 1.228 2.710 -0.108 - 3TET H41 116 0.889 2.635 -0.401 - 3TET H42 117 0.568 2.415 -0.418 - 3TET H43 118 0.729 2.384 -0.476 - 3TET H44 119 0.667 2.553 -0.457 - 3TET H45 120 0.862 2.285 -0.151 - 3TET H46 121 1.109 2.325 -0.096 - 3TET H47 122 1.273 2.545 -0.478 - 3TET H48 123 1.390 2.714 -0.594 - 3TET H49 124 1.332 2.944 -0.575 - 3TET H50 125 1.008 2.836 -0.315 - 3TET H51 126 1.112 3.088 -0.539 - 3TET H52 127 1.286 3.095 -0.294 - 3TET H53 128 0.914 3.026 -0.386 - 3TET H54 129 0.975 3.190 -0.364 - 3TET H55 130 1.018 3.067 -0.248 - 3TET H56 131 1.330 2.314 -0.225 - 3TET H57 132 1.554 2.329 -0.101 - 4TET C67 133 1.320 3.216 -0.452 - 4TET O7 134 1.290 3.235 -0.565 - 4TET C68 135 1.436 3.292 -0.395 - 4TET C69 136 1.521 3.367 -0.475 - 4TET C70 137 1.632 3.439 -0.428 - 4TET C71 138 1.659 3.437 -0.293 - 4TET C72 139 1.789 3.497 -0.248 - 4TET C73 140 1.834 3.627 -0.281 - 4TET C74 141 1.954 3.676 -0.226 - 4TET C75 142 2.044 3.594 -0.159 - 4TET O8 143 2.164 3.649 -0.118 - 4TET C76 144 2.249 3.565 -0.043 - 4TET C77 145 1.993 3.468 -0.115 - 4TET C78 146 1.871 3.422 -0.163 - 4TET C79 147 1.752 3.720 -0.354 - 4TET C80 148 1.626 3.745 -0.301 - 4TET C81 149 1.540 3.832 -0.380 - 4TET C82 150 1.581 3.883 -0.501 - 4TET C83 151 1.713 3.862 -0.542 - 4TET C84 152 1.798 3.787 -0.464 - 4TET C85 153 1.762 3.911 -0.679 - 4TET N4 154 1.833 3.802 -0.750 - 4TET C86 155 1.860 4.018 -0.642 - 4TET C87 156 1.578 3.359 -0.210 - 4TET C88 157 1.465 3.299 -0.263 - 4TET H58 158 1.501 3.367 -0.582 - 4TET H59 159 1.692 3.498 -0.498 - 4TET H60 160 1.997 3.773 -0.247 - 4TET H61 161 2.224 3.568 0.063 - 4TET H62 162 2.352 3.601 -0.045 - 4TET H63 163 2.242 3.461 -0.077 - 4TET H64 164 2.049 3.402 -0.049 - 4TET H65 165 1.836 3.324 -0.130 - 4TET H66 166 1.588 3.691 -0.215 - 4TET H67 167 1.441 3.850 -0.341 - 4TET H68 168 1.513 3.939 -0.564 - 4TET H69 169 1.898 3.766 -0.498 - 4TET H70 170 1.677 3.956 -0.732 - 4TET H71 171 1.926 3.782 -0.713 - 4TET H72 172 1.940 3.990 -0.575 - 4TET H73 173 1.807 4.103 -0.595 - 4TET H74 174 1.899 4.064 -0.733 - 4TET H75 175 1.594 3.364 -0.102 - 4TET H76 176 1.403 3.240 -0.196 - 5CAP C89 177 1.411 2.038 -0.003 - 5CAP O9 178 1.390 2.153 0.068 - 5CAP H77 179 1.330 1.967 0.007 - 5CAP H78 180 1.502 1.983 0.025 - 5CAP H79 181 1.425 2.054 -0.111 - 6CAP C90 182 1.633 3.612 -1.075 - 6CAP C91 183 1.664 3.758 -1.071 - 6CAP C92 184 1.527 3.829 -1.104 - 6CAP C93 185 1.763 3.798 -1.183 - 6CAP O10 186 1.702 3.813 -0.943 - 6CAP C94 187 1.815 3.772 -0.880 - 6CAP O11 188 1.891 3.685 -0.925 - 6CAP H80 189 1.588 3.579 -1.169 - 6CAP H81 190 1.566 3.582 -0.995 - 6CAP H82 191 1.732 3.565 -1.071 - 6CAP H83 192 1.497 3.817 -1.208 - 6CAP H84 193 1.536 3.937 -1.083 - 6CAP H85 194 1.449 3.786 -1.041 - 6CAP H86 195 1.727 3.769 -1.283 - 6CAP H87 196 1.790 3.903 -1.172 - 6CAP H88 197 1.856 3.743 -1.168 - 4.33225 4.33225 4.33225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12000.0 - 197 - 1TET C1 1 1.379 1.967 0.505 - 1TET O1 2 1.389 1.843 0.497 - 1TET C2 3 1.375 2.033 0.636 - 1TET C3 4 1.350 2.174 0.643 - 1TET C4 5 1.335 2.234 0.770 - 1TET C5 6 1.341 2.158 0.886 - 1TET C6 7 1.314 2.224 1.019 - 1TET C7 8 1.217 2.328 1.038 - 1TET C8 9 1.206 2.390 1.162 - 1TET C9 10 1.290 2.358 1.267 - 1TET O2 11 1.282 2.433 1.384 - 1TET C10 12 1.376 2.413 1.493 - 1TET C11 13 1.389 2.266 1.246 - 1TET C12 14 1.398 2.197 1.127 - 1TET C13 15 1.108 2.366 0.940 - 1TET C14 16 1.049 2.267 0.862 - 1TET C15 17 0.939 2.299 0.777 - 1TET C16 18 0.902 2.433 0.758 - 1TET C17 19 0.968 2.529 0.831 - 1TET C18 20 1.076 2.497 0.919 - 1TET C19 21 0.926 2.673 0.810 - 1TET N1 22 1.046 2.750 0.777 - 1TET C20 23 0.863 2.729 0.934 - 1TET C21 24 1.372 2.019 0.880 - 1TET C22 25 1.384 1.956 0.753 - 1TET H1 26 1.332 2.236 0.555 - 1TET H2 27 1.318 2.341 0.778 - 1TET H3 28 1.131 2.466 1.174 - 1TET H4 29 1.368 2.489 1.571 - 1TET H5 30 1.472 2.430 1.445 - 1TET H6 31 1.373 2.313 1.538 - 1TET H7 32 1.467 2.246 1.319 - 1TET H8 33 1.483 2.132 1.106 - 1TET H9 34 1.090 2.167 0.863 - 1TET H10 35 0.880 2.229 0.719 - 1TET H11 36 0.819 2.463 0.696 - 1TET H12 37 1.121 2.579 0.973 - 1TET H13 38 0.845 2.672 0.735 - 1TET H14 39 1.130 2.729 0.831 - 1TET H15 40 0.931 2.742 1.019 - 1TET H16 41 0.780 2.664 0.962 - 1TET H17 42 0.817 2.827 0.920 - 1TET H18 43 1.361 1.952 0.964 - 1TET H19 44 1.394 1.848 0.760 - 2TET C23 45 1.060 2.811 0.652 - 2TET O3 46 0.959 2.824 0.591 - 2TET C24 47 1.185 2.878 0.606 - 2TET C25 48 1.312 2.843 0.647 - 2TET C26 49 1.427 2.907 0.594 - 2TET C27 50 1.417 3.022 0.517 - 2TET C28 51 1.533 3.090 0.462 - 2TET C29 52 1.548 3.158 0.338 - 2TET C30 53 1.670 3.226 0.309 - 2TET C31 54 1.776 3.234 0.395 - 2TET O4 55 1.891 3.297 0.364 - 2TET C32 56 1.911 3.370 0.240 - 2TET C33 57 1.767 3.162 0.512 - 2TET C34 58 1.648 3.096 0.545 - 2TET C35 59 1.448 3.153 0.229 - 2TET C36 60 1.421 3.274 0.149 - 2TET C37 61 1.324 3.265 0.053 - 2TET C38 62 1.248 3.147 0.034 - 2TET C39 63 1.277 3.030 0.110 - 2TET C40 64 1.376 3.038 0.205 - 2TET C41 65 1.203 2.901 0.076 - 2TET N2 66 1.176 2.895 -0.068 - 2TET C42 67 1.083 2.883 0.160 - 2TET C43 68 1.286 3.068 0.492 - 2TET C44 69 1.176 2.989 0.526 - 2TET H20 70 1.325 2.757 0.713 - 2TET H21 71 1.525 2.867 0.617 - 2TET H22 72 1.676 3.272 0.211 - 2TET H23 73 1.851 3.461 0.247 - 2TET H24 74 1.884 3.313 0.150 - 2TET H25 75 2.017 3.396 0.244 - 2TET H26 76 1.850 3.164 0.581 - 2TET H27 77 1.656 3.044 0.640 - 2TET H28 78 1.470 3.368 0.175 - 2TET H29 79 1.298 3.353 -0.006 - 2TET H30 80 1.168 3.157 -0.039 - 2TET H31 81 1.396 2.949 0.265 - 2TET H32 82 1.270 2.818 0.096 - 2TET H33 83 1.078 2.891 -0.095 - 2TET H34 84 1.030 2.790 0.138 - 2TET H35 85 1.007 2.958 0.133 - 2TET H36 86 1.103 2.896 0.267 - 2TET H37 87 1.277 3.156 0.429 - 2TET H38 88 1.078 3.027 0.501 - 3TET C45 89 1.272 2.857 -0.165 - 3TET O5 90 1.387 2.842 -0.136 - 3TET C46 91 1.238 2.837 -0.309 - 3TET C47 92 1.109 2.879 -0.350 - 3TET C48 93 1.071 2.856 -0.485 - 3TET C49 94 1.158 2.809 -0.577 - 3TET C50 95 1.115 2.795 -0.719 - 3TET C51 96 1.192 2.837 -0.829 - 3TET C52 97 1.136 2.827 -0.956 - 3TET C53 98 1.008 2.788 -0.981 - 3TET O6 99 0.969 2.775 -1.114 - 3TET C54 100 0.839 2.810 -1.148 - 3TET C55 101 0.927 2.752 -0.873 - 3TET C56 102 0.980 2.757 -0.751 - 3TET C57 103 1.329 2.888 -0.823 - 3TET C58 104 1.429 2.832 -0.898 - 3TET C59 105 1.554 2.890 -0.894 - 3TET C60 106 1.581 3.004 -0.813 - 3TET C61 107 1.479 3.055 -0.736 - 3TET C62 108 1.353 3.006 -0.746 - 3TET C63 109 1.504 3.177 -0.651 - 3TET N3 110 1.555 3.287 -0.728 - 3TET C64 111 1.596 3.147 -0.530 - 3TET C65 112 1.284 2.763 -0.535 - 3TET C66 113 1.328 2.780 -0.402 - 3TET H39 114 1.042 2.934 -0.286 - 3TET H40 115 0.969 2.882 -0.514 - 3TET H41 116 1.195 2.861 -1.041 - 3TET H42 117 0.806 2.907 -1.109 - 3TET H43 118 0.762 2.743 -1.108 - 3TET H44 119 0.825 2.814 -1.256 - 3TET H45 120 0.825 2.717 -0.885 - 3TET H46 121 0.920 2.728 -0.667 - 3TET H47 122 1.404 2.742 -0.953 - 3TET H48 123 1.645 2.863 -0.948 - 3TET H49 124 1.680 3.050 -0.817 - 3TET H50 125 1.270 3.041 -0.685 - 3TET H51 126 1.413 3.210 -0.601 - 3TET H52 127 1.653 3.277 -0.752 - 3TET H53 128 1.559 3.058 -0.478 - 3TET H54 129 1.596 3.231 -0.461 - 3TET H55 130 1.698 3.129 -0.569 - 3TET H56 131 1.342 2.713 -0.612 - 3TET H57 132 1.423 2.738 -0.369 - 4TET C67 133 1.509 3.421 -0.726 - 4TET O7 134 1.411 3.437 -0.653 - 4TET C68 135 1.555 3.530 -0.815 - 4TET C69 136 1.514 3.661 -0.797 - 4TET C70 137 1.565 3.762 -0.883 - 4TET C71 138 1.649 3.728 -0.990 - 4TET C72 139 1.701 3.831 -1.084 - 4TET C73 140 1.837 3.847 -1.117 - 4TET C74 141 1.868 3.950 -1.210 - 4TET C75 142 1.772 4.030 -1.261 - 4TET O8 143 1.794 4.138 -1.343 - 4TET C76 144 1.930 4.165 -1.389 - 4TET C77 145 1.643 4.025 -1.216 - 4TET C78 146 1.603 3.919 -1.133 - 4TET C79 147 1.946 3.771 -1.069 - 4TET C80 148 2.045 3.716 -1.159 - 4TET C81 149 2.153 3.644 -1.109 - 4TET C82 150 2.159 3.617 -0.969 - 4TET C83 151 2.056 3.660 -0.881 - 4TET C84 152 1.955 3.745 -0.932 - 4TET C85 153 2.062 3.628 -0.735 - 4TET N4 154 1.932 3.577 -0.688 - 4TET C86 155 2.112 3.748 -0.652 - 4TET C87 156 1.678 3.598 -1.008 - 4TET C88 157 1.635 3.496 -0.920 - 4TET H58 158 1.447 3.701 -0.722 - 4TET H59 159 1.540 3.864 -0.853 - 4TET H60 160 1.974 3.965 -1.233 - 4TET H61 161 1.919 4.245 -1.463 - 4TET H62 162 1.981 4.083 -1.438 - 4TET H63 163 1.990 4.202 -1.305 - 4TET H64 164 1.566 4.094 -1.251 - 4TET H65 165 1.495 3.913 -1.112 - 4TET H66 166 2.039 3.740 -1.265 - 4TET H67 167 2.233 3.615 -1.176 - 4TET H68 168 2.244 3.559 -0.934 - 4TET H69 169 1.887 3.789 -0.860 - 4TET H70 170 2.132 3.544 -0.725 - 4TET H71 171 1.853 3.562 -0.750 - 4TET H72 172 2.113 3.712 -0.549 - 4TET H73 173 2.037 3.826 -0.663 - 4TET H74 174 2.207 3.793 -0.683 - 4TET H75 175 1.738 3.571 -1.093 - 4TET H76 176 1.667 3.394 -0.935 - 5CAP C89 177 1.416 2.001 0.273 - 5CAP O9 178 1.386 2.053 0.398 - 5CAP H77 179 1.435 2.074 0.195 - 5CAP H78 180 1.333 1.935 0.247 - 5CAP H79 181 1.510 1.944 0.281 - 6CAP C90 182 1.986 3.229 -0.426 - 6CAP C91 183 2.013 3.371 -0.388 - 6CAP C92 184 2.151 3.378 -0.322 - 6CAP C93 185 1.915 3.403 -0.274 - 6CAP O10 186 2.025 3.456 -0.504 - 6CAP C94 187 1.918 3.487 -0.581 - 6CAP O11 188 1.802 3.447 -0.573 - 6CAP H80 189 1.981 3.165 -0.338 - 6CAP H81 190 2.069 3.189 -0.486 - 6CAP H82 191 1.889 3.222 -0.475 - 6CAP H83 192 2.233 3.355 -0.393 - 6CAP H84 193 2.157 3.308 -0.238 - 6CAP H85 194 2.161 3.478 -0.279 - 6CAP H86 195 1.920 3.507 -0.238 - 6CAP H87 196 1.811 3.405 -0.310 - 6CAP H88 197 1.932 3.330 -0.195 - 4.35752 4.35752 4.35752 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16000.0 - 197 - 1TET C1 1 1.070 2.278 0.546 - 1TET O1 2 1.000 2.366 0.597 - 1TET C2 3 1.218 2.298 0.548 - 1TET C3 4 1.276 2.416 0.579 - 1TET C4 5 1.414 2.430 0.576 - 1TET C5 6 1.500 2.327 0.540 - 1TET C6 7 1.642 2.337 0.552 - 1TET C7 8 1.702 2.380 0.668 - 1TET C8 9 1.846 2.388 0.668 - 1TET C9 10 1.926 2.351 0.559 - 1TET O2 11 2.067 2.358 0.579 - 1TET C10 12 2.159 2.295 0.490 - 1TET C11 13 1.862 2.317 0.438 - 1TET C12 14 1.725 2.309 0.439 - 1TET C13 15 1.638 2.413 0.797 - 1TET C14 16 1.551 2.317 0.852 - 1TET C15 17 1.495 2.350 0.974 - 1TET C16 18 1.526 2.469 1.052 - 1TET C17 19 1.613 2.557 0.993 - 1TET C18 20 1.673 2.528 0.869 - 1TET C19 21 1.644 2.686 1.064 - 1TET N1 22 1.582 2.787 0.984 - 1TET C20 23 1.787 2.717 1.081 - 1TET C21 24 1.446 2.207 0.508 - 1TET C22 25 1.307 2.189 0.508 - 1TET H1 26 1.212 2.496 0.615 - 1TET H2 27 1.458 2.525 0.603 - 1TET H3 28 1.904 2.416 0.756 - 1TET H4 29 2.122 2.279 0.388 - 1TET H5 30 2.189 2.201 0.538 - 1TET H6 31 2.250 2.354 0.486 - 1TET H7 32 1.913 2.284 0.349 - 1TET H8 33 1.672 2.282 0.349 - 1TET H9 34 1.524 2.233 0.789 - 1TET H10 35 1.422 2.282 1.016 - 1TET H11 36 1.469 2.494 1.141 - 1TET H12 37 1.743 2.602 0.832 - 1TET H13 38 1.594 2.682 1.161 - 1TET H14 39 1.637 2.829 0.909 - 1TET H15 40 1.842 2.741 0.990 - 1TET H16 41 1.822 2.624 1.126 - 1TET H17 42 1.808 2.798 1.153 - 1TET H18 43 1.509 2.126 0.474 - 1TET H19 44 1.261 2.093 0.486 - 2TET C23 45 1.454 2.837 0.990 - 2TET O3 46 1.386 2.802 1.087 - 2TET C24 47 1.388 2.916 0.887 - 2TET C25 48 1.463 2.951 0.776 - 2TET C26 49 1.407 3.027 0.676 - 2TET C27 50 1.277 3.082 0.687 - 2TET C28 51 1.215 3.166 0.586 - 2TET C29 52 1.212 3.132 0.452 - 2TET C30 53 1.153 3.224 0.362 - 2TET C31 54 1.091 3.343 0.400 - 2TET O4 55 1.018 3.415 0.311 - 2TET C32 56 0.996 3.552 0.341 - 2TET C33 57 1.087 3.369 0.537 - 2TET C34 58 1.146 3.285 0.627 - 2TET C35 59 1.253 3.000 0.399 - 2TET C36 60 1.222 2.885 0.465 - 2TET C37 61 1.256 2.764 0.407 - 2TET C38 62 1.315 2.761 0.286 - 2TET C39 63 1.352 2.879 0.216 - 2TET C40 64 1.319 2.995 0.274 - 2TET C41 65 1.446 2.875 0.091 - 2TET N2 66 1.375 2.894 -0.030 - 2TET C42 67 1.540 2.756 0.075 - 2TET C43 68 1.207 3.055 0.807 - 2TET C44 69 1.265 2.974 0.906 - 2TET H20 70 1.563 2.911 0.767 - 2TET H21 71 1.471 3.060 0.595 - 2TET H22 72 1.146 3.203 0.256 - 2TET H23 73 0.914 3.560 0.413 - 2TET H24 74 0.983 3.616 0.253 - 2TET H25 75 1.084 3.594 0.390 - 2TET H26 76 1.053 3.462 0.583 - 2TET H27 77 1.144 3.306 0.733 - 2TET H28 78 1.172 2.877 0.562 - 2TET H29 79 1.225 2.668 0.449 - 2TET H30 80 1.324 2.658 0.253 - 2TET H31 81 1.346 3.089 0.228 - 2TET H32 82 1.515 2.958 0.110 - 2TET H33 83 1.289 2.840 -0.029 - 2TET H34 84 1.486 2.661 0.082 - 2TET H35 85 1.616 2.762 0.153 - 2TET H36 86 1.590 2.764 -0.021 - 2TET H37 87 1.106 3.092 0.823 - 2TET H38 88 1.204 2.956 0.995 - 3TET C45 89 1.407 2.989 -0.127 - 3TET O5 90 1.516 3.039 -0.125 - 3TET C46 91 1.317 2.998 -0.243 - 3TET C47 92 1.376 3.034 -0.370 - 3TET C48 93 1.295 3.044 -0.484 - 3TET C49 94 1.166 3.017 -0.485 - 3TET C50 95 1.074 3.028 -0.603 - 3TET C51 96 1.120 2.987 -0.730 - 3TET C52 97 1.037 3.008 -0.842 - 3TET C53 98 0.915 3.070 -0.836 - 3TET O6 99 0.830 3.100 -0.948 - 3TET C54 100 0.864 3.054 -1.079 - 3TET C55 101 0.868 3.103 -0.711 - 3TET C56 102 0.945 3.085 -0.594 - 3TET C57 103 1.251 2.919 -0.760 - 3TET C58 104 1.279 2.798 -0.696 - 3TET C59 105 1.402 2.730 -0.731 - 3TET C60 106 1.480 2.783 -0.833 - 3TET C61 107 1.455 2.904 -0.889 - 3TET C62 108 1.345 2.974 -0.851 - 3TET C63 109 1.543 2.960 -0.997 - 3TET N3 110 1.612 3.078 -0.946 - 3TET C64 111 1.476 2.995 -1.125 - 3TET C65 112 1.109 2.965 -0.365 - 3TET C66 113 1.183 2.956 -0.246 - 3TET H39 114 1.476 3.073 -0.389 - 3TET H40 115 1.340 3.078 -0.576 - 3TET H41 116 1.082 2.980 -0.938 - 3TET H42 117 0.895 2.951 -1.060 - 3TET H43 118 0.940 3.113 -1.131 - 3TET H44 119 0.779 3.046 -1.148 - 3TET H45 120 0.768 3.145 -0.706 - 3TET H46 121 0.906 3.098 -0.494 - 3TET H47 122 1.208 2.761 -0.623 - 3TET H48 123 1.424 2.634 -0.683 - 3TET H49 124 1.568 2.726 -0.864 - 3TET H50 125 1.323 3.071 -0.894 - 3TET H51 126 1.620 2.884 -1.012 - 3TET H52 127 1.558 3.134 -0.880 - 3TET H53 128 1.436 2.907 -1.176 - 3TET H54 129 1.553 3.039 -1.189 - 3TET H55 130 1.397 3.069 -1.115 - 3TET H56 131 1.006 2.930 -0.365 - 3TET H57 132 1.135 2.919 -0.156 - 4TET C67 133 1.745 3.107 -0.958 - 4TET O7 134 1.813 3.029 -1.024 - 4TET C68 135 1.816 3.224 -0.902 - 4TET C69 136 1.929 3.279 -0.972 - 4TET C70 137 1.992 3.393 -0.924 - 4TET C71 138 1.956 3.450 -0.804 - 4TET C72 139 2.032 3.566 -0.760 - 4TET C73 140 1.976 3.699 -0.723 - 4TET C74 141 2.056 3.804 -0.673 - 4TET C75 142 2.192 3.780 -0.654 - 4TET O8 143 2.277 3.881 -0.611 - 4TET C76 144 2.406 3.852 -0.552 - 4TET C77 145 2.251 3.656 -0.696 - 4TET C78 146 2.176 3.550 -0.744 - 4TET C79 147 1.828 3.723 -0.730 - 4TET C80 148 1.754 3.776 -0.619 - 4TET C81 149 1.617 3.785 -0.620 - 4TET C82 150 1.545 3.755 -0.737 - 4TET C83 151 1.611 3.700 -0.851 - 4TET C84 152 1.753 3.697 -0.845 - 4TET C85 153 1.533 3.640 -0.955 - 4TET N4 154 1.537 3.499 -0.939 - 4TET C86 155 1.578 3.688 -1.092 - 4TET C87 156 1.840 3.398 -0.740 - 4TET C88 157 1.775 3.285 -0.784 - 4TET H58 158 1.955 3.229 -1.064 - 4TET H59 159 2.072 3.435 -0.985 - 4TET H60 160 2.011 3.898 -0.646 - 4TET H61 161 2.448 3.941 -0.503 - 4TET H62 162 2.471 3.809 -0.627 - 4TET H63 163 2.382 3.779 -0.473 - 4TET H64 164 2.355 3.633 -0.678 - 4TET H65 165 2.224 3.454 -0.763 - 4TET H66 166 1.801 3.801 -0.523 - 4TET H67 167 1.573 3.828 -0.531 - 4TET H68 168 1.438 3.773 -0.741 - 4TET H69 169 1.802 3.650 -0.929 - 4TET H70 170 1.432 3.679 -0.947 - 4TET H71 171 1.622 3.448 -0.960 - 4TET H72 172 1.592 3.797 -1.093 - 4TET H73 173 1.518 3.670 -1.181 - 4TET H74 174 1.679 3.649 -1.113 - 4TET H75 175 1.794 3.439 -0.649 - 4TET H76 176 1.688 3.254 -0.730 - 5CAP C89 177 0.877 2.176 0.461 - 5CAP O9 178 1.017 2.171 0.487 - 5CAP H77 179 0.856 2.246 0.379 - 5CAP H78 180 0.819 2.206 0.549 - 5CAP H79 181 0.847 2.076 0.430 - 6CAP C90 182 1.202 3.569 -0.626 - 6CAP C91 183 1.283 3.448 -0.682 - 6CAP C92 184 1.177 3.355 -0.738 - 6CAP C93 185 1.364 3.380 -0.572 - 6CAP O10 186 1.357 3.503 -0.788 - 6CAP C94 187 1.448 3.428 -0.858 - 6CAP O11 188 1.462 3.310 -0.860 - 6CAP H80 189 1.164 3.624 -0.712 - 6CAP H81 190 1.263 3.643 -0.573 - 6CAP H82 191 1.124 3.534 -0.557 - 6CAP H83 192 1.133 3.413 -0.820 - 6CAP H84 193 1.101 3.333 -0.664 - 6CAP H85 194 1.221 3.262 -0.775 - 6CAP H86 195 1.435 3.449 -0.525 - 6CAP H87 196 1.289 3.345 -0.500 - 6CAP H88 197 1.418 3.294 -0.610 - 4.34667 4.34667 4.34667 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20000.0 - 197 - 1TET C1 1 1.694 2.936 0.688 - 1TET O1 2 1.705 2.892 0.577 - 1TET C2 3 1.558 2.954 0.746 - 1TET C3 4 1.531 3.001 0.877 - 1TET C4 5 1.397 3.019 0.927 - 1TET C5 6 1.284 2.975 0.851 - 1TET C6 7 1.146 2.987 0.904 - 1TET C7 8 1.038 3.043 0.827 - 1TET C8 9 0.914 3.024 0.882 - 1TET C9 10 0.884 2.970 1.005 - 1TET O2 11 0.753 2.980 1.044 - 1TET C10 12 0.706 2.937 1.173 - 1TET C11 13 0.987 2.914 1.074 - 1TET C12 14 1.121 2.926 1.027 - 1TET C13 15 1.050 3.115 0.692 - 1TET C14 16 0.965 3.084 0.579 - 1TET C15 17 0.983 3.147 0.458 - 1TET C16 18 1.079 3.245 0.445 - 1TET C17 19 1.172 3.276 0.547 - 1TET C18 20 1.154 3.208 0.669 - 1TET C19 21 1.279 3.384 0.531 - 1TET N1 22 1.404 3.335 0.479 - 1TET C20 23 1.305 3.463 0.661 - 1TET C21 24 1.312 2.925 0.721 - 1TET C22 25 1.444 2.913 0.672 - 1TET H1 26 1.613 3.027 0.944 - 1TET H2 27 1.375 3.059 1.025 - 1TET H3 28 0.828 3.069 0.834 - 1TET H4 29 0.639 2.852 1.162 - 1TET H5 30 0.648 3.021 1.214 - 1TET H6 31 0.787 2.914 1.243 - 1TET H7 32 0.971 2.863 1.169 - 1TET H8 33 1.199 2.890 1.094 - 1TET H9 34 0.878 3.018 0.587 - 1TET H10 35 0.920 3.126 0.373 - 1TET H11 36 1.082 3.306 0.355 - 1TET H12 37 1.217 3.234 0.754 - 1TET H13 38 1.235 3.454 0.460 - 1TET H14 39 1.423 3.235 0.490 - 1TET H15 40 1.365 3.403 0.730 - 1TET H16 41 1.214 3.504 0.706 - 1TET H17 42 1.372 3.542 0.625 - 1TET H18 43 1.227 2.893 0.660 - 1TET H19 44 1.456 2.870 0.573 - 2TET C23 45 1.479 3.395 0.382 - 2TET O3 46 1.450 3.511 0.349 - 2TET C24 47 1.610 3.330 0.336 - 2TET C25 48 1.645 3.203 0.377 - 2TET C26 49 1.763 3.147 0.324 - 2TET C27 50 1.852 3.223 0.242 - 2TET C28 51 1.975 3.162 0.194 - 2TET C29 52 2.020 3.169 0.054 - 2TET C30 53 2.139 3.112 0.017 - 2TET C31 54 2.215 3.044 0.115 - 2TET O4 55 2.329 2.972 0.085 - 2TET C32 56 2.371 2.964 -0.046 - 2TET C33 57 2.173 3.041 0.244 - 2TET C34 58 2.052 3.098 0.289 - 2TET C35 59 1.946 3.238 -0.050 - 2TET C36 60 1.996 3.357 -0.105 - 2TET C37 61 1.919 3.428 -0.201 - 2TET C38 62 1.791 3.386 -0.229 - 2TET C39 63 1.739 3.262 -0.178 - 2TET C40 64 1.819 3.182 -0.094 - 2TET C41 65 1.595 3.211 -0.217 - 2TET N2 66 1.575 3.220 -0.356 - 2TET C42 67 1.496 3.279 -0.125 - 2TET C43 68 1.812 3.351 0.204 - 2TET C44 69 1.691 3.406 0.247 - 2TET H20 70 1.568 3.151 0.436 - 2TET H21 71 1.788 3.044 0.345 - 2TET H22 72 2.170 3.113 -0.087 - 2TET H23 73 2.408 3.061 -0.080 - 2TET H24 74 2.294 2.927 -0.114 - 2TET H25 75 2.449 2.889 -0.056 - 2TET H26 76 2.232 2.984 0.316 - 2TET H27 77 2.030 3.095 0.395 - 2TET H28 78 2.092 3.391 -0.068 - 2TET H29 79 1.955 3.525 -0.232 - 2TET H30 80 1.722 3.439 -0.292 - 2TET H31 81 1.778 3.092 -0.048 - 2TET H32 82 1.605 3.106 -0.189 - 2TET H33 83 1.649 3.265 -0.410 - 2TET H34 84 1.393 3.247 -0.145 - 2TET H35 85 1.498 3.387 -0.143 - 2TET H36 86 1.518 3.256 -0.021 - 2TET H37 87 1.882 3.407 0.141 - 2TET H38 88 1.660 3.504 0.210 - 3TET C45 89 1.456 3.200 -0.419 - 3TET O5 90 1.362 3.141 -0.361 - 3TET C46 91 1.449 3.236 -0.560 - 3TET C47 92 1.554 3.310 -0.625 - 3TET C48 93 1.547 3.337 -0.764 - 3TET C49 94 1.439 3.304 -0.846 - 3TET C50 95 1.416 3.345 -0.989 - 3TET C51 96 1.351 3.270 -1.087 - 3TET C52 97 1.322 3.329 -1.213 - 3TET C53 98 1.364 3.457 -1.244 - 3TET O6 99 1.336 3.493 -1.375 - 3TET C54 100 1.391 3.610 -1.433 - 3TET C55 101 1.440 3.533 -1.152 - 3TET C56 102 1.458 3.477 -1.022 - 3TET C57 103 1.324 3.123 -1.073 - 3TET C58 104 1.197 3.083 -1.115 - 3TET C59 105 1.157 2.948 -1.099 - 3TET C60 106 1.250 2.851 -1.057 - 3TET C61 107 1.379 2.890 -1.017 - 3TET C62 108 1.412 3.028 -1.020 - 3TET C63 109 1.486 2.784 -0.969 - 3TET N3 110 1.520 2.804 -0.828 - 3TET C64 111 1.610 2.797 -1.051 - 3TET C65 112 1.337 3.224 -0.780 - 3TET C66 113 1.342 3.197 -0.639 - 3TET H39 114 1.646 3.349 -0.583 - 3TET H40 115 1.631 3.386 -0.812 - 3TET H41 116 1.261 3.278 -1.286 - 3TET H42 117 1.327 3.644 -1.516 - 3TET H43 118 1.487 3.589 -1.480 - 3TET H44 119 1.403 3.692 -1.361 - 3TET H45 120 1.474 3.632 -1.176 - 3TET H46 121 1.515 3.535 -0.950 - 3TET H47 122 1.130 3.156 -1.157 - 3TET H48 123 1.053 2.923 -1.113 - 3TET H49 124 1.224 2.747 -1.061 - 3TET H50 125 1.512 3.055 -0.991 - 3TET H51 126 1.442 2.686 -0.991 - 3TET H52 127 1.446 2.843 -0.770 - 3TET H53 128 1.577 2.808 -1.155 - 3TET H54 129 1.667 2.702 -1.054 - 3TET H55 130 1.669 2.877 -1.007 - 3TET H56 131 1.254 3.183 -0.835 - 3TET H57 132 1.258 3.144 -0.598 - 4TET C67 133 1.588 2.712 -0.756 - 4TET O7 134 1.646 2.622 -0.814 - 4TET C68 135 1.604 2.736 -0.610 - 4TET C69 136 1.622 2.868 -0.557 - 4TET C70 137 1.648 2.892 -0.419 - 4TET C71 138 1.663 2.779 -0.338 - 4TET C72 139 1.703 2.799 -0.199 - 4TET C73 140 1.617 2.775 -0.085 - 4TET C74 141 1.674 2.784 0.044 - 4TET C75 142 1.805 2.814 0.061 - 4TET O8 143 1.856 2.817 0.186 - 4TET C76 144 1.792 2.761 0.298 - 4TET C77 145 1.891 2.847 -0.042 - 4TET C78 146 1.839 2.840 -0.178 - 4TET C79 147 1.478 2.723 -0.103 - 4TET C80 148 1.442 2.598 -0.035 - 4TET C81 149 1.311 2.546 -0.052 - 4TET C82 150 1.222 2.622 -0.139 - 4TET C83 151 1.255 2.744 -0.207 - 4TET C84 152 1.384 2.788 -0.186 - 4TET C85 153 1.152 2.821 -0.285 - 4TET N4 154 1.208 2.862 -0.414 - 4TET C86 155 1.093 2.937 -0.211 - 4TET C87 156 1.645 2.649 -0.384 - 4TET C88 157 1.617 2.631 -0.518 - 4TET H58 158 1.610 2.949 -0.628 - 4TET H59 159 1.676 2.987 -0.375 - 4TET H60 160 1.607 2.768 0.127 - 4TET H61 161 1.780 2.655 0.280 - 4TET H62 162 1.697 2.808 0.327 - 4TET H63 163 1.858 2.770 0.385 - 4TET H64 164 1.994 2.868 -0.015 - 4TET H65 165 1.904 2.866 -0.261 - 4TET H66 166 1.521 2.544 0.016 - 4TET H67 167 1.277 2.451 -0.014 - 4TET H68 168 1.120 2.588 -0.153 - 4TET H69 169 1.408 2.886 -0.224 - 4TET H70 170 1.070 2.751 -0.304 - 4TET H71 171 1.290 2.924 -0.417 - 4TET H72 172 1.050 2.900 -0.117 - 4TET H73 173 1.011 2.975 -0.271 - 4TET H74 174 1.169 3.012 -0.187 - 4TET H75 175 1.650 2.564 -0.318 - 4TET H76 176 1.609 2.531 -0.559 - 5CAP C89 177 1.929 2.926 0.730 - 5CAP O9 178 1.797 2.961 0.777 - 5CAP H77 179 2.001 2.978 0.795 - 5CAP H78 180 1.947 2.957 0.627 - 5CAP H79 181 1.946 2.819 0.742 - 6CAP C90 182 1.260 2.551 -0.708 - 6CAP C91 183 1.121 2.610 -0.675 - 6CAP C92 184 1.022 2.497 -0.651 - 6CAP C93 185 1.054 2.692 -0.786 - 6CAP O10 186 1.122 2.684 -0.549 - 6CAP C94 187 1.204 2.788 -0.530 - 6CAP O11 188 1.290 2.834 -0.608 - 6CAP H80 189 1.303 2.506 -0.619 - 6CAP H81 190 1.331 2.619 -0.758 - 6CAP H82 191 1.252 2.466 -0.776 - 6CAP H83 192 1.054 2.428 -0.573 - 6CAP H84 193 1.017 2.437 -0.741 - 6CAP H85 194 0.922 2.534 -0.624 - 6CAP H86 195 1.114 2.778 -0.818 - 6CAP H87 196 1.035 2.637 -0.878 - 6CAP H88 197 0.960 2.731 -0.744 - 4.33744 4.33744 4.33744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28000.0 - 197 - 1TET C1 1 0.534 2.628 0.162 - 1TET O1 2 0.515 2.660 0.280 - 1TET C2 3 0.673 2.625 0.109 - 1TET C3 4 0.775 2.705 0.164 - 1TET C4 5 0.898 2.708 0.106 - 1TET C5 6 0.936 2.632 -0.009 - 1TET C6 7 1.078 2.632 -0.063 - 1TET C7 8 1.190 2.650 0.017 - 1TET C8 9 1.314 2.674 -0.042 - 1TET C9 10 1.335 2.671 -0.179 - 1TET O2 11 1.461 2.683 -0.216 - 1TET C10 12 1.501 2.695 -0.353 - 1TET C11 13 1.225 2.643 -0.258 - 1TET C12 14 1.096 2.628 -0.204 - 1TET C13 15 1.192 2.631 0.165 - 1TET C14 16 1.151 2.505 0.214 - 1TET C15 17 1.168 2.479 0.351 - 1TET C16 18 1.229 2.571 0.437 - 1TET C17 19 1.266 2.703 0.388 - 1TET C18 20 1.250 2.727 0.251 - 1TET C19 21 1.319 2.816 0.480 - 1TET N1 22 1.458 2.835 0.445 - 1TET C20 23 1.301 2.789 0.629 - 1TET C21 24 0.841 2.544 -0.058 - 1TET C22 25 0.705 2.541 -0.004 - 1TET H1 26 0.754 2.771 0.248 - 1TET H2 27 0.965 2.783 0.146 - 1TET H3 28 1.399 2.691 0.025 - 1TET H4 29 1.610 2.687 -0.361 - 1TET H5 30 1.466 2.781 -0.408 - 1TET H6 31 1.463 2.612 -0.412 - 1TET H7 32 1.241 2.632 -0.364 - 1TET H8 33 1.010 2.619 -0.270 - 1TET H9 34 1.110 2.425 0.155 - 1TET H10 35 1.146 2.379 0.386 - 1TET H11 36 1.246 2.545 0.541 - 1TET H12 37 1.281 2.823 0.209 - 1TET H13 38 1.261 2.905 0.454 - 1TET H14 39 1.521 2.756 0.452 - 1TET H15 40 1.367 2.709 0.661 - 1TET H16 41 1.201 2.757 0.660 - 1TET H17 42 1.331 2.879 0.683 - 1TET H18 43 0.866 2.486 -0.146 - 1TET H19 44 0.635 2.478 -0.056 - 2TET C23 45 1.512 2.957 0.407 - 2TET O3 46 1.446 3.061 0.400 - 2TET C24 47 1.661 2.977 0.396 - 2TET C25 48 1.744 2.864 0.410 - 2TET C26 49 1.877 2.869 0.382 - 2TET C27 50 1.940 2.991 0.340 - 2TET C28 51 2.084 2.995 0.316 - 2TET C29 52 2.152 3.076 0.229 - 2TET C30 53 2.291 3.080 0.226 - 2TET C31 54 2.366 3.022 0.329 - 2TET O4 55 2.503 3.045 0.333 - 2TET C32 56 2.592 2.937 0.351 - 2TET C33 57 2.302 2.954 0.428 - 2TET C34 58 2.168 2.931 0.417 - 2TET C35 59 2.083 3.149 0.116 - 2TET C36 60 2.094 3.286 0.095 - 2TET C37 61 2.022 3.350 -0.009 - 2TET C38 62 1.951 3.272 -0.095 - 2TET C39 63 1.943 3.134 -0.085 - 2TET C40 64 2.008 3.070 0.023 - 2TET C41 65 1.854 3.057 -0.183 - 2TET N2 66 1.711 3.080 -0.146 - 2TET C42 67 1.889 2.907 -0.210 - 2TET C43 68 1.863 3.111 0.338 - 2TET C44 69 1.725 3.102 0.368 - 2TET H20 70 1.700 2.773 0.448 - 2TET H21 71 1.925 2.773 0.402 - 2TET H22 72 2.355 3.130 0.153 - 2TET H23 73 2.557 2.848 0.295 - 2TET H24 74 2.601 2.914 0.457 - 2TET H25 75 2.692 2.961 0.312 - 2TET H26 76 2.363 2.908 0.506 - 2TET H27 77 2.129 2.863 0.491 - 2TET H28 78 2.162 3.348 0.154 - 2TET H29 79 2.025 3.455 -0.035 - 2TET H30 80 1.900 3.328 -0.173 - 2TET H31 81 2.003 2.964 0.045 - 2TET H32 82 1.870 3.116 -0.274 - 2TET H33 83 1.690 3.055 -0.049 - 2TET H34 84 1.825 2.854 -0.282 - 2TET H35 85 1.880 2.848 -0.118 - 2TET H36 86 1.990 2.895 -0.251 - 2TET H37 87 1.919 3.202 0.321 - 2TET H38 88 1.660 3.189 0.359 - 3TET C45 89 1.596 3.075 -0.228 - 3TET O5 90 1.606 3.053 -0.353 - 3TET C46 91 1.465 3.079 -0.160 - 3TET C47 92 1.452 3.153 -0.043 - 3TET C48 93 1.334 3.147 0.034 - 3TET C49 94 1.219 3.078 -0.017 - 3TET C50 95 1.099 3.071 0.070 - 3TET C51 96 0.960 3.066 0.028 - 3TET C52 97 0.861 3.067 0.124 - 3TET C53 98 0.884 3.065 0.263 - 3TET O6 99 0.779 3.031 0.339 - 3TET C54 100 0.805 3.009 0.477 - 3TET C55 101 1.021 3.070 0.303 - 3TET C56 102 1.122 3.078 0.212 - 3TET C57 103 0.916 3.078 -0.114 - 3TET C58 104 0.835 2.984 -0.179 - 3TET C59 105 0.806 3.000 -0.317 - 3TET C60 106 0.863 3.104 -0.390 - 3TET C61 107 0.944 3.196 -0.318 - 3TET C62 108 0.967 3.182 -0.182 - 3TET C63 109 1.000 3.317 -0.389 - 3TET N3 110 1.146 3.322 -0.387 - 3TET C64 111 0.936 3.444 -0.321 - 3TET C65 112 1.227 3.021 -0.141 - 3TET C66 113 1.347 3.019 -0.211 - 3TET H39 114 1.538 3.213 -0.012 - 3TET H40 115 1.333 3.221 0.115 - 3TET H41 116 0.758 3.082 0.094 - 3TET H42 117 0.798 3.097 0.542 - 3TET H43 118 0.904 2.965 0.490 - 3TET H44 119 0.733 2.938 0.518 - 3TET H45 120 1.050 3.066 0.408 - 3TET H46 121 1.219 3.077 0.262 - 3TET H47 122 0.789 2.901 -0.126 - 3TET H48 123 0.742 2.932 -0.373 - 3TET H49 124 0.847 3.110 -0.497 - 3TET H50 125 1.032 3.260 -0.142 - 3TET H51 126 0.966 3.320 -0.494 - 3TET H52 127 1.185 3.306 -0.293 - 3TET H53 128 0.989 3.451 -0.225 - 3TET H54 129 0.829 3.428 -0.305 - 3TET H55 130 0.948 3.531 -0.386 - 3TET H56 131 1.143 2.975 -0.192 - 3TET H57 132 1.345 2.980 -0.313 - 4TET C67 133 1.227 3.381 -0.476 - 4TET O7 134 1.180 3.426 -0.579 - 4TET C68 135 1.363 3.424 -0.441 - 4TET C69 136 1.422 3.366 -0.330 - 4TET C70 137 1.556 3.392 -0.305 - 4TET C71 138 1.626 3.485 -0.385 - 4TET C72 139 1.762 3.530 -0.351 - 4TET C73 140 1.873 3.517 -0.433 - 4TET C74 141 1.999 3.582 -0.405 - 4TET C75 142 2.014 3.653 -0.284 - 4TET O8 143 2.127 3.720 -0.248 - 4TET C76 144 2.252 3.680 -0.314 - 4TET C77 145 1.908 3.648 -0.192 - 4TET C78 146 1.782 3.592 -0.225 - 4TET C79 147 1.863 3.444 -0.565 - 4TET C80 148 1.914 3.493 -0.687 - 4TET C81 149 1.898 3.424 -0.808 - 4TET C82 150 1.847 3.294 -0.802 - 4TET C83 151 1.805 3.231 -0.685 - 4TET C84 152 1.812 3.308 -0.567 - 4TET C85 153 1.764 3.090 -0.691 - 4TET N4 154 1.620 3.068 -0.653 - 4TET C86 155 1.853 3.011 -0.600 - 4TET C87 156 1.569 3.539 -0.500 - 4TET C88 157 1.434 3.513 -0.522 - 4TET H58 158 1.369 3.300 -0.262 - 4TET H59 159 1.608 3.347 -0.221 - 4TET H60 160 2.070 3.589 -0.487 - 4TET H61 161 2.257 3.708 -0.420 - 4TET H62 162 2.260 3.573 -0.299 - 4TET H63 163 2.335 3.738 -0.274 - 4TET H64 164 1.919 3.696 -0.096 - 4TET H65 165 1.697 3.596 -0.156 - 4TET H66 166 1.960 3.591 -0.693 - 4TET H67 167 1.931 3.465 -0.902 - 4TET H68 168 1.836 3.247 -0.899 - 4TET H69 169 1.786 3.267 -0.470 - 4TET H70 170 1.782 3.051 -0.791 - 4TET H71 171 1.605 3.090 -0.554 - 4TET H72 172 1.863 2.908 -0.634 - 4TET H73 173 1.810 3.006 -0.499 - 4TET H74 174 1.958 3.045 -0.595 - 4TET H75 175 1.623 3.610 -0.562 - 4TET H76 176 1.391 3.560 -0.609 - 5CAP C89 177 0.292 2.618 0.123 - 5CAP O9 178 0.428 2.603 0.068 - 5CAP H77 179 0.267 2.724 0.136 - 5CAP H78 180 0.290 2.568 0.220 - 5CAP H79 181 0.218 2.579 0.054 - 6CAP C90 182 1.610 2.734 -0.975 - 6CAP C91 183 1.547 2.770 -0.846 - 6CAP C92 184 1.565 2.659 -0.747 - 6CAP C93 185 1.394 2.775 -0.884 - 6CAP O10 186 1.604 2.891 -0.806 - 6CAP C94 187 1.561 2.952 -0.693 - 6CAP O11 188 1.463 2.912 -0.626 - 6CAP H80 189 1.719 2.730 -0.964 - 6CAP H81 190 1.583 2.797 -1.061 - 6CAP H82 191 1.584 2.632 -1.005 - 6CAP H83 192 1.522 2.564 -0.779 - 6CAP H84 193 1.514 2.685 -0.654 - 6CAP H85 194 1.670 2.640 -0.725 - 6CAP H86 195 1.339 2.771 -0.789 - 6CAP H87 196 1.369 2.863 -0.945 - 6CAP H88 197 1.362 2.684 -0.934 - 4.34488 4.34488 4.34488 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30000.0 - 197 - 1TET C1 1 1.081 2.562 0.289 - 1TET O1 2 1.095 2.675 0.338 - 1TET C2 3 1.170 2.456 0.345 - 1TET C3 4 1.270 2.485 0.437 - 1TET C4 5 1.345 2.379 0.490 - 1TET C5 6 1.331 2.246 0.456 - 1TET C6 7 1.418 2.139 0.500 - 1TET C7 8 1.420 2.100 0.638 - 1TET C8 9 1.512 2.002 0.681 - 1TET C9 10 1.601 1.939 0.596 - 1TET O2 11 1.678 1.832 0.634 - 1TET C10 12 1.693 1.729 0.534 - 1TET C11 13 1.598 1.980 0.458 - 1TET C12 14 1.509 2.076 0.414 - 1TET C13 15 1.330 2.160 0.737 - 1TET C14 16 1.190 2.151 0.725 - 1TET C15 17 1.108 2.212 0.815 - 1TET C16 18 1.168 2.281 0.926 - 1TET C17 19 1.303 2.289 0.944 - 1TET C18 20 1.385 2.233 0.845 - 1TET C19 21 1.368 2.361 1.060 - 1TET N1 22 1.423 2.486 1.005 - 1TET C20 23 1.482 2.270 1.137 - 1TET C21 24 1.242 2.217 0.348 - 1TET C22 25 1.164 2.326 0.296 - 1TET H1 26 1.287 2.589 0.466 - 1TET H2 27 1.426 2.415 0.551 - 1TET H3 28 1.506 1.969 0.784 - 1TET H4 29 1.709 1.630 0.578 - 1TET H5 30 1.780 1.751 0.473 - 1TET H6 31 1.605 1.723 0.468 - 1TET H7 32 1.661 1.926 0.387 - 1TET H8 33 1.512 2.106 0.310 - 1TET H9 34 1.150 2.102 0.637 - 1TET H10 35 0.999 2.207 0.812 - 1TET H11 36 1.100 2.324 0.999 - 1TET H12 37 1.493 2.242 0.852 - 1TET H13 38 1.287 2.382 1.131 - 1TET H14 39 1.423 2.497 0.904 - 1TET H15 40 1.569 2.266 1.071 - 1TET H16 41 1.446 2.169 1.160 - 1TET H17 42 1.509 2.317 1.232 - 1TET H18 43 1.231 2.115 0.312 - 1TET H19 44 1.093 2.308 0.216 - 2TET C23 45 1.473 2.594 1.082 - 2TET O3 46 1.459 2.589 1.201 - 2TET C24 47 1.525 2.710 1.015 - 2TET C25 48 1.568 2.710 0.879 - 2TET C26 49 1.623 2.832 0.814 - 2TET C27 50 1.621 2.952 0.883 - 2TET C28 51 1.680 3.074 0.831 - 2TET C29 52 1.647 3.123 0.702 - 2TET C30 53 1.707 3.244 0.653 - 2TET C31 54 1.801 3.314 0.731 - 2TET O4 55 1.862 3.429 0.684 - 2TET C32 56 1.797 3.505 0.578 - 2TET C33 57 1.836 3.258 0.847 - 2TET C34 58 1.771 3.147 0.904 - 2TET C35 59 1.547 3.063 0.618 - 2TET C36 60 1.416 3.041 0.663 - 2TET C37 61 1.326 2.979 0.575 - 2TET C38 62 1.361 2.937 0.447 - 2TET C39 63 1.492 2.956 0.410 - 2TET C40 64 1.581 3.024 0.488 - 2TET C41 65 1.531 2.905 0.264 - 2TET N2 66 1.482 3.012 0.178 - 2TET C42 67 1.481 2.769 0.231 - 2TET C43 68 1.580 2.952 1.019 - 2TET C44 69 1.534 2.834 1.081 - 2TET H20 70 1.569 2.620 0.819 - 2TET H21 71 1.660 2.833 0.712 - 2TET H22 72 1.681 3.274 0.552 - 2TET H23 73 1.846 3.603 0.584 - 2TET H24 74 1.690 3.519 0.594 - 2TET H25 75 1.818 3.461 0.480 - 2TET H26 76 1.909 3.309 0.909 - 2TET H27 77 1.795 3.108 1.001 - 2TET H28 78 1.392 3.063 0.767 - 2TET H29 79 1.222 2.966 0.605 - 2TET H30 80 1.296 2.884 0.378 - 2TET H31 81 1.675 3.051 0.444 - 2TET H32 82 1.640 2.899 0.252 - 2TET H33 83 1.390 3.055 0.199 - 2TET H34 84 1.518 2.700 0.309 - 2TET H35 85 1.521 2.734 0.136 - 2TET H36 86 1.372 2.758 0.223 - 2TET H37 87 1.581 3.039 1.085 - 2TET H38 88 1.500 2.845 1.184 - 3TET C45 89 1.539 3.039 0.054 - 3TET O5 90 1.630 2.969 0.018 - 3TET C46 91 1.473 3.137 -0.042 - 3TET C47 92 1.516 3.140 -0.176 - 3TET C48 93 1.445 3.221 -0.265 - 3TET C49 94 1.343 3.306 -0.226 - 3TET C50 95 1.278 3.399 -0.321 - 3TET C51 96 1.222 3.363 -0.444 - 3TET C52 97 1.151 3.461 -0.512 - 3TET C53 98 1.161 3.597 -0.478 - 3TET O6 99 1.100 3.682 -0.564 - 3TET C54 100 1.117 3.823 -0.556 - 3TET C55 101 1.216 3.631 -0.359 - 3TET C56 102 1.273 3.533 -0.284 - 3TET C57 103 1.211 3.225 -0.493 - 3TET C58 104 1.164 3.125 -0.409 - 3TET C59 105 1.161 2.994 -0.462 - 3TET C60 106 1.200 2.963 -0.591 - 3TET C61 107 1.250 3.063 -0.671 - 3TET C62 108 1.259 3.193 -0.620 - 3TET C63 109 1.289 3.025 -0.814 - 3TET N3 110 1.407 3.093 -0.858 - 3TET C64 111 1.171 3.063 -0.903 - 3TET C65 112 1.314 3.307 -0.093 - 3TET C66 113 1.377 3.222 0.000 - 3TET H39 114 1.593 3.077 -0.218 - 3TET H40 115 1.471 3.227 -0.371 - 3TET H41 116 1.114 3.436 -0.611 - 3TET H42 117 1.057 3.863 -0.637 - 3TET H43 118 1.221 3.856 -0.563 - 3TET H44 119 1.078 3.861 -0.461 - 3TET H45 120 1.210 3.731 -0.315 - 3TET H46 121 1.322 3.558 -0.190 - 3TET H47 122 1.153 3.150 -0.304 - 3TET H48 123 1.136 2.911 -0.397 - 3TET H49 124 1.193 2.862 -0.629 - 3TET H50 125 1.300 3.271 -0.683 - 3TET H51 126 1.310 2.918 -0.819 - 3TET H52 127 1.395 3.194 -0.867 - 3TET H53 128 1.157 3.172 -0.892 - 3TET H54 129 1.079 3.013 -0.870 - 3TET H55 130 1.194 3.039 -1.007 - 3TET H56 131 1.248 3.380 -0.047 - 3TET H57 132 1.357 3.222 0.107 - 4TET C67 133 1.525 3.044 -0.903 - 4TET O7 134 1.537 2.917 -0.918 - 4TET C68 135 1.640 3.138 -0.915 - 4TET C69 136 1.758 3.097 -0.982 - 4TET C70 137 1.861 3.191 -1.009 - 4TET C71 138 1.856 3.319 -0.960 - 4TET C72 139 1.972 3.412 -0.976 - 4TET C73 140 1.962 3.535 -1.051 - 4TET C74 141 2.082 3.603 -1.072 - 4TET C75 142 2.211 3.555 -1.032 - 4TET O8 143 2.314 3.638 -1.053 - 4TET C76 144 2.447 3.613 -1.003 - 4TET C77 145 2.216 3.437 -0.959 - 4TET C78 146 2.100 3.368 -0.937 - 4TET C79 147 1.841 3.595 -1.111 - 4TET C80 148 1.809 3.727 -1.095 - 4TET C81 149 1.682 3.779 -1.128 - 4TET C82 150 1.580 3.695 -1.180 - 4TET C83 151 1.608 3.559 -1.198 - 4TET C84 152 1.735 3.511 -1.164 - 4TET C85 153 1.494 3.471 -1.244 - 4TET N4 154 1.445 3.406 -1.120 - 4TET C86 155 1.545 3.376 -1.349 - 4TET C87 156 1.748 3.354 -0.886 - 4TET C88 157 1.639 3.268 -0.867 - 4TET H58 158 1.768 2.993 -1.011 - 4TET H59 159 1.949 3.152 -1.061 - 4TET H60 160 2.080 3.694 -1.129 - 4TET H61 161 2.519 3.683 -1.048 - 4TET H62 162 2.477 3.514 -1.038 - 4TET H63 163 2.453 3.618 -0.895 - 4TET H64 164 2.305 3.394 -0.914 - 4TET H65 165 2.111 3.275 -0.881 - 4TET H66 166 1.874 3.805 -1.056 - 4TET H67 167 1.673 3.885 -1.112 - 4TET H68 168 1.486 3.747 -1.199 - 4TET H69 169 1.756 3.406 -1.180 - 4TET H70 170 1.417 3.534 -1.291 - 4TET H71 171 1.510 3.341 -1.076 - 4TET H72 172 1.585 3.428 -1.437 - 4TET H73 173 1.462 3.317 -1.388 - 4TET H74 174 1.621 3.311 -1.304 - 4TET H75 175 1.734 3.460 -0.861 - 4TET H76 176 1.551 3.297 -0.810 - 5CAP C89 177 0.925 2.642 0.131 - 5CAP O9 178 0.998 2.530 0.189 - 5CAP H77 179 0.996 2.709 0.083 - 5CAP H78 180 0.867 2.707 0.196 - 5CAP H79 181 0.863 2.606 0.048 - 6CAP C90 182 1.194 3.658 -0.875 - 6CAP C91 183 1.138 3.592 -1.011 - 6CAP C92 184 1.075 3.709 -1.096 - 6CAP C93 185 1.034 3.490 -0.972 - 6CAP O10 186 1.257 3.551 -1.086 - 6CAP C94 187 1.341 3.442 -1.043 - 6CAP O11 188 1.340 3.387 -0.932 - 6CAP H80 189 1.125 3.738 -0.846 - 6CAP H81 190 1.296 3.698 -0.882 - 6CAP H82 191 1.197 3.586 -0.792 - 6CAP H83 192 1.144 3.793 -1.098 - 6CAP H84 193 0.978 3.740 -1.054 - 6CAP H85 194 1.053 3.667 -1.195 - 6CAP H86 195 1.073 3.395 -0.934 - 6CAP H87 196 0.956 3.521 -0.902 - 6CAP H88 197 0.981 3.464 -1.064 - 4.33402 4.33402 4.33402 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32000.0 - 197 - 1TET C1 1 1.446 3.087 0.650 - 1TET O1 2 1.453 3.149 0.760 - 1TET C2 3 1.325 3.001 0.626 - 1TET C3 4 1.321 2.909 0.523 - 1TET C4 5 1.215 2.814 0.508 - 1TET C5 6 1.117 2.807 0.610 - 1TET C6 7 1.009 2.710 0.595 - 1TET C7 8 0.972 2.618 0.699 - 1TET C8 9 0.861 2.528 0.681 - 1TET C9 10 0.789 2.536 0.562 - 1TET O2 11 0.674 2.464 0.535 - 1TET C10 12 0.604 2.399 0.636 - 1TET C11 13 0.827 2.622 0.463 - 1TET C12 14 0.938 2.706 0.476 - 1TET C13 15 1.052 2.605 0.820 - 1TET C14 16 0.991 2.594 0.946 - 1TET C15 17 1.062 2.572 1.064 - 1TET C16 18 1.201 2.571 1.055 - 1TET C17 19 1.264 2.584 0.934 - 1TET C18 20 1.190 2.606 0.814 - 1TET C19 21 1.419 2.581 0.946 - 1TET N1 22 1.487 2.594 0.815 - 1TET C20 23 1.472 2.451 1.003 - 1TET C21 24 1.122 2.896 0.714 - 1TET C22 25 1.224 2.990 0.722 - 1TET H1 26 1.403 2.909 0.451 - 1TET H2 27 1.220 2.747 0.423 - 1TET H3 28 0.836 2.458 0.759 - 1TET H4 29 0.669 2.337 0.698 - 1TET H5 30 0.513 2.347 0.603 - 1TET H6 31 0.572 2.472 0.713 - 1TET H7 32 0.767 2.632 0.374 - 1TET H8 33 0.958 2.774 0.395 - 1TET H9 34 0.884 2.603 0.959 - 1TET H10 35 1.010 2.564 1.160 - 1TET H11 36 1.261 2.558 1.144 - 1TET H12 37 1.247 2.608 0.722 - 1TET H13 38 1.452 2.659 1.015 - 1TET H14 39 1.460 2.537 0.736 - 1TET H15 40 1.458 2.369 0.932 - 1TET H16 41 1.425 2.421 1.097 - 1TET H17 42 1.580 2.448 1.012 - 1TET H18 43 1.055 2.878 0.798 - 1TET H19 44 1.220 3.055 0.810 - 2TET C23 45 1.551 2.718 0.781 - 2TET O3 46 1.558 2.805 0.866 - 2TET C24 47 1.622 2.729 0.653 - 2TET C25 48 1.595 2.639 0.549 - 2TET C26 49 1.662 2.650 0.424 - 2TET C27 50 1.756 2.750 0.405 - 2TET C28 51 1.840 2.761 0.279 - 2TET C29 52 1.785 2.741 0.147 - 2TET C30 53 1.868 2.746 0.035 - 2TET C31 54 2.003 2.768 0.048 - 2TET O4 55 2.075 2.769 -0.072 - 2TET C32 56 2.211 2.706 -0.068 - 2TET C33 57 2.059 2.787 0.173 - 2TET C34 58 1.978 2.787 0.288 - 2TET C35 59 1.641 2.718 0.115 - 2TET C36 60 1.548 2.813 0.166 - 2TET C37 61 1.414 2.794 0.139 - 2TET C38 62 1.375 2.681 0.065 - 2TET C39 63 1.466 2.583 0.023 - 2TET C40 64 1.602 2.612 0.045 - 2TET C41 65 1.431 2.454 -0.048 - 2TET N2 66 1.396 2.488 -0.184 - 2TET C42 67 1.332 2.371 0.026 - 2TET C43 68 1.791 2.830 0.511 - 2TET C44 69 1.723 2.823 0.632 - 2TET H20 70 1.521 2.558 0.558 - 2TET H21 71 1.639 2.574 0.350 - 2TET H22 72 1.829 2.733 -0.065 - 2TET H23 73 2.207 2.604 -0.027 - 2TET H24 74 2.272 2.766 0.001 - 2TET H25 75 2.260 2.705 -0.165 - 2TET H26 76 2.161 2.822 0.185 - 2TET H27 77 2.032 2.813 0.379 - 2TET H28 78 1.581 2.897 0.225 - 2TET H29 79 1.346 2.864 0.186 - 2TET H30 80 1.271 2.665 0.035 - 2TET H31 81 1.683 2.550 0.010 - 2TET H32 82 1.526 2.398 -0.046 - 2TET H33 83 1.401 2.587 -0.211 - 2TET H34 84 1.379 2.330 0.116 - 2TET H35 85 1.299 2.279 -0.024 - 2TET H36 86 1.241 2.420 0.061 - 2TET H37 87 1.872 2.902 0.511 - 2TET H38 88 1.748 2.894 0.710 - 3TET C45 89 1.380 2.396 -0.287 - 3TET O5 90 1.408 2.281 -0.261 - 3TET C46 91 1.369 2.429 -0.428 - 3TET C47 92 1.291 2.535 -0.467 - 3TET C48 93 1.293 2.587 -0.596 - 3TET C49 94 1.363 2.524 -0.701 - 3TET C50 95 1.360 2.572 -0.838 - 3TET C51 96 1.404 2.706 -0.875 - 3TET C52 97 1.404 2.736 -1.013 - 3TET C53 98 1.357 2.642 -1.107 - 3TET O6 99 1.358 2.683 -1.240 - 3TET C54 100 1.309 2.597 -1.344 - 3TET C55 101 1.326 2.510 -1.073 - 3TET C56 102 1.314 2.475 -0.934 - 3TET C57 103 1.451 2.810 -0.786 - 3TET C58 104 1.560 2.783 -0.698 - 3TET C59 105 1.610 2.888 -0.622 - 3TET C60 106 1.552 3.014 -0.636 - 3TET C61 107 1.445 3.043 -0.725 - 3TET C62 108 1.400 2.936 -0.809 - 3TET C63 109 1.381 3.177 -0.738 - 3TET N3 110 1.473 3.291 -0.735 - 3TET C64 111 1.292 3.189 -0.619 - 3TET C65 112 1.436 2.405 -0.661 - 3TET C66 113 1.442 2.364 -0.531 - 3TET H39 114 1.233 2.582 -0.388 - 3TET H40 115 1.238 2.681 -0.602 - 3TET H41 116 1.439 2.833 -1.046 - 3TET H42 117 1.201 2.578 -1.335 - 3TET H43 118 1.358 2.500 -1.347 - 3TET H44 119 1.328 2.651 -1.438 - 3TET H45 120 1.313 2.432 -1.147 - 3TET H46 121 1.281 2.374 -0.914 - 3TET H47 122 1.599 2.684 -0.679 - 3TET H48 123 1.688 2.868 -0.549 - 3TET H49 124 1.582 3.097 -0.575 - 3TET H50 125 1.323 2.948 -0.884 - 3TET H51 126 1.324 3.181 -0.832 - 3TET H52 127 1.515 3.314 -0.645 - 3TET H53 128 1.210 3.257 -0.645 - 3TET H54 129 1.342 3.241 -0.537 - 3TET H55 130 1.250 3.093 -0.588 - 3TET H56 131 1.505 2.361 -0.732 - 3TET H57 132 1.508 2.287 -0.493 - 4TET C67 133 1.526 3.354 -0.848 - 4TET O7 134 1.496 3.312 -0.958 - 4TET C68 135 1.622 3.464 -0.839 - 4TET C69 136 1.635 3.559 -0.945 - 4TET C70 137 1.719 3.666 -0.934 - 4TET C71 138 1.796 3.691 -0.817 - 4TET C72 139 1.885 3.808 -0.805 - 4TET C73 140 1.907 3.888 -0.688 - 4TET C74 141 1.984 4.002 -0.696 - 4TET C75 142 2.049 4.034 -0.814 - 4TET O8 143 2.126 4.150 -0.815 - 4TET C76 144 2.112 4.238 -0.931 - 4TET C77 145 2.031 3.960 -0.928 - 4TET C78 146 1.947 3.842 -0.922 - 4TET C79 147 1.834 3.883 -0.567 - 4TET C80 148 1.902 3.878 -0.443 - 4TET C81 149 1.835 3.867 -0.324 - 4TET C82 150 1.696 3.854 -0.321 - 4TET C83 151 1.614 3.850 -0.439 - 4TET C84 152 1.689 3.871 -0.559 - 4TET C85 153 1.462 3.830 -0.444 - 4TET N4 154 1.437 3.695 -0.503 - 4TET C86 155 1.386 3.928 -0.524 - 4TET C87 156 1.796 3.591 -0.717 - 4TET C88 157 1.704 3.483 -0.729 - 4TET H58 158 1.568 3.557 -1.030 - 4TET H59 159 1.720 3.734 -1.017 - 4TET H60 160 1.991 4.066 -0.608 - 4TET H61 161 2.011 4.264 -0.963 - 4TET H62 162 2.160 4.191 -1.017 - 4TET H63 163 2.160 4.331 -0.902 - 4TET H64 164 2.073 3.983 -1.025 - 4TET H65 165 1.942 3.784 -1.014 - 4TET H66 166 2.010 3.878 -0.451 - 4TET H67 167 1.894 3.867 -0.232 - 4TET H68 168 1.648 3.858 -0.225 - 4TET H69 169 1.630 3.878 -0.649 - 4TET H70 170 1.426 3.838 -0.341 - 4TET H71 171 1.420 3.695 -0.602 - 4TET H72 172 1.283 3.899 -0.502 - 4TET H73 173 1.406 3.921 -0.632 - 4TET H74 174 1.401 4.031 -0.491 - 4TET H75 175 1.850 3.614 -0.625 - 4TET H76 176 1.687 3.415 -0.646 - 5CAP C89 177 1.652 3.154 0.584 - 5CAP O9 178 1.517 3.120 0.545 - 5CAP H77 179 1.668 3.262 0.578 - 5CAP H78 180 1.724 3.108 0.515 - 5CAP H79 181 1.685 3.121 0.683 - 6CAP C90 182 1.301 3.401 -0.192 - 6CAP C91 183 1.234 3.537 -0.232 - 6CAP C92 184 1.189 3.606 -0.103 - 6CAP C93 185 1.101 3.506 -0.315 - 6CAP O10 186 1.322 3.631 -0.305 - 6CAP C94 187 1.363 3.601 -0.433 - 6CAP O11 188 1.349 3.497 -0.492 - 6CAP H80 189 1.312 3.342 -0.284 - 6CAP H81 190 1.248 3.340 -0.118 - 6CAP H82 191 1.402 3.420 -0.151 - 6CAP H83 192 1.273 3.598 -0.034 - 6CAP H84 193 1.098 3.563 -0.059 - 6CAP H85 194 1.175 3.711 -0.129 - 6CAP H86 195 1.026 3.455 -0.253 - 6CAP H87 196 1.055 3.597 -0.355 - 6CAP H88 197 1.122 3.440 -0.400 - 4.34921 4.34921 4.34921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34000.0 - 197 - 1TET C1 1 1.418 2.979 0.727 - 1TET O1 2 1.386 3.018 0.836 - 1TET C2 3 1.333 2.871 0.673 - 1TET C3 4 1.379 2.790 0.566 - 1TET C4 5 1.307 2.683 0.518 - 1TET C5 6 1.184 2.650 0.572 - 1TET C6 7 1.109 2.528 0.523 - 1TET C7 8 1.060 2.420 0.605 - 1TET C8 9 0.980 2.327 0.544 - 1TET C9 10 0.959 2.330 0.407 - 1TET O2 11 0.870 2.234 0.353 - 1TET C10 12 0.805 2.254 0.223 - 1TET C11 13 1.015 2.431 0.326 - 1TET C12 14 1.094 2.526 0.385 - 1TET C13 15 1.104 2.408 0.740 - 1TET C14 16 1.018 2.358 0.839 - 1TET C15 17 1.064 2.349 0.972 - 1TET C16 18 1.193 2.382 1.008 - 1TET C17 19 1.284 2.422 0.910 - 1TET C18 20 1.234 2.431 0.778 - 1TET C19 21 1.427 2.451 0.955 - 1TET N1 22 1.508 2.507 0.842 - 1TET C20 23 1.502 2.328 1.008 - 1TET C21 24 1.143 2.724 0.686 - 1TET C22 25 1.210 2.834 0.735 - 1TET H1 26 1.478 2.809 0.526 - 1TET H2 27 1.352 2.638 0.430 - 1TET H3 28 0.937 2.241 0.595 - 1TET H4 29 0.724 2.182 0.216 - 1TET H5 30 0.871 2.231 0.137 - 1TET H6 31 0.758 2.353 0.217 - 1TET H7 32 1.007 2.432 0.218 - 1TET H8 33 1.146 2.597 0.322 - 1TET H9 34 0.916 2.329 0.818 - 1TET H10 35 0.998 2.310 1.049 - 1TET H11 36 1.219 2.370 1.113 - 1TET H12 37 1.305 2.455 0.699 - 1TET H13 38 1.413 2.532 1.029 - 1TET H14 39 1.478 2.476 0.749 - 1TET H15 40 1.592 2.355 1.064 - 1TET H16 41 1.534 2.254 0.934 - 1TET H17 42 1.442 2.275 1.082 - 1TET H18 43 1.046 2.707 0.730 - 1TET H19 44 1.170 2.887 0.822 - 2TET C23 45 1.573 2.624 0.851 - 2TET O3 46 1.574 2.690 0.960 - 2TET C24 47 1.647 2.676 0.737 - 2TET C25 48 1.676 2.596 0.622 - 2TET C26 49 1.752 2.653 0.515 - 2TET C27 50 1.810 2.781 0.522 - 2TET C28 51 1.894 2.833 0.414 - 2TET C29 52 1.848 2.839 0.283 - 2TET C30 53 1.940 2.863 0.180 - 2TET C31 54 2.074 2.889 0.210 - 2TET O4 55 2.156 2.921 0.103 - 2TET C32 56 2.296 2.945 0.124 - 2TET C33 57 2.114 2.889 0.344 - 2TET C34 58 2.026 2.866 0.444 - 2TET C35 59 1.708 2.816 0.254 - 2TET C36 60 1.608 2.898 0.304 - 2TET C37 61 1.476 2.880 0.266 - 2TET C38 62 1.438 2.774 0.185 - 2TET C39 63 1.538 2.690 0.126 - 2TET C40 64 1.668 2.717 0.163 - 2TET C41 65 1.497 2.577 0.033 - 2TET N2 66 1.409 2.627 -0.073 - 2TET C42 67 1.424 2.472 0.114 - 2TET C43 68 1.779 2.858 0.639 - 2TET C44 69 1.707 2.806 0.746 - 2TET H20 70 1.643 2.493 0.611 - 2TET H21 71 1.769 2.594 0.425 - 2TET H22 72 1.905 2.850 0.078 - 2TET H23 73 2.337 2.958 0.024 - 2TET H24 74 2.339 2.854 0.168 - 2TET H25 75 2.318 3.031 0.188 - 2TET H26 76 2.218 2.911 0.369 - 2TET H27 77 2.063 2.868 0.546 - 2TET H28 78 1.633 2.979 0.371 - 2TET H29 79 1.403 2.949 0.305 - 2TET H30 80 1.335 2.764 0.153 - 2TET H31 81 1.751 2.656 0.128 - 2TET H32 82 1.588 2.541 -0.015 - 2TET H33 83 1.356 2.713 -0.062 - 2TET H34 84 1.328 2.504 0.157 - 2TET H35 85 1.497 2.439 0.189 - 2TET H36 86 1.405 2.384 0.053 - 2TET H37 87 1.819 2.958 0.639 - 2TET H38 88 1.686 2.863 0.836 - 3TET C45 89 1.399 2.566 -0.198 - 3TET O5 90 1.469 2.472 -0.225 - 3TET C46 91 1.288 2.618 -0.288 - 3TET C47 92 1.239 2.748 -0.280 - 3TET C48 93 1.153 2.798 -0.376 - 3TET C49 94 1.118 2.718 -0.487 - 3TET C50 95 1.027 2.770 -0.594 - 3TET C51 96 1.038 2.900 -0.648 - 3TET C52 97 0.932 2.943 -0.731 - 3TET C53 98 0.827 2.862 -0.772 - 3TET O6 99 0.725 2.893 -0.859 - 3TET C54 100 0.702 3.026 -0.898 - 3TET C55 101 0.831 2.729 -0.729 - 3TET C56 102 0.928 2.682 -0.644 - 3TET C57 103 1.148 2.995 -0.618 - 3TET C58 104 1.277 2.949 -0.625 - 3TET C59 105 1.389 3.029 -0.602 - 3TET C60 106 1.373 3.161 -0.562 - 3TET C61 107 1.244 3.217 -0.545 - 3TET C62 108 1.131 3.129 -0.568 - 3TET C63 109 1.225 3.360 -0.498 - 3TET N3 110 1.300 3.446 -0.590 - 3TET C64 111 1.278 3.371 -0.355 - 3TET C65 112 1.164 2.582 -0.492 - 3TET C66 113 1.251 2.536 -0.393 - 3TET H39 114 1.262 2.810 -0.195 - 3TET H40 115 1.116 2.899 -0.368 - 3TET H41 116 0.931 3.046 -0.765 - 3TET H42 117 0.727 3.097 -0.818 - 3TET H43 118 0.596 3.041 -0.922 - 3TET H44 119 0.761 3.052 -0.986 - 3TET H45 120 0.745 2.665 -0.749 - 3TET H46 121 0.921 2.578 -0.615 - 3TET H47 122 1.286 2.845 -0.657 - 3TET H48 123 1.488 2.987 -0.618 - 3TET H49 124 1.460 3.225 -0.547 - 3TET H50 125 1.031 3.171 -0.558 - 3TET H51 126 1.117 3.383 -0.504 - 3TET H52 127 1.401 3.434 -0.593 - 3TET H53 128 1.384 3.346 -0.346 - 3TET H54 129 1.221 3.295 -0.299 - 3TET H55 130 1.265 3.471 -0.313 - 3TET H56 131 1.126 2.522 -0.573 - 3TET H57 132 1.286 2.432 -0.391 - 4TET C67 133 1.250 3.537 -0.676 - 4TET O7 134 1.136 3.576 -0.671 - 4TET C68 135 1.342 3.600 -0.774 - 4TET C69 136 1.312 3.723 -0.831 - 4TET C70 137 1.406 3.786 -0.914 - 4TET C71 138 1.530 3.725 -0.944 - 4TET C72 139 1.624 3.794 -1.042 - 4TET C73 140 1.760 3.821 -1.011 - 4TET C74 141 1.843 3.883 -1.103 - 4TET C75 142 1.794 3.920 -1.228 - 4TET O8 143 1.883 3.982 -1.311 - 4TET C76 144 1.857 4.000 -1.452 - 4TET C77 145 1.658 3.903 -1.257 - 4TET C78 146 1.570 3.846 -1.163 - 4TET C79 147 1.822 3.766 -0.887 - 4TET C80 148 1.950 3.713 -0.902 - 4TET C81 149 2.018 3.658 -0.790 - 4TET C82 150 1.961 3.676 -0.661 - 4TET C83 151 1.840 3.736 -0.643 - 4TET C84 152 1.776 3.785 -0.756 - 4TET C85 153 1.777 3.741 -0.500 - 4TET N4 154 1.666 3.639 -0.500 - 4TET C86 155 1.737 3.879 -0.464 - 4TET C87 156 1.561 3.597 -0.887 - 4TET C88 157 1.460 3.528 -0.815 - 4TET H58 158 1.226 3.783 -0.805 - 4TET H59 159 1.385 3.885 -0.956 - 4TET H60 160 1.950 3.905 -1.096 - 4TET H61 161 1.784 4.081 -1.460 - 4TET H62 162 1.813 3.909 -1.493 - 4TET H63 163 1.946 4.032 -1.507 - 4TET H64 164 1.619 3.946 -1.349 - 4TET H65 165 1.464 3.834 -1.186 - 4TET H66 166 2.001 3.698 -0.997 - 4TET H67 167 2.119 3.617 -0.797 - 4TET H68 168 2.009 3.626 -0.578 - 4TET H69 169 1.689 3.849 -0.749 - 4TET H70 170 1.856 3.710 -0.430 - 4TET H71 171 1.588 3.671 -0.558 - 4TET H72 172 1.822 3.948 -0.454 - 4TET H73 173 1.698 3.873 -0.363 - 4TET H74 174 1.662 3.931 -0.523 - 4TET H75 175 1.648 3.540 -0.920 - 4TET H76 176 1.486 3.432 -0.773 - 5CAP C89 177 1.576 3.148 0.703 - 5CAP O9 178 1.516 3.029 0.651 - 5CAP H77 179 1.505 3.221 0.742 - 5CAP H78 180 1.632 3.198 0.623 - 5CAP H79 181 1.650 3.124 0.781 - 6CAP C90 182 1.871 3.289 -0.596 - 6CAP C91 183 1.844 3.324 -0.448 - 6CAP C92 184 1.980 3.319 -0.379 - 6CAP C93 185 1.746 3.226 -0.389 - 6CAP O10 186 1.800 3.461 -0.450 - 6CAP C94 187 1.689 3.506 -0.506 - 6CAP O11 188 1.583 3.444 -0.533 - 6CAP H80 189 1.915 3.190 -0.606 - 6CAP H81 190 1.927 3.365 -0.652 - 6CAP H82 191 1.774 3.281 -0.646 - 6CAP H83 192 1.953 3.341 -0.276 - 6CAP H84 193 2.056 3.387 -0.418 - 6CAP H85 194 2.015 3.215 -0.382 - 6CAP H86 195 1.691 3.266 -0.303 - 6CAP H87 196 1.679 3.198 -0.472 - 6CAP H88 197 1.796 3.132 -0.366 - 4.34031 4.34031 4.34031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36000.0 - 197 - 1TET C1 1 1.314 3.210 0.779 - 1TET O1 2 1.224 3.234 0.697 - 1TET C2 3 1.288 3.118 0.889 - 1TET C3 4 1.159 3.076 0.927 - 1TET C4 5 1.132 2.990 1.032 - 1TET C5 6 1.243 2.935 1.105 - 1TET C6 7 1.208 2.837 1.208 - 1TET C7 8 1.268 2.710 1.210 - 1TET C8 9 1.239 2.627 1.320 - 1TET C9 10 1.150 2.663 1.424 - 1TET O2 11 1.144 2.579 1.534 - 1TET C10 12 1.047 2.610 1.635 - 1TET C11 13 1.092 2.789 1.414 - 1TET C12 14 1.126 2.877 1.312 - 1TET C13 15 1.359 2.653 1.104 - 1TET C14 16 1.487 2.611 1.127 - 1TET C15 17 1.566 2.557 1.021 - 1TET C16 18 1.505 2.544 0.892 - 1TET C17 19 1.373 2.578 0.871 - 1TET C18 20 1.307 2.643 0.973 - 1TET C19 21 1.311 2.556 0.737 - 1TET N1 22 1.332 2.677 0.664 - 1TET C20 23 1.157 2.519 0.738 - 1TET C21 24 1.375 2.965 1.069 - 1TET C22 25 1.401 3.056 0.957 - 1TET H1 26 1.070 3.121 0.880 - 1TET H2 27 1.032 2.961 1.061 - 1TET H3 28 1.289 2.532 1.337 - 1TET H4 29 1.061 2.539 1.716 - 1TET H5 30 0.947 2.602 1.591 - 1TET H6 31 1.064 2.710 1.675 - 1TET H7 32 1.032 2.833 1.493 - 1TET H8 33 1.085 2.977 1.305 - 1TET H9 34 1.528 2.619 1.227 - 1TET H10 35 1.669 2.527 1.035 - 1TET H11 36 1.568 2.515 0.809 - 1TET H12 37 1.202 2.668 0.960 - 1TET H13 38 1.372 2.478 0.690 - 1TET H14 39 1.351 2.765 0.711 - 1TET H15 40 1.144 2.422 0.788 - 1TET H16 41 1.119 2.518 0.636 - 1TET H17 42 1.095 2.590 0.796 - 1TET H18 43 1.455 2.915 1.125 - 1TET H19 44 1.505 3.077 0.933 - 2TET C23 45 1.375 2.672 0.530 - 2TET O3 46 1.376 2.567 0.467 - 2TET C24 47 1.433 2.784 0.461 - 2TET C25 48 1.491 2.768 0.332 - 2TET C26 49 1.525 2.881 0.257 - 2TET C27 50 1.517 3.011 0.310 - 2TET C28 51 1.564 3.129 0.229 - 2TET C29 52 1.547 3.146 0.090 - 2TET C30 53 1.598 3.266 0.027 - 2TET C31 54 1.663 3.365 0.099 - 2TET O4 55 1.710 3.478 0.024 - 2TET C32 56 1.793 3.580 0.080 - 2TET C33 57 1.694 3.341 0.236 - 2TET C34 58 1.642 3.225 0.292 - 2TET C35 59 1.475 3.052 -0.005 - 2TET C36 60 1.343 3.017 0.028 - 2TET C37 61 1.274 2.928 -0.055 - 2TET C38 62 1.333 2.881 -0.173 - 2TET C39 63 1.463 2.920 -0.210 - 2TET C40 64 1.530 3.010 -0.130 - 2TET C41 65 1.528 2.862 -0.334 - 2TET N2 66 1.437 2.889 -0.451 - 2TET C42 67 1.550 2.712 -0.314 - 2TET C43 68 1.471 3.023 0.445 - 2TET C44 69 1.424 2.911 0.518 - 2TET H20 70 1.491 2.671 0.285 - 2TET H21 71 1.546 2.880 0.150 - 2TET H22 72 1.576 3.274 -0.078 - 2TET H23 73 1.808 3.649 -0.003 - 2TET H24 74 1.891 3.544 0.112 - 2TET H25 75 1.748 3.636 0.163 - 2TET H26 76 1.750 3.408 0.300 - 2TET H27 77 1.672 3.213 0.395 - 2TET H28 78 1.299 3.042 0.124 - 2TET H29 79 1.170 2.903 -0.033 - 2TET H30 80 1.286 2.811 -0.241 - 2TET H31 81 1.634 3.036 -0.147 - 2TET H32 82 1.627 2.909 -0.338 - 2TET H33 83 1.357 2.949 -0.430 - 2TET H34 84 1.458 2.660 -0.341 - 2TET H35 85 1.580 2.680 -0.214 - 2TET H36 86 1.628 2.680 -0.385 - 2TET H37 87 1.454 3.123 0.483 - 2TET H38 88 1.369 2.935 0.608 - 3TET C45 89 1.494 2.910 -0.577 - 3TET O5 90 1.606 2.873 -0.599 - 3TET C46 91 1.423 2.996 -0.673 - 3TET C47 92 1.277 3.000 -0.675 - 3TET C48 93 1.203 3.071 -0.769 - 3TET C49 94 1.273 3.136 -0.873 - 3TET C50 95 1.190 3.187 -0.983 - 3TET C51 96 1.196 3.316 -1.042 - 3TET C52 97 1.117 3.342 -1.153 - 3TET C53 98 1.023 3.257 -1.199 - 3TET O6 99 0.926 3.285 -1.288 - 3TET C54 100 0.929 3.418 -1.336 - 3TET C55 101 1.010 3.137 -1.138 - 3TET C56 102 1.095 3.098 -1.037 - 3TET C57 103 1.279 3.424 -0.991 - 3TET C58 104 1.362 3.496 -1.081 - 3TET C59 105 1.427 3.609 -1.036 - 3TET C60 106 1.410 3.649 -0.903 - 3TET C61 107 1.333 3.577 -0.811 - 3TET C62 108 1.275 3.457 -0.857 - 3TET C63 109 1.320 3.623 -0.663 - 3TET N3 110 1.395 3.520 -0.589 - 3TET C64 111 1.181 3.626 -0.612 - 3TET C65 112 1.410 3.144 -0.871 - 3TET C66 113 1.490 3.073 -0.777 - 3TET H39 114 1.218 2.937 -0.609 - 3TET H40 115 1.095 3.075 -0.763 - 3TET H41 116 1.124 3.444 -1.190 - 3TET H42 117 0.908 3.494 -1.259 - 3TET H43 118 0.853 3.432 -1.413 - 3TET H44 119 1.027 3.441 -1.380 - 3TET H45 120 0.929 3.074 -1.172 - 3TET H46 121 1.094 2.999 -0.990 - 3TET H47 122 1.388 3.470 -1.184 - 3TET H48 123 1.489 3.663 -1.106 - 3TET H49 124 1.465 3.737 -0.874 - 3TET H50 125 1.227 3.398 -0.779 - 3TET H51 126 1.364 3.722 -0.654 - 3TET H52 127 1.410 3.432 -0.638 - 3TET H53 128 1.116 3.702 -0.658 - 3TET H54 129 1.169 3.643 -0.505 - 3TET H55 130 1.134 3.528 -0.626 - 3TET H56 131 1.465 3.203 -0.944 - 3TET H57 132 1.597 3.077 -0.786 - 4TET C67 133 1.477 3.543 -0.483 - 4TET O7 134 1.490 3.656 -0.439 - 4TET C68 135 1.569 3.434 -0.433 - 4TET C69 136 1.569 3.300 -0.481 - 4TET C70 137 1.670 3.209 -0.443 - 4TET C71 138 1.768 3.242 -0.349 - 4TET C72 139 1.870 3.143 -0.309 - 4TET C73 140 1.947 3.057 -0.395 - 4TET C74 141 2.029 2.957 -0.339 - 4TET C75 142 2.051 2.950 -0.205 - 4TET O8 143 2.126 2.849 -0.149 - 4TET C76 144 2.198 2.756 -0.223 - 4TET C77 145 1.981 3.027 -0.114 - 4TET C78 146 1.889 3.122 -0.170 - 4TET C79 147 1.937 3.062 -0.551 - 4TET C80 148 1.956 3.181 -0.617 - 4TET C81 149 1.950 3.184 -0.759 - 4TET C82 150 1.929 3.070 -0.834 - 4TET C83 151 1.905 2.953 -0.763 - 4TET C84 152 1.899 2.953 -0.622 - 4TET C85 153 1.878 2.825 -0.839 - 4TET N4 154 1.736 2.795 -0.830 - 4TET C86 155 1.964 2.704 -0.796 - 4TET C87 156 1.761 3.375 -0.295 - 4TET C88 157 1.661 3.469 -0.329 - 4TET H58 158 1.486 3.273 -0.545 - 4TET H59 159 1.666 3.105 -0.472 - 4TET H60 160 2.079 2.882 -0.400 - 4TET H61 161 2.262 2.803 -0.299 - 4TET H62 162 2.128 2.693 -0.280 - 4TET H63 163 2.261 2.692 -0.160 - 4TET H64 164 1.987 3.017 -0.006 - 4TET H65 165 1.829 3.181 -0.101 - 4TET H66 166 1.972 3.267 -0.553 - 4TET H67 167 1.946 3.274 -0.818 - 4TET H68 168 1.924 3.073 -0.942 - 4TET H69 169 1.871 2.865 -0.566 - 4TET H70 170 1.907 2.849 -0.942 - 4TET H71 171 1.684 2.829 -0.750 - 4TET H72 172 1.965 2.697 -0.686 - 4TET H73 173 2.067 2.720 -0.830 - 4TET H74 174 1.923 2.608 -0.828 - 4TET H75 175 1.835 3.405 -0.222 - 4TET H76 176 1.661 3.570 -0.290 - 5CAP C89 177 1.456 3.378 0.679 - 5CAP O9 178 1.435 3.263 0.762 - 5CAP H77 179 1.400 3.462 0.721 - 5CAP H78 180 1.428 3.369 0.574 - 5CAP H79 181 1.563 3.402 0.672 - 6CAP C90 182 1.315 2.648 -0.911 - 6CAP C91 183 1.431 2.692 -0.996 - 6CAP C92 184 1.388 2.823 -1.072 - 6CAP C93 185 1.465 2.579 -1.094 - 6CAP O10 186 1.532 2.718 -0.900 - 6CAP C94 187 1.654 2.761 -0.935 - 6CAP O11 188 1.702 2.760 -1.048 - 6CAP H80 189 1.350 2.558 -0.860 - 6CAP H81 190 1.224 2.627 -0.968 - 6CAP H82 191 1.299 2.727 -0.837 - 6CAP H83 192 1.385 2.906 -1.001 - 6CAP H84 193 1.289 2.817 -1.118 - 6CAP H85 194 1.461 2.846 -1.152 - 6CAP H86 195 1.535 2.615 -1.170 - 6CAP H87 196 1.509 2.496 -1.037 - 6CAP H88 197 1.377 2.543 -1.149 - 4.34835 4.34835 4.34835 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38000.0 - 197 - 1TET C1 1 1.601 2.193 0.440 - 1TET O1 2 1.563 2.116 0.352 - 1TET C2 3 1.508 2.284 0.511 - 1TET C3 4 1.544 2.391 0.582 - 1TET C4 5 1.455 2.479 0.650 - 1TET C5 6 1.317 2.448 0.642 - 1TET C6 7 1.216 2.523 0.723 - 1TET C7 8 1.097 2.582 0.669 - 1TET C8 9 1.003 2.634 0.757 - 1TET C9 10 1.029 2.645 0.890 - 1TET O2 11 0.923 2.698 0.963 - 1TET C10 12 0.923 2.711 1.103 - 1TET C11 13 1.153 2.610 0.943 - 1TET C12 14 1.244 2.547 0.862 - 1TET C13 15 1.071 2.580 0.526 - 1TET C14 16 0.946 2.537 0.483 - 1TET C15 17 0.913 2.530 0.349 - 1TET C16 18 1.005 2.582 0.252 - 1TET C17 19 1.126 2.635 0.291 - 1TET C18 20 1.162 2.626 0.434 - 1TET C19 21 1.216 2.694 0.195 - 1TET N1 22 1.338 2.624 0.204 - 1TET C20 23 1.245 2.845 0.217 - 1TET C21 24 1.273 2.341 0.562 - 1TET C22 25 1.366 2.254 0.502 - 1TET H1 26 1.649 2.409 0.598 - 1TET H2 27 1.484 2.564 0.710 - 1TET H3 28 0.911 2.685 0.730 - 1TET H4 29 0.947 2.618 1.155 - 1TET H5 30 0.827 2.747 1.138 - 1TET H6 31 0.996 2.791 1.124 - 1TET H7 32 1.183 2.637 1.044 - 1TET H8 33 1.335 2.511 0.909 - 1TET H9 34 0.872 2.508 0.557 - 1TET H10 35 0.816 2.483 0.329 - 1TET H11 36 0.979 2.573 0.147 - 1TET H12 37 1.259 2.663 0.465 - 1TET H13 38 1.170 2.681 0.096 - 1TET H14 39 1.361 2.589 0.297 - 1TET H15 40 1.293 2.889 0.129 - 1TET H16 41 1.308 2.851 0.307 - 1TET H17 42 1.148 2.895 0.234 - 1TET H18 43 1.167 2.313 0.561 - 1TET H19 44 1.328 2.163 0.454 - 2TET C23 45 1.414 2.585 0.097 - 2TET O3 46 1.371 2.603 -0.016 - 2TET C24 47 1.551 2.538 0.124 - 2TET C25 48 1.638 2.505 0.021 - 2TET C26 49 1.761 2.444 0.038 - 2TET C27 50 1.808 2.424 0.172 - 2TET C28 51 1.941 2.358 0.202 - 2TET C29 52 2.028 2.397 0.306 - 2TET C30 53 2.150 2.327 0.328 - 2TET C31 54 2.185 2.214 0.251 - 2TET O4 55 2.304 2.142 0.258 - 2TET C32 56 2.402 2.161 0.362 - 2TET C33 57 2.096 2.177 0.150 - 2TET C34 58 1.979 2.248 0.122 - 2TET C35 59 2.011 2.510 0.398 - 2TET C36 60 2.024 2.486 0.534 - 2TET C37 61 2.009 2.595 0.623 - 2TET C38 62 1.971 2.718 0.575 - 2TET C39 63 1.954 2.744 0.443 - 2TET C40 64 1.983 2.643 0.353 - 2TET C41 65 1.936 2.890 0.396 - 2TET N2 66 1.812 2.888 0.322 - 2TET C42 67 2.060 2.938 0.317 - 2TET C43 68 1.726 2.462 0.276 - 2TET C44 69 1.602 2.524 0.256 - 2TET H20 70 1.603 2.516 -0.082 - 2TET H21 71 1.819 2.424 -0.051 - 2TET H22 72 2.217 2.355 0.409 - 2TET H23 73 2.491 2.110 0.327 - 2TET H24 74 2.366 2.097 0.445 - 2TET H25 75 2.420 2.265 0.391 - 2TET H26 76 2.122 2.089 0.091 - 2TET H27 77 1.926 2.209 0.036 - 2TET H28 78 2.052 2.387 0.571 - 2TET H29 79 2.019 2.578 0.730 - 2TET H30 80 1.958 2.792 0.652 - 2TET H31 81 1.993 2.672 0.248 - 2TET H32 82 1.925 2.960 0.480 - 2TET H33 83 1.788 2.809 0.263 - 2TET H34 84 2.146 2.936 0.383 - 2TET H35 85 2.043 3.039 0.280 - 2TET H36 86 2.084 2.873 0.232 - 2TET H37 87 1.760 2.447 0.379 - 2TET H38 88 1.554 2.559 0.347 - 3TET C45 89 1.733 3.000 0.299 - 3TET O5 90 1.765 3.102 0.354 - 3TET C46 91 1.637 3.002 0.175 - 3TET C47 92 1.556 3.112 0.153 - 3TET C48 93 1.478 3.126 0.035 - 3TET C49 94 1.465 3.018 -0.056 - 3TET C50 95 1.375 3.031 -0.176 - 3TET C51 96 1.360 3.145 -0.260 - 3TET C52 97 1.272 3.132 -0.366 - 3TET C53 98 1.207 3.011 -0.404 - 3TET O6 99 1.120 3.022 -0.514 - 3TET C54 100 1.103 2.902 -0.590 - 3TET C55 101 1.223 2.900 -0.322 - 3TET C56 102 1.301 2.916 -0.209 - 3TET C57 103 1.438 3.269 -0.250 - 3TET C58 104 1.579 3.268 -0.241 - 3TET C59 105 1.648 3.386 -0.240 - 3TET C60 106 1.587 3.510 -0.247 - 3TET C61 107 1.449 3.516 -0.254 - 3TET C62 108 1.375 3.393 -0.253 - 3TET C63 109 1.368 3.645 -0.261 - 3TET N3 110 1.332 3.683 -0.399 - 3TET C64 111 1.442 3.764 -0.193 - 3TET C65 112 1.543 2.906 -0.030 - 3TET C66 113 1.632 2.896 0.077 - 3TET H39 114 1.566 3.205 0.210 - 3TET H40 115 1.429 3.220 0.017 - 3TET H41 116 1.260 3.218 -0.433 - 3TET H42 117 1.190 2.838 -0.601 - 3TET H43 118 1.077 2.931 -0.692 - 3TET H44 119 1.020 2.839 -0.558 - 3TET H45 120 1.172 2.806 -0.345 - 3TET H46 121 1.321 2.829 -0.146 - 3TET H47 122 1.633 3.176 -0.228 - 3TET H48 123 1.755 3.389 -0.224 - 3TET H49 124 1.648 3.600 -0.252 - 3TET H50 125 1.267 3.397 -0.251 - 3TET H51 126 1.274 3.638 -0.206 - 3TET H52 127 1.379 3.633 -0.473 - 3TET H53 128 1.532 3.798 -0.245 - 3TET H54 129 1.468 3.734 -0.091 - 3TET H55 130 1.378 3.854 -0.195 - 3TET H56 131 1.537 2.826 -0.103 - 3TET H57 132 1.698 2.810 0.079 - 4TET C67 133 1.233 3.768 -0.442 - 4TET O7 134 1.168 3.836 -0.360 - 4TET C68 135 1.191 3.763 -0.587 - 4TET C69 136 1.133 3.877 -0.639 - 4TET C70 137 1.084 3.883 -0.768 - 4TET C71 138 1.096 3.773 -0.859 - 4TET C72 139 1.042 3.784 -0.999 - 4TET C73 140 1.118 3.745 -1.110 - 4TET C74 141 1.061 3.774 -1.237 - 4TET C75 142 0.933 3.833 -1.258 - 4TET O8 143 0.874 3.850 -1.377 - 4TET C76 144 0.955 3.845 -1.498 - 4TET C77 145 0.859 3.869 -1.144 - 4TET C78 146 0.915 3.847 -1.022 - 4TET C79 147 1.253 3.692 -1.113 - 4TET C80 148 1.282 3.577 -1.185 - 4TET C81 149 1.410 3.519 -1.195 - 4TET C82 150 1.506 3.571 -1.119 - 4TET C83 151 1.489 3.686 -1.038 - 4TET C84 152 1.361 3.750 -1.043 - 4TET C85 153 1.597 3.746 -0.946 - 4TET N4 154 1.537 3.746 -0.812 - 4TET C86 155 1.637 3.895 -0.990 - 4TET C87 156 1.151 3.655 -0.805 - 4TET C88 157 1.202 3.651 -0.670 - 4TET H58 158 1.126 3.968 -0.581 - 4TET H59 159 1.031 3.972 -0.799 - 4TET H60 160 1.110 3.728 -1.323 - 4TET H61 161 0.973 3.742 -1.531 - 4TET H62 162 1.055 3.887 -1.482 - 4TET H63 163 0.898 3.894 -1.577 - 4TET H64 164 0.766 3.924 -1.155 - 4TET H65 165 0.855 3.890 -0.942 - 4TET H66 166 1.207 3.534 -1.251 - 4TET H67 167 1.424 3.433 -1.258 - 4TET H68 168 1.598 3.514 -1.121 - 4TET H69 169 1.342 3.834 -0.976 - 4TET H70 170 1.686 3.684 -0.958 - 4TET H71 171 1.515 3.835 -0.766 - 4TET H72 172 1.700 3.889 -1.079 - 4TET H73 173 1.696 3.942 -0.911 - 4TET H74 174 1.550 3.959 -1.011 - 4TET H75 175 1.144 3.566 -0.866 - 4TET H76 176 1.238 3.557 -0.630 - 5CAP C89 177 1.827 2.129 0.404 - 5CAP O9 178 1.732 2.207 0.477 - 5CAP H77 179 1.812 2.020 0.410 - 5CAP H78 180 1.926 2.150 0.449 - 5CAP H79 181 1.825 2.160 0.300 - 6CAP C90 182 1.751 3.445 -0.590 - 6CAP C91 183 1.632 3.419 -0.685 - 6CAP C92 184 1.508 3.370 -0.606 - 6CAP C93 185 1.673 3.303 -0.780 - 6CAP O10 186 1.606 3.526 -0.773 - 6CAP C94 187 1.559 3.642 -0.721 - 6CAP O11 188 1.543 3.672 -0.601 - 6CAP H80 189 1.775 3.353 -0.535 - 6CAP H81 190 1.725 3.517 -0.513 - 6CAP H82 191 1.838 3.486 -0.642 - 6CAP H83 192 1.483 3.441 -0.527 - 6CAP H84 193 1.526 3.274 -0.559 - 6CAP H85 194 1.425 3.360 -0.677 - 6CAP H86 195 1.592 3.290 -0.851 - 6CAP H87 196 1.765 3.329 -0.832 - 6CAP H88 197 1.685 3.215 -0.715 - 4.34283 4.34283 4.34283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40000.0 - 197 - 1TET C1 1 1.577 2.227 0.626 - 1TET O1 2 1.583 2.117 0.577 - 1TET C2 3 1.452 2.302 0.618 - 1TET C3 4 1.431 2.423 0.686 - 1TET C4 5 1.311 2.495 0.683 - 1TET C5 6 1.208 2.442 0.605 - 1TET C6 7 1.077 2.514 0.606 - 1TET C7 8 0.989 2.527 0.489 - 1TET C8 9 0.865 2.582 0.507 - 1TET C9 10 0.822 2.630 0.628 - 1TET O2 11 0.690 2.687 0.633 - 1TET C10 12 0.671 2.806 0.713 - 1TET C11 13 0.903 2.622 0.741 - 1TET C12 14 1.033 2.568 0.731 - 1TET C13 15 1.029 2.474 0.355 - 1TET C14 16 0.944 2.393 0.285 - 1TET C15 17 0.983 2.337 0.162 - 1TET C16 18 1.098 2.372 0.103 - 1TET C17 19 1.191 2.455 0.170 - 1TET C18 20 1.160 2.502 0.298 - 1TET C19 21 1.314 2.517 0.099 - 1TET N1 22 1.433 2.506 0.184 - 1TET C20 23 1.305 2.669 0.083 - 1TET C21 24 1.221 2.318 0.544 - 1TET C22 25 1.342 2.251 0.538 - 1TET H1 26 1.510 2.466 0.748 - 1TET H2 27 1.296 2.592 0.730 - 1TET H3 28 0.793 2.589 0.425 - 1TET H4 29 0.764 2.835 0.763 - 1TET H5 30 0.594 2.790 0.788 - 1TET H6 31 0.642 2.889 0.649 - 1TET H7 32 0.877 2.666 0.836 - 1TET H8 33 1.093 2.558 0.821 - 1TET H9 34 0.851 2.360 0.331 - 1TET H10 35 0.925 2.266 0.104 - 1TET H11 36 1.133 2.338 0.006 - 1TET H12 37 1.227 2.562 0.358 - 1TET H13 38 1.336 2.469 0.003 - 1TET H14 39 1.425 2.549 0.277 - 1TET H15 40 1.209 2.694 0.036 - 1TET H16 41 1.389 2.704 0.023 - 1TET H17 42 1.305 2.719 0.181 - 1TET H18 43 1.135 2.279 0.491 - 1TET H19 44 1.345 2.155 0.488 - 2TET C23 45 1.554 2.460 0.133 - 2TET O3 46 1.576 2.430 0.016 - 2TET C24 47 1.674 2.456 0.220 - 2TET C25 48 1.801 2.408 0.168 - 2TET C26 49 1.913 2.399 0.244 - 2TET C27 50 1.901 2.439 0.375 - 2TET C28 51 2.024 2.430 0.459 - 2TET C29 52 2.088 2.534 0.530 - 2TET C30 53 2.201 2.506 0.607 - 2TET C31 54 2.254 2.374 0.618 - 2TET O4 55 2.364 2.361 0.699 - 2TET C32 56 2.422 2.232 0.725 - 2TET C33 57 2.187 2.273 0.554 - 2TET C34 58 2.072 2.296 0.478 - 2TET C35 59 2.037 2.672 0.515 - 2TET C36 60 2.007 2.739 0.636 - 2TET C37 61 1.963 2.870 0.640 - 2TET C38 62 1.941 2.938 0.518 - 2TET C39 63 1.975 2.872 0.398 - 2TET C40 64 2.019 2.736 0.397 - 2TET C41 65 1.962 2.948 0.268 - 2TET N2 66 1.859 2.889 0.191 - 2TET C42 67 2.088 2.943 0.187 - 2TET C43 68 1.784 2.482 0.433 - 2TET C44 69 1.667 2.496 0.354 - 2TET H20 70 1.816 2.374 0.066 - 2TET H21 71 2.006 2.360 0.205 - 2TET H22 72 2.266 2.576 0.659 - 2TET H23 73 2.488 2.202 0.644 - 2TET H24 74 2.344 2.158 0.747 - 2TET H25 75 2.484 2.246 0.814 - 2TET H26 76 2.221 2.169 0.566 - 2TET H27 77 2.024 2.214 0.427 - 2TET H28 78 2.019 2.676 0.724 - 2TET H29 79 1.945 2.914 0.738 - 2TET H30 80 1.894 3.036 0.513 - 2TET H31 81 2.046 2.692 0.302 - 2TET H32 82 1.937 3.050 0.297 - 2TET H33 83 1.892 2.820 0.122 - 2TET H34 84 2.073 2.980 0.085 - 2TET H35 85 2.122 2.844 0.159 - 2TET H36 86 2.162 3.000 0.242 - 2TET H37 87 1.780 2.508 0.538 - 2TET H38 88 1.573 2.529 0.399 - 3TET C45 89 1.743 2.955 0.152 - 3TET O5 90 1.709 3.056 0.209 - 3TET C46 91 1.653 2.905 0.042 - 3TET C47 92 1.551 2.990 -0.008 - 3TET C48 93 1.477 2.945 -0.115 - 3TET C49 94 1.497 2.820 -0.177 - 3TET C50 95 1.412 2.764 -0.289 - 3TET C51 96 1.369 2.840 -0.399 - 3TET C52 97 1.279 2.785 -0.490 - 3TET C53 98 1.238 2.653 -0.473 - 3TET O6 99 1.145 2.582 -0.542 - 3TET C54 100 1.073 2.651 -0.644 - 3TET C55 101 1.286 2.578 -0.364 - 3TET C56 102 1.374 2.630 -0.277 - 3TET C57 103 1.424 2.977 -0.428 - 3TET C58 104 1.557 2.994 -0.457 - 3TET C59 105 1.612 3.121 -0.473 - 3TET C60 106 1.530 3.232 -0.478 - 3TET C61 107 1.394 3.216 -0.460 - 3TET C62 108 1.342 3.089 -0.426 - 3TET C63 109 1.303 3.336 -0.454 - 3TET N3 110 1.328 3.424 -0.564 - 3TET C64 111 1.322 3.418 -0.324 - 3TET C65 112 1.604 2.736 -0.131 - 3TET C66 113 1.679 2.780 -0.022 - 3TET H39 114 1.543 3.089 0.034 - 3TET H40 115 1.400 3.009 -0.159 - 3TET H41 116 1.242 2.839 -0.577 - 3TET H42 117 1.014 2.577 -0.699 - 3TET H43 118 1.139 2.696 -0.719 - 3TET H44 119 1.001 2.720 -0.598 - 3TET H45 120 1.251 2.477 -0.346 - 3TET H46 121 1.413 2.564 -0.200 - 3TET H47 122 1.624 2.909 -0.470 - 3TET H48 123 1.717 3.131 -0.496 - 3TET H49 124 1.575 3.329 -0.496 - 3TET H50 125 1.241 3.064 -0.395 - 3TET H51 126 1.197 3.310 -0.450 - 3TET H52 127 1.368 3.516 -0.549 - 3TET H53 128 1.258 3.507 -0.322 - 3TET H54 129 1.427 3.444 -0.318 - 3TET H55 130 1.294 3.351 -0.242 - 3TET H56 131 1.611 2.643 -0.186 - 3TET H57 132 1.758 2.713 0.015 - 4TET C67 133 1.291 3.400 -0.692 - 4TET O7 134 1.231 3.299 -0.716 - 4TET C68 135 1.344 3.477 -0.809 - 4TET C69 136 1.302 3.453 -0.945 - 4TET C70 137 1.359 3.528 -1.052 - 4TET C71 138 1.455 3.629 -1.029 - 4TET C72 139 1.511 3.705 -1.144 - 4TET C73 140 1.513 3.850 -1.144 - 4TET C74 141 1.556 3.917 -1.257 - 4TET C75 142 1.619 3.848 -1.365 - 4TET O8 143 1.667 3.898 -1.483 - 4TET C76 144 1.624 4.035 -1.517 - 4TET C77 145 1.616 3.708 -1.359 - 4TET C78 146 1.563 3.636 -1.252 - 4TET C79 147 1.446 3.932 -1.036 - 4TET C80 148 1.510 4.049 -0.988 - 4TET C81 149 1.456 4.125 -0.886 - 4TET C82 150 1.336 4.093 -0.827 - 4TET C83 151 1.271 3.978 -0.866 - 4TET C84 152 1.324 3.898 -0.973 - 4TET C85 153 1.153 3.927 -0.785 - 4TET N4 154 1.201 3.818 -0.704 - 4TET C86 155 1.034 3.890 -0.869 - 4TET C87 156 1.500 3.652 -0.900 - 4TET C88 157 1.442 3.577 -0.787 - 4TET H58 158 1.218 3.390 -0.971 - 4TET H59 159 1.322 3.517 -1.153 - 4TET H60 160 1.562 4.025 -1.259 - 4TET H61 161 1.658 4.065 -1.617 - 4TET H62 162 1.659 4.104 -1.440 - 4TET H63 163 1.514 4.035 -1.515 - 4TET H64 164 1.661 3.665 -1.448 - 4TET H65 165 1.558 3.529 -1.238 - 4TET H66 166 1.608 4.085 -1.019 - 4TET H67 167 1.510 4.212 -0.850 - 4TET H68 168 1.300 4.146 -0.739 - 4TET H69 169 1.282 3.799 -0.987 - 4TET H70 170 1.121 4.005 -0.716 - 4TET H71 171 1.233 3.732 -0.749 - 4TET H72 172 1.056 3.809 -0.940 - 4TET H73 173 1.000 3.986 -0.910 - 4TET H74 174 0.952 3.849 -0.811 - 4TET H75 175 1.581 3.722 -0.885 - 4TET H76 176 1.477 3.590 -0.685 - 5CAP C89 177 1.805 2.223 0.682 - 5CAP O9 178 1.679 2.287 0.695 - 5CAP H77 179 1.814 2.129 0.739 - 5CAP H78 180 1.883 2.291 0.716 - 5CAP H79 181 1.825 2.199 0.577 - 6CAP C90 182 1.111 3.858 -0.284 - 6CAP C91 183 1.217 3.942 -0.352 - 6CAP C92 184 1.362 3.910 -0.306 - 6CAP C93 185 1.193 4.093 -0.318 - 6CAP O10 186 1.203 3.940 -0.495 - 6CAP C94 187 1.224 3.826 -0.565 - 6CAP O11 188 1.266 3.719 -0.523 - 6CAP H80 189 1.013 3.886 -0.323 - 6CAP H81 190 1.115 3.873 -0.175 - 6CAP H82 191 1.129 3.752 -0.297 - 6CAP H83 192 1.437 3.976 -0.350 - 6CAP H84 193 1.386 3.805 -0.325 - 6CAP H85 194 1.374 3.924 -0.198 - 6CAP H86 195 1.272 4.148 -0.370 - 6CAP H87 196 1.094 4.119 -0.357 - 6CAP H88 197 1.200 4.108 -0.210 - 4.33496 4.33496 4.33496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44000.0 - 197 - 1TET C1 1 1.317 3.104 1.236 - 1TET O1 2 1.206 3.137 1.205 - 1TET C2 3 1.431 3.137 1.149 - 1TET C3 4 1.558 3.083 1.171 - 1TET C4 5 1.662 3.105 1.079 - 1TET C5 6 1.644 3.196 0.969 - 1TET C6 7 1.749 3.231 0.874 - 1TET C7 8 1.803 3.143 0.780 - 1TET C8 9 1.919 3.196 0.710 - 1TET C9 10 1.973 3.322 0.730 - 1TET O2 11 2.082 3.372 0.668 - 1TET C10 12 2.060 3.408 0.530 - 1TET C11 13 1.912 3.403 0.822 - 1TET C12 14 1.804 3.357 0.893 - 1TET C13 15 1.753 3.007 0.764 - 1TET C14 16 1.615 2.977 0.738 - 1TET C15 17 1.571 2.843 0.717 - 1TET C16 18 1.665 2.742 0.721 - 1TET C17 19 1.801 2.771 0.749 - 1TET C18 20 1.845 2.902 0.769 - 1TET C19 21 1.906 2.656 0.754 - 1TET N1 22 1.911 2.590 0.629 - 1TET C20 23 1.869 2.567 0.863 - 1TET C21 24 1.521 3.261 0.950 - 1TET C22 25 1.417 3.233 1.039 - 1TET H1 26 1.572 3.013 1.253 - 1TET H2 27 1.759 3.057 1.084 - 1TET H3 28 1.978 3.135 0.642 - 1TET H4 29 2.108 3.503 0.507 - 1TET H5 30 1.954 3.417 0.504 - 1TET H6 31 2.098 3.332 0.463 - 1TET H7 32 1.960 3.499 0.841 - 1TET H8 33 1.768 3.420 0.975 - 1TET H9 34 1.535 3.048 0.720 - 1TET H10 35 1.469 2.814 0.699 - 1TET H11 36 1.632 2.640 0.698 - 1TET H12 37 1.947 2.926 0.800 - 1TET H13 38 2.007 2.695 0.768 - 1TET H14 39 1.835 2.625 0.573 - 1TET H15 40 1.779 2.513 0.834 - 1TET H16 41 1.846 2.614 0.959 - 1TET H17 42 1.953 2.500 0.885 - 1TET H18 43 1.502 3.333 0.871 - 1TET H19 44 1.320 3.277 1.024 - 2TET C23 45 2.006 2.506 0.577 - 2TET O3 46 2.101 2.471 0.643 - 2TET C24 47 2.002 2.480 0.431 - 2TET C25 48 1.880 2.464 0.365 - 2TET C26 49 1.879 2.409 0.234 - 2TET C27 50 1.996 2.374 0.170 - 2TET C28 51 1.991 2.305 0.039 - 2TET C29 52 1.908 2.333 -0.068 - 2TET C30 53 1.893 2.248 -0.178 - 2TET C31 54 1.967 2.124 -0.178 - 2TET O4 55 1.953 2.027 -0.274 - 2TET C32 56 1.855 2.051 -0.381 - 2TET C33 57 2.050 2.089 -0.070 - 2TET C34 58 2.071 2.186 0.024 - 2TET C35 59 1.834 2.461 -0.064 - 2TET C36 60 1.896 2.588 -0.051 - 2TET C37 61 1.813 2.705 -0.051 - 2TET C38 62 1.676 2.700 -0.069 - 2TET C39 63 1.618 2.574 -0.087 - 2TET C40 64 1.695 2.458 -0.087 - 2TET C41 65 1.470 2.557 -0.111 - 2TET N2 66 1.431 2.609 -0.242 - 2TET C42 67 1.382 2.633 -0.013 - 2TET C43 68 2.113 2.403 0.238 - 2TET C44 69 2.121 2.448 0.370 - 2TET H20 70 1.783 2.474 0.414 - 2TET H21 71 1.781 2.396 0.190 - 2TET H22 72 1.830 2.268 -0.263 - 2TET H23 73 1.889 2.129 -0.448 - 2TET H24 74 1.754 2.064 -0.338 - 2TET H25 75 1.845 1.962 -0.445 - 2TET H26 76 2.086 1.987 -0.054 - 2TET H27 77 2.142 2.161 0.102 - 2TET H28 78 2.003 2.586 -0.039 - 2TET H29 79 1.863 2.803 -0.055 - 2TET H30 80 1.616 2.790 -0.076 - 2TET H31 81 1.653 2.360 -0.105 - 2TET H32 82 1.460 2.447 -0.107 - 2TET H33 83 1.383 2.698 -0.244 - 2TET H34 84 1.379 2.738 -0.041 - 2TET H35 85 1.423 2.619 0.088 - 2TET H36 86 1.281 2.591 -0.015 - 2TET H37 87 2.209 2.380 0.194 - 2TET H38 88 2.214 2.466 0.424 - 3TET C45 89 1.468 2.553 -0.360 - 3TET O5 90 1.519 2.446 -0.353 - 3TET C46 91 1.431 2.622 -0.492 - 3TET C47 92 1.411 2.759 -0.488 - 3TET C48 93 1.398 2.831 -0.611 - 3TET C49 94 1.393 2.762 -0.735 - 3TET C50 95 1.372 2.842 -0.858 - 3TET C51 96 1.441 2.963 -0.880 - 3TET C52 97 1.409 3.029 -1.003 - 3TET C53 98 1.321 2.971 -1.101 - 3TET O6 99 1.307 3.043 -1.218 - 3TET C54 100 1.348 2.965 -1.329 - 3TET C55 101 1.256 2.854 -1.074 - 3TET C56 102 1.278 2.791 -0.950 - 3TET C57 103 1.545 3.026 -0.786 - 3TET C58 104 1.644 2.944 -0.734 - 3TET C59 105 1.745 2.994 -0.647 - 3TET C60 106 1.738 3.126 -0.610 - 3TET C61 107 1.641 3.210 -0.668 - 3TET C62 108 1.543 3.160 -0.753 - 3TET C63 109 1.645 3.358 -0.629 - 3TET N3 110 1.518 3.395 -0.580 - 3TET C64 111 1.685 3.447 -0.748 - 3TET C65 112 1.401 2.620 -0.733 - 3TET C66 113 1.426 2.555 -0.612 - 3TET H39 114 1.411 2.819 -0.397 - 3TET H40 115 1.377 2.938 -0.606 - 3TET H41 116 1.441 3.129 -1.030 - 3TET H42 117 1.425 2.888 -1.314 - 3TET H43 118 1.377 3.030 -1.412 - 3TET H44 119 1.259 2.909 -1.359 - 3TET H45 120 1.196 2.807 -1.151 - 3TET H46 121 1.228 2.697 -0.930 - 3TET H47 122 1.656 2.839 -0.760 - 3TET H48 123 1.816 2.930 -0.596 - 3TET H49 124 1.812 3.166 -0.540 - 3TET H50 125 1.481 3.236 -0.801 - 3TET H51 126 1.723 3.382 -0.557 - 3TET H52 127 1.440 3.386 -0.644 - 3TET H53 128 1.784 3.418 -0.787 - 3TET H54 129 1.685 3.550 -0.712 - 3TET H55 130 1.612 3.439 -0.829 - 3TET H56 131 1.390 2.571 -0.829 - 3TET H57 132 1.436 2.448 -0.601 - 4TET C67 133 1.488 3.449 -0.463 - 4TET O7 134 1.579 3.482 -0.387 - 4TET C68 135 1.352 3.463 -0.415 - 4TET C69 136 1.328 3.557 -0.317 - 4TET C70 137 1.199 3.569 -0.258 - 4TET C71 138 1.091 3.488 -0.305 - 4TET C72 139 0.962 3.500 -0.238 - 4TET C73 140 0.851 3.533 -0.314 - 4TET C74 141 0.730 3.563 -0.244 - 4TET C75 142 0.713 3.557 -0.107 - 4TET O8 143 0.593 3.579 -0.055 - 4TET C76 144 0.541 3.465 0.012 - 4TET C77 145 0.821 3.514 -0.034 - 4TET C78 146 0.947 3.492 -0.097 - 4TET C79 147 0.844 3.546 -0.460 - 4TET C80 148 0.746 3.472 -0.529 - 4TET C81 149 0.743 3.473 -0.670 - 4TET C82 150 0.841 3.543 -0.737 - 4TET C83 151 0.937 3.618 -0.676 - 4TET C84 152 0.932 3.624 -0.535 - 4TET C85 153 1.050 3.689 -0.747 - 4TET N4 154 1.172 3.612 -0.722 - 4TET C86 155 1.070 3.836 -0.699 - 4TET C87 156 1.120 3.386 -0.399 - 4TET C88 157 1.249 3.378 -0.461 - 4TET H58 158 1.410 3.619 -0.284 - 4TET H59 159 1.186 3.642 -0.180 - 4TET H60 160 0.643 3.599 -0.298 - 4TET H61 161 0.549 3.371 -0.042 - 4TET H62 162 0.434 3.487 0.019 - 4TET H63 163 0.582 3.446 0.111 - 4TET H64 164 0.799 3.508 0.073 - 4TET H65 165 1.037 3.471 -0.039 - 4TET H66 166 0.672 3.405 -0.485 - 4TET H67 167 0.681 3.407 -0.729 - 4TET H68 168 0.847 3.543 -0.845 - 4TET H69 169 1.007 3.686 -0.488 - 4TET H70 170 1.025 3.687 -0.855 - 4TET H71 171 1.236 3.648 -0.651 - 4TET H72 172 1.133 3.890 -0.769 - 4TET H73 173 1.136 3.829 -0.612 - 4TET H74 174 0.978 3.891 -0.677 - 4TET H75 175 1.041 3.317 -0.427 - 4TET H76 176 1.265 3.301 -0.537 - 5CAP C89 177 1.242 3.039 1.456 - 5CAP O9 178 1.349 3.048 1.354 - 5CAP H77 179 1.212 3.140 1.488 - 5CAP H78 180 1.272 2.974 1.539 - 5CAP H79 181 1.155 2.987 1.415 - 6CAP C90 182 1.146 3.223 -0.882 - 6CAP C91 183 1.159 3.348 -0.976 - 6CAP C92 184 1.036 3.320 -1.073 - 6CAP C93 185 1.281 3.363 -1.071 - 6CAP O10 186 1.127 3.467 -0.900 - 6CAP C94 187 1.215 3.504 -0.799 - 6CAP O11 188 1.315 3.447 -0.763 - 6CAP H80 189 1.130 3.132 -0.939 - 6CAP H81 190 1.062 3.236 -0.815 - 6CAP H82 191 1.239 3.196 -0.830 - 6CAP H83 192 0.946 3.339 -1.014 - 6CAP H84 193 1.035 3.218 -1.112 - 6CAP H85 194 1.026 3.393 -1.154 - 6CAP H86 195 1.260 3.447 -1.138 - 6CAP H87 196 1.368 3.383 -1.009 - 6CAP H88 197 1.294 3.279 -1.139 - 4.35965 4.35965 4.35965 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50000.0 - 197 - 1TET C1 1 1.716 2.305 0.550 - 1TET O1 2 1.765 2.215 0.477 - 1TET C2 3 1.567 2.308 0.561 - 1TET C3 4 1.499 2.417 0.619 - 1TET C4 5 1.360 2.420 0.615 - 1TET C5 6 1.283 2.315 0.566 - 1TET C6 7 1.134 2.324 0.574 - 1TET C7 8 1.052 2.281 0.465 - 1TET C8 9 0.917 2.285 0.481 - 1TET C9 10 0.861 2.324 0.601 - 1TET O2 11 0.721 2.330 0.600 - 1TET C10 12 0.648 2.333 0.728 - 1TET C11 13 0.939 2.370 0.703 - 1TET C12 14 1.078 2.371 0.686 - 1TET C13 15 1.097 2.253 0.334 - 1TET C14 16 1.089 2.120 0.287 - 1TET C15 17 1.152 2.093 0.161 - 1TET C16 18 1.206 2.198 0.083 - 1TET C17 19 1.201 2.332 0.130 - 1TET C18 20 1.149 2.353 0.258 - 1TET C19 21 1.261 2.447 0.048 - 1TET N1 22 1.370 2.506 0.126 - 1TET C20 23 1.164 2.564 0.018 - 1TET C21 24 1.347 2.207 0.514 - 1TET C22 25 1.488 2.199 0.507 - 1TET H1 26 1.551 2.502 0.662 - 1TET H2 27 1.309 2.506 0.659 - 1TET H3 28 0.849 2.252 0.403 - 1TET H4 29 0.540 2.320 0.713 - 1TET H5 30 0.669 2.419 0.790 - 1TET H6 31 0.689 2.250 0.788 - 1TET H7 32 0.905 2.399 0.803 - 1TET H8 33 1.132 2.397 0.776 - 1TET H9 34 1.038 2.047 0.348 - 1TET H10 35 1.157 1.991 0.124 - 1TET H11 36 1.245 2.175 -0.016 - 1TET H12 37 1.158 2.456 0.293 - 1TET H13 38 1.299 2.409 -0.047 - 1TET H14 39 1.372 2.502 0.227 - 1TET H15 40 1.168 2.639 0.096 - 1TET H16 41 1.058 2.537 0.012 - 1TET H17 42 1.196 2.609 -0.077 - 1TET H18 43 1.291 2.123 0.475 - 1TET H19 44 1.536 2.110 0.467 - 2TET C23 45 1.488 2.540 0.066 - 2TET O3 46 1.497 2.528 -0.055 - 2TET C24 47 1.603 2.586 0.146 - 2TET C25 48 1.710 2.654 0.083 - 2TET C26 49 1.814 2.702 0.162 - 2TET C27 50 1.826 2.675 0.300 - 2TET C28 51 1.946 2.716 0.382 - 2TET C29 52 1.943 2.767 0.511 - 2TET C30 53 2.062 2.797 0.583 - 2TET C31 54 2.187 2.779 0.528 - 2TET O4 55 2.296 2.803 0.607 - 2TET C32 56 2.434 2.782 0.560 - 2TET C33 57 2.188 2.733 0.395 - 2TET C34 58 2.076 2.697 0.323 - 2TET C35 59 1.820 2.802 0.576 - 2TET C36 60 1.789 2.738 0.697 - 2TET C37 61 1.667 2.769 0.767 - 2TET C38 62 1.571 2.853 0.705 - 2TET C39 63 1.602 2.914 0.584 - 2TET C40 64 1.727 2.888 0.522 - 2TET C41 65 1.504 3.015 0.528 - 2TET N2 66 1.486 2.991 0.381 - 2TET C42 67 1.548 3.161 0.562 - 2TET C43 68 1.721 2.601 0.362 - 2TET C44 69 1.605 2.557 0.284 - 2TET H20 70 1.716 2.684 -0.021 - 2TET H21 71 1.896 2.754 0.115 - 2TET H22 72 2.055 2.826 0.688 - 2TET H23 73 2.455 2.683 0.518 - 2TET H24 74 2.494 2.804 0.648 - 2TET H25 75 2.451 2.858 0.484 - 2TET H26 76 2.286 2.725 0.351 - 2TET H27 77 2.092 2.649 0.228 - 2TET H28 78 1.862 2.670 0.740 - 2TET H29 79 1.650 2.729 0.866 - 2TET H30 80 1.477 2.870 0.754 - 2TET H31 81 1.745 2.940 0.429 - 2TET H32 82 1.407 3.003 0.578 - 2TET H33 83 1.547 2.920 0.338 - 2TET H34 84 1.478 3.226 0.509 - 2TET H35 85 1.649 3.181 0.524 - 2TET H36 86 1.541 3.179 0.670 - 2TET H37 87 1.725 2.575 0.467 - 2TET H38 88 1.528 2.498 0.334 - 3TET C45 89 1.377 3.034 0.298 - 3TET O5 90 1.306 3.111 0.357 - 3TET C46 91 1.363 2.997 0.154 - 3TET C47 92 1.258 3.052 0.082 - 3TET C48 93 1.242 3.019 -0.050 - 3TET C49 94 1.326 2.928 -0.115 - 3TET C50 95 1.314 2.883 -0.254 - 3TET C51 96 1.309 2.978 -0.365 - 3TET C52 97 1.319 2.933 -0.499 - 3TET C53 98 1.343 2.798 -0.525 - 3TET O6 99 1.350 2.756 -0.660 - 3TET C54 100 1.361 2.618 -0.695 - 3TET C55 101 1.361 2.711 -0.413 - 3TET C56 102 1.342 2.752 -0.280 - 3TET C57 103 1.313 3.114 -0.333 - 3TET C58 104 1.428 3.176 -0.273 - 3TET C59 105 1.443 3.314 -0.266 - 3TET C60 106 1.343 3.396 -0.316 - 3TET C61 107 1.234 3.341 -0.386 - 3TET C62 108 1.221 3.201 -0.401 - 3TET C63 109 1.132 3.421 -0.456 - 3TET N3 110 1.196 3.472 -0.579 - 3TET C64 111 1.081 3.552 -0.381 - 3TET C65 112 1.431 2.880 -0.044 - 3TET C66 113 1.456 2.913 0.092 - 3TET H39 114 1.190 3.124 0.128 - 3TET H40 115 1.156 3.063 -0.100 - 3TET H41 116 1.308 3.012 -0.573 - 3TET H42 117 1.458 2.577 -0.665 - 3TET H43 118 1.345 2.601 -0.801 - 3TET H44 119 1.279 2.566 -0.644 - 3TET H45 120 1.379 2.606 -0.430 - 3TET H46 121 1.356 2.681 -0.198 - 3TET H47 122 1.495 3.107 -0.225 - 3TET H48 123 1.534 3.348 -0.215 - 3TET H49 124 1.360 3.503 -0.315 - 3TET H50 125 1.134 3.160 -0.450 - 3TET H51 126 1.043 3.362 -0.480 - 3TET H52 127 1.263 3.549 -0.575 - 3TET H53 128 1.038 3.512 -0.289 - 3TET H54 129 1.005 3.605 -0.441 - 3TET H55 130 1.168 3.615 -0.366 - 3TET H56 131 1.506 2.813 -0.085 - 3TET H57 132 1.541 2.867 0.141 - 4TET C67 133 1.179 3.408 -0.704 - 4TET O7 134 1.093 3.322 -0.719 - 4TET C68 135 1.261 3.443 -0.822 - 4TET C69 136 1.220 3.427 -0.962 - 4TET C70 137 1.302 3.465 -1.070 - 4TET C71 138 1.440 3.489 -1.043 - 4TET C72 139 1.529 3.529 -1.155 - 4TET C73 140 1.634 3.635 -1.151 - 4TET C74 141 1.707 3.652 -1.265 - 4TET C75 142 1.698 3.574 -1.383 - 4TET O8 143 1.787 3.591 -1.488 - 4TET C76 144 1.853 3.718 -1.517 - 4TET C77 145 1.600 3.474 -1.387 - 4TET C78 146 1.521 3.453 -1.276 - 4TET C79 147 1.667 3.731 -1.041 - 4TET C80 148 1.797 3.742 -0.987 - 4TET C81 149 1.824 3.814 -0.866 - 4TET C82 150 1.722 3.890 -0.813 - 4TET C83 151 1.590 3.885 -0.864 - 4TET C84 152 1.569 3.800 -0.972 - 4TET C85 153 1.478 3.959 -0.802 - 4TET N4 154 1.397 3.849 -0.738 - 4TET C86 155 1.392 4.036 -0.910 - 4TET C87 156 1.482 3.500 -0.911 - 4TET C88 157 1.393 3.481 -0.805 - 4TET H58 158 1.116 3.398 -0.975 - 4TET H59 159 1.258 3.469 -1.169 - 4TET H60 160 1.785 3.727 -1.266 - 4TET H61 161 1.876 3.723 -1.624 - 4TET H62 162 1.951 3.715 -1.469 - 4TET H63 163 1.796 3.807 -1.493 - 4TET H64 164 1.599 3.414 -1.478 - 4TET H65 165 1.445 3.376 -1.290 - 4TET H66 166 1.875 3.685 -1.037 - 4TET H67 167 1.921 3.807 -0.817 - 4TET H68 168 1.737 3.939 -0.717 - 4TET H69 169 1.467 3.786 -1.004 - 4TET H70 170 1.523 4.035 -0.737 - 4TET H71 171 1.384 3.765 -0.793 - 4TET H72 172 1.451 4.119 -0.951 - 4TET H73 173 1.300 4.074 -0.866 - 4TET H74 174 1.364 3.972 -0.994 - 4TET H75 175 1.587 3.513 -0.890 - 4TET H76 176 1.441 3.475 -0.707 - 5CAP C89 177 1.918 2.398 0.610 - 5CAP O9 178 1.779 2.398 0.622 - 5CAP H77 179 1.945 2.369 0.507 - 5CAP H78 180 1.970 2.340 0.687 - 5CAP H79 181 1.954 2.502 0.609 - 6CAP C90 182 1.356 3.835 -0.306 - 6CAP C91 183 1.485 3.876 -0.381 - 6CAP C92 184 1.585 3.757 -0.371 - 6CAP C93 185 1.549 4.002 -0.325 - 6CAP O10 186 1.464 3.908 -0.522 - 6CAP C94 187 1.409 3.812 -0.604 - 6CAP O11 188 1.356 3.704 -0.569 - 6CAP H80 189 1.320 3.735 -0.333 - 6CAP H81 190 1.277 3.908 -0.321 - 6CAP H82 191 1.378 3.832 -0.198 - 6CAP H83 192 1.613 3.748 -0.266 - 6CAP H84 193 1.679 3.774 -0.425 - 6CAP H85 194 1.546 3.664 -0.413 - 6CAP H86 195 1.542 4.009 -0.216 - 6CAP H87 196 1.651 4.029 -0.354 - 6CAP H88 197 1.491 4.086 -0.366 - 4.32794 4.32794 4.32794 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52000.0 - 197 - 1TET C1 1 0.688 3.164 -0.015 - 1TET O1 2 0.706 3.281 0.016 - 1TET C2 3 0.701 3.059 0.095 - 1TET C3 4 0.675 2.925 0.060 - 1TET C4 5 0.694 2.824 0.153 - 1TET C5 6 0.747 2.854 0.281 - 1TET C6 7 0.754 2.743 0.380 - 1TET C7 8 0.884 2.698 0.433 - 1TET C8 9 0.881 2.598 0.534 - 1TET C9 10 0.762 2.538 0.578 - 1TET O2 11 0.771 2.452 0.681 - 1TET C10 12 0.659 2.430 0.777 - 1TET C11 13 0.641 2.581 0.520 - 1TET C12 14 0.636 2.680 0.420 - 1TET C13 15 1.008 2.780 0.406 - 1TET C14 16 1.071 2.851 0.512 - 1TET C15 17 1.175 2.940 0.491 - 1TET C16 18 1.220 2.957 0.360 - 1TET C17 19 1.167 2.881 0.252 - 1TET C18 20 1.053 2.800 0.277 - 1TET C19 21 1.209 2.897 0.112 - 1TET N1 22 1.357 2.890 0.101 - 1TET C20 23 1.149 3.027 0.066 - 1TET C21 24 0.779 2.983 0.309 - 1TET C22 25 0.752 3.089 0.222 - 1TET H1 26 0.628 2.906 -0.035 - 1TET H2 27 0.658 2.727 0.118 - 1TET H3 28 0.979 2.577 0.574 - 1TET H4 29 0.636 2.526 0.824 - 1TET H5 30 0.690 2.358 0.853 - 1TET H6 31 0.574 2.386 0.725 - 1TET H7 32 0.542 2.542 0.546 - 1TET H8 33 0.537 2.705 0.384 - 1TET H9 34 1.044 2.845 0.617 - 1TET H10 35 1.228 2.986 0.574 - 1TET H11 36 1.306 3.021 0.348 - 1TET H12 37 1.012 2.739 0.198 - 1TET H13 38 1.179 2.810 0.052 - 1TET H14 39 1.411 2.874 0.187 - 1TET H15 40 1.151 3.019 -0.043 - 1TET H16 41 1.212 3.113 0.091 - 1TET H17 42 1.046 3.039 0.100 - 1TET H18 43 0.821 3.006 0.407 - 1TET H19 44 0.775 3.190 0.252 - 2TET C23 45 1.425 2.886 -0.018 - 2TET O3 46 1.359 2.880 -0.119 - 2TET C24 47 1.577 2.899 -0.026 - 2TET C25 48 1.659 2.882 0.087 - 2TET C26 49 1.792 2.922 0.090 - 2TET C27 50 1.852 2.964 -0.027 - 2TET C28 51 1.995 3.005 -0.026 - 2TET C29 52 2.088 2.973 -0.125 - 2TET C30 53 2.224 3.007 -0.116 - 2TET C31 54 2.276 3.063 0.000 - 2TET O4 55 2.416 3.071 0.005 - 2TET C32 56 2.481 3.111 0.124 - 2TET C33 57 2.182 3.094 0.102 - 2TET C34 58 2.048 3.071 0.084 - 2TET C35 59 2.057 2.896 -0.246 - 2TET C36 60 2.100 2.937 -0.373 - 2TET C37 61 2.083 2.852 -0.489 - 2TET C38 62 2.035 2.717 -0.466 - 2TET C39 63 1.990 2.675 -0.342 - 2TET C40 64 2.004 2.764 -0.233 - 2TET C41 65 1.941 2.536 -0.331 - 2TET N2 66 1.802 2.534 -0.289 - 2TET C42 67 2.025 2.451 -0.231 - 2TET C43 68 1.774 2.968 -0.143 - 2TET C44 69 1.640 2.938 -0.144 - 2TET H20 70 1.618 2.842 0.179 - 2TET H21 71 1.842 2.901 0.184 - 2TET H22 72 2.298 2.978 -0.190 - 2TET H23 73 2.445 3.043 0.202 - 2TET H24 74 2.449 3.212 0.155 - 2TET H25 75 2.589 3.105 0.107 - 2TET H26 76 2.214 3.140 0.196 - 2TET H27 77 1.977 3.100 0.160 - 2TET H28 78 2.152 3.031 -0.380 - 2TET H29 79 2.121 2.885 -0.585 - 2TET H30 80 2.032 2.656 -0.555 - 2TET H31 81 1.968 2.725 -0.138 - 2TET H32 82 1.955 2.485 -0.427 - 2TET H33 83 1.760 2.622 -0.258 - 2TET H34 84 1.984 2.353 -0.207 - 2TET H35 85 2.040 2.508 -0.139 - 2TET H36 86 2.122 2.443 -0.279 - 2TET H37 87 1.825 2.993 -0.235 - 2TET H38 88 1.579 2.964 -0.230 - 3TET C45 89 1.716 2.418 -0.300 - 3TET O5 90 1.760 2.310 -0.340 - 3TET C46 91 1.572 2.421 -0.253 - 3TET C47 92 1.510 2.542 -0.225 - 3TET C48 93 1.384 2.549 -0.171 - 3TET C49 94 1.309 2.432 -0.144 - 3TET C50 95 1.172 2.437 -0.089 - 3TET C51 96 1.078 2.536 -0.128 - 3TET C52 97 0.956 2.544 -0.057 - 3TET C53 98 0.924 2.468 0.053 - 3TET O6 99 0.804 2.490 0.122 - 3TET C54 100 0.758 2.390 0.220 - 3TET C55 101 1.014 2.367 0.084 - 3TET C56 102 1.142 2.354 0.016 - 3TET C57 103 1.089 2.618 -0.257 - 3TET C58 104 1.125 2.558 -0.381 - 3TET C59 105 1.134 2.632 -0.491 - 3TET C60 106 1.099 2.767 -0.493 - 3TET C61 107 1.072 2.838 -0.375 - 3TET C62 108 1.061 2.760 -0.257 - 3TET C63 109 1.059 2.990 -0.370 - 3TET N3 110 1.182 3.057 -0.312 - 3TET C64 111 0.935 3.035 -0.295 - 3TET C65 112 1.373 2.307 -0.166 - 3TET C66 113 1.503 2.301 -0.223 - 3TET H39 114 1.568 2.627 -0.258 - 3TET H40 115 1.333 2.644 -0.153 - 3TET H41 116 0.883 2.619 -0.087 - 3TET H42 117 0.832 2.377 0.300 - 3TET H43 118 0.751 2.293 0.168 - 3TET H44 119 0.661 2.425 0.252 - 3TET H45 120 0.986 2.296 0.162 - 3TET H46 121 1.212 2.279 0.052 - 3TET H47 122 1.148 2.452 -0.386 - 3TET H48 123 1.149 2.587 -0.589 - 3TET H49 124 1.096 2.827 -0.583 - 3TET H50 125 1.029 2.794 -0.160 - 3TET H51 126 1.049 3.020 -0.475 - 3TET H52 127 1.220 3.012 -0.229 - 3TET H53 128 0.948 3.003 -0.191 - 3TET H54 129 0.843 2.993 -0.340 - 3TET H55 130 0.923 3.143 -0.297 - 3TET H56 131 1.325 2.210 -0.157 - 3TET H57 132 1.548 2.205 -0.249 - 4TET C67 133 1.255 3.160 -0.364 - 4TET O7 134 1.209 3.216 -0.470 - 4TET C68 135 1.373 3.217 -0.300 - 4TET C69 136 1.467 3.293 -0.372 - 4TET C70 137 1.564 3.371 -0.305 - 4TET C71 138 1.582 3.352 -0.170 - 4TET C72 139 1.700 3.410 -0.101 - 4TET C73 140 1.760 3.542 -0.120 - 4TET C74 141 1.875 3.579 -0.045 - 4TET C75 142 1.938 3.489 0.041 - 4TET O8 143 2.043 3.522 0.117 - 4TET C76 144 2.092 3.657 0.123 - 4TET C77 145 1.874 3.366 0.062 - 4TET C78 146 1.757 3.330 -0.004 - 4TET C79 147 1.709 3.648 -0.221 - 4TET C80 148 1.568 3.665 -0.226 - 4TET C81 149 1.507 3.738 -0.325 - 4TET C82 150 1.588 3.800 -0.419 - 4TET C83 151 1.728 3.782 -0.425 - 4TET C84 152 1.785 3.709 -0.321 - 4TET C85 153 1.814 3.852 -0.524 - 4TET N4 154 1.917 3.755 -0.578 - 4TET C86 155 1.877 3.968 -0.452 - 4TET C87 156 1.494 3.268 -0.107 - 4TET C88 157 1.392 3.211 -0.164 - 4TET H58 158 1.464 3.298 -0.481 - 4TET H59 159 1.621 3.430 -0.376 - 4TET H60 160 1.917 3.677 -0.062 - 4TET H61 161 2.174 3.660 0.196 - 4TET H62 162 2.015 3.730 0.148 - 4TET H63 163 2.130 3.689 0.026 - 4TET H64 164 1.912 3.299 0.139 - 4TET H65 165 1.727 3.228 0.023 - 4TET H66 166 1.507 3.624 -0.147 - 4TET H67 167 1.399 3.751 -0.324 - 4TET H68 168 1.544 3.869 -0.491 - 4TET H69 169 1.894 3.708 -0.318 - 4TET H70 170 1.749 3.886 -0.605 - 4TET H71 171 1.918 3.659 -0.541 - 4TET H72 172 1.803 4.027 -0.398 - 4TET H73 173 1.925 4.037 -0.522 - 4TET H74 174 1.945 3.924 -0.378 - 4TET H75 175 1.501 3.255 0.001 - 4TET H76 176 1.326 3.156 -0.097 - 5CAP C89 177 0.631 3.234 -0.230 - 5CAP O9 178 0.645 3.126 -0.139 - 5CAP H77 179 0.723 3.293 -0.242 - 5CAP H78 180 0.550 3.302 -0.201 - 5CAP H79 181 0.615 3.201 -0.333 - 6CAP C90 182 2.021 3.640 -0.969 - 6CAP C91 183 2.122 3.639 -0.849 - 6CAP C92 184 2.231 3.746 -0.867 - 6CAP C93 185 2.188 3.498 -0.839 - 6CAP O10 186 2.054 3.656 -0.720 - 6CAP C94 187 1.971 3.763 -0.698 - 6CAP O11 188 1.973 3.874 -0.755 - 6CAP H80 189 1.975 3.738 -0.977 - 6CAP H81 190 1.953 3.554 -0.964 - 6CAP H82 191 2.077 3.625 -1.061 - 6CAP H83 192 2.200 3.851 -0.873 - 6CAP H84 193 2.296 3.729 -0.954 - 6CAP H85 194 2.296 3.742 -0.779 - 6CAP H86 195 2.262 3.500 -0.758 - 6CAP H87 196 2.112 3.423 -0.816 - 6CAP H88 197 2.240 3.468 -0.931 - 4.34739 4.34739 4.34739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58000.0 - 197 - 1TET C1 1 0.937 3.103 0.464 - 1TET O1 2 0.826 3.091 0.413 - 1TET C2 3 0.969 2.993 0.561 - 1TET C3 4 1.082 2.994 0.642 - 1TET C4 5 1.119 2.890 0.726 - 1TET C5 6 1.044 2.771 0.729 - 1TET C6 7 1.080 2.656 0.812 - 1TET C7 8 1.208 2.590 0.814 - 1TET C8 9 1.222 2.482 0.904 - 1TET C9 10 1.123 2.432 0.981 - 1TET O2 11 1.142 2.319 1.053 - 1TET C10 12 1.142 2.336 1.199 - 1TET C11 13 0.999 2.493 0.978 - 1TET C12 14 0.978 2.606 0.896 - 1TET C13 15 1.323 2.637 0.740 - 1TET C14 16 1.441 2.657 0.806 - 1TET C15 17 1.552 2.706 0.736 - 1TET C16 18 1.544 2.736 0.602 - 1TET C17 19 1.430 2.704 0.528 - 1TET C18 20 1.316 2.669 0.601 - 1TET C19 21 1.425 2.734 0.374 - 1TET N1 22 1.516 2.651 0.297 - 1TET C20 23 1.454 2.877 0.345 - 1TET C21 24 0.928 2.766 0.649 - 1TET C22 25 0.886 2.876 0.570 - 1TET H1 26 1.151 3.078 0.632 - 1TET H2 27 1.208 2.902 0.786 - 1TET H3 28 1.322 2.443 0.907 - 1TET H4 29 1.043 2.327 1.243 - 1TET H5 30 1.176 2.439 1.214 - 1TET H6 31 1.213 2.264 1.241 - 1TET H7 32 0.920 2.456 1.043 - 1TET H8 33 0.884 2.661 0.899 - 1TET H9 34 1.450 2.642 0.913 - 1TET H10 35 1.650 2.726 0.779 - 1TET H11 36 1.631 2.772 0.549 - 1TET H12 37 1.221 2.662 0.550 - 1TET H13 38 1.326 2.715 0.332 - 1TET H14 39 1.596 2.698 0.254 - 1TET H15 40 1.562 2.900 0.349 - 1TET H16 41 1.401 2.955 0.400 - 1TET H17 42 1.425 2.897 0.242 - 1TET H18 43 0.871 2.674 0.643 - 1TET H19 44 0.794 2.872 0.512 - 2TET C23 45 1.468 2.547 0.220 - 2TET O3 46 1.346 2.515 0.210 - 2TET C24 47 1.567 2.475 0.128 - 2TET C25 48 1.533 2.430 -0.000 - 2TET C26 49 1.631 2.361 -0.079 - 2TET C27 50 1.749 2.330 -0.028 - 2TET C28 51 1.845 2.242 -0.101 - 2TET C29 52 1.982 2.262 -0.107 - 2TET C30 53 2.061 2.168 -0.182 - 2TET C31 54 2.001 2.073 -0.262 - 2TET O4 55 2.088 2.005 -0.350 - 2TET C32 56 2.030 1.934 -0.462 - 2TET C33 57 1.863 2.053 -0.250 - 2TET C34 58 1.795 2.137 -0.174 - 2TET C35 59 2.052 2.377 -0.050 - 2TET C36 60 2.167 2.366 0.029 - 2TET C37 61 2.220 2.482 0.084 - 2TET C38 62 2.164 2.607 0.061 - 2TET C39 63 2.053 2.622 -0.024 - 2TET C40 64 1.996 2.506 -0.075 - 2TET C41 65 1.988 2.757 -0.048 - 2TET N2 66 1.855 2.759 -0.114 - 2TET C42 67 2.081 2.834 -0.141 - 2TET C43 68 1.779 2.368 0.104 - 2TET C44 69 1.692 2.448 0.181 - 2TET H20 70 1.440 2.468 -0.040 - 2TET H21 71 1.608 2.347 -0.184 - 2TET H22 72 2.168 2.183 -0.187 - 2TET H23 73 2.110 1.884 -0.516 - 2TET H24 74 1.969 2.003 -0.521 - 2TET H25 75 1.961 1.854 -0.431 - 2TET H26 76 1.804 1.977 -0.300 - 2TET H27 77 1.690 2.113 -0.158 - 2TET H28 78 2.194 2.267 0.062 - 2TET H29 79 2.299 2.474 0.156 - 2TET H30 80 2.200 2.697 0.110 - 2TET H31 81 1.905 2.514 -0.134 - 2TET H32 82 1.982 2.811 0.047 - 2TET H33 83 1.849 2.743 -0.216 - 2TET H34 84 2.181 2.852 -0.100 - 2TET H35 85 2.032 2.927 -0.171 - 2TET H36 86 2.085 2.775 -0.233 - 2TET H37 87 1.876 2.344 0.147 - 2TET H38 88 1.726 2.479 0.279 - 3TET C45 89 1.736 2.734 -0.050 - 3TET O5 90 1.731 2.745 0.073 - 3TET C46 91 1.607 2.727 -0.127 - 3TET C47 92 1.608 2.724 -0.267 - 3TET C48 93 1.485 2.727 -0.337 - 3TET C49 94 1.367 2.737 -0.268 - 3TET C50 95 1.237 2.734 -0.336 - 3TET C51 96 1.198 2.826 -0.434 - 3TET C52 97 1.070 2.811 -0.486 - 3TET C53 98 0.979 2.717 -0.453 - 3TET O6 99 0.860 2.712 -0.525 - 3TET C54 100 0.789 2.590 -0.539 - 3TET C55 101 1.019 2.621 -0.355 - 3TET C56 102 1.146 2.634 -0.294 - 3TET C57 103 1.279 2.937 -0.493 - 3TET C58 104 1.270 2.970 -0.630 - 3TET C59 105 1.344 3.068 -0.687 - 3TET C60 106 1.431 3.150 -0.612 - 3TET C61 107 1.444 3.117 -0.474 - 3TET C62 108 1.368 3.014 -0.420 - 3TET C63 109 1.542 3.200 -0.391 - 3TET N3 110 1.517 3.343 -0.401 - 3TET C64 111 1.680 3.182 -0.441 - 3TET C65 112 1.365 2.727 -0.126 - 3TET C66 113 1.489 2.739 -0.058 - 3TET H39 114 1.702 2.719 -0.321 - 3TET H40 115 1.485 2.723 -0.445 - 3TET H41 116 1.035 2.885 -0.557 - 3TET H42 117 0.831 2.535 -0.624 - 3TET H43 118 0.685 2.618 -0.554 - 3TET H44 119 0.795 2.521 -0.454 - 3TET H45 120 0.958 2.537 -0.325 - 3TET H46 121 1.176 2.561 -0.220 - 3TET H47 122 1.199 2.916 -0.692 - 3TET H48 123 1.320 3.093 -0.790 - 3TET H49 124 1.492 3.229 -0.657 - 3TET H50 125 1.377 2.993 -0.313 - 3TET H51 126 1.528 3.165 -0.288 - 3TET H52 127 1.535 3.389 -0.491 - 3TET H53 128 1.713 3.080 -0.424 - 3TET H54 129 1.748 3.242 -0.380 - 3TET H55 130 1.694 3.216 -0.543 - 3TET H56 131 1.277 2.737 -0.065 - 3TET H57 132 1.484 2.765 0.048 - 4TET C67 133 1.469 3.427 -0.297 - 4TET O7 134 1.448 3.369 -0.192 - 4TET C68 135 1.415 3.566 -0.323 - 4TET C69 136 1.413 3.663 -0.221 - 4TET C70 137 1.361 3.793 -0.240 - 4TET C71 138 1.321 3.833 -0.373 - 4TET C72 139 1.267 3.967 -0.384 - 4TET C73 140 1.300 4.057 -0.492 - 4TET C74 141 1.241 4.186 -0.494 - 4TET C75 142 1.149 4.230 -0.397 - 4TET O8 143 1.093 4.350 -0.411 - 4TET C76 144 0.983 4.398 -0.334 - 4TET C77 145 1.128 4.148 -0.289 - 4TET C78 146 1.179 4.018 -0.284 - 4TET C79 147 1.379 4.018 -0.612 - 4TET C80 148 1.327 4.036 -0.744 - 4TET C81 149 1.402 3.986 -0.851 - 4TET C82 150 1.530 3.924 -0.832 - 4TET C83 151 1.576 3.908 -0.706 - 4TET C84 152 1.504 3.954 -0.594 - 4TET C85 153 1.712 3.839 -0.684 - 4TET N4 154 1.679 3.712 -0.611 - 4TET C86 155 1.806 3.915 -0.600 - 4TET C87 156 1.322 3.736 -0.478 - 4TET C88 157 1.381 3.610 -0.450 - 4TET H58 158 1.447 3.633 -0.123 - 4TET H59 159 1.345 3.863 -0.159 - 4TET H60 160 1.263 4.249 -0.580 - 4TET H61 161 0.948 4.500 -0.354 - 4TET H62 162 1.011 4.407 -0.228 - 4TET H63 163 0.898 4.329 -0.332 - 4TET H64 164 1.053 4.173 -0.215 - 4TET H65 165 1.146 3.965 -0.195 - 4TET H66 166 1.234 4.090 -0.762 - 4TET H67 167 1.367 4.004 -0.951 - 4TET H68 168 1.585 3.887 -0.918 - 4TET H69 169 1.538 3.942 -0.493 - 4TET H70 170 1.763 3.819 -0.778 - 4TET H71 171 1.591 3.711 -0.561 - 4TET H72 172 1.764 3.938 -0.503 - 4TET H73 173 1.835 4.008 -0.649 - 4TET H74 174 1.894 3.851 -0.588 - 4TET H75 175 1.304 3.751 -0.584 - 4TET H76 176 1.379 3.537 -0.531 - 5CAP C89 177 0.986 3.309 0.352 - 5CAP O9 178 1.030 3.205 0.435 - 5CAP H77 179 1.052 3.394 0.368 - 5CAP H78 180 0.888 3.344 0.385 - 5CAP H79 181 0.991 3.285 0.246 - 6CAP C90 182 1.893 3.489 -0.966 - 6CAP C91 183 1.770 3.468 -0.875 - 6CAP C92 184 1.779 3.326 -0.819 - 6CAP C93 185 1.646 3.483 -0.962 - 6CAP O10 186 1.785 3.571 -0.777 - 6CAP C94 187 1.699 3.590 -0.673 - 6CAP O11 188 1.635 3.506 -0.612 - 6CAP H80 189 1.892 3.589 -1.010 - 6CAP H81 190 1.884 3.420 -1.050 - 6CAP H82 191 1.989 3.462 -0.921 - 6CAP H83 192 1.838 3.325 -0.728 - 6CAP H84 193 1.825 3.258 -0.891 - 6CAP H85 194 1.680 3.284 -0.798 - 6CAP H86 195 1.553 3.465 -0.907 - 6CAP H87 196 1.641 3.585 -1.000 - 6CAP H88 197 1.655 3.413 -1.046 - 4.34187 4.34187 4.34187 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66000.0 - 197 - 1TET C1 1 1.201 3.277 0.143 - 1TET O1 2 1.239 3.276 0.027 - 1TET C2 3 1.313 3.274 0.248 - 1TET C3 4 1.448 3.261 0.210 - 1TET C4 5 1.549 3.244 0.303 - 1TET C5 6 1.518 3.232 0.441 - 1TET C6 7 1.624 3.213 0.546 - 1TET C7 8 1.728 3.112 0.538 - 1TET C8 9 1.806 3.091 0.657 - 1TET C9 10 1.797 3.179 0.769 - 1TET O2 11 1.877 3.169 0.882 - 1TET C10 12 1.883 3.042 0.930 - 1TET C11 13 1.704 3.286 0.762 - 1TET C12 14 1.617 3.298 0.657 - 1TET C13 15 1.759 3.027 0.423 - 1TET C14 16 1.891 3.017 0.384 - 1TET C15 17 1.917 2.942 0.268 - 1TET C16 18 1.816 2.874 0.194 - 1TET C17 19 1.682 2.877 0.239 - 1TET C18 20 1.659 2.950 0.359 - 1TET C19 21 1.562 2.822 0.156 - 1TET N1 22 1.592 2.683 0.132 - 1TET C20 23 1.561 2.910 0.030 - 1TET C21 24 1.384 3.260 0.478 - 1TET C22 25 1.284 3.276 0.382 - 1TET H1 26 1.469 3.260 0.103 - 1TET H2 27 1.649 3.229 0.266 - 1TET H3 28 1.878 3.010 0.652 - 1TET H4 29 1.785 2.993 0.915 - 1TET H5 30 1.900 3.038 1.038 - 1TET H6 31 1.965 2.985 0.888 - 1TET H7 32 1.704 3.349 0.850 - 1TET H8 33 1.538 3.372 0.652 - 1TET H9 34 1.974 3.056 0.442 - 1TET H10 35 2.023 2.927 0.247 - 1TET H11 36 1.844 2.807 0.114 - 1TET H12 37 1.556 2.958 0.391 - 1TET H13 38 1.469 2.825 0.213 - 1TET H14 39 1.664 2.663 0.061 - 1TET H15 40 1.547 3.012 0.067 - 1TET H16 41 1.476 2.891 -0.037 - 1TET H17 42 1.655 2.911 -0.026 - 1TET H18 43 1.359 3.262 0.583 - 1TET H19 44 1.183 3.298 0.414 - 2TET C23 45 1.539 2.576 0.201 - 2TET O3 46 1.482 2.608 0.305 - 2TET C24 47 1.586 2.436 0.184 - 2TET C25 48 1.613 2.354 0.295 - 2TET C26 49 1.650 2.218 0.282 - 2TET C27 50 1.664 2.159 0.157 - 2TET C28 51 1.705 2.021 0.146 - 2TET C29 52 1.802 1.961 0.066 - 2TET C30 53 1.816 1.822 0.054 - 2TET C31 54 1.727 1.737 0.125 - 2TET O4 55 1.728 1.598 0.105 - 2TET C32 56 1.852 1.534 0.139 - 2TET C33 57 1.630 1.797 0.205 - 2TET C34 58 1.620 1.935 0.217 - 2TET C35 59 1.893 2.045 -0.008 - 2TET C36 60 1.927 2.012 -0.142 - 2TET C37 61 2.019 2.090 -0.218 - 2TET C38 62 2.066 2.210 -0.161 - 2TET C39 63 2.023 2.258 -0.039 - 2TET C40 64 1.940 2.171 0.036 - 2TET C41 65 2.065 2.396 0.010 - 2TET N2 66 2.028 2.486 -0.100 - 2TET C42 67 2.216 2.407 0.038 - 2TET C43 68 1.641 2.242 0.047 - 2TET C44 69 1.594 2.373 0.060 - 2TET H20 70 1.619 2.391 0.397 - 2TET H21 71 1.670 2.168 0.376 - 2TET H22 72 1.896 1.785 -0.011 - 2TET H23 73 1.887 1.564 0.238 - 2TET H24 74 1.932 1.546 0.067 - 2TET H25 75 1.830 1.427 0.141 - 2TET H26 76 1.565 1.738 0.268 - 2TET H27 77 1.542 1.974 0.282 - 2TET H28 78 1.888 1.925 -0.191 - 2TET H29 79 2.061 2.072 -0.317 - 2TET H30 80 2.143 2.256 -0.222 - 2TET H31 81 1.912 2.206 0.134 - 2TET H32 82 2.013 2.417 0.103 - 2TET H33 83 2.055 2.455 -0.194 - 2TET H34 84 2.266 2.453 -0.046 - 2TET H35 85 2.256 2.308 0.057 - 2TET H36 86 2.238 2.462 0.131 - 2TET H37 87 1.647 2.204 -0.056 - 2TET H38 88 1.560 2.434 -0.024 - 3TET C45 89 1.910 2.559 -0.106 - 3TET O5 90 1.854 2.589 0.001 - 3TET C46 91 1.868 2.619 -0.242 - 3TET C47 92 1.967 2.656 -0.336 - 3TET C48 93 1.932 2.723 -0.455 - 3TET C49 94 1.803 2.773 -0.477 - 3TET C50 95 1.766 2.861 -0.589 - 3TET C51 96 1.670 2.964 -0.589 - 3TET C52 97 1.640 3.027 -0.709 - 3TET C53 98 1.701 2.994 -0.832 - 3TET O6 99 1.677 3.055 -0.951 - 3TET C54 100 1.560 3.141 -0.962 - 3TET C55 101 1.792 2.891 -0.830 - 3TET C56 102 1.827 2.826 -0.711 - 3TET C57 103 1.613 3.022 -0.464 - 3TET C58 104 1.694 3.076 -0.365 - 3TET C59 105 1.645 3.140 -0.251 - 3TET C60 106 1.504 3.148 -0.233 - 3TET C61 107 1.420 3.085 -0.329 - 3TET C62 108 1.478 3.023 -0.442 - 3TET C63 109 1.270 3.077 -0.305 - 3TET N3 110 1.218 3.204 -0.274 - 3TET C64 111 1.251 2.992 -0.178 - 3TET C65 112 1.703 2.736 -0.377 - 3TET C66 113 1.733 2.662 -0.266 - 3TET H39 114 2.070 2.626 -0.321 - 3TET H40 115 2.009 2.763 -0.522 - 3TET H41 116 1.572 3.112 -0.710 - 3TET H42 117 1.567 3.230 -0.899 - 3TET H43 118 1.466 3.095 -0.935 - 3TET H44 119 1.547 3.171 -1.067 - 3TET H45 120 1.827 2.849 -0.922 - 3TET H46 121 1.884 2.735 -0.717 - 3TET H47 122 1.802 3.077 -0.374 - 3TET H48 123 1.713 3.172 -0.173 - 3TET H49 124 1.454 3.191 -0.146 - 3TET H50 125 1.407 2.973 -0.507 - 3TET H51 126 1.217 3.020 -0.382 - 3TET H52 127 1.235 3.242 -0.181 - 3TET H53 128 1.294 3.029 -0.085 - 3TET H54 129 1.282 2.887 -0.192 - 3TET H55 130 1.145 2.973 -0.162 - 3TET H56 131 1.598 2.763 -0.380 - 3TET H57 132 1.656 2.646 -0.190 - 4TET C67 133 1.101 3.256 -0.322 - 4TET O7 134 1.040 3.196 -0.412 - 4TET C68 135 1.050 3.392 -0.278 - 4TET C69 136 1.136 3.488 -0.220 - 4TET C70 137 1.089 3.610 -0.166 - 4TET C71 138 0.955 3.645 -0.190 - 4TET C72 139 0.903 3.780 -0.146 - 4TET C73 140 0.836 3.867 -0.227 - 4TET C74 141 0.791 3.990 -0.176 - 4TET C75 142 0.824 4.033 -0.042 - 4TET O8 143 0.793 4.160 0.007 - 4TET C76 144 0.659 4.196 -0.019 - 4TET C77 145 0.894 3.945 0.037 - 4TET C78 146 0.943 3.824 -0.018 - 4TET C79 147 0.802 3.843 -0.365 - 4TET C80 148 0.671 3.842 -0.414 - 4TET C81 149 0.644 3.812 -0.547 - 4TET C82 150 0.755 3.782 -0.630 - 4TET C83 151 0.887 3.782 -0.581 - 4TET C84 152 0.906 3.822 -0.451 - 4TET C85 153 1.001 3.745 -0.671 - 4TET N4 154 1.088 3.646 -0.608 - 4TET C86 155 1.073 3.877 -0.705 - 4TET C87 156 0.873 3.561 -0.260 - 4TET C88 157 0.912 3.434 -0.304 - 4TET H58 158 1.240 3.459 -0.208 - 4TET H59 159 1.151 3.689 -0.124 - 4TET H60 160 0.721 4.052 -0.229 - 4TET H61 161 0.600 4.107 0.001 - 4TET H62 162 0.648 4.228 -0.122 - 4TET H63 163 0.622 4.274 0.048 - 4TET H64 164 0.914 3.962 0.142 - 4TET H65 165 1.003 3.760 0.044 - 4TET H66 166 0.587 3.863 -0.350 - 4TET H67 167 0.541 3.815 -0.580 - 4TET H68 168 0.732 3.751 -0.732 - 4TET H69 169 1.006 3.823 -0.408 - 4TET H70 170 0.971 3.697 -0.765 - 4TET H71 171 1.122 3.664 -0.514 - 4TET H72 172 0.999 3.948 -0.741 - 4TET H73 173 1.155 3.862 -0.775 - 4TET H74 174 1.116 3.923 -0.616 - 4TET H75 175 0.770 3.590 -0.275 - 4TET H76 176 0.842 3.362 -0.345 - 5CAP C89 177 0.965 3.307 0.093 - 5CAP O9 178 1.072 3.306 0.188 - 5CAP H77 179 0.930 3.204 0.078 - 5CAP H78 180 1.001 3.352 -0.002 - 5CAP H79 181 0.874 3.352 0.130 - 6CAP C90 182 1.436 3.516 -0.763 - 6CAP C91 183 1.360 3.425 -0.668 - 6CAP C92 184 1.454 3.385 -0.555 - 6CAP C93 185 1.304 3.298 -0.744 - 6CAP O10 186 1.258 3.496 -0.607 - 6CAP C94 187 1.166 3.557 -0.679 - 6CAP O11 188 1.135 3.539 -0.801 - 6CAP H80 189 1.454 3.609 -0.707 - 6CAP H81 190 1.381 3.542 -0.855 - 6CAP H82 191 1.531 3.468 -0.790 - 6CAP H83 192 1.485 3.468 -0.491 - 6CAP H84 193 1.542 3.332 -0.592 - 6CAP H85 194 1.397 3.318 -0.490 - 6CAP H86 195 1.372 3.213 -0.732 - 6CAP H87 196 1.213 3.270 -0.690 - 6CAP H88 197 1.275 3.323 -0.847 - 4.35123 4.35123 4.35123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70000.0 - 197 - 1TET C1 1 1.587 2.680 1.035 - 1TET O1 2 1.579 2.759 0.939 - 1TET C2 3 1.475 2.590 1.070 - 1TET C3 4 1.343 2.609 1.015 - 1TET C4 5 1.242 2.523 1.052 - 1TET C5 6 1.258 2.423 1.153 - 1TET C6 7 1.148 2.339 1.196 - 1TET C7 8 1.158 2.197 1.200 - 1TET C8 9 1.049 2.129 1.247 - 1TET C9 10 0.931 2.197 1.282 - 1TET O2 11 0.825 2.124 1.322 - 1TET C10 12 0.764 2.168 1.444 - 1TET C11 13 0.922 2.336 1.264 - 1TET C12 14 1.033 2.407 1.227 - 1TET C13 15 1.277 2.122 1.159 - 1TET C14 16 1.343 2.041 1.258 - 1TET C15 17 1.455 1.968 1.216 - 1TET C16 18 1.498 1.971 1.083 - 1TET C17 19 1.430 2.047 0.990 - 1TET C18 20 1.323 2.123 1.027 - 1TET C19 21 1.484 2.049 0.848 - 1TET N1 22 1.518 2.188 0.802 - 1TET C20 23 1.381 1.972 0.763 - 1TET C21 24 1.385 2.407 1.205 - 1TET C22 25 1.487 2.496 1.170 - 1TET H1 26 1.330 2.674 0.929 - 1TET H2 27 1.141 2.537 1.014 - 1TET H3 28 1.046 2.023 1.273 - 1TET H4 29 0.830 2.238 1.496 - 1TET H5 30 0.745 2.089 1.517 - 1TET H6 31 0.669 2.221 1.434 - 1TET H7 32 0.831 2.391 1.285 - 1TET H8 33 1.024 2.515 1.224 - 1TET H9 34 1.313 2.044 1.362 - 1TET H10 35 1.509 1.899 1.281 - 1TET H11 36 1.593 1.923 1.064 - 1TET H12 37 1.263 2.186 0.961 - 1TET H13 38 1.578 1.993 0.837 - 1TET H14 39 1.490 2.266 0.860 - 1TET H15 40 1.413 1.967 0.659 - 1TET H16 41 1.283 2.018 0.766 - 1TET H17 42 1.366 1.869 0.799 - 1TET H18 43 1.407 2.335 1.283 - 1TET H19 44 1.585 2.478 1.212 - 2TET C23 45 1.577 2.219 0.680 - 2TET O3 46 1.620 2.130 0.616 - 2TET C24 47 1.588 2.359 0.629 - 2TET C25 48 1.649 2.382 0.509 - 2TET C26 49 1.670 2.514 0.464 - 2TET C27 50 1.617 2.623 0.535 - 2TET C28 51 1.649 2.761 0.495 - 2TET C29 52 1.602 2.813 0.368 - 2TET C30 53 1.625 2.946 0.334 - 2TET C31 54 1.690 3.031 0.417 - 2TET O4 55 1.703 3.165 0.396 - 2TET C32 56 1.638 3.233 0.286 - 2TET C33 57 1.733 2.982 0.546 - 2TET C34 58 1.716 2.848 0.578 - 2TET C35 59 1.518 2.732 0.274 - 2TET C36 60 1.399 2.671 0.317 - 2TET C37 61 1.313 2.600 0.234 - 2TET C38 62 1.349 2.581 0.106 - 2TET C39 63 1.472 2.628 0.056 - 2TET C40 64 1.551 2.710 0.139 - 2TET C41 65 1.525 2.586 -0.086 - 2TET N2 66 1.442 2.672 -0.179 - 2TET C42 67 1.498 2.442 -0.132 - 2TET C43 68 1.546 2.595 0.656 - 2TET C44 69 1.541 2.464 0.703 - 2TET H20 70 1.685 2.305 0.443 - 2TET H21 71 1.734 2.539 0.380 - 2TET H22 72 1.587 2.985 0.239 - 2TET H23 73 1.680 3.206 0.189 - 2TET H24 74 1.652 3.340 0.298 - 2TET H25 75 1.529 3.217 0.282 - 2TET H26 76 1.784 3.048 0.614 - 2TET H27 77 1.754 2.813 0.674 - 2TET H28 78 1.375 2.682 0.421 - 2TET H29 79 1.215 2.575 0.273 - 2TET H30 80 1.273 2.547 0.035 - 2TET H31 81 1.645 2.754 0.108 - 2TET H32 82 1.633 2.597 -0.092 - 2TET H33 83 1.347 2.692 -0.149 - 2TET H34 84 1.517 2.379 -0.044 - 2TET H35 85 1.564 2.422 -0.218 - 2TET H36 86 1.392 2.428 -0.157 - 2TET H37 87 1.519 2.673 0.726 - 2TET H38 88 1.480 2.448 0.792 - 3TET C45 89 1.499 2.772 -0.250 - 3TET O5 90 1.620 2.790 -0.241 - 3TET C46 91 1.422 2.863 -0.333 - 3TET C47 92 1.473 2.988 -0.369 - 3TET C48 93 1.411 3.070 -0.466 - 3TET C49 94 1.285 3.030 -0.520 - 3TET C50 95 1.204 3.116 -0.604 - 3TET C51 96 1.230 3.142 -0.744 - 3TET C52 97 1.148 3.227 -0.815 - 3TET C53 98 1.050 3.293 -0.741 - 3TET O6 99 0.963 3.365 -0.817 - 3TET C54 100 0.855 3.438 -0.749 - 3TET C55 101 1.021 3.267 -0.606 - 3TET C56 102 1.101 3.179 -0.540 - 3TET C57 103 1.350 3.084 -0.813 - 3TET C58 104 1.381 2.950 -0.803 - 3TET C59 105 1.477 2.888 -0.878 - 3TET C60 106 1.553 2.962 -0.967 - 3TET C61 107 1.533 3.102 -0.975 - 3TET C62 108 1.421 3.158 -0.910 - 3TET C63 109 1.623 3.180 -1.070 - 3TET N3 110 1.658 3.308 -1.012 - 3TET C64 111 1.542 3.206 -1.192 - 3TET C65 112 1.227 2.913 -0.473 - 3TET C66 113 1.298 2.824 -0.391 - 3TET H39 114 1.559 3.035 -0.325 - 3TET H40 115 1.449 3.163 -0.507 - 3TET H41 116 1.155 3.244 -0.922 - 3TET H42 117 0.788 3.478 -0.826 - 3TET H43 118 0.888 3.527 -0.696 - 3TET H44 119 0.791 3.376 -0.684 - 3TET H45 120 0.955 3.329 -0.545 - 3TET H46 121 1.084 3.163 -0.435 - 3TET H47 122 1.326 2.884 -0.735 - 3TET H48 123 1.505 2.783 -0.874 - 3TET H49 124 1.637 2.918 -1.021 - 3TET H50 125 1.405 3.261 -0.942 - 3TET H51 126 1.709 3.116 -1.092 - 3TET H52 127 1.591 3.385 -1.013 - 3TET H53 128 1.602 3.252 -1.271 - 3TET H54 129 1.457 3.271 -1.170 - 3TET H55 130 1.499 3.113 -1.229 - 3TET H56 131 1.132 2.889 -0.518 - 3TET H57 132 1.245 2.733 -0.363 - 4TET C67 133 1.783 3.343 -0.971 - 4TET O7 134 1.876 3.262 -0.972 - 4TET C68 135 1.811 3.479 -0.918 - 4TET C69 136 1.944 3.527 -0.925 - 4TET C70 137 1.975 3.660 -0.894 - 4TET C71 138 1.878 3.746 -0.838 - 4TET C72 139 1.911 3.884 -0.812 - 4TET C73 140 1.841 4.000 -0.856 - 4TET C74 141 1.888 4.132 -0.825 - 4TET C75 142 2.002 4.152 -0.750 - 4TET O8 143 2.037 4.279 -0.722 - 4TET C76 144 2.171 4.310 -0.692 - 4TET C77 145 2.071 4.038 -0.701 - 4TET C78 146 2.030 3.911 -0.743 - 4TET C79 147 1.716 3.985 -0.928 - 4TET C80 148 1.600 4.041 -0.880 - 4TET C81 149 1.476 4.019 -0.942 - 4TET C82 150 1.475 3.946 -1.061 - 4TET C83 151 1.591 3.890 -1.115 - 4TET C84 152 1.708 3.907 -1.045 - 4TET C85 153 1.582 3.810 -1.244 - 4TET N4 154 1.569 3.670 -1.208 - 4TET C86 155 1.700 3.827 -1.342 - 4TET C87 156 1.750 3.687 -0.814 - 4TET C88 157 1.714 3.563 -0.856 - 4TET H58 158 2.024 3.468 -0.966 - 4TET H59 159 2.075 3.693 -0.919 - 4TET H60 160 1.818 4.212 -0.847 - 4TET H61 161 2.202 4.269 -0.596 - 4TET H62 162 2.190 4.417 -0.683 - 4TET H63 163 2.232 4.267 -0.772 - 4TET H64 164 2.153 4.051 -0.631 - 4TET H65 165 2.090 3.831 -0.700 - 4TET H66 166 1.605 4.105 -0.792 - 4TET H67 167 1.383 4.065 -0.911 - 4TET H68 168 1.377 3.926 -1.105 - 4TET H69 169 1.803 3.861 -1.068 - 4TET H70 170 1.494 3.838 -1.303 - 4TET H71 171 1.649 3.624 -1.164 - 4TET H72 172 1.717 3.930 -1.375 - 4TET H73 173 1.677 3.762 -1.427 - 4TET H74 174 1.792 3.786 -1.298 - 4TET H75 175 1.675 3.748 -0.766 - 4TET H76 176 1.612 3.529 -0.839 - 5CAP C89 177 1.825 2.722 1.079 - 5CAP O9 178 1.702 2.662 1.112 - 5CAP H77 179 1.907 2.672 1.130 - 5CAP H78 180 1.829 2.829 1.098 - 5CAP H79 181 1.854 2.710 0.974 - 6CAP C90 182 1.113 3.726 -1.231 - 6CAP C91 183 1.206 3.622 -1.166 - 6CAP C92 184 1.181 3.483 -1.221 - 6CAP C93 185 1.186 3.631 -1.013 - 6CAP O10 186 1.333 3.668 -1.211 - 6CAP C94 187 1.452 3.606 -1.170 - 6CAP O11 188 1.458 3.509 -1.104 - 6CAP H80 189 1.009 3.719 -1.194 - 6CAP H81 190 1.104 3.701 -1.337 - 6CAP H82 191 1.143 3.832 -1.227 - 6CAP H83 192 1.258 3.411 -1.192 - 6CAP H84 193 1.181 3.491 -1.330 - 6CAP H85 194 1.087 3.444 -1.181 - 6CAP H86 195 1.081 3.618 -0.986 - 6CAP H87 196 1.249 3.565 -0.954 - 6CAP H88 197 1.217 3.729 -0.974 - 4.35544 4.35544 4.35544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72000.0 - 197 - 1TET C1 1 0.996 3.448 0.893 - 1TET O1 2 1.056 3.502 0.985 - 1TET C2 3 1.026 3.306 0.846 - 1TET C3 4 0.971 3.249 0.735 - 1TET C4 5 0.992 3.119 0.694 - 1TET C5 6 1.070 3.043 0.777 - 1TET C6 7 1.087 2.900 0.750 - 1TET C7 8 1.157 2.847 0.631 - 1TET C8 9 1.165 2.711 0.621 - 1TET C9 10 1.108 2.621 0.720 - 1TET O2 11 1.119 2.488 0.691 - 1TET C10 12 1.083 2.389 0.794 - 1TET C11 13 1.036 2.679 0.830 - 1TET C12 14 1.032 2.815 0.844 - 1TET C13 15 1.224 2.930 0.522 - 1TET C14 16 1.293 3.043 0.551 - 1TET C15 17 1.339 3.125 0.448 - 1TET C16 18 1.321 3.086 0.315 - 1TET C17 19 1.246 2.969 0.283 - 1TET C18 20 1.194 2.894 0.387 - 1TET C19 21 1.226 2.923 0.141 - 1TET N1 22 1.364 2.886 0.108 - 1TET C20 23 1.169 3.040 0.051 - 1TET C21 24 1.131 3.094 0.891 - 1TET C22 25 1.107 3.226 0.931 - 1TET H1 26 0.917 3.299 0.655 - 1TET H2 27 0.940 3.080 0.607 - 1TET H3 28 1.203 2.662 0.533 - 1TET H4 29 1.138 2.408 0.887 - 1TET H5 30 1.101 2.288 0.757 - 1TET H6 31 0.976 2.387 0.817 - 1TET H7 32 0.987 2.615 0.903 - 1TET H8 33 0.977 2.861 0.926 - 1TET H9 34 1.314 3.074 0.652 - 1TET H10 35 1.397 3.209 0.482 - 1TET H11 36 1.371 3.143 0.238 - 1TET H12 37 1.138 2.803 0.366 - 1TET H13 38 1.157 2.838 0.139 - 1TET H14 39 1.422 2.869 0.191 - 1TET H15 40 1.247 3.114 0.026 - 1TET H16 41 1.087 3.086 0.106 - 1TET H17 42 1.120 3.000 -0.038 - 1TET H18 43 1.188 3.027 0.955 - 1TET H19 44 1.140 3.264 1.026 - 2TET C23 45 1.408 2.825 -0.008 - 2TET O3 46 1.329 2.818 -0.105 - 2TET C24 47 1.544 2.789 -0.036 - 2TET C25 48 1.575 2.708 -0.146 - 2TET C26 49 1.705 2.662 -0.160 - 2TET C27 50 1.806 2.707 -0.072 - 2TET C28 51 1.944 2.653 -0.094 - 2TET C29 52 2.050 2.744 -0.106 - 2TET C30 53 2.182 2.687 -0.106 - 2TET C31 54 2.207 2.551 -0.119 - 2TET O4 55 2.337 2.509 -0.144 - 2TET C32 56 2.377 2.379 -0.086 - 2TET C33 57 2.098 2.463 -0.114 - 2TET C34 58 1.967 2.515 -0.096 - 2TET C35 59 2.041 2.887 -0.129 - 2TET C36 60 2.098 2.979 -0.038 - 2TET C37 61 2.095 3.114 -0.069 - 2TET C38 62 2.041 3.158 -0.194 - 2TET C39 63 1.973 3.069 -0.272 - 2TET C40 64 1.972 2.936 -0.242 - 2TET C41 65 1.914 3.122 -0.400 - 2TET N2 66 1.819 3.029 -0.460 - 2TET C42 67 2.016 3.146 -0.513 - 2TET C43 68 1.776 2.792 0.031 - 2TET C44 69 1.650 2.827 0.055 - 2TET H20 70 1.507 2.666 -0.220 - 2TET H21 71 1.734 2.610 -0.251 - 2TET H22 72 2.272 2.748 -0.113 - 2TET H23 73 2.338 2.361 0.014 - 2TET H24 74 2.486 2.368 -0.087 - 2TET H25 75 2.337 2.303 -0.154 - 2TET H26 76 2.112 2.355 -0.111 - 2TET H27 77 1.887 2.441 -0.092 - 2TET H28 78 2.148 2.940 0.051 - 2TET H29 79 2.143 3.184 -0.001 - 2TET H30 80 2.047 3.266 -0.210 - 2TET H31 81 1.917 2.861 -0.300 - 2TET H32 82 1.853 3.210 -0.381 - 2TET H33 83 1.859 2.938 -0.480 - 2TET H34 84 2.062 3.051 -0.543 - 2TET H35 85 2.093 3.217 -0.483 - 2TET H36 86 1.968 3.185 -0.603 - 2TET H37 87 1.858 2.839 0.085 - 2TET H38 88 1.630 2.885 0.145 - 3TET C45 89 1.697 3.060 -0.522 - 3TET O5 90 1.674 3.185 -0.535 - 3TET C46 91 1.607 2.955 -0.581 - 3TET C47 92 1.619 2.821 -0.542 - 3TET C48 93 1.542 2.723 -0.595 - 3TET C49 94 1.431 2.756 -0.677 - 3TET C50 95 1.352 2.648 -0.742 - 3TET C51 96 1.211 2.659 -0.761 - 3TET C52 97 1.146 2.559 -0.832 - 3TET C53 98 1.214 2.450 -0.893 - 3TET O6 99 1.145 2.360 -0.970 - 3TET C54 100 1.145 2.224 -0.925 - 3TET C55 101 1.351 2.443 -0.879 - 3TET C56 102 1.426 2.537 -0.800 - 3TET C57 103 1.135 2.762 -0.702 - 3TET C58 104 1.059 2.842 -0.791 - 3TET C59 105 1.003 2.956 -0.742 - 3TET C60 106 1.017 2.992 -0.606 - 3TET C61 107 1.084 2.901 -0.519 - 3TET C62 108 1.150 2.788 -0.567 - 3TET C63 109 1.081 2.933 -0.370 - 3TET N3 110 1.200 2.999 -0.331 - 3TET C64 111 1.063 2.805 -0.288 - 3TET C65 112 1.408 2.890 -0.707 - 3TET C66 113 1.497 2.990 -0.665 - 3TET H39 114 1.697 2.790 -0.472 - 3TET H40 115 1.559 2.617 -0.578 - 3TET H41 116 1.039 2.557 -0.851 - 3TET H42 117 1.220 2.172 -0.984 - 3TET H43 118 1.045 2.181 -0.931 - 3TET H44 119 1.171 2.218 -0.819 - 3TET H45 120 1.410 2.375 -0.938 - 3TET H46 121 1.532 2.527 -0.781 - 3TET H47 122 1.053 2.831 -0.898 - 3TET H48 123 0.958 3.021 -0.817 - 3TET H49 124 0.972 3.083 -0.570 - 3TET H50 125 1.214 2.726 -0.506 - 3TET H51 126 0.994 2.998 -0.359 - 3TET H52 127 1.282 2.941 -0.309 - 3TET H53 128 1.157 2.750 -0.298 - 3TET H54 129 0.983 2.737 -0.318 - 3TET H55 130 1.053 2.843 -0.186 - 3TET H56 131 1.327 2.918 -0.774 - 3TET H57 132 1.471 3.094 -0.681 - 4TET C67 133 1.227 3.131 -0.301 - 4TET O7 134 1.132 3.206 -0.308 - 4TET C68 135 1.354 3.172 -0.238 - 4TET C69 136 1.463 3.084 -0.240 - 4TET C70 137 1.586 3.126 -0.183 - 4TET C71 138 1.593 3.246 -0.109 - 4TET C72 139 1.721 3.283 -0.035 - 4TET C73 140 1.771 3.417 -0.037 - 4TET C74 141 1.888 3.445 0.041 - 4TET C75 142 1.939 3.349 0.125 - 4TET O8 143 2.048 3.368 0.205 - 4TET C76 144 2.027 3.431 0.325 - 4TET C77 145 1.887 3.225 0.133 - 4TET C78 146 1.782 3.191 0.050 - 4TET C79 147 1.731 3.528 -0.128 - 4TET C80 148 1.712 3.660 -0.081 - 4TET C81 149 1.663 3.759 -0.163 - 4TET C82 150 1.649 3.736 -0.301 - 4TET C83 151 1.664 3.598 -0.350 - 4TET C84 152 1.698 3.502 -0.260 - 4TET C85 153 1.647 3.562 -0.496 - 4TET N4 154 1.546 3.460 -0.519 - 4TET C86 155 1.777 3.514 -0.563 - 4TET C87 156 1.482 3.334 -0.108 - 4TET C88 157 1.361 3.292 -0.169 - 4TET H58 158 1.475 2.989 -0.291 - 4TET H59 159 1.669 3.057 -0.198 - 4TET H60 160 1.939 3.541 0.043 - 4TET H61 161 1.926 3.419 0.365 - 4TET H62 162 2.040 3.539 0.321 - 4TET H63 163 2.102 3.396 0.397 - 4TET H64 164 1.940 3.157 0.198 - 4TET H65 165 1.743 3.090 0.038 - 4TET H66 166 1.721 3.685 0.024 - 4TET H67 167 1.651 3.859 -0.124 - 4TET H68 168 1.624 3.819 -0.365 - 4TET H69 169 1.713 3.403 -0.304 - 4TET H70 170 1.621 3.654 -0.549 - 4TET H71 171 1.569 3.362 -0.509 - 4TET H72 172 1.762 3.501 -0.669 - 4TET H73 173 1.814 3.419 -0.523 - 4TET H74 174 1.857 3.585 -0.542 - 4TET H75 175 1.478 3.432 -0.063 - 4TET H76 176 1.271 3.353 -0.170 - 5CAP C89 177 0.836 3.626 0.875 - 5CAP O9 178 0.899 3.505 0.821 - 5CAP H77 179 0.789 3.605 0.972 - 5CAP H78 180 0.757 3.653 0.804 - 5CAP H79 181 0.906 3.711 0.880 - 6CAP C90 182 1.253 3.445 -0.825 - 6CAP C91 183 1.242 3.374 -0.691 - 6CAP C92 184 1.216 3.223 -0.724 - 6CAP C93 185 1.131 3.436 -0.612 - 6CAP O10 186 1.368 3.376 -0.619 - 6CAP C94 187 1.429 3.482 -0.583 - 6CAP O11 188 1.392 3.600 -0.598 - 6CAP H80 189 1.333 3.399 -0.885 - 6CAP H81 190 1.275 3.551 -0.808 - 6CAP H82 191 1.164 3.428 -0.887 - 6CAP H83 192 1.291 3.192 -0.797 - 6CAP H84 193 1.116 3.214 -0.767 - 6CAP H85 194 1.219 3.170 -0.628 - 6CAP H86 195 1.138 3.544 -0.621 - 6CAP H87 196 1.034 3.410 -0.656 - 6CAP H88 197 1.127 3.407 -0.507 - 4.35826 4.35826 4.35826 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76000.0 - 197 - 1TET C1 1 0.761 2.587 0.737 - 1TET O1 2 0.652 2.613 0.688 - 1TET C2 3 0.826 2.467 0.686 - 1TET C3 4 0.782 2.387 0.581 - 1TET C4 5 0.853 2.267 0.546 - 1TET C5 6 0.969 2.226 0.614 - 1TET C6 7 1.053 2.114 0.568 - 1TET C7 8 1.192 2.126 0.549 - 1TET C8 9 1.265 2.012 0.502 - 1TET C9 10 1.207 1.885 0.498 - 1TET O2 11 1.299 1.789 0.469 - 1TET C10 12 1.242 1.657 0.484 - 1TET C11 13 1.069 1.876 0.514 - 1TET C12 14 0.991 1.986 0.540 - 1TET C13 15 1.260 2.254 0.538 - 1TET C14 16 1.380 2.275 0.601 - 1TET C15 17 1.443 2.405 0.605 - 1TET C16 18 1.376 2.508 0.530 - 1TET C17 19 1.261 2.482 0.464 - 1TET C18 20 1.204 2.359 0.469 - 1TET C19 21 1.193 2.597 0.383 - 1TET N1 22 1.288 2.703 0.341 - 1TET C20 23 1.087 2.662 0.473 - 1TET C21 24 1.006 2.300 0.725 - 1TET C22 25 0.940 2.420 0.757 - 1TET H1 26 0.698 2.419 0.520 - 1TET H2 27 0.819 2.201 0.467 - 1TET H3 28 1.367 2.022 0.466 - 1TET H4 29 1.321 1.582 0.469 - 1TET H5 30 1.169 1.641 0.405 - 1TET H6 31 1.197 1.640 0.582 - 1TET H7 32 1.011 1.785 0.505 - 1TET H8 33 0.883 1.982 0.537 - 1TET H9 34 1.423 2.189 0.653 - 1TET H10 35 1.534 2.416 0.663 - 1TET H11 36 1.409 2.611 0.528 - 1TET H12 37 1.111 2.347 0.414 - 1TET H13 38 1.138 2.563 0.295 - 1TET H14 39 1.303 2.780 0.407 - 1TET H15 40 1.011 2.586 0.497 - 1TET H16 41 1.037 2.742 0.421 - 1TET H17 42 1.127 2.700 0.568 - 1TET H18 43 1.100 2.282 0.775 - 1TET H19 44 0.984 2.483 0.834 - 2TET C23 45 1.355 2.705 0.220 - 2TET O3 46 1.339 2.607 0.146 - 2TET C24 47 1.445 2.807 0.189 - 2TET C25 48 1.476 2.839 0.057 - 2TET C26 49 1.579 2.933 0.029 - 2TET C27 50 1.634 3.009 0.132 - 2TET C28 51 1.742 3.115 0.099 - 2TET C29 52 1.743 3.246 0.152 - 2TET C30 53 1.845 3.328 0.108 - 2TET C31 54 1.941 3.293 0.014 - 2TET O4 55 2.038 3.388 -0.021 - 2TET C32 56 2.130 3.352 -0.129 - 2TET C33 57 1.938 3.166 -0.037 - 2TET C34 58 1.839 3.073 0.004 - 2TET C35 59 1.647 3.305 0.256 - 2TET C36 60 1.702 3.360 0.378 - 2TET C37 61 1.620 3.391 0.487 - 2TET C38 62 1.476 3.379 0.469 - 2TET C39 63 1.418 3.332 0.347 - 2TET C40 64 1.513 3.287 0.247 - 2TET C41 65 1.270 3.351 0.316 - 2TET N2 66 1.222 3.254 0.220 - 2TET C42 67 1.234 3.487 0.261 - 2TET C43 68 1.591 2.988 0.266 - 2TET C44 69 1.501 2.885 0.297 - 2TET H20 70 1.431 2.789 -0.028 - 2TET H21 71 1.603 2.953 -0.075 - 2TET H22 72 1.861 3.425 0.153 - 2TET H23 73 2.073 3.325 -0.219 - 2TET H24 74 2.196 3.270 -0.098 - 2TET H25 75 2.188 3.444 -0.147 - 2TET H26 76 2.009 3.123 -0.108 - 2TET H27 77 1.847 2.968 -0.020 - 2TET H28 78 1.808 3.369 0.393 - 2TET H29 79 1.667 3.426 0.577 - 2TET H30 80 1.412 3.420 0.548 - 2TET H31 81 1.483 3.241 0.153 - 2TET H32 82 1.217 3.339 0.411 - 2TET H33 83 1.196 3.294 0.129 - 2TET H34 84 1.125 3.498 0.256 - 2TET H35 85 1.273 3.504 0.160 - 2TET H36 86 1.282 3.556 0.332 - 2TET H37 87 1.626 3.055 0.342 - 2TET H38 88 1.479 2.874 0.403 - 3TET C45 89 1.202 3.123 0.228 - 3TET O5 90 1.224 3.068 0.333 - 3TET C46 91 1.153 3.055 0.104 - 3TET C47 92 1.159 3.116 -0.025 - 3TET C48 93 1.119 3.043 -0.143 - 3TET C49 94 1.073 2.910 -0.137 - 3TET C50 95 1.032 2.840 -0.260 - 3TET C51 96 1.100 2.845 -0.388 - 3TET C52 97 1.036 2.791 -0.501 - 3TET C53 98 0.910 2.736 -0.497 - 3TET O6 99 0.857 2.695 -0.618 - 3TET C54 100 0.728 2.633 -0.621 - 3TET C55 101 0.849 2.724 -0.373 - 3TET C56 102 0.909 2.778 -0.255 - 3TET C57 103 1.230 2.909 -0.397 - 3TET C58 104 1.334 2.872 -0.311 - 3TET C59 105 1.461 2.923 -0.329 - 3TET C60 106 1.483 3.012 -0.428 - 3TET C61 107 1.384 3.052 -0.515 - 3TET C62 108 1.258 2.996 -0.498 - 3TET C63 109 1.406 3.163 -0.618 - 3TET N3 110 1.546 3.194 -0.652 - 3TET C64 111 1.334 3.287 -0.575 - 3TET C65 112 1.071 2.850 -0.012 - 3TET C66 113 1.108 2.923 0.103 - 3TET H39 114 1.203 3.215 -0.030 - 3TET H40 115 1.131 3.094 -0.238 - 3TET H41 116 1.082 2.798 -0.599 - 3TET H42 117 0.705 2.605 -0.724 - 3TET H43 118 0.649 2.703 -0.594 - 3TET H44 119 0.731 2.546 -0.557 - 3TET H45 120 0.752 2.674 -0.371 - 3TET H46 121 0.850 2.790 -0.165 - 3TET H47 122 1.322 2.792 -0.239 - 3TET H48 123 1.531 2.876 -0.261 - 3TET H49 124 1.584 3.049 -0.442 - 3TET H50 125 1.179 3.034 -0.563 - 3TET H51 126 1.366 3.116 -0.709 - 3TET H52 127 1.584 3.273 -0.599 - 3TET H53 128 1.228 3.266 -0.588 - 3TET H54 129 1.354 3.376 -0.637 - 3TET H55 130 1.351 3.303 -0.469 - 3TET H56 131 1.040 2.747 0.003 - 3TET H57 132 1.107 2.874 0.200 - 4TET C67 133 1.626 3.134 -0.748 - 4TET O7 134 1.574 3.046 -0.817 - 4TET C68 135 1.767 3.179 -0.771 - 4TET C69 136 1.835 3.139 -0.884 - 4TET C70 137 1.959 3.187 -0.916 - 4TET C71 138 2.028 3.274 -0.834 - 4TET C72 139 2.167 3.314 -0.870 - 4TET C73 140 2.225 3.442 -0.841 - 4TET C74 141 2.357 3.474 -0.889 - 4TET C75 142 2.443 3.377 -0.945 - 4TET O8 143 2.574 3.410 -0.968 - 4TET C76 144 2.668 3.305 -0.988 - 4TET C77 145 2.387 3.249 -0.967 - 4TET C78 146 2.256 3.219 -0.926 - 4TET C79 147 2.154 3.556 -0.781 - 4TET C80 148 2.218 3.617 -0.664 - 4TET C81 149 2.159 3.732 -0.614 - 4TET C82 150 2.032 3.772 -0.650 - 4TET C83 151 1.957 3.704 -0.750 - 4TET C84 152 2.030 3.601 -0.824 - 4TET C85 153 1.819 3.744 -0.788 - 4TET N4 154 1.738 3.632 -0.755 - 4TET C86 155 1.812 3.771 -0.934 - 4TET C87 156 1.967 3.315 -0.715 - 4TET C88 157 1.838 3.266 -0.684 - 4TET H58 158 1.792 3.069 -0.955 - 4TET H59 159 2.002 3.159 -1.013 - 4TET H60 160 2.388 3.577 -0.880 - 4TET H61 161 2.660 3.270 -1.091 - 4TET H62 162 2.646 3.224 -0.917 - 4TET H63 163 2.772 3.331 -0.966 - 4TET H64 164 2.445 3.167 -1.008 - 4TET H65 165 2.216 3.120 -0.947 - 4TET H66 166 2.316 3.583 -0.632 - 4TET H67 167 2.208 3.789 -0.537 - 4TET H68 168 1.997 3.863 -0.601 - 4TET H69 169 1.988 3.548 -0.910 - 4TET H70 170 1.790 3.828 -0.724 - 4TET H71 171 1.779 3.539 -0.765 - 4TET H72 172 1.814 3.682 -0.999 - 4TET H73 173 1.894 3.833 -0.973 - 4TET H74 174 1.720 3.825 -0.956 - 4TET H75 175 2.002 3.380 -0.636 - 4TET H76 176 1.787 3.311 -0.599 - 5CAP C89 177 0.757 2.782 0.877 - 5CAP O9 178 0.828 2.666 0.825 - 5CAP H77 179 0.812 2.838 0.954 - 5CAP H78 180 0.663 2.756 0.926 - 5CAP H79 181 0.741 2.840 0.786 - 6CAP C90 182 1.471 3.655 -0.404 - 6CAP C91 183 1.487 3.762 -0.512 - 6CAP C92 184 1.481 3.899 -0.444 - 6CAP C93 185 1.361 3.753 -0.601 - 6CAP O10 186 1.611 3.752 -0.590 - 6CAP C94 187 1.645 3.634 -0.654 - 6CAP O11 188 1.604 3.524 -0.625 - 6CAP H80 189 1.412 3.569 -0.437 - 6CAP H81 190 1.424 3.698 -0.315 - 6CAP H82 191 1.567 3.622 -0.364 - 6CAP H83 192 1.377 3.926 -0.421 - 6CAP H84 193 1.520 3.980 -0.507 - 6CAP H85 194 1.540 3.889 -0.353 - 6CAP H86 195 1.354 3.657 -0.654 - 6CAP H87 196 1.271 3.768 -0.543 - 6CAP H88 197 1.376 3.832 -0.674 - 4.33384 4.33384 4.33384 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80000.0 - 197 - 1TET C1 1 1.399 1.761 0.703 - 1TET O1 2 1.385 1.683 0.612 - 1TET C2 3 1.373 1.900 0.693 - 1TET C3 4 1.421 1.992 0.784 - 1TET C4 5 1.380 2.127 0.771 - 1TET C5 6 1.300 2.172 0.668 - 1TET C6 7 1.252 2.315 0.664 - 1TET C7 8 1.342 2.421 0.643 - 1TET C8 9 1.287 2.547 0.634 - 1TET C9 10 1.158 2.581 0.640 - 1TET O2 11 1.125 2.714 0.648 - 1TET C10 12 0.987 2.746 0.663 - 1TET C11 13 1.065 2.478 0.661 - 1TET C12 14 1.116 2.346 0.677 - 1TET C13 15 1.483 2.402 0.624 - 1TET C14 16 1.525 2.306 0.537 - 1TET C15 17 1.659 2.270 0.532 - 1TET C16 18 1.752 2.339 0.609 - 1TET C17 19 1.718 2.443 0.695 - 1TET C18 20 1.576 2.476 0.700 - 1TET C19 21 1.819 2.518 0.771 - 1TET N1 22 1.851 2.645 0.702 - 1TET C20 23 1.945 2.439 0.797 - 1TET C21 24 1.256 2.080 0.571 - 1TET C22 25 1.295 1.946 0.585 - 1TET H1 26 1.485 1.968 0.869 - 1TET H2 27 1.416 2.208 0.835 - 1TET H3 28 1.360 2.627 0.623 - 1TET H4 29 0.944 2.696 0.750 - 1TET H5 30 0.936 2.722 0.569 - 1TET H6 31 0.974 2.854 0.678 - 1TET H7 32 0.960 2.496 0.680 - 1TET H8 33 1.044 2.268 0.698 - 1TET H9 34 1.462 2.241 0.476 - 1TET H10 35 1.693 2.183 0.476 - 1TET H11 36 1.848 2.287 0.616 - 1TET H12 37 1.543 2.558 0.764 - 1TET H13 38 1.775 2.542 0.868 - 1TET H14 39 1.875 2.638 0.603 - 1TET H15 40 1.916 2.344 0.840 - 1TET H16 41 2.014 2.500 0.856 - 1TET H17 42 2.007 2.426 0.707 - 1TET H18 43 1.179 2.114 0.502 - 1TET H19 44 1.266 1.871 0.513 - 2TET C23 45 1.815 2.769 0.750 - 2TET O3 46 1.771 2.782 0.862 - 2TET C24 47 1.828 2.884 0.654 - 2TET C25 48 1.852 2.871 0.515 - 2TET C26 49 1.863 2.992 0.434 - 2TET C27 50 1.872 3.117 0.499 - 2TET C28 51 1.907 3.238 0.423 - 2TET C29 52 1.831 3.280 0.311 - 2TET C30 53 1.875 3.396 0.249 - 2TET C31 54 1.992 3.467 0.285 - 2TET O4 55 2.021 3.576 0.199 - 2TET C32 56 2.159 3.616 0.201 - 2TET C33 57 2.064 3.420 0.397 - 2TET C34 58 2.017 3.312 0.463 - 2TET C35 59 1.715 3.208 0.252 - 2TET C36 60 1.612 3.155 0.331 - 2TET C37 61 1.518 3.077 0.264 - 2TET C38 62 1.520 3.058 0.122 - 2TET C39 63 1.616 3.118 0.046 - 2TET C40 64 1.716 3.192 0.113 - 2TET C41 65 1.611 3.110 -0.103 - 2TET N2 66 1.478 3.137 -0.152 - 2TET C42 67 1.642 2.973 -0.147 - 2TET C43 68 1.833 3.125 0.632 - 2TET C44 69 1.805 3.014 0.708 - 2TET H20 70 1.860 2.775 0.466 - 2TET H21 71 1.870 2.995 0.326 - 2TET H22 72 1.821 3.436 0.163 - 2TET H23 73 2.196 3.649 0.298 - 2TET H24 74 2.168 3.702 0.135 - 2TET H25 75 2.217 3.528 0.169 - 2TET H26 76 2.156 3.465 0.434 - 2TET H27 77 2.076 3.273 0.545 - 2TET H28 78 1.610 3.159 0.439 - 2TET H29 79 1.434 3.033 0.316 - 2TET H30 80 1.448 2.994 0.073 - 2TET H31 81 1.788 3.239 0.047 - 2TET H32 82 1.679 3.183 -0.147 - 2TET H33 83 1.437 3.060 -0.206 - 2TET H34 84 1.562 2.902 -0.124 - 2TET H35 85 1.733 2.934 -0.100 - 2TET H36 86 1.659 2.974 -0.254 - 2TET H37 87 1.822 3.228 0.664 - 2TET H38 88 1.768 3.037 0.808 - 3TET C45 89 1.412 3.261 -0.163 - 3TET O5 90 1.462 3.360 -0.109 - 3TET C46 91 1.282 3.262 -0.245 - 3TET C47 92 1.247 3.373 -0.319 - 3TET C48 93 1.123 3.376 -0.392 - 3TET C49 94 1.030 3.269 -0.391 - 3TET C50 95 0.905 3.278 -0.460 - 3TET C51 96 0.849 3.175 -0.542 - 3TET C52 97 0.721 3.197 -0.603 - 3TET C53 98 0.647 3.314 -0.581 - 3TET O6 99 0.534 3.324 -0.659 - 3TET C54 100 0.496 3.456 -0.704 - 3TET C55 101 0.693 3.414 -0.494 - 3TET C56 102 0.823 3.400 -0.441 - 3TET C57 103 0.914 3.044 -0.578 - 3TET C58 104 0.845 2.922 -0.559 - 3TET C59 105 0.918 2.803 -0.569 - 3TET C60 106 1.050 2.801 -0.608 - 3TET C61 107 1.127 2.919 -0.630 - 3TET C62 108 1.051 3.044 -0.618 - 3TET C63 109 1.274 2.907 -0.651 - 3TET N3 110 1.348 3.035 -0.646 - 3TET C64 111 1.313 2.843 -0.783 - 3TET C65 112 1.073 3.156 -0.313 - 3TET C66 113 1.194 3.153 -0.240 - 3TET H39 114 1.319 3.455 -0.318 - 3TET H40 115 1.108 3.464 -0.455 - 3TET H41 116 0.677 3.128 -0.673 - 3TET H42 117 0.450 3.455 -0.803 - 3TET H43 118 0.589 3.512 -0.718 - 3TET H44 119 0.426 3.499 -0.632 - 3TET H45 120 0.645 3.508 -0.472 - 3TET H46 121 0.860 3.484 -0.384 - 3TET H47 122 0.742 2.923 -0.526 - 3TET H48 123 0.869 2.709 -0.547 - 3TET H49 124 1.089 2.702 -0.628 - 3TET H50 125 1.106 3.138 -0.627 - 3TET H51 126 1.304 2.837 -0.573 - 3TET H52 127 1.356 3.087 -0.733 - 3TET H53 128 1.286 2.904 -0.869 - 3TET H54 129 1.269 2.743 -0.789 - 3TET H55 130 1.422 2.839 -0.789 - 3TET H56 131 1.001 3.073 -0.313 - 3TET H57 132 1.219 3.066 -0.180 - 4TET C67 133 1.409 3.084 -0.531 - 4TET O7 134 1.406 3.017 -0.427 - 4TET C68 135 1.476 3.216 -0.538 - 4TET C69 136 1.583 3.252 -0.447 - 4TET C70 137 1.635 3.383 -0.438 - 4TET C71 138 1.582 3.483 -0.524 - 4TET C72 139 1.610 3.625 -0.514 - 4TET C73 140 1.637 3.698 -0.630 - 4TET C74 141 1.647 3.838 -0.617 - 4TET C75 142 1.633 3.903 -0.489 - 4TET O8 143 1.641 4.043 -0.502 - 4TET C76 144 1.635 4.106 -0.375 - 4TET C77 145 1.615 3.830 -0.378 - 4TET C78 146 1.612 3.689 -0.387 - 4TET C79 147 1.656 3.643 -0.765 - 4TET C80 148 1.609 3.706 -0.886 - 4TET C81 149 1.619 3.641 -1.014 - 4TET C82 150 1.687 3.515 -1.022 - 4TET C83 151 1.743 3.459 -0.908 - 4TET C84 152 1.731 3.521 -0.782 - 4TET C85 153 1.814 3.326 -0.917 - 4TET N4 154 1.730 3.225 -0.857 - 4TET C86 155 1.954 3.325 -0.856 - 4TET C87 156 1.475 3.446 -0.609 - 4TET C88 157 1.431 3.320 -0.621 - 4TET H58 158 1.618 3.181 -0.372 - 4TET H59 159 1.715 3.411 -0.371 - 4TET H60 160 1.650 3.899 -0.707 - 4TET H61 161 1.732 4.099 -0.325 - 4TET H62 162 1.558 4.067 -0.309 - 4TET H63 163 1.624 4.213 -0.394 - 4TET H64 164 1.604 3.880 -0.282 - 4TET H65 165 1.578 3.642 -0.295 - 4TET H66 166 1.556 3.800 -0.881 - 4TET H67 167 1.575 3.683 -1.104 - 4TET H68 168 1.688 3.461 -1.115 - 4TET H69 169 1.767 3.470 -0.694 - 4TET H70 170 1.832 3.312 -1.024 - 4TET H71 171 1.714 3.224 -0.756 - 4TET H72 172 1.947 3.342 -0.748 - 4TET H73 173 2.017 3.396 -0.910 - 4TET H74 174 2.001 3.226 -0.863 - 4TET H75 175 1.420 3.529 -0.653 - 4TET H76 176 1.349 3.300 -0.690 - 5CAP C89 177 1.452 1.585 0.859 - 5CAP O9 178 1.443 1.725 0.827 - 5CAP H77 179 1.457 1.572 0.967 - 5CAP H78 180 1.543 1.544 0.816 - 5CAP H79 181 1.367 1.528 0.821 - 6CAP C90 182 1.531 3.182 -1.280 - 6CAP C91 183 1.508 3.138 -1.136 - 6CAP C92 184 1.480 2.982 -1.140 - 6CAP C93 185 1.389 3.213 -1.084 - 6CAP O10 186 1.621 3.182 -1.062 - 6CAP C94 187 1.627 3.171 -0.925 - 6CAP O11 188 1.555 3.096 -0.860 - 6CAP H80 189 1.440 3.183 -1.342 - 6CAP H81 190 1.599 3.113 -1.331 - 6CAP H82 191 1.573 3.283 -1.287 - 6CAP H83 192 1.438 2.942 -1.049 - 6CAP H84 193 1.579 2.937 -1.158 - 6CAP H85 194 1.416 2.952 -1.224 - 6CAP H86 195 1.411 3.319 -1.070 - 6CAP H87 196 1.307 3.202 -1.156 - 6CAP H88 197 1.354 3.173 -0.987 - 4.34336 4.34336 4.34336 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82000.0 - 197 - 1TET C1 1 1.101 2.065 0.553 - 1TET O1 2 1.059 2.047 0.436 - 1TET C2 3 1.101 2.212 0.599 - 1TET C3 4 1.172 2.242 0.715 - 1TET C4 5 1.188 2.373 0.759 - 1TET C5 6 1.124 2.480 0.689 - 1TET C6 7 1.122 2.620 0.738 - 1TET C7 8 1.141 2.737 0.656 - 1TET C8 9 1.124 2.864 0.719 - 1TET C9 10 1.083 2.880 0.847 - 1TET O2 11 1.073 3.016 0.883 - 1TET C10 12 1.087 3.037 1.026 - 1TET C11 13 1.063 2.766 0.924 - 1TET C12 14 1.074 2.644 0.870 - 1TET C13 15 1.197 2.741 0.525 - 1TET C14 16 1.154 2.837 0.432 - 1TET C15 17 1.202 2.843 0.301 - 1TET C16 18 1.298 2.753 0.266 - 1TET C17 19 1.347 2.653 0.354 - 1TET C18 20 1.304 2.653 0.489 - 1TET C19 21 1.435 2.540 0.311 - 1TET N1 22 1.558 2.606 0.259 - 1TET C20 23 1.375 2.464 0.185 - 1TET C21 24 1.058 2.451 0.571 - 1TET C22 25 1.047 2.319 0.521 - 1TET H1 26 1.224 2.173 0.779 - 1TET H2 27 1.250 2.399 0.844 - 1TET H3 28 1.138 2.954 0.660 - 1TET H4 29 0.991 3.029 1.077 - 1TET H5 30 1.130 3.136 1.046 - 1TET H6 31 1.150 2.964 1.077 - 1TET H7 32 1.042 2.772 1.031 - 1TET H8 33 1.051 2.555 0.928 - 1TET H9 34 1.087 2.919 0.459 - 1TET H10 35 1.166 2.914 0.228 - 1TET H11 36 1.330 2.765 0.163 - 1TET H12 37 1.338 2.578 0.560 - 1TET H13 38 1.467 2.472 0.392 - 1TET H14 39 1.554 2.672 0.181 - 1TET H15 40 1.434 2.374 0.166 - 1TET H16 41 1.379 2.528 0.096 - 1TET H17 42 1.273 2.426 0.198 - 1TET H18 43 1.013 2.525 0.506 - 1TET H19 44 0.996 2.299 0.427 - 2TET C23 45 1.683 2.608 0.310 - 2TET O3 46 1.706 2.548 0.418 - 2TET C24 47 1.785 2.700 0.248 - 2TET C25 48 1.796 2.719 0.105 - 2TET C26 49 1.891 2.803 0.056 - 2TET C27 50 1.966 2.889 0.137 - 2TET C28 51 2.066 2.982 0.078 - 2TET C29 52 2.043 3.069 -0.036 - 2TET C30 53 2.155 3.136 -0.087 - 2TET C31 54 2.279 3.127 -0.036 - 2TET O4 55 2.384 3.184 -0.112 - 2TET C32 56 2.518 3.158 -0.066 - 2TET C33 57 2.292 3.054 0.078 - 2TET C34 58 2.190 2.981 0.134 - 2TET C35 59 1.918 3.081 -0.110 - 2TET C36 60 1.911 3.080 -0.255 - 2TET C37 61 1.785 3.082 -0.325 - 2TET C38 62 1.665 3.067 -0.255 - 2TET C39 63 1.672 3.072 -0.115 - 2TET C40 64 1.794 3.081 -0.047 - 2TET C41 65 1.545 3.063 -0.035 - 2TET N2 66 1.443 2.979 -0.108 - 2TET C42 67 1.484 3.202 -0.022 - 2TET C43 68 1.960 2.871 0.278 - 2TET C44 69 1.865 2.782 0.334 - 2TET H20 70 1.734 2.662 0.037 - 2TET H21 71 1.900 2.814 -0.052 - 2TET H22 72 2.150 3.198 -0.176 - 2TET H23 73 2.526 3.170 0.043 - 2TET H24 74 2.579 3.226 -0.125 - 2TET H25 75 2.548 3.058 -0.094 - 2TET H26 76 2.386 3.031 0.128 - 2TET H27 77 2.214 2.925 0.223 - 2TET H28 78 2.002 3.077 -0.313 - 2TET H29 79 1.790 3.080 -0.433 - 2TET H30 80 1.571 3.070 -0.310 - 2TET H31 81 1.787 3.080 0.061 - 2TET H32 82 1.572 3.023 0.063 - 2TET H33 83 1.388 3.035 -0.174 - 2TET H34 84 1.467 3.244 -0.122 - 2TET H35 85 1.555 3.257 0.039 - 2TET H36 86 1.391 3.198 0.035 - 2TET H37 87 2.018 2.937 0.342 - 2TET H38 88 1.854 2.777 0.442 - 3TET C45 89 1.423 2.841 -0.104 - 3TET O5 90 1.494 2.775 -0.029 - 3TET C46 91 1.310 2.782 -0.182 - 3TET C47 92 1.318 2.648 -0.217 - 3TET C48 93 1.229 2.596 -0.308 - 3TET C49 94 1.128 2.669 -0.369 - 3TET C50 95 1.048 2.607 -0.472 - 3TET C51 96 1.023 2.678 -0.600 - 3TET C52 97 0.930 2.617 -0.690 - 3TET C53 98 0.851 2.503 -0.654 - 3TET O6 99 0.762 2.457 -0.747 - 3TET C54 100 0.664 2.365 -0.697 - 3TET C55 101 0.879 2.437 -0.535 - 3TET C56 102 0.977 2.488 -0.446 - 3TET C57 103 1.079 2.806 -0.649 - 3TET C58 104 1.018 2.897 -0.739 - 3TET C59 105 1.082 3.014 -0.779 - 3TET C60 106 1.211 3.043 -0.736 - 3TET C61 107 1.279 2.956 -0.646 - 3TET C62 108 1.212 2.841 -0.603 - 3TET C63 109 1.414 3.001 -0.589 - 3TET N3 110 1.423 3.149 -0.576 - 3TET C64 111 1.529 2.954 -0.676 - 3TET C65 112 1.110 2.804 -0.321 - 3TET C66 113 1.208 2.856 -0.232 - 3TET H39 114 1.408 2.592 -0.189 - 3TET H40 115 1.254 2.501 -0.354 - 3TET H41 116 0.915 2.655 -0.790 - 3TET H42 117 0.702 2.274 -0.650 - 3TET H43 118 0.610 2.324 -0.783 - 3TET H44 119 0.598 2.418 -0.629 - 3TET H45 120 0.827 2.347 -0.505 - 3TET H46 121 0.987 2.436 -0.351 - 3TET H47 122 0.916 2.886 -0.773 - 3TET H48 123 1.039 3.088 -0.846 - 3TET H49 124 1.261 3.134 -0.768 - 3TET H50 125 1.259 2.772 -0.533 - 3TET H51 126 1.426 2.955 -0.489 - 3TET H52 127 1.499 3.194 -0.627 - 3TET H53 128 1.519 2.852 -0.713 - 3TET H54 129 1.623 2.972 -0.621 - 3TET H55 130 1.546 3.020 -0.761 - 3TET H56 131 1.035 2.871 -0.362 - 3TET H57 132 1.192 2.963 -0.222 - 4TET C67 133 1.374 3.212 -0.463 - 4TET O7 134 1.322 3.143 -0.373 - 4TET C68 135 1.380 3.357 -0.439 - 4TET C69 136 1.332 3.410 -0.315 - 4TET C70 137 1.334 3.545 -0.286 - 4TET C71 138 1.380 3.634 -0.383 - 4TET C72 139 1.389 3.779 -0.361 - 4TET C73 140 1.509 3.857 -0.372 - 4TET C74 141 1.501 4.000 -0.357 - 4TET C75 142 1.388 4.063 -0.309 - 4TET O8 143 1.395 4.199 -0.284 - 4TET C76 144 1.274 4.256 -0.312 - 4TET C77 145 1.274 3.984 -0.278 - 4TET C78 146 1.269 3.844 -0.306 - 4TET C79 147 1.642 3.804 -0.409 - 4TET C80 148 1.722 3.876 -0.495 - 4TET C81 149 1.845 3.828 -0.536 - 4TET C82 150 1.889 3.710 -0.491 - 4TET C83 151 1.811 3.630 -0.400 - 4TET C84 152 1.693 3.679 -0.357 - 4TET C85 153 1.855 3.499 -0.355 - 4TET N4 154 1.781 3.391 -0.414 - 4TET C86 155 1.844 3.472 -0.202 - 4TET C87 156 1.423 3.588 -0.508 - 4TET C88 157 1.428 3.449 -0.534 - 4TET H58 158 1.288 3.345 -0.240 - 4TET H59 159 1.294 3.585 -0.194 - 4TET H60 160 1.586 4.067 -0.358 - 4TET H61 161 1.277 4.364 -0.294 - 4TET H62 162 1.191 4.219 -0.253 - 4TET H63 163 1.256 4.245 -0.420 - 4TET H64 164 1.190 4.023 -0.223 - 4TET H65 165 1.171 3.799 -0.301 - 4TET H66 166 1.677 3.964 -0.538 - 4TET H67 167 1.912 3.883 -0.601 - 4TET H68 168 1.987 3.676 -0.524 - 4TET H69 169 1.627 3.622 -0.293 - 4TET H70 170 1.962 3.500 -0.379 - 4TET H71 171 1.686 3.378 -0.382 - 4TET H72 172 1.860 3.566 -0.147 - 4TET H73 173 1.918 3.400 -0.167 - 4TET H74 174 1.746 3.431 -0.175 - 4TET H75 175 1.455 3.656 -0.587 - 4TET H76 176 1.464 3.413 -0.631 - 5CAP C89 177 1.150 1.832 0.584 - 5CAP O9 178 1.152 1.970 0.639 - 5CAP H77 179 1.215 1.820 0.496 - 5CAP H78 180 1.051 1.801 0.549 - 5CAP H79 181 1.179 1.758 0.658 - 6CAP C90 182 1.976 3.530 -0.819 - 6CAP C91 183 1.871 3.433 -0.766 - 6CAP C92 184 1.920 3.299 -0.824 - 6CAP C93 185 1.735 3.469 -0.824 - 6CAP O10 186 1.878 3.430 -0.622 - 6CAP C94 187 1.787 3.360 -0.548 - 6CAP O11 188 1.710 3.272 -0.581 - 6CAP H80 189 1.952 3.634 -0.796 - 6CAP H81 190 1.984 3.524 -0.929 - 6CAP H82 191 2.076 3.512 -0.778 - 6CAP H83 192 1.939 3.298 -0.932 - 6CAP H84 193 1.846 3.219 -0.813 - 6CAP H85 194 2.013 3.269 -0.773 - 6CAP H86 195 1.686 3.556 -0.778 - 6CAP H87 196 1.740 3.470 -0.933 - 6CAP H88 197 1.665 3.386 -0.811 - 4.35556 4.35556 4.35556 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96000.0 - 197 - 1TET C1 1 0.673 3.100 0.139 - 1TET O1 2 0.617 3.193 0.196 - 1TET C2 3 0.755 3.009 0.217 - 1TET C3 4 0.814 2.896 0.154 - 1TET C4 5 0.891 2.807 0.223 - 1TET C5 6 0.914 2.824 0.360 - 1TET C6 7 0.993 2.734 0.437 - 1TET C7 8 1.120 2.757 0.488 - 1TET C8 9 1.180 2.666 0.575 - 1TET C9 10 1.112 2.549 0.611 - 1TET O2 11 1.178 2.460 0.697 - 1TET C10 12 1.092 2.413 0.803 - 1TET C11 13 0.985 2.520 0.555 - 1TET C12 14 0.925 2.614 0.471 - 1TET C13 15 1.193 2.882 0.461 - 1TET C14 16 1.220 2.974 0.565 - 1TET C15 17 1.271 3.099 0.531 - 1TET C16 18 1.283 3.142 0.402 - 1TET C17 19 1.260 3.057 0.297 - 1TET C18 20 1.213 2.926 0.333 - 1TET C19 21 1.293 3.086 0.152 - 1TET N1 22 1.435 3.044 0.139 - 1TET C20 23 1.281 3.236 0.119 - 1TET C21 24 0.858 2.931 0.425 - 1TET C22 25 0.772 3.023 0.361 - 1TET H1 26 0.808 2.875 0.047 - 1TET H2 27 0.943 2.733 0.162 - 1TET H3 28 1.275 2.690 0.621 - 1TET H4 29 1.157 2.393 0.888 - 1TET H5 30 1.034 2.324 0.776 - 1TET H6 31 1.022 2.493 0.829 - 1TET H7 32 0.932 2.428 0.581 - 1TET H8 33 0.827 2.592 0.429 - 1TET H9 34 1.199 2.950 0.668 - 1TET H10 35 1.295 3.173 0.607 - 1TET H11 36 1.306 3.242 0.369 - 1TET H12 37 1.198 2.857 0.250 - 1TET H13 38 1.226 3.028 0.087 - 1TET H14 39 1.496 3.051 0.220 - 1TET H15 40 1.187 3.277 0.158 - 1TET H16 41 1.273 3.238 0.011 - 1TET H17 42 1.366 3.293 0.156 - 1TET H18 43 0.878 2.944 0.530 - 1TET H19 44 0.718 3.100 0.416 - 2TET C23 45 1.469 2.950 0.041 - 2TET O3 46 1.389 2.915 -0.042 - 2TET C24 47 1.612 2.904 0.054 - 2TET C25 48 1.653 2.782 -0.001 - 2TET C26 49 1.782 2.739 0.022 - 2TET C27 50 1.878 2.821 0.080 - 2TET C28 51 2.020 2.773 0.099 - 2TET C29 52 2.130 2.854 0.063 - 2TET C30 53 2.262 2.811 0.085 - 2TET C31 54 2.288 2.691 0.149 - 2TET O4 55 2.417 2.659 0.184 - 2TET C32 56 2.438 2.526 0.242 - 2TET C33 57 2.175 2.618 0.198 - 2TET C34 58 2.045 2.657 0.177 - 2TET C35 59 2.111 2.980 -0.015 - 2TET C36 60 2.149 3.100 0.042 - 2TET C37 61 2.125 3.215 -0.035 - 2TET C38 62 2.064 3.203 -0.161 - 2TET C39 63 2.023 3.085 -0.218 - 2TET C40 64 2.054 2.971 -0.142 - 2TET C41 65 1.951 3.082 -0.349 - 2TET N2 66 1.823 3.003 -0.334 - 2TET C42 67 2.038 3.031 -0.463 - 2TET C43 68 1.841 2.951 0.123 - 2TET C44 69 1.706 2.985 0.122 - 2TET H20 70 1.586 2.713 -0.053 - 2TET H21 71 1.809 2.641 -0.015 - 2TET H22 72 2.341 2.881 0.058 - 2TET H23 73 2.379 2.516 0.335 - 2TET H24 74 2.542 2.505 0.271 - 2TET H25 75 2.401 2.451 0.173 - 2TET H26 76 2.185 2.525 0.253 - 2TET H27 77 1.959 2.600 0.210 - 2TET H28 78 2.193 3.115 0.140 - 2TET H29 79 2.146 3.313 0.004 - 2TET H30 80 2.044 3.297 -0.211 - 2TET H31 81 2.040 2.874 -0.189 - 2TET H32 82 1.921 3.181 -0.383 - 2TET H33 83 1.816 2.927 -0.267 - 2TET H34 84 2.119 3.105 -0.470 - 2TET H35 85 1.992 3.018 -0.562 - 2TET H36 86 2.082 2.934 -0.438 - 2TET H37 87 1.912 3.020 0.166 - 2TET H38 88 1.683 3.086 0.153 - 3TET C45 89 1.710 3.020 -0.408 - 3TET O5 90 1.704 3.118 -0.486 - 3TET C46 91 1.596 2.927 -0.406 - 3TET C47 92 1.602 2.812 -0.326 - 3TET C48 93 1.505 2.715 -0.334 - 3TET C49 94 1.400 2.716 -0.431 - 3TET C50 95 1.300 2.603 -0.432 - 3TET C51 96 1.160 2.622 -0.445 - 3TET C52 97 1.081 2.508 -0.449 - 3TET C53 98 1.133 2.381 -0.438 - 3TET O6 99 1.052 2.269 -0.430 - 3TET C54 100 0.921 2.271 -0.494 - 3TET C55 101 1.268 2.361 -0.418 - 3TET C56 102 1.353 2.472 -0.412 - 3TET C57 103 1.101 2.754 -0.457 - 3TET C58 104 1.025 2.781 -0.573 - 3TET C59 105 0.980 2.912 -0.593 - 3TET C60 106 0.990 3.005 -0.493 - 3TET C61 107 1.054 2.971 -0.369 - 3TET C62 108 1.112 2.844 -0.350 - 3TET C63 109 1.048 3.072 -0.258 - 3TET N3 110 1.182 3.130 -0.238 - 3TET C64 111 0.998 3.016 -0.120 - 3TET C65 112 1.401 2.826 -0.514 - 3TET C66 113 1.494 2.931 -0.503 - 3TET H39 114 1.681 2.799 -0.252 - 3TET H40 115 1.507 2.630 -0.267 - 3TET H41 116 0.977 2.528 -0.470 - 3TET H42 117 0.932 2.316 -0.593 - 3TET H43 118 0.848 2.328 -0.435 - 3TET H44 119 0.888 2.167 -0.502 - 3TET H45 120 1.308 2.261 -0.407 - 3TET H46 121 1.457 2.463 -0.382 - 3TET H47 122 0.989 2.708 -0.644 - 3TET H48 123 0.919 2.925 -0.682 - 3TET H49 124 0.951 3.105 -0.505 - 3TET H50 125 1.167 2.822 -0.259 - 3TET H51 126 0.975 3.150 -0.284 - 3TET H52 127 1.259 3.068 -0.212 - 3TET H53 128 1.005 3.093 -0.043 - 3TET H54 129 1.067 2.938 -0.086 - 3TET H55 130 0.896 2.975 -0.123 - 3TET H56 131 1.331 2.835 -0.596 - 3TET H57 132 1.491 3.016 -0.571 - 4TET C67 133 1.217 3.266 -0.264 - 4TET O7 134 1.125 3.342 -0.278 - 4TET C68 135 1.355 3.305 -0.228 - 4TET C69 136 1.458 3.212 -0.204 - 4TET C70 137 1.591 3.252 -0.161 - 4TET C71 138 1.613 3.388 -0.137 - 4TET C72 139 1.744 3.429 -0.088 - 4TET C73 140 1.829 3.514 -0.161 - 4TET C74 141 1.949 3.558 -0.097 - 4TET C75 142 1.985 3.520 0.036 - 4TET O8 143 2.101 3.571 0.094 - 4TET C76 144 2.138 3.527 0.228 - 4TET C77 145 1.902 3.429 0.097 - 4TET C78 146 1.786 3.389 0.041 - 4TET C79 147 1.815 3.560 -0.304 - 4TET C80 148 1.826 3.700 -0.324 - 4TET C81 149 1.808 3.747 -0.451 - 4TET C82 150 1.794 3.663 -0.562 - 4TET C83 151 1.789 3.525 -0.545 - 4TET C84 152 1.798 3.477 -0.416 - 4TET C85 153 1.775 3.445 -0.671 - 4TET N4 154 1.669 3.354 -0.662 - 4TET C86 155 1.908 3.369 -0.686 - 4TET C87 156 1.513 3.481 -0.170 - 4TET C88 157 1.393 3.440 -0.228 - 4TET H58 158 1.432 3.107 -0.208 - 4TET H59 159 1.660 3.179 -0.124 - 4TET H60 160 2.023 3.615 -0.152 - 4TET H61 161 2.065 3.545 0.308 - 4TET H62 162 2.236 3.567 0.257 - 4TET H63 163 2.153 3.419 0.236 - 4TET H64 164 1.938 3.378 0.186 - 4TET H65 165 1.728 3.320 0.100 - 4TET H66 166 1.834 3.764 -0.236 - 4TET H67 167 1.813 3.855 -0.461 - 4TET H68 168 1.795 3.710 -0.660 - 4TET H69 169 1.793 3.371 -0.391 - 4TET H70 170 1.763 3.517 -0.752 - 4TET H71 171 1.680 3.271 -0.605 - 4TET H72 172 1.997 3.429 -0.668 - 4TET H73 173 1.908 3.313 -0.781 - 4TET H74 174 1.908 3.289 -0.612 - 4TET H75 175 1.534 3.587 -0.161 - 4TET H76 176 1.323 3.515 -0.261 - 5CAP C89 177 0.594 3.175 -0.073 - 5CAP O9 178 0.657 3.078 0.010 - 5CAP H77 179 0.596 3.146 -0.179 - 5CAP H78 180 0.641 3.273 -0.064 - 5CAP H79 181 0.488 3.175 -0.047 - 6CAP C90 182 1.280 3.294 -0.840 - 6CAP C91 183 1.308 3.288 -0.690 - 6CAP C92 184 1.246 3.158 -0.641 - 6CAP C93 185 1.241 3.408 -0.623 - 6CAP O10 186 1.451 3.276 -0.657 - 6CAP C94 187 1.536 3.374 -0.695 - 6CAP O11 188 1.502 3.477 -0.744 - 6CAP H80 189 1.173 3.274 -0.851 - 6CAP H81 190 1.335 3.219 -0.900 - 6CAP H82 191 1.310 3.390 -0.884 - 6CAP H83 192 1.300 3.077 -0.692 - 6CAP H84 193 1.143 3.149 -0.675 - 6CAP H85 194 1.244 3.149 -0.532 - 6CAP H86 195 1.283 3.410 -0.522 - 6CAP H87 196 1.269 3.503 -0.671 - 6CAP H88 197 1.133 3.397 -0.616 - 4.34890 4.34890 4.34890 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112000.0 - 197 - 1TET C1 1 1.073 2.563 1.007 - 1TET O1 2 1.022 2.480 0.933 - 1TET C2 3 1.147 2.670 0.956 - 1TET C3 4 1.173 2.782 1.035 - 1TET C4 5 1.261 2.884 0.985 - 1TET C5 6 1.310 2.878 0.853 - 1TET C6 7 1.399 2.983 0.808 - 1TET C7 8 1.393 3.041 0.675 - 1TET C8 9 1.484 3.143 0.649 - 1TET C9 10 1.588 3.184 0.728 - 1TET O2 11 1.661 3.293 0.683 - 1TET C10 12 1.765 3.350 0.764 - 1TET C11 13 1.593 3.131 0.860 - 1TET C12 14 1.501 3.033 0.894 - 1TET C13 15 1.294 3.001 0.573 - 1TET C14 16 1.154 3.005 0.589 - 1TET C15 17 1.065 2.956 0.492 - 1TET C16 18 1.118 2.905 0.374 - 1TET C17 19 1.259 2.910 0.348 - 1TET C18 20 1.341 2.951 0.450 - 1TET C19 21 1.317 2.861 0.219 - 1TET N1 22 1.442 2.792 0.239 - 1TET C20 23 1.356 2.970 0.123 - 1TET C21 24 1.286 2.763 0.775 - 1TET C22 25 1.207 2.662 0.825 - 1TET H1 26 1.140 2.787 1.137 - 1TET H2 27 1.287 2.965 1.051 - 1TET H3 28 1.472 3.186 0.550 - 1TET H4 29 1.719 3.385 0.857 - 1TET H5 30 1.816 3.436 0.720 - 1TET H6 31 1.834 3.268 0.788 - 1TET H7 32 1.675 3.158 0.926 - 1TET H8 33 1.507 3.000 0.998 - 1TET H9 34 1.114 3.042 0.684 - 1TET H10 35 0.957 2.956 0.510 - 1TET H11 36 1.055 2.857 0.299 - 1TET H12 37 1.448 2.954 0.434 - 1TET H13 38 1.242 2.798 0.172 - 1TET H14 39 1.528 2.844 0.257 - 1TET H15 40 1.409 3.049 0.177 - 1TET H16 41 1.265 3.012 0.076 - 1TET H17 42 1.418 2.934 0.041 - 1TET H18 43 1.327 2.758 0.674 - 1TET H19 44 1.185 2.573 0.767 - 2TET C23 45 1.455 2.657 0.221 - 2TET O3 46 1.355 2.592 0.209 - 2TET C24 47 1.586 2.587 0.225 - 2TET C25 48 1.600 2.455 0.257 - 2TET C26 49 1.727 2.387 0.248 - 2TET C27 50 1.843 2.456 0.198 - 2TET C28 51 1.973 2.388 0.195 - 2TET C29 52 2.002 2.276 0.113 - 2TET C30 53 2.132 2.222 0.118 - 2TET C31 54 2.230 2.275 0.201 - 2TET O4 55 2.354 2.214 0.196 - 2TET C32 56 2.474 2.271 0.251 - 2TET C33 57 2.200 2.387 0.284 - 2TET C34 58 2.075 2.437 0.274 - 2TET C35 59 1.911 2.214 0.015 - 2TET C36 60 1.906 2.072 0.005 - 2TET C37 61 1.816 2.013 -0.085 - 2TET C38 62 1.728 2.093 -0.161 - 2TET C39 63 1.731 2.229 -0.151 - 2TET C40 64 1.823 2.293 -0.069 - 2TET C41 65 1.633 2.312 -0.233 - 2TET N2 66 1.707 2.409 -0.315 - 2TET C42 67 1.537 2.386 -0.145 - 2TET C43 68 1.827 2.591 0.170 - 2TET C44 69 1.700 2.652 0.183 - 2TET H20 70 1.511 2.401 0.290 - 2TET H21 71 1.731 2.281 0.273 - 2TET H22 72 2.153 2.143 0.047 - 2TET H23 73 2.471 2.260 0.361 - 2TET H24 74 2.480 2.378 0.230 - 2TET H25 75 2.567 2.230 0.209 - 2TET H26 76 2.270 2.433 0.351 - 2TET H27 77 2.050 2.523 0.334 - 2TET H28 78 1.982 2.012 0.055 - 2TET H29 79 1.811 1.905 -0.082 - 2TET H30 80 1.655 2.038 -0.220 - 2TET H31 81 1.830 2.402 -0.066 - 2TET H32 82 1.572 2.246 -0.295 - 2TET H33 83 1.786 2.455 -0.267 - 2TET H34 84 1.587 2.456 -0.077 - 2TET H35 85 1.491 2.309 -0.083 - 2TET H36 86 1.458 2.432 -0.206 - 2TET H37 87 1.914 2.646 0.132 - 2TET H38 88 1.697 2.756 0.153 - 3TET C45 89 1.663 2.467 -0.431 - 3TET O5 90 1.549 2.435 -0.467 - 3TET C46 91 1.736 2.571 -0.502 - 3TET C47 92 1.876 2.577 -0.484 - 3TET C48 93 1.946 2.682 -0.550 - 3TET C49 94 1.881 2.780 -0.622 - 3TET C50 95 1.965 2.894 -0.679 - 3TET C51 96 1.920 3.029 -0.691 - 3TET C52 97 2.011 3.128 -0.729 - 3TET C53 98 2.145 3.091 -0.767 - 3TET O6 99 2.242 3.175 -0.814 - 3TET C54 100 2.223 3.311 -0.782 - 3TET C55 101 2.187 2.957 -0.762 - 3TET C56 102 2.101 2.867 -0.706 - 3TET C57 103 1.791 3.079 -0.642 - 3TET C58 104 1.788 3.121 -0.506 - 3TET C59 105 1.669 3.162 -0.451 - 3TET C60 106 1.559 3.182 -0.530 - 3TET C61 107 1.563 3.144 -0.672 - 3TET C62 108 1.680 3.095 -0.730 - 3TET C63 109 1.441 3.157 -0.754 - 3TET N3 110 1.382 3.289 -0.739 - 3TET C64 111 1.335 3.047 -0.707 - 3TET C65 112 1.747 2.766 -0.645 - 3TET C66 113 1.673 2.664 -0.583 - 3TET H39 114 1.933 2.500 -0.433 - 3TET H40 115 2.054 2.680 -0.540 - 3TET H41 116 1.980 3.230 -0.719 - 3TET H42 117 2.179 3.322 -0.682 - 3TET H43 118 2.149 3.355 -0.849 - 3TET H44 119 2.317 3.368 -0.787 - 3TET H45 120 2.286 2.924 -0.791 - 3TET H46 121 2.125 2.761 -0.711 - 3TET H47 122 1.874 3.103 -0.442 - 3TET H48 123 1.663 3.192 -0.347 - 3TET H49 124 1.469 3.224 -0.487 - 3TET H50 125 1.693 3.063 -0.833 - 3TET H51 126 1.464 3.138 -0.860 - 3TET H52 127 1.318 3.301 -0.661 - 3TET H53 128 1.385 2.950 -0.698 - 3TET H54 129 1.249 3.044 -0.775 - 3TET H55 130 1.298 3.069 -0.607 - 3TET H56 131 1.694 2.838 -0.706 - 3TET H57 132 1.565 2.654 -0.587 - 4TET C67 133 1.374 3.388 -0.836 - 4TET O7 134 1.409 3.366 -0.951 - 4TET C68 135 1.321 3.525 -0.805 - 4TET C69 136 1.269 3.614 -0.904 - 4TET C70 137 1.237 3.746 -0.865 - 4TET C71 138 1.243 3.789 -0.731 - 4TET C72 139 1.197 3.929 -0.688 - 4TET C73 140 1.111 3.951 -0.577 - 4TET C74 141 1.071 4.083 -0.552 - 4TET C75 142 1.110 4.186 -0.638 - 4TET O8 143 1.056 4.306 -0.611 - 4TET C76 144 1.056 4.408 -0.707 - 4TET C77 145 1.195 4.155 -0.741 - 4TET C78 146 1.243 4.031 -0.775 - 4TET C79 147 1.045 3.843 -0.502 - 4TET C80 148 1.041 3.861 -0.365 - 4TET C81 149 0.970 3.770 -0.283 - 4TET C82 150 0.905 3.662 -0.342 - 4TET C83 151 0.924 3.633 -0.480 - 4TET C84 152 0.986 3.733 -0.561 - 4TET C85 153 0.874 3.503 -0.543 - 4TET N4 154 0.995 3.425 -0.573 - 4TET C86 155 0.785 3.530 -0.663 - 4TET C87 156 1.278 3.694 -0.638 - 4TET C88 157 1.317 3.563 -0.674 - 4TET H58 158 1.243 3.591 -1.008 - 4TET H59 159 1.208 3.811 -0.948 - 4TET H60 160 1.003 4.117 -0.475 - 4TET H61 161 1.029 4.499 -0.653 - 4TET H62 162 0.978 4.387 -0.781 - 4TET H63 163 1.151 4.418 -0.761 - 4TET H64 164 1.234 4.234 -0.806 - 4TET H65 165 1.283 4.024 -0.875 - 4TET H66 166 1.093 3.942 -0.316 - 4TET H67 167 0.959 3.792 -0.177 - 4TET H68 168 0.847 3.600 -0.275 - 4TET H69 169 0.995 3.712 -0.668 - 4TET H70 170 0.822 3.446 -0.466 - 4TET H71 171 1.063 3.462 -0.639 - 4TET H72 172 0.723 3.618 -0.646 - 4TET H73 173 0.720 3.441 -0.670 - 4TET H74 174 0.836 3.547 -0.757 - 4TET H75 175 1.278 3.721 -0.532 - 4TET H76 176 1.339 3.493 -0.594 - 5CAP C89 177 0.975 2.456 1.199 - 5CAP O9 178 1.060 2.556 1.147 - 5CAP H77 179 1.004 2.360 1.156 - 5CAP H78 180 0.871 2.468 1.166 - 5CAP H79 181 0.983 2.444 1.308 - 6CAP C90 182 0.897 3.169 -0.203 - 6CAP C91 183 1.025 3.204 -0.290 - 6CAP C92 184 1.087 3.071 -0.327 - 6CAP C93 185 1.118 3.290 -0.203 - 6CAP O10 186 0.969 3.269 -0.403 - 6CAP C94 187 1.047 3.326 -0.495 - 6CAP O11 188 1.161 3.286 -0.528 - 6CAP H80 189 0.825 3.251 -0.204 - 6CAP H81 190 0.922 3.143 -0.100 - 6CAP H82 191 0.843 3.080 -0.235 - 6CAP H83 192 1.182 3.091 -0.379 - 6CAP H84 193 1.024 3.020 -0.399 - 6CAP H85 194 1.105 3.010 -0.239 - 6CAP H86 195 1.075 3.385 -0.171 - 6CAP H87 196 1.155 3.245 -0.111 - 6CAP H88 197 1.207 3.317 -0.262 - 4.34928 4.34928 4.34928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120000.0 - 197 - 1TET C1 1 1.889 2.459 1.219 - 1TET O1 2 1.836 2.472 1.325 - 1TET C2 3 1.927 2.578 1.143 - 1TET C3 4 2.026 2.567 1.052 - 1TET C4 5 2.048 2.663 0.956 - 1TET C5 6 1.991 2.792 0.963 - 1TET C6 7 2.028 2.904 0.872 - 1TET C7 8 2.038 2.889 0.736 - 1TET C8 9 2.075 2.998 0.656 - 1TET C9 10 2.095 3.125 0.704 - 1TET O2 11 2.135 3.217 0.611 - 1TET C10 12 2.096 3.354 0.629 - 1TET C11 13 2.080 3.148 0.844 - 1TET C12 14 2.052 3.034 0.926 - 1TET C13 15 2.019 2.758 0.671 - 1TET C14 16 2.113 2.703 0.582 - 1TET C15 17 2.083 2.578 0.520 - 1TET C16 18 1.966 2.511 0.548 - 1TET C17 19 1.880 2.559 0.650 - 1TET C18 20 1.901 2.688 0.702 - 1TET C19 21 1.758 2.479 0.687 - 1TET N1 22 1.647 2.543 0.623 - 1TET C20 23 1.737 2.458 0.841 - 1TET C21 24 1.907 2.813 1.075 - 1TET C22 25 1.864 2.707 1.157 - 1TET H1 26 2.080 2.474 1.043 - 1TET H2 27 2.119 2.637 0.879 - 1TET H3 28 2.097 2.980 0.551 - 1TET H4 29 1.987 3.364 0.629 - 1TET H5 30 2.137 3.415 0.549 - 1TET H6 31 2.137 3.382 0.727 - 1TET H7 32 2.085 3.249 0.882 - 1TET H8 33 2.047 3.049 1.033 - 1TET H9 34 2.206 2.754 0.558 - 1TET H10 35 2.165 2.537 0.461 - 1TET H11 36 1.951 2.417 0.495 - 1TET H12 37 1.831 2.727 0.776 - 1TET H13 38 1.770 2.376 0.655 - 1TET H14 39 1.661 2.639 0.594 - 1TET H15 40 1.722 2.554 0.893 - 1TET H16 41 1.822 2.412 0.893 - 1TET H17 42 1.654 2.389 0.856 - 1TET H18 43 1.866 2.913 1.094 - 1TET H19 44 1.803 2.728 1.245 - 2TET C23 45 1.525 2.486 0.595 - 2TET O3 46 1.510 2.374 0.635 - 2TET C24 47 1.419 2.562 0.521 - 2TET C25 48 1.291 2.508 0.510 - 2TET C26 49 1.191 2.574 0.449 - 2TET C27 50 1.208 2.698 0.382 - 2TET C28 51 1.099 2.762 0.300 - 2TET C29 52 1.117 2.811 0.166 - 2TET C30 53 1.008 2.880 0.096 - 2TET C31 54 0.883 2.901 0.161 - 2TET O4 55 0.774 2.970 0.109 - 2TET C32 56 0.767 2.961 -0.033 - 2TET C33 57 0.870 2.851 0.291 - 2TET C34 58 0.978 2.791 0.361 - 2TET C35 59 1.244 2.797 0.089 - 2TET C36 60 1.315 2.678 0.099 - 2TET C37 61 1.442 2.664 0.030 - 2TET C38 62 1.497 2.762 -0.049 - 2TET C39 63 1.428 2.892 -0.060 - 2TET C40 64 1.299 2.900 0.007 - 2TET C41 65 1.477 3.004 -0.153 - 2TET N2 66 1.435 2.982 -0.288 - 2TET C42 67 1.629 3.031 -0.150 - 2TET C43 68 1.332 2.759 0.393 - 2TET C44 69 1.440 2.690 0.464 - 2TET H20 70 1.267 2.412 0.554 - 2TET H21 71 1.095 2.523 0.448 - 2TET H22 72 1.026 2.916 -0.005 - 2TET H23 73 0.786 2.858 -0.066 - 2TET H24 74 0.836 3.035 -0.075 - 2TET H25 75 0.670 3.002 -0.067 - 2TET H26 76 0.774 2.864 0.339 - 2TET H27 77 0.961 2.750 0.461 - 2TET H28 78 1.272 2.594 0.153 - 2TET H29 79 1.493 2.568 0.021 - 2TET H30 80 1.583 2.736 -0.109 - 2TET H31 81 1.255 3.001 0.011 - 2TET H32 82 1.426 3.090 -0.109 - 2TET H33 83 1.494 2.914 -0.337 - 2TET H34 84 1.682 2.960 -0.214 - 2TET H35 85 1.665 3.013 -0.048 - 2TET H36 86 1.657 3.130 -0.185 - 2TET H37 87 1.346 2.852 0.338 - 2TET H38 88 1.537 2.738 0.473 - 3TET C45 89 1.319 3.026 -0.354 - 3TET O5 90 1.241 3.108 -0.298 - 3TET C46 91 1.273 2.976 -0.488 - 3TET C47 92 1.339 2.865 -0.542 - 3TET C48 93 1.294 2.805 -0.658 - 3TET C49 94 1.189 2.862 -0.732 - 3TET C50 95 1.139 2.795 -0.853 - 3TET C51 96 1.227 2.752 -0.953 - 3TET C52 97 1.172 2.673 -1.055 - 3TET C53 98 1.040 2.639 -1.071 - 3TET O6 99 0.998 2.559 -1.173 - 3TET C54 100 0.858 2.510 -1.180 - 3TET C55 101 0.951 2.699 -0.969 - 3TET C56 102 1.002 2.773 -0.864 - 3TET C57 103 1.370 2.780 -0.961 - 3TET C58 104 1.464 2.678 -0.988 - 3TET C59 105 1.601 2.705 -0.991 - 3TET C60 106 1.649 2.831 -0.970 - 3TET C61 107 1.559 2.941 -0.945 - 3TET C62 108 1.421 2.915 -0.945 - 3TET C63 109 1.615 3.082 -0.914 - 3TET N3 110 1.548 3.142 -0.795 - 3TET C64 111 1.618 3.162 -1.043 - 3TET C65 112 1.123 2.972 -0.676 - 3TET C66 113 1.159 3.032 -0.556 - 3TET H39 114 1.417 2.813 -0.488 - 3TET H40 115 1.348 2.718 -0.697 - 3TET H41 116 1.242 2.633 -1.129 - 3TET H42 117 0.792 2.594 -1.197 - 3TET H43 118 0.829 2.463 -1.086 - 3TET H44 119 0.855 2.437 -1.262 - 3TET H45 120 0.845 2.677 -0.968 - 3TET H46 121 0.932 2.809 -0.789 - 3TET H47 122 1.428 2.575 -0.995 - 3TET H48 123 1.671 2.623 -1.008 - 3TET H49 124 1.755 2.855 -0.975 - 3TET H50 125 1.351 2.998 -0.933 - 3TET H51 126 1.717 3.059 -0.884 - 3TET H52 127 1.472 3.207 -0.815 - 3TET H53 128 1.670 3.110 -1.124 - 3TET H54 129 1.680 3.249 -1.017 - 3TET H55 130 1.516 3.192 -1.063 - 3TET H56 131 1.039 3.010 -0.731 - 3TET H57 132 1.100 3.107 -0.505 - 4TET C67 133 1.580 3.129 -0.660 - 4TET O7 134 1.671 3.049 -0.633 - 4TET C68 135 1.523 3.222 -0.560 - 4TET C69 136 1.592 3.237 -0.439 - 4TET C70 137 1.540 3.327 -0.340 - 4TET C71 138 1.417 3.403 -0.355 - 4TET C72 139 1.367 3.491 -0.252 - 4TET C73 140 1.327 3.624 -0.284 - 4TET C74 141 1.285 3.704 -0.177 - 4TET C75 142 1.275 3.655 -0.045 - 4TET O8 143 1.225 3.743 0.049 - 4TET C76 144 1.199 3.686 0.181 - 4TET C77 145 1.318 3.526 -0.023 - 4TET C78 146 1.368 3.443 -0.118 - 4TET C79 147 1.339 3.689 -0.414 - 4TET C80 148 1.244 3.784 -0.464 - 4TET C81 149 1.255 3.843 -0.589 - 4TET C82 150 1.356 3.801 -0.675 - 4TET C83 151 1.455 3.717 -0.631 - 4TET C84 152 1.451 3.659 -0.501 - 4TET C85 153 1.572 3.690 -0.726 - 4TET N4 154 1.561 3.552 -0.767 - 4TET C86 155 1.709 3.724 -0.675 - 4TET C87 156 1.349 3.380 -0.472 - 4TET C88 157 1.398 3.297 -0.570 - 4TET H58 158 1.688 3.187 -0.428 - 4TET H59 159 1.594 3.342 -0.247 - 4TET H60 160 1.264 3.810 -0.187 - 4TET H61 161 1.124 3.607 0.185 - 4TET H62 162 1.174 3.766 0.251 - 4TET H63 163 1.296 3.653 0.219 - 4TET H64 164 1.318 3.478 0.072 - 4TET H65 165 1.413 3.349 -0.090 - 4TET H66 166 1.165 3.821 -0.401 - 4TET H67 167 1.188 3.921 -0.624 - 4TET H68 168 1.358 3.843 -0.775 - 4TET H69 169 1.527 3.587 -0.473 - 4TET H70 170 1.560 3.753 -0.815 - 4TET H71 171 1.577 3.482 -0.694 - 4TET H72 172 1.744 3.656 -0.596 - 4TET H73 173 1.717 3.830 -0.652 - 4TET H74 174 1.778 3.712 -0.759 - 4TET H75 175 1.247 3.415 -0.485 - 4TET H76 176 1.333 3.285 -0.657 - 5CAP C89 177 1.834 2.228 1.217 - 5CAP O9 178 1.908 2.337 1.161 - 5CAP H77 179 1.862 2.216 1.322 - 5CAP H78 180 1.866 2.138 1.162 - 5CAP H79 181 1.725 2.240 1.209 - 6CAP C90 182 1.232 3.717 -1.054 - 6CAP C91 183 1.279 3.581 -0.998 - 6CAP C92 184 1.299 3.484 -1.112 - 6CAP C93 185 1.174 3.535 -0.892 - 6CAP O10 186 1.396 3.609 -0.931 - 6CAP C94 187 1.462 3.518 -0.857 - 6CAP O11 188 1.452 3.398 -0.864 - 6CAP H80 189 1.313 3.765 -1.111 - 6CAP H81 190 1.200 3.785 -0.974 - 6CAP H82 191 1.145 3.708 -1.120 - 6CAP H83 192 1.279 3.383 -1.075 - 6CAP H84 193 1.400 3.484 -1.154 - 6CAP H85 194 1.224 3.499 -1.190 - 6CAP H86 195 1.162 3.598 -0.803 - 6CAP H87 196 1.074 3.532 -0.938 - 6CAP H88 197 1.189 3.434 -0.856 - 4.34961 4.34961 4.34961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162000.0 - 197 - 1TET C1 1 1.160 3.169 -0.331 - 1TET O1 2 1.275 3.122 -0.345 - 1TET C2 3 1.090 3.143 -0.203 - 1TET C3 4 0.948 3.169 -0.184 - 1TET C4 5 0.891 3.152 -0.057 - 1TET C5 6 0.963 3.105 0.051 - 1TET C6 7 0.906 3.087 0.191 - 1TET C7 8 0.937 2.975 0.271 - 1TET C8 9 0.882 2.966 0.399 - 1TET C9 10 0.802 3.070 0.453 - 1TET O2 11 0.744 3.070 0.575 - 1TET C10 12 0.732 2.942 0.641 - 1TET C11 13 0.775 3.185 0.371 - 1TET C12 14 0.827 3.193 0.244 - 1TET C13 15 1.017 2.862 0.231 - 1TET C14 16 0.991 2.796 0.108 - 1TET C15 17 1.082 2.699 0.061 - 1TET C16 18 1.187 2.661 0.147 - 1TET C17 19 1.210 2.717 0.271 - 1TET C18 20 1.128 2.822 0.311 - 1TET C19 21 1.324 2.672 0.355 - 1TET N1 22 1.441 2.640 0.274 - 1TET C20 23 1.288 2.555 0.438 - 1TET C21 24 1.096 3.074 0.029 - 1TET C22 25 1.156 3.091 -0.091 - 1TET H1 26 0.889 3.211 -0.265 - 1TET H2 27 0.785 3.170 -0.041 - 1TET H3 28 0.893 2.881 0.465 - 1TET H4 29 0.833 2.908 0.664 - 1TET H5 30 0.685 2.863 0.582 - 1TET H6 31 0.679 2.946 0.737 - 1TET H7 32 0.714 3.269 0.403 - 1TET H8 33 0.792 3.282 0.192 - 1TET H9 34 0.914 2.835 0.043 - 1TET H10 35 1.078 2.660 -0.040 - 1TET H11 36 1.254 2.581 0.116 - 1TET H12 37 1.139 2.874 0.405 - 1TET H13 38 1.349 2.760 0.417 - 1TET H14 39 1.465 2.542 0.260 - 1TET H15 40 1.236 2.476 0.384 - 1TET H16 41 1.220 2.594 0.515 - 1TET H17 42 1.372 2.511 0.493 - 1TET H18 43 1.164 3.037 0.105 - 1TET H19 44 1.262 3.069 -0.100 - 2TET C23 45 1.551 2.725 0.270 - 2TET O3 46 1.544 2.842 0.319 - 2TET C24 47 1.673 2.662 0.225 - 2TET C25 48 1.670 2.566 0.127 - 2TET C26 49 1.784 2.513 0.074 - 2TET C27 50 1.913 2.550 0.120 - 2TET C28 51 2.035 2.486 0.066 - 2TET C29 52 2.153 2.557 0.031 - 2TET C30 53 2.267 2.486 -0.012 - 2TET C31 54 2.266 2.347 -0.019 - 2TET O4 55 2.380 2.273 -0.047 - 2TET C32 56 2.440 2.292 -0.179 - 2TET C33 57 2.149 2.277 0.015 - 2TET C34 58 2.040 2.347 0.056 - 2TET C35 59 2.159 2.699 0.051 - 2TET C36 60 2.259 2.759 0.122 - 2TET C37 61 2.279 2.898 0.135 - 2TET C38 62 2.194 2.986 0.071 - 2TET C39 63 2.083 2.930 0.000 - 2TET C40 64 2.074 2.789 -0.018 - 2TET C41 65 1.996 3.023 -0.083 - 2TET N2 66 1.880 2.950 -0.135 - 2TET C42 67 2.072 3.080 -0.204 - 2TET C43 68 1.914 2.649 0.222 - 2TET C44 69 1.798 2.704 0.270 - 2TET H20 70 1.581 2.523 0.082 - 2TET H21 71 1.775 2.432 0.003 - 2TET H22 72 2.360 2.541 -0.022 - 2TET H23 73 2.500 2.383 -0.182 - 2TET H24 74 2.364 2.292 -0.257 - 2TET H25 75 2.502 2.204 -0.204 - 2TET H26 76 2.146 2.167 0.018 - 2TET H27 77 1.953 2.293 0.095 - 2TET H28 78 2.326 2.694 0.178 - 2TET H29 79 2.362 2.931 0.195 - 2TET H30 80 2.209 3.093 0.076 - 2TET H31 81 2.003 2.747 -0.089 - 2TET H32 82 1.970 3.108 -0.020 - 2TET H33 83 1.876 2.924 -0.233 - 2TET H34 84 2.115 2.991 -0.250 - 2TET H35 85 2.147 3.150 -0.167 - 2TET H36 86 2.001 3.135 -0.268 - 2TET H37 87 2.007 2.689 0.261 - 2TET H38 88 1.800 2.787 0.339 - 3TET C45 89 1.768 2.923 -0.063 - 3TET O5 90 1.753 2.961 0.054 - 3TET C46 91 1.658 2.842 -0.129 - 3TET C47 92 1.692 2.759 -0.235 - 3TET C48 93 1.594 2.672 -0.293 - 3TET C49 94 1.462 2.687 -0.257 - 3TET C50 95 1.357 2.603 -0.316 - 3TET C51 96 1.334 2.584 -0.452 - 3TET C52 97 1.229 2.505 -0.497 - 3TET C53 98 1.146 2.436 -0.414 - 3TET O6 99 1.054 2.352 -0.470 - 3TET C54 100 1.002 2.245 -0.391 - 3TET C55 101 1.174 2.452 -0.277 - 3TET C56 102 1.272 2.535 -0.226 - 3TET C57 103 1.413 2.650 -0.555 - 3TET C58 104 1.471 2.577 -0.661 - 3TET C59 105 1.553 2.643 -0.756 - 3TET C60 106 1.577 2.781 -0.749 - 3TET C61 107 1.519 2.857 -0.649 - 3TET C62 108 1.432 2.792 -0.555 - 3TET C63 109 1.549 3.005 -0.650 - 3TET N3 110 1.558 3.070 -0.518 - 3TET C64 111 1.443 3.075 -0.723 - 3TET C65 112 1.425 2.773 -0.153 - 3TET C66 113 1.524 2.844 -0.084 - 3TET H39 114 1.797 2.755 -0.262 - 3TET H40 115 1.629 2.598 -0.362 - 3TET H41 116 1.215 2.483 -0.602 - 3TET H42 117 0.948 2.178 -0.459 - 3TET H43 118 0.931 2.279 -0.314 - 3TET H44 119 1.087 2.186 -0.357 - 3TET H45 120 1.108 2.405 -0.205 - 3TET H46 121 1.276 2.548 -0.118 - 3TET H47 122 1.457 2.469 -0.668 - 3TET H48 123 1.608 2.588 -0.833 - 3TET H49 124 1.641 2.823 -0.825 - 3TET H50 125 1.399 2.843 -0.464 - 3TET H51 126 1.635 3.030 -0.712 - 3TET H52 127 1.473 3.079 -0.461 - 3TET H53 128 1.348 3.071 -0.669 - 3TET H54 129 1.435 3.031 -0.823 - 3TET H55 130 1.474 3.177 -0.740 - 3TET H56 131 1.322 2.778 -0.118 - 3TET H57 132 1.500 2.907 0.001 - 4TET C67 133 1.677 3.129 -0.469 - 4TET O7 134 1.779 3.104 -0.530 - 4TET C68 135 1.690 3.195 -0.338 - 4TET C69 136 1.785 3.295 -0.314 - 4TET C70 137 1.782 3.377 -0.202 - 4TET C71 138 1.683 3.349 -0.102 - 4TET C72 139 1.683 3.450 0.013 - 4TET C73 140 1.667 3.587 -0.004 - 4TET C74 141 1.651 3.667 0.107 - 4TET C75 142 1.658 3.618 0.238 - 4TET O8 143 1.634 3.703 0.343 - 4TET C76 144 1.576 3.833 0.324 - 4TET C77 145 1.683 3.486 0.257 - 4TET C78 146 1.696 3.401 0.146 - 4TET C79 147 1.653 3.655 -0.135 - 4TET C80 148 1.754 3.748 -0.180 - 4TET C81 149 1.746 3.802 -0.305 - 4TET C82 150 1.631 3.778 -0.384 - 4TET C83 151 1.528 3.694 -0.342 - 4TET C84 152 1.540 3.634 -0.219 - 4TET C85 153 1.412 3.668 -0.438 - 4TET N4 154 1.291 3.631 -0.363 - 4TET C86 155 1.455 3.559 -0.532 - 4TET C87 156 1.595 3.249 -0.115 - 4TET C88 157 1.599 3.172 -0.232 - 4TET H58 158 1.866 3.309 -0.385 - 4TET H59 159 1.847 3.464 -0.199 - 4TET H60 160 1.638 3.769 0.075 - 4TET H61 161 1.475 3.830 0.282 - 4TET H62 162 1.639 3.896 0.262 - 4TET H63 163 1.561 3.880 0.422 - 4TET H64 164 1.686 3.449 0.359 - 4TET H65 165 1.723 3.296 0.154 - 4TET H66 166 1.844 3.771 -0.124 - 4TET H67 167 1.825 3.872 -0.330 - 4TET H68 168 1.608 3.829 -0.478 - 4TET H69 169 1.464 3.563 -0.189 - 4TET H70 170 1.391 3.760 -0.493 - 4TET H71 171 1.297 3.620 -0.262 - 4TET H72 172 1.500 3.477 -0.476 - 4TET H73 173 1.530 3.599 -0.602 - 4TET H74 174 1.367 3.530 -0.590 - 4TET H75 175 1.520 3.228 -0.040 - 4TET H76 176 1.529 3.090 -0.231 - 5CAP C89 177 1.175 3.297 -0.531 - 5CAP O9 178 1.098 3.254 -0.419 - 5CAP H77 179 1.132 3.389 -0.575 - 5CAP H78 180 1.172 3.220 -0.608 - 5CAP H79 181 1.277 3.321 -0.500 - 6CAP C90 182 0.837 3.623 -0.236 - 6CAP C91 183 0.923 3.647 -0.362 - 6CAP C92 184 0.898 3.793 -0.409 - 6CAP C93 185 0.888 3.538 -0.465 - 6CAP O10 186 1.060 3.629 -0.324 - 6CAP C94 187 1.165 3.659 -0.410 - 6CAP O11 188 1.152 3.716 -0.518 - 6CAP H80 189 0.736 3.653 -0.264 - 6CAP H81 190 0.875 3.682 -0.152 - 6CAP H82 191 0.843 3.516 -0.214 - 6CAP H83 192 0.910 3.810 -0.516 - 6CAP H84 193 0.954 3.864 -0.347 - 6CAP H85 194 0.793 3.824 -0.396 - 6CAP H86 195 0.952 3.544 -0.553 - 6CAP H87 196 0.906 3.433 -0.435 - 6CAP H88 197 0.785 3.547 -0.500 - 4.35637 4.35637 4.35637 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166000.0 - 197 - 1TET C1 1 1.305 2.576 0.160 - 1TET O1 2 1.357 2.467 0.189 - 1TET C2 3 1.315 2.692 0.257 - 1TET C3 4 1.410 2.686 0.363 - 1TET C4 5 1.427 2.793 0.451 - 1TET C5 6 1.352 2.906 0.439 - 1TET C6 7 1.366 3.014 0.541 - 1TET C7 8 1.366 3.156 0.509 - 1TET C8 9 1.381 3.251 0.612 - 1TET C9 10 1.407 3.207 0.741 - 1TET O2 11 1.420 3.296 0.844 - 1TET C10 12 1.282 3.332 0.886 - 1TET C11 13 1.412 3.072 0.773 - 1TET C12 14 1.399 2.977 0.669 - 1TET C13 15 1.362 3.205 0.366 - 1TET C14 16 1.284 3.315 0.336 - 1TET C15 17 1.281 3.371 0.207 - 1TET C16 18 1.370 3.323 0.109 - 1TET C17 19 1.458 3.217 0.142 - 1TET C18 20 1.453 3.158 0.271 - 1TET C19 21 1.567 3.183 0.042 - 1TET N1 22 1.557 3.040 0.014 - 1TET C20 23 1.702 3.222 0.103 - 1TET C21 24 1.264 2.915 0.336 - 1TET C22 25 1.239 2.805 0.250 - 1TET H1 26 1.477 2.603 0.382 - 1TET H2 27 1.503 2.783 0.529 - 1TET H3 28 1.382 3.355 0.585 - 1TET H4 29 1.214 3.252 0.860 - 1TET H5 30 1.246 3.414 0.825 - 1TET H6 31 1.266 3.356 0.992 - 1TET H7 32 1.424 3.035 0.874 - 1TET H8 33 1.391 2.873 0.703 - 1TET H9 34 1.216 3.353 0.411 - 1TET H10 35 1.226 3.462 0.182 - 1TET H11 36 1.361 3.372 0.012 - 1TET H12 37 1.529 3.081 0.287 - 1TET H13 38 1.550 3.238 -0.051 - 1TET H14 39 1.514 2.984 0.089 - 1TET H15 40 1.775 3.200 0.024 - 1TET H16 41 1.728 3.174 0.198 - 1TET H17 42 1.703 3.331 0.119 - 1TET H18 43 1.207 3.005 0.318 - 1TET H19 44 1.150 2.804 0.187 - 2TET C23 45 1.604 2.996 -0.100 - 2TET O3 46 1.620 3.073 -0.195 - 2TET C24 47 1.628 2.855 -0.121 - 2TET C25 48 1.723 2.815 -0.221 - 2TET C26 49 1.749 2.680 -0.246 - 2TET C27 50 1.686 2.586 -0.166 - 2TET C28 51 1.712 2.446 -0.194 - 2TET C29 52 1.736 2.351 -0.092 - 2TET C30 53 1.742 2.214 -0.125 - 2TET C31 54 1.715 2.163 -0.251 - 2TET O4 55 1.713 2.027 -0.271 - 2TET C32 56 1.663 1.978 -0.397 - 2TET C33 57 1.690 2.258 -0.348 - 2TET C34 58 1.691 2.396 -0.327 - 2TET C35 59 1.768 2.390 0.049 - 2TET C36 60 1.699 2.331 0.157 - 2TET C37 61 1.731 2.369 0.286 - 2TET C38 62 1.831 2.459 0.313 - 2TET C39 63 1.903 2.515 0.207 - 2TET C40 64 1.877 2.475 0.076 - 2TET C41 65 2.012 2.609 0.235 - 2TET N2 66 2.006 2.724 0.141 - 2TET C42 67 2.151 2.543 0.206 - 2TET C43 68 1.599 2.623 -0.063 - 2TET C44 69 1.574 2.758 -0.032 - 2TET H20 70 1.774 2.889 -0.282 - 2TET H21 71 1.807 2.650 -0.332 - 2TET H22 72 1.763 2.138 -0.049 - 2TET H23 73 1.558 2.010 -0.405 - 2TET H24 74 1.661 1.868 -0.388 - 2TET H25 75 1.727 2.001 -0.482 - 2TET H26 76 1.667 2.226 -0.449 - 2TET H27 77 1.665 2.460 -0.411 - 2TET H28 78 1.624 2.254 0.144 - 2TET H29 79 1.681 2.338 0.378 - 2TET H30 80 1.853 2.491 0.414 - 2TET H31 81 1.939 2.516 -0.003 - 2TET H32 82 2.001 2.637 0.340 - 2TET H33 83 1.980 2.710 0.044 - 2TET H34 84 2.161 2.452 0.267 - 2TET H35 85 2.231 2.612 0.229 - 2TET H36 86 2.156 2.509 0.103 - 2TET H37 87 1.548 2.549 -0.002 - 2TET H38 88 1.505 2.797 0.041 - 3TET C45 89 2.062 2.843 0.173 - 3TET O5 90 2.103 2.871 0.284 - 3TET C46 91 2.081 2.942 0.065 - 3TET C47 92 2.206 2.996 0.034 - 3TET C48 93 2.221 3.094 -0.068 - 3TET C49 94 2.109 3.134 -0.141 - 3TET C50 95 2.121 3.235 -0.250 - 3TET C51 96 2.043 3.227 -0.366 - 3TET C52 97 2.046 3.332 -0.450 - 3TET C53 98 2.113 3.452 -0.424 - 3TET O6 99 2.109 3.555 -0.506 - 3TET C54 100 2.114 3.534 -0.653 - 3TET C55 101 2.189 3.459 -0.310 - 3TET C56 102 2.198 3.354 -0.221 - 3TET C57 103 1.974 3.107 -0.418 - 3TET C58 104 2.048 2.990 -0.444 - 3TET C59 105 1.986 2.884 -0.510 - 3TET C60 106 1.851 2.896 -0.557 - 3TET C61 107 1.777 3.007 -0.525 - 3TET C62 108 1.840 3.110 -0.455 - 3TET C63 109 1.637 3.018 -0.576 - 3TET N3 110 1.559 3.109 -0.492 - 3TET C64 111 1.560 2.889 -0.575 - 3TET C65 112 1.987 3.077 -0.110 - 3TET C66 113 1.973 2.986 -0.010 - 3TET H39 114 2.295 2.970 0.090 - 3TET H40 115 2.322 3.127 -0.092 - 3TET H41 116 1.988 3.328 -0.542 - 3TET H42 117 2.175 3.611 -0.703 - 3TET H43 118 2.015 3.544 -0.699 - 3TET H44 119 2.159 3.436 -0.671 - 3TET H45 120 2.243 3.552 -0.290 - 3TET H46 121 2.262 3.356 -0.134 - 3TET H47 122 2.149 2.983 -0.407 - 3TET H48 123 2.037 2.792 -0.534 - 3TET H49 124 1.802 2.813 -0.608 - 3TET H50 125 1.786 3.200 -0.429 - 3TET H51 126 1.648 3.056 -0.677 - 3TET H52 127 1.560 3.097 -0.391 - 3TET H53 128 1.587 2.834 -0.666 - 3TET H54 129 1.453 2.910 -0.579 - 3TET H55 130 1.579 2.821 -0.491 - 3TET H56 131 1.902 3.102 -0.172 - 3TET H57 132 1.879 2.942 0.019 - 4TET C67 133 1.497 3.224 -0.535 - 4TET O7 134 1.510 3.252 -0.651 - 4TET C68 135 1.423 3.312 -0.437 - 4TET C69 136 1.407 3.451 -0.462 - 4TET C70 137 1.332 3.529 -0.365 - 4TET C71 138 1.263 3.464 -0.258 - 4TET C72 139 1.190 3.547 -0.161 - 4TET C73 140 1.062 3.510 -0.109 - 4TET C74 141 1.010 3.596 -0.019 - 4TET C75 142 1.071 3.715 0.031 - 4TET O8 143 0.991 3.784 0.124 - 4TET C76 144 1.019 3.924 0.144 - 4TET C77 145 1.196 3.746 -0.023 - 4TET C78 146 1.252 3.662 -0.120 - 4TET C79 147 0.979 3.387 -0.144 - 4TET C80 148 0.920 3.310 -0.043 - 4TET C81 149 0.840 3.200 -0.068 - 4TET C82 150 0.816 3.166 -0.198 - 4TET C83 151 0.879 3.236 -0.305 - 4TET C84 152 0.959 3.350 -0.281 - 4TET C85 153 0.850 3.194 -0.450 - 4TET N4 154 0.713 3.152 -0.462 - 4TET C86 155 0.947 3.086 -0.491 - 4TET C87 156 1.274 3.324 -0.242 - 4TET C88 157 1.355 3.250 -0.332 - 4TET H58 158 1.454 3.499 -0.547 - 4TET H59 159 1.316 3.636 -0.376 - 4TET H60 160 0.909 3.578 0.015 - 4TET H61 161 1.045 3.972 0.049 - 4TET H62 162 1.105 3.933 0.211 - 4TET H63 163 0.936 3.967 0.201 - 4TET H64 164 1.250 3.834 0.013 - 4TET H65 165 1.348 3.697 -0.158 - 4TET H66 166 0.926 3.348 0.059 - 4TET H67 167 0.794 3.142 0.011 - 4TET H68 168 0.748 3.085 -0.218 - 4TET H69 169 1.004 3.411 -0.358 - 4TET H70 170 0.865 3.277 -0.519 - 4TET H71 171 0.658 3.126 -0.380 - 4TET H72 172 0.945 3.062 -0.598 - 4TET H73 173 0.938 2.988 -0.443 - 4TET H74 174 1.047 3.125 -0.470 - 4TET H75 175 1.227 3.273 -0.159 - 4TET H76 176 1.362 3.147 -0.298 - 5CAP C89 177 1.202 2.492 -0.041 - 5CAP O9 178 1.240 2.601 0.038 - 5CAP H77 179 1.293 2.453 -0.088 - 5CAP H78 180 1.134 2.529 -0.118 - 5CAP H79 181 1.149 2.414 0.017 - 6CAP C90 182 0.485 3.212 -0.842 - 6CAP C91 183 0.633 3.176 -0.810 - 6CAP C92 184 0.719 3.247 -0.912 - 6CAP C93 185 0.663 3.028 -0.830 - 6CAP O10 186 0.680 3.220 -0.685 - 6CAP C94 187 0.637 3.157 -0.576 - 6CAP O11 188 0.537 3.093 -0.562 - 6CAP H80 189 0.450 3.157 -0.930 - 6CAP H81 190 0.472 3.316 -0.876 - 6CAP H82 191 0.425 3.190 -0.753 - 6CAP H83 192 0.715 3.356 -0.899 - 6CAP H84 193 0.695 3.223 -1.016 - 6CAP H85 194 0.822 3.211 -0.902 - 6CAP H86 195 0.606 2.965 -0.762 - 6CAP H87 196 0.641 3.011 -0.936 - 6CAP H88 197 0.770 3.008 -0.815 - 4.36966 4.36966 4.36966 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168000.0 - 197 - 1TET C1 1 1.500 2.308 0.460 - 1TET O1 2 1.594 2.248 0.513 - 1TET C2 3 1.446 2.420 0.535 - 1TET C3 4 1.528 2.510 0.600 - 1TET C4 5 1.477 2.628 0.664 - 1TET C5 6 1.335 2.656 0.658 - 1TET C6 7 1.275 2.781 0.718 - 1TET C7 8 1.182 2.869 0.658 - 1TET C8 9 1.125 2.966 0.739 - 1TET C9 10 1.159 2.987 0.871 - 1TET O2 11 1.115 3.102 0.936 - 1TET C10 12 1.138 3.123 1.080 - 1TET C11 13 1.254 2.897 0.927 - 1TET C12 14 1.311 2.799 0.852 - 1TET C13 15 1.145 2.854 0.516 - 1TET C14 16 1.008 2.848 0.488 - 1TET C15 17 0.980 2.840 0.352 - 1TET C16 18 1.069 2.855 0.250 - 1TET C17 19 1.211 2.868 0.283 - 1TET C18 20 1.241 2.867 0.417 - 1TET C19 21 1.320 2.880 0.174 - 1TET N1 22 1.441 2.810 0.202 - 1TET C20 23 1.362 3.022 0.153 - 1TET C21 24 1.257 2.570 0.577 - 1TET C22 25 1.307 2.450 0.517 - 1TET H1 26 1.635 2.491 0.611 - 1TET H2 27 1.540 2.690 0.726 - 1TET H3 28 1.065 3.042 0.689 - 1TET H4 29 1.110 3.040 1.147 - 1TET H5 30 1.081 3.213 1.105 - 1TET H6 31 1.243 3.146 1.097 - 1TET H7 32 1.300 2.905 1.024 - 1TET H8 33 1.385 2.737 0.903 - 1TET H9 34 0.936 2.842 0.569 - 1TET H10 35 0.877 2.829 0.320 - 1TET H11 36 1.052 2.852 0.143 - 1TET H12 37 1.345 2.879 0.449 - 1TET H13 38 1.278 2.841 0.081 - 1TET H14 39 1.507 2.857 0.266 - 1TET H15 40 1.418 3.071 0.234 - 1TET H16 41 1.275 3.084 0.128 - 1TET H17 42 1.420 3.026 0.060 - 1TET H18 43 1.151 2.579 0.559 - 1TET H19 44 1.246 2.377 0.466 - 2TET C23 45 1.477 2.686 0.157 - 2TET O3 46 1.390 2.628 0.089 - 2TET C24 47 1.600 2.620 0.209 - 2TET C25 48 1.688 2.694 0.294 - 2TET C26 49 1.810 2.644 0.335 - 2TET C27 50 1.835 2.514 0.306 - 2TET C28 51 1.962 2.452 0.352 - 2TET C29 52 2.090 2.502 0.312 - 2TET C30 53 2.206 2.449 0.378 - 2TET C31 54 2.196 2.350 0.478 - 2TET O4 55 2.313 2.292 0.530 - 2TET C32 56 2.441 2.319 0.464 - 2TET C33 57 2.070 2.303 0.513 - 2TET C34 58 1.953 2.349 0.447 - 2TET C35 59 2.106 2.607 0.211 - 2TET C36 60 2.193 2.716 0.239 - 2TET C37 61 2.205 2.822 0.148 - 2TET C38 62 2.148 2.814 0.026 - 2TET C39 63 2.074 2.701 -0.017 - 2TET C40 64 2.045 2.599 0.082 - 2TET C41 65 2.039 2.687 -0.159 - 2TET N2 66 1.892 2.674 -0.179 - 2TET C42 67 2.118 2.560 -0.211 - 2TET C43 68 1.749 2.435 0.229 - 2TET C44 69 1.632 2.489 0.178 - 2TET H20 70 1.666 2.796 0.322 - 2TET H21 71 1.876 2.695 0.404 - 2TET H22 72 2.303 2.473 0.335 - 2TET H23 73 2.524 2.258 0.500 - 2TET H24 74 2.467 2.424 0.477 - 2TET H25 75 2.436 2.293 0.358 - 2TET H26 76 2.056 2.231 0.592 - 2TET H27 77 1.855 2.311 0.474 - 2TET H28 78 2.250 2.720 0.332 - 2TET H29 79 2.261 2.912 0.174 - 2TET H30 80 2.184 2.883 -0.050 - 2TET H31 81 1.997 2.507 0.053 - 2TET H32 82 2.073 2.769 -0.222 - 2TET H33 83 1.832 2.625 -0.112 - 2TET H34 84 2.223 2.567 -0.180 - 2TET H35 85 2.123 2.557 -0.320 - 2TET H36 86 2.073 2.469 -0.173 - 2TET H37 87 1.769 2.330 0.214 - 2TET H38 88 1.569 2.425 0.120 - 3TET C45 89 1.834 2.703 -0.306 - 3TET O5 90 1.904 2.754 -0.393 - 3TET C46 91 1.690 2.681 -0.327 - 3TET C47 92 1.597 2.690 -0.224 - 3TET C48 93 1.457 2.678 -0.246 - 3TET C49 94 1.409 2.654 -0.373 - 3TET C50 95 1.270 2.621 -0.388 - 3TET C51 96 1.191 2.687 -0.484 - 3TET C52 97 1.061 2.650 -0.508 - 3TET C53 98 1.001 2.549 -0.436 - 3TET O6 99 0.866 2.531 -0.459 - 3TET C54 100 0.801 2.427 -0.385 - 3TET C55 101 1.077 2.488 -0.329 - 3TET C56 102 1.208 2.523 -0.305 - 3TET C57 103 1.238 2.805 -0.569 - 3TET C58 104 1.207 2.815 -0.699 - 3TET C59 105 1.244 2.930 -0.778 - 3TET C60 106 1.294 3.042 -0.709 - 3TET C61 107 1.316 3.037 -0.569 - 3TET C62 108 1.284 2.919 -0.504 - 3TET C63 109 1.378 3.150 -0.485 - 3TET N3 110 1.320 3.280 -0.518 - 3TET C64 111 1.534 3.166 -0.505 - 3TET C65 112 1.504 2.646 -0.476 - 3TET C66 113 1.640 2.660 -0.459 - 3TET H39 114 1.633 2.702 -0.122 - 3TET H40 115 1.388 2.681 -0.163 - 3TET H41 116 1.002 2.706 -0.580 - 3TET H42 117 0.694 2.418 -0.409 - 3TET H43 118 0.808 2.451 -0.278 - 3TET H44 119 0.849 2.330 -0.404 - 3TET H45 120 1.031 2.422 -0.257 - 3TET H46 121 1.267 2.477 -0.227 - 3TET H47 122 1.171 2.728 -0.753 - 3TET H48 123 1.227 2.927 -0.885 - 3TET H49 124 1.315 3.138 -0.758 - 3TET H50 125 1.302 2.905 -0.398 - 3TET H51 126 1.361 3.131 -0.378 - 3TET H52 127 1.388 3.353 -0.541 - 3TET H53 128 1.553 3.228 -0.592 - 3TET H54 129 1.573 3.065 -0.514 - 3TET H55 130 1.579 3.204 -0.412 - 3TET H56 131 1.465 2.621 -0.575 - 3TET H57 132 1.703 2.657 -0.548 - 4TET C67 133 1.205 3.332 -0.453 - 4TET O7 134 1.147 3.268 -0.368 - 4TET C68 135 1.171 3.471 -0.484 - 4TET C69 136 1.092 3.547 -0.389 - 4TET C70 137 1.055 3.680 -0.417 - 4TET C71 138 1.098 3.742 -0.535 - 4TET C72 139 1.042 3.876 -0.571 - 4TET C73 140 1.117 3.982 -0.628 - 4TET C74 141 1.054 4.098 -0.670 - 4TET C75 142 0.916 4.117 -0.653 - 4TET O8 143 0.859 4.233 -0.699 - 4TET C76 144 0.843 4.244 -0.839 - 4TET C77 145 0.842 4.013 -0.607 - 4TET C78 146 0.903 3.896 -0.562 - 4TET C79 147 1.261 3.977 -0.647 - 4TET C80 148 1.318 4.021 -0.772 - 4TET C81 149 1.460 4.021 -0.780 - 4TET C82 150 1.542 3.970 -0.682 - 4TET C83 151 1.486 3.909 -0.569 - 4TET C84 152 1.347 3.923 -0.549 - 4TET C85 153 1.568 3.823 -0.475 - 4TET N4 154 1.526 3.694 -0.511 - 4TET C86 155 1.542 3.838 -0.324 - 4TET C87 156 1.172 3.669 -0.629 - 4TET C88 157 1.210 3.534 -0.598 - 4TET H58 158 1.063 3.494 -0.300 - 4TET H59 159 0.987 3.737 -0.353 - 4TET H60 160 1.118 4.176 -0.711 - 4TET H61 161 0.737 4.249 -0.864 - 4TET H62 162 0.890 4.165 -0.899 - 4TET H63 163 0.882 4.340 -0.873 - 4TET H64 164 0.734 4.024 -0.609 - 4TET H65 165 0.844 3.810 -0.531 - 4TET H66 166 1.258 4.057 -0.855 - 4TET H67 167 1.516 4.059 -0.864 - 4TET H68 168 1.647 3.960 -0.702 - 4TET H69 169 1.299 3.877 -0.463 - 4TET H70 170 1.673 3.842 -0.499 - 4TET H71 171 1.444 3.647 -0.471 - 4TET H72 172 1.444 3.805 -0.293 - 4TET H73 173 1.555 3.942 -0.292 - 4TET H74 174 1.613 3.778 -0.264 - 4TET H75 175 1.208 3.712 -0.721 - 4TET H76 176 1.276 3.484 -0.668 - 5CAP C89 177 1.489 2.143 0.287 - 5CAP O9 178 1.440 2.266 0.344 - 5CAP H77 179 1.497 2.066 0.362 - 5CAP H78 180 1.592 2.162 0.253 - 5CAP H79 181 1.420 2.105 0.211 - 6CAP C90 182 1.854 3.651 -0.857 - 6CAP C91 183 1.728 3.578 -0.799 - 6CAP C92 184 1.789 3.450 -0.739 - 6CAP C93 185 1.622 3.547 -0.900 - 6CAP O10 186 1.666 3.661 -0.698 - 6CAP C94 187 1.575 3.613 -0.615 - 6CAP O11 188 1.521 3.505 -0.611 - 6CAP H80 189 1.826 3.751 -0.896 - 6CAP H81 190 1.898 3.601 -0.943 - 6CAP H82 191 1.937 3.660 -0.787 - 6CAP H83 192 1.842 3.397 -0.818 - 6CAP H84 193 1.715 3.381 -0.697 - 6CAP H85 194 1.854 3.476 -0.654 - 6CAP H86 195 1.541 3.488 -0.856 - 6CAP H87 196 1.584 3.641 -0.939 - 6CAP H88 197 1.662 3.487 -0.982 - 4.34515 4.34515 4.34515 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184000.0 - 197 - 1TET C1 1 1.188 2.544 0.477 - 1TET O1 2 1.192 2.552 0.597 - 1TET C2 3 1.163 2.655 0.384 - 1TET C3 4 1.147 2.784 0.434 - 1TET C4 5 1.113 2.887 0.345 - 1TET C5 6 1.099 2.869 0.210 - 1TET C6 7 1.070 2.987 0.114 - 1TET C7 8 1.131 3.109 0.122 - 1TET C8 9 1.092 3.213 0.026 - 1TET C9 10 0.992 3.193 -0.067 - 1TET O2 11 0.961 3.296 -0.149 - 1TET C10 12 0.835 3.292 -0.213 - 1TET C11 13 0.930 3.069 -0.067 - 1TET C12 14 0.966 2.970 0.026 - 1TET C13 15 1.243 3.153 0.210 - 1TET C14 16 1.237 3.279 0.279 - 1TET C15 17 1.339 3.308 0.370 - 1TET C16 18 1.447 3.216 0.392 - 1TET C17 19 1.453 3.094 0.323 - 1TET C18 20 1.351 3.066 0.228 - 1TET C19 21 1.559 2.991 0.356 - 1TET N1 22 1.643 2.968 0.241 - 1TET C20 23 1.491 2.862 0.413 - 1TET C21 24 1.121 2.740 0.159 - 1TET C22 25 1.152 2.636 0.248 - 1TET H1 26 1.151 2.803 0.541 - 1TET H2 27 1.102 2.983 0.393 - 1TET H3 28 1.142 3.309 0.016 - 1TET H4 29 0.823 3.388 -0.263 - 1TET H5 30 0.752 3.277 -0.143 - 1TET H6 31 0.836 3.218 -0.293 - 1TET H7 32 0.858 3.049 -0.147 - 1TET H8 33 0.921 2.873 0.013 - 1TET H9 34 1.148 3.339 0.265 - 1TET H10 35 1.331 3.401 0.425 - 1TET H11 36 1.526 3.227 0.465 - 1TET H12 37 1.356 2.968 0.181 - 1TET H13 38 1.623 3.033 0.434 - 1TET H14 39 1.626 3.016 0.154 - 1TET H15 40 1.567 2.794 0.454 - 1TET H16 41 1.430 2.813 0.337 - 1TET H17 42 1.423 2.890 0.493 - 1TET H18 43 1.118 2.730 0.050 - 1TET H19 44 1.175 2.542 0.198 - 2TET C23 45 1.772 2.921 0.259 - 2TET O3 46 1.804 2.873 0.368 - 2TET C24 47 1.875 2.935 0.152 - 2TET C25 48 1.834 2.947 0.019 - 2TET C26 49 1.935 2.945 -0.082 - 2TET C27 50 2.072 2.939 -0.051 - 2TET C28 51 2.171 2.922 -0.161 - 2TET C29 52 2.192 2.794 -0.220 - 2TET C30 53 2.288 2.779 -0.322 - 2TET C31 54 2.376 2.889 -0.356 - 2TET O4 55 2.475 2.886 -0.448 - 2TET C32 56 2.510 2.761 -0.511 - 2TET C33 57 2.355 3.009 -0.294 - 2TET C34 58 2.254 3.027 -0.197 - 2TET C35 59 2.120 2.676 -0.179 - 2TET C36 60 2.124 2.624 -0.050 - 2TET C37 61 2.052 2.505 -0.025 - 2TET C38 62 1.985 2.438 -0.130 - 2TET C39 63 1.987 2.486 -0.258 - 2TET C40 64 2.046 2.611 -0.280 - 2TET C41 65 1.918 2.412 -0.370 - 2TET N2 66 1.779 2.408 -0.337 - 2TET C42 67 1.975 2.272 -0.393 - 2TET C43 68 2.111 2.943 0.085 - 2TET C44 69 2.012 2.937 0.189 - 2TET H20 70 1.732 2.958 -0.018 - 2TET H21 71 1.902 2.953 -0.186 - 2TET H22 72 2.306 2.686 -0.376 - 2TET H23 73 2.595 2.773 -0.580 - 2TET H24 74 2.423 2.728 -0.568 - 2TET H25 75 2.530 2.684 -0.436 - 2TET H26 76 2.415 3.093 -0.325 - 2TET H27 77 2.240 3.128 -0.157 - 2TET H28 78 2.192 2.677 0.015 - 2TET H29 79 2.062 2.456 0.071 - 2TET H30 80 1.949 2.339 -0.106 - 2TET H31 81 2.045 2.650 -0.381 - 2TET H32 82 1.931 2.466 -0.464 - 2TET H33 83 1.760 2.426 -0.238 - 2TET H34 84 1.971 2.206 -0.306 - 2TET H35 85 2.075 2.277 -0.436 - 2TET H36 86 1.916 2.221 -0.470 - 2TET H37 87 2.216 2.958 0.107 - 2TET H38 88 2.034 2.941 0.295 - 3TET C45 89 1.678 2.449 -0.427 - 3TET O5 90 1.712 2.498 -0.535 - 3TET C46 91 1.536 2.451 -0.384 - 3TET C47 92 1.438 2.499 -0.474 - 3TET C48 93 1.305 2.501 -0.434 - 3TET C49 94 1.266 2.467 -0.304 - 3TET C50 95 1.121 2.472 -0.258 - 3TET C51 96 1.048 2.592 -0.264 - 3TET C52 97 0.910 2.583 -0.231 - 3TET C53 98 0.849 2.461 -0.180 - 3TET O6 99 0.711 2.465 -0.154 - 3TET C54 100 0.656 2.361 -0.076 - 3TET C55 101 0.934 2.355 -0.154 - 3TET C56 102 1.066 2.357 -0.205 - 3TET C57 103 1.101 2.723 -0.307 - 3TET C58 104 1.037 2.805 -0.399 - 3TET C59 105 1.097 2.928 -0.434 - 3TET C60 106 1.207 2.975 -0.367 - 3TET C61 107 1.277 2.901 -0.274 - 3TET C62 108 1.217 2.777 -0.241 - 3TET C63 109 1.394 2.951 -0.195 - 3TET N3 110 1.367 3.088 -0.154 - 3TET C64 111 1.510 2.940 -0.296 - 3TET C65 112 1.365 2.425 -0.215 - 3TET C66 113 1.493 2.409 -0.259 - 3TET H39 114 1.457 2.535 -0.574 - 3TET H40 115 1.223 2.534 -0.497 - 3TET H41 116 0.843 2.665 -0.250 - 3TET H42 117 0.547 2.361 -0.078 - 3TET H43 118 0.691 2.364 0.027 - 3TET H44 119 0.686 2.259 -0.107 - 3TET H45 120 0.904 2.269 -0.096 - 3TET H46 121 1.129 2.270 -0.189 - 3TET H47 122 0.946 2.765 -0.444 - 3TET H48 123 1.049 2.996 -0.504 - 3TET H49 124 1.257 3.068 -0.392 - 3TET H50 125 1.262 2.717 -0.162 - 3TET H51 126 1.421 2.894 -0.105 - 3TET H52 127 1.270 3.119 -0.156 - 3TET H53 128 1.499 3.012 -0.377 - 3TET H54 129 1.499 2.842 -0.343 - 3TET H55 130 1.609 2.953 -0.249 - 3TET H56 131 1.359 2.392 -0.112 - 3TET H57 132 1.569 2.360 -0.197 - 4TET C67 133 1.454 3.169 -0.086 - 4TET O7 134 1.551 3.122 -0.033 - 4TET C68 135 1.426 3.318 -0.071 - 4TET C69 136 1.334 3.396 -0.158 - 4TET C70 137 1.294 3.526 -0.119 - 4TET C71 138 1.348 3.588 -0.006 - 4TET C72 139 1.304 3.717 0.043 - 4TET C73 140 1.305 3.836 -0.036 - 4TET C74 141 1.254 3.956 0.025 - 4TET C75 142 1.206 3.966 0.154 - 4TET O8 143 1.149 4.085 0.190 - 4TET C76 144 1.049 4.084 0.289 - 4TET C77 145 1.194 3.842 0.225 - 4TET C78 146 1.249 3.723 0.177 - 4TET C79 147 1.350 3.839 -0.175 - 4TET C80 148 1.273 3.908 -0.269 - 4TET C81 149 1.294 3.897 -0.408 - 4TET C82 150 1.404 3.826 -0.453 - 4TET C83 151 1.488 3.762 -0.364 - 4TET C84 152 1.464 3.767 -0.226 - 4TET C85 153 1.597 3.668 -0.420 - 4TET N4 154 1.549 3.537 -0.387 - 4TET C86 155 1.731 3.703 -0.364 - 4TET C87 156 1.452 3.524 0.064 - 4TET C88 157 1.486 3.394 0.032 - 4TET H58 158 1.283 3.350 -0.242 - 4TET H59 159 1.222 3.577 -0.182 - 4TET H60 160 1.269 4.046 -0.035 - 4TET H61 161 1.103 4.063 0.383 - 4TET H62 162 0.979 4.002 0.269 - 4TET H63 163 0.997 4.178 0.302 - 4TET H64 164 1.137 3.836 0.317 - 4TET H65 165 1.234 3.633 0.236 - 4TET H66 166 1.185 3.963 -0.240 - 4TET H67 167 1.231 3.944 -0.483 - 4TET H68 168 1.418 3.813 -0.560 - 4TET H69 169 1.525 3.723 -0.149 - 4TET H70 170 1.612 3.674 -0.528 - 4TET H71 171 1.523 3.520 -0.289 - 4TET H72 172 1.744 3.697 -0.255 - 4TET H73 173 1.755 3.807 -0.387 - 4TET H74 174 1.804 3.636 -0.412 - 4TET H75 175 1.493 3.572 0.153 - 4TET H76 176 1.545 3.344 0.108 - 5CAP C89 177 1.211 2.306 0.481 - 5CAP O9 178 1.205 2.428 0.408 - 5CAP H77 179 1.131 2.299 0.556 - 5CAP H78 180 1.302 2.295 0.539 - 5CAP H79 181 1.206 2.224 0.411 - 6CAP C90 182 1.501 3.263 -0.718 - 6CAP C91 183 1.635 3.325 -0.670 - 6CAP C92 184 1.718 3.378 -0.783 - 6CAP C93 185 1.723 3.218 -0.608 - 6CAP O10 186 1.621 3.439 -0.585 - 6CAP C94 187 1.559 3.429 -0.464 - 6CAP O11 188 1.507 3.326 -0.422 - 6CAP H80 189 1.431 3.226 -0.642 - 6CAP H81 190 1.511 3.179 -0.788 - 6CAP H82 191 1.442 3.344 -0.763 - 6CAP H83 192 1.825 3.389 -0.762 - 6CAP H84 193 1.680 3.471 -0.827 - 6CAP H85 194 1.718 3.304 -0.863 - 6CAP H86 195 1.769 3.157 -0.684 - 6CAP H87 196 1.800 3.268 -0.549 - 6CAP H88 197 1.664 3.154 -0.541 - 4.33462 4.33462 4.33462 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188000.0 - 197 - 1TET C1 1 0.992 2.620 -0.007 - 1TET O1 2 0.931 2.536 0.066 - 1TET C2 3 0.996 2.764 0.042 - 1TET C3 4 0.980 2.793 0.179 - 1TET C4 5 0.999 2.921 0.229 - 1TET C5 6 1.031 3.029 0.141 - 1TET C6 7 1.058 3.168 0.189 - 1TET C7 8 1.137 3.192 0.305 - 1TET C8 9 1.160 3.329 0.336 - 1TET C9 10 1.099 3.437 0.271 - 1TET O2 11 1.119 3.562 0.324 - 1TET C10 12 1.030 3.668 0.276 - 1TET C11 13 1.022 3.411 0.163 - 1TET C12 14 1.002 3.279 0.122 - 1TET C13 15 1.197 3.087 0.388 - 1TET C14 16 1.195 3.096 0.530 - 1TET C15 17 1.244 2.989 0.609 - 1TET C16 18 1.313 2.886 0.547 - 1TET C17 19 1.328 2.882 0.406 - 1TET C18 20 1.270 2.981 0.332 - 1TET C19 21 1.409 2.778 0.344 - 1TET N1 22 1.527 2.829 0.262 - 1TET C20 23 1.322 2.700 0.239 - 1TET C21 24 1.050 3.003 0.003 - 1TET C22 25 1.027 2.875 -0.047 - 1TET H1 26 0.970 2.709 0.248 - 1TET H2 27 0.992 2.940 0.336 - 1TET H3 28 1.227 3.358 0.417 - 1TET H4 29 1.045 3.760 0.334 - 1TET H5 30 0.924 3.644 0.291 - 1TET H6 31 1.029 3.681 0.168 - 1TET H7 32 0.971 3.494 0.116 - 1TET H8 33 0.938 3.263 0.037 - 1TET H9 34 1.143 3.175 0.585 - 1TET H10 35 1.228 2.990 0.716 - 1TET H11 36 1.355 2.812 0.615 - 1TET H12 37 1.279 2.976 0.224 - 1TET H13 38 1.447 2.712 0.423 - 1TET H14 39 1.502 2.860 0.168 - 1TET H15 40 1.383 2.634 0.177 - 1TET H16 41 1.269 2.767 0.171 - 1TET H17 42 1.246 2.641 0.291 - 1TET H18 43 1.077 3.084 -0.062 - 1TET H19 44 1.055 2.855 -0.150 - 2TET C23 45 1.660 2.852 0.305 - 2TET O3 46 1.689 2.836 0.421 - 2TET C24 47 1.771 2.884 0.206 - 2TET C25 48 1.767 2.856 0.067 - 2TET C26 49 1.864 2.890 -0.027 - 2TET C27 50 1.977 2.946 0.018 - 2TET C28 51 2.073 2.982 -0.082 - 2TET C29 52 2.122 2.895 -0.185 - 2TET C30 53 2.214 2.943 -0.281 - 2TET C31 54 2.267 3.070 -0.276 - 2TET O4 55 2.362 3.093 -0.374 - 2TET C32 56 2.421 3.227 -0.374 - 2TET C33 57 2.230 3.150 -0.172 - 2TET C34 58 2.133 3.106 -0.077 - 2TET C35 59 2.090 2.749 -0.180 - 2TET C36 60 2.110 2.680 -0.069 - 2TET C37 61 2.062 2.549 -0.051 - 2TET C38 62 2.016 2.482 -0.167 - 2TET C39 63 2.010 2.545 -0.290 - 2TET C40 64 2.030 2.684 -0.290 - 2TET C41 65 1.969 2.476 -0.420 - 2TET N2 66 1.825 2.471 -0.428 - 2TET C42 67 2.028 2.330 -0.432 - 2TET C43 68 1.991 2.975 0.157 - 2TET C44 69 1.888 2.948 0.252 - 2TET H20 70 1.678 2.806 0.027 - 2TET H21 71 1.850 2.873 -0.134 - 2TET H22 72 2.254 2.877 -0.356 - 2TET H23 73 2.355 3.306 -0.413 - 2TET H24 74 2.504 3.217 -0.444 - 2TET H25 75 2.465 3.252 -0.277 - 2TET H26 76 2.279 3.247 -0.167 - 2TET H27 77 2.118 3.171 0.008 - 2TET H28 78 2.151 2.720 0.024 - 2TET H29 79 2.068 2.504 0.048 - 2TET H30 80 1.990 2.377 -0.159 - 2TET H31 81 2.010 2.731 -0.386 - 2TET H32 82 2.010 2.527 -0.507 - 2TET H33 83 1.782 2.403 -0.364 - 2TET H34 84 1.967 2.263 -0.371 - 2TET H35 85 2.125 2.315 -0.384 - 2TET H36 86 2.024 2.300 -0.536 - 2TET H37 87 2.082 3.029 0.182 - 2TET H38 88 1.904 2.968 0.357 - 3TET C45 89 1.748 2.556 -0.507 - 3TET O5 90 1.805 2.639 -0.573 - 3TET C46 91 1.601 2.541 -0.516 - 3TET C47 92 1.516 2.616 -0.602 - 3TET C48 93 1.385 2.586 -0.618 - 3TET C49 94 1.324 2.493 -0.535 - 3TET C50 95 1.172 2.477 -0.540 - 3TET C51 96 1.082 2.588 -0.528 - 3TET C52 97 0.951 2.567 -0.545 - 3TET C53 98 0.898 2.441 -0.570 - 3TET O6 99 0.756 2.438 -0.586 - 3TET C54 100 0.691 2.313 -0.620 - 3TET C55 101 0.986 2.333 -0.578 - 3TET C56 102 1.124 2.347 -0.550 - 3TET C57 103 1.132 2.729 -0.496 - 3TET C58 104 1.107 2.839 -0.576 - 3TET C59 105 1.158 2.967 -0.547 - 3TET C60 106 1.236 2.982 -0.428 - 3TET C61 107 1.272 2.868 -0.351 - 3TET C62 108 1.216 2.747 -0.382 - 3TET C63 109 1.369 2.892 -0.241 - 3TET N3 110 1.350 3.018 -0.170 - 3TET C64 111 1.501 2.891 -0.313 - 3TET C65 112 1.405 2.419 -0.442 - 3TET C66 113 1.540 2.442 -0.433 - 3TET H39 114 1.563 2.680 -0.677 - 3TET H40 115 1.329 2.635 -0.697 - 3TET H41 116 0.885 2.652 -0.532 - 3TET H42 117 0.687 2.288 -0.726 - 3TET H43 118 0.585 2.320 -0.591 - 3TET H44 119 0.728 2.232 -0.557 - 3TET H45 120 0.948 2.232 -0.597 - 3TET H46 121 1.188 2.261 -0.556 - 3TET H47 122 1.040 2.822 -0.660 - 3TET H48 123 1.137 3.057 -0.605 - 3TET H49 124 1.266 3.079 -0.394 - 3TET H50 125 1.250 2.663 -0.320 - 3TET H51 126 1.360 2.804 -0.176 - 3TET H52 127 1.337 3.101 -0.227 - 3TET H53 128 1.511 2.811 -0.388 - 3TET H54 129 1.582 2.887 -0.240 - 3TET H55 130 1.505 2.983 -0.373 - 3TET H56 131 1.357 2.347 -0.376 - 3TET H57 132 1.592 2.398 -0.349 - 4TET C67 133 1.410 3.032 -0.048 - 4TET O7 134 1.441 2.935 0.021 - 4TET C68 135 1.427 3.165 0.014 - 4TET C69 136 1.338 3.276 -0.013 - 4TET C70 137 1.348 3.395 0.061 - 4TET C71 138 1.451 3.415 0.155 - 4TET C72 139 1.466 3.544 0.232 - 4TET C73 140 1.481 3.673 0.176 - 4TET C74 141 1.491 3.780 0.269 - 4TET C75 142 1.500 3.763 0.408 - 4TET O8 143 1.520 3.872 0.482 - 4TET C76 144 1.598 3.847 0.597 - 4TET C77 145 1.492 3.630 0.461 - 4TET C78 146 1.468 3.525 0.371 - 4TET C79 147 1.478 3.714 0.035 - 4TET C80 148 1.407 3.835 -0.006 - 4TET C81 149 1.406 3.870 -0.139 - 4TET C82 150 1.458 3.785 -0.243 - 4TET C83 151 1.522 3.664 -0.200 - 4TET C84 152 1.525 3.632 -0.062 - 4TET C85 153 1.591 3.575 -0.299 - 4TET N4 154 1.523 3.446 -0.292 - 4TET C86 155 1.743 3.553 -0.275 - 4TET C87 156 1.541 3.310 0.175 - 4TET C88 157 1.526 3.183 0.110 - 4TET H58 158 1.252 3.252 -0.073 - 4TET H59 159 1.284 3.481 0.041 - 4TET H60 160 1.500 3.884 0.241 - 4TET H61 161 1.668 3.767 0.570 - 4TET H62 162 1.534 3.822 0.681 - 4TET H63 163 1.662 3.931 0.626 - 4TET H64 164 1.494 3.619 0.570 - 4TET H65 165 1.450 3.424 0.407 - 4TET H66 166 1.355 3.897 0.065 - 4TET H67 167 1.353 3.962 -0.165 - 4TET H68 168 1.455 3.807 -0.349 - 4TET H69 169 1.584 3.545 -0.034 - 4TET H70 170 1.583 3.612 -0.402 - 4TET H71 171 1.466 3.433 -0.208 - 4TET H72 172 1.791 3.651 -0.267 - 4TET H73 173 1.789 3.497 -0.356 - 4TET H74 174 1.755 3.499 -0.180 - 4TET H75 175 1.619 3.319 0.250 - 4TET H76 176 1.596 3.102 0.133 - 5CAP C89 177 1.076 2.447 -0.146 - 5CAP O9 178 1.068 2.586 -0.118 - 5CAP H77 179 1.112 2.391 -0.059 - 5CAP H78 180 1.150 2.422 -0.222 - 5CAP H79 181 0.979 2.406 -0.177 - 6CAP C90 182 1.344 3.361 -0.651 - 6CAP C91 183 1.493 3.315 -0.627 - 6CAP C92 184 1.562 3.362 -0.759 - 6CAP C93 185 1.502 3.167 -0.612 - 6CAP O10 186 1.546 3.374 -0.509 - 6CAP C94 187 1.472 3.377 -0.399 - 6CAP O11 188 1.386 3.299 -0.362 - 6CAP H80 189 1.336 3.470 -0.639 - 6CAP H81 190 1.267 3.316 -0.588 - 6CAP H82 191 1.312 3.332 -0.751 - 6CAP H83 192 1.663 3.321 -0.755 - 6CAP H84 193 1.564 3.471 -0.749 - 6CAP H85 194 1.503 3.325 -0.844 - 6CAP H86 195 1.446 3.135 -0.524 - 6CAP H87 196 1.468 3.111 -0.700 - 6CAP H88 197 1.607 3.138 -0.599 - 4.35095 4.35095 4.35095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192000.0 - 197 - 1TET C1 1 0.577 2.633 0.348 - 1TET O1 2 0.550 2.718 0.429 - 1TET C2 3 0.694 2.542 0.370 - 1TET C3 4 0.732 2.438 0.285 - 1TET C4 5 0.833 2.349 0.327 - 1TET C5 6 0.900 2.351 0.446 - 1TET C6 7 0.998 2.248 0.492 - 1TET C7 8 1.119 2.279 0.555 - 1TET C8 9 1.200 2.173 0.605 - 1TET C9 10 1.167 2.039 0.579 - 1TET O2 11 1.265 1.943 0.617 - 1TET C10 12 1.252 1.813 0.560 - 1TET C11 13 1.043 2.013 0.511 - 1TET C12 14 0.964 2.113 0.467 - 1TET C13 15 1.170 2.417 0.556 - 1TET C14 16 1.231 2.473 0.671 - 1TET C15 17 1.273 2.605 0.677 - 1TET C16 18 1.257 2.687 0.566 - 1TET C17 19 1.205 2.641 0.447 - 1TET C18 20 1.163 2.503 0.443 - 1TET C19 21 1.182 2.727 0.327 - 1TET N1 22 1.300 2.791 0.278 - 1TET C20 23 1.078 2.837 0.373 - 1TET C21 24 0.862 2.459 0.526 - 1TET C22 25 0.758 2.547 0.491 - 1TET H1 26 0.679 2.422 0.192 - 1TET H2 27 0.849 2.264 0.260 - 1TET H3 28 1.293 2.191 0.661 - 1TET H4 29 1.167 1.759 0.602 - 1TET H5 30 1.338 1.751 0.587 - 1TET H6 31 1.242 1.811 0.451 - 1TET H7 32 1.009 1.913 0.487 - 1TET H8 33 0.866 2.085 0.428 - 1TET H9 34 1.236 2.411 0.760 - 1TET H10 35 1.304 2.648 0.771 - 1TET H11 36 1.286 2.791 0.579 - 1TET H12 37 1.119 2.465 0.351 - 1TET H13 38 1.143 2.664 0.246 - 1TET H14 39 1.357 2.849 0.340 - 1TET H15 40 0.979 2.795 0.393 - 1TET H16 41 1.061 2.919 0.304 - 1TET H17 42 1.111 2.886 0.465 - 1TET H18 43 0.915 2.469 0.620 - 1TET H19 44 0.729 2.624 0.561 - 2TET C23 45 1.360 2.756 0.154 - 2TET O3 46 1.308 2.686 0.069 - 2TET C24 47 1.503 2.784 0.129 - 2TET C25 48 1.551 2.796 -0.004 - 2TET C26 49 1.698 2.807 -0.026 - 2TET C27 50 1.788 2.811 0.082 - 2TET C28 51 1.934 2.828 0.061 - 2TET C29 52 2.015 2.919 0.132 - 2TET C30 53 2.147 2.939 0.094 - 2TET C31 54 2.209 2.868 -0.004 - 2TET O4 55 2.335 2.905 -0.035 - 2TET C32 56 2.392 2.863 -0.155 - 2TET C33 57 2.136 2.763 -0.074 - 2TET C34 58 2.001 2.757 -0.036 - 2TET C35 59 1.964 3.007 0.235 - 2TET C36 60 2.022 3.011 0.365 - 2TET C37 61 1.980 3.102 0.463 - 2TET C38 62 1.879 3.197 0.434 - 2TET C39 63 1.815 3.194 0.303 - 2TET C40 64 1.858 3.094 0.212 - 2TET C41 65 1.701 3.288 0.285 - 2TET N2 66 1.610 3.240 0.179 - 2TET C42 67 1.757 3.420 0.250 - 2TET C43 68 1.730 2.804 0.210 - 2TET C44 69 1.596 2.786 0.234 - 2TET H20 70 1.484 2.806 -0.090 - 2TET H21 71 1.736 2.839 -0.122 - 2TET H22 72 2.211 3.015 0.137 - 2TET H23 73 2.499 2.884 -0.156 - 2TET H24 74 2.333 2.908 -0.236 - 2TET H25 75 2.381 2.756 -0.178 - 2TET H26 76 2.183 2.706 -0.154 - 2TET H27 77 1.942 2.670 -0.065 - 2TET H28 78 2.099 2.935 0.377 - 2TET H29 79 2.022 3.092 0.562 - 2TET H30 80 1.848 3.274 0.503 - 2TET H31 81 1.809 3.091 0.115 - 2TET H32 82 1.642 3.303 0.376 - 2TET H33 83 1.628 3.274 0.084 - 2TET H34 84 1.675 3.492 0.247 - 2TET H35 85 1.805 3.434 0.153 - 2TET H36 86 1.828 3.458 0.326 - 2TET H37 87 1.796 2.802 0.297 - 2TET H38 88 1.566 2.769 0.337 - 3TET C45 89 1.502 3.156 0.193 - 3TET O5 90 1.469 3.109 0.305 - 3TET C46 91 1.414 3.121 0.078 - 3TET C47 92 1.456 3.124 -0.058 - 3TET C48 93 1.368 3.104 -0.167 - 3TET C49 94 1.234 3.074 -0.139 - 3TET C50 95 1.138 3.062 -0.246 - 3TET C51 96 1.162 2.991 -0.370 - 3TET C52 97 1.065 3.010 -0.477 - 3TET C53 98 0.946 3.083 -0.461 - 3TET O6 99 0.858 3.089 -0.561 - 3TET C54 100 0.742 3.178 -0.559 - 3TET C55 101 0.930 3.145 -0.337 - 3TET C56 102 1.023 3.137 -0.228 - 3TET C57 103 1.277 2.909 -0.397 - 3TET C58 104 1.313 2.804 -0.313 - 3TET C59 105 1.427 2.725 -0.333 - 3TET C60 106 1.500 2.760 -0.450 - 3TET C61 107 1.465 2.857 -0.539 - 3TET C62 108 1.352 2.936 -0.514 - 3TET C63 109 1.552 2.894 -0.662 - 3TET N3 110 1.603 3.029 -0.650 - 3TET C64 111 1.473 2.876 -0.788 - 3TET C65 112 1.190 3.060 -0.008 - 3TET C66 113 1.274 3.086 0.103 - 3TET H39 114 1.560 3.145 -0.079 - 3TET H40 115 1.410 3.117 -0.266 - 3TET H41 116 1.085 2.970 -0.576 - 3TET H42 117 0.710 3.192 -0.663 - 3TET H43 118 0.774 3.275 -0.522 - 3TET H44 119 0.664 3.131 -0.498 - 3TET H45 120 0.851 3.219 -0.335 - 3TET H46 121 0.993 3.199 -0.144 - 3TET H47 122 1.262 2.793 -0.218 - 3TET H48 123 1.462 2.648 -0.265 - 3TET H49 124 1.591 2.704 -0.470 - 3TET H50 125 1.320 3.016 -0.578 - 3TET H51 126 1.637 2.824 -0.667 - 3TET H52 127 1.537 3.099 -0.614 - 3TET H53 128 1.528 2.903 -0.878 - 3TET H54 129 1.393 2.951 -0.788 - 3TET H55 130 1.439 2.773 -0.797 - 3TET H56 131 1.092 3.019 0.012 - 3TET H57 132 1.242 3.072 0.205 - 4TET C67 133 1.734 3.062 -0.669 - 4TET O7 134 1.811 2.972 -0.703 - 4TET C68 135 1.794 3.193 -0.637 - 4TET C69 136 1.921 3.216 -0.684 - 4TET C70 137 1.995 3.330 -0.662 - 4TET C71 138 1.937 3.434 -0.579 - 4TET C72 139 2.011 3.565 -0.544 - 4TET C73 140 1.948 3.693 -0.536 - 4TET C74 141 2.025 3.799 -0.497 - 4TET C75 142 2.161 3.791 -0.474 - 4TET O8 143 2.234 3.905 -0.437 - 4TET C76 144 2.352 3.914 -0.521 - 4TET C77 145 2.224 3.662 -0.474 - 4TET C78 146 2.146 3.552 -0.512 - 4TET C79 147 1.808 3.716 -0.579 - 4TET C80 148 1.719 3.799 -0.506 - 4TET C81 149 1.585 3.820 -0.546 - 4TET C82 150 1.541 3.757 -0.660 - 4TET C83 151 1.622 3.667 -0.737 - 4TET C84 152 1.754 3.649 -0.693 - 4TET C85 153 1.571 3.591 -0.853 - 4TET N4 154 1.564 3.454 -0.810 - 4TET C86 155 1.657 3.622 -0.974 - 4TET C87 156 1.810 3.411 -0.525 - 4TET C88 157 1.737 3.293 -0.556 - 4TET H58 158 1.960 3.146 -0.758 - 4TET H59 159 2.097 3.338 -0.698 - 4TET H60 160 1.982 3.899 -0.492 - 4TET H61 161 2.360 4.014 -0.564 - 4TET H62 162 2.368 3.847 -0.605 - 4TET H63 163 2.437 3.899 -0.453 - 4TET H64 164 2.330 3.648 -0.459 - 4TET H65 165 2.195 3.456 -0.516 - 4TET H66 166 1.755 3.837 -0.411 - 4TET H67 167 1.514 3.874 -0.483 - 4TET H68 168 1.437 3.770 -0.690 - 4TET H69 169 1.812 3.572 -0.743 - 4TET H70 170 1.467 3.620 -0.872 - 4TET H71 171 1.619 3.387 -0.864 - 4TET H72 172 1.611 3.575 -1.061 - 4TET H73 173 1.751 3.568 -0.960 - 4TET H74 174 1.673 3.730 -0.983 - 4TET H75 175 1.766 3.486 -0.460 - 4TET H76 176 1.641 3.272 -0.510 - 5CAP C89 177 0.388 2.684 0.216 - 5CAP O9 178 0.502 2.602 0.233 - 5CAP H77 179 0.332 2.684 0.311 - 5CAP H78 180 0.325 2.649 0.133 - 5CAP H79 181 0.417 2.787 0.199 - 6CAP C90 182 1.197 3.393 -0.564 - 6CAP C91 183 1.331 3.455 -0.523 - 6CAP C92 184 1.397 3.355 -0.426 - 6CAP C93 185 1.293 3.583 -0.451 - 6CAP O10 186 1.406 3.499 -0.639 - 6CAP C94 187 1.475 3.408 -0.717 - 6CAP O11 188 1.450 3.285 -0.722 - 6CAP H80 189 1.211 3.294 -0.611 - 6CAP H81 190 1.145 3.447 -0.643 - 6CAP H82 191 1.133 3.387 -0.476 - 6CAP H83 192 1.416 3.255 -0.468 - 6CAP H84 193 1.348 3.337 -0.330 - 6CAP H85 194 1.494 3.395 -0.397 - 6CAP H86 195 1.387 3.640 -0.441 - 6CAP H87 196 1.227 3.642 -0.515 - 6CAP H88 197 1.247 3.563 -0.354 - 4.35195 4.35195 4.35195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194000.0 - 197 - 1TET C1 1 0.975 2.636 -0.001 - 1TET O1 2 0.889 2.573 0.059 - 1TET C2 3 1.012 2.763 0.051 - 1TET C3 4 0.953 2.805 0.173 - 1TET C4 5 0.976 2.936 0.223 - 1TET C5 6 1.051 3.027 0.151 - 1TET C6 7 1.088 3.158 0.216 - 1TET C7 8 1.149 3.166 0.344 - 1TET C8 9 1.169 3.293 0.407 - 1TET C9 10 1.137 3.410 0.337 - 1TET O2 11 1.153 3.529 0.401 - 1TET C10 12 1.146 3.657 0.328 - 1TET C11 13 1.074 3.400 0.211 - 1TET C12 14 1.053 3.275 0.145 - 1TET C13 15 1.193 3.045 0.419 - 1TET C14 16 1.175 3.031 0.557 - 1TET C15 17 1.231 2.923 0.620 - 1TET C16 18 1.295 2.821 0.551 - 1TET C17 19 1.316 2.830 0.411 - 1TET C18 20 1.273 2.947 0.351 - 1TET C19 21 1.397 2.731 0.334 - 1TET N1 22 1.508 2.803 0.268 - 1TET C20 23 1.312 2.654 0.234 - 1TET C21 24 1.099 2.988 0.029 - 1TET C22 25 1.088 2.857 -0.019 - 1TET H1 26 0.897 2.739 0.238 - 1TET H2 27 0.950 2.959 0.326 - 1TET H3 28 1.208 3.300 0.507 - 1TET H4 29 1.184 3.745 0.380 - 1TET H5 30 1.045 3.676 0.292 - 1TET H6 31 1.212 3.637 0.241 - 1TET H7 32 1.029 3.489 0.168 - 1TET H8 33 0.994 3.274 0.054 - 1TET H9 34 1.117 3.102 0.616 - 1TET H10 35 1.240 2.923 0.727 - 1TET H11 36 1.339 2.736 0.601 - 1TET H12 37 1.289 2.957 0.244 - 1TET H13 38 1.444 2.660 0.402 - 1TET H14 39 1.490 2.845 0.177 - 1TET H15 40 1.231 2.601 0.285 - 1TET H16 41 1.364 2.576 0.177 - 1TET H17 42 1.262 2.720 0.163 - 1TET H18 43 1.145 3.069 -0.027 - 1TET H19 44 1.132 2.829 -0.114 - 2TET C23 45 1.639 2.811 0.313 - 2TET O3 46 1.669 2.756 0.421 - 2TET C24 47 1.748 2.860 0.231 - 2TET C25 48 1.731 2.864 0.091 - 2TET C26 49 1.838 2.898 0.007 - 2TET C27 50 1.967 2.924 0.059 - 2TET C28 51 2.090 2.945 -0.024 - 2TET C29 52 2.137 2.854 -0.125 - 2TET C30 53 2.251 2.889 -0.192 - 2TET C31 54 2.326 3.003 -0.172 - 2TET O4 55 2.428 3.045 -0.256 - 2TET C32 56 2.530 3.134 -0.208 - 2TET C33 57 2.283 3.088 -0.072 - 2TET C34 58 2.171 3.061 0.009 - 2TET C35 59 2.078 2.726 -0.155 - 2TET C36 60 2.052 2.634 -0.055 - 2TET C37 61 1.983 2.516 -0.087 - 2TET C38 62 1.953 2.490 -0.227 - 2TET C39 63 1.978 2.586 -0.328 - 2TET C40 64 2.044 2.697 -0.291 - 2TET C41 65 1.940 2.560 -0.473 - 2TET N2 66 1.802 2.524 -0.477 - 2TET C42 67 2.036 2.453 -0.525 - 2TET C43 68 1.979 2.925 0.192 - 2TET C44 69 1.875 2.897 0.281 - 2TET H20 70 1.643 2.818 0.048 - 2TET H21 71 1.818 2.893 -0.100 - 2TET H22 72 2.280 2.826 -0.276 - 2TET H23 73 2.504 3.235 -0.241 - 2TET H24 74 2.618 3.122 -0.272 - 2TET H25 75 2.560 3.136 -0.102 - 2TET H26 76 2.333 3.184 -0.058 - 2TET H27 77 2.131 3.136 0.076 - 2TET H28 78 2.083 2.649 0.047 - 2TET H29 79 1.951 2.438 -0.018 - 2TET H30 80 1.907 2.393 -0.246 - 2TET H31 81 2.046 2.778 -0.362 - 2TET H32 82 1.956 2.653 -0.530 - 2TET H33 83 1.739 2.527 -0.396 - 2TET H34 84 2.038 2.365 -0.461 - 2TET H35 85 2.142 2.480 -0.521 - 2TET H36 86 2.008 2.424 -0.627 - 2TET H37 87 2.078 2.944 0.233 - 2TET H38 88 1.895 2.881 0.386 - 3TET C45 89 1.727 2.535 -0.596 - 3TET O5 90 1.778 2.573 -0.706 - 3TET C46 91 1.582 2.530 -0.581 - 3TET C47 92 1.505 2.616 -0.658 - 3TET C48 93 1.364 2.621 -0.650 - 3TET C49 94 1.299 2.529 -0.567 - 3TET C50 95 1.161 2.517 -0.563 - 3TET C51 96 1.071 2.629 -0.531 - 3TET C52 97 0.936 2.602 -0.512 - 3TET C53 98 0.885 2.471 -0.516 - 3TET O6 99 0.751 2.451 -0.475 - 3TET C54 100 0.718 2.321 -0.421 - 3TET C55 101 0.970 2.373 -0.564 - 3TET C56 102 1.105 2.389 -0.580 - 3TET C57 103 1.128 2.765 -0.497 - 3TET C58 104 1.067 2.874 -0.557 - 3TET C59 105 1.117 3.001 -0.519 - 3TET C60 106 1.217 3.013 -0.422 - 3TET C61 107 1.278 2.904 -0.363 - 3TET C62 108 1.236 2.780 -0.403 - 3TET C63 109 1.389 2.917 -0.261 - 3TET N3 110 1.383 3.043 -0.190 - 3TET C64 111 1.520 2.900 -0.339 - 3TET C65 112 1.375 2.440 -0.487 - 3TET C66 113 1.518 2.450 -0.490 - 3TET H39 114 1.558 2.681 -0.728 - 3TET H40 115 1.301 2.688 -0.710 - 3TET H41 116 0.875 2.686 -0.483 - 3TET H42 117 0.782 2.303 -0.333 - 3TET H43 118 0.725 2.242 -0.497 - 3TET H44 119 0.618 2.315 -0.379 - 3TET H45 120 0.938 2.271 -0.587 - 3TET H46 121 1.163 2.304 -0.612 - 3TET H47 122 0.987 2.854 -0.627 - 3TET H48 123 1.068 3.083 -0.571 - 3TET H49 124 1.249 3.111 -0.388 - 3TET H50 125 1.271 2.692 -0.352 - 3TET H51 126 1.376 2.833 -0.192 - 3TET H52 127 1.414 3.120 -0.250 - 3TET H53 128 1.551 2.988 -0.398 - 3TET H54 129 1.530 2.820 -0.412 - 3TET H55 130 1.603 2.878 -0.272 - 3TET H56 131 1.333 2.356 -0.434 - 3TET H57 132 1.575 2.388 -0.421 - 4TET C67 133 1.434 3.051 -0.067 - 4TET O7 134 1.447 2.949 0.002 - 4TET C68 135 1.452 3.180 -0.003 - 4TET C69 136 1.375 3.296 -0.046 - 4TET C70 137 1.381 3.415 0.028 - 4TET C71 138 1.471 3.436 0.131 - 4TET C72 139 1.478 3.569 0.199 - 4TET C73 140 1.490 3.696 0.139 - 4TET C74 141 1.501 3.812 0.216 - 4TET C75 142 1.501 3.810 0.355 - 4TET O8 143 1.525 3.931 0.417 - 4TET C76 144 1.458 3.941 0.544 - 4TET C77 145 1.492 3.684 0.415 - 4TET C78 146 1.478 3.565 0.341 - 4TET C79 147 1.466 3.709 -0.009 - 4TET C80 148 1.350 3.775 -0.062 - 4TET C81 149 1.322 3.784 -0.196 - 4TET C82 150 1.412 3.726 -0.289 - 4TET C83 151 1.522 3.657 -0.242 - 4TET C84 152 1.548 3.647 -0.103 - 4TET C85 153 1.604 3.583 -0.349 - 4TET N4 154 1.580 3.442 -0.325 - 4TET C86 155 1.751 3.619 -0.325 - 4TET C87 156 1.552 3.329 0.168 - 4TET C88 157 1.537 3.201 0.107 - 4TET H58 158 1.305 3.277 -0.127 - 4TET H59 159 1.310 3.495 0.010 - 4TET H60 160 1.510 3.905 0.161 - 4TET H61 161 1.529 3.910 0.621 - 4TET H62 162 1.368 3.879 0.547 - 4TET H63 163 1.433 4.044 0.567 - 4TET H64 164 1.497 3.665 0.522 - 4TET H65 165 1.477 3.471 0.394 - 4TET H66 166 1.290 3.825 0.013 - 4TET H67 167 1.229 3.838 -0.217 - 4TET H68 168 1.391 3.726 -0.395 - 4TET H69 169 1.638 3.597 -0.068 - 4TET H70 170 1.573 3.612 -0.450 - 4TET H71 171 1.569 3.406 -0.230 - 4TET H72 172 1.760 3.727 -0.315 - 4TET H73 173 1.823 3.599 -0.405 - 4TET H74 174 1.790 3.576 -0.232 - 4TET H75 175 1.624 3.349 0.247 - 4TET H76 176 1.592 3.112 0.137 - 5CAP C89 177 1.002 2.462 -0.164 - 5CAP O9 178 1.045 2.590 -0.110 - 5CAP H77 179 1.043 2.381 -0.104 - 5CAP H78 180 1.040 2.451 -0.267 - 5CAP H79 181 0.893 2.456 -0.167 - 6CAP C90 182 1.331 3.306 -0.656 - 6CAP C91 183 1.494 3.304 -0.656 - 6CAP C92 184 1.533 3.371 -0.785 - 6CAP C93 185 1.551 3.159 -0.660 - 6CAP O10 186 1.554 3.383 -0.548 - 6CAP C94 187 1.531 3.358 -0.418 - 6CAP O11 188 1.478 3.257 -0.368 - 6CAP H80 189 1.298 3.265 -0.751 - 6CAP H81 190 1.294 3.405 -0.630 - 6CAP H82 191 1.291 3.241 -0.577 - 6CAP H83 192 1.507 3.477 -0.784 - 6CAP H84 193 1.479 3.329 -0.870 - 6CAP H85 194 1.640 3.351 -0.795 - 6CAP H86 195 1.476 3.085 -0.630 - 6CAP H87 196 1.583 3.130 -0.761 - 6CAP H88 197 1.637 3.144 -0.595 - 4.35594 4.35594 4.35594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200000.0 - 197 - 1TET C1 1 1.576 2.971 0.028 - 1TET O1 2 1.560 2.878 -0.051 - 1TET C2 3 1.466 2.992 0.128 - 1TET C3 4 1.349 2.915 0.121 - 1TET C4 5 1.241 2.952 0.202 - 1TET C5 6 1.247 3.050 0.299 - 1TET C6 7 1.134 3.097 0.380 - 1TET C7 8 1.140 3.116 0.519 - 1TET C8 9 1.024 3.171 0.581 - 1TET C9 10 0.903 3.196 0.511 - 1TET O2 11 0.800 3.243 0.585 - 1TET C10 12 0.675 3.251 0.513 - 1TET C11 13 0.907 3.175 0.374 - 1TET C12 14 1.018 3.125 0.308 - 1TET C13 15 1.262 3.088 0.598 - 1TET C14 16 1.309 3.178 0.689 - 1TET C15 17 1.418 3.155 0.774 - 1TET C16 18 1.483 3.027 0.764 - 1TET C17 19 1.441 2.932 0.667 - 1TET C18 20 1.330 2.966 0.591 - 1TET C19 21 1.510 2.804 0.652 - 1TET N1 22 1.600 2.812 0.540 - 1TET C20 23 1.411 2.692 0.641 - 1TET C21 24 1.372 3.121 0.305 - 1TET C22 25 1.480 3.094 0.223 - 1TET H1 26 1.342 2.847 0.037 - 1TET H2 27 1.146 2.898 0.201 - 1TET H3 28 1.029 3.186 0.689 - 1TET H4 29 0.594 3.296 0.570 - 1TET H5 30 0.639 3.150 0.490 - 1TET H6 31 0.688 3.307 0.420 - 1TET H7 32 0.822 3.191 0.309 - 1TET H8 33 1.017 3.111 0.200 - 1TET H9 34 1.261 3.275 0.702 - 1TET H10 35 1.449 3.225 0.850 - 1TET H11 36 1.570 2.994 0.820 - 1TET H12 37 1.296 2.897 0.514 - 1TET H13 38 1.569 2.790 0.743 - 1TET H14 39 1.604 2.900 0.489 - 1TET H15 40 1.335 2.686 0.720 - 1TET H16 41 1.464 2.596 0.642 - 1TET H17 42 1.361 2.693 0.543 - 1TET H18 43 1.391 3.200 0.376 - 1TET H19 44 1.573 3.149 0.230 - 2TET C23 45 1.713 2.735 0.535 - 2TET O3 46 1.727 2.645 0.615 - 2TET C24 47 1.809 2.747 0.427 - 2TET C25 48 1.897 2.648 0.400 - 2TET C26 49 1.991 2.660 0.298 - 2TET C27 50 2.002 2.769 0.217 - 2TET C28 51 2.094 2.778 0.104 - 2TET C29 52 2.090 2.686 -0.005 - 2TET C30 53 2.180 2.697 -0.104 - 2TET C31 54 2.277 2.800 -0.109 - 2TET O4 55 2.369 2.797 -0.211 - 2TET C32 56 2.413 2.928 -0.256 - 2TET C33 57 2.276 2.898 -0.006 - 2TET C34 58 2.187 2.887 0.105 - 2TET C35 59 1.994 2.572 -0.011 - 2TET C36 60 2.032 2.437 -0.033 - 2TET C37 61 1.932 2.334 -0.044 - 2TET C38 62 1.799 2.370 -0.030 - 2TET C39 63 1.757 2.502 -0.002 - 2TET C40 64 1.851 2.604 0.004 - 2TET C41 65 1.611 2.527 0.028 - 2TET N2 66 1.550 2.582 -0.088 - 2TET C42 67 1.600 2.616 0.157 - 2TET C43 68 1.910 2.871 0.247 - 2TET C44 69 1.809 2.861 0.342 - 2TET H20 70 1.899 2.550 0.448 - 2TET H21 71 2.053 2.574 0.272 - 2TET H22 72 2.184 2.631 -0.189 - 2TET H23 73 2.329 2.998 -0.271 - 2TET H24 74 2.460 2.906 -0.352 - 2TET H25 75 2.489 2.968 -0.190 - 2TET H26 76 2.357 2.969 -0.001 - 2TET H27 77 2.193 2.971 0.174 - 2TET H28 78 2.136 2.406 -0.024 - 2TET H29 79 1.973 2.235 -0.058 - 2TET H30 80 1.717 2.300 -0.021 - 2TET H31 81 1.824 2.705 0.035 - 2TET H32 82 1.568 2.431 0.058 - 2TET H33 83 1.537 2.684 -0.090 - 2TET H34 84 1.649 2.714 0.153 - 2TET H35 85 1.645 2.560 0.240 - 2TET H36 86 1.496 2.625 0.191 - 2TET H37 87 1.912 2.957 0.180 - 2TET H38 88 1.743 2.947 0.350 - 3TET C45 89 1.481 2.514 -0.187 - 3TET O5 90 1.470 2.392 -0.175 - 3TET C46 91 1.411 2.586 -0.292 - 3TET C47 92 1.453 2.707 -0.351 - 3TET C48 93 1.383 2.761 -0.460 - 3TET C49 94 1.271 2.692 -0.512 - 3TET C50 95 1.201 2.747 -0.635 - 3TET C51 96 1.264 2.815 -0.743 - 3TET C52 97 1.179 2.886 -0.841 - 3TET C53 98 1.040 2.871 -0.835 - 3TET O6 99 0.961 2.935 -0.925 - 3TET C54 100 0.985 2.927 -1.068 - 3TET C55 101 0.986 2.810 -0.720 - 3TET C56 102 1.062 2.744 -0.629 - 3TET C57 103 1.409 2.834 -0.745 - 3TET C58 104 1.497 2.724 -0.758 - 3TET C59 105 1.633 2.744 -0.766 - 3TET C60 106 1.688 2.865 -0.760 - 3TET C61 107 1.604 2.977 -0.745 - 3TET C62 108 1.465 2.959 -0.737 - 3TET C63 109 1.664 3.112 -0.759 - 3TET N3 110 1.640 3.184 -0.634 - 3TET C64 111 1.612 3.193 -0.882 - 3TET C65 112 1.238 2.568 -0.458 - 3TET C66 113 1.307 2.515 -0.355 - 3TET H39 114 1.539 2.758 -0.309 - 3TET H40 115 1.404 2.858 -0.504 - 3TET H41 116 1.223 2.942 -0.922 - 3TET H42 117 1.051 3.006 -1.101 - 3TET H43 118 0.888 2.947 -1.114 - 3TET H44 119 1.018 2.827 -1.097 - 3TET H45 120 0.878 2.813 -0.714 - 3TET H46 121 1.019 2.692 -0.545 - 3TET H47 122 1.458 2.623 -0.764 - 3TET H48 123 1.694 2.654 -0.778 - 3TET H49 124 1.797 2.868 -0.763 - 3TET H50 125 1.409 3.050 -0.723 - 3TET H51 126 1.771 3.103 -0.777 - 3TET H52 127 1.544 3.202 -0.607 - 3TET H53 128 1.512 3.233 -0.863 - 3TET H54 129 1.611 3.138 -0.976 - 3TET H55 130 1.683 3.275 -0.902 - 3TET H56 131 1.163 2.505 -0.504 - 3TET H57 132 1.273 2.423 -0.309 - 4TET C67 133 1.736 3.223 -0.545 - 4TET O7 134 1.856 3.223 -0.575 - 4TET C68 135 1.694 3.269 -0.416 - 4TET C69 136 1.780 3.339 -0.329 - 4TET C70 137 1.740 3.379 -0.205 - 4TET C71 138 1.611 3.350 -0.156 - 4TET C72 139 1.565 3.395 -0.021 - 4TET C73 140 1.429 3.434 0.012 - 4TET C74 141 1.394 3.480 0.141 - 4TET C75 142 1.489 3.497 0.239 - 4TET O8 143 1.471 3.548 0.365 - 4TET C76 144 1.378 3.656 0.379 - 4TET C77 145 1.620 3.455 0.208 - 4TET C78 146 1.659 3.405 0.083 - 4TET C79 147 1.321 3.432 -0.088 - 4TET C80 148 1.205 3.358 -0.063 - 4TET C81 149 1.097 3.358 -0.156 - 4TET C82 150 1.108 3.423 -0.273 - 4TET C83 151 1.219 3.500 -0.305 - 4TET C84 152 1.331 3.503 -0.215 - 4TET C85 153 1.231 3.575 -0.437 - 4TET N4 154 1.323 3.500 -0.524 - 4TET C86 155 1.266 3.719 -0.425 - 4TET C87 156 1.530 3.264 -0.231 - 4TET C88 157 1.569 3.234 -0.363 - 4TET H58 158 1.879 3.360 -0.368 - 4TET H59 159 1.807 3.443 -0.149 - 4TET H60 160 1.294 3.520 0.159 - 4TET H61 161 1.279 3.612 0.400 - 4TET H62 162 1.372 3.725 0.294 - 4TET H63 163 1.401 3.716 0.467 - 4TET H64 164 1.701 3.464 0.281 - 4TET H65 165 1.765 3.393 0.068 - 4TET H66 166 1.186 3.296 0.024 - 4TET H67 167 1.015 3.287 -0.145 - 4TET H68 168 1.032 3.412 -0.350 - 4TET H69 169 1.418 3.555 -0.255 - 4TET H70 170 1.131 3.573 -0.484 - 4TET H71 171 1.418 3.495 -0.489 - 4TET H72 172 1.265 3.782 -0.514 - 4TET H73 173 1.362 3.723 -0.374 - 4TET H74 174 1.188 3.763 -0.363 - 4TET H75 175 1.437 3.230 -0.187 - 4TET H76 176 1.493 3.189 -0.426 - 5CAP C89 177 1.791 3.016 -0.050 - 5CAP O9 178 1.687 3.049 0.041 - 5CAP H77 179 1.748 3.005 -0.151 - 5CAP H78 180 1.837 2.919 -0.031 - 5CAP H79 181 1.869 3.092 -0.041 - 6CAP C90 182 1.118 3.227 -0.819 - 6CAP C91 183 1.084 3.273 -0.684 - 6CAP C92 184 1.101 3.159 -0.583 - 6CAP C93 185 0.932 3.319 -0.690 - 6CAP O10 186 1.147 3.390 -0.638 - 6CAP C94 187 1.281 3.392 -0.603 - 6CAP O11 188 1.365 3.315 -0.639 - 6CAP H80 189 1.133 3.311 -0.888 - 6CAP H81 190 1.036 3.165 -0.857 - 6CAP H82 191 1.213 3.175 -0.819 - 6CAP H83 192 1.203 3.122 -0.584 - 6CAP H84 193 1.033 3.078 -0.613 - 6CAP H85 194 1.071 3.198 -0.486 - 6CAP H86 195 0.865 3.239 -0.722 - 6CAP H87 196 0.889 3.340 -0.591 - 6CAP H88 197 0.921 3.404 -0.757 - 4.33840 4.33840 4.33840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222000.0 - 197 - 1TET C1 1 1.089 2.552 0.103 - 1TET O1 2 1.051 2.473 0.192 - 1TET C2 3 1.071 2.698 0.130 - 1TET C3 4 1.044 2.751 0.258 - 1TET C4 5 1.033 2.889 0.280 - 1TET C5 6 1.028 2.976 0.164 - 1TET C6 7 1.032 3.123 0.171 - 1TET C7 8 1.123 3.201 0.252 - 1TET C8 9 1.109 3.341 0.248 - 1TET C9 10 1.017 3.407 0.165 - 1TET O2 11 1.027 3.539 0.179 - 1TET C10 12 0.968 3.615 0.074 - 1TET C11 13 0.935 3.335 0.085 - 1TET C12 14 0.934 3.195 0.094 - 1TET C13 15 1.226 3.149 0.344 - 1TET C14 16 1.254 3.218 0.463 - 1TET C15 17 1.352 3.174 0.548 - 1TET C16 18 1.415 3.053 0.519 - 1TET C17 19 1.404 2.991 0.394 - 1TET C18 20 1.300 3.034 0.311 - 1TET C19 21 1.479 2.864 0.365 - 1TET N1 22 1.590 2.893 0.279 - 1TET C20 23 1.392 2.750 0.310 - 1TET C21 24 1.039 2.921 0.035 - 1TET C22 25 1.069 2.784 0.025 - 1TET H1 26 1.043 2.682 0.341 - 1TET H2 27 1.030 2.923 0.383 - 1TET H3 28 1.175 3.407 0.302 - 1TET H4 29 0.866 3.582 0.058 - 1TET H5 30 1.024 3.589 -0.017 - 1TET H6 31 0.965 3.722 0.098 - 1TET H7 32 0.868 3.383 0.014 - 1TET H8 33 0.862 3.144 0.032 - 1TET H9 34 1.195 3.302 0.499 - 1TET H10 35 1.361 3.226 0.643 - 1TET H11 36 1.483 3.008 0.591 - 1TET H12 37 1.294 2.981 0.216 - 1TET H13 38 1.511 2.823 0.461 - 1TET H14 39 1.576 2.881 0.179 - 1TET H15 40 1.353 2.780 0.212 - 1TET H16 41 1.309 2.733 0.379 - 1TET H17 42 1.453 2.659 0.301 - 1TET H18 43 1.041 2.979 -0.057 - 1TET H19 44 1.097 2.743 -0.072 - 2TET C23 45 1.718 2.921 0.319 - 2TET O3 46 1.733 2.927 0.439 - 2TET C24 47 1.829 2.933 0.225 - 2TET C25 48 1.813 2.907 0.092 - 2TET C26 49 1.919 2.918 0.001 - 2TET C27 50 2.045 2.959 0.044 - 2TET C28 51 2.147 2.984 -0.055 - 2TET C29 52 2.180 2.892 -0.162 - 2TET C30 53 2.272 2.931 -0.255 - 2TET C31 54 2.340 3.049 -0.253 - 2TET O4 55 2.442 3.079 -0.334 - 2TET C32 56 2.528 2.973 -0.373 - 2TET C33 57 2.317 3.139 -0.143 - 2TET C34 58 2.218 3.106 -0.046 - 2TET C35 59 2.119 2.755 -0.178 - 2TET C36 60 2.111 2.673 -0.061 - 2TET C37 61 2.047 2.545 -0.073 - 2TET C38 62 1.999 2.494 -0.197 - 2TET C39 63 2.008 2.579 -0.312 - 2TET C40 64 2.070 2.709 -0.300 - 2TET C41 65 1.963 2.537 -0.450 - 2TET N2 66 1.825 2.488 -0.439 - 2TET C42 67 2.051 2.432 -0.515 - 2TET C43 68 2.063 2.993 0.178 - 2TET C44 69 1.953 2.982 0.268 - 2TET H20 70 1.717 2.880 0.050 - 2TET H21 71 1.899 2.900 -0.104 - 2TET H22 72 2.289 2.878 -0.349 - 2TET H23 73 2.564 2.928 -0.280 - 2TET H24 74 2.612 3.008 -0.435 - 2TET H25 75 2.484 2.888 -0.428 - 2TET H26 76 2.387 3.222 -0.143 - 2TET H27 77 2.198 3.175 0.036 - 2TET H28 78 2.147 2.702 0.038 - 2TET H29 79 2.037 2.482 0.014 - 2TET H30 80 1.956 2.395 -0.214 - 2TET H31 81 2.082 2.774 -0.387 - 2TET H32 82 1.967 2.625 -0.515 - 2TET H33 83 1.800 2.441 -0.353 - 2TET H34 84 2.028 2.333 -0.476 - 2TET H35 85 2.156 2.459 -0.499 - 2TET H36 86 2.031 2.429 -0.622 - 2TET H37 87 2.156 3.021 0.228 - 2TET H38 88 1.969 3.011 0.372 - 3TET C45 89 1.730 2.519 -0.537 - 3TET O5 90 1.769 2.559 -0.645 - 3TET C46 91 1.586 2.500 -0.507 - 3TET C47 92 1.484 2.563 -0.587 - 3TET C48 93 1.352 2.543 -0.568 - 3TET C49 94 1.310 2.459 -0.462 - 3TET C50 95 1.169 2.441 -0.438 - 3TET C51 96 1.086 2.553 -0.423 - 3TET C52 97 0.946 2.528 -0.422 - 3TET C53 98 0.893 2.396 -0.414 - 3TET O6 99 0.764 2.355 -0.413 - 3TET C54 100 0.674 2.440 -0.337 - 3TET C55 101 0.982 2.283 -0.419 - 3TET C56 102 1.118 2.307 -0.426 - 3TET C57 103 1.139 2.694 -0.428 - 3TET C58 104 1.076 2.787 -0.503 - 3TET C59 105 1.118 2.921 -0.506 - 3TET C60 106 1.225 2.962 -0.420 - 3TET C61 107 1.288 2.869 -0.341 - 3TET C62 108 1.233 2.741 -0.335 - 3TET C63 109 1.409 2.904 -0.262 - 3TET N3 110 1.390 3.021 -0.182 - 3TET C64 111 1.535 2.921 -0.354 - 3TET C65 112 1.405 2.394 -0.379 - 3TET C66 113 1.543 2.416 -0.403 - 3TET H39 114 1.511 2.625 -0.673 - 3TET H40 115 1.279 2.575 -0.642 - 3TET H41 116 0.888 2.621 -0.407 - 3TET H42 117 0.589 2.377 -0.310 - 3TET H43 118 0.639 2.519 -0.405 - 3TET H44 119 0.723 2.478 -0.247 - 3TET H45 120 0.941 2.182 -0.418 - 3TET H46 121 1.186 2.221 -0.425 - 3TET H47 122 0.987 2.771 -0.565 - 3TET H48 123 1.063 2.984 -0.576 - 3TET H49 124 1.257 3.065 -0.412 - 3TET H50 125 1.266 2.671 -0.258 - 3TET H51 126 1.423 2.822 -0.190 - 3TET H52 127 1.379 3.107 -0.234 - 3TET H53 128 1.622 2.939 -0.291 - 3TET H54 129 1.523 3.007 -0.421 - 3TET H55 130 1.557 2.832 -0.413 - 3TET H56 131 1.375 2.330 -0.297 - 3TET H57 132 1.613 2.362 -0.340 - 4TET C67 133 1.434 3.037 -0.055 - 4TET O7 134 1.486 2.941 0.001 - 4TET C68 135 1.430 3.172 0.007 - 4TET C69 136 1.335 3.256 -0.033 - 4TET C70 137 1.323 3.387 0.024 - 4TET C71 138 1.414 3.422 0.128 - 4TET C72 139 1.403 3.553 0.197 - 4TET C73 140 1.379 3.679 0.130 - 4TET C74 141 1.363 3.795 0.210 - 4TET C75 142 1.367 3.790 0.349 - 4TET O8 143 1.366 3.915 0.409 - 4TET C76 144 1.438 3.911 0.536 - 4TET C77 145 1.390 3.670 0.410 - 4TET C78 146 1.404 3.545 0.338 - 4TET C79 147 1.370 3.704 -0.018 - 4TET C80 148 1.277 3.799 -0.067 - 4TET C81 149 1.276 3.824 -0.199 - 4TET C82 150 1.358 3.758 -0.291 - 4TET C83 151 1.439 3.657 -0.247 - 4TET C84 152 1.454 3.635 -0.109 - 4TET C85 153 1.520 3.574 -0.346 - 4TET N4 154 1.470 3.435 -0.332 - 4TET C86 155 1.667 3.578 -0.315 - 4TET C87 156 1.515 3.335 0.166 - 4TET C88 157 1.523 3.212 0.103 - 4TET H58 158 1.253 3.229 -0.098 - 4TET H59 159 1.244 3.456 -0.004 - 4TET H60 160 1.353 3.895 0.168 - 4TET H61 161 1.538 3.870 0.526 - 4TET H62 162 1.376 3.849 0.601 - 4TET H63 163 1.442 4.014 0.571 - 4TET H64 164 1.400 3.650 0.516 - 4TET H65 165 1.410 3.445 0.379 - 4TET H66 166 1.215 3.860 -0.003 - 4TET H67 167 1.216 3.912 -0.225 - 4TET H68 168 1.350 3.787 -0.396 - 4TET H69 169 1.526 3.567 -0.066 - 4TET H70 170 1.504 3.613 -0.446 - 4TET H71 171 1.507 3.377 -0.257 - 4TET H72 172 1.711 3.678 -0.304 - 4TET H73 173 1.719 3.533 -0.400 - 4TET H74 174 1.691 3.518 -0.227 - 4TET H75 175 1.593 3.355 0.238 - 4TET H76 176 1.596 3.143 0.143 - 5CAP C89 177 1.141 2.373 -0.040 - 5CAP O9 178 1.136 2.516 -0.016 - 5CAP H77 179 1.038 2.342 -0.022 - 5CAP H78 180 1.215 2.325 0.025 - 5CAP H79 181 1.172 2.358 -0.145 - 6CAP C90 182 1.590 3.241 -0.669 - 6CAP C91 183 1.467 3.327 -0.679 - 6CAP C92 184 1.349 3.252 -0.728 - 6CAP C93 185 1.515 3.423 -0.794 - 6CAP O10 186 1.439 3.417 -0.567 - 6CAP C94 187 1.440 3.358 -0.442 - 6CAP O11 188 1.397 3.247 -0.411 - 6CAP H80 189 1.624 3.200 -0.765 - 6CAP H81 190 1.570 3.162 -0.597 - 6CAP H82 191 1.673 3.296 -0.624 - 6CAP H83 192 1.265 3.319 -0.749 - 6CAP H84 193 1.314 3.187 -0.647 - 6CAP H85 194 1.372 3.199 -0.820 - 6CAP H86 195 1.440 3.481 -0.849 - 6CAP H87 196 1.595 3.488 -0.757 - 6CAP H88 197 1.555 3.362 -0.875 - 4.34693 4.34693 4.34693 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262000.0 - 197 - 1TET C1 1 1.335 2.727 0.356 - 1TET O1 2 1.317 2.702 0.237 - 1TET C2 3 1.270 2.633 0.453 - 1TET C3 4 1.254 2.662 0.592 - 1TET C4 5 1.177 2.584 0.676 - 1TET C5 6 1.102 2.475 0.630 - 1TET C6 7 1.007 2.404 0.711 - 1TET C7 8 1.045 2.326 0.822 - 1TET C8 9 0.948 2.254 0.898 - 1TET C9 10 0.811 2.277 0.869 - 1TET O2 11 0.709 2.211 0.936 - 1TET C10 12 0.747 2.126 1.043 - 1TET C11 13 0.778 2.361 0.763 - 1TET C12 14 0.872 2.421 0.686 - 1TET C13 15 1.186 2.292 0.854 - 1TET C14 16 1.234 2.308 0.985 - 1TET C15 17 1.365 2.275 1.019 - 1TET C16 18 1.450 2.229 0.924 - 1TET C17 19 1.410 2.206 0.791 - 1TET C18 20 1.274 2.230 0.760 - 1TET C19 21 1.506 2.153 0.689 - 1TET N1 22 1.532 2.256 0.595 - 1TET C20 23 1.449 2.032 0.609 - 1TET C21 24 1.113 2.448 0.493 - 1TET C22 25 1.194 2.528 0.407 - 1TET H1 26 1.309 2.740 0.644 - 1TET H2 27 1.175 2.611 0.781 - 1TET H3 28 0.990 2.186 0.972 - 1TET H4 29 0.800 2.190 1.114 - 1TET H5 30 0.810 2.045 1.003 - 1TET H6 31 0.657 2.086 1.090 - 1TET H7 32 0.674 2.377 0.737 - 1TET H8 33 0.850 2.493 0.607 - 1TET H9 34 1.167 2.355 1.056 - 1TET H10 35 1.405 2.296 1.118 - 1TET H11 36 1.552 2.210 0.956 - 1TET H12 37 1.234 2.210 0.661 - 1TET H13 38 1.600 2.123 0.735 - 1TET H14 39 1.475 2.340 0.595 - 1TET H15 40 1.429 1.947 0.675 - 1TET H16 41 1.515 1.991 0.531 - 1TET H17 42 1.355 2.061 0.560 - 1TET H18 43 1.051 2.370 0.451 - 1TET H19 44 1.194 2.498 0.303 - 2TET C23 45 1.643 2.266 0.508 - 2TET O3 46 1.717 2.171 0.495 - 2TET C24 47 1.682 2.397 0.446 - 2TET C25 48 1.784 2.401 0.353 - 2TET C26 49 1.832 2.525 0.304 - 2TET C27 50 1.784 2.647 0.347 - 2TET C28 51 1.838 2.778 0.295 - 2TET C29 52 1.865 2.804 0.158 - 2TET C30 53 1.924 2.923 0.122 - 2TET C31 54 1.947 3.028 0.213 - 2TET O4 55 2.001 3.142 0.161 - 2TET C32 56 2.038 3.251 0.246 - 2TET C33 57 1.920 3.001 0.350 - 2TET C34 58 1.866 2.875 0.390 - 2TET C35 59 1.826 2.710 0.055 - 2TET C36 60 1.913 2.680 -0.050 - 2TET C37 61 1.877 2.595 -0.152 - 2TET C38 62 1.750 2.544 -0.145 - 2TET C39 63 1.662 2.567 -0.038 - 2TET C40 64 1.701 2.657 0.060 - 2TET C41 65 1.522 2.507 -0.030 - 2TET N2 66 1.429 2.622 -0.047 - 2TET C42 67 1.495 2.430 0.095 - 2TET C43 68 1.690 2.643 0.450 - 2TET C44 69 1.640 2.519 0.498 - 2TET H20 70 1.824 2.308 0.314 - 2TET H21 71 1.912 2.526 0.230 - 2TET H22 72 1.940 2.946 0.017 - 2TET H23 73 2.129 3.231 0.303 - 2TET H24 74 1.955 3.270 0.314 - 2TET H25 75 2.055 3.338 0.181 - 2TET H26 76 1.950 3.073 0.426 - 2TET H27 77 1.856 2.860 0.498 - 2TET H28 78 2.011 2.725 -0.037 - 2TET H29 79 1.945 2.562 -0.229 - 2TET H30 80 1.734 2.472 -0.223 - 2TET H31 81 1.630 2.692 0.134 - 2TET H32 82 1.509 2.440 -0.115 - 2TET H33 83 1.403 2.661 0.043 - 2TET H34 84 1.506 2.496 0.181 - 2TET H35 85 1.562 2.345 0.102 - 2TET H36 86 1.394 2.386 0.094 - 2TET H37 87 1.651 2.736 0.490 - 2TET H38 88 1.567 2.531 0.579 - 3TET C45 89 1.371 2.657 -0.169 - 3TET O5 90 1.398 2.598 -0.267 - 3TET C46 91 1.277 2.775 -0.184 - 3TET C47 92 1.220 2.810 -0.308 - 3TET C48 93 1.127 2.914 -0.320 - 3TET C49 94 1.095 2.990 -0.210 - 3TET C50 95 1.004 3.112 -0.218 - 3TET C51 96 1.017 3.206 -0.324 - 3TET C52 97 0.923 3.303 -0.339 - 3TET C53 98 0.821 3.323 -0.243 - 3TET O6 99 0.716 3.412 -0.260 - 3TET C54 100 0.689 3.463 -0.392 - 3TET C55 101 0.816 3.235 -0.138 - 3TET C56 102 0.907 3.131 -0.124 - 3TET C57 103 1.123 3.205 -0.431 - 3TET C58 104 1.102 3.196 -0.572 - 3TET C59 105 1.207 3.196 -0.661 - 3TET C60 106 1.335 3.218 -0.612 - 3TET C61 107 1.364 3.231 -0.474 - 3TET C62 108 1.257 3.210 -0.386 - 3TET C63 109 1.498 3.269 -0.420 - 3TET N3 110 1.524 3.397 -0.484 - 3TET C64 111 1.608 3.174 -0.458 - 3TET C65 112 1.146 2.952 -0.088 - 3TET C66 113 1.240 2.849 -0.074 - 3TET H39 114 1.243 2.756 -0.400 - 3TET H40 115 1.082 2.934 -0.417 - 3TET H41 116 0.925 3.367 -0.426 - 3TET H42 117 0.746 3.551 -0.424 - 3TET H43 118 0.590 3.509 -0.398 - 3TET H44 119 0.697 3.395 -0.477 - 3TET H45 120 0.739 3.240 -0.061 - 3TET H46 121 0.907 3.056 -0.046 - 3TET H47 122 0.998 3.187 -0.601 - 3TET H48 123 1.204 3.178 -0.767 - 3TET H49 124 1.419 3.224 -0.681 - 3TET H50 125 1.275 3.213 -0.279 - 3TET H51 126 1.488 3.278 -0.312 - 3TET H52 127 1.492 3.403 -0.581 - 3TET H53 128 1.569 3.075 -0.429 - 3TET H54 129 1.709 3.184 -0.419 - 3TET H55 130 1.628 3.164 -0.566 - 3TET H56 131 1.121 3.009 0.001 - 3TET H57 132 1.274 2.828 0.026 - 4TET C67 133 1.593 3.502 -0.426 - 4TET O7 134 1.642 3.483 -0.315 - 4TET C68 135 1.607 3.630 -0.499 - 4TET C69 136 1.673 3.737 -0.439 - 4TET C70 137 1.698 3.863 -0.500 - 4TET C71 138 1.655 3.878 -0.634 - 4TET C72 139 1.684 4.002 -0.718 - 4TET C73 140 1.729 3.998 -0.850 - 4TET C74 141 1.747 4.120 -0.923 - 4TET C75 142 1.727 4.244 -0.870 - 4TET O8 143 1.745 4.361 -0.945 - 4TET C76 144 1.698 4.481 -0.888 - 4TET C77 145 1.692 4.247 -0.731 - 4TET C78 146 1.666 4.129 -0.657 - 4TET C79 147 1.765 3.876 -0.923 - 4TET C80 148 1.723 3.856 -1.052 - 4TET C81 149 1.754 3.736 -1.129 - 4TET C82 150 1.822 3.634 -1.069 - 4TET C83 151 1.864 3.646 -0.934 - 4TET C84 152 1.832 3.766 -0.866 - 4TET C85 153 1.917 3.523 -0.855 - 4TET N4 154 1.805 3.470 -0.773 - 4TET C86 155 2.032 3.561 -0.761 - 4TET C87 156 1.577 3.775 -0.694 - 4TET C88 157 1.551 3.657 -0.626 - 4TET H58 158 1.709 3.733 -0.337 - 4TET H59 159 1.749 3.938 -0.442 - 4TET H60 160 1.791 4.120 -1.023 - 4TET H61 161 1.685 4.565 -0.957 - 4TET H62 162 1.765 4.513 -0.808 - 4TET H63 163 1.597 4.460 -0.850 - 4TET H64 164 1.677 4.340 -0.677 - 4TET H65 165 1.624 4.138 -0.558 - 4TET H66 166 1.662 3.934 -1.097 - 4TET H67 167 1.717 3.714 -1.228 - 4TET H68 168 1.842 3.543 -1.124 - 4TET H69 169 1.857 3.769 -0.761 - 4TET H70 170 1.966 3.442 -0.909 - 4TET H71 171 1.767 3.530 -0.699 - 4TET H72 172 2.122 3.588 -0.818 - 4TET H73 173 2.063 3.480 -0.695 - 4TET H74 174 2.005 3.643 -0.693 - 4TET H75 175 1.528 3.797 -0.788 - 4TET H76 176 1.491 3.580 -0.672 - 5CAP C89 177 1.475 2.909 0.313 - 5CAP O9 178 1.407 2.829 0.408 - 5CAP H77 179 1.567 2.957 0.352 - 5CAP H78 180 1.399 2.973 0.269 - 5CAP H79 181 1.519 2.847 0.235 - 6CAP C90 182 1.538 3.163 -0.980 - 6CAP C91 183 1.635 3.273 -1.035 - 6CAP C92 184 1.544 3.390 -1.087 - 6CAP C93 185 1.709 3.192 -1.148 - 6CAP O10 186 1.741 3.319 -0.948 - 6CAP C94 187 1.718 3.386 -0.833 - 6CAP O11 188 1.619 3.376 -0.759 - 6CAP H80 189 1.582 3.073 -0.938 - 6CAP H81 190 1.475 3.128 -1.063 - 6CAP H82 191 1.476 3.207 -0.902 - 6CAP H83 192 1.611 3.468 -1.126 - 6CAP H84 193 1.481 3.427 -1.006 - 6CAP H85 194 1.478 3.351 -1.166 - 6CAP H86 195 1.642 3.163 -1.229 - 6CAP H87 196 1.789 3.260 -1.181 - 6CAP H88 197 1.754 3.099 -1.113 - 4.33540 4.33540 4.33540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278000.0 - 197 - 1TET C1 1 1.344 3.259 1.095 - 1TET O1 2 1.449 3.232 1.154 - 1TET C2 3 1.280 3.154 1.014 - 1TET C3 4 1.333 3.023 1.009 - 1TET C4 5 1.274 2.923 0.933 - 1TET C5 6 1.175 2.960 0.839 - 1TET C6 7 1.122 2.850 0.752 - 1TET C7 8 1.082 2.876 0.619 - 1TET C8 9 0.992 2.790 0.550 - 1TET C9 10 0.959 2.666 0.603 - 1TET O2 11 0.874 2.577 0.544 - 1TET C10 12 0.739 2.625 0.526 - 1TET C11 13 1.009 2.639 0.729 - 1TET C12 14 1.088 2.722 0.809 - 1TET C13 15 1.123 2.996 0.543 - 1TET C14 16 1.028 3.056 0.462 - 1TET C15 17 1.072 3.161 0.371 - 1TET C16 18 1.205 3.214 0.373 - 1TET C17 19 1.298 3.148 0.454 - 1TET C18 20 1.251 3.045 0.537 - 1TET C19 21 1.448 3.194 0.455 - 1TET N1 22 1.515 3.093 0.386 - 1TET C20 23 1.507 3.191 0.596 - 1TET C21 24 1.122 3.087 0.844 - 1TET C22 25 1.182 3.186 0.922 - 1TET H1 26 1.424 3.004 1.065 - 1TET H2 27 1.314 2.822 0.933 - 1TET H3 28 0.960 2.814 0.449 - 1TET H4 29 0.671 2.540 0.509 - 1TET H5 30 0.727 2.695 0.443 - 1TET H6 31 0.710 2.670 0.622 - 1TET H7 32 0.980 2.543 0.771 - 1TET H8 33 1.115 2.699 0.912 - 1TET H9 34 0.924 3.025 0.467 - 1TET H10 35 1.009 3.204 0.294 - 1TET H11 36 1.235 3.299 0.313 - 1TET H12 37 1.318 2.998 0.609 - 1TET H13 38 1.458 3.288 0.402 - 1TET H14 39 1.563 3.021 0.440 - 1TET H15 40 1.602 3.246 0.601 - 1TET H16 41 1.527 3.090 0.632 - 1TET H17 42 1.437 3.248 0.657 - 1TET H18 43 1.041 3.108 0.776 - 1TET H19 44 1.154 3.288 0.897 - 2TET C23 45 1.561 3.114 0.256 - 2TET O3 46 1.535 3.214 0.189 - 2TET C24 47 1.661 3.022 0.198 - 2TET C25 48 1.735 3.059 0.092 - 2TET C26 49 1.833 2.979 0.034 - 2TET C27 50 1.846 2.846 0.082 - 2TET C28 51 1.956 2.755 0.030 - 2TET C29 52 1.970 2.733 -0.113 - 2TET C30 53 2.071 2.643 -0.159 - 2TET C31 54 2.154 2.577 -0.066 - 2TET O4 55 2.252 2.496 -0.120 - 2TET C32 56 2.355 2.439 -0.034 - 2TET C33 57 2.135 2.590 0.067 - 2TET C34 58 2.037 2.681 0.119 - 2TET C35 59 1.887 2.792 -0.218 - 2TET C36 60 1.948 2.862 -0.330 - 2TET C37 61 1.866 2.915 -0.427 - 2TET C38 62 1.727 2.898 -0.424 - 2TET C39 63 1.667 2.838 -0.317 - 2TET C40 64 1.747 2.785 -0.215 - 2TET C41 65 1.518 2.846 -0.296 - 2TET N2 66 1.444 2.799 -0.409 - 2TET C42 67 1.472 2.995 -0.282 - 2TET C43 68 1.761 2.799 0.179 - 2TET C44 69 1.665 2.881 0.237 - 2TET H20 70 1.716 3.159 0.055 - 2TET H21 71 1.901 3.008 -0.045 - 2TET H22 72 2.088 2.623 -0.264 - 2TET H23 73 2.424 2.520 -0.005 - 2TET H24 74 2.403 2.364 -0.098 - 2TET H25 75 2.320 2.388 0.056 - 2TET H26 76 2.190 2.527 0.138 - 2TET H27 77 2.019 2.683 0.226 - 2TET H28 78 2.055 2.869 -0.344 - 2TET H29 79 1.906 2.971 -0.510 - 2TET H30 80 1.666 2.940 -0.503 - 2TET H31 81 1.702 2.751 -0.123 - 2TET H32 82 1.484 2.806 -0.200 - 2TET H33 83 1.439 2.855 -0.493 - 2TET H34 84 1.500 3.040 -0.186 - 2TET H35 85 1.362 3.003 -0.277 - 2TET H36 86 1.492 3.063 -0.363 - 2TET H37 87 1.772 2.698 0.216 - 2TET H38 88 1.603 2.831 0.311 - 3TET C45 89 1.426 2.657 -0.423 - 3TET O5 90 1.476 2.588 -0.330 - 3TET C46 91 1.370 2.599 -0.551 - 3TET C47 92 1.389 2.459 -0.563 - 3TET C48 93 1.344 2.391 -0.677 - 3TET C49 94 1.285 2.457 -0.784 - 3TET C50 95 1.264 2.395 -0.913 - 3TET C51 96 1.290 2.460 -1.035 - 3TET C52 97 1.250 2.400 -1.157 - 3TET C53 98 1.185 2.276 -1.161 - 3TET O6 99 1.132 2.219 -1.277 - 3TET C54 100 1.182 2.269 -1.403 - 3TET C55 101 1.169 2.206 -1.040 - 3TET C56 102 1.203 2.265 -0.918 - 3TET C57 103 1.356 2.589 -1.062 - 3TET C58 104 1.308 2.680 -1.154 - 3TET C59 105 1.380 2.798 -1.169 - 3TET C60 106 1.496 2.830 -1.099 - 3TET C61 107 1.547 2.743 -1.005 - 3TET C62 108 1.475 2.621 -0.989 - 3TET C63 109 1.661 2.783 -0.915 - 3TET N3 110 1.648 2.927 -0.872 - 3TET C64 111 1.784 2.768 -0.991 - 3TET C65 112 1.256 2.601 -0.774 - 3TET C66 113 1.296 2.670 -0.656 - 3TET H39 114 1.435 2.392 -0.490 - 3TET H40 115 1.355 2.284 -0.679 - 3TET H41 116 1.262 2.452 -1.251 - 3TET H42 117 1.278 2.220 -1.418 - 3TET H43 118 1.199 2.376 -1.419 - 3TET H44 119 1.116 2.242 -1.486 - 3TET H45 120 1.118 2.110 -1.037 - 3TET H46 121 1.185 2.213 -0.824 - 3TET H47 122 1.219 2.655 -1.210 - 3TET H48 123 1.336 2.873 -1.233 - 3TET H49 124 1.543 2.927 -1.101 - 3TET H50 125 1.505 2.544 -0.919 - 3TET H51 126 1.661 2.718 -0.826 - 3TET H52 127 1.669 2.997 -0.945 - 3TET H53 128 1.777 2.841 -1.072 - 3TET H54 129 1.801 2.669 -1.036 - 3TET H55 130 1.873 2.787 -0.931 - 3TET H56 131 1.207 2.655 -0.854 - 3TET H57 132 1.278 2.776 -0.647 - 4TET C67 133 1.579 2.971 -0.758 - 4TET O7 134 1.525 2.890 -0.684 - 4TET C68 135 1.567 3.115 -0.726 - 4TET C69 136 1.667 3.202 -0.766 - 4TET C70 137 1.656 3.337 -0.736 - 4TET C71 138 1.552 3.387 -0.655 - 4TET C72 139 1.544 3.531 -0.620 - 4TET C73 140 1.534 3.578 -0.488 - 4TET C74 141 1.523 3.715 -0.468 - 4TET C75 142 1.518 3.806 -0.572 - 4TET O8 143 1.502 3.940 -0.567 - 4TET C76 144 1.465 3.995 -0.444 - 4TET C77 145 1.529 3.761 -0.705 - 4TET C78 146 1.545 3.624 -0.720 - 4TET C79 147 1.548 3.495 -0.368 - 4TET C80 148 1.649 3.397 -0.361 - 4TET C81 149 1.652 3.307 -0.252 - 4TET C82 150 1.563 3.332 -0.140 - 4TET C83 151 1.467 3.437 -0.147 - 4TET C84 152 1.465 3.516 -0.262 - 4TET C85 153 1.373 3.459 -0.033 - 4TET N4 154 1.457 3.474 0.090 - 4TET C86 155 1.276 3.340 0.005 - 4TET C87 156 1.453 3.293 -0.608 - 4TET C88 157 1.464 3.163 -0.651 - 4TET H58 158 1.751 3.174 -0.829 - 4TET H59 159 1.737 3.400 -0.770 - 4TET H60 160 1.513 3.759 -0.370 - 4TET H61 161 1.435 4.098 -0.460 - 4TET H62 162 1.548 3.992 -0.372 - 4TET H63 163 1.380 3.945 -0.399 - 4TET H64 164 1.510 3.834 -0.782 - 4TET H65 165 1.546 3.579 -0.818 - 4TET H66 166 1.722 3.386 -0.440 - 4TET H67 167 1.728 3.229 -0.250 - 4TET H68 168 1.575 3.263 -0.057 - 4TET H69 169 1.392 3.594 -0.279 - 4TET H70 170 1.316 3.552 -0.047 - 4TET H71 171 1.509 3.390 0.112 - 4TET H72 172 1.199 3.366 0.078 - 4TET H73 173 1.338 3.256 0.034 - 4TET H74 174 1.234 3.307 -0.091 - 4TET H75 175 1.368 3.325 -0.551 - 4TET H76 176 1.385 3.101 -0.611 - 5CAP C89 177 1.327 3.482 1.189 - 5CAP O9 178 1.286 3.381 1.093 - 5CAP H77 179 1.239 3.546 1.196 - 5CAP H78 180 1.405 3.544 1.143 - 5CAP H79 181 1.363 3.437 1.282 - 6CAP C90 182 1.550 3.779 0.378 - 6CAP C91 183 1.496 3.635 0.412 - 6CAP C92 184 1.353 3.641 0.456 - 6CAP C93 185 1.586 3.570 0.514 - 6CAP O10 186 1.507 3.548 0.299 - 6CAP C94 187 1.424 3.561 0.194 - 6CAP O11 188 1.339 3.648 0.176 - 6CAP H80 189 1.467 3.831 0.328 - 6CAP H81 190 1.625 3.770 0.299 - 6CAP H82 191 1.589 3.837 0.462 - 6CAP H83 192 1.315 3.538 0.461 - 6CAP H84 193 1.287 3.705 0.397 - 6CAP H85 194 1.356 3.674 0.560 - 6CAP H86 195 1.549 3.472 0.543 - 6CAP H87 196 1.689 3.563 0.479 - 6CAP H88 197 1.586 3.618 0.612 - 4.34300 4.34300 4.34300 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284000.0 - 197 - 1TET C1 1 1.140 3.242 0.371 - 1TET O1 2 1.154 3.251 0.493 - 1TET C2 3 1.247 3.311 0.289 - 1TET C3 4 1.339 3.406 0.350 - 1TET C4 5 1.434 3.470 0.273 - 1TET C5 6 1.449 3.439 0.137 - 1TET C6 7 1.552 3.510 0.061 - 1TET C7 8 1.691 3.515 0.112 - 1TET C8 9 1.779 3.594 0.041 - 1TET C9 10 1.746 3.675 -0.067 - 1TET O2 11 1.852 3.743 -0.121 - 1TET C10 12 1.869 3.728 -0.259 - 1TET C11 13 1.608 3.677 -0.101 - 1TET C12 14 1.511 3.592 -0.044 - 1TET C13 15 1.744 3.440 0.230 - 1TET C14 16 1.824 3.507 0.329 - 1TET C15 17 1.876 3.435 0.434 - 1TET C16 18 1.835 3.303 0.460 - 1TET C17 19 1.745 3.245 0.375 - 1TET C18 20 1.705 3.310 0.258 - 1TET C19 21 1.701 3.106 0.405 - 1TET N1 22 1.764 3.024 0.296 - 1TET C20 23 1.550 3.087 0.391 - 1TET C21 24 1.363 3.352 0.079 - 1TET C22 25 1.265 3.283 0.152 - 1TET H1 26 1.324 3.425 0.456 - 1TET H2 27 1.500 3.545 0.316 - 1TET H3 28 1.883 3.589 0.074 - 1TET H4 29 1.941 3.798 -0.305 - 1TET H5 30 1.776 3.740 -0.313 - 1TET H6 31 1.914 3.631 -0.278 - 1TET H7 32 1.575 3.747 -0.177 - 1TET H8 33 1.413 3.602 -0.091 - 1TET H9 34 1.860 3.606 0.306 - 1TET H10 35 1.947 3.474 0.507 - 1TET H11 36 1.872 3.246 0.545 - 1TET H12 37 1.637 3.256 0.192 - 1TET H13 38 1.737 3.073 0.503 - 1TET H14 39 1.723 3.016 0.203 - 1TET H15 40 1.500 3.160 0.456 - 1TET H16 41 1.523 2.986 0.424 - 1TET H17 42 1.505 3.096 0.291 - 1TET H18 43 1.377 3.343 -0.028 - 1TET H19 44 1.201 3.209 0.105 - 2TET C23 45 1.892 2.982 0.309 - 2TET O3 46 1.948 2.983 0.420 - 2TET C24 47 1.966 2.949 0.190 - 2TET C25 48 2.050 2.837 0.202 - 2TET C26 49 2.119 2.790 0.093 - 2TET C27 50 2.101 2.849 -0.033 - 2TET C28 51 2.167 2.789 -0.149 - 2TET C29 52 2.162 2.649 -0.181 - 2TET C30 53 2.234 2.599 -0.292 - 2TET C31 54 2.316 2.684 -0.364 - 2TET O4 55 2.379 2.629 -0.477 - 2TET C32 56 2.502 2.688 -0.516 - 2TET C33 57 2.322 2.819 -0.332 - 2TET C34 58 2.249 2.868 -0.227 - 2TET C35 59 2.069 2.562 -0.106 - 2TET C36 60 2.114 2.442 -0.058 - 2TET C37 61 2.027 2.357 0.014 - 2TET C38 62 1.896 2.394 0.034 - 2TET C39 63 1.849 2.515 -0.014 - 2TET C40 64 1.938 2.605 -0.080 - 2TET C41 65 1.712 2.558 0.020 - 2TET N2 66 1.646 2.602 -0.103 - 2TET C42 67 1.710 2.668 0.125 - 2TET C43 68 2.023 2.964 -0.042 - 2TET C44 69 1.949 3.013 0.073 - 2TET H20 70 2.061 2.778 0.292 - 2TET H21 71 2.190 2.709 0.103 - 2TET H22 72 2.224 2.495 -0.320 - 2TET H23 73 2.496 2.784 -0.568 - 2TET H24 74 2.546 2.624 -0.593 - 2TET H25 75 2.567 2.708 -0.432 - 2TET H26 76 2.378 2.892 -0.391 - 2TET H27 77 2.262 2.972 -0.198 - 2TET H28 78 2.217 2.410 -0.065 - 2TET H29 79 2.059 2.258 0.044 - 2TET H30 80 1.827 2.326 0.083 - 2TET H31 81 1.909 2.708 -0.101 - 2TET H32 82 1.657 2.471 0.055 - 2TET H33 83 1.699 2.665 -0.165 - 2TET H34 84 1.759 2.760 0.091 - 2TET H35 85 1.761 2.630 0.213 - 2TET H36 86 1.608 2.703 0.148 - 2TET H37 87 2.014 3.014 -0.138 - 2TET H38 88 1.882 3.098 0.068 - 3TET C45 89 1.520 2.587 -0.151 - 3TET O5 90 1.441 2.529 -0.079 - 3TET C46 91 1.471 2.649 -0.279 - 3TET C47 92 1.557 2.678 -0.384 - 3TET C48 93 1.509 2.737 -0.502 - 3TET C49 94 1.377 2.779 -0.512 - 3TET C50 95 1.334 2.860 -0.629 - 3TET C51 96 1.403 2.975 -0.680 - 3TET C52 97 1.364 3.043 -0.796 - 3TET C53 98 1.256 2.987 -0.871 - 3TET O6 99 1.230 3.051 -0.993 - 3TET C54 100 1.117 3.008 -1.074 - 3TET C55 101 1.185 2.876 -0.827 - 3TET C56 102 1.227 2.816 -0.700 - 3TET C57 103 1.520 3.038 -0.604 - 3TET C58 104 1.629 3.083 -0.681 - 3TET C59 105 1.744 3.134 -0.615 - 3TET C60 106 1.746 3.153 -0.480 - 3TET C61 107 1.632 3.116 -0.400 - 3TET C62 108 1.528 3.052 -0.465 - 3TET C63 109 1.639 3.142 -0.248 - 3TET N3 110 1.509 3.097 -0.193 - 3TET C64 111 1.646 3.293 -0.217 - 3TET C65 112 1.290 2.746 -0.409 - 3TET C66 113 1.335 2.683 -0.296 - 3TET H39 114 1.663 2.658 -0.373 - 3TET H40 115 1.577 2.769 -0.581 - 3TET H41 116 1.415 3.127 -0.840 - 3TET H42 117 1.142 2.925 -1.140 - 3TET H43 118 1.087 3.085 -1.146 - 3TET H44 119 1.031 2.982 -1.013 - 3TET H45 120 1.103 2.824 -0.875 - 3TET H46 121 1.177 2.725 -0.669 - 3TET H47 122 1.621 3.072 -0.788 - 3TET H48 123 1.829 3.165 -0.674 - 3TET H49 124 1.839 3.189 -0.435 - 3TET H50 125 1.439 3.021 -0.412 - 3TET H51 126 1.725 3.081 -0.219 - 3TET H52 127 1.424 3.147 -0.218 - 3TET H53 128 1.660 3.307 -0.108 - 3TET H54 129 1.555 3.352 -0.232 - 3TET H55 130 1.732 3.336 -0.269 - 3TET H56 131 1.188 2.780 -0.416 - 3TET H57 132 1.259 2.667 -0.219 - 4TET C67 133 1.498 3.032 -0.074 - 4TET O7 134 1.592 3.032 0.010 - 4TET C68 135 1.371 2.972 -0.031 - 4TET C69 136 1.346 2.938 0.102 - 4TET C70 137 1.219 2.896 0.148 - 4TET C71 138 1.118 2.867 0.058 - 4TET C72 139 0.988 2.815 0.107 - 4TET C73 140 0.858 2.854 0.065 - 4TET C74 141 0.741 2.799 0.117 - 4TET C75 142 0.750 2.693 0.210 - 4TET O8 143 0.639 2.652 0.274 - 4TET C76 144 0.610 2.509 0.275 - 4TET C77 145 0.874 2.651 0.259 - 4TET C78 146 0.990 2.709 0.204 - 4TET C79 147 0.842 2.962 -0.035 - 4TET C80 148 0.746 2.944 -0.137 - 4TET C81 149 0.720 3.048 -0.229 - 4TET C82 150 0.795 3.164 -0.224 - 4TET C83 151 0.894 3.181 -0.123 - 4TET C84 152 0.910 3.084 -0.028 - 4TET C85 153 0.970 3.312 -0.111 - 4TET N4 154 1.110 3.300 -0.130 - 4TET C86 155 0.937 3.376 0.025 - 4TET C87 156 1.143 2.888 -0.079 - 4TET C88 157 1.256 2.951 -0.111 - 4TET H58 158 1.424 2.933 0.178 - 4TET H59 159 1.193 2.883 0.252 - 4TET H60 160 0.639 2.813 0.083 - 4TET H61 161 0.599 2.472 0.172 - 4TET H62 162 0.512 2.493 0.321 - 4TET H63 163 0.683 2.447 0.327 - 4TET H64 164 0.882 2.581 0.342 - 4TET H65 165 1.085 2.670 0.239 - 4TET H66 166 0.684 2.857 -0.160 - 4TET H67 167 0.640 3.040 -0.302 - 4TET H68 168 0.784 3.246 -0.293 - 4TET H69 169 0.981 3.096 0.053 - 4TET H70 170 0.937 3.386 -0.185 - 4TET H71 171 1.158 3.238 -0.066 - 4TET H72 172 0.985 3.473 0.035 - 4TET H73 173 0.971 3.316 0.109 - 4TET H74 174 0.829 3.384 0.044 - 4TET H75 175 1.076 2.864 -0.161 - 4TET H76 176 1.264 2.992 -0.212 - 5CAP C89 177 0.955 3.098 0.380 - 5CAP O9 178 1.054 3.164 0.303 - 5CAP H77 179 0.880 3.043 0.322 - 5CAP H78 180 0.899 3.174 0.435 - 5CAP H79 181 0.996 3.022 0.447 - 6CAP C90 182 0.980 3.242 -0.583 - 6CAP C91 183 1.107 3.226 -0.497 - 6CAP C92 184 1.215 3.305 -0.562 - 6CAP C93 185 1.138 3.075 -0.488 - 6CAP O10 186 1.072 3.281 -0.369 - 6CAP C94 187 1.156 3.272 -0.257 - 6CAP O11 188 1.268 3.229 -0.257 - 6CAP H80 189 1.001 3.202 -0.682 - 6CAP H81 190 0.953 3.348 -0.593 - 6CAP H82 191 0.890 3.197 -0.541 - 6CAP H83 192 1.242 3.270 -0.662 - 6CAP H84 193 1.309 3.294 -0.507 - 6CAP H85 194 1.200 3.413 -0.569 - 6CAP H86 195 1.237 3.060 -0.446 - 6CAP H87 196 1.059 3.024 -0.433 - 6CAP H88 197 1.136 3.035 -0.590 - 4.35169 4.35169 4.35169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292000.0 - 197 - 1TET C1 1 1.443 3.438 0.840 - 1TET O1 2 1.557 3.435 0.794 - 1TET C2 3 1.371 3.308 0.857 - 1TET C3 4 1.444 3.187 0.856 - 1TET C4 5 1.378 3.065 0.859 - 1TET C5 6 1.242 3.053 0.879 - 1TET C6 7 1.170 2.921 0.890 - 1TET C7 8 1.071 2.878 0.795 - 1TET C8 9 0.988 2.772 0.834 - 1TET C9 10 1.012 2.691 0.945 - 1TET O2 11 0.939 2.578 0.957 - 1TET C10 12 0.833 2.579 1.061 - 1TET C11 13 1.114 2.728 1.037 - 1TET C12 14 1.188 2.844 1.007 - 1TET C13 15 1.052 2.942 0.662 - 1TET C14 16 0.924 2.953 0.594 - 1TET C15 17 0.905 3.011 0.468 - 1TET C16 18 1.021 3.054 0.400 - 1TET C17 19 1.146 3.045 0.462 - 1TET C18 20 1.156 2.994 0.590 - 1TET C19 21 1.265 3.092 0.381 - 1TET N1 22 1.356 2.986 0.341 - 1TET C20 23 1.352 3.196 0.463 - 1TET C21 24 1.167 3.173 0.883 - 1TET C22 25 1.228 3.299 0.873 - 1TET H1 26 1.551 3.190 0.838 - 1TET H2 27 1.437 2.976 0.838 - 1TET H3 28 0.907 2.738 0.769 - 1TET H4 29 0.753 2.643 1.025 - 1TET H5 30 0.883 2.612 1.152 - 1TET H6 31 0.793 2.478 1.078 - 1TET H7 32 1.139 2.670 1.125 - 1TET H8 33 1.271 2.872 1.072 - 1TET H9 34 0.829 2.924 0.638 - 1TET H10 35 0.811 3.029 0.417 - 1TET H11 36 1.009 3.090 0.298 - 1TET H12 37 1.255 2.983 0.631 - 1TET H13 38 1.234 3.148 0.293 - 1TET H14 39 1.356 2.894 0.387 - 1TET H15 40 1.430 3.246 0.406 - 1TET H16 41 1.402 3.143 0.545 - 1TET H17 42 1.281 3.269 0.506 - 1TET H18 43 1.059 3.166 0.899 - 1TET H19 44 1.175 3.393 0.888 - 2TET C23 45 1.433 3.000 0.230 - 2TET O3 46 1.429 3.108 0.169 - 2TET C24 47 1.526 2.898 0.184 - 2TET C25 48 1.653 2.930 0.131 - 2TET C26 49 1.741 2.825 0.086 - 2TET C27 50 1.696 2.691 0.092 - 2TET C28 51 1.785 2.581 0.041 - 2TET C29 52 1.870 2.592 -0.075 - 2TET C30 53 1.958 2.490 -0.091 - 2TET C31 54 1.983 2.385 -0.005 - 2TET O4 55 2.096 2.308 -0.024 - 2TET C32 56 2.125 2.200 0.071 - 2TET C33 57 1.905 2.380 0.111 - 2TET C34 58 1.811 2.478 0.134 - 2TET C35 59 1.850 2.696 -0.179 - 2TET C36 60 1.956 2.763 -0.234 - 2TET C37 61 1.918 2.867 -0.322 - 2TET C38 62 1.784 2.897 -0.349 - 2TET C39 63 1.679 2.826 -0.298 - 2TET C40 64 1.717 2.723 -0.218 - 2TET C41 65 1.530 2.867 -0.323 - 2TET N2 66 1.495 2.816 -0.454 - 2TET C42 67 1.505 3.015 -0.305 - 2TET C43 68 1.568 2.663 0.136 - 2TET C44 69 1.488 2.768 0.187 - 2TET H20 70 1.691 3.031 0.125 - 2TET H21 71 1.842 2.850 0.056 - 2TET H22 72 2.025 2.499 -0.177 - 2TET H23 73 2.202 2.134 0.030 - 2TET H24 74 2.036 2.139 0.092 - 2TET H25 75 2.157 2.233 0.171 - 2TET H26 76 1.921 2.301 0.184 - 2TET H27 77 1.756 2.471 0.226 - 2TET H28 78 2.061 2.743 -0.215 - 2TET H29 79 1.996 2.920 -0.376 - 2TET H30 80 1.753 2.975 -0.418 - 2TET H31 81 1.634 2.671 -0.170 - 2TET H32 82 1.464 2.818 -0.251 - 2TET H33 83 1.526 2.867 -0.536 - 2TET H34 84 1.546 3.071 -0.389 - 2TET H35 85 1.544 3.051 -0.209 - 2TET H36 86 1.399 3.044 -0.310 - 2TET H37 87 1.527 2.563 0.131 - 2TET H38 88 1.392 2.748 0.233 - 3TET C45 89 1.437 2.696 -0.477 - 3TET O5 90 1.404 2.627 -0.380 - 3TET C46 91 1.417 2.655 -0.615 - 3TET C47 92 1.429 2.516 -0.642 - 3TET C48 93 1.422 2.464 -0.769 - 3TET C49 94 1.392 2.549 -0.877 - 3TET C50 95 1.382 2.497 -1.013 - 3TET C51 96 1.437 2.557 -1.129 - 3TET C52 97 1.415 2.499 -1.255 - 3TET C53 98 1.364 2.369 -1.271 - 3TET O6 99 1.345 2.328 -1.395 - 3TET C54 100 1.259 2.216 -1.424 - 3TET C55 101 1.317 2.312 -1.152 - 3TET C56 102 1.324 2.367 -1.027 - 3TET C57 103 1.509 2.685 -1.133 - 3TET C58 104 1.482 2.776 -1.236 - 3TET C59 105 1.550 2.899 -1.249 - 3TET C60 106 1.650 2.934 -1.152 - 3TET C61 107 1.677 2.845 -1.041 - 3TET C62 108 1.605 2.723 -1.034 - 3TET C63 109 1.780 2.883 -0.941 - 3TET N3 110 1.742 3.013 -0.885 - 3TET C64 111 1.925 2.879 -0.997 - 3TET C65 112 1.372 2.687 -0.849 - 3TET C66 113 1.387 2.739 -0.723 - 3TET H39 114 1.455 2.443 -0.565 - 3TET H40 115 1.443 2.360 -0.790 - 3TET H41 116 1.437 2.551 -1.348 - 3TET H42 117 1.257 2.193 -1.531 - 3TET H43 118 1.152 2.237 -1.413 - 3TET H44 119 1.292 2.131 -1.364 - 3TET H45 120 1.266 2.216 -1.151 - 3TET H46 121 1.280 2.317 -0.942 - 3TET H47 122 1.405 2.748 -1.307 - 3TET H48 123 1.526 2.957 -1.338 - 3TET H49 124 1.714 3.022 -1.167 - 3TET H50 125 1.628 2.659 -0.950 - 3TET H51 126 1.774 2.804 -0.866 - 3TET H52 127 1.757 3.100 -0.934 - 3TET H53 128 1.940 2.796 -1.065 - 3TET H54 129 1.984 2.852 -0.910 - 3TET H55 130 1.969 2.971 -1.037 - 3TET H56 131 1.348 2.751 -0.933 - 3TET H57 132 1.364 2.844 -0.703 - 4TET C67 133 1.673 3.035 -0.763 - 4TET O7 134 1.633 2.940 -0.693 - 4TET C68 135 1.641 3.170 -0.725 - 4TET C69 136 1.727 3.274 -0.761 - 4TET C70 137 1.705 3.409 -0.723 - 4TET C71 138 1.593 3.437 -0.649 - 4TET C72 139 1.571 3.576 -0.602 - 4TET C73 140 1.536 3.609 -0.475 - 4TET C74 141 1.518 3.744 -0.437 - 4TET C75 142 1.519 3.845 -0.535 - 4TET O8 143 1.506 3.982 -0.513 - 4TET C76 144 1.454 4.022 -0.383 - 4TET C77 145 1.559 3.810 -0.665 - 4TET C78 146 1.582 3.676 -0.697 - 4TET C79 147 1.547 3.519 -0.363 - 4TET C80 148 1.664 3.453 -0.336 - 4TET C81 149 1.682 3.366 -0.237 - 4TET C82 150 1.577 3.349 -0.149 - 4TET C83 151 1.451 3.410 -0.167 - 4TET C84 152 1.438 3.499 -0.270 - 4TET C85 153 1.341 3.375 -0.069 - 4TET N4 154 1.383 3.384 0.069 - 4TET C86 155 1.285 3.237 -0.095 - 4TET C87 156 1.507 3.333 -0.606 - 4TET C88 157 1.528 3.200 -0.651 - 4TET H58 158 1.823 3.257 -0.809 - 4TET H59 159 1.779 3.486 -0.747 - 4TET H60 160 1.514 3.774 -0.333 - 4TET H61 161 1.345 4.003 -0.383 - 4TET H62 162 1.464 4.130 -0.377 - 4TET H63 163 1.493 3.980 -0.291 - 4TET H64 164 1.566 3.887 -0.742 - 4TET H65 165 1.619 3.647 -0.794 - 4TET H66 166 1.752 3.469 -0.398 - 4TET H67 167 1.771 3.305 -0.223 - 4TET H68 168 1.586 3.272 -0.073 - 4TET H69 169 1.344 3.551 -0.287 - 4TET H70 170 1.256 3.441 -0.085 - 4TET H71 171 1.375 3.297 0.121 - 4TET H72 172 1.250 3.229 -0.198 - 4TET H73 173 1.202 3.216 -0.028 - 4TET H74 174 1.360 3.159 -0.079 - 4TET H75 175 1.421 3.359 -0.544 - 4TET H76 176 1.463 3.117 -0.625 - 5CAP C89 177 1.460 3.679 0.865 - 5CAP O9 178 1.381 3.557 0.866 - 5CAP H77 179 1.390 3.761 0.845 - 5CAP H78 180 1.535 3.671 0.786 - 5CAP H79 181 1.510 3.703 0.958 - 6CAP C90 182 1.505 3.664 0.365 - 6CAP C91 183 1.367 3.593 0.372 - 6CAP C92 184 1.254 3.693 0.343 - 6CAP C93 185 1.353 3.537 0.513 - 6CAP O10 186 1.354 3.483 0.282 - 6CAP C94 187 1.375 3.500 0.146 - 6CAP O11 188 1.370 3.609 0.091 - 6CAP H80 189 1.521 3.734 0.446 - 6CAP H81 190 1.513 3.717 0.270 - 6CAP H82 191 1.588 3.593 0.365 - 6CAP H83 192 1.235 3.766 0.422 - 6CAP H84 193 1.158 3.641 0.327 - 6CAP H85 194 1.265 3.752 0.251 - 6CAP H86 195 1.361 3.618 0.586 - 6CAP H87 196 1.257 3.486 0.524 - 6CAP H88 197 1.432 3.467 0.540 - 4.33303 4.33303 4.33303 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294000.0 - 197 - 1TET C1 1 1.461 3.501 -0.099 - 1TET O1 2 1.477 3.433 -0.199 - 1TET C2 3 1.435 3.418 0.016 - 1TET C3 4 1.377 3.289 0.012 - 1TET C4 5 1.361 3.212 0.127 - 1TET C5 6 1.393 3.257 0.255 - 1TET C6 7 1.364 3.176 0.374 - 1TET C7 8 1.384 3.035 0.382 - 1TET C8 9 1.341 2.958 0.491 - 1TET C9 10 1.284 3.024 0.602 - 1TET O2 11 1.255 2.943 0.708 - 1TET C10 12 1.201 2.992 0.829 - 1TET C11 13 1.256 3.164 0.594 - 1TET C12 14 1.304 3.236 0.483 - 1TET C13 15 1.454 2.952 0.281 - 1TET C14 16 1.586 2.972 0.249 - 1TET C15 17 1.657 2.888 0.167 - 1TET C16 18 1.598 2.775 0.107 - 1TET C17 19 1.466 2.742 0.145 - 1TET C18 20 1.392 2.831 0.230 - 1TET C19 21 1.388 2.627 0.081 - 1TET N1 22 1.457 2.500 0.106 - 1TET C20 23 1.369 2.654 -0.069 - 1TET C21 24 1.440 3.392 0.263 - 1TET C22 25 1.461 3.471 0.143 - 1TET H1 26 1.354 3.238 -0.080 - 1TET H2 27 1.319 3.113 0.114 - 1TET H3 28 1.360 2.851 0.500 - 1TET H4 29 1.187 2.906 0.896 - 1TET H5 30 1.102 3.036 0.814 - 1TET H6 31 1.271 3.066 0.870 - 1TET H7 32 1.214 3.216 0.679 - 1TET H8 33 1.279 3.342 0.483 - 1TET H9 34 1.634 3.062 0.286 - 1TET H10 35 1.762 2.909 0.148 - 1TET H11 36 1.646 2.722 0.024 - 1TET H12 37 1.289 2.812 0.256 - 1TET H13 38 1.292 2.626 0.134 - 1TET H14 39 1.547 2.501 0.059 - 1TET H15 40 1.457 2.687 -0.123 - 1TET H16 41 1.290 2.729 -0.071 - 1TET H17 42 1.339 2.560 -0.116 - 1TET H18 43 1.463 3.447 0.354 - 1TET H19 44 1.506 3.568 0.161 - 2TET C23 45 1.444 2.430 0.228 - 2TET O3 46 1.351 2.455 0.308 - 2TET C24 47 1.543 2.319 0.261 - 2TET C25 48 1.602 2.241 0.164 - 2TET C26 49 1.697 2.143 0.201 - 2TET C27 50 1.737 2.128 0.336 - 2TET C28 51 1.849 2.035 0.366 - 2TET C29 52 1.967 2.025 0.290 - 2TET C30 53 2.057 1.920 0.324 - 2TET C31 54 2.034 1.838 0.436 - 2TET O4 55 2.121 1.733 0.454 - 2TET C32 56 2.113 1.653 0.580 - 2TET C33 57 1.922 1.864 0.517 - 2TET C34 58 1.832 1.963 0.480 - 2TET C35 59 2.007 2.107 0.179 - 2TET C36 60 2.052 2.047 0.064 - 2TET C37 61 2.095 2.125 -0.046 - 2TET C38 62 2.083 2.269 -0.039 - 2TET C39 63 2.021 2.333 0.073 - 2TET C40 64 1.987 2.251 0.184 - 2TET C41 65 1.998 2.478 0.086 - 2TET N2 66 1.958 2.532 -0.043 - 2TET C42 67 2.128 2.544 0.137 - 2TET C43 68 1.668 2.197 0.432 - 2TET C44 69 1.571 2.293 0.399 - 2TET H20 70 1.584 2.256 0.057 - 2TET H21 71 1.750 2.085 0.126 - 2TET H22 72 2.149 1.908 0.269 - 2TET H23 73 2.144 1.719 0.661 - 2TET H24 74 2.190 1.575 0.580 - 2TET H25 75 2.018 1.607 0.610 - 2TET H26 76 1.901 1.811 0.610 - 2TET H27 77 1.744 1.969 0.543 - 2TET H28 78 2.059 1.939 0.055 - 2TET H29 79 2.146 2.081 -0.131 - 2TET H30 80 2.119 2.336 -0.116 - 2TET H31 81 1.940 2.298 0.269 - 2TET H32 82 1.920 2.489 0.162 - 2TET H33 83 2.029 2.577 -0.103 - 2TET H34 84 2.218 2.509 0.086 - 2TET H35 85 2.131 2.517 0.243 - 2TET H36 86 2.126 2.652 0.119 - 2TET H37 87 1.694 2.188 0.538 - 2TET H38 88 1.520 2.340 0.482 - 3TET C45 89 1.830 2.534 -0.094 - 3TET O5 90 1.740 2.478 -0.025 - 3TET C46 91 1.807 2.576 -0.233 - 3TET C47 92 1.882 2.681 -0.290 - 3TET C48 93 1.861 2.723 -0.428 - 3TET C49 94 1.765 2.653 -0.510 - 3TET C50 95 1.748 2.696 -0.650 - 3TET C51 96 1.739 2.831 -0.692 - 3TET C52 97 1.729 2.859 -0.831 - 3TET C53 98 1.723 2.760 -0.924 - 3TET O6 99 1.712 2.796 -1.057 - 3TET C54 100 1.678 2.691 -1.158 - 3TET C55 101 1.728 2.629 -0.881 - 3TET C56 102 1.738 2.598 -0.745 - 3TET C57 103 1.726 2.942 -0.598 - 3TET C58 104 1.819 3.045 -0.593 - 3TET C59 105 1.809 3.142 -0.495 - 3TET C60 106 1.699 3.151 -0.414 - 3TET C61 107 1.595 3.057 -0.420 - 3TET C62 108 1.615 2.948 -0.510 - 3TET C63 109 1.473 3.051 -0.327 - 3TET N3 110 1.394 3.174 -0.340 - 3TET C64 111 1.516 3.026 -0.185 - 3TET C65 112 1.684 2.549 -0.454 - 3TET C66 113 1.710 2.513 -0.319 - 3TET H39 114 1.964 2.728 -0.235 - 3TET H40 115 1.921 2.803 -0.469 - 3TET H41 116 1.716 2.963 -0.858 - 3TET H42 117 1.765 2.626 -1.176 - 3TET H43 118 1.658 2.747 -1.249 - 3TET H44 119 1.592 2.633 -1.126 - 3TET H45 120 1.734 2.547 -0.953 - 3TET H46 121 1.744 2.493 -0.717 - 3TET H47 122 1.903 3.037 -0.661 - 3TET H48 123 1.873 3.230 -0.500 - 3TET H49 124 1.680 3.238 -0.353 - 3TET H50 125 1.533 2.877 -0.520 - 3TET H51 126 1.419 2.960 -0.356 - 3TET H52 127 1.435 3.263 -0.316 - 3TET H53 128 1.562 3.116 -0.144 - 3TET H54 129 1.586 2.941 -0.175 - 3TET H55 130 1.433 3.006 -0.118 - 3TET H56 131 1.612 2.495 -0.515 - 3TET H57 132 1.655 2.428 -0.279 - 4TET C67 133 1.298 3.188 -0.441 - 4TET O7 134 1.225 3.093 -0.469 - 4TET C68 135 1.267 3.317 -0.508 - 4TET C69 136 1.364 3.416 -0.512 - 4TET C70 137 1.336 3.540 -0.569 - 4TET C71 138 1.205 3.565 -0.621 - 4TET C72 139 1.168 3.689 -0.685 - 4TET C73 140 1.057 3.771 -0.663 - 4TET C74 141 1.029 3.880 -0.749 - 4TET C75 142 1.111 3.916 -0.859 - 4TET O8 143 1.076 4.016 -0.951 - 4TET C76 144 1.189 4.077 -1.020 - 4TET C77 145 1.225 3.832 -0.876 - 4TET C78 146 1.255 3.725 -0.790 - 4TET C79 147 0.961 3.741 -0.558 - 4TET C80 148 0.819 3.752 -0.578 - 4TET C81 149 0.724 3.726 -0.475 - 4TET C82 150 0.770 3.687 -0.352 - 4TET C83 151 0.908 3.677 -0.320 - 4TET C84 152 0.997 3.708 -0.428 - 4TET C85 153 0.955 3.641 -0.181 - 4TET N4 154 0.999 3.757 -0.110 - 4TET C86 155 1.073 3.547 -0.188 - 4TET C87 156 1.110 3.455 -0.620 - 4TET C88 157 1.138 3.337 -0.560 - 4TET H58 158 1.462 3.397 -0.471 - 4TET H59 159 1.416 3.612 -0.577 - 4TET H60 160 0.940 3.941 -0.741 - 4TET H61 161 1.149 4.146 -1.094 - 4TET H62 162 1.242 3.997 -1.073 - 4TET H63 163 1.253 4.136 -0.952 - 4TET H64 164 1.299 3.853 -0.953 - 4TET H65 165 1.350 3.677 -0.811 - 4TET H66 166 0.776 3.778 -0.673 - 4TET H67 167 0.618 3.726 -0.497 - 4TET H68 168 0.689 3.673 -0.280 - 4TET H69 169 1.102 3.715 -0.400 - 4TET H70 170 0.869 3.594 -0.134 - 4TET H71 171 1.089 3.797 -0.129 - 4TET H72 172 1.077 3.487 -0.097 - 4TET H73 173 1.171 3.595 -0.188 - 4TET H74 174 1.060 3.479 -0.273 - 4TET H75 175 1.013 3.461 -0.667 - 4TET H76 176 1.054 3.267 -0.554 - 5CAP C89 177 1.440 3.701 -0.224 - 5CAP O9 178 1.446 3.638 -0.095 - 5CAP H77 179 1.474 3.804 -0.209 - 5CAP H78 180 1.334 3.711 -0.251 - 5CAP H79 181 1.512 3.661 -0.296 - 6CAP C90 182 0.817 4.072 0.111 - 6CAP C91 183 0.942 3.998 0.164 - 6CAP C92 184 0.918 3.918 0.292 - 6CAP C93 185 1.046 4.102 0.199 - 6CAP O10 186 1.006 3.922 0.057 - 6CAP C94 187 0.933 3.817 -0.010 - 6CAP O11 188 0.826 3.769 0.027 - 6CAP H80 189 0.769 4.130 0.190 - 6CAP H81 190 0.740 3.997 0.088 - 6CAP H82 191 0.833 4.131 0.021 - 6CAP H83 192 0.923 3.989 0.375 - 6CAP H84 193 0.993 3.840 0.312 - 6CAP H85 194 0.818 3.874 0.294 - 6CAP H86 195 1.142 4.064 0.236 - 6CAP H87 196 1.067 4.159 0.107 - 6CAP H88 197 1.007 4.175 0.270 - 4.33423 4.33423 4.33423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14000.0 - 197 - 1TET C1 1 0.734 2.590 0.518 - 1TET O1 2 0.716 2.700 0.575 - 1TET C2 3 0.875 2.535 0.511 - 1TET C3 4 0.987 2.600 0.576 - 1TET C4 5 1.112 2.536 0.578 - 1TET C5 6 1.129 2.407 0.527 - 1TET C6 7 1.257 2.330 0.528 - 1TET C7 8 1.343 2.318 0.642 - 1TET C8 9 1.456 2.241 0.628 - 1TET C9 10 1.481 2.159 0.518 - 1TET O2 11 1.595 2.079 0.522 - 1TET C10 12 1.629 1.991 0.418 - 1TET C11 13 1.398 2.165 0.407 - 1TET C12 14 1.295 2.254 0.410 - 1TET C13 15 1.327 2.392 0.768 - 1TET C14 16 1.201 2.382 0.838 - 1TET C15 17 1.182 2.445 0.958 - 1TET C16 18 1.284 2.524 1.016 - 1TET C17 19 1.410 2.534 0.943 - 1TET C18 20 1.432 2.470 0.819 - 1TET C19 21 1.515 2.623 1.011 - 1TET N1 22 1.563 2.724 0.917 - 1TET C20 23 1.639 2.544 1.057 - 1TET C21 24 1.022 2.346 0.460 - 1TET C22 25 0.897 2.407 0.460 - 1TET H1 26 0.970 2.697 0.623 - 1TET H2 27 1.198 2.587 0.619 - 1TET H3 28 1.529 2.245 0.708 - 1TET H4 29 1.544 1.926 0.399 - 1TET H5 30 1.713 1.929 0.449 - 1TET H6 31 1.646 2.042 0.323 - 1TET H7 32 1.424 2.100 0.324 - 1TET H8 33 1.236 2.255 0.318 - 1TET H9 34 1.129 2.318 0.789 - 1TET H10 35 1.089 2.422 1.009 - 1TET H11 36 1.265 2.574 1.110 - 1TET H12 37 1.532 2.481 0.779 - 1TET H13 38 1.468 2.662 1.102 - 1TET H14 39 1.551 2.706 0.817 - 1TET H15 40 1.691 2.500 0.972 - 1TET H16 41 1.615 2.473 1.136 - 1TET H17 42 1.717 2.612 1.094 - 1TET H18 43 1.036 2.244 0.430 - 1TET H19 44 0.812 2.356 0.414 - 2TET C23 45 1.620 2.844 0.954 - 2TET O3 46 1.602 2.871 1.071 - 2TET C24 47 1.666 2.934 0.854 - 2TET C25 48 1.722 2.889 0.733 - 2TET C26 49 1.789 2.983 0.648 - 2TET C27 50 1.795 3.121 0.681 - 2TET C28 51 1.860 3.222 0.601 - 2TET C29 52 1.832 3.253 0.466 - 2TET C30 53 1.921 3.335 0.400 - 2TET C31 54 2.034 3.401 0.459 - 2TET O4 55 2.125 3.484 0.398 - 2TET C32 56 2.127 3.477 0.258 - 2TET C33 57 2.046 3.380 0.595 - 2TET C34 58 1.959 3.293 0.666 - 2TET C35 59 1.721 3.189 0.397 - 2TET C36 60 1.592 3.185 0.460 - 2TET C37 61 1.480 3.120 0.408 - 2TET C38 62 1.493 3.060 0.285 - 2TET C39 63 1.614 3.068 0.208 - 2TET C40 64 1.727 3.130 0.272 - 2TET C41 65 1.631 3.014 0.068 - 2TET N2 66 1.529 3.072 -0.020 - 2TET C42 67 1.624 2.863 0.054 - 2TET C43 68 1.735 3.158 0.800 - 2TET C44 69 1.679 3.070 0.890 - 2TET H20 70 1.729 2.788 0.697 - 2TET H21 71 1.831 2.946 0.555 - 2TET H22 72 1.904 3.346 0.295 - 2TET H23 73 2.223 3.515 0.219 - 2TET H24 74 2.055 3.542 0.207 - 2TET H25 75 2.121 3.374 0.220 - 2TET H26 76 2.124 3.429 0.652 - 2TET H27 77 1.981 3.283 0.772 - 2TET H28 78 1.584 3.226 0.560 - 2TET H29 79 1.385 3.113 0.458 - 2TET H30 80 1.408 3.010 0.239 - 2TET H31 81 1.822 3.123 0.221 - 2TET H32 82 1.730 3.051 0.040 - 2TET H33 83 1.434 3.055 0.012 - 2TET H34 84 1.657 2.824 -0.043 - 2TET H35 85 1.529 2.818 0.085 - 2TET H36 86 1.700 2.826 0.124 - 2TET H37 87 1.734 3.260 0.835 - 2TET H38 88 1.629 3.108 0.977 - 3TET C45 89 1.545 3.078 -0.159 - 3TET O5 90 1.654 3.053 -0.208 - 3TET C46 91 1.424 3.105 -0.243 - 3TET C47 92 1.432 3.090 -0.384 - 3TET C48 93 1.319 3.104 -0.465 - 3TET C49 94 1.196 3.143 -0.407 - 3TET C50 95 1.072 3.173 -0.488 - 3TET C51 96 1.046 3.106 -0.608 - 3TET C52 97 0.938 3.147 -0.688 - 3TET C53 98 0.861 3.262 -0.660 - 3TET O6 99 0.757 3.296 -0.743 - 3TET C54 100 0.708 3.432 -0.748 - 3TET C55 101 0.894 3.321 -0.536 - 3TET C56 102 0.994 3.280 -0.453 - 3TET C57 103 1.113 2.982 -0.650 - 3TET C58 104 1.120 2.869 -0.567 - 3TET C59 105 1.199 2.760 -0.601 - 3TET C60 106 1.266 2.765 -0.725 - 3TET C61 107 1.253 2.871 -0.813 - 3TET C62 108 1.184 2.983 -0.774 - 3TET C63 109 1.331 2.872 -0.942 - 3TET N3 110 1.443 2.961 -0.922 - 3TET C64 111 1.247 2.915 -1.062 - 3TET C65 112 1.191 3.158 -0.268 - 3TET C66 113 1.301 3.142 -0.183 - 3TET H39 114 1.526 3.060 -0.428 - 3TET H40 115 1.329 3.087 -0.572 - 3TET H41 116 0.918 3.096 -0.782 - 3TET H42 117 0.791 3.502 -0.742 - 3TET H43 118 0.631 3.454 -0.674 - 3TET H44 119 0.667 3.448 -0.848 - 3TET H45 120 0.833 3.410 -0.521 - 3TET H46 121 1.015 3.339 -0.365 - 3TET H47 122 1.061 2.876 -0.475 - 3TET H48 123 1.219 2.672 -0.541 - 3TET H49 124 1.320 2.678 -0.763 - 3TET H50 125 1.184 3.069 -0.841 - 3TET H51 126 1.365 2.769 -0.953 - 3TET H52 127 1.424 3.061 -0.911 - 3TET H53 128 1.157 2.853 -1.066 - 3TET H54 129 1.304 2.901 -1.154 - 3TET H55 130 1.224 3.022 -1.057 - 3TET H56 131 1.100 3.190 -0.216 - 3TET H57 132 1.291 3.156 -0.076 - 4TET C67 133 1.574 2.928 -0.902 - 4TET O7 134 1.602 2.811 -0.931 - 4TET C68 135 1.674 3.032 -0.855 - 4TET C69 136 1.810 3.025 -0.892 - 4TET C70 137 1.905 3.107 -0.837 - 4TET C71 138 1.865 3.211 -0.752 - 4TET C72 139 1.970 3.303 -0.692 - 4TET C73 140 1.955 3.444 -0.675 - 4TET C74 141 2.065 3.514 -0.622 - 4TET C75 142 2.184 3.455 -0.585 - 4TET O8 143 2.281 3.531 -0.526 - 4TET C76 144 2.409 3.475 -0.512 - 4TET C77 145 2.196 3.314 -0.601 - 4TET C78 146 2.089 3.239 -0.652 - 4TET C79 147 1.831 3.524 -0.711 - 4TET C80 148 1.768 3.618 -0.628 - 4TET C81 149 1.656 3.689 -0.667 - 4TET C82 150 1.605 3.670 -0.799 - 4TET C83 151 1.669 3.582 -0.887 - 4TET C84 152 1.776 3.506 -0.836 - 4TET C85 153 1.613 3.557 -1.021 - 4TET N4 154 1.564 3.419 -1.010 - 4TET C86 155 1.718 3.561 -1.134 - 4TET C87 156 1.733 3.227 -0.712 - 4TET C88 157 1.634 3.134 -0.766 - 4TET H58 158 1.844 2.945 -0.959 - 4TET H59 159 2.006 3.093 -0.872 - 4TET H60 160 2.061 3.621 -0.603 - 4TET H61 161 2.411 3.387 -0.448 - 4TET H62 162 2.480 3.546 -0.466 - 4TET H63 163 2.446 3.450 -0.612 - 4TET H64 164 2.290 3.261 -0.589 - 4TET H65 165 2.094 3.130 -0.660 - 4TET H66 166 1.808 3.610 -0.527 - 4TET H67 167 1.603 3.752 -0.596 - 4TET H68 168 1.522 3.735 -0.829 - 4TET H69 169 1.825 3.435 -0.902 - 4TET H70 170 1.525 3.619 -1.039 - 4TET H71 171 1.632 3.341 -1.017 - 4TET H72 172 1.777 3.470 -1.125 - 4TET H73 173 1.777 3.654 -1.131 - 4TET H74 174 1.661 3.559 -1.228 - 4TET H75 175 1.704 3.303 -0.640 - 4TET H76 176 1.529 3.140 -0.739 - 5CAP C89 177 0.522 2.589 0.418 - 5CAP O9 178 0.637 2.514 0.459 - 5CAP H77 179 0.550 2.691 0.386 - 5CAP H78 180 0.446 2.591 0.496 - 5CAP H79 181 0.471 2.538 0.335 - 6CAP C90 182 1.152 3.584 -0.877 - 6CAP C91 183 1.210 3.444 -0.893 - 6CAP C92 184 1.124 3.362 -0.991 - 6CAP C93 185 1.221 3.384 -0.752 - 6CAP O10 186 1.340 3.472 -0.957 - 6CAP C94 187 1.437 3.382 -0.960 - 6CAP O11 188 1.419 3.261 -0.949 - 6CAP H80 189 1.229 3.654 -0.847 - 6CAP H81 190 1.073 3.586 -0.801 - 6CAP H82 191 1.112 3.622 -0.971 - 6CAP H83 192 1.137 3.396 -1.095 - 6CAP H84 193 1.020 3.359 -0.957 - 6CAP H85 194 1.158 3.258 -0.994 - 6CAP H86 195 1.282 3.447 -0.687 - 6CAP H87 196 1.130 3.379 -0.691 - 6CAP H88 197 1.257 3.281 -0.751 - 4.36001 4.36001 4.36001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22000.0 - 197 - 1TET C1 1 1.149 2.663 0.879 - 1TET O1 2 1.130 2.566 0.808 - 1TET C2 3 1.096 2.791 0.830 - 1TET C3 4 1.072 2.902 0.909 - 1TET C4 5 1.023 3.032 0.862 - 1TET C5 6 0.997 3.046 0.726 - 1TET C6 7 0.930 3.172 0.681 - 1TET C7 8 0.960 3.246 0.559 - 1TET C8 9 0.898 3.376 0.545 - 1TET C9 10 0.803 3.420 0.630 - 1TET O2 11 0.755 3.548 0.605 - 1TET C10 12 0.663 3.601 0.698 - 1TET C11 13 0.765 3.337 0.739 - 1TET C12 14 0.828 3.220 0.760 - 1TET C13 15 1.057 3.198 0.459 - 1TET C14 16 1.020 3.205 0.324 - 1TET C15 17 1.122 3.171 0.228 - 1TET C16 18 1.254 3.137 0.272 - 1TET C17 19 1.283 3.130 0.408 - 1TET C18 20 1.183 3.157 0.495 - 1TET C19 21 1.422 3.108 0.459 - 1TET N1 22 1.539 3.143 0.377 - 1TET C20 23 1.433 2.960 0.484 - 1TET C21 24 1.005 2.930 0.645 - 1TET C22 25 1.060 2.811 0.690 - 1TET H1 26 1.110 2.905 1.011 - 1TET H2 27 1.006 3.112 0.933 - 1TET H3 28 0.929 3.436 0.461 - 1TET H4 29 0.619 3.696 0.667 - 1TET H5 30 0.713 3.622 0.792 - 1TET H6 31 0.582 3.529 0.716 - 1TET H7 32 0.690 3.374 0.809 - 1TET H8 33 0.794 3.163 0.846 - 1TET H9 34 0.930 3.256 0.288 - 1TET H10 35 1.104 3.195 0.124 - 1TET H11 36 1.322 3.115 0.191 - 1TET H12 37 1.222 3.144 0.596 - 1TET H13 38 1.432 3.160 0.555 - 1TET H14 39 1.579 3.064 0.325 - 1TET H15 40 1.532 2.925 0.513 - 1TET H16 41 1.409 2.908 0.391 - 1TET H17 42 1.362 2.930 0.562 - 1TET H18 43 0.991 2.944 0.538 - 1TET H19 44 1.066 2.727 0.623 - 2TET C23 45 1.581 3.270 0.349 - 2TET O3 46 1.523 3.361 0.402 - 2TET C24 47 1.700 3.293 0.265 - 2TET C25 48 1.806 3.200 0.254 - 2TET C26 49 1.925 3.239 0.189 - 2TET C27 50 1.934 3.361 0.123 - 2TET C28 51 2.057 3.396 0.052 - 2TET C29 52 2.056 3.463 -0.074 - 2TET C30 53 2.180 3.499 -0.127 - 2TET C31 54 2.305 3.471 -0.068 - 2TET O4 55 2.428 3.503 -0.124 - 2TET C32 56 2.489 3.395 -0.202 - 2TET C33 57 2.305 3.413 0.059 - 2TET C34 58 2.183 3.370 0.114 - 2TET C35 59 1.937 3.487 -0.159 - 2TET C36 60 1.917 3.612 -0.220 - 2TET C37 61 1.806 3.632 -0.300 - 2TET C38 62 1.723 3.523 -0.322 - 2TET C39 63 1.741 3.403 -0.265 - 2TET C40 64 1.850 3.383 -0.188 - 2TET C41 65 1.644 3.298 -0.290 - 2TET N2 66 1.631 3.272 -0.430 - 2TET C42 67 1.514 3.322 -0.216 - 2TET C43 68 1.822 3.446 0.126 - 2TET C44 69 1.712 3.418 0.200 - 2TET H20 70 1.800 3.104 0.304 - 2TET H21 71 2.005 3.165 0.181 - 2TET H22 72 2.179 3.560 -0.217 - 2TET H23 73 2.596 3.412 -0.217 - 2TET H24 74 2.431 3.367 -0.289 - 2TET H25 75 2.481 3.307 -0.137 - 2TET H26 76 2.401 3.381 0.098 - 2TET H27 77 2.182 3.317 0.208 - 2TET H28 78 1.975 3.694 -0.182 - 2TET H29 79 1.789 3.732 -0.339 - 2TET H30 80 1.630 3.543 -0.374 - 2TET H31 81 1.866 3.288 -0.139 - 2TET H32 82 1.681 3.207 -0.242 - 2TET H33 83 1.563 3.324 -0.486 - 2TET H34 84 1.445 3.240 -0.238 - 2TET H35 85 1.472 3.416 -0.251 - 2TET H36 86 1.525 3.325 -0.106 - 2TET H37 87 1.826 3.544 0.079 - 2TET H38 88 1.637 3.494 0.202 - 3TET C45 89 1.704 3.176 -0.497 - 3TET O5 90 1.774 3.098 -0.435 - 3TET C46 91 1.687 3.167 -0.646 - 3TET C47 92 1.750 3.066 -0.719 - 3TET C48 93 1.729 3.048 -0.855 - 3TET C49 94 1.646 3.134 -0.925 - 3TET C50 95 1.630 3.116 -1.071 - 3TET C51 96 1.504 3.100 -1.138 - 3TET C52 97 1.503 3.082 -1.280 - 3TET C53 98 1.620 3.049 -1.350 - 3TET O6 99 1.619 3.007 -1.477 - 3TET C54 100 1.496 2.967 -1.546 - 3TET C55 101 1.746 3.049 -1.283 - 3TET C56 102 1.745 3.089 -1.151 - 3TET C57 103 1.374 3.103 -1.061 - 3TET C58 104 1.273 3.193 -1.094 - 3TET C59 105 1.150 3.191 -1.033 - 3TET C60 106 1.127 3.104 -0.926 - 3TET C61 107 1.229 3.009 -0.891 - 3TET C62 108 1.349 3.009 -0.962 - 3TET C63 109 1.187 2.906 -0.796 - 3TET N3 110 1.285 2.894 -0.695 - 3TET C64 111 1.171 2.770 -0.874 - 3TET C65 112 1.578 3.234 -0.857 - 3TET C66 113 1.596 3.247 -0.719 - 3TET H39 114 1.823 3.000 -0.672 - 3TET H40 115 1.780 2.961 -0.897 - 3TET H41 116 1.407 3.072 -1.328 - 3TET H42 117 1.432 2.910 -1.478 - 3TET H43 118 1.528 2.916 -1.638 - 3TET H44 119 1.447 3.061 -1.575 - 3TET H45 120 1.836 3.011 -1.331 - 3TET H46 121 1.841 3.096 -1.101 - 3TET H47 122 1.278 3.254 -1.184 - 3TET H48 123 1.075 3.267 -1.053 - 3TET H49 124 1.031 3.101 -0.875 - 3TET H50 125 1.423 2.932 -0.940 - 3TET H51 126 1.093 2.933 -0.746 - 3TET H52 127 1.382 2.901 -0.726 - 3TET H53 128 1.091 2.780 -0.947 - 3TET H54 129 1.146 2.690 -0.804 - 3TET H55 130 1.264 2.737 -0.923 - 3TET H56 131 1.520 3.306 -0.914 - 3TET H57 132 1.545 3.330 -0.671 - 4TET C67 133 1.275 2.809 -0.586 - 4TET O7 134 1.167 2.772 -0.546 - 4TET C68 135 1.395 2.764 -0.520 - 4TET C69 136 1.515 2.835 -0.532 - 4TET C70 137 1.630 2.782 -0.472 - 4TET C71 138 1.623 2.665 -0.402 - 4TET C72 139 1.740 2.600 -0.344 - 4TET C73 140 1.738 2.553 -0.206 - 4TET C74 141 1.843 2.479 -0.159 - 4TET C75 142 1.956 2.449 -0.234 - 4TET O8 143 2.051 2.360 -0.187 - 4TET C76 144 2.188 2.390 -0.193 - 4TET C77 145 1.967 2.500 -0.360 - 4TET C78 146 1.861 2.573 -0.416 - 4TET C79 147 1.639 2.582 -0.094 - 4TET C80 148 1.590 2.481 -0.010 - 4TET C81 149 1.494 2.506 0.088 - 4TET C82 150 1.449 2.641 0.102 - 4TET C83 151 1.483 2.736 0.008 - 4TET C84 152 1.581 2.704 -0.085 - 4TET C85 153 1.410 2.866 0.004 - 4TET N4 154 1.308 2.846 -0.104 - 4TET C86 155 1.490 2.986 -0.027 - 4TET C87 156 1.509 2.602 -0.382 - 4TET C88 157 1.393 2.649 -0.442 - 4TET H58 158 1.524 2.926 -0.590 - 4TET H59 159 1.725 2.832 -0.487 - 4TET H60 160 1.856 2.436 -0.060 - 4TET H61 161 2.208 2.474 -0.126 - 4TET H62 162 2.216 2.427 -0.292 - 4TET H63 163 2.255 2.308 -0.169 - 4TET H64 164 2.049 2.473 -0.425 - 4TET H65 165 1.870 2.593 -0.523 - 4TET H66 166 1.625 2.379 -0.020 - 4TET H67 167 1.448 2.432 0.152 - 4TET H68 168 1.384 2.659 0.186 - 4TET H69 169 1.607 2.780 -0.159 - 4TET H70 170 1.360 2.878 0.101 - 4TET H71 171 1.333 2.819 -0.199 - 4TET H72 172 1.424 3.074 -0.020 - 4TET H73 173 1.534 2.982 -0.127 - 4TET H74 174 1.575 2.998 0.039 - 4TET H75 175 1.501 2.500 -0.341 - 4TET H76 176 1.300 2.601 -0.415 - 5CAP C89 177 1.294 2.543 1.031 - 5CAP O9 178 1.222 2.664 0.995 - 5CAP H77 179 1.366 2.509 0.956 - 5CAP H78 180 1.223 2.465 1.057 - 5CAP H79 181 1.346 2.573 1.124 - 6CAP C90 182 0.990 2.649 0.085 - 6CAP C91 183 1.016 2.802 0.120 - 6CAP C92 184 1.026 2.824 0.272 - 6CAP C93 185 0.898 2.893 0.068 - 6CAP O10 186 1.139 2.849 0.063 - 6CAP C94 187 1.176 2.826 -0.067 - 6CAP O11 188 1.113 2.767 -0.155 - 6CAP H80 189 0.922 2.600 0.155 - 6CAP H81 190 1.084 2.596 0.095 - 6CAP H82 191 0.951 2.632 -0.017 - 6CAP H83 192 0.940 2.782 0.326 - 6CAP H84 193 1.033 2.930 0.293 - 6CAP H85 194 1.117 2.773 0.304 - 6CAP H86 195 0.917 2.906 -0.038 - 6CAP H87 196 0.802 2.842 0.070 - 6CAP H88 197 0.901 2.989 0.121 - 4.36053 4.36053 4.36053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28000.0 - 197 - 1TET C1 1 1.430 2.985 0.687 - 1TET O1 2 1.406 3.039 0.790 - 1TET C2 3 1.367 2.858 0.666 - 1TET C3 4 1.399 2.777 0.556 - 1TET C4 5 1.335 2.661 0.520 - 1TET C5 6 1.243 2.604 0.615 - 1TET C6 7 1.167 2.483 0.590 - 1TET C7 8 1.144 2.384 0.686 - 1TET C8 9 1.069 2.267 0.654 - 1TET C9 10 1.022 2.243 0.528 - 1TET O2 11 0.976 2.120 0.502 - 1TET C10 12 0.910 2.079 0.386 - 1TET C11 13 1.046 2.346 0.431 - 1TET C12 14 1.115 2.468 0.461 - 1TET C13 15 1.217 2.385 0.815 - 1TET C14 16 1.149 2.384 0.935 - 1TET C15 17 1.217 2.394 1.060 - 1TET C16 18 1.361 2.389 1.058 - 1TET C17 19 1.429 2.407 0.941 - 1TET C18 20 1.359 2.402 0.821 - 1TET C19 21 1.586 2.417 0.943 - 1TET N1 22 1.636 2.490 0.815 - 1TET C20 23 1.641 2.273 0.939 - 1TET C21 24 1.211 2.683 0.728 - 1TET C22 25 1.270 2.807 0.749 - 1TET H1 26 1.480 2.808 0.490 - 1TET H2 27 1.361 2.607 0.431 - 1TET H3 28 1.065 2.190 0.730 - 1TET H4 29 0.895 1.970 0.389 - 1TET H5 30 0.965 2.104 0.295 - 1TET H6 31 0.813 2.128 0.382 - 1TET H7 32 1.018 2.334 0.327 - 1TET H8 33 1.143 2.539 0.384 - 1TET H9 34 1.040 2.376 0.932 - 1TET H10 35 1.168 2.387 1.156 - 1TET H11 36 1.425 2.372 1.145 - 1TET H12 37 1.416 2.410 0.728 - 1TET H13 38 1.623 2.464 1.035 - 1TET H14 39 1.688 2.436 0.747 - 1TET H15 40 1.747 2.273 0.908 - 1TET H16 41 1.590 2.206 0.869 - 1TET H17 42 1.625 2.214 1.030 - 1TET H18 43 1.138 2.650 0.801 - 1TET H19 44 1.236 2.860 0.838 - 2TET C23 45 1.662 2.625 0.805 - 2TET O3 46 1.644 2.687 0.908 - 2TET C24 47 1.716 2.682 0.681 - 2TET C25 48 1.716 2.606 0.564 - 2TET C26 49 1.759 2.664 0.442 - 2TET C27 50 1.810 2.792 0.436 - 2TET C28 51 1.862 2.846 0.307 - 2TET C29 52 1.785 2.832 0.189 - 2TET C30 53 1.845 2.859 0.062 - 2TET C31 54 1.976 2.888 0.045 - 2TET O4 55 2.037 2.921 -0.071 - 2TET C32 56 1.972 2.883 -0.190 - 2TET C33 57 2.052 2.910 0.161 - 2TET C34 58 1.995 2.887 0.292 - 2TET C35 59 1.635 2.820 0.196 - 2TET C36 60 1.562 2.916 0.266 - 2TET C37 61 1.420 2.902 0.263 - 2TET C38 62 1.352 2.809 0.188 - 2TET C39 63 1.435 2.723 0.109 - 2TET C40 64 1.574 2.726 0.114 - 2TET C41 65 1.369 2.624 0.021 - 2TET N2 66 1.306 2.695 -0.089 - 2TET C42 67 1.255 2.538 0.083 - 2TET C43 68 1.813 2.864 0.550 - 2TET C44 69 1.765 2.807 0.673 - 2TET H20 70 1.684 2.503 0.568 - 2TET H21 71 1.753 2.608 0.350 - 2TET H22 72 1.777 2.855 -0.022 - 2TET H23 73 2.038 2.893 -0.278 - 2TET H24 74 1.883 2.942 -0.215 - 2TET H25 75 1.923 2.785 -0.186 - 2TET H26 76 2.156 2.940 0.145 - 2TET H27 77 2.058 2.914 0.375 - 2TET H28 78 1.609 3.000 0.315 - 2TET H29 79 1.353 2.964 0.324 - 2TET H30 80 1.244 2.806 0.189 - 2TET H31 81 1.627 2.658 0.048 - 2TET H32 82 1.438 2.547 -0.013 - 2TET H33 83 1.228 2.756 -0.065 - 2TET H34 84 1.160 2.590 0.087 - 2TET H35 85 1.284 2.501 0.181 - 2TET H36 86 1.243 2.454 0.014 - 2TET H37 87 1.853 2.965 0.555 - 2TET H38 88 1.781 2.879 0.752 - 3TET C45 89 1.307 2.648 -0.222 - 3TET O5 90 1.378 2.554 -0.256 - 3TET C46 91 1.207 2.699 -0.314 - 3TET C47 92 1.098 2.759 -0.267 - 3TET C48 93 1.004 2.817 -0.352 - 3TET C49 94 1.018 2.818 -0.487 - 3TET C50 95 0.914 2.884 -0.570 - 3TET C51 96 0.949 2.963 -0.682 - 3TET C52 97 0.846 3.021 -0.759 - 3TET C53 98 0.713 3.000 -0.738 - 3TET O6 99 0.618 3.053 -0.823 - 3TET C54 100 0.600 2.995 -0.948 - 3TET C55 101 0.683 2.933 -0.620 - 3TET C56 102 0.775 2.868 -0.541 - 3TET C57 103 1.086 2.996 -0.718 - 3TET C58 104 1.130 2.975 -0.849 - 3TET C59 105 1.261 3.013 -0.883 - 3TET C60 106 1.340 3.082 -0.790 - 3TET C61 107 1.296 3.102 -0.655 - 3TET C62 108 1.164 3.060 -0.618 - 3TET C63 109 1.387 3.182 -0.561 - 3TET N3 110 1.444 3.301 -0.622 - 3TET C64 111 1.502 3.088 -0.533 - 3TET C65 112 1.132 2.756 -0.535 - 3TET C66 113 1.228 2.695 -0.452 - 3TET H39 114 1.082 2.777 -0.161 - 3TET H40 115 0.919 2.864 -0.302 - 3TET H41 116 0.870 3.082 -0.844 - 3TET H42 117 0.624 2.889 -0.955 - 3TET H43 118 0.670 3.038 -1.020 - 3TET H44 119 0.495 3.012 -0.977 - 3TET H45 120 0.578 2.921 -0.594 - 3TET H46 121 0.745 2.806 -0.457 - 3TET H47 122 1.067 2.926 -0.922 - 3TET H48 123 1.296 2.979 -0.980 - 3TET H49 124 1.433 3.121 -0.826 - 3TET H50 125 1.128 3.076 -0.517 - 3TET H51 126 1.335 3.209 -0.468 - 3TET H52 127 1.540 3.308 -0.658 - 3TET H53 128 1.455 2.996 -0.497 - 3TET H54 129 1.573 3.128 -0.459 - 3TET H55 130 1.556 3.065 -0.624 - 3TET H56 131 1.156 2.738 -0.639 - 3TET H57 132 1.313 2.640 -0.491 - 4TET C67 133 1.375 3.420 -0.621 - 4TET O7 134 1.263 3.419 -0.570 - 4TET C68 135 1.432 3.542 -0.673 - 4TET C69 136 1.373 3.659 -0.641 - 4TET C70 137 1.414 3.782 -0.690 - 4TET C71 138 1.511 3.783 -0.791 - 4TET C72 139 1.561 3.917 -0.837 - 4TET C73 140 1.700 3.960 -0.841 - 4TET C74 141 1.728 4.097 -0.878 - 4TET C75 142 1.629 4.191 -0.915 - 4TET O8 143 1.667 4.312 -0.961 - 4TET C76 144 1.574 4.411 -0.975 - 4TET C77 145 1.498 4.143 -0.915 - 4TET C78 146 1.468 4.011 -0.877 - 4TET C79 147 1.815 3.872 -0.804 - 4TET C80 148 1.916 3.837 -0.898 - 4TET C81 149 2.011 3.734 -0.866 - 4TET C82 150 2.000 3.673 -0.740 - 4TET C83 151 1.895 3.704 -0.649 - 4TET C84 152 1.801 3.806 -0.683 - 4TET C85 153 1.867 3.630 -0.516 - 4TET N4 154 1.765 3.530 -0.542 - 4TET C86 155 1.826 3.723 -0.398 - 4TET C87 156 1.566 3.662 -0.832 - 4TET C88 157 1.533 3.540 -0.770 - 4TET H58 158 1.289 3.663 -0.573 - 4TET H59 159 1.366 3.874 -0.660 - 4TET H60 160 1.832 4.127 -0.883 - 4TET H61 161 1.626 4.505 -0.998 - 4TET H62 162 1.525 4.425 -0.880 - 4TET H63 163 1.498 4.390 -1.052 - 4TET H64 164 1.412 4.207 -0.936 - 4TET H65 165 1.364 3.977 -0.877 - 4TET H66 166 1.921 3.890 -0.991 - 4TET H67 167 2.096 3.715 -0.931 - 4TET H68 168 2.074 3.597 -0.720 - 4TET H69 169 1.717 3.834 -0.620 - 4TET H70 170 1.963 3.586 -0.487 - 4TET H71 171 1.693 3.556 -0.610 - 4TET H72 172 1.838 3.665 -0.306 - 4TET H73 173 1.721 3.745 -0.416 - 4TET H74 174 1.885 3.815 -0.403 - 4TET H75 175 1.644 3.662 -0.908 - 4TET H76 176 1.589 3.454 -0.805 - 5CAP C89 177 1.609 3.145 0.624 - 5CAP O9 178 1.512 3.039 0.591 - 5CAP H77 179 1.560 3.240 0.648 - 5CAP H78 180 1.674 3.154 0.537 - 5CAP H79 181 1.667 3.102 0.706 - 6CAP C90 182 2.022 3.224 -0.653 - 6CAP C91 183 1.965 3.227 -0.513 - 6CAP C92 184 2.086 3.205 -0.410 - 6CAP C93 185 1.869 3.111 -0.491 - 6CAP O10 186 1.905 3.350 -0.482 - 6CAP C94 187 1.798 3.400 -0.550 - 6CAP O11 188 1.722 3.332 -0.617 - 6CAP H80 189 2.075 3.131 -0.676 - 6CAP H81 190 2.090 3.309 -0.656 - 6CAP H82 191 1.949 3.246 -0.731 - 6CAP H83 192 2.120 3.102 -0.404 - 6CAP H84 193 2.050 3.232 -0.311 - 6CAP H85 194 2.168 3.275 -0.432 - 6CAP H86 195 1.784 3.129 -0.557 - 6CAP H87 196 1.919 3.020 -0.521 - 6CAP H88 197 1.830 3.111 -0.389 - 4.35291 4.35291 4.35291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32000.0 - 197 - 1TET C1 1 1.423 2.739 1.441 - 1TET O1 2 1.541 2.763 1.468 - 1TET C2 3 1.390 2.746 1.298 - 1TET C3 4 1.466 2.828 1.212 - 1TET C4 5 1.428 2.850 1.084 - 1TET C5 6 1.304 2.801 1.034 - 1TET C6 7 1.251 2.832 0.901 - 1TET C7 8 1.332 2.813 0.782 - 1TET C8 9 1.265 2.832 0.662 - 1TET C9 10 1.132 2.869 0.656 - 1TET O2 11 1.086 2.868 0.530 - 1TET C10 12 0.950 2.853 0.506 - 1TET C11 13 1.062 2.906 0.768 - 1TET C12 14 1.117 2.873 0.889 - 1TET C13 15 1.474 2.750 0.792 - 1TET C14 16 1.494 2.637 0.864 - 1TET C15 17 1.617 2.583 0.859 - 1TET C16 18 1.727 2.633 0.793 - 1TET C17 19 1.712 2.752 0.724 - 1TET C18 20 1.579 2.811 0.719 - 1TET C19 21 1.835 2.818 0.660 - 1TET N1 22 1.898 2.748 0.549 - 1TET C20 23 1.944 2.836 0.764 - 1TET C21 24 1.222 2.727 1.120 - 1TET C22 25 1.266 2.701 1.247 - 1TET H1 26 1.554 2.876 1.252 - 1TET H2 27 1.480 2.922 1.022 - 1TET H3 28 1.315 2.804 0.570 - 1TET H4 29 0.899 2.949 0.515 - 1TET H5 30 0.909 2.783 0.581 - 1TET H6 31 0.931 2.818 0.404 - 1TET H7 32 0.960 2.942 0.757 - 1TET H8 33 1.056 2.895 0.976 - 1TET H9 34 1.416 2.591 0.924 - 1TET H10 35 1.628 2.488 0.912 - 1TET H11 36 1.824 2.583 0.799 - 1TET H12 37 1.567 2.900 0.658 - 1TET H13 38 1.798 2.916 0.628 - 1TET H14 39 1.863 2.657 0.520 - 1TET H15 40 2.030 2.887 0.717 - 1TET H16 41 1.969 2.738 0.803 - 1TET H17 42 1.912 2.901 0.847 - 1TET H18 43 1.123 2.696 1.088 - 1TET H19 44 1.202 2.637 1.308 - 2TET C23 45 1.959 2.817 0.440 - 2TET O3 46 1.958 2.938 0.450 - 2TET C24 47 2.008 2.754 0.313 - 2TET C25 48 2.017 2.827 0.193 - 2TET C26 49 2.070 2.764 0.080 - 2TET C27 50 2.096 2.625 0.077 - 2TET C28 51 2.148 2.558 -0.044 - 2TET C29 52 2.080 2.457 -0.117 - 2TET C30 53 2.150 2.396 -0.221 - 2TET C31 54 2.283 2.430 -0.249 - 2TET O4 55 2.331 2.360 -0.364 - 2TET C32 56 2.451 2.396 -0.421 - 2TET C33 57 2.349 2.529 -0.174 - 2TET C34 58 2.282 2.589 -0.073 - 2TET C35 59 1.939 2.419 -0.094 - 2TET C36 60 1.900 2.282 -0.100 - 2TET C37 61 1.762 2.250 -0.079 - 2TET C38 62 1.668 2.353 -0.064 - 2TET C39 63 1.705 2.479 -0.068 - 2TET C40 64 1.841 2.513 -0.081 - 2TET C41 65 1.602 2.591 -0.042 - 2TET N2 66 1.541 2.635 -0.173 - 2TET C42 67 1.666 2.716 0.027 - 2TET C43 68 2.078 2.549 0.197 - 2TET C44 69 2.032 2.613 0.313 - 2TET H20 70 1.987 2.931 0.190 - 2TET H21 71 2.093 2.816 -0.013 - 2TET H22 72 2.099 2.326 -0.288 - 2TET H23 73 2.541 2.370 -0.365 - 2TET H24 74 2.448 2.503 -0.443 - 2TET H25 75 2.463 2.338 -0.513 - 2TET H26 76 2.449 2.557 -0.205 - 2TET H27 77 2.331 2.662 -0.009 - 2TET H28 78 1.969 2.202 -0.121 - 2TET H29 79 1.729 2.148 -0.082 - 2TET H30 80 1.567 2.319 -0.043 - 2TET H31 81 1.863 2.619 -0.085 - 2TET H32 82 1.528 2.548 0.026 - 2TET H33 83 1.594 2.708 -0.220 - 2TET H34 84 1.585 2.773 0.075 - 2TET H35 85 1.700 2.784 -0.051 - 2TET H36 86 1.737 2.685 0.103 - 2TET H37 87 2.093 2.442 0.203 - 2TET H38 88 2.014 2.553 0.401 - 3TET C45 89 1.429 2.591 -0.232 - 3TET O5 90 1.371 2.497 -0.177 - 3TET C46 91 1.364 2.671 -0.344 - 3TET C47 92 1.402 2.796 -0.385 - 3TET C48 93 1.351 2.855 -0.508 - 3TET C49 94 1.254 2.787 -0.581 - 3TET C50 95 1.193 2.838 -0.702 - 3TET C51 96 1.269 2.891 -0.810 - 3TET C52 97 1.203 2.946 -0.921 - 3TET C53 98 1.069 2.942 -0.935 - 3TET O6 99 1.016 2.990 -1.052 - 3TET C54 100 0.885 2.963 -1.090 - 3TET C55 101 0.993 2.891 -0.828 - 3TET C56 102 1.055 2.837 -0.718 - 3TET C57 103 1.416 2.922 -0.803 - 3TET C58 104 1.514 2.822 -0.800 - 3TET C59 105 1.652 2.858 -0.798 - 3TET C60 106 1.692 2.986 -0.798 - 3TET C61 107 1.601 3.094 -0.794 - 3TET C62 108 1.462 3.062 -0.793 - 3TET C63 109 1.653 3.234 -0.779 - 3TET N3 110 1.581 3.311 -0.684 - 3TET C64 111 1.636 3.296 -0.916 - 3TET C65 112 1.212 2.660 -0.538 - 3TET C66 113 1.274 2.602 -0.422 - 3TET H39 114 1.473 2.847 -0.322 - 3TET H40 115 1.385 2.954 -0.533 - 3TET H41 116 1.262 2.998 -0.998 - 3TET H42 117 0.864 2.856 -1.079 - 3TET H43 118 0.871 3.005 -1.190 - 3TET H44 119 0.811 3.013 -1.028 - 3TET H45 120 0.886 2.873 -0.834 - 3TET H46 121 0.998 2.784 -0.642 - 3TET H47 122 1.500 2.714 -0.800 - 3TET H48 123 1.716 2.770 -0.795 - 3TET H49 124 1.800 3.001 -0.802 - 3TET H50 125 1.394 3.146 -0.794 - 3TET H51 126 1.759 3.241 -0.755 - 3TET H52 127 1.495 3.357 -0.715 - 3TET H53 128 1.717 3.250 -0.972 - 3TET H54 129 1.652 3.404 -0.922 - 3TET H55 130 1.542 3.268 -0.965 - 3TET H56 131 1.141 2.596 -0.587 - 3TET H57 132 1.256 2.498 -0.399 - 4TET C67 133 1.623 3.346 -0.561 - 4TET O7 134 1.729 3.302 -0.517 - 4TET C68 135 1.537 3.439 -0.488 - 4TET C69 136 1.585 3.518 -0.387 - 4TET C70 137 1.509 3.614 -0.318 - 4TET C71 138 1.376 3.624 -0.345 - 4TET C72 139 1.291 3.735 -0.287 - 4TET C73 140 1.182 3.801 -0.345 - 4TET C74 141 1.107 3.902 -0.278 - 4TET C75 142 1.129 3.928 -0.143 - 4TET O8 143 1.048 4.014 -0.070 - 4TET C76 144 1.108 4.098 0.026 - 4TET C77 145 1.246 3.871 -0.090 - 4TET C78 146 1.323 3.776 -0.156 - 4TET C79 147 1.126 3.782 -0.482 - 4TET C80 148 0.986 3.768 -0.501 - 4TET C81 149 0.932 3.751 -0.629 - 4TET C82 150 1.017 3.746 -0.740 - 4TET C83 151 1.160 3.766 -0.723 - 4TET C84 152 1.212 3.785 -0.594 - 4TET C85 153 1.244 3.749 -0.851 - 4TET N4 154 1.327 3.631 -0.824 - 4TET C86 155 1.323 3.884 -0.870 - 4TET C87 156 1.320 3.523 -0.429 - 4TET C88 157 1.402 3.436 -0.504 - 4TET H58 158 1.691 3.513 -0.367 - 4TET H59 159 1.565 3.679 -0.251 - 4TET H60 160 1.026 3.956 -0.327 - 4TET H61 161 1.147 4.039 0.110 - 4TET H62 162 1.038 4.173 0.062 - 4TET H63 163 1.193 4.143 -0.026 - 4TET H64 164 1.275 3.903 0.010 - 4TET H65 165 1.418 3.754 -0.110 - 4TET H66 166 0.914 3.771 -0.419 - 4TET H67 167 0.825 3.736 -0.629 - 4TET H68 168 0.975 3.725 -0.838 - 4TET H69 169 1.319 3.776 -0.583 - 4TET H70 170 1.180 3.726 -0.937 - 4TET H71 171 1.377 3.633 -0.735 - 4TET H72 172 1.408 3.895 -0.802 - 4TET H73 173 1.249 3.962 -0.851 - 4TET H74 174 1.367 3.880 -0.969 - 4TET H75 175 1.211 3.525 -0.436 - 4TET H76 176 1.354 3.365 -0.571 - 5CAP C89 177 1.377 2.724 1.674 - 5CAP O9 178 1.336 2.689 1.534 - 5CAP H77 179 1.436 2.640 1.709 - 5CAP H78 180 1.292 2.733 1.741 - 5CAP H79 181 1.436 2.816 1.674 - 6CAP C90 182 1.080 3.287 -0.865 - 6CAP C91 183 1.125 3.370 -0.982 - 6CAP C92 184 1.008 3.405 -1.074 - 6CAP C93 185 1.215 3.279 -1.071 - 6CAP O10 186 1.184 3.491 -0.943 - 6CAP C94 187 1.287 3.507 -0.855 - 6CAP O11 188 1.346 3.420 -0.803 - 6CAP H80 189 1.013 3.207 -0.897 - 6CAP H81 190 1.024 3.353 -0.799 - 6CAP H82 191 1.162 3.234 -0.816 - 6CAP H83 192 1.039 3.462 -1.161 - 6CAP H84 193 0.932 3.471 -1.031 - 6CAP H85 194 0.956 3.316 -1.114 - 6CAP H86 195 1.237 3.324 -1.168 - 6CAP H87 196 1.311 3.263 -1.020 - 6CAP H88 197 1.180 3.178 -1.090 - 4.35997 4.35997 4.35997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34000.0 - 197 - 1TET C1 1 0.832 3.102 0.475 - 1TET O1 2 0.875 3.209 0.443 - 1TET C2 3 0.928 2.985 0.483 - 1TET C3 4 1.065 3.013 0.465 - 1TET C4 5 1.162 2.909 0.469 - 1TET C5 6 1.127 2.774 0.489 - 1TET C6 7 1.226 2.658 0.485 - 1TET C7 8 1.351 2.668 0.555 - 1TET C8 9 1.438 2.556 0.546 - 1TET C9 10 1.409 2.444 0.473 - 1TET O2 11 1.499 2.338 0.470 - 1TET C10 12 1.443 2.207 0.459 - 1TET C11 13 1.296 2.442 0.397 - 1TET C12 14 1.199 2.543 0.416 - 1TET C13 15 1.391 2.783 0.648 - 1TET C14 16 1.304 2.829 0.747 - 1TET C15 17 1.337 2.939 0.824 - 1TET C16 18 1.458 3.007 0.806 - 1TET C17 19 1.552 2.961 0.710 - 1TET C18 20 1.517 2.848 0.632 - 1TET C19 21 1.682 3.049 0.698 - 1TET N1 22 1.754 3.000 0.588 - 1TET C20 23 1.761 3.047 0.823 - 1TET C21 24 0.990 2.747 0.505 - 1TET C22 25 0.893 2.848 0.503 - 1TET H1 26 1.102 3.113 0.446 - 1TET H2 27 1.265 2.936 0.450 - 1TET H3 28 1.529 2.568 0.606 - 1TET H4 29 1.517 2.128 0.482 - 1TET H5 30 1.427 2.184 0.354 - 1TET H6 31 1.351 2.195 0.516 - 1TET H7 32 1.275 2.358 0.333 - 1TET H8 33 1.110 2.531 0.355 - 1TET H9 34 1.205 2.786 0.764 - 1TET H10 35 1.274 2.970 0.908 - 1TET H11 36 1.471 3.094 0.869 - 1TET H12 37 1.580 2.802 0.557 - 1TET H13 38 1.652 3.153 0.681 - 1TET H14 39 1.800 2.909 0.598 - 1TET H15 40 1.698 3.083 0.905 - 1TET H16 41 1.852 3.108 0.819 - 1TET H17 42 1.794 2.948 0.854 - 1TET H18 43 0.961 2.644 0.525 - 1TET H19 44 0.789 2.829 0.523 - 2TET C23 45 1.802 3.079 0.484 - 2TET O3 46 1.781 3.198 0.485 - 2TET C24 47 1.861 3.004 0.366 - 2TET C25 48 1.908 3.083 0.259 - 2TET C26 49 1.966 3.025 0.147 - 2TET C27 50 1.970 2.883 0.137 - 2TET C28 51 2.015 2.814 0.012 - 2TET C29 52 1.955 2.694 -0.033 - 2TET C30 53 2.008 2.634 -0.153 - 2TET C31 54 2.121 2.689 -0.216 - 2TET O4 55 2.159 2.627 -0.330 - 2TET C32 56 2.238 2.706 -0.421 - 2TET C33 57 2.173 2.814 -0.170 - 2TET C34 58 2.124 2.870 -0.052 - 2TET C35 59 1.845 2.618 0.028 - 2TET C36 60 1.862 2.487 0.070 - 2TET C37 61 1.753 2.415 0.123 - 2TET C38 62 1.634 2.482 0.143 - 2TET C39 63 1.612 2.613 0.099 - 2TET C40 64 1.722 2.681 0.038 - 2TET C41 65 1.479 2.681 0.114 - 2TET N2 66 1.427 2.710 -0.012 - 2TET C42 67 1.501 2.813 0.202 - 2TET C43 68 1.932 2.808 0.248 - 2TET C44 69 1.873 2.871 0.361 - 2TET H20 70 1.895 3.191 0.250 - 2TET H21 71 2.015 3.085 0.071 - 2TET H22 72 1.962 2.541 -0.184 - 2TET H23 73 2.184 2.787 -0.470 - 2TET H24 74 2.261 2.649 -0.512 - 2TET H25 75 2.328 2.746 -0.373 - 2TET H26 76 2.262 2.856 -0.217 - 2TET H27 77 2.170 2.960 -0.014 - 2TET H28 78 1.954 2.434 0.050 - 2TET H29 79 1.761 2.308 0.145 - 2TET H30 80 1.557 2.420 0.189 - 2TET H31 81 1.716 2.785 0.007 - 2TET H32 82 1.412 2.615 0.170 - 2TET H33 83 1.468 2.784 -0.070 - 2TET H34 84 1.404 2.857 0.224 - 2TET H35 85 1.564 2.883 0.147 - 2TET H36 86 1.554 2.784 0.294 - 2TET H37 87 1.944 2.701 0.247 - 2TET H38 88 1.832 2.802 0.434 - 3TET C45 89 1.324 2.639 -0.071 - 3TET O5 90 1.286 2.537 -0.012 - 3TET C46 91 1.258 2.682 -0.195 - 3TET C47 92 1.312 2.794 -0.259 - 3TET C48 93 1.276 2.825 -0.387 - 3TET C49 94 1.167 2.762 -0.449 - 3TET C50 95 1.130 2.799 -0.593 - 3TET C51 96 1.218 2.826 -0.702 - 3TET C52 97 1.172 2.862 -0.826 - 3TET C53 98 1.037 2.877 -0.855 - 3TET O6 99 1.001 2.918 -0.981 - 3TET C54 100 0.866 2.901 -1.024 - 3TET C55 101 0.948 2.858 -0.748 - 3TET C56 102 0.996 2.823 -0.618 - 3TET C57 103 1.366 2.803 -0.697 - 3TET C58 104 1.409 2.678 -0.672 - 3TET C59 105 1.549 2.661 -0.674 - 3TET C60 106 1.642 2.768 -0.691 - 3TET C61 107 1.590 2.897 -0.719 - 3TET C62 108 1.450 2.910 -0.720 - 3TET C63 109 1.680 3.013 -0.765 - 3TET N3 110 1.675 3.133 -0.677 - 3TET C64 111 1.648 3.055 -0.910 - 3TET C65 112 1.101 2.657 -0.379 - 3TET C66 113 1.147 2.616 -0.254 - 3TET H39 114 1.400 2.843 -0.218 - 3TET H40 115 1.323 2.905 -0.442 - 3TET H41 116 1.247 2.884 -0.902 - 3TET H42 117 0.820 2.810 -0.986 - 3TET H43 118 0.870 2.900 -1.134 - 3TET H44 119 0.800 2.981 -0.992 - 3TET H45 120 0.843 2.880 -0.764 - 3TET H46 121 0.923 2.818 -0.538 - 3TET H47 122 1.336 2.600 -0.653 - 3TET H48 123 1.584 2.559 -0.656 - 3TET H49 124 1.749 2.749 -0.698 - 3TET H50 125 1.418 3.009 -0.752 - 3TET H51 126 1.783 2.977 -0.767 - 3TET H52 127 1.583 3.170 -0.651 - 3TET H53 128 1.698 3.149 -0.934 - 3TET H54 129 1.539 3.066 -0.911 - 3TET H55 130 1.683 2.975 -0.975 - 3TET H56 131 1.013 2.611 -0.424 - 3TET H57 132 1.107 2.532 -0.198 - 4TET C67 133 1.785 3.196 -0.623 - 4TET O7 134 1.895 3.166 -0.667 - 4TET C68 135 1.767 3.297 -0.517 - 4TET C69 136 1.871 3.390 -0.492 - 4TET C70 137 1.851 3.490 -0.393 - 4TET C71 138 1.736 3.498 -0.317 - 4TET C72 139 1.726 3.611 -0.220 - 4TET C73 140 1.607 3.684 -0.196 - 4TET C74 141 1.610 3.772 -0.085 - 4TET C75 142 1.725 3.797 -0.009 - 4TET O8 143 1.712 3.890 0.094 - 4TET C76 144 1.813 3.896 0.196 - 4TET C77 145 1.835 3.724 -0.033 - 4TET C78 146 1.841 3.634 -0.141 - 4TET C79 147 1.484 3.664 -0.267 - 4TET C80 148 1.367 3.630 -0.194 - 4TET C81 149 1.246 3.609 -0.266 - 4TET C82 150 1.240 3.618 -0.402 - 4TET C83 151 1.368 3.640 -0.477 - 4TET C84 152 1.479 3.672 -0.407 - 4TET C85 153 1.365 3.635 -0.626 - 4TET N4 154 1.431 3.515 -0.666 - 4TET C86 155 1.432 3.754 -0.698 - 4TET C87 156 1.629 3.411 -0.338 - 4TET C88 157 1.651 3.308 -0.436 - 4TET H58 158 1.963 3.389 -0.551 - 4TET H59 159 1.936 3.556 -0.374 - 4TET H60 160 1.523 3.833 -0.066 - 4TET H61 161 1.808 3.990 0.251 - 4TET H62 162 1.916 3.891 0.157 - 4TET H63 163 1.805 3.814 0.268 - 4TET H64 164 1.928 3.743 0.020 - 4TET H65 165 1.935 3.581 -0.152 - 4TET H66 166 1.379 3.605 -0.089 - 4TET H67 167 1.156 3.584 -0.211 - 4TET H68 168 1.146 3.603 -0.453 - 4TET H69 169 1.570 3.698 -0.461 - 4TET H70 170 1.259 3.636 -0.649 - 4TET H71 171 1.532 3.511 -0.656 - 4TET H72 172 1.412 3.754 -0.804 - 4TET H73 173 1.540 3.760 -0.679 - 4TET H74 174 1.391 3.848 -0.657 - 4TET H75 175 1.536 3.415 -0.283 - 4TET H76 176 1.569 3.238 -0.451 - 5CAP C89 177 0.611 3.183 0.477 - 5CAP O9 178 0.700 3.079 0.502 - 5CAP H77 179 0.622 3.263 0.550 - 5CAP H78 180 0.506 3.155 0.472 - 5CAP H79 181 0.636 3.219 0.376 - 6CAP C90 182 1.119 3.218 -0.595 - 6CAP C91 183 1.130 3.300 -0.733 - 6CAP C92 184 0.986 3.357 -0.760 - 6CAP C93 185 1.169 3.203 -0.841 - 6CAP O10 186 1.226 3.412 -0.728 - 6CAP C94 187 1.361 3.398 -0.701 - 6CAP O11 188 1.424 3.291 -0.700 - 6CAP H80 189 1.048 3.137 -0.604 - 6CAP H81 190 1.089 3.287 -0.516 - 6CAP H82 191 1.213 3.174 -0.560 - 6CAP H83 192 0.944 3.391 -0.665 - 6CAP H84 193 0.929 3.273 -0.796 - 6CAP H85 194 0.993 3.438 -0.834 - 6CAP H86 195 1.251 3.139 -0.807 - 6CAP H87 196 1.086 3.137 -0.866 - 6CAP H88 197 1.192 3.259 -0.933 - 4.35432 4.35432 4.35432 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40000.0 - 197 - 1TET C1 1 1.284 2.648 1.319 - 1TET O1 2 1.241 2.600 1.424 - 1TET C2 3 1.235 2.596 1.192 - 1TET C3 4 1.257 2.665 1.068 - 1TET C4 5 1.204 2.609 0.948 - 1TET C5 6 1.123 2.488 0.949 - 1TET C6 7 1.046 2.445 0.829 - 1TET C7 8 1.096 2.452 0.687 - 1TET C8 9 1.015 2.395 0.585 - 1TET C9 10 0.890 2.336 0.606 - 1TET O2 11 0.825 2.283 0.499 - 1TET C10 12 0.685 2.297 0.485 - 1TET C11 13 0.847 2.322 0.740 - 1TET C12 14 0.920 2.382 0.843 - 1TET C13 15 1.234 2.484 0.653 - 1TET C14 16 1.345 2.412 0.691 - 1TET C15 17 1.477 2.452 0.650 - 1TET C16 18 1.493 2.561 0.562 - 1TET C17 19 1.383 2.637 0.525 - 1TET C18 20 1.256 2.593 0.569 - 1TET C19 21 1.390 2.753 0.424 - 1TET N1 22 1.481 2.713 0.315 - 1TET C20 23 1.427 2.889 0.483 - 1TET C21 24 1.111 2.420 1.070 - 1TET C22 25 1.165 2.474 1.186 - 1TET H1 26 1.309 2.759 1.056 - 1TET H2 27 1.228 2.660 0.855 - 1TET H3 28 1.052 2.385 0.482 - 1TET H4 29 0.650 2.396 0.514 - 1TET H5 30 0.631 2.226 0.548 - 1TET H6 31 0.657 2.280 0.381 - 1TET H7 32 0.754 2.271 0.766 - 1TET H8 33 0.877 2.388 0.944 - 1TET H9 34 1.333 2.326 0.756 - 1TET H10 35 1.562 2.393 0.681 - 1TET H11 36 1.594 2.586 0.529 - 1TET H12 37 1.165 2.649 0.552 - 1TET H13 38 1.292 2.765 0.380 - 1TET H14 39 1.582 2.722 0.333 - 1TET H15 40 1.521 2.901 0.538 - 1TET H16 41 1.344 2.911 0.550 - 1TET H17 42 1.435 2.963 0.402 - 1TET H18 43 1.060 2.325 1.069 - 1TET H19 44 1.153 2.414 1.276 - 2TET C23 45 1.442 2.658 0.190 - 2TET O3 46 1.326 2.658 0.160 - 2TET C24 47 1.539 2.589 0.103 - 2TET C25 48 1.522 2.576 -0.040 - 2TET C26 49 1.613 2.515 -0.124 - 2TET C27 50 1.727 2.453 -0.067 - 2TET C28 51 1.806 2.353 -0.143 - 2TET C29 52 1.947 2.359 -0.151 - 2TET C30 53 2.012 2.245 -0.208 - 2TET C31 54 1.948 2.139 -0.263 - 2TET O4 55 2.015 2.029 -0.317 - 2TET C32 56 1.953 1.896 -0.305 - 2TET C33 57 1.803 2.146 -0.267 - 2TET C34 58 1.731 2.251 -0.201 - 2TET C35 59 2.025 2.472 -0.098 - 2TET C36 60 2.117 2.445 0.001 - 2TET C37 61 2.179 2.548 0.074 - 2TET C38 62 2.148 2.683 0.036 - 2TET C39 63 2.063 2.716 -0.074 - 2TET C40 64 2.001 2.607 -0.133 - 2TET C41 65 2.043 2.861 -0.112 - 2TET N2 66 1.903 2.891 -0.115 - 2TET C42 67 2.093 2.898 -0.255 - 2TET C43 68 1.753 2.470 0.070 - 2TET C44 69 1.658 2.538 0.153 - 2TET H20 70 1.433 2.623 -0.080 - 2TET H21 71 1.587 2.505 -0.229 - 2TET H22 72 2.120 2.241 -0.196 - 2TET H23 73 2.024 1.813 -0.314 - 2TET H24 74 1.886 1.881 -0.389 - 2TET H25 75 1.899 1.895 -0.209 - 2TET H26 76 1.742 2.064 -0.300 - 2TET H27 77 1.623 2.259 -0.189 - 2TET H28 78 2.150 2.345 0.023 - 2TET H29 79 2.254 2.526 0.148 - 2TET H30 80 2.207 2.763 0.081 - 2TET H31 81 1.932 2.620 -0.217 - 2TET H32 82 2.092 2.927 -0.040 - 2TET H33 83 1.853 2.874 -0.202 - 2TET H34 84 2.032 2.845 -0.328 - 2TET H35 85 2.198 2.874 -0.275 - 2TET H36 86 2.074 3.005 -0.274 - 2TET H37 87 1.835 2.415 0.112 - 2TET H38 88 1.679 2.540 0.259 - 3TET C45 89 1.819 2.881 -0.004 - 3TET O5 90 1.870 2.885 0.110 - 3TET C46 91 1.674 2.909 -0.026 - 3TET C47 92 1.593 2.938 0.091 - 3TET C48 93 1.461 2.961 0.079 - 3TET C49 94 1.395 2.965 -0.048 - 3TET C50 95 1.249 2.990 -0.059 - 3TET C51 96 1.194 3.062 -0.163 - 3TET C52 97 1.058 3.083 -0.167 - 3TET C53 98 0.974 3.033 -0.070 - 3TET O6 99 0.837 3.061 -0.085 - 3TET C54 100 0.746 2.973 -0.021 - 3TET C55 101 1.030 2.961 0.036 - 3TET C56 102 1.166 2.947 0.046 - 3TET C57 103 1.268 3.119 -0.276 - 3TET C58 104 1.244 3.066 -0.399 - 3TET C59 105 1.318 3.107 -0.504 - 3TET C60 106 1.421 3.201 -0.489 - 3TET C61 107 1.453 3.245 -0.359 - 3TET C62 108 1.366 3.210 -0.254 - 3TET C63 109 1.558 3.350 -0.339 - 3TET N3 110 1.529 3.461 -0.428 - 3TET C64 111 1.696 3.289 -0.373 - 3TET C65 112 1.472 2.930 -0.162 - 3TET C66 113 1.609 2.912 -0.147 - 3TET H39 114 1.634 2.943 0.192 - 3TET H40 115 1.399 2.971 0.168 - 3TET H41 116 1.014 3.150 -0.241 - 3TET H42 117 0.749 2.978 0.088 - 3TET H43 118 0.771 2.873 -0.057 - 3TET H44 119 0.644 2.993 -0.054 - 3TET H45 120 0.975 2.920 0.121 - 3TET H46 121 1.208 2.884 0.125 - 3TET H47 122 1.167 2.989 -0.405 - 3TET H48 123 1.284 3.085 -0.605 - 3TET H49 124 1.463 3.247 -0.579 - 3TET H50 125 1.371 3.261 -0.158 - 3TET H51 126 1.563 3.381 -0.234 - 3TET H52 127 1.497 3.439 -0.523 - 3TET H53 128 1.718 3.205 -0.305 - 3TET H54 129 1.780 3.359 -0.362 - 3TET H55 130 1.700 3.251 -0.474 - 3TET H56 131 1.431 2.924 -0.263 - 3TET H57 132 1.668 2.894 -0.236 - 4TET C67 133 1.529 3.592 -0.381 - 4TET O7 134 1.567 3.617 -0.268 - 4TET C68 135 1.488 3.704 -0.468 - 4TET C69 136 1.516 3.829 -0.437 - 4TET C70 137 1.477 3.934 -0.510 - 4TET C71 138 1.413 3.911 -0.637 - 4TET C72 139 1.372 4.032 -0.719 - 4TET C73 140 1.380 4.041 -0.858 - 4TET C74 141 1.345 4.159 -0.925 - 4TET C75 142 1.288 4.264 -0.862 - 4TET O8 143 1.242 4.366 -0.941 - 4TET C76 144 1.236 4.502 -0.893 - 4TET C77 145 1.272 4.254 -0.723 - 4TET C78 146 1.307 4.138 -0.655 - 4TET C79 147 1.441 3.938 -0.938 - 4TET C80 148 1.383 3.895 -1.057 - 4TET C81 149 1.442 3.791 -1.132 - 4TET C82 150 1.559 3.725 -1.095 - 4TET C83 151 1.622 3.772 -0.979 - 4TET C84 152 1.572 3.884 -0.906 - 4TET C85 153 1.748 3.692 -0.927 - 4TET N4 154 1.704 3.605 -0.818 - 4TET C86 155 1.864 3.774 -0.882 - 4TET C87 156 1.384 3.777 -0.670 - 4TET C88 157 1.417 3.674 -0.584 - 4TET H58 158 1.563 3.852 -0.342 - 4TET H59 159 1.485 4.036 -0.475 - 4TET H60 160 1.358 4.171 -1.032 - 4TET H61 161 1.139 4.526 -0.849 - 4TET H62 162 1.246 4.564 -0.982 - 4TET H63 163 1.319 4.519 -0.824 - 4TET H64 164 1.220 4.329 -0.664 - 4TET H65 165 1.290 4.135 -0.548 - 4TET H66 166 1.289 3.937 -1.090 - 4TET H67 167 1.396 3.759 -1.226 - 4TET H68 168 1.603 3.647 -1.156 - 4TET H69 169 1.617 3.901 -0.810 - 4TET H70 170 1.783 3.633 -1.012 - 4TET H71 171 1.716 3.638 -0.723 - 4TET H72 172 1.947 3.710 -0.849 - 4TET H73 173 1.832 3.839 -0.799 - 4TET H74 174 1.905 3.835 -0.963 - 4TET H75 175 1.352 3.747 -0.770 - 4TET H76 176 1.396 3.572 -0.614 - 5CAP C89 177 1.419 2.800 1.437 - 5CAP O9 178 1.369 2.754 1.309 - 5CAP H77 179 1.346 2.864 1.489 - 5CAP H78 180 1.507 2.862 1.416 - 5CAP H79 181 1.452 2.719 1.500 - 6CAP C90 182 1.526 3.298 -1.120 - 6CAP C91 183 1.530 3.322 -0.973 - 6CAP C92 184 1.585 3.196 -0.904 - 6CAP C93 185 1.385 3.354 -0.927 - 6CAP O10 186 1.615 3.437 -0.955 - 6CAP C94 187 1.635 3.490 -0.833 - 6CAP O11 188 1.598 3.432 -0.729 - 6CAP H80 189 1.622 3.274 -1.168 - 6CAP H81 190 1.491 3.392 -1.162 - 6CAP H82 191 1.453 3.222 -1.151 - 6CAP H83 192 1.694 3.200 -0.909 - 6CAP H84 193 1.556 3.106 -0.960 - 6CAP H85 194 1.549 3.172 -0.805 - 6CAP H86 195 1.396 3.370 -0.819 - 6CAP H87 196 1.337 3.442 -0.972 - 6CAP H88 197 1.329 3.262 -0.947 - 4.33983 4.33983 4.33983 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48000.0 - 197 - 1TET C1 1 2.115 2.009 0.651 - 1TET O1 2 2.171 1.905 0.684 - 1TET C2 3 2.023 2.067 0.752 - 1TET C3 4 2.009 2.204 0.766 - 1TET C4 5 1.929 2.267 0.865 - 1TET C5 6 1.854 2.186 0.952 - 1TET C6 7 1.774 2.239 1.058 - 1TET C7 8 1.677 2.347 1.042 - 1TET C8 9 1.609 2.390 1.153 - 1TET C9 10 1.625 2.327 1.283 - 1TET O2 11 1.556 2.355 1.395 - 1TET C10 12 1.496 2.485 1.408 - 1TET C11 13 1.719 2.226 1.295 - 1TET C12 14 1.795 2.186 1.183 - 1TET C13 15 1.642 2.410 0.909 - 1TET C14 16 1.616 2.338 0.791 - 1TET C15 17 1.590 2.408 0.671 - 1TET C16 18 1.588 2.547 0.666 - 1TET C17 19 1.610 2.620 0.788 - 1TET C18 20 1.637 2.549 0.904 - 1TET C19 21 1.591 2.770 0.803 - 1TET N1 22 1.488 2.824 0.719 - 1TET C20 23 1.723 2.837 0.772 - 1TET C21 24 1.874 2.044 0.946 - 1TET C22 25 1.958 1.986 0.850 - 1TET H1 26 2.056 2.271 0.694 - 1TET H2 27 1.929 2.375 0.867 - 1TET H3 28 1.540 2.474 1.147 - 1TET H4 29 1.470 2.505 1.513 - 1TET H5 30 1.410 2.488 1.342 - 1TET H6 31 1.571 2.557 1.375 - 1TET H7 32 1.735 2.180 1.392 - 1TET H8 33 1.880 2.119 1.195 - 1TET H9 34 1.620 2.230 0.786 - 1TET H10 35 1.588 2.342 0.585 - 1TET H11 36 1.571 2.593 0.570 - 1TET H12 37 1.648 2.607 0.995 - 1TET H13 38 1.568 2.803 0.905 - 1TET H14 39 1.502 2.829 0.617 - 1TET H15 40 1.807 2.803 0.834 - 1TET H16 41 1.729 2.942 0.799 - 1TET H17 42 1.755 2.821 0.670 - 1TET H18 43 1.812 1.979 1.007 - 1TET H19 44 1.964 1.878 0.835 - 2TET C23 45 1.356 2.837 0.755 - 2TET O3 46 1.327 2.813 0.873 - 2TET C24 47 1.271 2.920 0.673 - 2TET C25 48 1.320 2.996 0.565 - 2TET C26 49 1.237 3.083 0.495 - 2TET C27 50 1.105 3.092 0.534 - 2TET C28 51 1.017 3.187 0.461 - 2TET C29 52 1.005 3.196 0.319 - 2TET C30 53 0.926 3.298 0.260 - 2TET C31 54 0.857 3.387 0.340 - 2TET O4 55 0.774 3.483 0.286 - 2TET C32 56 0.770 3.508 0.145 - 2TET C33 57 0.875 3.385 0.477 - 2TET C34 58 0.946 3.282 0.537 - 2TET C35 59 1.064 3.093 0.231 - 2TET C36 60 1.025 2.961 0.243 - 2TET C37 61 1.086 2.862 0.166 - 2TET C38 62 1.183 2.900 0.065 - 2TET C39 63 1.221 3.032 0.055 - 2TET C40 64 1.165 3.129 0.141 - 2TET C41 65 1.334 3.078 -0.033 - 2TET N2 66 1.291 3.071 -0.171 - 2TET C42 67 1.464 2.997 -0.014 - 2TET C43 68 1.049 3.017 0.629 - 2TET C44 69 1.132 2.930 0.698 - 2TET H20 70 1.424 2.986 0.532 - 2TET H21 71 1.281 3.138 0.414 - 2TET H22 72 0.911 3.297 0.153 - 2TET H23 73 0.851 3.570 0.105 - 2TET H24 74 0.678 3.565 0.125 - 2TET H25 75 0.773 3.419 0.082 - 2TET H26 76 0.828 3.459 0.542 - 2TET H27 77 0.951 3.274 0.645 - 2TET H28 78 0.952 2.945 0.322 - 2TET H29 79 1.074 2.756 0.184 - 2TET H30 80 1.232 2.831 -0.002 - 2TET H31 81 1.194 3.234 0.134 - 2TET H32 82 1.362 3.180 -0.002 - 2TET H33 83 1.263 2.986 -0.218 - 2TET H34 84 1.479 2.971 0.091 - 2TET H35 85 1.545 3.060 -0.051 - 2TET H36 86 1.462 2.908 -0.079 - 2TET H37 87 0.949 3.025 0.673 - 2TET H38 88 1.088 2.865 0.773 - 3TET C45 89 1.281 3.182 -0.257 - 3TET O5 90 1.325 3.288 -0.221 - 3TET C46 91 1.208 3.162 -0.384 - 3TET C47 92 1.164 3.040 -0.435 - 3TET C48 93 1.105 3.032 -0.565 - 3TET C49 94 1.086 3.143 -0.640 - 3TET C50 95 1.020 3.137 -0.781 - 3TET C51 96 1.041 3.041 -0.879 - 3TET C52 97 0.975 3.057 -0.999 - 3TET C53 98 0.877 3.149 -1.026 - 3TET O6 99 0.814 3.150 -1.148 - 3TET C54 100 0.774 3.022 -1.215 - 3TET C55 101 0.862 3.251 -0.930 - 3TET C56 102 0.930 3.241 -0.810 - 3TET C57 103 1.140 2.930 -0.875 - 3TET C58 104 1.120 2.799 -0.921 - 3TET C59 105 1.223 2.703 -0.926 - 3TET C60 106 1.352 2.731 -0.864 - 3TET C61 107 1.376 2.864 -0.820 - 3TET C62 108 1.268 2.956 -0.821 - 3TET C63 109 1.515 2.886 -0.773 - 3TET N3 110 1.539 3.024 -0.728 - 3TET C64 111 1.622 2.862 -0.885 - 3TET C65 112 1.131 3.262 -0.591 - 3TET C66 113 1.194 3.276 -0.467 - 3TET H39 114 1.180 2.943 -0.388 - 3TET H40 115 1.073 2.935 -0.600 - 3TET H41 116 0.997 2.983 -1.075 - 3TET H42 117 0.679 3.031 -1.268 - 3TET H43 118 0.772 2.946 -1.136 - 3TET H44 119 0.844 2.992 -1.294 - 3TET H45 120 0.795 3.330 -0.961 - 3TET H46 121 0.916 3.322 -0.740 - 3TET H47 122 1.024 2.767 -0.961 - 3TET H48 123 1.214 2.600 -0.958 - 3TET H49 124 1.427 2.655 -0.845 - 3TET H50 125 1.294 3.057 -0.792 - 3TET H51 126 1.539 2.820 -0.688 - 3TET H52 127 1.598 3.089 -0.781 - 3TET H53 128 1.722 2.872 -0.841 - 3TET H54 129 1.614 2.937 -0.965 - 3TET H55 130 1.615 2.762 -0.926 - 3TET H56 131 1.124 3.355 -0.648 - 3TET H57 132 1.222 3.374 -0.431 - 4TET C67 133 1.517 3.072 -0.603 - 4TET O7 134 1.499 2.994 -0.513 - 4TET C68 135 1.534 3.210 -0.567 - 4TET C69 136 1.567 3.251 -0.436 - 4TET C70 137 1.589 3.387 -0.399 - 4TET C71 138 1.577 3.484 -0.503 - 4TET C72 139 1.603 3.623 -0.474 - 4TET C73 140 1.663 3.723 -0.561 - 4TET C74 141 1.662 3.861 -0.521 - 4TET C75 142 1.618 3.908 -0.396 - 4TET O8 143 1.621 4.040 -0.356 - 4TET C76 144 1.619 4.070 -0.213 - 4TET C77 145 1.572 3.806 -0.312 - 4TET C78 146 1.567 3.667 -0.346 - 4TET C79 147 1.714 3.697 -0.696 - 4TET C80 148 1.679 3.778 -0.809 - 4TET C81 149 1.729 3.746 -0.935 - 4TET C82 150 1.819 3.640 -0.957 - 4TET C83 151 1.862 3.565 -0.848 - 4TET C84 152 1.805 3.593 -0.718 - 4TET C85 153 1.955 3.441 -0.869 - 4TET N4 154 1.875 3.328 -0.863 - 4TET C86 155 2.060 3.428 -0.762 - 4TET C87 156 1.536 3.443 -0.629 - 4TET C88 157 1.520 3.310 -0.659 - 4TET H58 158 1.574 3.179 -0.355 - 4TET H59 159 1.626 3.415 -0.301 - 4TET H60 160 1.714 3.928 -0.588 - 4TET H61 161 1.687 4.009 -0.151 - 4TET H62 162 1.523 4.045 -0.166 - 4TET H63 163 1.628 4.178 -0.202 - 4TET H64 164 1.540 3.826 -0.210 - 4TET H65 165 1.537 3.591 -0.275 - 4TET H66 166 1.625 3.870 -0.790 - 4TET H67 167 1.698 3.812 -1.014 - 4TET H68 168 1.840 3.607 -1.059 - 4TET H69 169 1.837 3.536 -0.631 - 4TET H70 170 2.008 3.443 -0.964 - 4TET H71 171 1.859 3.278 -0.775 - 4TET H72 172 2.123 3.516 -0.745 - 4TET H73 173 2.126 3.346 -0.790 - 4TET H74 174 2.012 3.400 -0.667 - 4TET H75 175 1.521 3.512 -0.712 - 4TET H76 176 1.497 3.295 -0.765 - 5CAP C89 177 2.249 2.020 0.465 - 5CAP O9 178 2.144 2.085 0.543 - 5CAP H77 179 2.226 1.914 0.454 - 5CAP H78 180 2.349 2.027 0.510 - 5CAP H79 181 2.252 2.068 0.366 - 6CAP C90 182 1.609 3.355 -1.186 - 6CAP C91 183 1.745 3.289 -1.210 - 6CAP C92 184 1.811 3.350 -1.330 - 6CAP C93 185 1.723 3.149 -1.243 - 6CAP O10 186 1.833 3.316 -1.097 - 6CAP C94 187 1.804 3.278 -0.968 - 6CAP O11 188 1.729 3.188 -0.937 - 6CAP H80 189 1.538 3.337 -1.268 - 6CAP H81 190 1.625 3.462 -1.170 - 6CAP H82 191 1.556 3.316 -1.099 - 6CAP H83 192 1.816 3.459 -1.316 - 6CAP H84 193 1.758 3.330 -1.424 - 6CAP H85 194 1.908 3.300 -1.339 - 6CAP H86 195 1.815 3.089 -1.243 - 6CAP H87 196 1.653 3.102 -1.174 - 6CAP H88 197 1.684 3.135 -1.344 - 4.34659 4.34659 4.34659 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56000.0 - 197 - 1TET C1 1 1.760 3.476 1.063 - 1TET O1 2 1.851 3.552 1.084 - 1TET C2 3 1.706 3.473 0.925 - 1TET C3 4 1.783 3.516 0.814 - 1TET C4 5 1.735 3.518 0.685 - 1TET C5 6 1.610 3.473 0.663 - 1TET C6 7 1.546 3.496 0.533 - 1TET C7 8 1.472 3.394 0.468 - 1TET C8 9 1.410 3.428 0.345 - 1TET C9 10 1.423 3.553 0.288 - 1TET O2 11 1.361 3.582 0.167 - 1TET C10 12 1.392 3.501 0.059 - 1TET C11 13 1.492 3.651 0.349 - 1TET C12 14 1.554 3.625 0.472 - 1TET C13 15 1.464 3.248 0.515 - 1TET C14 16 1.346 3.175 0.515 - 1TET C15 17 1.347 3.053 0.583 - 1TET C16 18 1.466 2.994 0.623 - 1TET C17 19 1.583 3.060 0.612 - 1TET C18 20 1.581 3.194 0.564 - 1TET C19 21 1.723 3.015 0.658 - 1TET N1 22 1.759 2.900 0.576 - 1TET C20 23 1.727 2.973 0.806 - 1TET C21 24 1.527 3.427 0.769 - 1TET C22 25 1.582 3.413 0.901 - 1TET H1 26 1.883 3.559 0.826 - 1TET H2 27 1.803 3.549 0.607 - 1TET H3 28 1.358 3.352 0.287 - 1TET H4 29 1.351 3.557 -0.026 - 1TET H5 30 1.351 3.400 0.064 - 1TET H6 31 1.499 3.488 0.040 - 1TET H7 32 1.514 3.745 0.298 - 1TET H8 33 1.604 3.701 0.531 - 1TET H9 34 1.256 3.222 0.477 - 1TET H10 35 1.258 2.992 0.597 - 1TET H11 36 1.466 2.893 0.661 - 1TET H12 37 1.677 3.244 0.564 - 1TET H13 38 1.796 3.095 0.650 - 1TET H14 39 1.686 2.832 0.555 - 1TET H15 40 1.827 2.940 0.833 - 1TET H16 41 1.659 2.892 0.832 - 1TET H17 42 1.705 3.063 0.866 - 1TET H18 43 1.422 3.414 0.748 - 1TET H19 44 1.514 3.375 0.977 - 2TET C23 45 1.879 2.887 0.511 - 2TET O3 46 1.958 2.980 0.516 - 2TET C24 47 1.914 2.770 0.420 - 2TET C25 48 1.826 2.657 0.407 - 2TET C26 49 1.870 2.544 0.329 - 2TET C27 50 1.985 2.551 0.249 - 2TET C28 51 2.025 2.435 0.171 - 2TET C29 52 2.066 2.440 0.035 - 2TET C30 53 2.099 2.320 -0.032 - 2TET C31 54 2.087 2.192 0.018 - 2TET O4 55 2.121 2.093 -0.069 - 2TET C32 56 2.100 1.955 -0.021 - 2TET C33 57 2.045 2.183 0.152 - 2TET C34 58 2.019 2.301 0.227 - 2TET C35 59 2.076 2.567 -0.047 - 2TET C36 60 2.205 2.604 -0.096 - 2TET C37 61 2.224 2.717 -0.170 - 2TET C38 62 2.111 2.797 -0.201 - 2TET C39 63 1.984 2.772 -0.146 - 2TET C40 64 1.967 2.651 -0.073 - 2TET C41 65 1.863 2.866 -0.149 - 2TET N2 66 1.790 2.842 -0.275 - 2TET C42 67 1.915 3.018 -0.135 - 2TET C43 68 2.063 2.669 0.254 - 2TET C44 69 2.032 2.770 0.338 - 2TET H20 70 1.725 2.647 0.446 - 2TET H21 71 1.811 2.453 0.325 - 2TET H22 72 2.132 2.335 -0.134 - 2TET H23 73 2.128 1.883 -0.098 - 2TET H24 74 1.998 1.937 0.017 - 2TET H25 75 2.167 1.939 0.063 - 2TET H26 76 2.042 2.087 0.202 - 2TET H27 77 1.997 2.292 0.332 - 2TET H28 78 2.293 2.543 -0.080 - 2TET H29 79 2.319 2.739 -0.218 - 2TET H30 80 2.135 2.889 -0.252 - 2TET H31 81 1.878 2.615 -0.022 - 2TET H32 82 1.792 2.851 -0.067 - 2TET H33 83 1.833 2.867 -0.364 - 2TET H34 84 1.821 3.075 -0.127 - 2TET H35 85 1.975 3.046 -0.222 - 2TET H36 86 1.972 3.035 -0.044 - 2TET H37 87 2.153 2.675 0.194 - 2TET H38 88 2.096 2.857 0.341 - 3TET C45 89 1.651 2.822 -0.284 - 3TET O5 90 1.589 2.803 -0.179 - 3TET C46 91 1.588 2.813 -0.418 - 3TET C47 92 1.454 2.781 -0.429 - 3TET C48 93 1.383 2.772 -0.549 - 3TET C49 94 1.453 2.782 -0.668 - 3TET C50 95 1.384 2.760 -0.798 - 3TET C51 96 1.412 2.828 -0.918 - 3TET C52 97 1.354 2.782 -1.035 - 3TET C53 98 1.271 2.668 -1.044 - 3TET O6 99 1.206 2.638 -1.157 - 3TET C54 100 1.288 2.639 -1.280 - 3TET C55 101 1.247 2.599 -0.924 - 3TET C56 102 1.297 2.644 -0.803 - 3TET C57 103 1.487 2.958 -0.925 - 3TET C58 104 1.598 2.973 -1.012 - 3TET C59 105 1.662 3.096 -1.022 - 3TET C60 106 1.617 3.200 -0.950 - 3TET C61 107 1.510 3.191 -0.858 - 3TET C62 108 1.446 3.073 -0.846 - 3TET C63 109 1.466 3.318 -0.784 - 3TET N3 110 1.394 3.291 -0.662 - 3TET C64 111 1.371 3.400 -0.871 - 3TET C65 112 1.589 2.818 -0.663 - 3TET C66 113 1.655 2.830 -0.541 - 3TET H39 114 1.393 2.767 -0.341 - 3TET H40 115 1.275 2.757 -0.557 - 3TET H41 116 1.371 2.840 -1.125 - 3TET H42 117 1.384 2.589 -1.258 - 3TET H43 118 1.300 2.739 -1.322 - 3TET H44 119 1.239 2.577 -1.355 - 3TET H45 120 1.185 2.511 -0.924 - 3TET H46 121 1.277 2.587 -0.712 - 3TET H47 122 1.636 2.897 -1.079 - 3TET H48 123 1.752 3.118 -1.080 - 3TET H49 124 1.660 3.300 -0.957 - 3TET H50 125 1.361 3.057 -0.781 - 3TET H51 126 1.550 3.386 -0.771 - 3TET H52 127 1.293 3.294 -0.675 - 3TET H53 128 1.280 3.346 -0.895 - 3TET H54 129 1.420 3.423 -0.966 - 3TET H55 130 1.341 3.490 -0.819 - 3TET H56 131 1.646 2.816 -0.755 - 3TET H57 132 1.762 2.844 -0.535 - 4TET C67 133 1.446 3.225 -0.555 - 4TET O7 134 1.568 3.235 -0.546 - 4TET C68 135 1.370 3.148 -0.451 - 4TET C69 136 1.423 3.117 -0.326 - 4TET C70 137 1.334 3.056 -0.228 - 4TET C71 138 1.203 3.018 -0.258 - 4TET C72 139 1.124 2.944 -0.159 - 4TET C73 140 0.987 2.975 -0.124 - 4TET C74 141 0.928 2.898 -0.021 - 4TET C75 142 1.000 2.793 0.044 - 4TET O8 143 0.921 2.712 0.129 - 4TET C76 144 0.917 2.568 0.097 - 4TET C77 145 1.130 2.759 0.013 - 4TET C78 146 1.186 2.830 -0.094 - 4TET C79 147 0.922 3.087 -0.198 - 4TET C80 148 0.786 3.068 -0.244 - 4TET C81 149 0.710 3.171 -0.301 - 4TET C82 150 0.784 3.289 -0.331 - 4TET C83 151 0.919 3.316 -0.296 - 4TET C84 152 0.983 3.214 -0.222 - 4TET C85 153 0.984 3.443 -0.333 - 4TET N4 154 1.080 3.415 -0.437 - 4TET C86 155 1.055 3.506 -0.217 - 4TET C87 156 1.159 3.035 -0.392 - 4TET C88 157 1.242 3.100 -0.484 - 4TET H58 158 1.525 3.143 -0.298 - 4TET H59 159 1.382 3.033 -0.134 - 4TET H60 160 0.823 2.921 -0.004 - 4TET H61 161 1.017 2.523 0.105 - 4TET H62 162 0.875 2.552 -0.004 - 4TET H63 163 0.842 2.527 0.165 - 4TET H64 164 1.189 2.675 0.047 - 4TET H65 165 1.286 2.808 -0.127 - 4TET H66 166 0.733 2.973 -0.239 - 4TET H67 167 0.606 3.161 -0.331 - 4TET H68 168 0.725 3.356 -0.394 - 4TET H69 169 1.085 3.239 -0.193 - 4TET H70 170 0.901 3.509 -0.361 - 4TET H71 171 1.163 3.363 -0.409 - 4TET H72 172 1.097 3.602 -0.248 - 4TET H73 173 1.137 3.449 -0.173 - 4TET H74 174 0.975 3.529 -0.145 - 4TET H75 175 1.066 2.994 -0.426 - 4TET H76 176 1.207 3.113 -0.586 - 5CAP C89 177 1.721 3.434 1.295 - 5CAP O9 178 1.685 3.414 1.156 - 5CAP H77 179 1.650 3.383 1.359 - 5CAP H78 180 1.708 3.542 1.313 - 5CAP H79 181 1.819 3.394 1.323 - 6CAP C90 182 0.710 3.497 -0.719 - 6CAP C91 183 0.859 3.449 -0.724 - 6CAP C92 184 0.924 3.517 -0.850 - 6CAP C93 185 0.864 3.296 -0.753 - 6CAP O10 186 0.929 3.494 -0.602 - 6CAP C94 187 1.042 3.429 -0.569 - 6CAP O11 188 1.121 3.384 -0.646 - 6CAP H80 189 0.703 3.606 -0.729 - 6CAP H81 190 0.663 3.478 -0.622 - 6CAP H82 191 0.660 3.451 -0.805 - 6CAP H83 192 0.932 3.626 -0.845 - 6CAP H84 193 0.862 3.490 -0.936 - 6CAP H85 194 1.026 3.480 -0.863 - 6CAP H86 195 0.964 3.258 -0.772 - 6CAP H87 196 0.824 3.234 -0.671 - 6CAP H88 197 0.799 3.289 -0.841 - 4.35935 4.35935 4.35935 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58000.0 - 197 - 1TET C1 1 1.919 2.003 1.057 - 1TET O1 2 1.949 1.886 1.083 - 1TET C2 3 1.831 2.077 1.147 - 1TET C3 4 1.782 2.204 1.122 - 1TET C4 5 1.703 2.271 1.212 - 1TET C5 6 1.672 2.223 1.336 - 1TET C6 7 1.599 2.307 1.435 - 1TET C7 8 1.474 2.369 1.403 - 1TET C8 9 1.423 2.460 1.494 - 1TET C9 10 1.493 2.506 1.607 - 1TET O2 11 1.451 2.601 1.694 - 1TET C10 12 1.317 2.654 1.679 - 1TET C11 13 1.617 2.442 1.634 - 1TET C12 14 1.669 2.341 1.553 - 1TET C13 15 1.404 2.359 1.277 - 1TET C14 16 1.372 2.236 1.218 - 1TET C15 17 1.298 2.234 1.099 - 1TET C16 18 1.243 2.348 1.040 - 1TET C17 19 1.275 2.475 1.095 - 1TET C18 20 1.354 2.475 1.216 - 1TET C19 21 1.227 2.603 1.021 - 1TET N1 22 1.313 2.619 0.904 - 1TET C20 23 1.251 2.726 1.094 - 1TET C21 24 1.720 2.096 1.370 - 1TET C22 25 1.798 2.021 1.278 - 1TET H1 26 1.818 2.258 1.035 - 1TET H2 27 1.665 2.371 1.193 - 1TET H3 28 1.333 2.515 1.469 - 1TET H4 29 1.240 2.580 1.653 - 1TET H5 30 1.315 2.724 1.595 - 1TET H6 31 1.287 2.710 1.768 - 1TET H7 32 1.672 2.465 1.725 - 1TET H8 33 1.764 2.292 1.575 - 1TET H9 34 1.405 2.141 1.260 - 1TET H10 35 1.279 2.141 1.046 - 1TET H11 36 1.191 2.341 0.946 - 1TET H12 37 1.394 2.567 1.260 - 1TET H13 38 1.120 2.596 0.996 - 1TET H14 39 1.401 2.568 0.903 - 1TET H15 40 1.356 2.754 1.102 - 1TET H16 41 1.208 2.719 1.194 - 1TET H17 42 1.200 2.806 1.039 - 1TET H18 43 1.700 2.057 1.469 - 1TET H19 44 1.839 1.924 1.307 - 2TET C23 45 1.254 2.632 0.780 - 2TET O3 46 1.131 2.650 0.770 - 2TET C24 47 1.343 2.612 0.666 - 2TET C25 48 1.297 2.567 0.546 - 2TET C26 49 1.384 2.542 0.436 - 2TET C27 50 1.518 2.567 0.443 - 2TET C28 51 1.594 2.549 0.323 - 2TET C29 52 1.574 2.629 0.209 - 2TET C30 53 1.652 2.606 0.100 - 2TET C31 54 1.751 2.506 0.095 - 2TET O4 55 1.813 2.471 -0.017 - 2TET C32 56 1.861 2.575 -0.102 - 2TET C33 57 1.767 2.428 0.210 - 2TET C34 58 1.691 2.451 0.331 - 2TET C35 59 1.481 2.745 0.206 - 2TET C36 60 1.501 2.861 0.287 - 2TET C37 61 1.419 2.974 0.276 - 2TET C38 62 1.311 2.975 0.191 - 2TET C39 63 1.282 2.865 0.112 - 2TET C40 64 1.363 2.749 0.124 - 2TET C41 65 1.168 2.864 0.013 - 2TET N2 66 1.212 2.896 -0.123 - 2TET C42 67 1.044 2.937 0.065 - 2TET C43 68 1.570 2.618 0.569 - 2TET C44 69 1.486 2.635 0.676 - 2TET H20 70 1.192 2.542 0.541 - 2TET H21 71 1.347 2.497 0.345 - 2TET H22 72 1.636 2.667 0.012 - 2TET H23 73 1.782 2.607 -0.170 - 2TET H24 74 1.936 2.531 -0.168 - 2TET H25 75 1.892 2.664 -0.046 - 2TET H26 76 1.841 2.348 0.211 - 2TET H27 77 1.703 2.399 0.425 - 2TET H28 78 1.579 2.854 0.361 - 2TET H29 79 1.432 3.058 0.345 - 2TET H30 80 1.253 3.066 0.190 - 2TET H31 81 1.326 2.667 0.065 - 2TET H32 82 1.136 2.759 0.010 - 2TET H33 83 1.236 2.993 -0.144 - 2TET H34 84 1.036 3.037 0.022 - 2TET H35 85 1.041 2.935 0.174 - 2TET H36 86 0.955 2.883 0.028 - 2TET H37 87 1.675 2.643 0.577 - 2TET H38 88 1.534 2.664 0.769 - 3TET C45 89 1.204 2.811 -0.228 - 3TET O5 90 1.186 2.690 -0.215 - 3TET C46 91 1.216 2.863 -0.366 - 3TET C47 92 1.269 2.993 -0.395 - 3TET C48 93 1.273 3.039 -0.527 - 3TET C49 94 1.233 2.955 -0.630 - 3TET C50 95 1.247 2.999 -0.774 - 3TET C51 96 1.363 3.053 -0.833 - 3TET C52 97 1.369 3.080 -0.972 - 3TET C53 98 1.263 3.054 -1.056 - 3TET O6 99 1.278 3.083 -1.189 - 3TET C54 100 1.150 3.118 -1.254 - 3TET C55 101 1.143 3.004 -0.997 - 3TET C56 102 1.141 2.981 -0.861 - 3TET C57 103 1.492 3.076 -0.761 - 3TET C58 104 1.550 2.975 -0.682 - 3TET C59 105 1.664 2.997 -0.598 - 3TET C60 106 1.725 3.120 -0.609 - 3TET C61 107 1.678 3.218 -0.693 - 3TET C62 108 1.561 3.197 -0.763 - 3TET C63 109 1.769 3.336 -0.705 - 3TET N3 110 1.699 3.448 -0.754 - 3TET C64 111 1.890 3.298 -0.796 - 3TET C65 112 1.186 2.826 -0.608 - 3TET C66 113 1.173 2.781 -0.476 - 3TET H39 114 1.303 3.050 -0.310 - 3TET H40 115 1.317 3.137 -0.541 - 3TET H41 116 1.457 3.122 -1.019 - 3TET H42 117 1.093 3.189 -1.193 - 3TET H43 118 1.091 3.028 -1.276 - 3TET H44 119 1.175 3.163 -1.351 - 3TET H45 120 1.051 2.987 -1.051 - 3TET H46 121 1.050 2.936 -0.821 - 3TET H47 122 1.501 2.879 -0.670 - 3TET H48 123 1.702 2.932 -0.520 - 3TET H49 124 1.806 3.138 -0.539 - 3TET H50 125 1.527 3.275 -0.832 - 3TET H51 126 1.816 3.360 -0.610 - 3TET H52 127 1.674 3.450 -0.853 - 3TET H53 128 1.943 3.209 -0.758 - 3TET H54 129 1.965 3.377 -0.790 - 3TET H55 130 1.866 3.280 -0.901 - 3TET H56 131 1.169 2.745 -0.680 - 3TET H57 132 1.130 2.682 -0.462 - 4TET C67 133 1.653 3.555 -0.679 - 4TET O7 134 1.698 3.563 -0.567 - 4TET C68 135 1.565 3.668 -0.721 - 4TET C69 136 1.572 3.793 -0.660 - 4TET C70 137 1.493 3.899 -0.696 - 4TET C71 138 1.389 3.876 -0.793 - 4TET C72 139 1.297 3.989 -0.835 - 4TET C73 140 1.254 4.013 -0.970 - 4TET C74 141 1.155 4.111 -0.989 - 4TET C75 142 1.101 4.190 -0.889 - 4TET O8 143 0.989 4.267 -0.919 - 4TET C76 144 0.954 4.368 -0.823 - 4TET C77 145 1.145 4.173 -0.760 - 4TET C78 146 1.246 4.075 -0.735 - 4TET C79 147 1.306 3.938 -1.086 - 4TET C80 148 1.215 3.901 -1.191 - 4TET C81 149 1.260 3.832 -1.306 - 4TET C82 150 1.396 3.802 -1.315 - 4TET C83 151 1.488 3.841 -1.216 - 4TET C84 152 1.445 3.912 -1.105 - 4TET C85 153 1.638 3.802 -1.238 - 4TET N4 154 1.665 3.705 -1.128 - 4TET C86 155 1.740 3.919 -1.224 - 4TET C87 156 1.376 3.748 -0.847 - 4TET C88 157 1.465 3.645 -0.815 - 4TET H58 158 1.644 3.820 -0.584 - 4TET H59 159 1.492 3.998 -0.652 - 4TET H60 160 1.111 4.127 -1.088 - 4TET H61 161 0.906 4.449 -0.880 - 4TET H62 162 1.032 4.405 -0.757 - 4TET H63 163 0.871 4.343 -0.756 - 4TET H64 164 1.100 4.222 -0.675 - 4TET H65 165 1.270 4.054 -0.632 - 4TET H66 166 1.109 3.923 -1.186 - 4TET H67 167 1.200 3.796 -1.388 - 4TET H68 168 1.425 3.732 -1.393 - 4TET H69 169 1.521 3.943 -1.034 - 4TET H70 170 1.648 3.762 -1.339 - 4TET H71 171 1.660 3.746 -1.034 - 4TET H72 172 1.842 3.887 -1.246 - 4TET H73 173 1.735 3.964 -1.125 - 4TET H74 174 1.707 3.998 -1.292 - 4TET H75 175 1.294 3.729 -0.916 - 4TET H76 176 1.449 3.550 -0.864 - 5CAP C89 177 2.070 2.024 0.867 - 5CAP O9 178 1.962 2.072 0.951 - 5CAP H77 179 2.016 1.958 0.798 - 5CAP H78 180 2.144 1.961 0.917 - 5CAP H79 181 2.122 2.097 0.806 - 6CAP C90 182 1.620 3.268 -1.220 - 6CAP C91 183 1.711 3.383 -1.275 - 6CAP C92 184 1.726 3.364 -1.427 - 6CAP C93 185 1.855 3.364 -1.219 - 6CAP O10 186 1.650 3.508 -1.256 - 6CAP C94 187 1.658 3.568 -1.134 - 6CAP O11 188 1.656 3.511 -1.032 - 6CAP H80 189 1.620 3.274 -1.111 - 6CAP H81 190 1.662 3.170 -1.244 - 6CAP H82 191 1.519 3.263 -1.260 - 6CAP H83 192 1.630 3.376 -1.477 - 6CAP H84 193 1.759 3.263 -1.454 - 6CAP H85 194 1.795 3.442 -1.461 - 6CAP H86 195 1.868 3.366 -1.110 - 6CAP H87 196 1.898 3.272 -1.259 - 6CAP H88 197 1.913 3.449 -1.256 - 4.36225 4.36225 4.36225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64000.0 - 197 - 1TET C1 1 1.820 2.826 0.690 - 1TET O1 2 1.739 2.751 0.739 - 1TET C2 3 1.790 2.965 0.644 - 1TET C3 4 1.661 3.022 0.671 - 1TET C4 5 1.622 3.147 0.616 - 1TET C5 6 1.712 3.217 0.531 - 1TET C6 7 1.682 3.344 0.468 - 1TET C7 8 1.550 3.380 0.428 - 1TET C8 9 1.519 3.509 0.375 - 1TET C9 10 1.622 3.605 0.357 - 1TET O2 11 1.596 3.731 0.308 - 1TET C10 12 1.704 3.799 0.236 - 1TET C11 13 1.755 3.561 0.386 - 1TET C12 14 1.785 3.432 0.441 - 1TET C13 15 1.429 3.297 0.449 - 1TET C14 16 1.325 3.334 0.535 - 1TET C15 17 1.220 3.253 0.562 - 1TET C16 18 1.219 3.120 0.506 - 1TET C17 19 1.316 3.077 0.416 - 1TET C18 20 1.423 3.167 0.392 - 1TET C19 21 1.313 2.932 0.362 - 1TET N1 22 1.443 2.877 0.401 - 1TET C20 23 1.288 2.945 0.209 - 1TET C21 24 1.844 3.158 0.510 - 1TET C22 25 1.878 3.032 0.563 - 1TET H1 26 1.593 2.958 0.727 - 1TET H2 27 1.537 3.205 0.648 - 1TET H3 28 1.414 3.531 0.358 - 1TET H4 29 1.754 3.728 0.170 - 1TET H5 30 1.777 3.834 0.309 - 1TET H6 31 1.668 3.883 0.175 - 1TET H7 32 1.841 3.626 0.376 - 1TET H8 33 1.889 3.411 0.465 - 1TET H9 34 1.324 3.425 0.595 - 1TET H10 35 1.135 3.288 0.619 - 1TET H11 36 1.132 3.058 0.527 - 1TET H12 37 1.508 3.133 0.334 - 1TET H13 38 1.236 2.873 0.414 - 1TET H14 39 1.521 2.941 0.418 - 1TET H15 40 1.253 2.851 0.166 - 1TET H16 41 1.377 2.985 0.160 - 1TET H17 42 1.205 3.015 0.203 - 1TET H18 43 1.916 3.208 0.445 - 1TET H19 44 1.978 2.995 0.545 - 2TET C23 45 1.474 2.744 0.398 - 2TET O3 46 1.379 2.664 0.378 - 2TET C24 47 1.616 2.697 0.399 - 2TET C25 48 1.644 2.570 0.438 - 2TET C26 49 1.765 2.506 0.413 - 2TET C27 50 1.865 2.577 0.342 - 2TET C28 51 1.986 2.511 0.286 - 2TET C29 52 2.012 2.513 0.147 - 2TET C30 53 2.123 2.450 0.098 - 2TET C31 54 2.215 2.383 0.180 - 2TET O4 55 2.328 2.336 0.122 - 2TET C32 56 2.452 2.306 0.191 - 2TET C33 57 2.179 2.366 0.312 - 2TET C34 58 2.065 2.428 0.364 - 2TET C35 59 1.937 2.596 0.045 - 2TET C36 60 2.007 2.698 -0.023 - 2TET C37 61 1.942 2.783 -0.111 - 2TET C38 62 1.806 2.773 -0.137 - 2TET C39 63 1.733 2.677 -0.068 - 2TET C40 64 1.798 2.594 0.025 - 2TET C41 65 1.581 2.666 -0.085 - 2TET N2 66 1.544 2.692 -0.225 - 2TET C42 67 1.508 2.763 0.008 - 2TET C43 68 1.839 2.715 0.320 - 2TET C44 69 1.720 2.775 0.348 - 2TET H20 70 1.570 2.504 0.482 - 2TET H21 71 1.777 2.404 0.451 - 2TET H22 72 2.140 2.457 -0.009 - 2TET H23 73 2.436 2.225 0.264 - 2TET H24 74 2.491 2.394 0.243 - 2TET H25 75 2.529 2.279 0.118 - 2TET H26 76 2.234 2.308 0.385 - 2TET H27 77 2.035 2.419 0.468 - 2TET H28 78 2.111 2.712 -0.001 - 2TET H29 79 1.996 2.855 -0.172 - 2TET H30 80 1.756 2.836 -0.210 - 2TET H31 81 1.734 2.525 0.079 - 2TET H32 82 1.553 2.563 -0.065 - 2TET H33 83 1.505 2.784 -0.248 - 2TET H34 84 1.400 2.746 0.009 - 2TET H35 85 1.536 2.865 -0.021 - 2TET H36 86 1.538 2.753 0.113 - 2TET H37 87 1.920 2.768 0.272 - 2TET H38 88 1.695 2.873 0.310 - 3TET C45 89 1.526 2.594 -0.324 - 3TET O5 90 1.577 2.487 -0.294 - 3TET C46 91 1.472 2.620 -0.452 - 3TET C47 92 1.376 2.724 -0.473 - 3TET C48 93 1.312 2.751 -0.596 - 3TET C49 94 1.353 2.681 -0.707 - 3TET C50 95 1.284 2.707 -0.836 - 3TET C51 96 1.322 2.812 -0.921 - 3TET C52 97 1.253 2.835 -1.034 - 3TET C53 98 1.150 2.747 -1.072 - 3TET O6 99 1.058 2.777 -1.171 - 3TET C54 100 1.086 2.897 -1.248 - 3TET C55 101 1.125 2.633 -0.995 - 3TET C56 102 1.181 2.621 -0.871 - 3TET C57 103 1.424 2.907 -0.882 - 3TET C58 104 1.555 2.870 -0.890 - 3TET C59 105 1.656 2.965 -0.878 - 3TET C60 106 1.624 3.102 -0.865 - 3TET C61 107 1.483 3.142 -0.854 - 3TET C62 108 1.383 3.041 -0.870 - 3TET C63 109 1.450 3.287 -0.832 - 3TET N3 110 1.338 3.298 -0.742 - 3TET C64 111 1.405 3.357 -0.959 - 3TET C65 112 1.451 2.579 -0.700 - 3TET C66 113 1.508 2.549 -0.569 - 3TET H39 114 1.333 2.780 -0.391 - 3TET H40 115 1.232 2.825 -0.605 - 3TET H41 116 1.284 2.917 -1.098 - 3TET H42 117 1.005 2.908 -1.321 - 3TET H43 118 1.184 2.899 -1.296 - 3TET H44 119 1.089 2.986 -1.185 - 3TET H45 120 1.046 2.562 -1.016 - 3TET H46 121 1.163 2.537 -0.803 - 3TET H47 122 1.584 2.767 -0.911 - 3TET H48 123 1.761 2.938 -0.886 - 3TET H49 124 1.704 3.175 -0.856 - 3TET H50 125 1.282 3.077 -0.879 - 3TET H51 126 1.534 3.341 -0.789 - 3TET H52 127 1.257 3.239 -0.759 - 3TET H53 128 1.411 3.463 -0.929 - 3TET H54 129 1.300 3.340 -0.985 - 3TET H55 130 1.468 3.329 -1.043 - 3TET H56 131 1.486 2.527 -0.787 - 3TET H57 132 1.582 2.468 -0.565 - 4TET C67 133 1.340 3.376 -0.626 - 4TET O7 134 1.436 3.455 -0.616 - 4TET C68 135 1.224 3.393 -0.538 - 4TET C69 136 1.244 3.466 -0.420 - 4TET C70 137 1.129 3.489 -0.341 - 4TET C71 138 0.999 3.451 -0.373 - 4TET C72 139 0.883 3.478 -0.281 - 4TET C73 140 0.881 3.475 -0.141 - 4TET C74 141 0.767 3.525 -0.075 - 4TET C75 142 0.654 3.576 -0.140 - 4TET O8 143 0.547 3.626 -0.065 - 4TET C76 144 0.419 3.609 -0.128 - 4TET C77 145 0.653 3.577 -0.280 - 4TET C78 146 0.772 3.527 -0.343 - 4TET C79 147 0.998 3.415 -0.068 - 4TET C80 148 1.058 3.479 0.044 - 4TET C81 149 1.163 3.410 0.107 - 4TET C82 150 1.219 3.291 0.054 - 4TET C83 151 1.161 3.232 -0.053 - 4TET C84 152 1.056 3.294 -0.117 - 4TET C85 153 1.222 3.103 -0.115 - 4TET N4 154 1.294 3.151 -0.232 - 4TET C86 155 1.121 2.996 -0.141 - 4TET C87 156 0.985 3.385 -0.493 - 4TET C88 157 1.095 3.362 -0.582 - 4TET H58 158 1.344 3.497 -0.395 - 4TET H59 159 1.153 3.535 -0.245 - 4TET H60 160 0.760 3.508 0.032 - 4TET H61 161 0.400 3.693 -0.196 - 4TET H62 162 0.348 3.606 -0.044 - 4TET H63 163 0.411 3.515 -0.182 - 4TET H64 164 0.571 3.626 -0.333 - 4TET H65 165 0.772 3.530 -0.452 - 4TET H66 166 1.016 3.573 0.078 - 4TET H67 167 1.216 3.462 0.187 - 4TET H68 168 1.305 3.242 0.098 - 4TET H69 169 1.004 3.243 -0.197 - 4TET H70 170 1.289 3.051 -0.047 - 4TET H71 171 1.293 3.251 -0.251 - 4TET H72 172 1.160 2.924 -0.214 - 4TET H73 173 1.026 3.036 -0.178 - 4TET H74 174 1.107 2.945 -0.046 - 4TET H75 175 0.893 3.338 -0.526 - 4TET H76 176 1.073 3.318 -0.679 - 5CAP C89 177 1.986 2.649 0.678 - 5CAP O9 178 1.948 2.787 0.654 - 5CAP H77 179 2.007 2.628 0.783 - 5CAP H78 180 2.065 2.621 0.609 - 5CAP H79 181 1.905 2.584 0.641 - 6CAP C90 182 1.649 3.257 -0.492 - 6CAP C91 183 1.603 3.137 -0.411 - 6CAP C92 184 1.710 3.114 -0.300 - 6CAP C93 185 1.595 3.011 -0.500 - 6CAP O10 186 1.475 3.172 -0.361 - 6CAP C94 187 1.405 3.086 -0.281 - 6CAP O11 188 1.430 2.971 -0.252 - 6CAP H80 189 1.757 3.257 -0.511 - 6CAP H81 190 1.629 3.355 -0.446 - 6CAP H82 191 1.599 3.245 -0.590 - 6CAP H83 192 1.677 3.045 -0.223 - 6CAP H84 193 1.739 3.205 -0.249 - 6CAP H85 194 1.801 3.075 -0.348 - 6CAP H86 195 1.596 2.918 -0.442 - 6CAP H87 196 1.508 3.008 -0.567 - 6CAP H88 197 1.683 3.004 -0.564 - 4.35254 4.35254 4.35254 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66000.0 - 197 - 1TET C1 1 1.060 2.146 0.669 - 1TET O1 2 1.033 2.089 0.562 - 1TET C2 3 1.053 2.298 0.660 - 1TET C3 4 1.096 2.373 0.773 - 1TET C4 5 1.110 2.514 0.765 - 1TET C5 6 1.080 2.581 0.646 - 1TET C6 7 1.085 2.731 0.632 - 1TET C7 8 1.151 2.798 0.527 - 1TET C8 9 1.163 2.937 0.532 - 1TET C9 10 1.115 3.005 0.646 - 1TET O2 11 1.146 3.143 0.655 - 1TET C10 12 1.285 3.166 0.673 - 1TET C11 13 1.059 2.935 0.750 - 1TET C12 14 1.049 2.795 0.747 - 1TET C13 15 1.203 2.727 0.407 - 1TET C14 16 1.163 2.761 0.277 - 1TET C15 17 1.226 2.704 0.159 - 1TET C16 18 1.335 2.623 0.179 - 1TET C17 19 1.379 2.591 0.302 - 1TET C18 20 1.315 2.638 0.420 - 1TET C19 21 1.492 2.486 0.323 - 1TET N1 22 1.617 2.551 0.271 - 1TET C20 23 1.471 2.355 0.253 - 1TET C21 24 1.029 2.510 0.538 - 1TET C22 25 1.028 2.367 0.545 - 1TET H1 26 1.124 2.326 0.867 - 1TET H2 27 1.153 2.567 0.850 - 1TET H3 28 1.200 2.997 0.451 - 1TET H4 29 1.343 3.074 0.683 - 1TET H5 30 1.305 3.228 0.761 - 1TET H6 31 1.319 3.219 0.583 - 1TET H7 32 1.030 2.982 0.843 - 1TET H8 33 1.010 2.740 0.832 - 1TET H9 34 1.088 2.839 0.274 - 1TET H10 35 1.188 2.735 0.062 - 1TET H11 36 1.390 2.574 0.100 - 1TET H12 37 1.354 2.606 0.516 - 1TET H13 38 1.494 2.461 0.429 - 1TET H14 39 1.612 2.601 0.181 - 1TET H15 40 1.558 2.292 0.273 - 1TET H16 41 1.469 2.372 0.145 - 1TET H17 42 1.380 2.308 0.290 - 1TET H18 43 0.999 2.561 0.447 - 1TET H19 44 1.005 2.311 0.455 - 2TET C23 45 1.736 2.553 0.337 - 2TET O3 46 1.749 2.504 0.449 - 2TET C24 47 1.853 2.616 0.280 - 2TET C25 48 1.879 2.600 0.145 - 2TET C26 49 1.999 2.645 0.093 - 2TET C27 50 2.095 2.710 0.175 - 2TET C28 51 2.212 2.780 0.117 - 2TET C29 52 2.200 2.874 0.012 - 2TET C30 53 2.324 2.925 -0.043 - 2TET C31 54 2.444 2.887 0.010 - 2TET O4 55 2.564 2.931 -0.038 - 2TET C32 56 2.628 2.840 -0.132 - 2TET C33 57 2.450 2.804 0.124 - 2TET C34 58 2.331 2.754 0.182 - 2TET C35 59 2.071 2.917 -0.057 - 2TET C36 60 2.078 2.943 -0.195 - 2TET C37 61 1.959 2.989 -0.255 - 2TET C38 62 1.845 2.995 -0.185 - 2TET C39 63 1.834 2.966 -0.050 - 2TET C40 64 1.953 2.941 0.016 - 2TET C41 65 1.707 2.975 0.022 - 2TET N2 66 1.596 2.929 -0.060 - 2TET C42 67 1.673 3.116 0.065 - 2TET C43 68 2.074 2.717 0.309 - 2TET C44 69 1.950 2.676 0.362 - 2TET H20 70 1.807 2.548 0.083 - 2TET H21 71 2.010 2.637 -0.014 - 2TET H22 72 2.336 2.999 -0.122 - 2TET H23 73 2.600 2.735 -0.117 - 2TET H24 74 2.736 2.845 -0.141 - 2TET H25 75 2.586 2.874 -0.227 - 2TET H26 76 2.542 2.770 0.170 - 2TET H27 77 2.339 2.685 0.266 - 2TET H28 78 2.168 2.924 -0.251 - 2TET H29 79 1.948 3.009 -0.361 - 2TET H30 80 1.757 3.031 -0.238 - 2TET H31 81 1.958 2.936 0.125 - 2TET H32 82 1.712 2.911 0.110 - 2TET H33 83 1.542 2.998 -0.113 - 2TET H34 84 1.584 3.103 0.127 - 2TET H35 85 1.663 3.190 -0.014 - 2TET H36 86 1.753 3.152 0.131 - 2TET H37 87 2.143 2.762 0.380 - 2TET H38 88 1.923 2.684 0.467 - 3TET C45 89 1.550 2.799 -0.052 - 3TET O5 90 1.620 2.719 0.011 - 3TET C46 91 1.428 2.767 -0.129 - 3TET C47 92 1.407 2.639 -0.172 - 3TET C48 93 1.300 2.613 -0.264 - 3TET C49 94 1.204 2.704 -0.294 - 3TET C50 95 1.086 2.670 -0.382 - 3TET C51 96 1.038 2.756 -0.486 - 3TET C52 97 0.913 2.723 -0.547 - 3TET C53 98 0.847 2.607 -0.513 - 3TET O6 99 0.728 2.573 -0.573 - 3TET C54 100 0.619 2.525 -0.488 - 3TET C55 101 0.899 2.518 -0.421 - 3TET C56 102 1.012 2.552 -0.354 - 3TET C57 103 1.103 2.885 -0.532 - 3TET C58 104 1.027 2.999 -0.567 - 3TET C59 105 1.086 3.119 -0.592 - 3TET C60 106 1.223 3.140 -0.590 - 3TET C61 107 1.302 3.030 -0.555 - 3TET C62 108 1.241 2.907 -0.537 - 3TET C63 109 1.458 3.042 -0.551 - 3TET N3 110 1.499 3.170 -0.506 - 3TET C64 111 1.512 3.015 -0.691 - 3TET C65 112 1.218 2.836 -0.239 - 3TET C66 113 1.334 2.865 -0.160 - 3TET H39 114 1.478 2.561 -0.147 - 3TET H40 115 1.287 2.516 -0.310 - 3TET H41 116 0.860 2.786 -0.619 - 3TET H42 117 0.631 2.432 -0.431 - 3TET H43 118 0.531 2.521 -0.552 - 3TET H44 119 0.605 2.599 -0.409 - 3TET H45 120 0.843 2.428 -0.399 - 3TET H46 121 1.051 2.484 -0.279 - 3TET H47 122 0.918 2.998 -0.576 - 3TET H48 123 1.027 3.207 -0.617 - 3TET H49 124 1.267 3.237 -0.607 - 3TET H50 125 1.309 2.827 -0.509 - 3TET H51 126 1.498 2.964 -0.486 - 3TET H52 127 1.506 3.241 -0.578 - 3TET H53 128 1.621 3.021 -0.691 - 3TET H54 129 1.473 3.090 -0.761 - 3TET H55 130 1.499 2.908 -0.714 - 3TET H56 131 1.144 2.911 -0.262 - 3TET H57 132 1.338 2.968 -0.125 - 4TET C67 133 1.513 3.210 -0.373 - 4TET O7 134 1.520 3.129 -0.275 - 4TET C68 135 1.518 3.349 -0.345 - 4TET C69 136 1.613 3.406 -0.261 - 4TET C70 137 1.601 3.549 -0.226 - 4TET C71 138 1.498 3.627 -0.271 - 4TET C72 139 1.482 3.758 -0.220 - 4TET C73 140 1.452 3.872 -0.297 - 4TET C74 141 1.448 3.995 -0.234 - 4TET C75 142 1.457 4.016 -0.098 - 4TET O8 143 1.441 4.141 -0.051 - 4TET C76 144 1.487 4.169 0.083 - 4TET C77 145 1.477 3.900 -0.022 - 4TET C78 146 1.500 3.778 -0.085 - 4TET C79 147 1.428 3.875 -0.444 - 4TET C80 148 1.323 3.940 -0.505 - 4TET C81 149 1.300 3.941 -0.644 - 4TET C82 150 1.391 3.864 -0.721 - 4TET C83 151 1.496 3.801 -0.661 - 4TET C84 152 1.517 3.805 -0.526 - 4TET C85 153 1.596 3.724 -0.746 - 4TET N4 154 1.586 3.578 -0.712 - 4TET C86 155 1.737 3.771 -0.739 - 4TET C87 156 1.412 3.572 -0.366 - 4TET C88 157 1.423 3.432 -0.401 - 4TET H58 158 1.700 3.356 -0.219 - 4TET H59 159 1.675 3.581 -0.154 - 4TET H60 160 1.444 4.087 -0.292 - 4TET H61 161 1.575 4.111 0.112 - 4TET H62 162 1.418 4.129 0.157 - 4TET H63 163 1.507 4.274 0.104 - 4TET H64 164 1.491 3.903 0.086 - 4TET H65 165 1.524 3.691 -0.024 - 4TET H66 166 1.255 3.999 -0.444 - 4TET H67 167 1.218 3.995 -0.691 - 4TET H68 168 1.367 3.860 -0.827 - 4TET H69 169 1.596 3.756 -0.470 - 4TET H70 170 1.566 3.747 -0.849 - 4TET H71 171 1.590 3.557 -0.613 - 4TET H72 172 1.747 3.855 -0.807 - 4TET H73 173 1.801 3.692 -0.779 - 4TET H74 174 1.772 3.786 -0.637 - 4TET H75 175 1.326 3.628 -0.401 - 4TET H76 176 1.348 3.394 -0.470 - 5CAP C89 177 1.099 1.945 0.795 - 5CAP O9 178 1.096 2.089 0.786 - 5CAP H77 179 1.203 1.911 0.786 - 5CAP H78 180 1.040 1.891 0.720 - 5CAP H79 181 1.072 1.908 0.895 - 6CAP C90 182 1.388 3.509 -1.137 - 6CAP C91 183 1.420 3.433 -1.006 - 6CAP C92 184 1.538 3.335 -1.040 - 6CAP C93 185 1.304 3.345 -0.954 - 6CAP O10 186 1.465 3.533 -0.909 - 6CAP C94 187 1.516 3.487 -0.786 - 6CAP O11 188 1.512 3.373 -0.733 - 6CAP H80 189 1.309 3.582 -1.115 - 6CAP H81 190 1.352 3.434 -1.206 - 6CAP H82 191 1.474 3.557 -1.185 - 6CAP H83 192 1.555 3.269 -0.954 - 6CAP H84 193 1.628 3.391 -1.070 - 6CAP H85 194 1.518 3.277 -1.130 - 6CAP H86 195 1.336 3.303 -0.858 - 6CAP H87 196 1.209 3.397 -0.939 - 6CAP H88 197 1.285 3.263 -1.024 - 4.34367 4.34367 4.34367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72000.0 - 197 - 1TET C1 1 1.479 3.007 0.474 - 1TET O1 2 1.575 2.949 0.425 - 1TET C2 3 1.351 2.938 0.499 - 1TET C3 4 1.261 2.996 0.590 - 1TET C4 5 1.135 2.936 0.604 - 1TET C5 6 1.103 2.808 0.552 - 1TET C6 7 0.975 2.736 0.575 - 1TET C7 8 0.898 2.667 0.475 - 1TET C8 9 0.784 2.600 0.513 - 1TET C9 10 0.737 2.601 0.646 - 1TET O2 11 0.616 2.543 0.666 - 1TET C10 12 0.561 2.548 0.801 - 1TET C11 13 0.817 2.660 0.739 - 1TET C12 14 0.929 2.738 0.709 - 1TET C13 15 0.948 2.664 0.332 - 1TET C14 16 0.939 2.543 0.264 - 1TET C15 17 0.969 2.532 0.130 - 1TET C16 18 1.014 2.643 0.056 - 1TET C17 19 1.023 2.765 0.120 - 1TET C18 20 0.989 2.778 0.259 - 1TET C19 21 1.073 2.883 0.038 - 1TET N1 22 1.221 2.883 0.055 - 1TET C20 23 1.015 3.017 0.061 - 1TET C21 24 1.203 2.746 0.474 - 1TET C22 25 1.325 2.809 0.446 - 1TET H1 26 1.279 3.087 0.646 - 1TET H2 27 1.068 2.990 0.671 - 1TET H3 28 0.711 2.557 0.443 - 1TET H4 29 0.563 2.650 0.841 - 1TET H5 30 0.617 2.479 0.865 - 1TET H6 31 0.459 2.513 0.795 - 1TET H7 32 0.800 2.643 0.845 - 1TET H8 33 0.983 2.792 0.786 - 1TET H9 34 0.909 2.457 0.323 - 1TET H10 35 0.969 2.434 0.083 - 1TET H11 36 1.033 2.630 -0.050 - 1TET H12 37 1.002 2.875 0.304 - 1TET H13 38 1.050 2.851 -0.064 - 1TET H14 39 1.256 2.902 0.149 - 1TET H15 40 1.022 3.052 0.164 - 1TET H16 41 0.910 3.007 0.028 - 1TET H17 42 1.054 3.096 -0.004 - 1TET H18 43 1.186 2.643 0.443 - 1TET H19 44 1.401 2.757 0.387 - 2TET C23 45 1.307 2.904 -0.055 - 2TET O3 46 1.263 2.919 -0.170 - 2TET C24 47 1.453 2.934 -0.030 - 2TET C25 48 1.512 2.910 0.096 - 2TET C26 49 1.647 2.933 0.120 - 2TET C27 50 1.733 2.990 0.029 - 2TET C28 51 1.868 3.032 0.064 - 2TET C29 52 1.985 2.995 -0.017 - 2TET C30 53 2.115 3.030 0.029 - 2TET C31 54 2.134 3.088 0.150 - 2TET O4 55 2.249 3.122 0.213 - 2TET C32 56 2.371 3.088 0.150 - 2TET C33 57 2.025 3.119 0.230 - 2TET C34 58 1.895 3.099 0.184 - 2TET C35 59 1.971 2.912 -0.131 - 2TET C36 60 2.022 2.949 -0.257 - 2TET C37 61 2.018 2.863 -0.370 - 2TET C38 62 1.962 2.736 -0.352 - 2TET C39 63 1.914 2.691 -0.225 - 2TET C40 64 1.919 2.783 -0.122 - 2TET C41 65 1.857 2.552 -0.209 - 2TET N2 66 1.705 2.551 -0.198 - 2TET C42 67 1.908 2.490 -0.075 - 2TET C43 68 1.675 3.018 -0.100 - 2TET C44 69 1.539 2.992 -0.129 - 2TET H20 70 1.448 2.874 0.176 - 2TET H21 71 1.684 2.906 0.219 - 2TET H22 72 2.196 2.981 -0.023 - 2TET H23 73 2.382 3.124 0.047 - 2TET H24 74 2.376 2.978 0.140 - 2TET H25 75 2.455 3.123 0.210 - 2TET H26 76 2.049 3.164 0.325 - 2TET H27 77 1.805 3.137 0.233 - 2TET H28 78 2.057 3.052 -0.256 - 2TET H29 79 2.061 2.881 -0.468 - 2TET H30 80 1.949 2.671 -0.437 - 2TET H31 81 1.869 2.752 -0.030 - 2TET H32 82 1.891 2.498 -0.298 - 2TET H33 83 1.657 2.640 -0.182 - 2TET H34 84 1.866 2.535 0.015 - 2TET H35 85 2.017 2.493 -0.077 - 2TET H36 86 1.884 2.383 -0.082 - 2TET H37 87 1.730 3.059 -0.184 - 2TET H38 88 1.501 3.008 -0.230 - 3TET C45 89 1.631 2.448 -0.248 - 3TET O5 90 1.693 2.344 -0.273 - 3TET C46 91 1.481 2.450 -0.259 - 3TET C47 92 1.403 2.559 -0.235 - 3TET C48 93 1.266 2.553 -0.239 - 3TET C49 94 1.199 2.441 -0.285 - 3TET C50 95 1.053 2.450 -0.270 - 3TET C51 96 0.986 2.549 -0.343 - 3TET C52 97 0.848 2.554 -0.334 - 3TET C53 98 0.770 2.465 -0.255 - 3TET O6 99 0.636 2.471 -0.238 - 3TET C54 100 0.562 2.539 -0.342 - 3TET C55 101 0.841 2.369 -0.187 - 3TET C56 102 0.979 2.348 -0.196 - 3TET C57 103 1.052 2.663 -0.413 - 3TET C58 104 1.146 2.637 -0.517 - 3TET C59 105 1.214 2.747 -0.585 - 3TET C60 106 1.178 2.876 -0.551 - 3TET C61 107 1.083 2.901 -0.450 - 3TET C62 108 1.018 2.796 -0.387 - 3TET C63 109 1.064 3.048 -0.424 - 3TET N3 110 1.179 3.105 -0.360 - 3TET C64 111 0.954 3.078 -0.322 - 3TET C65 112 1.274 2.332 -0.313 - 3TET C66 113 1.410 2.333 -0.301 - 3TET H39 114 1.453 2.651 -0.205 - 3TET H40 115 1.216 2.644 -0.207 - 3TET H41 116 0.803 2.631 -0.397 - 3TET H42 117 0.603 2.501 -0.436 - 3TET H43 118 0.578 2.647 -0.337 - 3TET H44 119 0.455 2.520 -0.335 - 3TET H45 120 0.774 2.293 -0.149 - 3TET H46 121 1.014 2.259 -0.147 - 3TET H47 122 1.168 2.535 -0.546 - 3TET H48 123 1.290 2.730 -0.661 - 3TET H49 124 1.230 2.954 -0.605 - 3TET H50 125 0.941 2.811 -0.313 - 3TET H51 126 1.042 3.099 -0.519 - 3TET H52 127 1.222 3.047 -0.288 - 3TET H53 128 0.945 3.185 -0.304 - 3TET H54 129 0.980 3.023 -0.230 - 3TET H55 130 0.861 3.033 -0.358 - 3TET H56 131 1.214 2.246 -0.342 - 3TET H57 132 1.462 2.241 -0.322 - 4TET C67 133 1.272 3.184 -0.430 - 4TET O7 134 1.255 3.215 -0.551 - 4TET C68 135 1.381 3.250 -0.350 - 4TET C69 136 1.484 3.324 -0.411 - 4TET C70 137 1.578 3.393 -0.335 - 4TET C71 138 1.582 3.397 -0.193 - 4TET C72 139 1.702 3.451 -0.124 - 4TET C73 140 1.767 3.573 -0.164 - 4TET C74 141 1.890 3.602 -0.110 - 4TET C75 142 1.949 3.529 -0.011 - 4TET O8 143 2.074 3.571 0.021 - 4TET C76 144 2.143 3.506 0.133 - 4TET C77 145 1.882 3.416 0.036 - 4TET C78 146 1.757 3.376 -0.022 - 4TET C79 147 1.716 3.666 -0.264 - 4TET C80 148 1.577 3.704 -0.263 - 4TET C81 149 1.536 3.788 -0.366 - 4TET C82 150 1.615 3.837 -0.463 - 4TET C83 151 1.752 3.807 -0.460 - 4TET C84 152 1.798 3.718 -0.364 - 4TET C85 153 1.835 3.860 -0.574 - 4TET N4 154 1.876 3.751 -0.655 - 4TET C86 155 1.953 3.940 -0.528 - 4TET C87 156 1.473 3.326 -0.134 - 4TET C88 157 1.377 3.259 -0.211 - 4TET H58 158 1.482 3.323 -0.521 - 4TET H59 159 1.660 3.438 -0.389 - 4TET H60 160 1.944 3.693 -0.135 - 4TET H61 161 2.143 3.399 0.110 - 4TET H62 162 2.095 3.519 0.230 - 4TET H63 163 2.244 3.548 0.135 - 4TET H64 164 1.921 3.356 0.119 - 4TET H65 165 1.718 3.278 0.006 - 4TET H66 166 1.511 3.667 -0.184 - 4TET H67 167 1.435 3.826 -0.371 - 4TET H68 168 1.571 3.907 -0.533 - 4TET H69 169 1.905 3.698 -0.372 - 4TET H70 170 1.776 3.931 -0.634 - 4TET H71 171 1.870 3.658 -0.614 - 4TET H72 172 1.917 4.013 -0.455 - 4TET H73 173 2.009 3.999 -0.601 - 4TET H74 174 2.027 3.875 -0.478 - 4TET H75 175 1.476 3.321 -0.025 - 4TET H76 176 1.296 3.204 -0.164 - 5CAP C89 177 1.610 3.189 0.554 - 5CAP O9 178 1.484 3.138 0.514 - 5CAP H77 179 1.598 3.297 0.564 - 5CAP H78 180 1.677 3.179 0.468 - 5CAP H79 181 1.648 3.147 0.648 - 6CAP C90 182 1.914 3.475 -1.026 - 6CAP C91 183 1.964 3.619 -0.983 - 6CAP C92 184 1.899 3.722 -1.081 - 6CAP C93 185 2.124 3.637 -0.985 - 6CAP O10 186 1.917 3.630 -0.848 - 6CAP C94 187 1.923 3.755 -0.782 - 6CAP O11 188 1.961 3.857 -0.825 - 6CAP H80 189 1.806 3.470 -1.012 - 6CAP H81 190 1.966 3.392 -0.979 - 6CAP H82 191 1.937 3.464 -1.133 - 6CAP H83 192 1.920 3.701 -1.187 - 6CAP H84 193 1.931 3.824 -1.058 - 6CAP H85 194 1.791 3.721 -1.068 - 6CAP H86 195 2.140 3.739 -0.951 - 6CAP H87 196 2.158 3.561 -0.914 - 6CAP H88 197 2.168 3.627 -1.085 - 4.36366 4.36366 4.36366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78000.0 - 197 - 1TET C1 1 0.898 2.157 0.519 - 1TET O1 2 0.817 2.175 0.429 - 1TET C2 3 0.973 2.272 0.575 - 1TET C3 4 1.043 2.263 0.695 - 1TET C4 5 1.105 2.379 0.746 - 1TET C5 6 1.090 2.504 0.692 - 1TET C6 7 1.145 2.626 0.756 - 1TET C7 8 1.220 2.723 0.686 - 1TET C8 9 1.277 2.834 0.756 - 1TET C9 10 1.269 2.842 0.898 - 1TET O2 11 1.317 2.953 0.957 - 1TET C10 12 1.336 2.964 1.099 - 1TET C11 13 1.200 2.742 0.963 - 1TET C12 14 1.136 2.638 0.894 - 1TET C13 15 1.243 2.720 0.537 - 1TET C14 16 1.204 2.827 0.458 - 1TET C15 17 1.236 2.837 0.326 - 1TET C16 18 1.295 2.729 0.262 - 1TET C17 19 1.327 2.614 0.332 - 1TET C18 20 1.301 2.613 0.471 - 1TET C19 21 1.395 2.496 0.266 - 1TET N1 22 1.527 2.524 0.210 - 1TET C20 23 1.311 2.442 0.151 - 1TET C21 24 1.010 2.514 0.573 - 1TET C22 25 0.958 2.401 0.517 - 1TET H1 26 1.057 2.160 0.728 - 1TET H2 27 1.171 2.358 0.829 - 1TET H3 28 1.343 2.900 0.699 - 1TET H4 29 1.240 2.986 1.146 - 1TET H5 30 1.409 3.045 1.116 - 1TET H6 31 1.380 2.873 1.140 - 1TET H7 32 1.193 2.732 1.070 - 1TET H8 33 1.096 2.564 0.963 - 1TET H9 34 1.148 2.909 0.502 - 1TET H10 35 1.199 2.920 0.265 - 1TET H11 36 1.298 2.735 0.154 - 1TET H12 37 1.333 2.530 0.532 - 1TET H13 38 1.386 2.414 0.338 - 1TET H14 39 1.531 2.603 0.145 - 1TET H15 40 1.357 2.355 0.105 - 1TET H16 41 1.300 2.516 0.070 - 1TET H17 42 1.207 2.427 0.181 - 1TET H18 43 0.999 2.604 0.515 - 1TET H19 44 0.904 2.419 0.424 - 2TET C23 45 1.643 2.488 0.272 - 2TET O3 46 1.648 2.423 0.377 - 2TET C24 47 1.774 2.544 0.224 - 2TET C25 48 1.795 2.559 0.085 - 2TET C26 49 1.915 2.610 0.035 - 2TET C27 50 2.010 2.663 0.131 - 2TET C28 51 2.142 2.728 0.088 - 2TET C29 52 2.150 2.834 -0.004 - 2TET C30 53 2.270 2.885 -0.049 - 2TET C31 54 2.391 2.840 0.010 - 2TET O4 55 2.510 2.889 -0.037 - 2TET C32 56 2.587 2.969 0.060 - 2TET C33 57 2.387 2.737 0.106 - 2TET C34 58 2.262 2.679 0.144 - 2TET C35 59 2.035 2.898 -0.071 - 2TET C36 60 2.030 2.901 -0.214 - 2TET C37 61 1.919 2.963 -0.273 - 2TET C38 62 1.813 3.004 -0.194 - 2TET C39 63 1.810 2.991 -0.056 - 2TET C40 64 1.924 2.939 0.000 - 2TET C41 65 1.682 3.018 0.014 - 2TET N2 66 1.560 2.972 -0.042 - 2TET C42 67 1.671 3.164 0.028 - 2TET C43 68 1.989 2.642 0.271 - 2TET C44 69 1.871 2.590 0.316 - 2TET H20 70 1.713 2.532 0.018 - 2TET H21 71 1.933 2.606 -0.072 - 2TET H22 72 2.267 2.963 -0.125 - 2TET H23 73 2.640 3.048 0.005 - 2TET H24 74 2.657 2.907 0.115 - 2TET H25 75 2.527 3.018 0.138 - 2TET H26 76 2.471 2.684 0.151 - 2TET H27 77 2.249 2.600 0.217 - 2TET H28 78 2.107 2.855 -0.275 - 2TET H29 79 1.914 2.980 -0.380 - 2TET H30 80 1.731 3.057 -0.241 - 2TET H31 81 1.931 2.930 0.108 - 2TET H32 82 1.693 2.978 0.116 - 2TET H33 83 1.529 3.019 -0.125 - 2TET H34 84 1.588 3.203 0.087 - 2TET H35 85 1.659 3.204 -0.073 - 2TET H36 86 1.764 3.210 0.064 - 2TET H37 87 2.069 2.679 0.335 - 2TET H38 88 1.848 2.590 0.421 - 3TET C45 89 1.504 2.851 -0.022 - 3TET O5 90 1.547 2.771 0.060 - 3TET C46 91 1.384 2.816 -0.105 - 3TET C47 92 1.365 2.681 -0.146 - 3TET C48 93 1.266 2.637 -0.232 - 3TET C49 94 1.175 2.730 -0.286 - 3TET C50 95 1.088 2.679 -0.385 - 3TET C51 96 1.070 2.741 -0.515 - 3TET C52 97 1.001 2.672 -0.616 - 3TET C53 98 0.943 2.545 -0.590 - 3TET O6 99 0.875 2.491 -0.693 - 3TET C54 100 0.820 2.361 -0.693 - 3TET C55 101 0.961 2.481 -0.465 - 3TET C56 102 1.028 2.549 -0.361 - 3TET C57 103 1.113 2.879 -0.548 - 3TET C58 104 1.022 2.976 -0.585 - 3TET C59 105 1.064 3.102 -0.622 - 3TET C60 106 1.199 3.141 -0.612 - 3TET C61 107 1.296 3.041 -0.576 - 3TET C62 108 1.250 2.910 -0.547 - 3TET C63 109 1.440 3.083 -0.553 - 3TET N3 110 1.453 3.219 -0.504 - 3TET C64 111 1.527 3.057 -0.678 - 3TET C65 112 1.187 2.867 -0.244 - 3TET C66 113 1.291 2.908 -0.161 - 3TET H39 114 1.437 2.610 -0.106 - 3TET H40 115 1.273 2.533 -0.261 - 3TET H41 116 0.987 2.713 -0.716 - 3TET H42 117 0.776 2.348 -0.793 - 3TET H43 118 0.743 2.349 -0.616 - 3TET H44 119 0.902 2.290 -0.686 - 3TET H45 120 0.919 2.383 -0.441 - 3TET H46 121 1.050 2.497 -0.270 - 3TET H47 122 0.918 2.952 -0.596 - 3TET H48 123 0.993 3.180 -0.648 - 3TET H49 124 1.235 3.243 -0.629 - 3TET H50 125 1.321 2.840 -0.504 - 3TET H51 126 1.481 3.017 -0.475 - 3TET H52 127 1.474 3.294 -0.569 - 3TET H53 128 1.621 3.111 -0.658 - 3TET H54 129 1.468 3.106 -0.756 - 3TET H55 130 1.543 2.950 -0.690 - 3TET H56 131 1.118 2.940 -0.284 - 3TET H57 132 1.307 3.013 -0.138 - 4TET C67 133 1.477 3.259 -0.373 - 4TET O7 134 1.483 3.173 -0.290 - 4TET C68 135 1.483 3.412 -0.347 - 4TET C69 136 1.550 3.462 -0.229 - 4TET C70 137 1.557 3.598 -0.201 - 4TET C71 138 1.484 3.686 -0.290 - 4TET C72 139 1.475 3.833 -0.253 - 4TET C73 140 1.499 3.936 -0.353 - 4TET C74 141 1.489 4.071 -0.306 - 4TET C75 142 1.451 4.104 -0.176 - 4TET O8 143 1.426 4.241 -0.147 - 4TET C76 144 1.504 4.295 -0.034 - 4TET C77 145 1.432 4.004 -0.084 - 4TET C78 146 1.450 3.866 -0.123 - 4TET C79 147 1.527 3.909 -0.496 - 4TET C80 148 1.468 3.990 -0.591 - 4TET C81 149 1.477 3.958 -0.728 - 4TET C82 150 1.568 3.858 -0.768 - 4TET C83 151 1.647 3.791 -0.678 - 4TET C84 152 1.625 3.820 -0.542 - 4TET C85 153 1.738 3.683 -0.717 - 4TET N4 154 1.676 3.561 -0.678 - 4TET C86 155 1.871 3.695 -0.630 - 4TET C87 156 1.419 3.634 -0.404 - 4TET C88 157 1.418 3.499 -0.431 - 4TET H58 158 1.613 3.389 -0.179 - 4TET H59 159 1.613 3.633 -0.115 - 4TET H60 160 1.521 4.153 -0.372 - 4TET H61 161 1.529 4.226 0.046 - 4TET H62 162 1.446 4.378 0.007 - 4TET H63 163 1.601 4.334 -0.067 - 4TET H64 164 1.406 4.038 0.016 - 4TET H65 165 1.440 3.781 -0.056 - 4TET H66 166 1.395 4.065 -0.567 - 4TET H67 167 1.411 3.999 -0.802 - 4TET H68 168 1.580 3.840 -0.874 - 4TET H69 169 1.674 3.763 -0.463 - 4TET H70 170 1.776 3.690 -0.819 - 4TET H71 171 1.650 3.547 -0.580 - 4TET H72 172 1.848 3.650 -0.532 - 4TET H73 173 1.901 3.801 -0.629 - 4TET H74 174 1.950 3.645 -0.685 - 4TET H75 175 1.363 3.703 -0.467 - 4TET H76 176 1.370 3.460 -0.519 - 5CAP C89 177 0.854 1.920 0.534 - 5CAP O9 178 0.936 2.036 0.564 - 5CAP H77 179 0.880 1.874 0.439 - 5CAP H78 180 0.746 1.944 0.538 - 5CAP H79 181 0.866 1.841 0.609 - 6CAP C90 182 1.357 3.516 -0.957 - 6CAP C91 183 1.500 3.462 -0.994 - 6CAP C92 184 1.544 3.527 -1.123 - 6CAP C93 185 1.508 3.314 -1.009 - 6CAP O10 186 1.594 3.517 -0.900 - 6CAP C94 187 1.599 3.489 -0.767 - 6CAP O11 188 1.548 3.394 -0.713 - 6CAP H80 189 1.360 3.623 -0.930 - 6CAP H81 190 1.312 3.460 -0.876 - 6CAP H82 191 1.297 3.504 -1.047 - 6CAP H83 192 1.518 3.633 -1.115 - 6CAP H84 193 1.484 3.486 -1.206 - 6CAP H85 194 1.650 3.511 -1.138 - 6CAP H86 195 1.614 3.287 -1.017 - 6CAP H87 196 1.456 3.260 -0.928 - 6CAP H88 197 1.472 3.280 -1.106 - 4.34090 4.34090 4.34090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90000.0 - 197 - 1TET C1 1 1.278 3.501 0.469 - 1TET O1 2 1.313 3.587 0.390 - 1TET C2 3 1.181 3.396 0.426 - 1TET C3 4 1.086 3.435 0.329 - 1TET C4 5 0.984 3.342 0.295 - 1TET C5 6 0.970 3.223 0.363 - 1TET C6 7 0.846 3.138 0.333 - 1TET C7 8 0.839 2.997 0.321 - 1TET C8 9 0.730 2.925 0.291 - 1TET C9 10 0.609 2.990 0.272 - 1TET O2 11 0.493 2.929 0.244 - 1TET C10 12 0.503 2.809 0.166 - 1TET C11 13 0.603 3.132 0.290 - 1TET C12 14 0.719 3.206 0.318 - 1TET C13 15 0.962 2.917 0.328 - 1TET C14 16 0.976 2.801 0.410 - 1TET C15 17 1.094 2.728 0.415 - 1TET C16 18 1.202 2.763 0.331 - 1TET C17 19 1.184 2.873 0.243 - 1TET C18 20 1.066 2.941 0.245 - 1TET C19 21 1.299 2.916 0.153 - 1TET N1 22 1.414 2.826 0.152 - 1TET C20 23 1.338 3.056 0.192 - 1TET C21 24 1.060 3.189 0.461 - 1TET C22 25 1.168 3.273 0.489 - 1TET H1 26 1.080 3.531 0.279 - 1TET H2 27 0.906 3.377 0.228 - 1TET H3 28 0.738 2.817 0.275 - 1TET H4 29 0.546 2.718 0.211 - 1TET H5 30 0.565 2.831 0.078 - 1TET H6 31 0.403 2.787 0.129 - 1TET H7 32 0.507 3.181 0.287 - 1TET H8 33 0.714 3.312 0.341 - 1TET H9 34 0.894 2.781 0.479 - 1TET H10 35 1.104 2.643 0.482 - 1TET H11 36 1.299 2.714 0.333 - 1TET H12 37 1.053 3.028 0.182 - 1TET H13 38 1.264 2.932 0.051 - 1TET H14 39 1.495 2.850 0.208 - 1TET H15 40 1.411 3.097 0.122 - 1TET H16 41 1.369 3.059 0.297 - 1TET H17 42 1.259 3.131 0.184 - 1TET H18 43 1.047 3.097 0.516 - 1TET H19 44 1.236 3.237 0.565 - 2TET C23 45 1.447 2.739 0.051 - 2TET O3 46 1.360 2.701 -0.029 - 2TET C24 47 1.586 2.696 0.032 - 2TET C25 48 1.618 2.630 -0.096 - 2TET C26 49 1.743 2.574 -0.115 - 2TET C27 50 1.841 2.582 -0.013 - 2TET C28 51 1.973 2.521 -0.038 - 2TET C29 52 2.098 2.581 -0.039 - 2TET C30 53 2.216 2.504 -0.049 - 2TET C31 54 2.205 2.369 -0.085 - 2TET O4 55 2.322 2.305 -0.118 - 2TET C32 56 2.317 2.165 -0.110 - 2TET C33 57 2.079 2.306 -0.091 - 2TET C34 58 1.966 2.386 -0.067 - 2TET C35 59 2.114 2.725 -0.023 - 2TET C36 60 2.212 2.772 0.063 - 2TET C37 61 2.232 2.913 0.065 - 2TET C38 62 2.153 2.997 -0.016 - 2TET C39 63 2.052 2.950 -0.101 - 2TET C40 64 2.034 2.816 -0.098 - 2TET C41 65 1.965 3.041 -0.188 - 2TET N2 66 1.861 2.968 -0.260 - 2TET C42 67 2.049 3.115 -0.299 - 2TET C43 68 1.820 2.656 0.105 - 2TET C44 69 1.690 2.708 0.128 - 2TET H20 70 1.541 2.616 -0.171 - 2TET H21 71 1.770 2.515 -0.202 - 2TET H22 72 2.313 2.549 -0.039 - 2TET H23 73 2.246 2.123 -0.182 - 2TET H24 74 2.291 2.128 -0.010 - 2TET H25 75 2.414 2.121 -0.135 - 2TET H26 76 2.067 2.200 -0.111 - 2TET H27 77 1.870 2.335 -0.071 - 2TET H28 78 2.267 2.713 0.135 - 2TET H29 79 2.302 2.962 0.133 - 2TET H30 80 2.178 3.102 -0.003 - 2TET H31 81 1.956 2.771 -0.156 - 2TET H32 82 1.924 3.115 -0.120 - 2TET H33 83 1.869 2.960 -0.361 - 2TET H34 84 2.111 3.041 -0.350 - 2TET H35 85 2.123 3.180 -0.254 - 2TET H36 86 1.980 3.166 -0.365 - 2TET H37 87 1.901 2.660 0.177 - 2TET H38 88 1.676 2.749 0.228 - 3TET C45 89 1.730 2.962 -0.213 - 3TET O5 90 1.706 2.986 -0.098 - 3TET C46 91 1.627 2.896 -0.286 - 3TET C47 92 1.490 2.914 -0.254 - 3TET C48 93 1.388 2.838 -0.314 - 3TET C49 94 1.426 2.750 -0.415 - 3TET C50 95 1.324 2.652 -0.474 - 3TET C51 96 1.295 2.648 -0.619 - 3TET C52 97 1.202 2.558 -0.666 - 3TET C53 98 1.149 2.460 -0.581 - 3TET O6 99 1.065 2.371 -0.642 - 3TET C54 100 1.061 2.238 -0.578 - 3TET C55 101 1.169 2.465 -0.442 - 3TET C56 102 1.259 2.559 -0.391 - 3TET C57 103 1.354 2.749 -0.709 - 3TET C58 104 1.417 2.711 -0.822 - 3TET C59 105 1.461 2.809 -0.914 - 3TET C60 106 1.429 2.938 -0.898 - 3TET C61 107 1.367 2.981 -0.779 - 3TET C62 108 1.334 2.886 -0.681 - 3TET C63 109 1.337 3.130 -0.760 - 3TET N3 110 1.403 3.175 -0.646 - 3TET C64 111 1.190 3.166 -0.742 - 3TET C65 112 1.560 2.737 -0.450 - 3TET C66 113 1.661 2.807 -0.387 - 3TET H39 114 1.456 2.981 -0.175 - 3TET H40 115 1.287 2.837 -0.274 - 3TET H41 116 1.184 2.551 -0.772 - 3TET H42 117 0.992 2.176 -0.636 - 3TET H43 118 1.022 2.236 -0.475 - 3TET H44 119 1.157 2.185 -0.575 - 3TET H45 120 1.106 2.408 -0.373 - 3TET H46 121 1.285 2.558 -0.287 - 3TET H47 122 1.440 2.607 -0.843 - 3TET H48 123 1.508 2.773 -1.005 - 3TET H49 124 1.449 3.007 -0.979 - 3TET H50 125 1.291 2.925 -0.589 - 3TET H51 126 1.372 3.188 -0.846 - 3TET H52 127 1.346 3.226 -0.579 - 3TET H53 128 1.157 3.119 -0.649 - 3TET H54 129 1.133 3.127 -0.826 - 3TET H55 130 1.163 3.272 -0.735 - 3TET H56 131 1.574 2.666 -0.531 - 3TET H57 132 1.765 2.794 -0.417 - 4TET C67 133 1.534 3.218 -0.654 - 4TET O7 134 1.593 3.224 -0.756 - 4TET C68 135 1.605 3.268 -0.529 - 4TET C69 136 1.711 3.354 -0.543 - 4TET C70 137 1.787 3.406 -0.444 - 4TET C71 138 1.755 3.371 -0.311 - 4TET C72 139 1.834 3.425 -0.200 - 4TET C73 140 1.786 3.471 -0.075 - 4TET C74 141 1.882 3.491 0.025 - 4TET C75 142 2.017 3.486 0.007 - 4TET O8 143 2.095 3.526 0.115 - 4TET C76 144 2.227 3.479 0.115 - 4TET C77 145 2.061 3.446 -0.119 - 4TET C78 146 1.973 3.419 -0.220 - 4TET C79 147 1.644 3.482 -0.041 - 4TET C80 148 1.597 3.415 0.074 - 4TET C81 149 1.458 3.423 0.104 - 4TET C82 150 1.370 3.492 0.011 - 4TET C83 151 1.422 3.559 -0.108 - 4TET C84 152 1.557 3.554 -0.129 - 4TET C85 153 1.321 3.617 -0.200 - 4TET N4 154 1.320 3.532 -0.317 - 4TET C86 155 1.364 3.757 -0.248 - 4TET C87 156 1.634 3.294 -0.289 - 4TET C88 157 1.562 3.250 -0.397 - 4TET H58 158 1.747 3.371 -0.644 - 4TET H59 159 1.867 3.475 -0.462 - 4TET H60 160 1.850 3.522 0.125 - 4TET H61 161 2.228 3.373 0.088 - 4TET H62 162 2.273 3.487 0.214 - 4TET H63 163 2.296 3.537 0.051 - 4TET H64 164 2.168 3.442 -0.138 - 4TET H65 165 2.014 3.380 -0.312 - 4TET H66 166 1.672 3.371 0.141 - 4TET H67 167 1.425 3.395 0.203 - 4TET H68 168 1.266 3.503 0.038 - 4TET H69 169 1.605 3.607 -0.211 - 4TET H70 170 1.218 3.615 -0.164 - 4TET H71 171 1.402 3.535 -0.378 - 4TET H72 172 1.462 3.755 -0.297 - 4TET H73 173 1.376 3.821 -0.160 - 4TET H74 174 1.285 3.799 -0.310 - 4TET H75 175 1.602 3.258 -0.193 - 4TET H76 176 1.474 3.185 -0.388 - 5CAP C89 177 1.413 3.580 0.656 - 5CAP O9 178 1.313 3.493 0.600 - 5CAP H77 179 1.512 3.536 0.639 - 5CAP H78 180 1.410 3.592 0.764 - 5CAP H79 181 1.408 3.676 0.604 - 6CAP C90 182 1.034 3.200 -0.336 - 6CAP C91 183 1.121 3.243 -0.220 - 6CAP C92 184 1.233 3.141 -0.204 - 6CAP C93 185 1.043 3.254 -0.092 - 6CAP O10 186 1.156 3.385 -0.244 - 6CAP C94 187 1.255 3.413 -0.328 - 6CAP O11 188 1.281 3.347 -0.426 - 6CAP H80 189 1.091 3.184 -0.428 - 6CAP H81 190 0.949 3.267 -0.349 - 6CAP H82 191 0.995 3.099 -0.318 - 6CAP H83 192 1.180 3.053 -0.169 - 6CAP H84 193 1.313 3.179 -0.140 - 6CAP H85 194 1.284 3.114 -0.297 - 6CAP H86 195 1.037 3.163 -0.034 - 6CAP H87 196 1.104 3.321 -0.029 - 6CAP H88 197 0.951 3.312 -0.105 - 4.34630 4.34630 4.34630 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94000.0 - 197 - 1TET C1 1 1.861 2.727 0.780 - 1TET O1 2 1.833 2.648 0.864 - 1TET C2 3 1.810 2.870 0.798 - 1TET C3 4 1.874 2.978 0.732 - 1TET C4 5 1.825 3.111 0.745 - 1TET C5 6 1.712 3.137 0.827 - 1TET C6 7 1.684 3.279 0.867 - 1TET C7 8 1.554 3.338 0.865 - 1TET C8 9 1.540 3.471 0.911 - 1TET C9 10 1.647 3.548 0.960 - 1TET O2 11 1.644 3.676 1.005 - 1TET C10 12 1.521 3.726 1.046 - 1TET C11 13 1.774 3.486 0.957 - 1TET C12 14 1.795 3.357 0.911 - 1TET C13 15 1.427 3.262 0.835 - 1TET C14 16 1.321 3.270 0.927 - 1TET C15 17 1.189 3.231 0.883 - 1TET C16 18 1.170 3.166 0.760 - 1TET C17 19 1.284 3.152 0.672 - 1TET C18 20 1.411 3.204 0.709 - 1TET C19 21 1.258 3.080 0.546 - 1TET N1 22 1.371 2.996 0.502 - 1TET C20 23 1.220 3.177 0.438 - 1TET C21 24 1.641 3.030 0.888 - 1TET C22 25 1.696 2.897 0.873 - 1TET H1 26 1.959 2.958 0.667 - 1TET H2 27 1.871 3.194 0.693 - 1TET H3 28 1.442 3.519 0.912 - 1TET H4 29 1.485 3.664 1.129 - 1TET H5 30 1.447 3.727 0.966 - 1TET H6 31 1.532 3.829 1.080 - 1TET H7 32 1.866 3.533 0.991 - 1TET H8 33 1.895 3.315 0.910 - 1TET H9 34 1.325 3.315 1.026 - 1TET H10 35 1.105 3.262 0.944 - 1TET H11 36 1.071 3.137 0.724 - 1TET H12 37 1.494 3.191 0.640 - 1TET H13 38 1.165 3.025 0.559 - 1TET H14 39 1.460 3.044 0.488 - 1TET H15 40 1.129 3.232 0.462 - 1TET H16 41 1.206 3.132 0.339 - 1TET H17 42 1.299 3.253 0.437 - 1TET H18 43 1.549 3.043 0.942 - 1TET H19 44 1.644 2.817 0.923 - 2TET C23 45 1.370 2.854 0.484 - 2TET O3 46 1.265 2.800 0.508 - 2TET C24 47 1.485 2.784 0.437 - 2TET C25 48 1.474 2.665 0.358 - 2TET C26 49 1.592 2.602 0.312 - 2TET C27 50 1.716 2.653 0.345 - 2TET C28 51 1.837 2.578 0.294 - 2TET C29 52 1.923 2.636 0.201 - 2TET C30 53 2.038 2.561 0.163 - 2TET C31 54 2.060 2.436 0.218 - 2TET O4 55 2.173 2.365 0.195 - 2TET C32 56 2.225 2.378 0.064 - 2TET C33 57 1.974 2.379 0.310 - 2TET C34 58 1.857 2.447 0.339 - 2TET C35 59 1.902 2.763 0.134 - 2TET C36 60 2.014 2.850 0.121 - 2TET C37 61 2.000 2.975 0.061 - 2TET C38 62 1.881 3.007 -0.001 - 2TET C39 63 1.772 2.925 -0.001 - 2TET C40 64 1.782 2.802 0.068 - 2TET C41 65 1.643 2.958 -0.069 - 2TET N2 66 1.669 2.967 -0.214 - 2TET C42 67 1.588 3.082 -0.010 - 2TET C43 68 1.725 2.768 0.416 - 2TET C44 69 1.611 2.839 0.461 - 2TET H20 70 1.371 2.635 0.344 - 2TET H21 71 1.582 2.521 0.241 - 2TET H22 72 2.116 2.604 0.100 - 2TET H23 73 2.299 2.460 0.056 - 2TET H24 74 2.144 2.393 -0.007 - 2TET H25 75 2.279 2.288 0.036 - 2TET H26 76 2.004 2.284 0.354 - 2TET H27 77 1.786 2.402 0.408 - 2TET H28 78 2.104 2.829 0.177 - 2TET H29 79 2.086 3.041 0.052 - 2TET H30 80 1.877 3.105 -0.049 - 2TET H31 81 1.698 2.733 0.071 - 2TET H32 82 1.571 2.878 -0.044 - 2TET H33 83 1.719 3.049 -0.250 - 2TET H34 84 1.663 3.162 -0.023 - 2TET H35 85 1.554 3.078 0.094 - 2TET H36 86 1.500 3.114 -0.067 - 2TET H37 87 1.823 2.815 0.423 - 2TET H38 88 1.615 2.929 0.521 - 3TET C45 89 1.607 2.890 -0.313 - 3TET O5 90 1.514 2.818 -0.272 - 3TET C46 91 1.640 2.901 -0.457 - 3TET C47 92 1.747 2.979 -0.507 - 3TET C48 93 1.770 2.987 -0.644 - 3TET C49 94 1.669 2.940 -0.732 - 3TET C50 95 1.693 2.945 -0.885 - 3TET C51 96 1.735 3.067 -0.942 - 3TET C52 97 1.754 3.065 -1.077 - 3TET C53 98 1.753 2.948 -1.158 - 3TET O6 99 1.801 2.944 -1.290 - 3TET C54 100 1.894 3.045 -1.329 - 3TET C55 101 1.706 2.834 -1.101 - 3TET C56 102 1.676 2.834 -0.965 - 3TET C57 103 1.741 3.193 -0.868 - 3TET C58 104 1.858 3.280 -0.885 - 3TET C59 105 1.869 3.405 -0.828 - 3TET C60 106 1.750 3.451 -0.764 - 3TET C61 107 1.637 3.375 -0.755 - 3TET C62 108 1.638 3.245 -0.796 - 3TET C63 109 1.523 3.435 -0.669 - 3TET N3 110 1.422 3.332 -0.624 - 3TET C64 111 1.455 3.545 -0.744 - 3TET C65 112 1.554 2.875 -0.685 - 3TET C66 113 1.545 2.850 -0.546 - 3TET H39 114 1.826 3.021 -0.446 - 3TET H40 115 1.851 3.047 -0.685 - 3TET H41 116 1.786 3.156 -1.128 - 3TET H42 117 1.849 3.144 -1.341 - 3TET H43 118 1.937 3.016 -1.425 - 3TET H44 119 1.985 3.043 -1.267 - 3TET H45 120 1.709 2.741 -1.155 - 3TET H46 121 1.643 2.744 -0.914 - 3TET H47 122 1.938 3.247 -0.950 - 3TET H48 123 1.956 3.470 -0.837 - 3TET H49 124 1.742 3.549 -0.719 - 3TET H50 125 1.555 3.178 -0.779 - 3TET H51 126 1.559 3.491 -0.584 - 3TET H52 127 1.334 3.336 -0.674 - 3TET H53 128 1.367 3.581 -0.690 - 3TET H54 129 1.427 3.511 -0.844 - 3TET H55 130 1.524 3.630 -0.747 - 3TET H56 131 1.498 2.819 -0.758 - 3TET H57 132 1.457 2.803 -0.504 - 4TET C67 133 1.429 3.262 -0.506 - 4TET O7 134 1.521 3.287 -0.424 - 4TET C68 135 1.335 3.148 -0.471 - 4TET C69 136 1.319 3.095 -0.338 - 4TET C70 137 1.243 2.984 -0.305 - 4TET C71 138 1.177 2.917 -0.402 - 4TET C72 139 1.094 2.796 -0.368 - 4TET C73 140 0.960 2.789 -0.418 - 4TET C74 141 0.882 2.687 -0.369 - 4TET C75 142 0.926 2.583 -0.289 - 4TET O8 143 0.830 2.493 -0.245 - 4TET C76 144 0.881 2.384 -0.160 - 4TET C77 145 1.058 2.587 -0.244 - 4TET C78 146 1.135 2.701 -0.277 - 4TET C79 147 0.890 2.880 -0.506 - 4TET C80 148 0.828 2.838 -0.629 - 4TET C81 149 0.757 2.925 -0.712 - 4TET C82 150 0.761 3.062 -0.677 - 4TET C83 151 0.820 3.103 -0.554 - 4TET C84 152 0.889 3.015 -0.469 - 4TET C85 153 0.827 3.257 -0.538 - 4TET N4 154 0.970 3.282 -0.557 - 4TET C86 155 0.782 3.300 -0.401 - 4TET C87 156 1.194 2.968 -0.537 - 4TET C88 157 1.267 3.085 -0.570 - 4TET H58 158 1.380 3.145 -0.262 - 4TET H59 159 1.218 2.939 -0.209 - 4TET H60 160 0.776 2.682 -0.398 - 4TET H61 161 0.915 2.432 -0.067 - 4TET H62 162 0.959 2.325 -0.210 - 4TET H63 163 0.795 2.326 -0.123 - 4TET H64 164 1.100 2.510 -0.180 - 4TET H65 165 1.233 2.702 -0.230 - 4TET H66 166 0.836 2.731 -0.649 - 4TET H67 167 0.705 2.900 -0.804 - 4TET H68 168 0.714 3.135 -0.742 - 4TET H69 169 0.934 3.037 -0.373 - 4TET H70 170 0.766 3.312 -0.609 - 4TET H71 171 1.036 3.277 -0.480 - 4TET H72 172 0.675 3.325 -0.408 - 4TET H73 173 0.835 3.392 -0.372 - 4TET H74 174 0.783 3.228 -0.318 - 4TET H75 175 1.144 2.924 -0.623 - 4TET H76 176 1.267 3.114 -0.674 - 5CAP C89 177 1.968 2.571 0.636 - 5CAP O9 178 1.958 2.711 0.680 - 5CAP H77 179 1.997 2.562 0.531 - 5CAP H78 180 1.873 2.517 0.639 - 5CAP H79 181 2.041 2.516 0.697 - 6CAP C90 182 1.080 3.251 -0.968 - 6CAP C91 183 0.987 3.357 -0.915 - 6CAP C92 184 0.868 3.365 -1.013 - 6CAP C93 185 1.053 3.498 -0.913 - 6CAP O10 186 0.945 3.327 -0.785 - 6CAP C94 187 1.024 3.323 -0.677 - 6CAP O11 188 1.140 3.353 -0.667 - 6CAP H80 189 1.170 3.244 -0.904 - 6CAP H81 190 1.093 3.270 -1.075 - 6CAP H82 191 1.028 3.156 -0.976 - 6CAP H83 192 0.798 3.281 -1.019 - 6CAP H84 193 0.906 3.376 -1.116 - 6CAP H85 194 0.811 3.454 -0.987 - 6CAP H86 195 1.150 3.499 -0.861 - 6CAP H87 196 1.079 3.527 -1.015 - 6CAP H88 197 0.998 3.575 -0.859 - 4.37179 4.37179 4.37179 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116000.0 - 197 - 1TET C1 1 0.704 2.548 0.227 - 1TET O1 2 0.682 2.558 0.110 - 1TET C2 3 0.844 2.561 0.277 - 1TET C3 4 0.876 2.529 0.407 - 1TET C4 5 1.005 2.531 0.454 - 1TET C5 6 1.115 2.555 0.364 - 1TET C6 7 1.256 2.542 0.411 - 1TET C7 8 1.355 2.478 0.327 - 1TET C8 9 1.485 2.469 0.376 - 1TET C9 10 1.519 2.523 0.505 - 1TET O2 11 1.644 2.518 0.560 - 1TET C10 12 1.749 2.462 0.477 - 1TET C11 13 1.425 2.584 0.580 - 1TET C12 14 1.296 2.590 0.536 - 1TET C13 15 1.335 2.421 0.190 - 1TET C14 16 1.244 2.315 0.171 - 1TET C15 17 1.227 2.261 0.047 - 1TET C16 18 1.308 2.298 -0.059 - 1TET C17 19 1.406 2.400 -0.042 - 1TET C18 20 1.411 2.466 0.083 - 1TET C19 21 1.500 2.437 -0.162 - 1TET N1 22 1.612 2.517 -0.114 - 1TET C20 23 1.404 2.500 -0.250 - 1TET C21 24 1.082 2.585 0.230 - 1TET C22 25 0.950 2.583 0.188 - 1TET H1 26 0.799 2.509 0.479 - 1TET H2 27 1.026 2.525 0.560 - 1TET H3 28 1.555 2.413 0.316 - 1TET H4 29 1.772 2.541 0.404 - 1TET H5 30 1.725 2.373 0.418 - 1TET H6 31 1.836 2.428 0.534 - 1TET H7 32 1.453 2.633 0.673 - 1TET H8 33 1.227 2.654 0.590 - 1TET H9 34 1.180 2.293 0.255 - 1TET H10 35 1.157 2.180 0.031 - 1TET H11 36 1.301 2.259 -0.159 - 1TET H12 37 1.482 2.547 0.102 - 1TET H13 38 1.531 2.344 -0.211 - 1TET H14 39 1.581 2.602 -0.068 - 1TET H15 40 1.341 2.571 -0.195 - 1TET H16 41 1.338 2.426 -0.298 - 1TET H17 42 1.446 2.566 -0.326 - 1TET H18 43 1.163 2.599 0.157 - 1TET H19 44 0.938 2.589 0.080 - 2TET C23 45 1.720 2.460 -0.053 - 2TET O3 46 1.737 2.337 -0.066 - 2TET C24 47 1.815 2.550 0.019 - 2TET C25 48 1.836 2.681 -0.022 - 2TET C26 49 1.932 2.760 0.038 - 2TET C27 50 1.997 2.711 0.148 - 2TET C28 51 2.078 2.808 0.227 - 2TET C29 52 2.021 2.930 0.282 - 2TET C30 53 2.108 3.004 0.361 - 2TET C31 54 2.245 2.975 0.385 - 2TET O4 55 2.315 3.060 0.468 - 2TET C32 56 2.449 3.018 0.495 - 2TET C33 57 2.295 2.853 0.333 - 2TET C34 58 2.212 2.771 0.263 - 2TET C35 59 1.883 2.982 0.251 - 2TET C36 60 1.872 3.113 0.198 - 2TET C37 61 1.741 3.155 0.162 - 2TET C38 62 1.630 3.067 0.168 - 2TET C39 63 1.644 2.937 0.210 - 2TET C40 64 1.770 2.895 0.250 - 2TET C41 65 1.531 2.839 0.222 - 2TET N2 66 1.409 2.858 0.139 - 2TET C42 67 1.476 2.848 0.363 - 2TET C43 68 1.978 2.575 0.185 - 2TET C44 69 1.891 2.494 0.121 - 2TET H20 70 1.768 2.721 -0.096 - 2TET H21 71 1.943 2.864 0.010 - 2TET H22 72 2.069 3.091 0.411 - 2TET H23 73 2.504 3.100 0.541 - 2TET H24 74 2.501 2.994 0.402 - 2TET H25 75 2.451 2.929 0.558 - 2TET H26 76 2.401 2.831 0.334 - 2TET H27 77 2.247 2.673 0.230 - 2TET H28 78 1.956 3.181 0.181 - 2TET H29 79 1.727 3.258 0.132 - 2TET H30 80 1.532 3.105 0.143 - 2TET H31 81 1.789 2.793 0.278 - 2TET H32 82 1.563 2.739 0.194 - 2TET H33 83 1.346 2.933 0.168 - 2TET H34 84 1.438 2.948 0.390 - 2TET H35 85 1.562 2.823 0.426 - 2TET H36 86 1.394 2.778 0.377 - 2TET H37 87 2.027 2.548 0.277 - 2TET H38 88 1.871 2.397 0.163 - 3TET C45 89 1.402 2.829 0.007 - 3TET O5 90 1.495 2.765 -0.048 - 3TET C46 91 1.281 2.869 -0.067 - 3TET C47 92 1.165 2.911 0.004 - 3TET C48 93 1.056 2.962 -0.074 - 3TET C49 94 1.056 2.969 -0.213 - 3TET C50 95 0.941 3.031 -0.282 - 3TET C51 96 0.893 3.157 -0.246 - 3TET C52 97 0.776 3.194 -0.313 - 3TET C53 98 0.699 3.104 -0.399 - 3TET O6 99 0.585 3.156 -0.456 - 3TET C54 100 0.522 3.064 -0.551 - 3TET C55 101 0.758 2.980 -0.430 - 3TET C56 102 0.879 2.950 -0.378 - 3TET C57 103 0.958 3.251 -0.155 - 3TET C58 104 0.883 3.334 -0.070 - 3TET C59 105 0.944 3.427 0.011 - 3TET C60 106 1.088 3.443 0.003 - 3TET C61 107 1.166 3.364 -0.087 - 3TET C62 108 1.093 3.271 -0.167 - 3TET C63 109 1.316 3.378 -0.093 - 3TET N3 110 1.360 3.446 -0.218 - 3TET C64 111 1.380 3.238 -0.076 - 3TET C65 112 1.169 2.922 -0.280 - 3TET C66 113 1.281 2.868 -0.208 - 3TET H39 114 1.145 2.903 0.109 - 3TET H40 115 0.969 3.005 -0.027 - 3TET H41 116 0.748 3.298 -0.300 - 3TET H42 117 0.500 2.962 -0.517 - 3TET H43 118 0.588 3.058 -0.638 - 3TET H44 119 0.432 3.110 -0.591 - 3TET H45 120 0.707 2.915 -0.501 - 3TET H46 121 0.923 2.856 -0.412 - 3TET H47 122 0.778 3.314 -0.078 - 3TET H48 123 0.889 3.491 0.078 - 3TET H49 124 1.133 3.517 0.067 - 3TET H50 125 1.148 3.207 -0.235 - 3TET H51 126 1.356 3.442 -0.014 - 3TET H52 127 1.415 3.386 -0.280 - 3TET H53 128 1.371 3.182 -0.169 - 3TET H54 129 1.333 3.188 0.010 - 3TET H55 130 1.487 3.249 -0.058 - 3TET H56 131 1.179 2.926 -0.388 - 3TET H57 132 1.365 2.828 -0.263 - 4TET C67 133 1.360 3.582 -0.243 - 4TET O7 134 1.333 3.656 -0.151 - 4TET C68 135 1.423 3.636 -0.369 - 4TET C69 136 1.473 3.770 -0.377 - 4TET C70 137 1.524 3.820 -0.499 - 4TET C71 138 1.527 3.747 -0.619 - 4TET C72 139 1.586 3.805 -0.744 - 4TET C73 140 1.672 3.741 -0.832 - 4TET C74 141 1.723 3.814 -0.945 - 4TET C75 142 1.696 3.950 -0.965 - 4TET O8 143 1.774 4.013 -1.059 - 4TET C76 144 1.790 4.156 -1.058 - 4TET C77 145 1.607 4.011 -0.882 - 4TET C78 146 1.554 3.938 -0.772 - 4TET C79 147 1.727 3.603 -0.809 - 4TET C80 148 1.728 3.500 -0.914 - 4TET C81 149 1.793 3.375 -0.895 - 4TET C82 150 1.850 3.348 -0.767 - 4TET C83 151 1.835 3.438 -0.662 - 4TET C84 152 1.787 3.571 -0.687 - 4TET C85 153 1.866 3.398 -0.516 - 4TET N4 154 1.746 3.397 -0.440 - 4TET C86 155 1.969 3.494 -0.460 - 4TET C87 156 1.465 3.618 -0.616 - 4TET C88 157 1.421 3.564 -0.492 - 4TET H58 158 1.475 3.830 -0.286 - 4TET H59 159 1.566 3.921 -0.499 - 4TET H60 160 1.799 3.764 -1.004 - 4TET H61 161 1.891 4.184 -1.090 - 4TET H62 162 1.790 4.194 -0.955 - 4TET H63 163 1.720 4.204 -1.127 - 4TET H64 164 1.577 4.112 -0.904 - 4TET H65 165 1.483 3.988 -0.708 - 4TET H66 166 1.680 3.524 -1.010 - 4TET H67 167 1.802 3.303 -0.975 - 4TET H68 168 1.895 3.251 -0.753 - 4TET H69 169 1.783 3.644 -0.607 - 4TET H70 170 1.912 3.299 -0.525 - 4TET H71 171 1.675 3.465 -0.469 - 4TET H72 172 2.052 3.501 -0.531 - 4TET H73 173 2.010 3.456 -0.366 - 4TET H74 174 1.916 3.588 -0.448 - 4TET H75 175 1.453 3.556 -0.704 - 4TET H76 176 1.378 3.465 -0.505 - 5CAP C89 177 0.478 2.503 0.277 - 5CAP O9 178 0.612 2.521 0.324 - 5CAP H77 179 0.439 2.592 0.231 - 5CAP H78 180 0.416 2.474 0.362 - 5CAP H79 181 0.465 2.423 0.203 - 6CAP C90 182 1.691 3.053 -0.197 - 6CAP C91 183 1.702 3.039 -0.346 - 6CAP C92 184 1.567 3.001 -0.418 - 6CAP C93 185 1.811 2.929 -0.376 - 6CAP O10 186 1.756 3.164 -0.404 - 6CAP C94 187 1.690 3.280 -0.401 - 6CAP O11 188 1.576 3.301 -0.371 - 6CAP H80 189 1.785 3.091 -0.154 - 6CAP H81 190 1.675 2.960 -0.142 - 6CAP H82 191 1.607 3.118 -0.173 - 6CAP H83 192 1.546 2.897 -0.391 - 6CAP H84 193 1.586 3.000 -0.526 - 6CAP H85 194 1.487 3.074 -0.400 - 6CAP H86 195 1.776 2.826 -0.364 - 6CAP H87 196 1.849 2.938 -0.478 - 6CAP H88 197 1.896 2.937 -0.308 - 4.35478 4.35478 4.35478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124000.0 - 197 - 1TET C1 1 1.482 2.590 1.018 - 1TET O1 2 1.540 2.628 1.119 - 1TET C2 3 1.403 2.692 0.947 - 1TET C3 4 1.388 2.677 0.809 - 1TET C4 5 1.318 2.770 0.738 - 1TET C5 6 1.260 2.881 0.803 - 1TET C6 7 1.175 2.973 0.722 - 1TET C7 8 1.207 3.025 0.596 - 1TET C8 9 1.125 3.113 0.535 - 1TET C9 10 1.005 3.159 0.596 - 1TET O2 11 0.929 3.246 0.527 - 1TET C10 12 0.946 3.387 0.566 - 1TET C11 13 0.974 3.109 0.723 - 1TET C12 14 1.054 3.017 0.783 - 1TET C13 15 1.342 3.000 0.526 - 1TET C14 16 1.458 3.030 0.597 - 1TET C15 17 1.583 3.007 0.537 - 1TET C16 18 1.591 2.967 0.400 - 1TET C17 19 1.470 2.943 0.328 - 1TET C18 20 1.347 2.958 0.390 - 1TET C19 21 1.469 2.895 0.179 - 1TET N1 22 1.551 2.775 0.172 - 1TET C20 23 1.532 3.008 0.093 - 1TET C21 24 1.282 2.903 0.934 - 1TET C22 25 1.352 2.805 1.008 - 1TET H1 26 1.431 2.592 0.758 - 1TET H2 27 1.306 2.756 0.631 - 1TET H3 28 1.151 3.162 0.441 - 1TET H4 29 1.051 3.405 0.588 - 1TET H5 30 0.899 3.408 0.662 - 1TET H6 31 0.910 3.450 0.484 - 1TET H7 32 0.887 3.156 0.768 - 1TET H8 33 1.020 2.975 0.878 - 1TET H9 34 1.451 3.063 0.699 - 1TET H10 35 1.678 3.030 0.584 - 1TET H11 36 1.688 2.949 0.353 - 1TET H12 37 1.253 2.942 0.340 - 1TET H13 38 1.369 2.874 0.140 - 1TET H14 39 1.612 2.749 0.249 - 1TET H15 40 1.477 3.100 0.113 - 1TET H16 41 1.522 2.987 -0.014 - 1TET H17 42 1.638 3.032 0.107 - 1TET H18 43 1.240 2.991 0.982 - 1TET H19 44 1.357 2.819 1.115 - 2TET C23 45 1.533 2.673 0.081 - 2TET O3 46 1.437 2.666 0.006 - 2TET C24 47 1.622 2.558 0.079 - 2TET C25 48 1.728 2.540 0.169 - 2TET C26 49 1.797 2.414 0.180 - 2TET C27 50 1.782 2.314 0.080 - 2TET C28 51 1.865 2.195 0.090 - 2TET C29 52 2.007 2.201 0.100 - 2TET C30 53 2.077 2.080 0.123 - 2TET C31 54 2.015 1.954 0.117 - 2TET O4 55 2.082 1.836 0.106 - 2TET C32 56 2.206 1.825 0.174 - 2TET C33 57 1.878 1.950 0.104 - 2TET C34 58 1.806 2.073 0.094 - 2TET C35 59 2.093 2.319 0.087 - 2TET C36 60 2.173 2.361 0.194 - 2TET C37 61 2.259 2.472 0.184 - 2TET C38 62 2.262 2.544 0.064 - 2TET C39 63 2.179 2.510 -0.044 - 2TET C40 64 2.096 2.397 -0.030 - 2TET C41 65 2.194 2.594 -0.173 - 2TET N2 66 2.060 2.645 -0.211 - 2TET C42 67 2.242 2.503 -0.286 - 2TET C43 68 1.690 2.342 -0.023 - 2TET C44 69 1.606 2.453 -0.014 - 2TET H20 70 1.747 2.614 0.246 - 2TET H21 71 1.857 2.397 0.267 - 2TET H22 72 2.185 2.085 0.132 - 2TET H23 73 2.194 1.735 0.235 - 2TET H24 74 2.235 1.909 0.237 - 2TET H25 75 2.283 1.798 0.101 - 2TET H26 76 1.832 1.854 0.083 - 2TET H27 77 1.701 2.070 0.068 - 2TET H28 78 2.166 2.305 0.286 - 2TET H29 79 2.312 2.509 0.271 - 2TET H30 80 2.334 2.626 0.064 - 2TET H31 81 2.039 2.367 -0.118 - 2TET H32 82 2.263 2.678 -0.161 - 2TET H33 83 1.987 2.577 -0.230 - 2TET H34 84 2.157 2.449 -0.328 - 2TET H35 85 2.314 2.435 -0.240 - 2TET H36 86 2.288 2.565 -0.364 - 2TET H37 87 1.679 2.275 -0.107 - 2TET H38 88 1.533 2.456 -0.095 - 3TET C45 89 2.026 2.781 -0.201 - 3TET O5 90 2.109 2.870 -0.189 - 3TET C46 91 1.883 2.813 -0.229 - 3TET C47 92 1.850 2.927 -0.303 - 3TET C48 93 1.724 2.943 -0.353 - 3TET C49 94 1.618 2.853 -0.324 - 3TET C50 95 1.480 2.873 -0.372 - 3TET C51 96 1.444 2.926 -0.501 - 3TET C52 97 1.308 2.946 -0.530 - 3TET C53 98 1.195 2.912 -0.447 - 3TET O6 99 1.068 2.936 -0.493 - 3TET C54 100 0.967 2.857 -0.435 - 3TET C55 101 1.235 2.854 -0.328 - 3TET C56 102 1.371 2.840 -0.296 - 3TET C57 103 1.539 2.961 -0.604 - 3TET C58 104 1.640 2.876 -0.647 - 3TET C59 105 1.733 2.913 -0.740 - 3TET C60 106 1.728 3.041 -0.801 - 3TET C61 107 1.615 3.128 -0.768 - 3TET C62 108 1.531 3.087 -0.664 - 3TET C63 109 1.607 3.267 -0.826 - 3TET N3 110 1.536 3.356 -0.735 - 3TET C64 111 1.513 3.255 -0.947 - 3TET C65 112 1.657 2.739 -0.237 - 3TET C66 113 1.788 2.725 -0.194 - 3TET H39 114 1.926 2.999 -0.332 - 3TET H40 115 1.707 3.031 -0.415 - 3TET H41 116 1.284 2.981 -0.631 - 3TET H42 117 0.873 2.877 -0.486 - 3TET H43 118 0.954 2.881 -0.329 - 3TET H44 119 0.999 2.752 -0.445 - 3TET H45 120 1.152 2.829 -0.263 - 3TET H46 121 1.391 2.797 -0.199 - 3TET H47 122 1.647 2.775 -0.607 - 3TET H48 123 1.815 2.849 -0.771 - 3TET H49 124 1.810 3.070 -0.866 - 3TET H50 125 1.445 3.147 -0.633 - 3TET H51 126 1.706 3.292 -0.864 - 3TET H52 127 1.435 3.361 -0.743 - 3TET H53 128 1.416 3.210 -0.925 - 3TET H54 129 1.559 3.195 -1.026 - 3TET H55 130 1.493 3.356 -0.986 - 3TET H56 131 1.578 2.666 -0.221 - 3TET H57 132 1.793 2.637 -0.130 - 4TET C67 133 1.597 3.456 -0.665 - 4TET O7 134 1.718 3.469 -0.669 - 4TET C68 135 1.510 3.554 -0.599 - 4TET C69 136 1.549 3.687 -0.590 - 4TET C70 137 1.481 3.783 -0.518 - 4TET C71 138 1.360 3.748 -0.453 - 4TET C72 139 1.299 3.853 -0.365 - 4TET C73 140 1.161 3.875 -0.356 - 4TET C74 141 1.111 3.979 -0.278 - 4TET C75 142 1.195 4.069 -0.208 - 4TET O8 143 1.132 4.165 -0.131 - 4TET C76 144 1.209 4.281 -0.111 - 4TET C77 145 1.332 4.046 -0.212 - 4TET C78 146 1.380 3.936 -0.286 - 4TET C79 147 1.057 3.807 -0.438 - 4TET C80 148 0.934 3.760 -0.386 - 4TET C81 149 0.838 3.697 -0.474 - 4TET C82 150 0.872 3.679 -0.607 - 4TET C83 151 0.996 3.727 -0.659 - 4TET C84 152 1.086 3.794 -0.575 - 4TET C85 153 1.034 3.693 -0.805 - 4TET N4 154 1.162 3.620 -0.798 - 4TET C86 155 1.044 3.820 -0.896 - 4TET C87 156 1.308 3.613 -0.465 - 4TET C88 157 1.384 3.516 -0.537 - 4TET H58 158 1.646 3.720 -0.627 - 4TET H59 159 1.525 3.881 -0.521 - 4TET H60 160 1.005 4.003 -0.276 - 4TET H61 161 1.215 4.346 -0.198 - 4TET H62 162 1.305 4.266 -0.060 - 4TET H63 163 1.141 4.340 -0.049 - 4TET H64 164 1.409 4.103 -0.160 - 4TET H65 165 1.487 3.913 -0.281 - 4TET H66 166 0.902 3.773 -0.283 - 4TET H67 167 0.748 3.655 -0.431 - 4TET H68 168 0.805 3.627 -0.675 - 4TET H69 169 1.184 3.829 -0.603 - 4TET H70 170 0.957 3.630 -0.851 - 4TET H71 171 1.248 3.672 -0.784 - 4TET H72 172 1.081 3.786 -0.993 - 4TET H73 173 1.112 3.893 -0.852 - 4TET H74 174 0.946 3.866 -0.910 - 4TET H75 175 1.218 3.585 -0.410 - 4TET H76 176 1.353 3.413 -0.545 - 5CAP C89 177 1.535 2.367 1.065 - 5CAP O9 178 1.479 2.461 0.978 - 5CAP H77 179 1.521 2.267 1.022 - 5CAP H78 180 1.488 2.364 1.164 - 5CAP H79 181 1.642 2.380 1.071 - 6CAP C90 182 0.881 3.251 -0.762 - 6CAP C91 183 1.030 3.287 -0.737 - 6CAP C92 184 1.123 3.173 -0.782 - 6CAP C93 185 1.050 3.308 -0.586 - 6CAP O10 186 1.049 3.414 -0.807 - 6CAP C94 187 1.162 3.487 -0.798 - 6CAP O11 188 1.275 3.432 -0.786 - 6CAP H80 189 0.830 3.347 -0.758 - 6CAP H81 190 0.840 3.178 -0.691 - 6CAP H82 191 0.864 3.198 -0.856 - 6CAP H83 192 1.226 3.189 -0.748 - 6CAP H84 193 1.129 3.165 -0.891 - 6CAP H85 194 1.097 3.075 -0.742 - 6CAP H86 195 1.003 3.224 -0.536 - 6CAP H87 196 1.155 3.314 -0.556 - 6CAP H88 197 0.995 3.394 -0.547 - 4.33358 4.33358 4.33358 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126000.0 - 197 - 1TET C1 1 1.060 3.418 0.271 - 1TET O1 2 1.144 3.455 0.348 - 1TET C2 3 1.002 3.278 0.290 - 1TET C3 4 0.934 3.204 0.188 - 1TET C4 5 0.887 3.079 0.212 - 1TET C5 6 0.905 3.014 0.336 - 1TET C6 7 0.856 2.879 0.356 - 1TET C7 8 0.938 2.774 0.400 - 1TET C8 9 0.879 2.651 0.421 - 1TET C9 10 0.743 2.640 0.411 - 1TET O2 11 0.697 2.510 0.430 - 1TET C10 12 0.591 2.489 0.528 - 1TET C11 13 0.656 2.744 0.372 - 1TET C12 14 0.716 2.864 0.334 - 1TET C13 15 1.084 2.781 0.407 - 1TET C14 16 1.158 2.711 0.506 - 1TET C15 17 1.298 2.737 0.527 - 1TET C16 18 1.375 2.818 0.441 - 1TET C17 19 1.300 2.883 0.336 - 1TET C18 20 1.161 2.855 0.320 - 1TET C19 21 1.365 2.975 0.237 - 1TET N1 22 1.493 2.920 0.196 - 1TET C20 23 1.400 3.111 0.294 - 1TET C21 24 0.975 3.078 0.437 - 1TET C22 25 1.024 3.210 0.413 - 1TET H1 26 0.935 3.243 0.087 - 1TET H2 27 0.828 3.039 0.130 - 1TET H3 28 0.927 2.561 0.457 - 1TET H4 29 0.606 2.549 0.618 - 1TET H5 30 0.576 2.385 0.555 - 1TET H6 31 0.497 2.517 0.480 - 1TET H7 32 0.549 2.727 0.361 - 1TET H8 33 0.655 2.944 0.292 - 1TET H9 34 1.110 2.650 0.581 - 1TET H10 35 1.342 2.685 0.612 - 1TET H11 36 1.479 2.843 0.461 - 1TET H12 37 1.109 2.901 0.238 - 1TET H13 38 1.304 2.990 0.148 - 1TET H14 39 1.575 2.929 0.257 - 1TET H15 40 1.446 3.175 0.219 - 1TET H16 41 1.465 3.094 0.381 - 1TET H17 42 1.308 3.164 0.319 - 1TET H18 43 0.995 3.023 0.529 - 1TET H19 44 1.083 3.260 0.488 - 2TET C23 45 1.519 2.857 0.078 - 2TET O3 46 1.429 2.842 -0.008 - 2TET C24 47 1.657 2.816 0.053 - 2TET C25 48 1.680 2.704 -0.032 - 2TET C26 49 1.811 2.671 -0.071 - 2TET C27 50 1.927 2.740 -0.014 - 2TET C28 51 2.061 2.686 -0.027 - 2TET C29 52 2.173 2.768 -0.068 - 2TET C30 53 2.296 2.705 -0.080 - 2TET C31 54 2.318 2.570 -0.042 - 2TET O4 55 2.441 2.517 -0.039 - 2TET C32 56 2.460 2.380 -0.040 - 2TET C33 57 2.211 2.503 0.012 - 2TET C34 58 2.079 2.551 0.001 - 2TET C35 59 2.153 2.908 -0.108 - 2TET C36 60 2.232 3.003 -0.046 - 2TET C37 61 2.216 3.140 -0.074 - 2TET C38 62 2.128 3.178 -0.170 - 2TET C39 63 2.045 3.084 -0.236 - 2TET C40 64 2.058 2.947 -0.200 - 2TET C41 65 1.942 3.138 -0.331 - 2TET N2 66 1.826 3.044 -0.343 - 2TET C42 67 2.017 3.163 -0.459 - 2TET C43 68 1.896 2.837 0.084 - 2TET C44 69 1.764 2.878 0.111 - 2TET H20 70 1.592 2.649 -0.068 - 2TET H21 71 1.821 2.591 -0.143 - 2TET H22 72 2.382 2.761 -0.115 - 2TET H23 73 2.408 2.328 -0.121 - 2TET H24 74 2.425 2.336 0.053 - 2TET H25 75 2.569 2.370 -0.048 - 2TET H26 76 2.223 2.406 0.058 - 2TET H27 77 1.997 2.501 0.050 - 2TET H28 78 2.302 2.971 0.030 - 2TET H29 79 2.262 3.218 -0.015 - 2TET H30 80 2.124 3.285 -0.193 - 2TET H31 81 1.994 2.866 -0.234 - 2TET H32 82 1.906 3.235 -0.294 - 2TET H33 83 1.827 2.971 -0.271 - 2TET H34 84 1.944 3.204 -0.529 - 2TET H35 85 2.056 3.068 -0.494 - 2TET H36 86 2.096 3.237 -0.445 - 2TET H37 87 1.986 2.879 0.129 - 2TET H38 88 1.759 2.964 0.178 - 3TET C45 89 1.717 3.072 -0.425 - 3TET O5 90 1.713 3.177 -0.489 - 3TET C46 91 1.597 2.981 -0.439 - 3TET C47 92 1.583 2.873 -0.347 - 3TET C48 93 1.478 2.780 -0.366 - 3TET C49 94 1.400 2.777 -0.485 - 3TET C50 95 1.314 2.664 -0.524 - 3TET C51 96 1.173 2.676 -0.533 - 3TET C52 97 1.096 2.560 -0.579 - 3TET C53 98 1.157 2.440 -0.620 - 3TET O6 99 1.092 2.335 -0.678 - 3TET C54 100 1.153 2.204 -0.685 - 3TET C55 101 1.295 2.432 -0.593 - 3TET C56 102 1.372 2.538 -0.548 - 3TET C57 103 1.090 2.792 -0.486 - 3TET C58 104 0.983 2.842 -0.564 - 3TET C59 105 0.900 2.951 -0.534 - 3TET C60 106 0.920 3.010 -0.407 - 3TET C61 107 1.027 2.960 -0.322 - 3TET C62 108 1.114 2.857 -0.364 - 3TET C63 109 1.042 3.017 -0.192 - 3TET N3 110 1.173 3.080 -0.190 - 3TET C64 111 1.035 2.911 -0.083 - 3TET C65 112 1.422 2.881 -0.577 - 3TET C66 113 1.516 2.981 -0.557 - 3TET H39 114 1.651 2.858 -0.263 - 3TET H40 115 1.466 2.699 -0.297 - 3TET H41 116 0.988 2.567 -0.578 - 3TET H42 117 1.236 2.202 -0.755 - 3TET H43 118 1.085 2.120 -0.708 - 3TET H44 119 1.196 2.174 -0.589 - 3TET H45 120 1.343 2.339 -0.620 - 3TET H46 121 1.479 2.520 -0.542 - 3TET H47 122 0.973 2.797 -0.662 - 3TET H48 123 0.831 2.995 -0.606 - 3TET H49 124 0.853 3.089 -0.374 - 3TET H50 125 1.186 2.819 -0.292 - 3TET H51 126 0.962 3.088 -0.171 - 3TET H52 127 1.247 3.027 -0.237 - 3TET H53 128 0.945 2.849 -0.084 - 3TET H54 129 1.029 2.958 0.015 - 3TET H55 130 1.124 2.847 -0.084 - 3TET H56 131 1.365 2.886 -0.669 - 3TET H57 132 1.538 3.058 -0.628 - 4TET C67 133 1.201 3.197 -0.133 - 4TET O7 134 1.112 3.263 -0.082 - 4TET C68 135 1.341 3.248 -0.114 - 4TET C69 136 1.453 3.160 -0.127 - 4TET C70 137 1.580 3.200 -0.095 - 4TET C71 138 1.614 3.331 -0.057 - 4TET C72 139 1.746 3.369 -0.014 - 4TET C73 140 1.830 3.465 -0.074 - 4TET C74 141 1.967 3.472 -0.037 - 4TET C75 142 2.020 3.395 0.066 - 4TET O8 143 2.150 3.413 0.112 - 4TET C76 144 2.185 3.362 0.239 - 4TET C77 145 1.934 3.310 0.125 - 4TET C78 146 1.803 3.288 0.082 - 4TET C79 147 1.790 3.553 -0.179 - 4TET C80 148 1.802 3.693 -0.161 - 4TET C81 149 1.775 3.784 -0.264 - 4TET C82 150 1.724 3.733 -0.379 - 4TET C83 151 1.696 3.597 -0.401 - 4TET C84 152 1.740 3.508 -0.302 - 4TET C85 153 1.637 3.542 -0.531 - 4TET N4 154 1.546 3.430 -0.509 - 4TET C86 155 1.754 3.504 -0.624 - 4TET C87 156 1.508 3.424 -0.050 - 4TET C88 157 1.378 3.384 -0.071 - 4TET H58 158 1.434 3.059 -0.164 - 4TET H59 159 1.653 3.120 -0.108 - 4TET H60 160 2.026 3.553 -0.080 - 4TET H61 161 2.111 3.393 0.314 - 4TET H62 162 2.283 3.405 0.266 - 4TET H63 163 2.200 3.253 0.239 - 4TET H64 164 1.965 3.248 0.209 - 4TET H65 165 1.749 3.203 0.121 - 4TET H66 166 1.826 3.730 -0.062 - 4TET H67 167 1.792 3.890 -0.248 - 4TET H68 168 1.712 3.812 -0.451 - 4TET H69 169 1.726 3.402 -0.320 - 4TET H70 170 1.583 3.624 -0.578 - 4TET H71 171 1.591 3.339 -0.514 - 4TET H72 172 1.814 3.421 -0.588 - 4TET H73 173 1.813 3.595 -0.631 - 4TET H74 174 1.723 3.464 -0.722 - 4TET H75 175 1.532 3.523 -0.014 - 4TET H76 176 1.296 3.454 -0.060 - 5CAP C89 177 1.091 3.602 0.122 - 5CAP O9 178 1.023 3.481 0.157 - 5CAP H77 179 1.096 3.609 0.014 - 5CAP H78 180 1.196 3.603 0.153 - 5CAP H79 181 1.039 3.690 0.161 - 6CAP C90 182 1.205 3.127 -0.606 - 6CAP C91 183 1.216 3.281 -0.585 - 6CAP C92 184 1.123 3.319 -0.470 - 6CAP C93 185 1.173 3.345 -0.711 - 6CAP O10 186 1.357 3.307 -0.549 - 6CAP C94 187 1.408 3.436 -0.537 - 6CAP O11 188 1.348 3.543 -0.552 - 6CAP H80 189 1.099 3.107 -0.625 - 6CAP H81 190 1.244 3.072 -0.520 - 6CAP H82 191 1.265 3.097 -0.692 - 6CAP H83 192 1.106 3.426 -0.461 - 6CAP H84 193 1.160 3.281 -0.374 - 6CAP H85 194 1.022 3.275 -0.473 - 6CAP H86 195 1.239 3.327 -0.796 - 6CAP H87 196 1.076 3.301 -0.739 - 6CAP H88 197 1.166 3.454 -0.704 - 4.33795 4.33795 4.33795 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128000.0 - 197 - 1TET C1 1 0.963 2.566 1.055 - 1TET O1 2 0.870 2.499 1.007 - 1TET C2 3 1.043 2.655 0.961 - 1TET C3 4 1.146 2.743 1.011 - 1TET C4 5 1.219 2.830 0.926 - 1TET C5 6 1.184 2.841 0.793 - 1TET C6 7 1.241 2.951 0.709 - 1TET C7 8 1.285 2.936 0.571 - 1TET C8 9 1.335 3.053 0.500 - 1TET C9 10 1.347 3.175 0.559 - 1TET O2 11 1.371 3.290 0.488 - 1TET C10 12 1.328 3.294 0.350 - 1TET C11 13 1.300 3.196 0.692 - 1TET C12 14 1.248 3.084 0.762 - 1TET C13 15 1.284 2.807 0.499 - 1TET C14 16 1.232 2.803 0.368 - 1TET C15 17 1.227 2.680 0.306 - 1TET C16 18 1.270 2.563 0.375 - 1TET C17 19 1.316 2.562 0.508 - 1TET C18 20 1.331 2.689 0.560 - 1TET C19 21 1.371 2.442 0.574 - 1TET N1 22 1.467 2.397 0.474 - 1TET C20 23 1.267 2.331 0.605 - 1TET C21 24 1.087 2.755 0.745 - 1TET C22 25 1.016 2.656 0.822 - 1TET H1 26 1.165 2.744 1.118 - 1TET H2 27 1.290 2.900 0.967 - 1TET H3 28 1.373 3.038 0.399 - 1TET H4 29 1.300 3.398 0.330 - 1TET H5 30 1.240 3.233 0.330 - 1TET H6 31 1.404 3.262 0.278 - 1TET H7 32 1.306 3.295 0.732 - 1TET H8 33 1.211 3.109 0.860 - 1TET H9 34 1.186 2.885 0.314 - 1TET H10 35 1.185 2.675 0.206 - 1TET H11 36 1.265 2.472 0.313 - 1TET H12 37 1.380 2.695 0.656 - 1TET H13 38 1.421 2.468 0.668 - 1TET H14 39 1.463 2.430 0.378 - 1TET H15 40 1.206 2.355 0.693 - 1TET H16 41 1.320 2.238 0.630 - 1TET H17 42 1.205 2.311 0.517 - 1TET H18 43 1.067 2.766 0.639 - 1TET H19 44 0.944 2.596 0.768 - 2TET C23 45 1.580 2.320 0.503 - 2TET O3 46 1.590 2.277 0.613 - 2TET C24 47 1.686 2.286 0.401 - 2TET C25 48 1.686 2.341 0.275 - 2TET C26 49 1.799 2.325 0.189 - 2TET C27 50 1.913 2.253 0.232 - 2TET C28 51 2.028 2.238 0.146 - 2TET C29 52 2.099 2.346 0.093 - 2TET C30 53 2.202 2.330 0.002 - 2TET C31 54 2.250 2.202 -0.034 - 2TET O4 55 2.359 2.196 -0.116 - 2TET C32 56 2.405 2.062 -0.157 - 2TET C33 57 2.183 2.092 0.019 - 2TET C34 58 2.074 2.104 0.106 - 2TET C35 59 2.072 2.486 0.138 - 2TET C36 60 2.064 2.522 0.278 - 2TET C37 61 2.042 2.654 0.318 - 2TET C38 62 2.021 2.753 0.221 - 2TET C39 63 2.032 2.723 0.085 - 2TET C40 64 2.050 2.593 0.054 - 2TET C41 65 2.027 2.842 -0.014 - 2TET N2 66 1.894 2.844 -0.082 - 2TET C42 67 2.131 2.851 -0.117 - 2TET C43 68 1.902 2.184 0.352 - 2TET C44 69 1.789 2.202 0.438 - 2TET H20 70 1.603 2.396 0.231 - 2TET H21 71 1.793 2.371 0.091 - 2TET H22 72 2.261 2.415 -0.033 - 2TET H23 73 2.490 2.084 -0.222 - 2TET H24 74 2.332 2.004 -0.214 - 2TET H25 75 2.437 2.000 -0.074 - 2TET H26 76 2.221 1.992 0.003 - 2TET H27 77 2.025 2.015 0.147 - 2TET H28 78 2.082 2.445 0.353 - 2TET H29 79 2.042 2.695 0.419 - 2TET H30 80 1.987 2.852 0.251 - 2TET H31 81 2.056 2.575 -0.053 - 2TET H32 82 2.031 2.930 0.051 - 2TET H33 83 1.867 2.753 -0.117 - 2TET H34 84 2.119 2.944 -0.173 - 2TET H35 85 2.127 2.767 -0.188 - 2TET H36 86 2.232 2.841 -0.078 - 2TET H37 87 1.986 2.127 0.391 - 2TET H38 88 1.786 2.161 0.537 - 3TET C45 89 1.827 2.948 -0.143 - 3TET O5 90 1.872 3.058 -0.131 - 3TET C46 91 1.713 2.929 -0.233 - 3TET C47 92 1.637 2.809 -0.231 - 3TET C48 93 1.531 2.796 -0.323 - 3TET C49 94 1.492 2.897 -0.407 - 3TET C50 95 1.376 2.882 -0.495 - 3TET C51 96 1.369 2.907 -0.635 - 3TET C52 97 1.255 2.883 -0.702 - 3TET C53 98 1.135 2.842 -0.638 - 3TET O6 99 1.018 2.825 -0.713 - 3TET C54 100 1.008 2.891 -0.843 - 3TET C55 101 1.136 2.829 -0.498 - 3TET C56 102 1.255 2.838 -0.432 - 3TET C57 103 1.490 2.950 -0.708 - 3TET C58 104 1.612 2.887 -0.701 - 3TET C59 105 1.721 2.943 -0.761 - 3TET C60 106 1.710 3.061 -0.831 - 3TET C61 107 1.586 3.128 -0.843 - 3TET C62 108 1.479 3.069 -0.780 - 3TET C63 109 1.581 3.250 -0.928 - 3TET N3 110 1.566 3.354 -0.827 - 3TET C64 111 1.462 3.239 -1.028 - 3TET C65 112 1.557 3.019 -0.399 - 3TET C66 113 1.665 3.034 -0.317 - 3TET H39 114 1.654 2.730 -0.159 - 3TET H40 115 1.466 2.711 -0.309 - 3TET H41 116 1.271 2.892 -0.808 - 3TET H42 117 1.075 2.832 -0.906 - 3TET H43 118 1.041 2.994 -0.836 - 3TET H44 119 0.905 2.877 -0.878 - 3TET H45 120 1.043 2.808 -0.446 - 3TET H46 121 1.243 2.822 -0.325 - 3TET H47 122 1.612 2.797 -0.640 - 3TET H48 123 1.814 2.886 -0.751 - 3TET H49 124 1.804 3.102 -0.869 - 3TET H50 125 1.387 3.127 -0.772 - 3TET H51 126 1.675 3.270 -0.979 - 3TET H52 127 1.482 3.359 -0.770 - 3TET H53 128 1.366 3.220 -0.980 - 3TET H54 129 1.473 3.164 -1.106 - 3TET H55 130 1.451 3.333 -1.084 - 3TET H56 131 1.530 3.100 -0.465 - 3TET H57 132 1.723 3.125 -0.305 - 4TET C67 133 1.645 3.467 -0.825 - 4TET O7 134 1.740 3.479 -0.900 - 4TET C68 135 1.597 3.582 -0.745 - 4TET C69 136 1.540 3.572 -0.620 - 4TET C70 137 1.499 3.690 -0.555 - 4TET C71 138 1.502 3.814 -0.612 - 4TET C72 139 1.466 3.937 -0.539 - 4TET C73 140 1.338 3.954 -0.475 - 4TET C74 141 1.312 4.075 -0.410 - 4TET C75 142 1.396 4.184 -0.413 - 4TET O8 143 1.358 4.298 -0.348 - 4TET C76 144 1.450 4.410 -0.351 - 4TET C77 145 1.527 4.163 -0.472 - 4TET C78 146 1.555 4.047 -0.537 - 4TET C79 147 1.232 3.861 -0.498 - 4TET C80 148 1.156 3.821 -0.389 - 4TET C81 149 1.049 3.735 -0.406 - 4TET C82 150 1.015 3.689 -0.532 - 4TET C83 151 1.093 3.716 -0.643 - 4TET C84 152 1.201 3.799 -0.622 - 4TET C85 153 1.062 3.645 -0.774 - 4TET N4 154 1.167 3.547 -0.809 - 4TET C86 155 1.056 3.754 -0.884 - 4TET C87 156 1.562 3.826 -0.738 - 4TET C88 157 1.610 3.712 -0.801 - 4TET H58 158 1.525 3.478 -0.566 - 4TET H59 159 1.448 3.684 -0.460 - 4TET H60 160 1.212 4.089 -0.368 - 4TET H61 161 1.553 4.386 -0.321 - 4TET H62 162 1.421 4.485 -0.278 - 4TET H63 163 1.445 4.454 -0.451 - 4TET H64 164 1.604 4.240 -0.475 - 4TET H65 165 1.651 4.029 -0.586 - 4TET H66 166 1.181 3.854 -0.289 - 4TET H67 167 0.993 3.691 -0.324 - 4TET H68 168 0.928 3.624 -0.532 - 4TET H69 169 1.263 3.812 -0.710 - 4TET H70 170 0.966 3.594 -0.776 - 4TET H71 171 1.256 3.583 -0.842 - 4TET H72 172 1.156 3.795 -0.899 - 4TET H73 173 0.989 3.837 -0.864 - 4TET H74 174 1.023 3.710 -0.980 - 4TET H75 175 1.579 3.922 -0.786 - 4TET H76 176 1.660 3.717 -0.897 - 5CAP C89 177 0.943 2.451 1.263 - 5CAP O9 178 1.009 2.561 1.182 - 5CAP H77 179 0.834 2.463 1.267 - 5CAP H78 180 0.989 2.459 1.361 - 5CAP H79 181 0.966 2.353 1.218 - 6CAP C90 182 1.005 3.345 -0.429 - 6CAP C91 183 1.120 3.329 -0.521 - 6CAP C92 184 1.151 3.180 -0.537 - 6CAP C93 185 1.233 3.399 -0.438 - 6CAP O10 186 1.087 3.403 -0.641 - 6CAP C94 187 1.184 3.434 -0.734 - 6CAP O11 188 1.292 3.382 -0.740 - 6CAP H80 189 0.908 3.333 -0.480 - 6CAP H81 190 0.991 3.441 -0.378 - 6CAP H82 191 1.016 3.271 -0.350 - 6CAP H83 192 1.133 3.126 -0.443 - 6CAP H84 193 1.257 3.165 -0.560 - 6CAP H85 194 1.090 3.124 -0.607 - 6CAP H86 195 1.217 3.507 -0.441 - 6CAP H87 196 1.241 3.361 -0.335 - 6CAP H88 197 1.329 3.374 -0.484 - 4.35570 4.35570 4.35570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160000.0 - 197 - 1TET C1 1 1.373 1.883 0.572 - 1TET O1 2 1.391 1.922 0.452 - 1TET C2 3 1.399 1.983 0.680 - 1TET C3 4 1.378 2.123 0.658 - 1TET C4 5 1.395 2.228 0.758 - 1TET C5 6 1.439 2.189 0.882 - 1TET C6 7 1.450 2.282 0.993 - 1TET C7 8 1.349 2.374 1.019 - 1TET C8 9 1.370 2.462 1.127 - 1TET C9 10 1.478 2.454 1.212 - 1TET O2 11 1.469 2.532 1.331 - 1TET C10 12 1.573 2.517 1.432 - 1TET C11 13 1.571 2.350 1.189 - 1TET C12 14 1.563 2.270 1.075 - 1TET C13 15 1.222 2.385 0.944 - 1TET C14 16 1.131 2.282 0.921 - 1TET C15 17 1.022 2.316 0.842 - 1TET C16 18 1.000 2.439 0.789 - 1TET C17 19 1.089 2.546 0.812 - 1TET C18 20 1.203 2.512 0.887 - 1TET C19 21 1.064 2.680 0.748 - 1TET N1 22 1.175 2.706 0.646 - 1TET C20 23 1.064 2.790 0.856 - 1TET C21 24 1.452 2.049 0.914 - 1TET C22 25 1.429 1.952 0.814 - 1TET H1 26 1.350 2.163 0.561 - 1TET H2 27 1.380 2.332 0.735 - 1TET H3 28 1.283 2.526 1.142 - 1TET H4 29 1.558 2.419 1.477 - 1TET H5 30 1.562 2.600 1.502 - 1TET H6 31 1.676 2.524 1.394 - 1TET H7 32 1.653 2.331 1.257 - 1TET H8 33 1.646 2.208 1.047 - 1TET H9 34 1.145 2.188 0.972 - 1TET H10 35 0.959 2.229 0.819 - 1TET H11 36 0.904 2.446 0.741 - 1TET H12 37 1.278 2.590 0.900 - 1TET H13 38 0.971 2.682 0.691 - 1TET H14 39 1.250 2.639 0.637 - 1TET H15 40 1.162 2.817 0.897 - 1TET H16 41 0.995 2.776 0.940 - 1TET H17 42 1.036 2.880 0.801 - 1TET H18 43 1.474 2.022 1.017 - 1TET H19 44 1.449 1.847 0.837 - 2TET C23 45 1.165 2.796 0.544 - 2TET O3 46 1.068 2.873 0.539 - 2TET C24 47 1.267 2.811 0.439 - 2TET C25 48 1.243 2.880 0.321 - 2TET C26 49 1.342 2.903 0.227 - 2TET C27 50 1.471 2.847 0.246 - 2TET C28 51 1.576 2.856 0.144 - 2TET C29 52 1.618 2.983 0.094 - 2TET C30 53 1.701 2.984 -0.021 - 2TET C31 54 1.760 2.859 -0.071 - 2TET O4 55 1.864 2.845 -0.167 - 2TET C32 56 1.898 2.959 -0.238 - 2TET C33 57 1.718 2.743 -0.013 - 2TET C34 58 1.623 2.738 0.092 - 2TET C35 59 1.577 3.115 0.150 - 2TET C36 60 1.570 3.151 0.288 - 2TET C37 61 1.533 3.277 0.330 - 2TET C38 62 1.503 3.375 0.234 - 2TET C39 63 1.499 3.344 0.092 - 2TET C40 64 1.546 3.216 0.057 - 2TET C41 65 1.458 3.446 -0.010 - 2TET N2 66 1.413 3.389 -0.137 - 2TET C42 67 1.577 3.549 -0.031 - 2TET C43 68 1.498 2.775 0.360 - 2TET C44 69 1.401 2.758 0.460 - 2TET H20 70 1.146 2.926 0.301 - 2TET H21 71 1.326 2.953 0.131 - 2TET H22 72 1.731 3.078 -0.065 - 2TET H23 73 1.954 3.029 -0.176 - 2TET H24 74 1.806 3.006 -0.274 - 2TET H25 75 1.957 2.929 -0.326 - 2TET H26 76 1.749 2.652 -0.066 - 2TET H27 77 1.585 2.642 0.126 - 2TET H28 78 1.590 3.073 0.361 - 2TET H29 79 1.527 3.302 0.435 - 2TET H30 80 1.473 3.477 0.258 - 2TET H31 81 1.552 3.178 -0.045 - 2TET H32 82 1.376 3.505 0.033 - 2TET H33 83 1.450 3.298 -0.164 - 2TET H34 84 1.658 3.521 0.037 - 2TET H35 85 1.545 3.650 -0.005 - 2TET H36 86 1.611 3.550 -0.136 - 2TET H37 87 1.596 2.730 0.375 - 2TET H38 88 1.421 2.697 0.547 - 3TET C45 89 1.352 3.449 -0.241 - 3TET O5 90 1.342 3.571 -0.230 - 3TET C46 91 1.291 3.379 -0.356 - 3TET C47 92 1.269 3.445 -0.481 - 3TET C48 93 1.221 3.369 -0.589 - 3TET C49 94 1.190 3.228 -0.577 - 3TET C50 95 1.117 3.153 -0.688 - 3TET C51 96 1.144 3.015 -0.711 - 3TET C52 97 1.039 2.953 -0.789 - 3TET C53 98 0.925 3.015 -0.830 - 3TET O6 99 0.828 2.940 -0.893 - 3TET C54 100 0.710 3.004 -0.945 - 3TET C55 101 0.920 3.155 -0.817 - 3TET C56 102 1.013 3.224 -0.748 - 3TET C57 103 1.256 2.929 -0.656 - 3TET C58 104 1.237 2.795 -0.614 - 3TET C59 105 1.344 2.722 -0.565 - 3TET C60 106 1.466 2.779 -0.534 - 3TET C61 107 1.490 2.910 -0.573 - 3TET C62 108 1.388 2.982 -0.639 - 3TET C63 109 1.622 2.962 -0.545 - 3TET N3 110 1.629 3.106 -0.558 - 3TET C64 111 1.729 2.896 -0.643 - 3TET C65 112 1.197 3.177 -0.448 - 3TET C66 113 1.255 3.245 -0.341 - 3TET H39 114 1.286 3.551 -0.497 - 3TET H40 115 1.200 3.407 -0.689 - 3TET H41 116 1.049 2.846 -0.809 - 3TET H42 117 0.639 3.020 -0.864 - 3TET H43 118 0.657 2.939 -1.016 - 3TET H44 119 0.731 3.098 -0.998 - 3TET H45 120 0.840 3.214 -0.860 - 3TET H46 121 0.998 3.331 -0.734 - 3TET H47 122 1.143 2.743 -0.623 - 3TET H48 123 1.326 2.616 -0.557 - 3TET H49 124 1.545 2.722 -0.487 - 3TET H50 125 1.410 3.082 -0.673 - 3TET H51 126 1.661 2.937 -0.446 - 3TET H52 127 1.688 3.132 -0.637 - 3TET H53 128 1.830 2.919 -0.607 - 3TET H54 129 1.716 2.950 -0.738 - 3TET H55 130 1.723 2.787 -0.654 - 3TET H56 131 1.158 3.078 -0.425 - 3TET H57 132 1.270 3.193 -0.247 - 4TET C67 133 1.618 3.207 -0.461 - 4TET O7 134 1.614 3.170 -0.347 - 4TET C68 135 1.623 3.346 -0.492 - 4TET C69 136 1.676 3.435 -0.394 - 4TET C70 137 1.667 3.579 -0.407 - 4TET C71 138 1.601 3.628 -0.525 - 4TET C72 139 1.574 3.775 -0.533 - 4TET C73 140 1.582 3.859 -0.645 - 4TET C74 141 1.558 3.994 -0.624 - 4TET C75 142 1.528 4.048 -0.499 - 4TET O8 143 1.512 4.190 -0.487 - 4TET C76 144 1.537 4.243 -0.360 - 4TET C77 145 1.512 3.962 -0.391 - 4TET C78 146 1.534 3.824 -0.409 - 4TET C79 147 1.619 3.809 -0.781 - 4TET C80 148 1.546 3.855 -0.895 - 4TET C81 149 1.566 3.791 -1.017 - 4TET C82 150 1.658 3.686 -1.032 - 4TET C83 151 1.739 3.644 -0.925 - 4TET C84 152 1.719 3.710 -0.800 - 4TET C85 153 1.839 3.530 -0.942 - 4TET N4 154 1.820 3.420 -0.843 - 4TET C86 155 1.977 3.595 -0.921 - 4TET C87 156 1.549 3.544 -0.619 - 4TET C88 157 1.566 3.403 -0.608 - 4TET H58 158 1.722 3.386 -0.308 - 4TET H59 159 1.709 3.645 -0.332 - 4TET H60 160 1.560 4.065 -0.706 - 4TET H61 161 1.462 4.217 -0.285 - 4TET H62 162 1.536 4.353 -0.362 - 4TET H63 163 1.636 4.220 -0.320 - 4TET H64 164 1.477 3.994 -0.294 - 4TET H65 165 1.517 3.765 -0.320 - 4TET H66 166 1.464 3.924 -0.877 - 4TET H67 167 1.506 3.829 -1.099 - 4TET H68 168 1.666 3.642 -1.131 - 4TET H69 169 1.779 3.671 -0.719 - 4TET H70 170 1.836 3.501 -1.047 - 4TET H71 171 1.746 3.434 -0.774 - 4TET H72 172 2.051 3.526 -0.963 - 4TET H73 173 1.997 3.621 -0.817 - 4TET H74 174 1.987 3.689 -0.976 - 4TET H75 175 1.498 3.596 -0.699 - 4TET H76 176 1.527 3.341 -0.687 - 5CAP C89 177 1.325 1.660 0.504 - 5CAP O9 178 1.332 1.761 0.607 - 5CAP H77 179 1.414 1.598 0.505 - 5CAP H78 180 1.298 1.702 0.407 - 5CAP H79 181 1.242 1.592 0.524 - 6CAP C90 182 1.995 3.125 -1.150 - 6CAP C91 183 1.912 3.120 -1.025 - 6CAP C92 184 1.985 3.029 -0.928 - 6CAP C93 185 1.775 3.065 -1.061 - 6CAP O10 186 1.900 3.256 -0.992 - 6CAP C94 187 1.843 3.289 -0.872 - 6CAP O11 188 1.796 3.217 -0.786 - 6CAP H80 189 1.997 3.026 -1.197 - 6CAP H81 190 2.098 3.158 -1.133 - 6CAP H82 191 1.954 3.195 -1.223 - 6CAP H83 192 2.014 2.930 -0.966 - 6CAP H84 193 1.923 3.003 -0.842 - 6CAP H85 194 2.074 3.081 -0.895 - 6CAP H86 195 1.703 3.073 -0.979 - 6CAP H87 196 1.730 3.115 -1.147 - 6CAP H88 197 1.791 2.960 -1.086 - 4.33669 4.33669 4.33669 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164000.0 - 197 - 1TET C1 1 1.210 3.120 -0.428 - 1TET O1 2 1.318 3.073 -0.437 - 1TET C2 3 1.151 3.144 -0.294 - 1TET C3 4 1.022 3.185 -0.269 - 1TET C4 5 0.972 3.192 -0.136 - 1TET C5 6 1.043 3.146 -0.028 - 1TET C6 7 0.992 3.143 0.113 - 1TET C7 8 1.007 3.031 0.196 - 1TET C8 9 0.941 3.042 0.327 - 1TET C9 10 0.872 3.152 0.366 - 1TET O2 11 0.831 3.162 0.496 - 1TET C10 12 0.813 3.302 0.547 - 1TET C11 13 0.850 3.259 0.275 - 1TET C12 14 0.915 3.256 0.153 - 1TET C13 15 1.077 2.910 0.162 - 1TET C14 16 1.031 2.825 0.061 - 1TET C15 17 1.097 2.702 0.027 - 1TET C16 18 1.194 2.661 0.115 - 1TET C17 19 1.245 2.738 0.221 - 1TET C18 20 1.188 2.864 0.237 - 1TET C19 21 1.348 2.689 0.316 - 1TET N1 22 1.474 2.668 0.243 - 1TET C20 23 1.312 2.555 0.388 - 1TET C21 24 1.176 3.109 -0.055 - 1TET C22 25 1.227 3.111 -0.181 - 1TET H1 26 0.963 3.220 -0.354 - 1TET H2 27 0.871 3.233 -0.129 - 1TET H3 28 0.939 2.957 0.394 - 1TET H4 29 0.808 3.296 0.657 - 1TET H5 30 0.718 3.341 0.512 - 1TET H6 31 0.902 3.359 0.518 - 1TET H7 32 0.803 3.353 0.303 - 1TET H8 33 0.897 3.340 0.087 - 1TET H9 34 0.944 2.848 -0.001 - 1TET H10 35 1.053 2.636 -0.046 - 1TET H11 36 1.230 2.560 0.098 - 1TET H12 37 1.226 2.923 0.319 - 1TET H13 38 1.365 2.758 0.398 - 1TET H14 39 1.468 2.619 0.154 - 1TET H15 40 1.236 2.573 0.464 - 1TET H16 41 1.397 2.504 0.434 - 1TET H17 42 1.274 2.478 0.319 - 1TET H18 43 1.242 3.083 0.026 - 1TET H19 44 1.326 3.068 -0.196 - 2TET C23 45 1.597 2.684 0.308 - 2TET O3 46 1.605 2.733 0.418 - 2TET C24 47 1.717 2.616 0.250 - 2TET C25 48 1.712 2.574 0.114 - 2TET C26 49 1.825 2.526 0.047 - 2TET C27 50 1.950 2.528 0.107 - 2TET C28 51 2.067 2.491 0.029 - 2TET C29 52 2.186 2.578 0.037 - 2TET C30 53 2.301 2.528 -0.013 - 2TET C31 54 2.313 2.398 -0.057 - 2TET O4 55 2.441 2.354 -0.090 - 2TET C32 56 2.469 2.213 -0.066 - 2TET C33 57 2.203 2.316 -0.072 - 2TET C34 58 2.081 2.362 -0.023 - 2TET C35 59 2.178 2.716 0.089 - 2TET C36 60 2.259 2.762 0.195 - 2TET C37 61 2.248 2.896 0.237 - 2TET C38 62 2.155 2.981 0.173 - 2TET C39 63 2.069 2.933 0.079 - 2TET C40 64 2.079 2.799 0.036 - 2TET C41 65 1.981 3.031 0.005 - 2TET N2 66 1.875 2.976 -0.081 - 2TET C42 67 2.066 3.116 -0.096 - 2TET C43 68 1.950 2.557 0.243 - 2TET C44 69 1.841 2.599 0.319 - 2TET H20 70 1.617 2.580 0.063 - 2TET H21 71 1.822 2.494 -0.057 - 2TET H22 72 2.387 2.595 -0.015 - 2TET H23 73 2.577 2.197 -0.067 - 2TET H24 74 2.428 2.154 -0.147 - 2TET H25 75 2.433 2.180 0.031 - 2TET H26 76 2.203 2.218 -0.120 - 2TET H27 77 1.992 2.299 -0.029 - 2TET H28 78 2.333 2.702 0.249 - 2TET H29 79 2.307 2.932 0.321 - 2TET H30 80 2.136 3.084 0.202 - 2TET H31 81 2.011 2.759 -0.038 - 2TET H32 82 1.939 3.103 0.075 - 2TET H33 83 1.902 2.950 -0.175 - 2TET H34 84 2.004 3.186 -0.153 - 2TET H35 85 2.120 3.046 -0.161 - 2TET H36 86 2.149 3.167 -0.046 - 2TET H37 87 2.046 2.558 0.294 - 2TET H38 88 1.845 2.627 0.424 - 3TET C45 89 1.756 2.926 -0.025 - 3TET O5 90 1.727 2.954 0.093 - 3TET C46 91 1.661 2.841 -0.099 - 3TET C47 92 1.708 2.744 -0.190 - 3TET C48 93 1.611 2.667 -0.262 - 3TET C49 94 1.475 2.694 -0.254 - 3TET C50 95 1.380 2.625 -0.337 - 3TET C51 96 1.390 2.605 -0.480 - 3TET C52 97 1.301 2.530 -0.548 - 3TET C53 98 1.186 2.479 -0.483 - 3TET O6 99 1.081 2.415 -0.546 - 3TET C54 100 1.078 2.405 -0.693 - 3TET C55 101 1.166 2.505 -0.347 - 3TET C56 102 1.270 2.565 -0.279 - 3TET C57 103 1.508 2.651 -0.554 - 3TET C58 104 1.589 2.554 -0.624 - 3TET C59 105 1.696 2.598 -0.703 - 3TET C60 106 1.717 2.735 -0.722 - 3TET C61 107 1.645 2.830 -0.654 - 3TET C62 108 1.538 2.786 -0.570 - 3TET C63 109 1.670 2.980 -0.679 - 3TET N3 110 1.645 3.061 -0.557 - 3TET C64 111 1.575 3.040 -0.786 - 3TET C65 112 1.429 2.795 -0.164 - 3TET C66 113 1.524 2.863 -0.090 - 3TET H39 114 1.815 2.737 -0.206 - 3TET H40 115 1.649 2.594 -0.331 - 3TET H41 116 1.317 2.516 -0.654 - 3TET H42 117 1.155 2.346 -0.742 - 3TET H43 118 1.076 2.505 -0.739 - 3TET H44 119 0.987 2.350 -0.719 - 3TET H45 120 1.081 2.464 -0.293 - 3TET H46 121 1.266 2.566 -0.171 - 3TET H47 122 1.560 2.449 -0.610 - 3TET H48 123 1.759 2.528 -0.758 - 3TET H49 124 1.799 2.766 -0.786 - 3TET H50 125 1.476 2.856 -0.513 - 3TET H51 126 1.777 2.989 -0.703 - 3TET H52 127 1.568 3.036 -0.496 - 3TET H53 128 1.598 2.998 -0.884 - 3TET H54 129 1.575 3.149 -0.793 - 3TET H55 130 1.474 3.008 -0.759 - 3TET H56 131 1.324 2.824 -0.160 - 3TET H57 132 1.503 2.952 -0.030 - 4TET C67 133 1.709 3.177 -0.523 - 4TET O7 134 1.796 3.221 -0.602 - 4TET C68 135 1.679 3.238 -0.391 - 4TET C69 136 1.708 3.370 -0.369 - 4TET C70 137 1.682 3.431 -0.249 - 4TET C71 138 1.634 3.362 -0.139 - 4TET C72 139 1.612 3.432 -0.012 - 4TET C73 140 1.568 3.569 -0.009 - 4TET C74 141 1.561 3.636 0.118 - 4TET C75 142 1.591 3.573 0.235 - 4TET O8 143 1.571 3.647 0.349 - 4TET C76 144 1.645 3.607 0.456 - 4TET C77 145 1.631 3.440 0.236 - 4TET C78 146 1.646 3.374 0.114 - 4TET C79 147 1.507 3.641 -0.118 - 4TET C80 148 1.543 3.770 -0.146 - 4TET C81 149 1.480 3.834 -0.252 - 4TET C82 150 1.384 3.778 -0.328 - 4TET C83 151 1.348 3.642 -0.303 - 4TET C84 152 1.410 3.580 -0.194 - 4TET C85 153 1.238 3.570 -0.381 - 4TET N4 154 1.121 3.542 -0.301 - 4TET C86 155 1.290 3.447 -0.453 - 4TET C87 156 1.603 3.222 -0.161 - 4TET C88 157 1.625 3.163 -0.284 - 4TET H58 158 1.737 3.433 -0.451 - 4TET H59 159 1.699 3.539 -0.241 - 4TET H60 160 1.530 3.740 0.116 - 4TET H61 161 1.643 3.681 0.537 - 4TET H62 162 1.749 3.586 0.428 - 4TET H63 163 1.598 3.519 0.500 - 4TET H64 164 1.646 3.378 0.324 - 4TET H65 165 1.683 3.272 0.117 - 4TET H66 166 1.622 3.831 -0.103 - 4TET H67 167 1.510 3.935 -0.281 - 4TET H68 168 1.345 3.831 -0.414 - 4TET H69 169 1.375 3.478 -0.180 - 4TET H70 170 1.198 3.638 -0.458 - 4TET H71 171 1.128 3.457 -0.243 - 4TET H72 172 1.386 3.460 -0.502 - 4TET H73 173 1.219 3.407 -0.528 - 4TET H74 174 1.320 3.375 -0.376 - 4TET H75 175 1.564 3.162 -0.081 - 4TET H76 176 1.607 3.057 -0.298 - 5CAP C89 177 1.196 3.135 -0.661 - 5CAP O9 178 1.134 3.160 -0.535 - 5CAP H77 179 1.121 3.092 -0.728 - 5CAP H78 180 1.280 3.065 -0.658 - 5CAP H79 181 1.231 3.231 -0.700 - 6CAP C90 182 0.723 3.524 -0.081 - 6CAP C91 183 0.788 3.624 -0.180 - 6CAP C92 184 0.794 3.759 -0.111 - 6CAP C93 185 0.715 3.631 -0.310 - 6CAP O10 186 0.918 3.565 -0.202 - 6CAP C94 187 1.010 3.615 -0.282 - 6CAP O11 188 0.992 3.717 -0.346 - 6CAP H80 189 0.783 3.517 0.009 - 6CAP H81 190 0.714 3.421 -0.118 - 6CAP H82 191 0.620 3.548 -0.050 - 6CAP H83 192 0.692 3.796 -0.092 - 6CAP H84 193 0.849 3.831 -0.171 - 6CAP H85 194 0.841 3.755 -0.012 - 6CAP H86 195 0.611 3.661 -0.294 - 6CAP H87 196 0.740 3.712 -0.379 - 6CAP H88 197 0.705 3.531 -0.354 - 4.33938 4.33938 4.33938 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174000.0 - 197 - 1TET C1 1 0.960 3.141 0.281 - 1TET O1 2 0.876 3.184 0.208 - 1TET C2 3 0.927 3.018 0.356 - 1TET C3 4 0.808 2.948 0.330 - 1TET C4 5 0.780 2.831 0.402 - 1TET C5 6 0.870 2.784 0.497 - 1TET C6 7 0.835 2.663 0.578 - 1TET C7 8 0.924 2.563 0.615 - 1TET C8 9 0.874 2.452 0.685 - 1TET C9 10 0.736 2.440 0.719 - 1TET O2 11 0.679 2.330 0.778 - 1TET C10 12 0.733 2.203 0.736 - 1TET C11 13 0.654 2.542 0.688 - 1TET C12 14 0.700 2.647 0.614 - 1TET C13 15 1.068 2.559 0.568 - 1TET C14 16 1.169 2.511 0.662 - 1TET C15 17 1.296 2.492 0.614 - 1TET C16 18 1.333 2.526 0.483 - 1TET C17 19 1.239 2.593 0.394 - 1TET C18 20 1.107 2.602 0.438 - 1TET C19 21 1.276 2.638 0.253 - 1TET N1 22 1.422 2.637 0.231 - 1TET C20 23 1.223 2.781 0.220 - 1TET C21 24 0.983 2.862 0.526 - 1TET C22 25 1.018 2.973 0.455 - 1TET H1 26 0.736 2.975 0.255 - 1TET H2 27 0.694 2.771 0.373 - 1TET H3 28 0.949 2.377 0.708 - 1TET H4 29 0.832 2.195 0.784 - 1TET H5 30 0.749 2.203 0.628 - 1TET H6 31 0.672 2.123 0.780 - 1TET H7 32 0.550 2.543 0.716 - 1TET H8 33 0.621 2.721 0.598 - 1TET H9 34 1.143 2.481 0.763 - 1TET H10 35 1.364 2.451 0.688 - 1TET H11 36 1.435 2.499 0.457 - 1TET H12 37 1.033 2.643 0.370 - 1TET H13 38 1.233 2.570 0.178 - 1TET H14 39 1.475 2.708 0.281 - 1TET H15 40 1.265 2.851 0.293 - 1TET H16 41 1.114 2.775 0.220 - 1TET H17 42 1.255 2.806 0.118 - 1TET H18 43 1.049 2.830 0.606 - 1TET H19 44 1.111 3.027 0.473 - 2TET C23 45 1.485 2.534 0.168 - 2TET O3 46 1.425 2.444 0.114 - 2TET C24 47 1.635 2.531 0.163 - 2TET C25 48 1.707 2.651 0.185 - 2TET C26 49 1.846 2.638 0.184 - 2TET C27 50 1.913 2.517 0.168 - 2TET C28 51 2.061 2.507 0.185 - 2TET C29 52 2.150 2.561 0.092 - 2TET C30 53 2.287 2.539 0.121 - 2TET C31 54 2.337 2.480 0.237 - 2TET O4 55 2.473 2.483 0.255 - 2TET C32 56 2.527 2.415 0.366 - 2TET C33 57 2.244 2.421 0.320 - 2TET C34 58 2.109 2.434 0.294 - 2TET C35 59 2.112 2.625 -0.037 - 2TET C36 60 2.171 2.749 -0.072 - 2TET C37 61 2.157 2.806 -0.194 - 2TET C38 62 2.072 2.749 -0.289 - 2TET C39 63 2.012 2.623 -0.260 - 2TET C40 64 2.034 2.563 -0.134 - 2TET C41 65 1.923 2.562 -0.369 - 2TET N2 66 1.793 2.602 -0.341 - 2TET C42 67 1.922 2.413 -0.377 - 2TET C43 68 1.840 2.403 0.146 - 2TET C44 69 1.699 2.409 0.145 - 2TET H20 70 1.657 2.748 0.190 - 2TET H21 71 1.901 2.730 0.193 - 2TET H22 72 2.361 2.571 0.047 - 2TET H23 73 2.514 2.308 0.348 - 2TET H24 74 2.482 2.445 0.461 - 2TET H25 75 2.633 2.445 0.377 - 2TET H26 76 2.266 2.362 0.409 - 2TET H27 77 2.043 2.387 0.368 - 2TET H28 78 2.235 2.795 0.001 - 2TET H29 79 2.210 2.893 -0.228 - 2TET H30 80 2.058 2.795 -0.387 - 2TET H31 81 1.982 2.471 -0.109 - 2TET H32 82 1.959 2.591 -0.468 - 2TET H33 83 1.784 2.630 -0.244 - 2TET H34 84 2.024 2.376 -0.374 - 2TET H35 85 1.885 2.395 -0.478 - 2TET H36 86 1.859 2.360 -0.303 - 2TET H37 87 1.887 2.306 0.138 - 2TET H38 88 1.638 2.320 0.137 - 3TET C45 89 1.683 2.610 -0.418 - 3TET O5 90 1.698 2.579 -0.536 - 3TET C46 91 1.547 2.650 -0.360 - 3TET C47 92 1.530 2.626 -0.220 - 3TET C48 93 1.400 2.654 -0.169 - 3TET C49 94 1.304 2.720 -0.240 - 3TET C50 95 1.177 2.751 -0.169 - 3TET C51 96 1.112 2.878 -0.185 - 3TET C52 97 0.991 2.896 -0.117 - 3TET C53 98 0.928 2.800 -0.042 - 3TET O6 99 0.803 2.832 0.011 - 3TET C54 100 0.725 2.723 0.071 - 3TET C55 101 0.991 2.669 -0.041 - 3TET C56 102 1.111 2.643 -0.100 - 3TET C57 103 1.159 2.999 -0.266 - 3TET C58 104 1.081 3.067 -0.352 - 3TET C59 105 1.136 3.169 -0.434 - 3TET C60 106 1.271 3.196 -0.434 - 3TET C61 107 1.355 3.138 -0.342 - 3TET C62 108 1.296 3.032 -0.265 - 3TET C63 109 1.503 3.169 -0.338 - 3TET N3 110 1.555 3.308 -0.370 - 3TET C64 111 1.579 3.080 -0.445 - 3TET C65 112 1.320 2.744 -0.377 - 3TET C66 113 1.441 2.702 -0.438 - 3TET H39 114 1.605 2.577 -0.159 - 3TET H40 115 1.377 2.609 -0.073 - 3TET H41 116 0.934 2.987 -0.128 - 3TET H42 117 0.725 2.636 0.006 - 3TET H43 118 0.619 2.750 0.079 - 3TET H44 119 0.770 2.688 0.164 - 3TET H45 120 0.946 2.583 0.010 - 3TET H46 121 1.155 2.545 -0.089 - 3TET H47 122 0.977 3.039 -0.362 - 3TET H48 123 1.067 3.212 -0.506 - 3TET H49 124 1.312 3.276 -0.496 - 3TET H50 125 1.367 2.979 -0.202 - 3TET H51 126 1.534 3.146 -0.236 - 3TET H52 127 1.541 3.344 -0.465 - 3TET H53 128 1.582 2.974 -0.416 - 3TET H54 129 1.684 3.112 -0.443 - 3TET H55 130 1.546 3.086 -0.549 - 3TET H56 131 1.253 2.800 -0.442 - 3TET H57 132 1.465 2.717 -0.542 - 4TET C67 133 1.632 3.385 -0.284 - 4TET O7 134 1.662 3.350 -0.167 - 4TET C68 135 1.674 3.518 -0.324 - 4TET C69 136 1.810 3.550 -0.319 - 4TET C70 137 1.862 3.669 -0.359 - 4TET C71 138 1.772 3.768 -0.401 - 4TET C72 139 1.817 3.908 -0.424 - 4TET C73 140 1.786 3.983 -0.538 - 4TET C74 141 1.820 4.121 -0.535 - 4TET C75 142 1.883 4.188 -0.428 - 4TET O8 143 1.900 4.323 -0.433 - 4TET C76 144 1.943 4.384 -0.313 - 4TET C77 145 1.927 4.102 -0.325 - 4TET C78 146 1.897 3.966 -0.326 - 4TET C79 147 1.697 3.932 -0.647 - 4TET C80 148 1.595 4.017 -0.690 - 4TET C81 149 1.503 3.973 -0.791 - 4TET C82 150 1.518 3.850 -0.843 - 4TET C83 151 1.623 3.762 -0.809 - 4TET C84 152 1.710 3.808 -0.709 - 4TET C85 153 1.632 3.626 -0.873 - 4TET N4 154 1.603 3.537 -0.765 - 4TET C86 155 1.769 3.598 -0.921 - 4TET C87 156 1.633 3.739 -0.407 - 4TET C88 157 1.583 3.616 -0.369 - 4TET H58 158 1.885 3.483 -0.278 - 4TET H59 159 1.965 3.697 -0.339 - 4TET H60 160 1.795 4.186 -0.618 - 4TET H61 161 2.049 4.361 -0.299 - 4TET H62 162 1.883 4.351 -0.228 - 4TET H63 163 1.928 4.491 -0.326 - 4TET H64 164 1.977 4.130 -0.233 - 4TET H65 165 1.928 3.909 -0.240 - 4TET H66 166 1.587 4.121 -0.658 - 4TET H67 167 1.425 4.039 -0.827 - 4TET H68 168 1.446 3.814 -0.916 - 4TET H69 169 1.791 3.742 -0.679 - 4TET H70 170 1.565 3.626 -0.960 - 4TET H71 171 1.661 3.536 -0.682 - 4TET H72 172 1.817 3.672 -0.987 - 4TET H73 173 1.773 3.504 -0.976 - 4TET H74 174 1.832 3.589 -0.832 - 4TET H75 175 1.558 3.812 -0.436 - 4TET H76 176 1.479 3.587 -0.375 - 5CAP C89 177 1.094 3.336 0.288 - 5CAP O9 178 1.082 3.194 0.294 - 5CAP H77 179 1.053 3.370 0.193 - 5CAP H78 180 1.200 3.357 0.298 - 5CAP H79 181 1.041 3.391 0.367 - 6CAP C90 182 1.152 3.485 -0.929 - 6CAP C91 183 1.244 3.447 -0.806 - 6CAP C92 184 1.260 3.296 -0.809 - 6CAP C93 185 1.172 3.498 -0.685 - 6CAP O10 186 1.371 3.508 -0.827 - 6CAP C94 187 1.476 3.505 -0.732 - 6CAP O11 188 1.471 3.456 -0.621 - 6CAP H80 189 1.179 3.428 -1.018 - 6CAP H81 190 1.149 3.593 -0.948 - 6CAP H82 191 1.047 3.466 -0.908 - 6CAP H83 192 1.309 3.267 -0.902 - 6CAP H84 193 1.168 3.240 -0.796 - 6CAP H85 194 1.330 3.262 -0.732 - 6CAP H86 195 1.069 3.459 -0.683 - 6CAP H87 196 1.215 3.470 -0.588 - 6CAP H88 197 1.157 3.606 -0.691 - 4.36111 4.36111 4.36111 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176000.0 - 197 - 1TET C1 1 1.230 3.220 -0.396 - 1TET O1 2 1.322 3.137 -0.425 - 1TET C2 3 1.171 3.211 -0.262 - 1TET C3 4 1.052 3.272 -0.223 - 1TET C4 5 1.009 3.260 -0.094 - 1TET C5 6 1.071 3.182 0.001 - 1TET C6 7 1.020 3.167 0.138 - 1TET C7 8 1.012 3.041 0.208 - 1TET C8 9 0.968 3.032 0.341 - 1TET C9 10 0.915 3.149 0.405 - 1TET O2 11 0.876 3.153 0.537 - 1TET C10 12 0.861 3.029 0.613 - 1TET C11 13 0.926 3.273 0.338 - 1TET C12 14 0.981 3.282 0.210 - 1TET C13 15 1.053 2.920 0.148 - 1TET C14 16 1.006 2.882 0.024 - 1TET C15 17 1.038 2.756 -0.029 - 1TET C16 18 1.106 2.661 0.047 - 1TET C17 19 1.162 2.704 0.166 - 1TET C18 20 1.140 2.832 0.213 - 1TET C19 21 1.254 2.609 0.251 - 1TET N1 22 1.387 2.619 0.190 - 1TET C20 23 1.200 2.457 0.250 - 1TET C21 24 1.184 3.115 -0.043 - 1TET C22 25 1.236 3.131 -0.171 - 1TET H1 26 0.988 3.331 -0.288 - 1TET H2 27 0.915 3.306 -0.068 - 1TET H3 28 0.965 2.938 0.395 - 1TET H4 29 0.799 2.957 0.558 - 1TET H5 30 0.803 3.046 0.703 - 1TET H6 31 0.949 2.973 0.647 - 1TET H7 32 0.896 3.364 0.391 - 1TET H8 33 1.000 3.375 0.158 - 1TET H9 34 0.948 2.942 -0.045 - 1TET H10 35 1.002 2.740 -0.130 - 1TET H11 36 1.105 2.558 0.013 - 1TET H12 37 1.189 2.858 0.307 - 1TET H13 38 1.246 2.645 0.353 - 1TET H14 39 1.395 2.589 0.093 - 1TET H15 40 1.093 2.459 0.273 - 1TET H16 41 1.258 2.396 0.319 - 1TET H17 42 1.211 2.409 0.152 - 1TET H18 43 1.245 3.058 0.026 - 1TET H19 44 1.328 3.077 -0.191 - 2TET C23 45 1.503 2.623 0.265 - 2TET O3 46 1.489 2.633 0.386 - 2TET C24 47 1.637 2.606 0.205 - 2TET C25 48 1.655 2.546 0.078 - 2TET C26 49 1.787 2.506 0.041 - 2TET C27 50 1.899 2.527 0.120 - 2TET C28 51 2.031 2.479 0.071 - 2TET C29 52 2.145 2.561 0.081 - 2TET C30 53 2.272 2.504 0.064 - 2TET C31 54 2.283 2.374 0.007 - 2TET O4 55 2.397 2.306 -0.034 - 2TET C32 56 2.524 2.369 -0.028 - 2TET C33 57 2.170 2.300 -0.022 - 2TET C34 58 2.042 2.353 0.012 - 2TET C35 59 2.144 2.708 0.120 - 2TET C36 60 2.236 2.765 0.212 - 2TET C37 61 2.245 2.900 0.220 - 2TET C38 62 2.151 2.986 0.155 - 2TET C39 63 2.062 2.929 0.068 - 2TET C40 64 2.057 2.793 0.051 - 2TET C41 65 1.965 3.022 -0.004 - 2TET N2 66 1.853 2.954 -0.064 - 2TET C42 67 2.027 3.103 -0.123 - 2TET C43 68 1.875 2.590 0.246 - 2TET C44 69 1.747 2.627 0.289 - 2TET H20 70 1.569 2.531 0.012 - 2TET H21 71 1.797 2.470 -0.060 - 2TET H22 72 2.361 2.565 0.069 - 2TET H23 73 2.604 2.307 -0.070 - 2TET H24 74 2.550 2.397 0.074 - 2TET H25 75 2.524 2.462 -0.085 - 2TET H26 76 2.165 2.207 -0.078 - 2TET H27 77 1.955 2.290 0.020 - 2TET H28 78 2.311 2.706 0.264 - 2TET H29 79 2.314 2.957 0.281 - 2TET H30 80 2.148 3.093 0.166 - 2TET H31 81 1.990 2.762 -0.029 - 2TET H32 82 1.934 3.092 0.074 - 2TET H33 83 1.868 2.945 -0.165 - 2TET H34 84 1.965 3.188 -0.151 - 2TET H35 85 2.050 3.034 -0.205 - 2TET H36 86 2.127 3.144 -0.101 - 2TET H37 87 1.960 2.606 0.311 - 2TET H38 88 1.733 2.681 0.382 - 3TET C45 89 1.728 2.929 -0.018 - 3TET O5 90 1.696 2.970 0.094 - 3TET C46 91 1.639 2.850 -0.101 - 3TET C47 92 1.684 2.753 -0.191 - 3TET C48 93 1.596 2.677 -0.271 - 3TET C49 94 1.457 2.687 -0.252 - 3TET C50 95 1.360 2.607 -0.330 - 3TET C51 96 1.364 2.594 -0.471 - 3TET C52 97 1.269 2.515 -0.533 - 3TET C53 98 1.174 2.449 -0.463 - 3TET O6 99 1.078 2.378 -0.540 - 3TET C54 100 0.997 2.275 -0.490 - 3TET C55 101 1.167 2.461 -0.323 - 3TET C56 102 1.256 2.538 -0.260 - 3TET C57 103 1.467 2.660 -0.550 - 3TET C58 104 1.540 2.583 -0.647 - 3TET C59 105 1.629 2.640 -0.737 - 3TET C60 106 1.632 2.778 -0.744 - 3TET C61 107 1.554 2.857 -0.657 - 3TET C62 108 1.474 2.797 -0.555 - 3TET C63 109 1.551 3.011 -0.673 - 3TET N3 110 1.564 3.083 -0.542 - 3TET C64 111 1.418 3.061 -0.747 - 3TET C65 112 1.408 2.771 -0.151 - 3TET C66 113 1.498 2.857 -0.084 - 3TET H39 114 1.790 2.743 -0.212 - 3TET H40 115 1.648 2.613 -0.341 - 3TET H41 116 1.263 2.498 -0.640 - 3TET H42 117 0.930 2.240 -0.569 - 3TET H43 118 0.935 2.314 -0.409 - 3TET H44 119 1.057 2.193 -0.450 - 3TET H45 120 1.090 2.409 -0.265 - 3TET H46 121 1.255 2.535 -0.152 - 3TET H47 122 1.530 2.477 -0.663 - 3TET H48 123 1.690 2.576 -0.799 - 3TET H49 124 1.692 2.828 -0.819 - 3TET H50 125 1.415 2.864 -0.493 - 3TET H51 126 1.637 3.045 -0.731 - 3TET H52 127 1.479 3.087 -0.486 - 3TET H53 128 1.332 3.029 -0.685 - 3TET H54 129 1.405 3.023 -0.849 - 3TET H55 130 1.414 3.170 -0.758 - 3TET H56 131 1.305 2.780 -0.114 - 3TET H57 132 1.453 2.923 -0.011 - 4TET C67 133 1.670 3.166 -0.513 - 4TET O7 134 1.756 3.194 -0.594 - 4TET C68 135 1.682 3.233 -0.383 - 4TET C69 136 1.749 3.353 -0.359 - 4TET C70 137 1.739 3.415 -0.230 - 4TET C71 138 1.661 3.358 -0.126 - 4TET C72 139 1.655 3.419 0.013 - 4TET C73 140 1.611 3.553 0.038 - 4TET C74 141 1.600 3.595 0.177 - 4TET C75 142 1.636 3.507 0.289 - 4TET O8 143 1.613 3.552 0.414 - 4TET C76 144 1.706 3.502 0.513 - 4TET C77 145 1.669 3.376 0.248 - 4TET C78 146 1.682 3.335 0.119 - 4TET C79 147 1.558 3.644 -0.065 - 4TET C80 148 1.593 3.781 -0.062 - 4TET C81 149 1.553 3.870 -0.163 - 4TET C82 150 1.480 3.824 -0.271 - 4TET C83 151 1.437 3.690 -0.279 - 4TET C84 152 1.483 3.602 -0.176 - 4TET C85 153 1.367 3.639 -0.401 - 4TET N4 154 1.241 3.579 -0.356 - 4TET C86 155 1.451 3.521 -0.462 - 4TET C87 156 1.599 3.242 -0.150 - 4TET C88 157 1.610 3.182 -0.275 - 4TET H58 158 1.804 3.412 -0.431 - 4TET H59 159 1.793 3.504 -0.199 - 4TET H60 160 1.563 3.696 0.188 - 4TET H61 161 1.805 3.513 0.469 - 4TET H62 162 1.679 3.397 0.524 - 4TET H63 163 1.695 3.552 0.609 - 4TET H64 164 1.678 3.305 0.330 - 4TET H65 165 1.705 3.231 0.099 - 4TET H66 166 1.652 3.821 0.019 - 4TET H67 167 1.582 3.974 -0.148 - 4TET H68 168 1.449 3.894 -0.348 - 4TET H69 169 1.455 3.498 -0.184 - 4TET H70 170 1.356 3.714 -0.478 - 4TET H71 171 1.224 3.480 -0.358 - 4TET H72 172 1.556 3.549 -0.454 - 4TET H73 173 1.432 3.519 -0.570 - 4TET H74 174 1.435 3.425 -0.413 - 4TET H75 175 1.543 3.195 -0.070 - 4TET H76 176 1.557 3.088 -0.291 - 5CAP C89 177 1.185 3.297 -0.620 - 5CAP O9 178 1.175 3.318 -0.479 - 5CAP H77 179 1.177 3.194 -0.656 - 5CAP H78 180 1.284 3.327 -0.658 - 5CAP H79 181 1.115 3.357 -0.679 - 6CAP C90 182 0.787 3.530 -0.326 - 6CAP C91 183 0.892 3.643 -0.332 - 6CAP C92 184 0.855 3.750 -0.235 - 6CAP C93 185 0.895 3.691 -0.474 - 6CAP O10 186 1.021 3.580 -0.303 - 6CAP C94 187 1.130 3.657 -0.331 - 6CAP O11 188 1.138 3.775 -0.332 - 6CAP H80 189 0.693 3.567 -0.367 - 6CAP H81 190 0.774 3.503 -0.221 - 6CAP H82 191 0.816 3.441 -0.383 - 6CAP H83 192 0.872 3.722 -0.130 - 6CAP H84 193 0.747 3.763 -0.245 - 6CAP H85 194 0.902 3.847 -0.255 - 6CAP H86 195 0.953 3.783 -0.494 - 6CAP H87 196 0.944 3.615 -0.536 - 6CAP H88 197 0.795 3.701 -0.517 - 4.34624 4.34624 4.34624 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182000.0 - 197 - 1TET C1 1 0.990 2.585 0.022 - 1TET O1 2 0.929 2.515 0.102 - 1TET C2 3 1.005 2.727 0.048 - 1TET C3 4 0.962 2.773 0.178 - 1TET C4 5 0.983 2.908 0.211 - 1TET C5 6 1.046 2.999 0.123 - 1TET C6 7 1.066 3.147 0.154 - 1TET C7 8 1.140 3.186 0.269 - 1TET C8 9 1.150 3.321 0.292 - 1TET C9 10 1.091 3.419 0.214 - 1TET O2 11 1.078 3.545 0.266 - 1TET C10 12 1.095 3.653 0.167 - 1TET C11 13 1.012 3.379 0.108 - 1TET C12 14 1.001 3.245 0.076 - 1TET C13 15 1.205 3.093 0.364 - 1TET C14 16 1.202 3.111 0.504 - 1TET C15 17 1.267 3.024 0.591 - 1TET C16 18 1.334 2.915 0.543 - 1TET C17 19 1.342 2.891 0.405 - 1TET C18 20 1.277 2.981 0.322 - 1TET C19 21 1.422 2.774 0.349 - 1TET N1 22 1.545 2.822 0.279 - 1TET C20 23 1.351 2.681 0.248 - 1TET C21 24 1.080 2.955 -0.000 - 1TET C22 25 1.061 2.830 -0.041 - 1TET H1 26 0.907 2.706 0.243 - 1TET H2 27 0.953 2.946 0.309 - 1TET H3 28 1.209 3.360 0.375 - 1TET H4 29 1.081 3.748 0.219 - 1TET H5 30 1.025 3.641 0.084 - 1TET H6 31 1.199 3.654 0.132 - 1TET H7 32 0.962 3.455 0.047 - 1TET H8 33 0.940 3.214 -0.009 - 1TET H9 34 1.158 3.202 0.544 - 1TET H10 35 1.270 3.040 0.698 - 1TET H11 36 1.378 2.848 0.615 - 1TET H12 37 1.286 2.979 0.214 - 1TET H13 38 1.446 2.710 0.434 - 1TET H14 39 1.529 2.862 0.186 - 1TET H15 40 1.426 2.612 0.208 - 1TET H16 41 1.316 2.747 0.167 - 1TET H17 42 1.274 2.632 0.307 - 1TET H18 43 1.126 3.022 -0.072 - 1TET H19 44 1.096 2.799 -0.139 - 2TET C23 45 1.672 2.839 0.326 - 2TET O3 46 1.698 2.809 0.438 - 2TET C24 47 1.782 2.887 0.241 - 2TET C25 48 1.768 2.891 0.102 - 2TET C26 49 1.875 2.907 0.021 - 2TET C27 50 2.000 2.951 0.068 - 2TET C28 51 2.120 2.976 -0.024 - 2TET C29 52 2.156 2.882 -0.124 - 2TET C30 53 2.254 2.924 -0.215 - 2TET C31 54 2.320 3.045 -0.204 - 2TET O4 55 2.403 3.064 -0.312 - 2TET C32 56 2.417 3.200 -0.355 - 2TET C33 57 2.297 3.130 -0.091 - 2TET C34 58 2.189 3.094 -0.006 - 2TET C35 59 2.092 2.750 -0.146 - 2TET C36 60 2.071 2.656 -0.043 - 2TET C37 61 2.032 2.526 -0.076 - 2TET C38 62 2.002 2.490 -0.205 - 2TET C39 63 2.012 2.583 -0.308 - 2TET C40 64 2.056 2.709 -0.278 - 2TET C41 65 1.973 2.539 -0.450 - 2TET N2 66 1.835 2.511 -0.454 - 2TET C42 67 2.052 2.416 -0.502 - 2TET C43 68 2.008 2.969 0.208 - 2TET C44 69 1.905 2.936 0.297 - 2TET H20 70 1.669 2.857 0.071 - 2TET H21 71 1.868 2.892 -0.087 - 2TET H22 72 2.281 2.860 -0.297 - 2TET H23 73 2.329 3.230 -0.410 - 2TET H24 74 2.504 3.216 -0.420 - 2TET H25 75 2.436 3.273 -0.276 - 2TET H26 76 2.357 3.221 -0.082 - 2TET H27 77 2.161 3.163 0.072 - 2TET H28 78 2.093 2.682 0.060 - 2TET H29 79 2.030 2.452 0.002 - 2TET H30 80 1.989 2.385 -0.230 - 2TET H31 81 2.057 2.781 -0.360 - 2TET H32 82 1.997 2.624 -0.514 - 2TET H33 83 1.798 2.490 -0.361 - 2TET H34 84 2.161 2.426 -0.497 - 2TET H35 85 2.031 2.396 -0.608 - 2TET H36 86 2.020 2.326 -0.448 - 2TET H37 87 2.097 3.010 0.253 - 2TET H38 88 1.928 2.948 0.402 - 3TET C45 89 1.746 2.536 -0.556 - 3TET O5 90 1.792 2.580 -0.663 - 3TET C46 91 1.596 2.509 -0.541 - 3TET C47 92 1.501 2.561 -0.633 - 3TET C48 93 1.363 2.533 -0.616 - 3TET C49 94 1.314 2.464 -0.503 - 3TET C50 95 1.168 2.450 -0.483 - 3TET C51 96 1.085 2.566 -0.465 - 3TET C52 97 0.946 2.548 -0.453 - 3TET C53 98 0.888 2.421 -0.448 - 3TET O6 99 0.756 2.400 -0.410 - 3TET C54 100 0.691 2.509 -0.350 - 3TET C55 101 0.969 2.309 -0.472 - 3TET C56 102 1.108 2.322 -0.490 - 3TET C57 103 1.139 2.705 -0.447 - 3TET C58 104 1.068 2.812 -0.501 - 3TET C59 105 1.108 2.943 -0.485 - 3TET C60 106 1.224 2.971 -0.414 - 3TET C61 107 1.300 2.867 -0.359 - 3TET C62 108 1.256 2.737 -0.374 - 3TET C63 109 1.418 2.900 -0.278 - 3TET N3 110 1.399 3.019 -0.200 - 3TET C64 111 1.542 2.921 -0.365 - 3TET C65 112 1.415 2.411 -0.415 - 3TET C66 113 1.549 2.434 -0.436 - 3TET H39 114 1.543 2.620 -0.714 - 3TET H40 115 1.298 2.574 -0.692 - 3TET H41 116 0.887 2.637 -0.432 - 3TET H42 117 0.666 2.585 -0.426 - 3TET H43 118 0.743 2.553 -0.265 - 3TET H44 119 0.590 2.478 -0.317 - 3TET H45 120 0.928 2.209 -0.466 - 3TET H46 121 1.168 2.231 -0.495 - 3TET H47 122 0.982 2.807 -0.568 - 3TET H48 123 1.055 3.032 -0.516 - 3TET H49 124 1.246 3.077 -0.408 - 3TET H50 125 1.315 2.658 -0.329 - 3TET H51 126 1.439 2.818 -0.210 - 3TET H52 127 1.390 3.106 -0.254 - 3TET H53 128 1.633 2.956 -0.314 - 3TET H54 129 1.528 2.988 -0.450 - 3TET H55 130 1.563 2.826 -0.414 - 3TET H56 131 1.385 2.345 -0.335 - 3TET H57 132 1.613 2.393 -0.360 - 4TET C67 133 1.452 3.039 -0.075 - 4TET O7 134 1.480 2.939 -0.008 - 4TET C68 135 1.455 3.170 -0.006 - 4TET C69 136 1.371 3.271 -0.042 - 4TET C70 137 1.373 3.399 0.017 - 4TET C71 138 1.465 3.418 0.126 - 4TET C72 139 1.473 3.538 0.200 - 4TET C73 140 1.472 3.670 0.133 - 4TET C74 141 1.484 3.783 0.215 - 4TET C75 142 1.472 3.779 0.351 - 4TET O8 143 1.448 3.897 0.416 - 4TET C76 144 1.406 3.899 0.548 - 4TET C77 145 1.485 3.655 0.412 - 4TET C78 146 1.490 3.538 0.339 - 4TET C79 147 1.482 3.698 -0.014 - 4TET C80 148 1.400 3.799 -0.076 - 4TET C81 149 1.394 3.823 -0.217 - 4TET C82 150 1.468 3.744 -0.300 - 4TET C83 151 1.547 3.640 -0.244 - 4TET C84 152 1.554 3.621 -0.101 - 4TET C85 153 1.632 3.554 -0.348 - 4TET N4 154 1.595 3.419 -0.330 - 4TET C86 155 1.778 3.571 -0.316 - 4TET C87 156 1.556 3.317 0.165 - 4TET C88 157 1.547 3.188 0.102 - 4TET H58 158 1.303 3.264 -0.127 - 4TET H59 159 1.314 3.478 -0.025 - 4TET H60 160 1.493 3.887 0.181 - 4TET H61 161 1.482 3.864 0.617 - 4TET H62 162 1.320 3.831 0.555 - 4TET H63 163 1.374 3.998 0.578 - 4TET H64 164 1.489 3.651 0.521 - 4TET H65 165 1.491 3.441 0.388 - 4TET H66 166 1.342 3.868 -0.015 - 4TET H67 167 1.332 3.903 -0.257 - 4TET H68 168 1.465 3.762 -0.407 - 4TET H69 169 1.610 3.540 -0.056 - 4TET H70 170 1.618 3.587 -0.452 - 4TET H71 171 1.597 3.374 -0.238 - 4TET H72 172 1.803 3.526 -0.220 - 4TET H73 173 1.805 3.677 -0.306 - 4TET H74 174 1.841 3.523 -0.392 - 4TET H75 175 1.633 3.340 0.239 - 4TET H76 176 1.617 3.108 0.126 - 5CAP C89 177 1.036 2.403 -0.118 - 5CAP O9 178 1.050 2.546 -0.089 - 5CAP H77 179 0.939 2.384 -0.164 - 5CAP H78 180 1.055 2.349 -0.026 - 5CAP H79 181 1.104 2.374 -0.199 - 6CAP C90 182 1.249 3.314 -0.601 - 6CAP C91 183 1.400 3.320 -0.636 - 6CAP C92 184 1.433 3.379 -0.770 - 6CAP C93 185 1.462 3.179 -0.635 - 6CAP O10 186 1.471 3.409 -0.540 - 6CAP C94 187 1.503 3.362 -0.413 - 6CAP O11 188 1.451 3.264 -0.358 - 6CAP H80 189 1.192 3.246 -0.667 - 6CAP H81 190 1.202 3.410 -0.626 - 6CAP H82 191 1.234 3.286 -0.498 - 6CAP H83 192 1.403 3.315 -0.853 - 6CAP H84 193 1.541 3.394 -0.771 - 6CAP H85 194 1.385 3.477 -0.785 - 6CAP H86 195 1.564 3.173 -0.595 - 6CAP H87 196 1.410 3.105 -0.576 - 6CAP H88 197 1.464 3.132 -0.734 - 4.34957 4.34957 4.34957 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188000.0 - 197 - 1TET C1 1 0.877 3.153 0.638 - 1TET O1 2 0.843 3.254 0.697 - 1TET C2 3 0.988 3.152 0.543 - 1TET C3 4 1.094 3.243 0.553 - 1TET C4 5 1.209 3.238 0.473 - 1TET C5 6 1.216 3.136 0.379 - 1TET C6 7 1.325 3.133 0.283 - 1TET C7 8 1.414 3.022 0.277 - 1TET C8 9 1.510 3.024 0.174 - 1TET C9 10 1.526 3.124 0.083 - 1TET O2 11 1.628 3.108 -0.004 - 1TET C10 12 1.654 3.221 -0.088 - 1TET C11 13 1.446 3.234 0.092 - 1TET C12 14 1.342 3.235 0.191 - 1TET C13 15 1.410 2.900 0.372 - 1TET C14 16 1.413 2.920 0.508 - 1TET C15 17 1.413 2.804 0.589 - 1TET C16 18 1.423 2.681 0.538 - 1TET C17 19 1.411 2.662 0.401 - 1TET C18 20 1.402 2.774 0.315 - 1TET C19 21 1.406 2.519 0.349 - 1TET N1 22 1.537 2.488 0.298 - 1TET C20 23 1.295 2.501 0.244 - 1TET C21 24 1.116 3.039 0.368 - 1TET C22 25 0.999 3.046 0.448 - 1TET H1 26 1.079 3.312 0.635 - 1TET H2 27 1.284 3.315 0.491 - 1TET H3 28 1.577 2.940 0.165 - 1TET H4 29 1.656 3.315 -0.030 - 1TET H5 30 1.574 3.226 -0.160 - 1TET H6 31 1.745 3.225 -0.148 - 1TET H7 32 1.438 3.327 0.036 - 1TET H8 33 1.283 3.326 0.202 - 1TET H9 34 1.405 3.021 0.546 - 1TET H10 35 1.411 2.813 0.697 - 1TET H11 36 1.433 2.596 0.604 - 1TET H12 37 1.395 2.763 0.207 - 1TET H13 38 1.381 2.453 0.433 - 1TET H14 39 1.563 2.522 0.207 - 1TET H15 40 1.272 2.393 0.237 - 1TET H16 41 1.324 2.532 0.144 - 1TET H17 42 1.208 2.559 0.277 - 1TET H18 43 1.127 2.960 0.294 - 1TET H19 44 0.926 2.968 0.432 - 2TET C23 45 1.644 2.427 0.368 - 2TET O3 46 1.627 2.407 0.491 - 2TET C24 47 1.780 2.403 0.308 - 2TET C25 48 1.805 2.412 0.168 - 2TET C26 49 1.928 2.400 0.110 - 2TET C27 50 2.046 2.394 0.194 - 2TET C28 51 2.183 2.400 0.135 - 2TET C29 52 2.222 2.477 0.019 - 2TET C30 53 2.352 2.461 -0.031 - 2TET C31 54 2.437 2.371 0.023 - 2TET O4 55 2.565 2.357 -0.032 - 2TET C32 56 2.589 2.397 -0.165 - 2TET C33 57 2.405 2.301 0.139 - 2TET C34 58 2.280 2.315 0.193 - 2TET C35 59 2.133 2.569 -0.051 - 2TET C36 60 2.127 2.567 -0.189 - 2TET C37 61 2.035 2.647 -0.259 - 2TET C38 62 1.942 2.721 -0.188 - 2TET C39 63 1.941 2.721 -0.047 - 2TET C40 64 2.037 2.649 0.019 - 2TET C41 65 1.836 2.791 0.039 - 2TET N2 66 1.716 2.811 -0.038 - 2TET C42 67 1.890 2.929 0.072 - 2TET C43 68 2.027 2.387 0.329 - 2TET C44 69 1.897 2.389 0.388 - 2TET H20 70 1.723 2.417 0.097 - 2TET H21 71 1.943 2.383 0.003 - 2TET H22 72 2.380 2.518 -0.119 - 2TET H23 73 2.606 2.504 -0.173 - 2TET H24 74 2.509 2.364 -0.232 - 2TET H25 75 2.682 2.344 -0.190 - 2TET H26 76 2.473 2.233 0.187 - 2TET H27 77 2.244 2.249 0.270 - 2TET H28 78 2.199 2.507 -0.243 - 2TET H29 79 2.051 2.641 -0.366 - 2TET H30 80 1.856 2.761 -0.240 - 2TET H31 81 2.043 2.660 0.127 - 2TET H32 82 1.822 2.729 0.128 - 2TET H33 83 1.712 2.885 -0.110 - 2TET H34 84 1.831 2.971 0.153 - 2TET H35 85 1.897 2.993 -0.016 - 2TET H36 86 1.992 2.923 0.111 - 2TET H37 87 2.108 2.381 0.401 - 2TET H38 88 1.901 2.373 0.496 - 3TET C45 89 1.609 2.721 -0.045 - 3TET O5 90 1.599 2.627 0.035 - 3TET C46 91 1.502 2.750 -0.145 - 3TET C47 92 1.417 2.647 -0.185 - 3TET C48 93 1.321 2.666 -0.281 - 3TET C49 94 1.309 2.793 -0.343 - 3TET C50 95 1.209 2.820 -0.443 - 3TET C51 96 1.237 2.860 -0.572 - 3TET C52 97 1.127 2.875 -0.668 - 3TET C53 98 0.996 2.839 -0.637 - 3TET O6 99 0.906 2.863 -0.737 - 3TET C54 100 0.770 2.887 -0.700 - 3TET C55 101 0.966 2.801 -0.506 - 3TET C56 102 1.077 2.784 -0.412 - 3TET C57 103 1.374 2.878 -0.622 - 3TET C58 104 1.464 2.773 -0.609 - 3TET C59 105 1.596 2.795 -0.653 - 3TET C60 106 1.636 2.920 -0.703 - 3TET C61 107 1.544 3.024 -0.724 - 3TET C62 108 1.406 3.001 -0.681 - 3TET C63 109 1.590 3.160 -0.775 - 3TET N3 110 1.566 3.256 -0.663 - 3TET C64 111 1.507 3.207 -0.895 - 3TET C65 112 1.394 2.898 -0.306 - 3TET C66 113 1.490 2.873 -0.210 - 3TET H39 114 1.433 2.552 -0.136 - 3TET H40 115 1.253 2.588 -0.315 - 3TET H41 116 1.147 2.911 -0.769 - 3TET H42 117 0.714 2.793 -0.691 - 3TET H43 118 0.726 2.947 -0.781 - 3TET H44 119 0.766 2.941 -0.607 - 3TET H45 120 0.864 2.774 -0.480 - 3TET H46 121 1.055 2.757 -0.309 - 3TET H47 122 1.435 2.673 -0.578 - 3TET H48 123 1.669 2.717 -0.638 - 3TET H49 124 1.739 2.938 -0.732 - 3TET H50 125 1.331 3.078 -0.695 - 3TET H51 126 1.695 3.156 -0.807 - 3TET H52 127 1.473 3.297 -0.661 - 3TET H53 128 1.403 3.210 -0.860 - 3TET H54 129 1.508 3.129 -0.973 - 3TET H55 130 1.540 3.304 -0.933 - 3TET H56 131 1.385 2.996 -0.352 - 3TET H57 132 1.549 2.962 -0.186 - 4TET C67 133 1.656 3.297 -0.574 - 4TET O7 134 1.775 3.267 -0.588 - 4TET C68 135 1.612 3.366 -0.458 - 4TET C69 136 1.708 3.446 -0.391 - 4TET C70 137 1.675 3.516 -0.277 - 4TET C71 138 1.544 3.503 -0.224 - 4TET C72 139 1.509 3.579 -0.104 - 4TET C73 140 1.388 3.645 -0.086 - 4TET C74 141 1.370 3.721 0.036 - 4TET C75 142 1.465 3.728 0.136 - 4TET O8 143 1.431 3.781 0.254 - 4TET C76 144 1.532 3.854 0.324 - 4TET C77 145 1.590 3.662 0.110 - 4TET C78 146 1.616 3.590 -0.009 - 4TET C79 147 1.270 3.642 -0.168 - 4TET C80 148 1.144 3.606 -0.115 - 4TET C81 149 1.025 3.601 -0.193 - 4TET C82 150 1.033 3.623 -0.331 - 4TET C83 151 1.162 3.647 -0.387 - 4TET C84 152 1.275 3.660 -0.304 - 4TET C85 153 1.178 3.669 -0.533 - 4TET N4 154 1.260 3.558 -0.582 - 4TET C86 155 1.229 3.807 -0.568 - 4TET C87 156 1.452 3.422 -0.295 - 4TET C88 157 1.482 3.357 -0.412 - 4TET H58 158 1.807 3.443 -0.434 - 4TET H59 159 1.754 3.580 -0.241 - 4TET H60 160 1.274 3.763 0.061 - 4TET H61 161 1.608 3.785 0.363 - 4TET H62 162 1.488 3.899 0.413 - 4TET H63 163 1.575 3.929 0.258 - 4TET H64 164 1.668 3.668 0.184 - 4TET H65 165 1.710 3.538 -0.023 - 4TET H66 166 1.141 3.594 -0.008 - 4TET H67 167 0.930 3.583 -0.146 - 4TET H68 168 0.939 3.621 -0.385 - 4TET H69 169 1.372 3.688 -0.345 - 4TET H70 170 1.076 3.665 -0.573 - 4TET H71 171 1.360 3.554 -0.559 - 4TET H72 172 1.167 3.849 -0.649 - 4TET H73 173 1.332 3.809 -0.600 - 4TET H74 174 1.216 3.875 -0.482 - 4TET H75 175 1.348 3.420 -0.262 - 4TET H76 176 1.418 3.285 -0.462 - 5CAP C89 177 0.687 3.040 0.721 - 5CAP O9 178 0.802 3.044 0.632 - 5CAP H77 179 0.637 2.943 0.726 - 5CAP H78 180 0.611 3.110 0.686 - 5CAP H79 181 0.712 3.077 0.821 - 6CAP C90 182 1.078 3.185 -0.524 - 6CAP C91 183 1.009 3.279 -0.626 - 6CAP C92 184 0.862 3.295 -0.577 - 6CAP C93 185 1.022 3.231 -0.774 - 6CAP O10 186 1.064 3.413 -0.613 - 6CAP C94 187 1.201 3.437 -0.617 - 6CAP O11 188 1.291 3.359 -0.652 - 6CAP H80 189 1.028 3.088 -0.526 - 6CAP H81 190 1.073 3.221 -0.421 - 6CAP H82 191 1.183 3.169 -0.556 - 6CAP H83 192 0.810 3.199 -0.574 - 6CAP H84 193 0.809 3.357 -0.650 - 6CAP H85 194 0.864 3.343 -0.479 - 6CAP H86 195 1.125 3.206 -0.802 - 6CAP H87 196 0.957 3.144 -0.787 - 6CAP H88 197 0.995 3.308 -0.846 - 4.36047 4.36047 4.36047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210000.0 - 197 - 1TET C1 1 1.586 2.941 -0.008 - 1TET O1 2 1.591 2.835 -0.070 - 1TET C2 3 1.467 2.969 0.072 - 1TET C3 4 1.366 2.876 0.095 - 1TET C4 5 1.245 2.902 0.164 - 1TET C5 6 1.221 3.029 0.211 - 1TET C6 7 1.092 3.059 0.271 - 1TET C7 8 1.072 3.100 0.409 - 1TET C8 9 0.941 3.126 0.456 - 1TET C9 10 0.830 3.103 0.374 - 1TET O2 11 0.702 3.126 0.414 - 1TET C10 12 0.670 3.117 0.554 - 1TET C11 13 0.855 3.056 0.251 - 1TET C12 14 0.979 3.034 0.200 - 1TET C13 15 1.189 3.128 0.494 - 1TET C14 16 1.201 3.255 0.552 - 1TET C15 17 1.314 3.282 0.635 - 1TET C16 18 1.405 3.177 0.661 - 1TET C17 19 1.388 3.052 0.606 - 1TET C18 20 1.280 3.027 0.526 - 1TET C19 21 1.485 2.944 0.649 - 1TET N1 22 1.581 2.934 0.539 - 1TET C20 23 1.417 2.806 0.671 - 1TET C21 24 1.314 3.128 0.196 - 1TET C22 25 1.433 3.097 0.125 - 1TET H1 26 1.378 2.777 0.054 - 1TET H2 27 1.170 2.825 0.177 - 1TET H3 28 0.930 3.161 0.557 - 1TET H4 29 0.715 3.022 0.586 - 1TET H5 30 0.564 3.120 0.576 - 1TET H6 31 0.722 3.198 0.607 - 1TET H7 32 0.769 3.029 0.191 - 1TET H8 33 0.993 2.985 0.103 - 1TET H9 34 1.129 3.333 0.534 - 1TET H10 35 1.323 3.383 0.670 - 1TET H11 36 1.494 3.195 0.721 - 1TET H12 37 1.254 2.933 0.479 - 1TET H13 38 1.531 2.980 0.741 - 1TET H14 39 1.577 3.007 0.468 - 1TET H15 40 1.387 2.774 0.571 - 1TET H16 41 1.330 2.808 0.736 - 1TET H17 42 1.497 2.736 0.699 - 1TET H18 43 1.295 3.229 0.228 - 1TET H19 44 1.495 3.184 0.107 - 2TET C23 45 1.702 2.863 0.557 - 2TET O3 46 1.729 2.816 0.663 - 2TET C24 47 1.797 2.877 0.450 - 2TET C25 48 1.889 2.773 0.435 - 2TET C26 49 1.985 2.771 0.325 - 2TET C27 50 1.969 2.862 0.216 - 2TET C28 51 2.067 2.865 0.113 - 2TET C29 52 2.080 2.760 0.023 - 2TET C30 53 2.175 2.779 -0.077 - 2TET C31 54 2.254 2.899 -0.093 - 2TET O4 55 2.339 2.912 -0.196 - 2TET C32 56 2.403 2.792 -0.252 - 2TET C33 57 2.240 2.997 -0.002 - 2TET C34 58 2.143 2.981 0.100 - 2TET C35 59 1.999 2.638 0.026 - 2TET C36 60 2.076 2.513 0.028 - 2TET C37 61 2.009 2.392 0.039 - 2TET C38 62 1.869 2.387 0.043 - 2TET C39 63 1.796 2.506 0.037 - 2TET C40 64 1.859 2.630 0.028 - 2TET C41 65 1.645 2.498 0.054 - 2TET N2 66 1.585 2.550 -0.070 - 2TET C42 67 1.586 2.583 0.174 - 2TET C43 68 1.869 2.955 0.226 - 2TET C44 69 1.783 2.967 0.343 - 2TET H20 70 1.908 2.690 0.504 - 2TET H21 71 2.066 2.700 0.309 - 2TET H22 72 2.184 2.704 -0.155 - 2TET H23 73 2.502 2.820 -0.290 - 2TET H24 74 2.344 2.756 -0.336 - 2TET H25 75 2.419 2.710 -0.181 - 2TET H26 76 2.293 3.091 -0.003 - 2TET H27 77 2.131 3.063 0.170 - 2TET H28 78 2.184 2.521 0.032 - 2TET H29 79 2.060 2.296 0.040 - 2TET H30 80 1.815 2.293 0.053 - 2TET H31 81 1.800 2.721 0.024 - 2TET H32 82 1.619 2.392 0.062 - 2TET H33 83 1.579 2.652 -0.079 - 2TET H34 84 1.644 2.556 0.262 - 2TET H35 85 1.481 2.558 0.191 - 2TET H36 86 1.597 2.688 0.149 - 2TET H37 87 1.860 3.031 0.150 - 2TET H38 88 1.707 3.044 0.332 - 3TET C45 89 1.517 2.468 -0.157 - 3TET O5 90 1.516 2.345 -0.148 - 3TET C46 91 1.439 2.530 -0.267 - 3TET C47 92 1.464 2.657 -0.311 - 3TET C48 93 1.396 2.709 -0.422 - 3TET C49 94 1.301 2.634 -0.491 - 3TET C50 95 1.219 2.683 -0.602 - 3TET C51 96 1.268 2.766 -0.710 - 3TET C52 97 1.172 2.817 -0.798 - 3TET C53 98 1.039 2.797 -0.786 - 3TET O6 99 0.963 2.868 -0.877 - 3TET C54 100 0.835 2.909 -0.831 - 3TET C55 101 0.992 2.717 -0.688 - 3TET C56 102 1.074 2.656 -0.594 - 3TET C57 103 1.409 2.789 -0.727 - 3TET C58 104 1.492 2.678 -0.725 - 3TET C59 105 1.624 2.684 -0.747 - 3TET C60 106 1.676 2.819 -0.765 - 3TET C61 107 1.597 2.934 -0.784 - 3TET C62 108 1.462 2.914 -0.759 - 3TET C63 109 1.656 3.077 -0.793 - 3TET N3 110 1.634 3.136 -0.662 - 3TET C64 111 1.584 3.162 -0.892 - 3TET C65 112 1.279 2.504 -0.448 - 3TET C66 113 1.348 2.452 -0.341 - 3TET H39 114 1.542 2.724 -0.277 - 3TET H40 115 1.418 2.813 -0.447 - 3TET H41 116 1.204 2.880 -0.879 - 3TET H42 117 0.845 2.952 -0.731 - 3TET H43 118 0.763 2.828 -0.816 - 3TET H44 119 0.792 2.991 -0.890 - 3TET H45 120 0.888 2.688 -0.674 - 3TET H46 121 1.039 2.589 -0.516 - 3TET H47 122 1.452 2.579 -0.707 - 3TET H48 123 1.684 2.593 -0.752 - 3TET H49 124 1.783 2.823 -0.783 - 3TET H50 125 1.397 3.000 -0.766 - 3TET H51 126 1.764 3.070 -0.811 - 3TET H52 127 1.543 3.180 -0.645 - 3TET H53 128 1.642 3.254 -0.908 - 3TET H54 129 1.481 3.183 -0.861 - 3TET H55 130 1.575 3.107 -0.986 - 3TET H56 131 1.203 2.448 -0.503 - 3TET H57 132 1.314 2.356 -0.303 - 4TET C67 133 1.732 3.182 -0.575 - 4TET O7 134 1.851 3.183 -0.614 - 4TET C68 135 1.692 3.236 -0.438 - 4TET C69 136 1.774 3.327 -0.372 - 4TET C70 137 1.735 3.381 -0.247 - 4TET C71 138 1.615 3.344 -0.186 - 4TET C72 139 1.584 3.398 -0.052 - 4TET C73 140 1.456 3.451 -0.016 - 4TET C74 141 1.443 3.481 0.119 - 4TET C75 142 1.553 3.479 0.213 - 4TET O8 143 1.547 3.524 0.343 - 4TET C76 144 1.423 3.573 0.392 - 4TET C77 145 1.678 3.433 0.166 - 4TET C78 146 1.694 3.391 0.036 - 4TET C79 147 1.344 3.475 -0.113 - 4TET C80 148 1.211 3.446 -0.079 - 4TET C81 149 1.108 3.479 -0.163 - 4TET C82 150 1.134 3.536 -0.287 - 4TET C83 151 1.269 3.558 -0.331 - 4TET C84 152 1.370 3.533 -0.232 - 4TET C85 153 1.300 3.608 -0.473 - 4TET N4 154 1.378 3.501 -0.543 - 4TET C86 155 1.383 3.737 -0.480 - 4TET C87 156 1.532 3.251 -0.250 - 4TET C88 157 1.566 3.203 -0.374 - 4TET H58 158 1.868 3.361 -0.414 - 4TET H59 159 1.801 3.452 -0.199 - 4TET H60 160 1.351 3.525 0.153 - 4TET H61 161 1.343 3.500 0.376 - 4TET H62 162 1.391 3.666 0.344 - 4TET H63 163 1.436 3.590 0.498 - 4TET H64 164 1.763 3.431 0.234 - 4TET H65 165 1.793 3.357 0.007 - 4TET H66 166 1.175 3.395 0.010 - 4TET H67 167 1.006 3.445 -0.145 - 4TET H68 168 1.054 3.553 -0.359 - 4TET H69 169 1.471 3.554 -0.265 - 4TET H70 170 1.211 3.637 -0.530 - 4TET H71 171 1.478 3.496 -0.532 - 4TET H72 172 1.341 3.811 -0.411 - 4TET H73 173 1.386 3.783 -0.579 - 4TET H74 174 1.485 3.728 -0.442 - 4TET H75 175 1.438 3.232 -0.198 - 4TET H76 176 1.500 3.135 -0.427 - 5CAP C89 177 1.786 3.026 -0.115 - 5CAP O9 178 1.680 3.036 -0.014 - 5CAP H77 179 1.840 2.931 -0.116 - 5CAP H78 180 1.862 3.101 -0.095 - 5CAP H79 181 1.750 3.046 -0.217 - 6CAP C90 182 1.140 3.205 -0.732 - 6CAP C91 183 1.113 3.250 -0.590 - 6CAP C92 184 1.152 3.142 -0.496 - 6CAP C93 185 0.973 3.289 -0.563 - 6CAP O10 186 1.184 3.374 -0.570 - 6CAP C94 187 1.319 3.385 -0.572 - 6CAP O11 188 1.397 3.296 -0.611 - 6CAP H80 189 1.243 3.168 -0.735 - 6CAP H81 190 1.119 3.288 -0.800 - 6CAP H82 191 1.062 3.133 -0.758 - 6CAP H83 192 1.084 3.058 -0.505 - 6CAP H84 193 1.142 3.181 -0.394 - 6CAP H85 194 1.257 3.113 -0.507 - 6CAP H86 195 0.950 3.387 -0.607 - 6CAP H87 196 0.895 3.219 -0.591 - 6CAP H88 197 0.961 3.314 -0.458 - 4.35011 4.35011 4.35011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218000.0 - 197 - 1TET C1 1 1.310 3.090 0.704 - 1TET O1 2 1.282 3.187 0.629 - 1TET C2 3 1.268 2.953 0.667 - 1TET C3 4 1.197 2.925 0.549 - 1TET C4 5 1.140 2.797 0.526 - 1TET C5 6 1.163 2.689 0.611 - 1TET C6 7 1.108 2.559 0.582 - 1TET C7 8 1.186 2.436 0.596 - 1TET C8 9 1.122 2.316 0.576 - 1TET C9 10 0.991 2.304 0.525 - 1TET O2 11 0.943 2.178 0.487 - 1TET C10 12 0.830 2.167 0.405 - 1TET C11 13 0.916 2.425 0.519 - 1TET C12 14 0.972 2.546 0.540 - 1TET C13 15 1.326 2.443 0.631 - 1TET C14 16 1.372 2.389 0.753 - 1TET C15 17 1.506 2.397 0.782 - 1TET C16 18 1.593 2.472 0.695 - 1TET C17 19 1.547 2.518 0.575 - 1TET C18 20 1.411 2.503 0.545 - 1TET C19 21 1.647 2.581 0.480 - 1TET N1 22 1.623 2.726 0.473 - 1TET C20 23 1.637 2.517 0.345 - 1TET C21 24 1.226 2.721 0.729 - 1TET C22 25 1.282 2.848 0.752 - 1TET H1 26 1.169 3.008 0.484 - 1TET H2 27 1.084 2.793 0.432 - 1TET H3 28 1.182 2.227 0.593 - 1TET H4 29 0.741 2.193 0.463 - 1TET H5 30 0.814 2.067 0.365 - 1TET H6 31 0.833 2.236 0.319 - 1TET H7 32 0.809 2.421 0.502 - 1TET H8 33 0.915 2.638 0.529 - 1TET H9 34 1.301 2.340 0.818 - 1TET H10 35 1.548 2.359 0.874 - 1TET H11 36 1.693 2.491 0.736 - 1TET H12 37 1.371 2.543 0.451 - 1TET H13 38 1.747 2.556 0.519 - 1TET H14 39 1.538 2.758 0.519 - 1TET H15 40 1.678 2.415 0.345 - 1TET H16 41 1.691 2.583 0.277 - 1TET H17 42 1.533 2.507 0.313 - 1TET H18 43 1.257 2.647 0.803 - 1TET H19 44 1.321 2.856 0.853 - 2TET C23 45 1.719 2.816 0.449 - 2TET O3 46 1.834 2.776 0.428 - 2TET C24 47 1.690 2.954 0.420 - 2TET C25 48 1.792 3.045 0.373 - 2TET C26 49 1.768 3.179 0.346 - 2TET C27 50 1.637 3.227 0.372 - 2TET C28 51 1.598 3.368 0.354 - 2TET C29 52 1.642 3.442 0.239 - 2TET C30 53 1.616 3.575 0.236 - 2TET C31 54 1.545 3.646 0.331 - 2TET O4 55 1.523 3.784 0.307 - 2TET C32 56 1.425 3.851 0.387 - 2TET C33 57 1.493 3.575 0.447 - 2TET C34 58 1.522 3.435 0.459 - 2TET C35 59 1.709 3.377 0.125 - 2TET C36 60 1.803 3.447 0.051 - 2TET C37 61 1.867 3.387 -0.058 - 2TET C38 62 1.824 3.259 -0.105 - 2TET C39 63 1.722 3.197 -0.039 - 2TET C40 64 1.663 3.254 0.073 - 2TET C41 65 1.673 3.059 -0.092 - 2TET N2 66 1.535 3.070 -0.126 - 2TET C42 67 1.693 2.946 0.016 - 2TET C43 68 1.541 3.137 0.418 - 2TET C44 69 1.563 3.005 0.442 - 2TET H20 70 1.896 3.020 0.358 - 2TET H21 71 1.848 3.249 0.319 - 2TET H22 72 1.660 3.641 0.161 - 2TET H23 73 1.464 3.857 0.490 - 2TET H24 74 1.335 3.789 0.380 - 2TET H25 75 1.399 3.950 0.349 - 2TET H26 76 1.452 3.631 0.531 - 2TET H27 77 1.492 3.381 0.548 - 2TET H28 78 1.824 3.552 0.069 - 2TET H29 79 1.944 3.445 -0.109 - 2TET H30 80 1.881 3.204 -0.179 - 2TET H31 81 1.577 3.210 0.122 - 2TET H32 82 1.736 3.034 -0.178 - 2TET H33 83 1.485 3.148 -0.086 - 2TET H34 84 1.699 2.850 -0.035 - 2TET H35 85 1.612 2.944 0.090 - 2TET H36 86 1.786 2.968 0.070 - 2TET H37 87 1.441 3.177 0.428 - 2TET H38 88 1.482 2.945 0.483 - 3TET C45 89 1.481 2.997 -0.231 - 3TET O5 90 1.547 2.907 -0.284 - 3TET C46 91 1.332 3.007 -0.253 - 3TET C47 92 1.259 3.091 -0.175 - 3TET C48 93 1.118 3.102 -0.196 - 3TET C49 94 1.050 3.033 -0.301 - 3TET C50 95 0.903 3.051 -0.320 - 3TET C51 96 0.842 3.058 -0.445 - 3TET C52 97 0.704 3.066 -0.458 - 3TET C53 98 0.625 3.065 -0.344 - 3TET O6 99 0.494 3.060 -0.374 - 3TET C54 100 0.400 3.037 -0.273 - 3TET C55 101 0.684 3.057 -0.221 - 3TET C56 102 0.819 3.052 -0.204 - 3TET C57 103 0.918 3.078 -0.563 - 3TET C58 104 0.885 3.003 -0.678 - 3TET C59 105 0.958 3.023 -0.797 - 3TET C60 106 1.064 3.116 -0.801 - 3TET C61 107 1.094 3.197 -0.693 - 3TET C62 108 1.022 3.173 -0.575 - 3TET C63 109 1.213 3.299 -0.709 - 3TET N3 110 1.331 3.217 -0.679 - 3TET C64 111 1.204 3.421 -0.619 - 3TET C65 112 1.126 2.948 -0.377 - 3TET C66 113 1.263 2.931 -0.347 - 3TET H39 114 1.304 3.148 -0.094 - 3TET H40 115 1.066 3.160 -0.121 - 3TET H41 116 0.665 3.065 -0.559 - 3TET H42 117 0.403 3.105 -0.188 - 3TET H43 118 0.399 2.934 -0.238 - 3TET H44 119 0.304 3.054 -0.322 - 3TET H45 120 0.616 3.046 -0.136 - 3TET H46 121 0.858 3.029 -0.107 - 3TET H47 122 0.805 2.930 -0.672 - 3TET H48 123 0.946 2.959 -0.885 - 3TET H49 124 1.123 3.136 -0.890 - 3TET H50 125 1.040 3.228 -0.483 - 3TET H51 126 1.212 3.342 -0.809 - 3TET H52 127 1.334 3.170 -0.589 - 3TET H53 128 1.116 3.477 -0.653 - 3TET H54 129 1.294 3.482 -0.618 - 3TET H55 130 1.184 3.398 -0.515 - 3TET H56 131 1.075 2.894 -0.456 - 3TET H57 132 1.326 2.866 -0.406 - 4TET C67 133 1.428 3.179 -0.769 - 4TET O7 134 1.414 3.225 -0.880 - 4TET C68 135 1.533 3.077 -0.748 - 4TET C69 136 1.610 3.037 -0.858 - 4TET C70 137 1.701 2.934 -0.847 - 4TET C71 138 1.733 2.873 -0.724 - 4TET C72 139 1.831 2.765 -0.713 - 4TET C73 140 1.950 2.776 -0.631 - 4TET C74 141 2.047 2.677 -0.630 - 4TET C75 142 2.029 2.557 -0.705 - 4TET O8 143 2.116 2.449 -0.701 - 4TET C76 144 2.233 2.452 -0.620 - 4TET C77 145 1.921 2.552 -0.789 - 4TET C78 146 1.829 2.650 -0.799 - 4TET C79 147 1.989 2.904 -0.564 - 4TET C80 148 2.031 2.901 -0.432 - 4TET C81 149 2.072 3.021 -0.369 - 4TET C82 150 2.060 3.145 -0.431 - 4TET C83 151 2.014 3.156 -0.565 - 4TET C84 152 1.980 3.032 -0.628 - 4TET C85 153 2.013 3.286 -0.637 - 4TET N4 154 1.888 3.314 -0.709 - 4TET C86 155 2.123 3.290 -0.740 - 4TET C87 156 1.671 2.928 -0.612 - 4TET C88 157 1.566 3.020 -0.621 - 4TET H58 158 1.589 3.075 -0.957 - 4TET H59 159 1.752 2.900 -0.936 - 4TET H60 160 2.143 2.686 -0.579 - 4TET H61 161 2.306 2.529 -0.652 - 4TET H62 162 2.275 2.351 -0.623 - 4TET H63 163 2.217 2.475 -0.513 - 4TET H64 164 1.906 2.459 -0.844 - 4TET H65 165 1.756 2.632 -0.878 - 4TET H66 166 2.043 2.805 -0.382 - 4TET H67 167 2.104 3.015 -0.266 - 4TET H68 168 2.088 3.239 -0.384 - 4TET H69 169 1.951 3.031 -0.733 - 4TET H70 170 2.025 3.367 -0.565 - 4TET H71 171 1.814 3.243 -0.716 - 4TET H72 172 2.113 3.213 -0.817 - 4TET H73 173 2.212 3.250 -0.691 - 4TET H74 174 2.139 3.387 -0.787 - 4TET H75 175 1.686 2.883 -0.514 - 4TET H76 176 1.509 3.045 -0.532 - 5CAP C89 177 1.437 3.219 0.856 - 5CAP O9 178 1.380 3.096 0.818 - 5CAP H77 179 1.359 3.298 0.858 - 5CAP H78 180 1.518 3.250 0.789 - 5CAP H79 181 1.483 3.221 0.955 - 6CAP C90 182 1.579 3.523 -0.982 - 6CAP C91 183 1.677 3.560 -0.874 - 6CAP C92 184 1.590 3.595 -0.757 - 6CAP C93 185 1.762 3.681 -0.920 - 6CAP O10 186 1.752 3.441 -0.848 - 6CAP C94 187 1.856 3.438 -0.760 - 6CAP O11 188 1.914 3.535 -0.721 - 6CAP H80 189 1.637 3.501 -1.072 - 6CAP H81 190 1.516 3.609 -1.007 - 6CAP H82 191 1.514 3.444 -0.945 - 6CAP H83 192 1.652 3.640 -0.679 - 6CAP H84 193 1.534 3.510 -0.719 - 6CAP H85 194 1.512 3.670 -0.777 - 6CAP H86 195 1.863 3.655 -0.955 - 6CAP H87 196 1.712 3.737 -0.999 - 6CAP H88 197 1.777 3.747 -0.833 - 4.35433 4.35433 4.35433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220000.0 - 197 - 1TET C1 1 0.723 2.577 0.193 - 1TET O1 2 0.613 2.601 0.236 - 1TET C2 3 0.826 2.683 0.194 - 1TET C3 4 0.803 2.810 0.248 - 1TET C4 5 0.911 2.901 0.250 - 1TET C5 6 1.040 2.870 0.197 - 1TET C6 7 1.152 2.960 0.209 - 1TET C7 8 1.276 2.925 0.265 - 1TET C8 9 1.381 3.020 0.276 - 1TET C9 10 1.375 3.148 0.217 - 1TET O2 11 1.479 3.233 0.232 - 1TET C10 12 1.450 3.371 0.217 - 1TET C11 13 1.250 3.178 0.162 - 1TET C12 14 1.145 3.087 0.150 - 1TET C13 15 1.297 2.788 0.313 - 1TET C14 16 1.226 2.726 0.417 - 1TET C15 17 1.253 2.594 0.447 - 1TET C16 18 1.341 2.514 0.375 - 1TET C17 19 1.415 2.571 0.266 - 1TET C18 20 1.398 2.706 0.242 - 1TET C19 21 1.510 2.484 0.186 - 1TET N1 22 1.642 2.545 0.185 - 1TET C20 23 1.462 2.471 0.042 - 1TET C21 24 1.052 2.750 0.123 - 1TET C22 25 0.947 2.654 0.125 - 1TET H1 26 0.710 2.828 0.303 - 1TET H2 27 0.904 2.995 0.303 - 1TET H3 28 1.470 2.985 0.326 - 1TET H4 29 1.534 3.432 0.252 - 1TET H5 30 1.358 3.403 0.266 - 1TET H6 31 1.432 3.395 0.112 - 1TET H7 32 1.232 3.279 0.127 - 1TET H8 33 1.055 3.119 0.099 - 1TET H9 34 1.154 2.785 0.475 - 1TET H10 35 1.194 2.542 0.521 - 1TET H11 36 1.358 2.413 0.408 - 1TET H12 37 1.454 2.748 0.159 - 1TET H13 38 1.515 2.390 0.239 - 1TET H14 39 1.665 2.605 0.106 - 1TET H15 40 1.474 2.564 -0.014 - 1TET H16 41 1.356 2.445 0.039 - 1TET H17 42 1.519 2.396 -0.014 - 1TET H18 43 1.145 2.725 0.072 - 1TET H19 44 0.970 2.556 0.086 - 2TET C23 45 1.738 2.540 0.284 - 2TET O3 46 1.710 2.502 0.396 - 2TET C24 47 1.880 2.567 0.253 - 2TET C25 48 1.923 2.590 0.124 - 2TET C26 49 2.053 2.626 0.089 - 2TET C27 50 2.143 2.657 0.194 - 2TET C28 51 2.268 2.716 0.154 - 2TET C29 52 2.289 2.822 0.060 - 2TET C30 53 2.418 2.864 0.025 - 2TET C31 54 2.533 2.809 0.079 - 2TET O4 55 2.658 2.844 0.039 - 2TET C32 56 2.680 2.886 -0.099 - 2TET C33 57 2.519 2.703 0.173 - 2TET C34 58 2.390 2.656 0.207 - 2TET C35 59 2.170 2.891 0.002 - 2TET C36 60 2.164 2.930 -0.135 - 2TET C37 61 2.044 2.978 -0.197 - 2TET C38 62 1.936 3.008 -0.120 - 2TET C39 63 1.933 2.971 0.016 - 2TET C40 64 2.051 2.916 0.074 - 2TET C41 65 1.808 3.017 0.099 - 2TET N2 66 1.683 3.009 0.024 - 2TET C42 67 1.839 3.163 0.127 - 2TET C43 68 2.106 2.624 0.322 - 2TET C44 69 1.980 2.574 0.354 - 2TET H20 70 1.858 2.585 0.038 - 2TET H21 71 2.090 2.648 -0.011 - 2TET H22 72 2.422 2.949 -0.042 - 2TET H23 73 2.781 2.851 -0.118 - 2TET H24 74 2.669 2.993 -0.117 - 2TET H25 75 2.619 2.833 -0.173 - 2TET H26 76 2.610 2.660 0.214 - 2TET H27 77 2.386 2.579 0.282 - 2TET H28 78 2.251 2.914 -0.196 - 2TET H29 79 2.040 2.996 -0.304 - 2TET H30 80 1.847 3.050 -0.165 - 2TET H31 81 2.057 2.893 0.181 - 2TET H32 82 1.804 2.955 0.190 - 2TET H33 83 1.642 3.099 -0.004 - 2TET H34 84 1.762 3.204 0.193 - 2TET H35 85 1.836 3.226 0.038 - 2TET H36 86 1.936 3.186 0.173 - 2TET H37 87 2.173 2.644 0.405 - 2TET H38 88 1.949 2.554 0.456 - 3TET C45 89 1.617 2.893 -0.021 - 3TET O5 90 1.674 2.788 0.011 - 3TET C46 91 1.498 2.896 -0.105 - 3TET C47 92 1.467 2.785 -0.189 - 3TET C48 93 1.352 2.787 -0.269 - 3TET C49 94 1.261 2.893 -0.263 - 3TET C50 95 1.127 2.896 -0.336 - 3TET C51 96 1.116 2.858 -0.476 - 3TET C52 97 0.983 2.855 -0.529 - 3TET C53 98 0.867 2.881 -0.458 - 3TET O6 99 0.745 2.868 -0.518 - 3TET C54 100 0.630 2.903 -0.443 - 3TET C55 101 0.887 2.932 -0.329 - 3TET C56 102 1.015 2.950 -0.267 - 3TET C57 103 1.229 2.815 -0.556 - 3TET C58 104 1.228 2.698 -0.627 - 3TET C59 105 1.343 2.655 -0.699 - 3TET C60 106 1.457 2.740 -0.699 - 3TET C61 107 1.458 2.861 -0.624 - 3TET C62 108 1.342 2.895 -0.553 - 3TET C63 109 1.583 2.953 -0.631 - 3TET N3 110 1.573 3.055 -0.523 - 3TET C64 111 1.594 3.021 -0.768 - 3TET C65 112 1.292 2.999 -0.182 - 3TET C66 113 1.405 3.001 -0.104 - 3TET H39 114 1.539 2.703 -0.198 - 3TET H40 115 1.342 2.701 -0.335 - 3TET H41 116 0.973 2.826 -0.634 - 3TET H42 117 0.535 2.869 -0.487 - 3TET H43 118 0.633 3.010 -0.420 - 3TET H44 119 0.626 2.848 -0.348 - 3TET H45 120 0.810 2.962 -0.259 - 3TET H46 121 1.014 2.981 -0.163 - 3TET H47 122 1.136 2.644 -0.642 - 3TET H48 123 1.344 2.567 -0.763 - 3TET H49 124 1.541 2.708 -0.760 - 3TET H50 125 1.335 2.987 -0.495 - 3TET H51 126 1.671 2.892 -0.612 - 3TET H52 127 1.482 3.097 -0.507 - 3TET H53 128 1.675 3.094 -0.772 - 3TET H54 129 1.501 3.076 -0.788 - 3TET H55 130 1.615 2.953 -0.850 - 3TET H56 131 1.236 3.093 -0.184 - 3TET H57 132 1.428 3.092 -0.048 - 4TET C67 133 1.674 3.095 -0.441 - 4TET O7 134 1.782 3.047 -0.454 - 4TET C68 135 1.656 3.210 -0.352 - 4TET C69 136 1.767 3.274 -0.294 - 4TET C70 137 1.749 3.375 -0.205 - 4TET C71 138 1.621 3.416 -0.161 - 4TET C72 139 1.594 3.526 -0.066 - 4TET C73 140 1.481 3.614 -0.057 - 4TET C74 141 1.471 3.704 0.051 - 4TET C75 142 1.550 3.704 0.164 - 4TET O8 143 1.537 3.804 0.261 - 4TET C76 144 1.608 3.801 0.384 - 4TET C77 145 1.669 3.627 0.155 - 4TET C78 146 1.689 3.544 0.041 - 4TET C79 147 1.385 3.621 -0.167 - 4TET C80 148 1.248 3.651 -0.132 - 4TET C81 149 1.147 3.675 -0.231 - 4TET C82 150 1.188 3.667 -0.366 - 4TET C83 151 1.319 3.634 -0.400 - 4TET C84 152 1.416 3.613 -0.302 - 4TET C85 153 1.357 3.601 -0.540 - 4TET N4 154 1.387 3.457 -0.539 - 4TET C86 155 1.474 3.682 -0.588 - 4TET C87 156 1.512 3.338 -0.207 - 4TET C88 157 1.531 3.241 -0.307 - 4TET H58 158 1.864 3.253 -0.336 - 4TET H59 159 1.839 3.432 -0.184 - 4TET H60 160 1.391 3.777 0.050 - 4TET H61 161 1.714 3.823 0.371 - 4TET H62 162 1.591 3.704 0.432 - 4TET H63 163 1.573 3.875 0.458 - 4TET H64 164 1.730 3.639 0.244 - 4TET H65 165 1.774 3.477 0.049 - 4TET H66 166 1.221 3.657 -0.027 - 4TET H67 167 1.042 3.696 -0.207 - 4TET H68 168 1.112 3.685 -0.440 - 4TET H69 169 1.515 3.588 -0.340 - 4TET H70 170 1.282 3.625 -0.614 - 4TET H71 171 1.438 3.423 -0.459 - 4TET H72 172 1.454 3.788 -0.569 - 4TET H73 173 1.479 3.667 -0.696 - 4TET H74 174 1.572 3.654 -0.548 - 4TET H75 175 1.409 3.353 -0.177 - 4TET H76 176 1.448 3.178 -0.339 - 5CAP C89 177 0.653 2.354 0.150 - 5CAP O9 178 0.758 2.456 0.142 - 5CAP H77 179 0.613 2.354 0.252 - 5CAP H78 180 0.691 2.254 0.127 - 5CAP H79 181 0.579 2.385 0.075 - 6CAP C90 182 1.101 3.164 -0.739 - 6CAP C91 183 1.080 3.283 -0.647 - 6CAP C92 184 1.029 3.243 -0.503 - 6CAP C93 185 0.968 3.359 -0.701 - 6CAP O10 186 1.193 3.373 -0.654 - 6CAP C94 187 1.312 3.355 -0.587 - 6CAP O11 188 1.370 3.250 -0.575 - 6CAP H80 189 1.114 3.201 -0.841 - 6CAP H81 190 1.015 3.097 -0.733 - 6CAP H82 191 1.185 3.101 -0.706 - 6CAP H83 192 0.948 3.170 -0.510 - 6CAP H84 193 0.996 3.330 -0.445 - 6CAP H85 194 1.111 3.200 -0.445 - 6CAP H86 195 0.988 3.390 -0.804 - 6CAP H87 196 0.883 3.291 -0.707 - 6CAP H88 197 0.936 3.447 -0.646 - 4.34132 4.34132 4.34132 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224000.0 - 197 - 1TET C1 1 1.560 2.939 0.025 - 1TET O1 2 1.535 2.830 -0.032 - 1TET C2 3 1.459 2.985 0.131 - 1TET C3 4 1.327 2.923 0.146 - 1TET C4 5 1.226 2.977 0.226 - 1TET C5 6 1.254 3.085 0.310 - 1TET C6 7 1.162 3.150 0.397 - 1TET C7 8 1.195 3.192 0.530 - 1TET C8 9 1.103 3.265 0.607 - 1TET C9 10 0.973 3.291 0.549 - 1TET O2 11 0.870 3.353 0.616 - 1TET C10 12 0.861 3.339 0.765 - 1TET C11 13 0.947 3.246 0.422 - 1TET C12 14 1.033 3.172 0.345 - 1TET C13 15 1.312 3.157 0.606 - 1TET C14 16 1.387 3.259 0.678 - 1TET C15 17 1.502 3.219 0.757 - 1TET C16 18 1.545 3.094 0.754 - 1TET C17 19 1.476 2.994 0.685 - 1TET C18 20 1.357 3.028 0.612 - 1TET C19 21 1.520 2.850 0.689 - 1TET N1 22 1.583 2.827 0.560 - 1TET C20 23 1.413 2.747 0.723 - 1TET C21 24 1.389 3.138 0.304 - 1TET C22 25 1.486 3.098 0.206 - 1TET H1 26 1.299 2.832 0.094 - 1TET H2 27 1.130 2.927 0.224 - 1TET H3 28 1.131 3.311 0.702 - 1TET H4 29 0.760 3.362 0.796 - 1TET H5 30 0.927 3.414 0.811 - 1TET H6 31 0.875 3.240 0.810 - 1TET H7 32 0.850 3.265 0.376 - 1TET H8 33 1.003 3.152 0.243 - 1TET H9 34 1.360 3.363 0.669 - 1TET H10 35 1.547 3.302 0.811 - 1TET H11 36 1.639 3.078 0.807 - 1TET H12 37 1.294 2.953 0.565 - 1TET H13 38 1.600 2.838 0.762 - 1TET H14 39 1.556 2.890 0.484 - 1TET H15 40 1.451 2.645 0.720 - 1TET H16 41 1.326 2.752 0.657 - 1TET H17 42 1.383 2.768 0.826 - 1TET H18 43 1.410 3.228 0.361 - 1TET H19 44 1.573 3.162 0.194 - 2TET C23 45 1.682 2.738 0.539 - 2TET O3 46 1.720 2.665 0.635 - 2TET C24 47 1.764 2.746 0.415 - 2TET C25 48 1.855 2.642 0.386 - 2TET C26 49 1.951 2.663 0.283 - 2TET C27 50 1.940 2.774 0.203 - 2TET C28 51 2.025 2.794 0.087 - 2TET C29 52 2.036 2.702 -0.019 - 2TET C30 53 2.123 2.726 -0.127 - 2TET C31 54 2.206 2.840 -0.131 - 2TET O4 55 2.291 2.863 -0.233 - 2TET C32 56 2.406 2.771 -0.241 - 2TET C33 57 2.192 2.931 -0.032 - 2TET C34 58 2.104 2.916 0.080 - 2TET C35 59 1.964 2.569 -0.028 - 2TET C36 60 2.034 2.453 -0.045 - 2TET C37 61 1.963 2.332 -0.054 - 2TET C38 62 1.826 2.330 -0.030 - 2TET C39 63 1.753 2.449 -0.005 - 2TET C40 64 1.827 2.568 -0.009 - 2TET C41 65 1.605 2.451 0.026 - 2TET N2 66 1.523 2.511 -0.076 - 2TET C42 67 1.585 2.529 0.161 - 2TET C43 68 1.850 2.878 0.236 - 2TET C44 69 1.759 2.859 0.339 - 2TET H20 70 1.853 2.548 0.440 - 2TET H21 71 2.026 2.588 0.263 - 2TET H22 72 2.127 2.659 -0.212 - 2TET H23 73 2.374 2.678 -0.287 - 2TET H24 74 2.455 2.753 -0.145 - 2TET H25 75 2.481 2.816 -0.307 - 2TET H26 76 2.251 3.022 -0.039 - 2TET H27 77 2.100 2.998 0.153 - 2TET H28 78 2.139 2.447 -0.071 - 2TET H29 79 2.008 2.235 -0.068 - 2TET H30 80 1.778 2.233 -0.028 - 2TET H31 81 1.768 2.658 0.006 - 2TET H32 82 1.571 2.353 0.059 - 2TET H33 83 1.545 2.609 -0.089 - 2TET H34 84 1.637 2.483 0.245 - 2TET H35 85 1.478 2.526 0.184 - 2TET H36 86 1.624 2.632 0.161 - 2TET H37 87 1.844 2.972 0.183 - 2TET H38 88 1.685 2.936 0.360 - 3TET C45 89 1.465 2.448 -0.179 - 3TET O5 90 1.460 2.323 -0.176 - 3TET C46 91 1.409 2.516 -0.304 - 3TET C47 92 1.425 2.657 -0.327 - 3TET C48 93 1.368 2.717 -0.437 - 3TET C49 94 1.297 2.637 -0.535 - 3TET C50 95 1.239 2.694 -0.660 - 3TET C51 96 1.300 2.785 -0.744 - 3TET C52 97 1.232 2.840 -0.857 - 3TET C53 98 1.102 2.794 -0.888 - 3TET O6 99 1.029 2.834 -0.997 - 3TET C54 100 1.100 2.864 -1.114 - 3TET C55 101 1.038 2.704 -0.804 - 3TET C56 102 1.109 2.652 -0.688 - 3TET C57 103 1.439 2.827 -0.731 - 3TET C58 104 1.537 2.730 -0.726 - 3TET C59 105 1.669 2.764 -0.715 - 3TET C60 106 1.707 2.896 -0.725 - 3TET C61 107 1.612 3.001 -0.732 - 3TET C62 108 1.479 2.961 -0.732 - 3TET C63 109 1.657 3.146 -0.730 - 3TET N3 110 1.608 3.213 -0.611 - 3TET C64 111 1.622 3.233 -0.856 - 3TET C65 112 1.284 2.495 -0.513 - 3TET C66 113 1.342 2.442 -0.401 - 3TET H39 114 1.485 2.723 -0.264 - 3TET H40 115 1.367 2.825 -0.455 - 3TET H41 116 1.280 2.921 -0.909 - 3TET H42 117 1.172 2.943 -1.098 - 3TET H43 118 1.031 2.895 -1.194 - 3TET H44 119 1.151 2.775 -1.152 - 3TET H45 120 0.936 2.672 -0.823 - 3TET H46 121 1.054 2.579 -0.629 - 3TET H47 122 1.522 2.622 -0.732 - 3TET H48 123 1.742 2.684 -0.705 - 3TET H49 124 1.813 2.917 -0.730 - 3TET H50 125 1.407 3.042 -0.729 - 3TET H51 126 1.766 3.139 -0.734 - 3TET H52 127 1.508 3.205 -0.594 - 3TET H53 128 1.621 3.168 -0.944 - 3TET H54 129 1.685 3.320 -0.873 - 3TET H55 130 1.521 3.274 -0.851 - 3TET H56 131 1.239 2.431 -0.588 - 3TET H57 132 1.333 2.335 -0.392 - 4TET C67 133 1.665 3.316 -0.545 - 4TET O7 134 1.759 3.374 -0.595 - 4TET C68 135 1.622 3.351 -0.415 - 4TET C69 136 1.658 3.470 -0.343 - 4TET C70 137 1.629 3.490 -0.208 - 4TET C71 138 1.557 3.396 -0.140 - 4TET C72 139 1.519 3.423 -0.003 - 4TET C73 140 1.381 3.433 0.039 - 4TET C74 141 1.355 3.461 0.170 - 4TET C75 142 1.465 3.481 0.266 - 4TET O8 143 1.448 3.501 0.404 - 4TET C76 144 1.334 3.572 0.446 - 4TET C77 145 1.592 3.477 0.218 - 4TET C78 146 1.624 3.457 0.082 - 4TET C79 147 1.266 3.410 -0.050 - 4TET C80 148 1.175 3.318 0.001 - 4TET C81 149 1.071 3.275 -0.076 - 4TET C82 150 1.049 3.335 -0.202 - 4TET C83 151 1.140 3.426 -0.260 - 4TET C84 152 1.247 3.467 -0.181 - 4TET C85 153 1.138 3.468 -0.408 - 4TET N4 154 1.247 3.399 -0.468 - 4TET C86 155 1.159 3.618 -0.436 - 4TET C87 156 1.508 3.283 -0.208 - 4TET C88 157 1.542 3.256 -0.342 - 4TET H58 158 1.712 3.546 -0.399 - 4TET H59 159 1.661 3.580 -0.157 - 4TET H60 160 1.250 3.471 0.199 - 4TET H61 161 1.259 3.496 0.469 - 4TET H62 162 1.297 3.638 0.367 - 4TET H63 163 1.346 3.630 0.539 - 4TET H64 164 1.671 3.483 0.291 - 4TET H65 165 1.726 3.455 0.045 - 4TET H66 166 1.186 3.271 0.098 - 4TET H67 167 1.016 3.188 -0.042 - 4TET H68 168 0.964 3.302 -0.262 - 4TET H69 169 1.322 3.530 -0.227 - 4TET H70 170 1.041 3.439 -0.449 - 4TET H71 171 1.317 3.364 -0.402 - 4TET H72 172 1.250 3.663 -0.396 - 4TET H73 173 1.076 3.676 -0.395 - 4TET H74 174 1.160 3.630 -0.545 - 4TET H75 175 1.443 3.208 -0.165 - 4TET H76 176 1.520 3.158 -0.383 - 5CAP C89 177 1.745 2.988 -0.121 - 5CAP O9 178 1.662 3.020 -0.007 - 5CAP H77 179 1.778 2.883 -0.125 - 5CAP H78 180 1.838 3.044 -0.113 - 5CAP H79 181 1.695 3.005 -0.216 - 6CAP C90 182 1.245 3.436 -0.881 - 6CAP C91 183 1.142 3.349 -0.814 - 6CAP C92 184 1.155 3.199 -0.854 - 6CAP C93 185 1.017 3.392 -0.869 - 6CAP O10 186 1.142 3.380 -0.678 - 6CAP C94 187 1.239 3.340 -0.593 - 6CAP O11 188 1.334 3.269 -0.617 - 6CAP H80 189 1.248 3.419 -0.990 - 6CAP H81 190 1.347 3.430 -0.842 - 6CAP H82 191 1.220 3.541 -0.863 - 6CAP H83 192 1.151 3.193 -0.963 - 6CAP H84 193 1.078 3.132 -0.812 - 6CAP H85 194 1.250 3.156 -0.820 - 6CAP H86 195 1.010 3.375 -0.977 - 6CAP H87 196 0.935 3.338 -0.820 - 6CAP H88 197 1.005 3.500 -0.856 - 4.35492 4.35492 4.35492 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230000.0 - 197 - 1TET C1 1 1.021 2.589 0.024 - 1TET O1 2 0.938 2.523 0.082 - 1TET C2 3 1.024 2.730 0.056 - 1TET C3 4 0.982 2.780 0.179 - 1TET C4 5 0.994 2.918 0.213 - 1TET C5 6 1.045 3.009 0.123 - 1TET C6 7 1.069 3.159 0.161 - 1TET C7 8 1.126 3.188 0.281 - 1TET C8 9 1.122 3.318 0.315 - 1TET C9 10 1.071 3.423 0.240 - 1TET O2 11 1.084 3.552 0.283 - 1TET C10 12 1.039 3.653 0.192 - 1TET C11 13 1.004 3.389 0.119 - 1TET C12 14 1.004 3.250 0.081 - 1TET C13 15 1.197 3.094 0.372 - 1TET C14 16 1.180 3.104 0.508 - 1TET C15 17 1.264 3.028 0.591 - 1TET C16 18 1.348 2.927 0.536 - 1TET C17 19 1.356 2.903 0.400 - 1TET C18 20 1.284 2.992 0.319 - 1TET C19 21 1.440 2.785 0.358 - 1TET N1 22 1.556 2.825 0.283 - 1TET C20 23 1.349 2.698 0.270 - 1TET C21 24 1.070 2.966 -0.008 - 1TET C22 25 1.074 2.826 -0.033 - 1TET H1 26 0.933 2.724 0.258 - 1TET H2 27 0.963 2.954 0.310 - 1TET H3 28 1.179 3.346 0.403 - 1TET H4 29 0.933 3.646 0.169 - 1TET H5 30 1.097 3.651 0.098 - 1TET H6 31 1.056 3.747 0.246 - 1TET H7 32 0.963 3.466 0.053 - 1TET H8 33 0.951 3.220 -0.008 - 1TET H9 34 1.104 3.169 0.550 - 1TET H10 35 1.263 3.025 0.699 - 1TET H11 36 1.396 2.855 0.602 - 1TET H12 37 1.285 2.988 0.211 - 1TET H13 38 1.467 2.725 0.445 - 1TET H14 39 1.541 2.870 0.192 - 1TET H15 40 1.406 2.609 0.245 - 1TET H16 41 1.321 2.751 0.178 - 1TET H17 42 1.256 2.678 0.324 - 1TET H18 43 1.109 3.032 -0.084 - 1TET H19 44 1.122 2.795 -0.126 - 2TET C23 45 1.681 2.848 0.334 - 2TET O3 46 1.698 2.836 0.453 - 2TET C24 47 1.797 2.865 0.238 - 2TET C25 48 1.786 2.862 0.099 - 2TET C26 49 1.896 2.871 0.014 - 2TET C27 50 2.026 2.906 0.068 - 2TET C28 51 2.142 2.934 -0.014 - 2TET C29 52 2.187 2.864 -0.129 - 2TET C30 53 2.286 2.917 -0.212 - 2TET C31 54 2.355 3.034 -0.171 - 2TET O4 55 2.459 3.088 -0.246 - 2TET C32 56 2.486 3.055 -0.379 - 2TET C33 57 2.321 3.103 -0.062 - 2TET C34 58 2.212 3.053 0.014 - 2TET C35 59 2.123 2.735 -0.163 - 2TET C36 60 2.110 2.633 -0.066 - 2TET C37 61 2.048 2.514 -0.091 - 2TET C38 62 2.004 2.493 -0.223 - 2TET C39 63 2.024 2.586 -0.329 - 2TET C40 64 2.083 2.709 -0.298 - 2TET C41 65 1.974 2.550 -0.465 - 2TET N2 66 1.828 2.517 -0.460 - 2TET C42 67 2.052 2.445 -0.534 - 2TET C43 68 2.038 2.912 0.210 - 2TET C44 69 1.924 2.889 0.293 - 2TET H20 70 1.694 2.847 0.045 - 2TET H21 71 1.880 2.860 -0.093 - 2TET H22 72 2.320 2.866 -0.302 - 2TET H23 73 2.398 3.024 -0.438 - 2TET H24 74 2.563 2.976 -0.375 - 2TET H25 75 2.532 3.138 -0.432 - 2TET H26 76 2.380 3.190 -0.032 - 2TET H27 77 2.183 3.121 0.094 - 2TET H28 78 2.129 2.666 0.036 - 2TET H29 79 2.030 2.438 -0.015 - 2TET H30 80 1.952 2.400 -0.247 - 2TET H31 81 2.089 2.778 -0.382 - 2TET H32 82 1.994 2.639 -0.525 - 2TET H33 83 1.784 2.534 -0.371 - 2TET H34 84 2.022 2.341 -0.511 - 2TET H35 85 2.160 2.457 -0.524 - 2TET H36 86 2.036 2.457 -0.642 - 2TET H37 87 2.141 2.918 0.241 - 2TET H38 88 1.941 2.896 0.400 - 3TET C45 89 1.745 2.507 -0.570 - 3TET O5 90 1.795 2.527 -0.679 - 3TET C46 91 1.600 2.490 -0.554 - 3TET C47 92 1.510 2.546 -0.648 - 3TET C48 93 1.368 2.543 -0.616 - 3TET C49 94 1.329 2.473 -0.497 - 3TET C50 95 1.187 2.457 -0.472 - 3TET C51 96 1.101 2.575 -0.451 - 3TET C52 97 0.964 2.565 -0.434 - 3TET C53 98 0.900 2.442 -0.435 - 3TET O6 99 0.762 2.443 -0.435 - 3TET C54 100 0.691 2.325 -0.476 - 3TET C55 101 0.981 2.330 -0.451 - 3TET C56 102 1.123 2.330 -0.464 - 3TET C57 103 1.165 2.713 -0.439 - 3TET C58 104 1.118 2.812 -0.519 - 3TET C59 105 1.179 2.942 -0.519 - 3TET C60 106 1.281 2.969 -0.419 - 3TET C61 107 1.328 2.864 -0.333 - 3TET C62 108 1.264 2.739 -0.341 - 3TET C63 109 1.440 2.885 -0.233 - 3TET N3 110 1.406 3.012 -0.164 - 3TET C64 111 1.578 2.897 -0.304 - 3TET C65 112 1.422 2.414 -0.417 - 3TET C66 113 1.556 2.416 -0.444 - 3TET H39 114 1.547 2.596 -0.737 - 3TET H40 115 1.289 2.588 -0.677 - 3TET H41 116 0.897 2.648 -0.413 - 3TET H42 117 0.688 2.250 -0.396 - 3TET H43 118 0.729 2.263 -0.556 - 3TET H44 119 0.586 2.348 -0.500 - 3TET H45 120 0.933 2.233 -0.457 - 3TET H46 121 1.181 2.242 -0.487 - 3TET H47 122 1.047 2.797 -0.600 - 3TET H48 123 1.155 3.018 -0.593 - 3TET H49 124 1.328 3.067 -0.418 - 3TET H50 125 1.299 2.665 -0.270 - 3TET H51 126 1.438 2.807 -0.158 - 3TET H52 127 1.420 3.095 -0.222 - 3TET H53 128 1.612 2.801 -0.344 - 3TET H54 129 1.650 2.934 -0.230 - 3TET H55 130 1.570 2.969 -0.385 - 3TET H56 131 1.384 2.366 -0.328 - 3TET H57 132 1.628 2.358 -0.386 - 4TET C67 133 1.437 3.029 -0.034 - 4TET O7 134 1.474 2.941 0.037 - 4TET C68 135 1.436 3.170 0.020 - 4TET C69 136 1.354 3.273 -0.040 - 4TET C70 137 1.351 3.403 0.013 - 4TET C71 138 1.437 3.439 0.118 - 4TET C72 139 1.431 3.573 0.170 - 4TET C73 140 1.418 3.694 0.099 - 4TET C74 141 1.383 3.813 0.158 - 4TET C75 142 1.364 3.821 0.294 - 4TET O8 143 1.331 3.938 0.360 - 4TET C76 144 1.404 3.971 0.479 - 4TET C77 145 1.383 3.705 0.369 - 4TET C78 146 1.422 3.581 0.310 - 4TET C79 147 1.440 3.705 -0.051 - 4TET C80 148 1.359 3.781 -0.130 - 4TET C81 149 1.377 3.795 -0.267 - 4TET C82 150 1.478 3.727 -0.330 - 4TET C83 151 1.564 3.647 -0.252 - 4TET C84 152 1.550 3.638 -0.109 - 4TET C85 153 1.659 3.563 -0.333 - 4TET N4 154 1.611 3.423 -0.316 - 4TET C86 155 1.799 3.577 -0.268 - 4TET C87 156 1.513 3.345 0.176 - 4TET C88 157 1.510 3.209 0.135 - 4TET H58 158 1.295 3.259 -0.130 - 4TET H59 159 1.279 3.476 -0.020 - 4TET H60 160 1.383 3.905 0.101 - 4TET H61 161 1.509 3.942 0.468 - 4TET H62 162 1.357 3.916 0.562 - 4TET H63 163 1.396 4.073 0.513 - 4TET H64 164 1.366 3.708 0.477 - 4TET H65 165 1.432 3.493 0.372 - 4TET H66 166 1.272 3.830 -0.086 - 4TET H67 167 1.311 3.854 -0.329 - 4TET H68 168 1.477 3.733 -0.438 - 4TET H69 169 1.620 3.583 -0.047 - 4TET H70 170 1.663 3.591 -0.439 - 4TET H71 171 1.661 3.363 -0.251 - 4TET H72 172 1.801 3.514 -0.179 - 4TET H73 173 1.827 3.679 -0.241 - 4TET H74 174 1.873 3.552 -0.345 - 4TET H75 175 1.579 3.373 0.257 - 4TET H76 176 1.577 3.140 0.186 - 5CAP C89 177 1.089 2.411 -0.115 - 5CAP O9 178 1.111 2.546 -0.075 - 5CAP H77 179 1.096 2.342 -0.030 - 5CAP H78 180 1.168 2.382 -0.186 - 5CAP H79 181 0.990 2.398 -0.159 - 6CAP C90 182 1.336 3.503 -0.691 - 6CAP C91 183 1.350 3.393 -0.579 - 6CAP C92 184 1.398 3.268 -0.660 - 6CAP C93 185 1.220 3.368 -0.500 - 6CAP O10 186 1.456 3.434 -0.494 - 6CAP C94 187 1.512 3.362 -0.392 - 6CAP O11 188 1.483 3.249 -0.352 - 6CAP H80 189 1.248 3.486 -0.753 - 6CAP H81 190 1.426 3.524 -0.750 - 6CAP H82 191 1.314 3.600 -0.643 - 6CAP H83 192 1.495 3.277 -0.708 - 6CAP H84 193 1.325 3.243 -0.738 - 6CAP H85 194 1.403 3.178 -0.599 - 6CAP H86 195 1.140 3.323 -0.560 - 6CAP H87 196 1.233 3.304 -0.412 - 6CAP H88 197 1.186 3.467 -0.469 - 4.34867 4.34867 4.34867 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232000.0 - 197 - 1TET C1 1 1.023 2.955 0.131 - 1TET O1 2 1.113 3.031 0.103 - 1TET C2 3 1.042 2.862 0.243 - 1TET C3 4 0.951 2.748 0.258 - 1TET C4 5 0.972 2.666 0.369 - 1TET C5 6 1.094 2.674 0.446 - 1TET C6 7 1.118 2.579 0.561 - 1TET C7 8 1.094 2.441 0.558 - 1TET C8 9 1.103 2.366 0.679 - 1TET C9 10 1.132 2.417 0.802 - 1TET O2 11 1.151 2.336 0.908 - 1TET C10 12 1.133 2.399 1.038 - 1TET C11 13 1.147 2.554 0.801 - 1TET C12 14 1.138 2.638 0.688 - 1TET C13 15 1.080 2.359 0.430 - 1TET C14 16 0.998 2.244 0.415 - 1TET C15 17 0.992 2.178 0.296 - 1TET C16 18 1.059 2.214 0.182 - 1TET C17 19 1.137 2.331 0.191 - 1TET C18 20 1.151 2.398 0.313 - 1TET C19 21 1.215 2.372 0.071 - 1TET N1 22 1.359 2.348 0.098 - 1TET C20 23 1.194 2.517 0.024 - 1TET C21 24 1.183 2.777 0.426 - 1TET C22 25 1.163 2.866 0.319 - 1TET H1 26 0.865 2.728 0.196 - 1TET H2 27 0.890 2.595 0.377 - 1TET H3 28 1.094 2.257 0.678 - 1TET H4 29 1.116 2.326 1.118 - 1TET H5 30 1.051 2.472 1.041 - 1TET H6 31 1.224 2.454 1.062 - 1TET H7 32 1.176 2.601 0.894 - 1TET H8 33 1.147 2.745 0.707 - 1TET H9 34 0.951 2.209 0.506 - 1TET H10 35 0.931 2.088 0.289 - 1TET H11 36 1.056 2.142 0.101 - 1TET H12 37 1.217 2.484 0.322 - 1TET H13 38 1.189 2.306 -0.013 - 1TET H14 39 1.385 2.332 0.195 - 1TET H15 40 1.234 2.594 0.091 - 1TET H16 41 1.089 2.536 0.004 - 1TET H17 42 1.250 2.531 -0.069 - 1TET H18 43 1.261 2.801 0.497 - 1TET H19 44 1.232 2.947 0.302 - 2TET C23 45 1.458 2.337 -0.001 - 2TET O3 46 1.432 2.340 -0.119 - 2TET C24 47 1.605 2.322 0.033 - 2TET C25 48 1.642 2.286 0.167 - 2TET C26 49 1.778 2.287 0.208 - 2TET C27 50 1.872 2.332 0.125 - 2TET C28 51 2.015 2.346 0.163 - 2TET C29 52 2.051 2.409 0.282 - 2TET C30 53 2.190 2.420 0.317 - 2TET C31 54 2.292 2.372 0.234 - 2TET O4 55 2.424 2.385 0.272 - 2TET C32 56 2.474 2.342 0.401 - 2TET C33 57 2.256 2.312 0.113 - 2TET C34 58 2.120 2.303 0.075 - 2TET C35 59 1.958 2.475 0.376 - 2TET C36 60 1.933 2.429 0.508 - 2TET C37 61 1.854 2.504 0.596 - 2TET C38 62 1.802 2.623 0.555 - 2TET C39 63 1.820 2.669 0.429 - 2TET C40 64 1.908 2.600 0.342 - 2TET C41 65 1.750 2.799 0.386 - 2TET N2 66 1.693 2.787 0.252 - 2TET C42 67 1.851 2.913 0.405 - 2TET C43 68 1.837 2.362 -0.011 - 2TET C44 69 1.705 2.358 -0.052 - 2TET H20 70 1.558 2.264 0.233 - 2TET H21 71 1.797 2.277 0.314 - 2TET H22 72 2.221 2.470 0.409 - 2TET H23 73 2.415 2.382 0.485 - 2TET H24 74 2.574 2.386 0.408 - 2TET H25 75 2.479 2.233 0.408 - 2TET H26 76 2.344 2.278 0.058 - 2TET H27 77 2.097 2.256 -0.020 - 2TET H28 78 1.969 2.337 0.551 - 2TET H29 79 1.835 2.460 0.694 - 2TET H30 80 1.739 2.680 0.624 - 2TET H31 81 1.929 2.630 0.240 - 2TET H32 82 1.670 2.812 0.460 - 2TET H33 83 1.746 2.732 0.184 - 2TET H34 84 1.927 2.916 0.324 - 2TET H35 85 1.902 2.909 0.501 - 2TET H36 86 1.801 3.010 0.401 - 2TET H37 87 1.917 2.394 -0.076 - 2TET H38 88 1.689 2.391 -0.153 - 3TET C45 89 1.564 2.822 0.216 - 3TET O5 90 1.494 2.885 0.297 - 3TET C46 91 1.505 2.798 0.085 - 3TET C47 92 1.399 2.880 0.039 - 3TET C48 93 1.355 2.870 -0.092 - 3TET C49 94 1.405 2.772 -0.175 - 3TET C50 95 1.356 2.751 -0.320 - 3TET C51 96 1.337 2.854 -0.420 - 3TET C52 97 1.281 2.812 -0.540 - 3TET C53 98 1.260 2.681 -0.579 - 3TET O6 99 1.226 2.641 -0.704 - 3TET C54 100 1.217 2.737 -0.804 - 3TET C55 101 1.274 2.584 -0.476 - 3TET C56 102 1.327 2.617 -0.351 - 3TET C57 103 1.373 3.000 -0.384 - 3TET C58 104 1.506 3.034 -0.349 - 3TET C59 105 1.547 3.161 -0.320 - 3TET C60 106 1.453 3.258 -0.331 - 3TET C61 107 1.314 3.232 -0.363 - 3TET C62 108 1.278 3.101 -0.388 - 3TET C63 109 1.219 3.342 -0.377 - 3TET N3 110 1.258 3.434 -0.483 - 3TET C64 111 1.201 3.419 -0.249 - 3TET C65 112 1.509 2.685 -0.129 - 3TET C66 113 1.561 2.707 -0.002 - 3TET H39 114 1.352 2.951 0.107 - 3TET H40 115 1.275 2.931 -0.131 - 3TET H41 116 1.262 2.904 -0.595 - 3TET H42 117 1.320 2.750 -0.839 - 3TET H43 118 1.169 2.831 -0.778 - 3TET H44 119 1.165 2.691 -0.889 - 3TET H45 120 1.246 2.480 -0.497 - 3TET H46 121 1.347 2.531 -0.288 - 3TET H47 122 1.573 2.949 -0.351 - 3TET H48 123 1.651 3.187 -0.301 - 3TET H49 124 1.474 3.362 -0.314 - 3TET H50 125 1.178 3.088 -0.430 - 3TET H51 126 1.125 3.294 -0.404 - 3TET H52 127 1.336 3.498 -0.469 - 3TET H53 128 1.143 3.508 -0.273 - 3TET H54 129 1.299 3.452 -0.212 - 3TET H55 130 1.153 3.362 -0.168 - 3TET H56 131 1.559 2.613 -0.192 - 3TET H57 132 1.639 2.642 0.037 - 4TET C67 133 1.189 3.474 -0.602 - 4TET O7 134 1.077 3.430 -0.610 - 4TET C68 135 1.254 3.574 -0.693 - 4TET C69 136 1.175 3.652 -0.781 - 4TET C70 137 1.227 3.745 -0.865 - 4TET C71 138 1.363 3.768 -0.868 - 4TET C72 139 1.418 3.874 -0.957 - 4TET C73 140 1.520 3.970 -0.930 - 4TET C74 141 1.563 4.061 -1.024 - 4TET C75 142 1.503 4.066 -1.151 - 4TET O8 143 1.553 4.162 -1.236 - 4TET C76 144 1.473 4.194 -1.348 - 4TET C77 145 1.398 3.984 -1.180 - 4TET C78 146 1.358 3.887 -1.083 - 4TET C79 147 1.584 3.981 -0.792 - 4TET C80 148 1.721 4.015 -0.786 - 4TET C81 149 1.777 4.042 -0.662 - 4TET C82 150 1.702 4.029 -0.545 - 4TET C83 151 1.568 3.985 -0.553 - 4TET C84 152 1.509 3.963 -0.678 - 4TET C85 153 1.485 3.955 -0.431 - 4TET N4 154 1.447 3.816 -0.421 - 4TET C86 155 1.370 4.053 -0.437 - 4TET C87 156 1.446 3.697 -0.782 - 4TET C88 157 1.387 3.600 -0.696 - 4TET H58 158 1.068 3.629 -0.773 - 4TET H59 159 1.158 3.800 -0.929 - 4TET H60 160 1.630 4.144 -1.000 - 4TET H61 161 1.515 4.280 -1.401 - 4TET H62 162 1.370 4.217 -1.318 - 4TET H63 163 1.466 4.112 -1.421 - 4TET H64 164 1.350 3.994 -1.277 - 4TET H65 165 1.283 3.815 -1.114 - 4TET H66 166 1.781 4.035 -0.874 - 4TET H67 167 1.877 4.082 -0.655 - 4TET H68 168 1.740 4.069 -0.452 - 4TET H69 169 1.403 3.940 -0.686 - 4TET H70 170 1.549 3.981 -0.346 - 4TET H71 171 1.393 3.777 -0.499 - 4TET H72 172 1.310 4.050 -0.346 - 4TET H73 173 1.307 4.029 -0.523 - 4TET H74 174 1.416 4.152 -0.449 - 4TET H75 175 1.553 3.711 -0.773 - 4TET H76 176 1.454 3.542 -0.632 - 5CAP C89 177 0.890 3.020 -0.054 - 5CAP O9 178 0.902 2.947 0.067 - 5CAP H77 179 0.882 3.125 -0.025 - 5CAP H78 180 0.802 2.984 -0.108 - 5CAP H79 181 0.980 3.006 -0.113 - 6CAP C90 182 1.798 3.643 -0.417 - 6CAP C91 183 1.749 3.682 -0.272 - 6CAP C92 184 1.854 3.775 -0.216 - 6CAP C93 185 1.729 3.559 -0.177 - 6CAP O10 186 1.624 3.762 -0.278 - 6CAP C94 187 1.525 3.723 -0.363 - 6CAP O11 188 1.485 3.608 -0.382 - 6CAP H80 189 1.728 3.576 -0.467 - 6CAP H81 190 1.897 3.596 -0.420 - 6CAP H82 191 1.814 3.734 -0.476 - 6CAP H83 192 1.955 3.742 -0.242 - 6CAP H84 193 1.838 3.790 -0.109 - 6CAP H85 194 1.851 3.873 -0.264 - 6CAP H86 195 1.822 3.502 -0.165 - 6CAP H87 196 1.687 3.590 -0.081 - 6CAP H88 197 1.652 3.488 -0.209 - 4.34341 4.34341 4.34341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254000.0 - 197 - 1TET C1 1 1.257 2.679 0.037 - 1TET O1 2 1.257 2.799 0.063 - 1TET C2 3 1.264 2.592 0.161 - 1TET C3 4 1.248 2.454 0.153 - 1TET C4 5 1.274 2.372 0.258 - 1TET C5 6 1.299 2.416 0.387 - 1TET C6 7 1.330 2.311 0.489 - 1TET C7 8 1.281 2.311 0.622 - 1TET C8 9 1.311 2.200 0.710 - 1TET C9 10 1.391 2.095 0.669 - 1TET O2 11 1.418 1.983 0.748 - 1TET C10 12 1.427 2.007 0.889 - 1TET C11 13 1.441 2.097 0.537 - 1TET C12 14 1.408 2.200 0.442 - 1TET C13 15 1.185 2.399 0.675 - 1TET C14 16 1.048 2.414 0.624 - 1TET C15 17 0.958 2.499 0.685 - 1TET C16 18 0.998 2.577 0.800 - 1TET C17 19 1.127 2.565 0.853 - 1TET C18 20 1.216 2.476 0.797 - 1TET C19 21 1.168 2.657 0.971 - 1TET N1 22 1.276 2.742 0.926 - 1TET C20 23 1.217 2.575 1.092 - 1TET C21 24 1.296 2.561 0.400 - 1TET C22 25 1.287 2.648 0.288 - 1TET H1 26 1.232 2.420 0.051 - 1TET H2 27 1.273 2.265 0.242 - 1TET H3 28 1.270 2.203 0.810 - 1TET H4 29 1.471 2.103 0.921 - 1TET H5 30 1.487 1.938 0.948 - 1TET H6 31 1.324 2.006 0.926 - 1TET H7 32 1.498 2.011 0.503 - 1TET H8 33 1.447 2.189 0.341 - 1TET H9 34 1.024 2.348 0.541 - 1TET H10 35 0.853 2.504 0.658 - 1TET H11 36 0.921 2.639 0.844 - 1TET H12 37 1.314 2.463 0.843 - 1TET H13 38 1.078 2.714 0.998 - 1TET H14 39 1.352 2.702 0.871 - 1TET H15 40 1.307 2.516 1.072 - 1TET H16 41 1.138 2.507 1.125 - 1TET H17 42 1.238 2.647 1.173 - 1TET H18 43 1.310 2.594 0.503 - 1TET H19 44 1.296 2.756 0.300 - 2TET C23 45 1.284 2.874 0.953 - 2TET O3 46 1.208 2.929 1.032 - 2TET C24 47 1.392 2.961 0.899 - 2TET C25 48 1.396 3.102 0.922 - 2TET C26 49 1.496 3.181 0.860 - 2TET C27 50 1.582 3.127 0.768 - 2TET C28 51 1.683 3.218 0.701 - 2TET C29 52 1.686 3.233 0.560 - 2TET C30 53 1.785 3.324 0.500 - 2TET C31 54 1.876 3.391 0.576 - 2TET O4 55 1.978 3.467 0.533 - 2TET C32 56 2.015 3.460 0.391 - 2TET C33 57 1.874 3.373 0.716 - 2TET C34 58 1.775 3.291 0.775 - 2TET C35 59 1.600 3.163 0.466 - 2TET C36 60 1.463 3.167 0.494 - 2TET C37 61 1.378 3.101 0.401 - 2TET C38 62 1.427 3.030 0.296 - 2TET C39 63 1.561 3.025 0.266 - 2TET C40 64 1.651 3.099 0.354 - 2TET C41 65 1.613 2.941 0.147 - 2TET N2 66 1.517 2.971 0.043 - 2TET C42 67 1.621 2.797 0.189 - 2TET C43 68 1.575 2.990 0.744 - 2TET C44 69 1.484 2.912 0.807 - 2TET H20 70 1.323 3.144 0.990 - 2TET H21 71 1.500 3.286 0.889 - 2TET H22 72 1.797 3.337 0.392 - 2TET H23 73 1.953 3.534 0.341 - 2TET H24 74 2.015 3.355 0.356 - 2TET H25 75 2.116 3.502 0.386 - 2TET H26 76 1.940 3.430 0.781 - 2TET H27 77 1.773 3.285 0.883 - 2TET H28 78 1.423 3.225 0.576 - 2TET H29 79 1.273 3.099 0.424 - 2TET H30 80 1.348 2.979 0.241 - 2TET H31 81 1.759 3.089 0.347 - 2TET H32 82 1.715 2.975 0.126 - 2TET H33 83 1.419 2.971 0.071 - 2TET H34 84 1.521 2.755 0.210 - 2TET H35 85 1.680 2.790 0.280 - 2TET H36 86 1.675 2.747 0.108 - 2TET H37 87 1.649 2.938 0.683 - 2TET H38 88 1.488 2.805 0.785 - 3TET C45 89 1.552 3.014 -0.088 - 3TET O5 90 1.671 3.028 -0.119 - 3TET C46 91 1.450 3.035 -0.190 - 3TET C47 92 1.481 3.046 -0.326 - 3TET C48 93 1.385 3.089 -0.420 - 3TET C49 94 1.255 3.117 -0.384 - 3TET C50 95 1.165 3.179 -0.489 - 3TET C51 96 1.144 3.121 -0.619 - 3TET C52 97 1.059 3.186 -0.705 - 3TET C53 98 0.980 3.293 -0.668 - 3TET O6 99 0.882 3.341 -0.755 - 3TET C54 100 0.828 3.470 -0.715 - 3TET C55 101 1.006 3.351 -0.543 - 3TET C56 102 1.098 3.297 -0.455 - 3TET C57 103 1.216 2.997 -0.665 - 3TET C58 104 1.205 2.878 -0.591 - 3TET C59 105 1.262 2.763 -0.642 - 3TET C60 106 1.320 2.764 -0.766 - 3TET C61 107 1.324 2.875 -0.845 - 3TET C62 108 1.269 2.990 -0.790 - 3TET C63 109 1.385 2.876 -0.981 - 3TET N3 110 1.498 2.966 -0.983 - 3TET C64 111 1.279 2.919 -1.089 - 3TET C65 112 1.215 3.094 -0.258 - 3TET C66 113 1.305 3.053 -0.158 - 3TET H39 114 1.588 3.039 -0.348 - 3TET H40 115 1.412 3.103 -0.525 - 3TET H41 116 1.039 3.144 -0.803 - 3TET H42 117 0.778 3.513 -0.802 - 3TET H43 118 0.904 3.544 -0.687 - 3TET H44 119 0.757 3.469 -0.633 - 3TET H45 120 0.956 3.442 -0.514 - 3TET H46 121 1.118 3.349 -0.361 - 3TET H47 122 1.149 2.870 -0.499 - 3TET H48 123 1.258 2.676 -0.578 - 3TET H49 124 1.368 2.673 -0.802 - 3TET H50 125 1.281 3.084 -0.842 - 3TET H51 126 1.420 2.776 -1.009 - 3TET H52 127 1.477 3.065 -0.969 - 3TET H53 128 1.246 3.023 -1.078 - 3TET H54 129 1.194 2.851 -1.083 - 3TET H55 130 1.331 2.918 -1.187 - 3TET H56 131 1.113 3.110 -0.227 - 3TET H57 132 1.276 3.063 -0.054 - 4TET C67 133 1.619 2.925 -0.938 - 4TET O7 134 1.663 2.816 -0.981 - 4TET C68 135 1.700 3.021 -0.864 - 4TET C69 136 1.841 3.010 -0.868 - 4TET C70 137 1.922 3.087 -0.789 - 4TET C71 138 1.872 3.186 -0.710 - 4TET C72 139 1.965 3.273 -0.634 - 4TET C73 140 1.943 3.412 -0.626 - 4TET C74 141 2.031 3.483 -0.540 - 4TET C75 142 2.132 3.419 -0.467 - 4TET O8 143 2.202 3.493 -0.377 - 4TET C76 144 2.328 3.441 -0.332 - 4TET C77 145 2.143 3.280 -0.474 - 4TET C78 146 2.060 3.204 -0.563 - 4TET C79 147 1.837 3.491 -0.696 - 4TET C80 148 1.766 3.594 -0.634 - 4TET C81 149 1.681 3.675 -0.706 - 4TET C82 150 1.653 3.650 -0.844 - 4TET C83 151 1.711 3.544 -0.904 - 4TET C84 152 1.807 3.469 -0.831 - 4TET C85 153 1.683 3.508 -1.049 - 4TET N4 154 1.614 3.378 -1.052 - 4TET C86 155 1.819 3.493 -1.121 - 4TET C87 156 1.729 3.209 -0.710 - 4TET C88 157 1.641 3.121 -0.784 - 4TET H58 158 1.873 2.933 -0.938 - 4TET H59 159 2.029 3.073 -0.791 - 4TET H60 160 2.025 3.592 -0.536 - 4TET H61 161 2.320 3.357 -0.262 - 4TET H62 162 2.382 3.522 -0.282 - 4TET H63 163 2.393 3.405 -0.413 - 4TET H64 164 2.218 3.233 -0.411 - 4TET H65 165 2.069 3.095 -0.564 - 4TET H66 166 1.790 3.625 -0.533 - 4TET H67 167 1.624 3.752 -0.656 - 4TET H68 168 1.574 3.709 -0.891 - 4TET H69 169 1.860 3.387 -0.880 - 4TET H70 170 1.632 3.599 -1.084 - 4TET H71 171 1.669 3.298 -1.024 - 4TET H72 172 1.796 3.499 -1.228 - 4TET H73 173 1.866 3.398 -1.095 - 4TET H74 174 1.887 3.573 -1.094 - 4TET H75 175 1.688 3.290 -0.650 - 4TET H76 176 1.536 3.147 -0.777 - 5CAP C89 177 1.280 2.718 -0.194 - 5CAP O9 178 1.251 2.626 -0.088 - 5CAP H77 179 1.264 2.674 -0.294 - 5CAP H78 180 1.385 2.749 -0.192 - 5CAP H79 181 1.215 2.805 -0.184 - 6CAP C90 182 1.181 3.419 -0.964 - 6CAP C91 183 1.298 3.485 -0.895 - 6CAP C92 184 1.340 3.413 -0.765 - 6CAP C93 185 1.260 3.634 -0.862 - 6CAP O10 186 1.410 3.490 -0.986 - 6CAP C94 187 1.485 3.374 -1.006 - 6CAP O11 188 1.438 3.258 -0.996 - 6CAP H80 189 1.183 3.439 -1.072 - 6CAP H81 190 1.084 3.455 -0.928 - 6CAP H82 191 1.191 3.310 -0.955 - 6CAP H83 192 1.434 3.456 -0.728 - 6CAP H84 193 1.365 3.307 -0.779 - 6CAP H85 194 1.266 3.432 -0.688 - 6CAP H86 195 1.203 3.634 -0.769 - 6CAP H87 196 1.348 3.697 -0.852 - 6CAP H88 197 1.198 3.674 -0.943 - 4.35003 4.35003 4.35003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264000.0 - 197 - 1TET C1 1 1.520 2.542 0.881 - 1TET O1 2 1.563 2.467 0.792 - 1TET C2 3 1.394 2.507 0.954 - 1TET C3 4 1.350 2.591 1.067 - 1TET C4 5 1.226 2.560 1.130 - 1TET C5 6 1.151 2.451 1.086 - 1TET C6 7 1.016 2.426 1.144 - 1TET C7 8 0.896 2.415 1.075 - 1TET C8 9 0.780 2.389 1.152 - 1TET C9 10 0.778 2.369 1.293 - 1TET O2 11 0.652 2.345 1.357 - 1TET C10 12 0.658 2.328 1.500 - 1TET C11 13 0.900 2.390 1.357 - 1TET C12 14 1.014 2.410 1.289 - 1TET C13 15 0.881 2.433 0.930 - 1TET C14 16 0.809 2.337 0.861 - 1TET C15 17 0.792 2.346 0.720 - 1TET C16 18 0.857 2.454 0.643 - 1TET C17 19 0.929 2.555 0.720 - 1TET C18 20 0.948 2.533 0.858 - 1TET C19 21 0.988 2.676 0.647 - 1TET N1 22 1.129 2.653 0.603 - 1TET C20 23 0.995 2.806 0.733 - 1TET C21 24 1.200 2.369 0.991 - 1TET C22 25 1.317 2.398 0.919 - 1TET H1 26 1.410 2.676 1.098 - 1TET H2 27 1.188 2.634 1.199 - 1TET H3 28 0.684 2.385 1.101 - 1TET H4 29 0.735 2.254 1.528 - 1TET H5 30 0.563 2.290 1.538 - 1TET H6 31 0.675 2.425 1.549 - 1TET H7 32 0.900 2.389 1.466 - 1TET H8 33 1.106 2.422 1.344 - 1TET H9 34 0.771 2.256 0.922 - 1TET H10 35 0.741 2.266 0.667 - 1TET H11 36 0.843 2.459 0.535 - 1TET H12 37 1.019 2.602 0.903 - 1TET H13 38 0.923 2.692 0.560 - 1TET H14 39 1.182 2.581 0.654 - 1TET H15 40 0.898 2.823 0.781 - 1TET H16 41 1.026 2.889 0.669 - 1TET H17 42 1.072 2.792 0.809 - 1TET H18 43 1.142 2.278 0.981 - 1TET H19 44 1.358 2.328 0.847 - 2TET C23 45 1.176 2.695 0.480 - 2TET O3 46 1.107 2.764 0.410 - 2TET C24 47 1.315 2.650 0.438 - 2TET C25 48 1.389 2.552 0.515 - 2TET C26 49 1.517 2.512 0.469 - 2TET C27 50 1.566 2.561 0.352 - 2TET C28 51 1.693 2.499 0.318 - 2TET C29 52 1.800 2.576 0.272 - 2TET C30 53 1.910 2.509 0.218 - 2TET C31 54 1.915 2.368 0.199 - 2TET O4 55 2.025 2.318 0.126 - 2TET C32 56 2.058 2.179 0.160 - 2TET C33 57 1.807 2.294 0.251 - 2TET C34 58 1.702 2.361 0.306 - 2TET C35 59 1.814 2.719 0.277 - 2TET C36 60 1.802 2.786 0.397 - 2TET C37 61 1.827 2.928 0.407 - 2TET C38 62 1.853 3.003 0.289 - 2TET C39 63 1.863 2.940 0.166 - 2TET C40 64 1.852 2.797 0.163 - 2TET C41 65 1.872 3.024 0.040 - 2TET N2 66 1.757 2.991 -0.046 - 2TET C42 67 1.996 2.987 -0.033 - 2TET C43 68 1.500 2.658 0.276 - 2TET C44 69 1.376 2.698 0.319 - 2TET H20 70 1.349 2.517 0.609 - 2TET H21 71 1.573 2.440 0.527 - 2TET H22 72 1.990 2.571 0.176 - 2TET H23 73 2.055 2.167 0.269 - 2TET H24 74 2.159 2.158 0.124 - 2TET H25 75 1.996 2.102 0.113 - 2TET H26 76 1.795 2.186 0.246 - 2TET H27 77 1.622 2.294 0.338 - 2TET H28 78 1.778 2.728 0.487 - 2TET H29 79 1.819 2.970 0.507 - 2TET H30 80 1.875 3.108 0.292 - 2TET H31 81 1.858 2.746 0.069 - 2TET H32 82 1.870 3.132 0.057 - 2TET H33 83 1.727 2.893 -0.043 - 2TET H34 84 2.084 3.002 0.029 - 2TET H35 85 2.009 3.057 -0.117 - 2TET H36 86 1.988 2.884 -0.068 - 2TET H37 87 1.547 2.709 0.192 - 2TET H38 88 1.333 2.782 0.267 - 3TET C45 89 1.711 3.063 -0.156 - 3TET O5 90 1.764 3.170 -0.185 - 3TET C46 91 1.623 3.001 -0.251 - 3TET C47 92 1.577 3.071 -0.367 - 3TET C48 93 1.487 3.011 -0.457 - 3TET C49 94 1.444 2.879 -0.441 - 3TET C50 95 1.360 2.823 -0.547 - 3TET C51 96 1.389 2.835 -0.689 - 3TET C52 97 1.302 2.779 -0.787 - 3TET C53 98 1.183 2.709 -0.753 - 3TET O6 99 1.101 2.671 -0.855 - 3TET C54 100 0.974 2.606 -0.833 - 3TET C55 101 1.161 2.688 -0.612 - 3TET C56 102 1.254 2.738 -0.516 - 3TET C57 103 1.509 2.906 -0.752 - 3TET C58 104 1.636 2.869 -0.706 - 3TET C59 105 1.754 2.922 -0.769 - 3TET C60 106 1.742 3.004 -0.880 - 3TET C61 107 1.614 3.037 -0.933 - 3TET C62 108 1.500 2.994 -0.865 - 3TET C63 109 1.610 3.138 -1.050 - 3TET N3 110 1.665 3.265 -0.992 - 3TET C64 111 1.476 3.167 -1.109 - 3TET C65 112 1.491 2.804 -0.337 - 3TET C66 113 1.575 2.863 -0.239 - 3TET H39 114 1.605 3.173 -0.390 - 3TET H40 115 1.455 3.062 -0.549 - 3TET H41 116 1.324 2.796 -0.892 - 3TET H42 117 0.915 2.619 -0.925 - 3TET H43 118 0.921 2.653 -0.750 - 3TET H44 119 0.987 2.499 -0.816 - 3TET H45 120 1.085 2.620 -0.577 - 3TET H46 121 1.245 2.715 -0.411 - 3TET H47 122 1.645 2.805 -0.620 - 3TET H48 123 1.852 2.896 -0.731 - 3TET H49 124 1.831 3.049 -0.923 - 3TET H50 125 1.399 3.019 -0.898 - 3TET H51 126 1.677 3.105 -1.130 - 3TET H52 127 1.630 3.290 -0.900 - 3TET H53 128 1.414 3.077 -1.120 - 3TET H54 129 1.483 3.208 -1.209 - 3TET H55 130 1.421 3.234 -1.042 - 3TET H56 131 1.451 2.705 -0.318 - 3TET H57 132 1.614 2.800 -0.160 - 4TET C67 133 1.749 3.358 -1.060 - 4TET O7 134 1.778 3.337 -1.177 - 4TET C68 135 1.786 3.495 -0.998 - 4TET C69 136 1.854 3.587 -1.075 - 4TET C70 137 1.918 3.698 -1.016 - 4TET C71 138 1.894 3.726 -0.883 - 4TET C72 139 1.967 3.841 -0.823 - 4TET C73 140 1.904 3.934 -0.732 - 4TET C74 141 1.998 4.026 -0.674 - 4TET C75 142 2.125 4.044 -0.711 - 4TET O8 143 2.202 4.155 -0.670 - 4TET C76 144 2.136 4.274 -0.635 - 4TET C77 145 2.180 3.950 -0.798 - 4TET C78 146 2.104 3.848 -0.848 - 4TET C79 147 1.759 3.934 -0.700 - 4TET C80 148 1.720 3.956 -0.570 - 4TET C81 149 1.588 3.939 -0.530 - 4TET C82 150 1.491 3.900 -0.626 - 4TET C83 151 1.528 3.897 -0.763 - 4TET C84 152 1.660 3.915 -0.801 - 4TET C85 153 1.419 3.878 -0.863 - 4TET N4 154 1.449 3.745 -0.925 - 4TET C86 155 1.421 3.978 -0.972 - 4TET C87 156 1.818 3.643 -0.803 - 4TET C88 157 1.764 3.524 -0.862 - 4TET H58 158 1.883 3.572 -1.179 - 4TET H59 159 1.976 3.764 -1.080 - 4TET H60 160 1.952 4.096 -0.605 - 4TET H61 161 2.069 4.300 -0.717 - 4TET H62 162 2.205 4.357 -0.619 - 4TET H63 163 2.085 4.254 -0.540 - 4TET H64 164 2.286 3.954 -0.821 - 4TET H65 165 2.152 3.766 -0.900 - 4TET H66 166 1.795 3.987 -0.498 - 4TET H67 167 1.552 3.970 -0.432 - 4TET H68 168 1.386 3.885 -0.601 - 4TET H69 169 1.689 3.921 -0.906 - 4TET H70 170 1.324 3.879 -0.807 - 4TET H71 171 1.545 3.728 -0.954 - 4TET H72 172 1.513 3.981 -1.032 - 4TET H73 173 1.407 4.079 -0.932 - 4TET H74 174 1.342 3.949 -1.040 - 4TET H75 175 1.803 3.656 -0.697 - 4TET H76 176 1.700 3.465 -0.797 - 5CAP C89 177 1.689 2.696 0.838 - 5CAP O9 178 1.572 2.666 0.908 - 5CAP H77 179 1.766 2.620 0.853 - 5CAP H78 180 1.724 2.794 0.872 - 5CAP H79 181 1.663 2.710 0.732 - 6CAP C90 182 1.099 3.494 -0.956 - 6CAP C91 183 1.121 3.624 -1.032 - 6CAP C92 184 0.996 3.718 -1.007 - 6CAP C93 185 1.156 3.598 -1.178 - 6CAP O10 186 1.223 3.703 -0.973 - 6CAP C94 187 1.353 3.659 -0.974 - 6CAP O11 188 1.395 3.549 -1.005 - 6CAP H80 189 1.066 3.524 -0.857 - 6CAP H81 190 1.194 3.441 -0.941 - 6CAP H82 191 1.031 3.419 -0.997 - 6CAP H83 192 1.010 3.771 -0.912 - 6CAP H84 193 0.904 3.659 -1.004 - 6CAP H85 194 0.981 3.795 -1.084 - 6CAP H86 195 1.201 3.684 -1.229 - 6CAP H87 196 1.236 3.523 -1.191 - 6CAP H88 197 1.063 3.570 -1.227 - 4.35034 4.35034 4.35034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290000.0 - 197 - 1TET C1 1 1.154 3.467 0.900 - 1TET O1 2 1.203 3.487 1.010 - 1TET C2 3 1.129 3.322 0.875 - 1TET C3 4 1.177 3.217 0.953 - 1TET C4 5 1.151 3.088 0.918 - 1TET C5 6 1.076 3.054 0.806 - 1TET C6 7 1.052 2.909 0.772 - 1TET C7 8 1.041 2.855 0.641 - 1TET C8 9 1.011 2.720 0.620 - 1TET C9 10 0.977 2.636 0.724 - 1TET O2 11 0.950 2.503 0.705 - 1TET C10 12 1.043 2.432 0.615 - 1TET C11 13 0.977 2.690 0.847 - 1TET C12 14 1.024 2.820 0.878 - 1TET C13 15 1.073 2.932 0.518 - 1TET C14 16 0.985 2.934 0.407 - 1TET C15 17 1.012 3.004 0.288 - 1TET C16 18 1.136 3.075 0.282 - 1TET C17 19 1.227 3.074 0.392 - 1TET C18 20 1.200 2.992 0.501 - 1TET C19 21 1.341 3.165 0.385 - 1TET N1 22 1.461 3.085 0.359 - 1TET C20 23 1.375 3.240 0.509 - 1TET C21 24 1.018 3.156 0.736 - 1TET C22 25 1.043 3.292 0.769 - 1TET H1 26 1.239 3.241 1.037 - 1TET H2 27 1.195 3.011 0.981 - 1TET H3 28 1.007 2.681 0.518 - 1TET H4 29 1.148 2.461 0.623 - 1TET H5 30 1.011 2.446 0.512 - 1TET H6 31 1.031 2.325 0.639 - 1TET H7 32 0.953 2.628 0.932 - 1TET H8 33 1.036 2.857 0.979 - 1TET H9 34 0.881 2.903 0.412 - 1TET H10 35 0.936 3.012 0.211 - 1TET H11 36 1.153 3.141 0.197 - 1TET H12 37 1.262 2.989 0.591 - 1TET H13 38 1.319 3.232 0.302 - 1TET H14 39 1.459 2.989 0.395 - 1TET H15 40 1.439 3.324 0.481 - 1TET H16 41 1.425 3.181 0.585 - 1TET H17 42 1.277 3.271 0.548 - 1TET H18 43 0.955 3.125 0.652 - 1TET H19 44 1.002 3.368 0.704 - 2TET C23 45 1.566 3.118 0.273 - 2TET O3 46 1.573 3.231 0.234 - 2TET C24 47 1.669 3.016 0.230 - 2TET C25 48 1.772 3.046 0.146 - 2TET C26 49 1.856 2.950 0.105 - 2TET C27 50 1.844 2.813 0.138 - 2TET C28 51 1.931 2.699 0.098 - 2TET C29 52 1.968 2.662 -0.034 - 2TET C30 53 2.061 2.561 -0.052 - 2TET C31 54 2.107 2.476 0.051 - 2TET O4 55 2.203 2.375 0.036 - 2TET C32 56 2.252 2.343 -0.092 - 2TET C33 57 2.062 2.510 0.179 - 2TET C34 58 1.978 2.623 0.200 - 2TET C35 59 1.927 2.738 -0.151 - 2TET C36 60 2.020 2.805 -0.240 - 2TET C37 61 1.982 2.887 -0.346 - 2TET C38 62 1.845 2.901 -0.368 - 2TET C39 63 1.748 2.830 -0.291 - 2TET C40 64 1.789 2.747 -0.184 - 2TET C41 65 1.603 2.844 -0.312 - 2TET N2 66 1.566 2.771 -0.429 - 2TET C42 67 1.550 2.988 -0.312 - 2TET C43 68 1.746 2.787 0.232 - 2TET C44 69 1.658 2.882 0.274 - 2TET H20 70 1.779 3.148 0.110 - 2TET H21 71 1.934 2.984 0.039 - 2TET H22 72 2.089 2.540 -0.156 - 2TET H23 73 2.302 2.246 -0.089 - 2TET H24 74 2.311 2.426 -0.131 - 2TET H25 75 2.168 2.322 -0.159 - 2TET H26 76 2.096 2.456 0.267 - 2TET H27 77 1.956 2.653 0.301 - 2TET H28 78 2.126 2.793 -0.225 - 2TET H29 79 2.048 2.942 -0.411 - 2TET H30 80 1.808 2.964 -0.448 - 2TET H31 81 1.717 2.693 -0.125 - 2TET H32 82 1.554 2.794 -0.227 - 2TET H33 83 1.555 2.815 -0.520 - 2TET H34 84 1.604 3.049 -0.385 - 2TET H35 85 1.572 3.034 -0.214 - 2TET H36 86 1.446 3.002 -0.344 - 2TET H37 87 1.740 2.684 0.262 - 2TET H38 88 1.578 2.847 0.336 - 3TET C45 89 1.518 2.644 -0.429 - 3TET O5 90 1.526 2.562 -0.336 - 3TET C46 91 1.458 2.595 -0.554 - 3TET C47 92 1.504 2.474 -0.604 - 3TET C48 93 1.439 2.417 -0.711 - 3TET C49 94 1.331 2.472 -0.773 - 3TET C50 95 1.280 2.418 -0.900 - 3TET C51 96 1.276 2.491 -1.021 - 3TET C52 97 1.215 2.432 -1.133 - 3TET C53 98 1.166 2.298 -1.134 - 3TET O6 99 1.109 2.232 -1.243 - 3TET C54 100 1.131 2.287 -1.371 - 3TET C55 101 1.168 2.228 -1.013 - 3TET C56 102 1.224 2.287 -0.903 - 3TET C57 103 1.343 2.623 -1.043 - 3TET C58 104 1.288 2.727 -1.120 - 3TET C59 105 1.355 2.849 -1.136 - 3TET C60 106 1.481 2.871 -1.083 - 3TET C61 107 1.539 2.772 -1.003 - 3TET C62 108 1.471 2.645 -0.981 - 3TET C63 109 1.679 2.798 -0.940 - 3TET N3 110 1.678 2.937 -0.888 - 3TET C64 111 1.785 2.790 -1.047 - 3TET C65 112 1.289 2.602 -0.730 - 3TET C66 113 1.352 2.664 -0.623 - 3TET H39 114 1.580 2.411 -0.560 - 3TET H40 115 1.480 2.326 -0.755 - 3TET H41 116 1.196 2.486 -1.225 - 3TET H42 117 1.074 2.380 -1.385 - 3TET H43 118 1.105 2.222 -1.455 - 3TET H44 119 1.234 2.324 -1.375 - 3TET H45 120 1.124 2.130 -0.997 - 3TET H46 121 1.218 2.232 -0.809 - 3TET H47 122 1.185 2.726 -1.151 - 3TET H48 123 1.308 2.926 -1.196 - 3TET H49 124 1.535 2.965 -1.092 - 3TET H50 125 1.516 2.567 -0.920 - 3TET H51 126 1.692 2.716 -0.870 - 3TET H52 127 1.720 3.012 -0.944 - 3TET H53 128 1.884 2.793 -1.002 - 3TET H54 129 1.782 2.879 -1.111 - 3TET H55 130 1.777 2.703 -1.113 - 3TET H56 131 1.202 2.643 -0.781 - 3TET H57 132 1.335 2.767 -0.590 - 4TET C67 133 1.628 2.972 -0.762 - 4TET O7 134 1.575 2.886 -0.695 - 4TET C68 135 1.636 3.110 -0.719 - 4TET C69 136 1.739 3.197 -0.765 - 4TET C70 137 1.750 3.330 -0.716 - 4TET C71 138 1.664 3.382 -0.623 - 4TET C72 139 1.671 3.525 -0.576 - 4TET C73 140 1.638 3.571 -0.441 - 4TET C74 141 1.631 3.708 -0.412 - 4TET C75 142 1.646 3.804 -0.517 - 4TET O8 143 1.616 3.942 -0.499 - 4TET C76 144 1.649 4.002 -0.374 - 4TET C77 145 1.678 3.757 -0.645 - 4TET C78 146 1.692 3.623 -0.671 - 4TET C79 147 1.631 3.478 -0.323 - 4TET C80 148 1.737 3.386 -0.291 - 4TET C81 149 1.721 3.293 -0.186 - 4TET C82 150 1.612 3.300 -0.096 - 4TET C83 151 1.510 3.397 -0.122 - 4TET C84 152 1.523 3.483 -0.236 - 4TET C85 153 1.386 3.401 -0.034 - 4TET N4 154 1.425 3.427 0.101 - 4TET C86 155 1.316 3.268 -0.041 - 4TET C87 156 1.565 3.298 -0.572 - 4TET C88 157 1.548 3.164 -0.618 - 4TET H58 158 1.819 3.162 -0.829 - 4TET H59 159 1.830 3.397 -0.748 - 4TET H60 160 1.613 3.740 -0.310 - 4TET H61 161 1.570 3.991 -0.298 - 4TET H62 162 1.650 4.112 -0.379 - 4TET H63 163 1.741 3.962 -0.331 - 4TET H64 164 1.680 3.822 -0.732 - 4TET H65 165 1.701 3.591 -0.775 - 4TET H66 166 1.815 3.378 -0.367 - 4TET H67 167 1.815 3.240 -0.173 - 4TET H68 168 1.607 3.233 -0.011 - 4TET H69 169 1.445 3.558 -0.251 - 4TET H70 170 1.327 3.478 -0.084 - 4TET H71 171 1.477 3.354 0.149 - 4TET H72 172 1.385 3.186 -0.014 - 4TET H73 173 1.273 3.251 -0.139 - 4TET H74 174 1.232 3.274 0.029 - 4TET H75 175 1.491 3.323 -0.496 - 4TET H76 176 1.473 3.100 -0.575 - 5CAP C89 177 1.110 3.699 0.859 - 5CAP O9 178 1.116 3.560 0.812 - 5CAP H77 179 1.206 3.748 0.874 - 5CAP H78 180 1.055 3.710 0.953 - 5CAP H79 181 1.053 3.754 0.784 - 6CAP C90 182 1.399 3.780 0.320 - 6CAP C91 183 1.368 3.653 0.392 - 6CAP C92 184 1.220 3.658 0.429 - 6CAP C93 185 1.444 3.651 0.527 - 6CAP O10 186 1.395 3.526 0.314 - 6CAP C94 187 1.353 3.516 0.184 - 6CAP O11 188 1.255 3.563 0.139 - 6CAP H80 189 1.376 3.873 0.372 - 6CAP H81 190 1.360 3.787 0.217 - 6CAP H82 191 1.505 3.776 0.296 - 6CAP H83 192 1.159 3.654 0.339 - 6CAP H84 193 1.197 3.750 0.483 - 6CAP H85 194 1.192 3.571 0.488 - 6CAP H86 195 1.423 3.745 0.578 - 6CAP H87 196 1.427 3.565 0.593 - 6CAP H88 197 1.551 3.656 0.504 - 4.34557 4.34557 4.34557 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292000.0 - 197 - 1TET C1 1 1.874 2.300 0.236 - 1TET O1 2 1.924 2.337 0.341 - 1TET C2 3 1.730 2.314 0.207 - 1TET C3 4 1.662 2.415 0.269 - 1TET C4 5 1.527 2.433 0.249 - 1TET C5 6 1.454 2.350 0.165 - 1TET C6 7 1.310 2.383 0.156 - 1TET C7 8 1.239 2.376 0.035 - 1TET C8 9 1.098 2.395 0.040 - 1TET C9 10 1.029 2.431 0.153 - 1TET O2 11 0.898 2.454 0.141 - 1TET C10 12 0.830 2.433 0.264 - 1TET C11 13 1.103 2.450 0.272 - 1TET C12 14 1.238 2.424 0.268 - 1TET C13 15 1.299 2.367 -0.098 - 1TET C14 16 1.252 2.279 -0.199 - 1TET C15 17 1.302 2.274 -0.330 - 1TET C16 18 1.406 2.356 -0.361 - 1TET C17 19 1.464 2.443 -0.263 - 1TET C18 20 1.403 2.450 -0.136 - 1TET C19 21 1.570 2.541 -0.310 - 1TET N1 22 1.639 2.608 -0.195 - 1TET C20 23 1.509 2.647 -0.406 - 1TET C21 24 1.521 2.236 0.112 - 1TET C22 25 1.661 2.220 0.134 - 1TET H1 26 1.710 2.483 0.338 - 1TET H2 27 1.479 2.515 0.303 - 1TET H3 28 1.036 2.390 -0.050 - 1TET H4 29 0.860 2.507 0.339 - 1TET H5 30 0.851 2.330 0.294 - 1TET H6 31 0.721 2.439 0.253 - 1TET H7 32 1.058 2.490 0.363 - 1TET H8 33 1.290 2.445 0.361 - 1TET H9 34 1.177 2.208 -0.164 - 1TET H10 35 1.261 2.203 -0.401 - 1TET H11 36 1.442 2.344 -0.463 - 1TET H12 37 1.442 2.523 -0.065 - 1TET H13 38 1.644 2.483 -0.364 - 1TET H14 39 1.620 2.708 -0.179 - 1TET H15 40 1.588 2.711 -0.445 - 1TET H16 41 1.434 2.711 -0.359 - 1TET H17 42 1.468 2.602 -0.497 - 1TET H18 43 1.477 2.165 0.042 - 1TET H19 44 1.706 2.128 0.099 - 2TET C23 45 1.743 2.554 -0.116 - 2TET O3 46 1.788 2.446 -0.140 - 2TET C24 47 1.792 2.622 0.001 - 2TET C25 48 1.711 2.712 0.070 - 2TET C26 49 1.768 2.785 0.180 - 2TET C27 50 1.897 2.751 0.225 - 2TET C28 51 1.958 2.814 0.342 - 2TET C29 52 1.956 2.957 0.368 - 2TET C30 53 2.020 3.007 0.484 - 2TET C31 54 2.084 2.921 0.580 - 2TET O4 55 2.142 2.976 0.686 - 2TET C32 56 2.096 2.942 0.809 - 2TET C33 57 2.073 2.780 0.559 - 2TET C34 58 2.014 2.732 0.439 - 2TET C35 59 1.902 3.062 0.277 - 2TET C36 60 1.934 3.067 0.145 - 2TET C37 61 1.872 3.162 0.064 - 2TET C38 62 1.783 3.259 0.110 - 2TET C39 63 1.753 3.262 0.249 - 2TET C40 64 1.806 3.156 0.324 - 2TET C41 65 1.670 3.370 0.311 - 2TET N2 66 1.541 3.347 0.250 - 2TET C42 67 1.724 3.509 0.275 - 2TET C43 68 1.974 2.664 0.151 - 2TET C44 69 1.923 2.599 0.042 - 2TET H20 70 1.611 2.732 0.031 - 2TET H21 71 1.709 2.856 0.237 - 2TET H22 72 2.040 3.112 0.498 - 2TET H23 73 2.179 2.962 0.878 - 2TET H24 74 2.068 2.837 0.814 - 2TET H25 75 2.015 3.012 0.831 - 2TET H26 76 2.105 2.706 0.631 - 2TET H27 77 2.009 2.624 0.430 - 2TET H28 78 2.000 2.995 0.097 - 2TET H29 79 1.892 3.157 -0.043 - 2TET H30 80 1.737 3.325 0.037 - 2TET H31 81 1.779 3.152 0.429 - 2TET H32 82 1.680 3.359 0.419 - 2TET H33 83 1.528 3.309 0.155 - 2TET H34 84 1.831 3.508 0.295 - 2TET H35 85 1.667 3.580 0.336 - 2TET H36 86 1.703 3.533 0.170 - 2TET H37 87 2.075 2.647 0.186 - 2TET H38 88 1.987 2.525 -0.005 - 3TET C45 89 1.423 3.386 0.304 - 3TET O5 90 1.424 3.418 0.419 - 3TET C46 91 1.296 3.368 0.230 - 3TET C47 92 1.186 3.310 0.298 - 3TET C48 93 1.067 3.286 0.217 - 3TET C49 94 1.057 3.334 0.087 - 3TET C50 95 0.930 3.326 0.019 - 3TET C51 96 0.870 3.206 -0.023 - 3TET C52 97 0.745 3.209 -0.081 - 3TET C53 98 0.671 3.322 -0.085 - 3TET O6 99 0.546 3.308 -0.146 - 3TET C54 100 0.474 3.429 -0.162 - 3TET C55 101 0.732 3.440 -0.044 - 3TET C56 102 0.866 3.448 0.001 - 3TET C57 103 0.938 3.072 -0.009 - 3TET C58 104 0.900 2.976 0.092 - 3TET C59 105 0.976 2.862 0.108 - 3TET C60 106 1.088 2.831 0.025 - 3TET C61 107 1.123 2.919 -0.077 - 3TET C62 108 1.045 3.032 -0.091 - 3TET C63 109 1.244 2.896 -0.168 - 3TET N3 110 1.332 3.011 -0.177 - 3TET C64 111 1.193 2.837 -0.298 - 3TET C65 112 1.167 3.409 0.031 - 3TET C66 113 1.283 3.422 0.103 - 3TET H39 114 1.186 3.277 0.401 - 3TET H40 115 0.980 3.242 0.266 - 3TET H41 116 0.714 3.114 -0.126 - 3TET H42 117 0.442 3.482 -0.072 - 3TET H43 118 0.377 3.412 -0.211 - 3TET H44 119 0.528 3.500 -0.226 - 3TET H45 120 0.680 3.535 -0.050 - 3TET H46 121 0.903 3.544 0.036 - 3TET H47 122 0.821 3.004 0.161 - 3TET H48 123 0.952 2.798 0.193 - 3TET H49 124 1.149 2.743 0.039 - 3TET H50 125 1.069 3.101 -0.172 - 3TET H51 126 1.304 2.816 -0.121 - 3TET H52 127 1.285 3.100 -0.199 - 3TET H53 128 1.273 2.845 -0.372 - 3TET H54 129 1.109 2.896 -0.335 - 3TET H55 130 1.163 2.731 -0.290 - 3TET H56 131 1.160 3.455 -0.066 - 3TET H57 132 1.361 3.477 0.052 - 4TET C67 133 1.467 3.007 -0.188 - 4TET O7 134 1.538 2.905 -0.189 - 4TET C68 135 1.526 3.138 -0.215 - 4TET C69 136 1.441 3.259 -0.217 - 4TET C70 137 1.508 3.379 -0.240 - 4TET C71 138 1.644 3.390 -0.273 - 4TET C72 139 1.702 3.521 -0.310 - 4TET C73 140 1.647 3.615 -0.405 - 4TET C74 141 1.711 3.736 -0.432 - 4TET C75 142 1.824 3.775 -0.356 - 4TET O8 143 1.876 3.896 -0.364 - 4TET C76 144 1.892 3.949 -0.501 - 4TET C77 145 1.877 3.684 -0.261 - 4TET C78 146 1.816 3.561 -0.240 - 4TET C79 147 1.515 3.593 -0.466 - 4TET C80 148 1.408 3.681 -0.438 - 4TET C81 149 1.285 3.654 -0.508 - 4TET C82 150 1.266 3.549 -0.593 - 4TET C83 151 1.372 3.464 -0.617 - 4TET C84 152 1.494 3.485 -0.548 - 4TET C85 153 1.358 3.357 -0.725 - 4TET N4 154 1.305 3.418 -0.846 - 4TET C86 155 1.253 3.244 -0.690 - 4TET C87 156 1.720 3.277 -0.254 - 4TET C88 157 1.664 3.152 -0.234 - 4TET H58 158 1.335 3.257 -0.191 - 4TET H59 159 1.445 3.467 -0.244 - 4TET H60 160 1.654 3.802 -0.496 - 4TET H61 161 1.791 3.978 -0.536 - 4TET H62 162 1.937 3.877 -0.570 - 4TET H63 163 1.958 4.035 -0.505 - 4TET H64 164 1.968 3.706 -0.206 - 4TET H65 165 1.866 3.501 -0.165 - 4TET H66 166 1.422 3.764 -0.371 - 4TET H67 167 1.205 3.724 -0.492 - 4TET H68 168 1.171 3.536 -0.644 - 4TET H69 169 1.579 3.423 -0.577 - 4TET H70 170 1.459 3.322 -0.750 - 4TET H71 171 1.204 3.435 -0.843 - 4TET H72 172 1.234 3.184 -0.778 - 4TET H73 173 1.157 3.285 -0.658 - 4TET H74 174 1.293 3.188 -0.605 - 4TET H75 175 1.828 3.284 -0.266 - 4TET H76 176 1.728 3.067 -0.216 - 5CAP C89 177 2.091 2.237 0.146 - 5CAP O9 178 1.948 2.258 0.131 - 5CAP H77 179 2.113 2.144 0.094 - 5CAP H78 180 2.129 2.225 0.248 - 5CAP H79 181 2.151 2.317 0.103 - 6CAP C90 182 1.672 3.240 -1.080 - 6CAP C91 183 1.540 3.319 -1.105 - 6CAP C92 184 1.466 3.239 -1.207 - 6CAP C93 185 1.572 3.462 -1.167 - 6CAP O10 186 1.470 3.327 -0.981 - 6CAP C94 187 1.344 3.379 -0.971 - 6CAP O11 188 1.262 3.408 -1.058 - 6CAP H80 189 1.659 3.145 -1.026 - 6CAP H81 190 1.740 3.305 -1.023 - 6CAP H82 191 1.726 3.221 -1.173 - 6CAP H83 192 1.534 3.210 -1.287 - 6CAP H84 193 1.381 3.292 -1.251 - 6CAP H85 194 1.422 3.151 -1.158 - 6CAP H86 195 1.476 3.505 -1.199 - 6CAP H87 196 1.619 3.522 -1.088 - 6CAP H88 197 1.642 3.454 -1.250 - 4.36061 4.36061 4.36061 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296000.0 - 197 - 1TET C1 1 0.951 3.373 1.139 - 1TET O1 2 1.011 3.478 1.113 - 1TET C2 3 0.997 3.255 1.059 - 1TET C3 4 1.100 3.260 0.963 - 1TET C4 5 1.146 3.146 0.897 - 1TET C5 6 1.083 3.022 0.919 - 1TET C6 7 1.140 2.900 0.857 - 1TET C7 8 1.197 2.896 0.727 - 1TET C8 9 1.256 2.780 0.678 - 1TET C9 10 1.260 2.663 0.755 - 1TET O2 11 1.327 2.566 0.689 - 1TET C10 12 1.416 2.486 0.767 - 1TET C11 13 1.199 2.663 0.878 - 1TET C12 14 1.142 2.782 0.930 - 1TET C13 15 1.195 3.010 0.633 - 1TET C14 16 1.076 3.071 0.600 - 1TET C15 17 1.067 3.179 0.506 - 1TET C16 18 1.186 3.241 0.452 - 1TET C17 19 1.308 3.183 0.485 - 1TET C18 20 1.313 3.067 0.577 - 1TET C19 21 1.433 3.246 0.431 - 1TET N1 22 1.513 3.151 0.362 - 1TET C20 23 1.519 3.318 0.537 - 1TET C21 24 0.971 3.023 1.009 - 1TET C22 25 0.933 3.134 1.078 - 1TET H1 26 1.157 3.351 0.951 - 1TET H2 27 1.229 3.157 0.827 - 1TET H3 28 1.302 2.779 0.580 - 1TET H4 29 1.483 2.433 0.698 - 1TET H5 30 1.357 2.411 0.821 - 1TET H6 31 1.486 2.538 0.833 - 1TET H7 32 1.202 2.571 0.938 - 1TET H8 33 1.085 2.764 1.021 - 1TET H9 34 0.984 3.026 0.636 - 1TET H10 35 0.973 3.227 0.480 - 1TET H11 36 1.183 3.321 0.379 - 1TET H12 37 1.409 3.026 0.602 - 1TET H13 38 1.398 3.318 0.355 - 1TET H14 39 1.529 3.061 0.409 - 1TET H15 40 1.465 3.400 0.587 - 1TET H16 41 1.612 3.359 0.495 - 1TET H17 42 1.542 3.249 0.618 - 1TET H18 43 0.915 2.931 1.023 - 1TET H19 44 0.849 3.132 1.146 - 2TET C23 45 1.589 3.173 0.248 - 2TET O3 46 1.580 3.282 0.199 - 2TET C24 47 1.668 3.059 0.196 - 2TET C25 48 1.771 3.077 0.101 - 2TET C26 49 1.842 2.967 0.050 - 2TET C27 50 1.810 2.836 0.093 - 2TET C28 51 1.896 2.723 0.042 - 2TET C29 52 1.922 2.701 -0.091 - 2TET C30 53 1.998 2.593 -0.133 - 2TET C31 54 2.056 2.503 -0.036 - 2TET O4 55 2.142 2.411 -0.085 - 2TET C32 56 2.253 2.349 -0.006 - 2TET C33 57 2.032 2.527 0.096 - 2TET C34 58 1.947 2.631 0.135 - 2TET C35 59 1.870 2.778 -0.203 - 2TET C36 60 1.956 2.847 -0.289 - 2TET C37 61 1.897 2.921 -0.396 - 2TET C38 62 1.762 2.924 -0.417 - 2TET C39 63 1.674 2.851 -0.332 - 2TET C40 64 1.734 2.786 -0.223 - 2TET C41 65 1.529 2.822 -0.364 - 2TET N2 66 1.504 2.764 -0.491 - 2TET C42 67 1.448 2.947 -0.349 - 2TET C43 68 1.715 2.819 0.192 - 2TET C44 69 1.644 2.927 0.236 - 2TET H20 70 1.801 3.174 0.063 - 2TET H21 71 1.924 2.984 -0.018 - 2TET H22 72 2.024 2.568 -0.236 - 2TET H23 73 2.326 2.307 -0.074 - 2TET H24 74 2.220 2.273 0.065 - 2TET H25 75 2.309 2.429 0.045 - 2TET H26 76 2.071 2.459 0.170 - 2TET H27 77 1.919 2.640 0.240 - 2TET H28 78 2.064 2.848 -0.270 - 2TET H29 79 1.965 2.982 -0.453 - 2TET H30 80 1.723 2.977 -0.503 - 2TET H31 81 1.684 2.708 -0.166 - 2TET H32 82 1.491 2.749 -0.293 - 2TET H33 83 1.512 2.819 -0.576 - 2TET H34 84 1.486 3.030 -0.410 - 2TET H35 85 1.439 2.977 -0.245 - 2TET H36 86 1.348 2.926 -0.389 - 2TET H37 87 1.678 2.723 0.229 - 2TET H38 88 1.563 2.902 0.304 - 3TET C45 89 1.476 2.630 -0.513 - 3TET O5 90 1.477 2.553 -0.415 - 3TET C46 91 1.437 2.588 -0.646 - 3TET C47 92 1.467 2.460 -0.689 - 3TET C48 93 1.429 2.424 -0.812 - 3TET C49 94 1.358 2.504 -0.899 - 3TET C50 95 1.320 2.457 -1.034 - 3TET C51 96 1.346 2.519 -1.156 - 3TET C52 97 1.315 2.441 -1.278 - 3TET C53 98 1.238 2.329 -1.269 - 3TET O6 99 1.210 2.262 -1.385 - 3TET C54 100 1.098 2.170 -1.388 - 3TET C55 101 1.205 2.279 -1.147 - 3TET C56 102 1.253 2.336 -1.032 - 3TET C57 103 1.428 2.648 -1.159 - 3TET C58 104 1.385 2.741 -1.252 - 3TET C59 105 1.459 2.861 -1.269 - 3TET C60 106 1.558 2.889 -1.174 - 3TET C61 107 1.604 2.797 -1.081 - 3TET C62 108 1.539 2.674 -1.079 - 3TET C63 109 1.723 2.824 -0.983 - 3TET N3 110 1.705 2.954 -0.925 - 3TET C64 111 1.866 2.827 -1.050 - 3TET C65 112 1.333 2.633 -0.858 - 3TET C66 113 1.377 2.677 -0.733 - 3TET H39 114 1.525 2.392 -0.627 - 3TET H40 115 1.472 2.332 -0.853 - 3TET H41 116 1.348 2.475 -1.375 - 3TET H42 117 1.117 2.080 -1.329 - 3TET H43 118 1.083 2.145 -1.494 - 3TET H44 119 1.009 2.220 -1.350 - 3TET H45 120 1.142 2.191 -1.130 - 3TET H46 121 1.232 2.288 -0.936 - 3TET H47 122 1.305 2.719 -1.321 - 3TET H48 123 1.436 2.931 -1.348 - 3TET H49 124 1.614 2.982 -1.172 - 3TET H50 125 1.569 2.597 -1.008 - 3TET H51 126 1.716 2.743 -0.909 - 3TET H52 127 1.759 3.032 -0.961 - 3TET H53 128 1.885 2.920 -1.105 - 3TET H54 129 1.888 2.738 -1.110 - 3TET H55 130 1.944 2.827 -0.972 - 3TET H56 131 1.277 2.703 -0.920 - 3TET H57 132 1.344 2.774 -0.696 - 4TET C67 133 1.652 2.977 -0.800 - 4TET O7 134 1.580 2.891 -0.756 - 4TET C68 135 1.661 3.111 -0.742 - 4TET C69 136 1.762 3.205 -0.769 - 4TET C70 137 1.760 3.331 -0.714 - 4TET C71 138 1.658 3.368 -0.623 - 4TET C72 139 1.659 3.506 -0.561 - 4TET C73 140 1.627 3.540 -0.428 - 4TET C74 141 1.614 3.673 -0.386 - 4TET C75 142 1.637 3.784 -0.478 - 4TET O8 143 1.612 3.913 -0.454 - 4TET C76 144 1.649 3.966 -0.330 - 4TET C77 145 1.674 3.745 -0.609 - 4TET C78 146 1.679 3.616 -0.653 - 4TET C79 147 1.597 3.437 -0.330 - 4TET C80 148 1.684 3.328 -0.314 - 4TET C81 149 1.653 3.222 -0.233 - 4TET C82 150 1.546 3.232 -0.144 - 4TET C83 151 1.452 3.339 -0.153 - 4TET C84 152 1.481 3.444 -0.247 - 4TET C85 153 1.325 3.345 -0.073 - 4TET N4 154 1.351 3.402 0.059 - 4TET C86 155 1.264 3.204 -0.040 - 4TET C87 156 1.561 3.273 -0.587 - 4TET C88 157 1.561 3.151 -0.652 - 4TET H58 158 1.837 3.182 -0.843 - 4TET H59 159 1.837 3.406 -0.726 - 4TET H60 160 1.581 3.696 -0.285 - 4TET H61 161 1.757 3.962 -0.310 - 4TET H62 162 1.596 3.920 -0.246 - 4TET H63 163 1.625 4.072 -0.335 - 4TET H64 164 1.697 3.819 -0.686 - 4TET H65 165 1.703 3.601 -0.759 - 4TET H66 166 1.773 3.321 -0.377 - 4TET H67 167 1.723 3.140 -0.244 - 4TET H68 168 1.523 3.155 -0.071 - 4TET H69 169 1.412 3.528 -0.248 - 4TET H70 170 1.256 3.410 -0.129 - 4TET H71 171 1.399 3.338 0.123 - 4TET H72 172 1.266 3.148 -0.134 - 4TET H73 173 1.160 3.211 -0.005 - 4TET H74 174 1.317 3.156 0.043 - 4TET H75 175 1.484 3.303 -0.516 - 4TET H76 176 1.473 3.093 -0.624 - 5CAP C89 177 0.801 3.473 1.299 - 5CAP O9 178 0.865 3.355 1.241 - 5CAP H77 179 0.731 3.514 1.225 - 5CAP H78 180 0.877 3.545 1.331 - 5CAP H79 181 0.747 3.455 1.393 - 6CAP C90 182 1.329 3.778 0.263 - 6CAP C91 183 1.259 3.652 0.309 - 6CAP C92 184 1.105 3.671 0.306 - 6CAP C93 185 1.294 3.622 0.449 - 6CAP O10 186 1.312 3.537 0.239 - 6CAP C94 187 1.295 3.519 0.111 - 6CAP O11 188 1.227 3.593 0.038 - 6CAP H80 189 1.438 3.765 0.253 - 6CAP H81 190 1.308 3.855 0.336 - 6CAP H82 191 1.284 3.807 0.167 - 6CAP H83 192 1.084 3.760 0.367 - 6CAP H84 193 1.050 3.591 0.354 - 6CAP H85 194 1.073 3.685 0.202 - 6CAP H86 195 1.394 3.657 0.474 - 6CAP H87 196 1.231 3.682 0.516 - 6CAP H88 197 1.289 3.515 0.475 - 4.33043 4.33043 4.33043 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6000.0 - 197 - 1TET C1 1 1.502 3.099 0.583 - 1TET O1 2 1.513 3.211 0.629 - 1TET C2 3 1.364 3.051 0.558 - 1TET C3 4 1.256 3.139 0.564 - 1TET C4 5 1.128 3.100 0.527 - 1TET C5 6 1.104 2.968 0.488 - 1TET C6 7 0.964 2.921 0.464 - 1TET C7 8 0.928 2.839 0.358 - 1TET C8 9 0.792 2.800 0.360 - 1TET C9 10 0.701 2.842 0.453 - 1TET O2 11 0.569 2.812 0.435 - 1TET C10 12 0.474 2.913 0.468 - 1TET C11 13 0.743 2.916 0.563 - 1TET C12 14 0.873 2.965 0.561 - 1TET C13 15 1.005 2.815 0.242 - 1TET C14 16 1.029 2.680 0.203 - 1TET C15 17 1.114 2.652 0.092 - 1TET C16 18 1.172 2.761 0.025 - 1TET C17 19 1.142 2.897 0.058 - 1TET C18 20 1.059 2.915 0.172 - 1TET C19 21 1.196 3.009 -0.025 - 1TET N1 22 1.341 3.032 0.003 - 1TET C20 23 1.137 3.142 -0.015 - 1TET C21 24 1.216 2.879 0.491 - 1TET C22 25 1.346 2.915 0.523 - 1TET H1 26 1.271 3.245 0.586 - 1TET H2 27 1.053 3.177 0.525 - 1TET H3 28 0.763 2.735 0.279 - 1TET H4 29 0.386 2.895 0.406 - 1TET H5 30 0.509 3.012 0.437 - 1TET H6 31 0.449 2.909 0.575 - 1TET H7 32 0.679 2.942 0.647 - 1TET H8 33 0.912 3.027 0.642 - 1TET H9 34 0.972 2.601 0.251 - 1TET H10 35 1.135 2.553 0.055 - 1TET H11 36 1.241 2.742 -0.058 - 1TET H12 37 1.052 3.018 0.206 - 1TET H13 38 1.168 2.973 -0.124 - 1TET H14 39 1.363 3.023 0.102 - 1TET H15 40 1.036 3.148 -0.057 - 1TET H16 41 1.204 3.217 -0.059 - 1TET H17 42 1.128 3.177 0.089 - 1TET H18 43 1.186 2.779 0.463 - 1TET H19 44 1.428 2.845 0.519 - 2TET C23 45 1.445 2.993 -0.079 - 2TET O3 46 1.410 2.974 -0.196 - 2TET C24 47 1.583 3.000 -0.039 - 2TET C25 48 1.630 3.031 0.086 - 2TET C26 49 1.768 3.022 0.125 - 2TET C27 50 1.872 2.987 0.033 - 2TET C28 51 2.014 2.979 0.076 - 2TET C29 52 2.110 2.877 0.038 - 2TET C30 53 2.244 2.897 0.081 - 2TET C31 54 2.283 3.002 0.156 - 2TET O4 55 2.411 3.025 0.190 - 2TET C32 56 2.508 3.017 0.092 - 2TET C33 57 2.190 3.095 0.201 - 2TET C34 58 2.055 3.083 0.165 - 2TET C35 59 2.084 2.773 -0.060 - 2TET C36 60 2.151 2.756 -0.179 - 2TET C37 61 2.124 2.653 -0.271 - 2TET C38 62 2.031 2.557 -0.238 - 2TET C39 63 1.955 2.571 -0.116 - 2TET C40 64 1.983 2.683 -0.029 - 2TET C41 65 1.843 2.472 -0.085 - 2TET N2 66 1.724 2.532 -0.142 - 2TET C42 67 1.844 2.433 0.065 - 2TET C43 68 1.820 2.962 -0.096 - 2TET C44 69 1.683 2.966 -0.135 - 2TET H20 70 1.558 3.072 0.158 - 2TET H21 71 1.787 3.044 0.229 - 2TET H22 72 2.320 2.828 0.048 - 2TET H23 73 2.467 3.041 -0.007 - 2TET H24 74 2.564 2.924 0.085 - 2TET H25 75 2.582 3.096 0.111 - 2TET H26 76 2.225 3.173 0.268 - 2TET H27 77 1.991 3.160 0.208 - 2TET H28 78 2.238 2.818 -0.196 - 2TET H29 79 2.185 2.643 -0.361 - 2TET H30 80 2.013 2.476 -0.309 - 2TET H31 81 1.921 2.701 0.057 - 2TET H32 82 1.862 2.379 -0.139 - 2TET H33 83 1.726 2.629 -0.172 - 2TET H34 84 1.778 2.347 0.084 - 2TET H35 85 1.800 2.518 0.119 - 2TET H36 86 1.948 2.414 0.089 - 2TET H37 87 1.890 2.925 -0.170 - 2TET H38 88 1.666 2.946 -0.240 - 3TET C45 89 1.611 2.462 -0.171 - 3TET O5 90 1.617 2.343 -0.140 - 3TET C46 91 1.486 2.529 -0.223 - 3TET C47 92 1.492 2.657 -0.283 - 3TET C48 93 1.378 2.711 -0.346 - 3TET C49 94 1.252 2.658 -0.332 - 3TET C50 95 1.137 2.718 -0.390 - 3TET C51 96 1.140 2.787 -0.514 - 3TET C52 97 1.035 2.871 -0.549 - 3TET C53 98 0.919 2.886 -0.474 - 3TET O6 99 0.808 2.951 -0.519 - 3TET C54 100 0.805 3.006 -0.654 - 3TET C55 101 0.911 2.818 -0.349 - 3TET C56 102 1.021 2.732 -0.307 - 3TET C57 103 1.256 2.780 -0.611 - 3TET C58 104 1.310 2.663 -0.659 - 3TET C59 105 1.410 2.665 -0.755 - 3TET C60 106 1.456 2.787 -0.804 - 3TET C61 107 1.415 2.908 -0.756 - 3TET C62 108 1.313 2.900 -0.661 - 3TET C63 109 1.486 3.037 -0.807 - 3TET N3 110 1.537 3.109 -0.694 - 3TET C64 111 1.388 3.129 -0.878 - 3TET C65 112 1.243 2.532 -0.261 - 3TET C66 113 1.359 2.469 -0.217 - 3TET H39 114 1.587 2.708 -0.298 - 3TET H40 115 1.404 2.802 -0.399 - 3TET H41 116 1.049 2.917 -0.645 - 3TET H42 117 0.715 3.065 -0.665 - 3TET H43 118 0.802 2.937 -0.739 - 3TET H44 119 0.891 3.072 -0.673 - 3TET H45 120 0.821 2.830 -0.289 - 3TET H46 121 1.026 2.697 -0.204 - 3TET H47 122 1.268 2.570 -0.621 - 3TET H48 123 1.448 2.567 -0.785 - 3TET H49 124 1.542 2.782 -0.871 - 3TET H50 125 1.277 2.995 -0.623 - 3TET H51 126 1.560 3.004 -0.881 - 3TET H52 127 1.470 3.163 -0.639 - 3TET H53 128 1.341 3.079 -0.963 - 3TET H54 129 1.439 3.221 -0.913 - 3TET H55 130 1.305 3.162 -0.814 - 3TET H56 131 1.146 2.486 -0.248 - 3TET H57 132 1.346 2.375 -0.164 - 4TET C67 133 1.668 3.106 -0.654 - 4TET O7 134 1.754 3.055 -0.725 - 4TET C68 135 1.715 3.158 -0.524 - 4TET C69 136 1.848 3.200 -0.513 - 4TET C70 137 1.888 3.262 -0.395 - 4TET C71 138 1.802 3.273 -0.287 - 4TET C72 139 1.849 3.339 -0.166 - 4TET C73 140 1.776 3.429 -0.087 - 4TET C74 141 1.832 3.481 0.029 - 4TET C75 142 1.955 3.435 0.079 - 4TET O8 143 2.020 3.486 0.192 - 4TET C76 144 1.951 3.584 0.265 - 4TET C77 145 2.019 3.340 0.003 - 4TET C78 146 1.969 3.292 -0.118 - 4TET C79 147 1.641 3.475 -0.126 - 4TET C80 148 1.536 3.450 -0.040 - 4TET C81 149 1.398 3.472 -0.065 - 4TET C82 150 1.369 3.526 -0.190 - 4TET C83 151 1.473 3.551 -0.285 - 4TET C84 152 1.607 3.527 -0.249 - 4TET C85 153 1.440 3.603 -0.419 - 4TET N4 154 1.444 3.494 -0.518 - 4TET C86 155 1.534 3.710 -0.474 - 4TET C87 156 1.672 3.222 -0.295 - 4TET C88 157 1.628 3.168 -0.415 - 4TET H58 158 1.912 3.200 -0.601 - 4TET H59 159 1.991 3.294 -0.389 - 4TET H60 160 1.772 3.553 0.084 - 4TET H61 161 1.922 3.662 0.193 - 4TET H62 162 2.020 3.632 0.335 - 4TET H63 163 1.862 3.547 0.318 - 4TET H64 164 2.117 3.304 0.035 - 4TET H65 165 2.037 3.218 -0.160 - 4TET H66 166 1.556 3.400 0.055 - 4TET H67 167 1.321 3.452 0.009 - 4TET H68 168 1.265 3.552 -0.210 - 4TET H69 169 1.689 3.549 -0.317 - 4TET H70 170 1.339 3.646 -0.417 - 4TET H71 171 1.521 3.479 -0.584 - 4TET H72 172 1.563 3.779 -0.394 - 4TET H73 173 1.484 3.765 -0.554 - 4TET H74 174 1.625 3.663 -0.513 - 4TET H75 175 1.602 3.239 -0.213 - 4TET H76 176 1.525 3.133 -0.419 - 5CAP C89 177 1.740 3.055 0.599 - 5CAP O9 178 1.607 3.015 0.555 - 5CAP H77 179 1.816 2.996 0.545 - 5CAP H78 180 1.759 3.039 0.705 - 5CAP H79 181 1.763 3.162 0.587 - 6CAP C90 182 1.078 3.256 -0.558 - 6CAP C91 183 1.148 3.298 -0.428 - 6CAP C92 184 1.214 3.173 -0.377 - 6CAP C93 185 1.041 3.347 -0.328 - 6CAP O10 186 1.234 3.408 -0.440 - 6CAP C94 187 1.351 3.397 -0.513 - 6CAP O11 188 1.374 3.312 -0.596 - 6CAP H80 189 1.155 3.232 -0.633 - 6CAP H81 190 1.014 3.337 -0.593 - 6CAP H82 191 1.016 3.168 -0.537 - 6CAP H83 192 1.266 3.125 -0.460 - 6CAP H84 193 1.149 3.101 -0.326 - 6CAP H85 194 1.297 3.191 -0.307 - 6CAP H86 195 1.002 3.440 -0.372 - 6CAP H87 196 0.958 3.277 -0.338 - 6CAP H88 197 1.074 3.369 -0.226 - 4.35631 4.35631 4.35631 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12000.0 - 197 - 1TET C1 1 1.530 2.515 0.193 - 1TET O1 2 1.594 2.593 0.125 - 1TET C2 3 1.406 2.567 0.256 - 1TET C3 4 1.310 2.478 0.315 - 1TET C4 5 1.193 2.523 0.368 - 1TET C5 6 1.159 2.660 0.354 - 1TET C6 7 1.022 2.708 0.385 - 1TET C7 8 0.986 2.822 0.462 - 1TET C8 9 0.848 2.865 0.481 - 1TET C9 10 0.743 2.796 0.422 - 1TET O2 11 0.610 2.828 0.428 - 1TET C10 12 0.567 2.920 0.522 - 1TET C11 13 0.778 2.684 0.340 - 1TET C12 14 0.915 2.649 0.316 - 1TET C13 15 1.086 2.895 0.540 - 1TET C14 16 1.092 3.038 0.556 - 1TET C15 17 1.201 3.095 0.629 - 1TET C16 18 1.295 3.017 0.698 - 1TET C17 19 1.282 2.878 0.697 - 1TET C18 20 1.183 2.819 0.615 - 1TET C19 21 1.370 2.797 0.787 - 1TET N1 22 1.466 2.717 0.706 - 1TET C20 23 1.295 2.703 0.881 - 1TET C21 24 1.252 2.754 0.294 - 1TET C22 25 1.379 2.705 0.246 - 1TET H1 26 1.332 2.372 0.310 - 1TET H2 27 1.112 2.462 0.407 - 1TET H3 28 0.828 2.951 0.543 - 1TET H4 29 0.459 2.930 0.523 - 1TET H5 30 0.599 3.021 0.496 - 1TET H6 31 0.602 2.896 0.623 - 1TET H7 32 0.700 2.625 0.291 - 1TET H8 33 0.942 2.567 0.250 - 1TET H9 34 1.022 3.106 0.509 - 1TET H10 35 1.209 3.202 0.631 - 1TET H11 36 1.368 3.068 0.759 - 1TET H12 37 1.183 2.711 0.613 - 1TET H13 38 1.421 2.871 0.850 - 1TET H14 39 1.439 2.689 0.612 - 1TET H15 40 1.258 2.613 0.829 - 1TET H16 41 1.211 2.755 0.927 - 1TET H17 42 1.361 2.670 0.962 - 1TET H18 43 1.224 2.858 0.275 - 1TET H19 44 1.447 2.780 0.206 - 2TET C23 45 1.592 2.690 0.755 - 2TET O3 46 1.621 2.721 0.868 - 2TET C24 47 1.696 2.626 0.662 - 2TET C25 48 1.681 2.592 0.533 - 2TET C26 49 1.788 2.541 0.455 - 2TET C27 50 1.914 2.514 0.515 - 2TET C28 51 2.018 2.448 0.444 - 2TET C29 52 2.065 2.498 0.314 - 2TET C30 53 2.142 2.408 0.245 - 2TET C31 54 2.173 2.278 0.286 - 2TET O4 55 2.255 2.204 0.202 - 2TET C32 56 2.278 2.071 0.242 - 2TET C33 57 2.126 2.231 0.409 - 2TET C34 58 2.051 2.314 0.488 - 2TET C35 59 2.055 2.635 0.263 - 2TET C36 60 2.062 2.741 0.354 - 2TET C37 61 2.065 2.871 0.312 - 2TET C38 62 2.061 2.902 0.180 - 2TET C39 63 2.040 2.802 0.083 - 2TET C40 64 2.043 2.669 0.125 - 2TET C41 65 2.031 2.824 -0.067 - 2TET N2 66 1.898 2.788 -0.109 - 2TET C42 67 2.133 2.735 -0.148 - 2TET C43 68 1.929 2.547 0.643 - 2TET C44 69 1.828 2.612 0.712 - 2TET H20 70 1.586 2.610 0.486 - 2TET H21 71 1.778 2.509 0.352 - 2TET H22 72 2.183 2.435 0.148 - 2TET H23 73 2.188 2.010 0.226 - 2TET H24 74 2.316 2.061 0.344 - 2TET H25 75 2.355 2.046 0.168 - 2TET H26 76 2.144 2.133 0.455 - 2TET H27 77 2.014 2.278 0.584 - 2TET H28 78 2.079 2.713 0.456 - 2TET H29 79 2.081 2.943 0.390 - 2TET H30 80 2.067 3.007 0.154 - 2TET H31 81 2.017 2.594 0.051 - 2TET H32 82 2.053 2.928 -0.090 - 2TET H33 83 1.852 2.713 -0.059 - 2TET H34 84 2.112 2.765 -0.252 - 2TET H35 85 2.111 2.629 -0.136 - 2TET H36 86 2.239 2.757 -0.134 - 2TET H37 87 2.023 2.538 0.697 - 2TET H38 88 1.847 2.650 0.812 - 3TET C45 89 1.833 2.838 -0.219 - 3TET O5 90 1.892 2.914 -0.290 - 3TET C46 91 1.707 2.784 -0.274 - 3TET C47 92 1.631 2.691 -0.202 - 3TET C48 93 1.515 2.635 -0.255 - 3TET C49 94 1.461 2.676 -0.373 - 3TET C50 95 1.328 2.637 -0.427 - 3TET C51 96 1.245 2.720 -0.513 - 3TET C52 97 1.129 2.666 -0.573 - 3TET C53 98 1.094 2.532 -0.550 - 3TET O6 99 0.983 2.485 -0.610 - 3TET C54 100 0.948 2.344 -0.604 - 3TET C55 101 1.168 2.458 -0.461 - 3TET C56 102 1.291 2.508 -0.405 - 3TET C57 103 1.275 2.855 -0.552 - 3TET C58 104 1.279 2.901 -0.686 - 3TET C59 105 1.321 3.028 -0.708 - 3TET C60 106 1.358 3.118 -0.609 - 3TET C61 107 1.356 3.072 -0.474 - 3TET C62 108 1.306 2.944 -0.449 - 3TET C63 109 1.396 3.162 -0.359 - 3TET N3 110 1.448 3.297 -0.395 - 3TET C64 111 1.511 3.108 -0.274 - 3TET C65 112 1.548 2.754 -0.452 - 3TET C66 113 1.665 2.811 -0.406 - 3TET H39 114 1.658 2.664 -0.101 - 3TET H40 115 1.460 2.562 -0.197 - 3TET H41 116 1.074 2.720 -0.649 - 3TET H42 117 0.850 2.331 -0.651 - 3TET H43 118 0.939 2.308 -0.501 - 3TET H44 119 1.024 2.284 -0.657 - 3TET H45 120 1.137 2.358 -0.432 - 3TET H46 121 1.352 2.438 -0.348 - 3TET H47 122 1.258 2.835 -0.770 - 3TET H48 123 1.318 3.075 -0.806 - 3TET H49 124 1.394 3.217 -0.634 - 3TET H50 125 1.312 2.904 -0.348 - 3TET H51 126 1.306 3.180 -0.299 - 3TET H52 127 1.542 3.298 -0.434 - 3TET H53 128 1.490 3.003 -0.251 - 3TET H54 129 1.529 3.159 -0.179 - 3TET H55 130 1.603 3.113 -0.332 - 3TET H56 131 1.517 2.791 -0.550 - 3TET H57 132 1.721 2.879 -0.470 - 4TET C67 133 1.398 3.420 -0.350 - 4TET O7 134 1.288 3.422 -0.300 - 4TET C68 135 1.471 3.541 -0.398 - 4TET C69 136 1.581 3.529 -0.477 - 4TET C70 137 1.653 3.640 -0.525 - 4TET C71 138 1.610 3.771 -0.486 - 4TET C72 139 1.688 3.887 -0.531 - 4TET C73 140 1.625 4.002 -0.584 - 4TET C74 141 1.698 4.113 -0.622 - 4TET C75 142 1.834 4.112 -0.607 - 4TET O8 143 1.903 4.221 -0.631 - 4TET C76 144 1.893 4.266 -0.763 - 4TET C77 145 1.902 3.999 -0.565 - 4TET C78 146 1.832 3.888 -0.534 - 4TET C79 147 1.482 4.013 -0.611 - 4TET C80 148 1.401 4.124 -0.565 - 4TET C81 149 1.265 4.132 -0.606 - 4TET C82 150 1.213 4.035 -0.695 - 4TET C83 151 1.295 3.930 -0.738 - 4TET C84 152 1.423 3.922 -0.696 - 4TET C85 153 1.237 3.816 -0.819 - 4TET N4 154 1.309 3.686 -0.795 - 4TET C86 155 1.243 3.846 -0.967 - 4TET C87 156 1.499 3.785 -0.407 - 4TET C88 157 1.433 3.672 -0.357 - 4TET H58 158 1.621 3.431 -0.500 - 4TET H59 159 1.745 3.629 -0.584 - 4TET H60 160 1.641 4.199 -0.657 - 4TET H61 161 1.793 4.304 -0.782 - 4TET H62 162 1.914 4.188 -0.838 - 4TET H63 163 1.968 4.344 -0.780 - 4TET H64 164 2.010 3.994 -0.556 - 4TET H65 165 1.879 3.798 -0.497 - 4TET H66 166 1.446 4.187 -0.491 - 4TET H67 167 1.203 4.214 -0.570 - 4TET H68 168 1.111 4.056 -0.726 - 4TET H69 169 1.486 3.841 -0.731 - 4TET H70 170 1.135 3.799 -0.783 - 4TET H71 171 1.405 3.683 -0.828 - 4TET H72 172 1.346 3.826 -1.000 - 4TET H73 173 1.209 3.948 -0.981 - 4TET H74 174 1.181 3.775 -1.021 - 4TET H75 175 1.459 3.881 -0.376 - 4TET H76 176 1.342 3.687 -0.298 - 5CAP C89 177 1.677 2.337 0.147 - 5CAP O9 178 1.567 2.386 0.224 - 5CAP H77 179 1.706 2.242 0.193 - 5CAP H78 180 1.760 2.408 0.149 - 5CAP H79 181 1.643 2.330 0.043 - 6CAP C90 182 0.877 3.466 -0.797 - 6CAP C91 183 1.031 3.441 -0.808 - 6CAP C92 184 1.064 3.359 -0.930 - 6CAP C93 185 1.064 3.352 -0.679 - 6CAP O10 186 1.105 3.565 -0.810 - 6CAP C94 187 1.240 3.567 -0.793 - 6CAP O11 188 1.311 3.466 -0.788 - 6CAP H80 189 0.815 3.379 -0.817 - 6CAP H81 190 0.840 3.537 -0.870 - 6CAP H82 191 0.855 3.508 -0.699 - 6CAP H83 192 0.988 3.281 -0.938 - 6CAP H84 193 1.161 3.311 -0.930 - 6CAP H85 194 1.057 3.414 -1.024 - 6CAP H86 195 1.154 3.291 -0.695 - 6CAP H87 196 1.074 3.409 -0.587 - 6CAP H88 197 0.974 3.290 -0.667 - 4.35794 4.35794 4.35794 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14000.0 - 197 - 1TET C1 1 1.645 2.550 0.153 - 1TET O1 2 1.759 2.605 0.126 - 1TET C2 3 1.533 2.637 0.212 - 1TET C3 4 1.409 2.581 0.253 - 1TET C4 5 1.307 2.662 0.298 - 1TET C5 6 1.315 2.796 0.306 - 1TET C6 7 1.214 2.894 0.356 - 1TET C7 8 1.245 2.995 0.449 - 1TET C8 9 1.147 3.090 0.489 - 1TET C9 10 1.024 3.090 0.426 - 1TET O2 11 0.934 3.191 0.456 - 1TET C10 12 0.819 3.215 0.375 - 1TET C11 13 0.986 2.976 0.347 - 1TET C12 14 1.079 2.879 0.305 - 1TET C13 15 1.370 2.994 0.525 - 1TET C14 16 1.442 3.113 0.515 - 1TET C15 17 1.558 3.135 0.591 - 1TET C16 18 1.609 3.035 0.678 - 1TET C17 19 1.530 2.920 0.693 - 1TET C18 20 1.418 2.894 0.613 - 1TET C19 21 1.583 2.816 0.792 - 1TET N1 22 1.660 2.713 0.715 - 1TET C20 23 1.466 2.746 0.869 - 1TET C21 24 1.442 2.851 0.264 - 1TET C22 25 1.542 2.774 0.210 - 1TET H1 26 1.383 2.476 0.250 - 1TET H2 27 1.216 2.611 0.327 - 1TET H3 28 1.184 3.160 0.562 - 1TET H4 29 0.776 3.305 0.418 - 1TET H5 30 0.748 3.133 0.386 - 1TET H6 31 0.847 3.222 0.269 - 1TET H7 32 0.881 2.957 0.326 - 1TET H8 33 1.052 2.790 0.250 - 1TET H9 34 1.410 3.188 0.443 - 1TET H10 35 1.615 3.229 0.582 - 1TET H11 36 1.699 3.045 0.738 - 1TET H12 37 1.369 2.797 0.610 - 1TET H13 38 1.633 2.866 0.876 - 1TET H14 39 1.632 2.694 0.619 - 1TET H15 40 1.511 2.689 0.951 - 1TET H16 41 1.426 2.675 0.796 - 1TET H17 42 1.388 2.813 0.905 - 1TET H18 43 1.456 2.958 0.253 - 1TET H19 44 1.626 2.823 0.162 - 2TET C23 45 1.787 2.673 0.751 - 2TET O3 46 1.829 2.695 0.864 - 2TET C24 47 1.863 2.590 0.659 - 2TET C25 48 1.839 2.586 0.519 - 2TET C26 49 1.919 2.507 0.433 - 2TET C27 50 2.032 2.446 0.486 - 2TET C28 51 2.119 2.351 0.407 - 2TET C29 52 2.173 2.388 0.280 - 2TET C30 53 2.261 2.298 0.216 - 2TET C31 54 2.287 2.172 0.264 - 2TET O4 55 2.349 2.080 0.184 - 2TET C32 56 2.382 1.941 0.232 - 2TET C33 57 2.236 2.142 0.392 - 2TET C34 58 2.151 2.226 0.467 - 2TET C35 59 2.147 2.510 0.206 - 2TET C36 60 2.174 2.635 0.271 - 2TET C37 61 2.158 2.750 0.189 - 2TET C38 62 2.112 2.741 0.054 - 2TET C39 63 2.087 2.620 -0.007 - 2TET C40 64 2.106 2.502 0.070 - 2TET C41 65 2.046 2.619 -0.154 - 2TET N2 66 1.901 2.638 -0.167 - 2TET C42 67 2.101 2.502 -0.229 - 2TET C43 68 2.064 2.453 0.625 - 2TET C44 69 1.976 2.522 0.707 - 2TET H20 70 1.754 2.644 0.482 - 2TET H21 71 1.900 2.507 0.325 - 2TET H22 72 2.295 2.340 0.123 - 2TET H23 73 2.441 1.888 0.157 - 2TET H24 74 2.293 1.886 0.260 - 2TET H25 75 2.430 1.954 0.329 - 2TET H26 76 2.257 2.046 0.437 - 2TET H27 77 2.117 2.188 0.563 - 2TET H28 78 2.210 2.649 0.372 - 2TET H29 79 2.175 2.846 0.236 - 2TET H30 80 2.103 2.829 -0.009 - 2TET H31 81 2.089 2.410 0.014 - 2TET H32 82 2.087 2.706 -0.208 - 2TET H33 83 1.845 2.632 -0.083 - 2TET H34 84 2.039 2.413 -0.220 - 2TET H35 85 2.201 2.486 -0.190 - 2TET H36 86 2.116 2.516 -0.337 - 2TET H37 87 2.159 2.415 0.660 - 2TET H38 88 2.004 2.524 0.812 - 3TET C45 89 1.833 2.673 -0.283 - 3TET O5 90 1.896 2.696 -0.380 - 3TET C46 91 1.683 2.679 -0.288 - 3TET C47 92 1.607 2.700 -0.173 - 3TET C48 93 1.471 2.709 -0.171 - 3TET C49 94 1.398 2.684 -0.288 - 3TET C50 95 1.249 2.685 -0.285 - 3TET C51 96 1.173 2.776 -0.354 - 3TET C52 97 1.032 2.767 -0.357 - 3TET C53 98 0.971 2.666 -0.286 - 3TET O6 99 0.833 2.652 -0.280 - 3TET C54 100 0.746 2.752 -0.339 - 3TET C55 101 1.051 2.574 -0.218 - 3TET C56 102 1.189 2.584 -0.214 - 3TET C57 103 1.228 2.888 -0.437 - 3TET C58 104 1.171 2.920 -0.560 - 3TET C59 105 1.218 3.020 -0.639 - 3TET C60 106 1.320 3.100 -0.599 - 3TET C61 107 1.380 3.077 -0.470 - 3TET C62 108 1.342 2.963 -0.395 - 3TET C63 109 1.486 3.171 -0.424 - 3TET N3 110 1.438 3.305 -0.459 - 3TET C64 111 1.621 3.143 -0.498 - 3TET C65 112 1.474 2.653 -0.402 - 3TET C66 113 1.611 2.649 -0.403 - 3TET H39 114 1.655 2.728 -0.079 - 3TET H40 115 1.425 2.726 -0.074 - 3TET H41 116 0.976 2.849 -0.401 - 3TET H42 117 0.763 2.755 -0.447 - 3TET H43 118 0.759 2.850 -0.292 - 3TET H44 119 0.641 2.724 -0.324 - 3TET H45 120 0.998 2.489 -0.175 - 3TET H46 121 1.245 2.516 -0.152 - 3TET H47 122 1.085 2.864 -0.598 - 3TET H48 123 1.169 3.049 -0.732 - 3TET H49 124 1.350 3.183 -0.663 - 3TET H50 125 1.376 2.946 -0.294 - 3TET H51 126 1.491 3.163 -0.315 - 3TET H52 127 1.375 3.325 -0.537 - 3TET H53 128 1.676 3.057 -0.457 - 3TET H54 129 1.693 3.225 -0.490 - 3TET H55 130 1.602 3.119 -0.602 - 3TET H56 131 1.429 2.625 -0.497 - 3TET H57 132 1.669 2.619 -0.490 - 4TET C67 133 1.472 3.420 -0.396 - 4TET O7 134 1.559 3.412 -0.311 - 4TET C68 135 1.389 3.536 -0.407 - 4TET C69 136 1.419 3.648 -0.321 - 4TET C70 137 1.332 3.756 -0.317 - 4TET C71 138 1.215 3.760 -0.401 - 4TET C72 139 1.133 3.887 -0.406 - 4TET C73 140 1.114 3.958 -0.528 - 4TET C74 141 1.040 4.081 -0.526 - 4TET C75 142 0.982 4.120 -0.412 - 4TET O8 143 0.911 4.235 -0.421 - 4TET C76 144 0.776 4.243 -0.360 - 4TET C77 145 0.999 4.056 -0.291 - 4TET C78 146 1.076 3.938 -0.290 - 4TET C79 147 1.147 3.902 -0.660 - 4TET C80 148 1.047 3.904 -0.758 - 4TET C81 149 1.076 3.857 -0.888 - 4TET C82 150 1.208 3.810 -0.915 - 4TET C83 151 1.303 3.805 -0.816 - 4TET C84 152 1.272 3.854 -0.690 - 4TET C85 153 1.444 3.737 -0.849 - 4TET N4 154 1.457 3.613 -0.781 - 4TET C86 155 1.561 3.821 -0.808 - 4TET C87 156 1.181 3.647 -0.479 - 4TET C88 157 1.272 3.539 -0.478 - 4TET H58 158 1.506 3.649 -0.257 - 4TET H59 159 1.349 3.840 -0.250 - 4TET H60 160 1.014 4.142 -0.612 - 4TET H61 161 0.778 4.219 -0.254 - 4TET H62 162 0.710 4.173 -0.413 - 4TET H63 163 0.732 4.342 -0.378 - 4TET H64 164 0.971 4.099 -0.195 - 4TET H65 165 1.093 3.899 -0.190 - 4TET H66 166 0.947 3.944 -0.741 - 4TET H67 167 0.993 3.862 -0.957 - 4TET H68 168 1.224 3.758 -1.009 - 4TET H69 169 1.351 3.846 -0.614 - 4TET H70 170 1.448 3.715 -0.956 - 4TET H71 171 1.479 3.614 -0.681 - 4TET H72 172 1.554 3.835 -0.700 - 4TET H73 173 1.555 3.919 -0.857 - 4TET H74 174 1.655 3.768 -0.823 - 4TET H75 175 1.094 3.655 -0.543 - 4TET H76 176 1.245 3.456 -0.542 - 5CAP C89 177 1.716 2.351 0.066 - 5CAP O9 178 1.610 2.425 0.124 - 5CAP H77 179 1.803 2.344 0.133 - 5CAP H78 180 1.745 2.391 -0.031 - 5CAP H79 181 1.692 2.245 0.052 - 6CAP C90 182 1.139 3.443 -1.086 - 6CAP C91 183 1.201 3.415 -0.956 - 6CAP C92 184 1.252 3.265 -0.953 - 6CAP C93 185 1.095 3.433 -0.844 - 6CAP O10 186 1.309 3.503 -0.936 - 6CAP C94 187 1.382 3.502 -0.818 - 6CAP O11 188 1.387 3.412 -0.736 - 6CAP H80 189 1.053 3.380 -1.112 - 6CAP H81 190 1.204 3.422 -1.171 - 6CAP H82 191 1.106 3.547 -1.088 - 6CAP H83 192 1.284 3.234 -0.853 - 6CAP H84 193 1.337 3.254 -1.021 - 6CAP H85 194 1.172 3.198 -0.986 - 6CAP H86 195 1.000 3.392 -0.880 - 6CAP H87 196 1.120 3.385 -0.749 - 6CAP H88 197 1.084 3.540 -0.820 - 4.35930 4.35930 4.35930 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20000.0 - 197 - 1TET C1 1 1.582 3.244 0.791 - 1TET O1 2 1.584 3.269 0.669 - 1TET C2 3 1.464 3.174 0.837 - 1TET C3 4 1.356 3.149 0.756 - 1TET C4 5 1.247 3.057 0.789 - 1TET C5 6 1.263 2.987 0.906 - 1TET C6 7 1.153 2.895 0.960 - 1TET C7 8 1.185 2.758 1.007 - 1TET C8 9 1.085 2.681 1.072 - 1TET C9 10 0.962 2.730 1.079 - 1TET O2 11 0.862 2.650 1.138 - 1TET C10 12 0.751 2.709 1.190 - 1TET C11 13 0.927 2.861 1.020 - 1TET C12 14 1.027 2.940 0.971 - 1TET C13 15 1.313 2.696 0.981 - 1TET C14 16 1.382 2.638 1.097 - 1TET C15 17 1.500 2.569 1.084 - 1TET C16 18 1.554 2.555 0.960 - 1TET C17 19 1.487 2.610 0.842 - 1TET C18 20 1.373 2.684 0.856 - 1TET C19 21 1.540 2.585 0.705 - 1TET N1 22 1.551 2.706 0.633 - 1TET C20 23 1.447 2.490 0.631 - 1TET C21 24 1.370 3.011 0.996 - 1TET C22 25 1.468 3.106 0.959 - 1TET H1 26 1.336 3.206 0.666 - 1TET H2 27 1.166 3.035 0.720 - 1TET H3 28 1.101 2.578 1.101 - 1TET H4 29 0.678 2.749 1.119 - 1TET H5 30 0.800 2.791 1.245 - 1TET H6 31 0.704 2.650 1.268 - 1TET H7 32 0.822 2.889 1.030 - 1TET H8 33 1.007 3.038 0.928 - 1TET H9 34 1.341 2.655 1.196 - 1TET H10 35 1.553 2.542 1.175 - 1TET H11 36 1.654 2.515 0.952 - 1TET H12 37 1.328 2.726 0.768 - 1TET H13 38 1.642 2.543 0.712 - 1TET H14 39 1.472 2.768 0.621 - 1TET H15 40 1.492 2.454 0.538 - 1TET H16 41 1.361 2.549 0.598 - 1TET H17 42 1.418 2.407 0.695 - 1TET H18 43 1.383 2.952 1.086 - 1TET H19 44 1.554 3.117 1.025 - 2TET C23 45 1.644 2.709 0.527 - 2TET O3 46 1.727 2.625 0.506 - 2TET C24 47 1.648 2.832 0.443 - 2TET C25 48 1.708 2.828 0.314 - 2TET C26 49 1.703 2.942 0.236 - 2TET C27 50 1.641 3.062 0.284 - 2TET C28 51 1.628 3.180 0.196 - 2TET C29 52 1.574 3.184 0.067 - 2TET C30 53 1.572 3.303 -0.008 - 2TET C31 54 1.636 3.419 0.039 - 2TET O4 55 1.642 3.522 -0.052 - 2TET C32 56 1.664 3.656 -0.003 - 2TET C33 57 1.697 3.421 0.169 - 2TET C34 58 1.689 3.305 0.245 - 2TET C35 59 1.499 3.069 0.014 - 2TET C36 60 1.389 3.021 0.080 - 2TET C37 61 1.316 2.920 0.026 - 2TET C38 62 1.344 2.879 -0.105 - 2TET C39 63 1.452 2.935 -0.178 - 2TET C40 64 1.524 3.030 -0.117 - 2TET C41 65 1.488 2.890 -0.316 - 2TET N2 66 1.397 2.952 -0.406 - 2TET C42 67 1.481 2.733 -0.337 - 2TET C43 68 1.588 3.061 0.412 - 2TET C44 69 1.590 2.949 0.491 - 2TET H20 70 1.758 2.742 0.274 - 2TET H21 71 1.748 2.939 0.138 - 2TET H22 72 1.534 3.303 -0.109 - 2TET H23 73 1.757 3.657 0.054 - 2TET H24 74 1.586 3.698 0.062 - 2TET H25 75 1.665 3.726 -0.086 - 2TET H26 76 1.740 3.517 0.193 - 2TET H27 77 1.732 3.301 0.344 - 2TET H28 78 1.373 3.054 0.182 - 2TET H29 79 1.234 2.872 0.078 - 2TET H30 80 1.294 2.797 -0.155 - 2TET H31 81 1.598 3.086 -0.174 - 2TET H32 82 1.591 2.924 -0.331 - 2TET H33 83 1.299 2.966 -0.377 - 2TET H34 84 1.517 2.672 -0.253 - 2TET H35 85 1.540 2.703 -0.424 - 2TET H36 86 1.379 2.699 -0.356 - 2TET H37 87 1.545 3.152 0.457 - 2TET H38 88 1.541 2.950 0.589 - 3TET C45 89 1.423 2.975 -0.538 - 3TET O5 90 1.534 2.940 -0.586 - 3TET C46 91 1.324 3.046 -0.615 - 3TET C47 92 1.228 3.129 -0.554 - 3TET C48 93 1.132 3.192 -0.638 - 3TET C49 94 1.141 3.177 -0.777 - 3TET C50 95 1.049 3.255 -0.858 - 3TET C51 96 1.081 3.335 -0.972 - 3TET C52 97 0.978 3.397 -1.043 - 3TET C53 98 0.845 3.379 -1.010 - 3TET O6 99 0.748 3.426 -1.087 - 3TET C54 100 0.746 3.574 -1.099 - 3TET C55 101 0.814 3.302 -0.897 - 3TET C56 102 0.913 3.238 -0.823 - 3TET C57 103 1.213 3.364 -1.019 - 3TET C58 104 1.244 3.319 -1.151 - 3TET C59 105 1.367 3.347 -1.208 - 3TET C60 106 1.460 3.416 -1.136 - 3TET C61 107 1.435 3.455 -1.005 - 3TET C62 108 1.310 3.437 -0.947 - 3TET C63 109 1.543 3.534 -0.926 - 3TET N3 110 1.590 3.458 -0.810 - 3TET C64 111 1.503 3.673 -0.878 - 3TET C65 112 1.240 3.095 -0.835 - 3TET C66 113 1.331 3.026 -0.754 - 3TET H39 114 1.233 3.157 -0.449 - 3TET H40 115 1.063 3.267 -0.603 - 3TET H41 116 0.995 3.455 -1.132 - 3TET H42 117 0.643 3.605 -1.115 - 3TET H43 118 0.815 3.604 -1.178 - 3TET H44 119 0.767 3.618 -1.001 - 3TET H45 120 0.709 3.306 -0.873 - 3TET H46 121 0.873 3.176 -0.744 - 3TET H47 122 1.172 3.266 -1.214 - 3TET H48 123 1.382 3.316 -1.310 - 3TET H49 124 1.556 3.429 -1.185 - 3TET H50 125 1.275 3.475 -0.851 - 3TET H51 126 1.621 3.554 -0.999 - 3TET H52 127 1.551 3.363 -0.805 - 3TET H53 128 1.587 3.741 -0.862 - 3TET H54 129 1.455 3.668 -0.779 - 3TET H55 130 1.435 3.724 -0.947 - 3TET H56 131 1.240 3.092 -0.943 - 3TET H57 132 1.411 2.968 -0.797 - 4TET C67 133 1.710 3.484 -0.740 - 4TET O7 134 1.780 3.585 -0.763 - 4TET C68 135 1.746 3.397 -0.622 - 4TET C69 136 1.674 3.284 -0.584 - 4TET C70 137 1.717 3.206 -0.486 - 4TET C71 138 1.827 3.233 -0.403 - 4TET C72 139 1.859 3.139 -0.294 - 4TET C73 140 1.908 3.012 -0.320 - 4TET C74 141 1.937 2.927 -0.208 - 4TET C75 142 1.939 2.980 -0.080 - 4TET O8 143 1.980 2.892 0.017 - 4TET C76 144 2.036 2.938 0.134 - 4TET C77 145 1.898 3.118 -0.055 - 4TET C78 146 1.861 3.197 -0.169 - 4TET C79 147 1.931 2.955 -0.450 - 4TET C80 148 1.994 3.022 -0.550 - 4TET C81 149 2.013 2.957 -0.670 - 4TET C82 150 1.949 2.832 -0.701 - 4TET C83 151 1.867 2.775 -0.608 - 4TET C84 152 1.863 2.838 -0.483 - 4TET C85 153 1.785 2.650 -0.646 - 4TET N4 154 1.654 2.688 -0.693 - 4TET C86 155 1.774 2.558 -0.524 - 4TET C87 156 1.897 3.348 -0.434 - 4TET C88 157 1.856 3.431 -0.544 - 4TET H58 158 1.587 3.263 -0.645 - 4TET H59 159 1.656 3.121 -0.460 - 4TET H60 160 1.976 2.827 -0.225 - 4TET H61 161 1.960 2.972 0.206 - 4TET H62 162 2.113 3.016 0.132 - 4TET H63 163 2.092 2.852 0.172 - 4TET H64 164 1.897 3.152 0.048 - 4TET H65 165 1.821 3.298 -0.165 - 4TET H66 166 2.036 3.121 -0.534 - 4TET H67 167 2.079 3.010 -0.740 - 4TET H68 168 1.958 2.787 -0.799 - 4TET H69 169 1.796 2.805 -0.404 - 4TET H70 170 1.842 2.597 -0.723 - 4TET H71 171 1.615 2.771 -0.647 - 4TET H72 172 1.712 2.602 -0.445 - 4TET H73 173 1.872 2.539 -0.482 - 4TET H74 174 1.735 2.460 -0.553 - 4TET H75 175 1.975 3.376 -0.364 - 4TET H76 176 1.913 3.520 -0.567 - 5CAP C89 177 1.800 3.332 0.842 - 5CAP O9 178 1.680 3.274 0.882 - 5CAP H77 179 1.831 3.292 0.745 - 5CAP H78 180 1.878 3.300 0.911 - 5CAP H79 181 1.798 3.441 0.826 - 6CAP C90 182 1.204 2.696 -0.814 - 6CAP C91 183 1.321 2.591 -0.800 - 6CAP C92 184 1.342 2.540 -0.946 - 6CAP C93 185 1.285 2.477 -0.702 - 6CAP O10 186 1.437 2.669 -0.752 - 6CAP C94 187 1.555 2.606 -0.742 - 6CAP O11 188 1.588 2.495 -0.788 - 6CAP H80 189 1.209 2.757 -0.723 - 6CAP H81 190 1.109 2.643 -0.815 - 6CAP H82 191 1.216 2.756 -0.905 - 6CAP H83 192 1.382 2.618 -1.011 - 6CAP H84 193 1.241 2.515 -0.983 - 6CAP H85 194 1.399 2.446 -0.953 - 6CAP H86 195 1.356 2.395 -0.713 - 6CAP H87 196 1.285 2.515 -0.599 - 6CAP H88 197 1.185 2.444 -0.731 - 4.35390 4.35390 4.35390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22000.0 - 197 - 1TET C1 1 0.854 2.717 0.223 - 1TET O1 2 0.733 2.722 0.226 - 1TET C2 3 0.927 2.646 0.334 - 1TET C3 4 1.067 2.668 0.349 - 1TET C4 5 1.139 2.605 0.444 - 1TET C5 6 1.074 2.526 0.540 - 1TET C6 7 1.146 2.471 0.650 - 1TET C7 8 1.227 2.550 0.736 - 1TET C8 9 1.287 2.475 0.843 - 1TET C9 10 1.287 2.339 0.852 - 1TET O2 11 1.354 2.286 0.956 - 1TET C10 12 1.415 2.158 0.939 - 1TET C11 13 1.194 2.270 0.771 - 1TET C12 14 1.126 2.336 0.667 - 1TET C13 15 1.239 2.698 0.728 - 1TET C14 16 1.127 2.778 0.715 - 1TET C15 17 1.134 2.914 0.716 - 1TET C16 18 1.252 2.973 0.733 - 1TET C17 19 1.372 2.899 0.751 - 1TET C18 20 1.367 2.758 0.739 - 1TET C19 21 1.506 2.966 0.783 - 1TET N1 22 1.605 2.923 0.681 - 1TET C20 23 1.563 2.931 0.924 - 1TET C21 24 0.942 2.505 0.532 - 1TET C22 25 0.867 2.562 0.428 - 1TET H1 26 1.117 2.733 0.280 - 1TET H2 27 1.246 2.620 0.454 - 1TET H3 28 1.340 2.528 0.922 - 1TET H4 29 1.503 2.155 1.004 - 1TET H5 30 1.439 2.135 0.834 - 1TET H6 31 1.338 2.086 0.966 - 1TET H7 32 1.180 2.164 0.787 - 1TET H8 33 1.054 2.281 0.608 - 1TET H9 34 1.028 2.735 0.714 - 1TET H10 35 1.045 2.977 0.713 - 1TET H11 36 1.266 3.080 0.748 - 1TET H12 37 1.459 2.701 0.745 - 1TET H13 38 1.493 3.074 0.789 - 1TET H14 39 1.599 2.831 0.637 - 1TET H15 40 1.523 2.993 1.005 - 1TET H16 41 1.669 2.962 0.922 - 1TET H17 42 1.558 2.825 0.948 - 1TET H18 43 0.900 2.450 0.615 - 1TET H19 44 0.762 2.537 0.424 - 2TET C23 45 1.726 2.989 0.652 - 2TET O3 46 1.750 3.097 0.704 - 2TET C24 47 1.826 2.920 0.571 - 2TET C25 48 1.798 2.792 0.512 - 2TET C26 49 1.893 2.726 0.427 - 2TET C27 50 2.024 2.778 0.414 - 2TET C28 51 2.126 2.696 0.340 - 2TET C29 52 2.094 2.648 0.212 - 2TET C30 53 2.181 2.554 0.150 - 2TET C31 54 2.301 2.514 0.213 - 2TET O4 55 2.385 2.424 0.159 - 2TET C32 56 2.327 2.309 0.113 - 2TET C33 57 2.335 2.577 0.341 - 2TET C34 58 2.245 2.664 0.400 - 2TET C35 59 1.969 2.682 0.139 - 2TET C36 60 1.931 2.819 0.121 - 2TET C37 61 1.814 2.841 0.040 - 2TET C38 62 1.731 2.738 -0.003 - 2TET C39 63 1.768 2.605 0.017 - 2TET C40 64 1.887 2.579 0.080 - 2TET C41 65 1.686 2.484 -0.027 - 2TET N2 66 1.559 2.534 -0.081 - 2TET C42 67 1.652 2.385 0.082 - 2TET C43 68 2.053 2.894 0.488 - 2TET C44 69 1.957 2.970 0.559 - 2TET H20 70 1.704 2.739 0.523 - 2TET H21 71 1.872 2.625 0.391 - 2TET H22 72 2.156 2.513 0.053 - 2TET H23 73 2.330 2.236 0.194 - 2TET H24 74 2.384 2.269 0.028 - 2TET H25 75 2.222 2.311 0.082 - 2TET H26 76 2.431 2.557 0.391 - 2TET H27 77 2.266 2.703 0.499 - 2TET H28 78 1.992 2.902 0.157 - 2TET H29 79 1.781 2.943 0.029 - 2TET H30 80 1.636 2.763 -0.045 - 2TET H31 81 1.917 2.476 0.087 - 2TET H32 82 1.738 2.438 -0.111 - 2TET H33 83 1.490 2.559 -0.012 - 2TET H34 84 1.608 2.434 0.169 - 2TET H35 85 1.737 2.323 0.112 - 2TET H36 86 1.579 2.310 0.047 - 2TET H37 87 2.157 2.928 0.490 - 2TET H38 88 1.985 3.067 0.598 - 3TET C45 89 1.532 2.565 -0.212 - 3TET O5 90 1.616 2.528 -0.294 - 3TET C46 91 1.407 2.631 -0.253 - 3TET C47 92 1.309 2.674 -0.158 - 3TET C48 93 1.191 2.724 -0.207 - 3TET C49 94 1.164 2.741 -0.344 - 3TET C50 95 1.032 2.791 -0.395 - 3TET C51 96 1.020 2.874 -0.508 - 3TET C52 97 0.888 2.899 -0.564 - 3TET C53 98 0.769 2.842 -0.499 - 3TET O6 99 0.649 2.870 -0.549 - 3TET C54 100 0.586 2.756 -0.608 - 3TET C55 101 0.787 2.760 -0.392 - 3TET C56 102 0.916 2.730 -0.344 - 3TET C57 103 1.133 2.953 -0.567 - 3TET C58 104 1.143 2.953 -0.702 - 3TET C59 105 1.239 3.028 -0.768 - 3TET C60 106 1.334 3.100 -0.698 - 3TET C61 107 1.329 3.101 -0.558 - 3TET C62 108 1.227 3.026 -0.495 - 3TET C63 109 1.432 3.172 -0.460 - 3TET N3 110 1.435 3.314 -0.487 - 3TET C64 111 1.577 3.123 -0.480 - 3TET C65 112 1.257 2.692 -0.434 - 3TET C66 113 1.381 2.649 -0.387 - 3TET H39 114 1.333 2.677 -0.052 - 3TET H40 115 1.115 2.761 -0.138 - 3TET H41 116 0.879 2.969 -0.646 - 3TET H42 117 0.580 2.672 -0.538 - 3TET H43 118 0.640 2.723 -0.697 - 3TET H44 119 0.484 2.784 -0.636 - 3TET H45 120 0.702 2.720 -0.338 - 3TET H46 121 0.927 2.648 -0.274 - 3TET H47 122 1.064 2.899 -0.754 - 3TET H48 123 1.248 3.032 -0.876 - 3TET H49 124 1.406 3.164 -0.748 - 3TET H50 125 1.225 3.020 -0.387 - 3TET H51 126 1.398 3.141 -0.360 - 3TET H52 127 1.483 3.341 -0.574 - 3TET H53 128 1.585 3.016 -0.501 - 3TET H54 129 1.637 3.147 -0.392 - 3TET H55 130 1.616 3.169 -0.571 - 3TET H56 131 1.242 2.708 -0.541 - 3TET H57 132 1.462 2.628 -0.457 - 4TET C67 133 1.386 3.416 -0.413 - 4TET O7 134 1.360 3.392 -0.294 - 4TET C68 135 1.391 3.559 -0.463 - 4TET C69 136 1.410 3.666 -0.372 - 4TET C70 137 1.404 3.792 -0.418 - 4TET C71 138 1.381 3.823 -0.553 - 4TET C72 139 1.367 3.964 -0.601 - 4TET C73 140 1.406 4.008 -0.727 - 4TET C74 141 1.398 4.142 -0.766 - 4TET C75 142 1.330 4.237 -0.689 - 4TET O8 143 1.313 4.356 -0.743 - 4TET C76 144 1.269 4.463 -0.661 - 4TET C77 145 1.294 4.188 -0.560 - 4TET C78 146 1.303 4.055 -0.517 - 4TET C79 147 1.481 3.927 -0.833 - 4TET C80 148 1.456 3.936 -0.971 - 4TET C81 149 1.527 3.855 -1.059 - 4TET C82 150 1.627 3.768 -1.014 - 4TET C83 151 1.658 3.759 -0.876 - 4TET C84 152 1.587 3.844 -0.786 - 4TET C85 153 1.764 3.666 -0.824 - 4TET N4 154 1.691 3.572 -0.749 - 4TET C86 155 1.868 3.749 -0.748 - 4TET C87 156 1.352 3.720 -0.640 - 4TET C88 157 1.361 3.587 -0.594 - 4TET H58 158 1.427 3.645 -0.267 - 4TET H59 159 1.403 3.869 -0.341 - 4TET H60 160 1.442 4.174 -0.860 - 4TET H61 161 1.263 4.553 -0.724 - 4TET H62 162 1.341 4.483 -0.582 - 4TET H63 163 1.165 4.452 -0.630 - 4TET H64 164 1.248 4.255 -0.488 - 4TET H65 165 1.265 4.034 -0.417 - 4TET H66 166 1.381 4.004 -1.009 - 4TET H67 167 1.508 3.865 -1.165 - 4TET H68 168 1.688 3.708 -1.081 - 4TET H69 169 1.617 3.852 -0.683 - 4TET H70 170 1.811 3.617 -0.910 - 4TET H71 171 1.607 3.602 -0.702 - 4TET H72 172 1.950 3.690 -0.706 - 4TET H73 173 1.828 3.803 -0.662 - 4TET H74 174 1.905 3.819 -0.823 - 4TET H75 175 1.339 3.737 -0.746 - 4TET H76 176 1.359 3.510 -0.671 - 5CAP C89 177 0.861 2.870 0.036 - 5CAP O9 178 0.930 2.782 0.126 - 5CAP H77 179 0.825 2.819 -0.054 - 5CAP H78 180 0.931 2.943 -0.006 - 5CAP H79 181 0.779 2.926 0.082 - 6CAP C90 182 1.717 3.136 -0.894 - 6CAP C91 183 1.820 3.245 -0.852 - 6CAP C92 184 1.943 3.226 -0.955 - 6CAP C93 185 1.884 3.217 -0.713 - 6CAP O10 186 1.781 3.382 -0.862 - 6CAP C94 187 1.692 3.439 -0.776 - 6CAP O11 188 1.599 3.379 -0.729 - 6CAP H80 189 1.677 3.163 -0.992 - 6CAP H81 190 1.625 3.137 -0.835 - 6CAP H82 191 1.758 3.035 -0.887 - 6CAP H83 192 1.906 3.235 -1.057 - 6CAP H84 193 2.000 3.135 -0.936 - 6CAP H85 194 2.020 3.303 -0.945 - 6CAP H86 195 1.814 3.246 -0.634 - 6CAP H87 196 1.902 3.111 -0.697 - 6CAP H88 197 1.971 3.281 -0.700 - 4.35095 4.35095 4.35095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28000.0 - 197 - 1TET C1 1 1.616 2.656 0.326 - 1TET O1 2 1.568 2.623 0.216 - 1TET C2 3 1.536 2.725 0.428 - 1TET C3 4 1.587 2.755 0.558 - 1TET C4 5 1.517 2.811 0.663 - 1TET C5 6 1.384 2.847 0.639 - 1TET C6 7 1.295 2.898 0.746 - 1TET C7 8 1.212 3.011 0.734 - 1TET C8 9 1.123 3.043 0.843 - 1TET C9 10 1.111 2.958 0.955 - 1TET O2 11 1.034 3.002 1.058 - 1TET C10 12 0.997 2.914 1.165 - 1TET C11 13 1.195 2.850 0.965 - 1TET C12 14 1.278 2.817 0.858 - 1TET C13 15 1.211 3.104 0.621 - 1TET C14 16 1.105 3.112 0.528 - 1TET C15 17 1.111 3.203 0.423 - 1TET C16 18 1.230 3.273 0.395 - 1TET C17 19 1.333 3.261 0.480 - 1TET C18 20 1.323 3.178 0.596 - 1TET C19 21 1.450 3.349 0.453 - 1TET N1 22 1.553 3.261 0.399 - 1TET C20 23 1.506 3.421 0.581 - 1TET C21 24 1.327 2.829 0.511 - 1TET C22 25 1.405 2.769 0.404 - 1TET H1 26 1.686 2.717 0.585 - 1TET H2 27 1.560 2.833 0.760 - 1TET H3 28 1.067 3.135 0.839 - 1TET H4 29 1.092 2.884 1.210 - 1TET H5 30 0.946 2.821 1.139 - 1TET H6 31 0.930 2.964 1.236 - 1TET H7 32 1.187 2.787 1.054 - 1TET H8 33 1.331 2.725 0.878 - 1TET H9 34 1.024 3.041 0.540 - 1TET H10 35 1.022 3.211 0.361 - 1TET H11 36 1.239 3.336 0.306 - 1TET H12 37 1.415 3.175 0.655 - 1TET H13 38 1.427 3.421 0.374 - 1TET H14 39 1.537 3.162 0.414 - 1TET H15 40 1.564 3.359 0.651 - 1TET H16 41 1.425 3.462 0.642 - 1TET H17 42 1.564 3.505 0.540 - 1TET H18 43 1.222 2.846 0.488 - 1TET H19 44 1.356 2.755 0.308 - 2TET C23 45 1.668 3.296 0.326 - 2TET O3 46 1.671 3.409 0.278 - 2TET C24 47 1.780 3.196 0.302 - 2TET C25 48 1.767 3.060 0.355 - 2TET C26 49 1.862 2.963 0.332 - 2TET C27 50 1.972 2.990 0.257 - 2TET C28 51 2.077 2.893 0.240 - 2TET C29 52 2.120 2.862 0.112 - 2TET C30 53 2.222 2.765 0.093 - 2TET C31 54 2.278 2.702 0.204 - 2TET O4 55 2.388 2.617 0.200 - 2TET C32 56 2.498 2.667 0.132 - 2TET C33 57 2.234 2.734 0.334 - 2TET C34 58 2.129 2.823 0.350 - 2TET C35 59 2.065 2.922 -0.016 - 2TET C36 60 2.154 2.981 -0.111 - 2TET C37 61 2.107 3.026 -0.233 - 2TET C38 62 1.973 3.033 -0.257 - 2TET C39 63 1.881 2.977 -0.168 - 2TET C40 64 1.931 2.923 -0.045 - 2TET C41 65 1.739 2.977 -0.195 - 2TET N2 66 1.714 2.926 -0.333 - 2TET C42 67 1.678 3.122 -0.178 - 2TET C43 68 1.986 3.122 0.207 - 2TET C44 69 1.892 3.228 0.228 - 2TET H20 70 1.688 3.027 0.420 - 2TET H21 71 1.852 2.864 0.378 - 2TET H22 72 2.246 2.747 -0.011 - 2TET H23 73 2.475 2.663 0.025 - 2TET H24 74 2.583 2.601 0.150 - 2TET H25 75 2.528 2.768 0.161 - 2TET H26 76 2.296 2.695 0.414 - 2TET H27 77 2.099 2.861 0.446 - 2TET H28 78 2.256 2.992 -0.076 - 2TET H29 79 2.169 3.076 -0.306 - 2TET H30 80 1.948 3.075 -0.353 - 2TET H31 81 1.867 2.877 0.028 - 2TET H32 82 1.692 2.909 -0.124 - 2TET H33 83 1.779 2.951 -0.407 - 2TET H34 84 1.716 3.163 -0.084 - 2TET H35 85 1.569 3.124 -0.172 - 2TET H36 86 1.715 3.183 -0.261 - 2TET H37 87 2.078 3.150 0.158 - 2TET H38 88 1.914 3.329 0.194 - 3TET C45 89 1.587 2.902 -0.386 - 3TET O5 90 1.484 2.905 -0.310 - 3TET C46 91 1.567 2.884 -0.536 - 3TET C47 92 1.670 2.820 -0.606 - 3TET C48 93 1.654 2.799 -0.747 - 3TET C49 94 1.533 2.839 -0.806 - 3TET C50 95 1.519 2.819 -0.951 - 3TET C51 96 1.409 2.755 -1.015 - 3TET C52 97 1.409 2.753 -1.151 - 3TET C53 98 1.525 2.791 -1.219 - 3TET O6 99 1.518 2.770 -1.355 - 3TET C54 100 1.632 2.696 -1.417 - 3TET C55 101 1.638 2.847 -1.156 - 3TET C56 102 1.630 2.867 -1.019 - 3TET C57 103 1.291 2.694 -0.946 - 3TET C58 104 1.159 2.703 -0.997 - 3TET C59 105 1.055 2.633 -0.939 - 3TET C60 106 1.076 2.575 -0.810 - 3TET C61 107 1.207 2.555 -0.755 - 3TET C62 108 1.315 2.614 -0.829 - 3TET C63 109 1.227 2.485 -0.624 - 3TET N3 110 1.204 2.582 -0.516 - 3TET C64 111 1.364 2.421 -0.599 - 3TET C65 112 1.433 2.902 -0.729 - 3TET C66 113 1.453 2.931 -0.596 - 3TET H39 114 1.761 2.784 -0.562 - 3TET H40 115 1.732 2.763 -0.812 - 3TET H41 116 1.321 2.722 -1.207 - 3TET H42 117 1.608 2.678 -1.523 - 3TET H43 118 1.641 2.597 -1.370 - 3TET H44 119 1.728 2.747 -1.417 - 3TET H45 120 1.726 2.874 -1.214 - 3TET H46 121 1.710 2.917 -0.967 - 3TET H47 122 1.140 2.754 -1.091 - 3TET H48 123 0.957 2.628 -0.986 - 3TET H49 124 0.995 2.538 -0.747 - 3TET H50 125 1.415 2.614 -0.790 - 3TET H51 126 1.156 2.401 -0.620 - 3TET H52 127 1.271 2.658 -0.509 - 3TET H53 128 1.383 2.346 -0.677 - 3TET H54 129 1.370 2.375 -0.500 - 3TET H55 130 1.440 2.501 -0.591 - 3TET H56 131 1.341 2.941 -0.771 - 3TET H57 132 1.383 2.994 -0.541 - 4TET C67 133 1.079 2.601 -0.468 - 4TET O7 134 0.993 2.526 -0.506 - 4TET C68 135 1.057 2.718 -0.381 - 4TET C69 136 1.162 2.802 -0.334 - 4TET C70 137 1.148 2.919 -0.261 - 4TET C71 138 1.023 2.956 -0.230 - 4TET C72 139 1.004 3.080 -0.138 - 4TET C73 140 1.050 3.210 -0.169 - 4TET C74 141 1.038 3.307 -0.076 - 4TET C75 142 0.967 3.286 0.042 - 4TET O8 143 0.940 3.381 0.139 - 4TET C76 144 0.930 3.517 0.103 - 4TET C77 145 0.910 3.162 0.067 - 4TET C78 146 0.936 3.053 -0.019 - 4TET C79 147 1.102 3.238 -0.307 - 4TET C80 148 1.013 3.223 -0.415 - 4TET C81 149 1.051 3.261 -0.545 - 4TET C82 150 1.180 3.309 -0.569 - 4TET C83 151 1.269 3.321 -0.461 - 4TET C84 152 1.226 3.283 -0.331 - 4TET C85 153 1.410 3.388 -0.479 - 4TET N4 154 1.419 3.494 -0.572 - 4TET C86 155 1.506 3.273 -0.513 - 4TET C87 156 0.907 2.876 -0.266 - 4TET C88 157 0.930 2.763 -0.345 - 4TET H58 158 1.263 2.766 -0.352 - 4TET H59 159 1.243 2.966 -0.238 - 4TET H60 160 1.082 3.406 -0.090 - 4TET H61 161 1.026 3.554 0.141 - 4TET H62 162 0.847 3.573 0.147 - 4TET H63 163 0.920 3.540 -0.003 - 4TET H64 164 0.847 3.147 0.154 - 4TET H65 165 0.905 2.953 0.014 - 4TET H66 166 0.916 3.179 -0.390 - 4TET H67 167 0.978 3.249 -0.626 - 4TET H68 168 1.205 3.342 -0.669 - 4TET H69 169 1.300 3.301 -0.254 - 4TET H70 170 1.448 3.417 -0.380 - 4TET H71 171 1.439 3.471 -0.670 - 4TET H72 172 1.472 3.208 -0.595 - 4TET H73 173 1.503 3.206 -0.427 - 4TET H74 174 1.610 3.304 -0.525 - 4TET H75 175 0.809 2.901 -0.228 - 4TET H76 176 0.847 2.702 -0.376 - 5CAP C89 177 1.838 2.603 0.246 - 5CAP O9 178 1.750 2.644 0.356 - 5CAP H77 179 1.932 2.568 0.289 - 5CAP H78 180 1.855 2.691 0.182 - 5CAP H79 181 1.788 2.524 0.189 - 6CAP C90 182 1.606 3.850 -0.421 - 6CAP C91 183 1.466 3.802 -0.382 - 6CAP C92 184 1.352 3.892 -0.433 - 6CAP C93 185 1.473 3.806 -0.227 - 6CAP O10 186 1.437 3.666 -0.416 - 6CAP C94 187 1.426 3.628 -0.543 - 6CAP O11 188 1.432 3.698 -0.642 - 6CAP H80 189 1.633 3.944 -0.373 - 6CAP H81 190 1.614 3.864 -0.529 - 6CAP H82 191 1.683 3.777 -0.393 - 6CAP H83 192 1.363 3.916 -0.539 - 6CAP H84 193 1.351 3.989 -0.381 - 6CAP H85 194 1.256 3.841 -0.420 - 6CAP H86 195 1.502 3.904 -0.188 - 6CAP H87 196 1.374 3.782 -0.184 - 6CAP H88 197 1.540 3.731 -0.183 - 4.36314 4.36314 4.36314 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34000.0 - 197 - 1TET C1 1 1.152 2.990 0.254 - 1TET O1 2 1.257 3.043 0.295 - 1TET C2 3 1.147 2.838 0.269 - 1TET C3 4 1.244 2.765 0.338 - 1TET C4 5 1.248 2.625 0.343 - 1TET C5 6 1.146 2.550 0.288 - 1TET C6 7 1.153 2.405 0.290 - 1TET C7 8 1.176 2.330 0.402 - 1TET C8 9 1.189 2.185 0.386 - 1TET C9 10 1.181 2.121 0.266 - 1TET O2 11 1.202 1.982 0.257 - 1TET C10 12 1.155 1.907 0.147 - 1TET C11 13 1.164 2.201 0.156 - 1TET C12 14 1.146 2.337 0.168 - 1TET C13 15 1.179 2.384 0.536 - 1TET C14 16 1.083 2.473 0.582 - 1TET C15 17 1.077 2.514 0.715 - 1TET C16 18 1.167 2.459 0.806 - 1TET C17 19 1.267 2.369 0.767 - 1TET C18 20 1.276 2.335 0.630 - 1TET C19 21 1.367 2.318 0.875 - 1TET N1 22 1.499 2.384 0.855 - 1TET C20 23 1.383 2.166 0.865 - 1TET C21 24 1.041 2.624 0.218 - 1TET C22 25 1.047 2.764 0.207 - 1TET H1 26 1.329 2.820 0.377 - 1TET H2 27 1.334 2.587 0.396 - 1TET H3 28 1.197 2.123 0.475 - 1TET H4 29 1.191 1.805 0.154 - 1TET H5 30 1.202 1.943 0.055 - 1TET H6 31 1.045 1.899 0.138 - 1TET H7 32 1.163 2.156 0.057 - 1TET H8 33 1.130 2.397 0.080 - 1TET H9 34 1.023 2.522 0.508 - 1TET H10 35 1.000 2.582 0.750 - 1TET H11 36 1.162 2.486 0.911 - 1TET H12 37 1.357 2.273 0.594 - 1TET H13 38 1.328 2.342 0.974 - 1TET H14 39 1.541 2.356 0.767 - 1TET H15 40 1.457 2.131 0.938 - 1TET H16 41 1.410 2.129 0.765 - 1TET H17 42 1.293 2.109 0.885 - 1TET H18 43 0.955 2.572 0.177 - 1TET H19 44 0.974 2.816 0.148 - 2TET C23 45 1.530 2.501 0.927 - 2TET O3 46 1.464 2.533 1.026 - 2TET C24 47 1.635 2.591 0.872 - 2TET C25 48 1.666 2.595 0.733 - 2TET C26 49 1.763 2.685 0.679 - 2TET C27 50 1.842 2.762 0.772 - 2TET C28 51 1.952 2.847 0.726 - 2TET C29 52 1.946 2.947 0.622 - 2TET C30 53 2.065 3.011 0.591 - 2TET C31 54 2.187 2.996 0.657 - 2TET O4 55 2.295 3.057 0.600 - 2TET C32 56 2.414 3.081 0.685 - 2TET C33 57 2.180 2.904 0.767 - 2TET C34 58 2.070 2.822 0.794 - 2TET C35 59 1.820 2.975 0.544 - 2TET C36 60 1.696 2.995 0.601 - 2TET C37 61 1.578 3.002 0.520 - 2TET C38 62 1.591 3.003 0.377 - 2TET C39 63 1.717 2.990 0.313 - 2TET C40 64 1.831 2.975 0.398 - 2TET C41 65 1.738 2.977 0.162 - 2TET N2 66 1.616 3.013 0.091 - 2TET C42 67 1.779 2.834 0.128 - 2TET C43 68 1.811 2.754 0.908 - 2TET C44 69 1.705 2.675 0.958 - 2TET H20 70 1.609 2.530 0.667 - 2TET H21 71 1.768 2.694 0.572 - 2TET H22 72 2.049 3.080 0.508 - 2TET H23 73 2.473 2.989 0.691 - 2TET H24 74 2.382 3.117 0.783 - 2TET H25 75 2.463 3.167 0.639 - 2TET H26 76 2.273 2.876 0.815 - 2TET H27 77 2.074 2.740 0.864 - 2TET H28 78 1.699 2.993 0.709 - 2TET H29 79 1.485 3.021 0.573 - 2TET H30 80 1.504 3.020 0.315 - 2TET H31 81 1.927 2.966 0.350 - 2TET H32 82 1.816 3.050 0.137 - 2TET H33 83 1.526 2.997 0.138 - 2TET H34 84 1.692 2.769 0.117 - 2TET H35 85 1.846 2.793 0.204 - 2TET H36 86 1.839 2.837 0.036 - 2TET H37 87 1.852 2.826 0.978 - 2TET H38 88 1.686 2.682 1.063 - 3TET C45 89 1.623 3.049 -0.043 - 3TET O5 90 1.727 3.060 -0.097 - 3TET C46 91 1.494 3.073 -0.118 - 3TET C47 92 1.482 3.104 -0.256 - 3TET C48 93 1.363 3.131 -0.322 - 3TET C49 94 1.244 3.127 -0.256 - 3TET C50 95 1.111 3.167 -0.319 - 3TET C51 96 1.075 3.117 -0.451 - 3TET C52 97 0.954 3.156 -0.502 - 3TET C53 98 0.857 3.227 -0.431 - 3TET O6 99 0.740 3.248 -0.501 - 3TET C54 100 0.637 3.329 -0.442 - 3TET C55 101 0.886 3.265 -0.303 - 3TET C56 102 1.012 3.237 -0.247 - 3TET C57 103 1.156 3.025 -0.534 - 3TET C58 104 1.208 2.907 -0.482 - 3TET C59 105 1.273 2.813 -0.560 - 3TET C60 106 1.298 2.845 -0.694 - 3TET C61 107 1.247 2.960 -0.755 - 3TET C62 108 1.181 3.054 -0.671 - 3TET C63 109 1.264 3.002 -0.900 - 3TET N3 110 1.372 3.096 -0.905 - 3TET C64 111 1.133 3.049 -0.961 - 3TET C65 112 1.249 3.106 -0.116 - 3TET C66 113 1.370 3.072 -0.050 - 3TET H39 114 1.572 3.109 -0.317 - 3TET H40 115 1.369 3.149 -0.429 - 3TET H41 116 0.922 3.118 -0.599 - 3TET H42 117 0.545 3.319 -0.499 - 3TET H43 118 0.671 3.433 -0.447 - 3TET H44 119 0.619 3.300 -0.337 - 3TET H45 120 0.819 3.325 -0.243 - 3TET H46 121 1.038 3.271 -0.147 - 3TET H47 122 1.180 2.883 -0.379 - 3TET H48 123 1.313 2.722 -0.516 - 3TET H49 124 1.348 2.770 -0.755 - 3TET H50 125 1.160 3.152 -0.713 - 3TET H51 126 1.303 2.915 -0.953 - 3TET H52 127 1.370 3.176 -0.842 - 3TET H53 128 1.044 2.988 -0.943 - 3TET H54 129 1.141 3.052 -1.070 - 3TET H55 130 1.107 3.144 -0.917 - 3TET H56 131 1.161 3.106 -0.052 - 3TET H57 132 1.361 3.050 0.056 - 4TET C67 133 1.490 3.088 -0.977 - 4TET O7 134 1.493 3.008 -1.065 - 4TET C68 135 1.601 3.189 -0.950 - 4TET C69 136 1.700 3.205 -1.049 - 4TET C70 137 1.813 3.285 -1.029 - 4TET C71 138 1.832 3.349 -0.907 - 4TET C72 139 1.961 3.423 -0.886 - 4TET C73 140 1.973 3.549 -0.824 - 4TET C74 141 2.106 3.587 -0.791 - 4TET C75 142 2.229 3.529 -0.838 - 4TET O8 143 2.351 3.569 -0.813 - 4TET C76 144 2.372 3.652 -0.698 - 4TET C77 145 2.208 3.410 -0.906 - 4TET C78 146 2.078 3.356 -0.925 - 4TET C79 147 1.852 3.633 -0.783 - 4TET C80 148 1.847 3.704 -0.661 - 4TET C81 149 1.734 3.775 -0.625 - 4TET C82 150 1.621 3.776 -0.705 - 4TET C83 151 1.624 3.716 -0.832 - 4TET C84 152 1.737 3.646 -0.871 - 4TET C85 153 1.504 3.720 -0.921 - 4TET N4 154 1.468 3.581 -0.932 - 4TET C86 155 1.532 3.792 -1.057 - 4TET C87 156 1.733 3.334 -0.802 - 4TET C88 157 1.621 3.250 -0.824 - 4TET H58 158 1.696 3.154 -1.145 - 4TET H59 159 1.884 3.303 -1.107 - 4TET H60 160 2.105 3.680 -0.736 - 4TET H61 161 2.481 3.647 -0.678 - 4TET H62 162 2.316 3.620 -0.610 - 4TET H63 163 2.349 3.757 -0.723 - 4TET H64 164 2.298 3.357 -0.931 - 4TET H65 165 2.083 3.257 -0.968 - 4TET H66 166 1.923 3.707 -0.584 - 4TET H67 167 1.721 3.818 -0.526 - 4TET H68 168 1.535 3.833 -0.671 - 4TET H69 169 1.727 3.597 -0.967 - 4TET H70 170 1.424 3.774 -0.869 - 4TET H71 171 1.543 3.518 -0.958 - 4TET H72 172 1.554 3.898 -1.049 - 4TET H73 173 1.449 3.782 -1.128 - 4TET H74 174 1.625 3.753 -1.099 - 4TET H75 175 1.747 3.376 -0.702 - 4TET H76 176 1.556 3.233 -0.740 - 5CAP C89 177 1.055 3.198 0.197 - 5CAP O9 178 1.053 3.049 0.191 - 5CAP H77 179 1.065 3.227 0.303 - 5CAP H78 180 0.970 3.255 0.161 - 5CAP H79 181 1.140 3.229 0.136 - 6CAP C90 182 1.191 3.454 -0.612 - 6CAP C91 183 1.150 3.555 -0.723 - 6CAP C92 184 1.105 3.685 -0.658 - 6CAP C93 185 1.048 3.492 -0.816 - 6CAP O10 186 1.268 3.600 -0.804 - 6CAP C94 187 1.356 3.523 -0.875 - 6CAP O11 188 1.347 3.402 -0.890 - 6CAP H80 189 1.236 3.366 -0.658 - 6CAP H81 190 1.110 3.414 -0.550 - 6CAP H82 191 1.267 3.507 -0.554 - 6CAP H83 192 1.039 3.749 -0.718 - 6CAP H84 193 1.185 3.749 -0.623 - 6CAP H85 194 1.052 3.653 -0.568 - 6CAP H86 195 0.951 3.488 -0.766 - 6CAP H87 196 1.028 3.546 -0.909 - 6CAP H88 197 1.069 3.389 -0.845 - 4.35491 4.35491 4.35491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36000.0 - 197 - 1TET C1 1 1.476 3.122 0.766 - 1TET O1 2 1.585 3.118 0.704 - 1TET C2 3 1.416 3.000 0.809 - 1TET C3 4 1.290 3.002 0.874 - 1TET C4 5 1.218 2.879 0.903 - 1TET C5 6 1.278 2.753 0.873 - 1TET C6 7 1.205 2.630 0.921 - 1TET C7 8 1.196 2.509 0.841 - 1TET C8 9 1.124 2.403 0.893 - 1TET C9 10 1.074 2.401 1.022 - 1TET O2 11 1.010 2.282 1.054 - 1TET C10 12 0.938 2.275 1.182 - 1TET C11 13 1.081 2.513 1.102 - 1TET C12 14 1.150 2.627 1.044 - 1TET C13 15 1.226 2.506 0.699 - 1TET C14 16 1.312 2.410 0.641 - 1TET C15 17 1.332 2.402 0.499 - 1TET C16 18 1.276 2.503 0.418 - 1TET C17 19 1.188 2.601 0.478 - 1TET C18 20 1.162 2.599 0.613 - 1TET C19 21 1.136 2.711 0.391 - 1TET N1 22 1.235 2.819 0.414 - 1TET C20 23 0.991 2.760 0.411 - 1TET C21 24 1.402 2.756 0.809 - 1TET C22 25 1.474 2.873 0.785 - 1TET H1 26 1.236 3.094 0.894 - 1TET H2 27 1.121 2.882 0.951 - 1TET H3 28 1.101 2.316 0.832 - 1TET H4 29 0.854 2.344 1.178 - 1TET H5 30 1.009 2.304 1.261 - 1TET H6 31 0.912 2.170 1.199 - 1TET H7 32 1.032 2.518 1.199 - 1TET H8 33 1.163 2.716 1.105 - 1TET H9 34 1.355 2.337 0.708 - 1TET H10 35 1.399 2.323 0.466 - 1TET H11 36 1.304 2.496 0.312 - 1TET H12 37 1.099 2.668 0.668 - 1TET H13 38 1.144 2.686 0.285 - 1TET H14 39 1.296 2.802 0.494 - 1TET H15 40 0.974 2.840 0.340 - 1TET H16 41 0.982 2.806 0.510 - 1TET H17 42 0.921 2.676 0.406 - 1TET H18 43 1.452 2.662 0.784 - 1TET H19 44 1.573 2.855 0.745 - 2TET C23 45 1.278 2.907 0.321 - 2TET O3 46 1.198 2.933 0.225 - 2TET C24 47 1.403 2.974 0.333 - 2TET C25 48 1.525 2.907 0.369 - 2TET C26 49 1.647 2.974 0.382 - 2TET C27 50 1.653 3.113 0.361 - 2TET C28 51 1.786 3.181 0.364 - 2TET C29 52 1.851 3.245 0.254 - 2TET C30 53 1.984 3.294 0.270 - 2TET C31 54 2.054 3.275 0.387 - 2TET O4 55 2.187 3.323 0.388 - 2TET C32 56 2.250 3.310 0.510 - 2TET C33 57 1.988 3.208 0.498 - 2TET C34 58 1.859 3.167 0.482 - 2TET C35 59 1.785 3.263 0.127 - 2TET C36 60 1.802 3.379 0.046 - 2TET C37 61 1.733 3.393 -0.077 - 2TET C38 62 1.658 3.295 -0.130 - 2TET C39 63 1.642 3.175 -0.059 - 2TET C40 64 1.709 3.156 0.065 - 2TET C41 65 1.553 3.066 -0.125 - 2TET N2 66 1.437 3.116 -0.208 - 2TET C42 67 1.484 2.978 -0.019 - 2TET C43 68 1.540 3.184 0.326 - 2TET C44 69 1.418 3.112 0.315 - 2TET H20 70 1.527 2.799 0.376 - 2TET H21 71 1.742 2.923 0.396 - 2TET H22 72 2.021 3.335 0.177 - 2TET H23 73 2.204 3.380 0.579 - 2TET H24 74 2.353 3.346 0.503 - 2TET H25 75 2.256 3.210 0.555 - 2TET H26 76 2.039 3.194 0.594 - 2TET H27 77 1.812 3.119 0.567 - 2TET H28 78 1.865 3.460 0.079 - 2TET H29 79 1.750 3.486 -0.132 - 2TET H30 80 1.611 3.305 -0.227 - 2TET H31 81 1.704 3.062 0.120 - 2TET H32 82 1.622 3.004 -0.184 - 2TET H33 83 1.377 3.187 -0.167 - 2TET H34 84 1.556 2.924 0.041 - 2TET H35 85 1.431 2.897 -0.071 - 2TET H36 86 1.417 3.036 0.046 - 2TET H37 87 1.545 3.292 0.312 - 2TET H38 88 1.328 3.169 0.296 - 3TET C45 89 1.387 3.033 -0.305 - 3TET O5 90 1.449 2.929 -0.337 - 3TET C46 91 1.267 3.071 -0.372 - 3TET C47 92 1.185 3.163 -0.305 - 3TET C48 93 1.070 3.211 -0.370 - 3TET C49 94 1.030 3.165 -0.493 - 3TET C50 95 0.907 3.219 -0.559 - 3TET C51 96 0.898 3.257 -0.695 - 3TET C52 97 0.773 3.308 -0.741 - 3TET C53 98 0.658 3.309 -0.659 - 3TET O6 99 0.539 3.366 -0.685 - 3TET C54 100 0.509 3.402 -0.827 - 3TET C55 101 0.668 3.262 -0.533 - 3TET C56 102 0.792 3.214 -0.484 - 3TET C57 103 1.010 3.255 -0.794 - 3TET C58 104 0.994 3.210 -0.930 - 3TET C59 105 1.094 3.218 -1.024 - 3TET C60 106 1.218 3.283 -0.990 - 3TET C61 107 1.239 3.326 -0.865 - 3TET C62 108 1.135 3.312 -0.767 - 3TET C63 109 1.358 3.411 -0.829 - 3TET N3 110 1.445 3.347 -0.740 - 3TET C64 111 1.314 3.549 -0.772 - 3TET C65 112 1.106 3.063 -0.553 - 3TET C66 113 1.229 3.022 -0.499 - 3TET H39 114 1.204 3.208 -0.207 - 3TET H40 115 1.007 3.275 -0.310 - 3TET H41 116 0.771 3.343 -0.843 - 3TET H42 117 0.517 3.312 -0.891 - 3TET H43 118 0.583 3.472 -0.867 - 3TET H44 119 0.412 3.448 -0.848 - 3TET H45 120 0.587 3.264 -0.461 - 3TET H46 121 0.796 3.182 -0.380 - 3TET H47 122 0.902 3.166 -0.966 - 3TET H48 123 1.087 3.170 -1.121 - 3TET H49 124 1.294 3.291 -1.067 - 3TET H50 125 1.162 3.346 -0.668 - 3TET H51 126 1.411 3.438 -0.920 - 3TET H52 127 1.412 3.257 -0.704 - 3TET H53 128 1.273 3.607 -0.855 - 3TET H54 129 1.401 3.603 -0.735 - 3TET H55 130 1.247 3.526 -0.689 - 3TET H56 131 1.081 3.023 -0.651 - 3TET H57 132 1.291 2.957 -0.559 - 4TET C67 133 1.585 3.358 -0.755 - 4TET O7 134 1.629 3.434 -0.840 - 4TET C68 135 1.678 3.274 -0.671 - 4TET C69 136 1.639 3.189 -0.564 - 4TET C70 137 1.723 3.129 -0.477 - 4TET C71 138 1.864 3.144 -0.499 - 4TET C72 139 1.950 3.088 -0.401 - 4TET C73 140 2.043 2.987 -0.438 - 4TET C74 141 2.138 2.938 -0.344 - 4TET C75 142 2.157 2.999 -0.223 - 4TET O8 143 2.257 2.961 -0.139 - 4TET C76 144 2.254 3.017 -0.006 - 4TET C77 145 2.063 3.105 -0.187 - 4TET C78 146 1.967 3.149 -0.278 - 4TET C79 147 2.027 2.902 -0.558 - 4TET C80 148 2.137 2.871 -0.635 - 4TET C81 149 2.112 2.813 -0.760 - 4TET C82 150 1.983 2.784 -0.807 - 4TET C83 151 1.871 2.810 -0.728 - 4TET C84 152 1.901 2.865 -0.600 - 4TET C85 153 1.734 2.777 -0.779 - 4TET N4 154 1.638 2.884 -0.759 - 4TET C86 155 1.685 2.650 -0.710 - 4TET C87 156 1.909 3.232 -0.599 - 4TET C88 157 1.815 3.293 -0.683 - 4TET H58 158 1.533 3.177 -0.543 - 4TET H59 159 1.684 3.069 -0.395 - 4TET H60 160 2.204 2.857 -0.372 - 4TET H61 161 2.277 3.124 -0.003 - 4TET H62 162 2.324 2.963 0.058 - 4TET H63 163 2.158 2.991 0.037 - 4TET H64 164 2.067 3.167 -0.097 - 4TET H65 165 1.904 3.228 -0.240 - 4TET H66 166 2.239 2.885 -0.602 - 4TET H67 167 2.199 2.810 -0.826 - 4TET H68 168 1.975 2.738 -0.905 - 4TET H69 169 1.819 2.898 -0.536 - 4TET H70 170 1.736 2.757 -0.887 - 4TET H71 171 1.649 2.938 -0.674 - 4TET H72 172 1.690 2.659 -0.601 - 4TET H73 173 1.740 2.563 -0.743 - 4TET H74 174 1.578 2.639 -0.730 - 4TET H75 175 2.012 3.262 -0.602 - 4TET H76 176 1.856 3.362 -0.754 - 5CAP C89 177 1.450 3.338 0.717 - 5CAP O9 178 1.400 3.226 0.790 - 5CAP H77 179 1.453 3.319 0.609 - 5CAP H78 180 1.552 3.368 0.744 - 5CAP H79 181 1.391 3.429 0.732 - 6CAP C90 182 1.394 2.984 -1.103 - 6CAP C91 183 1.539 3.017 -1.088 - 6CAP C92 184 1.565 3.169 -1.071 - 6CAP C93 185 1.600 2.971 -1.218 - 6CAP O10 186 1.605 2.939 -0.988 - 6CAP C94 187 1.578 2.960 -0.859 - 6CAP O11 188 1.494 3.036 -0.814 - 6CAP H80 189 1.336 3.023 -1.018 - 6CAP H81 190 1.383 2.875 -1.107 - 6CAP H82 191 1.351 3.030 -1.191 - 6CAP H83 192 1.514 3.219 -0.989 - 6CAP H84 193 1.558 3.222 -1.167 - 6CAP H85 194 1.670 3.179 -1.041 - 6CAP H86 195 1.590 2.861 -1.223 - 6CAP H87 196 1.547 3.015 -1.302 - 6CAP H88 197 1.707 2.991 -1.225 - 4.33362 4.33362 4.33362 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38000.0 - 197 - 1TET C1 1 1.614 2.488 0.217 - 1TET O1 2 1.651 2.525 0.110 - 1TET C2 3 1.490 2.547 0.271 - 1TET C3 4 1.427 2.481 0.373 - 1TET C4 5 1.297 2.523 0.421 - 1TET C5 6 1.240 2.640 0.376 - 1TET C6 7 1.105 2.680 0.436 - 1TET C7 8 1.073 2.812 0.473 - 1TET C8 9 0.944 2.837 0.519 - 1TET C9 10 0.851 2.740 0.527 - 1TET O2 11 0.728 2.777 0.576 - 1TET C10 12 0.620 2.699 0.529 - 1TET C11 13 0.890 2.607 0.493 - 1TET C12 14 1.009 2.581 0.439 - 1TET C13 15 1.170 2.920 0.469 - 1TET C14 16 1.152 3.017 0.368 - 1TET C15 17 1.249 3.117 0.358 - 1TET C16 18 1.359 3.131 0.447 - 1TET C17 19 1.369 3.038 0.550 - 1TET C18 20 1.276 2.930 0.557 - 1TET C19 21 1.489 3.037 0.651 - 1TET N1 22 1.568 2.921 0.611 - 1TET C20 23 1.444 3.029 0.802 - 1TET C21 24 1.306 2.706 0.274 - 1TET C22 25 1.422 2.659 0.213 - 1TET H1 26 1.468 2.389 0.413 - 1TET H2 27 1.251 2.466 0.502 - 1TET H3 28 0.919 2.936 0.556 - 1TET H4 29 0.525 2.752 0.545 - 1TET H5 30 0.616 2.609 0.591 - 1TET H6 31 0.633 2.670 0.424 - 1TET H7 32 0.814 2.530 0.501 - 1TET H8 33 1.028 2.479 0.408 - 1TET H9 34 1.079 3.004 0.288 - 1TET H10 35 1.244 3.186 0.274 - 1TET H11 36 1.442 3.201 0.436 - 1TET H12 37 1.292 2.856 0.635 - 1TET H13 38 1.557 3.120 0.629 - 1TET H14 39 1.542 2.865 0.530 - 1TET H15 40 1.386 3.119 0.827 - 1TET H16 41 1.526 3.033 0.875 - 1TET H17 42 1.382 2.940 0.811 - 1TET H18 43 1.268 2.793 0.220 - 1TET H19 44 1.471 2.712 0.133 - 2TET C23 45 1.706 2.910 0.651 - 2TET O3 46 1.741 2.991 0.739 - 2TET C24 47 1.808 2.822 0.587 - 2TET C25 48 1.768 2.740 0.481 - 2TET C26 49 1.868 2.657 0.420 - 2TET C27 50 2.002 2.657 0.465 - 2TET C28 51 2.106 2.565 0.401 - 2TET C29 52 2.133 2.554 0.262 - 2TET C30 53 2.244 2.469 0.225 - 2TET C31 54 2.309 2.387 0.317 - 2TET O4 55 2.416 2.308 0.290 - 2TET C32 56 2.479 2.303 0.159 - 2TET C33 57 2.280 2.402 0.451 - 2TET C34 58 2.182 2.489 0.494 - 2TET C35 59 2.076 2.640 0.163 - 2TET C36 60 2.065 2.780 0.184 - 2TET C37 61 2.010 2.863 0.093 - 2TET C38 62 1.957 2.808 -0.030 - 2TET C39 63 1.956 2.678 -0.058 - 2TET C40 64 2.014 2.593 0.045 - 2TET C41 65 1.910 2.632 -0.197 - 2TET N2 66 1.769 2.597 -0.183 - 2TET C42 67 1.999 2.522 -0.248 - 2TET C43 68 2.038 2.749 0.567 - 2TET C44 69 1.942 2.827 0.629 - 2TET H20 70 1.666 2.737 0.445 - 2TET H21 71 1.849 2.594 0.334 - 2TET H22 72 2.276 2.469 0.122 - 2TET H23 73 2.529 2.395 0.129 - 2TET H24 74 2.411 2.269 0.079 - 2TET H25 75 2.564 2.235 0.152 - 2TET H26 76 2.339 2.345 0.523 - 2TET H27 77 2.156 2.489 0.599 - 2TET H28 78 2.113 2.813 0.276 - 2TET H29 79 2.014 2.969 0.110 - 2TET H30 80 1.920 2.878 -0.103 - 2TET H31 81 2.024 2.489 0.016 - 2TET H32 82 1.919 2.708 -0.275 - 2TET H33 83 1.727 2.596 -0.091 - 2TET H34 84 2.103 2.543 -0.220 - 2TET H35 85 1.989 2.508 -0.356 - 2TET H36 86 1.964 2.436 -0.190 - 2TET H37 87 2.145 2.762 0.582 - 2TET H38 88 1.960 2.896 0.712 - 3TET C45 89 1.679 2.609 -0.293 - 3TET O5 90 1.726 2.596 -0.409 - 3TET C46 91 1.535 2.638 -0.282 - 3TET C47 92 1.473 2.668 -0.158 - 3TET C48 93 1.330 2.687 -0.150 - 3TET C49 94 1.247 2.676 -0.260 - 3TET C50 95 1.102 2.703 -0.253 - 3TET C51 96 1.045 2.815 -0.307 - 3TET C52 97 0.900 2.830 -0.312 - 3TET C53 98 0.818 2.735 -0.247 - 3TET O6 99 0.685 2.752 -0.223 - 3TET C54 100 0.616 2.873 -0.269 - 3TET C55 101 0.882 2.626 -0.186 - 3TET C56 102 1.019 2.611 -0.195 - 3TET C57 103 1.121 2.914 -0.387 - 3TET C58 104 1.079 2.944 -0.519 - 3TET C59 105 1.142 3.047 -0.593 - 3TET C60 106 1.247 3.119 -0.536 - 3TET C61 107 1.295 3.082 -0.409 - 3TET C62 108 1.231 2.981 -0.330 - 3TET C63 109 1.423 3.140 -0.356 - 3TET N3 110 1.409 3.285 -0.381 - 3TET C64 111 1.548 3.078 -0.421 - 3TET C65 112 1.312 2.652 -0.385 - 3TET C66 113 1.448 2.627 -0.393 - 3TET H39 114 1.537 2.681 -0.071 - 3TET H40 115 1.281 2.703 -0.055 - 3TET H41 116 0.854 2.918 -0.356 - 3TET H42 117 0.647 2.964 -0.217 - 3TET H43 118 0.509 2.848 -0.256 - 3TET H44 119 0.616 2.887 -0.378 - 3TET H45 120 0.837 2.558 -0.115 - 3TET H46 121 1.069 2.525 -0.152 - 3TET H47 122 0.994 2.897 -0.568 - 3TET H48 123 1.110 3.084 -0.690 - 3TET H49 124 1.302 3.196 -0.590 - 3TET H50 125 1.272 2.957 -0.233 - 3TET H51 126 1.432 3.124 -0.248 - 3TET H52 127 1.404 3.310 -0.480 - 3TET H53 128 1.562 3.125 -0.519 - 3TET H54 129 1.532 2.971 -0.444 - 3TET H55 130 1.632 3.092 -0.354 - 3TET H56 131 1.253 2.639 -0.475 - 3TET H57 132 1.485 2.595 -0.490 - 4TET C67 133 1.439 3.386 -0.285 - 4TET O7 134 1.487 3.361 -0.170 - 4TET C68 135 1.407 3.525 -0.324 - 4TET C69 136 1.480 3.630 -0.272 - 4TET C70 137 1.448 3.756 -0.314 - 4TET C71 138 1.348 3.784 -0.410 - 4TET C72 139 1.333 3.926 -0.455 - 4TET C73 140 1.326 3.963 -0.597 - 4TET C74 141 1.290 4.089 -0.636 - 4TET C75 142 1.276 4.188 -0.539 - 4TET O8 143 1.257 4.324 -0.587 - 4TET C76 144 1.201 4.427 -0.503 - 4TET C77 145 1.298 4.164 -0.399 - 4TET C78 146 1.331 4.034 -0.364 - 4TET C79 147 1.341 3.861 -0.705 - 4TET C80 148 1.234 3.825 -0.799 - 4TET C81 149 1.263 3.729 -0.897 - 4TET C82 150 1.386 3.665 -0.909 - 4TET C83 151 1.484 3.696 -0.819 - 4TET C84 152 1.461 3.797 -0.718 - 4TET C85 153 1.615 3.617 -0.824 - 4TET N4 154 1.593 3.504 -0.733 - 4TET C86 155 1.734 3.698 -0.779 - 4TET C87 156 1.274 3.679 -0.466 - 4TET C88 157 1.302 3.552 -0.417 - 4TET H58 158 1.567 3.618 -0.209 - 4TET H59 159 1.504 3.839 -0.270 - 4TET H60 160 1.278 4.127 -0.737 - 4TET H61 161 1.101 4.393 -0.472 - 4TET H62 162 1.193 4.523 -0.556 - 4TET H63 163 1.256 4.449 -0.411 - 4TET H64 164 1.290 4.236 -0.319 - 4TET H65 165 1.341 4.006 -0.259 - 4TET H66 166 1.140 3.877 -0.789 - 4TET H67 167 1.188 3.702 -0.971 - 4TET H68 168 1.403 3.585 -0.981 - 4TET H69 169 1.538 3.825 -0.648 - 4TET H70 170 1.626 3.579 -0.926 - 4TET H71 171 1.549 3.518 -0.642 - 4TET H72 172 1.828 3.642 -0.784 - 4TET H73 173 1.723 3.722 -0.672 - 4TET H74 174 1.742 3.785 -0.843 - 4TET H75 175 1.188 3.694 -0.531 - 4TET H76 176 1.241 3.477 -0.464 - 5CAP C89 177 1.785 2.314 0.227 - 5CAP O9 178 1.674 2.381 0.287 - 5CAP H77 179 1.872 2.379 0.217 - 5CAP H78 180 1.752 2.286 0.126 - 5CAP H79 181 1.816 2.229 0.287 - 6CAP C90 182 1.503 3.095 -0.870 - 6CAP C91 183 1.496 3.221 -0.948 - 6CAP C92 184 1.345 3.265 -0.950 - 6CAP C93 185 1.546 3.201 -1.090 - 6CAP O10 186 1.569 3.333 -0.895 - 6CAP C94 187 1.544 3.384 -0.772 - 6CAP O11 188 1.474 3.339 -0.687 - 6CAP H80 189 1.596 3.087 -0.813 - 6CAP H81 190 1.495 3.005 -0.933 - 6CAP H82 191 1.423 3.078 -0.797 - 6CAP H83 192 1.305 3.277 -0.850 - 6CAP H84 193 1.286 3.180 -0.985 - 6CAP H85 194 1.332 3.351 -1.017 - 6CAP H86 195 1.642 3.149 -1.092 - 6CAP H87 196 1.477 3.141 -1.150 - 6CAP H88 197 1.563 3.297 -1.138 - 4.35134 4.35134 4.35134 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44000.0 - 197 - 1TET C1 1 1.989 2.714 0.684 - 1TET O1 2 2.060 2.716 0.581 - 1TET C2 3 1.944 2.845 0.725 - 1TET C3 4 1.965 2.964 0.650 - 1TET C4 5 1.921 3.088 0.692 - 1TET C5 6 1.840 3.102 0.808 - 1TET C6 7 1.774 3.228 0.844 - 1TET C7 8 1.634 3.237 0.853 - 1TET C8 9 1.571 3.358 0.897 - 1TET C9 10 1.651 3.472 0.911 - 1TET O2 11 1.584 3.585 0.950 - 1TET C10 12 1.650 3.706 0.938 - 1TET C11 13 1.786 3.458 0.908 - 1TET C12 14 1.849 3.336 0.871 - 1TET C13 15 1.540 3.131 0.800 - 1TET C14 16 1.428 3.097 0.876 - 1TET C15 17 1.328 3.019 0.821 - 1TET C16 18 1.340 2.964 0.691 - 1TET C17 19 1.452 3.000 0.609 - 1TET C18 20 1.543 3.093 0.666 - 1TET C19 21 1.468 2.950 0.463 - 1TET N1 22 1.555 2.834 0.445 - 1TET C20 23 1.509 3.062 0.364 - 1TET C21 24 1.820 2.985 0.878 - 1TET C22 25 1.877 2.864 0.845 - 1TET H1 26 2.012 2.954 0.554 - 1TET H2 27 1.942 3.177 0.633 - 1TET H3 28 1.464 3.370 0.908 - 1TET H4 29 1.591 3.793 0.970 - 1TET H5 30 1.679 3.729 0.835 - 1TET H6 31 1.738 3.706 1.002 - 1TET H7 32 1.853 3.542 0.928 - 1TET H8 33 1.957 3.330 0.879 - 1TET H9 34 1.422 3.134 0.978 - 1TET H10 35 1.241 2.998 0.884 - 1TET H11 36 1.260 2.903 0.651 - 1TET H12 37 1.622 3.131 0.601 - 1TET H13 38 1.370 2.918 0.427 - 1TET H14 39 1.654 2.850 0.428 - 1TET H15 40 1.507 3.024 0.261 - 1TET H16 41 1.608 3.105 0.375 - 1TET H17 42 1.435 3.142 0.368 - 1TET H18 43 1.757 2.983 0.967 - 1TET H19 44 1.864 2.779 0.911 - 2TET C23 45 1.506 2.705 0.428 - 2TET O3 46 1.384 2.680 0.431 - 2TET C24 47 1.610 2.598 0.419 - 2TET C25 48 1.570 2.471 0.387 - 2TET C26 49 1.659 2.359 0.368 - 2TET C27 50 1.799 2.380 0.371 - 2TET C28 51 1.899 2.278 0.332 - 2TET C29 52 1.980 2.299 0.217 - 2TET C30 53 2.091 2.214 0.197 - 2TET C31 54 2.118 2.105 0.283 - 2TET O4 55 2.228 2.027 0.266 - 2TET C32 56 2.249 1.980 0.131 - 2TET C33 57 2.030 2.076 0.389 - 2TET C34 58 1.923 2.165 0.414 - 2TET C35 59 1.959 2.404 0.119 - 2TET C36 60 2.072 2.476 0.076 - 2TET C37 61 2.062 2.583 -0.007 - 2TET C38 62 1.933 2.625 -0.047 - 2TET C39 63 1.813 2.556 -0.010 - 2TET C40 64 1.829 2.439 0.073 - 2TET C41 65 1.672 2.597 -0.057 - 2TET N2 66 1.662 2.676 -0.183 - 2TET C42 67 1.612 2.692 0.051 - 2TET C43 68 1.842 2.515 0.398 - 2TET C44 69 1.751 2.617 0.420 - 2TET H20 70 1.465 2.454 0.367 - 2TET H21 71 1.618 2.260 0.351 - 2TET H22 72 2.160 2.229 0.116 - 2TET H23 73 2.331 2.039 0.088 - 2TET H24 74 2.160 2.001 0.073 - 2TET H25 75 2.273 1.873 0.124 - 2TET H26 76 2.046 1.995 0.459 - 2TET H27 77 1.858 2.140 0.497 - 2TET H28 78 2.171 2.460 0.120 - 2TET H29 79 2.149 2.642 -0.032 - 2TET H30 80 1.925 2.709 -0.116 - 2TET H31 81 1.746 2.386 0.116 - 2TET H32 82 1.610 2.506 -0.059 - 2TET H33 83 1.637 2.774 -0.172 - 2TET H34 84 1.637 2.655 0.151 - 2TET H35 85 1.504 2.693 0.039 - 2TET H36 86 1.644 2.795 0.039 - 2TET H37 87 1.948 2.537 0.398 - 2TET H38 88 1.795 2.715 0.431 - 3TET C45 89 1.685 2.620 -0.303 - 3TET O5 90 1.721 2.505 -0.312 - 3TET C46 91 1.653 2.688 -0.430 - 3TET C47 92 1.556 2.784 -0.437 - 3TET C48 93 1.539 2.857 -0.555 - 3TET C49 94 1.606 2.829 -0.675 - 3TET C50 95 1.581 2.902 -0.797 - 3TET C51 96 1.579 3.041 -0.812 - 3TET C52 97 1.554 3.105 -0.939 - 3TET C53 98 1.515 3.029 -1.049 - 3TET O6 99 1.496 3.099 -1.169 - 3TET C54 100 1.435 3.029 -1.277 - 3TET C55 101 1.506 2.889 -1.029 - 3TET C56 102 1.543 2.829 -0.914 - 3TET C57 103 1.636 3.130 -0.705 - 3TET C58 104 1.755 3.105 -0.638 - 3TET C59 105 1.799 3.183 -0.531 - 3TET C60 106 1.728 3.298 -0.499 - 3TET C61 107 1.611 3.329 -0.560 - 3TET C62 108 1.569 3.250 -0.668 - 3TET C63 109 1.531 3.452 -0.518 - 3TET N3 110 1.389 3.412 -0.486 - 3TET C64 111 1.525 3.558 -0.626 - 3TET C65 112 1.686 2.713 -0.673 - 3TET C66 113 1.711 2.647 -0.551 - 3TET H39 114 1.499 2.810 -0.349 - 3TET H40 115 1.481 2.948 -0.558 - 3TET H41 116 1.570 3.211 -0.956 - 3TET H42 117 1.332 2.996 -1.257 - 3TET H43 118 1.493 2.939 -1.300 - 3TET H44 119 1.438 3.090 -1.367 - 3TET H45 120 1.479 2.827 -1.114 - 3TET H46 121 1.538 2.722 -0.904 - 3TET H47 122 1.811 3.018 -0.672 - 3TET H48 123 1.885 3.155 -0.471 - 3TET H49 124 1.759 3.359 -0.414 - 3TET H50 125 1.472 3.268 -0.716 - 3TET H51 126 1.582 3.495 -0.431 - 3TET H52 127 1.323 3.419 -0.563 - 3TET H53 128 1.494 3.655 -0.586 - 3TET H54 129 1.457 3.533 -0.708 - 3TET H55 130 1.624 3.570 -0.670 - 3TET H56 131 1.731 2.688 -0.769 - 3TET H57 132 1.773 2.558 -0.543 - 4TET C67 133 1.338 3.398 -0.358 - 4TET O7 134 1.405 3.412 -0.258 - 4TET C68 135 1.190 3.393 -0.350 - 4TET C69 136 1.108 3.460 -0.264 - 4TET C70 137 0.970 3.437 -0.261 - 4TET C71 138 0.905 3.342 -0.344 - 4TET C72 139 0.760 3.330 -0.342 - 4TET C73 140 0.681 3.345 -0.457 - 4TET C74 141 0.541 3.317 -0.443 - 4TET C75 142 0.484 3.291 -0.320 - 4TET O8 143 0.347 3.267 -0.324 - 4TET C76 144 0.275 3.263 -0.201 - 4TET C77 145 0.565 3.281 -0.205 - 4TET C78 146 0.701 3.301 -0.217 - 4TET C79 147 0.730 3.384 -0.591 - 4TET C80 148 0.677 3.322 -0.706 - 4TET C81 149 0.719 3.357 -0.833 - 4TET C82 150 0.805 3.467 -0.853 - 4TET C83 151 0.862 3.530 -0.740 - 4TET C84 152 0.820 3.489 -0.611 - 4TET C85 153 0.974 3.626 -0.750 - 4TET N4 154 1.097 3.564 -0.702 - 4TET C86 155 0.933 3.757 -0.685 - 4TET C87 156 0.987 3.263 -0.426 - 4TET C88 157 1.123 3.293 -0.433 - 4TET H58 158 1.148 3.520 -0.184 - 4TET H59 159 0.909 3.497 -0.194 - 4TET H60 160 0.471 3.323 -0.525 - 4TET H61 161 0.316 3.342 -0.136 - 4TET H62 162 0.295 3.168 -0.150 - 4TET H63 163 0.168 3.280 -0.214 - 4TET H64 164 0.514 3.267 -0.110 - 4TET H65 165 0.764 3.295 -0.129 - 4TET H66 166 0.607 3.240 -0.699 - 4TET H67 167 0.677 3.304 -0.917 - 4TET H68 168 0.837 3.501 -0.951 - 4TET H69 169 0.859 3.543 -0.526 - 4TET H70 170 0.987 3.654 -0.855 - 4TET H71 171 1.103 3.558 -0.601 - 4TET H72 172 0.947 3.744 -0.577 - 4TET H73 173 0.830 3.787 -0.711 - 4TET H74 174 0.999 3.843 -0.703 - 4TET H75 175 0.949 3.189 -0.496 - 4TET H76 176 1.190 3.226 -0.485 - 5CAP C89 177 2.020 2.484 0.712 - 5CAP O9 178 1.968 2.606 0.766 - 5CAP H77 179 1.954 2.443 0.635 - 5CAP H78 180 2.035 2.405 0.787 - 5CAP H79 181 2.120 2.507 0.676 - 6CAP C90 182 1.368 3.426 -1.016 - 6CAP C91 183 1.224 3.378 -0.988 - 6CAP C92 184 1.214 3.227 -0.948 - 6CAP C93 185 1.153 3.383 -1.124 - 6CAP O10 186 1.153 3.473 -0.906 - 6CAP C94 187 1.170 3.474 -0.774 - 6CAP O11 188 1.233 3.393 -0.709 - 6CAP H80 189 1.420 3.360 -1.086 - 6CAP H81 190 1.429 3.426 -0.925 - 6CAP H82 191 1.364 3.524 -1.064 - 6CAP H83 192 1.297 3.211 -0.878 - 6CAP H84 193 1.218 3.161 -1.035 - 6CAP H85 194 1.123 3.205 -0.890 - 6CAP H86 195 1.199 3.314 -1.196 - 6CAP H87 196 1.046 3.356 -1.114 - 6CAP H88 197 1.165 3.485 -1.164 - 4.34552 4.34552 4.34552 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46000.0 - 197 - 1TET C1 1 2.517 2.929 0.699 - 1TET O1 2 2.555 3.025 0.633 - 1TET C2 3 2.436 2.824 0.635 - 1TET C3 4 2.332 2.754 0.701 - 1TET C4 5 2.244 2.673 0.627 - 1TET C5 6 2.258 2.661 0.492 - 1TET C6 7 2.174 2.573 0.409 - 1TET C7 8 2.038 2.594 0.402 - 1TET C8 9 1.955 2.504 0.327 - 1TET C9 10 2.015 2.401 0.252 - 1TET O2 11 1.932 2.312 0.182 - 1TET C10 12 1.873 2.211 0.269 - 1TET C11 13 2.152 2.397 0.242 - 1TET C12 14 2.235 2.479 0.319 - 1TET C13 15 1.971 2.694 0.480 - 1TET C14 16 1.996 2.826 0.445 - 1TET C15 17 1.942 2.929 0.519 - 1TET C16 18 1.862 2.905 0.630 - 1TET C17 19 1.838 2.773 0.662 - 1TET C18 20 1.892 2.667 0.590 - 1TET C19 21 1.754 2.732 0.781 - 1TET N1 22 1.608 2.751 0.736 - 1TET C20 23 1.768 2.819 0.902 - 1TET C21 24 2.361 2.731 0.425 - 1TET C22 25 2.447 2.810 0.499 - 1TET H1 26 2.307 2.767 0.806 - 1TET H2 27 2.164 2.612 0.667 - 1TET H3 28 1.847 2.508 0.323 - 1TET H4 29 1.779 2.180 0.223 - 1TET H5 30 1.850 2.243 0.370 - 1TET H6 31 1.942 2.126 0.281 - 1TET H7 32 2.184 2.309 0.188 - 1TET H8 33 2.341 2.457 0.319 - 1TET H9 34 2.068 2.854 0.370 - 1TET H10 35 1.975 3.027 0.487 - 1TET H11 36 1.811 2.987 0.681 - 1TET H12 37 1.878 2.563 0.619 - 1TET H13 38 1.776 2.629 0.809 - 1TET H14 39 1.587 2.835 0.683 - 1TET H15 40 1.680 2.804 0.965 - 1TET H16 41 1.783 2.926 0.885 - 1TET H17 42 1.853 2.776 0.956 - 1TET H18 43 2.367 2.720 0.317 - 1TET H19 44 2.524 2.866 0.445 - 2TET C23 45 1.501 2.663 0.759 - 2TET O3 46 1.524 2.562 0.833 - 2TET C24 47 1.374 2.687 0.691 - 2TET C25 48 1.345 2.801 0.617 - 2TET C26 49 1.227 2.819 0.542 - 2TET C27 50 1.125 2.721 0.555 - 2TET C28 51 0.996 2.729 0.475 - 2TET C29 52 0.992 2.746 0.336 - 2TET C30 53 0.866 2.756 0.274 - 2TET C31 54 0.748 2.733 0.342 - 2TET O4 55 0.635 2.722 0.266 - 2TET C32 56 0.516 2.671 0.324 - 2TET C33 57 0.754 2.703 0.480 - 2TET C34 58 0.879 2.703 0.544 - 2TET C35 59 1.108 2.771 0.253 - 2TET C36 60 1.201 2.678 0.246 - 2TET C37 61 1.320 2.691 0.167 - 2TET C38 62 1.336 2.804 0.093 - 2TET C39 63 1.238 2.906 0.095 - 2TET C40 64 1.129 2.891 0.184 - 2TET C41 65 1.261 3.039 0.019 - 2TET N2 66 1.215 3.019 -0.115 - 2TET C42 67 1.411 3.082 0.010 - 2TET C43 68 1.151 2.612 0.643 - 2TET C44 69 1.273 2.594 0.707 - 2TET H20 70 1.420 2.877 0.598 - 2TET H21 71 1.214 2.902 0.472 - 2TET H22 72 0.880 2.759 0.165 - 2TET H23 73 0.442 2.660 0.246 - 2TET H24 74 0.468 2.736 0.397 - 2TET H25 75 0.532 2.574 0.372 - 2TET H26 76 0.664 2.673 0.532 - 2TET H27 77 0.885 2.681 0.650 - 2TET H28 78 1.194 2.588 0.306 - 2TET H29 79 1.400 2.617 0.173 - 2TET H30 80 1.427 2.819 0.036 - 2TET H31 81 1.061 2.974 0.198 - 2TET H32 82 1.208 3.117 0.074 - 2TET H33 83 1.201 2.921 -0.145 - 2TET H34 84 1.416 3.177 -0.044 - 2TET H35 85 1.464 3.001 -0.043 - 2TET H36 86 1.453 3.096 0.109 - 2TET H37 87 1.073 2.539 0.660 - 2TET H38 88 1.283 2.496 0.753 - 3TET C45 89 1.162 3.117 -0.198 - 3TET O5 90 1.170 3.232 -0.158 - 3TET C46 91 1.106 3.082 -0.332 - 3TET C47 92 1.117 2.951 -0.378 - 3TET C48 93 1.063 2.903 -0.498 - 3TET C49 94 1.002 3.000 -0.584 - 3TET C50 95 0.938 2.952 -0.709 - 3TET C51 96 0.996 2.862 -0.801 - 3TET C52 97 0.917 2.816 -0.908 - 3TET C53 98 0.779 2.859 -0.922 - 3TET O6 99 0.732 2.812 -1.048 - 3TET C54 100 0.603 2.863 -1.085 - 3TET C55 101 0.726 2.947 -0.831 - 3TET C56 102 0.811 2.992 -0.725 - 3TET C57 103 1.134 2.807 -0.780 - 3TET C58 104 1.143 2.666 -0.780 - 3TET C59 105 1.269 2.608 -0.751 - 3TET C60 106 1.380 2.687 -0.727 - 3TET C61 107 1.367 2.828 -0.736 - 3TET C62 108 1.243 2.889 -0.751 - 3TET C63 109 1.496 2.907 -0.711 - 3TET N3 110 1.467 3.034 -0.646 - 3TET C64 111 1.572 2.940 -0.838 - 3TET C65 112 1.006 3.135 -0.546 - 3TET C66 113 1.048 3.173 -0.419 - 3TET H39 114 1.159 2.871 -0.320 - 3TET H40 115 1.059 2.798 -0.524 - 3TET H41 116 0.963 2.746 -0.977 - 3TET H42 117 0.591 2.850 -1.193 - 3TET H43 118 0.593 2.970 -1.070 - 3TET H44 119 0.526 2.807 -1.029 - 3TET H45 120 0.625 2.984 -0.837 - 3TET H46 121 0.766 3.053 -0.647 - 3TET H47 122 1.058 2.601 -0.796 - 3TET H48 123 1.281 2.500 -0.761 - 3TET H49 124 1.477 2.643 -0.705 - 3TET H50 125 1.236 2.997 -0.758 - 3TET H51 126 1.556 2.851 -0.638 - 3TET H52 127 1.486 3.119 -0.702 - 3TET H53 128 1.613 2.846 -0.877 - 3TET H54 129 1.657 3.005 -0.814 - 3TET H55 130 1.520 2.999 -0.914 - 3TET H56 131 0.978 3.208 -0.621 - 3TET H57 132 1.053 3.279 -0.398 - 4TET C67 133 1.464 3.062 -0.512 - 4TET O7 134 1.477 2.972 -0.431 - 4TET C68 135 1.445 3.196 -0.455 - 4TET C69 136 1.495 3.235 -0.331 - 4TET C70 137 1.474 3.362 -0.275 - 4TET C71 138 1.408 3.464 -0.346 - 4TET C72 139 1.371 3.589 -0.269 - 4TET C73 140 1.404 3.713 -0.319 - 4TET C74 141 1.357 3.828 -0.250 - 4TET C75 142 1.286 3.821 -0.128 - 4TET O8 143 1.246 3.932 -0.057 - 4TET C76 144 1.336 4.047 -0.072 - 4TET C77 145 1.249 3.693 -0.087 - 4TET C78 146 1.296 3.580 -0.154 - 4TET C79 147 1.465 3.738 -0.456 - 4TET C80 148 1.412 3.836 -0.540 - 4TET C81 149 1.469 3.859 -0.671 - 4TET C82 150 1.568 3.784 -0.715 - 4TET C83 151 1.618 3.676 -0.638 - 4TET C84 152 1.573 3.657 -0.503 - 4TET C85 153 1.727 3.586 -0.698 - 4TET N4 154 1.685 3.449 -0.704 - 4TET C86 155 1.861 3.603 -0.620 - 4TET C87 156 1.355 3.427 -0.470 - 4TET C88 157 1.375 3.299 -0.526 - 4TET H58 158 1.545 3.166 -0.264 - 4TET H59 159 1.503 3.365 -0.170 - 4TET H60 160 1.368 3.923 -0.300 - 4TET H61 161 1.439 4.014 -0.085 - 4TET H62 162 1.331 4.104 0.021 - 4TET H63 163 1.309 4.112 -0.156 - 4TET H64 164 1.190 3.676 0.002 - 4TET H65 165 1.271 3.480 -0.117 - 4TET H66 166 1.344 3.915 -0.511 - 4TET H67 167 1.438 3.949 -0.721 - 4TET H68 168 1.606 3.814 -0.812 - 4TET H69 169 1.622 3.586 -0.437 - 4TET H70 170 1.734 3.625 -0.801 - 4TET H71 171 1.684 3.404 -0.613 - 4TET H72 172 1.885 3.710 -0.612 - 4TET H73 173 1.949 3.562 -0.672 - 4TET H74 174 1.853 3.557 -0.521 - 4TET H75 175 1.291 3.501 -0.520 - 4TET H76 176 1.337 3.277 -0.626 - 5CAP C89 177 2.624 2.996 0.899 - 5CAP O9 178 2.532 2.913 0.832 - 5CAP H77 179 2.726 2.968 0.876 - 5CAP H78 180 2.604 2.990 1.006 - 5CAP H79 181 2.615 3.101 0.868 - 6CAP C90 182 1.405 3.329 -1.046 - 6CAP C91 183 1.550 3.388 -1.045 - 6CAP C92 184 1.557 3.500 -1.156 - 6CAP C93 185 1.652 3.279 -1.077 - 6CAP O10 186 1.583 3.458 -0.920 - 6CAP C94 187 1.604 3.394 -0.802 - 6CAP O11 188 1.566 3.281 -0.774 - 6CAP H80 189 1.332 3.410 -1.054 - 6CAP H81 190 1.384 3.266 -0.959 - 6CAP H82 191 1.395 3.264 -1.133 - 6CAP H83 192 1.654 3.549 -1.159 - 6CAP H84 193 1.486 3.581 -1.136 - 6CAP H85 194 1.531 3.462 -1.256 - 6CAP H86 195 1.647 3.186 -1.018 - 6CAP H87 196 1.642 3.252 -1.182 - 6CAP H88 197 1.751 3.324 -1.063 - 4.35653 4.35653 4.35653 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50000.0 - 197 - 1TET C1 1 1.081 3.310 0.276 - 1TET O1 2 1.193 3.323 0.314 - 1TET C2 3 1.010 3.178 0.292 - 1TET C3 4 0.876 3.162 0.247 - 1TET C4 5 0.813 3.042 0.272 - 1TET C5 6 0.878 2.932 0.331 - 1TET C6 7 0.801 2.808 0.366 - 1TET C7 8 0.856 2.673 0.359 - 1TET C8 9 0.775 2.566 0.406 - 1TET C9 10 0.648 2.581 0.459 - 1TET O2 11 0.585 2.467 0.510 - 1TET C10 12 0.496 2.497 0.618 - 1TET C11 13 0.600 2.714 0.469 - 1TET C12 14 0.675 2.825 0.426 - 1TET C13 15 0.981 2.641 0.289 - 1TET C14 16 1.073 2.541 0.341 - 1TET C15 17 1.190 2.506 0.270 - 1TET C16 18 1.231 2.581 0.156 - 1TET C17 19 1.140 2.670 0.102 - 1TET C18 20 1.014 2.701 0.164 - 1TET C19 21 1.180 2.740 -0.032 - 1TET N1 22 1.316 2.787 -0.017 - 1TET C20 23 1.104 2.866 -0.065 - 1TET C21 24 1.005 2.947 0.374 - 1TET C22 25 1.070 3.069 0.357 - 1TET H1 26 0.824 3.248 0.205 - 1TET H2 27 0.708 3.043 0.243 - 1TET H3 28 0.809 2.462 0.405 - 1TET H4 29 0.403 2.546 0.586 - 1TET H5 30 0.538 2.556 0.698 - 1TET H6 31 0.457 2.412 0.674 - 1TET H7 32 0.498 2.733 0.498 - 1TET H8 33 0.640 2.927 0.435 - 1TET H9 34 1.056 2.492 0.436 - 1TET H10 35 1.254 2.437 0.325 - 1TET H11 36 1.326 2.566 0.107 - 1TET H12 37 0.941 2.765 0.117 - 1TET H13 38 1.174 2.677 -0.121 - 1TET H14 39 1.350 2.782 0.079 - 1TET H15 40 1.113 2.946 0.008 - 1TET H16 41 0.998 2.843 -0.081 - 1TET H17 42 1.140 2.888 -0.166 - 1TET H18 43 1.050 2.858 0.417 - 1TET H19 44 1.172 3.071 0.395 - 2TET C23 45 1.407 2.809 -0.116 - 2TET O3 46 1.364 2.813 -0.234 - 2TET C24 47 1.554 2.838 -0.090 - 2TET C25 48 1.611 2.813 0.035 - 2TET C26 49 1.751 2.838 0.054 - 2TET C27 50 1.831 2.889 -0.044 - 2TET C28 51 1.969 2.931 -0.007 - 2TET C29 52 2.082 2.905 -0.094 - 2TET C30 53 2.201 2.966 -0.064 - 2TET C31 54 2.213 3.043 0.055 - 2TET O4 55 2.326 3.115 0.082 - 2TET C32 56 2.402 3.080 0.205 - 2TET C33 57 2.105 3.065 0.137 - 2TET C34 58 1.978 3.014 0.106 - 2TET C35 59 2.072 2.809 -0.210 - 2TET C36 60 2.120 2.848 -0.335 - 2TET C37 61 2.116 2.754 -0.443 - 2TET C38 62 2.069 2.627 -0.424 - 2TET C39 63 2.023 2.582 -0.302 - 2TET C40 64 2.026 2.670 -0.194 - 2TET C41 65 1.976 2.435 -0.286 - 2TET N2 66 1.835 2.428 -0.260 - 2TET C42 67 2.060 2.370 -0.175 - 2TET C43 68 1.771 2.910 -0.171 - 2TET C44 69 1.634 2.887 -0.192 - 2TET H20 70 1.561 2.773 0.122 - 2TET H21 71 1.786 2.801 0.149 - 2TET H22 72 2.294 2.951 -0.117 - 2TET H23 73 2.358 3.136 0.288 - 2TET H24 74 2.509 3.103 0.201 - 2TET H25 75 2.389 2.973 0.224 - 2TET H26 76 2.118 3.131 0.222 - 2TET H27 77 1.896 3.032 0.175 - 2TET H28 78 2.153 2.948 -0.364 - 2TET H29 79 2.156 2.777 -0.541 - 2TET H30 80 2.080 2.552 -0.502 - 2TET H31 81 2.001 2.635 -0.094 - 2TET H32 82 1.999 2.378 -0.377 - 2TET H33 83 1.789 2.516 -0.236 - 2TET H34 84 2.020 2.273 -0.145 - 2TET H35 85 2.063 2.430 -0.083 - 2TET H36 86 2.159 2.347 -0.212 - 2TET H37 87 1.837 2.942 -0.251 - 2TET H38 88 1.597 2.894 -0.294 - 3TET C45 89 1.753 2.324 -0.289 - 3TET O5 90 1.799 2.224 -0.340 - 3TET C46 91 1.604 2.338 -0.270 - 3TET C47 92 1.543 2.462 -0.240 - 3TET C48 93 1.410 2.468 -0.214 - 3TET C49 94 1.325 2.354 -0.224 - 3TET C50 95 1.181 2.366 -0.193 - 3TET C51 96 1.100 2.454 -0.260 - 3TET C52 97 0.973 2.484 -0.199 - 3TET C53 98 0.917 2.410 -0.097 - 3TET O6 99 0.791 2.440 -0.042 - 3TET C54 100 0.745 2.373 0.075 - 3TET C55 101 0.997 2.307 -0.050 - 3TET C56 102 1.127 2.293 -0.090 - 3TET C57 103 1.150 2.527 -0.378 - 3TET C58 104 1.202 2.461 -0.495 - 3TET C59 105 1.233 2.522 -0.610 - 3TET C60 106 1.209 2.663 -0.620 - 3TET C61 107 1.166 2.732 -0.511 - 3TET C62 108 1.137 2.670 -0.389 - 3TET C63 109 1.145 2.884 -0.532 - 3TET N3 110 1.240 2.952 -0.454 - 3TET C64 111 1.001 2.927 -0.476 - 3TET C65 112 1.383 2.230 -0.255 - 3TET C66 113 1.522 2.225 -0.271 - 3TET H39 114 1.600 2.553 -0.226 - 3TET H40 115 1.360 2.562 -0.193 - 3TET H41 116 0.907 2.558 -0.244 - 3TET H42 117 0.643 2.407 0.090 - 3TET H43 118 0.817 2.393 0.156 - 3TET H44 119 0.745 2.266 0.050 - 3TET H45 120 0.959 2.245 0.030 - 3TET H46 121 1.194 2.222 -0.043 - 3TET H47 122 1.222 2.354 -0.491 - 3TET H48 123 1.262 2.467 -0.698 - 3TET H49 124 1.223 2.717 -0.714 - 3TET H50 125 1.093 2.723 -0.304 - 3TET H51 126 1.148 2.906 -0.639 - 3TET H52 127 1.269 2.909 -0.367 - 3TET H53 128 0.986 2.917 -0.367 - 3TET H54 129 0.925 2.867 -0.528 - 3TET H55 130 0.978 3.033 -0.495 - 3TET H56 131 1.324 2.140 -0.249 - 3TET H57 132 1.558 2.126 -0.300 - 4TET C67 133 1.330 3.043 -0.502 - 4TET O7 134 1.331 3.075 -0.627 - 4TET C68 135 1.413 3.127 -0.409 - 4TET C69 136 1.520 3.196 -0.455 - 4TET C70 137 1.597 3.269 -0.375 - 4TET C71 138 1.570 3.279 -0.232 - 4TET C72 139 1.668 3.356 -0.148 - 4TET C73 140 1.705 3.493 -0.164 - 4TET C74 141 1.790 3.564 -0.078 - 4TET C75 142 1.856 3.492 0.028 - 4TET O8 143 1.938 3.553 0.119 - 4TET C76 144 2.023 3.662 0.077 - 4TET C77 145 1.822 3.356 0.049 - 4TET C78 146 1.731 3.282 -0.038 - 4TET C79 147 1.648 3.577 -0.267 - 4TET C80 148 1.509 3.603 -0.271 - 4TET C81 149 1.452 3.682 -0.373 - 4TET C82 150 1.537 3.740 -0.468 - 4TET C83 151 1.674 3.723 -0.469 - 4TET C84 152 1.731 3.643 -0.365 - 4TET C85 153 1.773 3.799 -0.562 - 4TET N4 154 1.764 3.937 -0.525 - 4TET C86 155 1.746 3.779 -0.711 - 4TET C87 156 1.458 3.211 -0.180 - 4TET C88 157 1.382 3.135 -0.272 - 4TET H58 158 1.548 3.183 -0.559 - 4TET H59 159 1.683 3.313 -0.426 - 4TET H60 160 1.801 3.670 -0.100 - 4TET H61 161 2.025 3.745 0.147 - 4TET H62 162 2.010 3.706 -0.023 - 4TET H63 163 2.123 3.619 0.085 - 4TET H64 164 1.861 3.298 0.132 - 4TET H65 165 1.716 3.177 -0.017 - 4TET H66 166 1.441 3.571 -0.193 - 4TET H67 167 1.344 3.687 -0.377 - 4TET H68 168 1.493 3.795 -0.551 - 4TET H69 169 1.836 3.620 -0.356 - 4TET H70 170 1.873 3.757 -0.547 - 4TET H71 171 1.682 3.968 -0.472 - 4TET H72 172 1.642 3.797 -0.741 - 4TET H73 173 1.767 3.673 -0.730 - 4TET H74 174 1.808 3.847 -0.769 - 4TET H75 175 1.436 3.220 -0.074 - 4TET H76 176 1.300 3.072 -0.242 - 5CAP C89 177 1.047 3.546 0.231 - 5CAP O9 178 1.008 3.409 0.225 - 5CAP H77 179 0.964 3.607 0.268 - 5CAP H78 180 1.061 3.583 0.129 - 5CAP H79 181 1.138 3.569 0.286 - 6CAP C90 182 2.066 4.190 -0.339 - 6CAP C91 183 1.944 4.239 -0.412 - 6CAP C92 184 1.965 4.322 -0.540 - 6CAP C93 185 1.876 4.334 -0.312 - 6CAP O10 186 1.847 4.134 -0.436 - 6CAP C94 187 1.871 4.020 -0.505 - 6CAP O11 188 1.974 3.990 -0.572 - 6CAP H80 189 2.132 4.276 -0.320 - 6CAP H81 190 2.125 4.127 -0.406 - 6CAP H82 191 2.042 4.125 -0.255 - 6CAP H83 192 2.040 4.399 -0.522 - 6CAP H84 193 1.872 4.369 -0.576 - 6CAP H85 194 2.000 4.255 -0.620 - 6CAP H86 195 1.770 4.345 -0.338 - 6CAP H87 196 1.878 4.283 -0.215 - 6CAP H88 197 1.930 4.428 -0.312 - 4.36457 4.36457 4.36457 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52000.0 - 197 - 1TET C1 1 1.465 3.174 1.313 - 1TET O1 2 1.571 3.237 1.333 - 1TET C2 3 1.402 3.179 1.189 - 1TET C3 4 1.476 3.208 1.076 - 1TET C4 5 1.419 3.191 0.948 - 1TET C5 6 1.288 3.150 0.932 - 1TET C6 7 1.226 3.129 0.796 - 1TET C7 8 1.290 3.041 0.705 - 1TET C8 9 1.250 3.052 0.568 - 1TET C9 10 1.156 3.146 0.526 - 1TET O2 11 1.138 3.141 0.388 - 1TET C10 12 1.050 3.237 0.325 - 1TET C11 13 1.089 3.230 0.618 - 1TET C12 14 1.126 3.220 0.754 - 1TET C13 15 1.402 2.957 0.735 - 1TET C14 16 1.392 2.870 0.848 - 1TET C15 17 1.508 2.795 0.886 - 1TET C16 18 1.624 2.799 0.802 - 1TET C17 19 1.632 2.886 0.687 - 1TET C18 20 1.520 2.961 0.661 - 1TET C19 21 1.757 2.892 0.599 - 1TET N1 22 1.756 2.764 0.522 - 1TET C20 23 1.891 2.896 0.671 - 1TET C21 24 1.208 3.130 1.047 - 1TET C22 25 1.263 3.151 1.178 - 1TET H1 26 1.581 3.235 1.089 - 1TET H2 27 1.475 3.208 0.857 - 1TET H3 28 1.293 2.988 0.492 - 1TET H4 29 0.949 3.214 0.356 - 1TET H5 30 1.060 3.230 0.216 - 1TET H6 31 1.068 3.344 0.345 - 1TET H7 32 1.006 3.290 0.581 - 1TET H8 33 1.083 3.291 0.824 - 1TET H9 34 1.302 2.870 0.907 - 1TET H10 35 1.515 2.725 0.969 - 1TET H11 36 1.716 2.747 0.826 - 1TET H12 37 1.526 3.030 0.578 - 1TET H13 38 1.761 2.979 0.533 - 1TET H14 39 1.814 2.683 0.546 - 1TET H15 40 1.911 2.806 0.728 - 1TET H16 41 1.894 2.984 0.736 - 1TET H17 42 1.964 2.920 0.592 - 1TET H18 43 1.101 3.115 1.032 - 1TET H19 44 1.203 3.130 1.267 - 2TET C23 45 1.705 2.740 0.392 - 2TET O3 46 1.636 2.829 0.342 - 2TET C24 47 1.728 2.618 0.323 - 2TET C25 48 1.734 2.614 0.178 - 2TET C26 49 1.756 2.494 0.112 - 2TET C27 50 1.768 2.374 0.183 - 2TET C28 51 1.780 2.251 0.111 - 2TET C29 52 1.874 2.246 0.003 - 2TET C30 53 1.890 2.127 -0.075 - 2TET C31 54 1.812 2.019 -0.038 - 2TET O4 55 1.832 1.900 -0.107 - 2TET C32 56 1.777 1.772 -0.059 - 2TET C33 57 1.720 2.028 0.074 - 2TET C34 58 1.706 2.143 0.148 - 2TET C35 59 1.975 2.346 -0.024 - 2TET C36 60 2.072 2.384 0.071 - 2TET C37 61 2.173 2.472 0.037 - 2TET C38 62 2.189 2.515 -0.088 - 2TET C39 63 2.097 2.473 -0.184 - 2TET C40 64 1.990 2.392 -0.155 - 2TET C41 65 2.122 2.505 -0.330 - 2TET N2 66 1.999 2.540 -0.399 - 2TET C42 67 2.188 2.384 -0.400 - 2TET C43 68 1.773 2.382 0.324 - 2TET C44 69 1.756 2.503 0.392 - 2TET H20 70 1.723 2.704 0.119 - 2TET H21 71 1.764 2.489 0.004 - 2TET H22 72 1.967 2.118 -0.151 - 2TET H23 73 1.683 1.752 -0.111 - 2TET H24 74 1.769 1.762 0.049 - 2TET H25 75 1.842 1.691 -0.095 - 2TET H26 76 1.666 1.942 0.112 - 2TET H27 77 1.643 2.152 0.236 - 2TET H28 78 2.068 2.352 0.175 - 2TET H29 79 2.254 2.511 0.098 - 2TET H30 80 2.276 2.573 -0.113 - 2TET H31 81 1.926 2.363 -0.238 - 2TET H32 82 2.187 2.594 -0.333 - 2TET H33 83 1.948 2.467 -0.450 - 2TET H34 84 2.127 2.295 -0.381 - 2TET H35 85 2.291 2.369 -0.370 - 2TET H36 86 2.193 2.412 -0.506 - 2TET H37 87 1.775 2.293 0.385 - 2TET H38 88 1.757 2.516 0.500 - 3TET C45 89 1.946 2.667 -0.405 - 3TET O5 90 2.019 2.760 -0.367 - 3TET C46 91 1.807 2.690 -0.461 - 3TET C47 92 1.760 2.826 -0.492 - 3TET C48 93 1.630 2.848 -0.537 - 3TET C49 94 1.548 2.745 -0.575 - 3TET C50 95 1.417 2.770 -0.643 - 3TET C51 96 1.391 2.867 -0.750 - 3TET C52 97 1.262 2.874 -0.806 - 3TET C53 98 1.154 2.802 -0.751 - 3TET O6 99 1.032 2.806 -0.820 - 3TET C54 100 0.924 2.833 -0.725 - 3TET C55 101 1.182 2.706 -0.652 - 3TET C56 102 1.311 2.695 -0.595 - 3TET C57 103 1.501 2.939 -0.819 - 3TET C58 104 1.628 2.882 -0.856 - 3TET C59 105 1.720 2.951 -0.931 - 3TET C60 106 1.697 3.079 -0.976 - 3TET C61 107 1.574 3.142 -0.945 - 3TET C62 108 1.476 3.068 -0.869 - 3TET C63 109 1.553 3.285 -0.995 - 3TET N3 110 1.514 3.370 -0.886 - 3TET C64 111 1.434 3.279 -1.101 - 3TET C65 112 1.597 2.614 -0.549 - 3TET C66 113 1.718 2.580 -0.490 - 3TET H39 114 1.824 2.908 -0.460 - 3TET H40 115 1.602 2.950 -0.561 - 3TET H41 116 1.232 2.932 -0.893 - 3TET H42 117 0.851 2.904 -0.765 - 3TET H43 118 0.966 2.879 -0.634 - 3TET H44 119 0.884 2.735 -0.698 - 3TET H45 120 1.104 2.642 -0.614 - 3TET H46 121 1.329 2.628 -0.512 - 3TET H47 122 1.642 2.778 -0.828 - 3TET H48 123 1.813 2.902 -0.957 - 3TET H49 124 1.782 3.120 -1.030 - 3TET H50 125 1.386 3.115 -0.834 - 3TET H51 126 1.640 3.325 -1.047 - 3TET H52 127 1.422 3.347 -0.847 - 3TET H53 128 1.406 3.379 -1.136 - 3TET H54 129 1.349 3.228 -1.057 - 3TET H55 130 1.468 3.219 -1.187 - 3TET H56 131 1.528 2.533 -0.570 - 3TET H57 132 1.736 2.474 -0.483 - 4TET C67 133 1.595 3.448 -0.809 - 4TET O7 134 1.697 3.483 -0.869 - 4TET C68 135 1.542 3.525 -0.687 - 4TET C69 136 1.600 3.642 -0.637 - 4TET C70 137 1.548 3.709 -0.529 - 4TET C71 138 1.438 3.649 -0.455 - 4TET C72 139 1.388 3.726 -0.329 - 4TET C73 140 1.253 3.741 -0.302 - 4TET C74 141 1.217 3.792 -0.169 - 4TET C75 142 1.313 3.849 -0.084 - 4TET O8 143 1.263 3.902 0.039 - 4TET C76 144 1.349 3.922 0.151 - 4TET C77 145 1.448 3.843 -0.119 - 4TET C78 146 1.481 3.778 -0.241 - 4TET C79 147 1.145 3.701 -0.396 - 4TET C80 148 1.039 3.628 -0.342 - 4TET C81 149 0.929 3.593 -0.423 - 4TET C82 150 0.930 3.617 -0.561 - 4TET C83 151 1.033 3.685 -0.620 - 4TET C84 152 1.141 3.732 -0.537 - 4TET C85 153 1.033 3.696 -0.768 - 4TET N4 154 1.144 3.621 -0.827 - 4TET C86 155 1.039 3.846 -0.804 - 4TET C87 156 1.378 3.533 -0.504 - 4TET C88 157 1.429 3.472 -0.622 - 4TET H58 158 1.690 3.687 -0.679 - 4TET H59 159 1.594 3.802 -0.501 - 4TET H60 160 1.111 3.787 -0.143 - 4TET H61 161 1.414 3.837 0.175 - 4TET H62 162 1.298 3.944 0.245 - 4TET H63 163 1.413 4.008 0.133 - 4TET H64 164 1.519 3.867 -0.040 - 4TET H65 165 1.588 3.772 -0.258 - 4TET H66 166 1.041 3.600 -0.238 - 4TET H67 167 0.840 3.551 -0.377 - 4TET H68 168 0.843 3.580 -0.615 - 4TET H69 169 1.222 3.786 -0.582 - 4TET H70 170 0.943 3.661 -0.818 - 4TET H71 171 1.241 3.643 -0.805 - 4TET H72 172 0.943 3.883 -0.768 - 4TET H73 173 1.035 3.855 -0.913 - 4TET H74 174 1.127 3.894 -0.760 - 4TET H75 175 1.300 3.485 -0.445 - 4TET H76 176 1.392 3.376 -0.658 - 5CAP C89 177 1.456 3.083 1.540 - 5CAP O9 178 1.393 3.102 1.409 - 5CAP H77 179 1.539 3.150 1.561 - 5CAP H78 180 1.497 2.983 1.555 - 5CAP H79 181 1.386 3.101 1.623 - 6CAP C90 182 0.846 3.259 -0.745 - 6CAP C91 183 0.993 3.291 -0.767 - 6CAP C92 184 1.034 3.181 -0.864 - 6CAP C93 185 1.064 3.284 -0.634 - 6CAP O10 186 1.006 3.426 -0.815 - 6CAP C94 187 1.127 3.488 -0.833 - 6CAP O11 188 1.236 3.433 -0.863 - 6CAP H80 189 0.790 3.280 -0.837 - 6CAP H81 190 0.801 3.330 -0.675 - 6CAP H82 191 0.826 3.157 -0.713 - 6CAP H83 192 1.138 3.190 -0.900 - 6CAP H84 193 0.966 3.185 -0.950 - 6CAP H85 194 1.020 3.081 -0.823 - 6CAP H86 195 1.170 3.308 -0.639 - 6CAP H87 196 1.019 3.354 -0.564 - 6CAP H88 197 1.050 3.183 -0.592 - 4.37634 4.37634 4.37634 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66000.0 - 197 - 1TET C1 1 1.334 2.467 0.932 - 1TET O1 2 1.451 2.503 0.952 - 1TET C2 3 1.250 2.553 0.837 - 1TET C3 4 1.267 2.691 0.837 - 1TET C4 5 1.185 2.773 0.752 - 1TET C5 6 1.081 2.712 0.677 - 1TET C6 7 0.990 2.804 0.607 - 1TET C7 8 0.931 2.779 0.479 - 1TET C8 9 0.821 2.860 0.435 - 1TET C9 10 0.761 2.958 0.514 - 1TET O2 11 0.659 3.031 0.458 - 1TET C10 12 0.608 3.151 0.537 - 1TET C11 13 0.821 2.983 0.640 - 1TET C12 14 0.932 2.910 0.683 - 1TET C13 15 0.969 2.673 0.393 - 1TET C14 16 0.876 2.587 0.331 - 1TET C15 17 0.918 2.481 0.247 - 1TET C16 18 1.051 2.459 0.222 - 1TET C17 19 1.151 2.547 0.277 - 1TET C18 20 1.109 2.649 0.361 - 1TET C19 21 1.300 2.535 0.255 - 1TET N1 22 1.344 2.527 0.120 - 1TET C20 23 1.364 2.415 0.338 - 1TET C21 24 1.067 2.576 0.683 - 1TET C22 25 1.155 2.495 0.762 - 1TET H1 26 1.335 2.739 0.906 - 1TET H2 27 1.202 2.880 0.744 - 1TET H3 28 0.790 2.849 0.332 - 1TET H4 29 0.508 3.180 0.505 - 1TET H5 30 0.677 3.234 0.525 - 1TET H6 31 0.603 3.128 0.644 - 1TET H7 32 0.790 3.063 0.706 - 1TET H8 33 0.970 2.916 0.785 - 1TET H9 34 0.769 2.600 0.348 - 1TET H10 35 0.840 2.417 0.206 - 1TET H11 36 1.078 2.374 0.158 - 1TET H12 37 1.183 2.709 0.414 - 1TET H13 38 1.349 2.623 0.298 - 1TET H14 39 1.343 2.437 0.073 - 1TET H15 40 1.471 2.411 0.316 - 1TET H16 41 1.316 2.323 0.303 - 1TET H17 42 1.349 2.424 0.447 - 1TET H18 43 0.985 2.531 0.628 - 1TET H19 44 1.149 2.387 0.757 - 2TET C23 45 1.365 2.638 0.040 - 2TET O3 46 1.362 2.749 0.098 - 2TET C24 47 1.405 2.629 -0.100 - 2TET C25 48 1.479 2.733 -0.155 - 2TET C26 49 1.524 2.731 -0.287 - 2TET C27 50 1.486 2.626 -0.374 - 2TET C28 51 1.519 2.633 -0.516 - 2TET C29 52 1.578 2.529 -0.587 - 2TET C30 53 1.610 2.548 -0.722 - 2TET C31 54 1.569 2.662 -0.789 - 2TET O4 55 1.603 2.672 -0.924 - 2TET C32 56 1.663 2.799 -0.958 - 2TET C33 57 1.504 2.764 -0.718 - 2TET C34 58 1.485 2.751 -0.581 - 2TET C35 59 1.634 2.410 -0.526 - 2TET C36 60 1.603 2.287 -0.577 - 2TET C37 61 1.664 2.175 -0.520 - 2TET C38 62 1.752 2.194 -0.414 - 2TET C39 63 1.777 2.322 -0.360 - 2TET C40 64 1.724 2.429 -0.424 - 2TET C41 65 1.885 2.336 -0.256 - 2TET N2 66 1.860 2.452 -0.172 - 2TET C42 67 2.022 2.357 -0.318 - 2TET C43 68 1.417 2.517 -0.314 - 2TET C44 69 1.373 2.524 -0.183 - 2TET H20 70 1.509 2.809 -0.083 - 2TET H21 71 1.585 2.810 -0.330 - 2TET H22 72 1.676 2.479 -0.772 - 2TET H23 73 1.742 2.823 -0.887 - 2TET H24 74 1.586 2.877 -0.949 - 2TET H25 75 1.700 2.794 -1.060 - 2TET H26 76 1.471 2.853 -0.770 - 2TET H27 77 1.440 2.833 -0.524 - 2TET H28 78 1.527 2.281 -0.655 - 2TET H29 79 1.641 2.075 -0.556 - 2TET H30 80 1.804 2.109 -0.371 - 2TET H31 81 1.745 2.528 -0.387 - 2TET H32 82 1.894 2.250 -0.190 - 2TET H33 83 1.908 2.539 -0.194 - 2TET H34 84 2.013 2.422 -0.406 - 2TET H35 85 2.065 2.262 -0.351 - 2TET H36 86 2.090 2.408 -0.249 - 2TET H37 87 1.397 2.432 -0.379 - 2TET H38 88 1.316 2.442 -0.142 - 3TET C45 89 1.763 2.465 -0.075 - 3TET O5 90 1.692 2.369 -0.043 - 3TET C46 91 1.749 2.580 0.007 - 3TET C47 92 1.807 2.703 -0.039 - 3TET C48 93 1.811 2.824 0.036 - 3TET C49 94 1.745 2.818 0.160 - 3TET C50 95 1.753 2.936 0.253 - 3TET C51 96 1.739 3.069 0.214 - 3TET C52 97 1.763 3.177 0.307 - 3TET C53 98 1.793 3.145 0.447 - 3TET O6 99 1.822 3.239 0.539 - 3TET C54 100 1.847 3.373 0.500 - 3TET C55 101 1.803 3.013 0.475 - 3TET C56 102 1.785 2.911 0.388 - 3TET C57 103 1.709 3.122 0.074 - 3TET C58 104 1.606 3.064 -0.004 - 3TET C59 105 1.569 3.103 -0.130 - 3TET C60 106 1.638 3.212 -0.191 - 3TET C61 107 1.749 3.272 -0.121 - 3TET C62 108 1.779 3.233 0.015 - 3TET C63 109 1.839 3.369 -0.184 - 3TET N3 110 1.766 3.464 -0.263 - 3TET C64 111 1.936 3.298 -0.275 - 3TET C65 112 1.686 2.700 0.209 - 3TET C66 113 1.693 2.576 0.137 - 3TET H39 114 1.849 2.706 -0.140 - 3TET H40 115 1.859 2.908 -0.014 - 3TET H41 116 1.759 3.281 0.277 - 3TET H42 117 1.918 3.379 0.417 - 3TET H43 118 1.874 3.428 0.590 - 3TET H44 119 1.756 3.424 0.467 - 3TET H45 120 1.834 2.997 0.578 - 3TET H46 121 1.801 2.808 0.420 - 3TET H47 122 1.559 2.975 0.038 - 3TET H48 123 1.483 3.059 -0.180 - 3TET H49 124 1.604 3.241 -0.289 - 3TET H50 125 1.856 3.282 0.071 - 3TET H51 126 1.897 3.425 -0.111 - 3TET H52 127 1.717 3.426 -0.345 - 3TET H53 128 1.987 3.215 -0.224 - 3TET H54 129 2.010 3.358 -0.326 - 3TET H55 130 1.879 3.255 -0.358 - 3TET H56 131 1.645 2.706 0.310 - 3TET H57 132 1.660 2.478 0.170 - 4TET C67 133 1.765 3.607 -0.244 - 4TET O7 134 1.861 3.654 -0.177 - 4TET C68 135 1.667 3.696 -0.311 - 4TET C69 136 1.703 3.825 -0.340 - 4TET C70 137 1.614 3.911 -0.402 - 4TET C71 138 1.477 3.878 -0.424 - 4TET C72 139 1.377 3.979 -0.470 - 4TET C73 140 1.266 3.943 -0.554 - 4TET C74 141 1.177 4.049 -0.589 - 4TET C75 142 1.180 4.184 -0.536 - 4TET O8 143 1.098 4.288 -0.562 - 4TET C76 144 0.968 4.251 -0.610 - 4TET C77 145 1.290 4.204 -0.454 - 4TET C78 146 1.385 4.108 -0.428 - 4TET C79 147 1.251 3.818 -0.621 - 4TET C80 148 1.129 3.750 -0.604 - 4TET C81 149 1.106 3.625 -0.666 - 4TET C82 150 1.209 3.575 -0.743 - 4TET C83 151 1.340 3.627 -0.741 - 4TET C84 152 1.358 3.754 -0.687 - 4TET C85 153 1.454 3.547 -0.791 - 4TET N4 154 1.542 3.540 -0.676 - 4TET C86 155 1.533 3.604 -0.904 - 4TET C87 156 1.441 3.744 -0.385 - 4TET C88 157 1.536 3.652 -0.335 - 4TET H58 158 1.805 3.860 -0.324 - 4TET H59 159 1.646 4.012 -0.424 - 4TET H60 160 1.096 4.013 -0.653 - 4TET H61 161 0.902 4.207 -0.534 - 4TET H62 162 0.958 4.184 -0.696 - 4TET H63 163 0.918 4.345 -0.631 - 4TET H64 164 1.303 4.305 -0.416 - 4TET H65 165 1.468 4.124 -0.361 - 4TET H66 166 1.059 3.792 -0.532 - 4TET H67 167 1.016 3.567 -0.653 - 4TET H68 168 1.177 3.480 -0.784 - 4TET H69 169 1.451 3.808 -0.683 - 4TET H70 170 1.409 3.451 -0.815 - 4TET H71 171 1.526 3.616 -0.611 - 4TET H72 172 1.599 3.527 -0.945 - 4TET H73 173 1.594 3.691 -0.877 - 4TET H74 174 1.466 3.631 -0.986 - 4TET H75 175 1.339 3.709 -0.400 - 4TET H76 176 1.510 3.547 -0.326 - 5CAP C89 177 1.341 2.302 1.103 - 5CAP O9 178 1.259 2.366 1.001 - 5CAP H77 179 1.371 2.376 1.178 - 5CAP H78 180 1.430 2.252 1.063 - 5CAP H79 181 1.292 2.225 1.163 - 6CAP C90 182 1.643 3.117 -0.584 - 6CAP C91 183 1.712 3.213 -0.685 - 6CAP C92 184 1.728 3.136 -0.813 - 6CAP C93 185 1.854 3.244 -0.646 - 6CAP O10 186 1.638 3.331 -0.722 - 6CAP C94 187 1.601 3.429 -0.629 - 6CAP O11 188 1.636 3.427 -0.509 - 6CAP H80 189 1.666 3.011 -0.602 - 6CAP H81 190 1.534 3.125 -0.592 - 6CAP H82 191 1.672 3.145 -0.481 - 6CAP H83 192 1.800 3.055 -0.798 - 6CAP H84 193 1.756 3.206 -0.892 - 6CAP H85 194 1.631 3.091 -0.838 - 6CAP H86 195 1.911 3.151 -0.637 - 6CAP H87 196 1.908 3.298 -0.724 - 6CAP H88 197 1.860 3.303 -0.555 - 4.35679 4.35679 4.35679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68000.0 - 197 - 1TET C1 1 2.367 2.627 1.425 - 1TET O1 2 2.398 2.584 1.537 - 1TET C2 3 2.219 2.642 1.388 - 1TET C3 4 2.165 2.717 1.277 - 1TET C4 5 2.029 2.737 1.254 - 1TET C5 6 1.935 2.678 1.338 - 1TET C6 7 1.791 2.689 1.313 - 1TET C7 8 1.721 2.685 1.185 - 1TET C8 9 1.582 2.710 1.178 - 1TET C9 10 1.512 2.742 1.290 - 1TET O2 11 1.376 2.769 1.274 - 1TET C10 12 1.313 2.873 1.354 - 1TET C11 13 1.575 2.759 1.414 - 1TET C12 14 1.709 2.720 1.422 - 1TET C13 15 1.788 2.648 1.059 - 1TET C14 16 1.860 2.530 1.061 - 1TET C15 17 1.912 2.472 0.939 - 1TET C16 18 1.903 2.539 0.819 - 1TET C17 19 1.842 2.669 0.820 - 1TET C18 20 1.778 2.720 0.937 - 1TET C19 21 1.824 2.749 0.696 - 1TET N1 22 1.687 2.732 0.649 - 1TET C20 23 1.918 2.720 0.584 - 1TET C21 24 1.983 2.613 1.455 - 1TET C22 25 2.119 2.594 1.476 - 1TET H1 26 2.231 2.774 1.213 - 1TET H2 27 1.999 2.788 1.164 - 1TET H3 28 1.533 2.703 1.081 - 1TET H4 29 1.277 2.832 1.448 - 1TET H5 30 1.234 2.923 1.295 - 1TET H6 31 1.389 2.948 1.379 - 1TET H7 32 1.522 2.792 1.503 - 1TET H8 33 1.761 2.730 1.517 - 1TET H9 34 1.858 2.480 1.158 - 1TET H10 35 1.964 2.377 0.942 - 1TET H11 36 1.942 2.491 0.729 - 1TET H12 37 1.716 2.809 0.930 - 1TET H13 38 1.842 2.852 0.729 - 1TET H14 39 1.648 2.640 0.671 - 1TET H15 40 1.918 2.614 0.559 - 1TET H16 41 2.017 2.742 0.627 - 1TET H17 42 1.900 2.778 0.494 - 1TET H18 43 1.913 2.552 1.511 - 1TET H19 44 2.150 2.536 1.563 - 2TET C23 45 1.616 2.811 0.561 - 2TET O3 46 1.660 2.922 0.541 - 2TET C24 47 1.496 2.771 0.471 - 2TET C25 48 1.450 2.858 0.369 - 2TET C26 49 1.343 2.819 0.290 - 2TET C27 50 1.273 2.704 0.313 - 2TET C28 51 1.161 2.665 0.236 - 2TET C29 52 1.162 2.662 0.093 - 2TET C30 53 1.041 2.635 0.023 - 2TET C31 54 0.915 2.599 0.095 - 2TET O4 55 0.805 2.554 0.024 - 2TET C32 56 0.821 2.515 -0.117 - 2TET C33 57 0.921 2.596 0.231 - 2TET C34 58 1.038 2.635 0.302 - 2TET C35 59 1.285 2.681 0.012 - 2TET C36 60 1.390 2.594 0.015 - 2TET C37 61 1.510 2.621 -0.043 - 2TET C38 62 1.530 2.740 -0.112 - 2TET C39 63 1.416 2.830 -0.122 - 2TET C40 64 1.293 2.799 -0.064 - 2TET C41 65 1.434 2.960 -0.192 - 2TET N2 66 1.409 2.937 -0.334 - 2TET C42 67 1.561 3.038 -0.175 - 2TET C43 68 1.315 2.616 0.418 - 2TET C44 69 1.429 2.648 0.491 - 2TET H20 70 1.491 2.956 0.347 - 2TET H21 71 1.307 2.890 0.217 - 2TET H22 72 1.044 2.644 -0.085 - 2TET H23 73 0.745 2.442 -0.143 - 2TET H24 74 0.914 2.461 -0.139 - 2TET H25 75 0.807 2.604 -0.180 - 2TET H26 76 0.826 2.577 0.280 - 2TET H27 77 1.029 2.634 0.410 - 2TET H28 78 1.379 2.501 0.072 - 2TET H29 79 1.590 2.549 -0.028 - 2TET H30 80 1.626 2.761 -0.159 - 2TET H31 81 1.218 2.878 -0.065 - 2TET H32 82 1.348 3.018 -0.162 - 2TET H33 83 1.483 2.903 -0.394 - 2TET H34 84 1.592 3.035 -0.070 - 2TET H35 85 1.540 3.143 -0.196 - 2TET H36 86 1.644 3.001 -0.236 - 2TET H37 87 1.261 2.523 0.424 - 2TET H38 88 1.471 2.588 0.570 - 3TET C45 89 1.295 2.972 -0.402 - 3TET O5 90 1.203 3.026 -0.345 - 3TET C46 91 1.275 2.950 -0.546 - 3TET C47 92 1.339 2.849 -0.617 - 3TET C48 93 1.316 2.827 -0.753 - 3TET C49 94 1.239 2.922 -0.827 - 3TET C50 95 1.202 2.896 -0.968 - 3TET C51 96 1.294 2.852 -1.066 - 3TET C52 97 1.252 2.811 -1.196 - 3TET C53 98 1.116 2.813 -1.230 - 3TET O6 99 1.085 2.774 -1.352 - 3TET C54 100 0.962 2.699 -1.362 - 3TET C55 101 1.027 2.863 -1.133 - 3TET C56 102 1.069 2.901 -1.006 - 3TET C57 103 1.444 2.865 -1.041 - 3TET C58 104 1.520 2.758 -1.089 - 3TET C59 105 1.659 2.757 -1.066 - 3TET C60 106 1.717 2.864 -0.995 - 3TET C61 107 1.634 2.969 -0.945 - 3TET C62 108 1.501 2.972 -0.980 - 3TET C63 109 1.705 3.084 -0.865 - 3TET N3 110 1.603 3.175 -0.803 - 3TET C64 111 1.770 3.168 -0.972 - 3TET C65 112 1.174 3.027 -0.756 - 3TET C66 113 1.188 3.035 -0.615 - 3TET H39 114 1.409 2.781 -0.570 - 3TET H40 115 1.351 2.741 -0.809 - 3TET H41 116 1.323 2.776 -1.269 - 3TET H42 117 0.952 2.668 -1.467 - 3TET H43 118 0.870 2.753 -1.343 - 3TET H44 119 0.961 2.615 -1.292 - 3TET H45 120 0.921 2.867 -1.153 - 3TET H46 121 0.988 2.931 -0.942 - 3TET H47 122 1.477 2.670 -1.136 - 3TET H48 123 1.724 2.677 -1.099 - 3TET H49 124 1.824 2.868 -0.976 - 3TET H50 125 1.441 3.057 -0.952 - 3TET H51 126 1.785 3.051 -0.800 - 3TET H52 127 1.590 3.265 -0.847 - 3TET H53 128 1.690 3.223 -1.023 - 3TET H54 129 1.824 3.112 -1.047 - 3TET H55 130 1.838 3.246 -0.934 - 3TET H56 131 1.113 3.097 -0.811 - 3TET H57 132 1.128 3.109 -0.563 - 4TET C67 133 1.556 3.148 -0.678 - 4TET O7 134 1.586 3.036 -0.629 - 4TET C68 135 1.455 3.233 -0.622 - 4TET C69 136 1.441 3.255 -0.483 - 4TET C70 137 1.339 3.340 -0.426 - 4TET C71 138 1.244 3.396 -0.512 - 4TET C72 139 1.137 3.469 -0.457 - 4TET C73 140 1.104 3.601 -0.498 - 4TET C74 141 0.991 3.660 -0.438 - 4TET C75 142 0.914 3.597 -0.343 - 4TET O8 143 0.802 3.656 -0.289 - 4TET C76 144 0.764 3.785 -0.339 - 4TET C77 145 0.954 3.475 -0.300 - 4TET C78 146 1.063 3.410 -0.356 - 4TET C79 147 1.175 3.689 -0.600 - 4TET C80 148 1.108 3.767 -0.701 - 4TET C81 149 1.189 3.830 -0.796 - 4TET C82 150 1.329 3.830 -0.792 - 4TET C83 151 1.393 3.757 -0.687 - 4TET C84 152 1.313 3.684 -0.593 - 4TET C85 153 1.544 3.742 -0.688 - 4TET N4 154 1.579 3.606 -0.740 - 4TET C86 155 1.598 3.765 -0.545 - 4TET C87 156 1.258 3.383 -0.654 - 4TET C88 157 1.366 3.308 -0.705 - 4TET H58 158 1.499 3.189 -0.419 - 4TET H59 159 1.338 3.349 -0.317 - 4TET H60 160 0.964 3.757 -0.481 - 4TET H61 161 0.839 3.860 -0.319 - 4TET H62 162 0.677 3.826 -0.286 - 4TET H63 163 0.730 3.781 -0.443 - 4TET H64 164 0.896 3.440 -0.215 - 4TET H65 165 1.085 3.307 -0.328 - 4TET H66 166 0.999 3.769 -0.696 - 4TET H67 167 1.139 3.891 -0.872 - 4TET H68 168 1.385 3.894 -0.858 - 4TET H69 169 1.361 3.622 -0.517 - 4TET H70 170 1.589 3.816 -0.755 - 4TET H71 171 1.534 3.525 -0.699 - 4TET H72 172 1.581 3.682 -0.476 - 4TET H73 173 1.561 3.857 -0.500 - 4TET H74 174 1.707 3.766 -0.556 - 4TET H75 175 1.188 3.429 -0.723 - 4TET H76 176 1.372 3.294 -0.813 - 5CAP C89 177 2.592 2.650 1.349 - 5CAP O9 178 2.451 2.663 1.325 - 5CAP H77 179 2.619 2.735 1.413 - 5CAP H78 180 2.651 2.657 1.258 - 5CAP H79 181 2.619 2.558 1.401 - 6CAP C90 182 1.499 3.563 -1.154 - 6CAP C91 183 1.627 3.644 -1.107 - 6CAP C92 184 1.623 3.785 -1.177 - 6CAP C93 185 1.754 3.571 -1.142 - 6CAP O10 186 1.617 3.678 -0.965 - 6CAP C94 187 1.611 3.579 -0.876 - 6CAP O11 188 1.618 3.458 -0.901 - 6CAP H80 189 1.505 3.559 -1.263 - 6CAP H81 190 1.405 3.611 -1.124 - 6CAP H82 191 1.501 3.461 -1.116 - 6CAP H83 192 1.629 3.770 -1.285 - 6CAP H84 193 1.707 3.851 -1.152 - 6CAP H85 194 1.534 3.842 -1.150 - 6CAP H86 195 1.769 3.568 -1.250 - 6CAP H87 196 1.838 3.625 -1.099 - 6CAP H88 197 1.753 3.467 -1.108 - 4.34683 4.34683 4.34683 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70000.0 - 197 - 1TET C1 1 1.181 2.779 0.946 - 1TET O1 2 1.136 2.887 0.995 - 1TET C2 3 1.085 2.692 0.875 - 1TET C3 4 0.958 2.739 0.847 - 1TET C4 5 0.866 2.664 0.767 - 1TET C5 6 0.895 2.534 0.722 - 1TET C6 7 0.794 2.447 0.650 - 1TET C7 8 0.812 2.369 0.536 - 1TET C8 9 0.719 2.274 0.493 - 1TET C9 10 0.596 2.258 0.558 - 1TET O2 11 0.506 2.174 0.497 - 1TET C10 12 0.428 2.097 0.593 - 1TET C11 13 0.568 2.340 0.672 - 1TET C12 14 0.671 2.433 0.713 - 1TET C13 15 0.938 2.375 0.463 - 1TET C14 16 1.008 2.253 0.435 - 1TET C15 17 1.138 2.261 0.376 - 1TET C16 18 1.194 2.384 0.348 - 1TET C17 19 1.117 2.504 0.369 - 1TET C18 20 0.991 2.495 0.430 - 1TET C19 21 1.169 2.638 0.336 - 1TET N1 22 1.245 2.640 0.210 - 1TET C20 23 1.261 2.669 0.457 - 1TET C21 24 1.020 2.493 0.758 - 1TET C22 25 1.119 2.567 0.828 - 1TET H1 26 0.930 2.840 0.876 - 1TET H2 27 0.774 2.713 0.735 - 1TET H3 28 0.750 2.224 0.401 - 1TET H4 29 0.378 2.016 0.541 - 1TET H5 30 0.359 2.164 0.644 - 1TET H6 31 0.483 2.057 0.680 - 1TET H7 32 0.474 2.324 0.722 - 1TET H8 33 0.655 2.491 0.803 - 1TET H9 34 0.966 2.155 0.454 - 1TET H10 35 1.178 2.167 0.341 - 1TET H11 36 1.289 2.383 0.297 - 1TET H12 37 0.939 2.588 0.449 - 1TET H13 38 1.093 2.715 0.326 - 1TET H14 39 1.297 2.557 0.188 - 1TET H15 40 1.319 2.761 0.444 - 1TET H16 41 1.323 2.580 0.470 - 1TET H17 42 1.198 2.675 0.546 - 1TET H18 43 1.043 2.391 0.728 - 1TET H19 44 1.220 2.530 0.842 - 2TET C23 45 1.254 2.751 0.120 - 2TET O3 46 1.214 2.866 0.155 - 2TET C24 47 1.323 2.744 -0.010 - 2TET C25 48 1.410 2.845 -0.055 - 2TET C26 49 1.475 2.841 -0.174 - 2TET C27 50 1.456 2.731 -0.259 - 2TET C28 51 1.525 2.719 -0.385 - 2TET C29 52 1.588 2.600 -0.426 - 2TET C30 53 1.652 2.605 -0.549 - 2TET C31 54 1.645 2.713 -0.641 - 2TET O4 55 1.702 2.712 -0.764 - 2TET C32 56 1.657 2.611 -0.853 - 2TET C33 57 1.577 2.825 -0.598 - 2TET C34 58 1.523 2.832 -0.474 - 2TET C35 59 1.614 2.477 -0.344 - 2TET C36 60 1.574 2.358 -0.396 - 2TET C37 61 1.598 2.234 -0.332 - 2TET C38 62 1.634 2.239 -0.200 - 2TET C39 63 1.671 2.363 -0.143 - 2TET C40 64 1.667 2.475 -0.218 - 2TET C41 65 1.723 2.356 0.001 - 2TET N2 66 1.733 2.495 0.054 - 2TET C42 67 1.862 2.288 -0.009 - 2TET C43 68 1.378 2.623 -0.205 - 2TET C44 69 1.318 2.630 -0.083 - 2TET H20 70 1.429 2.931 0.007 - 2TET H21 71 1.540 2.925 -0.197 - 2TET H22 72 1.699 2.512 -0.577 - 2TET H23 73 1.675 2.648 -0.955 - 2TET H24 74 1.548 2.606 -0.846 - 2TET H25 75 1.707 2.514 -0.844 - 2TET H26 76 1.564 2.911 -0.661 - 2TET H27 77 1.467 2.920 -0.444 - 2TET H28 78 1.528 2.345 -0.493 - 2TET H29 79 1.561 2.141 -0.373 - 2TET H30 80 1.644 2.146 -0.143 - 2TET H31 81 1.704 2.573 -0.189 - 2TET H32 82 1.658 2.294 0.063 - 2TET H33 83 1.827 2.533 0.055 - 2TET H34 84 1.931 2.345 -0.071 - 2TET H35 85 1.863 2.186 -0.050 - 2TET H36 86 1.913 2.284 0.089 - 2TET H37 87 1.368 2.536 -0.270 - 2TET H38 88 1.281 2.534 -0.047 - 3TET C45 89 1.628 2.571 0.106 - 3TET O5 90 1.518 2.516 0.125 - 3TET C46 91 1.655 2.714 0.139 - 3TET C47 92 1.760 2.783 0.076 - 3TET C48 93 1.787 2.914 0.108 - 3TET C49 94 1.720 2.981 0.207 - 3TET C50 95 1.740 3.125 0.256 - 3TET C51 96 1.759 3.236 0.168 - 3TET C52 97 1.782 3.364 0.222 - 3TET C53 98 1.777 3.382 0.366 - 3TET O6 99 1.799 3.516 0.404 - 3TET C54 100 1.808 3.543 0.542 - 3TET C55 101 1.750 3.273 0.448 - 3TET C56 102 1.736 3.149 0.398 - 3TET C57 103 1.734 3.225 0.023 - 3TET C58 104 1.612 3.174 -0.019 - 3TET C59 105 1.574 3.177 -0.148 - 3TET C60 106 1.656 3.223 -0.244 - 3TET C61 107 1.783 3.268 -0.213 - 3TET C62 108 1.822 3.267 -0.078 - 3TET C63 109 1.886 3.312 -0.312 - 3TET N3 110 1.842 3.435 -0.374 - 3TET C64 111 1.903 3.224 -0.427 - 3TET C65 112 1.619 2.908 0.277 - 3TET C66 113 1.587 2.776 0.241 - 3TET H39 114 1.821 2.736 -0.001 - 3TET H40 115 1.859 2.965 0.045 - 3TET H41 116 1.798 3.444 0.152 - 3TET H42 117 1.811 3.650 0.561 - 3TET H43 118 1.897 3.497 0.585 - 3TET H44 119 1.723 3.506 0.601 - 3TET H45 120 1.740 3.289 0.555 - 3TET H46 121 1.718 3.069 0.470 - 3TET H47 122 1.545 3.137 0.058 - 3TET H48 123 1.471 3.153 -0.172 - 3TET H49 124 1.624 3.223 -0.348 - 3TET H50 125 1.920 3.308 -0.053 - 3TET H51 126 1.979 3.318 -0.255 - 3TET H52 127 1.757 3.434 -0.432 - 3TET H53 128 1.954 3.130 -0.403 - 3TET H54 129 1.961 3.266 -0.511 - 3TET H55 130 1.811 3.188 -0.472 - 3TET H56 131 1.560 2.951 0.356 - 3TET H57 132 1.505 2.722 0.286 - 4TET C67 133 1.918 3.547 -0.385 - 4TET O7 134 2.016 3.562 -0.319 - 4TET C68 135 1.876 3.653 -0.482 - 4TET C69 136 1.970 3.710 -0.578 - 4TET C70 137 1.935 3.812 -0.665 - 4TET C71 138 1.803 3.866 -0.664 - 4TET C72 139 1.777 3.980 -0.748 - 4TET C73 140 1.672 3.990 -0.844 - 4TET C74 141 1.658 4.107 -0.922 - 4TET C75 142 1.733 4.223 -0.892 - 4TET O8 143 1.729 4.338 -0.968 - 4TET C76 144 1.621 4.349 -1.066 - 4TET C77 145 1.838 4.217 -0.799 - 4TET C78 146 1.859 4.092 -0.733 - 4TET C79 147 1.577 3.878 -0.867 - 4TET C80 148 1.440 3.905 -0.891 - 4TET C81 149 1.347 3.806 -0.902 - 4TET C82 150 1.382 3.669 -0.898 - 4TET C83 151 1.515 3.637 -0.889 - 4TET C84 152 1.616 3.742 -0.879 - 4TET C85 153 1.550 3.492 -0.903 - 4TET N4 154 1.610 3.450 -0.776 - 4TET C86 155 1.664 3.457 -1.006 - 4TET C87 156 1.710 3.807 -0.577 - 4TET C88 157 1.742 3.699 -0.488 - 4TET H58 158 2.074 3.682 -0.589 - 4TET H59 159 2.014 3.847 -0.729 - 4TET H60 160 1.584 4.104 -1.001 - 4TET H61 161 1.630 4.282 -1.153 - 4TET H62 162 1.629 4.450 -1.108 - 4TET H63 163 1.528 4.333 -1.013 - 4TET H64 164 1.904 4.302 -0.784 - 4TET H65 165 1.944 4.089 -0.666 - 4TET H66 166 1.409 4.009 -0.900 - 4TET H67 167 1.245 3.838 -0.919 - 4TET H68 168 1.311 3.587 -0.891 - 4TET H69 169 1.723 3.729 -0.870 - 4TET H70 170 1.466 3.428 -0.931 - 4TET H71 171 1.702 3.489 -0.757 - 4TET H72 172 1.751 3.518 -0.982 - 4TET H73 173 1.623 3.481 -1.105 - 4TET H74 174 1.692 3.351 -1.003 - 4TET H75 175 1.609 3.842 -0.579 - 4TET H76 176 1.663 3.656 -0.428 - 5CAP C89 177 1.405 2.828 1.002 - 5CAP O9 178 1.306 2.743 0.938 - 5CAP H77 179 1.499 2.772 1.002 - 5CAP H78 180 1.373 2.859 1.102 - 5CAP H79 181 1.407 2.919 0.943 - 6CAP C90 182 1.327 3.371 -0.470 - 6CAP C91 183 1.341 3.280 -0.596 - 6CAP C92 184 1.205 3.263 -0.653 - 6CAP C93 185 1.397 3.145 -0.553 - 6CAP O10 186 1.421 3.335 -0.697 - 6CAP C94 187 1.550 3.384 -0.676 - 6CAP O11 188 1.626 3.358 -0.578 - 6CAP H80 189 1.274 3.461 -0.499 - 6CAP H81 190 1.424 3.399 -0.428 - 6CAP H82 191 1.277 3.314 -0.391 - 6CAP H83 192 1.161 3.357 -0.686 - 6CAP H84 193 1.137 3.222 -0.578 - 6CAP H85 194 1.213 3.198 -0.742 - 6CAP H86 195 1.341 3.116 -0.463 - 6CAP H87 196 1.372 3.070 -0.628 - 6CAP H88 197 1.504 3.153 -0.533 - 4.33099 4.33099 4.33099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74000.0 - 197 - 1TET C1 1 0.945 3.427 0.125 - 1TET O1 2 0.927 3.493 0.020 - 1TET C2 3 0.938 3.280 0.117 - 1TET C3 4 0.997 3.203 0.215 - 1TET C4 5 0.994 3.061 0.206 - 1TET C5 6 0.928 3.000 0.098 - 1TET C6 7 0.923 2.850 0.090 - 1TET C7 8 1.036 2.765 0.089 - 1TET C8 9 1.008 2.624 0.090 - 1TET C9 10 0.878 2.570 0.105 - 1TET O2 11 0.873 2.436 0.140 - 1TET C10 12 0.744 2.390 0.181 - 1TET C11 13 0.770 2.658 0.099 - 1TET C12 14 0.789 2.800 0.091 - 1TET C13 15 1.178 2.813 0.094 - 1TET C14 16 1.272 2.743 0.176 - 1TET C15 17 1.392 2.800 0.203 - 1TET C16 18 1.429 2.916 0.137 - 1TET C17 19 1.349 2.978 0.042 - 1TET C18 20 1.220 2.923 0.021 - 1TET C19 21 1.386 3.107 -0.031 - 1TET N1 22 1.521 3.091 -0.088 - 1TET C20 23 1.397 3.222 0.064 - 1TET C21 24 0.868 3.084 0.002 - 1TET C22 25 0.874 3.227 0.005 - 1TET H1 26 1.044 3.254 0.298 - 1TET H2 27 1.043 3.002 0.283 - 1TET H3 28 1.091 2.554 0.089 - 1TET H4 29 0.707 2.454 0.262 - 1TET H5 30 0.749 2.291 0.227 - 1TET H6 31 0.668 2.394 0.103 - 1TET H7 32 0.669 2.617 0.099 - 1TET H8 33 0.711 2.874 0.093 - 1TET H9 34 1.241 2.655 0.231 - 1TET H10 35 1.468 2.756 0.267 - 1TET H11 36 1.528 2.957 0.155 - 1TET H12 37 1.155 2.975 -0.049 - 1TET H13 38 1.320 3.128 -0.116 - 1TET H14 39 1.596 3.106 -0.021 - 1TET H15 40 1.304 3.233 0.121 - 1TET H16 41 1.422 3.317 0.017 - 1TET H17 42 1.471 3.205 0.142 - 1TET H18 43 0.817 3.037 -0.081 - 1TET H19 44 0.824 3.292 -0.065 - 2TET C23 45 1.554 3.016 -0.199 - 2TET O3 46 1.465 3.000 -0.281 - 2TET C24 47 1.688 2.961 -0.222 - 2TET C25 48 1.804 3.035 -0.183 - 2TET C26 49 1.929 2.985 -0.210 - 2TET C27 50 1.940 2.858 -0.272 - 2TET C28 51 2.081 2.798 -0.290 - 2TET C29 52 2.114 2.659 -0.263 - 2TET C30 53 2.247 2.615 -0.286 - 2TET C31 54 2.342 2.697 -0.344 - 2TET O4 55 2.470 2.650 -0.353 - 2TET C32 56 2.578 2.743 -0.364 - 2TET C33 57 2.302 2.829 -0.376 - 2TET C34 58 2.178 2.880 -0.345 - 2TET C35 59 2.020 2.562 -0.193 - 2TET C36 60 2.006 2.431 -0.246 - 2TET C37 61 1.924 2.336 -0.180 - 2TET C38 62 1.858 2.376 -0.058 - 2TET C39 63 1.864 2.505 -0.013 - 2TET C40 64 1.941 2.597 -0.083 - 2TET C41 65 1.769 2.556 0.096 - 2TET N2 66 1.638 2.587 0.030 - 2TET C42 67 1.809 2.675 0.179 - 2TET C43 68 1.826 2.784 -0.312 - 2TET C44 69 1.704 2.837 -0.280 - 2TET H20 70 1.787 3.124 -0.124 - 2TET H21 71 2.019 3.039 -0.180 - 2TET H22 72 2.274 2.511 -0.271 - 2TET H23 73 2.596 2.801 -0.272 - 2TET H24 74 2.562 2.814 -0.446 - 2TET H25 75 2.664 2.679 -0.384 - 2TET H26 76 2.371 2.896 -0.426 - 2TET H27 77 2.147 2.980 -0.372 - 2TET H28 78 2.060 2.402 -0.335 - 2TET H29 79 1.904 2.236 -0.219 - 2TET H30 80 1.782 2.307 -0.024 - 2TET H31 81 1.950 2.699 -0.048 - 2TET H32 82 1.759 2.475 0.170 - 2TET H33 83 1.639 2.655 -0.047 - 2TET H34 84 1.807 2.770 0.123 - 2TET H35 85 1.908 2.653 0.218 - 2TET H36 86 1.744 2.691 0.266 - 2TET H37 87 1.841 2.687 -0.358 - 2TET H38 88 1.619 2.775 -0.309 - 3TET C45 89 1.531 2.505 0.025 - 3TET O5 90 1.532 2.399 0.092 - 3TET C46 91 1.425 2.533 -0.075 - 3TET C47 92 1.329 2.433 -0.117 - 3TET C48 93 1.222 2.466 -0.206 - 3TET C49 94 1.213 2.598 -0.256 - 3TET C50 95 1.096 2.632 -0.344 - 3TET C51 96 1.110 2.678 -0.481 - 3TET C52 97 0.996 2.694 -0.560 - 3TET C53 98 0.866 2.679 -0.510 - 3TET O6 99 0.767 2.707 -0.596 - 3TET C54 100 0.637 2.727 -0.542 - 3TET C55 101 0.850 2.633 -0.376 - 3TET C56 102 0.962 2.603 -0.298 - 3TET C57 103 1.247 2.708 -0.535 - 3TET C58 104 1.351 2.614 -0.524 - 3TET C59 105 1.478 2.650 -0.566 - 3TET C60 106 1.506 2.779 -0.611 - 3TET C61 107 1.401 2.878 -0.613 - 3TET C62 108 1.269 2.833 -0.585 - 3TET C63 109 1.423 3.022 -0.660 - 3TET N3 110 1.403 3.111 -0.549 - 3TET C64 111 1.332 3.060 -0.774 - 3TET C65 112 1.308 2.694 -0.222 - 3TET C66 113 1.411 2.658 -0.131 - 3TET H39 114 1.329 2.342 -0.060 - 3TET H40 115 1.143 2.405 -0.247 - 3TET H41 116 1.007 2.715 -0.666 - 3TET H42 117 0.572 2.775 -0.617 - 3TET H43 118 0.642 2.794 -0.456 - 3TET H44 119 0.593 2.635 -0.503 - 3TET H45 120 0.753 2.613 -0.331 - 3TET H46 121 0.944 2.567 -0.197 - 3TET H47 122 1.328 2.515 -0.488 - 3TET H48 123 1.557 2.577 -0.568 - 3TET H49 124 1.605 2.805 -0.646 - 3TET H50 125 1.191 2.907 -0.591 - 3TET H51 126 1.526 3.023 -0.697 - 3TET H52 127 1.373 3.072 -0.459 - 3TET H53 128 1.227 3.064 -0.748 - 3TET H54 129 1.331 2.979 -0.848 - 3TET H55 130 1.357 3.155 -0.821 - 3TET H56 131 1.296 2.794 -0.262 - 3TET H57 132 1.480 2.739 -0.109 - 4TET C67 133 1.459 3.240 -0.553 - 4TET O7 134 1.516 3.279 -0.652 - 4TET C68 135 1.438 3.345 -0.443 - 4TET C69 136 1.506 3.473 -0.460 - 4TET C70 137 1.476 3.583 -0.375 - 4TET C71 138 1.400 3.557 -0.265 - 4TET C72 139 1.371 3.672 -0.173 - 4TET C73 140 1.475 3.754 -0.121 - 4TET C74 141 1.436 3.870 -0.058 - 4TET C75 142 1.307 3.905 -0.027 - 4TET O8 143 1.299 4.026 0.038 - 4TET C76 144 1.183 4.048 0.120 - 4TET C77 145 1.200 3.812 -0.071 - 4TET C78 146 1.237 3.696 -0.139 - 4TET C79 147 1.627 3.719 -0.128 - 4TET C80 148 1.718 3.819 -0.147 - 4TET C81 149 1.857 3.791 -0.159 - 4TET C82 150 1.895 3.660 -0.144 - 4TET C83 151 1.807 3.550 -0.123 - 4TET C84 152 1.674 3.583 -0.113 - 4TET C85 153 1.844 3.400 -0.115 - 4TET N4 154 1.885 3.369 0.020 - 4TET C86 155 1.972 3.371 -0.199 - 4TET C87 156 1.339 3.429 -0.238 - 4TET C88 157 1.358 3.325 -0.331 - 4TET H58 158 1.566 3.494 -0.549 - 4TET H59 159 1.519 3.679 -0.404 - 4TET H60 160 1.509 3.944 -0.026 - 4TET H61 161 1.187 3.993 0.214 - 4TET H62 162 1.093 4.023 0.065 - 4TET H63 163 1.182 4.153 0.150 - 4TET H64 164 1.096 3.832 -0.043 - 4TET H65 165 1.164 3.627 -0.179 - 4TET H66 166 1.680 3.919 -0.158 - 4TET H67 167 1.929 3.871 -0.175 - 4TET H68 168 2.000 3.632 -0.154 - 4TET H69 169 1.588 3.520 -0.089 - 4TET H70 170 1.761 3.338 -0.148 - 4TET H71 171 1.954 3.432 0.060 - 4TET H72 172 2.062 3.414 -0.153 - 4TET H73 173 1.958 3.411 -0.299 - 4TET H74 174 1.995 3.263 -0.199 - 4TET H75 175 1.279 3.416 -0.148 - 4TET H76 176 1.311 3.232 -0.303 - 5CAP C89 177 0.942 3.615 0.253 - 5CAP O9 178 0.949 3.475 0.244 - 5CAP H77 179 0.937 3.648 0.357 - 5CAP H78 180 0.861 3.663 0.196 - 5CAP H79 181 1.035 3.648 0.206 - 6CAP C90 182 1.931 3.213 0.462 - 6CAP C91 183 1.857 3.180 0.340 - 6CAP C92 184 1.704 3.193 0.381 - 6CAP C93 185 1.892 3.037 0.298 - 6CAP O10 186 1.887 3.281 0.236 - 6CAP C94 187 1.826 3.293 0.115 - 6CAP O11 188 1.730 3.230 0.080 - 6CAP H80 189 2.036 3.235 0.439 - 6CAP H81 190 1.926 3.134 0.537 - 6CAP H82 191 1.892 3.304 0.509 - 6CAP H83 192 1.688 3.292 0.423 - 6CAP H84 193 1.687 3.116 0.456 - 6CAP H85 194 1.635 3.189 0.296 - 6CAP H86 195 1.830 3.013 0.211 - 6CAP H87 196 1.995 3.019 0.265 - 6CAP H88 197 1.856 2.964 0.371 - 4.36756 4.36756 4.36756 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78000.0 - 197 - 1TET C1 1 1.534 2.513 0.699 - 1TET O1 2 1.617 2.606 0.705 - 1TET C2 3 1.393 2.564 0.685 - 1TET C3 4 1.357 2.693 0.723 - 1TET C4 5 1.224 2.739 0.723 - 1TET C5 6 1.117 2.657 0.674 - 1TET C6 7 0.974 2.698 0.683 - 1TET C7 8 0.889 2.693 0.571 - 1TET C8 9 0.752 2.735 0.591 - 1TET C9 10 0.700 2.767 0.717 - 1TET O2 11 0.564 2.805 0.722 - 1TET C10 12 0.490 2.780 0.840 - 1TET C11 13 0.790 2.769 0.826 - 1TET C12 14 0.923 2.739 0.806 - 1TET C13 15 0.927 2.645 0.435 - 1TET C14 16 0.854 2.548 0.367 - 1TET C15 17 0.894 2.494 0.244 - 1TET C16 18 1.016 2.535 0.192 - 1TET C17 19 1.104 2.625 0.262 - 1TET C18 20 1.053 2.684 0.379 - 1TET C19 21 1.244 2.662 0.209 - 1TET N1 22 1.228 2.740 0.086 - 1TET C20 23 1.329 2.538 0.194 - 1TET C21 24 1.152 2.529 0.640 - 1TET C22 25 1.287 2.479 0.650 - 1TET H1 26 1.439 2.758 0.753 - 1TET H2 27 1.207 2.839 0.763 - 1TET H3 28 0.678 2.730 0.512 - 1TET H4 29 0.540 2.720 0.917 - 1TET H5 30 0.407 2.720 0.804 - 1TET H6 31 0.457 2.879 0.876 - 1TET H7 32 0.755 2.805 0.923 - 1TET H8 33 0.994 2.739 0.888 - 1TET H9 34 0.761 2.519 0.412 - 1TET H10 35 0.829 2.428 0.188 - 1TET H11 36 1.045 2.492 0.096 - 1TET H12 37 1.119 2.747 0.438 - 1TET H13 38 1.301 2.725 0.277 - 1TET H14 39 1.143 2.713 0.037 - 1TET H15 40 1.282 2.463 0.129 - 1TET H16 41 1.345 2.492 0.291 - 1TET H17 42 1.426 2.557 0.145 - 1TET H18 43 1.075 2.455 0.621 - 1TET H19 44 1.295 2.374 0.624 - 2TET C23 45 1.324 2.818 0.024 - 2TET O3 46 1.436 2.832 0.074 - 2TET C24 47 1.288 2.892 -0.100 - 2TET C25 48 1.388 2.913 -0.196 - 2TET C26 49 1.369 2.980 -0.312 - 2TET C27 50 1.251 3.042 -0.336 - 2TET C28 51 1.235 3.124 -0.459 - 2TET C29 52 1.129 3.113 -0.548 - 2TET C30 53 1.133 3.191 -0.664 - 2TET C31 54 1.233 3.280 -0.700 - 2TET O4 55 1.209 3.357 -0.813 - 2TET C32 56 1.328 3.394 -0.882 - 2TET C33 57 1.341 3.297 -0.613 - 2TET C34 58 1.339 3.216 -0.494 - 2TET C35 59 1.019 3.016 -0.527 - 2TET C36 60 0.888 3.058 -0.523 - 2TET C37 61 0.784 2.965 -0.506 - 2TET C38 62 0.814 2.831 -0.481 - 2TET C39 63 0.945 2.785 -0.475 - 2TET C40 64 1.052 2.878 -0.501 - 2TET C41 65 0.978 2.640 -0.440 - 2TET N2 66 1.119 2.621 -0.400 - 2TET C42 67 0.950 2.547 -0.552 - 2TET C43 68 1.150 3.035 -0.247 - 2TET C44 69 1.172 2.967 -0.123 - 2TET H20 70 1.481 2.861 -0.180 - 2TET H21 71 1.443 2.988 -0.390 - 2TET H22 72 1.058 3.178 -0.741 - 2TET H23 73 1.416 3.330 -0.863 - 2TET H24 74 1.342 3.499 -0.858 - 2TET H25 75 1.309 3.390 -0.990 - 2TET H26 76 1.421 3.370 -0.625 - 2TET H27 77 1.431 3.223 -0.437 - 2TET H28 78 0.864 3.162 -0.543 - 2TET H29 79 0.680 2.996 -0.501 - 2TET H30 80 0.728 2.768 -0.461 - 2TET H31 81 1.156 2.848 -0.515 - 2TET H32 82 0.916 2.609 -0.357 - 2TET H33 83 1.188 2.604 -0.472 - 2TET H34 84 0.917 2.608 -0.636 - 2TET H35 85 0.889 2.461 -0.523 - 2TET H36 86 1.043 2.505 -0.590 - 2TET H37 87 1.052 3.075 -0.272 - 2TET H38 88 1.100 2.954 -0.042 - 3TET C45 89 1.170 2.628 -0.273 - 3TET O5 90 1.098 2.647 -0.178 - 3TET C46 91 1.310 2.586 -0.255 - 3TET C47 92 1.405 2.633 -0.346 - 3TET C48 93 1.543 2.594 -0.337 - 3TET C49 94 1.585 2.508 -0.233 - 3TET C50 95 1.725 2.466 -0.219 - 3TET C51 96 1.833 2.559 -0.233 - 3TET C52 97 1.967 2.516 -0.237 - 3TET C53 98 2.000 2.380 -0.238 - 3TET O6 99 2.127 2.328 -0.274 - 3TET C54 100 2.241 2.412 -0.267 - 3TET C55 101 1.890 2.287 -0.219 - 3TET C56 102 1.757 2.330 -0.213 - 3TET C57 103 1.800 2.701 -0.228 - 3TET C58 104 1.742 2.758 -0.115 - 3TET C59 105 1.731 2.900 -0.112 - 3TET C60 106 1.773 2.984 -0.216 - 3TET C61 107 1.829 2.925 -0.331 - 3TET C62 108 1.835 2.783 -0.336 - 3TET C63 109 1.874 3.007 -0.449 - 3TET N3 110 1.885 3.144 -0.424 - 3TET C64 111 1.774 2.994 -0.562 - 3TET C65 112 1.486 2.464 -0.139 - 3TET C66 113 1.351 2.499 -0.156 - 3TET H39 114 1.374 2.703 -0.422 - 3TET H40 115 1.619 2.622 -0.410 - 3TET H41 116 2.040 2.596 -0.250 - 3TET H42 117 2.266 2.477 -0.351 - 3TET H43 118 2.328 2.347 -0.252 - 3TET H44 119 2.245 2.471 -0.175 - 3TET H45 120 1.903 2.180 -0.234 - 3TET H46 121 1.669 2.267 -0.219 - 3TET H47 122 1.707 2.708 -0.025 - 3TET H48 123 1.689 2.941 -0.021 - 3TET H49 124 1.764 3.090 -0.201 - 3TET H50 125 1.876 2.737 -0.425 - 3TET H51 126 1.969 2.966 -0.487 - 3TET H52 127 1.809 3.191 -0.374 - 3TET H53 128 1.677 3.033 -0.531 - 3TET H54 129 1.766 2.887 -0.586 - 3TET H55 130 1.813 3.041 -0.653 - 3TET H56 131 1.514 2.405 -0.053 - 3TET H57 132 1.286 2.457 -0.081 - 4TET C67 133 1.978 3.228 -0.482 - 4TET O7 134 2.074 3.183 -0.544 - 4TET C68 135 1.984 3.376 -0.454 - 4TET C69 136 2.040 3.462 -0.554 - 4TET C70 137 2.052 3.598 -0.528 - 4TET C71 138 2.035 3.651 -0.404 - 4TET C72 139 2.058 3.793 -0.383 - 4TET C73 140 1.964 3.881 -0.325 - 4TET C74 141 2.001 4.024 -0.317 - 4TET C75 142 2.121 4.072 -0.368 - 4TET O8 143 2.149 4.202 -0.350 - 4TET C76 144 2.293 4.233 -0.339 - 4TET C77 145 2.208 3.982 -0.433 - 4TET C78 146 2.175 3.844 -0.436 - 4TET C79 147 1.829 3.847 -0.282 - 4TET C80 148 1.776 3.881 -0.160 - 4TET C81 149 1.646 3.853 -0.125 - 4TET C82 150 1.567 3.771 -0.203 - 4TET C83 151 1.619 3.726 -0.321 - 4TET C84 152 1.749 3.764 -0.366 - 4TET C85 153 1.526 3.640 -0.408 - 4TET N4 154 1.585 3.505 -0.411 - 4TET C86 155 1.506 3.691 -0.553 - 4TET C87 156 1.992 3.566 -0.300 - 4TET C88 157 1.968 3.434 -0.324 - 4TET H58 158 2.067 3.425 -0.652 - 4TET H59 159 2.075 3.658 -0.617 - 4TET H60 160 1.939 4.097 -0.266 - 4TET H61 161 2.298 4.333 -0.295 - 4TET H62 162 2.333 4.241 -0.441 - 4TET H63 163 2.350 4.162 -0.279 - 4TET H64 164 2.308 4.001 -0.472 - 4TET H65 165 2.241 3.773 -0.484 - 4TET H66 166 1.836 3.933 -0.084 - 4TET H67 167 1.608 3.878 -0.025 - 4TET H68 168 1.471 3.742 -0.161 - 4TET H69 169 1.782 3.739 -0.466 - 4TET H70 170 1.430 3.631 -0.358 - 4TET H71 171 1.630 3.476 -0.498 - 4TET H72 172 1.429 3.629 -0.599 - 4TET H73 173 1.599 3.670 -0.607 - 4TET H74 174 1.476 3.796 -0.550 - 4TET H75 175 1.988 3.607 -0.200 - 4TET H76 176 1.933 3.375 -0.240 - 5CAP C89 177 1.699 2.355 0.771 - 5CAP O9 178 1.565 2.380 0.715 - 5CAP H77 179 1.723 2.421 0.854 - 5CAP H78 180 1.766 2.390 0.691 - 5CAP H79 181 1.721 2.252 0.800 - 6CAP C90 182 1.700 3.374 -0.049 - 6CAP C91 183 1.547 3.375 -0.073 - 6CAP C92 184 1.488 3.454 0.043 - 6CAP C93 185 1.491 3.236 -0.081 - 6CAP O10 186 1.512 3.446 -0.192 - 6CAP C94 187 1.585 3.420 -0.306 - 6CAP O11 188 1.647 3.316 -0.335 - 6CAP H80 189 1.759 3.320 -0.123 - 6CAP H81 190 1.723 3.321 0.043 - 6CAP H82 191 1.740 3.475 -0.043 - 6CAP H83 192 1.528 3.556 0.051 - 6CAP H84 193 1.517 3.408 0.138 - 6CAP H85 194 1.380 3.456 0.036 - 6CAP H86 195 1.386 3.245 -0.114 - 6CAP H87 196 1.542 3.169 -0.150 - 6CAP H88 197 1.501 3.194 0.019 - 4.34465 4.34465 4.34465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82000.0 - 197 - 1TET C1 1 1.669 3.078 1.286 - 1TET O1 2 1.721 2.993 1.359 - 1TET C2 3 1.544 3.052 1.222 - 1TET C3 4 1.461 3.159 1.169 - 1TET C4 5 1.341 3.126 1.110 - 1TET C5 6 1.303 2.994 1.082 - 1TET C6 7 1.177 2.960 1.001 - 1TET C7 8 1.162 2.840 0.924 - 1TET C8 9 1.043 2.799 0.870 - 1TET C9 10 0.931 2.881 0.886 - 1TET O2 11 0.814 2.844 0.830 - 1TET C10 12 0.786 2.908 0.700 - 1TET C11 13 0.940 2.997 0.963 - 1TET C12 14 1.060 3.030 1.027 - 1TET C13 15 1.277 2.760 0.885 - 1TET C14 16 1.273 2.620 0.883 - 1TET C15 17 1.385 2.547 0.844 - 1TET C16 18 1.498 2.610 0.800 - 1TET C17 19 1.504 2.750 0.797 - 1TET C18 20 1.392 2.822 0.834 - 1TET C19 21 1.628 2.821 0.737 - 1TET N1 22 1.687 2.747 0.623 - 1TET C20 23 1.727 2.814 0.851 - 1TET C21 24 1.386 2.896 1.135 - 1TET C22 25 1.500 2.921 1.199 - 1TET H1 26 1.502 3.259 1.178 - 1TET H2 27 1.277 3.203 1.068 - 1TET H3 28 1.033 2.707 0.813 - 1TET H4 29 0.705 2.854 0.649 - 1TET H5 30 0.868 2.909 0.627 - 1TET H6 31 0.758 3.012 0.717 - 1TET H7 32 0.851 3.055 0.985 - 1TET H8 33 1.067 3.117 1.091 - 1TET H9 34 1.184 2.571 0.922 - 1TET H10 35 1.381 2.439 0.849 - 1TET H11 36 1.580 2.545 0.770 - 1TET H12 37 1.401 2.930 0.827 - 1TET H13 38 1.614 2.927 0.714 - 1TET H14 39 1.777 2.701 0.636 - 1TET H15 40 1.802 2.892 0.842 - 1TET H16 41 1.787 2.723 0.856 - 1TET H17 42 1.680 2.834 0.948 - 1TET H18 43 1.352 2.793 1.125 - 1TET H19 44 1.568 2.841 1.229 - 2TET C23 45 1.664 2.775 0.491 - 2TET O3 46 1.568 2.850 0.468 - 2TET C24 47 1.735 2.707 0.382 - 2TET C25 48 1.721 2.752 0.253 - 2TET C26 49 1.758 2.682 0.137 - 2TET C27 50 1.856 2.579 0.159 - 2TET C28 51 1.918 2.514 0.040 - 2TET C29 52 1.958 2.571 -0.081 - 2TET C30 53 1.999 2.488 -0.191 - 2TET C31 54 1.989 2.349 -0.183 - 2TET O4 55 2.022 2.280 -0.301 - 2TET C32 56 2.055 2.141 -0.285 - 2TET C33 57 1.957 2.291 -0.059 - 2TET C34 58 1.923 2.370 0.047 - 2TET C35 59 1.964 2.716 -0.105 - 2TET C36 60 2.025 2.795 -0.005 - 2TET C37 61 2.056 2.929 -0.032 - 2TET C38 62 2.011 2.990 -0.149 - 2TET C39 63 1.931 2.917 -0.238 - 2TET C40 64 1.920 2.781 -0.215 - 2TET C41 65 1.877 2.984 -0.362 - 2TET N2 66 1.757 2.920 -0.418 - 2TET C42 67 1.995 2.985 -0.458 - 2TET C43 68 1.889 2.543 0.292 - 2TET C44 69 1.830 2.603 0.403 - 2TET H20 70 1.648 2.831 0.244 - 2TET H21 71 1.750 2.720 0.035 - 2TET H22 72 2.030 2.536 -0.283 - 2TET H23 73 2.121 2.124 -0.200 - 2TET H24 74 2.108 2.107 -0.373 - 2TET H25 75 1.963 2.082 -0.272 - 2TET H26 76 1.955 2.184 -0.043 - 2TET H27 77 1.904 2.313 0.136 - 2TET H28 78 2.051 2.753 0.092 - 2TET H29 79 2.102 2.990 0.046 - 2TET H30 80 2.019 3.098 -0.155 - 2TET H31 81 1.862 2.719 -0.284 - 2TET H32 82 1.850 3.088 -0.339 - 2TET H33 83 1.754 2.908 -0.520 - 2TET H34 84 1.956 3.014 -0.556 - 2TET H35 85 2.048 2.889 -0.461 - 2TET H36 86 2.070 3.056 -0.421 - 2TET H37 87 1.950 2.454 0.306 - 2TET H38 88 1.857 2.574 0.505 - 3TET C45 89 1.636 2.909 -0.359 - 3TET O5 90 1.622 2.946 -0.241 - 3TET C46 91 1.525 2.871 -0.435 - 3TET C47 92 1.532 2.769 -0.533 - 3TET C48 93 1.431 2.745 -0.617 - 3TET C49 94 1.308 2.806 -0.601 - 3TET C50 95 1.197 2.764 -0.690 - 3TET C51 96 1.211 2.765 -0.833 - 3TET C52 97 1.108 2.710 -0.911 - 3TET C53 98 0.985 2.676 -0.859 - 3TET O6 99 0.867 2.641 -0.934 - 3TET C54 100 0.829 2.732 -1.033 - 3TET C55 101 0.965 2.684 -0.721 - 3TET C56 102 1.067 2.725 -0.637 - 3TET C57 103 1.341 2.802 -0.898 - 3TET C58 104 1.391 2.714 -0.996 - 3TET C59 105 1.506 2.743 -1.069 - 3TET C60 106 1.579 2.860 -1.043 - 3TET C61 107 1.529 2.949 -0.944 - 3TET C62 108 1.417 2.919 -0.868 - 3TET C63 109 1.608 3.070 -0.917 - 3TET N3 110 1.559 3.136 -0.791 - 3TET C64 111 1.598 3.173 -1.024 - 3TET C65 112 1.296 2.904 -0.503 - 3TET C66 113 1.401 2.930 -0.414 - 3TET H39 114 1.628 2.723 -0.550 - 3TET H40 115 1.443 2.670 -0.694 - 3TET H41 116 1.109 2.718 -1.020 - 3TET H42 117 0.720 2.726 -1.036 - 3TET H43 118 0.878 2.706 -1.128 - 3TET H44 119 0.852 2.837 -1.013 - 3TET H45 120 0.869 2.649 -0.685 - 3TET H46 121 1.035 2.746 -0.536 - 3TET H47 122 1.344 2.619 -1.022 - 3TET H48 123 1.530 2.666 -1.142 - 3TET H49 124 1.672 2.880 -1.093 - 3TET H50 125 1.380 2.993 -0.798 - 3TET H51 126 1.715 3.047 -0.916 - 3TET H52 127 1.470 3.184 -0.800 - 3TET H53 128 1.657 3.132 -1.106 - 3TET H54 129 1.641 3.267 -0.988 - 3TET H55 130 1.495 3.193 -1.054 - 3TET H56 131 1.200 2.952 -0.490 - 3TET H57 132 1.382 3.005 -0.339 - 4TET C67 133 1.633 3.168 -0.685 - 4TET O7 134 1.740 3.115 -0.669 - 4TET C68 135 1.559 3.225 -0.569 - 4TET C69 136 1.631 3.272 -0.464 - 4TET C70 137 1.567 3.329 -0.351 - 4TET C71 138 1.425 3.349 -0.354 - 4TET C72 139 1.354 3.418 -0.240 - 4TET C73 140 1.283 3.544 -0.248 - 4TET C74 141 1.230 3.600 -0.132 - 4TET C75 142 1.254 3.540 -0.006 - 4TET O8 143 1.209 3.600 0.108 - 4TET C76 144 1.203 3.527 0.230 - 4TET C77 145 1.328 3.421 0.005 - 4TET C78 146 1.376 3.360 -0.114 - 4TET C79 147 1.253 3.607 -0.379 - 4TET C80 148 1.121 3.657 -0.401 - 4TET C81 149 1.090 3.725 -0.518 - 4TET C82 150 1.193 3.738 -0.618 - 4TET C83 151 1.322 3.694 -0.598 - 4TET C84 152 1.349 3.625 -0.475 - 4TET C85 153 1.426 3.708 -0.709 - 4TET N4 154 1.453 3.574 -0.753 - 4TET C86 155 1.558 3.774 -0.662 - 4TET C87 156 1.352 3.304 -0.468 - 4TET C88 157 1.418 3.244 -0.578 - 4TET H58 158 1.740 3.270 -0.462 - 4TET H59 159 1.628 3.371 -0.271 - 4TET H60 160 1.171 3.690 -0.141 - 4TET H61 161 1.306 3.510 0.266 - 4TET H62 162 1.156 3.429 0.217 - 4TET H63 163 1.151 3.573 0.314 - 4TET H64 164 1.352 3.368 0.097 - 4TET H65 165 1.437 3.273 -0.097 - 4TET H66 166 1.043 3.633 -0.330 - 4TET H67 167 0.989 3.759 -0.540 - 4TET H68 168 1.165 3.795 -0.706 - 4TET H69 169 1.448 3.584 -0.460 - 4TET H70 170 1.383 3.769 -0.789 - 4TET H71 171 1.513 3.512 -0.696 - 4TET H72 172 1.608 3.708 -0.592 - 4TET H73 173 1.531 3.871 -0.619 - 4TET H74 174 1.627 3.788 -0.746 - 4TET H75 175 1.248 3.332 -0.477 - 4TET H76 176 1.363 3.214 -0.667 - 5CAP C89 177 1.846 3.232 1.335 - 5CAP O9 178 1.713 3.211 1.272 - 5CAP H77 179 1.927 3.172 1.291 - 5CAP H78 180 1.827 3.216 1.441 - 5CAP H79 181 1.873 3.338 1.326 - 6CAP C90 182 1.119 3.409 -0.992 - 6CAP C91 183 1.214 3.527 -1.038 - 6CAP C92 184 1.131 3.647 -1.088 - 6CAP C93 185 1.303 3.476 -1.158 - 6CAP O10 186 1.289 3.589 -0.933 - 6CAP C94 187 1.371 3.512 -0.851 - 6CAP O11 188 1.394 3.388 -0.863 - 6CAP H80 189 1.046 3.380 -1.069 - 6CAP H81 190 1.069 3.433 -0.898 - 6CAP H82 191 1.173 3.317 -0.971 - 6CAP H83 192 1.187 3.727 -1.136 - 6CAP H84 193 1.069 3.688 -1.007 - 6CAP H85 194 1.069 3.606 -1.168 - 6CAP H86 195 1.330 3.555 -1.228 - 6CAP H87 196 1.392 3.427 -1.116 - 6CAP H88 197 1.249 3.398 -1.213 - 4.34635 4.34635 4.34635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84000.0 - 197 - 1TET C1 1 1.592 2.619 0.492 - 1TET O1 2 1.653 2.632 0.597 - 1TET C2 3 1.453 2.560 0.493 - 1TET C3 4 1.369 2.553 0.610 - 1TET C4 5 1.238 2.499 0.611 - 1TET C5 6 1.188 2.444 0.489 - 1TET C6 7 1.056 2.384 0.482 - 1TET C7 8 0.953 2.412 0.387 - 1TET C8 9 0.834 2.338 0.392 - 1TET C9 10 0.810 2.248 0.493 - 1TET O2 11 0.686 2.189 0.488 - 1TET C10 12 0.644 2.121 0.602 - 1TET C11 13 0.912 2.224 0.586 - 1TET C12 14 1.037 2.283 0.578 - 1TET C13 15 0.968 2.511 0.285 - 1TET C14 16 0.940 2.477 0.149 - 1TET C15 17 0.943 2.583 0.052 - 1TET C16 18 0.963 2.712 0.095 - 1TET C17 19 1.002 2.744 0.226 - 1TET C18 20 1.011 2.643 0.316 - 1TET C19 21 1.036 2.887 0.261 - 1TET N1 22 1.176 2.901 0.306 - 1TET C20 23 0.939 2.936 0.363 - 1TET C21 24 1.262 2.457 0.373 - 1TET C22 25 1.390 2.508 0.375 - 1TET H1 26 1.407 2.580 0.707 - 1TET H2 27 1.206 2.490 0.714 - 1TET H3 28 0.765 2.351 0.311 - 1TET H4 29 0.536 2.106 0.595 - 1TET H5 30 0.672 2.157 0.700 - 1TET H6 31 0.677 2.017 0.586 - 1TET H7 32 0.900 2.149 0.663 - 1TET H8 33 1.111 2.258 0.654 - 1TET H9 34 0.936 2.372 0.120 - 1TET H10 35 0.918 2.572 -0.054 - 1TET H11 36 0.964 2.795 0.024 - 1TET H12 37 1.040 2.661 0.419 - 1TET H13 38 1.016 2.949 0.173 - 1TET H14 39 1.221 2.819 0.345 - 1TET H15 40 0.835 2.920 0.334 - 1TET H16 41 0.957 3.042 0.388 - 1TET H17 42 0.953 2.884 0.459 - 1TET H18 43 1.222 2.414 0.282 - 1TET H19 44 1.438 2.508 0.277 - 2TET C23 45 1.241 3.020 0.303 - 2TET O3 46 1.190 3.112 0.248 - 2TET C24 47 1.380 3.038 0.355 - 2TET C25 48 1.436 2.957 0.455 - 2TET C26 49 1.572 2.975 0.508 - 2TET C27 50 1.644 3.090 0.474 - 2TET C28 51 1.780 3.111 0.530 - 2TET C29 52 1.895 3.170 0.468 - 2TET C30 53 2.017 3.195 0.547 - 2TET C31 54 2.026 3.156 0.681 - 2TET O4 55 2.146 3.180 0.740 - 2TET C32 56 2.175 3.122 0.870 - 2TET C33 57 1.912 3.097 0.736 - 2TET C34 58 1.790 3.091 0.666 - 2TET C35 59 1.906 3.191 0.325 - 2TET C36 60 1.943 3.322 0.287 - 2TET C37 61 1.951 3.357 0.154 - 2TET C38 62 1.908 3.271 0.055 - 2TET C39 63 1.864 3.143 0.090 - 2TET C40 64 1.864 3.105 0.225 - 2TET C41 65 1.815 3.051 -0.027 - 2TET N2 66 1.678 3.087 -0.064 - 2TET C42 67 1.810 2.900 -0.002 - 2TET C43 68 1.582 3.176 0.382 - 2TET C44 69 1.454 3.153 0.325 - 2TET H20 70 1.380 2.869 0.487 - 2TET H21 71 1.601 2.904 0.584 - 2TET H22 72 2.105 3.245 0.508 - 2TET H23 73 2.198 3.015 0.860 - 2TET H24 74 2.093 3.139 0.940 - 2TET H25 75 2.265 3.166 0.912 - 2TET H26 76 1.905 3.053 0.835 - 2TET H27 77 1.696 3.062 0.714 - 2TET H28 78 1.972 3.393 0.364 - 2TET H29 79 1.983 3.457 0.129 - 2TET H30 80 1.891 3.310 -0.044 - 2TET H31 81 1.822 3.009 0.250 - 2TET H32 82 1.876 3.064 -0.116 - 2TET H33 83 1.608 3.094 0.009 - 2TET H34 84 1.787 2.855 -0.099 - 2TET H35 85 1.724 2.872 0.059 - 2TET H36 86 1.897 2.853 0.045 - 2TET H37 87 1.620 3.271 0.347 - 2TET H38 88 1.420 3.230 0.256 - 3TET C45 89 1.628 3.099 -0.190 - 3TET O5 90 1.708 3.080 -0.283 - 3TET C46 91 1.479 3.127 -0.207 - 3TET C47 92 1.420 3.139 -0.336 - 3TET C48 93 1.285 3.162 -0.351 - 3TET C49 94 1.201 3.184 -0.244 - 3TET C50 95 1.056 3.229 -0.258 - 3TET C51 96 0.956 3.176 -0.339 - 3TET C52 97 0.828 3.230 -0.345 - 3TET C53 98 0.793 3.348 -0.277 - 3TET O6 99 0.678 3.419 -0.283 - 3TET C54 100 0.592 3.381 -0.391 - 3TET C55 101 0.894 3.407 -0.201 - 3TET C56 102 1.021 3.348 -0.189 - 3TET C57 103 0.987 3.052 -0.415 - 3TET C58 104 1.041 2.933 -0.354 - 3TET C59 105 1.072 2.814 -0.433 - 3TET C60 106 1.068 2.825 -0.573 - 3TET C61 107 1.010 2.936 -0.634 - 3TET C62 108 0.969 3.043 -0.552 - 3TET C63 109 1.003 2.940 -0.784 - 3TET N3 110 1.111 3.029 -0.829 - 3TET C64 111 0.875 2.990 -0.841 - 3TET C65 112 1.255 3.159 -0.118 - 3TET C66 113 1.388 3.138 -0.099 - 3TET H39 114 1.477 3.131 -0.429 - 3TET H40 115 1.248 3.183 -0.450 - 3TET H41 116 0.759 3.189 -0.417 - 3TET H42 117 0.564 3.276 -0.383 - 3TET H43 118 0.643 3.404 -0.485 - 3TET H44 119 0.497 3.433 -0.383 - 3TET H45 120 0.876 3.502 -0.153 - 3TET H46 121 1.102 3.397 -0.133 - 3TET H47 122 1.045 2.927 -0.246 - 3TET H48 123 1.108 2.729 -0.378 - 3TET H49 124 1.099 2.745 -0.639 - 3TET H50 125 0.940 3.133 -0.607 - 3TET H51 126 1.019 2.837 -0.820 - 3TET H52 127 1.149 3.091 -0.758 - 3TET H53 128 0.782 2.935 -0.825 - 3TET H54 129 0.884 2.987 -0.951 - 3TET H55 130 0.860 3.094 -0.811 - 3TET H56 131 1.185 3.175 -0.037 - 3TET H57 132 1.421 3.133 0.004 - 4TET C67 133 1.193 3.007 -0.938 - 4TET O7 134 1.153 2.929 -1.024 - 4TET C68 135 1.319 3.081 -0.961 - 4TET C69 136 1.368 3.180 -0.878 - 4TET C70 137 1.475 3.264 -0.915 - 4TET C71 138 1.539 3.248 -1.037 - 4TET C72 139 1.650 3.334 -1.065 - 4TET C73 140 1.765 3.358 -0.983 - 4TET C74 141 1.853 3.462 -1.014 - 4TET C75 142 1.840 3.536 -1.128 - 4TET O8 143 1.926 3.633 -1.170 - 4TET C76 144 2.033 3.672 -1.082 - 4TET C77 145 1.728 3.511 -1.212 - 4TET C78 146 1.639 3.408 -1.181 - 4TET C79 147 1.781 3.286 -0.854 - 4TET C80 148 1.765 3.145 -0.843 - 4TET C81 149 1.783 3.075 -0.723 - 4TET C82 150 1.812 3.145 -0.605 - 4TET C83 151 1.838 3.286 -0.614 - 4TET C84 152 1.820 3.352 -0.737 - 4TET C85 153 1.871 3.363 -0.485 - 4TET N4 154 1.931 3.274 -0.383 - 4TET C86 155 1.751 3.430 -0.426 - 4TET C87 156 1.494 3.141 -1.125 - 4TET C88 157 1.383 3.064 -1.087 - 4TET H58 158 1.326 3.192 -0.779 - 4TET H59 159 1.504 3.336 -0.838 - 4TET H60 160 1.939 3.473 -0.950 - 4TET H61 161 2.094 3.584 -1.059 - 4TET H62 162 2.000 3.727 -0.995 - 4TET H63 163 2.096 3.732 -1.149 - 4TET H64 164 1.714 3.570 -1.302 - 4TET H65 165 1.548 3.397 -1.241 - 4TET H66 166 1.735 3.090 -0.931 - 4TET H67 167 1.776 2.966 -0.716 - 4TET H68 168 1.812 3.092 -0.510 - 4TET H69 169 1.836 3.458 -0.747 - 4TET H70 170 1.936 3.445 -0.516 - 4TET H71 171 1.875 3.204 -0.334 - 4TET H72 172 1.721 3.511 -0.493 - 4TET H73 173 1.782 3.480 -0.334 - 4TET H74 174 1.672 3.358 -0.406 - 4TET H75 175 1.537 3.128 -1.223 - 4TET H76 176 1.356 2.983 -1.154 - 5CAP C89 177 1.768 2.732 0.365 - 5CAP O9 178 1.645 2.654 0.371 - 5CAP H77 179 1.759 2.815 0.436 - 5CAP H78 180 1.783 2.770 0.263 - 5CAP H79 181 1.855 2.668 0.378 - 6CAP C90 182 2.201 3.052 -0.092 - 6CAP C91 183 2.216 3.169 -0.200 - 6CAP C92 184 2.331 3.126 -0.293 - 6CAP C93 185 2.241 3.298 -0.125 - 6CAP O10 186 2.089 3.163 -0.264 - 6CAP C94 187 2.061 3.261 -0.350 - 6CAP O11 188 2.142 3.336 -0.405 - 6CAP H80 189 2.140 2.969 -0.129 - 6CAP H81 190 2.139 3.094 -0.012 - 6CAP H82 191 2.299 3.016 -0.060 - 6CAP H83 192 2.419 3.107 -0.230 - 6CAP H84 193 2.341 3.206 -0.366 - 6CAP H85 194 2.309 3.036 -0.352 - 6CAP H86 195 2.149 3.335 -0.078 - 6CAP H87 196 2.312 3.275 -0.044 - 6CAP H88 197 2.279 3.378 -0.189 - 4.35221 4.35221 4.35221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86000.0 - 197 - 1TET C1 1 1.243 2.416 0.813 - 1TET O1 2 1.253 2.429 0.934 - 1TET C2 3 1.153 2.509 0.743 - 1TET C3 4 1.101 2.621 0.815 - 1TET C4 5 1.022 2.713 0.749 - 1TET C5 6 0.994 2.698 0.613 - 1TET C6 7 0.919 2.802 0.557 - 1TET C7 8 0.973 2.910 0.485 - 1TET C8 9 0.882 3.002 0.426 - 1TET C9 10 0.746 2.990 0.446 - 1TET O2 11 0.679 3.093 0.392 - 1TET C10 12 0.539 3.104 0.418 - 1TET C11 13 0.692 2.875 0.512 - 1TET C12 14 0.776 2.787 0.573 - 1TET C13 15 1.118 2.929 0.471 - 1TET C14 16 1.193 2.949 0.585 - 1TET C15 17 1.325 2.982 0.579 - 1TET C16 18 1.387 2.997 0.457 - 1TET C17 19 1.317 2.985 0.336 - 1TET C18 20 1.179 2.952 0.344 - 1TET C19 21 1.373 3.025 0.197 - 1TET N1 22 1.500 2.966 0.165 - 1TET C20 23 1.392 3.180 0.205 - 1TET C21 24 1.046 2.594 0.543 - 1TET C22 25 1.127 2.503 0.604 - 1TET H1 26 1.122 2.629 0.921 - 1TET H2 27 0.977 2.800 0.797 - 1TET H3 28 0.919 3.087 0.369 - 1TET H4 29 0.510 3.074 0.519 - 1TET H5 30 0.486 3.043 0.345 - 1TET H6 31 0.514 3.209 0.401 - 1TET H7 32 0.585 2.868 0.529 - 1TET H8 33 0.743 2.703 0.634 - 1TET H9 34 1.139 2.955 0.679 - 1TET H10 35 1.379 3.008 0.670 - 1TET H11 36 1.493 3.019 0.461 - 1TET H12 37 1.126 2.950 0.250 - 1TET H13 38 1.298 3.005 0.120 - 1TET H14 39 1.579 2.985 0.225 - 1TET H15 40 1.303 3.239 0.229 - 1TET H16 41 1.425 3.223 0.110 - 1TET H17 42 1.464 3.207 0.284 - 1TET H18 43 1.020 2.584 0.438 - 1TET H19 44 1.168 2.423 0.542 - 2TET C23 45 1.532 2.893 0.049 - 2TET O3 46 1.439 2.861 -0.024 - 2TET C24 47 1.677 2.863 0.021 - 2TET C25 48 1.702 2.756 -0.068 - 2TET C26 49 1.835 2.723 -0.100 - 2TET C27 50 1.937 2.803 -0.044 - 2TET C28 51 2.079 2.769 -0.081 - 2TET C29 52 2.169 2.876 -0.127 - 2TET C30 53 2.300 2.843 -0.159 - 2TET C31 54 2.352 2.715 -0.136 - 2TET O4 55 2.485 2.682 -0.163 - 2TET C32 56 2.585 2.783 -0.136 - 2TET C33 57 2.266 2.620 -0.092 - 2TET C34 58 2.130 2.645 -0.069 - 2TET C35 59 2.121 3.017 -0.141 - 2TET C36 60 2.174 3.113 -0.058 - 2TET C37 61 2.141 3.248 -0.081 - 2TET C38 62 2.045 3.276 -0.180 - 2TET C39 63 1.982 3.179 -0.252 - 2TET C40 64 2.030 3.051 -0.240 - 2TET C41 65 1.882 3.207 -0.368 - 2TET N2 66 1.781 3.099 -0.377 - 2TET C42 67 1.962 3.211 -0.497 - 2TET C43 68 1.910 2.916 0.033 - 2TET C44 69 1.781 2.939 0.071 - 2TET H20 70 1.615 2.704 -0.107 - 2TET H21 71 1.856 2.646 -0.173 - 2TET H22 72 2.364 2.925 -0.188 - 2TET H23 73 2.687 2.747 -0.123 - 2TET H24 74 2.558 2.834 -0.043 - 2TET H25 75 2.580 2.853 -0.221 - 2TET H26 76 2.309 2.523 -0.066 - 2TET H27 77 2.068 2.569 -0.024 - 2TET H28 78 2.248 3.088 0.018 - 2TET H29 79 2.189 3.324 -0.021 - 2TET H30 80 2.031 3.381 -0.204 - 2TET H31 81 1.982 2.972 -0.297 - 2TET H32 82 1.834 3.302 -0.346 - 2TET H33 83 1.809 3.008 -0.342 - 2TET H34 84 1.971 3.106 -0.529 - 2TET H35 85 2.054 3.263 -0.473 - 2TET H36 86 1.898 3.258 -0.573 - 2TET H37 87 1.992 2.959 0.089 - 2TET H38 88 1.759 3.026 0.133 - 3TET C45 89 1.667 3.111 -0.452 - 3TET O5 90 1.631 3.220 -0.494 - 3TET C46 91 1.584 2.987 -0.478 - 3TET C47 92 1.472 3.007 -0.557 - 3TET C48 93 1.405 2.895 -0.600 - 3TET C49 94 1.437 2.768 -0.557 - 3TET C50 95 1.374 2.644 -0.609 - 3TET C51 96 1.234 2.625 -0.602 - 3TET C52 97 1.178 2.521 -0.667 - 3TET C53 98 1.254 2.419 -0.730 - 3TET O6 99 1.179 2.315 -0.781 - 3TET C54 100 1.237 2.227 -0.873 - 3TET C55 101 1.394 2.436 -0.747 - 3TET C56 102 1.451 2.546 -0.678 - 3TET C57 103 1.138 2.719 -0.532 - 3TET C58 104 1.026 2.759 -0.599 - 3TET C59 105 0.935 2.850 -0.542 - 3TET C60 106 0.961 2.903 -0.414 - 3TET C61 107 1.072 2.860 -0.335 - 3TET C62 108 1.163 2.770 -0.397 - 3TET C63 109 1.086 2.919 -0.193 - 3TET N3 110 1.212 2.994 -0.189 - 3TET C64 111 1.093 2.809 -0.085 - 3TET C65 112 1.548 2.748 -0.471 - 3TET C66 113 1.631 2.856 -0.438 - 3TET H39 114 1.435 3.103 -0.590 - 3TET H40 115 1.320 2.913 -0.665 - 3TET H41 116 1.069 2.515 -0.658 - 3TET H42 117 1.265 2.281 -0.965 - 3TET H43 118 1.169 2.149 -0.907 - 3TET H44 119 1.328 2.179 -0.836 - 3TET H45 120 1.451 2.363 -0.804 - 3TET H46 121 1.557 2.568 -0.683 - 3TET H47 122 0.997 2.717 -0.694 - 3TET H48 123 0.842 2.881 -0.590 - 3TET H49 124 0.885 2.962 -0.365 - 3TET H50 125 1.235 2.727 -0.330 - 3TET H51 126 1.004 2.988 -0.171 - 3TET H52 127 1.302 2.946 -0.178 - 3TET H53 128 1.168 2.733 -0.111 - 3TET H54 129 0.998 2.755 -0.088 - 3TET H55 130 1.118 2.838 0.018 - 3TET H56 131 1.574 2.653 -0.425 - 3TET H57 132 1.708 2.836 -0.364 - 4TET C67 133 1.218 3.132 -0.182 - 4TET O7 134 1.110 3.190 -0.200 - 4TET C68 135 1.344 3.215 -0.166 - 4TET C69 136 1.341 3.356 -0.156 - 4TET C70 137 1.463 3.435 -0.149 - 4TET C71 138 1.588 3.367 -0.131 - 4TET C72 139 1.704 3.449 -0.096 - 4TET C73 140 1.733 3.576 -0.148 - 4TET C74 141 1.836 3.647 -0.094 - 4TET C75 142 1.918 3.602 0.007 - 4TET O8 143 2.014 3.687 0.052 - 4TET C76 144 1.989 3.718 0.195 - 4TET C77 145 1.898 3.470 0.050 - 4TET C78 146 1.782 3.395 0.007 - 4TET C79 147 1.664 3.640 -0.261 - 4TET C80 148 1.621 3.770 -0.249 - 4TET C81 149 1.572 3.840 -0.354 - 4TET C82 150 1.559 3.778 -0.482 - 4TET C83 151 1.589 3.641 -0.493 - 4TET C84 152 1.646 3.576 -0.382 - 4TET C85 153 1.547 3.577 -0.621 - 4TET N4 154 1.453 3.467 -0.593 - 4TET C86 155 1.666 3.533 -0.702 - 4TET C87 156 1.585 3.229 -0.146 - 4TET C88 157 1.467 3.150 -0.162 - 4TET H58 158 1.247 3.409 -0.154 - 4TET H59 159 1.449 3.543 -0.146 - 4TET H60 160 1.862 3.746 -0.129 - 4TET H61 161 2.070 3.771 0.245 - 4TET H62 162 1.963 3.635 0.263 - 4TET H63 163 1.895 3.775 0.195 - 4TET H64 164 1.970 3.430 0.121 - 4TET H65 165 1.769 3.295 0.049 - 4TET H66 166 1.628 3.821 -0.153 - 4TET H67 167 1.532 3.938 -0.336 - 4TET H68 168 1.513 3.837 -0.559 - 4TET H69 169 1.675 3.471 -0.392 - 4TET H70 170 1.496 3.647 -0.688 - 4TET H71 171 1.498 3.386 -0.549 - 4TET H72 172 1.642 3.510 -0.806 - 4TET H73 173 1.704 3.442 -0.655 - 4TET H74 174 1.740 3.613 -0.701 - 4TET H75 175 1.680 3.177 -0.142 - 4TET H76 176 1.486 3.044 -0.173 - 5CAP C89 177 1.392 2.229 0.809 - 5CAP O9 178 1.317 2.326 0.734 - 5CAP H77 179 1.339 2.205 0.902 - 5CAP H78 180 1.492 2.268 0.826 - 5CAP H79 181 1.404 2.137 0.752 - 6CAP C90 182 1.128 3.157 -0.571 - 6CAP C91 183 1.132 3.299 -0.613 - 6CAP C92 184 1.049 3.396 -0.526 - 6CAP C93 185 1.086 3.303 -0.759 - 6CAP O10 186 1.274 3.332 -0.582 - 6CAP C94 187 1.327 3.446 -0.635 - 6CAP O11 188 1.268 3.531 -0.703 - 6CAP H80 189 1.207 3.096 -0.616 - 6CAP H81 190 1.025 3.130 -0.600 - 6CAP H82 191 1.146 3.148 -0.464 - 6CAP H83 192 1.087 3.395 -0.423 - 6CAP H84 193 0.948 3.356 -0.514 - 6CAP H85 194 1.030 3.494 -0.572 - 6CAP H86 195 0.993 3.250 -0.778 - 6CAP H87 196 1.066 3.402 -0.801 - 6CAP H88 197 1.159 3.259 -0.828 - 4.36818 4.36818 4.36818 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88000.0 - 197 - 1TET C1 1 1.501 2.238 0.134 - 1TET O1 2 1.582 2.327 0.106 - 1TET C2 3 1.383 2.273 0.213 - 1TET C3 4 1.363 2.403 0.274 - 1TET C4 5 1.236 2.441 0.330 - 1TET C5 6 1.130 2.349 0.333 - 1TET C6 7 1.002 2.388 0.392 - 1TET C7 8 0.929 2.508 0.370 - 1TET C8 9 0.809 2.543 0.439 - 1TET C9 10 0.767 2.461 0.543 - 1TET O2 11 0.657 2.500 0.615 - 1TET C10 12 0.648 2.454 0.749 - 1TET C11 13 0.843 2.346 0.568 - 1TET C12 14 0.952 2.310 0.493 - 1TET C13 15 0.978 2.607 0.272 - 1TET C14 16 1.005 2.573 0.139 - 1TET C15 17 1.046 2.671 0.047 - 1TET C16 18 1.066 2.801 0.086 - 1TET C17 19 1.041 2.836 0.217 - 1TET C18 20 1.002 2.739 0.309 - 1TET C19 21 1.080 2.977 0.263 - 1TET N1 22 1.203 2.969 0.335 - 1TET C20 23 0.975 3.035 0.356 - 1TET C21 24 1.145 2.228 0.276 - 1TET C22 25 1.267 2.188 0.217 - 1TET H1 26 1.448 2.470 0.266 - 1TET H2 27 1.224 2.541 0.370 - 1TET H3 28 0.747 2.627 0.408 - 1TET H4 29 0.622 2.347 0.756 - 1TET H5 30 0.572 2.515 0.799 - 1TET H6 31 0.740 2.466 0.808 - 1TET H7 32 0.822 2.277 0.651 - 1TET H8 33 0.996 2.217 0.527 - 1TET H9 34 0.998 2.471 0.105 - 1TET H10 35 1.064 2.650 -0.058 - 1TET H11 36 1.126 2.862 0.020 - 1TET H12 37 0.993 2.763 0.414 - 1TET H13 38 1.094 3.042 0.176 - 1TET H14 39 1.237 2.875 0.357 - 1TET H15 40 0.999 3.141 0.375 - 1TET H16 41 0.973 2.977 0.449 - 1TET H17 42 0.875 3.037 0.314 - 1TET H18 43 1.056 2.166 0.279 - 1TET H19 44 1.254 2.094 0.165 - 2TET C23 45 1.292 3.069 0.345 - 2TET O3 46 1.254 3.178 0.303 - 2TET C24 47 1.431 3.042 0.387 - 2TET C25 48 1.495 2.917 0.399 - 2TET C26 49 1.628 2.913 0.440 - 2TET C27 50 1.696 3.029 0.478 - 2TET C28 51 1.831 3.018 0.543 - 2TET C29 52 1.945 3.083 0.489 - 2TET C30 53 2.063 3.077 0.564 - 2TET C31 54 2.075 2.993 0.674 - 2TET O4 55 2.197 2.979 0.741 - 2TET C32 56 2.279 3.097 0.753 - 2TET C33 57 1.971 2.909 0.721 - 2TET C34 58 1.847 2.923 0.649 - 2TET C35 59 1.936 3.165 0.369 - 2TET C36 60 1.966 3.305 0.370 - 2TET C37 61 1.971 3.386 0.256 - 2TET C38 62 1.954 3.321 0.137 - 2TET C39 63 1.929 3.180 0.128 - 2TET C40 64 1.919 3.107 0.247 - 2TET C41 65 1.924 3.110 -0.006 - 2TET N2 66 1.783 3.061 -0.024 - 2TET C42 67 2.017 2.988 -0.010 - 2TET C43 68 1.629 3.144 0.487 - 2TET C44 69 1.499 3.153 0.440 - 2TET H20 70 1.452 2.823 0.366 - 2TET H21 71 1.682 2.819 0.457 - 2TET H22 72 2.139 3.151 0.542 - 2TET H23 73 2.334 3.097 0.849 - 2TET H24 74 2.218 3.188 0.747 - 2TET H25 75 2.354 3.106 0.674 - 2TET H26 76 1.987 2.842 0.804 - 2TET H27 77 1.754 2.877 0.678 - 2TET H28 78 1.975 3.357 0.464 - 2TET H29 79 2.002 3.490 0.261 - 2TET H30 80 1.959 3.379 0.046 - 2TET H31 81 1.888 3.004 0.235 - 2TET H32 82 1.952 3.183 -0.084 - 2TET H33 83 1.726 3.052 0.060 - 2TET H34 84 1.982 2.926 -0.093 - 2TET H35 85 2.017 2.929 0.081 - 2TET H36 86 2.114 3.030 -0.037 - 2TET H37 87 1.678 3.233 0.528 - 2TET H38 88 1.450 3.249 0.432 - 3TET C45 89 1.716 3.078 -0.145 - 3TET O5 90 1.780 3.134 -0.237 - 3TET C46 91 1.574 3.067 -0.161 - 3TET C47 92 1.503 3.075 -0.287 - 3TET C48 93 1.362 3.072 -0.293 - 3TET C49 94 1.287 3.063 -0.174 - 3TET C50 95 1.134 3.062 -0.179 - 3TET C51 96 1.055 2.990 -0.277 - 3TET C52 97 0.914 3.003 -0.274 - 3TET C53 98 0.855 3.085 -0.181 - 3TET O6 99 0.722 3.101 -0.197 - 3TET C54 100 0.675 3.237 -0.185 - 3TET C55 101 0.932 3.151 -0.084 - 3TET C56 102 1.066 3.137 -0.082 - 3TET C57 103 1.111 2.908 -0.384 - 3TET C58 104 1.211 2.809 -0.358 - 3TET C59 105 1.256 2.732 -0.468 - 3TET C60 106 1.205 2.750 -0.597 - 3TET C61 107 1.099 2.838 -0.618 - 3TET C62 108 1.059 2.918 -0.512 - 3TET C63 109 1.055 2.848 -0.762 - 3TET N3 110 1.113 2.963 -0.817 - 3TET C64 111 0.904 2.854 -0.774 - 3TET C65 112 1.355 3.055 -0.051 - 3TET C66 113 1.495 3.056 -0.045 - 3TET H39 114 1.556 3.101 -0.379 - 3TET H40 115 1.317 3.085 -0.390 - 3TET H41 116 0.856 2.952 -0.350 - 3TET H42 117 0.582 3.245 -0.243 - 3TET H43 118 0.745 3.310 -0.229 - 3TET H44 119 0.649 3.271 -0.085 - 3TET H45 120 0.887 3.214 -0.006 - 3TET H46 121 1.115 3.185 0.002 - 3TET H47 122 1.250 2.794 -0.258 - 3TET H48 123 1.339 2.666 -0.449 - 3TET H49 124 1.250 2.691 -0.678 - 3TET H50 125 0.982 2.992 -0.533 - 3TET H51 126 1.086 2.762 -0.821 - 3TET H52 127 1.094 3.050 -0.769 - 3TET H53 128 0.865 2.772 -0.713 - 3TET H54 129 0.889 2.844 -0.882 - 3TET H55 130 0.852 2.945 -0.743 - 3TET H56 131 1.290 3.049 0.036 - 3TET H57 132 1.540 3.060 0.054 - 4TET C67 133 1.217 2.962 -0.911 - 4TET O7 134 1.251 2.859 -0.966 - 4TET C68 135 1.297 3.078 -0.942 - 4TET C69 136 1.293 3.185 -0.848 - 4TET C70 137 1.362 3.308 -0.872 - 4TET C71 138 1.439 3.317 -0.982 - 4TET C72 139 1.521 3.434 -1.010 - 4TET C73 140 1.630 3.479 -0.923 - 4TET C74 141 1.697 3.596 -0.949 - 4TET C75 142 1.654 3.685 -1.046 - 4TET O8 143 1.706 3.811 -1.043 - 4TET C76 144 1.656 3.915 -1.136 - 4TET C77 145 1.555 3.641 -1.134 - 4TET C78 146 1.489 3.517 -1.119 - 4TET C79 147 1.679 3.401 -0.809 - 4TET C80 148 1.743 3.279 -0.828 - 4TET C81 149 1.788 3.209 -0.718 - 4TET C82 150 1.793 3.260 -0.588 - 4TET C83 151 1.734 3.389 -0.566 - 4TET C84 152 1.672 3.449 -0.680 - 4TET C85 153 1.730 3.460 -0.439 - 4TET N4 154 1.834 3.407 -0.348 - 4TET C86 155 1.600 3.442 -0.362 - 4TET C87 156 1.454 3.207 -1.071 - 4TET C88 157 1.385 3.093 -1.054 - 4TET H58 158 1.239 3.170 -0.755 - 4TET H59 159 1.385 3.378 -0.792 - 4TET H60 160 1.786 3.626 -0.894 - 4TET H61 161 1.553 3.937 -1.106 - 4TET H62 162 1.658 3.895 -1.243 - 4TET H63 163 1.714 4.005 -1.121 - 4TET H64 164 1.521 3.704 -1.215 - 4TET H65 165 1.405 3.489 -1.182 - 4TET H66 166 1.737 3.236 -0.927 - 4TET H67 167 1.823 3.107 -0.738 - 4TET H68 168 1.839 3.206 -0.505 - 4TET H69 169 1.630 3.548 -0.668 - 4TET H70 170 1.740 3.567 -0.459 - 4TET H71 171 1.806 3.329 -0.289 - 4TET H72 172 1.509 3.475 -0.412 - 4TET H73 173 1.602 3.498 -0.268 - 4TET H74 174 1.580 3.337 -0.336 - 4TET H75 175 1.517 3.214 -1.159 - 4TET H76 176 1.386 3.010 -1.124 - 5CAP C89 177 1.631 2.058 0.026 - 5CAP O9 178 1.519 2.105 0.108 - 5CAP H77 179 1.629 1.950 0.017 - 5CAP H78 180 1.729 2.087 0.066 - 5CAP H79 181 1.612 2.097 -0.075 - 6CAP C90 182 2.226 3.298 -0.146 - 6CAP C91 183 2.182 3.411 -0.237 - 6CAP C92 184 2.264 3.400 -0.372 - 6CAP C93 185 2.208 3.539 -0.167 - 6CAP O10 186 2.041 3.390 -0.246 - 6CAP C94 187 1.964 3.446 -0.345 - 6CAP O11 188 2.008 3.525 -0.430 - 6CAP H80 189 2.334 3.315 -0.137 - 6CAP H81 190 2.208 3.200 -0.190 - 6CAP H82 191 2.180 3.312 -0.048 - 6CAP H83 192 2.366 3.417 -0.335 - 6CAP H84 193 2.239 3.470 -0.451 - 6CAP H85 194 2.258 3.297 -0.408 - 6CAP H86 195 2.154 3.544 -0.072 - 6CAP H87 196 2.314 3.550 -0.145 - 6CAP H88 197 2.173 3.618 -0.234 - 4.35504 4.35504 4.35504 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122000.0 - 197 - 1TET C1 1 1.095 2.618 1.142 - 1TET O1 2 1.002 2.616 1.222 - 1TET C2 3 1.195 2.513 1.134 - 1TET C3 4 1.179 2.398 1.212 - 1TET C4 5 1.280 2.300 1.220 - 1TET C5 6 1.398 2.321 1.150 - 1TET C6 7 1.505 2.223 1.166 - 1TET C7 8 1.491 2.088 1.134 - 1TET C8 9 1.606 2.005 1.148 - 1TET C9 10 1.729 2.057 1.203 - 1TET O2 11 1.836 1.971 1.205 - 1TET C10 12 1.956 2.023 1.265 - 1TET C11 13 1.729 2.193 1.235 - 1TET C12 14 1.621 2.273 1.210 - 1TET C13 15 1.373 2.026 1.086 - 1TET C14 16 1.323 1.910 1.151 - 1TET C15 17 1.212 1.849 1.100 - 1TET C16 18 1.142 1.898 0.985 - 1TET C17 19 1.203 2.001 0.912 - 1TET C18 20 1.316 2.070 0.966 - 1TET C19 21 1.146 2.049 0.778 - 1TET N1 22 1.148 2.196 0.770 - 1TET C20 23 1.002 2.015 0.761 - 1TET C21 24 1.414 2.431 1.069 - 1TET C22 25 1.311 2.529 1.062 - 1TET H1 26 1.090 2.386 1.272 - 1TET H2 27 1.270 2.209 1.279 - 1TET H3 28 1.594 1.899 1.130 - 1TET H4 29 2.038 1.954 1.244 - 1TET H5 30 1.953 2.035 1.373 - 1TET H6 31 1.992 2.113 1.216 - 1TET H7 32 1.822 2.239 1.270 - 1TET H8 33 1.625 2.381 1.225 - 1TET H9 34 1.370 1.877 1.242 - 1TET H10 35 1.174 1.759 1.146 - 1TET H11 36 1.047 1.855 0.956 - 1TET H12 37 1.362 2.157 0.919 - 1TET H13 38 1.201 1.997 0.699 - 1TET H14 39 1.080 2.248 0.826 - 1TET H15 40 0.934 2.051 0.839 - 1TET H16 41 0.998 1.906 0.751 - 1TET H17 42 0.959 2.060 0.671 - 1TET H18 43 1.508 2.456 1.021 - 1TET H19 44 1.335 2.615 0.999 - 2TET C23 45 1.228 2.269 0.689 - 2TET O3 46 1.306 2.206 0.615 - 2TET C24 47 1.227 2.410 0.681 - 2TET C25 48 1.322 2.474 0.594 - 2TET C26 49 1.320 2.612 0.573 - 2TET C27 50 1.229 2.688 0.635 - 2TET C28 51 1.224 2.832 0.606 - 2TET C29 52 1.218 2.889 0.473 - 2TET C30 53 1.212 3.026 0.460 - 2TET C31 54 1.204 3.113 0.572 - 2TET O4 55 1.192 3.249 0.563 - 2TET C32 56 1.241 3.313 0.443 - 2TET C33 57 1.210 3.063 0.695 - 2TET C34 58 1.214 2.922 0.718 - 2TET C35 59 1.229 2.795 0.364 - 2TET C36 60 1.124 2.704 0.337 - 2TET C37 61 1.135 2.610 0.244 - 2TET C38 62 1.253 2.606 0.165 - 2TET C39 63 1.357 2.703 0.180 - 2TET C40 64 1.342 2.795 0.282 - 2TET C41 65 1.480 2.715 0.095 - 2TET N2 66 1.447 2.733 -0.040 - 2TET C42 67 1.563 2.588 0.112 - 2TET C43 68 1.139 2.636 0.729 - 2TET C44 69 1.130 2.495 0.742 - 2TET H20 70 1.402 2.418 0.546 - 2TET H21 71 1.395 2.656 0.508 - 2TET H22 72 1.204 3.055 0.355 - 2TET H23 73 1.227 3.420 0.455 - 2TET H24 74 1.178 3.281 0.358 - 2TET H25 75 1.345 3.291 0.420 - 2TET H26 76 1.206 3.127 0.782 - 2TET H27 77 1.209 2.885 0.821 - 2TET H28 78 1.036 2.710 0.400 - 2TET H29 79 1.057 2.537 0.226 - 2TET H30 80 1.262 2.537 0.082 - 2TET H31 81 1.418 2.870 0.302 - 2TET H32 82 1.541 2.800 0.130 - 2TET H33 83 1.369 2.679 -0.077 - 2TET H34 84 1.516 2.501 0.065 - 2TET H35 85 1.570 2.572 0.221 - 2TET H36 86 1.665 2.605 0.080 - 2TET H37 87 1.065 2.696 0.782 - 2TET H38 88 1.051 2.454 0.804 - 3TET C45 89 1.480 2.846 -0.113 - 3TET O5 90 1.572 2.919 -0.080 - 3TET C46 91 1.412 2.865 -0.249 - 3TET C47 92 1.400 2.985 -0.311 - 3TET C48 93 1.334 3.004 -0.430 - 3TET C49 94 1.272 2.896 -0.503 - 3TET C50 95 1.200 2.917 -0.630 - 3TET C51 96 1.253 2.993 -0.736 - 3TET C52 97 1.172 3.010 -0.845 - 3TET C53 98 1.044 2.946 -0.854 - 3TET O6 99 0.961 2.957 -0.972 - 3TET C54 100 0.992 3.068 -1.054 - 3TET C55 101 0.998 2.859 -0.759 - 3TET C56 102 1.072 2.850 -0.644 - 3TET C57 103 1.391 3.044 -0.749 - 3TET C58 104 1.492 2.950 -0.760 - 3TET C59 105 1.625 3.001 -0.767 - 3TET C60 106 1.649 3.138 -0.780 - 3TET C61 107 1.545 3.229 -0.773 - 3TET C62 108 1.412 3.180 -0.764 - 3TET C63 109 1.563 3.381 -0.774 - 3TET N3 110 1.643 3.426 -0.882 - 3TET C64 111 1.629 3.438 -0.646 - 3TET C65 112 1.278 2.772 -0.440 - 3TET C66 113 1.358 2.756 -0.319 - 3TET H39 114 1.442 3.073 -0.263 - 3TET H40 115 1.333 3.103 -0.474 - 3TET H41 116 1.212 3.059 -0.933 - 3TET H42 117 0.893 3.092 -1.096 - 3TET H43 118 1.064 3.048 -1.135 - 3TET H44 119 1.027 3.155 -1.000 - 3TET H45 120 0.908 2.799 -0.770 - 3TET H46 121 1.033 2.796 -0.558 - 3TET H47 122 1.468 2.844 -0.758 - 3TET H48 123 1.703 2.929 -0.747 - 3TET H49 124 1.750 3.177 -0.793 - 3TET H50 125 1.324 3.243 -0.770 - 3TET H51 126 1.462 3.421 -0.786 - 3TET H52 127 1.737 3.461 -0.864 - 3TET H53 128 1.617 3.547 -0.655 - 3TET H54 129 1.736 3.420 -0.630 - 3TET H55 130 1.573 3.404 -0.559 - 3TET H56 131 1.234 2.678 -0.474 - 3TET H57 132 1.373 2.660 -0.271 - 4TET C67 133 1.600 3.458 -1.008 - 4TET O7 134 1.485 3.413 -1.033 - 4TET C68 135 1.688 3.514 -1.108 - 4TET C69 136 1.640 3.523 -1.241 - 4TET C70 137 1.715 3.588 -1.336 - 4TET C71 138 1.840 3.647 -1.305 - 4TET C72 139 1.918 3.711 -1.410 - 4TET C73 140 1.971 3.844 -1.395 - 4TET C74 141 2.047 3.887 -1.503 - 4TET C75 142 2.062 3.817 -1.621 - 4TET O8 143 2.138 3.870 -1.729 - 4TET C76 144 2.066 3.966 -1.802 - 4TET C77 145 2.009 3.691 -1.635 - 4TET C78 146 1.935 3.637 -1.531 - 4TET C79 147 1.959 3.929 -1.280 - 4TET C80 148 2.067 3.990 -1.221 - 4TET C81 149 2.057 4.074 -1.106 - 4TET C82 150 1.936 4.086 -1.042 - 4TET C83 151 1.820 4.009 -1.084 - 4TET C84 152 1.838 3.945 -1.205 - 4TET C85 153 1.695 4.008 -0.999 - 4TET N4 154 1.678 3.875 -0.948 - 4TET C86 155 1.570 4.053 -1.077 - 4TET C87 156 1.892 3.634 -1.177 - 4TET C88 157 1.818 3.565 -1.080 - 4TET H58 158 1.542 3.488 -1.275 - 4TET H59 159 1.661 3.594 -1.430 - 4TET H60 160 2.088 3.988 -1.500 - 4TET H61 161 2.050 4.059 -1.746 - 4TET H62 162 1.967 3.927 -1.825 - 4TET H63 163 2.111 3.993 -1.897 - 4TET H64 164 2.038 3.643 -1.729 - 4TET H65 165 1.891 3.538 -1.527 - 4TET H66 166 2.171 3.968 -1.246 - 4TET H67 167 2.149 4.114 -1.065 - 4TET H68 168 1.932 4.144 -0.950 - 4TET H69 169 1.753 3.883 -1.235 - 4TET H70 170 1.712 4.065 -0.907 - 4TET H71 171 1.729 3.805 -1.001 - 4TET H72 172 1.482 4.063 -1.012 - 4TET H73 173 1.551 3.973 -1.149 - 4TET H74 174 1.589 4.149 -1.126 - 4TET H75 175 1.989 3.678 -1.157 - 4TET H76 176 1.842 3.570 -0.975 - 5CAP C89 177 1.018 2.830 1.054 - 5CAP O9 178 1.113 2.722 1.053 - 5CAP H77 179 0.921 2.798 1.015 - 5CAP H78 180 1.053 2.905 0.982 - 5CAP H79 181 1.006 2.879 1.151 - 6CAP C90 182 1.597 4.041 -0.518 - 6CAP C91 183 1.665 3.925 -0.581 - 6CAP C92 184 1.616 3.799 -0.517 - 6CAP C93 185 1.812 3.937 -0.562 - 6CAP O10 186 1.631 3.936 -0.723 - 6CAP C94 187 1.669 3.846 -0.814 - 6CAP O11 188 1.708 3.732 -0.791 - 6CAP H80 189 1.489 4.027 -0.506 - 6CAP H81 190 1.606 4.135 -0.576 - 6CAP H82 191 1.639 4.051 -0.418 - 6CAP H83 192 1.520 3.777 -0.563 - 6CAP H84 193 1.611 3.804 -0.407 - 6CAP H85 194 1.684 3.717 -0.538 - 6CAP H86 195 1.862 3.846 -0.597 - 6CAP H87 196 1.850 4.024 -0.616 - 6CAP H88 197 1.846 3.951 -0.459 - 4.35437 4.35437 4.35437 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132000.0 - 197 - 1TET C1 1 1.520 2.623 -0.016 - 1TET O1 2 1.623 2.688 0.011 - 1TET C2 3 1.419 2.606 0.090 - 1TET C3 4 1.441 2.635 0.228 - 1TET C4 5 1.333 2.617 0.320 - 1TET C5 6 1.206 2.586 0.270 - 1TET C6 7 1.093 2.578 0.366 - 1TET C7 8 1.065 2.473 0.459 - 1TET C8 9 0.946 2.484 0.535 - 1TET C9 10 0.859 2.592 0.524 - 1TET O2 11 0.756 2.587 0.619 - 1TET C10 12 0.652 2.683 0.621 - 1TET C11 13 0.890 2.692 0.435 - 1TET C12 14 1.006 2.688 0.364 - 1TET C13 15 1.148 2.352 0.485 - 1TET C14 16 1.148 2.290 0.605 - 1TET C15 17 1.201 2.160 0.619 - 1TET C16 18 1.265 2.093 0.512 - 1TET C17 19 1.271 2.159 0.394 - 1TET C18 20 1.220 2.287 0.382 - 1TET C19 21 1.331 2.091 0.270 - 1TET N1 22 1.451 2.164 0.231 - 1TET C20 23 1.241 2.084 0.147 - 1TET C21 24 1.185 2.563 0.136 - 1TET C22 25 1.291 2.572 0.047 - 1TET H1 26 1.541 2.660 0.261 - 1TET H2 27 1.354 2.641 0.425 - 1TET H3 28 0.912 2.411 0.607 - 1TET H4 29 0.586 2.658 0.705 - 1TET H5 30 0.598 2.691 0.525 - 1TET H6 31 0.681 2.784 0.653 - 1TET H7 32 0.830 2.781 0.423 - 1TET H8 33 1.027 2.770 0.297 - 1TET H9 34 1.112 2.354 0.685 - 1TET H10 35 1.198 2.117 0.718 - 1TET H11 36 1.292 1.988 0.524 - 1TET H12 37 1.215 2.334 0.284 - 1TET H13 38 1.348 1.986 0.297 - 1TET H14 39 1.446 2.264 0.247 - 1TET H15 40 1.243 2.174 0.085 - 1TET H16 41 1.139 2.064 0.180 - 1TET H17 42 1.280 2.000 0.091 - 1TET H18 43 1.084 2.545 0.099 - 1TET H19 44 1.262 2.564 -0.058 - 2TET C23 45 1.577 2.104 0.208 - 2TET O3 46 1.583 1.982 0.224 - 2TET C24 47 1.701 2.189 0.201 - 2TET C25 48 1.690 2.328 0.173 - 2TET C26 49 1.801 2.406 0.174 - 2TET C27 50 1.930 2.351 0.195 - 2TET C28 51 2.051 2.436 0.198 - 2TET C29 52 2.049 2.574 0.248 - 2TET C30 53 2.164 2.649 0.227 - 2TET C31 54 2.285 2.599 0.172 - 2TET O4 55 2.391 2.685 0.162 - 2TET C32 56 2.525 2.632 0.160 - 2TET C33 57 2.281 2.468 0.121 - 2TET C34 58 2.167 2.389 0.135 - 2TET C35 59 1.940 2.635 0.325 - 2TET C36 60 1.882 2.584 0.442 - 2TET C37 61 1.785 2.653 0.514 - 2TET C38 62 1.733 2.768 0.464 - 2TET C39 63 1.787 2.821 0.342 - 2TET C40 64 1.888 2.760 0.273 - 2TET C41 65 1.735 2.961 0.294 - 2TET N2 66 1.624 2.934 0.193 - 2TET C42 67 1.842 3.060 0.241 - 2TET C43 68 1.941 2.216 0.228 - 2TET C44 69 1.823 2.136 0.233 - 2TET H20 70 1.598 2.374 0.138 - 2TET H21 71 1.789 2.512 0.156 - 2TET H22 72 2.164 2.754 0.256 - 2TET H23 73 2.605 2.705 0.162 - 2TET H24 74 2.527 2.568 0.071 - 2TET H25 75 2.537 2.560 0.242 - 2TET H26 76 2.367 2.416 0.082 - 2TET H27 77 2.168 2.285 0.101 - 2TET H28 78 1.915 2.487 0.478 - 2TET H29 79 1.745 2.622 0.611 - 2TET H30 80 1.656 2.820 0.521 - 2TET H31 81 1.924 2.793 0.176 - 2TET H32 82 1.693 3.007 0.385 - 2TET H33 83 1.635 2.851 0.134 - 2TET H34 84 1.883 3.019 0.149 - 2TET H35 85 1.928 3.078 0.307 - 2TET H36 86 1.798 3.158 0.219 - 2TET H37 87 2.033 2.170 0.261 - 2TET H38 88 1.828 2.034 0.270 - 3TET C45 89 1.499 2.982 0.202 - 3TET O5 90 1.472 3.044 0.305 - 3TET C46 91 1.396 2.959 0.101 - 3TET C47 92 1.260 2.968 0.149 - 3TET C48 93 1.164 2.949 0.060 - 3TET C49 94 1.186 2.925 -0.081 - 3TET C50 95 1.075 2.900 -0.167 - 3TET C51 96 1.046 2.958 -0.292 - 3TET C52 97 0.935 2.916 -0.359 - 3TET C53 98 0.850 2.813 -0.311 - 3TET O6 99 0.747 2.756 -0.383 - 3TET C54 100 0.711 2.817 -0.508 - 3TET C55 101 0.877 2.753 -0.191 - 3TET C56 102 0.988 2.795 -0.118 - 3TET C57 103 1.131 3.060 -0.355 - 3TET C58 104 1.161 3.062 -0.495 - 3TET C59 105 1.246 3.162 -0.543 - 3TET C60 106 1.284 3.266 -0.457 - 3TET C61 107 1.256 3.267 -0.319 - 3TET C62 108 1.184 3.164 -0.270 - 3TET C63 109 1.322 3.361 -0.222 - 3TET N3 110 1.360 3.488 -0.295 - 3TET C64 111 1.442 3.293 -0.163 - 3TET C65 112 1.320 2.914 -0.122 - 3TET C66 113 1.424 2.934 -0.035 - 3TET H39 114 1.242 2.980 0.255 - 3TET H40 115 1.062 2.954 0.101 - 3TET H41 116 0.926 2.949 -0.462 - 3TET H42 117 0.631 2.758 -0.551 - 3TET H43 118 0.800 2.817 -0.571 - 3TET H44 119 0.677 2.919 -0.485 - 3TET H45 120 0.826 2.666 -0.151 - 3TET H46 121 1.015 2.745 -0.026 - 3TET H47 122 1.116 2.985 -0.556 - 3TET H48 123 1.279 3.173 -0.646 - 3TET H49 124 1.340 3.347 -0.503 - 3TET H50 125 1.155 3.175 -0.166 - 3TET H51 126 1.253 3.396 -0.144 - 3TET H52 127 1.405 3.483 -0.387 - 3TET H53 128 1.498 3.353 -0.090 - 3TET H54 129 1.515 3.268 -0.242 - 3TET H55 130 1.411 3.199 -0.117 - 3TET H56 131 1.343 2.883 -0.223 - 3TET H57 132 1.526 2.927 -0.070 - 4TET C67 133 1.348 3.616 -0.238 - 4TET O7 134 1.330 3.630 -0.118 - 4TET C68 135 1.368 3.735 -0.330 - 4TET C69 136 1.387 3.858 -0.270 - 4TET C70 137 1.410 3.976 -0.346 - 4TET C71 138 1.403 3.974 -0.492 - 4TET C72 139 1.430 4.089 -0.578 - 4TET C73 140 1.514 4.083 -0.698 - 4TET C74 141 1.530 4.208 -0.762 - 4TET C75 142 1.471 4.330 -0.721 - 4TET O8 143 1.487 4.447 -0.784 - 4TET C76 144 1.422 4.462 -0.908 - 4TET C77 145 1.392 4.330 -0.614 - 4TET C78 146 1.366 4.210 -0.546 - 4TET C79 147 1.606 3.973 -0.733 - 4TET C80 148 1.634 3.949 -0.868 - 4TET C81 149 1.721 3.843 -0.904 - 4TET C82 150 1.763 3.759 -0.803 - 4TET C83 151 1.751 3.786 -0.669 - 4TET C84 152 1.668 3.891 -0.636 - 4TET C85 153 1.821 3.695 -0.569 - 4TET N4 154 1.721 3.600 -0.510 - 4TET C86 155 1.892 3.766 -0.455 - 4TET C87 156 1.379 3.852 -0.545 - 4TET C88 157 1.370 3.732 -0.470 - 4TET H58 158 1.394 3.869 -0.163 - 4TET H59 159 1.438 4.067 -0.293 - 4TET H60 160 1.600 4.211 -0.844 - 4TET H61 161 1.452 4.379 -0.973 - 4TET H62 162 1.446 4.558 -0.954 - 4TET H63 163 1.313 4.460 -0.898 - 4TET H64 164 1.340 4.416 -0.576 - 4TET H65 165 1.299 4.206 -0.461 - 4TET H66 166 1.594 4.008 -0.950 - 4TET H67 167 1.758 3.818 -1.002 - 4TET H68 168 1.828 3.677 -0.830 - 4TET H69 169 1.652 3.915 -0.532 - 4TET H70 170 1.897 3.639 -0.624 - 4TET H71 171 1.667 3.630 -0.429 - 4TET H72 172 1.946 3.687 -0.402 - 4TET H73 173 1.828 3.832 -0.397 - 4TET H74 174 1.954 3.840 -0.507 - 4TET H75 175 1.377 3.849 -0.654 - 4TET H76 176 1.363 3.634 -0.516 - 5CAP C89 177 1.607 2.578 -0.235 - 5CAP O9 178 1.499 2.558 -0.138 - 5CAP H77 179 1.605 2.680 -0.274 - 5CAP H78 180 1.602 2.504 -0.315 - 5CAP H79 181 1.707 2.572 -0.193 - 6CAP C90 182 1.490 3.468 -0.837 - 6CAP C91 183 1.623 3.398 -0.796 - 6CAP C92 184 1.708 3.386 -0.924 - 6CAP C93 185 1.597 3.251 -0.743 - 6CAP O10 186 1.710 3.467 -0.708 - 6CAP C94 187 1.665 3.502 -0.584 - 6CAP O11 188 1.566 3.452 -0.526 - 6CAP H80 189 1.508 3.570 -0.875 - 6CAP H81 190 1.426 3.478 -0.749 - 6CAP H82 191 1.433 3.406 -0.904 - 6CAP H83 192 1.732 3.487 -0.958 - 6CAP H84 193 1.656 3.336 -1.006 - 6CAP H85 194 1.808 3.341 -0.916 - 6CAP H86 195 1.682 3.201 -0.696 - 6CAP H87 196 1.511 3.251 -0.675 - 6CAP H88 197 1.572 3.187 -0.829 - 4.35355 4.35355 4.35355 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152000.0 - 197 - 1TET C1 1 0.988 2.069 0.710 - 1TET O1 2 0.908 2.062 0.618 - 1TET C2 3 1.009 2.196 0.775 - 1TET C3 4 0.928 2.310 0.742 - 1TET C4 5 0.948 2.433 0.812 - 1TET C5 6 1.047 2.447 0.904 - 1TET C6 7 1.069 2.575 0.975 - 1TET C7 8 1.093 2.698 0.913 - 1TET C8 9 1.107 2.813 0.994 - 1TET C9 10 1.092 2.809 1.132 - 1TET O2 11 1.106 2.930 1.196 - 1TET C10 12 1.133 2.927 1.339 - 1TET C11 13 1.067 2.687 1.186 - 1TET C12 14 1.059 2.573 1.110 - 1TET C13 15 1.100 2.715 0.769 - 1TET C14 16 1.043 2.821 0.696 - 1TET C15 17 1.061 2.834 0.556 - 1TET C16 18 1.128 2.739 0.485 - 1TET C17 19 1.194 2.638 0.551 - 1TET C18 20 1.180 2.631 0.692 - 1TET C19 21 1.262 2.531 0.469 - 1TET N1 22 1.382 2.584 0.412 - 1TET C20 23 1.179 2.475 0.353 - 1TET C21 24 1.121 2.340 0.939 - 1TET C22 25 1.116 2.220 0.869 - 1TET H1 26 0.846 2.311 0.673 - 1TET H2 27 0.878 2.512 0.787 - 1TET H3 28 1.126 2.911 0.951 - 1TET H4 29 1.041 2.915 1.398 - 1TET H5 30 1.179 3.022 1.368 - 1TET H6 31 1.203 2.846 1.367 - 1TET H7 32 1.052 2.685 1.293 - 1TET H8 33 1.048 2.476 1.155 - 1TET H9 34 0.981 2.899 0.739 - 1TET H10 35 1.015 2.914 0.498 - 1TET H11 36 1.128 2.752 0.378 - 1TET H12 37 1.232 2.548 0.740 - 1TET H13 38 1.288 2.447 0.535 - 1TET H14 39 1.381 2.606 0.312 - 1TET H15 40 1.232 2.399 0.294 - 1TET H16 41 1.149 2.558 0.288 - 1TET H17 42 1.092 2.433 0.402 - 1TET H18 43 1.200 2.350 1.014 - 1TET H19 44 1.188 2.141 0.892 - 2TET C23 45 1.490 2.627 0.493 - 2TET O3 46 1.480 2.618 0.617 - 2TET C24 47 1.621 2.671 0.438 - 2TET C25 48 1.637 2.704 0.300 - 2TET C26 49 1.756 2.737 0.247 - 2TET C27 50 1.873 2.748 0.323 - 2TET C28 51 2.002 2.756 0.256 - 2TET C29 52 2.023 2.867 0.166 - 2TET C30 53 2.149 2.877 0.104 - 2TET C31 54 2.251 2.782 0.116 - 2TET O4 55 2.364 2.798 0.039 - 2TET C32 56 2.446 2.681 0.028 - 2TET C33 57 2.221 2.672 0.202 - 2TET C34 58 2.099 2.660 0.273 - 2TET C35 59 1.931 2.985 0.165 - 2TET C36 60 1.871 3.045 0.277 - 2TET C37 61 1.784 3.154 0.268 - 2TET C38 62 1.759 3.207 0.138 - 2TET C39 63 1.814 3.150 0.022 - 2TET C40 64 1.908 3.043 0.038 - 2TET C41 65 1.787 3.224 -0.106 - 2TET N2 66 1.674 3.172 -0.173 - 2TET C42 67 1.902 3.220 -0.209 - 2TET C43 68 1.861 2.724 0.461 - 2TET C44 69 1.739 2.680 0.518 - 2TET H20 70 1.554 2.689 0.231 - 2TET H21 71 1.760 2.754 0.140 - 2TET H22 72 2.173 2.970 0.053 - 2TET H23 73 2.507 2.692 -0.062 - 2TET H24 74 2.395 2.585 0.016 - 2TET H25 75 2.513 2.666 0.113 - 2TET H26 76 2.299 2.598 0.215 - 2TET H27 77 2.061 2.578 0.334 - 2TET H28 78 1.892 3.006 0.376 - 2TET H29 79 1.753 3.200 0.361 - 2TET H30 80 1.702 3.298 0.132 - 2TET H31 81 1.952 2.997 -0.051 - 2TET H32 82 1.765 3.326 -0.073 - 2TET H33 83 1.695 3.079 -0.209 - 2TET H34 84 1.865 3.269 -0.299 - 2TET H35 85 1.931 3.120 -0.244 - 2TET H36 86 1.984 3.279 -0.169 - 2TET H37 87 1.949 2.734 0.526 - 2TET H38 88 1.727 2.678 0.626 - 3TET C45 89 1.575 3.249 -0.237 - 3TET O5 90 1.578 3.369 -0.234 - 3TET C46 91 1.478 3.183 -0.327 - 3TET C47 92 1.400 3.255 -0.418 - 3TET C48 93 1.308 3.194 -0.501 - 3TET C49 94 1.291 3.055 -0.501 - 3TET C50 95 1.197 2.995 -0.595 - 3TET C51 96 1.224 2.883 -0.677 - 3TET C52 97 1.124 2.825 -0.748 - 3TET C53 98 0.992 2.875 -0.734 - 3TET O6 99 0.903 2.813 -0.815 - 3TET C54 100 0.771 2.855 -0.823 - 3TET C55 101 0.965 2.984 -0.654 - 3TET C56 102 1.067 3.049 -0.584 - 3TET C57 103 1.363 2.832 -0.690 - 3TET C58 104 1.405 2.700 -0.670 - 3TET C59 105 1.532 2.659 -0.710 - 3TET C60 106 1.621 2.759 -0.760 - 3TET C61 107 1.584 2.886 -0.778 - 3TET C62 108 1.454 2.924 -0.733 - 3TET C63 109 1.680 2.986 -0.838 - 3TET N3 110 1.690 3.107 -0.758 - 3TET C64 111 1.638 3.014 -0.980 - 3TET C65 112 1.367 2.980 -0.407 - 3TET C66 113 1.460 3.044 -0.324 - 3TET H39 114 1.416 3.362 -0.425 - 3TET H40 115 1.255 3.261 -0.569 - 3TET H41 116 1.144 2.734 -0.805 - 3TET H42 117 0.712 2.798 -0.895 - 3TET H43 118 0.772 2.958 -0.859 - 3TET H44 119 0.718 2.855 -0.728 - 3TET H45 120 0.860 3.002 -0.632 - 3TET H46 121 1.049 3.126 -0.510 - 3TET H47 122 1.325 2.635 -0.636 - 3TET H48 123 1.561 2.555 -0.709 - 3TET H49 124 1.715 2.722 -0.801 - 3TET H50 125 1.424 3.029 -0.733 - 3TET H51 126 1.781 2.943 -0.836 - 3TET H52 127 1.600 3.154 -0.745 - 3TET H53 128 1.714 3.079 -1.022 - 3TET H54 129 1.546 3.073 -0.979 - 3TET H55 130 1.629 2.918 -1.032 - 3TET H56 131 1.369 2.872 -0.404 - 3TET H57 132 1.514 2.985 -0.250 - 4TET C67 133 1.789 3.196 -0.779 - 4TET O7 134 1.882 3.172 -0.855 - 4TET C68 135 1.786 3.329 -0.712 - 4TET C69 136 1.866 3.434 -0.761 - 4TET C70 137 1.873 3.555 -0.695 - 4TET C71 138 1.809 3.583 -0.572 - 4TET C72 139 1.822 3.710 -0.496 - 4TET C73 140 1.706 3.785 -0.456 - 4TET C74 141 1.725 3.910 -0.394 - 4TET C75 142 1.854 3.967 -0.376 - 4TET O8 143 1.851 4.092 -0.328 - 4TET C76 144 1.970 4.156 -0.275 - 4TET C77 145 1.962 3.895 -0.425 - 4TET C78 146 1.947 3.772 -0.484 - 4TET C79 147 1.566 3.737 -0.467 - 4TET C80 148 1.490 3.711 -0.353 - 4TET C81 149 1.358 3.659 -0.371 - 4TET C82 150 1.299 3.641 -0.495 - 4TET C83 151 1.381 3.657 -0.607 - 4TET C84 152 1.511 3.710 -0.591 - 4TET C85 153 1.337 3.616 -0.747 - 4TET N4 154 1.419 3.514 -0.801 - 4TET C86 155 1.351 3.746 -0.828 - 4TET C87 156 1.734 3.478 -0.519 - 4TET C88 157 1.722 3.357 -0.583 - 4TET H58 158 1.916 3.424 -0.856 - 4TET H59 159 1.932 3.636 -0.739 - 4TET H60 160 1.647 3.974 -0.354 - 4TET H61 161 2.008 4.102 -0.187 - 4TET H62 162 1.941 4.258 -0.247 - 4TET H63 163 2.047 4.157 -0.352 - 4TET H64 164 2.064 3.930 -0.407 - 4TET H65 165 2.031 3.723 -0.532 - 4TET H66 166 1.544 3.727 -0.259 - 4TET H67 167 1.299 3.631 -0.284 - 4TET H68 168 1.198 3.600 -0.501 - 4TET H69 169 1.575 3.737 -0.674 - 4TET H70 170 1.233 3.584 -0.748 - 4TET H71 171 1.501 3.482 -0.749 - 4TET H72 172 1.454 3.780 -0.838 - 4TET H73 173 1.290 3.821 -0.778 - 4TET H74 174 1.312 3.730 -0.929 - 4TET H75 175 1.670 3.486 -0.431 - 4TET H76 176 1.661 3.277 -0.545 - 5CAP C89 177 1.021 1.831 0.716 - 5CAP O9 178 1.024 1.965 0.785 - 5CAP H77 179 1.055 1.749 0.780 - 5CAP H78 180 1.078 1.833 0.623 - 5CAP H79 181 0.920 1.798 0.690 - 6CAP C90 182 1.074 3.342 -1.077 - 6CAP C91 183 1.205 3.297 -1.009 - 6CAP C92 184 1.289 3.249 -1.122 - 6CAP C93 185 1.175 3.179 -0.918 - 6CAP O10 186 1.252 3.419 -0.938 - 6CAP C94 187 1.368 3.408 -0.866 - 6CAP O11 188 1.449 3.313 -0.867 - 6CAP H80 189 1.016 3.395 -1.002 - 6CAP H81 190 1.013 3.270 -1.134 - 6CAP H82 191 1.102 3.415 -1.154 - 6CAP H83 192 1.248 3.157 -1.162 - 6CAP H84 193 1.392 3.221 -1.095 - 6CAP H85 194 1.284 3.325 -1.201 - 6CAP H86 195 1.268 3.127 -0.889 - 6CAP H87 196 1.133 3.214 -0.824 - 6CAP H88 197 1.105 3.113 -0.971 - 4.35924 4.35924 4.35924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166000.0 - 197 - 1TET C1 1 1.196 3.186 -0.384 - 1TET O1 2 1.303 3.135 -0.411 - 1TET C2 3 1.148 3.174 -0.248 - 1TET C3 4 1.025 3.235 -0.205 - 1TET C4 5 0.984 3.236 -0.073 - 1TET C5 6 1.057 3.166 0.023 - 1TET C6 7 0.993 3.153 0.155 - 1TET C7 8 0.983 3.029 0.222 - 1TET C8 9 0.918 3.020 0.341 - 1TET C9 10 0.864 3.130 0.411 - 1TET O2 11 0.811 3.111 0.537 - 1TET C10 12 0.749 3.229 0.595 - 1TET C11 13 0.885 3.253 0.346 - 1TET C12 14 0.945 3.265 0.219 - 1TET C13 15 1.032 2.903 0.166 - 1TET C14 16 0.980 2.852 0.044 - 1TET C15 17 1.020 2.721 0.000 - 1TET C16 18 1.118 2.654 0.074 - 1TET C17 19 1.183 2.711 0.190 - 1TET C18 20 1.132 2.835 0.234 - 1TET C19 21 1.293 2.638 0.267 - 1TET N1 22 1.422 2.639 0.192 - 1TET C20 23 1.262 2.493 0.310 - 1TET C21 24 1.173 3.095 -0.020 - 1TET C22 25 1.218 3.098 -0.154 - 1TET H1 26 0.971 3.299 -0.274 - 1TET H2 27 0.896 3.294 -0.046 - 1TET H3 28 0.912 2.920 0.384 - 1TET H4 29 0.663 3.267 0.537 - 1TET H5 30 0.826 3.307 0.603 - 1TET H6 31 0.726 3.211 0.700 - 1TET H7 32 0.853 3.346 0.391 - 1TET H8 33 0.937 3.365 0.176 - 1TET H9 34 0.903 2.908 -0.009 - 1TET H10 35 0.969 2.671 -0.082 - 1TET H11 36 1.136 2.551 0.045 - 1TET H12 37 1.174 2.873 0.326 - 1TET H13 38 1.307 2.702 0.355 - 1TET H14 39 1.424 2.616 0.093 - 1TET H15 40 1.332 2.448 0.381 - 1TET H16 41 1.264 2.426 0.223 - 1TET H17 42 1.163 2.492 0.356 - 1TET H18 43 1.240 3.051 0.054 - 1TET H19 44 1.312 3.045 -0.168 - 2TET C23 45 1.544 2.635 0.258 - 2TET O3 46 1.538 2.658 0.378 - 2TET C24 47 1.673 2.613 0.191 - 2TET C25 48 1.681 2.563 0.060 - 2TET C26 49 1.806 2.528 0.007 - 2TET C27 50 1.924 2.547 0.078 - 2TET C28 51 2.051 2.487 0.032 - 2TET C29 52 2.168 2.567 -0.000 - 2TET C30 53 2.279 2.497 -0.050 - 2TET C31 54 2.281 2.359 -0.073 - 2TET O4 55 2.394 2.289 -0.114 - 2TET C32 56 2.522 2.337 -0.078 - 2TET C33 57 2.164 2.286 -0.061 - 2TET C34 58 2.053 2.348 -0.009 - 2TET C35 59 2.179 2.716 0.021 - 2TET C36 60 2.296 2.770 0.081 - 2TET C37 61 2.316 2.909 0.090 - 2TET C38 62 2.219 3.000 0.048 - 2TET C39 63 2.105 2.950 -0.015 - 2TET C40 64 2.088 2.809 -0.026 - 2TET C41 65 1.997 3.048 -0.062 - 2TET N2 66 1.890 2.974 -0.122 - 2TET C42 67 2.054 3.139 -0.173 - 2TET C43 68 1.914 2.604 0.206 - 2TET C44 69 1.796 2.635 0.263 - 2TET H20 70 1.588 2.541 0.008 - 2TET H21 71 1.807 2.477 -0.089 - 2TET H22 72 2.363 2.553 -0.087 - 2TET H23 73 2.596 2.256 -0.083 - 2TET H24 74 2.530 2.392 0.016 - 2TET H25 75 2.552 2.408 -0.155 - 2TET H26 76 2.162 2.181 -0.090 - 2TET H27 77 1.962 2.292 0.007 - 2TET H28 78 2.379 2.707 0.111 - 2TET H29 79 2.403 2.957 0.135 - 2TET H30 80 2.241 3.105 0.063 - 2TET H31 81 2.004 2.762 -0.076 - 2TET H32 82 1.970 3.116 0.018 - 2TET H33 83 1.892 2.936 -0.216 - 2TET H34 84 1.970 3.180 -0.232 - 2TET H35 85 2.113 3.068 -0.232 - 2TET H36 86 2.116 3.223 -0.139 - 2TET H37 87 2.006 2.604 0.265 - 2TET H38 88 1.795 2.664 0.367 - 3TET C45 89 1.775 2.941 -0.049 - 3TET O5 90 1.767 2.974 0.069 - 3TET C46 91 1.679 2.852 -0.113 - 3TET C47 92 1.712 2.751 -0.210 - 3TET C48 93 1.605 2.681 -0.278 - 3TET C49 94 1.475 2.704 -0.239 - 3TET C50 95 1.368 2.630 -0.305 - 3TET C51 96 1.353 2.611 -0.448 - 3TET C52 97 1.257 2.525 -0.502 - 3TET C53 98 1.166 2.459 -0.425 - 3TET O6 99 1.064 2.393 -0.484 - 3TET C54 100 1.022 2.275 -0.426 - 3TET C55 101 1.178 2.476 -0.288 - 3TET C56 102 1.278 2.550 -0.230 - 3TET C57 103 1.450 2.671 -0.542 - 3TET C58 104 1.516 2.595 -0.637 - 3TET C59 105 1.602 2.651 -0.733 - 3TET C60 106 1.625 2.789 -0.728 - 3TET C61 107 1.563 2.871 -0.634 - 3TET C62 108 1.474 2.811 -0.547 - 3TET C63 109 1.570 3.021 -0.645 - 3TET N3 110 1.560 3.088 -0.516 - 3TET C64 111 1.440 3.066 -0.716 - 3TET C65 112 1.449 2.788 -0.127 - 3TET C66 113 1.546 2.860 -0.066 - 3TET H39 114 1.812 2.751 -0.251 - 3TET H40 115 1.609 2.607 -0.357 - 3TET H41 116 1.245 2.521 -0.610 - 3TET H42 117 0.989 2.290 -0.322 - 3TET H43 118 1.105 2.204 -0.415 - 3TET H44 119 0.942 2.227 -0.481 - 3TET H45 120 1.109 2.430 -0.218 - 3TET H46 121 1.277 2.554 -0.121 - 3TET H47 122 1.497 2.490 -0.653 - 3TET H48 123 1.649 2.583 -0.804 - 3TET H49 124 1.691 2.837 -0.799 - 3TET H50 125 1.421 2.878 -0.479 - 3TET H51 126 1.662 3.048 -0.699 - 3TET H52 127 1.469 3.082 -0.472 - 3TET H53 128 1.445 3.021 -0.816 - 3TET H54 129 1.438 3.176 -0.716 - 3TET H55 130 1.353 3.020 -0.668 - 3TET H56 131 1.346 2.799 -0.092 - 3TET H57 132 1.519 2.925 0.016 - 4TET C67 133 1.668 3.159 -0.458 - 4TET O7 134 1.771 3.180 -0.527 - 4TET C68 135 1.664 3.213 -0.320 - 4TET C69 136 1.737 3.326 -0.282 - 4TET C70 137 1.720 3.376 -0.156 - 4TET C71 138 1.641 3.311 -0.059 - 4TET C72 139 1.615 3.376 0.073 - 4TET C73 140 1.578 3.512 0.089 - 4TET C74 141 1.578 3.569 0.219 - 4TET C75 142 1.576 3.491 0.340 - 4TET O8 143 1.567 3.537 0.469 - 4TET C76 144 1.593 3.672 0.501 - 4TET C77 145 1.591 3.355 0.320 - 4TET C78 146 1.611 3.297 0.191 - 4TET C79 147 1.541 3.604 -0.023 - 4TET C80 148 1.600 3.734 -0.027 - 4TET C81 149 1.574 3.820 -0.135 - 4TET C82 150 1.501 3.772 -0.243 - 4TET C83 151 1.439 3.646 -0.250 - 4TET C84 152 1.460 3.565 -0.133 - 4TET C85 153 1.383 3.580 -0.383 - 4TET N4 154 1.246 3.538 -0.364 - 4TET C86 155 1.471 3.459 -0.418 - 4TET C87 156 1.571 3.196 -0.094 - 4TET C88 157 1.589 3.145 -0.221 - 4TET H58 158 1.800 3.374 -0.355 - 4TET H59 159 1.763 3.473 -0.130 - 4TET H60 160 1.562 3.675 0.235 - 4TET H61 161 1.603 3.683 0.609 - 4TET H62 162 1.505 3.729 0.468 - 4TET H63 163 1.682 3.720 0.458 - 4TET H64 164 1.601 3.283 0.401 - 4TET H65 165 1.638 3.191 0.194 - 4TET H66 166 1.675 3.763 0.047 - 4TET H67 167 1.625 3.916 -0.143 - 4TET H68 168 1.489 3.837 -0.329 - 4TET H69 169 1.422 3.464 -0.122 - 4TET H70 170 1.384 3.654 -0.462 - 4TET H71 171 1.220 3.446 -0.328 - 4TET H72 172 1.576 3.483 -0.438 - 4TET H73 173 1.447 3.423 -0.519 - 4TET H74 174 1.454 3.376 -0.349 - 4TET H75 175 1.501 3.142 -0.032 - 4TET H76 176 1.535 3.057 -0.255 - 5CAP C89 177 1.180 3.297 -0.595 - 5CAP O9 178 1.129 3.271 -0.462 - 5CAP H77 179 1.287 3.315 -0.591 - 5CAP H78 180 1.128 3.386 -0.633 - 5CAP H79 181 1.157 3.211 -0.659 - 6CAP C90 182 0.798 3.542 -0.319 - 6CAP C91 183 0.896 3.621 -0.398 - 6CAP C92 184 0.893 3.762 -0.350 - 6CAP C93 185 0.853 3.610 -0.549 - 6CAP O10 186 1.015 3.547 -0.376 - 6CAP C94 187 1.137 3.608 -0.406 - 6CAP O11 188 1.148 3.712 -0.474 - 6CAP H80 189 0.833 3.534 -0.215 - 6CAP H81 190 0.798 3.437 -0.348 - 6CAP H82 191 0.700 3.587 -0.326 - 6CAP H83 192 0.792 3.803 -0.342 - 6CAP H84 193 0.940 3.829 -0.423 - 6CAP H85 194 0.939 3.771 -0.252 - 6CAP H86 195 0.841 3.503 -0.568 - 6CAP H87 196 0.754 3.656 -0.563 - 6CAP H88 197 0.931 3.659 -0.609 - 4.34237 4.34237 4.34237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170000.0 - 197 - 1TET C1 1 1.602 2.404 0.485 - 1TET O1 2 1.709 2.367 0.530 - 1TET C2 3 1.550 2.543 0.528 - 1TET C3 4 1.632 2.636 0.600 - 1TET C4 5 1.584 2.764 0.624 - 1TET C5 6 1.454 2.800 0.596 - 1TET C6 7 1.410 2.942 0.628 - 1TET C7 8 1.316 3.013 0.553 - 1TET C8 9 1.283 3.145 0.591 - 1TET C9 10 1.338 3.210 0.697 - 1TET O2 11 1.309 3.344 0.714 - 1TET C10 12 1.376 3.425 0.817 - 1TET C11 13 1.425 3.133 0.779 - 1TET C12 14 1.463 3.004 0.743 - 1TET C13 15 1.253 2.961 0.431 - 1TET C14 16 1.110 2.962 0.416 - 1TET C15 17 1.053 2.911 0.302 - 1TET C16 18 1.133 2.843 0.208 - 1TET C17 19 1.270 2.842 0.219 - 1TET C18 20 1.331 2.909 0.327 - 1TET C19 21 1.357 2.786 0.104 - 1TET N1 22 1.473 2.721 0.158 - 1TET C20 23 1.404 2.906 0.017 - 1TET C21 24 1.365 2.700 0.546 - 1TET C22 25 1.416 2.578 0.499 - 1TET H1 26 1.729 2.609 0.640 - 1TET H2 27 1.654 2.833 0.672 - 1TET H3 28 1.214 3.198 0.526 - 1TET H4 29 1.336 3.527 0.814 - 1TET H5 30 1.482 3.432 0.791 - 1TET H6 31 1.368 3.394 0.922 - 1TET H7 32 1.464 3.176 0.871 - 1TET H8 33 1.521 2.940 0.809 - 1TET H9 34 1.054 3.014 0.493 - 1TET H10 35 0.946 2.913 0.292 - 1TET H11 36 1.082 2.809 0.118 - 1TET H12 37 1.437 2.917 0.341 - 1TET H13 38 1.296 2.716 0.046 - 1TET H14 39 1.555 2.781 0.173 - 1TET H15 40 1.327 2.984 0.008 - 1TET H16 41 1.438 2.867 -0.078 - 1TET H17 42 1.495 2.953 0.058 - 1TET H18 43 1.260 2.721 0.532 - 1TET H19 44 1.359 2.506 0.442 - 2TET C23 45 1.500 2.586 0.140 - 2TET O3 46 1.415 2.509 0.096 - 2TET C24 47 1.638 2.543 0.168 - 2TET C25 48 1.732 2.618 0.246 - 2TET C26 49 1.860 2.564 0.274 - 2TET C27 50 1.898 2.433 0.235 - 2TET C28 51 2.023 2.366 0.278 - 2TET C29 52 2.145 2.435 0.276 - 2TET C30 53 2.262 2.383 0.335 - 2TET C31 54 2.261 2.253 0.388 - 2TET O4 55 2.370 2.218 0.460 - 2TET C32 56 2.382 2.081 0.483 - 2TET C33 57 2.140 2.184 0.387 - 2TET C34 58 2.027 2.237 0.329 - 2TET C35 59 2.171 2.554 0.195 - 2TET C36 60 2.249 2.659 0.245 - 2TET C37 61 2.274 2.767 0.160 - 2TET C38 62 2.225 2.772 0.024 - 2TET C39 63 2.154 2.665 -0.031 - 2TET C40 64 2.130 2.556 0.059 - 2TET C41 65 2.104 2.669 -0.172 - 2TET N2 66 1.955 2.682 -0.176 - 2TET C42 67 2.150 2.540 -0.246 - 2TET C43 68 1.809 2.364 0.151 - 2TET C44 69 1.686 2.413 0.121 - 2TET H20 70 1.706 2.714 0.289 - 2TET H21 71 1.928 2.616 0.340 - 2TET H22 72 2.362 2.424 0.325 - 2TET H23 73 2.331 2.046 0.574 - 2TET H24 74 2.489 2.067 0.504 - 2TET H25 75 2.359 2.019 0.397 - 2TET H26 76 2.132 2.080 0.422 - 2TET H27 77 1.937 2.178 0.342 - 2TET H28 78 2.285 2.658 0.347 - 2TET H29 79 2.327 2.850 0.206 - 2TET H30 80 2.262 2.854 -0.036 - 2TET H31 81 2.058 2.482 0.027 - 2TET H32 82 2.162 2.755 -0.205 - 2TET H33 83 1.899 2.621 -0.116 - 2TET H34 84 2.171 2.568 -0.350 - 2TET H35 85 2.072 2.464 -0.232 - 2TET H36 86 2.242 2.494 -0.208 - 2TET H37 87 1.842 2.264 0.125 - 2TET H38 88 1.618 2.354 0.060 - 3TET C45 89 1.888 2.729 -0.284 - 3TET O5 90 1.955 2.793 -0.369 - 3TET C46 91 1.742 2.715 -0.303 - 3TET C47 92 1.667 2.651 -0.200 - 3TET C48 93 1.531 2.630 -0.233 - 3TET C49 94 1.467 2.666 -0.350 - 3TET C50 95 1.319 2.631 -0.366 - 3TET C51 96 1.219 2.711 -0.436 - 3TET C52 97 1.085 2.663 -0.445 - 3TET C53 98 1.044 2.544 -0.379 - 3TET O6 99 0.913 2.499 -0.373 - 3TET C54 100 0.820 2.544 -0.468 - 3TET C55 101 1.141 2.467 -0.306 - 3TET C56 102 1.272 2.511 -0.308 - 3TET C57 103 1.244 2.843 -0.498 - 3TET C58 104 1.201 2.879 -0.628 - 3TET C59 105 1.235 3.001 -0.681 - 3TET C60 106 1.299 3.097 -0.607 - 3TET C61 107 1.339 3.065 -0.473 - 3TET C62 108 1.311 2.941 -0.422 - 3TET C63 109 1.404 3.168 -0.386 - 3TET N3 110 1.337 3.292 -0.403 - 3TET C64 111 1.548 3.190 -0.436 - 3TET C65 112 1.545 2.725 -0.451 - 3TET C66 113 1.686 2.752 -0.423 - 3TET H39 114 1.712 2.619 -0.108 - 3TET H40 115 1.472 2.576 -0.160 - 3TET H41 116 1.011 2.725 -0.493 - 3TET H42 117 0.847 2.515 -0.570 - 3TET H43 118 0.823 2.654 -0.474 - 3TET H44 119 0.719 2.514 -0.445 - 3TET H45 120 1.111 2.374 -0.260 - 3TET H46 121 1.337 2.438 -0.260 - 3TET H47 122 1.147 2.811 -0.693 - 3TET H48 123 1.194 3.018 -0.780 - 3TET H49 124 1.329 3.194 -0.647 - 3TET H50 125 1.346 2.919 -0.322 - 3TET H51 126 1.406 3.146 -0.279 - 3TET H52 127 1.353 3.344 -0.489 - 3TET H53 128 1.550 3.219 -0.541 - 3TET H54 129 1.598 3.096 -0.412 - 3TET H55 130 1.597 3.270 -0.380 - 3TET H56 131 1.509 2.751 -0.549 - 3TET H57 132 1.752 2.787 -0.502 - 4TET C67 133 1.235 3.338 -0.321 - 4TET O7 134 1.222 3.292 -0.207 - 4TET C68 135 1.145 3.444 -0.372 - 4TET C69 136 1.086 3.523 -0.266 - 4TET C70 137 1.004 3.631 -0.299 - 4TET C71 138 0.975 3.662 -0.432 - 4TET C72 139 0.889 3.782 -0.469 - 4TET C73 140 0.935 3.887 -0.550 - 4TET C74 141 0.842 3.981 -0.585 - 4TET C75 142 0.698 3.972 -0.553 - 4TET O8 143 0.621 4.076 -0.600 - 4TET C76 144 0.494 4.101 -0.536 - 4TET C77 145 0.663 3.871 -0.465 - 4TET C78 146 0.757 3.779 -0.417 - 4TET C79 147 1.075 3.891 -0.601 - 4TET C80 148 1.105 3.935 -0.736 - 4TET C81 149 1.235 3.939 -0.795 - 4TET C82 150 1.335 3.900 -0.708 - 4TET C83 151 1.314 3.852 -0.573 - 4TET C84 152 1.183 3.854 -0.519 - 4TET C85 153 1.432 3.801 -0.494 - 4TET N4 154 1.428 3.655 -0.501 - 4TET C86 155 1.435 3.859 -0.354 - 4TET C87 156 1.028 3.585 -0.528 - 4TET C88 157 1.110 3.474 -0.498 - 4TET H58 158 1.097 3.493 -0.162 - 4TET H59 159 0.967 3.695 -0.220 - 4TET H60 160 0.866 4.060 -0.656 - 4TET H61 161 0.437 4.167 -0.602 - 4TET H62 162 0.506 4.155 -0.443 - 4TET H63 163 0.443 4.008 -0.510 - 4TET H64 164 0.561 3.859 -0.430 - 4TET H65 165 0.730 3.690 -0.360 - 4TET H66 166 1.019 3.971 -0.793 - 4TET H67 167 1.255 3.985 -0.891 - 4TET H68 168 1.436 3.908 -0.747 - 4TET H69 169 1.171 3.824 -0.415 - 4TET H70 170 1.518 3.837 -0.550 - 4TET H71 171 1.335 3.617 -0.480 - 4TET H72 172 1.438 3.969 -0.362 - 4TET H73 173 1.528 3.838 -0.302 - 4TET H74 174 1.354 3.823 -0.291 - 4TET H75 175 1.006 3.610 -0.630 - 4TET H76 176 1.146 3.415 -0.581 - 5CAP C89 177 1.559 2.196 0.381 - 5CAP O9 178 1.516 2.328 0.411 - 5CAP H77 179 1.519 2.165 0.283 - 5CAP H78 180 1.522 2.129 0.458 - 5CAP H79 181 1.668 2.196 0.373 - 6CAP C90 182 1.746 3.678 -0.841 - 6CAP C91 183 1.627 3.595 -0.806 - 6CAP C92 184 1.661 3.444 -0.821 - 6CAP C93 185 1.515 3.634 -0.912 - 6CAP O10 186 1.597 3.634 -0.668 - 6CAP C94 187 1.483 3.591 -0.611 - 6CAP O11 188 1.420 3.492 -0.633 - 6CAP H80 189 1.829 3.650 -0.774 - 6CAP H81 190 1.727 3.784 -0.828 - 6CAP H82 191 1.774 3.661 -0.945 - 6CAP H83 192 1.571 3.380 -0.816 - 6CAP H84 193 1.723 3.406 -0.740 - 6CAP H85 194 1.709 3.421 -0.917 - 6CAP H86 195 1.476 3.731 -0.881 - 6CAP H87 196 1.545 3.632 -1.017 - 6CAP H88 197 1.428 3.569 -0.902 - 4.34586 4.34586 4.34586 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176000.0 - 197 - 1TET C1 1 0.888 3.347 0.373 - 1TET O1 2 0.800 3.315 0.459 - 1TET C2 3 1.028 3.373 0.425 - 1TET C3 4 1.072 3.350 0.564 - 1TET C4 5 1.199 3.380 0.599 - 1TET C5 6 1.299 3.419 0.511 - 1TET C6 7 1.439 3.450 0.563 - 1TET C7 8 1.558 3.436 0.483 - 1TET C8 9 1.680 3.477 0.537 - 1TET C9 10 1.695 3.539 0.668 - 1TET O2 11 1.819 3.594 0.704 - 1TET C10 12 1.827 3.687 0.816 - 1TET C11 13 1.576 3.550 0.740 - 1TET C12 14 1.451 3.507 0.696 - 1TET C13 15 1.564 3.371 0.348 - 1TET C14 16 1.622 3.444 0.244 - 1TET C15 17 1.644 3.379 0.127 - 1TET C16 18 1.611 3.246 0.107 - 1TET C17 19 1.539 3.180 0.205 - 1TET C18 20 1.516 3.242 0.330 - 1TET C19 21 1.499 3.034 0.185 - 1TET N1 22 1.609 2.957 0.138 - 1TET C20 23 1.384 3.023 0.085 - 1TET C21 24 1.265 3.434 0.378 - 1TET C22 25 1.135 3.409 0.334 - 1TET H1 26 1.005 3.315 0.642 - 1TET H2 27 1.230 3.370 0.703 - 1TET H3 28 1.769 3.456 0.480 - 1TET H4 29 1.760 3.772 0.801 - 1TET H5 30 1.931 3.715 0.837 - 1TET H6 31 1.798 3.629 0.904 - 1TET H7 32 1.584 3.583 0.843 - 1TET H8 33 1.371 3.526 0.765 - 1TET H9 34 1.653 3.545 0.261 - 1TET H10 35 1.698 3.424 0.044 - 1TET H11 36 1.631 3.201 0.011 - 1TET H12 37 1.478 3.184 0.412 - 1TET H13 38 1.470 2.994 0.283 - 1TET H14 39 1.645 2.976 0.045 - 1TET H15 40 1.289 3.061 0.125 - 1TET H16 41 1.374 2.919 0.054 - 1TET H17 42 1.406 3.076 -0.008 - 1TET H18 43 1.332 3.467 0.299 - 1TET H19 44 1.113 3.406 0.228 - 2TET C23 45 1.681 2.859 0.208 - 2TET O3 46 1.623 2.817 0.308 - 2TET C24 47 1.804 2.795 0.171 - 2TET C25 48 1.901 2.857 0.090 - 2TET C26 49 2.029 2.797 0.077 - 2TET C27 50 2.055 2.675 0.136 - 2TET C28 51 2.193 2.614 0.115 - 2TET C29 52 2.214 2.491 0.044 - 2TET C30 53 2.347 2.452 0.033 - 2TET C31 54 2.455 2.515 0.101 - 2TET O4 55 2.577 2.457 0.091 - 2TET C32 56 2.687 2.552 0.088 - 2TET C33 57 2.425 2.636 0.167 - 2TET C34 58 2.296 2.689 0.174 - 2TET C35 59 2.106 2.407 -0.035 - 2TET C36 60 2.126 2.265 -0.051 - 2TET C37 61 2.034 2.180 -0.114 - 2TET C38 62 1.915 2.243 -0.160 - 2TET C39 63 1.893 2.377 -0.154 - 2TET C40 64 1.985 2.458 -0.085 - 2TET C41 65 1.752 2.433 -0.197 - 2TET N2 66 1.775 2.515 -0.309 - 2TET C42 67 1.690 2.519 -0.082 - 2TET C43 68 1.962 2.612 0.214 - 2TET C44 69 1.840 2.673 0.228 - 2TET H20 70 1.883 2.955 0.046 - 2TET H21 71 2.107 2.852 0.026 - 2TET H22 72 2.371 2.358 -0.013 - 2TET H23 73 2.766 2.518 0.019 - 2TET H24 74 2.730 2.539 0.188 - 2TET H25 75 2.653 2.654 0.076 - 2TET H26 76 2.503 2.685 0.226 - 2TET H27 77 2.283 2.783 0.227 - 2TET H28 78 2.213 2.225 0.002 - 2TET H29 79 2.057 2.076 -0.131 - 2TET H30 80 1.843 2.181 -0.213 - 2TET H31 81 1.976 2.565 -0.070 - 2TET H32 82 1.681 2.353 -0.221 - 2TET H33 83 1.855 2.576 -0.296 - 2TET H34 84 1.595 2.564 -0.113 - 2TET H35 85 1.760 2.600 -0.058 - 2TET H36 86 1.684 2.456 0.007 - 2TET H37 87 1.991 2.518 0.261 - 2TET H38 88 1.774 2.610 0.288 - 3TET C45 89 1.673 2.554 -0.401 - 3TET O5 90 1.562 2.501 -0.397 - 3TET C46 91 1.691 2.662 -0.499 - 3TET C47 92 1.589 2.716 -0.578 - 3TET C48 93 1.615 2.811 -0.675 - 3TET C49 94 1.742 2.855 -0.701 - 3TET C50 95 1.764 2.947 -0.818 - 3TET C51 96 1.836 3.068 -0.811 - 3TET C52 97 1.854 3.141 -0.930 - 3TET C53 98 1.801 3.107 -1.056 - 3TET O6 99 1.834 3.196 -1.158 - 3TET C54 100 1.831 3.145 -1.292 - 3TET C55 101 1.725 2.993 -1.058 - 3TET C56 102 1.711 2.915 -0.941 - 3TET C57 103 1.903 3.111 -0.689 - 3TET C58 104 2.044 3.140 -0.694 - 3TET C59 105 2.108 3.185 -0.584 - 3TET C60 106 2.037 3.202 -0.459 - 3TET C61 107 1.904 3.161 -0.446 - 3TET C62 108 1.833 3.123 -0.566 - 3TET C63 109 1.837 3.167 -0.307 - 3TET N3 110 1.699 3.123 -0.307 - 3TET C64 111 1.840 3.314 -0.259 - 3TET C65 112 1.846 2.803 -0.627 - 3TET C66 113 1.828 2.708 -0.524 - 3TET H39 114 1.487 2.684 -0.558 - 3TET H40 115 1.534 2.851 -0.735 - 3TET H41 116 1.917 3.229 -0.919 - 3TET H42 117 1.887 3.200 -1.367 - 3TET H43 118 1.727 3.139 -1.328 - 3TET H44 119 1.871 3.044 -1.292 - 3TET H45 120 1.670 2.952 -1.142 - 3TET H46 121 1.657 2.821 -0.957 - 3TET H47 122 2.092 3.127 -0.790 - 3TET H48 123 2.215 3.203 -0.586 - 3TET H49 124 2.091 3.241 -0.374 - 3TET H50 125 1.728 3.099 -0.555 - 3TET H51 126 1.898 3.111 -0.234 - 3TET H52 127 1.633 3.156 -0.377 - 3TET H53 128 1.798 3.381 -0.335 - 3TET H54 129 1.942 3.343 -0.236 - 3TET H55 130 1.789 3.329 -0.164 - 3TET H56 131 1.942 2.845 -0.653 - 3TET H57 132 1.913 2.667 -0.470 - 4TET C67 133 1.649 3.034 -0.211 - 4TET O7 134 1.715 2.986 -0.118 - 4TET C68 135 1.513 2.983 -0.229 - 4TET C69 136 1.478 2.851 -0.193 - 4TET C70 137 1.354 2.799 -0.224 - 4TET C71 138 1.253 2.873 -0.297 - 4TET C72 139 1.123 2.811 -0.331 - 4TET C73 140 0.994 2.876 -0.310 - 4TET C74 141 0.880 2.811 -0.356 - 4TET C75 142 0.881 2.685 -0.410 - 4TET O8 143 0.766 2.624 -0.447 - 4TET C76 144 0.756 2.480 -0.477 - 4TET C77 145 1.005 2.619 -0.425 - 4TET C78 146 1.122 2.679 -0.388 - 4TET C79 147 0.975 3.005 -0.234 - 4TET C80 148 1.043 3.034 -0.112 - 4TET C81 149 1.016 3.154 -0.040 - 4TET C82 150 0.927 3.244 -0.096 - 4TET C83 151 0.863 3.222 -0.223 - 4TET C84 152 0.885 3.096 -0.278 - 4TET C85 153 0.776 3.330 -0.281 - 4TET N4 154 0.640 3.319 -0.241 - 4TET C86 155 0.777 3.341 -0.433 - 4TET C87 156 1.284 3.001 -0.325 - 4TET C88 157 1.410 3.065 -0.297 - 4TET H58 158 1.559 2.797 -0.146 - 4TET H59 159 1.336 2.695 -0.195 - 4TET H60 160 0.787 2.866 -0.349 - 4TET H61 161 0.790 2.471 -0.581 - 4TET H62 162 0.652 2.447 -0.473 - 4TET H63 163 0.809 2.418 -0.405 - 4TET H64 164 1.010 2.519 -0.466 - 4TET H65 165 1.213 2.621 -0.395 - 4TET H66 166 1.121 2.969 -0.076 - 4TET H67 167 1.062 3.181 0.053 - 4TET H68 168 0.916 3.339 -0.045 - 4TET H69 169 0.831 3.071 -0.369 - 4TET H70 170 0.822 3.426 -0.256 - 4TET H71 171 0.597 3.228 -0.259 - 4TET H72 172 0.729 3.254 -0.478 - 4TET H73 173 0.884 3.342 -0.458 - 4TET H74 174 0.727 3.428 -0.476 - 4TET H75 175 1.202 3.057 -0.369 - 4TET H76 176 1.430 3.166 -0.333 - 5CAP C89 177 0.732 3.378 0.196 - 5CAP O9 178 0.872 3.356 0.239 - 5CAP H77 179 0.735 3.388 0.087 - 5CAP H78 180 0.682 3.465 0.237 - 5CAP H79 181 0.677 3.287 0.224 - 6CAP C90 182 0.213 3.389 -0.078 - 6CAP C91 183 0.344 3.474 -0.102 - 6CAP C92 184 0.390 3.521 0.040 - 6CAP C93 185 0.320 3.584 -0.202 - 6CAP O10 186 0.432 3.381 -0.154 - 6CAP C94 187 0.568 3.416 -0.182 - 6CAP O11 188 0.621 3.524 -0.166 - 6CAP H80 189 0.138 3.457 -0.036 - 6CAP H81 190 0.224 3.313 -0.000 - 6CAP H82 191 0.173 3.346 -0.171 - 6CAP H83 192 0.418 3.433 0.098 - 6CAP H84 193 0.316 3.575 0.098 - 6CAP H85 194 0.475 3.589 0.024 - 6CAP H86 195 0.409 3.643 -0.227 - 6CAP H87 196 0.288 3.537 -0.296 - 6CAP H88 197 0.242 3.651 -0.166 - 4.35523 4.35523 4.35523 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178000.0 - 197 - 1TET C1 1 1.356 2.247 1.403 - 1TET O1 2 1.440 2.159 1.399 - 1TET C2 3 1.259 2.249 1.285 - 1TET C3 4 1.157 2.347 1.285 - 1TET C4 5 1.060 2.350 1.186 - 1TET C5 6 1.078 2.261 1.081 - 1TET C6 7 0.971 2.273 0.971 - 1TET C7 8 1.003 2.265 0.834 - 1TET C8 9 0.898 2.255 0.737 - 1TET C9 10 0.764 2.261 0.773 - 1TET O2 11 0.659 2.252 0.688 - 1TET C10 12 0.679 2.285 0.545 - 1TET C11 13 0.731 2.270 0.909 - 1TET C12 14 0.832 2.278 1.003 - 1TET C13 15 1.134 2.264 0.773 - 1TET C14 16 1.172 2.166 0.681 - 1TET C15 17 1.302 2.173 0.628 - 1TET C16 18 1.394 2.263 0.670 - 1TET C17 19 1.355 2.363 0.762 - 1TET C18 20 1.223 2.360 0.812 - 1TET C19 21 1.450 2.460 0.826 - 1TET N1 22 1.554 2.497 0.733 - 1TET C20 23 1.515 2.392 0.947 - 1TET C21 24 1.178 2.168 1.081 - 1TET C22 25 1.265 2.156 1.188 - 1TET H1 26 1.138 2.416 1.367 - 1TET H2 27 0.981 2.424 1.173 - 1TET H3 28 0.927 2.247 0.633 - 1TET H4 29 0.733 2.207 0.491 - 1TET H5 30 0.741 2.375 0.541 - 1TET H6 31 0.583 2.302 0.494 - 1TET H7 32 0.627 2.270 0.941 - 1TET H8 33 0.814 2.287 1.109 - 1TET H9 34 1.103 2.099 0.633 - 1TET H10 35 1.329 2.097 0.556 - 1TET H11 36 1.491 2.261 0.622 - 1TET H12 37 1.195 2.432 0.889 - 1TET H13 38 1.400 2.547 0.868 - 1TET H14 39 1.618 2.421 0.707 - 1TET H15 40 1.552 2.290 0.928 - 1TET H16 41 1.443 2.384 1.029 - 1TET H17 42 1.594 2.453 0.990 - 1TET H18 43 1.182 2.099 0.998 - 1TET H19 44 1.340 2.077 1.187 - 2TET C23 45 1.546 2.607 0.649 - 2TET O3 46 1.455 2.681 0.677 - 2TET C24 47 1.628 2.620 0.527 - 2TET C25 48 1.599 2.719 0.438 - 2TET C26 49 1.663 2.707 0.309 - 2TET C27 50 1.759 2.610 0.275 - 2TET C28 51 1.841 2.612 0.142 - 2TET C29 52 1.875 2.729 0.071 - 2TET C30 53 1.938 2.718 -0.058 - 2TET C31 54 1.960 2.594 -0.114 - 2TET O4 55 2.031 2.590 -0.232 - 2TET C32 56 2.131 2.489 -0.245 - 2TET C33 57 1.925 2.478 -0.044 - 2TET C34 58 1.861 2.488 0.080 - 2TET C35 59 1.863 2.869 0.121 - 2TET C36 60 1.901 2.900 0.254 - 2TET C37 61 1.869 3.025 0.306 - 2TET C38 62 1.817 3.124 0.222 - 2TET C39 63 1.786 3.102 0.089 - 2TET C40 64 1.812 2.971 0.040 - 2TET C41 65 1.741 3.212 -0.003 - 2TET N2 66 1.612 3.174 -0.056 - 2TET C42 67 1.827 3.218 -0.125 - 2TET C43 68 1.788 2.519 0.375 - 2TET C44 69 1.721 2.523 0.496 - 2TET H20 70 1.526 2.797 0.461 - 2TET H21 71 1.638 2.778 0.231 - 2TET H22 72 1.970 2.807 -0.110 - 2TET H23 73 2.161 2.479 -0.349 - 2TET H24 74 2.090 2.389 -0.224 - 2TET H25 75 2.209 2.511 -0.171 - 2TET H26 76 1.929 2.377 -0.084 - 2TET H27 77 1.833 2.397 0.133 - 2TET H28 78 1.940 2.830 0.327 - 2TET H29 79 1.892 3.064 0.404 - 2TET H30 80 1.809 3.224 0.264 - 2TET H31 81 1.786 2.947 -0.063 - 2TET H32 82 1.736 3.307 0.052 - 2TET H33 83 1.605 3.149 -0.154 - 2TET H34 84 1.793 3.301 -0.189 - 2TET H35 85 1.810 3.132 -0.190 - 2TET H36 86 1.929 3.234 -0.089 - 2TET H37 87 1.859 2.437 0.362 - 2TET H38 88 1.725 2.437 0.561 - 3TET C45 89 1.486 3.193 0.006 - 3TET O5 90 1.486 3.237 0.120 - 3TET C46 91 1.366 3.149 -0.072 - 3TET C47 92 1.234 3.181 -0.039 - 3TET C48 93 1.117 3.145 -0.112 - 3TET C49 94 1.136 3.066 -0.228 - 3TET C50 95 1.017 3.030 -0.308 - 3TET C51 96 1.016 3.051 -0.449 - 3TET C52 97 0.908 3.002 -0.524 - 3TET C53 98 0.802 2.931 -0.470 - 3TET O6 99 0.710 2.879 -0.555 - 3TET C54 100 0.649 2.966 -0.650 - 3TET C55 101 0.802 2.912 -0.333 - 3TET C56 102 0.907 2.964 -0.251 - 3TET C57 103 1.122 3.126 -0.527 - 3TET C58 104 1.185 3.051 -0.629 - 3TET C59 105 1.299 3.106 -0.690 - 3TET C60 106 1.343 3.236 -0.656 - 3TET C61 107 1.276 3.313 -0.556 - 3TET C62 108 1.163 3.257 -0.488 - 3TET C63 109 1.325 3.449 -0.501 - 3TET N3 110 1.383 3.533 -0.603 - 3TET C64 111 1.441 3.425 -0.396 - 3TET C65 112 1.263 3.029 -0.263 - 3TET C66 113 1.380 3.068 -0.192 - 3TET H39 114 1.228 3.240 0.051 - 3TET H40 115 1.014 3.171 -0.089 - 3TET H41 116 0.921 3.023 -0.630 - 3TET H42 117 0.553 2.929 -0.687 - 3TET H43 118 0.718 2.987 -0.732 - 3TET H44 119 0.632 3.061 -0.600 - 3TET H45 120 0.719 2.865 -0.282 - 3TET H46 121 0.902 2.955 -0.142 - 3TET H47 122 1.160 2.948 -0.651 - 3TET H48 123 1.369 3.054 -0.757 - 3TET H49 124 1.428 3.279 -0.706 - 3TET H50 125 1.112 3.307 -0.407 - 3TET H51 126 1.242 3.502 -0.455 - 3TET H52 127 1.464 3.500 -0.656 - 3TET H53 128 1.459 3.516 -0.340 - 3TET H54 129 1.527 3.399 -0.458 - 3TET H55 130 1.411 3.343 -0.329 - 3TET H56 131 1.283 2.969 -0.351 - 3TET H57 132 1.481 3.029 -0.203 - 4TET C67 133 1.365 3.672 -0.618 - 4TET O7 134 1.294 3.721 -0.526 - 4TET C68 135 1.421 3.755 -0.731 - 4TET C69 136 1.431 3.894 -0.715 - 4TET C70 137 1.480 3.971 -0.829 - 4TET C71 138 1.498 3.916 -0.956 - 4TET C72 139 1.534 3.997 -1.071 - 4TET C73 140 1.644 3.972 -1.157 - 4TET C74 141 1.676 4.067 -1.260 - 4TET C75 142 1.606 4.186 -1.270 - 4TET O8 143 1.626 4.275 -1.373 - 4TET C76 144 1.680 4.233 -1.500 - 4TET C77 145 1.504 4.214 -1.178 - 4TET C78 146 1.465 4.122 -1.082 - 4TET C79 147 1.719 3.844 -1.170 - 4TET C80 148 1.742 3.788 -1.298 - 4TET C81 149 1.810 3.667 -1.312 - 4TET C82 150 1.859 3.603 -1.197 - 4TET C83 151 1.847 3.660 -1.066 - 4TET C84 152 1.779 3.786 -1.058 - 4TET C85 153 1.918 3.606 -0.951 - 4TET N4 154 1.814 3.591 -0.848 - 4TET C86 155 2.034 3.690 -0.900 - 4TET C87 156 1.476 3.778 -0.969 - 4TET C88 157 1.441 3.699 -0.855 - 4TET H58 158 1.417 3.936 -0.616 - 4TET H59 159 1.493 4.077 -0.810 - 4TET H60 160 1.748 4.048 -1.339 - 4TET H61 161 1.789 4.239 -1.495 - 4TET H62 162 1.636 4.304 -1.571 - 4TET H63 163 1.647 4.131 -1.526 - 4TET H64 164 1.452 4.308 -1.194 - 4TET H65 165 1.378 4.149 -1.023 - 4TET H66 166 1.697 3.839 -1.384 - 4TET H67 167 1.833 3.619 -1.407 - 4TET H68 168 1.923 3.516 -1.211 - 4TET H69 169 1.772 3.846 -0.968 - 4TET H70 170 1.958 3.505 -0.966 - 4TET H71 171 1.749 3.668 -0.839 - 4TET H72 172 2.099 3.713 -0.984 - 4TET H73 173 2.095 3.633 -0.828 - 4TET H74 174 1.999 3.779 -0.847 - 4TET H75 175 1.485 3.726 -1.064 - 4TET H76 176 1.429 3.593 -0.870 - 5CAP C89 177 1.465 2.338 1.593 - 5CAP O9 178 1.361 2.347 1.495 - 5CAP H77 179 1.445 2.266 1.673 - 5CAP H78 180 1.464 2.435 1.642 - 5CAP H79 181 1.564 2.314 1.555 - 6CAP C90 182 1.912 3.132 -0.799 - 6CAP C91 183 1.812 3.235 -0.750 - 6CAP C92 184 1.819 3.262 -0.600 - 6CAP C93 185 1.673 3.179 -0.790 - 6CAP O10 186 1.832 3.358 -0.829 - 6CAP C94 187 1.767 3.470 -0.809 - 6CAP O11 188 1.664 3.475 -0.749 - 6CAP H80 189 2.015 3.152 -0.769 - 6CAP H81 190 1.906 3.118 -0.908 - 6CAP H82 191 1.888 3.034 -0.758 - 6CAP H83 192 1.913 3.312 -0.575 - 6CAP H84 193 1.825 3.167 -0.546 - 6CAP H85 194 1.743 3.329 -0.559 - 6CAP H86 195 1.669 3.113 -0.877 - 6CAP H87 196 1.626 3.117 -0.713 - 6CAP H88 197 1.605 3.259 -0.818 - 4.35634 4.35634 4.35634 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180000.0 - 197 - 1TET C1 1 0.790 2.648 1.253 - 1TET O1 2 0.858 2.705 1.335 - 1TET C2 3 0.855 2.536 1.176 - 1TET C3 4 0.782 2.452 1.087 - 1TET C4 5 0.845 2.341 1.021 - 1TET C5 6 0.973 2.302 1.055 - 1TET C6 7 1.024 2.172 1.013 - 1TET C7 8 1.160 2.150 0.972 - 1TET C8 9 1.203 2.021 0.943 - 1TET C9 10 1.109 1.909 0.935 - 1TET O2 11 1.139 1.792 0.886 - 1TET C10 12 1.124 1.687 0.988 - 1TET C11 13 0.978 1.935 0.972 - 1TET C12 14 0.936 2.064 1.009 - 1TET C13 15 1.258 2.265 0.955 - 1TET C14 16 1.387 2.252 1.012 - 1TET C15 17 1.483 2.356 0.986 - 1TET C16 18 1.446 2.468 0.917 - 1TET C17 19 1.319 2.484 0.862 - 1TET C18 20 1.228 2.380 0.883 - 1TET C19 21 1.273 2.601 0.784 - 1TET N1 22 1.374 2.638 0.681 - 1TET C20 23 1.253 2.721 0.879 - 1TET C21 24 1.050 2.389 1.140 - 1TET C22 25 0.989 2.501 1.197 - 1TET H1 26 0.681 2.484 1.063 - 1TET H2 27 0.789 2.276 0.953 - 1TET H3 28 1.302 2.005 0.902 - 1TET H4 29 1.138 1.591 0.936 - 1TET H5 30 1.027 1.687 1.037 - 1TET H6 31 1.204 1.695 1.063 - 1TET H7 32 0.901 1.858 0.970 - 1TET H8 33 0.833 2.078 1.041 - 1TET H9 34 1.410 2.153 1.051 - 1TET H10 35 1.583 2.328 1.016 - 1TET H11 36 1.520 2.545 0.901 - 1TET H12 37 1.128 2.382 0.842 - 1TET H13 38 1.174 2.587 0.739 - 1TET H14 39 1.451 2.701 0.705 - 1TET H15 40 1.350 2.734 0.926 - 1TET H16 41 1.178 2.687 0.951 - 1TET H17 42 1.230 2.814 0.825 - 1TET H18 43 1.151 2.364 1.173 - 1TET H19 44 1.042 2.563 1.269 - 2TET C23 45 1.356 2.630 0.543 - 2TET O3 46 1.256 2.568 0.507 - 2TET C24 47 1.446 2.694 0.447 - 2TET C25 48 1.412 2.740 0.319 - 2TET C26 49 1.505 2.801 0.236 - 2TET C27 50 1.638 2.820 0.274 - 2TET C28 51 1.739 2.869 0.177 - 2TET C29 52 1.727 2.996 0.118 - 2TET C30 53 1.818 3.037 0.016 - 2TET C31 54 1.920 2.949 -0.028 - 2TET O4 55 2.015 2.976 -0.120 - 2TET C32 56 2.033 3.107 -0.167 - 2TET C33 57 1.928 2.821 0.036 - 2TET C34 58 1.840 2.782 0.135 - 2TET C35 59 1.617 3.082 0.159 - 2TET C36 60 1.601 3.111 0.299 - 2TET C37 61 1.507 3.202 0.336 - 2TET C38 62 1.416 3.263 0.243 - 2TET C39 63 1.433 3.245 0.107 - 2TET C40 64 1.533 3.156 0.063 - 2TET C41 65 1.341 3.316 0.007 - 2TET N2 66 1.292 3.228 -0.097 - 2TET C42 67 1.421 3.434 -0.057 - 2TET C43 68 1.679 2.763 0.395 - 2TET C44 69 1.583 2.706 0.476 - 2TET H20 70 1.311 2.727 0.284 - 2TET H21 71 1.458 2.847 0.148 - 2TET H22 72 1.812 3.128 -0.041 - 2TET H23 73 2.033 3.174 -0.082 - 2TET H24 74 1.946 3.147 -0.219 - 2TET H25 75 2.127 3.117 -0.224 - 2TET H26 76 2.009 2.752 0.015 - 2TET H27 77 1.853 2.687 0.187 - 2TET H28 78 1.665 3.061 0.371 - 2TET H29 79 1.485 3.233 0.438 - 2TET H30 80 1.338 3.332 0.275 - 2TET H31 81 1.554 3.161 -0.043 - 2TET H32 82 1.255 3.364 0.056 - 2TET H33 83 1.359 3.191 -0.165 - 2TET H34 84 1.476 3.493 0.018 - 2TET H35 85 1.353 3.495 -0.116 - 2TET H36 86 1.494 3.400 -0.129 - 2TET H37 87 1.780 2.769 0.432 - 2TET H38 88 1.621 2.673 0.572 - 3TET C45 89 1.164 3.219 -0.136 - 3TET O5 90 1.076 3.284 -0.085 - 3TET C46 91 1.128 3.123 -0.249 - 3TET C47 92 1.015 3.138 -0.327 - 3TET C48 93 0.982 3.052 -0.433 - 3TET C49 94 1.069 2.950 -0.471 - 3TET C50 95 1.049 2.860 -0.591 - 3TET C51 96 1.148 2.841 -0.685 - 3TET C52 97 1.119 2.774 -0.802 - 3TET C53 98 0.991 2.710 -0.825 - 3TET O6 99 0.963 2.624 -0.925 - 3TET C54 100 1.016 2.666 -1.051 - 3TET C55 101 0.899 2.725 -0.718 - 3TET C56 102 0.927 2.795 -0.603 - 3TET C57 103 1.280 2.909 -0.674 - 3TET C58 104 1.397 2.833 -0.695 - 3TET C59 105 1.521 2.896 -0.700 - 3TET C60 106 1.529 3.029 -0.681 - 3TET C61 107 1.416 3.109 -0.665 - 3TET C62 108 1.292 3.045 -0.652 - 3TET C63 109 1.425 3.257 -0.655 - 3TET N3 110 1.524 3.316 -0.748 - 3TET C64 111 1.473 3.291 -0.515 - 3TET C65 112 1.177 2.921 -0.386 - 3TET C66 113 1.205 3.006 -0.279 - 3TET H39 114 0.951 3.222 -0.303 - 3TET H40 115 0.895 3.066 -0.494 - 3TET H41 116 1.199 2.759 -0.874 - 3TET H42 117 0.947 2.628 -1.128 - 3TET H43 118 1.110 2.616 -1.077 - 3TET H44 119 1.035 2.774 -1.052 - 3TET H45 120 0.807 2.668 -0.726 - 3TET H46 121 0.850 2.815 -0.530 - 3TET H47 122 1.382 2.726 -0.707 - 3TET H48 123 1.617 2.848 -0.709 - 3TET H49 124 1.626 3.079 -0.679 - 3TET H50 125 1.200 3.102 -0.641 - 3TET H51 126 1.328 3.303 -0.671 - 3TET H52 127 1.617 3.325 -0.708 - 3TET H53 128 1.577 3.266 -0.494 - 3TET H54 129 1.404 3.256 -0.437 - 3TET H55 130 1.464 3.398 -0.500 - 3TET H56 131 1.237 2.832 -0.403 - 3TET H57 132 1.285 2.970 -0.216 - 4TET C67 133 1.493 3.362 -0.878 - 4TET O7 134 1.381 3.348 -0.922 - 4TET C68 135 1.601 3.411 -0.969 - 4TET C69 136 1.569 3.483 -1.087 - 4TET C70 137 1.666 3.539 -1.171 - 4TET C71 138 1.803 3.519 -1.147 - 4TET C72 139 1.910 3.578 -1.224 - 4TET C73 140 2.006 3.672 -1.176 - 4TET C74 141 2.114 3.711 -1.266 - 4TET C75 142 2.107 3.681 -1.402 - 4TET O8 143 2.201 3.735 -1.482 - 4TET C76 144 2.266 3.642 -1.574 - 4TET C77 145 1.996 3.607 -1.450 - 4TET C78 146 1.905 3.552 -1.365 - 4TET C79 147 2.015 3.706 -1.033 - 4TET C80 148 2.133 3.674 -0.964 - 4TET C81 149 2.143 3.677 -0.824 - 4TET C82 150 2.029 3.727 -0.751 - 4TET C83 151 1.912 3.762 -0.818 - 4TET C84 152 1.904 3.750 -0.958 - 4TET C85 153 1.787 3.774 -0.733 - 4TET N4 154 1.726 3.648 -0.707 - 4TET C86 155 1.683 3.858 -0.806 - 4TET C87 156 1.832 3.445 -1.032 - 4TET C88 157 1.739 3.397 -0.939 - 4TET H58 158 1.464 3.493 -1.115 - 4TET H59 159 1.643 3.608 -1.252 - 4TET H60 160 2.201 3.763 -1.232 - 4TET H61 161 2.292 3.552 -1.518 - 4TET H62 162 2.352 3.686 -1.625 - 4TET H63 163 2.204 3.623 -1.662 - 4TET H64 164 1.997 3.599 -1.559 - 4TET H65 165 1.820 3.503 -1.412 - 4TET H66 166 2.221 3.647 -1.021 - 4TET H67 167 2.238 3.661 -0.773 - 4TET H68 168 2.020 3.731 -0.642 - 4TET H69 169 1.814 3.774 -1.012 - 4TET H70 170 1.815 3.828 -0.642 - 4TET H71 171 1.697 3.585 -0.782 - 4TET H72 172 1.650 3.820 -0.903 - 4TET H73 173 1.718 3.961 -0.813 - 4TET H74 174 1.596 3.864 -0.739 - 4TET H75 175 1.935 3.420 -1.004 - 4TET H76 176 1.765 3.350 -0.845 - 5CAP C89 177 0.589 2.754 1.328 - 5CAP O9 178 0.658 2.684 1.221 - 5CAP H77 179 0.485 2.779 1.306 - 5CAP H78 180 0.640 2.846 1.359 - 5CAP H79 181 0.585 2.699 1.423 - 6CAP C90 182 1.916 3.676 -0.282 - 6CAP C91 183 1.851 3.573 -0.368 - 6CAP C92 184 1.715 3.533 -0.301 - 6CAP C93 185 1.944 3.452 -0.381 - 6CAP O10 186 1.826 3.640 -0.493 - 6CAP C94 187 1.760 3.578 -0.593 - 6CAP O11 188 1.741 3.458 -0.602 - 6CAP H80 189 2.012 3.700 -0.329 - 6CAP H81 190 1.942 3.639 -0.182 - 6CAP H82 191 1.863 3.770 -0.269 - 6CAP H83 192 1.676 3.440 -0.346 - 6CAP H84 193 1.633 3.605 -0.314 - 6CAP H85 194 1.730 3.524 -0.193 - 6CAP H86 195 1.922 3.375 -0.454 - 6CAP H87 196 2.047 3.483 -0.402 - 6CAP H88 197 1.945 3.400 -0.284 - 4.34461 4.34461 4.34461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182000.0 - 197 - 1TET C1 1 0.740 2.625 0.162 - 1TET O1 2 0.633 2.674 0.151 - 1TET C2 3 0.855 2.720 0.173 - 1TET C3 4 0.840 2.860 0.179 - 1TET C4 5 0.948 2.948 0.183 - 1TET C5 6 1.081 2.897 0.179 - 1TET C6 7 1.198 2.982 0.179 - 1TET C7 8 1.316 2.963 0.260 - 1TET C8 9 1.423 3.049 0.250 - 1TET C9 10 1.419 3.154 0.157 - 1TET O2 11 1.531 3.236 0.151 - 1TET C10 12 1.525 3.374 0.117 - 1TET C11 13 1.309 3.179 0.083 - 1TET C12 14 1.195 3.093 0.092 - 1TET C13 15 1.317 2.856 0.357 - 1TET C14 16 1.225 2.853 0.461 - 1TET C15 17 1.228 2.753 0.560 - 1TET C16 18 1.316 2.648 0.545 - 1TET C17 19 1.397 2.635 0.430 - 1TET C18 20 1.403 2.746 0.339 - 1TET C19 21 1.478 2.507 0.397 - 1TET N1 22 1.616 2.535 0.358 - 1TET C20 23 1.400 2.439 0.281 - 1TET C21 24 1.097 2.763 0.157 - 1TET C22 25 0.989 2.676 0.166 - 1TET H1 26 0.740 2.903 0.181 - 1TET H2 27 0.938 3.055 0.186 - 1TET H3 28 1.513 3.022 0.303 - 1TET H4 29 1.522 3.383 0.008 - 1TET H5 30 1.614 3.426 0.153 - 1TET H6 31 1.440 3.426 0.164 - 1TET H7 32 1.305 3.257 0.007 - 1TET H8 33 1.114 3.106 0.022 - 1TET H9 34 1.157 2.937 0.455 - 1TET H10 35 1.147 2.750 0.633 - 1TET H11 36 1.304 2.576 0.625 - 1TET H12 37 1.468 2.731 0.254 - 1TET H13 38 1.471 2.440 0.484 - 1TET H14 39 1.624 2.585 0.269 - 1TET H15 40 1.385 2.510 0.200 - 1TET H16 41 1.300 2.414 0.319 - 1TET H17 42 1.453 2.351 0.242 - 1TET H18 43 1.198 2.724 0.147 - 1TET H19 44 1.016 2.572 0.155 - 2TET C23 45 1.726 2.506 0.437 - 2TET O3 46 1.707 2.468 0.553 - 2TET C24 47 1.857 2.523 0.384 - 2TET C25 48 1.890 2.491 0.253 - 2TET C26 49 2.022 2.497 0.209 - 2TET C27 50 2.124 2.552 0.293 - 2TET C28 51 2.262 2.580 0.253 - 2TET C29 52 2.279 2.668 0.150 - 2TET C30 53 2.411 2.697 0.107 - 2TET C31 54 2.518 2.634 0.157 - 2TET O4 55 2.644 2.656 0.108 - 2TET C32 56 2.755 2.655 0.196 - 2TET C33 57 2.494 2.552 0.270 - 2TET C34 58 2.364 2.524 0.321 - 2TET C35 59 2.169 2.735 0.071 - 2TET C36 60 2.176 2.738 -0.068 - 2TET C37 61 2.073 2.805 -0.139 - 2TET C38 62 1.966 2.866 -0.074 - 2TET C39 63 1.958 2.860 0.062 - 2TET C40 64 2.062 2.803 0.133 - 2TET C41 65 1.837 2.910 0.141 - 2TET N2 66 1.710 2.906 0.074 - 2TET C42 67 1.860 3.055 0.187 - 2TET C43 68 2.087 2.591 0.421 - 2TET C44 69 1.958 2.575 0.468 - 2TET H20 70 1.818 2.452 0.183 - 2TET H21 71 2.046 2.472 0.106 - 2TET H22 72 2.434 2.759 0.022 - 2TET H23 73 2.719 2.692 0.293 - 2TET H24 74 2.832 2.722 0.159 - 2TET H25 75 2.800 2.556 0.205 - 2TET H26 76 2.570 2.501 0.329 - 2TET H27 77 2.349 2.460 0.408 - 2TET H28 78 2.252 2.685 -0.125 - 2TET H29 79 2.077 2.813 -0.247 - 2TET H30 80 1.898 2.923 -0.137 - 2TET H31 81 2.056 2.800 0.242 - 2TET H32 82 1.848 2.854 0.234 - 2TET H33 83 1.671 2.991 0.034 - 2TET H34 84 1.955 3.060 0.242 - 2TET H35 85 1.788 3.088 0.261 - 2TET H36 86 1.854 3.118 0.098 - 2TET H37 87 2.163 2.644 0.477 - 2TET H38 88 1.935 2.595 0.572 - 3TET C45 89 1.637 2.788 0.048 - 3TET O5 90 1.668 2.678 0.096 - 3TET C46 91 1.518 2.809 -0.040 - 3TET C47 92 1.434 2.697 -0.055 - 3TET C48 93 1.327 2.702 -0.145 - 3TET C49 94 1.308 2.822 -0.223 - 3TET C50 95 1.188 2.834 -0.311 - 3TET C51 96 1.197 2.856 -0.454 - 3TET C52 97 1.076 2.876 -0.521 - 3TET C53 98 0.953 2.876 -0.453 - 3TET O6 99 0.837 2.897 -0.529 - 3TET C54 100 0.719 2.837 -0.483 - 3TET C55 101 0.947 2.856 -0.318 - 3TET C56 102 1.064 2.840 -0.246 - 3TET C57 103 1.328 2.859 -0.520 - 3TET C58 104 1.428 2.764 -0.501 - 3TET C59 105 1.555 2.761 -0.564 - 3TET C60 106 1.577 2.860 -0.658 - 3TET C61 107 1.481 2.966 -0.677 - 3TET C62 108 1.357 2.965 -0.614 - 3TET C63 109 1.515 3.080 -0.778 - 3TET N3 110 1.508 3.200 -0.705 - 3TET C64 111 1.419 3.072 -0.897 - 3TET C65 112 1.394 2.930 -0.215 - 3TET C66 113 1.500 2.927 -0.122 - 3TET H39 114 1.439 2.607 0.007 - 3TET H40 115 1.258 2.619 -0.144 - 3TET H41 116 1.078 2.902 -0.626 - 3TET H42 117 0.669 2.900 -0.408 - 3TET H43 118 0.730 2.735 -0.447 - 3TET H44 119 0.647 2.835 -0.564 - 3TET H45 120 0.854 2.857 -0.263 - 3TET H46 121 1.062 2.827 -0.139 - 3TET H47 122 1.395 2.684 -0.435 - 3TET H48 123 1.620 2.678 -0.540 - 3TET H49 124 1.673 2.853 -0.711 - 3TET H50 125 1.277 3.037 -0.629 - 3TET H51 126 1.618 3.061 -0.811 - 3TET H52 127 1.425 3.218 -0.649 - 3TET H53 128 1.459 3.138 -0.975 - 3TET H54 129 1.321 3.106 -0.864 - 3TET H55 130 1.408 2.969 -0.935 - 3TET H56 131 1.386 3.018 -0.278 - 3TET H57 132 1.574 3.004 -0.138 - 4TET C67 133 1.621 3.270 -0.659 - 4TET O7 134 1.728 3.254 -0.709 - 4TET C68 135 1.611 3.354 -0.541 - 4TET C69 136 1.705 3.454 -0.518 - 4TET C70 137 1.703 3.527 -0.399 - 4TET C71 138 1.606 3.504 -0.294 - 4TET C72 139 1.601 3.586 -0.167 - 4TET C73 140 1.485 3.646 -0.113 - 4TET C74 141 1.508 3.721 0.007 - 4TET C75 142 1.627 3.725 0.071 - 4TET O8 143 1.626 3.804 0.180 - 4TET C76 144 1.700 3.926 0.166 - 4TET C77 145 1.739 3.671 0.017 - 4TET C78 146 1.725 3.604 -0.100 - 4TET C79 147 1.340 3.639 -0.161 - 4TET C80 148 1.234 3.616 -0.062 - 4TET C81 149 1.105 3.608 -0.113 - 4TET C82 150 1.077 3.627 -0.250 - 4TET C83 151 1.187 3.633 -0.343 - 4TET C84 152 1.310 3.649 -0.294 - 4TET C85 153 1.159 3.622 -0.493 - 4TET N4 154 1.240 3.515 -0.554 - 4TET C86 155 1.189 3.753 -0.563 - 4TET C87 156 1.512 3.404 -0.318 - 4TET C88 157 1.518 3.327 -0.440 - 4TET H58 158 1.775 3.477 -0.598 - 4TET H59 159 1.778 3.603 -0.383 - 4TET H60 160 1.433 3.779 0.059 - 4TET H61 161 1.671 3.996 0.088 - 4TET H62 162 1.807 3.906 0.156 - 4TET H63 163 1.681 3.968 0.265 - 4TET H64 164 1.834 3.668 0.070 - 4TET H65 165 1.817 3.561 -0.136 - 4TET H66 166 1.255 3.596 0.043 - 4TET H67 167 1.022 3.586 -0.046 - 4TET H68 168 0.974 3.616 -0.284 - 4TET H69 169 1.387 3.658 -0.370 - 4TET H70 170 1.055 3.589 -0.500 - 4TET H71 171 1.324 3.488 -0.504 - 4TET H72 172 1.160 3.745 -0.669 - 4TET H73 173 1.295 3.779 -0.561 - 4TET H74 174 1.128 3.831 -0.516 - 4TET H75 175 1.441 3.382 -0.240 - 4TET H76 176 1.443 3.249 -0.451 - 5CAP C89 177 0.660 2.417 0.120 - 5CAP O9 178 0.776 2.497 0.149 - 5CAP H77 179 0.681 2.312 0.131 - 5CAP H78 180 0.633 2.448 0.018 - 5CAP H79 181 0.574 2.442 0.182 - 6CAP C90 182 1.017 3.217 -0.782 - 6CAP C91 183 1.031 3.363 -0.816 - 6CAP C92 184 0.885 3.413 -0.861 - 6CAP C93 185 1.128 3.380 -0.931 - 6CAP O10 186 1.076 3.447 -0.708 - 6CAP C94 187 1.186 3.417 -0.641 - 6CAP O11 188 1.255 3.319 -0.656 - 6CAP H80 189 0.953 3.165 -0.854 - 6CAP H81 190 0.961 3.203 -0.689 - 6CAP H82 191 1.112 3.165 -0.771 - 6CAP H83 192 0.889 3.522 -0.878 - 6CAP H84 193 0.818 3.386 -0.780 - 6CAP H85 194 0.855 3.362 -0.953 - 6CAP H86 195 1.118 3.291 -0.995 - 6CAP H87 196 1.095 3.466 -0.991 - 6CAP H88 197 1.235 3.395 -0.914 - 4.36389 4.36389 4.36389 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194000.0 - 197 - 1TET C1 1 1.132 3.003 0.185 - 1TET O1 2 1.040 3.007 0.101 - 1TET C2 3 1.126 2.887 0.275 - 1TET C3 4 1.234 2.862 0.364 - 1TET C4 5 1.226 2.755 0.447 - 1TET C5 6 1.118 2.663 0.444 - 1TET C6 7 1.110 2.559 0.552 - 1TET C7 8 1.088 2.422 0.526 - 1TET C8 9 1.049 2.333 0.632 - 1TET C9 10 1.047 2.382 0.763 - 1TET O2 11 1.007 2.296 0.866 - 1TET C10 12 1.088 2.296 0.985 - 1TET C11 13 1.081 2.519 0.788 - 1TET C12 14 1.114 2.600 0.681 - 1TET C13 15 1.086 2.360 0.391 - 1TET C14 16 0.998 2.254 0.360 - 1TET C15 17 0.988 2.211 0.232 - 1TET C16 18 1.068 2.260 0.128 - 1TET C17 19 1.166 2.356 0.160 - 1TET C18 20 1.177 2.400 0.294 - 1TET C19 21 1.251 2.422 0.047 - 1TET N1 22 1.386 2.388 0.075 - 1TET C20 23 1.228 2.575 0.051 - 1TET C21 24 1.016 2.684 0.359 - 1TET C22 25 1.019 2.797 0.275 - 1TET H1 26 1.319 2.929 0.375 - 1TET H2 27 1.310 2.741 0.514 - 1TET H3 28 1.026 2.229 0.614 - 1TET H4 29 1.192 2.287 0.954 - 1TET H5 30 1.067 2.208 1.048 - 1TET H6 31 1.069 2.388 1.040 - 1TET H7 32 1.083 2.562 0.887 - 1TET H8 33 1.121 2.708 0.692 - 1TET H9 34 0.931 2.204 0.428 - 1TET H10 35 0.918 2.133 0.200 - 1TET H11 36 1.058 2.218 0.029 - 1TET H12 37 1.253 2.472 0.325 - 1TET H13 38 1.217 2.375 -0.045 - 1TET H14 39 1.420 2.381 0.171 - 1TET H15 40 1.122 2.595 0.071 - 1TET H16 41 1.264 2.626 -0.038 - 1TET H17 42 1.284 2.608 0.139 - 1TET H18 43 0.935 2.614 0.345 - 1TET H19 44 0.936 2.805 0.206 - 2TET C23 45 1.487 2.390 -0.022 - 2TET O3 46 1.467 2.401 -0.140 - 2TET C24 47 1.627 2.368 0.026 - 2TET C25 48 1.659 2.337 0.162 - 2TET C26 49 1.789 2.311 0.203 - 2TET C27 50 1.896 2.329 0.106 - 2TET C28 51 2.039 2.308 0.154 - 2TET C29 52 2.088 2.348 0.279 - 2TET C30 53 2.225 2.319 0.318 - 2TET C31 54 2.303 2.239 0.236 - 2TET O4 55 2.422 2.202 0.287 - 2TET C32 56 2.491 2.096 0.222 - 2TET C33 57 2.256 2.203 0.110 - 2TET C34 58 2.123 2.234 0.071 - 2TET C35 59 2.006 2.421 0.382 - 2TET C36 60 1.997 2.380 0.514 - 2TET C37 61 1.913 2.449 0.605 - 2TET C38 62 1.841 2.559 0.565 - 2TET C39 63 1.854 2.612 0.437 - 2TET C40 64 1.932 2.538 0.347 - 2TET C41 65 1.784 2.740 0.401 - 2TET N2 66 1.727 2.742 0.262 - 2TET C42 67 1.881 2.859 0.407 - 2TET C43 68 1.860 2.358 -0.029 - 2TET C44 69 1.727 2.370 -0.065 - 2TET H20 70 1.582 2.317 0.236 - 2TET H21 71 1.806 2.284 0.306 - 2TET H22 72 2.270 2.344 0.413 - 2TET H23 73 2.429 2.006 0.229 - 2TET H24 74 2.588 2.075 0.268 - 2TET H25 75 2.506 2.114 0.115 - 2TET H26 76 2.316 2.143 0.042 - 2TET H27 77 2.097 2.196 -0.028 - 2TET H28 78 2.059 2.297 0.544 - 2TET H29 79 1.914 2.413 0.707 - 2TET H30 80 1.781 2.598 0.646 - 2TET H31 81 1.940 2.564 0.242 - 2TET H32 82 1.703 2.760 0.472 - 2TET H33 83 1.791 2.706 0.191 - 2TET H34 84 1.951 2.863 0.492 - 2TET H35 85 1.822 2.951 0.402 - 2TET H36 86 1.946 2.861 0.320 - 2TET H37 87 1.939 2.375 -0.102 - 2TET H38 88 1.705 2.384 -0.170 - 3TET C45 89 1.621 2.816 0.220 - 3TET O5 90 1.557 2.875 0.306 - 3TET C46 91 1.579 2.821 0.077 - 3TET C47 92 1.475 2.906 0.041 - 3TET C48 93 1.428 2.903 -0.095 - 3TET C49 94 1.480 2.809 -0.190 - 3TET C50 95 1.415 2.793 -0.324 - 3TET C51 96 1.376 2.908 -0.405 - 3TET C52 97 1.316 2.882 -0.518 - 3TET C53 98 1.305 2.751 -0.578 - 3TET O6 99 1.259 2.730 -0.706 - 3TET C54 100 1.187 2.836 -0.768 - 3TET C55 101 1.355 2.643 -0.506 - 3TET C56 102 1.407 2.664 -0.375 - 3TET C57 103 1.392 3.054 -0.367 - 3TET C58 104 1.516 3.106 -0.330 - 3TET C59 105 1.531 3.241 -0.310 - 3TET C60 106 1.425 3.335 -0.327 - 3TET C61 107 1.294 3.283 -0.360 - 3TET C62 108 1.284 3.148 -0.387 - 3TET C63 109 1.166 3.366 -0.373 - 3TET N3 110 1.195 3.491 -0.442 - 3TET C64 111 1.112 3.397 -0.232 - 3TET C65 112 1.569 2.711 -0.143 - 3TET C66 113 1.618 2.719 -0.013 - 3TET H39 114 1.427 2.972 0.113 - 3TET H40 115 1.344 2.968 -0.116 - 3TET H41 116 1.294 2.970 -0.579 - 3TET H42 117 1.095 2.856 -0.711 - 3TET H43 118 1.168 2.812 -0.873 - 3TET H44 119 1.247 2.927 -0.764 - 3TET H45 120 1.355 2.546 -0.553 - 3TET H46 121 1.434 2.579 -0.314 - 3TET H47 122 1.607 3.046 -0.324 - 3TET H48 123 1.632 3.274 -0.290 - 3TET H49 124 1.442 3.440 -0.312 - 3TET H50 125 1.185 3.113 -0.414 - 3TET H51 126 1.106 3.302 -0.437 - 3TET H52 127 1.253 3.558 -0.391 - 3TET H53 128 1.105 3.304 -0.175 - 3TET H54 129 1.014 3.439 -0.249 - 3TET H55 130 1.184 3.465 -0.185 - 3TET H56 131 1.597 2.627 -0.206 - 3TET H57 132 1.680 2.636 0.016 - 4TET C67 133 1.179 3.500 -0.580 - 4TET O7 134 1.136 3.404 -0.650 - 4TET C68 135 1.212 3.622 -0.658 - 4TET C69 136 1.204 3.749 -0.602 - 4TET C70 137 1.225 3.865 -0.674 - 4TET C71 138 1.258 3.850 -0.813 - 4TET C72 139 1.292 3.975 -0.891 - 4TET C73 140 1.414 3.989 -0.956 - 4TET C74 141 1.436 4.082 -1.052 - 4TET C75 142 1.336 4.176 -1.078 - 4TET O8 143 1.363 4.263 -1.183 - 4TET C76 144 1.276 4.378 -1.191 - 4TET C77 145 1.214 4.175 -1.006 - 4TET C78 146 1.193 4.064 -0.915 - 4TET C79 147 1.525 3.891 -0.927 - 4TET C80 148 1.587 3.819 -1.026 - 4TET C81 149 1.672 3.716 -0.985 - 4TET C82 150 1.692 3.688 -0.852 - 4TET C83 151 1.647 3.769 -0.752 - 4TET C84 152 1.565 3.872 -0.794 - 4TET C85 153 1.671 3.749 -0.605 - 4TET N4 154 1.547 3.719 -0.531 - 4TET C86 155 1.748 3.872 -0.551 - 4TET C87 156 1.263 3.726 -0.873 - 4TET C88 157 1.239 3.614 -0.794 - 4TET H58 158 1.168 3.759 -0.500 - 4TET H59 159 1.218 3.965 -0.634 - 4TET H60 160 1.532 4.086 -1.103 - 4TET H61 161 1.172 4.341 -1.194 - 4TET H62 162 1.288 4.448 -1.273 - 4TET H63 163 1.280 4.431 -1.095 - 4TET H64 164 1.132 4.245 -1.020 - 4TET H65 165 1.094 4.060 -0.869 - 4TET H66 166 1.568 3.837 -1.131 - 4TET H67 167 1.720 3.658 -1.063 - 4TET H68 168 1.761 3.607 -0.829 - 4TET H69 169 1.519 3.930 -0.715 - 4TET H70 170 1.735 3.662 -0.587 - 4TET H71 171 1.463 3.701 -0.586 - 4TET H72 172 1.677 3.948 -0.516 - 4TET H73 173 1.816 3.911 -0.629 - 4TET H74 174 1.804 3.849 -0.461 - 4TET H75 175 1.299 3.720 -0.976 - 4TET H76 176 1.243 3.519 -0.848 - 5CAP C89 177 1.228 3.206 0.099 - 5CAP O9 178 1.225 3.106 0.210 - 5CAP H77 179 1.309 3.274 0.126 - 5CAP H78 180 1.135 3.261 0.080 - 5CAP H79 181 1.252 3.158 0.004 - 6CAP C90 182 1.760 3.744 -0.121 - 6CAP C91 183 1.614 3.730 -0.173 - 6CAP C92 184 1.539 3.858 -0.145 - 6CAP C93 185 1.553 3.618 -0.092 - 6CAP O10 186 1.632 3.707 -0.311 - 6CAP C94 187 1.525 3.710 -0.396 - 6CAP O11 188 1.402 3.689 -0.365 - 6CAP H80 189 1.756 3.790 -0.022 - 6CAP H81 190 1.814 3.811 -0.189 - 6CAP H82 191 1.814 3.649 -0.128 - 6CAP H83 192 1.434 3.856 -0.176 - 6CAP H84 193 1.595 3.936 -0.198 - 6CAP H85 194 1.541 3.875 -0.036 - 6CAP H86 195 1.566 3.637 0.016 - 6CAP H87 196 1.447 3.595 -0.111 - 6CAP H88 197 1.602 3.526 -0.121 - 4.37245 4.37245 4.37245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198000.0 - 197 - 1TET C1 1 1.664 2.964 -0.019 - 1TET O1 2 1.651 2.881 -0.109 - 1TET C2 3 1.545 2.994 0.063 - 1TET C3 4 1.420 2.933 0.035 - 1TET C4 5 1.306 2.968 0.096 - 1TET C5 6 1.304 3.074 0.197 - 1TET C6 7 1.171 3.113 0.257 - 1TET C7 8 1.138 3.096 0.392 - 1TET C8 9 1.003 3.119 0.429 - 1TET C9 10 0.900 3.159 0.344 - 1TET O2 11 0.776 3.183 0.393 - 1TET C10 12 0.664 3.172 0.309 - 1TET C11 13 0.941 3.187 0.206 - 1TET C12 14 1.071 3.154 0.165 - 1TET C13 15 1.233 3.053 0.492 - 1TET C14 16 1.280 3.148 0.584 - 1TET C15 17 1.362 3.108 0.688 - 1TET C16 18 1.401 2.975 0.700 - 1TET C17 19 1.357 2.873 0.606 - 1TET C18 20 1.273 2.917 0.499 - 1TET C19 21 1.416 2.732 0.617 - 1TET N1 22 1.518 2.729 0.523 - 1TET C20 23 1.310 2.623 0.595 - 1TET C21 24 1.430 3.130 0.227 - 1TET C22 25 1.549 3.089 0.164 - 1TET H1 26 1.411 2.868 -0.051 - 1TET H2 27 1.210 2.922 0.073 - 1TET H3 28 0.976 3.107 0.533 - 1TET H4 29 0.640 3.270 0.265 - 1TET H5 30 0.580 3.129 0.365 - 1TET H6 31 0.696 3.109 0.225 - 1TET H7 32 0.866 3.211 0.131 - 1TET H8 33 1.090 3.164 0.059 - 1TET H9 34 1.256 3.253 0.586 - 1TET H10 35 1.397 3.181 0.761 - 1TET H11 36 1.462 2.949 0.785 - 1TET H12 37 1.242 2.845 0.424 - 1TET H13 38 1.460 2.719 0.716 - 1TET H14 39 1.506 2.769 0.430 - 1TET H15 40 1.348 2.520 0.600 - 1TET H16 41 1.249 2.639 0.506 - 1TET H17 42 1.239 2.616 0.678 - 1TET H18 43 1.433 3.206 0.305 - 1TET H19 44 1.648 3.120 0.195 - 2TET C23 45 1.653 2.695 0.551 - 2TET O3 46 1.693 2.648 0.660 - 2TET C24 47 1.756 2.731 0.453 - 2TET C25 48 1.868 2.657 0.426 - 2TET C26 49 1.971 2.693 0.340 - 2TET C27 50 1.962 2.812 0.274 - 2TET C28 51 2.067 2.846 0.176 - 2TET C29 52 2.088 2.781 0.052 - 2TET C30 53 2.175 2.838 -0.044 - 2TET C31 54 2.243 2.957 -0.020 - 2TET O4 55 2.316 3.016 -0.118 - 2TET C32 56 2.457 3.045 -0.094 - 2TET C33 57 2.238 3.010 0.110 - 2TET C34 58 2.142 2.963 0.204 - 2TET C35 59 2.003 2.663 0.014 - 2TET C36 60 2.060 2.553 -0.044 - 2TET C37 61 1.989 2.443 -0.084 - 2TET C38 62 1.847 2.442 -0.052 - 2TET C39 63 1.783 2.562 -0.005 - 2TET C40 64 1.866 2.668 0.030 - 2TET C41 65 1.635 2.558 0.028 - 2TET N2 66 1.546 2.616 -0.082 - 2TET C42 67 1.594 2.623 0.158 - 2TET C43 68 1.846 2.895 0.300 - 2TET C44 69 1.742 2.858 0.390 - 2TET H20 70 1.887 2.567 0.483 - 2TET H21 71 2.060 2.632 0.333 - 2TET H22 72 2.192 2.792 -0.141 - 2TET H23 73 2.484 3.072 0.009 - 2TET H24 74 2.490 3.122 -0.166 - 2TET H25 75 2.519 2.957 -0.111 - 2TET H26 76 2.292 3.101 0.130 - 2TET H27 77 2.137 3.015 0.298 - 2TET H28 78 2.168 2.545 -0.055 - 2TET H29 79 2.040 2.361 -0.134 - 2TET H30 80 1.792 2.352 -0.080 - 2TET H31 81 1.821 2.754 0.078 - 2TET H32 82 1.616 2.451 0.042 - 2TET H33 83 1.585 2.699 -0.125 - 2TET H34 84 1.604 2.731 0.156 - 2TET H35 85 1.657 2.592 0.243 - 2TET H36 86 1.490 2.604 0.183 - 2TET H37 87 1.843 2.990 0.248 - 2TET H38 88 1.667 2.931 0.418 - 3TET C45 89 1.422 2.560 -0.122 - 3TET O5 90 1.396 2.461 -0.067 - 3TET C46 91 1.339 2.630 -0.226 - 3TET C47 92 1.386 2.747 -0.296 - 3TET C48 93 1.318 2.798 -0.407 - 3TET C49 94 1.199 2.739 -0.455 - 3TET C50 95 1.124 2.789 -0.575 - 3TET C51 96 1.180 2.841 -0.690 - 3TET C52 97 1.098 2.890 -0.786 - 3TET C53 98 0.966 2.882 -0.787 - 3TET O6 99 0.902 2.931 -0.898 - 3TET C54 100 0.934 2.883 -1.029 - 3TET C55 101 0.899 2.837 -0.673 - 3TET C56 102 0.984 2.793 -0.563 - 3TET C57 103 1.325 2.826 -0.720 - 3TET C58 104 1.397 2.705 -0.701 - 3TET C59 105 1.531 2.689 -0.725 - 3TET C60 106 1.602 2.802 -0.764 - 3TET C61 107 1.540 2.929 -0.763 - 3TET C62 108 1.405 2.936 -0.750 - 3TET C63 109 1.624 3.051 -0.783 - 3TET N3 110 1.615 3.114 -0.652 - 3TET C64 111 1.571 3.142 -0.896 - 3TET C65 112 1.160 2.621 -0.395 - 3TET C66 113 1.217 2.571 -0.276 - 3TET H39 114 1.483 2.789 -0.276 - 3TET H40 115 1.366 2.884 -0.455 - 3TET H41 116 1.148 2.935 -0.871 - 3TET H42 117 1.035 2.922 -1.044 - 3TET H43 118 0.874 2.930 -1.107 - 3TET H44 119 0.932 2.774 -1.027 - 3TET H45 120 0.792 2.816 -0.673 - 3TET H46 121 0.931 2.757 -0.475 - 3TET H47 122 1.337 2.621 -0.667 - 3TET H48 123 1.580 2.592 -0.716 - 3TET H49 124 1.710 2.804 -0.775 - 3TET H50 125 1.355 3.033 -0.761 - 3TET H51 126 1.728 3.030 -0.807 - 3TET H52 127 1.520 3.124 -0.616 - 3TET H53 128 1.468 3.165 -0.869 - 3TET H54 129 1.575 3.083 -0.988 - 3TET H55 130 1.623 3.237 -0.909 - 3TET H56 131 1.076 2.564 -0.435 - 3TET H57 132 1.191 2.477 -0.229 - 4TET C67 133 1.718 3.170 -0.580 - 4TET O7 134 1.824 3.183 -0.631 - 4TET C68 135 1.697 3.217 -0.439 - 4TET C69 136 1.785 3.309 -0.381 - 4TET C70 137 1.767 3.360 -0.252 - 4TET C71 138 1.662 3.320 -0.166 - 4TET C72 139 1.650 3.371 -0.034 - 4TET C73 140 1.531 3.426 0.022 - 4TET C74 141 1.539 3.472 0.160 - 4TET C75 142 1.657 3.477 0.234 - 4TET O8 143 1.675 3.520 0.364 - 4TET C76 144 1.558 3.555 0.443 - 4TET C77 145 1.772 3.422 0.176 - 4TET C78 146 1.769 3.375 0.047 - 4TET C79 147 1.403 3.438 -0.047 - 4TET C80 148 1.282 3.415 0.013 - 4TET C81 149 1.156 3.433 -0.045 - 4TET C82 150 1.159 3.465 -0.184 - 4TET C83 151 1.282 3.494 -0.243 - 4TET C84 152 1.401 3.492 -0.175 - 4TET C85 153 1.292 3.541 -0.388 - 4TET N4 154 1.339 3.431 -0.472 - 4TET C86 155 1.372 3.663 -0.409 - 4TET C87 156 1.574 3.227 -0.217 - 4TET C88 157 1.584 3.184 -0.353 - 4TET H58 158 1.873 3.332 -0.440 - 4TET H59 159 1.842 3.431 -0.218 - 4TET H60 160 1.449 3.517 0.204 - 4TET H61 161 1.587 3.561 0.548 - 4TET H62 162 1.481 3.479 0.433 - 4TET H63 163 1.521 3.653 0.410 - 4TET H64 164 1.865 3.410 0.231 - 4TET H65 165 1.856 3.326 0.003 - 4TET H66 166 1.282 3.383 0.117 - 4TET H67 167 1.063 3.407 0.004 - 4TET H68 168 1.066 3.474 -0.238 - 4TET H69 169 1.498 3.524 -0.217 - 4TET H70 170 1.188 3.557 -0.418 - 4TET H71 171 1.424 3.383 -0.444 - 4TET H72 172 1.475 3.644 -0.377 - 4TET H73 173 1.347 3.744 -0.340 - 4TET H74 174 1.367 3.706 -0.510 - 4TET H75 175 1.495 3.188 -0.153 - 4TET H76 176 1.508 3.113 -0.384 - 5CAP C89 177 1.878 3.028 -0.100 - 5CAP O9 178 1.775 3.043 -0.001 - 5CAP H77 179 1.965 3.090 -0.077 - 5CAP H78 180 1.837 3.059 -0.196 - 5CAP H79 181 1.911 2.924 -0.107 - 6CAP C90 182 1.115 3.243 -0.798 - 6CAP C91 183 1.056 3.291 -0.665 - 6CAP C92 184 1.025 3.168 -0.582 - 6CAP C93 185 0.920 3.356 -0.689 - 6CAP O10 186 1.136 3.385 -0.594 - 6CAP C94 187 1.265 3.351 -0.558 - 6CAP O11 188 1.326 3.250 -0.592 - 6CAP H80 189 1.161 3.328 -0.849 - 6CAP H81 190 1.042 3.195 -0.865 - 6CAP H82 191 1.195 3.169 -0.786 - 6CAP H83 192 1.109 3.102 -0.560 - 6CAP H84 193 0.943 3.109 -0.622 - 6CAP H85 194 0.990 3.204 -0.485 - 6CAP H86 195 0.854 3.281 -0.736 - 6CAP H87 196 0.879 3.383 -0.591 - 6CAP H88 197 0.925 3.444 -0.753 - 4.34792 4.34792 4.34792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204000.0 - 197 - 1TET C1 1 1.396 2.379 0.428 - 1TET O1 2 1.495 2.324 0.393 - 1TET C2 3 1.342 2.358 0.559 - 1TET C3 4 1.429 2.325 0.664 - 1TET C4 5 1.382 2.292 0.794 - 1TET C5 6 1.245 2.309 0.820 - 1TET C6 7 1.191 2.276 0.959 - 1TET C7 8 1.091 2.354 1.030 - 1TET C8 9 1.038 2.302 1.149 - 1TET C9 10 1.080 2.179 1.207 - 1TET O2 11 1.039 2.128 1.327 - 1TET C10 12 0.928 2.198 1.398 - 1TET C11 13 1.171 2.116 1.140 - 1TET C12 14 1.228 2.156 1.018 - 1TET C13 15 1.046 2.487 0.985 - 1TET C14 16 0.912 2.517 0.960 - 1TET C15 17 0.872 2.640 0.899 - 1TET C16 18 0.969 2.734 0.869 - 1TET C17 19 1.104 2.709 0.897 - 1TET C18 20 1.141 2.584 0.947 - 1TET C19 21 1.209 2.817 0.860 - 1TET N1 22 1.305 2.775 0.757 - 1TET C20 23 1.290 2.857 0.986 - 1TET C21 24 1.160 2.346 0.712 - 1TET C22 25 1.208 2.380 0.587 - 1TET H1 26 1.535 2.314 0.645 - 1TET H2 27 1.451 2.273 0.874 - 1TET H3 28 0.979 2.374 1.204 - 1TET H4 29 0.915 2.137 1.488 - 1TET H5 30 0.835 2.196 1.341 - 1TET H6 31 0.956 2.298 1.435 - 1TET H7 32 1.201 2.023 1.188 - 1TET H8 33 1.298 2.087 0.972 - 1TET H9 34 0.838 2.444 0.990 - 1TET H10 35 0.767 2.659 0.881 - 1TET H11 36 0.948 2.824 0.813 - 1TET H12 37 1.244 2.558 0.968 - 1TET H13 38 1.146 2.902 0.831 - 1TET H14 39 1.341 2.680 0.753 - 1TET H15 40 1.230 2.864 1.078 - 1TET H16 41 1.335 2.954 0.966 - 1TET H17 42 1.367 2.783 1.007 - 1TET H18 43 1.057 2.367 0.738 - 1TET H19 44 1.138 2.409 0.510 - 2TET C23 45 1.343 2.854 0.650 - 2TET O3 46 1.305 2.969 0.648 - 2TET C24 47 1.446 2.811 0.552 - 2TET C25 48 1.471 2.883 0.437 - 2TET C26 49 1.558 2.842 0.337 - 2TET C27 50 1.653 2.744 0.362 - 2TET C28 51 1.740 2.687 0.253 - 2TET C29 52 1.814 2.772 0.157 - 2TET C30 53 1.906 2.710 0.070 - 2TET C31 54 1.921 2.571 0.062 - 2TET O4 55 2.003 2.502 -0.022 - 2TET C32 56 2.076 2.569 -0.126 - 2TET C33 57 1.844 2.485 0.153 - 2TET C34 58 1.760 2.544 0.247 - 2TET C35 59 1.815 2.918 0.171 - 2TET C36 60 1.837 2.977 0.297 - 2TET C37 61 1.843 3.118 0.304 - 2TET C38 62 1.834 3.202 0.188 - 2TET C39 63 1.813 3.136 0.066 - 2TET C40 64 1.806 2.998 0.055 - 2TET C41 65 1.792 3.228 -0.063 - 2TET N2 66 1.681 3.185 -0.147 - 2TET C42 67 1.920 3.231 -0.144 - 2TET C43 68 1.633 2.672 0.478 - 2TET C44 69 1.526 2.702 0.569 - 2TET H20 70 1.406 2.966 0.414 - 2TET H21 71 1.574 2.892 0.242 - 2TET H22 72 1.974 2.776 0.019 - 2TET H23 73 2.139 2.648 -0.086 - 2TET H24 74 2.012 2.599 -0.209 - 2TET H25 75 2.146 2.495 -0.167 - 2TET H26 76 1.855 2.378 0.140 - 2TET H27 77 1.718 2.472 0.315 - 2TET H28 78 1.858 2.909 0.378 - 2TET H29 79 1.862 3.161 0.402 - 2TET H30 80 1.837 3.311 0.192 - 2TET H31 81 1.794 2.955 -0.044 - 2TET H32 82 1.771 3.329 -0.026 - 2TET H33 83 1.683 3.093 -0.191 - 2TET H34 84 1.939 3.130 -0.181 - 2TET H35 85 2.004 3.257 -0.079 - 2TET H36 86 1.907 3.306 -0.222 - 2TET H37 87 1.697 2.586 0.497 - 2TET H38 88 1.522 2.632 0.651 - 3TET C45 89 1.582 3.262 -0.201 - 3TET O5 90 1.591 3.386 -0.182 - 3TET C46 91 1.468 3.208 -0.275 - 3TET C47 92 1.389 3.295 -0.346 - 3TET C48 93 1.277 3.244 -0.409 - 3TET C49 94 1.238 3.108 -0.402 - 3TET C50 95 1.115 3.060 -0.473 - 3TET C51 96 1.120 2.956 -0.568 - 3TET C52 97 0.995 2.918 -0.628 - 3TET C53 98 0.872 2.986 -0.598 - 3TET O6 99 0.758 2.933 -0.658 - 3TET C54 100 0.625 2.981 -0.624 - 3TET C55 101 0.881 3.084 -0.493 - 3TET C56 102 1.000 3.127 -0.444 - 3TET C57 103 1.250 2.903 -0.619 - 3TET C58 104 1.246 2.767 -0.654 - 3TET C59 105 1.360 2.696 -0.689 - 3TET C60 106 1.477 2.762 -0.709 - 3TET C61 107 1.484 2.900 -0.684 - 3TET C62 108 1.375 2.974 -0.637 - 3TET C63 109 1.620 2.973 -0.697 - 3TET N3 110 1.614 3.117 -0.677 - 3TET C64 111 1.669 2.946 -0.840 - 3TET C65 112 1.324 3.024 -0.335 - 3TET C66 113 1.431 3.074 -0.267 - 3TET H39 114 1.421 3.398 -0.359 - 3TET H40 115 1.222 3.317 -0.468 - 3TET H41 116 0.999 2.848 -0.710 - 3TET H42 117 0.551 2.917 -0.673 - 3TET H43 118 0.600 3.081 -0.660 - 3TET H44 119 0.616 2.975 -0.514 - 3TET H45 120 0.791 3.136 -0.461 - 3TET H46 121 0.995 3.218 -0.386 - 3TET H47 122 1.152 2.713 -0.638 - 3TET H48 123 1.356 2.588 -0.697 - 3TET H49 124 1.570 2.713 -0.737 - 3TET H50 125 1.376 3.079 -0.614 - 3TET H51 126 1.690 2.931 -0.623 - 3TET H52 127 1.565 3.168 -0.750 - 3TET H53 128 1.674 2.841 -0.870 - 3TET H54 129 1.765 2.993 -0.861 - 3TET H55 130 1.597 2.993 -0.908 - 3TET H56 131 1.312 2.916 -0.344 - 3TET H57 132 1.493 3.000 -0.216 - 4TET C67 133 1.662 3.189 -0.569 - 4TET O7 134 1.712 3.128 -0.475 - 4TET C68 135 1.659 3.336 -0.566 - 4TET C69 136 1.728 3.411 -0.467 - 4TET C70 137 1.710 3.549 -0.454 - 4TET C71 138 1.620 3.619 -0.542 - 4TET C72 139 1.589 3.763 -0.529 - 4TET C73 140 1.562 3.852 -0.637 - 4TET C74 141 1.533 3.987 -0.609 - 4TET C75 142 1.535 4.039 -0.486 - 4TET O8 143 1.508 4.171 -0.483 - 4TET C76 144 1.466 4.227 -0.362 - 4TET C77 145 1.559 3.951 -0.375 - 4TET C78 146 1.582 3.814 -0.397 - 4TET C79 147 1.584 3.822 -0.780 - 4TET C80 148 1.497 3.865 -0.877 - 4TET C81 149 1.520 3.837 -1.012 - 4TET C82 150 1.630 3.758 -1.045 - 4TET C83 151 1.714 3.708 -0.948 - 4TET C84 152 1.692 3.746 -0.819 - 4TET C85 153 1.834 3.619 -0.990 - 4TET N4 154 1.806 3.501 -0.921 - 4TET C86 155 1.973 3.682 -0.958 - 4TET C87 156 1.552 3.537 -0.640 - 4TET C88 157 1.562 3.402 -0.646 - 4TET H58 158 1.792 3.361 -0.394 - 4TET H59 159 1.761 3.607 -0.378 - 4TET H60 160 1.521 4.044 -0.700 - 4TET H61 161 1.436 4.329 -0.387 - 4TET H62 162 1.549 4.230 -0.290 - 4TET H63 163 1.389 4.162 -0.319 - 4TET H64 164 1.550 3.985 -0.272 - 4TET H65 165 1.590 3.743 -0.314 - 4TET H66 166 1.406 3.921 -0.858 - 4TET H67 167 1.459 3.881 -1.089 - 4TET H68 168 1.648 3.736 -1.150 - 4TET H69 169 1.759 3.712 -0.740 - 4TET H70 170 1.835 3.611 -1.099 - 4TET H71 171 1.768 3.511 -0.826 - 4TET H72 172 1.983 3.697 -0.850 - 4TET H73 173 1.982 3.776 -1.012 - 4TET H74 174 2.051 3.611 -0.988 - 4TET H75 175 1.484 3.579 -0.713 - 4TET H76 176 1.500 3.349 -0.718 - 5CAP C89 177 1.372 2.476 0.213 - 5CAP O9 178 1.324 2.458 0.347 - 5CAP H77 179 1.407 2.382 0.171 - 5CAP H78 180 1.453 2.548 0.196 - 5CAP H79 181 1.286 2.509 0.154 - 6CAP C90 182 1.522 3.327 -1.194 - 6CAP C91 183 1.671 3.303 -1.204 - 6CAP C92 184 1.710 3.328 -1.346 - 6CAP C93 185 1.716 3.157 -1.178 - 6CAP O10 186 1.739 3.400 -1.126 - 6CAP C94 187 1.753 3.393 -0.995 - 6CAP O11 188 1.704 3.305 -0.922 - 6CAP H80 189 1.464 3.260 -1.259 - 6CAP H81 190 1.496 3.430 -1.222 - 6CAP H82 191 1.492 3.315 -1.089 - 6CAP H83 192 1.660 3.252 -1.408 - 6CAP H84 193 1.817 3.317 -1.369 - 6CAP H85 194 1.665 3.422 -1.380 - 6CAP H86 195 1.675 3.121 -1.084 - 6CAP H87 196 1.677 3.090 -1.256 - 6CAP H88 197 1.825 3.152 -1.180 - 4.35179 4.35179 4.35179 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214000.0 - 197 - 1TET C1 1 1.569 2.900 0.005 - 1TET O1 2 1.571 2.779 0.003 - 1TET C2 3 1.487 2.960 0.114 - 1TET C3 4 1.411 2.888 0.203 - 1TET C4 5 1.321 2.945 0.294 - 1TET C5 6 1.310 3.085 0.309 - 1TET C6 7 1.206 3.150 0.393 - 1TET C7 8 1.236 3.250 0.487 - 1TET C8 9 1.134 3.312 0.554 - 1TET C9 10 0.999 3.292 0.518 - 1TET O2 11 0.904 3.358 0.586 - 1TET C10 12 0.779 3.392 0.520 - 1TET C11 13 0.969 3.187 0.431 - 1TET C12 14 1.074 3.120 0.369 - 1TET C13 15 1.377 3.254 0.550 - 1TET C14 16 1.441 3.373 0.575 - 1TET C15 17 1.576 3.377 0.611 - 1TET C16 18 1.641 3.257 0.637 - 1TET C17 19 1.581 3.134 0.621 - 1TET C18 20 1.447 3.135 0.575 - 1TET C19 21 1.662 3.003 0.638 - 1TET N1 22 1.704 2.954 0.509 - 1TET C20 23 1.567 2.899 0.703 - 1TET C21 24 1.392 3.160 0.230 - 1TET C22 25 1.476 3.101 0.132 - 1TET H1 26 1.418 2.779 0.208 - 1TET H2 27 1.270 2.875 0.360 - 1TET H3 28 1.161 3.382 0.632 - 1TET H4 29 0.713 3.305 0.527 - 1TET H5 30 0.786 3.419 0.414 - 1TET H6 31 0.734 3.480 0.568 - 1TET H7 32 0.866 3.162 0.409 - 1TET H8 33 1.047 3.042 0.299 - 1TET H9 34 1.390 3.467 0.557 - 1TET H10 35 1.631 3.470 0.624 - 1TET H11 36 1.746 3.261 0.664 - 1TET H12 37 1.392 3.043 0.567 - 1TET H13 38 1.751 3.016 0.700 - 1TET H14 39 1.669 2.995 0.424 - 1TET H15 40 1.489 2.874 0.630 - 1TET H16 41 1.516 2.942 0.790 - 1TET H17 42 1.627 2.811 0.731 - 1TET H18 43 1.402 3.267 0.242 - 1TET H19 44 1.523 3.172 0.065 - 2TET C23 45 1.809 2.864 0.486 - 2TET O3 46 1.858 2.821 0.585 - 2TET C24 47 1.860 2.829 0.353 - 2TET C25 48 1.914 2.700 0.327 - 2TET C26 49 1.976 2.662 0.210 - 2TET C27 50 1.983 2.759 0.106 - 2TET C28 51 2.044 2.726 -0.020 - 2TET C29 52 2.034 2.595 -0.084 - 2TET C30 53 2.096 2.577 -0.208 - 2TET C31 54 2.169 2.681 -0.265 - 2TET O4 55 2.235 2.665 -0.386 - 2TET C32 56 2.161 2.583 -0.481 - 2TET C33 57 2.191 2.799 -0.200 - 2TET C34 58 2.128 2.820 -0.080 - 2TET C35 59 1.950 2.492 -0.030 - 2TET C36 60 2.013 2.367 -0.006 - 2TET C37 61 1.935 2.258 0.042 - 2TET C38 62 1.799 2.280 0.062 - 2TET C39 63 1.743 2.409 0.047 - 2TET C40 64 1.816 2.517 0.003 - 2TET C41 65 1.596 2.425 0.072 - 2TET N2 66 1.528 2.489 -0.040 - 2TET C42 67 1.574 2.508 0.196 - 2TET C43 68 1.921 2.888 0.130 - 2TET C44 69 1.863 2.923 0.252 - 2TET H20 70 1.916 2.628 0.407 - 2TET H21 71 2.021 2.564 0.198 - 2TET H22 72 2.074 2.483 -0.257 - 2TET H23 73 2.202 2.589 -0.582 - 2TET H24 74 2.056 2.612 -0.489 - 2TET H25 75 2.162 2.477 -0.454 - 2TET H26 76 2.257 2.874 -0.246 - 2TET H27 77 2.135 2.916 -0.031 - 2TET H28 78 2.118 2.347 -0.027 - 2TET H29 79 1.981 2.165 0.070 - 2TET H30 80 1.735 2.196 0.086 - 2TET H31 81 1.771 2.613 -0.011 - 2TET H32 82 1.547 2.330 0.093 - 2TET H33 83 1.515 2.591 -0.038 - 2TET H34 84 1.468 2.526 0.219 - 2TET H35 85 1.628 2.603 0.184 - 2TET H36 86 1.622 2.460 0.281 - 2TET H37 87 1.914 2.956 0.046 - 2TET H38 88 1.831 3.025 0.269 - 3TET C45 89 1.481 2.423 -0.149 - 3TET O5 90 1.487 2.303 -0.142 - 3TET C46 91 1.432 2.494 -0.267 - 3TET C47 92 1.415 2.632 -0.273 - 3TET C48 93 1.371 2.697 -0.384 - 3TET C49 94 1.339 2.627 -0.504 - 3TET C50 95 1.305 2.691 -0.636 - 3TET C51 96 1.393 2.784 -0.701 - 3TET C52 97 1.344 2.842 -0.825 - 3TET C53 98 1.218 2.816 -0.870 - 3TET O6 99 1.178 2.875 -0.987 - 3TET C54 100 1.039 2.880 -1.034 - 3TET C55 101 1.137 2.721 -0.809 - 3TET C56 102 1.176 2.660 -0.690 - 3TET C57 103 1.530 2.825 -0.653 - 3TET C58 104 1.627 2.733 -0.609 - 3TET C59 105 1.758 2.767 -0.583 - 3TET C60 106 1.787 2.904 -0.577 - 3TET C61 107 1.698 3.000 -0.618 - 3TET C62 108 1.569 2.961 -0.658 - 3TET C63 109 1.732 3.151 -0.621 - 3TET N3 110 1.662 3.209 -0.500 - 3TET C64 111 1.690 3.219 -0.752 - 3TET C65 112 1.350 2.491 -0.504 - 3TET C66 113 1.404 2.425 -0.387 - 3TET H39 114 1.428 2.690 -0.181 - 3TET H40 115 1.354 2.804 -0.379 - 3TET H41 116 1.412 2.912 -0.872 - 3TET H42 117 1.007 2.783 -1.068 - 3TET H43 118 1.022 2.940 -1.124 - 3TET H44 119 0.977 2.918 -0.951 - 3TET H45 120 1.040 2.695 -0.852 - 3TET H46 121 1.116 2.587 -0.637 - 3TET H47 122 1.602 2.630 -0.590 - 3TET H48 123 1.839 2.696 -0.570 - 3TET H49 124 1.886 2.938 -0.547 - 3TET H50 125 1.485 3.028 -0.678 - 3TET H51 126 1.838 3.168 -0.601 - 3TET H52 127 1.574 3.164 -0.476 - 3TET H53 128 1.585 3.247 -0.748 - 3TET H54 129 1.714 3.150 -0.833 - 3TET H55 130 1.747 3.310 -0.765 - 3TET H56 131 1.327 2.434 -0.592 - 3TET H57 132 1.417 2.318 -0.394 - 4TET C67 133 1.696 3.323 -0.440 - 4TET O7 134 1.788 3.395 -0.481 - 4TET C68 135 1.610 3.368 -0.334 - 4TET C69 136 1.638 3.491 -0.270 - 4TET C70 137 1.565 3.537 -0.152 - 4TET C71 138 1.472 3.464 -0.093 - 4TET C72 139 1.409 3.511 0.028 - 4TET C73 140 1.267 3.504 0.034 - 4TET C74 141 1.208 3.546 0.160 - 4TET C75 142 1.289 3.588 0.270 - 4TET O8 143 1.239 3.626 0.392 - 4TET C76 144 1.095 3.625 0.414 - 4TET C77 145 1.429 3.596 0.256 - 4TET C78 146 1.488 3.554 0.137 - 4TET C79 147 1.170 3.476 -0.077 - 4TET C80 148 1.052 3.408 -0.049 - 4TET C81 149 0.964 3.381 -0.153 - 4TET C82 150 0.986 3.425 -0.284 - 4TET C83 151 1.104 3.502 -0.309 - 4TET C84 152 1.193 3.521 -0.207 - 4TET C85 153 1.143 3.547 -0.457 - 4TET N4 154 1.260 3.472 -0.497 - 4TET C86 155 1.172 3.699 -0.477 - 4TET C87 156 1.440 3.341 -0.154 - 4TET C88 157 1.513 3.290 -0.267 - 4TET H58 158 1.714 3.557 -0.309 - 4TET H59 159 1.605 3.630 -0.111 - 4TET H60 160 1.101 3.556 0.159 - 4TET H61 161 1.051 3.536 0.368 - 4TET H62 162 1.041 3.715 0.387 - 4TET H63 163 1.077 3.610 0.521 - 4TET H64 164 1.482 3.636 0.341 - 4TET H65 165 1.597 3.554 0.132 - 4TET H66 166 1.039 3.368 0.050 - 4TET H67 167 0.874 3.326 -0.131 - 4TET H68 168 0.907 3.391 -0.351 - 4TET H69 169 1.285 3.569 -0.237 - 4TET H70 170 1.060 3.523 -0.525 - 4TET H71 171 1.343 3.488 -0.441 - 4TET H72 172 1.232 3.738 -0.395 - 4TET H73 173 1.083 3.760 -0.491 - 4TET H74 174 1.235 3.716 -0.565 - 4TET H75 175 1.365 3.276 -0.108 - 4TET H76 176 1.490 3.194 -0.311 - 5CAP C89 177 1.692 2.905 -0.196 - 5CAP O9 178 1.627 2.976 -0.090 - 5CAP H77 179 1.616 2.835 -0.232 - 5CAP H78 180 1.780 2.854 -0.154 - 5CAP H79 181 1.715 2.975 -0.276 - 6CAP C90 182 0.977 3.156 -0.731 - 6CAP C91 183 1.121 3.184 -0.685 - 6CAP C92 184 1.222 3.185 -0.804 - 6CAP C93 185 1.156 3.067 -0.588 - 6CAP O10 186 1.132 3.306 -0.611 - 6CAP C94 187 1.253 3.349 -0.563 - 6CAP O11 188 1.364 3.296 -0.567 - 6CAP H80 189 0.906 3.138 -0.650 - 6CAP H81 190 0.965 3.071 -0.799 - 6CAP H82 191 0.942 3.245 -0.784 - 6CAP H83 192 1.325 3.166 -0.771 - 6CAP H84 193 1.216 3.276 -0.864 - 6CAP H85 194 1.190 3.104 -0.870 - 6CAP H86 195 1.098 3.070 -0.494 - 6CAP H87 196 1.137 2.976 -0.644 - 6CAP H88 197 1.260 3.073 -0.557 - 4.35862 4.35862 4.35862 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218000.0 - 197 - 1TET C1 1 1.228 3.325 0.758 - 1TET O1 2 1.110 3.344 0.733 - 1TET C2 3 1.264 3.202 0.837 - 1TET C3 4 1.399 3.176 0.866 - 1TET C4 5 1.430 3.062 0.938 - 1TET C5 6 1.333 2.967 0.985 - 1TET C6 7 1.382 2.854 1.064 - 1TET C7 8 1.345 2.721 1.047 - 1TET C8 9 1.379 2.630 1.154 - 1TET C9 10 1.456 2.664 1.266 - 1TET O2 11 1.487 2.563 1.356 - 1TET C10 12 1.609 2.573 1.425 - 1TET C11 13 1.501 2.798 1.273 - 1TET C12 14 1.459 2.890 1.177 - 1TET C13 15 1.271 2.678 0.932 - 1TET C14 16 1.171 2.580 0.946 - 1TET C15 17 1.101 2.532 0.833 - 1TET C16 18 1.129 2.582 0.707 - 1TET C17 19 1.224 2.680 0.691 - 1TET C18 20 1.295 2.723 0.803 - 1TET C19 21 1.238 2.745 0.555 - 1TET N1 22 1.368 2.708 0.512 - 1TET C20 23 1.228 2.898 0.562 - 1TET C21 24 1.197 2.995 0.954 - 1TET C22 25 1.165 3.105 0.882 - 1TET H1 26 1.480 3.240 0.832 - 1TET H2 27 1.533 3.042 0.966 - 1TET H3 28 1.356 2.524 1.146 - 1TET H4 29 1.589 2.631 1.515 - 1TET H5 30 1.684 2.629 1.369 - 1TET H6 31 1.648 2.475 1.454 - 1TET H7 32 1.561 2.828 1.359 - 1TET H8 33 1.478 2.997 1.186 - 1TET H9 34 1.139 2.534 1.040 - 1TET H10 35 1.019 2.462 0.852 - 1TET H11 36 1.070 2.561 0.618 - 1TET H12 37 1.366 2.803 0.784 - 1TET H13 38 1.153 2.704 0.501 - 1TET H14 39 1.446 2.773 0.527 - 1TET H15 40 1.316 2.945 0.607 - 1TET H16 41 1.142 2.931 0.622 - 1TET H17 42 1.223 2.944 0.463 - 1TET H18 43 1.126 2.919 0.986 - 1TET H19 44 1.062 3.125 0.854 - 2TET C23 45 1.403 2.600 0.435 - 2TET O3 46 1.309 2.522 0.424 - 2TET C24 47 1.532 2.581 0.369 - 2TET C25 48 1.572 2.459 0.316 - 2TET C26 49 1.700 2.440 0.263 - 2TET C27 50 1.785 2.550 0.257 - 2TET C28 51 1.925 2.545 0.205 - 2TET C29 52 1.948 2.520 0.068 - 2TET C30 53 2.083 2.535 0.026 - 2TET C31 54 2.189 2.561 0.112 - 2TET O4 55 2.316 2.569 0.064 - 2TET C32 56 2.420 2.520 0.153 - 2TET C33 57 2.160 2.590 0.242 - 2TET C34 58 2.033 2.587 0.286 - 2TET C35 59 1.841 2.485 -0.027 - 2TET C36 60 1.855 2.370 -0.098 - 2TET C37 61 1.753 2.320 -0.177 - 2TET C38 62 1.642 2.400 -0.203 - 2TET C39 63 1.632 2.526 -0.142 - 2TET C40 64 1.727 2.563 -0.053 - 2TET C41 65 1.514 2.624 -0.184 - 2TET N2 66 1.586 2.732 -0.245 - 2TET C42 67 1.437 2.676 -0.064 - 2TET C43 68 1.747 2.676 0.314 - 2TET C44 69 1.626 2.683 0.374 - 2TET H20 70 1.503 2.375 0.308 - 2TET H21 71 1.743 2.344 0.235 - 2TET H22 72 2.107 2.532 -0.080 - 2TET H23 73 2.511 2.503 0.094 - 2TET H24 74 2.386 2.431 0.207 - 2TET H25 75 2.452 2.594 0.226 - 2TET H26 76 2.239 2.606 0.314 - 2TET H27 77 2.024 2.589 0.394 - 2TET H28 78 1.945 2.311 -0.083 - 2TET H29 79 1.772 2.222 -0.220 - 2TET H30 80 1.563 2.369 -0.272 - 2TET H31 81 1.725 2.655 0.006 - 2TET H32 82 1.442 2.572 -0.247 - 2TET H33 83 1.630 2.798 -0.179 - 2TET H34 84 1.360 2.742 -0.103 - 2TET H35 85 1.506 2.727 0.003 - 2TET H36 86 1.394 2.594 -0.007 - 2TET H37 87 1.811 2.763 0.301 - 2TET H38 88 1.605 2.780 0.419 - 3TET C45 89 1.590 2.750 -0.382 - 3TET O5 90 1.519 2.682 -0.456 - 3TET C46 91 1.682 2.849 -0.449 - 3TET C47 92 1.807 2.874 -0.397 - 3TET C48 93 1.892 2.979 -0.445 - 3TET C49 94 1.865 3.045 -0.566 - 3TET C50 95 1.943 3.161 -0.611 - 3TET C51 96 1.986 3.267 -0.527 - 3TET C52 97 2.073 3.364 -0.583 - 3TET C53 98 2.105 3.376 -0.714 - 3TET O6 99 2.175 3.486 -0.744 - 3TET C54 100 2.169 3.521 -0.880 - 3TET C55 101 2.077 3.265 -0.791 - 3TET C56 102 1.986 3.171 -0.743 - 3TET C57 103 1.943 3.290 -0.389 - 3TET C58 104 2.034 3.329 -0.289 - 3TET C59 105 1.992 3.329 -0.156 - 3TET C60 106 1.863 3.297 -0.119 - 3TET C61 107 1.772 3.269 -0.222 - 3TET C62 108 1.811 3.265 -0.353 - 3TET C63 109 1.627 3.242 -0.171 - 3TET N3 110 1.549 3.203 -0.288 - 3TET C64 111 1.565 3.364 -0.111 - 3TET C65 112 1.748 3.000 -0.634 - 3TET C66 113 1.657 2.904 -0.576 - 3TET H39 114 1.844 2.832 -0.305 - 3TET H40 115 1.986 3.006 -0.397 - 3TET H41 116 2.111 3.450 -0.529 - 3TET H42 117 2.179 3.629 -0.892 - 3TET H43 118 2.076 3.502 -0.935 - 3TET H44 119 2.249 3.478 -0.940 - 3TET H45 120 2.123 3.267 -0.889 - 3TET H46 121 1.958 3.095 -0.816 - 3TET H47 122 2.138 3.350 -0.313 - 3TET H48 123 2.072 3.342 -0.085 - 3TET H49 124 1.832 3.290 -0.015 - 3TET H50 125 1.742 3.242 -0.435 - 3TET H51 126 1.625 3.155 -0.103 - 3TET H52 127 1.536 3.277 -0.358 - 3TET H53 128 1.595 3.454 -0.165 - 3TET H54 129 1.598 3.375 -0.007 - 3TET H55 130 1.457 3.351 -0.120 - 3TET H56 131 1.727 3.040 -0.732 - 3TET H57 132 1.568 2.875 -0.631 - 4TET C67 133 1.473 3.085 -0.307 - 4TET O7 134 1.472 3.011 -0.212 - 4TET C68 135 1.411 3.049 -0.431 - 4TET C69 136 1.334 2.934 -0.440 - 4TET C70 137 1.263 2.908 -0.558 - 4TET C71 138 1.254 3.002 -0.661 - 4TET C72 139 1.165 2.978 -0.776 - 4TET C73 140 1.078 3.076 -0.834 - 4TET C74 141 1.011 3.045 -0.955 - 4TET C75 142 1.041 2.936 -1.025 - 4TET O8 143 0.974 2.917 -1.143 - 4TET C76 144 1.055 2.876 -1.256 - 4TET C77 145 1.139 2.839 -0.975 - 4TET C78 146 1.190 2.859 -0.850 - 4TET C79 147 1.049 3.203 -0.765 - 4TET C80 148 1.002 3.203 -0.633 - 4TET C81 149 0.976 3.324 -0.565 - 4TET C82 150 1.021 3.440 -0.627 - 4TET C83 151 1.077 3.442 -0.757 - 4TET C84 152 1.088 3.322 -0.824 - 4TET C85 153 1.118 3.570 -0.825 - 4TET N4 154 1.024 3.587 -0.933 - 4TET C86 155 1.257 3.568 -0.883 - 4TET C87 156 1.321 3.126 -0.644 - 4TET C88 157 1.407 3.139 -0.533 - 4TET H58 158 1.334 2.863 -0.359 - 4TET H59 159 1.207 2.815 -0.566 - 4TET H60 160 0.938 3.113 -0.997 - 4TET H61 161 1.152 2.929 -1.250 - 4TET H62 162 1.011 2.898 -1.352 - 4TET H63 163 1.077 2.768 -1.247 - 4TET H64 164 1.157 2.746 -1.028 - 4TET H65 165 1.261 2.781 -0.824 - 4TET H66 166 0.981 3.109 -0.583 - 4TET H67 167 0.919 3.336 -0.474 - 4TET H68 168 1.002 3.530 -0.572 - 4TET H69 169 1.131 3.315 -0.924 - 4TET H70 170 1.112 3.649 -0.751 - 4TET H71 171 1.030 3.523 -1.012 - 4TET H72 172 1.329 3.547 -0.804 - 4TET H73 173 1.289 3.666 -0.917 - 4TET H74 174 1.280 3.488 -0.954 - 4TET H75 175 1.314 3.204 -0.719 - 4TET H76 176 1.461 3.233 -0.527 - 5CAP C89 177 1.296 3.533 0.651 - 5CAP O9 178 1.332 3.409 0.712 - 5CAP H77 179 1.239 3.597 0.719 - 5CAP H78 180 1.236 3.510 0.563 - 5CAP H79 181 1.386 3.586 0.618 - 6CAP C90 182 0.898 3.920 -1.183 - 6CAP C91 183 0.809 3.830 -1.097 - 6CAP C92 184 0.695 3.772 -1.182 - 6CAP C93 185 0.750 3.922 -0.993 - 6CAP O10 186 0.867 3.715 -1.045 - 6CAP C94 187 0.967 3.714 -0.951 - 6CAP O11 188 1.015 3.812 -0.895 - 6CAP H80 189 0.984 3.955 -1.124 - 6CAP H81 190 0.842 4.009 -1.207 - 6CAP H82 191 0.931 3.878 -1.279 - 6CAP H83 192 0.730 3.702 -1.259 - 6CAP H84 193 0.644 3.850 -1.237 - 6CAP H85 194 0.621 3.720 -1.121 - 6CAP H86 195 0.829 3.986 -0.953 - 6CAP H87 196 0.668 3.981 -1.035 - 6CAP H88 197 0.693 3.864 -0.920 - 4.36651 4.36651 4.36651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228000.0 - 197 - 1TET C1 1 1.176 3.586 0.387 - 1TET O1 2 1.215 3.648 0.286 - 1TET C2 3 1.278 3.524 0.476 - 1TET C3 4 1.413 3.523 0.445 - 1TET C4 5 1.510 3.456 0.523 - 1TET C5 6 1.471 3.390 0.648 - 1TET C6 7 1.564 3.310 0.731 - 1TET C7 8 1.539 3.173 0.772 - 1TET C8 9 1.629 3.119 0.865 - 1TET C9 10 1.756 3.177 0.898 - 1TET O2 11 1.838 3.092 0.971 - 1TET C10 12 1.978 3.132 0.978 - 1TET C11 13 1.773 3.310 0.851 - 1TET C12 14 1.681 3.377 0.778 - 1TET C13 15 1.431 3.089 0.718 - 1TET C14 16 1.353 3.008 0.804 - 1TET C15 17 1.257 2.920 0.767 - 1TET C16 18 1.229 2.914 0.636 - 1TET C17 19 1.308 2.981 0.538 - 1TET C18 20 1.406 3.075 0.582 - 1TET C19 21 1.285 2.962 0.384 - 1TET N1 22 1.414 2.933 0.314 - 1TET C20 23 1.240 3.091 0.334 - 1TET C21 24 1.335 3.403 0.684 - 1TET C22 25 1.242 3.468 0.600 - 1TET H1 26 1.440 3.562 0.348 - 1TET H2 27 1.617 3.465 0.501 - 1TET H3 28 1.617 3.014 0.891 - 1TET H4 29 2.043 3.045 0.992 - 1TET H5 30 1.988 3.200 1.064 - 1TET H6 31 2.012 3.181 0.887 - 1TET H7 32 1.869 3.354 0.875 - 1TET H8 33 1.706 3.480 0.756 - 1TET H9 34 1.380 3.010 0.909 - 1TET H10 35 1.191 2.869 0.836 - 1TET H11 36 1.155 2.843 0.600 - 1TET H12 37 1.472 3.129 0.515 - 1TET H13 38 1.207 2.886 0.383 - 1TET H14 39 1.487 2.999 0.342 - 1TET H15 40 1.199 3.075 0.233 - 1TET H16 41 1.320 3.165 0.328 - 1TET H17 42 1.153 3.127 0.389 - 1TET H18 43 1.307 3.354 0.777 - 1TET H19 44 1.144 3.469 0.648 - 2TET C23 45 1.447 2.809 0.261 - 2TET O3 46 1.358 2.720 0.261 - 2TET C24 47 1.583 2.779 0.213 - 2TET C25 48 1.616 2.646 0.170 - 2TET C26 49 1.744 2.615 0.125 - 2TET C27 50 1.838 2.713 0.094 - 2TET C28 51 1.978 2.693 0.045 - 2TET C29 52 2.002 2.600 -0.063 - 2TET C30 53 2.138 2.564 -0.085 - 2TET C31 54 2.243 2.617 -0.010 - 2TET O4 55 2.366 2.576 -0.052 - 2TET C32 56 2.464 2.551 0.045 - 2TET C33 57 2.223 2.718 0.082 - 2TET C34 58 2.085 2.752 0.111 - 2TET C35 59 1.899 2.509 -0.123 - 2TET C36 60 1.925 2.366 -0.123 - 2TET C37 61 1.835 2.284 -0.178 - 2TET C38 62 1.721 2.334 -0.244 - 2TET C39 63 1.705 2.473 -0.257 - 2TET C40 64 1.792 2.559 -0.193 - 2TET C41 65 1.590 2.534 -0.340 - 2TET N2 66 1.637 2.638 -0.420 - 2TET C42 67 1.485 2.585 -0.238 - 2TET C43 68 1.799 2.848 0.113 - 2TET C44 69 1.675 2.880 0.176 - 2TET H20 70 1.539 2.570 0.174 - 2TET H21 71 1.762 2.509 0.114 - 2TET H22 72 2.156 2.492 -0.165 - 2TET H23 73 2.426 2.499 0.134 - 2TET H24 74 2.521 2.639 0.074 - 2TET H25 75 2.537 2.480 0.004 - 2TET H26 76 2.311 2.767 0.121 - 2TET H27 77 2.060 2.826 0.187 - 2TET H28 78 2.014 2.333 -0.070 - 2TET H29 79 1.863 2.180 -0.165 - 2TET H30 80 1.645 2.268 -0.285 - 2TET H31 81 1.775 2.667 -0.196 - 2TET H32 82 1.542 2.459 -0.404 - 2TET H33 83 1.721 2.690 -0.394 - 2TET H34 84 1.522 2.674 -0.186 - 2TET H35 85 1.472 2.515 -0.155 - 2TET H36 86 1.390 2.604 -0.288 - 2TET H37 87 1.869 2.918 0.071 - 2TET H38 88 1.654 2.985 0.190 - 3TET C45 89 1.566 2.706 -0.521 - 3TET O5 90 1.452 2.667 -0.551 - 3TET C46 91 1.621 2.818 -0.587 - 3TET C47 92 1.753 2.851 -0.565 - 3TET C48 93 1.815 2.963 -0.619 - 3TET C49 94 1.736 3.043 -0.705 - 3TET C50 95 1.790 3.159 -0.784 - 3TET C51 96 1.888 3.242 -0.737 - 3TET C52 97 1.951 3.333 -0.822 - 3TET C53 98 1.914 3.345 -0.955 - 3TET O6 99 1.976 3.436 -1.032 - 3TET C54 100 1.918 3.465 -1.156 - 3TET C55 101 1.822 3.256 -1.005 - 3TET C56 102 1.756 3.166 -0.926 - 3TET C57 103 1.933 3.248 -0.596 - 3TET C58 104 2.070 3.251 -0.569 - 3TET C59 105 2.119 3.273 -0.438 - 3TET C60 106 2.028 3.274 -0.331 - 3TET C61 107 1.891 3.258 -0.355 - 3TET C62 108 1.844 3.248 -0.484 - 3TET C63 109 1.797 3.265 -0.234 - 3TET N3 110 1.701 3.156 -0.234 - 3TET C64 111 1.725 3.402 -0.232 - 3TET C65 112 1.602 3.005 -0.734 - 3TET C66 113 1.542 2.895 -0.671 - 3TET H39 114 1.816 2.797 -0.496 - 3TET H40 115 1.919 2.977 -0.592 - 3TET H41 116 2.020 3.405 -0.779 - 3TET H42 117 1.815 3.498 -1.141 - 3TET H43 118 1.922 3.383 -1.229 - 3TET H44 119 1.970 3.549 -1.204 - 3TET H45 120 1.797 3.255 -1.111 - 3TET H46 121 1.688 3.093 -0.968 - 3TET H47 122 2.144 3.250 -0.649 - 3TET H48 123 2.225 3.283 -0.416 - 3TET H49 124 2.065 3.279 -0.228 - 3TET H50 125 1.737 3.243 -0.503 - 3TET H51 126 1.863 3.249 -0.148 - 3TET H52 127 1.665 3.137 -0.327 - 3TET H53 128 1.649 3.411 -0.310 - 3TET H54 129 1.797 3.485 -0.245 - 3TET H55 130 1.680 3.415 -0.133 - 3TET H56 131 1.541 3.066 -0.800 - 3TET H57 132 1.438 2.870 -0.693 - 4TET C67 133 1.646 3.099 -0.119 - 4TET O7 134 1.686 3.147 -0.013 - 4TET C68 135 1.522 3.020 -0.131 - 4TET C69 136 1.433 3.004 -0.020 - 4TET C70 137 1.322 2.927 -0.037 - 4TET C71 138 1.290 2.867 -0.162 - 4TET C72 139 1.166 2.791 -0.177 - 4TET C73 140 1.066 2.823 -0.269 - 4TET C74 141 0.965 2.727 -0.289 - 4TET C75 142 0.964 2.605 -0.216 - 4TET O8 143 0.859 2.530 -0.246 - 4TET C76 144 0.867 2.393 -0.233 - 4TET C77 145 1.057 2.574 -0.123 - 4TET C78 146 1.161 2.668 -0.102 - 4TET C79 147 1.059 2.959 -0.339 - 4TET C80 148 1.090 3.082 -0.268 - 4TET C81 149 1.095 3.205 -0.338 - 4TET C82 150 1.064 3.212 -0.474 - 4TET C83 151 1.028 3.095 -0.546 - 4TET C84 152 1.028 2.972 -0.479 - 4TET C85 153 0.969 3.108 -0.687 - 4TET N4 154 0.829 3.142 -0.670 - 4TET C86 155 0.980 2.982 -0.773 - 4TET C87 156 1.371 2.890 -0.272 - 4TET C88 157 1.493 2.958 -0.254 - 4TET H58 158 1.450 3.055 0.075 - 4TET H59 159 1.253 2.917 0.046 - 4TET H60 160 0.881 2.752 -0.354 - 4TET H61 161 0.954 2.357 -0.288 - 4TET H62 162 0.779 2.355 -0.288 - 4TET H63 163 0.868 2.360 -0.129 - 4TET H64 164 1.057 2.480 -0.069 - 4TET H65 165 1.246 2.639 -0.042 - 4TET H66 166 1.104 3.072 -0.162 - 4TET H67 167 1.128 3.288 -0.276 - 4TET H68 168 1.054 3.306 -0.528 - 4TET H69 169 0.994 2.882 -0.530 - 4TET H70 170 1.022 3.191 -0.733 - 4TET H71 171 0.779 3.081 -0.603 - 4TET H72 172 0.942 2.997 -0.874 - 4TET H73 173 0.921 2.907 -0.720 - 4TET H74 174 1.083 2.948 -0.781 - 4TET H75 175 1.343 2.868 -0.374 - 4TET H76 176 1.561 2.970 -0.338 - 5CAP C89 177 0.945 3.648 0.367 - 5CAP O9 178 1.047 3.556 0.418 - 5CAP H77 179 0.951 3.744 0.419 - 5CAP H78 180 0.843 3.608 0.375 - 5CAP H79 181 0.962 3.669 0.261 - 6CAP C90 182 0.463 3.346 -0.546 - 6CAP C91 183 0.577 3.398 -0.622 - 6CAP C92 184 0.664 3.491 -0.532 - 6CAP C93 185 0.533 3.471 -0.753 - 6CAP O10 186 0.641 3.267 -0.656 - 6CAP C94 187 0.768 3.265 -0.689 - 6CAP O11 188 0.831 3.358 -0.738 - 6CAP H80 189 0.489 3.296 -0.451 - 6CAP H81 190 0.405 3.272 -0.601 - 6CAP H82 191 0.398 3.431 -0.527 - 6CAP H83 192 0.695 3.425 -0.450 - 6CAP H84 193 0.597 3.572 -0.498 - 6CAP H85 194 0.752 3.537 -0.578 - 6CAP H86 195 0.624 3.508 -0.802 - 6CAP H87 196 0.481 3.393 -0.810 - 6CAP H88 197 0.461 3.550 -0.733 - 4.34869 4.34869 4.34869 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230000.0 - 197 - 1TET C1 1 1.275 2.623 0.798 - 1TET O1 2 1.321 2.520 0.749 - 1TET C2 3 1.182 2.711 0.719 - 1TET C3 4 1.115 2.818 0.779 - 1TET C4 5 1.028 2.897 0.705 - 1TET C5 6 1.011 2.862 0.571 - 1TET C6 7 0.925 2.940 0.488 - 1TET C7 8 0.964 2.991 0.364 - 1TET C8 9 0.863 3.058 0.295 - 1TET C9 10 0.732 3.069 0.335 - 1TET O2 11 0.647 3.137 0.247 - 1TET C10 12 0.511 3.154 0.277 - 1TET C11 13 0.698 3.010 0.457 - 1TET C12 14 0.794 2.945 0.534 - 1TET C13 15 1.098 2.993 0.307 - 1TET C14 16 1.206 3.038 0.381 - 1TET C15 17 1.333 3.049 0.324 - 1TET C16 18 1.354 3.018 0.191 - 1TET C17 19 1.248 2.973 0.113 - 1TET C18 20 1.118 2.960 0.172 - 1TET C19 21 1.279 2.940 -0.036 - 1TET N1 22 1.411 2.882 -0.039 - 1TET C20 23 1.262 3.073 -0.107 - 1TET C21 24 1.077 2.754 0.511 - 1TET C22 25 1.164 2.677 0.581 - 1TET H1 26 1.123 2.840 0.885 - 1TET H2 27 0.983 2.987 0.744 - 1TET H3 28 0.891 3.121 0.211 - 1TET H4 29 0.503 3.215 0.369 - 1TET H5 30 0.464 3.055 0.282 - 1TET H6 31 0.468 3.221 0.203 - 1TET H7 32 0.593 3.012 0.485 - 1TET H8 33 0.758 2.899 0.626 - 1TET H9 34 1.201 3.045 0.489 - 1TET H10 35 1.414 3.074 0.391 - 1TET H11 36 1.453 3.032 0.152 - 1TET H12 37 1.034 2.930 0.110 - 1TET H13 38 1.212 2.861 -0.071 - 1TET H14 39 1.490 2.943 -0.059 - 1TET H15 40 1.157 3.103 -0.092 - 1TET H16 41 1.276 3.056 -0.215 - 1TET H17 42 1.326 3.154 -0.072 - 1TET H18 43 1.054 2.721 0.410 - 1TET H19 44 1.230 2.606 0.533 - 2TET C23 45 1.442 2.747 -0.037 - 2TET O3 46 1.364 2.658 -0.058 - 2TET C24 47 1.584 2.720 -0.025 - 2TET C25 48 1.639 2.618 -0.111 - 2TET C26 49 1.771 2.588 -0.103 - 2TET C27 50 1.858 2.649 -0.011 - 2TET C28 51 2.000 2.616 -0.003 - 2TET C29 52 2.098 2.719 0.018 - 2TET C30 53 2.234 2.686 0.048 - 2TET C31 54 2.277 2.552 0.055 - 2TET O4 55 2.407 2.527 0.090 - 2TET C32 56 2.463 2.402 0.050 - 2TET C33 57 2.182 2.456 0.014 - 2TET C34 58 2.043 2.482 -0.009 - 2TET C35 59 2.079 2.871 0.007 - 2TET C36 60 2.120 2.964 0.101 - 2TET C37 61 2.101 3.104 0.092 - 2TET C38 62 2.034 3.150 -0.018 - 2TET C39 63 1.987 3.063 -0.118 - 2TET C40 64 2.016 2.926 -0.112 - 2TET C41 65 1.926 3.117 -0.251 - 2TET N2 66 1.840 3.020 -0.325 - 2TET C42 67 2.047 3.156 -0.341 - 2TET C43 68 1.806 2.746 0.072 - 2TET C44 69 1.668 2.780 0.067 - 2TET H20 70 1.581 2.557 -0.181 - 2TET H21 71 1.820 2.514 -0.165 - 2TET H22 72 2.307 2.763 0.066 - 2TET H23 73 2.448 2.382 -0.056 - 2TET H24 74 2.420 2.324 0.115 - 2TET H25 75 2.570 2.401 0.070 - 2TET H26 76 2.208 2.351 0.012 - 2TET H27 77 1.976 2.397 -0.018 - 2TET H28 78 2.169 2.931 0.192 - 2TET H29 79 2.119 3.167 0.179 - 2TET H30 80 2.020 3.258 -0.026 - 2TET H31 81 1.989 2.863 -0.197 - 2TET H32 82 1.864 3.204 -0.227 - 2TET H33 83 1.865 2.995 -0.420 - 2TET H34 84 2.109 3.067 -0.352 - 2TET H35 85 2.097 3.243 -0.297 - 2TET H36 86 2.012 3.192 -0.439 - 2TET H37 87 1.855 2.804 0.150 - 2TET H38 88 1.623 2.857 0.129 - 3TET C45 89 1.710 2.994 -0.291 - 3TET O5 90 1.659 3.053 -0.195 - 3TET C46 91 1.644 2.887 -0.355 - 3TET C47 92 1.716 2.775 -0.409 - 3TET C48 93 1.647 2.665 -0.459 - 3TET C49 94 1.512 2.660 -0.449 - 3TET C50 95 1.438 2.535 -0.492 - 3TET C51 96 1.444 2.479 -0.623 - 3TET C52 97 1.366 2.367 -0.646 - 3TET C53 98 1.284 2.305 -0.555 - 3TET O6 99 1.203 2.206 -0.605 - 3TET C54 100 1.099 2.155 -0.518 - 3TET C55 101 1.288 2.354 -0.423 - 3TET C56 102 1.359 2.473 -0.397 - 3TET C57 103 1.519 2.544 -0.735 - 3TET C58 104 1.605 2.473 -0.818 - 3TET C59 105 1.664 2.541 -0.926 - 3TET C60 106 1.637 2.675 -0.958 - 3TET C61 107 1.548 2.740 -0.877 - 3TET C62 108 1.491 2.677 -0.767 - 3TET C63 109 1.519 2.887 -0.906 - 3TET N3 110 1.562 2.967 -0.791 - 3TET C64 111 1.370 2.926 -0.925 - 3TET C65 112 1.431 2.767 -0.395 - 3TET C66 113 1.503 2.879 -0.354 - 3TET H39 114 1.824 2.773 -0.402 - 3TET H40 115 1.708 2.583 -0.497 - 3TET H41 116 1.364 2.310 -0.739 - 3TET H42 117 1.032 2.088 -0.573 - 3TET H43 118 1.034 2.238 -0.489 - 3TET H44 119 1.133 2.095 -0.434 - 3TET H45 120 1.228 2.313 -0.342 - 3TET H46 121 1.357 2.511 -0.295 - 3TET H47 122 1.620 2.370 -0.792 - 3TET H48 123 1.731 2.479 -0.985 - 3TET H49 124 1.682 2.720 -1.046 - 3TET H50 125 1.418 2.724 -0.702 - 3TET H51 126 1.568 2.914 -0.999 - 3TET H52 127 1.523 2.956 -0.698 - 3TET H53 128 1.355 3.034 -0.920 - 3TET H54 129 1.308 2.873 -0.853 - 3TET H55 130 1.343 2.891 -1.026 - 3TET H56 131 1.323 2.770 -0.383 - 3TET H57 132 1.444 2.963 -0.320 - 4TET C67 133 1.654 3.064 -0.808 - 4TET O7 134 1.733 3.075 -0.904 - 4TET C68 135 1.676 3.160 -0.697 - 4TET C69 136 1.777 3.261 -0.702 - 4TET C70 137 1.791 3.353 -0.599 - 4TET C71 138 1.697 3.359 -0.495 - 4TET C72 139 1.722 3.455 -0.386 - 4TET C73 140 1.624 3.542 -0.333 - 4TET C74 141 1.662 3.629 -0.231 - 4TET C75 142 1.792 3.627 -0.182 - 4TET O8 143 1.822 3.717 -0.077 - 4TET C76 144 1.951 3.788 -0.075 - 4TET C77 145 1.885 3.540 -0.227 - 4TET C78 146 1.854 3.455 -0.333 - 4TET C79 147 1.484 3.549 -0.387 - 4TET C80 148 1.458 3.574 -0.518 - 4TET C81 149 1.329 3.595 -0.567 - 4TET C82 150 1.223 3.586 -0.480 - 4TET C83 151 1.243 3.561 -0.343 - 4TET C84 152 1.372 3.537 -0.299 - 4TET C85 153 1.121 3.560 -0.252 - 4TET N4 154 1.151 3.632 -0.126 - 4TET C86 155 1.087 3.420 -0.212 - 4TET C87 156 1.598 3.262 -0.487 - 4TET C88 157 1.586 3.167 -0.584 - 4TET H58 158 1.855 3.256 -0.778 - 4TET H59 159 1.876 3.421 -0.603 - 4TET H60 160 1.584 3.696 -0.192 - 4TET H61 161 2.016 3.758 0.008 - 4TET H62 162 1.915 3.892 -0.070 - 4TET H63 163 2.011 3.771 -0.165 - 4TET H64 164 1.985 3.540 -0.187 - 4TET H65 165 1.934 3.399 -0.383 - 4TET H66 166 1.536 3.582 -0.593 - 4TET H67 167 1.305 3.612 -0.672 - 4TET H68 168 1.123 3.611 -0.515 - 4TET H69 169 1.387 3.513 -0.195 - 4TET H70 170 1.037 3.608 -0.302 - 4TET H71 171 1.248 3.645 -0.099 - 4TET H72 172 0.989 3.422 -0.165 - 4TET H73 173 1.165 3.380 -0.146 - 4TET H74 174 1.085 3.350 -0.297 - 4TET H75 175 1.536 3.257 -0.399 - 4TET H76 176 1.505 3.096 -0.573 - 5CAP C89 177 1.401 2.591 1.002 - 5CAP O9 178 1.307 2.659 0.920 - 5CAP H77 179 1.507 2.611 0.983 - 5CAP H78 180 1.384 2.483 1.003 - 5CAP H79 181 1.390 2.626 1.106 - 6CAP C90 182 0.937 3.931 0.090 - 6CAP C91 183 1.036 3.832 0.152 - 6CAP C92 184 0.955 3.728 0.232 - 6CAP C93 185 1.133 3.908 0.248 - 6CAP O10 186 1.117 3.768 0.063 - 6CAP C94 187 1.063 3.693 -0.038 - 6CAP O11 188 0.943 3.682 -0.069 - 6CAP H80 189 0.891 3.988 0.171 - 6CAP H81 190 0.856 3.887 0.030 - 6CAP H82 191 0.993 4.002 0.028 - 6CAP H83 192 0.872 3.683 0.175 - 6CAP H84 193 0.914 3.781 0.320 - 6CAP H85 194 1.023 3.649 0.265 - 6CAP H86 195 1.198 3.975 0.190 - 6CAP H87 196 1.079 3.965 0.325 - 6CAP H88 197 1.195 3.831 0.295 - 4.35253 4.35253 4.35253 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248000.0 - 197 - 1TET C1 1 1.426 2.792 0.291 - 1TET O1 2 1.434 2.781 0.169 - 1TET C2 3 1.343 2.687 0.367 - 1TET C3 4 1.326 2.706 0.504 - 1TET C4 5 1.230 2.642 0.575 - 1TET C5 6 1.147 2.548 0.515 - 1TET C6 7 1.039 2.478 0.589 - 1TET C7 8 1.072 2.388 0.692 - 1TET C8 9 0.960 2.334 0.769 - 1TET C9 10 0.831 2.364 0.739 - 1TET O2 11 0.733 2.316 0.826 - 1TET C10 12 0.608 2.379 0.817 - 1TET C11 13 0.801 2.445 0.628 - 1TET C12 14 0.907 2.501 0.554 - 1TET C13 15 1.206 2.337 0.722 - 1TET C14 16 1.245 2.298 0.849 - 1TET C15 17 1.368 2.233 0.876 - 1TET C16 18 1.457 2.200 0.773 - 1TET C17 19 1.421 2.233 0.644 - 1TET C18 20 1.299 2.295 0.620 - 1TET C19 21 1.511 2.196 0.529 - 1TET N1 22 1.587 2.317 0.504 - 1TET C20 23 1.434 2.141 0.403 - 1TET C21 24 1.176 2.514 0.377 - 1TET C22 25 1.268 2.591 0.303 - 1TET H1 26 1.377 2.787 0.556 - 1TET H2 27 1.210 2.673 0.677 - 1TET H3 28 0.976 2.276 0.858 - 1TET H4 29 0.621 2.487 0.817 - 1TET H5 30 0.550 2.351 0.906 - 1TET H6 31 0.546 2.351 0.731 - 1TET H7 32 0.702 2.472 0.592 - 1TET H8 33 0.874 2.565 0.473 - 1TET H9 34 1.183 2.330 0.933 - 1TET H10 35 1.399 2.218 0.979 - 1TET H11 36 1.548 2.148 0.793 - 1TET H12 37 1.276 2.315 0.515 - 1TET H13 38 1.582 2.119 0.559 - 1TET H14 39 1.547 2.409 0.528 - 1TET H15 40 1.494 2.083 0.332 - 1TET H16 41 1.393 2.224 0.346 - 1TET H17 42 1.353 2.072 0.430 - 1TET H18 43 1.125 2.435 0.323 - 1TET H19 44 1.281 2.563 0.199 - 2TET C23 45 1.708 2.314 0.433 - 2TET O3 46 1.749 2.208 0.392 - 2TET C24 47 1.772 2.447 0.400 - 2TET C25 48 1.873 2.453 0.307 - 2TET C26 49 1.936 2.578 0.269 - 2TET C27 50 1.881 2.691 0.322 - 2TET C28 51 1.910 2.825 0.276 - 2TET C29 52 1.913 2.862 0.139 - 2TET C30 53 1.959 2.983 0.107 - 2TET C31 54 1.991 3.083 0.196 - 2TET O4 55 2.043 3.199 0.132 - 2TET C32 56 2.127 3.289 0.208 - 2TET C33 57 1.979 3.059 0.333 - 2TET C34 58 1.949 2.921 0.376 - 2TET C35 59 1.870 2.770 0.028 - 2TET C36 60 1.957 2.729 -0.073 - 2TET C37 61 1.923 2.626 -0.165 - 2TET C38 62 1.803 2.556 -0.147 - 2TET C39 63 1.714 2.604 -0.051 - 2TET C40 64 1.747 2.712 0.025 - 2TET C41 65 1.585 2.521 -0.029 - 2TET N2 66 1.475 2.604 -0.066 - 2TET C42 67 1.561 2.468 0.109 - 2TET C43 68 1.788 2.687 0.423 - 2TET C44 69 1.747 2.566 0.475 - 2TET H20 70 1.912 2.358 0.272 - 2TET H21 71 2.013 2.573 0.192 - 2TET H22 72 1.965 3.014 0.003 - 2TET H23 73 2.068 3.337 0.286 - 2TET H24 74 2.174 3.364 0.143 - 2TET H25 75 2.205 3.226 0.253 - 2TET H26 76 2.010 3.125 0.414 - 2TET H27 77 1.942 2.907 0.483 - 2TET H28 78 2.055 2.774 -0.080 - 2TET H29 79 1.994 2.582 -0.235 - 2TET H30 80 1.789 2.470 -0.212 - 2TET H31 81 1.679 2.750 0.100 - 2TET H32 82 1.584 2.434 -0.095 - 2TET H33 83 1.478 2.695 -0.019 - 2TET H34 84 1.552 2.548 0.183 - 2TET H35 85 1.644 2.399 0.128 - 2TET H36 86 1.470 2.407 0.112 - 2TET H37 87 1.750 2.772 0.478 - 2TET H38 88 1.664 2.557 0.546 - 3TET C45 89 1.396 2.593 -0.180 - 3TET O5 90 1.437 2.509 -0.260 - 3TET C46 91 1.284 2.691 -0.211 - 3TET C47 92 1.226 2.698 -0.337 - 3TET C48 93 1.111 2.781 -0.353 - 3TET C49 94 1.052 2.864 -0.258 - 3TET C50 95 0.930 2.949 -0.282 - 3TET C51 96 0.919 3.060 -0.379 - 3TET C52 97 0.800 3.126 -0.398 - 3TET C53 98 0.690 3.094 -0.319 - 3TET O6 99 0.574 3.169 -0.324 - 3TET C54 100 0.523 3.213 -0.451 - 3TET C55 101 0.704 3.006 -0.216 - 3TET C56 102 0.822 2.926 -0.200 - 3TET C57 103 1.032 3.092 -0.473 - 3TET C58 104 1.006 3.116 -0.613 - 3TET C59 105 1.099 3.146 -0.705 - 3TET C60 106 1.231 3.161 -0.661 - 3TET C61 107 1.272 3.134 -0.529 - 3TET C62 108 1.169 3.104 -0.436 - 3TET C63 109 1.415 3.165 -0.488 - 3TET N3 110 1.439 3.310 -0.499 - 3TET C64 111 1.522 3.081 -0.566 - 3TET C65 112 1.111 2.844 -0.134 - 3TET C66 113 1.227 2.765 -0.111 - 3TET H39 114 1.266 2.642 -0.419 - 3TET H40 115 1.068 2.771 -0.452 - 3TET H41 116 0.790 3.212 -0.463 - 3TET H42 117 0.535 3.134 -0.527 - 3TET H43 118 0.558 3.312 -0.480 - 3TET H44 119 0.414 3.225 -0.448 - 3TET H45 120 0.628 2.998 -0.139 - 3TET H46 121 0.827 2.853 -0.120 - 3TET H47 122 0.903 3.113 -0.643 - 3TET H48 123 1.066 3.162 -0.807 - 3TET H49 124 1.306 3.188 -0.736 - 3TET H50 125 1.196 3.095 -0.332 - 3TET H51 126 1.435 3.137 -0.384 - 3TET H52 127 1.486 3.343 -0.585 - 3TET H53 128 1.491 2.978 -0.575 - 3TET H54 129 1.616 3.078 -0.510 - 3TET H55 130 1.533 3.122 -0.667 - 3TET H56 131 1.077 2.899 -0.046 - 3TET H57 132 1.286 2.753 -0.020 - 4TET C67 133 1.436 3.400 -0.400 - 4TET O7 134 1.400 3.368 -0.293 - 4TET C68 135 1.482 3.540 -0.420 - 4TET C69 136 1.528 3.615 -0.306 - 4TET C70 137 1.574 3.748 -0.323 - 4TET C71 138 1.585 3.805 -0.449 - 4TET C72 139 1.636 3.945 -0.459 - 4TET C73 140 1.727 3.996 -0.562 - 4TET C74 141 1.748 4.142 -0.556 - 4TET C75 142 1.705 4.221 -0.444 - 4TET O8 143 1.744 4.356 -0.420 - 4TET C76 144 1.847 4.415 -0.494 - 4TET C77 145 1.616 4.169 -0.353 - 4TET C78 146 1.581 4.036 -0.366 - 4TET C79 147 1.781 3.924 -0.677 - 4TET C80 148 1.791 3.971 -0.806 - 4TET C81 149 1.833 3.898 -0.920 - 4TET C82 150 1.869 3.770 -0.905 - 4TET C83 151 1.867 3.709 -0.777 - 4TET C84 152 1.829 3.786 -0.668 - 4TET C85 153 1.907 3.565 -0.763 - 4TET N4 154 1.808 3.472 -0.710 - 4TET C86 155 2.032 3.566 -0.664 - 4TET C87 156 1.540 3.726 -0.560 - 4TET C88 157 1.496 3.596 -0.546 - 4TET H58 158 1.521 3.575 -0.205 - 4TET H59 159 1.605 3.793 -0.229 - 4TET H60 160 1.808 4.194 -0.629 - 4TET H61 161 1.874 4.515 -0.459 - 4TET H62 162 1.816 4.425 -0.599 - 4TET H63 163 1.939 4.354 -0.499 - 4TET H64 164 1.565 4.230 -0.278 - 4TET H65 165 1.497 4.002 -0.307 - 4TET H66 166 1.754 4.071 -0.825 - 4TET H67 167 1.832 3.950 -1.015 - 4TET H68 168 1.904 3.720 -0.995 - 4TET H69 169 1.834 3.734 -0.573 - 4TET H70 170 1.942 3.531 -0.860 - 4TET H71 171 1.783 3.490 -0.612 - 4TET H72 172 2.010 3.600 -0.561 - 4TET H73 173 2.112 3.629 -0.702 - 4TET H74 174 2.066 3.461 -0.661 - 4TET H75 175 1.542 3.764 -0.661 - 4TET H76 176 1.469 3.536 -0.632 - 5CAP C89 177 1.552 2.991 0.296 - 5CAP O9 178 1.487 2.885 0.366 - 5CAP H77 179 1.507 3.082 0.338 - 5CAP H78 180 1.525 2.989 0.189 - 5CAP H79 181 1.661 2.995 0.302 - 6CAP C90 182 1.669 3.194 -0.989 - 6CAP C91 183 1.631 3.341 -1.000 - 6CAP C92 184 1.478 3.362 -0.979 - 6CAP C93 185 1.665 3.384 -1.152 - 6CAP O10 186 1.712 3.427 -0.914 - 6CAP C94 187 1.715 3.406 -0.780 - 6CAP O11 188 1.634 3.343 -0.719 - 6CAP H80 189 1.636 3.160 -0.890 - 6CAP H81 190 1.775 3.176 -1.011 - 6CAP H82 191 1.609 3.136 -1.060 - 6CAP H83 192 1.451 3.464 -0.949 - 6CAP H84 193 1.448 3.301 -0.893 - 6CAP H85 194 1.415 3.329 -1.061 - 6CAP H86 195 1.632 3.300 -1.212 - 6CAP H87 196 1.614 3.478 -1.181 - 6CAP H88 197 1.773 3.396 -1.162 - 4.35634 4.35634 4.35634 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260000.0 - 197 - 1TET C1 1 1.436 2.747 0.426 - 1TET O1 2 1.421 2.846 0.357 - 1TET C2 3 1.334 2.642 0.435 - 1TET C3 4 1.337 2.562 0.546 - 1TET C4 5 1.235 2.467 0.570 - 1TET C5 6 1.124 2.459 0.480 - 1TET C6 7 1.004 2.377 0.525 - 1TET C7 8 1.014 2.238 0.560 - 1TET C8 9 0.901 2.163 0.586 - 1TET C9 10 0.774 2.224 0.587 - 1TET O2 11 0.669 2.142 0.617 - 1TET C10 12 0.544 2.207 0.651 - 1TET C11 13 0.764 2.356 0.540 - 1TET C12 14 0.879 2.434 0.521 - 1TET C13 15 1.142 2.165 0.565 - 1TET C14 16 1.193 2.097 0.677 - 1TET C15 17 1.313 2.030 0.666 - 1TET C16 18 1.388 2.040 0.550 - 1TET C17 19 1.344 2.103 0.434 - 1TET C18 20 1.219 2.160 0.444 - 1TET C19 21 1.427 2.102 0.306 - 1TET N1 22 1.517 2.215 0.305 - 1TET C20 23 1.330 2.102 0.189 - 1TET C21 24 1.115 2.545 0.367 - 1TET C22 25 1.219 2.631 0.343 - 1TET H1 26 1.407 2.567 0.629 - 1TET H2 27 1.242 2.405 0.659 - 1TET H3 28 0.901 2.059 0.619 - 1TET H4 29 0.468 2.134 0.679 - 1TET H5 30 0.508 2.259 0.561 - 1TET H6 31 0.566 2.280 0.731 - 1TET H7 32 0.667 2.403 0.529 - 1TET H8 33 0.886 2.535 0.482 - 1TET H9 34 1.134 2.111 0.768 - 1TET H10 35 1.355 1.983 0.755 - 1TET H11 36 1.483 1.988 0.561 - 1TET H12 37 1.175 2.218 0.365 - 1TET H13 38 1.491 2.014 0.312 - 1TET H14 39 1.503 2.283 0.380 - 1TET H15 40 1.255 2.024 0.202 - 1TET H16 41 1.388 2.073 0.099 - 1TET H17 42 1.265 2.189 0.179 - 1TET H18 43 1.028 2.529 0.304 - 1TET H19 44 1.205 2.697 0.258 - 2TET C23 45 1.637 2.223 0.238 - 2TET O3 46 1.669 2.140 0.155 - 2TET C24 47 1.729 2.334 0.282 - 2TET C25 48 1.825 2.383 0.191 - 2TET C26 49 1.905 2.496 0.223 - 2TET C27 50 1.878 2.568 0.342 - 2TET C28 51 1.938 2.699 0.371 - 2TET C29 52 1.947 2.803 0.275 - 2TET C30 53 2.014 2.922 0.304 - 2TET C31 54 2.076 2.940 0.427 - 2TET O4 55 2.143 3.059 0.450 - 2TET C32 56 2.157 3.103 0.583 - 2TET C33 57 2.065 2.841 0.524 - 2TET C34 58 1.998 2.717 0.499 - 2TET C35 59 1.879 2.785 0.147 - 2TET C36 60 1.944 2.797 0.026 - 2TET C37 61 1.886 2.766 -0.097 - 2TET C38 62 1.756 2.725 -0.101 - 2TET C39 63 1.682 2.711 0.017 - 2TET C40 64 1.745 2.747 0.139 - 2TET C41 65 1.538 2.675 0.011 - 2TET N2 66 1.452 2.788 0.056 - 2TET C42 67 1.508 2.551 0.096 - 2TET C43 68 1.791 2.510 0.438 - 2TET C44 69 1.718 2.398 0.407 - 2TET H20 70 1.836 2.334 0.096 - 2TET H21 71 1.971 2.539 0.149 - 2TET H22 72 2.006 2.999 0.227 - 2TET H23 73 2.240 3.052 0.632 - 2TET H24 74 2.064 3.098 0.642 - 2TET H25 75 2.182 3.209 0.591 - 2TET H26 76 2.110 2.859 0.621 - 2TET H27 77 1.999 2.634 0.569 - 2TET H28 78 2.047 2.829 0.009 - 2TET H29 79 1.935 2.798 -0.189 - 2TET H30 80 1.709 2.701 -0.196 - 2TET H31 81 1.696 2.719 0.232 - 2TET H32 82 1.514 2.635 -0.088 - 2TET H33 83 1.497 2.854 0.120 - 2TET H34 84 1.529 2.561 0.202 - 2TET H35 85 1.567 2.468 0.058 - 2TET H36 86 1.401 2.526 0.093 - 2TET H37 87 1.776 2.558 0.534 - 2TET H38 88 1.654 2.348 0.479 - 3TET C45 89 1.347 2.830 -0.030 - 3TET O5 90 1.319 2.767 -0.130 - 3TET C46 91 1.283 2.958 -0.003 - 3TET C47 92 1.179 3.008 -0.083 - 3TET C48 93 1.121 3.137 -0.066 - 3TET C49 94 1.171 3.221 0.036 - 3TET C50 95 1.119 3.355 0.059 - 3TET C51 96 1.106 3.454 -0.047 - 3TET C52 97 1.063 3.579 -0.010 - 3TET C53 98 1.022 3.613 0.116 - 3TET O6 99 0.969 3.741 0.130 - 3TET C54 100 0.917 3.778 0.256 - 3TET C55 101 1.021 3.513 0.217 - 3TET C56 102 1.078 3.387 0.188 - 3TET C57 103 1.152 3.431 -0.184 - 3TET C58 104 1.070 3.402 -0.290 - 3TET C59 105 1.122 3.385 -0.422 - 3TET C60 106 1.257 3.383 -0.439 - 3TET C61 107 1.346 3.393 -0.330 - 3TET C62 108 1.295 3.422 -0.201 - 3TET C63 109 1.496 3.377 -0.342 - 3TET N3 110 1.542 3.459 -0.446 - 3TET C64 111 1.541 3.233 -0.364 - 3TET C65 112 1.280 3.179 0.108 - 3TET C66 113 1.332 3.051 0.093 - 3TET H39 114 1.130 2.939 -0.150 - 3TET H40 115 1.027 3.162 -0.115 - 3TET H41 116 1.052 3.648 -0.093 - 3TET H42 117 0.850 3.709 0.309 - 3TET H43 118 0.863 3.872 0.246 - 3TET H44 119 1.000 3.802 0.324 - 3TET H45 120 0.988 3.534 0.318 - 3TET H46 121 1.082 3.314 0.268 - 3TET H47 122 0.962 3.397 -0.278 - 3TET H48 123 1.059 3.368 -0.510 - 3TET H49 124 1.305 3.373 -0.536 - 3TET H50 125 1.355 3.434 -0.112 - 3TET H51 126 1.553 3.409 -0.254 - 3TET H52 127 1.503 3.433 -0.537 - 3TET H53 128 1.517 3.174 -0.275 - 3TET H54 129 1.650 3.229 -0.372 - 3TET H55 130 1.499 3.191 -0.457 - 3TET H56 131 1.327 3.245 0.181 - 3TET H57 132 1.409 3.021 0.163 - 4TET C67 133 1.602 3.583 -0.435 - 4TET O7 134 1.663 3.605 -0.331 - 4TET C68 135 1.605 3.676 -0.543 - 4TET C69 136 1.695 3.778 -0.542 - 4TET C70 137 1.717 3.864 -0.647 - 4TET C71 138 1.640 3.851 -0.763 - 4TET C72 139 1.674 3.934 -0.885 - 4TET C73 140 1.681 3.894 -1.020 - 4TET C74 141 1.725 3.984 -1.122 - 4TET C75 142 1.760 4.118 -1.093 - 4TET O8 143 1.797 4.206 -1.193 - 4TET C76 144 1.888 4.156 -1.295 - 4TET C77 145 1.758 4.154 -0.956 - 4TET C78 146 1.701 4.066 -0.858 - 4TET C79 147 1.655 3.756 -1.067 - 4TET C80 148 1.566 3.731 -1.176 - 4TET C81 149 1.541 3.599 -1.214 - 4TET C82 150 1.598 3.492 -1.138 - 4TET C83 151 1.693 3.515 -1.039 - 4TET C84 152 1.721 3.646 -1.010 - 4TET C85 153 1.743 3.399 -0.954 - 4TET N4 154 1.659 3.402 -0.834 - 4TET C86 155 1.897 3.416 -0.928 - 4TET C87 156 1.536 3.757 -0.761 - 4TET C88 157 1.525 3.662 -0.653 - 4TET H58 158 1.745 3.786 -0.447 - 4TET H59 159 1.791 3.942 -0.630 - 4TET H60 160 1.724 3.946 -1.224 - 4TET H61 161 1.943 4.066 -1.273 - 4TET H62 162 1.967 4.230 -1.306 - 4TET H63 163 1.829 4.140 -1.385 - 4TET H64 164 1.770 4.255 -0.919 - 4TET H65 165 1.685 4.109 -0.760 - 4TET H66 166 1.516 3.813 -1.226 - 4TET H67 167 1.480 3.576 -1.301 - 4TET H68 168 1.571 3.391 -1.167 - 4TET H69 169 1.787 3.674 -0.928 - 4TET H70 170 1.724 3.311 -1.016 - 4TET H71 171 1.705 3.443 -0.752 - 4TET H72 172 1.917 3.503 -0.866 - 4TET H73 173 1.955 3.430 -1.021 - 4TET H74 174 1.936 3.333 -0.869 - 4TET H75 175 1.475 3.739 -0.848 - 4TET H76 176 1.446 3.587 -0.659 - 5CAP C89 177 1.635 2.836 0.508 - 5CAP O9 178 1.543 2.728 0.503 - 5CAP H77 179 1.665 2.875 0.411 - 5CAP H78 180 1.725 2.814 0.567 - 5CAP H79 181 1.590 2.918 0.565 - 6CAP C90 182 1.579 3.024 -0.773 - 6CAP C91 183 1.470 3.099 -0.851 - 6CAP C92 184 1.338 3.109 -0.771 - 6CAP C93 185 1.439 3.019 -0.976 - 6CAP O10 186 1.528 3.223 -0.895 - 6CAP C94 187 1.557 3.314 -0.812 - 6CAP O11 188 1.498 3.339 -0.707 - 6CAP H80 189 1.565 2.916 -0.779 - 6CAP H81 190 1.577 3.060 -0.670 - 6CAP H82 191 1.679 3.050 -0.810 - 6CAP H83 192 1.283 3.016 -0.779 - 6CAP H84 193 1.278 3.188 -0.817 - 6CAP H85 194 1.355 3.138 -0.667 - 6CAP H86 195 1.417 2.916 -0.946 - 6CAP H87 196 1.356 3.068 -1.029 - 6CAP H88 197 1.526 3.018 -1.043 - 4.35800 4.35800 4.35800 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266000.0 - 197 - 1TET C1 1 0.768 2.594 0.828 - 1TET O1 2 0.672 2.561 0.753 - 1TET C2 3 0.904 2.628 0.772 - 1TET C3 4 0.918 2.670 0.638 - 1TET C4 5 1.051 2.707 0.596 - 1TET C5 6 1.153 2.712 0.686 - 1TET C6 7 1.285 2.748 0.634 - 1TET C7 8 1.343 2.699 0.517 - 1TET C8 9 1.479 2.736 0.484 - 1TET C9 10 1.549 2.833 0.554 - 1TET O2 11 1.669 2.878 0.524 - 1TET C10 12 1.734 2.832 0.401 - 1TET C11 13 1.484 2.888 0.666 - 1TET C12 14 1.358 2.844 0.707 - 1TET C13 15 1.277 2.604 0.425 - 1TET C14 16 1.215 2.489 0.474 - 1TET C15 17 1.171 2.384 0.385 - 1TET C16 18 1.192 2.397 0.251 - 1TET C17 19 1.241 2.510 0.192 - 1TET C18 20 1.288 2.610 0.282 - 1TET C19 21 1.245 2.523 0.044 - 1TET N1 22 1.353 2.614 -0.000 - 1TET C20 23 1.109 2.587 -0.002 - 1TET C21 24 1.140 2.678 0.820 - 1TET C22 25 1.016 2.627 0.864 - 1TET H1 26 0.834 2.669 0.569 - 1TET H2 27 1.054 2.728 0.490 - 1TET H3 28 1.528 2.700 0.395 - 1TET H4 29 1.838 2.866 0.401 - 1TET H5 30 1.685 2.860 0.307 - 1TET H6 31 1.734 2.724 0.414 - 1TET H7 32 1.538 2.962 0.724 - 1TET H8 33 1.326 2.889 0.800 - 1TET H9 34 1.206 2.473 0.581 - 1TET H10 35 1.132 2.291 0.426 - 1TET H11 36 1.158 2.319 0.183 - 1TET H12 37 1.333 2.697 0.235 - 1TET H13 38 1.259 2.425 -0.001 - 1TET H14 39 1.384 2.683 0.069 - 1TET H15 40 1.124 2.599 -0.110 - 1TET H16 41 1.083 2.683 0.043 - 1TET H17 42 1.027 2.515 0.012 - 1TET H18 43 1.228 2.684 0.884 - 1TET H19 44 1.000 2.593 0.965 - 2TET C23 45 1.417 2.612 -0.119 - 2TET O3 46 1.372 2.537 -0.209 - 2TET C24 47 1.549 2.673 -0.137 - 2TET C25 48 1.568 2.752 -0.253 - 2TET C26 49 1.682 2.824 -0.271 - 2TET C27 50 1.790 2.818 -0.188 - 2TET C28 51 1.923 2.884 -0.215 - 2TET C29 52 1.995 2.967 -0.124 - 2TET C30 53 2.119 3.020 -0.168 - 2TET C31 54 2.168 2.981 -0.298 - 2TET O4 55 2.290 3.038 -0.326 - 2TET C32 56 2.342 3.025 -0.457 - 2TET C33 57 2.099 2.896 -0.379 - 2TET C34 58 1.976 2.847 -0.335 - 2TET C35 59 1.947 3.008 0.000 - 2TET C36 60 2.035 3.001 0.112 - 2TET C37 61 1.985 3.042 0.236 - 2TET C38 62 1.852 3.086 0.250 - 2TET C39 63 1.766 3.092 0.142 - 2TET C40 64 1.814 3.051 0.018 - 2TET C41 65 1.627 3.128 0.168 - 2TET N2 66 1.536 3.093 0.053 - 2TET C42 67 1.622 3.280 0.188 - 2TET C43 68 1.777 2.741 -0.073 - 2TET C44 69 1.654 2.678 -0.041 - 2TET H20 70 1.485 2.767 -0.321 - 2TET H21 71 1.696 2.891 -0.356 - 2TET H22 72 2.171 3.100 -0.115 - 2TET H23 73 2.360 2.920 -0.482 - 2TET H24 74 2.437 3.077 -0.470 - 2TET H25 75 2.271 3.065 -0.530 - 2TET H26 76 2.130 2.865 -0.478 - 2TET H27 77 1.921 2.783 -0.403 - 2TET H28 78 2.141 2.979 0.105 - 2TET H29 79 2.047 3.042 0.325 - 2TET H30 80 1.803 3.112 0.343 - 2TET H31 81 1.751 3.050 -0.070 - 2TET H32 82 1.592 3.082 0.261 - 2TET H33 83 1.550 3.137 -0.038 - 2TET H34 84 1.522 3.292 0.231 - 2TET H35 85 1.638 3.329 0.092 - 2TET H36 86 1.694 3.317 0.262 - 2TET H37 87 1.856 2.734 0.000 - 2TET H38 88 1.639 2.615 0.045 - 3TET C45 89 1.448 2.990 0.054 - 3TET O5 90 1.432 2.914 0.150 - 3TET C46 91 1.374 2.966 -0.076 - 3TET C47 92 1.416 3.013 -0.200 - 3TET C48 93 1.338 3.006 -0.312 - 3TET C49 94 1.210 2.947 -0.312 - 3TET C50 95 1.124 2.955 -0.432 - 3TET C51 96 1.157 2.906 -0.559 - 3TET C52 97 1.066 2.908 -0.662 - 3TET C53 98 0.938 2.971 -0.647 - 3TET O6 99 0.848 2.979 -0.741 - 3TET C54 100 0.874 2.945 -0.879 - 3TET C55 101 0.901 3.015 -0.525 - 3TET C56 102 0.997 3.010 -0.424 - 3TET C57 103 1.285 2.847 -0.581 - 3TET C58 104 1.313 2.713 -0.539 - 3TET C59 105 1.439 2.655 -0.562 - 3TET C60 106 1.543 2.725 -0.631 - 3TET C61 107 1.512 2.859 -0.676 - 3TET C62 108 1.383 2.915 -0.650 - 3TET C63 109 1.614 2.942 -0.744 - 3TET N3 110 1.655 3.045 -0.654 - 3TET C64 111 1.570 3.008 -0.879 - 3TET C65 112 1.161 2.900 -0.192 - 3TET C66 113 1.245 2.904 -0.077 - 3TET H39 114 1.512 3.064 -0.210 - 3TET H40 115 1.373 3.061 -0.398 - 3TET H41 116 1.088 2.878 -0.764 - 3TET H42 117 0.952 3.011 -0.918 - 3TET H43 118 0.786 2.967 -0.942 - 3TET H44 119 0.897 2.838 -0.890 - 3TET H45 120 0.800 3.054 -0.514 - 3TET H46 121 0.970 3.039 -0.322 - 3TET H47 122 1.240 2.654 -0.484 - 3TET H48 123 1.470 2.561 -0.517 - 3TET H49 124 1.645 2.691 -0.642 - 3TET H50 125 1.371 3.018 -0.677 - 3TET H51 126 1.705 2.885 -0.765 - 3TET H52 127 1.585 3.110 -0.620 - 3TET H53 128 1.522 2.935 -0.946 - 3TET H54 129 1.654 3.051 -0.934 - 3TET H55 130 1.504 3.089 -0.845 - 3TET H56 131 1.065 2.850 -0.178 - 3TET H57 132 1.199 2.870 0.015 - 4TET C67 133 1.776 3.065 -0.597 - 4TET O7 134 1.869 3.006 -0.641 - 4TET C68 135 1.783 3.151 -0.476 - 4TET C69 136 1.906 3.197 -0.424 - 4TET C70 137 1.908 3.284 -0.316 - 4TET C71 138 1.790 3.329 -0.258 - 4TET C72 139 1.804 3.414 -0.133 - 4TET C73 140 1.722 3.524 -0.103 - 4TET C74 141 1.728 3.590 0.022 - 4TET C75 142 1.819 3.547 0.113 - 4TET O8 143 1.817 3.610 0.232 - 4TET C76 144 1.926 3.586 0.326 - 4TET C77 145 1.911 3.449 0.081 - 4TET C78 146 1.906 3.385 -0.042 - 4TET C79 147 1.614 3.571 -0.185 - 4TET C80 148 1.488 3.598 -0.125 - 4TET C81 149 1.385 3.648 -0.204 - 4TET C82 150 1.398 3.667 -0.344 - 4TET C83 151 1.525 3.621 -0.404 - 4TET C84 152 1.631 3.591 -0.324 - 4TET C85 153 1.526 3.622 -0.553 - 4TET N4 154 1.521 3.483 -0.601 - 4TET C86 155 1.653 3.696 -0.602 - 4TET C87 156 1.669 3.289 -0.305 - 4TET C88 157 1.666 3.196 -0.408 - 4TET H58 158 1.993 3.149 -0.468 - 4TET H59 159 2.003 3.305 -0.269 - 4TET H60 160 1.660 3.669 0.054 - 4TET H61 161 2.020 3.614 0.277 - 4TET H62 162 1.940 3.481 0.349 - 4TET H63 163 1.907 3.642 0.418 - 4TET H64 164 1.991 3.421 0.150 - 4TET H65 165 1.968 3.297 -0.059 - 4TET H66 166 1.473 3.584 -0.019 - 4TET H67 167 1.287 3.669 -0.162 - 4TET H68 168 1.314 3.703 -0.403 - 4TET H69 169 1.727 3.567 -0.367 - 4TET H70 170 1.452 3.686 -0.600 - 4TET H71 171 1.605 3.426 -0.607 - 4TET H72 172 1.749 3.654 -0.569 - 4TET H73 173 1.645 3.803 -0.581 - 4TET H74 174 1.650 3.681 -0.711 - 4TET H75 175 1.579 3.318 -0.254 - 4TET H76 176 1.563 3.169 -0.425 - 5CAP C89 177 0.652 2.598 1.023 - 5CAP O9 178 0.773 2.564 0.962 - 5CAP H77 179 0.594 2.676 0.973 - 5CAP H78 180 0.670 2.629 1.127 - 5CAP H79 181 0.587 2.513 1.039 - 6CAP C90 182 1.055 3.507 -0.651 - 6CAP C91 183 1.171 3.403 -0.679 - 6CAP C92 184 1.172 3.369 -0.828 - 6CAP C93 185 1.140 3.278 -0.605 - 6CAP O10 186 1.288 3.476 -0.629 - 6CAP C94 187 1.407 3.416 -0.628 - 6CAP O11 188 1.431 3.301 -0.662 - 6CAP H80 189 1.053 3.527 -0.544 - 6CAP H81 190 0.954 3.477 -0.680 - 6CAP H82 191 1.070 3.596 -0.713 - 6CAP H83 192 1.079 3.318 -0.857 - 6CAP H84 193 1.253 3.297 -0.844 - 6CAP H85 194 1.185 3.463 -0.882 - 6CAP H86 195 1.131 3.296 -0.497 - 6CAP H87 196 1.044 3.236 -0.636 - 6CAP H88 197 1.219 3.203 -0.611 - 4.36205 4.36205 4.36205 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272000.0 - 197 - 1TET C1 1 0.741 3.189 0.123 - 1TET O1 2 0.716 3.156 0.007 - 1TET C2 3 0.772 3.079 0.217 - 1TET C3 4 0.767 2.948 0.169 - 1TET C4 5 0.797 2.847 0.262 - 1TET C5 6 0.850 2.867 0.388 - 1TET C6 7 0.891 2.763 0.480 - 1TET C7 8 1.021 2.762 0.545 - 1TET C8 9 1.048 2.661 0.638 - 1TET C9 10 0.965 2.554 0.660 - 1TET O2 11 1.006 2.461 0.752 - 1TET C10 12 0.943 2.334 0.767 - 1TET C11 13 0.839 2.552 0.595 - 1TET C12 14 0.800 2.651 0.505 - 1TET C13 15 1.126 2.856 0.515 - 1TET C14 16 1.205 2.908 0.617 - 1TET C15 17 1.299 3.001 0.589 - 1TET C16 18 1.326 3.040 0.457 - 1TET C17 19 1.255 2.987 0.345 - 1TET C18 20 1.153 2.892 0.379 - 1TET C19 21 1.279 3.019 0.202 - 1TET N1 22 1.416 3.013 0.168 - 1TET C20 23 1.230 3.159 0.166 - 1TET C21 24 0.858 3.004 0.426 - 1TET C22 25 0.820 3.110 0.346 - 1TET H1 26 0.710 2.922 0.080 - 1TET H2 27 0.777 2.749 0.221 - 1TET H3 28 1.147 2.655 0.681 - 1TET H4 29 0.849 2.338 0.821 - 1TET H5 30 1.011 2.271 0.826 - 1TET H6 31 0.929 2.287 0.669 - 1TET H7 32 0.770 2.472 0.620 - 1TET H8 33 0.705 2.653 0.453 - 1TET H9 34 1.194 2.881 0.722 - 1TET H10 35 1.354 3.042 0.674 - 1TET H11 36 1.411 3.105 0.435 - 1TET H12 37 1.096 2.843 0.301 - 1TET H13 38 1.222 2.948 0.140 - 1TET H14 39 1.480 3.044 0.241 - 1TET H15 40 1.276 3.237 0.229 - 1TET H16 41 1.121 3.158 0.183 - 1TET H17 42 1.258 3.184 0.064 - 1TET H18 43 0.902 3.025 0.524 - 1TET H19 44 0.838 3.211 0.379 - 2TET C23 45 1.471 2.928 0.078 - 2TET O3 46 1.395 2.890 -0.012 - 2TET C24 47 1.614 2.883 0.075 - 2TET C25 48 1.643 2.755 0.029 - 2TET C26 49 1.771 2.708 0.027 - 2TET C27 50 1.882 2.784 0.071 - 2TET C28 51 2.022 2.728 0.069 - 2TET C29 52 2.143 2.800 0.029 - 2TET C30 53 2.271 2.741 0.039 - 2TET C31 54 2.290 2.610 0.082 - 2TET O4 55 2.415 2.565 0.089 - 2TET C32 56 2.437 2.462 0.189 - 2TET C33 57 2.170 2.539 0.113 - 2TET C34 58 2.040 2.594 0.105 - 2TET C35 59 2.136 2.932 -0.041 - 2TET C36 60 2.204 3.039 0.021 - 2TET C37 61 2.186 3.169 -0.037 - 2TET C38 62 2.124 3.186 -0.161 - 2TET C39 63 2.057 3.074 -0.223 - 2TET C40 64 2.065 2.946 -0.159 - 2TET C41 65 1.966 3.104 -0.337 - 2TET N2 66 1.841 3.032 -0.329 - 2TET C42 67 2.049 3.070 -0.464 - 2TET C43 68 1.858 2.911 0.121 - 2TET C44 69 1.718 2.959 0.120 - 2TET H20 70 1.556 2.703 -0.007 - 2TET H21 71 1.786 2.608 -0.013 - 2TET H22 72 2.355 2.801 0.004 - 2TET H23 73 2.394 2.366 0.160 - 2TET H24 74 2.411 2.493 0.290 - 2TET H25 75 2.547 2.456 0.196 - 2TET H26 76 2.181 2.433 0.128 - 2TET H27 77 1.963 2.527 0.141 - 2TET H28 78 2.264 3.020 0.109 - 2TET H29 79 2.233 3.260 0.001 - 2TET H30 80 2.120 3.284 -0.208 - 2TET H31 81 2.018 2.858 -0.201 - 2TET H32 82 1.951 3.212 -0.340 - 2TET H33 83 1.849 2.938 -0.289 - 2TET H34 84 2.067 2.962 -0.474 - 2TET H35 85 2.136 3.134 -0.479 - 2TET H36 86 1.982 3.093 -0.548 - 2TET H37 87 1.937 2.978 0.155 - 2TET H38 88 1.707 3.059 0.159 - 3TET C45 89 1.733 3.045 -0.412 - 3TET O5 90 1.728 3.138 -0.489 - 3TET C46 91 1.619 2.946 -0.416 - 3TET C47 92 1.612 2.834 -0.326 - 3TET C48 93 1.505 2.738 -0.331 - 3TET C49 94 1.411 2.742 -0.437 - 3TET C50 95 1.315 2.632 -0.444 - 3TET C51 96 1.179 2.652 -0.475 - 3TET C52 97 1.117 2.534 -0.508 - 3TET C53 98 1.168 2.403 -0.510 - 3TET O6 99 1.092 2.292 -0.547 - 3TET C54 100 0.991 2.314 -0.638 - 3TET C55 101 1.297 2.386 -0.474 - 3TET C56 102 1.371 2.503 -0.439 - 3TET C57 103 1.108 2.782 -0.479 - 3TET C58 104 1.007 2.808 -0.575 - 3TET C59 105 0.940 2.931 -0.571 - 3TET C60 106 0.950 3.020 -0.464 - 3TET C61 107 1.043 2.989 -0.363 - 3TET C62 108 1.126 2.875 -0.377 - 3TET C63 109 1.059 3.087 -0.246 - 3TET N3 110 1.200 3.122 -0.235 - 3TET C64 111 0.995 3.029 -0.118 - 3TET C65 112 1.418 2.846 -0.524 - 3TET C66 113 1.513 2.952 -0.508 - 3TET H39 114 1.681 2.832 -0.240 - 3TET H40 115 1.485 2.657 -0.262 - 3TET H41 116 1.014 2.549 -0.542 - 3TET H42 117 0.977 2.219 -0.688 - 3TET H43 118 1.009 2.390 -0.715 - 3TET H44 119 0.898 2.337 -0.588 - 3TET H45 120 1.351 2.291 -0.479 - 3TET H46 121 1.479 2.497 -0.428 - 3TET H47 122 0.999 2.745 -0.663 - 3TET H48 123 0.879 2.961 -0.656 - 3TET H49 124 0.885 3.105 -0.455 - 3TET H50 125 1.194 2.853 -0.294 - 3TET H51 126 1.000 3.176 -0.274 - 3TET H52 127 1.268 3.047 -0.222 - 3TET H53 128 1.057 2.947 -0.080 - 3TET H54 129 0.894 2.999 -0.146 - 3TET H55 130 0.993 3.112 -0.047 - 3TET H56 131 1.348 2.853 -0.605 - 3TET H57 132 1.499 3.032 -0.581 - 4TET C67 133 1.245 3.253 -0.217 - 4TET O7 134 1.172 3.354 -0.225 - 4TET C68 135 1.394 3.278 -0.192 - 4TET C69 136 1.489 3.181 -0.159 - 4TET C70 137 1.621 3.224 -0.130 - 4TET C71 138 1.663 3.354 -0.140 - 4TET C72 139 1.797 3.392 -0.092 - 4TET C73 140 1.871 3.490 -0.160 - 4TET C74 141 1.993 3.526 -0.102 - 4TET C75 142 2.044 3.483 0.019 - 4TET O8 143 2.165 3.521 0.072 - 4TET C76 144 2.278 3.556 -0.015 - 4TET C77 145 1.972 3.387 0.086 - 4TET C78 146 1.852 3.342 0.027 - 4TET C79 147 1.840 3.560 -0.283 - 4TET C80 148 1.841 3.700 -0.285 - 4TET C81 149 1.809 3.767 -0.405 - 4TET C82 150 1.769 3.693 -0.516 - 4TET C83 151 1.774 3.555 -0.513 - 4TET C84 152 1.801 3.489 -0.393 - 4TET C85 153 1.729 3.476 -0.636 - 4TET N4 154 1.617 3.387 -0.599 - 4TET C86 155 1.838 3.393 -0.687 - 4TET C87 156 1.572 3.450 -0.164 - 4TET C88 157 1.436 3.412 -0.182 - 4TET H58 158 1.468 3.074 -0.166 - 4TET H59 159 1.690 3.143 -0.110 - 4TET H60 160 2.046 3.597 -0.165 - 4TET H61 161 2.276 3.481 -0.093 - 4TET H62 162 2.370 3.551 0.045 - 4TET H63 163 2.261 3.660 -0.047 - 4TET H64 164 2.004 3.357 0.185 - 4TET H65 165 1.799 3.264 0.083 - 4TET H66 166 1.857 3.749 -0.189 - 4TET H67 167 1.799 3.876 -0.408 - 4TET H68 168 1.736 3.748 -0.603 - 4TET H69 169 1.797 3.381 -0.388 - 4TET H70 170 1.694 3.551 -0.707 - 4TET H71 171 1.636 3.304 -0.543 - 4TET H72 172 1.811 3.320 -0.764 - 4TET H73 173 1.884 3.339 -0.603 - 4TET H74 174 1.915 3.454 -0.732 - 4TET H75 175 1.600 3.554 -0.158 - 4TET H76 176 1.367 3.496 -0.189 - 5CAP C89 177 0.710 3.418 0.072 - 5CAP O9 178 0.726 3.313 0.169 - 5CAP H77 179 0.794 3.413 0.000 - 5CAP H78 180 0.714 3.516 0.120 - 5CAP H79 181 0.616 3.404 0.017 - 6CAP C90 182 1.262 3.331 -0.806 - 6CAP C91 183 1.270 3.291 -0.657 - 6CAP C92 184 1.235 3.145 -0.653 - 6CAP C93 185 1.163 3.368 -0.581 - 6CAP O10 186 1.401 3.307 -0.593 - 6CAP C94 187 1.480 3.410 -0.616 - 6CAP O11 188 1.441 3.516 -0.663 - 6CAP H80 189 1.274 3.438 -0.816 - 6CAP H81 190 1.161 3.299 -0.834 - 6CAP H82 191 1.340 3.284 -0.867 - 6CAP H83 192 1.262 3.111 -0.553 - 6CAP H84 193 1.300 3.094 -0.724 - 6CAP H85 194 1.128 3.124 -0.668 - 6CAP H86 195 1.064 3.356 -0.628 - 6CAP H87 196 1.151 3.334 -0.479 - 6CAP H88 197 1.185 3.475 -0.571 - 4.35896 4.35896 4.35896 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274000.0 - 197 - 1TET C1 1 1.056 2.073 0.180 - 1TET O1 2 0.978 2.112 0.088 - 1TET C2 3 1.052 2.137 0.311 - 1TET C3 4 1.016 2.269 0.327 - 1TET C4 5 0.995 2.327 0.458 - 1TET C5 6 1.036 2.248 0.568 - 1TET C6 7 1.020 2.315 0.706 - 1TET C7 8 1.121 2.325 0.804 - 1TET C8 9 1.092 2.369 0.938 - 1TET C9 10 0.964 2.420 0.963 - 1TET O2 11 0.927 2.479 1.082 - 1TET C10 12 1.016 2.482 1.198 - 1TET C11 13 0.862 2.413 0.861 - 1TET C12 14 0.894 2.357 0.739 - 1TET C13 15 1.265 2.292 0.771 - 1TET C14 16 1.350 2.222 0.854 - 1TET C15 17 1.479 2.181 0.819 - 1TET C16 18 1.532 2.218 0.693 - 1TET C17 19 1.448 2.299 0.606 - 1TET C18 20 1.320 2.329 0.644 - 1TET C19 21 1.516 2.338 0.470 - 1TET N1 22 1.535 2.484 0.467 - 1TET C20 23 1.437 2.296 0.347 - 1TET C21 24 1.097 2.126 0.551 - 1TET C22 25 1.094 2.063 0.427 - 1TET H1 26 0.988 2.325 0.240 - 1TET H2 27 0.956 2.427 0.470 - 1TET H3 28 1.176 2.370 1.007 - 1TET H4 29 1.068 2.386 1.209 - 1TET H5 30 0.960 2.519 1.284 - 1TET H6 31 1.102 2.549 1.183 - 1TET H7 32 0.762 2.450 0.880 - 1TET H8 33 0.816 2.354 0.663 - 1TET H9 34 1.326 2.209 0.959 - 1TET H10 35 1.546 2.121 0.878 - 1TET H11 36 1.633 2.185 0.680 - 1TET H12 37 1.265 2.396 0.579 - 1TET H13 38 1.609 2.281 0.467 - 1TET H14 39 1.470 2.545 0.417 - 1TET H15 40 1.351 2.364 0.346 - 1TET H16 41 1.399 2.195 0.361 - 1TET H17 42 1.497 2.307 0.257 - 1TET H18 43 1.143 2.065 0.628 - 1TET H19 44 1.131 1.961 0.426 - 2TET C23 45 1.644 2.550 0.525 - 2TET O3 46 1.730 2.490 0.576 - 2TET C24 47 1.643 2.694 0.509 - 2TET C25 48 1.770 2.761 0.494 - 2TET C26 49 1.781 2.901 0.482 - 2TET C27 50 1.667 2.979 0.484 - 2TET C28 51 1.667 3.127 0.454 - 2TET C29 52 1.716 3.184 0.329 - 2TET C30 53 1.730 3.324 0.326 - 2TET C31 54 1.683 3.407 0.432 - 2TET O4 55 1.680 3.547 0.430 - 2TET C32 56 1.697 3.603 0.304 - 2TET C33 57 1.624 3.350 0.546 - 2TET C34 58 1.621 3.210 0.557 - 2TET C35 59 1.765 3.102 0.218 - 2TET C36 60 1.886 3.128 0.148 - 2TET C37 61 1.918 3.059 0.032 - 2TET C38 62 1.839 2.954 -0.015 - 2TET C39 63 1.724 2.915 0.062 - 2TET C40 64 1.685 2.994 0.175 - 2TET C41 65 1.630 2.805 0.018 - 2TET N2 66 1.502 2.852 -0.012 - 2TET C42 67 1.628 2.694 0.124 - 2TET C43 68 1.538 2.918 0.500 - 2TET C44 69 1.525 2.776 0.509 - 2TET H20 70 1.863 2.708 0.488 - 2TET H21 71 1.878 2.943 0.457 - 2TET H22 72 1.776 3.356 0.233 - 2TET H23 73 1.665 3.708 0.303 - 2TET H24 74 1.636 3.546 0.232 - 2TET H25 75 1.801 3.602 0.268 - 2TET H26 76 1.582 3.418 0.620 - 2TET H27 77 1.590 3.159 0.647 - 2TET H28 78 1.959 3.194 0.194 - 2TET H29 79 2.014 3.073 -0.016 - 2TET H30 80 1.856 2.896 -0.105 - 2TET H31 81 1.593 2.976 0.229 - 2TET H32 82 1.669 2.761 -0.075 - 2TET H33 83 1.485 2.945 0.023 - 2TET H34 84 1.572 2.607 0.086 - 2TET H35 85 1.580 2.730 0.215 - 2TET H36 86 1.731 2.664 0.145 - 2TET H37 87 1.445 2.974 0.496 - 2TET H38 88 1.426 2.733 0.518 - 3TET C45 89 1.420 2.806 -0.109 - 3TET O5 90 1.451 2.703 -0.166 - 3TET C46 91 1.307 2.886 -0.151 - 3TET C47 92 1.247 2.862 -0.279 - 3TET C48 93 1.126 2.926 -0.317 - 3TET C49 94 1.069 3.020 -0.233 - 3TET C50 95 0.940 3.077 -0.269 - 3TET C51 96 0.920 3.162 -0.386 - 3TET C52 97 0.786 3.203 -0.419 - 3TET C53 98 0.682 3.166 -0.341 - 3TET O6 99 0.567 3.223 -0.389 - 3TET C54 100 0.447 3.183 -0.324 - 3TET C55 101 0.696 3.080 -0.232 - 3TET C56 102 0.821 3.034 -0.202 - 3TET C57 103 1.032 3.202 -0.479 - 3TET C58 104 1.021 3.189 -0.619 - 3TET C59 105 1.122 3.227 -0.702 - 3TET C60 106 1.245 3.281 -0.651 - 3TET C61 107 1.254 3.293 -0.508 - 3TET C62 108 1.155 3.251 -0.423 - 3TET C63 109 1.380 3.346 -0.449 - 3TET N3 110 1.460 3.440 -0.528 - 3TET C64 111 1.478 3.244 -0.410 - 3TET C65 112 1.126 3.046 -0.113 - 3TET C66 113 1.242 2.982 -0.069 - 3TET H39 114 1.291 2.787 -0.344 - 3TET H40 115 1.082 2.902 -0.414 - 3TET H41 116 0.773 3.270 -0.502 - 3TET H42 117 0.361 3.224 -0.380 - 3TET H43 118 0.439 3.229 -0.225 - 3TET H44 119 0.422 3.077 -0.321 - 3TET H45 120 0.618 3.059 -0.160 - 3TET H46 121 0.834 2.978 -0.110 - 3TET H47 122 0.928 3.156 -0.665 - 3TET H48 123 1.120 3.202 -0.808 - 3TET H49 124 1.327 3.305 -0.718 - 3TET H50 125 1.173 3.255 -0.316 - 3TET H51 126 1.352 3.405 -0.361 - 3TET H52 127 1.493 3.410 -0.620 - 3TET H53 128 1.487 3.170 -0.491 - 3TET H54 129 1.441 3.192 -0.322 - 3TET H55 130 1.578 3.280 -0.386 - 3TET H56 131 1.083 3.117 -0.043 - 3TET H57 132 1.274 3.006 0.033 - 4TET C67 133 1.513 3.559 -0.479 - 4TET O7 134 1.479 3.608 -0.372 - 4TET C68 135 1.609 3.634 -0.557 - 4TET C69 136 1.714 3.696 -0.491 - 4TET C70 137 1.802 3.767 -0.562 - 4TET C71 138 1.801 3.774 -0.699 - 4TET C72 139 1.912 3.855 -0.767 - 4TET C73 140 1.997 3.803 -0.870 - 4TET C74 141 2.097 3.882 -0.920 - 4TET C75 142 2.120 4.014 -0.882 - 4TET O8 143 2.219 4.077 -0.948 - 4TET C76 144 2.263 4.210 -0.905 - 4TET C77 145 2.037 4.056 -0.776 - 4TET C78 146 1.932 3.986 -0.721 - 4TET C79 147 1.986 3.661 -0.930 - 4TET C80 148 1.954 3.638 -1.063 - 4TET C81 149 1.958 3.513 -1.122 - 4TET C82 150 1.977 3.400 -1.037 - 4TET C83 151 1.988 3.412 -0.901 - 4TET C84 152 2.000 3.542 -0.849 - 4TET C85 153 1.997 3.291 -0.814 - 4TET N4 154 1.874 3.287 -0.732 - 4TET C86 155 2.122 3.289 -0.718 - 4TET C87 156 1.699 3.712 -0.774 - 4TET C88 157 1.601 3.641 -0.695 - 4TET H58 158 1.731 3.702 -0.384 - 4TET H59 159 1.881 3.822 -0.509 - 4TET H60 160 2.166 3.848 -0.996 - 4TET H61 161 2.180 4.279 -0.921 - 4TET H62 162 2.344 4.240 -0.972 - 4TET H63 163 2.304 4.216 -0.804 - 4TET H64 164 2.058 4.155 -0.739 - 4TET H65 165 1.871 4.037 -0.647 - 4TET H66 166 1.952 3.727 -1.124 - 4TET H67 167 1.948 3.497 -1.228 - 4TET H68 168 1.979 3.300 -1.079 - 4TET H69 169 2.026 3.570 -0.748 - 4TET H70 170 2.003 3.204 -0.879 - 4TET H71 171 1.882 3.343 -0.647 - 4TET H72 172 2.124 3.201 -0.655 - 4TET H73 173 2.111 3.384 -0.665 - 4TET H74 174 2.213 3.290 -0.779 - 4TET H75 175 1.700 3.711 -0.882 - 4TET H76 176 1.521 3.590 -0.748 - 5CAP C89 177 1.089 1.864 0.088 - 5CAP O9 178 1.140 1.974 0.161 - 5CAP H77 179 1.149 1.772 0.091 - 5CAP H78 180 1.065 1.885 -0.017 - 5CAP H79 181 0.993 1.834 0.131 - 6CAP C90 182 1.501 3.107 -0.906 - 6CAP C91 183 1.592 3.223 -0.960 - 6CAP C92 184 1.525 3.359 -0.961 - 6CAP C93 185 1.622 3.182 -1.106 - 6CAP O10 186 1.722 3.238 -0.910 - 6CAP C94 187 1.747 3.265 -0.778 - 6CAP O11 188 1.658 3.281 -0.693 - 6CAP H80 189 1.543 3.006 -0.905 - 6CAP H81 190 1.411 3.097 -0.966 - 6CAP H82 191 1.480 3.130 -0.801 - 6CAP H83 192 1.486 3.383 -0.862 - 6CAP H84 193 1.443 3.365 -1.032 - 6CAP H85 194 1.597 3.439 -0.982 - 6CAP H86 195 1.681 3.251 -1.167 - 6CAP H87 196 1.672 3.085 -1.111 - 6CAP H88 197 1.528 3.180 -1.161 - 4.36845 4.36845 4.36845 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276000.0 - 197 - 1TET C1 1 1.032 3.759 0.410 - 1TET O1 2 0.950 3.841 0.365 - 1TET C2 3 1.022 3.620 0.367 - 1TET C3 4 0.921 3.576 0.274 - 1TET C4 5 0.905 3.437 0.236 - 1TET C5 6 1.003 3.342 0.275 - 1TET C6 7 0.988 3.203 0.232 - 1TET C7 8 0.945 3.172 0.096 - 1TET C8 9 0.908 3.045 0.067 - 1TET C9 10 0.907 2.936 0.164 - 1TET O2 11 0.870 2.808 0.117 - 1TET C10 12 0.860 2.702 0.214 - 1TET C11 13 0.953 2.971 0.294 - 1TET C12 14 0.993 3.100 0.327 - 1TET C13 15 0.950 3.265 -0.015 - 1TET C14 16 0.843 3.286 -0.097 - 1TET C15 17 0.848 3.367 -0.204 - 1TET C16 18 0.962 3.446 -0.230 - 1TET C17 19 1.080 3.424 -0.154 - 1TET C18 20 1.073 3.333 -0.045 - 1TET C19 21 1.203 3.511 -0.186 - 1TET N1 22 1.328 3.435 -0.180 - 1TET C20 23 1.213 3.621 -0.080 - 1TET C21 24 1.104 3.378 0.364 - 1TET C22 25 1.111 3.515 0.409 - 1TET H1 26 0.846 3.646 0.240 - 1TET H2 27 0.821 3.409 0.174 - 1TET H3 28 0.882 3.011 -0.033 - 1TET H4 29 0.795 2.738 0.295 - 1TET H5 30 0.957 2.684 0.263 - 1TET H6 31 0.835 2.603 0.173 - 1TET H7 32 0.965 2.894 0.370 - 1TET H8 33 1.021 3.110 0.432 - 1TET H9 34 0.753 3.228 -0.086 - 1TET H10 35 0.756 3.377 -0.262 - 1TET H11 36 0.947 3.524 -0.306 - 1TET H12 37 1.156 3.301 0.017 - 1TET H13 38 1.190 3.554 -0.286 - 1TET H14 39 1.387 3.443 -0.097 - 1TET H15 40 1.109 3.647 -0.056 - 1TET H16 41 1.257 3.710 -0.125 - 1TET H17 42 1.258 3.582 0.012 - 1TET H18 43 1.165 3.300 0.407 - 1TET H19 44 1.186 3.542 0.483 - 2TET C23 45 1.390 3.380 -0.289 - 2TET O3 46 1.321 3.363 -0.387 - 2TET C24 47 1.526 3.331 -0.284 - 2TET C25 48 1.612 3.385 -0.185 - 2TET C26 49 1.743 3.342 -0.181 - 2TET C27 50 1.800 3.247 -0.266 - 2TET C28 51 1.937 3.208 -0.254 - 2TET C29 52 2.017 3.174 -0.361 - 2TET C30 53 2.145 3.122 -0.345 - 2TET C31 54 2.194 3.091 -0.213 - 2TET O4 55 2.310 3.025 -0.182 - 2TET C32 56 2.382 2.961 -0.297 - 2TET C33 57 2.114 3.129 -0.105 - 2TET C34 58 1.990 3.187 -0.128 - 2TET C35 59 1.983 3.198 -0.502 - 2TET C36 60 1.955 3.324 -0.561 - 2TET C37 61 1.916 3.340 -0.700 - 2TET C38 62 1.903 3.225 -0.776 - 2TET C39 63 1.923 3.100 -0.713 - 2TET C40 64 1.963 3.087 -0.581 - 2TET C41 65 1.895 2.972 -0.795 - 2TET N2 66 1.773 2.914 -0.745 - 2TET C42 67 2.015 2.867 -0.798 - 2TET C43 68 1.709 3.198 -0.364 - 2TET C44 69 1.578 3.238 -0.375 - 2TET H20 70 1.593 3.458 -0.106 - 2TET H21 71 1.804 3.380 -0.099 - 2TET H22 72 2.210 3.097 -0.429 - 2TET H23 73 2.320 2.897 -0.359 - 2TET H24 74 2.476 2.921 -0.258 - 2TET H25 75 2.412 3.040 -0.366 - 2TET H26 76 2.151 3.111 -0.004 - 2TET H27 77 1.925 3.211 -0.045 - 2TET H28 78 1.956 3.407 -0.491 - 2TET H29 79 1.891 3.436 -0.740 - 2TET H30 80 1.887 3.234 -0.883 - 2TET H31 81 1.980 2.985 -0.545 - 2TET H32 82 1.881 3.007 -0.898 - 2TET H33 83 1.745 2.935 -0.650 - 2TET H34 84 2.021 2.811 -0.705 - 2TET H35 85 2.116 2.911 -0.803 - 2TET H36 86 1.999 2.801 -0.883 - 2TET H37 87 1.744 3.126 -0.437 - 2TET H38 88 1.512 3.200 -0.454 - 3TET C45 89 1.675 2.855 -0.820 - 3TET O5 90 1.697 2.828 -0.935 - 3TET C46 91 1.550 2.802 -0.755 - 3TET C47 92 1.496 2.690 -0.814 - 3TET C48 93 1.385 2.631 -0.751 - 3TET C49 94 1.321 2.686 -0.639 - 3TET C50 95 1.206 2.625 -0.572 - 3TET C51 96 1.201 2.488 -0.543 - 3TET C52 97 1.079 2.430 -0.493 - 3TET C53 98 0.972 2.516 -0.463 - 3TET O6 99 0.871 2.453 -0.399 - 3TET C54 100 0.738 2.502 -0.424 - 3TET C55 101 0.985 2.653 -0.489 - 3TET C56 102 1.097 2.709 -0.547 - 3TET C57 103 1.319 2.406 -0.558 - 3TET C58 104 1.298 2.291 -0.637 - 3TET C59 105 1.403 2.202 -0.652 - 3TET C60 106 1.529 2.233 -0.597 - 3TET C61 107 1.553 2.354 -0.522 - 3TET C62 108 1.440 2.433 -0.502 - 3TET C63 109 1.694 2.407 -0.487 - 3TET N3 110 1.691 2.470 -0.358 - 3TET C64 111 1.747 2.497 -0.592 - 3TET C65 112 1.384 2.799 -0.583 - 3TET C66 113 1.501 2.852 -0.634 - 3TET H39 114 1.540 2.644 -0.903 - 3TET H40 115 1.346 2.540 -0.795 - 3TET H41 116 1.073 2.324 -0.471 - 3TET H42 117 0.693 2.549 -0.337 - 3TET H43 118 0.675 2.416 -0.448 - 3TET H44 119 0.722 2.561 -0.515 - 3TET H45 120 0.908 2.723 -0.458 - 3TET H46 121 1.099 2.816 -0.569 - 3TET H47 122 1.202 2.266 -0.682 - 3TET H48 123 1.377 2.111 -0.705 - 3TET H49 124 1.611 2.167 -0.622 - 3TET H50 125 1.456 2.532 -0.460 - 3TET H51 126 1.771 2.329 -0.491 - 3TET H52 127 1.604 2.507 -0.321 - 3TET H53 128 1.692 2.591 -0.591 - 3TET H54 129 1.745 2.449 -0.692 - 3TET H55 130 1.848 2.526 -0.564 - 3TET H56 131 1.346 2.833 -0.488 - 3TET H57 132 1.549 2.934 -0.580 - 4TET C67 133 1.781 2.430 -0.260 - 4TET O7 134 1.889 2.381 -0.285 - 4TET C68 135 1.761 2.478 -0.117 - 4TET C69 136 1.649 2.549 -0.083 - 4TET C70 137 1.634 2.598 0.047 - 4TET C71 138 1.732 2.582 0.140 - 4TET C72 139 1.716 2.637 0.280 - 4TET C73 140 1.697 2.777 0.305 - 4TET C74 141 1.698 2.820 0.444 - 4TET C75 142 1.718 2.734 0.547 - 4TET O8 143 1.734 2.766 0.678 - 4TET C76 144 1.759 2.903 0.710 - 4TET C77 145 1.743 2.594 0.521 - 4TET C78 146 1.743 2.552 0.388 - 4TET C79 147 1.663 2.877 0.198 - 4TET C80 148 1.739 2.891 0.091 - 4TET C81 149 1.709 2.981 -0.013 - 4TET C82 150 1.601 3.065 -0.003 - 4TET C83 151 1.520 3.056 0.116 - 4TET C84 152 1.561 2.969 0.219 - 4TET C85 153 1.393 3.141 0.122 - 4TET N4 154 1.403 3.243 0.226 - 4TET C86 155 1.270 3.051 0.127 - 4TET C87 156 1.849 2.508 0.110 - 4TET C88 157 1.858 2.451 -0.017 - 4TET H58 158 1.570 2.562 -0.157 - 4TET H59 159 1.542 2.649 0.077 - 4TET H60 160 1.676 2.923 0.469 - 4TET H61 161 1.803 2.915 0.809 - 4TET H62 162 1.670 2.967 0.703 - 4TET H63 163 1.827 2.947 0.636 - 4TET H64 164 1.764 2.528 0.605 - 4TET H65 165 1.782 2.453 0.364 - 4TET H66 166 1.826 2.827 0.086 - 4TET H67 167 1.780 2.981 -0.096 - 4TET H68 168 1.568 3.129 -0.086 - 4TET H69 169 1.503 2.962 0.310 - 4TET H70 170 1.386 3.201 0.030 - 4TET H71 171 1.370 3.226 0.322 - 4TET H72 172 1.183 3.106 0.090 - 4TET H73 173 1.250 3.027 0.232 - 4TET H74 174 1.292 2.963 0.067 - 4TET H75 175 1.917 2.479 0.190 - 4TET H76 176 1.941 2.388 -0.047 - 5CAP C89 177 1.139 3.934 0.525 - 5CAP O9 178 1.135 3.794 0.493 - 5CAP H77 179 1.044 3.972 0.566 - 5CAP H78 180 1.149 3.989 0.430 - 5CAP H79 181 1.221 3.953 0.593 - 6CAP C90 182 1.493 3.611 0.469 - 6CAP C91 183 1.488 3.577 0.320 - 6CAP C92 184 1.628 3.586 0.260 - 6CAP C93 185 1.387 3.672 0.254 - 6CAP O10 186 1.434 3.445 0.317 - 6CAP C94 187 1.425 3.376 0.209 - 6CAP O11 188 1.435 3.416 0.092 - 6CAP H80 189 1.523 3.713 0.493 - 6CAP H81 190 1.559 3.541 0.522 - 6CAP H82 191 1.391 3.597 0.507 - 6CAP H83 192 1.696 3.504 0.287 - 6CAP H84 193 1.678 3.679 0.287 - 6CAP H85 194 1.624 3.574 0.151 - 6CAP H86 195 1.284 3.635 0.248 - 6CAP H87 196 1.386 3.770 0.302 - 6CAP H88 197 1.417 3.696 0.152 - 4.37969 4.37969 4.37969 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278000.0 - 197 - 1TET C1 1 0.801 2.311 1.156 - 1TET O1 2 0.711 2.394 1.133 - 1TET C2 3 0.936 2.363 1.186 - 1TET C3 4 0.963 2.498 1.216 - 1TET C4 5 1.093 2.547 1.229 - 1TET C5 6 1.204 2.468 1.211 - 1TET C6 7 1.340 2.519 1.235 - 1TET C7 8 1.448 2.494 1.150 - 1TET C8 9 1.576 2.550 1.178 - 1TET C9 10 1.592 2.652 1.271 - 1TET O2 11 1.711 2.713 1.284 - 1TET C10 12 1.719 2.849 1.330 - 1TET C11 13 1.480 2.682 1.356 - 1TET C12 14 1.361 2.618 1.336 - 1TET C13 15 1.439 2.409 1.034 - 1TET C14 16 1.527 2.306 1.018 - 1TET C15 17 1.520 2.226 0.902 - 1TET C16 18 1.411 2.246 0.808 - 1TET C17 19 1.328 2.355 0.822 - 1TET C18 20 1.349 2.441 0.933 - 1TET C19 21 1.220 2.387 0.723 - 1TET N1 22 1.250 2.511 0.652 - 1TET C20 23 1.084 2.391 0.789 - 1TET C21 24 1.181 2.335 1.178 - 1TET C22 25 1.049 2.283 1.165 - 1TET H1 26 0.877 2.563 1.232 - 1TET H2 27 1.120 2.649 1.251 - 1TET H3 28 1.659 2.536 1.109 - 1TET H4 29 1.816 2.891 1.302 - 1TET H5 30 1.696 2.864 1.435 - 1TET H6 31 1.639 2.910 1.286 - 1TET H7 32 1.495 2.753 1.437 - 1TET H8 33 1.283 2.643 1.408 - 1TET H9 34 1.601 2.292 1.097 - 1TET H10 35 1.582 2.139 0.886 - 1TET H11 36 1.401 2.182 0.721 - 1TET H12 37 1.288 2.530 0.942 - 1TET H13 38 1.219 2.306 0.649 - 1TET H14 39 1.232 2.600 0.697 - 1TET H15 40 1.008 2.387 0.709 - 1TET H16 41 1.071 2.482 0.847 - 1TET H17 42 1.069 2.307 0.857 - 1TET H18 43 1.268 2.271 1.167 - 1TET H19 44 1.045 2.176 1.141 - 2TET C23 45 1.336 2.512 0.543 - 2TET O3 46 1.396 2.412 0.504 - 2TET C24 47 1.361 2.645 0.477 - 2TET C25 48 1.471 2.666 0.396 - 2TET C26 49 1.491 2.790 0.329 - 2TET C27 50 1.393 2.890 0.338 - 2TET C28 51 1.400 3.015 0.255 - 2TET C29 52 1.435 3.018 0.118 - 2TET C30 53 1.435 3.140 0.043 - 2TET C31 54 1.390 3.254 0.106 - 2TET O4 55 1.395 3.366 0.029 - 2TET C32 56 1.360 3.490 0.088 - 2TET C33 57 1.354 3.256 0.241 - 2TET C34 58 1.358 3.142 0.314 - 2TET C35 59 1.488 2.904 0.042 - 2TET C36 60 1.620 2.903 -0.002 - 2TET C37 61 1.676 2.796 -0.073 - 2TET C38 62 1.593 2.689 -0.098 - 2TET C39 63 1.456 2.695 -0.066 - 2TET C40 64 1.403 2.801 0.001 - 2TET C41 65 1.367 2.579 -0.115 - 2TET N2 66 1.344 2.604 -0.255 - 2TET C42 67 1.230 2.561 -0.051 - 2TET C43 68 1.291 2.870 0.430 - 2TET C44 69 1.266 2.750 0.495 - 2TET H20 70 1.547 2.588 0.385 - 2TET H21 71 1.585 2.801 0.274 - 2TET H22 72 1.464 3.146 -0.061 - 2TET H23 73 1.423 3.528 0.170 - 2TET H24 74 1.256 3.484 0.121 - 2TET H25 75 1.376 3.565 0.009 - 2TET H26 76 1.322 3.349 0.288 - 2TET H27 77 1.334 3.137 0.420 - 2TET H28 78 1.678 2.992 0.022 - 2TET H29 79 1.775 2.807 -0.113 - 2TET H30 80 1.632 2.603 -0.151 - 2TET H31 81 1.298 2.801 0.028 - 2TET H32 82 1.429 2.492 -0.098 - 2TET H33 83 1.355 2.702 -0.281 - 2TET H34 84 1.168 2.651 -0.053 - 2TET H35 85 1.227 2.528 0.054 - 2TET H36 86 1.172 2.485 -0.104 - 2TET H37 87 1.217 2.946 0.449 - 2TET H38 88 1.177 2.744 0.556 - 3TET C45 89 1.373 2.508 -0.345 - 3TET O5 90 1.406 2.398 -0.314 - 3TET C46 91 1.370 2.546 -0.486 - 3TET C47 92 1.438 2.467 -0.580 - 3TET C48 93 1.443 2.500 -0.717 - 3TET C49 94 1.371 2.612 -0.769 - 3TET C50 95 1.372 2.639 -0.912 - 3TET C51 96 1.411 2.761 -0.972 - 3TET C52 97 1.421 2.778 -1.107 - 3TET C53 98 1.384 2.673 -1.199 - 3TET O6 99 1.369 2.699 -1.335 - 3TET C54 100 1.389 2.831 -1.388 - 3TET C55 101 1.350 2.551 -1.137 - 3TET C56 102 1.342 2.536 -1.000 - 3TET C57 103 1.460 2.877 -0.891 - 3TET C58 104 1.556 2.865 -0.794 - 3TET C59 105 1.593 2.971 -0.719 - 3TET C60 106 1.545 3.098 -0.741 - 3TET C61 107 1.440 3.117 -0.831 - 3TET C62 108 1.397 3.002 -0.900 - 3TET C63 109 1.370 3.247 -0.853 - 3TET N3 110 1.466 3.354 -0.877 - 3TET C64 111 1.283 3.282 -0.734 - 3TET C65 112 1.306 2.692 -0.669 - 3TET C66 113 1.306 2.665 -0.532 - 3TET H39 114 1.489 2.375 -0.556 - 3TET H40 115 1.496 2.434 -0.784 - 3TET H41 116 1.459 2.873 -1.144 - 3TET H42 117 1.313 2.900 -1.351 - 3TET H43 118 1.377 2.836 -1.497 - 3TET H44 119 1.492 2.863 -1.377 - 3TET H45 120 1.326 2.464 -1.197 - 3TET H46 121 1.300 2.443 -0.962 - 3TET H47 122 1.593 2.764 -0.778 - 3TET H48 123 1.668 2.961 -0.641 - 3TET H49 124 1.587 3.179 -0.682 - 3TET H50 125 1.311 3.009 -0.967 - 3TET H51 126 1.300 3.239 -0.936 - 3TET H52 127 1.526 3.372 -0.797 - 3TET H53 128 1.219 3.370 -0.751 - 3TET H54 129 1.341 3.313 -0.647 - 3TET H55 130 1.213 3.202 -0.708 - 3TET H56 131 1.248 2.777 -0.704 - 3TET H57 132 1.246 2.737 -0.477 - 4TET C67 133 1.465 3.443 -0.982 - 4TET O7 134 1.383 3.439 -1.072 - 4TET C68 135 1.567 3.544 -0.999 - 4TET C69 136 1.538 3.668 -1.057 - 4TET C70 137 1.639 3.762 -1.089 - 4TET C71 138 1.774 3.739 -1.051 - 4TET C72 139 1.878 3.848 -1.067 - 4TET C73 140 1.989 3.868 -0.980 - 4TET C74 141 2.082 3.962 -1.012 - 4TET C75 142 2.074 4.039 -1.130 - 4TET O8 143 2.167 4.130 -1.170 - 4TET C76 144 2.247 4.186 -1.064 - 4TET C77 145 1.968 4.022 -1.216 - 4TET C78 146 1.872 3.923 -1.188 - 4TET C79 147 2.000 3.798 -0.854 - 4TET C80 148 2.125 3.736 -0.823 - 4TET C81 149 2.143 3.672 -0.697 - 4TET C82 150 2.043 3.668 -0.604 - 4TET C83 151 1.914 3.729 -0.628 - 4TET C84 152 1.900 3.797 -0.750 - 4TET C85 153 1.809 3.718 -0.524 - 4TET N4 154 1.711 3.637 -0.594 - 4TET C86 155 1.759 3.865 -0.494 - 4TET C87 156 1.808 3.609 -0.994 - 4TET C88 157 1.702 3.519 -0.971 - 4TET H58 158 1.436 3.701 -1.073 - 4TET H59 159 1.607 3.859 -1.124 - 4TET H60 160 2.160 3.981 -0.939 - 4TET H61 161 2.184 4.207 -0.977 - 4TET H62 162 2.289 4.283 -1.095 - 4TET H63 163 2.328 4.122 -1.029 - 4TET H64 164 1.943 4.079 -1.306 - 4TET H65 165 1.793 3.899 -1.258 - 4TET H66 166 2.212 3.738 -0.889 - 4TET H67 167 2.239 3.624 -0.678 - 4TET H68 168 2.053 3.610 -0.514 - 4TET H69 169 1.808 3.840 -0.788 - 4TET H70 170 1.837 3.661 -0.434 - 4TET H71 171 1.738 3.598 -0.684 - 4TET H72 172 1.678 3.860 -0.421 - 4TET H73 173 1.723 3.922 -0.581 - 4TET H74 174 1.841 3.926 -0.454 - 4TET H75 175 1.909 3.573 -0.987 - 4TET H76 176 1.726 3.425 -0.922 - 5CAP C89 177 0.657 2.112 1.153 - 5CAP O9 178 0.790 2.173 1.150 - 5CAP H77 179 0.610 2.121 1.055 - 5CAP H78 180 0.584 2.160 1.217 - 5CAP H79 181 0.671 2.007 1.180 - 6CAP C90 182 1.313 3.600 -0.472 - 6CAP C91 183 1.431 3.578 -0.374 - 6CAP C92 184 1.429 3.428 -0.324 - 6CAP C93 185 1.401 3.667 -0.250 - 6CAP O10 186 1.564 3.620 -0.424 - 6CAP C94 187 1.612 3.565 -0.538 - 6CAP O11 188 1.581 3.462 -0.599 - 6CAP H80 189 1.338 3.580 -0.576 - 6CAP H81 190 1.280 3.704 -0.477 - 6CAP H82 191 1.223 3.548 -0.438 - 6CAP H83 192 1.344 3.417 -0.257 - 6CAP H84 193 1.528 3.409 -0.282 - 6CAP H85 194 1.410 3.361 -0.409 - 6CAP H86 195 1.476 3.653 -0.172 - 6CAP H87 196 1.390 3.769 -0.288 - 6CAP H88 197 1.308 3.634 -0.204 - 4.36582 4.36582 4.36582 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294000.0 - 197 - 1TET C1 1 0.539 2.875 0.646 - 1TET O1 2 0.456 2.966 0.668 - 1TET C2 3 0.650 2.919 0.566 - 1TET C3 4 0.765 2.834 0.568 - 1TET C4 5 0.886 2.878 0.517 - 1TET C5 6 0.893 2.999 0.458 - 1TET C6 7 1.022 3.066 0.425 - 1TET C7 8 1.054 3.111 0.296 - 1TET C8 9 1.180 3.169 0.274 - 1TET C9 10 1.272 3.179 0.379 - 1TET O2 11 1.390 3.242 0.349 - 1TET C10 12 1.481 3.283 0.446 - 1TET C11 13 1.240 3.124 0.506 - 1TET C12 14 1.114 3.068 0.526 - 1TET C13 15 0.973 3.093 0.173 - 1TET C14 16 0.906 2.977 0.142 - 1TET C15 17 0.834 2.966 0.024 - 1TET C16 18 0.838 3.069 -0.077 - 1TET C17 19 0.908 3.184 -0.053 - 1TET C18 20 0.970 3.197 0.076 - 1TET C19 21 0.920 3.290 -0.160 - 1TET N1 22 1.051 3.294 -0.221 - 1TET C20 23 0.902 3.438 -0.103 - 1TET C21 24 0.779 3.077 0.429 - 1TET C22 25 0.660 3.036 0.483 - 1TET H1 26 0.769 2.742 0.625 - 1TET H2 27 0.972 2.813 0.521 - 1TET H3 28 1.222 3.207 0.182 - 1TET H4 29 1.431 3.332 0.530 - 1TET H5 30 1.542 3.365 0.407 - 1TET H6 31 1.552 3.204 0.474 - 1TET H7 32 1.320 3.128 0.580 - 1TET H8 33 1.108 3.016 0.620 - 1TET H9 34 0.923 2.897 0.213 - 1TET H10 35 0.779 2.874 0.004 - 1TET H11 36 0.797 3.045 -0.174 - 1TET H12 37 1.034 3.284 0.088 - 1TET H13 38 0.837 3.271 -0.228 - 1TET H14 39 1.111 3.355 -0.165 - 1TET H15 40 0.808 3.447 -0.048 - 1TET H16 41 0.897 3.505 -0.189 - 1TET H17 42 0.990 3.466 -0.047 - 1TET H18 43 0.777 3.168 0.368 - 1TET H19 44 0.568 3.092 0.466 - 2TET C23 45 1.088 3.255 -0.345 - 2TET O3 46 1.010 3.183 -0.402 - 2TET C24 47 1.220 3.292 -0.396 - 2TET C25 48 1.287 3.406 -0.354 - 2TET C26 49 1.418 3.437 -0.386 - 2TET C27 50 1.487 3.350 -0.473 - 2TET C28 51 1.633 3.380 -0.518 - 2TET C29 52 1.681 3.345 -0.649 - 2TET C30 53 1.819 3.363 -0.674 - 2TET C31 54 1.898 3.444 -0.586 - 2TET O4 55 2.035 3.469 -0.607 - 2TET C32 56 2.112 3.399 -0.701 - 2TET C33 57 1.845 3.489 -0.464 - 2TET C34 58 1.714 3.452 -0.431 - 2TET C35 59 1.609 3.272 -0.756 - 2TET C36 60 1.481 3.315 -0.802 - 2TET C37 61 1.417 3.253 -0.906 - 2TET C38 62 1.475 3.147 -0.973 - 2TET C39 63 1.597 3.089 -0.926 - 2TET C40 64 1.660 3.153 -0.815 - 2TET C41 65 1.642 2.953 -0.969 - 2TET N2 66 1.627 2.867 -0.856 - 2TET C42 67 1.778 2.953 -1.030 - 2TET C43 68 1.425 3.228 -0.508 - 2TET C44 69 1.293 3.202 -0.474 - 2TET H20 70 1.237 3.484 -0.298 - 2TET H21 71 1.457 3.528 -0.341 - 2TET H22 72 1.862 3.323 -0.765 - 2TET H23 73 2.217 3.424 -0.686 - 2TET H24 74 2.088 3.430 -0.803 - 2TET H25 75 2.103 3.290 -0.687 - 2TET H26 76 1.907 3.539 -0.392 - 2TET H27 77 1.678 3.480 -0.331 - 2TET H28 78 1.444 3.406 -0.756 - 2TET H29 79 1.317 3.274 -0.944 - 2TET H30 80 1.432 3.106 -1.065 - 2TET H31 81 1.745 3.107 -0.767 - 2TET H32 82 1.574 2.925 -1.051 - 2TET H33 83 1.602 2.918 -0.771 - 2TET H34 84 1.804 2.849 -1.052 - 2TET H35 85 1.853 2.989 -0.958 - 2TET H36 86 1.777 3.021 -1.114 - 2TET H37 87 1.485 3.158 -0.567 - 2TET H38 88 1.254 3.103 -0.500 - 3TET C45 89 1.629 2.729 -0.850 - 3TET O5 90 1.635 2.662 -0.953 - 3TET C46 91 1.604 2.659 -0.719 - 3TET C47 92 1.616 2.518 -0.708 - 3TET C48 93 1.581 2.455 -0.593 - 3TET C49 94 1.520 2.524 -0.483 - 3TET C50 95 1.475 2.466 -0.359 - 3TET C51 96 1.551 2.369 -0.290 - 3TET C52 97 1.501 2.302 -0.183 - 3TET C53 98 1.378 2.342 -0.130 - 3TET O6 99 1.330 2.300 -0.008 - 3TET C54 100 1.426 2.268 0.093 - 3TET C55 101 1.298 2.427 -0.196 - 3TET C56 102 1.345 2.490 -0.315 - 3TET C57 103 1.681 2.329 -0.334 - 3TET C58 104 1.702 2.197 -0.358 - 3TET C59 105 1.836 2.151 -0.380 - 3TET C60 106 1.942 2.246 -0.392 - 3TET C61 107 1.914 2.381 -0.386 - 3TET C62 108 1.786 2.420 -0.360 - 3TET C63 109 2.027 2.489 -0.392 - 3TET N3 110 2.004 2.573 -0.279 - 3TET C64 111 2.016 2.564 -0.527 - 3TET C65 112 1.519 2.660 -0.486 - 3TET C66 113 1.558 2.733 -0.604 - 3TET H39 114 1.636 2.454 -0.795 - 3TET H40 115 1.578 2.346 -0.599 - 3TET H41 116 1.559 2.229 -0.128 - 3TET H42 117 1.471 2.169 0.083 - 3TET H43 118 1.382 2.263 0.193 - 3TET H44 119 1.506 2.341 0.087 - 3TET H45 120 1.198 2.448 -0.161 - 3TET H46 121 1.278 2.557 -0.365 - 3TET H47 122 1.623 2.122 -0.349 - 3TET H48 123 1.861 2.045 -0.382 - 3TET H49 124 2.044 2.220 -0.419 - 3TET H50 125 1.771 2.526 -0.347 - 3TET H51 126 2.125 2.439 -0.380 - 3TET H52 127 1.917 2.559 -0.228 - 3TET H53 128 2.027 2.506 -0.620 - 3TET H54 129 2.094 2.638 -0.542 - 3TET H55 130 1.917 2.610 -0.531 - 3TET H56 131 1.482 2.716 -0.400 - 3TET H57 132 1.546 2.840 -0.594 - 4TET C67 133 2.088 2.671 -0.239 - 4TET O7 134 2.193 2.675 -0.299 - 4TET C68 135 2.057 2.763 -0.126 - 4TET C69 136 1.932 2.782 -0.076 - 4TET C70 137 1.907 2.869 0.034 - 4TET C71 138 2.013 2.945 0.086 - 4TET C72 139 1.993 3.038 0.197 - 4TET C73 140 1.893 3.141 0.198 - 4TET C74 141 1.868 3.211 0.314 - 4TET C75 142 1.935 3.182 0.436 - 4TET O8 143 1.901 3.264 0.540 - 4TET C76 144 1.980 3.258 0.657 - 4TET C77 145 2.026 3.079 0.438 - 4TET C78 146 2.058 3.012 0.318 - 4TET C79 147 1.814 3.185 0.068 - 4TET C80 148 1.884 3.202 -0.053 - 4TET C81 149 1.817 3.236 -0.170 - 4TET C82 150 1.675 3.261 -0.161 - 4TET C83 151 1.610 3.241 -0.043 - 4TET C84 152 1.676 3.205 0.072 - 4TET C85 153 1.457 3.259 -0.046 - 4TET N4 154 1.421 3.347 0.071 - 4TET C86 155 1.386 3.124 -0.051 - 4TET C87 156 2.142 2.933 0.036 - 4TET C88 157 2.165 2.840 -0.065 - 4TET H58 158 1.847 2.740 -0.130 - 4TET H59 159 1.807 2.886 0.070 - 4TET H60 160 1.796 3.292 0.322 - 4TET H61 161 1.972 3.155 0.692 - 4TET H62 162 1.949 3.330 0.735 - 4TET H63 163 2.085 3.265 0.626 - 4TET H64 164 2.074 3.052 0.531 - 4TET H65 165 2.129 2.931 0.317 - 4TET H66 166 1.985 3.165 -0.065 - 4TET H67 167 1.864 3.243 -0.267 - 4TET H68 168 1.616 3.270 -0.252 - 4TET H69 169 1.616 3.193 0.162 - 4TET H70 170 1.430 3.318 -0.135 - 4TET H71 171 1.497 3.363 0.136 - 4TET H72 172 1.279 3.134 -0.037 - 4TET H73 173 1.417 3.054 0.029 - 4TET H74 174 1.413 3.069 -0.142 - 4TET H75 175 2.232 2.975 0.081 - 4TET H76 176 2.267 2.829 -0.101 - 5CAP C89 177 0.398 2.705 0.742 - 5CAP O9 178 0.520 2.736 0.677 - 5CAP H77 179 0.383 2.597 0.740 - 5CAP H78 180 0.312 2.755 0.700 - 5CAP H79 181 0.413 2.737 0.845 - 6CAP C90 182 1.230 3.724 0.056 - 6CAP C91 183 1.247 3.647 0.186 - 6CAP C92 184 1.115 3.590 0.236 - 6CAP C93 185 1.325 3.726 0.289 - 6CAP O10 186 1.333 3.533 0.169 - 6CAP C94 187 1.326 3.445 0.063 - 6CAP O11 188 1.240 3.441 -0.023 - 6CAP H80 189 1.182 3.818 0.086 - 6CAP H81 190 1.168 3.676 -0.019 - 6CAP H82 191 1.325 3.752 0.010 - 6CAP H83 192 1.134 3.531 0.327 - 6CAP H84 193 1.076 3.521 0.160 - 6CAP H85 194 1.042 3.666 0.264 - 6CAP H86 195 1.352 3.665 0.376 - 6CAP H87 196 1.419 3.767 0.252 - 6CAP H88 197 1.270 3.813 0.325 - 4.34673 4.34673 4.34673 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298000.0 - 197 - 1TET C1 1 1.781 2.125 0.717 - 1TET O1 2 1.807 2.096 0.835 - 1TET C2 3 1.697 2.247 0.695 - 1TET C3 4 1.650 2.272 0.568 - 1TET C4 5 1.567 2.386 0.549 - 1TET C5 6 1.541 2.478 0.650 - 1TET C6 7 1.465 2.603 0.620 - 1TET C7 8 1.470 2.688 0.503 - 1TET C8 9 1.388 2.798 0.495 - 1TET C9 10 1.288 2.821 0.587 - 1TET O2 11 1.205 2.932 0.562 - 1TET C10 12 1.135 2.999 0.670 - 1TET C11 13 1.290 2.751 0.705 - 1TET C12 14 1.369 2.638 0.715 - 1TET C13 15 1.574 2.671 0.398 - 1TET C14 16 1.708 2.688 0.424 - 1TET C15 17 1.801 2.672 0.319 - 1TET C16 18 1.755 2.645 0.189 - 1TET C17 19 1.622 2.631 0.157 - 1TET C18 20 1.536 2.647 0.268 - 1TET C19 21 1.570 2.611 0.017 - 1TET N1 22 1.513 2.732 -0.029 - 1TET C20 23 1.460 2.500 0.023 - 1TET C21 24 1.581 2.446 0.780 - 1TET C22 25 1.664 2.334 0.800 - 1TET H1 26 1.655 2.198 0.490 - 1TET H2 27 1.521 2.405 0.452 - 1TET H3 28 1.395 2.867 0.412 - 1TET H4 29 1.205 3.052 0.735 - 1TET H5 30 1.074 2.931 0.730 - 1TET H6 31 1.068 3.078 0.634 - 1TET H7 32 1.232 2.769 0.796 - 1TET H8 33 1.355 2.585 0.810 - 1TET H9 34 1.737 2.701 0.527 - 1TET H10 35 1.907 2.684 0.338 - 1TET H11 36 1.826 2.644 0.106 - 1TET H12 37 1.428 2.651 0.253 - 1TET H13 38 1.651 2.574 -0.046 - 1TET H14 39 1.474 2.792 0.042 - 1TET H15 40 1.433 2.477 -0.081 - 1TET H16 41 1.362 2.544 0.046 - 1TET H17 42 1.494 2.410 0.075 - 1TET H18 43 1.559 2.510 0.865 - 1TET H19 44 1.710 2.311 0.896 - 2TET C23 45 1.508 2.779 -0.157 - 2TET O3 46 1.546 2.718 -0.256 - 2TET C24 47 1.472 2.920 -0.170 - 2TET C25 48 1.397 2.963 -0.280 - 2TET C26 49 1.357 3.099 -0.294 - 2TET C27 50 1.393 3.196 -0.195 - 2TET C28 51 1.352 3.335 -0.207 - 2TET C29 52 1.323 3.416 -0.092 - 2TET C30 53 1.278 3.546 -0.106 - 2TET C31 54 1.285 3.608 -0.229 - 2TET O4 55 1.241 3.740 -0.252 - 2TET C32 56 1.113 3.779 -0.203 - 2TET C33 57 1.316 3.538 -0.343 - 2TET C34 58 1.344 3.405 -0.328 - 2TET C35 59 1.323 3.365 0.054 - 2TET C36 60 1.372 3.436 0.165 - 2TET C37 61 1.363 3.381 0.292 - 2TET C38 62 1.300 3.257 0.313 - 2TET C39 63 1.245 3.190 0.212 - 2TET C40 64 1.262 3.239 0.078 - 2TET C41 65 1.154 3.073 0.246 - 2TET N2 66 1.111 3.011 0.119 - 2TET C42 67 1.026 3.130 0.304 - 2TET C43 68 1.479 3.155 -0.093 - 2TET C44 69 1.513 3.017 -0.076 - 2TET H20 70 1.357 2.886 -0.347 - 2TET H21 71 1.302 3.127 -0.384 - 2TET H22 72 1.260 3.608 -0.019 - 2TET H23 73 1.120 3.787 -0.094 - 2TET H24 74 1.044 3.698 -0.227 - 2TET H25 75 1.081 3.873 -0.250 - 2TET H26 76 1.310 3.584 -0.442 - 2TET H27 77 1.365 3.353 -0.421 - 2TET H28 78 1.411 3.537 0.155 - 2TET H29 79 1.395 3.443 0.375 - 2TET H30 80 1.287 3.239 0.419 - 2TET H31 81 1.211 3.188 -0.003 - 2TET H32 82 1.206 3.007 0.316 - 2TET H33 83 1.050 3.064 0.058 - 2TET H34 84 1.005 3.220 0.245 - 2TET H35 85 1.051 3.159 0.406 - 2TET H36 86 0.943 3.060 0.313 - 2TET H37 87 1.526 3.223 -0.022 - 2TET H38 88 1.567 2.996 0.015 - 3TET C45 89 1.163 2.893 0.066 - 3TET O5 90 1.256 2.840 0.130 - 3TET C46 91 1.133 2.845 -0.072 - 3TET C47 92 1.086 2.932 -0.172 - 3TET C48 93 1.062 2.886 -0.298 - 3TET C49 94 1.086 2.747 -0.340 - 3TET C50 95 1.040 2.694 -0.465 - 3TET C51 96 1.092 2.728 -0.590 - 3TET C52 97 1.047 2.660 -0.706 - 3TET C53 98 0.950 2.564 -0.704 - 3TET O6 99 0.900 2.484 -0.808 - 3TET C54 100 0.944 2.497 -0.940 - 3TET C55 101 0.891 2.531 -0.579 - 3TET C56 102 0.932 2.605 -0.459 - 3TET C57 103 1.181 2.840 -0.609 - 3TET C58 104 1.115 2.965 -0.614 - 3TET C59 105 1.195 3.078 -0.645 - 3TET C60 106 1.332 3.060 -0.679 - 3TET C61 107 1.395 2.937 -0.670 - 3TET C62 108 1.314 2.826 -0.639 - 3TET C63 109 1.545 2.926 -0.699 - 3TET N3 110 1.612 3.008 -0.603 - 3TET C64 111 1.579 2.970 -0.844 - 3TET C65 112 1.133 2.659 -0.242 - 3TET C66 113 1.149 2.710 -0.106 - 3TET H39 114 1.062 3.036 -0.150 - 3TET H40 115 1.026 2.951 -0.376 - 3TET H41 116 1.099 2.682 -0.798 - 3TET H42 117 0.863 2.466 -1.007 - 3TET H43 118 1.029 2.430 -0.959 - 3TET H44 119 0.967 2.603 -0.957 - 3TET H45 120 0.819 2.449 -0.571 - 3TET H46 121 0.891 2.575 -0.364 - 3TET H47 122 1.010 2.970 -0.595 - 3TET H48 123 1.149 3.176 -0.652 - 3TET H49 124 1.391 3.146 -0.709 - 3TET H50 125 1.352 2.725 -0.634 - 3TET H51 126 1.576 2.822 -0.686 - 3TET H52 127 1.557 3.082 -0.561 - 3TET H53 128 1.582 3.079 -0.848 - 3TET H54 129 1.512 2.927 -0.919 - 3TET H55 130 1.679 2.937 -0.879 - 3TET H56 131 1.166 2.560 -0.272 - 3TET H57 132 1.191 2.640 -0.036 - 4TET C67 133 1.748 2.995 -0.573 - 4TET O7 134 1.823 2.914 -0.630 - 4TET C68 135 1.812 3.072 -0.465 - 4TET C69 136 1.957 3.077 -0.452 - 4TET C70 137 2.005 3.137 -0.335 - 4TET C71 138 1.926 3.186 -0.237 - 4TET C72 139 1.990 3.252 -0.123 - 4TET C73 140 1.948 3.376 -0.068 - 4TET C74 141 2.012 3.427 0.043 - 4TET C75 142 2.122 3.354 0.102 - 4TET O8 143 2.186 3.395 0.215 - 4TET C76 144 2.108 3.465 0.310 - 4TET C77 145 2.158 3.230 0.052 - 4TET C78 146 2.087 3.183 -0.057 - 4TET C79 147 1.832 3.465 -0.125 - 4TET C80 148 1.750 3.530 -0.035 - 4TET C81 149 1.637 3.602 -0.073 - 4TET C82 150 1.621 3.619 -0.214 - 4TET C83 151 1.702 3.556 -0.303 - 4TET C84 152 1.811 3.478 -0.256 - 4TET C85 153 1.683 3.581 -0.450 - 4TET N4 154 1.659 3.452 -0.508 - 4TET C86 155 1.803 3.645 -0.531 - 4TET C87 156 1.790 3.179 -0.252 - 4TET C88 157 1.732 3.122 -0.365 - 4TET H58 158 2.029 3.036 -0.522 - 4TET H59 159 2.112 3.146 -0.321 - 4TET H60 160 1.993 3.526 0.086 - 4TET H61 161 2.067 3.559 0.272 - 4TET H62 162 2.164 3.482 0.402 - 4TET H63 163 2.023 3.402 0.334 - 4TET H64 164 2.236 3.166 0.091 - 4TET H65 165 2.114 3.082 -0.090 - 4TET H66 166 1.763 3.524 0.073 - 4TET H67 167 1.560 3.640 -0.007 - 4TET H68 168 1.542 3.682 -0.252 - 4TET H69 169 1.872 3.428 -0.331 - 4TET H70 170 1.597 3.643 -0.477 - 4TET H71 171 1.701 3.371 -0.461 - 4TET H72 172 1.896 3.586 -0.529 - 4TET H73 173 1.816 3.741 -0.480 - 4TET H74 174 1.777 3.653 -0.636 - 4TET H75 175 1.726 3.208 -0.170 - 4TET H76 176 1.625 3.124 -0.375 - 5CAP C89 177 1.909 1.938 0.639 - 5CAP O9 178 1.830 2.054 0.610 - 5CAP H77 179 1.941 1.880 0.551 - 5CAP H78 180 1.852 1.866 0.699 - 5CAP H79 181 1.993 1.970 0.702 - 6CAP C90 182 1.416 3.625 -0.874 - 6CAP C91 183 1.436 3.494 -0.801 - 6CAP C92 184 1.495 3.394 -0.906 - 6CAP C93 185 1.302 3.451 -0.740 - 6CAP O10 186 1.535 3.525 -0.693 - 6CAP C94 187 1.585 3.424 -0.616 - 6CAP O11 188 1.555 3.302 -0.620 - 6CAP H80 189 1.511 3.660 -0.917 - 6CAP H81 190 1.379 3.699 -0.805 - 6CAP H82 191 1.342 3.612 -0.954 - 6CAP H83 192 1.439 3.410 -0.998 - 6CAP H84 193 1.490 3.289 -0.874 - 6CAP H85 194 1.600 3.418 -0.926 - 6CAP H86 195 1.253 3.535 -0.690 - 6CAP H87 196 1.240 3.405 -0.818 - 6CAP H88 197 1.321 3.377 -0.662 - 4.34576 4.34576 4.34576 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18000.0 - 197 - 1TET C1 1 1.568 2.520 0.219 - 1TET O1 2 1.641 2.551 0.122 - 1TET C2 3 1.458 2.615 0.249 - 1TET C3 4 1.381 2.599 0.361 - 1TET C4 5 1.278 2.688 0.397 - 1TET C5 6 1.246 2.785 0.301 - 1TET C6 7 1.119 2.857 0.316 - 1TET C7 8 1.115 2.997 0.322 - 1TET C8 9 0.992 3.061 0.326 - 1TET C9 10 0.868 2.996 0.345 - 1TET O2 11 0.754 3.070 0.368 - 1TET C10 12 0.633 3.009 0.340 - 1TET C11 13 0.881 2.859 0.358 - 1TET C12 14 1.002 2.789 0.338 - 1TET C13 15 1.229 3.084 0.313 - 1TET C14 16 1.244 3.175 0.208 - 1TET C15 17 1.365 3.246 0.195 - 1TET C16 18 1.455 3.249 0.300 - 1TET C17 19 1.434 3.174 0.418 - 1TET C18 20 1.322 3.083 0.420 - 1TET C19 21 1.536 3.178 0.531 - 1TET N1 22 1.634 3.071 0.501 - 1TET C20 23 1.471 3.163 0.668 - 1TET C21 24 1.320 2.804 0.186 - 1TET C22 25 1.431 2.720 0.158 - 1TET H1 26 1.401 2.522 0.434 - 1TET H2 27 1.218 2.669 0.484 - 1TET H3 28 1.000 3.170 0.318 - 1TET H4 29 0.618 2.937 0.422 - 1TET H5 30 0.635 2.951 0.247 - 1TET H6 31 0.553 3.082 0.328 - 1TET H7 32 0.794 2.796 0.373 - 1TET H8 33 1.016 2.681 0.340 - 1TET H9 34 1.169 3.185 0.130 - 1TET H10 35 1.378 3.313 0.111 - 1TET H11 36 1.545 3.310 0.297 - 1TET H12 37 1.302 3.026 0.510 - 1TET H13 38 1.581 3.278 0.540 - 1TET H14 39 1.622 3.014 0.417 - 1TET H15 40 1.535 3.196 0.751 - 1TET H16 41 1.439 3.061 0.691 - 1TET H17 42 1.380 3.223 0.671 - 1TET H18 43 1.297 2.880 0.112 - 1TET H19 44 1.489 2.730 0.067 - 2TET C23 45 1.749 3.046 0.571 - 2TET O3 46 1.784 3.122 0.661 - 2TET C24 47 1.822 2.919 0.553 - 2TET C25 48 1.788 2.821 0.453 - 2TET C26 49 1.865 2.708 0.435 - 2TET C27 50 1.981 2.692 0.507 - 2TET C28 51 2.060 2.569 0.483 - 2TET C29 52 2.107 2.526 0.355 - 2TET C30 53 2.183 2.406 0.339 - 2TET C31 54 2.227 2.332 0.455 - 2TET O4 55 2.304 2.227 0.423 - 2TET C32 56 2.325 2.114 0.512 - 2TET C33 57 2.191 2.387 0.585 - 2TET C34 58 2.101 2.495 0.594 - 2TET C35 59 2.066 2.585 0.231 - 2TET C36 60 2.072 2.720 0.211 - 2TET C37 61 2.031 2.782 0.094 - 2TET C38 62 1.980 2.701 -0.010 - 2TET C39 63 1.980 2.563 0.002 - 2TET C40 64 2.012 2.505 0.127 - 2TET C41 65 1.943 2.482 -0.122 - 2TET N2 66 1.807 2.513 -0.164 - 2TET C42 67 1.955 2.331 -0.104 - 2TET C43 68 2.017 2.782 0.610 - 2TET C44 69 1.944 2.895 0.631 - 2TET H20 70 1.703 2.839 0.387 - 2TET H21 71 1.840 2.640 0.354 - 2TET H22 72 2.224 2.370 0.244 - 2TET H23 73 2.404 2.142 0.583 - 2TET H24 74 2.364 2.030 0.456 - 2TET H25 75 2.240 2.088 0.576 - 2TET H26 76 2.224 2.332 0.672 - 2TET H27 77 2.076 2.523 0.696 - 2TET H28 78 2.110 2.792 0.283 - 2TET H29 79 2.037 2.891 0.080 - 2TET H30 80 1.949 2.747 -0.103 - 2TET H31 81 2.011 2.397 0.136 - 2TET H32 82 2.011 2.510 -0.202 - 2TET H33 83 1.732 2.515 -0.094 - 2TET H34 84 1.879 2.298 -0.033 - 2TET H35 85 2.055 2.295 -0.079 - 2TET H36 86 1.920 2.287 -0.199 - 2TET H37 87 2.109 2.759 0.663 - 2TET H38 88 1.975 2.969 0.704 - 3TET C45 89 1.762 2.541 -0.292 - 3TET O5 90 1.855 2.550 -0.374 - 3TET C46 91 1.621 2.577 -0.321 - 3TET C47 92 1.516 2.584 -0.227 - 3TET C48 93 1.384 2.615 -0.275 - 3TET C49 94 1.358 2.615 -0.411 - 3TET C50 95 1.215 2.641 -0.457 - 3TET C51 96 1.186 2.734 -0.562 - 3TET C52 97 1.056 2.736 -0.603 - 3TET C53 98 0.952 2.667 -0.541 - 3TET O6 99 0.824 2.677 -0.591 - 3TET C54 100 0.719 2.588 -0.544 - 3TET C55 101 0.987 2.585 -0.434 - 3TET C56 102 1.114 2.566 -0.399 - 3TET C57 103 1.275 2.834 -0.617 - 3TET C58 104 1.276 2.855 -0.760 - 3TET C59 105 1.363 2.952 -0.809 - 3TET C60 106 1.451 3.018 -0.727 - 3TET C61 107 1.458 2.992 -0.586 - 3TET C62 108 1.364 2.902 -0.533 - 3TET C63 109 1.563 3.065 -0.503 - 3TET N3 110 1.560 3.206 -0.516 - 3TET C64 111 1.710 3.010 -0.533 - 3TET C65 112 1.462 2.596 -0.497 - 3TET C66 113 1.589 2.576 -0.453 - 3TET H39 114 1.543 2.580 -0.123 - 3TET H40 115 1.308 2.629 -0.197 - 3TET H41 116 1.020 2.799 -0.685 - 3TET H42 117 0.705 2.595 -0.436 - 3TET H43 118 0.738 2.483 -0.569 - 3TET H44 119 0.628 2.629 -0.586 - 3TET H45 120 0.913 2.526 -0.380 - 3TET H46 121 1.135 2.497 -0.319 - 3TET H47 122 1.201 2.816 -0.827 - 3TET H48 123 1.377 2.980 -0.913 - 3TET H49 124 1.523 3.082 -0.777 - 3TET H50 125 1.349 2.890 -0.426 - 3TET H51 126 1.541 3.035 -0.399 - 3TET H52 127 1.512 3.243 -0.599 - 3TET H53 128 1.712 2.901 -0.529 - 3TET H54 129 1.774 3.052 -0.453 - 3TET H55 130 1.748 3.031 -0.632 - 3TET H56 131 1.434 2.594 -0.602 - 3TET H57 132 1.663 2.578 -0.531 - 4TET C67 133 1.594 3.297 -0.420 - 4TET O7 134 1.647 3.253 -0.319 - 4TET C68 135 1.578 3.443 -0.439 - 4TET C69 136 1.602 3.490 -0.566 - 4TET C70 137 1.599 3.627 -0.600 - 4TET C71 138 1.575 3.718 -0.494 - 4TET C72 139 1.580 3.866 -0.529 - 4TET C73 140 1.468 3.955 -0.511 - 4TET C74 141 1.483 4.087 -0.543 - 4TET C75 142 1.597 4.142 -0.601 - 4TET O8 143 1.587 4.275 -0.635 - 4TET C76 144 1.701 4.340 -0.691 - 4TET C77 145 1.706 4.060 -0.622 - 4TET C78 146 1.697 3.923 -0.586 - 4TET C79 147 1.341 3.914 -0.454 - 4TET C80 148 1.278 3.976 -0.345 - 4TET C81 149 1.157 3.923 -0.297 - 4TET C82 150 1.100 3.813 -0.363 - 4TET C83 151 1.157 3.762 -0.475 - 4TET C84 152 1.278 3.809 -0.521 - 4TET C85 153 1.085 3.644 -0.545 - 4TET N4 154 1.187 3.549 -0.586 - 4TET C86 155 1.020 3.689 -0.673 - 4TET C87 156 1.553 3.674 -0.363 - 4TET C88 157 1.550 3.537 -0.337 - 4TET H58 158 1.607 3.426 -0.654 - 4TET H59 159 1.615 3.661 -0.702 - 4TET H60 160 1.397 4.148 -0.518 - 4TET H61 161 1.680 4.443 -0.720 - 4TET H62 162 1.734 4.286 -0.780 - 4TET H63 163 1.780 4.342 -0.615 - 4TET H64 164 1.794 4.091 -0.677 - 4TET H65 165 1.780 3.857 -0.605 - 4TET H66 166 1.325 4.059 -0.292 - 4TET H67 167 1.113 3.974 -0.212 - 4TET H68 168 1.009 3.765 -0.325 - 4TET H69 169 1.325 3.774 -0.612 - 4TET H70 170 1.019 3.589 -0.478 - 4TET H71 171 1.281 3.582 -0.607 - 4TET H72 172 1.088 3.718 -0.753 - 4TET H73 173 0.959 3.775 -0.643 - 4TET H74 174 0.971 3.598 -0.708 - 4TET H75 175 1.529 3.747 -0.286 - 4TET H76 176 1.536 3.502 -0.234 - 5CAP C89 177 1.725 2.357 0.286 - 5CAP O9 178 1.595 2.420 0.313 - 5CAP H77 179 1.727 2.301 0.192 - 5CAP H78 180 1.733 2.276 0.360 - 5CAP H79 181 1.812 2.418 0.311 - 6CAP C90 182 0.891 3.197 -0.516 - 6CAP C91 183 1.040 3.212 -0.550 - 6CAP C92 184 1.067 3.141 -0.681 - 6CAP C93 185 1.121 3.156 -0.435 - 6CAP O10 186 1.062 3.353 -0.555 - 6CAP C94 187 1.182 3.411 -0.589 - 6CAP O11 188 1.287 3.356 -0.620 - 6CAP H80 189 0.872 3.090 -0.512 - 6CAP H81 190 0.835 3.248 -0.595 - 6CAP H82 191 0.866 3.249 -0.422 - 6CAP H83 192 1.007 3.178 -0.764 - 6CAP H84 193 1.035 3.037 -0.666 - 6CAP H85 194 1.173 3.145 -0.707 - 6CAP H86 195 1.228 3.180 -0.440 - 6CAP H87 196 1.090 3.186 -0.335 - 6CAP H88 197 1.113 3.047 -0.437 - 4.35230 4.35230 4.35230 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28000.0 - 197 - 1TET C1 1 1.829 2.477 0.951 - 1TET O1 2 1.877 2.362 0.915 - 1TET C2 3 1.718 2.532 0.872 - 1TET C3 4 1.653 2.474 0.758 - 1TET C4 5 1.547 2.545 0.698 - 1TET C5 6 1.493 2.663 0.747 - 1TET C6 7 1.371 2.728 0.692 - 1TET C7 8 1.248 2.657 0.662 - 1TET C8 9 1.145 2.727 0.605 - 1TET C9 10 1.149 2.867 0.595 - 1TET O2 11 1.042 2.948 0.553 - 1TET C10 12 0.930 2.886 0.477 - 1TET C11 13 1.260 2.938 0.632 - 1TET C12 14 1.374 2.871 0.677 - 1TET C13 15 1.229 2.521 0.700 - 1TET C14 16 1.245 2.472 0.835 - 1TET C15 17 1.227 2.337 0.862 - 1TET C16 18 1.177 2.252 0.767 - 1TET C17 19 1.145 2.297 0.642 - 1TET C18 20 1.173 2.430 0.610 - 1TET C19 21 1.103 2.199 0.533 - 1TET N1 22 1.207 2.184 0.435 - 1TET C20 23 0.965 2.243 0.479 - 1TET C21 24 1.555 2.716 0.859 - 1TET C22 25 1.667 2.653 0.923 - 1TET H1 26 1.687 2.380 0.714 - 1TET H2 27 1.493 2.505 0.612 - 1TET H3 28 1.050 2.673 0.601 - 1TET H4 29 0.886 2.799 0.527 - 1TET H5 30 0.962 2.858 0.376 - 1TET H6 31 0.845 2.957 0.483 - 1TET H7 32 1.255 3.045 0.620 - 1TET H8 33 1.458 2.932 0.708 - 1TET H9 34 1.277 2.548 0.907 - 1TET H10 35 1.240 2.295 0.961 - 1TET H11 36 1.158 2.147 0.792 - 1TET H12 37 1.160 2.463 0.507 - 1TET H13 38 1.086 2.102 0.581 - 1TET H14 39 1.228 2.266 0.376 - 1TET H15 40 0.966 2.337 0.422 - 1TET H16 41 0.893 2.257 0.560 - 1TET H17 42 0.931 2.165 0.410 - 1TET H18 43 1.510 2.803 0.903 - 1TET H19 44 1.716 2.687 1.014 - 2TET C23 45 1.290 2.077 0.427 - 2TET O3 46 1.268 1.982 0.502 - 2TET C24 47 1.402 2.074 0.335 - 2TET C25 48 1.431 2.180 0.249 - 2TET C26 49 1.547 2.180 0.168 - 2TET C27 50 1.633 2.067 0.169 - 2TET C28 51 1.748 2.063 0.073 - 2TET C29 52 1.847 2.163 0.083 - 2TET C30 53 1.960 2.159 -0.005 - 2TET C31 54 1.966 2.060 -0.102 - 2TET O4 55 2.069 2.064 -0.194 - 2TET C32 56 2.034 2.052 -0.331 - 2TET C33 57 1.867 1.955 -0.101 - 2TET C34 58 1.758 1.965 -0.021 - 2TET C35 59 1.841 2.269 0.190 - 2TET C36 60 1.828 2.232 0.325 - 2TET C37 61 1.832 2.333 0.422 - 2TET C38 62 1.847 2.471 0.390 - 2TET C39 63 1.847 2.506 0.256 - 2TET C40 64 1.857 2.403 0.159 - 2TET C41 65 1.888 2.649 0.210 - 2TET N2 66 1.802 2.695 0.099 - 2TET C42 67 2.038 2.646 0.176 - 2TET C43 68 1.602 1.960 0.244 - 2TET C44 69 1.486 1.959 0.325 - 2TET H20 70 1.379 2.275 0.250 - 2TET H21 71 1.567 2.262 0.100 - 2TET H22 72 2.040 2.233 -0.006 - 2TET H23 73 1.950 2.118 -0.352 - 2TET H24 74 2.018 1.945 -0.348 - 2TET H25 75 2.112 2.082 -0.402 - 2TET H26 76 1.879 1.857 -0.147 - 2TET H27 77 1.670 1.902 -0.025 - 2TET H28 78 1.816 2.127 0.350 - 2TET H29 79 1.843 2.298 0.524 - 2TET H30 80 1.870 2.543 0.468 - 2TET H31 81 1.867 2.427 0.053 - 2TET H32 82 1.872 2.719 0.293 - 2TET H33 83 1.730 2.639 0.055 - 2TET H34 84 2.073 2.738 0.126 - 2TET H35 85 2.058 2.560 0.112 - 2TET H36 86 2.098 2.640 0.268 - 2TET H37 87 1.660 1.869 0.228 - 2TET H38 88 1.463 1.868 0.377 - 3TET C45 89 1.790 2.836 0.075 - 3TET O5 90 1.832 2.919 0.152 - 3TET C46 91 1.708 2.878 -0.048 - 3TET C47 92 1.628 2.992 -0.045 - 3TET C48 93 1.550 3.029 -0.156 - 3TET C49 94 1.558 2.959 -0.280 - 3TET C50 95 1.459 2.992 -0.388 - 3TET C51 96 1.433 3.123 -0.431 - 3TET C52 97 1.329 3.137 -0.526 - 3TET C53 98 1.264 3.030 -0.587 - 3TET O6 99 1.172 3.042 -0.685 - 3TET C54 100 1.162 2.957 -0.791 - 3TET C55 101 1.295 2.897 -0.541 - 3TET C56 102 1.390 2.879 -0.440 - 3TET C57 103 1.500 3.243 -0.385 - 3TET C58 104 1.636 3.254 -0.388 - 3TET C59 105 1.697 3.382 -0.366 - 3TET C60 106 1.614 3.487 -0.318 - 3TET C61 107 1.473 3.469 -0.304 - 3TET C62 108 1.423 3.344 -0.336 - 3TET C63 109 1.378 3.583 -0.262 - 3TET N3 110 1.344 3.669 -0.369 - 3TET C64 111 1.444 3.673 -0.151 - 3TET C65 112 1.641 2.847 -0.283 - 3TET C66 113 1.715 2.804 -0.167 - 3TET H39 114 1.625 3.050 0.047 - 3TET H40 115 1.483 3.113 -0.142 - 3TET H41 116 1.303 3.234 -0.570 - 3TET H42 117 1.107 3.011 -0.870 - 3TET H43 118 1.113 2.865 -0.762 - 3TET H44 119 1.264 2.936 -0.827 - 3TET H45 120 1.247 2.808 -0.578 - 3TET H46 121 1.419 2.778 -0.413 - 3TET H47 122 1.712 3.181 -0.416 - 3TET H48 123 1.804 3.396 -0.366 - 3TET H49 124 1.660 3.583 -0.294 - 3TET H50 125 1.316 3.331 -0.324 - 3TET H51 126 1.284 3.546 -0.220 - 3TET H52 127 1.400 3.664 -0.454 - 3TET H53 128 1.546 3.705 -0.177 - 3TET H54 129 1.454 3.613 -0.060 - 3TET H55 130 1.386 3.764 -0.133 - 3TET H56 131 1.639 2.792 -0.377 - 3TET H57 132 1.774 2.713 -0.164 - 4TET C67 133 1.226 3.733 -0.383 - 4TET O7 134 1.137 3.704 -0.306 - 4TET C68 135 1.202 3.837 -0.488 - 4TET C69 136 1.312 3.917 -0.532 - 4TET C70 137 1.296 4.020 -0.631 - 4TET C71 138 1.175 4.047 -0.692 - 4TET C72 139 1.149 4.163 -0.774 - 4TET C73 140 1.140 4.151 -0.916 - 4TET C74 141 1.110 4.265 -0.998 - 4TET C75 142 1.084 4.392 -0.941 - 4TET O8 143 1.069 4.496 -1.031 - 4TET C76 144 1.087 4.629 -0.979 - 4TET C77 145 1.080 4.396 -0.798 - 4TET C78 146 1.104 4.284 -0.714 - 4TET C79 147 1.175 4.026 -0.981 - 4TET C80 148 1.089 3.974 -1.080 - 4TET C81 149 1.124 3.856 -1.149 - 4TET C82 150 1.236 3.782 -1.115 - 4TET C83 151 1.323 3.830 -1.021 - 4TET C84 152 1.294 3.951 -0.958 - 4TET C85 153 1.448 3.758 -0.978 - 4TET N4 154 1.465 3.751 -0.833 - 4TET C86 155 1.570 3.822 -1.044 - 4TET C87 156 1.066 3.976 -0.638 - 4TET C88 157 1.080 3.869 -0.544 - 4TET H58 158 1.410 3.891 -0.492 - 4TET H59 159 1.388 4.068 -0.666 - 4TET H60 160 1.100 4.238 -1.102 - 4TET H61 161 1.176 4.634 -0.916 - 4TET H62 162 1.004 4.652 -0.912 - 4TET H63 163 1.095 4.701 -1.059 - 4TET H64 164 1.050 4.488 -0.750 - 4TET H65 165 1.092 4.294 -0.606 - 4TET H66 166 0.998 4.024 -1.114 - 4TET H67 167 1.048 3.817 -1.217 - 4TET H68 168 1.265 3.692 -1.168 - 4TET H69 169 1.377 3.987 -0.898 - 4TET H70 170 1.447 3.655 -1.014 - 4TET H71 171 1.391 3.800 -0.784 - 4TET H72 172 1.545 3.856 -1.144 - 4TET H73 173 1.650 3.749 -1.053 - 4TET H74 174 1.606 3.904 -0.980 - 4TET H75 175 0.965 4.002 -0.666 - 4TET H76 176 0.993 3.815 -0.506 - 5CAP C89 177 1.989 2.502 1.125 - 5CAP O9 178 1.892 2.551 1.039 - 5CAP H77 179 2.006 2.395 1.106 - 5CAP H78 180 1.956 2.498 1.228 - 5CAP H79 181 2.082 2.556 1.103 - 6CAP C90 182 1.572 3.371 -0.717 - 6CAP C91 183 1.672 3.464 -0.780 - 6CAP C92 184 1.724 3.394 -0.909 - 6CAP C93 185 1.787 3.495 -0.683 - 6CAP O10 186 1.619 3.579 -0.838 - 6CAP C94 187 1.546 3.666 -0.765 - 6CAP O11 188 1.544 3.681 -0.643 - 6CAP H80 189 1.614 3.287 -0.659 - 6CAP H81 190 1.509 3.315 -0.788 - 6CAP H82 191 1.508 3.424 -0.647 - 6CAP H83 192 1.812 3.331 -0.888 - 6CAP H84 193 1.762 3.476 -0.970 - 6CAP H85 194 1.644 3.337 -0.956 - 6CAP H86 195 1.847 3.578 -0.722 - 6CAP H87 196 1.744 3.527 -0.588 - 6CAP H88 197 1.851 3.407 -0.667 - 4.37463 4.37463 4.37463 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30000.0 - 197 - 1TET C1 1 1.547 2.887 0.813 - 1TET O1 2 1.559 2.899 0.936 - 1TET C2 3 1.457 2.781 0.767 - 1TET C3 4 1.456 2.737 0.631 - 1TET C4 5 1.367 2.637 0.591 - 1TET C5 6 1.272 2.592 0.677 - 1TET C6 7 1.170 2.490 0.630 - 1TET C7 8 1.144 2.373 0.696 - 1TET C8 9 1.047 2.289 0.647 - 1TET C9 10 0.979 2.311 0.532 - 1TET O2 11 0.875 2.225 0.488 - 1TET C10 12 0.858 2.094 0.551 - 1TET C11 13 1.002 2.428 0.461 - 1TET C12 14 1.096 2.520 0.512 - 1TET C13 15 1.222 2.319 0.808 - 1TET C14 16 1.160 2.266 0.928 - 1TET C15 17 1.237 2.235 1.039 - 1TET C16 18 1.374 2.232 1.037 - 1TET C17 19 1.438 2.272 0.917 - 1TET C18 20 1.360 2.311 0.805 - 1TET C19 21 1.582 2.247 0.898 - 1TET N1 22 1.635 2.329 0.792 - 1TET C20 23 1.622 2.101 0.871 - 1TET C21 24 1.273 2.630 0.810 - 1TET C22 25 1.355 2.730 0.858 - 1TET H1 26 1.521 2.784 0.558 - 1TET H2 27 1.370 2.604 0.488 - 1TET H3 28 1.030 2.194 0.699 - 1TET H4 29 0.789 2.104 0.635 - 1TET H5 30 0.955 2.049 0.571 - 1TET H6 31 0.800 2.032 0.482 - 1TET H7 32 0.943 2.454 0.374 - 1TET H8 33 1.109 2.616 0.463 - 1TET H9 34 1.053 2.270 0.944 - 1TET H10 35 1.188 2.209 1.133 - 1TET H11 36 1.433 2.188 1.118 - 1TET H12 37 1.404 2.340 0.709 - 1TET H13 38 1.641 2.272 0.988 - 1TET H14 39 1.645 2.278 0.705 - 1TET H15 40 1.588 2.069 0.772 - 1TET H16 41 1.571 2.044 0.949 - 1TET H17 42 1.730 2.089 0.884 - 1TET H18 43 1.191 2.585 0.865 - 1TET H19 44 1.345 2.770 0.959 - 2TET C23 45 1.674 2.460 0.800 - 2TET O3 46 1.673 2.511 0.913 - 2TET C24 47 1.716 2.537 0.679 - 2TET C25 48 1.689 2.488 0.548 - 2TET C26 49 1.739 2.555 0.436 - 2TET C27 50 1.820 2.668 0.446 - 2TET C28 51 1.872 2.727 0.324 - 2TET C29 52 1.796 2.757 0.208 - 2TET C30 53 1.857 2.814 0.098 - 2TET C31 54 1.993 2.849 0.098 - 2TET O4 55 2.042 2.903 -0.020 - 2TET C32 56 2.182 2.960 -0.011 - 2TET C33 57 2.067 2.822 0.213 - 2TET C34 58 2.009 2.759 0.317 - 2TET C35 59 1.653 2.751 0.204 - 2TET C36 60 1.574 2.826 0.298 - 2TET C37 61 1.431 2.814 0.288 - 2TET C38 62 1.370 2.729 0.198 - 2TET C39 63 1.450 2.658 0.101 - 2TET C40 64 1.589 2.674 0.109 - 2TET C41 65 1.393 2.554 -0.003 - 2TET N2 66 1.299 2.618 -0.088 - 2TET C42 67 1.311 2.432 0.064 - 2TET C43 68 1.853 2.717 0.571 - 2TET C44 69 1.802 2.647 0.683 - 2TET H20 70 1.620 2.405 0.534 - 2TET H21 71 1.708 2.522 0.337 - 2TET H22 72 1.793 2.832 0.012 - 2TET H23 73 2.222 2.976 -0.111 - 2TET H24 74 2.252 2.891 0.036 - 2TET H25 75 2.175 3.054 0.045 - 2TET H26 76 2.171 2.853 0.221 - 2TET H27 77 2.073 2.738 0.402 - 2TET H28 78 1.622 2.907 0.353 - 2TET H29 79 1.372 2.883 0.349 - 2TET H30 80 1.262 2.734 0.198 - 2TET H31 81 1.638 2.608 0.038 - 2TET H32 82 1.472 2.504 -0.058 - 2TET H33 83 1.249 2.701 -0.058 - 2TET H34 84 1.276 2.459 0.164 - 2TET H35 85 1.380 2.348 0.073 - 2TET H36 86 1.231 2.396 -0.001 - 2TET H37 87 1.919 2.801 0.590 - 2TET H38 88 1.823 2.689 0.780 - 3TET C45 89 1.257 2.565 -0.209 - 3TET O5 90 1.303 2.461 -0.248 - 3TET C46 91 1.163 2.651 -0.290 - 3TET C47 92 1.128 2.778 -0.243 - 3TET C48 93 1.053 2.867 -0.320 - 3TET C49 94 1.011 2.834 -0.449 - 3TET C50 95 0.945 2.930 -0.539 - 3TET C51 96 1.007 3.051 -0.580 - 3TET C52 97 0.936 3.143 -0.664 - 3TET C53 98 0.812 3.109 -0.718 - 3TET O6 99 0.732 3.190 -0.798 - 3TET C54 100 0.730 3.328 -0.775 - 3TET C55 101 0.755 2.985 -0.692 - 3TET C56 102 0.817 2.897 -0.598 - 3TET C57 103 1.137 3.103 -0.538 - 3TET C58 104 1.248 3.016 -0.544 - 3TET C59 105 1.377 3.057 -0.514 - 3TET C60 106 1.404 3.194 -0.483 - 3TET C61 107 1.297 3.286 -0.470 - 3TET C62 108 1.164 3.233 -0.499 - 3TET C63 109 1.309 3.420 -0.401 - 3TET N3 110 1.365 3.506 -0.504 - 3TET C64 111 1.410 3.414 -0.282 - 3TET C65 112 1.046 2.704 -0.495 - 3TET C66 113 1.119 2.612 -0.416 - 3TET H39 114 1.154 2.816 -0.145 - 3TET H40 115 1.031 2.961 -0.271 - 3TET H41 116 0.981 3.237 -0.696 - 3TET H42 117 0.821 3.369 -0.819 - 3TET H43 118 0.722 3.355 -0.669 - 3TET H44 119 0.642 3.374 -0.822 - 3TET H45 120 0.661 2.955 -0.737 - 3TET H46 121 0.770 2.802 -0.578 - 3TET H47 122 1.230 2.916 -0.582 - 3TET H48 123 1.454 2.982 -0.508 - 3TET H49 124 1.503 3.231 -0.461 - 3TET H50 125 1.073 3.291 -0.486 - 3TET H51 126 1.218 3.449 -0.349 - 3TET H52 127 1.433 3.457 -0.562 - 3TET H53 128 1.418 3.506 -0.222 - 3TET H54 129 1.510 3.409 -0.325 - 3TET H55 130 1.386 3.326 -0.221 - 3TET H56 131 1.028 2.663 -0.595 - 3TET H57 132 1.149 2.515 -0.453 - 4TET C67 133 1.317 3.635 -0.531 - 4TET O7 134 1.224 3.679 -0.463 - 4TET C68 135 1.381 3.723 -0.630 - 4TET C69 136 1.370 3.859 -0.622 - 4TET C70 137 1.422 3.938 -0.725 - 4TET C71 138 1.489 3.884 -0.836 - 4TET C72 139 1.543 3.971 -0.947 - 4TET C73 140 1.669 3.957 -1.011 - 4TET C74 141 1.717 4.063 -1.097 - 4TET C75 142 1.637 4.172 -1.127 - 4TET O8 143 1.692 4.266 -1.212 - 4TET C76 144 1.619 4.382 -1.245 - 4TET C77 145 1.506 4.180 -1.073 - 4TET C78 146 1.462 4.075 -0.989 - 4TET C79 147 1.760 3.850 -0.981 - 4TET C80 148 1.817 3.767 -1.083 - 4TET C81 149 1.898 3.663 -1.060 - 4TET C82 150 1.923 3.621 -0.927 - 4TET C83 151 1.865 3.687 -0.820 - 4TET C84 152 1.791 3.807 -0.849 - 4TET C85 153 1.889 3.636 -0.680 - 4TET N4 154 1.763 3.571 -0.642 - 4TET C86 155 1.908 3.748 -0.575 - 4TET C87 156 1.492 3.746 -0.844 - 4TET C88 157 1.440 3.667 -0.749 - 4TET H58 158 1.308 3.897 -0.542 - 4TET H59 159 1.422 4.045 -0.708 - 4TET H60 160 1.819 4.055 -1.133 - 4TET H61 161 1.607 4.441 -1.154 - 4TET H62 162 1.522 4.359 -1.292 - 4TET H63 163 1.680 4.432 -1.319 - 4TET H64 164 1.434 4.256 -1.094 - 4TET H65 165 1.359 4.077 -0.952 - 4TET H66 166 1.799 3.788 -1.188 - 4TET H67 167 1.927 3.604 -1.148 - 4TET H68 168 1.983 3.533 -0.905 - 4TET H69 169 1.737 3.844 -0.762 - 4TET H70 170 1.973 3.565 -0.682 - 4TET H71 171 1.679 3.628 -0.656 - 4TET H72 172 1.950 3.719 -0.479 - 4TET H73 173 1.817 3.807 -0.561 - 4TET H74 174 1.985 3.813 -0.616 - 4TET H75 175 1.544 3.691 -0.923 - 4TET H76 176 1.440 3.561 -0.768 - 5CAP C89 177 1.653 3.097 0.776 - 5CAP O9 178 1.604 2.974 0.721 - 5CAP H77 179 1.720 3.148 0.707 - 5CAP H78 180 1.712 3.065 0.863 - 5CAP H79 181 1.573 3.159 0.815 - 6CAP C90 182 1.788 3.220 -0.869 - 6CAP C91 183 1.836 3.212 -0.726 - 6CAP C92 184 1.979 3.147 -0.715 - 6CAP C93 185 1.726 3.123 -0.653 - 6CAP O10 186 1.848 3.349 -0.674 - 6CAP C94 187 1.741 3.431 -0.646 - 6CAP O11 188 1.626 3.394 -0.643 - 6CAP H80 189 1.857 3.285 -0.924 - 6CAP H81 190 1.689 3.264 -0.884 - 6CAP H82 191 1.795 3.117 -0.904 - 6CAP H83 192 1.984 3.048 -0.760 - 6CAP H84 193 2.001 3.133 -0.609 - 6CAP H85 194 2.051 3.215 -0.763 - 6CAP H86 195 1.626 3.132 -0.695 - 6CAP H87 196 1.748 3.016 -0.663 - 6CAP H88 197 1.722 3.149 -0.547 - 4.36041 4.36041 4.36041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32000.0 - 197 - 1TET C1 1 1.594 2.237 0.521 - 1TET O1 2 1.594 2.148 0.432 - 1TET C2 3 1.471 2.312 0.545 - 1TET C3 4 1.471 2.431 0.620 - 1TET C4 5 1.353 2.498 0.651 - 1TET C5 6 1.232 2.453 0.606 - 1TET C6 7 1.099 2.514 0.640 - 1TET C7 8 0.994 2.527 0.538 - 1TET C8 9 0.878 2.602 0.579 - 1TET C9 10 0.855 2.632 0.717 - 1TET O2 11 0.725 2.668 0.752 - 1TET C10 12 0.677 2.610 0.871 - 1TET C11 13 0.957 2.619 0.810 - 1TET C12 14 1.081 2.567 0.771 - 1TET C13 15 1.011 2.495 0.398 - 1TET C14 16 0.912 2.417 0.334 - 1TET C15 17 0.930 2.382 0.199 - 1TET C16 18 1.041 2.429 0.123 - 1TET C17 19 1.138 2.512 0.180 - 1TET C18 20 1.116 2.551 0.318 - 1TET C19 21 1.255 2.565 0.092 - 1TET N1 22 1.375 2.521 0.163 - 1TET C20 23 1.242 2.715 0.080 - 1TET C21 24 1.228 2.330 0.539 - 1TET C22 25 1.346 2.259 0.505 - 1TET H1 26 1.567 2.472 0.653 - 1TET H2 27 1.366 2.587 0.715 - 1TET H3 28 0.802 2.609 0.502 - 1TET H4 29 0.569 2.625 0.875 - 1TET H5 30 0.727 2.660 0.954 - 1TET H6 31 0.706 2.505 0.882 - 1TET H7 32 0.958 2.649 0.915 - 1TET H8 33 1.159 2.563 0.846 - 1TET H9 34 0.832 2.380 0.396 - 1TET H10 35 0.858 2.317 0.149 - 1TET H11 36 1.060 2.387 0.025 - 1TET H12 37 1.189 2.617 0.365 - 1TET H13 38 1.240 2.517 -0.004 - 1TET H14 39 1.390 2.560 0.256 - 1TET H15 40 1.138 2.742 0.057 - 1TET H16 41 1.313 2.744 0.002 - 1TET H17 42 1.270 2.772 0.169 - 1TET H18 43 1.135 2.293 0.497 - 1TET H19 44 1.341 2.171 0.441 - 2TET C23 45 1.483 2.473 0.094 - 2TET O3 46 1.471 2.431 -0.020 - 2TET C24 47 1.614 2.477 0.156 - 2TET C25 48 1.734 2.445 0.090 - 2TET C26 49 1.864 2.444 0.152 - 2TET C27 50 1.867 2.459 0.287 - 2TET C28 51 1.994 2.429 0.358 - 2TET C29 52 2.042 2.507 0.470 - 2TET C30 53 2.163 2.474 0.531 - 2TET C31 54 2.235 2.356 0.492 - 2TET O4 55 2.344 2.324 0.565 - 2TET C32 56 2.353 2.182 0.599 - 2TET C33 57 2.183 2.276 0.391 - 2TET C34 58 2.064 2.310 0.318 - 2TET C35 59 1.971 2.629 0.518 - 2TET C36 60 1.933 2.641 0.649 - 2TET C37 61 1.881 2.764 0.697 - 2TET C38 62 1.858 2.875 0.601 - 2TET C39 63 1.890 2.858 0.465 - 2TET C40 64 1.949 2.739 0.431 - 2TET C41 65 1.871 2.968 0.365 - 2TET N2 66 1.780 2.920 0.260 - 2TET C42 67 2.002 3.022 0.309 - 2TET C43 68 1.747 2.492 0.360 - 2TET C44 69 1.625 2.493 0.297 - 2TET H20 70 1.733 2.419 -0.015 - 2TET H21 71 1.953 2.419 0.093 - 2TET H22 72 2.197 2.536 0.612 - 2TET H23 73 2.260 2.148 0.643 - 2TET H24 74 2.433 2.171 0.672 - 2TET H25 75 2.383 2.113 0.520 - 2TET H26 76 2.232 2.186 0.358 - 2TET H27 77 2.021 2.247 0.240 - 2TET H28 78 1.943 2.555 0.715 - 2TET H29 79 1.849 2.775 0.799 - 2TET H30 80 1.816 2.966 0.642 - 2TET H31 81 1.985 2.728 0.329 - 2TET H32 82 1.821 3.048 0.419 - 2TET H33 83 1.778 2.819 0.248 - 2TET H34 84 2.064 2.941 0.270 - 2TET H35 85 2.054 3.075 0.390 - 2TET H36 86 1.987 3.089 0.223 - 2TET H37 87 1.751 2.508 0.467 - 2TET H38 88 1.535 2.501 0.356 - 3TET C45 89 1.723 3.002 0.169 - 3TET O5 90 1.737 3.123 0.186 - 3TET C46 91 1.647 2.946 0.056 - 3TET C47 92 1.535 3.022 0.001 - 3TET C48 93 1.467 2.971 -0.113 - 3TET C49 94 1.500 2.850 -0.170 - 3TET C50 95 1.423 2.793 -0.288 - 3TET C51 96 1.384 2.870 -0.405 - 3TET C52 97 1.318 2.806 -0.512 - 3TET C53 98 1.288 2.668 -0.507 - 3TET O6 99 1.217 2.620 -0.613 - 3TET C54 100 1.101 2.533 -0.583 - 3TET C55 101 1.320 2.596 -0.398 - 3TET C56 102 1.386 2.657 -0.294 - 3TET C57 103 1.419 3.011 -0.435 - 3TET C58 104 1.555 3.052 -0.436 - 3TET C59 105 1.593 3.184 -0.474 - 3TET C60 106 1.491 3.278 -0.497 - 3TET C61 107 1.355 3.239 -0.493 - 3TET C62 108 1.315 3.108 -0.465 - 3TET C63 109 1.248 3.337 -0.530 - 3TET N3 110 1.286 3.419 -0.641 - 3TET C64 111 1.221 3.429 -0.409 - 3TET C65 112 1.606 2.773 -0.109 - 3TET C66 113 1.682 2.815 -0.000 - 3TET H39 114 1.499 3.114 0.045 - 3TET H40 115 1.382 3.025 -0.151 - 3TET H41 116 1.299 2.853 -0.608 - 3TET H42 117 1.126 2.427 -0.594 - 3TET H43 118 1.011 2.548 -0.643 - 3TET H44 119 1.068 2.551 -0.481 - 3TET H45 120 1.300 2.490 -0.392 - 3TET H46 121 1.414 2.597 -0.208 - 3TET H47 122 1.632 2.977 -0.419 - 3TET H48 123 1.694 3.221 -0.489 - 3TET H49 124 1.501 3.384 -0.514 - 3TET H50 125 1.214 3.070 -0.456 - 3TET H51 126 1.166 3.271 -0.562 - 3TET H52 127 1.351 3.494 -0.619 - 3TET H53 128 1.197 3.354 -0.333 - 3TET H54 129 1.144 3.506 -0.421 - 3TET H55 130 1.312 3.478 -0.376 - 3TET H56 131 1.626 2.672 -0.146 - 3TET H57 132 1.765 2.754 0.033 - 4TET C67 133 1.232 3.410 -0.765 - 4TET O7 134 1.158 3.314 -0.798 - 4TET C68 135 1.265 3.505 -0.866 - 4TET C69 136 1.176 3.541 -0.964 - 4TET C70 137 1.209 3.637 -1.060 - 4TET C71 138 1.335 3.705 -1.059 - 4TET C72 139 1.366 3.807 -1.151 - 4TET C73 140 1.426 3.937 -1.119 - 4TET C74 141 1.458 4.024 -1.227 - 4TET C75 142 1.429 3.992 -1.358 - 4TET O8 143 1.448 4.088 -1.456 - 4TET C76 144 1.387 4.063 -1.584 - 4TET C77 145 1.376 3.863 -1.387 - 4TET C78 146 1.341 3.775 -1.286 - 4TET C79 147 1.455 3.985 -0.979 - 4TET C80 148 1.569 4.068 -0.955 - 4TET C81 149 1.587 4.110 -0.818 - 4TET C82 150 1.501 4.072 -0.717 - 4TET C83 151 1.382 3.998 -0.745 - 4TET C84 152 1.365 3.957 -0.875 - 4TET C85 153 1.290 3.962 -0.634 - 4TET N4 154 1.311 3.821 -0.604 - 4TET C86 155 1.149 3.991 -0.660 - 4TET C87 156 1.427 3.672 -0.961 - 4TET C88 157 1.397 3.572 -0.870 - 4TET H58 158 1.078 3.496 -0.973 - 4TET H59 159 1.135 3.674 -1.130 - 4TET H60 160 1.504 4.122 -1.214 - 4TET H61 161 1.402 4.151 -1.648 - 4TET H62 162 1.281 4.039 -1.575 - 4TET H63 163 1.446 3.983 -1.631 - 4TET H64 164 1.363 3.834 -1.492 - 4TET H65 165 1.293 3.682 -1.314 - 4TET H66 166 1.636 4.092 -1.036 - 4TET H67 167 1.677 4.169 -0.799 - 4TET H68 168 1.531 4.089 -0.615 - 4TET H69 169 1.279 3.897 -0.896 - 4TET H70 170 1.321 4.022 -0.547 - 4TET H71 171 1.253 3.755 -0.657 - 4TET H72 172 1.130 4.098 -0.667 - 4TET H73 173 1.086 3.958 -0.578 - 4TET H74 174 1.110 3.940 -0.749 - 4TET H75 175 1.525 3.720 -0.965 - 4TET H76 176 1.477 3.545 -0.801 - 5CAP C89 177 1.820 2.190 0.591 - 5CAP O9 178 1.705 2.273 0.596 - 5CAP H77 179 1.894 2.233 0.660 - 5CAP H78 180 1.868 2.187 0.493 - 5CAP H79 181 1.790 2.088 0.617 - 6CAP C90 182 1.657 3.901 -0.295 - 6CAP C91 183 1.562 3.789 -0.342 - 6CAP C92 184 1.463 3.757 -0.232 - 6CAP C93 185 1.647 3.663 -0.369 - 6CAP O10 186 1.487 3.845 -0.453 - 6CAP C94 187 1.408 3.765 -0.526 - 6CAP O11 188 1.422 3.648 -0.541 - 6CAP H80 189 1.600 3.994 -0.284 - 6CAP H81 190 1.739 3.913 -0.366 - 6CAP H82 191 1.703 3.873 -0.200 - 6CAP H83 192 1.410 3.662 -0.241 - 6CAP H84 193 1.384 3.833 -0.235 - 6CAP H85 194 1.506 3.765 -0.132 - 6CAP H86 195 1.592 3.570 -0.352 - 6CAP H87 196 1.676 3.671 -0.475 - 6CAP H88 197 1.743 3.665 -0.315 - 4.35899 4.35899 4.35899 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34000.0 - 197 - 1TET C1 1 2.520 2.885 0.511 - 1TET O1 2 2.464 2.796 0.577 - 1TET C2 3 2.435 2.960 0.415 - 1TET C3 4 2.296 2.950 0.431 - 1TET C4 5 2.216 2.999 0.328 - 1TET C5 6 2.262 3.078 0.224 - 1TET C6 7 2.165 3.128 0.119 - 1TET C7 8 2.048 3.200 0.150 - 1TET C8 9 1.951 3.219 0.051 - 1TET C9 10 1.978 3.183 -0.084 - 1TET O2 11 1.888 3.195 -0.190 - 1TET C10 12 1.750 3.237 -0.174 - 1TET C11 13 2.100 3.122 -0.112 - 1TET C12 14 2.194 3.087 -0.009 - 1TET C13 15 2.009 3.238 0.287 - 1TET C14 16 2.102 3.298 0.376 - 1TET C15 17 2.059 3.335 0.501 - 1TET C16 18 1.931 3.305 0.541 - 1TET C17 19 1.841 3.237 0.462 - 1TET C18 20 1.880 3.209 0.331 - 1TET C19 21 1.702 3.215 0.515 - 1TET N1 22 1.671 3.077 0.479 - 1TET C20 23 1.607 3.320 0.458 - 1TET C21 24 2.395 3.091 0.213 - 1TET C22 25 2.484 3.037 0.310 - 1TET H1 26 2.247 2.879 0.495 - 1TET H2 27 2.109 2.985 0.333 - 1TET H3 28 1.853 3.265 0.061 - 1TET H4 29 1.707 3.248 -0.274 - 1TET H5 30 1.745 3.333 -0.121 - 1TET H6 31 1.704 3.165 -0.107 - 1TET H7 32 2.132 3.101 -0.214 - 1TET H8 33 2.287 3.036 -0.033 - 1TET H9 34 2.204 3.324 0.347 - 1TET H10 35 2.123 3.391 0.569 - 1TET H11 36 1.899 3.345 0.637 - 1TET H12 37 1.812 3.159 0.262 - 1TET H13 38 1.693 3.221 0.623 - 1TET H14 39 1.750 3.029 0.435 - 1TET H15 40 1.645 3.419 0.486 - 1TET H16 41 1.502 3.308 0.488 - 1TET H17 42 1.599 3.316 0.349 - 1TET H18 43 2.435 3.147 0.129 - 1TET H19 44 2.588 3.057 0.287 - 2TET C23 45 1.574 2.997 0.534 - 2TET O3 46 1.488 3.053 0.599 - 2TET C24 47 1.566 2.848 0.523 - 2TET C25 48 1.466 2.777 0.595 - 2TET C26 49 1.458 2.637 0.591 - 2TET C27 50 1.559 2.564 0.517 - 2TET C28 51 1.563 2.411 0.518 - 2TET C29 52 1.591 2.336 0.404 - 2TET C30 53 1.608 2.201 0.419 - 2TET C31 54 1.593 2.136 0.538 - 2TET O4 55 1.618 2.000 0.542 - 2TET C32 56 1.613 1.940 0.672 - 2TET C33 57 1.556 2.215 0.654 - 2TET C34 58 1.542 2.356 0.640 - 2TET C35 59 1.588 2.401 0.263 - 2TET C36 60 1.678 2.347 0.165 - 2TET C37 61 1.685 2.410 0.040 - 2TET C38 62 1.592 2.510 0.006 - 2TET C39 63 1.501 2.561 0.100 - 2TET C40 64 1.499 2.499 0.224 - 2TET C41 65 1.398 2.680 0.074 - 2TET N2 66 1.362 2.698 -0.065 - 2TET C42 67 1.459 2.812 0.115 - 2TET C43 68 1.654 2.640 0.447 - 2TET C44 69 1.657 2.780 0.452 - 2TET H20 70 1.385 2.829 0.648 - 2TET H21 71 1.381 2.590 0.653 - 2TET H22 72 1.633 2.143 0.330 - 2TET H23 73 1.509 1.926 0.704 - 2TET H24 74 1.663 1.996 0.752 - 2TET H25 75 1.659 1.841 0.665 - 2TET H26 76 1.537 2.164 0.747 - 2TET H27 77 1.515 2.416 0.726 - 2TET H28 78 1.754 2.274 0.194 - 2TET H29 79 1.757 2.397 -0.040 - 2TET H30 80 1.594 2.563 -0.089 - 2TET H31 81 1.429 2.533 0.299 - 2TET H32 82 1.311 2.659 0.136 - 2TET H33 83 1.412 2.773 -0.114 - 2TET H34 84 1.402 2.903 0.094 - 2TET H35 85 1.559 2.821 0.074 - 2TET H36 86 1.482 2.796 0.221 - 2TET H37 87 1.728 2.585 0.389 - 2TET H38 88 1.732 2.833 0.396 - 3TET C45 89 1.271 2.621 -0.136 - 3TET O5 90 1.224 2.521 -0.080 - 3TET C46 91 1.240 2.650 -0.275 - 3TET C47 92 1.263 2.783 -0.329 - 3TET C48 93 1.236 2.806 -0.461 - 3TET C49 94 1.188 2.708 -0.546 - 3TET C50 95 1.148 2.736 -0.690 - 3TET C51 96 1.227 2.806 -0.782 - 3TET C52 97 1.181 2.832 -0.910 - 3TET C53 98 1.057 2.790 -0.950 - 3TET O6 99 1.012 2.829 -1.075 - 3TET C54 100 0.910 2.932 -1.082 - 3TET C55 101 0.979 2.712 -0.858 - 3TET C56 102 1.019 2.687 -0.730 - 3TET C57 103 1.366 2.850 -0.758 - 3TET C58 104 1.469 2.758 -0.780 - 3TET C59 105 1.604 2.793 -0.752 - 3TET C60 106 1.634 2.923 -0.704 - 3TET C61 107 1.531 3.011 -0.677 - 3TET C62 108 1.397 2.974 -0.707 - 3TET C63 109 1.558 3.147 -0.613 - 3TET N3 110 1.456 3.217 -0.542 - 3TET C64 111 1.596 3.244 -0.727 - 3TET C65 112 1.165 2.581 -0.498 - 3TET C66 113 1.184 2.551 -0.361 - 3TET H39 114 1.293 2.863 -0.261 - 3TET H40 115 1.244 2.907 -0.501 - 3TET H41 116 1.238 2.891 -0.981 - 3TET H42 117 0.887 2.978 -0.986 - 3TET H43 118 0.812 2.884 -1.099 - 3TET H44 119 0.935 3.009 -1.156 - 3TET H45 120 0.879 2.683 -0.889 - 3TET H46 121 0.955 2.629 -0.665 - 3TET H47 122 1.450 2.661 -0.823 - 3TET H48 123 1.684 2.723 -0.776 - 3TET H49 124 1.737 2.952 -0.684 - 3TET H50 125 1.319 3.046 -0.687 - 3TET H51 126 1.647 3.133 -0.551 - 3TET H52 127 1.401 3.288 -0.591 - 3TET H53 128 1.700 3.228 -0.757 - 3TET H54 129 1.598 3.348 -0.692 - 3TET H55 130 1.527 3.237 -0.812 - 3TET H56 131 1.130 2.503 -0.565 - 3TET H57 132 1.167 2.448 -0.332 - 4TET C67 133 1.433 3.198 -0.409 - 4TET O7 134 1.497 3.110 -0.345 - 4TET C68 135 1.341 3.283 -0.332 - 4TET C69 136 1.345 3.418 -0.347 - 4TET C70 137 1.254 3.501 -0.272 - 4TET C71 138 1.168 3.443 -0.178 - 4TET C72 139 1.073 3.521 -0.090 - 4TET C73 140 0.932 3.526 -0.107 - 4TET C74 141 0.857 3.576 -0.003 - 4TET C75 142 0.907 3.624 0.116 - 4TET O8 143 0.825 3.666 0.215 - 4TET C76 144 0.889 3.759 0.306 - 4TET C77 145 1.046 3.629 0.125 - 4TET C78 146 1.130 3.573 0.028 - 4TET C79 147 0.864 3.474 -0.222 - 4TET C80 148 0.744 3.403 -0.207 - 4TET C81 149 0.678 3.347 -0.320 - 4TET C82 150 0.726 3.382 -0.453 - 4TET C83 151 0.851 3.450 -0.468 - 4TET C84 152 0.918 3.492 -0.351 - 4TET C85 153 0.915 3.480 -0.599 - 4TET N4 154 1.052 3.439 -0.585 - 4TET C86 155 0.906 3.628 -0.654 - 4TET C87 156 1.166 3.303 -0.167 - 4TET C88 157 1.256 3.222 -0.245 - 4TET H58 158 1.407 3.455 -0.428 - 4TET H59 159 1.253 3.608 -0.284 - 4TET H60 160 0.750 3.584 -0.019 - 4TET H61 161 0.808 3.809 0.362 - 4TET H62 162 0.946 3.838 0.255 - 4TET H63 163 0.942 3.707 0.386 - 4TET H64 164 1.099 3.667 0.211 - 4TET H65 165 1.233 3.588 0.055 - 4TET H66 166 0.700 3.372 -0.113 - 4TET H67 167 0.589 3.288 -0.303 - 4TET H68 168 0.677 3.352 -0.545 - 4TET H69 169 1.007 3.551 -0.368 - 4TET H70 170 0.869 3.422 -0.679 - 4TET H71 171 1.080 3.399 -0.496 - 4TET H72 172 0.939 3.638 -0.758 - 4TET H73 173 0.956 3.698 -0.586 - 4TET H74 174 0.799 3.651 -0.654 - 4TET H75 175 1.099 3.257 -0.095 - 4TET H76 176 1.254 3.116 -0.222 - 5CAP C89 177 2.730 2.846 0.616 - 5CAP O9 178 2.651 2.927 0.531 - 5CAP H77 179 2.754 2.751 0.566 - 5CAP H78 180 2.669 2.819 0.702 - 5CAP H79 181 2.821 2.892 0.653 - 6CAP C90 182 1.127 3.188 -0.916 - 6CAP C91 183 1.140 3.336 -0.933 - 6CAP C92 184 1.052 3.368 -1.067 - 6CAP C93 185 1.281 3.378 -0.966 - 6CAP O10 186 1.081 3.402 -0.819 - 6CAP C94 187 1.131 3.397 -0.694 - 6CAP O11 188 1.240 3.348 -0.663 - 6CAP H80 189 1.186 3.158 -0.828 - 6CAP H81 190 1.163 3.124 -0.999 - 6CAP H82 191 1.024 3.160 -0.890 - 6CAP H83 192 0.947 3.339 -1.058 - 6CAP H84 193 1.089 3.330 -1.163 - 6CAP H85 194 1.054 3.478 -1.065 - 6CAP H86 195 1.280 3.485 -0.987 - 6CAP H87 196 1.345 3.350 -0.883 - 6CAP H88 197 1.317 3.328 -1.057 - 4.36227 4.36227 4.36227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36000.0 - 197 - 1TET C1 1 1.536 2.532 0.217 - 1TET O1 2 1.547 2.601 0.118 - 1TET C2 3 1.404 2.541 0.285 - 1TET C3 4 1.367 2.446 0.389 - 1TET C4 5 1.238 2.456 0.445 - 1TET C5 6 1.145 2.547 0.408 - 1TET C6 7 1.011 2.542 0.463 - 1TET C7 8 0.940 2.655 0.503 - 1TET C8 9 0.806 2.635 0.548 - 1TET C9 10 0.752 2.511 0.566 - 1TET O2 11 0.620 2.510 0.615 - 1TET C10 12 0.550 2.387 0.610 - 1TET C11 13 0.823 2.401 0.517 - 1TET C12 14 0.952 2.416 0.467 - 1TET C13 15 0.999 2.793 0.515 - 1TET C14 16 0.931 2.903 0.456 - 1TET C15 17 0.984 3.027 0.479 - 1TET C16 18 1.099 3.046 0.556 - 1TET C17 19 1.175 2.936 0.604 - 1TET C18 20 1.115 2.807 0.584 - 1TET C19 21 1.312 2.959 0.669 - 1TET N1 22 1.417 2.923 0.577 - 1TET C20 23 1.323 2.874 0.798 - 1TET C21 24 1.189 2.644 0.312 - 1TET C22 25 1.310 2.638 0.255 - 1TET H1 26 1.433 2.372 0.432 - 1TET H2 27 1.219 2.381 0.521 - 1TET H3 28 0.747 2.722 0.576 - 1TET H4 29 0.452 2.414 0.649 - 1TET H5 30 0.600 2.302 0.656 - 1TET H6 31 0.531 2.359 0.506 - 1TET H7 32 0.791 2.298 0.511 - 1TET H8 33 1.005 2.331 0.424 - 1TET H9 34 0.844 2.892 0.393 - 1TET H10 35 0.934 3.110 0.430 - 1TET H11 36 1.136 3.145 0.574 - 1TET H12 37 1.159 2.718 0.630 - 1TET H13 38 1.318 3.064 0.698 - 1TET H14 39 1.435 2.828 0.541 - 1TET H15 40 1.321 2.769 0.765 - 1TET H16 41 1.241 2.885 0.868 - 1TET H17 42 1.419 2.891 0.846 - 1TET H18 43 1.121 2.722 0.281 - 1TET H19 44 1.324 2.718 0.182 - 2TET C23 45 1.531 2.998 0.566 - 2TET O3 46 1.538 3.113 0.604 - 2TET C24 47 1.658 2.925 0.525 - 2TET C25 48 1.670 2.850 0.404 - 2TET C26 49 1.789 2.790 0.368 - 2TET C27 50 1.911 2.820 0.438 - 2TET C28 51 2.046 2.768 0.392 - 2TET C29 52 2.075 2.761 0.252 - 2TET C30 53 2.193 2.689 0.222 - 2TET C31 54 2.283 2.642 0.313 - 2TET O4 55 2.400 2.578 0.265 - 2TET C32 56 2.518 2.589 0.347 - 2TET C33 57 2.252 2.661 0.451 - 2TET C34 58 2.137 2.721 0.485 - 2TET C35 59 1.993 2.818 0.139 - 2TET C36 60 1.963 2.957 0.140 - 2TET C37 61 1.883 3.005 0.038 - 2TET C38 62 1.834 2.920 -0.060 - 2TET C39 63 1.869 2.784 -0.068 - 2TET C40 64 1.946 2.741 0.038 - 2TET C41 65 1.816 2.703 -0.186 - 2TET N2 66 1.676 2.672 -0.177 - 2TET C42 67 1.887 2.568 -0.193 - 2TET C43 68 1.898 2.894 0.553 - 2TET C44 69 1.774 2.942 0.599 - 2TET H20 70 1.589 2.842 0.333 - 2TET H21 71 1.794 2.726 0.280 - 2TET H22 72 2.227 2.674 0.120 - 2TET H23 73 2.516 2.516 0.429 - 2TET H24 74 2.517 2.688 0.391 - 2TET H25 75 2.604 2.558 0.286 - 2TET H26 76 2.324 2.630 0.526 - 2TET H27 77 2.112 2.732 0.590 - 2TET H28 78 2.003 3.021 0.217 - 2TET H29 79 1.846 3.107 0.032 - 2TET H30 80 1.775 2.959 -0.142 - 2TET H31 81 1.984 2.639 0.045 - 2TET H32 82 1.836 2.752 -0.281 - 2TET H33 83 1.637 2.677 -0.083 - 2TET H34 84 1.983 2.596 -0.236 - 2TET H35 85 1.836 2.503 -0.265 - 2TET H36 86 1.889 2.507 -0.102 - 2TET H37 87 1.990 2.924 0.602 - 2TET H38 88 1.757 2.980 0.699 - 3TET C45 89 1.599 2.652 -0.294 - 3TET O5 90 1.652 2.634 -0.396 - 3TET C46 91 1.453 2.662 -0.286 - 3TET C47 92 1.378 2.676 -0.169 - 3TET C48 93 1.236 2.680 -0.171 - 3TET C49 94 1.168 2.677 -0.296 - 3TET C50 95 1.024 2.698 -0.294 - 3TET C51 96 0.967 2.806 -0.367 - 3TET C52 97 0.823 2.802 -0.383 - 3TET C53 98 0.745 2.698 -0.330 - 3TET O6 99 0.608 2.691 -0.351 - 3TET C54 100 0.531 2.602 -0.275 - 3TET C55 101 0.813 2.603 -0.249 - 3TET C56 102 0.948 2.604 -0.230 - 3TET C57 103 1.036 2.907 -0.446 - 3TET C58 104 0.987 2.944 -0.574 - 3TET C59 105 1.046 3.047 -0.648 - 3TET C60 106 1.147 3.121 -0.597 - 3TET C61 107 1.201 3.089 -0.469 - 3TET C62 108 1.151 2.970 -0.399 - 3TET C63 109 1.316 3.160 -0.414 - 3TET N3 110 1.343 3.295 -0.476 - 3TET C64 111 1.437 3.068 -0.448 - 3TET C65 112 1.240 2.660 -0.411 - 3TET C66 113 1.380 2.657 -0.409 - 3TET H39 114 1.428 2.682 -0.074 - 3TET H40 115 1.174 2.692 -0.082 - 3TET H41 116 0.765 2.878 -0.433 - 3TET H42 117 0.538 2.494 -0.295 - 3TET H43 118 0.428 2.636 -0.288 - 3TET H44 119 0.554 2.620 -0.170 - 3TET H45 120 0.767 2.518 -0.201 - 3TET H46 121 0.990 2.521 -0.173 - 3TET H47 122 0.900 2.894 -0.613 - 3TET H48 123 1.017 3.058 -0.752 - 3TET H49 124 1.192 3.191 -0.667 - 3TET H50 125 1.186 2.943 -0.301 - 3TET H51 126 1.307 3.168 -0.306 - 3TET H52 127 1.421 3.305 -0.541 - 3TET H53 128 1.414 2.971 -0.404 - 3TET H54 129 1.528 3.104 -0.399 - 3TET H55 130 1.446 3.060 -0.558 - 3TET H56 131 1.185 2.658 -0.504 - 3TET H57 132 1.431 2.642 -0.503 - 4TET C67 133 1.293 3.415 -0.431 - 4TET O7 134 1.220 3.417 -0.331 - 4TET C68 135 1.336 3.538 -0.498 - 4TET C69 136 1.339 3.657 -0.423 - 4TET C70 137 1.374 3.775 -0.478 - 4TET C71 138 1.413 3.796 -0.613 - 4TET C72 139 1.439 3.932 -0.663 - 4TET C73 140 1.548 3.972 -0.734 - 4TET C74 141 1.559 4.099 -0.780 - 4TET C75 142 1.455 4.196 -0.751 - 4TET O8 143 1.463 4.325 -0.808 - 4TET C76 144 1.432 4.428 -0.706 - 4TET C77 145 1.346 4.153 -0.682 - 4TET C78 146 1.337 4.025 -0.640 - 4TET C79 147 1.669 3.885 -0.768 - 4TET C80 148 1.730 3.893 -0.894 - 4TET C81 149 1.836 3.812 -0.934 - 4TET C82 150 1.882 3.714 -0.848 - 4TET C83 151 1.828 3.704 -0.720 - 4TET C84 152 1.720 3.789 -0.681 - 4TET C85 153 1.877 3.585 -0.635 - 4TET N4 154 1.752 3.512 -0.600 - 4TET C86 155 1.956 3.630 -0.513 - 4TET C87 156 1.417 3.674 -0.690 - 4TET C88 157 1.379 3.547 -0.634 - 4TET H58 158 1.305 3.647 -0.320 - 4TET H59 159 1.372 3.859 -0.410 - 4TET H60 160 1.641 4.144 -0.834 - 4TET H61 161 1.337 4.420 -0.654 - 4TET H62 162 1.446 4.528 -0.749 - 4TET H63 163 1.504 4.421 -0.624 - 4TET H64 164 1.264 4.219 -0.656 - 4TET H65 165 1.254 3.987 -0.581 - 4TET H66 166 1.689 3.954 -0.974 - 4TET H67 167 1.883 3.822 -1.032 - 4TET H68 168 1.967 3.651 -0.869 - 4TET H69 169 1.671 3.782 -0.585 - 4TET H70 170 1.947 3.528 -0.698 - 4TET H71 171 1.678 3.565 -0.553 - 4TET H72 172 1.999 3.539 -0.468 - 4TET H73 173 1.882 3.680 -0.449 - 4TET H74 174 2.033 3.703 -0.534 - 4TET H75 175 1.440 3.683 -0.796 - 4TET H76 176 1.389 3.454 -0.689 - 5CAP C89 177 1.748 2.409 0.179 - 5CAP O9 178 1.635 2.453 0.264 - 5CAP H77 179 1.719 2.416 0.073 - 5CAP H78 180 1.762 2.303 0.199 - 5CAP H79 181 1.844 2.456 0.203 - 6CAP C90 182 1.813 3.101 -0.596 - 6CAP C91 183 1.815 3.177 -0.731 - 6CAP C92 184 1.692 3.126 -0.810 - 6CAP C93 185 1.948 3.138 -0.803 - 6CAP O10 186 1.822 3.320 -0.698 - 6CAP C94 187 1.732 3.383 -0.624 - 6CAP O11 188 1.621 3.339 -0.576 - 6CAP H80 189 1.889 3.144 -0.531 - 6CAP H81 190 1.841 2.997 -0.603 - 6CAP H82 191 1.718 3.109 -0.543 - 6CAP H83 192 1.700 3.018 -0.827 - 6CAP H84 193 1.694 3.178 -0.905 - 6CAP H85 194 1.603 3.152 -0.752 - 6CAP H86 195 2.029 3.185 -0.747 - 6CAP H87 196 1.963 3.030 -0.812 - 6CAP H88 197 1.953 3.180 -0.904 - 4.36619 4.36619 4.36619 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38000.0 - 197 - 1TET C1 1 1.148 2.712 0.979 - 1TET O1 2 1.195 2.824 1.005 - 1TET C2 3 1.086 2.693 0.850 - 1TET C3 4 1.034 2.802 0.773 - 1TET C4 5 0.967 2.768 0.650 - 1TET C5 6 0.947 2.636 0.610 - 1TET C6 7 0.896 2.607 0.478 - 1TET C7 8 0.950 2.518 0.387 - 1TET C8 9 0.879 2.491 0.267 - 1TET C9 10 0.755 2.552 0.239 - 1TET O2 11 0.694 2.513 0.118 - 1TET C10 12 0.589 2.601 0.082 - 1TET C11 13 0.697 2.633 0.336 - 1TET C12 14 0.770 2.665 0.448 - 1TET C13 15 1.093 2.466 0.393 - 1TET C14 16 1.125 2.337 0.343 - 1TET C15 17 1.258 2.294 0.356 - 1TET C16 18 1.367 2.371 0.403 - 1TET C17 19 1.336 2.502 0.440 - 1TET C18 20 1.200 2.547 0.426 - 1TET C19 21 1.434 2.606 0.493 - 1TET N1 22 1.572 2.568 0.459 - 1TET C20 23 1.423 2.605 0.646 - 1TET C21 24 0.997 2.534 0.691 - 1TET C22 25 1.069 2.563 0.807 - 1TET H1 26 1.060 2.904 0.802 - 1TET H2 27 0.934 2.845 0.581 - 1TET H3 28 0.926 2.432 0.188 - 1TET H4 29 0.571 2.589 -0.026 - 1TET H5 30 0.626 2.703 0.082 - 1TET H6 31 0.494 2.590 0.135 - 1TET H7 32 0.598 2.677 0.332 - 1TET H8 33 0.716 2.725 0.520 - 1TET H9 34 1.051 2.267 0.304 - 1TET H10 35 1.279 2.198 0.309 - 1TET H11 36 1.468 2.336 0.386 - 1TET H12 37 1.174 2.651 0.449 - 1TET H13 38 1.409 2.706 0.457 - 1TET H14 39 1.621 2.502 0.519 - 1TET H15 40 1.324 2.635 0.680 - 1TET H16 41 1.493 2.680 0.685 - 1TET H17 42 1.448 2.506 0.686 - 1TET H18 43 0.983 2.432 0.659 - 1TET H19 44 1.118 2.474 0.847 - 2TET C23 45 1.618 2.583 0.328 - 2TET O3 46 1.554 2.654 0.253 - 2TET C24 47 1.754 2.533 0.276 - 2TET C25 48 1.778 2.511 0.134 - 2TET C26 49 1.898 2.456 0.097 - 2TET C27 50 2.002 2.449 0.179 - 2TET C28 51 2.130 2.385 0.136 - 2TET C29 52 2.254 2.450 0.173 - 2TET C30 53 2.373 2.382 0.151 - 2TET C31 54 2.377 2.259 0.095 - 2TET O4 55 2.500 2.210 0.070 - 2TET C32 56 2.511 2.085 0.000 - 2TET C33 57 2.261 2.191 0.061 - 2TET C34 58 2.135 2.261 0.075 - 2TET C35 59 2.275 2.592 0.219 - 2TET C36 60 2.369 2.618 0.326 - 2TET C37 61 2.404 2.754 0.352 - 2TET C38 62 2.348 2.860 0.284 - 2TET C39 63 2.247 2.834 0.191 - 2TET C40 64 2.209 2.703 0.165 - 2TET C41 65 2.184 2.953 0.120 - 2TET N2 66 2.039 2.951 0.126 - 2TET C42 67 2.218 2.955 -0.027 - 2TET C43 68 1.988 2.477 0.312 - 2TET C44 69 1.867 2.526 0.364 - 2TET H20 70 1.704 2.536 0.058 - 2TET H21 71 1.919 2.429 -0.006 - 2TET H22 72 2.469 2.430 0.172 - 2TET H23 73 2.438 2.075 -0.080 - 2TET H24 74 2.507 2.003 0.072 - 2TET H25 75 2.612 2.071 -0.040 - 2TET H26 76 2.253 2.089 0.026 - 2TET H27 77 2.051 2.197 0.053 - 2TET H28 78 2.422 2.537 0.373 - 2TET H29 79 2.480 2.777 0.424 - 2TET H30 80 2.382 2.960 0.306 - 2TET H31 81 2.139 2.684 0.084 - 2TET H32 82 2.215 3.044 0.172 - 2TET H33 83 2.003 2.857 0.141 - 2TET H34 84 2.325 2.971 -0.037 - 2TET H35 85 2.168 3.033 -0.085 - 2TET H36 86 2.200 2.861 -0.080 - 2TET H37 87 2.068 2.452 0.381 - 2TET H38 88 1.857 2.545 0.470 - 3TET C45 89 1.959 3.061 0.090 - 3TET O5 90 2.009 3.169 0.064 - 3TET C46 91 1.812 3.045 0.073 - 3TET C47 92 1.728 3.153 0.068 - 3TET C48 93 1.589 3.135 0.069 - 3TET C49 94 1.525 3.015 0.066 - 3TET C50 95 1.376 2.991 0.065 - 3TET C51 96 1.285 3.050 -0.027 - 3TET C52 97 1.148 3.033 0.004 - 3TET C53 98 1.105 2.956 0.109 - 3TET O6 99 0.969 2.943 0.128 - 3TET C54 100 0.914 2.874 0.241 - 3TET C55 101 1.194 2.902 0.195 - 3TET C56 102 1.330 2.914 0.174 - 3TET C57 103 1.326 3.130 -0.144 - 3TET C58 104 1.431 3.085 -0.227 - 3TET C59 105 1.477 3.160 -0.334 - 3TET C60 106 1.411 3.279 -0.363 - 3TET C61 107 1.309 3.330 -0.282 - 3TET C62 108 1.271 3.253 -0.171 - 3TET C63 109 1.253 3.466 -0.307 - 3TET N3 110 1.239 3.494 -0.451 - 3TET C64 111 1.341 3.571 -0.249 - 3TET C65 112 1.610 2.897 0.069 - 3TET C66 113 1.749 2.919 0.071 - 3TET H39 114 1.768 3.252 0.063 - 3TET H40 115 1.519 3.218 0.073 - 3TET H41 116 1.073 3.081 -0.060 - 3TET H42 117 0.812 2.910 0.261 - 3TET H43 118 0.977 2.878 0.331 - 3TET H44 119 0.905 2.770 0.208 - 3TET H45 120 1.161 2.834 0.272 - 3TET H46 121 1.395 2.868 0.247 - 3TET H47 122 1.474 2.986 -0.213 - 3TET H48 123 1.560 3.124 -0.393 - 3TET H49 124 1.440 3.337 -0.450 - 3TET H50 125 1.187 3.289 -0.111 - 3TET H51 126 1.153 3.468 -0.263 - 3TET H52 127 1.317 3.538 -0.499 - 3TET H53 128 1.302 3.672 -0.267 - 3TET H54 129 1.441 3.568 -0.293 - 3TET H55 130 1.344 3.558 -0.141 - 3TET H56 131 1.560 2.800 0.070 - 3TET H57 132 1.802 2.825 0.074 - 4TET C67 133 1.120 3.491 -0.522 - 4TET O7 134 1.018 3.466 -0.460 - 4TET C68 135 1.117 3.506 -0.670 - 4TET C69 136 1.007 3.565 -0.733 - 4TET C70 137 1.009 3.576 -0.872 - 4TET C71 138 1.107 3.520 -0.951 - 4TET C72 139 1.097 3.522 -1.097 - 4TET C73 140 1.205 3.564 -1.179 - 4TET C74 141 1.195 3.543 -1.320 - 4TET C75 142 1.072 3.496 -1.384 - 4TET O8 143 1.052 3.484 -1.520 - 4TET C76 144 1.167 3.502 -1.604 - 4TET C77 145 0.964 3.467 -1.297 - 4TET C78 146 0.979 3.474 -1.158 - 4TET C79 147 1.329 3.630 -1.125 - 4TET C80 148 1.458 3.596 -1.173 - 4TET C81 149 1.569 3.663 -1.128 - 4TET C82 150 1.557 3.764 -1.041 - 4TET C83 151 1.433 3.793 -0.980 - 4TET C84 152 1.319 3.730 -1.023 - 4TET C85 153 1.418 3.895 -0.863 - 4TET N4 154 1.368 3.811 -0.750 - 4TET C86 155 1.320 4.006 -0.902 - 4TET C87 156 1.213 3.460 -0.890 - 4TET C88 157 1.222 3.451 -0.749 - 4TET H58 158 0.917 3.595 -0.679 - 4TET H59 159 0.929 3.623 -0.927 - 4TET H60 160 1.276 3.579 -1.382 - 4TET H61 161 1.138 3.488 -1.708 - 4TET H62 162 1.245 3.430 -1.578 - 4TET H63 163 1.204 3.605 -1.598 - 4TET H64 164 0.871 3.426 -1.336 - 4TET H65 165 0.895 3.438 -1.100 - 4TET H66 166 1.480 3.524 -1.251 - 4TET H67 167 1.671 3.634 -1.149 - 4TET H68 168 1.647 3.811 -1.004 - 4TET H69 169 1.225 3.748 -0.971 - 4TET H70 170 1.518 3.930 -0.842 - 4TET H71 171 1.314 3.733 -0.785 - 4TET H72 172 1.216 3.971 -0.899 - 4TET H73 173 1.341 4.040 -1.004 - 4TET H74 174 1.330 4.081 -0.822 - 4TET H75 175 1.294 3.429 -0.955 - 4TET H76 176 1.306 3.408 -0.697 - 5CAP C89 177 1.196 2.623 1.189 - 5CAP O9 178 1.156 2.607 1.058 - 5CAP H77 179 1.295 2.670 1.198 - 5CAP H78 180 1.199 2.528 1.242 - 5CAP H79 181 1.122 2.676 1.248 - 6CAP C90 182 1.708 3.710 -0.456 - 6CAP C91 183 1.692 3.765 -0.597 - 6CAP C92 184 1.716 3.648 -0.704 - 6CAP C93 185 1.792 3.874 -0.626 - 6CAP O10 186 1.572 3.829 -0.631 - 6CAP C94 187 1.460 3.764 -0.655 - 6CAP O11 188 1.422 3.658 -0.598 - 6CAP H80 189 1.654 3.615 -0.448 - 6CAP H81 190 1.679 3.775 -0.375 - 6CAP H82 191 1.814 3.684 -0.446 - 6CAP H83 192 1.795 3.581 -0.667 - 6CAP H84 193 1.754 3.690 -0.798 - 6CAP H85 194 1.627 3.590 -0.726 - 6CAP H86 195 1.893 3.836 -0.607 - 6CAP H87 196 1.784 3.910 -0.729 - 6CAP H88 197 1.785 3.958 -0.557 - 4.36031 4.36031 4.36031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40000.0 - 197 - 1TET C1 1 1.497 2.963 0.530 - 1TET O1 2 1.580 2.886 0.488 - 1TET C2 3 1.358 2.922 0.535 - 1TET C3 4 1.259 3.014 0.578 - 1TET C4 5 1.123 2.977 0.589 - 1TET C5 6 1.083 2.842 0.564 - 1TET C6 7 0.940 2.795 0.577 - 1TET C7 8 0.871 2.723 0.479 - 1TET C8 9 0.739 2.670 0.515 - 1TET C9 10 0.674 2.710 0.629 - 1TET O2 11 0.548 2.670 0.667 - 1TET C10 12 0.448 2.636 0.570 - 1TET C11 13 0.742 2.805 0.714 - 1TET C12 14 0.872 2.834 0.694 - 1TET C13 15 0.925 2.676 0.344 - 1TET C14 16 0.928 2.541 0.310 - 1TET C15 17 0.965 2.496 0.182 - 1TET C16 18 1.028 2.586 0.099 - 1TET C17 19 1.028 2.729 0.132 - 1TET C18 20 0.976 2.766 0.253 - 1TET C19 21 1.085 2.824 0.036 - 1TET N1 22 1.228 2.813 0.039 - 1TET C20 23 1.042 2.970 0.054 - 1TET C21 24 1.186 2.751 0.526 - 1TET C22 25 1.315 2.790 0.510 - 1TET H1 26 1.288 3.118 0.591 - 1TET H2 27 1.051 3.054 0.617 - 1TET H3 28 0.687 2.597 0.455 - 1TET H4 29 0.425 2.719 0.503 - 1TET H5 30 0.355 2.614 0.623 - 1TET H6 31 0.481 2.542 0.524 - 1TET H7 32 0.690 2.841 0.803 - 1TET H8 33 0.914 2.897 0.772 - 1TET H9 34 0.889 2.463 0.377 - 1TET H10 35 0.958 2.391 0.151 - 1TET H11 36 1.047 2.542 0.001 - 1TET H12 37 0.972 2.869 0.288 - 1TET H13 38 1.045 2.790 -0.061 - 1TET H14 39 1.270 2.759 0.115 - 1TET H15 40 1.085 3.037 -0.019 - 1TET H16 41 1.067 3.007 0.153 - 1TET H17 42 0.933 2.978 0.059 - 1TET H18 43 1.146 2.650 0.514 - 1TET H19 44 1.385 2.711 0.486 - 2TET C23 45 1.308 2.859 -0.068 - 2TET O3 46 1.254 2.898 -0.173 - 2TET C24 47 1.451 2.881 -0.049 - 2TET C25 48 1.507 2.853 0.077 - 2TET C26 49 1.641 2.877 0.101 - 2TET C27 50 1.724 2.929 -0.003 - 2TET C28 51 1.854 2.978 0.029 - 2TET C29 52 1.980 2.961 -0.046 - 2TET C30 53 2.102 3.004 0.007 - 2TET C31 54 2.109 3.072 0.130 - 2TET O4 55 2.229 3.107 0.177 - 2TET C32 56 2.238 3.106 0.318 - 2TET C33 57 1.988 3.104 0.191 - 2TET C34 58 1.865 3.060 0.144 - 2TET C35 59 1.982 2.872 -0.163 - 2TET C36 60 2.045 2.922 -0.275 - 2TET C37 61 2.065 2.852 -0.390 - 2TET C38 62 2.027 2.719 -0.382 - 2TET C39 63 1.956 2.660 -0.276 - 2TET C40 64 1.925 2.741 -0.164 - 2TET C41 65 1.925 2.518 -0.279 - 2TET N2 66 1.785 2.494 -0.248 - 2TET C42 67 2.003 2.441 -0.171 - 2TET C43 68 1.669 2.946 -0.136 - 2TET C44 69 1.536 2.922 -0.150 - 2TET H20 70 1.453 2.814 0.162 - 2TET H21 71 1.681 2.849 0.197 - 2TET H22 72 2.194 2.978 -0.044 - 2TET H23 73 2.165 3.035 0.359 - 2TET H24 74 2.209 3.205 0.355 - 2TET H25 75 2.338 3.083 0.354 - 2TET H26 76 1.978 3.166 0.280 - 2TET H27 77 1.781 3.081 0.209 - 2TET H28 78 2.077 3.026 -0.267 - 2TET H29 79 2.100 2.896 -0.483 - 2TET H30 80 2.041 2.654 -0.469 - 2TET H31 81 1.882 2.699 -0.074 - 2TET H32 82 1.953 2.481 -0.378 - 2TET H33 83 1.728 2.578 -0.249 - 2TET H34 84 2.106 2.475 -0.167 - 2TET H35 85 1.997 2.333 -0.181 - 2TET H36 86 1.969 2.474 -0.072 - 2TET H37 87 1.733 2.970 -0.221 - 2TET H38 88 1.495 2.927 -0.251 - 3TET C45 89 1.713 2.381 -0.269 - 3TET O5 90 1.780 2.285 -0.310 - 3TET C46 91 1.568 2.385 -0.267 - 3TET C47 92 1.501 2.505 -0.259 - 3TET C48 93 1.361 2.504 -0.247 - 3TET C49 94 1.278 2.393 -0.245 - 3TET C50 95 1.134 2.393 -0.226 - 3TET C51 96 1.055 2.502 -0.275 - 3TET C52 97 0.920 2.506 -0.245 - 3TET C53 98 0.859 2.408 -0.162 - 3TET O6 99 0.717 2.416 -0.155 - 3TET C54 100 0.661 2.412 -0.022 - 3TET C55 101 0.934 2.307 -0.109 - 3TET C56 102 1.073 2.296 -0.143 - 3TET C57 103 1.098 2.612 -0.370 - 3TET C58 104 1.190 2.584 -0.469 - 3TET C59 105 1.238 2.679 -0.556 - 3TET C60 106 1.185 2.808 -0.554 - 3TET C61 107 1.088 2.843 -0.456 - 3TET C62 108 1.052 2.743 -0.365 - 3TET C63 109 1.044 2.989 -0.433 - 3TET N3 110 1.163 3.066 -0.385 - 3TET C64 111 0.927 3.007 -0.332 - 3TET C65 112 1.351 2.274 -0.271 - 3TET C66 113 1.494 2.270 -0.274 - 3TET H39 114 1.549 2.603 -0.266 - 3TET H40 115 1.317 2.599 -0.221 - 3TET H41 116 0.848 2.573 -0.294 - 3TET H42 117 0.558 2.373 -0.025 - 3TET H43 118 0.661 2.513 0.019 - 3TET H44 119 0.725 2.353 0.044 - 3TET H45 120 0.887 2.239 -0.039 - 3TET H46 121 1.134 2.216 -0.102 - 3TET H47 122 1.225 2.481 -0.479 - 3TET H48 123 1.309 2.656 -0.635 - 3TET H49 124 1.216 2.882 -0.627 - 3TET H50 125 0.989 2.761 -0.278 - 3TET H51 126 1.007 3.030 -0.528 - 3TET H52 127 1.201 3.022 -0.301 - 3TET H53 128 0.847 2.938 -0.360 - 3TET H54 129 0.879 3.104 -0.348 - 3TET H55 130 0.952 2.998 -0.226 - 3TET H56 131 1.309 2.173 -0.279 - 3TET H57 132 1.540 2.173 -0.290 - 4TET C67 133 1.248 3.146 -0.468 - 4TET O7 134 1.224 3.162 -0.587 - 4TET C68 135 1.361 3.218 -0.411 - 4TET C69 136 1.458 3.287 -0.482 - 4TET C70 137 1.565 3.349 -0.415 - 4TET C71 138 1.585 3.345 -0.281 - 4TET C72 139 1.705 3.406 -0.221 - 4TET C73 140 1.737 3.544 -0.229 - 4TET C74 141 1.859 3.589 -0.163 - 4TET C75 142 1.944 3.506 -0.097 - 4TET O8 143 2.057 3.561 -0.047 - 4TET C76 144 2.122 3.479 0.053 - 4TET C77 145 1.906 3.374 -0.080 - 4TET C78 146 1.785 3.324 -0.140 - 4TET C79 147 1.661 3.641 -0.301 - 4TET C80 148 1.520 3.650 -0.272 - 4TET C81 149 1.447 3.748 -0.334 - 4TET C82 150 1.500 3.830 -0.432 - 4TET C83 151 1.640 3.822 -0.467 - 4TET C84 152 1.719 3.731 -0.396 - 4TET C85 153 1.697 3.925 -0.568 - 4TET N4 154 1.800 3.864 -0.644 - 4TET C86 155 1.753 4.043 -0.489 - 4TET C87 156 1.496 3.274 -0.208 - 4TET C88 157 1.382 3.216 -0.267 - 4TET H58 158 1.440 3.294 -0.589 - 4TET H59 159 1.638 3.403 -0.473 - 4TET H60 160 1.886 3.692 -0.182 - 4TET H61 161 2.055 3.455 0.135 - 4TET H62 162 2.211 3.534 0.086 - 4TET H63 163 2.154 3.386 0.004 - 4TET H64 164 1.972 3.310 -0.022 - 4TET H65 165 1.773 3.218 -0.124 - 4TET H66 166 1.478 3.575 -0.205 - 4TET H67 167 1.344 3.763 -0.305 - 4TET H68 168 1.435 3.902 -0.480 - 4TET H69 169 1.825 3.720 -0.416 - 4TET H70 170 1.617 3.955 -0.639 - 4TET H71 171 1.867 3.807 -0.594 - 4TET H72 172 1.795 4.113 -0.562 - 4TET H73 173 1.827 4.005 -0.418 - 4TET H74 174 1.675 4.098 -0.436 - 4TET H75 175 1.511 3.276 -0.100 - 4TET H76 176 1.312 3.165 -0.201 - 5CAP C89 177 1.648 3.157 0.515 - 5CAP O9 178 1.524 3.093 0.565 - 5CAP H77 179 1.650 3.148 0.406 - 5CAP H78 180 1.738 3.114 0.560 - 5CAP H79 181 1.650 3.262 0.547 - 6CAP C90 182 2.034 4.037 -0.938 - 6CAP C91 183 2.019 3.885 -0.938 - 6CAP C92 184 2.156 3.828 -0.925 - 6CAP C93 185 1.941 3.844 -1.058 - 6CAP O10 186 1.951 3.837 -0.823 - 6CAP C94 187 1.836 3.902 -0.772 - 6CAP O11 188 1.770 3.987 -0.831 - 6CAP H80 189 2.041 4.076 -0.835 - 6CAP H81 190 1.940 4.086 -0.967 - 6CAP H82 191 2.123 4.076 -0.988 - 6CAP H83 192 2.217 3.864 -1.008 - 6CAP H84 193 2.154 3.718 -0.927 - 6CAP H85 194 2.216 3.860 -0.838 - 6CAP H86 195 1.838 3.880 -1.043 - 6CAP H87 196 1.983 3.887 -1.149 - 6CAP H88 197 1.937 3.735 -1.061 - 4.35165 4.35165 4.35165 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42000.0 - 197 - 1TET C1 1 1.215 2.830 1.338 - 1TET O1 2 1.094 2.854 1.344 - 1TET C2 3 1.299 2.927 1.256 - 1TET C3 4 1.433 2.908 1.238 - 1TET C4 5 1.516 2.990 1.160 - 1TET C5 6 1.458 3.104 1.106 - 1TET C6 7 1.534 3.196 1.026 - 1TET C7 8 1.600 3.144 0.910 - 1TET C8 9 1.681 3.235 0.833 - 1TET C9 10 1.693 3.369 0.876 - 1TET O2 11 1.769 3.465 0.815 - 1TET C10 12 1.798 3.437 0.679 - 1TET C11 13 1.624 3.414 0.992 - 1TET C12 14 1.547 3.329 1.069 - 1TET C13 15 1.596 3.005 0.861 - 1TET C14 16 1.480 2.942 0.816 - 1TET C15 17 1.483 2.812 0.755 - 1TET C16 18 1.606 2.759 0.725 - 1TET C17 19 1.725 2.818 0.768 - 1TET C18 20 1.722 2.940 0.840 - 1TET C19 21 1.859 2.753 0.753 - 1TET N1 22 1.886 2.737 0.616 - 1TET C20 23 1.860 2.623 0.835 - 1TET C21 24 1.321 3.128 1.116 - 1TET C22 25 1.241 3.043 1.199 - 1TET H1 26 1.485 2.821 1.277 - 1TET H2 27 1.620 2.965 1.150 - 1TET H3 28 1.734 3.195 0.748 - 1TET H4 29 1.803 3.533 0.627 - 1TET H5 30 1.716 3.384 0.629 - 1TET H6 31 1.891 3.383 0.658 - 1TET H7 32 1.637 3.516 1.027 - 1TET H8 33 1.499 3.355 1.162 - 1TET H9 34 1.383 2.991 0.826 - 1TET H10 35 1.391 2.774 0.714 - 1TET H11 36 1.614 2.666 0.668 - 1TET H12 37 1.808 2.986 0.889 - 1TET H13 38 1.940 2.812 0.798 - 1TET H14 39 1.802 2.718 0.561 - 1TET H15 40 1.953 2.568 0.815 - 1TET H16 41 1.777 2.561 0.800 - 1TET H17 42 1.842 2.650 0.940 - 1TET H18 43 1.270 3.214 1.073 - 1TET H19 44 1.136 3.065 1.211 - 2TET C23 45 2.011 2.731 0.559 - 2TET O3 46 2.117 2.746 0.621 - 2TET C24 47 2.025 2.683 0.412 - 2TET C25 48 1.914 2.626 0.344 - 2TET C26 49 1.912 2.588 0.212 - 2TET C27 50 2.031 2.609 0.135 - 2TET C28 51 2.039 2.574 -0.008 - 2TET C29 52 1.933 2.586 -0.105 - 2TET C30 53 1.967 2.550 -0.239 - 2TET C31 54 2.090 2.492 -0.281 - 2TET O4 55 2.099 2.472 -0.415 - 2TET C32 56 2.205 2.384 -0.458 - 2TET C33 57 2.189 2.468 -0.184 - 2TET C34 58 2.160 2.508 -0.048 - 2TET C35 59 1.802 2.645 -0.077 - 2TET C36 60 1.787 2.770 -0.017 - 2TET C37 61 1.667 2.833 0.006 - 2TET C38 62 1.550 2.765 -0.034 - 2TET C39 63 1.556 2.640 -0.098 - 2TET C40 64 1.684 2.584 -0.126 - 2TET C41 65 1.430 2.568 -0.157 - 2TET N2 66 1.402 2.625 -0.289 - 2TET C42 67 1.299 2.575 -0.072 - 2TET C43 68 2.146 2.657 0.207 - 2TET C44 69 2.146 2.692 0.339 - 2TET H20 70 1.821 2.608 0.398 - 2TET H21 71 1.828 2.533 0.173 - 2TET H22 72 1.900 2.574 -0.321 - 2TET H23 73 2.201 2.290 -0.402 - 2TET H24 74 2.302 2.429 -0.436 - 2TET H25 75 2.198 2.358 -0.564 - 2TET H26 76 2.281 2.417 -0.209 - 2TET H27 77 2.225 2.468 0.028 - 2TET H28 78 1.875 2.819 0.026 - 2TET H29 79 1.670 2.928 0.059 - 2TET H30 80 1.459 2.814 0.000 - 2TET H31 81 1.699 2.492 -0.182 - 2TET H32 82 1.459 2.463 -0.166 - 2TET H33 83 1.412 2.727 -0.298 - 2TET H34 84 1.257 2.676 -0.076 - 2TET H35 85 1.332 2.559 0.032 - 2TET H36 86 1.228 2.498 -0.101 - 2TET H37 87 2.239 2.678 0.154 - 2TET H38 88 2.240 2.727 0.380 - 3TET C45 89 1.378 2.558 -0.402 - 3TET O5 90 1.368 2.441 -0.387 - 3TET C46 91 1.359 2.622 -0.532 - 3TET C47 92 1.382 2.758 -0.554 - 3TET C48 93 1.372 2.824 -0.679 - 3TET C49 94 1.344 2.743 -0.795 - 3TET C50 95 1.330 2.804 -0.930 - 3TET C51 96 1.418 2.905 -0.973 - 3TET C52 97 1.396 2.961 -1.101 - 3TET C53 98 1.292 2.917 -1.187 - 3TET O6 99 1.276 2.967 -1.313 - 3TET C54 100 1.357 3.078 -1.364 - 3TET C55 101 1.198 2.827 -1.139 - 3TET C56 102 1.220 2.770 -1.012 - 3TET C57 103 1.538 2.950 -0.907 - 3TET C58 104 1.641 2.863 -0.859 - 3TET C59 105 1.765 2.927 -0.808 - 3TET C60 106 1.775 3.062 -0.798 - 3TET C61 107 1.671 3.143 -0.832 - 3TET C62 108 1.552 3.088 -0.889 - 3TET C63 109 1.678 3.297 -0.821 - 3TET N3 110 1.575 3.339 -0.721 - 3TET C64 111 1.661 3.368 -0.955 - 3TET C65 112 1.313 2.611 -0.774 - 3TET C66 113 1.318 2.555 -0.647 - 3TET H39 114 1.428 2.809 -0.470 - 3TET H40 115 1.389 2.930 -0.686 - 3TET H41 116 1.477 3.028 -1.130 - 3TET H42 117 1.463 3.075 -1.336 - 3TET H43 118 1.316 3.176 -1.336 - 3TET H44 119 1.352 3.081 -1.474 - 3TET H45 120 1.115 2.794 -1.201 - 3TET H46 121 1.147 2.697 -0.980 - 3TET H47 122 1.651 2.754 -0.855 - 3TET H48 123 1.848 2.868 -0.770 - 3TET H49 124 1.869 3.096 -0.756 - 3TET H50 125 1.467 3.146 -0.923 - 3TET H51 126 1.776 3.330 -0.786 - 3TET H52 127 1.481 3.305 -0.744 - 3TET H53 128 1.755 3.351 -1.009 - 3TET H54 129 1.655 3.477 -0.961 - 3TET H55 130 1.580 3.319 -1.009 - 3TET H56 131 1.284 2.544 -0.855 - 3TET H57 132 1.293 2.449 -0.640 - 4TET C67 133 1.593 3.434 -0.621 - 4TET O7 134 1.697 3.508 -0.630 - 4TET C68 135 1.498 3.443 -0.513 - 4TET C69 136 1.499 3.555 -0.428 - 4TET C70 137 1.404 3.566 -0.327 - 4TET C71 138 1.302 3.465 -0.309 - 4TET C72 139 1.202 3.475 -0.203 - 4TET C73 140 1.060 3.450 -0.221 - 4TET C74 141 0.975 3.468 -0.117 - 4TET C75 142 1.014 3.515 0.006 - 4TET O8 143 0.906 3.532 0.093 - 4TET C76 144 0.948 3.581 0.223 - 4TET C77 145 1.155 3.539 0.030 - 4TET C78 146 1.245 3.513 -0.071 - 4TET C79 147 0.991 3.422 -0.351 - 4TET C80 148 0.897 3.320 -0.371 - 4TET C81 149 0.856 3.291 -0.504 - 4TET C82 150 0.899 3.369 -0.610 - 4TET C83 151 0.983 3.477 -0.592 - 4TET C84 152 1.024 3.500 -0.461 - 4TET C85 153 1.044 3.560 -0.709 - 4TET N4 154 1.169 3.495 -0.727 - 4TET C86 155 1.068 3.702 -0.674 - 4TET C87 156 1.306 3.358 -0.398 - 4TET C88 157 1.396 3.351 -0.499 - 4TET H58 158 1.562 3.643 -0.442 - 4TET H59 159 1.408 3.659 -0.271 - 4TET H60 160 0.868 3.455 -0.135 - 4TET H61 161 0.998 3.493 0.265 - 4TET H62 162 0.857 3.601 0.278 - 4TET H63 163 1.008 3.673 0.221 - 4TET H64 164 1.187 3.567 0.130 - 4TET H65 165 1.351 3.525 -0.055 - 4TET H66 166 0.845 3.274 -0.288 - 4TET H67 167 0.789 3.206 -0.510 - 4TET H68 168 0.843 3.351 -0.703 - 4TET H69 169 1.094 3.582 -0.449 - 4TET H70 170 0.974 3.556 -0.794 - 4TET H71 171 1.236 3.485 -0.651 - 4TET H72 172 1.080 3.764 -0.763 - 4TET H73 173 1.166 3.711 -0.626 - 4TET H74 174 1.001 3.756 -0.606 - 4TET H75 175 1.235 3.277 -0.387 - 4TET H76 176 1.380 3.266 -0.563 - 5CAP C89 177 1.201 2.641 1.475 - 5CAP O9 178 1.278 2.724 1.392 - 5CAP H77 179 1.149 2.697 1.552 - 5CAP H78 180 1.264 2.563 1.517 - 5CAP H79 181 1.123 2.586 1.421 - 6CAP C90 182 1.071 3.115 -0.908 - 6CAP C91 183 1.076 3.254 -0.984 - 6CAP C92 184 0.940 3.270 -1.053 - 6CAP C93 185 1.190 3.263 -1.084 - 6CAP O10 186 1.076 3.358 -0.887 - 6CAP C94 187 1.180 3.387 -0.805 - 6CAP O11 188 1.280 3.318 -0.780 - 6CAP H80 189 0.977 3.105 -0.855 - 6CAP H81 190 1.156 3.098 -0.840 - 6CAP H82 191 1.070 3.032 -0.981 - 6CAP H83 192 0.868 3.316 -0.985 - 6CAP H84 193 0.905 3.174 -1.092 - 6CAP H85 194 0.952 3.319 -1.150 - 6CAP H86 195 1.283 3.239 -1.034 - 6CAP H87 196 1.188 3.194 -1.170 - 6CAP H88 197 1.185 3.366 -1.119 - 4.35311 4.35311 4.35311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48000.0 - 197 - 1TET C1 1 0.935 2.887 0.634 - 1TET O1 2 1.022 2.964 0.666 - 1TET C2 3 0.969 2.743 0.629 - 1TET C3 4 1.100 2.695 0.652 - 1TET C4 5 1.135 2.557 0.655 - 1TET C5 6 1.036 2.460 0.633 - 1TET C6 7 1.063 2.314 0.617 - 1TET C7 8 1.138 2.247 0.708 - 1TET C8 9 1.161 2.111 0.682 - 1TET C9 10 1.113 2.040 0.573 - 1TET O2 11 1.131 1.907 0.567 - 1TET C10 12 1.054 1.829 0.471 - 1TET C11 13 1.037 2.115 0.480 - 1TET C12 14 1.017 2.250 0.501 - 1TET C13 15 1.202 2.303 0.831 - 1TET C14 16 1.130 2.396 0.908 - 1TET C15 17 1.190 2.448 1.025 - 1TET C16 18 1.319 2.398 1.066 - 1TET C17 19 1.391 2.301 0.993 - 1TET C18 20 1.329 2.259 0.870 - 1TET C19 21 1.523 2.252 1.043 - 1TET N1 22 1.628 2.307 0.952 - 1TET C20 23 1.523 2.098 1.039 - 1TET C21 24 0.908 2.502 0.607 - 1TET C22 25 0.871 2.646 0.610 - 1TET H1 26 1.171 2.776 0.665 - 1TET H2 27 1.240 2.526 0.658 - 1TET H3 28 1.222 2.054 0.751 - 1TET H4 29 0.946 1.839 0.481 - 1TET H5 30 1.078 1.722 0.478 - 1TET H6 31 1.078 1.863 0.369 - 1TET H7 32 1.008 2.087 0.379 - 1TET H8 33 0.959 2.313 0.436 - 1TET H9 34 1.028 2.424 0.884 - 1TET H10 35 1.152 2.523 1.094 - 1TET H11 36 1.362 2.437 1.157 - 1TET H12 37 1.378 2.183 0.811 - 1TET H13 38 1.542 2.288 1.144 - 1TET H14 39 1.649 2.254 0.868 - 1TET H15 40 1.622 2.051 1.053 - 1TET H16 41 1.469 2.058 0.954 - 1TET H17 42 1.465 2.066 1.127 - 1TET H18 43 0.837 2.423 0.587 - 1TET H19 44 0.769 2.676 0.592 - 2TET C23 45 1.698 2.429 0.970 - 2TET O3 46 1.666 2.492 1.068 - 2TET C24 47 1.786 2.496 0.872 - 2TET C25 48 1.805 2.440 0.744 - 2TET C26 49 1.884 2.513 0.653 - 2TET C27 50 1.945 2.636 0.683 - 2TET C28 51 2.036 2.693 0.580 - 2TET C29 52 1.999 2.728 0.449 - 2TET C30 53 2.090 2.782 0.358 - 2TET C31 54 2.220 2.817 0.394 - 2TET O4 55 2.315 2.870 0.310 - 2TET C32 56 2.264 2.952 0.207 - 2TET C33 57 2.258 2.787 0.526 - 2TET C34 58 2.172 2.728 0.619 - 2TET C35 59 1.858 2.720 0.410 - 2TET C36 60 1.752 2.757 0.490 - 2TET C37 61 1.622 2.756 0.439 - 2TET C38 62 1.596 2.712 0.310 - 2TET C39 63 1.697 2.668 0.228 - 2TET C40 64 1.826 2.681 0.277 - 2TET C41 65 1.670 2.637 0.080 - 2TET N2 66 1.584 2.738 0.021 - 2TET C42 67 1.616 2.489 0.061 - 2TET C43 68 1.932 2.687 0.806 - 2TET C44 69 1.852 2.614 0.904 - 2TET H20 70 1.763 2.346 0.709 - 2TET H21 71 1.891 2.465 0.556 - 2TET H22 72 2.059 2.808 0.257 - 2TET H23 73 2.349 3.010 0.168 - 2TET H24 74 2.196 3.020 0.258 - 2TET H25 75 2.208 2.902 0.128 - 2TET H26 76 2.358 2.806 0.563 - 2TET H27 77 2.216 2.707 0.715 - 2TET H28 78 1.772 2.803 0.587 - 2TET H29 79 1.538 2.797 0.494 - 2TET H30 80 1.490 2.718 0.288 - 2TET H31 81 1.911 2.673 0.209 - 2TET H32 82 1.765 2.648 0.026 - 2TET H33 83 1.488 2.721 -0.002 - 2TET H34 84 1.617 2.461 -0.045 - 2TET H35 85 1.518 2.468 0.102 - 2TET H36 86 1.686 2.430 0.121 - 2TET H37 87 1.978 2.779 0.843 - 2TET H38 88 1.842 2.653 1.005 - 3TET C45 89 1.623 2.859 -0.035 - 3TET O5 90 1.739 2.893 -0.018 - 3TET C46 91 1.523 2.935 -0.120 - 3TET C47 92 1.567 3.007 -0.233 - 3TET C48 93 1.472 3.081 -0.299 - 3TET C49 94 1.334 3.085 -0.260 - 3TET C50 95 1.240 3.176 -0.329 - 3TET C51 96 1.225 3.181 -0.472 - 3TET C52 97 1.147 3.281 -0.530 - 3TET C53 98 1.072 3.367 -0.451 - 3TET O6 99 0.992 3.455 -0.522 - 3TET C54 100 0.916 3.546 -0.437 - 3TET C55 101 1.080 3.359 -0.309 - 3TET C56 102 1.164 3.267 -0.248 - 3TET C57 103 1.299 3.091 -0.564 - 3TET C58 104 1.315 2.962 -0.534 - 3TET C59 105 1.392 2.868 -0.612 - 3TET C60 106 1.443 2.903 -0.732 - 3TET C61 107 1.416 3.035 -0.776 - 3TET C62 108 1.352 3.134 -0.690 - 3TET C63 109 1.440 3.065 -0.920 - 3TET N3 110 1.500 3.195 -0.929 - 3TET C64 111 1.298 3.076 -0.986 - 3TET C65 112 1.294 3.006 -0.152 - 3TET C66 113 1.392 2.931 -0.080 - 3TET H39 114 1.668 3.000 -0.270 - 3TET H40 115 1.513 3.137 -0.383 - 3TET H41 116 1.137 3.295 -0.637 - 3TET H42 117 0.863 3.608 -0.510 - 3TET H43 118 0.980 3.609 -0.375 - 3TET H44 119 0.836 3.495 -0.383 - 3TET H45 120 1.021 3.427 -0.249 - 3TET H46 121 1.173 3.280 -0.141 - 3TET H47 122 1.277 2.924 -0.439 - 3TET H48 123 1.414 2.768 -0.578 - 3TET H49 124 1.503 2.835 -0.791 - 3TET H50 125 1.342 3.236 -0.724 - 3TET H51 126 1.492 2.982 -0.969 - 3TET H52 127 1.439 3.276 -0.919 - 3TET H53 128 1.255 3.171 -0.953 - 3TET H54 129 1.234 2.990 -0.964 - 3TET H55 130 1.311 3.089 -1.094 - 3TET H56 131 1.192 2.997 -0.118 - 3TET H57 132 1.362 2.878 0.011 - 4TET C67 133 1.630 3.225 -0.959 - 4TET O7 134 1.710 3.135 -0.981 - 4TET C68 135 1.690 3.362 -0.963 - 4TET C69 136 1.784 3.404 -1.064 - 4TET C70 137 1.837 3.537 -1.049 - 4TET C71 138 1.807 3.619 -0.941 - 4TET C72 139 1.886 3.742 -0.929 - 4TET C73 140 1.817 3.867 -0.923 - 4TET C74 141 1.900 3.982 -0.893 - 4TET C75 142 2.038 3.969 -0.879 - 4TET O8 143 2.121 4.081 -0.857 - 4TET C76 144 2.141 4.163 -0.977 - 4TET C77 145 2.094 3.841 -0.879 - 4TET C78 146 2.019 3.727 -0.903 - 4TET C79 147 1.666 3.874 -0.937 - 4TET C80 148 1.589 3.943 -0.841 - 4TET C81 149 1.457 3.965 -0.857 - 4TET C82 150 1.389 3.907 -0.965 - 4TET C83 151 1.463 3.837 -1.065 - 4TET C84 152 1.601 3.824 -1.052 - 4TET C85 153 1.388 3.757 -1.166 - 4TET N4 154 1.405 3.618 -1.124 - 4TET C86 155 1.437 3.784 -1.309 - 4TET C87 156 1.704 3.576 -0.851 - 4TET C88 157 1.655 3.445 -0.861 - 4TET H58 158 1.818 3.332 -1.137 - 4TET H59 159 1.914 3.565 -1.120 - 4TET H60 160 1.860 4.083 -0.895 - 4TET H61 161 2.200 4.252 -0.955 - 4TET H62 162 2.045 4.210 -1.002 - 4TET H63 163 2.188 4.115 -1.063 - 4TET H64 164 2.199 3.830 -0.855 - 4TET H65 165 2.075 3.634 -0.909 - 4TET H66 166 1.646 3.984 -0.758 - 4TET H67 167 1.407 4.017 -0.776 - 4TET H68 168 1.280 3.906 -0.961 - 4TET H69 169 1.664 3.767 -1.119 - 4TET H70 170 1.285 3.793 -1.157 - 4TET H71 171 1.504 3.598 -1.104 - 4TET H72 172 1.528 3.728 -1.330 - 4TET H73 173 1.457 3.891 -1.318 - 4TET H74 174 1.364 3.763 -1.388 - 4TET H75 175 1.659 3.630 -0.768 - 4TET H76 176 1.572 3.422 -0.796 - 5CAP C89 177 0.778 3.068 0.586 - 5CAP O9 178 0.814 2.928 0.581 - 5CAP H77 179 0.862 3.139 0.588 - 5CAP H78 180 0.720 3.093 0.675 - 5CAP H79 181 0.716 3.079 0.496 - 6CAP C90 182 1.242 3.602 -0.748 - 6CAP C91 183 1.147 3.594 -0.871 - 6CAP C92 184 1.036 3.705 -0.850 - 6CAP C93 185 1.066 3.462 -0.881 - 6CAP O10 186 1.213 3.633 -0.990 - 6CAP C94 187 1.321 3.560 -1.026 - 6CAP O11 188 1.352 3.446 -0.989 - 6CAP H80 189 1.183 3.615 -0.657 - 6CAP H81 190 1.314 3.684 -0.762 - 6CAP H82 191 1.300 3.510 -0.741 - 6CAP H83 192 0.975 3.729 -0.939 - 6CAP H84 193 1.083 3.801 -0.824 - 6CAP H85 194 0.968 3.673 -0.771 - 6CAP H86 195 1.128 3.379 -0.914 - 6CAP H87 196 1.036 3.436 -0.779 - 6CAP H88 197 0.987 3.476 -0.955 - 4.36141 4.36141 4.36141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52000.0 - 197 - 1TET C1 1 1.311 2.465 0.278 - 1TET O1 2 1.214 2.494 0.209 - 1TET C2 3 1.283 2.400 0.408 - 1TET C3 4 1.388 2.376 0.500 - 1TET C4 5 1.361 2.320 0.625 - 1TET C5 6 1.233 2.286 0.665 - 1TET C6 7 1.212 2.236 0.798 - 1TET C7 8 1.110 2.289 0.881 - 1TET C8 9 1.088 2.228 1.006 - 1TET C9 10 1.169 2.126 1.056 - 1TET O2 11 1.140 2.082 1.188 - 1TET C10 12 1.218 1.974 1.246 - 1TET C11 13 1.270 2.072 0.973 - 1TET C12 14 1.294 2.133 0.850 - 1TET C13 15 1.023 2.409 0.850 - 1TET C14 16 0.886 2.410 0.861 - 1TET C15 17 0.810 2.530 0.834 - 1TET C16 18 0.879 2.641 0.786 - 1TET C17 19 1.019 2.637 0.770 - 1TET C18 20 1.092 2.521 0.807 - 1TET C19 21 1.087 2.764 0.723 - 1TET N1 22 1.210 2.742 0.646 - 1TET C20 23 1.109 2.851 0.849 - 1TET C21 24 1.127 2.316 0.574 - 1TET C22 25 1.151 2.364 0.448 - 1TET H1 26 1.491 2.403 0.481 - 1TET H2 27 1.443 2.307 0.696 - 1TET H3 28 1.022 2.267 1.083 - 1TET H4 29 1.320 2.006 1.267 - 1TET H5 30 1.219 1.897 1.169 - 1TET H6 31 1.165 1.929 1.332 - 1TET H7 32 1.337 1.993 1.007 - 1TET H8 33 1.383 2.091 0.804 - 1TET H9 34 0.828 2.321 0.875 - 1TET H10 35 0.702 2.534 0.849 - 1TET H11 36 0.824 2.733 0.769 - 1TET H12 37 1.200 2.519 0.797 - 1TET H13 38 1.009 2.815 0.666 - 1TET H14 39 1.300 2.764 0.689 - 1TET H15 40 1.164 2.943 0.829 - 1TET H16 41 1.174 2.795 0.918 - 1TET H17 42 1.019 2.877 0.904 - 1TET H18 43 1.030 2.276 0.601 - 1TET H19 44 1.070 2.356 0.376 - 2TET C23 45 1.212 2.751 0.511 - 2TET O3 46 1.111 2.781 0.450 - 2TET C24 47 1.345 2.754 0.445 - 2TET C25 48 1.371 2.819 0.321 - 2TET C26 49 1.490 2.831 0.263 - 2TET C27 50 1.608 2.769 0.316 - 2TET C28 51 1.739 2.784 0.252 - 2TET C29 52 1.794 2.908 0.215 - 2TET C30 53 1.921 2.910 0.159 - 2TET C31 54 1.997 2.792 0.132 - 2TET O4 55 2.130 2.808 0.089 - 2TET C32 56 2.156 2.715 -0.022 - 2TET C33 57 1.934 2.669 0.164 - 2TET C34 58 1.807 2.667 0.222 - 2TET C35 59 1.734 3.039 0.241 - 2TET C36 60 1.671 3.076 0.359 - 2TET C37 61 1.618 3.203 0.364 - 2TET C38 62 1.624 3.294 0.254 - 2TET C39 63 1.691 3.253 0.139 - 2TET C40 64 1.747 3.129 0.135 - 2TET C41 65 1.706 3.341 0.021 - 2TET N2 66 1.615 3.293 -0.081 - 2TET C42 67 1.847 3.348 -0.035 - 2TET C43 68 1.583 2.694 0.435 - 2TET C44 69 1.458 2.694 0.500 - 2TET H20 70 1.278 2.852 0.275 - 2TET H21 71 1.502 2.875 0.163 - 2TET H22 72 1.974 3.003 0.145 - 2TET H23 73 2.071 2.697 -0.089 - 2TET H24 74 2.185 2.620 0.022 - 2TET H25 75 2.243 2.744 -0.082 - 2TET H26 76 1.995 2.584 0.133 - 2TET H27 77 1.759 2.572 0.247 - 2TET H28 78 1.658 3.007 0.442 - 2TET H29 79 1.572 3.230 0.458 - 2TET H30 80 1.572 3.389 0.260 - 2TET H31 81 1.801 3.105 0.044 - 2TET H32 82 1.678 3.443 0.052 - 2TET H33 83 1.617 3.193 -0.097 - 2TET H34 84 1.920 3.344 0.046 - 2TET H35 85 1.844 3.446 -0.083 - 2TET H36 86 1.866 3.266 -0.105 - 2TET H37 87 1.668 2.654 0.488 - 2TET H38 88 1.454 2.636 0.592 - 3TET C45 89 1.529 3.365 -0.155 - 3TET O5 90 1.517 3.483 -0.146 - 3TET C46 91 1.431 3.295 -0.242 - 3TET C47 92 1.355 3.368 -0.340 - 3TET C48 93 1.264 3.307 -0.418 - 3TET C49 94 1.231 3.169 -0.395 - 3TET C50 95 1.111 3.110 -0.454 - 3TET C51 96 1.113 2.980 -0.514 - 3TET C52 97 0.996 2.933 -0.589 - 3TET C53 98 0.879 3.010 -0.597 - 3TET O6 99 0.774 2.962 -0.679 - 3TET C54 100 0.644 3.034 -0.673 - 3TET C55 101 0.875 3.133 -0.537 - 3TET C56 102 0.996 3.184 -0.470 - 3TET C57 103 1.233 2.899 -0.520 - 3TET C58 104 1.227 2.754 -0.486 - 3TET C59 105 1.349 2.678 -0.491 - 3TET C60 106 1.456 2.736 -0.547 - 3TET C61 107 1.462 2.869 -0.586 - 3TET C62 108 1.351 2.948 -0.577 - 3TET C63 109 1.583 2.915 -0.659 - 3TET N3 110 1.613 3.061 -0.641 - 3TET C64 111 1.570 2.893 -0.809 - 3TET C65 112 1.305 3.098 -0.300 - 3TET C66 113 1.401 3.165 -0.228 - 3TET H39 114 1.378 3.474 -0.349 - 3TET H40 115 1.208 3.365 -0.491 - 3TET H41 116 1.002 2.840 -0.643 - 3TET H42 117 0.655 3.127 -0.730 - 3TET H43 118 0.622 3.055 -0.568 - 3TET H44 119 0.568 2.968 -0.713 - 3TET H45 120 0.783 3.190 -0.542 - 3TET H46 121 0.992 3.283 -0.425 - 3TET H47 122 1.138 2.700 -0.455 - 3TET H48 123 1.338 2.572 -0.476 - 3TET H49 124 1.544 2.672 -0.554 - 3TET H50 125 1.345 3.047 -0.620 - 3TET H51 126 1.671 2.857 -0.628 - 3TET H52 127 1.606 3.120 -0.723 - 3TET H53 128 1.671 2.885 -0.851 - 3TET H54 129 1.522 2.980 -0.854 - 3TET H55 130 1.511 2.803 -0.827 - 3TET H56 131 1.287 2.991 -0.287 - 3TET H57 132 1.455 3.099 -0.161 - 4TET C67 133 1.666 3.114 -0.529 - 4TET O7 134 1.713 3.041 -0.445 - 4TET C68 135 1.690 3.260 -0.517 - 4TET C69 136 1.773 3.316 -0.421 - 4TET C70 137 1.787 3.457 -0.407 - 4TET C71 138 1.712 3.542 -0.489 - 4TET C72 139 1.704 3.692 -0.470 - 4TET C73 140 1.727 3.792 -0.575 - 4TET C74 141 1.722 3.928 -0.539 - 4TET C75 142 1.710 3.968 -0.406 - 4TET O8 143 1.715 4.093 -0.366 - 4TET C76 144 1.716 4.197 -0.459 - 4TET C77 145 1.701 3.874 -0.309 - 4TET C78 146 1.694 3.736 -0.337 - 4TET C79 147 1.739 3.758 -0.716 - 4TET C80 148 1.657 3.823 -0.803 - 4TET C81 149 1.668 3.794 -0.940 - 4TET C82 150 1.758 3.692 -0.980 - 4TET C83 151 1.831 3.610 -0.886 - 4TET C84 152 1.828 3.659 -0.759 - 4TET C85 153 1.923 3.492 -0.920 - 4TET N4 154 1.854 3.370 -0.877 - 4TET C86 155 2.070 3.497 -0.852 - 4TET C87 156 1.638 3.487 -0.592 - 4TET C88 157 1.631 3.348 -0.608 - 4TET H58 158 1.835 3.251 -0.361 - 4TET H59 159 1.853 3.490 -0.328 - 4TET H60 160 1.727 3.999 -0.620 - 4TET H61 161 1.699 4.293 -0.409 - 4TET H62 162 1.635 4.185 -0.530 - 4TET H63 163 1.813 4.203 -0.509 - 4TET H64 164 1.685 3.909 -0.208 - 4TET H65 165 1.661 3.664 -0.264 - 4TET H66 166 1.589 3.901 -0.770 - 4TET H67 167 1.608 3.851 -1.011 - 4TET H68 168 1.767 3.660 -1.084 - 4TET H69 169 1.883 3.601 -0.685 - 4TET H70 170 1.945 3.493 -1.027 - 4TET H71 171 1.873 3.327 -0.787 - 4TET H72 172 2.122 3.582 -0.897 - 4TET H73 173 2.124 3.404 -0.874 - 4TET H74 174 2.066 3.504 -0.743 - 4TET H75 175 1.578 3.548 -0.658 - 4TET H76 176 1.548 3.309 -0.668 - 5CAP C89 177 1.458 2.499 0.097 - 5CAP O9 178 1.436 2.463 0.235 - 5CAP H77 179 1.439 2.606 0.080 - 5CAP H78 180 1.389 2.443 0.034 - 5CAP H79 181 1.560 2.470 0.074 - 6CAP C90 182 1.537 3.462 -1.214 - 6CAP C91 183 1.553 3.370 -1.099 - 6CAP C92 184 1.522 3.226 -1.146 - 6CAP C93 185 1.454 3.406 -0.985 - 6CAP O10 186 1.692 3.385 -1.056 - 6CAP C94 187 1.746 3.319 -0.948 - 6CAP O11 188 1.702 3.215 -0.897 - 6CAP H80 189 1.544 3.562 -1.172 - 6CAP H81 190 1.439 3.447 -1.262 - 6CAP H82 191 1.610 3.436 -1.292 - 6CAP H83 192 1.426 3.224 -1.201 - 6CAP H84 193 1.514 3.157 -1.062 - 6CAP H85 194 1.609 3.198 -1.208 - 6CAP H86 195 1.468 3.510 -0.952 - 6CAP H87 196 1.355 3.398 -1.032 - 6CAP H88 197 1.464 3.344 -0.895 - 4.35427 4.35427 4.35427 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54000.0 - 197 - 1TET C1 1 1.788 3.415 1.169 - 1TET O1 2 1.909 3.427 1.187 - 1TET C2 3 1.728 3.422 1.030 - 1TET C3 4 1.798 3.476 0.924 - 1TET C4 5 1.744 3.490 0.795 - 1TET C5 6 1.609 3.445 0.772 - 1TET C6 7 1.549 3.453 0.634 - 1TET C7 8 1.492 3.345 0.561 - 1TET C8 9 1.429 3.375 0.436 - 1TET C9 10 1.429 3.502 0.382 - 1TET O2 11 1.355 3.508 0.265 - 1TET C10 12 1.304 3.640 0.232 - 1TET C11 13 1.499 3.602 0.453 - 1TET C12 14 1.552 3.586 0.574 - 1TET C13 15 1.483 3.199 0.606 - 1TET C14 16 1.368 3.116 0.596 - 1TET C15 17 1.371 2.984 0.639 - 1TET C16 18 1.496 2.923 0.669 - 1TET C17 19 1.611 3.004 0.686 - 1TET C18 20 1.602 3.143 0.665 - 1TET C19 21 1.748 2.942 0.708 - 1TET N1 22 1.787 2.851 0.597 - 1TET C20 23 1.745 2.860 0.842 - 1TET C21 24 1.543 3.387 0.879 - 1TET C22 25 1.598 3.383 1.006 - 1TET H1 26 1.897 3.520 0.926 - 1TET H2 27 1.804 3.507 0.707 - 1TET H3 28 1.377 3.296 0.383 - 1TET H4 29 1.382 3.714 0.210 - 1TET H5 30 1.239 3.682 0.309 - 1TET H6 31 1.247 3.621 0.141 - 1TET H7 32 1.483 3.700 0.406 - 1TET H8 33 1.593 3.671 0.627 - 1TET H9 34 1.276 3.162 0.563 - 1TET H10 35 1.284 2.919 0.630 - 1TET H11 36 1.507 2.817 0.688 - 1TET H12 37 1.689 3.206 0.676 - 1TET H13 38 1.824 3.020 0.721 - 1TET H14 39 1.725 2.771 0.586 - 1TET H15 40 1.844 2.829 0.874 - 1TET H16 41 1.686 2.769 0.829 - 1TET H17 42 1.698 2.917 0.923 - 1TET H18 43 1.444 3.348 0.861 - 1TET H19 44 1.545 3.337 1.087 - 2TET C23 45 1.879 2.879 0.505 - 2TET O3 46 1.943 2.985 0.512 - 2TET C24 47 1.913 2.786 0.398 - 2TET C25 48 1.834 2.669 0.375 - 2TET C26 49 1.884 2.568 0.297 - 2TET C27 50 2.004 2.581 0.231 - 2TET C28 51 2.057 2.468 0.143 - 2TET C29 52 2.091 2.491 0.006 - 2TET C30 53 2.130 2.375 -0.062 - 2TET C31 54 2.134 2.247 -0.005 - 2TET O4 55 2.181 2.143 -0.090 - 2TET C32 56 2.174 2.008 -0.044 - 2TET C33 57 2.103 2.234 0.128 - 2TET C34 58 2.066 2.344 0.203 - 2TET C35 59 2.060 2.619 -0.070 - 2TET C36 60 2.161 2.671 -0.156 - 2TET C37 61 2.138 2.783 -0.235 - 2TET C38 62 2.012 2.839 -0.240 - 2TET C39 63 1.907 2.778 -0.171 - 2TET C40 64 1.934 2.676 -0.078 - 2TET C41 65 1.763 2.830 -0.176 - 2TET N2 66 1.706 2.819 -0.314 - 2TET C42 67 1.761 2.980 -0.136 - 2TET C43 68 2.075 2.701 0.248 - 2TET C44 69 2.031 2.801 0.325 - 2TET H20 70 1.742 2.659 0.433 - 2TET H21 71 1.823 2.478 0.285 - 2TET H22 72 2.156 2.383 -0.167 - 2TET H23 73 2.075 1.991 0.000 - 2TET H24 74 2.250 1.984 0.031 - 2TET H25 75 2.184 1.936 -0.126 - 2TET H26 76 2.103 2.140 0.183 - 2TET H27 77 2.041 2.334 0.309 - 2TET H28 78 2.259 2.625 -0.149 - 2TET H29 79 2.219 2.830 -0.290 - 2TET H30 80 1.992 2.929 -0.298 - 2TET H31 81 1.861 2.622 -0.017 - 2TET H32 82 1.699 2.780 -0.103 - 2TET H33 83 1.767 2.827 -0.395 - 2TET H34 84 1.818 2.994 -0.043 - 2TET H35 85 1.659 3.017 -0.125 - 2TET H36 86 1.807 3.037 -0.218 - 2TET H37 87 2.174 2.699 0.206 - 2TET H38 88 2.091 2.892 0.327 - 3TET C45 89 1.570 2.790 -0.341 - 3TET O5 90 1.494 2.779 -0.244 - 3TET C46 91 1.520 2.785 -0.476 - 3TET C47 92 1.387 2.794 -0.504 - 3TET C48 93 1.334 2.788 -0.635 - 3TET C49 94 1.421 2.796 -0.745 - 3TET C50 95 1.386 2.774 -0.886 - 3TET C51 96 1.417 2.865 -0.994 - 3TET C52 97 1.387 2.828 -1.129 - 3TET C53 98 1.318 2.709 -1.155 - 3TET O6 99 1.303 2.674 -1.288 - 3TET C54 100 1.206 2.573 -1.315 - 3TET C55 101 1.282 2.622 -1.052 - 3TET C56 102 1.310 2.654 -0.916 - 3TET C57 103 1.501 2.990 -0.979 - 3TET C58 104 1.615 3.003 -1.056 - 3TET C59 105 1.697 3.116 -1.042 - 3TET C60 106 1.672 3.219 -0.954 - 3TET C61 107 1.558 3.211 -0.870 - 3TET C62 108 1.465 3.098 -0.890 - 3TET C63 109 1.519 3.324 -0.772 - 3TET N3 110 1.443 3.268 -0.661 - 3TET C64 111 1.434 3.434 -0.831 - 3TET C65 112 1.559 2.793 -0.715 - 3TET C66 113 1.608 2.784 -0.584 - 3TET H39 114 1.312 2.803 -0.426 - 3TET H40 115 1.228 2.787 -0.658 - 3TET H41 116 1.425 2.886 -1.212 - 3TET H42 117 1.204 2.561 -1.423 - 3TET H43 118 1.108 2.593 -1.268 - 3TET H44 119 1.229 2.475 -1.270 - 3TET H45 120 1.248 2.522 -1.078 - 3TET H46 121 1.285 2.581 -0.839 - 3TET H47 122 1.635 2.915 -1.117 - 3TET H48 123 1.788 3.128 -1.098 - 3TET H49 124 1.734 3.309 -0.954 - 3TET H50 125 1.374 3.082 -0.834 - 3TET H51 126 1.613 3.363 -0.733 - 3TET H52 127 1.345 3.293 -0.651 - 3TET H53 128 1.401 3.510 -0.760 - 3TET H54 129 1.347 3.393 -0.883 - 3TET H55 130 1.494 3.487 -0.905 - 3TET H56 131 1.626 2.796 -0.801 - 3TET H57 132 1.716 2.777 -0.584 - 4TET C67 133 1.489 3.175 -0.568 - 4TET O7 134 1.605 3.137 -0.571 - 4TET C68 135 1.393 3.128 -0.467 - 4TET C69 136 1.429 3.112 -0.330 - 4TET C70 137 1.331 3.065 -0.236 - 4TET C71 138 1.205 3.021 -0.272 - 4TET C72 139 1.115 2.953 -0.180 - 4TET C73 140 0.982 2.981 -0.162 - 4TET C74 141 0.901 2.910 -0.072 - 4TET C75 142 0.956 2.815 0.012 - 4TET O8 143 0.867 2.750 0.091 - 4TET C76 144 0.896 2.623 0.159 - 4TET C77 145 1.103 2.792 0.006 - 4TET C78 146 1.171 2.860 -0.096 - 4TET C79 147 0.909 3.088 -0.245 - 4TET C80 148 0.790 3.067 -0.305 - 4TET C81 149 0.728 3.156 -0.393 - 4TET C82 150 0.775 3.281 -0.415 - 4TET C83 151 0.901 3.310 -0.350 - 4TET C84 152 0.968 3.215 -0.272 - 4TET C85 153 0.954 3.454 -0.364 - 4TET N4 154 1.072 3.453 -0.449 - 4TET C86 155 1.003 3.512 -0.231 - 4TET C87 156 1.169 3.045 -0.409 - 4TET C88 157 1.261 3.094 -0.501 - 4TET H58 158 1.531 3.126 -0.296 - 4TET H59 159 1.364 3.059 -0.133 - 4TET H60 160 0.794 2.928 -0.063 - 4TET H61 161 0.992 2.632 0.211 - 4TET H62 162 0.899 2.535 0.094 - 4TET H63 163 0.824 2.601 0.239 - 4TET H64 164 1.157 2.719 0.066 - 4TET H65 165 1.276 2.838 -0.106 - 4TET H66 166 0.741 2.972 -0.293 - 4TET H67 167 0.633 3.125 -0.436 - 4TET H68 168 0.731 3.355 -0.481 - 4TET H69 169 1.061 3.248 -0.230 - 4TET H70 170 0.881 3.521 -0.411 - 4TET H71 171 1.155 3.404 -0.414 - 4TET H72 172 1.036 3.615 -0.238 - 4TET H73 173 1.079 3.448 -0.185 - 4TET H74 174 0.922 3.504 -0.158 - 4TET H75 175 1.069 3.008 -0.430 - 4TET H76 176 1.233 3.108 -0.605 - 5CAP C89 177 1.737 3.392 1.407 - 5CAP O9 178 1.698 3.395 1.271 - 5CAP H77 179 1.824 3.327 1.420 - 5CAP H78 180 1.656 3.353 1.470 - 5CAP H79 181 1.770 3.493 1.433 - 6CAP C90 182 0.787 3.542 -0.793 - 6CAP C91 183 0.914 3.464 -0.779 - 6CAP C92 184 1.011 3.535 -0.875 - 6CAP C93 185 0.890 3.314 -0.810 - 6CAP O10 186 0.945 3.483 -0.636 - 6CAP C94 187 1.061 3.450 -0.585 - 6CAP O11 188 1.154 3.401 -0.644 - 6CAP H80 189 0.706 3.500 -0.732 - 6CAP H81 190 0.745 3.532 -0.894 - 6CAP H82 191 0.797 3.648 -0.768 - 6CAP H83 192 1.104 3.480 -0.892 - 6CAP H84 193 1.043 3.627 -0.826 - 6CAP H85 194 0.967 3.551 -0.973 - 6CAP H86 195 0.980 3.252 -0.806 - 6CAP H87 196 0.828 3.272 -0.731 - 6CAP H88 197 0.850 3.302 -0.911 - 4.35996 4.35996 4.35996 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58000.0 - 197 - 1TET C1 1 2.548 2.642 0.754 - 1TET O1 2 2.565 2.762 0.768 - 1TET C2 3 2.414 2.590 0.771 - 1TET C3 4 2.309 2.674 0.818 - 1TET C4 5 2.178 2.627 0.842 - 1TET C5 6 2.153 2.490 0.823 - 1TET C6 7 2.019 2.428 0.872 - 1TET C7 8 1.897 2.501 0.842 - 1TET C8 9 1.780 2.434 0.870 - 1TET C9 10 1.777 2.307 0.925 - 1TET O2 11 1.659 2.241 0.949 - 1TET C10 12 1.558 2.248 0.847 - 1TET C11 13 1.895 2.243 0.958 - 1TET C12 14 2.018 2.304 0.928 - 1TET C13 15 1.878 2.629 0.764 - 1TET C14 16 1.938 2.641 0.640 - 1TET C15 17 1.906 2.745 0.552 - 1TET C16 18 1.818 2.845 0.592 - 1TET C17 19 1.768 2.846 0.729 - 1TET C18 20 1.800 2.735 0.810 - 1TET C19 21 1.680 2.953 0.782 - 1TET N1 22 1.556 2.956 0.700 - 1TET C20 23 1.742 3.090 0.774 - 1TET C21 24 2.251 2.403 0.776 - 1TET C22 25 2.385 2.457 0.748 - 1TET H1 26 2.318 2.782 0.828 - 1TET H2 27 2.103 2.694 0.884 - 1TET H3 28 1.683 2.476 0.844 - 1TET H4 29 1.486 2.170 0.876 - 1TET H5 30 1.587 2.239 0.742 - 1TET H6 31 1.508 2.343 0.870 - 1TET H7 32 1.898 2.141 0.993 - 1TET H8 33 2.109 2.248 0.946 - 1TET H9 34 1.999 2.561 0.600 - 1TET H10 35 1.953 2.745 0.454 - 1TET H11 36 1.787 2.933 0.535 - 1TET H12 37 1.752 2.729 0.907 - 1TET H13 38 1.659 2.937 0.887 - 1TET H14 39 1.551 3.038 0.640 - 1TET H15 40 1.833 3.107 0.831 - 1TET H16 41 1.669 3.160 0.814 - 1TET H17 42 1.761 3.128 0.674 - 1TET H18 43 2.236 2.298 0.757 - 1TET H19 44 2.456 2.382 0.714 - 2TET C23 45 1.467 2.859 0.707 - 2TET O3 46 1.487 2.773 0.790 - 2TET C24 47 1.340 2.863 0.634 - 2TET C25 48 1.313 2.964 0.535 - 2TET C26 49 1.190 2.969 0.474 - 2TET C27 50 1.088 2.870 0.506 - 2TET C28 51 0.947 2.884 0.449 - 2TET C29 52 0.926 2.898 0.309 - 2TET C30 53 0.795 2.919 0.265 - 2TET C31 54 0.683 2.906 0.356 - 2TET O4 55 0.548 2.917 0.321 - 2TET C32 56 0.521 2.963 0.188 - 2TET C33 57 0.707 2.881 0.492 - 2TET C34 58 0.839 2.874 0.534 - 2TET C35 59 1.030 2.884 0.211 - 2TET C36 60 1.110 2.765 0.199 - 2TET C37 61 1.206 2.759 0.102 - 2TET C38 62 1.229 2.861 0.014 - 2TET C39 63 1.146 2.981 0.022 - 2TET C40 64 1.055 2.989 0.120 - 2TET C41 65 1.166 3.098 -0.074 - 2TET N2 66 1.134 3.071 -0.214 - 2TET C42 67 1.309 3.148 -0.064 - 2TET C43 68 1.118 2.765 0.597 - 2TET C44 69 1.240 2.762 0.666 - 2TET H20 70 1.374 3.048 0.504 - 2TET H21 71 1.170 3.049 0.403 - 2TET H22 72 0.783 2.925 0.158 - 2TET H23 73 0.414 2.981 0.180 - 2TET H24 74 0.563 2.893 0.115 - 2TET H25 75 0.571 3.060 0.174 - 2TET H26 76 0.626 2.879 0.563 - 2TET H27 77 0.851 2.865 0.641 - 2TET H28 78 1.098 2.690 0.278 - 2TET H29 79 1.269 2.672 0.120 - 2TET H30 80 1.294 2.854 -0.073 - 2TET H31 81 0.998 3.083 0.120 - 2TET H32 82 1.105 3.181 -0.035 - 2TET H33 83 1.148 2.979 -0.255 - 2TET H34 84 1.384 3.076 -0.098 - 2TET H35 85 1.328 3.175 0.040 - 2TET H36 86 1.321 3.239 -0.123 - 2TET H37 87 1.048 2.684 0.615 - 2TET H38 88 1.260 2.685 0.740 - 3TET C45 89 1.127 3.162 -0.319 - 3TET O5 90 1.114 3.280 -0.279 - 3TET C46 91 1.112 3.116 -0.457 - 3TET C47 92 1.101 3.216 -0.550 - 3TET C48 93 1.067 3.183 -0.682 - 3TET C49 94 1.055 3.049 -0.723 - 3TET C50 95 1.011 3.008 -0.857 - 3TET C51 96 1.053 2.905 -0.937 - 3TET C52 97 0.984 2.877 -1.062 - 3TET C53 98 0.878 2.952 -1.106 - 3TET O6 99 0.839 2.928 -1.236 - 3TET C54 100 0.750 3.023 -1.302 - 3TET C55 101 0.844 3.058 -1.026 - 3TET C56 102 0.896 3.080 -0.903 - 3TET C57 103 1.171 2.821 -0.899 - 3TET C58 104 1.165 2.684 -0.916 - 3TET C59 105 1.262 2.604 -0.862 - 3TET C60 106 1.376 2.655 -0.791 - 3TET C61 107 1.384 2.794 -0.775 - 3TET C62 108 1.283 2.878 -0.837 - 3TET C63 109 1.506 2.850 -0.708 - 3TET N3 110 1.490 2.986 -0.654 - 3TET C64 111 1.623 2.849 -0.799 - 3TET C65 112 1.075 2.953 -0.625 - 3TET C66 113 1.108 2.982 -0.489 - 3TET H39 114 1.092 3.320 -0.524 - 3TET H40 115 1.048 3.269 -0.746 - 3TET H41 116 1.024 2.793 -1.117 - 3TET H42 117 0.802 3.118 -1.320 - 3TET H43 118 0.664 3.039 -1.238 - 3TET H44 119 0.728 2.990 -1.404 - 3TET H45 120 0.760 3.121 -1.057 - 3TET H46 121 0.857 3.157 -0.837 - 3TET H47 122 1.082 2.639 -0.970 - 3TET H48 123 1.264 2.498 -0.886 - 3TET H49 124 1.461 2.598 -0.756 - 3TET H50 125 1.286 2.984 -0.814 - 3TET H51 126 1.533 2.786 -0.624 - 3TET H52 127 1.510 3.063 -0.719 - 3TET H53 128 1.617 2.754 -0.853 - 3TET H54 129 1.722 2.861 -0.755 - 3TET H55 130 1.612 2.926 -0.876 - 3TET H56 131 1.056 2.848 -0.644 - 3TET H57 132 1.107 2.896 -0.424 - 4TET C67 133 1.472 3.029 -0.522 - 4TET O7 134 1.469 2.941 -0.437 - 4TET C68 135 1.459 3.169 -0.485 - 4TET C69 136 1.496 3.214 -0.357 - 4TET C70 137 1.476 3.347 -0.320 - 4TET C71 138 1.412 3.432 -0.413 - 4TET C72 139 1.383 3.565 -0.369 - 4TET C73 140 1.421 3.683 -0.445 - 4TET C74 141 1.376 3.807 -0.398 - 4TET C75 142 1.300 3.822 -0.280 - 4TET O8 143 1.261 3.947 -0.222 - 4TET C76 144 1.286 4.069 -0.297 - 4TET C77 145 1.272 3.710 -0.209 - 4TET C78 146 1.310 3.582 -0.250 - 4TET C79 147 1.509 3.676 -0.567 - 4TET C80 148 1.473 3.739 -0.687 - 4TET C81 149 1.558 3.736 -0.799 - 4TET C82 150 1.673 3.653 -0.793 - 4TET C83 151 1.710 3.590 -0.680 - 4TET C84 152 1.634 3.609 -0.560 - 4TET C85 153 1.819 3.491 -0.678 - 4TET N4 154 1.764 3.351 -0.661 - 4TET C86 155 1.907 3.509 -0.557 - 4TET C87 156 1.386 3.396 -0.538 - 4TET C88 157 1.406 3.266 -0.576 - 4TET H58 158 1.544 3.149 -0.284 - 4TET H59 159 1.504 3.379 -0.219 - 4TET H60 160 1.401 3.896 -0.453 - 4TET H61 161 1.239 4.149 -0.241 - 4TET H62 162 1.244 4.062 -0.397 - 4TET H63 163 1.395 4.082 -0.304 - 4TET H64 164 1.204 3.721 -0.125 - 4TET H65 165 1.272 3.502 -0.187 - 4TET H66 166 1.380 3.794 -0.700 - 4TET H67 167 1.524 3.796 -0.882 - 4TET H68 168 1.735 3.637 -0.881 - 4TET H69 169 1.656 3.564 -0.464 - 4TET H70 170 1.884 3.506 -0.765 - 4TET H71 171 1.689 3.332 -0.595 - 4TET H72 172 1.941 3.612 -0.546 - 4TET H73 173 1.998 3.448 -0.559 - 4TET H74 174 1.859 3.484 -0.462 - 4TET H75 175 1.347 3.474 -0.601 - 4TET H76 176 1.373 3.232 -0.673 - 5CAP C89 177 2.773 2.612 0.692 - 5CAP O9 178 2.647 2.548 0.727 - 5CAP H77 179 2.764 2.668 0.599 - 5CAP H78 180 2.845 2.532 0.669 - 5CAP H79 181 2.815 2.674 0.771 - 6CAP C90 182 1.856 3.396 -1.094 - 6CAP C91 183 1.782 3.283 -1.015 - 6CAP C92 184 1.838 3.142 -1.046 - 6CAP C93 185 1.633 3.291 -1.043 - 6CAP O10 186 1.812 3.316 -0.887 - 6CAP C94 187 1.734 3.287 -0.777 - 6CAP O11 188 1.655 3.197 -0.765 - 6CAP H80 189 1.830 3.389 -1.200 - 6CAP H81 190 1.964 3.395 -1.075 - 6CAP H82 191 1.816 3.493 -1.062 - 6CAP H83 192 1.813 3.115 -1.150 - 6CAP H84 193 1.796 3.066 -0.979 - 6CAP H85 194 1.947 3.146 -1.037 - 6CAP H86 195 1.575 3.206 -1.008 - 6CAP H87 196 1.590 3.380 -0.995 - 6CAP H88 197 1.628 3.313 -1.150 - 4.35257 4.35257 4.35257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60000.0 - 197 - 1TET C1 1 1.113 2.965 1.064 - 1TET O1 2 1.147 2.869 1.142 - 1TET C2 3 1.055 2.938 0.935 - 1TET C3 4 1.080 3.013 0.821 - 1TET C4 5 1.040 2.962 0.693 - 1TET C5 6 0.954 2.854 0.683 - 1TET C6 7 0.907 2.806 0.550 - 1TET C7 8 0.988 2.799 0.434 - 1TET C8 9 0.933 2.753 0.309 - 1TET C9 10 0.793 2.718 0.295 - 1TET O2 11 0.743 2.702 0.172 - 1TET C10 12 0.606 2.740 0.142 - 1TET C11 13 0.721 2.710 0.413 - 1TET C12 14 0.778 2.760 0.531 - 1TET C13 15 1.135 2.822 0.434 - 1TET C14 16 1.226 2.749 0.516 - 1TET C15 17 1.363 2.764 0.497 - 1TET C16 18 1.412 2.844 0.398 - 1TET C17 19 1.322 2.911 0.311 - 1TET C18 20 1.184 2.905 0.333 - 1TET C19 21 1.372 3.006 0.200 - 1TET N1 22 1.503 2.968 0.147 - 1TET C20 23 1.377 3.145 0.255 - 1TET C21 24 0.916 2.789 0.807 - 1TET C22 25 0.970 2.824 0.926 - 1TET H1 26 1.142 3.102 0.816 - 1TET H2 27 1.065 3.016 0.602 - 1TET H3 28 1.007 2.753 0.229 - 1TET H4 29 0.593 2.848 0.136 - 1TET H5 30 0.531 2.697 0.209 - 1TET H6 31 0.581 2.699 0.043 - 1TET H7 32 0.619 2.675 0.410 - 1TET H8 33 0.708 2.746 0.613 - 1TET H9 34 1.189 2.673 0.583 - 1TET H10 35 1.429 2.710 0.563 - 1TET H11 36 1.520 2.858 0.395 - 1TET H12 37 1.127 2.968 0.265 - 1TET H13 38 1.296 3.001 0.121 - 1TET H14 39 1.580 3.019 0.188 - 1TET H15 40 1.399 3.217 0.175 - 1TET H16 41 1.450 3.164 0.335 - 1TET H17 42 1.276 3.178 0.280 - 1TET H18 43 0.849 2.703 0.813 - 1TET H19 44 0.944 2.762 1.011 - 2TET C23 45 1.530 2.882 0.041 - 2TET O3 46 1.437 2.828 -0.026 - 2TET C24 47 1.676 2.845 0.009 - 2TET C25 48 1.698 2.752 -0.093 - 2TET C26 49 1.827 2.713 -0.129 - 2TET C27 50 1.940 2.781 -0.075 - 2TET C28 51 2.074 2.753 -0.123 - 2TET C29 52 2.171 2.849 -0.165 - 2TET C30 53 2.307 2.816 -0.181 - 2TET C31 54 2.356 2.690 -0.153 - 2TET O4 55 2.487 2.665 -0.175 - 2TET C32 56 2.523 2.536 -0.235 - 2TET C33 57 2.266 2.597 -0.116 - 2TET C34 58 2.126 2.621 -0.106 - 2TET C35 59 2.131 2.980 -0.199 - 2TET C36 60 2.205 3.087 -0.158 - 2TET C37 61 2.183 3.219 -0.194 - 2TET C38 62 2.084 3.239 -0.292 - 2TET C39 63 2.000 3.134 -0.337 - 2TET C40 64 2.023 3.007 -0.286 - 2TET C41 65 1.910 3.166 -0.453 - 2TET N2 66 1.795 3.073 -0.449 - 2TET C42 67 1.983 3.145 -0.582 - 2TET C43 68 1.921 2.881 0.013 - 2TET C44 69 1.789 2.910 0.062 - 2TET H20 70 1.619 2.705 -0.150 - 2TET H21 71 1.842 2.627 -0.195 - 2TET H22 72 2.377 2.892 -0.217 - 2TET H23 73 2.499 2.452 -0.170 - 2TET H24 74 2.631 2.539 -0.260 - 2TET H25 75 2.484 2.517 -0.335 - 2TET H26 76 2.304 2.502 -0.080 - 2TET H27 77 2.058 2.546 -0.066 - 2TET H28 78 2.294 3.078 -0.096 - 2TET H29 79 2.246 3.299 -0.160 - 2TET H30 80 2.074 3.338 -0.336 - 2TET H31 81 1.971 2.919 -0.322 - 2TET H32 82 1.873 3.268 -0.440 - 2TET H33 83 1.817 2.974 -0.451 - 2TET H34 84 2.040 3.052 -0.577 - 2TET H35 85 2.063 3.218 -0.604 - 2TET H36 86 1.911 3.142 -0.665 - 2TET H37 87 2.001 2.942 0.053 - 2TET H38 88 1.777 2.985 0.140 - 3TET C45 89 1.665 3.095 -0.501 - 3TET O5 90 1.639 3.207 -0.533 - 3TET C46 91 1.574 2.977 -0.514 - 3TET C47 92 1.596 2.851 -0.453 - 3TET C48 93 1.508 2.745 -0.472 - 3TET C49 94 1.387 2.759 -0.550 - 3TET C50 95 1.297 2.645 -0.584 - 3TET C51 96 1.159 2.655 -0.579 - 3TET C52 97 1.074 2.549 -0.623 - 3TET C53 98 1.127 2.430 -0.675 - 3TET O6 99 1.036 2.338 -0.717 - 3TET C54 100 1.087 2.217 -0.776 - 3TET C55 101 1.267 2.418 -0.685 - 3TET C56 102 1.348 2.525 -0.636 - 3TET C57 103 1.090 2.772 -0.512 - 3TET C58 104 0.996 2.855 -0.574 - 3TET C59 105 0.939 2.959 -0.503 - 3TET C60 106 0.976 2.986 -0.374 - 3TET C61 107 1.067 2.900 -0.310 - 3TET C62 108 1.127 2.798 -0.383 - 3TET C63 109 1.107 2.942 -0.174 - 3TET N3 110 1.238 3.004 -0.177 - 3TET C64 111 1.107 2.828 -0.072 - 3TET C65 112 1.366 2.885 -0.609 - 3TET C66 113 1.453 2.995 -0.588 - 3TET H39 114 1.686 2.831 -0.397 - 3TET H40 115 1.536 2.654 -0.419 - 3TET H41 116 0.968 2.557 -0.604 - 3TET H42 117 1.000 2.154 -0.795 - 3TET H43 118 1.159 2.172 -0.708 - 3TET H44 119 1.134 2.228 -0.874 - 3TET H45 120 1.315 2.331 -0.730 - 3TET H46 121 1.457 2.519 -0.642 - 3TET H47 122 0.973 2.830 -0.677 - 3TET H48 123 0.854 3.012 -0.544 - 3TET H49 124 0.932 3.067 -0.316 - 3TET H50 125 1.203 2.743 -0.331 - 3TET H51 126 1.034 3.014 -0.135 - 3TET H52 127 1.314 2.937 -0.190 - 3TET H53 128 1.196 2.766 -0.087 - 3TET H54 129 1.017 2.768 -0.083 - 3TET H55 130 1.115 2.864 0.030 - 3TET H56 131 1.272 2.893 -0.665 - 3TET H57 132 1.424 3.089 -0.631 - 4TET C67 133 1.252 3.141 -0.174 - 4TET O7 134 1.154 3.215 -0.191 - 4TET C68 135 1.384 3.197 -0.160 - 4TET C69 136 1.501 3.125 -0.165 - 4TET C70 137 1.624 3.179 -0.154 - 4TET C71 138 1.638 3.315 -0.114 - 4TET C72 139 1.770 3.365 -0.089 - 4TET C73 140 1.824 3.485 -0.130 - 4TET C74 141 1.956 3.525 -0.093 - 4TET C75 142 2.031 3.447 -0.005 - 4TET O8 143 2.153 3.477 0.056 - 4TET C76 144 2.234 3.581 -0.007 - 4TET C77 145 1.971 3.326 0.035 - 4TET C78 146 1.847 3.284 -0.003 - 4TET C79 147 1.751 3.582 -0.215 - 4TET C80 148 1.742 3.715 -0.182 - 4TET C81 149 1.679 3.810 -0.259 - 4TET C82 150 1.609 3.770 -0.369 - 4TET C83 151 1.611 3.633 -0.411 - 4TET C84 152 1.686 3.539 -0.332 - 4TET C85 153 1.536 3.589 -0.529 - 4TET N4 154 1.449 3.474 -0.511 - 4TET C86 155 1.633 3.573 -0.649 - 4TET C87 156 1.521 3.387 -0.095 - 4TET C88 157 1.395 3.331 -0.113 - 4TET H58 158 1.491 3.021 -0.194 - 4TET H59 159 1.711 3.113 -0.162 - 4TET H60 160 1.994 3.624 -0.114 - 4TET H61 161 2.188 3.678 0.009 - 4TET H62 162 2.242 3.554 -0.113 - 4TET H63 163 2.337 3.585 0.030 - 4TET H64 164 2.033 3.262 0.097 - 4TET H65 165 1.805 3.189 0.027 - 4TET H66 166 1.805 3.752 -0.102 - 4TET H67 167 1.683 3.916 -0.234 - 4TET H68 168 1.562 3.839 -0.437 - 4TET H69 169 1.696 3.436 -0.363 - 4TET H70 170 1.476 3.677 -0.552 - 4TET H71 171 1.485 3.384 -0.479 - 4TET H72 172 1.573 3.555 -0.738 - 4TET H73 173 1.692 3.484 -0.630 - 4TET H74 174 1.702 3.657 -0.659 - 4TET H75 175 1.534 3.494 -0.079 - 4TET H76 176 1.305 3.390 -0.104 - 5CAP C89 177 1.166 3.124 1.232 - 5CAP O9 178 1.131 3.094 1.095 - 5CAP H77 179 1.271 3.107 1.253 - 5CAP H78 180 1.107 3.068 1.307 - 5CAP H79 181 1.137 3.228 1.246 - 6CAP C90 182 1.120 3.174 -0.681 - 6CAP C91 183 1.138 3.327 -0.640 - 6CAP C92 184 1.042 3.351 -0.526 - 6CAP C93 185 1.097 3.406 -0.767 - 6CAP O10 186 1.275 3.337 -0.595 - 6CAP C94 187 1.322 3.464 -0.564 - 6CAP O11 188 1.265 3.571 -0.596 - 6CAP H80 189 1.018 3.147 -0.708 - 6CAP H81 190 1.152 3.118 -0.594 - 6CAP H82 191 1.174 3.143 -0.772 - 6CAP H83 192 1.068 3.281 -0.446 - 6CAP H84 193 0.942 3.331 -0.565 - 6CAP H85 194 1.050 3.456 -0.497 - 6CAP H86 195 1.165 3.385 -0.849 - 6CAP H87 196 0.998 3.369 -0.794 - 6CAP H88 197 1.084 3.515 -0.758 - 4.36147 4.36147 4.36147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62000.0 - 197 - 1TET C1 1 1.990 2.766 1.047 - 1TET O1 2 2.066 2.818 1.131 - 1TET C2 3 1.849 2.748 1.090 - 1TET C3 4 1.754 2.681 1.008 - 1TET C4 5 1.619 2.663 1.052 - 1TET C5 6 1.578 2.698 1.179 - 1TET C6 7 1.444 2.677 1.228 - 1TET C7 8 1.368 2.556 1.204 - 1TET C8 9 1.235 2.557 1.238 - 1TET C9 10 1.176 2.668 1.311 - 1TET O2 11 1.046 2.664 1.355 - 1TET C10 12 0.964 2.548 1.323 - 1TET C11 13 1.250 2.780 1.331 - 1TET C12 14 1.382 2.791 1.289 - 1TET C13 15 1.425 2.432 1.155 - 1TET C14 16 1.541 2.376 1.210 - 1TET C15 17 1.583 2.248 1.166 - 1TET C16 18 1.529 2.189 1.050 - 1TET C17 19 1.424 2.255 0.977 - 1TET C18 20 1.371 2.366 1.041 - 1TET C19 21 1.357 2.190 0.857 - 1TET N1 22 1.322 2.297 0.767 - 1TET C20 23 1.232 2.117 0.895 - 1TET C21 24 1.671 2.768 1.262 - 1TET C22 25 1.805 2.783 1.223 - 1TET H1 26 1.782 2.656 0.907 - 1TET H2 27 1.556 2.615 0.978 - 1TET H3 28 1.175 2.467 1.224 - 1TET H4 29 0.932 2.542 1.219 - 1TET H5 30 0.873 2.548 1.385 - 1TET H6 31 1.013 2.456 1.354 - 1TET H7 32 1.208 2.875 1.360 - 1TET H8 33 1.430 2.887 1.301 - 1TET H9 34 1.597 2.426 1.289 - 1TET H10 35 1.670 2.199 1.207 - 1TET H11 36 1.567 2.097 1.007 - 1TET H12 37 1.279 2.408 1.003 - 1TET H13 38 1.430 2.125 0.810 - 1TET H14 39 1.235 2.345 0.782 - 1TET H15 40 1.207 2.048 0.814 - 1TET H16 41 1.147 2.182 0.917 - 1TET H17 42 1.254 2.059 0.985 - 1TET H18 43 1.645 2.806 1.361 - 1TET H19 44 1.882 2.814 1.292 - 2TET C23 45 1.384 2.329 0.652 - 2TET O3 46 1.473 2.266 0.608 - 2TET C24 47 1.334 2.447 0.582 - 2TET C25 48 1.411 2.502 0.478 - 2TET C26 49 1.372 2.615 0.412 - 2TET C27 50 1.252 2.679 0.438 - 2TET C28 51 1.219 2.797 0.365 - 2TET C29 52 1.219 2.804 0.221 - 2TET C30 53 1.194 2.923 0.159 - 2TET C31 54 1.181 3.045 0.238 - 2TET O4 55 1.160 3.167 0.180 - 2TET C32 56 1.118 3.174 0.038 - 2TET C33 57 1.179 3.041 0.378 - 2TET C34 58 1.195 2.916 0.438 - 2TET C35 59 1.244 2.699 0.130 - 2TET C36 60 1.165 2.582 0.124 - 2TET C37 61 1.197 2.476 0.034 - 2TET C38 62 1.313 2.487 -0.046 - 2TET C39 63 1.385 2.606 -0.053 - 2TET C40 64 1.351 2.711 0.037 - 2TET C41 65 1.495 2.624 -0.153 - 2TET N2 66 1.444 2.665 -0.286 - 2TET C42 67 1.586 2.499 -0.168 - 2TET C43 68 1.174 2.626 0.546 - 2TET C44 69 1.213 2.511 0.614 - 2TET H20 70 1.498 2.444 0.455 - 2TET H21 71 1.435 2.647 0.330 - 2TET H22 72 1.203 2.927 0.051 - 2TET H23 73 1.209 3.157 -0.021 - 2TET H24 74 1.081 3.274 0.016 - 2TET H25 75 1.038 3.101 0.016 - 2TET H26 76 1.164 3.135 0.428 - 2TET H27 77 1.184 2.907 0.546 - 2TET H28 78 1.077 2.578 0.187 - 2TET H29 79 1.137 2.389 0.012 - 2TET H30 80 1.333 2.403 -0.112 - 2TET H31 81 1.396 2.809 0.041 - 2TET H32 82 1.558 2.707 -0.121 - 2TET H33 83 1.344 2.649 -0.293 - 2TET H34 84 1.541 2.439 -0.247 - 2TET H35 85 1.579 2.443 -0.074 - 2TET H36 86 1.689 2.524 -0.191 - 2TET H37 87 1.082 2.681 0.571 - 2TET H38 88 1.151 2.479 0.697 - 3TET C45 89 1.509 2.743 -0.374 - 3TET O5 90 1.623 2.785 -0.350 - 3TET C46 91 1.438 2.791 -0.500 - 3TET C47 92 1.492 2.896 -0.570 - 3TET C48 93 1.421 2.952 -0.678 - 3TET C49 94 1.304 2.895 -0.730 - 3TET C50 95 1.230 2.953 -0.848 - 3TET C51 96 1.296 2.991 -0.968 - 3TET C52 97 1.224 3.048 -1.070 - 3TET C53 98 1.088 3.069 -1.056 - 3TET O6 99 1.028 3.133 -1.158 - 3TET C54 100 0.905 3.196 -1.133 - 3TET C55 101 1.028 3.031 -0.936 - 3TET C56 102 1.094 2.965 -0.837 - 3TET C57 103 1.438 2.963 -0.994 - 3TET C58 104 1.495 2.830 -0.985 - 3TET C59 105 1.629 2.811 -1.012 - 3TET C60 106 1.710 2.915 -1.053 - 3TET C61 107 1.660 3.045 -1.069 - 3TET C62 108 1.523 3.068 -1.040 - 3TET C63 109 1.759 3.153 -1.114 - 3TET N3 110 1.768 3.249 -1.000 - 3TET C64 111 1.724 3.223 -1.239 - 3TET C65 112 1.252 2.783 -0.665 - 3TET C66 113 1.317 2.736 -0.547 - 3TET H39 114 1.590 2.935 -0.541 - 3TET H40 115 1.458 3.039 -0.731 - 3TET H41 116 1.275 3.073 -1.163 - 3TET H42 117 0.919 3.279 -1.064 - 3TET H43 118 0.829 3.126 -1.097 - 3TET H44 119 0.867 3.241 -1.225 - 3TET H45 120 0.922 3.045 -0.919 - 3TET H46 121 1.037 2.949 -0.746 - 3TET H47 122 1.439 2.743 -0.954 - 3TET H48 123 1.676 2.713 -1.003 - 3TET H49 124 1.813 2.889 -1.074 - 3TET H50 125 1.482 3.168 -1.047 - 3TET H51 126 1.857 3.105 -1.129 - 3TET H52 127 1.675 3.280 -0.973 - 3TET H53 128 1.642 3.293 -1.217 - 3TET H54 129 1.694 3.146 -1.310 - 3TET H55 130 1.812 3.278 -1.273 - 3TET H56 131 1.158 2.737 -0.695 - 3TET H57 132 1.262 2.659 -0.494 - 4TET C67 133 1.878 3.320 -0.954 - 4TET O7 134 1.980 3.298 -1.015 - 4TET C68 135 1.883 3.424 -0.853 - 4TET C69 136 1.995 3.515 -0.842 - 4TET C70 137 2.001 3.615 -0.738 - 4TET C71 138 1.889 3.629 -0.651 - 4TET C72 139 1.889 3.733 -0.545 - 4TET C73 140 1.787 3.830 -0.532 - 4TET C74 141 1.793 3.926 -0.425 - 4TET C75 142 1.901 3.918 -0.335 - 4TET O8 143 1.921 4.006 -0.232 - 4TET C76 144 1.863 4.135 -0.248 - 4TET C77 145 2.001 3.826 -0.353 - 4TET C78 146 1.998 3.737 -0.463 - 4TET C79 147 1.669 3.836 -0.624 - 4TET C80 148 1.541 3.847 -0.571 - 4TET C81 149 1.435 3.837 -0.654 - 4TET C82 150 1.450 3.821 -0.787 - 4TET C83 151 1.577 3.815 -0.843 - 4TET C84 152 1.688 3.825 -0.759 - 4TET C85 153 1.586 3.767 -0.990 - 4TET N4 154 1.616 3.629 -1.002 - 4TET C86 155 1.692 3.847 -1.066 - 4TET C87 156 1.784 3.535 -0.662 - 4TET C88 157 1.776 3.441 -0.762 - 4TET H58 158 2.079 3.508 -0.911 - 4TET H59 159 2.084 3.685 -0.740 - 4TET H60 160 1.713 3.999 -0.411 - 4TET H61 161 1.766 4.134 -0.199 - 4TET H62 162 1.852 4.161 -0.354 - 4TET H63 163 1.925 4.209 -0.195 - 4TET H64 164 2.090 3.823 -0.291 - 4TET H65 165 2.074 3.660 -0.455 - 4TET H66 166 1.530 3.857 -0.463 - 4TET H67 167 1.334 3.840 -0.617 - 4TET H68 168 1.362 3.801 -0.847 - 4TET H69 169 1.786 3.803 -0.798 - 4TET H70 170 1.491 3.785 -1.042 - 4TET H71 171 1.711 3.604 -0.976 - 4TET H72 172 1.694 3.816 -1.171 - 4TET H73 173 1.790 3.830 -1.020 - 4TET H74 174 1.675 3.954 -1.056 - 4TET H75 175 1.695 3.537 -0.598 - 4TET H76 176 1.684 3.384 -0.763 - 5CAP C89 177 2.155 2.736 0.871 - 5CAP O9 178 2.024 2.715 0.927 - 5CAP H77 179 2.154 2.711 0.764 - 5CAP H78 180 2.233 2.673 0.916 - 5CAP H79 181 2.178 2.842 0.887 - 6CAP C90 182 1.266 3.399 -0.854 - 6CAP C91 183 1.261 3.489 -0.978 - 6CAP C92 184 1.142 3.584 -0.966 - 6CAP C93 185 1.247 3.408 -1.100 - 6CAP O10 186 1.379 3.586 -0.986 - 6CAP C94 187 1.507 3.542 -0.985 - 6CAP O11 188 1.544 3.426 -0.969 - 6CAP H80 189 1.308 3.450 -0.766 - 6CAP H81 190 1.337 3.316 -0.865 - 6CAP H82 191 1.169 3.352 -0.834 - 6CAP H83 192 1.048 3.531 -0.952 - 6CAP H84 193 1.134 3.644 -1.058 - 6CAP H85 194 1.151 3.653 -0.881 - 6CAP H86 195 1.331 3.342 -1.118 - 6CAP H87 196 1.156 3.347 -1.097 - 6CAP H88 197 1.238 3.465 -1.192 - 4.34990 4.34990 4.34990 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64000.0 - 197 - 1TET C1 1 1.399 3.564 0.402 - 1TET O1 2 1.483 3.617 0.474 - 1TET C2 3 1.339 3.439 0.451 - 1TET C3 4 1.246 3.375 0.367 - 1TET C4 5 1.190 3.249 0.410 - 1TET C5 6 1.211 3.195 0.535 - 1TET C6 7 1.135 3.078 0.578 - 1TET C7 8 1.138 2.954 0.503 - 1TET C8 9 1.059 2.842 0.541 - 1TET C9 10 0.982 2.849 0.664 - 1TET O2 11 0.895 2.747 0.697 - 1TET C10 12 0.757 2.786 0.734 - 1TET C11 13 0.992 2.969 0.737 - 1TET C12 14 1.057 3.082 0.695 - 1TET C13 15 1.228 2.935 0.383 - 1TET C14 16 1.367 2.973 0.396 - 1TET C15 17 1.457 2.958 0.290 - 1TET C16 18 1.409 2.916 0.168 - 1TET C17 19 1.277 2.871 0.153 - 1TET C18 20 1.185 2.878 0.261 - 1TET C19 21 1.220 2.817 0.018 - 1TET N1 22 1.315 2.716 -0.035 - 1TET C20 23 1.201 2.928 -0.083 - 1TET C21 24 1.297 3.267 0.622 - 1TET C22 25 1.366 3.383 0.578 - 1TET H1 26 1.234 3.407 0.265 - 1TET H2 27 1.112 3.195 0.357 - 1TET H3 28 1.066 2.753 0.480 - 1TET H4 29 0.710 2.689 0.750 - 1TET H5 30 0.698 2.840 0.658 - 1TET H6 31 0.752 2.838 0.830 - 1TET H7 32 0.926 2.970 0.822 - 1TET H8 33 1.052 3.175 0.752 - 1TET H9 34 1.400 3.019 0.488 - 1TET H10 35 1.560 2.990 0.305 - 1TET H11 36 1.476 2.923 0.083 - 1TET H12 37 1.084 2.838 0.247 - 1TET H13 38 1.123 2.768 0.033 - 1TET H14 39 1.406 2.758 -0.051 - 1TET H15 40 1.238 2.894 -0.180 - 1TET H16 41 1.262 3.013 -0.051 - 1TET H17 42 1.100 2.969 -0.093 - 1TET H18 43 1.313 3.224 0.721 - 1TET H19 44 1.433 3.430 0.649 - 2TET C23 45 1.287 2.589 -0.073 - 2TET O3 46 1.170 2.545 -0.063 - 2TET C24 47 1.397 2.505 -0.121 - 2TET C25 48 1.532 2.530 -0.079 - 2TET C26 49 1.640 2.462 -0.129 - 2TET C27 50 1.617 2.365 -0.224 - 2TET C28 51 1.736 2.297 -0.275 - 2TET C29 52 1.766 2.309 -0.415 - 2TET C30 53 1.883 2.238 -0.459 - 2TET C31 54 1.964 2.163 -0.373 - 2TET O4 55 2.077 2.106 -0.434 - 2TET C32 56 2.168 2.044 -0.346 - 2TET C33 57 1.930 2.143 -0.237 - 2TET C34 58 1.813 2.216 -0.192 - 2TET C35 59 1.685 2.392 -0.514 - 2TET C36 60 1.667 2.348 -0.648 - 2TET C37 61 1.602 2.433 -0.739 - 2TET C38 62 1.547 2.555 -0.696 - 2TET C39 63 1.565 2.597 -0.566 - 2TET C40 64 1.640 2.521 -0.480 - 2TET C41 65 1.509 2.733 -0.523 - 2TET N2 66 1.601 2.808 -0.447 - 2TET C42 67 1.384 2.724 -0.439 - 2TET C43 68 1.491 2.336 -0.271 - 2TET C44 69 1.384 2.407 -0.220 - 2TET H20 70 1.562 2.596 0.001 - 2TET H21 71 1.741 2.487 -0.100 - 2TET H22 72 1.920 2.255 -0.560 - 2TET H23 73 2.257 2.002 -0.394 - 2TET H24 74 2.115 1.964 -0.293 - 2TET H25 75 2.202 2.113 -0.268 - 2TET H26 76 1.993 2.094 -0.163 - 2TET H27 77 1.780 2.218 -0.089 - 2TET H28 78 1.706 2.250 -0.673 - 2TET H29 79 1.598 2.403 -0.843 - 2TET H30 80 1.498 2.620 -0.767 - 2TET H31 81 1.668 2.547 -0.378 - 2TET H32 82 1.483 2.786 -0.615 - 2TET H33 83 1.643 2.763 -0.365 - 2TET H34 84 1.333 2.820 -0.444 - 2TET H35 85 1.395 2.695 -0.334 - 2TET H36 86 1.313 2.654 -0.482 - 2TET H37 87 1.478 2.264 -0.351 - 2TET H38 88 1.282 2.388 -0.251 - 3TET C45 89 1.670 2.923 -0.488 - 3TET O5 90 1.629 2.989 -0.583 - 3TET C46 91 1.790 2.965 -0.432 - 3TET C47 92 1.811 3.102 -0.405 - 3TET C48 93 1.935 3.146 -0.357 - 3TET C49 94 2.040 3.060 -0.331 - 3TET C50 95 2.165 3.113 -0.280 - 3TET C51 96 2.231 3.057 -0.171 - 3TET C52 97 2.357 3.100 -0.133 - 3TET C53 98 2.421 3.208 -0.196 - 3TET O6 99 2.541 3.240 -0.145 - 3TET C54 100 2.612 3.340 -0.223 - 3TET C55 101 2.356 3.262 -0.299 - 3TET C56 102 2.232 3.219 -0.347 - 3TET C57 103 2.178 2.945 -0.095 - 3TET C58 104 2.260 2.838 -0.060 - 3TET C59 105 2.203 2.726 -0.002 - 3TET C60 106 2.071 2.724 0.034 - 3TET C61 107 1.992 2.840 0.025 - 3TET C62 108 2.046 2.951 -0.048 - 3TET C63 109 1.843 2.829 0.062 - 3TET N3 110 1.770 2.948 0.026 - 3TET C64 111 1.834 2.818 0.213 - 3TET C65 112 2.019 2.924 -0.354 - 3TET C66 113 1.894 2.878 -0.408 - 3TET H39 114 1.739 3.181 -0.425 - 3TET H40 115 1.945 3.253 -0.343 - 3TET H41 116 2.407 3.055 -0.048 - 3TET H42 117 2.711 3.354 -0.178 - 3TET H43 118 2.562 3.437 -0.223 - 3TET H44 119 2.628 3.295 -0.322 - 3TET H45 120 2.399 3.343 -0.357 - 3TET H46 121 2.198 3.258 -0.442 - 3TET H47 122 2.362 2.835 -0.097 - 3TET H48 123 2.270 2.641 0.006 - 3TET H49 124 2.024 2.637 0.082 - 3TET H50 125 1.984 3.036 -0.072 - 3TET H51 126 1.802 2.742 0.010 - 3TET H52 127 1.807 3.039 0.056 - 3TET H53 128 1.732 2.793 0.242 - 3TET H54 129 1.864 2.911 0.260 - 3TET H55 130 1.899 2.749 0.266 - 3TET H56 131 2.100 2.855 -0.330 - 3TET H57 132 1.891 2.771 -0.428 - 4TET C67 133 1.682 2.957 -0.088 - 4TET O7 134 1.630 2.849 -0.121 - 4TET C68 135 1.642 3.090 -0.134 - 4TET C69 136 1.538 3.106 -0.234 - 4TET C70 137 1.503 3.231 -0.283 - 4TET C71 138 1.560 3.346 -0.241 - 4TET C72 139 1.503 3.476 -0.282 - 4TET C73 140 1.364 3.515 -0.277 - 4TET C74 141 1.324 3.635 -0.329 - 4TET C75 142 1.418 3.728 -0.385 - 4TET O8 143 1.387 3.855 -0.437 - 4TET C76 144 1.265 3.910 -0.413 - 4TET C77 145 1.557 3.691 -0.384 - 4TET C78 146 1.587 3.567 -0.336 - 4TET C79 147 1.263 3.423 -0.222 - 4TET C80 148 1.263 3.383 -0.090 - 4TET C81 149 1.166 3.293 -0.040 - 4TET C82 150 1.057 3.269 -0.116 - 4TET C83 151 1.055 3.315 -0.254 - 4TET C84 152 1.156 3.394 -0.303 - 4TET C85 153 0.944 3.280 -0.351 - 4TET N4 154 0.835 3.379 -0.339 - 4TET C86 155 0.882 3.146 -0.327 - 4TET C87 156 1.656 3.333 -0.141 - 4TET C88 157 1.705 3.209 -0.087 - 4TET H58 158 1.487 3.015 -0.265 - 4TET H59 159 1.421 3.228 -0.354 - 4TET H60 160 1.224 3.675 -0.329 - 4TET H61 161 1.267 4.016 -0.440 - 4TET H62 162 1.237 3.898 -0.308 - 4TET H63 163 1.190 3.855 -0.470 - 4TET H64 164 1.630 3.764 -0.420 - 4TET H65 165 1.690 3.534 -0.325 - 4TET H66 166 1.349 3.399 -0.026 - 4TET H67 167 1.187 3.250 0.058 - 4TET H68 168 0.981 3.198 -0.085 - 4TET H69 169 1.144 3.436 -0.402 - 4TET H70 170 0.991 3.277 -0.450 - 4TET H71 171 0.821 3.422 -0.247 - 4TET H72 172 0.963 3.073 -0.320 - 4TET H73 173 0.820 3.116 -0.412 - 4TET H74 174 0.825 3.144 -0.234 - 4TET H75 175 1.694 3.426 -0.102 - 4TET H76 176 1.782 3.206 -0.012 - 5CAP C89 177 1.384 3.745 0.242 - 5CAP O9 178 1.362 3.607 0.277 - 5CAP H77 179 1.481 3.745 0.192 - 5CAP H78 180 1.381 3.809 0.331 - 5CAP H79 181 1.311 3.764 0.162 - 6CAP C90 182 0.419 3.381 -0.476 - 6CAP C91 183 0.511 3.501 -0.455 - 6CAP C92 184 0.441 3.601 -0.367 - 6CAP C93 185 0.547 3.579 -0.586 - 6CAP O10 186 0.622 3.467 -0.377 - 6CAP C94 187 0.728 3.402 -0.426 - 6CAP O11 188 0.744 3.359 -0.545 - 6CAP H80 189 0.327 3.417 -0.522 - 6CAP H81 190 0.401 3.334 -0.379 - 6CAP H82 191 0.464 3.308 -0.543 - 6CAP H83 192 0.356 3.642 -0.422 - 6CAP H84 193 0.515 3.677 -0.339 - 6CAP H85 194 0.399 3.554 -0.278 - 6CAP H86 195 0.448 3.613 -0.621 - 6CAP H87 196 0.603 3.670 -0.566 - 6CAP H88 197 0.595 3.520 -0.664 - 4.37689 4.37689 4.37689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66000.0 - 197 - 1TET C1 1 0.767 2.793 0.878 - 1TET O1 2 0.770 2.734 0.987 - 1TET C2 3 0.894 2.847 0.824 - 1TET C3 4 1.013 2.851 0.899 - 1TET C4 5 1.134 2.899 0.852 - 1TET C5 6 1.139 2.962 0.722 - 1TET C6 7 1.265 3.014 0.666 - 1TET C7 8 1.318 2.974 0.538 - 1TET C8 9 1.435 3.035 0.489 - 1TET C9 10 1.509 3.125 0.564 - 1TET O2 11 1.626 3.177 0.508 - 1TET C10 12 1.724 3.239 0.595 - 1TET C11 13 1.452 3.170 0.686 - 1TET C12 14 1.337 3.109 0.732 - 1TET C13 15 1.262 2.864 0.459 - 1TET C14 16 1.201 2.748 0.521 - 1TET C15 17 1.159 2.639 0.442 - 1TET C16 18 1.169 2.640 0.300 - 1TET C17 19 1.234 2.745 0.236 - 1TET C18 20 1.276 2.858 0.315 - 1TET C19 21 1.254 2.747 0.087 - 1TET N1 22 1.393 2.787 0.061 - 1TET C20 23 1.158 2.847 0.024 - 1TET C21 24 1.016 2.970 0.649 - 1TET C22 25 0.905 2.911 0.697 - 1TET H1 26 1.021 2.809 0.998 - 1TET H2 27 1.225 2.890 0.908 - 1TET H3 28 1.488 2.997 0.402 - 1TET H4 29 1.749 3.165 0.673 - 1TET H5 30 1.679 3.323 0.649 - 1TET H6 31 1.812 3.269 0.539 - 1TET H7 32 1.497 3.251 0.742 - 1TET H8 33 1.305 3.143 0.831 - 1TET H9 34 1.175 2.734 0.625 - 1TET H10 35 1.114 2.551 0.488 - 1TET H11 36 1.127 2.558 0.244 - 1TET H12 37 1.327 2.939 0.265 - 1TET H13 38 1.241 2.647 0.045 - 1TET H14 39 1.445 2.812 0.145 - 1TET H15 40 1.185 2.857 -0.081 - 1TET H16 41 1.166 2.944 0.073 - 1TET H17 42 1.056 2.808 0.036 - 1TET H18 43 1.015 3.016 0.551 - 1TET H19 44 0.812 2.911 0.641 - 2TET C23 45 1.455 2.759 -0.053 - 2TET O3 46 1.400 2.718 -0.158 - 2TET C24 47 1.604 2.767 -0.062 - 2TET C25 48 1.673 2.719 -0.177 - 2TET C26 49 1.809 2.706 -0.178 - 2TET C27 50 1.889 2.762 -0.072 - 2TET C28 51 2.033 2.744 -0.080 - 2TET C29 52 2.118 2.857 -0.075 - 2TET C30 53 2.256 2.832 -0.074 - 2TET C31 54 2.313 2.700 -0.076 - 2TET O4 55 2.451 2.684 -0.060 - 2TET C32 56 2.512 2.553 -0.074 - 2TET C33 57 2.223 2.594 -0.088 - 2TET C34 58 2.081 2.617 -0.088 - 2TET C35 59 2.069 2.996 -0.070 - 2TET C36 60 2.109 3.081 0.039 - 2TET C37 61 2.054 3.209 0.043 - 2TET C38 62 1.966 3.250 -0.051 - 2TET C39 63 1.932 3.172 -0.165 - 2TET C40 64 1.987 3.044 -0.169 - 2TET C41 65 1.834 3.226 -0.275 - 2TET N2 66 1.771 3.120 -0.352 - 2TET C42 67 1.920 3.321 -0.355 - 2TET C43 68 1.821 2.820 0.034 - 2TET C44 69 1.683 2.819 0.035 - 2TET H20 70 1.612 2.676 -0.257 - 2TET H21 71 1.861 2.669 -0.266 - 2TET H22 72 2.323 2.917 -0.068 - 2TET H23 73 2.483 2.498 -0.165 - 2TET H24 74 2.483 2.483 0.005 - 2TET H25 75 2.620 2.555 -0.059 - 2TET H26 76 2.255 2.491 -0.102 - 2TET H27 77 2.007 2.538 -0.087 - 2TET H28 78 2.184 3.049 0.112 - 2TET H29 79 2.097 3.275 0.117 - 2TET H30 80 1.923 3.349 -0.038 - 2TET H31 81 1.971 2.978 -0.254 - 2TET H32 82 1.754 3.277 -0.222 - 2TET H33 83 1.814 3.028 -0.351 - 2TET H34 84 1.867 3.364 -0.440 - 2TET H35 85 2.007 3.279 -0.405 - 2TET H36 86 1.956 3.396 -0.284 - 2TET H37 87 1.875 2.870 0.114 - 2TET H38 88 1.635 2.864 0.122 - 3TET C45 89 1.674 3.141 -0.447 - 3TET O5 90 1.634 3.256 -0.469 - 3TET C46 91 1.617 3.040 -0.532 - 3TET C47 92 1.502 3.063 -0.607 - 3TET C48 93 1.452 2.961 -0.692 - 3TET C49 94 1.522 2.844 -0.706 - 3TET C50 95 1.477 2.737 -0.803 - 3TET C51 96 1.334 2.701 -0.824 - 3TET C52 97 1.304 2.610 -0.931 - 3TET C53 98 1.396 2.543 -1.007 - 3TET O6 99 1.365 2.457 -1.110 - 3TET C54 100 1.275 2.352 -1.077 - 3TET C55 101 1.529 2.578 -0.988 - 3TET C56 102 1.569 2.668 -0.886 - 3TET C57 103 1.228 2.764 -0.752 - 3TET C58 104 1.121 2.812 -0.823 - 3TET C59 105 1.004 2.861 -0.760 - 3TET C60 106 0.996 2.850 -0.622 - 3TET C61 107 1.109 2.804 -0.545 - 3TET C62 108 1.225 2.761 -0.610 - 3TET C63 109 1.095 2.800 -0.393 - 3TET N3 110 1.194 2.887 -0.327 - 3TET C64 111 1.105 2.656 -0.341 - 3TET C65 112 1.634 2.817 -0.624 - 3TET C66 113 1.675 2.913 -0.539 - 3TET H39 114 1.456 3.161 -0.605 - 3TET H40 115 1.364 2.980 -0.754 - 3TET H41 116 1.198 2.586 -0.947 - 3TET H42 117 1.284 2.319 -0.973 - 3TET H43 118 1.298 2.261 -1.134 - 3TET H44 119 1.172 2.384 -1.096 - 3TET H45 120 1.606 2.532 -1.049 - 3TET H46 121 1.676 2.684 -0.873 - 3TET H47 122 1.126 2.807 -0.931 - 3TET H48 123 0.921 2.906 -0.813 - 3TET H49 124 0.912 2.895 -0.568 - 3TET H50 125 1.300 2.723 -0.541 - 3TET H51 126 0.996 2.833 -0.361 - 3TET H52 127 1.275 2.843 -0.285 - 3TET H53 128 1.195 2.607 -0.379 - 3TET H54 129 1.023 2.589 -0.370 - 3TET H55 130 1.100 2.658 -0.232 - 3TET H56 131 1.686 2.722 -0.630 - 3TET H57 132 1.770 2.895 -0.486 - 4TET C67 133 1.186 3.028 -0.326 - 4TET O7 134 1.086 3.084 -0.368 - 4TET C68 135 1.287 3.107 -0.249 - 4TET C69 136 1.256 3.225 -0.188 - 4TET C70 137 1.338 3.298 -0.110 - 4TET C71 138 1.464 3.244 -0.081 - 4TET C72 139 1.570 3.298 0.012 - 4TET C73 140 1.599 3.436 0.019 - 4TET C74 141 1.689 3.475 0.122 - 4TET C75 142 1.760 3.386 0.205 - 4TET O8 143 1.845 3.425 0.302 - 4TET C76 144 1.908 3.550 0.290 - 4TET C77 145 1.738 3.250 0.188 - 4TET C78 146 1.645 3.213 0.096 - 4TET C79 147 1.544 3.536 -0.072 - 4TET C80 148 1.473 3.646 -0.022 - 4TET C81 149 1.419 3.744 -0.104 - 4TET C82 150 1.434 3.734 -0.243 - 4TET C83 151 1.509 3.626 -0.295 - 4TET C84 152 1.567 3.532 -0.208 - 4TET C85 153 1.530 3.621 -0.448 - 4TET N4 154 1.467 3.497 -0.498 - 4TET C86 155 1.679 3.627 -0.489 - 4TET C87 156 1.500 3.125 -0.139 - 4TET C88 157 1.414 3.058 -0.225 - 4TET H58 158 1.155 3.260 -0.208 - 4TET H59 159 1.298 3.388 -0.065 - 4TET H60 160 1.695 3.583 0.133 - 4TET H61 161 1.989 3.565 0.363 - 4TET H62 162 1.834 3.631 0.293 - 4TET H63 163 1.958 3.555 0.194 - 4TET H64 164 1.793 3.168 0.235 - 4TET H65 165 1.632 3.105 0.089 - 4TET H66 166 1.462 3.666 0.085 - 4TET H67 167 1.362 3.822 -0.053 - 4TET H68 168 1.403 3.815 -0.309 - 4TET H69 169 1.631 3.457 -0.252 - 4TET H70 170 1.481 3.701 -0.503 - 4TET H71 171 1.495 3.407 -0.459 - 4TET H72 172 1.688 3.609 -0.596 - 4TET H73 173 1.741 3.562 -0.428 - 4TET H74 174 1.714 3.730 -0.468 - 4TET H75 175 1.600 3.094 -0.109 - 4TET H76 176 1.452 2.966 -0.266 - 5CAP C89 177 0.535 2.747 0.855 - 5CAP O9 178 0.657 2.803 0.801 - 5CAP H77 179 0.537 2.637 0.852 - 5CAP H78 180 0.451 2.788 0.796 - 5CAP H79 181 0.537 2.783 0.957 - 6CAP C90 182 1.111 3.454 -0.731 - 6CAP C91 183 1.146 3.351 -0.616 - 6CAP C92 184 1.145 3.202 -0.656 - 6CAP C93 185 1.048 3.378 -0.499 - 6CAP O10 186 1.282 3.366 -0.569 - 6CAP C94 187 1.330 3.488 -0.530 - 6CAP O11 188 1.265 3.592 -0.519 - 6CAP H80 189 1.107 3.557 -0.693 - 6CAP H81 190 1.021 3.428 -0.787 - 6CAP H82 191 1.195 3.451 -0.801 - 6CAP H83 192 1.058 3.152 -0.613 - 6CAP H84 193 1.228 3.141 -0.619 - 6CAP H85 194 1.131 3.197 -0.764 - 6CAP H86 195 1.075 3.317 -0.413 - 6CAP H87 196 1.042 3.484 -0.475 - 6CAP H88 197 0.951 3.347 -0.540 - 4.36344 4.36344 4.36344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68000.0 - 197 - 1TET C1 1 1.493 2.607 -0.372 - 1TET O1 2 1.535 2.522 -0.447 - 1TET C2 3 1.422 2.566 -0.245 - 1TET C3 4 1.375 2.659 -0.154 - 1TET C4 5 1.310 2.619 -0.041 - 1TET C5 6 1.289 2.489 -0.007 - 1TET C6 7 1.228 2.444 0.119 - 1TET C7 8 1.120 2.507 0.180 - 1TET C8 9 1.083 2.470 0.311 - 1TET C9 10 1.142 2.357 0.378 - 1TET O2 11 1.092 2.329 0.506 - 1TET C10 12 1.166 2.242 0.594 - 1TET C11 13 1.248 2.295 0.314 - 1TET C12 14 1.291 2.340 0.190 - 1TET C13 15 1.045 2.620 0.119 - 1TET C14 16 0.992 2.616 -0.006 - 1TET C15 17 0.925 2.723 -0.059 - 1TET C16 18 0.900 2.837 0.019 - 1TET C17 19 0.953 2.852 0.147 - 1TET C18 20 1.026 2.744 0.196 - 1TET C19 21 0.936 2.983 0.218 - 1TET N1 22 1.055 3.005 0.301 - 1TET C20 23 0.814 2.969 0.311 - 1TET C21 24 1.333 2.394 -0.101 - 1TET C22 25 1.398 2.430 -0.216 - 1TET H1 26 1.381 2.765 -0.178 - 1TET H2 27 1.273 2.702 0.019 - 1TET H3 28 1.001 2.515 0.364 - 1TET H4 29 1.183 2.149 0.540 - 1TET H5 30 1.123 2.224 0.693 - 1TET H6 31 1.264 2.288 0.608 - 1TET H7 32 1.303 2.220 0.368 - 1TET H8 33 1.376 2.285 0.151 - 1TET H9 34 1.022 2.530 -0.065 - 1TET H10 35 0.884 2.717 -0.159 - 1TET H11 36 0.852 2.923 -0.026 - 1TET H12 37 1.074 2.751 0.293 - 1TET H13 38 0.913 3.065 0.149 - 1TET H14 39 1.076 2.937 0.374 - 1TET H15 40 0.789 3.063 0.361 - 1TET H16 41 0.823 2.885 0.381 - 1TET H17 42 0.727 2.945 0.249 - 1TET H18 43 1.319 2.286 -0.085 - 1TET H19 44 1.433 2.354 -0.283 - 2TET C23 45 1.135 3.114 0.295 - 2TET O3 46 1.108 3.201 0.218 - 2TET C24 47 1.242 3.134 0.394 - 2TET C25 48 1.275 3.029 0.484 - 2TET C26 49 1.386 3.040 0.569 - 2TET C27 50 1.459 3.157 0.567 - 2TET C28 51 1.581 3.165 0.649 - 2TET C29 52 1.704 3.211 0.604 - 2TET C30 53 1.811 3.220 0.688 - 2TET C31 54 1.802 3.180 0.821 - 2TET O4 55 1.912 3.188 0.896 - 2TET C32 56 1.930 3.102 1.010 - 2TET C33 57 1.673 3.140 0.866 - 2TET C34 58 1.566 3.124 0.782 - 2TET C35 59 1.733 3.235 0.457 - 2TET C36 60 1.778 3.364 0.416 - 2TET C37 61 1.810 3.383 0.278 - 2TET C38 62 1.804 3.273 0.192 - 2TET C39 63 1.764 3.144 0.230 - 2TET C40 64 1.733 3.131 0.362 - 2TET C41 65 1.754 3.036 0.128 - 2TET N2 66 1.621 3.041 0.075 - 2TET C42 67 1.770 2.899 0.192 - 2TET C43 68 1.424 3.262 0.479 - 2TET C44 69 1.322 3.247 0.389 - 2TET H20 70 1.217 2.938 0.497 - 2TET H21 71 1.415 2.961 0.637 - 2TET H22 72 1.904 3.269 0.662 - 2TET H23 73 1.901 3.000 0.985 - 2TET H24 74 1.875 3.147 1.093 - 2TET H25 75 2.038 3.088 1.026 - 2TET H26 76 1.660 3.120 0.972 - 2TET H27 77 1.466 3.099 0.816 - 2TET H28 78 1.790 3.453 0.478 - 2TET H29 79 1.852 3.479 0.251 - 2TET H30 80 1.829 3.281 0.087 - 2TET H31 81 1.702 3.034 0.400 - 2TET H32 82 1.834 3.038 0.053 - 2TET H33 83 1.542 3.065 0.135 - 2TET H34 84 1.865 2.894 0.248 - 2TET H35 85 1.763 2.820 0.116 - 2TET H36 86 1.682 2.878 0.253 - 2TET H37 87 1.486 3.351 0.479 - 2TET H38 88 1.290 3.328 0.325 - 3TET C45 89 1.588 3.047 -0.061 - 3TET O5 90 1.673 3.070 -0.145 - 3TET C46 91 1.445 3.039 -0.106 - 3TET C47 92 1.417 3.050 -0.242 - 3TET C48 93 1.278 3.053 -0.283 - 3TET C49 94 1.176 3.039 -0.189 - 3TET C50 95 1.038 3.068 -0.233 - 3TET C51 96 0.963 3.010 -0.343 - 3TET C52 97 0.826 3.046 -0.356 - 3TET C53 98 0.761 3.133 -0.268 - 3TET O6 99 0.622 3.164 -0.277 - 3TET C54 100 0.538 3.095 -0.367 - 3TET C55 101 0.832 3.184 -0.164 - 3TET C56 102 0.967 3.154 -0.148 - 3TET C57 103 1.027 2.931 -0.442 - 3TET C58 104 1.112 2.825 -0.402 - 3TET C59 105 1.183 2.748 -0.491 - 3TET C60 106 1.167 2.766 -0.626 - 3TET C61 107 1.096 2.878 -0.671 - 3TET C62 108 1.028 2.963 -0.576 - 3TET C63 109 1.094 2.909 -0.820 - 3TET N3 110 1.201 3.008 -0.844 - 3TET C64 111 0.960 2.972 -0.876 - 3TET C65 112 1.210 3.024 -0.050 - 3TET C66 113 1.343 3.033 -0.008 - 3TET H39 114 1.496 3.066 -0.315 - 3TET H40 115 1.261 3.068 -0.390 - 3TET H41 116 0.771 3.013 -0.443 - 3TET H42 117 0.526 2.987 -0.349 - 3TET H43 118 0.569 3.102 -0.471 - 3TET H44 119 0.444 3.150 -0.361 - 3TET H45 120 0.780 3.248 -0.092 - 3TET H46 121 1.014 3.201 -0.063 - 3TET H47 122 1.116 2.803 -0.296 - 3TET H48 123 1.245 2.666 -0.459 - 3TET H49 124 1.206 2.701 -0.704 - 3TET H50 125 0.975 3.051 -0.608 - 3TET H51 126 1.115 2.817 -0.876 - 3TET H52 127 1.202 3.093 -0.786 - 3TET H53 128 0.958 2.981 -0.984 - 3TET H54 129 0.958 3.071 -0.829 - 3TET H55 130 0.880 2.910 -0.834 - 3TET H56 131 1.133 3.029 0.026 - 3TET H57 132 1.366 3.041 0.098 - 4TET C67 133 1.309 2.983 -0.935 - 4TET O7 134 1.301 2.896 -1.022 - 4TET C68 135 1.433 3.072 -0.929 - 4TET C69 136 1.468 3.149 -0.811 - 4TET C70 137 1.580 3.240 -0.807 - 4TET C71 138 1.662 3.246 -0.921 - 4TET C72 139 1.772 3.342 -0.926 - 4TET C73 140 1.860 3.362 -0.816 - 4TET C74 141 1.951 3.471 -0.822 - 4TET C75 142 1.955 3.560 -0.928 - 4TET O8 143 2.035 3.671 -0.932 - 4TET C76 144 2.162 3.670 -0.866 - 4TET C77 145 1.874 3.534 -1.037 - 4TET C78 146 1.780 3.421 -1.038 - 4TET C79 147 1.863 3.275 -0.695 - 4TET C80 148 1.869 3.137 -0.703 - 4TET C81 149 1.879 3.056 -0.585 - 4TET C82 150 1.869 3.120 -0.460 - 4TET C83 151 1.876 3.260 -0.447 - 4TET C84 152 1.871 3.335 -0.567 - 4TET C85 153 1.880 3.343 -0.317 - 4TET N4 154 1.916 3.253 -0.203 - 4TET C86 155 1.738 3.401 -0.287 - 4TET C87 156 1.633 3.165 -1.032 - 4TET C88 157 1.518 3.082 -1.043 - 4TET H58 158 1.409 3.151 -0.720 - 4TET H59 159 1.599 3.299 -0.717 - 4TET H60 160 2.026 3.474 -0.743 - 4TET H61 161 2.222 3.588 -0.904 - 4TET H62 162 2.145 3.661 -0.759 - 4TET H63 163 2.217 3.761 -0.892 - 4TET H64 164 1.885 3.585 -1.132 - 4TET H65 165 1.708 3.423 -1.119 - 4TET H66 166 1.855 3.079 -0.793 - 4TET H67 167 1.887 2.948 -0.595 - 4TET H68 168 1.863 3.059 -0.369 - 4TET H69 169 1.871 3.443 -0.555 - 4TET H70 170 1.947 3.428 -0.334 - 4TET H71 171 1.847 3.189 -0.164 - 4TET H72 172 1.658 3.328 -0.303 - 4TET H73 173 1.725 3.487 -0.353 - 4TET H74 174 1.727 3.427 -0.181 - 4TET H75 175 1.700 3.171 -1.116 - 4TET H76 176 1.499 3.028 -1.135 - 5CAP C89 177 1.537 2.788 -0.518 - 5CAP O9 178 1.516 2.739 -0.388 - 5CAP H77 179 1.564 2.893 -0.501 - 5CAP H78 180 1.446 2.776 -0.577 - 5CAP H79 181 1.616 2.741 -0.575 - 6CAP C90 182 2.296 3.174 -0.001 - 6CAP C91 183 2.154 3.203 0.056 - 6CAP C92 184 2.157 3.345 0.122 - 6CAP C93 185 2.132 3.102 0.168 - 6CAP O10 186 2.051 3.178 -0.033 - 6CAP C94 187 2.036 3.265 -0.135 - 6CAP O11 188 2.117 3.347 -0.181 - 6CAP H80 189 2.370 3.189 0.077 - 6CAP H81 190 2.314 3.244 -0.082 - 6CAP H82 191 2.308 3.071 -0.037 - 6CAP H83 192 2.207 3.419 0.059 - 6CAP H84 193 2.214 3.344 0.216 - 6CAP H85 194 2.053 3.378 0.126 - 6CAP H86 195 2.038 3.112 0.221 - 6CAP H87 196 2.147 3.001 0.126 - 6CAP H88 197 2.202 3.124 0.249 - 4.36478 4.36478 4.36478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72000.0 - 197 - 1TET C1 1 2.233 2.331 1.493 - 1TET O1 2 2.190 2.258 1.578 - 1TET C2 3 2.146 2.431 1.441 - 1TET C3 4 2.175 2.500 1.325 - 1TET C4 5 2.082 2.596 1.272 - 1TET C5 6 1.975 2.641 1.346 - 1TET C6 7 1.881 2.749 1.309 - 1TET C7 8 1.820 2.758 1.180 - 1TET C8 9 1.736 2.865 1.146 - 1TET C9 10 1.706 2.970 1.235 - 1TET O2 11 1.621 3.064 1.197 - 1TET C10 12 1.654 3.204 1.241 - 1TET C11 13 1.754 2.950 1.363 - 1TET C12 14 1.844 2.852 1.395 - 1TET C13 15 1.836 2.649 1.080 - 1TET C14 16 1.800 2.521 1.117 - 1TET C15 17 1.813 2.416 1.023 - 1TET C16 18 1.854 2.446 0.894 - 1TET C17 19 1.890 2.575 0.854 - 1TET C18 20 1.880 2.676 0.947 - 1TET C19 21 1.924 2.619 0.713 - 1TET N1 22 1.806 2.589 0.637 - 1TET C20 23 2.039 2.541 0.654 - 1TET C21 24 1.946 2.571 1.466 - 1TET C22 25 2.030 2.464 1.507 - 1TET H1 26 2.264 2.477 1.267 - 1TET H2 27 2.112 2.653 1.185 - 1TET H3 28 1.679 2.867 1.053 - 1TET H4 29 1.759 3.234 1.233 - 1TET H5 30 1.613 3.228 1.339 - 1TET H6 31 1.601 3.270 1.171 - 1TET H7 32 1.737 3.025 1.440 - 1TET H8 33 1.892 2.855 1.493 - 1TET H9 34 1.766 2.497 1.216 - 1TET H10 35 1.787 2.314 1.049 - 1TET H11 36 1.860 2.362 0.827 - 1TET H12 37 1.904 2.779 0.925 - 1TET H13 38 1.951 2.725 0.719 - 1TET H14 39 1.765 2.496 0.652 - 1TET H15 40 2.133 2.580 0.694 - 1TET H16 41 2.036 2.559 0.547 - 1TET H17 42 2.032 2.433 0.673 - 1TET H18 43 1.870 2.608 1.533 - 1TET H19 44 2.009 2.420 1.605 - 2TET C23 45 1.713 2.685 0.598 - 2TET O3 46 1.739 2.805 0.620 - 2TET C24 47 1.597 2.644 0.517 - 2TET C25 48 1.511 2.744 0.467 - 2TET C26 49 1.407 2.716 0.379 - 2TET C27 50 1.380 2.582 0.343 - 2TET C28 51 1.259 2.544 0.251 - 2TET C29 52 1.244 2.601 0.121 - 2TET C30 53 1.136 2.561 0.043 - 2TET C31 54 1.035 2.466 0.084 - 2TET O4 55 0.934 2.420 0.012 - 2TET C32 56 0.869 2.509 -0.079 - 2TET C33 57 1.062 2.405 0.210 - 2TET C34 58 1.168 2.448 0.296 - 2TET C35 59 1.341 2.686 0.055 - 2TET C36 60 1.479 2.668 0.068 - 2TET C37 61 1.574 2.752 0.018 - 2TET C38 62 1.530 2.864 -0.059 - 2TET C39 63 1.391 2.891 -0.081 - 2TET C40 64 1.303 2.799 -0.024 - 2TET C41 65 1.341 3.015 -0.151 - 2TET N2 66 1.336 2.981 -0.294 - 2TET C42 67 1.421 3.140 -0.128 - 2TET C43 68 1.464 2.483 0.386 - 2TET C44 69 1.573 2.512 0.477 - 2TET H20 70 1.536 2.845 0.498 - 2TET H21 71 1.335 2.790 0.345 - 2TET H22 72 1.123 2.600 -0.058 - 2TET H23 73 0.865 2.609 -0.034 - 2TET H24 74 0.766 2.479 -0.102 - 2TET H25 75 0.917 2.504 -0.178 - 2TET H26 76 0.982 2.338 0.241 - 2TET H27 77 1.169 2.420 0.401 - 2TET H28 78 1.520 2.588 0.129 - 2TET H29 79 1.679 2.740 0.040 - 2TET H30 80 1.605 2.932 -0.099 - 2TET H31 81 1.201 2.829 -0.036 - 2TET H32 82 1.237 3.027 -0.122 - 2TET H33 83 1.411 2.924 -0.333 - 2TET H34 84 1.443 3.146 -0.021 - 2TET H35 85 1.366 3.229 -0.159 - 2TET H36 86 1.519 3.137 -0.178 - 2TET H37 87 1.447 2.380 0.355 - 2TET H38 88 1.633 2.427 0.506 - 3TET C45 89 1.246 3.031 -0.388 - 3TET O5 90 1.160 3.106 -0.345 - 3TET C46 91 1.261 2.993 -0.535 - 3TET C47 92 1.345 2.898 -0.574 - 3TET C48 93 1.345 2.855 -0.705 - 3TET C49 94 1.269 2.910 -0.804 - 3TET C50 95 1.266 2.859 -0.938 - 3TET C51 96 1.385 2.845 -1.014 - 3TET C52 97 1.371 2.782 -1.141 - 3TET C53 98 1.255 2.731 -1.196 - 3TET O6 99 1.257 2.663 -1.315 - 3TET C54 100 1.143 2.682 -1.393 - 3TET C55 101 1.140 2.740 -1.117 - 3TET C56 102 1.146 2.806 -0.993 - 3TET C57 103 1.517 2.897 -0.970 - 3TET C58 104 1.626 2.813 -0.978 - 3TET C59 105 1.749 2.855 -0.930 - 3TET C60 106 1.775 2.988 -0.897 - 3TET C61 107 1.664 3.077 -0.885 - 3TET C62 108 1.535 3.032 -0.918 - 3TET C63 109 1.692 3.217 -0.833 - 3TET N3 110 1.570 3.274 -0.783 - 3TET C64 111 1.760 3.304 -0.950 - 3TET C65 112 1.180 3.009 -0.756 - 3TET C66 113 1.176 3.053 -0.628 - 3TET H39 114 1.409 2.841 -0.507 - 3TET H40 115 1.403 2.769 -0.731 - 3TET H41 116 1.466 2.764 -1.191 - 3TET H42 117 1.113 2.787 -1.401 - 3TET H43 118 1.060 2.617 -1.363 - 3TET H44 119 1.179 2.661 -1.495 - 3TET H45 120 1.045 2.698 -1.149 - 3TET H46 121 1.056 2.807 -0.930 - 3TET H47 122 1.618 2.709 -1.008 - 3TET H48 123 1.828 2.781 -0.919 - 3TET H49 124 1.873 3.021 -0.863 - 3TET H50 125 1.447 3.095 -0.914 - 3TET H51 126 1.759 3.215 -0.747 - 3TET H52 127 1.515 3.336 -0.842 - 3TET H53 128 1.765 3.408 -0.918 - 3TET H54 129 1.692 3.312 -1.037 - 3TET H55 130 1.857 3.260 -0.972 - 3TET H56 131 1.117 3.053 -0.833 - 3TET H57 132 1.112 3.129 -0.585 - 4TET C67 133 1.516 3.258 -0.653 - 4TET O7 134 1.569 3.193 -0.570 - 4TET C68 135 1.390 3.331 -0.628 - 4TET C69 136 1.351 3.367 -0.496 - 4TET C70 137 1.237 3.437 -0.465 - 4TET C71 138 1.154 3.474 -0.573 - 4TET C72 139 1.033 3.560 -0.548 - 4TET C73 140 1.001 3.684 -0.610 - 4TET C74 141 0.892 3.762 -0.563 - 4TET C75 142 0.814 3.715 -0.460 - 4TET O8 143 0.716 3.802 -0.415 - 4TET C76 144 0.595 3.737 -0.368 - 4TET C77 145 0.837 3.588 -0.404 - 4TET C78 146 0.945 3.517 -0.449 - 4TET C79 147 1.092 3.753 -0.702 - 4TET C80 148 1.030 3.822 -0.812 - 4TET C81 149 1.105 3.884 -0.907 - 4TET C82 150 1.243 3.877 -0.900 - 4TET C83 151 1.313 3.818 -0.792 - 4TET C84 152 1.234 3.755 -0.693 - 4TET C85 153 1.464 3.806 -0.788 - 4TET N4 154 1.513 3.669 -0.811 - 4TET C86 155 1.527 3.852 -0.660 - 4TET C87 156 1.182 3.436 -0.704 - 4TET C88 157 1.308 3.368 -0.731 - 4TET H58 158 1.398 3.317 -0.413 - 4TET H59 159 1.208 3.466 -0.363 - 4TET H60 160 0.864 3.858 -0.605 - 4TET H61 161 0.612 3.694 -0.269 - 4TET H62 162 0.559 3.658 -0.434 - 4TET H63 163 0.515 3.811 -0.360 - 4TET H64 164 0.777 3.551 -0.322 - 4TET H65 165 0.956 3.419 -0.403 - 4TET H66 166 0.921 3.826 -0.824 - 4TET H67 167 1.055 3.925 -0.995 - 4TET H68 168 1.306 3.932 -0.969 - 4TET H69 169 1.278 3.704 -0.609 - 4TET H70 170 1.497 3.877 -0.863 - 4TET H71 171 1.512 3.608 -0.729 - 4TET H72 172 1.485 3.945 -0.621 - 4TET H73 173 1.635 3.864 -0.675 - 4TET H74 174 1.506 3.779 -0.582 - 4TET H75 175 1.113 3.449 -0.788 - 4TET H76 176 1.328 3.345 -0.835 - 5CAP C89 177 2.447 2.217 1.497 - 5CAP O9 178 2.355 2.319 1.437 - 5CAP H77 179 2.460 2.228 1.605 - 5CAP H78 180 2.541 2.220 1.442 - 5CAP H79 181 2.406 2.119 1.473 - 6CAP C90 182 1.333 3.550 -1.160 - 6CAP C91 183 1.450 3.641 -1.173 - 6CAP C92 184 1.418 3.763 -1.256 - 6CAP C93 185 1.562 3.573 -1.244 - 6CAP O10 186 1.497 3.695 -1.050 - 6CAP C94 187 1.503 3.613 -0.937 - 6CAP O11 188 1.527 3.494 -0.936 - 6CAP H80 189 1.259 3.590 -1.088 - 6CAP H81 190 1.359 3.451 -1.121 - 6CAP H82 191 1.276 3.540 -1.253 - 6CAP H83 192 1.411 3.734 -1.360 - 6CAP H84 193 1.493 3.843 -1.250 - 6CAP H85 194 1.323 3.805 -1.221 - 6CAP H86 195 1.651 3.633 -1.267 - 6CAP H87 196 1.588 3.482 -1.189 - 6CAP H88 197 1.520 3.541 -1.340 - 4.35052 4.35052 4.35052 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76000.0 - 197 - 1TET C1 1 1.798 1.984 0.945 - 1TET O1 2 1.834 1.898 0.864 - 1TET C2 3 1.660 2.048 0.923 - 1TET C3 4 1.625 2.162 0.990 - 1TET C4 5 1.500 2.223 0.962 - 1TET C5 6 1.410 2.166 0.874 - 1TET C6 7 1.273 2.222 0.856 - 1TET C7 8 1.249 2.359 0.821 - 1TET C8 9 1.118 2.406 0.818 - 1TET C9 10 1.008 2.323 0.849 - 1TET O2 11 0.881 2.372 0.852 - 1TET C10 12 0.769 2.287 0.893 - 1TET C11 13 1.035 2.190 0.876 - 1TET C12 14 1.162 2.140 0.874 - 1TET C13 15 1.362 2.449 0.790 - 1TET C14 16 1.466 2.426 0.698 - 1TET C15 17 1.567 2.509 0.677 - 1TET C16 18 1.572 2.619 0.762 - 1TET C17 19 1.478 2.647 0.855 - 1TET C18 20 1.369 2.562 0.870 - 1TET C19 21 1.490 2.774 0.935 - 1TET N1 22 1.505 2.888 0.841 - 1TET C20 23 1.617 2.760 1.014 - 1TET C21 24 1.445 2.047 0.812 - 1TET C22 25 1.576 1.991 0.831 - 1TET H1 26 1.698 2.199 1.061 - 1TET H2 27 1.482 2.320 1.009 - 1TET H3 28 1.110 2.510 0.786 - 1TET H4 29 0.784 2.253 0.995 - 1TET H5 30 0.756 2.196 0.834 - 1TET H6 31 0.675 2.342 0.881 - 1TET H7 32 0.957 2.124 0.914 - 1TET H8 33 1.176 2.035 0.899 - 1TET H9 34 1.455 2.341 0.632 - 1TET H10 35 1.635 2.496 0.593 - 1TET H11 36 1.649 2.691 0.739 - 1TET H12 37 1.287 2.583 0.939 - 1TET H13 38 1.404 2.794 0.999 - 1TET H14 39 1.582 2.883 0.776 - 1TET H15 40 1.696 2.722 0.948 - 1TET H16 41 1.602 2.679 1.088 - 1TET H17 42 1.644 2.849 1.071 - 1TET H18 43 1.372 2.001 0.747 - 1TET H19 44 1.602 1.898 0.781 - 2TET C23 45 1.434 3.008 0.851 - 2TET O3 46 1.339 3.008 0.928 - 2TET C24 47 1.473 3.122 0.765 - 2TET C25 48 1.565 3.104 0.662 - 2TET C26 49 1.605 3.215 0.591 - 2TET C27 50 1.547 3.343 0.607 - 2TET C28 51 1.593 3.457 0.527 - 2TET C29 52 1.584 3.460 0.383 - 2TET C30 53 1.632 3.574 0.319 - 2TET C31 54 1.687 3.681 0.383 - 2TET O4 55 1.732 3.782 0.307 - 2TET C32 56 1.823 3.881 0.354 - 2TET C33 57 1.703 3.677 0.524 - 2TET C34 58 1.646 3.573 0.600 - 2TET C35 59 1.527 3.357 0.298 - 2TET C36 60 1.412 3.285 0.336 - 2TET C37 61 1.366 3.180 0.252 - 2TET C38 62 1.419 3.152 0.132 - 2TET C39 63 1.535 3.214 0.093 - 2TET C40 64 1.587 3.316 0.173 - 2TET C41 65 1.593 3.179 -0.043 - 2TET N2 66 1.498 3.226 -0.148 - 2TET C42 67 1.628 3.034 -0.066 - 2TET C43 68 1.452 3.353 0.712 - 2TET C44 69 1.411 3.249 0.790 - 2TET H20 70 1.612 3.010 0.637 - 2TET H21 71 1.674 3.209 0.507 - 2TET H22 72 1.617 3.588 0.212 - 2TET H23 73 1.763 3.943 0.422 - 2TET H24 74 1.855 3.945 0.270 - 2TET H25 75 1.906 3.845 0.415 - 2TET H26 76 1.744 3.763 0.577 - 2TET H27 77 1.641 3.573 0.709 - 2TET H28 78 1.356 3.294 0.429 - 2TET H29 79 1.284 3.116 0.286 - 2TET H30 80 1.372 3.077 0.070 - 2TET H31 81 1.678 3.370 0.151 - 2TET H32 82 1.684 3.237 -0.058 - 2TET H33 83 1.401 3.244 -0.121 - 2TET H34 84 1.671 3.013 -0.165 - 2TET H35 85 1.537 2.973 -0.066 - 2TET H36 86 1.698 2.993 0.007 - 2TET H37 87 1.405 3.450 0.731 - 2TET H38 88 1.336 3.250 0.868 - 3TET C45 89 1.540 3.279 -0.264 - 3TET O5 90 1.660 3.270 -0.293 - 3TET C46 91 1.453 3.341 -0.363 - 3TET C47 92 1.510 3.386 -0.483 - 3TET C48 93 1.433 3.451 -0.583 - 3TET C49 94 1.293 3.453 -0.570 - 3TET C50 95 1.205 3.522 -0.669 - 3TET C51 96 1.077 3.484 -0.705 - 3TET C52 97 1.008 3.558 -0.803 - 3TET C53 98 1.059 3.674 -0.859 - 3TET O6 99 0.977 3.742 -0.945 - 3TET C54 100 1.022 3.857 -1.012 - 3TET C55 101 1.192 3.710 -0.832 - 3TET C56 102 1.264 3.641 -0.736 - 3TET C57 103 1.015 3.358 -0.664 - 3TET C58 104 0.887 3.358 -0.596 - 3TET C59 105 0.828 3.242 -0.557 - 3TET C60 106 0.893 3.122 -0.594 - 3TET C61 107 1.019 3.113 -0.655 - 3TET C62 108 1.079 3.237 -0.688 - 3TET C63 109 1.088 2.981 -0.679 - 3TET N3 110 1.236 2.992 -0.692 - 3TET C64 111 1.034 2.912 -0.807 - 3TET C65 112 1.244 3.424 -0.446 - 3TET C66 113 1.321 3.372 -0.342 - 3TET H39 114 1.617 3.376 -0.500 - 3TET H40 115 1.481 3.485 -0.673 - 3TET H41 116 0.911 3.533 -0.845 - 3TET H42 117 1.065 3.928 -0.942 - 3TET H43 118 0.943 3.909 -1.069 - 3TET H44 119 1.100 3.836 -1.085 - 3TET H45 120 1.238 3.793 -0.884 - 3TET H46 121 1.367 3.673 -0.715 - 3TET H47 122 0.838 3.448 -0.562 - 3TET H48 123 0.738 3.232 -0.498 - 3TET H49 124 0.846 3.029 -0.567 - 3TET H50 125 1.177 3.240 -0.733 - 3TET H51 126 1.075 2.910 -0.597 - 3TET H52 127 1.274 3.009 -0.785 - 3TET H53 128 1.062 2.963 -0.900 - 3TET H54 129 0.927 2.899 -0.790 - 3TET H55 130 1.082 2.814 -0.822 - 3TET H56 131 1.144 3.462 -0.428 - 3TET H57 132 1.281 3.353 -0.243 - 4TET C67 133 1.329 3.005 -0.588 - 4TET O7 134 1.295 2.986 -0.472 - 4TET C68 135 1.466 3.050 -0.608 - 4TET C69 136 1.568 3.014 -0.523 - 4TET C70 137 1.704 3.049 -0.544 - 4TET C71 138 1.741 3.135 -0.645 - 4TET C72 139 1.879 3.180 -0.659 - 4TET C73 140 1.942 3.210 -0.783 - 4TET C74 141 2.072 3.263 -0.777 - 4TET C75 142 2.139 3.274 -0.656 - 4TET O8 143 2.266 3.323 -0.658 - 4TET C76 144 2.359 3.286 -0.554 - 4TET C77 145 2.078 3.238 -0.537 - 4TET C78 146 1.951 3.193 -0.537 - 4TET C79 147 1.883 3.197 -0.919 - 4TET C80 148 1.866 3.298 -1.008 - 4TET C81 149 1.792 3.289 -1.127 - 4TET C82 150 1.740 3.162 -1.161 - 4TET C83 151 1.746 3.055 -1.069 - 4TET C84 152 1.822 3.072 -0.953 - 4TET C85 153 1.662 2.931 -1.098 - 4TET N4 154 1.554 2.927 -1.005 - 4TET C86 155 1.756 2.811 -1.082 - 4TET C87 156 1.640 3.182 -0.730 - 4TET C88 157 1.507 3.137 -0.717 - 4TET H58 158 1.547 2.951 -0.437 - 4TET H59 159 1.781 3.012 -0.478 - 4TET H60 160 2.118 3.292 -0.871 - 4TET H61 161 2.463 3.308 -0.579 - 4TET H62 162 2.360 3.180 -0.531 - 4TET H63 163 2.336 3.345 -0.466 - 4TET H64 164 2.127 3.257 -0.442 - 4TET H65 165 1.914 3.167 -0.439 - 4TET H66 166 1.906 3.396 -0.986 - 4TET H67 167 1.774 3.370 -1.197 - 4TET H68 168 1.670 3.149 -1.244 - 4TET H69 169 1.830 2.994 -0.879 - 4TET H70 170 1.627 2.937 -1.201 - 4TET H71 171 1.585 2.947 -0.910 - 4TET H72 172 1.700 2.716 -1.081 - 4TET H73 173 1.807 2.815 -0.985 - 4TET H74 174 1.829 2.807 -1.162 - 4TET H75 175 1.658 3.264 -0.799 - 4TET H76 176 1.436 3.189 -0.781 - 5CAP C89 177 1.971 1.922 1.095 - 5CAP O9 178 1.878 2.020 1.048 - 5CAP H77 179 2.034 1.964 1.174 - 5CAP H78 180 2.033 1.885 1.012 - 5CAP H79 181 1.913 1.838 1.133 - 6CAP C90 182 1.294 3.060 -1.363 - 6CAP C91 183 1.277 3.043 -1.214 - 6CAP C92 184 1.190 2.913 -1.190 - 6CAP C93 185 1.213 3.173 -1.162 - 6CAP O10 186 1.414 3.021 -1.162 - 6CAP C94 187 1.435 2.990 -1.037 - 6CAP O11 188 1.350 2.996 -0.948 - 6CAP H80 189 1.203 3.037 -1.418 - 6CAP H81 190 1.373 2.993 -1.398 - 6CAP H82 191 1.329 3.163 -1.382 - 6CAP H83 192 1.088 2.946 -1.210 - 6CAP H84 193 1.193 2.875 -1.087 - 6CAP H85 194 1.212 2.833 -1.262 - 6CAP H86 195 1.277 3.260 -1.178 - 6CAP H87 196 1.116 3.181 -1.212 - 6CAP H88 197 1.191 3.170 -1.055 - 4.36151 4.36151 4.36151 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78000.0 - 197 - 1TET C1 1 1.695 3.263 1.208 - 1TET O1 2 1.688 3.152 1.255 - 1TET C2 3 1.616 3.293 1.093 - 1TET C3 4 1.633 3.415 1.026 - 1TET C4 5 1.543 3.452 0.923 - 1TET C5 6 1.443 3.363 0.882 - 1TET C6 7 1.338 3.420 0.789 - 1TET C7 8 1.312 3.344 0.670 - 1TET C8 9 1.210 3.393 0.592 - 1TET C9 10 1.146 3.514 0.620 - 1TET O2 11 1.055 3.563 0.529 - 1TET C10 12 1.079 3.690 0.462 - 1TET C11 13 1.182 3.585 0.734 - 1TET C12 14 1.276 3.534 0.825 - 1TET C13 15 1.382 3.220 0.636 - 1TET C14 16 1.303 3.105 0.608 - 1TET C15 17 1.371 2.987 0.575 - 1TET C16 18 1.503 2.972 0.581 - 1TET C17 19 1.586 3.087 0.611 - 1TET C18 20 1.522 3.209 0.629 - 1TET C19 21 1.735 3.063 0.625 - 1TET N1 22 1.777 2.979 0.515 - 1TET C20 23 1.761 2.990 0.753 - 1TET C21 24 1.435 3.234 0.938 - 1TET C22 25 1.524 3.199 1.040 - 1TET H1 26 1.705 3.494 1.046 - 1TET H2 27 1.567 3.545 0.873 - 1TET H3 28 1.182 3.338 0.502 - 1TET H4 29 0.983 3.739 0.443 - 1TET H5 30 1.137 3.682 0.369 - 1TET H6 31 1.140 3.756 0.526 - 1TET H7 32 1.138 3.684 0.738 - 1TET H8 33 1.296 3.590 0.915 - 1TET H9 34 1.194 3.107 0.612 - 1TET H10 35 1.308 2.904 0.543 - 1TET H11 36 1.547 2.877 0.555 - 1TET H12 37 1.582 3.299 0.636 - 1TET H13 38 1.787 3.159 0.619 - 1TET H14 39 1.777 2.879 0.533 - 1TET H15 40 1.752 3.055 0.840 - 1TET H16 41 1.863 2.949 0.759 - 1TET H17 42 1.690 2.911 0.776 - 1TET H18 43 1.353 3.168 0.916 - 1TET H19 44 1.518 3.098 1.077 - 2TET C23 45 1.863 3.015 0.415 - 2TET O3 46 1.894 3.132 0.403 - 2TET C24 47 1.933 2.919 0.325 - 2TET C25 48 1.891 2.783 0.311 - 2TET C26 49 1.981 2.692 0.248 - 2TET C27 50 2.105 2.730 0.187 - 2TET C28 51 2.191 2.634 0.115 - 2TET C29 52 2.217 2.647 -0.021 - 2TET C30 53 2.293 2.551 -0.086 - 2TET C31 54 2.351 2.442 -0.020 - 2TET O4 55 2.422 2.356 -0.102 - 2TET C32 56 2.436 2.219 -0.063 - 2TET C33 57 2.321 2.427 0.118 - 2TET C34 58 2.246 2.526 0.188 - 2TET C35 59 2.146 2.737 -0.115 - 2TET C36 60 2.213 2.830 -0.206 - 2TET C37 61 2.140 2.917 -0.288 - 2TET C38 62 2.003 2.906 -0.287 - 2TET C39 63 1.938 2.820 -0.196 - 2TET C40 64 2.006 2.737 -0.110 - 2TET C41 65 1.787 2.809 -0.185 - 2TET N2 66 1.718 2.840 -0.310 - 2TET C42 67 1.729 2.907 -0.079 - 2TET C43 68 2.128 2.869 0.180 - 2TET C44 69 2.050 2.956 0.251 - 2TET H20 70 1.793 2.750 0.339 - 2TET H21 71 1.961 2.585 0.249 - 2TET H22 72 2.320 2.562 -0.190 - 2TET H23 73 2.341 2.175 -0.033 - 2TET H24 74 2.500 2.208 0.025 - 2TET H25 75 2.463 2.150 -0.145 - 2TET H26 76 2.363 2.347 0.179 - 2TET H27 77 2.218 2.502 0.290 - 2TET H28 78 2.322 2.829 -0.209 - 2TET H29 79 2.182 2.989 -0.357 - 2TET H30 80 1.946 2.958 -0.365 - 2TET H31 81 1.941 2.683 -0.041 - 2TET H32 82 1.764 2.706 -0.158 - 2TET H33 83 1.694 2.937 -0.332 - 2TET H34 84 1.753 3.011 -0.102 - 2TET H35 85 1.776 2.880 0.016 - 2TET H36 86 1.620 2.901 -0.073 - 2TET H37 87 2.205 2.915 0.119 - 2TET H38 88 2.080 3.061 0.248 - 3TET C45 89 1.638 2.748 -0.378 - 3TET O5 90 1.604 2.651 -0.317 - 3TET C46 91 1.594 2.771 -0.520 - 3TET C47 92 1.478 2.715 -0.574 - 3TET C48 93 1.437 2.739 -0.706 - 3TET C49 94 1.501 2.828 -0.791 - 3TET C50 95 1.465 2.849 -0.938 - 3TET C51 96 1.480 2.969 -1.011 - 3TET C52 97 1.445 2.973 -1.146 - 3TET C53 98 1.377 2.863 -1.208 - 3TET O6 99 1.336 2.880 -1.338 - 3TET C54 100 1.236 2.785 -1.387 - 3TET C55 101 1.361 2.749 -1.131 - 3TET C56 102 1.408 2.738 -1.000 - 3TET C57 103 1.535 3.095 -0.952 - 3TET C58 104 1.640 3.156 -1.023 - 3TET C59 105 1.703 3.270 -0.977 - 3TET C60 106 1.667 3.324 -0.854 - 3TET C61 107 1.556 3.270 -0.785 - 3TET C62 108 1.492 3.157 -0.836 - 3TET C63 109 1.509 3.338 -0.660 - 3TET N3 110 1.430 3.250 -0.577 - 3TET C64 111 1.420 3.452 -0.704 - 3TET C65 112 1.617 2.884 -0.740 - 3TET C66 113 1.656 2.862 -0.611 - 3TET H39 114 1.422 2.646 -0.510 - 3TET H40 115 1.345 2.690 -0.738 - 3TET H41 116 1.458 3.065 -1.200 - 3TET H42 117 1.144 2.811 -1.334 - 3TET H43 118 1.263 2.681 -1.373 - 3TET H44 119 1.218 2.796 -1.494 - 3TET H45 120 1.312 2.664 -1.177 - 3TET H46 121 1.393 2.644 -0.949 - 3TET H47 122 1.683 3.116 -1.114 - 3TET H48 123 1.785 3.318 -1.031 - 3TET H49 124 1.717 3.408 -0.808 - 3TET H50 125 1.406 3.125 -0.776 - 3TET H51 126 1.596 3.373 -0.603 - 3TET H52 127 1.330 3.266 -0.563 - 3TET H53 128 1.390 3.500 -0.610 - 3TET H54 129 1.332 3.421 -0.762 - 3TET H55 130 1.473 3.523 -0.769 - 3TET H56 131 1.680 2.957 -0.789 - 3TET H57 132 1.741 2.908 -0.561 - 4TET C67 133 1.468 3.152 -0.485 - 4TET O7 134 1.586 3.142 -0.451 - 4TET C68 135 1.374 3.056 -0.432 - 4TET C69 136 1.402 2.998 -0.307 - 4TET C70 137 1.316 2.901 -0.256 - 4TET C71 138 1.196 2.864 -0.325 - 4TET C72 139 1.115 2.744 -0.278 - 4TET C73 140 0.975 2.735 -0.296 - 4TET C74 141 0.903 2.616 -0.278 - 4TET C75 142 0.979 2.512 -0.230 - 4TET O8 143 0.919 2.388 -0.217 - 4TET C76 144 0.795 2.389 -0.139 - 4TET C77 145 1.122 2.515 -0.217 - 4TET C78 146 1.188 2.633 -0.240 - 4TET C79 147 0.898 2.854 -0.349 - 4TET C80 148 0.809 2.841 -0.459 - 4TET C81 149 0.752 2.959 -0.511 - 4TET C82 150 0.776 3.082 -0.467 - 4TET C83 151 0.857 3.102 -0.355 - 4TET C84 152 0.914 2.984 -0.301 - 4TET C85 153 0.919 3.240 -0.325 - 4TET N4 154 1.041 3.248 -0.404 - 4TET C86 155 0.939 3.274 -0.177 - 4TET C87 156 1.176 2.925 -0.449 - 4TET C88 157 1.262 3.021 -0.503 - 4TET H58 158 1.492 3.022 -0.254 - 4TET H59 159 1.340 2.849 -0.163 - 4TET H60 160 0.796 2.608 -0.292 - 4TET H61 161 0.801 2.305 -0.069 - 4TET H62 162 0.708 2.375 -0.204 - 4TET H63 163 0.779 2.481 -0.083 - 4TET H64 164 1.173 2.424 -0.188 - 4TET H65 165 1.295 2.639 -0.224 - 4TET H66 166 0.780 2.744 -0.498 - 4TET H67 167 0.687 2.951 -0.598 - 4TET H68 168 0.726 3.163 -0.519 - 4TET H69 169 0.974 3.000 -0.213 - 4TET H70 170 0.842 3.310 -0.357 - 4TET H71 171 1.098 3.163 -0.401 - 4TET H72 172 0.843 3.256 -0.128 - 4TET H73 173 0.965 3.377 -0.151 - 4TET H74 174 1.021 3.213 -0.136 - 4TET H75 175 1.099 2.894 -0.519 - 4TET H76 176 1.247 3.050 -0.606 - 5CAP C89 177 1.844 3.345 1.368 - 5CAP O9 178 1.777 3.363 1.248 - 5CAP H77 179 1.875 3.445 1.400 - 5CAP H78 180 1.938 3.293 1.348 - 5CAP H79 181 1.784 3.294 1.443 - 6CAP C90 182 1.060 3.599 -0.653 - 6CAP C91 183 0.949 3.491 -0.666 - 6CAP C92 184 0.949 3.424 -0.803 - 6CAP C93 185 0.814 3.560 -0.639 - 6CAP O10 186 0.948 3.407 -0.548 - 6CAP C94 187 1.046 3.327 -0.515 - 6CAP O11 188 1.152 3.311 -0.572 - 6CAP H80 189 1.054 3.679 -0.728 - 6CAP H81 190 1.158 3.552 -0.661 - 6CAP H82 191 1.048 3.639 -0.552 - 6CAP H83 192 1.050 3.388 -0.830 - 6CAP H84 193 0.913 3.493 -0.880 - 6CAP H85 194 0.880 3.339 -0.795 - 6CAP H86 195 0.796 3.579 -0.532 - 6CAP H87 196 0.799 3.650 -0.700 - 6CAP H88 197 0.739 3.487 -0.669 - 4.35928 4.35928 4.35928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82000.0 - 197 - 1TET C1 1 1.735 2.291 0.917 - 1TET O1 2 1.825 2.310 1.003 - 1TET C2 3 1.597 2.299 0.962 - 1TET C3 4 1.560 2.279 1.098 - 1TET C4 5 1.428 2.293 1.143 - 1TET C5 6 1.319 2.304 1.053 - 1TET C6 7 1.187 2.313 1.110 - 1TET C7 8 1.090 2.412 1.075 - 1TET C8 9 0.954 2.399 1.122 - 1TET C9 10 0.914 2.294 1.211 - 1TET O2 11 0.780 2.292 1.244 - 1TET C10 12 0.736 2.205 1.354 - 1TET C11 13 1.008 2.193 1.237 - 1TET C12 14 1.140 2.205 1.188 - 1TET C13 15 1.119 2.535 0.990 - 1TET C14 16 1.024 2.572 0.893 - 1TET C15 17 1.045 2.688 0.816 - 1TET C16 18 1.164 2.761 0.834 - 1TET C17 19 1.265 2.714 0.919 - 1TET C18 20 1.239 2.604 1.001 - 1TET C19 21 1.400 2.787 0.935 - 1TET N1 22 1.487 2.763 0.822 - 1TET C20 23 1.465 2.773 1.070 - 1TET C21 24 1.358 2.322 0.913 - 1TET C22 25 1.493 2.320 0.873 - 1TET H1 26 1.638 2.271 1.174 - 1TET H2 27 1.414 2.292 1.251 - 1TET H3 28 0.883 2.472 1.088 - 1TET H4 29 0.698 2.110 1.316 - 1TET H5 30 0.658 2.260 1.407 - 1TET H6 31 0.820 2.189 1.423 - 1TET H7 32 0.977 2.099 1.283 - 1TET H8 33 1.220 2.132 1.198 - 1TET H9 34 0.932 2.516 0.880 - 1TET H10 35 0.967 2.723 0.749 - 1TET H11 36 1.179 2.854 0.779 - 1TET H12 37 1.308 2.577 1.080 - 1TET H13 38 1.368 2.891 0.929 - 1TET H14 39 1.487 2.666 0.788 - 1TET H15 40 1.545 2.845 1.093 - 1TET H16 41 1.515 2.676 1.074 - 1TET H17 42 1.392 2.780 1.151 - 1TET H18 43 1.274 2.342 0.848 - 1TET H19 44 1.514 2.337 0.769 - 2TET C23 45 1.577 2.847 0.768 - 2TET O3 46 1.602 2.957 0.816 - 2TET C24 47 1.642 2.808 0.636 - 2TET C25 48 1.617 2.683 0.568 - 2TET C26 49 1.681 2.648 0.451 - 2TET C27 50 1.779 2.733 0.398 - 2TET C28 51 1.874 2.696 0.293 - 2TET C29 52 1.897 2.769 0.174 - 2TET C30 53 1.999 2.723 0.081 - 2TET C31 54 2.069 2.607 0.108 - 2TET O4 55 2.163 2.571 0.019 - 2TET C32 56 2.229 2.442 0.033 - 2TET C33 57 2.042 2.535 0.223 - 2TET C34 58 1.945 2.578 0.317 - 2TET C35 59 1.828 2.893 0.131 - 2TET C36 60 1.890 3.003 0.072 - 2TET C37 61 1.820 3.107 0.017 - 2TET C38 62 1.683 3.105 0.014 - 2TET C39 63 1.612 3.002 0.079 - 2TET C40 64 1.686 2.895 0.136 - 2TET C41 65 1.460 3.012 0.089 - 2TET N2 66 1.405 3.032 -0.044 - 2TET C42 67 1.410 3.132 0.175 - 2TET C43 68 1.803 2.863 0.459 - 2TET C44 69 1.736 2.895 0.576 - 2TET H20 70 1.547 2.615 0.617 - 2TET H21 71 1.658 2.553 0.402 - 2TET H22 72 2.005 2.766 -0.018 - 2TET H23 73 2.155 2.364 0.011 - 2TET H24 74 2.280 2.426 0.129 - 2TET H25 75 2.307 2.419 -0.041 - 2TET H26 76 2.103 2.449 0.251 - 2TET H27 77 1.936 2.526 0.412 - 2TET H28 78 1.998 3.012 0.066 - 2TET H29 79 1.871 3.184 -0.038 - 2TET H30 80 1.626 3.186 -0.031 - 2TET H31 81 1.635 2.808 0.175 - 2TET H32 82 1.426 2.918 0.133 - 2TET H33 83 1.456 3.080 -0.116 - 2TET H34 84 1.316 3.112 0.228 - 2TET H35 85 1.398 3.226 0.123 - 2TET H36 86 1.485 3.151 0.252 - 2TET H37 87 1.880 2.930 0.424 - 2TET H38 88 1.762 2.988 0.624 - 3TET C45 89 1.276 2.998 -0.081 - 3TET O5 90 1.192 2.967 0.004 - 3TET C46 91 1.230 2.996 -0.222 - 3TET C47 92 1.321 3.035 -0.319 - 3TET C48 93 1.277 3.043 -0.454 - 3TET C49 94 1.154 2.994 -0.495 - 3TET C50 95 1.113 2.995 -0.640 - 3TET C51 96 1.201 2.964 -0.752 - 3TET C52 97 1.156 2.972 -0.883 - 3TET C53 98 1.020 3.004 -0.914 - 3TET O6 99 0.990 2.995 -1.056 - 3TET C54 100 0.857 3.001 -1.097 - 3TET C55 101 0.934 3.029 -0.809 - 3TET C56 102 0.982 3.030 -0.672 - 3TET C57 103 1.342 2.927 -0.745 - 3TET C58 104 1.377 2.827 -0.646 - 3TET C59 105 1.512 2.818 -0.611 - 3TET C60 106 1.606 2.909 -0.662 - 3TET C61 107 1.574 3.001 -0.766 - 3TET C62 108 1.445 3.013 -0.807 - 3TET C63 109 1.688 3.071 -0.833 - 3TET N3 110 1.676 3.215 -0.829 - 3TET C64 111 1.706 3.026 -0.974 - 3TET C65 112 1.067 2.946 -0.395 - 3TET C66 113 1.099 2.953 -0.262 - 3TET H39 114 1.416 3.088 -0.306 - 3TET H40 115 1.349 3.079 -0.527 - 3TET H41 116 1.215 2.945 -0.970 - 3TET H42 117 0.805 3.090 -1.060 - 3TET H43 118 0.804 2.908 -1.072 - 3TET H44 119 0.861 3.010 -1.206 - 3TET H45 120 0.834 3.066 -0.830 - 3TET H46 121 0.913 3.059 -0.593 - 3TET H47 122 1.303 2.768 -0.594 - 3TET H48 123 1.546 2.735 -0.549 - 3TET H49 124 1.705 2.898 -0.619 - 3TET H50 125 1.409 3.087 -0.878 - 3TET H51 126 1.779 3.039 -0.781 - 3TET H52 127 1.581 3.251 -0.829 - 3TET H53 128 1.621 3.058 -1.035 - 3TET H54 129 1.702 2.916 -0.968 - 3TET H55 130 1.800 3.060 -1.019 - 3TET H56 131 0.964 2.929 -0.424 - 3TET H57 132 1.021 2.919 -0.195 - 4TET C67 133 1.771 3.299 -0.774 - 4TET O7 134 1.887 3.260 -0.748 - 4TET C68 135 1.733 3.437 -0.728 - 4TET C69 136 1.833 3.526 -0.697 - 4TET C70 137 1.813 3.656 -0.668 - 4TET C71 138 1.679 3.708 -0.652 - 4TET C72 139 1.657 3.851 -0.621 - 4TET C73 140 1.578 3.941 -0.694 - 4TET C74 141 1.579 4.076 -0.667 - 4TET C75 142 1.645 4.125 -0.554 - 4TET O8 143 1.625 4.257 -0.524 - 4TET C76 144 1.689 4.317 -0.406 - 4TET C77 145 1.712 4.033 -0.470 - 4TET C78 146 1.720 3.900 -0.502 - 4TET C79 147 1.507 3.904 -0.812 - 4TET C80 148 1.375 3.952 -0.833 - 4TET C81 149 1.284 3.897 -0.920 - 4TET C82 150 1.334 3.804 -1.016 - 4TET C83 151 1.469 3.765 -1.011 - 4TET C84 152 1.552 3.817 -0.913 - 4TET C85 153 1.518 3.667 -1.115 - 4TET N4 154 1.539 3.541 -1.049 - 4TET C86 155 1.637 3.718 -1.194 - 4TET C87 156 1.575 3.618 -0.671 - 4TET C88 157 1.598 3.484 -0.715 - 4TET H58 158 1.936 3.490 -0.690 - 4TET H59 159 1.900 3.719 -0.652 - 4TET H60 160 1.533 4.153 -0.728 - 4TET H61 161 1.662 4.421 -0.387 - 4TET H62 162 1.797 4.318 -0.426 - 4TET H63 163 1.669 4.253 -0.319 - 4TET H64 164 1.767 4.060 -0.381 - 4TET H65 165 1.766 3.839 -0.426 - 4TET H66 166 1.334 4.027 -0.769 - 4TET H67 167 1.184 3.935 -0.936 - 4TET H68 168 1.282 3.778 -1.108 - 4TET H69 169 1.654 3.779 -0.906 - 4TET H70 170 1.439 3.664 -1.192 - 4TET H71 171 1.566 3.547 -0.952 - 4TET H72 172 1.683 3.637 -1.252 - 4TET H73 173 1.713 3.764 -1.130 - 4TET H74 174 1.617 3.801 -1.263 - 4TET H75 175 1.475 3.653 -0.652 - 4TET H76 176 1.518 3.413 -0.736 - 5CAP C89 177 1.898 2.254 0.749 - 5CAP O9 178 1.760 2.271 0.787 - 5CAP H77 179 1.958 2.343 0.767 - 5CAP H78 180 1.894 2.218 0.645 - 5CAP H79 181 1.949 2.187 0.819 - 6CAP C90 182 1.238 3.372 -1.355 - 6CAP C91 183 1.312 3.322 -1.230 - 6CAP C92 184 1.410 3.215 -1.275 - 6CAP C93 185 1.208 3.253 -1.134 - 6CAP O10 186 1.371 3.442 -1.173 - 6CAP C94 187 1.461 3.430 -1.070 - 6CAP O11 188 1.470 3.340 -0.982 - 6CAP H80 189 1.146 3.423 -1.327 - 6CAP H81 190 1.195 3.291 -1.416 - 6CAP H82 191 1.304 3.436 -1.414 - 6CAP H83 192 1.451 3.161 -1.189 - 6CAP H84 193 1.496 3.246 -1.337 - 6CAP H85 194 1.363 3.142 -1.341 - 6CAP H86 195 1.147 3.320 -1.073 - 6CAP H87 196 1.137 3.193 -1.191 - 6CAP H88 197 1.264 3.193 -1.063 - 4.36736 4.36736 4.36736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92000.0 - 197 - 1TET C1 1 1.951 3.534 0.926 - 1TET O1 2 2.008 3.636 0.877 - 1TET C2 3 1.822 3.481 0.864 - 1TET C3 4 1.768 3.552 0.755 - 1TET C4 5 1.640 3.518 0.711 - 1TET C5 6 1.574 3.409 0.764 - 1TET C6 7 1.444 3.364 0.709 - 1TET C7 8 1.410 3.354 0.572 - 1TET C8 9 1.289 3.296 0.538 - 1TET C9 10 1.189 3.253 0.623 - 1TET O2 11 1.074 3.197 0.574 - 1TET C10 12 0.964 3.185 0.668 - 1TET C11 13 1.223 3.267 0.757 - 1TET C12 14 1.342 3.322 0.796 - 1TET C13 15 1.507 3.396 0.467 - 1TET C14 16 1.468 3.496 0.379 - 1TET C15 17 1.559 3.544 0.288 - 1TET C16 18 1.692 3.498 0.284 - 1TET C17 19 1.729 3.392 0.370 - 1TET C18 20 1.639 3.340 0.464 - 1TET C19 21 1.866 3.331 0.360 - 1TET N1 22 1.876 3.189 0.341 - 1TET C20 23 1.930 3.356 0.494 - 1TET C21 24 1.634 3.329 0.865 - 1TET C22 25 1.761 3.365 0.914 - 1TET H1 26 1.819 3.637 0.707 - 1TET H2 27 1.592 3.585 0.638 - 1TET H3 28 1.265 3.292 0.432 - 1TET H4 29 0.956 3.282 0.718 - 1TET H5 30 0.985 3.113 0.747 - 1TET H6 31 0.871 3.165 0.612 - 1TET H7 32 1.155 3.228 0.832 - 1TET H8 33 1.359 3.335 0.903 - 1TET H9 34 1.368 3.537 0.385 - 1TET H10 35 1.529 3.616 0.212 - 1TET H11 36 1.763 3.537 0.211 - 1TET H12 37 1.664 3.265 0.539 - 1TET H13 38 1.913 3.381 0.275 - 1TET H14 39 1.806 3.129 0.385 - 1TET H15 40 2.028 3.308 0.500 - 1TET H16 41 1.866 3.329 0.579 - 1TET H17 42 1.958 3.462 0.490 - 1TET H18 43 1.589 3.245 0.917 - 1TET H19 44 1.791 3.327 1.011 - 2TET C23 45 1.978 3.120 0.269 - 2TET O3 46 2.068 3.190 0.217 - 2TET C24 47 1.979 2.975 0.253 - 2TET C25 48 2.053 2.914 0.153 - 2TET C26 49 2.045 2.776 0.130 - 2TET C27 50 1.956 2.697 0.210 - 2TET C28 51 1.947 2.546 0.196 - 2TET C29 52 1.951 2.482 0.067 - 2TET C30 53 1.951 2.344 0.071 - 2TET C31 54 1.944 2.267 0.193 - 2TET O4 55 1.943 2.134 0.203 - 2TET C32 56 1.942 2.059 0.073 - 2TET C33 57 1.938 2.333 0.316 - 2TET C34 58 1.939 2.466 0.313 - 2TET C35 59 1.945 2.540 -0.063 - 2TET C36 60 2.047 2.513 -0.160 - 2TET C37 61 2.042 2.584 -0.280 - 2TET C38 62 1.944 2.686 -0.295 - 2TET C39 63 1.833 2.710 -0.206 - 2TET C40 64 1.842 2.631 -0.089 - 2TET C41 65 1.739 2.819 -0.224 - 2TET N2 66 1.674 2.810 -0.354 - 2TET C42 67 1.807 2.951 -0.206 - 2TET C43 68 1.883 2.762 0.305 - 2TET C44 69 1.897 2.895 0.334 - 2TET H20 70 2.119 2.975 0.093 - 2TET H21 71 2.101 2.730 0.050 - 2TET H22 72 1.946 2.294 -0.025 - 2TET H23 73 1.849 2.076 0.017 - 2TET H24 74 1.955 1.953 0.093 - 2TET H25 75 2.025 2.091 0.011 - 2TET H26 76 1.923 2.270 0.403 - 2TET H27 77 1.925 2.524 0.404 - 2TET H28 78 2.121 2.436 -0.147 - 2TET H29 79 2.113 2.570 -0.361 - 2TET H30 80 1.942 2.751 -0.382 - 2TET H31 81 1.769 2.640 -0.008 - 2TET H32 82 1.661 2.807 -0.148 - 2TET H33 83 1.719 2.856 -0.433 - 2TET H34 84 1.881 2.965 -0.285 - 2TET H35 85 1.859 2.958 -0.110 - 2TET H36 86 1.730 3.029 -0.211 - 2TET H37 87 1.813 2.702 0.363 - 2TET H38 88 1.851 2.931 0.425 - 3TET C45 89 1.551 2.758 -0.380 - 3TET O5 90 1.481 2.711 -0.293 - 3TET C46 91 1.501 2.746 -0.525 - 3TET C47 92 1.579 2.766 -0.638 - 3TET C48 93 1.527 2.748 -0.771 - 3TET C49 94 1.393 2.722 -0.798 - 3TET C50 95 1.342 2.702 -0.932 - 3TET C51 96 1.380 2.783 -1.039 - 3TET C52 97 1.353 2.749 -1.172 - 3TET C53 98 1.277 2.630 -1.208 - 3TET O6 99 1.248 2.585 -1.336 - 3TET C54 100 1.300 2.653 -1.451 - 3TET C55 101 1.234 2.555 -1.101 - 3TET C56 102 1.265 2.587 -0.968 - 3TET C57 103 1.455 2.907 -1.018 - 3TET C58 104 1.564 2.938 -1.100 - 3TET C59 105 1.639 3.055 -1.086 - 3TET C60 106 1.604 3.151 -0.989 - 3TET C61 107 1.491 3.127 -0.905 - 3TET C62 108 1.415 3.006 -0.924 - 3TET C63 109 1.455 3.234 -0.803 - 3TET N3 110 1.400 3.167 -0.686 - 3TET C64 111 1.357 3.336 -0.863 - 3TET C65 112 1.312 2.696 -0.680 - 3TET C66 113 1.370 2.708 -0.548 - 3TET H39 114 1.681 2.800 -0.620 - 3TET H40 115 1.593 2.763 -0.856 - 3TET H41 116 1.380 2.817 -1.252 - 3TET H42 117 1.407 2.636 -1.470 - 3TET H43 118 1.284 2.761 -1.444 - 3TET H44 119 1.242 2.626 -1.540 - 3TET H45 120 1.176 2.468 -1.128 - 3TET H46 121 1.226 2.524 -0.888 - 3TET H47 122 1.604 2.864 -1.167 - 3TET H48 123 1.726 3.067 -1.148 - 3TET H49 124 1.666 3.239 -0.977 - 3TET H50 125 1.332 2.995 -0.856 - 3TET H51 126 1.547 3.288 -0.781 - 3TET H52 127 1.301 3.185 -0.673 - 3TET H53 128 1.395 3.374 -0.959 - 3TET H54 129 1.339 3.419 -0.794 - 3TET H55 130 1.259 3.288 -0.870 - 3TET H56 131 1.211 2.659 -0.692 - 3TET H57 132 1.310 2.678 -0.463 - 4TET C67 133 1.469 3.125 -0.575 - 4TET O7 134 1.591 3.132 -0.573 - 4TET C68 135 1.404 3.072 -0.457 - 4TET C69 136 1.466 3.081 -0.331 - 4TET C70 137 1.409 3.027 -0.217 - 4TET C71 138 1.282 2.965 -0.221 - 4TET C72 139 1.224 2.931 -0.091 - 4TET C73 140 1.092 2.970 -0.046 - 4TET C74 141 1.036 2.918 0.073 - 4TET C75 142 1.119 2.841 0.153 - 4TET O8 143 1.081 2.800 0.273 - 4TET C76 144 1.017 2.897 0.367 - 4TET C77 145 1.252 2.802 0.112 - 4TET C78 146 1.304 2.853 -0.007 - 4TET C79 147 1.006 3.066 -0.120 - 4TET C80 148 0.870 3.039 -0.141 - 4TET C81 149 0.787 3.137 -0.198 - 4TET C82 150 0.842 3.257 -0.243 - 4TET C83 151 0.977 3.283 -0.228 - 4TET C84 152 1.061 3.188 -0.166 - 4TET C85 153 1.029 3.418 -0.282 - 4TET N4 154 1.118 3.380 -0.393 - 4TET C86 155 1.116 3.491 -0.179 - 4TET C87 156 1.219 2.955 -0.350 - 4TET C88 157 1.274 3.011 -0.464 - 4TET H58 158 1.557 3.137 -0.322 - 4TET H59 159 1.456 3.045 -0.121 - 4TET H60 160 0.937 2.954 0.099 - 4TET H61 161 1.012 2.852 0.466 - 4TET H62 162 0.917 2.913 0.324 - 4TET H63 163 1.074 2.989 0.370 - 4TET H64 164 1.301 2.741 0.188 - 4TET H65 165 1.403 2.827 -0.044 - 4TET H66 166 0.831 2.946 -0.099 - 4TET H67 167 0.683 3.107 -0.210 - 4TET H68 168 0.785 3.334 -0.295 - 4TET H69 169 1.168 3.200 -0.151 - 4TET H70 170 0.955 3.484 -0.328 - 4TET H71 171 1.212 3.348 -0.369 - 4TET H72 172 1.163 3.582 -0.217 - 4TET H73 173 1.187 3.424 -0.129 - 4TET H74 174 1.051 3.514 -0.094 - 4TET H75 175 1.126 2.901 -0.353 - 4TET H76 176 1.224 2.997 -0.558 - 5CAP C89 177 2.119 3.511 1.090 - 5CAP O9 178 2.005 3.454 1.027 - 5CAP H77 179 2.162 3.452 1.173 - 5CAP H78 180 2.098 3.614 1.119 - 5CAP H79 181 2.202 3.513 1.018 - 6CAP C90 182 0.896 3.259 -0.762 - 6CAP C91 183 0.866 3.242 -0.609 - 6CAP C92 184 0.900 3.095 -0.566 - 6CAP C93 185 0.716 3.278 -0.581 - 6CAP O10 186 0.936 3.337 -0.533 - 6CAP C94 187 1.069 3.325 -0.508 - 6CAP O11 188 1.156 3.274 -0.571 - 6CAP H80 189 0.838 3.180 -0.812 - 6CAP H81 190 1.002 3.242 -0.780 - 6CAP H82 191 0.862 3.355 -0.802 - 6CAP H83 192 0.902 3.089 -0.456 - 6CAP H84 193 0.994 3.054 -0.603 - 6CAP H85 194 0.818 3.028 -0.598 - 6CAP H86 195 0.698 3.265 -0.473 - 6CAP H87 196 0.694 3.381 -0.611 - 6CAP H88 197 0.655 3.214 -0.645 - 4.34119 4.34119 4.34119 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108000.0 - 197 - 1TET C1 1 1.360 2.006 0.301 - 1TET O1 2 1.398 2.098 0.227 - 1TET C2 3 1.317 2.045 0.439 - 1TET C3 4 1.269 1.946 0.529 - 1TET C4 5 1.234 1.980 0.662 - 1TET C5 6 1.231 2.112 0.704 - 1TET C6 7 1.177 2.149 0.830 - 1TET C7 8 1.092 2.260 0.852 - 1TET C8 9 1.047 2.277 0.980 - 1TET C9 10 1.089 2.201 1.086 - 1TET O2 11 1.057 2.256 1.207 - 1TET C10 12 1.042 2.165 1.315 - 1TET C11 13 1.171 2.093 1.071 - 1TET C12 14 1.209 2.064 0.939 - 1TET C13 15 1.037 2.345 0.747 - 1TET C14 16 0.984 2.294 0.624 - 1TET C15 17 0.946 2.377 0.518 - 1TET C16 18 0.940 2.514 0.544 - 1TET C17 19 0.973 2.567 0.668 - 1TET C18 20 1.030 2.482 0.763 - 1TET C19 21 0.991 2.717 0.692 - 1TET N1 22 1.128 2.748 0.716 - 1TET C20 23 0.909 2.765 0.809 - 1TET C21 24 1.287 2.209 0.623 - 1TET C22 25 1.326 2.175 0.495 - 1TET H1 26 1.263 1.843 0.497 - 1TET H2 27 1.190 1.904 0.726 - 1TET H3 28 0.987 2.366 0.999 - 1TET H4 29 1.138 2.144 1.363 - 1TET H5 30 1.001 2.070 1.281 - 1TET H6 31 0.962 2.200 1.380 - 1TET H7 32 1.210 2.030 1.150 - 1TET H8 33 1.271 1.977 0.926 - 1TET H9 34 0.988 2.187 0.604 - 1TET H10 35 0.901 2.333 0.429 - 1TET H11 36 0.897 2.578 0.468 - 1TET H12 37 1.069 2.525 0.855 - 1TET H13 38 0.951 2.768 0.604 - 1TET H14 39 1.172 2.712 0.801 - 1TET H15 40 0.807 2.729 0.797 - 1TET H16 41 0.906 2.875 0.806 - 1TET H17 42 0.956 2.739 0.904 - 1TET H18 43 1.281 2.315 0.646 - 1TET H19 44 1.366 2.251 0.429 - 2TET C23 45 1.210 2.790 0.607 - 2TET O3 46 1.161 2.819 0.500 - 2TET C24 47 1.358 2.804 0.626 - 2TET C25 48 1.428 2.714 0.710 - 2TET C26 49 1.571 2.730 0.724 - 2TET C27 50 1.640 2.833 0.661 - 2TET C28 51 1.784 2.839 0.682 - 2TET C29 52 1.873 2.870 0.572 - 2TET C30 53 2.013 2.869 0.603 - 2TET C31 54 2.067 2.850 0.729 - 2TET O4 55 2.203 2.871 0.739 - 2TET C32 56 2.257 2.927 0.852 - 2TET C33 57 1.984 2.818 0.837 - 2TET C34 58 1.844 2.811 0.810 - 2TET C35 59 1.836 2.879 0.434 - 2TET C36 60 1.777 2.768 0.367 - 2TET C37 61 1.735 2.785 0.235 - 2TET C38 62 1.756 2.901 0.164 - 2TET C39 63 1.824 3.009 0.221 - 2TET C40 64 1.863 2.996 0.355 - 2TET C41 65 1.865 3.131 0.132 - 2TET N2 66 1.745 3.197 0.090 - 2TET C42 67 1.949 3.094 0.013 - 2TET C43 68 1.569 2.930 0.580 - 2TET C44 69 1.429 2.904 0.555 - 2TET H20 70 1.374 2.630 0.753 - 2TET H21 71 1.614 2.652 0.785 - 2TET H22 72 2.081 2.894 0.522 - 2TET H23 73 2.181 2.964 0.922 - 2TET H24 74 2.317 3.014 0.826 - 2TET H25 75 2.312 2.852 0.911 - 2TET H26 76 2.021 2.806 0.939 - 2TET H27 77 1.777 2.799 0.896 - 2TET H28 78 1.773 2.670 0.410 - 2TET H29 79 1.686 2.704 0.180 - 2TET H30 80 1.721 2.908 0.061 - 2TET H31 81 1.913 3.081 0.400 - 2TET H32 82 1.924 3.197 0.198 - 2TET H33 83 1.666 3.148 0.047 - 2TET H34 84 1.889 3.049 -0.066 - 2TET H35 85 2.031 3.022 0.024 - 2TET H36 86 1.994 3.185 -0.029 - 2TET H37 87 1.636 3.007 0.543 - 2TET H38 88 1.377 2.965 0.481 - 3TET C45 89 1.735 3.339 0.091 - 3TET O5 90 1.821 3.406 0.152 - 3TET C46 91 1.613 3.406 0.039 - 3TET C47 92 1.598 3.548 0.033 - 3TET C48 93 1.486 3.608 -0.018 - 3TET C49 94 1.385 3.531 -0.074 - 3TET C50 95 1.260 3.595 -0.108 - 3TET C51 96 1.194 3.568 -0.230 - 3TET C52 97 1.073 3.630 -0.259 - 3TET C53 98 1.010 3.715 -0.167 - 3TET O6 99 0.886 3.774 -0.192 - 3TET C54 100 0.813 3.739 -0.310 - 3TET C55 101 1.073 3.741 -0.043 - 3TET C56 102 1.193 3.685 -0.014 - 3TET C57 103 1.253 3.487 -0.344 - 3TET C58 104 1.160 3.404 -0.414 - 3TET C59 105 1.206 3.308 -0.510 - 3TET C60 106 1.340 3.314 -0.548 - 3TET C61 107 1.429 3.394 -0.478 - 3TET C62 108 1.386 3.489 -0.382 - 3TET C63 109 1.579 3.387 -0.512 - 3TET N3 110 1.600 3.426 -0.651 - 3TET C64 111 1.641 3.250 -0.470 - 3TET C65 112 1.398 3.389 -0.075 - 3TET C66 113 1.505 3.326 -0.015 - 3TET H39 114 1.679 3.610 0.068 - 3TET H40 115 1.479 3.714 -0.001 - 3TET H41 116 1.024 3.614 -0.353 - 3TET H42 117 0.849 3.794 -0.397 - 3TET H43 118 0.706 3.762 -0.302 - 3TET H44 119 0.816 3.631 -0.327 - 3TET H45 120 1.025 3.812 0.024 - 3TET H46 121 1.242 3.718 0.078 - 3TET H47 122 1.053 3.405 -0.394 - 3TET H48 123 1.132 3.245 -0.557 - 3TET H49 124 1.381 3.250 -0.625 - 3TET H50 125 1.453 3.557 -0.330 - 3TET H51 126 1.633 3.455 -0.446 - 3TET H52 127 1.570 3.364 -0.727 - 3TET H53 128 1.749 3.256 -0.454 - 3TET H54 129 1.625 3.176 -0.549 - 3TET H55 130 1.601 3.215 -0.375 - 3TET H56 131 1.318 3.319 -0.098 - 3TET H57 132 1.517 3.218 -0.010 - 4TET C67 133 1.677 3.527 -0.686 - 4TET O7 134 1.746 3.589 -0.603 - 4TET C68 135 1.672 3.565 -0.827 - 4TET C69 136 1.781 3.642 -0.881 - 4TET C70 137 1.793 3.678 -1.016 - 4TET C71 138 1.686 3.649 -1.105 - 4TET C72 139 1.686 3.692 -1.248 - 4TET C73 140 1.655 3.611 -1.357 - 4TET C74 141 1.638 3.668 -1.481 - 4TET C75 142 1.663 3.801 -1.514 - 4TET O8 143 1.616 3.861 -1.633 - 4TET C76 144 1.607 4.003 -1.630 - 4TET C77 145 1.711 3.878 -1.403 - 4TET C78 146 1.726 3.822 -1.273 - 4TET C79 147 1.626 3.464 -1.351 - 4TET C80 148 1.509 3.404 -1.407 - 4TET C81 149 1.489 3.269 -1.390 - 4TET C82 150 1.567 3.186 -1.311 - 4TET C83 151 1.682 3.246 -1.247 - 4TET C84 152 1.708 3.378 -1.276 - 4TET C85 153 1.776 3.164 -1.160 - 4TET N4 154 1.744 3.201 -1.023 - 4TET C86 155 1.922 3.179 -1.201 - 4TET C87 156 1.579 3.564 -1.056 - 4TET C88 157 1.578 3.523 -0.920 - 4TET H58 158 1.860 3.676 -0.814 - 4TET H59 159 1.880 3.727 -1.057 - 4TET H60 160 1.601 3.605 -1.562 - 4TET H61 161 1.708 4.042 -1.642 - 4TET H62 162 1.545 4.044 -1.549 - 4TET H63 163 1.549 4.026 -1.719 - 4TET H64 164 1.739 3.982 -1.418 - 4TET H65 165 1.757 3.886 -1.192 - 4TET H66 166 1.438 3.463 -1.466 - 4TET H67 167 1.407 3.221 -1.442 - 4TET H68 168 1.539 3.082 -1.300 - 4TET H69 169 1.792 3.425 -1.228 - 4TET H70 170 1.747 3.060 -1.179 - 4TET H71 171 1.767 3.298 -1.000 - 4TET H72 172 1.957 3.121 -1.287 - 4TET H73 173 1.981 3.134 -1.120 - 4TET H74 174 1.955 3.284 -1.204 - 4TET H75 175 1.495 3.529 -1.116 - 4TET H76 176 1.500 3.459 -0.882 - 5CAP C89 177 1.375 1.860 0.119 - 5CAP O9 178 1.356 1.877 0.268 - 5CAP H77 179 1.304 1.920 0.061 - 5CAP H78 180 1.349 1.758 0.089 - 5CAP H79 181 1.476 1.888 0.090 - 6CAP C90 182 1.335 3.102 -0.953 - 6CAP C91 183 1.451 3.005 -0.932 - 6CAP C92 184 1.414 2.866 -0.987 - 6CAP C93 185 1.474 2.972 -0.785 - 6CAP O10 186 1.572 3.050 -0.999 - 6CAP C94 187 1.638 3.158 -0.952 - 6CAP O11 188 1.611 3.228 -0.853 - 6CAP H80 189 1.242 3.049 -0.928 - 6CAP H81 190 1.336 3.136 -1.056 - 6CAP H82 191 1.351 3.190 -0.889 - 6CAP H83 192 1.375 2.871 -1.089 - 6CAP H84 193 1.336 2.821 -0.925 - 6CAP H85 194 1.498 2.795 -0.994 - 6CAP H86 195 1.389 2.925 -0.736 - 6CAP H87 196 1.556 2.900 -0.775 - 6CAP H88 197 1.508 3.054 -0.720 - 4.36867 4.36867 4.36867 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110000.0 - 197 - 1TET C1 1 1.588 2.022 1.218 - 1TET O1 2 1.605 1.951 1.119 - 1TET C2 3 1.510 2.139 1.202 - 1TET C3 4 1.425 2.196 1.303 - 1TET C4 5 1.351 2.314 1.282 - 1TET C5 6 1.363 2.376 1.162 - 1TET C6 7 1.300 2.513 1.146 - 1TET C7 8 1.192 2.526 1.056 - 1TET C8 9 1.131 2.646 1.045 - 1TET C9 10 1.168 2.761 1.115 - 1TET O2 11 1.099 2.876 1.085 - 1TET C10 12 1.102 2.978 1.194 - 1TET C11 13 1.269 2.747 1.211 - 1TET C12 14 1.336 2.622 1.227 - 1TET C13 15 1.141 2.420 0.969 - 1TET C14 16 1.077 2.312 1.037 - 1TET C15 17 1.017 2.211 0.963 - 1TET C16 18 1.010 2.225 0.823 - 1TET C17 19 1.074 2.330 0.757 - 1TET C18 20 1.138 2.434 0.830 - 1TET C19 21 1.074 2.349 0.604 - 1TET N1 22 1.205 2.368 0.555 - 1TET C20 23 0.983 2.475 0.576 - 1TET C21 24 1.447 2.323 1.065 - 1TET C22 25 1.515 2.210 1.079 - 1TET H1 26 1.424 2.151 1.401 - 1TET H2 27 1.277 2.352 1.352 - 1TET H3 28 1.046 2.662 0.978 - 1TET H4 29 1.028 3.058 1.185 - 1TET H5 30 1.193 3.035 1.211 - 1TET H6 31 1.086 2.934 1.293 - 1TET H7 32 1.296 2.830 1.275 - 1TET H8 33 1.415 2.626 1.303 - 1TET H9 34 1.085 2.295 1.143 - 1TET H10 35 0.968 2.127 1.012 - 1TET H11 36 0.965 2.144 0.767 - 1TET H12 37 1.196 2.514 0.787 - 1TET H13 38 1.021 2.263 0.562 - 1TET H14 39 1.251 2.457 0.577 - 1TET H15 40 0.937 2.470 0.476 - 1TET H16 41 1.039 2.567 0.591 - 1TET H17 42 0.903 2.483 0.652 - 1TET H18 43 1.447 2.362 0.964 - 1TET H19 44 1.573 2.171 0.996 - 2TET C23 45 1.268 2.302 0.447 - 2TET O3 46 1.209 2.212 0.390 - 2TET C24 47 1.412 2.346 0.417 - 2TET C25 48 1.490 2.270 0.328 - 2TET C26 49 1.618 2.319 0.290 - 2TET C27 50 1.679 2.421 0.357 - 2TET C28 51 1.822 2.454 0.324 - 2TET C29 52 1.874 2.463 0.195 - 2TET C30 53 2.017 2.493 0.182 - 2TET C31 54 2.092 2.517 0.289 - 2TET O4 55 2.219 2.572 0.283 - 2TET C32 56 2.264 2.609 0.149 - 2TET C33 57 2.041 2.503 0.415 - 2TET C34 58 1.908 2.475 0.435 - 2TET C35 59 1.796 2.438 0.073 - 2TET C36 60 1.837 2.346 -0.024 - 2TET C37 61 1.778 2.333 -0.145 - 2TET C38 62 1.667 2.413 -0.174 - 2TET C39 63 1.619 2.506 -0.081 - 2TET C40 64 1.682 2.519 0.042 - 2TET C41 65 1.503 2.586 -0.114 - 2TET N2 66 1.534 2.724 -0.103 - 2TET C42 67 1.379 2.557 -0.022 - 2TET C43 68 1.605 2.495 0.457 - 2TET C44 69 1.473 2.466 0.479 - 2TET H20 70 1.454 2.180 0.277 - 2TET H21 71 1.669 2.264 0.211 - 2TET H22 72 2.053 2.488 0.079 - 2TET H23 73 2.362 2.657 0.153 - 2TET H24 74 2.194 2.683 0.107 - 2TET H25 75 2.261 2.518 0.088 - 2TET H26 76 2.115 2.520 0.491 - 2TET H27 77 1.874 2.473 0.538 - 2TET H28 78 1.920 2.281 0.003 - 2TET H29 79 1.818 2.263 -0.218 - 2TET H30 80 1.620 2.411 -0.271 - 2TET H31 81 1.646 2.599 0.107 - 2TET H32 82 1.470 2.565 -0.216 - 2TET H33 83 1.565 2.756 -0.010 - 2TET H34 84 1.403 2.561 0.085 - 2TET H35 85 1.326 2.462 -0.037 - 2TET H36 86 1.305 2.637 -0.033 - 2TET H37 87 1.658 2.574 0.511 - 2TET H38 88 1.408 2.527 0.542 - 3TET C45 89 1.555 2.809 -0.210 - 3TET O5 90 1.522 2.778 -0.326 - 3TET C46 91 1.590 2.945 -0.193 - 3TET C47 92 1.569 3.021 -0.075 - 3TET C48 93 1.607 3.159 -0.061 - 3TET C49 94 1.675 3.224 -0.163 - 3TET C50 95 1.727 3.367 -0.149 - 3TET C51 96 1.721 3.474 -0.245 - 3TET C52 97 1.798 3.596 -0.222 - 3TET C53 98 1.863 3.617 -0.096 - 3TET O6 99 1.938 3.729 -0.071 - 3TET C54 100 1.912 3.852 -0.140 - 3TET C55 101 1.855 3.514 0.001 - 3TET C56 102 1.790 3.394 -0.022 - 3TET C57 103 1.660 3.457 -0.377 - 3TET C58 104 1.530 3.406 -0.384 - 3TET C59 105 1.467 3.387 -0.504 - 3TET C60 106 1.530 3.421 -0.619 - 3TET C61 107 1.663 3.464 -0.620 - 3TET C62 108 1.727 3.484 -0.495 - 3TET C63 109 1.742 3.475 -0.750 - 3TET N3 110 1.661 3.554 -0.844 - 3TET C64 111 1.760 3.341 -0.818 - 3TET C65 112 1.695 3.153 -0.279 - 3TET C66 113 1.653 3.017 -0.295 - 3TET H39 114 1.524 2.974 0.013 - 3TET H40 115 1.583 3.210 0.032 - 3TET H41 116 1.782 3.675 -0.295 - 3TET H42 117 1.934 3.938 -0.076 - 3TET H43 118 1.804 3.859 -0.155 - 3TET H44 119 1.966 3.862 -0.235 - 3TET H45 120 1.915 3.522 0.091 - 3TET H46 121 1.803 3.319 0.055 - 3TET H47 122 1.469 3.386 -0.297 - 3TET H48 123 1.369 3.341 -0.497 - 3TET H49 124 1.476 3.408 -0.712 - 3TET H50 125 1.826 3.525 -0.490 - 3TET H51 126 1.838 3.525 -0.735 - 3TET H52 127 1.563 3.523 -0.853 - 3TET H53 128 1.806 3.269 -0.751 - 3TET H54 129 1.826 3.357 -0.905 - 3TET H55 130 1.671 3.299 -0.864 - 3TET H56 131 1.734 3.203 -0.368 - 3TET H57 132 1.681 2.982 -0.394 - 4TET C67 133 1.695 3.682 -0.882 - 4TET O7 134 1.810 3.720 -0.889 - 4TET C68 135 1.586 3.771 -0.929 - 4TET C69 136 1.611 3.870 -1.026 - 4TET C70 137 1.514 3.963 -1.059 - 4TET C71 138 1.385 3.952 -1.011 - 4TET C72 139 1.276 4.035 -1.063 - 4TET C73 140 1.158 3.984 -1.123 - 4TET C74 141 1.059 4.075 -1.164 - 4TET C75 142 1.074 4.211 -1.151 - 4TET O8 143 0.967 4.296 -1.180 - 4TET C76 144 0.976 4.435 -1.165 - 4TET C77 145 1.189 4.258 -1.092 - 4TET C78 146 1.290 4.169 -1.048 - 4TET C79 147 1.128 3.836 -1.152 - 4TET C80 148 0.999 3.785 -1.121 - 4TET C81 149 0.972 3.652 -1.141 - 4TET C82 150 1.075 3.563 -1.183 - 4TET C83 151 1.201 3.615 -1.220 - 4TET C84 152 1.232 3.751 -1.201 - 4TET C85 153 1.316 3.522 -1.272 - 4TET N4 154 1.397 3.494 -1.159 - 4TET C86 155 1.409 3.580 -1.381 - 4TET C87 156 1.351 3.847 -0.925 - 4TET C88 157 1.453 3.758 -0.883 - 4TET H58 158 1.709 3.877 -1.071 - 4TET H59 159 1.538 4.039 -1.132 - 4TET H60 160 0.973 4.031 -1.213 - 4TET H61 161 1.059 4.470 -1.226 - 4TET H62 162 1.003 4.453 -1.061 - 4TET H63 163 0.881 4.480 -1.195 - 4TET H64 164 1.213 4.363 -1.077 - 4TET H65 165 1.379 4.216 -1.010 - 4TET H66 166 0.922 3.851 -1.083 - 4TET H67 167 0.873 3.617 -1.115 - 4TET H68 168 1.060 3.455 -1.191 - 4TET H69 169 1.330 3.792 -1.227 - 4TET H70 170 1.262 3.439 -1.320 - 4TET H71 171 1.413 3.573 -1.095 - 4TET H72 172 1.499 3.621 -1.333 - 4TET H73 173 1.365 3.663 -1.434 - 4TET H74 174 1.440 3.502 -1.452 - 4TET H75 175 1.246 3.843 -0.896 - 4TET H76 176 1.428 3.681 -0.811 - 5CAP C89 177 1.725 1.881 1.343 - 5CAP O9 178 1.634 1.993 1.343 - 5CAP H77 179 1.673 1.787 1.319 - 5CAP H78 180 1.775 1.862 1.438 - 5CAP H79 181 1.808 1.898 1.274 - 6CAP C90 182 1.262 3.047 -1.183 - 6CAP C91 183 1.349 3.140 -1.092 - 6CAP C92 184 1.493 3.089 -1.105 - 6CAP C93 185 1.304 3.125 -0.942 - 6CAP O10 186 1.327 3.271 -1.144 - 6CAP C94 187 1.397 3.375 -1.095 - 6CAP O11 188 1.464 3.375 -0.995 - 6CAP H80 189 1.311 3.049 -1.281 - 6CAP H81 190 1.162 3.091 -1.191 - 6CAP H82 191 1.255 2.947 -1.140 - 6CAP H83 192 1.489 2.990 -1.059 - 6CAP H84 193 1.553 3.158 -1.046 - 6CAP H85 194 1.542 3.078 -1.202 - 6CAP H86 195 1.371 3.176 -0.873 - 6CAP H87 196 1.203 3.166 -0.932 - 6CAP H88 197 1.305 3.021 -0.905 - 4.36145 4.36145 4.36145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112000.0 - 197 - 1TET C1 1 1.657 2.039 -0.228 - 1TET O1 2 1.650 1.921 -0.202 - 1TET C2 3 1.572 2.129 -0.152 - 1TET C3 4 1.491 2.081 -0.047 - 1TET C4 5 1.398 2.165 0.019 - 1TET C5 6 1.389 2.305 -0.005 - 1TET C6 7 1.296 2.396 0.066 - 1TET C7 8 1.274 2.411 0.206 - 1TET C8 9 1.180 2.500 0.255 - 1TET C9 10 1.107 2.575 0.177 - 1TET O2 11 1.015 2.657 0.244 - 1TET C10 12 0.900 2.702 0.165 - 1TET C11 13 1.120 2.569 0.038 - 1TET C12 14 1.210 2.472 -0.020 - 1TET C13 15 1.354 2.341 0.305 - 1TET C14 16 1.300 2.262 0.406 - 1TET C15 17 1.385 2.196 0.499 - 1TET C16 18 1.518 2.203 0.483 - 1TET C17 19 1.577 2.281 0.385 - 1TET C18 20 1.495 2.346 0.295 - 1TET C19 21 1.735 2.293 0.387 - 1TET N1 22 1.775 2.434 0.416 - 1TET C20 23 1.795 2.261 0.252 - 1TET C21 24 1.472 2.356 -0.111 - 1TET C22 25 1.560 2.267 -0.183 - 1TET H1 26 1.489 1.979 -0.014 - 1TET H2 27 1.348 2.125 0.107 - 1TET H3 28 1.155 2.502 0.361 - 1TET H4 29 0.852 2.612 0.126 - 1TET H5 30 0.931 2.759 0.077 - 1TET H6 31 0.818 2.749 0.222 - 1TET H7 32 1.060 2.636 -0.021 - 1TET H8 33 1.206 2.459 -0.127 - 1TET H9 34 1.193 2.252 0.410 - 1TET H10 35 1.340 2.130 0.572 - 1TET H11 36 1.573 2.154 0.564 - 1TET H12 37 1.527 2.430 0.233 - 1TET H13 38 1.781 2.226 0.460 - 1TET H14 39 1.749 2.506 0.349 - 1TET H15 40 1.779 2.158 0.220 - 1TET H16 41 1.901 2.289 0.254 - 1TET H17 42 1.744 2.312 0.169 - 1TET H18 43 1.463 2.461 -0.139 - 1TET H19 44 1.622 2.315 -0.258 - 2TET C23 45 1.822 2.484 0.537 - 2TET O3 46 1.861 2.402 0.614 - 2TET C24 47 1.839 2.622 0.564 - 2TET C25 48 1.849 2.663 0.698 - 2TET C26 49 1.872 2.799 0.730 - 2TET C27 50 1.883 2.895 0.628 - 2TET C28 51 1.902 3.041 0.659 - 2TET C29 52 1.839 3.142 0.587 - 2TET C30 53 1.883 3.275 0.609 - 2TET C31 54 1.982 3.312 0.708 - 2TET O4 55 2.025 3.440 0.718 - 2TET C32 56 1.987 3.538 0.618 - 2TET C33 57 2.036 3.206 0.786 - 2TET C34 58 2.003 3.077 0.752 - 2TET C35 59 1.738 3.119 0.480 - 2TET C36 60 1.631 3.035 0.507 - 2TET C37 61 1.539 3.009 0.408 - 2TET C38 62 1.554 3.053 0.282 - 2TET C39 63 1.659 3.144 0.249 - 2TET C40 64 1.748 3.178 0.351 - 2TET C41 65 1.672 3.205 0.108 - 2TET N2 66 1.539 3.226 0.059 - 2TET C42 67 1.737 3.115 0.009 - 2TET C43 68 1.871 2.856 0.495 - 2TET C44 69 1.855 2.719 0.470 - 2TET H20 70 1.833 2.593 0.779 - 2TET H21 71 1.889 2.840 0.828 - 2TET H22 72 1.833 3.353 0.554 - 2TET H23 73 2.043 3.628 0.644 - 2TET H24 74 1.882 3.566 0.610 - 2TET H25 75 2.016 3.505 0.518 - 2TET H26 76 2.110 3.231 0.861 - 2TET H27 77 2.060 3.000 0.806 - 2TET H28 78 1.622 2.992 0.606 - 2TET H29 79 1.460 2.938 0.432 - 2TET H30 80 1.482 3.030 0.203 - 2TET H31 81 1.822 3.252 0.324 - 2TET H32 82 1.726 3.299 0.118 - 2TET H33 83 1.466 3.155 0.063 - 2TET H34 84 1.824 3.075 0.061 - 2TET H35 85 1.762 3.168 -0.083 - 2TET H36 86 1.674 3.030 -0.021 - 2TET H37 87 1.885 2.924 0.411 - 2TET H38 88 1.855 2.696 0.364 - 3TET C45 89 1.488 3.348 0.016 - 3TET O5 90 1.563 3.443 0.008 - 3TET C46 91 1.347 3.358 -0.013 - 3TET C47 92 1.243 3.270 0.042 - 3TET C48 93 1.112 3.288 0.009 - 3TET C49 94 1.073 3.373 -0.085 - 3TET C50 95 0.928 3.379 -0.118 - 3TET C51 96 0.857 3.261 -0.163 - 3TET C52 97 0.717 3.272 -0.184 - 3TET C53 98 0.647 3.395 -0.167 - 3TET O6 99 0.516 3.419 -0.183 - 3TET C54 100 0.430 3.304 -0.213 - 3TET C55 101 0.727 3.502 -0.134 - 3TET C56 102 0.864 3.497 -0.115 - 3TET C57 103 0.917 3.133 -0.206 - 3TET C58 104 0.867 3.012 -0.163 - 3TET C59 105 0.920 2.890 -0.201 - 3TET C60 106 1.028 2.889 -0.287 - 3TET C61 107 1.083 3.008 -0.342 - 3TET C62 108 1.024 3.129 -0.300 - 3TET C63 109 1.196 3.002 -0.446 - 3TET N3 110 1.282 3.122 -0.453 - 3TET C64 111 1.146 2.981 -0.588 - 3TET C65 112 1.169 3.457 -0.151 - 3TET C66 113 1.301 3.447 -0.116 - 3TET H39 114 1.268 3.191 0.113 - 3TET H40 115 1.037 3.230 0.060 - 3TET H41 116 0.659 3.188 -0.222 - 3TET H42 117 0.427 3.227 -0.136 - 3TET H43 118 0.461 3.258 -0.308 - 3TET H44 119 0.329 3.345 -0.225 - 3TET H45 120 0.683 3.601 -0.142 - 3TET H46 121 0.922 3.584 -0.087 - 3TET H47 122 0.782 3.007 -0.095 - 3TET H48 123 0.872 2.803 -0.155 - 3TET H49 124 1.089 2.802 -0.312 - 3TET H50 125 1.060 3.226 -0.338 - 3TET H51 126 1.254 2.913 -0.419 - 3TET H52 127 1.292 3.172 -0.541 - 3TET H53 128 1.234 2.967 -0.651 - 3TET H54 129 1.091 3.073 -0.612 - 3TET H55 130 1.085 2.892 -0.599 - 3TET H56 131 1.135 3.526 -0.228 - 3TET H57 132 1.373 3.505 -0.172 - 4TET C67 133 1.378 3.154 -0.358 - 4TET O7 134 1.394 3.080 -0.263 - 4TET C68 135 1.467 3.268 -0.385 - 4TET C69 136 1.582 3.286 -0.308 - 4TET C70 137 1.656 3.399 -0.318 - 4TET C71 138 1.628 3.503 -0.406 - 4TET C72 139 1.705 3.617 -0.411 - 4TET C73 140 1.750 3.678 -0.532 - 4TET C74 141 1.824 3.798 -0.530 - 4TET C75 142 1.840 3.863 -0.411 - 4TET O8 143 1.903 3.987 -0.421 - 4TET C76 144 1.910 4.071 -0.305 - 4TET C77 145 1.789 3.809 -0.286 - 4TET C78 146 1.726 3.687 -0.292 - 4TET C79 147 1.734 3.612 -0.663 - 4TET C80 148 1.735 3.694 -0.782 - 4TET C81 149 1.720 3.632 -0.911 - 4TET C82 150 1.705 3.494 -0.924 - 4TET C83 151 1.714 3.416 -0.809 - 4TET C84 152 1.734 3.474 -0.683 - 4TET C85 153 1.711 3.263 -0.822 - 4TET N4 154 1.592 3.218 -0.749 - 4TET C86 155 1.834 3.188 -0.772 - 4TET C87 156 1.505 3.486 -0.473 - 4TET C88 157 1.433 3.371 -0.468 - 4TET H58 158 1.612 3.212 -0.235 - 4TET H59 159 1.741 3.412 -0.254 - 4TET H60 160 1.853 3.848 -0.622 - 4TET H61 161 1.809 4.079 -0.266 - 4TET H62 162 1.940 4.172 -0.335 - 4TET H63 163 1.979 4.036 -0.229 - 4TET H64 164 1.807 3.856 -0.190 - 4TET H65 165 1.677 3.657 -0.199 - 4TET H66 166 1.726 3.801 -0.782 - 4TET H67 167 1.721 3.690 -1.003 - 4TET H68 168 1.703 3.450 -1.023 - 4TET H69 169 1.750 3.407 -0.598 - 4TET H70 170 1.707 3.233 -0.927 - 4TET H71 171 1.594 3.223 -0.647 - 4TET H72 172 1.856 3.230 -0.673 - 4TET H73 173 1.917 3.202 -0.842 - 4TET H74 174 1.817 3.080 -0.779 - 4TET H75 175 1.475 3.564 -0.541 - 4TET H76 176 1.339 3.364 -0.522 - 5CAP C89 177 1.812 2.009 -0.404 - 5CAP O9 178 1.725 2.095 -0.331 - 5CAP H77 179 1.868 1.942 -0.337 - 5CAP H78 180 1.875 2.067 -0.472 - 5CAP H79 181 1.744 1.947 -0.463 - 6CAP C90 182 1.288 3.019 -0.968 - 6CAP C91 183 1.353 3.157 -1.014 - 6CAP C92 184 1.242 3.261 -1.017 - 6CAP C93 185 1.385 3.131 -1.159 - 6CAP O10 186 1.462 3.204 -0.938 - 6CAP C94 187 1.471 3.201 -0.804 - 6CAP O11 188 1.384 3.173 -0.727 - 6CAP H80 189 1.207 2.995 -1.037 - 6CAP H81 190 1.254 3.021 -0.864 - 6CAP H82 191 1.363 2.940 -0.972 - 6CAP H83 192 1.155 3.225 -1.074 - 6CAP H84 193 1.284 3.350 -1.063 - 6CAP H85 194 1.211 3.283 -0.914 - 6CAP H86 195 1.462 3.056 -1.173 - 6CAP H87 196 1.292 3.107 -1.213 - 6CAP H88 197 1.428 3.225 -1.195 - 4.35028 4.35028 4.35028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114000.0 - 197 - 1TET C1 1 1.734 3.315 1.157 - 1TET O1 2 1.736 3.201 1.209 - 1TET C2 3 1.674 3.330 1.021 - 1TET C3 4 1.655 3.457 0.960 - 1TET C4 5 1.588 3.470 0.840 - 1TET C5 6 1.538 3.353 0.780 - 1TET C6 7 1.468 3.367 0.657 - 1TET C7 8 1.530 3.417 0.539 - 1TET C8 9 1.457 3.443 0.423 - 1TET C9 10 1.320 3.414 0.418 - 1TET O2 11 1.248 3.440 0.301 - 1TET C10 12 1.313 3.394 0.185 - 1TET C11 13 1.253 3.369 0.531 - 1TET C12 14 1.326 3.339 0.646 - 1TET C13 15 1.669 3.457 0.543 - 1TET C14 16 1.708 3.578 0.495 - 1TET C15 17 1.844 3.617 0.503 - 1TET C16 18 1.943 3.538 0.556 - 1TET C17 19 1.906 3.413 0.596 - 1TET C18 20 1.771 3.374 0.591 - 1TET C19 21 2.008 3.312 0.636 - 1TET N1 22 2.014 3.203 0.533 - 1TET C20 23 1.980 3.253 0.775 - 1TET C21 24 1.556 3.224 0.841 - 1TET C22 25 1.622 3.215 0.962 - 1TET H1 26 1.700 3.543 1.010 - 1TET H2 27 1.564 3.568 0.801 - 1TET H3 28 1.505 3.489 0.337 - 1TET H4 29 1.390 3.317 0.194 - 1TET H5 30 1.366 3.482 0.145 - 1TET H6 31 1.240 3.364 0.110 - 1TET H7 32 1.149 3.341 0.535 - 1TET H8 33 1.275 3.299 0.732 - 1TET H9 34 1.637 3.659 0.475 - 1TET H10 35 1.870 3.719 0.476 - 1TET H11 36 2.043 3.579 0.562 - 1TET H12 37 1.743 3.273 0.619 - 1TET H13 38 2.109 3.355 0.640 - 1TET H14 39 1.924 3.155 0.525 - 1TET H15 40 1.964 3.334 0.847 - 1TET H16 41 2.065 3.199 0.814 - 1TET H17 42 1.888 3.193 0.781 - 1TET H18 43 1.502 3.140 0.796 - 1TET H19 44 1.626 3.121 1.014 - 2TET C23 45 2.124 3.166 0.463 - 2TET O3 46 2.227 3.237 0.467 - 2TET C24 47 2.128 3.043 0.382 - 2TET C25 48 2.251 2.993 0.335 - 2TET C26 49 2.271 2.876 0.258 - 2TET C27 50 2.161 2.797 0.223 - 2TET C28 51 2.185 2.672 0.141 - 2TET C29 52 2.120 2.646 0.022 - 2TET C30 53 2.134 2.521 -0.041 - 2TET C31 54 2.220 2.419 0.009 - 2TET O4 55 2.223 2.298 -0.054 - 2TET C32 56 2.314 2.200 0.002 - 2TET C33 57 2.294 2.449 0.129 - 2TET C34 58 2.276 2.571 0.186 - 2TET C35 59 2.020 2.736 -0.045 - 2TET C36 60 2.051 2.868 -0.067 - 2TET C37 61 1.957 2.952 -0.126 - 2TET C38 62 1.832 2.901 -0.161 - 2TET C39 63 1.794 2.768 -0.138 - 2TET C40 64 1.894 2.681 -0.077 - 2TET C41 65 1.661 2.710 -0.185 - 2TET N2 66 1.617 2.742 -0.320 - 2TET C42 67 1.555 2.747 -0.085 - 2TET C43 68 2.039 2.847 0.269 - 2TET C44 69 2.019 2.959 0.351 - 2TET H20 70 2.339 3.055 0.348 - 2TET H21 71 2.371 2.846 0.228 - 2TET H22 72 2.080 2.502 -0.132 - 2TET H23 73 2.313 2.110 -0.060 - 2TET H24 74 2.287 2.169 0.104 - 2TET H25 75 2.415 2.240 0.005 - 2TET H26 76 2.368 2.382 0.171 - 2TET H27 77 2.320 2.588 0.284 - 2TET H28 78 2.150 2.900 -0.039 - 2TET H29 79 1.988 3.053 -0.152 - 2TET H30 80 1.770 2.973 -0.215 - 2TET H31 81 1.869 2.578 -0.058 - 2TET H32 82 1.677 2.602 -0.182 - 2TET H33 83 1.653 2.828 -0.361 - 2TET H34 84 1.460 2.695 -0.107 - 2TET H35 85 1.531 2.853 -0.097 - 2TET H36 86 1.594 2.729 0.016 - 2TET H37 87 1.962 2.773 0.248 - 2TET H38 88 1.920 2.981 0.393 - 3TET C45 89 1.534 2.663 -0.401 - 3TET O5 90 1.486 2.561 -0.349 - 3TET C46 91 1.501 2.698 -0.538 - 3TET C47 92 1.605 2.750 -0.618 - 3TET C48 93 1.578 2.796 -0.752 - 3TET C49 94 1.450 2.786 -0.807 - 3TET C50 95 1.416 2.835 -0.943 - 3TET C51 96 1.449 2.962 -0.993 - 3TET C52 97 1.415 2.996 -1.118 - 3TET C53 98 1.338 2.910 -1.201 - 3TET O6 99 1.302 2.933 -1.335 - 3TET C54 100 1.289 3.073 -1.374 - 3TET C55 101 1.306 2.787 -1.156 - 3TET C56 102 1.347 2.747 -1.027 - 3TET C57 103 1.522 3.060 -0.918 - 3TET C58 104 1.639 3.119 -0.962 - 3TET C59 105 1.701 3.215 -0.890 - 3TET C60 106 1.647 3.262 -0.771 - 3TET C61 107 1.523 3.213 -0.726 - 3TET C62 108 1.464 3.109 -0.804 - 3TET C63 109 1.476 3.252 -0.587 - 3TET N3 110 1.381 3.154 -0.533 - 3TET C64 111 1.412 3.392 -0.594 - 3TET C65 112 1.347 2.720 -0.728 - 3TET C66 113 1.371 2.684 -0.597 - 3TET H39 114 1.701 2.769 -0.571 - 3TET H40 115 1.657 2.842 -0.811 - 3TET H41 116 1.448 3.094 -1.150 - 3TET H42 117 1.233 3.125 -1.296 - 3TET H43 118 1.233 3.075 -1.467 - 3TET H44 119 1.381 3.130 -1.391 - 3TET H45 120 1.262 2.709 -1.219 - 3TET H46 121 1.332 2.645 -0.990 - 3TET H47 122 1.689 3.088 -1.052 - 3TET H48 123 1.799 3.247 -0.927 - 3TET H49 124 1.700 3.336 -0.713 - 3TET H50 125 1.367 3.062 -0.786 - 3TET H51 126 1.560 3.255 -0.516 - 3TET H52 127 1.282 3.166 -0.552 - 3TET H53 128 1.327 3.398 -0.662 - 3TET H54 129 1.486 3.464 -0.629 - 3TET H55 130 1.383 3.417 -0.491 - 3TET H56 131 1.246 2.713 -0.767 - 3TET H57 132 1.291 2.633 -0.545 - 4TET C67 133 1.409 3.049 -0.450 - 4TET O7 134 1.526 3.029 -0.418 - 4TET C68 135 1.297 2.961 -0.407 - 4TET C69 136 1.297 2.914 -0.277 - 4TET C70 137 1.196 2.828 -0.230 - 4TET C71 138 1.087 2.795 -0.316 - 4TET C72 139 0.985 2.704 -0.269 - 4TET C73 140 0.848 2.745 -0.259 - 4TET C74 141 0.759 2.645 -0.213 - 4TET C75 142 0.798 2.509 -0.192 - 4TET O8 143 0.694 2.431 -0.152 - 4TET C76 144 0.722 2.293 -0.133 - 4TET C77 145 0.933 2.470 -0.206 - 4TET C78 146 1.028 2.568 -0.246 - 4TET C79 147 0.797 2.885 -0.292 - 4TET C80 148 0.670 2.905 -0.353 - 4TET C81 149 0.630 3.032 -0.398 - 4TET C82 150 0.706 3.144 -0.363 - 4TET C83 151 0.825 3.126 -0.293 - 4TET C84 152 0.865 2.997 -0.258 - 4TET C85 153 0.922 3.245 -0.291 - 4TET N4 154 1.033 3.230 -0.386 - 4TET C86 155 0.984 3.278 -0.149 - 4TET C87 156 1.086 2.851 -0.446 - 4TET C88 157 1.193 2.926 -0.492 - 4TET H58 158 1.383 2.938 -0.214 - 4TET H59 159 1.205 2.792 -0.129 - 4TET H60 160 0.659 2.679 -0.189 - 4TET H61 161 0.778 2.253 -0.218 - 4TET H62 162 0.632 2.231 -0.124 - 4TET H63 163 0.779 2.284 -0.039 - 4TET H64 164 0.960 2.366 -0.191 - 4TET H65 165 1.132 2.543 -0.262 - 4TET H66 166 0.603 2.826 -0.383 - 4TET H67 167 0.542 3.038 -0.459 - 4TET H68 168 0.683 3.242 -0.402 - 4TET H69 169 0.959 2.987 -0.204 - 4TET H70 170 0.863 3.335 -0.314 - 4TET H71 171 1.094 3.150 -0.373 - 4TET H72 172 1.040 3.196 -0.102 - 4TET H73 173 0.906 3.313 -0.080 - 4TET H74 174 1.057 3.358 -0.157 - 4TET H75 175 1.000 2.837 -0.510 - 4TET H76 176 1.192 2.962 -0.594 - 5CAP C89 177 1.777 3.421 1.365 - 5CAP O9 178 1.759 3.434 1.221 - 5CAP H77 179 1.875 3.378 1.384 - 5CAP H78 180 1.702 3.362 1.420 - 5CAP H79 181 1.782 3.519 1.413 - 6CAP C90 182 0.715 3.370 -0.685 - 6CAP C91 183 0.850 3.298 -0.694 - 6CAP C92 184 0.943 3.357 -0.805 - 6CAP C93 185 0.813 3.153 -0.729 - 6CAP O10 186 0.900 3.308 -0.561 - 6CAP C94 187 1.012 3.246 -0.521 - 6CAP O11 188 1.105 3.202 -0.587 - 6CAP H80 189 0.731 3.471 -0.647 - 6CAP H81 190 0.649 3.325 -0.610 - 6CAP H82 191 0.662 3.378 -0.781 - 6CAP H83 192 0.888 3.374 -0.898 - 6CAP H84 193 1.034 3.300 -0.825 - 6CAP H85 194 0.977 3.459 -0.786 - 6CAP H86 195 0.744 3.140 -0.812 - 6CAP H87 196 0.903 3.098 -0.761 - 6CAP H88 197 0.767 3.101 -0.645 - 4.36249 4.36249 4.36249 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116000.0 - 197 - 1TET C1 1 1.443 2.622 0.909 - 1TET O1 2 1.431 2.641 1.030 - 1TET C2 3 1.393 2.725 0.818 - 1TET C3 4 1.404 2.706 0.676 - 1TET C4 5 1.358 2.808 0.592 - 1TET C5 6 1.295 2.928 0.639 - 1TET C6 7 1.257 3.040 0.547 - 1TET C7 8 1.212 3.029 0.415 - 1TET C8 9 1.196 3.150 0.342 - 1TET C9 10 1.214 3.275 0.398 - 1TET O2 11 1.184 3.388 0.322 - 1TET C10 12 1.221 3.521 0.362 - 1TET C11 13 1.266 3.284 0.524 - 1TET C12 14 1.284 3.171 0.598 - 1TET C13 15 1.163 2.903 0.344 - 1TET C14 16 1.067 2.823 0.407 - 1TET C15 17 1.038 2.701 0.349 - 1TET C16 18 1.093 2.669 0.225 - 1TET C17 19 1.177 2.758 0.150 - 1TET C18 20 1.209 2.873 0.214 - 1TET C19 21 1.211 2.733 0.003 - 1TET N1 22 1.348 2.779 -0.016 - 1TET C20 23 1.118 2.814 -0.088 - 1TET C21 24 1.276 2.934 0.774 - 1TET C22 25 1.328 2.835 0.862 - 1TET H1 26 1.457 2.622 0.633 - 1TET H2 27 1.379 2.800 0.487 - 1TET H3 28 1.162 3.146 0.239 - 1TET H4 29 1.153 3.550 0.443 - 1TET H5 30 1.219 3.593 0.279 - 1TET H6 31 1.324 3.518 0.400 - 1TET H7 32 1.276 3.383 0.569 - 1TET H8 33 1.313 3.174 0.703 - 1TET H9 34 1.017 2.856 0.497 - 1TET H10 35 0.973 2.629 0.399 - 1TET H11 36 1.072 2.573 0.181 - 1TET H12 37 1.275 2.950 0.176 - 1TET H13 38 1.193 2.628 -0.022 - 1TET H14 39 1.384 2.842 0.056 - 1TET H15 40 1.115 2.921 -0.063 - 1TET H16 41 1.016 2.776 -0.074 - 1TET H17 42 1.156 2.801 -0.189 - 1TET H18 43 1.218 3.020 0.807 - 1TET H19 44 1.310 2.851 0.967 - 2TET C23 45 1.441 2.710 -0.087 - 2TET O3 46 1.400 2.633 -0.174 - 2TET C24 47 1.585 2.731 -0.068 - 2TET C25 48 1.683 2.675 -0.155 - 2TET C26 49 1.821 2.697 -0.131 - 2TET C27 50 1.865 2.767 -0.019 - 2TET C28 51 2.008 2.779 -0.008 - 2TET C29 52 2.081 2.902 0.003 - 2TET C30 53 2.221 2.899 0.025 - 2TET C31 54 2.287 2.780 0.054 - 2TET O4 55 2.419 2.784 0.096 - 2TET C32 56 2.492 2.662 0.123 - 2TET C33 57 2.214 2.654 0.041 - 2TET C34 58 2.078 2.657 0.010 - 2TET C35 59 2.010 3.026 -0.016 - 2TET C36 60 2.025 3.130 0.084 - 2TET C37 61 1.958 3.247 0.067 - 2TET C38 62 1.885 3.274 -0.049 - 2TET C39 63 1.882 3.181 -0.152 - 2TET C40 64 1.933 3.054 -0.131 - 2TET C41 65 1.818 3.221 -0.283 - 2TET N2 66 1.725 3.121 -0.330 - 2TET C42 67 1.923 3.258 -0.385 - 2TET C43 68 1.774 2.821 0.076 - 2TET C44 69 1.636 2.800 0.048 - 2TET H20 70 1.656 2.618 -0.243 - 2TET H21 71 1.891 2.650 -0.200 - 2TET H22 72 2.272 2.995 0.016 - 2TET H23 73 2.439 2.589 0.186 - 2TET H24 74 2.583 2.684 0.179 - 2TET H25 75 2.530 2.606 0.039 - 2TET H26 76 2.256 2.556 0.061 - 2TET H27 77 2.026 2.562 0.005 - 2TET H28 78 2.093 3.123 0.169 - 2TET H29 79 1.974 3.331 0.133 - 2TET H30 80 1.835 3.369 -0.066 - 2TET H31 81 1.926 2.986 -0.216 - 2TET H32 82 1.762 3.314 -0.266 - 2TET H33 83 1.757 3.025 -0.315 - 2TET H34 84 1.974 3.166 -0.414 - 2TET H35 85 1.995 3.332 -0.349 - 2TET H36 86 1.873 3.300 -0.473 - 2TET H37 87 1.814 2.874 0.162 - 2TET H38 88 1.569 2.838 0.125 - 3TET C45 89 1.627 3.137 -0.421 - 3TET O5 90 1.593 3.252 -0.449 - 3TET C46 91 1.562 3.023 -0.484 - 3TET C47 92 1.565 2.889 -0.422 - 3TET C48 93 1.523 2.779 -0.483 - 3TET C49 94 1.465 2.792 -0.612 - 3TET C50 95 1.432 2.664 -0.682 - 3TET C51 96 1.316 2.649 -0.760 - 3TET C52 97 1.299 2.532 -0.827 - 3TET C53 98 1.390 2.423 -0.825 - 3TET O6 99 1.357 2.303 -0.886 - 3TET C54 100 1.402 2.183 -0.811 - 3TET C55 101 1.510 2.442 -0.750 - 3TET C56 102 1.533 2.562 -0.687 - 3TET C57 103 1.207 2.746 -0.766 - 3TET C58 104 1.159 2.799 -0.883 - 3TET C59 105 1.064 2.900 -0.875 - 3TET C60 106 1.003 2.933 -0.759 - 3TET C61 107 1.056 2.885 -0.633 - 3TET C62 108 1.159 2.789 -0.646 - 3TET C63 109 1.003 2.926 -0.503 - 3TET N3 110 1.105 2.983 -0.416 - 3TET C64 111 0.928 2.808 -0.432 - 3TET C65 112 1.458 2.917 -0.677 - 3TET C66 113 1.507 3.033 -0.614 - 3TET H39 114 1.614 2.879 -0.326 - 3TET H40 115 1.536 2.681 -0.437 - 3TET H41 116 1.208 2.525 -0.886 - 3TET H42 117 1.375 2.193 -0.705 - 3TET H43 118 1.511 2.172 -0.819 - 3TET H44 119 1.359 2.096 -0.863 - 3TET H45 120 1.583 2.365 -0.728 - 3TET H46 121 1.618 2.564 -0.620 - 3TET H47 122 1.194 2.776 -0.983 - 3TET H48 123 1.022 2.930 -0.971 - 3TET H49 124 0.927 3.011 -0.767 - 3TET H50 125 1.203 2.748 -0.557 - 3TET H51 126 0.927 3.000 -0.526 - 3TET H52 127 1.199 2.942 -0.421 - 3TET H53 128 0.869 2.747 -0.502 - 3TET H54 129 0.864 2.841 -0.349 - 3TET H55 130 1.007 2.748 -0.388 - 3TET H56 131 1.406 2.916 -0.773 - 3TET H57 132 1.495 3.131 -0.659 - 4TET C67 133 1.087 3.091 -0.334 - 4TET O7 134 0.974 3.131 -0.323 - 4TET C68 135 1.192 3.148 -0.253 - 4TET C69 136 1.318 3.088 -0.248 - 4TET C70 137 1.418 3.135 -0.161 - 4TET C71 138 1.403 3.250 -0.081 - 4TET C72 139 1.506 3.288 0.015 - 4TET C73 140 1.534 3.424 0.044 - 4TET C74 141 1.606 3.452 0.166 - 4TET C75 142 1.667 3.353 0.242 - 4TET O8 143 1.752 3.375 0.343 - 4TET C76 144 1.777 3.508 0.395 - 4TET C77 145 1.642 3.221 0.203 - 4TET C78 146 1.557 3.192 0.099 - 4TET C79 147 1.493 3.537 -0.046 - 4TET C80 148 1.429 3.654 0.005 - 4TET C81 149 1.404 3.765 -0.081 - 4TET C82 150 1.431 3.753 -0.222 - 4TET C83 151 1.488 3.637 -0.267 - 4TET C84 152 1.524 3.531 -0.180 - 4TET C85 153 1.503 3.629 -0.423 - 4TET N4 154 1.454 3.505 -0.471 - 4TET C86 155 1.660 3.638 -0.456 - 4TET C87 156 1.273 3.315 -0.087 - 4TET C88 157 1.174 3.263 -0.172 - 4TET H58 158 1.339 2.996 -0.301 - 4TET H59 159 1.511 3.080 -0.150 - 4TET H60 160 1.610 3.557 0.194 - 4TET H61 161 1.810 3.500 0.499 - 4TET H62 162 1.701 3.586 0.390 - 4TET H63 163 1.864 3.544 0.337 - 4TET H64 164 1.688 3.138 0.256 - 4TET H65 165 1.535 3.088 0.078 - 4TET H66 166 1.411 3.649 0.112 - 4TET H67 167 1.360 3.852 -0.033 - 4TET H68 168 1.414 3.832 -0.293 - 4TET H69 169 1.557 3.436 -0.222 - 4TET H70 170 1.451 3.712 -0.470 - 4TET H71 171 1.513 3.421 -0.464 - 4TET H72 172 1.705 3.716 -0.394 - 4TET H73 173 1.668 3.660 -0.563 - 4TET H74 174 1.720 3.548 -0.437 - 4TET H75 175 1.250 3.395 -0.019 - 4TET H76 176 1.075 3.307 -0.176 - 5CAP C89 177 1.562 2.421 0.950 - 5CAP O9 178 1.505 2.511 0.855 - 5CAP H77 179 1.600 2.334 0.896 - 5CAP H78 180 1.493 2.397 1.032 - 5CAP H79 181 1.647 2.470 1.000 - 6CAP C90 182 1.078 3.362 -0.600 - 6CAP C91 183 1.207 3.360 -0.687 - 6CAP C92 184 1.207 3.457 -0.812 - 6CAP C93 185 1.228 3.214 -0.741 - 6CAP O10 186 1.329 3.380 -0.613 - 6CAP C94 187 1.340 3.496 -0.538 - 6CAP O11 188 1.254 3.587 -0.536 - 6CAP H80 189 1.050 3.464 -0.575 - 6CAP H81 190 1.093 3.304 -0.509 - 6CAP H82 191 0.991 3.332 -0.660 - 6CAP H83 192 1.130 3.429 -0.884 - 6CAP H84 193 1.307 3.450 -0.855 - 6CAP H85 194 1.190 3.559 -0.777 - 6CAP H86 195 1.138 3.181 -0.795 - 6CAP H87 196 1.314 3.209 -0.808 - 6CAP H88 197 1.237 3.146 -0.657 - 4.36650 4.36650 4.36650 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164000.0 - 197 - 1TET C1 1 1.234 2.128 1.024 - 1TET O1 2 1.265 2.035 0.952 - 1TET C2 3 1.247 2.264 0.972 - 1TET C3 4 1.179 2.374 1.031 - 1TET C4 5 1.198 2.499 0.978 - 1TET C5 6 1.283 2.523 0.870 - 1TET C6 7 1.299 2.662 0.817 - 1TET C7 8 1.261 2.704 0.687 - 1TET C8 9 1.277 2.840 0.657 - 1TET C9 10 1.324 2.937 0.746 - 1TET O2 11 1.315 3.066 0.707 - 1TET C10 12 1.385 3.157 0.784 - 1TET C11 13 1.354 2.892 0.875 - 1TET C12 14 1.353 2.756 0.907 - 1TET C13 15 1.209 2.615 0.579 - 1TET C14 16 1.106 2.524 0.611 - 1TET C15 17 1.061 2.437 0.522 - 1TET C16 18 1.120 2.431 0.395 - 1TET C17 19 1.216 2.519 0.355 - 1TET C18 20 1.266 2.611 0.450 - 1TET C19 21 1.274 2.519 0.210 - 1TET N1 22 1.419 2.505 0.210 - 1TET C20 23 1.231 2.644 0.136 - 1TET C21 24 1.340 2.414 0.804 - 1TET C22 25 1.324 2.286 0.853 - 1TET H1 26 1.116 2.351 1.116 - 1TET H2 27 1.146 2.579 1.029 - 1TET H3 28 1.237 2.867 0.560 - 1TET H4 29 1.337 3.184 0.879 - 1TET H5 30 1.390 3.253 0.732 - 1TET H6 31 1.489 3.125 0.798 - 1TET H7 32 1.394 2.951 0.957 - 1TET H8 33 1.373 2.738 1.012 - 1TET H9 34 1.063 2.512 0.710 - 1TET H10 35 0.978 2.375 0.553 - 1TET H11 36 1.083 2.351 0.331 - 1TET H12 37 1.342 2.683 0.422 - 1TET H13 38 1.236 2.428 0.163 - 1TET H14 39 1.467 2.539 0.294 - 1TET H15 40 1.274 2.737 0.176 - 1TET H16 41 1.124 2.655 0.158 - 1TET H17 42 1.241 2.633 0.028 - 1TET H18 43 1.390 2.436 0.711 - 1TET H19 44 1.370 2.205 0.798 - 2TET C23 45 1.490 2.453 0.108 - 2TET O3 46 1.431 2.400 0.012 - 2TET C24 47 1.631 2.485 0.095 - 2TET C25 48 1.705 2.439 -0.009 - 2TET C26 49 1.842 2.472 -0.026 - 2TET C27 50 1.907 2.550 0.067 - 2TET C28 51 2.050 2.587 0.052 - 2TET C29 52 2.110 2.709 0.083 - 2TET C30 53 2.252 2.717 0.075 - 2TET C31 54 2.331 2.615 0.021 - 2TET O4 55 2.461 2.643 0.009 - 2TET C32 56 2.551 2.533 -0.006 - 2TET C33 57 2.266 2.502 -0.013 - 2TET C34 58 2.135 2.484 -0.001 - 2TET C35 59 2.042 2.830 0.127 - 2TET C36 60 2.074 2.889 0.249 - 2TET C37 61 1.989 2.988 0.301 - 2TET C38 62 1.884 3.044 0.226 - 2TET C39 63 1.856 2.988 0.099 - 2TET C40 64 1.938 2.881 0.053 - 2TET C41 65 1.738 3.048 0.024 - 2TET N2 66 1.672 2.946 -0.055 - 2TET C42 67 1.785 3.167 -0.058 - 2TET C43 68 1.829 2.598 0.180 - 2TET C44 69 1.690 2.572 0.190 - 2TET H20 70 1.663 2.370 -0.083 - 2TET H21 71 1.882 2.420 -0.112 - 2TET H22 72 2.311 2.797 0.120 - 2TET H23 73 2.525 2.441 0.047 - 2TET H24 74 2.647 2.555 0.040 - 2TET H25 75 2.569 2.512 -0.112 - 2TET H26 76 2.321 2.421 -0.059 - 2TET H27 77 2.088 2.392 -0.036 - 2TET H28 78 2.154 2.855 0.312 - 2TET H29 79 2.020 3.030 0.397 - 2TET H30 80 1.819 3.114 0.276 - 2TET H31 81 1.906 2.828 -0.037 - 2TET H32 82 1.664 3.068 0.100 - 2TET H33 83 1.725 2.864 -0.081 - 2TET H34 84 1.720 3.180 -0.145 - 2TET H35 85 1.887 3.150 -0.093 - 2TET H36 86 1.775 3.261 -0.002 - 2TET H37 87 1.882 2.653 0.257 - 2TET H38 88 1.628 2.615 0.267 - 3TET C45 89 1.541 2.957 -0.097 - 3TET O5 90 1.483 3.051 -0.063 - 3TET C46 91 1.479 2.849 -0.177 - 3TET C47 92 1.337 2.846 -0.209 - 3TET C48 93 1.283 2.751 -0.294 - 3TET C49 94 1.357 2.633 -0.322 - 3TET C50 95 1.300 2.519 -0.400 - 3TET C51 96 1.225 2.534 -0.516 - 3TET C52 97 1.178 2.420 -0.588 - 3TET C53 98 1.186 2.293 -0.533 - 3TET O6 99 1.114 2.200 -0.591 - 3TET C54 100 1.111 2.063 -0.545 - 3TET C55 101 1.258 2.279 -0.411 - 3TET C56 102 1.316 2.387 -0.346 - 3TET C57 103 1.199 2.661 -0.586 - 3TET C58 104 1.066 2.692 -0.618 - 3TET C59 105 1.031 2.805 -0.688 - 3TET C60 106 1.133 2.895 -0.722 - 3TET C61 107 1.270 2.876 -0.684 - 3TET C62 108 1.304 2.754 -0.617 - 3TET C63 109 1.387 2.961 -0.723 - 3TET N3 110 1.347 3.093 -0.670 - 3TET C64 111 1.411 2.974 -0.874 - 3TET C65 112 1.488 2.630 -0.286 - 3TET C66 113 1.551 2.738 -0.221 - 3TET H39 114 1.286 2.937 -0.182 - 3TET H40 115 1.180 2.751 -0.325 - 3TET H41 116 1.123 2.438 -0.680 - 3TET H42 117 1.065 1.992 -0.614 - 3TET H43 118 1.055 2.059 -0.451 - 3TET H44 119 1.211 2.023 -0.527 - 3TET H45 120 1.278 2.181 -0.367 - 3TET H46 121 1.376 2.361 -0.259 - 3TET H47 122 0.986 2.621 -0.597 - 3TET H48 123 0.926 2.819 -0.712 - 3TET H49 124 1.108 2.988 -0.772 - 3TET H50 125 1.406 2.732 -0.587 - 3TET H51 126 1.479 2.931 -0.672 - 3TET H52 127 1.258 3.113 -0.625 - 3TET H53 128 1.336 3.045 -0.909 - 3TET H54 129 1.398 2.879 -0.926 - 3TET H55 130 1.513 3.012 -0.892 - 3TET H56 131 1.541 2.538 -0.309 - 3TET H57 132 1.657 2.735 -0.201 - 4TET C67 133 1.424 3.210 -0.690 - 4TET O7 134 1.545 3.198 -0.713 - 4TET C68 135 1.347 3.340 -0.678 - 4TET C69 136 1.205 3.342 -0.662 - 4TET C70 137 1.141 3.460 -0.653 - 4TET C71 138 1.201 3.579 -0.667 - 4TET C72 139 1.118 3.703 -0.665 - 4TET C73 140 1.145 3.823 -0.598 - 4TET C74 141 1.057 3.930 -0.612 - 4TET C75 142 0.942 3.922 -0.688 - 4TET O8 143 0.852 4.019 -0.713 - 4TET C76 144 0.867 4.146 -0.645 - 4TET C77 145 0.926 3.811 -0.761 - 4TET C78 146 1.002 3.702 -0.748 - 4TET C79 147 1.263 3.830 -0.505 - 4TET C80 148 1.298 3.728 -0.413 - 4TET C81 149 1.423 3.733 -0.336 - 4TET C82 150 1.508 3.838 -0.352 - 4TET C83 151 1.466 3.951 -0.432 - 4TET C84 152 1.349 3.939 -0.510 - 4TET C85 153 1.564 4.065 -0.457 - 4TET N4 154 1.665 4.042 -0.559 - 4TET C86 155 1.643 4.106 -0.325 - 4TET C87 156 1.337 3.581 -0.695 - 4TET C88 157 1.411 3.463 -0.697 - 4TET H58 158 1.150 3.251 -0.641 - 4TET H59 159 1.035 3.455 -0.634 - 4TET H60 160 1.072 4.023 -0.558 - 4TET H61 161 0.896 4.131 -0.541 - 4TET H62 162 0.772 4.199 -0.636 - 4TET H63 163 0.936 4.208 -0.702 - 4TET H64 164 0.845 3.816 -0.833 - 4TET H65 165 0.985 3.614 -0.810 - 4TET H66 166 1.231 3.646 -0.392 - 4TET H67 167 1.441 3.645 -0.275 - 4TET H68 168 1.600 3.838 -0.295 - 4TET H69 169 1.334 4.022 -0.579 - 4TET H70 170 1.504 4.152 -0.486 - 4TET H71 171 1.757 4.013 -0.525 - 4TET H72 172 1.737 4.051 -0.324 - 4TET H73 173 1.588 4.074 -0.236 - 4TET H74 174 1.663 4.214 -0.325 - 4TET H75 175 1.390 3.673 -0.711 - 4TET H76 176 1.519 3.468 -0.713 - 5CAP C89 177 1.165 1.981 1.198 - 5CAP O9 178 1.189 2.114 1.151 - 5CAP H77 179 1.261 1.928 1.188 - 5CAP H78 180 1.081 1.935 1.146 - 5CAP H79 181 1.155 1.987 1.307 - 6CAP C90 182 1.748 4.105 -0.967 - 6CAP C91 183 1.830 4.162 -0.853 - 6CAP C92 184 1.815 4.314 -0.843 - 6CAP C93 185 1.980 4.125 -0.880 - 6CAP O10 186 1.796 4.091 -0.732 - 6CAP C94 187 1.672 4.107 -0.678 - 6CAP O11 188 1.586 4.182 -0.715 - 6CAP H80 189 1.643 4.132 -0.957 - 6CAP H81 190 1.757 3.996 -0.969 - 6CAP H82 191 1.788 4.145 -1.061 - 6CAP H83 192 1.858 4.372 -0.925 - 6CAP H84 193 1.865 4.347 -0.752 - 6CAP H85 194 1.713 4.352 -0.832 - 6CAP H86 195 1.989 4.019 -0.900 - 6CAP H87 196 2.017 4.181 -0.967 - 6CAP H88 197 2.039 4.143 -0.790 - 4.35078 4.35078 4.35078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176000.0 - 197 - 1TET C1 1 0.725 3.071 0.792 - 1TET O1 2 0.654 3.104 0.698 - 1TET C2 3 0.812 2.956 0.768 - 1TET C3 4 0.826 2.908 0.640 - 1TET C4 5 0.919 2.805 0.606 - 1TET C5 6 0.996 2.750 0.709 - 1TET C6 7 1.081 2.635 0.683 - 1TET C7 8 1.188 2.637 0.591 - 1TET C8 9 1.271 2.523 0.592 - 1TET C9 10 1.251 2.407 0.663 - 1TET O2 11 1.334 2.297 0.639 - 1TET C10 12 1.311 2.190 0.735 - 1TET C11 13 1.142 2.407 0.748 - 1TET C12 14 1.057 2.520 0.755 - 1TET C13 15 1.225 2.750 0.502 - 1TET C14 16 1.232 2.882 0.547 - 1TET C15 17 1.254 2.989 0.460 - 1TET C16 18 1.277 2.960 0.323 - 1TET C17 19 1.273 2.830 0.278 - 1TET C18 20 1.255 2.726 0.370 - 1TET C19 21 1.289 2.793 0.134 - 1TET N1 22 1.435 2.766 0.120 - 1TET C20 23 1.246 2.906 0.037 - 1TET C21 24 0.989 2.799 0.841 - 1TET C22 25 0.896 2.896 0.869 - 1TET H1 26 0.774 2.958 0.560 - 1TET H2 27 0.927 2.770 0.504 - 1TET H3 28 1.362 2.540 0.533 - 1TET H4 29 1.398 2.125 0.721 - 1TET H5 30 1.225 2.123 0.721 - 1TET H6 31 1.311 2.225 0.839 - 1TET H7 32 1.112 2.328 0.816 - 1TET H8 33 0.966 2.524 0.813 - 1TET H9 34 1.218 2.905 0.652 - 1TET H10 35 1.256 3.086 0.510 - 1TET H11 36 1.302 3.037 0.250 - 1TET H12 37 1.254 2.623 0.336 - 1TET H13 38 1.225 2.708 0.110 - 1TET H14 39 1.498 2.837 0.156 - 1TET H15 40 1.152 2.954 0.064 - 1TET H16 41 1.239 2.862 -0.064 - 1TET H17 42 1.322 2.985 0.036 - 1TET H18 43 1.049 2.756 0.921 - 1TET H19 44 0.890 2.927 0.973 - 2TET C23 45 1.485 2.635 0.117 - 2TET O3 46 1.412 2.541 0.087 - 2TET C24 47 1.633 2.606 0.127 - 2TET C25 48 1.727 2.704 0.135 - 2TET C26 49 1.857 2.676 0.171 - 2TET C27 50 1.903 2.545 0.186 - 2TET C28 51 2.039 2.513 0.215 - 2TET C29 52 2.148 2.548 0.132 - 2TET C30 53 2.275 2.514 0.184 - 2TET C31 54 2.299 2.451 0.307 - 2TET O4 55 2.427 2.409 0.334 - 2TET C32 56 2.441 2.298 0.421 - 2TET C33 57 2.185 2.424 0.386 - 2TET C34 58 2.058 2.453 0.342 - 2TET C35 59 2.137 2.595 -0.012 - 2TET C36 60 2.224 2.695 -0.056 - 2TET C37 61 2.227 2.731 -0.189 - 2TET C38 62 2.150 2.662 -0.286 - 2TET C39 63 2.067 2.560 -0.244 - 2TET C40 64 2.058 2.524 -0.109 - 2TET C41 65 1.975 2.495 -0.352 - 2TET N2 66 1.844 2.552 -0.351 - 2TET C42 67 1.978 2.344 -0.327 - 2TET C43 68 1.810 2.443 0.172 - 2TET C44 69 1.672 2.477 0.150 - 2TET H20 70 1.702 2.809 0.124 - 2TET H21 71 1.925 2.762 0.176 - 2TET H22 72 2.357 2.532 0.114 - 2TET H23 73 2.544 2.261 0.411 - 2TET H24 74 2.372 2.218 0.396 - 2TET H25 75 2.425 2.330 0.524 - 2TET H26 76 2.193 2.381 0.486 - 2TET H27 77 1.973 2.438 0.407 - 2TET H28 78 2.285 2.756 0.009 - 2TET H29 79 2.293 2.807 -0.229 - 2TET H30 80 2.151 2.695 -0.389 - 2TET H31 81 1.982 2.450 -0.083 - 2TET H32 82 2.020 2.504 -0.450 - 2TET H33 83 1.816 2.621 -0.282 - 2TET H34 84 1.915 2.325 -0.241 - 2TET H35 85 2.081 2.311 -0.306 - 2TET H36 86 1.936 2.300 -0.418 - 2TET H37 87 1.831 2.336 0.172 - 2TET H38 88 1.601 2.395 0.143 - 3TET C45 89 1.742 2.523 -0.439 - 3TET O5 90 1.753 2.450 -0.538 - 3TET C46 91 1.605 2.570 -0.415 - 3TET C47 92 1.563 2.577 -0.284 - 3TET C48 93 1.433 2.612 -0.250 - 3TET C49 94 1.342 2.648 -0.346 - 3TET C50 95 1.202 2.687 -0.311 - 3TET C51 96 1.135 2.804 -0.348 - 3TET C52 97 1.002 2.818 -0.309 - 3TET C53 98 0.933 2.734 -0.223 - 3TET O6 99 0.806 2.757 -0.177 - 3TET C54 100 0.763 2.890 -0.156 - 3TET C55 101 0.999 2.620 -0.195 - 3TET C56 102 1.131 2.595 -0.235 - 3TET C57 103 1.196 2.901 -0.437 - 3TET C58 104 1.135 2.945 -0.553 - 3TET C59 105 1.188 3.044 -0.634 - 3TET C60 106 1.315 3.096 -0.604 - 3TET C61 107 1.379 3.049 -0.491 - 3TET C62 108 1.323 2.954 -0.406 - 3TET C63 109 1.525 3.092 -0.459 - 3TET N3 110 1.536 3.235 -0.471 - 3TET C64 111 1.612 3.033 -0.569 - 3TET C65 112 1.384 2.633 -0.481 - 3TET C66 113 1.510 2.597 -0.512 - 3TET H39 114 1.621 2.555 -0.196 - 3TET H40 115 1.399 2.631 -0.148 - 3TET H41 116 0.954 2.912 -0.335 - 3TET H42 117 0.690 2.894 -0.074 - 3TET H43 118 0.724 2.935 -0.247 - 3TET H44 119 0.844 2.956 -0.124 - 3TET H45 120 0.942 2.549 -0.136 - 3TET H46 121 1.176 2.501 -0.204 - 3TET H47 122 1.040 2.899 -0.581 - 3TET H48 123 1.133 3.087 -0.718 - 3TET H49 124 1.353 3.166 -0.676 - 3TET H50 125 1.366 2.928 -0.310 - 3TET H51 126 1.567 3.048 -0.369 - 3TET H52 127 1.489 3.280 -0.550 - 3TET H53 128 1.717 3.044 -0.540 - 3TET H54 129 1.598 3.086 -0.664 - 3TET H55 130 1.589 2.926 -0.570 - 3TET H56 131 1.309 2.649 -0.558 - 3TET H57 132 1.551 2.591 -0.612 - 4TET C67 133 1.647 3.301 -0.417 - 4TET O7 134 1.724 3.236 -0.350 - 4TET C68 135 1.666 3.448 -0.436 - 4TET C69 136 1.792 3.501 -0.464 - 4TET C70 137 1.811 3.641 -0.479 - 4TET C71 138 1.701 3.726 -0.465 - 4TET C72 139 1.723 3.870 -0.486 - 4TET C73 140 1.642 3.954 -0.560 - 4TET C74 141 1.671 4.096 -0.541 - 4TET C75 142 1.778 4.144 -0.465 - 4TET O8 143 1.799 4.280 -0.466 - 4TET C76 144 1.883 4.346 -0.369 - 4TET C77 145 1.856 4.058 -0.393 - 4TET C78 146 1.828 3.922 -0.408 - 4TET C79 147 1.535 3.913 -0.657 - 4TET C80 148 1.414 3.978 -0.674 - 4TET C81 149 1.323 3.937 -0.768 - 4TET C82 150 1.346 3.826 -0.844 - 4TET C83 151 1.468 3.755 -0.834 - 4TET C84 152 1.560 3.797 -0.739 - 4TET C85 153 1.485 3.618 -0.906 - 4TET N4 154 1.478 3.524 -0.800 - 4TET C86 155 1.618 3.605 -0.966 - 4TET C87 156 1.572 3.677 -0.434 - 4TET C88 157 1.561 3.537 -0.404 - 4TET H58 158 1.875 3.432 -0.475 - 4TET H59 159 1.908 3.680 -0.507 - 4TET H60 160 1.611 4.173 -0.589 - 4TET H61 161 1.885 4.301 -0.270 - 4TET H62 162 1.858 4.454 -0.367 - 4TET H63 163 1.986 4.345 -0.405 - 4TET H64 164 1.932 4.096 -0.326 - 4TET H65 165 1.896 3.856 -0.356 - 4TET H66 166 1.385 4.060 -0.608 - 4TET H67 167 1.230 3.992 -0.782 - 4TET H68 168 1.272 3.795 -0.916 - 4TET H69 169 1.655 3.744 -0.736 - 4TET H70 170 1.402 3.601 -0.976 - 4TET H71 171 1.566 3.503 -0.751 - 4TET H72 172 1.700 3.593 -0.894 - 4TET H73 173 1.644 3.693 -1.025 - 4TET H74 174 1.611 3.515 -1.028 - 4TET H75 175 1.489 3.746 -0.421 - 4TET H76 176 1.467 3.498 -0.367 - 5CAP C89 177 0.618 3.227 0.940 - 5CAP O9 178 0.721 3.129 0.915 - 5CAP H77 179 0.620 3.247 1.048 - 5CAP H78 180 0.520 3.192 0.905 - 5CAP H79 181 0.634 3.319 0.883 - 6CAP C90 182 1.039 3.649 -0.749 - 6CAP C91 183 1.143 3.567 -0.676 - 6CAP C92 184 1.077 3.425 -0.653 - 6CAP C93 185 1.196 3.635 -0.545 - 6CAP O10 186 1.245 3.557 -0.771 - 6CAP C94 187 1.362 3.499 -0.735 - 6CAP O11 188 1.376 3.418 -0.644 - 6CAP H80 189 1.079 3.740 -0.795 - 6CAP H81 190 0.965 3.687 -0.676 - 6CAP H82 191 0.991 3.591 -0.827 - 6CAP H83 192 1.130 3.372 -0.575 - 6CAP H84 193 1.084 3.378 -0.752 - 6CAP H85 194 0.972 3.430 -0.621 - 6CAP H86 195 1.255 3.564 -0.486 - 6CAP H87 196 1.256 3.724 -0.566 - 6CAP H88 197 1.112 3.677 -0.489 - 4.36118 4.36118 4.36118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180000.0 - 197 - 1TET C1 1 1.130 3.089 -0.373 - 1TET O1 2 1.251 3.080 -0.403 - 1TET C2 3 1.087 3.070 -0.233 - 1TET C3 4 0.950 3.085 -0.194 - 1TET C4 5 0.908 3.068 -0.064 - 1TET C5 6 0.999 3.020 0.033 - 1TET C6 7 0.958 3.021 0.177 - 1TET C7 8 0.983 2.914 0.269 - 1TET C8 9 0.938 2.913 0.404 - 1TET C9 10 0.864 3.021 0.445 - 1TET O2 11 0.820 3.026 0.576 - 1TET C10 12 0.765 3.138 0.631 - 1TET C11 13 0.838 3.133 0.358 - 1TET C12 14 0.890 3.125 0.233 - 1TET C13 15 1.059 2.796 0.226 - 1TET C14 16 1.029 2.727 0.113 - 1TET C15 17 1.103 2.622 0.065 - 1TET C16 18 1.215 2.580 0.137 - 1TET C17 19 1.250 2.643 0.254 - 1TET C18 20 1.172 2.749 0.303 - 1TET C19 21 1.357 2.585 0.344 - 1TET N1 22 1.478 2.584 0.269 - 1TET C20 23 1.318 2.438 0.385 - 1TET C21 24 1.135 3.005 -0.001 - 1TET C22 25 1.179 3.029 -0.130 - 1TET H1 26 0.872 3.123 -0.259 - 1TET H2 27 0.802 3.079 -0.041 - 1TET H3 28 0.956 2.820 0.456 - 1TET H4 29 0.837 3.220 0.624 - 1TET H5 30 0.746 3.117 0.737 - 1TET H6 31 0.670 3.156 0.578 - 1TET H7 32 0.790 3.227 0.383 - 1TET H8 33 0.872 3.212 0.170 - 1TET H9 34 0.953 2.764 0.045 - 1TET H10 35 1.071 2.581 -0.031 - 1TET H11 36 1.270 2.496 0.095 - 1TET H12 37 1.198 2.799 0.396 - 1TET H13 38 1.361 2.642 0.437 - 1TET H14 39 1.491 2.620 0.174 - 1TET H15 40 1.298 2.382 0.293 - 1TET H16 41 1.225 2.441 0.442 - 1TET H17 42 1.401 2.391 0.439 - 1TET H18 43 1.207 2.985 0.077 - 1TET H19 44 1.281 3.007 -0.162 - 2TET C23 45 1.598 2.569 0.340 - 2TET O3 46 1.597 2.553 0.461 - 2TET C24 47 1.719 2.556 0.264 - 2TET C25 48 1.715 2.527 0.129 - 2TET C26 49 1.833 2.509 0.054 - 2TET C27 50 1.958 2.539 0.113 - 2TET C28 51 2.087 2.522 0.047 - 2TET C29 52 2.188 2.618 0.046 - 2TET C30 53 2.315 2.581 -0.005 - 2TET C31 54 2.333 2.455 -0.067 - 2TET O4 55 2.455 2.408 -0.110 - 2TET C32 56 2.570 2.488 -0.080 - 2TET C33 57 2.229 2.366 -0.072 - 2TET C34 58 2.108 2.399 -0.020 - 2TET C35 59 2.155 2.758 0.081 - 2TET C36 60 2.239 2.824 0.176 - 2TET C37 61 2.206 2.944 0.230 - 2TET C38 62 2.096 3.011 0.183 - 2TET C39 63 2.009 2.955 0.087 - 2TET C40 64 2.043 2.827 0.037 - 2TET C41 65 1.888 3.028 0.035 - 2TET N2 66 1.802 2.940 -0.035 - 2TET C42 67 1.919 3.153 -0.054 - 2TET C43 68 1.959 2.572 0.254 - 2TET C44 69 1.840 2.581 0.330 - 2TET H20 70 1.624 2.498 0.077 - 2TET H21 71 1.820 2.483 -0.050 - 2TET H22 72 2.396 2.652 0.002 - 2TET H23 73 2.658 2.449 -0.133 - 2TET H24 74 2.582 2.483 0.029 - 2TET H25 75 2.560 2.589 -0.123 - 2TET H26 76 2.243 2.264 -0.108 - 2TET H27 77 2.034 2.321 -0.034 - 2TET H28 78 2.327 2.775 0.217 - 2TET H29 79 2.272 2.996 0.299 - 2TET H30 80 2.066 3.109 0.220 - 2TET H31 81 1.976 2.768 -0.025 - 2TET H32 82 1.835 3.070 0.121 - 2TET H33 83 1.828 2.915 -0.130 - 2TET H34 84 1.974 3.227 0.004 - 2TET H35 85 1.818 3.185 -0.080 - 2TET H36 86 1.978 3.122 -0.141 - 2TET H37 87 2.052 2.593 0.308 - 2TET H38 88 1.845 2.612 0.434 - 3TET C45 89 1.671 2.907 -0.004 - 3TET O5 90 1.620 2.959 0.096 - 3TET C46 91 1.593 2.816 -0.082 - 3TET C47 92 1.657 2.741 -0.180 - 3TET C48 93 1.587 2.647 -0.258 - 3TET C49 94 1.450 2.621 -0.237 - 3TET C50 95 1.371 2.529 -0.325 - 3TET C51 96 1.386 2.515 -0.463 - 3TET C52 97 1.304 2.422 -0.529 - 3TET C53 98 1.206 2.347 -0.465 - 3TET O6 99 1.124 2.261 -0.534 - 3TET C54 100 1.108 2.277 -0.677 - 3TET C55 101 1.203 2.355 -0.325 - 3TET C56 102 1.280 2.440 -0.256 - 3TET C57 103 1.474 2.597 -0.547 - 3TET C58 104 1.585 2.527 -0.609 - 3TET C59 105 1.671 2.592 -0.694 - 3TET C60 106 1.661 2.733 -0.708 - 3TET C61 107 1.556 2.801 -0.651 - 3TET C62 108 1.469 2.732 -0.567 - 3TET C63 109 1.538 2.949 -0.685 - 3TET N3 110 1.547 3.040 -0.576 - 3TET C64 111 1.406 2.969 -0.755 - 3TET C65 112 1.389 2.699 -0.135 - 3TET C66 113 1.456 2.797 -0.060 - 3TET H39 114 1.766 2.736 -0.191 - 3TET H40 115 1.642 2.595 -0.336 - 3TET H41 116 1.319 2.410 -0.635 - 3TET H42 117 1.194 2.230 -0.726 - 3TET H43 118 1.102 2.380 -0.715 - 3TET H44 119 1.020 2.222 -0.713 - 3TET H45 120 1.126 2.297 -0.277 - 3TET H46 121 1.269 2.444 -0.147 - 3TET H47 122 1.595 2.421 -0.586 - 3TET H48 123 1.754 2.532 -0.728 - 3TET H49 124 1.732 2.794 -0.762 - 3TET H50 125 1.381 2.785 -0.533 - 3TET H51 126 1.617 2.978 -0.754 - 3TET H52 127 1.481 3.026 -0.500 - 3TET H53 128 1.394 3.076 -0.770 - 3TET H54 129 1.322 2.935 -0.695 - 3TET H55 130 1.402 2.915 -0.850 - 3TET H56 131 1.285 2.671 -0.119 - 3TET H57 132 1.394 2.843 0.016 - 4TET C67 133 1.622 3.158 -0.566 - 4TET O7 134 1.676 3.201 -0.668 - 4TET C68 135 1.624 3.224 -0.435 - 4TET C69 136 1.699 3.341 -0.418 - 4TET C70 137 1.708 3.401 -0.294 - 4TET C71 138 1.624 3.369 -0.185 - 4TET C72 139 1.628 3.454 -0.065 - 4TET C73 140 1.619 3.596 -0.068 - 4TET C74 141 1.644 3.659 0.050 - 4TET C75 142 1.660 3.598 0.172 - 4TET O8 143 1.681 3.677 0.288 - 4TET C76 144 1.707 3.615 0.409 - 4TET C77 145 1.656 3.456 0.180 - 4TET C78 146 1.631 3.388 0.059 - 4TET C79 147 1.588 3.674 -0.188 - 4TET C80 148 1.656 3.793 -0.228 - 4TET C81 149 1.608 3.860 -0.340 - 4TET C82 150 1.506 3.813 -0.417 - 4TET C83 151 1.433 3.701 -0.379 - 4TET C84 152 1.471 3.634 -0.262 - 4TET C85 153 1.312 3.652 -0.459 - 4TET N4 154 1.196 3.667 -0.368 - 4TET C86 155 1.317 3.517 -0.522 - 4TET C87 156 1.542 3.255 -0.203 - 4TET C88 157 1.548 3.180 -0.321 - 4TET H58 158 1.754 3.377 -0.505 - 4TET H59 159 1.780 3.482 -0.289 - 4TET H60 160 1.650 3.767 0.052 - 4TET H61 161 1.720 3.698 0.479 - 4TET H62 162 1.797 3.554 0.402 - 4TET H63 163 1.621 3.558 0.446 - 4TET H64 164 1.674 3.396 0.268 - 4TET H65 165 1.627 3.279 0.061 - 4TET H66 166 1.740 3.822 -0.167 - 4TET H67 167 1.648 3.959 -0.363 - 4TET H68 168 1.490 3.872 -0.506 - 4TET H69 169 1.417 3.548 -0.225 - 4TET H70 170 1.298 3.724 -0.541 - 4TET H71 171 1.206 3.632 -0.273 - 4TET H72 172 1.315 3.440 -0.444 - 4TET H73 173 1.409 3.502 -0.579 - 4TET H74 174 1.225 3.498 -0.577 - 4TET H75 175 1.473 3.222 -0.126 - 4TET H76 176 1.494 3.087 -0.332 - 5CAP C89 177 1.079 3.154 -0.595 - 5CAP O9 178 1.032 3.124 -0.461 - 5CAP H77 179 1.149 3.076 -0.630 - 5CAP H78 180 1.131 3.250 -0.588 - 5CAP H79 181 0.994 3.156 -0.663 - 6CAP C90 182 0.915 3.898 -0.097 - 6CAP C91 183 0.951 3.915 -0.247 - 6CAP C92 184 1.012 4.050 -0.275 - 6CAP C93 185 0.827 3.893 -0.324 - 6CAP O10 186 1.050 3.812 -0.256 - 6CAP C94 187 1.110 3.779 -0.375 - 6CAP O11 188 1.084 3.827 -0.486 - 6CAP H80 189 0.838 3.969 -0.066 - 6CAP H81 190 1.003 3.908 -0.033 - 6CAP H82 191 0.881 3.795 -0.083 - 6CAP H83 192 1.049 4.054 -0.377 - 6CAP H84 193 1.106 4.057 -0.219 - 6CAP H85 194 0.942 4.132 -0.259 - 6CAP H86 195 0.847 3.913 -0.430 - 6CAP H87 196 0.790 3.790 -0.320 - 6CAP H88 197 0.755 3.967 -0.289 - 4.35669 4.35669 4.35669 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188000.0 - 197 - 1TET C1 1 2.048 3.421 -0.484 - 1TET O1 2 2.164 3.462 -0.475 - 1TET C2 3 1.960 3.435 -0.373 - 1TET C3 4 1.824 3.395 -0.386 - 1TET C4 5 1.736 3.421 -0.278 - 1TET C5 6 1.785 3.464 -0.153 - 1TET C6 7 1.709 3.479 -0.037 - 1TET C7 8 1.633 3.374 0.025 - 1TET C8 9 1.564 3.407 0.143 - 1TET C9 10 1.560 3.536 0.194 - 1TET O2 11 1.504 3.575 0.311 - 1TET C10 12 1.440 3.476 0.392 - 1TET C11 13 1.621 3.639 0.124 - 1TET C12 14 1.692 3.611 0.004 - 1TET C13 15 1.645 3.229 -0.003 - 1TET C14 16 1.771 3.167 -0.020 - 1TET C15 17 1.783 3.027 -0.036 - 1TET C16 18 1.667 2.948 -0.039 - 1TET C17 19 1.539 3.009 -0.026 - 1TET C18 20 1.524 3.148 0.002 - 1TET C19 21 1.412 2.928 -0.024 - 1TET N1 22 1.441 2.799 0.044 - 1TET C20 23 1.362 2.904 -0.164 - 1TET C21 24 1.922 3.504 -0.145 - 1TET C22 25 2.008 3.494 -0.252 - 1TET H1 26 1.788 3.359 -0.482 - 1TET H2 27 1.636 3.379 -0.283 - 1TET H3 28 1.511 3.333 0.202 - 1TET H4 29 1.363 3.428 0.331 - 1TET H5 30 1.404 3.516 0.487 - 1TET H6 31 1.517 3.402 0.419 - 1TET H7 32 1.610 3.744 0.152 - 1TET H8 33 1.744 3.693 -0.044 - 1TET H9 34 1.861 3.226 -0.031 - 1TET H10 35 1.883 2.986 -0.042 - 1TET H11 36 1.678 2.843 -0.061 - 1TET H12 37 1.431 3.200 0.028 - 1TET H13 38 1.337 2.987 0.031 - 1TET H14 39 1.513 2.736 0.009 - 1TET H15 40 1.437 2.872 -0.237 - 1TET H16 41 1.319 3.000 -0.193 - 1TET H17 42 1.280 2.833 -0.154 - 1TET H18 43 1.964 3.543 -0.053 - 1TET H19 44 2.113 3.518 -0.237 - 2TET C23 45 1.385 2.753 0.162 - 2TET O3 46 1.321 2.825 0.239 - 2TET C24 47 1.403 2.613 0.203 - 2TET C25 48 1.389 2.514 0.105 - 2TET C26 49 1.383 2.379 0.145 - 2TET C27 50 1.392 2.343 0.277 - 2TET C28 51 1.387 2.198 0.323 - 2TET C29 52 1.473 2.101 0.276 - 2TET C30 53 1.474 1.967 0.331 - 2TET C31 54 1.384 1.939 0.437 - 2TET O4 55 1.402 1.816 0.492 - 2TET C32 56 1.332 1.780 0.610 - 2TET C33 57 1.289 2.037 0.476 - 2TET C34 58 1.292 2.164 0.417 - 2TET C35 59 1.583 2.131 0.177 - 2TET C36 60 1.620 2.032 0.088 - 2TET C37 61 1.721 2.055 -0.003 - 2TET C38 62 1.801 2.178 -0.001 - 2TET C39 63 1.761 2.281 0.085 - 2TET C40 64 1.659 2.250 0.174 - 2TET C41 65 1.837 2.413 0.102 - 2TET N2 66 1.850 2.474 -0.030 - 2TET C42 67 1.986 2.385 0.140 - 2TET C43 68 1.415 2.447 0.370 - 2TET C44 69 1.425 2.579 0.337 - 2TET H20 70 1.376 2.550 0.003 - 2TET H21 71 1.366 2.297 0.075 - 2TET H22 72 1.542 1.888 0.301 - 2TET H23 73 1.307 1.868 0.670 - 2TET H24 74 1.391 1.713 0.672 - 2TET H25 75 1.240 1.723 0.585 - 2TET H26 76 1.212 2.021 0.551 - 2TET H27 77 1.219 2.234 0.456 - 2TET H28 78 1.572 1.935 0.089 - 2TET H29 79 1.746 1.979 -0.075 - 2TET H30 80 1.877 2.196 -0.076 - 2TET H31 81 1.633 2.327 0.245 - 2TET H32 82 1.789 2.480 0.175 - 2TET H33 83 1.920 2.432 -0.092 - 2TET H34 84 2.027 2.325 0.059 - 2TET H35 85 1.999 2.313 0.222 - 2TET H36 86 2.039 2.473 0.173 - 2TET H37 87 1.424 2.424 0.475 - 2TET H38 88 1.430 2.651 0.417 - 3TET C45 89 1.758 2.558 -0.084 - 3TET O5 90 1.673 2.601 -0.012 - 3TET C46 91 1.741 2.585 -0.233 - 3TET C47 92 1.609 2.614 -0.280 - 3TET C48 93 1.594 2.648 -0.415 - 3TET C49 94 1.703 2.641 -0.500 - 3TET C50 95 1.680 2.675 -0.642 - 3TET C51 96 1.631 2.800 -0.685 - 3TET C52 97 1.608 2.826 -0.822 - 3TET C53 98 1.635 2.725 -0.922 - 3TET O6 99 1.604 2.751 -1.052 - 3TET C54 100 1.713 2.728 -1.147 - 3TET C55 101 1.688 2.604 -0.877 - 3TET C56 102 1.712 2.584 -0.740 - 3TET C57 103 1.603 2.908 -0.588 - 3TET C58 104 1.688 2.941 -0.485 - 3TET C59 105 1.666 3.057 -0.407 - 3TET C60 106 1.546 3.135 -0.422 - 3TET C61 107 1.451 3.096 -0.515 - 3TET C62 108 1.484 2.982 -0.595 - 3TET C63 109 1.318 3.168 -0.534 - 3TET N3 110 1.298 3.284 -0.445 - 3TET C64 111 1.204 3.072 -0.504 - 3TET C65 112 1.825 2.600 -0.450 - 3TET C66 113 1.849 2.566 -0.318 - 3TET H39 114 1.517 2.616 -0.224 - 3TET H40 115 1.497 2.659 -0.461 - 3TET H41 116 1.567 2.915 -0.867 - 3TET H42 117 1.801 2.787 -1.118 - 3TET H43 118 1.690 2.764 -1.248 - 3TET H44 119 1.741 2.622 -1.147 - 3TET H45 120 1.710 2.524 -0.947 - 3TET H46 121 1.767 2.495 -0.712 - 3TET H47 122 1.770 2.874 -0.467 - 3TET H48 123 1.725 3.091 -0.323 - 3TET H49 124 1.533 3.219 -0.355 - 3TET H50 125 1.414 2.957 -0.673 - 3TET H51 126 1.316 3.206 -0.636 - 3TET H52 127 1.243 3.262 -0.363 - 3TET H53 128 1.188 3.009 -0.591 - 3TET H54 129 1.116 3.134 -0.489 - 3TET H55 130 1.219 3.016 -0.412 - 3TET H56 131 1.912 2.609 -0.515 - 3TET H57 132 1.949 2.534 -0.291 - 4TET C67 133 1.360 3.408 -0.459 - 4TET O7 134 1.413 3.440 -0.565 - 4TET C68 135 1.351 3.505 -0.356 - 4TET C69 136 1.353 3.644 -0.386 - 4TET C70 137 1.351 3.738 -0.284 - 4TET C71 138 1.354 3.697 -0.147 - 4TET C72 139 1.366 3.794 -0.035 - 4TET C73 140 1.294 3.793 0.089 - 4TET C74 141 1.329 3.889 0.187 - 4TET C75 142 1.420 3.989 0.165 - 4TET O8 143 1.448 4.079 0.267 - 4TET C76 144 1.577 4.127 0.281 - 4TET C77 145 1.489 3.998 0.043 - 4TET C78 146 1.460 3.902 -0.056 - 4TET C79 147 1.189 3.694 0.126 - 4TET C80 148 1.177 3.634 0.249 - 4TET C81 149 1.085 3.531 0.272 - 4TET C82 150 0.999 3.485 0.171 - 4TET C83 151 1.002 3.544 0.044 - 4TET C84 152 1.091 3.656 0.027 - 4TET C85 153 0.925 3.483 -0.077 - 4TET N4 154 1.017 3.399 -0.152 - 4TET C86 155 0.868 3.592 -0.170 - 4TET C87 156 1.361 3.561 -0.122 - 4TET C88 157 1.350 3.466 -0.225 - 4TET H58 158 1.362 3.678 -0.489 - 4TET H59 159 1.353 3.837 -0.328 - 4TET H60 160 1.264 3.880 0.273 - 4TET H61 161 1.646 4.045 0.300 - 4TET H62 162 1.583 4.192 0.369 - 4TET H63 163 1.609 4.182 0.193 - 4TET H64 164 1.558 4.081 0.028 - 4TET H65 165 1.516 3.905 -0.148 - 4TET H66 166 1.250 3.667 0.322 - 4TET H67 167 1.083 3.475 0.365 - 4TET H68 168 0.923 3.409 0.190 - 4TET H69 169 1.103 3.700 -0.072 - 4TET H70 170 0.841 3.426 -0.036 - 4TET H71 171 1.114 3.431 -0.155 - 4TET H72 172 0.799 3.650 -0.107 - 4TET H73 173 0.814 3.549 -0.256 - 4TET H74 174 0.946 3.659 -0.208 - 4TET H75 175 1.357 3.525 -0.020 - 4TET H76 176 1.348 3.360 -0.201 - 5CAP C89 177 2.090 3.350 -0.705 - 5CAP O9 178 2.005 3.354 -0.593 - 5CAP H77 179 2.114 3.448 -0.745 - 5CAP H78 180 2.049 3.283 -0.781 - 5CAP H79 181 2.182 3.304 -0.666 - 6CAP C90 182 0.930 2.977 -0.072 - 6CAP C91 183 0.852 3.064 -0.166 - 6CAP C92 184 0.701 3.052 -0.135 - 6CAP C93 185 0.869 3.036 -0.310 - 6CAP O10 186 0.885 3.207 -0.131 - 6CAP C94 187 1.004 3.265 -0.162 - 6CAP O11 188 1.102 3.211 -0.204 - 6CAP H80 189 1.037 2.991 -0.083 - 6CAP H81 190 0.900 2.873 -0.083 - 6CAP H82 191 0.911 3.009 0.031 - 6CAP H83 192 0.643 3.126 -0.190 - 6CAP H84 193 0.682 3.057 -0.027 - 6CAP H85 194 0.661 2.954 -0.163 - 6CAP H86 195 0.974 3.013 -0.332 - 6CAP H87 196 0.819 2.942 -0.336 - 6CAP H88 197 0.830 3.116 -0.374 - 4.36440 4.36440 4.36440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190000.0 - 197 - 1TET C1 1 1.550 2.264 1.527 - 1TET O1 2 1.446 2.321 1.569 - 1TET C2 3 1.541 2.237 1.381 - 1TET C3 4 1.650 2.193 1.314 - 1TET C4 5 1.649 2.172 1.180 - 1TET C5 6 1.539 2.201 1.099 - 1TET C6 7 1.529 2.175 0.958 - 1TET C7 8 1.470 2.265 0.865 - 1TET C8 9 1.459 2.227 0.731 - 1TET C9 10 1.509 2.108 0.686 - 1TET O2 11 1.497 2.060 0.558 - 1TET C10 12 1.451 2.148 0.449 - 1TET C11 13 1.573 2.022 0.778 - 1TET C12 14 1.580 2.052 0.913 - 1TET C13 15 1.444 2.404 0.900 - 1TET C14 16 1.537 2.480 0.971 - 1TET C15 17 1.531 2.618 0.991 - 1TET C16 18 1.420 2.690 0.941 - 1TET C17 19 1.329 2.620 0.865 - 1TET C18 20 1.334 2.475 0.849 - 1TET C19 21 1.207 2.689 0.802 - 1TET N1 22 1.242 2.819 0.754 - 1TET C20 23 1.101 2.710 0.908 - 1TET C21 24 1.423 2.238 1.171 - 1TET C22 25 1.422 2.255 1.308 - 1TET H1 26 1.741 2.188 1.373 - 1TET H2 27 1.735 2.134 1.123 - 1TET H3 28 1.404 2.284 0.657 - 1TET H4 29 1.344 2.168 0.459 - 1TET H5 30 1.468 2.093 0.356 - 1TET H6 31 1.506 2.242 0.460 - 1TET H7 32 1.599 1.923 0.744 - 1TET H8 33 1.619 1.975 0.977 - 1TET H9 34 1.623 2.426 1.006 - 1TET H10 35 1.605 2.678 1.043 - 1TET H11 36 1.415 2.798 0.951 - 1TET H12 37 1.263 2.426 0.784 - 1TET H13 38 1.179 2.623 0.719 - 1TET H14 39 1.258 2.892 0.822 - 1TET H15 40 1.121 2.796 0.973 - 1TET H16 41 1.104 2.619 0.968 - 1TET H17 42 1.004 2.733 0.862 - 1TET H18 43 1.337 2.261 1.109 - 1TET H19 44 1.328 2.289 1.350 - 2TET C23 45 1.295 2.849 0.626 - 2TET O3 46 1.294 2.761 0.541 - 2TET C24 47 1.350 2.981 0.586 - 2TET C25 48 1.440 2.991 0.477 - 2TET C26 49 1.494 3.111 0.445 - 2TET C27 50 1.453 3.229 0.514 - 2TET C28 51 1.511 3.362 0.475 - 2TET C29 52 1.528 3.411 0.345 - 2TET C30 53 1.604 3.527 0.314 - 2TET C31 54 1.677 3.591 0.415 - 2TET O4 55 1.760 3.692 0.396 - 2TET C32 56 1.809 3.714 0.260 - 2TET C33 57 1.651 3.554 0.547 - 2TET C34 58 1.566 3.449 0.579 - 2TET C35 59 1.459 3.345 0.235 - 2TET C36 60 1.323 3.321 0.238 - 2TET C37 61 1.263 3.247 0.138 - 2TET C38 62 1.332 3.213 0.018 - 2TET C39 63 1.468 3.253 0.006 - 2TET C40 64 1.530 3.311 0.117 - 2TET C41 65 1.547 3.229 -0.123 - 2TET N2 66 1.469 3.271 -0.231 - 2TET C42 67 1.589 3.078 -0.140 - 2TET C43 68 1.377 3.220 0.633 - 2TET C44 69 1.320 3.096 0.663 - 2TET H20 70 1.480 2.900 0.433 - 2TET H21 71 1.559 3.117 0.359 - 2TET H22 72 1.611 3.557 0.210 - 2TET H23 73 1.730 3.747 0.191 - 2TET H24 74 1.863 3.626 0.224 - 2TET H25 75 1.885 3.792 0.258 - 2TET H26 76 1.702 3.609 0.626 - 2TET H27 77 1.551 3.427 0.684 - 2TET H28 78 1.254 3.343 0.319 - 2TET H29 79 1.160 3.216 0.153 - 2TET H30 80 1.274 3.172 -0.064 - 2TET H31 81 1.638 3.323 0.106 - 2TET H32 82 1.643 3.280 -0.112 - 2TET H33 83 1.376 3.230 -0.231 - 2TET H34 84 1.632 3.072 -0.240 - 2TET H35 85 1.503 3.010 -0.129 - 2TET H36 86 1.652 3.043 -0.058 - 2TET H37 87 1.355 3.307 0.695 - 2TET H38 88 1.242 3.088 0.738 - 3TET C45 89 1.507 3.362 -0.326 - 3TET O5 90 1.621 3.403 -0.326 - 3TET C46 91 1.401 3.409 -0.419 - 3TET C47 92 1.436 3.486 -0.537 - 3TET C48 93 1.339 3.526 -0.623 - 3TET C49 94 1.203 3.498 -0.608 - 3TET C50 95 1.106 3.561 -0.701 - 3TET C51 96 0.997 3.494 -0.751 - 3TET C52 97 0.907 3.554 -0.841 - 3TET C53 98 0.916 3.694 -0.862 - 3TET O6 99 0.824 3.740 -0.950 - 3TET C54 100 0.825 3.883 -0.982 - 3TET C55 101 1.014 3.770 -0.801 - 3TET C56 102 1.113 3.699 -0.725 - 3TET C57 103 0.969 3.350 -0.738 - 3TET C58 104 0.838 3.309 -0.705 - 3TET C59 105 0.815 3.174 -0.691 - 3TET C60 106 0.913 3.078 -0.709 - 3TET C61 107 1.045 3.114 -0.743 - 3TET C62 108 1.068 3.254 -0.764 - 3TET C63 109 1.143 3.002 -0.766 - 3TET N3 110 1.276 3.060 -0.755 - 3TET C64 111 1.122 2.949 -0.904 - 3TET C65 112 1.169 3.436 -0.489 - 3TET C66 113 1.267 3.392 -0.397 - 3TET H39 114 1.540 3.502 -0.563 - 3TET H40 115 1.375 3.583 -0.707 - 3TET H41 116 0.825 3.499 -0.886 - 3TET H42 117 0.915 3.904 -1.040 - 3TET H43 118 0.813 3.940 -0.889 - 3TET H44 119 0.741 3.917 -1.043 - 3TET H45 120 1.027 3.878 -0.807 - 3TET H46 121 1.198 3.753 -0.685 - 3TET H47 122 0.765 3.387 -0.686 - 3TET H48 123 0.716 3.144 -0.656 - 3TET H49 124 0.889 2.974 -0.694 - 3TET H50 125 1.164 3.280 -0.807 - 3TET H51 126 1.126 2.918 -0.697 - 3TET H52 127 1.329 3.083 -0.839 - 3TET H53 128 1.139 3.025 -0.981 - 3TET H54 129 1.022 2.907 -0.911 - 3TET H55 130 1.190 2.865 -0.918 - 3TET H56 131 1.069 3.399 -0.469 - 3TET H57 132 1.231 3.338 -0.310 - 4TET C67 133 1.352 3.054 -0.640 - 4TET O7 134 1.309 3.003 -0.541 - 4TET C68 135 1.495 3.099 -0.641 - 4TET C69 136 1.585 3.048 -0.543 - 4TET C70 137 1.716 3.097 -0.536 - 4TET C71 138 1.762 3.198 -0.624 - 4TET C72 139 1.904 3.242 -0.624 - 4TET C73 140 1.988 3.254 -0.742 - 4TET C74 141 2.118 3.303 -0.729 - 4TET C75 142 2.178 3.331 -0.606 - 4TET O8 143 2.307 3.370 -0.612 - 4TET C76 144 2.367 3.415 -0.489 - 4TET C77 145 2.094 3.320 -0.494 - 4TET C78 146 1.962 3.278 -0.504 - 4TET C79 147 1.944 3.218 -0.872 - 4TET C80 148 1.982 3.295 -0.980 - 4TET C81 149 1.951 3.250 -1.109 - 4TET C82 150 1.876 3.136 -1.131 - 4TET C83 151 1.837 3.057 -1.018 - 4TET C84 152 1.875 3.096 -0.890 - 4TET C85 153 1.753 2.932 -1.035 - 4TET N4 154 1.616 2.955 -0.990 - 4TET C86 155 1.798 2.801 -0.965 - 4TET C87 156 1.672 3.243 -0.723 - 4TET C88 157 1.543 3.195 -0.734 - 4TET H58 158 1.555 2.970 -0.473 - 4TET H59 159 1.770 3.051 -0.453 - 4TET H60 160 2.172 3.321 -0.821 - 4TET H61 161 2.309 3.503 -0.459 - 4TET H62 162 2.470 3.447 -0.505 - 4TET H63 163 2.359 3.338 -0.413 - 4TET H64 164 2.137 3.341 -0.397 - 4TET H65 165 1.903 3.279 -0.412 - 4TET H66 166 2.035 3.389 -0.965 - 4TET H67 167 1.987 3.298 -1.199 - 4TET H68 168 1.857 3.111 -1.234 - 4TET H69 169 1.862 3.028 -0.806 - 4TET H70 170 1.742 2.917 -1.143 - 4TET H71 171 1.602 2.953 -0.888 - 4TET H72 172 1.801 2.820 -0.858 - 4TET H73 173 1.892 2.760 -1.001 - 4TET H74 174 1.722 2.727 -0.991 - 4TET H75 175 1.708 3.306 -0.805 - 4TET H76 176 1.479 3.236 -0.813 - 5CAP C89 177 1.647 2.235 1.742 - 5CAP O9 178 1.661 2.232 1.600 - 5CAP H77 179 1.562 2.174 1.774 - 5CAP H78 180 1.616 2.336 1.770 - 5CAP H79 181 1.739 2.203 1.793 - 6CAP C90 182 1.444 2.868 -1.430 - 6CAP C91 183 1.413 2.951 -1.301 - 6CAP C92 184 1.278 2.907 -1.253 - 6CAP C93 185 1.409 3.100 -1.341 - 6CAP O10 186 1.518 2.930 -1.209 - 6CAP C94 187 1.508 2.966 -1.077 - 6CAP O11 188 1.420 3.023 -1.022 - 6CAP H80 189 1.441 2.759 -1.419 - 6CAP H81 190 1.544 2.890 -1.466 - 6CAP H82 191 1.374 2.895 -1.510 - 6CAP H83 192 1.214 2.873 -1.334 - 6CAP H84 193 1.230 2.988 -1.197 - 6CAP H85 194 1.289 2.820 -1.186 - 6CAP H86 195 1.319 3.120 -1.399 - 6CAP H87 196 1.390 3.165 -1.255 - 6CAP H88 197 1.498 3.131 -1.396 - 4.37169 4.37169 4.37169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192000.0 - 197 - 1TET C1 1 1.674 2.872 0.439 - 1TET O1 2 1.767 2.920 0.510 - 1TET C2 3 1.651 2.721 0.447 - 1TET C3 4 1.733 2.647 0.525 - 1TET C4 5 1.730 2.501 0.514 - 1TET C5 6 1.635 2.438 0.427 - 1TET C6 7 1.638 2.292 0.402 - 1TET C7 8 1.520 2.209 0.405 - 1TET C8 9 1.531 2.069 0.390 - 1TET C9 10 1.656 2.010 0.395 - 1TET O2 11 1.678 1.877 0.372 - 1TET C10 12 1.572 1.786 0.377 - 1TET C11 13 1.772 2.089 0.406 - 1TET C12 14 1.759 2.228 0.401 - 1TET C13 15 1.390 2.261 0.428 - 1TET C14 16 1.288 2.237 0.325 - 1TET C15 17 1.154 2.288 0.362 - 1TET C16 18 1.135 2.361 0.479 - 1TET C17 19 1.234 2.377 0.581 - 1TET C18 20 1.364 2.335 0.546 - 1TET C19 21 1.200 2.449 0.714 - 1TET N1 22 1.250 2.582 0.698 - 1TET C20 23 1.252 2.379 0.836 - 1TET C21 24 1.542 2.524 0.361 - 1TET C22 25 1.558 2.662 0.368 - 1TET H1 26 1.815 2.691 0.582 - 1TET H2 27 1.812 2.448 0.559 - 1TET H3 28 1.446 2.007 0.365 - 1TET H4 29 1.608 1.684 0.362 - 1TET H5 30 1.495 1.789 0.300 - 1TET H6 31 1.521 1.799 0.473 - 1TET H7 32 1.867 2.037 0.405 - 1TET H8 33 1.853 2.283 0.402 - 1TET H9 34 1.306 2.179 0.235 - 1TET H10 35 1.082 2.267 0.284 - 1TET H11 36 1.042 2.417 0.496 - 1TET H12 37 1.432 2.350 0.628 - 1TET H13 38 1.092 2.443 0.726 - 1TET H14 39 1.343 2.589 0.658 - 1TET H15 40 1.209 2.428 0.924 - 1TET H16 41 1.362 2.383 0.835 - 1TET H17 42 1.223 2.274 0.835 - 1TET H18 43 1.466 2.488 0.292 - 1TET H19 44 1.498 2.729 0.306 - 2TET C23 45 1.177 2.693 0.733 - 2TET O3 46 1.063 2.677 0.778 - 2TET C24 47 1.227 2.831 0.714 - 2TET C25 48 1.146 2.945 0.724 - 2TET C26 49 1.200 3.071 0.692 - 2TET C27 50 1.334 3.091 0.662 - 2TET C28 51 1.400 3.223 0.628 - 2TET C29 52 1.335 3.328 0.553 - 2TET C30 53 1.396 3.456 0.535 - 2TET C31 54 1.531 3.480 0.573 - 2TET O4 55 1.591 3.602 0.543 - 2TET C32 56 1.631 3.617 0.411 - 2TET C33 57 1.597 3.374 0.642 - 2TET C34 58 1.533 3.251 0.669 - 2TET C35 59 1.211 3.302 0.471 - 2TET C36 60 1.099 3.386 0.500 - 2TET C37 61 0.972 3.360 0.453 - 2TET C38 62 0.950 3.263 0.356 - 2TET C39 63 1.064 3.179 0.315 - 2TET C40 64 1.188 3.197 0.378 - 2TET C41 65 1.042 3.064 0.221 - 2TET N2 66 0.989 3.104 0.093 - 2TET C42 67 0.966 2.954 0.292 - 2TET C43 68 1.415 2.979 0.653 - 2TET C44 69 1.358 2.848 0.672 - 2TET H20 70 1.041 2.937 0.750 - 2TET H21 71 1.135 3.158 0.691 - 2TET H22 72 1.342 3.530 0.477 - 2TET H23 73 1.722 3.677 0.406 - 2TET H24 74 1.557 3.663 0.345 - 2TET H25 75 1.656 3.519 0.369 - 2TET H26 76 1.702 3.386 0.670 - 2TET H27 77 1.585 3.168 0.715 - 2TET H28 78 1.104 3.473 0.564 - 2TET H29 79 0.893 3.430 0.479 - 2TET H30 80 0.857 3.252 0.301 - 2TET H31 81 1.270 3.130 0.359 - 2TET H32 82 1.146 3.030 0.208 - 2TET H33 83 0.922 3.180 0.092 - 2TET H34 84 0.872 2.996 0.331 - 2TET H35 85 1.024 2.922 0.379 - 2TET H36 86 0.936 2.870 0.229 - 2TET H37 87 1.522 2.989 0.637 - 2TET H38 88 1.430 2.768 0.653 - 3TET C45 89 1.024 3.042 -0.026 - 3TET O5 90 1.090 2.937 -0.021 - 3TET C46 91 0.983 3.100 -0.154 - 3TET C47 92 0.936 3.235 -0.163 - 3TET C48 93 0.902 3.283 -0.287 - 3TET C49 94 0.895 3.202 -0.402 - 3TET C50 95 0.826 3.251 -0.521 - 3TET C51 96 0.880 3.238 -0.653 - 3TET C52 97 0.793 3.279 -0.759 - 3TET C53 98 0.668 3.330 -0.738 - 3TET O6 99 0.597 3.360 -0.849 - 3TET C54 100 0.455 3.366 -0.862 - 3TET C55 101 0.621 3.339 -0.609 - 3TET C56 102 0.700 3.301 -0.504 - 3TET C57 103 1.009 3.180 -0.689 - 3TET C58 104 1.032 3.080 -0.790 - 3TET C59 105 1.154 3.033 -0.808 - 3TET C60 106 1.266 3.080 -0.736 - 3TET C61 107 1.249 3.187 -0.648 - 3TET C62 108 1.116 3.232 -0.623 - 3TET C63 109 1.360 3.241 -0.555 - 3TET N3 110 1.484 3.266 -0.623 - 3TET C64 111 1.375 3.141 -0.442 - 3TET C65 112 0.949 3.071 -0.381 - 3TET C66 113 0.994 3.019 -0.262 - 3TET H39 114 0.938 3.302 -0.078 - 3TET H40 115 0.872 3.386 -0.305 - 3TET H41 116 0.822 3.279 -0.863 - 3TET H42 117 0.406 3.454 -0.817 - 3TET H43 118 0.407 3.276 -0.823 - 3TET H44 119 0.438 3.374 -0.970 - 3TET H45 120 0.530 3.388 -0.578 - 3TET H46 121 0.667 3.315 -0.402 - 3TET H47 122 0.954 3.037 -0.853 - 3TET H48 123 1.157 2.942 -0.867 - 3TET H49 124 1.360 3.027 -0.749 - 3TET H50 125 1.103 3.302 -0.540 - 3TET H51 126 1.330 3.336 -0.510 - 3TET H52 127 1.560 3.206 -0.590 - 3TET H53 128 1.409 3.041 -0.470 - 3TET H54 129 1.279 3.132 -0.389 - 3TET H55 130 1.448 3.186 -0.375 - 3TET H56 131 0.947 3.006 -0.468 - 3TET H57 132 1.034 2.918 -0.264 - 4TET C67 133 1.522 3.387 -0.681 - 4TET O7 134 1.434 3.470 -0.684 - 4TET C68 135 1.651 3.409 -0.744 - 4TET C69 136 1.709 3.542 -0.746 - 4TET C70 137 1.832 3.563 -0.809 - 4TET C71 138 1.894 3.457 -0.877 - 4TET C72 139 2.020 3.488 -0.946 - 4TET C73 140 2.141 3.424 -0.917 - 4TET C74 141 2.251 3.448 -1.004 - 4TET C75 142 2.246 3.555 -1.102 - 4TET O8 143 2.369 3.590 -1.164 - 4TET C76 144 2.358 3.682 -1.274 - 4TET C77 145 2.120 3.612 -1.126 - 4TET C78 146 2.008 3.579 -1.054 - 4TET C79 147 2.156 3.317 -0.823 - 4TET C80 148 2.203 3.196 -0.862 - 4TET C81 149 2.228 3.098 -0.762 - 4TET C82 150 2.188 3.115 -0.630 - 4TET C83 151 2.125 3.237 -0.593 - 4TET C84 152 2.114 3.339 -0.690 - 4TET C85 153 2.080 3.260 -0.454 - 4TET N4 154 1.934 3.266 -0.453 - 4TET C86 155 2.140 3.385 -0.404 - 4TET C87 156 1.829 3.330 -0.890 - 4TET C88 157 1.713 3.310 -0.826 - 4TET H58 158 1.655 3.624 -0.701 - 4TET H59 159 1.874 3.663 -0.815 - 4TET H60 160 2.339 3.391 -0.979 - 4TET H61 161 2.460 3.707 -1.304 - 4TET H62 162 2.309 3.771 -1.231 - 4TET H63 163 2.291 3.642 -1.351 - 4TET H64 164 2.100 3.683 -1.205 - 4TET H65 165 1.913 3.627 -1.077 - 4TET H66 166 2.227 3.184 -0.967 - 4TET H67 167 2.267 3.002 -0.792 - 4TET H68 168 2.199 3.033 -0.561 - 4TET H69 169 2.071 3.438 -0.674 - 4TET H70 170 2.104 3.179 -0.384 - 4TET H71 171 1.897 3.350 -0.497 - 4TET H72 172 2.157 3.379 -0.296 - 4TET H73 173 2.075 3.468 -0.434 - 4TET H74 174 2.235 3.409 -0.454 - 4TET H75 175 1.873 3.250 -0.950 - 4TET H76 176 1.660 3.217 -0.843 - 5CAP C89 177 1.606 3.087 0.351 - 5CAP O9 178 1.592 2.943 0.349 - 5CAP H77 179 1.607 3.119 0.455 - 5CAP H78 180 1.526 3.129 0.288 - 5CAP H79 181 1.703 3.115 0.309 - 6CAP C90 182 1.917 2.813 -0.554 - 6CAP C91 183 1.817 2.925 -0.542 - 6CAP C92 184 1.712 2.890 -0.441 - 6CAP C93 185 1.753 2.939 -0.682 - 6CAP O10 186 1.894 3.037 -0.494 - 6CAP C94 187 1.845 3.161 -0.482 - 6CAP O11 188 1.728 3.197 -0.496 - 6CAP H80 189 1.871 2.725 -0.602 - 6CAP H81 190 1.960 2.792 -0.456 - 6CAP H82 191 1.993 2.843 -0.626 - 6CAP H83 192 1.671 2.791 -0.464 - 6CAP H84 193 1.632 2.965 -0.444 - 6CAP H85 194 1.744 2.889 -0.335 - 6CAP H86 195 1.677 3.018 -0.686 - 6CAP H87 196 1.827 2.962 -0.759 - 6CAP H88 197 1.717 2.842 -0.718 - 4.38946 4.38946 4.38946 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206000.0 - 197 - 1TET C1 1 1.661 2.992 -0.013 - 1TET O1 2 1.661 2.894 -0.091 - 1TET C2 3 1.533 3.012 0.067 - 1TET C3 4 1.426 2.916 0.061 - 1TET C4 5 1.305 2.947 0.125 - 1TET C5 6 1.278 3.068 0.193 - 1TET C6 7 1.152 3.098 0.255 - 1TET C7 8 1.127 3.110 0.397 - 1TET C8 9 0.994 3.133 0.438 - 1TET C9 10 0.888 3.129 0.354 - 1TET O2 11 0.762 3.155 0.410 - 1TET C10 12 0.647 3.152 0.320 - 1TET C11 13 0.912 3.105 0.224 - 1TET C12 14 1.037 3.096 0.178 - 1TET C13 15 1.240 3.129 0.492 - 1TET C14 16 1.247 3.240 0.581 - 1TET C15 17 1.348 3.248 0.674 - 1TET C16 18 1.428 3.140 0.696 - 1TET C17 19 1.428 3.029 0.609 - 1TET C18 20 1.335 3.029 0.504 - 1TET C19 21 1.516 2.902 0.630 - 1TET N1 22 1.618 2.914 0.530 - 1TET C20 23 1.436 2.768 0.617 - 1TET C21 24 1.382 3.155 0.209 - 1TET C22 25 1.508 3.132 0.141 - 1TET H1 26 1.445 2.831 -0.003 - 1TET H2 27 1.223 2.877 0.110 - 1TET H3 28 0.979 3.152 0.545 - 1TET H4 29 0.629 3.050 0.284 - 1TET H5 30 0.669 3.221 0.237 - 1TET H6 31 0.555 3.184 0.368 - 1TET H7 32 0.833 3.101 0.150 - 1TET H8 33 1.054 3.089 0.071 - 1TET H9 34 1.181 3.324 0.564 - 1TET H10 35 1.353 3.335 0.737 - 1TET H11 36 1.502 3.143 0.774 - 1TET H12 37 1.329 2.937 0.447 - 1TET H13 38 1.558 2.906 0.731 - 1TET H14 39 1.606 2.978 0.451 - 1TET H15 40 1.505 2.693 0.655 - 1TET H16 41 1.406 2.744 0.514 - 1TET H17 42 1.346 2.765 0.680 - 1TET H18 43 1.371 3.251 0.257 - 1TET H19 44 1.588 3.206 0.153 - 2TET C23 45 1.732 2.836 0.536 - 2TET O3 46 1.755 2.765 0.629 - 2TET C24 47 1.838 2.828 0.439 - 2TET C25 48 1.928 2.722 0.432 - 2TET C26 49 2.015 2.715 0.316 - 2TET C27 50 2.019 2.815 0.217 - 2TET C28 51 2.104 2.804 0.095 - 2TET C29 52 2.100 2.701 0.002 - 2TET C30 53 2.180 2.700 -0.117 - 2TET C31 54 2.264 2.814 -0.137 - 2TET O4 55 2.322 2.845 -0.257 - 2TET C32 56 2.295 2.763 -0.370 - 2TET C33 57 2.271 2.916 -0.040 - 2TET C34 58 2.196 2.907 0.076 - 2TET C35 59 2.008 2.594 0.018 - 2TET C36 60 2.058 2.463 0.008 - 2TET C37 61 1.975 2.355 0.015 - 2TET C38 62 1.837 2.372 0.031 - 2TET C39 63 1.779 2.503 0.051 - 2TET C40 64 1.866 2.610 0.033 - 2TET C41 65 1.631 2.523 0.071 - 2TET N2 66 1.568 2.569 -0.048 - 2TET C42 67 1.598 2.624 0.185 - 2TET C43 68 1.935 2.927 0.234 - 2TET C44 69 1.842 2.929 0.338 - 2TET H20 70 1.930 2.642 0.505 - 2TET H21 71 2.082 2.630 0.305 - 2TET H22 72 2.170 2.616 -0.184 - 2TET H23 73 2.361 2.675 -0.368 - 2TET H24 74 2.319 2.818 -0.461 - 2TET H25 75 2.189 2.739 -0.378 - 2TET H26 76 2.326 3.006 -0.067 - 2TET H27 77 2.198 2.989 0.147 - 2TET H28 78 2.166 2.454 -0.003 - 2TET H29 79 2.008 2.252 0.007 - 2TET H30 80 1.774 2.285 0.019 - 2TET H31 81 1.819 2.707 0.048 - 2TET H32 82 1.592 2.424 0.097 - 2TET H33 83 1.584 2.668 -0.069 - 2TET H34 84 1.493 2.612 0.211 - 2TET H35 85 1.627 2.724 0.154 - 2TET H36 86 1.650 2.602 0.278 - 2TET H37 87 1.935 3.007 0.161 - 2TET H38 88 1.765 3.007 0.346 - 3TET C45 89 1.481 2.501 -0.128 - 3TET O5 90 1.457 2.379 -0.100 - 3TET C46 91 1.404 2.558 -0.243 - 3TET C47 92 1.420 2.690 -0.284 - 3TET C48 93 1.345 2.739 -0.395 - 3TET C49 94 1.260 2.662 -0.472 - 3TET C50 95 1.187 2.720 -0.586 - 3TET C51 96 1.259 2.784 -0.689 - 3TET C52 97 1.185 2.836 -0.795 - 3TET C53 98 1.048 2.836 -0.799 - 3TET O6 99 0.990 2.895 -0.907 - 3TET C54 100 0.846 2.908 -0.921 - 3TET C55 101 0.981 2.769 -0.694 - 3TET C56 102 1.050 2.718 -0.589 - 3TET C57 103 1.403 2.798 -0.688 - 3TET C58 104 1.484 2.680 -0.669 - 3TET C59 105 1.623 2.699 -0.664 - 3TET C60 106 1.681 2.825 -0.681 - 3TET C61 107 1.597 2.940 -0.693 - 3TET C62 108 1.460 2.922 -0.695 - 3TET C63 109 1.667 3.071 -0.708 - 3TET N3 110 1.630 3.162 -0.596 - 3TET C64 111 1.627 3.142 -0.830 - 3TET C65 112 1.241 2.531 -0.425 - 3TET C66 113 1.316 2.477 -0.314 - 3TET H39 114 1.485 2.757 -0.228 - 3TET H40 115 1.356 2.843 -0.425 - 3TET H41 116 1.235 2.891 -0.874 - 3TET H42 117 0.806 2.813 -0.959 - 3TET H43 118 0.825 2.980 -0.999 - 3TET H44 119 0.792 2.938 -0.831 - 3TET H45 120 0.875 2.747 -0.698 - 3TET H46 121 1.010 2.667 -0.502 - 3TET H47 122 1.438 2.583 -0.652 - 3TET H48 123 1.675 2.604 -0.650 - 3TET H49 124 1.789 2.837 -0.677 - 3TET H50 125 1.396 3.009 -0.698 - 3TET H51 126 1.774 3.052 -0.717 - 3TET H52 127 1.533 3.175 -0.564 - 3TET H53 128 1.685 3.233 -0.846 - 3TET H54 129 1.519 3.165 -0.824 - 3TET H55 130 1.640 3.076 -0.917 - 3TET H56 131 1.174 2.458 -0.472 - 3TET H57 132 1.308 2.373 -0.286 - 4TET C67 133 1.718 3.237 -0.518 - 4TET O7 134 1.834 3.251 -0.561 - 4TET C68 135 1.681 3.288 -0.385 - 4TET C69 136 1.757 3.391 -0.328 - 4TET C70 137 1.723 3.449 -0.203 - 4TET C71 138 1.613 3.400 -0.134 - 4TET C72 139 1.575 3.460 0.004 - 4TET C73 140 1.440 3.495 0.041 - 4TET C74 141 1.416 3.536 0.173 - 4TET C75 142 1.518 3.534 0.271 - 4TET O8 143 1.498 3.554 0.409 - 4TET C76 144 1.368 3.542 0.461 - 4TET C77 145 1.648 3.510 0.228 - 4TET C78 146 1.674 3.474 0.095 - 4TET C79 147 1.325 3.476 -0.052 - 4TET C80 148 1.203 3.415 -0.015 - 4TET C81 149 1.101 3.400 -0.104 - 4TET C82 150 1.103 3.440 -0.235 - 4TET C83 151 1.228 3.505 -0.280 - 4TET C84 152 1.331 3.514 -0.187 - 4TET C85 153 1.241 3.552 -0.417 - 4TET N4 154 1.330 3.448 -0.478 - 4TET C86 155 1.296 3.688 -0.427 - 4TET C87 156 1.533 3.293 -0.189 - 4TET C88 157 1.566 3.235 -0.314 - 4TET H58 158 1.840 3.436 -0.381 - 4TET H59 159 1.782 3.532 -0.166 - 4TET H60 160 1.314 3.569 0.191 - 4TET H61 161 1.311 3.474 0.395 - 4TET H62 162 1.314 3.636 0.463 - 4TET H63 163 1.372 3.498 0.561 - 4TET H64 164 1.729 3.501 0.301 - 4TET H65 165 1.776 3.449 0.066 - 4TET H66 166 1.193 3.376 0.086 - 4TET H67 167 1.010 3.352 -0.071 - 4TET H68 168 1.015 3.421 -0.297 - 4TET H69 169 1.424 3.560 -0.218 - 4TET H70 170 1.141 3.560 -0.460 - 4TET H71 171 1.423 3.427 -0.439 - 4TET H72 172 1.281 3.712 -0.532 - 4TET H73 173 1.400 3.682 -0.392 - 4TET H74 174 1.242 3.766 -0.373 - 4TET H75 175 1.455 3.242 -0.133 - 4TET H76 176 1.515 3.146 -0.351 - 5CAP C89 177 1.873 3.066 -0.098 - 5CAP O9 178 1.754 3.093 -0.018 - 5CAP H77 179 1.901 2.960 -0.089 - 5CAP H78 180 1.954 3.130 -0.061 - 5CAP H79 181 1.850 3.096 -0.200 - 6CAP C90 182 1.162 3.200 -0.797 - 6CAP C91 183 1.082 3.249 -0.676 - 6CAP C92 184 1.046 3.135 -0.583 - 6CAP C93 185 0.953 3.322 -0.724 - 6CAP O10 186 1.151 3.354 -0.605 - 6CAP C94 187 1.273 3.342 -0.544 - 6CAP O11 188 1.343 3.241 -0.555 - 6CAP H80 189 1.175 3.282 -0.869 - 6CAP H81 190 1.107 3.119 -0.846 - 6CAP H82 191 1.259 3.159 -0.770 - 6CAP H83 192 0.999 3.174 -0.492 - 6CAP H84 193 1.132 3.068 -0.576 - 6CAP H85 194 0.969 3.076 -0.634 - 6CAP H86 195 0.907 3.366 -0.635 - 6CAP H87 196 0.977 3.410 -0.783 - 6CAP H88 197 0.886 3.259 -0.784 - 4.35424 4.35424 4.35424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208000.0 - 197 - 1TET C1 1 1.576 2.321 0.577 - 1TET O1 2 1.677 2.340 0.513 - 1TET C2 3 1.565 2.389 0.707 - 1TET C3 4 1.626 2.514 0.740 - 1TET C4 5 1.594 2.581 0.861 - 1TET C5 6 1.509 2.522 0.957 - 1TET C6 7 1.493 2.584 1.089 - 1TET C7 8 1.369 2.585 1.155 - 1TET C8 9 1.360 2.638 1.281 - 1TET C9 10 1.468 2.702 1.351 - 1TET O2 11 1.466 2.752 1.481 - 1TET C10 12 1.341 2.778 1.543 - 1TET C11 13 1.593 2.697 1.286 - 1TET C12 14 1.604 2.643 1.154 - 1TET C13 15 1.240 2.545 1.091 - 1TET C14 16 1.153 2.453 1.156 - 1TET C15 17 1.032 2.423 1.097 - 1TET C16 18 0.999 2.476 0.979 - 1TET C17 19 1.075 2.576 0.913 - 1TET C18 20 1.194 2.608 0.969 - 1TET C19 21 1.033 2.629 0.781 - 1TET N1 22 1.140 2.644 0.684 - 1TET C20 23 0.976 2.765 0.820 - 1TET C21 24 1.461 2.390 0.926 - 1TET C22 25 1.485 2.329 0.803 - 1TET H1 26 1.693 2.561 0.668 - 1TET H2 27 1.625 2.685 0.873 - 1TET H3 28 1.265 2.656 1.330 - 1TET H4 29 1.287 2.686 1.567 - 1TET H5 30 1.275 2.839 1.480 - 1TET H6 31 1.355 2.835 1.635 - 1TET H7 32 1.679 2.747 1.329 - 1TET H8 33 1.693 2.639 1.093 - 1TET H9 34 1.190 2.421 1.252 - 1TET H10 35 0.960 2.361 1.150 - 1TET H11 36 0.906 2.444 0.935 - 1TET H12 37 1.264 2.673 0.918 - 1TET H13 38 0.954 2.569 0.735 - 1TET H14 39 1.231 2.680 0.712 - 1TET H15 40 1.048 2.835 0.864 - 1TET H16 41 0.897 2.749 0.894 - 1TET H17 42 0.930 2.810 0.733 - 1TET H18 43 1.411 2.336 1.005 - 1TET H19 44 1.444 2.229 0.792 - 2TET C23 45 1.123 2.645 0.545 - 2TET O3 46 1.006 2.627 0.502 - 2TET C24 47 1.233 2.667 0.458 - 2TET C25 48 1.213 2.729 0.333 - 2TET C26 49 1.320 2.740 0.240 - 2TET C27 50 1.449 2.688 0.273 - 2TET C28 51 1.569 2.680 0.178 - 2TET C29 52 1.618 2.787 0.095 - 2TET C30 53 1.737 2.763 0.020 - 2TET C31 54 1.789 2.631 0.012 - 2TET O4 55 1.887 2.621 -0.080 - 2TET C32 56 1.904 2.493 -0.144 - 2TET C33 57 1.732 2.524 0.086 - 2TET C34 58 1.628 2.555 0.167 - 2TET C35 59 1.582 2.929 0.110 - 2TET C36 60 1.537 2.985 0.227 - 2TET C37 61 1.513 3.119 0.226 - 2TET C38 62 1.538 3.200 0.113 - 2TET C39 63 1.591 3.146 -0.005 - 2TET C40 64 1.604 3.009 -0.003 - 2TET C41 65 1.627 3.228 -0.135 - 2TET N2 66 1.558 3.170 -0.248 - 2TET C42 67 1.772 3.225 -0.177 - 2TET C43 68 1.462 2.625 0.395 - 2TET C44 69 1.359 2.623 0.491 - 2TET H20 70 1.117 2.770 0.303 - 2TET H21 71 1.304 2.777 0.139 - 2TET H22 72 1.784 2.838 -0.042 - 2TET H23 73 1.941 2.422 -0.070 - 2TET H24 74 1.985 2.496 -0.218 - 2TET H25 75 1.812 2.462 -0.196 - 2TET H26 76 1.769 2.422 0.078 - 2TET H27 77 1.584 2.472 0.222 - 2TET H28 78 1.539 2.933 0.321 - 2TET H29 79 1.487 3.159 0.323 - 2TET H30 80 1.502 3.302 0.106 - 2TET H31 81 1.637 2.968 -0.099 - 2TET H32 82 1.604 3.333 -0.117 - 2TET H33 83 1.595 3.085 -0.292 - 2TET H34 84 1.800 3.128 -0.218 - 2TET H35 85 1.836 3.247 -0.089 - 2TET H36 86 1.784 3.296 -0.258 - 2TET H37 87 1.558 2.581 0.421 - 2TET H38 88 1.376 2.570 0.585 - 3TET C45 89 1.432 3.202 -0.285 - 3TET O5 90 1.380 3.304 -0.232 - 3TET C46 91 1.374 3.133 -0.400 - 3TET C47 92 1.290 3.198 -0.492 - 3TET C48 93 1.235 3.141 -0.603 - 3TET C49 94 1.253 3.003 -0.632 - 3TET C50 95 1.197 2.941 -0.754 - 3TET C51 96 1.274 2.867 -0.846 - 3TET C52 97 1.208 2.817 -0.961 - 3TET C53 98 1.068 2.817 -0.972 - 3TET O6 99 0.995 2.754 -1.069 - 3TET C54 100 1.017 2.611 -1.083 - 3TET C55 101 0.999 2.894 -0.877 - 3TET C56 102 1.064 2.954 -0.770 - 3TET C57 103 1.420 2.843 -0.833 - 3TET C58 104 1.471 2.712 -0.824 - 3TET C59 105 1.606 2.687 -0.812 - 3TET C60 106 1.697 2.786 -0.792 - 3TET C61 107 1.655 2.919 -0.798 - 3TET C62 108 1.518 2.943 -0.821 - 3TET C63 109 1.753 3.028 -0.785 - 3TET N3 110 1.692 3.137 -0.710 - 3TET C64 111 1.802 3.081 -0.916 - 3TET C65 112 1.336 2.935 -0.542 - 3TET C66 113 1.393 2.999 -0.427 - 3TET H39 114 1.264 3.303 -0.481 - 3TET H40 115 1.164 3.204 -0.656 - 3TET H41 116 1.265 2.756 -1.030 - 3TET H42 117 1.016 2.563 -0.984 - 3TET H43 118 1.115 2.591 -1.127 - 3TET H44 119 0.937 2.570 -1.143 - 3TET H45 120 0.891 2.904 -0.876 - 3TET H46 121 1.008 3.014 -0.697 - 3TET H47 122 1.396 2.634 -0.832 - 3TET H48 123 1.645 2.586 -0.815 - 3TET H49 124 1.803 2.765 -0.786 - 3TET H50 125 1.487 3.046 -0.833 - 3TET H51 126 1.838 2.989 -0.728 - 3TET H52 127 1.637 3.201 -0.767 - 3TET H53 128 1.874 3.161 -0.892 - 3TET H54 129 1.724 3.122 -0.979 - 3TET H55 130 1.842 3.000 -0.976 - 3TET H56 131 1.360 2.831 -0.565 - 3TET H57 132 1.448 2.931 -0.363 - 4TET C67 133 1.745 3.191 -0.592 - 4TET O7 134 1.836 3.143 -0.526 - 4TET C68 135 1.699 3.324 -0.549 - 4TET C69 136 1.786 3.415 -0.487 - 4TET C70 137 1.735 3.537 -0.427 - 4TET C71 138 1.605 3.583 -0.436 - 4TET C72 139 1.568 3.708 -0.368 - 4TET C73 140 1.467 3.802 -0.416 - 4TET C74 141 1.430 3.901 -0.329 - 4TET C75 142 1.477 3.920 -0.204 - 4TET O8 143 1.428 4.022 -0.127 - 4TET C76 144 1.497 4.081 -0.013 - 4TET C77 145 1.571 3.831 -0.154 - 4TET C78 146 1.615 3.724 -0.234 - 4TET C79 147 1.405 3.793 -0.548 - 4TET C80 148 1.267 3.795 -0.564 - 4TET C81 149 1.211 3.769 -0.689 - 4TET C82 150 1.291 3.738 -0.800 - 4TET C83 151 1.430 3.742 -0.782 - 4TET C84 152 1.493 3.765 -0.656 - 4TET C85 153 1.501 3.699 -0.912 - 4TET N4 154 1.531 3.553 -0.886 - 4TET C86 155 1.629 3.777 -0.922 - 4TET C87 156 1.517 3.496 -0.510 - 4TET C88 157 1.560 3.363 -0.561 - 4TET H58 158 1.890 3.390 -0.481 - 4TET H59 159 1.807 3.608 -0.386 - 4TET H60 160 1.357 3.978 -0.349 - 4TET H61 161 1.487 4.191 -0.013 - 4TET H62 162 1.603 4.056 -0.020 - 4TET H63 163 1.463 4.044 0.085 - 4TET H64 164 1.609 3.839 -0.053 - 4TET H65 165 1.681 3.654 -0.184 - 4TET H66 166 1.203 3.819 -0.480 - 4TET H67 167 1.102 3.767 -0.694 - 4TET H68 168 1.239 3.699 -0.888 - 4TET H69 169 1.600 3.758 -0.645 - 4TET H70 170 1.445 3.715 -1.005 - 4TET H71 171 1.498 3.515 -0.798 - 4TET H72 172 1.610 3.883 -0.909 - 4TET H73 173 1.675 3.760 -1.021 - 4TET H74 174 1.693 3.749 -0.839 - 4TET H75 175 1.411 3.517 -0.518 - 4TET H76 176 1.482 3.305 -0.608 - 5CAP C89 177 1.496 2.150 0.425 - 5CAP O9 178 1.471 2.243 0.532 - 5CAP H77 179 1.408 2.084 0.418 - 5CAP H78 180 1.586 2.094 0.448 - 5CAP H79 181 1.508 2.201 0.328 - 6CAP C90 182 1.622 3.307 -1.233 - 6CAP C91 183 1.682 3.440 -1.193 - 6CAP C92 184 1.673 3.530 -1.321 - 6CAP C93 185 1.833 3.429 -1.162 - 6CAP O10 186 1.619 3.514 -1.091 - 6CAP C94 187 1.602 3.474 -0.966 - 6CAP O11 188 1.631 3.365 -0.915 - 6CAP H80 189 1.684 3.268 -1.315 - 6CAP H81 190 1.516 3.308 -1.255 - 6CAP H82 191 1.639 3.236 -1.152 - 6CAP H83 192 1.695 3.635 -1.295 - 6CAP H84 193 1.572 3.536 -1.361 - 6CAP H85 194 1.741 3.495 -1.400 - 6CAP H86 195 1.868 3.531 -1.145 - 6CAP H87 196 1.847 3.365 -1.074 - 6CAP H88 197 1.891 3.395 -1.249 - 4.36226 4.36226 4.36226 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210000.0 - 197 - 1TET C1 1 1.976 2.640 1.194 - 1TET O1 2 2.039 2.672 1.294 - 1TET C2 3 1.840 2.697 1.175 - 1TET C3 4 1.780 2.760 1.283 - 1TET C4 5 1.650 2.804 1.279 - 1TET C5 6 1.575 2.789 1.164 - 1TET C6 7 1.438 2.845 1.170 - 1TET C7 8 1.316 2.776 1.138 - 1TET C8 9 1.195 2.845 1.141 - 1TET C9 10 1.179 2.973 1.184 - 1TET O2 11 1.051 3.017 1.196 - 1TET C10 12 1.039 3.156 1.204 - 1TET C11 13 1.300 3.047 1.214 - 1TET C12 14 1.421 2.980 1.210 - 1TET C13 15 1.325 2.636 1.087 - 1TET C14 16 1.390 2.530 1.158 - 1TET C15 17 1.394 2.403 1.097 - 1TET C16 18 1.326 2.376 0.980 - 1TET C17 19 1.251 2.478 0.913 - 1TET C18 20 1.266 2.611 0.956 - 1TET C19 21 1.180 2.447 0.781 - 1TET N1 22 1.226 2.536 0.673 - 1TET C20 23 1.025 2.477 0.786 - 1TET C21 24 1.633 2.727 1.052 - 1TET C22 25 1.764 2.677 1.062 - 1TET H1 26 1.832 2.762 1.378 - 1TET H2 27 1.606 2.856 1.364 - 1TET H3 28 1.104 2.795 1.110 - 1TET H4 29 0.934 3.185 1.196 - 1TET H5 30 1.088 3.202 1.118 - 1TET H6 31 1.076 3.202 1.296 - 1TET H7 32 1.290 3.152 1.242 - 1TET H8 33 1.518 3.025 1.231 - 1TET H9 34 1.438 2.547 1.254 - 1TET H10 35 1.453 2.325 1.145 - 1TET H11 36 1.346 2.279 0.935 - 1TET H12 37 1.213 2.688 0.900 - 1TET H13 38 1.195 2.340 0.763 - 1TET H14 39 1.182 2.628 0.681 - 1TET H15 40 1.000 2.577 0.822 - 1TET H16 41 0.972 2.407 0.853 - 1TET H17 42 0.985 2.474 0.684 - 1TET H18 43 1.581 2.699 0.960 - 1TET H19 44 1.799 2.625 0.974 - 2TET C23 45 1.286 2.497 0.556 - 2TET O3 46 1.319 2.383 0.554 - 2TET C24 47 1.303 2.586 0.441 - 2TET C25 48 1.362 2.542 0.323 - 2TET C26 49 1.378 2.617 0.209 - 2TET C27 50 1.333 2.745 0.208 - 2TET C28 51 1.363 2.838 0.101 - 2TET C29 52 1.343 2.800 -0.035 - 2TET C30 53 1.385 2.888 -0.134 - 2TET C31 54 1.436 3.015 -0.115 - 2TET O4 55 1.470 3.084 -0.230 - 2TET C32 56 1.501 3.223 -0.211 - 2TET C33 57 1.439 3.057 0.019 - 2TET C34 58 1.405 2.970 0.127 - 2TET C35 59 1.298 2.671 -0.088 - 2TET C36 60 1.182 2.617 -0.030 - 2TET C37 61 1.124 2.501 -0.084 - 2TET C38 62 1.187 2.442 -0.185 - 2TET C39 63 1.309 2.481 -0.244 - 2TET C40 64 1.357 2.603 -0.194 - 2TET C41 65 1.383 2.410 -0.348 - 2TET N2 66 1.364 2.485 -0.472 - 2TET C42 67 1.343 2.266 -0.373 - 2TET C43 68 1.263 2.793 0.319 - 2TET C44 69 1.255 2.719 0.438 - 2TET H20 70 1.399 2.440 0.316 - 2TET H21 71 1.429 2.576 0.122 - 2TET H22 72 1.381 2.857 -0.238 - 2TET H23 73 1.419 3.279 -0.165 - 2TET H24 74 1.515 3.264 -0.311 - 2TET H25 75 1.591 3.241 -0.151 - 2TET H26 76 1.487 3.150 0.049 - 2TET H27 77 1.418 3.000 0.231 - 2TET H28 78 1.118 2.671 0.039 - 2TET H29 79 1.031 2.465 -0.041 - 2TET H30 80 1.143 2.347 -0.215 - 2TET H31 81 1.456 2.634 -0.226 - 2TET H32 82 1.489 2.412 -0.321 - 2TET H33 83 1.272 2.481 -0.517 - 2TET H34 84 1.344 2.206 -0.281 - 2TET H35 85 1.405 2.215 -0.447 - 2TET H36 86 1.243 2.268 -0.417 - 2TET H37 87 1.221 2.893 0.317 - 2TET H38 88 1.210 2.770 0.522 - 3TET C45 89 1.462 2.502 -0.573 - 3TET O5 90 1.580 2.483 -0.541 - 3TET C46 91 1.421 2.545 -0.701 - 3TET C47 92 1.526 2.568 -0.793 - 3TET C48 93 1.496 2.621 -0.918 - 3TET C49 94 1.368 2.644 -0.960 - 3TET C50 95 1.349 2.696 -1.087 - 3TET C51 96 1.408 2.812 -1.132 - 3TET C52 97 1.396 2.842 -1.270 - 3TET C53 98 1.326 2.759 -1.362 - 3TET O6 99 1.333 2.779 -1.501 - 3TET C54 100 1.454 2.850 -1.553 - 3TET C55 101 1.267 2.642 -1.309 - 3TET C56 102 1.275 2.610 -1.174 - 3TET C57 103 1.492 2.902 -1.047 - 3TET C58 104 1.624 2.935 -1.080 - 3TET C59 105 1.702 3.019 -0.997 - 3TET C60 106 1.636 3.085 -0.883 - 3TET C61 107 1.503 3.056 -0.850 - 3TET C62 108 1.431 2.963 -0.934 - 3TET C63 109 1.434 3.094 -0.715 - 3TET N3 110 1.438 3.239 -0.693 - 3TET C64 111 1.514 3.026 -0.606 - 3TET C65 112 1.265 2.629 -0.864 - 3TET C66 113 1.294 2.575 -0.738 - 3TET H39 114 1.633 2.558 -0.774 - 3TET H40 115 1.582 2.643 -0.980 - 3TET H41 116 1.449 2.927 -1.312 - 3TET H42 117 1.434 2.957 -1.563 - 3TET H43 118 1.469 2.806 -1.651 - 3TET H44 119 1.545 2.839 -1.493 - 3TET H45 120 1.215 2.578 -1.380 - 3TET H46 121 1.239 2.514 -1.137 - 3TET H47 122 1.665 2.881 -1.165 - 3TET H48 123 1.807 3.041 -1.012 - 3TET H49 124 1.688 3.153 -0.817 - 3TET H50 125 1.327 2.945 -0.914 - 3TET H51 126 1.329 3.065 -0.711 - 3TET H52 127 1.520 3.276 -0.646 - 3TET H53 128 1.451 3.025 -0.516 - 3TET H54 129 1.609 3.078 -0.586 - 3TET H55 130 1.535 2.924 -0.641 - 3TET H56 131 1.162 2.641 -0.892 - 3TET H57 132 1.208 2.550 -0.676 - 4TET C67 133 1.337 3.325 -0.711 - 4TET O7 134 1.224 3.286 -0.737 - 4TET C68 135 1.363 3.468 -0.706 - 4TET C69 136 1.491 3.533 -0.727 - 4TET C70 137 1.507 3.672 -0.714 - 4TET C71 138 1.399 3.754 -0.680 - 4TET C72 139 1.417 3.904 -0.673 - 4TET C73 140 1.517 3.975 -0.598 - 4TET C74 141 1.508 4.112 -0.593 - 4TET C75 142 1.415 4.188 -0.662 - 4TET O8 143 1.428 4.328 -0.650 - 4TET C76 144 1.316 4.400 -0.705 - 4TET C77 145 1.327 4.117 -0.746 - 4TET C78 146 1.324 3.977 -0.751 - 4TET C79 147 1.618 3.909 -0.512 - 4TET C80 148 1.752 3.947 -0.506 - 4TET C81 149 1.848 3.880 -0.429 - 4TET C82 150 1.822 3.760 -0.370 - 4TET C83 151 1.688 3.714 -0.365 - 4TET C84 152 1.590 3.794 -0.433 - 4TET C85 153 1.662 3.583 -0.290 - 4TET N4 154 1.622 3.475 -0.382 - 4TET C86 155 1.541 3.601 -0.197 - 4TET C87 156 1.275 3.693 -0.654 - 4TET C88 157 1.257 3.553 -0.663 - 4TET H58 158 1.569 3.466 -0.761 - 4TET H59 159 1.602 3.716 -0.744 - 4TET H60 160 1.579 4.170 -0.537 - 4TET H61 161 1.219 4.359 -0.677 - 4TET H62 162 1.310 4.392 -0.813 - 4TET H63 163 1.319 4.507 -0.683 - 4TET H64 164 1.261 4.179 -0.805 - 4TET H65 165 1.248 3.927 -0.810 - 4TET H66 166 1.788 4.039 -0.550 - 4TET H67 167 1.949 3.917 -0.425 - 4TET H68 168 1.910 3.715 -0.325 - 4TET H69 169 1.485 3.763 -0.434 - 4TET H70 170 1.753 3.559 -0.235 - 4TET H71 171 1.530 3.492 -0.423 - 4TET H72 172 1.533 3.521 -0.122 - 4TET H73 173 1.449 3.617 -0.253 - 4TET H74 174 1.544 3.688 -0.131 - 4TET H75 175 1.193 3.756 -0.621 - 4TET H76 176 1.162 3.516 -0.625 - 5CAP C89 177 2.147 2.480 1.125 - 5CAP O9 178 2.020 2.550 1.102 - 5CAP H77 179 2.232 2.548 1.135 - 5CAP H78 180 2.177 2.424 1.036 - 5CAP H79 181 2.145 2.414 1.211 - 6CAP C90 182 1.933 3.318 -0.635 - 6CAP C91 183 1.924 3.314 -0.483 - 6CAP C92 184 2.055 3.348 -0.414 - 6CAP C93 185 1.888 3.161 -0.450 - 6CAP O10 186 1.831 3.413 -0.427 - 6CAP C94 187 1.703 3.400 -0.456 - 6CAP O11 188 1.651 3.329 -0.538 - 6CAP H80 189 1.848 3.274 -0.685 - 6CAP H81 190 2.023 3.266 -0.672 - 6CAP H82 191 1.932 3.422 -0.666 - 6CAP H83 192 2.137 3.294 -0.461 - 6CAP H84 193 2.054 3.330 -0.306 - 6CAP H85 194 2.075 3.456 -0.422 - 6CAP H86 195 1.835 3.160 -0.354 - 6CAP H87 196 1.821 3.110 -0.520 - 6CAP H88 197 1.980 3.103 -0.444 - 4.35070 4.35070 4.35070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214000.0 - 197 - 1TET C1 1 1.509 2.322 1.187 - 1TET O1 2 1.456 2.216 1.221 - 1TET C2 3 1.429 2.442 1.160 - 1TET C3 4 1.289 2.441 1.169 - 1TET C4 5 1.214 2.542 1.123 - 1TET C5 6 1.270 2.658 1.080 - 1TET C6 7 1.191 2.770 1.035 - 1TET C7 8 1.210 2.841 0.918 - 1TET C8 9 1.133 2.960 0.904 - 1TET C9 10 1.029 2.995 0.987 - 1TET O2 11 0.958 3.104 0.951 - 1TET C10 12 0.842 3.145 1.026 - 1TET C11 13 1.003 2.918 1.098 - 1TET C12 14 1.083 2.807 1.116 - 1TET C13 15 1.317 2.805 0.827 - 1TET C14 16 1.331 2.683 0.765 - 1TET C15 17 1.435 2.654 0.676 - 1TET C16 18 1.533 2.748 0.643 - 1TET C17 19 1.524 2.874 0.704 - 1TET C18 20 1.413 2.910 0.786 - 1TET C19 21 1.629 2.981 0.691 - 1TET N1 22 1.605 3.051 0.562 - 1TET C20 23 1.774 2.922 0.695 - 1TET C21 24 1.404 2.667 1.086 - 1TET C22 25 1.488 2.565 1.118 - 1TET H1 26 1.239 2.350 1.199 - 1TET H2 27 1.106 2.542 1.111 - 1TET H3 28 1.152 3.031 0.823 - 1TET H4 29 0.803 3.230 0.970 - 1TET H5 30 0.870 3.183 1.124 - 1TET H6 31 0.769 3.064 1.029 - 1TET H7 32 0.923 2.946 1.166 - 1TET H8 33 1.064 2.760 1.212 - 1TET H9 34 1.259 2.606 0.792 - 1TET H10 35 1.432 2.554 0.633 - 1TET H11 36 1.616 2.718 0.579 - 1TET H12 37 1.403 3.009 0.829 - 1TET H13 38 1.620 3.044 0.780 - 1TET H14 39 1.617 3.000 0.474 - 1TET H15 40 1.796 2.865 0.785 - 1TET H16 41 1.850 2.999 0.682 - 1TET H17 42 1.791 2.859 0.608 - 1TET H18 43 1.459 2.756 1.057 - 1TET H19 44 1.595 2.568 1.103 - 2TET C23 45 1.548 3.176 0.559 - 2TET O3 46 1.480 3.206 0.652 - 2TET C24 47 1.553 3.258 0.437 - 2TET C25 48 1.601 3.208 0.315 - 2TET C26 49 1.603 3.283 0.198 - 2TET C27 50 1.568 3.413 0.203 - 2TET C28 51 1.567 3.491 0.078 - 2TET C29 52 1.513 3.443 -0.043 - 2TET C30 53 1.524 3.522 -0.160 - 2TET C31 54 1.603 3.637 -0.159 - 2TET O4 55 1.606 3.735 -0.251 - 2TET C32 56 1.523 3.715 -0.369 - 2TET C33 57 1.668 3.676 -0.040 - 2TET C34 58 1.643 3.612 0.082 - 2TET C35 59 1.437 3.317 -0.049 - 2TET C36 60 1.331 3.294 0.041 - 2TET C37 61 1.264 3.166 0.036 - 2TET C38 62 1.304 3.071 -0.057 - 2TET C39 63 1.411 3.094 -0.144 - 2TET C40 64 1.473 3.219 -0.141 - 2TET C41 65 1.456 2.994 -0.248 - 2TET N2 66 1.381 3.027 -0.364 - 2TET C42 67 1.448 2.848 -0.208 - 2TET C43 68 1.515 3.470 0.326 - 2TET C44 69 1.514 3.393 0.443 - 2TET H20 70 1.632 3.104 0.316 - 2TET H21 71 1.634 3.239 0.103 - 2TET H22 72 1.465 3.491 -0.245 - 2TET H23 73 1.543 3.800 -0.437 - 2TET H24 74 1.418 3.712 -0.342 - 2TET H25 75 1.551 3.626 -0.425 - 2TET H26 76 1.730 3.766 -0.041 - 2TET H27 77 1.686 3.648 0.175 - 2TET H28 78 1.296 3.364 0.115 - 2TET H29 79 1.175 3.132 0.088 - 2TET H30 80 1.247 2.979 -0.070 - 2TET H31 81 1.550 3.235 -0.215 - 2TET H32 82 1.561 3.016 -0.268 - 2TET H33 83 1.285 3.061 -0.352 - 2TET H34 84 1.346 2.817 -0.190 - 2TET H35 85 1.505 2.828 -0.117 - 2TET H36 86 1.485 2.780 -0.286 - 2TET H37 87 1.473 3.569 0.320 - 2TET H38 88 1.480 3.431 0.538 - 3TET C45 89 1.407 2.995 -0.491 - 3TET O5 90 1.515 2.941 -0.510 - 3TET C46 91 1.307 3.015 -0.599 - 3TET C47 92 1.196 3.102 -0.578 - 3TET C48 93 1.119 3.140 -0.683 - 3TET C49 94 1.140 3.090 -0.813 - 3TET C50 95 1.051 3.128 -0.927 - 3TET C51 96 1.105 3.141 -1.057 - 3TET C52 97 1.018 3.155 -1.163 - 3TET C53 98 0.876 3.171 -1.147 - 3TET O6 99 0.798 3.173 -1.259 - 3TET C54 100 0.663 3.138 -1.258 - 3TET C55 101 0.827 3.176 -1.016 - 3TET C56 102 0.916 3.162 -0.901 - 3TET C57 103 1.253 3.144 -1.093 - 3TET C58 104 1.314 3.044 -1.167 - 3TET C59 105 1.457 3.053 -1.184 - 3TET C60 106 1.524 3.165 -1.156 - 3TET C61 107 1.463 3.273 -1.091 - 3TET C62 108 1.327 3.259 -1.057 - 3TET C63 109 1.549 3.385 -1.043 - 3TET N3 110 1.563 3.389 -0.897 - 3TET C64 111 1.491 3.524 -1.084 - 3TET C65 112 1.238 2.988 -0.827 - 3TET C66 113 1.314 2.949 -0.718 - 3TET H39 114 1.169 3.153 -0.486 - 3TET H40 115 1.039 3.213 -0.672 - 3TET H41 116 1.046 3.161 -1.268 - 3TET H42 117 0.633 3.142 -1.364 - 3TET H43 118 0.599 3.210 -1.205 - 3TET H44 119 0.647 3.042 -1.209 - 3TET H45 120 0.721 3.192 -1.001 - 3TET H46 121 0.865 3.159 -0.804 - 3TET H47 122 1.261 2.957 -1.204 - 3TET H48 123 1.503 2.967 -1.233 - 3TET H49 124 1.631 3.169 -1.169 - 3TET H50 125 1.273 3.345 -1.020 - 3TET H51 126 1.648 3.378 -1.088 - 3TET H52 127 1.524 3.312 -0.843 - 3TET H53 128 1.563 3.603 -1.064 - 3TET H54 129 1.396 3.552 -1.038 - 3TET H55 130 1.474 3.529 -1.192 - 3TET H56 131 1.239 2.937 -0.923 - 3TET H57 132 1.393 2.875 -0.730 - 4TET C67 133 1.677 3.441 -0.839 - 4TET O7 134 1.767 3.487 -0.909 - 4TET C68 135 1.715 3.391 -0.703 - 4TET C69 136 1.653 3.289 -0.639 - 4TET C70 137 1.705 3.246 -0.512 - 4TET C71 138 1.815 3.305 -0.452 - 4TET C72 139 1.874 3.266 -0.318 - 4TET C73 140 1.915 3.131 -0.298 - 4TET C74 141 1.943 3.089 -0.166 - 4TET C75 142 1.935 3.173 -0.057 - 4TET O8 143 1.957 3.113 0.059 - 4TET C76 144 2.089 3.134 0.113 - 4TET C77 145 1.894 3.305 -0.079 - 4TET C78 146 1.872 3.351 -0.205 - 4TET C79 147 1.928 3.035 -0.404 - 4TET C80 148 2.020 3.056 -0.511 - 4TET C81 149 2.044 2.968 -0.616 - 4TET C82 150 1.976 2.844 -0.606 - 4TET C83 151 1.889 2.814 -0.496 - 4TET C84 152 1.863 2.911 -0.401 - 4TET C85 153 1.820 2.676 -0.493 - 4TET N4 154 1.679 2.690 -0.510 - 4TET C86 155 1.838 2.605 -0.359 - 4TET C87 156 1.870 3.415 -0.520 - 4TET C88 157 1.827 3.454 -0.644 - 4TET H58 158 1.579 3.223 -0.684 - 4TET H59 159 1.662 3.161 -0.461 - 4TET H60 160 1.971 2.988 -0.140 - 4TET H61 161 2.103 3.236 0.152 - 4TET H62 162 2.176 3.100 0.056 - 4TET H63 163 2.096 3.078 0.206 - 4TET H64 164 1.887 3.375 0.003 - 4TET H65 165 1.841 3.454 -0.219 - 4TET H66 166 2.070 3.152 -0.519 - 4TET H67 167 2.107 2.993 -0.700 - 4TET H68 168 1.995 2.773 -0.685 - 4TET H69 169 1.796 2.890 -0.319 - 4TET H70 170 1.861 2.620 -0.577 - 4TET H71 171 1.651 2.786 -0.523 - 4TET H72 172 1.940 2.624 -0.327 - 4TET H73 173 1.828 2.497 -0.369 - 4TET H74 174 1.767 2.641 -0.284 - 4TET H75 175 1.950 3.470 -0.472 - 4TET H76 176 1.886 3.529 -0.698 - 5CAP C89 177 1.718 2.210 1.185 - 5CAP O9 178 1.645 2.332 1.174 - 5CAP H77 179 1.817 2.227 1.141 - 5CAP H78 180 1.685 2.119 1.134 - 5CAP H79 181 1.731 2.175 1.288 - 6CAP C90 182 1.342 2.429 -0.496 - 6CAP C91 183 1.352 2.539 -0.598 - 6CAP C92 184 1.216 2.618 -0.600 - 6CAP C93 185 1.375 2.478 -0.742 - 6CAP O10 186 1.449 2.633 -0.559 - 6CAP C94 187 1.583 2.593 -0.538 - 6CAP O11 188 1.627 2.480 -0.550 - 6CAP H80 189 1.363 2.475 -0.399 - 6CAP H81 190 1.417 2.351 -0.511 - 6CAP H82 191 1.241 2.386 -0.493 - 6CAP H83 192 1.204 2.665 -0.502 - 6CAP H84 193 1.130 2.558 -0.631 - 6CAP H85 194 1.228 2.695 -0.677 - 6CAP H86 195 1.398 2.555 -0.816 - 6CAP H87 196 1.457 2.406 -0.739 - 6CAP H88 197 1.283 2.435 -0.785 - 4.36918 4.36918 4.36918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226000.0 - 197 - 1TET C1 1 1.313 2.227 1.081 - 1TET O1 2 1.224 2.149 1.079 - 1TET C2 3 1.279 2.375 1.042 - 1TET C3 4 1.148 2.413 1.017 - 1TET C4 5 1.108 2.544 0.984 - 1TET C5 6 1.204 2.643 0.979 - 1TET C6 7 1.159 2.784 0.959 - 1TET C7 8 1.227 2.881 0.886 - 1TET C8 9 1.180 3.012 0.875 - 1TET C9 10 1.057 3.048 0.928 - 1TET O2 11 1.031 3.182 0.904 - 1TET C10 12 0.940 3.243 0.995 - 1TET C11 13 0.985 2.957 1.004 - 1TET C12 14 1.038 2.829 1.022 - 1TET C13 15 1.349 2.850 0.807 - 1TET C14 16 1.344 2.743 0.713 - 1TET C15 17 1.447 2.718 0.626 - 1TET C16 18 1.560 2.802 0.626 - 1TET C17 19 1.574 2.900 0.722 - 1TET C18 20 1.462 2.924 0.811 - 1TET C19 21 1.693 2.992 0.734 - 1TET N1 22 1.707 3.084 0.622 - 1TET C20 23 1.824 2.914 0.746 - 1TET C21 24 1.338 2.611 1.009 - 1TET C22 25 1.375 2.479 1.038 - 1TET H1 26 1.075 2.334 1.017 - 1TET H2 27 1.002 2.561 0.966 - 1TET H3 28 1.226 3.088 0.814 - 1TET H4 29 0.955 3.351 0.996 - 1TET H5 30 0.954 3.212 1.099 - 1TET H6 31 0.838 3.230 0.956 - 1TET H7 32 0.890 2.989 1.045 - 1TET H8 33 0.981 2.767 1.091 - 1TET H9 34 1.257 2.678 0.702 - 1TET H10 35 1.442 2.632 0.560 - 1TET H11 36 1.641 2.773 0.560 - 1TET H12 37 1.460 3.006 0.882 - 1TET H13 38 1.670 3.048 0.825 - 1TET H14 39 1.748 3.053 0.535 - 1TET H15 40 1.806 2.838 0.823 - 1TET H16 41 1.907 2.975 0.783 - 1TET H17 42 1.854 2.857 0.657 - 1TET H18 43 1.416 2.686 1.003 - 1TET H19 44 1.480 2.455 1.052 - 2TET C23 45 1.647 3.210 0.612 - 2TET O3 46 1.603 3.265 0.712 - 2TET C24 47 1.644 3.282 0.478 - 2TET C25 48 1.671 3.212 0.354 - 2TET C26 49 1.661 3.278 0.232 - 2TET C27 50 1.638 3.415 0.219 - 2TET C28 51 1.638 3.481 0.085 - 2TET C29 52 1.566 3.428 -0.024 - 2TET C30 53 1.573 3.496 -0.146 - 2TET C31 54 1.641 3.616 -0.164 - 2TET O4 55 1.644 3.683 -0.283 - 2TET C32 56 1.758 3.764 -0.314 - 2TET C33 57 1.711 3.669 -0.053 - 2TET C34 58 1.712 3.598 0.067 - 2TET C35 59 1.485 3.302 -0.021 - 2TET C36 60 1.392 3.286 0.075 - 2TET C37 61 1.306 3.174 0.074 - 2TET C38 62 1.330 3.079 -0.034 - 2TET C39 63 1.430 3.093 -0.119 - 2TET C40 64 1.510 3.207 -0.119 - 2TET C41 65 1.458 2.988 -0.230 - 2TET N2 66 1.378 3.011 -0.346 - 2TET C42 67 1.432 2.846 -0.183 - 2TET C43 68 1.624 3.483 0.336 - 2TET C44 69 1.622 3.421 0.462 - 2TET H20 70 1.704 3.108 0.350 - 2TET H21 71 1.667 3.220 0.141 - 2TET H22 72 1.520 3.470 -0.238 - 2TET H23 73 1.853 3.731 -0.270 - 2TET H24 74 1.743 3.860 -0.264 - 2TET H25 75 1.767 3.783 -0.422 - 2TET H26 76 1.760 3.765 -0.061 - 2TET H27 77 1.770 3.634 0.153 - 2TET H28 78 1.380 3.366 0.146 - 2TET H29 79 1.222 3.152 0.139 - 2TET H30 80 1.271 2.989 -0.033 - 2TET H31 81 1.580 3.228 -0.198 - 2TET H32 82 1.564 3.006 -0.256 - 2TET H33 83 1.280 3.033 -0.325 - 2TET H34 84 1.328 2.827 -0.156 - 2TET H35 85 1.500 2.828 -0.100 - 2TET H36 86 1.456 2.773 -0.262 - 2TET H37 87 1.616 3.592 0.332 - 2TET H38 88 1.609 3.486 0.549 - 3TET C45 89 1.414 2.981 -0.474 - 3TET O5 90 1.529 2.938 -0.490 - 3TET C46 91 1.322 2.997 -0.582 - 3TET C47 92 1.183 3.027 -0.565 - 3TET C48 93 1.096 3.037 -0.675 - 3TET C49 94 1.141 3.012 -0.800 - 3TET C50 95 1.047 3.015 -0.918 - 3TET C51 96 1.085 3.062 -1.046 - 3TET C52 97 0.993 3.065 -1.147 - 3TET C53 98 0.863 3.023 -1.136 - 3TET O6 99 0.787 3.053 -1.244 - 3TET C54 100 0.651 3.004 -1.258 - 3TET C55 101 0.819 2.979 -1.012 - 3TET C56 102 0.913 2.978 -0.905 - 3TET C57 103 1.214 3.125 -1.072 - 3TET C58 104 1.282 3.089 -1.186 - 3TET C59 105 1.410 3.154 -1.218 - 3TET C60 106 1.450 3.264 -1.140 - 3TET C61 107 1.375 3.309 -1.027 - 3TET C62 108 1.259 3.238 -0.994 - 3TET C63 109 1.422 3.434 -0.948 - 3TET N3 110 1.491 3.384 -0.825 - 3TET C64 111 1.312 3.529 -0.903 - 3TET C65 112 1.272 2.977 -0.812 - 3TET C66 113 1.362 2.971 -0.713 - 3TET H39 114 1.140 3.055 -0.469 - 3TET H40 115 0.996 3.076 -0.659 - 3TET H41 116 1.025 3.110 -1.240 - 3TET H42 117 0.622 2.993 -1.363 - 3TET H43 118 0.578 3.073 -1.215 - 3TET H44 119 0.644 2.906 -1.211 - 3TET H45 120 0.719 2.944 -0.987 - 3TET H46 121 0.879 2.949 -0.806 - 3TET H47 122 1.241 3.011 -1.250 - 3TET H48 123 1.471 3.131 -1.305 - 3TET H49 124 1.547 3.307 -1.162 - 3TET H50 125 1.202 3.264 -0.905 - 3TET H51 126 1.482 3.495 -1.016 - 3TET H52 127 1.476 3.287 -0.799 - 3TET H53 128 1.226 3.534 -0.971 - 3TET H54 129 1.344 3.630 -0.880 - 3TET H55 130 1.260 3.492 -0.815 - 3TET H56 131 1.310 2.964 -0.913 - 3TET H57 132 1.466 2.942 -0.735 - 4TET C67 133 1.590 3.455 -0.763 - 4TET O7 134 1.634 3.544 -0.833 - 4TET C68 135 1.652 3.408 -0.636 - 4TET C69 136 1.625 3.284 -0.575 - 4TET C70 137 1.695 3.245 -0.459 - 4TET C71 138 1.799 3.321 -0.406 - 4TET C72 139 1.877 3.274 -0.290 - 4TET C73 140 1.921 3.137 -0.286 - 4TET C74 141 1.977 3.092 -0.166 - 4TET C75 142 1.994 3.173 -0.057 - 4TET O8 143 2.077 3.115 0.036 - 4TET C76 144 2.130 3.203 0.136 - 4TET C77 145 1.950 3.306 -0.061 - 4TET C78 146 1.892 3.356 -0.176 - 4TET C79 147 1.930 3.049 -0.400 - 4TET C80 148 2.003 3.089 -0.518 - 4TET C81 149 2.016 3.007 -0.628 - 4TET C82 150 1.957 2.878 -0.621 - 4TET C83 151 1.876 2.838 -0.510 - 4TET C84 152 1.861 2.928 -0.396 - 4TET C85 153 1.817 2.698 -0.506 - 4TET N4 154 1.668 2.703 -0.507 - 4TET C86 155 1.873 2.625 -0.389 - 4TET C87 156 1.817 3.450 -0.466 - 4TET C88 157 1.756 3.492 -0.587 - 4TET H58 158 1.554 3.216 -0.622 - 4TET H59 159 1.665 3.156 -0.405 - 4TET H60 160 2.032 2.999 -0.157 - 4TET H61 161 2.183 3.288 0.091 - 4TET H62 162 2.214 3.160 0.190 - 4TET H63 163 2.047 3.247 0.193 - 4TET H64 164 1.962 3.371 0.026 - 4TET H65 165 1.849 3.455 -0.177 - 4TET H66 166 2.062 3.179 -0.522 - 4TET H67 167 2.074 3.035 -0.714 - 4TET H68 168 1.969 2.810 -0.704 - 4TET H69 169 1.800 2.905 -0.310 - 4TET H70 170 1.841 2.646 -0.598 - 4TET H71 171 1.634 2.799 -0.500 - 4TET H72 172 1.821 2.661 -0.300 - 4TET H73 173 1.979 2.638 -0.365 - 4TET H74 174 1.847 2.521 -0.400 - 4TET H75 175 1.904 3.506 -0.434 - 4TET H76 176 1.779 3.585 -0.639 - 5CAP C89 177 1.482 2.070 1.118 - 5CAP O9 178 1.439 2.207 1.121 - 5CAP H77 179 1.405 2.004 1.081 - 5CAP H78 180 1.523 2.036 1.213 - 5CAP H79 181 1.568 2.053 1.051 - 6CAP C90 182 1.228 2.625 -0.630 - 6CAP C91 183 1.366 2.556 -0.653 - 6CAP C92 184 1.404 2.566 -0.801 - 6CAP C93 185 1.351 2.415 -0.610 - 6CAP O10 186 1.458 2.643 -0.576 - 6CAP C94 187 1.588 2.613 -0.570 - 6CAP O11 188 1.639 2.518 -0.626 - 6CAP H80 189 1.194 2.611 -0.526 - 6CAP H81 190 1.148 2.588 -0.696 - 6CAP H82 191 1.240 2.731 -0.652 - 6CAP H83 192 1.497 2.511 -0.814 - 6CAP H84 193 1.412 2.673 -0.822 - 6CAP H85 194 1.331 2.518 -0.868 - 6CAP H86 195 1.377 2.399 -0.505 - 6CAP H87 196 1.247 2.384 -0.621 - 6CAP H88 197 1.414 2.348 -0.668 - 4.35236 4.35236 4.35236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228000.0 - 197 - 1TET C1 1 1.010 2.631 0.012 - 1TET O1 2 0.946 2.550 0.077 - 1TET C2 3 1.040 2.757 0.079 - 1TET C3 4 1.018 2.786 0.214 - 1TET C4 5 1.028 2.913 0.269 - 1TET C5 6 1.064 3.021 0.184 - 1TET C6 7 1.070 3.162 0.221 - 1TET C7 8 1.150 3.204 0.327 - 1TET C8 9 1.147 3.338 0.369 - 1TET C9 10 1.068 3.430 0.297 - 1TET O2 11 1.070 3.560 0.339 - 1TET C10 12 1.015 3.664 0.260 - 1TET C11 13 1.015 3.392 0.174 - 1TET C12 14 1.015 3.263 0.136 - 1TET C13 15 1.238 3.112 0.412 - 1TET C14 16 1.225 3.124 0.552 - 1TET C15 17 1.293 3.030 0.627 - 1TET C16 18 1.368 2.927 0.569 - 1TET C17 19 1.383 2.918 0.432 - 1TET C18 20 1.324 3.015 0.351 - 1TET C19 21 1.457 2.799 0.375 - 1TET N1 22 1.562 2.848 0.295 - 1TET C20 23 1.360 2.706 0.295 - 1TET C21 24 1.102 2.989 0.055 - 1TET C22 25 1.090 2.865 0.001 - 1TET H1 26 0.975 2.704 0.270 - 1TET H2 27 1.000 2.923 0.374 - 1TET H3 28 1.202 3.366 0.459 - 1TET H4 29 0.912 3.639 0.234 - 1TET H5 30 1.069 3.691 0.168 - 1TET H6 31 1.029 3.758 0.315 - 1TET H7 32 0.964 3.468 0.115 - 1TET H8 33 0.964 3.233 0.045 - 1TET H9 34 1.153 3.189 0.601 - 1TET H10 35 1.286 3.023 0.735 - 1TET H11 36 1.405 2.850 0.635 - 1TET H12 37 1.333 3.011 0.243 - 1TET H13 38 1.484 2.735 0.460 - 1TET H14 39 1.545 2.870 0.197 - 1TET H15 40 1.271 2.695 0.356 - 1TET H16 41 1.415 2.615 0.267 - 1TET H17 42 1.326 2.752 0.201 - 1TET H18 43 1.130 3.069 -0.015 - 1TET H19 44 1.114 2.859 -0.105 - 2TET C23 45 1.698 2.840 0.333 - 2TET O3 46 1.727 2.795 0.445 - 2TET C24 47 1.802 2.879 0.236 - 2TET C25 48 1.785 2.855 0.100 - 2TET C26 49 1.903 2.886 0.013 - 2TET C27 50 2.020 2.942 0.057 - 2TET C28 51 2.130 2.969 -0.034 - 2TET C29 52 2.176 2.873 -0.131 - 2TET C30 53 2.269 2.914 -0.226 - 2TET C31 54 2.329 3.037 -0.225 - 2TET O4 55 2.421 3.083 -0.317 - 2TET C32 56 2.448 2.997 -0.424 - 2TET C33 57 2.293 3.129 -0.123 - 2TET C34 58 2.189 3.094 -0.035 - 2TET C35 59 2.115 2.730 -0.144 - 2TET C36 60 2.099 2.649 -0.033 - 2TET C37 61 2.041 2.517 -0.054 - 2TET C38 62 2.011 2.477 -0.187 - 2TET C39 63 2.032 2.560 -0.295 - 2TET C40 64 2.077 2.690 -0.267 - 2TET C41 65 1.989 2.514 -0.434 - 2TET N2 66 1.846 2.517 -0.440 - 2TET C42 67 2.043 2.379 -0.464 - 2TET C43 68 2.033 2.958 0.194 - 2TET C44 69 1.932 2.925 0.281 - 2TET H20 70 1.690 2.824 0.056 - 2TET H21 71 1.900 2.866 -0.093 - 2TET H22 72 2.292 2.843 -0.305 - 2TET H23 73 2.351 2.973 -0.470 - 2TET H24 74 2.493 2.901 -0.398 - 2TET H25 75 2.513 3.057 -0.489 - 2TET H26 76 2.344 3.225 -0.117 - 2TET H27 77 2.156 3.165 0.040 - 2TET H28 78 2.133 2.690 0.061 - 2TET H29 79 2.026 2.465 0.040 - 2TET H30 80 1.960 2.382 -0.197 - 2TET H31 81 2.096 2.760 -0.348 - 2TET H32 82 2.041 2.585 -0.500 - 2TET H33 83 1.787 2.501 -0.359 - 2TET H34 84 2.147 2.374 -0.428 - 2TET H35 85 2.039 2.345 -0.568 - 2TET H36 86 1.986 2.304 -0.408 - 2TET H37 87 2.131 2.989 0.230 - 2TET H38 88 1.948 2.936 0.388 - 3TET C45 89 1.775 2.552 -0.559 - 3TET O5 90 1.837 2.579 -0.660 - 3TET C46 91 1.626 2.538 -0.559 - 3TET C47 92 1.549 2.627 -0.629 - 3TET C48 93 1.409 2.625 -0.625 - 3TET C49 94 1.339 2.519 -0.557 - 3TET C50 95 1.193 2.504 -0.549 - 3TET C51 96 1.097 2.601 -0.526 - 3TET C52 97 0.956 2.569 -0.536 - 3TET C53 98 0.916 2.442 -0.568 - 3TET O6 99 0.780 2.415 -0.580 - 3TET C54 100 0.739 2.283 -0.595 - 3TET C55 101 1.015 2.342 -0.586 - 3TET C56 102 1.148 2.370 -0.586 - 3TET C57 103 1.128 2.744 -0.490 - 3TET C58 104 1.060 2.855 -0.548 - 3TET C59 105 1.097 2.985 -0.512 - 3TET C60 106 1.200 3.002 -0.418 - 3TET C61 107 1.266 2.893 -0.358 - 3TET C62 108 1.230 2.769 -0.396 - 3TET C63 109 1.378 2.910 -0.261 - 3TET N3 110 1.368 3.031 -0.179 - 3TET C64 111 1.508 2.924 -0.337 - 3TET C65 112 1.416 2.429 -0.486 - 3TET C66 113 1.557 2.437 -0.488 - 3TET H39 114 1.587 2.704 -0.695 - 3TET H40 115 1.356 2.712 -0.661 - 3TET H41 116 0.879 2.642 -0.515 - 3TET H42 117 0.633 2.275 -0.622 - 3TET H43 118 0.751 2.230 -0.499 - 3TET H44 119 0.787 2.237 -0.681 - 3TET H45 120 0.979 2.241 -0.596 - 3TET H46 121 1.217 2.288 -0.601 - 3TET H47 122 0.972 2.831 -0.608 - 3TET H48 123 1.058 3.075 -0.557 - 3TET H49 124 1.237 3.102 -0.402 - 3TET H50 125 1.279 2.680 -0.357 - 3TET H51 126 1.371 2.821 -0.199 - 3TET H52 127 1.360 3.116 -0.235 - 3TET H53 128 1.523 3.024 -0.379 - 3TET H54 129 1.520 2.847 -0.413 - 3TET H55 130 1.590 2.911 -0.266 - 3TET H56 131 1.370 2.358 -0.417 - 3TET H57 132 1.612 2.376 -0.416 - 4TET C67 133 1.417 3.037 -0.050 - 4TET O7 134 1.462 2.941 0.004 - 4TET C68 135 1.428 3.168 0.007 - 4TET C69 136 1.337 3.264 -0.041 - 4TET C70 137 1.347 3.394 0.025 - 4TET C71 138 1.432 3.418 0.129 - 4TET C72 139 1.425 3.548 0.207 - 4TET C73 140 1.415 3.678 0.153 - 4TET C74 141 1.397 3.786 0.240 - 4TET C75 142 1.402 3.775 0.380 - 4TET O8 143 1.398 3.885 0.457 - 4TET C76 144 1.481 3.881 0.575 - 4TET C77 145 1.423 3.646 0.433 - 4TET C78 146 1.423 3.533 0.346 - 4TET C79 147 1.400 3.701 0.006 - 4TET C80 148 1.299 3.782 -0.043 - 4TET C81 149 1.297 3.816 -0.181 - 4TET C82 150 1.382 3.754 -0.270 - 4TET C83 151 1.483 3.656 -0.225 - 4TET C84 152 1.487 3.634 -0.083 - 4TET C85 153 1.571 3.576 -0.315 - 4TET N4 154 1.529 3.438 -0.297 - 4TET C86 155 1.717 3.601 -0.275 - 4TET C87 156 1.522 3.318 0.170 - 4TET C88 157 1.522 3.191 0.109 - 4TET H58 158 1.259 3.252 -0.117 - 4TET H59 159 1.277 3.467 -0.015 - 4TET H60 160 1.368 3.886 0.210 - 4TET H61 161 1.416 3.851 0.659 - 4TET H62 162 1.524 3.980 0.595 - 4TET H63 163 1.562 3.809 0.563 - 4TET H64 164 1.439 3.621 0.537 - 4TET H65 165 1.435 3.439 0.400 - 4TET H66 166 1.219 3.831 0.011 - 4TET H67 167 1.218 3.885 -0.212 - 4TET H68 168 1.365 3.783 -0.374 - 4TET H69 169 1.567 3.574 -0.041 - 4TET H70 170 1.564 3.608 -0.420 - 4TET H71 171 1.530 3.395 -0.205 - 4TET H72 172 1.788 3.551 -0.341 - 4TET H73 173 1.735 3.555 -0.177 - 4TET H74 174 1.747 3.707 -0.272 - 4TET H75 175 1.600 3.334 0.245 - 4TET H76 176 1.580 3.107 0.144 - 5CAP C89 177 1.031 2.485 -0.178 - 5CAP O9 178 1.065 2.605 -0.111 - 5CAP H77 179 0.924 2.492 -0.204 - 5CAP H78 180 1.042 2.403 -0.106 - 5CAP H79 181 1.097 2.462 -0.262 - 6CAP C90 182 1.479 3.173 -0.651 - 6CAP C91 183 1.455 3.324 -0.645 - 6CAP C92 184 1.305 3.346 -0.646 - 6CAP C93 185 1.508 3.384 -0.771 - 6CAP O10 186 1.515 3.392 -0.532 - 6CAP C94 187 1.477 3.360 -0.398 - 6CAP O11 188 1.406 3.267 -0.363 - 6CAP H80 189 1.444 3.140 -0.748 - 6CAP H81 190 1.419 3.131 -0.569 - 6CAP H82 191 1.585 3.149 -0.638 - 6CAP H83 192 1.284 3.452 -0.653 - 6CAP H84 193 1.254 3.309 -0.557 - 6CAP H85 194 1.261 3.302 -0.737 - 6CAP H86 195 1.609 3.346 -0.788 - 6CAP H87 196 1.451 3.374 -0.863 - 6CAP H88 197 1.526 3.491 -0.756 - 4.36108 4.36108 4.36108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242000.0 - 197 - 1TET C1 1 0.976 2.653 1.081 - 1TET O1 2 1.011 2.540 1.112 - 1TET C2 3 1.022 2.709 0.954 - 1TET C3 4 1.026 2.848 0.944 - 1TET C4 5 1.086 2.903 0.834 - 1TET C5 6 1.140 2.833 0.728 - 1TET C6 7 1.190 2.897 0.602 - 1TET C7 8 1.310 2.861 0.534 - 1TET C8 9 1.350 2.932 0.420 - 1TET C9 10 1.269 3.028 0.361 - 1TET O2 11 1.313 3.085 0.241 - 1TET C10 12 1.213 3.155 0.160 - 1TET C11 13 1.159 3.075 0.436 - 1TET C12 14 1.115 3.008 0.554 - 1TET C13 15 1.403 2.758 0.584 - 1TET C14 16 1.470 2.752 0.702 - 1TET C15 17 1.556 2.645 0.738 - 1TET C16 18 1.575 2.548 0.648 - 1TET C17 19 1.493 2.534 0.536 - 1TET C18 20 1.417 2.645 0.501 - 1TET C19 21 1.494 2.415 0.442 - 1TET N1 22 1.607 2.435 0.359 - 1TET C20 23 1.368 2.388 0.370 - 1TET C21 24 1.136 2.692 0.737 - 1TET C22 25 1.078 2.635 0.849 - 1TET H1 26 0.983 2.915 1.016 - 1TET H2 27 1.096 3.012 0.834 - 1TET H3 28 1.443 2.907 0.370 - 1TET H4 29 1.266 3.185 0.069 - 1TET H5 30 1.180 3.246 0.212 - 1TET H6 31 1.129 3.090 0.139 - 1TET H7 32 1.094 3.154 0.399 - 1TET H8 33 1.023 3.042 0.601 - 1TET H9 34 1.469 2.837 0.771 - 1TET H10 35 1.610 2.651 0.831 - 1TET H11 36 1.633 2.467 0.690 - 1TET H12 37 1.362 2.633 0.408 - 1TET H13 38 1.510 2.330 0.512 - 1TET H14 39 1.603 2.525 0.310 - 1TET H15 40 1.283 2.404 0.438 - 1TET H16 41 1.364 2.287 0.331 - 1TET H17 42 1.353 2.454 0.284 - 1TET H18 43 1.175 2.633 0.655 - 1TET H19 44 1.065 2.527 0.856 - 2TET C23 45 1.734 2.377 0.386 - 2TET O3 46 1.742 2.284 0.466 - 2TET C24 47 1.852 2.428 0.323 - 2TET C25 48 1.838 2.500 0.202 - 2TET C26 49 1.950 2.544 0.133 - 2TET C27 50 2.081 2.514 0.178 - 2TET C28 51 2.202 2.549 0.092 - 2TET C29 52 2.214 2.543 -0.051 - 2TET C30 53 2.327 2.577 -0.114 - 2TET C31 54 2.443 2.614 -0.040 - 2TET O4 55 2.560 2.664 -0.102 - 2TET C32 56 2.553 2.757 -0.214 - 2TET C33 57 2.434 2.610 0.098 - 2TET C34 58 2.314 2.588 0.168 - 2TET C35 59 2.101 2.496 -0.129 - 2TET C36 60 2.046 2.379 -0.105 - 2TET C37 61 1.943 2.333 -0.186 - 2TET C38 62 1.902 2.398 -0.304 - 2TET C39 63 1.954 2.526 -0.324 - 2TET C40 64 2.055 2.570 -0.239 - 2TET C41 65 1.902 2.621 -0.436 - 2TET N2 66 1.760 2.624 -0.447 - 2TET C42 67 1.968 2.593 -0.572 - 2TET C43 68 2.097 2.443 0.297 - 2TET C44 69 1.984 2.403 0.370 - 2TET H20 70 1.744 2.527 0.156 - 2TET H21 71 1.937 2.604 0.044 - 2TET H22 72 2.322 2.585 -0.222 - 2TET H23 73 2.532 2.701 -0.306 - 2TET H24 74 2.654 2.797 -0.230 - 2TET H25 75 2.486 2.842 -0.197 - 2TET H26 76 2.514 2.646 0.162 - 2TET H27 77 2.307 2.581 0.276 - 2TET H28 78 2.071 2.310 -0.024 - 2TET H29 79 1.894 2.240 -0.160 - 2TET H30 80 1.820 2.364 -0.368 - 2TET H31 81 2.084 2.675 -0.242 - 2TET H32 82 1.931 2.719 -0.399 - 2TET H33 83 1.709 2.565 -0.382 - 2TET H34 84 1.967 2.486 -0.595 - 2TET H35 85 2.073 2.622 -0.570 - 2TET H36 86 1.915 2.652 -0.648 - 2TET H37 87 2.194 2.419 0.340 - 2TET H38 88 1.988 2.347 0.463 - 3TET C45 89 1.686 2.729 -0.505 - 3TET O5 90 1.738 2.821 -0.554 - 3TET C46 91 1.538 2.719 -0.517 - 3TET C47 92 1.470 2.780 -0.628 - 3TET C48 93 1.334 2.755 -0.642 - 3TET C49 94 1.260 2.685 -0.542 - 3TET C50 95 1.107 2.666 -0.549 - 3TET C51 96 1.006 2.770 -0.548 - 3TET C52 97 0.872 2.733 -0.549 - 3TET C53 98 0.836 2.600 -0.529 - 3TET O6 99 0.704 2.559 -0.516 - 3TET C54 100 0.616 2.650 -0.455 - 3TET C55 101 0.931 2.503 -0.528 - 3TET C56 102 1.064 2.533 -0.536 - 3TET C57 103 1.044 2.918 -0.543 - 3TET C58 104 1.007 3.001 -0.651 - 3TET C59 105 1.053 3.133 -0.666 - 3TET C60 106 1.135 3.180 -0.563 - 3TET C61 107 1.175 3.105 -0.453 - 3TET C62 108 1.129 2.969 -0.442 - 3TET C63 109 1.288 3.157 -0.365 - 3TET N3 110 1.294 3.303 -0.357 - 3TET C64 111 1.420 3.106 -0.419 - 3TET C65 112 1.326 2.643 -0.431 - 3TET C66 113 1.464 2.644 -0.423 - 3TET H39 114 1.517 2.839 -0.707 - 3TET H40 115 1.278 2.793 -0.727 - 3TET H41 116 0.789 2.802 -0.541 - 3TET H42 117 0.531 2.613 -0.396 - 3TET H43 118 0.574 2.717 -0.531 - 3TET H44 119 0.667 2.714 -0.382 - 3TET H45 120 0.913 2.395 -0.531 - 3TET H46 121 1.129 2.448 -0.524 - 3TET H47 122 0.960 2.960 -0.740 - 3TET H48 123 1.034 3.188 -0.758 - 3TET H49 124 1.176 3.279 -0.579 - 3TET H50 125 1.162 2.906 -0.362 - 3TET H51 126 1.273 3.103 -0.271 - 3TET H52 127 1.300 3.359 -0.442 - 3TET H53 128 1.433 3.153 -0.516 - 3TET H54 129 1.410 2.997 -0.428 - 3TET H55 130 1.506 3.130 -0.357 - 3TET H56 131 1.269 2.591 -0.354 - 3TET H57 132 1.505 2.604 -0.330 - 4TET C67 133 1.329 3.374 -0.242 - 4TET O7 134 1.328 3.313 -0.137 - 4TET C68 135 1.317 3.519 -0.240 - 4TET C69 136 1.233 3.590 -0.320 - 4TET C70 137 1.230 3.731 -0.316 - 4TET C71 138 1.304 3.799 -0.225 - 4TET C72 139 1.304 3.941 -0.237 - 4TET C73 140 1.358 4.013 -0.339 - 4TET C74 141 1.361 4.152 -0.339 - 4TET C75 142 1.311 4.227 -0.230 - 4TET O8 143 1.309 4.362 -0.239 - 4TET C76 144 1.190 4.431 -0.186 - 4TET C77 145 1.262 4.159 -0.121 - 4TET C78 146 1.256 4.016 -0.127 - 4TET C79 147 1.404 3.952 -0.466 - 4TET C80 148 1.363 3.996 -0.595 - 4TET C81 149 1.407 3.938 -0.713 - 4TET C82 150 1.515 3.849 -0.708 - 4TET C83 151 1.551 3.791 -0.584 - 4TET C84 152 1.497 3.845 -0.464 - 4TET C85 153 1.652 3.673 -0.577 - 4TET N4 154 1.571 3.556 -0.545 - 4TET C86 155 1.755 3.704 -0.475 - 4TET C87 156 1.383 3.726 -0.138 - 4TET C88 157 1.382 3.587 -0.139 - 4TET H58 158 1.168 3.538 -0.391 - 4TET H59 159 1.162 3.778 -0.387 - 4TET H60 160 1.402 4.198 -0.428 - 4TET H61 161 1.183 4.442 -0.078 - 4TET H62 162 1.094 4.382 -0.209 - 4TET H63 163 1.191 4.535 -0.223 - 4TET H64 164 1.215 4.217 -0.042 - 4TET H65 165 1.215 3.951 -0.050 - 4TET H66 166 1.274 4.059 -0.589 - 4TET H67 167 1.369 3.971 -0.810 - 4TET H68 168 1.557 3.796 -0.792 - 4TET H69 169 1.528 3.807 -0.366 - 4TET H70 170 1.705 3.662 -0.672 - 4TET H71 171 1.529 3.550 -0.452 - 4TET H72 172 1.711 3.713 -0.376 - 4TET H73 173 1.810 3.794 -0.505 - 4TET H74 174 1.823 3.619 -0.485 - 4TET H75 175 1.438 3.785 -0.064 - 4TET H76 176 1.445 3.531 -0.071 - 5CAP C89 177 0.874 2.682 1.296 - 5CAP O9 178 0.910 2.734 1.163 - 5CAP H77 179 0.791 2.610 1.296 - 5CAP H78 180 0.850 2.765 1.362 - 5CAP H79 181 0.961 2.630 1.336 - 6CAP C90 182 1.609 3.224 -0.807 - 6CAP C91 183 1.562 3.359 -0.869 - 6CAP C92 184 1.426 3.353 -0.931 - 6CAP C93 185 1.661 3.401 -0.978 - 6CAP O10 186 1.576 3.476 -0.773 - 6CAP C94 187 1.521 3.481 -0.648 - 6CAP O11 188 1.426 3.420 -0.611 - 6CAP H80 189 1.541 3.191 -0.728 - 6CAP H81 190 1.712 3.226 -0.771 - 6CAP H82 191 1.592 3.148 -0.885 - 6CAP H83 192 1.398 3.455 -0.957 - 6CAP H84 193 1.355 3.307 -0.861 - 6CAP H85 194 1.421 3.293 -1.022 - 6CAP H86 195 1.763 3.404 -0.937 - 6CAP H87 196 1.659 3.335 -1.065 - 6CAP H88 197 1.639 3.503 -1.013 - 4.36889 4.36889 4.36889 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248000.0 - 197 - 1TET C1 1 1.652 2.331 0.506 - 1TET O1 2 1.600 2.234 0.558 - 1TET C2 3 1.575 2.462 0.515 - 1TET C3 4 1.633 2.584 0.471 - 1TET C4 5 1.554 2.700 0.476 - 1TET C5 6 1.426 2.702 0.537 - 1TET C6 7 1.359 2.825 0.562 - 1TET C7 8 1.218 2.854 0.526 - 1TET C8 9 1.173 2.982 0.562 - 1TET C9 10 1.251 3.079 0.629 - 1TET O2 11 1.198 3.201 0.668 - 1TET C10 12 1.099 3.258 0.579 - 1TET C11 13 1.380 3.049 0.660 - 1TET C12 14 1.436 2.926 0.627 - 1TET C13 15 1.132 2.760 0.456 - 1TET C14 16 1.015 2.720 0.525 - 1TET C15 17 0.931 2.635 0.454 - 1TET C16 18 0.969 2.576 0.334 - 1TET C17 19 1.098 2.606 0.276 - 1TET C18 20 1.175 2.698 0.339 - 1TET C19 21 1.127 2.545 0.145 - 1TET N1 22 1.268 2.536 0.109 - 1TET C20 23 1.060 2.626 0.027 - 1TET C21 24 1.367 2.581 0.577 - 1TET C22 25 1.439 2.461 0.566 - 1TET H1 26 1.730 2.587 0.423 - 1TET H2 27 1.585 2.796 0.436 - 1TET H3 28 1.068 3.006 0.552 - 1TET H4 29 1.001 3.252 0.626 - 1TET H5 30 1.097 3.218 0.477 - 1TET H6 31 1.131 3.362 0.578 - 1TET H7 32 1.427 3.133 0.710 - 1TET H8 33 1.541 2.917 0.654 - 1TET H9 34 0.993 2.767 0.620 - 1TET H10 35 0.834 2.603 0.491 - 1TET H11 36 0.901 2.507 0.285 - 1TET H12 37 1.265 2.741 0.295 - 1TET H13 38 1.083 2.446 0.158 - 1TET H14 39 1.323 2.619 0.127 - 1TET H15 40 1.090 2.580 -0.067 - 1TET H16 41 1.098 2.729 0.027 - 1TET H17 42 0.952 2.626 0.048 - 1TET H18 43 1.267 2.574 0.618 - 1TET H19 44 1.384 2.375 0.600 - 2TET C23 45 1.333 2.444 0.030 - 2TET O3 46 1.262 2.353 -0.022 - 2TET C24 47 1.476 2.446 0.018 - 2TET C25 48 1.551 2.468 0.133 - 2TET C26 49 1.693 2.455 0.131 - 2TET C27 50 1.767 2.423 0.014 - 2TET C28 51 1.913 2.390 0.015 - 2TET C29 52 2.008 2.463 0.087 - 2TET C30 53 2.147 2.418 0.077 - 2TET C31 54 2.186 2.308 -0.004 - 2TET O4 55 2.323 2.277 -0.018 - 2TET C32 56 2.363 2.213 -0.138 - 2TET C33 57 2.085 2.241 -0.071 - 2TET C34 58 1.951 2.278 -0.059 - 2TET C35 59 1.978 2.578 0.179 - 2TET C36 60 2.026 2.577 0.314 - 2TET C37 61 1.992 2.680 0.402 - 2TET C38 62 1.911 2.783 0.364 - 2TET C39 63 1.857 2.790 0.231 - 2TET C40 64 1.905 2.689 0.143 - 2TET C41 65 1.775 2.903 0.185 - 2TET N2 66 1.704 2.871 0.071 - 2TET C42 67 1.872 3.024 0.173 - 2TET C43 68 1.685 2.413 -0.102 - 2TET C44 69 1.545 2.420 -0.100 - 2TET H20 70 1.499 2.491 0.226 - 2TET H21 71 1.750 2.462 0.223 - 2TET H22 72 2.222 2.479 0.126 - 2TET H23 73 2.288 2.231 -0.216 - 2TET H24 74 2.373 2.105 -0.125 - 2TET H25 75 2.458 2.248 -0.180 - 2TET H26 76 2.123 2.154 -0.122 - 2TET H27 77 1.874 2.220 -0.109 - 2TET H28 78 2.090 2.496 0.345 - 2TET H29 79 2.031 2.672 0.504 - 2TET H30 80 1.888 2.862 0.435 - 2TET H31 81 1.865 2.680 0.043 - 2TET H32 82 1.704 2.928 0.265 - 2TET H33 83 1.746 2.885 -0.020 - 2TET H34 84 1.944 3.028 0.255 - 2TET H35 85 1.810 3.114 0.164 - 2TET H36 86 1.931 3.026 0.081 - 2TET H37 87 1.733 2.404 -0.200 - 2TET H38 88 1.486 2.411 -0.191 - 3TET C45 89 1.578 2.817 0.061 - 3TET O5 90 1.506 2.794 0.164 - 3TET C46 91 1.521 2.770 -0.071 - 3TET C47 92 1.386 2.751 -0.096 - 3TET C48 93 1.345 2.712 -0.218 - 3TET C49 94 1.430 2.690 -0.319 - 3TET C50 95 1.380 2.643 -0.444 - 3TET C51 96 1.390 2.714 -0.565 - 3TET C52 97 1.341 2.651 -0.688 - 3TET C53 98 1.291 2.521 -0.690 - 3TET O6 99 1.266 2.466 -0.810 - 3TET C54 100 1.271 2.321 -0.832 - 3TET C55 101 1.293 2.450 -0.571 - 3TET C56 102 1.327 2.509 -0.448 - 3TET C57 103 1.445 2.847 -0.566 - 3TET C58 104 1.541 2.882 -0.658 - 3TET C59 105 1.600 3.006 -0.659 - 3TET C60 106 1.549 3.109 -0.573 - 3TET C61 107 1.439 3.082 -0.488 - 3TET C62 108 1.391 2.948 -0.479 - 3TET C63 109 1.378 3.183 -0.387 - 3TET N3 110 1.354 3.315 -0.456 - 3TET C64 111 1.462 3.204 -0.264 - 3TET C65 112 1.565 2.720 -0.302 - 3TET C66 113 1.615 2.759 -0.177 - 3TET H39 114 1.313 2.776 -0.021 - 3TET H40 115 1.239 2.694 -0.239 - 3TET H41 116 1.350 2.705 -0.782 - 3TET H42 117 1.198 2.275 -0.765 - 3TET H43 118 1.370 2.284 -0.807 - 3TET H44 119 1.244 2.306 -0.937 - 3TET H45 120 1.248 2.353 -0.568 - 3TET H46 121 1.317 2.465 -0.349 - 3TET H47 122 1.585 2.810 -0.727 - 3TET H48 123 1.686 3.017 -0.724 - 3TET H49 124 1.595 3.207 -0.580 - 3TET H50 125 1.316 2.918 -0.407 - 3TET H51 126 1.283 3.136 -0.365 - 3TET H52 127 1.416 3.392 -0.436 - 3TET H53 128 1.486 3.102 -0.230 - 3TET H54 129 1.402 3.257 -0.189 - 3TET H55 130 1.556 3.256 -0.283 - 3TET H56 131 1.630 2.714 -0.390 - 3TET H57 132 1.720 2.786 -0.179 - 4TET C67 133 1.224 3.353 -0.478 - 4TET O7 134 1.138 3.267 -0.479 - 4TET C68 135 1.180 3.497 -0.503 - 4TET C69 136 1.058 3.542 -0.449 - 4TET C70 137 1.012 3.677 -0.470 - 4TET C71 138 1.082 3.752 -0.566 - 4TET C72 139 1.027 3.880 -0.619 - 4TET C73 140 1.099 4.004 -0.607 - 4TET C74 141 1.037 4.125 -0.646 - 4TET C75 142 0.904 4.126 -0.694 - 4TET O8 143 0.865 4.249 -0.742 - 4TET C76 144 0.718 4.267 -0.762 - 4TET C77 145 0.839 4.004 -0.702 - 4TET C78 146 0.897 3.885 -0.663 - 4TET C79 147 1.246 4.015 -0.564 - 4TET C80 148 1.340 4.082 -0.641 - 4TET C81 149 1.480 4.070 -0.614 - 4TET C82 150 1.523 3.998 -0.504 - 4TET C83 151 1.430 3.935 -0.414 - 4TET C84 152 1.295 3.950 -0.452 - 4TET C85 153 1.473 3.863 -0.290 - 4TET N4 154 1.468 3.725 -0.326 - 4TET C86 155 1.397 3.881 -0.163 - 4TET C87 156 1.198 3.705 -0.625 - 4TET C88 157 1.251 3.581 -0.588 - 4TET H58 158 0.999 3.472 -0.391 - 4TET H59 159 0.928 3.728 -0.423 - 4TET H60 160 1.097 4.215 -0.661 - 4TET H61 161 0.660 4.248 -0.670 - 4TET H62 162 0.690 4.198 -0.842 - 4TET H63 163 0.700 4.370 -0.796 - 4TET H64 164 0.742 4.002 -0.750 - 4TET H65 165 0.843 3.792 -0.671 - 4TET H66 166 1.310 4.143 -0.725 - 4TET H67 167 1.552 4.129 -0.672 - 4TET H68 168 1.629 3.997 -0.481 - 4TET H69 169 1.224 3.908 -0.380 - 4TET H70 170 1.576 3.897 -0.279 - 4TET H71 171 1.381 3.699 -0.373 - 4TET H72 172 1.293 3.855 -0.185 - 4TET H73 173 1.394 3.985 -0.129 - 4TET H74 174 1.439 3.818 -0.084 - 4TET H75 175 1.257 3.766 -0.693 - 4TET H76 176 1.344 3.546 -0.631 - 5CAP C89 177 1.813 2.194 0.397 - 5CAP O9 178 1.765 2.327 0.433 - 5CAP H77 179 1.728 2.145 0.349 - 5CAP H78 180 1.851 2.136 0.480 - 5CAP H79 181 1.893 2.211 0.322 - 6CAP C90 182 1.941 3.704 -0.299 - 6CAP C91 183 1.825 3.619 -0.351 - 6CAP C92 184 1.829 3.487 -0.279 - 6CAP C93 185 1.828 3.601 -0.499 - 6CAP O10 186 1.704 3.690 -0.323 - 6CAP C94 187 1.578 3.642 -0.355 - 6CAP O11 188 1.551 3.530 -0.401 - 6CAP H80 189 2.039 3.658 -0.311 - 6CAP H81 190 1.924 3.719 -0.191 - 6CAP H82 191 1.937 3.804 -0.343 - 6CAP H83 192 1.825 3.493 -0.170 - 6CAP H84 193 1.915 3.431 -0.314 - 6CAP H85 194 1.738 3.431 -0.305 - 6CAP H86 195 1.788 3.693 -0.542 - 6CAP H87 196 1.932 3.584 -0.531 - 6CAP H88 197 1.778 3.511 -0.536 - 4.36914 4.36914 4.36914 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256000.0 - 197 - 1TET C1 1 1.563 2.707 0.408 - 1TET O1 2 1.611 2.778 0.324 - 1TET C2 3 1.425 2.662 0.385 - 1TET C3 4 1.355 2.582 0.480 - 1TET C4 5 1.227 2.528 0.452 - 1TET C5 6 1.163 2.569 0.335 - 1TET C6 7 1.026 2.528 0.299 - 1TET C7 8 0.985 2.389 0.282 - 1TET C8 9 0.847 2.365 0.264 - 1TET C9 10 0.747 2.466 0.263 - 1TET O2 11 0.613 2.453 0.239 - 1TET C10 12 0.552 2.329 0.273 - 1TET C11 13 0.790 2.600 0.272 - 1TET C12 14 0.927 2.626 0.279 - 1TET C13 15 1.074 2.271 0.270 - 1TET C14 16 1.048 2.154 0.345 - 1TET C15 17 1.131 2.038 0.336 - 1TET C16 18 1.242 2.043 0.253 - 1TET C17 19 1.267 2.159 0.174 - 1TET C18 20 1.182 2.269 0.188 - 1TET C19 21 1.377 2.151 0.065 - 1TET N1 22 1.491 2.230 0.121 - 1TET C20 23 1.343 2.208 -0.066 - 1TET C21 24 1.225 2.653 0.245 - 1TET C22 25 1.357 2.698 0.264 - 1TET H1 26 1.403 2.554 0.573 - 1TET H2 27 1.181 2.460 0.524 - 1TET H3 28 0.810 2.267 0.233 - 1TET H4 29 0.589 2.287 0.368 - 1TET H5 30 0.574 2.256 0.194 - 1TET H6 31 0.444 2.340 0.281 - 1TET H7 32 0.728 2.684 0.247 - 1TET H8 33 0.962 2.729 0.271 - 1TET H9 34 0.966 2.144 0.416 - 1TET H10 35 1.106 1.945 0.386 - 1TET H11 36 1.302 1.953 0.242 - 1TET H12 37 1.204 2.362 0.139 - 1TET H13 38 1.407 2.046 0.062 - 1TET H14 39 1.461 2.300 0.189 - 1TET H15 40 1.428 2.182 -0.129 - 1TET H16 41 1.324 2.316 -0.064 - 1TET H17 42 1.250 2.160 -0.098 - 1TET H18 43 1.168 2.699 0.164 - 1TET H19 44 1.408 2.758 0.189 - 2TET C23 45 1.617 2.182 0.137 - 2TET O3 46 1.658 2.092 0.067 - 2TET C24 47 1.713 2.245 0.233 - 2TET C25 48 1.845 2.260 0.197 - 2TET C26 49 1.928 2.335 0.280 - 2TET C27 50 1.883 2.398 0.399 - 2TET C28 51 1.972 2.473 0.494 - 2TET C29 52 2.052 2.577 0.446 - 2TET C30 53 2.125 2.648 0.544 - 2TET C31 54 2.108 2.620 0.680 - 2TET O4 55 2.173 2.703 0.762 - 2TET C32 56 2.269 2.641 0.845 - 2TET C33 57 2.027 2.517 0.729 - 2TET C34 58 1.955 2.447 0.631 - 2TET C35 59 2.054 2.628 0.304 - 2TET C36 60 2.174 2.654 0.247 - 2TET C37 61 2.180 2.691 0.113 - 2TET C38 62 2.065 2.698 0.037 - 2TET C39 63 1.939 2.678 0.092 - 2TET C40 64 1.931 2.644 0.230 - 2TET C41 65 1.813 2.686 0.000 - 2TET N2 66 1.739 2.806 0.055 - 2TET C42 67 1.735 2.553 0.003 - 2TET C43 68 1.745 2.381 0.431 - 2TET C44 69 1.661 2.306 0.346 - 2TET H20 70 1.885 2.220 0.105 - 2TET H21 71 2.034 2.350 0.260 - 2TET H22 72 2.189 2.732 0.519 - 2TET H23 73 2.320 2.714 0.907 - 2TET H24 74 2.345 2.592 0.783 - 2TET H25 75 2.230 2.568 0.916 - 2TET H26 76 2.015 2.497 0.835 - 2TET H27 77 1.902 2.360 0.667 - 2TET H28 78 2.265 2.647 0.305 - 2TET H29 79 2.274 2.713 0.064 - 2TET H30 80 2.074 2.715 -0.069 - 2TET H31 81 1.835 2.637 0.279 - 2TET H32 82 1.836 2.705 -0.104 - 2TET H33 83 1.776 2.842 0.143 - 2TET H34 84 1.793 2.474 -0.046 - 2TET H35 85 1.640 2.571 -0.050 - 2TET H36 86 1.709 2.521 0.105 - 2TET H37 87 1.705 2.434 0.517 - 2TET H38 88 1.553 2.307 0.362 - 3TET C45 89 1.618 2.850 -0.000 - 3TET O5 90 1.575 2.793 -0.102 - 3TET C46 91 1.552 2.976 0.050 - 3TET C47 92 1.422 3.016 0.005 - 3TET C48 93 1.368 3.127 0.070 - 3TET C49 94 1.437 3.205 0.168 - 3TET C50 95 1.371 3.323 0.231 - 3TET C51 96 1.304 3.423 0.160 - 3TET C52 97 1.242 3.525 0.229 - 3TET C53 98 1.247 3.540 0.365 - 3TET O6 99 1.181 3.645 0.415 - 3TET C54 100 1.211 3.690 0.551 - 3TET C55 101 1.318 3.436 0.437 - 3TET C56 102 1.381 3.333 0.367 - 3TET C57 103 1.280 3.420 0.011 - 3TET C58 104 1.151 3.433 -0.047 - 3TET C59 105 1.131 3.444 -0.185 - 3TET C60 106 1.238 3.413 -0.275 - 3TET C61 107 1.372 3.399 -0.222 - 3TET C62 108 1.388 3.397 -0.082 - 3TET C63 109 1.487 3.361 -0.321 - 3TET N3 110 1.509 3.452 -0.445 - 3TET C64 111 1.475 3.214 -0.374 - 3TET C65 112 1.562 3.163 0.205 - 3TET C66 113 1.623 3.052 0.146 - 3TET H39 114 1.367 2.955 -0.066 - 3TET H40 115 1.266 3.150 0.043 - 3TET H41 116 1.188 3.598 0.172 - 3TET H42 117 1.185 3.604 0.614 - 3TET H43 118 1.145 3.772 0.581 - 3TET H44 119 1.315 3.721 0.559 - 3TET H45 120 1.340 3.432 0.544 - 3TET H46 121 1.434 3.256 0.422 - 3TET H47 122 1.065 3.443 0.019 - 3TET H48 123 1.032 3.453 -0.228 - 3TET H49 124 1.219 3.394 -0.380 - 3TET H50 125 1.490 3.384 -0.051 - 3TET H51 126 1.580 3.375 -0.266 - 3TET H52 127 1.428 3.475 -0.504 - 3TET H53 128 1.541 3.199 -0.459 - 3TET H54 129 1.374 3.197 -0.412 - 3TET H55 130 1.501 3.148 -0.290 - 3TET H56 131 1.617 3.214 0.284 - 3TET H57 132 1.718 3.017 0.183 - 4TET C67 133 1.632 3.468 -0.508 - 4TET O7 134 1.739 3.427 -0.463 - 4TET C68 135 1.646 3.553 -0.625 - 4TET C69 136 1.748 3.543 -0.720 - 4TET C70 137 1.775 3.636 -0.823 - 4TET C71 138 1.686 3.739 -0.839 - 4TET C72 139 1.715 3.837 -0.950 - 4TET C73 140 1.615 3.883 -1.047 - 4TET C74 141 1.659 3.982 -1.139 - 4TET C75 142 1.793 4.032 -1.142 - 4TET O8 143 1.823 4.128 -1.237 - 4TET C76 144 1.951 4.118 -1.297 - 4TET C77 145 1.882 3.984 -1.051 - 4TET C78 146 1.843 3.890 -0.954 - 4TET C79 147 1.477 3.832 -1.057 - 4TET C80 148 1.379 3.926 -1.092 - 4TET C81 149 1.248 3.888 -1.107 - 4TET C82 150 1.210 3.754 -1.084 - 4TET C83 151 1.308 3.660 -1.049 - 4TET C84 152 1.445 3.697 -1.036 - 4TET C85 153 1.272 3.517 -1.030 - 4TET N4 154 1.313 3.491 -0.896 - 4TET C86 155 1.347 3.440 -1.136 - 4TET C87 156 1.567 3.740 -0.757 - 4TET C88 157 1.554 3.653 -0.651 - 4TET H58 158 1.830 3.473 -0.704 - 4TET H59 159 1.868 3.621 -0.879 - 4TET H60 160 1.593 4.023 -1.215 - 4TET H61 161 1.982 4.218 -1.327 - 4TET H62 162 1.948 4.050 -1.382 - 4TET H63 163 2.036 4.080 -1.238 - 4TET H64 164 1.984 4.020 -1.049 - 4TET H65 165 1.920 3.852 -0.886 - 4TET H66 166 1.399 4.031 -1.110 - 4TET H67 167 1.168 3.957 -1.130 - 4TET H68 168 1.106 3.722 -1.093 - 4TET H69 169 1.530 3.630 -1.023 - 4TET H70 170 1.164 3.503 -1.038 - 4TET H71 171 1.395 3.541 -0.862 - 4TET H72 172 1.456 3.446 -1.124 - 4TET H73 173 1.319 3.473 -1.236 - 4TET H74 174 1.326 3.334 -1.122 - 4TET H75 175 1.488 3.813 -0.775 - 4TET H76 176 1.466 3.662 -0.589 - 5CAP C89 177 1.733 2.744 0.562 - 5CAP O9 178 1.616 2.670 0.527 - 5CAP H77 179 1.787 2.688 0.639 - 5CAP H78 180 1.708 2.839 0.609 - 5CAP H79 181 1.806 2.754 0.482 - 6CAP C90 182 1.091 3.255 -0.627 - 6CAP C91 183 1.025 3.375 -0.699 - 6CAP C92 184 0.996 3.494 -0.609 - 6CAP C93 185 0.897 3.324 -0.779 - 6CAP O10 186 1.111 3.410 -0.812 - 6CAP C94 187 1.232 3.457 -0.794 - 6CAP O11 188 1.291 3.473 -0.691 - 6CAP H80 189 1.129 3.190 -0.705 - 6CAP H81 190 1.015 3.196 -0.576 - 6CAP H82 191 1.180 3.281 -0.568 - 6CAP H83 192 0.960 3.582 -0.663 - 6CAP H84 193 1.080 3.531 -0.550 - 6CAP H85 194 0.917 3.465 -0.539 - 6CAP H86 195 0.854 3.408 -0.835 - 6CAP H87 196 0.931 3.245 -0.847 - 6CAP H88 197 0.834 3.283 -0.699 - 4.36631 4.36631 4.36631 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258000.0 - 197 - 1TET C1 1 1.409 2.753 0.406 - 1TET O1 2 1.405 2.792 0.288 - 1TET C2 3 1.316 2.650 0.461 - 1TET C3 4 1.305 2.622 0.602 - 1TET C4 5 1.216 2.526 0.649 - 1TET C5 6 1.136 2.455 0.555 - 1TET C6 7 1.036 2.358 0.603 - 1TET C7 8 1.064 2.247 0.691 - 1TET C8 9 0.957 2.160 0.733 - 1TET C9 10 0.824 2.171 0.700 - 1TET O2 11 0.729 2.086 0.758 - 1TET C10 12 0.595 2.098 0.705 - 1TET C11 13 0.799 2.278 0.608 - 1TET C12 14 0.900 2.359 0.553 - 1TET C13 15 1.199 2.212 0.741 - 1TET C14 16 1.228 2.189 0.877 - 1TET C15 17 1.341 2.120 0.920 - 1TET C16 18 1.435 2.076 0.822 - 1TET C17 19 1.411 2.093 0.683 - 1TET C18 20 1.298 2.173 0.645 - 1TET C19 21 1.506 2.049 0.583 - 1TET N1 22 1.556 2.176 0.526 - 1TET C20 23 1.439 1.959 0.478 - 1TET C21 24 1.145 2.476 0.418 - 1TET C22 25 1.237 2.573 0.368 - 1TET H1 26 1.364 2.672 0.678 - 1TET H2 27 1.213 2.500 0.754 - 1TET H3 28 0.982 2.078 0.800 - 1TET H4 29 0.530 2.026 0.755 - 1TET H5 30 0.590 2.086 0.596 - 1TET H6 31 0.564 2.199 0.730 - 1TET H7 32 0.696 2.288 0.579 - 1TET H8 33 0.871 2.426 0.473 - 1TET H9 34 1.151 2.211 0.949 - 1TET H10 35 1.354 2.101 1.027 - 1TET H11 36 1.529 2.029 0.848 - 1TET H12 37 1.279 2.194 0.541 - 1TET H13 38 1.586 1.989 0.628 - 1TET H14 39 1.514 2.262 0.562 - 1TET H15 40 1.356 2.014 0.430 - 1TET H16 41 1.415 1.862 0.522 - 1TET H17 42 1.513 1.933 0.402 - 1TET H18 43 1.086 2.414 0.352 - 1TET H19 44 1.253 2.594 0.263 - 2TET C23 45 1.680 2.196 0.466 - 2TET O3 46 1.746 2.092 0.442 - 2TET C24 47 1.731 2.332 0.453 - 2TET C25 48 1.838 2.361 0.367 - 2TET C26 49 1.882 2.491 0.353 - 2TET C27 50 1.835 2.593 0.432 - 2TET C28 51 1.898 2.737 0.416 - 2TET C29 52 1.925 2.797 0.288 - 2TET C30 53 2.003 2.914 0.286 - 2TET C31 54 2.054 2.968 0.399 - 2TET O4 55 2.139 3.074 0.383 - 2TET C32 56 2.195 3.135 0.499 - 2TET C33 57 2.023 2.915 0.521 - 2TET C34 58 1.946 2.804 0.535 - 2TET C35 59 1.882 2.733 0.164 - 2TET C36 60 1.972 2.722 0.055 - 2TET C37 61 1.920 2.671 -0.069 - 2TET C38 62 1.790 2.631 -0.085 - 2TET C39 63 1.701 2.648 0.020 - 2TET C40 64 1.744 2.701 0.143 - 2TET C41 65 1.555 2.611 -0.001 - 2TET N2 66 1.471 2.729 0.008 - 2TET C42 67 1.516 2.509 0.111 - 2TET C43 68 1.729 2.565 0.512 - 2TET C44 69 1.676 2.439 0.532 - 2TET H20 70 1.880 2.282 0.305 - 2TET H21 71 1.970 2.507 0.290 - 2TET H22 72 2.028 2.962 0.192 - 2TET H23 73 2.277 3.199 0.464 - 2TET H24 74 2.247 3.065 0.566 - 2TET H25 75 2.129 3.191 0.565 - 2TET H26 76 2.045 2.959 0.618 - 2TET H27 77 1.928 2.771 0.636 - 2TET H28 78 2.078 2.746 0.061 - 2TET H29 79 1.986 2.653 -0.153 - 2TET H30 80 1.764 2.603 -0.187 - 2TET H31 81 1.670 2.712 0.221 - 2TET H32 82 1.536 2.558 -0.095 - 2TET H33 83 1.441 2.762 0.098 - 2TET H34 84 1.589 2.428 0.114 - 2TET H35 85 1.420 2.468 0.078 - 2TET H36 86 1.509 2.564 0.204 - 2TET H37 87 1.671 2.643 0.561 - 2TET H38 88 1.586 2.421 0.591 - 3TET C45 89 1.411 2.784 -0.100 - 3TET O5 90 1.445 2.746 -0.211 - 3TET C46 91 1.318 2.898 -0.099 - 3TET C47 92 1.224 2.916 -0.210 - 3TET C48 93 1.129 3.020 -0.198 - 3TET C49 94 1.137 3.115 -0.095 - 3TET C50 95 1.037 3.228 -0.092 - 3TET C51 96 0.998 3.307 -0.203 - 3TET C52 97 0.895 3.397 -0.182 - 3TET C53 98 0.833 3.422 -0.060 - 3TET O6 99 0.740 3.525 -0.054 - 3TET C54 100 0.631 3.499 0.030 - 3TET C55 101 0.881 3.350 0.050 - 3TET C56 102 0.976 3.252 0.030 - 3TET C57 103 1.066 3.304 -0.329 - 3TET C58 104 0.997 3.288 -0.449 - 3TET C59 105 1.067 3.283 -0.568 - 3TET C60 106 1.206 3.297 -0.573 - 3TET C61 107 1.275 3.297 -0.451 - 3TET C62 108 1.204 3.306 -0.328 - 3TET C63 109 1.427 3.304 -0.446 - 3TET N3 110 1.475 3.427 -0.521 - 3TET C64 111 1.491 3.189 -0.511 - 3TET C65 112 1.235 3.101 0.000 - 3TET C66 113 1.321 2.991 0.009 - 3TET H39 114 1.227 2.844 -0.291 - 3TET H40 115 1.062 3.032 -0.282 - 3TET H41 116 0.853 3.455 -0.263 - 3TET H42 117 0.605 3.393 0.043 - 3TET H43 118 0.546 3.559 0.001 - 3TET H44 119 0.658 3.533 0.131 - 3TET H45 120 0.837 3.375 0.146 - 3TET H46 121 1.001 3.196 0.120 - 3TET H47 122 0.889 3.277 -0.444 - 3TET H48 123 1.010 3.252 -0.654 - 3TET H49 124 1.254 3.307 -0.670 - 3TET H50 125 1.251 3.308 -0.231 - 3TET H51 126 1.462 3.307 -0.343 - 3TET H52 127 1.504 3.411 -0.617 - 3TET H53 128 1.466 3.097 -0.458 - 3TET H54 129 1.599 3.206 -0.518 - 3TET H55 130 1.462 3.183 -0.616 - 3TET H56 131 1.240 3.178 0.077 - 3TET H57 132 1.390 2.988 0.093 - 4TET C67 133 1.475 3.557 -0.476 - 4TET O7 134 1.461 3.584 -0.360 - 4TET C68 135 1.514 3.654 -0.574 - 4TET C69 136 1.582 3.769 -0.533 - 4TET C70 137 1.627 3.865 -0.623 - 4TET C71 138 1.599 3.858 -0.760 - 4TET C72 139 1.630 3.971 -0.850 - 4TET C73 140 1.718 3.957 -0.963 - 4TET C74 141 1.743 4.078 -1.041 - 4TET C75 142 1.700 4.203 -1.007 - 4TET O8 143 1.747 4.305 -1.085 - 4TET C76 144 1.661 4.417 -1.104 - 4TET C77 145 1.623 4.215 -0.894 - 4TET C78 146 1.585 4.097 -0.814 - 4TET C79 147 1.777 3.830 -1.020 - 4TET C80 148 1.795 3.807 -1.160 - 4TET C81 149 1.839 3.682 -1.207 - 4TET C82 150 1.881 3.583 -1.113 - 4TET C83 151 1.869 3.607 -0.971 - 4TET C84 152 1.826 3.733 -0.928 - 4TET C85 153 1.903 3.493 -0.873 - 4TET N4 154 1.784 3.455 -0.793 - 4TET C86 155 2.027 3.536 -0.796 - 4TET C87 156 1.536 3.740 -0.805 - 4TET C88 157 1.496 3.640 -0.711 - 4TET H58 158 1.605 3.772 -0.427 - 4TET H59 159 1.682 3.955 -0.597 - 4TET H60 160 1.798 4.063 -1.133 - 4TET H61 161 1.628 4.470 -1.013 - 4TET H62 162 1.579 4.383 -1.169 - 4TET H63 163 1.715 4.493 -1.161 - 4TET H64 164 1.593 4.310 -0.849 - 4TET H65 165 1.527 4.110 -0.724 - 4TET H66 166 1.772 3.881 -1.235 - 4TET H67 167 1.837 3.650 -1.311 - 4TET H68 168 1.913 3.488 -1.155 - 4TET H69 169 1.822 3.754 -0.821 - 4TET H70 170 1.932 3.403 -0.927 - 4TET H71 171 1.776 3.480 -0.695 - 4TET H72 172 2.048 3.461 -0.721 - 4TET H73 173 2.015 3.634 -0.746 - 4TET H74 174 2.115 3.544 -0.861 - 4TET H75 175 1.505 3.735 -0.908 - 4TET H76 176 1.446 3.556 -0.757 - 5CAP C89 177 1.568 2.916 0.451 - 5CAP O9 178 1.504 2.797 0.498 - 5CAP H77 179 1.489 2.992 0.450 - 5CAP H78 180 1.619 2.902 0.355 - 5CAP H79 181 1.642 2.944 0.527 - 6CAP C90 182 1.525 3.167 -1.005 - 6CAP C91 183 1.579 3.306 -1.050 - 6CAP C92 184 1.466 3.405 -1.037 - 6CAP C93 185 1.618 3.293 -1.196 - 6CAP O10 186 1.690 3.359 -0.981 - 6CAP C94 187 1.683 3.382 -0.848 - 6CAP O11 188 1.587 3.358 -0.775 - 6CAP H80 189 1.603 3.091 -1.017 - 6CAP H81 190 1.443 3.135 -1.069 - 6CAP H82 191 1.496 3.166 -0.900 - 6CAP H83 192 1.508 3.505 -1.047 - 6CAP H84 193 1.410 3.407 -0.943 - 6CAP H85 194 1.386 3.395 -1.111 - 6CAP H86 195 1.641 3.391 -1.238 - 6CAP H87 196 1.708 3.231 -1.205 - 6CAP H88 197 1.537 3.247 -1.252 - 4.34680 4.34680 4.34680 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266000.0 - 197 - 1TET C1 1 1.097 3.720 0.437 - 1TET O1 2 1.047 3.821 0.391 - 1TET C2 3 1.057 3.586 0.383 - 1TET C3 4 0.935 3.572 0.313 - 1TET C4 5 0.892 3.447 0.269 - 1TET C5 6 0.978 3.333 0.292 - 1TET C6 7 0.935 3.204 0.244 - 1TET C7 8 0.911 3.175 0.108 - 1TET C8 9 0.886 3.044 0.069 - 1TET C9 10 0.877 2.940 0.161 - 1TET O2 11 0.851 2.816 0.111 - 1TET C10 12 0.834 2.704 0.194 - 1TET C11 13 0.893 2.967 0.297 - 1TET C12 14 0.916 3.096 0.337 - 1TET C13 15 0.934 3.274 0.012 - 1TET C14 16 0.844 3.301 -0.088 - 1TET C15 17 0.864 3.401 -0.183 - 1TET C16 18 0.983 3.477 -0.185 - 1TET C17 19 1.076 3.445 -0.089 - 1TET C18 20 1.058 3.339 0.001 - 1TET C19 21 1.203 3.528 -0.087 - 1TET N1 22 1.325 3.445 -0.086 - 1TET C20 23 1.213 3.603 0.042 - 1TET C21 24 1.093 3.342 0.364 - 1TET C22 25 1.134 3.467 0.411 - 1TET H1 26 0.884 3.665 0.289 - 1TET H2 27 0.800 3.432 0.211 - 1TET H3 28 0.873 3.024 -0.037 - 1TET H4 29 0.933 2.695 0.240 - 1TET H5 30 0.799 2.617 0.135 - 1TET H6 31 0.763 2.728 0.274 - 1TET H7 32 0.895 2.891 0.375 - 1TET H8 33 0.915 3.111 0.444 - 1TET H9 34 0.754 3.239 -0.092 - 1TET H10 35 0.792 3.430 -0.259 - 1TET H11 36 1.007 3.560 -0.253 - 1TET H12 37 1.134 3.321 0.076 - 1TET H13 38 1.213 3.601 -0.169 - 1TET H14 39 1.370 3.418 0.002 - 1TET H15 40 1.124 3.667 0.044 - 1TET H16 41 1.306 3.659 0.057 - 1TET H17 42 1.208 3.534 0.125 - 1TET H18 43 1.159 3.256 0.368 - 1TET H19 44 1.220 3.480 0.478 - 2TET C23 45 1.388 3.407 -0.200 - 2TET O3 46 1.345 3.437 -0.310 - 2TET C24 47 1.517 3.341 -0.193 - 2TET C25 48 1.623 3.394 -0.110 - 2TET C26 49 1.752 3.348 -0.119 - 2TET C27 50 1.792 3.259 -0.223 - 2TET C28 51 1.929 3.215 -0.244 - 2TET C29 52 2.003 3.234 -0.362 - 2TET C30 53 2.138 3.198 -0.367 - 2TET C31 54 2.203 3.131 -0.270 - 2TET O4 55 2.336 3.102 -0.267 - 2TET C32 56 2.384 3.020 -0.376 - 2TET C33 57 2.130 3.101 -0.155 - 2TET C34 58 1.995 3.154 -0.142 - 2TET C35 59 1.944 3.290 -0.478 - 2TET C36 60 1.890 3.421 -0.467 - 2TET C37 61 1.817 3.465 -0.575 - 2TET C38 62 1.795 3.393 -0.690 - 2TET C39 63 1.843 3.269 -0.699 - 2TET C40 64 1.924 3.218 -0.595 - 2TET C41 65 1.807 3.180 -0.816 - 2TET N2 66 1.718 3.074 -0.764 - 2TET C42 67 1.940 3.125 -0.876 - 2TET C43 68 1.690 3.201 -0.300 - 2TET C44 69 1.560 3.248 -0.289 - 2TET H20 70 1.609 3.470 -0.035 - 2TET H21 71 1.823 3.383 -0.044 - 2TET H22 72 2.188 3.219 -0.461 - 2TET H23 73 2.304 2.954 -0.411 - 2TET H24 74 2.468 2.960 -0.341 - 2TET H25 75 2.415 3.079 -0.464 - 2TET H26 76 2.173 3.040 -0.076 - 2TET H27 77 1.948 3.130 -0.046 - 2TET H28 78 1.894 3.489 -0.381 - 2TET H29 79 1.778 3.567 -0.572 - 2TET H30 80 1.723 3.421 -0.766 - 2TET H31 81 1.952 3.113 -0.605 - 2TET H32 82 1.755 3.248 -0.884 - 2TET H33 83 1.682 3.089 -0.670 - 2TET H34 84 1.978 3.048 -0.807 - 2TET H35 85 2.010 3.210 -0.879 - 2TET H36 86 1.920 3.081 -0.974 - 2TET H37 87 1.714 3.115 -0.363 - 2TET H38 88 1.484 3.215 -0.358 - 3TET C45 89 1.652 2.980 -0.844 - 3TET O5 90 1.671 2.976 -0.963 - 3TET C46 91 1.540 2.899 -0.778 - 3TET C47 92 1.481 2.791 -0.846 - 3TET C48 93 1.378 2.710 -0.791 - 3TET C49 94 1.321 2.748 -0.667 - 3TET C50 95 1.209 2.672 -0.607 - 3TET C51 96 1.199 2.534 -0.591 - 3TET C52 97 1.081 2.473 -0.544 - 3TET C53 98 0.971 2.547 -0.511 - 3TET O6 99 0.854 2.485 -0.467 - 3TET C54 100 0.767 2.549 -0.378 - 3TET C55 101 0.976 2.689 -0.523 - 3TET C56 102 1.095 2.746 -0.569 - 3TET C57 103 1.316 2.446 -0.625 - 3TET C58 104 1.301 2.334 -0.708 - 3TET C59 105 1.403 2.257 -0.746 - 3TET C60 106 1.530 2.277 -0.699 - 3TET C61 107 1.547 2.385 -0.608 - 3TET C62 108 1.437 2.466 -0.574 - 3TET C63 109 1.686 2.417 -0.554 - 3TET N3 110 1.670 2.404 -0.403 - 3TET C64 111 1.729 2.556 -0.595 - 3TET C65 112 1.375 2.859 -0.605 - 3TET C66 113 1.486 2.932 -0.656 - 3TET H39 114 1.520 2.751 -0.940 - 3TET H40 115 1.339 2.621 -0.840 - 3TET H41 116 1.087 2.365 -0.534 - 3TET H42 117 0.822 2.616 -0.312 - 3TET H43 118 0.711 2.476 -0.318 - 3TET H44 119 0.697 2.613 -0.432 - 3TET H45 120 0.894 2.756 -0.502 - 3TET H46 121 1.095 2.855 -0.581 - 3TET H47 122 1.201 2.310 -0.745 - 3TET H48 123 1.381 2.169 -0.806 - 3TET H49 124 1.606 2.208 -0.736 - 3TET H50 125 1.452 2.548 -0.504 - 3TET H51 126 1.756 2.342 -0.594 - 3TET H52 127 1.587 2.449 -0.365 - 3TET H53 128 1.683 2.633 -0.530 - 3TET H54 129 1.693 2.587 -0.695 - 3TET H55 130 1.839 2.560 -0.592 - 3TET H56 131 1.337 2.874 -0.504 - 3TET H57 132 1.520 3.015 -0.593 - 4TET C67 133 1.773 2.384 -0.319 - 4TET O7 134 1.879 2.349 -0.370 - 4TET C68 135 1.759 2.427 -0.174 - 4TET C69 136 1.645 2.493 -0.130 - 4TET C70 137 1.651 2.544 -0.002 - 4TET C71 138 1.752 2.515 0.089 - 4TET C72 139 1.741 2.551 0.228 - 4TET C73 140 1.697 2.689 0.266 - 4TET C74 141 1.689 2.717 0.406 - 4TET C75 142 1.736 2.632 0.508 - 4TET O8 143 1.742 2.670 0.637 - 4TET C76 144 1.698 2.802 0.677 - 4TET C77 145 1.778 2.506 0.477 - 4TET C78 146 1.782 2.469 0.338 - 4TET C79 147 1.667 2.796 0.174 - 4TET C80 148 1.761 2.841 0.080 - 4TET C81 149 1.726 2.957 0.006 - 4TET C82 150 1.607 3.019 0.024 - 4TET C83 151 1.511 2.969 0.107 - 4TET C84 152 1.545 2.858 0.185 - 4TET C85 153 1.382 3.051 0.127 - 4TET N4 154 1.390 3.141 0.242 - 4TET C86 155 1.255 2.963 0.130 - 4TET C87 156 1.866 2.449 0.044 - 4TET C88 157 1.867 2.408 -0.091 - 4TET H58 158 1.563 2.519 -0.197 - 4TET H59 159 1.567 2.601 0.039 - 4TET H60 160 1.663 2.818 0.433 - 4TET H61 161 1.686 2.798 0.786 - 4TET H62 162 1.601 2.822 0.631 - 4TET H63 163 1.767 2.882 0.649 - 4TET H64 164 1.820 2.433 0.545 - 4TET H65 165 1.812 2.371 0.303 - 4TET H66 166 1.855 2.790 0.062 - 4TET H67 167 1.790 2.983 -0.077 - 4TET H68 168 1.596 3.112 -0.030 - 4TET H69 169 1.467 2.833 0.257 - 4TET H70 170 1.377 3.116 0.039 - 4TET H71 171 1.415 3.095 0.329 - 4TET H72 172 1.242 2.915 0.032 - 4TET H73 173 1.170 3.025 0.158 - 4TET H74 174 1.265 2.891 0.213 - 4TET H75 175 1.950 2.432 0.111 - 4TET H76 176 1.949 2.348 -0.131 - 5CAP C89 177 1.244 3.847 0.590 - 5CAP O9 178 1.193 3.721 0.535 - 5CAP H77 179 1.337 3.831 0.646 - 5CAP H78 180 1.168 3.892 0.655 - 5CAP H79 181 1.267 3.914 0.507 - 6CAP C90 182 1.687 3.441 0.255 - 6CAP C91 183 1.575 3.434 0.356 - 6CAP C92 184 1.489 3.565 0.338 - 6CAP C93 185 1.628 3.433 0.495 - 6CAP O10 186 1.505 3.310 0.351 - 6CAP C94 187 1.444 3.266 0.234 - 6CAP O11 188 1.447 3.330 0.125 - 6CAP H80 189 1.762 3.509 0.294 - 6CAP H81 190 1.653 3.485 0.161 - 6CAP H82 191 1.729 3.343 0.234 - 6CAP H83 192 1.555 3.650 0.353 - 6CAP H84 193 1.409 3.563 0.413 - 6CAP H85 194 1.449 3.571 0.236 - 6CAP H86 195 1.674 3.531 0.519 - 6CAP H87 196 1.548 3.418 0.569 - 6CAP H88 197 1.698 3.352 0.517 - 4.38107 4.38107 4.38107 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280000.0 - 197 - 1TET C1 1 1.209 3.203 0.442 - 1TET O1 2 1.205 3.257 0.550 - 1TET C2 3 1.230 3.284 0.322 - 1TET C3 4 1.264 3.421 0.322 - 1TET C4 5 1.301 3.485 0.207 - 1TET C5 6 1.321 3.418 0.083 - 1TET C6 7 1.361 3.497 -0.034 - 1TET C7 8 1.469 3.584 -0.032 - 1TET C8 9 1.492 3.670 -0.138 - 1TET C9 10 1.403 3.675 -0.251 - 1TET O2 11 1.428 3.761 -0.357 - 1TET C10 12 1.421 3.896 -0.318 - 1TET C11 13 1.297 3.581 -0.252 - 1TET C12 14 1.283 3.491 -0.147 - 1TET C13 15 1.565 3.587 0.078 - 1TET C14 16 1.607 3.709 0.138 - 1TET C15 17 1.696 3.712 0.244 - 1TET C16 18 1.758 3.591 0.285 - 1TET C17 19 1.721 3.472 0.217 - 1TET C18 20 1.622 3.474 0.120 - 1TET C19 21 1.784 3.340 0.261 - 1TET N1 22 1.841 3.262 0.150 - 1TET C20 23 1.681 3.258 0.331 - 1TET C21 24 1.294 3.279 0.078 - 1TET C22 25 1.239 3.221 0.193 - 1TET H1 26 1.260 3.477 0.415 - 1TET H2 27 1.312 3.593 0.213 - 1TET H3 28 1.590 3.715 -0.138 - 1TET H4 29 1.490 3.948 -0.386 - 1TET H5 30 1.463 3.918 -0.220 - 1TET H6 31 1.317 3.931 -0.324 - 1TET H7 32 1.234 3.586 -0.341 - 1TET H8 33 1.200 3.422 -0.160 - 1TET H9 34 1.564 3.802 0.102 - 1TET H10 35 1.721 3.808 0.287 - 1TET H11 36 1.830 3.591 0.366 - 1TET H12 37 1.602 3.381 0.067 - 1TET H13 38 1.862 3.365 0.333 - 1TET H14 39 1.782 3.218 0.080 - 1TET H15 40 1.725 3.167 0.371 - 1TET H16 41 1.602 3.218 0.269 - 1TET H17 42 1.638 3.316 0.414 - 1TET H18 43 1.301 3.220 -0.013 - 1TET H19 44 1.210 3.119 0.174 - 2TET C23 45 1.969 3.213 0.154 - 2TET O3 46 2.045 3.238 0.248 - 2TET C24 47 2.018 3.129 0.039 - 2TET C25 48 2.121 3.040 0.067 - 2TET C26 49 2.183 2.973 -0.039 - 2TET C27 50 2.131 2.977 -0.167 - 2TET C28 51 2.196 2.898 -0.269 - 2TET C29 52 2.216 2.759 -0.269 - 2TET C30 53 2.287 2.694 -0.376 - 2TET C31 54 2.355 2.768 -0.472 - 2TET O4 55 2.445 2.704 -0.559 - 2TET C32 56 2.521 2.786 -0.640 - 2TET C33 57 2.328 2.903 -0.476 - 2TET C34 58 2.253 2.965 -0.378 - 2TET C35 59 2.147 2.673 -0.159 - 2TET C36 60 2.221 2.573 -0.093 - 2TET C37 61 2.151 2.483 -0.015 - 2TET C38 62 2.019 2.506 0.014 - 2TET C39 63 1.946 2.614 -0.043 - 2TET C40 64 2.013 2.696 -0.131 - 2TET C41 65 1.800 2.643 -0.003 - 2TET N2 66 1.722 2.673 -0.117 - 2TET C42 67 1.780 2.758 0.105 - 2TET C43 68 2.020 3.058 -0.191 - 2TET C44 69 1.960 3.139 -0.090 - 2TET H20 70 2.155 3.030 0.169 - 2TET H21 71 2.269 2.912 -0.018 - 2TET H22 72 2.302 2.587 -0.365 - 2TET H23 73 2.463 2.832 -0.721 - 2TET H24 74 2.601 2.724 -0.682 - 2TET H25 75 2.575 2.858 -0.578 - 2TET H26 76 2.362 2.965 -0.560 - 2TET H27 77 2.249 3.073 -0.375 - 2TET H28 78 2.326 2.566 -0.118 - 2TET H29 79 2.205 2.409 0.043 - 2TET H30 80 1.972 2.444 0.089 - 2TET H31 81 1.959 2.784 -0.166 - 2TET H32 82 1.763 2.550 0.042 - 2TET H33 83 1.772 2.697 -0.203 - 2TET H34 84 1.804 2.858 0.065 - 2TET H35 85 1.847 2.738 0.189 - 2TET H36 86 1.677 2.747 0.141 - 2TET H37 87 1.968 3.053 -0.286 - 2TET H38 88 1.871 3.201 -0.095 - 3TET C45 89 1.592 2.631 -0.135 - 3TET O5 90 1.534 2.589 -0.034 - 3TET C46 91 1.531 2.649 -0.262 - 3TET C47 92 1.601 2.702 -0.375 - 3TET C48 93 1.532 2.747 -0.479 - 3TET C49 94 1.396 2.740 -0.488 - 3TET C50 95 1.321 2.786 -0.610 - 3TET C51 96 1.333 2.922 -0.660 - 3TET C52 97 1.247 2.960 -0.767 - 3TET C53 98 1.149 2.878 -0.817 - 3TET O6 99 1.060 2.930 -0.909 - 3TET C54 100 1.026 2.838 -1.014 - 3TET C55 101 1.134 2.749 -0.760 - 3TET C56 102 1.220 2.705 -0.668 - 3TET C57 103 1.442 3.017 -0.619 - 3TET C58 104 1.530 3.074 -0.706 - 3TET C59 105 1.627 3.163 -0.662 - 3TET C60 106 1.645 3.191 -0.528 - 3TET C61 107 1.561 3.138 -0.436 - 3TET C62 108 1.454 3.059 -0.483 - 3TET C63 109 1.602 3.165 -0.299 - 3TET N3 110 1.523 3.084 -0.204 - 3TET C64 111 1.574 3.314 -0.262 - 3TET C65 112 1.318 2.685 -0.380 - 3TET C66 113 1.390 2.631 -0.269 - 3TET H39 114 1.705 2.731 -0.372 - 3TET H40 115 1.585 2.796 -0.560 - 3TET H41 116 1.255 3.054 -0.819 - 3TET H42 117 0.961 2.893 -1.084 - 3TET H43 118 0.965 2.755 -0.975 - 3TET H44 119 1.118 2.807 -1.063 - 3TET H45 120 1.060 2.679 -0.794 - 3TET H46 121 1.211 2.603 -0.634 - 3TET H47 122 1.532 3.051 -0.812 - 3TET H48 123 1.690 3.221 -0.729 - 3TET H49 124 1.728 3.252 -0.493 - 3TET H50 125 1.393 3.016 -0.404 - 3TET H51 126 1.708 3.143 -0.286 - 3TET H52 127 1.428 3.056 -0.229 - 3TET H53 128 1.469 3.338 -0.243 - 3TET H54 129 1.609 3.373 -0.349 - 3TET H55 130 1.635 3.341 -0.176 - 3TET H56 131 1.210 2.682 -0.387 - 3TET H57 132 1.338 2.593 -0.182 - 4TET C67 133 1.552 3.057 -0.072 - 4TET O7 134 1.652 3.110 -0.020 - 4TET C68 135 1.468 2.969 0.007 - 4TET C69 136 1.481 2.959 0.147 - 4TET C70 137 1.391 2.885 0.218 - 4TET C71 138 1.283 2.819 0.159 - 4TET C72 139 1.188 2.737 0.247 - 4TET C73 140 1.050 2.726 0.229 - 4TET C74 141 0.979 2.642 0.319 - 4TET C75 142 1.041 2.570 0.420 - 4TET O8 143 0.957 2.511 0.508 - 4TET C76 144 1.011 2.448 0.626 - 4TET C77 145 1.179 2.569 0.431 - 4TET C78 146 1.256 2.657 0.347 - 4TET C79 147 0.971 2.791 0.127 - 4TET C80 148 0.876 2.721 0.049 - 4TET C81 149 0.793 2.782 -0.045 - 4TET C82 150 0.813 2.915 -0.071 - 4TET C83 151 0.902 2.988 0.007 - 4TET C84 152 0.976 2.930 0.107 - 4TET C85 153 0.913 3.131 -0.031 - 4TET N4 154 1.056 3.148 -0.082 - 4TET C86 155 0.885 3.226 0.087 - 4TET C87 156 1.268 2.824 0.018 - 4TET C88 157 1.354 2.903 -0.057 - 4TET H58 158 1.554 3.012 0.208 - 4TET H59 159 1.388 2.881 0.326 - 4TET H60 160 0.871 2.632 0.307 - 4TET H61 161 0.931 2.454 0.701 - 4TET H62 162 1.095 2.498 0.676 - 4TET H63 163 1.045 2.348 0.600 - 4TET H64 164 1.237 2.517 0.506 - 4TET H65 165 1.363 2.667 0.359 - 4TET H66 166 0.879 2.613 0.056 - 4TET H67 167 0.727 2.723 -0.106 - 4TET H68 168 0.758 2.956 -0.155 - 4TET H69 169 1.046 2.980 0.172 - 4TET H70 170 0.842 3.152 -0.112 - 4TET H71 171 1.125 3.112 -0.018 - 4TET H72 172 0.787 3.215 0.135 - 4TET H73 173 0.896 3.331 0.059 - 4TET H74 174 0.953 3.212 0.171 - 4TET H75 175 1.181 2.766 -0.014 - 4TET H76 176 1.339 2.890 -0.164 - 5CAP C89 177 1.103 3.009 0.508 - 5CAP O9 178 1.194 3.070 0.422 - 5CAP H77 179 1.005 3.053 0.488 - 5CAP H78 180 1.124 3.020 0.615 - 5CAP H79 181 1.098 2.903 0.483 - 6CAP C90 182 0.853 3.085 -0.483 - 6CAP C91 183 0.997 3.078 -0.433 - 6CAP C92 184 1.082 3.167 -0.516 - 6CAP C93 185 1.029 2.926 -0.430 - 6CAP O10 186 0.977 3.130 -0.299 - 6CAP C94 187 1.083 3.129 -0.215 - 6CAP O11 188 1.201 3.122 -0.246 - 6CAP H80 189 0.843 3.019 -0.571 - 6CAP H81 190 0.825 3.189 -0.497 - 6CAP H82 191 0.787 3.041 -0.407 - 6CAP H83 192 1.184 3.150 -0.483 - 6CAP H84 193 1.058 3.273 -0.497 - 6CAP H85 194 1.080 3.142 -0.623 - 6CAP H86 195 0.955 2.884 -0.361 - 6CAP H87 196 1.022 2.881 -0.530 - 6CAP H88 197 1.130 2.917 -0.390 - 4.35104 4.35104 4.35104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286000.0 - 197 - 1TET C1 1 1.284 3.347 0.425 - 1TET O1 2 1.276 3.435 0.509 - 1TET C2 3 1.307 3.388 0.287 - 1TET C3 4 1.300 3.528 0.255 - 1TET C4 5 1.308 3.572 0.120 - 1TET C5 6 1.313 3.478 0.015 - 1TET C6 7 1.314 3.519 -0.126 - 1TET C7 8 1.419 3.587 -0.193 - 1TET C8 9 1.396 3.623 -0.326 - 1TET C9 10 1.279 3.606 -0.401 - 1TET O2 11 1.275 3.675 -0.515 - 1TET C10 12 1.203 3.609 -0.620 - 1TET C11 13 1.178 3.540 -0.329 - 1TET C12 14 1.199 3.491 -0.200 - 1TET C13 15 1.546 3.609 -0.127 - 1TET C14 16 1.599 3.745 -0.128 - 1TET C15 17 1.719 3.768 -0.061 - 1TET C16 18 1.789 3.671 0.012 - 1TET C17 19 1.736 3.541 0.016 - 1TET C18 20 1.617 3.508 -0.059 - 1TET C19 21 1.794 3.440 0.111 - 1TET N1 22 1.844 3.329 0.026 - 1TET C20 23 1.695 3.386 0.221 - 1TET C21 24 1.313 3.341 0.052 - 1TET C22 25 1.310 3.297 0.181 - 1TET H1 26 1.296 3.605 0.331 - 1TET H2 27 1.299 3.677 0.092 - 1TET H3 28 1.481 3.675 -0.370 - 1TET H4 29 1.128 3.540 -0.583 - 1TET H5 30 1.270 3.547 -0.683 - 1TET H6 31 1.156 3.683 -0.684 - 1TET H7 32 1.081 3.521 -0.374 - 1TET H8 33 1.112 3.442 -0.157 - 1TET H9 34 1.538 3.821 -0.176 - 1TET H10 35 1.761 3.869 -0.059 - 1TET H11 36 1.881 3.695 0.064 - 1TET H12 37 1.575 3.409 -0.050 - 1TET H13 38 1.885 3.478 0.160 - 1TET H14 39 1.782 3.292 -0.045 - 1TET H15 40 1.747 3.317 0.289 - 1TET H16 41 1.612 3.333 0.174 - 1TET H17 42 1.651 3.468 0.279 - 1TET H18 43 1.322 3.270 -0.030 - 1TET H19 44 1.308 3.191 0.207 - 2TET C23 45 1.948 3.248 0.070 - 2TET O3 46 2.003 3.267 0.176 - 2TET C24 47 2.000 3.139 -0.027 - 2TET C25 48 2.103 3.050 0.011 - 2TET C26 49 2.163 2.965 -0.079 - 2TET C27 50 2.124 2.967 -0.215 - 2TET C28 51 2.176 2.870 -0.315 - 2TET C29 52 2.196 2.733 -0.281 - 2TET C30 53 2.265 2.652 -0.373 - 2TET C31 54 2.310 2.693 -0.500 - 2TET O4 55 2.382 2.605 -0.579 - 2TET C32 56 2.500 2.649 -0.651 - 2TET C33 57 2.285 2.829 -0.532 - 2TET C34 58 2.227 2.913 -0.440 - 2TET C35 59 2.141 2.663 -0.166 - 2TET C36 60 2.209 2.555 -0.105 - 2TET C37 61 2.158 2.486 0.006 - 2TET C38 62 2.031 2.526 0.054 - 2TET C39 63 1.953 2.632 -0.004 - 2TET C40 64 2.012 2.695 -0.114 - 2TET C41 65 1.817 2.679 0.050 - 2TET N2 66 1.719 2.682 -0.055 - 2TET C42 67 1.839 2.817 0.105 - 2TET C43 68 2.022 3.054 -0.252 - 2TET C44 69 1.954 3.134 -0.162 - 2TET H20 70 2.136 3.052 0.114 - 2TET H21 71 2.247 2.901 -0.050 - 2TET H22 72 2.292 2.548 -0.354 - 2TET H23 73 2.578 2.679 -0.581 - 2TET H24 74 2.484 2.729 -0.723 - 2TET H25 75 2.542 2.568 -0.713 - 2TET H26 76 2.316 2.877 -0.624 - 2TET H27 77 2.225 3.020 -0.459 - 2TET H28 78 2.308 2.525 -0.138 - 2TET H29 79 2.200 2.398 0.054 - 2TET H30 80 1.993 2.482 0.147 - 2TET H31 81 1.957 2.766 -0.175 - 2TET H32 82 1.782 2.620 0.135 - 2TET H33 83 1.719 2.755 -0.128 - 2TET H34 84 1.926 2.812 0.171 - 2TET H35 85 1.749 2.862 0.151 - 2TET H36 86 1.865 2.882 0.022 - 2TET H37 87 1.990 3.054 -0.357 - 2TET H38 88 1.868 3.192 -0.192 - 3TET C45 89 1.611 2.592 -0.067 - 3TET O5 90 1.591 2.505 0.015 - 3TET C46 91 1.513 2.610 -0.172 - 3TET C47 92 1.563 2.615 -0.308 - 3TET C48 93 1.467 2.628 -0.411 - 3TET C49 94 1.329 2.639 -0.385 - 3TET C50 95 1.240 2.660 -0.501 - 3TET C51 96 1.259 2.757 -0.598 - 3TET C52 97 1.170 2.755 -0.709 - 3TET C53 98 1.067 2.658 -0.724 - 3TET O6 99 0.981 2.660 -0.831 - 3TET C54 100 1.003 2.753 -0.934 - 3TET C55 101 1.049 2.564 -0.623 - 3TET C56 102 1.130 2.564 -0.506 - 3TET C57 103 1.373 2.854 -0.592 - 3TET C58 104 1.451 2.877 -0.711 - 3TET C59 105 1.555 2.969 -0.716 - 3TET C60 106 1.566 3.060 -0.611 - 3TET C61 107 1.488 3.046 -0.496 - 3TET C62 108 1.395 2.941 -0.484 - 3TET C63 109 1.513 3.138 -0.373 - 3TET N3 110 1.473 3.076 -0.245 - 3TET C64 111 1.418 3.261 -0.391 - 3TET C65 112 1.284 2.631 -0.252 - 3TET C66 113 1.376 2.616 -0.145 - 3TET H39 114 1.669 2.617 -0.329 - 3TET H40 115 1.502 2.647 -0.512 - 3TET H41 116 1.188 2.835 -0.781 - 3TET H42 117 1.091 2.725 -0.993 - 3TET H43 118 1.007 2.855 -0.893 - 3TET H44 119 0.924 2.746 -1.009 - 3TET H45 120 0.967 2.493 -0.635 - 3TET H46 121 1.121 2.486 -0.431 - 3TET H47 122 1.439 2.815 -0.799 - 3TET H48 123 1.605 2.972 -0.812 - 3TET H49 124 1.645 3.135 -0.619 - 3TET H50 125 1.333 2.930 -0.395 - 3TET H51 126 1.615 3.176 -0.369 - 3TET H52 127 1.372 3.060 -0.239 - 3TET H53 128 1.417 3.320 -0.300 - 3TET H54 129 1.316 3.226 -0.413 - 3TET H55 130 1.449 3.329 -0.471 - 3TET H56 131 1.178 2.639 -0.230 - 3TET H57 132 1.349 2.621 -0.039 - 4TET C67 133 1.537 3.088 -0.125 - 4TET O7 134 1.627 3.171 -0.129 - 4TET C68 135 1.489 3.022 0.002 - 4TET C69 136 1.545 3.053 0.126 - 4TET C70 137 1.485 2.999 0.238 - 4TET C71 138 1.374 2.905 0.237 - 4TET C72 139 1.313 2.860 0.364 - 4TET C73 140 1.177 2.807 0.372 - 4TET C74 141 1.146 2.732 0.486 - 4TET C75 142 1.226 2.714 0.595 - 4TET O8 143 1.167 2.665 0.710 - 4TET C76 144 1.250 2.579 0.795 - 4TET C77 145 1.349 2.777 0.590 - 4TET C78 146 1.397 2.845 0.474 - 4TET C79 147 1.076 2.836 0.272 - 4TET C80 148 0.979 2.740 0.235 - 4TET C81 149 0.879 2.766 0.141 - 4TET C82 150 0.878 2.889 0.082 - 4TET C83 151 0.970 2.993 0.123 - 4TET C84 152 1.064 2.964 0.219 - 4TET C85 153 0.962 3.136 0.065 - 4TET N4 154 1.081 3.132 -0.023 - 4TET C86 155 0.967 3.245 0.168 - 4TET C87 156 1.337 2.870 0.102 - 4TET C88 157 1.391 2.928 -0.011 - 4TET H58 158 1.618 3.133 0.125 - 4TET H59 159 1.519 3.025 0.338 - 4TET H60 160 1.043 2.700 0.497 - 4TET H61 161 1.190 2.498 0.837 - 4TET H62 162 1.292 2.630 0.881 - 4TET H63 163 1.337 2.533 0.747 - 4TET H64 164 1.421 2.770 0.671 - 4TET H65 165 1.502 2.872 0.475 - 4TET H66 166 0.980 2.641 0.279 - 4TET H67 167 0.805 2.690 0.119 - 4TET H68 168 0.802 2.906 0.006 - 4TET H69 169 1.130 3.039 0.259 - 4TET H70 170 0.876 3.151 -0.000 - 4TET H71 171 1.176 3.135 0.014 - 4TET H72 172 1.047 3.230 0.242 - 4TET H73 173 0.873 3.250 0.224 - 4TET H74 174 0.974 3.343 0.122 - 4TET H75 175 1.264 2.788 0.098 - 4TET H76 176 1.353 2.897 -0.108 - 5CAP C89 177 1.251 3.175 0.585 - 5CAP O9 178 1.286 3.214 0.453 - 5CAP H77 179 1.248 3.066 0.598 - 5CAP H78 180 1.154 3.218 0.612 - 5CAP H79 181 1.323 3.225 0.650 - 6CAP C90 182 0.793 3.106 -0.381 - 6CAP C91 183 0.944 3.103 -0.367 - 6CAP C92 184 0.990 3.240 -0.416 - 6CAP C93 185 1.001 2.988 -0.448 - 6CAP O10 186 0.954 3.095 -0.215 - 6CAP C94 187 1.074 3.098 -0.155 - 6CAP O11 188 1.183 3.071 -0.212 - 6CAP H80 189 0.769 3.093 -0.487 - 6CAP H81 190 0.751 3.201 -0.346 - 6CAP H82 191 0.753 3.018 -0.332 - 6CAP H83 192 0.941 3.319 -0.359 - 6CAP H84 193 0.976 3.263 -0.522 - 6CAP H85 194 1.096 3.249 -0.387 - 6CAP H86 195 0.993 2.890 -0.399 - 6CAP H87 196 0.957 2.972 -0.547 - 6CAP H88 197 1.108 3.007 -0.457 - 4.34210 4.34210 4.34210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288000.0 - 197 - 1TET C1 1 1.213 3.200 0.413 - 1TET O1 2 1.209 3.253 0.529 - 1TET C2 3 1.226 3.278 0.292 - 1TET C3 4 1.236 3.419 0.297 - 1TET C4 5 1.251 3.496 0.185 - 1TET C5 6 1.248 3.441 0.052 - 1TET C6 7 1.247 3.525 -0.077 - 1TET C7 8 1.339 3.632 -0.097 - 1TET C8 9 1.326 3.709 -0.214 - 1TET C9 10 1.228 3.686 -0.312 - 1TET O2 11 1.227 3.765 -0.423 - 1TET C10 12 1.174 3.719 -0.550 - 1TET C11 13 1.143 3.575 -0.293 - 1TET C12 14 1.157 3.496 -0.181 - 1TET C13 15 1.444 3.659 0.007 - 1TET C14 16 1.464 3.791 0.049 - 1TET C15 17 1.555 3.825 0.147 - 1TET C16 18 1.644 3.726 0.196 - 1TET C17 19 1.627 3.594 0.152 - 1TET C18 20 1.529 3.563 0.054 - 1TET C19 21 1.709 3.479 0.208 - 1TET N1 22 1.766 3.400 0.108 - 1TET C20 23 1.621 3.390 0.298 - 1TET C21 24 1.248 3.302 0.046 - 1TET C22 25 1.238 3.220 0.162 - 1TET H1 26 1.232 3.466 0.395 - 1TET H2 27 1.253 3.604 0.187 - 1TET H3 28 1.391 3.793 -0.233 - 1TET H4 29 1.173 3.611 -0.567 - 1TET H5 30 1.236 3.744 -0.636 - 1TET H6 31 1.072 3.757 -0.563 - 1TET H7 32 1.085 3.534 -0.376 - 1TET H8 33 1.087 3.413 -0.183 - 1TET H9 34 1.403 3.872 0.012 - 1TET H10 35 1.568 3.923 0.190 - 1TET H11 36 1.722 3.752 0.265 - 1TET H12 37 1.516 3.462 0.016 - 1TET H13 38 1.791 3.523 0.267 - 1TET H14 39 1.704 3.377 0.030 - 1TET H15 40 1.672 3.300 0.332 - 1TET H16 41 1.529 3.347 0.257 - 1TET H17 42 1.596 3.451 0.385 - 1TET H18 43 1.242 3.240 -0.043 - 1TET H19 44 1.244 3.112 0.148 - 2TET C23 45 1.882 3.322 0.114 - 2TET O3 46 1.938 3.338 0.220 - 2TET C24 47 1.944 3.236 0.012 - 2TET C25 48 2.062 3.158 0.037 - 2TET C26 49 2.121 3.079 -0.066 - 2TET C27 50 2.073 3.085 -0.198 - 2TET C28 51 2.147 3.012 -0.306 - 2TET C29 52 2.175 2.872 -0.312 - 2TET C30 53 2.238 2.822 -0.427 - 2TET C31 54 2.284 2.904 -0.528 - 2TET O4 55 2.359 2.841 -0.623 - 2TET C32 56 2.457 2.920 -0.699 - 2TET C33 57 2.262 3.046 -0.518 - 2TET C34 58 2.190 3.096 -0.406 - 2TET C35 59 2.132 2.778 -0.209 - 2TET C36 60 2.228 2.683 -0.164 - 2TET C37 61 2.193 2.580 -0.082 - 2TET C38 62 2.064 2.570 -0.037 - 2TET C39 63 1.970 2.669 -0.073 - 2TET C40 64 2.005 2.773 -0.163 - 2TET C41 65 1.832 2.643 -0.011 - 2TET N2 66 1.735 2.661 -0.121 - 2TET C42 67 1.809 2.752 0.092 - 2TET C43 68 1.958 3.161 -0.222 - 2TET C44 69 1.898 3.227 -0.118 - 2TET H20 70 2.115 3.157 0.132 - 2TET H21 71 2.210 3.021 -0.043 - 2TET H22 72 2.243 2.714 -0.440 - 2TET H23 73 2.510 2.987 -0.632 - 2TET H24 74 2.403 2.983 -0.771 - 2TET H25 75 2.525 2.858 -0.757 - 2TET H26 76 2.295 3.118 -0.592 - 2TET H27 77 2.172 3.202 -0.398 - 2TET H28 78 2.331 2.695 -0.194 - 2TET H29 79 2.269 2.517 -0.037 - 2TET H30 80 2.036 2.498 0.039 - 2TET H31 81 1.927 2.845 -0.186 - 2TET H32 82 1.831 2.546 0.039 - 2TET H33 83 1.766 2.722 -0.196 - 2TET H34 84 1.875 2.740 0.178 - 2TET H35 85 1.710 2.740 0.137 - 2TET H36 86 1.819 2.849 0.041 - 2TET H37 87 1.923 3.164 -0.324 - 2TET H38 88 1.808 3.284 -0.143 - 3TET C45 89 1.611 2.600 -0.127 - 3TET O5 90 1.571 2.530 -0.037 - 3TET C46 91 1.521 2.634 -0.235 - 3TET C47 92 1.576 2.676 -0.356 - 3TET C48 93 1.504 2.715 -0.468 - 3TET C49 94 1.362 2.717 -0.454 - 3TET C50 95 1.279 2.754 -0.567 - 3TET C51 96 1.308 2.863 -0.653 - 3TET C52 97 1.235 2.872 -0.775 - 3TET C53 98 1.140 2.775 -0.815 - 3TET O6 99 1.079 2.801 -0.935 - 3TET C54 100 1.053 2.685 -1.014 - 3TET C55 101 1.115 2.672 -0.728 - 3TET C56 102 1.173 2.666 -0.601 - 3TET C57 103 1.398 2.973 -0.623 - 3TET C58 104 1.487 3.021 -0.719 - 3TET C59 105 1.573 3.126 -0.695 - 3TET C60 106 1.576 3.185 -0.571 - 3TET C61 107 1.494 3.138 -0.469 - 3TET C62 108 1.403 3.036 -0.497 - 3TET C63 109 1.500 3.203 -0.336 - 3TET N3 110 1.480 3.107 -0.224 - 3TET C64 111 1.397 3.320 -0.329 - 3TET C65 112 1.304 2.680 -0.330 - 3TET C66 113 1.381 2.641 -0.224 - 3TET H39 114 1.684 2.680 -0.363 - 3TET H40 115 1.549 2.747 -0.561 - 3TET H41 116 1.247 2.956 -0.842 - 3TET H42 117 1.147 2.628 -1.012 - 3TET H43 118 1.027 2.706 -1.118 - 3TET H44 119 0.969 2.638 -0.961 - 3TET H45 120 1.051 2.590 -0.759 - 3TET H46 121 1.149 2.577 -0.544 - 3TET H47 122 1.484 2.971 -0.815 - 3TET H48 123 1.641 3.161 -0.772 - 3TET H49 124 1.637 3.272 -0.552 - 3TET H50 125 1.341 2.995 -0.417 - 3TET H51 126 1.601 3.247 -0.331 - 3TET H52 127 1.404 3.040 -0.237 - 3TET H53 128 1.416 3.381 -0.240 - 3TET H54 129 1.294 3.287 -0.320 - 3TET H55 130 1.413 3.382 -0.418 - 3TET H56 131 1.196 2.686 -0.321 - 3TET H57 132 1.341 2.619 -0.125 - 4TET C67 133 1.526 3.126 -0.094 - 4TET O7 134 1.591 3.228 -0.074 - 4TET C68 135 1.495 3.033 0.014 - 4TET C69 136 1.534 3.058 0.145 - 4TET C70 137 1.508 2.970 0.251 - 4TET C71 138 1.444 2.840 0.233 - 4TET C72 139 1.408 2.748 0.345 - 4TET C73 140 1.288 2.672 0.360 - 4TET C74 141 1.284 2.588 0.470 - 4TET C75 142 1.386 2.574 0.565 - 4TET O8 143 1.374 2.497 0.675 - 4TET C76 144 1.486 2.427 0.731 - 4TET C77 145 1.501 2.651 0.549 - 4TET C78 146 1.514 2.740 0.439 - 4TET C79 147 1.179 2.681 0.261 - 4TET C80 148 1.120 2.553 0.225 - 4TET C81 149 1.011 2.547 0.139 - 4TET C82 150 0.960 2.668 0.088 - 4TET C83 151 1.011 2.794 0.119 - 4TET C84 152 1.127 2.799 0.202 - 4TET C85 153 0.967 2.919 0.050 - 4TET N4 154 1.080 2.953 -0.029 - 4TET C86 155 0.927 3.022 0.151 - 4TET C87 156 1.415 2.815 0.096 - 4TET C88 157 1.439 2.905 -0.007 - 4TET H58 158 1.594 3.148 0.159 - 4TET H59 159 1.527 3.006 0.352 - 4TET H60 160 1.192 2.534 0.493 - 4TET H61 161 1.458 2.347 0.800 - 4TET H62 162 1.551 2.495 0.787 - 4TET H63 163 1.543 2.387 0.647 - 4TET H64 164 1.584 2.651 0.620 - 4TET H65 165 1.610 2.786 0.420 - 4TET H66 166 1.167 2.460 0.257 - 4TET H67 167 0.965 2.454 0.108 - 4TET H68 168 0.876 2.662 0.018 - 4TET H69 169 1.182 2.890 0.225 - 4TET H70 170 0.877 2.896 -0.007 - 4TET H71 171 1.169 2.921 0.009 - 4TET H72 172 0.917 3.123 0.111 - 4TET H73 173 1.001 3.025 0.232 - 4TET H74 174 0.827 2.995 0.188 - 4TET H75 175 1.383 2.713 0.076 - 4TET H76 176 1.405 2.866 -0.103 - 5CAP C89 177 1.198 2.989 0.519 - 5CAP O9 178 1.207 3.068 0.396 - 5CAP H77 179 1.097 2.993 0.559 - 5CAP H78 180 1.271 3.022 0.595 - 5CAP H79 181 1.233 2.887 0.501 - 6CAP C90 182 0.791 3.067 -0.395 - 6CAP C91 183 0.938 3.022 -0.369 - 6CAP C92 184 1.035 3.126 -0.428 - 6CAP C93 185 0.960 2.895 -0.436 - 6CAP O10 186 0.951 3.013 -0.228 - 6CAP C94 187 1.073 2.981 -0.165 - 6CAP O11 188 1.181 2.966 -0.223 - 6CAP H80 189 0.760 3.154 -0.336 - 6CAP H81 190 0.730 2.981 -0.369 - 6CAP H82 191 0.766 3.081 -0.501 - 6CAP H83 192 1.020 3.128 -0.537 - 6CAP H84 193 1.137 3.101 -0.400 - 6CAP H85 194 1.018 3.225 -0.384 - 6CAP H86 195 0.877 2.830 -0.404 - 6CAP H87 196 0.957 2.918 -0.543 - 6CAP H88 197 1.055 2.845 -0.418 - 4.36514 4.36514 4.36514 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292000.0 - 197 - 1TET C1 1 1.226 3.258 0.415 - 1TET O1 2 1.208 3.326 0.523 - 1TET C2 3 1.241 3.328 0.283 - 1TET C3 4 1.237 3.468 0.284 - 1TET C4 5 1.254 3.537 0.159 - 1TET C5 6 1.261 3.470 0.034 - 1TET C6 7 1.271 3.533 -0.096 - 1TET C7 8 1.379 3.615 -0.136 - 1TET C8 9 1.373 3.677 -0.263 - 1TET C9 10 1.271 3.645 -0.352 - 1TET O2 11 1.266 3.692 -0.481 - 1TET C10 12 1.390 3.726 -0.552 - 1TET C11 13 1.166 3.567 -0.306 - 1TET C12 14 1.169 3.511 -0.179 - 1TET C13 15 1.497 3.637 -0.045 - 1TET C14 16 1.554 3.765 -0.037 - 1TET C15 17 1.666 3.795 0.049 - 1TET C16 18 1.716 3.685 0.122 - 1TET C17 19 1.659 3.552 0.118 - 1TET C18 20 1.557 3.535 0.026 - 1TET C19 21 1.717 3.440 0.205 - 1TET N1 22 1.774 3.336 0.113 - 1TET C20 23 1.617 3.373 0.302 - 1TET C21 24 1.263 3.326 0.043 - 1TET C22 25 1.251 3.256 0.161 - 1TET H1 26 1.212 3.530 0.370 - 1TET H2 27 1.254 3.644 0.138 - 1TET H3 28 1.447 3.750 -0.296 - 1TET H4 29 1.468 3.651 -0.540 - 1TET H5 30 1.415 3.829 -0.526 - 1TET H6 31 1.364 3.725 -0.658 - 1TET H7 32 1.077 3.551 -0.368 - 1TET H8 33 1.090 3.447 -0.144 - 1TET H9 34 1.504 3.841 -0.096 - 1TET H10 35 1.719 3.890 0.051 - 1TET H11 36 1.801 3.699 0.188 - 1TET H12 37 1.526 3.433 0.004 - 1TET H13 38 1.794 3.488 0.265 - 1TET H14 39 1.718 3.299 0.035 - 1TET H15 40 1.583 3.440 0.381 - 1TET H16 41 1.664 3.288 0.352 - 1TET H17 42 1.532 3.333 0.244 - 1TET H18 43 1.271 3.269 -0.049 - 1TET H19 44 1.262 3.148 0.152 - 2TET C23 45 1.899 3.276 0.131 - 2TET O3 46 1.973 3.322 0.214 - 2TET C24 47 1.966 3.184 0.034 - 2TET C25 48 2.062 3.091 0.080 - 2TET C26 49 2.127 3.002 -0.013 - 2TET C27 50 2.097 3.013 -0.150 - 2TET C28 51 2.174 2.942 -0.254 - 2TET C29 52 2.198 2.802 -0.257 - 2TET C30 53 2.274 2.743 -0.359 - 2TET C31 54 2.329 2.829 -0.465 - 2TET O4 55 2.414 2.769 -0.560 - 2TET C32 56 2.462 2.859 -0.662 - 2TET C33 57 2.299 2.968 -0.465 - 2TET C34 58 2.227 3.023 -0.359 - 2TET C35 59 2.135 2.700 -0.171 - 2TET C36 60 2.205 2.591 -0.119 - 2TET C37 61 2.146 2.494 -0.038 - 2TET C38 62 2.009 2.513 0.005 - 2TET C39 63 1.942 2.622 -0.045 - 2TET C40 64 2.001 2.717 -0.130 - 2TET C41 65 1.799 2.656 0.006 - 2TET N2 66 1.713 2.677 -0.107 - 2TET C42 67 1.786 2.772 0.098 - 2TET C43 68 2.005 3.105 -0.193 - 2TET C44 69 1.939 3.187 -0.102 - 2TET H20 70 2.090 3.090 0.185 - 2TET H21 71 2.204 2.935 0.024 - 2TET H22 72 2.290 2.637 -0.369 - 2TET H23 73 2.521 2.813 -0.741 - 2TET H24 74 2.522 2.940 -0.619 - 2TET H25 75 2.371 2.890 -0.716 - 2TET H26 76 2.329 3.031 -0.549 - 2TET H27 77 2.218 3.131 -0.357 - 2TET H28 78 2.312 2.590 -0.139 - 2TET H29 79 2.204 2.414 0.005 - 2TET H30 80 1.964 2.440 0.071 - 2TET H31 81 1.936 2.799 -0.162 - 2TET H32 82 1.756 2.570 0.060 - 2TET H33 83 1.735 2.761 -0.162 - 2TET H34 84 1.684 2.783 0.138 - 2TET H35 85 1.819 2.867 0.056 - 2TET H36 86 1.853 2.748 0.181 - 2TET H37 87 1.975 3.118 -0.297 - 2TET H38 88 1.866 3.258 -0.141 - 3TET C45 89 1.603 2.605 -0.142 - 3TET O5 90 1.576 2.507 -0.073 - 3TET C46 91 1.515 2.641 -0.253 - 3TET C47 92 1.571 2.713 -0.359 - 3TET C48 93 1.489 2.740 -0.472 - 3TET C49 94 1.354 2.697 -0.471 - 3TET C50 95 1.267 2.737 -0.595 - 3TET C51 96 1.276 2.855 -0.674 - 3TET C52 97 1.186 2.870 -0.783 - 3TET C53 98 1.094 2.772 -0.826 - 3TET O6 99 1.025 2.795 -0.941 - 3TET C54 100 0.940 2.688 -0.991 - 3TET C55 101 1.076 2.662 -0.737 - 3TET C56 102 1.164 2.644 -0.633 - 3TET C57 103 1.371 2.966 -0.650 - 3TET C58 104 1.451 3.011 -0.756 - 3TET C59 105 1.556 3.101 -0.734 - 3TET C60 106 1.577 3.147 -0.602 - 3TET C61 107 1.501 3.104 -0.494 - 3TET C62 108 1.392 3.015 -0.520 - 3TET C63 109 1.531 3.166 -0.356 - 3TET N3 110 1.490 3.070 -0.255 - 3TET C64 111 1.453 3.292 -0.332 - 3TET C65 112 1.303 2.625 -0.367 - 3TET C66 113 1.386 2.593 -0.260 - 3TET H39 114 1.676 2.738 -0.354 - 3TET H40 115 1.530 2.793 -0.557 - 3TET H41 116 1.194 2.953 -0.852 - 3TET H42 117 0.901 2.715 -1.090 - 3TET H43 118 0.859 2.666 -0.922 - 3TET H44 119 1.004 2.601 -1.006 - 3TET H45 120 0.996 2.592 -0.755 - 3TET H46 121 1.155 2.554 -0.574 - 3TET H47 122 1.444 2.973 -0.857 - 3TET H48 123 1.618 3.137 -0.816 - 3TET H49 124 1.654 3.221 -0.584 - 3TET H50 125 1.338 2.967 -0.439 - 3TET H51 126 1.636 3.193 -0.346 - 3TET H52 127 1.393 3.035 -0.249 - 3TET H53 128 1.346 3.270 -0.320 - 3TET H54 129 1.452 3.359 -0.418 - 3TET H55 130 1.485 3.354 -0.248 - 3TET H56 131 1.199 2.597 -0.361 - 3TET H57 132 1.347 2.536 -0.176 - 4TET C67 133 1.547 3.084 -0.128 - 4TET O7 134 1.624 3.180 -0.106 - 4TET C68 135 1.503 2.999 -0.013 - 4TET C69 136 1.535 3.047 0.115 - 4TET C70 137 1.496 2.970 0.226 - 4TET C71 138 1.420 2.851 0.208 - 4TET C72 139 1.375 2.777 0.326 - 4TET C73 140 1.250 2.720 0.354 - 4TET C74 141 1.231 2.658 0.481 - 4TET C75 142 1.328 2.652 0.579 - 4TET O8 143 1.299 2.585 0.695 - 4TET C76 144 1.413 2.557 0.778 - 4TET C77 145 1.454 2.697 0.544 - 4TET C78 146 1.478 2.755 0.421 - 4TET C79 147 1.129 2.725 0.271 - 4TET C80 148 1.040 2.619 0.270 - 4TET C81 149 0.918 2.636 0.198 - 4TET C82 150 0.892 2.752 0.122 - 4TET C83 151 0.983 2.857 0.124 - 4TET C84 152 1.097 2.845 0.199 - 4TET C85 153 0.954 2.980 0.039 - 4TET N4 154 1.073 3.010 -0.032 - 4TET C86 155 0.918 3.105 0.132 - 4TET C87 156 1.388 2.808 0.083 - 4TET C88 157 1.432 2.875 -0.027 - 4TET H58 158 1.596 3.137 0.121 - 4TET H59 159 1.527 3.007 0.322 - 4TET H60 160 1.139 2.607 0.509 - 4TET H61 161 1.386 2.495 0.865 - 4TET H62 162 1.465 2.649 0.806 - 4TET H63 163 1.486 2.508 0.712 - 4TET H64 164 1.538 2.692 0.614 - 4TET H65 165 1.579 2.788 0.399 - 4TET H66 166 1.061 2.522 0.314 - 4TET H67 167 0.853 2.549 0.198 - 4TET H68 168 0.800 2.761 0.064 - 4TET H69 169 1.145 2.939 0.224 - 4TET H70 170 0.868 2.959 -0.025 - 4TET H71 171 1.166 2.984 0.004 - 4TET H72 172 0.901 3.194 0.071 - 4TET H73 173 0.991 3.124 0.212 - 4TET H74 174 0.829 3.090 0.193 - 4TET H75 175 1.329 2.719 0.070 - 4TET H76 176 1.410 2.837 -0.126 - 5CAP C89 177 1.200 3.073 0.542 - 5CAP O9 178 1.222 3.122 0.411 - 5CAP H77 179 1.201 2.963 0.530 - 5CAP H78 180 1.104 3.097 0.588 - 5CAP H79 181 1.277 3.108 0.611 - 6CAP C90 182 0.791 3.049 -0.391 - 6CAP C91 183 0.945 3.045 -0.368 - 6CAP C92 184 1.002 3.180 -0.422 - 6CAP C93 185 1.001 2.931 -0.452 - 6CAP O10 186 0.961 3.017 -0.232 - 6CAP C94 187 1.080 3.024 -0.164 - 6CAP O11 188 1.194 3.060 -0.209 - 6CAP H80 189 0.762 3.050 -0.497 - 6CAP H81 190 0.750 3.141 -0.348 - 6CAP H82 191 0.742 2.960 -0.352 - 6CAP H83 192 0.975 3.183 -0.529 - 6CAP H84 193 1.110 3.183 -0.406 - 6CAP H85 194 0.967 3.265 -0.363 - 6CAP H86 195 1.109 2.931 -0.434 - 6CAP H87 196 0.959 2.832 -0.426 - 6CAP H88 197 0.982 2.945 -0.559 - 4.35407 4.35407 4.35407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294000.0 - 197 - 1TET C1 1 0.690 3.047 0.803 - 1TET O1 2 0.730 3.063 0.913 - 1TET C2 3 0.777 3.020 0.689 - 1TET C3 4 0.918 3.023 0.691 - 1TET C4 5 0.994 3.005 0.577 - 1TET C5 6 0.932 2.965 0.454 - 1TET C6 7 1.011 2.915 0.333 - 1TET C7 8 1.136 2.948 0.301 - 1TET C8 9 1.209 2.883 0.197 - 1TET C9 10 1.151 2.779 0.119 - 1TET O2 11 1.227 2.714 0.025 - 1TET C10 12 1.156 2.658 -0.088 - 1TET C11 13 1.022 2.738 0.154 - 1TET C12 14 0.953 2.805 0.258 - 1TET C13 15 1.207 3.067 0.362 - 1TET C14 16 1.148 3.195 0.370 - 1TET C15 17 1.227 3.302 0.422 - 1TET C16 18 1.365 3.282 0.447 - 1TET C17 19 1.420 3.152 0.453 - 1TET C18 20 1.341 3.045 0.419 - 1TET C19 21 1.561 3.140 0.511 - 1TET N1 22 1.647 3.062 0.419 - 1TET C20 23 1.547 3.070 0.645 - 1TET C21 24 0.792 2.963 0.446 - 1TET C22 25 0.722 3.000 0.558 - 1TET H1 26 0.978 3.038 0.781 - 1TET H2 27 1.101 2.992 0.589 - 1TET H3 28 1.311 2.908 0.169 - 1TET H4 29 1.058 2.703 -0.103 - 1TET H5 30 1.138 2.552 -0.067 - 1TET H6 31 1.211 2.660 -0.183 - 1TET H7 32 0.972 2.656 0.102 - 1TET H8 33 0.854 2.773 0.294 - 1TET H9 34 1.042 3.212 0.349 - 1TET H10 35 1.170 3.394 0.421 - 1TET H11 36 1.418 3.369 0.485 - 1TET H12 37 1.392 2.950 0.416 - 1TET H13 38 1.609 3.237 0.527 - 1TET H14 39 1.674 2.965 0.439 - 1TET H15 40 1.496 3.140 0.712 - 1TET H16 41 1.644 3.051 0.691 - 1TET H17 42 1.482 2.983 0.630 - 1TET H18 43 0.739 2.939 0.354 - 1TET H19 44 0.614 2.986 0.553 - 2TET C23 45 1.715 3.118 0.316 - 2TET O3 46 1.703 3.234 0.292 - 2TET C24 47 1.828 3.046 0.251 - 2TET C25 48 1.903 3.115 0.156 - 2TET C26 49 2.008 3.057 0.088 - 2TET C27 50 2.039 2.925 0.118 - 2TET C28 51 2.151 2.862 0.035 - 2TET C29 52 2.135 2.861 -0.108 - 2TET C30 53 2.246 2.819 -0.181 - 2TET C31 54 2.363 2.768 -0.122 - 2TET O4 55 2.465 2.719 -0.206 - 2TET C32 56 2.471 2.772 -0.339 - 2TET C33 57 2.373 2.753 0.017 - 2TET C34 58 2.264 2.810 0.096 - 2TET C35 59 2.012 2.902 -0.178 - 2TET C36 60 2.024 2.988 -0.288 - 2TET C37 61 1.914 3.034 -0.365 - 2TET C38 62 1.789 2.984 -0.339 - 2TET C39 63 1.779 2.889 -0.233 - 2TET C40 64 1.888 2.849 -0.157 - 2TET C41 65 1.642 2.830 -0.201 - 2TET N2 66 1.582 2.752 -0.316 - 2TET C42 67 1.538 2.934 -0.169 - 2TET C43 68 1.972 2.857 0.221 - 2TET C44 69 1.868 2.920 0.289 - 2TET H20 70 1.885 3.218 0.126 - 2TET H21 71 2.065 3.106 0.009 - 2TET H22 72 2.230 2.816 -0.288 - 2TET H23 73 2.392 2.728 -0.400 - 2TET H24 74 2.569 2.740 -0.374 - 2TET H25 75 2.467 2.881 -0.342 - 2TET H26 76 2.461 2.713 0.065 - 2TET H27 77 2.272 2.828 0.202 - 2TET H28 78 2.119 3.036 -0.312 - 2TET H29 79 1.936 3.107 -0.441 - 2TET H30 80 1.710 3.028 -0.400 - 2TET H31 81 1.874 2.786 -0.070 - 2TET H32 82 1.653 2.759 -0.118 - 2TET H33 83 1.526 2.805 -0.383 - 2TET H34 84 1.499 2.988 -0.256 - 2TET H35 85 1.583 3.003 -0.096 - 2TET H36 86 1.451 2.890 -0.123 - 2TET H37 87 2.001 2.755 0.242 - 2TET H38 88 1.824 2.864 0.371 - 3TET C45 89 1.551 2.622 -0.306 - 3TET O5 90 1.613 2.556 -0.223 - 3TET C46 91 1.460 2.560 -0.398 - 3TET C47 92 1.480 2.429 -0.442 - 3TET C48 93 1.400 2.364 -0.540 - 3TET C49 94 1.288 2.438 -0.597 - 3TET C50 95 1.204 2.368 -0.698 - 3TET C51 96 1.164 2.434 -0.818 - 3TET C52 97 1.080 2.359 -0.903 - 3TET C53 98 1.044 2.220 -0.873 - 3TET O6 99 0.974 2.145 -0.962 - 3TET C54 100 1.061 2.073 -1.050 - 3TET C55 101 1.091 2.164 -0.759 - 3TET C56 102 1.166 2.236 -0.669 - 3TET C57 103 1.189 2.571 -0.853 - 3TET C58 104 1.089 2.657 -0.896 - 3TET C59 105 1.124 2.786 -0.937 - 3TET C60 106 1.256 2.835 -0.926 - 3TET C61 107 1.361 2.749 -0.894 - 3TET C62 108 1.320 2.618 -0.857 - 3TET C63 109 1.509 2.787 -0.875 - 3TET N3 110 1.517 2.921 -0.819 - 3TET C64 111 1.597 2.792 -1.000 - 3TET C65 112 1.258 2.561 -0.542 - 3TET C66 113 1.343 2.626 -0.450 - 3TET H39 114 1.557 2.367 -0.397 - 3TET H40 115 1.424 2.263 -0.569 - 3TET H41 116 1.035 2.395 -0.994 - 3TET H42 117 1.010 2.049 -1.144 - 3TET H43 118 1.107 1.983 -1.007 - 3TET H44 119 1.142 2.136 -1.088 - 3TET H45 120 1.053 2.066 -0.728 - 3TET H46 121 1.200 2.194 -0.575 - 3TET H47 122 0.984 2.630 -0.899 - 3TET H48 123 1.042 2.853 -0.963 - 3TET H49 124 1.297 2.930 -0.961 - 3TET H50 125 1.405 2.558 -0.828 - 3TET H51 126 1.556 2.718 -0.804 - 3TET H52 127 1.489 2.996 -0.882 - 3TET H53 128 1.702 2.803 -0.973 - 3TET H54 129 1.566 2.879 -1.060 - 3TET H55 130 1.578 2.706 -1.066 - 3TET H56 131 1.170 2.610 -0.582 - 3TET H57 132 1.315 2.725 -0.415 - 4TET C67 133 1.515 2.950 -0.683 - 4TET O7 134 1.493 2.856 -0.603 - 4TET C68 135 1.541 3.090 -0.638 - 4TET C69 136 1.609 3.179 -0.718 - 4TET C70 137 1.631 3.309 -0.677 - 4TET C71 138 1.580 3.362 -0.557 - 4TET C72 139 1.595 3.507 -0.527 - 4TET C73 140 1.613 3.555 -0.392 - 4TET C74 141 1.614 3.700 -0.371 - 4TET C75 142 1.596 3.790 -0.478 - 4TET O8 143 1.596 3.926 -0.468 - 4TET C76 144 1.546 3.979 -0.349 - 4TET C77 145 1.586 3.734 -0.603 - 4TET C78 146 1.589 3.600 -0.630 - 4TET C79 147 1.623 3.470 -0.277 - 4TET C80 148 1.727 3.382 -0.271 - 4TET C81 149 1.744 3.299 -0.161 - 4TET C82 150 1.647 3.296 -0.060 - 4TET C83 151 1.546 3.388 -0.065 - 4TET C84 152 1.532 3.478 -0.174 - 4TET C85 153 1.452 3.393 0.052 - 4TET N4 154 1.529 3.436 0.165 - 4TET C86 155 1.380 3.268 0.073 - 4TET C87 156 1.503 3.277 -0.481 - 4TET C88 157 1.479 3.142 -0.524 - 4TET H58 158 1.637 3.149 -0.818 - 4TET H59 159 1.681 3.374 -0.747 - 4TET H60 160 1.614 3.734 -0.268 - 4TET H61 161 1.625 3.965 -0.274 - 4TET H62 162 1.456 3.923 -0.322 - 4TET H63 163 1.518 4.084 -0.351 - 4TET H64 164 1.559 3.803 -0.683 - 4TET H65 165 1.582 3.570 -0.734 - 4TET H66 166 1.801 3.378 -0.350 - 4TET H67 167 1.828 3.231 -0.144 - 4TET H68 168 1.658 3.234 0.028 - 4TET H69 169 1.462 3.561 -0.165 - 4TET H70 170 1.378 3.471 0.030 - 4TET H71 171 1.596 3.372 0.205 - 4TET H72 172 1.439 3.183 0.110 - 4TET H73 173 1.339 3.244 -0.026 - 4TET H74 174 1.295 3.292 0.138 - 4TET H75 175 1.458 3.308 -0.388 - 4TET H76 176 1.412 3.082 -0.462 - 5CAP C89 177 0.462 3.061 0.875 - 5CAP O9 178 0.558 3.034 0.766 - 5CAP H77 179 0.488 3.159 0.918 - 5CAP H78 180 0.464 2.987 0.955 - 5CAP H79 181 0.365 3.067 0.825 - 6CAP C90 182 1.584 3.810 0.366 - 6CAP C91 183 1.541 3.680 0.443 - 6CAP C92 184 1.394 3.685 0.494 - 6CAP C93 185 1.623 3.670 0.566 - 6CAP O10 186 1.552 3.564 0.360 - 6CAP C94 187 1.493 3.546 0.239 - 6CAP O11 188 1.414 3.623 0.189 - 6CAP H80 189 1.576 3.891 0.440 - 6CAP H81 190 1.512 3.823 0.285 - 6CAP H82 191 1.684 3.802 0.323 - 6CAP H83 192 1.379 3.590 0.546 - 6CAP H84 193 1.328 3.694 0.407 - 6CAP H85 194 1.364 3.765 0.561 - 6CAP H86 195 1.613 3.749 0.640 - 6CAP H87 196 1.603 3.575 0.618 - 6CAP H88 197 1.728 3.674 0.536 - 4.35845 4.35845 4.35845 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296000.0 - 197 - 1TET C1 1 1.515 3.381 0.122 - 1TET O1 2 1.451 3.397 0.021 - 1TET C2 3 1.457 3.295 0.229 - 1TET C3 4 1.324 3.249 0.219 - 1TET C4 5 1.267 3.170 0.319 - 1TET C5 6 1.343 3.126 0.429 - 1TET C6 7 1.289 3.039 0.539 - 1TET C7 8 1.350 2.918 0.568 - 1TET C8 9 1.305 2.846 0.679 - 1TET C9 10 1.196 2.890 0.753 - 1TET O2 11 1.145 2.810 0.859 - 1TET C10 12 1.004 2.819 0.884 - 1TET C11 13 1.141 3.019 0.727 - 1TET C12 14 1.188 3.089 0.617 - 1TET C13 15 1.461 2.852 0.485 - 1TET C14 16 1.567 2.786 0.548 - 1TET C15 17 1.661 2.709 0.477 - 1TET C16 18 1.643 2.697 0.340 - 1TET C17 19 1.541 2.771 0.271 - 1TET C18 20 1.450 2.842 0.347 - 1TET C19 21 1.527 2.781 0.120 - 1TET N1 22 1.534 2.650 0.047 - 1TET C20 23 1.640 2.872 0.069 - 1TET C21 24 1.473 3.166 0.433 - 1TET C22 25 1.536 3.245 0.337 - 1TET H1 26 1.259 3.290 0.142 - 1TET H2 27 1.161 3.144 0.314 - 1TET H3 28 1.346 2.746 0.695 - 1TET H4 29 0.979 2.898 0.955 - 1TET H5 30 0.970 2.721 0.918 - 1TET H6 31 0.948 2.843 0.792 - 1TET H7 32 1.058 3.055 0.787 - 1TET H8 33 1.154 3.189 0.592 - 1TET H9 34 1.583 2.784 0.655 - 1TET H10 35 1.747 2.667 0.528 - 1TET H11 36 1.715 2.644 0.277 - 1TET H12 37 1.387 2.909 0.289 - 1TET H13 38 1.432 2.825 0.085 - 1TET H14 39 1.624 2.606 0.067 - 1TET H15 40 1.650 2.870 -0.041 - 1TET H16 41 1.737 2.849 0.111 - 1TET H17 42 1.622 2.975 0.100 - 1TET H18 43 1.538 3.148 0.518 - 1TET H19 44 1.640 3.278 0.340 - 2TET C23 45 1.428 2.573 0.012 - 2TET O3 46 1.312 2.615 0.010 - 2TET C24 47 1.456 2.430 -0.015 - 2TET C25 48 1.548 2.393 -0.109 - 2TET C26 49 1.579 2.258 -0.150 - 2TET C27 50 1.523 2.160 -0.070 - 2TET C28 51 1.554 2.018 -0.100 - 2TET C29 52 1.677 1.961 -0.137 - 2TET C30 53 1.690 1.828 -0.175 - 2TET C31 54 1.576 1.743 -0.179 - 2TET O4 55 1.568 1.611 -0.222 - 2TET C32 56 1.663 1.524 -0.156 - 2TET C33 57 1.454 1.797 -0.138 - 2TET C34 58 1.442 1.927 -0.092 - 2TET C35 59 1.803 2.039 -0.119 - 2TET C36 60 1.898 2.041 -0.214 - 2TET C37 61 2.024 2.109 -0.197 - 2TET C38 62 2.043 2.181 -0.079 - 2TET C39 63 1.946 2.183 0.020 - 2TET C40 64 1.832 2.107 -0.004 - 2TET C41 65 1.957 2.273 0.143 - 2TET N2 66 1.994 2.412 0.101 - 2TET C42 67 2.061 2.226 0.237 - 2TET C43 68 1.425 2.194 0.029 - 2TET C44 69 1.391 2.324 0.056 - 2TET H20 70 1.598 2.477 -0.157 - 2TET H21 71 1.646 2.243 -0.235 - 2TET H22 72 1.789 1.793 -0.202 - 2TET H23 73 1.601 1.439 -0.126 - 2TET H24 74 1.707 1.571 -0.066 - 2TET H25 75 1.744 1.493 -0.221 - 2TET H26 76 1.364 1.737 -0.124 - 2TET H27 77 1.344 1.959 -0.057 - 2TET H28 78 1.888 1.982 -0.305 - 2TET H29 79 2.092 2.104 -0.281 - 2TET H30 80 2.135 2.236 -0.060 - 2TET H31 81 1.750 2.107 0.069 - 2TET H32 82 1.859 2.276 0.191 - 2TET H33 83 2.086 2.424 0.060 - 2TET H34 84 2.075 2.300 0.315 - 2TET H35 85 2.154 2.209 0.182 - 2TET H36 86 2.028 2.135 0.288 - 2TET H37 87 1.389 2.124 0.104 - 2TET H38 88 1.323 2.349 0.136 - 3TET C45 89 1.898 2.503 0.049 - 3TET O5 90 1.784 2.498 0.082 - 3TET C46 91 1.935 2.597 -0.064 - 3TET C47 92 2.070 2.605 -0.111 - 3TET C48 93 2.107 2.686 -0.218 - 3TET C49 94 2.012 2.762 -0.290 - 3TET C50 95 2.042 2.848 -0.406 - 3TET C51 96 1.970 2.972 -0.426 - 3TET C52 97 1.984 3.044 -0.545 - 3TET C53 98 2.078 2.999 -0.643 - 3TET O6 99 2.108 3.057 -0.763 - 3TET C54 100 2.088 3.197 -0.774 - 3TET C55 101 2.141 2.876 -0.627 - 3TET C56 102 2.111 2.800 -0.518 - 3TET C57 103 1.886 3.035 -0.319 - 3TET C58 104 1.944 3.055 -0.193 - 3TET C59 105 1.874 3.122 -0.089 - 3TET C60 106 1.740 3.159 -0.112 - 3TET C61 107 1.676 3.143 -0.236 - 3TET C62 108 1.749 3.080 -0.339 - 3TET C63 109 1.530 3.174 -0.259 - 3TET N3 110 1.506 3.322 -0.250 - 3TET C64 111 1.442 3.099 -0.157 - 3TET C65 112 1.879 2.736 -0.254 - 3TET C66 113 1.840 2.671 -0.138 - 3TET H39 114 2.144 2.547 -0.059 - 3TET H40 115 2.212 2.700 -0.241 - 3TET H41 116 1.934 3.139 -0.565 - 3TET H42 117 2.122 3.253 -0.686 - 3TET H43 118 1.981 3.217 -0.790 - 3TET H44 119 2.145 3.235 -0.860 - 3TET H45 120 2.198 2.836 -0.711 - 3TET H46 121 2.149 2.698 -0.513 - 3TET H47 122 2.039 3.007 -0.175 - 3TET H48 123 1.925 3.136 0.005 - 3TET H49 124 1.685 3.214 -0.035 - 3TET H50 125 1.709 3.072 -0.440 - 3TET H51 126 1.510 3.140 -0.362 - 3TET H52 127 1.472 3.355 -0.160 - 3TET H53 128 1.470 3.142 -0.060 - 3TET H54 129 1.463 2.993 -0.161 - 3TET H55 130 1.334 3.110 -0.175 - 3TET H56 131 1.804 2.788 -0.312 - 3TET H57 132 1.734 2.677 -0.118 - 4TET C67 133 1.486 3.398 -0.361 - 4TET O7 134 1.526 3.373 -0.474 - 4TET C68 135 1.421 3.530 -0.329 - 4TET C69 136 1.321 3.545 -0.228 - 4TET C70 137 1.262 3.665 -0.203 - 4TET C71 138 1.304 3.783 -0.273 - 4TET C72 139 1.244 3.913 -0.243 - 4TET C73 140 1.194 3.991 -0.349 - 4TET C74 141 1.145 4.121 -0.308 - 4TET C75 142 1.138 4.166 -0.176 - 4TET O8 143 1.085 4.289 -0.133 - 4TET C76 144 1.055 4.386 -0.234 - 4TET C77 145 1.182 4.078 -0.075 - 4TET C78 146 1.233 3.957 -0.113 - 4TET C79 147 1.180 3.940 -0.485 - 4TET C80 148 1.236 4.008 -0.590 - 4TET C81 149 1.231 3.961 -0.725 - 4TET C82 150 1.164 3.846 -0.753 - 4TET C83 151 1.117 3.770 -0.644 - 4TET C84 152 1.121 3.816 -0.513 - 4TET C85 153 1.044 3.640 -0.673 - 4TET N4 154 0.943 3.604 -0.570 - 4TET C86 155 1.148 3.529 -0.665 - 4TET C87 156 1.402 3.766 -0.373 - 4TET C88 157 1.452 3.639 -0.406 - 4TET H58 158 1.289 3.459 -0.169 - 4TET H59 159 1.183 3.675 -0.129 - 4TET H60 160 1.098 4.168 -0.394 - 4TET H61 161 0.988 4.334 -0.303 - 4TET H62 162 1.134 4.437 -0.290 - 4TET H63 163 0.994 4.464 -0.187 - 4TET H64 164 1.190 4.110 0.027 - 4TET H65 165 1.279 3.895 -0.037 - 4TET H66 166 1.275 4.108 -0.569 - 4TET H67 167 1.270 4.022 -0.805 - 4TET H68 168 1.149 3.807 -0.854 - 4TET H69 169 1.080 3.756 -0.433 - 4TET H70 170 1.003 3.645 -0.774 - 4TET H71 171 0.960 3.519 -0.516 - 4TET H72 172 1.231 3.542 -0.736 - 4TET H73 173 1.111 3.430 -0.694 - 4TET H74 174 1.181 3.527 -0.561 - 4TET H75 175 1.426 3.848 -0.441 - 4TET H76 176 1.517 3.630 -0.492 - 5CAP C89 177 1.699 3.500 0.030 - 5CAP O9 178 1.643 3.439 0.148 - 5CAP H77 179 1.637 3.585 -0.002 - 5CAP H78 180 1.708 3.425 -0.048 - 5CAP H79 181 1.798 3.541 0.057 - 6CAP C90 182 0.533 3.699 -0.492 - 6CAP C91 183 0.592 3.558 -0.501 - 6CAP C92 184 0.526 3.487 -0.621 - 6CAP C93 185 0.543 3.480 -0.372 - 6CAP O10 186 0.738 3.553 -0.499 - 6CAP C94 187 0.811 3.618 -0.593 - 6CAP O11 188 0.766 3.675 -0.694 - 6CAP H80 189 0.563 3.749 -0.399 - 6CAP H81 190 0.425 3.708 -0.509 - 6CAP H82 191 0.568 3.758 -0.576 - 6CAP H83 192 0.542 3.380 -0.603 - 6CAP H84 193 0.577 3.510 -0.715 - 6CAP H85 194 0.421 3.514 -0.635 - 6CAP H86 195 0.437 3.504 -0.356 - 6CAP H87 196 0.552 3.371 -0.381 - 6CAP H88 197 0.599 3.510 -0.283 - 4.35822 4.35822 4.35822 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298000.0 - 197 - 1TET C1 1 0.415 3.413 0.338 - 1TET O1 2 0.399 3.518 0.269 - 1TET C2 3 0.550 3.355 0.344 - 1TET C3 4 0.562 3.219 0.366 - 1TET C4 5 0.684 3.159 0.359 - 1TET C5 6 0.797 3.232 0.334 - 1TET C6 7 0.930 3.166 0.322 - 1TET C7 8 1.020 3.192 0.214 - 1TET C8 9 1.149 3.121 0.218 - 1TET C9 10 1.179 3.035 0.321 - 1TET O2 11 1.304 2.972 0.317 - 1TET C10 12 1.383 2.992 0.437 - 1TET C11 13 1.089 3.018 0.427 - 1TET C12 14 0.967 3.085 0.428 - 1TET C13 15 1.004 3.283 0.092 - 1TET C14 16 0.883 3.282 0.017 - 1TET C15 17 0.869 3.360 -0.099 - 1TET C16 18 0.980 3.445 -0.135 - 1TET C17 19 1.096 3.452 -0.053 - 1TET C18 20 1.107 3.372 0.060 - 1TET C19 21 1.218 3.532 -0.103 - 1TET N1 22 1.338 3.449 -0.115 - 1TET C20 23 1.241 3.636 -0.005 - 1TET C21 24 0.786 3.369 0.326 - 1TET C22 25 0.662 3.429 0.320 - 1TET H1 26 0.472 3.160 0.380 - 1TET H2 27 0.699 3.051 0.370 - 1TET H3 28 1.213 3.113 0.131 - 1TET H4 29 1.486 3.006 0.401 - 1TET H5 30 1.365 2.909 0.507 - 1TET H6 31 1.342 3.079 0.491 - 1TET H7 32 1.125 2.954 0.508 - 1TET H8 33 0.904 3.076 0.515 - 1TET H9 34 0.805 3.216 0.053 - 1TET H10 35 0.777 3.360 -0.156 - 1TET H11 36 0.974 3.509 -0.223 - 1TET H12 37 1.198 3.369 0.119 - 1TET H13 38 1.196 3.577 -0.201 - 1TET H14 39 1.398 3.445 -0.033 - 1TET H15 40 1.320 3.692 -0.055 - 1TET H16 41 1.269 3.609 0.097 - 1TET H17 42 1.148 3.693 0.007 - 1TET H18 43 0.882 3.418 0.315 - 1TET H19 44 0.647 3.534 0.304 - 2TET C23 45 1.383 3.404 -0.236 - 2TET O3 46 1.305 3.388 -0.330 - 2TET C24 47 1.528 3.390 -0.253 - 2TET C25 48 1.625 3.464 -0.184 - 2TET C26 49 1.761 3.439 -0.210 - 2TET C27 50 1.804 3.349 -0.309 - 2TET C28 51 1.947 3.338 -0.332 - 2TET C29 52 2.005 3.339 -0.463 - 2TET C30 53 2.144 3.323 -0.480 - 2TET C31 54 2.226 3.301 -0.366 - 2TET O4 55 2.353 3.276 -0.395 - 2TET C32 56 2.451 3.280 -0.294 - 2TET C33 57 2.170 3.290 -0.234 - 2TET C34 58 2.035 3.315 -0.218 - 2TET C35 59 1.935 3.358 -0.594 - 2TET C36 60 1.882 3.480 -0.638 - 2TET C37 61 1.814 3.487 -0.757 - 2TET C38 62 1.800 3.376 -0.837 - 2TET C39 63 1.852 3.255 -0.796 - 2TET C40 64 1.923 3.251 -0.679 - 2TET C41 65 1.829 3.133 -0.876 - 2TET N2 66 1.740 3.045 -0.803 - 2TET C42 67 1.964 3.050 -0.904 - 2TET C43 68 1.701 3.286 -0.388 - 2TET C44 69 1.566 3.303 -0.358 - 2TET H20 70 1.596 3.540 -0.113 - 2TET H21 71 1.834 3.489 -0.148 - 2TET H22 72 2.185 3.326 -0.580 - 2TET H23 73 2.445 3.373 -0.236 - 2TET H24 74 2.555 3.266 -0.322 - 2TET H25 75 2.422 3.199 -0.227 - 2TET H26 76 2.224 3.274 -0.141 - 2TET H27 77 1.998 3.319 -0.115 - 2TET H28 78 1.887 3.570 -0.579 - 2TET H29 79 1.756 3.574 -0.783 - 2TET H30 80 1.737 3.391 -0.925 - 2TET H31 81 1.965 3.155 -0.650 - 2TET H32 82 1.785 3.158 -0.972 - 2TET H33 83 1.762 3.027 -0.705 - 2TET H34 84 1.945 2.996 -0.996 - 2TET H35 85 1.986 2.992 -0.815 - 2TET H36 86 2.053 3.110 -0.926 - 2TET H37 87 1.737 3.221 -0.466 - 2TET H38 88 1.495 3.257 -0.424 - 3TET C45 89 1.647 2.963 -0.862 - 3TET O5 90 1.631 2.961 -0.984 - 3TET C46 91 1.554 2.875 -0.783 - 3TET C47 92 1.480 2.768 -0.831 - 3TET C48 93 1.402 2.683 -0.749 - 3TET C49 94 1.383 2.715 -0.617 - 3TET C50 95 1.296 2.644 -0.520 - 3TET C51 96 1.304 2.502 -0.494 - 3TET C52 97 1.212 2.453 -0.400 - 3TET C53 98 1.122 2.532 -0.326 - 3TET O6 99 1.039 2.496 -0.225 - 3TET C54 100 1.039 2.362 -0.188 - 3TET C55 101 1.114 2.664 -0.357 - 3TET C56 102 1.197 2.720 -0.449 - 3TET C57 103 1.413 2.418 -0.545 - 3TET C58 104 1.388 2.284 -0.598 - 3TET C59 105 1.497 2.206 -0.617 - 3TET C60 106 1.623 2.262 -0.620 - 3TET C61 107 1.650 2.394 -0.585 - 3TET C62 108 1.544 2.467 -0.545 - 3TET C63 109 1.791 2.454 -0.600 - 3TET N3 110 1.818 2.520 -0.472 - 3TET C64 111 1.788 2.554 -0.720 - 3TET C65 112 1.437 2.834 -0.566 - 3TET C66 113 1.524 2.902 -0.648 - 3TET H39 114 1.496 2.727 -0.929 - 3TET H40 115 1.362 2.586 -0.777 - 3TET H41 116 1.217 2.346 -0.385 - 3TET H42 117 1.050 2.293 -0.273 - 3TET H43 118 0.949 2.343 -0.130 - 3TET H44 119 1.133 2.339 -0.137 - 3TET H45 120 1.047 2.734 -0.308 - 3TET H46 121 1.174 2.823 -0.475 - 3TET H47 122 1.286 2.249 -0.613 - 3TET H48 123 1.476 2.103 -0.643 - 3TET H49 124 1.699 2.189 -0.648 - 3TET H50 125 1.551 2.561 -0.493 - 3TET H51 126 1.862 2.374 -0.623 - 3TET H52 127 1.760 2.601 -0.451 - 3TET H53 128 1.887 2.593 -0.751 - 3TET H54 129 1.729 2.643 -0.698 - 3TET H55 130 1.739 2.509 -0.807 - 3TET H56 131 1.420 2.862 -0.462 - 3TET H57 132 1.572 2.985 -0.597 - 4TET C67 133 1.880 2.455 -0.365 - 4TET O7 134 1.958 2.366 -0.401 - 4TET C68 135 1.847 2.494 -0.229 - 4TET C69 136 1.724 2.564 -0.199 - 4TET C70 137 1.698 2.595 -0.067 - 4TET C71 138 1.781 2.554 0.037 - 4TET C72 139 1.741 2.583 0.177 - 4TET C73 140 1.703 2.711 0.223 - 4TET C74 141 1.643 2.726 0.354 - 4TET C75 142 1.637 2.613 0.438 - 4TET O8 143 1.585 2.636 0.563 - 4TET C76 144 1.618 2.543 0.663 - 4TET C77 145 1.680 2.493 0.391 - 4TET C78 146 1.728 2.478 0.262 - 4TET C79 147 1.721 2.836 0.145 - 4TET C80 148 1.833 2.849 0.066 - 4TET C81 149 1.848 2.961 -0.018 - 4TET C82 150 1.757 3.063 -0.018 - 4TET C83 151 1.636 3.052 0.060 - 4TET C84 152 1.624 2.942 0.143 - 4TET C85 153 1.545 3.166 0.043 - 4TET N4 154 1.485 3.194 0.170 - 4TET C86 155 1.428 3.118 -0.050 - 4TET C87 156 1.901 2.483 0.007 - 4TET C88 157 1.933 2.453 -0.127 - 4TET H58 158 1.654 2.596 -0.275 - 4TET H59 159 1.603 2.643 -0.042 - 4TET H60 160 1.623 2.821 0.400 - 4TET H61 161 1.618 2.586 0.764 - 4TET H62 162 1.723 2.510 0.654 - 4TET H63 163 1.548 2.460 0.654 - 4TET H64 164 1.663 2.401 0.445 - 4TET H65 165 1.759 2.378 0.234 - 4TET H66 166 1.912 2.776 0.068 - 4TET H67 167 1.944 2.975 -0.067 - 4TET H68 168 1.787 3.148 -0.078 - 4TET H69 169 1.530 2.930 0.198 - 4TET H70 170 1.589 3.259 0.004 - 4TET H71 171 1.498 3.123 0.243 - 4TET H72 172 1.464 3.092 -0.150 - 4TET H73 173 1.347 3.191 -0.058 - 4TET H74 174 1.390 3.027 -0.004 - 4TET H75 175 1.980 2.457 0.077 - 4TET H76 176 2.026 2.400 -0.147 - 5CAP C89 177 0.210 3.442 0.438 - 5CAP O9 178 0.323 3.360 0.412 - 5CAP H77 179 0.233 3.549 0.449 - 5CAP H78 180 0.168 3.402 0.531 - 5CAP H79 181 0.137 3.433 0.358 - 6CAP C90 182 1.472 3.383 0.579 - 6CAP C91 183 1.445 3.435 0.437 - 6CAP C92 184 1.548 3.547 0.410 - 6CAP C93 185 1.305 3.497 0.417 - 6CAP O10 186 1.481 3.327 0.352 - 6CAP C94 187 1.480 3.323 0.216 - 6CAP O11 188 1.477 3.418 0.144 - 6CAP H80 189 1.390 3.316 0.605 - 6CAP H81 190 1.463 3.457 0.658 - 6CAP H82 191 1.568 3.330 0.582 - 6CAP H83 192 1.647 3.509 0.437 - 6CAP H84 193 1.535 3.632 0.477 - 6CAP H85 194 1.549 3.584 0.308 - 6CAP H86 195 1.302 3.585 0.482 - 6CAP H87 196 1.280 3.532 0.316 - 6CAP H88 197 1.225 3.431 0.452 - 4.32956 4.32956 4.32956 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16000.0 - 197 - 1TET C1 1 1.604 2.539 0.435 - 1TET O1 2 1.608 2.419 0.435 - 1TET C2 3 1.486 2.602 0.490 - 1TET C3 4 1.494 2.735 0.528 - 1TET C4 5 1.385 2.795 0.586 - 1TET C5 6 1.263 2.726 0.604 - 1TET C6 7 1.152 2.785 0.676 - 1TET C7 8 1.015 2.783 0.634 - 1TET C8 9 0.920 2.842 0.724 - 1TET C9 10 0.951 2.858 0.856 - 1TET O2 11 0.845 2.886 0.943 - 1TET C10 12 0.872 2.883 1.082 - 1TET C11 13 1.083 2.856 0.893 - 1TET C12 14 1.187 2.821 0.806 - 1TET C13 15 0.976 2.732 0.507 - 1TET C14 16 0.885 2.619 0.495 - 1TET C15 17 0.858 2.569 0.366 - 1TET C16 18 0.897 2.637 0.255 - 1TET C17 19 0.975 2.752 0.268 - 1TET C18 20 1.013 2.801 0.391 - 1TET C19 21 1.031 2.816 0.145 - 1TET N1 22 1.178 2.797 0.136 - 1TET C20 23 1.000 2.966 0.133 - 1TET C21 24 1.261 2.590 0.581 - 1TET C22 25 1.375 2.532 0.524 - 1TET H1 26 1.580 2.798 0.508 - 1TET H2 27 1.387 2.901 0.609 - 1TET H3 28 0.814 2.856 0.699 - 1TET H4 29 0.901 2.785 1.122 - 1TET H5 30 0.775 2.902 1.127 - 1TET H6 31 0.946 2.959 1.108 - 1TET H7 32 1.113 2.882 0.995 - 1TET H8 33 1.290 2.816 0.840 - 1TET H9 34 0.856 2.565 0.585 - 1TET H10 35 0.796 2.479 0.363 - 1TET H11 36 0.853 2.598 0.164 - 1TET H12 37 1.072 2.892 0.397 - 1TET H13 38 0.988 2.756 0.065 - 1TET H14 39 1.240 2.842 0.203 - 1TET H15 40 1.034 3.002 0.036 - 1TET H16 41 1.041 3.021 0.218 - 1TET H17 42 0.892 2.979 0.143 - 1TET H18 43 1.177 2.530 0.615 - 1TET H19 44 1.381 2.425 0.507 - 2TET C23 45 1.246 2.737 0.032 - 2TET O3 46 1.181 2.680 -0.059 - 2TET C24 47 1.388 2.716 0.039 - 2TET C25 48 1.459 2.652 -0.072 - 2TET C26 49 1.601 2.648 -0.072 - 2TET C27 50 1.678 2.703 0.026 - 2TET C28 51 1.832 2.685 0.018 - 2TET C29 52 1.922 2.787 0.051 - 2TET C30 53 2.060 2.758 0.058 - 2TET C31 54 2.106 2.633 0.028 - 2TET O4 55 2.243 2.613 0.031 - 2TET C32 56 2.307 2.527 -0.066 - 2TET C33 57 2.014 2.534 -0.008 - 2TET C34 58 1.877 2.560 -0.019 - 2TET C35 59 1.871 2.919 0.078 - 2TET C36 60 1.916 2.990 0.192 - 2TET C37 61 1.893 3.131 0.202 - 2TET C38 62 1.813 3.188 0.107 - 2TET C39 63 1.760 3.116 -0.002 - 2TET C40 64 1.792 2.984 -0.018 - 2TET C41 65 1.676 3.197 -0.103 - 2TET N2 66 1.608 3.105 -0.192 - 2TET C42 67 1.779 3.284 -0.180 - 2TET C43 68 1.614 2.757 0.136 - 2TET C44 69 1.468 2.765 0.143 - 2TET H20 70 1.406 2.605 -0.154 - 2TET H21 71 1.644 2.598 -0.158 - 2TET H22 72 2.126 2.840 0.085 - 2TET H23 73 2.255 2.530 -0.162 - 2TET H24 74 2.309 2.425 -0.030 - 2TET H25 75 2.412 2.555 -0.082 - 2TET H26 76 2.050 2.440 -0.049 - 2TET H27 77 1.813 2.477 -0.047 - 2TET H28 78 1.968 2.934 0.268 - 2TET H29 79 1.926 3.194 0.284 - 2TET H30 80 1.804 3.295 0.121 - 2TET H31 81 1.764 2.941 -0.113 - 2TET H32 82 1.610 3.262 -0.046 - 2TET H33 83 1.662 3.036 -0.245 - 2TET H34 84 1.730 3.340 -0.260 - 2TET H35 85 1.850 3.223 -0.235 - 2TET H36 86 1.837 3.353 -0.117 - 2TET H37 87 1.671 2.804 0.215 - 2TET H38 88 1.431 2.813 0.232 - 3TET C45 89 1.477 3.065 -0.180 - 3TET O5 90 1.402 3.116 -0.095 - 3TET C46 91 1.429 2.952 -0.260 - 3TET C47 92 1.293 2.919 -0.257 - 3TET C48 93 1.245 2.823 -0.340 - 3TET C49 94 1.321 2.743 -0.421 - 3TET C50 95 1.271 2.618 -0.479 - 3TET C51 96 1.281 2.584 -0.615 - 3TET C52 97 1.252 2.455 -0.654 - 3TET C53 98 1.208 2.355 -0.568 - 3TET O6 99 1.165 2.231 -0.617 - 3TET C54 100 1.151 2.120 -0.525 - 3TET C55 101 1.203 2.388 -0.429 - 3TET C56 102 1.228 2.522 -0.386 - 3TET C57 103 1.334 2.675 -0.720 - 3TET C58 104 1.431 2.624 -0.804 - 3TET C59 105 1.479 2.712 -0.905 - 3TET C60 106 1.430 2.841 -0.910 - 3TET C61 107 1.331 2.891 -0.826 - 3TET C62 108 1.291 2.809 -0.728 - 3TET C63 109 1.269 3.033 -0.835 - 3TET N3 110 1.281 3.113 -0.713 - 3TET C64 111 1.127 3.021 -0.887 - 3TET C65 112 1.459 2.777 -0.429 - 3TET C66 113 1.512 2.882 -0.356 - 3TET H39 114 1.226 2.975 -0.192 - 3TET H40 115 1.136 2.818 -0.337 - 3TET H41 116 1.248 2.428 -0.759 - 3TET H42 117 1.219 2.135 -0.439 - 3TET H43 118 1.185 2.027 -0.572 - 3TET H44 119 1.049 2.108 -0.491 - 3TET H45 120 1.178 2.319 -0.349 - 3TET H46 121 1.215 2.549 -0.281 - 3TET H47 122 1.479 2.529 -0.787 - 3TET H48 123 1.564 2.678 -0.963 - 3TET H49 124 1.466 2.906 -0.989 - 3TET H50 125 1.214 2.840 -0.657 - 3TET H51 126 1.322 3.090 -0.913 - 3TET H52 127 1.312 3.068 -0.626 - 3TET H53 128 1.112 2.935 -0.954 - 3TET H54 129 1.105 3.114 -0.941 - 3TET H55 130 1.057 2.999 -0.805 - 3TET H56 131 1.526 2.737 -0.504 - 3TET H57 132 1.611 2.918 -0.379 - 4TET C67 133 1.245 3.249 -0.699 - 4TET O7 134 1.203 3.307 -0.798 - 4TET C68 135 1.253 3.323 -0.576 - 4TET C69 136 1.300 3.270 -0.460 - 4TET C70 137 1.329 3.342 -0.347 - 4TET C71 138 1.300 3.478 -0.344 - 4TET C72 139 1.327 3.566 -0.226 - 4TET C73 140 1.384 3.692 -0.235 - 4TET C74 141 1.409 3.764 -0.117 - 4TET C75 142 1.384 3.715 0.010 - 4TET O8 143 1.426 3.780 0.128 - 4TET C76 144 1.353 3.760 0.247 - 4TET C77 145 1.314 3.592 0.016 - 4TET C78 146 1.286 3.517 -0.101 - 4TET C79 147 1.436 3.754 -0.355 - 4TET C80 148 1.387 3.875 -0.410 - 4TET C81 149 1.452 3.920 -0.526 - 4TET C82 150 1.549 3.844 -0.595 - 4TET C83 151 1.585 3.723 -0.544 - 4TET C84 152 1.528 3.680 -0.427 - 4TET C85 153 1.694 3.645 -0.608 - 4TET N4 154 1.811 3.730 -0.614 - 4TET C86 155 1.655 3.598 -0.751 - 4TET C87 156 1.246 3.533 -0.460 - 4TET C88 157 1.228 3.464 -0.577 - 4TET H58 158 1.331 3.166 -0.471 - 4TET H59 159 1.367 3.294 -0.258 - 4TET H60 160 1.459 3.859 -0.132 - 4TET H61 161 1.393 3.833 0.319 - 4TET H62 162 1.375 3.660 0.286 - 4TET H63 163 1.246 3.773 0.228 - 4TET H64 164 1.277 3.545 0.107 - 4TET H65 165 1.237 3.420 -0.094 - 4TET H66 166 1.310 3.930 -0.355 - 4TET H67 167 1.426 4.016 -0.568 - 4TET H68 168 1.596 3.889 -0.682 - 4TET H69 169 1.552 3.582 -0.389 - 4TET H70 170 1.710 3.561 -0.540 - 4TET H71 171 1.808 3.813 -0.674 - 4TET H72 172 1.575 3.523 -0.743 - 4TET H73 173 1.739 3.551 -0.804 - 4TET H74 174 1.611 3.680 -0.808 - 4TET H75 175 1.221 3.639 -0.467 - 4TET H76 176 1.194 3.521 -0.662 - 5CAP C89 177 1.818 2.561 0.328 - 5CAP O9 178 1.710 2.620 0.402 - 5CAP H77 179 1.874 2.496 0.395 - 5CAP H78 180 1.881 2.639 0.287 - 5CAP H79 181 1.786 2.500 0.243 - 6CAP C90 182 2.066 3.448 -0.374 - 6CAP C91 183 2.087 3.573 -0.450 - 6CAP C92 184 2.215 3.573 -0.534 - 6CAP C93 185 2.088 3.687 -0.343 - 6CAP O10 186 1.964 3.568 -0.521 - 6CAP C94 187 1.941 3.686 -0.593 - 6CAP O11 188 2.025 3.762 -0.651 - 6CAP H80 189 2.140 3.435 -0.294 - 6CAP H81 190 2.070 3.361 -0.440 - 6CAP H82 191 1.967 3.452 -0.327 - 6CAP H83 192 2.294 3.567 -0.458 - 6CAP H84 193 2.234 3.663 -0.593 - 6CAP H85 194 2.212 3.484 -0.597 - 6CAP H86 195 2.171 3.673 -0.274 - 6CAP H87 196 2.116 3.780 -0.394 - 6CAP H88 197 1.989 3.690 -0.296 - 4.37237 4.37237 4.37237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24000.0 - 197 - 1TET C1 1 1.717 2.411 0.733 - 1TET O1 2 1.761 2.331 0.818 - 1TET C2 3 1.574 2.461 0.733 - 1TET C3 4 1.515 2.525 0.618 - 1TET C4 5 1.388 2.577 0.611 - 1TET C5 6 1.299 2.551 0.716 - 1TET C6 7 1.163 2.600 0.711 - 1TET C7 8 1.053 2.512 0.684 - 1TET C8 9 0.921 2.563 0.706 - 1TET C9 10 0.900 2.700 0.729 - 1TET O2 11 0.777 2.744 0.740 - 1TET C10 12 0.744 2.853 0.659 - 1TET C11 13 1.014 2.780 0.748 - 1TET C12 14 1.143 2.730 0.746 - 1TET C13 15 1.067 2.370 0.660 - 1TET C14 16 0.994 2.280 0.742 - 1TET C15 17 1.016 2.143 0.737 - 1TET C16 18 1.097 2.085 0.645 - 1TET C17 19 1.162 2.174 0.554 - 1TET C18 20 1.149 2.315 0.559 - 1TET C19 21 1.247 2.105 0.450 - 1TET N1 22 1.360 2.177 0.399 - 1TET C20 23 1.163 2.077 0.334 - 1TET C21 24 1.350 2.474 0.827 - 1TET C22 25 1.486 2.427 0.834 - 1TET H1 26 1.572 2.538 0.526 - 1TET H2 27 1.348 2.627 0.523 - 1TET H3 28 0.836 2.499 0.692 - 1TET H4 29 0.793 2.850 0.561 - 1TET H5 30 0.776 2.949 0.699 - 1TET H6 31 0.636 2.857 0.641 - 1TET H7 32 1.002 2.883 0.776 - 1TET H8 33 1.230 2.788 0.776 - 1TET H9 34 0.925 2.320 0.816 - 1TET H10 35 0.970 2.074 0.806 - 1TET H11 36 1.112 1.977 0.644 - 1TET H12 37 1.210 2.383 0.500 - 1TET H13 38 1.279 2.012 0.500 - 1TET H14 39 1.356 2.213 0.304 - 1TET H15 40 1.212 2.006 0.266 - 1TET H16 41 1.145 2.169 0.277 - 1TET H17 42 1.069 2.028 0.357 - 1TET H18 43 1.289 2.443 0.912 - 1TET H19 44 1.523 2.372 0.921 - 2TET C23 45 1.485 2.181 0.453 - 2TET O3 46 1.512 2.116 0.558 - 2TET C24 47 1.584 2.264 0.390 - 2TET C25 48 1.547 2.373 0.311 - 2TET C26 49 1.650 2.439 0.247 - 2TET C27 50 1.791 2.408 0.265 - 2TET C28 51 1.902 2.479 0.202 - 2TET C29 52 1.897 2.619 0.179 - 2TET C30 53 1.998 2.680 0.107 - 2TET C31 54 2.104 2.610 0.049 - 2TET O4 55 2.207 2.675 -0.014 - 2TET C32 56 2.268 2.610 -0.126 - 2TET C33 57 2.109 2.471 0.066 - 2TET C34 58 2.010 2.405 0.145 - 2TET C35 59 1.794 2.713 0.231 - 2TET C36 60 1.761 2.702 0.367 - 2TET C37 61 1.691 2.801 0.436 - 2TET C38 62 1.646 2.910 0.356 - 2TET C39 63 1.674 2.917 0.214 - 2TET C40 64 1.747 2.817 0.155 - 2TET C41 65 1.617 3.031 0.137 - 2TET N2 66 1.548 2.991 0.009 - 2TET C42 67 1.721 3.127 0.087 - 2TET C43 68 1.821 2.304 0.351 - 2TET C44 69 1.713 2.239 0.416 - 2TET H20 70 1.446 2.406 0.289 - 2TET H21 71 1.623 2.514 0.175 - 2TET H22 72 2.006 2.787 0.089 - 2TET H23 73 2.195 2.579 -0.202 - 2TET H24 74 2.332 2.526 -0.099 - 2TET H25 75 2.331 2.686 -0.174 - 2TET H26 76 2.187 2.411 0.021 - 2TET H27 77 2.004 2.297 0.151 - 2TET H28 78 1.807 2.621 0.425 - 2TET H29 79 1.675 2.798 0.543 - 2TET H30 80 1.581 2.980 0.406 - 2TET H31 81 1.774 2.819 0.050 - 2TET H32 82 1.550 3.077 0.210 - 2TET H33 83 1.605 2.977 -0.074 - 2TET H34 84 1.776 3.180 0.167 - 2TET H35 85 1.685 3.200 0.015 - 2TET H36 86 1.801 3.070 0.038 - 2TET H37 87 1.924 2.278 0.369 - 2TET H38 88 1.744 2.152 0.473 - 3TET C45 89 1.413 2.976 0.008 - 3TET O5 90 1.348 2.998 0.108 - 3TET C46 91 1.343 2.933 -0.123 - 3TET C47 92 1.203 2.937 -0.129 - 3TET C48 93 1.133 2.887 -0.239 - 3TET C49 94 1.206 2.841 -0.351 - 3TET C50 95 1.132 2.791 -0.473 - 3TET C51 96 1.166 2.830 -0.604 - 3TET C52 97 1.099 2.768 -0.709 - 3TET C53 98 1.000 2.669 -0.694 - 3TET O6 99 0.949 2.601 -0.809 - 3TET C54 100 0.861 2.487 -0.781 - 3TET C55 101 0.975 2.636 -0.562 - 3TET C56 102 1.034 2.697 -0.455 - 3TET C57 103 1.260 2.938 -0.648 - 3TET C58 104 1.350 2.925 -0.754 - 3TET C59 105 1.435 3.025 -0.785 - 3TET C60 106 1.446 3.140 -0.710 - 3TET C61 107 1.345 3.163 -0.608 - 3TET C62 108 1.257 3.062 -0.581 - 3TET C63 109 1.344 3.286 -0.525 - 3TET N3 110 1.356 3.398 -0.606 - 3TET C64 111 1.453 3.301 -0.423 - 3TET C65 112 1.348 2.848 -0.347 - 3TET C66 113 1.417 2.888 -0.235 - 3TET H39 114 1.141 2.973 -0.046 - 3TET H40 115 1.026 2.900 -0.236 - 3TET H41 116 1.129 2.794 -0.810 - 3TET H42 117 0.843 2.427 -0.870 - 3TET H43 118 0.768 2.517 -0.732 - 3TET H44 119 0.917 2.419 -0.716 - 3TET H45 120 0.904 2.561 -0.528 - 3TET H46 121 1.006 2.669 -0.354 - 3TET H47 122 1.361 2.834 -0.812 - 3TET H48 123 1.502 3.003 -0.868 - 3TET H49 124 1.523 3.214 -0.727 - 3TET H50 125 1.182 3.074 -0.504 - 3TET H51 126 1.247 3.296 -0.474 - 3TET H52 127 1.445 3.448 -0.616 - 3TET H53 128 1.439 3.384 -0.353 - 3TET H54 129 1.551 3.299 -0.471 - 3TET H55 130 1.448 3.210 -0.361 - 3TET H56 131 1.400 2.814 -0.436 - 3TET H57 132 1.524 2.895 -0.245 - 4TET C67 133 1.248 3.483 -0.626 - 4TET O7 134 1.125 3.449 -0.614 - 4TET C68 135 1.274 3.619 -0.677 - 4TET C69 136 1.183 3.726 -0.668 - 4TET C70 137 1.206 3.852 -0.721 - 4TET C71 138 1.331 3.880 -0.780 - 4TET C72 139 1.366 4.014 -0.832 - 4TET C73 140 1.494 4.073 -0.815 - 4TET C74 141 1.514 4.206 -0.862 - 4TET C75 142 1.411 4.277 -0.932 - 4TET O8 143 1.439 4.411 -0.968 - 4TET C76 144 1.340 4.510 -0.926 - 4TET C77 145 1.290 4.213 -0.947 - 4TET C78 146 1.275 4.087 -0.901 - 4TET C79 147 1.610 4.014 -0.736 - 4TET C80 148 1.740 4.052 -0.773 - 4TET C81 149 1.850 4.030 -0.691 - 4TET C82 150 1.830 3.962 -0.573 - 4TET C83 151 1.704 3.913 -0.536 - 4TET C84 152 1.588 3.950 -0.612 - 4TET C85 153 1.696 3.827 -0.417 - 4TET N4 154 1.628 3.701 -0.459 - 4TET C86 155 1.637 3.889 -0.295 - 4TET C87 156 1.424 3.777 -0.797 - 4TET C88 157 1.392 3.651 -0.746 - 4TET H58 158 1.093 3.708 -0.610 - 4TET H59 159 1.129 3.928 -0.705 - 4TET H60 160 1.602 4.268 -0.844 - 4TET H61 161 1.360 4.605 -0.979 - 4TET H62 162 1.342 4.531 -0.819 - 4TET H63 163 1.244 4.474 -0.963 - 4TET H64 164 1.217 4.270 -1.004 - 4TET H65 165 1.177 4.042 -0.922 - 4TET H66 166 1.749 4.096 -0.872 - 4TET H67 167 1.952 4.061 -0.714 - 4TET H68 168 1.923 3.936 -0.523 - 4TET H69 169 1.488 3.926 -0.578 - 4TET H70 170 1.796 3.801 -0.385 - 4TET H71 171 1.531 3.715 -0.489 - 4TET H72 172 1.695 3.977 -0.267 - 4TET H73 173 1.633 3.816 -0.213 - 4TET H74 174 1.534 3.926 -0.308 - 4TET H75 175 1.514 3.796 -0.855 - 4TET H76 176 1.462 3.570 -0.757 - 5CAP C89 177 1.936 2.447 0.654 - 5CAP O9 178 1.793 2.463 0.633 - 5CAP H77 179 1.954 2.339 0.660 - 5CAP H78 180 1.988 2.508 0.729 - 5CAP H79 181 1.980 2.486 0.562 - 6CAP C90 182 2.031 3.582 -0.657 - 6CAP C91 183 1.880 3.541 -0.660 - 6CAP C92 184 1.875 3.383 -0.651 - 6CAP C93 185 1.817 3.605 -0.783 - 6CAP O10 186 1.817 3.603 -0.543 - 6CAP C94 187 1.688 3.603 -0.532 - 6CAP O11 188 1.613 3.521 -0.580 - 6CAP H80 189 2.056 3.689 -0.656 - 6CAP H81 190 2.084 3.532 -0.738 - 6CAP H82 191 2.083 3.543 -0.569 - 6CAP H83 192 1.918 3.346 -0.558 - 6CAP H84 193 1.934 3.339 -0.732 - 6CAP H85 194 1.774 3.344 -0.658 - 6CAP H86 195 1.713 3.578 -0.803 - 6CAP H87 196 1.810 3.715 -0.780 - 6CAP H88 197 1.874 3.579 -0.873 - 4.36138 4.36138 4.36138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26000.0 - 197 - 1TET C1 1 1.760 2.157 0.802 - 1TET O1 2 1.846 2.136 0.891 - 1TET C2 3 1.672 2.272 0.824 - 1TET C3 4 1.603 2.326 0.719 - 1TET C4 5 1.514 2.436 0.729 - 1TET C5 6 1.489 2.494 0.859 - 1TET C6 7 1.398 2.603 0.872 - 1TET C7 8 1.254 2.583 0.850 - 1TET C8 9 1.174 2.696 0.845 - 1TET C9 10 1.227 2.828 0.850 - 1TET O2 11 1.139 2.933 0.827 - 1TET C10 12 1.192 3.066 0.867 - 1TET C11 13 1.365 2.846 0.867 - 1TET C12 14 1.450 2.733 0.875 - 1TET C13 15 1.195 2.454 0.831 - 1TET C14 16 1.131 2.398 0.937 - 1TET C15 17 1.060 2.279 0.914 - 1TET C16 18 1.049 2.217 0.786 - 1TET C17 19 1.117 2.278 0.684 - 1TET C18 20 1.182 2.396 0.706 - 1TET C19 21 1.099 2.225 0.547 - 1TET N1 22 1.225 2.243 0.477 - 1TET C20 23 0.986 2.298 0.471 - 1TET C21 24 1.560 2.443 0.969 - 1TET C22 25 1.654 2.337 0.952 - 1TET H1 26 1.628 2.285 0.621 - 1TET H2 27 1.480 2.483 0.637 - 1TET H3 28 1.069 2.679 0.828 - 1TET H4 29 1.242 3.055 0.964 - 1TET H5 30 1.106 3.132 0.877 - 1TET H6 31 1.256 3.106 0.789 - 1TET H7 32 1.407 2.945 0.859 - 1TET H8 33 1.556 2.743 0.895 - 1TET H9 34 1.137 2.444 1.035 - 1TET H10 35 1.018 2.238 1.005 - 1TET H11 36 0.997 2.126 0.758 - 1TET H12 37 1.223 2.439 0.614 - 1TET H13 38 1.077 2.117 0.558 - 1TET H14 39 1.241 2.325 0.420 - 1TET H15 40 0.990 2.408 0.472 - 1TET H16 41 0.902 2.267 0.533 - 1TET H17 42 0.967 2.260 0.370 - 1TET H18 43 1.543 2.460 1.075 - 1TET H19 44 1.698 2.293 1.042 - 2TET C23 45 1.322 2.147 0.467 - 2TET O3 46 1.309 2.033 0.508 - 2TET C24 47 1.445 2.192 0.399 - 2TET C25 48 1.468 2.331 0.354 - 2TET C26 49 1.582 2.364 0.283 - 2TET C27 50 1.682 2.273 0.260 - 2TET C28 51 1.805 2.306 0.186 - 2TET C29 52 1.863 2.432 0.198 - 2TET C30 53 1.978 2.455 0.123 - 2TET C31 54 2.040 2.363 0.029 - 2TET O4 55 2.156 2.396 -0.035 - 2TET C32 56 2.234 2.294 -0.101 - 2TET C33 57 1.971 2.241 0.015 - 2TET C34 58 1.855 2.215 0.088 - 2TET C35 59 1.828 2.543 0.288 - 2TET C36 60 1.800 2.524 0.423 - 2TET C37 61 1.755 2.632 0.497 - 2TET C38 62 1.735 2.757 0.436 - 2TET C39 63 1.770 2.780 0.305 - 2TET C40 64 1.817 2.668 0.232 - 2TET C41 65 1.766 2.923 0.237 - 2TET N2 66 1.694 2.932 0.118 - 2TET C42 67 1.897 2.975 0.196 - 2TET C43 68 1.657 2.138 0.305 - 2TET C44 69 1.546 2.101 0.377 - 2TET H20 70 1.405 2.415 0.380 - 2TET H21 71 1.588 2.463 0.240 - 2TET H22 72 2.027 2.552 0.122 - 2TET H23 73 2.247 2.199 -0.047 - 2TET H24 74 2.338 2.323 -0.112 - 2TET H25 75 2.200 2.271 -0.202 - 2TET H26 76 2.011 2.165 -0.051 - 2TET H27 77 1.817 2.115 0.074 - 2TET H28 78 1.807 2.423 0.461 - 2TET H29 79 1.728 2.622 0.602 - 2TET H30 80 1.688 2.837 0.492 - 2TET H31 81 1.850 2.679 0.130 - 2TET H32 82 1.735 2.994 0.314 - 2TET H33 83 1.739 2.901 0.031 - 2TET H34 84 1.969 2.945 0.270 - 2TET H35 85 1.896 3.085 0.198 - 2TET H36 86 1.937 2.940 0.100 - 2TET H37 87 1.729 2.058 0.293 - 2TET H38 88 1.548 1.999 0.414 - 3TET C45 89 1.569 2.986 0.094 - 3TET O5 90 1.504 3.029 0.187 - 3TET C46 91 1.512 2.958 -0.037 - 3TET C47 92 1.368 2.950 -0.051 - 3TET C48 93 1.315 2.935 -0.174 - 3TET C49 94 1.391 2.931 -0.288 - 3TET C50 95 1.326 2.912 -0.419 - 3TET C51 96 1.357 2.980 -0.534 - 3TET C52 97 1.305 2.949 -0.653 - 3TET C53 98 1.210 2.845 -0.669 - 3TET O6 99 1.178 2.813 -0.799 - 3TET C54 100 1.080 2.698 -0.826 - 3TET C55 101 1.175 2.775 -0.551 - 3TET C56 102 1.230 2.811 -0.429 - 3TET C57 103 1.452 3.098 -0.536 - 3TET C58 104 1.545 3.111 -0.639 - 3TET C59 105 1.620 3.232 -0.652 - 3TET C60 106 1.596 3.336 -0.558 - 3TET C61 107 1.507 3.325 -0.455 - 3TET C62 108 1.432 3.206 -0.443 - 3TET C63 109 1.471 3.445 -0.374 - 3TET N3 110 1.423 3.548 -0.461 - 3TET C64 111 1.597 3.501 -0.298 - 3TET C65 112 1.530 2.941 -0.277 - 3TET C66 113 1.586 2.950 -0.151 - 3TET H39 114 1.302 2.960 0.036 - 3TET H40 115 1.208 2.921 -0.184 - 3TET H41 116 1.344 3.000 -0.740 - 3TET H42 117 0.993 2.734 -0.770 - 3TET H43 118 1.121 2.600 -0.800 - 3TET H44 119 1.062 2.692 -0.934 - 3TET H45 120 1.108 2.690 -0.554 - 3TET H46 121 1.193 2.755 -0.343 - 3TET H47 122 1.558 3.029 -0.709 - 3TET H48 123 1.697 3.257 -0.724 - 3TET H49 124 1.652 3.428 -0.570 - 3TET H50 125 1.368 3.199 -0.356 - 3TET H51 126 1.390 3.413 -0.307 - 3TET H52 127 1.487 3.580 -0.532 - 3TET H53 128 1.656 3.561 -0.368 - 3TET H54 129 1.660 3.416 -0.267 - 3TET H55 130 1.557 3.553 -0.212 - 3TET H56 131 1.595 2.926 -0.362 - 3TET H57 132 1.694 2.951 -0.142 - 4TET C67 133 1.315 3.629 -0.437 - 4TET O7 134 1.256 3.623 -0.327 - 4TET C68 135 1.258 3.726 -0.534 - 4TET C69 136 1.186 3.831 -0.486 - 4TET C70 137 1.135 3.924 -0.575 - 4TET C71 138 1.160 3.914 -0.716 - 4TET C72 139 1.097 4.009 -0.810 - 4TET C73 140 1.162 4.045 -0.939 - 4TET C74 141 1.093 4.128 -1.031 - 4TET C75 142 0.965 4.180 -1.007 - 4TET O8 143 0.895 4.259 -1.091 - 4TET C76 144 0.942 4.270 -1.225 - 4TET C77 145 0.913 4.153 -0.879 - 4TET C78 146 0.976 4.069 -0.782 - 4TET C79 147 1.293 4.003 -0.980 - 4TET C80 148 1.311 3.946 -1.111 - 4TET C81 149 1.436 3.905 -1.156 - 4TET C82 150 1.543 3.913 -1.072 - 4TET C83 151 1.531 3.971 -0.940 - 4TET C84 152 1.408 4.018 -0.899 - 4TET C85 153 1.653 3.973 -0.850 - 4TET N4 154 1.633 3.881 -0.741 - 4TET C86 155 1.684 4.118 -0.798 - 4TET C87 156 1.229 3.807 -0.754 - 4TET C88 157 1.285 3.712 -0.670 - 4TET H58 158 1.181 3.845 -0.378 - 4TET H59 159 1.071 4.000 -0.531 - 4TET H60 160 1.139 4.146 -1.127 - 4TET H61 161 0.861 4.318 -1.280 - 4TET H62 162 0.959 4.174 -1.276 - 4TET H63 163 1.033 4.332 -1.234 - 4TET H64 164 0.815 4.197 -0.859 - 4TET H65 165 0.928 4.051 -0.687 - 4TET H66 166 1.227 3.935 -1.179 - 4TET H67 167 1.448 3.862 -1.255 - 4TET H68 168 1.640 3.876 -1.101 - 4TET H69 169 1.410 4.057 -0.798 - 4TET H70 170 1.734 3.939 -0.914 - 4TET H71 171 1.570 3.910 -0.666 - 4TET H72 172 1.693 4.189 -0.881 - 4TET H73 173 1.773 4.119 -0.734 - 4TET H74 174 1.602 4.159 -0.738 - 4TET H75 175 1.241 3.786 -0.860 - 4TET H76 176 1.346 3.641 -0.725 - 5CAP C89 177 1.846 1.992 0.652 - 5CAP O9 178 1.752 2.092 0.686 - 5CAP H77 179 1.808 1.896 0.689 - 5CAP H78 180 1.944 1.997 0.701 - 5CAP H79 181 1.854 1.987 0.543 - 6CAP C90 182 1.711 3.561 -1.055 - 6CAP C91 183 1.678 3.563 -0.904 - 6CAP C92 184 1.798 3.492 -0.838 - 6CAP C93 185 1.546 3.496 -0.893 - 6CAP O10 186 1.664 3.700 -0.875 - 6CAP C94 187 1.629 3.747 -0.756 - 6CAP O11 188 1.595 3.683 -0.658 - 6CAP H80 189 1.648 3.629 -1.111 - 6CAP H81 190 1.693 3.461 -1.097 - 6CAP H82 191 1.814 3.589 -1.076 - 6CAP H83 192 1.805 3.385 -0.862 - 6CAP H84 193 1.797 3.510 -0.730 - 6CAP H85 194 1.890 3.537 -0.877 - 6CAP H86 195 1.509 3.490 -0.790 - 6CAP H87 196 1.469 3.544 -0.953 - 6CAP H88 197 1.554 3.389 -0.917 - 4.35348 4.35348 4.35348 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32000.0 - 197 - 1TET C1 1 1.452 1.999 0.670 - 1TET O1 2 1.408 1.909 0.745 - 1TET C2 3 1.401 2.136 0.690 - 1TET C3 4 1.453 2.241 0.618 - 1TET C4 5 1.393 2.370 0.632 - 1TET C5 6 1.298 2.394 0.726 - 1TET C6 7 1.264 2.539 0.756 - 1TET C7 8 1.216 2.630 0.658 - 1TET C8 9 1.200 2.765 0.690 - 1TET C9 10 1.226 2.811 0.817 - 1TET O2 11 1.211 2.944 0.841 - 1TET C10 12 1.189 2.989 0.977 - 1TET C11 13 1.265 2.716 0.916 - 1TET C12 14 1.286 2.584 0.887 - 1TET C13 15 1.182 2.585 0.529 - 1TET C14 16 1.075 2.500 0.510 - 1TET C15 17 1.038 2.464 0.385 - 1TET C16 18 1.101 2.507 0.271 - 1TET C17 19 1.215 2.597 0.286 - 1TET C18 20 1.247 2.645 0.412 - 1TET C19 21 1.304 2.623 0.164 - 1TET N1 22 1.438 2.601 0.200 - 1TET C20 23 1.284 2.765 0.103 - 1TET C21 24 1.245 2.289 0.795 - 1TET C22 25 1.299 2.162 0.782 - 1TET H1 26 1.531 2.228 0.543 - 1TET H2 27 1.432 2.456 0.578 - 1TET H3 28 1.167 2.838 0.617 - 1TET H4 29 1.272 2.961 1.042 - 1TET H5 30 1.097 2.949 1.020 - 1TET H6 31 1.187 3.099 0.982 - 1TET H7 32 1.289 2.748 1.017 - 1TET H8 33 1.321 2.516 0.963 - 1TET H9 34 1.024 2.452 0.592 - 1TET H10 35 0.957 2.393 0.377 - 1TET H11 36 1.065 2.481 0.172 - 1TET H12 37 1.340 2.700 0.416 - 1TET H13 38 1.287 2.547 0.087 - 1TET H14 39 1.456 2.608 0.301 - 1TET H15 40 1.182 2.776 0.065 - 1TET H16 41 1.349 2.756 0.014 - 1TET H17 42 1.315 2.842 0.173 - 1TET H18 43 1.157 2.306 0.856 - 1TET H19 44 1.258 2.075 0.834 - 2TET C23 45 1.533 2.545 0.112 - 2TET O3 46 1.503 2.537 -0.005 - 2TET C24 47 1.668 2.509 0.158 - 2TET C25 48 1.774 2.497 0.065 - 2TET C26 49 1.904 2.465 0.114 - 2TET C27 50 1.932 2.441 0.249 - 2TET C28 51 2.064 2.406 0.292 - 2TET C29 52 2.126 2.471 0.404 - 2TET C30 53 2.252 2.427 0.450 - 2TET C31 54 2.317 2.322 0.379 - 2TET O4 55 2.434 2.276 0.421 - 2TET C32 56 2.495 2.324 0.536 - 2TET C33 57 2.258 2.257 0.274 - 2TET C34 58 2.129 2.298 0.229 - 2TET C35 59 2.070 2.595 0.469 - 2TET C36 60 2.077 2.609 0.606 - 2TET C37 61 2.024 2.723 0.667 - 2TET C38 62 1.959 2.819 0.597 - 2TET C39 63 1.969 2.816 0.454 - 2TET C40 64 2.019 2.698 0.390 - 2TET C41 65 1.906 2.932 0.373 - 2TET N2 66 1.805 2.888 0.274 - 2TET C42 67 2.018 3.006 0.298 - 2TET C43 68 1.824 2.450 0.338 - 2TET C44 69 1.693 2.485 0.294 - 2TET H20 70 1.766 2.515 -0.041 - 2TET H21 71 1.981 2.446 0.039 - 2TET H22 72 2.307 2.475 0.530 - 2TET H23 73 2.429 2.300 0.620 - 2TET H24 74 2.515 2.431 0.534 - 2TET H25 75 2.589 2.273 0.558 - 2TET H26 76 2.311 2.178 0.221 - 2TET H27 77 2.081 2.251 0.143 - 2TET H28 78 2.122 2.526 0.658 - 2TET H29 79 2.021 2.731 0.776 - 2TET H30 80 1.917 2.907 0.645 - 2TET H31 81 1.995 2.685 0.285 - 2TET H32 82 1.857 2.994 0.449 - 2TET H33 83 1.853 2.842 0.198 - 2TET H34 84 2.101 3.026 0.368 - 2TET H35 85 1.990 3.100 0.252 - 2TET H36 86 2.051 2.940 0.217 - 2TET H37 87 1.837 2.428 0.443 - 2TET H38 88 1.618 2.486 0.374 - 3TET C45 89 1.699 2.971 0.241 - 3TET O5 90 1.653 3.051 0.322 - 3TET C46 91 1.641 2.967 0.107 - 3TET C47 92 1.530 3.053 0.074 - 3TET C48 93 1.469 3.038 -0.053 - 3TET C49 94 1.514 2.942 -0.137 - 3TET C50 95 1.447 2.918 -0.269 - 3TET C51 96 1.390 3.022 -0.356 - 3TET C52 97 1.328 2.982 -0.475 - 3TET C53 98 1.321 2.851 -0.517 - 3TET O6 99 1.250 2.828 -0.629 - 3TET C54 100 1.305 2.728 -0.721 - 3TET C55 101 1.377 2.755 -0.437 - 3TET C56 102 1.438 2.788 -0.314 - 3TET C57 103 1.416 3.163 -0.336 - 3TET C58 104 1.544 3.200 -0.304 - 3TET C59 105 1.562 3.343 -0.271 - 3TET C60 106 1.454 3.432 -0.279 - 3TET C61 107 1.325 3.390 -0.317 - 3TET C62 108 1.309 3.259 -0.347 - 3TET C63 109 1.212 3.491 -0.314 - 3TET N3 110 1.187 3.532 -0.450 - 3TET C64 111 1.226 3.614 -0.221 - 3TET C65 112 1.626 2.871 -0.108 - 3TET C66 113 1.686 2.873 0.020 - 3TET H39 114 1.485 3.118 0.149 - 3TET H40 115 1.380 3.094 -0.074 - 3TET H41 116 1.287 3.061 -0.536 - 3TET H42 117 1.270 2.745 -0.823 - 3TET H43 118 1.276 2.631 -0.682 - 3TET H44 119 1.415 2.730 -0.725 - 3TET H45 120 1.362 2.652 -0.468 - 3TET H46 121 1.473 2.710 -0.246 - 3TET H47 122 1.628 3.132 -0.310 - 3TET H48 123 1.656 3.376 -0.229 - 3TET H49 124 1.468 3.533 -0.242 - 3TET H50 125 1.210 3.219 -0.367 - 3TET H51 126 1.131 3.433 -0.271 - 3TET H52 127 1.263 3.581 -0.498 - 3TET H53 128 1.236 3.583 -0.117 - 3TET H54 129 1.126 3.657 -0.233 - 3TET H55 130 1.302 3.686 -0.252 - 3TET H56 131 1.666 2.799 -0.178 - 3TET H57 132 1.764 2.798 0.033 - 4TET C67 133 1.072 3.511 -0.518 - 4TET O7 134 0.981 3.456 -0.458 - 4TET C68 135 1.062 3.548 -0.659 - 4TET C69 136 0.945 3.600 -0.707 - 4TET C70 137 0.932 3.628 -0.842 - 4TET C71 138 1.043 3.617 -0.934 - 4TET C72 139 1.018 3.638 -1.080 - 4TET C73 140 1.110 3.702 -1.171 - 4TET C74 141 1.065 3.719 -1.299 - 4TET C75 142 0.948 3.667 -1.356 - 4TET O8 143 0.916 3.704 -1.482 - 4TET C76 144 0.798 3.640 -1.540 - 4TET C77 145 0.862 3.605 -1.267 - 4TET C78 146 0.890 3.595 -1.130 - 4TET C79 147 1.234 3.763 -1.119 - 4TET C80 148 1.358 3.739 -1.187 - 4TET C81 149 1.477 3.796 -1.146 - 4TET C82 150 1.480 3.870 -1.036 - 4TET C83 151 1.361 3.904 -0.970 - 4TET C84 152 1.240 3.848 -1.008 - 4TET C85 153 1.372 4.010 -0.857 - 4TET N4 154 1.323 3.943 -0.735 - 4TET C86 155 1.292 4.137 -0.884 - 4TET C87 156 1.164 3.574 -0.880 - 4TET C88 157 1.175 3.542 -0.746 - 4TET H58 158 0.859 3.607 -0.640 - 4TET H59 159 0.839 3.670 -0.879 - 4TET H60 160 1.111 3.785 -1.373 - 4TET H61 161 0.785 3.687 -1.638 - 4TET H62 162 0.706 3.657 -1.484 - 4TET H63 163 0.813 3.532 -1.546 - 4TET H64 164 0.770 3.562 -1.301 - 4TET H65 165 0.810 3.563 -1.064 - 4TET H66 166 1.364 3.676 -1.276 - 4TET H67 167 1.572 3.783 -1.197 - 4TET H68 168 1.579 3.894 -0.998 - 4TET H69 169 1.144 3.875 -0.967 - 4TET H70 170 1.477 4.035 -0.842 - 4TET H71 171 1.222 3.933 -0.719 - 4TET H72 172 1.184 4.123 -0.880 - 4TET H73 173 1.309 4.167 -0.988 - 4TET H74 174 1.309 4.225 -0.821 - 4TET H75 175 1.242 3.553 -0.953 - 4TET H76 176 1.265 3.494 -0.709 - 5CAP C89 177 1.609 1.849 0.555 - 5CAP O9 178 1.553 1.988 0.574 - 5CAP H77 179 1.653 1.821 0.651 - 5CAP H78 180 1.680 1.847 0.473 - 5CAP H79 181 1.526 1.778 0.547 - 6CAP C90 182 1.553 3.599 -0.725 - 6CAP C91 183 1.617 3.734 -0.672 - 6CAP C92 184 1.748 3.760 -0.748 - 6CAP C93 185 1.652 3.712 -0.522 - 6CAP O10 186 1.534 3.852 -0.693 - 6CAP C94 187 1.405 3.849 -0.669 - 6CAP O11 188 1.350 3.782 -0.577 - 6CAP H80 189 1.631 3.525 -0.745 - 6CAP H81 190 1.495 3.615 -0.817 - 6CAP H82 191 1.484 3.570 -0.646 - 6CAP H83 192 1.729 3.778 -0.855 - 6CAP H84 193 1.818 3.677 -0.736 - 6CAP H85 194 1.800 3.845 -0.704 - 6CAP H86 195 1.562 3.699 -0.462 - 6CAP H87 196 1.712 3.623 -0.503 - 6CAP H88 197 1.710 3.796 -0.483 - 4.37121 4.37121 4.37121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34000.0 - 197 - 1TET C1 1 2.389 2.845 1.129 - 1TET O1 2 2.481 2.765 1.094 - 1TET C2 3 2.248 2.797 1.138 - 1TET C3 4 2.144 2.890 1.149 - 1TET C4 5 2.012 2.844 1.167 - 1TET C5 6 1.987 2.706 1.171 - 1TET C6 7 1.847 2.664 1.192 - 1TET C7 8 1.744 2.702 1.105 - 1TET C8 9 1.614 2.656 1.142 - 1TET C9 10 1.589 2.577 1.257 - 1TET O2 11 1.469 2.534 1.300 - 1TET C10 12 1.347 2.590 1.244 - 1TET C11 13 1.697 2.536 1.332 - 1TET C12 14 1.822 2.585 1.307 - 1TET C13 15 1.756 2.776 0.979 - 1TET C14 16 1.863 2.754 0.887 - 1TET C15 17 1.870 2.815 0.766 - 1TET C16 18 1.780 2.914 0.729 - 1TET C17 19 1.676 2.944 0.814 - 1TET C18 20 1.667 2.873 0.936 - 1TET C19 21 1.571 3.047 0.768 - 1TET N1 22 1.508 2.988 0.652 - 1TET C20 23 1.631 3.186 0.736 - 1TET C21 24 2.094 2.615 1.150 - 1TET C22 25 2.227 2.658 1.138 - 1TET H1 26 2.171 2.995 1.143 - 1TET H2 27 1.929 2.913 1.179 - 1TET H3 28 1.529 2.674 1.076 - 1TET H4 29 1.342 2.574 1.136 - 1TET H5 30 1.338 2.695 1.271 - 1TET H6 31 1.262 2.539 1.288 - 1TET H7 32 1.684 2.485 1.428 - 1TET H8 33 1.895 2.569 1.384 - 1TET H9 34 1.948 2.687 0.902 - 1TET H10 35 1.957 2.788 0.705 - 1TET H11 36 1.788 2.963 0.632 - 1TET H12 37 1.583 2.897 1.001 - 1TET H13 38 1.501 3.056 0.851 - 1TET H14 39 1.558 3.005 0.564 - 1TET H15 40 1.724 3.173 0.679 - 1TET H16 41 1.654 3.245 0.824 - 1TET H17 42 1.569 3.249 0.672 - 1TET H18 43 2.075 2.508 1.145 - 1TET H19 44 2.310 2.589 1.123 - 2TET C23 45 1.392 2.903 0.655 - 2TET O3 46 1.352 2.891 0.769 - 2TET C24 47 1.348 2.822 0.543 - 2TET C25 48 1.229 2.748 0.552 - 2TET C26 49 1.193 2.661 0.449 - 2TET C27 50 1.275 2.648 0.333 - 2TET C28 51 1.241 2.553 0.228 - 2TET C29 52 1.211 2.593 0.094 - 2TET C30 53 1.191 2.503 -0.009 - 2TET C31 54 1.191 2.362 0.020 - 2TET O4 55 1.180 2.265 -0.073 - 2TET C32 56 1.113 2.298 -0.196 - 2TET C33 57 1.217 2.324 0.149 - 2TET C34 58 1.243 2.412 0.251 - 2TET C35 59 1.200 2.737 0.062 - 2TET C36 60 1.117 2.821 0.133 - 2TET C37 61 1.107 2.954 0.106 - 2TET C38 62 1.180 3.011 0.004 - 2TET C39 63 1.266 2.928 -0.072 - 2TET C40 64 1.273 2.794 -0.038 - 2TET C41 65 1.357 2.987 -0.177 - 2TET N2 66 1.344 2.912 -0.301 - 2TET C42 67 1.499 2.980 -0.125 - 2TET C43 68 1.401 2.709 0.336 - 2TET C44 69 1.433 2.804 0.432 - 2TET H20 70 1.168 2.762 0.640 - 2TET H21 71 1.105 2.599 0.451 - 2TET H22 72 1.162 2.537 -0.108 - 2TET H23 73 1.170 2.378 -0.243 - 2TET H24 74 1.009 2.326 -0.181 - 2TET H25 75 1.113 2.216 -0.268 - 2TET H26 76 1.205 2.219 0.173 - 2TET H27 77 1.257 2.379 0.353 - 2TET H28 78 1.063 2.780 0.218 - 2TET H29 79 1.030 3.005 0.161 - 2TET H30 80 1.170 3.116 -0.022 - 2TET H31 81 1.335 2.729 -0.099 - 2TET H32 82 1.331 3.093 -0.196 - 2TET H33 83 1.421 2.851 -0.327 - 2TET H34 84 1.567 3.038 -0.188 - 2TET H35 85 1.537 2.877 -0.122 - 2TET H36 86 1.511 3.022 -0.024 - 2TET H37 87 1.457 2.691 0.244 - 2TET H38 88 1.523 2.864 0.428 - 3TET C45 89 1.243 2.949 -0.385 - 3TET O5 90 1.147 3.007 -0.342 - 3TET C46 91 1.240 2.910 -0.528 - 3TET C47 92 1.156 2.984 -0.619 - 3TET C48 93 1.152 2.947 -0.752 - 3TET C49 94 1.234 2.841 -0.807 - 3TET C50 95 1.231 2.812 -0.955 - 3TET C51 96 1.347 2.800 -1.035 - 3TET C52 97 1.320 2.770 -1.172 - 3TET C53 98 1.195 2.737 -1.223 - 3TET O6 99 1.175 2.711 -1.356 - 3TET C54 100 1.044 2.685 -1.403 - 3TET C55 101 1.091 2.748 -1.132 - 3TET C56 102 1.106 2.791 -1.000 - 3TET C57 103 1.484 2.795 -0.983 - 3TET C58 104 1.562 2.683 -1.001 - 3TET C59 105 1.696 2.685 -0.949 - 3TET C60 106 1.743 2.798 -0.881 - 3TET C61 107 1.661 2.911 -0.860 - 3TET C62 108 1.530 2.912 -0.918 - 3TET C63 109 1.727 3.029 -0.792 - 3TET N3 110 1.628 3.125 -0.733 - 3TET C64 111 1.819 3.093 -0.889 - 3TET C65 112 1.318 2.766 -0.711 - 3TET C66 113 1.318 2.802 -0.575 - 3TET H39 114 1.078 3.048 -0.582 - 3TET H40 115 1.089 3.004 -0.820 - 3TET H41 116 1.402 2.756 -1.243 - 3TET H42 117 1.056 2.655 -1.508 - 3TET H43 118 0.988 2.779 -1.402 - 3TET H44 119 1.001 2.602 -1.345 - 3TET H45 120 0.986 2.734 -1.157 - 3TET H46 121 1.017 2.801 -0.937 - 3TET H47 122 1.515 2.598 -1.050 - 3TET H48 123 1.765 2.604 -0.971 - 3TET H49 124 1.845 2.784 -0.848 - 3TET H50 125 1.467 3.000 -0.916 - 3TET H51 126 1.787 2.997 -0.707 - 3TET H52 127 1.616 3.215 -0.779 - 3TET H53 128 1.856 3.185 -0.845 - 3TET H54 129 1.761 3.124 -0.976 - 3TET H55 130 1.895 3.023 -0.927 - 3TET H56 131 1.372 2.681 -0.753 - 3TET H57 132 1.367 2.738 -0.502 - 4TET C67 133 1.559 3.107 -0.613 - 4TET O7 134 1.592 3.016 -0.539 - 4TET C68 135 1.456 3.201 -0.570 - 4TET C69 136 1.438 3.232 -0.432 - 4TET C70 137 1.337 3.319 -0.391 - 4TET C71 138 1.252 3.388 -0.482 - 4TET C72 139 1.137 3.467 -0.431 - 4TET C73 140 1.107 3.594 -0.487 - 4TET C74 141 0.996 3.669 -0.431 - 4TET C75 142 0.913 3.604 -0.331 - 4TET O8 143 0.798 3.658 -0.277 - 4TET C76 144 0.839 3.760 -0.181 - 4TET C77 145 0.944 3.480 -0.287 - 4TET C78 146 1.055 3.413 -0.333 - 4TET C79 147 1.192 3.670 -0.582 - 4TET C80 148 1.133 3.753 -0.683 - 4TET C81 149 1.215 3.814 -0.785 - 4TET C82 150 1.352 3.806 -0.766 - 4TET C83 151 1.417 3.725 -0.668 - 4TET C84 152 1.334 3.655 -0.580 - 4TET C85 153 1.566 3.700 -0.676 - 4TET N4 154 1.584 3.553 -0.708 - 4TET C86 155 1.622 3.721 -0.535 - 4TET C87 156 1.266 3.352 -0.621 - 4TET C88 157 1.369 3.258 -0.659 - 4TET H58 158 1.498 3.192 -0.351 - 4TET H59 159 1.322 3.327 -0.283 - 4TET H60 160 0.982 3.768 -0.470 - 4TET H61 161 0.912 3.708 -0.119 - 4TET H62 162 0.768 3.806 -0.113 - 4TET H63 163 0.881 3.839 -0.245 - 4TET H64 164 0.877 3.430 -0.218 - 4TET H65 165 1.075 3.311 -0.300 - 4TET H66 166 1.026 3.762 -0.697 - 4TET H67 167 1.174 3.880 -0.860 - 4TET H68 168 1.414 3.856 -0.839 - 4TET H69 169 1.379 3.592 -0.504 - 4TET H70 170 1.617 3.762 -0.750 - 4TET H71 171 1.522 3.490 -0.658 - 4TET H72 172 1.729 3.699 -0.531 - 4TET H73 173 1.573 3.650 -0.468 - 4TET H74 174 1.595 3.822 -0.501 - 4TET H75 175 1.193 3.389 -0.691 - 4TET H76 176 1.378 3.241 -0.766 - 5CAP C89 177 2.549 3.021 1.149 - 5CAP O9 178 2.411 2.982 1.155 - 5CAP H77 179 2.556 3.129 1.157 - 5CAP H78 180 2.598 2.973 1.063 - 5CAP H79 181 2.605 2.985 1.235 - 6CAP C90 182 1.700 3.679 -1.132 - 6CAP C91 183 1.659 3.550 -1.068 - 6CAP C92 184 1.760 3.443 -1.092 - 6CAP C93 185 1.512 3.518 -1.118 - 6CAP O10 186 1.647 3.594 -0.927 - 6CAP C94 187 1.611 3.504 -0.835 - 6CAP O11 188 1.596 3.382 -0.844 - 6CAP H80 189 1.654 3.769 -1.093 - 6CAP H81 190 1.670 3.678 -1.237 - 6CAP H82 191 1.809 3.685 -1.123 - 6CAP H83 192 1.712 3.346 -1.087 - 6CAP H84 193 1.844 3.447 -1.021 - 6CAP H85 194 1.792 3.458 -1.196 - 6CAP H86 195 1.479 3.423 -1.076 - 6CAP H87 196 1.439 3.593 -1.086 - 6CAP H88 197 1.509 3.516 -1.226 - 4.38910 4.38910 4.38910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38000.0 - 197 - 1TET C1 1 1.591 3.165 0.706 - 1TET O1 2 1.569 3.278 0.670 - 1TET C2 3 1.505 3.106 0.814 - 1TET C3 4 1.384 3.170 0.851 - 1TET C4 5 1.299 3.117 0.946 - 1TET C5 6 1.328 2.993 1.005 - 1TET C6 7 1.238 2.944 1.110 - 1TET C7 8 1.192 2.810 1.117 - 1TET C8 9 1.123 2.754 1.225 - 1TET C9 10 1.090 2.834 1.330 - 1TET O2 11 1.035 2.774 1.437 - 1TET C10 12 0.901 2.808 1.478 - 1TET C11 13 1.126 2.972 1.328 - 1TET C12 14 1.209 3.022 1.223 - 1TET C13 15 1.212 2.721 0.998 - 1TET C14 16 1.250 2.591 1.018 - 1TET C15 17 1.230 2.495 0.923 - 1TET C16 18 1.194 2.532 0.789 - 1TET C17 19 1.154 2.667 0.764 - 1TET C18 20 1.171 2.763 0.871 - 1TET C19 21 1.109 2.702 0.627 - 1TET N1 22 1.187 2.816 0.574 - 1TET C20 23 0.959 2.732 0.631 - 1TET C21 24 1.445 2.925 0.967 - 1TET C22 25 1.531 2.983 0.877 - 1TET H1 26 1.361 3.271 0.820 - 1TET H2 27 1.218 3.176 0.986 - 1TET H3 28 1.095 2.649 1.222 - 1TET H4 29 0.864 2.891 1.417 - 1TET H5 30 0.897 2.844 1.581 - 1TET H6 31 0.841 2.716 1.467 - 1TET H7 32 1.105 3.038 1.412 - 1TET H8 33 1.253 3.119 1.240 - 1TET H9 34 1.292 2.557 1.113 - 1TET H10 35 1.244 2.391 0.948 - 1TET H11 36 1.184 2.459 0.710 - 1TET H12 37 1.136 2.864 0.853 - 1TET H13 38 1.130 2.615 0.565 - 1TET H14 39 1.130 2.898 0.551 - 1TET H15 40 0.936 2.812 0.701 - 1TET H16 41 0.893 2.650 0.661 - 1TET H17 42 0.924 2.746 0.529 - 1TET H18 43 1.481 2.830 1.007 - 1TET H19 44 1.621 2.926 0.862 - 2TET C23 45 1.311 2.792 0.512 - 2TET O3 46 1.354 2.679 0.494 - 2TET C24 47 1.376 2.899 0.429 - 2TET C25 48 1.467 2.871 0.316 - 2TET C26 49 1.523 2.976 0.242 - 2TET C27 50 1.480 3.104 0.265 - 2TET C28 51 1.532 3.211 0.179 - 2TET C29 52 1.526 3.218 0.037 - 2TET C30 53 1.580 3.325 -0.032 - 2TET C31 54 1.647 3.429 0.033 - 2TET O4 55 1.702 3.516 -0.049 - 2TET C32 56 1.809 3.589 -0.002 - 2TET C33 57 1.650 3.425 0.171 - 2TET C34 58 1.600 3.318 0.242 - 2TET C35 59 1.442 3.122 -0.039 - 2TET C36 60 1.310 3.098 -0.006 - 2TET C37 61 1.226 3.007 -0.069 - 2TET C38 62 1.277 2.939 -0.176 - 2TET C39 63 1.408 2.962 -0.224 - 2TET C40 64 1.496 3.054 -0.151 - 2TET C41 65 1.464 2.891 -0.342 - 2TET N2 66 1.414 2.954 -0.462 - 2TET C42 67 1.441 2.738 -0.341 - 2TET C43 68 1.391 3.136 0.371 - 2TET C44 69 1.341 3.035 0.451 - 2TET H20 70 1.488 2.770 0.285 - 2TET H21 71 1.603 2.956 0.171 - 2TET H22 72 1.564 3.335 -0.139 - 2TET H23 73 1.870 3.629 -0.083 - 2TET H24 74 1.870 3.521 0.058 - 2TET H25 75 1.785 3.678 0.056 - 2TET H26 76 1.693 3.512 0.220 - 2TET H27 77 1.602 3.316 0.350 - 2TET H28 78 1.276 3.164 0.073 - 2TET H29 79 1.121 3.004 -0.038 - 2TET H30 80 1.214 2.873 -0.237 - 2TET H31 81 1.594 3.075 -0.192 - 2TET H32 82 1.574 2.900 -0.337 - 2TET H33 83 1.317 2.981 -0.454 - 2TET H34 84 1.461 2.697 -0.241 - 2TET H35 85 1.509 2.689 -0.411 - 2TET H36 86 1.339 2.706 -0.364 - 2TET H37 87 1.357 3.238 0.386 - 2TET H38 88 1.277 3.068 0.532 - 3TET C45 89 1.480 2.965 -0.582 - 3TET O5 90 1.599 2.929 -0.597 - 3TET C46 91 1.412 3.015 -0.703 - 3TET C47 92 1.274 3.029 -0.704 - 3TET C48 93 1.207 3.072 -0.818 - 3TET C49 94 1.274 3.112 -0.935 - 3TET C50 95 1.205 3.163 -1.057 - 3TET C51 96 1.226 3.291 -1.112 - 3TET C52 97 1.159 3.329 -1.233 - 3TET C53 98 1.071 3.236 -1.295 - 3TET O6 99 1.018 3.288 -1.413 - 3TET C54 100 0.914 3.217 -1.476 - 3TET C55 101 1.048 3.114 -1.241 - 3TET C56 102 1.120 3.078 -1.124 - 3TET C57 103 1.301 3.394 -1.042 - 3TET C58 104 1.400 3.465 -1.113 - 3TET C59 105 1.482 3.562 -1.057 - 3TET C60 106 1.459 3.595 -0.922 - 3TET C61 107 1.369 3.523 -0.839 - 3TET C62 108 1.295 3.419 -0.904 - 3TET C63 109 1.356 3.558 -0.696 - 3TET N3 110 1.439 3.475 -0.613 - 3TET C64 111 1.210 3.553 -0.657 - 3TET C65 112 1.412 3.112 -0.929 - 3TET C66 113 1.485 3.056 -0.823 - 3TET H39 114 1.212 3.006 -0.618 - 3TET H40 115 1.099 3.068 -0.821 - 3TET H41 116 1.169 3.430 -1.270 - 3TET H42 117 0.940 3.119 -1.518 - 3TET H43 118 0.875 3.273 -1.562 - 3TET H44 119 0.826 3.208 -1.413 - 3TET H45 120 0.984 3.044 -1.293 - 3TET H46 121 1.112 2.972 -1.099 - 3TET H47 122 1.406 3.448 -1.220 - 3TET H48 123 1.557 3.621 -1.107 - 3TET H49 124 1.511 3.677 -0.874 - 3TET H50 125 1.225 3.356 -0.850 - 3TET H51 126 1.389 3.662 -0.691 - 3TET H52 127 1.432 3.374 -0.626 - 3TET H53 128 1.134 3.601 -0.721 - 3TET H54 129 1.195 3.611 -0.565 - 3TET H55 130 1.183 3.451 -0.626 - 3TET H56 131 1.466 3.156 -1.012 - 3TET H57 132 1.593 3.050 -0.824 - 4TET C67 133 1.554 3.519 -0.549 - 4TET O7 134 1.600 3.633 -0.571 - 4TET C68 135 1.640 3.424 -0.473 - 4TET C69 136 1.629 3.281 -0.468 - 4TET C70 137 1.724 3.198 -0.405 - 4TET C71 138 1.834 3.255 -0.327 - 4TET C72 139 1.923 3.167 -0.241 - 4TET C73 140 1.979 3.046 -0.287 - 4TET C74 141 2.040 2.956 -0.194 - 4TET C75 142 2.043 2.982 -0.057 - 4TET O8 143 2.103 2.904 0.040 - 4TET C76 144 2.231 2.856 0.012 - 4TET C77 145 1.972 3.097 -0.008 - 4TET C78 146 1.921 3.188 -0.103 - 4TET C79 147 1.987 3.000 -0.425 - 4TET C80 148 2.022 3.088 -0.530 - 4TET C81 149 2.005 3.052 -0.661 - 4TET C82 150 1.964 2.920 -0.692 - 4TET C83 151 1.935 2.833 -0.588 - 4TET C84 152 1.933 2.872 -0.459 - 4TET C85 153 1.901 2.689 -0.624 - 4TET N4 154 1.760 2.678 -0.600 - 4TET C86 155 1.972 2.582 -0.539 - 4TET C87 156 1.841 3.394 -0.328 - 4TET C88 157 1.751 3.476 -0.403 - 4TET H58 158 1.552 3.221 -0.519 - 4TET H59 159 1.722 3.090 -0.407 - 4TET H60 160 2.091 2.867 -0.229 - 4TET H61 161 2.314 2.904 0.065 - 4TET H62 162 2.258 2.868 -0.094 - 4TET H63 163 2.229 2.748 0.022 - 4TET H64 164 1.959 3.125 0.095 - 4TET H65 165 1.873 3.276 -0.061 - 4TET H66 166 2.046 3.193 -0.511 - 4TET H67 167 2.025 3.125 -0.739 - 4TET H68 168 1.970 2.895 -0.798 - 4TET H69 169 1.897 2.809 -0.378 - 4TET H70 170 1.930 2.680 -0.729 - 4TET H71 171 1.706 2.760 -0.571 - 4TET H72 172 2.081 2.593 -0.552 - 4TET H73 173 1.941 2.480 -0.565 - 4TET H74 174 1.951 2.592 -0.432 - 4TET H75 175 1.921 3.443 -0.272 - 4TET H76 176 1.776 3.581 -0.400 - 5CAP C89 177 1.754 3.130 0.539 - 5CAP O9 178 1.694 3.081 0.658 - 5CAP H77 179 1.838 3.066 0.508 - 5CAP H78 180 1.783 3.236 0.538 - 5CAP H79 181 1.679 3.129 0.460 - 6CAP C90 182 1.324 2.579 -0.652 - 6CAP C91 183 1.454 2.543 -0.719 - 6CAP C92 184 1.477 2.616 -0.856 - 6CAP C93 185 1.445 2.387 -0.723 - 6CAP O10 186 1.555 2.591 -0.629 - 6CAP C94 187 1.688 2.581 -0.664 - 6CAP O11 188 1.737 2.494 -0.730 - 6CAP H80 189 1.334 2.557 -0.545 - 6CAP H81 190 1.245 2.532 -0.712 - 6CAP H82 191 1.312 2.688 -0.659 - 6CAP H83 192 1.540 2.554 -0.920 - 6CAP H84 193 1.540 2.704 -0.843 - 6CAP H85 194 1.385 2.637 -0.912 - 6CAP H86 195 1.454 2.352 -0.620 - 6CAP H87 196 1.357 2.364 -0.783 - 6CAP H88 197 1.530 2.341 -0.776 - 4.36546 4.36546 4.36546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40000.0 - 197 - 1TET C1 1 1.393 3.297 0.695 - 1TET O1 2 1.330 3.297 0.590 - 1TET C2 3 1.356 3.180 0.781 - 1TET C3 4 1.225 3.132 0.784 - 1TET C4 5 1.190 3.032 0.876 - 1TET C5 6 1.277 2.979 0.974 - 1TET C6 7 1.226 2.894 1.081 - 1TET C7 8 1.286 2.770 1.113 - 1TET C8 9 1.226 2.693 1.223 - 1TET C9 10 1.123 2.747 1.301 - 1TET O2 11 1.084 2.668 1.405 - 1TET C10 12 0.972 2.718 1.483 - 1TET C11 13 1.072 2.865 1.263 - 1TET C12 14 1.124 2.939 1.158 - 1TET C13 15 1.394 2.702 1.040 - 1TET C14 16 1.502 2.661 1.110 - 1TET C15 17 1.606 2.586 1.054 - 1TET C16 18 1.590 2.544 0.922 - 1TET C17 19 1.481 2.585 0.843 - 1TET C18 20 1.382 2.668 0.903 - 1TET C19 21 1.455 2.537 0.702 - 1TET N1 22 1.458 2.659 0.624 - 1TET C20 23 1.315 2.464 0.680 - 1TET C21 24 1.412 3.017 0.957 - 1TET C22 25 1.452 3.115 0.867 - 1TET H1 26 1.144 3.167 0.723 - 1TET H2 27 1.087 2.998 0.881 - 1TET H3 28 1.266 2.597 1.252 - 1TET H4 29 0.939 2.641 1.554 - 1TET H5 30 0.886 2.741 1.420 - 1TET H6 31 1.002 2.805 1.541 - 1TET H7 32 0.993 2.914 1.316 - 1TET H8 33 1.087 3.040 1.142 - 1TET H9 34 1.516 2.681 1.217 - 1TET H10 35 1.697 2.557 1.105 - 1TET H11 36 1.663 2.482 0.873 - 1TET H12 37 1.293 2.709 0.855 - 1TET H13 38 1.529 2.465 0.669 - 1TET H14 39 1.463 2.747 0.675 - 1TET H15 40 1.272 2.478 0.581 - 1TET H16 41 1.237 2.508 0.743 - 1TET H17 42 1.324 2.356 0.699 - 1TET H18 43 1.489 2.980 1.025 - 1TET H19 44 1.558 3.140 0.870 - 2TET C23 45 1.476 2.657 0.482 - 2TET O3 46 1.497 2.547 0.426 - 2TET C24 47 1.492 2.786 0.412 - 2TET C25 48 1.564 2.795 0.290 - 2TET C26 49 1.572 2.910 0.215 - 2TET C27 50 1.497 3.023 0.253 - 2TET C28 51 1.491 3.144 0.172 - 2TET C29 52 1.461 3.146 0.035 - 2TET C30 53 1.469 3.265 -0.042 - 2TET C31 54 1.501 3.388 0.021 - 2TET O4 55 1.510 3.508 -0.049 - 2TET C32 56 1.429 3.535 -0.155 - 2TET C33 57 1.520 3.392 0.163 - 2TET C34 58 1.508 3.271 0.231 - 2TET C35 59 1.439 3.024 -0.041 - 2TET C36 60 1.334 2.937 -0.004 - 2TET C37 61 1.311 2.816 -0.073 - 2TET C38 62 1.389 2.779 -0.183 - 2TET C39 63 1.485 2.868 -0.226 - 2TET C40 64 1.510 2.989 -0.157 - 2TET C41 65 1.557 2.846 -0.357 - 2TET N2 66 1.471 2.900 -0.464 - 2TET C42 67 1.590 2.695 -0.390 - 2TET C43 68 1.427 3.021 0.378 - 2TET C44 69 1.426 2.905 0.458 - 2TET H20 70 1.615 2.707 0.254 - 2TET H21 71 1.634 2.923 0.126 - 2TET H22 72 1.465 3.243 -0.148 - 2TET H23 73 1.332 3.485 -0.143 - 2TET H24 74 1.473 3.514 -0.252 - 2TET H25 75 1.407 3.642 -0.151 - 2TET H26 76 1.539 3.484 0.216 - 2TET H27 77 1.521 3.271 0.339 - 2TET H28 78 1.288 2.967 0.090 - 2TET H29 79 1.233 2.752 -0.031 - 2TET H30 80 1.372 2.687 -0.238 - 2TET H31 81 1.597 3.046 -0.188 - 2TET H32 82 1.650 2.904 -0.351 - 2TET H33 83 1.371 2.884 -0.454 - 2TET H34 84 1.657 2.695 -0.476 - 2TET H35 85 1.505 2.627 -0.402 - 2TET H36 86 1.649 2.668 -0.301 - 2TET H37 87 1.382 3.113 0.415 - 2TET H38 88 1.377 2.908 0.554 - 3TET C45 89 1.505 2.964 -0.577 - 3TET O5 90 1.622 2.966 -0.607 - 3TET C46 91 1.403 3.021 -0.670 - 3TET C47 92 1.272 3.041 -0.632 - 3TET C48 93 1.178 3.077 -0.721 - 3TET C49 94 1.209 3.084 -0.860 - 3TET C50 95 1.101 3.119 -0.953 - 3TET C51 96 1.090 3.240 -1.029 - 3TET C52 97 0.985 3.260 -1.123 - 3TET C53 98 0.889 3.165 -1.129 - 3TET O6 99 0.782 3.170 -1.217 - 3TET C54 100 0.797 3.241 -1.336 - 3TET C55 101 0.887 3.055 -1.034 - 3TET C56 102 0.988 3.027 -0.944 - 3TET C57 103 1.192 3.352 -1.020 - 3TET C58 104 1.248 3.405 -1.141 - 3TET C59 105 1.334 3.515 -1.125 - 3TET C60 106 1.360 3.566 -1.000 - 3TET C61 107 1.301 3.519 -0.881 - 3TET C62 108 1.213 3.411 -0.894 - 3TET C63 109 1.314 3.579 -0.744 - 3TET N3 110 1.421 3.506 -0.673 - 3TET C64 111 1.192 3.591 -0.655 - 3TET C65 112 1.338 3.062 -0.901 - 3TET C66 113 1.437 3.032 -0.811 - 3TET H39 114 1.242 3.031 -0.528 - 3TET H40 115 1.075 3.103 -0.695 - 3TET H41 116 0.980 3.347 -1.187 - 3TET H42 117 0.702 3.237 -1.391 - 3TET H43 118 0.875 3.198 -1.401 - 3TET H44 119 0.819 3.346 -1.320 - 3TET H45 120 0.808 2.980 -1.034 - 3TET H46 121 0.993 2.940 -0.881 - 3TET H47 122 1.216 3.365 -1.236 - 3TET H48 123 1.383 3.555 -1.213 - 3TET H49 124 1.417 3.657 -0.985 - 3TET H50 125 1.165 3.364 -0.807 - 3TET H51 126 1.342 3.683 -0.768 - 3TET H52 127 1.409 3.404 -0.678 - 3TET H53 128 1.110 3.629 -0.717 - 3TET H54 129 1.212 3.654 -0.567 - 3TET H55 130 1.151 3.495 -0.623 - 3TET H56 131 1.358 3.065 -1.007 - 3TET H57 132 1.533 3.005 -0.853 - 4TET C67 133 1.508 3.558 -0.582 - 4TET O7 134 1.505 3.678 -0.576 - 4TET C68 135 1.606 3.483 -0.497 - 4TET C69 136 1.609 3.337 -0.513 - 4TET C70 137 1.702 3.261 -0.442 - 4TET C71 138 1.777 3.322 -0.346 - 4TET C72 139 1.854 3.246 -0.249 - 4TET C73 140 1.945 3.142 -0.285 - 4TET C74 141 1.996 3.058 -0.187 - 4TET C75 142 1.969 3.078 -0.050 - 4TET O8 143 2.021 2.983 0.037 - 4TET C76 144 1.930 2.940 0.146 - 4TET C77 145 1.883 3.182 -0.009 - 4TET C78 146 1.829 3.265 -0.109 - 4TET C79 147 1.988 3.106 -0.420 - 4TET C80 148 2.061 3.200 -0.495 - 4TET C81 149 2.107 3.168 -0.624 - 4TET C82 150 2.092 3.035 -0.670 - 4TET C83 151 2.013 2.942 -0.599 - 4TET C84 152 1.961 2.976 -0.472 - 4TET C85 153 1.975 2.803 -0.658 - 4TET N4 154 1.837 2.808 -0.707 - 4TET C86 155 1.983 2.682 -0.564 - 4TET C87 156 1.761 3.459 -0.317 - 4TET C88 157 1.685 3.545 -0.402 - 4TET H58 158 1.548 3.286 -0.587 - 4TET H59 159 1.703 3.153 -0.452 - 4TET H60 160 2.063 2.979 -0.220 - 4TET H61 161 1.989 2.878 0.214 - 4TET H62 162 1.844 2.881 0.111 - 4TET H63 163 1.883 3.014 0.212 - 4TET H64 164 1.868 3.210 0.095 - 4TET H65 165 1.774 3.350 -0.071 - 4TET H66 166 2.087 3.290 -0.441 - 4TET H67 167 2.160 3.241 -0.685 - 4TET H68 168 2.130 3.007 -0.768 - 4TET H69 169 1.907 2.900 -0.418 - 4TET H70 170 2.046 2.791 -0.741 - 4TET H71 171 1.771 2.855 -0.646 - 4TET H72 172 1.961 2.596 -0.627 - 4TET H73 173 1.911 2.683 -0.481 - 4TET H74 174 2.080 2.662 -0.518 - 4TET H75 175 1.817 3.499 -0.233 - 4TET H76 176 1.672 3.651 -0.380 - 5CAP C89 177 1.523 3.488 0.634 - 5CAP O9 178 1.486 3.385 0.734 - 5CAP H77 179 1.547 3.445 0.537 - 5CAP H78 180 1.609 3.546 0.670 - 5CAP H79 181 1.442 3.560 0.616 - 6CAP C90 182 1.581 2.516 -0.762 - 6CAP C91 183 1.584 2.619 -0.875 - 6CAP C92 184 1.442 2.672 -0.884 - 6CAP C93 185 1.631 2.556 -1.005 - 6CAP O10 186 1.656 2.733 -0.830 - 6CAP C94 187 1.790 2.738 -0.814 - 6CAP O11 188 1.869 2.677 -0.886 - 6CAP H80 189 1.544 2.562 -0.670 - 6CAP H81 190 1.683 2.486 -0.734 - 6CAP H82 191 1.513 2.433 -0.778 - 6CAP H83 192 1.427 2.730 -0.976 - 6CAP H84 193 1.409 2.732 -0.799 - 6CAP H85 194 1.372 2.590 -0.896 - 6CAP H86 195 1.548 2.511 -1.058 - 6CAP H87 196 1.689 2.624 -1.070 - 6CAP H88 197 1.698 2.475 -0.976 - 4.35039 4.35039 4.35039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46000.0 - 197 - 1TET C1 1 1.560 2.661 0.417 - 1TET O1 2 1.607 2.546 0.423 - 1TET C2 3 1.415 2.683 0.438 - 1TET C3 4 1.370 2.814 0.445 - 1TET C4 5 1.229 2.841 0.462 - 1TET C5 6 1.139 2.734 0.465 - 1TET C6 7 0.997 2.763 0.477 - 1TET C7 8 0.904 2.714 0.384 - 1TET C8 9 0.767 2.734 0.409 - 1TET C9 10 0.722 2.798 0.520 - 1TET O2 11 0.588 2.814 0.528 - 1TET C10 12 0.532 2.880 0.644 - 1TET C11 13 0.815 2.841 0.619 - 1TET C12 14 0.956 2.825 0.598 - 1TET C13 15 0.935 2.649 0.255 - 1TET C14 16 0.906 2.515 0.218 - 1TET C15 17 0.937 2.467 0.087 - 1TET C16 18 0.993 2.548 -0.008 - 1TET C17 19 1.016 2.683 0.028 - 1TET C18 20 0.986 2.733 0.157 - 1TET C19 21 1.078 2.769 -0.079 - 1TET N1 22 1.211 2.797 -0.038 - 1TET C20 23 0.999 2.896 -0.097 - 1TET C21 24 1.187 2.604 0.441 - 1TET C22 25 1.325 2.578 0.430 - 1TET H1 26 1.439 2.897 0.429 - 1TET H2 27 1.191 2.942 0.453 - 1TET H3 28 0.699 2.711 0.328 - 1TET H4 29 0.578 2.977 0.666 - 1TET H5 30 0.533 2.812 0.730 - 1TET H6 31 0.427 2.903 0.621 - 1TET H7 32 0.782 2.883 0.714 - 1TET H8 33 1.027 2.845 0.678 - 1TET H9 34 0.852 2.449 0.285 - 1TET H10 35 0.916 2.363 0.068 - 1TET H11 36 1.019 2.512 -0.108 - 1TET H12 37 1.002 2.837 0.184 - 1TET H13 38 1.081 2.717 -0.174 - 1TET H14 39 1.233 2.814 0.060 - 1TET H15 40 0.986 2.959 -0.008 - 1TET H16 41 0.897 2.867 -0.128 - 1TET H17 42 1.038 2.961 -0.176 - 1TET H18 43 1.121 2.518 0.448 - 1TET H19 44 1.346 2.472 0.421 - 2TET C23 45 1.314 2.837 -0.127 - 2TET O3 46 1.298 2.837 -0.246 - 2TET C24 47 1.433 2.886 -0.067 - 2TET C25 48 1.445 2.912 0.068 - 2TET C26 49 1.563 2.956 0.114 - 2TET C27 50 1.672 2.986 0.036 - 2TET C28 51 1.802 3.034 0.100 - 2TET C29 52 1.928 3.008 0.045 - 2TET C30 53 2.041 3.073 0.097 - 2TET C31 54 2.036 3.161 0.206 - 2TET O4 55 2.154 3.213 0.248 - 2TET C32 56 2.161 3.286 0.373 - 2TET C33 57 1.908 3.190 0.257 - 2TET C34 58 1.797 3.125 0.201 - 2TET C35 59 1.953 2.909 -0.060 - 2TET C36 60 2.026 2.945 -0.178 - 2TET C37 61 2.064 2.851 -0.272 - 2TET C38 62 2.039 2.714 -0.246 - 2TET C39 63 1.983 2.672 -0.125 - 2TET C40 64 1.941 2.774 -0.032 - 2TET C41 65 1.963 2.530 -0.098 - 2TET N2 66 1.819 2.515 -0.116 - 2TET C42 67 2.019 2.486 0.044 - 2TET C43 68 1.663 2.965 -0.101 - 2TET C44 69 1.546 2.907 -0.155 - 2TET H20 70 1.367 2.890 0.140 - 2TET H21 71 1.573 2.970 0.221 - 2TET H22 72 2.137 3.043 0.058 - 2TET H23 73 2.148 3.226 0.462 - 2TET H24 74 2.081 3.361 0.368 - 2TET H25 75 2.254 3.341 0.392 - 2TET H26 76 1.897 3.253 0.344 - 2TET H27 77 1.704 3.150 0.250 - 2TET H28 78 2.050 3.047 -0.202 - 2TET H29 79 2.102 2.886 -0.368 - 2TET H30 80 2.064 2.645 -0.326 - 2TET H31 81 1.896 2.751 0.064 - 2TET H32 82 2.016 2.468 -0.171 - 2TET H33 83 1.758 2.597 -0.128 - 2TET H34 84 2.111 2.533 0.079 - 2TET H35 85 2.027 2.377 0.054 - 2TET H36 86 1.949 2.509 0.124 - 2TET H37 87 1.742 2.992 -0.169 - 2TET H38 88 1.538 2.897 -0.262 - 3TET C45 89 1.757 2.389 -0.144 - 3TET O5 90 1.827 2.288 -0.142 - 3TET C46 91 1.607 2.378 -0.172 - 3TET C47 92 1.531 2.496 -0.194 - 3TET C48 93 1.399 2.493 -0.225 - 3TET C49 94 1.332 2.369 -0.244 - 3TET C50 95 1.186 2.357 -0.270 - 3TET C51 96 1.119 2.440 -0.362 - 3TET C52 97 0.974 2.432 -0.370 - 3TET C53 98 0.898 2.343 -0.291 - 3TET O6 99 0.760 2.348 -0.310 - 3TET C54 100 0.668 2.256 -0.246 - 3TET C55 101 0.964 2.262 -0.203 - 3TET C56 102 1.108 2.274 -0.179 - 3TET C57 103 1.193 2.519 -0.464 - 3TET C58 104 1.302 2.463 -0.534 - 3TET C59 105 1.362 2.537 -0.632 - 3TET C60 106 1.318 2.666 -0.661 - 3TET C61 107 1.218 2.730 -0.584 - 3TET C62 108 1.144 2.650 -0.488 - 3TET C63 109 1.179 2.874 -0.606 - 3TET N3 110 1.270 2.957 -0.525 - 3TET C64 111 1.032 2.914 -0.575 - 3TET C65 112 1.408 2.250 -0.228 - 3TET C66 113 1.546 2.254 -0.197 - 3TET H39 114 1.575 2.594 -0.173 - 3TET H40 115 1.335 2.580 -0.231 - 3TET H41 116 0.921 2.503 -0.433 - 3TET H42 117 0.573 2.261 -0.300 - 3TET H43 118 0.649 2.281 -0.142 - 3TET H44 119 0.709 2.156 -0.263 - 3TET H45 120 0.915 2.186 -0.144 - 3TET H46 121 1.151 2.208 -0.105 - 3TET H47 122 1.330 2.359 -0.519 - 3TET H48 123 1.436 2.486 -0.692 - 3TET H49 124 1.363 2.722 -0.743 - 3TET H50 125 1.056 2.683 -0.433 - 3TET H51 126 1.196 2.891 -0.713 - 3TET H52 127 1.307 2.917 -0.438 - 3TET H53 128 1.022 2.913 -0.466 - 3TET H54 129 0.957 2.853 -0.627 - 3TET H55 130 1.018 3.020 -0.599 - 3TET H56 131 1.359 2.154 -0.237 - 3TET H57 132 1.601 2.160 -0.193 - 4TET C67 133 1.305 3.085 -0.562 - 4TET O7 134 1.273 3.136 -0.670 - 4TET C68 135 1.399 3.155 -0.479 - 4TET C69 136 1.494 3.249 -0.530 - 4TET C70 137 1.573 3.331 -0.451 - 4TET C71 138 1.575 3.314 -0.313 - 4TET C72 139 1.669 3.388 -0.232 - 4TET C73 140 1.699 3.531 -0.252 - 4TET C74 141 1.810 3.583 -0.176 - 4TET C75 142 1.883 3.503 -0.087 - 4TET O8 143 1.986 3.558 -0.016 - 4TET C76 144 2.082 3.466 0.039 - 4TET C77 145 1.845 3.375 -0.062 - 4TET C78 146 1.741 3.313 -0.131 - 4TET C79 147 1.632 3.624 -0.340 - 4TET C80 148 1.499 3.641 -0.326 - 4TET C81 149 1.425 3.726 -0.418 - 4TET C82 150 1.495 3.793 -0.517 - 4TET C83 151 1.631 3.777 -0.531 - 4TET C84 152 1.699 3.693 -0.441 - 4TET C85 153 1.696 3.868 -0.632 - 4TET N4 154 1.664 4.009 -0.606 - 4TET C86 155 1.661 3.831 -0.776 - 4TET C87 156 1.482 3.224 -0.258 - 4TET C88 157 1.398 3.145 -0.341 - 4TET H58 158 1.497 3.269 -0.637 - 4TET H59 159 1.628 3.410 -0.501 - 4TET H60 160 1.830 3.688 -0.188 - 4TET H61 161 2.097 3.375 -0.020 - 4TET H62 162 2.053 3.441 0.141 - 4TET H63 163 2.181 3.513 0.039 - 4TET H64 164 1.900 3.309 0.005 - 4TET H65 165 1.717 3.207 -0.122 - 4TET H66 166 1.444 3.602 -0.240 - 4TET H67 167 1.318 3.741 -0.406 - 4TET H68 168 1.432 3.859 -0.577 - 4TET H69 169 1.807 3.691 -0.443 - 4TET H70 170 1.801 3.848 -0.617 - 4TET H71 171 1.570 4.030 -0.572 - 4TET H72 172 1.702 3.913 -0.836 - 4TET H73 173 1.553 3.826 -0.790 - 4TET H74 174 1.712 3.739 -0.808 - 4TET H75 175 1.468 3.217 -0.150 - 4TET H76 176 1.320 3.096 -0.283 - 5CAP C89 177 1.774 2.755 0.353 - 5CAP O9 178 1.636 2.770 0.384 - 5CAP H77 179 1.812 2.843 0.301 - 5CAP H78 180 1.790 2.667 0.290 - 5CAP H79 181 1.818 2.740 0.453 - 6CAP C90 182 1.929 4.368 -0.597 - 6CAP C91 183 1.833 4.311 -0.490 - 6CAP C92 184 1.754 4.426 -0.420 - 6CAP C93 185 1.917 4.243 -0.378 - 6CAP O10 186 1.730 4.225 -0.531 - 6CAP C94 187 1.761 4.107 -0.595 - 6CAP O11 188 1.870 4.077 -0.646 - 6CAP H80 189 2.003 4.299 -0.637 - 6CAP H81 190 1.986 4.448 -0.546 - 6CAP H82 191 1.871 4.416 -0.676 - 6CAP H83 192 1.822 4.490 -0.362 - 6CAP H84 193 1.686 4.379 -0.348 - 6CAP H85 194 1.707 4.484 -0.498 - 6CAP H86 195 1.861 4.194 -0.297 - 6CAP H87 196 1.972 4.162 -0.425 - 6CAP H88 197 1.991 4.305 -0.328 - 4.37286 4.37286 4.37286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48000.0 - 197 - 1TET C1 1 1.564 2.625 0.504 - 1TET O1 2 1.615 2.514 0.468 - 1TET C2 3 1.419 2.643 0.493 - 1TET C3 4 1.366 2.780 0.489 - 1TET C4 5 1.227 2.802 0.486 - 1TET C5 6 1.137 2.691 0.494 - 1TET C6 7 0.990 2.712 0.504 - 1TET C7 8 0.903 2.685 0.402 - 1TET C8 9 0.762 2.688 0.425 - 1TET C9 10 0.711 2.722 0.544 - 1TET O2 11 0.573 2.729 0.556 - 1TET C10 12 0.512 2.816 0.650 - 1TET C11 13 0.797 2.759 0.650 - 1TET C12 14 0.937 2.749 0.628 - 1TET C13 15 0.950 2.654 0.262 - 1TET C14 16 0.927 2.530 0.203 - 1TET C15 17 0.942 2.511 0.064 - 1TET C16 18 0.992 2.615 -0.015 - 1TET C17 19 1.037 2.732 0.050 - 1TET C18 20 1.023 2.750 0.184 - 1TET C19 21 1.101 2.845 -0.033 - 1TET N1 22 1.239 2.850 0.001 - 1TET C20 23 1.035 2.983 -0.008 - 1TET C21 24 1.191 2.562 0.495 - 1TET C22 25 1.329 2.540 0.495 - 1TET H1 26 1.435 2.863 0.490 - 1TET H2 27 1.181 2.901 0.495 - 1TET H3 28 0.700 2.652 0.344 - 1TET H4 29 0.540 2.802 0.754 - 1TET H5 30 0.403 2.808 0.643 - 1TET H6 31 0.541 2.919 0.630 - 1TET H7 32 0.753 2.782 0.747 - 1TET H8 33 1.005 2.768 0.711 - 1TET H9 34 0.893 2.451 0.268 - 1TET H10 35 0.926 2.409 0.032 - 1TET H11 36 1.008 2.605 -0.122 - 1TET H12 37 1.056 2.838 0.236 - 1TET H13 38 1.090 2.824 -0.140 - 1TET H14 39 1.258 2.850 0.101 - 1TET H15 40 1.059 3.059 -0.083 - 1TET H16 41 1.069 3.030 0.085 - 1TET H17 42 0.925 2.983 0.001 - 1TET H18 43 1.125 2.476 0.499 - 1TET H19 44 1.367 2.439 0.485 - 2TET C23 45 1.346 2.854 -0.088 - 2TET O3 46 1.325 2.880 -0.207 - 2TET C24 47 1.476 2.883 -0.029 - 2TET C25 48 1.506 2.842 0.099 - 2TET C26 49 1.618 2.873 0.170 - 2TET C27 50 1.722 2.942 0.101 - 2TET C28 51 1.841 2.994 0.163 - 2TET C29 52 1.975 2.997 0.104 - 2TET C30 53 2.075 3.052 0.182 - 2TET C31 54 2.053 3.096 0.313 - 2TET O4 55 2.160 3.134 0.392 - 2TET C32 56 2.177 3.276 0.395 - 2TET C33 57 1.923 3.104 0.366 - 2TET C34 58 1.820 3.054 0.290 - 2TET C35 59 2.002 2.921 -0.018 - 2TET C36 60 2.065 2.973 -0.133 - 2TET C37 61 2.078 2.911 -0.252 - 2TET C38 62 2.033 2.778 -0.262 - 2TET C39 63 1.986 2.712 -0.152 - 2TET C40 64 1.964 2.789 -0.032 - 2TET C41 65 1.956 2.563 -0.167 - 2TET N2 66 1.814 2.543 -0.161 - 2TET C42 67 2.025 2.491 -0.058 - 2TET C43 68 1.703 2.982 -0.033 - 2TET C44 69 1.583 2.944 -0.097 - 2TET H20 70 1.437 2.779 0.155 - 2TET H21 71 1.626 2.846 0.275 - 2TET H22 72 2.176 3.043 0.143 - 2TET H23 73 2.195 3.313 0.293 - 2TET H24 74 2.253 3.311 0.465 - 2TET H25 75 2.090 3.330 0.435 - 2TET H26 76 1.904 3.143 0.465 - 2TET H27 77 1.724 3.062 0.340 - 2TET H28 78 2.105 3.074 -0.137 - 2TET H29 79 2.130 2.952 -0.337 - 2TET H30 80 2.047 2.727 -0.357 - 2TET H31 81 1.914 2.737 0.050 - 2TET H32 82 1.996 2.528 -0.263 - 2TET H33 83 1.759 2.615 -0.114 - 2TET H34 84 2.002 2.384 -0.061 - 2TET H35 85 1.992 2.533 0.037 - 2TET H36 86 2.134 2.499 -0.069 - 2TET H37 87 1.787 3.037 -0.073 - 2TET H38 88 1.563 2.975 -0.199 - 3TET C45 89 1.746 2.455 -0.240 - 3TET O5 90 1.816 2.396 -0.325 - 3TET C46 91 1.598 2.434 -0.231 - 3TET C47 92 1.510 2.538 -0.203 - 3TET C48 93 1.366 2.521 -0.215 - 3TET C49 94 1.321 2.390 -0.240 - 3TET C50 95 1.177 2.362 -0.257 - 3TET C51 96 1.085 2.440 -0.333 - 3TET C52 97 0.953 2.397 -0.350 - 3TET C53 98 0.899 2.286 -0.282 - 3TET O6 99 0.760 2.258 -0.284 - 3TET C54 100 0.710 2.137 -0.237 - 3TET C55 101 0.989 2.211 -0.204 - 3TET C56 102 1.128 2.248 -0.195 - 3TET C57 103 1.132 2.559 -0.411 - 3TET C58 104 1.244 2.543 -0.493 - 3TET C59 105 1.289 2.651 -0.572 - 3TET C60 106 1.212 2.770 -0.570 - 3TET C61 107 1.109 2.791 -0.482 - 3TET C62 108 1.067 2.682 -0.399 - 3TET C63 109 1.042 2.931 -0.478 - 3TET N3 110 1.141 3.017 -0.423 - 3TET C64 111 0.914 2.933 -0.395 - 3TET C65 112 1.411 2.281 -0.255 - 3TET C66 113 1.546 2.310 -0.257 - 3TET H39 114 1.559 2.633 -0.185 - 3TET H40 115 1.302 2.605 -0.193 - 3TET H41 116 0.883 2.456 -0.408 - 3TET H42 117 0.601 2.142 -0.237 - 3TET H43 118 0.752 2.111 -0.139 - 3TET H44 119 0.741 2.067 -0.314 - 3TET H45 120 0.949 2.126 -0.150 - 3TET H46 121 1.196 2.190 -0.133 - 3TET H47 122 1.297 2.450 -0.514 - 3TET H48 123 1.363 2.654 -0.651 - 3TET H49 124 1.227 2.849 -0.644 - 3TET H50 125 0.983 2.690 -0.331 - 3TET H51 126 1.013 2.967 -0.577 - 3TET H52 127 1.194 2.987 -0.341 - 3TET H53 128 0.938 2.894 -0.296 - 3TET H54 129 0.834 2.876 -0.444 - 3TET H55 130 0.876 3.036 -0.387 - 3TET H56 131 1.382 2.179 -0.279 - 3TET H57 132 1.604 2.226 -0.295 - 4TET C67 133 1.198 3.126 -0.490 - 4TET O7 134 1.153 3.157 -0.605 - 4TET C68 135 1.306 3.208 -0.429 - 4TET C69 136 1.383 3.289 -0.511 - 4TET C70 137 1.504 3.340 -0.468 - 4TET C71 138 1.541 3.332 -0.335 - 4TET C72 139 1.667 3.393 -0.284 - 4TET C73 140 1.716 3.525 -0.309 - 4TET C74 141 1.836 3.571 -0.253 - 4TET C75 142 1.911 3.486 -0.177 - 4TET O8 143 2.030 3.525 -0.127 - 4TET C76 144 2.139 3.429 -0.119 - 4TET C77 145 1.856 3.373 -0.132 - 4TET C78 146 1.742 3.318 -0.185 - 4TET C79 147 1.640 3.619 -0.395 - 4TET C80 148 1.503 3.647 -0.373 - 4TET C81 149 1.439 3.730 -0.456 - 4TET C82 150 1.507 3.803 -0.556 - 4TET C83 151 1.644 3.787 -0.578 - 4TET C84 152 1.712 3.699 -0.497 - 4TET C85 153 1.714 3.845 -0.695 - 4TET N4 154 1.711 3.996 -0.697 - 4TET C86 155 1.652 3.807 -0.827 - 4TET C87 156 1.461 3.251 -0.249 - 4TET C88 157 1.353 3.181 -0.297 - 4TET H58 158 1.360 3.299 -0.617 - 4TET H59 159 1.567 3.398 -0.535 - 4TET H60 160 1.870 3.672 -0.272 - 4TET H61 161 2.235 3.479 -0.123 - 4TET H62 162 2.135 3.351 -0.198 - 4TET H63 163 2.127 3.375 -0.025 - 4TET H64 164 1.913 3.316 -0.058 - 4TET H65 165 1.709 3.217 -0.164 - 4TET H66 166 1.450 3.587 -0.300 - 4TET H67 167 1.331 3.737 -0.453 - 4TET H68 168 1.438 3.852 -0.624 - 4TET H69 169 1.817 3.678 -0.514 - 4TET H70 170 1.819 3.815 -0.696 - 4TET H71 171 1.627 4.040 -0.734 - 4TET H72 172 1.706 3.854 -0.908 - 4TET H73 173 1.544 3.827 -0.821 - 4TET H74 174 1.656 3.699 -0.840 - 4TET H75 175 1.490 3.245 -0.144 - 4TET H76 176 1.295 3.123 -0.227 - 5CAP C89 177 1.778 2.724 0.501 - 5CAP O9 178 1.638 2.736 0.531 - 5CAP H77 179 1.820 2.640 0.555 - 5CAP H78 180 1.826 2.817 0.533 - 5CAP H79 181 1.800 2.714 0.395 - 6CAP C90 182 1.910 4.328 -0.505 - 6CAP C91 183 1.869 4.315 -0.649 - 6CAP C92 184 2.005 4.294 -0.729 - 6CAP C93 185 1.797 4.439 -0.700 - 6CAP O10 186 1.776 4.213 -0.669 - 6CAP C94 187 1.802 4.082 -0.650 - 6CAP O11 188 1.893 4.035 -0.581 - 6CAP H80 189 1.952 4.426 -0.480 - 6CAP H81 190 1.980 4.257 -0.463 - 6CAP H82 191 1.818 4.327 -0.443 - 6CAP H83 192 2.046 4.193 -0.716 - 6CAP H84 193 2.083 4.363 -0.697 - 6CAP H85 194 1.995 4.311 -0.837 - 6CAP H86 195 1.770 4.414 -0.803 - 6CAP H87 196 1.706 4.459 -0.644 - 6CAP H88 197 1.870 4.520 -0.696 - 4.37303 4.37303 4.37303 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50000.0 - 197 - 1TET C1 1 1.833 2.794 0.595 - 1TET O1 2 1.857 2.699 0.671 - 1TET C2 3 1.704 2.850 0.611 - 1TET C3 4 1.622 2.809 0.723 - 1TET C4 5 1.499 2.869 0.741 - 1TET C5 6 1.450 2.969 0.660 - 1TET C6 7 1.329 3.051 0.685 - 1TET C7 8 1.210 3.006 0.738 - 1TET C8 9 1.106 3.094 0.763 - 1TET C9 10 1.117 3.231 0.742 - 1TET O2 11 1.026 3.332 0.781 - 1TET C10 12 0.914 3.290 0.857 - 1TET C11 13 1.231 3.278 0.673 - 1TET C12 14 1.338 3.192 0.657 - 1TET C13 15 1.186 2.863 0.769 - 1TET C14 16 1.139 2.824 0.893 - 1TET C15 17 1.116 2.689 0.915 - 1TET C16 18 1.150 2.595 0.824 - 1TET C17 19 1.194 2.629 0.696 - 1TET C18 20 1.209 2.769 0.668 - 1TET C19 21 1.200 2.521 0.586 - 1TET N1 22 1.295 2.557 0.482 - 1TET C20 23 1.067 2.513 0.515 - 1TET C21 24 1.533 3.008 0.553 - 1TET C22 25 1.664 2.958 0.534 - 1TET H1 26 1.655 2.733 0.792 - 1TET H2 27 1.434 2.847 0.826 - 1TET H3 28 1.015 3.054 0.807 - 1TET H4 29 0.952 3.233 0.942 - 1TET H5 30 0.854 3.218 0.801 - 1TET H6 31 0.854 3.375 0.894 - 1TET H7 32 1.244 3.384 0.653 - 1TET H8 33 1.431 3.229 0.614 - 1TET H9 34 1.129 2.898 0.971 - 1TET H10 35 1.076 2.652 1.009 - 1TET H11 36 1.148 2.490 0.850 - 1TET H12 37 1.244 2.803 0.571 - 1TET H13 38 1.227 2.426 0.632 - 1TET H14 39 1.306 2.656 0.460 - 1TET H15 40 0.994 2.462 0.577 - 1TET H16 41 1.076 2.461 0.419 - 1TET H17 42 1.026 2.611 0.488 - 1TET H18 43 1.488 3.077 0.483 - 1TET H19 44 1.721 2.995 0.449 - 2TET C23 45 1.384 2.468 0.429 - 2TET O3 46 1.361 2.347 0.438 - 2TET C24 47 1.512 2.511 0.361 - 2TET C25 48 1.601 2.409 0.315 - 2TET C26 49 1.716 2.450 0.257 - 2TET C27 50 1.749 2.586 0.223 - 2TET C28 51 1.871 2.620 0.149 - 2TET C29 52 1.870 2.725 0.051 - 2TET C30 53 1.992 2.760 -0.020 - 2TET C31 54 2.110 2.701 0.020 - 2TET O4 55 2.227 2.745 -0.045 - 2TET C32 56 2.353 2.697 0.007 - 2TET C33 57 2.110 2.605 0.123 - 2TET C34 58 1.993 2.561 0.186 - 2TET C35 59 1.748 2.794 0.013 - 2TET C36 60 1.746 2.935 0.033 - 2TET C37 61 1.624 3.004 0.006 - 2TET C38 62 1.511 2.937 -0.042 - 2TET C39 63 1.509 2.799 -0.055 - 2TET C40 64 1.626 2.733 -0.027 - 2TET C41 65 1.386 2.722 -0.093 - 2TET N2 66 1.345 2.748 -0.230 - 2TET C42 67 1.274 2.760 -0.001 - 2TET C43 68 1.661 2.683 0.280 - 2TET C44 69 1.544 2.643 0.344 - 2TET H20 70 1.574 2.306 0.334 - 2TET H21 71 1.778 2.366 0.227 - 2TET H22 72 1.993 2.843 -0.090 - 2TET H23 73 2.352 2.589 0.023 - 2TET H24 74 2.370 2.748 0.103 - 2TET H25 75 2.434 2.724 -0.062 - 2TET H26 76 2.199 2.558 0.163 - 2TET H27 77 2.011 2.482 0.258 - 2TET H28 78 1.832 2.997 0.060 - 2TET H29 79 1.625 3.112 0.012 - 2TET H30 80 1.424 2.995 -0.073 - 2TET H31 81 1.619 2.625 -0.038 - 2TET H32 82 1.402 2.616 -0.073 - 2TET H33 83 1.373 2.842 -0.259 - 2TET H34 84 1.292 2.743 0.106 - 2TET H35 85 1.185 2.699 -0.022 - 2TET H36 86 1.243 2.864 -0.010 - 2TET H37 87 1.685 2.788 0.270 - 2TET H38 88 1.482 2.723 0.382 - 3TET C45 89 1.337 2.659 -0.333 - 3TET O5 90 1.321 2.537 -0.304 - 3TET C46 91 1.296 2.699 -0.467 - 3TET C47 92 1.267 2.836 -0.499 - 3TET C48 93 1.243 2.874 -0.629 - 3TET C49 94 1.242 2.783 -0.733 - 3TET C50 95 1.204 2.832 -0.872 - 3TET C51 96 1.289 2.899 -0.962 - 3TET C52 97 1.240 2.938 -1.086 - 3TET C53 98 1.104 2.929 -1.119 - 3TET O6 99 1.059 2.986 -1.235 - 3TET C54 100 0.919 3.028 -1.246 - 3TET C55 101 1.013 2.859 -1.035 - 3TET C56 102 1.067 2.816 -0.911 - 3TET C57 103 1.431 2.925 -0.935 - 3TET C58 104 1.522 2.819 -0.925 - 3TET C59 105 1.660 2.840 -0.919 - 3TET C60 106 1.711 2.965 -0.915 - 3TET C61 107 1.625 3.082 -0.923 - 3TET C62 108 1.488 3.056 -0.928 - 3TET C63 109 1.684 3.223 -0.933 - 3TET N3 110 1.619 3.310 -0.840 - 3TET C64 111 1.661 3.270 -1.079 - 3TET C65 112 1.260 2.648 -0.705 - 3TET C66 113 1.295 2.603 -0.576 - 3TET H39 114 1.252 2.907 -0.419 - 3TET H40 115 1.227 2.976 -0.663 - 3TET H41 116 1.298 2.992 -1.160 - 3TET H42 117 0.920 3.106 -1.322 - 3TET H43 118 0.889 3.064 -1.147 - 3TET H44 119 0.851 2.946 -1.274 - 3TET H45 120 0.911 2.827 -1.051 - 3TET H46 121 0.993 2.765 -0.851 - 3TET H47 122 1.478 2.722 -0.905 - 3TET H48 123 1.733 2.761 -0.910 - 3TET H49 124 1.818 2.978 -0.915 - 3TET H50 125 1.415 3.136 -0.932 - 3TET H51 126 1.790 3.229 -0.910 - 3TET H52 127 1.518 3.321 -0.852 - 3TET H53 128 1.679 3.377 -1.091 - 3TET H54 129 1.560 3.250 -1.117 - 3TET H55 130 1.734 3.224 -1.147 - 3TET H56 131 1.265 2.573 -0.783 - 3TET H57 132 1.319 2.500 -0.549 - 4TET C67 133 1.679 3.382 -0.739 - 4TET O7 134 1.801 3.362 -0.716 - 4TET C68 135 1.603 3.476 -0.654 - 4TET C69 136 1.650 3.503 -0.526 - 4TET C70 137 1.591 3.592 -0.440 - 4TET C71 138 1.468 3.655 -0.476 - 4TET C72 139 1.401 3.763 -0.399 - 4TET C73 140 1.375 3.755 -0.259 - 4TET C74 141 1.322 3.867 -0.193 - 4TET C75 142 1.294 3.985 -0.261 - 4TET O8 143 1.242 4.088 -0.189 - 4TET C76 144 1.303 4.217 -0.199 - 4TET C77 145 1.314 3.992 -0.401 - 4TET C78 146 1.361 3.880 -0.465 - 4TET C79 147 1.392 3.632 -0.179 - 4TET C80 148 1.443 3.638 -0.045 - 4TET C81 149 1.456 3.522 0.028 - 4TET C82 150 1.428 3.391 -0.025 - 4TET C83 151 1.381 3.384 -0.156 - 4TET C84 152 1.352 3.502 -0.232 - 4TET C85 153 1.359 3.250 -0.225 - 4TET N4 154 1.468 3.233 -0.321 - 4TET C86 155 1.220 3.237 -0.295 - 4TET C87 156 1.407 3.616 -0.599 - 4TET C88 157 1.474 3.530 -0.688 - 4TET H58 158 1.746 3.457 -0.503 - 4TET H59 159 1.642 3.615 -0.347 - 4TET H60 160 1.298 3.862 -0.087 - 4TET H61 161 1.411 4.213 -0.211 - 4TET H62 162 1.272 4.276 -0.112 - 4TET H63 163 1.261 4.270 -0.285 - 4TET H64 164 1.309 4.083 -0.460 - 4TET H65 165 1.377 3.878 -0.573 - 4TET H66 166 1.484 3.732 -0.011 - 4TET H67 167 1.502 3.518 0.126 - 4TET H68 168 1.441 3.301 0.033 - 4TET H69 169 1.304 3.494 -0.330 - 4TET H70 170 1.360 3.170 -0.152 - 4TET H71 171 1.485 3.310 -0.385 - 4TET H72 172 1.181 3.135 -0.291 - 4TET H73 173 1.229 3.262 -0.402 - 4TET H74 174 1.146 3.303 -0.251 - 4TET H75 175 1.312 3.657 -0.630 - 4TET H76 176 1.426 3.504 -0.782 - 5CAP C89 177 2.042 2.770 0.483 - 5CAP O9 178 1.917 2.847 0.497 - 5CAP H77 179 2.106 2.817 0.409 - 5CAP H78 180 2.013 2.670 0.452 - 5CAP H79 181 2.098 2.769 0.576 - 6CAP C90 182 1.826 3.051 -0.538 - 6CAP C91 183 1.706 3.004 -0.462 - 6CAP C92 184 1.748 2.907 -0.347 - 6CAP C93 185 1.615 2.928 -0.563 - 6CAP O10 186 1.636 3.125 -0.427 - 6CAP C94 187 1.529 3.111 -0.354 - 6CAP O11 188 1.472 3.011 -0.319 - 6CAP H80 189 1.887 3.116 -0.476 - 6CAP H81 190 1.789 3.116 -0.618 - 6CAP H82 191 1.878 2.966 -0.582 - 6CAP H83 192 1.824 2.835 -0.382 - 6CAP H84 193 1.662 2.856 -0.303 - 6CAP H85 194 1.805 2.956 -0.268 - 6CAP H86 195 1.549 2.997 -0.616 - 6CAP H87 196 1.677 2.875 -0.637 - 6CAP H88 197 1.555 2.857 -0.505 - 4.36398 4.36398 4.36398 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52000.0 - 197 - 1TET C1 1 2.228 2.361 0.678 - 1TET O1 2 2.289 2.279 0.617 - 1TET C2 3 2.093 2.322 0.723 - 1TET C3 4 2.023 2.405 0.813 - 1TET C4 5 1.896 2.377 0.858 - 1TET C5 6 1.836 2.258 0.806 - 1TET C6 7 1.706 2.217 0.863 - 1TET C7 8 1.600 2.295 0.884 - 1TET C8 9 1.486 2.253 0.954 - 1TET C9 10 1.486 2.126 1.013 - 1TET O2 11 1.390 2.072 1.098 - 1TET C10 12 1.272 2.146 1.113 - 1TET C11 13 1.601 2.050 1.004 - 1TET C12 14 1.705 2.091 0.931 - 1TET C13 15 1.582 2.424 0.823 - 1TET C14 16 1.605 2.424 0.683 - 1TET C15 17 1.592 2.543 0.614 - 1TET C16 18 1.568 2.659 0.678 - 1TET C17 19 1.557 2.664 0.814 - 1TET C18 20 1.561 2.546 0.891 - 1TET C19 21 1.550 2.798 0.888 - 1TET N1 22 1.452 2.887 0.821 - 1TET C20 23 1.693 2.864 0.888 - 1TET C21 24 1.904 2.175 0.720 - 1TET C22 25 2.026 2.205 0.675 - 1TET H1 26 2.067 2.496 0.853 - 1TET H2 27 1.853 2.440 0.935 - 1TET H3 28 1.391 2.305 0.965 - 1TET H4 29 1.210 2.087 1.180 - 1TET H5 30 1.223 2.164 1.017 - 1TET H6 31 1.299 2.242 1.158 - 1TET H7 32 1.598 1.959 1.064 - 1TET H8 33 1.795 2.030 0.937 - 1TET H9 34 1.615 2.332 0.626 - 1TET H10 35 1.611 2.535 0.508 - 1TET H11 36 1.559 2.760 0.636 - 1TET H12 37 1.559 2.548 1.000 - 1TET H13 38 1.518 2.775 0.990 - 1TET H14 39 1.485 2.938 0.740 - 1TET H15 40 1.724 2.883 0.785 - 1TET H16 41 1.761 2.786 0.928 - 1TET H17 42 1.701 2.958 0.942 - 1TET H18 43 1.851 2.087 0.684 - 1TET H19 44 2.085 2.138 0.613 - 2TET C23 45 1.317 2.880 0.833 - 2TET O3 46 1.266 2.810 0.918 - 2TET C24 47 1.228 2.941 0.730 - 2TET C25 48 1.282 3.041 0.639 - 2TET C26 49 1.195 3.093 0.548 - 2TET C27 50 1.059 3.071 0.541 - 2TET C28 51 0.980 3.142 0.433 - 2TET C29 52 1.027 3.161 0.298 - 2TET C30 53 0.944 3.233 0.210 - 2TET C31 54 0.830 3.299 0.255 - 2TET O4 55 0.756 3.388 0.180 - 2TET C32 56 0.687 3.330 0.068 - 2TET C33 57 0.788 3.290 0.390 - 2TET C34 58 0.863 3.205 0.478 - 2TET C35 59 1.140 3.085 0.243 - 2TET C36 60 1.173 2.950 0.276 - 2TET C37 61 1.275 2.889 0.213 - 2TET C38 62 1.356 2.953 0.119 - 2TET C39 63 1.337 3.091 0.094 - 2TET C40 64 1.229 3.153 0.154 - 2TET C41 65 1.420 3.172 -0.006 - 2TET N2 66 1.346 3.168 -0.132 - 2TET C42 67 1.561 3.124 -0.022 - 2TET C43 68 1.005 2.987 0.645 - 2TET C44 69 1.087 2.920 0.738 - 2TET H20 70 1.389 3.056 0.635 - 2TET H21 71 1.237 3.154 0.469 - 2TET H22 72 0.979 3.243 0.108 - 2TET H23 73 0.751 3.276 -0.002 - 2TET H24 74 0.639 3.407 0.007 - 2TET H25 75 0.610 3.258 0.099 - 2TET H26 76 0.705 3.349 0.427 - 2TET H27 77 0.834 3.202 0.582 - 2TET H28 78 1.116 2.902 0.355 - 2TET H29 79 1.294 2.784 0.236 - 2TET H30 80 1.433 2.899 0.067 - 2TET H31 81 1.208 3.258 0.136 - 2TET H32 82 1.428 3.273 0.031 - 2TET H33 83 1.267 3.104 -0.139 - 2TET H34 84 1.574 3.016 -0.018 - 2TET H35 85 1.624 3.178 0.048 - 2TET H36 86 1.601 3.162 -0.116 - 2TET H37 87 0.899 2.972 0.638 - 2TET H38 88 1.040 2.864 0.818 - 3TET C45 89 1.361 3.261 -0.238 - 3TET O5 90 1.444 3.349 -0.219 - 3TET C46 91 1.274 3.254 -0.355 - 3TET C47 92 1.181 3.153 -0.378 - 3TET C48 93 1.118 3.141 -0.500 - 3TET C49 94 1.132 3.239 -0.598 - 3TET C50 95 1.052 3.235 -0.723 - 3TET C51 96 1.037 3.115 -0.797 - 3TET C52 97 0.944 3.122 -0.902 - 3TET C53 98 0.869 3.238 -0.928 - 3TET O6 99 0.778 3.233 -1.027 - 3TET C54 100 0.743 3.355 -1.100 - 3TET C55 101 0.882 3.352 -0.845 - 3TET C56 102 0.980 3.350 -0.751 - 3TET C57 103 1.109 2.989 -0.790 - 3TET C58 104 1.034 2.867 -0.778 - 3TET C59 105 1.101 2.741 -0.771 - 3TET C60 106 1.241 2.735 -0.777 - 3TET C61 107 1.309 2.856 -0.782 - 3TET C62 108 1.246 2.984 -0.788 - 3TET C63 109 1.462 2.845 -0.784 - 3TET N3 110 1.529 2.961 -0.732 - 3TET C64 111 1.501 2.820 -0.926 - 3TET C65 112 1.217 3.349 -0.570 - 3TET C66 113 1.292 3.353 -0.452 - 3TET H39 114 1.166 3.077 -0.301 - 3TET H40 115 1.038 3.068 -0.506 - 3TET H41 116 0.933 3.049 -0.982 - 3TET H42 117 0.672 3.416 -1.044 - 3TET H43 118 0.713 3.335 -1.204 - 3TET H44 119 0.835 3.412 -1.110 - 3TET H45 120 0.812 3.434 -0.852 - 3TET H46 121 0.983 3.440 -0.691 - 3TET H47 122 0.926 2.874 -0.775 - 3TET H48 123 1.045 2.648 -0.766 - 3TET H49 124 1.288 2.637 -0.778 - 3TET H50 125 1.313 3.069 -0.794 - 3TET H51 126 1.490 2.757 -0.724 - 3TET H52 127 1.558 3.030 -0.801 - 3TET H53 128 1.610 2.819 -0.925 - 3TET H54 129 1.460 2.905 -0.982 - 3TET H55 130 1.459 2.724 -0.962 - 3TET H56 131 1.227 3.431 -0.639 - 3TET H57 132 1.360 3.433 -0.423 - 4TET C67 133 1.556 2.983 -0.598 - 4TET O7 134 1.540 2.890 -0.524 - 4TET C68 135 1.592 3.120 -0.557 - 4TET C69 136 1.669 3.144 -0.441 - 4TET C70 137 1.712 3.266 -0.400 - 4TET C71 138 1.677 3.382 -0.477 - 4TET C72 139 1.728 3.513 -0.424 - 4TET C73 140 1.810 3.594 -0.510 - 4TET C74 141 1.859 3.713 -0.456 - 4TET C75 142 1.833 3.752 -0.327 - 4TET O8 143 1.877 3.872 -0.280 - 4TET C76 144 1.786 3.965 -0.227 - 4TET C77 145 1.761 3.668 -0.240 - 4TET C78 146 1.724 3.541 -0.290 - 4TET C79 147 1.810 3.578 -0.659 - 4TET C80 148 1.785 3.685 -0.746 - 4TET C81 149 1.792 3.663 -0.888 - 4TET C82 150 1.832 3.540 -0.933 - 4TET C83 151 1.871 3.438 -0.854 - 4TET C84 152 1.856 3.458 -0.713 - 4TET C85 153 1.909 3.298 -0.906 - 4TET N4 154 1.796 3.211 -0.885 - 4TET C86 155 2.025 3.236 -0.829 - 4TET C87 156 1.597 3.361 -0.589 - 4TET C88 157 1.558 3.233 -0.629 - 4TET H58 158 1.704 3.060 -0.382 - 4TET H59 159 1.780 3.277 -0.317 - 4TET H60 160 1.905 3.779 -0.529 - 4TET H61 161 1.703 3.920 -0.170 - 4TET H62 162 1.738 4.023 -0.304 - 4TET H63 163 1.837 4.040 -0.165 - 4TET H64 164 1.727 3.699 -0.141 - 4TET H65 165 1.683 3.471 -0.218 - 4TET H66 166 1.756 3.783 -0.708 - 4TET H67 167 1.753 3.739 -0.955 - 4TET H68 168 1.837 3.522 -1.040 - 4TET H69 169 1.872 3.375 -0.645 - 4TET H70 170 1.936 3.310 -1.011 - 4TET H71 171 1.770 3.198 -0.788 - 4TET H72 172 2.094 3.316 -0.803 - 4TET H73 173 2.074 3.154 -0.882 - 4TET H74 174 1.987 3.207 -0.731 - 4TET H75 175 1.556 3.446 -0.640 - 4TET H76 176 1.504 3.225 -0.723 - 5CAP C89 177 2.395 2.525 0.643 - 5CAP O9 178 2.274 2.486 0.712 - 5CAP H77 179 2.405 2.633 0.648 - 5CAP H78 180 2.392 2.498 0.537 - 5CAP H79 181 2.488 2.483 0.682 - 6CAP C90 182 1.523 3.325 -1.200 - 6CAP C91 183 1.637 3.217 -1.209 - 6CAP C92 184 1.715 3.238 -1.338 - 6CAP C93 185 1.569 3.081 -1.218 - 6CAP O10 186 1.734 3.223 -1.110 - 6CAP C94 187 1.699 3.198 -0.983 - 6CAP O11 188 1.594 3.145 -0.944 - 6CAP H80 189 1.457 3.297 -1.116 - 6CAP H81 190 1.465 3.320 -1.292 - 6CAP H82 191 1.568 3.422 -1.176 - 6CAP H83 192 1.780 3.323 -1.318 - 6CAP H84 193 1.649 3.256 -1.424 - 6CAP H85 194 1.791 3.160 -1.351 - 6CAP H86 195 1.638 2.996 -1.212 - 6CAP H87 196 1.503 3.061 -1.133 - 6CAP H88 197 1.514 3.073 -1.312 - 4.36786 4.36786 4.36786 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54000.0 - 197 - 1TET C1 1 0.669 3.093 0.354 - 1TET O1 2 0.709 3.189 0.419 - 1TET C2 3 0.716 2.956 0.383 - 1TET C3 4 0.680 2.854 0.299 - 1TET C4 5 0.730 2.725 0.319 - 1TET C5 6 0.822 2.695 0.424 - 1TET C6 7 0.865 2.552 0.453 - 1TET C7 8 0.997 2.513 0.476 - 1TET C8 9 1.030 2.375 0.498 - 1TET C9 10 0.932 2.277 0.504 - 1TET O2 11 0.953 2.142 0.513 - 1TET C10 12 1.086 2.088 0.490 - 1TET C11 13 0.797 2.321 0.488 - 1TET C12 14 0.766 2.453 0.456 - 1TET C13 15 1.109 2.606 0.469 - 1TET C14 16 1.202 2.606 0.572 - 1TET C15 17 1.317 2.681 0.568 - 1TET C16 18 1.337 2.767 0.460 - 1TET C17 19 1.245 2.776 0.356 - 1TET C18 20 1.135 2.692 0.358 - 1TET C19 21 1.264 2.869 0.243 - 1TET N1 22 1.407 2.861 0.208 - 1TET C20 23 1.229 3.009 0.285 - 1TET C21 24 0.858 2.804 0.508 - 1TET C22 25 0.807 2.931 0.492 - 1TET H1 26 0.605 2.872 0.222 - 1TET H2 27 0.706 2.641 0.254 - 1TET H3 28 1.135 2.349 0.490 - 1TET H4 29 1.160 2.121 0.564 - 1TET H5 30 1.128 2.114 0.392 - 1TET H6 31 1.081 1.979 0.496 - 1TET H7 32 0.714 2.251 0.492 - 1TET H8 33 0.666 2.492 0.440 - 1TET H9 34 1.169 2.543 0.655 - 1TET H10 35 1.385 2.682 0.653 - 1TET H11 36 1.417 2.840 0.458 - 1TET H12 37 1.062 2.692 0.277 - 1TET H13 38 1.209 2.828 0.158 - 1TET H14 39 1.476 2.834 0.278 - 1TET H15 40 1.129 3.026 0.326 - 1TET H16 41 1.241 3.077 0.200 - 1TET H17 42 1.300 3.051 0.359 - 1TET H18 43 0.929 2.781 0.587 - 1TET H19 44 0.829 3.006 0.566 - 2TET C23 45 1.461 2.900 0.088 - 2TET O3 46 1.389 2.937 -0.006 - 2TET C24 47 1.609 2.907 0.078 - 2TET C25 48 1.691 2.909 0.195 - 2TET C26 49 1.830 2.936 0.187 - 2TET C27 50 1.895 2.948 0.064 - 2TET C28 51 2.032 2.992 0.063 - 2TET C29 52 2.128 2.931 -0.021 - 2TET C30 53 2.252 3.001 -0.030 - 2TET C31 54 2.286 3.114 0.040 - 2TET O4 55 2.407 3.174 0.022 - 2TET C32 56 2.416 3.317 0.045 - 2TET C33 57 2.187 3.165 0.129 - 2TET C34 58 2.060 3.109 0.133 - 2TET C35 59 2.101 2.807 -0.100 - 2TET C36 60 2.136 2.814 -0.235 - 2TET C37 61 2.094 2.721 -0.326 - 2TET C38 62 2.020 2.606 -0.288 - 2TET C39 63 1.991 2.598 -0.144 - 2TET C40 64 2.025 2.699 -0.050 - 2TET C41 65 1.923 2.476 -0.102 - 2TET N2 66 1.787 2.501 -0.124 - 2TET C42 67 1.945 2.437 0.046 - 2TET C43 68 1.818 2.939 -0.051 - 2TET C44 69 1.679 2.918 -0.043 - 2TET H20 70 1.638 2.899 0.290 - 2TET H21 71 1.891 2.942 0.277 - 2TET H22 72 2.339 2.966 -0.084 - 2TET H23 73 2.519 3.351 0.034 - 2TET H24 74 2.395 3.338 0.150 - 2TET H25 75 2.349 3.375 -0.019 - 2TET H26 76 2.202 3.252 0.191 - 2TET H27 77 1.978 3.142 0.196 - 2TET H28 78 2.199 2.895 -0.270 - 2TET H29 79 2.124 2.738 -0.430 - 2TET H30 80 1.987 2.535 -0.363 - 2TET H31 81 2.001 2.705 0.055 - 2TET H32 82 1.951 2.394 -0.169 - 2TET H33 83 1.754 2.597 -0.125 - 2TET H34 84 1.872 2.484 0.111 - 2TET H35 85 2.045 2.476 0.065 - 2TET H36 86 1.951 2.329 0.061 - 2TET H37 87 1.859 2.955 -0.150 - 2TET H38 88 1.623 2.934 -0.134 - 3TET C45 89 1.685 2.405 -0.126 - 3TET O5 90 1.722 2.282 -0.127 - 3TET C46 91 1.541 2.446 -0.109 - 3TET C47 92 1.508 2.579 -0.120 - 3TET C48 93 1.373 2.613 -0.115 - 3TET C49 94 1.276 2.519 -0.092 - 3TET C50 95 1.136 2.551 -0.097 - 3TET C51 96 1.067 2.597 -0.209 - 3TET C52 97 0.927 2.631 -0.189 - 3TET C53 98 0.859 2.614 -0.071 - 3TET O6 99 0.725 2.636 -0.046 - 3TET C54 100 0.670 2.761 -0.090 - 3TET C55 101 0.932 2.563 0.036 - 3TET C56 102 1.065 2.524 0.024 - 3TET C57 103 1.125 2.622 -0.338 - 3TET C58 104 1.195 2.514 -0.402 - 3TET C59 105 1.241 2.537 -0.530 - 3TET C60 106 1.212 2.654 -0.600 - 3TET C61 107 1.140 2.759 -0.539 - 3TET C62 108 1.096 2.743 -0.407 - 3TET C63 109 1.131 2.893 -0.610 - 3TET N3 110 1.217 2.993 -0.543 - 3TET C64 111 0.988 2.936 -0.620 - 3TET C65 112 1.310 2.388 -0.073 - 3TET C66 113 1.441 2.346 -0.081 - 3TET H39 114 1.586 2.652 -0.130 - 3TET H40 115 1.349 2.719 -0.128 - 3TET H41 116 0.870 2.676 -0.271 - 3TET H42 117 0.727 2.795 -0.177 - 3TET H43 118 0.670 2.837 -0.011 - 3TET H44 119 0.562 2.753 -0.109 - 3TET H45 120 0.882 2.543 0.130 - 3TET H46 121 1.115 2.484 0.112 - 3TET H47 122 1.215 2.419 -0.355 - 3TET H48 123 1.304 2.467 -0.584 - 3TET H49 124 1.250 2.674 -0.701 - 3TET H50 125 1.053 2.826 -0.352 - 3TET H51 126 1.173 2.880 -0.710 - 3TET H52 127 1.185 3.036 -0.457 - 3TET H53 128 0.948 2.927 -0.519 - 3TET H54 129 0.941 2.867 -0.691 - 3TET H55 130 0.975 3.035 -0.664 - 3TET H56 131 1.232 2.318 -0.042 - 3TET H57 132 1.476 2.245 -0.063 - 4TET C67 133 1.350 3.005 -0.580 - 4TET O7 134 1.400 2.965 -0.683 - 4TET C68 135 1.431 3.094 -0.492 - 4TET C69 136 1.523 3.181 -0.550 - 4TET C70 137 1.595 3.277 -0.467 - 4TET C71 138 1.583 3.278 -0.329 - 4TET C72 139 1.668 3.365 -0.244 - 4TET C73 140 1.706 3.498 -0.272 - 4TET C74 141 1.795 3.562 -0.182 - 4TET C75 142 1.835 3.507 -0.062 - 4TET O8 143 1.899 3.578 0.035 - 4TET C76 144 1.983 3.692 0.003 - 4TET C77 145 1.806 3.375 -0.041 - 4TET C78 146 1.725 3.304 -0.132 - 4TET C79 147 1.663 3.572 -0.390 - 4TET C80 148 1.525 3.593 -0.419 - 4TET C81 149 1.493 3.681 -0.529 - 4TET C82 150 1.591 3.732 -0.614 - 4TET C83 151 1.726 3.689 -0.596 - 4TET C84 152 1.762 3.614 -0.484 - 4TET C85 153 1.828 3.713 -0.704 - 4TET N4 154 1.801 3.833 -0.779 - 4TET C86 155 1.827 3.593 -0.799 - 4TET C87 156 1.489 3.186 -0.271 - 4TET C88 157 1.418 3.090 -0.346 - 4TET H58 158 1.530 3.188 -0.658 - 4TET H59 159 1.661 3.351 -0.513 - 4TET H60 160 1.833 3.661 -0.203 - 4TET H61 161 2.019 3.687 -0.100 - 4TET H62 162 2.060 3.691 0.081 - 4TET H63 163 1.930 3.787 0.016 - 4TET H64 164 1.851 3.325 0.044 - 4TET H65 165 1.711 3.199 -0.104 - 4TET H66 166 1.449 3.552 -0.352 - 4TET H67 167 1.394 3.723 -0.542 - 4TET H68 168 1.553 3.798 -0.691 - 4TET H69 169 1.865 3.583 -0.475 - 4TET H70 170 1.928 3.713 -0.661 - 4TET H71 171 1.711 3.839 -0.828 - 4TET H72 172 1.891 3.610 -0.887 - 4TET H73 173 1.726 3.560 -0.829 - 4TET H74 174 1.875 3.507 -0.753 - 4TET H75 175 1.479 3.187 -0.163 - 4TET H76 176 1.345 3.022 -0.306 - 5CAP C89 177 0.577 3.240 0.204 - 5CAP O9 178 0.587 3.102 0.249 - 5CAP H77 179 0.676 3.287 0.191 - 5CAP H78 180 0.528 3.304 0.278 - 5CAP H79 181 0.521 3.242 0.109 - 6CAP C90 182 1.778 4.273 -0.924 - 6CAP C91 183 1.860 4.192 -0.819 - 6CAP C92 184 1.838 4.246 -0.677 - 6CAP C93 185 2.008 4.196 -0.854 - 6CAP O10 186 1.808 4.061 -0.814 - 6CAP C94 187 1.854 3.954 -0.749 - 6CAP O11 188 1.944 3.950 -0.662 - 6CAP H80 189 1.669 4.275 -0.919 - 6CAP H81 190 1.799 4.228 -1.021 - 6CAP H82 191 1.813 4.376 -0.932 - 6CAP H83 192 1.862 4.352 -0.674 - 6CAP H84 193 1.903 4.200 -0.603 - 6CAP H85 194 1.734 4.239 -0.646 - 6CAP H86 195 2.043 4.300 -0.860 - 6CAP H87 196 2.070 4.147 -0.780 - 6CAP H88 197 2.026 4.148 -0.951 - 4.38327 4.38327 4.38327 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56000.0 - 197 - 1TET C1 1 0.899 3.392 0.678 - 1TET O1 2 0.883 3.300 0.595 - 1TET C2 3 1.013 3.376 0.780 - 1TET C3 4 1.082 3.256 0.783 - 1TET C4 5 1.191 3.234 0.874 - 1TET C5 6 1.231 3.330 0.962 - 1TET C6 7 1.326 3.283 1.066 - 1TET C7 8 1.447 3.220 1.034 - 1TET C8 9 1.538 3.188 1.134 - 1TET C9 10 1.508 3.204 1.267 - 1TET O2 11 1.600 3.158 1.359 - 1TET C10 12 1.582 3.212 1.489 - 1TET C11 13 1.383 3.269 1.298 - 1TET C12 14 1.299 3.307 1.202 - 1TET C13 15 1.491 3.193 0.895 - 1TET C14 16 1.503 3.294 0.805 - 1TET C15 17 1.531 3.267 0.672 - 1TET C16 18 1.543 3.134 0.631 - 1TET C17 19 1.534 3.025 0.726 - 1TET C18 20 1.507 3.056 0.860 - 1TET C19 21 1.543 2.880 0.680 - 1TET N1 22 1.653 2.872 0.588 - 1TET C20 23 1.415 2.847 0.614 - 1TET C21 24 1.164 3.455 0.962 - 1TET C22 25 1.061 3.478 0.866 - 1TET H1 26 1.059 3.179 0.712 - 1TET H2 27 1.252 3.146 0.871 - 1TET H3 28 1.627 3.134 1.104 - 1TET H4 29 1.491 3.178 1.536 - 1TET H5 30 1.589 3.320 1.480 - 1TET H6 31 1.660 3.177 1.558 - 1TET H7 32 1.357 3.280 1.403 - 1TET H8 33 1.213 3.363 1.236 - 1TET H9 34 1.498 3.394 0.847 - 1TET H10 35 1.542 3.344 0.597 - 1TET H11 36 1.566 3.116 0.527 - 1TET H12 37 1.497 2.976 0.933 - 1TET H13 38 1.555 2.820 0.771 - 1TET H14 39 1.631 2.892 0.490 - 1TET H15 40 1.394 2.913 0.529 - 1TET H16 41 1.334 2.857 0.687 - 1TET H17 42 1.419 2.742 0.584 - 1TET H18 43 1.187 3.541 1.024 - 1TET H19 44 1.009 3.573 0.868 - 2TET C23 45 1.774 2.816 0.623 - 2TET O3 46 1.810 2.835 0.739 - 2TET C24 47 1.861 2.765 0.521 - 2TET C25 48 1.817 2.691 0.411 - 2TET C26 49 1.901 2.641 0.317 - 2TET C27 50 2.041 2.670 0.330 - 2TET C28 51 2.135 2.618 0.230 - 2TET C29 52 2.113 2.644 0.088 - 2TET C30 53 2.215 2.595 0.004 - 2TET C31 54 2.327 2.524 0.052 - 2TET O4 55 2.439 2.488 -0.023 - 2TET C32 56 2.428 2.492 -0.163 - 2TET C33 57 2.339 2.501 0.191 - 2TET C34 58 2.249 2.552 0.279 - 2TET C35 59 2.006 2.723 0.027 - 2TET C36 60 1.977 2.844 0.085 - 2TET C37 61 1.878 2.926 0.035 - 2TET C38 62 1.807 2.885 -0.079 - 2TET C39 63 1.834 2.763 -0.138 - 2TET C40 64 1.933 2.682 -0.086 - 2TET C41 65 1.743 2.705 -0.242 - 2TET N2 66 1.747 2.784 -0.366 - 2TET C42 67 1.603 2.699 -0.181 - 2TET C43 68 2.091 2.744 0.436 - 2TET C44 69 2.001 2.786 0.532 - 2TET H20 70 1.713 2.662 0.407 - 2TET H21 71 1.861 2.578 0.239 - 2TET H22 72 2.201 2.612 -0.103 - 2TET H23 73 2.441 2.596 -0.196 - 2TET H24 74 2.334 2.457 -0.204 - 2TET H25 75 2.510 2.434 -0.206 - 2TET H26 76 2.424 2.443 0.223 - 2TET H27 77 2.261 2.524 0.383 - 2TET H28 78 2.030 2.873 0.174 - 2TET H29 79 1.836 3.015 0.079 - 2TET H30 80 1.733 2.952 -0.122 - 2TET H31 81 1.952 2.586 -0.132 - 2TET H32 82 1.779 2.604 -0.263 - 2TET H33 83 1.772 2.883 -0.360 - 2TET H34 84 1.602 2.650 -0.083 - 2TET H35 85 1.531 2.651 -0.247 - 2TET H36 86 1.563 2.801 -0.173 - 2TET H37 87 2.199 2.759 0.442 - 2TET H38 88 2.043 2.842 0.616 - 3TET C45 89 1.687 2.741 -0.484 - 3TET O5 90 1.637 2.630 -0.489 - 3TET C46 91 1.695 2.815 -0.612 - 3TET C47 92 1.611 2.794 -0.718 - 3TET C48 93 1.614 2.867 -0.837 - 3TET C49 94 1.707 2.969 -0.854 - 3TET C50 95 1.714 3.048 -0.982 - 3TET C51 96 1.735 3.186 -0.992 - 3TET C52 97 1.746 3.239 -1.118 - 3TET C53 98 1.750 3.172 -1.240 - 3TET O6 99 1.765 3.240 -1.360 - 3TET C54 100 1.767 3.152 -1.480 - 3TET C55 101 1.725 3.037 -1.233 - 3TET C56 102 1.715 2.975 -1.104 - 3TET C57 103 1.745 3.282 -0.878 - 3TET C58 104 1.860 3.366 -0.870 - 3TET C59 105 1.869 3.454 -0.761 - 3TET C60 106 1.775 3.464 -0.660 - 3TET C61 107 1.659 3.385 -0.667 - 3TET C62 108 1.642 3.294 -0.781 - 3TET C63 109 1.541 3.407 -0.571 - 3TET N3 110 1.453 3.290 -0.555 - 3TET C64 111 1.447 3.519 -0.632 - 3TET C65 112 1.788 2.999 -0.741 - 3TET C66 113 1.786 2.924 -0.628 - 3TET H39 114 1.545 2.708 -0.712 - 3TET H40 115 1.546 2.836 -0.916 - 3TET H41 116 1.752 3.347 -1.127 - 3TET H42 117 1.846 3.077 -1.473 - 3TET H43 118 1.803 3.224 -1.555 - 3TET H44 119 1.670 3.107 -1.500 - 3TET H45 120 1.732 2.970 -1.318 - 3TET H46 121 1.712 2.868 -1.093 - 3TET H47 122 1.942 3.359 -0.941 - 3TET H48 123 1.964 3.506 -0.760 - 3TET H49 124 1.793 3.523 -0.572 - 3TET H50 125 1.553 3.232 -0.792 - 3TET H51 126 1.577 3.443 -0.474 - 3TET H52 127 1.354 3.293 -0.575 - 3TET H53 128 1.501 3.608 -0.668 - 3TET H54 129 1.370 3.559 -0.564 - 3TET H55 130 1.385 3.470 -0.706 - 3TET H56 131 1.859 3.080 -0.746 - 3TET H57 132 1.855 2.947 -0.546 - 4TET C67 133 1.487 3.184 -0.476 - 4TET O7 134 1.585 3.182 -0.402 - 4TET C68 135 1.400 3.073 -0.481 - 4TET C69 136 1.399 2.980 -0.366 - 4TET C70 137 1.332 2.852 -0.384 - 4TET C71 138 1.256 2.824 -0.502 - 4TET C72 139 1.181 2.694 -0.513 - 4TET C73 140 1.051 2.678 -0.572 - 4TET C74 141 1.003 2.547 -0.584 - 4TET C75 142 1.079 2.434 -0.547 - 4TET O8 143 1.024 2.315 -0.574 - 4TET C76 144 1.085 2.188 -0.539 - 4TET C77 145 1.205 2.450 -0.496 - 4TET C78 146 1.263 2.581 -0.490 - 4TET C79 147 0.968 2.793 -0.607 - 4TET C80 148 0.922 2.794 -0.733 - 4TET C81 149 0.842 2.898 -0.784 - 4TET C82 150 0.817 3.012 -0.702 - 4TET C83 151 0.877 3.015 -0.577 - 4TET C84 152 0.948 2.903 -0.528 - 4TET C85 153 0.873 3.138 -0.486 - 4TET N4 154 1.008 3.189 -0.489 - 4TET C86 155 0.813 3.112 -0.350 - 4TET C87 156 1.245 2.927 -0.606 - 4TET C88 157 1.328 3.041 -0.595 - 4TET H58 158 1.449 2.991 -0.272 - 4TET H59 159 1.340 2.784 -0.301 - 4TET H60 160 0.903 2.518 -0.615 - 4TET H61 161 1.164 2.159 -0.609 - 4TET H62 162 1.004 2.115 -0.539 - 4TET H63 163 1.137 2.186 -0.443 - 4TET H64 164 1.272 2.365 -0.479 - 4TET H65 165 1.363 2.586 -0.449 - 4TET H66 166 0.933 2.714 -0.806 - 4TET H67 167 0.797 2.900 -0.882 - 4TET H68 168 0.762 3.099 -0.734 - 4TET H69 169 0.997 2.903 -0.431 - 4TET H70 170 0.791 3.203 -0.518 - 4TET H71 171 1.089 3.137 -0.457 - 4TET H72 172 0.887 3.056 -0.292 - 4TET H73 173 0.723 3.051 -0.350 - 4TET H74 174 0.796 3.208 -0.299 - 4TET H75 175 1.193 2.904 -0.698 - 4TET H76 176 1.339 3.105 -0.682 - 5CAP C89 177 0.688 3.491 0.627 - 5CAP O9 178 0.823 3.498 0.690 - 5CAP H77 179 0.626 3.438 0.699 - 5CAP H78 180 0.680 3.425 0.539 - 5CAP H79 181 0.644 3.587 0.603 - 6CAP C90 182 0.835 3.595 -0.666 - 6CAP C91 183 0.967 3.533 -0.628 - 6CAP C92 184 1.044 3.603 -0.513 - 6CAP C93 185 1.053 3.532 -0.759 - 6CAP O10 186 0.933 3.399 -0.588 - 6CAP C94 187 1.029 3.313 -0.544 - 6CAP O11 188 1.149 3.330 -0.541 - 6CAP H80 189 0.800 3.561 -0.764 - 6CAP H81 190 0.848 3.703 -0.677 - 6CAP H82 191 0.759 3.575 -0.590 - 6CAP H83 192 1.025 3.709 -0.524 - 6CAP H84 193 1.153 3.592 -0.514 - 6CAP H85 194 1.009 3.567 -0.415 - 6CAP H86 195 1.141 3.470 -0.736 - 6CAP H87 196 1.002 3.487 -0.844 - 6CAP H88 197 1.086 3.631 -0.789 - 4.36391 4.36391 4.36391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58000.0 - 197 - 1TET C1 1 1.796 2.732 1.393 - 1TET O1 2 1.880 2.815 1.419 - 1TET C2 3 1.662 2.782 1.358 - 1TET C3 4 1.627 2.921 1.352 - 1TET C4 5 1.502 2.971 1.311 - 1TET C5 6 1.406 2.874 1.277 - 1TET C6 7 1.288 2.923 1.209 - 1TET C7 8 1.247 2.870 1.080 - 1TET C8 9 1.133 2.917 1.020 - 1TET C9 10 1.059 3.021 1.072 - 1TET O2 11 0.940 3.062 1.003 - 1TET C10 12 0.832 3.130 1.068 - 1TET C11 13 1.102 3.082 1.191 - 1TET C12 14 1.210 3.029 1.266 - 1TET C13 15 1.331 2.774 1.007 - 1TET C14 16 1.278 2.642 0.978 - 1TET C15 17 1.351 2.553 0.907 - 1TET C16 18 1.482 2.586 0.860 - 1TET C17 19 1.540 2.709 0.895 - 1TET C18 20 1.463 2.806 0.969 - 1TET C19 21 1.687 2.733 0.852 - 1TET N1 22 1.721 2.697 0.712 - 1TET C20 23 1.776 2.655 0.944 - 1TET C21 24 1.434 2.739 1.297 - 1TET C22 25 1.564 2.692 1.325 - 1TET H1 26 1.707 2.990 1.376 - 1TET H2 27 1.486 3.078 1.300 - 1TET H3 28 1.105 2.870 0.926 - 1TET H4 29 0.781 3.178 0.984 - 1TET H5 30 0.859 3.203 1.145 - 1TET H6 31 0.765 3.055 1.110 - 1TET H7 32 1.050 3.167 1.234 - 1TET H8 33 1.240 3.076 1.360 - 1TET H9 34 1.174 2.627 1.008 - 1TET H10 35 1.306 2.457 0.890 - 1TET H11 36 1.539 2.509 0.808 - 1TET H12 37 1.503 2.901 1.001 - 1TET H13 38 1.715 2.838 0.866 - 1TET H14 39 1.729 2.597 0.695 - 1TET H15 40 1.769 2.547 0.929 - 1TET H16 41 1.744 2.675 1.048 - 1TET H17 42 1.882 2.681 0.942 - 1TET H18 43 1.356 2.665 1.281 - 1TET H19 44 1.587 2.586 1.335 - 2TET C23 45 1.761 2.786 0.618 - 2TET O3 46 1.757 2.905 0.640 - 2TET C24 47 1.804 2.733 0.484 - 2TET C25 48 1.854 2.826 0.391 - 2TET C26 49 1.882 2.789 0.254 - 2TET C27 50 1.864 2.655 0.220 - 2TET C28 51 1.909 2.604 0.090 - 2TET C29 52 1.843 2.645 -0.029 - 2TET C30 53 1.889 2.600 -0.151 - 2TET C31 54 2.005 2.518 -0.164 - 2TET O4 55 2.048 2.488 -0.292 - 2TET C32 56 2.164 2.404 -0.310 - 2TET C33 57 2.066 2.467 -0.044 - 2TET C34 58 2.015 2.509 0.077 - 2TET C35 59 1.733 2.735 -0.032 - 2TET C36 60 1.617 2.722 0.053 - 2TET C37 61 1.518 2.824 0.043 - 2TET C38 62 1.537 2.932 -0.045 - 2TET C39 63 1.650 2.945 -0.129 - 2TET C40 64 1.749 2.845 -0.120 - 2TET C41 65 1.655 3.055 -0.230 - 2TET N2 66 1.609 3.014 -0.358 - 2TET C42 67 1.791 3.124 -0.234 - 2TET C43 68 1.820 2.561 0.318 - 2TET C44 69 1.789 2.596 0.452 - 2TET H20 70 1.869 2.930 0.415 - 2TET H21 71 1.928 2.850 0.176 - 2TET H22 72 1.846 2.635 -0.244 - 2TET H23 73 2.180 2.392 -0.417 - 2TET H24 74 2.149 2.310 -0.255 - 2TET H25 75 2.246 2.458 -0.262 - 2TET H26 76 2.156 2.407 -0.041 - 2TET H27 77 2.070 2.478 0.165 - 2TET H28 78 1.599 2.635 0.115 - 2TET H29 79 1.424 2.818 0.097 - 2TET H30 80 1.449 2.995 -0.060 - 2TET H31 81 1.837 2.851 -0.183 - 2TET H32 82 1.586 3.132 -0.193 - 2TET H33 83 1.676 2.983 -0.428 - 2TET H34 84 1.859 3.048 -0.273 - 2TET H35 85 1.832 3.167 -0.141 - 2TET H36 86 1.790 3.200 -0.313 - 2TET H37 87 1.805 2.455 0.296 - 2TET H38 88 1.743 2.523 0.518 - 3TET C45 89 1.473 3.008 -0.397 - 3TET O5 90 1.385 3.041 -0.323 - 3TET C46 91 1.425 2.946 -0.519 - 3TET C47 92 1.296 2.966 -0.562 - 3TET C48 93 1.243 2.918 -0.676 - 3TET C49 94 1.328 2.838 -0.760 - 3TET C50 95 1.265 2.772 -0.876 - 3TET C51 96 1.341 2.756 -1.001 - 3TET C52 97 1.281 2.669 -1.091 - 3TET C53 98 1.155 2.609 -1.076 - 3TET O6 99 1.106 2.529 -1.177 - 3TET C54 100 1.002 2.430 -1.157 - 3TET C55 101 1.083 2.627 -0.959 - 3TET C56 102 1.145 2.703 -0.857 - 3TET C57 103 1.470 2.823 -1.033 - 3TET C58 104 1.563 2.747 -1.110 - 3TET C59 105 1.677 2.810 -1.146 - 3TET C60 106 1.703 2.942 -1.105 - 3TET C61 107 1.619 3.018 -1.024 - 3TET C62 108 1.503 2.956 -0.988 - 3TET C63 109 1.650 3.166 -1.005 - 3TET N3 110 1.572 3.215 -0.893 - 3TET C64 111 1.613 3.238 -1.140 - 3TET C65 112 1.460 2.815 -0.722 - 3TET C66 113 1.511 2.870 -0.605 - 3TET H39 114 1.230 3.036 -0.511 - 3TET H40 115 1.142 2.947 -0.705 - 3TET H41 116 1.345 2.647 -1.177 - 3TET H42 117 1.048 2.343 -1.108 - 3TET H43 118 0.962 2.400 -1.254 - 3TET H44 119 0.922 2.471 -1.096 - 3TET H45 120 0.989 2.576 -0.940 - 3TET H46 121 1.095 2.719 -0.761 - 3TET H47 122 1.539 2.648 -1.148 - 3TET H48 123 1.742 2.753 -1.211 - 3TET H49 124 1.798 2.984 -1.138 - 3TET H50 125 1.425 3.006 -0.934 - 3TET H51 126 1.758 3.174 -0.987 - 3TET H52 127 1.500 3.281 -0.923 - 3TET H53 128 1.629 3.345 -1.136 - 3TET H54 129 1.505 3.225 -1.151 - 3TET H55 130 1.667 3.199 -1.227 - 3TET H56 131 1.522 2.752 -0.785 - 3TET H57 132 1.610 2.850 -0.566 - 4TET C67 133 1.608 3.210 -0.758 - 4TET O7 134 1.711 3.149 -0.735 - 4TET C68 135 1.524 3.265 -0.655 - 4TET C69 136 1.579 3.299 -0.528 - 4TET C70 137 1.490 3.339 -0.427 - 4TET C71 138 1.355 3.359 -0.446 - 4TET C72 139 1.267 3.399 -0.333 - 4TET C73 140 1.149 3.483 -0.349 - 4TET C74 141 1.064 3.499 -0.242 - 4TET C75 142 1.081 3.426 -0.123 - 4TET O8 143 0.996 3.449 -0.015 - 4TET C76 144 1.061 3.432 0.115 - 4TET C77 145 1.190 3.343 -0.111 - 4TET C78 146 1.281 3.332 -0.215 - 4TET C79 147 1.120 3.562 -0.475 - 4TET C80 148 0.983 3.578 -0.520 - 4TET C81 149 0.957 3.636 -0.644 - 4TET C82 150 1.069 3.694 -0.717 - 4TET C83 151 1.201 3.695 -0.664 - 4TET C84 152 1.222 3.630 -0.539 - 4TET C85 153 1.317 3.754 -0.747 - 4TET N4 154 1.398 3.639 -0.790 - 4TET C86 155 1.407 3.857 -0.678 - 4TET C87 156 1.301 3.332 -0.571 - 4TET C88 157 1.388 3.287 -0.676 - 4TET H58 158 1.681 3.272 -0.504 - 4TET H59 159 1.528 3.368 -0.330 - 4TET H60 160 0.976 3.563 -0.245 - 4TET H61 161 1.104 3.333 0.129 - 4TET H62 162 0.986 3.456 0.190 - 4TET H63 163 1.141 3.504 0.136 - 4TET H64 164 1.205 3.278 -0.025 - 4TET H65 165 1.358 3.256 -0.206 - 4TET H66 166 0.903 3.535 -0.464 - 4TET H67 167 0.858 3.639 -0.688 - 4TET H68 168 1.045 3.731 -0.818 - 4TET H69 169 1.326 3.627 -0.506 - 4TET H70 170 1.269 3.801 -0.834 - 4TET H71 171 1.427 3.566 -0.725 - 4TET H72 172 1.355 3.949 -0.649 - 4TET H73 173 1.488 3.896 -0.738 - 4TET H74 174 1.448 3.818 -0.584 - 4TET H75 175 1.195 3.339 -0.592 - 4TET H76 176 1.343 3.252 -0.769 - 5CAP C89 177 1.947 2.548 1.431 - 5CAP O9 178 1.815 2.592 1.389 - 5CAP H77 179 2.022 2.602 1.373 - 5CAP H78 180 1.957 2.442 1.410 - 5CAP H79 181 1.962 2.570 1.538 - 6CAP C90 182 1.237 3.748 -1.201 - 6CAP C91 183 1.342 3.662 -1.144 - 6CAP C92 184 1.476 3.730 -1.141 - 6CAP C93 185 1.349 3.526 -1.220 - 6CAP O10 186 1.299 3.644 -1.006 - 6CAP C94 187 1.381 3.586 -0.915 - 6CAP O11 188 1.432 3.475 -0.934 - 6CAP H80 189 1.220 3.842 -1.149 - 6CAP H81 190 1.145 3.691 -1.214 - 6CAP H82 191 1.260 3.771 -1.306 - 6CAP H83 192 1.556 3.667 -1.100 - 6CAP H84 193 1.473 3.832 -1.102 - 6CAP H85 194 1.506 3.738 -1.246 - 6CAP H86 195 1.381 3.536 -1.325 - 6CAP H87 196 1.422 3.463 -1.167 - 6CAP H88 197 1.255 3.473 -1.211 - 4.36165 4.36165 4.36165 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60000.0 - 197 - 1TET C1 1 1.198 3.061 1.185 - 1TET O1 2 1.152 3.160 1.126 - 1TET C2 3 1.196 2.926 1.118 - 1TET C3 4 1.203 2.803 1.188 - 1TET C4 5 1.186 2.683 1.121 - 1TET C5 6 1.156 2.678 0.983 - 1TET C6 7 1.121 2.548 0.909 - 1TET C7 8 1.179 2.513 0.790 - 1TET C8 9 1.157 2.388 0.728 - 1TET C9 10 1.066 2.303 0.782 - 1TET O2 11 1.026 2.189 0.729 - 1TET C10 12 1.110 2.129 0.612 - 1TET C11 13 1.009 2.336 0.903 - 1TET C12 14 1.037 2.452 0.971 - 1TET C13 15 1.275 2.594 0.707 - 1TET C14 16 1.391 2.643 0.768 - 1TET C15 17 1.487 2.713 0.696 - 1TET C16 18 1.467 2.736 0.564 - 1TET C17 19 1.351 2.697 0.501 - 1TET C18 20 1.253 2.621 0.574 - 1TET C19 21 1.322 2.736 0.351 - 1TET N1 22 1.422 2.674 0.267 - 1TET C20 23 1.329 2.887 0.325 - 1TET C21 24 1.158 2.792 0.911 - 1TET C22 25 1.177 2.912 0.980 - 1TET H1 26 1.216 2.812 1.294 - 1TET H2 27 1.187 2.587 1.170 - 1TET H3 28 1.206 2.370 0.632 - 1TET H4 29 1.070 2.030 0.591 - 1TET H5 30 1.217 2.125 0.631 - 1TET H6 31 1.092 2.189 0.520 - 1TET H7 32 0.944 2.269 0.958 - 1TET H8 33 0.984 2.464 1.066 - 1TET H9 34 1.404 2.620 0.873 - 1TET H10 35 1.575 2.750 0.747 - 1TET H11 36 1.547 2.784 0.508 - 1TET H12 37 1.171 2.578 0.517 - 1TET H13 38 1.224 2.698 0.318 - 1TET H14 39 1.517 2.711 0.264 - 1TET H15 40 1.292 2.908 0.224 - 1TET H16 41 1.423 2.937 0.346 - 1TET H17 42 1.260 2.932 0.398 - 1TET H18 43 1.135 2.791 0.804 - 1TET H19 44 1.190 3.003 0.922 - 2TET C23 45 1.384 2.589 0.160 - 2TET O3 46 1.265 2.581 0.125 - 2TET C24 47 1.503 2.526 0.084 - 2TET C25 48 1.478 2.459 -0.037 - 2TET C26 49 1.575 2.395 -0.115 - 2TET C27 50 1.708 2.397 -0.070 - 2TET C28 51 1.811 2.334 -0.152 - 2TET C29 52 1.944 2.381 -0.188 - 2TET C30 53 2.034 2.306 -0.269 - 2TET C31 54 2.000 2.182 -0.312 - 2TET O4 55 2.086 2.116 -0.398 - 2TET C32 56 2.028 2.061 -0.517 - 2TET C33 57 1.877 2.129 -0.281 - 2TET C34 58 1.785 2.201 -0.202 - 2TET C35 59 2.001 2.510 -0.136 - 2TET C36 60 2.127 2.510 -0.073 - 2TET C37 61 2.173 2.621 -0.010 - 2TET C38 62 2.096 2.736 -0.013 - 2TET C39 63 1.974 2.746 -0.087 - 2TET C40 64 1.931 2.630 -0.151 - 2TET C41 65 1.889 2.869 -0.080 - 2TET N2 66 1.754 2.835 -0.130 - 2TET C42 67 1.941 2.976 -0.175 - 2TET C43 68 1.742 2.470 0.048 - 2TET C44 69 1.640 2.528 0.129 - 2TET H20 70 1.375 2.460 -0.072 - 2TET H21 71 1.555 2.361 -0.217 - 2TET H22 72 2.129 2.346 -0.305 - 2TET H23 73 1.966 1.974 -0.496 - 2TET H24 74 2.112 2.029 -0.580 - 2TET H25 75 1.975 2.131 -0.583 - 2TET H26 76 1.845 2.032 -0.315 - 2TET H27 77 1.686 2.159 -0.190 - 2TET H28 78 2.181 2.416 -0.069 - 2TET H29 79 2.268 2.624 0.041 - 2TET H30 80 2.121 2.827 0.040 - 2TET H31 81 1.832 2.619 -0.192 - 2TET H32 82 1.887 2.903 0.023 - 2TET H33 83 1.756 2.796 -0.225 - 2TET H34 84 1.867 3.058 -0.174 - 2TET H35 85 1.945 2.925 -0.271 - 2TET H36 86 2.042 3.011 -0.150 - 2TET H37 87 1.844 2.474 0.085 - 2TET H38 88 1.654 2.586 0.219 - 3TET C45 89 1.639 2.824 -0.056 - 3TET O5 90 1.643 2.849 0.067 - 3TET C46 91 1.512 2.791 -0.131 - 3TET C47 92 1.509 2.752 -0.262 - 3TET C48 93 1.394 2.724 -0.330 - 3TET C49 94 1.272 2.755 -0.274 - 3TET C50 95 1.143 2.764 -0.350 - 3TET C51 96 1.131 2.842 -0.473 - 3TET C52 97 1.008 2.829 -0.540 - 3TET C53 98 0.898 2.755 -0.492 - 3TET O6 99 0.784 2.738 -0.572 - 3TET C54 100 0.721 2.861 -0.603 - 3TET C55 101 0.916 2.679 -0.369 - 3TET C56 102 1.037 2.692 -0.301 - 3TET C57 103 1.241 2.923 -0.527 - 3TET C58 104 1.276 2.914 -0.661 - 3TET C59 105 1.372 3.002 -0.712 - 3TET C60 106 1.435 3.094 -0.629 - 3TET C61 107 1.404 3.093 -0.494 - 3TET C62 108 1.311 3.007 -0.445 - 3TET C63 109 1.476 3.180 -0.391 - 3TET N3 110 1.441 3.317 -0.431 - 3TET C64 111 1.628 3.170 -0.378 - 3TET C65 112 1.265 2.797 -0.136 - 3TET C66 113 1.386 2.811 -0.068 - 3TET H39 114 1.603 2.740 -0.314 - 3TET H40 115 1.388 2.691 -0.433 - 3TET H41 116 1.001 2.881 -0.635 - 3TET H42 117 0.685 2.897 -0.507 - 3TET H43 118 0.631 2.844 -0.665 - 3TET H44 119 0.779 2.937 -0.656 - 3TET H45 120 0.833 2.623 -0.331 - 3TET H46 121 1.050 2.623 -0.218 - 3TET H47 122 1.231 2.835 -0.720 - 3TET H48 123 1.395 2.980 -0.816 - 3TET H49 124 1.522 3.153 -0.654 - 3TET H50 125 1.292 3.012 -0.338 - 3TET H51 126 1.437 3.159 -0.291 - 3TET H52 127 1.493 3.362 -0.507 - 3TET H53 128 1.661 3.077 -0.331 - 3TET H54 129 1.657 3.252 -0.311 - 3TET H55 130 1.676 3.178 -0.476 - 3TET H56 131 1.170 2.826 -0.092 - 3TET H57 132 1.382 2.846 0.035 - 4TET C67 133 1.388 3.415 -0.349 - 4TET O7 134 1.342 3.382 -0.239 - 4TET C68 135 1.381 3.560 -0.388 - 4TET C69 136 1.405 3.654 -0.290 - 4TET C70 137 1.410 3.790 -0.333 - 4TET C71 138 1.391 3.834 -0.468 - 4TET C72 139 1.384 3.976 -0.495 - 4TET C73 140 1.466 4.044 -0.580 - 4TET C74 141 1.459 4.181 -0.600 - 4TET C75 142 1.370 4.257 -0.527 - 4TET O8 143 1.378 4.390 -0.542 - 4TET C76 144 1.301 4.481 -0.460 - 4TET C77 145 1.285 4.197 -0.428 - 4TET C78 146 1.292 4.055 -0.417 - 4TET C79 147 1.554 3.967 -0.671 - 4TET C80 148 1.555 4.002 -0.808 - 4TET C81 149 1.646 3.945 -0.890 - 4TET C82 150 1.726 3.837 -0.849 - 4TET C83 151 1.724 3.798 -0.712 - 4TET C84 152 1.638 3.866 -0.627 - 4TET C85 153 1.822 3.689 -0.665 - 4TET N4 154 1.738 3.573 -0.628 - 4TET C86 155 1.911 3.728 -0.549 - 4TET C87 156 1.364 3.731 -0.561 - 4TET C88 157 1.364 3.597 -0.526 - 4TET H58 158 1.415 3.629 -0.185 - 4TET H59 159 1.423 3.871 -0.261 - 4TET H60 160 1.534 4.234 -0.656 - 4TET H61 161 1.318 4.461 -0.353 - 4TET H62 162 1.195 4.471 -0.487 - 4TET H63 163 1.337 4.581 -0.485 - 4TET H64 164 1.203 4.246 -0.378 - 4TET H65 165 1.228 4.007 -0.344 - 4TET H66 166 1.498 4.088 -0.841 - 4TET H67 167 1.646 3.983 -0.992 - 4TET H68 168 1.792 3.795 -0.925 - 4TET H69 169 1.648 3.843 -0.522 - 4TET H70 170 1.887 3.659 -0.748 - 4TET H71 171 1.685 3.583 -0.541 - 4TET H72 172 1.974 3.810 -0.586 - 4TET H73 173 1.979 3.645 -0.529 - 4TET H74 174 1.856 3.763 -0.461 - 4TET H75 175 1.352 3.742 -0.668 - 4TET H76 176 1.346 3.523 -0.604 - 5CAP C89 177 1.274 3.197 1.358 - 5CAP O9 178 1.266 3.064 1.303 - 5CAP H77 179 1.303 3.276 1.288 - 5CAP H78 180 1.346 3.206 1.439 - 5CAP H79 181 1.178 3.209 1.409 - 6CAP C90 182 1.647 3.449 -1.079 - 6CAP C91 183 1.607 3.403 -0.934 - 6CAP C92 184 1.640 3.252 -0.931 - 6CAP C93 185 1.454 3.430 -0.902 - 6CAP O10 186 1.697 3.485 -0.849 - 6CAP C94 187 1.682 3.481 -0.713 - 6CAP O11 188 1.602 3.400 -0.656 - 6CAP H80 189 1.631 3.558 -1.089 - 6CAP H81 190 1.602 3.394 -1.162 - 6CAP H82 191 1.754 3.431 -1.094 - 6CAP H83 192 1.599 3.208 -0.840 - 6CAP H84 193 1.747 3.237 -0.941 - 6CAP H85 194 1.587 3.199 -1.011 - 6CAP H86 195 1.395 3.407 -0.991 - 6CAP H87 196 1.419 3.366 -0.822 - 6CAP H88 197 1.441 3.536 -0.873 - 4.36779 4.36779 4.36779 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64000.0 - 197 - 1TET C1 1 1.025 2.000 0.391 - 1TET O1 2 0.962 2.008 0.287 - 1TET C2 3 1.038 2.122 0.477 - 1TET C3 4 1.101 2.124 0.606 - 1TET C4 5 1.113 2.243 0.683 - 1TET C5 6 1.067 2.358 0.631 - 1TET C6 7 1.075 2.476 0.713 - 1TET C7 8 1.122 2.606 0.664 - 1TET C8 9 1.129 2.705 0.766 - 1TET C9 10 1.090 2.692 0.892 - 1TET O2 11 1.098 2.804 0.979 - 1TET C10 12 1.073 2.789 1.121 - 1TET C11 13 1.034 2.569 0.934 - 1TET C12 14 1.026 2.463 0.847 - 1TET C13 15 1.175 2.639 0.530 - 1TET C14 16 1.141 2.762 0.469 - 1TET C15 17 1.190 2.796 0.341 - 1TET C16 18 1.275 2.706 0.276 - 1TET C17 19 1.305 2.580 0.334 - 1TET C18 20 1.255 2.543 0.457 - 1TET C19 21 1.414 2.488 0.275 - 1TET N1 22 1.534 2.569 0.257 - 1TET C20 23 1.368 2.435 0.139 - 1TET C21 24 1.002 2.360 0.509 - 1TET C22 25 0.992 2.244 0.432 - 1TET H1 26 1.138 2.037 0.660 - 1TET H2 27 1.146 2.245 0.786 - 1TET H3 28 1.167 2.802 0.737 - 1TET H4 29 1.114 2.877 1.172 - 1TET H5 30 1.120 2.701 1.166 - 1TET H6 31 0.965 2.779 1.144 - 1TET H7 32 0.986 2.558 1.032 - 1TET H8 33 0.984 2.369 0.883 - 1TET H9 34 1.075 2.835 0.513 - 1TET H10 35 1.159 2.886 0.290 - 1TET H11 36 1.327 2.732 0.184 - 1TET H12 37 1.283 2.451 0.509 - 1TET H13 38 1.439 2.403 0.339 - 1TET H14 39 1.534 2.638 0.182 - 1TET H15 40 1.317 2.338 0.146 - 1TET H16 41 1.453 2.420 0.073 - 1TET H17 42 1.289 2.494 0.089 - 1TET H18 43 0.951 2.451 0.476 - 1TET H19 44 0.931 2.243 0.342 - 2TET C23 45 1.642 2.565 0.344 - 2TET O3 46 1.635 2.506 0.450 - 2TET C24 47 1.758 2.646 0.317 - 2TET C25 48 1.806 2.662 0.183 - 2TET C26 49 1.927 2.718 0.154 - 2TET C27 50 2.008 2.779 0.255 - 2TET C28 51 2.132 2.846 0.225 - 2TET C29 52 2.144 2.943 0.118 - 2TET C30 53 2.268 3.001 0.100 - 2TET C31 54 2.384 2.978 0.172 - 2TET O4 55 2.494 3.042 0.122 - 2TET C32 56 2.617 3.025 0.193 - 2TET C33 57 2.375 2.876 0.271 - 2TET C34 58 2.253 2.810 0.291 - 2TET C35 59 2.032 2.978 0.031 - 2TET C36 60 2.053 2.982 -0.109 - 2TET C37 61 1.951 3.027 -0.197 - 2TET C38 62 1.827 3.064 -0.148 - 2TET C39 63 1.801 3.065 -0.011 - 2TET C40 64 1.905 3.020 0.076 - 2TET C41 65 1.665 3.103 0.046 - 2TET N2 66 1.564 3.040 -0.031 - 2TET C42 67 1.644 3.255 0.044 - 2TET C43 68 1.963 2.765 0.384 - 2TET C44 69 1.837 2.704 0.419 - 2TET H20 70 1.750 2.628 0.097 - 2TET H21 71 1.963 2.722 0.052 - 2TET H22 72 2.281 3.070 0.017 - 2TET H23 73 2.605 3.039 0.301 - 2TET H24 74 2.692 3.097 0.161 - 2TET H25 75 2.654 2.924 0.176 - 2TET H26 76 2.467 2.843 0.319 - 2TET H27 77 2.257 2.728 0.361 - 2TET H28 78 2.148 2.948 -0.148 - 2TET H29 79 1.982 3.011 -0.300 - 2TET H30 80 1.752 3.094 -0.220 - 2TET H31 81 1.894 3.015 0.185 - 2TET H32 82 1.665 3.071 0.151 - 2TET H33 83 1.531 3.096 -0.111 - 2TET H34 84 1.677 3.296 -0.053 - 2TET H35 85 1.704 3.308 0.118 - 2TET H36 86 1.538 3.276 0.062 - 2TET H37 87 2.024 2.805 0.465 - 2TET H38 88 1.806 2.706 0.523 - 3TET C45 89 1.488 2.932 0.007 - 3TET O5 90 1.533 2.859 0.088 - 3TET C46 91 1.360 2.897 -0.052 - 3TET C47 92 1.326 2.766 -0.087 - 3TET C48 93 1.205 2.734 -0.161 - 3TET C49 94 1.126 2.839 -0.210 - 3TET C50 95 1.008 2.801 -0.297 - 3TET C51 96 0.964 2.869 -0.412 - 3TET C52 97 0.853 2.823 -0.488 - 3TET C53 98 0.776 2.709 -0.450 - 3TET O6 99 0.676 2.639 -0.511 - 3TET C54 100 0.628 2.674 -0.639 - 3TET C55 101 0.819 2.647 -0.332 - 3TET C56 102 0.932 2.688 -0.255 - 3TET C57 103 1.041 2.993 -0.457 - 3TET C58 104 0.978 3.110 -0.504 - 3TET C59 105 1.057 3.211 -0.559 - 3TET C60 106 1.193 3.198 -0.577 - 3TET C61 107 1.257 3.079 -0.530 - 3TET C62 108 1.182 2.980 -0.476 - 3TET C63 109 1.410 3.064 -0.537 - 3TET N3 110 1.481 3.192 -0.516 - 3TET C64 111 1.444 3.012 -0.671 - 3TET C65 112 1.161 2.964 -0.172 - 3TET C66 113 1.279 2.997 -0.098 - 3TET H39 114 1.392 2.684 -0.062 - 3TET H40 115 1.174 2.631 -0.174 - 3TET H41 116 0.833 2.877 -0.580 - 3TET H42 117 0.620 2.783 -0.641 - 3TET H43 118 0.535 2.627 -0.673 - 3TET H44 119 0.703 2.651 -0.715 - 3TET H45 120 0.756 2.567 -0.293 - 3TET H46 121 0.964 2.646 -0.160 - 3TET H47 122 0.870 3.117 -0.503 - 3TET H48 123 0.998 3.301 -0.576 - 3TET H49 124 1.248 3.277 -0.626 - 3TET H50 125 1.240 2.894 -0.443 - 3TET H51 126 1.441 2.996 -0.457 - 3TET H52 127 1.499 3.240 -0.604 - 3TET H53 128 1.412 2.907 -0.685 - 3TET H54 129 1.552 3.012 -0.688 - 3TET H55 130 1.410 3.081 -0.748 - 3TET H56 131 1.101 3.041 -0.217 - 3TET H57 132 1.307 3.100 -0.080 - 4TET C67 133 1.486 3.263 -0.398 - 4TET O7 134 1.475 3.204 -0.289 - 4TET C68 135 1.508 3.411 -0.380 - 4TET C69 136 1.612 3.461 -0.292 - 4TET C70 137 1.624 3.599 -0.275 - 4TET C71 138 1.544 3.695 -0.345 - 4TET C72 139 1.575 3.841 -0.321 - 4TET C73 140 1.594 3.934 -0.425 - 4TET C74 141 1.618 4.065 -0.397 - 4TET C75 142 1.624 4.111 -0.271 - 4TET O8 143 1.648 4.244 -0.243 - 4TET C76 144 1.688 4.339 -0.350 - 4TET C77 145 1.610 4.022 -0.166 - 4TET C78 146 1.590 3.886 -0.188 - 4TET C79 147 1.591 3.895 -0.566 - 4TET C80 148 1.515 3.960 -0.661 - 4TET C81 149 1.505 3.917 -0.792 - 4TET C82 150 1.578 3.804 -0.835 - 4TET C83 151 1.667 3.740 -0.747 - 4TET C84 152 1.668 3.787 -0.609 - 4TET C85 153 1.730 3.610 -0.791 - 4TET N4 154 1.637 3.506 -0.742 - 4TET C86 155 1.873 3.576 -0.730 - 4TET C87 156 1.452 3.637 -0.437 - 4TET C88 157 1.438 3.505 -0.455 - 4TET H58 158 1.677 3.391 -0.237 - 4TET H59 159 1.699 3.628 -0.201 - 4TET H60 160 1.639 4.124 -0.486 - 4TET H61 161 1.742 4.419 -0.301 - 4TET H62 162 1.601 4.379 -0.403 - 4TET H63 163 1.747 4.295 -0.431 - 4TET H64 164 1.632 4.061 -0.067 - 4TET H65 165 1.585 3.811 -0.109 - 4TET H66 166 1.460 4.051 -0.636 - 4TET H67 167 1.449 3.976 -0.864 - 4TET H68 168 1.574 3.762 -0.934 - 4TET H69 169 1.734 3.738 -0.539 - 4TET H70 170 1.742 3.614 -0.899 - 4TET H71 171 1.604 3.508 -0.645 - 4TET H72 172 1.926 3.499 -0.786 - 4TET H73 173 1.856 3.556 -0.624 - 4TET H74 174 1.938 3.664 -0.742 - 4TET H75 175 1.402 3.705 -0.505 - 4TET H76 176 1.362 3.469 -0.524 - 5CAP C89 177 1.064 1.765 0.358 - 5CAP O9 178 1.071 1.884 0.442 - 5CAP H77 179 1.101 1.679 0.414 - 5CAP H78 180 1.133 1.773 0.273 - 5CAP H79 181 0.963 1.749 0.322 - 6CAP C90 182 1.666 3.335 -1.181 - 6CAP C91 183 1.589 3.311 -1.048 - 6CAP C92 184 1.638 3.172 -0.996 - 6CAP C93 185 1.438 3.310 -1.082 - 6CAP O10 186 1.619 3.413 -0.953 - 6CAP C94 187 1.573 3.417 -0.826 - 6CAP O11 188 1.487 3.338 -0.772 - 6CAP H80 189 1.637 3.269 -1.264 - 6CAP H81 190 1.770 3.312 -1.159 - 6CAP H82 191 1.656 3.440 -1.208 - 6CAP H83 192 1.613 3.158 -0.891 - 6CAP H84 193 1.746 3.161 -0.997 - 6CAP H85 194 1.595 3.092 -1.058 - 6CAP H86 195 1.405 3.404 -1.126 - 6CAP H87 196 1.420 3.243 -1.168 - 6CAP H88 197 1.378 3.288 -0.993 - 4.36128 4.36128 4.36128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66000.0 - 197 - 1TET C1 1 1.918 3.483 1.283 - 1TET O1 2 1.917 3.478 1.406 - 1TET C2 3 1.795 3.444 1.210 - 1TET C3 4 1.789 3.443 1.068 - 1TET C4 5 1.668 3.404 1.002 - 1TET C5 6 1.549 3.374 1.082 - 1TET C6 7 1.412 3.356 1.024 - 1TET C7 8 1.389 3.272 0.910 - 1TET C8 9 1.260 3.263 0.851 - 1TET C9 10 1.153 3.320 0.915 - 1TET O2 11 1.032 3.284 0.864 - 1TET C10 12 0.913 3.341 0.922 - 1TET C11 13 1.170 3.405 1.026 - 1TET C12 14 1.299 3.424 1.082 - 1TET C13 15 1.500 3.192 0.845 - 1TET C14 16 1.586 3.106 0.915 - 1TET C15 17 1.681 3.029 0.850 - 1TET C16 18 1.691 3.037 0.715 - 1TET C17 19 1.601 3.118 0.642 - 1TET C18 20 1.502 3.190 0.705 - 1TET C19 21 1.609 3.122 0.489 - 1TET N1 22 1.678 3.006 0.429 - 1TET C20 23 1.675 3.257 0.457 - 1TET C21 24 1.555 3.384 1.219 - 1TET C22 25 1.676 3.413 1.285 - 1TET H1 26 1.879 3.467 1.011 - 1TET H2 27 1.662 3.392 0.894 - 1TET H3 28 1.234 3.203 0.764 - 1TET H4 29 0.820 3.324 0.865 - 1TET H5 30 0.926 3.450 0.921 - 1TET H6 31 0.899 3.301 1.022 - 1TET H7 32 1.089 3.451 1.083 - 1TET H8 33 1.316 3.482 1.171 - 1TET H9 34 1.567 3.096 1.022 - 1TET H10 35 1.754 2.966 0.900 - 1TET H11 36 1.767 2.976 0.668 - 1TET H12 37 1.442 3.255 0.642 - 1TET H13 38 1.509 3.133 0.446 - 1TET H14 39 1.780 3.006 0.426 - 1TET H15 40 1.683 3.269 0.349 - 1TET H16 41 1.775 3.269 0.501 - 1TET H17 42 1.615 3.342 0.490 - 1TET H18 43 1.469 3.349 1.277 - 1TET H19 44 1.674 3.407 1.393 - 2TET C23 45 1.622 2.891 0.382 - 2TET O3 46 1.504 2.869 0.407 - 2TET C24 47 1.699 2.783 0.324 - 2TET C25 48 1.656 2.652 0.331 - 2TET C26 49 1.720 2.552 0.257 - 2TET C27 50 1.829 2.571 0.173 - 2TET C28 51 1.887 2.460 0.089 - 2TET C29 52 1.942 2.479 -0.034 - 2TET C30 53 1.995 2.369 -0.109 - 2TET C31 54 1.988 2.239 -0.062 - 2TET O4 55 2.030 2.129 -0.131 - 2TET C32 56 2.031 2.133 -0.277 - 2TET C33 57 1.930 2.223 0.061 - 2TET C34 58 1.887 2.328 0.144 - 2TET C35 59 1.941 2.606 -0.109 - 2TET C36 60 2.054 2.650 -0.184 - 2TET C37 61 2.041 2.749 -0.278 - 2TET C38 62 1.927 2.824 -0.281 - 2TET C39 63 1.812 2.788 -0.200 - 2TET C40 64 1.818 2.675 -0.119 - 2TET C41 65 1.678 2.855 -0.206 - 2TET N2 66 1.647 2.887 -0.345 - 2TET C42 67 1.692 2.981 -0.122 - 2TET C43 68 1.884 2.700 0.178 - 2TET C44 69 1.820 2.804 0.252 - 2TET H20 70 1.564 2.636 0.388 - 2TET H21 71 1.678 2.453 0.268 - 2TET H22 72 2.033 2.384 -0.209 - 2TET H23 73 2.129 2.121 -0.324 - 2TET H24 74 1.994 2.229 -0.313 - 2TET H25 75 1.966 2.054 -0.318 - 2TET H26 76 1.920 2.121 0.098 - 2TET H27 77 1.847 2.315 0.244 - 2TET H28 78 2.151 2.602 -0.181 - 2TET H29 79 2.127 2.778 -0.337 - 2TET H30 80 1.926 2.914 -0.341 - 2TET H31 81 1.731 2.632 -0.070 - 2TET H32 82 1.596 2.797 -0.165 - 2TET H33 83 1.687 2.970 -0.389 - 2TET H34 84 1.759 3.050 -0.174 - 2TET H35 85 1.727 2.956 -0.021 - 2TET H36 86 1.593 3.023 -0.104 - 2TET H37 87 1.963 2.736 0.113 - 2TET H38 88 1.862 2.905 0.253 - 3TET C45 89 1.585 2.802 -0.437 - 3TET O5 90 1.537 2.695 -0.401 - 3TET C46 91 1.593 2.834 -0.580 - 3TET C47 92 1.705 2.903 -0.630 - 3TET C48 93 1.700 2.936 -0.768 - 3TET C49 94 1.600 2.889 -0.862 - 3TET C50 95 1.613 2.919 -1.005 - 3TET C51 96 1.664 3.037 -1.059 - 3TET C52 97 1.675 3.038 -1.199 - 3TET C53 98 1.656 2.934 -1.282 - 3TET O6 99 1.665 2.956 -1.417 - 3TET C54 100 1.677 2.844 -1.498 - 3TET C55 101 1.603 2.814 -1.233 - 3TET C56 102 1.577 2.811 -1.092 - 3TET C57 103 1.702 3.154 -0.985 - 3TET C58 104 1.837 3.202 -0.984 - 3TET C59 105 1.866 3.310 -0.902 - 3TET C60 106 1.767 3.358 -0.817 - 3TET C61 107 1.637 3.307 -0.813 - 3TET C62 108 1.603 3.213 -0.905 - 3TET C63 109 1.531 3.358 -0.721 - 3TET N3 110 1.450 3.246 -0.661 - 3TET C64 111 1.430 3.451 -0.794 - 3TET C65 112 1.499 2.815 -0.802 - 3TET C66 113 1.489 2.788 -0.661 - 3TET H39 114 1.787 2.934 -0.566 - 3TET H40 115 1.783 2.993 -0.812 - 3TET H41 116 1.710 3.128 -1.246 - 3TET H42 117 1.731 2.762 -1.449 - 3TET H43 118 1.723 2.863 -1.595 - 3TET H44 119 1.578 2.801 -1.521 - 3TET H45 120 1.574 2.729 -1.295 - 3TET H46 121 1.533 2.721 -1.053 - 3TET H47 122 1.918 3.159 -1.042 - 3TET H48 123 1.961 3.362 -0.905 - 3TET H49 124 1.794 3.445 -0.757 - 3TET H50 125 1.503 3.169 -0.907 - 3TET H51 126 1.569 3.407 -0.631 - 3TET H52 127 1.365 3.221 -0.712 - 3TET H53 128 1.480 3.508 -0.872 - 3TET H54 129 1.387 3.521 -0.722 - 3TET H55 130 1.350 3.398 -0.847 - 3TET H56 131 1.422 2.770 -0.865 - 3TET H57 132 1.405 2.730 -0.625 - 4TET C67 133 1.464 3.191 -0.533 - 4TET O7 134 1.551 3.241 -0.460 - 4TET C68 135 1.376 3.096 -0.477 - 4TET C69 136 1.381 3.060 -0.343 - 4TET C70 137 1.306 2.952 -0.293 - 4TET C71 138 1.213 2.887 -0.379 - 4TET C72 139 1.141 2.774 -0.319 - 4TET C73 140 1.001 2.775 -0.315 - 4TET C74 141 0.938 2.663 -0.256 - 4TET C75 142 1.008 2.549 -0.198 - 4TET O8 143 0.956 2.436 -0.142 - 4TET C76 144 0.814 2.439 -0.126 - 4TET C77 145 1.147 2.563 -0.196 - 4TET C78 146 1.209 2.670 -0.260 - 4TET C79 147 0.909 2.878 -0.376 - 4TET C80 148 0.809 2.852 -0.466 - 4TET C81 149 0.736 2.957 -0.518 - 4TET C82 150 0.762 3.093 -0.482 - 4TET C83 151 0.858 3.119 -0.385 - 4TET C84 152 0.926 3.010 -0.329 - 4TET C85 153 0.898 3.263 -0.365 - 4TET N4 154 1.017 3.279 -0.447 - 4TET C86 155 0.935 3.304 -0.217 - 4TET C87 156 1.197 2.928 -0.511 - 4TET C88 157 1.274 3.031 -0.563 - 4TET H58 158 1.448 3.118 -0.281 - 4TET H59 159 1.324 2.919 -0.191 - 4TET H60 160 0.831 2.657 -0.267 - 4TET H61 161 0.791 2.369 -0.046 - 4TET H62 162 0.760 2.416 -0.219 - 4TET H63 163 0.781 2.534 -0.082 - 4TET H64 164 1.208 2.480 -0.159 - 4TET H65 165 1.316 2.669 -0.274 - 4TET H66 166 0.777 2.751 -0.492 - 4TET H67 167 0.665 2.936 -0.598 - 4TET H68 168 0.719 3.172 -0.541 - 4TET H69 169 0.989 3.032 -0.244 - 4TET H70 170 0.814 3.326 -0.399 - 4TET H71 171 1.093 3.214 -0.428 - 4TET H72 172 0.935 3.413 -0.209 - 4TET H73 173 1.032 3.269 -0.184 - 4TET H74 174 0.858 3.253 -0.157 - 4TET H75 175 1.130 2.873 -0.576 - 4TET H76 176 1.261 3.048 -0.669 - 5CAP C89 177 2.138 3.571 1.272 - 5CAP O9 178 2.025 3.508 1.205 - 5CAP H77 179 2.183 3.505 1.347 - 5CAP H78 180 2.108 3.665 1.321 - 5CAP H79 181 2.213 3.590 1.195 - 6CAP C90 182 1.061 3.605 -0.706 - 6CAP C91 183 0.947 3.496 -0.727 - 6CAP C92 184 0.976 3.418 -0.861 - 6CAP C93 185 0.814 3.566 -0.737 - 6CAP O10 186 0.929 3.410 -0.615 - 6CAP C94 187 1.031 3.340 -0.569 - 6CAP O11 188 1.145 3.336 -0.611 - 6CAP H80 189 1.161 3.563 -0.694 - 6CAP H81 190 1.041 3.658 -0.612 - 6CAP H82 191 1.051 3.664 -0.797 - 6CAP H83 192 0.968 3.483 -0.948 - 6CAP H84 193 0.903 3.336 -0.864 - 6CAP H85 194 1.078 3.378 -0.862 - 6CAP H86 195 0.741 3.506 -0.792 - 6CAP H87 196 0.774 3.592 -0.640 - 6CAP H88 197 0.827 3.663 -0.790 - 4.36418 4.36418 4.36418 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68000.0 - 197 - 1TET C1 1 1.235 2.475 0.851 - 1TET O1 2 1.299 2.560 0.918 - 1TET C2 3 1.123 2.530 0.775 - 1TET C3 4 1.089 2.662 0.769 - 1TET C4 5 0.988 2.709 0.684 - 1TET C5 6 0.920 2.617 0.604 - 1TET C6 7 0.821 2.665 0.511 - 1TET C7 8 0.824 2.641 0.370 - 1TET C8 9 0.731 2.708 0.285 - 1TET C9 10 0.622 2.776 0.338 - 1TET O2 11 0.528 2.835 0.249 - 1TET C10 12 0.425 2.918 0.306 - 1TET C11 13 0.618 2.795 0.476 - 1TET C12 14 0.718 2.747 0.558 - 1TET C13 15 0.943 2.574 0.307 - 1TET C14 16 0.912 2.474 0.212 - 1TET C15 17 1.014 2.402 0.147 - 1TET C16 18 1.146 2.441 0.159 - 1TET C17 19 1.183 2.547 0.248 - 1TET C18 20 1.081 2.606 0.324 - 1TET C19 21 1.327 2.583 0.267 - 1TET N1 22 1.412 2.580 0.147 - 1TET C20 23 1.395 2.483 0.364 - 1TET C21 24 0.952 2.483 0.614 - 1TET C22 25 1.048 2.441 0.695 - 1TET H1 26 1.143 2.735 0.829 - 1TET H2 27 0.965 2.814 0.678 - 1TET H3 28 0.737 2.698 0.178 - 1TET H4 29 0.363 2.872 0.385 - 1TET H5 30 0.365 2.957 0.224 - 1TET H6 31 0.472 3.005 0.354 - 1TET H7 32 0.548 2.864 0.523 - 1TET H8 33 0.712 2.771 0.664 - 1TET H9 34 0.811 2.444 0.186 - 1TET H10 35 0.992 2.313 0.089 - 1TET H11 36 1.224 2.390 0.102 - 1TET H12 37 1.101 2.688 0.392 - 1TET H13 38 1.326 2.684 0.307 - 1TET H14 39 1.475 2.502 0.130 - 1TET H15 40 1.399 2.382 0.322 - 1TET H16 41 1.349 2.482 0.462 - 1TET H17 42 1.496 2.524 0.380 - 1TET H18 43 0.900 2.413 0.548 - 1TET H19 44 1.063 2.334 0.702 - 2TET C23 45 1.427 2.687 0.062 - 2TET O3 46 1.366 2.791 0.080 - 2TET C24 47 1.497 2.674 -0.072 - 2TET C25 48 1.535 2.786 -0.148 - 2TET C26 49 1.598 2.774 -0.275 - 2TET C27 50 1.626 2.645 -0.331 - 2TET C28 51 1.675 2.625 -0.468 - 2TET C29 52 1.786 2.542 -0.500 - 2TET C30 53 1.826 2.528 -0.637 - 2TET C31 54 1.762 2.590 -0.740 - 2TET O4 55 1.812 2.559 -0.864 - 2TET C32 56 1.740 2.605 -0.980 - 2TET C33 57 1.655 2.672 -0.712 - 2TET C34 58 1.614 2.688 -0.577 - 2TET C35 59 1.864 2.472 -0.403 - 2TET C36 60 1.859 2.334 -0.411 - 2TET C37 61 1.902 2.247 -0.308 - 2TET C38 62 1.959 2.309 -0.197 - 2TET C39 63 1.971 2.448 -0.187 - 2TET C40 64 1.924 2.530 -0.290 - 2TET C41 65 2.038 2.529 -0.075 - 2TET N2 66 1.955 2.639 -0.020 - 2TET C42 67 2.171 2.592 -0.115 - 2TET C43 68 1.594 2.533 -0.256 - 2TET C44 69 1.531 2.546 -0.129 - 2TET H20 70 1.516 2.888 -0.115 - 2TET H21 71 1.622 2.855 -0.343 - 2TET H22 72 1.915 2.468 -0.649 - 2TET H23 73 1.798 2.578 -1.069 - 2TET H24 74 1.722 2.713 -0.978 - 2TET H25 75 1.645 2.549 -0.982 - 2TET H26 76 1.598 2.723 -0.788 - 2TET H27 77 1.531 2.758 -0.566 - 2TET H28 78 1.808 2.281 -0.491 - 2TET H29 79 1.876 2.142 -0.321 - 2TET H30 80 1.997 2.250 -0.113 - 2TET H31 81 1.941 2.638 -0.296 - 2TET H32 82 2.061 2.461 0.008 - 2TET H33 83 1.981 2.737 -0.039 - 2TET H34 84 2.233 2.611 -0.026 - 2TET H35 85 2.163 2.688 -0.167 - 2TET H36 86 2.225 2.520 -0.177 - 2TET H37 87 1.619 2.435 -0.296 - 2TET H38 88 1.508 2.450 -0.082 - 3TET C45 89 1.840 2.623 0.055 - 3TET O5 90 1.797 2.512 0.077 - 3TET C46 91 1.783 2.737 0.126 - 3TET C47 92 1.820 2.864 0.083 - 3TET C48 93 1.779 2.978 0.155 - 3TET C49 94 1.693 2.959 0.273 - 3TET C50 95 1.651 3.080 0.353 - 3TET C51 96 1.609 3.205 0.296 - 3TET C52 97 1.577 3.311 0.382 - 3TET C53 98 1.568 3.290 0.514 - 3TET O6 99 1.539 3.404 0.590 - 3TET C54 100 1.549 3.392 0.730 - 3TET C55 101 1.602 3.169 0.573 - 3TET C56 102 1.648 3.066 0.490 - 3TET C57 103 1.599 3.230 0.152 - 3TET C58 104 1.511 3.155 0.070 - 3TET C59 105 1.510 3.178 -0.062 - 3TET C60 106 1.589 3.280 -0.126 - 3TET C61 107 1.681 3.351 -0.041 - 3TET C62 108 1.678 3.328 0.095 - 3TET C63 109 1.787 3.440 -0.105 - 3TET N3 110 1.731 3.514 -0.213 - 3TET C64 111 1.884 3.340 -0.174 - 3TET C65 112 1.651 2.833 0.309 - 3TET C66 113 1.702 2.717 0.237 - 3TET H39 114 1.875 2.869 -0.010 - 3TET H40 115 1.818 3.074 0.124 - 3TET H41 116 1.550 3.408 0.343 - 3TET H42 117 1.492 3.305 0.761 - 3TET H43 118 1.505 3.479 0.781 - 3TET H44 119 1.657 3.392 0.747 - 3TET H45 120 1.604 3.148 0.680 - 3TET H46 121 1.687 2.983 0.547 - 3TET H47 122 1.452 3.073 0.109 - 3TET H48 123 1.455 3.110 -0.127 - 3TET H49 124 1.589 3.297 -0.233 - 3TET H50 125 1.756 3.379 0.151 - 3TET H51 126 1.847 3.498 -0.035 - 3TET H52 127 1.708 3.468 -0.300 - 3TET H53 128 1.848 3.310 -0.272 - 3TET H54 129 1.890 3.252 -0.110 - 3TET H55 130 1.985 3.380 -0.182 - 3TET H56 131 1.584 2.811 0.392 - 3TET H57 132 1.668 2.619 0.270 - 4TET C67 133 1.712 3.653 -0.206 - 4TET O7 134 1.776 3.707 -0.114 - 4TET C68 135 1.620 3.723 -0.296 - 4TET C69 136 1.639 3.859 -0.319 - 4TET C70 137 1.558 3.927 -0.412 - 4TET C71 138 1.462 3.859 -0.488 - 4TET C72 139 1.371 3.934 -0.579 - 4TET C73 140 1.314 3.895 -0.708 - 4TET C74 141 1.218 3.983 -0.769 - 4TET C75 142 1.180 4.101 -0.708 - 4TET O8 143 1.093 4.191 -0.771 - 4TET C76 144 1.104 4.198 -0.910 - 4TET C77 145 1.236 4.133 -0.582 - 4TET C78 146 1.327 4.054 -0.522 - 4TET C79 147 1.344 3.768 -0.780 - 4TET C80 148 1.246 3.697 -0.861 - 4TET C81 149 1.272 3.570 -0.916 - 4TET C82 150 1.394 3.515 -0.901 - 4TET C83 151 1.492 3.581 -0.826 - 4TET C84 152 1.467 3.713 -0.770 - 4TET C85 153 1.622 3.517 -0.808 - 4TET N4 154 1.643 3.491 -0.668 - 4TET C86 155 1.748 3.590 -0.859 - 4TET C87 156 1.449 3.720 -0.466 - 4TET C88 157 1.522 3.648 -0.374 - 4TET H58 158 1.712 3.913 -0.260 - 4TET H59 159 1.586 4.028 -0.436 - 4TET H60 160 1.182 3.957 -0.868 - 4TET H61 161 1.070 4.296 -0.942 - 4TET H62 162 1.045 4.119 -0.958 - 4TET H63 163 1.209 4.184 -0.938 - 4TET H64 164 1.205 4.230 -0.540 - 4TET H65 165 1.369 4.097 -0.432 - 4TET H66 166 1.148 3.738 -0.884 - 4TET H67 167 1.197 3.516 -0.973 - 4TET H68 168 1.416 3.421 -0.952 - 4TET H69 169 1.545 3.767 -0.715 - 4TET H70 170 1.620 3.425 -0.866 - 4TET H71 171 1.702 3.552 -0.613 - 4TET H72 172 1.838 3.533 -0.832 - 4TET H73 173 1.766 3.692 -0.822 - 4TET H74 174 1.757 3.598 -0.968 - 4TET H75 175 1.377 3.653 -0.512 - 4TET H76 176 1.502 3.542 -0.366 - 5CAP C89 177 1.358 2.293 0.937 - 5CAP O9 178 1.260 2.346 0.853 - 5CAP H77 179 1.361 2.188 0.909 - 5CAP H78 180 1.345 2.305 1.044 - 5CAP H79 181 1.459 2.332 0.917 - 6CAP C90 182 1.469 3.111 -0.528 - 6CAP C91 183 1.569 3.125 -0.641 - 6CAP C92 184 1.525 3.047 -0.766 - 6CAP C93 185 1.710 3.076 -0.610 - 6CAP O10 186 1.574 3.264 -0.688 - 6CAP C94 187 1.627 3.364 -0.610 - 6CAP O11 188 1.646 3.351 -0.494 - 6CAP H80 189 1.374 3.162 -0.546 - 6CAP H81 190 1.521 3.149 -0.439 - 6CAP H82 191 1.447 3.006 -0.506 - 6CAP H83 192 1.521 2.938 -0.747 - 6CAP H84 193 1.599 3.068 -0.845 - 6CAP H85 194 1.426 3.079 -0.797 - 6CAP H86 195 1.711 2.967 -0.606 - 6CAP H87 196 1.780 3.113 -0.684 - 6CAP H88 197 1.745 3.108 -0.512 - 4.36464 4.36464 4.36464 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70000.0 - 197 - 1TET C1 1 1.521 1.978 1.388 - 1TET O1 2 1.626 2.034 1.424 - 1TET C2 3 1.409 2.071 1.380 - 1TET C3 4 1.414 2.210 1.348 - 1TET C4 5 1.300 2.292 1.333 - 1TET C5 6 1.173 2.243 1.362 - 1TET C6 7 1.052 2.330 1.369 - 1TET C7 8 1.005 2.407 1.263 - 1TET C8 9 0.881 2.480 1.286 - 1TET C9 10 0.808 2.473 1.403 - 1TET O2 11 0.699 2.542 1.409 - 1TET C10 12 0.593 2.528 1.512 - 1TET C11 13 0.849 2.384 1.500 - 1TET C12 14 0.971 2.316 1.479 - 1TET C13 15 1.086 2.434 1.138 - 1TET C14 16 1.131 2.327 1.054 - 1TET C15 17 1.217 2.348 0.949 - 1TET C16 18 1.234 2.481 0.915 - 1TET C17 19 1.187 2.589 0.985 - 1TET C18 20 1.107 2.567 1.096 - 1TET C19 21 1.230 2.730 0.946 - 1TET N1 22 1.266 2.737 0.808 - 1TET C20 23 1.338 2.773 1.028 - 1TET C21 24 1.166 2.104 1.385 - 1TET C22 25 1.282 2.021 1.395 - 1TET H1 26 1.508 2.264 1.337 - 1TET H2 27 1.308 2.397 1.306 - 1TET H3 28 0.850 2.553 1.213 - 1TET H4 29 0.552 2.625 1.540 - 1TET H5 30 0.623 2.485 1.608 - 1TET H6 31 0.526 2.457 1.462 - 1TET H7 32 0.810 2.367 1.599 - 1TET H8 33 0.993 2.238 1.552 - 1TET H9 34 1.109 2.223 1.077 - 1TET H10 35 1.241 2.269 0.878 - 1TET H11 36 1.298 2.495 0.830 - 1TET H12 37 1.071 2.654 1.151 - 1TET H13 38 1.142 2.792 0.960 - 1TET H14 39 1.353 2.691 0.786 - 1TET H15 40 1.356 2.880 1.018 - 1TET H16 41 1.431 2.719 1.012 - 1TET H17 42 1.310 2.763 1.133 - 1TET H18 43 1.070 2.058 1.399 - 1TET H19 44 1.278 1.914 1.413 - 2TET C23 45 1.216 2.825 0.712 - 2TET O3 46 1.117 2.896 0.734 - 2TET C24 47 1.314 2.865 0.608 - 2TET C25 48 1.395 2.775 0.544 - 2TET C26 49 1.492 2.820 0.453 - 2TET C27 50 1.500 2.956 0.416 - 2TET C28 51 1.601 3.008 0.321 - 2TET C29 52 1.597 2.966 0.192 - 2TET C30 53 1.693 3.006 0.103 - 2TET C31 54 1.803 3.080 0.144 - 2TET O4 55 1.903 3.087 0.049 - 2TET C32 56 2.008 3.179 0.064 - 2TET C33 57 1.800 3.141 0.275 - 2TET C34 58 1.700 3.098 0.362 - 2TET C35 59 1.481 2.887 0.138 - 2TET C36 60 1.345 2.930 0.154 - 2TET C37 61 1.243 2.854 0.114 - 2TET C38 62 1.270 2.729 0.045 - 2TET C39 63 1.402 2.684 0.016 - 2TET C40 64 1.506 2.767 0.060 - 2TET C41 65 1.427 2.551 -0.051 - 2TET N2 66 1.453 2.577 -0.190 - 2TET C42 67 1.316 2.451 -0.028 - 2TET C43 68 1.415 3.045 0.476 - 2TET C44 69 1.326 3.003 0.573 - 2TET H20 70 1.384 2.667 0.554 - 2TET H21 71 1.550 2.744 0.404 - 2TET H22 72 1.684 2.973 0.000 - 2TET H23 73 1.967 3.278 0.043 - 2TET H24 74 2.090 3.159 -0.008 - 2TET H25 75 2.054 3.172 0.162 - 2TET H26 76 1.879 3.206 0.310 - 2TET H27 77 1.692 3.137 0.464 - 2TET H28 78 1.332 3.028 0.198 - 2TET H29 79 1.142 2.886 0.137 - 2TET H30 80 1.182 2.668 0.027 - 2TET H31 81 1.606 2.739 0.031 - 2TET H32 82 1.516 2.510 -0.000 - 2TET H33 83 1.378 2.633 -0.228 - 2TET H34 84 1.224 2.479 -0.081 - 2TET H35 85 1.284 2.450 0.076 - 2TET H36 86 1.346 2.352 -0.064 - 2TET H37 87 1.423 3.149 0.451 - 2TET H38 88 1.274 3.083 0.624 - 3TET C45 89 1.534 2.511 -0.279 - 3TET O5 90 1.591 2.407 -0.239 - 3TET C46 91 1.544 2.557 -0.424 - 3TET C47 92 1.500 2.682 -0.462 - 3TET C48 93 1.509 2.731 -0.595 - 3TET C49 94 1.556 2.645 -0.697 - 3TET C50 95 1.547 2.677 -0.841 - 3TET C51 96 1.562 2.802 -0.901 - 3TET C52 97 1.523 2.817 -1.038 - 3TET C53 98 1.488 2.706 -1.114 - 3TET O6 99 1.454 2.734 -1.243 - 3TET C54 100 1.432 2.618 -1.323 - 3TET C55 101 1.476 2.587 -1.054 - 3TET C56 102 1.502 2.567 -0.923 - 3TET C57 103 1.595 2.925 -0.830 - 3TET C58 104 1.710 2.932 -0.749 - 3TET C59 105 1.741 3.046 -0.666 - 3TET C60 106 1.658 3.154 -0.670 - 3TET C61 107 1.549 3.146 -0.756 - 3TET C62 108 1.519 3.036 -0.840 - 3TET C63 109 1.442 3.259 -0.755 - 3TET N3 110 1.496 3.362 -0.842 - 3TET C64 111 1.407 3.329 -0.624 - 3TET C65 112 1.606 2.524 -0.656 - 3TET C66 113 1.601 2.478 -0.524 - 3TET H39 114 1.454 2.747 -0.389 - 3TET H40 115 1.476 2.832 -0.612 - 3TET H41 116 1.518 2.912 -1.088 - 3TET H42 117 1.430 2.655 -1.425 - 3TET H43 118 1.335 2.572 -1.307 - 3TET H44 119 1.513 2.544 -1.316 - 3TET H45 120 1.450 2.501 -1.115 - 3TET H46 121 1.493 2.467 -0.881 - 3TET H47 122 1.778 2.847 -0.749 - 3TET H48 123 1.826 3.049 -0.600 - 3TET H49 124 1.675 3.237 -0.602 - 3TET H50 125 1.433 3.037 -0.905 - 3TET H51 126 1.346 3.217 -0.784 - 3TET H52 127 1.518 3.454 -0.806 - 3TET H53 128 1.362 3.256 -0.556 - 3TET H54 129 1.336 3.409 -0.647 - 3TET H55 130 1.495 3.380 -0.583 - 3TET H56 131 1.667 2.460 -0.721 - 3TET H57 132 1.650 2.384 -0.499 - 4TET C67 133 1.461 3.372 -0.976 - 4TET O7 134 1.361 3.304 -1.012 - 4TET C68 135 1.532 3.468 -1.063 - 4TET C69 136 1.491 3.491 -1.195 - 4TET C70 137 1.558 3.586 -1.274 - 4TET C71 138 1.666 3.662 -1.223 - 4TET C72 139 1.725 3.757 -1.308 - 4TET C73 140 1.775 3.888 -1.270 - 4TET C74 141 1.841 3.964 -1.365 - 4TET C75 142 1.868 3.924 -1.496 - 4TET O8 143 1.944 4.005 -1.577 - 4TET C76 144 2.024 3.947 -1.677 - 4TET C77 145 1.832 3.794 -1.531 - 4TET C78 146 1.753 3.720 -1.438 - 4TET C79 147 1.759 3.957 -1.141 - 4TET C80 148 1.860 4.032 -1.075 - 4TET C81 149 1.842 4.088 -0.953 - 4TET C82 150 1.720 4.070 -0.884 - 4TET C83 151 1.622 3.998 -0.942 - 4TET C84 152 1.638 3.948 -1.076 - 4TET C85 153 1.486 3.969 -0.875 - 4TET N4 154 1.471 3.826 -0.856 - 4TET C86 155 1.372 4.022 -0.965 - 4TET C87 156 1.705 3.643 -1.088 - 4TET C88 157 1.642 3.543 -1.012 - 4TET H58 158 1.410 3.436 -1.242 - 4TET H59 159 1.535 3.594 -1.381 - 4TET H60 160 1.895 4.056 -1.343 - 4TET H61 161 2.098 4.015 -1.717 - 4TET H62 162 1.965 3.906 -1.759 - 4TET H63 163 2.076 3.862 -1.630 - 4TET H64 164 1.849 3.762 -1.633 - 4TET H65 165 1.737 3.621 -1.480 - 4TET H66 166 1.959 4.039 -1.119 - 4TET H67 167 1.921 4.148 -0.909 - 4TET H68 168 1.714 4.111 -0.782 - 4TET H69 169 1.564 3.884 -1.123 - 4TET H70 170 1.482 4.021 -0.779 - 4TET H71 171 1.477 3.767 -0.939 - 4TET H72 172 1.351 3.965 -1.056 - 4TET H73 173 1.393 4.124 -0.998 - 4TET H74 174 1.280 4.019 -0.904 - 4TET H75 175 1.781 3.706 -1.043 - 4TET H76 176 1.671 3.530 -0.908 - 5CAP C89 177 1.618 1.770 1.408 - 5CAP O9 178 1.507 1.846 1.362 - 5CAP H77 179 1.623 1.792 1.515 - 5CAP H78 180 1.714 1.789 1.359 - 5CAP H79 181 1.592 1.664 1.401 - 6CAP C90 182 1.680 3.709 -0.500 - 6CAP C91 183 1.547 3.795 -0.498 - 6CAP C92 184 1.580 3.926 -0.429 - 6CAP C93 185 1.436 3.714 -0.445 - 6CAP O10 186 1.527 3.838 -0.629 - 6CAP C94 187 1.498 3.757 -0.737 - 6CAP O11 188 1.515 3.639 -0.745 - 6CAP H80 189 1.691 3.624 -0.569 - 6CAP H81 190 1.700 3.671 -0.399 - 6CAP H82 191 1.770 3.766 -0.522 - 6CAP H83 192 1.556 3.908 -0.323 - 6CAP H84 193 1.506 3.998 -0.464 - 6CAP H85 194 1.683 3.959 -0.440 - 6CAP H86 195 1.458 3.666 -0.349 - 6CAP H87 196 1.347 3.778 -0.448 - 6CAP H88 197 1.413 3.624 -0.501 - 4.37562 4.37562 4.37562 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74000.0 - 197 - 1TET C1 1 1.562 1.874 0.782 - 1TET O1 2 1.559 1.832 0.669 - 1TET C2 3 1.462 1.975 0.819 - 1TET C3 4 1.463 2.017 0.955 - 1TET C4 5 1.370 2.117 0.995 - 1TET C5 6 1.282 2.180 0.906 - 1TET C6 7 1.195 2.291 0.953 - 1TET C7 8 1.190 2.415 0.870 - 1TET C8 9 1.111 2.515 0.925 - 1TET C9 10 1.034 2.493 1.039 - 1TET O2 11 0.955 2.598 1.069 - 1TET C10 12 0.875 2.590 1.188 - 1TET C11 13 1.038 2.371 1.106 - 1TET C12 14 1.121 2.270 1.066 - 1TET C13 15 1.261 2.443 0.744 - 1TET C14 16 1.192 2.484 0.628 - 1TET C15 17 1.263 2.504 0.503 - 1TET C16 18 1.400 2.483 0.502 - 1TET C17 19 1.475 2.444 0.617 - 1TET C18 20 1.404 2.418 0.738 - 1TET C19 21 1.625 2.419 0.625 - 1TET N1 22 1.692 2.544 0.580 - 1TET C20 23 1.673 2.309 0.519 - 1TET C21 24 1.281 2.138 0.772 - 1TET C22 25 1.366 2.030 0.734 - 1TET H1 26 1.539 1.972 1.018 - 1TET H2 27 1.375 2.151 1.097 - 1TET H3 28 1.107 2.609 0.871 - 1TET H4 29 0.801 2.510 1.189 - 1TET H5 30 0.816 2.683 1.195 - 1TET H6 31 0.940 2.577 1.275 - 1TET H7 32 0.982 2.366 1.198 - 1TET H8 33 1.123 2.176 1.120 - 1TET H9 34 1.085 2.505 0.631 - 1TET H10 35 1.200 2.524 0.418 - 1TET H11 36 1.456 2.494 0.409 - 1TET H12 37 1.450 2.387 0.831 - 1TET H13 38 1.651 2.391 0.726 - 1TET H14 39 1.697 2.569 0.481 - 1TET H15 40 1.610 2.220 0.517 - 1TET H16 41 1.778 2.288 0.540 - 1TET H17 42 1.668 2.346 0.417 - 1TET H18 43 1.214 2.185 0.701 - 1TET H19 44 1.367 1.994 0.632 - 2TET C23 45 1.745 2.640 0.669 - 2TET O3 46 1.737 2.617 0.792 - 2TET C24 47 1.776 2.771 0.617 - 2TET C25 48 1.806 2.799 0.475 - 2TET C26 49 1.837 2.921 0.426 - 2TET C27 50 1.836 3.036 0.514 - 2TET C28 51 1.865 3.172 0.454 - 2TET C29 52 1.821 3.225 0.327 - 2TET C30 53 1.864 3.355 0.290 - 2TET C31 54 1.951 3.432 0.361 - 2TET O4 55 1.965 3.563 0.322 - 2TET C32 56 2.048 3.650 0.401 - 2TET C33 57 1.998 3.382 0.486 - 2TET C34 58 1.955 3.258 0.532 - 2TET C35 59 1.736 3.152 0.236 - 2TET C36 60 1.616 3.097 0.290 - 2TET C37 61 1.527 3.028 0.212 - 2TET C38 62 1.546 3.024 0.073 - 2TET C39 63 1.667 3.086 0.019 - 2TET C40 64 1.766 3.142 0.101 - 2TET C41 65 1.696 3.072 -0.127 - 2TET N2 66 1.578 3.094 -0.208 - 2TET C42 67 1.746 2.931 -0.156 - 2TET C43 68 1.817 3.012 0.647 - 2TET C44 69 1.785 2.879 0.703 - 2TET H20 70 1.819 2.716 0.407 - 2TET H21 71 1.858 2.933 0.320 - 2TET H22 72 1.824 3.390 0.197 - 2TET H23 73 2.145 3.603 0.417 - 2TET H24 74 2.003 3.660 0.500 - 2TET H25 75 2.059 3.747 0.353 - 2TET H26 76 2.057 3.438 0.557 - 2TET H27 77 1.982 3.225 0.632 - 2TET H28 78 1.595 3.112 0.395 - 2TET H29 79 1.444 2.974 0.256 - 2TET H30 80 1.480 2.964 0.012 - 2TET H31 81 1.860 3.182 0.064 - 2TET H32 82 1.777 3.141 -0.150 - 2TET H33 83 1.528 3.013 -0.243 - 2TET H34 84 1.670 2.853 -0.158 - 2TET H35 85 1.824 2.899 -0.085 - 2TET H36 86 1.792 2.919 -0.256 - 2TET H37 87 1.832 3.091 0.720 - 2TET H38 88 1.769 2.872 0.810 - 3TET C45 89 1.532 3.220 -0.249 - 3TET O5 90 1.593 3.318 -0.212 - 3TET C46 91 1.405 3.230 -0.320 - 3TET C47 92 1.359 3.348 -0.378 - 3TET C48 93 1.237 3.361 -0.440 - 3TET C49 94 1.160 3.243 -0.452 - 3TET C50 95 1.031 3.263 -0.517 - 3TET C51 96 0.965 3.161 -0.597 - 3TET C52 97 0.836 3.186 -0.649 - 3TET C53 98 0.760 3.301 -0.611 - 3TET O6 99 0.631 3.309 -0.662 - 3TET C54 100 0.586 3.437 -0.715 - 3TET C55 101 0.817 3.388 -0.519 - 3TET C56 102 0.952 3.372 -0.482 - 3TET C57 103 1.027 3.029 -0.632 - 3TET C58 104 0.956 2.922 -0.598 - 3TET C59 105 1.014 2.793 -0.615 - 3TET C60 106 1.137 2.774 -0.680 - 3TET C61 107 1.209 2.890 -0.717 - 3TET C62 108 1.151 3.016 -0.695 - 3TET C63 109 1.343 2.883 -0.794 - 3TET N3 110 1.426 3.004 -0.783 - 3TET C64 111 1.327 2.867 -0.943 - 3TET C65 112 1.200 3.127 -0.388 - 3TET C66 113 1.328 3.119 -0.324 - 3TET H39 114 1.422 3.436 -0.365 - 3TET H40 115 1.207 3.452 -0.491 - 3TET H41 116 0.787 3.119 -0.719 - 3TET H42 117 0.588 3.512 -0.636 - 3TET H43 118 0.486 3.426 -0.759 - 3TET H44 119 0.650 3.467 -0.797 - 3TET H45 120 0.763 3.471 -0.475 - 3TET H46 121 0.984 3.446 -0.409 - 3TET H47 122 0.858 2.939 -0.554 - 3TET H48 123 0.960 2.707 -0.577 - 3TET H49 124 1.182 2.678 -0.705 - 3TET H50 125 1.200 3.108 -0.722 - 3TET H51 126 1.393 2.793 -0.757 - 3TET H52 127 1.416 3.088 -0.839 - 3TET H53 128 1.297 2.763 -0.953 - 3TET H54 129 1.416 2.874 -1.006 - 3TET H55 130 1.255 2.941 -0.983 - 3TET H56 131 1.136 3.040 -0.381 - 3TET H57 132 1.354 3.026 -0.274 - 4TET C67 133 1.502 3.025 -0.669 - 4TET O7 134 1.524 2.932 -0.590 - 4TET C68 135 1.554 3.166 -0.636 - 4TET C69 136 1.660 3.192 -0.551 - 4TET C70 137 1.705 3.321 -0.537 - 4TET C71 138 1.640 3.434 -0.590 - 4TET C72 139 1.675 3.573 -0.548 - 4TET C73 140 1.697 3.683 -0.641 - 4TET C74 141 1.728 3.806 -0.587 - 4TET C75 142 1.727 3.838 -0.450 - 4TET O8 143 1.739 3.970 -0.417 - 4TET C76 144 1.724 4.013 -0.282 - 4TET C77 145 1.700 3.735 -0.363 - 4TET C78 146 1.675 3.607 -0.412 - 4TET C79 147 1.697 3.664 -0.788 - 4TET C80 148 1.628 3.760 -0.865 - 4TET C81 149 1.618 3.743 -1.000 - 4TET C82 150 1.676 3.636 -1.065 - 4TET C83 151 1.743 3.538 -0.991 - 4TET C84 152 1.760 3.560 -0.853 - 4TET C85 153 1.779 3.411 -1.060 - 4TET N4 154 1.677 3.311 -1.004 - 4TET C86 155 1.926 3.375 -1.047 - 4TET C87 156 1.528 3.412 -0.673 - 4TET C88 157 1.481 3.278 -0.696 - 4TET H58 158 1.714 3.118 -0.492 - 4TET H59 159 1.796 3.335 -0.481 - 4TET H60 160 1.742 3.894 -0.649 - 4TET H61 161 1.622 3.994 -0.248 - 4TET H62 162 1.734 4.121 -0.268 - 4TET H63 163 1.793 3.966 -0.211 - 4TET H64 164 1.693 3.756 -0.256 - 4TET H65 165 1.650 3.533 -0.337 - 4TET H66 166 1.594 3.852 -0.817 - 4TET H67 167 1.554 3.812 -1.053 - 4TET H68 168 1.665 3.611 -1.170 - 4TET H69 169 1.811 3.489 -0.787 - 4TET H70 170 1.765 3.430 -1.166 - 4TET H71 171 1.696 3.278 -0.909 - 4TET H72 172 1.945 3.270 -1.067 - 4TET H73 173 1.966 3.398 -0.947 - 4TET H74 174 1.992 3.433 -1.111 - 4TET H75 175 1.474 3.493 -0.721 - 4TET H76 176 1.396 3.262 -0.760 - 5CAP C89 177 1.727 1.709 0.829 - 5CAP O9 178 1.639 1.817 0.882 - 5CAP H77 179 1.677 1.641 0.760 - 5CAP H78 180 1.769 1.656 0.914 - 5CAP H79 181 1.811 1.751 0.773 - 6CAP C90 182 1.376 3.486 -1.316 - 6CAP C91 183 1.390 3.356 -1.234 - 6CAP C92 184 1.411 3.226 -1.319 - 6CAP C93 185 1.261 3.346 -1.138 - 6CAP O10 186 1.514 3.381 -1.156 - 6CAP C94 187 1.546 3.303 -1.048 - 6CAP O11 188 1.478 3.208 -1.000 - 6CAP H80 189 1.297 3.474 -1.391 - 6CAP H81 190 1.471 3.514 -1.362 - 6CAP H82 191 1.349 3.568 -1.250 - 6CAP H83 192 1.323 3.209 -1.383 - 6CAP H84 193 1.423 3.143 -1.249 - 6CAP H85 194 1.501 3.232 -1.380 - 6CAP H86 195 1.173 3.377 -1.196 - 6CAP H87 196 1.262 3.244 -1.099 - 6CAP H88 197 1.268 3.419 -1.057 - 4.37055 4.37055 4.37055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78000.0 - 197 - 1TET C1 1 1.277 3.351 0.573 - 1TET O1 2 1.372 3.318 0.638 - 1TET C2 3 1.180 3.244 0.547 - 1TET C3 4 1.061 3.274 0.485 - 1TET C4 5 0.964 3.171 0.453 - 1TET C5 6 0.985 3.041 0.481 - 1TET C6 7 0.879 2.937 0.466 - 1TET C7 8 0.897 2.807 0.409 - 1TET C8 9 0.788 2.719 0.408 - 1TET C9 10 0.662 2.758 0.441 - 1TET O2 11 0.563 2.668 0.421 - 1TET C10 12 0.464 2.652 0.528 - 1TET C11 13 0.643 2.890 0.496 - 1TET C12 14 0.747 2.976 0.517 - 1TET C13 15 1.029 2.762 0.361 - 1TET C14 16 1.081 2.646 0.415 - 1TET C15 17 1.210 2.607 0.382 - 1TET C16 18 1.289 2.684 0.295 - 1TET C17 19 1.236 2.802 0.242 - 1TET C18 20 1.109 2.842 0.281 - 1TET C19 21 1.317 2.899 0.152 - 1TET N1 22 1.453 2.855 0.113 - 1TET C20 23 1.343 3.027 0.224 - 1TET C21 24 1.102 3.013 0.551 - 1TET C22 25 1.202 3.112 0.586 - 1TET H1 26 1.042 3.375 0.448 - 1TET H2 27 0.871 3.200 0.404 - 1TET H3 28 0.797 2.617 0.370 - 1TET H4 29 0.417 2.557 0.503 - 1TET H5 30 0.390 2.733 0.526 - 1TET H6 31 0.518 2.649 0.624 - 1TET H7 32 0.541 2.916 0.522 - 1TET H8 33 0.723 3.069 0.567 - 1TET H9 34 1.032 2.591 0.494 - 1TET H10 35 1.256 2.521 0.428 - 1TET H11 36 1.384 2.642 0.264 - 1TET H12 37 1.074 2.937 0.241 - 1TET H13 38 1.260 2.920 0.062 - 1TET H14 39 1.532 2.888 0.169 - 1TET H15 40 1.433 3.075 0.184 - 1TET H16 41 1.338 3.016 0.333 - 1TET H17 42 1.262 3.098 0.201 - 1TET H18 43 1.123 2.912 0.586 - 1TET H19 44 1.288 3.085 0.645 - 2TET C23 45 1.486 2.783 0.003 - 2TET O3 46 1.400 2.748 -0.077 - 2TET C24 47 1.634 2.750 -0.028 - 2TET C25 48 1.674 2.656 -0.127 - 2TET C26 49 1.802 2.628 -0.160 - 2TET C27 50 1.909 2.702 -0.089 - 2TET C28 51 2.050 2.669 -0.122 - 2TET C29 52 2.155 2.761 -0.125 - 2TET C30 53 2.287 2.730 -0.144 - 2TET C31 54 2.321 2.594 -0.153 - 2TET O4 55 2.445 2.541 -0.174 - 2TET C32 56 2.551 2.636 -0.176 - 2TET C33 57 2.225 2.498 -0.156 - 2TET C34 58 2.092 2.534 -0.134 - 2TET C35 59 2.120 2.907 -0.121 - 2TET C36 60 2.166 2.993 -0.019 - 2TET C37 61 2.132 3.133 -0.025 - 2TET C38 62 2.057 3.174 -0.129 - 2TET C39 63 2.002 3.094 -0.222 - 2TET C40 64 2.042 2.959 -0.224 - 2TET C41 65 1.915 3.159 -0.332 - 2TET N2 66 1.814 3.068 -0.381 - 2TET C42 67 1.991 3.216 -0.445 - 2TET C43 68 1.874 2.794 0.005 - 2TET C44 69 1.738 2.811 0.046 - 2TET H20 70 1.591 2.607 -0.180 - 2TET H21 71 1.818 2.551 -0.235 - 2TET H22 72 2.361 2.809 -0.147 - 2TET H23 73 2.543 2.708 -0.258 - 2TET H24 74 2.640 2.574 -0.186 - 2TET H25 75 2.563 2.691 -0.082 - 2TET H26 76 2.253 2.395 -0.170 - 2TET H27 77 2.024 2.451 -0.122 - 2TET H28 78 2.220 2.942 0.059 - 2TET H29 79 2.167 3.195 0.057 - 2TET H30 80 2.027 3.277 -0.138 - 2TET H31 81 2.011 2.897 -0.306 - 2TET H32 82 1.856 3.237 -0.284 - 2TET H33 83 1.837 2.968 -0.382 - 2TET H34 84 2.080 3.157 -0.468 - 2TET H35 85 2.031 3.316 -0.423 - 2TET H36 86 1.928 3.223 -0.535 - 2TET H37 87 1.950 2.841 0.066 - 2TET H38 88 1.724 2.884 0.123 - 3TET C45 89 1.690 3.091 -0.437 - 3TET O5 90 1.651 3.207 -0.458 - 3TET C46 91 1.598 2.980 -0.470 - 3TET C47 92 1.614 2.850 -0.415 - 3TET C48 93 1.530 2.744 -0.454 - 3TET C49 94 1.420 2.764 -0.537 - 3TET C50 95 1.336 2.652 -0.586 - 3TET C51 96 1.192 2.649 -0.599 - 3TET C52 97 1.129 2.538 -0.652 - 3TET C53 98 1.196 2.427 -0.693 - 3TET O6 99 1.126 2.322 -0.748 - 3TET C54 100 1.198 2.231 -0.827 - 3TET C55 101 1.332 2.425 -0.685 - 3TET C56 102 1.400 2.538 -0.632 - 3TET C57 103 1.108 2.767 -0.556 - 3TET C58 104 1.020 2.834 -0.640 - 3TET C59 105 0.940 2.936 -0.596 - 3TET C60 106 0.951 2.981 -0.461 - 3TET C61 107 1.033 2.914 -0.374 - 3TET C62 108 1.110 2.806 -0.418 - 3TET C63 109 1.049 2.961 -0.231 - 3TET N3 110 1.187 3.007 -0.209 - 3TET C64 111 1.025 2.846 -0.140 - 3TET C65 112 1.397 2.895 -0.583 - 3TET C66 113 1.483 3.000 -0.553 - 3TET H39 114 1.686 2.833 -0.336 - 3TET H40 115 1.539 2.647 -0.405 - 3TET H41 116 1.020 2.538 -0.646 - 3TET H42 117 1.122 2.176 -0.882 - 3TET H43 118 1.255 2.160 -0.768 - 3TET H44 119 1.273 2.275 -0.893 - 3TET H45 120 1.397 2.350 -0.729 - 3TET H46 121 1.508 2.550 -0.633 - 3TET H47 122 1.000 2.802 -0.742 - 3TET H48 123 0.872 2.976 -0.670 - 3TET H49 124 0.889 3.065 -0.429 - 3TET H50 125 1.183 2.767 -0.348 - 3TET H51 126 0.980 3.044 -0.211 - 3TET H52 127 1.253 2.945 -0.164 - 3TET H53 128 1.094 2.760 -0.143 - 3TET H54 129 0.924 2.811 -0.165 - 3TET H55 130 1.020 2.885 -0.037 - 3TET H56 131 1.323 2.907 -0.663 - 3TET H57 132 1.467 3.099 -0.594 - 4TET C67 133 1.214 3.147 -0.192 - 4TET O7 134 1.127 3.230 -0.209 - 4TET C68 135 1.343 3.190 -0.146 - 4TET C69 136 1.457 3.111 -0.164 - 4TET C70 137 1.580 3.153 -0.117 - 4TET C71 138 1.592 3.274 -0.058 - 4TET C72 139 1.731 3.303 0.004 - 4TET C73 140 1.797 3.425 -0.013 - 4TET C74 141 1.912 3.449 0.072 - 4TET C75 142 1.970 3.360 0.162 - 4TET O8 143 2.073 3.401 0.239 - 4TET C76 144 2.136 3.305 0.329 - 4TET C77 145 1.908 3.231 0.163 - 4TET C78 146 1.787 3.208 0.088 - 4TET C79 147 1.756 3.535 -0.101 - 4TET C80 148 1.766 3.666 -0.070 - 4TET C81 149 1.726 3.768 -0.148 - 4TET C82 150 1.678 3.740 -0.280 - 4TET C83 151 1.656 3.608 -0.316 - 4TET C84 152 1.697 3.506 -0.232 - 4TET C85 153 1.613 3.577 -0.458 - 4TET N4 154 1.519 3.469 -0.464 - 4TET C86 155 1.738 3.525 -0.537 - 4TET C87 156 1.482 3.355 -0.039 - 4TET C88 157 1.358 3.320 -0.090 - 4TET H58 158 1.448 3.020 -0.223 - 4TET H59 159 1.666 3.088 -0.131 - 4TET H60 160 1.958 3.547 0.068 - 4TET H61 161 2.220 3.351 0.381 - 4TET H62 162 2.184 3.224 0.274 - 4TET H63 163 2.058 3.270 0.397 - 4TET H64 164 1.940 3.150 0.227 - 4TET H65 165 1.731 3.119 0.110 - 4TET H66 166 1.814 3.690 0.024 - 4TET H67 167 1.726 3.871 -0.113 - 4TET H68 168 1.662 3.820 -0.352 - 4TET H69 169 1.678 3.403 -0.262 - 4TET H70 170 1.579 3.665 -0.512 - 4TET H71 171 1.550 3.372 -0.456 - 4TET H72 172 1.829 3.574 -0.500 - 4TET H73 173 1.724 3.542 -0.645 - 4TET H74 174 1.758 3.420 -0.517 - 4TET H75 175 1.498 3.448 0.013 - 4TET H76 176 1.278 3.392 -0.075 - 5CAP C89 177 1.351 3.574 0.540 - 5CAP O9 178 1.246 3.479 0.533 - 5CAP H77 179 1.421 3.564 0.457 - 5CAP H78 180 1.403 3.562 0.636 - 5CAP H79 181 1.313 3.677 0.534 - 6CAP C90 182 1.210 3.402 -0.771 - 6CAP C91 183 1.220 3.358 -0.624 - 6CAP C92 184 1.188 3.204 -0.623 - 6CAP C93 185 1.108 3.438 -0.540 - 6CAP O10 186 1.357 3.361 -0.583 - 6CAP C94 187 1.402 3.483 -0.536 - 6CAP O11 188 1.359 3.593 -0.573 - 6CAP H80 189 1.288 3.358 -0.835 - 6CAP H81 190 1.214 3.512 -0.773 - 6CAP H82 191 1.114 3.386 -0.822 - 6CAP H83 192 1.256 3.154 -0.692 - 6CAP H84 193 1.093 3.175 -0.668 - 6CAP H85 194 1.195 3.166 -0.520 - 6CAP H86 195 1.006 3.400 -0.554 - 6CAP H87 196 1.139 3.420 -0.436 - 6CAP H88 197 1.110 3.543 -0.568 - 4.37320 4.37320 4.37320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82000.0 - 197 - 1TET C1 1 1.303 2.430 0.795 - 1TET O1 2 1.373 2.497 0.871 - 1TET C2 3 1.182 2.506 0.738 - 1TET C3 4 1.148 2.633 0.783 - 1TET C4 5 1.055 2.706 0.714 - 1TET C5 6 0.986 2.651 0.606 - 1TET C6 7 0.882 2.729 0.539 - 1TET C7 8 0.868 2.751 0.400 - 1TET C8 9 0.762 2.836 0.358 - 1TET C9 10 0.667 2.886 0.445 - 1TET O2 11 0.573 2.973 0.391 - 1TET C10 12 0.477 3.019 0.479 - 1TET C11 13 0.679 2.856 0.582 - 1TET C12 14 0.791 2.787 0.631 - 1TET C13 15 0.964 2.707 0.299 - 1TET C14 16 0.913 2.634 0.192 - 1TET C15 17 0.994 2.564 0.103 - 1TET C16 18 1.133 2.570 0.121 - 1TET C17 19 1.187 2.647 0.222 - 1TET C18 20 1.103 2.722 0.312 - 1TET C19 21 1.342 2.656 0.239 - 1TET N1 22 1.410 2.650 0.114 - 1TET C20 23 1.377 2.528 0.317 - 1TET C21 24 1.019 2.521 0.563 - 1TET C22 25 1.111 2.448 0.634 - 1TET H1 26 1.197 2.673 0.871 - 1TET H2 27 1.027 2.803 0.755 - 1TET H3 28 0.740 2.858 0.255 - 1TET H4 29 0.428 2.935 0.530 - 1TET H5 30 0.398 3.061 0.416 - 1TET H6 31 0.520 3.096 0.543 - 1TET H7 32 0.612 2.896 0.656 - 1TET H8 33 0.791 2.773 0.739 - 1TET H9 34 0.806 2.633 0.177 - 1TET H10 35 0.960 2.507 0.016 - 1TET H11 36 1.203 2.524 0.051 - 1TET H12 37 1.143 2.779 0.395 - 1TET H13 38 1.373 2.744 0.298 - 1TET H14 39 1.450 2.559 0.089 - 1TET H15 40 1.319 2.511 0.408 - 1TET H16 41 1.479 2.535 0.359 - 1TET H17 42 1.365 2.441 0.252 - 1TET H18 43 0.981 2.474 0.473 - 1TET H19 44 1.130 2.347 0.599 - 2TET C23 45 1.474 2.757 0.054 - 2TET O3 46 1.454 2.873 0.093 - 2TET C24 47 1.551 2.737 -0.072 - 2TET C25 48 1.639 2.837 -0.125 - 2TET C26 49 1.704 2.809 -0.244 - 2TET C27 50 1.691 2.690 -0.306 - 2TET C28 51 1.770 2.656 -0.425 - 2TET C29 52 1.824 2.526 -0.444 - 2TET C30 53 1.894 2.495 -0.564 - 2TET C31 54 1.910 2.587 -0.667 - 2TET O4 55 1.977 2.560 -0.781 - 2TET C32 56 2.079 2.461 -0.773 - 2TET C33 57 1.848 2.709 -0.649 - 2TET C34 58 1.791 2.744 -0.529 - 2TET C35 59 1.833 2.420 -0.338 - 2TET C36 60 1.789 2.294 -0.363 - 2TET C37 61 1.788 2.202 -0.251 - 2TET C38 62 1.833 2.232 -0.129 - 2TET C39 63 1.873 2.361 -0.099 - 2TET C40 64 1.872 2.455 -0.205 - 2TET C41 65 1.914 2.394 0.046 - 2TET N2 66 1.902 2.535 0.074 - 2TET C42 67 2.054 2.340 0.081 - 2TET C43 68 1.607 2.592 -0.255 - 2TET C44 69 1.532 2.616 -0.142 - 2TET H20 70 1.652 2.932 -0.073 - 2TET H21 71 1.773 2.883 -0.284 - 2TET H22 72 1.939 2.396 -0.564 - 2TET H23 73 2.121 2.432 -0.870 - 2TET H24 74 2.042 2.370 -0.723 - 2TET H25 75 2.162 2.499 -0.713 - 2TET H26 76 1.873 2.774 -0.733 - 2TET H27 77 1.745 2.843 -0.524 - 2TET H28 78 1.741 2.272 -0.457 - 2TET H29 79 1.750 2.101 -0.260 - 2TET H30 80 1.828 2.159 -0.049 - 2TET H31 81 1.905 2.557 -0.186 - 2TET H32 82 1.845 2.333 0.107 - 2TET H33 83 1.984 2.589 0.048 - 2TET H34 84 2.057 2.231 0.065 - 2TET H35 85 2.071 2.350 0.190 - 2TET H36 86 2.132 2.398 0.032 - 2TET H37 87 1.596 2.498 -0.307 - 2TET H38 88 1.462 2.538 -0.117 - 3TET C45 89 1.795 2.600 0.139 - 3TET O5 90 1.699 2.534 0.168 - 3TET C46 91 1.806 2.740 0.181 - 3TET C47 92 1.871 2.833 0.099 - 3TET C48 93 1.868 2.967 0.137 - 3TET C49 94 1.809 3.014 0.249 - 3TET C50 95 1.818 3.159 0.291 - 3TET C51 96 1.791 3.271 0.214 - 3TET C52 97 1.823 3.404 0.266 - 3TET C53 98 1.887 3.414 0.389 - 3TET O6 99 1.914 3.542 0.442 - 3TET C54 100 1.811 3.629 0.430 - 3TET C55 101 1.906 3.303 0.470 - 3TET C56 102 1.877 3.178 0.413 - 3TET C57 103 1.741 3.265 0.070 - 3TET C58 104 1.626 3.189 0.043 - 3TET C59 105 1.577 3.188 -0.084 - 3TET C60 106 1.643 3.255 -0.187 - 3TET C61 107 1.750 3.344 -0.163 - 3TET C62 108 1.794 3.344 -0.030 - 3TET C63 109 1.813 3.429 -0.277 - 3TET N3 110 1.708 3.513 -0.342 - 3TET C64 111 1.867 3.338 -0.385 - 3TET C65 112 1.746 2.918 0.333 - 3TET C66 113 1.744 2.781 0.301 - 3TET H39 114 1.915 2.795 0.007 - 3TET H40 115 1.911 3.034 0.063 - 3TET H41 116 1.806 3.494 0.208 - 3TET H42 117 1.813 3.683 0.336 - 3TET H43 118 1.830 3.698 0.513 - 3TET H44 119 1.713 3.587 0.454 - 3TET H45 120 1.939 3.307 0.573 - 3TET H46 121 1.879 3.093 0.481 - 3TET H47 122 1.569 3.136 0.118 - 3TET H48 123 1.498 3.119 -0.113 - 3TET H49 124 1.609 3.236 -0.288 - 3TET H50 125 1.878 3.406 0.001 - 3TET H51 126 1.902 3.484 -0.243 - 3TET H52 127 1.636 3.465 -0.396 - 3TET H53 128 1.901 3.396 -0.472 - 3TET H54 129 1.784 3.277 -0.426 - 3TET H55 130 1.950 3.275 -0.353 - 3TET H56 131 1.702 2.957 0.423 - 3TET H57 132 1.687 2.709 0.358 - 4TET C67 133 1.696 3.651 -0.345 - 4TET O7 134 1.787 3.718 -0.287 - 4TET C68 135 1.585 3.704 -0.421 - 4TET C69 136 1.596 3.832 -0.481 - 4TET C70 137 1.497 3.885 -0.556 - 4TET C71 138 1.372 3.815 -0.567 - 4TET C72 139 1.263 3.881 -0.637 - 4TET C73 140 1.164 3.811 -0.720 - 4TET C74 141 1.050 3.885 -0.773 - 4TET C75 142 1.033 4.023 -0.741 - 4TET O8 143 0.925 4.087 -0.789 - 4TET C76 144 0.884 4.216 -0.749 - 4TET C77 145 1.127 4.085 -0.663 - 4TET C78 146 1.239 4.022 -0.614 - 4TET C79 147 1.180 3.664 -0.755 - 4TET C80 148 1.071 3.574 -0.742 - 4TET C81 149 1.092 3.437 -0.757 - 4TET C82 150 1.220 3.390 -0.779 - 4TET C83 151 1.330 3.474 -0.799 - 4TET C84 152 1.307 3.610 -0.790 - 4TET C85 153 1.468 3.418 -0.823 - 4TET N4 154 1.533 3.413 -0.699 - 4TET C86 155 1.549 3.506 -0.930 - 4TET C87 156 1.369 3.686 -0.510 - 4TET C88 157 1.472 3.632 -0.435 - 4TET H58 158 1.690 3.888 -0.476 - 4TET H59 159 1.515 3.982 -0.602 - 4TET H60 160 0.978 3.832 -0.835 - 4TET H61 161 0.951 4.291 -0.792 - 4TET H62 162 0.878 4.233 -0.641 - 4TET H63 163 0.781 4.232 -0.784 - 4TET H64 164 1.118 4.189 -0.632 - 4TET H65 165 1.310 4.080 -0.556 - 4TET H66 166 0.973 3.604 -0.708 - 4TET H67 167 1.006 3.373 -0.745 - 4TET H68 168 1.232 3.283 -0.794 - 4TET H69 169 1.392 3.677 -0.799 - 4TET H70 170 1.457 3.324 -0.876 - 4TET H71 171 1.541 3.503 -0.651 - 4TET H72 172 1.605 3.589 -0.888 - 4TET H73 173 1.479 3.544 -1.006 - 4TET H74 174 1.618 3.441 -0.984 - 4TET H75 175 1.276 3.627 -0.516 - 4TET H76 176 1.456 3.538 -0.384 - 5CAP C89 177 1.445 2.243 0.805 - 5CAP O9 178 1.333 2.306 0.752 - 5CAP H77 179 1.531 2.311 0.807 - 5CAP H78 180 1.481 2.160 0.743 - 5CAP H79 181 1.435 2.203 0.907 - 6CAP C90 182 1.296 3.142 -0.523 - 6CAP C91 183 1.422 3.092 -0.591 - 6CAP C92 184 1.387 2.980 -0.688 - 6CAP C93 185 1.510 3.033 -0.480 - 6CAP O10 186 1.477 3.192 -0.668 - 6CAP C94 187 1.514 3.304 -0.617 - 6CAP O11 188 1.549 3.327 -0.504 - 6CAP H80 189 1.312 3.217 -0.445 - 6CAP H81 190 1.249 3.059 -0.471 - 6CAP H82 191 1.232 3.185 -0.601 - 6CAP H83 192 1.319 2.905 -0.645 - 6CAP H84 193 1.478 2.929 -0.722 - 6CAP H85 194 1.339 3.020 -0.777 - 6CAP H86 195 1.483 3.071 -0.380 - 6CAP H87 196 1.499 2.925 -0.469 - 6CAP H88 197 1.614 3.061 -0.496 - 4.36017 4.36017 4.36017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90000.0 - 197 - 1TET C1 1 2.207 2.562 0.916 - 1TET O1 2 2.309 2.515 0.958 - 1TET C2 3 2.085 2.535 0.996 - 1TET C3 4 1.962 2.590 0.948 - 1TET C4 5 1.841 2.575 1.012 - 1TET C5 6 1.832 2.508 1.132 - 1TET C6 7 1.703 2.491 1.203 - 1TET C7 8 1.592 2.444 1.144 - 1TET C8 9 1.476 2.432 1.224 - 1TET C9 10 1.467 2.462 1.358 - 1TET O2 11 1.347 2.435 1.422 - 1TET C10 12 1.341 2.446 1.565 - 1TET C11 13 1.583 2.516 1.417 - 1TET C12 14 1.699 2.523 1.344 - 1TET C13 15 1.581 2.400 1.006 - 1TET C14 16 1.669 2.300 0.958 - 1TET C15 17 1.652 2.241 0.833 - 1TET C16 18 1.540 2.276 0.752 - 1TET C17 19 1.459 2.380 0.792 - 1TET C18 20 1.475 2.435 0.921 - 1TET C19 21 1.344 2.428 0.695 - 1TET N1 22 1.323 2.568 0.688 - 1TET C20 23 1.214 2.363 0.745 - 1TET C21 24 1.951 2.461 1.189 - 1TET C22 25 2.076 2.467 1.120 - 1TET H1 26 1.972 2.653 0.861 - 1TET H2 27 1.756 2.629 0.971 - 1TET H3 28 1.383 2.398 1.182 - 1TET H4 29 1.419 2.385 1.610 - 1TET H5 30 1.242 2.407 1.593 - 1TET H6 31 1.348 2.550 1.597 - 1TET H7 32 1.581 2.539 1.522 - 1TET H8 33 1.784 2.557 1.401 - 1TET H9 34 1.757 2.273 1.017 - 1TET H10 35 1.725 2.166 0.800 - 1TET H11 36 1.528 2.234 0.653 - 1TET H12 37 1.402 2.505 0.959 - 1TET H13 38 1.362 2.383 0.597 - 1TET H14 39 1.249 2.605 0.747 - 1TET H15 40 1.122 2.396 0.693 - 1TET H16 41 1.187 2.399 0.845 - 1TET H17 42 1.231 2.255 0.738 - 1TET H18 43 1.952 2.422 1.290 - 1TET H19 44 2.162 2.431 1.175 - 2TET C23 45 1.381 2.653 0.597 - 2TET O3 46 1.480 2.611 0.533 - 2TET C24 47 1.317 2.778 0.546 - 2TET C25 48 1.380 2.867 0.458 - 2TET C26 49 1.311 2.969 0.389 - 2TET C27 50 1.174 2.991 0.419 - 2TET C28 51 1.086 3.094 0.347 - 2TET C29 52 1.088 3.096 0.206 - 2TET C30 53 1.010 3.196 0.143 - 2TET C31 54 0.943 3.296 0.215 - 2TET O4 55 0.878 3.400 0.151 - 2TET C32 56 0.942 3.528 0.138 - 2TET C33 57 0.938 3.279 0.357 - 2TET C34 58 1.009 3.176 0.423 - 2TET C35 59 1.152 2.992 0.120 - 2TET C36 60 1.139 2.848 0.137 - 2TET C37 61 1.198 2.756 0.054 - 2TET C38 62 1.280 2.800 -0.054 - 2TET C39 63 1.308 2.936 -0.067 - 2TET C40 64 1.240 3.030 0.018 - 2TET C41 65 1.404 2.988 -0.171 - 2TET N2 66 1.350 2.997 -0.307 - 2TET C42 67 1.525 2.902 -0.186 - 2TET C43 68 1.121 2.924 0.529 - 2TET C44 69 1.188 2.823 0.588 - 2TET H20 70 1.478 2.831 0.432 - 2TET H21 71 1.369 3.021 0.313 - 2TET H22 72 1.009 3.197 0.033 - 2TET H23 73 0.871 3.611 0.151 - 2TET H24 74 0.985 3.535 0.037 - 2TET H25 75 1.018 3.535 0.215 - 2TET H26 76 0.878 3.349 0.412 - 2TET H27 77 1.001 3.176 0.531 - 2TET H28 78 1.078 2.806 0.216 - 2TET H29 79 1.161 2.657 0.075 - 2TET H30 80 1.317 2.727 -0.125 - 2TET H31 81 1.255 3.131 -0.019 - 2TET H32 82 1.434 3.088 -0.142 - 2TET H33 83 1.351 2.914 -0.366 - 2TET H34 84 1.502 2.807 -0.236 - 2TET H35 85 1.558 2.875 -0.085 - 2TET H36 86 1.612 2.946 -0.234 - 2TET H37 87 1.019 2.944 0.559 - 2TET H38 88 1.131 2.766 0.661 - 3TET C45 89 1.301 3.116 -0.364 - 3TET O5 90 1.311 3.222 -0.297 - 3TET C46 91 1.233 3.126 -0.499 - 3TET C47 92 1.198 3.009 -0.568 - 3TET C48 93 1.125 3.022 -0.689 - 3TET C49 94 1.086 3.144 -0.743 - 3TET C50 95 1.021 3.162 -0.874 - 3TET C51 96 1.045 3.077 -0.990 - 3TET C52 97 0.973 3.096 -1.106 - 3TET C53 98 0.879 3.199 -1.121 - 3TET O6 99 0.804 3.235 -1.230 - 3TET C54 100 0.866 3.196 -1.351 - 3TET C55 101 0.856 3.278 -1.010 - 3TET C56 102 0.921 3.259 -0.892 - 3TET C57 103 1.142 2.968 -0.990 - 3TET C58 104 1.100 2.836 -1.003 - 3TET C59 105 1.196 2.733 -1.002 - 3TET C60 106 1.333 2.760 -0.992 - 3TET C61 107 1.376 2.888 -0.966 - 3TET C62 108 1.284 2.993 -0.966 - 3TET C63 109 1.526 2.914 -0.941 - 3TET N3 110 1.548 3.028 -0.850 - 3TET C64 111 1.587 2.953 -1.070 - 3TET C65 112 1.126 3.263 -0.677 - 3TET C66 113 1.194 3.251 -0.552 - 3TET H39 114 1.204 2.911 -0.523 - 3TET H40 115 1.100 2.926 -0.733 - 3TET H41 116 0.998 3.032 -1.190 - 3TET H42 117 0.974 3.216 -1.354 - 3TET H43 118 0.825 3.261 -1.429 - 3TET H44 119 0.848 3.091 -1.378 - 3TET H45 120 0.785 3.361 -1.015 - 3TET H46 121 0.904 3.333 -0.815 - 3TET H47 122 0.994 2.818 -1.015 - 3TET H48 123 1.176 2.628 -1.024 - 3TET H49 124 1.410 2.683 -0.991 - 3TET H50 125 1.316 3.097 -0.965 - 3TET H51 126 1.565 2.823 -0.895 - 3TET H52 127 1.580 3.115 -0.893 - 3TET H53 128 1.693 2.939 -1.046 - 3TET H54 129 1.562 3.053 -1.104 - 3TET H55 130 1.565 2.876 -1.144 - 3TET H56 131 1.103 3.362 -0.712 - 3TET H57 132 1.227 3.341 -0.502 - 4TET C67 133 1.543 3.025 -0.709 - 4TET O7 134 1.519 2.922 -0.649 - 4TET C68 135 1.571 3.140 -0.626 - 4TET C69 136 1.649 3.133 -0.509 - 4TET C70 137 1.683 3.243 -0.430 - 4TET C71 138 1.622 3.369 -0.462 - 4TET C72 139 1.644 3.475 -0.356 - 4TET C73 140 1.681 3.606 -0.383 - 4TET C74 141 1.690 3.691 -0.274 - 4TET C75 142 1.653 3.656 -0.147 - 4TET O8 143 1.669 3.752 -0.053 - 4TET C76 144 1.556 3.768 0.030 - 4TET C77 145 1.614 3.530 -0.122 - 4TET C78 146 1.610 3.439 -0.226 - 4TET C79 147 1.705 3.646 -0.522 - 4TET C80 148 1.647 3.764 -0.559 - 4TET C81 149 1.654 3.814 -0.695 - 4TET C82 150 1.725 3.736 -0.792 - 4TET C83 151 1.785 3.615 -0.751 - 4TET C84 152 1.776 3.572 -0.614 - 4TET C85 153 1.857 3.534 -0.852 - 4TET N4 154 1.791 3.408 -0.858 - 4TET C86 155 2.005 3.529 -0.818 - 4TET C87 156 1.536 3.380 -0.574 - 4TET C88 157 1.517 3.265 -0.660 - 4TET H58 158 1.673 3.031 -0.484 - 4TET H59 159 1.746 3.231 -0.342 - 4TET H60 160 1.724 3.795 -0.278 - 4TET H61 161 1.480 3.815 -0.033 - 4TET H62 162 1.584 3.840 0.107 - 4TET H63 163 1.519 3.675 0.077 - 4TET H64 164 1.592 3.510 -0.018 - 4TET H65 165 1.561 3.345 -0.201 - 4TET H66 166 1.586 3.824 -0.494 - 4TET H67 167 1.600 3.906 -0.719 - 4TET H68 168 1.725 3.770 -0.895 - 4TET H69 169 1.819 3.476 -0.587 - 4TET H70 170 1.853 3.592 -0.944 - 4TET H71 171 1.743 3.373 -0.775 - 4TET H72 172 2.025 3.490 -0.717 - 4TET H73 173 2.053 3.625 -0.833 - 4TET H74 174 2.052 3.463 -0.891 - 4TET H75 175 1.489 3.470 -0.611 - 4TET H76 176 1.448 3.274 -0.743 - 5CAP C89 177 2.317 2.661 0.731 - 5CAP O9 178 2.193 2.628 0.801 - 5CAP H77 179 2.377 2.703 0.813 - 5CAP H78 180 2.301 2.730 0.648 - 5CAP H79 181 2.369 2.576 0.687 - 6CAP C90 182 1.874 3.177 -1.211 - 6CAP C91 183 1.809 3.321 -1.221 - 6CAP C92 184 1.674 3.331 -1.289 - 6CAP C93 185 1.903 3.404 -1.309 - 6CAP O10 186 1.817 3.397 -1.094 - 6CAP C94 187 1.766 3.347 -0.977 - 6CAP O11 188 1.702 3.245 -0.959 - 6CAP H80 189 1.817 3.113 -1.143 - 6CAP H81 190 1.978 3.179 -1.179 - 6CAP H82 191 1.878 3.130 -1.310 - 6CAP H83 192 1.629 3.432 -1.291 - 6CAP H84 193 1.611 3.259 -1.238 - 6CAP H85 194 1.678 3.294 -1.392 - 6CAP H86 195 2.006 3.387 -1.277 - 6CAP H87 196 1.893 3.384 -1.416 - 6CAP H88 197 1.890 3.513 -1.302 - 4.36215 4.36215 4.36215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102000.0 - 197 - 1TET C1 1 1.615 2.289 0.891 - 1TET O1 2 1.721 2.320 0.940 - 1TET C2 3 1.539 2.402 0.831 - 1TET C3 4 1.400 2.395 0.838 - 1TET C4 5 1.323 2.488 0.764 - 1TET C5 6 1.376 2.598 0.698 - 1TET C6 7 1.287 2.702 0.645 - 1TET C7 8 1.170 2.681 0.565 - 1TET C8 9 1.087 2.786 0.525 - 1TET C9 10 1.125 2.920 0.547 - 1TET O2 11 1.037 3.021 0.499 - 1TET C10 12 1.044 3.146 0.563 - 1TET C11 13 1.236 2.944 0.624 - 1TET C12 14 1.318 2.837 0.675 - 1TET C13 15 1.128 2.550 0.531 - 1TET C14 16 0.996 2.504 0.558 - 1TET C15 17 0.963 2.375 0.528 - 1TET C16 18 1.055 2.285 0.467 - 1TET C17 19 1.179 2.331 0.429 - 1TET C18 20 1.216 2.465 0.462 - 1TET C19 21 1.282 2.237 0.370 - 1TET N1 22 1.423 2.267 0.379 - 1TET C20 23 1.250 2.212 0.225 - 1TET C21 24 1.511 2.609 0.704 - 1TET C22 25 1.599 2.512 0.765 - 1TET H1 26 1.350 2.320 0.898 - 1TET H2 27 1.216 2.487 0.753 - 1TET H3 28 0.994 2.767 0.472 - 1TET H4 29 1.054 3.143 0.671 - 1TET H5 30 0.947 3.196 0.554 - 1TET H6 31 1.127 3.202 0.519 - 1TET H7 32 1.268 3.047 0.648 - 1TET H8 33 1.400 2.858 0.743 - 1TET H9 34 0.924 2.574 0.598 - 1TET H10 35 0.862 2.333 0.533 - 1TET H11 36 1.030 2.184 0.436 - 1TET H12 37 1.315 2.503 0.437 - 1TET H13 38 1.268 2.142 0.422 - 1TET H14 39 1.475 2.302 0.299 - 1TET H15 40 1.331 2.153 0.181 - 1TET H16 41 1.247 2.307 0.171 - 1TET H17 42 1.149 2.171 0.214 - 1TET H18 43 1.548 2.703 0.664 - 1TET H19 44 1.707 2.513 0.748 - 2TET C23 45 1.499 2.243 0.488 - 2TET O3 46 1.452 2.174 0.585 - 2TET C24 47 1.638 2.298 0.494 - 2TET C25 48 1.738 2.251 0.571 - 2TET C26 49 1.862 2.312 0.579 - 2TET C27 50 1.890 2.427 0.504 - 2TET C28 51 2.013 2.496 0.524 - 2TET C29 52 2.093 2.555 0.420 - 2TET C30 53 2.208 2.630 0.451 - 2TET C31 54 2.253 2.649 0.581 - 2TET O4 55 2.374 2.709 0.611 - 2TET C32 56 2.461 2.648 0.709 - 2TET C33 57 2.174 2.594 0.684 - 2TET C34 58 2.059 2.523 0.656 - 2TET C35 59 2.058 2.543 0.284 - 2TET C36 60 2.035 2.412 0.229 - 2TET C37 61 1.986 2.406 0.101 - 2TET C38 62 1.979 2.514 0.008 - 2TET C39 63 2.010 2.641 0.064 - 2TET C40 64 2.046 2.653 0.203 - 2TET C41 65 2.012 2.760 -0.024 - 2TET N2 66 1.871 2.780 -0.065 - 2TET C42 67 2.107 2.742 -0.140 - 2TET C43 68 1.789 2.478 0.423 - 2TET C44 69 1.662 2.411 0.415 - 2TET H20 70 1.719 2.161 0.629 - 2TET H21 71 1.937 2.280 0.650 - 2TET H22 72 2.261 2.666 0.364 - 2TET H23 73 2.564 2.682 0.693 - 2TET H24 74 2.470 2.540 0.695 - 2TET H25 75 2.434 2.678 0.810 - 2TET H26 76 2.193 2.622 0.788 - 2TET H27 77 2.003 2.484 0.741 - 2TET H28 78 2.034 2.319 0.286 - 2TET H29 79 1.945 2.311 0.073 - 2TET H30 80 1.942 2.498 -0.093 - 2TET H31 81 2.060 2.752 0.241 - 2TET H32 82 2.042 2.853 0.026 - 2TET H33 83 1.811 2.700 -0.080 - 2TET H34 84 2.207 2.721 -0.099 - 2TET H35 85 2.118 2.836 -0.195 - 2TET H36 86 2.077 2.658 -0.204 - 2TET H37 87 1.796 2.569 0.364 - 2TET H38 88 1.591 2.458 0.348 - 3TET C45 89 1.804 2.904 -0.072 - 3TET O5 90 1.867 3.005 -0.047 - 3TET C46 91 1.667 2.912 -0.117 - 3TET C47 92 1.593 3.031 -0.084 - 3TET C48 93 1.456 3.038 -0.112 - 3TET C49 94 1.395 2.933 -0.176 - 3TET C50 95 1.250 2.949 -0.218 - 3TET C51 96 1.192 3.061 -0.281 - 3TET C52 97 1.054 3.076 -0.289 - 3TET C53 98 0.969 2.975 -0.248 - 3TET O6 99 0.836 2.995 -0.264 - 3TET C54 100 0.769 2.893 -0.346 - 3TET C55 101 1.022 2.855 -0.197 - 3TET C56 102 1.162 2.848 -0.177 - 3TET C57 103 1.269 3.170 -0.344 - 3TET C58 104 1.385 3.143 -0.415 - 3TET C59 105 1.461 3.253 -0.466 - 3TET C60 106 1.424 3.382 -0.446 - 3TET C61 107 1.301 3.413 -0.373 - 3TET C62 108 1.229 3.301 -0.325 - 3TET C63 109 1.263 3.555 -0.346 - 3TET N3 110 1.253 3.623 -0.480 - 3TET C64 111 1.368 3.613 -0.262 - 3TET C65 112 1.463 2.815 -0.201 - 3TET C66 113 1.600 2.803 -0.169 - 3TET H39 114 1.645 3.108 -0.029 - 3TET H40 115 1.396 3.124 -0.081 - 3TET H41 116 1.008 3.162 -0.337 - 3TET H42 117 0.818 2.891 -0.443 - 3TET H43 118 0.671 2.937 -0.360 - 3TET H44 119 0.743 2.800 -0.295 - 3TET H45 120 0.956 2.771 -0.176 - 3TET H46 121 1.207 2.757 -0.137 - 3TET H47 122 1.413 3.042 -0.439 - 3TET H48 123 1.549 3.238 -0.527 - 3TET H49 124 1.481 3.462 -0.491 - 3TET H50 125 1.144 3.310 -0.260 - 3TET H51 126 1.170 3.560 -0.289 - 3TET H52 127 1.328 3.616 -0.550 - 3TET H53 128 1.464 3.622 -0.312 - 3TET H54 129 1.379 3.557 -0.168 - 3TET H55 130 1.330 3.713 -0.239 - 3TET H56 131 1.404 2.736 -0.248 - 3TET H57 132 1.644 2.707 -0.196 - 4TET C67 133 1.134 3.676 -0.529 - 4TET O7 134 1.039 3.709 -0.454 - 4TET C68 135 1.123 3.690 -0.678 - 4TET C69 136 1.046 3.794 -0.725 - 4TET C70 137 1.008 3.798 -0.862 - 4TET C71 138 1.070 3.714 -0.958 - 4TET C72 139 1.040 3.726 -1.102 - 4TET C73 140 1.143 3.723 -1.204 - 4TET C74 141 1.107 3.734 -1.336 - 4TET C75 142 0.979 3.753 -1.381 - 4TET O8 143 0.955 3.778 -1.514 - 4TET C76 144 0.831 3.739 -1.572 - 4TET C77 145 0.878 3.754 -1.278 - 4TET C78 146 0.908 3.735 -1.145 - 4TET C79 147 1.287 3.707 -1.180 - 4TET C80 148 1.371 3.607 -1.239 - 4TET C81 149 1.512 3.584 -1.212 - 4TET C82 150 1.568 3.665 -1.116 - 4TET C83 151 1.491 3.765 -1.045 - 4TET C84 152 1.351 3.785 -1.080 - 4TET C85 153 1.556 3.847 -0.934 - 4TET N4 154 1.504 3.777 -0.810 - 4TET C86 155 1.526 3.997 -0.940 - 4TET C87 156 1.153 3.616 -0.909 - 4TET C88 157 1.174 3.591 -0.772 - 4TET H58 158 1.008 3.866 -0.653 - 4TET H59 159 0.939 3.875 -0.897 - 4TET H60 160 1.181 3.742 -1.416 - 4TET H61 161 0.756 3.765 -1.497 - 4TET H62 162 0.836 3.634 -1.603 - 4TET H63 163 0.807 3.805 -1.655 - 4TET H64 164 0.771 3.772 -1.291 - 4TET H65 165 0.825 3.744 -1.076 - 4TET H66 166 1.322 3.545 -1.314 - 4TET H67 167 1.573 3.510 -1.263 - 4TET H68 168 1.668 3.655 -1.079 - 4TET H69 169 1.293 3.866 -1.037 - 4TET H70 170 1.662 3.823 -0.945 - 4TET H71 171 1.404 3.779 -0.794 - 4TET H72 172 1.596 4.052 -0.876 - 4TET H73 173 1.420 4.017 -0.920 - 4TET H74 174 1.550 4.034 -1.040 - 4TET H75 175 1.194 3.537 -0.973 - 4TET H76 176 1.215 3.500 -0.732 - 5CAP C89 177 1.626 2.061 0.920 - 5CAP O9 178 1.541 2.180 0.923 - 5CAP H77 179 1.567 1.971 0.941 - 5CAP H78 180 1.704 2.065 0.997 - 5CAP H79 181 1.679 2.055 0.823 - 6CAP C90 182 1.786 3.731 -0.488 - 6CAP C91 183 1.804 3.666 -0.623 - 6CAP C92 184 1.799 3.510 -0.617 - 6CAP C93 185 1.943 3.707 -0.663 - 6CAP O10 186 1.716 3.707 -0.733 - 6CAP C94 187 1.581 3.711 -0.717 - 6CAP O11 188 1.515 3.655 -0.632 - 6CAP H80 189 1.783 3.839 -0.501 - 6CAP H81 190 1.865 3.697 -0.421 - 6CAP H82 191 1.694 3.689 -0.445 - 6CAP H83 192 1.703 3.482 -0.574 - 6CAP H84 193 1.881 3.474 -0.554 - 6CAP H85 194 1.805 3.468 -0.718 - 6CAP H86 195 2.018 3.680 -0.587 - 6CAP H87 196 1.977 3.677 -0.762 - 6CAP H88 197 1.947 3.817 -0.665 - 4.35500 4.35500 4.35500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104000.0 - 197 - 1TET C1 1 1.564 2.253 0.665 - 1TET O1 2 1.612 2.160 0.731 - 1TET C2 3 1.448 2.329 0.721 - 1TET C3 4 1.372 2.422 0.643 - 1TET C4 5 1.252 2.474 0.696 - 1TET C5 6 1.203 2.440 0.823 - 1TET C6 7 1.069 2.481 0.871 - 1TET C7 8 1.021 2.611 0.868 - 1TET C8 9 0.885 2.627 0.907 - 1TET C9 10 0.796 2.520 0.943 - 1TET O2 11 0.663 2.550 0.954 - 1TET C10 12 0.582 2.433 0.959 - 1TET C11 13 0.855 2.390 0.959 - 1TET C12 14 0.991 2.380 0.931 - 1TET C13 15 1.093 2.727 0.818 - 1TET C14 16 1.041 2.804 0.719 - 1TET C15 17 1.104 2.918 0.668 - 1TET C16 18 1.219 2.958 0.737 - 1TET C17 19 1.274 2.889 0.844 - 1TET C18 20 1.214 2.767 0.879 - 1TET C19 21 1.405 2.938 0.904 - 1TET N1 22 1.503 2.845 0.853 - 1TET C20 23 1.396 2.934 1.054 - 1TET C21 24 1.287 2.369 0.907 - 1TET C22 25 1.400 2.307 0.852 - 1TET H1 26 1.412 2.448 0.545 - 1TET H2 27 1.192 2.539 0.634 - 1TET H3 28 0.838 2.724 0.908 - 1TET H4 29 0.590 2.384 0.862 - 1TET H5 30 0.475 2.460 0.966 - 1TET H6 31 0.600 2.371 1.047 - 1TET H7 32 0.797 2.303 0.987 - 1TET H8 33 1.032 2.280 0.933 - 1TET H9 34 0.944 2.778 0.682 - 1TET H10 35 1.076 2.972 0.578 - 1TET H11 36 1.276 3.045 0.707 - 1TET H12 37 1.269 2.706 0.949 - 1TET H13 38 1.425 3.041 0.873 - 1TET H14 39 1.526 2.771 0.920 - 1TET H15 40 1.497 2.949 1.094 - 1TET H16 41 1.351 2.844 1.096 - 1TET H17 42 1.335 3.018 1.089 - 1TET H18 43 1.252 2.350 1.009 - 1TET H19 44 1.462 2.249 0.918 - 2TET C23 45 1.581 2.868 0.736 - 2TET O3 46 1.547 2.975 0.678 - 2TET C24 47 1.681 2.774 0.676 - 2TET C25 48 1.711 2.650 0.731 - 2TET C26 49 1.806 2.569 0.670 - 2TET C27 50 1.868 2.598 0.549 - 2TET C28 51 1.954 2.500 0.490 - 2TET C29 52 1.953 2.464 0.351 - 2TET C30 53 2.049 2.376 0.301 - 2TET C31 54 2.147 2.314 0.386 - 2TET O4 55 2.220 2.207 0.335 - 2TET C32 56 2.269 2.109 0.422 - 2TET C33 57 2.149 2.354 0.519 - 2TET C34 58 2.052 2.438 0.569 - 2TET C35 59 1.861 2.516 0.252 - 2TET C36 60 1.718 2.528 0.275 - 2TET C37 61 1.629 2.582 0.181 - 2TET C38 62 1.684 2.623 0.053 - 2TET C39 63 1.821 2.618 0.030 - 2TET C40 64 1.909 2.563 0.128 - 2TET C41 65 1.872 2.654 -0.106 - 2TET N2 66 1.846 2.803 -0.113 - 2TET C42 67 1.809 2.580 -0.223 - 2TET C43 68 1.845 2.724 0.494 - 2TET C44 69 1.748 2.810 0.553 - 2TET H20 70 1.665 2.609 0.821 - 2TET H21 71 1.812 2.473 0.721 - 2TET H22 72 2.048 2.343 0.198 - 2TET H23 73 2.189 2.064 0.480 - 2TET H24 74 2.350 2.150 0.485 - 2TET H25 75 2.321 2.036 0.357 - 2TET H26 76 2.226 2.311 0.582 - 2TET H27 77 2.049 2.449 0.677 - 2TET H28 78 1.677 2.503 0.373 - 2TET H29 79 1.523 2.582 0.200 - 2TET H30 80 1.607 2.647 -0.020 - 2TET H31 81 2.013 2.559 0.098 - 2TET H32 82 1.979 2.631 -0.107 - 2TET H33 83 1.787 2.840 -0.039 - 2TET H34 84 1.859 2.602 -0.317 - 2TET H35 85 1.704 2.611 -0.229 - 2TET H36 86 1.809 2.472 -0.204 - 2TET H37 87 1.903 2.761 0.410 - 2TET H38 88 1.738 2.913 0.521 - 3TET C45 89 1.908 2.888 -0.206 - 3TET O5 90 1.984 2.842 -0.287 - 3TET C46 91 1.875 3.034 -0.195 - 3TET C47 92 1.966 3.129 -0.243 - 3TET C48 93 1.939 3.269 -0.233 - 3TET C49 94 1.824 3.319 -0.185 - 3TET C50 95 1.801 3.463 -0.179 - 3TET C51 96 1.698 3.538 -0.246 - 3TET C52 97 1.690 3.676 -0.223 - 3TET C53 98 1.770 3.740 -0.132 - 3TET O6 99 1.741 3.872 -0.107 - 3TET C54 100 1.797 3.939 0.009 - 3TET C55 101 1.875 3.671 -0.077 - 3TET C56 102 1.892 3.537 -0.097 - 3TET C57 103 1.603 3.474 -0.338 - 3TET C58 104 1.470 3.512 -0.348 - 3TET C59 105 1.385 3.453 -0.446 - 3TET C60 106 1.441 3.382 -0.552 - 3TET C61 107 1.576 3.346 -0.548 - 3TET C62 108 1.654 3.389 -0.441 - 3TET C63 109 1.647 3.284 -0.666 - 3TET N3 110 1.577 3.323 -0.788 - 3TET C64 111 1.660 3.133 -0.656 - 3TET C65 112 1.735 3.229 -0.133 - 3TET C66 113 1.758 3.090 -0.141 - 3TET H39 114 2.059 3.096 -0.288 - 3TET H40 115 2.014 3.337 -0.274 - 3TET H41 116 1.627 3.745 -0.279 - 3TET H42 117 1.747 4.036 0.023 - 3TET H43 118 1.904 3.960 -0.005 - 3TET H44 119 1.794 3.876 0.099 - 3TET H45 120 1.933 3.719 0.002 - 3TET H46 121 1.977 3.485 -0.054 - 3TET H47 122 1.425 3.584 -0.280 - 3TET H48 123 1.278 3.452 -0.432 - 3TET H49 124 1.376 3.357 -0.634 - 3TET H50 125 1.760 3.367 -0.440 - 3TET H51 126 1.749 3.323 -0.661 - 3TET H52 127 1.481 3.291 -0.797 - 3TET H53 128 1.560 3.090 -0.655 - 3TET H54 129 1.715 3.110 -0.565 - 3TET H55 130 1.716 3.098 -0.743 - 3TET H56 131 1.641 3.264 -0.089 - 3TET H57 132 1.674 3.026 -0.118 - 4TET C67 133 1.624 3.419 -0.876 - 4TET O7 134 1.744 3.435 -0.877 - 4TET C68 135 1.536 3.505 -0.960 - 4TET C69 136 1.582 3.574 -1.071 - 4TET C70 137 1.504 3.671 -1.134 - 4TET C71 138 1.373 3.695 -1.097 - 4TET C72 139 1.286 3.794 -1.166 - 4TET C73 140 1.152 3.761 -1.197 - 4TET C74 141 1.080 3.864 -1.249 - 4TET C75 142 1.129 3.991 -1.279 - 4TET O8 143 1.032 4.084 -1.312 - 4TET C76 144 1.060 4.224 -1.309 - 4TET C77 145 1.267 4.016 -1.258 - 4TET C78 146 1.343 3.917 -1.203 - 4TET C79 147 1.089 3.627 -1.178 - 4TET C80 148 0.961 3.615 -1.124 - 4TET C81 149 0.899 3.493 -1.108 - 4TET C82 150 0.963 3.377 -1.132 - 4TET C83 151 1.095 3.376 -1.181 - 4TET C84 152 1.154 3.509 -1.214 - 4TET C85 153 1.176 3.250 -1.202 - 4TET N4 154 1.272 3.244 -1.093 - 4TET C86 155 1.240 3.240 -1.342 - 4TET C87 156 1.331 3.617 -0.986 - 4TET C88 157 1.406 3.523 -0.920 - 4TET H58 158 1.684 3.559 -1.107 - 4TET H59 159 1.541 3.730 -1.216 - 4TET H60 160 0.974 3.849 -1.270 - 4TET H61 161 1.130 4.245 -1.391 - 4TET H62 162 1.100 4.263 -1.216 - 4TET H63 163 0.965 4.277 -1.322 - 4TET H64 164 1.315 4.112 -1.279 - 4TET H65 165 1.447 3.942 -1.184 - 4TET H66 166 0.897 3.702 -1.111 - 4TET H67 167 0.796 3.484 -1.076 - 4TET H68 168 0.910 3.287 -1.102 - 4TET H69 169 1.256 3.513 -1.252 - 4TET H70 170 1.111 3.161 -1.200 - 4TET H71 171 1.317 3.334 -1.077 - 4TET H72 172 1.158 3.271 -1.408 - 4TET H73 173 1.261 3.134 -1.361 - 4TET H74 174 1.332 3.298 -1.354 - 4TET H75 175 1.227 3.620 -0.956 - 4TET H76 176 1.363 3.470 -0.836 - 5CAP C89 177 1.714 2.211 0.487 - 5CAP O9 178 1.608 2.286 0.538 - 5CAP H77 179 1.702 2.107 0.520 - 5CAP H78 180 1.808 2.252 0.524 - 5CAP H79 181 1.713 2.219 0.377 - 6CAP C90 182 1.245 2.938 -0.787 - 6CAP C91 183 1.125 3.011 -0.834 - 6CAP C92 184 1.082 3.115 -0.730 - 6CAP C93 185 1.006 2.919 -0.854 - 6CAP O10 186 1.143 3.078 -0.965 - 6CAP C94 187 1.241 3.175 -0.978 - 6CAP O11 188 1.330 3.204 -0.897 - 6CAP H80 189 1.226 2.874 -0.701 - 6CAP H81 190 1.327 3.005 -0.759 - 6CAP H82 191 1.282 2.871 -0.866 - 6CAP H83 192 1.043 3.060 -0.645 - 6CAP H84 193 1.014 3.192 -0.767 - 6CAP H85 194 1.165 3.172 -0.691 - 6CAP H86 195 0.965 2.893 -0.756 - 6CAP H87 196 0.935 2.971 -0.921 - 6CAP H88 197 1.039 2.825 -0.897 - 4.38226 4.38226 4.38226 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110000.0 - 197 - 1TET C1 1 1.752 3.747 0.657 - 1TET O1 2 1.702 3.833 0.582 - 1TET C2 3 1.661 3.638 0.703 - 1TET C3 4 1.531 3.627 0.656 - 1TET C4 5 1.443 3.529 0.706 - 1TET C5 6 1.490 3.436 0.801 - 1TET C6 7 1.408 3.334 0.856 - 1TET C7 8 1.438 3.195 0.842 - 1TET C8 9 1.344 3.106 0.897 - 1TET C9 10 1.234 3.143 0.966 - 1TET O2 11 1.147 3.043 1.005 - 1TET C10 12 1.020 3.076 1.050 - 1TET C11 13 1.212 3.279 0.989 - 1TET C12 14 1.295 3.377 0.931 - 1TET C13 15 1.557 3.139 0.764 - 1TET C14 16 1.592 3.197 0.638 - 1TET C15 17 1.691 3.139 0.563 - 1TET C16 18 1.757 3.024 0.602 - 1TET C17 19 1.733 2.970 0.729 - 1TET C18 20 1.633 3.031 0.812 - 1TET C19 21 1.804 2.840 0.770 - 1TET N1 22 1.841 2.769 0.648 - 1TET C20 23 1.712 2.744 0.842 - 1TET C21 24 1.618 3.441 0.845 - 1TET C22 25 1.705 3.541 0.798 - 1TET H1 26 1.487 3.702 0.591 - 1TET H2 27 1.337 3.522 0.684 - 1TET H3 28 1.357 2.998 0.889 - 1TET H4 29 0.966 3.133 0.974 - 1TET H5 30 1.023 3.146 1.134 - 1TET H6 31 0.965 2.986 1.078 - 1TET H7 32 1.128 3.310 1.051 - 1TET H8 33 1.275 3.481 0.954 - 1TET H9 34 1.530 3.279 0.601 - 1TET H10 35 1.722 3.182 0.468 - 1TET H11 36 1.841 2.986 0.544 - 1TET H12 37 1.601 2.993 0.908 - 1TET H13 38 1.894 2.866 0.829 - 1TET H14 39 1.769 2.779 0.576 - 1TET H15 40 1.615 2.735 0.792 - 1TET H16 41 1.692 2.775 0.945 - 1TET H17 42 1.754 2.642 0.852 - 1TET H18 43 1.653 3.365 0.914 - 1TET H19 44 1.806 3.532 0.838 - 2TET C23 45 1.952 2.689 0.634 - 2TET O3 46 2.026 2.667 0.731 - 2TET C24 47 1.976 2.625 0.506 - 2TET C25 48 2.105 2.572 0.469 - 2TET C26 49 2.120 2.520 0.345 - 2TET C27 50 2.008 2.500 0.252 - 2TET C28 51 2.026 2.418 0.123 - 2TET C29 52 1.970 2.462 -0.006 - 2TET C30 53 1.985 2.385 -0.121 - 2TET C31 54 2.068 2.271 -0.120 - 2TET O4 55 2.087 2.212 -0.241 - 2TET C32 56 2.131 2.075 -0.248 - 2TET C33 57 2.123 2.232 0.005 - 2TET C34 58 2.114 2.312 0.121 - 2TET C35 59 1.891 2.586 -0.028 - 2TET C36 60 1.936 2.710 0.005 - 2TET C37 61 1.859 2.824 -0.008 - 2TET C38 62 1.733 2.813 -0.061 - 2TET C39 63 1.677 2.691 -0.096 - 2TET C40 64 1.761 2.577 -0.084 - 2TET C41 65 1.530 2.682 -0.154 - 2TET N2 66 1.545 2.728 -0.292 - 2TET C42 67 1.428 2.751 -0.066 - 2TET C43 68 1.885 2.560 0.285 - 2TET C44 69 1.869 2.611 0.410 - 2TET H20 70 2.190 2.578 0.537 - 2TET H21 71 2.217 2.481 0.314 - 2TET H22 72 1.947 2.414 -0.218 - 2TET H23 73 2.063 2.011 -0.190 - 2TET H24 74 2.232 2.066 -0.207 - 2TET H25 75 2.134 2.041 -0.351 - 2TET H26 76 2.184 2.143 0.017 - 2TET H27 77 2.176 2.282 0.205 - 2TET H28 78 2.034 2.731 0.048 - 2TET H29 79 1.900 2.919 0.028 - 2TET H30 80 1.679 2.908 -0.069 - 2TET H31 81 1.727 2.476 -0.109 - 2TET H32 82 1.502 2.576 -0.154 - 2TET H33 83 1.605 2.809 -0.312 - 2TET H34 84 1.437 2.859 -0.064 - 2TET H35 85 1.429 2.712 0.036 - 2TET H36 86 1.327 2.726 -0.101 - 2TET H37 87 1.805 2.541 0.215 - 2TET H38 88 1.768 2.639 0.440 - 3TET C45 89 1.471 2.684 -0.397 - 3TET O5 90 1.384 2.602 -0.377 - 3TET C46 91 1.483 2.740 -0.534 - 3TET C47 92 1.612 2.770 -0.596 - 3TET C48 93 1.618 2.822 -0.720 - 3TET C49 94 1.506 2.832 -0.804 - 3TET C50 95 1.508 2.887 -0.944 - 3TET C51 96 1.603 2.978 -0.984 - 3TET C52 97 1.616 3.003 -1.127 - 3TET C53 98 1.536 2.952 -1.225 - 3TET O6 99 1.557 2.989 -1.356 - 3TET C54 100 1.495 2.912 -1.465 - 3TET C55 101 1.442 2.857 -1.181 - 3TET C56 102 1.427 2.828 -1.042 - 3TET C57 103 1.683 3.064 -0.899 - 3TET C58 104 1.821 3.079 -0.913 - 3TET C59 105 1.904 3.149 -0.824 - 3TET C60 106 1.845 3.209 -0.711 - 3TET C61 107 1.705 3.200 -0.691 - 3TET C62 108 1.623 3.132 -0.786 - 3TET C63 109 1.650 3.261 -0.566 - 3TET N3 110 1.516 3.217 -0.528 - 3TET C64 111 1.649 3.418 -0.580 - 3TET C65 112 1.385 2.796 -0.750 - 3TET C66 113 1.371 2.747 -0.623 - 3TET H39 114 1.697 2.740 -0.534 - 3TET H40 115 1.715 2.847 -0.759 - 3TET H41 116 1.691 3.077 -1.153 - 3TET H42 117 1.385 2.918 -1.458 - 3TET H43 118 1.530 2.808 -1.469 - 3TET H44 119 1.510 2.958 -1.564 - 3TET H45 120 1.388 2.808 -1.261 - 3TET H46 121 1.363 2.746 -1.017 - 3TET H47 122 1.868 3.027 -0.995 - 3TET H48 123 2.012 3.141 -0.835 - 3TET H49 124 1.905 3.263 -0.638 - 3TET H50 125 1.517 3.124 -0.765 - 3TET H51 126 1.712 3.240 -0.477 - 3TET H52 127 1.441 3.283 -0.551 - 3TET H53 128 1.581 3.456 -0.656 - 3TET H54 129 1.747 3.456 -0.611 - 3TET H55 130 1.619 3.469 -0.488 - 3TET H56 131 1.294 2.794 -0.809 - 3TET H57 132 1.277 2.713 -0.580 - 4TET C67 133 1.481 3.104 -0.454 - 4TET O7 134 1.569 3.037 -0.404 - 4TET C68 135 1.341 3.050 -0.440 - 4TET C69 136 1.304 2.963 -0.339 - 4TET C70 137 1.170 2.916 -0.331 - 4TET C71 138 1.071 2.958 -0.428 - 4TET C72 139 0.931 2.909 -0.425 - 4TET C73 140 0.817 2.994 -0.439 - 4TET C74 141 0.689 2.934 -0.452 - 4TET C75 142 0.663 2.798 -0.427 - 4TET O8 143 0.533 2.760 -0.439 - 4TET C76 144 0.503 2.632 -0.373 - 4TET C77 145 0.770 2.715 -0.401 - 4TET C78 146 0.900 2.770 -0.413 - 4TET C79 147 0.826 3.138 -0.453 - 4TET C80 148 0.785 3.196 -0.576 - 4TET C81 149 0.804 3.330 -0.595 - 4TET C82 150 0.874 3.408 -0.500 - 4TET C83 151 0.922 3.353 -0.382 - 4TET C84 152 0.889 3.218 -0.361 - 4TET C85 153 0.995 3.441 -0.283 - 4TET N4 154 1.134 3.413 -0.306 - 4TET C86 155 0.942 3.411 -0.145 - 4TET C87 156 1.110 3.051 -0.529 - 4TET C88 157 1.244 3.090 -0.529 - 4TET H58 158 1.377 2.944 -0.262 - 4TET H59 159 1.143 2.863 -0.241 - 4TET H60 160 0.605 3.001 -0.471 - 4TET H61 161 0.542 2.629 -0.271 - 4TET H62 162 0.548 2.547 -0.427 - 4TET H63 163 0.396 2.608 -0.370 - 4TET H64 164 0.766 2.608 -0.383 - 4TET H65 165 0.977 2.694 -0.401 - 4TET H66 166 0.717 3.137 -0.637 - 4TET H67 167 0.755 3.387 -0.675 - 4TET H68 168 0.887 3.514 -0.518 - 4TET H69 169 0.915 3.172 -0.265 - 4TET H70 170 0.976 3.548 -0.291 - 4TET H71 171 1.166 3.325 -0.267 - 4TET H72 172 0.833 3.404 -0.142 - 4TET H73 173 0.967 3.491 -0.075 - 4TET H74 174 0.979 3.318 -0.101 - 4TET H75 175 1.046 3.084 -0.611 - 4TET H76 176 1.277 3.162 -0.605 - 5CAP C89 177 1.975 3.838 0.653 - 5CAP O9 178 1.878 3.748 0.706 - 5CAP H77 179 2.069 3.823 0.708 - 5CAP H78 180 1.944 3.940 0.671 - 5CAP H79 181 1.977 3.818 0.545 - 6CAP C90 182 1.323 3.700 -0.606 - 6CAP C91 183 1.208 3.604 -0.617 - 6CAP C92 184 1.244 3.489 -0.712 - 6CAP C93 185 1.088 3.672 -0.691 - 6CAP O10 186 1.153 3.571 -0.479 - 6CAP C94 187 1.203 3.468 -0.411 - 6CAP O11 188 1.306 3.412 -0.432 - 6CAP H80 189 1.311 3.774 -0.526 - 6CAP H81 190 1.351 3.744 -0.701 - 6CAP H82 191 1.417 3.648 -0.583 - 6CAP H83 192 1.341 3.449 -0.680 - 6CAP H84 193 1.255 3.533 -0.811 - 6CAP H85 194 1.175 3.405 -0.724 - 6CAP H86 195 1.004 3.602 -0.678 - 6CAP H87 196 1.055 3.761 -0.638 - 6CAP H88 197 1.103 3.687 -0.798 - 4.37393 4.37393 4.37393 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114000.0 - 197 - 1TET C1 1 1.234 2.160 -0.203 - 1TET O1 2 1.213 2.171 -0.324 - 1TET C2 3 1.185 2.265 -0.115 - 1TET C3 4 1.205 2.255 0.024 - 1TET C4 5 1.159 2.360 0.108 - 1TET C5 6 1.107 2.481 0.055 - 1TET C6 7 1.056 2.588 0.135 - 1TET C7 8 1.108 2.629 0.261 - 1TET C8 9 1.043 2.727 0.337 - 1TET C9 10 0.935 2.794 0.297 - 1TET O2 11 0.860 2.878 0.374 - 1TET C10 12 0.905 2.914 0.501 - 1TET C11 13 0.885 2.757 0.169 - 1TET C12 14 0.938 2.651 0.094 - 1TET C13 15 1.224 2.573 0.324 - 1TET C14 16 1.217 2.518 0.453 - 1TET C15 17 1.328 2.454 0.510 - 1TET C16 18 1.448 2.450 0.443 - 1TET C17 19 1.458 2.496 0.308 - 1TET C18 20 1.343 2.560 0.246 - 1TET C19 21 1.594 2.490 0.235 - 1TET N1 22 1.661 2.618 0.238 - 1TET C20 23 1.574 2.446 0.088 - 1TET C21 24 1.095 2.487 -0.085 - 1TET C22 25 1.125 2.382 -0.168 - 1TET H1 26 1.254 2.171 0.073 - 1TET H2 27 1.179 2.356 0.215 - 1TET H3 28 1.090 2.743 0.434 - 1TET H4 29 0.841 2.990 0.546 - 1TET H5 30 1.007 2.951 0.484 - 1TET H6 31 0.902 2.826 0.566 - 1TET H7 32 0.803 2.815 0.130 - 1TET H8 33 0.888 2.621 0.002 - 1TET H9 34 1.126 2.520 0.512 - 1TET H10 35 1.331 2.414 0.610 - 1TET H11 36 1.535 2.409 0.491 - 1TET H12 37 1.354 2.604 0.147 - 1TET H13 38 1.653 2.415 0.288 - 1TET H14 39 1.608 2.696 0.201 - 1TET H15 40 1.535 2.345 0.085 - 1TET H16 41 1.675 2.448 0.044 - 1TET H17 42 1.508 2.515 0.033 - 1TET H18 43 1.043 2.571 -0.130 - 1TET H19 44 1.116 2.388 -0.277 - 2TET C23 45 1.767 2.641 0.325 - 2TET O3 46 1.794 2.551 0.404 - 2TET C24 47 1.824 2.779 0.325 - 2TET C25 48 1.787 2.872 0.223 - 2TET C26 49 1.840 2.999 0.224 - 2TET C27 50 1.925 3.045 0.325 - 2TET C28 51 1.971 3.181 0.345 - 2TET C29 52 1.883 3.298 0.329 - 2TET C30 53 1.939 3.421 0.344 - 2TET C31 54 2.074 3.435 0.388 - 2TET O4 55 2.122 3.564 0.402 - 2TET C32 56 2.231 3.580 0.494 - 2TET C33 57 2.154 3.326 0.407 - 2TET C34 58 2.104 3.196 0.383 - 2TET C35 59 1.735 3.295 0.292 - 2TET C36 60 1.677 3.402 0.213 - 2TET C37 61 1.545 3.401 0.183 - 2TET C38 62 1.464 3.301 0.232 - 2TET C39 63 1.508 3.197 0.309 - 2TET C40 64 1.641 3.196 0.344 - 2TET C41 65 1.419 3.086 0.353 - 2TET N2 66 1.320 3.040 0.252 - 2TET C42 67 1.341 3.123 0.482 - 2TET C43 68 1.953 2.953 0.434 - 2TET C44 69 1.904 2.826 0.432 - 2TET H20 70 1.717 2.851 0.142 - 2TET H21 71 1.799 3.072 0.156 - 2TET H22 72 1.883 3.509 0.316 - 2TET H23 73 2.205 3.526 0.585 - 2TET H24 74 2.238 3.688 0.511 - 2TET H25 75 2.329 3.546 0.459 - 2TET H26 76 2.260 3.328 0.431 - 2TET H27 77 2.164 3.107 0.401 - 2TET H28 78 1.735 3.488 0.183 - 2TET H29 79 1.508 3.474 0.112 - 2TET H30 80 1.358 3.305 0.209 - 2TET H31 81 1.676 3.113 0.406 - 2TET H32 82 1.482 3.000 0.378 - 2TET H33 83 1.248 3.106 0.220 - 2TET H34 84 1.268 3.199 0.453 - 2TET H35 85 1.407 3.165 0.559 - 2TET H36 86 1.288 3.034 0.517 - 2TET H37 87 2.020 2.982 0.514 - 2TET H38 88 1.912 2.758 0.517 - 3TET C45 89 1.359 2.940 0.157 - 3TET O5 90 1.455 2.864 0.181 - 3TET C46 91 1.281 2.927 0.029 - 3TET C47 92 1.149 2.966 0.013 - 3TET C48 93 1.077 2.947 -0.107 - 3TET C49 94 1.137 2.890 -0.219 - 3TET C50 95 1.071 2.873 -0.347 - 3TET C51 96 1.004 2.970 -0.415 - 3TET C52 97 0.947 2.940 -0.534 - 3TET C53 98 0.950 2.809 -0.590 - 3TET O6 99 0.887 2.798 -0.715 - 3TET C54 100 0.884 2.670 -0.777 - 3TET C55 101 1.008 2.706 -0.519 - 3TET C56 102 1.064 2.739 -0.399 - 3TET C57 103 0.981 3.105 -0.362 - 3TET C58 104 0.852 3.161 -0.371 - 3TET C59 105 0.831 3.287 -0.312 - 3TET C60 106 0.941 3.373 -0.267 - 3TET C61 107 1.070 3.316 -0.262 - 3TET C62 108 1.091 3.184 -0.311 - 3TET C63 109 1.180 3.404 -0.213 - 3TET N3 110 1.288 3.411 -0.304 - 3TET C64 111 1.238 3.341 -0.091 - 3TET C65 112 1.275 2.841 -0.199 - 3TET C66 113 1.348 2.864 -0.081 - 3TET H39 114 1.090 3.011 0.093 - 3TET H40 115 0.977 2.988 -0.109 - 3TET H41 116 0.890 3.011 -0.591 - 3TET H42 117 0.989 2.642 -0.782 - 3TET H43 118 0.833 2.674 -0.873 - 3TET H44 119 0.829 2.596 -0.717 - 3TET H45 120 1.007 2.599 -0.543 - 3TET H46 121 1.100 2.660 -0.334 - 3TET H47 122 0.766 3.116 -0.420 - 3TET H48 123 0.731 3.327 -0.314 - 3TET H49 124 0.926 3.475 -0.232 - 3TET H50 125 1.190 3.140 -0.309 - 3TET H51 126 1.139 3.504 -0.194 - 3TET H52 127 1.357 3.336 -0.298 - 3TET H53 128 1.161 3.326 -0.013 - 3TET H54 129 1.318 3.404 -0.054 - 3TET H55 130 1.276 3.239 -0.106 - 3TET H56 131 1.319 2.783 -0.280 - 3TET H57 132 1.449 2.829 -0.068 - 4TET C67 133 1.296 3.509 -0.403 - 4TET O7 134 1.211 3.598 -0.409 - 4TET C68 135 1.385 3.483 -0.524 - 4TET C69 136 1.401 3.583 -0.623 - 4TET C70 137 1.473 3.561 -0.735 - 4TET C71 138 1.549 3.447 -0.746 - 4TET C72 139 1.638 3.425 -0.859 - 4TET C73 140 1.773 3.374 -0.841 - 4TET C74 141 1.858 3.361 -0.958 - 4TET C75 142 1.806 3.391 -1.086 - 4TET O8 143 1.872 3.366 -1.207 - 4TET C76 144 2.012 3.372 -1.222 - 4TET C77 145 1.677 3.435 -1.093 - 4TET C78 146 1.594 3.456 -0.986 - 4TET C79 147 1.843 3.346 -0.710 - 4TET C80 148 1.950 3.257 -0.695 - 4TET C81 149 2.021 3.233 -0.575 - 4TET C82 150 1.993 3.309 -0.461 - 4TET C83 151 1.897 3.410 -0.471 - 4TET C84 152 1.821 3.430 -0.592 - 4TET C85 153 1.874 3.492 -0.344 - 4TET N4 154 1.738 3.481 -0.305 - 4TET C86 155 1.906 3.645 -0.366 - 4TET C87 156 1.534 3.345 -0.649 - 4TET C88 157 1.455 3.366 -0.536 - 4TET H58 158 1.345 3.675 -0.613 - 4TET H59 159 1.473 3.634 -0.816 - 4TET H60 160 1.961 3.327 -0.948 - 4TET H61 161 2.055 3.309 -1.143 - 4TET H62 162 2.051 3.474 -1.210 - 4TET H63 163 2.048 3.337 -1.319 - 4TET H64 164 1.629 3.445 -1.190 - 4TET H65 165 1.505 3.511 -1.015 - 4TET H66 166 1.958 3.183 -0.774 - 4TET H67 167 2.090 3.149 -0.574 - 4TET H68 168 2.047 3.282 -0.371 - 4TET H69 169 1.764 3.522 -0.584 - 4TET H70 170 1.942 3.452 -0.268 - 4TET H71 171 1.677 3.561 -0.289 - 4TET H72 172 1.866 3.717 -0.294 - 4TET H73 173 1.866 3.681 -0.461 - 4TET H74 174 2.016 3.644 -0.371 - 4TET H75 175 1.583 3.249 -0.658 - 4TET H76 176 1.449 3.286 -0.464 - 5CAP C89 177 1.296 1.928 -0.210 - 5CAP O9 178 1.305 2.056 -0.142 - 5CAP H77 179 1.327 1.844 -0.146 - 5CAP H78 180 1.355 1.919 -0.302 - 5CAP H79 181 1.192 1.914 -0.240 - 6CAP C90 182 1.604 3.120 -0.083 - 6CAP C91 183 1.718 3.132 -0.193 - 6CAP C92 184 1.665 3.086 -0.332 - 6CAP C93 185 1.848 3.056 -0.148 - 6CAP O10 186 1.771 3.264 -0.211 - 6CAP C94 187 1.693 3.365 -0.248 - 6CAP O11 188 1.578 3.377 -0.219 - 6CAP H80 189 1.513 3.178 -0.101 - 6CAP H81 190 1.647 3.148 0.013 - 6CAP H82 191 1.579 3.013 -0.083 - 6CAP H83 192 1.735 3.114 -0.411 - 6CAP H84 193 1.576 3.147 -0.350 - 6CAP H85 194 1.652 2.977 -0.334 - 6CAP H86 195 1.897 3.099 -0.059 - 6CAP H87 196 1.819 2.957 -0.113 - 6CAP H88 197 1.915 3.053 -0.234 - 4.36004 4.36004 4.36004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118000.0 - 197 - 1TET C1 1 2.256 3.227 0.227 - 1TET O1 2 2.351 3.307 0.212 - 1TET C2 3 2.131 3.286 0.296 - 1TET C3 4 2.136 3.400 0.379 - 1TET C4 5 2.021 3.455 0.437 - 1TET C5 6 1.894 3.400 0.419 - 1TET C6 7 1.774 3.458 0.488 - 1TET C7 8 1.639 3.453 0.439 - 1TET C8 9 1.539 3.499 0.528 - 1TET C9 10 1.563 3.562 0.649 - 1TET O2 11 1.455 3.624 0.709 - 1TET C10 12 1.463 3.647 0.852 - 1TET C11 13 1.695 3.562 0.689 - 1TET C12 14 1.796 3.521 0.610 - 1TET C13 15 1.605 3.409 0.310 - 1TET C14 16 1.671 3.459 0.195 - 1TET C15 17 1.627 3.411 0.074 - 1TET C16 18 1.523 3.319 0.058 - 1TET C17 19 1.454 3.279 0.167 - 1TET C18 20 1.494 3.325 0.285 - 1TET C19 21 1.336 3.179 0.158 - 1TET N1 22 1.369 3.041 0.146 - 1TET C20 23 1.235 3.220 0.049 - 1TET C21 24 1.891 3.281 0.345 - 1TET C22 25 2.004 3.225 0.286 - 1TET H1 26 2.234 3.444 0.394 - 1TET H2 27 2.032 3.548 0.492 - 1TET H3 28 1.435 3.500 0.497 - 1TET H4 29 1.356 3.641 0.876 - 1TET H5 30 1.503 3.741 0.888 - 1TET H6 31 1.514 3.559 0.894 - 1TET H7 32 1.715 3.600 0.788 - 1TET H8 33 1.896 3.525 0.654 - 1TET H9 34 1.749 3.531 0.212 - 1TET H10 35 1.686 3.443 -0.011 - 1TET H11 36 1.496 3.284 -0.042 - 1TET H12 37 1.435 3.293 0.370 - 1TET H13 38 1.282 3.194 0.252 - 1TET H14 39 1.360 2.999 0.054 - 1TET H15 40 1.289 3.213 -0.046 - 1TET H16 41 1.201 3.324 0.059 - 1TET H17 42 1.151 3.150 0.051 - 1TET H18 43 1.793 3.235 0.334 - 1TET H19 44 1.989 3.133 0.231 - 2TET C23 45 1.399 2.966 0.259 - 2TET O3 46 1.386 3.017 0.365 - 2TET C24 47 1.433 2.819 0.242 - 2TET C25 48 1.500 2.770 0.127 - 2TET C26 49 1.536 2.632 0.111 - 2TET C27 50 1.509 2.544 0.219 - 2TET C28 51 1.545 2.405 0.207 - 2TET C29 52 1.673 2.356 0.163 - 2TET C30 53 1.702 2.216 0.167 - 2TET C31 54 1.605 2.129 0.213 - 2TET O4 55 1.626 1.996 0.226 - 2TET C32 56 1.544 1.905 0.149 - 2TET C33 57 1.478 2.179 0.251 - 2TET C34 58 1.451 2.314 0.258 - 2TET C35 59 1.784 2.447 0.135 - 2TET C36 60 1.829 2.548 0.225 - 2TET C37 61 1.955 2.603 0.204 - 2TET C38 62 2.022 2.581 0.084 - 2TET C39 63 1.979 2.495 -0.017 - 2TET C40 64 1.862 2.425 0.016 - 2TET C41 65 2.059 2.463 -0.144 - 2TET N2 66 1.975 2.474 -0.257 - 2TET C42 67 2.121 2.325 -0.135 - 2TET C43 68 1.450 2.599 0.341 - 2TET C44 69 1.400 2.733 0.349 - 2TET H20 70 1.518 2.841 0.046 - 2TET H21 71 1.586 2.588 0.025 - 2TET H22 72 1.794 2.170 0.130 - 2TET H23 73 1.591 1.890 0.050 - 2TET H24 74 1.441 1.938 0.136 - 2TET H25 75 1.539 1.810 0.202 - 2TET H26 76 1.399 2.115 0.291 - 2TET H27 77 1.355 2.344 0.298 - 2TET H28 78 1.766 2.569 0.310 - 2TET H29 79 2.004 2.672 0.273 - 2TET H30 80 2.118 2.630 0.077 - 2TET H31 81 1.828 2.343 -0.047 - 2TET H32 82 2.142 2.534 -0.146 - 2TET H33 83 1.873 2.470 -0.246 - 2TET H34 84 2.187 2.303 -0.221 - 2TET H35 85 2.045 2.248 -0.120 - 2TET H36 86 2.184 2.322 -0.046 - 2TET H37 87 1.443 2.534 0.427 - 2TET H38 88 1.358 2.769 0.442 - 3TET C45 89 2.021 2.533 -0.375 - 3TET O5 90 2.142 2.548 -0.395 - 3TET C46 91 1.925 2.574 -0.480 - 3TET C47 92 1.809 2.502 -0.507 - 3TET C48 93 1.719 2.543 -0.608 - 3TET C49 94 1.746 2.658 -0.684 - 3TET C50 95 1.657 2.701 -0.800 - 3TET C51 96 1.596 2.828 -0.819 - 3TET C52 97 1.507 2.851 -0.928 - 3TET C53 98 1.473 2.743 -1.016 - 3TET O6 99 1.383 2.761 -1.117 - 3TET C54 100 1.379 2.893 -1.183 - 3TET C55 101 1.544 2.618 -1.005 - 3TET C56 102 1.627 2.598 -0.897 - 3TET C57 103 1.616 2.948 -0.735 - 3TET C58 104 1.642 3.076 -0.789 - 3TET C59 105 1.644 3.191 -0.708 - 3TET C60 106 1.611 3.179 -0.575 - 3TET C61 107 1.588 3.051 -0.516 - 3TET C62 108 1.596 2.938 -0.598 - 3TET C63 109 1.547 3.028 -0.368 - 3TET N3 110 1.397 3.021 -0.366 - 3TET C64 111 1.610 3.136 -0.276 - 3TET C65 112 1.862 2.733 -0.656 - 3TET C66 113 1.957 2.689 -0.559 - 3TET H39 114 1.789 2.413 -0.447 - 3TET H40 115 1.634 2.483 -0.636 - 3TET H41 116 1.459 2.949 -0.932 - 3TET H42 117 1.476 2.918 -1.227 - 3TET H43 118 1.353 2.965 -1.105 - 3TET H44 119 1.299 2.913 -1.253 - 3TET H45 120 1.534 2.542 -1.082 - 3TET H46 121 1.684 2.505 -0.892 - 3TET H47 122 1.676 3.089 -0.891 - 3TET H48 123 1.661 3.289 -0.754 - 3TET H49 124 1.604 3.273 -0.520 - 3TET H50 125 1.576 2.839 -0.557 - 3TET H51 126 1.594 2.935 -0.336 - 3TET H52 127 1.347 3.065 -0.442 - 3TET H53 128 1.574 3.116 -0.175 - 3TET H54 129 1.588 3.239 -0.306 - 3TET H55 130 1.719 3.125 -0.280 - 3TET H56 131 1.881 2.824 -0.713 - 3TET H57 132 2.047 2.749 -0.545 - 4TET C67 133 1.324 2.994 -0.248 - 4TET O7 134 1.378 2.953 -0.154 - 4TET C68 135 1.180 3.012 -0.251 - 4TET C69 136 1.106 2.972 -0.136 - 4TET C70 137 0.965 2.979 -0.150 - 4TET C71 138 0.898 3.033 -0.259 - 4TET C72 139 0.746 3.043 -0.251 - 4TET C73 140 0.670 3.154 -0.285 - 4TET C74 141 0.526 3.153 -0.272 - 4TET C75 142 0.461 3.045 -0.223 - 4TET O8 143 0.322 3.032 -0.210 - 4TET C76 144 0.239 3.108 -0.296 - 4TET C77 145 0.533 2.934 -0.187 - 4TET C78 146 0.674 2.929 -0.207 - 4TET C79 147 0.724 3.281 -0.324 - 4TET C80 148 0.671 3.356 -0.432 - 4TET C81 149 0.730 3.481 -0.466 - 4TET C82 150 0.833 3.532 -0.392 - 4TET C83 151 0.889 3.457 -0.285 - 4TET C84 152 0.829 3.339 -0.253 - 4TET C85 153 1.005 3.508 -0.199 - 4TET N4 154 1.122 3.419 -0.217 - 4TET C86 155 0.959 3.516 -0.057 - 4TET C87 156 0.970 3.087 -0.361 - 4TET C88 157 1.108 3.074 -0.358 - 4TET H58 158 1.150 2.931 -0.046 - 4TET H59 159 0.904 2.958 -0.064 - 4TET H60 160 0.464 3.240 -0.289 - 4TET H61 161 0.139 3.065 -0.286 - 4TET H62 162 0.263 3.093 -0.402 - 4TET H63 163 0.231 3.215 -0.273 - 4TET H64 164 0.477 2.847 -0.154 - 4TET H65 165 0.719 2.831 -0.191 - 4TET H66 166 0.589 3.312 -0.488 - 4TET H67 167 0.691 3.528 -0.555 - 4TET H68 168 0.883 3.621 -0.427 - 4TET H69 169 0.861 3.286 -0.164 - 4TET H70 170 1.034 3.607 -0.235 - 4TET H71 171 1.097 3.323 -0.240 - 4TET H72 172 1.028 3.570 0.010 - 4TET H73 173 0.959 3.412 -0.022 - 4TET H74 174 0.862 3.562 -0.047 - 4TET H75 175 0.911 3.129 -0.442 - 4TET H76 176 1.157 3.122 -0.442 - 5CAP C89 177 2.368 3.050 0.132 - 5CAP O9 178 2.243 3.102 0.172 - 5CAP H77 179 2.426 3.037 0.224 - 5CAP H78 180 2.421 3.113 0.060 - 5CAP H79 181 2.343 2.950 0.095 - 6CAP C90 182 1.412 3.780 -0.281 - 6CAP C91 183 1.410 3.629 -0.283 - 6CAP C92 184 1.540 3.582 -0.215 - 6CAP C93 185 1.422 3.587 -0.433 - 6CAP O10 186 1.284 3.586 -0.231 - 6CAP C94 187 1.250 3.454 -0.243 - 6CAP O11 188 1.321 3.363 -0.257 - 6CAP H80 189 1.394 3.815 -0.179 - 6CAP H81 190 1.324 3.820 -0.331 - 6CAP H82 191 1.501 3.832 -0.319 - 6CAP H83 192 1.550 3.628 -0.115 - 6CAP H84 193 1.625 3.611 -0.276 - 6CAP H85 194 1.547 3.473 -0.210 - 6CAP H86 195 1.327 3.608 -0.481 - 6CAP H87 196 1.504 3.647 -0.476 - 6CAP H88 197 1.448 3.482 -0.451 - 4.36853 4.36853 4.36853 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122000.0 - 197 - 1TET C1 1 1.821 3.440 1.136 - 1TET O1 2 1.882 3.361 1.210 - 1TET C2 3 1.701 3.390 1.066 - 1TET C3 4 1.636 3.472 0.972 - 1TET C4 5 1.524 3.424 0.905 - 1TET C5 6 1.472 3.295 0.929 - 1TET C6 7 1.352 3.243 0.867 - 1TET C7 8 1.321 3.261 0.727 - 1TET C8 9 1.186 3.240 0.686 - 1TET C9 10 1.085 3.198 0.773 - 1TET O2 11 0.967 3.169 0.715 - 1TET C10 12 0.852 3.178 0.807 - 1TET C11 13 1.118 3.172 0.903 - 1TET C12 14 1.251 3.194 0.951 - 1TET C13 15 1.416 3.303 0.624 - 1TET C14 16 1.388 3.401 0.521 - 1TET C15 17 1.487 3.432 0.426 - 1TET C16 18 1.611 3.364 0.422 - 1TET C17 19 1.644 3.276 0.527 - 1TET C18 20 1.547 3.240 0.622 - 1TET C19 21 1.775 3.210 0.528 - 1TET N1 22 1.751 3.082 0.464 - 1TET C20 23 1.840 3.194 0.666 - 1TET C21 24 1.535 3.218 1.021 - 1TET C22 25 1.645 3.267 1.095 - 1TET H1 26 1.681 3.565 0.941 - 1TET H2 27 1.481 3.484 0.825 - 1TET H3 28 1.147 3.260 0.586 - 1TET H4 29 0.759 3.196 0.752 - 1TET H5 30 0.857 3.265 0.874 - 1TET H6 31 0.839 3.088 0.868 - 1TET H7 32 1.048 3.124 0.971 - 1TET H8 33 1.285 3.187 1.055 - 1TET H9 34 1.295 3.456 0.507 - 1TET H10 35 1.481 3.512 0.353 - 1TET H11 36 1.684 3.378 0.343 - 1TET H12 37 1.569 3.167 0.698 - 1TET H13 38 1.842 3.274 0.471 - 1TET H14 39 1.654 3.072 0.431 - 1TET H15 40 1.786 3.114 0.720 - 1TET H16 41 1.833 3.281 0.732 - 1TET H17 42 1.945 3.169 0.647 - 1TET H18 43 1.498 3.118 1.045 - 1TET H19 44 1.682 3.213 1.182 - 2TET C23 45 1.842 3.018 0.378 - 2TET O3 46 1.953 3.076 0.367 - 2TET C24 47 1.816 2.894 0.306 - 2TET C25 48 1.916 2.839 0.221 - 2TET C26 49 1.895 2.718 0.153 - 2TET C27 50 1.767 2.657 0.164 - 2TET C28 51 1.743 2.522 0.107 - 2TET C29 52 1.775 2.476 -0.024 - 2TET C30 53 1.746 2.344 -0.065 - 2TET C31 54 1.677 2.254 0.024 - 2TET O4 55 1.634 2.131 -0.009 - 2TET C32 56 1.661 2.088 -0.145 - 2TET C33 57 1.636 2.301 0.144 - 2TET C34 58 1.672 2.428 0.189 - 2TET C35 59 1.825 2.563 -0.132 - 2TET C36 60 1.943 2.518 -0.200 - 2TET C37 61 1.994 2.609 -0.294 - 2TET C38 62 1.938 2.734 -0.324 - 2TET C39 63 1.820 2.778 -0.256 - 2TET C40 64 1.765 2.687 -0.164 - 2TET C41 65 1.752 2.904 -0.285 - 2TET N2 66 1.694 2.904 -0.417 - 2TET C42 67 1.861 3.009 -0.270 - 2TET C43 68 1.669 2.711 0.250 - 2TET C44 69 1.695 2.829 0.323 - 2TET H20 70 2.015 2.884 0.223 - 2TET H21 71 1.967 2.666 0.092 - 2TET H22 72 1.781 2.307 -0.162 - 2TET H23 73 1.633 1.982 -0.156 - 2TET H24 74 1.763 2.100 -0.180 - 2TET H25 75 1.594 2.146 -0.209 - 2TET H26 76 1.575 2.242 0.211 - 2TET H27 77 1.637 2.469 0.284 - 2TET H28 78 2.001 2.431 -0.169 - 2TET H29 79 2.083 2.585 -0.353 - 2TET H30 80 1.980 2.797 -0.402 - 2TET H31 81 1.687 2.736 -0.107 - 2TET H32 82 1.675 2.927 -0.211 - 2TET H33 83 1.757 2.902 -0.498 - 2TET H34 84 1.942 3.026 -0.342 - 2TET H35 85 1.912 3.011 -0.172 - 2TET H36 86 1.813 3.106 -0.284 - 2TET H37 87 1.575 2.664 0.277 - 2TET H38 88 1.621 2.868 0.392 - 3TET C45 89 1.573 2.833 -0.439 - 3TET O5 90 1.511 2.808 -0.340 - 3TET C46 91 1.527 2.799 -0.571 - 3TET C47 92 1.616 2.804 -0.678 - 3TET C48 93 1.567 2.792 -0.814 - 3TET C49 94 1.432 2.755 -0.836 - 3TET C50 95 1.399 2.724 -0.975 - 3TET C51 96 1.423 2.799 -1.092 - 3TET C52 97 1.364 2.762 -1.214 - 3TET C53 98 1.296 2.640 -1.232 - 3TET O6 99 1.258 2.604 -1.361 - 3TET C54 100 1.222 2.467 -1.395 - 3TET C55 101 1.267 2.570 -1.115 - 3TET C56 102 1.324 2.605 -0.995 - 3TET C57 103 1.499 2.928 -1.089 - 3TET C58 104 1.604 2.959 -1.178 - 3TET C59 105 1.673 3.076 -1.184 - 3TET C60 106 1.637 3.172 -1.088 - 3TET C61 107 1.535 3.151 -0.997 - 3TET C62 108 1.465 3.030 -1.002 - 3TET C63 109 1.483 3.265 -0.919 - 3TET N3 110 1.465 3.233 -0.781 - 3TET C64 111 1.342 3.309 -0.978 - 3TET C65 112 1.345 2.746 -0.731 - 3TET C66 113 1.386 2.773 -0.599 - 3TET H39 114 1.719 2.831 -0.665 - 3TET H40 115 1.631 2.804 -0.900 - 3TET H41 116 1.375 2.824 -1.303 - 3TET H42 117 1.118 2.442 -1.373 - 3TET H43 118 1.284 2.394 -1.343 - 3TET H44 119 1.231 2.452 -1.504 - 3TET H45 120 1.208 2.478 -1.124 - 3TET H46 121 1.303 2.538 -0.913 - 3TET H47 122 1.633 2.888 -1.254 - 3TET H48 123 1.755 3.092 -1.253 - 3TET H49 124 1.685 3.270 -1.101 - 3TET H50 125 1.377 3.004 -0.944 - 3TET H51 126 1.545 3.353 -0.935 - 3TET H52 127 1.370 3.215 -0.747 - 3TET H53 128 1.359 3.335 -1.083 - 3TET H54 129 1.309 3.399 -0.926 - 3TET H55 130 1.270 3.230 -0.956 - 3TET H56 131 1.243 2.714 -0.750 - 3TET H57 132 1.309 2.772 -0.523 - 4TET C67 133 1.549 3.271 -0.677 - 4TET O7 134 1.654 3.321 -0.708 - 4TET C68 135 1.534 3.241 -0.534 - 4TET C69 136 1.607 3.319 -0.436 - 4TET C70 137 1.601 3.280 -0.300 - 4TET C71 138 1.505 3.189 -0.252 - 4TET C72 139 1.493 3.159 -0.103 - 4TET C73 140 1.368 3.146 -0.034 - 4TET C74 141 1.357 3.118 0.103 - 4TET C75 142 1.475 3.106 0.175 - 4TET O8 143 1.482 3.090 0.319 - 4TET C76 144 1.351 3.085 0.381 - 4TET C77 145 1.594 3.117 0.113 - 4TET C78 146 1.604 3.141 -0.026 - 4TET C79 147 1.237 3.153 -0.109 - 4TET C80 148 1.140 3.050 -0.095 - 4TET C81 149 1.015 3.061 -0.163 - 4TET C82 150 0.994 3.178 -0.246 - 4TET C83 151 1.091 3.279 -0.261 - 4TET C84 152 1.217 3.265 -0.188 - 4TET C85 153 1.072 3.388 -0.361 - 4TET N4 154 1.156 3.368 -0.482 - 4TET C86 155 1.103 3.527 -0.306 - 4TET C87 156 1.433 3.118 -0.349 - 4TET C88 157 1.449 3.146 -0.487 - 4TET H58 158 1.668 3.404 -0.460 - 4TET H59 159 1.643 3.338 -0.219 - 4TET H60 160 1.256 3.115 0.141 - 4TET H61 161 1.302 3.178 0.350 - 4TET H62 162 1.368 3.083 0.488 - 4TET H63 163 1.289 2.999 0.355 - 4TET H64 164 1.689 3.107 0.164 - 4TET H65 165 1.697 3.146 -0.082 - 4TET H66 166 1.164 2.966 -0.031 - 4TET H67 167 0.942 2.983 -0.145 - 4TET H68 168 0.906 3.189 -0.309 - 4TET H69 169 1.303 3.331 -0.196 - 4TET H70 170 0.967 3.384 -0.393 - 4TET H71 171 1.250 3.405 -0.477 - 4TET H72 172 1.209 3.527 -0.278 - 4TET H73 173 1.054 3.540 -0.210 - 4TET H74 174 1.087 3.607 -0.379 - 4TET H75 175 1.359 3.048 -0.312 - 4TET H76 176 1.387 3.087 -0.554 - 5CAP C89 177 1.963 3.612 1.210 - 5CAP O9 178 1.859 3.566 1.119 - 5CAP H77 179 1.923 3.616 1.312 - 5CAP H78 180 1.987 3.714 1.178 - 5CAP H79 181 2.054 3.552 1.209 - 6CAP C90 182 0.851 3.057 -0.609 - 6CAP C91 183 0.977 3.113 -0.669 - 6CAP C92 184 0.963 3.153 -0.816 - 6CAP C93 185 1.082 3.006 -0.655 - 6CAP O10 186 1.004 3.225 -0.583 - 6CAP C94 187 1.124 3.288 -0.584 - 6CAP O11 188 1.208 3.283 -0.673 - 6CAP H80 189 0.832 3.069 -0.501 - 6CAP H81 190 0.856 2.949 -0.626 - 6CAP H82 191 0.762 3.096 -0.659 - 6CAP H83 192 0.925 3.256 -0.825 - 6CAP H84 193 0.889 3.096 -0.875 - 6CAP H85 194 1.058 3.148 -0.869 - 6CAP H86 195 1.181 3.034 -0.693 - 6CAP H87 196 1.089 2.984 -0.549 - 6CAP H88 197 1.047 2.911 -0.698 - 4.35749 4.35749 4.35749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124000.0 - 197 - 1TET C1 1 2.111 3.021 1.069 - 1TET O1 2 2.127 2.901 1.047 - 1TET C2 3 1.986 3.079 1.002 - 1TET C3 4 1.972 3.219 0.998 - 1TET C4 5 1.848 3.274 0.954 - 1TET C5 6 1.735 3.197 0.914 - 1TET C6 7 1.609 3.262 0.860 - 1TET C7 8 1.612 3.338 0.739 - 1TET C8 9 1.488 3.399 0.697 - 1TET C9 10 1.369 3.387 0.775 - 1TET O2 11 1.252 3.442 0.726 - 1TET C10 12 1.131 3.368 0.739 - 1TET C11 13 1.370 3.306 0.890 - 1TET C12 14 1.491 3.249 0.927 - 1TET C13 15 1.731 3.365 0.656 - 1TET C14 16 1.763 3.494 0.608 - 1TET C15 17 1.880 3.506 0.536 - 1TET C16 18 1.969 3.390 0.508 - 1TET C17 19 1.926 3.269 0.551 - 1TET C18 20 1.804 3.256 0.620 - 1TET C19 21 2.007 3.140 0.508 - 1TET N1 22 1.912 3.045 0.448 - 1TET C20 23 2.090 3.082 0.630 - 1TET C21 24 1.756 3.056 0.925 - 1TET C22 25 1.877 2.997 0.961 - 1TET H1 26 2.054 3.283 1.029 - 1TET H2 27 1.849 3.382 0.946 - 1TET H3 28 1.478 3.459 0.607 - 1TET H4 29 1.146 3.262 0.714 - 1TET H5 30 1.052 3.399 0.669 - 1TET H6 31 1.088 3.380 0.839 - 1TET H7 32 1.281 3.284 0.947 - 1TET H8 33 1.494 3.186 1.015 - 1TET H9 34 1.696 3.573 0.642 - 1TET H10 35 1.918 3.600 0.497 - 1TET H11 36 2.056 3.412 0.449 - 1TET H12 37 1.783 3.152 0.642 - 1TET H13 38 2.075 3.175 0.431 - 1TET H14 39 1.841 3.003 0.508 - 1TET H15 40 2.027 3.027 0.700 - 1TET H16 41 2.147 3.163 0.676 - 1TET H17 42 2.166 3.008 0.605 - 1TET H18 43 1.676 2.992 0.890 - 1TET H19 44 1.888 2.889 0.964 - 2TET C23 45 1.936 2.973 0.334 - 2TET O3 46 2.037 2.990 0.267 - 2TET C24 47 1.838 2.862 0.296 - 2TET C25 48 1.875 2.745 0.232 - 2TET C26 49 1.788 2.643 0.222 - 2TET C27 50 1.656 2.647 0.270 - 2TET C28 51 1.567 2.532 0.258 - 2TET C29 52 1.545 2.476 0.128 - 2TET C30 53 1.450 2.368 0.125 - 2TET C31 54 1.388 2.313 0.234 - 2TET O4 55 1.301 2.206 0.205 - 2TET C32 56 1.228 2.146 0.312 - 2TET C33 57 1.423 2.361 0.363 - 2TET C34 58 1.510 2.472 0.369 - 2TET C35 59 1.601 2.533 -0.001 - 2TET C36 60 1.656 2.441 -0.096 - 2TET C37 61 1.700 2.485 -0.222 - 2TET C38 62 1.694 2.623 -0.256 - 2TET C39 63 1.643 2.712 -0.159 - 2TET C40 64 1.595 2.664 -0.031 - 2TET C41 65 1.613 2.858 -0.191 - 2TET N2 66 1.589 2.894 -0.334 - 2TET C42 67 1.724 2.946 -0.132 - 2TET C43 68 1.615 2.767 0.326 - 2TET C44 69 1.710 2.871 0.347 - 2TET H20 70 1.974 2.747 0.187 - 2TET H21 71 1.821 2.555 0.167 - 2TET H22 72 1.422 2.325 0.030 - 2TET H23 73 1.156 2.075 0.271 - 2TET H24 74 1.168 2.223 0.363 - 2TET H25 75 1.297 2.098 0.382 - 2TET H26 76 1.385 2.315 0.455 - 2TET H27 77 1.530 2.513 0.468 - 2TET H28 78 1.661 2.335 -0.074 - 2TET H29 79 1.739 2.416 -0.297 - 2TET H30 80 1.728 2.644 -0.357 - 2TET H31 81 1.548 2.740 0.031 - 2TET H32 82 1.521 2.890 -0.140 - 2TET H33 83 1.668 2.929 -0.388 - 2TET H34 84 1.824 2.935 -0.175 - 2TET H35 85 1.731 2.924 -0.026 - 2TET H36 86 1.699 3.051 -0.149 - 2TET H37 87 1.516 2.775 0.370 - 2TET H38 88 1.685 2.965 0.395 - 3TET C45 89 1.474 2.861 -0.403 - 3TET O5 90 1.376 2.820 -0.341 - 3TET C46 91 1.471 2.858 -0.551 - 3TET C47 92 1.590 2.867 -0.619 - 3TET C48 93 1.593 2.836 -0.755 - 3TET C49 94 1.483 2.793 -0.822 - 3TET C50 95 1.496 2.745 -0.962 - 3TET C51 96 1.557 2.820 -1.075 - 3TET C52 97 1.568 2.767 -1.206 - 3TET C53 98 1.528 2.638 -1.229 - 3TET O6 99 1.551 2.595 -1.358 - 3TET C54 100 1.514 2.463 -1.402 - 3TET C55 101 1.480 2.561 -1.122 - 3TET C56 102 1.455 2.619 -0.994 - 3TET C57 103 1.592 2.959 -1.057 - 3TET C58 104 1.719 3.009 -1.096 - 3TET C59 105 1.743 3.148 -1.100 - 3TET C60 106 1.645 3.235 -1.044 - 3TET C61 107 1.521 3.184 -1.005 - 3TET C62 108 1.495 3.048 -1.011 - 3TET C63 109 1.422 3.279 -0.951 - 3TET N3 110 1.392 3.265 -0.808 - 3TET C64 111 1.293 3.274 -1.029 - 3TET C65 112 1.363 2.792 -0.756 - 3TET C66 113 1.356 2.824 -0.622 - 3TET H39 114 1.688 2.891 -0.580 - 3TET H40 115 1.690 2.837 -0.804 - 3TET H41 116 1.610 2.823 -1.288 - 3TET H42 117 1.540 2.397 -1.318 - 3TET H43 118 1.569 2.433 -1.491 - 3TET H44 119 1.408 2.459 -1.428 - 3TET H45 120 1.471 2.453 -1.123 - 3TET H46 121 1.429 2.547 -0.917 - 3TET H47 122 1.804 2.951 -1.131 - 3TET H48 123 1.839 3.191 -1.129 - 3TET H49 124 1.677 3.338 -1.032 - 3TET H50 125 1.396 3.017 -0.978 - 3TET H51 126 1.459 3.381 -0.965 - 3TET H52 127 1.313 3.205 -0.784 - 3TET H53 128 1.222 3.350 -0.994 - 3TET H54 129 1.231 3.184 -1.025 - 3TET H55 130 1.308 3.301 -1.134 - 3TET H56 131 1.281 2.747 -0.810 - 3TET H57 132 1.261 2.827 -0.569 - 4TET C67 133 1.471 3.314 -0.712 - 4TET O7 134 1.570 3.387 -0.731 - 4TET C68 135 1.417 3.285 -0.575 - 4TET C69 136 1.477 3.356 -0.470 - 4TET C70 137 1.442 3.328 -0.339 - 4TET C71 138 1.345 3.233 -0.306 - 4TET C72 139 1.317 3.220 -0.167 - 4TET C73 140 1.186 3.223 -0.105 - 4TET C74 141 1.178 3.196 0.037 - 4TET C75 142 1.289 3.156 0.112 - 4TET O8 143 1.267 3.109 0.238 - 4TET C76 144 1.375 3.104 0.329 - 4TET C77 145 1.417 3.152 0.044 - 4TET C78 146 1.428 3.189 -0.085 - 4TET C79 147 1.060 3.243 -0.187 - 4TET C80 148 0.956 3.150 -0.165 - 4TET C81 149 0.830 3.159 -0.233 - 4TET C82 150 0.821 3.258 -0.329 - 4TET C83 151 0.935 3.332 -0.367 - 4TET C84 152 1.054 3.335 -0.288 - 4TET C85 153 0.924 3.424 -0.487 - 4TET N4 154 1.017 3.378 -0.588 - 4TET C86 155 0.940 3.575 -0.455 - 4TET C87 156 1.280 3.161 -0.406 - 4TET C88 157 1.317 3.187 -0.540 - 4TET H58 158 1.558 3.426 -0.489 - 4TET H59 159 1.483 3.397 -0.264 - 4TET H60 160 1.081 3.194 0.085 - 4TET H61 161 1.420 3.204 0.332 - 4TET H62 162 1.449 3.031 0.293 - 4TET H63 163 1.345 3.076 0.430 - 4TET H64 164 1.502 3.117 0.101 - 4TET H65 165 1.524 3.182 -0.134 - 4TET H66 166 0.967 3.065 -0.099 - 4TET H67 167 0.746 3.091 -0.220 - 4TET H68 168 0.728 3.270 -0.385 - 4TET H69 169 1.130 3.407 -0.316 - 4TET H70 170 0.821 3.414 -0.524 - 4TET H71 171 1.118 3.387 -0.579 - 4TET H72 172 0.895 3.638 -0.533 - 4TET H73 173 1.046 3.599 -0.446 - 4TET H74 174 0.894 3.600 -0.358 - 4TET H75 175 1.209 3.084 -0.379 - 4TET H76 176 1.275 3.122 -0.616 - 5CAP C89 177 2.294 3.033 1.220 - 5CAP O9 178 2.179 3.093 1.160 - 5CAP H77 179 2.359 2.986 1.145 - 5CAP H78 180 2.256 2.949 1.280 - 5CAP H79 181 2.348 3.101 1.287 - 6CAP C90 182 0.646 3.222 -0.824 - 6CAP C91 183 0.796 3.225 -0.829 - 6CAP C92 184 0.834 3.325 -0.936 - 6CAP C93 185 0.856 3.083 -0.876 - 6CAP O10 186 0.852 3.263 -0.701 - 6CAP C94 187 0.982 3.296 -0.688 - 6CAP O11 188 1.077 3.259 -0.758 - 6CAP H80 189 0.599 3.319 -0.804 - 6CAP H81 190 0.605 3.161 -0.742 - 6CAP H82 191 0.603 3.183 -0.916 - 6CAP H83 192 0.805 3.426 -0.907 - 6CAP H84 193 0.781 3.301 -1.028 - 6CAP H85 194 0.941 3.330 -0.960 - 6CAP H86 195 0.961 3.096 -0.903 - 6CAP H87 196 0.845 3.015 -0.791 - 6CAP H88 197 0.793 3.041 -0.954 - 4.34954 4.34954 4.34954 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136000.0 - 197 - 1TET C1 1 1.628 2.524 0.149 - 1TET O1 2 1.717 2.604 0.180 - 1TET C2 3 1.493 2.546 0.201 - 1TET C3 4 1.454 2.668 0.258 - 1TET C4 5 1.324 2.689 0.294 - 1TET C5 6 1.226 2.591 0.283 - 1TET C6 7 1.088 2.624 0.317 - 1TET C7 8 1.057 2.702 0.431 - 1TET C8 9 0.925 2.739 0.446 - 1TET C9 10 0.823 2.701 0.356 - 1TET O2 11 0.690 2.720 0.367 - 1TET C10 12 0.639 2.840 0.424 - 1TET C11 13 0.863 2.628 0.245 - 1TET C12 14 0.991 2.588 0.224 - 1TET C13 15 1.158 2.731 0.546 - 1TET C14 16 1.192 2.860 0.585 - 1TET C15 17 1.268 2.885 0.697 - 1TET C16 18 1.329 2.784 0.763 - 1TET C17 19 1.303 2.645 0.722 - 1TET C18 20 1.214 2.626 0.618 - 1TET C19 21 1.362 2.529 0.794 - 1TET N1 22 1.470 2.477 0.704 - 1TET C20 23 1.253 2.419 0.830 - 1TET C21 24 1.253 2.466 0.229 - 1TET C22 25 1.392 2.446 0.196 - 1TET H1 26 1.521 2.752 0.269 - 1TET H2 27 1.290 2.791 0.310 - 1TET H3 28 0.905 2.787 0.541 - 1TET H4 29 0.530 2.843 0.418 - 1TET H5 30 0.678 2.923 0.364 - 1TET H6 31 0.677 2.852 0.526 - 1TET H7 32 0.788 2.599 0.172 - 1TET H8 33 1.021 2.533 0.135 - 1TET H9 34 1.143 2.942 0.531 - 1TET H10 35 1.284 2.990 0.723 - 1TET H11 36 1.394 2.800 0.849 - 1TET H12 37 1.184 2.526 0.590 - 1TET H13 38 1.399 2.567 0.889 - 1TET H14 39 1.491 2.535 0.623 - 1TET H15 40 1.301 2.351 0.900 - 1TET H16 41 1.210 2.373 0.740 - 1TET H17 42 1.171 2.463 0.885 - 1TET H18 43 1.184 2.384 0.239 - 1TET H19 44 1.416 2.349 0.156 - 2TET C23 45 1.586 2.413 0.753 - 2TET O3 46 1.583 2.377 0.869 - 2TET C24 47 1.704 2.387 0.672 - 2TET C25 48 1.715 2.448 0.550 - 2TET C26 49 1.824 2.418 0.467 - 2TET C27 50 1.913 2.316 0.500 - 2TET C28 51 2.010 2.269 0.393 - 2TET C29 52 2.076 2.356 0.309 - 2TET C30 53 2.136 2.311 0.192 - 2TET C31 54 2.132 2.173 0.162 - 2TET O4 55 2.192 2.112 0.053 - 2TET C32 56 2.266 2.207 -0.034 - 2TET C33 57 2.076 2.084 0.250 - 2TET C34 58 2.015 2.129 0.368 - 2TET C35 59 2.087 2.504 0.336 - 2TET C36 60 2.139 2.559 0.458 - 2TET C37 61 2.153 2.692 0.477 - 2TET C38 62 2.119 2.784 0.373 - 2TET C39 63 2.064 2.740 0.255 - 2TET C40 64 2.041 2.595 0.237 - 2TET C41 65 2.024 2.831 0.149 - 2TET N2 66 1.884 2.832 0.118 - 2TET C42 67 2.090 2.786 0.016 - 2TET C43 68 1.902 2.255 0.627 - 2TET C44 69 1.794 2.288 0.712 - 2TET H20 70 1.649 2.527 0.515 - 2TET H21 71 1.822 2.463 0.368 - 2TET H22 72 2.182 2.377 0.119 - 2TET H23 73 2.318 2.157 -0.117 - 2TET H24 74 2.343 2.265 0.017 - 2TET H25 75 2.193 2.272 -0.083 - 2TET H26 76 2.083 1.977 0.240 - 2TET H27 77 1.960 2.058 0.428 - 2TET H28 78 2.171 2.500 0.543 - 2TET H29 79 2.186 2.730 0.573 - 2TET H30 80 2.136 2.891 0.389 - 2TET H31 81 2.007 2.549 0.146 - 2TET H32 82 2.052 2.930 0.184 - 2TET H33 83 1.834 2.745 0.139 - 2TET H34 84 2.192 2.749 0.035 - 2TET H35 85 2.100 2.870 -0.051 - 2TET H36 86 2.033 2.707 -0.031 - 2TET H37 87 1.968 2.174 0.660 - 2TET H38 88 1.775 2.231 0.802 - 3TET C45 89 1.816 2.909 0.031 - 3TET O5 90 1.872 3.013 -0.005 - 3TET C46 91 1.676 2.884 -0.008 - 3TET C47 92 1.585 2.988 0.008 - 3TET C48 93 1.450 2.970 -0.033 - 3TET C49 94 1.410 2.846 -0.090 - 3TET C50 95 1.278 2.829 -0.140 - 3TET C51 96 1.219 2.920 -0.234 - 3TET C52 97 1.081 2.910 -0.260 - 3TET C53 98 1.004 2.809 -0.197 - 3TET O6 99 0.866 2.791 -0.219 - 3TET C54 100 0.795 2.900 -0.278 - 3TET C55 101 1.064 2.728 -0.107 - 3TET C56 102 1.201 2.733 -0.080 - 3TET C57 103 1.289 3.032 -0.294 - 3TET C58 104 1.391 3.009 -0.394 - 3TET C59 105 1.462 3.112 -0.451 - 3TET C60 106 1.436 3.237 -0.416 - 3TET C61 107 1.342 3.273 -0.322 - 3TET C62 108 1.266 3.165 -0.264 - 3TET C63 109 1.315 3.414 -0.290 - 3TET N3 110 1.296 3.501 -0.404 - 3TET C64 111 1.426 3.483 -0.201 - 3TET C65 112 1.502 2.745 -0.092 - 3TET C66 113 1.636 2.767 -0.060 - 3TET H39 114 1.620 3.080 0.052 - 3TET H40 115 1.386 3.058 -0.024 - 3TET H41 116 1.039 2.983 -0.329 - 3TET H42 117 0.823 2.904 -0.384 - 3TET H43 118 0.830 2.991 -0.228 - 3TET H44 119 0.687 2.887 -0.267 - 3TET H45 120 1.001 2.649 -0.068 - 3TET H46 121 1.244 2.676 0.003 - 3TET H47 122 1.409 2.906 -0.422 - 3TET H48 123 1.545 3.088 -0.517 - 3TET H49 124 1.503 3.305 -0.468 - 3TET H50 125 1.183 3.185 -0.196 - 3TET H51 126 1.231 3.421 -0.219 - 3TET H52 127 1.364 3.484 -0.478 - 3TET H53 128 1.432 3.438 -0.100 - 3TET H54 129 1.406 3.589 -0.188 - 3TET H55 130 1.520 3.469 -0.255 - 3TET H56 131 1.463 2.654 -0.136 - 3TET H57 132 1.710 2.687 -0.063 - 4TET C67 133 1.215 3.612 -0.414 - 4TET O7 134 1.167 3.651 -0.303 - 4TET C68 135 1.191 3.681 -0.538 - 4TET C69 136 1.117 3.803 -0.534 - 4TET C70 137 1.082 3.864 -0.659 - 4TET C71 138 1.118 3.815 -0.782 - 4TET C72 139 1.076 3.896 -0.897 - 4TET C73 140 1.160 3.933 -1.008 - 4TET C74 141 1.102 4.002 -1.110 - 4TET C75 142 0.970 4.032 -1.120 - 4TET O8 143 0.930 4.089 -1.237 - 4TET C76 144 0.806 4.157 -1.222 - 4TET C77 145 0.887 3.988 -1.015 - 4TET C78 146 0.939 3.921 -0.909 - 4TET C79 147 1.302 3.889 -1.024 - 4TET C80 148 1.346 3.844 -1.147 - 4TET C81 149 1.475 3.797 -1.177 - 4TET C82 150 1.566 3.799 -1.068 - 4TET C83 151 1.523 3.836 -0.939 - 4TET C84 152 1.391 3.891 -0.919 - 4TET C85 153 1.618 3.823 -0.822 - 4TET N4 154 1.554 3.742 -0.716 - 4TET C86 155 1.656 3.966 -0.782 - 4TET C87 156 1.196 3.700 -0.789 - 4TET C88 157 1.228 3.632 -0.673 - 4TET H58 158 1.087 3.852 -0.443 - 4TET H59 159 1.021 3.953 -0.645 - 4TET H60 160 1.161 4.032 -1.197 - 4TET H61 161 0.782 4.224 -1.306 - 4TET H62 162 0.805 4.228 -1.138 - 4TET H63 163 0.719 4.093 -1.214 - 4TET H64 164 0.782 4.017 -1.015 - 4TET H65 165 0.879 3.902 -0.821 - 4TET H66 166 1.292 3.851 -1.240 - 4TET H67 167 1.511 3.773 -1.277 - 4TET H68 168 1.664 3.754 -1.082 - 4TET H69 169 1.357 3.920 -0.821 - 4TET H70 170 1.703 3.769 -0.863 - 4TET H71 171 1.453 3.736 -0.726 - 4TET H72 172 1.680 4.033 -0.865 - 4TET H73 173 1.736 3.958 -0.707 - 4TET H74 174 1.576 4.014 -0.726 - 4TET H75 175 1.226 3.657 -0.884 - 4TET H76 176 1.285 3.540 -0.682 - 5CAP C89 177 1.774 2.372 0.051 - 5CAP O9 178 1.640 2.423 0.062 - 5CAP H77 179 1.777 2.282 -0.010 - 5CAP H78 180 1.814 2.358 0.151 - 5CAP H79 181 1.834 2.451 0.003 - 6CAP C90 182 1.729 3.343 -0.718 - 6CAP C91 183 1.793 3.464 -0.659 - 6CAP C92 184 1.938 3.480 -0.714 - 6CAP C93 185 1.808 3.459 -0.509 - 6CAP O10 186 1.732 3.585 -0.707 - 6CAP C94 187 1.609 3.633 -0.664 - 6CAP O11 188 1.535 3.584 -0.575 - 6CAP H80 189 1.698 3.362 -0.822 - 6CAP H81 190 1.640 3.312 -0.663 - 6CAP H82 191 1.796 3.257 -0.719 - 6CAP H83 192 1.981 3.569 -0.667 - 6CAP H84 193 1.926 3.491 -0.822 - 6CAP H85 194 2.000 3.393 -0.693 - 6CAP H86 195 1.709 3.425 -0.475 - 6CAP H87 196 1.881 3.385 -0.475 - 6CAP H88 197 1.830 3.555 -0.461 - 4.35259 4.35259 4.35259 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140000.0 - 197 - 1TET C1 1 1.615 2.607 0.217 - 1TET O1 2 1.677 2.684 0.139 - 1TET C2 3 1.462 2.615 0.211 - 1TET C3 4 1.404 2.732 0.168 - 1TET C4 5 1.269 2.742 0.151 - 1TET C5 6 1.181 2.640 0.182 - 1TET C6 7 1.037 2.658 0.157 - 1TET C7 8 0.965 2.778 0.186 - 1TET C8 9 0.822 2.775 0.155 - 1TET C9 10 0.764 2.671 0.081 - 1TET O2 11 0.631 2.678 0.040 - 1TET C10 12 0.545 2.772 0.101 - 1TET C11 13 0.838 2.559 0.048 - 1TET C12 14 0.968 2.554 0.092 - 1TET C13 15 1.018 2.906 0.231 - 1TET C14 16 0.983 3.031 0.161 - 1TET C15 17 1.038 3.151 0.209 - 1TET C16 18 1.110 3.161 0.328 - 1TET C17 19 1.132 3.040 0.402 - 1TET C18 20 1.094 2.917 0.346 - 1TET C19 21 1.197 3.059 0.537 - 1TET N1 22 1.335 3.005 0.520 - 1TET C20 23 1.114 3.003 0.649 - 1TET C21 24 1.231 2.524 0.236 - 1TET C22 25 1.366 2.512 0.249 - 1TET H1 26 1.467 2.814 0.134 - 1TET H2 27 1.229 2.834 0.108 - 1TET H3 28 0.762 2.861 0.180 - 1TET H4 29 0.576 2.873 0.073 - 1TET H5 30 0.545 2.762 0.211 - 1TET H6 31 0.445 2.753 0.065 - 1TET H7 32 0.794 2.474 -0.003 - 1TET H8 33 1.034 2.476 0.057 - 1TET H9 34 0.931 3.039 0.067 - 1TET H10 35 1.021 3.245 0.156 - 1TET H11 36 1.141 3.259 0.364 - 1TET H12 37 1.108 2.829 0.408 - 1TET H13 38 1.213 3.164 0.561 - 1TET H14 39 1.351 2.930 0.453 - 1TET H15 40 1.169 3.020 0.741 - 1TET H16 41 1.094 2.898 0.629 - 1TET H17 42 1.018 3.054 0.657 - 1TET H18 43 1.164 2.449 0.275 - 1TET H19 44 1.395 2.412 0.282 - 2TET C23 45 1.440 3.039 0.601 - 2TET O3 46 1.409 3.119 0.693 - 2TET C24 47 1.576 2.987 0.583 - 2TET C25 48 1.610 2.901 0.475 - 2TET C26 49 1.731 2.838 0.487 - 2TET C27 50 1.830 2.851 0.581 - 2TET C28 51 1.965 2.803 0.570 - 2TET C29 52 2.049 2.819 0.457 - 2TET C30 53 2.173 2.754 0.462 - 2TET C31 54 2.218 2.683 0.573 - 2TET O4 55 2.341 2.618 0.560 - 2TET C32 56 2.432 2.614 0.672 - 2TET C33 57 2.134 2.664 0.684 - 2TET C34 58 2.004 2.719 0.684 - 2TET C35 59 2.011 2.889 0.339 - 2TET C36 60 1.991 3.027 0.343 - 2TET C37 61 1.972 3.087 0.223 - 2TET C38 62 1.971 3.018 0.102 - 2TET C39 63 1.978 2.882 0.094 - 2TET C40 64 2.005 2.818 0.222 - 2TET C41 65 1.973 2.811 -0.039 - 2TET N2 66 1.830 2.798 -0.071 - 2TET C42 67 2.045 2.673 -0.034 - 2TET C43 68 1.799 2.943 0.686 - 2TET C44 69 1.673 3.008 0.685 - 2TET H20 70 1.544 2.864 0.397 - 2TET H21 71 1.750 2.766 0.408 - 2TET H22 72 2.242 2.759 0.378 - 2TET H23 73 2.409 2.700 0.738 - 2TET H24 74 2.535 2.631 0.638 - 2TET H25 75 2.428 2.517 0.721 - 2TET H26 76 2.176 2.623 0.775 - 2TET H27 77 1.949 2.721 0.778 - 2TET H28 78 2.004 3.084 0.433 - 2TET H29 79 1.944 3.192 0.225 - 2TET H30 80 1.953 3.068 0.008 - 2TET H31 81 2.016 2.711 0.233 - 2TET H32 82 2.031 2.870 -0.110 - 2TET H33 83 1.773 2.735 -0.015 - 2TET H34 84 1.987 2.602 0.025 - 2TET H35 85 2.138 2.686 0.021 - 2TET H36 86 2.066 2.631 -0.134 - 2TET H37 87 1.878 2.964 0.759 - 2TET H38 88 1.651 3.083 0.759 - 3TET C45 89 1.759 2.859 -0.178 - 3TET O5 90 1.833 2.915 -0.251 - 3TET C46 91 1.618 2.852 -0.211 - 3TET C47 92 1.558 2.942 -0.300 - 3TET C48 93 1.423 2.940 -0.327 - 3TET C49 94 1.338 2.841 -0.275 - 3TET C50 95 1.199 2.839 -0.314 - 3TET C51 96 1.149 2.824 -0.447 - 3TET C52 97 1.011 2.818 -0.469 - 3TET C53 98 0.921 2.830 -0.366 - 3TET O6 99 0.787 2.823 -0.398 - 3TET C54 100 0.699 2.765 -0.301 - 3TET C55 101 0.972 2.851 -0.237 - 3TET C56 102 1.108 2.855 -0.207 - 3TET C57 103 1.241 2.815 -0.555 - 3TET C58 104 1.354 2.727 -0.556 - 3TET C59 105 1.448 2.719 -0.660 - 3TET C60 106 1.428 2.799 -0.773 - 3TET C61 107 1.322 2.890 -0.774 - 3TET C62 108 1.229 2.894 -0.672 - 3TET C63 109 1.314 2.973 -0.900 - 3TET N3 110 1.385 3.099 -0.868 - 3TET C64 111 1.173 2.996 -0.954 - 3TET C65 112 1.401 2.757 -0.184 - 3TET C66 113 1.533 2.756 -0.154 - 3TET H39 114 1.619 3.016 -0.353 - 3TET H40 115 1.389 3.006 -0.405 - 3TET H41 116 0.981 2.807 -0.572 - 3TET H42 117 0.596 2.768 -0.339 - 3TET H43 118 0.705 2.828 -0.211 - 3TET H44 119 0.727 2.662 -0.282 - 3TET H45 120 0.906 2.874 -0.154 - 3TET H46 121 1.147 2.873 -0.108 - 3TET H47 122 1.382 2.656 -0.479 - 3TET H48 123 1.531 2.650 -0.651 - 3TET H49 124 1.502 2.797 -0.853 - 3TET H50 125 1.145 2.962 -0.682 - 3TET H51 126 1.370 2.914 -0.973 - 3TET H52 127 1.349 3.159 -0.794 - 3TET H53 128 1.113 2.903 -0.950 - 3TET H54 129 1.175 3.024 -1.060 - 3TET H55 130 1.122 3.074 -0.899 - 3TET H56 131 1.336 2.685 -0.134 - 3TET H57 132 1.566 2.676 -0.088 - 4TET C67 133 1.504 3.148 -0.917 - 4TET O7 134 1.541 3.098 -1.022 - 4TET C68 135 1.585 3.236 -0.832 - 4TET C69 136 1.681 3.317 -0.890 - 4TET C70 137 1.759 3.399 -0.805 - 4TET C71 138 1.738 3.414 -0.668 - 4TET C72 139 1.816 3.515 -0.600 - 4TET C73 140 1.762 3.606 -0.505 - 4TET C74 141 1.852 3.699 -0.450 - 4TET C75 142 1.991 3.702 -0.470 - 4TET O8 143 2.067 3.799 -0.407 - 4TET C76 144 2.204 3.822 -0.442 - 4TET C77 145 2.040 3.607 -0.567 - 4TET C78 146 1.957 3.517 -0.629 - 4TET C79 147 1.622 3.616 -0.464 - 4TET C80 148 1.575 3.624 -0.328 - 4TET C81 149 1.441 3.650 -0.297 - 4TET C82 150 1.348 3.648 -0.402 - 4TET C83 151 1.384 3.635 -0.535 - 4TET C84 152 1.523 3.619 -0.567 - 4TET C85 153 1.276 3.621 -0.646 - 4TET N4 154 1.265 3.484 -0.689 - 4TET C86 155 1.306 3.708 -0.772 - 4TET C87 156 1.642 3.324 -0.615 - 4TET C88 157 1.568 3.232 -0.698 - 4TET H58 158 1.705 3.321 -0.996 - 4TET H59 159 1.828 3.460 -0.863 - 4TET H60 160 1.815 3.775 -0.382 - 4TET H61 161 2.226 3.851 -0.545 - 4TET H62 162 2.263 3.732 -0.427 - 4TET H63 163 2.246 3.891 -0.369 - 4TET H64 164 2.144 3.599 -0.595 - 4TET H65 165 2.003 3.444 -0.694 - 4TET H66 166 1.645 3.619 -0.245 - 4TET H67 167 1.402 3.670 -0.198 - 4TET H68 168 1.245 3.641 -0.368 - 4TET H69 169 1.558 3.613 -0.670 - 4TET H70 170 1.178 3.645 -0.607 - 4TET H71 171 1.317 3.453 -0.771 - 4TET H72 172 1.323 3.811 -0.738 - 4TET H73 173 1.223 3.704 -0.842 - 4TET H74 174 1.399 3.670 -0.816 - 4TET H75 175 1.627 3.327 -0.508 - 4TET H76 176 1.486 3.177 -0.653 - 5CAP C89 177 1.805 2.473 0.271 - 5CAP O9 178 1.667 2.514 0.294 - 5CAP H77 179 1.852 2.531 0.191 - 5CAP H78 180 1.801 2.367 0.243 - 5CAP H79 181 1.857 2.491 0.365 - 6CAP C90 182 1.111 3.186 -0.414 - 6CAP C91 183 1.198 3.310 -0.385 - 6CAP C92 184 1.342 3.270 -0.358 - 6CAP C93 185 1.144 3.388 -0.262 - 6CAP O10 186 1.190 3.400 -0.497 - 6CAP C94 187 1.239 3.373 -0.615 - 6CAP O11 188 1.250 3.265 -0.668 - 6CAP H80 189 1.159 3.118 -0.484 - 6CAP H81 190 1.017 3.217 -0.460 - 6CAP H82 191 1.085 3.126 -0.327 - 6CAP H83 192 1.397 3.233 -0.445 - 6CAP H84 193 1.344 3.196 -0.277 - 6CAP H85 194 1.392 3.362 -0.325 - 6CAP H86 195 1.150 3.329 -0.171 - 6CAP H87 196 1.195 3.483 -0.241 - 6CAP H88 197 1.041 3.419 -0.282 - 4.36699 4.36699 4.36699 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142000.0 - 197 - 1TET C1 1 0.755 3.245 0.224 - 1TET O1 2 0.691 3.255 0.125 - 1TET C2 3 0.796 3.115 0.271 - 1TET C3 4 0.774 3.007 0.178 - 1TET C4 5 0.812 2.877 0.222 - 1TET C5 6 0.877 2.851 0.349 - 1TET C6 7 0.918 2.720 0.390 - 1TET C7 8 1.047 2.691 0.441 - 1TET C8 9 1.067 2.559 0.490 - 1TET C9 10 0.956 2.468 0.504 - 1TET O2 11 0.983 2.343 0.562 - 1TET C10 12 0.874 2.253 0.587 - 1TET C11 13 0.834 2.507 0.454 - 1TET C12 14 0.809 2.628 0.401 - 1TET C13 15 1.149 2.793 0.452 - 1TET C14 16 1.221 2.802 0.574 - 1TET C15 17 1.316 2.904 0.588 - 1TET C16 18 1.349 2.996 0.487 - 1TET C17 19 1.285 2.975 0.363 - 1TET C18 20 1.187 2.875 0.346 - 1TET C19 21 1.320 3.062 0.245 - 1TET N1 22 1.445 3.012 0.192 - 1TET C20 23 1.339 3.213 0.275 - 1TET C21 24 0.895 2.964 0.429 - 1TET C22 25 0.859 3.095 0.389 - 1TET H1 26 0.726 3.006 0.081 - 1TET H2 27 0.802 2.793 0.154 - 1TET H3 28 1.152 2.521 0.544 - 1TET H4 29 0.808 2.290 0.666 - 1TET H5 30 0.913 2.155 0.614 - 1TET H6 31 0.811 2.243 0.498 - 1TET H7 32 0.742 2.450 0.462 - 1TET H8 33 0.710 2.654 0.367 - 1TET H9 34 1.201 2.733 0.656 - 1TET H10 35 1.365 2.924 0.684 - 1TET H11 36 1.412 3.080 0.509 - 1TET H12 37 1.129 2.859 0.256 - 1TET H13 38 1.238 3.057 0.172 - 1TET H14 39 1.528 3.015 0.249 - 1TET H15 40 1.344 3.266 0.179 - 1TET H16 41 1.432 3.234 0.328 - 1TET H17 42 1.260 3.260 0.335 - 1TET H18 43 0.945 2.964 0.525 - 1TET H19 44 0.874 3.178 0.458 - 2TET C23 45 1.468 2.946 0.072 - 2TET O3 46 1.380 2.923 -0.006 - 2TET C24 47 1.603 2.901 0.046 - 2TET C25 48 1.624 2.769 -0.003 - 2TET C26 49 1.754 2.723 -0.012 - 2TET C27 50 1.866 2.793 0.024 - 2TET C28 51 1.998 2.725 0.034 - 2TET C29 52 2.114 2.781 -0.022 - 2TET C30 53 2.238 2.712 -0.007 - 2TET C31 54 2.251 2.599 0.066 - 2TET O4 55 2.374 2.547 0.071 - 2TET C32 56 2.410 2.459 0.179 - 2TET C33 57 2.134 2.545 0.117 - 2TET C34 58 2.012 2.606 0.105 - 2TET C35 59 2.110 2.920 -0.093 - 2TET C36 60 2.158 3.034 -0.025 - 2TET C37 61 2.141 3.159 -0.081 - 2TET C38 62 2.091 3.174 -0.210 - 2TET C39 63 2.034 3.064 -0.271 - 2TET C40 64 2.046 2.938 -0.218 - 2TET C41 65 1.950 3.090 -0.398 - 2TET N2 66 1.831 3.001 -0.412 - 2TET C42 67 2.046 3.080 -0.510 - 2TET C43 68 1.849 2.927 0.063 - 2TET C44 69 1.716 2.978 0.080 - 2TET H20 70 1.542 2.707 -0.038 - 2TET H21 71 1.774 2.624 -0.052 - 2TET H22 72 2.329 2.750 -0.052 - 2TET H23 73 2.516 2.477 0.200 - 2TET H24 74 2.402 2.351 0.164 - 2TET H25 75 2.350 2.490 0.264 - 2TET H26 76 2.132 2.456 0.178 - 2TET H27 77 1.930 2.557 0.157 - 2TET H28 78 2.209 3.023 0.070 - 2TET H29 79 2.178 3.249 -0.032 - 2TET H30 80 2.081 3.275 -0.247 - 2TET H31 81 1.991 2.853 -0.259 - 2TET H32 82 1.912 3.193 -0.400 - 2TET H33 83 1.851 2.902 -0.397 - 2TET H34 84 1.978 3.082 -0.597 - 2TET H35 85 2.104 2.990 -0.495 - 2TET H36 86 2.110 3.169 -0.501 - 2TET H37 87 1.932 2.990 0.093 - 2TET H38 88 1.704 3.078 0.120 - 3TET C45 89 1.700 3.030 -0.452 - 3TET O5 90 1.675 3.145 -0.490 - 3TET C46 91 1.593 2.930 -0.432 - 3TET C47 92 1.610 2.818 -0.349 - 3TET C48 93 1.510 2.725 -0.341 - 3TET C49 94 1.393 2.732 -0.415 - 3TET C50 95 1.297 2.616 -0.415 - 3TET C51 96 1.156 2.628 -0.401 - 3TET C52 97 1.076 2.517 -0.377 - 3TET C53 98 1.131 2.388 -0.383 - 3TET O6 99 1.049 2.277 -0.375 - 3TET C54 100 0.917 2.297 -0.317 - 3TET C55 101 1.261 2.373 -0.413 - 3TET C56 102 1.347 2.484 -0.424 - 3TET C57 103 1.092 2.755 -0.406 - 3TET C58 104 0.989 2.777 -0.498 - 3TET C59 105 0.925 2.898 -0.503 - 3TET C60 106 0.957 3.008 -0.412 - 3TET C61 107 1.056 2.984 -0.311 - 3TET C62 108 1.121 2.854 -0.314 - 3TET C63 109 1.086 3.081 -0.206 - 3TET N3 110 1.224 3.125 -0.201 - 3TET C64 111 1.042 3.028 -0.069 - 3TET C65 112 1.373 2.840 -0.501 - 3TET C66 113 1.476 2.940 -0.511 - 3TET H39 114 1.703 2.809 -0.294 - 3TET H40 115 1.521 2.636 -0.279 - 3TET H41 116 0.968 2.529 -0.363 - 3TET H42 117 0.849 2.338 -0.391 - 3TET H43 118 0.909 2.359 -0.227 - 3TET H44 119 0.871 2.203 -0.287 - 3TET H45 120 1.292 2.269 -0.412 - 3TET H46 121 1.452 2.477 -0.447 - 3TET H47 122 0.959 2.702 -0.570 - 3TET H48 123 0.843 2.916 -0.571 - 3TET H49 124 0.899 3.099 -0.418 - 3TET H50 125 1.201 2.838 -0.243 - 3TET H51 126 1.015 3.160 -0.232 - 3TET H52 127 1.291 3.068 -0.148 - 3TET H53 128 1.029 3.102 0.009 - 3TET H54 129 1.111 2.949 -0.034 - 3TET H55 130 0.944 2.982 -0.084 - 3TET H56 131 1.290 2.841 -0.570 - 3TET H57 132 1.459 3.023 -0.579 - 4TET C67 133 1.268 3.244 -0.241 - 4TET O7 134 1.194 3.329 -0.294 - 4TET C68 135 1.412 3.282 -0.221 - 4TET C69 136 1.502 3.192 -0.179 - 4TET C70 137 1.634 3.226 -0.156 - 4TET C71 138 1.678 3.363 -0.163 - 4TET C72 139 1.811 3.407 -0.114 - 4TET C73 140 1.891 3.495 -0.185 - 4TET C74 141 2.008 3.533 -0.122 - 4TET C75 142 2.045 3.494 0.004 - 4TET O8 143 2.165 3.522 0.068 - 4TET C76 144 2.208 3.657 0.066 - 4TET C77 145 1.966 3.401 0.067 - 4TET C78 146 1.853 3.344 0.005 - 4TET C79 147 1.859 3.556 -0.323 - 4TET C80 148 1.890 3.692 -0.338 - 4TET C81 149 1.878 3.751 -0.462 - 4TET C82 150 1.838 3.680 -0.573 - 4TET C83 151 1.798 3.543 -0.560 - 4TET C84 152 1.814 3.478 -0.436 - 4TET C85 153 1.759 3.470 -0.673 - 4TET N4 154 1.643 3.385 -0.637 - 4TET C86 155 1.873 3.381 -0.720 - 4TET C87 156 1.579 3.449 -0.210 - 4TET C88 157 1.454 3.413 -0.243 - 4TET H58 158 1.480 3.088 -0.162 - 4TET H59 159 1.711 3.150 -0.142 - 4TET H60 160 2.090 3.587 -0.169 - 4TET H61 161 2.302 3.674 0.013 - 4TET H62 162 2.221 3.690 0.170 - 4TET H63 163 2.130 3.713 0.016 - 4TET H64 164 2.002 3.365 0.163 - 4TET H65 165 1.798 3.271 0.062 - 4TET H66 166 1.939 3.747 -0.258 - 4TET H67 167 1.920 3.850 -0.468 - 4TET H68 168 1.841 3.724 -0.672 - 4TET H69 169 1.791 3.375 -0.415 - 4TET H70 170 1.738 3.533 -0.760 - 4TET H71 171 1.650 3.300 -0.581 - 4TET H72 172 1.966 3.436 -0.709 - 4TET H73 173 1.858 3.356 -0.825 - 4TET H74 174 1.875 3.287 -0.665 - 4TET H75 175 1.599 3.557 -0.210 - 4TET H76 176 1.385 3.490 -0.274 - 5CAP C89 177 0.711 3.466 0.274 - 5CAP O9 178 0.772 3.344 0.309 - 5CAP H77 179 0.756 3.505 0.183 - 5CAP H78 180 0.718 3.541 0.355 - 5CAP H79 181 0.604 3.454 0.252 - 6CAP C90 182 1.228 3.466 -0.602 - 6CAP C91 183 1.284 3.344 -0.678 - 6CAP C92 184 1.265 3.373 -0.830 - 6CAP C93 185 1.197 3.219 -0.641 - 6CAP O10 186 1.421 3.319 -0.639 - 6CAP C94 187 1.516 3.417 -0.661 - 6CAP O11 188 1.499 3.532 -0.704 - 6CAP H80 189 1.122 3.442 -0.596 - 6CAP H81 190 1.245 3.559 -0.658 - 6CAP H82 191 1.278 3.478 -0.506 - 6CAP H83 192 1.309 3.467 -0.860 - 6CAP H84 193 1.158 3.377 -0.850 - 6CAP H85 194 1.308 3.291 -0.888 - 6CAP H86 195 1.095 3.252 -0.667 - 6CAP H87 196 1.230 3.131 -0.696 - 6CAP H88 197 1.204 3.194 -0.535 - 4.36218 4.36218 4.36218 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146000.0 - 197 - 1TET C1 1 0.784 3.516 0.379 - 1TET O1 2 0.762 3.457 0.276 - 1TET C2 3 0.868 3.446 0.480 - 1TET C3 4 0.921 3.508 0.596 - 1TET C4 5 0.989 3.442 0.693 - 1TET C5 6 1.023 3.305 0.672 - 1TET C6 7 1.110 3.244 0.777 - 1TET C7 8 1.230 3.169 0.744 - 1TET C8 9 1.299 3.105 0.853 - 1TET C9 10 1.257 3.107 0.982 - 1TET O2 11 1.317 3.048 1.092 - 1TET C10 12 1.452 2.994 1.078 - 1TET C11 13 1.137 3.170 1.006 - 1TET C12 14 1.060 3.241 0.911 - 1TET C13 15 1.282 3.146 0.604 - 1TET C14 16 1.288 3.257 0.511 - 1TET C15 17 1.346 3.238 0.380 - 1TET C16 18 1.382 3.115 0.337 - 1TET C17 19 1.371 3.003 0.420 - 1TET C18 20 1.328 3.018 0.559 - 1TET C19 21 1.406 2.861 0.369 - 1TET N1 22 1.526 2.864 0.282 - 1TET C20 23 1.290 2.800 0.295 - 1TET C21 24 0.970 3.234 0.566 - 1TET C22 25 0.893 3.309 0.470 - 1TET H1 26 0.905 3.615 0.609 - 1TET H2 27 1.028 3.491 0.782 - 1TET H3 28 1.390 3.049 0.831 - 1TET H4 29 1.448 2.906 1.012 - 1TET H5 30 1.494 2.962 1.174 - 1TET H6 31 1.520 3.065 1.031 - 1TET H7 32 1.091 3.165 1.105 - 1TET H8 33 0.969 3.296 0.932 - 1TET H9 34 1.253 3.357 0.530 - 1TET H10 35 1.348 3.327 0.316 - 1TET H11 36 1.420 3.095 0.238 - 1TET H12 37 1.298 2.936 0.624 - 1TET H13 38 1.432 2.796 0.453 - 1TET H14 39 1.512 2.916 0.194 - 1TET H15 40 1.274 2.851 0.199 - 1TET H16 41 1.195 2.819 0.343 - 1TET H17 42 1.309 2.694 0.274 - 1TET H18 43 0.975 3.126 0.567 - 1TET H19 44 0.845 3.254 0.389 - 2TET C23 45 1.651 2.823 0.309 - 2TET O3 46 1.664 2.779 0.417 - 2TET C24 47 1.759 2.832 0.218 - 2TET C25 48 1.891 2.830 0.275 - 2TET C26 49 2.003 2.829 0.196 - 2TET C27 50 1.990 2.836 0.060 - 2TET C28 51 2.115 2.834 -0.021 - 2TET C29 52 2.154 2.730 -0.106 - 2TET C30 53 2.289 2.722 -0.147 - 2TET C31 54 2.376 2.827 -0.129 - 2TET O4 55 2.499 2.814 -0.189 - 2TET C32 56 2.602 2.901 -0.157 - 2TET C33 57 2.329 2.935 -0.058 - 2TET C34 58 2.204 2.938 0.002 - 2TET C35 59 2.072 2.615 -0.141 - 2TET C36 60 2.041 2.521 -0.045 - 2TET C37 61 1.954 2.424 -0.076 - 2TET C38 62 1.907 2.410 -0.212 - 2TET C39 63 1.942 2.504 -0.315 - 2TET C40 64 2.031 2.596 -0.273 - 2TET C41 65 1.896 2.501 -0.459 - 2TET N2 66 1.846 2.637 -0.492 - 2TET C42 67 1.791 2.405 -0.508 - 2TET C43 68 1.860 2.837 -0.010 - 2TET C44 69 1.754 2.832 0.075 - 2TET H20 70 1.903 2.836 0.383 - 2TET H21 71 2.103 2.826 0.237 - 2TET H22 72 2.325 2.639 -0.207 - 2TET H23 73 2.620 2.922 -0.050 - 2TET H24 74 2.580 2.996 -0.209 - 2TET H25 75 2.696 2.856 -0.191 - 2TET H26 76 2.389 3.024 -0.047 - 2TET H27 77 2.162 3.021 0.057 - 2TET H28 78 2.090 2.526 0.052 - 2TET H29 79 1.911 2.353 -0.006 - 2TET H30 80 1.836 2.330 -0.231 - 2TET H31 81 2.080 2.656 -0.347 - 2TET H32 82 1.985 2.476 -0.519 - 2TET H33 83 1.810 2.688 -0.411 - 2TET H34 84 1.771 2.410 -0.615 - 2TET H35 85 1.700 2.426 -0.450 - 2TET H36 86 1.828 2.303 -0.493 - 2TET H37 87 1.852 2.831 -0.118 - 2TET H38 88 1.653 2.820 0.039 - 3TET C45 89 1.885 2.705 -0.603 - 3TET O5 90 1.945 2.644 -0.687 - 3TET C46 91 1.862 2.852 -0.602 - 3TET C47 92 1.927 2.937 -0.693 - 3TET C48 93 1.922 3.082 -0.680 - 3TET C49 94 1.824 3.136 -0.587 - 3TET C50 95 1.794 3.282 -0.585 - 3TET C51 96 1.758 3.355 -0.473 - 3TET C52 97 1.719 3.491 -0.481 - 3TET C53 98 1.718 3.553 -0.608 - 3TET O6 99 1.675 3.685 -0.611 - 3TET C54 100 1.605 3.721 -0.733 - 3TET C55 101 1.752 3.478 -0.723 - 3TET C56 102 1.797 3.347 -0.710 - 3TET C57 103 1.762 3.300 -0.335 - 3TET C58 104 1.881 3.246 -0.276 - 3TET C59 105 1.885 3.190 -0.151 - 3TET C60 106 1.766 3.186 -0.080 - 3TET C61 107 1.645 3.237 -0.131 - 3TET C62 108 1.643 3.297 -0.259 - 3TET C63 109 1.521 3.232 -0.038 - 3TET N3 110 1.428 3.149 -0.113 - 3TET C64 111 1.463 3.367 -0.024 - 3TET C65 112 1.749 3.045 -0.511 - 3TET C66 113 1.772 2.907 -0.514 - 3TET H39 114 1.993 2.893 -0.767 - 3TET H40 115 1.973 3.147 -0.749 - 3TET H41 116 1.696 3.551 -0.393 - 3TET H42 117 1.544 3.644 -0.782 - 3TET H43 118 1.680 3.753 -0.806 - 3TET H44 119 1.538 3.804 -0.706 - 3TET H45 120 1.739 3.523 -0.819 - 3TET H46 121 1.825 3.295 -0.801 - 3TET H47 122 1.973 3.253 -0.332 - 3TET H48 123 1.982 3.170 -0.107 - 3TET H49 124 1.770 3.156 0.024 - 3TET H50 125 1.551 3.341 -0.294 - 3TET H51 126 1.545 3.192 0.061 - 3TET H52 127 1.386 3.183 -0.200 - 3TET H53 128 1.539 3.436 0.015 - 3TET H54 129 1.383 3.369 0.050 - 3TET H55 130 1.442 3.413 -0.121 - 3TET H56 131 1.676 3.086 -0.443 - 3TET H57 132 1.715 2.845 -0.446 - 4TET C67 133 1.405 3.017 -0.084 - 4TET O7 134 1.447 2.967 0.020 - 4TET C68 135 1.337 2.929 -0.178 - 4TET C69 136 1.264 2.820 -0.126 - 4TET C70 137 1.194 2.734 -0.205 - 4TET C71 138 1.194 2.740 -0.343 - 4TET C72 139 1.130 2.635 -0.419 - 4TET C73 140 1.065 2.666 -0.539 - 4TET C74 141 1.021 2.561 -0.617 - 4TET C75 142 1.031 2.428 -0.580 - 4TET O8 143 0.994 2.335 -0.673 - 4TET C76 144 0.994 2.193 -0.647 - 4TET C77 145 1.092 2.396 -0.460 - 4TET C78 146 1.139 2.498 -0.378 - 4TET C79 147 1.035 2.803 -0.587 - 4TET C80 148 1.074 2.839 -0.714 - 4TET C81 149 1.045 2.962 -0.764 - 4TET C82 150 0.990 3.066 -0.684 - 4TET C83 151 0.964 3.033 -0.548 - 4TET C84 152 0.985 2.901 -0.502 - 4TET C85 153 0.928 3.149 -0.452 - 4TET N4 154 1.029 3.178 -0.358 - 4TET C86 155 0.794 3.125 -0.394 - 4TET C87 156 1.261 2.854 -0.399 - 4TET C88 157 1.334 2.945 -0.314 - 4TET H58 158 1.262 2.800 -0.019 - 4TET H59 159 1.148 2.646 -0.160 - 4TET H60 160 0.965 2.576 -0.709 - 4TET H61 161 0.935 2.146 -0.726 - 4TET H62 162 0.935 2.174 -0.557 - 4TET H63 163 1.094 2.149 -0.639 - 4TET H64 164 1.105 2.291 -0.436 - 4TET H65 165 1.200 2.475 -0.291 - 4TET H66 166 1.130 2.762 -0.766 - 4TET H67 167 1.073 2.979 -0.867 - 4TET H68 168 0.972 3.161 -0.733 - 4TET H69 169 0.955 2.879 -0.400 - 4TET H70 170 0.914 3.232 -0.522 - 4TET H71 171 1.060 3.102 -0.297 - 4TET H72 172 0.720 3.084 -0.465 - 4TET H73 173 0.757 3.217 -0.348 - 4TET H74 174 0.801 3.045 -0.320 - 4TET H75 175 1.270 2.867 -0.506 - 4TET H76 176 1.392 3.027 -0.354 - 5CAP C89 177 0.670 3.712 0.300 - 5CAP O9 178 0.735 3.642 0.408 - 5CAP H77 179 0.641 3.810 0.343 - 5CAP H78 180 0.579 3.662 0.265 - 5CAP H79 181 0.741 3.723 0.218 - 6CAP C90 182 1.332 3.489 -0.440 - 6CAP C91 183 1.273 3.385 -0.540 - 6CAP C92 184 1.363 3.266 -0.560 - 6CAP C93 185 1.263 3.460 -0.677 - 6CAP O10 186 1.138 3.352 -0.491 - 6CAP C94 187 1.134 3.256 -0.391 - 6CAP O11 188 1.213 3.253 -0.293 - 6CAP H80 189 1.261 3.565 -0.407 - 6CAP H81 190 1.421 3.522 -0.494 - 6CAP H82 191 1.360 3.438 -0.346 - 6CAP H83 192 1.393 3.218 -0.468 - 6CAP H84 193 1.461 3.293 -0.603 - 6CAP H85 194 1.322 3.189 -0.625 - 6CAP H86 195 1.213 3.401 -0.754 - 6CAP H87 196 1.206 3.552 -0.655 - 6CAP H88 197 1.364 3.487 -0.709 - 4.37224 4.37224 4.37224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148000.0 - 197 - 1TET C1 1 0.984 2.036 0.803 - 1TET O1 2 0.999 1.983 0.911 - 1TET C2 3 0.983 2.184 0.792 - 1TET C3 4 1.045 2.264 0.895 - 1TET C4 5 1.040 2.402 0.894 - 1TET C5 6 0.988 2.465 0.780 - 1TET C6 7 0.982 2.611 0.765 - 1TET C7 8 1.081 2.708 0.804 - 1TET C8 9 1.054 2.845 0.794 - 1TET C9 10 0.935 2.893 0.735 - 1TET O2 11 0.917 3.025 0.734 - 1TET C10 12 0.778 3.070 0.757 - 1TET C11 13 0.845 2.798 0.692 - 1TET C12 14 0.868 2.664 0.704 - 1TET C13 15 1.209 2.671 0.868 - 1TET C14 16 1.228 2.713 0.999 - 1TET C15 17 1.341 2.676 1.072 - 1TET C16 18 1.447 2.609 1.004 - 1TET C17 19 1.432 2.572 0.875 - 1TET C18 20 1.310 2.599 0.807 - 1TET C19 21 1.542 2.501 0.792 - 1TET N1 22 1.592 2.595 0.691 - 1TET C20 23 1.493 2.370 0.724 - 1TET C21 24 0.935 2.383 0.672 - 1TET C22 25 0.941 2.246 0.676 - 1TET H1 26 1.089 2.221 0.985 - 1TET H2 27 1.086 2.450 0.981 - 1TET H3 28 1.124 2.914 0.840 - 1TET H4 29 0.736 3.010 0.838 - 1TET H5 30 0.726 3.039 0.666 - 1TET H6 31 0.763 3.177 0.767 - 1TET H7 32 0.747 2.826 0.655 - 1TET H8 33 0.784 2.599 0.678 - 1TET H9 34 1.151 2.763 1.057 - 1TET H10 35 1.357 2.703 1.176 - 1TET H11 36 1.543 2.585 1.049 - 1TET H12 37 1.291 2.557 0.710 - 1TET H13 38 1.621 2.473 0.863 - 1TET H14 39 1.561 2.693 0.700 - 1TET H15 40 1.417 2.394 0.647 - 1TET H16 41 1.447 2.306 0.799 - 1TET H17 42 1.575 2.316 0.675 - 1TET H18 43 0.899 2.426 0.580 - 1TET H19 44 0.903 2.195 0.588 - 2TET C23 45 1.699 2.583 0.608 - 2TET O3 46 1.771 2.482 0.619 - 2TET C24 47 1.753 2.692 0.526 - 2TET C25 48 1.672 2.806 0.495 - 2TET C26 49 1.727 2.903 0.410 - 2TET C27 50 1.860 2.898 0.361 - 2TET C28 51 1.918 3.000 0.271 - 2TET C29 52 1.851 3.056 0.160 - 2TET C30 53 1.912 3.152 0.091 - 2TET C31 54 2.045 3.191 0.114 - 2TET O4 55 2.102 3.292 0.034 - 2TET C32 56 2.231 3.341 0.065 - 2TET C33 57 2.111 3.128 0.216 - 2TET C34 58 2.049 3.038 0.298 - 2TET C35 59 1.718 3.012 0.106 - 2TET C36 60 1.615 3.109 0.085 - 2TET C37 61 1.483 3.069 0.047 - 2TET C38 62 1.452 2.931 0.021 - 2TET C39 63 1.554 2.838 0.044 - 2TET C40 64 1.679 2.880 0.085 - 2TET C41 65 1.531 2.696 0.017 - 2TET N2 66 1.497 2.689 -0.128 - 2TET C42 67 1.434 2.626 0.103 - 2TET C43 68 1.942 2.783 0.396 - 2TET C44 69 1.886 2.682 0.476 - 2TET H20 70 1.568 2.815 0.524 - 2TET H21 71 1.670 2.993 0.386 - 2TET H22 72 1.868 3.199 0.004 - 2TET H23 73 2.304 3.261 0.077 - 2TET H24 74 2.222 3.412 0.148 - 2TET H25 75 2.265 3.401 -0.020 - 2TET H26 76 2.209 3.160 0.247 - 2TET H27 77 2.106 2.990 0.377 - 2TET H28 78 1.642 3.214 0.097 - 2TET H29 79 1.405 3.143 0.029 - 2TET H30 80 1.349 2.911 -0.009 - 2TET H31 81 1.760 2.810 0.104 - 2TET H32 82 1.624 2.641 0.035 - 2TET H33 83 1.475 2.776 -0.177 - 2TET H34 84 1.459 2.653 0.206 - 2TET H35 85 1.450 2.519 0.086 - 2TET H36 86 1.332 2.654 0.074 - 2TET H37 87 2.048 2.776 0.372 - 2TET H38 88 1.952 2.596 0.481 - 3TET C45 89 1.492 2.576 -0.207 - 3TET O5 90 1.535 2.470 -0.155 - 3TET C46 91 1.439 2.572 -0.344 - 3TET C47 92 1.445 2.452 -0.419 - 3TET C48 93 1.400 2.455 -0.555 - 3TET C49 94 1.351 2.573 -0.616 - 3TET C50 95 1.302 2.573 -0.762 - 3TET C51 96 1.324 2.678 -0.854 - 3TET C52 97 1.277 2.675 -0.986 - 3TET C53 98 1.187 2.573 -1.029 - 3TET O6 99 1.136 2.567 -1.159 - 3TET C54 100 1.144 2.442 -1.228 - 3TET C55 101 1.158 2.472 -0.937 - 3TET C56 102 1.214 2.476 -0.807 - 3TET C57 103 1.405 2.790 -0.819 - 3TET C58 104 1.531 2.778 -0.763 - 3TET C59 105 1.606 2.895 -0.726 - 3TET C60 106 1.562 3.026 -0.749 - 3TET C61 107 1.432 3.040 -0.795 - 3TET C62 108 1.358 2.925 -0.827 - 3TET C63 109 1.369 3.177 -0.815 - 3TET N3 110 1.464 3.286 -0.808 - 3TET C64 111 1.251 3.195 -0.711 - 3TET C65 112 1.340 2.689 -0.532 - 3TET C66 113 1.378 2.690 -0.398 - 3TET H39 114 1.497 2.364 -0.383 - 3TET H40 115 1.401 2.359 -0.605 - 3TET H41 116 1.302 2.756 -1.054 - 3TET H42 117 1.239 2.429 -1.281 - 3TET H43 118 1.069 2.436 -1.307 - 3TET H44 119 1.128 2.355 -1.164 - 3TET H45 120 1.084 2.397 -0.963 - 3TET H46 121 1.203 2.391 -0.740 - 3TET H47 122 1.565 2.675 -0.750 - 3TET H48 123 1.708 2.880 -0.690 - 3TET H49 124 1.624 3.107 -0.711 - 3TET H50 125 1.257 2.937 -0.865 - 3TET H51 126 1.321 3.186 -0.914 - 3TET H52 127 1.505 3.312 -0.719 - 3TET H53 128 1.188 3.107 -0.694 - 3TET H54 129 1.187 3.269 -0.760 - 3TET H55 130 1.288 3.226 -0.612 - 3TET H56 131 1.295 2.779 -0.572 - 3TET H57 132 1.386 2.782 -0.342 - 4TET C67 133 1.519 3.353 -0.918 - 4TET O7 134 1.492 3.310 -1.026 - 4TET C68 135 1.616 3.467 -0.898 - 4TET C69 136 1.657 3.536 -1.014 - 4TET C70 137 1.744 3.642 -0.991 - 4TET C71 138 1.800 3.672 -0.860 - 4TET C72 139 1.899 3.781 -0.842 - 4TET C73 140 1.893 3.883 -0.746 - 4TET C74 141 1.992 3.980 -0.750 - 4TET C75 142 2.100 3.974 -0.835 - 4TET O8 143 2.197 4.064 -0.829 - 4TET C76 144 2.324 4.002 -0.792 - 4TET C77 145 2.106 3.867 -0.927 - 4TET C78 146 2.007 3.777 -0.931 - 4TET C79 147 1.782 3.903 -0.651 - 4TET C80 148 1.814 3.936 -0.514 - 4TET C81 149 1.713 3.947 -0.417 - 4TET C82 150 1.583 3.925 -0.451 - 4TET C83 151 1.551 3.886 -0.579 - 4TET C84 152 1.647 3.880 -0.683 - 4TET C85 153 1.409 3.831 -0.601 - 4TET N4 154 1.419 3.685 -0.618 - 4TET C86 155 1.338 3.875 -0.724 - 4TET C87 156 1.766 3.592 -0.749 - 4TET C88 157 1.665 3.495 -0.768 - 4TET H58 158 1.621 3.517 -1.114 - 4TET H59 159 1.776 3.712 -1.068 - 4TET H60 160 1.989 4.064 -0.682 - 4TET H61 161 2.309 3.924 -0.717 - 4TET H62 162 2.400 4.066 -0.746 - 4TET H63 163 2.369 3.946 -0.875 - 4TET H64 164 2.196 3.877 -0.987 - 4TET H65 165 2.020 3.696 -1.002 - 4TET H66 166 1.914 3.957 -0.476 - 4TET H67 167 1.728 3.987 -0.317 - 4TET H68 168 1.503 3.938 -0.379 - 4TET H69 169 1.622 3.857 -0.786 - 4TET H70 170 1.345 3.862 -0.518 - 4TET H71 171 1.503 3.656 -0.668 - 4TET H72 172 1.232 3.849 -0.717 - 4TET H73 173 1.384 3.824 -0.808 - 4TET H74 174 1.344 3.983 -0.741 - 4TET H75 175 1.799 3.616 -0.649 - 4TET H76 176 1.626 3.448 -0.678 - 5CAP C89 177 0.964 1.825 0.689 - 5CAP O9 178 0.950 1.966 0.689 - 5CAP H77 179 0.940 1.788 0.589 - 5CAP H78 180 0.906 1.780 0.769 - 5CAP H79 181 1.067 1.797 0.710 - 6CAP C90 182 1.375 3.447 -0.261 - 6CAP C91 183 1.267 3.547 -0.317 - 6CAP C92 184 1.207 3.633 -0.210 - 6CAP C93 185 1.148 3.460 -0.374 - 6CAP O10 186 1.311 3.640 -0.416 - 6CAP C94 187 1.368 3.593 -0.529 - 6CAP O11 188 1.386 3.478 -0.559 - 6CAP H80 189 1.346 3.408 -0.163 - 6CAP H81 190 1.471 3.500 -0.257 - 6CAP H82 191 1.382 3.369 -0.336 - 6CAP H83 192 1.178 3.578 -0.120 - 6CAP H84 193 1.128 3.701 -0.242 - 6CAP H85 194 1.281 3.707 -0.176 - 6CAP H86 195 1.186 3.380 -0.439 - 6CAP H87 196 1.093 3.414 -0.291 - 6CAP H88 197 1.077 3.527 -0.425 - 4.34439 4.34439 4.34439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152000.0 - 197 - 1TET C1 1 1.695 3.230 0.539 - 1TET O1 2 1.679 3.280 0.653 - 1TET C2 3 1.573 3.200 0.457 - 1TET C3 4 1.581 3.093 0.369 - 1TET C4 5 1.473 3.066 0.281 - 1TET C5 6 1.360 3.151 0.272 - 1TET C6 7 1.254 3.123 0.174 - 1TET C7 8 1.192 2.997 0.165 - 1TET C8 9 1.080 2.979 0.086 - 1TET C9 10 1.026 3.083 0.012 - 1TET O2 11 0.906 3.055 -0.055 - 1TET C10 12 0.833 3.157 -0.123 - 1TET C11 13 1.087 3.211 0.010 - 1TET C12 14 1.201 3.229 0.093 - 1TET C13 15 1.225 2.873 0.231 - 1TET C14 16 1.240 2.873 0.373 - 1TET C15 17 1.283 2.755 0.436 - 1TET C16 18 1.304 2.634 0.364 - 1TET C17 19 1.284 2.633 0.228 - 1TET C18 20 1.236 2.748 0.164 - 1TET C19 21 1.305 2.501 0.159 - 1TET N1 22 1.453 2.509 0.135 - 1TET C20 23 1.239 2.484 0.027 - 1TET C21 24 1.359 3.262 0.362 - 1TET C22 25 1.453 3.279 0.461 - 1TET H1 26 1.671 3.029 0.366 - 1TET H2 27 1.475 2.982 0.213 - 1TET H3 28 1.018 2.892 0.086 - 1TET H4 29 0.895 3.204 -0.200 - 1TET H5 30 0.794 3.228 -0.051 - 1TET H6 31 0.751 3.102 -0.172 - 1TET H7 32 1.049 3.297 -0.045 - 1TET H8 33 1.245 3.328 0.100 - 1TET H9 34 1.218 2.968 0.420 - 1TET H10 35 1.305 2.739 0.540 - 1TET H11 36 1.344 2.544 0.411 - 1TET H12 37 1.216 2.744 0.057 - 1TET H13 38 1.281 2.418 0.226 - 1TET H14 39 1.492 2.593 0.095 - 1TET H15 40 1.279 2.394 -0.020 - 1TET H16 41 1.262 2.567 -0.041 - 1TET H17 42 1.131 2.471 0.036 - 1TET H18 43 1.275 3.331 0.362 - 1TET H19 44 1.455 3.358 0.535 - 2TET C23 45 1.548 2.421 0.177 - 2TET O3 46 1.503 2.317 0.231 - 2TET C24 47 1.692 2.441 0.152 - 2TET C25 48 1.737 2.480 0.029 - 2TET C26 49 1.881 2.492 0.005 - 2TET C27 50 1.977 2.476 0.109 - 2TET C28 51 2.120 2.510 0.087 - 2TET C29 52 2.170 2.620 0.013 - 2TET C30 53 2.312 2.632 0.002 - 2TET C31 54 2.401 2.551 0.059 - 2TET O4 55 2.532 2.572 0.022 - 2TET C32 56 2.639 2.478 0.061 - 2TET C33 57 2.352 2.444 0.129 - 2TET C34 58 2.213 2.424 0.139 - 2TET C35 59 2.087 2.717 -0.055 - 2TET C36 60 2.101 2.736 -0.193 - 2TET C37 61 2.021 2.817 -0.269 - 2TET C38 62 1.923 2.885 -0.205 - 2TET C39 63 1.903 2.866 -0.066 - 2TET C40 64 1.988 2.785 0.006 - 2TET C41 65 1.794 2.938 0.008 - 2TET N2 66 1.669 2.940 -0.071 - 2TET C42 67 1.839 3.079 0.044 - 2TET C43 68 1.925 2.446 0.238 - 2TET C44 69 1.787 2.425 0.262 - 2TET H20 70 1.662 2.494 -0.049 - 2TET H21 71 1.899 2.524 -0.097 - 2TET H22 72 2.348 2.716 -0.056 - 2TET H23 73 2.623 2.449 0.165 - 2TET H24 74 2.738 2.522 0.046 - 2TET H25 75 2.628 2.386 0.003 - 2TET H26 76 2.414 2.375 0.187 - 2TET H27 77 2.181 2.336 0.197 - 2TET H28 78 2.179 2.687 -0.252 - 2TET H29 79 2.028 2.829 -0.377 - 2TET H30 80 1.858 2.947 -0.265 - 2TET H31 81 1.981 2.773 0.114 - 2TET H32 82 1.777 2.888 0.105 - 2TET H33 83 1.658 3.018 -0.135 - 2TET H34 84 1.865 3.135 -0.047 - 2TET H35 85 1.918 3.080 0.120 - 2TET H36 86 1.749 3.123 0.087 - 2TET H37 87 1.991 2.437 0.325 - 2TET H38 88 1.756 2.400 0.364 - 3TET C45 89 1.565 2.849 -0.056 - 3TET O5 90 1.590 2.750 0.018 - 3TET C46 91 1.449 2.843 -0.151 - 3TET C47 92 1.371 2.956 -0.161 - 3TET C48 93 1.264 2.957 -0.248 - 3TET C49 94 1.223 2.846 -0.322 - 3TET C50 95 1.107 2.853 -0.410 - 3TET C51 96 1.116 2.849 -0.552 - 3TET C52 97 0.999 2.868 -0.626 - 3TET C53 98 0.875 2.889 -0.559 - 3TET O6 99 0.766 2.892 -0.644 - 3TET C54 100 0.637 2.917 -0.590 - 3TET C55 101 0.866 2.894 -0.420 - 3TET C56 102 0.983 2.874 -0.345 - 3TET C57 103 1.246 2.826 -0.623 - 3TET C58 104 1.263 2.722 -0.714 - 3TET C59 105 1.390 2.710 -0.769 - 3TET C60 106 1.498 2.796 -0.747 - 3TET C61 107 1.482 2.898 -0.654 - 3TET C62 108 1.356 2.915 -0.595 - 3TET C63 109 1.595 2.999 -0.640 - 3TET N3 110 1.568 3.088 -0.526 - 3TET C64 111 1.623 3.088 -0.765 - 3TET C65 112 1.300 2.729 -0.306 - 3TET C66 113 1.409 2.726 -0.228 - 3TET H39 114 1.384 3.035 -0.089 - 3TET H40 115 1.208 3.049 -0.257 - 3TET H41 116 1.000 2.856 -0.734 - 3TET H42 117 0.634 3.014 -0.541 - 3TET H43 118 0.611 2.845 -0.511 - 3TET H44 119 0.569 2.919 -0.676 - 3TET H45 120 0.770 2.902 -0.371 - 3TET H46 121 0.988 2.873 -0.237 - 3TET H47 122 1.190 2.643 -0.723 - 3TET H48 123 1.410 2.631 -0.842 - 3TET H49 124 1.584 2.775 -0.808 - 3TET H50 125 1.344 3.001 -0.530 - 3TET H51 126 1.686 2.942 -0.627 - 3TET H52 127 1.485 3.146 -0.521 - 3TET H53 128 1.709 3.151 -0.744 - 3TET H54 129 1.532 3.143 -0.792 - 3TET H55 130 1.646 3.031 -0.856 - 3TET H56 131 1.285 2.641 -0.368 - 3TET H57 132 1.482 2.646 -0.226 - 4TET C67 133 1.659 3.128 -0.432 - 4TET O7 134 1.772 3.083 -0.442 - 4TET C68 135 1.628 3.223 -0.326 - 4TET C69 136 1.724 3.308 -0.266 - 4TET C70 137 1.687 3.379 -0.147 - 4TET C71 138 1.559 3.373 -0.089 - 4TET C72 139 1.525 3.453 0.024 - 4TET C73 140 1.420 3.550 0.028 - 4TET C74 141 1.393 3.618 0.152 - 4TET C75 142 1.474 3.591 0.260 - 4TET O8 143 1.440 3.655 0.372 - 4TET C76 144 1.535 3.680 0.473 - 4TET C77 145 1.583 3.504 0.257 - 4TET C78 146 1.608 3.431 0.138 - 4TET C79 147 1.328 3.587 -0.081 - 4TET C80 148 1.188 3.604 -0.064 - 4TET C81 149 1.094 3.609 -0.168 - 4TET C82 150 1.139 3.608 -0.302 - 4TET C83 151 1.273 3.591 -0.328 - 4TET C84 152 1.362 3.581 -0.220 - 4TET C85 153 1.317 3.596 -0.472 - 4TET N4 154 1.356 3.459 -0.500 - 4TET C86 155 1.424 3.701 -0.494 - 4TET C87 156 1.460 3.300 -0.162 - 4TET C88 157 1.495 3.228 -0.272 - 4TET H58 158 1.826 3.306 -0.303 - 4TET H59 159 1.751 3.448 -0.094 - 4TET H60 160 1.316 3.694 0.148 - 4TET H61 161 1.619 3.744 0.442 - 4TET H62 162 1.572 3.586 0.517 - 4TET H63 163 1.482 3.736 0.548 - 4TET H64 164 1.641 3.478 0.345 - 4TET H65 165 1.681 3.350 0.142 - 4TET H66 166 1.153 3.590 0.038 - 4TET H67 167 0.987 3.607 -0.156 - 4TET H68 168 1.064 3.602 -0.380 - 4TET H69 169 1.463 3.552 -0.249 - 4TET H70 170 1.238 3.625 -0.543 - 4TET H71 171 1.440 3.426 -0.452 - 4TET H72 172 1.442 3.702 -0.603 - 4TET H73 173 1.517 3.684 -0.440 - 4TET H74 174 1.381 3.796 -0.464 - 4TET H75 175 1.362 3.289 -0.118 - 4TET H76 176 1.424 3.158 -0.314 - 5CAP C89 177 1.920 3.201 0.589 - 5CAP O9 178 1.818 3.206 0.485 - 5CAP H77 179 1.935 3.295 0.643 - 5CAP H78 180 2.015 3.185 0.538 - 5CAP H79 181 1.891 3.121 0.658 - 6CAP C90 182 1.080 3.190 -0.724 - 6CAP C91 183 1.047 3.287 -0.612 - 6CAP C92 184 1.018 3.209 -0.481 - 6CAP C93 185 0.923 3.367 -0.652 - 6CAP O10 186 1.150 3.387 -0.600 - 6CAP C94 187 1.270 3.361 -0.548 - 6CAP O11 188 1.318 3.248 -0.536 - 6CAP H80 189 1.004 3.111 -0.725 - 6CAP H81 190 1.178 3.145 -0.706 - 6CAP H82 191 1.088 3.235 -0.824 - 6CAP H83 192 0.917 3.165 -0.488 - 6CAP H84 193 1.026 3.284 -0.403 - 6CAP H85 194 1.093 3.131 -0.465 - 6CAP H86 195 0.834 3.307 -0.668 - 6CAP H87 196 0.910 3.450 -0.581 - 6CAP H88 197 0.934 3.426 -0.744 - 4.36104 4.36104 4.36104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156000.0 - 197 - 1TET C1 1 1.775 3.231 0.526 - 1TET O1 2 1.782 3.346 0.567 - 1TET C2 3 1.665 3.196 0.437 - 1TET C3 4 1.634 3.066 0.406 - 1TET C4 5 1.533 3.028 0.321 - 1TET C5 6 1.450 3.124 0.260 - 1TET C6 7 1.341 3.085 0.166 - 1TET C7 8 1.249 2.974 0.174 - 1TET C8 9 1.148 2.971 0.079 - 1TET C9 10 1.131 3.057 -0.028 - 1TET O2 11 1.031 3.026 -0.119 - 1TET C10 12 0.996 3.120 -0.224 - 1TET C11 13 1.230 3.153 -0.043 - 1TET C12 14 1.331 3.167 0.053 - 1TET C13 15 1.251 2.879 0.290 - 1TET C14 16 1.220 2.932 0.416 - 1TET C15 17 1.213 2.852 0.531 - 1TET C16 18 1.228 2.714 0.520 - 1TET C17 19 1.273 2.665 0.391 - 1TET C18 20 1.280 2.743 0.277 - 1TET C19 21 1.301 2.518 0.387 - 1TET N1 22 1.436 2.497 0.337 - 1TET C20 23 1.198 2.456 0.295 - 1TET C21 24 1.474 3.263 0.293 - 1TET C22 25 1.576 3.299 0.381 - 1TET H1 26 1.690 2.990 0.457 - 1TET H2 27 1.497 2.925 0.309 - 1TET H3 28 1.079 2.889 0.066 - 1TET H4 29 1.071 3.114 -0.305 - 1TET H5 30 0.996 3.221 -0.183 - 1TET H6 31 0.900 3.087 -0.264 - 1TET H7 32 1.234 3.209 -0.135 - 1TET H8 33 1.413 3.237 0.039 - 1TET H9 34 1.192 3.037 0.423 - 1TET H10 35 1.182 2.894 0.626 - 1TET H11 36 1.217 2.654 0.610 - 1TET H12 37 1.307 2.708 0.178 - 1TET H13 38 1.290 2.474 0.486 - 1TET H14 39 1.461 2.545 0.251 - 1TET H15 40 1.218 2.501 0.198 - 1TET H16 41 1.098 2.477 0.332 - 1TET H17 42 1.215 2.347 0.292 - 1TET H18 43 1.406 3.333 0.246 - 1TET H19 44 1.577 3.405 0.406 - 2TET C23 45 1.545 2.444 0.413 - 2TET O3 46 1.518 2.419 0.528 - 2TET C24 47 1.684 2.434 0.361 - 2TET C25 48 1.711 2.394 0.231 - 2TET C26 49 1.840 2.378 0.191 - 2TET C27 50 1.948 2.406 0.269 - 2TET C28 51 2.084 2.401 0.219 - 2TET C29 52 2.123 2.472 0.108 - 2TET C30 53 2.256 2.464 0.060 - 2TET C31 54 2.351 2.376 0.118 - 2TET O4 55 2.473 2.371 0.063 - 2TET C32 56 2.588 2.351 0.153 - 2TET C33 57 2.307 2.298 0.223 - 2TET C34 58 2.175 2.315 0.274 - 2TET C35 59 2.034 2.569 0.045 - 2TET C36 60 2.034 2.562 -0.096 - 2TET C37 61 1.940 2.636 -0.169 - 2TET C38 62 1.854 2.724 -0.100 - 2TET C39 63 1.861 2.737 0.039 - 2TET C40 64 1.953 2.663 0.113 - 2TET C41 65 1.777 2.842 0.118 - 2TET N2 66 1.646 2.851 0.042 - 2TET C42 67 1.840 2.984 0.102 - 2TET C43 68 1.927 2.441 0.400 - 2TET C44 69 1.793 2.457 0.445 - 2TET H20 70 1.633 2.389 0.155 - 2TET H21 71 1.862 2.337 0.093 - 2TET H22 72 2.286 2.516 -0.031 - 2TET H23 73 2.677 2.397 0.109 - 2TET H24 74 2.595 2.244 0.176 - 2TET H25 75 2.577 2.398 0.251 - 2TET H26 76 2.377 2.231 0.271 - 2TET H27 77 2.147 2.254 0.359 - 2TET H28 78 2.101 2.493 -0.146 - 2TET H29 79 1.933 2.629 -0.278 - 2TET H30 80 1.786 2.785 -0.156 - 2TET H31 81 1.956 2.676 0.221 - 2TET H32 82 1.757 2.815 0.222 - 2TET H33 83 1.623 2.944 0.007 - 2TET H34 84 1.861 3.014 -0.002 - 2TET H35 85 1.931 2.994 0.162 - 2TET H36 86 1.765 3.056 0.134 - 2TET H37 87 2.015 2.456 0.463 - 2TET H38 88 1.775 2.484 0.548 - 3TET C45 89 1.553 2.754 0.017 - 3TET O5 90 1.559 2.646 0.073 - 3TET C46 91 1.447 2.783 -0.080 - 3TET C47 92 1.438 2.903 -0.153 - 3TET C48 93 1.351 2.917 -0.266 - 3TET C49 94 1.265 2.812 -0.291 - 3TET C50 95 1.171 2.825 -0.403 - 3TET C51 96 1.203 2.865 -0.535 - 3TET C52 97 1.104 2.886 -0.625 - 3TET C53 98 0.970 2.881 -0.596 - 3TET O6 99 0.880 2.904 -0.696 - 3TET C54 100 0.740 2.932 -0.664 - 3TET C55 101 0.935 2.848 -0.465 - 3TET C56 102 1.030 2.821 -0.373 - 3TET C57 103 1.348 2.880 -0.576 - 3TET C58 104 1.451 2.793 -0.535 - 3TET C59 105 1.587 2.816 -0.567 - 3TET C60 106 1.617 2.928 -0.646 - 3TET C61 107 1.520 3.012 -0.697 - 3TET C62 108 1.381 2.989 -0.661 - 3TET C63 109 1.558 3.122 -0.788 - 3TET N3 110 1.534 3.243 -0.714 - 3TET C64 111 1.467 3.122 -0.909 - 3TET C65 112 1.255 2.701 -0.206 - 3TET C66 113 1.343 2.690 -0.099 - 3TET H39 114 1.507 2.985 -0.138 - 3TET H40 115 1.346 3.005 -0.331 - 3TET H41 116 1.133 2.915 -0.725 - 3TET H42 117 0.732 3.030 -0.617 - 3TET H43 118 0.699 2.851 -0.605 - 3TET H44 119 0.685 2.946 -0.758 - 3TET H45 120 0.829 2.848 -0.438 - 3TET H46 121 0.997 2.801 -0.272 - 3TET H47 122 1.425 2.705 -0.476 - 3TET H48 123 1.666 2.747 -0.544 - 3TET H49 124 1.722 2.940 -0.670 - 3TET H50 125 1.310 3.055 -0.711 - 3TET H51 126 1.661 3.117 -0.822 - 3TET H52 127 1.436 3.266 -0.700 - 3TET H53 128 1.368 3.157 -0.880 - 3TET H54 129 1.473 3.022 -0.954 - 3TET H55 130 1.510 3.199 -0.974 - 3TET H56 131 1.177 2.630 -0.228 - 3TET H57 132 1.324 2.606 -0.034 - 4TET C67 133 1.630 3.300 -0.634 - 4TET O7 134 1.747 3.281 -0.660 - 4TET C68 135 1.599 3.376 -0.513 - 4TET C69 136 1.685 3.476 -0.451 - 4TET C70 137 1.662 3.525 -0.322 - 4TET C71 138 1.554 3.480 -0.253 - 4TET C72 139 1.528 3.538 -0.116 - 4TET C73 140 1.397 3.568 -0.071 - 4TET C74 141 1.376 3.594 0.063 - 4TET C75 142 1.480 3.597 0.149 - 4TET O8 143 1.465 3.628 0.279 - 4TET C76 144 1.433 3.767 0.285 - 4TET C77 145 1.607 3.570 0.111 - 4TET C78 146 1.633 3.543 -0.028 - 4TET C79 147 1.285 3.568 -0.165 - 4TET C80 148 1.160 3.517 -0.127 - 4TET C81 149 1.059 3.525 -0.222 - 4TET C82 150 1.068 3.584 -0.346 - 4TET C83 151 1.193 3.634 -0.390 - 4TET C84 152 1.300 3.626 -0.294 - 4TET C85 153 1.214 3.677 -0.533 - 4TET N4 154 1.272 3.565 -0.600 - 4TET C86 155 1.304 3.795 -0.543 - 4TET C87 156 1.474 3.375 -0.308 - 4TET C88 157 1.494 3.334 -0.442 - 4TET H58 158 1.769 3.513 -0.508 - 4TET H59 159 1.723 3.604 -0.279 - 4TET H60 160 1.274 3.621 0.084 - 4TET H61 161 1.492 3.832 0.221 - 4TET H62 162 1.444 3.809 0.385 - 4TET H63 163 1.329 3.784 0.256 - 4TET H64 164 1.692 3.576 0.178 - 4TET H65 165 1.736 3.512 -0.047 - 4TET H66 166 1.138 3.469 -0.032 - 4TET H67 167 0.965 3.486 -0.184 - 4TET H68 168 0.980 3.585 -0.411 - 4TET H69 169 1.396 3.658 -0.334 - 4TET H70 170 1.118 3.696 -0.582 - 4TET H71 171 1.373 3.564 -0.609 - 4TET H72 172 1.316 3.817 -0.649 - 4TET H73 173 1.404 3.784 -0.501 - 4TET H74 174 1.258 3.880 -0.492 - 4TET H75 175 1.391 3.328 -0.258 - 4TET H76 176 1.434 3.248 -0.469 - 5CAP C89 177 1.971 3.156 0.651 - 5CAP O9 178 1.860 3.135 0.556 - 5CAP H77 179 2.046 3.077 0.642 - 5CAP H78 180 1.939 3.165 0.755 - 5CAP H79 181 2.014 3.254 0.630 - 6CAP C90 182 1.034 3.302 -0.867 - 6CAP C91 183 0.995 3.355 -0.732 - 6CAP C92 184 1.000 3.237 -0.636 - 6CAP C93 185 0.844 3.392 -0.733 - 6CAP O10 186 1.069 3.474 -0.689 - 6CAP C94 187 1.201 3.467 -0.661 - 6CAP O11 188 1.277 3.373 -0.695 - 6CAP H80 189 1.046 3.389 -0.932 - 6CAP H81 190 0.956 3.235 -0.904 - 6CAP H82 191 1.126 3.241 -0.869 - 6CAP H83 192 1.105 3.211 -0.626 - 6CAP H84 193 0.945 3.157 -0.686 - 6CAP H85 194 0.954 3.252 -0.539 - 6CAP H86 195 0.832 3.496 -0.767 - 6CAP H87 196 0.780 3.330 -0.795 - 6CAP H88 197 0.809 3.390 -0.629 - 4.37651 4.37651 4.37651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160000.0 - 197 - 1TET C1 1 1.458 3.081 0.882 - 1TET O1 2 1.411 3.181 0.937 - 1TET C2 3 1.470 3.085 0.737 - 1TET C3 4 1.515 2.970 0.661 - 1TET C4 5 1.556 2.976 0.526 - 1TET C5 6 1.548 3.100 0.460 - 1TET C6 7 1.583 3.109 0.321 - 1TET C7 8 1.509 3.041 0.223 - 1TET C8 9 1.545 3.063 0.090 - 1TET C9 10 1.641 3.153 0.047 - 1TET O2 11 1.655 3.179 -0.086 - 1TET C10 12 1.712 3.307 -0.118 - 1TET C11 13 1.719 3.214 0.147 - 1TET C12 14 1.689 3.198 0.284 - 1TET C13 15 1.391 2.954 0.255 - 1TET C14 16 1.289 3.017 0.329 - 1TET C15 17 1.173 2.944 0.365 - 1TET C16 18 1.165 2.813 0.325 - 1TET C17 19 1.272 2.743 0.264 - 1TET C18 20 1.385 2.815 0.226 - 1TET C19 21 1.264 2.602 0.231 - 1TET N1 22 1.394 2.529 0.222 - 1TET C20 23 1.192 2.591 0.093 - 1TET C21 24 1.512 3.214 0.527 - 1TET C22 25 1.471 3.208 0.665 - 1TET H1 26 1.528 2.876 0.715 - 1TET H2 27 1.593 2.890 0.471 - 1TET H3 28 1.488 3.006 0.018 - 1TET H4 29 1.666 3.388 -0.063 - 1TET H5 30 1.711 3.328 -0.226 - 1TET H6 31 1.817 3.319 -0.090 - 1TET H7 32 1.807 3.274 0.125 - 1TET H8 33 1.743 3.251 0.361 - 1TET H9 34 1.293 3.121 0.360 - 1TET H10 35 1.083 2.982 0.412 - 1TET H11 36 1.080 2.750 0.349 - 1TET H12 37 1.476 2.770 0.187 - 1TET H13 38 1.197 2.560 0.307 - 1TET H14 39 1.449 2.544 0.138 - 1TET H15 40 1.238 2.651 0.013 - 1TET H16 41 1.088 2.624 0.097 - 1TET H17 42 1.197 2.487 0.062 - 1TET H18 43 1.506 3.308 0.474 - 1TET H19 44 1.442 3.303 0.709 - 2TET C23 45 1.467 2.488 0.332 - 2TET O3 46 1.412 2.493 0.442 - 2TET C24 47 1.609 2.450 0.322 - 2TET C25 48 1.664 2.378 0.217 - 2TET C26 49 1.802 2.346 0.203 - 2TET C27 50 1.894 2.385 0.305 - 2TET C28 51 2.040 2.372 0.289 - 2TET C29 52 2.106 2.417 0.174 - 2TET C30 53 2.243 2.411 0.168 - 2TET C31 54 2.319 2.344 0.268 - 2TET O4 55 2.454 2.333 0.260 - 2TET C32 56 2.504 2.200 0.252 - 2TET C33 57 2.251 2.301 0.384 - 2TET C34 58 2.111 2.318 0.398 - 2TET C35 59 2.036 2.480 0.062 - 2TET C36 60 2.034 2.408 -0.056 - 2TET C37 61 1.952 2.462 -0.161 - 2TET C38 62 1.882 2.584 -0.139 - 2TET C39 63 1.887 2.652 -0.020 - 2TET C40 64 1.965 2.596 0.079 - 2TET C41 65 1.805 2.772 0.012 - 2TET N2 66 1.694 2.797 -0.079 - 2TET C42 67 1.890 2.897 0.017 - 2TET C43 68 1.837 2.460 0.409 - 2TET C44 69 1.702 2.491 0.417 - 2TET H20 70 1.607 2.338 0.134 - 2TET H21 71 1.842 2.285 0.123 - 2TET H22 72 2.292 2.439 0.075 - 2TET H23 73 2.455 2.143 0.174 - 2TET H24 74 2.498 2.150 0.349 - 2TET H25 75 2.611 2.202 0.232 - 2TET H26 76 2.312 2.253 0.459 - 2TET H27 77 2.054 2.286 0.484 - 2TET H28 78 2.079 2.310 -0.064 - 2TET H29 79 1.943 2.407 -0.254 - 2TET H30 80 1.822 2.615 -0.224 - 2TET H31 81 1.966 2.640 0.178 - 2TET H32 82 1.760 2.758 0.110 - 2TET H33 83 1.696 2.871 -0.148 - 2TET H34 84 1.950 2.902 -0.075 - 2TET H35 85 1.960 2.884 0.099 - 2TET H36 86 1.819 2.979 0.031 - 2TET H37 87 1.906 2.497 0.485 - 2TET H38 88 1.659 2.562 0.489 - 3TET C45 89 1.579 2.716 -0.091 - 3TET O5 90 1.571 2.625 -0.005 - 3TET C46 91 1.472 2.732 -0.196 - 3TET C47 92 1.466 2.847 -0.276 - 3TET C48 93 1.372 2.863 -0.380 - 3TET C49 94 1.277 2.767 -0.408 - 3TET C50 95 1.184 2.771 -0.528 - 3TET C51 96 1.222 2.818 -0.656 - 3TET C52 97 1.128 2.831 -0.753 - 3TET C53 98 0.995 2.793 -0.737 - 3TET O6 99 0.914 2.824 -0.845 - 3TET C54 100 0.776 2.836 -0.820 - 3TET C55 101 0.954 2.750 -0.608 - 3TET C56 102 1.046 2.741 -0.509 - 3TET C57 103 1.363 2.860 -0.700 - 3TET C58 104 1.463 2.765 -0.711 - 3TET C59 105 1.592 2.803 -0.752 - 3TET C60 106 1.620 2.937 -0.784 - 3TET C61 107 1.517 3.034 -0.771 - 3TET C62 108 1.390 2.992 -0.723 - 3TET C63 109 1.547 3.182 -0.793 - 3TET N3 110 1.516 3.269 -0.682 - 3TET C64 111 1.468 3.231 -0.919 - 3TET C65 112 1.270 2.655 -0.318 - 3TET C66 113 1.372 2.635 -0.219 - 3TET H39 114 1.537 2.929 -0.263 - 3TET H40 115 1.364 2.950 -0.446 - 3TET H41 116 1.159 2.866 -0.852 - 3TET H42 117 0.732 2.748 -0.770 - 3TET H43 118 0.725 2.835 -0.916 - 3TET H44 119 0.764 2.924 -0.757 - 3TET H45 120 0.850 2.723 -0.589 - 3TET H46 121 1.013 2.709 -0.411 - 3TET H47 122 1.446 2.664 -0.677 - 3TET H48 123 1.678 2.737 -0.767 - 3TET H49 124 1.720 2.975 -0.802 - 3TET H50 125 1.325 3.078 -0.703 - 3TET H51 126 1.651 3.181 -0.824 - 3TET H52 127 1.418 3.276 -0.656 - 3TET H53 128 1.521 3.320 -0.953 - 3TET H54 129 1.362 3.253 -0.902 - 3TET H55 130 1.473 3.160 -1.003 - 3TET H56 131 1.203 2.571 -0.324 - 3TET H57 132 1.370 2.538 -0.171 - 4TET C67 133 1.601 3.364 -0.634 - 4TET O7 134 1.711 3.382 -0.685 - 4TET C68 135 1.568 3.426 -0.508 - 4TET C69 136 1.635 3.537 -0.468 - 4TET C70 137 1.616 3.605 -0.349 - 4TET C71 138 1.516 3.564 -0.262 - 4TET C72 139 1.490 3.634 -0.141 - 4TET C73 140 1.356 3.669 -0.102 - 4TET C74 141 1.341 3.749 0.013 - 4TET C75 142 1.444 3.804 0.088 - 4TET O8 143 1.442 3.883 0.200 - 4TET C76 144 1.318 3.938 0.240 - 4TET C77 145 1.571 3.762 0.052 - 4TET C78 146 1.597 3.687 -0.060 - 4TET C79 147 1.232 3.644 -0.182 - 4TET C80 148 1.113 3.600 -0.126 - 4TET C81 149 1.000 3.577 -0.213 - 4TET C82 150 1.015 3.606 -0.354 - 4TET C83 151 1.136 3.645 -0.410 - 4TET C84 152 1.240 3.673 -0.324 - 4TET C85 153 1.146 3.650 -0.559 - 4TET N4 154 1.224 3.535 -0.594 - 4TET C86 155 1.225 3.769 -0.622 - 4TET C87 156 1.445 3.449 -0.296 - 4TET C88 157 1.465 3.377 -0.418 - 4TET H58 158 1.714 3.593 -0.517 - 4TET H59 159 1.680 3.687 -0.316 - 4TET H60 160 1.242 3.781 0.043 - 4TET H61 161 1.255 3.860 0.284 - 4TET H62 162 1.259 3.973 0.155 - 4TET H63 163 1.337 4.022 0.309 - 4TET H64 164 1.650 3.784 0.122 - 4TET H65 165 1.702 3.664 -0.074 - 4TET H66 166 1.111 3.587 -0.018 - 4TET H67 167 0.903 3.540 -0.177 - 4TET H68 168 0.924 3.589 -0.409 - 4TET H69 169 1.337 3.708 -0.355 - 4TET H70 170 1.047 3.642 -0.604 - 4TET H71 171 1.314 3.515 -0.549 - 4TET H72 172 1.332 3.756 -0.602 - 4TET H73 173 1.183 3.849 -0.561 - 4TET H74 174 1.200 3.787 -0.727 - 4TET H75 175 1.365 3.413 -0.230 - 4TET H76 176 1.416 3.282 -0.435 - 5CAP C89 177 1.469 2.955 1.081 - 5CAP O9 178 1.477 2.958 0.940 - 5CAP H77 179 1.496 2.852 1.106 - 5CAP H78 180 1.367 2.959 1.122 - 5CAP H79 181 1.534 3.026 1.132 - 6CAP C90 182 0.839 3.351 -0.809 - 6CAP C91 183 0.945 3.314 -0.703 - 6CAP C92 184 1.012 3.174 -0.735 - 6CAP C93 185 0.877 3.322 -0.566 - 6CAP O10 186 1.040 3.421 -0.701 - 6CAP C94 187 1.158 3.419 -0.637 - 6CAP O11 188 1.229 3.319 -0.614 - 6CAP H80 189 0.813 3.458 -0.801 - 6CAP H81 190 0.744 3.298 -0.796 - 6CAP H82 191 0.887 3.340 -0.907 - 6CAP H83 192 1.088 3.182 -0.814 - 6CAP H84 193 0.942 3.093 -0.759 - 6CAP H85 194 1.068 3.147 -0.646 - 6CAP H86 195 0.950 3.312 -0.484 - 6CAP H87 196 0.818 3.412 -0.554 - 6CAP H88 197 0.807 3.240 -0.549 - 4.35708 4.35708 4.35708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162000.0 - 197 - 1TET C1 1 1.977 2.776 1.049 - 1TET O1 2 1.960 2.661 1.084 - 1TET C2 3 1.899 2.830 0.935 - 1TET C3 4 1.830 2.748 0.846 - 1TET C4 5 1.751 2.796 0.745 - 1TET C5 6 1.745 2.937 0.720 - 1TET C6 7 1.661 2.992 0.610 - 1TET C7 8 1.523 2.951 0.597 - 1TET C8 9 1.446 3.014 0.501 - 1TET C9 10 1.490 3.114 0.420 - 1TET O2 11 1.396 3.159 0.332 - 1TET C10 12 1.440 3.232 0.221 - 1TET C11 13 1.627 3.150 0.428 - 1TET C12 14 1.707 3.091 0.528 - 1TET C13 15 1.450 2.853 0.679 - 1TET C14 16 1.433 2.873 0.819 - 1TET C15 17 1.369 2.769 0.893 - 1TET C16 18 1.314 2.661 0.825 - 1TET C17 19 1.323 2.642 0.688 - 1TET C18 20 1.391 2.740 0.620 - 1TET C19 21 1.251 2.523 0.622 - 1TET N1 22 1.307 2.499 0.490 - 1TET C20 23 1.103 2.561 0.624 - 1TET C21 24 1.820 3.017 0.801 - 1TET C22 25 1.898 2.963 0.903 - 1TET H1 26 1.826 2.640 0.864 - 1TET H2 27 1.703 2.723 0.681 - 1TET H3 28 1.345 2.978 0.496 - 1TET H4 29 1.460 3.335 0.252 - 1TET H5 30 1.365 3.233 0.141 - 1TET H6 31 1.528 3.186 0.174 - 1TET H7 32 1.659 3.232 0.365 - 1TET H8 33 1.809 3.129 0.534 - 1TET H9 34 1.480 2.962 0.858 - 1TET H10 35 1.372 2.776 1.002 - 1TET H11 36 1.256 2.592 0.887 - 1TET H12 37 1.408 2.731 0.513 - 1TET H13 38 1.267 2.432 0.683 - 1TET H14 39 1.273 2.546 0.405 - 1TET H15 40 1.076 2.634 0.547 - 1TET H16 41 1.073 2.593 0.724 - 1TET H17 42 1.041 2.472 0.604 - 1TET H18 43 1.832 3.125 0.793 - 1TET H19 44 1.967 3.028 0.955 - 2TET C23 45 1.403 2.402 0.468 - 2TET O3 46 1.435 2.334 0.562 - 2TET C24 47 1.481 2.388 0.343 - 2TET C25 48 1.461 2.475 0.238 - 2TET C26 49 1.552 2.486 0.131 - 2TET C27 50 1.654 2.387 0.120 - 2TET C28 51 1.748 2.388 0.009 - 2TET C29 52 1.805 2.508 -0.039 - 2TET C30 53 1.878 2.514 -0.164 - 2TET C31 54 1.900 2.392 -0.236 - 2TET O4 55 1.966 2.396 -0.356 - 2TET C32 56 2.018 2.274 -0.414 - 2TET C33 57 1.840 2.273 -0.187 - 2TET C34 58 1.770 2.268 -0.066 - 2TET C35 59 1.792 2.642 0.033 - 2TET C36 60 1.791 2.652 0.171 - 2TET C37 61 1.780 2.773 0.244 - 2TET C38 62 1.752 2.886 0.174 - 2TET C39 63 1.740 2.883 0.037 - 2TET C40 64 1.765 2.762 -0.031 - 2TET C41 65 1.705 3.012 -0.047 - 2TET N2 66 1.616 2.973 -0.158 - 2TET C42 67 1.831 3.093 -0.102 - 2TET C43 68 1.663 2.287 0.214 - 2TET C44 69 1.578 2.288 0.326 - 2TET H20 70 1.380 2.548 0.238 - 2TET H21 71 1.545 2.569 0.061 - 2TET H22 72 1.918 2.607 -0.203 - 2TET H23 73 2.114 2.294 -0.464 - 2TET H24 74 1.947 2.239 -0.489 - 2TET H25 75 2.033 2.191 -0.345 - 2TET H26 76 1.852 2.180 -0.245 - 2TET H27 77 1.737 2.173 -0.026 - 2TET H28 78 1.819 2.565 0.229 - 2TET H29 79 1.803 2.776 0.350 - 2TET H30 80 1.738 2.982 0.226 - 2TET H31 81 1.756 2.761 -0.140 - 2TET H32 82 1.658 3.077 0.027 - 2TET H33 83 1.651 2.970 -0.253 - 2TET H34 84 1.800 3.197 -0.120 - 2TET H35 85 1.865 3.048 -0.196 - 2TET H36 86 1.907 3.100 -0.024 - 2TET H37 87 1.728 2.202 0.202 - 2TET H38 88 1.582 2.208 0.400 - 3TET C45 89 1.481 2.984 -0.153 - 3TET O5 90 1.429 3.030 -0.053 - 3TET C46 91 1.400 2.942 -0.270 - 3TET C47 92 1.274 2.996 -0.290 - 3TET C48 93 1.213 2.965 -0.413 - 3TET C49 94 1.260 2.863 -0.502 - 3TET C50 95 1.182 2.818 -0.619 - 3TET C51 96 1.240 2.791 -0.751 - 3TET C52 97 1.165 2.741 -0.853 - 3TET C53 98 1.029 2.709 -0.833 - 3TET O6 99 0.938 2.652 -0.924 - 3TET C54 100 0.980 2.622 -1.062 - 3TET C55 101 0.972 2.724 -0.708 - 3TET C56 102 1.050 2.786 -0.604 - 3TET C57 103 1.380 2.822 -0.775 - 3TET C58 104 1.466 2.729 -0.834 - 3TET C59 105 1.601 2.746 -0.841 - 3TET C60 106 1.657 2.861 -0.787 - 3TET C61 107 1.571 2.963 -0.740 - 3TET C62 108 1.428 2.949 -0.741 - 3TET C63 109 1.636 3.090 -0.686 - 3TET N3 110 1.551 3.176 -0.597 - 3TET C64 111 1.663 3.179 -0.805 - 3TET C65 112 1.375 2.796 -0.457 - 3TET C66 113 1.450 2.839 -0.346 - 3TET H39 114 1.226 3.072 -0.227 - 3TET H40 115 1.113 3.005 -0.434 - 3TET H41 116 1.203 2.718 -0.952 - 3TET H42 117 1.061 2.549 -1.076 - 3TET H43 118 1.008 2.715 -1.112 - 3TET H44 119 0.895 2.592 -1.126 - 3TET H45 120 0.867 2.702 -0.696 - 3TET H46 121 1.004 2.805 -0.508 - 3TET H47 122 1.427 2.631 -0.863 - 3TET H48 123 1.664 2.676 -0.896 - 3TET H49 124 1.764 2.877 -0.778 - 3TET H50 125 1.365 3.024 -0.695 - 3TET H51 126 1.724 3.070 -0.624 - 3TET H52 127 1.485 3.241 -0.640 - 3TET H53 128 1.565 3.206 -0.849 - 3TET H54 129 1.714 3.123 -0.883 - 3TET H55 130 1.714 3.270 -0.774 - 3TET H56 131 1.421 2.718 -0.517 - 3TET H57 132 1.541 2.783 -0.328 - 4TET C67 133 1.563 3.206 -0.461 - 4TET O7 134 1.650 3.147 -0.397 - 4TET C68 135 1.458 3.290 -0.398 - 4TET C69 136 1.472 3.321 -0.263 - 4TET C70 137 1.370 3.386 -0.188 - 4TET C71 138 1.253 3.433 -0.256 - 4TET C72 139 1.153 3.506 -0.177 - 4TET C73 140 1.093 3.632 -0.218 - 4TET C74 141 1.005 3.691 -0.131 - 4TET C75 142 0.956 3.621 -0.024 - 4TET O8 143 0.857 3.667 0.057 - 4TET C76 144 0.756 3.758 0.007 - 4TET C77 145 0.997 3.494 0.006 - 4TET C78 146 1.107 3.442 -0.064 - 4TET C79 147 1.125 3.692 -0.346 - 4TET C80 148 1.019 3.742 -0.425 - 4TET C81 149 1.045 3.820 -0.538 - 4TET C82 150 1.175 3.846 -0.587 - 4TET C83 151 1.282 3.781 -0.516 - 4TET C84 152 1.250 3.711 -0.396 - 4TET C85 153 1.422 3.788 -0.567 - 4TET N4 154 1.463 3.646 -0.593 - 4TET C86 155 1.516 3.856 -0.472 - 4TET C87 156 1.243 3.411 -0.395 - 4TET C88 157 1.337 3.333 -0.463 - 4TET H58 158 1.553 3.288 -0.199 - 4TET H59 159 1.384 3.398 -0.081 - 4TET H60 160 0.987 3.795 -0.158 - 4TET H61 161 0.655 3.726 0.035 - 4TET H62 162 0.753 3.777 -0.100 - 4TET H63 163 0.779 3.854 0.056 - 4TET H64 164 0.958 3.437 0.089 - 4TET H65 165 1.143 3.344 -0.034 - 4TET H66 166 0.918 3.718 -0.392 - 4TET H67 167 0.962 3.869 -0.586 - 4TET H68 168 1.186 3.895 -0.683 - 4TET H69 169 1.337 3.676 -0.340 - 4TET H70 170 1.422 3.846 -0.661 - 4TET H71 171 1.483 3.581 -0.517 - 4TET H72 172 1.614 3.859 -0.521 - 4TET H73 173 1.533 3.807 -0.375 - 4TET H74 174 1.483 3.959 -0.453 - 4TET H75 175 1.153 3.436 -0.450 - 4TET H76 176 1.318 3.314 -0.568 - 5CAP C89 177 2.125 2.801 1.224 - 5CAP O9 178 2.053 2.864 1.117 - 5CAP H77 179 2.167 2.878 1.290 - 5CAP H78 180 2.201 2.732 1.188 - 5CAP H79 181 2.061 2.740 1.290 - 6CAP C90 182 1.426 3.688 -1.071 - 6CAP C91 183 1.466 3.589 -0.963 - 6CAP C92 184 1.605 3.536 -0.997 - 6CAP C93 185 1.374 3.470 -0.976 - 6CAP O10 186 1.462 3.653 -0.834 - 6CAP C94 187 1.470 3.588 -0.713 - 6CAP O11 188 1.512 3.475 -0.691 - 6CAP H80 189 1.439 3.637 -1.167 - 6CAP H81 190 1.489 3.778 -1.076 - 6CAP H82 191 1.321 3.713 -1.057 - 6CAP H83 192 1.678 3.617 -1.002 - 6CAP H84 193 1.596 3.480 -1.089 - 6CAP H85 194 1.632 3.473 -0.912 - 6CAP H86 195 1.351 3.444 -1.079 - 6CAP H87 196 1.420 3.383 -0.926 - 6CAP H88 197 1.277 3.492 -0.930 - 4.36829 4.36829 4.36829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164000.0 - 197 - 1TET C1 1 1.040 3.220 0.668 - 1TET O1 2 1.131 3.307 0.667 - 1TET C2 3 1.076 3.079 0.672 - 1TET C3 4 0.983 2.992 0.721 - 1TET C4 5 1.009 2.856 0.732 - 1TET C5 6 1.134 2.800 0.699 - 1TET C6 7 1.143 2.659 0.726 - 1TET C7 8 1.257 2.601 0.800 - 1TET C8 9 1.254 2.464 0.827 - 1TET C9 10 1.159 2.376 0.771 - 1TET O2 11 1.175 2.239 0.785 - 1TET C10 12 1.148 2.158 0.669 - 1TET C11 13 1.051 2.432 0.694 - 1TET C12 14 1.051 2.569 0.670 - 1TET C13 15 1.364 2.682 0.860 - 1TET C14 16 1.335 2.789 0.944 - 1TET C15 17 1.433 2.855 1.017 - 1TET C16 18 1.567 2.811 1.001 - 1TET C17 19 1.600 2.701 0.927 - 1TET C18 20 1.498 2.632 0.854 - 1TET C19 21 1.741 2.661 0.916 - 1TET N1 22 1.781 2.665 0.778 - 1TET C20 23 1.766 2.522 0.970 - 1TET C21 24 1.229 2.884 0.646 - 1TET C22 25 1.202 3.024 0.627 - 1TET H1 26 0.885 3.028 0.747 - 1TET H2 27 0.928 2.797 0.773 - 1TET H3 28 1.339 2.415 0.874 - 1TET H4 29 1.172 2.051 0.678 - 1TET H5 30 1.211 2.195 0.588 - 1TET H6 31 1.041 2.166 0.647 - 1TET H7 32 0.976 2.365 0.653 - 1TET H8 33 0.974 2.605 0.603 - 1TET H9 34 1.233 2.826 0.953 - 1TET H10 35 1.415 2.947 1.071 - 1TET H11 36 1.649 2.863 1.050 - 1TET H12 37 1.522 2.549 0.789 - 1TET H13 38 1.800 2.728 0.979 - 1TET H14 39 1.714 2.647 0.704 - 1TET H15 40 1.737 2.447 0.896 - 1TET H16 41 1.707 2.508 1.060 - 1TET H17 42 1.872 2.518 0.996 - 1TET H18 43 1.325 2.842 0.620 - 1TET H19 44 1.272 3.087 0.573 - 2TET C23 45 1.909 2.696 0.730 - 2TET O3 46 1.990 2.720 0.813 - 2TET C24 47 1.938 2.679 0.591 - 2TET C25 48 1.857 2.607 0.496 - 2TET C26 49 1.903 2.597 0.369 - 2TET C27 50 2.021 2.648 0.320 - 2TET C28 51 2.068 2.613 0.183 - 2TET C29 52 1.986 2.608 0.069 - 2TET C30 53 2.043 2.565 -0.055 - 2TET C31 54 2.174 2.514 -0.060 - 2TET O4 55 2.214 2.470 -0.187 - 2TET C32 56 2.313 2.368 -0.201 - 2TET C33 57 2.255 2.522 0.044 - 2TET C34 58 2.200 2.565 0.170 - 2TET C35 59 1.846 2.659 0.062 - 2TET C36 60 1.818 2.794 0.102 - 2TET C37 61 1.694 2.845 0.086 - 2TET C38 62 1.589 2.770 0.027 - 2TET C39 63 1.617 2.632 -0.008 - 2TET C40 64 1.748 2.578 0.011 - 2TET C41 65 1.515 2.547 -0.073 - 2TET N2 66 1.454 2.614 -0.188 - 2TET C42 67 1.397 2.507 0.018 - 2TET C43 68 2.094 2.730 0.408 - 2TET C44 69 2.059 2.742 0.538 - 2TET H20 70 1.756 2.575 0.520 - 2TET H21 71 1.845 2.532 0.304 - 2TET H22 72 1.983 2.565 -0.145 - 2TET H23 73 2.291 2.320 -0.297 - 2TET H24 74 2.307 2.298 -0.118 - 2TET H25 75 2.417 2.404 -0.202 - 2TET H26 76 2.361 2.500 0.038 - 2TET H27 77 2.261 2.571 0.260 - 2TET H28 78 1.901 2.856 0.133 - 2TET H29 79 1.674 2.948 0.117 - 2TET H30 80 1.493 2.815 0.006 - 2TET H31 81 1.770 2.477 -0.020 - 2TET H32 82 1.572 2.464 -0.115 - 2TET H33 83 1.407 2.701 -0.165 - 2TET H34 84 1.342 2.597 0.046 - 2TET H35 85 1.438 2.468 0.111 - 2TET H36 86 1.328 2.432 -0.025 - 2TET H37 87 2.190 2.777 0.392 - 2TET H38 88 2.130 2.798 0.598 - 3TET C45 89 1.436 2.561 -0.313 - 3TET O5 90 1.505 2.470 -0.358 - 3TET C46 91 1.339 2.618 -0.410 - 3TET C47 92 1.357 2.594 -0.551 - 3TET C48 93 1.268 2.646 -0.647 - 3TET C49 94 1.155 2.708 -0.605 - 3TET C50 95 1.049 2.744 -0.695 - 3TET C51 96 1.066 2.817 -0.820 - 3TET C52 97 0.954 2.825 -0.904 - 3TET C53 98 0.827 2.769 -0.875 - 3TET O6 99 0.730 2.772 -0.972 - 3TET C54 100 0.608 2.709 -0.936 - 3TET C55 101 0.814 2.700 -0.752 - 3TET C56 102 0.926 2.691 -0.662 - 3TET C57 103 1.195 2.883 -0.858 - 3TET C58 104 1.238 2.900 -0.997 - 3TET C59 105 1.341 2.981 -1.029 - 3TET C60 106 1.417 3.047 -0.930 - 3TET C61 107 1.390 3.025 -0.794 - 3TET C62 108 1.279 2.950 -0.762 - 3TET C63 109 1.464 3.081 -0.676 - 3TET N3 110 1.436 3.226 -0.665 - 3TET C64 111 1.620 3.064 -0.687 - 3TET C65 112 1.133 2.731 -0.463 - 3TET C66 113 1.229 2.697 -0.370 - 3TET H39 114 1.443 2.537 -0.584 - 3TET H40 115 1.280 2.623 -0.752 - 3TET H41 116 0.961 2.876 -1.000 - 3TET H42 117 0.529 2.726 -1.010 - 3TET H43 118 0.562 2.750 -0.845 - 3TET H44 119 0.618 2.600 -0.930 - 3TET H45 120 0.724 2.644 -0.726 - 3TET H46 121 0.912 2.619 -0.583 - 3TET H47 122 1.175 2.859 -1.075 - 3TET H48 123 1.359 3.001 -1.134 - 3TET H49 124 1.502 3.106 -0.964 - 3TET H50 125 1.260 2.937 -0.656 - 3TET H51 126 1.433 3.040 -0.580 - 3TET H52 127 1.517 3.288 -0.663 - 3TET H53 128 1.643 2.959 -0.674 - 3TET H54 129 1.675 3.116 -0.608 - 3TET H55 130 1.657 3.116 -0.777 - 3TET H56 131 1.036 2.771 -0.434 - 3TET H57 132 1.204 2.714 -0.266 - 4TET C67 133 1.323 3.288 -0.622 - 4TET O7 134 1.229 3.219 -0.582 - 4TET C68 135 1.301 3.439 -0.633 - 4TET C69 136 1.206 3.509 -0.549 - 4TET C70 137 1.182 3.644 -0.571 - 4TET C71 138 1.247 3.709 -0.675 - 4TET C72 139 1.225 3.858 -0.684 - 4TET C73 140 1.329 3.959 -0.681 - 4TET C74 141 1.298 4.090 -0.703 - 4TET C75 142 1.167 4.134 -0.739 - 4TET O8 143 1.129 4.265 -0.763 - 4TET C76 144 1.224 4.367 -0.749 - 4TET C77 145 1.068 4.034 -0.741 - 4TET C78 146 1.095 3.900 -0.716 - 4TET C79 147 1.473 3.928 -0.657 - 4TET C80 148 1.569 3.993 -0.738 - 4TET C81 149 1.704 3.961 -0.719 - 4TET C82 150 1.740 3.870 -0.619 - 4TET C83 151 1.647 3.797 -0.546 - 4TET C84 152 1.510 3.839 -0.564 - 4TET C85 153 1.691 3.699 -0.444 - 4TET N4 154 1.655 3.562 -0.493 - 4TET C86 155 1.630 3.724 -0.313 - 4TET C87 156 1.341 3.642 -0.757 - 4TET C88 157 1.366 3.505 -0.733 - 4TET H58 158 1.151 3.460 -0.470 - 4TET H59 159 1.113 3.707 -0.515 - 4TET H60 160 1.376 4.165 -0.697 - 4TET H61 161 1.171 4.457 -0.778 - 4TET H62 162 1.318 4.359 -0.805 - 4TET H63 163 1.246 4.381 -0.642 - 4TET H64 164 0.969 4.070 -0.764 - 4TET H65 165 1.009 3.833 -0.720 - 4TET H66 166 1.538 4.056 -0.821 - 4TET H67 167 1.779 4.013 -0.778 - 4TET H68 168 1.847 3.860 -0.602 - 4TET H69 169 1.424 3.794 -0.515 - 4TET H70 170 1.799 3.708 -0.429 - 4TET H71 171 1.561 3.551 -0.533 - 4TET H72 172 1.523 3.699 -0.307 - 4TET H73 173 1.633 3.831 -0.291 - 4TET H74 174 1.685 3.665 -0.240 - 4TET H75 175 1.392 3.698 -0.835 - 4TET H76 176 1.438 3.453 -0.795 - 5CAP C89 177 0.871 3.382 0.684 - 5CAP O9 178 0.910 3.244 0.660 - 5CAP H77 179 0.769 3.399 0.649 - 5CAP H78 180 0.939 3.451 0.633 - 5CAP H79 181 0.867 3.392 0.793 - 6CAP C90 182 2.086 3.396 -0.450 - 6CAP C91 183 1.948 3.354 -0.508 - 6CAP C92 184 1.891 3.241 -0.420 - 6CAP C93 185 1.962 3.312 -0.656 - 6CAP O10 186 1.864 3.470 -0.489 - 6CAP C94 187 1.739 3.469 -0.533 - 6CAP O11 188 1.687 3.394 -0.611 - 6CAP H80 189 2.157 3.315 -0.472 - 6CAP H81 190 2.073 3.422 -0.344 - 6CAP H82 191 2.126 3.487 -0.497 - 6CAP H83 192 1.882 3.269 -0.315 - 6CAP H84 193 1.945 3.146 -0.433 - 6CAP H85 194 1.794 3.213 -0.460 - 6CAP H86 195 1.974 3.403 -0.715 - 6CAP H87 196 2.054 3.257 -0.678 - 6CAP H88 197 1.881 3.257 -0.705 - 4.35753 4.35753 4.35753 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166000.0 - 197 - 1TET C1 1 2.097 2.796 1.217 - 1TET O1 2 2.148 2.719 1.138 - 1TET C2 3 1.962 2.765 1.253 - 1TET C3 4 1.909 2.824 1.374 - 1TET C4 5 1.782 2.790 1.417 - 1TET C5 6 1.699 2.711 1.335 - 1TET C6 7 1.560 2.687 1.370 - 1TET C7 8 1.457 2.720 1.279 - 1TET C8 9 1.332 2.681 1.318 - 1TET C9 10 1.299 2.623 1.433 - 1TET O2 11 1.168 2.597 1.463 - 1TET C10 12 1.084 2.708 1.483 - 1TET C11 13 1.403 2.588 1.524 - 1TET C12 14 1.537 2.623 1.491 - 1TET C13 15 1.472 2.800 1.151 - 1TET C14 16 1.570 2.907 1.141 - 1TET C15 17 1.568 2.986 1.024 - 1TET C16 18 1.491 2.947 0.916 - 1TET C17 19 1.398 2.844 0.921 - 1TET C18 20 1.387 2.778 1.046 - 1TET C19 21 1.307 2.803 0.809 - 1TET N1 22 1.385 2.770 0.690 - 1TET C20 23 1.212 2.918 0.776 - 1TET C21 24 1.752 2.657 1.215 - 1TET C22 25 1.881 2.678 1.176 - 1TET H1 26 1.967 2.891 1.437 - 1TET H2 27 1.747 2.836 1.508 - 1TET H3 28 1.245 2.705 1.258 - 1TET H4 29 0.983 2.679 1.454 - 1TET H5 30 1.123 2.791 1.423 - 1TET H6 31 1.084 2.744 1.585 - 1TET H7 32 1.384 2.544 1.620 - 1TET H8 33 1.621 2.598 1.555 - 1TET H9 34 1.623 2.934 1.232 - 1TET H10 35 1.638 3.066 1.004 - 1TET H11 36 1.496 3.008 0.826 - 1TET H12 37 1.320 2.693 1.050 - 1TET H13 38 1.255 2.712 0.841 - 1TET H14 39 1.472 2.823 0.686 - 1TET H15 40 1.160 2.953 0.865 - 1TET H16 41 1.142 2.886 0.698 - 1TET H17 42 1.272 2.999 0.733 - 1TET H18 43 1.693 2.602 1.142 - 1TET H19 44 1.914 2.620 1.091 - 2TET C23 45 1.341 2.682 0.590 - 2TET O3 46 1.232 2.622 0.602 - 2TET C24 47 1.429 2.651 0.477 - 2TET C25 48 1.379 2.577 0.373 - 2TET C26 49 1.459 2.546 0.260 - 2TET C27 50 1.592 2.588 0.249 - 2TET C28 51 1.672 2.558 0.131 - 2TET C29 52 1.635 2.594 -0.000 - 2TET C30 53 1.716 2.546 -0.105 - 2TET C31 54 1.826 2.459 -0.085 - 2TET O4 55 1.895 2.409 -0.188 - 2TET C32 56 1.940 2.272 -0.176 - 2TET C33 57 1.869 2.437 0.044 - 2TET C34 58 1.793 2.491 0.152 - 2TET C35 59 1.511 2.655 -0.039 - 2TET C36 60 1.487 2.782 0.016 - 2TET C37 61 1.362 2.840 -0.001 - 2TET C38 62 1.264 2.770 -0.075 - 2TET C39 63 1.290 2.650 -0.140 - 2TET C40 64 1.417 2.588 -0.110 - 2TET C41 65 1.197 2.597 -0.242 - 2TET N2 66 1.239 2.641 -0.374 - 2TET C42 67 1.047 2.630 -0.218 - 2TET C43 68 1.644 2.650 0.361 - 2TET C44 69 1.568 2.691 0.473 - 2TET H20 70 1.278 2.536 0.375 - 2TET H21 71 1.420 2.487 0.179 - 2TET H22 72 1.686 2.561 -0.208 - 2TET H23 73 1.968 2.235 -0.275 - 2TET H24 74 1.858 2.209 -0.142 - 2TET H25 75 2.024 2.255 -0.109 - 2TET H26 76 1.957 2.376 0.061 - 2TET H27 77 1.825 2.478 0.254 - 2TET H28 78 1.567 2.830 0.074 - 2TET H29 79 1.339 2.939 0.038 - 2TET H30 80 1.161 2.805 -0.068 - 2TET H31 81 1.432 2.487 -0.147 - 2TET H32 82 1.212 2.488 -0.244 - 2TET H33 83 1.277 2.736 -0.376 - 2TET H34 84 0.986 2.567 -0.283 - 2TET H35 85 1.025 2.736 -0.235 - 2TET H36 86 1.010 2.599 -0.121 - 2TET H37 87 1.750 2.673 0.365 - 2TET H38 88 1.613 2.735 0.561 - 3TET C45 89 1.236 2.575 -0.494 - 3TET O5 90 1.196 2.463 -0.490 - 3TET C46 91 1.279 2.639 -0.627 - 3TET C47 92 1.298 2.776 -0.643 - 3TET C48 93 1.334 2.829 -0.766 - 3TET C49 94 1.348 2.747 -0.879 - 3TET C50 95 1.375 2.814 -1.004 - 3TET C51 96 1.494 2.887 -1.028 - 3TET C52 97 1.522 2.938 -1.157 - 3TET C53 98 1.429 2.937 -1.255 - 3TET O6 99 1.470 3.001 -1.367 - 3TET C54 100 1.371 3.026 -1.467 - 3TET C55 101 1.305 2.876 -1.229 - 3TET C56 102 1.285 2.809 -1.104 - 3TET C57 103 1.606 2.904 -0.936 - 3TET C58 104 1.666 2.785 -0.885 - 3TET C59 105 1.778 2.796 -0.805 - 3TET C60 106 1.819 2.925 -0.754 - 3TET C61 107 1.761 3.040 -0.802 - 3TET C62 108 1.656 3.034 -0.893 - 3TET C63 109 1.831 3.172 -0.770 - 3TET N3 110 1.723 3.260 -0.717 - 3TET C64 111 1.891 3.231 -0.895 - 3TET C65 112 1.315 2.613 -0.867 - 3TET C66 113 1.281 2.561 -0.740 - 3TET H39 114 1.291 2.842 -0.557 - 3TET H40 115 1.356 2.934 -0.781 - 3TET H41 116 1.616 2.986 -1.186 - 3TET H42 117 1.298 3.098 -1.427 - 3TET H43 118 1.320 2.931 -1.486 - 3TET H44 119 1.418 3.070 -1.556 - 3TET H45 120 1.225 2.882 -1.300 - 3TET H46 121 1.195 2.748 -1.094 - 3TET H47 122 1.634 2.688 -0.921 - 3TET H48 123 1.817 2.703 -0.763 - 3TET H49 124 1.898 2.922 -0.680 - 3TET H50 125 1.622 3.126 -0.940 - 3TET H51 126 1.904 3.148 -0.691 - 3TET H52 127 1.648 3.287 -0.781 - 3TET H53 128 1.942 3.326 -0.870 - 3TET H54 129 1.809 3.253 -0.963 - 3TET H55 130 1.969 3.164 -0.933 - 3TET H56 131 1.325 2.544 -0.949 - 3TET H57 132 1.257 2.456 -0.730 - 4TET C67 133 1.739 3.351 -0.611 - 4TET O7 134 1.847 3.363 -0.551 - 4TET C68 135 1.631 3.443 -0.568 - 4TET C69 136 1.668 3.558 -0.498 - 4TET C70 137 1.570 3.646 -0.452 - 4TET C71 138 1.435 3.617 -0.470 - 4TET C72 139 1.334 3.708 -0.412 - 4TET C73 140 1.229 3.773 -0.496 - 4TET C74 141 1.150 3.870 -0.427 - 4TET C75 142 1.170 3.902 -0.286 - 4TET O8 143 1.098 3.999 -0.220 - 4TET C76 144 1.079 4.125 -0.274 - 4TET C77 145 1.271 3.832 -0.214 - 4TET C78 146 1.347 3.736 -0.273 - 4TET C79 147 1.219 3.759 -0.647 - 4TET C80 148 1.096 3.774 -0.709 - 4TET C81 149 1.080 3.766 -0.852 - 4TET C82 150 1.196 3.748 -0.929 - 4TET C83 151 1.329 3.744 -0.871 - 4TET C84 152 1.333 3.752 -0.730 - 4TET C85 153 1.455 3.714 -0.957 - 4TET N4 154 1.502 3.579 -0.918 - 4TET C86 155 1.567 3.819 -0.937 - 4TET C87 156 1.402 3.505 -0.540 - 4TET C88 157 1.493 3.417 -0.594 - 4TET H58 158 1.769 3.578 -0.464 - 4TET H59 159 1.596 3.733 -0.393 - 4TET H60 160 1.073 3.926 -0.479 - 4TET H61 161 1.106 4.197 -0.196 - 4TET H62 162 0.980 4.143 -0.317 - 4TET H63 163 1.155 4.135 -0.353 - 4TET H64 164 1.276 3.867 -0.111 - 4TET H65 165 1.429 3.690 -0.218 - 4TET H66 166 1.011 3.783 -0.642 - 4TET H67 167 0.982 3.771 -0.898 - 4TET H68 168 1.174 3.735 -1.034 - 4TET H69 169 1.437 3.744 -0.701 - 4TET H70 170 1.423 3.721 -1.061 - 4TET H71 171 1.575 3.572 -0.847 - 4TET H72 172 1.647 3.807 -1.011 - 4TET H73 173 1.602 3.814 -0.833 - 4TET H74 174 1.528 3.921 -0.950 - 4TET H75 175 1.296 3.489 -0.560 - 4TET H76 176 1.459 3.330 -0.649 - 5CAP C89 177 2.291 2.927 1.237 - 5CAP O9 178 2.167 2.892 1.289 - 5CAP H77 179 2.354 2.842 1.211 - 5CAP H78 180 2.348 2.988 1.307 - 5CAP H79 181 2.279 2.996 1.154 - 6CAP C90 182 1.188 3.297 -0.886 - 6CAP C91 183 1.236 3.344 -1.025 - 6CAP C92 184 1.114 3.379 -1.108 - 6CAP C93 185 1.309 3.236 -1.099 - 6CAP O10 186 1.315 3.459 -1.015 - 6CAP C94 187 1.435 3.462 -0.943 - 6CAP O11 188 1.497 3.366 -0.902 - 6CAP H80 189 1.151 3.386 -0.837 - 6CAP H81 190 1.276 3.254 -0.835 - 6CAP H82 191 1.109 3.221 -0.890 - 6CAP H83 192 1.036 3.441 -1.064 - 6CAP H84 193 1.064 3.287 -1.142 - 6CAP H85 194 1.138 3.434 -1.199 - 6CAP H86 195 1.387 3.277 -1.166 - 6CAP H87 196 1.374 3.185 -1.027 - 6CAP H88 197 1.240 3.172 -1.154 - 4.35725 4.35725 4.35725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168000.0 - 197 - 1TET C1 1 1.903 2.186 1.288 - 1TET O1 2 1.843 2.109 1.211 - 1TET C2 3 1.835 2.318 1.322 - 1TET C3 4 1.854 2.370 1.449 - 1TET C4 5 1.780 2.479 1.502 - 1TET C5 6 1.686 2.537 1.415 - 1TET C6 7 1.597 2.647 1.455 - 1TET C7 8 1.572 2.767 1.384 - 1TET C8 9 1.465 2.851 1.432 - 1TET C9 10 1.388 2.826 1.546 - 1TET O2 11 1.298 2.924 1.581 - 1TET C10 12 1.239 2.909 1.711 - 1TET C11 13 1.414 2.706 1.611 - 1TET C12 14 1.512 2.620 1.568 - 1TET C13 15 1.651 2.802 1.260 - 1TET C14 16 1.790 2.789 1.262 - 1TET C15 17 1.868 2.842 1.157 - 1TET C16 18 1.804 2.892 1.041 - 1TET C17 19 1.666 2.901 1.041 - 1TET C18 20 1.592 2.862 1.152 - 1TET C19 21 1.591 2.950 0.916 - 1TET N1 22 1.620 2.871 0.796 - 1TET C20 23 1.619 3.091 0.893 - 1TET C21 24 1.670 2.485 1.287 - 1TET C22 25 1.744 2.377 1.245 - 1TET H1 26 1.925 2.324 1.517 - 1TET H2 27 1.799 2.511 1.603 - 1TET H3 28 1.447 2.942 1.376 - 1TET H4 29 1.312 2.901 1.792 - 1TET H5 30 1.170 2.825 1.722 - 1TET H6 31 1.173 2.994 1.732 - 1TET H7 32 1.351 2.677 1.694 - 1TET H8 33 1.519 2.526 1.621 - 1TET H9 34 1.841 2.762 1.354 - 1TET H10 35 1.976 2.844 1.170 - 1TET H11 36 1.870 2.922 0.961 - 1TET H12 37 1.483 2.865 1.145 - 1TET H13 38 1.484 2.943 0.937 - 1TET H14 39 1.716 2.838 0.784 - 1TET H15 40 1.570 3.131 0.804 - 1TET H16 41 1.726 3.105 0.878 - 1TET H17 42 1.587 3.157 0.974 - 1TET H18 43 1.610 2.549 1.224 - 1TET H19 44 1.729 2.340 1.144 - 2TET C23 45 1.528 2.816 0.710 - 2TET O3 46 1.412 2.833 0.727 - 2TET C24 47 1.566 2.733 0.597 - 2TET C25 48 1.476 2.661 0.518 - 2TET C26 49 1.518 2.589 0.410 - 2TET C27 50 1.652 2.579 0.375 - 2TET C28 51 1.697 2.494 0.267 - 2TET C29 52 1.647 2.503 0.133 - 2TET C30 53 1.691 2.405 0.037 - 2TET C31 54 1.780 2.304 0.072 - 2TET O4 55 1.814 2.205 -0.021 - 2TET C32 56 1.939 2.138 -0.017 - 2TET C33 57 1.812 2.296 0.207 - 2TET C34 58 1.775 2.389 0.301 - 2TET C35 59 1.568 2.617 0.082 - 2TET C36 60 1.605 2.750 0.116 - 2TET C37 61 1.527 2.853 0.068 - 2TET C38 62 1.422 2.825 -0.020 - 2TET C39 63 1.390 2.696 -0.060 - 2TET C40 64 1.462 2.595 -0.005 - 2TET C41 65 1.271 2.669 -0.156 - 2TET N2 66 1.309 2.704 -0.288 - 2TET C42 67 1.141 2.741 -0.116 - 2TET C43 68 1.745 2.645 0.457 - 2TET C44 69 1.708 2.725 0.569 - 2TET H20 70 1.371 2.669 0.542 - 2TET H21 71 1.440 2.539 0.353 - 2TET H22 72 1.657 2.415 -0.066 - 2TET H23 73 1.939 2.055 -0.088 - 2TET H24 74 1.957 2.100 0.084 - 2TET H25 75 2.019 2.202 -0.055 - 2TET H26 76 1.875 2.213 0.235 - 2TET H27 77 1.810 2.373 0.403 - 2TET H28 78 1.684 2.768 0.189 - 2TET H29 79 1.533 2.958 0.094 - 2TET H30 80 1.371 2.912 -0.059 - 2TET H31 81 1.437 2.491 -0.024 - 2TET H32 82 1.245 2.565 -0.151 - 2TET H33 83 1.249 2.774 -0.333 - 2TET H34 84 1.137 2.755 -0.007 - 2TET H35 85 1.056 2.683 -0.153 - 2TET H36 86 1.137 2.841 -0.160 - 2TET H37 87 1.849 2.632 0.431 - 2TET H38 88 1.775 2.790 0.626 - 3TET C45 89 1.381 2.629 -0.376 - 3TET O5 90 1.444 2.530 -0.339 - 3TET C46 91 1.406 2.686 -0.511 - 3TET C47 92 1.375 2.826 -0.533 - 3TET C48 93 1.403 2.879 -0.661 - 3TET C49 94 1.458 2.801 -0.768 - 3TET C50 95 1.494 2.861 -0.899 - 3TET C51 96 1.553 2.983 -0.914 - 3TET C52 97 1.569 3.031 -1.047 - 3TET C53 98 1.516 2.969 -1.156 - 3TET O6 99 1.532 3.031 -1.279 - 3TET C54 100 1.446 2.996 -1.393 - 3TET C55 101 1.459 2.846 -1.142 - 3TET C56 102 1.443 2.792 -1.012 - 3TET C57 103 1.620 3.051 -0.808 - 3TET C58 104 1.709 2.972 -0.729 - 3TET C59 105 1.764 3.022 -0.614 - 3TET C60 106 1.746 3.160 -0.585 - 3TET C61 107 1.671 3.247 -0.660 - 3TET C62 108 1.601 3.186 -0.775 - 3TET C63 109 1.672 3.391 -0.629 - 3TET N3 110 1.542 3.452 -0.664 - 3TET C64 111 1.781 3.457 -0.710 - 3TET C65 112 1.506 2.676 -0.736 - 3TET C66 113 1.478 2.618 -0.616 - 3TET H39 114 1.321 2.891 -0.466 - 3TET H40 115 1.384 2.984 -0.681 - 3TET H41 116 1.614 3.126 -1.072 - 3TET H42 117 1.474 2.901 -1.439 - 3TET H43 118 1.452 3.071 -1.472 - 3TET H44 119 1.343 2.993 -1.358 - 3TET H45 120 1.421 2.798 -1.232 - 3TET H46 121 1.380 2.705 -0.999 - 3TET H47 122 1.722 2.870 -0.763 - 3TET H48 123 1.828 2.957 -0.556 - 3TET H49 124 1.796 3.202 -0.498 - 3TET H50 125 1.525 3.244 -0.827 - 3TET H51 126 1.693 3.403 -0.523 - 3TET H52 127 1.523 3.472 -0.762 - 3TET H53 128 1.789 3.561 -0.675 - 3TET H54 129 1.754 3.461 -0.816 - 3TET H55 130 1.876 3.404 -0.701 - 3TET H56 131 1.570 2.613 -0.797 - 3TET H57 132 1.504 2.514 -0.599 - 4TET C67 133 1.449 3.503 -0.570 - 4TET O7 134 1.482 3.510 -0.451 - 4TET C68 135 1.322 3.556 -0.615 - 4TET C69 136 1.249 3.648 -0.542 - 4TET C70 137 1.129 3.701 -0.580 - 4TET C71 138 1.067 3.651 -0.698 - 4TET C72 139 0.934 3.691 -0.750 - 4TET C73 140 0.904 3.721 -0.887 - 4TET C74 141 0.778 3.758 -0.925 - 4TET C75 142 0.680 3.787 -0.830 - 4TET O8 143 0.559 3.837 -0.868 - 4TET C76 144 0.555 3.935 -0.974 - 4TET C77 145 0.705 3.760 -0.695 - 4TET C78 146 0.833 3.716 -0.657 - 4TET C79 147 0.998 3.710 -0.998 - 4TET C80 148 0.963 3.633 -1.110 - 4TET C81 149 1.047 3.615 -1.218 - 4TET C82 150 1.177 3.669 -1.215 - 4TET C83 151 1.214 3.754 -1.104 - 4TET C84 152 1.126 3.771 -0.998 - 4TET C85 153 1.351 3.821 -1.106 - 4TET N4 154 1.424 3.748 -1.001 - 4TET C86 155 1.342 3.974 -1.075 - 4TET C87 156 1.134 3.553 -0.776 - 4TET C88 157 1.257 3.508 -0.738 - 4TET H58 158 1.301 3.690 -0.455 - 4TET H59 159 1.080 3.779 -0.522 - 4TET H60 160 0.761 3.778 -1.030 - 4TET H61 161 0.451 3.965 -0.990 - 4TET H62 162 0.588 3.895 -1.071 - 4TET H63 163 0.614 4.023 -0.948 - 4TET H64 164 0.631 3.770 -0.617 - 4TET H65 165 0.840 3.695 -0.550 - 4TET H66 166 0.863 3.591 -1.108 - 4TET H67 167 1.012 3.563 -1.307 - 4TET H68 168 1.242 3.655 -1.301 - 4TET H69 169 1.162 3.824 -0.911 - 4TET H70 170 1.404 3.809 -1.201 - 4TET H71 171 1.377 3.749 -0.912 - 4TET H72 172 1.336 3.996 -0.969 - 4TET H73 173 1.253 4.016 -1.123 - 4TET H74 174 1.434 4.017 -1.117 - 4TET H75 175 1.079 3.510 -0.859 - 4TET H76 176 1.312 3.432 -0.793 - 5CAP C89 177 2.104 2.056 1.295 - 5CAP O9 178 2.016 2.149 1.355 - 5CAP H77 179 2.186 2.035 1.363 - 5CAP H78 180 2.146 2.093 1.201 - 5CAP H79 181 2.052 1.961 1.275 - 6CAP C90 182 1.401 3.372 -1.164 - 6CAP C91 183 1.519 3.460 -1.205 - 6CAP C92 184 1.524 3.475 -1.353 - 6CAP C93 185 1.650 3.393 -1.160 - 6CAP O10 186 1.500 3.597 -1.162 - 6CAP C94 187 1.487 3.628 -1.034 - 6CAP O11 188 1.515 3.552 -0.939 - 6CAP H80 189 1.309 3.426 -1.189 - 6CAP H81 190 1.398 3.347 -1.057 - 6CAP H82 191 1.403 3.277 -1.219 - 6CAP H83 192 1.524 3.382 -1.409 - 6CAP H84 193 1.609 3.538 -1.382 - 6CAP H85 194 1.431 3.523 -1.384 - 6CAP H86 195 1.655 3.379 -1.051 - 6CAP H87 196 1.666 3.293 -1.201 - 6CAP H88 197 1.733 3.456 -1.194 - 4.35451 4.35451 4.35451 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172000.0 - 197 - 1TET C1 1 1.775 2.466 0.902 - 1TET O1 2 1.808 2.542 0.806 - 1TET C2 3 1.651 2.386 0.891 - 1TET C3 4 1.615 2.289 0.993 - 1TET C4 5 1.493 2.217 0.978 - 1TET C5 6 1.419 2.230 0.861 - 1TET C6 7 1.295 2.144 0.840 - 1TET C7 8 1.166 2.194 0.808 - 1TET C8 9 1.060 2.107 0.777 - 1TET C9 10 1.074 1.974 0.787 - 1TET O2 11 0.962 1.896 0.772 - 1TET C10 12 0.979 1.754 0.748 - 1TET C11 13 1.202 1.921 0.829 - 1TET C12 14 1.310 2.006 0.854 - 1TET C13 15 1.144 2.343 0.794 - 1TET C14 16 1.071 2.394 0.683 - 1TET C15 17 1.056 2.534 0.669 - 1TET C16 18 1.101 2.624 0.763 - 1TET C17 19 1.173 2.574 0.876 - 1TET C18 20 1.184 2.435 0.893 - 1TET C19 21 1.241 2.675 0.972 - 1TET N1 22 1.366 2.719 0.906 - 1TET C20 23 1.284 2.634 1.109 - 1TET C21 24 1.462 2.316 0.759 - 1TET C22 25 1.574 2.398 0.775 - 1TET H1 26 1.671 2.275 1.084 - 1TET H2 27 1.468 2.156 1.065 - 1TET H3 28 0.960 2.142 0.752 - 1TET H4 29 0.891 1.718 0.692 - 1TET H5 30 0.990 1.695 0.838 - 1TET H6 31 1.066 1.727 0.687 - 1TET H7 32 1.217 1.816 0.854 - 1TET H8 33 1.405 1.958 0.874 - 1TET H9 34 1.021 2.323 0.619 - 1TET H10 35 1.001 2.572 0.585 - 1TET H11 36 1.069 2.725 0.742 - 1TET H12 37 1.242 2.395 0.976 - 1TET H13 38 1.167 2.755 0.991 - 1TET H14 39 1.433 2.646 0.881 - 1TET H15 40 1.352 2.547 1.109 - 1TET H16 41 1.200 2.610 1.174 - 1TET H17 42 1.342 2.715 1.154 - 1TET H18 43 1.402 2.327 0.670 - 1TET H19 44 1.596 2.465 0.692 - 2TET C23 45 1.376 2.840 0.839 - 2TET O3 46 1.276 2.910 0.839 - 2TET C24 47 1.475 2.865 0.730 - 2TET C25 48 1.588 2.781 0.720 - 2TET C26 49 1.682 2.799 0.620 - 2TET C27 50 1.671 2.900 0.529 - 2TET C28 51 1.782 2.929 0.435 - 2TET C29 52 1.826 2.840 0.341 - 2TET C30 53 1.937 2.866 0.257 - 2TET C31 54 1.997 2.993 0.258 - 2TET O4 55 2.100 3.009 0.166 - 2TET C32 56 2.202 3.109 0.202 - 2TET C33 57 1.948 3.086 0.350 - 2TET C34 58 1.847 3.049 0.438 - 2TET C35 59 1.757 2.706 0.323 - 2TET C36 60 1.829 2.583 0.327 - 2TET C37 61 1.765 2.457 0.340 - 2TET C38 62 1.625 2.451 0.334 - 2TET C39 63 1.555 2.571 0.319 - 2TET C40 64 1.617 2.695 0.309 - 2TET C41 65 1.402 2.562 0.314 - 2TET N2 66 1.348 2.619 0.194 - 2TET C42 67 1.345 2.628 0.444 - 2TET C43 68 1.554 2.990 0.540 - 2TET C44 69 1.458 2.972 0.641 - 2TET H20 70 1.607 2.703 0.793 - 2TET H21 71 1.767 2.732 0.617 - 2TET H22 72 1.978 2.790 0.191 - 2TET H23 73 2.192 3.142 0.306 - 2TET H24 74 2.184 3.198 0.140 - 2TET H25 75 2.302 3.066 0.187 - 2TET H26 76 1.987 3.187 0.353 - 2TET H27 77 1.821 3.121 0.516 - 2TET H28 78 1.937 2.588 0.324 - 2TET H29 79 1.816 2.362 0.353 - 2TET H30 80 1.566 2.362 0.351 - 2TET H31 81 1.554 2.781 0.288 - 2TET H32 82 1.377 2.454 0.317 - 2TET H33 83 1.322 2.718 0.196 - 2TET H34 84 1.236 2.639 0.435 - 2TET H35 85 1.389 2.728 0.452 - 2TET H36 86 1.383 2.585 0.538 - 2TET H37 87 1.536 3.078 0.481 - 2TET H38 88 1.378 3.045 0.650 - 3TET C45 89 1.309 2.549 0.085 - 3TET O5 90 1.321 2.431 0.077 - 3TET C46 91 1.234 2.618 -0.021 - 3TET C47 92 1.219 2.757 -0.034 - 3TET C48 93 1.152 2.815 -0.137 - 3TET C49 94 1.104 2.733 -0.240 - 3TET C50 95 1.037 2.790 -0.359 - 3TET C51 96 1.089 2.895 -0.437 - 3TET C52 97 1.018 2.934 -0.555 - 3TET C53 98 0.897 2.870 -0.602 - 3TET O6 99 0.835 2.921 -0.714 - 3TET C54 100 0.738 2.835 -0.784 - 3TET C55 101 0.857 2.759 -0.525 - 3TET C56 102 0.919 2.732 -0.407 - 3TET C57 103 1.221 2.963 -0.402 - 3TET C58 104 1.335 2.888 -0.394 - 3TET C59 105 1.465 2.953 -0.359 - 3TET C60 106 1.471 3.087 -0.338 - 3TET C61 107 1.350 3.161 -0.351 - 3TET C62 108 1.229 3.101 -0.388 - 3TET C63 109 1.360 3.316 -0.345 - 3TET N3 110 1.454 3.352 -0.449 - 3TET C64 111 1.414 3.364 -0.211 - 3TET C65 112 1.133 2.599 -0.238 - 3TET C66 113 1.192 2.540 -0.127 - 3TET H39 114 1.244 2.825 0.047 - 3TET H40 115 1.129 2.921 -0.127 - 3TET H41 116 1.063 3.009 -0.620 - 3TET H42 117 0.712 2.877 -0.881 - 3TET H43 118 0.647 2.821 -0.725 - 3TET H44 119 0.793 2.742 -0.803 - 3TET H45 120 0.769 2.701 -0.554 - 3TET H46 121 0.877 2.654 -0.344 - 3TET H47 122 1.332 2.782 -0.414 - 3TET H48 123 1.555 2.891 -0.365 - 3TET H49 124 1.560 3.137 -0.301 - 3TET H50 125 1.142 3.166 -0.398 - 3TET H51 126 1.258 3.356 -0.357 - 3TET H52 127 1.514 3.284 -0.496 - 3TET H53 128 1.503 3.305 -0.190 - 3TET H54 129 1.342 3.347 -0.131 - 3TET H55 130 1.441 3.470 -0.214 - 3TET H56 131 1.092 2.538 -0.318 - 3TET H57 132 1.196 2.432 -0.126 - 4TET C67 133 1.449 3.475 -0.513 - 4TET O7 134 1.355 3.550 -0.489 - 4TET C68 135 1.549 3.512 -0.611 - 4TET C69 136 1.670 3.436 -0.621 - 4TET C70 137 1.763 3.469 -0.721 - 4TET C71 138 1.753 3.590 -0.800 - 4TET C72 139 1.862 3.625 -0.892 - 4TET C73 140 1.840 3.681 -1.025 - 4TET C74 141 1.951 3.740 -1.090 - 4TET C75 142 2.081 3.724 -1.039 - 4TET O8 143 2.195 3.766 -1.104 - 4TET C76 144 2.272 3.871 -1.044 - 4TET C77 145 2.099 3.663 -0.917 - 4TET C78 146 1.994 3.617 -0.840 - 4TET C79 147 1.706 3.698 -1.087 - 4TET C80 148 1.621 3.586 -1.100 - 4TET C81 149 1.504 3.594 -1.177 - 4TET C82 150 1.460 3.722 -1.216 - 4TET C83 151 1.532 3.843 -1.192 - 4TET C84 152 1.654 3.826 -1.122 - 4TET C85 153 1.481 3.970 -1.235 - 4TET N4 154 1.583 4.024 -1.320 - 4TET C86 155 1.456 4.067 -1.127 - 4TET C87 156 1.639 3.666 -0.778 - 4TET C88 157 1.528 3.624 -0.698 - 4TET H58 158 1.689 3.354 -0.553 - 4TET H59 159 1.857 3.415 -0.717 - 4TET H60 160 1.941 3.791 -1.185 - 4TET H61 161 2.352 3.909 -1.108 - 4TET H62 162 2.310 3.843 -0.946 - 4TET H63 163 2.210 3.960 -1.029 - 4TET H64 164 2.198 3.648 -0.875 - 4TET H65 165 2.018 3.566 -0.748 - 4TET H66 166 1.652 3.494 -1.051 - 4TET H67 167 1.439 3.508 -1.195 - 4TET H68 168 1.364 3.730 -1.266 - 4TET H69 169 1.719 3.909 -1.097 - 4TET H70 170 1.386 3.955 -1.287 - 4TET H71 171 1.676 3.986 -1.306 - 4TET H72 172 1.549 4.092 -1.075 - 4TET H73 173 1.391 4.018 -1.055 - 4TET H74 174 1.411 4.156 -1.173 - 4TET H75 175 1.622 3.755 -0.839 - 4TET H76 176 1.429 3.670 -0.701 - 5CAP C89 177 1.964 2.528 1.031 - 5CAP O9 178 1.841 2.454 1.022 - 5CAP H77 179 1.937 2.634 1.026 - 5CAP H78 180 2.036 2.490 0.958 - 5CAP H79 181 2.011 2.511 1.129 - 6CAP C90 182 1.440 4.253 -1.651 - 6CAP C91 183 1.379 4.114 -1.624 - 6CAP C92 184 1.421 4.016 -1.737 - 6CAP C93 185 1.226 4.130 -1.614 - 6CAP O10 186 1.419 4.067 -1.490 - 6CAP C94 187 1.547 4.055 -1.451 - 6CAP O11 188 1.646 4.069 -1.520 - 6CAP H80 189 1.397 4.296 -1.742 - 6CAP H81 190 1.548 4.253 -1.667 - 6CAP H82 191 1.415 4.323 -1.572 - 6CAP H83 192 1.371 3.920 -1.725 - 6CAP H84 193 1.528 3.992 -1.737 - 6CAP H85 194 1.399 4.065 -1.832 - 6CAP H86 195 1.188 4.156 -1.712 - 6CAP H87 196 1.179 4.035 -1.585 - 6CAP H88 197 1.199 4.204 -1.537 - 4.37242 4.37242 4.37242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178000.0 - 197 - 1TET C1 1 0.843 1.976 0.155 - 1TET O1 2 0.750 1.998 0.077 - 1TET C2 3 0.864 2.066 0.270 - 1TET C3 4 0.951 2.018 0.370 - 1TET C4 5 0.964 2.095 0.486 - 1TET C5 6 0.908 2.223 0.499 - 1TET C6 7 0.932 2.309 0.624 - 1TET C7 8 0.973 2.446 0.619 - 1TET C8 9 0.993 2.516 0.743 - 1TET C9 10 0.962 2.450 0.867 - 1TET O2 11 0.965 2.516 0.991 - 1TET C10 12 1.013 2.652 1.000 - 1TET C11 13 0.914 2.317 0.865 - 1TET C12 14 0.899 2.246 0.747 - 1TET C13 15 1.001 2.507 0.488 - 1TET C14 16 0.909 2.599 0.434 - 1TET C15 17 0.922 2.634 0.297 - 1TET C16 18 1.036 2.597 0.223 - 1TET C17 19 1.134 2.512 0.280 - 1TET C18 20 1.110 2.462 0.415 - 1TET C19 21 1.257 2.461 0.211 - 1TET N1 22 1.355 2.563 0.185 - 1TET C20 23 1.228 2.394 0.080 - 1TET C21 24 0.821 2.272 0.401 - 1TET C22 25 0.797 2.190 0.289 - 1TET H1 26 0.993 1.918 0.368 - 1TET H2 27 1.033 2.063 0.562 - 1TET H3 28 1.021 2.621 0.744 - 1TET H4 29 1.122 2.647 1.011 - 1TET H5 30 0.981 2.702 1.090 - 1TET H6 31 0.973 2.715 0.920 - 1TET H7 32 0.894 2.262 0.957 - 1TET H8 33 0.862 2.144 0.760 - 1TET H9 34 0.828 2.651 0.484 - 1TET H10 35 0.846 2.695 0.250 - 1TET H11 36 1.056 2.624 0.120 - 1TET H12 37 1.183 2.394 0.456 - 1TET H13 38 1.303 2.386 0.276 - 1TET H14 39 1.349 2.626 0.104 - 1TET H15 40 1.170 2.462 0.016 - 1TET H16 41 1.167 2.306 0.104 - 1TET H17 42 1.315 2.351 0.030 - 1TET H18 43 0.773 2.368 0.412 - 1TET H19 44 0.728 2.230 0.217 - 2TET C23 45 1.467 2.575 0.264 - 2TET O3 46 1.463 2.555 0.380 - 2TET C24 47 1.596 2.622 0.200 - 2TET C25 48 1.603 2.636 0.058 - 2TET C26 49 1.713 2.692 -0.006 - 2TET C27 50 1.827 2.729 0.071 - 2TET C28 51 1.951 2.768 0.005 - 2TET C29 52 2.047 2.860 0.060 - 2TET C30 53 2.160 2.879 -0.019 - 2TET C31 54 2.196 2.813 -0.138 - 2TET O4 55 2.314 2.821 -0.203 - 2TET C32 56 2.426 2.877 -0.132 - 2TET C33 57 2.098 2.727 -0.189 - 2TET C34 58 1.985 2.700 -0.118 - 2TET C35 59 2.027 2.937 0.180 - 2TET C36 60 2.121 2.943 0.287 - 2TET C37 61 2.092 3.024 0.394 - 2TET C38 62 1.977 3.101 0.390 - 2TET C39 63 1.887 3.103 0.288 - 2TET C40 64 1.916 3.024 0.176 - 2TET C41 65 1.763 3.197 0.283 - 2TET N2 66 1.650 3.120 0.238 - 2TET C42 67 1.788 3.314 0.186 - 2TET C43 68 1.824 2.702 0.216 - 2TET C44 69 1.710 2.653 0.278 - 2TET H20 70 1.520 2.599 -0.003 - 2TET H21 71 1.710 2.696 -0.115 - 2TET H22 72 2.233 2.950 0.017 - 2TET H23 73 2.411 2.982 -0.103 - 2TET H24 74 2.512 2.875 -0.198 - 2TET H25 75 2.440 2.817 -0.042 - 2TET H26 76 2.114 2.673 -0.281 - 2TET H27 77 1.917 2.625 -0.158 - 2TET H28 78 2.220 2.897 0.280 - 2TET H29 79 2.163 3.038 0.475 - 2TET H30 80 1.944 3.165 0.472 - 2TET H31 81 1.857 3.029 0.085 - 2TET H32 82 1.739 3.234 0.383 - 2TET H33 83 1.666 3.040 0.177 - 2TET H34 84 1.843 3.395 0.234 - 2TET H35 85 1.695 3.355 0.147 - 2TET H36 86 1.844 3.288 0.096 - 2TET H37 87 1.923 2.710 0.260 - 2TET H38 88 1.704 2.634 0.385 - 3TET C45 89 1.521 3.141 0.271 - 3TET O5 90 1.492 3.220 0.360 - 3TET C46 91 1.413 3.072 0.196 - 3TET C47 92 1.279 3.093 0.230 - 3TET C48 93 1.179 3.040 0.150 - 3TET C49 94 1.206 2.967 0.036 - 3TET C50 95 1.095 2.937 -0.056 - 3TET C51 96 1.098 2.953 -0.195 - 3TET C52 97 0.991 2.900 -0.272 - 3TET C53 98 0.879 2.839 -0.210 - 3TET O6 99 0.776 2.794 -0.287 - 3TET C54 100 0.688 2.687 -0.251 - 3TET C55 101 0.880 2.816 -0.072 - 3TET C56 102 0.991 2.867 0.003 - 3TET C57 103 1.205 3.028 -0.265 - 3TET C58 104 1.260 2.975 -0.383 - 3TET C59 105 1.360 3.043 -0.451 - 3TET C60 106 1.411 3.163 -0.401 - 3TET C61 107 1.356 3.220 -0.291 - 3TET C62 108 1.255 3.152 -0.215 - 3TET C63 109 1.411 3.355 -0.240 - 3TET N3 110 1.440 3.451 -0.348 - 3TET C64 111 1.545 3.330 -0.169 - 3TET C65 112 1.344 2.942 0.002 - 3TET C66 113 1.446 2.997 0.083 - 3TET H39 114 1.254 3.156 0.315 - 3TET H40 115 1.076 3.066 0.176 - 3TET H41 116 0.982 2.910 -0.380 - 3TET H42 117 0.622 2.664 -0.336 - 3TET H43 118 0.618 2.710 -0.170 - 3TET H44 119 0.744 2.598 -0.223 - 3TET H45 120 0.807 2.760 -0.015 - 3TET H46 121 0.996 2.845 0.109 - 3TET H47 122 1.215 2.888 -0.429 - 3TET H48 123 1.398 3.013 -0.548 - 3TET H49 124 1.487 3.208 -0.464 - 3TET H50 125 1.214 3.210 -0.134 - 3TET H51 126 1.340 3.389 -0.164 - 3TET H52 127 1.514 3.420 -0.411 - 3TET H53 128 1.552 3.236 -0.112 - 3TET H54 129 1.570 3.416 -0.105 - 3TET H55 130 1.622 3.320 -0.246 - 3TET H56 131 1.374 2.899 -0.093 - 3TET H57 132 1.548 2.983 0.051 - 4TET C67 133 1.440 3.585 -0.311 - 4TET O7 134 1.402 3.615 -0.200 - 4TET C68 135 1.477 3.681 -0.413 - 4TET C69 136 1.486 3.821 -0.393 - 4TET C70 137 1.526 3.908 -0.490 - 4TET C71 138 1.536 3.863 -0.626 - 4TET C72 139 1.572 3.953 -0.736 - 4TET C73 140 1.680 3.924 -0.829 - 4TET C74 141 1.709 4.024 -0.917 - 4TET C75 142 1.644 4.154 -0.920 - 4TET O8 143 1.679 4.261 -1.003 - 4TET C76 144 1.727 4.229 -1.129 - 4TET C77 145 1.541 4.174 -0.835 - 4TET C78 146 1.499 4.071 -0.742 - 4TET C79 147 1.766 3.804 -0.833 - 4TET C80 148 1.782 3.736 -0.956 - 4TET C81 149 1.865 3.625 -0.958 - 4TET C82 150 1.928 3.576 -0.844 - 4TET C83 151 1.914 3.641 -0.719 - 4TET C84 152 1.829 3.757 -0.715 - 4TET C85 153 1.978 3.575 -0.598 - 4TET N4 154 1.878 3.504 -0.520 - 4TET C86 155 2.052 3.680 -0.513 - 4TET C87 156 1.503 3.728 -0.654 - 4TET C88 157 1.469 3.641 -0.548 - 4TET H58 158 1.461 3.866 -0.297 - 4TET H59 159 1.531 4.013 -0.463 - 4TET H60 160 1.796 4.006 -0.980 - 4TET H61 161 1.834 4.252 -1.129 - 4TET H62 162 1.679 4.296 -1.199 - 4TET H63 163 1.704 4.126 -1.154 - 4TET H64 164 1.492 4.271 -0.829 - 4TET H65 165 1.419 4.086 -0.669 - 4TET H66 166 1.742 3.765 -1.051 - 4TET H67 167 1.889 3.569 -1.048 - 4TET H68 168 2.000 3.493 -0.848 - 4TET H69 169 1.820 3.805 -0.618 - 4TET H70 170 2.064 3.515 -0.626 - 4TET H71 171 1.828 3.555 -0.446 - 4TET H72 172 2.128 3.722 -0.579 - 4TET H73 173 2.098 3.643 -0.421 - 4TET H74 174 1.984 3.757 -0.475 - 4TET H75 175 1.514 3.693 -0.755 - 4TET H76 176 1.445 3.539 -0.573 - 5CAP C89 177 0.928 1.826 0.011 - 5CAP O9 178 0.938 1.876 0.141 - 5CAP H77 179 0.940 1.899 -0.070 - 5CAP H78 180 0.840 1.765 -0.011 - 5CAP H79 181 1.010 1.758 -0.017 - 6CAP C90 182 1.817 3.206 -0.885 - 6CAP C91 183 1.738 3.251 -0.760 - 6CAP C92 184 1.708 3.121 -0.687 - 6CAP C93 185 1.601 3.321 -0.799 - 6CAP O10 186 1.834 3.337 -0.690 - 6CAP C94 187 1.799 3.403 -0.573 - 6CAP O11 188 1.703 3.372 -0.500 - 6CAP H80 189 1.902 3.139 -0.869 - 6CAP H81 190 1.853 3.291 -0.944 - 6CAP H82 191 1.755 3.138 -0.945 - 6CAP H83 192 1.650 3.046 -0.742 - 6CAP H84 193 1.650 3.143 -0.598 - 6CAP H85 194 1.799 3.069 -0.656 - 6CAP H86 195 1.609 3.424 -0.836 - 6CAP H87 196 1.545 3.274 -0.880 - 6CAP H88 197 1.535 3.310 -0.711 - 4.37341 4.37341 4.37341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182000.0 - 197 - 1TET C1 1 1.008 2.665 0.941 - 1TET O1 2 0.959 2.776 0.952 - 1TET C2 3 1.057 2.628 0.805 - 1TET C3 4 1.050 2.716 0.694 - 1TET C4 5 1.102 2.678 0.569 - 1TET C5 6 1.173 2.562 0.556 - 1TET C6 7 1.232 2.532 0.425 - 1TET C7 8 1.316 2.630 0.356 - 1TET C8 9 1.360 2.588 0.226 - 1TET C9 10 1.327 2.466 0.166 - 1TET O2 11 1.371 2.441 0.039 - 1TET C10 12 1.295 2.358 -0.043 - 1TET C11 13 1.252 2.373 0.237 - 1TET C12 14 1.206 2.407 0.369 - 1TET C13 15 1.355 2.760 0.418 - 1TET C14 16 1.412 2.764 0.544 - 1TET C15 17 1.451 2.889 0.598 - 1TET C16 18 1.426 3.007 0.529 - 1TET C17 19 1.378 3.003 0.396 - 1TET C18 20 1.333 2.878 0.343 - 1TET C19 21 1.386 3.129 0.313 - 1TET N1 22 1.529 3.151 0.292 - 1TET C20 23 1.318 3.244 0.373 - 1TET C21 24 1.176 2.472 0.668 - 1TET C22 25 1.127 2.506 0.793 - 1TET H1 26 1.007 2.816 0.695 - 1TET H2 27 1.086 2.747 0.488 - 1TET H3 28 1.414 2.658 0.163 - 1TET H4 29 1.279 2.260 0.004 - 1TET H5 30 1.331 2.348 -0.146 - 1TET H6 31 1.200 2.413 -0.051 - 1TET H7 32 1.217 2.274 0.207 - 1TET H8 33 1.151 2.331 0.424 - 1TET H9 34 1.427 2.673 0.602 - 1TET H10 35 1.494 2.895 0.698 - 1TET H11 36 1.458 3.104 0.565 - 1TET H12 37 1.287 2.875 0.244 - 1TET H13 38 1.334 3.109 0.219 - 1TET H14 39 1.589 3.158 0.374 - 1TET H15 40 1.377 3.295 0.451 - 1TET H16 41 1.228 3.209 0.423 - 1TET H17 42 1.293 3.316 0.295 - 1TET H18 43 1.230 2.380 0.655 - 1TET H19 44 1.149 2.443 0.879 - 2TET C23 45 1.597 3.107 0.181 - 2TET O3 46 1.528 3.093 0.077 - 2TET C24 47 1.734 3.052 0.191 - 2TET C25 48 1.809 3.019 0.070 - 2TET C26 49 1.934 2.950 0.081 - 2TET C27 50 1.993 2.923 0.208 - 2TET C28 51 2.126 2.865 0.213 - 2TET C29 52 2.178 2.755 0.137 - 2TET C30 53 2.315 2.724 0.152 - 2TET C31 54 2.396 2.799 0.240 - 2TET O4 55 2.525 2.767 0.273 - 2TET C32 56 2.586 2.650 0.227 - 2TET C33 57 2.347 2.911 0.298 - 2TET C34 58 2.213 2.940 0.297 - 2TET C35 59 2.094 2.667 0.057 - 2TET C36 60 2.140 2.607 -0.058 - 2TET C37 61 2.063 2.519 -0.136 - 2TET C38 62 1.926 2.495 -0.097 - 2TET C39 63 1.874 2.554 0.016 - 2TET C40 64 1.959 2.638 0.090 - 2TET C41 65 1.738 2.523 0.061 - 2TET N2 66 1.647 2.616 -0.006 - 2TET C42 67 1.716 2.553 0.212 - 2TET C43 68 1.919 2.946 0.319 - 2TET C44 69 1.785 3.001 0.316 - 2TET H20 70 1.766 3.051 -0.023 - 2TET H21 71 1.991 2.913 -0.004 - 2TET H22 72 2.348 2.632 0.104 - 2TET H23 73 2.538 2.597 0.144 - 2TET H24 74 2.592 2.580 0.310 - 2TET H25 75 2.686 2.672 0.185 - 2TET H26 76 2.409 2.965 0.369 - 2TET H27 77 2.170 3.023 0.353 - 2TET H28 78 2.243 2.621 -0.086 - 2TET H29 79 2.099 2.486 -0.232 - 2TET H30 80 1.865 2.444 -0.172 - 2TET H31 81 1.926 2.690 0.180 - 2TET H32 82 1.703 2.420 0.052 - 2TET H33 83 1.607 2.695 0.045 - 2TET H34 84 1.785 2.499 0.278 - 2TET H35 85 1.615 2.525 0.242 - 2TET H36 86 1.720 2.660 0.233 - 2TET H37 87 1.964 2.916 0.414 - 2TET H38 88 1.736 3.005 0.413 - 3TET C45 89 1.574 2.586 -0.120 - 3TET O5 90 1.609 2.486 -0.185 - 3TET C46 91 1.465 2.672 -0.166 - 3TET C47 92 1.456 2.807 -0.124 - 3TET C48 93 1.346 2.886 -0.152 - 3TET C49 94 1.241 2.846 -0.236 - 3TET C50 95 1.125 2.931 -0.259 - 3TET C51 96 1.075 2.970 -0.383 - 3TET C52 97 0.977 3.061 -0.397 - 3TET C53 98 0.907 3.112 -0.283 - 3TET O6 99 0.802 3.195 -0.306 - 3TET C54 100 0.739 3.262 -0.196 - 3TET C55 101 0.958 3.075 -0.154 - 3TET C56 102 1.066 2.984 -0.145 - 3TET C57 103 1.139 2.931 -0.517 - 3TET C58 104 1.057 2.882 -0.621 - 3TET C59 105 1.099 2.858 -0.751 - 3TET C60 106 1.232 2.879 -0.777 - 3TET C61 107 1.327 2.919 -0.680 - 3TET C62 108 1.276 2.943 -0.545 - 3TET C63 109 1.476 2.927 -0.713 - 3TET N3 110 1.507 3.067 -0.688 - 3TET C64 111 1.512 2.899 -0.863 - 3TET C65 112 1.255 2.717 -0.285 - 3TET C66 113 1.362 2.629 -0.252 - 3TET H39 114 1.534 2.863 -0.075 - 3TET H40 115 1.343 2.980 -0.099 - 3TET H41 116 0.944 3.099 -0.493 - 3TET H42 117 0.674 3.193 -0.143 - 3TET H43 118 0.672 3.344 -0.228 - 3TET H44 119 0.819 3.303 -0.133 - 3TET H45 120 0.922 3.111 -0.059 - 3TET H46 121 1.104 2.958 -0.047 - 3TET H47 122 0.954 2.861 -0.594 - 3TET H48 123 1.027 2.820 -0.822 - 3TET H49 124 1.270 2.863 -0.876 - 3TET H50 125 1.341 2.987 -0.470 - 3TET H51 126 1.526 2.857 -0.645 - 3TET H52 127 1.431 3.133 -0.698 - 3TET H53 128 1.492 2.795 -0.889 - 3TET H54 129 1.620 2.912 -0.876 - 3TET H55 130 1.457 2.963 -0.932 - 3TET H56 131 1.176 2.677 -0.348 - 3TET H57 132 1.374 2.528 -0.289 - 4TET C67 133 1.627 3.116 -0.632 - 4TET O7 134 1.721 3.032 -0.634 - 4TET C68 135 1.641 3.244 -0.568 - 4TET C69 136 1.757 3.322 -0.579 - 4TET C70 137 1.767 3.448 -0.518 - 4TET C71 138 1.666 3.503 -0.442 - 4TET C72 139 1.682 3.642 -0.384 - 4TET C73 140 1.591 3.751 -0.392 - 4TET C74 141 1.622 3.877 -0.338 - 4TET C75 142 1.734 3.902 -0.264 - 4TET O8 143 1.745 4.018 -0.192 - 4TET C76 144 1.840 4.037 -0.083 - 4TET C77 145 1.835 3.792 -0.265 - 4TET C78 146 1.801 3.677 -0.332 - 4TET C79 147 1.458 3.740 -0.466 - 4TET C80 148 1.341 3.797 -0.410 - 4TET C81 149 1.224 3.800 -0.482 - 4TET C82 150 1.225 3.753 -0.617 - 4TET C83 151 1.340 3.692 -0.675 - 4TET C84 152 1.456 3.693 -0.597 - 4TET C85 153 1.339 3.638 -0.814 - 4TET N4 154 1.378 3.505 -0.795 - 4TET C86 155 1.449 3.698 -0.897 - 4TET C87 156 1.553 3.429 -0.434 - 4TET C88 157 1.533 3.302 -0.498 - 4TET H58 158 1.840 3.272 -0.628 - 4TET H59 159 1.857 3.508 -0.527 - 4TET H60 160 1.542 3.948 -0.330 - 4TET H61 161 1.943 4.037 -0.120 - 4TET H62 162 1.831 3.957 -0.011 - 4TET H63 163 1.829 4.138 -0.040 - 4TET H64 164 1.932 3.793 -0.217 - 4TET H65 165 1.891 3.616 -0.333 - 4TET H66 166 1.344 3.848 -0.315 - 4TET H67 167 1.140 3.852 -0.439 - 4TET H68 168 1.128 3.753 -0.667 - 4TET H69 169 1.546 3.646 -0.634 - 4TET H70 170 1.241 3.647 -0.864 - 4TET H71 171 1.437 3.492 -0.713 - 4TET H72 172 1.548 3.673 -0.859 - 4TET H73 173 1.436 3.807 -0.894 - 4TET H74 174 1.437 3.664 -1.000 - 4TET H75 175 1.463 3.474 -0.394 - 4TET H76 176 1.432 3.263 -0.494 - 5CAP C89 177 0.988 2.623 1.168 - 5CAP O9 178 1.019 2.574 1.037 - 5CAP H77 179 1.006 2.543 1.241 - 5CAP H78 180 0.883 2.647 1.184 - 5CAP H79 181 1.045 2.714 1.191 - 6CAP C90 182 1.177 3.171 -0.984 - 6CAP C91 183 1.099 3.270 -0.897 - 6CAP C92 184 1.048 3.214 -0.764 - 6CAP C93 185 0.978 3.304 -0.981 - 6CAP O10 186 1.172 3.398 -0.874 - 6CAP C94 187 1.289 3.400 -0.810 - 6CAP O11 188 1.351 3.305 -0.764 - 6CAP H80 189 1.226 3.225 -1.066 - 6CAP H81 190 1.114 3.089 -1.019 - 6CAP H82 191 1.262 3.129 -0.931 - 6CAP H83 192 1.007 3.112 -0.765 - 6CAP H84 193 0.970 3.276 -0.719 - 6CAP H85 194 1.126 3.204 -0.687 - 6CAP H86 195 0.917 3.221 -1.018 - 6CAP H87 196 0.910 3.372 -0.928 - 6CAP H88 197 1.019 3.356 -1.069 - 4.36521 4.36521 4.36521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186000.0 - 197 - 1TET C1 1 1.727 3.390 0.456 - 1TET O1 2 1.786 3.398 0.564 - 1TET C2 3 1.600 3.317 0.434 - 1TET C3 4 1.541 3.309 0.304 - 1TET C4 5 1.422 3.225 0.284 - 1TET C5 6 1.365 3.161 0.395 - 1TET C6 7 1.245 3.074 0.385 - 1TET C7 8 1.243 2.956 0.304 - 1TET C8 9 1.123 2.889 0.296 - 1TET C9 10 1.009 2.936 0.365 - 1TET O2 11 0.899 2.855 0.362 - 1TET C10 12 0.770 2.903 0.382 - 1TET C11 13 1.013 3.056 0.435 - 1TET C12 14 1.134 3.120 0.453 - 1TET C13 15 1.356 2.917 0.215 - 1TET C14 16 1.487 2.909 0.260 - 1TET C15 17 1.584 2.888 0.167 - 1TET C16 18 1.557 2.854 0.039 - 1TET C17 19 1.426 2.843 -0.008 - 1TET C18 20 1.326 2.886 0.084 - 1TET C19 21 1.394 2.782 -0.139 - 1TET N1 22 1.454 2.656 -0.160 - 1TET C20 23 1.449 2.871 -0.251 - 1TET C21 24 1.422 3.171 0.519 - 1TET C22 25 1.544 3.249 0.541 - 1TET H1 26 1.588 3.352 0.216 - 1TET H2 27 1.375 3.222 0.187 - 1TET H3 28 1.103 2.796 0.244 - 1TET H4 29 0.699 2.824 0.411 - 1TET H5 30 0.737 2.955 0.291 - 1TET H6 31 0.772 2.976 0.464 - 1TET H7 32 0.925 3.102 0.479 - 1TET H8 33 1.142 3.207 0.517 - 1TET H9 34 1.516 2.933 0.362 - 1TET H10 35 1.689 2.888 0.197 - 1TET H11 36 1.639 2.829 -0.027 - 1TET H12 37 1.223 2.895 0.050 - 1TET H13 38 1.285 2.778 -0.148 - 1TET H14 39 1.542 2.643 -0.110 - 1TET H15 40 1.558 2.861 -0.254 - 1TET H16 41 1.427 2.978 -0.236 - 1TET H17 42 1.413 2.834 -0.348 - 1TET H18 43 1.375 3.111 0.595 - 1TET H19 44 1.584 3.251 0.643 - 2TET C23 45 1.387 2.550 -0.206 - 2TET O3 46 1.281 2.563 -0.261 - 2TET C24 47 1.443 2.414 -0.210 - 2TET C25 48 1.578 2.392 -0.259 - 2TET C26 49 1.616 2.264 -0.282 - 2TET C27 50 1.539 2.149 -0.245 - 2TET C28 51 1.594 2.008 -0.266 - 2TET C29 52 1.732 1.968 -0.253 - 2TET C30 53 1.762 1.840 -0.290 - 2TET C31 54 1.671 1.747 -0.335 - 2TET O4 55 1.721 1.626 -0.370 - 2TET C32 56 1.629 1.519 -0.383 - 2TET C33 57 1.540 1.785 -0.340 - 2TET C34 58 1.497 1.915 -0.311 - 2TET C35 59 1.841 2.059 -0.201 - 2TET C36 60 1.967 2.067 -0.268 - 2TET C37 61 2.057 2.171 -0.229 - 2TET C38 62 2.028 2.256 -0.123 - 2TET C39 63 1.908 2.240 -0.058 - 2TET C40 64 1.820 2.138 -0.089 - 2TET C41 65 1.873 2.337 0.048 - 2TET N2 66 1.914 2.474 0.023 - 2TET C42 67 1.924 2.290 0.189 - 2TET C43 68 1.410 2.170 -0.196 - 2TET C44 69 1.363 2.299 -0.187 - 2TET H20 70 1.639 2.480 -0.278 - 2TET H21 71 1.710 2.245 -0.332 - 2TET H22 72 1.860 1.793 -0.278 - 2TET H23 73 1.577 1.511 -0.287 - 2TET H24 74 1.687 1.429 -0.408 - 2TET H25 75 1.562 1.537 -0.467 - 2TET H26 76 1.463 1.718 -0.377 - 2TET H27 77 1.395 1.945 -0.328 - 2TET H28 78 1.989 2.001 -0.351 - 2TET H29 79 2.147 2.196 -0.282 - 2TET H30 80 2.089 2.344 -0.104 - 2TET H31 81 1.720 2.132 -0.048 - 2TET H32 82 1.765 2.338 0.064 - 2TET H33 83 1.998 2.502 0.074 - 2TET H34 84 1.887 2.187 0.200 - 2TET H35 85 1.886 2.357 0.266 - 2TET H36 86 2.033 2.295 0.188 - 2TET H37 87 1.351 2.090 -0.155 - 2TET H38 88 1.272 2.320 -0.133 - 3TET C45 89 1.839 2.576 -0.029 - 3TET O5 90 1.731 2.553 -0.073 - 3TET C46 91 1.885 2.719 0.000 - 3TET C47 92 1.892 2.814 -0.108 - 3TET C48 93 1.930 2.949 -0.077 - 3TET C49 94 1.980 2.983 0.047 - 3TET C50 95 2.027 3.122 0.072 - 3TET C51 96 1.955 3.236 0.026 - 3TET C52 97 2.002 3.360 0.063 - 3TET C53 98 2.120 3.382 0.130 - 3TET O6 99 2.165 3.510 0.142 - 3TET C54 100 2.306 3.546 0.117 - 3TET C55 101 2.189 3.271 0.184 - 3TET C56 102 2.145 3.139 0.154 - 3TET C57 103 1.826 3.233 -0.041 - 3TET C58 104 1.713 3.169 0.018 - 3TET C59 105 1.588 3.163 -0.052 - 3TET C60 106 1.582 3.215 -0.175 - 3TET C61 107 1.692 3.278 -0.237 - 3TET C62 108 1.816 3.285 -0.170 - 3TET C63 109 1.673 3.334 -0.373 - 3TET N3 110 1.556 3.422 -0.387 - 3TET C64 111 1.638 3.223 -0.472 - 3TET C65 112 1.994 2.882 0.140 - 3TET C66 113 1.944 2.755 0.121 - 3TET H39 114 1.864 2.786 -0.210 - 3TET H40 115 1.919 3.018 -0.161 - 3TET H41 116 1.942 3.446 0.034 - 3TET H42 117 2.359 3.529 0.212 - 3TET H43 118 2.331 3.649 0.092 - 3TET H44 119 2.343 3.482 0.037 - 3TET H45 120 2.286 3.295 0.224 - 3TET H46 121 2.202 3.058 0.197 - 3TET H47 122 1.710 3.125 0.118 - 3TET H48 123 1.500 3.122 -0.004 - 3TET H49 124 1.488 3.200 -0.227 - 3TET H50 125 1.899 3.332 -0.222 - 3TET H51 126 1.763 3.378 -0.417 - 3TET H52 127 1.467 3.381 -0.415 - 3TET H53 128 1.533 3.196 -0.463 - 3TET H54 129 1.702 3.138 -0.447 - 3TET H55 130 1.666 3.250 -0.575 - 3TET H56 131 2.042 2.911 0.234 - 3TET H57 132 1.946 2.693 0.210 - 4TET C67 133 1.559 3.552 -0.350 - 4TET O7 134 1.669 3.602 -0.334 - 4TET C68 135 1.436 3.629 -0.334 - 4TET C69 136 1.428 3.768 -0.368 - 4TET C70 137 1.313 3.838 -0.357 - 4TET C71 138 1.199 3.774 -0.310 - 4TET C72 139 1.070 3.846 -0.298 - 4TET C73 140 0.941 3.811 -0.357 - 4TET C74 141 0.835 3.897 -0.332 - 4TET C75 142 0.845 4.016 -0.257 - 4TET O8 143 0.730 4.093 -0.259 - 4TET C76 144 0.726 4.207 -0.178 - 4TET C77 145 0.966 4.045 -0.198 - 4TET C78 146 1.077 3.963 -0.223 - 4TET C79 147 0.913 3.684 -0.431 - 4TET C80 148 0.804 3.608 -0.399 - 4TET C81 149 0.779 3.487 -0.460 - 4TET C82 150 0.872 3.445 -0.561 - 4TET C83 151 0.979 3.522 -0.603 - 4TET C84 152 0.994 3.653 -0.541 - 4TET C85 153 1.076 3.460 -0.703 - 4TET N4 154 1.202 3.407 -0.640 - 4TET C86 155 1.126 3.568 -0.806 - 4TET C87 156 1.198 3.641 -0.267 - 4TET C88 157 1.320 3.566 -0.286 - 4TET H58 158 1.514 3.824 -0.403 - 4TET H59 159 1.313 3.942 -0.389 - 4TET H60 160 0.744 3.881 -0.389 - 4TET H61 161 0.801 4.281 -0.207 - 4TET H62 162 0.735 4.170 -0.076 - 4TET H63 163 0.631 4.258 -0.197 - 4TET H64 164 0.978 4.138 -0.143 - 4TET H65 165 1.174 3.991 -0.184 - 4TET H66 166 0.742 3.631 -0.312 - 4TET H67 167 0.701 3.418 -0.429 - 4TET H68 168 0.849 3.355 -0.616 - 4TET H69 169 1.070 3.728 -0.562 - 4TET H70 170 1.032 3.372 -0.751 - 4TET H71 171 1.277 3.475 -0.628 - 4TET H72 172 1.189 3.518 -0.880 - 4TET H73 173 1.191 3.643 -0.762 - 4TET H74 174 1.044 3.612 -0.862 - 4TET H75 175 1.114 3.588 -0.225 - 4TET H76 176 1.330 3.461 -0.264 - 5CAP C89 177 1.897 3.514 0.351 - 5CAP O9 178 1.775 3.443 0.342 - 5CAP H77 179 1.984 3.447 0.354 - 5CAP H78 180 1.898 3.586 0.434 - 5CAP H79 181 1.902 3.571 0.258 - 6CAP C90 182 1.030 3.196 -0.310 - 6CAP C91 183 1.071 3.127 -0.436 - 6CAP C92 184 0.960 3.034 -0.485 - 6CAP C93 185 1.198 3.036 -0.404 - 6CAP O10 186 1.099 3.213 -0.546 - 6CAP C94 187 1.195 3.309 -0.546 - 6CAP O11 188 1.286 3.316 -0.462 - 6CAP H80 189 1.117 3.234 -0.254 - 6CAP H81 190 0.985 3.121 -0.244 - 6CAP H82 191 0.964 3.279 -0.338 - 6CAP H83 192 0.877 3.097 -0.520 - 6CAP H84 193 0.926 2.970 -0.404 - 6CAP H85 194 0.993 2.977 -0.572 - 6CAP H86 195 1.181 2.954 -0.335 - 6CAP H87 196 1.230 2.984 -0.495 - 6CAP H88 197 1.279 3.100 -0.365 - 4.36792 4.36792 4.36792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190000.0 - 197 - 1TET C1 1 0.956 2.600 -0.013 - 1TET O1 2 0.896 2.524 0.061 - 1TET C2 3 0.976 2.738 0.037 - 1TET C3 4 0.971 2.772 0.176 - 1TET C4 5 0.993 2.903 0.223 - 1TET C5 6 1.038 3.003 0.134 - 1TET C6 7 1.073 3.148 0.180 - 1TET C7 8 1.134 3.179 0.301 - 1TET C8 9 1.140 3.311 0.336 - 1TET C9 10 1.099 3.421 0.261 - 1TET O2 11 1.102 3.547 0.318 - 1TET C10 12 1.111 3.659 0.227 - 1TET C11 13 1.039 3.388 0.142 - 1TET C12 14 1.023 3.255 0.101 - 1TET C13 15 1.202 3.075 0.390 - 1TET C14 16 1.193 3.082 0.530 - 1TET C15 17 1.250 2.991 0.616 - 1TET C16 18 1.326 2.885 0.561 - 1TET C17 19 1.343 2.877 0.422 - 1TET C18 20 1.281 2.972 0.342 - 1TET C19 21 1.426 2.756 0.358 - 1TET N1 22 1.540 2.803 0.278 - 1TET C20 23 1.336 2.658 0.271 - 1TET C21 24 1.062 2.963 0.003 - 1TET C22 25 1.027 2.838 -0.047 - 1TET H1 26 0.930 2.701 0.248 - 1TET H2 27 0.983 2.909 0.331 - 1TET H3 28 1.188 3.341 0.429 - 1TET H4 29 1.014 3.671 0.178 - 1TET H5 30 1.183 3.639 0.147 - 1TET H6 31 1.142 3.751 0.277 - 1TET H7 32 0.999 3.467 0.079 - 1TET H8 33 0.971 3.234 0.008 - 1TET H9 34 1.140 3.165 0.577 - 1TET H10 35 1.234 2.997 0.723 - 1TET H11 36 1.365 2.804 0.623 - 1TET H12 37 1.296 2.959 0.235 - 1TET H13 38 1.462 2.697 0.444 - 1TET H14 39 1.528 2.814 0.176 - 1TET H15 40 1.300 2.704 0.179 - 1TET H16 41 1.243 2.640 0.325 - 1TET H17 42 1.387 2.562 0.255 - 1TET H18 43 1.106 3.035 -0.066 - 1TET H19 44 1.043 2.818 -0.152 - 2TET C23 45 1.664 2.833 0.333 - 2TET O3 46 1.673 2.827 0.453 - 2TET C24 47 1.783 2.859 0.251 - 2TET C25 48 1.766 2.894 0.114 - 2TET C26 49 1.875 2.934 0.035 - 2TET C27 50 2.003 2.948 0.095 - 2TET C28 51 2.120 2.985 0.009 - 2TET C29 52 2.156 2.907 -0.106 - 2TET C30 53 2.253 2.955 -0.191 - 2TET C31 54 2.321 3.076 -0.164 - 2TET O4 55 2.431 3.127 -0.227 - 2TET C32 56 2.455 3.084 -0.362 - 2TET C33 57 2.294 3.140 -0.047 - 2TET C34 58 2.200 3.094 0.041 - 2TET C35 59 2.091 2.782 -0.143 - 2TET C36 60 2.091 2.683 -0.047 - 2TET C37 61 2.044 2.554 -0.067 - 2TET C38 62 2.000 2.522 -0.197 - 2TET C39 63 1.994 2.621 -0.297 - 2TET C40 64 2.040 2.752 -0.268 - 2TET C41 65 1.959 2.590 -0.437 - 2TET N2 66 1.812 2.556 -0.445 - 2TET C42 67 2.037 2.467 -0.486 - 2TET C43 68 2.017 2.918 0.232 - 2TET C44 69 1.912 2.870 0.308 - 2TET H20 70 1.674 2.886 0.056 - 2TET H21 71 1.856 2.951 -0.070 - 2TET H22 72 2.282 2.892 -0.276 - 2TET H23 73 2.358 3.082 -0.411 - 2TET H24 74 2.505 2.987 -0.368 - 2TET H25 75 2.509 3.166 -0.409 - 2TET H26 76 2.350 3.231 -0.025 - 2TET H27 77 2.176 3.143 0.134 - 2TET H28 78 2.127 2.709 0.051 - 2TET H29 79 2.055 2.476 0.007 - 2TET H30 80 1.987 2.417 -0.223 - 2TET H31 81 2.051 2.826 -0.348 - 2TET H32 82 1.982 2.676 -0.501 - 2TET H33 83 1.761 2.539 -0.359 - 2TET H34 84 2.145 2.479 -0.472 - 2TET H35 85 2.017 2.444 -0.592 - 2TET H36 86 2.002 2.375 -0.438 - 2TET H37 87 2.113 2.936 0.279 - 2TET H38 88 1.927 2.848 0.413 - 3TET C45 89 1.733 2.569 -0.562 - 3TET O5 90 1.783 2.630 -0.655 - 3TET C46 91 1.591 2.539 -0.555 - 3TET C47 92 1.505 2.592 -0.653 - 3TET C48 93 1.369 2.568 -0.642 - 3TET C49 94 1.317 2.495 -0.533 - 3TET C50 95 1.173 2.473 -0.520 - 3TET C51 96 1.076 2.585 -0.506 - 3TET C52 97 0.941 2.556 -0.526 - 3TET C53 98 0.897 2.418 -0.554 - 3TET O6 99 0.764 2.390 -0.585 - 3TET C54 100 0.667 2.477 -0.518 - 3TET C55 101 0.988 2.313 -0.568 - 3TET C56 102 1.128 2.338 -0.552 - 3TET C57 103 1.124 2.715 -0.466 - 3TET C58 104 1.061 2.825 -0.523 - 3TET C59 105 1.102 2.953 -0.483 - 3TET C60 106 1.198 2.972 -0.386 - 3TET C61 107 1.275 2.865 -0.339 - 3TET C62 108 1.235 2.735 -0.376 - 3TET C63 109 1.387 2.882 -0.249 - 3TET N3 110 1.392 3.012 -0.185 - 3TET C64 111 1.511 2.864 -0.328 - 3TET C65 112 1.406 2.420 -0.456 - 3TET C66 113 1.537 2.450 -0.463 - 3TET H39 114 1.541 2.659 -0.730 - 3TET H40 115 1.299 2.620 -0.709 - 3TET H41 116 0.871 2.638 -0.515 - 3TET H42 117 0.663 2.569 -0.577 - 3TET H43 118 0.696 2.499 -0.415 - 3TET H44 119 0.570 2.425 -0.520 - 3TET H45 120 0.964 2.213 -0.605 - 3TET H46 121 1.189 2.251 -0.570 - 3TET H47 122 0.980 2.817 -0.594 - 3TET H48 123 1.053 3.040 -0.524 - 3TET H49 124 1.218 3.075 -0.356 - 3TET H50 125 1.289 2.651 -0.334 - 3TET H51 126 1.378 2.801 -0.174 - 3TET H52 127 1.389 3.100 -0.238 - 3TET H53 128 1.521 2.939 -0.406 - 3TET H54 129 1.505 2.767 -0.379 - 3TET H55 130 1.599 2.886 -0.267 - 3TET H56 131 1.365 2.350 -0.384 - 3TET H57 132 1.605 2.405 -0.391 - 4TET C67 133 1.423 3.031 -0.050 - 4TET O7 134 1.455 2.934 0.017 - 4TET C68 135 1.425 3.167 0.014 - 4TET C69 136 1.353 3.276 -0.038 - 4TET C70 137 1.356 3.401 0.029 - 4TET C71 138 1.432 3.423 0.141 - 4TET C72 139 1.439 3.552 0.207 - 4TET C73 140 1.437 3.679 0.142 - 4TET C74 141 1.463 3.800 0.219 - 4TET C75 142 1.485 3.795 0.352 - 4TET O8 143 1.518 3.913 0.421 - 4TET C76 144 1.618 3.919 0.532 - 4TET C77 145 1.481 3.672 0.418 - 4TET C78 146 1.464 3.551 0.347 - 4TET C79 147 1.426 3.699 -0.004 - 4TET C80 148 1.328 3.788 -0.052 - 4TET C81 149 1.306 3.812 -0.186 - 4TET C82 150 1.389 3.740 -0.272 - 4TET C83 151 1.495 3.662 -0.229 - 4TET C84 152 1.519 3.642 -0.094 - 4TET C85 153 1.575 3.580 -0.327 - 4TET N4 154 1.547 3.438 -0.299 - 4TET C86 155 1.724 3.598 -0.319 - 4TET C87 156 1.504 3.314 0.193 - 4TET C88 157 1.501 3.188 0.128 - 4TET H58 158 1.285 3.269 -0.122 - 4TET H59 159 1.290 3.477 -0.013 - 4TET H60 160 1.466 3.897 0.169 - 4TET H61 161 1.714 3.915 0.479 - 4TET H62 162 1.610 3.838 0.605 - 4TET H63 163 1.620 4.013 0.585 - 4TET H64 164 1.463 3.671 0.525 - 4TET H65 165 1.452 3.464 0.410 - 4TET H66 166 1.271 3.843 0.022 - 4TET H67 167 1.222 3.872 -0.220 - 4TET H68 168 1.365 3.755 -0.377 - 4TET H69 169 1.604 3.582 -0.062 - 4TET H70 170 1.543 3.603 -0.429 - 4TET H71 171 1.503 3.416 -0.210 - 4TET H72 172 1.784 3.529 -0.378 - 4TET H73 173 1.755 3.593 -0.214 - 4TET H74 174 1.746 3.702 -0.346 - 4TET H75 175 1.550 3.322 0.292 - 4TET H76 176 1.564 3.108 0.165 - 5CAP C89 177 1.007 2.436 -0.188 - 5CAP O9 178 1.011 2.569 -0.135 - 5CAP H77 179 0.918 2.410 -0.247 - 5CAP H78 180 1.007 2.357 -0.113 - 5CAP H79 181 1.092 2.424 -0.255 - 6CAP C90 182 1.346 3.240 -0.649 - 6CAP C91 183 1.488 3.301 -0.641 - 6CAP C92 184 1.519 3.373 -0.773 - 6CAP C93 185 1.590 3.186 -0.619 - 6CAP O10 186 1.507 3.393 -0.534 - 6CAP C94 187 1.507 3.351 -0.401 - 6CAP O11 188 1.456 3.248 -0.358 - 6CAP H80 189 1.350 3.172 -0.736 - 6CAP H81 190 1.273 3.319 -0.663 - 6CAP H82 191 1.323 3.176 -0.564 - 6CAP H83 192 1.517 3.309 -0.861 - 6CAP H84 193 1.617 3.419 -0.768 - 6CAP H85 194 1.455 3.461 -0.788 - 6CAP H86 195 1.687 3.236 -0.607 - 6CAP H87 196 1.564 3.116 -0.539 - 6CAP H88 197 1.594 3.123 -0.710 - 4.35330 4.35330 4.35330 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192000.0 - 197 - 1TET C1 1 1.517 3.483 0.126 - 1TET O1 2 1.499 3.554 0.027 - 1TET C2 3 1.427 3.376 0.147 - 1TET C3 4 1.329 3.341 0.049 - 1TET C4 5 1.250 3.223 0.066 - 1TET C5 6 1.258 3.146 0.187 - 1TET C6 7 1.158 3.040 0.218 - 1TET C7 8 1.167 2.909 0.168 - 1TET C8 9 1.061 2.820 0.191 - 1TET C9 10 0.955 2.860 0.278 - 1TET O2 11 0.859 2.763 0.301 - 1TET C10 12 0.729 2.801 0.364 - 1TET C11 13 0.950 2.990 0.325 - 1TET C12 14 1.051 3.075 0.300 - 1TET C13 15 1.289 2.854 0.107 - 1TET C14 16 1.417 2.889 0.166 - 1TET C15 17 1.534 2.854 0.097 - 1TET C16 18 1.533 2.791 -0.024 - 1TET C17 19 1.409 2.762 -0.089 - 1TET C18 20 1.289 2.790 -0.018 - 1TET C19 21 1.404 2.697 -0.223 - 1TET N1 22 1.454 2.561 -0.207 - 1TET C20 23 1.483 2.767 -0.330 - 1TET C21 24 1.344 3.191 0.287 - 1TET C22 25 1.429 3.297 0.263 - 1TET H1 26 1.326 3.408 -0.038 - 1TET H2 27 1.185 3.190 -0.015 - 1TET H3 28 1.075 2.719 0.153 - 1TET H4 29 0.696 2.903 0.341 - 1TET H5 30 0.749 2.794 0.471 - 1TET H6 31 0.654 2.727 0.334 - 1TET H7 32 0.869 3.031 0.386 - 1TET H8 33 1.040 3.176 0.338 - 1TET H9 34 1.441 2.934 0.261 - 1TET H10 35 1.629 2.873 0.145 - 1TET H11 36 1.628 2.779 -0.074 - 1TET H12 37 1.193 2.777 -0.067 - 1TET H13 38 1.301 2.691 -0.258 - 1TET H14 39 1.555 2.566 -0.189 - 1TET H15 40 1.585 2.787 -0.295 - 1TET H16 41 1.438 2.864 -0.357 - 1TET H17 42 1.478 2.706 -0.421 - 1TET H18 43 1.349 3.143 0.384 - 1TET H19 44 1.504 3.320 0.339 - 2TET C23 45 1.394 2.445 -0.180 - 2TET O3 46 1.270 2.441 -0.177 - 2TET C24 47 1.464 2.318 -0.184 - 2TET C25 48 1.577 2.305 -0.259 - 2TET C26 49 1.644 2.182 -0.266 - 2TET C27 50 1.601 2.070 -0.192 - 2TET C28 51 1.672 1.942 -0.197 - 2TET C29 52 1.811 1.935 -0.168 - 2TET C30 53 1.873 1.816 -0.186 - 2TET C31 54 1.808 1.698 -0.219 - 2TET O4 55 1.888 1.588 -0.219 - 2TET C32 56 1.819 1.464 -0.252 - 2TET C33 57 1.668 1.707 -0.241 - 2TET C34 58 1.601 1.827 -0.220 - 2TET C35 59 1.889 2.057 -0.126 - 2TET C36 60 2.023 2.076 -0.172 - 2TET C37 61 2.108 2.177 -0.129 - 2TET C38 62 2.063 2.265 -0.032 - 2TET C39 63 1.934 2.243 0.024 - 2TET C40 64 1.846 2.145 -0.027 - 2TET C41 65 1.876 2.336 0.130 - 2TET N2 66 1.919 2.473 0.121 - 2TET C42 67 1.920 2.289 0.273 - 2TET C43 68 1.489 2.086 -0.113 - 2TET C44 69 1.420 2.209 -0.103 - 2TET H20 70 1.616 2.391 -0.314 - 2TET H21 71 1.732 2.176 -0.329 - 2TET H22 72 1.980 1.808 -0.171 - 2TET H23 73 1.893 1.386 -0.276 - 2TET H24 74 1.759 1.491 -0.339 - 2TET H25 75 1.754 1.437 -0.168 - 2TET H26 76 1.615 1.616 -0.270 - 2TET H27 77 1.495 1.830 -0.245 - 2TET H28 78 2.062 2.011 -0.249 - 2TET H29 79 2.205 2.184 -0.177 - 2TET H30 80 2.128 2.349 -0.012 - 2TET H31 81 1.744 2.141 0.010 - 2TET H32 82 1.766 2.337 0.128 - 2TET H33 83 1.976 2.504 0.200 - 2TET H34 84 1.892 2.184 0.283 - 2TET H35 85 1.867 2.355 0.343 - 2TET H36 86 2.028 2.300 0.282 - 2TET H37 87 1.445 2.001 -0.062 - 2TET H38 88 1.332 2.211 -0.039 - 3TET C45 89 1.852 2.571 0.059 - 3TET O5 90 1.764 2.545 -0.023 - 3TET C46 91 1.882 2.708 0.094 - 3TET C47 92 1.911 2.797 -0.011 - 3TET C48 93 1.942 2.929 0.015 - 3TET C49 94 1.937 2.980 0.141 - 3TET C50 95 1.984 3.119 0.160 - 3TET C51 96 1.908 3.222 0.095 - 3TET C52 97 1.961 3.348 0.109 - 3TET C53 98 2.070 3.387 0.190 - 3TET O6 99 2.100 3.520 0.210 - 3TET C54 100 2.216 3.555 0.290 - 3TET C55 101 2.138 3.285 0.259 - 3TET C56 102 2.093 3.154 0.248 - 3TET C57 103 1.790 3.209 0.009 - 3TET C58 104 1.671 3.143 0.045 - 3TET C59 105 1.560 3.136 -0.044 - 3TET C60 106 1.563 3.203 -0.166 - 3TET C61 107 1.681 3.288 -0.194 - 3TET C62 108 1.791 3.281 -0.112 - 3TET C63 109 1.690 3.364 -0.323 - 3TET N3 110 1.578 3.459 -0.345 - 3TET C64 111 1.698 3.268 -0.438 - 3TET C65 112 1.902 2.893 0.248 - 3TET C66 113 1.871 2.756 0.225 - 3TET H39 114 1.903 2.757 -0.112 - 3TET H40 115 1.952 3.000 -0.067 - 3TET H41 116 1.923 3.433 0.055 - 3TET H42 117 2.215 3.664 0.305 - 3TET H43 118 2.304 3.527 0.233 - 3TET H44 119 2.215 3.507 0.387 - 3TET H45 120 2.227 3.314 0.313 - 3TET H46 121 2.150 3.071 0.291 - 3TET H47 122 1.660 3.105 0.146 - 3TET H48 123 1.469 3.082 -0.022 - 3TET H49 124 1.478 3.202 -0.234 - 3TET H50 125 1.874 3.344 -0.141 - 3TET H51 126 1.780 3.426 -0.325 - 3TET H52 127 1.489 3.429 -0.305 - 3TET H53 128 1.775 3.195 -0.414 - 3TET H54 129 1.734 3.330 -0.521 - 3TET H55 130 1.602 3.223 -0.464 - 3TET H56 131 1.896 2.925 0.352 - 3TET H57 132 1.844 2.684 0.302 - 4TET C67 133 1.575 3.558 -0.438 - 4TET O7 134 1.670 3.572 -0.511 - 4TET C68 135 1.458 3.654 -0.442 - 4TET C69 136 1.434 3.730 -0.551 - 4TET C70 137 1.333 3.829 -0.550 - 4TET C71 138 1.260 3.854 -0.431 - 4TET C72 139 1.162 3.968 -0.418 - 4TET C73 140 1.030 3.953 -0.366 - 4TET C74 141 0.954 4.069 -0.362 - 4TET C75 142 1.001 4.198 -0.406 - 4TET O8 143 0.915 4.306 -0.393 - 4TET C76 144 0.922 4.418 -0.484 - 4TET C77 145 1.132 4.203 -0.456 - 4TET C78 146 1.214 4.095 -0.456 - 4TET C79 147 0.959 3.831 -0.329 - 4TET C80 148 0.859 3.824 -0.225 - 4TET C81 149 0.796 3.704 -0.191 - 4TET C82 150 0.819 3.593 -0.267 - 4TET C83 151 0.911 3.588 -0.371 - 4TET C84 152 0.979 3.708 -0.403 - 4TET C85 153 0.939 3.455 -0.442 - 4TET N4 154 1.084 3.433 -0.429 - 4TET C86 155 0.911 3.459 -0.593 - 4TET C87 156 1.283 3.770 -0.317 - 4TET C88 157 1.374 3.666 -0.326 - 4TET H58 158 1.487 3.726 -0.645 - 4TET H59 159 1.302 3.886 -0.637 - 4TET H60 160 0.851 4.054 -0.332 - 4TET H61 161 0.840 4.487 -0.459 - 4TET H62 162 0.911 4.384 -0.587 - 4TET H63 163 1.009 4.481 -0.467 - 4TET H64 164 1.169 4.300 -0.488 - 4TET H65 165 1.316 4.102 -0.493 - 4TET H66 166 0.853 3.910 -0.159 - 4TET H67 167 0.723 3.700 -0.112 - 4TET H68 168 0.769 3.501 -0.236 - 4TET H69 169 1.041 3.710 -0.492 - 4TET H70 170 0.879 3.379 -0.390 - 4TET H71 171 1.146 3.512 -0.410 - 4TET H72 172 0.917 3.362 -0.643 - 4TET H73 173 0.981 3.524 -0.646 - 4TET H74 174 0.810 3.497 -0.611 - 4TET H75 175 1.239 3.788 -0.219 - 4TET H76 176 1.390 3.606 -0.236 - 5CAP C89 177 1.724 3.589 0.187 - 5CAP O9 178 1.622 3.487 0.213 - 5CAP H77 179 1.810 3.568 0.251 - 5CAP H78 180 1.684 3.688 0.213 - 5CAP H79 181 1.752 3.597 0.082 - 6CAP C90 182 1.183 3.048 -0.264 - 6CAP C91 183 1.139 3.074 -0.410 - 6CAP C92 184 1.027 2.980 -0.457 - 6CAP C93 185 1.251 3.038 -0.515 - 6CAP O10 186 1.080 3.204 -0.439 - 6CAP C94 187 1.139 3.315 -0.392 - 6CAP O11 188 1.248 3.324 -0.337 - 6CAP H80 189 1.283 3.083 -0.239 - 6CAP H81 190 1.178 2.940 -0.243 - 6CAP H82 191 1.105 3.097 -0.205 - 6CAP H83 192 1.068 2.879 -0.453 - 6CAP H84 193 0.998 3.013 -0.557 - 6CAP H85 194 0.937 2.990 -0.396 - 6CAP H86 195 1.285 2.935 -0.504 - 6CAP H87 196 1.215 3.045 -0.618 - 6CAP H88 197 1.339 3.100 -0.499 - 4.35898 4.35898 4.35898 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194000.0 - 197 - 1TET C1 1 1.311 2.948 0.984 - 1TET O1 2 1.348 3.051 0.926 - 1TET C2 3 1.226 2.855 0.907 - 1TET C3 4 1.196 2.887 0.775 - 1TET C4 5 1.099 2.811 0.708 - 1TET C5 6 1.039 2.703 0.771 - 1TET C6 7 0.937 2.615 0.705 - 1TET C7 8 0.968 2.551 0.581 - 1TET C8 9 0.879 2.466 0.524 - 1TET C9 10 0.755 2.437 0.589 - 1TET O2 11 0.673 2.353 0.515 - 1TET C10 12 0.538 2.379 0.493 - 1TET C11 13 0.721 2.498 0.712 - 1TET C12 14 0.813 2.587 0.769 - 1TET C13 15 1.087 2.579 0.509 - 1TET C14 16 1.210 2.544 0.571 - 1TET C15 17 1.333 2.562 0.505 - 1TET C16 18 1.329 2.625 0.385 - 1TET C17 19 1.214 2.656 0.318 - 1TET C18 20 1.092 2.635 0.378 - 1TET C19 21 1.219 2.724 0.185 - 1TET N1 22 1.284 2.641 0.079 - 1TET C20 23 1.300 2.853 0.194 - 1TET C21 24 1.069 2.670 0.908 - 1TET C22 25 1.158 2.750 0.973 - 1TET H1 26 1.250 2.962 0.721 - 1TET H2 27 1.089 2.827 0.601 - 1TET H3 28 0.899 2.424 0.426 - 1TET H4 29 0.486 2.393 0.588 - 1TET H5 30 0.486 2.303 0.434 - 1TET H6 31 0.529 2.471 0.433 - 1TET H7 32 0.626 2.473 0.759 - 1TET H8 33 0.788 2.629 0.866 - 1TET H9 34 1.216 2.510 0.674 - 1TET H10 35 1.426 2.540 0.554 - 1TET H11 36 1.426 2.647 0.343 - 1TET H12 37 0.993 2.652 0.336 - 1TET H13 38 1.117 2.757 0.157 - 1TET H14 39 1.385 2.650 0.065 - 1TET H15 40 1.405 2.829 0.208 - 1TET H16 41 1.276 2.915 0.281 - 1TET H17 42 1.291 2.908 0.099 - 1TET H18 43 1.014 2.595 0.964 - 1TET H19 44 1.170 2.727 1.078 - 2TET C23 45 1.212 2.564 -0.009 - 2TET O3 46 1.094 2.552 0.002 - 2TET C24 47 1.287 2.500 -0.120 - 2TET C25 48 1.391 2.567 -0.191 - 2TET C26 49 1.460 2.504 -0.297 - 2TET C27 50 1.429 2.369 -0.334 - 2TET C28 51 1.501 2.299 -0.446 - 2TET C29 52 1.641 2.305 -0.460 - 2TET C30 53 1.700 2.236 -0.572 - 2TET C31 54 1.625 2.169 -0.673 - 2TET O4 55 1.685 2.110 -0.775 - 2TET C32 56 1.627 2.114 -0.910 - 2TET C33 57 1.481 2.159 -0.653 - 2TET C34 58 1.427 2.224 -0.541 - 2TET C35 59 1.736 2.376 -0.362 - 2TET C36 60 1.846 2.449 -0.403 - 2TET C37 61 1.929 2.510 -0.310 - 2TET C38 62 1.911 2.497 -0.173 - 2TET C39 63 1.799 2.426 -0.125 - 2TET C40 64 1.715 2.362 -0.222 - 2TET C41 65 1.767 2.419 0.021 - 2TET N2 66 1.802 2.551 0.087 - 2TET C42 67 1.855 2.316 0.074 - 2TET C43 68 1.329 2.309 -0.265 - 2TET C44 69 1.258 2.368 -0.161 - 2TET H20 70 1.413 2.671 -0.167 - 2TET H21 71 1.541 2.554 -0.348 - 2TET H22 72 1.804 2.244 -0.605 - 2TET H23 73 1.705 2.085 -0.982 - 2TET H24 74 1.574 2.208 -0.930 - 2TET H25 75 1.551 2.036 -0.924 - 2TET H26 76 1.420 2.106 -0.724 - 2TET H27 77 1.322 2.218 -0.519 - 2TET H28 78 1.876 2.458 -0.507 - 2TET H29 79 2.013 2.576 -0.329 - 2TET H30 80 1.982 2.549 -0.109 - 2TET H31 81 1.634 2.302 -0.183 - 2TET H32 82 1.660 2.399 0.035 - 2TET H33 83 1.897 2.566 0.118 - 2TET H34 84 1.839 2.222 0.021 - 2TET H35 85 1.817 2.301 0.176 - 2TET H36 86 1.959 2.346 0.075 - 2TET H37 87 1.307 2.206 -0.293 - 2TET H38 88 1.178 2.311 -0.114 - 3TET C45 89 1.706 2.652 0.102 - 3TET O5 90 1.592 2.624 0.083 - 3TET C46 91 1.751 2.785 0.135 - 3TET C47 92 1.841 2.849 0.046 - 3TET C48 93 1.887 2.976 0.072 - 3TET C49 94 1.850 3.038 0.195 - 3TET C50 95 1.914 3.168 0.231 - 3TET C51 96 1.923 3.280 0.145 - 3TET C52 97 2.013 3.383 0.178 - 3TET C53 98 2.090 3.372 0.297 - 3TET O6 99 2.178 3.468 0.350 - 3TET C54 100 2.153 3.597 0.295 - 3TET C55 101 2.077 3.269 0.384 - 3TET C56 102 1.983 3.170 0.355 - 3TET C57 103 1.836 3.292 0.018 - 3TET C58 104 1.705 3.241 0.016 - 3TET C59 105 1.631 3.246 -0.103 - 3TET C60 106 1.690 3.290 -0.219 - 3TET C61 107 1.816 3.344 -0.217 - 3TET C62 108 1.889 3.343 -0.095 - 3TET C63 109 1.880 3.413 -0.343 - 3TET N3 110 1.782 3.505 -0.411 - 3TET C64 111 1.925 3.307 -0.445 - 3TET C65 112 1.765 2.975 0.276 - 3TET C66 113 1.717 2.850 0.253 - 3TET H39 114 1.872 2.803 -0.049 - 3TET H40 115 1.948 3.027 -0.000 - 3TET H41 116 2.011 3.465 0.108 - 3TET H42 117 2.214 3.670 0.346 - 3TET H43 118 2.048 3.624 0.310 - 3TET H44 119 2.175 3.597 0.187 - 3TET H45 120 2.140 3.268 0.473 - 3TET H46 121 1.968 3.093 0.431 - 3TET H47 122 1.655 3.213 0.107 - 3TET H48 123 1.530 3.208 -0.101 - 3TET H49 124 1.635 3.280 -0.313 - 3TET H50 125 1.993 3.372 -0.092 - 3TET H51 126 1.966 3.476 -0.319 - 3TET H52 127 1.688 3.466 -0.420 - 3TET H53 128 1.964 3.347 -0.540 - 3TET H54 129 1.839 3.242 -0.459 - 3TET H55 130 2.004 3.244 -0.404 - 3TET H56 131 1.735 3.032 0.363 - 3TET H57 132 1.645 2.807 0.321 - 4TET C67 133 1.817 3.620 -0.476 - 4TET O7 134 1.927 3.674 -0.451 - 4TET C68 135 1.714 3.698 -0.550 - 4TET C69 136 1.755 3.797 -0.644 - 4TET C70 137 1.658 3.873 -0.714 - 4TET C71 138 1.523 3.860 -0.683 - 4TET C72 139 1.433 3.955 -0.750 - 4TET C73 140 1.309 3.914 -0.807 - 4TET C74 141 1.229 4.009 -0.870 - 4TET C75 142 1.278 4.143 -0.898 - 4TET O8 143 1.200 4.226 -0.978 - 4TET C76 144 1.234 4.361 -1.001 - 4TET C77 145 1.405 4.182 -0.843 - 4TET C78 146 1.479 4.087 -0.767 - 4TET C79 147 1.255 3.779 -0.806 - 4TET C80 148 1.123 3.756 -0.751 - 4TET C81 149 1.089 3.623 -0.732 - 4TET C82 150 1.164 3.519 -0.766 - 4TET C83 151 1.294 3.539 -0.814 - 4TET C84 152 1.338 3.668 -0.827 - 4TET C85 153 1.395 3.427 -0.841 - 4TET N4 154 1.485 3.407 -0.727 - 4TET C86 155 1.485 3.454 -0.962 - 4TET C87 156 1.485 3.770 -0.587 - 4TET C88 157 1.576 3.683 -0.535 - 4TET H58 158 1.859 3.821 -0.659 - 4TET H59 159 1.691 3.944 -0.789 - 4TET H60 160 1.135 3.981 -0.917 - 4TET H61 161 1.334 4.365 -1.045 - 4TET H62 162 1.236 4.419 -0.908 - 4TET H63 163 1.158 4.405 -1.068 - 4TET H64 164 1.447 4.282 -0.856 - 4TET H65 165 1.574 4.109 -0.720 - 4TET H66 166 1.063 3.840 -0.719 - 4TET H67 167 0.993 3.611 -0.684 - 4TET H68 168 1.131 3.418 -0.743 - 4TET H69 169 1.435 3.688 -0.873 - 4TET H70 170 1.340 3.334 -0.862 - 4TET H71 171 1.560 3.476 -0.715 - 4TET H72 172 1.437 3.485 -1.056 - 4TET H73 173 1.539 3.362 -0.987 - 4TET H74 174 1.570 3.522 -0.944 - 4TET H75 175 1.383 3.754 -0.553 - 4TET H76 176 1.540 3.606 -0.468 - 5CAP C89 177 1.381 3.018 1.199 - 5CAP O9 178 1.332 2.913 1.113 - 5CAP H77 179 1.469 3.065 1.155 - 5CAP H78 180 1.411 2.985 1.298 - 5CAP H79 181 1.309 3.100 1.211 - 6CAP C90 182 1.268 3.314 -0.370 - 6CAP C91 183 1.286 3.208 -0.484 - 6CAP C92 184 1.157 3.136 -0.526 - 6CAP C93 185 1.377 3.101 -0.419 - 6CAP O10 186 1.343 3.259 -0.608 - 6CAP C94 187 1.447 3.341 -0.613 - 6CAP O11 188 1.535 3.355 -0.526 - 6CAP H80 189 1.220 3.270 -0.281 - 6CAP H81 190 1.207 3.399 -0.402 - 6CAP H82 191 1.364 3.361 -0.344 - 6CAP H83 192 1.182 3.060 -0.600 - 6CAP H84 193 1.091 3.217 -0.562 - 6CAP H85 194 1.112 3.081 -0.443 - 6CAP H86 195 1.394 3.021 -0.492 - 6CAP H87 196 1.478 3.133 -0.391 - 6CAP H88 197 1.338 3.051 -0.330 - 4.36895 4.36895 4.36895 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196000.0 - 197 - 1TET C1 1 1.164 2.447 0.649 - 1TET O1 2 1.087 2.368 0.704 - 1TET C2 3 1.174 2.433 0.499 - 1TET C3 4 1.245 2.522 0.421 - 1TET C4 5 1.244 2.517 0.278 - 1TET C5 6 1.168 2.416 0.213 - 1TET C6 7 1.160 2.397 0.072 - 1TET C7 8 1.275 2.365 -0.006 - 1TET C8 9 1.259 2.350 -0.144 - 1TET C9 10 1.132 2.355 -0.198 - 1TET O2 11 1.127 2.326 -0.331 - 1TET C10 12 1.024 2.383 -0.415 - 1TET C11 13 1.020 2.387 -0.124 - 1TET C12 14 1.031 2.418 0.013 - 1TET C13 15 1.407 2.337 0.053 - 1TET C14 16 1.420 2.243 0.155 - 1TET C15 17 1.546 2.205 0.204 - 1TET C16 18 1.660 2.260 0.155 - 1TET C17 19 1.647 2.363 0.051 - 1TET C18 20 1.518 2.400 0.006 - 1TET C19 21 1.770 2.412 -0.016 - 1TET N1 22 1.761 2.557 -0.014 - 1TET C20 23 1.782 2.378 -0.160 - 1TET C21 24 1.090 2.332 0.296 - 1TET C22 25 1.089 2.342 0.433 - 1TET H1 26 1.292 2.608 0.467 - 1TET H2 27 1.302 2.579 0.211 - 1TET H3 28 1.347 2.323 -0.200 - 1TET H4 29 0.933 2.323 -0.407 - 1TET H5 30 1.055 2.371 -0.519 - 1TET H6 31 0.996 2.488 -0.399 - 1TET H7 32 0.924 2.380 -0.173 - 1TET H8 33 0.945 2.436 0.077 - 1TET H9 34 1.327 2.201 0.192 - 1TET H10 35 1.547 2.126 0.279 - 1TET H11 36 1.753 2.219 0.195 - 1TET H12 37 1.505 2.474 -0.071 - 1TET H13 38 1.862 2.381 0.033 - 1TET H14 39 1.706 2.595 -0.090 - 1TET H15 40 1.684 2.382 -0.208 - 1TET H16 41 1.814 2.273 -0.157 - 1TET H17 42 1.856 2.441 -0.209 - 1TET H18 43 1.034 2.250 0.252 - 1TET H19 44 1.027 2.282 0.497 - 2TET C23 45 1.866 2.640 0.036 - 2TET O3 46 1.953 2.587 0.101 - 2TET C24 47 1.870 2.786 0.005 - 2TET C25 48 1.991 2.857 0.003 - 2TET C26 49 1.999 2.998 -0.015 - 2TET C27 50 1.880 3.068 -0.040 - 2TET C28 51 1.885 3.213 -0.053 - 2TET C29 52 1.826 3.307 0.038 - 2TET C30 53 1.842 3.444 0.004 - 2TET C31 54 1.923 3.481 -0.101 - 2TET O4 55 1.939 3.612 -0.125 - 2TET C32 56 1.900 3.665 -0.258 - 2TET C33 57 1.982 3.390 -0.182 - 2TET C34 58 1.964 3.256 -0.158 - 2TET C35 59 1.756 3.268 0.163 - 2TET C36 60 1.796 3.158 0.243 - 2TET C37 61 1.729 3.130 0.365 - 2TET C38 62 1.607 3.199 0.393 - 2TET C39 63 1.555 3.292 0.304 - 2TET C40 64 1.631 3.329 0.190 - 2TET C41 65 1.414 3.353 0.319 - 2TET N2 66 1.325 3.330 0.203 - 2TET C42 67 1.413 3.501 0.359 - 2TET C43 68 1.763 2.992 -0.033 - 2TET C44 69 1.754 2.852 -0.018 - 2TET H20 70 2.084 2.812 0.033 - 2TET H21 71 2.089 3.055 0.006 - 2TET H22 72 1.807 3.528 0.064 - 2TET H23 73 1.847 3.760 -0.261 - 2TET H24 74 1.824 3.599 -0.300 - 2TET H25 75 1.991 3.670 -0.319 - 2TET H26 76 2.034 3.429 -0.268 - 2TET H27 77 2.010 3.184 -0.225 - 2TET H28 78 1.888 3.106 0.219 - 2TET H29 79 1.779 3.057 0.428 - 2TET H30 80 1.555 3.186 0.488 - 2TET H31 81 1.602 3.411 0.125 - 2TET H32 82 1.366 3.310 0.407 - 2TET H33 83 1.367 3.370 0.120 - 2TET H34 84 1.314 3.528 0.396 - 2TET H35 85 1.443 3.571 0.280 - 2TET H36 86 1.476 3.509 0.449 - 2TET H37 87 1.678 3.060 -0.048 - 2TET H38 88 1.657 2.804 -0.021 - 3TET C45 89 1.196 3.272 0.210 - 3TET O5 90 1.152 3.251 0.317 - 3TET C46 91 1.117 3.233 0.085 - 3TET C47 92 0.972 3.216 0.086 - 3TET C48 93 0.908 3.175 -0.032 - 3TET C49 94 0.989 3.154 -0.154 - 3TET C50 95 0.924 3.106 -0.278 - 3TET C51 96 0.958 2.987 -0.347 - 3TET C52 97 0.898 2.958 -0.467 - 3TET C53 98 0.801 3.049 -0.525 - 3TET O6 99 0.729 3.004 -0.640 - 3TET C54 100 0.696 3.108 -0.737 - 3TET C55 101 0.766 3.163 -0.462 - 3TET C56 102 0.825 3.189 -0.339 - 3TET C57 103 1.049 2.880 -0.290 - 3TET C58 104 1.043 2.850 -0.158 - 3TET C59 105 1.126 2.752 -0.102 - 3TET C60 106 1.229 2.693 -0.180 - 3TET C61 107 1.240 2.727 -0.316 - 3TET C62 108 1.148 2.819 -0.370 - 3TET C63 109 1.351 2.658 -0.392 - 3TET N3 110 1.450 2.764 -0.418 - 3TET C64 111 1.305 2.606 -0.524 - 3TET C65 112 1.125 3.174 -0.149 - 3TET C66 113 1.189 3.214 -0.028 - 3TET H39 114 0.906 3.239 0.169 - 3TET H40 115 0.800 3.168 -0.037 - 3TET H41 116 0.914 2.861 -0.513 - 3TET H42 117 0.658 3.061 -0.827 - 3TET H43 118 0.783 3.170 -0.758 - 3TET H44 119 0.613 3.164 -0.692 - 3TET H45 120 0.690 3.233 -0.494 - 3TET H46 121 0.788 3.281 -0.295 - 3TET H47 122 0.963 2.900 -0.102 - 3TET H48 123 1.115 2.716 -0.001 - 3TET H49 124 1.296 2.626 -0.128 - 3TET H50 125 1.160 2.856 -0.470 - 3TET H51 126 1.393 2.578 -0.331 - 3TET H52 127 1.421 2.841 -0.478 - 3TET H53 128 1.218 2.541 -0.513 - 3TET H54 129 1.386 2.552 -0.574 - 3TET H55 130 1.282 2.688 -0.593 - 3TET H56 131 1.174 3.160 -0.246 - 3TET H57 132 1.295 3.236 -0.033 - 4TET C67 133 1.576 2.782 -0.362 - 4TET O7 134 1.611 2.699 -0.285 - 4TET C68 135 1.663 2.893 -0.413 - 4TET C69 136 1.620 2.984 -0.505 - 4TET C70 137 1.691 3.098 -0.538 - 4TET C71 138 1.826 3.114 -0.490 - 4TET C72 139 1.912 3.229 -0.541 - 4TET C73 140 1.872 3.368 -0.544 - 4TET C74 141 1.965 3.469 -0.571 - 4TET C75 142 2.097 3.439 -0.588 - 4TET O8 143 2.197 3.535 -0.618 - 4TET C76 144 2.187 3.662 -0.552 - 4TET C77 145 2.136 3.306 -0.593 - 4TET C78 146 2.047 3.200 -0.581 - 4TET C79 147 1.743 3.418 -0.510 - 4TET C80 148 1.678 3.513 -0.585 - 4TET C81 149 1.544 3.551 -0.561 - 4TET C82 150 1.478 3.496 -0.448 - 4TET C83 151 1.544 3.398 -0.364 - 4TET C84 152 1.675 3.373 -0.397 - 4TET C85 153 1.479 3.336 -0.238 - 4TET N4 154 1.538 3.412 -0.131 - 4TET C86 155 1.496 3.184 -0.214 - 4TET C87 156 1.879 3.015 -0.406 - 4TET C88 157 1.794 2.909 -0.366 - 4TET H58 158 1.525 2.972 -0.555 - 4TET H59 159 1.651 3.159 -0.617 - 4TET H60 160 1.931 3.571 -0.580 - 4TET H61 161 2.138 3.724 -0.627 - 4TET H62 162 2.283 3.710 -0.532 - 4TET H63 163 2.132 3.648 -0.458 - 4TET H64 164 2.239 3.280 -0.610 - 4TET H65 165 2.080 3.097 -0.588 - 4TET H66 166 1.721 3.558 -0.675 - 4TET H67 167 1.480 3.623 -0.611 - 4TET H68 168 1.374 3.520 -0.431 - 4TET H69 169 1.727 3.308 -0.329 - 4TET H70 170 1.370 3.346 -0.241 - 4TET H71 171 1.639 3.427 -0.141 - 4TET H72 172 1.591 3.156 -0.261 - 4TET H73 173 1.423 3.129 -0.275 - 4TET H74 174 1.494 3.166 -0.106 - 4TET H75 175 1.981 3.016 -0.373 - 4TET H76 176 1.832 2.837 -0.295 - 5CAP C89 177 1.209 2.535 0.856 - 5CAP O9 178 1.229 2.537 0.717 - 5CAP H77 179 1.130 2.606 0.882 - 5CAP H78 180 1.302 2.578 0.898 - 5CAP H79 181 1.198 2.436 0.899 - 6CAP C90 182 1.634 3.846 -0.011 - 6CAP C91 183 1.520 3.755 -0.055 - 6CAP C92 184 1.502 3.773 -0.211 - 6CAP C93 185 1.395 3.798 0.016 - 6CAP O10 186 1.554 3.620 -0.030 - 6CAP C94 187 1.468 3.524 -0.077 - 6CAP O11 188 1.350 3.519 -0.062 - 6CAP H80 189 1.722 3.830 -0.074 - 6CAP H81 190 1.659 3.819 0.092 - 6CAP H82 191 1.618 3.954 -0.019 - 6CAP H83 192 1.416 3.720 -0.256 - 6CAP H84 193 1.588 3.752 -0.274 - 6CAP H85 194 1.492 3.880 -0.232 - 6CAP H86 195 1.393 3.907 0.025 - 6CAP H87 196 1.301 3.760 -0.027 - 6CAP H88 197 1.407 3.751 0.113 - 4.35397 4.35397 4.35397 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210000.0 - 197 - 1TET C1 1 1.278 2.370 1.101 - 1TET O1 2 1.242 2.256 1.078 - 1TET C2 3 1.216 2.479 1.024 - 1TET C3 4 1.127 2.450 0.919 - 1TET C4 5 1.054 2.550 0.852 - 1TET C5 6 1.087 2.687 0.873 - 1TET C6 7 1.015 2.795 0.793 - 1TET C7 8 1.075 2.896 0.715 - 1TET C8 9 0.988 2.996 0.662 - 1TET C9 10 0.847 3.001 0.685 - 1TET O2 11 0.769 3.096 0.629 - 1TET C10 12 0.821 3.219 0.589 - 1TET C11 13 0.787 2.894 0.749 - 1TET C12 14 0.878 2.796 0.810 - 1TET C13 15 1.218 2.895 0.683 - 1TET C14 16 1.282 2.768 0.650 - 1TET C15 17 1.420 2.756 0.653 - 1TET C16 18 1.495 2.875 0.671 - 1TET C17 19 1.435 3.000 0.701 - 1TET C18 20 1.297 3.008 0.701 - 1TET C19 21 1.513 3.129 0.728 - 1TET N1 22 1.558 3.181 0.596 - 1TET C20 23 1.635 3.104 0.822 - 1TET C21 24 1.179 2.714 0.977 - 1TET C22 25 1.242 2.613 1.049 - 1TET H1 26 1.114 2.349 0.880 - 1TET H2 27 0.978 2.520 0.781 - 1TET H3 28 1.037 3.074 0.605 - 1TET H4 29 0.897 3.211 0.512 - 1TET H5 30 0.850 3.272 0.680 - 1TET H6 31 0.743 3.274 0.536 - 1TET H7 32 0.679 2.886 0.762 - 1TET H8 33 0.833 2.727 0.880 - 1TET H9 34 1.227 2.676 0.633 - 1TET H10 35 1.483 2.669 0.642 - 1TET H11 36 1.603 2.873 0.665 - 1TET H12 37 1.252 3.103 0.724 - 1TET H13 38 1.443 3.201 0.773 - 1TET H14 39 1.553 3.117 0.517 - 1TET H15 40 1.711 3.040 0.776 - 1TET H16 41 1.608 3.063 0.920 - 1TET H17 42 1.689 3.197 0.846 - 1TET H18 43 1.194 2.820 0.998 - 1TET H19 44 1.314 2.642 1.125 - 2TET C23 45 1.592 3.315 0.572 - 2TET O3 46 1.567 3.392 0.657 - 2TET C24 47 1.639 3.361 0.441 - 2TET C25 48 1.648 3.271 0.335 - 2TET C26 49 1.707 3.309 0.212 - 2TET C27 50 1.751 3.441 0.193 - 2TET C28 51 1.817 3.480 0.065 - 2TET C29 52 1.760 3.433 -0.064 - 2TET C30 53 1.825 3.474 -0.185 - 2TET C31 54 1.928 3.566 -0.186 - 2TET O4 55 1.974 3.613 -0.310 - 2TET C32 56 2.026 3.741 -0.310 - 2TET C33 57 1.980 3.614 -0.063 - 2TET C34 58 1.928 3.562 0.060 - 2TET C35 59 1.624 3.361 -0.068 - 2TET C36 60 1.509 3.410 -0.001 - 2TET C37 61 1.389 3.339 -0.005 - 2TET C38 62 1.385 3.221 -0.090 - 2TET C39 63 1.499 3.167 -0.150 - 2TET C40 64 1.619 3.238 -0.139 - 2TET C41 65 1.508 3.027 -0.213 - 2TET N2 66 1.413 3.035 -0.330 - 2TET C42 67 1.457 2.924 -0.111 - 2TET C43 68 1.749 3.529 0.301 - 2TET C44 69 1.697 3.489 0.421 - 2TET H20 70 1.607 3.173 0.353 - 2TET H21 71 1.714 3.230 0.138 - 2TET H22 72 1.781 3.431 -0.275 - 2TET H23 73 2.132 3.739 -0.285 - 2TET H24 74 1.974 3.809 -0.242 - 2TET H25 75 2.021 3.793 -0.407 - 2TET H26 76 2.057 3.689 -0.051 - 2TET H27 77 1.968 3.606 0.151 - 2TET H28 78 1.502 3.503 0.054 - 2TET H29 79 1.301 3.363 0.053 - 2TET H30 80 1.296 3.160 -0.097 - 2TET H31 81 1.703 3.192 -0.187 - 2TET H32 82 1.609 3.006 -0.246 - 2TET H33 83 1.322 3.080 -0.320 - 2TET H34 84 1.520 2.938 -0.024 - 2TET H35 85 1.457 2.820 -0.143 - 2TET H36 86 1.354 2.954 -0.088 - 2TET H37 87 1.792 3.627 0.283 - 2TET H38 88 1.687 3.557 0.505 - 3TET C45 89 1.430 2.976 -0.450 - 3TET O5 90 1.538 2.922 -0.476 - 3TET C46 91 1.328 2.997 -0.559 - 3TET C47 92 1.210 3.068 -0.536 - 3TET C48 93 1.123 3.075 -0.647 - 3TET C49 94 1.154 3.025 -0.771 - 3TET C50 95 1.062 3.049 -0.886 - 3TET C51 96 1.097 3.124 -1.000 - 3TET C52 97 1.009 3.133 -1.101 - 3TET C53 98 0.880 3.073 -1.101 - 3TET O6 99 0.799 3.083 -1.217 - 3TET C54 100 0.659 3.042 -1.197 - 3TET C55 101 0.848 2.994 -0.989 - 3TET C56 102 0.939 2.981 -0.881 - 3TET C57 103 1.228 3.188 -1.011 - 3TET C58 104 1.300 3.186 -1.132 - 3TET C59 105 1.406 3.276 -1.152 - 3TET C60 106 1.446 3.357 -1.052 - 3TET C61 107 1.386 3.354 -0.922 - 3TET C62 108 1.274 3.270 -0.908 - 3TET C63 109 1.438 3.439 -0.813 - 3TET N3 110 1.529 3.365 -0.727 - 3TET C64 111 1.327 3.496 -0.728 - 3TET C65 112 1.273 2.954 -0.787 - 3TET C66 113 1.354 2.931 -0.681 - 3TET H39 114 1.178 3.098 -0.436 - 3TET H40 115 1.027 3.123 -0.629 - 3TET H41 116 1.028 3.192 -1.190 - 3TET H42 117 0.667 2.933 -1.201 - 3TET H43 118 0.609 3.090 -1.281 - 3TET H44 119 0.620 3.078 -1.101 - 3TET H45 120 0.758 2.933 -0.987 - 3TET H46 121 0.921 2.916 -0.795 - 3TET H47 122 1.281 3.118 -1.215 - 3TET H48 123 1.455 3.278 -1.249 - 3TET H49 124 1.539 3.411 -1.066 - 3TET H50 125 1.221 3.279 -0.813 - 3TET H51 126 1.486 3.525 -0.862 - 3TET H52 127 1.487 3.293 -0.669 - 3TET H53 128 1.280 3.419 -0.666 - 3TET H54 129 1.248 3.530 -0.796 - 3TET H55 130 1.357 3.577 -0.660 - 3TET H56 131 1.287 2.910 -0.886 - 3TET H57 132 1.439 2.866 -0.691 - 4TET C67 133 1.662 3.386 -0.710 - 4TET O7 134 1.712 3.481 -0.774 - 4TET C68 135 1.748 3.318 -0.619 - 4TET C69 136 1.698 3.211 -0.547 - 4TET C70 137 1.781 3.145 -0.456 - 4TET C71 138 1.921 3.175 -0.444 - 4TET C72 139 2.004 3.107 -0.348 - 4TET C73 140 2.019 2.969 -0.349 - 4TET C74 141 2.100 2.907 -0.251 - 4TET C75 142 2.188 2.978 -0.163 - 4TET O8 143 2.268 2.917 -0.074 - 4TET C76 144 2.387 2.987 -0.028 - 4TET C77 145 2.172 3.117 -0.169 - 4TET C78 146 2.081 3.176 -0.261 - 4TET C79 147 1.953 2.885 -0.451 - 4TET C80 148 1.991 2.894 -0.585 - 4TET C81 149 1.942 2.808 -0.687 - 4TET C82 150 1.854 2.710 -0.650 - 4TET C83 151 1.807 2.689 -0.520 - 4TET C84 152 1.856 2.784 -0.422 - 4TET C85 153 1.705 2.585 -0.477 - 4TET N4 154 1.569 2.645 -0.480 - 4TET C86 155 1.739 2.517 -0.347 - 4TET C87 156 1.971 3.279 -0.513 - 4TET C88 157 1.886 3.352 -0.600 - 4TET H58 158 1.601 3.164 -0.548 - 4TET H59 159 1.736 3.064 -0.398 - 4TET H60 160 2.107 2.798 -0.249 - 4TET H61 161 2.462 2.972 -0.107 - 4TET H62 162 2.424 2.950 0.069 - 4TET H63 163 2.375 3.094 -0.014 - 4TET H64 164 2.213 3.184 -0.094 - 4TET H65 165 2.068 3.282 -0.240 - 4TET H66 166 2.067 2.968 -0.609 - 4TET H67 167 1.978 2.809 -0.790 - 4TET H68 168 1.816 2.641 -0.726 - 4TET H69 169 1.819 2.794 -0.321 - 4TET H70 170 1.698 2.511 -0.556 - 4TET H71 171 1.564 2.745 -0.470 - 4TET H72 172 1.838 2.471 -0.356 - 4TET H73 173 1.665 2.446 -0.312 - 4TET H74 174 1.745 2.597 -0.272 - 4TET H75 175 2.078 3.298 -0.505 - 4TET H76 176 1.924 3.436 -0.655 - 5CAP C89 177 1.454 2.297 1.237 - 5CAP O9 178 1.388 2.405 1.174 - 5CAP H77 179 1.542 2.320 1.298 - 5CAP H78 180 1.487 2.234 1.154 - 5CAP H79 181 1.385 2.241 1.301 - 6CAP C90 182 1.104 2.685 -0.416 - 6CAP C91 183 1.207 2.575 -0.440 - 6CAP C92 184 1.177 2.498 -0.569 - 6CAP C93 185 1.196 2.476 -0.332 - 6CAP O10 186 1.337 2.635 -0.435 - 6CAP C94 187 1.451 2.568 -0.473 - 6CAP O11 188 1.457 2.452 -0.509 - 6CAP H80 189 1.003 2.644 -0.408 - 6CAP H81 190 1.107 2.751 -0.502 - 6CAP H82 191 1.126 2.743 -0.325 - 6CAP H83 192 1.068 2.489 -0.574 - 6CAP H84 193 1.231 2.403 -0.571 - 6CAP H85 194 1.219 2.555 -0.653 - 6CAP H86 195 1.266 2.394 -0.352 - 6CAP H87 196 1.208 2.514 -0.230 - 6CAP H88 197 1.094 2.433 -0.335 - 4.36580 4.36580 4.36580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212000.0 - 197 - 1TET C1 1 1.885 2.373 1.264 - 1TET O1 2 1.961 2.302 1.330 - 1TET C2 3 1.740 2.363 1.288 - 1TET C3 4 1.679 2.271 1.379 - 1TET C4 5 1.543 2.262 1.393 - 1TET C5 6 1.453 2.330 1.308 - 1TET C6 7 1.310 2.313 1.316 - 1TET C7 8 1.229 2.281 1.199 - 1TET C8 9 1.090 2.273 1.215 - 1TET C9 10 1.022 2.314 1.336 - 1TET O2 11 0.884 2.294 1.330 - 1TET C10 12 0.822 2.226 1.444 - 1TET C11 13 1.095 2.346 1.450 - 1TET C12 14 1.236 2.346 1.437 - 1TET C13 15 1.280 2.247 1.066 - 1TET C14 16 1.394 2.160 1.056 - 1TET C15 17 1.443 2.118 0.934 - 1TET C16 18 1.368 2.153 0.819 - 1TET C17 19 1.253 2.236 0.833 - 1TET C18 20 1.206 2.284 0.956 - 1TET C19 21 1.178 2.271 0.708 - 1TET N1 22 1.225 2.402 0.673 - 1TET C20 23 1.031 2.266 0.731 - 1TET C21 24 1.511 2.414 1.209 - 1TET C22 25 1.650 2.434 1.204 - 1TET H1 26 1.728 2.212 1.458 - 1TET H2 27 1.509 2.192 1.470 - 1TET H3 28 1.024 2.237 1.136 - 1TET H4 29 0.719 2.195 1.425 - 1TET H5 30 0.836 2.285 1.536 - 1TET H6 31 0.868 2.129 1.464 - 1TET H7 32 1.046 2.360 1.545 - 1TET H8 33 1.287 2.372 1.529 - 1TET H9 34 1.443 2.119 1.144 - 1TET H10 35 1.525 2.049 0.919 - 1TET H11 36 1.400 2.102 0.729 - 1TET H12 37 1.120 2.351 0.955 - 1TET H13 38 1.200 2.193 0.635 - 1TET H14 39 1.176 2.476 0.722 - 1TET H15 40 0.988 2.238 0.635 - 1TET H16 41 0.993 2.363 0.761 - 1TET H17 42 1.005 2.192 0.808 - 1TET H18 43 1.440 2.460 1.141 - 1TET H19 44 1.686 2.510 1.136 - 2TET C23 45 1.300 2.425 0.562 - 2TET O3 46 1.317 2.338 0.478 - 2TET C24 47 1.354 2.560 0.529 - 2TET C25 48 1.437 2.581 0.422 - 2TET C26 49 1.487 2.707 0.385 - 2TET C27 50 1.442 2.823 0.455 - 2TET C28 51 1.489 2.952 0.416 - 2TET C29 52 1.486 2.988 0.280 - 2TET C30 53 1.545 3.109 0.243 - 2TET C31 54 1.628 3.192 0.325 - 2TET O4 55 1.692 3.305 0.273 - 2TET C32 56 1.768 3.381 0.364 - 2TET C33 57 1.635 3.145 0.458 - 2TET C34 58 1.571 3.033 0.500 - 2TET C35 59 1.400 2.925 0.177 - 2TET C36 60 1.260 2.919 0.199 - 2TET C37 61 1.177 2.850 0.114 - 2TET C38 62 1.226 2.795 -0.001 - 2TET C39 63 1.359 2.805 -0.035 - 2TET C40 64 1.445 2.872 0.054 - 2TET C41 65 1.411 2.747 -0.163 - 2TET N2 66 1.315 2.777 -0.265 - 2TET C42 67 1.429 2.597 -0.154 - 2TET C43 68 1.358 2.804 0.571 - 2TET C44 69 1.321 2.672 0.609 - 2TET H20 70 1.475 2.499 0.362 - 2TET H21 71 1.566 2.723 0.313 - 2TET H22 72 1.530 3.145 0.142 - 2TET H23 73 1.705 3.443 0.428 - 2TET H24 74 1.829 3.449 0.302 - 2TET H25 75 1.837 3.324 0.427 - 2TET H26 76 1.698 3.191 0.533 - 2TET H27 77 1.581 2.995 0.601 - 2TET H28 78 1.218 2.965 0.288 - 2TET H29 79 1.071 2.845 0.140 - 2TET H30 80 1.175 2.725 -0.066 - 2TET H31 81 1.552 2.881 0.036 - 2TET H32 82 1.505 2.791 -0.199 - 2TET H33 83 1.223 2.802 -0.229 - 2TET H34 84 1.481 2.565 -0.245 - 2TET H35 85 1.331 2.550 -0.143 - 2TET H36 86 1.496 2.564 -0.074 - 2TET H37 87 1.334 2.895 0.627 - 2TET H38 88 1.265 2.661 0.701 - 3TET C45 89 1.339 2.784 -0.398 - 3TET O5 90 1.447 2.747 -0.439 - 3TET C46 91 1.234 2.832 -0.493 - 3TET C47 92 1.240 2.794 -0.631 - 3TET C48 93 1.150 2.844 -0.734 - 3TET C49 94 1.046 2.933 -0.688 - 3TET C50 95 0.954 2.996 -0.782 - 3TET C51 96 0.994 3.085 -0.882 - 3TET C52 97 0.896 3.133 -0.971 - 3TET C53 98 0.757 3.106 -0.955 - 3TET O6 99 0.675 3.165 -1.051 - 3TET C54 100 0.535 3.146 -1.026 - 3TET C55 101 0.721 3.017 -0.851 - 3TET C56 102 0.816 2.954 -0.770 - 3TET C57 103 1.128 3.139 -0.899 - 3TET C58 104 1.198 3.131 -1.017 - 3TET C59 105 1.334 3.170 -1.036 - 3TET C60 106 1.403 3.225 -0.930 - 3TET C61 107 1.336 3.237 -0.808 - 3TET C62 108 1.204 3.191 -0.791 - 3TET C63 109 1.408 3.288 -0.685 - 3TET N3 110 1.467 3.416 -0.723 - 3TET C64 111 1.512 3.187 -0.644 - 3TET C65 112 1.034 2.964 -0.549 - 3TET C66 113 1.132 2.913 -0.453 - 3TET H39 114 1.321 2.728 -0.664 - 3TET H40 115 1.166 2.825 -0.839 - 3TET H41 116 0.928 3.202 -1.049 - 3TET H42 117 0.505 3.041 -1.029 - 3TET H43 118 0.480 3.202 -1.103 - 3TET H44 119 0.505 3.198 -0.935 - 3TET H45 120 0.622 2.975 -0.833 - 3TET H46 121 0.782 2.876 -0.703 - 3TET H47 122 1.136 3.084 -1.092 - 3TET H48 123 1.390 3.171 -1.129 - 3TET H49 124 1.503 3.264 -0.945 - 3TET H50 125 1.155 3.202 -0.695 - 3TET H51 126 1.339 3.298 -0.600 - 3TET H52 127 1.551 3.414 -0.781 - 3TET H53 128 1.589 3.167 -0.719 - 3TET H54 129 1.465 3.091 -0.618 - 3TET H55 130 1.569 3.206 -0.553 - 3TET H56 131 0.962 3.037 -0.513 - 3TET H57 132 1.123 2.950 -0.352 - 4TET C67 133 1.454 3.532 -0.645 - 4TET O7 134 1.381 3.537 -0.547 - 4TET C68 135 1.527 3.653 -0.691 - 4TET C69 136 1.586 3.657 -0.823 - 4TET C70 137 1.656 3.771 -0.861 - 4TET C71 138 1.673 3.876 -0.777 - 4TET C72 139 1.740 4.000 -0.832 - 4TET C73 140 1.857 4.005 -0.913 - 4TET C74 141 1.919 4.126 -0.943 - 4TET C75 142 1.862 4.250 -0.911 - 4TET O8 143 1.904 4.375 -0.948 - 4TET C76 144 1.972 4.388 -1.075 - 4TET C77 145 1.739 4.250 -0.838 - 4TET C78 146 1.684 4.127 -0.797 - 4TET C79 147 1.931 3.890 -0.969 - 4TET C80 148 1.963 3.891 -1.104 - 4TET C81 149 2.016 3.779 -1.171 - 4TET C82 150 2.037 3.667 -1.088 - 4TET C83 151 2.012 3.656 -0.952 - 4TET C84 152 1.955 3.775 -0.892 - 4TET C85 153 2.042 3.533 -0.873 - 4TET N4 154 1.919 3.478 -0.830 - 4TET C86 155 2.146 3.572 -0.763 - 4TET C87 156 1.621 3.873 -0.645 - 4TET C88 157 1.546 3.761 -0.600 - 4TET H58 158 1.569 3.577 -0.894 - 4TET H59 159 1.692 3.775 -0.963 - 4TET H60 160 2.015 4.135 -0.992 - 4TET H61 161 1.913 4.332 -1.148 - 4TET H62 162 2.078 4.356 -1.076 - 4TET H63 163 1.968 4.491 -1.108 - 4TET H64 164 1.699 4.347 -0.812 - 4TET H65 165 1.596 4.124 -0.732 - 4TET H66 166 1.949 3.977 -1.168 - 4TET H67 167 2.039 3.769 -1.276 - 4TET H68 168 2.079 3.580 -1.137 - 4TET H69 169 1.927 3.778 -0.787 - 4TET H70 170 2.091 3.459 -0.937 - 4TET H71 171 1.862 3.549 -0.781 - 4TET H72 172 2.175 3.485 -0.704 - 4TET H73 173 2.105 3.647 -0.696 - 4TET H74 174 2.244 3.606 -0.798 - 4TET H75 175 1.637 3.959 -0.581 - 4TET H76 176 1.510 3.759 -0.500 - 5CAP C89 177 2.064 2.447 1.125 - 5CAP O9 178 1.929 2.469 1.179 - 5CAP H77 179 2.142 2.443 1.203 - 5CAP H78 180 2.094 2.528 1.057 - 5CAP H79 181 2.075 2.353 1.072 - 6CAP C90 182 1.769 3.101 -1.001 - 6CAP C91 183 1.849 3.215 -1.072 - 6CAP C92 184 1.756 3.296 -1.168 - 6CAP C93 185 1.957 3.155 -1.167 - 6CAP O10 186 1.921 3.294 -0.977 - 6CAP C94 187 1.853 3.380 -0.894 - 6CAP O11 188 1.739 3.374 -0.861 - 6CAP H80 189 1.689 3.134 -0.935 - 6CAP H81 190 1.838 3.042 -0.940 - 6CAP H82 191 1.725 3.041 -1.081 - 6CAP H83 192 1.663 3.335 -1.124 - 6CAP H84 193 1.713 3.223 -1.236 - 6CAP H85 194 1.811 3.377 -1.217 - 6CAP H86 195 2.027 3.098 -1.107 - 6CAP H87 196 1.911 3.084 -1.235 - 6CAP H88 197 2.003 3.232 -1.232 - 4.36480 4.36480 4.36480 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216000.0 - 197 - 1TET C1 1 1.130 2.165 0.124 - 1TET O1 2 1.225 2.169 0.049 - 1TET C2 3 1.132 2.222 0.263 - 1TET C3 4 1.257 2.271 0.313 - 1TET C4 5 1.265 2.345 0.431 - 1TET C5 6 1.148 2.355 0.508 - 1TET C6 7 1.148 2.424 0.639 - 1TET C7 8 1.178 2.563 0.648 - 1TET C8 9 1.166 2.617 0.776 - 1TET C9 10 1.136 2.545 0.890 - 1TET O2 11 1.144 2.607 1.010 - 1TET C10 12 1.144 2.534 1.136 - 1TET C11 13 1.100 2.406 0.877 - 1TET C12 14 1.108 2.346 0.751 - 1TET C13 15 1.221 2.646 0.535 - 1TET C14 16 1.138 2.647 0.421 - 1TET C15 17 1.166 2.735 0.318 - 1TET C16 18 1.268 2.827 0.327 - 1TET C17 19 1.345 2.822 0.440 - 1TET C18 20 1.323 2.735 0.539 - 1TET C19 21 1.462 2.915 0.463 - 1TET N1 22 1.484 3.016 0.366 - 1TET C20 23 1.594 2.841 0.478 - 1TET C21 24 1.027 2.301 0.468 - 1TET C22 25 1.021 2.229 0.347 - 1TET H1 26 1.348 2.261 0.256 - 1TET H2 27 1.364 2.382 0.456 - 1TET H3 28 1.183 2.723 0.790 - 1TET H4 29 1.217 2.452 1.127 - 1TET H5 30 1.045 2.495 1.160 - 1TET H6 31 1.174 2.594 1.223 - 1TET H7 32 1.076 2.336 0.956 - 1TET H8 33 1.088 2.240 0.736 - 1TET H9 34 1.051 2.583 0.415 - 1TET H10 35 1.100 2.738 0.231 - 1TET H11 36 1.294 2.891 0.243 - 1TET H12 37 1.374 2.738 0.635 - 1TET H13 38 1.458 2.963 0.561 - 1TET H14 39 1.536 2.978 0.287 - 1TET H15 40 1.678 2.911 0.473 - 1TET H16 41 1.605 2.765 0.401 - 1TET H17 42 1.599 2.794 0.576 - 1TET H18 43 0.940 2.312 0.534 - 1TET H19 44 0.925 2.185 0.320 - 2TET C23 45 1.451 3.148 0.374 - 2TET O3 46 1.407 3.197 0.480 - 2TET C24 47 1.470 3.242 0.261 - 2TET C25 48 1.481 3.384 0.275 - 2TET C26 49 1.495 3.469 0.166 - 2TET C27 50 1.506 3.415 0.038 - 2TET C28 51 1.524 3.504 -0.078 - 2TET C29 52 1.427 3.542 -0.170 - 2TET C30 53 1.463 3.617 -0.280 - 2TET C31 54 1.593 3.672 -0.294 - 2TET O4 55 1.605 3.768 -0.394 - 2TET C32 56 1.735 3.823 -0.427 - 2TET C33 57 1.688 3.633 -0.208 - 2TET C34 58 1.662 3.543 -0.104 - 2TET C35 59 1.283 3.509 -0.162 - 2TET C36 60 1.211 3.516 -0.043 - 2TET C37 61 1.078 3.484 -0.034 - 2TET C38 62 1.013 3.431 -0.145 - 2TET C39 63 1.076 3.418 -0.265 - 2TET C40 64 1.211 3.458 -0.274 - 2TET C41 65 1.000 3.357 -0.384 - 2TET N2 66 1.077 3.277 -0.467 - 2TET C42 67 0.953 3.480 -0.477 - 2TET C43 68 1.497 3.281 0.019 - 2TET C44 69 1.488 3.194 0.130 - 2TET H20 70 1.469 3.431 0.372 - 2TET H21 71 1.495 3.576 0.186 - 2TET H22 72 1.386 3.656 -0.346 - 2TET H23 73 1.786 3.857 -0.337 - 2TET H24 74 1.722 3.913 -0.488 - 2TET H25 75 1.796 3.746 -0.477 - 2TET H26 76 1.784 3.686 -0.215 - 2TET H27 77 1.738 3.517 -0.031 - 2TET H28 78 1.262 3.558 0.044 - 2TET H29 79 1.022 3.494 0.059 - 2TET H30 80 0.916 3.384 -0.137 - 2TET H31 81 1.251 3.452 -0.374 - 2TET H32 82 0.916 3.307 -0.338 - 2TET H33 83 1.176 3.299 -0.468 - 2TET H34 84 1.035 3.546 -0.508 - 2TET H35 85 0.889 3.549 -0.420 - 2TET H36 86 0.891 3.437 -0.557 - 2TET H37 87 1.511 3.244 -0.083 - 2TET H38 88 1.476 3.089 0.107 - 3TET C45 89 1.039 3.151 -0.516 - 3TET O5 90 0.918 3.130 -0.519 - 3TET C46 91 1.142 3.047 -0.547 - 3TET C47 92 1.100 2.928 -0.608 - 3TET C48 93 1.197 2.832 -0.637 - 3TET C49 94 1.332 2.846 -0.602 - 3TET C50 95 1.418 2.727 -0.610 - 3TET C51 96 1.445 2.646 -0.493 - 3TET C52 97 1.534 2.540 -0.502 - 3TET C53 98 1.596 2.505 -0.623 - 3TET O6 99 1.671 2.398 -0.640 - 3TET C54 100 1.727 2.321 -0.530 - 3TET C55 101 1.558 2.576 -0.738 - 3TET C56 102 1.466 2.685 -0.731 - 3TET C57 103 1.382 2.682 -0.367 - 3TET C58 104 1.245 2.655 -0.344 - 3TET C59 105 1.185 2.676 -0.222 - 3TET C60 106 1.264 2.712 -0.115 - 3TET C61 107 1.404 2.731 -0.124 - 3TET C62 108 1.456 2.720 -0.256 - 3TET C63 109 1.482 2.767 -0.004 - 3TET N3 110 1.593 2.855 -0.040 - 3TET C64 111 1.517 2.635 0.066 - 3TET C65 112 1.376 2.964 -0.551 - 3TET C66 113 1.283 3.063 -0.521 - 3TET H39 114 0.996 2.900 -0.609 - 3TET H40 115 1.171 2.732 -0.669 - 3TET H41 116 1.554 2.471 -0.420 - 3TET H42 117 1.647 2.262 -0.486 - 3TET H43 118 1.785 2.377 -0.456 - 3TET H44 119 1.798 2.249 -0.571 - 3TET H45 120 1.586 2.535 -0.834 - 3TET H46 121 1.444 2.743 -0.819 - 3TET H47 122 1.185 2.611 -0.424 - 3TET H48 123 1.080 2.669 -0.195 - 3TET H49 124 1.208 2.723 -0.022 - 3TET H50 125 1.562 2.725 -0.276 - 3TET H51 126 1.418 2.822 0.064 - 3TET H52 127 1.612 2.861 -0.141 - 3TET H53 128 1.426 2.576 0.079 - 3TET H54 129 1.567 2.659 0.160 - 3TET H55 130 1.592 2.574 0.015 - 3TET H56 131 1.482 2.976 -0.530 - 3TET H57 132 1.332 3.149 -0.479 - 4TET C67 133 1.674 2.919 0.047 - 4TET O7 134 1.655 2.908 0.172 - 4TET C68 135 1.783 3.002 -0.011 - 4TET C69 136 1.849 2.972 -0.130 - 4TET C70 137 1.954 3.049 -0.182 - 4TET C71 138 1.987 3.172 -0.120 - 4TET C72 139 2.099 3.250 -0.164 - 4TET C73 140 2.108 3.308 -0.291 - 4TET C74 141 2.230 3.376 -0.323 - 4TET C75 142 2.333 3.401 -0.226 - 4TET O8 143 2.437 3.489 -0.243 - 4TET C76 144 2.506 3.506 -0.368 - 4TET C77 145 2.321 3.347 -0.100 - 4TET C78 146 2.206 3.279 -0.066 - 4TET C79 147 2.019 3.280 -0.400 - 4TET C80 148 2.061 3.215 -0.519 - 4TET C81 149 1.966 3.180 -0.620 - 4TET C82 150 1.828 3.200 -0.603 - 4TET C83 151 1.787 3.264 -0.490 - 4TET C84 152 1.884 3.297 -0.387 - 4TET C85 153 1.639 3.282 -0.465 - 4TET N4 154 1.600 3.414 -0.509 - 4TET C86 155 1.600 3.240 -0.322 - 4TET C87 156 1.923 3.197 0.003 - 4TET C88 157 1.829 3.114 0.058 - 4TET H58 158 1.810 2.889 -0.189 - 4TET H59 159 2.011 3.026 -0.272 - 4TET H60 160 2.239 3.412 -0.425 - 4TET H61 161 2.437 3.523 -0.451 - 4TET H62 162 2.556 3.411 -0.389 - 4TET H63 163 2.577 3.590 -0.371 - 4TET H64 164 2.387 3.356 -0.015 - 4TET H65 165 2.192 3.244 0.035 - 4TET H66 166 2.168 3.205 -0.537 - 4TET H67 167 1.997 3.129 -0.710 - 4TET H68 168 1.757 3.159 -0.674 - 4TET H69 169 1.848 3.333 -0.291 - 4TET H70 170 1.593 3.204 -0.526 - 4TET H71 171 1.675 3.482 -0.518 - 4TET H72 172 1.495 3.210 -0.318 - 4TET H73 173 1.605 3.336 -0.269 - 4TET H74 174 1.659 3.160 -0.279 - 4TET H75 175 1.959 3.282 0.060 - 4TET H76 176 1.782 3.136 0.153 - 5CAP C89 177 1.009 2.050 -0.045 - 5CAP O9 178 1.018 2.104 0.091 - 5CAP H77 179 1.100 1.991 -0.059 - 5CAP H78 180 1.012 2.133 -0.116 - 5CAP H79 181 0.919 1.988 -0.057 - 6CAP C90 182 1.423 3.755 -0.785 - 6CAP C91 183 1.388 3.610 -0.749 - 6CAP C92 184 1.372 3.530 -0.875 - 6CAP C93 185 1.257 3.605 -0.665 - 6CAP O10 186 1.498 3.557 -0.672 - 6CAP C94 187 1.494 3.438 -0.602 - 6CAP O11 188 1.422 3.342 -0.634 - 6CAP H80 189 1.456 3.806 -0.694 - 6CAP H81 190 1.337 3.815 -0.817 - 6CAP H82 191 1.504 3.763 -0.858 - 6CAP H83 192 1.365 3.423 -0.853 - 6CAP H84 193 1.457 3.539 -0.943 - 6CAP H85 194 1.276 3.550 -0.923 - 6CAP H86 195 1.170 3.638 -0.722 - 6CAP H87 196 1.234 3.509 -0.619 - 6CAP H88 197 1.263 3.675 -0.581 - 4.35942 4.35942 4.35942 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222000.0 - 197 - 1TET C1 1 1.312 2.288 1.124 - 1TET O1 2 1.254 2.336 1.218 - 1TET C2 3 1.292 2.362 0.998 - 1TET C3 4 1.372 2.331 0.886 - 1TET C4 5 1.367 2.400 0.770 - 1TET C5 6 1.268 2.504 0.760 - 1TET C6 7 1.267 2.586 0.636 - 1TET C7 8 1.276 2.541 0.503 - 1TET C8 9 1.266 2.633 0.397 - 1TET C9 10 1.257 2.776 0.415 - 1TET O2 11 1.259 2.857 0.302 - 1TET C10 12 1.245 3.000 0.320 - 1TET C11 13 1.254 2.822 0.546 - 1TET C12 14 1.261 2.729 0.651 - 1TET C13 15 1.289 2.399 0.455 - 1TET C14 16 1.214 2.301 0.523 - 1TET C15 17 1.234 2.164 0.484 - 1TET C16 18 1.297 2.132 0.362 - 1TET C17 19 1.368 2.231 0.296 - 1TET C18 20 1.371 2.364 0.346 - 1TET C19 21 1.435 2.202 0.162 - 1TET N1 22 1.568 2.262 0.156 - 1TET C20 23 1.356 2.247 0.046 - 1TET C21 24 1.188 2.534 0.872 - 1TET C22 25 1.193 2.464 0.990 - 1TET H1 26 1.437 2.243 0.885 - 1TET H2 27 1.443 2.378 0.695 - 1TET H3 28 1.260 2.604 0.292 - 1TET H4 29 1.141 3.021 0.343 - 1TET H5 30 1.267 3.045 0.223 - 1TET H6 31 1.316 3.048 0.388 - 1TET H7 32 1.257 2.930 0.563 - 1TET H8 33 1.269 2.763 0.754 - 1TET H9 34 1.143 2.314 0.604 - 1TET H10 35 1.182 2.085 0.537 - 1TET H11 36 1.296 2.030 0.327 - 1TET H12 37 1.419 2.442 0.290 - 1TET H13 38 1.452 2.094 0.156 - 1TET H14 39 1.588 2.359 0.133 - 1TET H15 40 1.405 2.232 -0.051 - 1TET H16 41 1.337 2.353 0.057 - 1TET H17 42 1.263 2.188 0.048 - 1TET H18 43 1.134 2.627 0.866 - 1TET H19 44 1.132 2.490 1.076 - 2TET C23 45 1.685 2.186 0.181 - 2TET O3 46 1.674 2.068 0.196 - 2TET C24 47 1.817 2.258 0.172 - 2TET C25 48 1.842 2.360 0.083 - 2TET C26 49 1.957 2.426 0.076 - 2TET C27 50 2.054 2.402 0.172 - 2TET C28 51 2.169 2.496 0.189 - 2TET C29 52 2.159 2.637 0.208 - 2TET C30 53 2.279 2.700 0.243 - 2TET C31 54 2.409 2.648 0.247 - 2TET O4 55 2.511 2.741 0.268 - 2TET C32 56 2.637 2.679 0.307 - 2TET C33 57 2.418 2.510 0.225 - 2TET C34 58 2.298 2.436 0.195 - 2TET C35 59 2.033 2.715 0.201 - 2TET C36 60 2.029 2.840 0.133 - 2TET C37 61 1.911 2.922 0.136 - 2TET C38 62 1.795 2.876 0.200 - 2TET C39 63 1.799 2.747 0.258 - 2TET C40 64 1.915 2.671 0.263 - 2TET C41 65 1.668 2.689 0.314 - 2TET N2 66 1.556 2.720 0.228 - 2TET C42 67 1.631 2.743 0.461 - 2TET C43 68 2.048 2.294 0.264 - 2TET C44 69 1.929 2.223 0.253 - 2TET H20 70 1.759 2.387 0.019 - 2TET H21 71 1.967 2.506 0.002 - 2TET H22 72 2.267 2.808 0.259 - 2TET H23 73 2.692 2.628 0.227 - 2TET H24 74 2.631 2.604 0.386 - 2TET H25 75 2.703 2.761 0.338 - 2TET H26 76 2.513 2.458 0.220 - 2TET H27 77 2.314 2.329 0.178 - 2TET H28 78 2.119 2.888 0.096 - 2TET H29 79 1.900 3.021 0.092 - 2TET H30 80 1.706 2.938 0.198 - 2TET H31 81 1.913 2.578 0.320 - 2TET H32 82 1.677 2.580 0.322 - 2TET H33 83 1.482 2.778 0.265 - 2TET H34 84 1.625 2.853 0.462 - 2TET H35 85 1.716 2.726 0.529 - 2TET H36 86 1.545 2.690 0.505 - 2TET H37 87 2.130 2.267 0.328 - 2TET H38 88 1.924 2.138 0.319 - 3TET C45 89 1.530 2.658 0.105 - 3TET O5 90 1.598 2.564 0.071 - 3TET C46 91 1.435 2.726 0.016 - 3TET C47 92 1.401 2.862 0.029 - 3TET C48 93 1.305 2.916 -0.060 - 3TET C49 94 1.251 2.846 -0.166 - 3TET C50 95 1.136 2.904 -0.246 - 3TET C51 96 1.135 3.018 -0.325 - 3TET C52 97 1.018 3.061 -0.381 - 3TET C53 98 0.895 2.991 -0.371 - 3TET O6 99 0.789 3.053 -0.428 - 3TET C54 100 0.665 3.038 -0.375 - 3TET C55 101 0.896 2.874 -0.298 - 3TET C56 102 1.011 2.833 -0.227 - 3TET C57 103 1.251 3.110 -0.332 - 3TET C58 104 1.381 3.058 -0.363 - 3TET C59 105 1.484 3.148 -0.374 - 3TET C60 106 1.466 3.281 -0.358 - 3TET C61 107 1.343 3.341 -0.327 - 3TET C62 108 1.233 3.251 -0.320 - 3TET C63 109 1.329 3.487 -0.302 - 3TET N3 110 1.292 3.554 -0.430 - 3TET C64 111 1.457 3.553 -0.251 - 3TET C65 112 1.294 2.712 -0.183 - 3TET C66 113 1.385 2.653 -0.090 - 3TET H39 114 1.436 2.928 0.107 - 3TET H40 115 1.276 3.020 -0.053 - 3TET H41 116 1.022 3.160 -0.423 - 3TET H42 117 0.660 3.059 -0.267 - 3TET H43 118 0.634 2.933 -0.383 - 3TET H44 119 0.588 3.089 -0.434 - 3TET H45 120 0.807 2.812 -0.292 - 3TET H46 121 0.999 2.748 -0.162 - 3TET H47 122 1.393 2.951 -0.368 - 3TET H48 123 1.585 3.115 -0.397 - 3TET H49 124 1.557 3.337 -0.374 - 3TET H50 125 1.135 3.286 -0.291 - 3TET H51 126 1.258 3.508 -0.220 - 3TET H52 127 1.360 3.550 -0.506 - 3TET H53 128 1.438 3.645 -0.198 - 3TET H54 129 1.531 3.567 -0.331 - 3TET H55 130 1.492 3.479 -0.179 - 3TET H56 131 1.247 2.649 -0.257 - 3TET H57 132 1.418 2.549 -0.098 - 4TET C67 133 1.176 3.628 -0.454 - 4TET O7 134 1.103 3.645 -0.363 - 4TET C68 135 1.160 3.696 -0.587 - 4TET C69 136 1.078 3.802 -0.606 - 4TET C70 137 1.044 3.857 -0.732 - 4TET C71 138 1.099 3.797 -0.847 - 4TET C72 139 1.064 3.855 -0.983 - 4TET C73 140 1.160 3.865 -1.087 - 4TET C74 141 1.123 3.913 -1.215 - 4TET C75 142 0.995 3.954 -1.243 - 4TET O8 143 0.953 4.013 -1.360 - 4TET C76 144 0.955 3.921 -1.467 - 4TET C77 145 0.902 3.947 -1.143 - 4TET C78 146 0.928 3.896 -1.012 - 4TET C79 147 1.301 3.838 -1.069 - 4TET C80 148 1.383 3.759 -1.145 - 4TET C81 149 1.517 3.735 -1.107 - 4TET C82 150 1.573 3.791 -0.989 - 4TET C83 151 1.494 3.879 -0.914 - 4TET C84 152 1.359 3.906 -0.958 - 4TET C85 153 1.552 3.934 -0.785 - 4TET N4 154 1.520 3.839 -0.684 - 4TET C86 155 1.500 4.072 -0.737 - 4TET C87 156 1.181 3.682 -0.832 - 4TET C88 157 1.210 3.638 -0.705 - 4TET H58 158 1.039 3.846 -0.515 - 4TET H59 159 0.989 3.948 -0.748 - 4TET H60 160 1.194 3.918 -1.297 - 4TET H61 161 0.895 3.965 -1.547 - 4TET H62 162 0.913 3.823 -1.441 - 4TET H63 163 1.056 3.895 -1.502 - 4TET H64 164 0.799 3.977 -1.160 - 4TET H65 165 0.847 3.893 -0.941 - 4TET H66 166 1.337 3.717 -1.235 - 4TET H67 167 1.576 3.661 -1.160 - 4TET H68 168 1.673 3.761 -0.959 - 4TET H69 169 1.295 3.966 -0.892 - 4TET H70 170 1.657 3.959 -0.807 - 4TET H71 171 1.423 3.809 -0.684 - 4TET H72 172 1.524 4.150 -0.809 - 4TET H73 173 1.554 4.101 -0.646 - 4TET H74 174 1.394 4.076 -0.709 - 4TET H75 175 1.233 3.640 -0.918 - 4TET H76 176 1.268 3.548 -0.685 - 5CAP C89 177 1.390 2.117 1.260 - 5CAP O9 178 1.389 2.181 1.127 - 5CAP H77 179 1.429 2.190 1.330 - 5CAP H78 180 1.458 2.031 1.258 - 5CAP H79 181 1.292 2.075 1.285 - 6CAP C90 182 1.844 3.646 -0.496 - 6CAP C91 183 1.831 3.656 -0.651 - 6CAP C92 184 1.807 3.517 -0.708 - 6CAP C93 185 1.968 3.693 -0.705 - 6CAP O10 186 1.738 3.752 -0.686 - 6CAP C94 187 1.603 3.736 -0.654 - 6CAP O11 188 1.547 3.638 -0.606 - 6CAP H80 189 1.922 3.575 -0.464 - 6CAP H81 190 1.756 3.600 -0.449 - 6CAP H82 191 1.866 3.747 -0.460 - 6CAP H83 192 1.893 3.451 -0.691 - 6CAP H84 193 1.788 3.513 -0.815 - 6CAP H85 194 1.725 3.467 -0.655 - 6CAP H86 195 2.045 3.619 -0.682 - 6CAP H87 196 1.960 3.688 -0.813 - 6CAP H88 197 2.000 3.790 -0.664 - 4.36982 4.36982 4.36982 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228000.0 - 197 - 1TET C1 1 1.278 2.274 0.846 - 1TET O1 2 1.210 2.174 0.834 - 1TET C2 3 1.211 2.406 0.842 - 1TET C3 4 1.083 2.411 0.788 - 1TET C4 5 1.017 2.536 0.781 - 1TET C5 6 1.076 2.652 0.828 - 1TET C6 7 0.991 2.774 0.823 - 1TET C7 8 1.041 2.897 0.769 - 1TET C8 9 0.963 3.016 0.778 - 1TET C9 10 0.833 3.017 0.835 - 1TET O2 11 0.747 3.129 0.837 - 1TET C10 12 0.790 3.250 0.777 - 1TET C11 13 0.785 2.898 0.882 - 1TET C12 14 0.864 2.778 0.881 - 1TET C13 15 1.167 2.905 0.694 - 1TET C14 16 1.191 2.823 0.581 - 1TET C15 17 1.320 2.818 0.522 - 1TET C16 18 1.420 2.910 0.560 - 1TET C17 19 1.392 2.999 0.659 - 1TET C18 20 1.269 2.998 0.731 - 1TET C19 21 1.490 3.107 0.704 - 1TET N1 22 1.543 3.176 0.586 - 1TET C20 23 1.600 3.025 0.772 - 1TET C21 24 1.206 2.641 0.883 - 1TET C22 25 1.276 2.517 0.890 - 1TET H1 26 1.041 2.315 0.762 - 1TET H2 27 0.915 2.538 0.743 - 1TET H3 28 1.015 3.100 0.731 - 1TET H4 29 0.712 3.323 0.800 - 1TET H5 30 0.803 3.237 0.669 - 1TET H6 31 0.884 3.287 0.817 - 1TET H7 32 0.686 2.904 0.924 - 1TET H8 33 0.813 2.691 0.921 - 1TET H9 34 1.108 2.762 0.546 - 1TET H10 35 1.341 2.750 0.440 - 1TET H11 36 1.515 2.906 0.506 - 1TET H12 37 1.251 3.072 0.808 - 1TET H13 38 1.442 3.183 0.767 - 1TET H14 39 1.523 3.132 0.497 - 1TET H15 40 1.681 3.090 0.807 - 1TET H16 41 1.645 2.957 0.699 - 1TET H17 42 1.558 2.973 0.858 - 1TET H18 43 1.257 2.730 0.920 - 1TET H19 44 1.374 2.510 0.934 - 2TET C23 45 1.596 3.305 0.589 - 2TET O3 46 1.609 3.367 0.694 - 2TET C24 47 1.648 3.364 0.468 - 2TET C25 48 1.681 3.282 0.359 - 2TET C26 49 1.737 3.328 0.242 - 2TET C27 50 1.760 3.468 0.238 - 2TET C28 51 1.814 3.519 0.109 - 2TET C29 52 1.767 3.481 -0.019 - 2TET C30 53 1.828 3.536 -0.131 - 2TET C31 54 1.938 3.626 -0.122 - 2TET O4 55 2.007 3.688 -0.225 - 2TET C32 56 1.938 3.695 -0.353 - 2TET C33 57 1.990 3.650 0.003 - 2TET C34 58 1.933 3.600 0.122 - 2TET C35 59 1.638 3.405 -0.043 - 2TET C36 60 1.524 3.439 0.022 - 2TET C37 61 1.410 3.365 0.011 - 2TET C38 62 1.405 3.244 -0.059 - 2TET C39 63 1.524 3.207 -0.134 - 2TET C40 64 1.641 3.289 -0.122 - 2TET C41 65 1.527 3.084 -0.211 - 2TET N2 66 1.433 3.100 -0.327 - 2TET C42 67 1.480 2.961 -0.134 - 2TET C43 68 1.734 3.553 0.344 - 2TET C44 69 1.682 3.502 0.465 - 2TET H20 70 1.659 3.176 0.366 - 2TET H21 71 1.756 3.258 0.163 - 2TET H22 72 1.785 3.496 -0.222 - 2TET H23 73 1.976 3.616 -0.419 - 2TET H24 74 1.954 3.788 -0.408 - 2TET H25 75 1.830 3.679 -0.344 - 2TET H26 76 2.073 3.719 0.013 - 2TET H27 77 1.968 3.623 0.222 - 2TET H28 78 1.516 3.529 0.084 - 2TET H29 79 1.324 3.396 0.070 - 2TET H30 80 1.311 3.188 -0.064 - 2TET H31 81 1.735 3.259 -0.165 - 2TET H32 82 1.628 3.064 -0.248 - 2TET H33 83 1.376 3.184 -0.322 - 2TET H34 84 1.525 2.978 -0.035 - 2TET H35 85 1.521 2.870 -0.179 - 2TET H36 86 1.375 2.935 -0.127 - 2TET H37 87 1.758 3.659 0.340 - 2TET H38 88 1.677 3.566 0.552 - 3TET C45 89 1.424 3.009 -0.430 - 3TET O5 90 1.511 2.923 -0.428 - 3TET C46 91 1.332 3.034 -0.539 - 3TET C47 92 1.252 3.143 -0.548 - 3TET C48 93 1.162 3.161 -0.654 - 3TET C49 94 1.159 3.070 -0.764 - 3TET C50 95 1.063 3.087 -0.876 - 3TET C51 96 1.085 3.061 -1.011 - 3TET C52 97 0.978 3.050 -1.104 - 3TET C53 98 0.848 3.075 -1.063 - 3TET O6 99 0.756 3.055 -1.166 - 3TET C54 100 0.627 3.108 -1.140 - 3TET C55 101 0.826 3.104 -0.932 - 3TET C56 102 0.931 3.121 -0.844 - 3TET C57 103 1.219 3.029 -1.055 - 3TET C58 104 1.254 2.910 -1.116 - 3TET C59 105 1.383 2.886 -1.172 - 3TET C60 106 1.480 2.983 -1.149 - 3TET C61 107 1.450 3.102 -1.083 - 3TET C62 108 1.320 3.125 -1.034 - 3TET C63 109 1.564 3.209 -1.065 - 3TET N3 110 1.613 3.195 -0.928 - 3TET C64 111 1.515 3.348 -1.086 - 3TET C65 112 1.245 2.958 -0.757 - 3TET C66 113 1.333 2.948 -0.650 - 3TET H39 114 1.251 3.226 -0.477 - 3TET H40 115 1.096 3.247 -0.653 - 3TET H41 116 1.009 3.029 -1.206 - 3TET H42 117 0.581 3.053 -1.058 - 3TET H43 118 0.569 3.093 -1.231 - 3TET H44 119 0.628 3.213 -1.111 - 3TET H45 120 0.725 3.123 -0.899 - 3TET H46 121 0.901 3.148 -0.743 - 3TET H47 122 1.172 2.841 -1.134 - 3TET H48 123 1.403 2.800 -1.233 - 3TET H49 124 1.579 2.984 -1.196 - 3TET H50 125 1.289 3.216 -0.983 - 3TET H51 126 1.641 3.190 -1.141 - 3TET H52 127 1.549 3.160 -0.857 - 3TET H53 128 1.472 3.359 -1.186 - 3TET H54 129 1.601 3.416 -1.087 - 3TET H55 130 1.444 3.382 -1.011 - 3TET H56 131 1.262 2.882 -0.832 - 3TET H57 132 1.412 2.873 -0.649 - 4TET C67 133 1.742 3.226 -0.885 - 4TET O7 134 1.821 3.269 -0.972 - 4TET C68 135 1.793 3.218 -0.740 - 4TET C69 136 1.723 3.162 -0.632 - 4TET C70 137 1.786 3.151 -0.508 - 4TET C71 138 1.916 3.189 -0.486 - 4TET C72 139 1.972 3.182 -0.350 - 4TET C73 140 1.978 3.064 -0.276 - 4TET C74 141 2.016 3.072 -0.141 - 4TET C75 142 2.062 3.190 -0.082 - 4TET O8 143 2.105 3.179 0.049 - 4TET C76 144 2.142 3.297 0.113 - 4TET C77 145 2.072 3.302 -0.163 - 4TET C78 146 2.026 3.300 -0.298 - 4TET C79 147 1.954 2.936 -0.334 - 4TET C80 148 2.013 2.903 -0.462 - 4TET C81 149 1.996 2.777 -0.524 - 4TET C82 150 1.917 2.682 -0.461 - 4TET C83 151 1.852 2.709 -0.344 - 4TET C84 152 1.877 2.837 -0.276 - 4TET C85 153 1.750 2.609 -0.293 - 4TET N4 154 1.617 2.662 -0.329 - 4TET C86 155 1.759 2.581 -0.143 - 4TET C87 156 1.988 3.239 -0.596 - 4TET C88 157 1.925 3.254 -0.718 - 4TET H58 158 1.621 3.128 -0.641 - 4TET H59 159 1.736 3.095 -0.429 - 4TET H60 160 2.009 2.985 -0.079 - 4TET H61 161 2.067 3.373 0.090 - 4TET H62 162 2.238 3.340 0.083 - 4TET H63 163 2.146 3.269 0.218 - 4TET H64 164 2.116 3.399 -0.140 - 4TET H65 165 2.046 3.393 -0.350 - 4TET H66 166 2.060 2.983 -0.519 - 4TET H67 167 2.047 2.753 -0.617 - 4TET H68 168 1.895 2.589 -0.515 - 4TET H69 169 1.830 2.871 -0.184 - 4TET H70 170 1.771 2.513 -0.342 - 4TET H71 171 1.611 2.758 -0.364 - 4TET H72 172 1.855 2.538 -0.113 - 4TET H73 173 1.679 2.512 -0.116 - 4TET H74 174 1.744 2.670 -0.080 - 4TET H75 175 2.092 3.267 -0.580 - 4TET H76 176 1.985 3.301 -0.794 - 5CAP C89 177 1.474 2.149 0.868 - 5CAP O9 178 1.416 2.277 0.847 - 5CAP H77 179 1.491 2.099 0.773 - 5CAP H78 180 1.416 2.083 0.934 - 5CAP H79 181 1.575 2.161 0.907 - 6CAP C90 182 1.174 2.747 -0.333 - 6CAP C91 183 1.261 2.623 -0.363 - 6CAP C92 184 1.247 2.576 -0.508 - 6CAP C93 185 1.224 2.513 -0.264 - 6CAP O10 186 1.393 2.670 -0.345 - 6CAP C94 187 1.501 2.589 -0.339 - 6CAP O11 188 1.499 2.466 -0.336 - 6CAP H80 189 1.067 2.727 -0.327 - 6CAP H81 190 1.185 2.825 -0.409 - 6CAP H82 191 1.209 2.793 -0.240 - 6CAP H83 192 1.318 2.495 -0.522 - 6CAP H84 193 1.266 2.659 -0.577 - 6CAP H85 194 1.149 2.528 -0.524 - 6CAP H86 195 1.251 2.527 -0.159 - 6CAP H87 196 1.115 2.500 -0.266 - 6CAP H88 197 1.261 2.414 -0.290 - 4.36644 4.36644 4.36644 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232000.0 - 197 - 1TET C1 1 1.339 2.835 0.866 - 1TET O1 2 1.456 2.842 0.826 - 1TET C2 3 1.225 2.813 0.767 - 1TET C3 4 1.102 2.868 0.805 - 1TET C4 5 0.992 2.851 0.724 - 1TET C5 6 1.002 2.789 0.594 - 1TET C6 7 0.889 2.784 0.504 - 1TET C7 8 0.897 2.832 0.373 - 1TET C8 9 0.795 2.800 0.286 - 1TET C9 10 0.693 2.715 0.318 - 1TET O2 11 0.592 2.670 0.240 - 1TET C10 12 0.582 2.724 0.105 - 1TET C11 13 0.685 2.670 0.446 - 1TET C12 14 0.779 2.707 0.543 - 1TET C13 15 0.995 2.924 0.318 - 1TET C14 16 1.028 3.043 0.386 - 1TET C15 17 1.124 3.129 0.335 - 1TET C16 18 1.193 3.104 0.218 - 1TET C17 19 1.146 2.998 0.137 - 1TET C18 20 1.056 2.906 0.193 - 1TET C19 21 1.209 2.980 0.004 - 1TET N1 22 1.350 2.951 0.012 - 1TET C20 23 1.194 3.103 -0.092 - 1TET C21 24 1.127 2.747 0.554 - 1TET C22 25 1.240 2.760 0.638 - 1TET H1 26 1.094 2.924 0.898 - 1TET H2 27 0.895 2.895 0.748 - 1TET H3 28 0.789 2.853 0.191 - 1TET H4 29 0.498 2.678 0.052 - 1TET H5 30 0.673 2.697 0.051 - 1TET H6 31 0.570 2.833 0.107 - 1TET H7 32 0.612 2.592 0.466 - 1TET H8 33 0.769 2.670 0.646 - 1TET H9 34 0.992 3.073 0.484 - 1TET H10 35 1.154 3.219 0.389 - 1TET H11 36 1.262 3.176 0.175 - 1TET H12 37 1.027 2.813 0.144 - 1TET H13 38 1.155 2.896 -0.041 - 1TET H14 39 1.418 3.026 0.021 - 1TET H15 40 1.087 3.120 -0.107 - 1TET H16 41 1.237 3.084 -0.191 - 1TET H17 42 1.239 3.194 -0.050 - 1TET H18 43 1.139 2.699 0.457 - 1TET H19 44 1.335 2.720 0.603 - 2TET C23 45 1.402 2.822 0.007 - 2TET O3 46 1.328 2.725 -0.012 - 2TET C24 47 1.545 2.802 0.004 - 2TET C25 48 1.606 2.691 -0.058 - 2TET C26 49 1.750 2.676 -0.053 - 2TET C27 50 1.829 2.754 0.027 - 2TET C28 51 1.972 2.728 0.058 - 2TET C29 52 2.076 2.825 0.038 - 2TET C30 53 2.203 2.791 0.073 - 2TET C31 54 2.237 2.664 0.122 - 2TET O4 55 2.367 2.639 0.146 - 2TET C32 56 2.396 2.521 0.220 - 2TET C33 57 2.129 2.568 0.139 - 2TET C34 58 2.001 2.600 0.107 - 2TET C35 59 2.059 2.952 -0.034 - 2TET C36 60 2.109 3.067 0.027 - 2TET C37 61 2.095 3.191 -0.041 - 2TET C38 62 2.037 3.190 -0.170 - 2TET C39 63 1.980 3.076 -0.227 - 2TET C40 64 1.996 2.959 -0.160 - 2TET C41 65 1.912 3.069 -0.358 - 2TET N2 66 1.803 2.977 -0.360 - 2TET C42 67 2.018 3.035 -0.469 - 2TET C43 68 1.759 2.865 0.096 - 2TET C44 69 1.621 2.885 0.089 - 2TET H20 70 1.546 2.616 -0.107 - 2TET H21 71 1.796 2.587 -0.095 - 2TET H22 72 2.284 2.863 0.068 - 2TET H23 73 2.501 2.523 0.249 - 2TET H24 74 2.381 2.423 0.171 - 2TET H25 75 2.344 2.526 0.317 - 2TET H26 76 2.147 2.467 0.175 - 2TET H27 77 1.935 2.515 0.122 - 2TET H28 78 2.153 3.063 0.127 - 2TET H29 79 2.129 3.277 0.015 - 2TET H30 80 2.026 3.277 -0.233 - 2TET H31 81 1.967 2.864 -0.203 - 2TET H32 82 1.880 3.171 -0.380 - 2TET H33 83 1.821 2.887 -0.404 - 2TET H34 84 2.059 2.935 -0.454 - 2TET H35 85 2.099 3.107 -0.455 - 2TET H36 86 1.979 3.038 -0.571 - 2TET H37 87 1.811 2.933 0.164 - 2TET H38 88 1.573 2.964 0.145 - 3TET C45 89 1.674 3.001 -0.324 - 3TET O5 90 1.641 3.109 -0.280 - 3TET C46 91 1.575 2.890 -0.351 - 3TET C47 92 1.612 2.756 -0.366 - 3TET C48 93 1.513 2.657 -0.380 - 3TET C49 94 1.376 2.688 -0.381 - 3TET C50 95 1.276 2.581 -0.397 - 3TET C51 96 1.279 2.492 -0.507 - 3TET C52 97 1.199 2.380 -0.498 - 3TET C53 98 1.102 2.357 -0.403 - 3TET O6 99 1.022 2.249 -0.419 - 3TET C54 100 0.976 2.189 -0.300 - 3TET C55 101 1.089 2.454 -0.301 - 3TET C56 102 1.175 2.568 -0.300 - 3TET C57 103 1.367 2.495 -0.619 - 3TET C58 104 1.423 2.386 -0.678 - 3TET C59 105 1.508 2.397 -0.789 - 3TET C60 106 1.513 2.523 -0.844 - 3TET C61 107 1.448 2.637 -0.797 - 3TET C62 108 1.386 2.621 -0.672 - 3TET C63 109 1.456 2.766 -0.871 - 3TET N3 110 1.539 2.862 -0.806 - 3TET C64 111 1.323 2.833 -0.901 - 3TET C65 112 1.341 2.827 -0.382 - 3TET C66 113 1.444 2.917 -0.369 - 3TET H39 114 1.716 2.729 -0.358 - 3TET H40 115 1.546 2.554 -0.383 - 3TET H41 116 1.207 2.304 -0.576 - 3TET H42 117 1.063 2.160 -0.239 - 3TET H43 118 0.912 2.104 -0.322 - 3TET H44 119 0.915 2.261 -0.245 - 3TET H45 120 1.015 2.454 -0.221 - 3TET H46 121 1.178 2.638 -0.218 - 3TET H47 122 1.412 2.292 -0.624 - 3TET H48 123 1.563 2.315 -0.835 - 3TET H49 124 1.578 2.525 -0.931 - 3TET H50 125 1.330 2.704 -0.631 - 3TET H51 126 1.491 2.745 -0.972 - 3TET H52 127 1.554 2.846 -0.707 - 3TET H53 128 1.270 2.855 -0.808 - 3TET H54 129 1.259 2.774 -0.966 - 3TET H55 130 1.340 2.931 -0.947 - 3TET H56 131 1.239 2.862 -0.401 - 3TET H57 132 1.411 3.020 -0.364 - 4TET C67 133 1.588 2.983 -0.864 - 4TET O7 134 1.605 2.991 -0.981 - 4TET C68 135 1.646 3.087 -0.784 - 4TET C69 136 1.751 3.168 -0.825 - 4TET C70 137 1.798 3.276 -0.750 - 4TET C71 138 1.742 3.304 -0.627 - 4TET C72 139 1.798 3.410 -0.547 - 4TET C73 140 1.715 3.501 -0.474 - 4TET C74 141 1.790 3.599 -0.397 - 4TET C75 142 1.927 3.592 -0.383 - 4TET O8 143 1.998 3.676 -0.303 - 4TET C76 144 1.937 3.794 -0.247 - 4TET C77 145 1.994 3.495 -0.448 - 4TET C78 146 1.935 3.402 -0.529 - 4TET C79 147 1.568 3.509 -0.475 - 4TET C80 148 1.497 3.495 -0.594 - 4TET C81 149 1.356 3.517 -0.605 - 4TET C82 150 1.287 3.554 -0.488 - 4TET C83 151 1.352 3.560 -0.358 - 4TET C84 152 1.495 3.540 -0.359 - 4TET C85 153 1.274 3.585 -0.231 - 4TET N4 154 1.352 3.680 -0.144 - 4TET C86 155 1.237 3.457 -0.153 - 4TET C87 156 1.639 3.223 -0.586 - 4TET C88 157 1.591 3.110 -0.658 - 4TET H58 158 1.810 3.142 -0.914 - 4TET H59 159 1.874 3.345 -0.788 - 4TET H60 160 1.734 3.676 -0.344 - 4TET H61 161 2.000 3.845 -0.174 - 4TET H62 162 1.845 3.775 -0.189 - 4TET H63 163 1.912 3.858 -0.331 - 4TET H64 164 2.102 3.480 -0.445 - 4TET H65 165 1.995 3.324 -0.575 - 4TET H66 166 1.547 3.473 -0.688 - 4TET H67 167 1.310 3.515 -0.703 - 4TET H68 168 1.180 3.565 -0.496 - 4TET H69 169 1.546 3.548 -0.263 - 4TET H70 170 1.180 3.632 -0.262 - 4TET H71 171 1.444 3.652 -0.110 - 4TET H72 172 1.330 3.402 -0.134 - 4TET H73 173 1.176 3.393 -0.216 - 4TET H74 174 1.180 3.481 -0.063 - 4TET H75 175 1.585 3.243 -0.493 - 4TET H76 176 1.515 3.050 -0.610 - 5CAP C89 177 1.398 2.860 1.098 - 5CAP O9 178 1.303 2.837 0.998 - 5CAP H77 179 1.482 2.792 1.082 - 5CAP H78 180 1.367 2.853 1.202 - 5CAP H79 181 1.436 2.963 1.095 - 6CAP C90 182 1.356 4.046 0.042 - 6CAP C91 183 1.348 3.924 0.128 - 6CAP C92 184 1.222 3.916 0.218 - 6CAP C93 185 1.470 3.931 0.224 - 6CAP O10 186 1.362 3.799 0.056 - 6CAP C94 187 1.287 3.768 -0.056 - 6CAP O11 188 1.172 3.808 -0.086 - 6CAP H80 189 1.452 4.042 -0.011 - 6CAP H81 190 1.357 4.137 0.104 - 6CAP H82 191 1.284 4.061 -0.039 - 6CAP H83 192 1.225 3.815 0.260 - 6CAP H84 193 1.131 3.933 0.159 - 6CAP H85 194 1.222 3.987 0.301 - 6CAP H86 195 1.559 3.940 0.160 - 6CAP H87 196 1.470 4.023 0.283 - 6CAP H88 197 1.475 3.841 0.286 - 4.35836 4.35836 4.35836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242000.0 - 197 - 1TET C1 1 1.373 2.724 0.067 - 1TET O1 2 1.416 2.611 0.032 - 1TET C2 3 1.250 2.728 0.152 - 1TET C3 4 1.204 2.845 0.214 - 1TET C4 5 1.093 2.845 0.296 - 1TET C5 6 1.014 2.723 0.309 - 1TET C6 7 0.889 2.723 0.386 - 1TET C7 8 0.877 2.772 0.520 - 1TET C8 9 0.751 2.772 0.583 - 1TET C9 10 0.634 2.746 0.514 - 1TET O2 11 0.509 2.767 0.567 - 1TET C10 12 0.504 2.781 0.709 - 1TET C11 13 0.642 2.689 0.387 - 1TET C12 14 0.768 2.680 0.327 - 1TET C13 15 0.990 2.820 0.598 - 1TET C14 16 0.997 2.956 0.638 - 1TET C15 17 1.112 3.004 0.698 - 1TET C16 18 1.214 2.912 0.733 - 1TET C17 19 1.206 2.774 0.696 - 1TET C18 20 1.100 2.735 0.621 - 1TET C19 21 1.324 2.687 0.737 - 1TET N1 22 1.421 2.698 0.620 - 1TET C20 23 1.277 2.547 0.768 - 1TET C21 24 1.055 2.611 0.239 - 1TET C22 25 1.178 2.613 0.166 - 1TET H1 26 1.261 2.935 0.193 - 1TET H2 27 1.061 2.938 0.342 - 1TET H3 28 0.750 2.814 0.683 - 1TET H4 29 0.404 2.754 0.747 - 1TET H5 30 0.526 2.886 0.736 - 1TET H6 31 0.566 2.703 0.753 - 1TET H7 32 0.559 2.656 0.325 - 1TET H8 33 0.767 2.636 0.227 - 1TET H9 34 0.919 3.031 0.628 - 1TET H10 35 1.123 3.110 0.724 - 1TET H11 36 1.305 2.947 0.780 - 1TET H12 37 1.089 2.634 0.583 - 1TET H13 38 1.371 2.725 0.829 - 1TET H14 39 1.394 2.772 0.555 - 1TET H15 40 1.188 2.554 0.832 - 1TET H16 41 1.358 2.491 0.816 - 1TET H17 42 1.246 2.489 0.680 - 1TET H18 43 1.003 2.517 0.252 - 1TET H19 44 1.208 2.520 0.119 - 2TET C23 45 1.535 2.627 0.592 - 2TET O3 46 1.567 2.538 0.668 - 2TET C24 47 1.626 2.661 0.473 - 2TET C25 48 1.760 2.604 0.476 - 2TET C26 49 1.854 2.650 0.378 - 2TET C27 50 1.816 2.748 0.282 - 2TET C28 51 1.914 2.795 0.187 - 2TET C29 52 1.998 2.710 0.113 - 2TET C30 53 2.104 2.763 0.039 - 2TET C31 54 2.113 2.902 0.024 - 2TET O4 55 2.212 2.949 -0.059 - 2TET C32 56 2.232 3.089 -0.089 - 2TET C33 57 2.020 2.992 0.079 - 2TET C34 58 1.926 2.933 0.165 - 2TET C35 59 1.979 2.564 0.098 - 2TET C36 60 2.083 2.470 0.119 - 2TET C37 61 2.060 2.336 0.114 - 2TET C38 62 1.929 2.295 0.088 - 2TET C39 63 1.831 2.387 0.048 - 2TET C40 64 1.849 2.521 0.059 - 2TET C41 65 1.694 2.326 0.025 - 2TET N2 66 1.626 2.381 -0.088 - 2TET C42 67 1.610 2.351 0.150 - 2TET C43 68 1.680 2.791 0.282 - 2TET C44 69 1.585 2.749 0.370 - 2TET H20 70 1.784 2.536 0.557 - 2TET H21 71 1.953 2.608 0.383 - 2TET H22 72 2.164 2.688 -0.011 - 2TET H23 73 2.329 3.094 -0.138 - 2TET H24 74 2.243 3.144 0.004 - 2TET H25 75 2.155 3.136 -0.151 - 2TET H26 76 2.023 3.099 0.058 - 2TET H27 77 1.858 3.003 0.212 - 2TET H28 78 2.181 2.507 0.148 - 2TET H29 79 2.143 2.270 0.141 - 2TET H30 80 1.904 2.191 0.103 - 2TET H31 81 1.771 2.594 0.046 - 2TET H32 82 1.698 2.217 0.014 - 2TET H33 83 1.550 2.447 -0.070 - 2TET H34 84 1.506 2.321 0.138 - 2TET H35 85 1.613 2.459 0.166 - 2TET H36 86 1.657 2.298 0.234 - 2TET H37 87 1.651 2.866 0.208 - 2TET H38 88 1.482 2.781 0.379 - 3TET C45 89 1.632 2.327 -0.215 - 3TET O5 90 1.710 2.238 -0.242 - 3TET C46 91 1.559 2.395 -0.323 - 3TET C47 92 1.590 2.373 -0.464 - 3TET C48 93 1.508 2.431 -0.559 - 3TET C49 94 1.404 2.517 -0.527 - 3TET C50 95 1.324 2.581 -0.634 - 3TET C51 96 1.338 2.720 -0.650 - 3TET C52 97 1.267 2.781 -0.748 - 3TET C53 98 1.174 2.710 -0.829 - 3TET O6 99 1.094 2.772 -0.917 - 3TET C54 100 1.027 2.887 -0.873 - 3TET C55 101 1.155 2.571 -0.812 - 3TET C56 102 1.238 2.507 -0.712 - 3TET C57 103 1.430 2.807 -0.572 - 3TET C58 104 1.570 2.789 -0.563 - 3TET C59 105 1.650 2.874 -0.498 - 3TET C60 106 1.601 2.987 -0.432 - 3TET C61 107 1.459 3.010 -0.437 - 3TET C62 108 1.377 2.918 -0.509 - 3TET C63 109 1.390 3.130 -0.366 - 3TET N3 110 1.427 3.251 -0.439 - 3TET C64 111 1.431 3.150 -0.215 - 3TET C65 112 1.380 2.542 -0.395 - 3TET C66 113 1.453 2.478 -0.295 - 3TET H39 114 1.664 2.302 -0.501 - 3TET H40 115 1.517 2.394 -0.660 - 3TET H41 116 1.295 2.883 -0.766 - 3TET H42 117 1.087 2.976 -0.891 - 3TET H43 118 1.008 2.880 -0.765 - 3TET H44 119 0.928 2.899 -0.919 - 3TET H45 120 1.084 2.519 -0.876 - 3TET H46 121 1.222 2.402 -0.695 - 3TET H47 122 1.609 2.697 -0.606 - 3TET H48 123 1.756 2.851 -0.486 - 3TET H49 124 1.665 3.059 -0.382 - 3TET H50 125 1.270 2.931 -0.506 - 3TET H51 126 1.283 3.107 -0.365 - 3TET H52 127 1.505 3.304 -0.401 - 3TET H53 128 1.414 3.057 -0.159 - 3TET H54 129 1.373 3.231 -0.171 - 3TET H55 130 1.538 3.174 -0.214 - 3TET H56 131 1.299 2.605 -0.356 - 3TET H57 132 1.417 2.474 -0.193 - 4TET C67 133 1.343 3.320 -0.528 - 4TET O7 134 1.238 3.264 -0.552 - 4TET C68 135 1.381 3.444 -0.604 - 4TET C69 136 1.290 3.509 -0.683 - 4TET C70 137 1.341 3.618 -0.766 - 4TET C71 138 1.469 3.655 -0.770 - 4TET C72 139 1.512 3.772 -0.844 - 4TET C73 140 1.593 3.874 -0.785 - 4TET C74 141 1.620 3.987 -0.864 - 4TET C75 142 1.576 3.997 -0.992 - 4TET O8 143 1.618 4.106 -1.059 - 4TET C76 144 1.541 4.152 -1.174 - 4TET C77 145 1.494 3.897 -1.051 - 4TET C78 146 1.457 3.793 -0.970 - 4TET C79 147 1.655 3.861 -0.648 - 4TET C80 148 1.792 3.892 -0.615 - 4TET C81 149 1.837 3.891 -0.489 - 4TET C82 150 1.763 3.860 -0.380 - 4TET C83 151 1.626 3.833 -0.403 - 4TET C84 152 1.575 3.840 -0.532 - 4TET C85 153 1.534 3.799 -0.287 - 4TET N4 154 1.496 3.661 -0.299 - 4TET C86 155 1.418 3.898 -0.280 - 4TET C87 156 1.555 3.578 -0.689 - 4TET C88 157 1.511 3.479 -0.607 - 4TET H58 158 1.186 3.476 -0.684 - 4TET H59 159 1.270 3.676 -0.824 - 4TET H60 160 1.693 4.062 -0.832 - 4TET H61 161 1.590 4.240 -1.217 - 4TET H62 162 1.439 4.181 -1.147 - 4TET H63 163 1.543 4.074 -1.250 - 4TET H64 164 1.442 3.902 -1.145 - 4TET H65 165 1.392 3.720 -1.017 - 4TET H66 166 1.861 3.920 -0.694 - 4TET H67 167 1.941 3.906 -0.462 - 4TET H68 168 1.801 3.851 -0.279 - 4TET H69 169 1.470 3.816 -0.540 - 4TET H70 170 1.588 3.812 -0.194 - 4TET H71 171 1.487 3.631 -0.396 - 4TET H72 172 1.377 3.926 -0.378 - 4TET H73 173 1.446 3.987 -0.224 - 4TET H74 174 1.336 3.848 -0.228 - 4TET H75 175 1.662 3.599 -0.694 - 4TET H76 176 1.588 3.426 -0.551 - 5CAP C89 177 1.548 2.821 -0.058 - 5CAP O9 178 1.432 2.840 0.027 - 5CAP H77 179 1.618 2.749 -0.016 - 5CAP H78 180 1.598 2.914 -0.092 - 5CAP H79 181 1.515 2.776 -0.152 - 6CAP C90 182 1.762 3.401 -0.066 - 6CAP C91 183 1.667 3.510 -0.009 - 6CAP C92 184 1.752 3.603 0.079 - 6CAP C93 185 1.568 3.433 0.076 - 6CAP O10 186 1.606 3.602 -0.099 - 6CAP C94 187 1.551 3.566 -0.214 - 6CAP O11 188 1.511 3.453 -0.237 - 6CAP H80 189 1.707 3.336 -0.135 - 6CAP H81 190 1.809 3.345 0.015 - 6CAP H82 191 1.836 3.456 -0.124 - 6CAP H83 192 1.828 3.552 0.139 - 6CAP H84 193 1.686 3.658 0.147 - 6CAP H85 194 1.808 3.670 0.013 - 6CAP H86 195 1.622 3.376 0.152 - 6CAP H87 196 1.495 3.494 0.129 - 6CAP H88 197 1.520 3.362 0.008 - 4.38129 4.38129 4.38129 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244000.0 - 197 - 1TET C1 1 0.787 2.682 0.510 - 1TET O1 2 0.748 2.679 0.398 - 1TET C2 3 0.915 2.749 0.541 - 1TET C3 4 0.977 2.754 0.666 - 1TET C4 5 1.096 2.830 0.686 - 1TET C5 6 1.168 2.888 0.586 - 1TET C6 7 1.296 2.959 0.607 - 1TET C7 8 1.396 2.914 0.699 - 1TET C8 9 1.502 3.002 0.731 - 1TET C9 10 1.520 3.129 0.665 - 1TET O2 11 1.627 3.203 0.711 - 1TET C10 12 1.647 3.333 0.639 - 1TET C11 13 1.425 3.162 0.571 - 1TET C12 14 1.320 3.079 0.538 - 1TET C13 15 1.402 2.779 0.747 - 1TET C14 16 1.438 2.745 0.882 - 1TET C15 17 1.452 2.618 0.925 - 1TET C16 18 1.430 2.511 0.834 - 1TET C17 19 1.405 2.539 0.696 - 1TET C18 20 1.386 2.672 0.659 - 1TET C19 21 1.421 2.431 0.595 - 1TET N1 22 1.535 2.460 0.507 - 1TET C20 23 1.304 2.410 0.500 - 1TET C21 24 1.107 2.882 0.461 - 1TET C22 25 0.985 2.820 0.441 - 1TET H1 26 0.928 2.716 0.755 - 1TET H2 27 1.134 2.839 0.788 - 1TET H3 28 1.573 2.983 0.810 - 1TET H4 29 1.577 3.409 0.673 - 1TET H5 30 1.642 3.322 0.530 - 1TET H6 31 1.748 3.367 0.665 - 1TET H7 32 1.423 3.262 0.528 - 1TET H8 33 1.233 3.112 0.480 - 1TET H9 34 1.457 2.830 0.946 - 1TET H10 35 1.477 2.599 1.028 - 1TET H11 36 1.447 2.410 0.871 - 1TET H12 37 1.354 2.699 0.558 - 1TET H13 38 1.428 2.334 0.645 - 1TET H14 39 1.530 2.518 0.423 - 1TET H15 40 1.216 2.383 0.558 - 1TET H16 41 1.333 2.329 0.432 - 1TET H17 42 1.286 2.504 0.448 - 1TET H18 43 1.159 2.923 0.374 - 1TET H19 44 0.937 2.830 0.345 - 2TET C23 45 1.663 2.434 0.548 - 2TET O3 46 1.695 2.366 0.648 - 2TET C24 47 1.775 2.480 0.460 - 2TET C25 48 1.746 2.519 0.328 - 2TET C26 49 1.850 2.549 0.234 - 2TET C27 50 1.983 2.562 0.280 - 2TET C28 51 2.094 2.612 0.197 - 2TET C29 52 2.127 2.561 0.068 - 2TET C30 53 2.239 2.618 0.007 - 2TET C31 54 2.309 2.730 0.063 - 2TET O4 55 2.423 2.782 0.005 - 2TET C32 56 2.482 2.718 -0.114 - 2TET C33 57 2.272 2.773 0.185 - 2TET C34 58 2.174 2.711 0.253 - 2TET C35 59 2.053 2.453 -0.011 - 2TET C36 60 2.014 2.332 0.051 - 2TET C37 61 1.963 2.225 -0.023 - 2TET C38 62 1.951 2.234 -0.160 - 2TET C39 63 1.980 2.358 -0.227 - 2TET C40 64 2.035 2.464 -0.151 - 2TET C41 65 1.961 2.380 -0.374 - 2TET N2 66 1.830 2.443 -0.381 - 2TET C42 67 1.976 2.262 -0.472 - 2TET C43 68 2.003 2.530 0.413 - 2TET C44 69 1.910 2.473 0.497 - 2TET H20 70 1.646 2.519 0.285 - 2TET H21 71 1.827 2.580 0.132 - 2TET H22 72 2.275 2.566 -0.082 - 2TET H23 73 2.527 2.619 -0.107 - 2TET H24 74 2.561 2.786 -0.150 - 2TET H25 75 2.413 2.706 -0.197 - 2TET H26 76 2.322 2.858 0.229 - 2TET H27 77 2.139 2.748 0.350 - 2TET H28 78 2.019 2.323 0.159 - 2TET H29 79 1.917 2.142 0.028 - 2TET H30 80 1.911 2.152 -0.219 - 2TET H31 81 2.066 2.557 -0.199 - 2TET H32 82 2.041 2.448 -0.405 - 2TET H33 83 1.762 2.392 -0.324 - 2TET H34 84 1.970 2.299 -0.575 - 2TET H35 85 1.898 2.187 -0.460 - 2TET H36 86 2.073 2.211 -0.461 - 2TET H37 87 2.104 2.538 0.450 - 2TET H38 88 1.941 2.431 0.593 - 3TET C45 89 1.785 2.525 -0.483 - 3TET O5 90 1.868 2.554 -0.573 - 3TET C46 91 1.642 2.558 -0.495 - 3TET C47 92 1.591 2.620 -0.609 - 3TET C48 93 1.457 2.666 -0.620 - 3TET C49 94 1.369 2.632 -0.519 - 3TET C50 95 1.225 2.656 -0.529 - 3TET C51 96 1.157 2.768 -0.583 - 3TET C52 97 1.015 2.766 -0.596 - 3TET C53 98 0.938 2.658 -0.555 - 3TET O6 99 0.800 2.666 -0.572 - 3TET C54 100 0.717 2.608 -0.476 - 3TET C55 101 0.998 2.557 -0.493 - 3TET C56 102 1.139 2.553 -0.480 - 3TET C57 103 1.225 2.892 -0.629 - 3TET C58 104 1.201 2.952 -0.752 - 3TET C59 105 1.258 3.071 -0.785 - 3TET C60 106 1.343 3.130 -0.699 - 3TET C61 107 1.377 3.075 -0.576 - 3TET C62 108 1.313 2.955 -0.536 - 3TET C63 109 1.489 3.132 -0.483 - 3TET N3 110 1.454 3.270 -0.442 - 3TET C64 111 1.622 3.147 -0.561 - 3TET C65 112 1.420 2.574 -0.398 - 3TET C66 113 1.556 2.537 -0.389 - 3TET H39 114 1.660 2.650 -0.687 - 3TET H40 115 1.428 2.720 -0.710 - 3TET H41 116 0.961 2.846 -0.648 - 3TET H42 117 0.758 2.635 -0.377 - 3TET H43 118 0.724 2.500 -0.494 - 3TET H44 119 0.611 2.632 -0.489 - 3TET H45 120 0.942 2.472 -0.455 - 3TET H46 121 1.184 2.464 -0.436 - 3TET H47 122 1.135 2.899 -0.820 - 3TET H48 123 1.240 3.128 -0.876 - 3TET H49 124 1.404 3.215 -0.726 - 3TET H50 125 1.332 2.905 -0.442 - 3TET H51 126 1.506 3.072 -0.393 - 3TET H52 127 1.458 3.336 -0.520 - 3TET H53 128 1.631 3.220 -0.642 - 3TET H54 129 1.661 3.052 -0.599 - 3TET H55 130 1.701 3.180 -0.494 - 3TET H56 131 1.352 2.546 -0.318 - 3TET H57 132 1.583 2.498 -0.292 - 4TET C67 133 1.394 3.315 -0.326 - 4TET O7 134 1.386 3.229 -0.237 - 4TET C68 135 1.340 3.451 -0.314 - 4TET C69 136 1.279 3.515 -0.426 - 4TET C70 137 1.205 3.635 -0.413 - 4TET C71 138 1.203 3.700 -0.292 - 4TET C72 139 1.147 3.839 -0.278 - 4TET C73 140 1.173 3.944 -0.368 - 4TET C74 141 1.117 4.068 -0.347 - 4TET C75 142 1.027 4.087 -0.239 - 4TET O8 143 0.967 4.212 -0.211 - 4TET C76 144 1.038 4.337 -0.235 - 4TET C77 145 1.000 3.988 -0.150 - 4TET C78 146 1.058 3.861 -0.176 - 4TET C79 147 1.273 3.928 -0.479 - 4TET C80 148 1.237 3.983 -0.603 - 4TET C81 149 1.320 3.983 -0.713 - 4TET C82 150 1.446 3.930 -0.696 - 4TET C83 151 1.491 3.875 -0.567 - 4TET C84 152 1.399 3.871 -0.462 - 4TET C85 153 1.621 3.803 -0.559 - 4TET N4 154 1.602 3.659 -0.546 - 4TET C86 155 1.722 3.843 -0.449 - 4TET C87 156 1.267 3.639 -0.181 - 4TET C88 157 1.326 3.510 -0.191 - 4TET H58 158 1.286 3.473 -0.526 - 4TET H59 159 1.162 3.683 -0.501 - 4TET H60 160 1.141 4.147 -0.418 - 4TET H61 161 1.144 4.318 -0.248 - 4TET H62 162 1.028 4.398 -0.145 - 4TET H63 163 0.994 4.386 -0.323 - 4TET H64 164 0.929 3.994 -0.069 - 4TET H65 165 1.034 3.784 -0.101 - 4TET H66 166 1.137 4.023 -0.616 - 4TET H67 167 1.302 4.022 -0.813 - 4TET H68 168 1.510 3.926 -0.783 - 4TET H69 169 1.434 3.820 -0.373 - 4TET H70 170 1.678 3.823 -0.650 - 4TET H71 171 1.547 3.626 -0.467 - 4TET H72 172 1.765 3.941 -0.470 - 4TET H73 173 1.811 3.779 -0.448 - 4TET H74 174 1.678 3.840 -0.349 - 4TET H75 175 1.271 3.689 -0.085 - 4TET H76 176 1.354 3.457 -0.101 - 5CAP C89 177 0.602 2.566 0.596 - 5CAP O9 178 0.733 2.617 0.613 - 5CAP H77 179 0.554 2.556 0.694 - 5CAP H78 180 0.615 2.468 0.549 - 5CAP H79 181 0.543 2.628 0.528 - 6CAP C90 182 1.600 3.433 -0.941 - 6CAP C91 183 1.536 3.570 -0.902 - 6CAP C92 184 1.387 3.560 -0.909 - 6CAP C93 185 1.578 3.657 -1.021 - 6CAP O10 186 1.593 3.631 -0.781 - 6CAP C94 187 1.578 3.579 -0.661 - 6CAP O11 188 1.545 3.465 -0.635 - 6CAP H80 189 1.701 3.442 -0.981 - 6CAP H81 190 1.545 3.381 -1.021 - 6CAP H82 191 1.603 3.362 -0.857 - 6CAP H83 192 1.340 3.658 -0.901 - 6CAP H84 193 1.345 3.500 -0.828 - 6CAP H85 194 1.353 3.526 -1.007 - 6CAP H86 195 1.682 3.689 -1.010 - 6CAP H87 196 1.557 3.606 -1.116 - 6CAP H88 197 1.525 3.753 -1.023 - 4.35207 4.35207 4.35207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246000.0 - 197 - 1TET C1 1 1.658 2.251 0.540 - 1TET O1 2 1.661 2.157 0.461 - 1TET C2 3 1.524 2.313 0.563 - 1TET C3 4 1.502 2.435 0.629 - 1TET C4 5 1.374 2.487 0.646 - 1TET C5 6 1.263 2.409 0.613 - 1TET C6 7 1.129 2.454 0.656 - 1TET C7 8 1.014 2.460 0.570 - 1TET C8 9 0.899 2.512 0.621 - 1TET C9 10 0.891 2.560 0.754 - 1TET O2 11 0.770 2.603 0.802 - 1TET C10 12 0.703 2.521 0.904 - 1TET C11 13 1.000 2.553 0.840 - 1TET C12 14 1.116 2.496 0.790 - 1TET C13 15 1.018 2.418 0.431 - 1TET C14 16 0.930 2.307 0.400 - 1TET C15 17 0.930 2.267 0.266 - 1TET C16 18 0.996 2.329 0.161 - 1TET C17 19 1.087 2.428 0.194 - 1TET C18 20 1.091 2.470 0.328 - 1TET C19 21 1.172 2.483 0.083 - 1TET N1 22 1.308 2.489 0.134 - 1TET C20 23 1.122 2.617 0.028 - 1TET C21 24 1.278 2.286 0.546 - 1TET C22 25 1.410 2.245 0.522 - 1TET H1 26 1.590 2.484 0.669 - 1TET H2 27 1.352 2.581 0.696 - 1TET H3 28 0.813 2.523 0.557 - 1TET H4 29 0.625 2.575 0.959 - 1TET H5 30 0.773 2.471 0.973 - 1TET H6 31 0.655 2.433 0.861 - 1TET H7 32 0.991 2.582 0.944 - 1TET H8 33 1.205 2.487 0.851 - 1TET H9 34 0.862 2.274 0.477 - 1TET H10 35 0.861 2.185 0.250 - 1TET H11 36 0.981 2.288 0.061 - 1TET H12 37 1.158 2.553 0.350 - 1TET H13 38 1.171 2.410 0.004 - 1TET H14 39 1.320 2.502 0.235 - 1TET H15 40 1.157 2.701 0.089 - 1TET H16 41 1.014 2.624 0.013 - 1TET H17 42 1.166 2.631 -0.072 - 1TET H18 43 1.196 2.232 0.501 - 1TET H19 44 1.421 2.154 0.462 - 2TET C23 45 1.424 2.479 0.060 - 2TET O3 46 1.415 2.448 -0.060 - 2TET C24 47 1.563 2.479 0.118 - 2TET C25 48 1.580 2.494 0.258 - 2TET C26 49 1.709 2.503 0.314 - 2TET C27 50 1.821 2.492 0.228 - 2TET C28 51 1.959 2.495 0.287 - 2TET C29 52 1.994 2.560 0.409 - 2TET C30 53 2.127 2.545 0.460 - 2TET C31 54 2.219 2.461 0.400 - 2TET O4 55 2.342 2.443 0.459 - 2TET C32 56 2.439 2.361 0.391 - 2TET C33 57 2.184 2.400 0.282 - 2TET C34 58 2.059 2.426 0.229 - 2TET C35 59 1.908 2.660 0.488 - 2TET C36 60 1.890 2.640 0.624 - 2TET C37 61 1.809 2.731 0.694 - 2TET C38 62 1.741 2.833 0.628 - 2TET C39 63 1.750 2.852 0.490 - 2TET C40 64 1.833 2.763 0.421 - 2TET C41 65 1.657 2.949 0.427 - 2TET N2 66 1.597 2.881 0.320 - 2TET C42 67 1.734 3.075 0.380 - 2TET C43 68 1.797 2.474 0.091 - 2TET C44 69 1.671 2.469 0.036 - 2TET H20 70 1.499 2.515 0.328 - 2TET H21 71 1.722 2.503 0.421 - 2TET H22 72 2.152 2.597 0.553 - 2TET H23 73 2.403 2.261 0.372 - 2TET H24 74 2.530 2.353 0.452 - 2TET H25 75 2.465 2.407 0.295 - 2TET H26 76 2.250 2.344 0.219 - 2TET H27 77 2.050 2.370 0.136 - 2TET H28 78 1.938 2.557 0.675 - 2TET H29 79 1.803 2.722 0.803 - 2TET H30 80 1.667 2.893 0.680 - 2TET H31 81 1.840 2.788 0.315 - 2TET H32 82 1.582 2.979 0.501 - 2TET H33 83 1.651 2.813 0.268 - 2TET H34 84 1.805 3.107 0.458 - 2TET H35 85 1.665 3.157 0.358 - 2TET H36 86 1.779 3.046 0.285 - 2TET H37 87 1.882 2.468 0.022 - 2TET H38 88 1.645 2.463 -0.069 - 3TET C45 89 1.484 2.930 0.257 - 3TET O5 90 1.418 3.016 0.310 - 3TET C46 91 1.466 2.902 0.117 - 3TET C47 92 1.369 2.964 0.043 - 3TET C48 93 1.345 2.929 -0.089 - 3TET C49 94 1.431 2.844 -0.161 - 3TET C50 95 1.413 2.810 -0.306 - 3TET C51 96 1.380 2.903 -0.411 - 3TET C52 97 1.367 2.849 -0.545 - 3TET C53 98 1.393 2.721 -0.573 - 3TET O6 99 1.393 2.683 -0.705 - 3TET C54 100 1.496 2.595 -0.745 - 3TET C55 101 1.432 2.631 -0.468 - 3TET C56 102 1.430 2.676 -0.339 - 3TET C57 103 1.367 3.042 -0.395 - 3TET C58 104 1.463 3.115 -0.323 - 3TET C59 105 1.450 3.256 -0.317 - 3TET C60 106 1.341 3.321 -0.388 - 3TET C61 107 1.256 3.250 -0.472 - 3TET C62 108 1.266 3.110 -0.471 - 3TET C63 109 1.141 3.315 -0.553 - 3TET N3 110 1.185 3.433 -0.626 - 3TET C64 111 1.022 3.356 -0.455 - 3TET C65 112 1.538 2.793 -0.087 - 3TET C66 113 1.549 2.821 0.048 - 3TET H39 114 1.303 3.039 0.085 - 3TET H40 115 1.254 2.969 -0.134 - 3TET H41 116 1.367 2.909 -0.635 - 3TET H42 117 1.501 2.597 -0.854 - 3TET H43 118 1.480 2.489 -0.724 - 3TET H44 119 1.596 2.623 -0.708 - 3TET H45 120 1.464 2.529 -0.485 - 3TET H46 121 1.460 2.604 -0.262 - 3TET H47 122 1.546 3.060 -0.280 - 3TET H48 123 1.521 3.316 -0.261 - 3TET H49 124 1.338 3.430 -0.385 - 3TET H50 125 1.189 3.056 -0.525 - 3TET H51 126 1.106 3.241 -0.627 - 3TET H52 127 1.248 3.498 -0.578 - 3TET H53 128 0.945 3.398 -0.522 - 3TET H54 129 1.044 3.425 -0.373 - 3TET H55 130 0.982 3.264 -0.411 - 3TET H56 131 1.604 2.715 -0.125 - 3TET H57 132 1.635 2.764 0.083 - 4TET C67 133 1.134 3.475 -0.742 - 4TET O7 134 1.032 3.418 -0.782 - 4TET C68 135 1.199 3.581 -0.820 - 4TET C69 136 1.125 3.667 -0.896 - 4TET C70 137 1.178 3.772 -0.979 - 4TET C71 138 1.321 3.790 -0.983 - 4TET C72 139 1.385 3.889 -1.071 - 4TET C73 140 1.494 3.983 -1.036 - 4TET C74 141 1.540 4.071 -1.132 - 4TET C75 142 1.494 4.065 -1.265 - 4TET O8 143 1.540 4.168 -1.342 - 4TET C76 144 1.556 4.142 -1.480 - 4TET C77 145 1.399 3.970 -1.300 - 4TET C78 146 1.342 3.888 -1.208 - 4TET C79 147 1.547 3.993 -0.897 - 4TET C80 148 1.685 3.998 -0.878 - 4TET C81 149 1.739 4.006 -0.749 - 4TET C82 150 1.651 4.004 -0.633 - 4TET C83 151 1.509 3.987 -0.651 - 4TET C84 152 1.460 3.980 -0.783 - 4TET C85 153 1.415 3.981 -0.533 - 4TET N4 154 1.368 3.845 -0.538 - 4TET C86 155 1.306 4.083 -0.540 - 4TET C87 156 1.395 3.696 -0.906 - 4TET C88 157 1.338 3.600 -0.824 - 4TET H58 158 1.018 3.649 -0.899 - 4TET H59 159 1.111 3.842 -1.028 - 4TET H60 160 1.614 4.145 -1.107 - 4TET H61 161 1.600 4.042 -1.489 - 4TET H62 162 1.615 4.222 -1.525 - 4TET H63 163 1.458 4.147 -1.528 - 4TET H64 164 1.366 3.964 -1.403 - 4TET H65 165 1.263 3.820 -1.240 - 4TET H66 166 1.752 3.993 -0.964 - 4TET H67 167 1.846 4.020 -0.733 - 4TET H68 168 1.697 4.022 -0.536 - 4TET H69 169 1.354 3.969 -0.802 - 4TET H70 170 1.460 3.997 -0.435 - 4TET H71 171 1.296 3.817 -0.604 - 4TET H72 172 1.351 4.181 -0.522 - 4TET H73 173 1.229 4.070 -0.463 - 4TET H74 174 1.254 4.086 -0.636 - 4TET H75 175 1.503 3.691 -0.913 - 4TET H76 176 1.403 3.532 -0.770 - 5CAP C89 177 1.884 2.286 0.547 - 5CAP O9 178 1.760 2.307 0.604 - 5CAP H77 179 1.961 2.346 0.596 - 5CAP H78 180 1.866 2.306 0.440 - 5CAP H79 181 1.919 2.182 0.554 - 6CAP C90 182 1.791 3.721 -0.394 - 6CAP C91 183 1.664 3.663 -0.458 - 6CAP C92 184 1.632 3.536 -0.377 - 6CAP C93 185 1.694 3.637 -0.612 - 6CAP O10 186 1.570 3.763 -0.437 - 6CAP C94 187 1.448 3.743 -0.496 - 6CAP O11 188 1.391 3.637 -0.515 - 6CAP H80 189 1.878 3.654 -0.392 - 6CAP H81 190 1.777 3.759 -0.292 - 6CAP H82 191 1.830 3.803 -0.455 - 6CAP H83 192 1.726 3.481 -0.359 - 6CAP H84 193 1.563 3.475 -0.436 - 6CAP H85 194 1.586 3.572 -0.286 - 6CAP H86 195 1.605 3.587 -0.652 - 6CAP H87 196 1.724 3.728 -0.666 - 6CAP H88 197 1.775 3.566 -0.625 - 4.36398 4.36398 4.36398 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252000.0 - 197 - 1TET C1 1 1.464 2.711 0.401 - 1TET O1 2 1.471 2.756 0.286 - 1TET C2 3 1.348 2.627 0.440 - 1TET C3 4 1.339 2.559 0.565 - 1TET C4 5 1.220 2.489 0.591 - 1TET C5 6 1.110 2.486 0.506 - 1TET C6 7 0.984 2.417 0.545 - 1TET C7 8 0.977 2.302 0.635 - 1TET C8 9 0.846 2.261 0.682 - 1TET C9 10 0.728 2.322 0.643 - 1TET O2 11 0.616 2.258 0.686 - 1TET C10 12 0.487 2.311 0.639 - 1TET C11 13 0.739 2.426 0.554 - 1TET C12 14 0.866 2.480 0.509 - 1TET C13 15 1.083 2.214 0.681 - 1TET C14 16 1.106 2.178 0.811 - 1TET C15 17 1.215 2.093 0.846 - 1TET C16 18 1.290 2.032 0.740 - 1TET C17 19 1.271 2.066 0.603 - 1TET C18 20 1.166 2.157 0.578 - 1TET C19 21 1.356 2.020 0.489 - 1TET N1 22 1.437 2.143 0.459 - 1TET C20 23 1.277 1.977 0.366 - 1TET C21 24 1.124 2.547 0.379 - 1TET C22 25 1.241 2.616 0.346 - 1TET H1 26 1.422 2.574 0.634 - 1TET H2 27 1.220 2.445 0.690 - 1TET H3 28 0.841 2.189 0.763 - 1TET H4 29 0.404 2.258 0.687 - 1TET H5 30 0.476 2.301 0.530 - 1TET H6 31 0.483 2.417 0.661 - 1TET H7 32 0.648 2.469 0.513 - 1TET H8 33 0.858 2.561 0.437 - 1TET H9 34 1.044 2.205 0.896 - 1TET H10 35 1.240 2.080 0.952 - 1TET H11 36 1.366 1.959 0.764 - 1TET H12 37 1.144 2.189 0.477 - 1TET H13 38 1.417 1.938 0.526 - 1TET H14 39 1.412 2.230 0.506 - 1TET H15 40 1.206 2.054 0.333 - 1TET H16 41 1.220 1.885 0.380 - 1TET H17 42 1.344 1.963 0.279 - 1TET H18 43 1.041 2.538 0.308 - 1TET H19 44 1.241 2.684 0.261 - 2TET C23 45 1.555 2.143 0.391 - 2TET O3 46 1.579 2.040 0.333 - 2TET C24 47 1.657 2.250 0.396 - 2TET C25 48 1.760 2.257 0.297 - 2TET C26 49 1.851 2.359 0.288 - 2TET C27 50 1.847 2.466 0.384 - 2TET C28 51 1.946 2.574 0.382 - 2TET C29 52 1.969 2.661 0.277 - 2TET C30 53 2.076 2.752 0.287 - 2TET C31 54 2.150 2.768 0.407 - 2TET O4 55 2.259 2.844 0.428 - 2TET C32 56 2.287 2.949 0.335 - 2TET C33 57 2.111 2.685 0.512 - 2TET C34 58 2.007 2.595 0.500 - 2TET C35 59 1.917 2.630 0.141 - 2TET C36 60 1.997 2.593 0.034 - 2TET C37 61 1.947 2.569 -0.095 - 2TET C38 62 1.809 2.560 -0.107 - 2TET C39 63 1.721 2.584 -0.002 - 2TET C40 64 1.775 2.620 0.127 - 2TET C41 65 1.577 2.583 -0.027 - 2TET N2 66 1.515 2.710 -0.008 - 2TET C42 67 1.507 2.494 0.073 - 2TET C43 68 1.747 2.460 0.485 - 2TET C44 69 1.644 2.359 0.486 - 2TET H20 70 1.766 2.182 0.220 - 2TET H21 71 1.934 2.357 0.219 - 2TET H22 72 2.114 2.803 0.199 - 2TET H23 73 2.214 3.031 0.344 - 2TET H24 74 2.287 2.904 0.234 - 2TET H25 75 2.384 2.995 0.349 - 2TET H26 76 2.168 2.688 0.605 - 2TET H27 77 1.986 2.532 0.585 - 2TET H28 78 2.105 2.611 0.044 - 2TET H29 79 2.011 2.560 -0.182 - 2TET H30 80 1.759 2.553 -0.203 - 2TET H31 81 1.707 2.626 0.211 - 2TET H32 82 1.553 2.544 -0.127 - 2TET H33 83 1.528 2.749 0.085 - 2TET H34 84 1.403 2.471 0.045 - 2TET H35 85 1.500 2.538 0.172 - 2TET H36 86 1.553 2.396 0.084 - 2TET H37 87 1.749 2.542 0.555 - 2TET H38 88 1.571 2.365 0.566 - 3TET C45 89 1.443 2.787 -0.099 - 3TET O5 90 1.409 2.736 -0.205 - 3TET C46 91 1.394 2.917 -0.057 - 3TET C47 92 1.298 2.987 -0.129 - 3TET C48 93 1.241 3.111 -0.098 - 3TET C49 94 1.290 3.173 0.019 - 3TET C50 95 1.237 3.307 0.063 - 3TET C51 96 1.208 3.416 -0.019 - 3TET C52 97 1.136 3.532 0.024 - 3TET C53 98 1.110 3.544 0.163 - 3TET O6 99 1.041 3.639 0.232 - 3TET C54 100 1.035 3.765 0.159 - 3TET C55 101 1.142 3.435 0.244 - 3TET C56 102 1.208 3.323 0.197 - 3TET C57 103 1.247 3.421 -0.159 - 3TET C58 104 1.153 3.452 -0.254 - 3TET C59 105 1.184 3.455 -0.390 - 3TET C60 106 1.319 3.435 -0.433 - 3TET C61 107 1.419 3.407 -0.334 - 3TET C62 108 1.382 3.397 -0.195 - 3TET C63 109 1.568 3.393 -0.366 - 3TET N3 110 1.608 3.477 -0.485 - 3TET C64 111 1.612 3.250 -0.388 - 3TET C65 112 1.390 3.115 0.093 - 3TET C66 113 1.438 2.986 0.057 - 3TET H39 114 1.257 2.941 -0.219 - 3TET H40 115 1.161 3.148 -0.160 - 3TET H41 116 1.128 3.613 -0.047 - 3TET H42 117 0.971 3.762 0.070 - 3TET H43 118 1.138 3.796 0.137 - 3TET H44 119 0.995 3.843 0.225 - 3TET H45 120 1.116 3.439 0.349 - 3TET H46 121 1.222 3.245 0.271 - 3TET H47 122 1.052 3.468 -0.218 - 3TET H48 123 1.105 3.471 -0.462 - 3TET H49 124 1.346 3.442 -0.538 - 3TET H50 125 1.464 3.381 -0.126 - 3TET H51 126 1.618 3.435 -0.277 - 3TET H52 127 1.547 3.469 -0.566 - 3TET H53 128 1.719 3.234 -0.380 - 3TET H54 129 1.580 3.212 -0.485 - 3TET H55 130 1.568 3.181 -0.315 - 3TET H56 131 1.427 3.174 0.176 - 3TET H57 132 1.519 2.943 0.114 - 4TET C67 133 1.708 3.574 -0.487 - 4TET O7 134 1.788 3.582 -0.394 - 4TET C68 135 1.699 3.682 -0.587 - 4TET C69 136 1.817 3.747 -0.627 - 4TET C70 137 1.815 3.853 -0.721 - 4TET C71 138 1.689 3.889 -0.779 - 4TET C72 139 1.681 4.011 -0.873 - 4TET C73 140 1.611 4.015 -0.995 - 4TET C74 141 1.618 4.127 -1.077 - 4TET C75 142 1.702 4.233 -1.042 - 4TET O8 143 1.722 4.349 -1.113 - 4TET C76 144 1.628 4.386 -1.220 - 4TET C77 145 1.766 4.230 -0.914 - 4TET C78 146 1.756 4.119 -0.832 - 4TET C79 147 1.529 3.905 -1.050 - 4TET C80 148 1.405 3.923 -1.109 - 4TET C81 149 1.344 3.819 -1.179 - 4TET C82 150 1.400 3.688 -1.179 - 4TET C83 151 1.518 3.664 -1.114 - 4TET C84 152 1.583 3.771 -1.057 - 4TET C85 153 1.566 3.519 -1.099 - 4TET N4 154 1.579 3.498 -0.953 - 4TET C86 155 1.697 3.481 -1.166 - 4TET C87 156 1.575 3.815 -0.743 - 4TET C88 157 1.572 3.707 -0.650 - 4TET H58 158 1.905 3.730 -0.565 - 4TET H59 159 1.906 3.913 -0.724 - 4TET H60 160 1.567 4.127 -1.174 - 4TET H61 161 1.530 4.364 -1.178 - 4TET H62 162 1.637 4.321 -1.308 - 4TET H63 163 1.645 4.487 -1.257 - 4TET H64 164 1.814 4.323 -0.885 - 4TET H65 165 1.815 4.123 -0.742 - 4TET H66 166 1.355 4.019 -1.109 - 4TET H67 167 1.243 3.838 -1.215 - 4TET H68 168 1.344 3.602 -1.215 - 4TET H69 169 1.687 3.761 -1.025 - 4TET H70 170 1.484 3.458 -1.137 - 4TET H71 171 1.589 3.584 -0.899 - 4TET H72 172 1.674 3.486 -1.273 - 4TET H73 173 1.727 3.379 -1.143 - 4TET H74 174 1.779 3.551 -1.147 - 4TET H75 175 1.480 3.840 -0.789 - 4TET H76 176 1.478 3.661 -0.623 - 5CAP C89 177 1.660 2.833 0.471 - 5CAP O9 178 1.547 2.750 0.499 - 5CAP H77 179 1.645 2.930 0.518 - 5CAP H78 180 1.672 2.853 0.364 - 5CAP H79 181 1.749 2.786 0.514 - 6CAP C90 182 1.595 3.094 -0.805 - 6CAP C91 183 1.484 3.156 -0.890 - 6CAP C92 184 1.352 3.179 -0.808 - 6CAP C93 185 1.451 3.052 -1.001 - 6CAP O10 186 1.535 3.267 -0.953 - 6CAP C94 187 1.546 3.388 -0.878 - 6CAP O11 188 1.541 3.406 -0.761 - 6CAP H80 189 1.686 3.082 -0.865 - 6CAP H81 190 1.559 2.997 -0.768 - 6CAP H82 191 1.613 3.154 -0.714 - 6CAP H83 192 1.330 3.088 -0.751 - 6CAP H84 193 1.271 3.208 -0.875 - 6CAP H85 194 1.355 3.254 -0.728 - 6CAP H86 195 1.431 2.954 -0.955 - 6CAP H87 196 1.357 3.077 -1.054 - 6CAP H88 197 1.531 3.044 -1.073 - 4.35419 4.35419 4.35419 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260000.0 - 197 - 1TET C1 1 0.905 3.099 0.958 - 1TET O1 2 0.838 3.058 1.052 - 1TET C2 3 0.910 3.015 0.832 - 1TET C3 4 0.954 3.068 0.707 - 1TET C4 5 0.951 2.986 0.593 - 1TET C5 6 0.929 2.847 0.598 - 1TET C6 7 0.923 2.756 0.483 - 1TET C7 8 1.025 2.748 0.381 - 1TET C8 9 1.005 2.666 0.269 - 1TET C9 10 0.887 2.603 0.240 - 1TET O2 11 0.853 2.531 0.130 - 1TET C10 12 0.925 2.533 0.011 - 1TET C11 13 0.790 2.612 0.341 - 1TET C12 14 0.808 2.683 0.463 - 1TET C13 15 1.153 2.823 0.385 - 1TET C14 16 1.226 2.833 0.505 - 1TET C15 17 1.349 2.903 0.504 - 1TET C16 18 1.396 2.960 0.387 - 1TET C17 19 1.319 2.966 0.269 - 1TET C18 20 1.202 2.891 0.266 - 1TET C19 21 1.372 3.037 0.149 - 1TET N1 22 1.507 3.009 0.115 - 1TET C20 23 1.373 3.186 0.178 - 1TET C21 24 0.904 2.793 0.727 - 1TET C22 25 0.891 2.875 0.842 - 1TET H1 26 0.987 3.171 0.697 - 1TET H2 27 0.972 3.024 0.493 - 1TET H3 28 1.076 2.663 0.186 - 1TET H4 29 0.864 2.495 -0.070 - 1TET H5 30 1.015 2.470 0.015 - 1TET H6 31 0.948 2.637 -0.014 - 1TET H7 32 0.697 2.561 0.321 - 1TET H8 33 0.723 2.692 0.529 - 1TET H9 34 1.182 2.787 0.592 - 1TET H10 35 1.411 2.904 0.593 - 1TET H11 36 1.487 3.019 0.389 - 1TET H12 37 1.143 2.871 0.177 - 1TET H13 38 1.304 3.027 0.064 - 1TET H14 39 1.586 3.054 0.162 - 1TET H15 40 1.280 3.202 0.234 - 1TET H16 41 1.370 3.245 0.086 - 1TET H17 42 1.464 3.211 0.232 - 1TET H18 43 0.897 2.685 0.737 - 1TET H19 44 0.865 2.833 0.938 - 2TET C23 45 1.541 2.900 0.034 - 2TET O3 46 1.449 2.835 -0.019 - 2TET C24 47 1.677 2.858 0.003 - 2TET C25 48 1.701 2.724 -0.041 - 2TET C26 49 1.832 2.675 -0.059 - 2TET C27 50 1.939 2.762 -0.039 - 2TET C28 51 2.083 2.727 -0.063 - 2TET C29 52 2.178 2.807 -0.128 - 2TET C30 53 2.312 2.761 -0.144 - 2TET C31 54 2.349 2.639 -0.102 - 2TET O4 55 2.482 2.602 -0.120 - 2TET C32 56 2.505 2.474 -0.185 - 2TET C33 57 2.258 2.555 -0.040 - 2TET C34 58 2.128 2.596 -0.014 - 2TET C35 59 2.147 2.939 -0.175 - 2TET C36 60 2.204 3.058 -0.120 - 2TET C37 61 2.167 3.182 -0.158 - 2TET C38 62 2.064 3.199 -0.248 - 2TET C39 63 2.005 3.087 -0.299 - 2TET C40 64 2.045 2.955 -0.275 - 2TET C41 65 1.897 3.117 -0.403 - 2TET N2 66 1.796 3.011 -0.419 - 2TET C42 67 1.981 3.138 -0.534 - 2TET C43 68 1.911 2.892 0.005 - 2TET C44 69 1.786 2.941 0.028 - 2TET H20 70 1.620 2.658 -0.068 - 2TET H21 71 1.848 2.575 -0.097 - 2TET H22 72 2.387 2.819 -0.197 - 2TET H23 73 2.507 2.393 -0.113 - 2TET H24 74 2.604 2.482 -0.231 - 2TET H25 75 2.432 2.457 -0.265 - 2TET H26 76 2.277 2.456 -0.002 - 2TET H27 77 2.055 2.533 0.034 - 2TET H28 78 2.278 3.047 -0.041 - 2TET H29 79 2.210 3.267 -0.104 - 2TET H30 80 2.031 3.300 -0.267 - 2TET H31 81 1.998 2.869 -0.320 - 2TET H32 82 1.846 3.211 -0.378 - 2TET H33 83 1.818 2.920 -0.381 - 2TET H34 84 2.021 3.050 -0.583 - 2TET H35 85 2.052 3.220 -0.522 - 2TET H36 86 1.906 3.177 -0.604 - 2TET H37 87 1.990 2.960 0.037 - 2TET H38 88 1.769 3.045 0.055 - 3TET C45 89 1.674 3.035 -0.477 - 3TET O5 90 1.650 3.147 -0.526 - 3TET C46 91 1.576 2.925 -0.484 - 3TET C47 92 1.588 2.812 -0.403 - 3TET C48 93 1.493 2.715 -0.399 - 3TET C49 94 1.389 2.711 -0.493 - 3TET C50 95 1.296 2.603 -0.498 - 3TET C51 96 1.152 2.615 -0.491 - 3TET C52 97 1.078 2.499 -0.491 - 3TET C53 98 1.132 2.370 -0.491 - 3TET O6 99 1.078 2.248 -0.467 - 3TET C54 100 0.937 2.243 -0.474 - 3TET C55 101 1.276 2.363 -0.507 - 3TET C56 102 1.350 2.480 -0.514 - 3TET C57 103 1.084 2.745 -0.476 - 3TET C58 104 0.972 2.783 -0.551 - 3TET C59 105 0.908 2.903 -0.524 - 3TET C60 106 0.943 2.979 -0.407 - 3TET C61 107 1.050 2.937 -0.332 - 3TET C62 108 1.119 2.823 -0.365 - 3TET C63 109 1.086 3.020 -0.210 - 3TET N3 110 1.215 3.081 -0.215 - 3TET C64 111 1.083 2.937 -0.082 - 3TET C65 112 1.376 2.825 -0.572 - 3TET C66 113 1.461 2.935 -0.567 - 3TET H39 114 1.672 2.813 -0.333 - 3TET H40 115 1.512 2.628 -0.336 - 3TET H41 116 0.971 2.495 -0.474 - 3TET H42 117 0.886 2.291 -0.391 - 3TET H43 118 0.904 2.140 -0.488 - 3TET H44 119 0.908 2.296 -0.566 - 3TET H45 120 1.326 2.266 -0.508 - 3TET H46 121 1.458 2.469 -0.509 - 3TET H47 122 0.948 2.717 -0.633 - 3TET H48 123 0.819 2.923 -0.583 - 3TET H49 124 0.889 3.070 -0.382 - 3TET H50 125 1.203 2.799 -0.300 - 3TET H51 126 1.007 3.095 -0.195 - 3TET H52 127 1.292 3.016 -0.238 - 3TET H53 128 0.990 2.880 -0.077 - 3TET H54 129 1.089 3.000 0.006 - 3TET H55 130 1.160 2.860 -0.078 - 3TET H56 131 1.289 2.831 -0.637 - 3TET H57 132 1.436 3.021 -0.628 - 4TET C67 133 1.249 3.211 -0.195 - 4TET O7 134 1.154 3.282 -0.159 - 4TET C68 135 1.383 3.266 -0.192 - 4TET C69 136 1.502 3.188 -0.197 - 4TET C70 137 1.626 3.236 -0.172 - 4TET C71 138 1.651 3.371 -0.158 - 4TET C72 139 1.789 3.421 -0.115 - 4TET C73 140 1.854 3.530 -0.184 - 4TET C74 141 1.981 3.574 -0.137 - 4TET C75 142 2.039 3.520 -0.020 - 4TET O8 143 2.165 3.569 0.015 - 4TET C76 144 2.194 3.568 0.158 - 4TET C77 145 1.983 3.405 0.042 - 4TET C78 146 1.855 3.361 -0.002 - 4TET C79 147 1.798 3.593 -0.302 - 4TET C80 148 1.779 3.737 -0.310 - 4TET C81 149 1.719 3.801 -0.416 - 4TET C82 150 1.677 3.727 -0.526 - 4TET C83 151 1.683 3.580 -0.517 - 4TET C84 152 1.741 3.522 -0.409 - 4TET C85 153 1.641 3.502 -0.632 - 4TET N4 154 1.532 3.412 -0.594 - 4TET C86 155 1.758 3.428 -0.697 - 4TET C87 156 1.536 3.453 -0.144 - 4TET C88 157 1.407 3.402 -0.164 - 4TET H58 158 1.491 3.080 -0.206 - 4TET H59 159 1.709 3.167 -0.175 - 4TET H60 160 2.031 3.652 -0.192 - 4TET H61 161 2.109 3.601 0.218 - 4TET H62 162 2.281 3.629 0.185 - 4TET H63 163 2.217 3.463 0.178 - 4TET H64 164 2.030 3.354 0.126 - 4TET H65 165 1.804 3.273 0.037 - 4TET H66 166 1.800 3.802 -0.226 - 4TET H67 167 1.706 3.908 -0.408 - 4TET H68 168 1.634 3.772 -0.615 - 4TET H69 169 1.750 3.413 -0.410 - 4TET H70 170 1.604 3.576 -0.704 - 4TET H71 171 1.560 3.318 -0.567 - 4TET H72 172 1.807 3.364 -0.623 - 4TET H73 173 1.841 3.493 -0.729 - 4TET H74 174 1.719 3.373 -0.782 - 4TET H75 175 1.542 3.556 -0.110 - 4TET H76 176 1.322 3.468 -0.153 - 5CAP C89 177 0.899 3.314 1.061 - 5CAP O9 178 0.946 3.227 0.951 - 5CAP H77 179 0.940 3.289 1.159 - 5CAP H78 180 0.790 3.309 1.068 - 5CAP H79 181 0.933 3.416 1.039 - 6CAP C90 182 1.108 3.461 -0.500 - 6CAP C91 183 1.166 3.353 -0.600 - 6CAP C92 184 1.111 3.393 -0.738 - 6CAP C93 185 1.109 3.218 -0.565 - 6CAP O10 186 1.310 3.337 -0.609 - 6CAP C94 187 1.397 3.438 -0.627 - 6CAP O11 188 1.369 3.553 -0.652 - 6CAP H80 189 1.002 3.445 -0.479 - 6CAP H81 190 1.110 3.562 -0.541 - 6CAP H82 191 1.164 3.466 -0.407 - 6CAP H83 192 1.162 3.485 -0.768 - 6CAP H84 193 1.003 3.405 -0.738 - 6CAP H85 194 1.138 3.319 -0.814 - 6CAP H86 195 1.111 3.148 -0.649 - 6CAP H87 196 1.171 3.171 -0.487 - 6CAP H88 197 1.007 3.220 -0.524 - 4.35711 4.35711 4.35711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262000.0 - 197 - 1TET C1 1 1.191 2.526 0.378 - 1TET O1 2 1.132 2.617 0.324 - 1TET C2 3 1.148 2.479 0.515 - 1TET C3 4 1.229 2.406 0.598 - 1TET C4 5 1.190 2.394 0.736 - 1TET C5 6 1.066 2.425 0.778 - 1TET C6 7 1.012 2.387 0.914 - 1TET C7 8 0.967 2.477 1.010 - 1TET C8 9 0.927 2.440 1.140 - 1TET C9 10 0.946 2.310 1.182 - 1TET O2 11 0.906 2.271 1.308 - 1TET C10 12 0.941 2.136 1.354 - 1TET C11 13 1.005 2.216 1.090 - 1TET C12 14 1.039 2.252 0.959 - 1TET C13 15 0.961 2.621 0.985 - 1TET C14 16 0.839 2.684 0.953 - 1TET C15 17 0.835 2.816 0.921 - 1TET C16 18 0.950 2.893 0.899 - 1TET C17 19 1.074 2.835 0.923 - 1TET C18 20 1.084 2.696 0.971 - 1TET C19 21 1.197 2.921 0.900 - 1TET N1 22 1.290 2.845 0.811 - 1TET C20 23 1.267 2.967 1.025 - 1TET C21 24 0.973 2.490 0.691 - 1TET C22 25 1.019 2.524 0.561 - 1TET H1 26 1.331 2.382 0.568 - 1TET H2 27 1.248 2.340 0.810 - 1TET H3 28 0.896 2.519 1.208 - 1TET H4 29 0.881 2.125 1.445 - 1TET H5 30 1.049 2.131 1.373 - 1TET H6 31 0.913 2.054 1.288 - 1TET H7 32 1.035 2.115 1.114 - 1TET H8 33 1.093 2.180 0.899 - 1TET H9 34 0.744 2.632 0.954 - 1TET H10 35 0.742 2.862 0.890 - 1TET H11 36 0.941 2.998 0.876 - 1TET H12 37 1.181 2.649 0.981 - 1TET H13 38 1.171 3.016 0.852 - 1TET H14 39 1.374 2.807 0.854 - 1TET H15 40 1.191 2.997 1.098 - 1TET H16 41 1.325 3.057 1.006 - 1TET H17 42 1.329 2.892 1.077 - 1TET H18 43 0.878 2.515 0.736 - 1TET H19 44 0.944 2.576 0.503 - 2TET C23 45 1.303 2.870 0.677 - 2TET O3 46 1.232 2.961 0.626 - 2TET C24 47 1.401 2.792 0.594 - 2TET C25 48 1.456 2.676 0.646 - 2TET C26 49 1.547 2.604 0.565 - 2TET C27 50 1.581 2.636 0.437 - 2TET C28 51 1.674 2.550 0.359 - 2TET C29 52 1.783 2.605 0.288 - 2TET C30 53 1.848 2.509 0.203 - 2TET C31 54 1.803 2.373 0.187 - 2TET O4 55 1.890 2.287 0.117 - 2TET C32 56 1.871 2.150 0.117 - 2TET C33 57 1.695 2.332 0.262 - 2TET C34 58 1.631 2.419 0.343 - 2TET C35 59 1.841 2.745 0.304 - 2TET C36 60 1.858 2.798 0.432 - 2TET C37 61 1.921 2.922 0.444 - 2TET C38 62 1.962 2.998 0.338 - 2TET C39 63 1.945 2.947 0.206 - 2TET C40 64 1.882 2.819 0.195 - 2TET C41 65 1.979 3.019 0.081 - 2TET N2 66 1.861 3.026 -0.004 - 2TET C42 67 2.091 2.951 -0.006 - 2TET C43 68 1.526 2.753 0.384 - 2TET C44 69 1.438 2.833 0.463 - 2TET H20 70 1.440 2.635 0.745 - 2TET H21 71 1.577 2.508 0.604 - 2TET H22 72 1.930 2.541 0.140 - 2TET H23 73 1.778 2.113 0.074 - 2TET H24 74 1.871 2.127 0.224 - 2TET H25 75 1.954 2.101 0.064 - 2TET H26 76 1.660 2.231 0.272 - 2TET H27 77 1.544 2.375 0.392 - 2TET H28 78 1.816 2.752 0.520 - 2TET H29 79 1.943 2.967 0.541 - 2TET H30 80 2.023 3.088 0.342 - 2TET H31 81 1.857 2.782 0.095 - 2TET H32 82 2.010 3.121 0.103 - 2TET H33 83 1.807 2.939 -0.005 - 2TET H34 84 2.191 2.978 0.033 - 2TET H35 85 2.092 2.982 -0.110 - 2TET H36 86 2.084 2.843 0.002 - 2TET H37 87 1.551 2.784 0.282 - 2TET H38 88 1.395 2.926 0.427 - 3TET C45 89 1.830 3.112 -0.104 - 3TET O5 90 1.887 3.214 -0.114 - 3TET C46 91 1.713 3.084 -0.190 - 3TET C47 92 1.698 3.155 -0.307 - 3TET C48 93 1.593 3.133 -0.391 - 3TET C49 94 1.493 3.036 -0.352 - 3TET C50 95 1.377 3.021 -0.444 - 3TET C51 96 1.385 2.996 -0.582 - 3TET C52 97 1.265 2.991 -0.668 - 3TET C53 98 1.137 2.999 -0.609 - 3TET O6 99 1.032 2.984 -0.699 - 3TET C54 100 0.897 2.979 -0.651 - 3TET C55 101 1.127 3.019 -0.474 - 3TET C56 102 1.242 3.032 -0.392 - 3TET C57 103 1.519 2.969 -0.649 - 3TET C58 104 1.618 2.893 -0.592 - 3TET C59 105 1.735 2.872 -0.659 - 3TET C60 106 1.767 2.936 -0.778 - 3TET C61 107 1.668 2.999 -0.847 - 3TET C62 108 1.541 3.014 -0.781 - 3TET C63 109 1.683 3.058 -0.987 - 3TET N3 110 1.688 3.200 -0.970 - 3TET C64 111 1.584 3.002 -1.087 - 3TET C65 112 1.509 2.972 -0.232 - 3TET C66 113 1.620 2.992 -0.149 - 3TET H39 114 1.770 3.233 -0.327 - 3TET H40 115 1.571 3.183 -0.485 - 3TET H41 116 1.276 2.979 -0.775 - 3TET H42 117 0.871 3.066 -0.589 - 3TET H43 118 0.876 2.889 -0.594 - 3TET H44 119 0.822 2.981 -0.731 - 3TET H45 120 1.031 3.025 -0.423 - 3TET H46 121 1.230 3.055 -0.287 - 3TET H47 122 1.590 2.840 -0.501 - 3TET H48 123 1.810 2.820 -0.603 - 3TET H49 124 1.869 2.933 -0.816 - 3TET H50 125 1.459 3.068 -0.828 - 3TET H51 126 1.780 3.022 -1.022 - 3TET H52 127 1.601 3.244 -0.940 - 3TET H53 128 1.600 3.048 -1.186 - 3TET H54 129 1.481 3.019 -1.051 - 3TET H55 130 1.584 2.894 -1.096 - 3TET H56 131 1.434 2.902 -0.197 - 3TET H57 132 1.621 2.926 -0.062 - 4TET C67 133 1.800 3.281 -0.981 - 4TET O7 134 1.900 3.235 -1.036 - 4TET C68 135 1.807 3.416 -0.924 - 4TET C69 136 1.884 3.515 -0.983 - 4TET C70 137 1.912 3.637 -0.926 - 4TET C71 138 1.845 3.667 -0.804 - 4TET C72 139 1.875 3.799 -0.744 - 4TET C73 140 1.777 3.880 -0.683 - 4TET C74 141 1.811 4.008 -0.642 - 4TET C75 142 1.939 4.063 -0.652 - 4TET O8 143 1.970 4.192 -0.608 - 4TET C76 144 2.083 4.259 -0.662 - 4TET C77 145 2.040 3.976 -0.703 - 4TET C78 146 2.004 3.851 -0.749 - 4TET C79 147 1.626 3.850 -0.683 - 4TET C80 148 1.557 3.864 -0.566 - 4TET C81 149 1.418 3.825 -0.560 - 4TET C82 150 1.353 3.773 -0.673 - 4TET C83 151 1.422 3.758 -0.794 - 4TET C84 152 1.558 3.799 -0.800 - 4TET C85 153 1.347 3.687 -0.907 - 4TET N4 154 1.424 3.571 -0.939 - 4TET C86 155 1.325 3.782 -1.022 - 4TET C87 156 1.758 3.568 -0.741 - 4TET C88 157 1.743 3.445 -0.804 - 4TET H58 158 1.946 3.491 -1.068 - 4TET H59 159 1.973 3.714 -0.973 - 4TET H60 160 1.730 4.071 -0.608 - 4TET H61 161 2.082 4.359 -0.618 - 4TET H62 162 2.077 4.266 -0.771 - 4TET H63 163 2.179 4.218 -0.628 - 4TET H64 164 2.145 4.004 -0.710 - 4TET H65 165 2.086 3.805 -0.804 - 4TET H66 166 1.613 3.899 -0.479 - 4TET H67 167 1.364 3.842 -0.468 - 4TET H68 168 1.247 3.752 -0.673 - 4TET H69 169 1.613 3.801 -0.893 - 4TET H70 170 1.244 3.656 -0.881 - 4TET H71 171 1.517 3.556 -0.899 - 4TET H72 172 1.279 3.729 -1.106 - 4TET H73 173 1.415 3.837 -1.051 - 4TET H74 174 1.259 3.860 -0.982 - 4TET H75 175 1.701 3.591 -0.652 - 4TET H76 176 1.686 3.371 -0.747 - 5CAP C89 177 1.333 2.500 0.199 - 5CAP O9 178 1.299 2.460 0.332 - 5CAP H77 179 1.374 2.602 0.193 - 5CAP H78 180 1.245 2.488 0.135 - 5CAP H79 181 1.414 2.438 0.159 - 6CAP C90 182 1.139 3.234 -0.982 - 6CAP C91 183 1.192 3.332 -1.090 - 6CAP C92 184 1.077 3.399 -1.175 - 6CAP C93 185 1.285 3.253 -1.184 - 6CAP O10 186 1.246 3.453 -1.036 - 6CAP C94 187 1.369 3.452 -0.975 - 6CAP O11 188 1.436 3.356 -0.941 - 6CAP H80 189 1.077 3.292 -0.912 - 6CAP H81 190 1.218 3.189 -0.922 - 6CAP H82 191 1.084 3.152 -1.030 - 6CAP H83 192 1.116 3.465 -1.253 - 6CAP H84 193 1.017 3.462 -1.109 - 6CAP H85 194 1.006 3.331 -1.224 - 6CAP H86 195 1.320 3.318 -1.266 - 6CAP H87 196 1.374 3.216 -1.133 - 6CAP H88 197 1.238 3.160 -1.218 - 4.36804 4.36804 4.36804 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266000.0 - 197 - 1TET C1 1 1.427 2.806 0.054 - 1TET O1 2 1.457 2.690 0.020 - 1TET C2 3 1.483 2.862 0.180 - 1TET C3 4 1.411 2.964 0.251 - 1TET C4 5 1.460 3.017 0.374 - 1TET C5 6 1.572 2.961 0.442 - 1TET C6 7 1.645 3.023 0.561 - 1TET C7 8 1.570 3.074 0.668 - 1TET C8 9 1.642 3.140 0.774 - 1TET C9 10 1.778 3.147 0.781 - 1TET O2 11 1.842 3.209 0.891 - 1TET C10 12 1.776 3.331 0.935 - 1TET C11 13 1.851 3.089 0.679 - 1TET C12 14 1.787 3.034 0.568 - 1TET C13 15 1.422 3.070 0.683 - 1TET C14 16 1.355 3.189 0.706 - 1TET C15 17 1.212 3.180 0.710 - 1TET C16 18 1.139 3.063 0.710 - 1TET C17 19 1.206 2.941 0.700 - 1TET C18 20 1.348 2.945 0.674 - 1TET C19 21 1.132 2.807 0.710 - 1TET N1 22 1.186 2.712 0.612 - 1TET C20 23 0.982 2.804 0.699 - 1TET C21 24 1.629 2.850 0.371 - 1TET C22 25 1.588 2.803 0.247 - 1TET H1 26 1.319 3.008 0.214 - 1TET H2 27 1.418 3.104 0.423 - 1TET H3 28 1.583 3.180 0.856 - 1TET H4 29 1.764 3.387 0.842 - 1TET H5 30 1.843 3.388 1.001 - 1TET H6 31 1.684 3.309 0.990 - 1TET H7 32 1.959 3.085 0.691 - 1TET H8 33 1.842 2.988 0.487 - 1TET H9 34 1.409 3.282 0.715 - 1TET H10 35 1.164 3.277 0.723 - 1TET H11 36 1.031 3.068 0.725 - 1TET H12 37 1.397 2.849 0.662 - 1TET H13 38 1.159 2.771 0.810 - 1TET H14 39 1.186 2.735 0.512 - 1TET H15 40 0.936 2.864 0.777 - 1TET H16 41 0.946 2.701 0.710 - 1TET H17 42 0.941 2.834 0.603 - 1TET H18 43 1.721 2.804 0.405 - 1TET H19 44 1.649 2.727 0.198 - 2TET C23 45 1.219 2.580 0.642 - 2TET O3 46 1.209 2.546 0.754 - 2TET C24 47 1.298 2.498 0.543 - 2TET C25 48 1.344 2.379 0.581 - 2TET C26 49 1.405 2.289 0.493 - 2TET C27 50 1.432 2.328 0.362 - 2TET C28 51 1.488 2.239 0.270 - 2TET C29 52 1.617 2.253 0.214 - 2TET C30 53 1.669 2.152 0.114 - 2TET C31 54 1.589 2.039 0.079 - 2TET O4 55 1.637 1.944 -0.003 - 2TET C32 56 1.694 1.839 0.072 - 2TET C33 57 1.460 2.033 0.139 - 2TET C34 58 1.408 2.129 0.227 - 2TET C35 59 1.713 2.371 0.238 - 2TET C36 60 1.741 2.420 0.368 - 2TET C37 61 1.818 2.535 0.384 - 2TET C38 62 1.871 2.597 0.277 - 2TET C39 63 1.861 2.546 0.144 - 2TET C40 64 1.786 2.432 0.130 - 2TET C41 65 1.937 2.611 0.034 - 2TET N2 66 1.849 2.633 -0.086 - 2TET C42 67 2.056 2.523 -0.016 - 2TET C43 68 1.394 2.452 0.319 - 2TET C44 69 1.328 2.537 0.411 - 2TET H20 70 1.328 2.347 0.683 - 2TET H21 71 1.433 2.190 0.527 - 2TET H22 72 1.774 2.163 0.091 - 2TET H23 73 1.636 1.824 0.164 - 2TET H24 74 1.801 1.856 0.087 - 2TET H25 75 1.681 1.744 0.019 - 2TET H26 76 1.395 1.949 0.121 - 2TET H27 77 1.308 2.117 0.267 - 2TET H28 78 1.700 2.369 0.454 - 2TET H29 79 1.848 2.570 0.483 - 2TET H30 80 1.935 2.684 0.291 - 2TET H31 81 1.775 2.390 0.031 - 2TET H32 82 1.982 2.703 0.071 - 2TET H33 83 1.842 2.564 -0.160 - 2TET H34 84 2.104 2.561 -0.107 - 2TET H35 85 2.012 2.429 -0.051 - 2TET H36 86 2.127 2.516 0.067 - 2TET H37 87 1.410 2.496 0.220 - 2TET H38 88 1.286 2.627 0.368 - 3TET C45 89 1.776 2.746 -0.113 - 3TET O5 90 1.784 2.840 -0.038 - 3TET C46 91 1.700 2.760 -0.238 - 3TET C47 92 1.685 2.884 -0.296 - 3TET C48 93 1.626 2.903 -0.423 - 3TET C49 94 1.577 2.789 -0.487 - 3TET C50 95 1.515 2.801 -0.620 - 3TET C51 96 1.555 2.886 -0.732 - 3TET C52 97 1.477 2.889 -0.849 - 3TET C53 98 1.348 2.827 -0.861 - 3TET O6 99 1.276 2.856 -0.976 - 3TET C54 100 1.153 2.785 -0.994 - 3TET C55 101 1.315 2.743 -0.756 - 3TET C56 102 1.399 2.725 -0.644 - 3TET C57 103 1.678 2.961 -0.726 - 3TET C58 104 1.802 2.902 -0.695 - 3TET C59 105 1.915 2.979 -0.693 - 3TET C60 106 1.905 3.111 -0.742 - 3TET C61 107 1.786 3.174 -0.770 - 3TET C62 108 1.668 3.095 -0.758 - 3TET C63 109 1.784 3.316 -0.824 - 3TET N3 110 1.706 3.397 -0.735 - 3TET C64 111 1.716 3.321 -0.965 - 3TET C65 112 1.589 2.656 -0.428 - 3TET C66 113 1.651 2.650 -0.304 - 3TET H39 114 1.725 2.974 -0.251 - 3TET H40 115 1.632 3.000 -0.470 - 3TET H41 116 1.518 2.951 -0.929 - 3TET H42 117 1.089 2.816 -0.910 - 3TET H43 118 1.166 2.676 -0.992 - 3TET H44 119 1.105 2.807 -1.089 - 3TET H45 120 1.220 2.691 -0.769 - 3TET H46 121 1.361 2.667 -0.561 - 3TET H47 122 1.802 2.797 -0.666 - 3TET H48 123 2.014 2.937 -0.678 - 3TET H49 124 1.993 3.169 -0.768 - 3TET H50 125 1.572 3.139 -0.783 - 3TET H51 126 1.887 3.352 -0.833 - 3TET H52 127 1.608 3.370 -0.725 - 3TET H53 128 1.608 3.306 -0.955 - 3TET H54 129 1.761 3.241 -1.026 - 3TET H55 130 1.737 3.419 -1.009 - 3TET H56 131 1.552 2.568 -0.478 - 3TET H57 132 1.660 2.549 -0.265 - 4TET C67 133 1.734 3.533 -0.708 - 4TET O7 134 1.845 3.580 -0.738 - 4TET C68 135 1.634 3.613 -0.629 - 4TET C69 136 1.634 3.752 -0.639 - 4TET C70 137 1.561 3.828 -0.534 - 4TET C71 138 1.484 3.758 -0.437 - 4TET C72 139 1.402 3.839 -0.348 - 4TET C73 140 1.261 3.835 -0.337 - 4TET C74 141 1.202 3.904 -0.232 - 4TET C75 142 1.280 3.984 -0.150 - 4TET O8 143 1.215 4.047 -0.055 - 4TET C76 144 1.283 4.122 0.039 - 4TET C77 145 1.417 3.993 -0.165 - 4TET C78 146 1.481 3.926 -0.269 - 4TET C79 147 1.169 3.747 -0.418 - 4TET C80 148 1.057 3.689 -0.365 - 4TET C81 149 0.980 3.606 -0.452 - 4TET C82 150 1.012 3.579 -0.582 - 4TET C83 151 1.122 3.637 -0.636 - 4TET C84 152 1.202 3.720 -0.555 - 4TET C85 153 1.167 3.608 -0.777 - 4TET N4 154 1.282 3.523 -0.776 - 4TET C86 155 1.190 3.734 -0.864 - 4TET C87 156 1.480 3.616 -0.440 - 4TET C88 157 1.557 3.548 -0.530 - 4TET H58 158 1.700 3.806 -0.707 - 4TET H59 159 1.558 3.937 -0.535 - 4TET H60 160 1.096 3.889 -0.215 - 4TET H61 161 1.210 4.173 0.103 - 4TET H62 162 1.334 4.203 -0.014 - 4TET H63 163 1.350 4.071 0.107 - 4TET H64 164 1.488 4.042 -0.101 - 4TET H65 165 1.588 3.917 -0.278 - 4TET H66 166 1.034 3.702 -0.260 - 4TET H67 167 0.893 3.550 -0.418 - 4TET H68 168 0.948 3.515 -0.642 - 4TET H69 169 1.292 3.756 -0.603 - 4TET H70 170 1.092 3.553 -0.834 - 4TET H71 171 1.374 3.568 -0.770 - 4TET H72 172 1.109 3.807 -0.864 - 4TET H73 173 1.201 3.705 -0.969 - 4TET H74 174 1.286 3.778 -0.838 - 4TET H75 175 1.417 3.558 -0.373 - 4TET H76 176 1.556 3.440 -0.526 - 5CAP C89 177 1.294 2.828 -0.145 - 5CAP O9 178 1.344 2.885 -0.020 - 5CAP H77 179 1.219 2.750 -0.126 - 5CAP H78 180 1.377 2.791 -0.205 - 5CAP H79 181 1.240 2.905 -0.201 - 6CAP C90 182 1.221 3.095 -0.672 - 6CAP C91 183 1.170 3.223 -0.608 - 6CAP C92 184 1.244 3.246 -0.477 - 6CAP C93 185 1.020 3.197 -0.572 - 6CAP O10 186 1.178 3.326 -0.708 - 6CAP C94 187 1.290 3.394 -0.728 - 6CAP O11 188 1.404 3.355 -0.722 - 6CAP H80 189 1.156 3.068 -0.757 - 6CAP H81 190 1.219 3.006 -0.609 - 6CAP H82 191 1.321 3.112 -0.711 - 6CAP H83 192 1.251 3.159 -0.410 - 6CAP H84 193 1.196 3.330 -0.427 - 6CAP H85 194 1.351 3.261 -0.493 - 6CAP H86 195 1.009 3.137 -0.482 - 6CAP H87 196 0.978 3.298 -0.565 - 6CAP H88 197 0.969 3.146 -0.655 - 4.37720 4.37720 4.37720 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268000.0 - 197 - 1TET C1 1 1.395 2.835 0.189 - 1TET O1 2 1.423 2.771 0.088 - 1TET C2 3 1.281 2.787 0.270 - 1TET C3 4 1.237 2.843 0.394 - 1TET C4 5 1.125 2.786 0.468 - 1TET C5 6 1.055 2.681 0.411 - 1TET C6 7 0.936 2.631 0.474 - 1TET C7 8 0.923 2.591 0.608 - 1TET C8 9 0.799 2.556 0.664 - 1TET C9 10 0.683 2.560 0.587 - 1TET O2 11 0.558 2.515 0.635 - 1TET C10 12 0.550 2.462 0.768 - 1TET C11 13 0.696 2.589 0.446 - 1TET C12 14 0.820 2.627 0.395 - 1TET C13 15 1.032 2.568 0.701 - 1TET C14 16 1.023 2.611 0.840 - 1TET C15 17 1.120 2.587 0.936 - 1TET C16 18 1.236 2.514 0.894 - 1TET C17 19 1.255 2.473 0.764 - 1TET C18 20 1.151 2.496 0.666 - 1TET C19 21 1.375 2.392 0.726 - 1TET N1 22 1.457 2.480 0.642 - 1TET C20 23 1.347 2.253 0.661 - 1TET C21 24 1.101 2.623 0.293 - 1TET C22 25 1.218 2.673 0.224 - 1TET H1 26 1.292 2.931 0.426 - 1TET H2 27 1.093 2.835 0.558 - 1TET H3 28 0.786 2.523 0.767 - 1TET H4 29 0.622 2.384 0.793 - 1TET H5 30 0.451 2.414 0.779 - 1TET H6 31 0.558 2.542 0.843 - 1TET H7 32 0.610 2.589 0.378 - 1TET H8 33 0.832 2.653 0.291 - 1TET H9 34 0.936 2.666 0.877 - 1TET H10 35 1.101 2.615 1.039 - 1TET H11 36 1.317 2.495 0.964 - 1TET H12 37 1.166 2.470 0.562 - 1TET H13 38 1.434 2.366 0.815 - 1TET H14 39 1.412 2.562 0.601 - 1TET H15 40 1.314 2.265 0.558 - 1TET H16 41 1.263 2.208 0.715 - 1TET H17 42 1.435 2.189 0.653 - 1TET H18 43 1.043 2.536 0.265 - 1TET H19 44 1.244 2.617 0.135 - 2TET C23 45 1.591 2.465 0.623 - 2TET O3 46 1.643 2.373 0.680 - 2TET C24 47 1.664 2.559 0.540 - 2TET C25 48 1.795 2.527 0.495 - 2TET C26 49 1.866 2.608 0.408 - 2TET C27 50 1.812 2.733 0.375 - 2TET C28 51 1.876 2.829 0.277 - 2TET C29 52 1.914 2.791 0.147 - 2TET C30 53 1.991 2.882 0.065 - 2TET C31 54 2.017 3.017 0.106 - 2TET O4 55 2.087 3.096 0.017 - 2TET C32 56 2.124 3.233 0.054 - 2TET C33 57 1.970 3.056 0.232 - 2TET C34 58 1.893 2.966 0.312 - 2TET C35 59 1.882 2.660 0.095 - 2TET C36 60 1.983 2.576 0.041 - 2TET C37 61 1.948 2.443 0.004 - 2TET C38 62 1.818 2.396 0.015 - 2TET C39 63 1.715 2.479 0.059 - 2TET C40 64 1.752 2.614 0.104 - 2TET C41 65 1.573 2.432 0.067 - 2TET N2 66 1.483 2.507 -0.027 - 2TET C42 67 1.516 2.437 0.204 - 2TET C43 68 1.691 2.776 0.436 - 2TET C44 69 1.614 2.688 0.513 - 2TET H20 70 1.822 2.423 0.511 - 2TET H21 71 1.966 2.583 0.373 - 2TET H22 72 2.031 2.857 -0.033 - 2TET H23 73 2.188 3.227 0.141 - 2TET H24 74 2.028 3.278 0.085 - 2TET H25 75 2.161 3.297 -0.027 - 2TET H26 76 1.982 3.154 0.278 - 2TET H27 77 1.863 3.005 0.409 - 2TET H28 78 2.085 2.612 0.039 - 2TET H29 79 2.038 2.395 -0.029 - 2TET H30 80 1.788 2.299 -0.024 - 2TET H31 81 1.679 2.673 0.156 - 2TET H32 82 1.575 2.327 0.037 - 2TET H33 83 1.447 2.598 -0.002 - 2TET H34 84 1.586 2.391 0.275 - 2TET H35 85 1.419 2.384 0.206 - 2TET H36 86 1.498 2.539 0.239 - 2TET H37 87 1.645 2.873 0.423 - 2TET H38 88 1.522 2.720 0.562 - 3TET C45 89 1.475 2.471 -0.161 - 3TET O5 90 1.542 2.379 -0.206 - 3TET C46 91 1.376 2.540 -0.254 - 3TET C47 92 1.377 2.510 -0.390 - 3TET C48 93 1.295 2.577 -0.483 - 3TET C49 94 1.217 2.688 -0.448 - 3TET C50 95 1.142 2.750 -0.552 - 3TET C51 96 1.159 2.883 -0.579 - 3TET C52 97 1.083 2.942 -0.685 - 3TET C53 98 0.984 2.871 -0.753 - 3TET O6 99 0.895 2.936 -0.844 - 3TET C54 100 0.900 3.075 -0.865 - 3TET C55 101 0.972 2.736 -0.726 - 3TET C56 102 1.048 2.671 -0.626 - 3TET C57 103 1.262 2.972 -0.518 - 3TET C58 104 1.397 2.939 -0.498 - 3TET C59 105 1.489 3.025 -0.441 - 3TET C60 106 1.443 3.144 -0.384 - 3TET C61 107 1.305 3.180 -0.394 - 3TET C62 108 1.222 3.094 -0.462 - 3TET C63 109 1.262 3.317 -0.343 - 3TET N3 110 1.312 3.418 -0.437 - 3TET C64 111 1.325 3.355 -0.215 - 3TET C65 112 1.212 2.721 -0.312 - 3TET C66 113 1.288 2.645 -0.216 - 3TET H39 114 1.441 2.429 -0.427 - 3TET H40 115 1.302 2.548 -0.588 - 3TET H41 116 1.115 3.040 -0.717 - 3TET H42 117 0.825 3.099 -0.941 - 3TET H43 118 1.002 3.102 -0.894 - 3TET H44 119 0.871 3.128 -0.774 - 3TET H45 120 0.895 2.685 -0.783 - 3TET H46 121 1.041 2.566 -0.600 - 3TET H47 122 1.436 2.848 -0.546 - 3TET H48 123 1.594 3.000 -0.430 - 3TET H49 124 1.514 3.208 -0.331 - 3TET H50 125 1.118 3.121 -0.474 - 3TET H51 126 1.154 3.328 -0.338 - 3TET H52 127 1.413 3.419 -0.455 - 3TET H53 128 1.270 3.436 -0.164 - 3TET H54 129 1.430 3.386 -0.220 - 3TET H55 130 1.326 3.269 -0.147 - 3TET H56 131 1.146 2.802 -0.283 - 3TET H57 132 1.298 2.672 -0.111 - 4TET C67 133 1.246 3.518 -0.509 - 4TET O7 134 1.138 3.556 -0.471 - 4TET C68 135 1.323 3.586 -0.614 - 4TET C69 136 1.288 3.723 -0.648 - 4TET C70 137 1.358 3.795 -0.748 - 4TET C71 138 1.463 3.737 -0.812 - 4TET C72 139 1.536 3.812 -0.920 - 4TET C73 140 1.676 3.834 -0.915 - 4TET C74 141 1.730 3.914 -1.017 - 4TET C75 142 1.651 3.970 -1.120 - 4TET O8 143 1.707 4.035 -1.227 - 4TET C76 144 1.843 4.061 -1.223 - 4TET C77 145 1.517 3.967 -1.105 - 4TET C78 146 1.455 3.883 -1.016 - 4TET C79 147 1.761 3.784 -0.818 - 4TET C80 148 1.861 3.699 -0.858 - 4TET C81 149 1.946 3.646 -0.759 - 4TET C82 150 1.923 3.662 -0.624 - 4TET C83 151 1.814 3.742 -0.580 - 4TET C84 152 1.732 3.796 -0.682 - 4TET C85 153 1.791 3.760 -0.432 - 4TET N4 154 1.697 3.665 -0.376 - 4TET C86 155 1.749 3.899 -0.400 - 4TET C87 156 1.502 3.606 -0.783 - 4TET C88 157 1.432 3.534 -0.682 - 4TET H58 158 1.205 3.772 -0.601 - 4TET H59 159 1.325 3.894 -0.779 - 4TET H60 160 1.839 3.908 -1.019 - 4TET H61 161 1.869 4.114 -1.130 - 4TET H62 162 1.873 4.126 -1.306 - 4TET H63 163 1.902 3.969 -1.222 - 4TET H64 164 1.460 4.014 -1.184 - 4TET H65 165 1.346 3.878 -1.013 - 4TET H66 166 1.878 3.687 -0.964 - 4TET H67 167 2.031 3.582 -0.787 - 4TET H68 168 1.989 3.616 -0.550 - 4TET H69 169 1.641 3.845 -0.649 - 4TET H70 170 1.885 3.745 -0.378 - 4TET H71 171 1.603 3.682 -0.413 - 4TET H72 172 1.650 3.923 -0.440 - 4TET H73 173 1.816 3.968 -0.452 - 4TET H74 174 1.741 3.926 -0.294 - 4TET H75 175 1.588 3.558 -0.830 - 4TET H76 176 1.478 3.442 -0.649 - 5CAP C89 177 1.544 3.006 0.123 - 5CAP O9 178 1.451 2.957 0.223 - 5CAP H77 179 1.623 2.934 0.103 - 5CAP H78 180 1.596 3.096 0.157 - 5CAP H79 181 1.494 3.021 0.028 - 6CAP C90 182 1.828 3.241 -0.388 - 6CAP C91 183 1.868 3.357 -0.294 - 6CAP C92 184 2.021 3.355 -0.281 - 6CAP C93 185 1.797 3.321 -0.160 - 6CAP O10 186 1.844 3.490 -0.340 - 6CAP C94 187 1.717 3.536 -0.357 - 6CAP O11 188 1.617 3.467 -0.366 - 6CAP H80 189 1.876 3.257 -0.485 - 6CAP H81 190 1.720 3.227 -0.398 - 6CAP H82 191 1.864 3.148 -0.343 - 6CAP H83 192 2.067 3.375 -0.378 - 6CAP H84 193 2.062 3.257 -0.254 - 6CAP H85 194 2.052 3.424 -0.202 - 6CAP H86 195 1.829 3.221 -0.130 - 6CAP H87 196 1.836 3.387 -0.082 - 6CAP H88 197 1.689 3.325 -0.171 - 4.35546 4.35546 4.35546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270000.0 - 197 - 1TET C1 1 0.676 3.169 0.113 - 1TET O1 2 0.606 3.138 0.014 - 1TET C2 3 0.741 3.064 0.194 - 1TET C3 4 0.727 2.928 0.163 - 1TET C4 5 0.792 2.829 0.238 - 1TET C5 6 0.871 2.864 0.351 - 1TET C6 7 0.917 2.760 0.446 - 1TET C7 8 1.044 2.758 0.514 - 1TET C8 9 1.067 2.652 0.608 - 1TET C9 10 0.992 2.534 0.614 - 1TET O2 11 1.019 2.434 0.705 - 1TET C10 12 1.154 2.420 0.749 - 1TET C11 13 0.876 2.538 0.540 - 1TET C12 14 0.833 2.647 0.469 - 1TET C13 15 1.146 2.863 0.508 - 1TET C14 16 1.198 2.924 0.624 - 1TET C15 17 1.293 3.026 0.610 - 1TET C16 18 1.342 3.071 0.490 - 1TET C17 19 1.288 3.012 0.376 - 1TET C18 20 1.194 2.908 0.386 - 1TET C19 21 1.324 3.061 0.235 - 1TET N1 22 1.454 2.999 0.202 - 1TET C20 23 1.331 3.209 0.223 - 1TET C21 24 0.880 3.003 0.381 - 1TET C22 25 0.819 3.097 0.304 - 1TET H1 26 0.666 2.883 0.086 - 1TET H2 27 0.794 2.727 0.202 - 1TET H3 28 1.156 2.667 0.667 - 1TET H4 29 1.185 2.505 0.811 - 1TET H5 30 1.216 2.406 0.660 - 1TET H6 31 1.170 2.330 0.808 - 1TET H7 32 0.811 2.451 0.551 - 1TET H8 33 0.745 2.639 0.406 - 1TET H9 34 1.167 2.887 0.720 - 1TET H10 35 1.320 3.074 0.704 - 1TET H11 36 1.415 3.152 0.486 - 1TET H12 37 1.164 2.855 0.297 - 1TET H13 38 1.253 3.026 0.158 - 1TET H14 39 1.525 2.992 0.275 - 1TET H15 40 1.234 3.242 0.260 - 1TET H16 41 1.336 3.246 0.120 - 1TET H17 42 1.414 3.256 0.276 - 1TET H18 43 0.935 3.042 0.466 - 1TET H19 44 0.837 3.202 0.324 - 2TET C23 45 1.490 2.939 0.080 - 2TET O3 46 1.400 2.926 -0.003 - 2TET C24 47 1.628 2.887 0.058 - 2TET C25 48 1.653 2.785 -0.032 - 2TET C26 49 1.777 2.730 -0.048 - 2TET C27 50 1.887 2.770 0.034 - 2TET C28 51 2.016 2.708 0.018 - 2TET C29 52 2.138 2.780 -0.015 - 2TET C30 53 2.267 2.717 -0.009 - 2TET C31 54 2.272 2.587 0.026 - 2TET O4 55 2.400 2.533 0.037 - 2TET C32 56 2.410 2.395 0.061 - 2TET C33 57 2.157 2.517 0.042 - 2TET C34 58 2.028 2.571 0.034 - 2TET C35 59 2.130 2.918 -0.059 - 2TET C36 60 2.204 3.020 0.002 - 2TET C37 61 2.194 3.153 -0.045 - 2TET C38 62 2.105 3.181 -0.154 - 2TET C39 63 2.029 3.080 -0.220 - 2TET C40 64 2.038 2.950 -0.159 - 2TET C41 65 1.938 3.119 -0.341 - 2TET N2 66 1.841 3.013 -0.362 - 2TET C42 67 2.033 3.132 -0.457 - 2TET C43 68 1.862 2.867 0.128 - 2TET C44 69 1.737 2.930 0.139 - 2TET H20 70 1.573 2.745 -0.096 - 2TET H21 71 1.793 2.652 -0.122 - 2TET H22 72 2.361 2.769 -0.027 - 2TET H23 73 2.365 2.329 -0.014 - 2TET H24 74 2.369 2.367 0.159 - 2TET H25 75 2.514 2.367 0.044 - 2TET H26 76 2.170 2.414 0.074 - 2TET H27 77 1.944 2.505 0.052 - 2TET H28 78 2.269 3.010 0.090 - 2TET H29 79 2.246 3.239 -0.005 - 2TET H30 80 2.100 3.285 -0.182 - 2TET H31 81 1.985 2.872 -0.214 - 2TET H32 82 1.893 3.217 -0.322 - 2TET H33 83 1.874 2.917 -0.363 - 2TET H34 84 2.109 3.205 -0.431 - 2TET H35 85 1.982 3.166 -0.547 - 2TET H36 86 2.087 3.039 -0.474 - 2TET H37 87 1.948 2.901 0.186 - 2TET H38 88 1.726 3.012 0.208 - 3TET C45 89 1.711 3.046 -0.414 - 3TET O5 90 1.685 3.160 -0.451 - 3TET C46 91 1.617 2.933 -0.431 - 3TET C47 92 1.635 2.806 -0.380 - 3TET C48 93 1.542 2.699 -0.402 - 3TET C49 94 1.417 2.724 -0.473 - 3TET C50 95 1.314 2.619 -0.503 - 3TET C51 96 1.175 2.648 -0.523 - 3TET C52 97 1.093 2.544 -0.575 - 3TET C53 98 1.141 2.419 -0.601 - 3TET O6 99 1.054 2.326 -0.656 - 3TET C54 100 0.987 2.239 -0.557 - 3TET C55 101 1.277 2.392 -0.585 - 3TET C56 102 1.359 2.489 -0.530 - 3TET C57 103 1.101 2.770 -0.478 - 3TET C58 104 1.026 2.838 -0.570 - 3TET C59 105 0.964 2.962 -0.533 - 3TET C60 106 0.975 3.009 -0.401 - 3TET C61 107 1.060 2.941 -0.310 - 3TET C62 108 1.128 2.825 -0.351 - 3TET C63 109 1.085 3.010 -0.179 - 3TET N3 110 1.222 3.063 -0.185 - 3TET C64 111 1.069 2.906 -0.052 - 3TET C65 112 1.396 2.856 -0.517 - 3TET C66 113 1.496 2.956 -0.496 - 3TET H39 114 1.722 2.785 -0.319 - 3TET H40 115 1.555 2.597 -0.367 - 3TET H41 116 0.986 2.555 -0.588 - 3TET H42 117 0.916 2.305 -0.509 - 3TET H43 118 1.051 2.194 -0.481 - 3TET H44 119 0.936 2.165 -0.619 - 3TET H45 120 1.322 2.300 -0.622 - 3TET H46 121 1.465 2.465 -0.515 - 3TET H47 122 1.025 2.797 -0.671 - 3TET H48 123 0.906 3.010 -0.612 - 3TET H49 124 0.917 3.096 -0.370 - 3TET H50 125 1.197 2.778 -0.283 - 3TET H51 126 1.011 3.089 -0.163 - 3TET H52 127 1.302 3.008 -0.157 - 3TET H53 128 1.058 2.955 0.045 - 3TET H54 129 1.153 2.834 -0.060 - 3TET H55 130 0.980 2.844 -0.067 - 3TET H56 131 1.305 2.884 -0.569 - 3TET H57 132 1.477 3.048 -0.549 - 4TET C67 133 1.251 3.198 -0.200 - 4TET O7 134 1.160 3.272 -0.233 - 4TET C68 135 1.389 3.258 -0.175 - 4TET C69 136 1.503 3.180 -0.147 - 4TET C70 137 1.628 3.239 -0.119 - 4TET C71 138 1.636 3.377 -0.096 - 4TET C72 139 1.764 3.437 -0.048 - 4TET C73 140 1.840 3.529 -0.122 - 4TET C74 141 1.965 3.574 -0.070 - 4TET C75 142 2.015 3.522 0.053 - 4TET O8 143 2.134 3.556 0.106 - 4TET C76 144 2.129 3.628 0.231 - 4TET C77 145 1.941 3.423 0.118 - 4TET C78 146 1.815 3.380 0.068 - 4TET C79 147 1.802 3.599 -0.244 - 4TET C80 148 1.820 3.739 -0.258 - 4TET C81 149 1.803 3.800 -0.379 - 4TET C82 150 1.753 3.731 -0.488 - 4TET C83 151 1.731 3.590 -0.477 - 4TET C84 152 1.761 3.530 -0.353 - 4TET C85 153 1.682 3.511 -0.595 - 4TET N4 154 1.579 3.405 -0.576 - 4TET C86 155 1.804 3.442 -0.660 - 4TET C87 156 1.523 3.457 -0.102 - 4TET C88 157 1.401 3.397 -0.144 - 4TET H58 158 1.499 3.073 -0.164 - 4TET H59 159 1.719 3.183 -0.103 - 4TET H60 160 2.021 3.649 -0.124 - 4TET H61 161 2.045 3.594 0.295 - 4TET H62 162 2.115 3.735 0.213 - 4TET H63 163 2.227 3.613 0.277 - 4TET H64 164 1.986 3.374 0.204 - 4TET H65 165 1.751 3.307 0.117 - 4TET H66 166 1.851 3.798 -0.172 - 4TET H67 167 1.830 3.905 -0.386 - 4TET H68 168 1.742 3.773 -0.587 - 4TET H69 169 1.752 3.422 -0.352 - 4TET H70 170 1.645 3.587 -0.664 - 4TET H71 171 1.609 3.309 -0.565 - 4TET H72 172 1.892 3.506 -0.669 - 4TET H73 173 1.775 3.399 -0.758 - 4TET H74 174 1.834 3.356 -0.597 - 4TET H75 175 1.527 3.563 -0.081 - 4TET H76 176 1.308 3.455 -0.137 - 5CAP C89 177 0.660 3.402 0.057 - 5CAP O9 178 0.692 3.299 0.154 - 5CAP H77 179 0.728 3.395 -0.030 - 5CAP H78 180 0.677 3.499 0.104 - 5CAP H79 181 0.560 3.389 0.016 - 6CAP C90 182 1.259 3.336 -0.853 - 6CAP C91 183 1.272 3.280 -0.710 - 6CAP C92 184 1.248 3.132 -0.709 - 6CAP C93 185 1.165 3.341 -0.621 - 6CAP O10 186 1.401 3.296 -0.649 - 6CAP C94 187 1.455 3.416 -0.624 - 6CAP O11 188 1.406 3.525 -0.656 - 6CAP H80 189 1.173 3.303 -0.915 - 6CAP H81 190 1.350 3.329 -0.913 - 6CAP H82 191 1.243 3.443 -0.849 - 6CAP H83 192 1.154 3.095 -0.750 - 6CAP H84 193 1.251 3.094 -0.606 - 6CAP H85 194 1.327 3.079 -0.762 - 6CAP H86 195 1.174 3.449 -0.609 - 6CAP H87 196 1.066 3.318 -0.659 - 6CAP H88 197 1.172 3.305 -0.517 - 4.35809 4.35809 4.35809 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284000.0 - 197 - 1TET C1 1 0.579 3.633 0.453 - 1TET O1 2 0.470 3.592 0.503 - 1TET C2 3 0.697 3.536 0.458 - 1TET C3 4 0.674 3.397 0.459 - 1TET C4 5 0.777 3.302 0.468 - 1TET C5 6 0.905 3.349 0.462 - 1TET C6 7 1.014 3.254 0.452 - 1TET C7 8 1.094 3.228 0.336 - 1TET C8 9 1.187 3.129 0.336 - 1TET C9 10 1.208 3.047 0.449 - 1TET O2 11 1.307 2.953 0.442 - 1TET C10 12 1.362 2.896 0.561 - 1TET C11 13 1.136 3.082 0.569 - 1TET C12 14 1.033 3.174 0.564 - 1TET C13 15 1.067 3.290 0.205 - 1TET C14 16 0.941 3.281 0.145 - 1TET C15 17 0.924 3.345 0.023 - 1TET C16 18 1.019 3.428 -0.039 - 1TET C17 19 1.146 3.436 0.024 - 1TET C18 20 1.169 3.373 0.140 - 1TET C19 21 1.253 3.511 -0.040 - 1TET N1 22 1.383 3.439 -0.057 - 1TET C20 23 1.280 3.632 0.048 - 1TET C21 24 0.934 3.484 0.457 - 1TET C22 25 0.832 3.578 0.456 - 1TET H1 26 0.569 3.370 0.453 - 1TET H2 27 0.754 3.197 0.466 - 1TET H3 28 1.229 3.110 0.237 - 1TET H4 29 1.396 2.972 0.633 - 1TET H5 30 1.447 2.834 0.532 - 1TET H6 31 1.289 2.831 0.610 - 1TET H7 32 1.151 3.024 0.659 - 1TET H8 33 0.972 3.195 0.651 - 1TET H9 34 0.867 3.219 0.195 - 1TET H10 35 0.829 3.337 -0.029 - 1TET H11 36 1.005 3.490 -0.127 - 1TET H12 37 1.268 3.375 0.185 - 1TET H13 38 1.211 3.539 -0.137 - 1TET H14 39 1.437 3.408 0.023 - 1TET H15 40 1.302 3.594 0.148 - 1TET H16 41 1.198 3.703 0.062 - 1TET H17 42 1.361 3.695 0.012 - 1TET H18 43 1.037 3.519 0.460 - 1TET H19 44 0.855 3.685 0.451 - 2TET C23 45 1.435 3.408 -0.180 - 2TET O3 46 1.360 3.413 -0.279 - 2TET C24 47 1.571 3.368 -0.198 - 2TET C25 48 1.670 3.417 -0.115 - 2TET C26 49 1.807 3.384 -0.132 - 2TET C27 50 1.837 3.284 -0.223 - 2TET C28 51 1.975 3.251 -0.226 - 2TET C29 52 2.048 3.248 -0.346 - 2TET C30 53 2.179 3.192 -0.355 - 2TET C31 54 2.251 3.166 -0.237 - 2TET O4 55 2.383 3.135 -0.242 - 2TET C32 56 2.467 3.154 -0.122 - 2TET C33 57 2.176 3.162 -0.119 - 2TET C34 58 2.039 3.201 -0.113 - 2TET C35 59 1.994 3.298 -0.474 - 2TET C36 60 1.948 3.430 -0.490 - 2TET C37 61 1.892 3.476 -0.605 - 2TET C38 62 1.873 3.390 -0.710 - 2TET C39 63 1.904 3.253 -0.699 - 2TET C40 64 1.968 3.210 -0.582 - 2TET C41 65 1.888 3.160 -0.818 - 2TET N2 66 1.773 3.068 -0.799 - 2TET C42 67 2.010 3.080 -0.849 - 2TET C43 68 1.741 3.224 -0.299 - 2TET C44 69 1.609 3.276 -0.296 - 2TET H20 70 1.633 3.488 -0.042 - 2TET H21 71 1.884 3.432 -0.073 - 2TET H22 72 2.230 3.185 -0.452 - 2TET H23 73 2.451 3.253 -0.078 - 2TET H24 74 2.574 3.135 -0.137 - 2TET H25 75 2.438 3.078 -0.049 - 2TET H26 76 2.234 3.136 -0.031 - 2TET H27 77 1.991 3.183 -0.018 - 2TET H28 78 1.952 3.506 -0.411 - 2TET H29 79 1.868 3.581 -0.607 - 2TET H30 80 1.826 3.427 -0.801 - 2TET H31 81 1.993 3.104 -0.572 - 2TET H32 82 1.869 3.223 -0.906 - 2TET H33 83 1.733 3.065 -0.706 - 2TET H34 84 2.001 3.024 -0.942 - 2TET H35 85 2.031 3.007 -0.771 - 2TET H36 86 2.090 3.154 -0.844 - 2TET H37 87 1.767 3.154 -0.377 - 2TET H38 88 1.533 3.235 -0.361 - 3TET C45 89 1.713 2.984 -0.891 - 3TET O5 90 1.766 2.963 -0.999 - 3TET C46 91 1.593 2.914 -0.856 - 3TET C47 92 1.556 2.793 -0.920 - 3TET C48 93 1.437 2.725 -0.893 - 3TET C49 94 1.358 2.768 -0.793 - 3TET C50 95 1.231 2.689 -0.766 - 3TET C51 96 1.222 2.546 -0.765 - 3TET C52 97 1.097 2.488 -0.744 - 3TET C53 98 0.983 2.563 -0.730 - 3TET O6 99 0.864 2.506 -0.700 - 3TET C54 100 0.746 2.559 -0.764 - 3TET C55 101 0.995 2.704 -0.738 - 3TET C56 102 1.116 2.764 -0.757 - 3TET C57 103 1.335 2.453 -0.777 - 3TET C58 104 1.326 2.330 -0.852 - 3TET C59 105 1.430 2.243 -0.856 - 3TET C60 106 1.550 2.267 -0.790 - 3TET C61 107 1.567 2.385 -0.719 - 3TET C62 108 1.459 2.480 -0.711 - 3TET C63 109 1.700 2.415 -0.653 - 3TET N3 110 1.684 2.426 -0.510 - 3TET C64 111 1.757 2.546 -0.709 - 3TET C65 112 1.383 2.887 -0.723 - 3TET C66 113 1.501 2.957 -0.758 - 3TET H39 114 1.611 2.746 -1.001 - 3TET H40 115 1.429 2.633 -0.949 - 3TET H41 116 1.091 2.382 -0.722 - 3TET H42 117 0.702 2.647 -0.717 - 3TET H43 118 0.671 2.481 -0.784 - 3TET H44 119 0.771 2.593 -0.865 - 3TET H45 120 0.909 2.769 -0.736 - 3TET H46 121 1.113 2.871 -0.780 - 3TET H47 122 1.235 2.316 -0.909 - 3TET H48 123 1.411 2.156 -0.918 - 3TET H49 124 1.627 2.191 -0.800 - 3TET H50 125 1.471 2.564 -0.644 - 3TET H51 126 1.772 2.335 -0.668 - 3TET H52 127 1.587 2.417 -0.479 - 3TET H53 128 1.858 2.554 -0.671 - 3TET H54 129 1.698 2.630 -0.669 - 3TET H55 130 1.757 2.549 -0.818 - 3TET H56 131 1.323 2.925 -0.640 - 3TET H57 132 1.516 3.049 -0.704 - 4TET C67 133 1.776 2.450 -0.412 - 4TET O7 134 1.898 2.443 -0.433 - 4TET C68 135 1.739 2.479 -0.275 - 4TET C69 136 1.605 2.502 -0.236 - 4TET C70 137 1.572 2.524 -0.103 - 4TET C71 138 1.671 2.506 -0.006 - 4TET C72 139 1.637 2.520 0.136 - 4TET C73 140 1.624 2.642 0.205 - 4TET C74 141 1.585 2.640 0.340 - 4TET C75 142 1.558 2.524 0.413 - 4TET O8 143 1.533 2.542 0.553 - 4TET C76 144 1.508 2.421 0.630 - 4TET C77 145 1.574 2.403 0.347 - 4TET C78 146 1.613 2.405 0.207 - 4TET C79 147 1.662 2.763 0.138 - 4TET C80 148 1.788 2.776 0.088 - 4TET C81 149 1.824 2.893 0.025 - 4TET C82 150 1.742 3.004 0.028 - 4TET C83 151 1.619 3.000 0.087 - 4TET C84 152 1.574 2.875 0.134 - 4TET C85 153 1.524 3.121 0.069 - 4TET N4 154 1.496 3.153 0.203 - 4TET C86 155 1.398 3.068 -0.001 - 4TET C87 156 1.801 2.471 -0.038 - 4TET C88 157 1.835 2.475 -0.171 - 4TET H58 158 1.524 2.507 -0.307 - 4TET H59 159 1.471 2.561 -0.083 - 4TET H60 160 1.577 2.737 0.387 - 4TET H61 161 1.499 2.449 0.735 - 4TET H62 162 1.591 2.350 0.616 - 4TET H63 163 1.416 2.370 0.599 - 4TET H64 164 1.552 2.310 0.398 - 4TET H65 165 1.606 2.305 0.163 - 4TET H66 166 1.868 2.703 0.101 - 4TET H67 167 1.928 2.908 -0.003 - 4TET H68 168 1.774 3.093 -0.025 - 4TET H69 169 1.473 2.855 0.170 - 4TET H70 170 1.576 3.201 0.015 - 4TET H71 171 1.440 3.087 0.258 - 4TET H72 172 1.336 3.006 0.064 - 4TET H73 173 1.422 3.003 -0.086 - 4TET H74 174 1.333 3.150 -0.035 - 4TET H75 175 1.874 2.453 0.041 - 4TET H76 176 1.940 2.464 -0.194 - 5CAP C89 177 0.482 3.843 0.413 - 5CAP O9 178 0.598 3.758 0.398 - 5CAP H77 179 0.517 3.947 0.405 - 5CAP H78 180 0.440 3.840 0.514 - 5CAP H79 181 0.399 3.826 0.344 - 6CAP C90 182 1.634 3.467 0.490 - 6CAP C91 183 1.491 3.402 0.480 - 6CAP C92 184 1.384 3.507 0.437 - 6CAP C93 185 1.455 3.350 0.616 - 6CAP O10 186 1.488 3.288 0.394 - 6CAP C94 187 1.506 3.282 0.256 - 6CAP O11 188 1.534 3.378 0.187 - 6CAP H80 189 1.618 3.563 0.540 - 6CAP H81 190 1.669 3.471 0.386 - 6CAP H82 191 1.711 3.411 0.544 - 6CAP H83 192 1.289 3.458 0.420 - 6CAP H84 193 1.421 3.560 0.348 - 6CAP H85 194 1.372 3.581 0.518 - 6CAP H86 195 1.514 3.264 0.653 - 6CAP H87 196 1.461 3.435 0.684 - 6CAP H88 197 1.351 3.315 0.625 - 4.37669 4.37669 4.37669 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286000.0 - 197 - 1TET C1 1 1.628 3.311 1.414 - 1TET O1 2 1.702 3.330 1.510 - 1TET C2 3 1.580 3.173 1.386 - 1TET C3 4 1.603 3.062 1.470 - 1TET C4 5 1.565 2.930 1.434 - 1TET C5 6 1.500 2.916 1.313 - 1TET C6 7 1.446 2.782 1.278 - 1TET C7 8 1.468 2.718 1.152 - 1TET C8 9 1.416 2.591 1.131 - 1TET C9 10 1.336 2.529 1.223 - 1TET O2 11 1.280 2.400 1.210 - 1TET C10 12 1.281 2.333 1.086 - 1TET C11 13 1.307 2.594 1.341 - 1TET C12 14 1.362 2.718 1.372 - 1TET C13 15 1.546 2.781 1.043 - 1TET C14 16 1.679 2.831 1.061 - 1TET C15 17 1.739 2.901 0.961 - 1TET C16 18 1.683 2.909 0.830 - 1TET C17 19 1.567 2.838 0.805 - 1TET C18 20 1.496 2.782 0.913 - 1TET C19 21 1.495 2.841 0.675 - 1TET N1 22 1.566 2.805 0.554 - 1TET C20 23 1.440 2.985 0.660 - 1TET C21 24 1.482 3.024 1.223 - 1TET C22 25 1.520 3.149 1.258 - 1TET H1 26 1.655 3.079 1.564 - 1TET H2 27 1.593 2.850 1.503 - 1TET H3 28 1.435 2.551 1.032 - 1TET H4 29 1.274 2.224 1.104 - 1TET H5 30 1.377 2.345 1.034 - 1TET H6 31 1.193 2.366 1.029 - 1TET H7 32 1.232 2.548 1.405 - 1TET H8 33 1.343 2.771 1.465 - 1TET H9 34 1.720 2.815 1.160 - 1TET H10 35 1.833 2.950 0.986 - 1TET H11 36 1.732 2.967 0.753 - 1TET H12 37 1.398 2.737 0.898 - 1TET H13 38 1.406 2.778 0.683 - 1TET H14 39 1.667 2.809 0.553 - 1TET H15 40 1.392 2.998 0.563 - 1TET H16 41 1.522 3.057 0.668 - 1TET H17 42 1.379 3.015 0.745 - 1TET H18 43 1.442 3.020 1.122 - 1TET H19 44 1.499 3.229 1.190 - 2TET C23 45 1.520 2.721 0.456 - 2TET O3 46 1.397 2.701 0.445 - 2TET C24 47 1.618 2.670 0.358 - 2TET C25 48 1.750 2.712 0.349 - 2TET C26 49 1.834 2.665 0.251 - 2TET C27 50 1.789 2.578 0.154 - 2TET C28 51 1.877 2.550 0.041 - 2TET C29 52 1.833 2.545 -0.097 - 2TET C30 53 1.920 2.495 -0.190 - 2TET C31 54 2.054 2.459 -0.162 - 2TET O4 55 2.149 2.425 -0.255 - 2TET C32 56 2.099 2.356 -0.369 - 2TET C33 57 2.095 2.467 -0.025 - 2TET C34 58 2.006 2.505 0.074 - 2TET C35 59 1.696 2.596 -0.137 - 2TET C36 60 1.618 2.540 -0.246 - 2TET C37 61 1.490 2.581 -0.259 - 2TET C38 62 1.434 2.694 -0.204 - 2TET C39 63 1.520 2.764 -0.119 - 2TET C40 64 1.646 2.710 -0.081 - 2TET C41 65 1.479 2.903 -0.072 - 2TET N2 66 1.555 3.001 -0.155 - 2TET C42 67 1.516 2.926 0.076 - 2TET C43 68 1.665 2.525 0.165 - 2TET C44 69 1.573 2.572 0.263 - 2TET H20 70 1.789 2.788 0.417 - 2TET H21 71 1.933 2.710 0.255 - 2TET H22 72 1.884 2.489 -0.293 - 2TET H23 73 2.093 2.423 -0.456 - 2TET H24 74 1.995 2.323 -0.354 - 2TET H25 75 2.152 2.263 -0.387 - 2TET H26 76 2.200 2.446 -0.004 - 2TET H27 77 2.044 2.507 0.175 - 2TET H28 78 1.652 2.452 -0.299 - 2TET H29 79 1.420 2.529 -0.324 - 2TET H30 80 1.340 2.739 -0.234 - 2TET H31 81 1.703 2.775 -0.016 - 2TET H32 82 1.371 2.914 -0.071 - 2TET H33 83 1.651 2.973 -0.174 - 2TET H34 84 1.624 2.933 0.079 - 2TET H35 85 1.482 2.843 0.138 - 2TET H36 86 1.464 3.017 0.108 - 2TET H37 87 1.636 2.449 0.094 - 2TET H38 88 1.473 2.528 0.264 - 3TET C45 89 1.491 3.095 -0.234 - 3TET O5 90 1.370 3.093 -0.222 - 3TET C46 91 1.562 3.175 -0.334 - 3TET C47 92 1.701 3.189 -0.326 - 3TET C48 93 1.777 3.249 -0.431 - 3TET C49 94 1.714 3.327 -0.524 - 3TET C50 95 1.802 3.394 -0.626 - 3TET C51 96 1.798 3.368 -0.769 - 3TET C52 97 1.887 3.442 -0.855 - 3TET C53 98 1.979 3.540 -0.799 - 3TET O6 99 2.067 3.611 -0.881 - 3TET C54 100 2.056 3.751 -0.872 - 3TET C55 101 1.987 3.556 -0.664 - 3TET C56 102 1.901 3.485 -0.580 - 3TET C57 103 1.715 3.263 -0.817 - 3TET C58 104 1.634 3.302 -0.928 - 3TET C59 105 1.568 3.204 -0.999 - 3TET C60 106 1.568 3.072 -0.964 - 3TET C61 107 1.640 3.029 -0.854 - 3TET C62 108 1.714 3.130 -0.787 - 3TET C63 109 1.628 2.880 -0.818 - 3TET N3 110 1.504 2.854 -0.740 - 3TET C64 111 1.747 2.836 -0.740 - 3TET C65 112 1.574 3.334 -0.522 - 3TET C66 113 1.498 3.256 -0.432 - 3TET H39 114 1.757 3.140 -0.248 - 3TET H40 115 1.885 3.257 -0.434 - 3TET H41 116 1.887 3.416 -0.960 - 3TET H42 117 2.108 3.798 -0.956 - 3TET H43 118 2.093 3.799 -0.781 - 3TET H44 119 1.951 3.778 -0.884 - 3TET H45 120 2.064 3.624 -0.630 - 3TET H46 121 1.903 3.497 -0.473 - 3TET H47 122 1.629 3.407 -0.957 - 3TET H48 123 1.520 3.241 -1.090 - 3TET H49 124 1.511 3.002 -1.025 - 3TET H50 125 1.780 3.091 -0.709 - 3TET H51 126 1.623 2.821 -0.910 - 3TET H52 127 1.501 2.893 -0.646 - 3TET H53 128 1.748 2.727 -0.733 - 3TET H54 129 1.749 2.877 -0.638 - 3TET H55 130 1.837 2.875 -0.788 - 3TET H56 131 1.526 3.395 -0.597 - 3TET H57 132 1.389 3.249 -0.436 - 4TET C67 133 1.386 2.827 -0.800 - 4TET O7 134 1.379 2.775 -0.910 - 4TET C68 135 1.258 2.885 -0.746 - 4TET C69 136 1.264 2.972 -0.629 - 4TET C70 137 1.142 3.018 -0.573 - 4TET C71 138 1.013 2.984 -0.635 - 4TET C72 139 0.882 3.030 -0.578 - 4TET C73 140 0.864 3.164 -0.544 - 4TET C74 141 0.736 3.201 -0.491 - 4TET C75 142 0.629 3.111 -0.475 - 4TET O8 143 0.515 3.161 -0.423 - 4TET C76 144 0.416 3.069 -0.362 - 4TET C77 145 0.650 2.978 -0.514 - 4TET C78 146 0.773 2.938 -0.565 - 4TET C79 147 0.971 3.267 -0.542 - 4TET C80 148 0.992 3.347 -0.433 - 4TET C81 149 1.090 3.445 -0.433 - 4TET C82 150 1.163 3.465 -0.552 - 4TET C83 151 1.134 3.392 -0.665 - 4TET C84 152 1.035 3.298 -0.662 - 4TET C85 153 1.206 3.406 -0.798 - 4TET N4 154 1.101 3.419 -0.901 - 4TET C86 155 1.292 3.284 -0.821 - 4TET C87 156 1.017 2.898 -0.745 - 4TET C88 157 1.137 2.851 -0.798 - 4TET H58 158 1.355 2.999 -0.579 - 4TET H59 159 1.147 3.075 -0.481 - 4TET H60 160 0.715 3.300 -0.450 - 4TET H61 161 0.372 3.006 -0.440 - 4TET H62 162 0.340 3.133 -0.315 - 4TET H63 163 0.451 3.007 -0.279 - 4TET H64 164 0.573 2.904 -0.494 - 4TET H65 165 0.793 2.837 -0.599 - 4TET H66 166 0.937 3.333 -0.340 - 4TET H67 167 1.101 3.508 -0.345 - 4TET H68 168 1.243 3.538 -0.559 - 4TET H69 169 1.018 3.238 -0.750 - 4TET H70 170 1.272 3.493 -0.803 - 4TET H71 171 1.008 3.452 -0.878 - 4TET H72 172 1.374 3.277 -0.749 - 4TET H73 173 1.337 3.289 -0.920 - 4TET H74 174 1.227 3.196 -0.826 - 4TET H75 175 0.930 2.873 -0.803 - 4TET H76 176 1.134 2.793 -0.890 - 5CAP C89 177 1.628 3.546 1.347 - 5CAP O9 178 1.577 3.413 1.327 - 5CAP H77 179 1.571 3.592 1.429 - 5CAP H78 180 1.618 3.617 1.265 - 5CAP H79 181 1.733 3.542 1.378 - 6CAP C90 182 1.221 3.632 -1.286 - 6CAP C91 183 1.287 3.506 -1.212 - 6CAP C92 184 1.438 3.528 -1.216 - 6CAP C93 185 1.253 3.386 -1.297 - 6CAP O10 186 1.261 3.480 -1.073 - 6CAP C94 187 1.135 3.464 -1.032 - 6CAP O11 188 1.033 3.478 -1.106 - 6CAP H80 189 1.254 3.637 -1.390 - 6CAP H81 190 1.255 3.724 -1.238 - 6CAP H82 191 1.112 3.628 -1.286 - 6CAP H83 192 1.469 3.565 -1.314 - 6CAP H84 193 1.481 3.432 -1.189 - 6CAP H85 194 1.482 3.610 -1.156 - 6CAP H86 195 1.146 3.360 -1.305 - 6CAP H87 196 1.281 3.405 -1.401 - 6CAP H88 197 1.307 3.298 -1.261 - 4.37924 4.37924 4.37924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298000.0 - 197 - 1TET C1 1 1.705 2.500 0.499 - 1TET O1 2 1.694 2.399 0.428 - 1TET C2 3 1.583 2.570 0.543 - 1TET C3 4 1.453 2.524 0.509 - 1TET C4 5 1.339 2.599 0.550 - 1TET C5 6 1.349 2.717 0.624 - 1TET C6 7 1.230 2.787 0.685 - 1TET C7 8 1.105 2.792 0.624 - 1TET C8 9 0.998 2.851 0.694 - 1TET C9 10 1.015 2.908 0.818 - 1TET O2 11 0.906 2.970 0.879 - 1TET C10 12 0.899 3.113 0.859 - 1TET C11 13 1.143 2.897 0.876 - 1TET C12 14 1.246 2.835 0.815 - 1TET C13 15 1.063 2.746 0.487 - 1TET C14 16 0.950 2.666 0.478 - 1TET C15 17 0.909 2.627 0.354 - 1TET C16 18 0.979 2.682 0.238 - 1TET C17 19 1.089 2.763 0.248 - 1TET C18 20 1.136 2.791 0.375 - 1TET C19 21 1.157 2.816 0.124 - 1TET N1 22 1.298 2.769 0.137 - 1TET C20 23 1.152 2.966 0.099 - 1TET C21 24 1.479 2.761 0.650 - 1TET C22 25 1.592 2.690 0.606 - 1TET H1 26 1.444 2.433 0.452 - 1TET H2 27 1.239 2.566 0.523 - 1TET H3 28 0.899 2.871 0.656 - 1TET H4 29 0.934 3.158 0.953 - 1TET H5 30 0.795 3.142 0.838 - 1TET H6 31 0.961 3.154 0.780 - 1TET H7 32 1.152 2.935 0.978 - 1TET H8 33 1.344 2.836 0.862 - 1TET H9 34 0.899 2.632 0.567 - 1TET H10 35 0.822 2.564 0.335 - 1TET H11 36 0.933 2.666 0.141 - 1TET H12 37 1.226 2.850 0.391 - 1TET H13 38 1.101 2.774 0.039 - 1TET H14 39 1.338 2.782 0.230 - 1TET H15 40 1.213 3.021 0.170 - 1TET H16 41 1.050 3.004 0.110 - 1TET H17 42 1.196 2.994 0.002 - 1TET H18 43 1.491 2.849 0.711 - 1TET H19 44 1.683 2.739 0.640 - 2TET C23 45 1.390 2.783 0.037 - 2TET O3 46 1.350 2.796 -0.075 - 2TET C24 47 1.539 2.784 0.066 - 2TET C25 48 1.635 2.778 -0.035 - 2TET C26 49 1.774 2.773 -0.012 - 2TET C27 50 1.819 2.751 0.119 - 2TET C28 51 1.969 2.736 0.150 - 2TET C29 52 2.055 2.640 0.087 - 2TET C30 53 2.196 2.627 0.129 - 2TET C31 54 2.242 2.712 0.230 - 2TET O4 55 2.373 2.688 0.259 - 2TET C32 56 2.454 2.787 0.323 - 2TET C33 57 2.156 2.810 0.284 - 2TET C34 58 2.026 2.823 0.245 - 2TET C35 59 2.015 2.543 -0.016 - 2TET C36 60 2.101 2.507 -0.119 - 2TET C37 61 2.064 2.405 -0.207 - 2TET C38 62 1.947 2.341 -0.201 - 2TET C39 63 1.853 2.376 -0.096 - 2TET C40 64 1.897 2.471 -0.002 - 2TET C41 65 1.726 2.296 -0.078 - 2TET N2 66 1.622 2.365 -0.147 - 2TET C42 67 1.693 2.266 0.070 - 2TET C43 68 1.723 2.751 0.221 - 2TET C44 69 1.586 2.766 0.191 - 2TET H20 70 1.598 2.794 -0.135 - 2TET H21 71 1.840 2.786 -0.098 - 2TET H22 72 2.256 2.551 0.080 - 2TET H23 73 2.559 2.762 0.309 - 2TET H24 74 2.432 2.792 0.430 - 2TET H25 75 2.436 2.884 0.275 - 2TET H26 76 2.196 2.879 0.357 - 2TET H27 77 1.968 2.897 0.299 - 2TET H28 78 2.193 2.562 -0.135 - 2TET H29 79 2.133 2.382 -0.287 - 2TET H30 80 1.930 2.258 -0.267 - 2TET H31 81 1.836 2.498 0.083 - 2TET H32 82 1.753 2.199 -0.122 - 2TET H33 83 1.625 2.467 -0.137 - 2TET H34 84 1.662 2.360 0.117 - 2TET H35 85 1.783 2.224 0.116 - 2TET H36 86 1.616 2.189 0.070 - 2TET H37 87 1.751 2.723 0.322 - 2TET H38 88 1.516 2.756 0.272 - 3TET C45 89 1.557 2.313 -0.252 - 3TET O5 90 1.572 2.194 -0.278 - 3TET C46 91 1.488 2.407 -0.348 - 3TET C47 92 1.483 2.382 -0.484 - 3TET C48 93 1.418 2.460 -0.572 - 3TET C49 94 1.348 2.577 -0.532 - 3TET C50 95 1.273 2.668 -0.624 - 3TET C51 96 1.274 2.808 -0.607 - 3TET C52 97 1.186 2.875 -0.699 - 3TET C53 98 1.098 2.816 -0.786 - 3TET O6 99 1.000 2.892 -0.840 - 3TET C54 100 0.868 2.850 -0.821 - 3TET C55 101 1.111 2.675 -0.807 - 3TET C56 102 1.195 2.603 -0.725 - 3TET C57 103 1.359 2.886 -0.506 - 3TET C58 104 1.497 2.870 -0.504 - 3TET C59 105 1.576 2.940 -0.416 - 3TET C60 106 1.520 3.028 -0.329 - 3TET C61 107 1.381 3.055 -0.332 - 3TET C62 108 1.304 2.977 -0.423 - 3TET C63 109 1.313 3.145 -0.232 - 3TET N3 110 1.302 3.273 -0.298 - 3TET C64 111 1.393 3.157 -0.099 - 3TET C65 112 1.340 2.601 -0.389 - 3TET C66 113 1.417 2.520 -0.298 - 3TET H39 114 1.543 2.303 -0.529 - 3TET H40 115 1.426 2.434 -0.677 - 3TET H41 116 1.176 2.981 -0.676 - 3TET H42 117 0.849 2.832 -0.714 - 3TET H43 118 0.850 2.759 -0.876 - 3TET H44 119 0.799 2.924 -0.864 - 3TET H45 120 1.043 2.631 -0.879 - 3TET H46 121 1.197 2.495 -0.730 - 3TET H47 122 1.549 2.808 -0.575 - 3TET H48 123 1.684 2.926 -0.425 - 3TET H49 124 1.580 3.089 -0.262 - 3TET H50 125 1.198 3.000 -0.432 - 3TET H51 126 1.222 3.092 -0.203 - 3TET H52 127 1.387 3.307 -0.343 - 3TET H53 128 1.335 3.209 -0.022 - 3TET H54 129 1.485 3.210 -0.130 - 3TET H55 130 1.418 3.055 -0.070 - 3TET H56 131 1.293 2.690 -0.349 - 3TET H57 132 1.420 2.555 -0.194 - 4TET C67 133 1.180 3.325 -0.336 - 4TET O7 134 1.083 3.275 -0.286 - 4TET C68 135 1.164 3.451 -0.412 - 4TET C69 136 1.052 3.534 -0.415 - 4TET C70 137 1.048 3.658 -0.487 - 4TET C71 138 1.157 3.693 -0.574 - 4TET C72 139 1.155 3.824 -0.653 - 4TET C73 140 1.268 3.906 -0.660 - 4TET C74 141 1.245 4.028 -0.728 - 4TET C75 142 1.115 4.081 -0.765 - 4TET O8 143 1.118 4.217 -0.793 - 4TET C76 144 0.995 4.287 -0.793 - 4TET C77 145 1.010 3.992 -0.757 - 4TET C78 146 1.028 3.859 -0.709 - 4TET C79 147 1.402 3.880 -0.603 - 4TET C80 148 1.514 3.896 -0.683 - 4TET C81 149 1.645 3.855 -0.641 - 4TET C82 150 1.666 3.812 -0.516 - 4TET C83 151 1.561 3.804 -0.421 - 4TET C84 152 1.432 3.833 -0.470 - 4TET C85 153 1.596 3.751 -0.284 - 4TET N4 154 1.548 3.607 -0.280 - 4TET C86 155 1.512 3.817 -0.179 - 4TET C87 156 1.260 3.600 -0.583 - 4TET C88 157 1.268 3.484 -0.500 - 4TET H58 158 0.966 3.497 -0.361 - 4TET H59 159 0.961 3.720 -0.474 - 4TET H60 160 1.335 4.086 -0.749 - 4TET H61 161 0.949 4.266 -0.695 - 4TET H62 162 0.925 4.254 -0.869 - 4TET H63 163 1.015 4.394 -0.803 - 4TET H64 164 0.910 4.015 -0.792 - 4TET H65 165 0.949 3.785 -0.715 - 4TET H66 166 1.511 3.934 -0.784 - 4TET H67 167 1.729 3.862 -0.708 - 4TET H68 168 1.769 3.785 -0.497 - 4TET H69 169 1.348 3.820 -0.402 - 4TET H70 170 1.703 3.753 -0.262 - 4TET H71 171 1.450 3.588 -0.303 - 4TET H72 172 1.542 3.776 -0.083 - 4TET H73 173 1.410 3.781 -0.194 - 4TET H74 174 1.511 3.927 -0.182 - 4TET H75 175 1.342 3.623 -0.649 - 4TET H76 176 1.356 3.421 -0.513 - 5CAP C89 177 1.938 2.504 0.476 - 5CAP O9 178 1.819 2.561 0.532 - 5CAP H77 179 1.941 2.408 0.528 - 5CAP H78 180 2.021 2.575 0.493 - 5CAP H79 181 1.939 2.496 0.367 - 6CAP C90 182 1.993 3.498 -0.416 - 6CAP C91 183 1.851 3.443 -0.424 - 6CAP C92 184 1.851 3.298 -0.384 - 6CAP C93 185 1.814 3.464 -0.577 - 6CAP O10 186 1.767 3.522 -0.338 - 6CAP C94 187 1.631 3.510 -0.324 - 6CAP O11 188 1.565 3.415 -0.350 - 6CAP H80 189 2.036 3.487 -0.316 - 6CAP H81 190 1.979 3.605 -0.437 - 6CAP H82 191 2.062 3.455 -0.489 - 6CAP H83 192 1.760 3.256 -0.425 - 6CAP H84 193 1.844 3.289 -0.275 - 6CAP H85 194 1.932 3.241 -0.427 - 6CAP H86 195 1.836 3.568 -0.603 - 6CAP H87 196 1.885 3.407 -0.637 - 6CAP H88 197 1.712 3.428 -0.598 - 4.35968 4.35968 4.35968 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/cluster_0.gro b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/cluster_0.gro deleted file mode 100644 index 69bfd647..00000000 --- a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/cluster_0.gro +++ /dev/null @@ -1,126400 +0,0 @@ -Generated with MDTraj, t= 0.0 - 197 - 1TET C1 1 1.940 2.315 1.675 - 1TET O1 2 2.040 2.337 1.746 - 1TET C2 3 1.811 2.331 1.744 - 1TET C3 4 1.687 2.286 1.693 - 1TET C4 5 1.567 2.313 1.758 - 1TET C5 6 1.557 2.386 1.872 - 1TET C6 7 1.418 2.418 1.924 - 1TET C7 8 1.373 2.396 2.056 - 1TET C8 9 1.244 2.433 2.095 - 1TET C9 10 1.153 2.497 2.005 - 1TET O2 11 1.026 2.524 2.055 - 1TET C10 12 0.945 2.627 1.991 - 1TET C11 13 1.209 2.529 1.874 - 1TET C12 14 1.334 2.488 1.839 - 1TET C13 15 1.454 2.318 2.153 - 1TET C14 16 1.457 2.364 2.287 - 1TET C15 17 1.524 2.292 2.383 - 1TET C16 18 1.583 2.171 2.354 - 1TET C17 19 1.578 2.119 2.224 - 1TET C18 20 1.517 2.197 2.124 - 1TET C19 21 1.649 1.994 2.192 - 1TET N1 22 1.734 1.999 2.074 - 1TET C20 23 1.554 1.879 2.174 - 1TET C21 24 1.676 2.422 1.935 - 1TET C22 25 1.799 2.392 1.870 - 1TET H1 26 1.682 2.239 1.595 - 1TET H2 27 1.478 2.282 1.704 - 1TET H3 28 1.207 2.422 2.196 - 1TET H4 29 1.001 2.721 1.984 - 1TET H5 30 0.856 2.646 2.051 - 1TET H6 31 0.920 2.591 1.891 - 1TET H7 32 1.152 2.593 1.808 - 1TET H8 33 1.366 2.513 1.738 - 1TET H9 34 1.417 2.461 2.312 - 1TET H10 35 1.526 2.339 2.481 - 1TET H11 36 1.633 2.127 2.439 - 1TET H12 37 1.514 2.173 2.018 - 1TET H13 38 1.716 1.976 2.276 - 1TET H14 39 1.689 2.010 1.983 - 1TET H15 40 1.505 1.860 2.270 - 1TET H16 41 1.619 1.795 2.149 - 1TET H17 42 1.486 1.901 2.091 - 1TET H18 43 1.675 2.469 2.033 - 1TET H19 44 1.893 2.424 1.913 - 2TET C23 45 1.869 1.982 2.074 - 2TET O3 46 1.930 1.969 2.183 - 2TET C24 47 1.942 1.962 1.948 - 2TET C25 48 1.888 1.993 1.817 - 2TET C26 49 1.971 1.967 1.705 - 2TET C27 50 2.101 1.925 1.711 - 2TET C28 51 2.168 1.905 1.580 - 2TET C29 52 2.304 1.928 1.560 - 2TET C30 53 2.351 1.907 1.426 - 2TET C31 54 2.280 1.853 1.320 - 2TET O4 55 2.341 1.847 1.199 - 2TET C32 56 2.268 1.791 1.088 - 2TET C33 57 2.151 1.816 1.352 - 2TET C34 58 2.099 1.840 1.476 - 2TET C35 59 2.391 1.999 1.656 - 2TET C36 60 2.524 1.955 1.675 - 2TET C37 61 2.621 2.032 1.743 - 2TET C38 62 2.580 2.146 1.814 - 2TET C39 63 2.445 2.186 1.804 - 2TET C40 64 2.350 2.110 1.731 - 2TET C41 65 2.394 2.317 1.869 - 2TET N2 66 2.277 2.284 1.951 - 2TET C42 67 2.365 2.418 1.762 - 2TET C43 68 2.159 1.900 1.837 - 2TET C44 69 2.081 1.923 1.952 - 2TET H20 70 1.790 2.038 1.806 - 2TET H21 71 1.924 1.990 1.610 - 2TET H22 72 2.454 1.940 1.413 - 2TET H23 73 2.243 1.686 1.103 - 2TET H24 74 2.323 1.794 0.993 - 2TET H25 75 2.170 1.837 1.072 - 2TET H26 76 2.097 1.761 1.276 - 2TET H27 77 1.995 1.808 1.482 - 2TET H28 78 2.551 1.862 1.626 - 2TET H29 79 2.724 1.997 1.743 - 2TET H30 80 2.662 2.198 1.863 - 2TET H31 81 2.248 2.147 1.721 - 2TET H32 82 2.471 2.359 1.935 - 2TET H33 83 2.185 2.303 1.911 - 2TET H34 84 2.462 2.444 1.719 - 2TET H35 85 2.321 2.510 1.802 - 2TET H36 86 2.300 2.384 1.681 - 2TET H37 87 2.263 1.869 1.839 - 2TET H38 88 2.124 1.907 2.051 - 3TET C45 89 2.288 2.282 2.086 - 3TET O5 90 2.397 2.273 2.143 - 3TET C46 91 2.163 2.307 2.168 - 3TET C47 92 2.029 2.292 2.121 - 3TET C48 93 1.919 2.336 2.198 - 3TET C49 94 1.936 2.397 2.322 - 3TET C50 95 1.828 2.458 2.395 - 3TET C51 96 1.807 2.449 2.535 - 3TET C52 97 1.699 2.519 2.593 - 3TET C53 98 1.616 2.607 2.520 - 3TET O6 99 1.511 2.669 2.583 - 3TET C54 100 1.418 2.752 2.505 - 3TET C55 101 1.644 2.621 2.384 - 3TET C56 102 1.743 2.542 2.320 - 3TET C57 103 1.879 2.360 2.619 - 3TET C58 104 1.921 2.400 2.749 - 3TET C59 105 1.987 2.309 2.830 - 3TET C60 106 2.013 2.178 2.784 - 3TET C61 107 1.971 2.136 2.659 - 3TET C62 108 1.901 2.227 2.583 - 3TET C63 109 2.007 1.995 2.615 - 3TET N3 110 2.116 1.990 2.512 - 3TET C64 111 1.885 1.922 2.557 - 3TET C65 112 2.071 2.404 2.371 - 3TET C66 113 2.181 2.354 2.300 - 3TET H39 114 2.020 2.249 2.022 - 3TET H40 115 1.816 2.326 2.166 - 3TET H41 116 1.678 2.508 2.699 - 3TET H42 117 1.471 2.845 2.482 - 3TET H43 118 1.320 2.777 2.547 - 3TET H44 119 1.403 2.707 2.407 - 3TET H45 120 1.583 2.688 2.325 - 3TET H46 121 1.759 2.552 2.213 - 3TET H47 122 1.910 2.503 2.782 - 3TET H48 123 2.026 2.343 2.926 - 3TET H49 124 2.069 2.111 2.848 - 3TET H50 125 1.873 2.198 2.482 - 3TET H51 126 2.038 1.943 2.707 - 3TET H52 127 2.102 2.051 2.431 - 3TET H53 128 1.802 1.951 2.622 - 3TET H54 129 1.909 1.815 2.552 - 3TET H55 130 1.866 1.951 2.453 - 3TET H56 131 2.084 2.446 2.471 - 3TET H57 132 2.278 2.376 2.342 - 4TET C67 133 2.238 1.932 2.521 - 4TET O7 134 2.266 1.867 2.624 - 4TET C68 135 2.330 1.922 2.406 - 4TET C69 136 2.295 1.955 2.272 - 4TET C70 137 2.383 1.934 2.168 - 4TET C71 138 2.510 1.884 2.194 - 4TET C72 139 2.609 1.852 2.091 - 4TET C73 140 2.744 1.895 2.095 - 4TET C74 141 2.829 1.859 1.989 - 4TET C75 142 2.790 1.771 1.890 - 4TET O8 143 2.889 1.736 1.799 - 4TET C76 144 2.845 1.648 1.691 - 4TET C77 145 2.657 1.721 1.894 - 4TET C78 146 2.565 1.762 1.989 - 4TET C79 147 2.791 1.981 2.199 - 4TET C80 148 2.915 1.965 2.260 - 4TET C81 149 2.973 2.060 2.345 - 4TET C82 150 2.898 2.174 2.367 - 4TET C83 151 2.772 2.195 2.313 - 4TET C84 152 2.725 2.101 2.226 - 4TET C85 153 2.696 2.317 2.348 - 4TET N4 154 2.557 2.278 2.381 - 4TET C86 155 2.692 2.412 2.229 - 4TET C87 156 2.542 1.848 2.327 - 4TET C88 157 2.457 1.873 2.432 - 4TET H58 158 2.196 1.996 2.254 - 4TET H59 159 2.375 1.976 2.068 - 4TET H60 160 2.932 1.892 1.982 - 4TET H61 161 2.819 1.547 1.723 - 4TET H62 162 2.926 1.633 1.618 - 4TET H63 163 2.758 1.691 1.641 - 4TET H64 164 2.621 1.650 1.820 - 4TET H65 165 2.464 1.722 1.986 - 4TET H66 166 2.970 1.873 2.245 - 4TET H67 167 3.073 2.044 2.385 - 4TET H68 168 2.936 2.250 2.434 - 4TET H69 169 2.639 2.127 2.165 - 4TET H70 170 2.736 2.371 2.434 - 4TET H71 171 2.493 2.237 2.313 - 4TET H72 172 2.792 2.447 2.203 - 4TET H73 173 2.635 2.504 2.249 - 4TET H74 174 2.643 2.360 2.147 - 4TET H75 175 2.635 1.799 2.354 - 4TET H76 176 2.490 1.860 2.535 - 5CAP C89 177 2.066 2.277 1.483 - 5CAP O9 178 1.937 2.282 1.543 - 5CAP H77 179 2.138 2.210 1.531 - 5CAP H78 180 2.115 2.374 1.484 - 5CAP H79 181 2.047 2.249 1.379 - 6CAP C90 182 2.692 2.290 2.828 - 6CAP C91 183 2.566 2.248 2.755 - 6CAP C92 184 2.444 2.321 2.814 - 6CAP C93 185 2.541 2.096 2.761 - 6CAP O10 186 2.589 2.296 2.619 - 6CAP C94 187 2.514 2.256 2.511 - 6CAP O11 188 2.397 2.229 2.511 - 6CAP H80 189 2.684 2.243 2.926 - 6CAP H81 190 2.702 2.398 2.845 - 6CAP H82 191 2.783 2.249 2.783 - 6CAP H83 192 2.448 2.305 2.922 - 6CAP H84 193 2.350 2.276 2.781 - 6CAP H85 194 2.445 2.427 2.787 - 6CAP H86 195 2.540 2.076 2.869 - 6CAP H87 196 2.442 2.065 2.726 - 6CAP H88 197 2.620 2.035 2.717 - 4.29152 4.29152 4.29152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200.0 - 197 - 1TET C1 1 1.949 2.366 1.712 - 1TET O1 2 2.041 2.380 1.794 - 1TET C2 3 1.813 2.364 1.765 - 1TET C3 4 1.708 2.309 1.695 - 1TET C4 5 1.579 2.304 1.742 - 1TET C5 6 1.547 2.362 1.865 - 1TET C6 7 1.407 2.371 1.904 - 1TET C7 8 1.356 2.351 2.032 - 1TET C8 9 1.213 2.377 2.053 - 1TET C9 10 1.128 2.418 1.952 - 1TET O2 11 0.992 2.427 1.979 - 1TET C10 12 0.905 2.477 1.878 - 1TET C11 13 1.185 2.441 1.827 - 1TET C12 14 1.317 2.417 1.805 - 1TET C13 15 1.432 2.299 2.150 - 1TET C14 16 1.417 2.365 2.271 - 1TET C15 17 1.492 2.315 2.380 - 1TET C16 18 1.580 2.207 2.366 - 1TET C17 19 1.587 2.139 2.243 - 1TET C18 20 1.516 2.191 2.132 - 1TET C19 21 1.678 2.021 2.236 - 1TET N1 22 1.750 2.034 2.116 - 1TET C20 23 1.605 1.886 2.236 - 1TET C21 24 1.655 2.412 1.941 - 1TET C22 25 1.783 2.411 1.892 - 1TET H1 26 1.727 2.268 1.596 - 1TET H2 27 1.501 2.264 1.678 - 1TET H3 28 1.163 2.362 2.147 - 1TET H4 29 0.802 2.480 1.914 - 1TET H5 30 0.909 2.409 1.791 - 1TET H6 31 0.937 2.575 1.841 - 1TET H7 32 1.130 2.488 1.746 - 1TET H8 33 1.346 2.438 1.703 - 1TET H9 34 1.347 2.446 2.286 - 1TET H10 35 1.489 2.359 2.479 - 1TET H11 36 1.628 2.170 2.456 - 1TET H12 37 1.529 2.149 2.032 - 1TET H13 38 1.743 2.023 2.324 - 1TET H14 39 1.704 2.015 2.026 - 1TET H15 40 1.585 1.867 2.342 - 1TET H16 41 1.673 1.808 2.199 - 1TET H17 42 1.515 1.895 2.175 - 1TET H18 43 1.634 2.458 2.038 - 1TET H19 44 1.859 2.459 1.954 - 2TET C23 45 1.888 2.010 2.110 - 2TET O3 46 1.960 1.992 2.209 - 2TET C24 47 1.952 2.000 1.977 - 2TET C25 48 1.882 2.037 1.860 - 2TET C26 49 1.932 2.021 1.730 - 2TET C27 50 2.067 1.980 1.710 - 2TET C28 51 2.132 1.973 1.573 - 2TET C29 52 2.271 1.986 1.551 - 2TET C30 53 2.314 1.961 1.421 - 2TET C31 54 2.232 1.926 1.316 - 2TET O4 55 2.277 1.898 1.190 - 2TET C32 56 2.413 1.914 1.150 - 2TET C33 57 2.098 1.922 1.340 - 2TET C34 58 2.050 1.953 1.464 - 2TET C35 59 2.368 2.033 1.653 - 2TET C36 60 2.488 1.968 1.662 - 2TET C37 61 2.589 2.012 1.744 - 2TET C38 62 2.574 2.124 1.826 - 2TET C39 63 2.450 2.193 1.816 - 2TET C40 64 2.350 2.149 1.725 - 2TET C41 65 2.427 2.323 1.894 - 2TET N2 66 2.305 2.322 1.975 - 2TET C42 67 2.425 2.439 1.797 - 2TET C43 68 2.136 1.946 1.827 - 2TET C44 69 2.086 1.954 1.959 - 2TET H20 70 1.781 2.076 1.857 - 2TET H21 71 1.881 2.060 1.643 - 2TET H22 72 2.421 1.970 1.403 - 2TET H23 73 2.421 1.882 1.046 - 2TET H24 74 2.478 1.847 1.206 - 2TET H25 75 2.446 2.017 1.164 - 2TET H26 76 2.040 1.907 1.249 - 2TET H27 77 1.942 1.940 1.478 - 2TET H28 78 2.497 1.879 1.601 - 2TET H29 79 2.677 1.949 1.739 - 2TET H30 80 2.652 2.155 1.895 - 2TET H31 81 2.257 2.203 1.726 - 2TET H32 82 2.513 2.342 1.959 - 2TET H33 83 2.216 2.351 1.934 - 2TET H34 84 2.512 2.435 1.730 - 2TET H35 85 2.422 2.534 1.852 - 2TET H36 86 2.331 2.431 1.741 - 2TET H37 87 2.232 1.897 1.818 - 2TET H38 88 2.148 1.929 2.045 - 3TET C45 89 2.302 2.287 2.108 - 3TET O5 90 2.407 2.255 2.161 - 3TET C46 91 2.179 2.309 2.185 - 3TET C47 92 2.055 2.300 2.130 - 3TET C48 93 1.945 2.334 2.205 - 3TET C49 94 1.959 2.386 2.333 - 3TET C50 95 1.846 2.442 2.409 - 3TET C51 96 1.826 2.436 2.551 - 3TET C52 97 1.723 2.507 2.610 - 3TET C53 98 1.639 2.589 2.539 - 3TET O6 99 1.536 2.645 2.601 - 3TET C54 100 1.452 2.741 2.534 - 3TET C55 101 1.654 2.595 2.396 - 3TET C56 102 1.753 2.523 2.334 - 3TET C57 103 1.908 2.348 2.635 - 3TET C58 104 1.967 2.394 2.753 - 3TET C59 105 2.053 2.319 2.824 - 3TET C60 106 2.083 2.188 2.782 - 3TET C61 107 2.017 2.133 2.676 - 3TET C62 108 1.936 2.214 2.598 - 3TET C63 109 2.046 1.987 2.638 - 3TET N3 110 2.150 1.985 2.541 - 3TET C64 111 1.925 1.920 2.577 - 3TET C65 112 2.088 2.396 2.393 - 3TET C66 113 2.198 2.360 2.313 - 3TET H39 114 2.038 2.269 2.028 - 3TET H40 115 1.842 2.319 2.174 - 3TET H41 116 1.703 2.501 2.717 - 3TET H42 117 1.427 2.719 2.430 - 3TET H43 118 1.496 2.842 2.537 - 3TET H44 119 1.359 2.740 2.593 - 3TET H45 120 1.592 2.663 2.338 - 3TET H46 121 1.752 2.532 2.226 - 3TET H47 122 1.938 2.493 2.785 - 3TET H48 123 2.105 2.355 2.912 - 3TET H49 124 2.143 2.125 2.846 - 3TET H50 125 1.886 2.184 2.507 - 3TET H51 126 2.073 1.925 2.724 - 3TET H52 127 2.133 2.032 2.451 - 3TET H53 128 1.842 1.915 2.648 - 3TET H54 129 1.947 1.815 2.554 - 3TET H55 130 1.895 1.973 2.485 - 3TET H56 131 2.098 2.427 2.496 - 3TET H57 132 2.302 2.371 2.341 - 4TET C67 133 2.254 1.894 2.535 - 4TET O7 134 2.271 1.816 2.628 - 4TET C68 135 2.338 1.877 2.420 - 4TET C69 136 2.318 1.961 2.309 - 4TET C70 137 2.394 1.939 2.191 - 4TET C71 138 2.487 1.836 2.186 - 4TET C72 139 2.561 1.806 2.064 - 4TET C73 140 2.701 1.841 2.041 - 4TET C74 141 2.771 1.783 1.936 - 4TET C75 142 2.711 1.688 1.854 - 4TET O8 143 2.797 1.634 1.759 - 4TET C76 144 2.768 1.511 1.693 - 4TET C77 145 2.576 1.659 1.869 - 4TET C78 146 2.502 1.716 1.971 - 4TET C79 147 2.784 1.927 2.137 - 4TET C80 148 2.905 1.885 2.186 - 4TET C81 149 2.972 1.966 2.279 - 4TET C82 150 2.916 2.091 2.325 - 4TET C83 151 2.791 2.134 2.280 - 4TET C84 152 2.731 2.047 2.184 - 4TET C85 153 2.727 2.260 2.345 - 4TET N4 154 2.591 2.236 2.389 - 4TET C86 155 2.738 2.373 2.237 - 4TET C87 156 2.506 1.751 2.297 - 4TET C88 157 2.438 1.774 2.411 - 4TET H58 158 2.246 2.042 2.312 - 4TET H59 159 2.381 2.000 2.102 - 4TET H60 160 2.876 1.801 1.915 - 4TET H61 161 2.859 1.484 1.639 - 4TET H62 162 2.695 1.527 1.613 - 4TET H63 163 2.739 1.431 1.761 - 4TET H64 164 2.536 1.591 1.795 - 4TET H65 165 2.401 1.684 1.992 - 4TET H66 166 2.951 1.794 2.146 - 4TET H67 167 3.071 1.934 2.312 - 4TET H68 168 2.973 2.152 2.395 - 4TET H69 169 2.634 2.087 2.155 - 4TET H70 170 2.786 2.302 2.428 - 4TET H71 171 2.522 2.197 2.325 - 4TET H72 172 2.842 2.401 2.221 - 4TET H73 173 2.683 2.463 2.263 - 4TET H74 174 2.695 2.339 2.142 - 4TET H75 175 2.581 1.672 2.301 - 4TET H76 176 2.466 1.716 2.499 - 5CAP C89 177 2.089 2.344 1.510 - 5CAP O9 178 1.963 2.351 1.577 - 5CAP H77 179 2.075 2.394 1.414 - 5CAP H78 180 2.116 2.241 1.489 - 5CAP H79 181 2.158 2.397 1.577 - 6CAP C90 182 2.614 2.417 2.834 - 6CAP C91 183 2.517 2.357 2.730 - 6CAP C92 184 2.421 2.465 2.690 - 6CAP C93 185 2.447 2.235 2.793 - 6CAP O10 186 2.598 2.314 2.617 - 6CAP C94 187 2.538 2.255 2.510 - 6CAP O11 188 2.423 2.214 2.507 - 6CAP H80 189 2.555 2.458 2.916 - 6CAP H81 190 2.680 2.487 2.782 - 6CAP H82 191 2.675 2.338 2.877 - 6CAP H83 192 2.358 2.500 2.772 - 6CAP H84 193 2.351 2.430 2.614 - 6CAP H85 194 2.474 2.553 2.655 - 6CAP H86 195 2.405 2.256 2.892 - 6CAP H87 196 2.357 2.215 2.736 - 6CAP H88 197 2.514 2.149 2.808 - 4.30263 4.30263 4.30263 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 400.0 - 197 - 1TET C1 1 1.924 2.420 1.692 - 1TET O1 2 2.006 2.436 1.780 - 1TET C2 3 1.786 2.392 1.734 - 1TET C3 4 1.707 2.310 1.650 - 1TET C4 5 1.571 2.292 1.686 - 1TET C5 6 1.515 2.349 1.800 - 1TET C6 7 1.372 2.326 1.834 - 1TET C7 8 1.319 2.315 1.963 - 1TET C8 9 1.178 2.303 1.980 - 1TET C9 10 1.092 2.297 1.871 - 1TET O2 11 0.954 2.304 1.889 - 1TET C10 12 0.887 2.408 1.817 - 1TET C11 13 1.148 2.300 1.741 - 1TET C12 14 1.286 2.317 1.727 - 1TET C13 15 1.398 2.314 2.082 - 1TET C14 16 1.383 2.416 2.175 - 1TET C15 17 1.472 2.419 2.284 - 1TET C16 18 1.564 2.317 2.301 - 1TET C17 19 1.578 2.217 2.209 - 1TET C18 20 1.489 2.210 2.103 - 1TET C19 21 1.686 2.109 2.231 - 1TET N1 22 1.774 2.108 2.116 - 1TET C20 23 1.611 1.976 2.244 - 1TET C21 24 1.596 2.434 1.880 - 1TET C22 25 1.730 2.453 1.848 - 1TET H1 26 1.743 2.261 1.560 - 1TET H2 27 1.508 2.233 1.621 - 1TET H3 28 1.132 2.289 2.076 - 1TET H4 29 0.899 2.392 1.709 - 1TET H5 30 0.924 2.507 1.847 - 1TET H6 31 0.779 2.400 1.829 - 1TET H7 32 1.090 2.316 1.651 - 1TET H8 33 1.328 2.321 1.627 - 1TET H9 34 1.307 2.490 2.154 - 1TET H10 35 1.462 2.498 2.359 - 1TET H11 36 1.633 2.326 2.383 - 1TET H12 37 1.499 2.134 2.026 - 1TET H13 38 1.732 2.139 2.325 - 1TET H14 39 1.734 2.133 2.026 - 1TET H15 40 1.537 1.980 2.325 - 1TET H16 41 1.682 1.899 2.274 - 1TET H17 42 1.569 1.947 2.147 - 1TET H18 43 1.551 2.485 1.963 - 1TET H19 44 1.787 2.506 1.925 - 2TET C23 45 1.899 2.052 2.113 - 2TET O3 46 1.946 2.013 2.216 - 2TET C24 47 1.966 2.023 1.982 - 2TET C25 48 1.919 2.075 1.858 - 2TET C26 49 1.977 2.042 1.737 - 2TET C27 50 2.091 1.958 1.734 - 2TET C28 51 2.161 1.924 1.605 - 2TET C29 52 2.303 1.932 1.591 - 2TET C30 53 2.358 1.870 1.478 - 2TET C31 54 2.286 1.820 1.374 - 2TET O4 55 2.349 1.778 1.262 - 2TET C32 56 2.272 1.806 1.141 - 2TET C33 57 2.141 1.814 1.391 - 2TET C34 58 2.082 1.873 1.502 - 2TET C35 59 2.388 2.005 1.683 - 2TET C36 60 2.520 1.954 1.708 - 2TET C37 61 2.616 2.023 1.785 - 2TET C38 62 2.580 2.143 1.847 - 2TET C39 63 2.446 2.192 1.830 - 2TET C40 64 2.352 2.127 1.746 - 2TET C41 65 2.403 2.325 1.890 - 2TET N2 66 2.282 2.313 1.976 - 2TET C42 67 2.377 2.426 1.780 - 2TET C43 68 2.133 1.902 1.853 - 2TET C44 69 2.073 1.932 1.978 - 2TET H20 70 1.834 2.142 1.864 - 2TET H21 71 1.954 2.088 1.641 - 2TET H22 72 2.465 1.865 1.465 - 2TET H23 73 2.254 1.914 1.138 - 2TET H24 74 2.176 1.754 1.141 - 2TET H25 75 2.327 1.775 1.051 - 2TET H26 76 2.084 1.760 1.317 - 2TET H27 77 1.974 1.869 1.508 - 2TET H28 78 2.553 1.855 1.674 - 2TET H29 79 2.715 1.980 1.806 - 2TET H30 80 2.649 2.201 1.905 - 2TET H31 81 2.256 2.175 1.729 - 2TET H32 82 2.485 2.367 1.948 - 2TET H33 83 2.190 2.318 1.931 - 2TET H34 84 2.466 2.444 1.719 - 2TET H35 85 2.342 2.521 1.821 - 2TET H36 86 2.293 2.386 1.721 - 2TET H37 87 2.215 1.831 1.853 - 2TET H38 88 2.103 1.889 2.073 - 3TET C45 89 2.292 2.307 2.114 - 3TET O5 90 2.403 2.312 2.165 - 3TET C46 91 2.175 2.339 2.197 - 3TET C47 92 2.042 2.365 2.147 - 3TET C48 93 1.940 2.420 2.227 - 3TET C49 94 1.962 2.437 2.367 - 3TET C50 95 1.852 2.503 2.437 - 3TET C51 96 1.799 2.462 2.562 - 3TET C52 97 1.687 2.537 2.611 - 3TET C53 98 1.645 2.656 2.550 - 3TET O6 99 1.551 2.741 2.595 - 3TET C54 100 1.471 2.704 2.709 - 3TET C55 101 1.700 2.702 2.430 - 3TET C56 102 1.796 2.621 2.376 - 3TET C57 103 1.848 2.347 2.644 - 3TET C58 104 1.867 2.368 2.781 - 3TET C59 105 1.914 2.262 2.866 - 3TET C60 106 1.939 2.138 2.805 - 3TET C61 107 1.926 2.117 2.669 - 3TET C62 108 1.875 2.221 2.590 - 3TET C63 109 1.957 1.982 2.612 - 3TET N3 110 2.063 1.989 2.512 - 3TET C64 111 1.825 1.926 2.553 - 3TET C65 112 2.086 2.402 2.422 - 3TET C66 113 2.186 2.348 2.340 - 3TET H39 114 2.024 2.357 2.040 - 3TET H40 115 1.842 2.436 2.183 - 3TET H41 116 1.633 2.504 2.699 - 3TET H42 117 1.390 2.774 2.721 - 3TET H43 118 1.535 2.707 2.798 - 3TET H44 119 1.434 2.601 2.708 - 3TET H45 120 1.674 2.799 2.387 - 3TET H46 121 1.837 2.668 2.288 - 3TET H47 122 1.841 2.464 2.825 - 3TET H48 123 1.921 2.278 2.974 - 3TET H49 124 1.976 2.062 2.871 - 3TET H50 125 1.859 2.209 2.483 - 3TET H51 126 1.986 1.915 2.691 - 3TET H52 127 2.039 2.007 2.416 - 3TET H53 128 1.821 1.817 2.545 - 3TET H54 129 1.805 1.968 2.454 - 3TET H55 130 1.742 1.959 2.617 - 3TET H56 131 2.103 2.410 2.529 - 3TET H57 132 2.281 2.321 2.384 - 4TET C67 133 2.199 1.950 2.536 - 4TET O7 134 2.225 1.907 2.642 - 4TET C68 135 2.292 1.935 2.419 - 4TET C69 136 2.267 1.986 2.288 - 4TET C70 137 2.367 1.966 2.190 - 4TET C71 138 2.481 1.886 2.213 - 4TET C72 139 2.576 1.844 2.103 - 4TET C73 140 2.717 1.880 2.100 - 4TET C74 141 2.797 1.813 2.007 - 4TET C75 142 2.753 1.709 1.925 - 4TET O8 143 2.849 1.647 1.853 - 4TET C76 144 2.799 1.567 1.744 - 4TET C77 145 2.617 1.688 1.924 - 4TET C78 146 2.531 1.750 2.015 - 4TET C79 147 2.781 1.982 2.194 - 4TET C80 148 2.903 1.953 2.255 - 4TET C81 149 2.972 2.045 2.335 - 4TET C82 150 2.917 2.176 2.350 - 4TET C83 151 2.799 2.209 2.285 - 4TET C84 152 2.729 2.108 2.214 - 4TET C85 153 2.744 2.345 2.300 - 4TET N4 154 2.611 2.350 2.367 - 4TET C86 155 2.731 2.402 2.157 - 4TET C87 156 2.499 1.834 2.340 - 4TET C88 157 2.405 1.857 2.439 - 4TET H58 158 2.184 2.050 2.260 - 4TET H59 159 2.353 2.020 2.096 - 4TET H60 160 2.903 1.838 2.001 - 4TET H61 161 2.737 1.627 1.678 - 4TET H62 162 2.736 1.488 1.783 - 4TET H63 163 2.876 1.511 1.691 - 4TET H64 164 2.576 1.618 1.852 - 4TET H65 165 2.428 1.719 2.022 - 4TET H66 166 2.948 1.854 2.244 - 4TET H67 167 3.058 2.004 2.387 - 4TET H68 168 2.974 2.248 2.409 - 4TET H69 169 2.629 2.120 2.170 - 4TET H70 170 2.814 2.401 2.362 - 4TET H71 171 2.526 2.342 2.313 - 4TET H72 172 2.826 2.397 2.103 - 4TET H73 173 2.686 2.501 2.166 - 4TET H74 174 2.664 2.341 2.096 - 4TET H75 175 2.586 1.771 2.363 - 4TET H76 176 2.429 1.810 2.535 - 5CAP C89 177 2.080 2.463 1.514 - 5CAP O9 178 1.949 2.421 1.561 - 5CAP H77 179 2.108 2.563 1.546 - 5CAP H78 180 2.071 2.456 1.405 - 5CAP H79 181 2.157 2.392 1.546 - 6CAP C90 182 2.844 2.164 2.721 - 6CAP C91 183 2.695 2.193 2.678 - 6CAP C92 184 2.622 2.248 2.799 - 6CAP C93 185 2.628 2.067 2.630 - 6CAP O10 186 2.697 2.297 2.579 - 6CAP C94 187 2.591 2.306 2.499 - 6CAP O11 188 2.476 2.312 2.539 - 6CAP H80 189 2.905 2.119 2.642 - 6CAP H81 190 2.842 2.092 2.804 - 6CAP H82 191 2.894 2.258 2.747 - 6CAP H83 192 2.627 2.179 2.883 - 6CAP H84 193 2.517 2.269 2.781 - 6CAP H85 194 2.675 2.334 2.841 - 6CAP H86 195 2.630 1.986 2.703 - 6CAP H87 196 2.522 2.089 2.615 - 6CAP H88 197 2.675 2.026 2.540 - 4.29105 4.29105 4.29105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 600.0 - 197 - 1TET C1 1 1.767 2.474 1.670 - 1TET O1 2 1.843 2.556 1.720 - 1TET C2 3 1.646 2.425 1.738 - 1TET C3 4 1.559 2.327 1.683 - 1TET C4 5 1.453 2.275 1.752 - 1TET C5 6 1.417 2.329 1.876 - 1TET C6 7 1.292 2.285 1.937 - 1TET C7 8 1.273 2.266 2.075 - 1TET C8 9 1.149 2.228 2.119 - 1TET C9 10 1.039 2.217 2.035 - 1TET O2 11 0.923 2.180 2.096 - 1TET C10 12 0.798 2.189 2.023 - 1TET C11 13 1.054 2.246 1.905 - 1TET C12 14 1.175 2.278 1.859 - 1TET C13 15 1.386 2.261 2.172 - 1TET C14 16 1.387 2.342 2.289 - 1TET C15 17 1.499 2.335 2.378 - 1TET C16 18 1.601 2.248 2.345 - 1TET C17 19 1.599 2.169 2.230 - 1TET C18 20 1.497 2.181 2.140 - 1TET C19 21 1.709 2.064 2.216 - 1TET N1 22 1.782 2.087 2.087 - 1TET C20 23 1.651 1.923 2.227 - 1TET C21 24 1.502 2.426 1.934 - 1TET C22 25 1.607 2.482 1.862 - 1TET H1 26 1.581 2.285 1.585 - 1TET H2 27 1.392 2.198 1.703 - 1TET H3 28 1.130 2.212 2.224 - 1TET H4 29 0.721 2.132 2.076 - 1TET H5 30 0.799 2.143 1.923 - 1TET H6 31 0.763 2.292 2.014 - 1TET H7 32 0.972 2.232 1.836 - 1TET H8 33 1.186 2.301 1.753 - 1TET H9 34 1.301 2.403 2.311 - 1TET H10 35 1.500 2.395 2.468 - 1TET H11 36 1.686 2.242 2.414 - 1TET H12 37 1.504 2.122 2.049 - 1TET H13 38 1.777 2.068 2.302 - 1TET H14 39 1.723 2.108 2.008 - 1TET H15 40 1.619 1.911 2.331 - 1TET H16 41 1.726 1.848 2.203 - 1TET H17 42 1.570 1.904 2.156 - 1TET H18 43 1.473 2.472 2.028 - 1TET H19 44 1.669 2.557 1.909 - 2TET C23 45 1.904 2.028 2.055 - 2TET O3 46 1.964 1.973 2.146 - 2TET C24 47 1.960 2.032 1.918 - 2TET C25 48 1.919 2.132 1.834 - 2TET C26 49 1.983 2.144 1.712 - 2TET C27 50 2.083 2.053 1.664 - 2TET C28 51 2.145 2.062 1.534 - 2TET C29 52 2.282 2.037 1.510 - 2TET C30 53 2.328 2.035 1.375 - 2TET C31 54 2.244 2.071 1.264 - 2TET O4 55 2.292 2.071 1.137 - 2TET C32 56 2.426 2.020 1.119 - 2TET C33 57 2.111 2.092 1.297 - 2TET C34 58 2.068 2.092 1.425 - 2TET C35 59 2.391 2.015 1.611 - 2TET C36 60 2.482 1.908 1.589 - 2TET C37 61 2.577 1.882 1.685 - 2TET C38 62 2.597 1.970 1.791 - 2TET C39 63 2.515 2.080 1.806 - 2TET C40 64 2.411 2.099 1.721 - 2TET C41 65 2.539 2.182 1.922 - 2TET N2 66 2.409 2.224 1.979 - 2TET C42 67 2.601 2.305 1.852 - 2TET C43 68 2.117 1.947 1.756 - 2TET C44 69 2.062 1.943 1.881 - 2TET H20 70 1.842 2.207 1.858 - 2TET H21 71 1.954 2.223 1.644 - 2TET H22 72 2.436 2.027 1.368 - 2TET H23 73 2.438 1.921 1.163 - 2TET H24 74 2.498 2.091 1.162 - 2TET H25 75 2.456 2.017 1.014 - 2TET H26 76 2.036 2.112 1.223 - 2TET H27 77 1.962 2.115 1.432 - 2TET H28 78 2.476 1.834 1.510 - 2TET H29 79 2.646 1.799 1.676 - 2TET H30 80 2.679 1.951 1.860 - 2TET H31 81 2.338 2.178 1.736 - 2TET H32 82 2.606 2.132 1.993 - 2TET H33 83 2.323 2.213 1.927 - 2TET H34 84 2.695 2.281 1.802 - 2TET H35 85 2.627 2.384 1.923 - 2TET H36 86 2.534 2.339 1.772 - 2TET H37 87 2.181 1.865 1.725 - 2TET H38 88 2.098 1.866 1.949 - 3TET C45 89 2.400 2.287 2.105 - 3TET O5 90 2.504 2.292 2.177 - 3TET C46 91 2.270 2.332 2.157 - 3TET C47 92 2.149 2.285 2.105 - 3TET C48 93 2.026 2.341 2.146 - 3TET C49 94 2.020 2.439 2.250 - 3TET C50 95 1.888 2.494 2.290 - 3TET C51 96 1.853 2.523 2.424 - 3TET C52 97 1.736 2.601 2.448 - 3TET C53 98 1.654 2.645 2.345 - 3TET O6 99 1.536 2.716 2.360 - 3TET C54 100 1.489 2.755 2.489 - 3TET C55 101 1.694 2.613 2.208 - 3TET C56 102 1.816 2.545 2.184 - 3TET C57 103 1.925 2.469 2.537 - 3TET C58 104 1.963 2.552 2.645 - 3TET C59 105 2.031 2.499 2.754 - 3TET C60 106 2.067 2.368 2.754 - 3TET C61 107 2.023 2.278 2.653 - 3TET C62 108 1.954 2.336 2.547 - 3TET C63 109 2.049 2.130 2.659 - 3TET N3 110 2.143 2.103 2.549 - 3TET C64 111 1.917 2.047 2.642 - 3TET C65 112 2.144 2.471 2.316 - 3TET C66 113 2.264 2.412 2.273 - 3TET H39 114 2.136 2.211 2.025 - 3TET H40 115 1.932 2.310 2.102 - 3TET H41 116 1.711 2.622 2.552 - 3TET H42 117 1.569 2.819 2.528 - 3TET H43 118 1.476 2.666 2.552 - 3TET H44 119 1.391 2.802 2.473 - 3TET H45 120 1.634 2.634 2.121 - 3TET H46 121 1.840 2.529 2.080 - 3TET H47 122 1.939 2.657 2.645 - 3TET H48 123 2.060 2.570 2.830 - 3TET H49 124 2.131 2.325 2.830 - 3TET H50 125 1.922 2.272 2.464 - 3TET H51 126 2.096 2.099 2.753 - 3TET H52 127 2.159 2.183 2.487 - 3TET H53 128 1.936 1.942 2.660 - 3TET H54 129 1.874 2.061 2.543 - 3TET H55 130 1.843 2.086 2.712 - 3TET H56 131 2.141 2.545 2.393 - 3TET H57 132 2.348 2.448 2.331 - 4TET C67 133 2.218 1.986 2.545 - 4TET O7 134 2.215 1.913 2.648 - 4TET C68 135 2.309 1.948 2.438 - 4TET C69 136 2.284 1.990 2.306 - 4TET C70 137 2.360 1.942 2.199 - 4TET C71 138 2.464 1.852 2.221 - 4TET C72 139 2.543 1.792 2.116 - 4TET C73 140 2.690 1.782 2.121 - 4TET C74 141 2.747 1.712 2.015 - 4TET C75 142 2.666 1.654 1.914 - 4TET O8 143 2.719 1.586 1.805 - 4TET C76 144 2.860 1.555 1.803 - 4TET C77 145 2.525 1.667 1.915 - 4TET C78 146 2.468 1.735 2.013 - 4TET C79 147 2.780 1.857 2.208 - 4TET C80 148 2.897 1.797 2.256 - 4TET C81 149 2.980 1.862 2.348 - 4TET C82 150 2.947 1.987 2.399 - 4TET C83 151 2.829 2.050 2.352 - 4TET C84 152 2.744 1.985 2.253 - 4TET C85 153 2.786 2.185 2.407 - 4TET N4 154 2.644 2.199 2.417 - 4TET C86 155 2.846 2.294 2.318 - 4TET C87 156 2.492 1.808 2.355 - 4TET C88 157 2.405 1.851 2.464 - 4TET H58 158 2.205 2.061 2.286 - 4TET H59 159 2.336 1.971 2.096 - 4TET H60 160 2.854 1.720 2.000 - 4TET H61 161 2.916 1.648 1.793 - 4TET H62 162 2.870 1.485 1.718 - 4TET H63 163 2.894 1.509 1.896 - 4TET H64 164 2.464 1.622 1.837 - 4TET H65 165 2.360 1.743 2.014 - 4TET H66 166 2.920 1.694 2.228 - 4TET H67 167 3.071 1.817 2.384 - 4TET H68 168 2.998 2.046 2.475 - 4TET H69 169 2.651 2.030 2.223 - 4TET H70 170 2.832 2.195 2.506 - 4TET H71 171 2.594 2.231 2.333 - 4TET H72 172 2.952 2.272 2.304 - 4TET H73 173 2.846 2.387 2.377 - 4TET H74 174 2.799 2.297 2.219 - 4TET H75 175 2.563 1.730 2.379 - 4TET H76 176 2.422 1.810 2.563 - 5CAP C89 177 1.889 2.477 1.465 - 5CAP O9 178 1.794 2.410 1.555 - 5CAP H77 179 1.915 2.411 1.381 - 5CAP H78 180 1.981 2.500 1.520 - 5CAP H79 181 1.848 2.571 1.429 - 6CAP C90 182 2.644 2.222 2.867 - 6CAP C91 183 2.547 2.243 2.755 - 6CAP C92 184 2.512 2.402 2.758 - 6CAP C93 185 2.419 2.155 2.774 - 6CAP O10 186 2.629 2.214 2.644 - 6CAP C94 187 2.574 2.233 2.522 - 6CAP O11 188 2.457 2.265 2.497 - 6CAP H80 189 2.682 2.120 2.861 - 6CAP H81 190 2.587 2.234 2.960 - 6CAP H82 191 2.726 2.293 2.869 - 6CAP H83 192 2.491 2.439 2.859 - 6CAP H84 193 2.425 2.419 2.696 - 6CAP H85 194 2.600 2.459 2.725 - 6CAP H86 195 2.434 2.055 2.733 - 6CAP H87 196 2.383 2.144 2.877 - 6CAP H88 197 2.333 2.196 2.720 - 4.29885 4.29885 4.29885 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 800.0 - 197 - 1TET C1 1 1.810 2.431 1.709 - 1TET O1 2 1.898 2.459 1.796 - 1TET C2 3 1.667 2.416 1.762 - 1TET C3 4 1.583 2.326 1.694 - 1TET C4 5 1.460 2.291 1.746 - 1TET C5 6 1.414 2.352 1.866 - 1TET C6 7 1.280 2.319 1.921 - 1TET C7 8 1.259 2.279 2.060 - 1TET C8 9 1.130 2.254 2.100 - 1TET C9 10 1.018 2.266 2.017 - 1TET O2 11 0.897 2.234 2.069 - 1TET C10 12 0.803 2.162 1.990 - 1TET C11 13 1.032 2.308 1.883 - 1TET C12 14 1.163 2.327 1.835 - 1TET C13 15 1.375 2.281 2.164 - 1TET C14 16 1.358 2.349 2.283 - 1TET C15 17 1.459 2.344 2.384 - 1TET C16 18 1.562 2.254 2.377 - 1TET C17 19 1.584 2.180 2.257 - 1TET C18 20 1.490 2.199 2.150 - 1TET C19 21 1.697 2.068 2.246 - 1TET N1 22 1.782 2.092 2.130 - 1TET C20 23 1.640 1.925 2.251 - 1TET C21 24 1.494 2.448 1.930 - 1TET C22 25 1.621 2.475 1.884 - 1TET H1 26 1.614 2.283 1.599 - 1TET H2 27 1.398 2.219 1.692 - 1TET H3 28 1.105 2.227 2.202 - 1TET H4 29 0.711 2.159 2.049 - 1TET H5 30 0.838 2.059 1.975 - 1TET H6 31 0.781 2.195 1.889 - 1TET H7 32 0.946 2.329 1.820 - 1TET H8 33 1.184 2.361 1.734 - 1TET H9 34 1.271 2.411 2.299 - 1TET H10 35 1.445 2.401 2.476 - 1TET H11 36 1.627 2.254 2.464 - 1TET H12 37 1.508 2.142 2.059 - 1TET H13 38 1.759 2.083 2.335 - 1TET H14 39 1.742 2.138 2.048 - 1TET H15 40 1.586 1.901 2.158 - 1TET H16 41 1.565 1.918 2.330 - 1TET H17 42 1.721 1.854 2.263 - 1TET H18 43 1.468 2.502 2.020 - 1TET H19 44 1.690 2.535 1.941 - 2TET C23 45 1.902 2.022 2.108 - 2TET O3 46 1.956 1.971 2.209 - 2TET C24 47 1.972 2.030 1.974 - 2TET C25 48 1.929 2.126 1.880 - 2TET C26 49 1.986 2.130 1.749 - 2TET C27 50 2.095 2.046 1.711 - 2TET C28 51 2.145 2.048 1.568 - 2TET C29 52 2.281 2.035 1.529 - 2TET C30 53 2.319 2.043 1.390 - 2TET C31 54 2.225 2.061 1.292 - 2TET O4 55 2.278 2.071 1.165 - 2TET C32 56 2.179 2.087 1.060 - 2TET C33 57 2.096 2.089 1.330 - 2TET C34 58 2.061 2.072 1.461 - 2TET C35 59 2.397 2.018 1.625 - 2TET C36 60 2.505 1.927 1.592 - 2TET C37 61 2.624 1.930 1.665 - 2TET C38 62 2.630 2.010 1.781 - 2TET C39 63 2.528 2.094 1.821 - 2TET C40 64 2.415 2.096 1.740 - 2TET C41 65 2.555 2.189 1.938 - 2TET N2 66 2.426 2.238 1.993 - 2TET C42 67 2.628 2.312 1.897 - 2TET C43 68 2.138 1.952 1.802 - 2TET C44 69 2.078 1.947 1.937 - 2TET H20 70 1.853 2.197 1.909 - 2TET H21 71 1.943 2.205 1.684 - 2TET H22 72 2.423 2.037 1.361 - 2TET H23 73 2.102 2.010 1.061 - 2TET H24 74 2.232 2.077 0.964 - 2TET H25 75 2.134 2.186 1.059 - 2TET H26 76 2.012 2.104 1.264 - 2TET H27 77 1.955 2.086 1.483 - 2TET H28 78 2.501 1.867 1.502 - 2TET H29 79 2.708 1.865 1.645 - 2TET H30 80 2.720 2.010 1.840 - 2TET H31 81 2.335 2.165 1.765 - 2TET H32 82 2.607 2.132 2.015 - 2TET H33 83 2.347 2.232 1.929 - 2TET H34 84 2.730 2.291 1.866 - 2TET H35 85 2.636 2.383 1.980 - 2TET H36 86 2.571 2.359 1.816 - 2TET H37 87 2.221 1.886 1.777 - 2TET H38 88 2.116 1.870 2.004 - 3TET C45 89 2.395 2.260 2.125 - 3TET O5 90 2.489 2.277 2.205 - 3TET C46 91 2.265 2.309 2.170 - 3TET C47 92 2.152 2.302 2.085 - 3TET C48 93 2.034 2.365 2.110 - 3TET C49 94 2.020 2.430 2.233 - 3TET C50 95 1.892 2.490 2.273 - 3TET C51 96 1.830 2.490 2.404 - 3TET C52 97 1.718 2.571 2.429 - 3TET C53 98 1.646 2.632 2.326 - 3TET O6 99 1.524 2.683 2.372 - 3TET C54 100 1.435 2.728 2.269 - 3TET C55 101 1.702 2.627 2.196 - 3TET C56 102 1.821 2.557 2.170 - 3TET C57 103 1.888 2.420 2.523 - 3TET C58 104 1.924 2.493 2.633 - 3TET C59 105 1.994 2.435 2.740 - 3TET C60 106 2.023 2.296 2.731 - 3TET C61 107 1.987 2.220 2.621 - 3TET C62 108 1.924 2.287 2.511 - 3TET C63 109 2.013 2.072 2.616 - 3TET N3 110 2.108 2.034 2.518 - 3TET C64 111 1.891 1.977 2.597 - 3TET C65 112 2.126 2.431 2.325 - 3TET C66 113 2.241 2.370 2.296 - 3TET H39 114 2.158 2.257 1.986 - 3TET H40 115 1.952 2.354 2.040 - 3TET H41 116 1.678 2.559 2.530 - 3TET H42 117 1.410 2.647 2.199 - 3TET H43 118 1.477 2.809 2.209 - 3TET H44 119 1.344 2.768 2.314 - 3TET H45 120 1.658 2.683 2.115 - 3TET H46 121 1.863 2.572 2.070 - 3TET H47 122 1.901 2.598 2.632 - 3TET H48 123 2.037 2.496 2.820 - 3TET H49 124 2.065 2.257 2.824 - 3TET H50 125 1.913 2.232 2.418 - 3TET H51 126 2.046 2.041 2.715 - 3TET H52 127 2.081 2.037 2.420 - 3TET H53 128 1.869 1.974 2.490 - 3TET H54 129 1.813 2.019 2.660 - 3TET H55 130 1.908 1.873 2.628 - 3TET H56 131 2.109 2.480 2.421 - 3TET H57 132 2.327 2.364 2.362 - 4TET C67 133 2.236 1.992 2.544 - 4TET O7 134 2.271 1.968 2.656 - 4TET C68 135 2.322 1.947 2.433 - 4TET C69 136 2.295 1.984 2.299 - 4TET C70 137 2.368 1.930 2.192 - 4TET C71 138 2.476 1.844 2.218 - 4TET C72 139 2.547 1.778 2.105 - 4TET C73 140 2.685 1.778 2.096 - 4TET C74 141 2.749 1.715 1.993 - 4TET C75 142 2.672 1.655 1.892 - 4TET O8 143 2.738 1.590 1.789 - 4TET C76 144 2.873 1.622 1.760 - 4TET C77 145 2.528 1.667 1.891 - 4TET C78 146 2.467 1.724 2.007 - 4TET C79 147 2.767 1.843 2.202 - 4TET C80 148 2.867 1.768 2.266 - 4TET C81 149 2.955 1.827 2.361 - 4TET C82 150 2.935 1.957 2.404 - 4TET C83 151 2.829 2.027 2.354 - 4TET C84 152 2.754 1.972 2.247 - 4TET C85 153 2.800 2.163 2.413 - 4TET N4 154 2.655 2.187 2.441 - 4TET C86 155 2.843 2.274 2.317 - 4TET C87 156 2.507 1.804 2.355 - 4TET C88 157 2.422 1.854 2.455 - 4TET H58 158 2.213 2.054 2.280 - 4TET H59 159 2.346 1.961 2.090 - 4TET H60 160 2.857 1.704 1.997 - 4TET H61 161 2.941 1.582 1.836 - 4TET H62 162 2.876 1.728 1.734 - 4TET H63 163 2.908 1.571 1.670 - 4TET H64 164 2.460 1.623 1.818 - 4TET H65 165 2.360 1.730 2.025 - 4TET H66 166 2.881 1.662 2.249 - 4TET H67 167 3.034 1.766 2.404 - 4TET H68 168 3.001 1.992 2.482 - 4TET H69 169 2.670 2.034 2.217 - 4TET H70 170 2.853 2.189 2.505 - 4TET H71 171 2.597 2.216 2.362 - 4TET H72 172 2.948 2.261 2.289 - 4TET H73 173 2.827 2.377 2.349 - 4TET H74 174 2.782 2.264 2.225 - 4TET H75 175 2.592 1.738 2.373 - 4TET H76 176 2.453 1.812 2.550 - 5CAP C89 177 1.968 2.443 1.535 - 5CAP O9 178 1.834 2.408 1.580 - 5CAP H77 179 1.974 2.426 1.428 - 5CAP H78 180 2.038 2.374 1.584 - 5CAP H79 181 1.992 2.547 1.561 - 6CAP C90 182 2.730 2.261 2.910 - 6CAP C91 183 2.638 2.300 2.794 - 6CAP C92 184 2.641 2.452 2.779 - 6CAP C93 185 2.501 2.257 2.848 - 6CAP O10 186 2.688 2.227 2.678 - 6CAP C94 187 2.608 2.235 2.560 - 6CAP O11 188 2.499 2.281 2.549 - 6CAP H80 189 2.710 2.161 2.951 - 6CAP H81 190 2.712 2.323 2.998 - 6CAP H82 191 2.836 2.265 2.882 - 6CAP H83 192 2.621 2.500 2.875 - 6CAP H84 193 2.562 2.481 2.708 - 6CAP H85 194 2.736 2.486 2.737 - 6CAP H86 195 2.420 2.269 2.774 - 6CAP H87 196 2.493 2.156 2.886 - 6CAP H88 197 2.478 2.323 2.932 - 4.30781 4.30781 4.30781 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 1000.0 - 197 - 1TET C1 1 1.925 2.380 1.710 - 1TET O1 2 2.011 2.404 1.795 - 1TET C2 3 1.785 2.360 1.756 - 1TET C3 4 1.695 2.290 1.673 - 1TET C4 5 1.567 2.275 1.719 - 1TET C5 6 1.512 2.329 1.835 - 1TET C6 7 1.372 2.309 1.873 - 1TET C7 8 1.324 2.292 2.001 - 1TET C8 9 1.185 2.292 2.038 - 1TET C9 10 1.095 2.290 1.928 - 1TET O2 11 0.956 2.269 1.936 - 1TET C10 12 0.888 2.274 2.058 - 1TET C11 13 1.142 2.304 1.803 - 1TET C12 14 1.276 2.311 1.772 - 1TET C13 15 1.414 2.275 2.118 - 1TET C14 16 1.407 2.360 2.229 - 1TET C15 17 1.484 2.337 2.341 - 1TET C16 18 1.583 2.234 2.334 - 1TET C17 19 1.600 2.154 2.221 - 1TET C18 20 1.513 2.168 2.114 - 1TET C19 21 1.690 2.032 2.230 - 1TET N1 22 1.775 2.018 2.109 - 1TET C20 23 1.609 1.905 2.233 - 1TET C21 24 1.603 2.403 1.915 - 1TET C22 25 1.740 2.418 1.879 - 1TET H1 26 1.738 2.247 1.583 - 1TET H2 27 1.504 2.209 1.659 - 1TET H3 28 1.151 2.280 2.140 - 1TET H4 29 0.781 2.255 2.041 - 1TET H5 30 0.901 2.375 2.099 - 1TET H6 31 0.934 2.204 2.127 - 1TET H7 32 1.070 2.315 1.723 - 1TET H8 33 1.305 2.336 1.670 - 1TET H9 34 1.341 2.446 2.219 - 1TET H10 35 1.477 2.405 2.425 - 1TET H11 36 1.641 2.221 2.424 - 1TET H12 37 1.502 2.100 2.030 - 1TET H13 38 1.756 2.047 2.315 - 1TET H14 39 1.731 1.990 2.021 - 1TET H15 40 1.529 1.913 2.309 - 1TET H16 41 1.674 1.821 2.259 - 1TET H17 42 1.561 1.886 2.137 - 1TET H18 43 1.571 2.444 2.011 - 1TET H19 44 1.813 2.474 1.936 - 2TET C23 45 1.912 2.037 2.099 - 2TET O3 46 1.977 2.041 2.201 - 2TET C24 47 1.976 2.031 1.965 - 2TET C25 48 1.915 2.059 1.838 - 2TET C26 49 1.982 2.052 1.715 - 2TET C27 50 2.113 1.996 1.709 - 2TET C28 51 2.168 1.977 1.574 - 2TET C29 52 2.305 2.010 1.544 - 2TET C30 53 2.347 1.991 1.410 - 2TET C31 54 2.267 1.936 1.313 - 2TET O4 55 2.318 1.920 1.185 - 2TET C32 56 2.261 1.832 1.093 - 2TET C33 57 2.139 1.894 1.349 - 2TET C34 58 2.086 1.924 1.473 - 2TET C35 59 2.403 2.064 1.644 - 2TET C36 60 2.528 1.998 1.657 - 2TET C37 61 2.622 2.047 1.749 - 2TET C38 62 2.596 2.164 1.826 - 2TET C39 63 2.472 2.227 1.808 - 2TET C40 64 2.377 2.183 1.715 - 2TET C41 65 2.444 2.353 1.877 - 2TET N2 66 2.323 2.333 1.963 - 2TET C42 67 2.429 2.470 1.781 - 2TET C43 68 2.177 1.959 1.827 - 2TET C44 69 2.110 1.972 1.952 - 2TET H20 70 1.809 2.081 1.838 - 2TET H21 71 1.925 2.077 1.627 - 2TET H22 72 2.448 2.019 1.380 - 2TET H23 73 2.318 1.819 1.001 - 2TET H24 74 2.161 1.866 1.063 - 2TET H25 75 2.251 1.735 1.141 - 2TET H26 76 2.070 1.868 1.268 - 2TET H27 77 1.981 1.904 1.491 - 2TET H28 78 2.558 1.910 1.601 - 2TET H29 79 2.718 1.997 1.757 - 2TET H30 80 2.672 2.201 1.895 - 2TET H31 81 2.285 2.238 1.698 - 2TET H32 82 2.525 2.382 1.944 - 2TET H33 83 2.232 2.337 1.915 - 2TET H34 84 2.388 2.560 1.827 - 2TET H35 85 2.364 2.447 1.695 - 2TET H36 86 2.522 2.503 1.735 - 2TET H37 87 2.276 1.915 1.830 - 2TET H38 88 2.167 1.947 2.041 - 3TET C45 89 2.320 2.343 2.100 - 3TET O5 90 2.428 2.326 2.162 - 3TET C46 91 2.195 2.366 2.167 - 3TET C47 92 2.069 2.343 2.111 - 3TET C48 93 1.945 2.375 2.172 - 3TET C49 94 1.947 2.438 2.297 - 3TET C50 95 1.822 2.499 2.351 - 3TET C51 96 1.782 2.499 2.488 - 3TET C52 97 1.668 2.569 2.521 - 3TET C53 98 1.588 2.631 2.424 - 3TET O6 99 1.476 2.701 2.462 - 3TET C54 100 1.486 2.841 2.435 - 3TET C55 101 1.631 2.635 2.293 - 3TET C56 102 1.741 2.570 2.256 - 3TET C57 103 1.862 2.432 2.593 - 3TET C58 104 1.887 2.490 2.717 - 3TET C59 105 1.949 2.417 2.823 - 3TET C60 106 2.001 2.296 2.801 - 3TET C61 107 1.980 2.233 2.677 - 3TET C62 108 1.915 2.300 2.573 - 3TET C63 109 2.031 2.088 2.666 - 3TET N3 110 2.147 2.083 2.583 - 3TET C64 111 1.929 1.988 2.608 - 3TET C65 112 2.070 2.461 2.361 - 3TET C66 113 2.193 2.423 2.296 - 3TET H39 114 2.072 2.299 2.011 - 3TET H40 115 1.858 2.342 2.117 - 3TET H41 116 1.638 2.576 2.626 - 3TET H42 117 1.439 2.892 2.520 - 3TET H43 118 1.436 2.859 2.339 - 3TET H44 119 1.590 2.868 2.419 - 3TET H45 120 1.574 2.689 2.217 - 3TET H46 121 1.776 2.579 2.154 - 3TET H47 122 1.845 2.589 2.737 - 3TET H48 123 1.963 2.464 2.920 - 3TET H49 124 2.057 2.247 2.880 - 3TET H50 125 1.913 2.243 2.481 - 3TET H51 126 2.070 2.056 2.763 - 3TET H52 127 2.129 2.128 2.494 - 3TET H53 128 1.833 2.012 2.655 - 3TET H54 129 1.954 1.883 2.630 - 3TET H55 130 1.912 2.002 2.501 - 3TET H56 131 2.076 2.510 2.458 - 3TET H57 132 2.288 2.448 2.341 - 4TET C67 133 2.239 1.983 2.581 - 4TET O7 134 2.248 1.913 2.680 - 4TET C68 135 2.302 1.946 2.457 - 4TET C69 136 2.288 2.014 2.331 - 4TET C70 137 2.358 1.971 2.214 - 4TET C71 138 2.443 1.859 2.218 - 4TET C72 139 2.512 1.807 2.099 - 4TET C73 140 2.650 1.817 2.083 - 4TET C74 141 2.717 1.765 1.971 - 4TET C75 142 2.645 1.709 1.865 - 4TET O8 143 2.696 1.657 1.751 - 4TET C76 144 2.830 1.690 1.714 - 4TET C77 145 2.504 1.707 1.876 - 4TET C78 146 2.439 1.755 1.992 - 4TET C79 147 2.734 1.879 2.185 - 4TET C80 148 2.847 1.811 2.230 - 4TET C81 149 2.922 1.874 2.326 - 4TET C82 150 2.902 2.007 2.370 - 4TET C83 151 2.784 2.075 2.323 - 4TET C84 152 2.699 2.004 2.236 - 4TET C85 153 2.755 2.217 2.357 - 4TET N4 154 2.624 2.231 2.402 - 4TET C86 155 2.788 2.296 2.235 - 4TET C87 156 2.461 1.794 2.338 - 4TET C88 157 2.393 1.834 2.459 - 4TET H58 158 2.218 2.097 2.329 - 4TET H59 159 2.336 2.023 2.121 - 4TET H60 160 2.824 1.763 1.959 - 4TET H61 161 2.849 1.680 1.607 - 4TET H62 162 2.898 1.620 1.761 - 4TET H63 163 2.848 1.794 1.742 - 4TET H64 164 2.437 1.664 1.803 - 4TET H65 165 2.332 1.757 1.995 - 4TET H66 166 2.872 1.708 2.205 - 4TET H67 167 3.009 1.826 2.369 - 4TET H68 168 2.968 2.057 2.438 - 4TET H69 169 2.611 2.058 2.199 - 4TET H70 170 2.820 2.264 2.433 - 4TET H71 171 2.546 2.246 2.338 - 4TET H72 172 2.767 2.404 2.235 - 4TET H73 173 2.724 2.263 2.152 - 4TET H74 174 2.892 2.288 2.204 - 4TET H75 175 2.530 1.710 2.335 - 4TET H76 176 2.392 1.762 2.541 - 5CAP C89 177 2.076 2.410 1.527 - 5CAP O9 178 1.942 2.390 1.576 - 5CAP H77 179 2.154 2.352 1.578 - 5CAP H78 180 2.105 2.514 1.544 - 5CAP H79 181 2.077 2.396 1.418 - 6CAP C90 182 2.764 2.144 2.839 - 6CAP C91 183 2.630 2.186 2.763 - 6CAP C92 184 2.582 2.317 2.824 - 6CAP C93 185 2.533 2.070 2.781 - 6CAP O10 186 2.674 2.191 2.630 - 6CAP C94 187 2.585 2.230 2.530 - 6CAP O11 188 2.470 2.268 2.543 - 6CAP H80 189 2.837 2.224 2.828 - 6CAP H81 190 2.809 2.055 2.795 - 6CAP H82 191 2.742 2.124 2.945 - 6CAP H83 192 2.481 2.342 2.793 - 6CAP H84 193 2.654 2.392 2.790 - 6CAP H85 194 2.580 2.314 2.934 - 6CAP H86 195 2.575 1.977 2.743 - 6CAP H87 196 2.522 2.051 2.888 - 6CAP H88 197 2.436 2.091 2.734 - 4.31552 4.31552 4.31552 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 1200.0 - 197 - 1TET C1 1 1.958 2.318 1.676 - 1TET O1 2 2.054 2.339 1.755 - 1TET C2 3 1.813 2.317 1.730 - 1TET C3 4 1.706 2.254 1.663 - 1TET C4 5 1.580 2.255 1.713 - 1TET C5 6 1.549 2.314 1.836 - 1TET C6 7 1.405 2.330 1.882 - 1TET C7 8 1.360 2.317 2.011 - 1TET C8 9 1.225 2.344 2.036 - 1TET C9 10 1.128 2.384 1.938 - 1TET O2 11 0.992 2.411 1.956 - 1TET C10 12 0.947 2.427 2.092 - 1TET C11 13 1.174 2.381 1.810 - 1TET C12 14 1.311 2.358 1.780 - 1TET C13 15 1.451 2.282 2.121 - 1TET C14 16 1.446 2.360 2.240 - 1TET C15 17 1.529 2.334 2.345 - 1TET C16 18 1.620 2.225 2.340 - 1TET C17 19 1.627 2.144 2.232 - 1TET C18 20 1.545 2.176 2.118 - 1TET C19 21 1.707 2.012 2.234 - 1TET N1 22 1.786 2.011 2.107 - 1TET C20 23 1.621 1.888 2.223 - 1TET C21 24 1.654 2.373 1.909 - 1TET C22 25 1.787 2.376 1.856 - 1TET H1 26 1.709 2.223 1.560 - 1TET H2 27 1.502 2.214 1.649 - 1TET H3 28 1.192 2.326 2.138 - 1TET H4 29 1.020 2.494 2.139 - 1TET H5 30 0.947 2.337 2.154 - 1TET H6 31 0.849 2.474 2.094 - 1TET H7 32 1.109 2.409 1.728 - 1TET H8 33 1.335 2.364 1.674 - 1TET H9 34 1.377 2.444 2.241 - 1TET H10 35 1.528 2.398 2.434 - 1TET H11 36 1.673 2.205 2.433 - 1TET H12 37 1.555 2.110 2.031 - 1TET H13 38 1.774 2.009 2.321 - 1TET H14 39 1.741 1.995 2.017 - 1TET H15 40 1.553 1.881 2.309 - 1TET H16 41 1.684 1.799 2.224 - 1TET H17 42 1.567 1.888 2.128 - 1TET H18 43 1.637 2.424 2.003 - 1TET H19 44 1.868 2.426 1.908 - 2TET C23 45 1.922 2.006 2.104 - 2TET O3 46 1.984 1.999 2.210 - 2TET C24 47 1.987 2.004 1.970 - 2TET C25 48 1.916 2.031 1.850 - 2TET C26 49 1.980 2.007 1.735 - 2TET C27 50 2.120 1.957 1.732 - 2TET C28 51 2.182 1.920 1.600 - 2TET C29 52 2.313 1.958 1.561 - 2TET C30 53 2.356 1.935 1.429 - 2TET C31 54 2.283 1.865 1.335 - 2TET O4 55 2.333 1.843 1.208 - 2TET C32 56 2.250 1.785 1.111 - 2TET C33 57 2.154 1.827 1.379 - 2TET C34 58 2.104 1.853 1.507 - 2TET C35 59 2.406 2.032 1.643 - 2TET C36 60 2.535 1.981 1.659 - 2TET C37 61 2.631 2.052 1.733 - 2TET C38 62 2.597 2.171 1.808 - 2TET C39 63 2.467 2.211 1.795 - 2TET C40 64 2.375 2.150 1.710 - 2TET C41 65 2.421 2.340 1.866 - 2TET N2 66 2.304 2.317 1.950 - 2TET C42 67 2.391 2.452 1.766 - 2TET C43 68 2.188 1.937 1.852 - 2TET C44 69 2.115 1.957 1.969 - 2TET H20 70 1.810 2.057 1.853 - 2TET H21 71 1.934 2.018 1.638 - 2TET H22 72 2.449 1.974 1.388 - 2TET H23 73 2.303 1.784 1.016 - 2TET H24 74 2.155 1.836 1.097 - 2TET H25 75 2.226 1.684 1.145 - 2TET H26 76 2.088 1.771 1.312 - 2TET H27 77 2.005 1.824 1.541 - 2TET H28 78 2.571 1.890 1.612 - 2TET H29 79 2.732 2.019 1.748 - 2TET H30 80 2.666 2.218 1.878 - 2TET H31 81 2.280 2.195 1.687 - 2TET H32 82 2.505 2.374 1.925 - 2TET H33 83 2.210 2.311 1.909 - 2TET H34 84 2.384 2.548 1.816 - 2TET H35 85 2.304 2.431 1.702 - 2TET H36 86 2.476 2.467 1.697 - 2TET H37 87 2.289 1.898 1.845 - 2TET H38 88 2.156 1.924 2.064 - 3TET C45 89 2.312 2.353 2.085 - 3TET O5 90 2.423 2.380 2.131 - 3TET C46 91 2.184 2.385 2.163 - 3TET C47 92 2.058 2.355 2.122 - 3TET C48 93 1.942 2.403 2.195 - 3TET C49 94 1.958 2.472 2.314 - 3TET C50 95 1.838 2.531 2.385 - 3TET C51 96 1.820 2.523 2.525 - 3TET C52 97 1.710 2.602 2.582 - 3TET C53 98 1.614 2.666 2.503 - 3TET O6 99 1.520 2.726 2.574 - 3TET C54 100 1.402 2.765 2.508 - 3TET C55 101 1.643 2.679 2.369 - 3TET C56 102 1.754 2.610 2.309 - 3TET C57 103 1.900 2.444 2.619 - 3TET C58 104 1.940 2.501 2.740 - 3TET C59 105 2.021 2.422 2.822 - 3TET C60 106 2.059 2.287 2.790 - 3TET C61 107 2.010 2.229 2.675 - 3TET C62 108 1.936 2.311 2.586 - 3TET C63 109 2.033 2.080 2.645 - 3TET N3 110 2.123 2.069 2.535 - 3TET C64 111 1.895 2.018 2.618 - 3TET C65 112 2.089 2.496 2.363 - 3TET C66 113 2.202 2.453 2.285 - 3TET H39 114 2.056 2.292 2.033 - 3TET H40 115 1.841 2.385 2.160 - 3TET H41 116 1.707 2.614 2.690 - 3TET H42 117 1.353 2.686 2.451 - 3TET H43 118 1.431 2.848 2.442 - 3TET H44 119 1.325 2.796 2.578 - 3TET H45 120 1.573 2.736 2.309 - 3TET H46 121 1.781 2.621 2.205 - 3TET H47 122 1.910 2.600 2.773 - 3TET H48 123 2.054 2.462 2.918 - 3TET H49 124 2.117 2.232 2.864 - 3TET H50 125 1.899 2.277 2.490 - 3TET H51 126 2.071 2.037 2.738 - 3TET H52 127 2.152 2.153 2.485 - 3TET H53 128 1.832 2.027 2.706 - 3TET H54 129 1.909 1.911 2.600 - 3TET H55 130 1.844 2.058 2.529 - 3TET H56 131 2.108 2.543 2.458 - 3TET H57 132 2.301 2.474 2.321 - 4TET C67 133 2.189 1.952 2.512 - 4TET O7 134 2.165 1.851 2.587 - 4TET C68 135 2.284 1.933 2.396 - 4TET C69 136 2.309 2.018 2.293 - 4TET C70 137 2.396 1.996 2.186 - 4TET C71 138 2.473 1.879 2.190 - 4TET C72 139 2.562 1.848 2.080 - 4TET C73 140 2.697 1.891 2.084 - 4TET C74 141 2.780 1.841 1.972 - 4TET C75 142 2.732 1.760 1.865 - 4TET O8 143 2.825 1.724 1.774 - 4TET C76 144 2.776 1.653 1.658 - 4TET C77 145 2.589 1.738 1.865 - 4TET C78 146 2.510 1.779 1.972 - 4TET C79 147 2.752 1.965 2.192 - 4TET C80 148 2.852 1.905 2.271 - 4TET C81 149 2.907 1.978 2.373 - 4TET C82 150 2.867 2.105 2.398 - 4TET C83 151 2.762 2.160 2.333 - 4TET C84 152 2.704 2.095 2.223 - 4TET C85 153 2.711 2.291 2.384 - 4TET N4 154 2.566 2.275 2.397 - 4TET C86 155 2.748 2.410 2.302 - 4TET C87 156 2.455 1.790 2.293 - 4TET C88 157 2.357 1.816 2.395 - 4TET H58 158 2.250 2.109 2.290 - 4TET H59 159 2.406 2.071 2.108 - 4TET H60 160 2.886 1.865 1.975 - 4TET H61 161 2.755 1.552 1.695 - 4TET H62 162 2.855 1.648 1.582 - 4TET H63 163 2.691 1.700 1.610 - 4TET H64 164 2.532 1.682 1.792 - 4TET H65 165 2.406 1.752 1.982 - 4TET H66 166 2.898 1.811 2.243 - 4TET H67 167 2.993 1.937 2.425 - 4TET H68 168 2.907 2.153 2.487 - 4TET H69 169 2.622 2.145 2.170 - 4TET H70 170 2.742 2.313 2.486 - 4TET H71 171 2.504 2.286 2.317 - 4TET H72 172 2.713 2.496 2.360 - 4TET H73 173 2.706 2.410 2.202 - 4TET H74 174 2.857 2.411 2.295 - 4TET H75 175 2.511 1.698 2.287 - 4TET H76 176 2.347 1.741 2.474 - 5CAP C89 177 2.088 2.295 1.480 - 5CAP O9 178 1.961 2.282 1.544 - 5CAP H77 179 2.144 2.202 1.491 - 5CAP H78 180 2.157 2.368 1.525 - 5CAP H79 181 2.086 2.310 1.372 - 6CAP C90 182 2.644 2.127 2.826 - 6CAP C91 183 2.538 2.141 2.718 - 6CAP C92 184 2.401 2.158 2.792 - 6CAP C93 185 2.548 2.015 2.639 - 6CAP O10 186 2.571 2.255 2.639 - 6CAP C94 187 2.500 2.271 2.518 - 6CAP O11 188 2.375 2.278 2.508 - 6CAP H80 189 2.663 2.218 2.883 - 6CAP H81 190 2.737 2.096 2.776 - 6CAP H82 191 2.610 2.049 2.896 - 6CAP H83 192 2.397 2.076 2.864 - 6CAP H84 193 2.311 2.153 2.731 - 6CAP H85 194 2.393 2.255 2.842 - 6CAP H86 195 2.535 1.929 2.705 - 6CAP H87 196 2.464 2.013 2.569 - 6CAP H88 197 2.641 2.005 2.583 - 4.32109 4.32109 4.32109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 1400.0 - 197 - 1TET C1 1 1.932 2.351 1.682 - 1TET O1 2 2.024 2.390 1.753 - 1TET C2 3 1.792 2.350 1.744 - 1TET C3 4 1.684 2.280 1.690 - 1TET C4 5 1.556 2.282 1.748 - 1TET C5 6 1.529 2.368 1.856 - 1TET C6 7 1.392 2.389 1.903 - 1TET C7 8 1.355 2.366 2.038 - 1TET C8 9 1.221 2.382 2.063 - 1TET C9 10 1.124 2.433 1.972 - 1TET O2 11 0.992 2.441 2.004 - 1TET C10 12 0.950 2.441 2.142 - 1TET C11 13 1.165 2.459 1.846 - 1TET C12 14 1.297 2.438 1.810 - 1TET C13 15 1.445 2.318 2.143 - 1TET C14 16 1.431 2.365 2.274 - 1TET C15 17 1.520 2.327 2.379 - 1TET C16 18 1.612 2.221 2.358 - 1TET C17 19 1.617 2.159 2.233 - 1TET C18 20 1.536 2.210 2.131 - 1TET C19 21 1.700 2.038 2.214 - 1TET N1 22 1.791 2.056 2.105 - 1TET C20 23 1.620 1.915 2.188 - 1TET C21 24 1.639 2.445 1.910 - 1TET C22 25 1.765 2.437 1.855 - 1TET H1 26 1.712 2.225 1.600 - 1TET H2 27 1.471 2.225 1.712 - 1TET H3 28 1.191 2.358 2.164 - 1TET H4 29 0.994 2.524 2.198 - 1TET H5 30 0.972 2.343 2.189 - 1TET H6 31 0.841 2.442 2.144 - 1TET H7 32 1.104 2.496 1.765 - 1TET H8 33 1.332 2.453 1.709 - 1TET H9 34 1.365 2.447 2.299 - 1TET H10 35 1.515 2.380 2.474 - 1TET H11 36 1.680 2.197 2.440 - 1TET H12 37 1.544 2.165 2.032 - 1TET H13 38 1.751 2.027 2.311 - 1TET H14 39 1.743 2.086 2.021 - 1TET H15 40 1.580 1.911 2.087 - 1TET H16 41 1.539 1.911 2.263 - 1TET H17 42 1.681 1.825 2.207 - 1TET H18 43 1.628 2.512 1.995 - 1TET H19 44 1.846 2.495 1.896 - 2TET C23 45 1.913 1.990 2.093 - 2TET O3 46 1.959 1.936 2.187 - 2TET C24 47 1.983 1.985 1.960 - 2TET C25 48 1.919 2.034 1.844 - 2TET C26 49 1.983 2.013 1.721 - 2TET C27 50 2.111 1.949 1.704 - 2TET C28 51 2.167 1.917 1.566 - 2TET C29 52 2.303 1.945 1.540 - 2TET C30 53 2.353 1.911 1.416 - 2TET C31 54 2.270 1.862 1.314 - 2TET O4 55 2.320 1.830 1.191 - 2TET C32 56 2.459 1.817 1.156 - 2TET C33 57 2.136 1.848 1.340 - 2TET C34 58 2.084 1.868 1.464 - 2TET C35 59 2.394 2.012 1.636 - 2TET C36 60 2.518 1.957 1.667 - 2TET C37 61 2.607 2.013 1.755 - 2TET C38 62 2.572 2.133 1.816 - 2TET C39 63 2.449 2.192 1.793 - 2TET C40 64 2.360 2.126 1.707 - 2TET C41 65 2.409 2.321 1.860 - 2TET N2 66 2.286 2.308 1.934 - 2TET C42 67 2.391 2.424 1.752 - 2TET C43 68 2.172 1.902 1.819 - 2TET C44 69 2.105 1.918 1.945 - 2TET H20 70 1.826 2.089 1.856 - 2TET H21 71 1.937 2.058 1.634 - 2TET H22 72 2.457 1.926 1.387 - 2TET H23 73 2.464 1.779 1.053 - 2TET H24 74 2.500 1.739 1.221 - 2TET H25 75 2.516 1.910 1.162 - 2TET H26 76 2.066 1.814 1.263 - 2TET H27 77 1.984 1.834 1.487 - 2TET H28 78 2.549 1.861 1.627 - 2TET H29 79 2.705 1.969 1.776 - 2TET H30 80 2.645 2.178 1.883 - 2TET H31 81 2.263 2.167 1.681 - 2TET H32 82 2.490 2.353 1.925 - 2TET H33 83 2.201 2.314 1.878 - 2TET H34 84 2.320 2.401 1.671 - 2TET H35 85 2.486 2.448 1.705 - 2TET H36 86 2.354 2.517 1.797 - 2TET H37 87 2.265 1.848 1.819 - 2TET H38 88 2.150 1.872 2.033 - 3TET C45 89 2.278 2.322 2.073 - 3TET O5 90 2.378 2.302 2.143 - 3TET C46 91 2.155 2.367 2.143 - 3TET C47 92 2.033 2.346 2.095 - 3TET C48 93 1.915 2.390 2.161 - 3TET C49 94 1.926 2.450 2.289 - 3TET C50 95 1.812 2.503 2.367 - 3TET C51 96 1.800 2.495 2.504 - 3TET C52 97 1.695 2.562 2.569 - 3TET C53 98 1.603 2.643 2.501 - 3TET O6 99 1.513 2.721 2.572 - 3TET C54 100 1.396 2.770 2.507 - 3TET C55 101 1.618 2.654 2.366 - 3TET C56 102 1.718 2.581 2.297 - 3TET C57 103 1.894 2.415 2.592 - 3TET C58 104 1.946 2.472 2.713 - 3TET C59 105 2.025 2.405 2.801 - 3TET C60 106 2.060 2.270 2.768 - 3TET C61 107 2.004 2.202 2.661 - 3TET C62 108 1.925 2.283 2.567 - 3TET C63 109 2.022 2.053 2.647 - 3TET N3 110 2.123 2.031 2.552 - 3TET C64 111 1.886 1.993 2.611 - 3TET C65 112 2.058 2.462 2.338 - 3TET C66 113 2.167 2.431 2.262 - 3TET H39 114 2.025 2.290 2.002 - 3TET H40 115 1.819 2.373 2.115 - 3TET H41 116 1.687 2.555 2.677 - 3TET H42 117 1.330 2.803 2.588 - 3TET H43 118 1.345 2.691 2.451 - 3TET H44 119 1.421 2.855 2.442 - 3TET H45 120 1.545 2.710 2.309 - 3TET H46 121 1.718 2.601 2.190 - 3TET H47 122 1.913 2.574 2.736 - 3TET H48 123 2.074 2.445 2.889 - 3TET H49 124 2.120 2.211 2.836 - 3TET H50 125 1.889 2.240 2.473 - 3TET H51 126 2.055 2.011 2.742 - 3TET H52 127 2.161 2.110 2.500 - 3TET H53 128 1.813 2.024 2.685 - 3TET H54 129 1.888 1.884 2.619 - 3TET H55 130 1.854 2.022 2.511 - 3TET H56 131 2.068 2.515 2.433 - 3TET H57 132 2.264 2.453 2.303 - 4TET C67 133 2.184 1.905 2.525 - 4TET O7 134 2.154 1.805 2.595 - 4TET C68 135 2.284 1.887 2.414 - 4TET C69 136 2.279 1.967 2.296 - 4TET C70 137 2.370 1.949 2.196 - 4TET C71 138 2.480 1.855 2.211 - 4TET C72 139 2.579 1.825 2.106 - 4TET C73 140 2.714 1.875 2.106 - 4TET C74 141 2.805 1.832 2.005 - 4TET C75 142 2.767 1.741 1.904 - 4TET O8 143 2.852 1.702 1.807 - 4TET C76 144 2.814 1.602 1.715 - 4TET C77 145 2.631 1.703 1.896 - 4TET C78 146 2.540 1.745 1.999 - 4TET C79 147 2.764 1.973 2.196 - 4TET C80 148 2.882 1.953 2.262 - 4TET C81 149 2.934 2.050 2.345 - 4TET C82 150 2.867 2.169 2.363 - 4TET C83 151 2.745 2.191 2.304 - 4TET C84 152 2.694 2.088 2.219 - 4TET C85 153 2.674 2.318 2.338 - 4TET N4 154 2.537 2.293 2.377 - 4TET C86 155 2.680 2.419 2.220 - 4TET C87 156 2.484 1.783 2.331 - 4TET C88 157 2.391 1.797 2.430 - 4TET H58 158 2.201 2.040 2.286 - 4TET H59 159 2.354 2.019 2.114 - 4TET H60 160 2.907 1.869 2.014 - 4TET H61 161 2.904 1.564 1.667 - 4TET H62 162 2.752 1.644 1.634 - 4TET H63 163 2.773 1.512 1.760 - 4TET H64 164 2.586 1.642 1.818 - 4TET H65 165 2.438 1.710 2.003 - 4TET H66 166 2.933 1.859 2.247 - 4TET H67 167 3.025 2.027 2.401 - 4TET H68 168 2.906 2.248 2.425 - 4TET H69 169 2.603 2.104 2.161 - 4TET H70 170 2.723 2.358 2.427 - 4TET H71 171 2.475 2.269 2.299 - 4TET H72 172 2.630 2.514 2.241 - 4TET H73 173 2.629 2.378 2.132 - 4TET H74 174 2.786 2.439 2.201 - 4TET H75 175 2.564 1.709 2.333 - 4TET H76 176 2.401 1.732 2.517 - 5CAP C89 177 2.069 2.302 1.483 - 5CAP O9 178 1.942 2.296 1.556 - 5CAP H77 179 2.112 2.203 1.476 - 5CAP H78 180 2.139 2.375 1.525 - 5CAP H79 181 2.039 2.339 1.384 - 6CAP C90 182 2.715 2.145 2.782 - 6CAP C91 183 2.576 2.148 2.719 - 6CAP C92 184 2.482 2.237 2.804 - 6CAP C93 185 2.515 2.003 2.698 - 6CAP O10 186 2.596 2.225 2.603 - 6CAP C94 187 2.502 2.236 2.501 - 6CAP O11 188 2.385 2.228 2.519 - 6CAP H80 189 2.785 2.088 2.721 - 6CAP H81 190 2.711 2.091 2.878 - 6CAP H82 191 2.757 2.246 2.791 - 6CAP H83 192 2.517 2.340 2.814 - 6CAP H84 193 2.483 2.199 2.908 - 6CAP H85 194 2.382 2.250 2.764 - 6CAP H86 195 2.531 1.936 2.783 - 6CAP H87 196 2.408 2.019 2.683 - 6CAP H88 197 2.555 1.962 2.604 - 4.31554 4.31554 4.31554 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 1600.0 - 197 - 1TET C1 1 1.938 2.381 1.720 - 1TET O1 2 2.024 2.435 1.786 - 1TET C2 3 1.793 2.366 1.769 - 1TET C3 4 1.696 2.297 1.697 - 1TET C4 5 1.561 2.296 1.733 - 1TET C5 6 1.525 2.351 1.856 - 1TET C6 7 1.383 2.355 1.891 - 1TET C7 8 1.334 2.322 2.021 - 1TET C8 9 1.194 2.341 2.033 - 1TET C9 10 1.111 2.386 1.933 - 1TET O2 11 0.978 2.396 1.953 - 1TET C10 12 0.921 2.523 1.913 - 1TET C11 13 1.161 2.426 1.812 - 1TET C12 14 1.300 2.408 1.792 - 1TET C13 15 1.415 2.272 2.136 - 1TET C14 16 1.402 2.330 2.269 - 1TET C15 17 1.478 2.288 2.375 - 1TET C16 18 1.568 2.181 2.359 - 1TET C17 19 1.585 2.123 2.230 - 1TET C18 20 1.512 2.167 2.123 - 1TET C19 21 1.686 2.010 2.225 - 1TET N1 22 1.773 2.028 2.108 - 1TET C20 23 1.609 1.881 2.212 - 1TET C21 24 1.623 2.409 1.933 - 1TET C22 25 1.756 2.427 1.891 - 1TET H1 26 1.728 2.254 1.602 - 1TET H2 27 1.488 2.248 1.669 - 1TET H3 28 1.142 2.316 2.125 - 1TET H4 29 0.911 2.537 1.804 - 1TET H5 30 0.981 2.604 1.954 - 1TET H6 31 0.819 2.529 1.952 - 1TET H7 32 1.094 2.475 1.742 - 1TET H8 33 1.346 2.425 1.696 - 1TET H9 34 1.329 2.410 2.284 - 1TET H10 35 1.473 2.334 2.473 - 1TET H11 36 1.630 2.146 2.441 - 1TET H12 37 1.530 2.125 2.025 - 1TET H13 38 1.742 2.007 2.319 - 1TET H14 39 1.729 2.056 2.021 - 1TET H15 40 1.545 1.866 2.298 - 1TET H16 41 1.679 1.796 2.207 - 1TET H17 42 1.555 1.879 2.117 - 1TET H18 43 1.592 2.450 2.028 - 1TET H19 44 1.829 2.475 1.957 - 2TET C23 45 1.902 1.972 2.102 - 2TET O3 46 1.953 1.920 2.201 - 2TET C24 47 1.974 1.971 1.973 - 2TET C25 48 1.921 2.021 1.856 - 2TET C26 49 1.979 2.006 1.731 - 2TET C27 50 2.110 1.958 1.721 - 2TET C28 51 2.168 1.937 1.582 - 2TET C29 52 2.300 1.979 1.548 - 2TET C30 53 2.347 1.966 1.414 - 2TET C31 54 2.268 1.909 1.316 - 2TET O4 55 2.329 1.901 1.195 - 2TET C32 56 2.252 1.852 1.084 - 2TET C33 57 2.141 1.867 1.341 - 2TET C34 58 2.091 1.882 1.476 - 2TET C35 59 2.402 2.031 1.649 - 2TET C36 60 2.537 1.988 1.634 - 2TET C37 61 2.631 2.032 1.732 - 2TET C38 62 2.595 2.134 1.819 - 2TET C39 63 2.463 2.185 1.823 - 2TET C40 64 2.367 2.132 1.740 - 2TET C41 65 2.436 2.295 1.928 - 2TET N2 66 2.312 2.284 2.001 - 2TET C42 67 2.421 2.427 1.849 - 2TET C43 68 2.172 1.910 1.840 - 2TET C44 69 2.101 1.917 1.958 - 2TET H20 70 1.828 2.077 1.862 - 2TET H21 71 1.919 2.040 1.647 - 2TET H22 72 2.446 1.998 1.384 - 2TET H23 73 2.319 1.838 0.999 - 2TET H24 74 2.179 1.928 1.055 - 2TET H25 75 2.207 1.754 1.106 - 2TET H26 76 2.075 1.816 1.273 - 2TET H27 77 1.985 1.859 1.477 - 2TET H28 78 2.555 1.905 1.566 - 2TET H29 79 2.733 1.998 1.728 - 2TET H30 80 2.679 2.173 1.876 - 2TET H31 81 2.265 2.164 1.733 - 2TET H32 82 2.525 2.312 1.987 - 2TET H33 83 2.226 2.315 1.958 - 2TET H34 84 2.428 2.515 1.916 - 2TET H35 85 2.324 2.432 1.798 - 2TET H36 86 2.508 2.437 1.785 - 2TET H37 87 2.270 1.867 1.826 - 2TET H38 88 2.159 1.883 2.045 - 3TET C45 89 2.309 2.307 2.136 - 3TET O5 90 2.412 2.321 2.198 - 3TET C46 91 2.171 2.332 2.198 - 3TET C47 92 2.051 2.313 2.129 - 3TET C48 93 1.932 2.351 2.197 - 3TET C49 94 1.933 2.423 2.318 - 3TET C50 95 1.808 2.483 2.369 - 3TET C51 96 1.773 2.468 2.508 - 3TET C52 97 1.658 2.530 2.554 - 3TET C53 98 1.576 2.603 2.467 - 3TET O6 99 1.461 2.659 2.514 - 3TET C54 100 1.420 2.789 2.458 - 3TET C55 101 1.612 2.616 2.335 - 3TET C56 102 1.731 2.561 2.286 - 3TET C57 103 1.849 2.382 2.604 - 3TET C58 104 1.870 2.422 2.741 - 3TET C59 105 1.952 2.345 2.832 - 3TET C60 106 1.989 2.216 2.790 - 3TET C61 107 1.958 2.164 2.659 - 3TET C62 108 1.893 2.251 2.571 - 3TET C63 109 1.991 2.018 2.630 - 3TET N3 110 2.091 2.002 2.529 - 3TET C64 111 1.865 1.934 2.602 - 3TET C65 112 2.053 2.427 2.386 - 3TET C66 113 2.171 2.379 2.330 - 3TET H39 114 2.059 2.285 2.025 - 3TET H40 115 1.839 2.337 2.143 - 3TET H41 116 1.621 2.524 2.656 - 3TET H42 117 1.354 2.773 2.373 - 3TET H43 118 1.508 2.845 2.425 - 3TET H44 119 1.370 2.854 2.530 - 3TET H45 120 1.548 2.671 2.266 - 3TET H46 121 1.770 2.572 2.185 - 3TET H47 122 1.841 2.520 2.775 - 3TET H48 123 1.972 2.395 2.927 - 3TET H49 124 2.034 2.142 2.857 - 3TET H50 125 1.865 2.218 2.472 - 3TET H51 126 2.026 1.970 2.723 - 3TET H52 127 2.055 1.987 2.435 - 3TET H53 128 1.842 1.949 2.496 - 3TET H54 129 1.782 1.973 2.662 - 3TET H55 130 1.884 1.828 2.625 - 3TET H56 131 2.068 2.468 2.486 - 3TET H57 132 2.262 2.393 2.388 - 4TET C67 133 2.223 1.975 2.547 - 4TET O7 134 2.258 1.971 2.663 - 4TET C68 135 2.311 1.929 2.434 - 4TET C69 136 2.282 1.977 2.303 - 4TET C70 137 2.368 1.946 2.196 - 4TET C71 138 2.481 1.863 2.215 - 4TET C72 139 2.568 1.828 2.106 - 4TET C73 140 2.707 1.856 2.089 - 4TET C74 141 2.775 1.812 1.975 - 4TET C75 142 2.715 1.729 1.876 - 4TET O8 143 2.786 1.708 1.757 - 4TET C76 144 2.724 1.639 1.650 - 4TET C77 145 2.575 1.695 1.901 - 4TET C78 146 2.508 1.749 2.012 - 4TET C79 147 2.784 1.942 2.184 - 4TET C80 148 2.896 1.894 2.253 - 4TET C81 149 2.974 1.977 2.336 - 4TET C82 150 2.937 2.106 2.360 - 4TET C83 151 2.819 2.154 2.306 - 4TET C84 152 2.743 2.067 2.220 - 4TET C85 153 2.768 2.294 2.332 - 4TET N4 154 2.640 2.295 2.380 - 4TET C86 155 2.756 2.373 2.197 - 4TET C87 156 2.514 1.823 2.347 - 4TET C88 157 2.429 1.857 2.458 - 4TET H58 158 2.191 2.036 2.295 - 4TET H59 159 2.342 1.988 2.100 - 4TET H60 160 2.878 1.840 1.954 - 4TET H61 161 2.645 1.700 1.605 - 4TET H62 162 2.686 1.543 1.684 - 4TET H63 163 2.804 1.619 1.578 - 4TET H64 164 2.516 1.644 1.826 - 4TET H65 165 2.403 1.726 2.023 - 4TET H66 166 2.926 1.795 2.225 - 4TET H67 167 3.069 1.946 2.378 - 4TET H68 168 2.998 2.180 2.413 - 4TET H69 169 2.649 2.104 2.180 - 4TET H70 170 2.828 2.352 2.401 - 4TET H71 171 2.567 2.306 2.311 - 4TET H72 172 2.715 2.315 2.114 - 4TET H73 173 2.855 2.411 2.170 - 4TET H74 174 2.690 2.458 2.219 - 4TET H75 175 2.608 1.770 2.358 - 4TET H76 176 2.462 1.823 2.555 - 5CAP C89 177 2.089 2.335 1.543 - 5CAP O9 178 1.961 2.318 1.604 - 5CAP H77 179 2.110 2.441 1.526 - 5CAP H78 180 2.098 2.282 1.447 - 5CAP H79 181 2.162 2.303 1.617 - 6CAP C90 182 2.777 2.234 2.825 - 6CAP C91 183 2.653 2.241 2.740 - 6CAP C92 184 2.557 2.343 2.806 - 6CAP C93 185 2.595 2.106 2.740 - 6CAP O10 186 2.694 2.284 2.607 - 6CAP C94 187 2.601 2.287 2.509 - 6CAP O11 188 2.480 2.290 2.525 - 6CAP H80 189 2.851 2.167 2.779 - 6CAP H81 190 2.750 2.203 2.926 - 6CAP H82 191 2.828 2.330 2.832 - 6CAP H83 192 2.582 2.445 2.775 - 6CAP H84 193 2.569 2.333 2.914 - 6CAP H85 194 2.451 2.319 2.791 - 6CAP H86 195 2.486 2.111 2.728 - 6CAP H87 196 2.632 2.043 2.658 - 6CAP H88 197 2.618 2.049 2.830 - 4.31630 4.31630 4.31630 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 1800.0 - 197 - 1TET C1 1 1.952 2.351 1.684 - 1TET O1 2 2.043 2.358 1.769 - 1TET C2 3 1.816 2.346 1.740 - 1TET C3 4 1.722 2.281 1.661 - 1TET C4 5 1.590 2.273 1.712 - 1TET C5 6 1.554 2.337 1.837 - 1TET C6 7 1.414 2.342 1.882 - 1TET C7 8 1.361 2.322 2.009 - 1TET C8 9 1.225 2.349 2.028 - 1TET C9 10 1.141 2.405 1.934 - 1TET O2 11 1.008 2.431 1.974 - 1TET C10 12 0.928 2.530 1.903 - 1TET C11 13 1.191 2.420 1.808 - 1TET C12 14 1.324 2.393 1.785 - 1TET C13 15 1.440 2.268 2.115 - 1TET C14 16 1.425 2.334 2.239 - 1TET C15 17 1.487 2.278 2.350 - 1TET C16 18 1.564 2.166 2.335 - 1TET C17 19 1.590 2.101 2.218 - 1TET C18 20 1.519 2.156 2.106 - 1TET C19 21 1.678 1.985 2.216 - 1TET N1 22 1.756 1.977 2.095 - 1TET C20 23 1.592 1.858 2.225 - 1TET C21 24 1.651 2.403 1.911 - 1TET C22 25 1.782 2.405 1.865 - 1TET H1 26 1.745 2.240 1.563 - 1TET H2 27 1.515 2.217 1.658 - 1TET H3 28 1.178 2.332 2.125 - 1TET H4 29 0.975 2.629 1.902 - 1TET H5 30 0.833 2.544 1.957 - 1TET H6 31 0.910 2.492 1.802 - 1TET H7 32 1.132 2.471 1.733 - 1TET H8 33 1.365 2.405 1.686 - 1TET H9 34 1.366 2.426 2.244 - 1TET H10 35 1.477 2.324 2.448 - 1TET H11 36 1.604 2.120 2.426 - 1TET H12 37 1.521 2.104 2.011 - 1TET H13 38 1.744 1.990 2.303 - 1TET H14 39 1.706 1.951 2.009 - 1TET H15 40 1.521 1.874 2.307 - 1TET H16 41 1.661 1.774 2.240 - 1TET H17 42 1.527 1.846 2.138 - 1TET H18 43 1.627 2.450 2.005 - 1TET H19 44 1.856 2.466 1.915 - 2TET C23 45 1.899 1.979 2.092 - 2TET O3 46 1.955 1.977 2.203 - 2TET C24 47 1.964 1.965 1.967 - 2TET C25 48 1.919 2.036 1.853 - 2TET C26 49 1.983 2.029 1.731 - 2TET C27 50 2.100 1.946 1.712 - 2TET C28 51 2.159 1.948 1.581 - 2TET C29 52 2.295 1.983 1.559 - 2TET C30 53 2.343 1.992 1.429 - 2TET C31 54 2.259 1.968 1.317 - 2TET O4 55 2.296 1.963 1.189 - 2TET C32 56 2.419 2.025 1.145 - 2TET C33 57 2.126 1.935 1.338 - 2TET C34 58 2.083 1.922 1.467 - 2TET C35 59 2.392 2.019 1.667 - 2TET C36 60 2.517 1.964 1.670 - 2TET C37 61 2.619 2.013 1.757 - 2TET C38 62 2.592 2.117 1.841 - 2TET C39 63 2.467 2.176 1.839 - 2TET C40 64 2.365 2.128 1.749 - 2TET C41 65 2.434 2.295 1.921 - 2TET N2 66 2.299 2.276 1.986 - 2TET C42 67 2.431 2.416 1.833 - 2TET C43 68 2.145 1.874 1.830 - 2TET C44 69 2.083 1.883 1.953 - 2TET H20 70 1.822 2.084 1.866 - 2TET H21 71 1.937 2.075 1.645 - 2TET H22 72 2.450 2.001 1.416 - 2TET H23 73 2.506 2.002 1.206 - 2TET H24 74 2.402 2.134 1.149 - 2TET H25 75 2.442 1.987 1.045 - 2TET H26 76 2.063 1.915 1.251 - 2TET H27 77 1.978 1.909 1.489 - 2TET H28 78 2.547 1.887 1.600 - 2TET H29 79 2.720 1.974 1.761 - 2TET H30 80 2.674 2.155 1.901 - 2TET H31 81 2.271 2.180 1.736 - 2TET H32 82 2.513 2.309 1.994 - 2TET H33 83 2.216 2.292 1.928 - 2TET H34 84 2.469 2.506 1.882 - 2TET H35 85 2.331 2.427 1.790 - 2TET H36 86 2.496 2.390 1.748 - 2TET H37 87 2.236 1.816 1.824 - 2TET H38 88 2.130 1.837 2.039 - 3TET C45 89 2.283 2.273 2.122 - 3TET O5 90 2.389 2.274 2.189 - 3TET C46 91 2.160 2.329 2.185 - 3TET C47 92 2.037 2.315 2.129 - 3TET C48 93 1.922 2.369 2.195 - 3TET C49 94 1.928 2.442 2.312 - 3TET C50 95 1.802 2.493 2.376 - 3TET C51 96 1.772 2.467 2.514 - 3TET C52 97 1.652 2.525 2.567 - 3TET C53 98 1.565 2.590 2.482 - 3TET O6 99 1.441 2.645 2.514 - 3TET C54 100 1.423 2.685 2.651 - 3TET C55 101 1.590 2.596 2.343 - 3TET C56 102 1.711 2.553 2.291 - 3TET C57 103 1.846 2.376 2.608 - 3TET C58 104 1.866 2.425 2.732 - 3TET C59 105 1.925 2.342 2.833 - 3TET C60 106 1.965 2.217 2.800 - 3TET C61 107 1.946 2.161 2.671 - 3TET C62 108 1.885 2.240 2.576 - 3TET C63 109 1.990 2.019 2.646 - 3TET N3 110 2.085 2.007 2.535 - 3TET C64 111 1.866 1.936 2.619 - 3TET C65 112 2.057 2.458 2.374 - 3TET C66 113 2.167 2.395 2.316 - 3TET H39 114 2.019 2.260 2.037 - 3TET H40 115 1.828 2.368 2.142 - 3TET H41 116 1.625 2.518 2.672 - 3TET H42 117 1.406 2.602 2.721 - 3TET H43 118 1.347 2.762 2.664 - 3TET H44 119 1.517 2.728 2.684 - 3TET H45 120 1.510 2.641 2.285 - 3TET H46 121 1.732 2.572 2.186 - 3TET H47 122 1.836 2.525 2.762 - 3TET H48 123 1.955 2.379 2.930 - 3TET H49 124 2.015 2.164 2.879 - 3TET H50 125 1.874 2.205 2.474 - 3TET H51 126 2.023 1.975 2.740 - 3TET H52 127 2.070 2.060 2.448 - 3TET H53 128 1.889 1.829 2.614 - 3TET H54 129 1.823 1.965 2.522 - 3TET H55 130 1.788 1.943 2.696 - 3TET H56 131 2.072 2.507 2.469 - 3TET H57 132 2.268 2.406 2.357 - 4TET C67 133 2.218 1.968 2.547 - 4TET O7 134 2.260 1.944 2.653 - 4TET C68 135 2.307 1.937 2.432 - 4TET C69 136 2.279 1.982 2.303 - 4TET C70 137 2.354 1.937 2.193 - 4TET C71 138 2.458 1.845 2.211 - 4TET C72 139 2.533 1.801 2.089 - 4TET C73 140 2.674 1.828 2.068 - 4TET C74 141 2.734 1.772 1.957 - 4TET C75 142 2.663 1.696 1.860 - 4TET O8 143 2.739 1.647 1.747 - 4TET C76 144 2.688 1.535 1.679 - 4TET C77 145 2.526 1.670 1.886 - 4TET C78 146 2.462 1.725 1.997 - 4TET C79 147 2.756 1.916 2.152 - 4TET C80 148 2.882 1.872 2.190 - 4TET C81 149 2.972 1.956 2.265 - 4TET C82 150 2.924 2.079 2.311 - 4TET C83 151 2.796 2.130 2.269 - 4TET C84 152 2.711 2.041 2.198 - 4TET C85 153 2.739 2.263 2.309 - 4TET N4 154 2.606 2.252 2.377 - 4TET C86 155 2.725 2.358 2.197 - 4TET C87 156 2.482 1.795 2.341 - 4TET C88 157 2.415 1.846 2.450 - 4TET H58 158 2.206 2.063 2.296 - 4TET H59 159 2.343 1.984 2.096 - 4TET H60 160 2.841 1.791 1.948 - 4TET H61 161 2.670 1.448 1.743 - 4TET H62 162 2.751 1.501 1.596 - 4TET H63 163 2.592 1.569 1.637 - 4TET H64 164 2.465 1.612 1.818 - 4TET H65 165 2.359 1.701 2.018 - 4TET H66 166 2.920 1.777 2.158 - 4TET H67 167 3.071 1.914 2.283 - 4TET H68 168 2.991 2.139 2.372 - 4TET H69 169 2.613 2.074 2.165 - 4TET H70 170 2.809 2.308 2.380 - 4TET H71 171 2.523 2.253 2.319 - 4TET H72 172 2.709 2.300 2.106 - 4TET H73 173 2.820 2.412 2.189 - 4TET H74 174 2.644 2.431 2.207 - 4TET H75 175 2.558 1.722 2.365 - 4TET H76 176 2.430 1.805 2.550 - 5CAP C89 177 2.100 2.319 1.508 - 5CAP O9 178 1.967 2.352 1.551 - 5CAP H77 179 2.162 2.385 1.569 - 5CAP H78 180 2.124 2.341 1.404 - 5CAP H79 181 2.125 2.216 1.531 - 6CAP C90 182 2.796 2.286 2.799 - 6CAP C91 183 2.672 2.334 2.734 - 6CAP C92 184 2.668 2.486 2.750 - 6CAP C93 185 2.551 2.265 2.801 - 6CAP O10 186 2.692 2.299 2.598 - 6CAP C94 187 2.586 2.292 2.512 - 6CAP O11 188 2.474 2.330 2.526 - 6CAP H80 189 2.794 2.310 2.906 - 6CAP H81 190 2.884 2.332 2.751 - 6CAP H82 191 2.811 2.177 2.798 - 6CAP H83 192 2.689 2.516 2.853 - 6CAP H84 193 2.566 2.519 2.726 - 6CAP H85 194 2.742 2.532 2.684 - 6CAP H86 195 2.455 2.314 2.780 - 6CAP H87 196 2.540 2.162 2.768 - 6CAP H88 197 2.569 2.260 2.908 - 4.32230 4.32230 4.32230 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2000.0 - 197 - 1TET C1 1 1.918 2.335 1.676 - 1TET O1 2 2.010 2.347 1.759 - 1TET C2 3 1.781 2.348 1.725 - 1TET C3 4 1.670 2.306 1.650 - 1TET C4 5 1.542 2.330 1.691 - 1TET C5 6 1.516 2.381 1.820 - 1TET C6 7 1.377 2.391 1.864 - 1TET C7 8 1.338 2.364 1.998 - 1TET C8 9 1.202 2.384 2.039 - 1TET C9 10 1.108 2.423 1.948 - 1TET O2 11 0.976 2.441 1.980 - 1TET C10 12 0.939 2.420 2.118 - 1TET C11 13 1.148 2.449 1.817 - 1TET C12 14 1.279 2.443 1.777 - 1TET C13 15 1.434 2.316 2.095 - 1TET C14 16 1.466 2.397 2.206 - 1TET C15 17 1.544 2.347 2.302 - 1TET C16 18 1.600 2.214 2.296 - 1TET C17 19 1.579 2.135 2.187 - 1TET C18 20 1.501 2.187 2.081 - 1TET C19 21 1.635 1.995 2.178 - 1TET N1 22 1.744 2.013 2.080 - 1TET C20 23 1.544 1.885 2.128 - 1TET C21 24 1.623 2.421 1.894 - 1TET C22 25 1.754 2.405 1.848 - 1TET H1 26 1.686 2.256 1.555 - 1TET H2 27 1.463 2.314 1.618 - 1TET H3 28 1.179 2.361 2.143 - 1TET H4 29 0.831 2.442 2.124 - 1TET H5 30 0.983 2.495 2.184 - 1TET H6 31 0.956 2.315 2.142 - 1TET H7 32 1.079 2.486 1.742 - 1TET H8 33 1.297 2.449 1.670 - 1TET H9 34 1.409 2.488 2.224 - 1TET H10 35 1.553 2.396 2.399 - 1TET H11 36 1.657 2.164 2.374 - 1TET H12 37 1.487 2.132 1.989 - 1TET H13 38 1.667 1.967 2.280 - 1TET H14 39 1.727 2.088 2.012 - 1TET H15 40 1.460 1.877 2.197 - 1TET H16 41 1.601 1.792 2.115 - 1TET H17 42 1.508 1.917 2.029 - 1TET H18 43 1.610 2.480 1.983 - 1TET H19 44 1.841 2.448 1.899 - 2TET C23 45 1.865 1.946 2.070 - 2TET O3 46 1.875 1.855 2.145 - 2TET C24 47 1.953 1.957 1.953 - 2TET C25 48 1.911 2.021 1.838 - 2TET C26 49 1.980 2.009 1.717 - 2TET C27 50 2.098 1.935 1.710 - 2TET C28 51 2.164 1.918 1.582 - 2TET C29 52 2.303 1.932 1.571 - 2TET C30 53 2.368 1.894 1.454 - 2TET C31 54 2.293 1.841 1.343 - 2TET O4 55 2.368 1.805 1.229 - 2TET C32 56 2.310 1.798 1.099 - 2TET C33 57 2.155 1.829 1.358 - 2TET C34 58 2.088 1.867 1.475 - 2TET C35 59 2.387 1.995 1.670 - 2TET C36 60 2.510 1.936 1.709 - 2TET C37 61 2.596 2.005 1.793 - 2TET C38 62 2.561 2.125 1.849 - 2TET C39 63 2.438 2.180 1.821 - 2TET C40 64 2.353 2.118 1.725 - 2TET C41 65 2.399 2.316 1.887 - 2TET N2 66 2.279 2.313 1.964 - 2TET C42 67 2.378 2.417 1.774 - 2TET C43 68 2.149 1.894 1.827 - 2TET C44 69 2.082 1.902 1.949 - 2TET H20 70 1.820 2.079 1.845 - 2TET H21 71 1.939 2.059 1.629 - 2TET H22 72 2.475 1.910 1.447 - 2TET H23 73 2.382 1.754 1.028 - 2TET H24 74 2.276 1.897 1.067 - 2TET H25 75 2.227 1.728 1.103 - 2TET H26 76 2.093 1.777 1.286 - 2TET H27 77 1.981 1.856 1.490 - 2TET H28 78 2.545 1.845 1.660 - 2TET H29 79 2.693 1.967 1.825 - 2TET H30 80 2.628 2.175 1.918 - 2TET H31 81 2.259 2.163 1.694 - 2TET H32 82 2.480 2.350 1.953 - 2TET H33 83 2.197 2.355 1.921 - 2TET H34 84 2.302 2.381 1.705 - 2TET H35 85 2.472 2.439 1.722 - 2TET H36 86 2.351 2.515 1.815 - 2TET H37 87 2.247 1.850 1.838 - 2TET H38 88 2.118 1.856 2.040 - 3TET C45 89 2.277 2.295 2.097 - 3TET O5 90 2.381 2.261 2.158 - 3TET C46 91 2.161 2.342 2.169 - 3TET C47 92 2.031 2.341 2.116 - 3TET C48 93 1.932 2.407 2.187 - 3TET C49 94 1.957 2.467 2.309 - 3TET C50 95 1.849 2.537 2.387 - 3TET C51 96 1.819 2.509 2.527 - 3TET C52 97 1.716 2.576 2.590 - 3TET C53 98 1.642 2.676 2.523 - 3TET O6 99 1.540 2.753 2.575 - 3TET C54 100 1.514 2.733 2.714 - 3TET C55 101 1.669 2.703 2.389 - 3TET C56 102 1.773 2.634 2.325 - 3TET C57 103 1.900 2.412 2.611 - 3TET C58 104 1.948 2.446 2.742 - 3TET C59 105 2.024 2.355 2.816 - 3TET C60 106 2.048 2.226 2.766 - 3TET C61 107 2.006 2.195 2.635 - 3TET C62 108 1.936 2.286 2.561 - 3TET C63 109 2.027 2.052 2.591 - 3TET N3 110 2.142 2.039 2.504 - 3TET C64 111 1.905 1.994 2.520 - 3TET C65 112 2.084 2.471 2.360 - 3TET C66 113 2.186 2.408 2.290 - 3TET H39 114 2.008 2.299 2.018 - 3TET H40 115 1.830 2.400 2.153 - 3TET H41 116 1.690 2.559 2.694 - 3TET H42 117 1.484 2.629 2.726 - 3TET H43 118 1.429 2.793 2.748 - 3TET H44 119 1.601 2.754 2.777 - 3TET H45 120 1.616 2.779 2.332 - 3TET H46 121 1.784 2.648 2.218 - 3TET H47 122 1.922 2.545 2.780 - 3TET H48 123 2.064 2.387 2.912 - 3TET H49 124 2.089 2.146 2.826 - 3TET H50 125 1.904 2.247 2.465 - 3TET H51 126 2.036 1.990 2.681 - 3TET H52 127 2.165 2.117 2.444 - 3TET H53 128 1.906 2.013 2.412 - 3TET H54 129 1.805 2.023 2.554 - 3TET H55 130 1.906 1.886 2.537 - 3TET H56 131 2.109 2.517 2.456 - 3TET H57 132 2.283 2.407 2.340 - 4TET C67 133 2.230 1.929 2.507 - 4TET O7 134 2.218 1.840 2.592 - 4TET C68 135 2.337 1.923 2.409 - 4TET C69 136 2.309 1.963 2.276 - 4TET C70 137 2.405 1.934 2.176 - 4TET C71 138 2.516 1.859 2.206 - 4TET C72 139 2.609 1.824 2.100 - 4TET C73 140 2.738 1.878 2.099 - 4TET C74 141 2.822 1.826 2.001 - 4TET C75 142 2.785 1.727 1.908 - 4TET O8 143 2.872 1.671 1.819 - 4TET C76 144 2.827 1.633 1.685 - 4TET C77 145 2.654 1.676 1.919 - 4TET C78 146 2.559 1.729 2.009 - 4TET C79 147 2.795 1.967 2.195 - 4TET C80 148 2.915 1.929 2.263 - 4TET C81 149 2.958 2.016 2.363 - 4TET C82 150 2.888 2.132 2.401 - 4TET C83 151 2.777 2.175 2.329 - 4TET C84 152 2.740 2.087 2.223 - 4TET C85 153 2.712 2.307 2.356 - 4TET N4 154 2.568 2.291 2.369 - 4TET C86 155 2.750 2.404 2.243 - 4TET C87 156 2.549 1.836 2.337 - 4TET C88 157 2.461 1.866 2.439 - 4TET H58 158 2.213 2.008 2.253 - 4TET H59 159 2.370 1.965 2.078 - 4TET H60 160 2.924 1.864 1.998 - 4TET H61 161 2.908 1.627 1.612 - 4TET H62 162 2.749 1.698 1.644 - 4TET H63 163 2.801 1.527 1.681 - 4TET H64 164 2.627 1.590 1.859 - 4TET H65 165 2.456 1.696 2.008 - 4TET H66 166 2.974 1.842 2.240 - 4TET H67 167 3.045 2.000 2.427 - 4TET H68 168 2.920 2.189 2.487 - 4TET H69 169 2.652 2.115 2.166 - 4TET H70 170 2.755 2.348 2.448 - 4TET H71 171 2.517 2.259 2.286 - 4TET H72 172 2.749 2.350 2.148 - 4TET H73 173 2.851 2.442 2.264 - 4TET H74 174 2.682 2.490 2.243 - 4TET H75 175 2.644 1.791 2.361 - 4TET H76 176 2.491 1.848 2.542 - 5CAP C89 177 2.070 2.300 1.505 - 5CAP O9 178 1.939 2.337 1.541 - 5CAP H77 179 2.089 2.196 1.529 - 5CAP H78 180 2.147 2.363 1.552 - 5CAP H79 181 2.083 2.312 1.396 - 6CAP C90 182 2.635 2.269 2.820 - 6CAP C91 183 2.523 2.228 2.726 - 6CAP C92 184 2.390 2.294 2.769 - 6CAP C93 185 2.506 2.072 2.734 - 6CAP O10 186 2.575 2.260 2.595 - 6CAP C94 187 2.508 2.251 2.480 - 6CAP O11 188 2.394 2.208 2.467 - 6CAP H80 189 2.728 2.227 2.781 - 6CAP H81 190 2.626 2.244 2.926 - 6CAP H82 191 2.649 2.378 2.816 - 6CAP H83 192 2.350 2.245 2.858 - 6CAP H84 193 2.314 2.285 2.689 - 6CAP H85 194 2.398 2.403 2.782 - 6CAP H86 195 2.596 2.021 2.698 - 6CAP H87 196 2.488 2.041 2.836 - 6CAP H88 197 2.420 2.033 2.678 - 4.30917 4.30917 4.30917 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2200.0 - 197 - 1TET C1 1 1.789 2.448 1.705 - 1TET O1 2 1.871 2.502 1.775 - 1TET C2 3 1.665 2.408 1.762 - 1TET C3 4 1.581 2.318 1.692 - 1TET C4 5 1.465 2.278 1.759 - 1TET C5 6 1.416 2.330 1.875 - 1TET C6 7 1.287 2.290 1.926 - 1TET C7 8 1.263 2.264 2.065 - 1TET C8 9 1.131 2.246 2.110 - 1TET C9 10 1.023 2.239 2.019 - 1TET O2 11 0.906 2.223 2.075 - 1TET C10 12 0.783 2.240 2.005 - 1TET C11 13 1.054 2.249 1.883 - 1TET C12 14 1.181 2.272 1.835 - 1TET C13 15 1.378 2.251 2.158 - 1TET C14 16 1.374 2.334 2.269 - 1TET C15 17 1.480 2.330 2.359 - 1TET C16 18 1.582 2.238 2.353 - 1TET C17 19 1.590 2.158 2.237 - 1TET C18 20 1.486 2.168 2.138 - 1TET C19 21 1.693 2.051 2.230 - 1TET N1 22 1.771 2.067 2.109 - 1TET C20 23 1.637 1.908 2.227 - 1TET C21 24 1.496 2.430 1.941 - 1TET C22 25 1.619 2.465 1.880 - 1TET H1 26 1.610 2.268 1.599 - 1TET H2 27 1.404 2.200 1.714 - 1TET H3 28 1.097 2.221 2.210 - 1TET H4 29 0.768 2.312 1.923 - 1TET H5 30 0.711 2.264 2.083 - 1TET H6 31 0.770 2.142 1.961 - 1TET H7 32 0.974 2.228 1.812 - 1TET H8 33 1.203 2.276 1.729 - 1TET H9 34 1.290 2.402 2.282 - 1TET H10 35 1.475 2.393 2.448 - 1TET H11 36 1.657 2.224 2.431 - 1TET H12 37 1.485 2.101 2.052 - 1TET H13 38 1.759 2.065 2.315 - 1TET H14 39 1.719 2.090 2.025 - 1TET H15 40 1.589 1.894 2.129 - 1TET H16 41 1.564 1.897 2.307 - 1TET H17 42 1.719 1.839 2.251 - 1TET H18 43 1.464 2.475 2.033 - 1TET H19 44 1.680 2.541 1.928 - 2TET C23 45 1.899 2.019 2.088 - 2TET O3 46 1.953 1.956 2.179 - 2TET C24 47 1.969 2.041 1.959 - 2TET C25 48 1.928 2.145 1.876 - 2TET C26 49 1.982 2.153 1.744 - 2TET C27 50 2.070 2.054 1.695 - 2TET C28 51 2.124 2.065 1.559 - 2TET C29 52 2.256 2.043 1.520 - 2TET C30 53 2.290 2.058 1.384 - 2TET C31 54 2.196 2.090 1.284 - 2TET O4 55 2.242 2.097 1.153 - 2TET C32 56 2.144 2.078 1.050 - 2TET C33 57 2.061 2.105 1.322 - 2TET C34 58 2.026 2.094 1.460 - 2TET C35 59 2.374 2.012 1.604 - 2TET C36 60 2.461 1.905 1.578 - 2TET C37 61 2.574 1.884 1.656 - 2TET C38 62 2.606 1.968 1.762 - 2TET C39 63 2.514 2.071 1.797 - 2TET C40 64 2.403 2.094 1.717 - 2TET C41 65 2.552 2.165 1.913 - 2TET N2 66 2.431 2.200 1.979 - 2TET C42 67 2.628 2.278 1.864 - 2TET C43 68 2.117 1.957 1.784 - 2TET C44 69 2.068 1.952 1.911 - 2TET H20 70 1.867 2.223 1.918 - 2TET H21 71 1.959 2.241 1.685 - 2TET H22 72 2.394 2.049 1.355 - 2TET H23 73 2.195 2.075 0.954 - 2TET H24 74 2.082 2.169 1.047 - 2TET H25 75 2.088 1.985 1.064 - 2TET H26 76 1.983 2.123 1.249 - 2TET H27 77 1.922 2.104 1.491 - 2TET H28 78 2.446 1.845 1.489 - 2TET H29 79 2.646 1.808 1.630 - 2TET H30 80 2.697 1.960 1.821 - 2TET H31 81 2.333 2.173 1.742 - 2TET H32 82 2.609 2.107 1.986 - 2TET H33 83 2.344 2.185 1.929 - 2TET H34 84 2.568 2.336 1.794 - 2TET H35 85 2.715 2.244 1.809 - 2TET H36 86 2.663 2.344 1.944 - 2TET H37 87 2.198 1.886 1.765 - 2TET H38 88 2.100 1.877 1.982 - 3TET C45 89 2.423 2.263 2.108 - 3TET O5 90 2.526 2.277 2.170 - 3TET C46 91 2.299 2.330 2.153 - 3TET C47 92 2.179 2.307 2.085 - 3TET C48 93 2.060 2.372 2.128 - 3TET C49 94 2.052 2.447 2.247 - 3TET C50 95 1.928 2.513 2.282 - 3TET C51 96 1.872 2.505 2.415 - 3TET C52 97 1.754 2.568 2.447 - 3TET C53 98 1.674 2.643 2.352 - 3TET O6 99 1.560 2.694 2.403 - 3TET C54 100 1.465 2.751 2.314 - 3TET C55 101 1.730 2.645 2.223 - 3TET C56 102 1.848 2.583 2.185 - 3TET C57 103 1.941 2.445 2.524 - 3TET C58 104 1.976 2.526 2.637 - 3TET C59 105 2.035 2.465 2.749 - 3TET C60 106 2.062 2.326 2.739 - 3TET C61 107 2.025 2.244 2.631 - 3TET C62 108 1.962 2.307 2.524 - 3TET C63 109 2.050 2.092 2.639 - 3TET N3 110 2.142 2.058 2.533 - 3TET C64 111 1.917 2.030 2.630 - 3TET C65 112 2.173 2.456 2.321 - 3TET C66 113 2.288 2.399 2.273 - 3TET H39 114 2.170 2.248 1.995 - 3TET H40 115 1.973 2.344 2.069 - 3TET H41 116 1.714 2.561 2.547 - 3TET H42 117 1.511 2.834 2.260 - 3TET H43 118 1.389 2.789 2.383 - 3TET H44 119 1.422 2.679 2.243 - 3TET H45 120 1.683 2.707 2.147 - 3TET H46 121 1.881 2.579 2.081 - 3TET H47 122 1.959 2.633 2.631 - 3TET H48 123 2.067 2.517 2.839 - 3TET H49 124 2.111 2.279 2.823 - 3TET H50 125 1.922 2.256 2.438 - 3TET H51 126 2.091 2.069 2.737 - 3TET H52 127 2.168 2.132 2.469 - 3TET H53 128 1.887 2.003 2.527 - 3TET H54 129 1.845 2.094 2.682 - 3TET H55 130 1.920 1.938 2.689 - 3TET H56 131 2.178 2.515 2.412 - 3TET H57 132 2.376 2.416 2.335 - 4TET C67 133 2.237 1.961 2.537 - 4TET O7 134 2.250 1.894 2.636 - 4TET C68 135 2.317 1.917 2.425 - 4TET C69 136 2.285 1.950 2.295 - 4TET C70 137 2.368 1.912 2.185 - 4TET C71 138 2.478 1.831 2.214 - 4TET C72 139 2.570 1.788 2.104 - 4TET C73 140 2.714 1.800 2.110 - 4TET C74 141 2.802 1.747 2.019 - 4TET C75 142 2.755 1.658 1.923 - 4TET O8 143 2.823 1.596 1.817 - 4TET C76 144 2.966 1.590 1.830 - 4TET C77 145 2.618 1.644 1.914 - 4TET C78 146 2.523 1.705 2.000 - 4TET C79 147 2.778 1.872 2.219 - 4TET C80 148 2.891 1.816 2.281 - 4TET C81 149 2.961 1.866 2.390 - 4TET C82 150 2.917 1.992 2.435 - 4TET C83 151 2.815 2.057 2.367 - 4TET C84 152 2.740 1.997 2.267 - 4TET C85 153 2.783 2.190 2.424 - 4TET N4 154 2.641 2.211 2.428 - 4TET C86 155 2.843 2.305 2.338 - 4TET C87 156 2.509 1.788 2.343 - 4TET C88 157 2.431 1.836 2.445 - 4TET H58 158 2.202 2.017 2.273 - 4TET H59 159 2.335 1.946 2.088 - 4TET H60 160 2.905 1.775 2.034 - 4TET H61 161 2.991 1.696 1.847 - 4TET H62 162 3.011 1.565 1.734 - 4TET H63 163 2.995 1.514 1.902 - 4TET H64 164 2.588 1.587 1.827 - 4TET H65 165 2.415 1.696 1.993 - 4TET H66 166 2.919 1.718 2.243 - 4TET H67 167 3.037 1.805 2.436 - 4TET H68 168 2.972 2.044 2.513 - 4TET H69 169 2.651 2.042 2.224 - 4TET H70 170 2.824 2.193 2.524 - 4TET H71 171 2.595 2.231 2.338 - 4TET H72 172 2.809 2.399 2.381 - 4TET H73 173 2.807 2.305 2.234 - 4TET H74 174 2.952 2.311 2.330 - 4TET H75 175 2.601 1.732 2.363 - 4TET H76 176 2.450 1.816 2.550 - 5CAP C89 177 1.934 2.477 1.521 - 5CAP O9 178 1.807 2.426 1.568 - 5CAP H77 179 1.942 2.585 1.537 - 5CAP H78 180 1.944 2.442 1.417 - 5CAP H79 181 2.016 2.432 1.576 - 6CAP C90 182 2.636 2.234 2.899 - 6CAP C91 183 2.544 2.268 2.775 - 6CAP C92 184 2.498 2.414 2.795 - 6CAP C93 185 2.426 2.167 2.782 - 6CAP O10 186 2.625 2.245 2.656 - 6CAP C94 187 2.567 2.248 2.538 - 6CAP O11 188 2.454 2.279 2.511 - 6CAP H80 189 2.675 2.132 2.903 - 6CAP H81 190 2.576 2.241 2.990 - 6CAP H82 191 2.716 2.308 2.906 - 6CAP H83 192 2.467 2.437 2.898 - 6CAP H84 193 2.411 2.431 2.729 - 6CAP H85 194 2.572 2.487 2.762 - 6CAP H86 195 2.459 2.067 2.753 - 6CAP H87 196 2.378 2.166 2.881 - 6CAP H88 197 2.350 2.204 2.711 - 4.32103 4.32103 4.32103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2400.0 - 197 - 1TET C1 1 1.950 2.372 1.697 - 1TET O1 2 2.045 2.411 1.767 - 1TET C2 3 1.809 2.362 1.749 - 1TET C3 4 1.702 2.307 1.674 - 1TET C4 5 1.572 2.296 1.733 - 1TET C5 6 1.546 2.351 1.861 - 1TET C6 7 1.406 2.361 1.918 - 1TET C7 8 1.381 2.343 2.058 - 1TET C8 9 1.249 2.372 2.108 - 1TET C9 10 1.152 2.415 2.023 - 1TET O2 11 1.030 2.444 2.079 - 1TET C10 12 0.960 2.550 2.021 - 1TET C11 13 1.182 2.433 1.890 - 1TET C12 14 1.306 2.407 1.830 - 1TET C13 15 1.471 2.290 2.150 - 1TET C14 16 1.498 2.350 2.279 - 1TET C15 17 1.589 2.288 2.370 - 1TET C16 18 1.650 2.169 2.330 - 1TET C17 19 1.623 2.112 2.209 - 1TET C18 20 1.537 2.172 2.114 - 1TET C19 21 1.682 1.977 2.176 - 1TET N1 22 1.758 1.989 2.057 - 1TET C20 23 1.576 1.865 2.157 - 1TET C21 24 1.650 2.402 1.931 - 1TET C22 25 1.776 2.410 1.875 - 1TET H1 26 1.723 2.268 1.575 - 1TET H2 27 1.494 2.250 1.674 - 1TET H3 28 1.221 2.359 2.212 - 1TET H4 29 1.012 2.644 2.037 - 1TET H5 30 0.858 2.555 2.060 - 1TET H6 31 0.930 2.531 1.917 - 1TET H7 32 1.110 2.461 1.815 - 1TET H8 33 1.322 2.427 1.724 - 1TET H9 34 1.447 2.440 2.309 - 1TET H10 35 1.603 2.330 2.470 - 1TET H11 36 1.723 2.120 2.393 - 1TET H12 37 1.521 2.128 2.016 - 1TET H13 38 1.740 1.943 2.262 - 1TET H14 39 1.706 1.970 1.971 - 1TET H15 40 1.506 1.891 2.078 - 1TET H16 41 1.523 1.840 2.250 - 1TET H17 42 1.629 1.772 2.133 - 1TET H18 43 1.642 2.451 2.028 - 1TET H19 44 1.851 2.461 1.934 - 2TET C23 45 1.895 1.978 2.052 - 2TET O3 46 1.955 1.980 2.157 - 2TET C24 47 1.972 1.969 1.928 - 2TET C25 48 1.914 2.015 1.808 - 2TET C26 49 1.985 2.003 1.687 - 2TET C27 50 2.104 1.934 1.686 - 2TET C28 51 2.175 1.920 1.554 - 2TET C29 52 2.314 1.943 1.537 - 2TET C30 53 2.379 1.903 1.415 - 2TET C31 54 2.307 1.836 1.315 - 2TET O4 55 2.377 1.799 1.197 - 2TET C32 56 2.316 1.734 1.088 - 2TET C33 57 2.175 1.813 1.334 - 2TET C34 58 2.108 1.855 1.449 - 2TET C35 59 2.401 2.004 1.643 - 2TET C36 60 2.530 1.964 1.674 - 2TET C37 61 2.604 2.029 1.770 - 2TET C38 62 2.552 2.139 1.835 - 2TET C39 63 2.433 2.187 1.800 - 2TET C40 64 2.357 2.123 1.701 - 2TET C41 65 2.384 2.318 1.865 - 2TET N2 66 2.260 2.297 1.936 - 2TET C42 67 2.373 2.431 1.765 - 2TET C43 68 2.167 1.887 1.804 - 2TET C44 69 2.096 1.905 1.924 - 2TET H20 70 1.814 2.057 1.810 - 2TET H21 71 1.952 2.044 1.592 - 2TET H22 72 2.485 1.921 1.406 - 2TET H23 73 2.236 1.793 1.042 - 2TET H24 74 2.271 1.638 1.115 - 2TET H25 75 2.391 1.723 1.009 - 2TET H26 76 2.109 1.767 1.261 - 2TET H27 77 2.005 1.823 1.458 - 2TET H28 78 2.561 1.871 1.629 - 2TET H29 79 2.702 1.993 1.798 - 2TET H30 80 2.617 2.177 1.912 - 2TET H31 81 2.262 2.162 1.668 - 2TET H32 82 2.460 2.357 1.934 - 2TET H33 83 2.179 2.344 1.897 - 2TET H34 84 2.467 2.456 1.716 - 2TET H35 85 2.332 2.520 1.815 - 2TET H36 86 2.306 2.412 1.680 - 2TET H37 87 2.266 1.844 1.807 - 2TET H38 88 2.134 1.880 2.023 - 3TET C45 89 2.255 2.278 2.073 - 3TET O5 90 2.365 2.244 2.128 - 3TET C46 91 2.154 2.334 2.159 - 3TET C47 92 2.015 2.319 2.126 - 3TET C48 93 1.915 2.378 2.212 - 3TET C49 94 1.951 2.444 2.325 - 3TET C50 95 1.840 2.513 2.402 - 3TET C51 96 1.815 2.491 2.541 - 3TET C52 97 1.709 2.553 2.611 - 3TET C53 98 1.632 2.652 2.545 - 3TET O6 99 1.536 2.723 2.596 - 3TET C54 100 1.525 2.742 2.740 - 3TET C55 101 1.664 2.681 2.414 - 3TET C56 102 1.757 2.609 2.341 - 3TET C57 103 1.907 2.403 2.616 - 3TET C58 104 1.974 2.455 2.725 - 3TET C59 105 2.052 2.371 2.798 - 3TET C60 106 2.069 2.231 2.761 - 3TET C61 107 2.003 2.179 2.648 - 3TET C62 108 1.917 2.269 2.577 - 3TET C63 109 2.021 2.031 2.606 - 3TET N3 110 2.144 2.010 2.542 - 3TET C64 111 1.918 1.967 2.513 - 3TET C65 112 2.086 2.450 2.362 - 3TET C66 113 2.186 2.391 2.283 - 3TET H39 114 1.977 2.269 2.037 - 3TET H40 115 1.808 2.367 2.200 - 3TET H41 116 1.681 2.538 2.714 - 3TET H42 117 1.467 2.833 2.760 - 3TET H43 118 1.627 2.757 2.776 - 3TET H44 119 1.475 2.656 2.786 - 3TET H45 120 1.613 2.760 2.359 - 3TET H46 121 1.783 2.630 2.238 - 3TET H47 122 1.963 2.558 2.756 - 3TET H48 123 2.111 2.417 2.876 - 3TET H49 124 2.134 2.164 2.815 - 3TET H50 125 1.862 2.240 2.487 - 3TET H51 126 2.023 1.973 2.699 - 3TET H52 127 2.182 2.089 2.490 - 3TET H53 128 1.926 1.858 2.519 - 3TET H54 129 1.941 1.992 2.409 - 3TET H55 130 1.818 2.000 2.542 - 3TET H56 131 2.128 2.504 2.447 - 3TET H57 132 2.285 2.410 2.323 - 4TET C67 133 2.204 1.892 2.518 - 4TET O7 134 2.176 1.798 2.595 - 4TET C68 135 2.292 1.867 2.399 - 4TET C69 136 2.306 1.956 2.290 - 4TET C70 137 2.390 1.920 2.179 - 4TET C71 138 2.477 1.814 2.190 - 4TET C72 139 2.565 1.780 2.083 - 4TET C73 140 2.699 1.823 2.087 - 4TET C74 141 2.785 1.786 1.982 - 4TET C75 142 2.741 1.709 1.876 - 4TET O8 143 2.811 1.663 1.768 - 4TET C76 144 2.927 1.742 1.724 - 4TET C77 145 2.608 1.669 1.876 - 4TET C78 146 2.522 1.706 1.975 - 4TET C79 147 2.755 1.917 2.191 - 4TET C80 148 2.878 1.892 2.253 - 4TET C81 149 2.929 1.976 2.356 - 4TET C82 150 2.857 2.093 2.383 - 4TET C83 151 2.745 2.132 2.312 - 4TET C84 152 2.700 2.044 2.214 - 4TET C85 153 2.670 2.256 2.349 - 4TET N4 154 2.524 2.239 2.369 - 4TET C86 155 2.693 2.365 2.240 - 4TET C87 156 2.465 1.722 2.301 - 4TET C88 157 2.370 1.749 2.396 - 4TET H58 158 2.254 2.052 2.287 - 4TET H59 159 2.378 1.982 2.090 - 4TET H60 160 2.891 1.809 1.984 - 4TET H61 161 3.025 1.718 1.768 - 4TET H62 162 2.911 1.848 1.739 - 4TET H63 163 2.935 1.724 1.616 - 4TET H64 164 2.575 1.614 1.788 - 4TET H65 165 2.418 1.672 1.977 - 4TET H66 166 2.938 1.805 2.224 - 4TET H67 167 3.009 1.950 2.425 - 4TET H68 168 2.879 2.153 2.470 - 4TET H69 169 2.611 2.080 2.163 - 4TET H70 170 2.714 2.297 2.440 - 4TET H71 171 2.468 2.214 2.288 - 4TET H72 172 2.659 2.332 2.141 - 4TET H73 173 2.801 2.374 2.227 - 4TET H74 174 2.639 2.458 2.257 - 4TET H75 175 2.531 1.637 2.304 - 4TET H76 176 2.363 1.681 2.481 - 5CAP C89 177 2.074 2.383 1.495 - 5CAP O9 178 1.967 2.323 1.572 - 5CAP H77 179 2.164 2.324 1.514 - 5CAP H78 180 2.095 2.484 1.526 - 5CAP H79 181 2.042 2.383 1.390 - 6CAP C90 182 2.605 2.369 2.805 - 6CAP C91 183 2.487 2.312 2.722 - 6CAP C92 184 2.383 2.429 2.700 - 6CAP C93 185 2.418 2.200 2.801 - 6CAP O10 186 2.550 2.270 2.600 - 6CAP C94 187 2.471 2.229 2.496 - 6CAP O11 188 2.351 2.199 2.497 - 6CAP H80 189 2.564 2.408 2.899 - 6CAP H81 190 2.660 2.446 2.751 - 6CAP H82 191 2.671 2.284 2.825 - 6CAP H83 192 2.285 2.397 2.662 - 6CAP H84 193 2.423 2.503 2.633 - 6CAP H85 194 2.369 2.471 2.801 - 6CAP H86 195 2.385 2.223 2.904 - 6CAP H87 196 2.329 2.163 2.750 - 6CAP H88 197 2.486 2.115 2.811 - 4.31657 4.31657 4.31657 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2600.0 - 197 - 1TET C1 1 1.675 2.021 1.632 - 1TET O1 2 1.751 2.112 1.598 - 1TET C2 3 1.572 2.047 1.724 - 1TET C3 4 1.471 1.953 1.763 - 1TET C4 5 1.360 1.989 1.841 - 1TET C5 6 1.350 2.121 1.878 - 1TET C6 7 1.246 2.163 1.972 - 1TET C7 8 1.280 2.215 2.101 - 1TET C8 9 1.176 2.249 2.186 - 1TET C9 10 1.045 2.237 2.149 - 1TET O2 11 0.954 2.260 2.243 - 1TET C10 12 0.856 2.361 2.204 - 1TET C11 13 1.007 2.191 2.022 - 1TET C12 14 1.112 2.154 1.937 - 1TET C13 15 1.415 2.244 2.150 - 1TET C14 16 1.448 2.358 2.218 - 1TET C15 17 1.582 2.391 2.262 - 1TET C16 18 1.673 2.283 2.255 - 1TET C17 19 1.643 2.160 2.198 - 1TET C18 20 1.515 2.142 2.145 - 1TET C19 21 1.756 2.058 2.182 - 1TET N1 22 1.826 2.090 2.061 - 1TET C20 23 1.699 1.911 2.179 - 1TET C21 24 1.444 2.218 1.841 - 1TET C22 25 1.554 2.183 1.769 - 1TET H1 26 1.480 1.850 1.728 - 1TET H2 27 1.290 1.911 1.869 - 1TET H3 28 1.187 2.279 2.290 - 1TET H4 29 0.889 2.423 2.119 - 1TET H5 30 0.838 2.436 2.283 - 1TET H6 31 0.760 2.316 2.178 - 1TET H7 32 0.906 2.195 1.982 - 1TET H8 33 1.077 2.115 1.842 - 1TET H9 34 1.374 2.436 2.227 - 1TET H10 35 1.614 2.492 2.289 - 1TET H11 36 1.773 2.294 2.300 - 1TET H12 37 1.487 2.051 2.095 - 1TET H13 38 1.824 2.065 2.268 - 1TET H14 39 1.773 2.113 1.978 - 1TET H15 40 1.783 1.844 2.198 - 1TET H16 41 1.663 1.893 2.077 - 1TET H17 42 1.616 1.899 2.248 - 1TET H18 43 1.435 2.323 1.870 - 1TET H19 44 1.617 2.267 1.743 - 2TET C23 45 1.951 2.040 2.027 - 2TET O3 46 2.007 1.965 2.105 - 2TET C24 47 2.004 2.075 1.899 - 2TET C25 48 1.960 2.182 1.824 - 2TET C26 49 2.019 2.207 1.696 - 2TET C27 50 2.116 2.124 1.635 - 2TET C28 51 2.175 2.151 1.508 - 2TET C29 52 2.317 2.152 1.488 - 2TET C30 53 2.372 2.189 1.362 - 2TET C31 54 2.288 2.225 1.259 - 2TET O4 55 2.331 2.264 1.134 - 2TET C32 56 2.400 2.393 1.150 - 2TET C33 57 2.152 2.217 1.274 - 2TET C34 58 2.096 2.191 1.401 - 2TET C35 59 2.421 2.114 1.585 - 2TET C36 60 2.501 2.004 1.561 - 2TET C37 61 2.593 1.955 1.654 - 2TET C38 62 2.623 2.022 1.769 - 2TET C39 63 2.547 2.135 1.801 - 2TET C40 64 2.450 2.182 1.705 - 2TET C41 65 2.570 2.206 1.932 - 2TET N2 66 2.441 2.243 2.000 - 2TET C42 67 2.651 2.338 1.916 - 2TET C43 68 2.152 2.012 1.710 - 2TET C44 69 2.103 1.991 1.839 - 2TET H20 70 1.882 2.251 1.853 - 2TET H21 71 1.984 2.294 1.643 - 2TET H22 72 2.478 2.182 1.345 - 2TET H23 73 2.455 2.420 1.060 - 2TET H24 74 2.472 2.398 1.233 - 2TET H25 75 2.323 2.466 1.172 - 2TET H26 76 2.079 2.245 1.200 - 2TET H27 77 1.990 2.189 1.427 - 2TET H28 78 2.490 1.941 1.473 - 2TET H29 79 2.636 1.858 1.629 - 2TET H30 80 2.698 1.985 1.837 - 2TET H31 81 2.397 2.274 1.727 - 2TET H32 82 2.629 2.143 1.998 - 2TET H33 83 2.367 2.257 1.931 - 2TET H34 84 2.744 2.311 1.867 - 2TET H35 85 2.671 2.378 2.016 - 2TET H36 86 2.605 2.409 1.846 - 2TET H37 87 2.236 1.952 1.674 - 2TET H38 88 2.133 1.898 1.886 - 3TET C45 89 2.429 2.282 2.129 - 3TET O5 90 2.533 2.279 2.193 - 3TET C46 91 2.305 2.339 2.181 - 3TET C47 92 2.189 2.338 2.098 - 3TET C48 93 2.071 2.396 2.140 - 3TET C49 94 2.070 2.468 2.262 - 3TET C50 95 1.948 2.543 2.293 - 3TET C51 96 1.892 2.561 2.424 - 3TET C52 97 1.789 2.656 2.446 - 3TET C53 98 1.732 2.734 2.342 - 3TET O6 99 1.634 2.824 2.369 - 3TET C54 100 1.651 2.954 2.312 - 3TET C55 101 1.790 2.714 2.215 - 3TET C56 102 1.890 2.620 2.190 - 3TET C57 103 1.929 2.485 2.548 - 3TET C58 104 1.958 2.545 2.665 - 3TET C59 105 1.991 2.471 2.778 - 3TET C60 106 2.018 2.338 2.774 - 3TET C61 107 1.995 2.269 2.651 - 3TET C62 108 1.949 2.347 2.539 - 3TET C63 109 2.005 2.122 2.629 - 3TET N3 110 2.087 2.088 2.512 - 3TET C64 111 1.871 2.051 2.619 - 3TET C65 112 2.183 2.459 2.344 - 3TET C66 113 2.302 2.400 2.301 - 3TET H39 114 2.194 2.289 2.002 - 3TET H40 115 1.981 2.393 2.080 - 3TET H41 116 1.752 2.670 2.547 - 3TET H42 117 1.568 2.974 2.243 - 3TET H43 118 1.750 2.967 2.268 - 3TET H44 119 1.643 3.026 2.394 - 3TET H45 120 1.763 2.781 2.134 - 3TET H46 121 1.918 2.606 2.087 - 3TET H47 122 1.958 2.653 2.674 - 3TET H48 123 2.009 2.522 2.872 - 3TET H49 124 2.053 2.285 2.863 - 3TET H50 125 1.927 2.304 2.441 - 3TET H51 126 2.051 2.078 2.718 - 3TET H52 127 2.126 2.164 2.457 - 3TET H53 128 1.832 2.072 2.519 - 3TET H54 129 1.805 2.092 2.696 - 3TET H55 130 1.884 1.941 2.623 - 3TET H56 131 2.197 2.509 2.439 - 3TET H57 132 2.385 2.397 2.371 - 4TET C67 133 2.161 1.964 2.509 - 4TET O7 134 2.138 1.881 2.599 - 4TET C68 135 2.254 1.931 2.403 - 4TET C69 136 2.250 1.993 2.277 - 4TET C70 137 2.330 1.946 2.169 - 4TET C71 138 2.434 1.848 2.197 - 4TET C72 139 2.525 1.807 2.090 - 4TET C73 140 2.668 1.793 2.100 - 4TET C74 141 2.737 1.743 1.989 - 4TET C75 142 2.669 1.696 1.876 - 4TET O8 143 2.733 1.663 1.763 - 4TET C76 144 2.872 1.633 1.761 - 4TET C77 145 2.532 1.695 1.870 - 4TET C78 146 2.461 1.755 1.977 - 4TET C79 147 2.740 1.833 2.224 - 4TET C80 148 2.843 1.756 2.275 - 4TET C81 149 2.912 1.797 2.387 - 4TET C82 150 2.884 1.923 2.448 - 4TET C83 151 2.775 1.998 2.399 - 4TET C84 152 2.706 1.950 2.292 - 4TET C85 153 2.737 2.135 2.454 - 4TET N4 154 2.597 2.169 2.457 - 4TET C86 155 2.810 2.243 2.372 - 4TET C87 156 2.442 1.788 2.323 - 4TET C88 157 2.347 1.828 2.423 - 4TET H58 158 2.177 2.066 2.244 - 4TET H59 159 2.307 1.995 2.075 - 4TET H60 160 2.845 1.746 2.004 - 4TET H61 161 2.896 1.557 1.836 - 4TET H62 162 2.928 1.726 1.780 - 4TET H63 163 2.908 1.591 1.666 - 4TET H64 164 2.482 1.662 1.778 - 4TET H65 165 2.352 1.751 1.973 - 4TET H66 166 2.876 1.666 2.223 - 4TET H67 167 2.996 1.742 2.427 - 4TET H68 168 2.942 1.960 2.531 - 4TET H69 169 2.622 2.007 2.252 - 4TET H70 170 2.774 2.136 2.556 - 4TET H71 171 2.543 2.165 2.372 - 4TET H72 172 2.796 2.345 2.412 - 4TET H73 173 2.777 2.238 2.267 - 4TET H74 174 2.918 2.234 2.376 - 4TET H75 175 2.511 1.707 2.341 - 4TET H76 176 2.346 1.783 2.522 - 5CAP C89 177 1.790 1.870 1.481 - 5CAP O9 178 1.689 1.892 1.586 - 5CAP H77 179 1.882 1.829 1.524 - 5CAP H78 180 1.811 1.959 1.420 - 5CAP H79 181 1.746 1.798 1.412 - 6CAP C90 182 2.606 2.342 2.890 - 6CAP C91 183 2.499 2.287 2.795 - 6CAP C92 184 2.400 2.400 2.762 - 6CAP C93 185 2.419 2.184 2.869 - 6CAP O10 186 2.578 2.254 2.676 - 6CAP C94 187 2.518 2.206 2.563 - 6CAP O11 188 2.396 2.180 2.548 - 6CAP H80 189 2.678 2.265 2.921 - 6CAP H81 190 2.562 2.372 2.986 - 6CAP H82 191 2.656 2.427 2.844 - 6CAP H83 192 2.358 2.446 2.851 - 6CAP H84 193 2.313 2.357 2.710 - 6CAP H85 194 2.448 2.476 2.700 - 6CAP H86 195 2.376 2.226 2.962 - 6CAP H87 196 2.342 2.130 2.813 - 6CAP H88 197 2.487 2.107 2.906 - 4.31495 4.31495 4.31495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2800.0 - 197 - 1TET C1 1 1.774 2.483 1.518 - 1TET O1 2 1.858 2.553 1.578 - 1TET C2 3 1.643 2.464 1.573 - 1TET C3 4 1.550 2.389 1.505 - 1TET C4 5 1.416 2.364 1.559 - 1TET C5 6 1.376 2.429 1.677 - 1TET C6 7 1.245 2.414 1.726 - 1TET C7 8 1.215 2.393 1.866 - 1TET C8 9 1.081 2.388 1.899 - 1TET C9 10 0.978 2.398 1.807 - 1TET O2 11 0.844 2.383 1.842 - 1TET C10 12 0.816 2.342 1.974 - 1TET C11 13 1.012 2.410 1.673 - 1TET C12 14 1.141 2.417 1.631 - 1TET C13 15 1.308 2.367 1.976 - 1TET C14 16 1.302 2.444 2.100 - 1TET C15 17 1.384 2.414 2.204 - 1TET C16 18 1.469 2.309 2.196 - 1TET C17 19 1.486 2.235 2.077 - 1TET C18 20 1.409 2.274 1.964 - 1TET C19 21 1.579 2.123 2.069 - 1TET N1 22 1.679 2.151 1.969 - 1TET C20 23 1.513 1.992 2.034 - 1TET C21 24 1.464 2.517 1.745 - 1TET C22 25 1.600 2.529 1.694 - 1TET H1 26 1.574 2.345 1.409 - 1TET H2 27 1.352 2.292 1.510 - 1TET H3 28 1.059 2.373 2.005 - 1TET H4 29 0.854 2.418 2.045 - 1TET H5 30 0.864 2.247 2.000 - 1TET H6 31 0.710 2.320 1.987 - 1TET H7 32 0.926 2.416 1.607 - 1TET H8 33 1.153 2.438 1.525 - 1TET H9 34 1.217 2.510 2.118 - 1TET H10 35 1.377 2.479 2.292 - 1TET H11 36 1.533 2.282 2.280 - 1TET H12 37 1.407 2.222 1.869 - 1TET H13 38 1.625 2.110 2.168 - 1TET H14 39 1.647 2.176 1.875 - 1TET H15 40 1.474 1.991 1.932 - 1TET H16 41 1.431 1.975 2.104 - 1TET H17 42 1.579 1.905 2.042 - 1TET H18 43 1.445 2.581 1.831 - 1TET H19 44 1.672 2.590 1.747 - 2TET C23 45 1.800 2.085 1.974 - 2TET O3 46 1.840 2.039 2.079 - 2TET C24 47 1.883 2.076 1.857 - 2TET C25 48 1.870 2.176 1.758 - 2TET C26 49 1.956 2.168 1.649 - 2TET C27 50 2.048 2.058 1.630 - 2TET C28 51 2.135 2.060 1.509 - 2TET C29 52 2.261 2.001 1.507 - 2TET C30 53 2.330 1.990 1.383 - 2TET C31 54 2.271 2.027 1.256 - 2TET O4 55 2.342 2.003 1.140 - 2TET C32 56 2.267 1.959 1.026 - 2TET C33 57 2.142 2.083 1.263 - 2TET C34 58 2.076 2.104 1.390 - 2TET C35 59 2.341 1.975 1.628 - 2TET C36 60 2.416 1.853 1.625 - 2TET C37 61 2.502 1.825 1.733 - 2TET C38 62 2.519 1.918 1.841 - 2TET C39 63 2.449 2.040 1.840 - 2TET C40 64 2.358 2.071 1.736 - 2TET C41 65 2.475 2.132 1.963 - 2TET N2 66 2.356 2.151 2.046 - 2TET C42 67 2.529 2.260 1.916 - 2TET C43 68 2.057 1.968 1.737 - 2TET C44 69 1.982 1.975 1.849 - 2TET H20 70 1.800 2.257 1.774 - 2TET H21 71 1.951 2.247 1.574 - 2TET H22 72 2.426 1.941 1.373 - 2TET H23 73 2.205 1.876 1.062 - 2TET H24 74 2.334 1.926 0.945 - 2TET H25 75 2.201 2.037 0.989 - 2TET H26 76 2.088 2.113 1.174 - 2TET H27 77 1.976 2.142 1.380 - 2TET H28 78 2.410 1.781 1.545 - 2TET H29 79 2.554 1.731 1.738 - 2TET H30 80 2.584 1.893 1.924 - 2TET H31 81 2.315 2.169 1.720 - 2TET H32 82 2.558 2.088 2.019 - 2TET H33 83 2.267 2.148 1.996 - 2TET H34 84 2.557 2.314 2.007 - 2TET H35 85 2.454 2.320 1.866 - 2TET H36 86 2.613 2.241 1.848 - 2TET H37 87 2.125 1.884 1.731 - 2TET H38 88 1.977 1.885 1.910 - 3TET C45 89 2.361 2.195 2.176 - 3TET O5 90 2.469 2.206 2.224 - 3TET C46 91 2.241 2.232 2.254 - 3TET C47 92 2.111 2.197 2.215 - 3TET C48 93 2.001 2.239 2.295 - 3TET C49 94 2.016 2.315 2.410 - 3TET C50 95 1.902 2.369 2.489 - 3TET C51 96 1.893 2.376 2.632 - 3TET C52 97 1.769 2.415 2.690 - 3TET C53 98 1.672 2.474 2.608 - 3TET O6 99 1.553 2.512 2.663 - 3TET C54 100 1.477 2.607 2.584 - 3TET C55 101 1.692 2.470 2.470 - 3TET C56 102 1.808 2.422 2.406 - 3TET C57 103 1.995 2.330 2.724 - 3TET C58 104 2.033 2.421 2.822 - 3TET C59 105 2.140 2.388 2.902 - 3TET C60 106 2.202 2.262 2.902 - 3TET C61 107 2.156 2.165 2.807 - 3TET C62 108 2.053 2.201 2.720 - 3TET C63 109 2.215 2.017 2.813 - 3TET N3 110 2.283 1.992 2.691 - 3TET C64 111 2.101 1.920 2.835 - 3TET C65 112 2.148 2.341 2.451 - 3TET C66 113 2.261 2.296 2.377 - 3TET H39 114 2.102 2.136 2.126 - 3TET H40 115 1.900 2.209 2.270 - 3TET H41 116 1.749 2.420 2.797 - 3TET H42 117 1.545 2.683 2.545 - 3TET H43 118 1.404 2.650 2.652 - 3TET H44 119 1.421 2.565 2.499 - 3TET H45 120 1.619 2.511 2.400 - 3TET H46 121 1.817 2.419 2.297 - 3TET H47 122 1.990 2.520 2.831 - 3TET H48 123 2.172 2.462 2.974 - 3TET H49 124 2.288 2.245 2.966 - 3TET H50 125 2.013 2.133 2.645 - 3TET H51 126 2.293 2.022 2.889 - 3TET H52 127 2.294 2.067 2.621 - 3TET H53 128 2.045 1.940 2.927 - 3TET H54 129 2.132 1.815 2.841 - 3TET H55 130 2.025 1.933 2.757 - 3TET H56 131 2.175 2.401 2.537 - 3TET H57 132 2.358 2.328 2.413 - 4TET C67 133 2.370 1.885 2.677 - 4TET O7 134 2.380 1.802 2.765 - 4TET C68 135 2.443 1.863 2.550 - 4TET C69 136 2.402 1.921 2.431 - 4TET C70 137 2.461 1.883 2.311 - 4TET C71 138 2.570 1.799 2.307 - 4TET C72 139 2.633 1.762 2.183 - 4TET C73 140 2.758 1.810 2.139 - 4TET C74 141 2.813 1.761 2.017 - 4TET C75 142 2.742 1.669 1.938 - 4TET O8 143 2.807 1.639 1.823 - 4TET C76 144 2.786 1.507 1.772 - 4TET C77 145 2.616 1.620 1.990 - 4TET C78 146 2.556 1.678 2.103 - 4TET C79 147 2.838 1.911 2.218 - 4TET C80 148 2.968 1.881 2.248 - 4TET C81 149 3.037 1.971 2.329 - 4TET C82 150 2.983 2.087 2.385 - 4TET C83 151 2.852 2.116 2.349 - 4TET C84 152 2.779 2.031 2.259 - 4TET C85 153 2.791 2.237 2.410 - 4TET N4 154 2.665 2.190 2.467 - 4TET C86 155 2.758 2.347 2.313 - 4TET C87 156 2.610 1.736 2.428 - 4TET C88 157 2.546 1.768 2.549 - 4TET H58 158 2.324 1.996 2.431 - 4TET H59 159 2.429 1.919 2.214 - 4TET H60 160 2.902 1.796 1.966 - 4TET H61 161 2.797 1.519 1.664 - 4TET H62 162 2.690 1.457 1.792 - 4TET H63 163 2.862 1.434 1.802 - 4TET H64 164 2.559 1.551 1.930 - 4TET H65 165 2.456 1.645 2.126 - 4TET H66 166 3.028 1.799 2.208 - 4TET H67 167 3.145 1.971 2.345 - 4TET H68 168 3.043 2.149 2.451 - 4TET H69 169 2.680 2.060 2.226 - 4TET H70 170 2.850 2.279 2.493 - 4TET H71 171 2.604 2.136 2.404 - 4TET H72 172 2.731 2.306 2.215 - 4TET H73 173 2.842 2.415 2.295 - 4TET H74 174 2.677 2.406 2.357 - 4TET H75 175 2.690 1.663 2.420 - 4TET H76 176 2.576 1.710 2.637 - 5CAP C89 177 1.899 2.475 1.317 - 5CAP O9 178 1.795 2.416 1.399 - 5CAP H77 179 1.881 2.447 1.212 - 5CAP H78 180 1.995 2.436 1.353 - 5CAP H79 181 1.886 2.583 1.321 - 6CAP C90 182 2.701 2.512 2.795 - 6CAP C91 183 2.599 2.408 2.757 - 6CAP C92 184 2.470 2.473 2.706 - 6CAP C93 185 2.592 2.326 2.886 - 6CAP O10 186 2.671 2.332 2.660 - 6CAP C94 187 2.608 2.241 2.581 - 6CAP O11 188 2.492 2.197 2.600 - 6CAP H80 189 2.662 2.574 2.876 - 6CAP H81 190 2.718 2.578 2.710 - 6CAP H82 191 2.797 2.468 2.824 - 6CAP H83 192 2.433 2.552 2.771 - 6CAP H84 193 2.386 2.404 2.697 - 6CAP H85 194 2.486 2.505 2.603 - 6CAP H86 195 2.507 2.256 2.884 - 6CAP H87 196 2.682 2.265 2.903 - 6CAP H88 197 2.570 2.392 2.971 - 4.30907 4.30907 4.30907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 3000.0 - 197 - 1TET C1 1 1.693 2.151 1.573 - 1TET O1 2 1.758 2.247 1.549 - 1TET C2 3 1.562 2.176 1.637 - 1TET C3 4 1.471 2.070 1.645 - 1TET C4 5 1.361 2.082 1.729 - 1TET C5 6 1.337 2.195 1.810 - 1TET C6 7 1.228 2.191 1.906 - 1TET C7 8 1.241 2.233 2.039 - 1TET C8 9 1.132 2.221 2.126 - 1TET C9 10 1.006 2.179 2.076 - 1TET O2 11 0.897 2.188 2.161 - 1TET C10 12 0.891 2.090 2.271 - 1TET C11 13 0.995 2.129 1.943 - 1TET C12 14 1.106 2.140 1.863 - 1TET C13 15 1.364 2.280 2.098 - 1TET C14 16 1.377 2.407 2.160 - 1TET C15 17 1.499 2.443 2.223 - 1TET C16 18 1.610 2.362 2.216 - 1TET C17 19 1.609 2.239 2.148 - 1TET C18 20 1.481 2.202 2.087 - 1TET C19 21 1.730 2.145 2.146 - 1TET N1 22 1.792 2.163 2.019 - 1TET C20 23 1.675 2.000 2.170 - 1TET C21 24 1.420 2.305 1.790 - 1TET C22 25 1.533 2.295 1.712 - 1TET H1 26 1.477 1.981 1.584 - 1TET H2 27 1.295 1.997 1.733 - 1TET H3 28 1.134 2.250 2.231 - 1TET H4 29 0.793 2.084 2.319 - 1TET H5 30 0.965 2.117 2.347 - 1TET H6 31 0.919 1.991 2.236 - 1TET H7 32 0.905 2.084 1.903 - 1TET H8 33 1.084 2.113 1.761 - 1TET H9 34 1.298 2.481 2.152 - 1TET H10 35 1.503 2.530 2.286 - 1TET H11 36 1.693 2.393 2.278 - 1TET H12 37 1.482 2.115 2.023 - 1TET H13 38 1.799 2.163 2.229 - 1TET H14 39 1.734 2.169 1.936 - 1TET H15 40 1.759 1.934 2.188 - 1TET H16 41 1.629 1.968 2.076 - 1TET H17 42 1.610 2.003 2.258 - 1TET H18 43 1.400 2.395 1.847 - 1TET H19 44 1.602 2.376 1.688 - 2TET C23 45 1.927 2.125 2.017 - 2TET O3 46 1.983 2.085 2.119 - 2TET C24 47 2.000 2.140 1.895 - 2TET C25 48 1.982 2.253 1.815 - 2TET C26 49 2.061 2.273 1.703 - 2TET C27 50 2.159 2.176 1.660 - 2TET C28 51 2.229 2.196 1.535 - 2TET C29 52 2.361 2.162 1.506 - 2TET C30 53 2.404 2.166 1.377 - 2TET C31 54 2.332 2.217 1.274 - 2TET O4 55 2.388 2.217 1.148 - 2TET C32 56 2.319 2.259 1.035 - 2TET C33 57 2.202 2.266 1.299 - 2TET C34 58 2.152 2.251 1.428 - 2TET C35 59 2.455 2.113 1.614 - 2TET C36 60 2.533 1.999 1.593 - 2TET C37 61 2.623 1.952 1.686 - 2TET C38 62 2.639 2.019 1.807 - 2TET C39 63 2.549 2.131 1.837 - 2TET C40 64 2.458 2.178 1.739 - 2TET C41 65 2.558 2.207 1.971 - 2TET N2 66 2.426 2.224 2.022 - 2TET C42 67 2.626 2.342 1.948 - 2TET C43 68 2.172 2.056 1.738 - 2TET C44 69 2.094 2.040 1.857 - 2TET H20 70 1.909 2.328 1.844 - 2TET H21 71 2.037 2.363 1.649 - 2TET H22 72 2.507 2.137 1.357 - 2TET H23 73 2.314 2.369 1.035 - 2TET H24 74 2.217 2.222 1.027 - 2TET H25 75 2.373 2.226 0.946 - 2TET H26 76 2.141 2.300 1.216 - 2TET H27 77 2.049 2.278 1.450 - 2TET H28 78 2.525 1.943 1.502 - 2TET H29 79 2.690 1.870 1.665 - 2TET H30 80 2.711 1.972 1.873 - 2TET H31 81 2.409 2.273 1.756 - 2TET H32 82 2.625 2.151 2.038 - 2TET H33 83 2.346 2.223 1.958 - 2TET H34 84 2.556 2.398 1.885 - 2TET H35 85 2.723 2.314 1.908 - 2TET H36 86 2.636 2.396 2.043 - 2TET H37 87 2.255 1.989 1.717 - 2TET H38 88 2.111 1.956 1.923 - 3TET C45 89 2.402 2.270 2.155 - 3TET O5 90 2.496 2.267 2.231 - 3TET C46 91 2.277 2.322 2.220 - 3TET C47 92 2.164 2.328 2.138 - 3TET C48 93 2.059 2.403 2.179 - 3TET C49 94 2.056 2.471 2.298 - 3TET C50 95 1.938 2.553 2.343 - 3TET C51 96 1.880 2.540 2.472 - 3TET C52 97 1.771 2.622 2.502 - 3TET C53 98 1.719 2.718 2.410 - 3TET O6 99 1.621 2.805 2.466 - 3TET C54 100 1.539 2.868 2.373 - 3TET C55 101 1.775 2.727 2.283 - 3TET C56 102 1.883 2.645 2.249 - 3TET C57 103 1.909 2.431 2.565 - 3TET C58 104 1.949 2.460 2.698 - 3TET C59 105 1.992 2.359 2.781 - 3TET C60 106 1.974 2.229 2.745 - 3TET C61 107 1.926 2.193 2.619 - 3TET C62 108 1.896 2.299 2.530 - 3TET C63 109 1.904 2.046 2.587 - 3TET N3 110 1.991 1.997 2.477 - 3TET C64 111 1.756 2.015 2.553 - 3TET C65 112 2.162 2.457 2.389 - 3TET C66 113 2.275 2.387 2.346 - 3TET H39 114 2.157 2.281 2.041 - 3TET H40 115 1.972 2.408 2.114 - 3TET H41 116 1.734 2.608 2.603 - 3TET H42 117 1.455 2.916 2.424 - 3TET H43 118 1.501 2.793 2.304 - 3TET H44 119 1.591 2.948 2.319 - 3TET H45 120 1.739 2.796 2.209 - 3TET H46 121 1.927 2.655 2.151 - 3TET H47 122 1.946 2.561 2.736 - 3TET H48 123 2.033 2.395 2.875 - 3TET H49 124 2.005 2.146 2.806 - 3TET H50 125 1.848 2.273 2.437 - 3TET H51 126 1.926 1.990 2.677 - 3TET H52 127 2.040 2.068 2.423 - 3TET H53 128 1.728 2.085 2.473 - 3TET H54 129 1.691 2.017 2.641 - 3TET H55 130 1.750 1.916 2.506 - 3TET H56 131 2.166 2.517 2.480 - 3TET H57 132 2.366 2.396 2.405 - 4TET C67 133 2.025 1.868 2.461 - 4TET O7 134 1.979 1.785 2.539 - 4TET C68 135 2.139 1.823 2.374 - 4TET C69 136 2.207 1.918 2.287 - 4TET C70 137 2.317 1.883 2.219 - 4TET C71 138 2.374 1.754 2.230 - 4TET C72 139 2.496 1.709 2.151 - 4TET C73 140 2.621 1.750 2.180 - 4TET C74 141 2.726 1.724 2.093 - 4TET C75 142 2.707 1.664 1.968 - 4TET O8 143 2.816 1.649 1.884 - 4TET C76 144 2.810 1.568 1.765 - 4TET C77 145 2.580 1.625 1.937 - 4TET C78 146 2.475 1.646 2.027 - 4TET C79 147 2.646 1.825 2.306 - 4TET C80 148 2.619 1.769 2.428 - 4TET C81 149 2.643 1.843 2.541 - 4TET C82 150 2.708 1.968 2.527 - 4TET C83 151 2.744 2.025 2.404 - 4TET C84 152 2.714 1.947 2.294 - 4TET C85 153 2.809 2.162 2.404 - 4TET N4 154 2.710 2.267 2.428 - 4TET C86 155 2.877 2.199 2.270 - 4TET C87 156 2.310 1.658 2.306 - 4TET C88 157 2.193 1.692 2.370 - 4TET H58 158 2.169 2.019 2.281 - 4TET H59 159 2.372 1.952 2.156 - 4TET H60 160 2.828 1.748 2.119 - 4TET H61 161 2.781 1.467 1.796 - 4TET H62 162 2.910 1.556 1.725 - 4TET H63 163 2.745 1.612 1.688 - 4TET H64 164 2.555 1.573 1.846 - 4TET H65 165 2.374 1.611 2.007 - 4TET H66 166 2.580 1.668 2.415 - 4TET H67 167 2.620 1.798 2.637 - 4TET H68 168 2.724 2.022 2.618 - 4TET H69 169 2.738 1.986 2.195 - 4TET H70 170 2.888 2.157 2.479 - 4TET H71 171 2.644 2.305 2.359 - 4TET H72 172 2.806 2.236 2.196 - 4TET H73 173 2.932 2.119 2.218 - 4TET H74 174 2.946 2.280 2.295 - 4TET H75 175 2.342 1.555 2.299 - 4TET H76 176 2.140 1.612 2.422 - 5CAP C89 177 1.858 1.989 1.510 - 5CAP O9 178 1.725 2.022 1.546 - 5CAP H77 179 1.922 1.995 1.598 - 5CAP H78 180 1.905 2.061 1.441 - 5CAP H79 181 1.863 1.885 1.476 - 6CAP C90 182 2.926 2.407 2.828 - 6CAP C91 183 2.786 2.389 2.771 - 6CAP C92 184 2.715 2.526 2.772 - 6CAP C93 185 2.709 2.295 2.862 - 6CAP O10 186 2.804 2.332 2.639 - 6CAP C94 187 2.705 2.341 2.543 - 6CAP O11 188 2.604 2.407 2.548 - 6CAP H80 189 2.918 2.441 2.931 - 6CAP H81 190 2.986 2.479 2.771 - 6CAP H82 191 2.981 2.314 2.832 - 6CAP H83 192 2.606 2.516 2.767 - 6CAP H84 193 2.746 2.591 2.689 - 6CAP H85 194 2.741 2.582 2.863 - 6CAP H86 195 2.721 2.319 2.969 - 6CAP H87 196 2.602 2.299 2.839 - 6CAP H88 197 2.750 2.195 2.856 - 4.32180 4.32180 4.32180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 3200.0 - 197 - 1TET C1 1 1.917 2.427 1.693 - 1TET O1 2 2.000 2.461 1.773 - 1TET C2 3 1.782 2.394 1.741 - 1TET C3 4 1.690 2.330 1.656 - 1TET C4 5 1.559 2.308 1.702 - 1TET C5 6 1.516 2.349 1.830 - 1TET C6 7 1.374 2.346 1.875 - 1TET C7 8 1.334 2.315 2.010 - 1TET C8 9 1.197 2.326 2.040 - 1TET C9 10 1.104 2.361 1.944 - 1TET O2 11 0.977 2.382 1.991 - 1TET C10 12 0.864 2.400 1.900 - 1TET C11 13 1.143 2.393 1.817 - 1TET C12 14 1.280 2.388 1.779 - 1TET C13 15 1.420 2.284 2.123 - 1TET C14 16 1.405 2.351 2.243 - 1TET C15 17 1.478 2.327 2.361 - 1TET C16 18 1.568 2.221 2.361 - 1TET C17 19 1.601 2.164 2.236 - 1TET C18 20 1.519 2.190 2.123 - 1TET C19 21 1.711 2.067 2.243 - 1TET N1 22 1.784 2.073 2.118 - 1TET C20 23 1.662 1.929 2.273 - 1TET C21 24 1.615 2.412 1.910 - 1TET C22 25 1.743 2.434 1.868 - 1TET H1 26 1.726 2.291 1.562 - 1TET H2 27 1.487 2.263 1.636 - 1TET H3 28 1.161 2.293 2.137 - 1TET H4 29 0.878 2.482 1.830 - 1TET H5 30 0.773 2.410 1.962 - 1TET H6 31 0.864 2.311 1.836 - 1TET H7 32 1.071 2.433 1.746 - 1TET H8 33 1.311 2.418 1.680 - 1TET H9 34 1.334 2.433 2.252 - 1TET H10 35 1.459 2.379 2.455 - 1TET H11 36 1.631 2.201 2.447 - 1TET H12 37 1.544 2.127 2.038 - 1TET H13 38 1.780 2.099 2.322 - 1TET H14 39 1.725 2.070 2.035 - 1TET H15 40 1.585 1.886 2.208 - 1TET H16 41 1.622 1.923 2.375 - 1TET H17 42 1.741 1.854 2.265 - 1TET H18 43 1.580 2.455 2.002 - 1TET H19 44 1.815 2.478 1.936 - 2TET C23 45 1.912 2.028 2.103 - 2TET O3 46 1.977 1.994 2.202 - 2TET C24 47 1.981 2.017 1.975 - 2TET C25 48 1.928 2.071 1.856 - 2TET C26 49 1.977 2.049 1.731 - 2TET C27 50 2.089 1.969 1.711 - 2TET C28 51 2.160 1.951 1.577 - 2TET C29 52 2.298 1.971 1.563 - 2TET C30 53 2.353 1.950 1.437 - 2TET C31 54 2.281 1.895 1.335 - 2TET O4 55 2.351 1.878 1.220 - 2TET C32 56 2.280 1.890 1.094 - 2TET C33 57 2.145 1.862 1.348 - 2TET C34 58 2.087 1.898 1.468 - 2TET C35 59 2.385 2.033 1.667 - 2TET C36 60 2.505 1.978 1.705 - 2TET C37 61 2.587 2.039 1.803 - 2TET C38 62 2.545 2.158 1.857 - 2TET C39 63 2.425 2.216 1.815 - 2TET C40 64 2.343 2.154 1.722 - 2TET C41 65 2.394 2.354 1.870 - 2TET N2 66 2.274 2.346 1.955 - 2TET C42 67 2.374 2.465 1.763 - 2TET C43 68 2.153 1.920 1.829 - 2TET C44 69 2.102 1.944 1.958 - 2TET H20 70 1.837 2.130 1.862 - 2TET H21 71 1.930 2.097 1.646 - 2TET H22 72 2.459 1.965 1.429 - 2TET H23 73 2.204 1.811 1.087 - 2TET H24 74 2.346 1.881 1.007 - 2TET H25 75 2.229 1.986 1.085 - 2TET H26 76 2.094 1.811 1.267 - 2TET H27 77 1.982 1.875 1.491 - 2TET H28 78 2.535 1.885 1.656 - 2TET H29 79 2.680 1.990 1.829 - 2TET H30 80 2.599 2.198 1.942 - 2TET H31 81 2.248 2.198 1.695 - 2TET H32 82 2.481 2.384 1.928 - 2TET H33 83 2.189 2.387 1.916 - 2TET H34 84 2.345 2.561 1.806 - 2TET H35 85 2.300 2.434 1.688 - 2TET H36 86 2.472 2.481 1.719 - 2TET H37 87 2.241 1.856 1.825 - 2TET H38 88 2.150 1.892 2.040 - 3TET C45 89 2.278 2.322 2.091 - 3TET O5 90 2.380 2.283 2.143 - 3TET C46 91 2.154 2.351 2.170 - 3TET C47 92 2.028 2.337 2.109 - 3TET C48 93 1.913 2.379 2.184 - 3TET C49 94 1.931 2.432 2.314 - 3TET C50 95 1.815 2.490 2.390 - 3TET C51 96 1.798 2.472 2.527 - 3TET C52 97 1.695 2.542 2.595 - 3TET C53 98 1.610 2.633 2.527 - 3TET O6 99 1.513 2.683 2.607 - 3TET C54 100 1.410 2.759 2.546 - 3TET C55 101 1.629 2.645 2.391 - 3TET C56 102 1.725 2.574 2.317 - 3TET C57 103 1.881 2.389 2.610 - 3TET C58 104 1.943 2.447 2.722 - 3TET C59 105 2.032 2.367 2.797 - 3TET C60 106 2.057 2.236 2.760 - 3TET C61 107 1.989 2.173 2.657 - 3TET C62 108 1.906 2.250 2.574 - 3TET C63 109 2.018 2.025 2.640 - 3TET N3 110 2.125 2.008 2.537 - 3TET C64 111 1.900 1.931 2.600 - 3TET C65 112 2.059 2.452 2.365 - 3TET C66 113 2.171 2.410 2.292 - 3TET H39 114 2.025 2.295 2.009 - 3TET H40 115 1.817 2.363 2.137 - 3TET H41 116 1.674 2.520 2.700 - 3TET H42 117 1.450 2.821 2.466 - 3TET H43 118 1.353 2.808 2.626 - 3TET H44 119 1.335 2.697 2.496 - 3TET H45 120 1.565 2.714 2.337 - 3TET H46 121 1.747 2.589 2.212 - 3TET H47 122 1.943 2.555 2.739 - 3TET H48 123 2.097 2.415 2.871 - 3TET H49 124 2.119 2.173 2.822 - 3TET H50 125 1.855 2.217 2.485 - 3TET H51 126 2.050 1.977 2.733 - 3TET H52 127 2.113 2.053 2.445 - 3TET H53 128 1.823 1.940 2.677 - 3TET H54 129 1.933 1.828 2.584 - 3TET H55 130 1.860 1.978 2.509 - 3TET H56 131 2.067 2.486 2.468 - 3TET H57 132 2.272 2.432 2.324 - 4TET C67 133 2.249 1.949 2.560 - 4TET O7 134 2.276 1.910 2.672 - 4TET C68 135 2.336 1.921 2.444 - 4TET C69 136 2.319 1.984 2.317 - 4TET C70 137 2.399 1.937 2.198 - 4TET C71 138 2.495 1.842 2.219 - 4TET C72 139 2.594 1.794 2.120 - 4TET C73 140 2.734 1.821 2.121 - 4TET C74 141 2.816 1.748 2.034 - 4TET C75 142 2.759 1.659 1.940 - 4TET O8 143 2.855 1.597 1.865 - 4TET C76 144 2.821 1.549 1.735 - 4TET C77 145 2.621 1.645 1.927 - 4TET C78 146 2.539 1.706 2.023 - 4TET C79 147 2.791 1.921 2.216 - 4TET C80 148 2.908 1.894 2.285 - 4TET C81 149 2.960 1.985 2.379 - 4TET C82 150 2.905 2.111 2.389 - 4TET C83 151 2.790 2.142 2.315 - 4TET C84 152 2.733 2.046 2.230 - 4TET C85 153 2.735 2.282 2.313 - 4TET N4 154 2.592 2.280 2.335 - 4TET C86 155 2.773 2.360 2.187 - 4TET C87 156 2.510 1.787 2.343 - 4TET C88 157 2.431 1.820 2.453 - 4TET H58 158 2.252 2.065 2.294 - 4TET H59 159 2.391 1.989 2.103 - 4TET H60 160 2.923 1.765 2.025 - 4TET H61 161 2.770 1.452 1.738 - 4TET H62 162 2.918 1.537 1.684 - 4TET H63 163 2.762 1.627 1.686 - 4TET H64 164 2.580 1.584 1.847 - 4TET H65 165 2.433 1.689 2.010 - 4TET H66 166 2.955 1.797 2.270 - 4TET H67 167 3.055 1.960 2.426 - 4TET H68 168 2.949 2.182 2.458 - 4TET H69 169 2.641 2.065 2.173 - 4TET H70 170 2.772 2.341 2.398 - 4TET H71 171 2.520 2.271 2.263 - 4TET H72 172 2.878 2.354 2.156 - 4TET H73 173 2.732 2.462 2.195 - 4TET H74 174 2.717 2.319 2.102 - 4TET H75 175 2.587 1.712 2.358 - 4TET H76 176 2.441 1.756 2.541 - 5CAP C89 177 2.072 2.403 1.508 - 5CAP O9 178 1.943 2.402 1.558 - 5CAP H77 179 2.135 2.327 1.555 - 5CAP H78 180 2.123 2.497 1.524 - 5CAP H79 181 2.074 2.378 1.401 - 6CAP C90 182 2.615 2.064 2.678 - 6CAP C91 183 2.594 2.216 2.700 - 6CAP C92 184 2.704 2.269 2.788 - 6CAP C93 185 2.453 2.237 2.758 - 6CAP O10 186 2.615 2.290 2.576 - 6CAP C94 187 2.543 2.265 2.467 - 6CAP O11 188 2.421 2.246 2.468 - 6CAP H80 189 2.531 2.031 2.615 - 6CAP H81 190 2.612 2.013 2.774 - 6CAP H82 191 2.707 2.037 2.622 - 6CAP H83 192 2.691 2.378 2.798 - 6CAP H84 193 2.800 2.240 2.745 - 6CAP H85 194 2.700 2.223 2.888 - 6CAP H86 195 2.451 2.218 2.866 - 6CAP H87 196 2.422 2.340 2.743 - 6CAP H88 197 2.381 2.167 2.716 - 4.33981 4.33981 4.33981 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 3400.0 - 197 - 1TET C1 1 1.937 2.353 1.675 - 1TET O1 2 2.024 2.381 1.761 - 1TET C2 3 1.797 2.339 1.721 - 1TET C3 4 1.693 2.279 1.651 - 1TET C4 5 1.566 2.279 1.702 - 1TET C5 6 1.536 2.326 1.830 - 1TET C6 7 1.394 2.321 1.880 - 1TET C7 8 1.347 2.305 2.017 - 1TET C8 9 1.209 2.317 2.044 - 1TET C9 10 1.117 2.354 1.944 - 1TET O2 11 0.985 2.362 1.980 - 1TET C10 12 0.891 2.373 1.876 - 1TET C11 13 1.165 2.370 1.818 - 1TET C12 14 1.297 2.352 1.782 - 1TET C13 15 1.437 2.261 2.130 - 1TET C14 16 1.441 2.337 2.250 - 1TET C15 17 1.523 2.304 2.359 - 1TET C16 18 1.605 2.188 2.352 - 1TET C17 19 1.612 2.116 2.236 - 1TET C18 20 1.526 2.150 2.127 - 1TET C19 21 1.705 1.997 2.227 - 1TET N1 22 1.787 2.023 2.114 - 1TET C20 23 1.635 1.861 2.208 - 1TET C21 24 1.636 2.382 1.904 - 1TET C22 25 1.765 2.389 1.851 - 1TET H1 26 1.715 2.242 1.551 - 1TET H2 27 1.484 2.231 1.650 - 1TET H3 28 1.173 2.291 2.143 - 1TET H4 29 0.898 2.286 1.810 - 1TET H5 30 0.913 2.465 1.822 - 1TET H6 31 0.788 2.386 1.914 - 1TET H7 32 1.103 2.390 1.731 - 1TET H8 33 1.322 2.373 1.679 - 1TET H9 34 1.383 2.427 2.270 - 1TET H10 35 1.520 2.368 2.447 - 1TET H11 36 1.662 2.154 2.438 - 1TET H12 37 1.540 2.093 2.036 - 1TET H13 38 1.770 2.004 2.314 - 1TET H14 39 1.740 2.058 2.031 - 1TET H15 40 1.583 1.867 2.111 - 1TET H16 41 1.562 1.862 2.289 - 1TET H17 42 1.701 1.774 2.214 - 1TET H18 43 1.611 2.413 2.004 - 1TET H19 44 1.843 2.434 1.911 - 2TET C23 45 1.917 1.974 2.098 - 2TET O3 46 1.980 1.936 2.199 - 2TET C24 47 1.977 1.980 1.964 - 2TET C25 48 1.904 2.024 1.853 - 2TET C26 49 1.957 2.018 1.726 - 2TET C27 50 2.086 1.970 1.701 - 2TET C28 51 2.142 1.963 1.561 - 2TET C29 52 2.278 1.984 1.531 - 2TET C30 53 2.330 1.947 1.405 - 2TET C31 54 2.239 1.907 1.299 - 2TET O4 55 2.289 1.880 1.176 - 2TET C32 56 2.226 1.942 1.064 - 2TET C33 57 2.106 1.899 1.330 - 2TET C34 58 2.057 1.920 1.460 - 2TET C35 59 2.381 2.037 1.624 - 2TET C36 60 2.509 1.968 1.625 - 2TET C37 61 2.612 2.018 1.705 - 2TET C38 62 2.586 2.131 1.783 - 2TET C39 63 2.461 2.202 1.780 - 2TET C40 64 2.357 2.149 1.703 - 2TET C41 65 2.447 2.329 1.859 - 2TET N2 66 2.332 2.320 1.945 - 2TET C42 67 2.427 2.450 1.764 - 2TET C43 68 2.160 1.923 1.808 - 2TET C44 69 2.108 1.927 1.933 - 2TET H20 70 1.803 2.061 1.865 - 2TET H21 71 1.898 2.054 1.643 - 2TET H22 72 2.433 1.962 1.376 - 2TET H23 73 2.126 1.903 1.046 - 2TET H24 74 2.296 1.932 0.980 - 2TET H25 75 2.216 2.049 1.086 - 2TET H26 76 2.036 1.860 1.257 - 2TET H27 77 1.953 1.902 1.486 - 2TET H28 78 2.514 1.875 1.571 - 2TET H29 79 2.706 1.965 1.705 - 2TET H30 80 2.664 2.175 1.846 - 2TET H31 81 2.262 2.201 1.694 - 2TET H32 82 2.539 2.353 1.913 - 2TET H33 83 2.238 2.343 1.912 - 2TET H34 84 2.346 2.417 1.698 - 2TET H35 85 2.517 2.466 1.704 - 2TET H36 86 2.396 2.536 1.822 - 2TET H37 87 2.257 1.875 1.795 - 2TET H38 88 2.170 1.885 2.012 - 3TET C45 89 2.348 2.321 2.084 - 3TET O5 90 2.459 2.303 2.138 - 3TET C46 91 2.227 2.357 2.169 - 3TET C47 92 2.104 2.333 2.116 - 3TET C48 93 1.989 2.382 2.187 - 3TET C49 94 1.999 2.445 2.310 - 3TET C50 95 1.884 2.510 2.375 - 3TET C51 96 1.857 2.513 2.518 - 3TET C52 97 1.742 2.574 2.563 - 3TET C53 98 1.652 2.644 2.480 - 3TET O6 99 1.535 2.709 2.516 - 3TET C54 100 1.478 2.680 2.649 - 3TET C55 101 1.680 2.648 2.344 - 3TET C56 102 1.791 2.577 2.294 - 3TET C57 103 1.932 2.435 2.619 - 3TET C58 104 1.979 2.501 2.734 - 3TET C59 105 2.036 2.423 2.831 - 3TET C60 106 2.052 2.282 2.814 - 3TET C61 107 2.016 2.220 2.695 - 3TET C62 108 1.947 2.295 2.596 - 3TET C63 109 2.041 2.066 2.684 - 3TET N3 110 2.156 2.053 2.588 - 3TET C64 111 1.925 1.984 2.641 - 3TET C65 112 2.126 2.449 2.370 - 3TET C66 113 2.241 2.414 2.300 - 3TET H39 114 2.090 2.299 2.013 - 3TET H40 115 1.891 2.374 2.141 - 3TET H41 116 1.714 2.575 2.668 - 3TET H42 117 1.377 2.721 2.665 - 3TET H43 118 1.542 2.714 2.730 - 3TET H44 119 1.474 2.572 2.665 - 3TET H45 120 1.617 2.704 2.276 - 3TET H46 121 1.800 2.575 2.185 - 3TET H47 122 1.974 2.608 2.753 - 3TET H48 123 2.073 2.471 2.920 - 3TET H49 124 2.099 2.235 2.899 - 3TET H50 125 1.921 2.250 2.500 - 3TET H51 126 2.079 2.024 2.778 - 3TET H52 127 2.179 2.130 2.526 - 3TET H53 128 1.948 1.878 2.635 - 3TET H54 129 1.884 2.012 2.544 - 3TET H55 130 1.845 1.993 2.715 - 3TET H56 131 2.143 2.494 2.467 - 3TET H57 132 2.343 2.423 2.337 - 4TET C67 133 2.218 1.934 2.556 - 4TET O7 134 2.201 1.839 2.638 - 4TET C68 135 2.301 1.912 2.438 - 4TET C69 136 2.282 1.992 2.323 - 4TET C70 137 2.355 1.954 2.209 - 4TET C71 138 2.437 1.843 2.210 - 4TET C72 139 2.512 1.810 2.086 - 4TET C73 140 2.649 1.830 2.070 - 4TET C74 141 2.714 1.779 1.960 - 4TET C75 142 2.649 1.706 1.858 - 4TET O8 143 2.708 1.644 1.745 - 4TET C76 144 2.845 1.679 1.711 - 4TET C77 145 2.510 1.690 1.869 - 4TET C78 146 2.445 1.742 1.981 - 4TET C79 147 2.737 1.898 2.166 - 4TET C80 148 2.848 1.828 2.224 - 4TET C81 149 2.921 1.885 2.329 - 4TET C82 150 2.892 2.009 2.377 - 4TET C83 151 2.779 2.082 2.328 - 4TET C84 152 2.705 2.021 2.224 - 4TET C85 153 2.738 2.216 2.391 - 4TET N4 154 2.595 2.223 2.405 - 4TET C86 155 2.795 2.325 2.302 - 4TET C87 156 2.449 1.757 2.322 - 4TET C88 157 2.380 1.795 2.437 - 4TET H58 158 2.214 2.076 2.323 - 4TET H59 159 2.345 2.020 2.123 - 4TET H60 160 2.823 1.785 1.954 - 4TET H61 161 2.923 1.629 1.771 - 4TET H62 162 2.861 1.788 1.711 - 4TET H63 163 2.879 1.649 1.612 - 4TET H64 164 2.452 1.628 1.801 - 4TET H65 165 2.341 1.716 1.993 - 4TET H66 166 2.867 1.725 2.197 - 4TET H67 167 2.988 1.811 2.373 - 4TET H68 168 2.943 2.050 2.464 - 4TET H69 169 2.610 2.067 2.198 - 4TET H70 170 2.783 2.231 2.490 - 4TET H71 171 2.540 2.223 2.319 - 4TET H72 172 2.903 2.318 2.287 - 4TET H73 173 2.775 2.419 2.355 - 4TET H74 174 2.743 2.331 2.206 - 4TET H75 175 2.508 1.669 2.305 - 4TET H76 176 2.379 1.726 2.520 - 5CAP C89 177 2.092 2.387 1.498 - 5CAP O9 178 1.962 2.343 1.540 - 5CAP H77 179 2.078 2.427 1.397 - 5CAP H78 180 2.161 2.305 1.479 - 5CAP H79 181 2.133 2.469 1.557 - 6CAP C90 182 2.647 2.300 2.861 - 6CAP C91 183 2.523 2.294 2.762 - 6CAP C92 184 2.451 2.430 2.746 - 6CAP C93 185 2.420 2.197 2.820 - 6CAP O10 186 2.597 2.251 2.641 - 6CAP C94 187 2.526 2.246 2.521 - 6CAP O11 188 2.406 2.265 2.505 - 6CAP H80 189 2.620 2.342 2.957 - 6CAP H81 190 2.724 2.363 2.815 - 6CAP H82 191 2.682 2.198 2.877 - 6CAP H83 192 2.452 2.487 2.839 - 6CAP H84 193 2.349 2.414 2.714 - 6CAP H85 194 2.502 2.492 2.670 - 6CAP H86 195 2.467 2.100 2.838 - 6CAP H87 196 2.391 2.236 2.918 - 6CAP H88 197 2.329 2.185 2.760 - 4.31800 4.31800 4.31800 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 3600.0 - 197 - 1TET C1 1 1.959 2.397 1.688 - 1TET O1 2 2.048 2.422 1.769 - 1TET C2 3 1.816 2.381 1.736 - 1TET C3 4 1.728 2.315 1.653 - 1TET C4 5 1.596 2.299 1.691 - 1TET C5 6 1.547 2.354 1.812 - 1TET C6 7 1.398 2.342 1.842 - 1TET C7 8 1.344 2.333 1.971 - 1TET C8 9 1.201 2.320 1.987 - 1TET C9 10 1.119 2.315 1.876 - 1TET O2 11 0.989 2.292 1.901 - 1TET C10 12 0.940 2.173 1.840 - 1TET C11 13 1.168 2.332 1.746 - 1TET C12 14 1.307 2.349 1.731 - 1TET C13 15 1.421 2.320 2.100 - 1TET C14 16 1.390 2.406 2.202 - 1TET C15 17 1.458 2.393 2.321 - 1TET C16 18 1.558 2.300 2.343 - 1TET C17 19 1.589 2.209 2.241 - 1TET C18 20 1.517 2.220 2.122 - 1TET C19 21 1.698 2.104 2.252 - 1TET N1 22 1.785 2.105 2.134 - 1TET C20 23 1.637 1.964 2.276 - 1TET C21 24 1.637 2.416 1.900 - 1TET C22 25 1.777 2.433 1.860 - 1TET H1 26 1.761 2.265 1.561 - 1TET H2 27 1.530 2.258 1.616 - 1TET H3 28 1.164 2.299 2.087 - 1TET H4 29 0.850 2.131 1.886 - 1TET H5 30 1.021 2.099 1.843 - 1TET H6 31 0.923 2.192 1.733 - 1TET H7 32 1.104 2.326 1.659 - 1TET H8 33 1.354 2.345 1.634 - 1TET H9 34 1.317 2.487 2.203 - 1TET H10 35 1.441 2.465 2.400 - 1TET H11 36 1.617 2.293 2.433 - 1TET H12 37 1.532 2.146 2.044 - 1TET H13 38 1.761 2.137 2.336 - 1TET H14 39 1.747 2.137 2.045 - 1TET H15 40 1.704 1.893 2.327 - 1TET H16 41 1.596 1.934 2.179 - 1TET H17 42 1.557 1.971 2.350 - 1TET H18 43 1.602 2.452 1.997 - 1TET H19 44 1.839 2.488 1.931 - 2TET C23 45 1.912 2.042 2.123 - 2TET O3 46 1.965 1.995 2.222 - 2TET C24 47 1.977 2.033 1.988 - 2TET C25 48 1.910 2.086 1.880 - 2TET C26 49 1.956 2.072 1.754 - 2TET C27 50 2.074 2.004 1.731 - 2TET C28 51 2.119 1.990 1.591 - 2TET C29 52 2.260 1.989 1.548 - 2TET C30 53 2.291 1.969 1.408 - 2TET C31 54 2.195 1.941 1.313 - 2TET O4 55 2.242 1.910 1.189 - 2TET C32 56 2.158 1.839 1.098 - 2TET C33 57 2.061 1.937 1.356 - 2TET C34 58 2.027 1.959 1.490 - 2TET C35 59 2.367 2.036 1.639 - 2TET C36 60 2.492 1.973 1.637 - 2TET C37 61 2.598 2.012 1.717 - 2TET C38 62 2.580 2.123 1.798 - 2TET C39 63 2.462 2.189 1.800 - 2TET C40 64 2.357 2.150 1.722 - 2TET C41 65 2.451 2.309 1.886 - 2TET N2 66 2.325 2.313 1.962 - 2TET C42 67 2.444 2.432 1.804 - 2TET C43 68 2.139 1.948 1.841 - 2TET C44 69 2.094 1.963 1.970 - 2TET H20 70 1.820 2.144 1.901 - 2TET H21 71 1.901 2.117 1.671 - 2TET H22 72 2.396 1.967 1.382 - 2TET H23 73 2.055 1.878 1.101 - 2TET H24 74 2.157 1.732 1.123 - 2TET H25 75 2.193 1.855 0.996 - 2TET H26 76 1.978 1.914 1.290 - 2TET H27 77 1.925 1.935 1.521 - 2TET H28 78 2.494 1.879 1.584 - 2TET H29 79 2.690 1.955 1.720 - 2TET H30 80 2.667 2.140 1.861 - 2TET H31 81 2.259 2.196 1.718 - 2TET H32 82 2.537 2.314 1.953 - 2TET H33 83 2.240 2.345 1.915 - 2TET H34 84 2.522 2.433 1.727 - 2TET H35 85 2.452 2.520 1.866 - 2TET H36 86 2.349 2.444 1.752 - 2TET H37 87 2.224 1.881 1.826 - 2TET H38 88 2.139 1.903 2.048 - 3TET C45 89 2.319 2.304 2.100 - 3TET O5 90 2.421 2.279 2.162 - 3TET C46 91 2.197 2.347 2.173 - 3TET C47 92 2.068 2.347 2.108 - 3TET C48 93 1.955 2.394 2.187 - 3TET C49 94 1.971 2.434 2.326 - 3TET C50 95 1.852 2.499 2.396 - 3TET C51 96 1.824 2.487 2.537 - 3TET C52 97 1.714 2.554 2.592 - 3TET C53 98 1.640 2.646 2.512 - 3TET O6 99 1.539 2.727 2.562 - 3TET C54 100 1.515 2.729 2.706 - 3TET C55 101 1.675 2.663 2.377 - 3TET C56 102 1.780 2.593 2.318 - 3TET C57 103 1.899 2.385 2.625 - 3TET C58 104 1.956 2.431 2.743 - 3TET C59 105 2.030 2.345 2.832 - 3TET C60 106 2.044 2.210 2.790 - 3TET C61 107 1.995 2.159 2.669 - 3TET C62 108 1.923 2.254 2.588 - 3TET C63 109 2.010 2.010 2.631 - 3TET N3 110 2.104 1.995 2.519 - 3TET C64 111 1.873 1.947 2.589 - 3TET C65 112 2.094 2.430 2.380 - 3TET C66 113 2.206 2.378 2.312 - 3TET H39 114 2.056 2.311 2.006 - 3TET H40 115 1.856 2.400 2.143 - 3TET H41 116 1.688 2.543 2.696 - 3TET H42 117 1.460 2.637 2.731 - 3TET H43 118 1.450 2.812 2.738 - 3TET H44 119 1.608 2.743 2.764 - 3TET H45 120 1.621 2.739 2.322 - 3TET H46 121 1.813 2.617 2.217 - 3TET H47 122 1.946 2.536 2.767 - 3TET H48 123 2.057 2.382 2.929 - 3TET H49 124 2.099 2.142 2.852 - 3TET H50 125 1.876 2.227 2.495 - 3TET H51 126 2.051 1.967 2.722 - 3TET H52 127 2.064 2.018 2.428 - 3TET H53 128 1.807 1.941 2.676 - 3TET H54 129 1.885 1.846 2.550 - 3TET H55 130 1.815 2.008 2.518 - 3TET H56 131 2.103 2.473 2.480 - 3TET H57 132 2.307 2.379 2.354 - 4TET C67 133 2.230 1.937 2.530 - 4TET O7 134 2.273 1.903 2.637 - 4TET C68 135 2.309 1.909 2.409 - 4TET C69 136 2.299 1.983 2.288 - 4TET C70 137 2.388 1.953 2.182 - 4TET C71 138 2.475 1.839 2.186 - 4TET C72 139 2.549 1.795 2.068 - 4TET C73 140 2.692 1.810 2.055 - 4TET C74 141 2.764 1.767 1.941 - 4TET C75 142 2.697 1.694 1.845 - 4TET O8 143 2.760 1.646 1.730 - 4TET C76 144 2.906 1.657 1.728 - 4TET C77 145 2.551 1.680 1.856 - 4TET C78 146 2.484 1.728 1.965 - 4TET C79 147 2.773 1.883 2.162 - 4TET C80 148 2.898 1.838 2.200 - 4TET C81 149 2.976 1.909 2.288 - 4TET C82 150 2.926 2.021 2.350 - 4TET C83 151 2.798 2.074 2.316 - 4TET C84 152 2.728 2.004 2.219 - 4TET C85 153 2.732 2.197 2.379 - 4TET N4 154 2.589 2.182 2.407 - 4TET C86 155 2.743 2.327 2.296 - 4TET C87 156 2.482 1.765 2.304 - 4TET C88 157 2.402 1.801 2.412 - 4TET H58 158 2.229 2.064 2.275 - 4TET H59 159 2.376 2.018 2.096 - 4TET H60 160 2.870 1.786 1.940 - 4TET H61 161 2.946 1.621 1.823 - 4TET H62 162 2.945 1.754 1.692 - 4TET H63 163 2.940 1.583 1.655 - 4TET H64 164 2.492 1.631 1.780 - 4TET H65 165 2.376 1.732 1.973 - 4TET H66 166 2.945 1.749 2.159 - 4TET H67 167 3.077 1.874 2.306 - 4TET H68 168 2.986 2.075 2.422 - 4TET H69 169 2.637 2.047 2.178 - 4TET H70 170 2.785 2.208 2.475 - 4TET H71 171 2.530 2.173 2.324 - 4TET H72 172 2.700 2.411 2.351 - 4TET H73 173 2.708 2.318 2.193 - 4TET H74 174 2.849 2.354 2.282 - 4TET H75 175 2.549 1.679 2.310 - 4TET H76 176 2.418 1.737 2.498 - 5CAP C89 177 2.118 2.390 1.506 - 5CAP O9 178 1.980 2.373 1.555 - 5CAP H77 179 2.118 2.365 1.400 - 5CAP H78 180 2.179 2.319 1.564 - 5CAP H79 181 2.149 2.493 1.523 - 6CAP C90 182 2.663 2.339 2.845 - 6CAP C91 183 2.547 2.294 2.754 - 6CAP C92 184 2.450 2.415 2.738 - 6CAP C93 185 2.473 2.171 2.823 - 6CAP O10 186 2.608 2.249 2.632 - 6CAP C94 187 2.530 2.214 2.525 - 6CAP O11 188 2.406 2.212 2.526 - 6CAP H80 189 2.731 2.256 2.866 - 6CAP H81 190 2.636 2.366 2.947 - 6CAP H82 191 2.721 2.419 2.799 - 6CAP H83 192 2.449 2.476 2.829 - 6CAP H84 193 2.345 2.388 2.722 - 6CAP H85 194 2.485 2.479 2.657 - 6CAP H86 195 2.481 2.171 2.933 - 6CAP H87 196 2.372 2.170 2.781 - 6CAP H88 197 2.527 2.079 2.799 - 4.33450 4.33450 4.33450 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 3800.0 - 197 - 1TET C1 1 1.650 2.100 1.570 - 1TET O1 2 1.711 2.190 1.511 - 1TET C2 3 1.533 2.147 1.655 - 1TET C3 4 1.442 2.048 1.685 - 1TET C4 5 1.331 2.080 1.766 - 1TET C5 6 1.334 2.196 1.843 - 1TET C6 7 1.234 2.228 1.942 - 1TET C7 8 1.268 2.280 2.068 - 1TET C8 9 1.161 2.325 2.151 - 1TET C9 10 1.026 2.331 2.097 - 1TET O2 11 0.925 2.382 2.174 - 1TET C10 12 0.820 2.285 2.209 - 1TET C11 13 1.002 2.273 1.975 - 1TET C12 14 1.102 2.221 1.894 - 1TET C13 15 1.397 2.287 2.126 - 1TET C14 16 1.443 2.394 2.202 - 1TET C15 17 1.570 2.399 2.257 - 1TET C16 18 1.652 2.291 2.248 - 1TET C17 19 1.609 2.175 2.176 - 1TET C18 20 1.489 2.179 2.111 - 1TET C19 21 1.701 2.058 2.163 - 1TET N1 22 1.776 2.078 2.041 - 1TET C20 23 1.625 1.929 2.155 - 1TET C21 24 1.432 2.299 1.811 - 1TET C22 25 1.529 2.268 1.725 - 1TET H1 26 1.442 1.948 1.642 - 1TET H2 27 1.259 2.004 1.798 - 1TET H3 28 1.174 2.359 2.253 - 1TET H4 29 0.764 2.254 2.120 - 1TET H5 30 0.754 2.310 2.293 - 1TET H6 31 0.880 2.200 2.241 - 1TET H7 32 0.898 2.269 1.946 - 1TET H8 33 1.086 2.186 1.792 - 1TET H9 34 1.371 2.474 2.218 - 1TET H10 35 1.602 2.475 2.327 - 1TET H11 36 1.749 2.290 2.301 - 1TET H12 37 1.455 2.095 2.050 - 1TET H13 38 1.771 2.054 2.246 - 1TET H14 39 1.727 2.107 1.957 - 1TET H15 40 1.693 1.846 2.175 - 1TET H16 41 1.576 1.914 2.059 - 1TET H17 42 1.547 1.936 2.232 - 1TET H18 43 1.422 2.396 1.860 - 1TET H19 44 1.603 2.345 1.708 - 2TET C23 45 1.911 2.051 2.027 - 2TET O3 46 1.972 2.004 2.122 - 2TET C24 47 1.973 2.073 1.898 - 2TET C25 48 1.922 2.173 1.816 - 2TET C26 49 1.986 2.201 1.694 - 2TET C27 50 2.093 2.121 1.644 - 2TET C28 51 2.154 2.142 1.509 - 2TET C29 52 2.290 2.118 1.471 - 2TET C30 53 2.332 2.131 1.335 - 2TET C31 54 2.238 2.158 1.237 - 2TET O4 55 2.262 2.178 1.103 - 2TET C32 56 2.397 2.197 1.057 - 2TET C33 57 2.105 2.174 1.273 - 2TET C34 58 2.063 2.171 1.406 - 2TET C35 59 2.397 2.082 1.566 - 2TET C36 60 2.470 1.966 1.534 - 2TET C37 61 2.566 1.922 1.629 - 2TET C38 62 2.594 1.999 1.744 - 2TET C39 63 2.517 2.117 1.771 - 2TET C40 64 2.422 2.160 1.681 - 2TET C41 65 2.544 2.186 1.908 - 2TET N2 66 2.421 2.206 1.980 - 2TET C42 67 2.615 2.312 1.886 - 2TET C43 68 2.134 2.018 1.730 - 2TET C44 69 2.083 2.006 1.855 - 2TET H20 70 1.844 2.241 1.846 - 2TET H21 71 1.954 2.283 1.632 - 2TET H22 72 2.437 2.129 1.309 - 2TET H23 73 2.465 2.112 1.066 - 2TET H24 74 2.441 2.283 1.108 - 2TET H25 75 2.388 2.224 0.951 - 2TET H26 76 2.031 2.186 1.194 - 2TET H27 77 1.957 2.192 1.415 - 2TET H28 78 2.447 1.914 1.441 - 2TET H29 79 2.616 1.826 1.617 - 2TET H30 80 2.655 1.963 1.826 - 2TET H31 81 2.364 2.248 1.707 - 2TET H32 82 2.601 2.114 1.969 - 2TET H33 83 2.332 2.198 1.932 - 2TET H34 84 2.548 2.388 1.844 - 2TET H35 85 2.695 2.302 1.812 - 2TET H36 86 2.657 2.338 1.983 - 2TET H37 87 2.210 1.949 1.697 - 2TET H38 88 2.120 1.934 1.927 - 3TET C45 89 2.419 2.246 2.114 - 3TET O5 90 2.518 2.246 2.181 - 3TET C46 91 2.300 2.315 2.175 - 3TET C47 92 2.176 2.313 2.111 - 3TET C48 93 2.062 2.378 2.158 - 3TET C49 94 2.069 2.465 2.267 - 3TET C50 95 1.955 2.546 2.310 - 3TET C51 96 1.926 2.569 2.443 - 3TET C52 97 1.827 2.666 2.475 - 3TET C53 98 1.759 2.737 2.379 - 3TET O6 99 1.663 2.824 2.428 - 3TET C54 100 1.574 2.884 2.332 - 3TET C55 101 1.785 2.705 2.251 - 3TET C56 102 1.878 2.608 2.213 - 3TET C57 103 1.984 2.488 2.551 - 3TET C58 104 2.043 2.553 2.664 - 3TET C59 105 2.088 2.475 2.774 - 3TET C60 106 2.082 2.338 2.773 - 3TET C61 107 2.040 2.269 2.654 - 3TET C62 108 1.985 2.348 2.545 - 3TET C63 109 2.050 2.117 2.642 - 3TET N3 110 2.148 2.083 2.539 - 3TET C64 111 1.913 2.049 2.614 - 3TET C65 112 2.194 2.472 2.328 - 3TET C66 113 2.305 2.399 2.284 - 3TET H39 114 2.170 2.253 2.021 - 3TET H40 115 1.969 2.368 2.103 - 3TET H41 116 1.801 2.681 2.578 - 3TET H42 117 1.496 2.814 2.299 - 3TET H43 118 1.630 2.927 2.249 - 3TET H44 119 1.519 2.965 2.381 - 3TET H45 120 1.720 2.746 2.173 - 3TET H46 121 1.896 2.587 2.109 - 3TET H47 122 2.056 2.660 2.665 - 3TET H48 123 2.133 2.536 2.851 - 3TET H49 124 2.122 2.291 2.864 - 3TET H50 125 1.931 2.300 2.464 - 3TET H51 126 2.081 2.083 2.741 - 3TET H52 127 2.190 2.158 2.483 - 3TET H53 128 1.929 1.943 2.595 - 3TET H54 129 1.855 2.098 2.535 - 3TET H55 130 1.846 2.061 2.701 - 3TET H56 131 2.218 2.532 2.415 - 3TET H57 132 2.399 2.407 2.337 - 4TET C67 133 2.221 1.967 2.551 - 4TET O7 134 2.206 1.899 2.650 - 4TET C68 135 2.304 1.918 2.438 - 4TET C69 136 2.284 1.967 2.308 - 4TET C70 137 2.373 1.932 2.207 - 4TET C71 138 2.480 1.853 2.233 - 4TET C72 139 2.564 1.805 2.120 - 4TET C73 140 2.704 1.819 2.130 - 4TET C74 141 2.781 1.758 2.026 - 4TET C75 142 2.722 1.698 1.916 - 4TET O8 143 2.795 1.641 1.813 - 4TET C76 144 2.915 1.711 1.784 - 4TET C77 145 2.583 1.692 1.911 - 4TET C78 146 2.503 1.742 2.011 - 4TET C79 147 2.770 1.884 2.244 - 4TET C80 148 2.868 1.805 2.307 - 4TET C81 149 2.933 1.852 2.424 - 4TET C82 150 2.905 1.984 2.466 - 4TET C83 151 2.808 2.060 2.406 - 4TET C84 152 2.739 2.009 2.292 - 4TET C85 153 2.775 2.195 2.469 - 4TET N4 154 2.633 2.234 2.480 - 4TET C86 155 2.849 2.307 2.388 - 4TET C87 156 2.497 1.801 2.360 - 4TET C88 157 2.409 1.831 2.463 - 4TET H58 158 2.200 2.033 2.289 - 4TET H59 159 2.351 1.967 2.106 - 4TET H60 160 2.889 1.760 2.041 - 4TET H61 161 2.993 1.694 1.859 - 4TET H62 162 2.905 1.820 1.772 - 4TET H63 163 2.954 1.670 1.690 - 4TET H64 164 2.540 1.648 1.821 - 4TET H65 165 2.394 1.745 2.011 - 4TET H66 166 2.883 1.700 2.279 - 4TET H67 167 3.011 1.802 2.479 - 4TET H68 168 2.952 2.026 2.554 - 4TET H69 169 2.656 2.067 2.253 - 4TET H70 170 2.818 2.192 2.570 - 4TET H71 171 2.584 2.240 2.391 - 4TET H72 172 2.954 2.281 2.377 - 4TET H73 173 2.836 2.406 2.433 - 4TET H74 174 2.806 2.323 2.289 - 4TET H75 175 2.583 1.738 2.381 - 4TET H76 176 2.428 1.789 2.560 - 5CAP C89 177 1.806 1.926 1.499 - 5CAP O9 178 1.684 1.969 1.565 - 5CAP H77 179 1.803 1.820 1.475 - 5CAP H78 180 1.896 1.950 1.556 - 5CAP H79 181 1.820 1.988 1.410 - 6CAP C90 182 2.576 2.192 2.961 - 6CAP C91 183 2.501 2.217 2.826 - 6CAP C92 184 2.440 2.361 2.846 - 6CAP C93 185 2.390 2.118 2.818 - 6CAP O10 186 2.588 2.206 2.713 - 6CAP C94 187 2.544 2.229 2.586 - 6CAP O11 188 2.428 2.249 2.551 - 6CAP H80 189 2.616 2.091 2.965 - 6CAP H81 190 2.507 2.204 3.046 - 6CAP H82 191 2.662 2.260 2.966 - 6CAP H83 192 2.375 2.354 2.934 - 6CAP H84 193 2.370 2.390 2.766 - 6CAP H85 194 2.520 2.437 2.844 - 6CAP H86 195 2.304 2.161 2.766 - 6CAP H87 196 2.419 2.026 2.768 - 6CAP H88 197 2.353 2.091 2.917 - 4.32093 4.32093 4.32093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4000.0 - 197 - 1TET C1 1 1.942 2.364 1.671 - 1TET O1 2 2.038 2.406 1.729 - 1TET C2 3 1.811 2.356 1.746 - 1TET C3 4 1.696 2.292 1.687 - 1TET C4 5 1.565 2.300 1.749 - 1TET C5 6 1.553 2.370 1.864 - 1TET C6 7 1.419 2.400 1.917 - 1TET C7 8 1.384 2.387 2.055 - 1TET C8 9 1.258 2.421 2.094 - 1TET C9 10 1.161 2.466 2.010 - 1TET O2 11 1.040 2.499 2.068 - 1TET C10 12 0.927 2.527 1.981 - 1TET C11 13 1.188 2.480 1.873 - 1TET C12 14 1.321 2.450 1.837 - 1TET C13 15 1.476 2.323 2.155 - 1TET C14 16 1.505 2.380 2.280 - 1TET C15 17 1.575 2.301 2.377 - 1TET C16 18 1.624 2.174 2.346 - 1TET C17 19 1.598 2.115 2.221 - 1TET C18 20 1.524 2.189 2.129 - 1TET C19 21 1.664 1.986 2.192 - 1TET N1 22 1.752 1.993 2.075 - 1TET C20 23 1.563 1.879 2.161 - 1TET C21 24 1.668 2.433 1.922 - 1TET C22 25 1.792 2.433 1.863 - 1TET H1 26 1.704 2.242 1.592 - 1TET H2 27 1.480 2.252 1.702 - 1TET H3 28 1.226 2.404 2.196 - 1TET H4 29 0.899 2.444 1.915 - 1TET H5 30 0.951 2.615 1.920 - 1TET H6 31 0.832 2.538 2.036 - 1TET H7 32 1.124 2.515 1.794 - 1TET H8 33 1.338 2.462 1.730 - 1TET H9 34 1.470 2.480 2.301 - 1TET H10 35 1.598 2.349 2.472 - 1TET H11 36 1.684 2.120 2.417 - 1TET H12 37 1.498 2.148 2.032 - 1TET H13 38 1.717 1.956 2.282 - 1TET H14 39 1.711 2.013 1.984 - 1TET H15 40 1.511 1.864 2.255 - 1TET H16 41 1.620 1.789 2.135 - 1TET H17 42 1.493 1.903 2.081 - 1TET H18 43 1.651 2.494 2.011 - 1TET H19 44 1.877 2.478 1.911 - 2TET C23 45 1.889 1.973 2.080 - 2TET O3 46 1.944 1.949 2.185 - 2TET C24 47 1.960 1.970 1.952 - 2TET C25 48 1.909 2.014 1.834 - 2TET C26 49 1.969 2.001 1.709 - 2TET C27 50 2.095 1.938 1.704 - 2TET C28 51 2.161 1.913 1.572 - 2TET C29 52 2.294 1.944 1.552 - 2TET C30 53 2.355 1.911 1.431 - 2TET C31 54 2.284 1.853 1.325 - 2TET O4 55 2.333 1.817 1.202 - 2TET C32 56 2.465 1.772 1.193 - 2TET C33 57 2.147 1.826 1.340 - 2TET C34 58 2.087 1.852 1.462 - 2TET C35 59 2.379 2.013 1.649 - 2TET C36 60 2.495 1.951 1.698 - 2TET C37 61 2.590 2.011 1.786 - 2TET C38 62 2.553 2.137 1.840 - 2TET C39 63 2.435 2.205 1.797 - 2TET C40 64 2.350 2.144 1.701 - 2TET C41 65 2.406 2.338 1.859 - 2TET N2 66 2.281 2.327 1.930 - 2TET C42 67 2.387 2.452 1.752 - 2TET C43 68 2.149 1.892 1.825 - 2TET C44 69 2.087 1.910 1.946 - 2TET H20 70 1.812 2.063 1.829 - 2TET H21 71 1.923 2.037 1.618 - 2TET H22 72 2.458 1.935 1.409 - 2TET H23 73 2.531 1.854 1.165 - 2TET H24 74 2.467 1.697 1.112 - 2TET H25 75 2.494 1.730 1.290 - 2TET H26 76 2.080 1.793 1.261 - 2TET H27 77 1.980 1.838 1.474 - 2TET H28 78 2.514 1.851 1.660 - 2TET H29 79 2.678 1.956 1.818 - 2TET H30 80 2.633 2.182 1.898 - 2TET H31 81 2.257 2.189 1.667 - 2TET H32 82 2.483 2.365 1.931 - 2TET H33 83 2.196 2.371 1.895 - 2TET H34 84 2.355 2.546 1.798 - 2TET H35 85 2.312 2.423 1.678 - 2TET H36 86 2.480 2.476 1.699 - 2TET H37 87 2.249 1.851 1.817 - 2TET H38 88 2.137 1.876 2.036 - 3TET C45 89 2.274 2.296 2.066 - 3TET O5 90 2.373 2.255 2.123 - 3TET C46 91 2.162 2.335 2.152 - 3TET C47 92 2.031 2.316 2.117 - 3TET C48 93 1.924 2.360 2.200 - 3TET C49 94 1.953 2.416 2.329 - 3TET C50 95 1.848 2.484 2.408 - 3TET C51 96 1.828 2.474 2.545 - 3TET C52 97 1.732 2.553 2.610 - 3TET C53 98 1.646 2.641 2.539 - 3TET O6 99 1.555 2.732 2.588 - 3TET C54 100 1.502 2.694 2.716 - 3TET C55 101 1.669 2.652 2.404 - 3TET C56 102 1.771 2.579 2.342 - 3TET C57 103 1.912 2.384 2.622 - 3TET C58 104 1.972 2.433 2.742 - 3TET C59 105 2.055 2.349 2.820 - 3TET C60 106 2.068 2.213 2.783 - 3TET C61 107 2.012 2.164 2.667 - 3TET C62 108 1.933 2.250 2.593 - 3TET C63 109 2.030 2.014 2.625 - 3TET N3 110 2.142 2.000 2.536 - 3TET C64 111 1.911 1.949 2.564 - 3TET C65 112 2.089 2.421 2.367 - 3TET C66 113 2.192 2.388 2.280 - 3TET H39 114 1.997 2.278 2.021 - 3TET H40 115 1.823 2.352 2.161 - 3TET H41 116 1.720 2.541 2.717 - 3TET H42 117 1.577 2.712 2.794 - 3TET H43 118 1.480 2.587 2.728 - 3TET H44 119 1.412 2.751 2.737 - 3TET H45 120 1.615 2.729 2.351 - 3TET H46 121 1.791 2.596 2.236 - 3TET H47 122 1.964 2.537 2.773 - 3TET H48 123 2.105 2.380 2.912 - 3TET H49 124 2.123 2.150 2.851 - 3TET H50 125 1.890 2.210 2.501 - 3TET H51 126 2.065 1.963 2.716 - 3TET H52 127 2.163 2.084 2.481 - 3TET H53 128 1.907 1.843 2.589 - 3TET H54 129 1.915 1.957 2.454 - 3TET H55 130 1.820 1.990 2.608 - 3TET H56 131 2.116 2.464 2.464 - 3TET H57 132 2.294 2.392 2.316 - 4TET C67 133 2.209 1.880 2.515 - 4TET O7 134 2.206 1.785 2.595 - 4TET C68 135 2.308 1.871 2.402 - 4TET C69 136 2.298 1.945 2.282 - 4TET C70 137 2.388 1.931 2.176 - 4TET C71 138 2.485 1.827 2.175 - 4TET C72 139 2.577 1.796 2.064 - 4TET C73 140 2.715 1.836 2.071 - 4TET C74 141 2.800 1.787 1.966 - 4TET C75 142 2.758 1.700 1.864 - 4TET O8 143 2.842 1.658 1.765 - 4TET C76 144 2.817 1.717 1.635 - 4TET C77 145 2.622 1.667 1.864 - 4TET C78 146 2.533 1.711 1.958 - 4TET C79 147 2.774 1.923 2.180 - 4TET C80 148 2.874 1.876 2.261 - 4TET C81 149 2.928 1.960 2.359 - 4TET C82 150 2.869 2.084 2.385 - 4TET C83 151 2.753 2.129 2.310 - 4TET C84 152 2.710 2.045 2.205 - 4TET C85 153 2.679 2.252 2.350 - 4TET N4 154 2.538 2.219 2.368 - 4TET C86 155 2.683 2.357 2.237 - 4TET C87 156 2.494 1.753 2.291 - 4TET C88 157 2.406 1.772 2.400 - 4TET H58 158 2.224 2.023 2.275 - 4TET H59 159 2.372 1.997 2.092 - 4TET H60 160 2.904 1.818 1.961 - 4TET H61 161 2.866 1.814 1.622 - 4TET H62 162 2.712 1.712 1.603 - 4TET H63 163 2.864 1.647 1.565 - 4TET H64 164 2.596 1.609 1.776 - 4TET H65 165 2.433 1.669 1.952 - 4TET H66 166 2.921 1.779 2.253 - 4TET H67 167 3.009 1.925 2.422 - 4TET H68 168 2.919 2.149 2.456 - 4TET H69 169 2.627 2.074 2.143 - 4TET H70 170 2.729 2.290 2.440 - 4TET H71 171 2.477 2.217 2.286 - 4TET H72 172 2.609 2.433 2.262 - 4TET H73 173 2.645 2.314 2.144 - 4TET H74 174 2.785 2.396 2.221 - 4TET H75 175 2.583 1.693 2.302 - 4TET H76 176 2.418 1.701 2.481 - 5CAP C89 177 2.062 2.320 1.464 - 5CAP O9 178 1.937 2.320 1.540 - 5CAP H77 179 2.103 2.221 1.443 - 5CAP H78 180 2.139 2.382 1.510 - 5CAP H79 181 2.038 2.367 1.367 - 6CAP C90 182 2.585 2.405 2.797 - 6CAP C91 183 2.480 2.335 2.711 - 6CAP C92 184 2.358 2.427 2.691 - 6CAP C93 185 2.441 2.209 2.785 - 6CAP O10 186 2.537 2.299 2.587 - 6CAP C94 187 2.469 2.238 2.485 - 6CAP O11 188 2.357 2.193 2.483 - 6CAP H80 189 2.653 2.329 2.838 - 6CAP H81 190 2.540 2.454 2.884 - 6CAP H82 191 2.637 2.474 2.729 - 6CAP H83 192 2.331 2.486 2.779 - 6CAP H84 193 2.273 2.370 2.654 - 6CAP H85 194 2.389 2.505 2.620 - 6CAP H86 195 2.369 2.142 2.736 - 6CAP H87 196 2.527 2.144 2.804 - 6CAP H88 197 2.402 2.236 2.883 - 4.32535 4.32535 4.32535 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4200.0 - 197 - 1TET C1 1 1.784 2.356 1.553 - 1TET O1 2 1.860 2.442 1.588 - 1TET C2 3 1.655 2.336 1.634 - 1TET C3 4 1.572 2.226 1.597 - 1TET C4 5 1.450 2.211 1.659 - 1TET C5 6 1.411 2.294 1.763 - 1TET C6 7 1.279 2.281 1.821 - 1TET C7 8 1.260 2.292 1.963 - 1TET C8 9 1.128 2.275 2.011 - 1TET C9 10 1.021 2.243 1.932 - 1TET O2 11 0.906 2.219 2.000 - 1TET C10 12 0.834 2.104 1.957 - 1TET C11 13 1.044 2.226 1.793 - 1TET C12 14 1.170 2.249 1.736 - 1TET C13 15 1.359 2.321 2.063 - 1TET C14 16 1.345 2.423 2.154 - 1TET C15 17 1.432 2.441 2.254 - 1TET C16 18 1.535 2.353 2.278 - 1TET C17 19 1.556 2.244 2.193 - 1TET C18 20 1.468 2.230 2.085 - 1TET C19 21 1.660 2.140 2.223 - 1TET N1 22 1.748 2.126 2.109 - 1TET C20 23 1.597 2.007 2.257 - 1TET C21 24 1.494 2.407 1.794 - 1TET C22 25 1.612 2.426 1.735 - 1TET H1 26 1.596 2.147 1.527 - 1TET H2 27 1.380 2.136 1.625 - 1TET H3 28 1.112 2.290 2.117 - 1TET H4 29 0.734 2.138 1.927 - 1TET H5 30 0.825 2.028 2.034 - 1TET H6 31 0.884 2.055 1.873 - 1TET H7 32 0.957 2.199 1.734 - 1TET H8 33 1.176 2.238 1.629 - 1TET H9 34 1.263 2.490 2.128 - 1TET H10 35 1.425 2.522 2.326 - 1TET H11 36 1.608 2.358 2.358 - 1TET H12 37 1.473 2.147 2.015 - 1TET H13 38 1.720 2.173 2.308 - 1TET H14 39 1.711 2.103 2.017 - 1TET H15 40 1.670 1.927 2.272 - 1TET H16 41 1.529 1.983 2.175 - 1TET H17 42 1.544 2.016 2.353 - 1TET H18 43 1.457 2.474 1.871 - 1TET H19 44 1.672 2.509 1.769 - 2TET C23 45 1.888 2.123 2.118 - 2TET O3 46 1.938 2.117 2.227 - 2TET C24 47 1.961 2.116 1.995 - 2TET C25 48 1.923 2.185 1.879 - 2TET C26 49 1.996 2.168 1.763 - 2TET C27 50 2.098 2.080 1.752 - 2TET C28 51 2.165 2.053 1.622 - 2TET C29 52 2.304 2.031 1.599 - 2TET C30 53 2.345 1.992 1.463 - 2TET C31 54 2.252 1.970 1.359 - 2TET O4 55 2.303 1.922 1.237 - 2TET C32 56 2.213 1.864 1.136 - 2TET C33 57 2.123 1.996 1.386 - 2TET C34 58 2.078 2.037 1.512 - 2TET C35 59 2.416 2.054 1.698 - 2TET C36 60 2.529 1.973 1.700 - 2TET C37 61 2.637 1.989 1.792 - 2TET C38 62 2.632 2.104 1.867 - 2TET C39 63 2.523 2.194 1.863 - 2TET C40 64 2.410 2.163 1.784 - 2TET C41 65 2.525 2.321 1.946 - 2TET N2 66 2.397 2.346 2.014 - 2TET C42 67 2.560 2.441 1.858 - 2TET C43 68 2.140 2.010 1.867 - 2TET C44 69 2.072 2.033 1.990 - 2TET H20 70 1.835 2.247 1.872 - 2TET H21 71 1.969 2.219 1.671 - 2TET H22 72 2.450 1.976 1.444 - 2TET H23 73 2.266 1.821 1.051 - 2TET H24 74 2.137 1.935 1.105 - 2TET H25 75 2.157 1.779 1.176 - 2TET H26 76 2.047 1.982 1.309 - 2TET H27 77 1.971 2.045 1.521 - 2TET H28 78 2.533 1.889 1.633 - 2TET H29 79 2.726 1.927 1.782 - 2TET H30 80 2.719 2.131 1.926 - 2TET H31 81 2.326 2.231 1.781 - 2TET H32 82 2.609 2.314 2.017 - 2TET H33 83 2.314 2.350 1.955 - 2TET H34 84 2.577 2.531 1.917 - 2TET H35 85 2.471 2.457 1.796 - 2TET H36 86 2.639 2.428 1.784 - 2TET H37 87 2.220 1.937 1.863 - 2TET H38 88 2.109 1.986 2.080 - 3TET C45 89 2.386 2.381 2.149 - 3TET O5 90 2.480 2.362 2.225 - 3TET C46 91 2.254 2.417 2.208 - 3TET C47 92 2.133 2.409 2.130 - 3TET C48 93 2.009 2.441 2.193 - 3TET C49 94 2.004 2.490 2.323 - 3TET C50 95 1.873 2.552 2.371 - 3TET C51 96 1.807 2.530 2.493 - 3TET C52 97 1.691 2.595 2.529 - 3TET C53 98 1.633 2.692 2.445 - 3TET O6 99 1.530 2.773 2.477 - 3TET C54 100 1.446 2.737 2.588 - 3TET C55 101 1.700 2.721 2.326 - 3TET C56 102 1.818 2.649 2.294 - 3TET C57 103 1.855 2.422 2.586 - 3TET C58 104 1.872 2.452 2.723 - 3TET C59 105 1.912 2.355 2.819 - 3TET C60 106 1.960 2.236 2.770 - 3TET C61 107 1.944 2.200 2.638 - 3TET C62 108 1.891 2.294 2.545 - 3TET C63 109 1.987 2.060 2.594 - 3TET N3 110 2.095 2.065 2.497 - 3TET C64 111 1.870 1.978 2.531 - 3TET C65 112 2.121 2.475 2.401 - 3TET C66 113 2.249 2.441 2.343 - 3TET H39 114 2.137 2.377 2.026 - 3TET H40 115 1.915 2.444 2.138 - 3TET H41 116 1.644 2.574 2.624 - 3TET H42 117 1.508 2.725 2.677 - 3TET H43 118 1.387 2.648 2.562 - 3TET H44 119 1.379 2.822 2.608 - 3TET H45 120 1.660 2.801 2.265 - 3TET H46 121 1.871 2.679 2.204 - 3TET H47 122 1.854 2.552 2.762 - 3TET H48 123 1.918 2.374 2.925 - 3TET H49 124 1.998 2.166 2.842 - 3TET H50 125 1.884 2.264 2.440 - 3TET H51 126 2.019 2.011 2.688 - 3TET H52 127 2.073 2.081 2.399 - 3TET H53 128 1.776 1.985 2.589 - 3TET H54 129 1.901 1.875 2.513 - 3TET H55 130 1.849 2.012 2.430 - 3TET H56 131 2.134 2.498 2.507 - 3TET H57 132 2.343 2.432 2.395 - 4TET C67 133 2.220 2.013 2.525 - 4TET O7 134 2.246 1.983 2.641 - 4TET C68 135 2.312 1.979 2.422 - 4TET C69 136 2.300 2.033 2.292 - 4TET C70 137 2.378 1.995 2.187 - 4TET C71 138 2.477 1.902 2.210 - 4TET C72 139 2.547 1.834 2.101 - 4TET C73 140 2.689 1.835 2.097 - 4TET C74 141 2.748 1.761 1.997 - 4TET C75 142 2.674 1.695 1.895 - 4TET O8 143 2.725 1.623 1.789 - 4TET C76 144 2.839 1.542 1.812 - 4TET C77 145 2.534 1.699 1.894 - 4TET C78 146 2.474 1.779 2.000 - 4TET C79 147 2.774 1.895 2.202 - 4TET C80 148 2.878 1.820 2.260 - 4TET C81 149 2.969 1.883 2.344 - 4TET C82 150 2.955 2.012 2.387 - 4TET C83 151 2.846 2.089 2.338 - 4TET C84 152 2.763 2.031 2.238 - 4TET C85 153 2.829 2.231 2.382 - 4TET N4 154 2.695 2.266 2.433 - 4TET C86 155 2.856 2.322 2.265 - 4TET C87 156 2.496 1.856 2.338 - 4TET C88 157 2.421 1.890 2.445 - 4TET H58 158 2.224 2.108 2.271 - 4TET H59 159 2.360 2.037 2.088 - 4TET H60 160 2.856 1.749 1.996 - 4TET H61 161 2.860 1.478 1.726 - 4TET H62 162 2.836 1.482 1.902 - 4TET H63 163 2.928 1.607 1.815 - 4TET H64 164 2.488 1.649 1.810 - 4TET H65 165 2.365 1.785 2.007 - 4TET H66 166 2.897 1.722 2.218 - 4TET H67 167 3.048 1.817 2.376 - 4TET H68 168 3.024 2.048 2.463 - 4TET H69 169 2.686 2.100 2.205 - 4TET H70 170 2.908 2.258 2.452 - 4TET H71 171 2.618 2.270 2.366 - 4TET H72 172 2.865 2.425 2.299 - 4TET H73 173 2.782 2.315 2.185 - 4TET H74 174 2.953 2.298 2.221 - 4TET H75 175 2.577 1.789 2.363 - 4TET H76 176 2.434 1.841 2.542 - 5CAP C89 177 1.919 2.306 1.362 - 5CAP O9 178 1.795 2.289 1.435 - 5CAP H77 179 2.015 2.279 1.407 - 5CAP H78 180 1.925 2.414 1.340 - 5CAP H79 181 1.917 2.249 1.269 - 6CAP C90 182 2.862 2.099 2.811 - 6CAP C91 183 2.723 2.133 2.766 - 6CAP C92 184 2.632 2.189 2.875 - 6CAP C93 185 2.660 2.006 2.718 - 6CAP O10 186 2.756 2.233 2.659 - 6CAP C94 187 2.664 2.246 2.564 - 6CAP O11 188 2.548 2.266 2.581 - 6CAP H80 189 2.866 2.029 2.895 - 6CAP H81 190 2.913 2.189 2.845 - 6CAP H82 191 2.919 2.056 2.728 - 6CAP H83 192 2.624 2.120 2.960 - 6CAP H84 193 2.530 2.214 2.846 - 6CAP H85 194 2.680 2.281 2.912 - 6CAP H86 195 2.554 2.028 2.701 - 6CAP H87 196 2.706 1.971 2.625 - 6CAP H88 197 2.669 1.937 2.803 - 4.32634 4.32634 4.32634 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4400.0 - 197 - 1TET C1 1 1.680 2.119 1.576 - 1TET O1 2 1.729 2.221 1.527 - 1TET C2 3 1.570 2.137 1.671 - 1TET C3 4 1.480 2.038 1.701 - 1TET C4 5 1.377 2.059 1.795 - 1TET C5 6 1.355 2.180 1.859 - 1TET C6 7 1.240 2.199 1.951 - 1TET C7 8 1.257 2.250 2.084 - 1TET C8 9 1.140 2.258 2.160 - 1TET C9 10 1.020 2.201 2.121 - 1TET O2 11 0.914 2.196 2.209 - 1TET C10 12 0.816 2.088 2.190 - 1TET C11 13 1.010 2.149 1.994 - 1TET C12 14 1.116 2.155 1.907 - 1TET C13 15 1.387 2.286 2.140 - 1TET C14 16 1.397 2.401 2.215 - 1TET C15 17 1.515 2.430 2.281 - 1TET C16 18 1.628 2.345 2.271 - 1TET C17 19 1.621 2.230 2.188 - 1TET C18 20 1.499 2.202 2.122 - 1TET C19 21 1.740 2.138 2.184 - 1TET N1 22 1.804 2.162 2.061 - 1TET C20 23 1.705 1.993 2.215 - 1TET C21 24 1.441 2.283 1.832 - 1TET C22 25 1.549 2.262 1.739 - 1TET H1 26 1.493 1.945 1.647 - 1TET H2 27 1.308 1.980 1.820 - 1TET H3 28 1.137 2.305 2.257 - 1TET H4 29 0.866 1.992 2.171 - 1TET H5 30 0.747 2.118 2.111 - 1TET H6 31 0.756 2.071 2.280 - 1TET H7 32 0.919 2.102 1.958 - 1TET H8 33 1.117 2.111 1.808 - 1TET H9 34 1.313 2.468 2.233 - 1TET H10 35 1.511 2.521 2.339 - 1TET H11 36 1.721 2.372 2.321 - 1TET H12 37 1.486 2.114 2.058 - 1TET H13 38 1.806 2.176 2.262 - 1TET H14 39 1.751 2.184 1.977 - 1TET H15 40 1.803 1.944 2.225 - 1TET H16 41 1.644 1.950 2.135 - 1TET H17 42 1.644 1.986 2.305 - 1TET H18 43 1.419 2.378 1.879 - 1TET H19 44 1.614 2.339 1.698 - 2TET C23 45 1.938 2.131 2.042 - 2TET O3 46 2.001 2.083 2.138 - 2TET C24 47 2.002 2.148 1.904 - 2TET C25 48 1.957 2.242 1.806 - 2TET C26 49 2.030 2.254 1.685 - 2TET C27 50 2.134 2.166 1.652 - 2TET C28 51 2.188 2.162 1.517 - 2TET C29 52 2.326 2.131 1.487 - 2TET C30 53 2.364 2.114 1.352 - 2TET C31 54 2.270 2.123 1.247 - 2TET O4 55 2.320 2.095 1.123 - 2TET C32 56 2.232 2.071 1.013 - 2TET C33 57 2.142 2.165 1.275 - 2TET C34 58 2.105 2.192 1.407 - 2TET C35 59 2.436 2.109 1.589 - 2TET C36 60 2.518 1.997 1.576 - 2TET C37 61 2.603 1.952 1.674 - 2TET C38 62 2.616 2.031 1.791 - 2TET C39 63 2.548 2.151 1.803 - 2TET C40 64 2.459 2.196 1.697 - 2TET C41 65 2.576 2.238 1.924 - 2TET N2 66 2.448 2.281 1.983 - 2TET C42 67 2.664 2.356 1.886 - 2TET C43 68 2.178 2.072 1.745 - 2TET C44 69 2.112 2.066 1.869 - 2TET H20 70 1.874 2.309 1.824 - 2TET H21 71 1.997 2.327 1.614 - 2TET H22 72 2.465 2.087 1.323 - 2TET H23 73 2.148 2.007 1.043 - 2TET H24 74 2.287 2.011 0.940 - 2TET H25 75 2.190 2.166 0.978 - 2TET H26 76 2.067 2.177 1.197 - 2TET H27 77 2.007 2.233 1.427 - 2TET H28 78 2.512 1.933 1.489 - 2TET H29 79 2.655 1.859 1.659 - 2TET H30 80 2.673 1.990 1.875 - 2TET H31 81 2.392 2.281 1.701 - 2TET H32 82 2.631 2.178 1.998 - 2TET H33 83 2.362 2.282 1.928 - 2TET H34 84 2.689 2.418 1.972 - 2TET H35 85 2.607 2.426 1.826 - 2TET H36 86 2.759 2.323 1.843 - 2TET H37 87 2.252 1.993 1.732 - 2TET H38 88 2.153 1.987 1.932 - 3TET C45 89 2.428 2.308 2.116 - 3TET O5 90 2.529 2.305 2.183 - 3TET C46 91 2.301 2.377 2.159 - 3TET C47 92 2.182 2.376 2.086 - 3TET C48 93 2.066 2.439 2.135 - 3TET C49 94 2.068 2.501 2.263 - 3TET C50 95 1.952 2.577 2.308 - 3TET C51 96 1.903 2.573 2.440 - 3TET C52 97 1.800 2.669 2.479 - 3TET C53 98 1.747 2.760 2.391 - 3TET O6 99 1.644 2.839 2.441 - 3TET C54 100 1.627 2.961 2.365 - 3TET C55 101 1.804 2.769 2.267 - 3TET C56 102 1.908 2.684 2.227 - 3TET C57 103 1.938 2.482 2.550 - 3TET C58 104 1.976 2.534 2.673 - 3TET C59 105 2.032 2.452 2.775 - 3TET C60 106 2.038 2.317 2.752 - 3TET C61 107 1.986 2.257 2.634 - 3TET C62 108 1.944 2.341 2.532 - 3TET C63 109 1.990 2.106 2.623 - 3TET N3 110 2.095 2.075 2.530 - 3TET C64 111 1.858 2.037 2.572 - 3TET C65 112 2.184 2.493 2.342 - 3TET C66 113 2.299 2.433 2.288 - 3TET H39 114 2.184 2.337 1.984 - 3TET H40 115 1.971 2.439 2.081 - 3TET H41 116 1.752 2.662 2.576 - 3TET H42 117 1.559 3.034 2.414 - 3TET H43 118 1.587 2.942 2.265 - 3TET H44 119 1.725 3.008 2.358 - 3TET H45 120 1.779 2.848 2.196 - 3TET H46 121 1.949 2.698 2.128 - 3TET H47 122 1.982 2.640 2.693 - 3TET H48 123 2.076 2.490 2.867 - 3TET H49 124 2.077 2.254 2.832 - 3TET H50 125 1.913 2.301 2.436 - 3TET H51 126 2.009 2.053 2.716 - 3TET H52 127 2.142 2.151 2.481 - 3TET H53 128 1.859 2.031 2.463 - 3TET H54 129 1.772 2.093 2.609 - 3TET H55 130 1.858 1.936 2.615 - 3TET H56 131 2.183 2.551 2.434 - 3TET H57 132 2.388 2.427 2.350 - 4TET C67 133 2.162 1.952 2.530 - 4TET O7 134 2.135 1.866 2.609 - 4TET C68 135 2.267 1.925 2.426 - 4TET C69 136 2.266 1.993 2.304 - 4TET C70 137 2.358 1.960 2.206 - 4TET C71 138 2.454 1.859 2.225 - 4TET C72 139 2.542 1.813 2.119 - 4TET C73 140 2.685 1.816 2.137 - 4TET C74 141 2.759 1.765 2.025 - 4TET C75 142 2.701 1.709 1.910 - 4TET O8 143 2.775 1.662 1.803 - 4TET C76 144 2.918 1.654 1.808 - 4TET C77 145 2.564 1.697 1.903 - 4TET C78 146 2.484 1.754 2.001 - 4TET C79 147 2.758 1.880 2.253 - 4TET C80 148 2.878 1.824 2.295 - 4TET C81 149 2.949 1.888 2.401 - 4TET C82 150 2.911 2.008 2.457 - 4TET C83 151 2.790 2.063 2.409 - 4TET C84 152 2.715 2.004 2.310 - 4TET C85 153 2.749 2.196 2.465 - 4TET N4 154 2.605 2.214 2.458 - 4TET C86 155 2.818 2.309 2.393 - 4TET C87 156 2.459 1.796 2.352 - 4TET C88 157 2.375 1.835 2.454 - 4TET H58 158 2.201 2.074 2.276 - 4TET H59 159 2.360 2.011 2.110 - 4TET H60 160 2.867 1.765 2.026 - 4TET H61 161 2.962 1.753 1.825 - 4TET H62 162 2.957 1.619 1.712 - 4TET H63 163 2.948 1.587 1.889 - 4TET H64 164 2.512 1.656 1.817 - 4TET H65 165 2.377 1.752 1.985 - 4TET H66 166 2.915 1.732 2.252 - 4TET H67 167 3.039 1.835 2.434 - 4TET H68 168 2.958 2.057 2.542 - 4TET H69 169 2.622 2.042 2.269 - 4TET H70 170 2.789 2.203 2.567 - 4TET H71 171 2.556 2.217 2.368 - 4TET H72 172 2.780 2.308 2.290 - 4TET H73 173 2.927 2.308 2.397 - 4TET H74 174 2.796 2.404 2.442 - 4TET H75 175 2.525 1.713 2.375 - 4TET H76 176 2.385 1.797 2.555 - 5CAP C89 177 1.839 1.965 1.470 - 5CAP O9 178 1.707 1.986 1.531 - 5CAP H77 179 1.921 1.980 1.541 - 5CAP H78 180 1.850 2.037 1.388 - 5CAP H79 181 1.846 1.864 1.430 - 6CAP C90 182 2.604 2.100 2.902 - 6CAP C91 183 2.500 2.138 2.791 - 6CAP C92 184 2.455 2.283 2.810 - 6CAP C93 185 2.376 2.049 2.794 - 6CAP O10 186 2.580 2.131 2.674 - 6CAP C94 187 2.526 2.169 2.557 - 6CAP O11 188 2.409 2.178 2.527 - 6CAP H80 189 2.568 2.127 3.002 - 6CAP H81 190 2.691 2.164 2.884 - 6CAP H82 191 2.636 1.996 2.895 - 6CAP H83 192 2.402 2.291 2.906 - 6CAP H84 193 2.385 2.322 2.734 - 6CAP H85 194 2.538 2.352 2.821 - 6CAP H86 195 2.298 2.090 2.728 - 6CAP H87 196 2.401 1.948 2.761 - 6CAP H88 197 2.334 2.049 2.895 - 4.32502 4.32502 4.32502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4600.0 - 197 - 1TET C1 1 1.629 2.160 1.502 - 1TET O1 2 1.706 2.254 1.485 - 1TET C2 3 1.535 2.181 1.618 - 1TET C3 4 1.447 2.073 1.651 - 1TET C4 5 1.349 2.094 1.754 - 1TET C5 6 1.334 2.215 1.828 - 1TET C6 7 1.239 2.231 1.937 - 1TET C7 8 1.266 2.287 2.062 - 1TET C8 9 1.167 2.311 2.150 - 1TET C9 10 1.035 2.284 2.127 - 1TET O2 11 0.944 2.316 2.224 - 1TET C10 12 0.807 2.291 2.203 - 1TET C11 13 1.009 2.228 2.003 - 1TET C12 14 1.104 2.202 1.910 - 1TET C13 15 1.400 2.315 2.110 - 1TET C14 16 1.437 2.446 2.140 - 1TET C15 17 1.569 2.475 2.170 - 1TET C16 18 1.665 2.375 2.186 - 1TET C17 19 1.627 2.242 2.160 - 1TET C18 20 1.492 2.216 2.126 - 1TET C19 21 1.736 2.133 2.173 - 1TET N1 22 1.799 2.143 2.041 - 1TET C20 23 1.684 1.994 2.204 - 1TET C21 24 1.417 2.319 1.786 - 1TET C22 25 1.522 2.302 1.687 - 1TET H1 26 1.454 1.983 1.592 - 1TET H2 27 1.289 2.010 1.788 - 1TET H3 28 1.195 2.342 2.250 - 1TET H4 29 0.794 2.183 2.207 - 1TET H5 30 0.772 2.325 2.105 - 1TET H6 31 0.753 2.341 2.285 - 1TET H7 32 0.904 2.206 1.984 - 1TET H8 33 1.084 2.159 1.812 - 1TET H9 34 1.368 2.528 2.125 - 1TET H10 35 1.597 2.576 2.194 - 1TET H11 36 1.767 2.401 2.212 - 1TET H12 37 1.457 2.115 2.107 - 1TET H13 38 1.800 2.163 2.255 - 1TET H14 39 1.736 2.163 1.963 - 1TET H15 40 1.769 1.925 2.215 - 1TET H16 41 1.626 1.961 2.117 - 1TET H17 42 1.617 1.990 2.290 - 1TET H18 43 1.411 2.413 1.839 - 1TET H19 44 1.581 2.391 1.663 - 2TET C23 45 1.931 2.096 2.016 - 2TET O3 46 2.002 2.060 2.109 - 2TET C24 47 1.991 2.095 1.885 - 2TET C25 48 1.941 2.182 1.788 - 2TET C26 49 1.993 2.179 1.656 - 2TET C27 50 2.099 2.095 1.622 - 2TET C28 51 2.158 2.110 1.492 - 2TET C29 52 2.295 2.094 1.468 - 2TET C30 53 2.341 2.088 1.331 - 2TET C31 54 2.251 2.106 1.227 - 2TET O4 55 2.287 2.099 1.097 - 2TET C32 56 2.426 2.104 1.068 - 2TET C33 57 2.118 2.124 1.249 - 2TET C34 58 2.075 2.128 1.380 - 2TET C35 59 2.396 2.075 1.571 - 2TET C36 60 2.471 1.956 1.576 - 2TET C37 61 2.561 1.934 1.678 - 2TET C38 62 2.583 2.029 1.780 - 2TET C39 63 2.511 2.151 1.774 - 2TET C40 64 2.418 2.170 1.674 - 2TET C41 65 2.532 2.250 1.891 - 2TET N2 66 2.414 2.252 1.977 - 2TET C42 67 2.567 2.388 1.847 - 2TET C43 68 2.145 2.005 1.718 - 2TET C44 69 2.089 2.001 1.844 - 2TET H20 70 1.855 2.247 1.805 - 2TET H21 71 1.947 2.252 1.591 - 2TET H22 72 2.449 2.079 1.320 - 2TET H23 73 2.472 2.195 1.108 - 2TET H24 74 2.436 2.110 0.960 - 2TET H25 75 2.476 2.012 1.102 - 2TET H26 76 2.050 2.140 1.166 - 2TET H27 77 1.969 2.148 1.393 - 2TET H28 78 2.443 1.874 1.511 - 2TET H29 79 2.611 1.838 1.666 - 2TET H30 80 2.655 2.008 1.858 - 2TET H31 81 2.369 2.268 1.669 - 2TET H32 82 2.618 2.216 1.951 - 2TET H33 83 2.332 2.279 1.924 - 2TET H34 84 2.580 2.447 1.937 - 2TET H35 85 2.490 2.433 1.783 - 2TET H36 86 2.663 2.386 1.794 - 2TET H37 87 2.231 1.941 1.696 - 2TET H38 88 2.117 1.921 1.913 - 3TET C45 89 2.417 2.292 2.110 - 3TET O5 90 2.526 2.280 2.167 - 3TET C46 91 2.298 2.354 2.172 - 3TET C47 92 2.175 2.375 2.100 - 3TET C48 93 2.074 2.443 2.168 - 3TET C49 94 2.079 2.484 2.298 - 3TET C50 95 1.962 2.556 2.366 - 3TET C51 96 1.919 2.532 2.498 - 3TET C52 97 1.812 2.615 2.546 - 3TET C53 98 1.754 2.712 2.469 - 3TET O6 99 1.652 2.797 2.509 - 3TET C54 100 1.656 2.830 2.644 - 3TET C55 101 1.799 2.723 2.336 - 3TET C56 102 1.893 2.647 2.285 - 3TET C57 103 1.965 2.430 2.589 - 3TET C58 104 2.006 2.463 2.718 - 3TET C59 105 2.059 2.369 2.798 - 3TET C60 106 2.066 2.231 2.762 - 3TET C61 107 2.010 2.194 2.634 - 3TET C62 108 1.969 2.295 2.549 - 3TET C63 109 2.019 2.045 2.606 - 3TET N3 110 2.122 2.019 2.505 - 3TET C64 111 1.879 2.004 2.559 - 3TET C65 112 2.198 2.453 2.369 - 3TET C66 113 2.307 2.391 2.311 - 3TET H39 114 2.155 2.337 2.001 - 3TET H40 115 1.978 2.461 2.120 - 3TET H41 116 1.787 2.592 2.649 - 3TET H42 117 1.596 2.919 2.666 - 3TET H43 118 1.760 2.845 2.670 - 3TET H44 119 1.621 2.747 2.707 - 3TET H45 120 1.752 2.782 2.259 - 3TET H46 121 1.922 2.669 2.182 - 3TET H47 122 2.010 2.569 2.741 - 3TET H48 123 2.100 2.397 2.895 - 3TET H49 124 2.102 2.167 2.842 - 3TET H50 125 1.932 2.272 2.450 - 3TET H51 126 2.036 1.988 2.698 - 3TET H52 127 2.180 2.099 2.480 - 3TET H53 128 1.856 2.047 2.461 - 3TET H54 129 1.799 2.034 2.628 - 3TET H55 130 1.873 1.897 2.538 - 3TET H56 131 2.206 2.485 2.472 - 3TET H57 132 2.402 2.386 2.365 - 4TET C67 133 2.172 1.896 2.482 - 4TET O7 134 2.112 1.802 2.529 - 4TET C68 135 2.285 1.873 2.391 - 4TET C69 136 2.304 1.954 2.283 - 4TET C70 137 2.411 1.923 2.196 - 4TET C71 138 2.496 1.815 2.217 - 4TET C72 139 2.603 1.781 2.121 - 4TET C73 140 2.735 1.767 2.160 - 4TET C74 141 2.828 1.707 2.080 - 4TET C75 142 2.798 1.658 1.953 - 4TET O8 143 2.878 1.591 1.867 - 4TET C76 144 3.016 1.574 1.907 - 4TET C77 145 2.666 1.678 1.909 - 4TET C78 146 2.572 1.733 1.991 - 4TET C79 147 2.784 1.832 2.280 - 4TET C80 148 2.871 1.764 2.374 - 4TET C81 149 2.911 1.830 2.490 - 4TET C82 150 2.867 1.961 2.517 - 4TET C83 151 2.792 2.028 2.430 - 4TET C84 152 2.751 1.965 2.313 - 4TET C85 153 2.753 2.174 2.468 - 4TET N4 154 2.604 2.185 2.462 - 4TET C86 155 2.812 2.270 2.367 - 4TET C87 156 2.470 1.733 2.330 - 4TET C88 157 2.363 1.759 2.414 - 4TET H58 158 2.235 2.030 2.249 - 4TET H59 159 2.433 1.983 2.109 - 4TET H60 160 2.931 1.706 2.111 - 4TET H61 161 3.020 1.535 2.009 - 4TET H62 162 3.068 1.670 1.897 - 4TET H63 163 3.063 1.504 1.837 - 4TET H64 164 2.637 1.626 1.818 - 4TET H65 165 2.470 1.738 1.956 - 4TET H66 166 2.897 1.660 2.357 - 4TET H67 167 2.963 1.776 2.568 - 4TET H68 168 2.905 2.012 2.605 - 4TET H69 169 2.707 2.021 2.231 - 4TET H70 170 2.788 2.200 2.570 - 4TET H71 171 2.553 2.152 2.381 - 4TET H72 172 2.777 2.236 2.269 - 4TET H73 173 2.922 2.269 2.371 - 4TET H74 174 2.775 2.371 2.387 - 4TET H75 175 2.540 1.652 2.344 - 4TET H76 176 2.336 1.687 2.491 - 5CAP C89 177 1.672 2.061 1.301 - 5CAP O9 178 1.625 2.044 1.435 - 5CAP H77 179 1.639 1.977 1.240 - 5CAP H78 180 1.780 2.053 1.305 - 5CAP H79 181 1.640 2.153 1.250 - 6CAP C90 182 2.553 2.423 2.864 - 6CAP C91 183 2.475 2.325 2.777 - 6CAP C92 184 2.367 2.405 2.697 - 6CAP C93 185 2.411 2.223 2.867 - 6CAP O10 186 2.575 2.265 2.691 - 6CAP C94 187 2.528 2.199 2.578 - 6CAP O11 188 2.423 2.142 2.572 - 6CAP H80 189 2.490 2.471 2.940 - 6CAP H81 190 2.595 2.499 2.798 - 6CAP H82 191 2.637 2.368 2.907 - 6CAP H83 192 2.311 2.466 2.768 - 6CAP H84 193 2.298 2.336 2.648 - 6CAP H85 194 2.410 2.468 2.620 - 6CAP H86 195 2.337 2.167 2.808 - 6CAP H87 196 2.484 2.150 2.907 - 6CAP H88 197 2.364 2.270 2.953 - 4.32625 4.32625 4.32625 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4800.0 - 197 - 1TET C1 1 1.963 2.377 1.701 - 1TET O1 2 2.056 2.383 1.782 - 1TET C2 3 1.826 2.354 1.740 - 1TET C3 4 1.737 2.284 1.654 - 1TET C4 5 1.604 2.267 1.686 - 1TET C5 6 1.544 2.325 1.802 - 1TET C6 7 1.401 2.311 1.833 - 1TET C7 8 1.348 2.292 1.962 - 1TET C8 9 1.209 2.282 1.980 - 1TET C9 10 1.117 2.294 1.874 - 1TET O2 11 0.981 2.276 1.905 - 1TET C10 12 0.929 2.359 2.017 - 1TET C11 13 1.176 2.314 1.745 - 1TET C12 14 1.314 2.318 1.725 - 1TET C13 15 1.433 2.272 2.080 - 1TET C14 16 1.415 2.357 2.190 - 1TET C15 17 1.489 2.339 2.308 - 1TET C16 18 1.585 2.244 2.312 - 1TET C17 19 1.606 2.154 2.204 - 1TET C18 20 1.533 2.167 2.087 - 1TET C19 21 1.706 2.043 2.213 - 1TET N1 22 1.783 2.031 2.092 - 1TET C20 23 1.637 1.916 2.249 - 1TET C21 24 1.633 2.397 1.882 - 1TET C22 25 1.772 2.411 1.859 - 1TET H1 26 1.767 2.247 1.557 - 1TET H2 27 1.535 2.205 1.630 - 1TET H3 28 1.168 2.274 2.081 - 1TET H4 29 0.968 2.322 2.111 - 1TET H5 30 0.820 2.363 2.008 - 1TET H6 31 0.967 2.461 2.009 - 1TET H7 32 1.106 2.336 1.664 - 1TET H8 33 1.356 2.321 1.625 - 1TET H9 34 1.337 2.431 2.187 - 1TET H10 35 1.473 2.413 2.385 - 1TET H11 36 1.638 2.237 2.406 - 1TET H12 37 1.540 2.097 2.004 - 1TET H13 38 1.773 2.061 2.298 - 1TET H14 39 1.732 2.032 2.004 - 1TET H15 40 1.705 1.830 2.247 - 1TET H16 41 1.555 1.896 2.180 - 1TET H17 42 1.586 1.917 2.346 - 1TET H18 43 1.592 2.460 1.960 - 1TET H19 44 1.830 2.470 1.929 - 2TET C23 45 1.912 1.985 2.085 - 2TET O3 46 1.982 1.968 2.185 - 2TET C24 47 1.977 1.976 1.950 - 2TET C25 48 1.909 2.027 1.840 - 2TET C26 49 1.971 2.027 1.715 - 2TET C27 50 2.103 1.980 1.700 - 2TET C28 51 2.162 1.969 1.565 - 2TET C29 52 2.298 1.993 1.533 - 2TET C30 53 2.342 1.975 1.401 - 2TET C31 54 2.256 1.927 1.299 - 2TET O4 55 2.303 1.913 1.171 - 2TET C32 56 2.217 1.916 1.059 - 2TET C33 57 2.131 1.896 1.335 - 2TET C34 58 2.079 1.915 1.461 - 2TET C35 59 2.397 2.043 1.634 - 2TET C36 60 2.525 1.991 1.639 - 2TET C37 61 2.618 2.035 1.732 - 2TET C38 62 2.584 2.142 1.814 - 2TET C39 63 2.459 2.208 1.801 - 2TET C40 64 2.369 2.158 1.713 - 2TET C41 65 2.435 2.338 1.880 - 2TET N2 66 2.323 2.316 1.959 - 2TET C42 67 2.421 2.459 1.789 - 2TET C43 68 2.172 1.944 1.815 - 2TET C44 69 2.110 1.944 1.939 - 2TET H20 70 1.809 2.069 1.846 - 2TET H21 71 1.925 2.059 1.622 - 2TET H22 72 2.441 2.003 1.366 - 2TET H23 73 2.147 1.831 1.052 - 2TET H24 74 2.283 1.913 0.973 - 2TET H25 75 2.162 2.011 1.050 - 2TET H26 76 2.069 1.856 1.256 - 2TET H27 77 1.978 1.880 1.481 - 2TET H28 78 2.553 1.907 1.574 - 2TET H29 79 2.717 1.990 1.743 - 2TET H30 80 2.653 2.174 1.891 - 2TET H31 81 2.280 2.218 1.697 - 2TET H32 82 2.525 2.354 1.938 - 2TET H33 83 2.233 2.354 1.930 - 2TET H34 84 2.448 2.550 1.844 - 2TET H35 85 2.318 2.465 1.754 - 2TET H36 86 2.487 2.454 1.701 - 2TET H37 87 2.276 1.912 1.817 - 2TET H38 88 2.167 1.910 2.026 - 3TET C45 89 2.325 2.300 2.099 - 3TET O5 90 2.434 2.304 2.148 - 3TET C46 91 2.206 2.322 2.181 - 3TET C47 92 2.075 2.303 2.125 - 3TET C48 93 1.967 2.347 2.199 - 3TET C49 94 1.984 2.415 2.321 - 3TET C50 95 1.864 2.473 2.395 - 3TET C51 96 1.851 2.465 2.532 - 3TET C52 97 1.744 2.529 2.592 - 3TET C53 98 1.655 2.605 2.523 - 3TET O6 99 1.546 2.653 2.592 - 3TET C54 100 1.443 2.735 2.527 - 3TET C55 101 1.665 2.620 2.384 - 3TET C56 102 1.776 2.556 2.323 - 3TET C57 103 1.937 2.396 2.628 - 3TET C58 104 1.995 2.466 2.732 - 3TET C59 105 2.065 2.393 2.835 - 3TET C60 106 2.083 2.256 2.818 - 3TET C61 107 2.019 2.185 2.712 - 3TET C62 108 1.943 2.257 2.621 - 3TET C63 109 2.048 2.033 2.700 - 3TET N3 110 2.140 2.022 2.588 - 3TET C64 111 1.920 1.955 2.653 - 3TET C65 112 2.111 2.429 2.375 - 3TET C66 113 2.226 2.377 2.313 - 3TET H39 114 2.062 2.253 2.029 - 3TET H40 115 1.867 2.332 2.160 - 3TET H41 116 1.747 2.522 2.700 - 3TET H42 117 1.394 2.783 2.612 - 3TET H43 118 1.373 2.675 2.469 - 3TET H44 119 1.484 2.805 2.453 - 3TET H45 120 1.591 2.674 2.325 - 3TET H46 121 1.781 2.574 2.216 - 3TET H47 122 1.987 2.572 2.748 - 3TET H48 123 2.117 2.439 2.919 - 3TET H49 124 2.140 2.194 2.886 - 3TET H50 125 1.897 2.204 2.537 - 3TET H51 126 2.088 1.984 2.790 - 3TET H52 127 2.161 2.106 2.535 - 3TET H53 128 1.887 2.000 2.560 - 3TET H54 129 1.845 1.956 2.733 - 3TET H55 130 1.951 1.851 2.637 - 3TET H56 131 2.134 2.463 2.475 - 3TET H57 132 2.326 2.380 2.356 - 4TET C67 133 2.222 1.914 2.570 - 4TET O7 134 2.214 1.817 2.645 - 4TET C68 135 2.307 1.904 2.445 - 4TET C69 136 2.295 1.986 2.333 - 4TET C70 137 2.367 1.956 2.219 - 4TET C71 138 2.448 1.846 2.210 - 4TET C72 139 2.521 1.816 2.089 - 4TET C73 140 2.663 1.826 2.080 - 4TET C74 141 2.724 1.781 1.966 - 4TET C75 142 2.650 1.726 1.860 - 4TET O8 143 2.720 1.694 1.749 - 4TET C76 144 2.667 1.600 1.656 - 4TET C77 145 2.512 1.716 1.875 - 4TET C78 146 2.443 1.758 1.991 - 4TET C79 147 2.743 1.894 2.184 - 4TET C80 148 2.856 1.835 2.231 - 4TET C81 149 2.938 1.907 2.323 - 4TET C82 150 2.898 2.029 2.375 - 4TET C83 151 2.777 2.081 2.332 - 4TET C84 152 2.698 2.014 2.242 - 4TET C85 153 2.726 2.218 2.385 - 4TET N4 154 2.586 2.222 2.414 - 4TET C86 155 2.768 2.319 2.283 - 4TET C87 156 2.469 1.771 2.325 - 4TET C88 157 2.399 1.794 2.442 - 4TET H58 158 2.228 2.072 2.331 - 4TET H59 159 2.354 2.010 2.125 - 4TET H60 160 2.832 1.781 1.954 - 4TET H61 161 2.644 1.505 1.705 - 4TET H62 162 2.733 1.586 1.570 - 4TET H63 163 2.572 1.636 1.617 - 4TET H64 164 2.448 1.681 1.794 - 4TET H65 165 2.336 1.741 2.002 - 4TET H66 166 2.889 1.741 2.190 - 4TET H67 167 3.031 1.856 2.348 - 4TET H68 168 2.962 2.076 2.450 - 4TET H69 169 2.605 2.056 2.204 - 4TET H70 170 2.780 2.248 2.476 - 4TET H71 171 2.520 2.224 2.335 - 4TET H72 172 2.761 2.422 2.317 - 4TET H73 173 2.703 2.310 2.196 - 4TET H74 174 2.872 2.305 2.250 - 4TET H75 175 2.537 1.687 2.328 - 4TET H76 176 2.413 1.730 2.529 - 5CAP C89 177 2.116 2.401 1.520 - 5CAP O9 178 1.979 2.396 1.569 - 5CAP H77 179 2.165 2.303 1.528 - 5CAP H78 180 2.178 2.475 1.572 - 5CAP H79 181 2.110 2.429 1.415 - 6CAP C90 182 2.482 2.218 2.855 - 6CAP C91 183 2.544 2.328 2.762 - 6CAP C92 184 2.663 2.370 2.846 - 6CAP C93 185 2.451 2.450 2.735 - 6CAP O10 186 2.601 2.273 2.642 - 6CAP C94 187 2.524 2.234 2.536 - 6CAP O11 188 2.403 2.219 2.537 - 6CAP H80 189 2.421 2.256 2.938 - 6CAP H81 190 2.557 2.151 2.898 - 6CAP H82 191 2.418 2.152 2.795 - 6CAP H83 192 2.628 2.377 2.949 - 6CAP H84 193 2.698 2.467 2.811 - 6CAP H85 194 2.751 2.303 2.839 - 6CAP H86 195 2.501 2.531 2.682 - 6CAP H87 196 2.362 2.421 2.679 - 6CAP H88 197 2.417 2.503 2.824 - 4.31807 4.31807 4.31807 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 5000.0 - 197 - 1TET C1 1 1.916 2.413 1.702 - 1TET O1 2 2.005 2.444 1.784 - 1TET C2 3 1.777 2.389 1.752 - 1TET C3 4 1.688 2.313 1.673 - 1TET C4 5 1.560 2.293 1.724 - 1TET C5 6 1.520 2.336 1.855 - 1TET C6 7 1.376 2.322 1.901 - 1TET C7 8 1.333 2.289 2.036 - 1TET C8 9 1.199 2.293 2.070 - 1TET C9 10 1.095 2.336 1.975 - 1TET O2 11 0.961 2.309 2.008 - 1TET C10 12 0.874 2.311 1.899 - 1TET C11 13 1.139 2.377 1.850 - 1TET C12 14 1.274 2.376 1.820 - 1TET C13 15 1.427 2.261 2.142 - 1TET C14 16 1.419 2.337 2.259 - 1TET C15 17 1.512 2.319 2.368 - 1TET C16 18 1.615 2.222 2.356 - 1TET C17 19 1.630 2.153 2.237 - 1TET C18 20 1.536 2.176 2.129 - 1TET C19 21 1.733 2.043 2.230 - 1TET N1 22 1.806 2.057 2.109 - 1TET C20 23 1.655 1.910 2.239 - 1TET C21 24 1.617 2.405 1.930 - 1TET C22 25 1.740 2.432 1.883 - 1TET H1 26 1.714 2.276 1.575 - 1TET H2 27 1.494 2.224 1.673 - 1TET H3 28 1.173 2.267 2.172 - 1TET H4 29 0.773 2.277 1.925 - 1TET H5 30 0.910 2.249 1.818 - 1TET H6 31 0.870 2.415 1.863 - 1TET H7 32 1.072 2.416 1.775 - 1TET H8 33 1.290 2.414 1.721 - 1TET H9 34 1.346 2.412 2.283 - 1TET H10 35 1.501 2.377 2.460 - 1TET H11 36 1.680 2.207 2.442 - 1TET H12 37 1.537 2.121 2.036 - 1TET H13 38 1.798 2.047 2.317 - 1TET H14 39 1.771 2.116 2.034 - 1TET H15 40 1.565 1.923 2.300 - 1TET H16 41 1.720 1.842 2.295 - 1TET H17 42 1.625 1.870 2.141 - 1TET H18 43 1.578 2.445 2.024 - 1TET H19 44 1.813 2.484 1.943 - 2TET C23 45 1.916 1.980 2.075 - 2TET O3 46 1.968 1.905 2.158 - 2TET C24 47 1.982 1.988 1.945 - 2TET C25 48 1.933 2.069 1.836 - 2TET C26 49 1.985 2.061 1.709 - 2TET C27 50 2.105 1.990 1.683 - 2TET C28 51 2.162 1.984 1.554 - 2TET C29 52 2.303 1.996 1.521 - 2TET C30 53 2.350 1.973 1.390 - 2TET C31 54 2.255 1.942 1.287 - 2TET O4 55 2.306 1.930 1.160 - 2TET C32 56 2.313 1.795 1.104 - 2TET C33 57 2.119 1.934 1.319 - 2TET C34 58 2.076 1.953 1.447 - 2TET C35 59 2.391 2.044 1.621 - 2TET C36 60 2.518 1.984 1.633 - 2TET C37 61 2.611 2.039 1.729 - 2TET C38 62 2.582 2.161 1.793 - 2TET C39 63 2.454 2.217 1.776 - 2TET C40 64 2.360 2.158 1.694 - 2TET C41 65 2.419 2.338 1.853 - 2TET N2 66 2.301 2.318 1.939 - 2TET C42 67 2.387 2.462 1.766 - 2TET C43 68 2.151 1.908 1.789 - 2TET C44 69 2.101 1.914 1.919 - 2TET H20 70 1.847 2.134 1.842 - 2TET H21 71 1.934 2.117 1.633 - 2TET H22 72 2.454 1.978 1.358 - 2TET H23 73 2.347 1.721 1.179 - 2TET H24 74 2.382 1.795 1.020 - 2TET H25 75 2.214 1.763 1.070 - 2TET H26 76 2.049 1.906 1.242 - 2TET H27 77 1.972 1.934 1.470 - 2TET H28 78 2.533 1.889 1.583 - 2TET H29 79 2.709 1.996 1.740 - 2TET H30 80 2.660 2.208 1.851 - 2TET H31 81 2.263 2.205 1.688 - 2TET H32 82 2.504 2.370 1.914 - 2TET H33 83 2.214 2.365 1.914 - 2TET H34 84 2.295 2.460 1.708 - 2TET H35 85 2.466 2.480 1.690 - 2TET H36 86 2.388 2.550 1.831 - 2TET H37 87 2.235 1.843 1.772 - 2TET H38 88 2.143 1.854 1.999 - 3TET C45 89 2.319 2.307 2.076 - 3TET O5 90 2.428 2.271 2.123 - 3TET C46 91 2.207 2.343 2.165 - 3TET C47 92 2.072 2.334 2.114 - 3TET C48 93 1.964 2.371 2.190 - 3TET C49 94 1.985 2.427 2.313 - 3TET C50 95 1.872 2.503 2.375 - 3TET C51 96 1.845 2.503 2.521 - 3TET C52 97 1.721 2.560 2.563 - 3TET C53 98 1.644 2.642 2.480 - 3TET O6 99 1.532 2.697 2.539 - 3TET C54 100 1.455 2.794 2.465 - 3TET C55 101 1.674 2.646 2.342 - 3TET C56 102 1.783 2.578 2.296 - 3TET C57 103 1.927 2.431 2.625 - 3TET C58 104 1.961 2.494 2.747 - 3TET C59 105 2.040 2.427 2.842 - 3TET C60 106 2.067 2.291 2.823 - 3TET C61 107 2.029 2.217 2.707 - 3TET C62 108 1.961 2.295 2.607 - 3TET C63 109 2.059 2.073 2.692 - 3TET N3 110 2.163 2.050 2.586 - 3TET C64 111 1.925 2.002 2.665 - 3TET C65 112 2.108 2.435 2.368 - 3TET C66 113 2.224 2.387 2.296 - 3TET H39 114 2.058 2.290 2.015 - 3TET H40 115 1.862 2.360 2.156 - 3TET H41 116 1.690 2.551 2.666 - 3TET H42 117 1.407 2.752 2.376 - 3TET H43 118 1.520 2.878 2.437 - 3TET H44 119 1.370 2.823 2.528 - 3TET H45 120 1.622 2.713 2.274 - 3TET H46 121 1.802 2.586 2.190 - 3TET H47 122 1.942 2.600 2.759 - 3TET H48 123 2.084 2.476 2.929 - 3TET H49 124 2.128 2.244 2.899 - 3TET H50 125 1.931 2.245 2.515 - 3TET H51 126 2.099 2.027 2.784 - 3TET H52 127 2.199 2.130 2.534 - 3TET H53 128 1.881 2.020 2.566 - 3TET H54 129 1.857 2.031 2.745 - 3TET H55 130 1.934 1.893 2.673 - 3TET H56 131 2.116 2.485 2.465 - 3TET H57 132 2.323 2.400 2.339 - 4TET C67 133 2.212 1.926 2.555 - 4TET O7 134 2.178 1.828 2.623 - 4TET C68 135 2.293 1.909 2.438 - 4TET C69 136 2.269 1.990 2.319 - 4TET C70 137 2.344 1.965 2.201 - 4TET C71 138 2.437 1.860 2.196 - 4TET C72 139 2.518 1.828 2.074 - 4TET C73 140 2.656 1.842 2.071 - 4TET C74 141 2.735 1.794 1.964 - 4TET C75 142 2.669 1.730 1.858 - 4TET O8 143 2.732 1.674 1.751 - 4TET C76 144 2.862 1.609 1.765 - 4TET C77 145 2.530 1.706 1.864 - 4TET C78 146 2.454 1.755 1.970 - 4TET C79 147 2.729 1.911 2.184 - 4TET C80 148 2.844 1.861 2.240 - 4TET C81 149 2.914 1.937 2.331 - 4TET C82 150 2.870 2.064 2.368 - 4TET C83 151 2.756 2.119 2.310 - 4TET C84 152 2.686 2.044 2.211 - 4TET C85 153 2.710 2.259 2.349 - 4TET N4 154 2.569 2.267 2.387 - 4TET C86 155 2.738 2.369 2.245 - 4TET C87 156 2.463 1.787 2.318 - 4TET C88 157 2.394 1.812 2.435 - 4TET H58 158 2.188 2.063 2.325 - 4TET H59 159 2.335 2.019 2.106 - 4TET H60 160 2.842 1.808 1.954 - 4TET H61 161 2.871 1.555 1.860 - 4TET H62 162 2.938 1.687 1.766 - 4TET H63 163 2.876 1.540 1.681 - 4TET H64 164 2.478 1.656 1.783 - 4TET H65 165 2.349 1.731 1.978 - 4TET H66 166 2.880 1.764 2.209 - 4TET H67 167 3.012 1.909 2.371 - 4TET H68 168 2.932 2.126 2.433 - 4TET H69 169 2.596 2.076 2.160 - 4TET H70 170 2.764 2.284 2.441 - 4TET H71 171 2.499 2.233 2.321 - 4TET H72 172 2.711 2.467 2.285 - 4TET H73 173 2.680 2.346 2.155 - 4TET H74 174 2.845 2.367 2.223 - 4TET H75 175 2.532 1.704 2.317 - 4TET H76 176 2.421 1.749 2.520 - 5CAP C89 177 2.077 2.399 1.539 - 5CAP O9 178 1.939 2.384 1.573 - 5CAP H77 179 2.079 2.399 1.430 - 5CAP H78 180 2.132 2.321 1.594 - 5CAP H79 181 2.121 2.491 1.578 - 6CAP C90 182 2.483 2.060 2.748 - 6CAP C91 183 2.561 2.190 2.753 - 6CAP C92 184 2.687 2.178 2.829 - 6CAP C93 185 2.478 2.295 2.818 - 6CAP O10 186 2.611 2.225 2.617 - 6CAP C94 187 2.528 2.239 2.511 - 6CAP O11 188 2.407 2.230 2.521 - 6CAP H80 189 2.379 2.078 2.719 - 6CAP H81 190 2.483 2.002 2.841 - 6CAP H82 191 2.520 1.994 2.670 - 6CAP H83 192 2.675 2.137 2.930 - 6CAP H84 193 2.736 2.274 2.848 - 6CAP H85 194 2.764 2.116 2.781 - 6CAP H86 195 2.436 2.263 2.914 - 6CAP H87 196 2.538 2.385 2.837 - 6CAP H88 197 2.391 2.326 2.759 - 4.32768 4.32768 4.32768 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 5200.0 - 197 - 1TET C1 1 1.939 2.353 1.705 - 1TET O1 2 2.039 2.350 1.776 - 1TET C2 3 1.801 2.357 1.767 - 1TET C3 4 1.690 2.322 1.689 - 1TET C4 5 1.557 2.339 1.742 - 1TET C5 6 1.540 2.385 1.876 - 1TET C6 7 1.406 2.405 1.925 - 1TET C7 8 1.363 2.364 2.051 - 1TET C8 9 1.229 2.398 2.089 - 1TET C9 10 1.139 2.470 2.007 - 1TET O2 11 1.010 2.502 2.037 - 1TET C10 12 0.946 2.421 2.135 - 1TET C11 13 1.185 2.513 1.883 - 1TET C12 14 1.315 2.474 1.841 - 1TET C13 15 1.456 2.301 2.149 - 1TET C14 16 1.474 2.350 2.278 - 1TET C15 17 1.565 2.292 2.369 - 1TET C16 18 1.639 2.180 2.330 - 1TET C17 19 1.623 2.130 2.202 - 1TET C18 20 1.534 2.191 2.116 - 1TET C19 21 1.698 1.998 2.170 - 1TET N1 22 1.788 2.021 2.063 - 1TET C20 23 1.595 1.892 2.125 - 1TET C21 24 1.652 2.433 1.941 - 1TET C22 25 1.779 2.416 1.889 - 1TET H1 26 1.698 2.289 1.586 - 1TET H2 27 1.467 2.312 1.686 - 1TET H3 28 1.203 2.372 2.190 - 1TET H4 29 0.986 2.319 2.144 - 1TET H5 30 0.842 2.410 2.107 - 1TET H6 31 0.957 2.479 2.228 - 1TET H7 32 1.118 2.572 1.824 - 1TET H8 33 1.345 2.510 1.744 - 1TET H9 34 1.415 2.434 2.315 - 1TET H10 35 1.579 2.333 2.469 - 1TET H11 36 1.705 2.139 2.404 - 1TET H12 37 1.512 2.154 2.015 - 1TET H13 38 1.750 1.971 2.262 - 1TET H14 39 1.740 2.035 1.974 - 1TET H15 40 1.543 1.930 2.035 - 1TET H16 41 1.518 1.878 2.202 - 1TET H17 42 1.646 1.800 2.100 - 1TET H18 43 1.638 2.478 2.039 - 1TET H19 44 1.860 2.456 1.949 - 2TET C23 45 1.914 1.958 2.053 - 2TET O3 46 1.963 1.919 2.153 - 2TET C24 47 1.988 1.948 1.919 - 2TET C25 48 1.936 2.014 1.805 - 2TET C26 49 2.004 2.004 1.685 - 2TET C27 50 2.132 1.936 1.678 - 2TET C28 51 2.193 1.927 1.548 - 2TET C29 52 2.332 1.958 1.521 - 2TET C30 53 2.381 1.940 1.391 - 2TET C31 54 2.299 1.887 1.289 - 2TET O4 55 2.357 1.886 1.163 - 2TET C32 56 2.296 1.809 1.064 - 2TET C33 57 2.166 1.849 1.313 - 2TET C34 58 2.118 1.875 1.443 - 2TET C35 59 2.422 2.014 1.619 - 2TET C36 60 2.557 1.971 1.638 - 2TET C37 61 2.639 2.027 1.739 - 2TET C38 62 2.594 2.126 1.821 - 2TET C39 63 2.467 2.171 1.801 - 2TET C40 64 2.386 2.118 1.700 - 2TET C41 65 2.413 2.286 1.888 - 2TET N2 66 2.293 2.247 1.960 - 2TET C42 67 2.373 2.415 1.811 - 2TET C43 68 2.188 1.883 1.794 - 2TET C44 69 2.113 1.880 1.910 - 2TET H20 70 1.840 2.063 1.808 - 2TET H21 71 1.964 2.053 1.597 - 2TET H22 72 2.481 1.968 1.359 - 2TET H23 73 2.280 1.707 1.100 - 2TET H24 74 2.362 1.801 0.977 - 2TET H25 75 2.196 1.839 1.030 - 2TET H26 76 2.105 1.806 1.235 - 2TET H27 77 2.014 1.849 1.455 - 2TET H28 78 2.598 1.907 1.559 - 2TET H29 79 2.742 1.993 1.741 - 2TET H30 80 2.657 2.158 1.903 - 2TET H31 81 2.289 2.163 1.683 - 2TET H32 82 2.487 2.316 1.962 - 2TET H33 83 2.201 2.257 1.917 - 2TET H34 84 2.292 2.397 1.740 - 2TET H35 85 2.454 2.453 1.749 - 2TET H36 86 2.347 2.494 1.883 - 2TET H37 87 2.283 1.833 1.802 - 2TET H38 88 2.153 1.830 1.998 - 3TET C45 89 2.298 2.250 2.101 - 3TET O5 90 2.401 2.238 2.159 - 3TET C46 91 2.186 2.301 2.176 - 3TET C47 92 2.055 2.281 2.138 - 3TET C48 93 1.946 2.339 2.212 - 3TET C49 94 1.964 2.422 2.324 - 3TET C50 95 1.851 2.480 2.392 - 3TET C51 96 1.831 2.464 2.531 - 3TET C52 97 1.726 2.539 2.592 - 3TET C53 98 1.638 2.617 2.516 - 3TET O6 99 1.551 2.685 2.589 - 3TET C54 100 1.451 2.763 2.518 - 3TET C55 101 1.653 2.618 2.375 - 3TET C56 102 1.759 2.552 2.317 - 3TET C57 103 1.911 2.385 2.624 - 3TET C58 104 1.973 2.443 2.732 - 3TET C59 105 2.050 2.367 2.814 - 3TET C60 106 2.066 2.231 2.795 - 3TET C61 107 2.013 2.172 2.681 - 3TET C62 108 1.938 2.254 2.595 - 3TET C63 109 2.037 2.022 2.651 - 3TET N3 110 2.131 2.003 2.546 - 3TET C64 111 1.911 1.944 2.598 - 3TET C65 112 2.098 2.435 2.366 - 3TET C66 113 2.205 2.378 2.292 - 3TET H39 114 2.024 2.219 2.054 - 3TET H40 115 1.846 2.311 2.176 - 3TET H41 116 1.714 2.537 2.700 - 3TET H42 117 1.494 2.847 2.461 - 3TET H43 118 1.384 2.807 2.591 - 3TET H44 119 1.399 2.697 2.448 - 3TET H45 120 1.593 2.683 2.313 - 3TET H46 121 1.769 2.546 2.209 - 3TET H47 122 1.965 2.547 2.760 - 3TET H48 123 2.093 2.417 2.900 - 3TET H49 124 2.119 2.173 2.870 - 3TET H50 125 1.901 2.208 2.504 - 3TET H51 126 2.073 1.977 2.743 - 3TET H52 127 2.170 2.082 2.495 - 3TET H53 128 1.877 1.982 2.502 - 3TET H54 129 1.824 1.948 2.665 - 3TET H55 130 1.934 1.838 2.585 - 3TET H56 131 2.115 2.497 2.454 - 3TET H57 132 2.305 2.394 2.330 - 4TET C67 133 2.212 1.892 2.540 - 4TET O7 134 2.211 1.804 2.624 - 4TET C68 135 2.299 1.873 2.425 - 4TET C69 136 2.276 1.943 2.308 - 4TET C70 137 2.360 1.918 2.194 - 4TET C71 138 2.455 1.820 2.196 - 4TET C72 139 2.534 1.790 2.072 - 4TET C73 140 2.675 1.819 2.072 - 4TET C74 141 2.747 1.774 1.958 - 4TET C75 142 2.693 1.704 1.852 - 4TET O8 143 2.759 1.668 1.738 - 4TET C76 144 2.899 1.698 1.715 - 4TET C77 145 2.558 1.676 1.858 - 4TET C78 146 2.477 1.714 1.964 - 4TET C79 147 2.737 1.898 2.181 - 4TET C80 148 2.865 1.864 2.235 - 4TET C81 149 2.937 1.944 2.317 - 4TET C82 150 2.883 2.064 2.361 - 4TET C83 151 2.749 2.101 2.325 - 4TET C84 152 2.687 2.022 2.222 - 4TET C85 153 2.688 2.228 2.383 - 4TET N4 154 2.546 2.211 2.402 - 4TET C86 155 2.715 2.339 2.282 - 4TET C87 156 2.481 1.759 2.316 - 4TET C88 157 2.405 1.777 2.431 - 4TET H58 158 2.198 2.020 2.304 - 4TET H59 159 2.340 1.974 2.102 - 4TET H60 160 2.850 1.803 1.944 - 4TET H61 161 2.956 1.653 1.798 - 4TET H62 162 2.916 1.805 1.711 - 4TET H63 163 2.934 1.654 1.622 - 4TET H64 164 2.513 1.624 1.774 - 4TET H65 165 2.371 1.691 1.968 - 4TET H66 166 2.910 1.774 2.194 - 4TET H67 167 3.037 1.921 2.351 - 4TET H68 168 2.934 2.121 2.438 - 4TET H69 169 2.596 2.062 2.179 - 4TET H70 170 2.736 2.246 2.479 - 4TET H71 171 2.490 2.161 2.332 - 4TET H72 172 2.687 2.439 2.316 - 4TET H73 173 2.658 2.329 2.189 - 4TET H74 174 2.821 2.340 2.260 - 4TET H75 175 2.554 1.679 2.321 - 4TET H76 176 2.421 1.719 2.521 - 5CAP C89 177 2.071 2.352 1.515 - 5CAP O9 178 1.938 2.352 1.567 - 5CAP H77 179 2.075 2.355 1.405 - 5CAP H78 180 2.117 2.262 1.557 - 5CAP H79 181 2.130 2.439 1.546 - 6CAP C90 182 2.422 2.269 2.823 - 6CAP C91 183 2.478 2.372 2.720 - 6CAP C92 184 2.584 2.449 2.794 - 6CAP C93 185 2.365 2.472 2.674 - 6CAP O10 186 2.548 2.318 2.609 - 6CAP C94 187 2.481 2.248 2.518 - 6CAP O11 188 2.366 2.206 2.528 - 6CAP H80 189 2.379 2.318 2.911 - 6CAP H81 190 2.503 2.199 2.848 - 6CAP H82 191 2.339 2.212 2.778 - 6CAP H83 192 2.675 2.392 2.817 - 6CAP H84 193 2.548 2.493 2.888 - 6CAP H85 194 2.612 2.537 2.735 - 6CAP H86 195 2.341 2.543 2.754 - 6CAP H87 196 2.411 2.525 2.591 - 6CAP H88 197 2.276 2.420 2.637 - 4.32224 4.32224 4.32224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 5400.0 - 197 - 1TET C1 1 1.728 1.945 1.661 - 1TET O1 2 1.792 1.990 1.566 - 1TET C2 3 1.603 2.019 1.711 - 1TET C3 4 1.518 1.940 1.791 - 1TET C4 5 1.410 1.999 1.853 - 1TET C5 6 1.379 2.136 1.838 - 1TET C6 7 1.260 2.196 1.900 - 1TET C7 8 1.269 2.299 2.000 - 1TET C8 9 1.153 2.364 2.042 - 1TET C9 10 1.027 2.323 1.996 - 1TET O2 11 0.916 2.391 2.036 - 1TET C10 12 0.783 2.359 1.982 - 1TET C11 13 1.016 2.214 1.907 - 1TET C12 14 1.134 2.150 1.860 - 1TET C13 15 1.394 2.339 2.064 - 1TET C14 16 1.426 2.472 2.099 - 1TET C15 17 1.542 2.504 2.161 - 1TET C16 18 1.638 2.406 2.195 - 1TET C17 19 1.605 2.269 2.170 - 1TET C18 20 1.484 2.237 2.105 - 1TET C19 21 1.710 2.169 2.208 - 1TET N1 22 1.783 2.149 2.085 - 1TET C20 23 1.654 2.035 2.250 - 1TET C21 24 1.465 2.214 1.757 - 1TET C22 25 1.581 2.153 1.698 - 1TET H1 26 1.535 1.833 1.804 - 1TET H2 27 1.349 1.935 1.916 - 1TET H3 28 1.151 2.455 2.103 - 1TET H4 29 0.785 2.359 1.873 - 1TET H5 30 0.706 2.432 2.010 - 1TET H6 31 0.755 2.262 2.025 - 1TET H7 32 0.924 2.169 1.874 - 1TET H8 33 1.126 2.069 1.787 - 1TET H9 34 1.357 2.555 2.083 - 1TET H10 35 1.568 2.606 2.191 - 1TET H11 36 1.737 2.436 2.227 - 1TET H12 37 1.469 2.131 2.094 - 1TET H13 38 1.771 2.206 2.290 - 1TET H14 39 1.735 2.131 1.997 - 1TET H15 40 1.609 1.974 2.172 - 1TET H16 41 1.580 2.052 2.329 - 1TET H17 42 1.734 1.973 2.293 - 1TET H18 43 1.438 2.317 1.735 - 1TET H19 44 1.644 2.211 1.630 - 2TET C23 45 1.919 2.139 2.072 - 2TET O3 46 1.977 2.104 2.174 - 2TET C24 47 1.978 2.146 1.941 - 2TET C25 48 1.919 2.226 1.839 - 2TET C26 49 1.962 2.224 1.709 - 2TET C27 50 2.069 2.142 1.673 - 2TET C28 51 2.114 2.143 1.534 - 2TET C29 52 2.255 2.142 1.500 - 2TET C30 53 2.285 2.150 1.361 - 2TET C31 54 2.187 2.160 1.263 - 2TET O4 55 2.212 2.166 1.129 - 2TET C32 56 2.346 2.191 1.082 - 2TET C33 57 2.054 2.167 1.304 - 2TET C34 58 2.016 2.154 1.435 - 2TET C35 59 2.364 2.128 1.596 - 2TET C36 60 2.437 2.008 1.590 - 2TET C37 61 2.542 1.994 1.674 - 2TET C38 62 2.569 2.086 1.778 - 2TET C39 63 2.492 2.205 1.792 - 2TET C40 64 2.390 2.221 1.697 - 2TET C41 65 2.519 2.298 1.908 - 2TET N2 66 2.391 2.311 1.977 - 2TET C42 67 2.558 2.432 1.851 - 2TET C43 68 2.121 2.049 1.769 - 2TET C44 69 2.078 2.059 1.901 - 2TET H20 70 1.838 2.293 1.865 - 2TET H21 71 1.908 2.288 1.639 - 2TET H22 72 2.390 2.151 1.335 - 2TET H23 73 2.363 2.299 1.097 - 2TET H24 74 2.346 2.169 0.974 - 2TET H25 75 2.416 2.123 1.131 - 2TET H26 76 1.975 2.163 1.230 - 2TET H27 77 1.909 2.164 1.452 - 2TET H28 78 2.413 1.932 1.516 - 2TET H29 79 2.603 1.905 1.666 - 2TET H30 80 2.649 2.056 1.844 - 2TET H31 81 2.327 2.310 1.701 - 2TET H32 82 2.602 2.264 1.970 - 2TET H33 83 2.304 2.324 1.925 - 2TET H34 84 2.626 2.422 1.765 - 2TET H35 85 2.619 2.484 1.926 - 2TET H36 86 2.471 2.489 1.820 - 2TET H37 87 2.199 1.977 1.747 - 2TET H38 88 2.126 1.996 1.975 - 3TET C45 89 2.381 2.324 2.109 - 3TET O5 90 2.485 2.305 2.176 - 3TET C46 91 2.261 2.374 2.182 - 3TET C47 92 2.146 2.403 2.109 - 3TET C48 93 2.033 2.465 2.172 - 3TET C49 94 2.038 2.493 2.310 - 3TET C50 95 1.919 2.562 2.370 - 3TET C51 96 1.869 2.534 2.498 - 3TET C52 97 1.765 2.608 2.545 - 3TET C53 98 1.696 2.703 2.472 - 3TET O6 99 1.588 2.767 2.527 - 3TET C54 100 1.519 2.860 2.443 - 3TET C55 101 1.752 2.732 2.347 - 3TET C56 102 1.863 2.670 2.301 - 3TET C57 103 1.930 2.432 2.595 - 3TET C58 104 1.948 2.458 2.730 - 3TET C59 105 2.005 2.361 2.819 - 3TET C60 106 2.038 2.239 2.769 - 3TET C61 107 2.015 2.209 2.633 - 3TET C62 108 1.960 2.301 2.551 - 3TET C63 109 2.030 2.060 2.590 - 3TET N3 110 2.143 2.039 2.495 - 3TET C64 111 1.908 1.998 2.528 - 3TET C65 112 2.156 2.464 2.382 - 3TET C66 113 2.266 2.403 2.320 - 3TET H39 114 2.146 2.371 2.005 - 3TET H40 115 1.942 2.488 2.117 - 3TET H41 116 1.740 2.587 2.648 - 3TET H42 117 1.576 2.953 2.441 - 3TET H43 118 1.422 2.882 2.490 - 3TET H44 119 1.496 2.824 2.342 - 3TET H45 120 1.728 2.826 2.297 - 3TET H46 121 1.894 2.707 2.204 - 3TET H47 122 1.925 2.558 2.768 - 3TET H48 123 2.020 2.393 2.921 - 3TET H49 124 2.072 2.160 2.836 - 3TET H50 125 1.943 2.282 2.446 - 3TET H51 126 2.052 2.016 2.688 - 3TET H52 127 2.181 2.122 2.448 - 3TET H53 128 1.886 2.039 2.429 - 3TET H54 129 1.828 2.015 2.600 - 3TET H55 130 1.916 1.889 2.517 - 3TET H56 131 2.171 2.490 2.486 - 3TET H57 132 2.351 2.387 2.385 - 4TET C67 133 2.224 1.927 2.492 - 4TET O7 134 2.208 1.846 2.584 - 4TET C68 135 2.327 1.904 2.396 - 4TET C69 136 2.335 1.981 2.274 - 4TET C70 137 2.436 1.961 2.184 - 4TET C71 138 2.531 1.865 2.205 - 4TET C72 139 2.627 1.831 2.100 - 4TET C73 140 2.770 1.843 2.124 - 4TET C74 141 2.851 1.785 2.033 - 4TET C75 142 2.808 1.715 1.920 - 4TET O8 143 2.888 1.657 1.830 - 4TET C76 144 2.865 1.516 1.810 - 4TET C77 145 2.672 1.724 1.893 - 4TET C78 146 2.580 1.783 1.979 - 4TET C79 147 2.823 1.914 2.234 - 4TET C80 148 2.923 1.857 2.318 - 4TET C81 149 2.961 1.927 2.434 - 4TET C82 150 2.912 2.061 2.457 - 4TET C83 151 2.813 2.114 2.375 - 4TET C84 152 2.767 2.041 2.266 - 4TET C85 153 2.756 2.252 2.410 - 4TET N4 154 2.615 2.236 2.427 - 4TET C86 155 2.788 2.358 2.304 - 4TET C87 156 2.533 1.785 2.324 - 4TET C88 157 2.429 1.802 2.417 - 4TET H58 158 2.251 2.048 2.258 - 4TET H59 159 2.440 2.022 2.094 - 4TET H60 160 2.959 1.793 2.035 - 4TET H61 161 2.792 1.510 1.728 - 4TET H62 162 2.826 1.479 1.906 - 4TET H63 163 2.958 1.463 1.789 - 4TET H64 164 2.632 1.676 1.804 - 4TET H65 165 2.474 1.772 1.959 - 4TET H66 166 2.978 1.769 2.287 - 4TET H67 167 3.041 1.884 2.493 - 4TET H68 168 2.953 2.111 2.544 - 4TET H69 169 2.686 2.080 2.203 - 4TET H70 170 2.799 2.287 2.504 - 4TET H71 171 2.555 2.238 2.344 - 4TET H72 172 2.897 2.361 2.294 - 4TET H73 173 2.747 2.455 2.334 - 4TET H74 174 2.742 2.326 2.210 - 4TET H75 175 2.609 1.713 2.349 - 4TET H76 176 2.429 1.740 2.507 - 5CAP C89 177 1.872 1.756 1.687 - 5CAP O9 178 1.755 1.824 1.720 - 5CAP H77 179 1.891 1.676 1.760 - 5CAP H78 180 1.961 1.819 1.692 - 5CAP H79 181 1.860 1.710 1.587 - 6CAP C90 182 2.688 2.133 2.880 - 6CAP C91 183 2.571 2.151 2.780 - 6CAP C92 184 2.487 2.274 2.827 - 6CAP C93 185 2.492 2.023 2.785 - 6CAP O10 186 2.627 2.182 2.650 - 6CAP C94 187 2.550 2.204 2.542 - 6CAP O11 188 2.428 2.188 2.540 - 6CAP H80 189 2.747 2.047 2.849 - 6CAP H81 190 2.643 2.121 2.980 - 6CAP H82 191 2.748 2.224 2.882 - 6CAP H83 192 2.449 2.257 2.928 - 6CAP H84 193 2.398 2.285 2.765 - 6CAP H85 194 2.549 2.363 2.826 - 6CAP H86 195 2.448 2.004 2.884 - 6CAP H87 196 2.405 2.027 2.718 - 6CAP H88 197 2.551 1.933 2.767 - 4.31503 4.31503 4.31503 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 5600.0 - 197 - 1TET C1 1 1.926 2.386 1.677 - 1TET O1 2 2.021 2.411 1.753 - 1TET C2 3 1.789 2.385 1.732 - 1TET C3 4 1.688 2.328 1.653 - 1TET C4 5 1.555 2.320 1.701 - 1TET C5 6 1.520 2.379 1.823 - 1TET C6 7 1.378 2.358 1.865 - 1TET C7 8 1.335 2.335 2.003 - 1TET C8 9 1.195 2.341 2.031 - 1TET C9 10 1.101 2.358 1.933 - 1TET O2 11 0.968 2.370 1.973 - 1TET C10 12 0.867 2.320 1.879 - 1TET C11 13 1.142 2.371 1.803 - 1TET C12 14 1.281 2.369 1.767 - 1TET C13 15 1.426 2.323 2.116 - 1TET C14 16 1.421 2.414 2.224 - 1TET C15 17 1.509 2.393 2.332 - 1TET C16 18 1.597 2.285 2.337 - 1TET C17 19 1.607 2.196 2.227 - 1TET C18 20 1.515 2.213 2.119 - 1TET C19 21 1.698 2.074 2.229 - 1TET N1 22 1.782 2.061 2.112 - 1TET C20 23 1.620 1.941 2.248 - 1TET C21 24 1.621 2.428 1.905 - 1TET C22 25 1.751 2.431 1.860 - 1TET H1 26 1.704 2.283 1.556 - 1TET H2 27 1.485 2.271 1.634 - 1TET H3 28 1.164 2.355 2.134 - 1TET H4 29 0.893 2.215 1.859 - 1TET H5 30 0.861 2.374 1.785 - 1TET H6 31 0.770 2.321 1.928 - 1TET H7 32 1.075 2.381 1.718 - 1TET H8 33 1.299 2.381 1.661 - 1TET H9 34 1.361 2.504 2.223 - 1TET H10 35 1.505 2.457 2.420 - 1TET H11 36 1.652 2.255 2.426 - 1TET H12 37 1.524 2.135 2.043 - 1TET H13 38 1.762 2.090 2.317 - 1TET H14 39 1.739 2.072 2.020 - 1TET H15 40 1.687 1.857 2.235 - 1TET H16 41 1.538 1.941 2.176 - 1TET H17 42 1.580 1.925 2.350 - 1TET H18 43 1.594 2.471 2.001 - 1TET H19 44 1.826 2.470 1.929 - 2TET C23 45 1.909 2.008 2.106 - 2TET O3 46 1.973 1.985 2.209 - 2TET C24 47 1.968 1.989 1.970 - 2TET C25 48 1.905 2.041 1.855 - 2TET C26 49 1.962 2.027 1.727 - 2TET C27 50 2.080 1.956 1.709 - 2TET C28 51 2.141 1.936 1.573 - 2TET C29 52 2.276 1.953 1.532 - 2TET C30 53 2.308 1.927 1.399 - 2TET C31 54 2.218 1.869 1.314 - 2TET O4 55 2.268 1.841 1.184 - 2TET C32 56 2.172 1.805 1.077 - 2TET C33 57 2.089 1.836 1.353 - 2TET C34 58 2.052 1.876 1.478 - 2TET C35 59 2.378 2.018 1.615 - 2TET C36 60 2.509 1.958 1.618 - 2TET C37 61 2.609 2.010 1.703 - 2TET C38 62 2.585 2.117 1.790 - 2TET C39 63 2.464 2.188 1.776 - 2TET C40 64 2.359 2.137 1.692 - 2TET C41 65 2.446 2.315 1.857 - 2TET N2 66 2.324 2.303 1.939 - 2TET C42 67 2.430 2.435 1.772 - 2TET C43 68 2.151 1.915 1.822 - 2TET C44 69 2.093 1.926 1.945 - 2TET H20 70 1.807 2.087 1.853 - 2TET H21 71 1.914 2.068 1.639 - 2TET H22 72 2.405 1.952 1.357 - 2TET H23 73 2.224 1.817 0.981 - 2TET H24 74 2.081 1.867 1.074 - 2TET H25 75 2.144 1.700 1.090 - 2TET H26 76 2.011 1.799 1.288 - 2TET H27 77 1.948 1.857 1.508 - 2TET H28 78 2.527 1.868 1.561 - 2TET H29 79 2.706 1.961 1.699 - 2TET H30 80 2.670 2.150 1.848 - 2TET H31 81 2.266 2.191 1.690 - 2TET H32 82 2.536 2.324 1.919 - 2TET H33 83 2.232 2.320 1.898 - 2TET H34 84 2.518 2.435 1.708 - 2TET H35 85 2.435 2.526 1.832 - 2TET H36 86 2.337 2.443 1.715 - 2TET H37 87 2.248 1.867 1.814 - 2TET H38 88 2.149 1.883 2.027 - 3TET C45 89 2.338 2.298 2.078 - 3TET O5 90 2.444 2.272 2.131 - 3TET C46 91 2.224 2.332 2.159 - 3TET C47 92 2.092 2.321 2.111 - 3TET C48 93 1.974 2.359 2.181 - 3TET C49 94 1.992 2.425 2.302 - 3TET C50 95 1.879 2.492 2.376 - 3TET C51 96 1.864 2.479 2.517 - 3TET C52 97 1.761 2.563 2.579 - 3TET C53 98 1.686 2.655 2.503 - 3TET O6 99 1.591 2.739 2.559 - 3TET C54 100 1.629 2.818 2.670 - 3TET C55 101 1.709 2.664 2.367 - 3TET C56 102 1.798 2.575 2.302 - 3TET C57 103 1.938 2.392 2.600 - 3TET C58 104 1.983 2.449 2.722 - 3TET C59 105 2.048 2.363 2.813 - 3TET C60 106 2.057 2.223 2.789 - 3TET C61 107 2.013 2.165 2.665 - 3TET C62 108 1.958 2.255 2.567 - 3TET C63 109 2.033 2.016 2.642 - 3TET N3 110 2.137 2.003 2.538 - 3TET C64 111 1.901 1.951 2.591 - 3TET C65 112 2.125 2.441 2.352 - 3TET C66 113 2.234 2.394 2.286 - 3TET H39 114 2.077 2.271 2.016 - 3TET H40 115 1.875 2.350 2.139 - 3TET H41 116 1.752 2.568 2.687 - 3TET H42 117 1.671 2.760 2.752 - 3TET H43 118 1.538 2.871 2.702 - 3TET H44 119 1.710 2.884 2.639 - 3TET H45 120 1.644 2.731 2.311 - 3TET H46 121 1.797 2.583 2.194 - 3TET H47 122 1.967 2.552 2.751 - 3TET H48 123 2.088 2.392 2.910 - 3TET H49 124 2.102 2.161 2.865 - 3TET H50 125 1.923 2.216 2.472 - 3TET H51 126 2.069 1.964 2.731 - 3TET H52 127 2.162 2.089 2.490 - 3TET H53 128 1.824 1.959 2.668 - 3TET H54 129 1.905 1.843 2.570 - 3TET H55 130 1.875 2.005 2.499 - 3TET H56 131 2.140 2.493 2.445 - 3TET H57 132 2.335 2.404 2.326 - 4TET C67 133 2.225 1.897 2.532 - 4TET O7 134 2.228 1.813 2.622 - 4TET C68 135 2.314 1.885 2.411 - 4TET C69 136 2.299 1.967 2.297 - 4TET C70 137 2.381 1.945 2.190 - 4TET C71 138 2.496 1.861 2.201 - 4TET C72 139 2.597 1.836 2.097 - 4TET C73 140 2.733 1.871 2.109 - 4TET C74 141 2.822 1.836 2.002 - 4TET C75 142 2.775 1.770 1.891 - 4TET O8 143 2.867 1.740 1.791 - 4TET C76 144 2.818 1.697 1.663 - 4TET C77 145 2.633 1.737 1.879 - 4TET C78 146 2.545 1.776 1.981 - 4TET C79 147 2.788 1.955 2.219 - 4TET C80 148 2.912 1.922 2.279 - 4TET C81 149 2.964 2.009 2.376 - 4TET C82 150 2.902 2.131 2.411 - 4TET C83 151 2.781 2.161 2.353 - 4TET C84 152 2.728 2.079 2.253 - 4TET C85 153 2.697 2.276 2.401 - 4TET N4 154 2.561 2.231 2.411 - 4TET C86 155 2.695 2.386 2.303 - 4TET C87 156 2.512 1.781 2.321 - 4TET C88 157 2.411 1.790 2.417 - 4TET H58 158 2.217 2.037 2.290 - 4TET H59 159 2.361 1.997 2.096 - 4TET H60 160 2.928 1.859 2.005 - 4TET H61 161 2.742 1.619 1.677 - 4TET H62 162 2.902 1.665 1.601 - 4TET H63 163 2.776 1.784 1.614 - 4TET H64 164 2.589 1.689 1.792 - 4TET H65 165 2.442 1.741 1.974 - 4TET H66 166 2.968 1.834 2.247 - 4TET H67 167 3.045 1.972 2.436 - 4TET H68 168 2.947 2.197 2.485 - 4TET H69 169 2.632 2.098 2.204 - 4TET H70 170 2.739 2.315 2.494 - 4TET H71 171 2.507 2.213 2.327 - 4TET H72 172 2.786 2.447 2.315 - 4TET H73 173 2.608 2.452 2.312 - 4TET H74 174 2.690 2.352 2.199 - 4TET H75 175 2.583 1.700 2.335 - 4TET H76 176 2.409 1.716 2.496 - 5CAP C89 177 2.072 2.315 1.504 - 5CAP O9 178 1.939 2.341 1.551 - 5CAP H77 179 2.142 2.395 1.532 - 5CAP H78 180 2.079 2.297 1.396 - 5CAP H79 181 2.098 2.221 1.553 - 6CAP C90 182 2.409 2.325 2.783 - 6CAP C91 183 2.489 2.197 2.771 - 6CAP C92 184 2.400 2.075 2.805 - 6CAP C93 185 2.603 2.210 2.871 - 6CAP O10 186 2.560 2.186 2.643 - 6CAP C94 187 2.495 2.202 2.527 - 6CAP O11 188 2.374 2.182 2.509 - 6CAP H80 189 2.323 2.321 2.715 - 6CAP H81 190 2.474 2.403 2.745 - 6CAP H82 191 2.367 2.338 2.883 - 6CAP H83 192 2.328 2.069 2.722 - 6CAP H84 193 2.342 2.085 2.896 - 6CAP H85 194 2.465 1.987 2.809 - 6CAP H86 195 2.559 2.238 2.968 - 6CAP H87 196 2.654 2.115 2.890 - 6CAP H88 197 2.675 2.286 2.842 - 4.33088 4.33088 4.33088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 5800.0 - 197 - 1TET C1 1 1.806 2.379 1.540 - 1TET O1 2 1.884 2.457 1.586 - 1TET C2 3 1.680 2.345 1.613 - 1TET C3 4 1.626 2.218 1.594 - 1TET C4 5 1.504 2.184 1.656 - 1TET C5 6 1.440 2.266 1.746 - 1TET C6 7 1.314 2.226 1.807 - 1TET C7 8 1.270 2.255 1.942 - 1TET C8 9 1.137 2.231 1.980 - 1TET C9 10 1.043 2.166 1.893 - 1TET O2 11 0.913 2.136 1.924 - 1TET C10 12 0.873 2.144 2.062 - 1TET C11 13 1.093 2.135 1.765 - 1TET C12 14 1.219 2.162 1.724 - 1TET C13 15 1.369 2.293 2.040 - 1TET C14 16 1.346 2.402 2.131 - 1TET C15 17 1.435 2.439 2.230 - 1TET C16 18 1.552 2.361 2.252 - 1TET C17 19 1.568 2.240 2.175 - 1TET C18 20 1.478 2.219 2.068 - 1TET C19 21 1.684 2.150 2.211 - 1TET N1 22 1.769 2.139 2.097 - 1TET C20 23 1.630 2.012 2.245 - 1TET C21 24 1.498 2.384 1.774 - 1TET C22 25 1.616 2.428 1.706 - 1TET H1 26 1.661 2.145 1.522 - 1TET H2 27 1.461 2.085 1.642 - 1TET H3 28 1.105 2.251 2.082 - 1TET H4 29 0.775 2.096 2.071 - 1TET H5 30 0.866 2.249 2.093 - 1TET H6 31 0.943 2.090 2.126 - 1TET H7 32 1.018 2.089 1.700 - 1TET H8 33 1.249 2.146 1.622 - 1TET H9 34 1.262 2.471 2.118 - 1TET H10 35 1.415 2.527 2.291 - 1TET H11 36 1.618 2.372 2.337 - 1TET H12 37 1.490 2.125 2.015 - 1TET H13 38 1.743 2.189 2.294 - 1TET H14 39 1.726 2.139 2.004 - 1TET H15 40 1.575 1.966 2.162 - 1TET H16 41 1.572 2.014 2.337 - 1TET H17 42 1.711 1.941 2.265 - 1TET H18 43 1.457 2.450 1.849 - 1TET H19 44 1.662 2.524 1.727 - 2TET C23 45 1.903 2.098 2.109 - 2TET O3 46 1.939 2.056 2.219 - 2TET C24 47 1.975 2.086 1.985 - 2TET C25 48 1.958 2.179 1.884 - 2TET C26 49 2.030 2.172 1.767 - 2TET C27 50 2.120 2.071 1.745 - 2TET C28 51 2.169 2.045 1.617 - 2TET C29 52 2.306 2.044 1.582 - 2TET C30 53 2.337 2.020 1.446 - 2TET C31 54 2.237 1.995 1.348 - 2TET O4 55 2.281 1.968 1.217 - 2TET C32 56 2.190 1.944 1.108 - 2TET C33 57 2.105 1.986 1.383 - 2TET C34 58 2.074 2.014 1.519 - 2TET C35 59 2.409 2.064 1.681 - 2TET C36 60 2.517 1.977 1.689 - 2TET C37 61 2.618 1.992 1.781 - 2TET C38 62 2.615 2.098 1.879 - 2TET C39 63 2.505 2.181 1.877 - 2TET C40 64 2.406 2.167 1.779 - 2TET C41 65 2.502 2.294 1.978 - 2TET N2 66 2.376 2.311 2.046 - 2TET C42 67 2.546 2.421 1.913 - 2TET C43 68 2.151 1.986 1.854 - 2TET C44 69 2.075 1.993 1.973 - 2TET H20 70 1.892 2.264 1.893 - 2TET H21 71 2.008 2.242 1.686 - 2TET H22 72 2.441 2.032 1.416 - 2TET H23 73 2.245 1.930 1.015 - 2TET H24 74 2.128 2.033 1.091 - 2TET H25 75 2.128 1.856 1.128 - 2TET H26 76 2.029 1.959 1.312 - 2TET H27 77 1.973 1.997 1.554 - 2TET H28 78 2.521 1.895 1.618 - 2TET H29 79 2.704 1.926 1.786 - 2TET H30 80 2.696 2.109 1.952 - 2TET H31 81 2.335 2.249 1.775 - 2TET H32 82 2.579 2.274 2.054 - 2TET H33 83 2.295 2.328 1.986 - 2TET H34 84 2.475 2.453 1.835 - 2TET H35 85 2.648 2.403 1.878 - 2TET H36 86 2.558 2.499 1.988 - 2TET H37 87 2.231 1.912 1.842 - 2TET H38 88 2.094 1.926 2.057 - 3TET C45 89 2.358 2.340 2.181 - 3TET O5 90 2.456 2.325 2.258 - 3TET C46 91 2.224 2.379 2.240 - 3TET C47 92 2.113 2.395 2.159 - 3TET C48 93 1.995 2.449 2.207 - 3TET C49 94 1.986 2.485 2.345 - 3TET C50 95 1.863 2.555 2.383 - 3TET C51 96 1.800 2.522 2.507 - 3TET C52 97 1.681 2.593 2.532 - 3TET C53 98 1.624 2.683 2.443 - 3TET O6 99 1.504 2.734 2.479 - 3TET C54 100 1.428 2.808 2.377 - 3TET C55 101 1.695 2.723 2.326 - 3TET C56 102 1.815 2.653 2.299 - 3TET C57 103 1.843 2.427 2.610 - 3TET C58 104 1.838 2.452 2.748 - 3TET C59 105 1.886 2.359 2.842 - 3TET C60 106 1.935 2.239 2.798 - 3TET C61 107 1.919 2.198 2.668 - 3TET C62 108 1.879 2.296 2.576 - 3TET C63 109 1.951 2.060 2.617 - 3TET N3 110 2.061 2.058 2.526 - 3TET C64 111 1.833 1.996 2.562 - 3TET C65 112 2.095 2.458 2.431 - 3TET C66 113 2.212 2.402 2.379 - 3TET H39 114 2.131 2.368 2.054 - 3TET H40 115 1.910 2.456 2.141 - 3TET H41 116 1.624 2.576 2.621 - 3TET H42 117 1.335 2.845 2.421 - 3TET H43 118 1.401 2.745 2.291 - 3TET H44 119 1.489 2.887 2.332 - 3TET H45 120 1.659 2.803 2.263 - 3TET H46 121 1.868 2.671 2.206 - 3TET H47 122 1.806 2.553 2.772 - 3TET H48 123 1.900 2.386 2.946 - 3TET H49 124 1.980 2.168 2.868 - 3TET H50 125 1.882 2.265 2.473 - 3TET H51 126 1.978 1.998 2.703 - 3TET H52 127 2.040 2.085 2.430 - 3TET H53 128 1.822 2.020 2.456 - 3TET H54 129 1.745 2.032 2.616 - 3TET H55 130 1.836 1.888 2.581 - 3TET H56 131 2.095 2.479 2.538 - 3TET H57 132 2.289 2.382 2.454 - 4TET C67 133 2.188 2.032 2.561 - 4TET O7 134 2.218 2.014 2.677 - 4TET C68 135 2.283 1.999 2.454 - 4TET C69 136 2.270 2.049 2.326 - 4TET C70 137 2.363 2.016 2.224 - 4TET C71 138 2.468 1.923 2.244 - 4TET C72 139 2.540 1.859 2.138 - 4TET C73 140 2.676 1.838 2.134 - 4TET C74 141 2.739 1.761 2.036 - 4TET C75 142 2.663 1.705 1.938 - 4TET O8 143 2.733 1.635 1.841 - 4TET C76 144 2.670 1.550 1.740 - 4TET C77 145 2.523 1.717 1.940 - 4TET C78 146 2.459 1.800 2.037 - 4TET C79 147 2.773 1.911 2.222 - 4TET C80 148 2.879 1.842 2.280 - 4TET C81 149 2.976 1.911 2.349 - 4TET C82 150 2.960 2.050 2.375 - 4TET C83 151 2.847 2.118 2.329 - 4TET C84 152 2.751 2.047 2.254 - 4TET C85 153 2.815 2.262 2.370 - 4TET N4 154 2.688 2.262 2.447 - 4TET C86 155 2.802 2.354 2.254 - 4TET C87 156 2.486 1.883 2.374 - 4TET C88 157 2.401 1.921 2.477 - 4TET H58 158 2.182 2.109 2.307 - 4TET H59 159 2.343 2.044 2.121 - 4TET H60 160 2.847 1.754 2.031 - 4TET H61 161 2.612 1.619 1.677 - 4TET H62 162 2.599 1.480 1.786 - 4TET H63 163 2.752 1.495 1.692 - 4TET H64 164 2.465 1.664 1.864 - 4TET H65 165 2.350 1.803 2.044 - 4TET H66 166 2.892 1.734 2.277 - 4TET H67 167 3.054 1.850 2.392 - 4TET H68 168 3.035 2.099 2.437 - 4TET H69 169 2.661 2.099 2.226 - 4TET H70 170 2.899 2.295 2.432 - 4TET H71 171 2.605 2.286 2.395 - 4TET H72 172 2.844 2.303 2.167 - 4TET H73 173 2.848 2.452 2.271 - 4TET H74 174 2.698 2.371 2.224 - 4TET H75 175 2.574 1.827 2.404 - 4TET H76 176 2.428 1.895 2.579 - 5CAP C89 177 1.939 2.349 1.350 - 5CAP O9 178 1.828 2.310 1.429 - 5CAP H77 179 1.928 2.305 1.250 - 5CAP H78 180 2.036 2.324 1.394 - 5CAP H79 181 1.936 2.458 1.338 - 6CAP C90 182 2.748 2.134 2.873 - 6CAP C91 183 2.813 2.100 2.745 - 6CAP C92 184 2.756 1.972 2.687 - 6CAP C93 185 2.956 2.074 2.773 - 6CAP O10 186 2.802 2.206 2.645 - 6CAP C94 187 2.687 2.218 2.578 - 6CAP O11 188 2.577 2.207 2.619 - 6CAP H80 189 2.758 2.241 2.892 - 6CAP H81 190 2.778 2.079 2.963 - 6CAP H82 191 2.641 2.110 2.871 - 6CAP H83 192 2.780 1.886 2.749 - 6CAP H84 193 2.798 1.938 2.591 - 6CAP H85 194 2.648 1.982 2.674 - 6CAP H86 195 3.012 2.067 2.679 - 6CAP H87 196 3.011 2.144 2.835 - 6CAP H88 197 2.967 1.975 2.818 - 4.33070 4.33070 4.33070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6000.0 - 197 - 1TET C1 1 1.924 2.385 1.673 - 1TET O1 2 2.001 2.411 1.768 - 1TET C2 3 1.778 2.366 1.710 - 1TET C3 4 1.700 2.272 1.635 - 1TET C4 5 1.569 2.246 1.667 - 1TET C5 6 1.510 2.317 1.776 - 1TET C6 7 1.367 2.296 1.804 - 1TET C7 8 1.321 2.297 1.939 - 1TET C8 9 1.183 2.292 1.957 - 1TET C9 10 1.085 2.290 1.852 - 1TET O2 11 0.952 2.271 1.872 - 1TET C10 12 0.902 2.252 2.005 - 1TET C11 13 1.139 2.285 1.724 - 1TET C12 14 1.280 2.288 1.698 - 1TET C13 15 1.406 2.305 2.059 - 1TET C14 16 1.377 2.412 2.141 - 1TET C15 17 1.455 2.426 2.258 - 1TET C16 18 1.552 2.340 2.295 - 1TET C17 19 1.584 2.233 2.206 - 1TET C18 20 1.505 2.215 2.091 - 1TET C19 21 1.693 2.135 2.240 - 1TET N1 22 1.763 2.097 2.118 - 1TET C20 23 1.638 2.011 2.312 - 1TET C21 24 1.578 2.421 1.839 - 1TET C22 25 1.714 2.436 1.814 - 1TET H1 26 1.746 2.208 1.560 - 1TET H2 27 1.519 2.162 1.618 - 1TET H3 28 1.149 2.292 2.060 - 1TET H4 29 0.794 2.244 1.998 - 1TET H5 30 0.928 2.340 2.065 - 1TET H6 31 0.940 2.162 2.055 - 1TET H7 32 1.070 2.274 1.641 - 1TET H8 33 1.312 2.283 1.594 - 1TET H9 34 1.307 2.490 2.116 - 1TET H10 35 1.438 2.513 2.322 - 1TET H11 36 1.607 2.358 2.387 - 1TET H12 37 1.522 2.132 2.023 - 1TET H13 38 1.767 2.177 2.310 - 1TET H14 39 1.713 2.117 2.031 - 1TET H15 40 1.584 2.031 2.405 - 1TET H16 41 1.720 1.941 2.336 - 1TET H17 42 1.575 1.949 2.248 - 1TET H18 43 1.528 2.496 1.901 - 1TET H19 44 1.770 2.515 1.863 - 2TET C23 45 1.890 2.041 2.111 - 2TET O3 46 1.946 2.003 2.218 - 2TET C24 47 1.948 2.013 1.985 - 2TET C25 48 1.882 2.035 1.858 - 2TET C26 49 1.949 2.010 1.737 - 2TET C27 50 2.085 1.964 1.741 - 2TET C28 51 2.151 1.927 1.610 - 2TET C29 52 2.290 1.960 1.579 - 2TET C30 53 2.346 1.923 1.458 - 2TET C31 54 2.269 1.854 1.364 - 2TET O4 55 2.335 1.820 1.246 - 2TET C32 56 2.255 1.819 1.129 - 2TET C33 57 2.134 1.818 1.398 - 2TET C34 58 2.072 1.858 1.520 - 2TET C35 59 2.378 2.031 1.670 - 2TET C36 60 2.501 1.972 1.697 - 2TET C37 61 2.591 2.039 1.776 - 2TET C38 62 2.568 2.173 1.817 - 2TET C39 63 2.441 2.230 1.794 - 2TET C40 64 2.345 2.156 1.724 - 2TET C41 65 2.409 2.359 1.867 - 2TET N2 66 2.289 2.341 1.948 - 2TET C42 67 2.389 2.473 1.767 - 2TET C43 68 2.147 1.946 1.867 - 2TET C44 69 2.085 1.979 1.983 - 2TET H20 70 1.776 2.056 1.849 - 2TET H21 71 1.898 2.011 1.641 - 2TET H22 72 2.448 1.950 1.432 - 2TET H23 73 2.190 1.730 1.129 - 2TET H24 74 2.312 1.810 1.035 - 2TET H25 75 2.195 1.910 1.125 - 2TET H26 76 2.092 1.751 1.323 - 2TET H27 77 1.969 1.830 1.539 - 2TET H28 78 2.524 1.877 1.648 - 2TET H29 79 2.689 1.992 1.782 - 2TET H30 80 2.640 2.229 1.875 - 2TET H31 81 2.245 2.195 1.709 - 2TET H32 82 2.496 2.387 1.928 - 2TET H33 83 2.198 2.362 1.905 - 2TET H34 84 2.318 2.448 1.688 - 2TET H35 85 2.482 2.493 1.712 - 2TET H36 86 2.352 2.562 1.817 - 2TET H37 87 2.249 1.909 1.873 - 2TET H38 88 2.147 1.973 2.071 - 3TET C45 89 2.296 2.337 2.085 - 3TET O5 90 2.406 2.311 2.140 - 3TET C46 91 2.176 2.379 2.168 - 3TET C47 92 2.045 2.393 2.116 - 3TET C48 93 1.939 2.443 2.200 - 3TET C49 94 1.967 2.475 2.332 - 3TET C50 95 1.867 2.542 2.426 - 3TET C51 96 1.863 2.518 2.562 - 3TET C52 97 1.768 2.597 2.644 - 3TET C53 98 1.684 2.689 2.593 - 3TET O6 99 1.605 2.754 2.685 - 3TET C54 100 1.492 2.829 2.633 - 3TET C55 101 1.687 2.710 2.454 - 3TET C56 102 1.768 2.629 2.368 - 3TET C57 103 1.948 2.419 2.634 - 3TET C58 104 2.024 2.454 2.739 - 3TET C59 105 2.108 2.368 2.806 - 3TET C60 106 2.104 2.238 2.774 - 3TET C61 107 2.031 2.190 2.662 - 3TET C62 108 1.950 2.283 2.594 - 3TET C63 109 2.035 2.040 2.627 - 3TET N3 110 2.140 2.026 2.532 - 3TET C64 111 1.899 1.987 2.570 - 3TET C65 112 2.097 2.462 2.381 - 3TET C66 113 2.198 2.416 2.303 - 3TET H39 114 2.030 2.370 2.012 - 3TET H40 115 1.836 2.452 2.167 - 3TET H41 116 1.762 2.583 2.751 - 3TET H42 117 1.445 2.881 2.717 - 3TET H43 118 1.421 2.757 2.591 - 3TET H44 119 1.519 2.905 2.559 - 3TET H45 120 1.619 2.777 2.402 - 3TET H46 121 1.760 2.649 2.261 - 3TET H47 122 2.020 2.561 2.764 - 3TET H48 123 2.174 2.399 2.887 - 3TET H49 124 2.167 2.164 2.821 - 3TET H50 125 1.894 2.249 2.507 - 3TET H51 126 2.056 1.984 2.718 - 3TET H52 127 2.173 2.113 2.492 - 3TET H53 128 1.857 2.033 2.480 - 3TET H54 129 1.817 1.971 2.641 - 3TET H55 130 1.923 1.890 2.527 - 3TET H56 131 2.127 2.491 2.481 - 3TET H57 132 2.296 2.409 2.348 - 4TET C67 133 2.197 1.912 2.491 - 4TET O7 134 2.171 1.812 2.558 - 4TET C68 135 2.305 1.901 2.393 - 4TET C69 136 2.312 1.985 2.282 - 4TET C70 137 2.399 1.967 2.173 - 4TET C71 138 2.487 1.859 2.182 - 4TET C72 139 2.580 1.825 2.072 - 4TET C73 140 2.720 1.855 2.084 - 4TET C74 141 2.806 1.813 1.984 - 4TET C75 142 2.762 1.748 1.868 - 4TET O8 143 2.869 1.712 1.779 - 4TET C76 144 2.826 1.646 1.658 - 4TET C77 145 2.628 1.712 1.865 - 4TET C78 146 2.542 1.751 1.962 - 4TET C79 147 2.776 1.928 2.196 - 4TET C80 148 2.866 1.864 2.278 - 4TET C81 149 2.900 1.931 2.397 - 4TET C82 150 2.846 2.056 2.430 - 4TET C83 151 2.768 2.125 2.334 - 4TET C84 152 2.735 2.064 2.213 - 4TET C85 153 2.723 2.264 2.358 - 4TET N4 154 2.585 2.274 2.398 - 4TET C86 155 2.743 2.354 2.235 - 4TET C87 156 2.492 1.775 2.295 - 4TET C88 157 2.406 1.799 2.403 - 4TET H58 158 2.241 2.066 2.266 - 4TET H59 159 2.393 2.038 2.091 - 4TET H60 160 2.909 1.842 2.003 - 4TET H61 161 2.761 1.716 1.606 - 4TET H62 162 2.767 1.555 1.673 - 4TET H63 163 2.914 1.631 1.595 - 4TET H64 164 2.582 1.661 1.782 - 4TET H65 165 2.439 1.721 1.944 - 4TET H66 166 2.900 1.761 2.262 - 4TET H67 167 2.960 1.877 2.471 - 4TET H68 168 2.884 2.104 2.520 - 4TET H69 169 2.672 2.107 2.137 - 4TET H70 170 2.787 2.307 2.435 - 4TET H71 171 2.516 2.274 2.322 - 4TET H72 172 2.735 2.461 2.255 - 4TET H73 173 2.682 2.324 2.149 - 4TET H74 174 2.848 2.342 2.206 - 4TET H75 175 2.553 1.685 2.292 - 4TET H76 176 2.407 1.728 2.485 - 5CAP C89 177 2.109 2.390 1.514 - 5CAP O9 178 1.968 2.375 1.547 - 5CAP H77 179 2.153 2.293 1.537 - 5CAP H78 180 2.162 2.474 1.560 - 5CAP H79 181 2.112 2.396 1.405 - 6CAP C90 182 2.467 2.233 2.824 - 6CAP C91 183 2.562 2.145 2.744 - 6CAP C92 184 2.487 2.006 2.718 - 6CAP C93 185 2.688 2.113 2.829 - 6CAP O10 186 2.612 2.208 2.629 - 6CAP C94 187 2.531 2.235 2.520 - 6CAP O11 188 2.408 2.254 2.526 - 6CAP H80 189 2.435 2.189 2.918 - 6CAP H81 190 2.382 2.255 2.759 - 6CAP H82 191 2.517 2.327 2.846 - 6CAP H83 192 2.394 2.032 2.666 - 6CAP H84 193 2.459 1.956 2.811 - 6CAP H85 194 2.545 1.946 2.647 - 6CAP H86 195 2.661 2.052 2.915 - 6CAP H87 196 2.762 2.060 2.768 - 6CAP H88 197 2.733 2.205 2.869 - 4.33650 4.33650 4.33650 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6200.0 - 197 - 1TET C1 1 1.675 2.045 1.565 - 1TET O1 2 1.745 2.130 1.514 - 1TET C2 3 1.572 2.077 1.665 - 1TET C3 4 1.496 1.978 1.734 - 1TET C4 5 1.388 2.013 1.820 - 1TET C5 6 1.360 2.149 1.838 - 1TET C6 7 1.253 2.177 1.930 - 1TET C7 8 1.273 2.241 2.057 - 1TET C8 9 1.161 2.255 2.141 - 1TET C9 10 1.035 2.212 2.101 - 1TET O2 11 0.927 2.216 2.180 - 1TET C10 12 0.934 2.320 2.286 - 1TET C11 13 1.011 2.172 1.974 - 1TET C12 14 1.117 2.158 1.887 - 1TET C13 15 1.402 2.290 2.114 - 1TET C14 16 1.408 2.417 2.174 - 1TET C15 17 1.531 2.463 2.221 - 1TET C16 18 1.643 2.375 2.222 - 1TET C17 19 1.633 2.243 2.172 - 1TET C18 20 1.517 2.205 2.112 - 1TET C19 21 1.753 2.144 2.186 - 1TET N1 22 1.822 2.156 2.059 - 1TET C20 23 1.713 2.002 2.220 - 1TET C21 24 1.435 2.242 1.778 - 1TET C22 25 1.543 2.213 1.691 - 1TET H1 26 1.518 1.875 1.710 - 1TET H2 27 1.331 1.933 1.867 - 1TET H3 28 1.175 2.288 2.243 - 1TET H4 29 0.836 2.344 2.328 - 1TET H5 30 0.968 2.415 2.245 - 1TET H6 31 0.999 2.279 2.365 - 1TET H7 32 0.910 2.148 1.942 - 1TET H8 33 1.100 2.112 1.791 - 1TET H9 34 1.322 2.484 2.178 - 1TET H10 35 1.540 2.559 2.270 - 1TET H11 36 1.735 2.402 2.271 - 1TET H12 37 1.499 2.104 2.077 - 1TET H13 38 1.815 2.181 2.268 - 1TET H14 39 1.760 2.186 1.984 - 1TET H15 40 1.661 1.954 2.136 - 1TET H16 41 1.644 1.996 2.305 - 1TET H17 42 1.804 1.948 2.246 - 1TET H18 43 1.404 2.345 1.792 - 1TET H19 44 1.594 2.299 1.649 - 2TET C23 45 1.942 2.095 2.035 - 2TET O3 46 2.007 2.051 2.134 - 2TET C24 47 2.001 2.094 1.900 - 2TET C25 48 1.960 2.181 1.800 - 2TET C26 49 2.022 2.186 1.677 - 2TET C27 50 2.126 2.094 1.647 - 2TET C28 51 2.180 2.094 1.510 - 2TET C29 52 2.316 2.090 1.477 - 2TET C30 53 2.359 2.092 1.343 - 2TET C31 54 2.273 2.103 1.237 - 2TET O4 55 2.332 2.106 1.115 - 2TET C32 56 2.243 2.111 0.999 - 2TET C33 57 2.133 2.109 1.262 - 2TET C34 58 2.093 2.102 1.400 - 2TET C35 59 2.427 2.085 1.573 - 2TET C36 60 2.526 1.982 1.561 - 2TET C37 61 2.616 1.963 1.667 - 2TET C38 62 2.625 2.056 1.770 - 2TET C39 63 2.534 2.159 1.780 - 2TET C40 64 2.430 2.172 1.686 - 2TET C41 65 2.553 2.260 1.881 - 2TET N2 66 2.437 2.306 1.965 - 2TET C42 67 2.607 2.388 1.809 - 2TET C43 68 2.163 2.002 1.742 - 2TET C44 69 2.108 2.005 1.872 - 2TET H20 70 1.874 2.247 1.812 - 2TET H21 71 1.983 2.254 1.601 - 2TET H22 72 2.466 2.094 1.328 - 2TET H23 73 2.162 2.037 0.996 - 2TET H24 74 2.301 2.095 0.909 - 2TET H25 75 2.183 2.202 0.990 - 2TET H26 76 2.057 2.117 1.184 - 2TET H27 77 1.989 2.103 1.434 - 2TET H28 78 2.520 1.911 1.480 - 2TET H29 79 2.683 1.879 1.652 - 2TET H30 80 2.707 2.047 1.841 - 2TET H31 81 2.358 2.254 1.694 - 2TET H32 82 2.623 2.216 1.953 - 2TET H33 83 2.345 2.313 1.922 - 2TET H34 84 2.697 2.359 1.751 - 2TET H35 85 2.640 2.460 1.883 - 2TET H36 86 2.535 2.431 1.740 - 2TET H37 87 2.243 1.937 1.708 - 2TET H38 88 2.149 1.939 1.946 - 3TET C45 89 2.437 2.328 2.098 - 3TET O5 90 2.541 2.321 2.162 - 3TET C46 91 2.309 2.372 2.163 - 3TET C47 92 2.188 2.381 2.090 - 3TET C48 93 2.081 2.447 2.146 - 3TET C49 94 2.087 2.500 2.279 - 3TET C50 95 1.969 2.580 2.332 - 3TET C51 96 1.915 2.572 2.466 - 3TET C52 97 1.804 2.654 2.499 - 3TET C53 98 1.745 2.748 2.415 - 3TET O6 99 1.638 2.825 2.463 - 3TET C54 100 1.602 2.941 2.391 - 3TET C55 101 1.796 2.755 2.285 - 3TET C56 102 1.898 2.667 2.242 - 3TET C57 103 1.960 2.475 2.576 - 3TET C58 104 1.973 2.520 2.709 - 3TET C59 105 1.999 2.428 2.812 - 3TET C60 106 2.003 2.289 2.789 - 3TET C61 107 1.991 2.245 2.654 - 3TET C62 108 1.971 2.339 2.548 - 3TET C63 109 1.993 2.098 2.620 - 3TET N3 110 2.099 2.069 2.530 - 3TET C64 111 1.858 2.056 2.558 - 3TET C65 112 2.205 2.488 2.352 - 3TET C66 113 2.311 2.420 2.294 - 3TET H39 114 2.186 2.340 1.990 - 3TET H40 115 1.993 2.448 2.080 - 3TET H41 116 1.755 2.645 2.595 - 3TET H42 117 1.559 2.917 2.293 - 3TET H43 118 1.690 3.001 2.369 - 3TET H44 119 1.531 3.001 2.448 - 3TET H45 120 1.757 2.829 2.216 - 3TET H46 121 1.941 2.668 2.142 - 3TET H47 122 1.975 2.626 2.732 - 3TET H48 123 2.023 2.467 2.910 - 3TET H49 124 2.019 2.216 2.867 - 3TET H50 125 1.962 2.294 2.448 - 3TET H51 126 2.015 2.040 2.711 - 3TET H52 127 2.127 2.141 2.464 - 3TET H53 128 1.827 2.125 2.478 - 3TET H54 129 1.783 2.072 2.636 - 3TET H55 130 1.857 1.955 2.517 - 3TET H56 131 2.219 2.531 2.451 - 3TET H57 132 2.400 2.413 2.355 - 4TET C67 133 2.175 1.950 2.532 - 4TET O7 134 2.139 1.860 2.611 - 4TET C68 135 2.285 1.927 2.435 - 4TET C69 136 2.298 2.005 2.321 - 4TET C70 137 2.394 1.973 2.223 - 4TET C71 138 2.482 1.863 2.235 - 4TET C72 139 2.584 1.830 2.141 - 4TET C73 140 2.718 1.861 2.152 - 4TET C74 141 2.812 1.820 2.049 - 4TET C75 142 2.773 1.743 1.944 - 4TET O8 143 2.866 1.720 1.848 - 4TET C76 144 2.844 1.624 1.737 - 4TET C77 145 2.637 1.715 1.924 - 4TET C78 146 2.544 1.756 2.026 - 4TET C79 147 2.768 1.940 2.267 - 4TET C80 148 2.878 1.887 2.341 - 4TET C81 149 2.919 1.937 2.462 - 4TET C82 150 2.862 2.050 2.507 - 4TET C83 151 2.759 2.116 2.439 - 4TET C84 152 2.714 2.064 2.315 - 4TET C85 153 2.701 2.249 2.493 - 4TET N4 154 2.562 2.257 2.464 - 4TET C86 155 2.770 2.362 2.416 - 4TET C87 156 2.475 1.788 2.354 - 4TET C88 157 2.370 1.817 2.448 - 4TET H58 158 2.229 2.087 2.304 - 4TET H59 159 2.416 2.034 2.137 - 4TET H60 160 2.917 1.849 2.057 - 4TET H61 161 2.818 1.524 1.774 - 4TET H62 162 2.937 1.612 1.679 - 4TET H63 163 2.763 1.665 1.676 - 4TET H64 164 2.602 1.654 1.842 - 4TET H65 165 2.440 1.730 2.011 - 4TET H66 166 2.919 1.789 2.317 - 4TET H67 167 2.994 1.881 2.516 - 4TET H68 168 2.886 2.080 2.609 - 4TET H69 169 2.637 2.109 2.253 - 4TET H70 170 2.725 2.257 2.599 - 4TET H71 171 2.527 2.232 2.372 - 4TET H72 172 2.873 2.331 2.393 - 4TET H73 173 2.779 2.446 2.486 - 4TET H74 174 2.719 2.395 2.325 - 4TET H75 175 2.542 1.704 2.366 - 4TET H76 176 2.358 1.749 2.532 - 5CAP C89 177 1.828 1.888 1.470 - 5CAP O9 178 1.702 1.917 1.537 - 5CAP H77 179 1.911 1.912 1.537 - 5CAP H78 180 1.846 1.942 1.376 - 5CAP H79 181 1.840 1.780 1.452 - 6CAP C90 182 2.539 2.195 2.915 - 6CAP C91 183 2.477 2.150 2.788 - 6CAP C92 184 2.327 2.132 2.821 - 6CAP C93 185 2.532 2.014 2.743 - 6CAP O10 186 2.506 2.254 2.689 - 6CAP C94 187 2.470 2.235 2.564 - 6CAP O11 188 2.356 2.243 2.524 - 6CAP H80 189 2.527 2.132 3.003 - 6CAP H81 190 2.497 2.291 2.946 - 6CAP H82 191 2.647 2.199 2.896 - 6CAP H83 192 2.311 2.056 2.897 - 6CAP H84 193 2.281 2.092 2.730 - 6CAP H85 194 2.282 2.229 2.843 - 6CAP H86 195 2.641 2.022 2.734 - 6CAP H87 196 2.515 1.938 2.819 - 6CAP H88 197 2.494 1.967 2.652 - 4.32072 4.32072 4.32072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6400.0 - 197 - 1TET C1 1 1.965 2.370 1.712 - 1TET O1 2 2.052 2.407 1.788 - 1TET C2 3 1.826 2.366 1.756 - 1TET C3 4 1.726 2.312 1.674 - 1TET C4 5 1.589 2.316 1.711 - 1TET C5 6 1.549 2.374 1.827 - 1TET C6 7 1.399 2.384 1.855 - 1TET C7 8 1.343 2.374 1.991 - 1TET C8 9 1.203 2.381 1.999 - 1TET C9 10 1.121 2.396 1.894 - 1TET O2 11 0.986 2.379 1.916 - 1TET C10 12 0.908 2.351 1.801 - 1TET C11 13 1.177 2.417 1.768 - 1TET C12 14 1.320 2.418 1.749 - 1TET C13 15 1.423 2.340 2.108 - 1TET C14 16 1.408 2.417 2.227 - 1TET C15 17 1.482 2.384 2.343 - 1TET C16 18 1.577 2.279 2.340 - 1TET C17 19 1.594 2.204 2.225 - 1TET C18 20 1.516 2.233 2.110 - 1TET C19 21 1.694 2.091 2.229 - 1TET N1 22 1.782 2.097 2.112 - 1TET C20 23 1.616 1.956 2.231 - 1TET C21 24 1.648 2.446 1.907 - 1TET C22 25 1.786 2.433 1.869 - 1TET H1 26 1.752 2.270 1.577 - 1TET H2 27 1.517 2.271 1.645 - 1TET H3 28 1.155 2.360 2.094 - 1TET H4 29 0.898 2.441 1.741 - 1TET H5 30 0.807 2.323 1.833 - 1TET H6 31 0.946 2.268 1.741 - 1TET H7 32 1.115 2.443 1.682 - 1TET H8 33 1.367 2.439 1.654 - 1TET H9 34 1.333 2.496 2.227 - 1TET H10 35 1.478 2.448 2.431 - 1TET H11 36 1.637 2.263 2.428 - 1TET H12 37 1.521 2.169 2.022 - 1TET H13 38 1.752 2.093 2.321 - 1TET H14 39 1.760 2.161 2.035 - 1TET H15 40 1.548 1.952 2.146 - 1TET H16 41 1.552 1.953 2.319 - 1TET H17 42 1.678 1.866 2.228 - 1TET H18 43 1.617 2.504 1.994 - 1TET H19 44 1.860 2.477 1.936 - 2TET C23 45 1.883 2.003 2.095 - 2TET O3 46 1.920 1.929 2.190 - 2TET C24 47 1.946 1.998 1.959 - 2TET C25 48 1.882 2.056 1.848 - 2TET C26 49 1.941 2.039 1.726 - 2TET C27 50 2.064 1.969 1.704 - 2TET C28 51 2.124 1.965 1.577 - 2TET C29 52 2.265 1.982 1.560 - 2TET C30 53 2.318 1.965 1.433 - 2TET C31 54 2.243 1.927 1.323 - 2TET O4 55 2.312 1.919 1.203 - 2TET C32 56 2.248 1.845 1.101 - 2TET C33 57 2.109 1.907 1.339 - 2TET C34 58 2.049 1.930 1.467 - 2TET C35 59 2.368 2.028 1.663 - 2TET C36 60 2.496 1.964 1.666 - 2TET C37 61 2.597 2.011 1.753 - 2TET C38 62 2.581 2.123 1.831 - 2TET C39 63 2.458 2.184 1.828 - 2TET C40 64 2.351 2.137 1.746 - 2TET C41 65 2.439 2.307 1.910 - 2TET N2 66 2.312 2.297 1.992 - 2TET C42 67 2.430 2.424 1.818 - 2TET C43 68 2.120 1.905 1.812 - 2TET C44 69 2.063 1.918 1.941 - 2TET H20 70 1.803 2.128 1.866 - 2TET H21 71 1.892 2.087 1.643 - 2TET H22 72 2.424 1.988 1.418 - 2TET H23 73 2.306 1.830 1.009 - 2TET H24 74 2.158 1.898 1.070 - 2TET H25 75 2.232 1.742 1.136 - 2TET H26 76 2.039 1.877 1.261 - 2TET H27 77 1.943 1.917 1.483 - 2TET H28 78 2.507 1.874 1.607 - 2TET H29 79 2.691 1.956 1.746 - 2TET H30 80 2.665 2.159 1.890 - 2TET H31 81 2.254 2.187 1.752 - 2TET H32 82 2.524 2.324 1.976 - 2TET H33 83 2.224 2.334 1.955 - 2TET H34 84 2.424 2.521 1.869 - 2TET H35 85 2.351 2.421 1.743 - 2TET H36 86 2.527 2.424 1.765 - 2TET H37 87 2.211 1.847 1.803 - 2TET H38 88 2.116 1.874 2.025 - 3TET C45 89 2.317 2.277 2.125 - 3TET O5 90 2.421 2.240 2.177 - 3TET C46 91 2.189 2.295 2.205 - 3TET C47 92 2.060 2.321 2.159 - 3TET C48 93 1.960 2.363 2.250 - 3TET C49 94 1.979 2.367 2.388 - 3TET C50 95 1.872 2.437 2.477 - 3TET C51 96 1.834 2.382 2.608 - 3TET C52 97 1.724 2.445 2.676 - 3TET C53 98 1.659 2.559 2.633 - 3TET O6 99 1.573 2.626 2.723 - 3TET C54 100 1.510 2.745 2.667 - 3TET C55 101 1.705 2.610 2.506 - 3TET C56 102 1.812 2.556 2.436 - 3TET C57 103 1.895 2.261 2.664 - 3TET C58 104 1.958 2.277 2.788 - 3TET C59 105 2.011 2.165 2.853 - 3TET C60 106 2.020 2.044 2.788 - 3TET C61 107 1.951 2.025 2.667 - 3TET C62 108 1.891 2.135 2.602 - 3TET C63 109 1.943 1.888 2.609 - 3TET N3 110 2.035 1.875 2.493 - 3TET C64 111 1.807 1.859 2.557 - 3TET C65 112 2.109 2.335 2.434 - 3TET C66 113 2.213 2.307 2.349 - 3TET H39 114 2.038 2.318 2.052 - 3TET H40 115 1.861 2.390 2.214 - 3TET H41 116 1.717 2.409 2.778 - 3TET H42 117 1.589 2.817 2.641 - 3TET H43 118 1.449 2.793 2.744 - 3TET H44 119 1.456 2.721 2.575 - 3TET H45 120 1.659 2.694 2.455 - 3TET H46 121 1.840 2.608 2.345 - 3TET H47 122 1.962 2.376 2.832 - 3TET H48 123 2.050 2.176 2.953 - 3TET H49 124 2.066 1.958 2.835 - 3TET H50 125 1.841 2.124 2.507 - 3TET H51 126 1.965 1.810 2.683 - 3TET H52 127 2.021 1.927 2.406 - 3TET H53 128 1.808 1.761 2.505 - 3TET H54 129 1.778 1.925 2.475 - 3TET H55 130 1.733 1.856 2.635 - 3TET H56 131 2.133 2.339 2.540 - 3TET H57 132 2.313 2.292 2.388 - 4TET C67 133 2.146 1.790 2.493 - 4TET O7 134 2.147 1.702 2.578 - 4TET C68 135 2.256 1.798 2.396 - 4TET C69 136 2.256 1.891 2.295 - 4TET C70 137 2.353 1.889 2.194 - 4TET C71 138 2.457 1.796 2.196 - 4TET C72 139 2.554 1.780 2.081 - 4TET C73 140 2.685 1.827 2.092 - 4TET C74 141 2.774 1.795 1.985 - 4TET C75 142 2.737 1.720 1.873 - 4TET O8 143 2.831 1.704 1.782 - 4TET C76 144 2.804 1.630 1.664 - 4TET C77 145 2.603 1.672 1.870 - 4TET C78 146 2.514 1.703 1.971 - 4TET C79 147 2.742 1.892 2.211 - 4TET C80 148 2.831 1.824 2.289 - 4TET C81 149 2.883 1.886 2.402 - 4TET C82 150 2.858 2.015 2.441 - 4TET C83 151 2.777 2.089 2.355 - 4TET C84 152 2.714 2.026 2.247 - 4TET C85 153 2.763 2.238 2.387 - 4TET N4 154 2.622 2.287 2.374 - 4TET C86 155 2.860 2.311 2.292 - 4TET C87 156 2.462 1.711 2.304 - 4TET C88 157 2.364 1.708 2.401 - 4TET H58 158 2.174 1.962 2.286 - 4TET H59 159 2.342 1.959 2.110 - 4TET H60 160 2.877 1.826 1.999 - 4TET H61 161 2.771 1.529 1.686 - 4TET H62 162 2.888 1.626 1.594 - 4TET H63 163 2.723 1.682 1.612 - 4TET H64 164 2.575 1.595 1.800 - 4TET H65 165 2.412 1.668 1.973 - 4TET H66 166 2.854 1.723 2.259 - 4TET H67 167 2.958 1.832 2.460 - 4TET H68 168 2.901 2.045 2.536 - 4TET H69 169 2.646 2.084 2.186 - 4TET H70 170 2.792 2.254 2.492 - 4TET H71 171 2.570 2.277 2.287 - 4TET H72 172 2.956 2.257 2.291 - 4TET H73 173 2.873 2.418 2.313 - 4TET H74 174 2.817 2.308 2.192 - 4TET H75 175 2.539 1.635 2.306 - 4TET H76 176 2.379 1.635 2.479 - 5CAP C89 177 2.119 2.344 1.536 - 5CAP O9 178 1.987 2.327 1.581 - 5CAP H77 179 2.117 2.358 1.428 - 5CAP H78 180 2.179 2.254 1.552 - 5CAP H79 181 2.169 2.429 1.585 - 6CAP C90 182 2.441 2.525 2.666 - 6CAP C91 183 2.590 2.536 2.644 - 6CAP C92 184 2.664 2.516 2.775 - 6CAP C93 185 2.636 2.675 2.584 - 6CAP O10 186 2.644 2.424 2.564 - 6CAP C94 187 2.591 2.400 2.443 - 6CAP O11 188 2.522 2.477 2.379 - 6CAP H80 189 2.410 2.424 2.691 - 6CAP H81 190 2.395 2.548 2.570 - 6CAP H82 191 2.398 2.589 2.743 - 6CAP H83 192 2.643 2.420 2.824 - 6CAP H84 193 2.652 2.602 2.842 - 6CAP H85 194 2.771 2.515 2.753 - 6CAP H86 195 2.573 2.698 2.498 - 6CAP H87 196 2.619 2.754 2.658 - 6CAP H88 197 2.744 2.664 2.571 - 4.32356 4.32356 4.32356 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6600.0 - 197 - 1TET C1 1 1.946 2.387 1.704 - 1TET O1 2 2.027 2.387 1.792 - 1TET C2 3 1.801 2.407 1.733 - 1TET C3 4 1.698 2.368 1.638 - 1TET C4 5 1.564 2.371 1.676 - 1TET C5 6 1.526 2.422 1.805 - 1TET C6 7 1.383 2.416 1.843 - 1TET C7 8 1.329 2.390 1.970 - 1TET C8 9 1.196 2.393 1.994 - 1TET C9 10 1.104 2.423 1.898 - 1TET O2 11 0.966 2.420 1.908 - 1TET C10 12 0.903 2.417 2.042 - 1TET C11 13 1.157 2.458 1.775 - 1TET C12 14 1.292 2.443 1.744 - 1TET C13 15 1.411 2.355 2.088 - 1TET C14 16 1.417 2.443 2.200 - 1TET C15 17 1.491 2.416 2.321 - 1TET C16 18 1.570 2.298 2.324 - 1TET C17 19 1.567 2.207 2.211 - 1TET C18 20 1.489 2.236 2.098 - 1TET C19 21 1.655 2.081 2.219 - 1TET N1 22 1.746 2.083 2.108 - 1TET C20 23 1.581 1.949 2.217 - 1TET C21 24 1.626 2.472 1.888 - 1TET C22 25 1.761 2.449 1.858 - 1TET H1 26 1.728 2.332 1.540 - 1TET H2 27 1.492 2.335 1.602 - 1TET H3 28 1.167 2.365 2.096 - 1TET H4 29 0.943 2.493 2.109 - 1TET H5 30 0.908 2.319 2.091 - 1TET H6 31 0.801 2.451 2.022 - 1TET H7 32 1.087 2.490 1.698 - 1TET H8 33 1.324 2.476 1.646 - 1TET H9 34 1.367 2.539 2.189 - 1TET H10 35 1.499 2.484 2.405 - 1TET H11 36 1.639 2.275 2.404 - 1TET H12 37 1.478 2.168 2.014 - 1TET H13 38 1.709 2.083 2.314 - 1TET H14 39 1.696 2.088 2.020 - 1TET H15 40 1.508 1.946 2.299 - 1TET H16 41 1.649 1.863 2.225 - 1TET H17 42 1.524 1.938 2.125 - 1TET H18 43 1.605 2.509 1.987 - 1TET H19 44 1.830 2.480 1.935 - 2TET C23 45 1.875 2.032 2.108 - 2TET O3 46 1.927 1.990 2.212 - 2TET C24 47 1.962 2.023 1.987 - 2TET C25 48 1.911 2.075 1.867 - 2TET C26 49 1.981 2.063 1.745 - 2TET C27 50 2.097 1.991 1.735 - 2TET C28 51 2.166 1.970 1.601 - 2TET C29 52 2.305 1.961 1.581 - 2TET C30 53 2.353 1.929 1.453 - 2TET C31 54 2.273 1.912 1.345 - 2TET O4 55 2.329 1.891 1.218 - 2TET C32 56 2.257 1.808 1.128 - 2TET C33 57 2.133 1.924 1.363 - 2TET C34 58 2.081 1.951 1.491 - 2TET C35 59 2.394 2.004 1.693 - 2TET C36 60 2.516 1.935 1.720 - 2TET C37 61 2.608 1.993 1.810 - 2TET C38 62 2.585 2.107 1.881 - 2TET C39 63 2.467 2.183 1.857 - 2TET C40 64 2.375 2.128 1.765 - 2TET C41 65 2.437 2.308 1.933 - 2TET N2 66 2.314 2.282 2.006 - 2TET C42 67 2.432 2.428 1.840 - 2TET C43 68 2.147 1.935 1.856 - 2TET C44 69 2.083 1.946 1.980 - 2TET H20 70 1.822 2.136 1.863 - 2TET H21 71 1.937 2.103 1.654 - 2TET H22 72 2.462 1.929 1.445 - 2TET H23 73 2.196 1.735 1.184 - 2TET H24 74 2.330 1.751 1.070 - 2TET H25 75 2.194 1.865 1.060 - 2TET H26 76 2.063 1.920 1.280 - 2TET H27 77 1.974 1.939 1.501 - 2TET H28 78 2.550 1.845 1.669 - 2TET H29 79 2.697 1.936 1.833 - 2TET H30 80 2.652 2.149 1.954 - 2TET H31 81 2.283 2.180 1.738 - 2TET H32 82 2.515 2.327 2.007 - 2TET H33 83 2.235 2.344 1.990 - 2TET H34 84 2.528 2.431 1.787 - 2TET H35 85 2.417 2.517 1.901 - 2TET H36 86 2.348 2.414 1.770 - 2TET H37 87 2.238 1.876 1.861 - 2TET H38 88 2.122 1.905 2.072 - 3TET C45 89 2.317 2.230 2.130 - 3TET O5 90 2.420 2.179 2.173 - 3TET C46 91 2.200 2.250 2.216 - 3TET C47 92 2.072 2.280 2.164 - 3TET C48 93 1.970 2.325 2.252 - 3TET C49 94 1.983 2.324 2.388 - 3TET C50 95 1.882 2.385 2.478 - 3TET C51 96 1.850 2.336 2.607 - 3TET C52 97 1.769 2.411 2.688 - 3TET C53 98 1.712 2.531 2.646 - 3TET O6 99 1.624 2.582 2.739 - 3TET C54 100 1.599 2.720 2.729 - 3TET C55 101 1.737 2.577 2.516 - 3TET C56 102 1.816 2.497 2.431 - 3TET C57 103 1.903 2.203 2.653 - 3TET C58 104 1.954 2.200 2.780 - 3TET C59 105 2.007 2.083 2.834 - 3TET C60 106 1.993 1.966 2.766 - 3TET C61 107 1.933 1.964 2.632 - 3TET C62 108 1.892 2.087 2.576 - 3TET C63 109 1.920 1.839 2.557 - 3TET N3 110 2.025 1.826 2.462 - 3TET C64 111 1.783 1.822 2.491 - 3TET C65 112 2.111 2.286 2.442 - 3TET C66 113 2.212 2.248 2.352 - 3TET H39 114 2.063 2.279 2.056 - 3TET H40 115 1.878 2.362 2.208 - 3TET H41 116 1.746 2.375 2.788 - 3TET H42 117 1.547 2.749 2.637 - 3TET H43 118 1.692 2.777 2.726 - 3TET H44 119 1.537 2.754 2.813 - 3TET H45 120 1.698 2.672 2.484 - 3TET H46 121 1.830 2.542 2.332 - 3TET H47 122 1.976 2.295 2.828 - 3TET H48 123 2.064 2.080 2.928 - 3TET H49 124 2.019 1.869 2.808 - 3TET H50 125 1.854 2.087 2.474 - 3TET H51 126 1.926 1.759 2.631 - 3TET H52 127 2.039 1.907 2.400 - 3TET H53 128 1.773 1.719 2.457 - 3TET H54 129 1.765 1.888 2.405 - 3TET H55 130 1.705 1.828 2.567 - 3TET H56 131 2.127 2.286 2.550 - 3TET H57 132 2.303 2.207 2.394 - 4TET C67 133 2.112 1.715 2.446 - 4TET O7 134 2.102 1.613 2.513 - 4TET C68 135 2.220 1.724 2.345 - 4TET C69 136 2.267 1.849 2.294 - 4TET C70 137 2.379 1.850 2.209 - 4TET C71 138 2.446 1.734 2.171 - 4TET C72 139 2.573 1.745 2.090 - 4TET C73 140 2.686 1.810 2.141 - 4TET C74 141 2.808 1.799 2.068 - 4TET C75 142 2.818 1.723 1.946 - 4TET O8 143 2.937 1.722 1.875 - 4TET C76 144 2.935 1.702 1.737 - 4TET C77 145 2.695 1.669 1.897 - 4TET C78 146 2.579 1.672 1.975 - 4TET C79 147 2.687 1.888 2.270 - 4TET C80 148 2.674 1.820 2.392 - 4TET C81 149 2.680 1.883 2.517 - 4TET C82 150 2.706 2.021 2.521 - 4TET C83 151 2.718 2.097 2.400 - 4TET C84 152 2.708 2.028 2.279 - 4TET C85 153 2.721 2.252 2.398 - 4TET N4 154 2.614 2.315 2.317 - 4TET C86 155 2.863 2.289 2.348 - 4TET C87 156 2.406 1.615 2.226 - 4TET C88 157 2.300 1.615 2.313 - 4TET H58 158 2.211 1.939 2.323 - 4TET H59 159 2.424 1.941 2.171 - 4TET H60 160 2.904 1.842 2.096 - 4TET H61 161 2.848 1.741 1.684 - 4TET H62 162 2.945 1.594 1.726 - 4TET H63 163 3.024 1.745 1.688 - 4TET H64 164 2.687 1.611 1.805 - 4TET H65 165 2.495 1.624 1.925 - 4TET H66 166 2.669 1.712 2.389 - 4TET H67 167 2.675 1.825 2.608 - 4TET H68 168 2.696 2.070 2.617 - 4TET H69 169 2.731 2.082 2.188 - 4TET H70 170 2.710 2.284 2.502 - 4TET H71 171 2.538 2.254 2.289 - 4TET H72 172 2.871 2.399 2.346 - 4TET H73 173 2.877 2.252 2.246 - 4TET H74 174 2.944 2.246 2.410 - 4TET H75 175 2.475 1.534 2.208 - 4TET H76 176 2.269 1.525 2.364 - 5CAP C89 177 2.110 2.344 1.540 - 5CAP O9 178 1.966 2.345 1.577 - 5CAP H77 179 2.121 2.354 1.432 - 5CAP H78 180 2.158 2.250 1.570 - 5CAP H79 181 2.160 2.433 1.578 - 6CAP C90 182 2.670 2.683 2.594 - 6CAP C91 183 2.597 2.646 2.465 - 6CAP C92 184 2.646 2.745 2.353 - 6CAP C93 185 2.446 2.655 2.495 - 6CAP O10 186 2.631 2.507 2.438 - 6CAP C94 187 2.571 2.440 2.336 - 6CAP O11 188 2.499 2.485 2.248 - 6CAP H80 189 2.627 2.628 2.678 - 6CAP H81 190 2.657 2.791 2.613 - 6CAP H82 191 2.778 2.668 2.589 - 6CAP H83 192 2.597 2.724 2.256 - 6CAP H84 193 2.753 2.746 2.337 - 6CAP H85 194 2.624 2.851 2.368 - 6CAP H86 195 2.414 2.745 2.547 - 6CAP H87 196 2.393 2.642 2.401 - 6CAP H88 197 2.417 2.567 2.553 - 4.32908 4.32908 4.32908 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 7200.0 - 197 - 1TET C1 1 1.953 2.353 1.693 - 1TET O1 2 2.052 2.391 1.760 - 1TET C2 3 1.821 2.360 1.752 - 1TET C3 4 1.715 2.293 1.685 - 1TET C4 5 1.586 2.303 1.736 - 1TET C5 6 1.554 2.371 1.855 - 1TET C6 7 1.416 2.397 1.899 - 1TET C7 8 1.367 2.381 2.030 - 1TET C8 9 1.237 2.425 2.065 - 1TET C9 10 1.150 2.482 1.972 - 1TET O2 11 1.022 2.515 2.017 - 1TET C10 12 0.946 2.614 1.936 - 1TET C11 13 1.193 2.488 1.838 - 1TET C12 14 1.326 2.450 1.807 - 1TET C13 15 1.452 2.322 2.142 - 1TET C14 16 1.460 2.380 2.270 - 1TET C15 17 1.541 2.314 2.369 - 1TET C16 18 1.607 2.197 2.349 - 1TET C17 19 1.599 2.135 2.222 - 1TET C18 20 1.533 2.204 2.116 - 1TET C19 21 1.671 2.007 2.199 - 1TET N1 22 1.769 2.013 2.092 - 1TET C20 23 1.573 1.894 2.169 - 1TET C21 24 1.660 2.429 1.924 - 1TET C22 25 1.791 2.422 1.877 - 1TET H1 26 1.734 2.248 1.588 - 1TET H2 27 1.503 2.274 1.672 - 1TET H3 28 1.203 2.416 2.167 - 1TET H4 29 1.007 2.703 1.924 - 1TET H5 30 0.850 2.643 1.980 - 1TET H6 31 0.921 2.574 1.837 - 1TET H7 32 1.139 2.530 1.753 - 1TET H8 33 1.355 2.471 1.705 - 1TET H9 34 1.404 2.470 2.290 - 1TET H10 35 1.538 2.357 2.469 - 1TET H11 36 1.659 2.151 2.433 - 1TET H12 37 1.528 2.142 2.028 - 1TET H13 38 1.722 1.982 2.293 - 1TET H14 39 1.742 2.060 2.006 - 1TET H15 40 1.620 1.795 2.164 - 1TET H16 41 1.527 1.906 2.070 - 1TET H17 42 1.490 1.889 2.241 - 1TET H18 43 1.635 2.487 2.012 - 1TET H19 44 1.878 2.473 1.919 - 2TET C23 45 1.891 1.951 2.097 - 2TET O3 46 1.927 1.892 2.195 - 2TET C24 47 1.971 1.951 1.972 - 2TET C25 48 1.929 2.022 1.855 - 2TET C26 49 2.003 2.007 1.737 - 2TET C27 50 2.121 1.930 1.729 - 2TET C28 51 2.180 1.910 1.598 - 2TET C29 52 2.309 1.954 1.574 - 2TET C30 53 2.356 1.937 1.439 - 2TET C31 54 2.278 1.884 1.333 - 2TET O4 55 2.335 1.890 1.206 - 2TET C32 56 2.254 1.886 1.083 - 2TET C33 57 2.154 1.843 1.361 - 2TET C34 58 2.105 1.865 1.495 - 2TET C35 59 2.399 2.023 1.674 - 2TET C36 60 2.532 1.975 1.691 - 2TET C37 61 2.617 2.039 1.777 - 2TET C38 62 2.575 2.151 1.851 - 2TET C39 63 2.444 2.202 1.835 - 2TET C40 64 2.360 2.136 1.750 - 2TET C41 65 2.403 2.323 1.910 - 2TET N2 66 2.280 2.285 1.986 - 2TET C42 67 2.383 2.447 1.820 - 2TET C43 68 2.165 1.870 1.841 - 2TET C44 69 2.097 1.885 1.964 - 2TET H20 70 1.841 2.084 1.848 - 2TET H21 71 1.971 2.047 1.641 - 2TET H22 72 2.458 1.968 1.417 - 2TET H23 73 2.317 1.889 0.995 - 2TET H24 74 2.187 1.972 1.069 - 2TET H25 75 2.193 1.795 1.079 - 2TET H26 76 2.094 1.809 1.278 - 2TET H27 77 2.004 1.836 1.521 - 2TET H28 78 2.564 1.886 1.638 - 2TET H29 79 2.719 2.011 1.798 - 2TET H30 80 2.638 2.197 1.926 - 2TET H31 81 2.260 2.180 1.734 - 2TET H32 82 2.481 2.350 1.981 - 2TET H33 83 2.190 2.318 1.952 - 2TET H34 84 2.340 2.531 1.876 - 2TET H35 85 2.312 2.420 1.741 - 2TET H36 86 2.475 2.481 1.773 - 2TET H37 87 2.250 1.803 1.839 - 2TET H38 88 2.133 1.823 2.045 - 3TET C45 89 2.287 2.234 2.113 - 3TET O5 90 2.394 2.199 2.162 - 3TET C46 91 2.176 2.258 2.203 - 3TET C47 92 2.041 2.266 2.161 - 3TET C48 93 1.947 2.300 2.251 - 3TET C49 94 1.974 2.329 2.384 - 3TET C50 95 1.865 2.395 2.470 - 3TET C51 96 1.832 2.354 2.605 - 3TET C52 97 1.740 2.430 2.675 - 3TET C53 98 1.678 2.545 2.622 - 3TET O6 99 1.585 2.611 2.694 - 3TET C54 100 1.558 2.752 2.673 - 3TET C55 101 1.718 2.584 2.499 - 3TET C56 102 1.812 2.507 2.427 - 3TET C57 103 1.886 2.234 2.669 - 3TET C58 104 1.921 2.240 2.804 - 3TET C59 105 1.968 2.120 2.865 - 3TET C60 106 1.982 2.000 2.792 - 3TET C61 107 1.947 1.996 2.655 - 3TET C62 108 1.895 2.113 2.596 - 3TET C63 109 1.940 1.863 2.587 - 3TET N3 110 2.029 1.855 2.476 - 3TET C64 111 1.789 1.831 2.557 - 3TET C65 112 2.102 2.319 2.429 - 3TET C66 113 2.204 2.290 2.341 - 3TET H39 114 2.010 2.247 2.059 - 3TET H40 115 1.845 2.309 2.215 - 3TET H41 116 1.705 2.394 2.770 - 3TET H42 117 1.486 2.774 2.593 - 3TET H43 118 1.651 2.803 2.650 - 3TET H44 119 1.512 2.791 2.765 - 3TET H45 120 1.666 2.672 2.462 - 3TET H46 121 1.834 2.547 2.328 - 3TET H47 122 1.911 2.333 2.859 - 3TET H48 123 1.986 2.120 2.972 - 3TET H49 124 2.005 1.910 2.848 - 3TET H50 125 1.871 2.105 2.490 - 3TET H51 126 1.983 1.786 2.653 - 3TET H52 127 2.039 1.938 2.417 - 3TET H53 128 1.735 1.824 2.651 - 3TET H54 129 1.784 1.738 2.500 - 3TET H55 130 1.732 1.899 2.493 - 3TET H56 131 2.122 2.357 2.528 - 3TET H57 132 2.306 2.294 2.377 - 4TET C67 133 2.093 1.742 2.429 - 4TET O7 134 2.065 1.639 2.489 - 4TET C68 135 2.201 1.745 2.332 - 4TET C69 136 2.271 1.862 2.306 - 4TET C70 137 2.382 1.865 2.217 - 4TET C71 138 2.425 1.752 2.151 - 4TET C72 139 2.544 1.757 2.061 - 4TET C73 140 2.660 1.817 2.098 - 4TET C74 141 2.775 1.814 2.014 - 4TET C75 142 2.763 1.747 1.888 - 4TET O8 143 2.863 1.737 1.790 - 4TET C76 144 3.000 1.739 1.826 - 4TET C77 145 2.643 1.693 1.852 - 4TET C78 146 2.535 1.698 1.939 - 4TET C79 147 2.684 1.877 2.233 - 4TET C80 148 2.655 1.809 2.352 - 4TET C81 149 2.637 1.875 2.474 - 4TET C82 150 2.650 2.018 2.479 - 4TET C83 151 2.688 2.087 2.359 - 4TET C84 152 2.707 2.013 2.241 - 4TET C85 153 2.721 2.239 2.381 - 4TET N4 154 2.614 2.318 2.336 - 4TET C86 155 2.848 2.276 2.314 - 4TET C87 156 2.352 1.630 2.172 - 4TET C88 157 2.244 1.627 2.264 - 4TET H58 158 2.245 1.957 2.351 - 4TET H59 159 2.428 1.963 2.204 - 4TET H60 160 2.871 1.851 2.049 - 4TET H61 161 3.016 1.827 1.889 - 4TET H62 162 3.068 1.747 1.742 - 4TET H63 163 3.026 1.645 1.878 - 4TET H64 164 2.624 1.660 1.751 - 4TET H65 165 2.436 1.661 1.915 - 4TET H66 166 2.645 1.702 2.349 - 4TET H67 167 2.614 1.823 2.567 - 4TET H68 168 2.632 2.067 2.574 - 4TET H69 169 2.731 2.072 2.153 - 4TET H70 170 2.731 2.252 2.488 - 4TET H71 171 2.545 2.283 2.269 - 4TET H72 172 2.864 2.383 2.329 - 4TET H73 173 2.835 2.249 2.208 - 4TET H74 174 2.931 2.219 2.355 - 4TET H75 175 2.385 1.539 2.123 - 4TET H76 176 2.196 1.534 2.291 - 5CAP C89 177 2.084 2.325 1.494 - 5CAP O9 178 1.959 2.310 1.563 - 5CAP H77 179 2.094 2.255 1.411 - 5CAP H78 180 2.172 2.322 1.559 - 5CAP H79 181 2.080 2.424 1.450 - 6CAP C90 182 2.735 2.663 2.642 - 6CAP C91 183 2.632 2.631 2.534 - 6CAP C92 184 2.630 2.743 2.431 - 6CAP C93 185 2.492 2.631 2.599 - 6CAP O10 186 2.668 2.503 2.473 - 6CAP C94 187 2.589 2.447 2.382 - 6CAP O11 188 2.498 2.503 2.321 - 6CAP H80 189 2.719 2.594 2.727 - 6CAP H81 190 2.724 2.766 2.676 - 6CAP H82 191 2.836 2.640 2.606 - 6CAP H83 192 2.636 2.839 2.482 - 6CAP H84 193 2.544 2.753 2.364 - 6CAP H85 194 2.716 2.723 2.366 - 6CAP H86 195 2.473 2.715 2.667 - 6CAP H87 196 2.410 2.619 2.528 - 6CAP H88 197 2.491 2.549 2.672 - 4.31602 4.31602 4.31602 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8000.0 - 197 - 1TET C1 1 1.944 2.363 1.703 - 1TET O1 2 2.037 2.367 1.786 - 1TET C2 3 1.814 2.359 1.768 - 1TET C3 4 1.705 2.324 1.686 - 1TET C4 5 1.570 2.345 1.730 - 1TET C5 6 1.540 2.392 1.855 - 1TET C6 7 1.394 2.417 1.885 - 1TET C7 8 1.331 2.387 2.011 - 1TET C8 9 1.191 2.399 2.025 - 1TET C9 10 1.109 2.456 1.926 - 1TET O2 11 0.970 2.483 1.955 - 1TET C10 12 0.892 2.508 1.836 - 1TET C11 13 1.170 2.486 1.805 - 1TET C12 14 1.314 2.468 1.780 - 1TET C13 15 1.410 2.337 2.131 - 1TET C14 16 1.389 2.387 2.258 - 1TET C15 17 1.456 2.336 2.367 - 1TET C16 18 1.541 2.222 2.363 - 1TET C17 19 1.564 2.165 2.236 - 1TET C18 20 1.496 2.220 2.124 - 1TET C19 21 1.663 2.052 2.227 - 1TET N1 22 1.741 2.057 2.103 - 1TET C20 23 1.592 1.915 2.239 - 1TET C21 24 1.649 2.423 1.942 - 1TET C22 25 1.780 2.411 1.894 - 1TET H1 26 1.728 2.279 1.591 - 1TET H2 27 1.491 2.312 1.663 - 1TET H3 28 1.150 2.373 2.122 - 1TET H4 29 0.912 2.436 1.756 - 1TET H5 30 0.901 2.608 1.792 - 1TET H6 31 0.792 2.485 1.873 - 1TET H7 32 1.117 2.529 1.721 - 1TET H8 33 1.360 2.489 1.684 - 1TET H9 34 1.333 2.481 2.256 - 1TET H10 35 1.442 2.382 2.464 - 1TET H11 36 1.590 2.177 2.450 - 1TET H12 37 1.498 2.165 2.029 - 1TET H13 38 1.727 2.063 2.315 - 1TET H14 39 1.693 2.073 2.015 - 1TET H15 40 1.666 1.835 2.251 - 1TET H16 41 1.534 1.890 2.150 - 1TET H17 42 1.526 1.910 2.326 - 1TET H18 43 1.628 2.458 2.041 - 1TET H19 44 1.847 2.449 1.969 - 2TET C23 45 1.869 2.005 2.095 - 2TET O3 46 1.920 1.966 2.199 - 2TET C24 47 1.943 1.989 1.968 - 2TET C25 48 1.896 2.049 1.847 - 2TET C26 49 1.966 2.023 1.732 - 2TET C27 50 2.084 1.949 1.726 - 2TET C28 51 2.146 1.923 1.594 - 2TET C29 52 2.288 1.935 1.564 - 2TET C30 53 2.326 1.907 1.436 - 2TET C31 54 2.238 1.852 1.338 - 2TET O4 55 2.269 1.816 1.212 - 2TET C32 56 2.375 1.890 1.146 - 2TET C33 57 2.104 1.835 1.375 - 2TET C34 58 2.061 1.870 1.498 - 2TET C35 59 2.384 1.996 1.652 - 2TET C36 60 2.515 1.934 1.665 - 2TET C37 61 2.609 2.002 1.746 - 2TET C38 62 2.576 2.125 1.807 - 2TET C39 63 2.451 2.177 1.794 - 2TET C40 64 2.356 2.109 1.726 - 2TET C41 65 2.418 2.302 1.866 - 2TET N2 66 2.304 2.285 1.958 - 2TET C42 67 2.388 2.413 1.771 - 2TET C43 68 2.135 1.900 1.849 - 2TET C44 69 2.068 1.929 1.969 - 2TET H20 70 1.802 2.103 1.850 - 2TET H21 71 1.938 2.078 1.643 - 2TET H22 72 2.428 1.925 1.406 - 2TET H23 73 2.473 1.858 1.182 - 2TET H24 74 2.372 1.998 1.165 - 2TET H25 75 2.370 1.877 1.039 - 2TET H26 76 2.039 1.796 1.299 - 2TET H27 77 1.958 1.847 1.524 - 2TET H28 78 2.530 1.842 1.609 - 2TET H29 79 2.704 1.953 1.763 - 2TET H30 80 2.656 2.177 1.858 - 2TET H31 81 2.254 2.149 1.731 - 2TET H32 82 2.505 2.337 1.924 - 2TET H33 83 2.210 2.283 1.917 - 2TET H34 84 2.323 2.375 1.691 - 2TET H35 85 2.481 2.451 1.728 - 2TET H36 86 2.341 2.493 1.827 - 2TET H37 87 2.227 1.843 1.853 - 2TET H38 88 2.117 1.899 2.061 - 3TET C45 89 2.305 2.260 2.090 - 3TET O5 90 2.417 2.261 2.136 - 3TET C46 91 2.184 2.282 2.178 - 3TET C47 92 2.056 2.290 2.124 - 3TET C48 93 1.946 2.324 2.208 - 3TET C49 94 1.965 2.361 2.343 - 3TET C50 95 1.849 2.417 2.425 - 3TET C51 96 1.835 2.387 2.560 - 3TET C52 97 1.731 2.458 2.635 - 3TET C53 98 1.658 2.562 2.578 - 3TET O6 99 1.563 2.640 2.643 - 3TET C54 100 1.596 2.672 2.782 - 3TET C55 101 1.681 2.592 2.448 - 3TET C56 102 1.771 2.516 2.366 - 3TET C57 103 1.902 2.275 2.630 - 3TET C58 104 1.953 2.291 2.756 - 3TET C59 105 2.005 2.179 2.829 - 3TET C60 106 1.995 2.050 2.778 - 3TET C61 107 1.950 2.037 2.647 - 3TET C62 108 1.908 2.147 2.571 - 3TET C63 109 1.941 1.899 2.586 - 3TET N3 110 2.038 1.894 2.473 - 3TET C64 111 1.804 1.849 2.540 - 3TET C65 112 2.091 2.345 2.392 - 3TET C66 113 2.201 2.309 2.317 - 3TET H39 114 2.035 2.270 2.021 - 3TET H40 115 1.845 2.329 2.166 - 3TET H41 116 1.714 2.428 2.738 - 3TET H42 117 1.702 2.659 2.801 - 3TET H43 118 1.545 2.603 2.851 - 3TET H44 119 1.563 2.776 2.796 - 3TET H45 120 1.627 2.676 2.404 - 3TET H46 121 1.800 2.559 2.272 - 3TET H47 122 1.961 2.390 2.800 - 3TET H48 123 2.048 2.211 2.924 - 3TET H49 124 2.028 1.962 2.832 - 3TET H50 125 1.871 2.124 2.472 - 3TET H51 126 1.972 1.828 2.664 - 3TET H52 127 2.035 1.962 2.396 - 3TET H53 128 1.739 1.859 2.627 - 3TET H54 129 1.808 1.745 2.505 - 3TET H55 130 1.770 1.913 2.458 - 3TET H56 131 2.111 2.347 2.499 - 3TET H57 132 2.300 2.308 2.363 - 4TET C67 133 2.135 1.797 2.457 - 4TET O7 134 2.145 1.713 2.549 - 4TET C68 135 2.233 1.793 2.348 - 4TET C69 136 2.265 1.910 2.269 - 4TET C70 137 2.369 1.910 2.176 - 4TET C71 138 2.430 1.787 2.149 - 4TET C72 139 2.539 1.776 2.056 - 4TET C73 140 2.671 1.830 2.076 - 4TET C74 141 2.769 1.798 1.986 - 4TET C75 142 2.745 1.720 1.874 - 4TET O8 143 2.847 1.681 1.785 - 4TET C76 144 2.983 1.706 1.818 - 4TET C77 145 2.617 1.673 1.853 - 4TET C78 146 2.514 1.703 1.942 - 4TET C79 147 2.700 1.904 2.202 - 4TET C80 148 2.722 1.836 2.324 - 4TET C81 149 2.754 1.902 2.443 - 4TET C82 150 2.762 2.045 2.436 - 4TET C83 151 2.740 2.112 2.313 - 4TET C84 152 2.699 2.043 2.204 - 4TET C85 153 2.750 2.267 2.314 - 4TET N4 154 2.616 2.319 2.347 - 4TET C86 155 2.795 2.327 2.183 - 4TET C87 156 2.392 1.673 2.213 - 4TET C88 157 2.302 1.674 2.315 - 4TET H58 158 2.229 2.008 2.299 - 4TET H59 159 2.409 1.991 2.114 - 4TET H60 160 2.867 1.837 2.010 - 4TET H61 161 3.052 1.680 1.739 - 4TET H62 162 3.016 1.652 1.908 - 4TET H63 163 3.004 1.812 1.835 - 4TET H64 164 2.603 1.613 1.763 - 4TET H65 165 2.413 1.666 1.924 - 4TET H66 166 2.703 1.729 2.316 - 4TET H67 167 2.768 1.851 2.537 - 4TET H68 168 2.796 2.103 2.520 - 4TET H69 169 2.666 2.096 2.116 - 4TET H70 170 2.835 2.293 2.379 - 4TET H71 171 2.543 2.307 2.278 - 4TET H72 172 2.709 2.322 2.116 - 4TET H73 173 2.880 2.273 2.144 - 4TET H74 174 2.827 2.431 2.192 - 4TET H75 175 2.441 1.577 2.197 - 4TET H76 176 2.272 1.585 2.370 - 5CAP C89 177 2.097 2.409 1.531 - 5CAP O9 178 1.959 2.374 1.567 - 5CAP H77 179 2.125 2.493 1.594 - 5CAP H78 180 2.106 2.437 1.426 - 5CAP H79 181 2.169 2.327 1.540 - 6CAP C90 182 2.762 2.501 2.759 - 6CAP C91 183 2.649 2.514 2.663 - 6CAP C92 184 2.630 2.663 2.618 - 6CAP C93 185 2.519 2.482 2.731 - 6CAP O10 186 2.677 2.423 2.554 - 6CAP C94 187 2.591 2.409 2.446 - 6CAP O11 188 2.485 2.467 2.430 - 6CAP H80 189 2.861 2.493 2.711 - 6CAP H81 190 2.745 2.406 2.809 - 6CAP H82 191 2.752 2.578 2.835 - 6CAP H83 192 2.630 2.730 2.705 - 6CAP H84 193 2.535 2.681 2.566 - 6CAP H85 194 2.717 2.684 2.553 - 6CAP H86 195 2.433 2.515 2.672 - 6CAP H87 196 2.514 2.376 2.756 - 6CAP H88 197 2.503 2.529 2.829 - 4.31987 4.31987 4.31987 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8400.0 - 197 - 1TET C1 1 1.960 2.363 1.753 - 1TET O1 2 2.050 2.368 1.835 - 1TET C2 3 1.823 2.378 1.803 - 1TET C3 4 1.719 2.325 1.723 - 1TET C4 5 1.589 2.342 1.771 - 1TET C5 6 1.561 2.407 1.892 - 1TET C6 7 1.421 2.436 1.934 - 1TET C7 8 1.356 2.380 2.054 - 1TET C8 9 1.222 2.407 2.076 - 1TET C9 10 1.141 2.477 1.989 - 1TET O2 11 1.010 2.488 2.026 - 1TET C10 12 0.925 2.552 1.933 - 1TET C11 13 1.206 2.532 1.875 - 1TET C12 14 1.343 2.510 1.847 - 1TET C13 15 1.441 2.304 2.146 - 1TET C14 16 1.449 2.358 2.277 - 1TET C15 17 1.527 2.301 2.371 - 1TET C16 18 1.601 2.180 2.340 - 1TET C17 19 1.600 2.124 2.210 - 1TET C18 20 1.524 2.190 2.110 - 1TET C19 21 1.673 1.990 2.178 - 1TET N1 22 1.772 2.012 2.073 - 1TET C20 23 1.577 1.873 2.143 - 1TET C21 24 1.668 2.454 1.972 - 1TET C22 25 1.798 2.436 1.929 - 1TET H1 26 1.729 2.275 1.628 - 1TET H2 27 1.506 2.316 1.705 - 1TET H3 28 1.173 2.367 2.165 - 1TET H4 29 0.937 2.515 1.831 - 1TET H5 30 0.937 2.661 1.931 - 1TET H6 31 0.822 2.530 1.964 - 1TET H7 32 1.157 2.596 1.802 - 1TET H8 33 1.381 2.554 1.754 - 1TET H9 34 1.396 2.449 2.303 - 1TET H10 35 1.530 2.339 2.473 - 1TET H11 36 1.649 2.126 2.421 - 1TET H12 37 1.531 2.158 2.007 - 1TET H13 38 1.725 1.962 2.271 - 1TET H14 39 1.758 2.094 2.014 - 1TET H15 40 1.628 1.788 2.098 - 1TET H16 41 1.495 1.899 2.075 - 1TET H17 42 1.537 1.840 2.239 - 1TET H18 43 1.651 2.506 2.064 - 1TET H19 44 1.871 2.487 1.992 - 2TET C23 45 1.897 1.959 2.072 - 2TET O3 46 1.939 1.906 2.172 - 2TET C24 47 1.980 1.961 1.949 - 2TET C25 48 1.931 2.011 1.829 - 2TET C26 49 2.006 2.011 1.714 - 2TET C27 50 2.139 1.953 1.709 - 2TET C28 51 2.201 1.944 1.574 - 2TET C29 52 2.338 1.975 1.548 - 2TET C30 53 2.386 1.962 1.417 - 2TET C31 54 2.306 1.911 1.316 - 2TET O4 55 2.363 1.897 1.194 - 2TET C32 56 2.289 1.829 1.089 - 2TET C33 57 2.173 1.886 1.341 - 2TET C34 58 2.120 1.895 1.472 - 2TET C35 59 2.425 2.024 1.655 - 2TET C36 60 2.552 1.972 1.684 - 2TET C37 61 2.636 2.026 1.778 - 2TET C38 62 2.593 2.132 1.857 - 2TET C39 63 2.465 2.179 1.847 - 2TET C40 64 2.379 2.130 1.745 - 2TET C41 65 2.422 2.298 1.926 - 2TET N2 66 2.299 2.265 1.995 - 2TET C42 67 2.390 2.417 1.841 - 2TET C43 68 2.191 1.904 1.834 - 2TET C44 69 2.114 1.912 1.953 - 2TET H20 70 1.834 2.049 1.802 - 2TET H21 71 1.954 2.040 1.623 - 2TET H22 72 2.492 1.980 1.398 - 2TET H23 73 2.197 1.883 1.067 - 2TET H24 74 2.265 1.727 1.118 - 2TET H25 75 2.344 1.815 0.994 - 2TET H26 76 2.106 1.859 1.260 - 2TET H27 77 2.020 1.857 1.491 - 2TET H28 78 2.586 1.889 1.624 - 2TET H29 79 2.734 1.985 1.794 - 2TET H30 80 2.654 2.176 1.935 - 2TET H31 81 2.276 2.162 1.739 - 2TET H32 82 2.504 2.332 1.991 - 2TET H33 83 2.209 2.302 1.965 - 2TET H34 84 2.481 2.450 1.789 - 2TET H35 85 2.346 2.502 1.892 - 2TET H36 86 2.317 2.387 1.765 - 2TET H37 87 2.292 1.866 1.837 - 2TET H38 88 2.154 1.880 2.049 - 3TET C45 89 2.308 2.237 2.130 - 3TET O5 90 2.421 2.207 2.169 - 3TET C46 91 2.189 2.259 2.218 - 3TET C47 92 2.061 2.264 2.166 - 3TET C48 93 1.951 2.306 2.247 - 3TET C49 94 1.973 2.340 2.382 - 3TET C50 95 1.869 2.409 2.460 - 3TET C51 96 1.830 2.377 2.593 - 3TET C52 97 1.733 2.450 2.659 - 3TET C53 98 1.672 2.559 2.600 - 3TET O6 99 1.583 2.633 2.678 - 3TET C54 100 1.510 2.741 2.619 - 3TET C55 101 1.714 2.600 2.469 - 3TET C56 102 1.811 2.519 2.402 - 3TET C57 103 1.879 2.259 2.665 - 3TET C58 104 1.927 2.266 2.801 - 3TET C59 105 1.968 2.150 2.867 - 3TET C60 106 1.965 2.028 2.801 - 3TET C61 107 1.915 2.013 2.670 - 3TET C62 108 1.873 2.133 2.604 - 3TET C63 109 1.904 1.875 2.600 - 3TET N3 110 1.988 1.865 2.486 - 3TET C64 111 1.758 1.841 2.563 - 3TET C65 112 2.104 2.320 2.431 - 3TET C66 113 2.207 2.281 2.347 - 3TET H39 114 2.047 2.237 2.062 - 3TET H40 115 1.851 2.314 2.204 - 3TET H41 116 1.706 2.425 2.761 - 3TET H42 117 1.445 2.784 2.695 - 3TET H43 118 1.461 2.699 2.530 - 3TET H44 119 1.578 2.819 2.585 - 3TET H45 120 1.676 2.687 2.419 - 3TET H46 121 1.830 2.547 2.298 - 3TET H47 122 1.932 2.361 2.853 - 3TET H48 123 2.005 2.164 2.969 - 3TET H49 124 2.018 1.945 2.847 - 3TET H50 125 1.846 2.126 2.498 - 3TET H51 126 1.938 1.799 2.671 - 3TET H52 127 1.998 1.946 2.427 - 3TET H53 128 1.758 1.747 2.507 - 3TET H54 129 1.721 1.918 2.495 - 3TET H55 130 1.688 1.838 2.647 - 3TET H56 131 2.116 2.348 2.535 - 3TET H57 132 2.310 2.270 2.380 - 4TET C67 133 2.061 1.748 2.452 - 4TET O7 134 2.042 1.645 2.516 - 4TET C68 135 2.170 1.754 2.350 - 4TET C69 136 2.239 1.872 2.314 - 4TET C70 137 2.350 1.861 2.226 - 4TET C71 138 2.396 1.736 2.180 - 4TET C72 139 2.514 1.743 2.094 - 4TET C73 140 2.634 1.815 2.107 - 4TET C74 141 2.723 1.805 1.997 - 4TET C75 142 2.712 1.729 1.884 - 4TET O8 143 2.805 1.716 1.784 - 4TET C76 144 2.936 1.756 1.818 - 4TET C77 145 2.599 1.648 1.881 - 4TET C78 146 2.507 1.657 1.984 - 4TET C79 147 2.668 1.884 2.230 - 4TET C80 148 2.681 1.820 2.351 - 4TET C81 149 2.715 1.896 2.466 - 4TET C82 150 2.750 2.029 2.463 - 4TET C83 151 2.734 2.093 2.343 - 4TET C84 152 2.685 2.026 2.226 - 4TET C85 153 2.761 2.242 2.342 - 4TET N4 154 2.638 2.315 2.311 - 4TET C86 155 2.857 2.288 2.233 - 4TET C87 156 2.328 1.622 2.213 - 4TET C88 157 2.220 1.631 2.300 - 4TET H58 158 2.228 1.970 2.360 - 4TET H59 159 2.408 1.950 2.201 - 4TET H60 160 2.814 1.864 2.009 - 4TET H61 161 2.972 1.721 1.915 - 4TET H62 162 2.944 1.865 1.815 - 4TET H63 163 3.008 1.719 1.743 - 4TET H64 164 2.577 1.581 1.798 - 4TET H65 165 2.413 1.602 1.974 - 4TET H66 166 2.656 1.713 2.355 - 4TET H67 167 2.720 1.855 2.567 - 4TET H68 168 2.770 2.083 2.555 - 4TET H69 169 2.663 2.079 2.135 - 4TET H70 170 2.798 2.271 2.441 - 4TET H71 171 2.583 2.278 2.234 - 4TET H72 172 2.830 2.254 2.132 - 4TET H73 173 2.950 2.241 2.263 - 4TET H74 174 2.872 2.396 2.233 - 4TET H75 175 2.363 1.526 2.175 - 4TET H76 176 2.171 1.539 2.326 - 5CAP C89 177 2.094 2.336 1.559 - 5CAP O9 178 1.962 2.351 1.621 - 5CAP H77 179 2.163 2.415 1.589 - 5CAP H78 180 2.090 2.333 1.450 - 5CAP H79 181 2.134 2.237 1.581 - 6CAP C90 182 2.480 2.621 2.553 - 6CAP C91 183 2.630 2.616 2.522 - 6CAP C92 184 2.708 2.621 2.656 - 6CAP C93 185 2.670 2.735 2.434 - 6CAP O10 186 2.670 2.489 2.469 - 6CAP C94 187 2.606 2.438 2.361 - 6CAP O11 188 2.519 2.492 2.292 - 6CAP H80 189 2.446 2.721 2.581 - 6CAP H81 190 2.449 2.554 2.635 - 6CAP H82 191 2.411 2.588 2.476 - 6CAP H83 192 2.678 2.707 2.717 - 6CAP H84 193 2.815 2.628 2.638 - 6CAP H85 194 2.681 2.530 2.711 - 6CAP H86 195 2.658 2.828 2.492 - 6CAP H87 196 2.773 2.725 2.398 - 6CAP H88 197 2.611 2.741 2.343 - 4.31621 4.31621 4.31621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8600.0 - 197 - 1TET C1 1 1.966 2.513 1.856 - 1TET O1 2 2.051 2.429 1.810 - 1TET C2 3 1.821 2.475 1.851 - 1TET C3 4 1.772 2.369 1.776 - 1TET C4 5 1.636 2.335 1.778 - 1TET C5 6 1.546 2.402 1.861 - 1TET C6 7 1.400 2.368 1.866 - 1TET C7 8 1.329 2.340 1.987 - 1TET C8 9 1.188 2.321 1.984 - 1TET C9 10 1.115 2.322 1.862 - 1TET O2 11 0.981 2.297 1.875 - 1TET C10 12 0.911 2.270 1.758 - 1TET C11 13 1.191 2.353 1.743 - 1TET C12 14 1.330 2.372 1.745 - 1TET C13 15 1.401 2.323 2.108 - 1TET C14 16 1.380 2.421 2.212 - 1TET C15 17 1.460 2.408 2.326 - 1TET C16 18 1.559 2.312 2.338 - 1TET C17 19 1.576 2.214 2.232 - 1TET C18 20 1.497 2.225 2.117 - 1TET C19 21 1.683 2.100 2.245 - 1TET N1 22 1.760 2.089 2.119 - 1TET C20 23 1.624 1.970 2.287 - 1TET C21 24 1.594 2.510 1.937 - 1TET C22 25 1.727 2.544 1.930 - 1TET H1 26 1.842 2.311 1.716 - 1TET H2 27 1.592 2.249 1.729 - 1TET H3 28 1.130 2.290 2.070 - 1TET H4 29 0.809 2.245 1.790 - 1TET H5 30 0.956 2.191 1.697 - 1TET H6 31 0.894 2.357 1.695 - 1TET H7 32 1.126 2.360 1.657 - 1TET H8 33 1.375 2.412 1.654 - 1TET H9 34 1.311 2.505 2.205 - 1TET H10 35 1.442 2.477 2.408 - 1TET H11 36 1.623 2.312 2.426 - 1TET H12 37 1.498 2.144 2.044 - 1TET H13 38 1.751 2.127 2.326 - 1TET H14 39 1.728 2.140 2.037 - 1TET H15 40 1.705 1.896 2.280 - 1TET H16 41 1.543 1.937 2.221 - 1TET H17 42 1.579 1.983 2.385 - 1TET H18 43 1.521 2.548 2.008 - 1TET H19 44 1.760 2.632 1.985 - 2TET C23 45 1.877 2.023 2.104 - 2TET O3 46 1.929 1.990 2.211 - 2TET C24 47 1.941 2.012 1.974 - 2TET C25 48 1.881 2.065 1.855 - 2TET C26 49 1.936 2.043 1.733 - 2TET C27 50 2.055 1.971 1.718 - 2TET C28 51 2.104 1.935 1.583 - 2TET C29 52 2.233 1.948 1.536 - 2TET C30 53 2.268 1.900 1.408 - 2TET C31 54 2.176 1.831 1.327 - 2TET O4 55 2.222 1.780 1.212 - 2TET C32 56 2.138 1.686 1.145 - 2TET C33 57 2.043 1.814 1.379 - 2TET C34 58 2.009 1.876 1.503 - 2TET C35 59 2.341 2.016 1.611 - 2TET C36 60 2.470 1.962 1.611 - 2TET C37 61 2.575 2.009 1.688 - 2TET C38 62 2.554 2.127 1.761 - 2TET C39 63 2.426 2.187 1.768 - 2TET C40 64 2.324 2.132 1.690 - 2TET C41 65 2.409 2.318 1.833 - 2TET N2 66 2.303 2.304 1.933 - 2TET C42 67 2.373 2.423 1.727 - 2TET C43 68 2.127 1.939 1.837 - 2TET C44 69 2.070 1.953 1.962 - 2TET H20 70 1.787 2.117 1.874 - 2TET H21 71 1.878 2.069 1.645 - 2TET H22 72 2.370 1.912 1.372 - 2TET H23 73 2.197 1.636 1.067 - 2TET H24 74 2.049 1.732 1.101 - 2TET H25 75 2.111 1.604 1.213 - 2TET H26 76 1.963 1.760 1.331 - 2TET H27 77 1.908 1.857 1.539 - 2TET H28 78 2.487 1.866 1.562 - 2TET H29 79 2.677 1.971 1.685 - 2TET H30 80 2.635 2.178 1.811 - 2TET H31 81 2.225 2.178 1.696 - 2TET H32 82 2.495 2.360 1.885 - 2TET H33 83 2.209 2.333 1.905 - 2TET H34 84 2.447 2.437 1.648 - 2TET H35 85 2.353 2.515 1.782 - 2TET H36 86 2.281 2.393 1.676 - 2TET H37 87 2.226 1.895 1.827 - 2TET H38 88 2.117 1.911 2.051 - 3TET C45 89 2.329 2.287 2.071 - 3TET O5 90 2.436 2.255 2.115 - 3TET C46 91 2.219 2.315 2.157 - 3TET C47 92 2.087 2.303 2.113 - 3TET C48 93 1.984 2.348 2.197 - 3TET C49 94 2.006 2.416 2.316 - 3TET C50 95 1.894 2.470 2.396 - 3TET C51 96 1.860 2.433 2.529 - 3TET C52 97 1.746 2.494 2.596 - 3TET C53 98 1.668 2.589 2.528 - 3TET O6 99 1.577 2.651 2.609 - 3TET C54 100 1.533 2.784 2.585 - 3TET C55 101 1.697 2.622 2.394 - 3TET C56 102 1.805 2.558 2.332 - 3TET C57 103 1.943 2.345 2.614 - 3TET C58 104 1.977 2.379 2.747 - 3TET C59 105 2.035 2.287 2.838 - 3TET C60 106 2.059 2.155 2.794 - 3TET C61 107 2.023 2.118 2.660 - 3TET C62 108 1.970 2.213 2.570 - 3TET C63 109 2.050 1.978 2.620 - 3TET N3 110 2.139 1.967 2.503 - 3TET C64 111 1.923 1.904 2.577 - 3TET C65 112 2.134 2.418 2.371 - 3TET C66 113 2.237 2.377 2.286 - 3TET H39 114 2.055 2.262 2.018 - 3TET H40 115 1.889 2.328 2.151 - 3TET H41 116 1.730 2.469 2.700 - 3TET H42 117 1.484 2.817 2.676 - 3TET H43 118 1.465 2.785 2.498 - 3TET H44 119 1.617 2.853 2.569 - 3TET H45 120 1.627 2.686 2.343 - 3TET H46 121 1.813 2.580 2.226 - 3TET H47 122 1.961 2.481 2.782 - 3TET H48 123 2.058 2.321 2.939 - 3TET H49 124 2.102 2.083 2.863 - 3TET H50 125 1.942 2.185 2.469 - 3TET H51 126 2.097 1.918 2.698 - 3TET H52 127 2.179 2.055 2.468 - 3TET H53 128 1.894 1.922 2.474 - 3TET H54 129 1.835 1.929 2.638 - 3TET H55 130 1.937 1.796 2.585 - 3TET H56 131 2.154 2.466 2.466 - 3TET H57 132 2.342 2.381 2.314 - 4TET C67 133 2.219 1.858 2.473 - 4TET O7 134 2.194 1.753 2.535 - 4TET C68 135 2.322 1.856 2.362 - 4TET C69 136 2.319 1.937 2.245 - 4TET C70 137 2.410 1.921 2.139 - 4TET C71 138 2.517 1.829 2.156 - 4TET C72 139 2.612 1.804 2.047 - 4TET C73 140 2.757 1.832 2.056 - 4TET C74 141 2.839 1.787 1.954 - 4TET C75 142 2.797 1.709 1.845 - 4TET O8 143 2.876 1.657 1.741 - 4TET C76 144 3.001 1.604 1.787 - 4TET C77 145 2.656 1.691 1.834 - 4TET C78 146 2.566 1.734 1.935 - 4TET C79 147 2.804 1.925 2.163 - 4TET C80 148 2.920 1.889 2.231 - 4TET C81 149 2.969 1.970 2.332 - 4TET C82 150 2.911 2.096 2.368 - 4TET C83 151 2.785 2.124 2.304 - 4TET C84 152 2.739 2.041 2.200 - 4TET C85 153 2.704 2.243 2.340 - 4TET N4 154 2.561 2.207 2.357 - 4TET C86 155 2.728 2.360 2.247 - 4TET C87 156 2.529 1.755 2.274 - 4TET C88 157 2.431 1.767 2.374 - 4TET H58 158 2.243 2.013 2.234 - 4TET H59 159 2.409 1.985 2.052 - 4TET H60 160 2.943 1.816 1.960 - 4TET H61 161 3.047 1.528 1.722 - 4TET H62 162 2.994 1.553 1.883 - 4TET H63 163 3.076 1.683 1.796 - 4TET H64 164 2.607 1.643 1.750 - 4TET H65 165 2.461 1.714 1.923 - 4TET H66 166 2.971 1.795 2.212 - 4TET H67 167 3.059 1.947 2.390 - 4TET H68 168 2.953 2.163 2.444 - 4TET H69 169 2.643 2.070 2.161 - 4TET H70 170 2.736 2.275 2.440 - 4TET H71 171 2.505 2.197 2.273 - 4TET H72 172 2.692 2.343 2.145 - 4TET H73 173 2.833 2.390 2.248 - 4TET H74 174 2.675 2.446 2.289 - 4TET H75 175 2.618 1.693 2.282 - 4TET H76 176 2.435 1.699 2.458 - 5CAP C89 177 2.126 2.689 1.894 - 5CAP O9 178 1.998 2.625 1.917 - 5CAP H77 179 2.119 2.793 1.928 - 5CAP H78 180 2.161 2.682 1.791 - 5CAP H79 181 2.198 2.641 1.961 - 6CAP C90 182 2.569 2.369 2.807 - 6CAP C91 183 2.483 2.287 2.711 - 6CAP C92 184 2.352 2.370 2.700 - 6CAP C93 185 2.453 2.149 2.768 - 6CAP O10 186 2.552 2.273 2.589 - 6CAP C94 187 2.493 2.215 2.477 - 6CAP O11 188 2.381 2.172 2.473 - 6CAP H80 189 2.665 2.319 2.824 - 6CAP H81 190 2.520 2.378 2.903 - 6CAP H82 191 2.587 2.467 2.759 - 6CAP H83 192 2.272 2.320 2.644 - 6CAP H84 193 2.373 2.467 2.655 - 6CAP H85 194 2.309 2.394 2.797 - 6CAP H86 195 2.552 2.104 2.781 - 6CAP H87 196 2.407 2.154 2.867 - 6CAP H88 197 2.387 2.090 2.702 - 4.34089 4.34089 4.34089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8800.0 - 197 - 1TET C1 1 1.981 2.421 1.727 - 1TET O1 2 2.069 2.458 1.807 - 1TET C2 3 1.845 2.412 1.786 - 1TET C3 4 1.738 2.363 1.705 - 1TET C4 5 1.605 2.351 1.758 - 1TET C5 6 1.578 2.390 1.888 - 1TET C6 7 1.441 2.418 1.921 - 1TET C7 8 1.372 2.377 2.039 - 1TET C8 9 1.235 2.395 2.055 - 1TET C9 10 1.155 2.450 1.955 - 1TET O2 11 1.022 2.450 1.982 - 1TET C10 12 0.945 2.555 1.911 - 1TET C11 13 1.219 2.504 1.846 - 1TET C12 14 1.358 2.486 1.828 - 1TET C13 15 1.439 2.299 2.148 - 1TET C14 16 1.419 2.339 2.287 - 1TET C15 17 1.490 2.269 2.385 - 1TET C16 18 1.575 2.165 2.351 - 1TET C17 19 1.585 2.115 2.219 - 1TET C18 20 1.521 2.189 2.121 - 1TET C19 21 1.673 1.995 2.191 - 1TET N1 22 1.768 2.034 2.091 - 1TET C20 23 1.603 1.870 2.139 - 1TET C21 24 1.688 2.431 1.970 - 1TET C22 25 1.818 2.435 1.925 - 1TET H1 26 1.748 2.336 1.601 - 1TET H2 27 1.532 2.325 1.682 - 1TET H3 28 1.185 2.355 2.144 - 1TET H4 29 0.848 2.561 1.963 - 1TET H5 30 0.936 2.527 1.806 - 1TET H6 31 1.002 2.649 1.913 - 1TET H7 32 1.155 2.552 1.772 - 1TET H8 33 1.402 2.532 1.741 - 1TET H9 34 1.365 2.431 2.308 - 1TET H10 35 1.482 2.296 2.490 - 1TET H11 36 1.633 2.109 2.422 - 1TET H12 37 1.527 2.157 2.018 - 1TET H13 38 1.730 1.967 2.280 - 1TET H14 39 1.729 2.065 2.002 - 1TET H15 40 1.540 1.825 2.216 - 1TET H16 41 1.676 1.793 2.113 - 1TET H17 42 1.543 1.899 2.051 - 1TET H18 43 1.666 2.455 2.073 - 1TET H19 44 1.897 2.466 1.993 - 2TET C23 45 1.905 2.024 2.095 - 2TET O3 46 1.960 1.995 2.199 - 2TET C24 47 1.980 2.026 1.966 - 2TET C25 48 1.929 2.080 1.846 - 2TET C26 49 1.991 2.062 1.724 - 2TET C27 50 2.106 1.978 1.719 - 2TET C28 51 2.167 1.959 1.584 - 2TET C29 52 2.303 1.961 1.551 - 2TET C30 53 2.342 1.930 1.419 - 2TET C31 54 2.251 1.898 1.320 - 2TET O4 55 2.302 1.875 1.194 - 2TET C32 56 2.211 1.856 1.088 - 2TET C33 57 2.112 1.893 1.360 - 2TET C34 58 2.074 1.914 1.491 - 2TET C35 59 2.397 2.008 1.648 - 2TET C36 60 2.525 1.952 1.654 - 2TET C37 61 2.611 1.990 1.758 - 2TET C38 62 2.578 2.092 1.846 - 2TET C39 63 2.461 2.164 1.830 - 2TET C40 64 2.373 2.119 1.730 - 2TET C41 65 2.426 2.284 1.920 - 2TET N2 66 2.308 2.263 2.000 - 2TET C42 67 2.414 2.408 1.838 - 2TET C43 68 2.164 1.924 1.839 - 2TET C44 69 2.101 1.960 1.960 - 2TET H20 70 1.836 2.137 1.853 - 2TET H21 71 1.953 2.110 1.633 - 2TET H22 72 2.444 1.943 1.384 - 2TET H23 73 2.141 1.937 1.070 - 2TET H24 74 2.166 1.760 1.115 - 2TET H25 75 2.266 1.838 0.996 - 2TET H26 76 2.039 1.864 1.283 - 2TET H27 77 1.971 1.904 1.524 - 2TET H28 78 2.547 1.869 1.586 - 2TET H29 79 2.707 1.940 1.772 - 2TET H30 80 2.649 2.127 1.922 - 2TET H31 81 2.278 2.173 1.722 - 2TET H32 82 2.509 2.298 1.990 - 2TET H33 83 2.225 2.312 1.967 - 2TET H34 84 2.392 2.500 1.894 - 2TET H35 85 2.325 2.404 1.774 - 2TET H36 86 2.504 2.430 1.781 - 2TET H37 87 2.254 1.862 1.835 - 2TET H38 88 2.151 1.924 2.049 - 3TET C45 89 2.307 2.247 2.135 - 3TET O5 90 2.411 2.202 2.181 - 3TET C46 91 2.193 2.291 2.220 - 3TET C47 92 2.066 2.314 2.161 - 3TET C48 93 1.955 2.331 2.242 - 3TET C49 94 1.967 2.352 2.376 - 3TET C50 95 1.851 2.401 2.460 - 3TET C51 96 1.826 2.364 2.589 - 3TET C52 97 1.718 2.421 2.654 - 3TET C53 98 1.627 2.508 2.586 - 3TET O6 99 1.515 2.537 2.658 - 3TET C54 100 1.425 2.645 2.625 - 3TET C55 101 1.664 2.555 2.465 - 3TET C56 102 1.771 2.502 2.397 - 3TET C57 103 1.893 2.250 2.649 - 3TET C58 104 1.950 2.263 2.777 - 3TET C59 105 1.988 2.148 2.842 - 3TET C60 106 1.976 2.024 2.788 - 3TET C61 107 1.923 2.008 2.661 - 3TET C62 108 1.885 2.120 2.590 - 3TET C63 109 1.921 1.872 2.610 - 3TET N3 110 1.996 1.861 2.490 - 3TET C64 111 1.777 1.824 2.582 - 3TET C65 112 2.097 2.346 2.434 - 3TET C66 113 2.203 2.311 2.355 - 3TET H39 114 2.050 2.291 2.056 - 3TET H40 115 1.860 2.332 2.190 - 3TET H41 116 1.692 2.382 2.752 - 3TET H42 117 1.342 2.650 2.698 - 3TET H43 118 1.382 2.634 2.525 - 3TET H44 119 1.482 2.738 2.623 - 3TET H45 120 1.590 2.617 2.414 - 3TET H46 121 1.793 2.527 2.294 - 3TET H47 122 1.967 2.359 2.827 - 3TET H48 123 2.037 2.157 2.939 - 3TET H49 124 2.011 1.943 2.851 - 3TET H50 125 1.852 2.096 2.489 - 3TET H51 126 1.973 1.811 2.685 - 3TET H52 127 2.029 1.948 2.445 - 3TET H53 128 1.785 1.725 2.536 - 3TET H54 129 1.730 1.897 2.514 - 3TET H55 130 1.722 1.812 2.675 - 3TET H56 131 2.112 2.372 2.539 - 3TET H57 132 2.297 2.291 2.408 - 4TET C67 133 2.058 1.748 2.442 - 4TET O7 134 2.017 1.640 2.483 - 4TET C68 135 2.180 1.750 2.354 - 4TET C69 136 2.234 1.874 2.296 - 4TET C70 137 2.351 1.869 2.221 - 4TET C71 138 2.416 1.748 2.195 - 4TET C72 139 2.536 1.746 2.110 - 4TET C73 140 2.660 1.812 2.144 - 4TET C74 141 2.775 1.789 2.068 - 4TET C75 142 2.771 1.731 1.947 - 4TET O8 143 2.892 1.729 1.879 - 4TET C76 144 2.894 1.661 1.749 - 4TET C77 145 2.655 1.665 1.909 - 4TET C78 146 2.538 1.670 1.995 - 4TET C79 147 2.678 1.889 2.266 - 4TET C80 148 2.668 1.831 2.393 - 4TET C81 149 2.679 1.902 2.515 - 4TET C82 150 2.697 2.040 2.504 - 4TET C83 151 2.722 2.096 2.378 - 4TET C84 152 2.715 2.024 2.262 - 4TET C85 153 2.762 2.247 2.369 - 4TET N4 154 2.653 2.323 2.310 - 4TET C86 155 2.894 2.267 2.297 - 4TET C87 156 2.358 1.629 2.238 - 4TET C88 157 2.244 1.633 2.322 - 4TET H58 158 2.194 1.975 2.307 - 4TET H59 159 2.396 1.959 2.182 - 4TET H60 160 2.870 1.823 2.107 - 4TET H61 161 2.809 1.692 1.687 - 4TET H62 162 2.893 1.553 1.765 - 4TET H63 163 2.985 1.687 1.694 - 4TET H64 164 2.638 1.614 1.816 - 4TET H65 165 2.446 1.621 1.964 - 4TET H66 166 2.637 1.728 2.404 - 4TET H67 167 2.674 1.855 2.612 - 4TET H68 168 2.698 2.088 2.601 - 4TET H69 169 2.720 2.075 2.166 - 4TET H70 170 2.781 2.281 2.471 - 4TET H71 171 2.572 2.268 2.282 - 4TET H72 172 2.893 2.237 2.191 - 4TET H73 173 2.969 2.215 2.356 - 4TET H74 174 2.918 2.374 2.297 - 4TET H75 175 2.400 1.534 2.204 - 4TET H76 176 2.196 1.542 2.355 - 5CAP C89 177 2.137 2.402 1.550 - 5CAP O9 178 2.001 2.396 1.593 - 5CAP H77 179 2.154 2.375 1.445 - 5CAP H78 180 2.192 2.330 1.612 - 5CAP H79 181 2.170 2.503 1.573 - 6CAP C90 182 2.768 2.684 2.593 - 6CAP C91 183 2.661 2.646 2.496 - 6CAP C92 184 2.678 2.737 2.377 - 6CAP C93 185 2.519 2.654 2.564 - 6CAP O10 186 2.685 2.507 2.464 - 6CAP C94 187 2.613 2.446 2.364 - 6CAP O11 188 2.513 2.485 2.306 - 6CAP H80 189 2.869 2.657 2.559 - 6CAP H81 190 2.753 2.625 2.683 - 6CAP H82 191 2.773 2.791 2.616 - 6CAP H83 192 2.679 2.842 2.410 - 6CAP H84 193 2.594 2.716 2.311 - 6CAP H85 194 2.768 2.700 2.325 - 6CAP H86 195 2.505 2.591 2.652 - 6CAP H87 196 2.513 2.759 2.595 - 6CAP H88 197 2.445 2.626 2.487 - 4.33036 4.33036 4.33036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 9000.0 - 197 - 1TET C1 1 1.924 2.349 1.716 - 1TET O1 2 2.016 2.382 1.796 - 1TET C2 3 1.781 2.357 1.762 - 1TET C3 4 1.675 2.299 1.690 - 1TET C4 5 1.544 2.312 1.731 - 1TET C5 6 1.513 2.384 1.847 - 1TET C6 7 1.374 2.407 1.881 - 1TET C7 8 1.325 2.362 2.001 - 1TET C8 9 1.192 2.399 2.039 - 1TET C9 10 1.102 2.470 1.955 - 1TET O2 11 0.975 2.497 2.008 - 1TET C10 12 0.895 2.591 1.935 - 1TET C11 13 1.148 2.499 1.830 - 1TET C12 14 1.280 2.468 1.794 - 1TET C13 15 1.410 2.315 2.116 - 1TET C14 16 1.403 2.386 2.238 - 1TET C15 17 1.489 2.358 2.342 - 1TET C16 18 1.577 2.252 2.328 - 1TET C17 19 1.593 2.176 2.208 - 1TET C18 20 1.502 2.211 2.104 - 1TET C19 21 1.686 2.060 2.208 - 1TET N1 22 1.768 2.053 2.089 - 1TET C20 23 1.607 1.936 2.227 - 1TET C21 24 1.622 2.436 1.920 - 1TET C22 25 1.753 2.419 1.881 - 1TET H1 26 1.697 2.246 1.597 - 1TET H2 27 1.453 2.276 1.684 - 1TET H3 28 1.163 2.360 2.136 - 1TET H4 29 0.854 2.549 1.843 - 1TET H5 30 0.940 2.688 1.909 - 1TET H6 31 0.820 2.608 2.014 - 1TET H7 32 1.082 2.541 1.755 - 1TET H8 33 1.306 2.497 1.692 - 1TET H9 34 1.342 2.474 2.251 - 1TET H10 35 1.475 2.415 2.433 - 1TET H11 36 1.640 2.229 2.413 - 1TET H12 37 1.515 2.158 2.011 - 1TET H13 38 1.741 2.071 2.302 - 1TET H14 39 1.725 2.067 1.998 - 1TET H15 40 1.557 1.935 2.324 - 1TET H16 41 1.669 1.845 2.226 - 1TET H17 42 1.531 1.931 2.150 - 1TET H18 43 1.599 2.487 2.014 - 1TET H19 44 1.829 2.467 1.942 - 2TET C23 45 1.897 2.006 2.094 - 2TET O3 46 1.956 1.977 2.201 - 2TET C24 47 1.973 1.991 1.967 - 2TET C25 48 1.917 2.020 1.844 - 2TET C26 49 1.989 2.000 1.727 - 2TET C27 50 2.111 1.941 1.729 - 2TET C28 51 2.184 1.926 1.603 - 2TET C29 52 2.323 1.964 1.583 - 2TET C30 53 2.379 1.935 1.462 - 2TET C31 54 2.312 1.871 1.359 - 2TET O4 55 2.381 1.824 1.252 - 2TET C32 56 2.316 1.741 1.154 - 2TET C33 57 2.175 1.849 1.369 - 2TET C34 58 2.115 1.873 1.493 - 2TET C35 59 2.405 2.029 1.680 - 2TET C36 60 2.532 1.977 1.716 - 2TET C37 61 2.616 2.043 1.809 - 2TET C38 62 2.575 2.163 1.861 - 2TET C39 63 2.451 2.219 1.828 - 2TET C40 64 2.367 2.153 1.736 - 2TET C41 65 2.406 2.347 1.894 - 2TET N2 66 2.296 2.322 1.989 - 2TET C42 67 2.367 2.461 1.798 - 2TET C43 68 2.172 1.915 1.850 - 2TET C44 69 2.105 1.944 1.971 - 2TET H20 70 1.818 2.063 1.832 - 2TET H21 71 1.946 2.036 1.634 - 2TET H22 72 2.487 1.939 1.447 - 2TET H23 73 2.243 1.798 1.094 - 2TET H24 74 2.260 1.658 1.199 - 2TET H25 75 2.390 1.693 1.091 - 2TET H26 76 2.115 1.810 1.287 - 2TET H27 77 2.006 1.865 1.492 - 2TET H28 78 2.549 1.880 1.672 - 2TET H29 79 2.709 2.000 1.845 - 2TET H30 80 2.639 2.216 1.932 - 2TET H31 81 2.268 2.194 1.721 - 2TET H32 82 2.493 2.374 1.957 - 2TET H33 83 2.205 2.304 1.949 - 2TET H34 84 2.445 2.474 1.723 - 2TET H35 85 2.350 2.553 1.854 - 2TET H36 86 2.273 2.430 1.752 - 2TET H37 87 2.272 1.874 1.851 - 2TET H38 88 2.150 1.925 2.067 - 3TET C45 89 2.311 2.305 2.122 - 3TET O5 90 2.422 2.289 2.167 - 3TET C46 91 2.196 2.322 2.208 - 3TET C47 92 2.064 2.315 2.165 - 3TET C48 93 1.958 2.337 2.247 - 3TET C49 94 1.982 2.366 2.380 - 3TET C50 95 1.871 2.418 2.461 - 3TET C51 96 1.823 2.357 2.585 - 3TET C52 97 1.726 2.435 2.655 - 3TET C53 98 1.686 2.568 2.611 - 3TET O6 99 1.603 2.635 2.699 - 3TET C54 100 1.523 2.740 2.648 - 3TET C55 101 1.744 2.624 2.496 - 3TET C56 102 1.827 2.542 2.420 - 3TET C57 103 1.863 2.234 2.648 - 3TET C58 104 1.892 2.234 2.789 - 3TET C59 105 1.923 2.115 2.847 - 3TET C60 106 1.928 1.992 2.779 - 3TET C61 107 1.900 1.986 2.641 - 3TET C62 108 1.873 2.111 2.577 - 3TET C63 109 1.910 1.855 2.560 - 3TET N3 110 2.020 1.864 2.461 - 3TET C64 111 1.777 1.810 2.498 - 3TET C65 112 2.115 2.371 2.434 - 3TET C66 113 2.221 2.337 2.347 - 3TET H39 114 2.043 2.301 2.060 - 3TET H40 115 1.856 2.340 2.209 - 3TET H41 116 1.683 2.396 2.746 - 3TET H42 117 1.451 2.771 2.724 - 3TET H43 118 1.473 2.713 2.555 - 3TET H44 119 1.585 2.828 2.627 - 3TET H45 120 1.722 2.723 2.461 - 3TET H46 121 1.875 2.591 2.335 - 3TET H47 122 1.886 2.319 2.857 - 3TET H48 123 1.938 2.105 2.954 - 3TET H49 124 1.949 1.901 2.834 - 3TET H50 125 1.852 2.111 2.470 - 3TET H51 126 1.942 1.784 2.637 - 3TET H52 127 2.012 1.934 2.388 - 3TET H53 128 1.744 1.903 2.453 - 3TET H54 129 1.704 1.773 2.570 - 3TET H55 130 1.809 1.738 2.420 - 3TET H56 131 2.138 2.391 2.538 - 3TET H57 132 2.322 2.330 2.387 - 4TET C67 133 2.124 1.775 2.457 - 4TET O7 134 2.141 1.697 2.549 - 4TET C68 135 2.228 1.784 2.355 - 4TET C69 136 2.275 1.900 2.287 - 4TET C70 137 2.386 1.894 2.203 - 4TET C71 138 2.448 1.772 2.172 - 4TET C72 139 2.570 1.767 2.086 - 4TET C73 140 2.696 1.837 2.113 - 4TET C74 141 2.798 1.821 2.026 - 4TET C75 142 2.790 1.746 1.907 - 4TET O8 143 2.902 1.761 1.837 - 4TET C76 144 2.903 1.692 1.716 - 4TET C77 145 2.672 1.679 1.876 - 4TET C78 146 2.569 1.682 1.972 - 4TET C79 147 2.708 1.926 2.223 - 4TET C80 148 2.674 1.881 2.350 - 4TET C81 149 2.677 1.973 2.460 - 4TET C82 150 2.715 2.101 2.441 - 4TET C83 151 2.759 2.148 2.313 - 4TET C84 152 2.753 2.059 2.210 - 4TET C85 153 2.809 2.291 2.291 - 4TET N4 154 2.696 2.386 2.271 - 4TET C86 155 2.905 2.308 2.176 - 4TET C87 156 2.391 1.652 2.215 - 4TET C88 157 2.285 1.661 2.309 - 4TET H58 158 2.237 2.000 2.305 - 4TET H59 159 2.430 1.982 2.154 - 4TET H60 160 2.889 1.876 2.045 - 4TET H61 161 2.825 1.730 1.648 - 4TET H62 162 2.886 1.585 1.719 - 4TET H63 163 3.000 1.707 1.668 - 4TET H64 164 2.653 1.633 1.780 - 4TET H65 165 2.476 1.626 1.958 - 4TET H66 166 2.660 1.776 2.368 - 4TET H67 167 2.655 1.935 2.559 - 4TET H68 168 2.724 2.170 2.525 - 4TET H69 169 2.787 2.081 2.110 - 4TET H70 170 2.864 2.321 2.381 - 4TET H71 171 2.621 2.346 2.214 - 4TET H72 172 2.947 2.409 2.169 - 4TET H73 173 2.856 2.290 2.080 - 4TET H74 174 2.988 2.239 2.192 - 4TET H75 175 2.432 1.557 2.181 - 4TET H76 176 2.246 1.566 2.345 - 5CAP C89 177 2.080 2.304 1.543 - 5CAP O9 178 1.945 2.306 1.592 - 5CAP H77 179 2.144 2.364 1.608 - 5CAP H78 180 2.084 2.343 1.441 - 5CAP H79 181 2.116 2.200 1.532 - 6CAP C90 182 2.499 2.426 2.627 - 6CAP C91 183 2.635 2.499 2.608 - 6CAP C92 184 2.735 2.461 2.721 - 6CAP C93 185 2.604 2.651 2.603 - 6CAP O10 186 2.704 2.459 2.490 - 6CAP C94 187 2.646 2.461 2.370 - 6CAP O11 188 2.550 2.530 2.332 - 6CAP H80 189 2.506 2.317 2.630 - 6CAP H81 190 2.439 2.446 2.539 - 6CAP H82 191 2.446 2.471 2.712 - 6CAP H83 192 2.753 2.353 2.727 - 6CAP H84 193 2.687 2.494 2.814 - 6CAP H85 194 2.834 2.507 2.711 - 6CAP H86 195 2.698 2.701 2.577 - 6CAP H87 196 2.525 2.683 2.535 - 6CAP H88 197 2.573 2.685 2.703 - 4.31844 4.31844 4.31844 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 9200.0 - 197 - 1TET C1 1 1.921 2.395 1.752 - 1TET O1 2 2.005 2.396 1.843 - 1TET C2 3 1.789 2.390 1.790 - 1TET C3 4 1.690 2.350 1.695 - 1TET C4 5 1.557 2.355 1.734 - 1TET C5 6 1.516 2.395 1.860 - 1TET C6 7 1.374 2.385 1.899 - 1TET C7 8 1.321 2.334 2.023 - 1TET C8 9 1.186 2.357 2.047 - 1TET C9 10 1.102 2.408 1.950 - 1TET O2 11 0.969 2.416 1.979 - 1TET C10 12 0.879 2.483 1.892 - 1TET C11 13 1.150 2.458 1.833 - 1TET C12 14 1.283 2.443 1.808 - 1TET C13 15 1.406 2.282 2.135 - 1TET C14 16 1.394 2.327 2.266 - 1TET C15 17 1.466 2.259 2.369 - 1TET C16 18 1.551 2.154 2.345 - 1TET C17 19 1.581 2.116 2.213 - 1TET C18 20 1.509 2.180 2.114 - 1TET C19 21 1.668 1.994 2.184 - 1TET N1 22 1.761 2.027 2.075 - 1TET C20 23 1.578 1.872 2.144 - 1TET C21 24 1.609 2.452 1.950 - 1TET C22 25 1.741 2.444 1.915 - 1TET H1 26 1.720 2.309 1.599 - 1TET H2 27 1.478 2.319 1.669 - 1TET H3 28 1.140 2.338 2.144 - 1TET H4 29 0.913 2.586 1.882 - 1TET H5 30 0.778 2.484 1.934 - 1TET H6 31 0.874 2.432 1.796 - 1TET H7 32 1.102 2.506 1.749 - 1TET H8 33 1.327 2.482 1.716 - 1TET H9 34 1.323 2.404 2.297 - 1TET H10 35 1.447 2.283 2.473 - 1TET H11 36 1.593 2.103 2.432 - 1TET H12 37 1.514 2.154 2.008 - 1TET H13 38 1.719 1.971 2.277 - 1TET H14 39 1.713 2.067 1.995 - 1TET H15 40 1.505 1.845 2.220 - 1TET H16 41 1.627 1.781 2.110 - 1TET H17 42 1.513 1.912 2.065 - 1TET H18 43 1.580 2.501 2.042 - 1TET H19 44 1.815 2.471 1.990 - 2TET C23 45 1.885 1.972 2.059 - 2TET O3 46 1.932 1.910 2.158 - 2TET C24 47 1.960 1.985 1.932 - 2TET C25 48 1.905 2.054 1.824 - 2TET C26 49 1.972 2.060 1.700 - 2TET C27 50 2.097 2.002 1.685 - 2TET C28 51 2.160 2.002 1.551 - 2TET C29 52 2.300 2.005 1.531 - 2TET C30 53 2.341 1.992 1.396 - 2TET C31 54 2.257 1.970 1.282 - 2TET O4 55 2.301 1.965 1.146 - 2TET C32 56 2.437 1.981 1.118 - 2TET C33 57 2.123 1.968 1.305 - 2TET C34 58 2.075 1.986 1.433 - 2TET C35 59 2.395 2.038 1.638 - 2TET C36 60 2.510 1.958 1.651 - 2TET C37 61 2.604 1.980 1.754 - 2TET C38 62 2.588 2.098 1.834 - 2TET C39 63 2.470 2.170 1.832 - 2TET C40 64 2.376 2.140 1.729 - 2TET C41 65 2.445 2.277 1.928 - 2TET N2 66 2.321 2.247 2.005 - 2TET C42 67 2.411 2.410 1.858 - 2TET C43 68 2.153 1.933 1.795 - 2TET C44 69 2.082 1.917 1.911 - 2TET H20 70 1.808 2.102 1.833 - 2TET H21 71 1.932 2.116 1.616 - 2TET H22 72 2.447 1.999 1.376 - 2TET H23 73 2.450 2.004 1.012 - 2TET H24 74 2.485 1.888 1.148 - 2TET H25 75 2.492 2.059 1.173 - 2TET H26 76 2.059 1.975 1.217 - 2TET H27 77 1.968 1.994 1.443 - 2TET H28 78 2.517 1.876 1.580 - 2TET H29 79 2.698 1.926 1.754 - 2TET H30 80 2.660 2.133 1.907 - 2TET H31 81 2.283 2.198 1.730 - 2TET H32 82 2.531 2.300 1.991 - 2TET H33 83 2.230 2.269 1.964 - 2TET H34 84 2.484 2.432 1.780 - 2TET H35 85 2.412 2.495 1.927 - 2TET H36 86 2.315 2.415 1.806 - 2TET H37 87 2.250 1.888 1.779 - 2TET H38 88 2.119 1.860 1.996 - 3TET C45 89 2.316 2.243 2.143 - 3TET O5 90 2.416 2.210 2.211 - 3TET C46 91 2.185 2.282 2.216 - 3TET C47 92 2.065 2.268 2.156 - 3TET C48 93 1.947 2.305 2.225 - 3TET C49 94 1.947 2.349 2.357 - 3TET C50 95 1.823 2.410 2.421 - 3TET C51 96 1.795 2.413 2.560 - 3TET C52 97 1.681 2.480 2.611 - 3TET C53 98 1.605 2.562 2.527 - 3TET O6 99 1.505 2.634 2.582 - 3TET C54 100 1.436 2.738 2.507 - 3TET C55 101 1.627 2.553 2.387 - 3TET C56 102 1.732 2.480 2.339 - 3TET C57 103 1.864 2.316 2.653 - 3TET C58 104 1.923 2.360 2.771 - 3TET C59 105 1.991 2.274 2.856 - 3TET C60 106 2.007 2.137 2.816 - 3TET C61 107 1.941 2.093 2.704 - 3TET C62 108 1.875 2.188 2.623 - 3TET C63 109 1.946 1.943 2.671 - 3TET N3 110 2.049 1.916 2.565 - 3TET C64 111 1.804 1.891 2.634 - 3TET C65 112 2.071 2.366 2.414 - 3TET C66 113 2.188 2.333 2.349 - 3TET H39 114 2.047 2.231 2.056 - 3TET H40 115 1.854 2.285 2.173 - 3TET H41 116 1.662 2.485 2.718 - 3TET H42 117 1.513 2.802 2.463 - 3TET H43 118 1.371 2.798 2.573 - 3TET H44 119 1.373 2.705 2.424 - 3TET H45 120 1.555 2.595 2.319 - 3TET H46 121 1.755 2.483 2.233 - 3TET H47 122 1.916 2.466 2.793 - 3TET H48 123 2.033 2.316 2.947 - 3TET H49 124 2.064 2.067 2.877 - 3TET H50 125 1.835 2.158 2.526 - 3TET H51 126 1.979 1.889 2.761 - 3TET H52 127 2.085 2.000 2.519 - 3TET H53 128 1.809 1.793 2.587 - 3TET H54 129 1.764 1.949 2.550 - 3TET H55 130 1.738 1.896 2.721 - 3TET H56 131 2.077 2.419 2.509 - 3TET H57 132 2.285 2.362 2.388 - 4TET C67 133 2.092 1.791 2.523 - 4TET O7 134 2.050 1.690 2.578 - 4TET C68 135 2.183 1.770 2.405 - 4TET C69 136 2.238 1.880 2.335 - 4TET C70 137 2.332 1.859 2.233 - 4TET C71 138 2.380 1.732 2.202 - 4TET C72 139 2.481 1.718 2.102 - 4TET C73 140 2.603 1.796 2.105 - 4TET C74 141 2.699 1.763 2.004 - 4TET C75 142 2.677 1.670 1.901 - 4TET O8 143 2.778 1.634 1.818 - 4TET C76 144 2.913 1.639 1.862 - 4TET C77 145 2.553 1.610 1.893 - 4TET C78 146 2.455 1.626 1.997 - 4TET C79 147 2.652 1.878 2.216 - 4TET C80 148 2.657 1.823 2.347 - 4TET C81 149 2.698 1.897 2.456 - 4TET C82 150 2.736 2.028 2.435 - 4TET C83 151 2.736 2.086 2.306 - 4TET C84 152 2.691 2.012 2.192 - 4TET C85 153 2.780 2.231 2.295 - 4TET N4 154 2.670 2.323 2.338 - 4TET C86 155 2.824 2.282 2.154 - 4TET C87 156 2.330 1.622 2.278 - 4TET C88 157 2.236 1.643 2.378 - 4TET H58 158 2.223 1.984 2.360 - 4TET H59 159 2.373 1.943 2.178 - 4TET H60 160 2.796 1.813 1.998 - 4TET H61 161 2.959 1.736 1.844 - 4TET H62 162 2.978 1.573 1.803 - 4TET H63 163 2.924 1.615 1.969 - 4TET H64 164 2.527 1.537 1.817 - 4TET H65 165 2.368 1.562 1.996 - 4TET H66 166 2.619 1.723 2.363 - 4TET H67 167 2.693 1.853 2.555 - 4TET H68 168 2.763 2.096 2.514 - 4TET H69 169 2.688 2.048 2.089 - 4TET H70 170 2.863 2.248 2.364 - 4TET H71 171 2.576 2.293 2.311 - 4TET H72 172 2.848 2.387 2.164 - 4TET H73 173 2.738 2.268 2.087 - 4TET H74 174 2.908 2.222 2.119 - 4TET H75 175 2.369 1.522 2.261 - 4TET H76 176 2.216 1.556 2.441 - 5CAP C89 177 2.085 2.392 1.579 - 5CAP O9 178 1.951 2.409 1.621 - 5CAP H77 179 2.114 2.286 1.578 - 5CAP H78 180 2.155 2.441 1.648 - 5CAP H79 181 2.095 2.438 1.480 - 6CAP C90 182 2.707 2.492 2.715 - 6CAP C91 183 2.811 2.527 2.605 - 6CAP C92 184 2.956 2.500 2.656 - 6CAP C93 185 2.803 2.675 2.567 - 6CAP O10 186 2.795 2.449 2.486 - 6CAP C94 187 2.679 2.422 2.430 - 6CAP O11 188 2.574 2.486 2.442 - 6CAP H80 189 2.613 2.544 2.696 - 6CAP H81 190 2.741 2.527 2.813 - 6CAP H82 191 2.689 2.384 2.715 - 6CAP H83 192 2.974 2.394 2.675 - 6CAP H84 193 2.984 2.562 2.741 - 6CAP H85 194 3.028 2.531 2.580 - 6CAP H86 195 2.880 2.700 2.494 - 6CAP H87 196 2.704 2.697 2.527 - 6CAP H88 197 2.827 2.748 2.646 - 4.31763 4.31763 4.31763 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 9400.0 - 197 - 1TET C1 1 2.004 2.549 1.901 - 1TET O1 2 2.074 2.457 1.857 - 1TET C2 3 1.857 2.522 1.915 - 1TET C3 4 1.805 2.391 1.897 - 1TET C4 5 1.673 2.360 1.913 - 1TET C5 6 1.575 2.458 1.944 - 1TET C6 7 1.431 2.422 1.944 - 1TET C7 8 1.377 2.333 2.036 - 1TET C8 9 1.242 2.294 2.028 - 1TET C9 10 1.152 2.353 1.937 - 1TET O2 11 1.019 2.321 1.931 - 1TET C10 12 0.985 2.274 1.802 - 1TET C11 13 1.203 2.452 1.851 - 1TET C12 14 1.341 2.481 1.849 - 1TET C13 15 1.457 2.272 2.138 - 1TET C14 16 1.483 2.345 2.254 - 1TET C15 17 1.554 2.290 2.360 - 1TET C16 18 1.608 2.161 2.349 - 1TET C17 19 1.579 2.083 2.233 - 1TET C18 20 1.503 2.138 2.128 - 1TET C19 21 1.632 1.942 2.226 - 1TET N1 22 1.724 1.934 2.116 - 1TET C20 23 1.533 1.837 2.205 - 1TET C21 24 1.624 2.590 1.946 - 1TET C22 25 1.762 2.623 1.932 - 1TET H1 26 1.866 2.308 1.864 - 1TET H2 27 1.631 2.263 1.889 - 1TET H3 28 1.204 2.220 2.096 - 1TET H4 29 1.064 2.259 1.729 - 1TET H5 30 0.907 2.342 1.764 - 1TET H6 31 0.939 2.175 1.809 - 1TET H7 32 1.139 2.503 1.781 - 1TET H8 33 1.381 2.549 1.773 - 1TET H9 34 1.444 2.445 2.265 - 1TET H10 35 1.584 2.340 2.451 - 1TET H11 36 1.669 2.113 2.424 - 1TET H12 37 1.482 2.087 2.034 - 1TET H13 38 1.683 1.911 2.317 - 1TET H14 39 1.688 1.914 2.023 - 1TET H15 40 1.502 1.841 2.100 - 1TET H16 41 1.440 1.855 2.261 - 1TET H17 42 1.566 1.733 2.223 - 1TET H18 43 1.556 2.675 1.947 - 1TET H19 44 1.788 2.728 1.941 - 2TET C23 45 1.857 1.967 2.107 - 2TET O3 46 1.918 1.984 2.212 - 2TET C24 47 1.921 1.961 1.980 - 2TET C25 48 1.857 1.998 1.856 - 2TET C26 49 1.925 1.983 1.739 - 2TET C27 50 2.054 1.925 1.730 - 2TET C28 51 2.111 1.902 1.599 - 2TET C29 52 2.244 1.938 1.552 - 2TET C30 53 2.278 1.909 1.417 - 2TET C31 54 2.189 1.853 1.323 - 2TET O4 55 2.217 1.833 1.194 - 2TET C32 56 2.334 1.893 1.135 - 2TET C33 57 2.066 1.813 1.374 - 2TET C34 58 2.027 1.841 1.505 - 2TET C35 59 2.353 2.003 1.632 - 2TET C36 60 2.490 1.952 1.613 - 2TET C37 61 2.590 2.012 1.675 - 2TET C38 62 2.572 2.123 1.752 - 2TET C39 63 2.439 2.170 1.775 - 2TET C40 64 2.332 2.117 1.708 - 2TET C41 65 2.419 2.301 1.851 - 2TET N2 66 2.304 2.291 1.941 - 2TET C42 67 2.392 2.415 1.749 - 2TET C43 68 2.112 1.883 1.850 - 2TET C44 69 2.049 1.902 1.974 - 2TET H20 70 1.761 2.045 1.846 - 2TET H21 71 1.865 2.009 1.652 - 2TET H22 72 2.376 1.937 1.380 - 2TET H23 73 2.335 2.000 1.158 - 2TET H24 74 2.334 1.875 1.028 - 2TET H25 75 2.425 1.843 1.167 - 2TET H26 76 1.993 1.764 1.310 - 2TET H27 77 1.926 1.814 1.533 - 2TET H28 78 2.509 1.872 1.541 - 2TET H29 79 2.687 1.964 1.658 - 2TET H30 80 2.649 2.176 1.810 - 2TET H31 81 2.236 2.163 1.723 - 2TET H32 82 2.510 2.328 1.907 - 2TET H33 83 2.211 2.321 1.908 - 2TET H34 84 2.294 2.397 1.702 - 2TET H35 85 2.469 2.419 1.672 - 2TET H36 86 2.388 2.510 1.806 - 2TET H37 87 2.202 1.824 1.836 - 2TET H38 88 2.103 1.868 2.062 - 3TET C45 89 2.319 2.296 2.076 - 3TET O5 90 2.427 2.282 2.129 - 3TET C46 91 2.203 2.317 2.163 - 3TET C47 92 2.075 2.272 2.123 - 3TET C48 93 1.962 2.319 2.198 - 3TET C49 94 1.973 2.401 2.305 - 3TET C50 95 1.852 2.465 2.372 - 3TET C51 96 1.831 2.471 2.508 - 3TET C52 97 1.719 2.550 2.559 - 3TET C53 98 1.639 2.623 2.470 - 3TET O6 99 1.525 2.682 2.530 - 3TET C54 100 1.420 2.724 2.442 - 3TET C55 101 1.666 2.623 2.336 - 3TET C56 102 1.767 2.535 2.287 - 3TET C57 103 1.909 2.385 2.604 - 3TET C58 104 1.960 2.436 2.723 - 3TET C59 105 2.032 2.357 2.811 - 3TET C60 106 2.056 2.223 2.779 - 3TET C61 107 2.014 2.167 2.658 - 3TET C62 108 1.940 2.254 2.574 - 3TET C63 109 2.047 2.022 2.627 - 3TET N3 110 2.156 2.012 2.528 - 3TET C64 111 1.926 1.942 2.577 - 3TET C65 112 2.097 2.431 2.355 - 3TET C66 113 2.209 2.397 2.286 - 3TET H39 114 2.058 2.205 2.039 - 3TET H40 115 1.867 2.297 2.150 - 3TET H41 116 1.694 2.549 2.664 - 3TET H42 117 1.335 2.750 2.505 - 3TET H43 118 1.386 2.644 2.375 - 3TET H44 119 1.466 2.804 2.384 - 3TET H45 120 1.611 2.683 2.264 - 3TET H46 121 1.767 2.534 2.178 - 3TET H47 122 1.928 2.534 2.756 - 3TET H48 123 2.074 2.398 2.901 - 3TET H49 124 2.129 2.168 2.839 - 3TET H50 125 1.917 2.214 2.476 - 3TET H51 126 2.075 1.973 2.721 - 3TET H52 127 2.156 2.078 2.449 - 3TET H53 128 1.840 1.954 2.644 - 3TET H54 129 1.946 1.835 2.569 - 3TET H55 130 1.904 1.987 2.479 - 3TET H56 131 2.107 2.489 2.447 - 3TET H57 132 2.303 2.437 2.324 - 4TET C67 133 2.248 1.910 2.526 - 4TET O7 134 2.237 1.823 2.610 - 4TET C68 135 2.325 1.888 2.400 - 4TET C69 136 2.317 1.955 2.271 - 4TET C70 137 2.391 1.919 2.159 - 4TET C71 138 2.492 1.826 2.174 - 4TET C72 139 2.577 1.778 2.062 - 4TET C73 140 2.719 1.809 2.056 - 4TET C74 141 2.793 1.753 1.948 - 4TET C75 142 2.726 1.682 1.842 - 4TET O8 143 2.810 1.634 1.748 - 4TET C76 144 2.758 1.541 1.651 - 4TET C77 145 2.587 1.666 1.852 - 4TET C78 146 2.509 1.716 1.953 - 4TET C79 147 2.788 1.894 2.155 - 4TET C80 148 2.912 1.854 2.201 - 4TET C81 149 2.982 1.928 2.296 - 4TET C82 150 2.927 2.052 2.342 - 4TET C83 151 2.801 2.098 2.292 - 4TET C84 152 2.732 2.017 2.199 - 4TET C85 153 2.740 2.227 2.353 - 4TET N4 154 2.605 2.187 2.394 - 4TET C86 155 2.740 2.346 2.259 - 4TET C87 156 2.507 1.758 2.290 - 4TET C88 157 2.429 1.784 2.401 - 4TET H58 158 2.253 2.041 2.256 - 4TET H59 159 2.361 1.962 2.064 - 4TET H60 160 2.901 1.757 1.940 - 4TET H61 161 2.681 1.476 1.692 - 4TET H62 162 2.842 1.477 1.621 - 4TET H63 163 2.716 1.592 1.565 - 4TET H64 164 2.542 1.603 1.775 - 4TET H65 165 2.403 1.699 1.951 - 4TET H66 166 2.953 1.756 2.179 - 4TET H67 167 3.072 1.894 2.346 - 4TET H68 168 2.965 2.111 2.425 - 4TET H69 169 2.640 2.056 2.159 - 4TET H70 170 2.797 2.259 2.440 - 4TET H71 171 2.557 2.120 2.333 - 4TET H72 172 2.718 2.326 2.153 - 4TET H73 173 2.840 2.391 2.261 - 4TET H74 174 2.665 2.415 2.298 - 4TET H75 175 2.585 1.682 2.287 - 4TET H76 176 2.447 1.730 2.494 - 5CAP C89 177 2.188 2.693 1.917 - 5CAP O9 178 2.049 2.669 1.935 - 5CAP H77 179 2.217 2.677 1.813 - 5CAP H78 180 2.247 2.629 1.983 - 5CAP H79 181 2.204 2.798 1.944 - 6CAP C90 182 2.568 2.481 2.758 - 6CAP C91 183 2.490 2.368 2.696 - 6CAP C92 184 2.350 2.421 2.670 - 6CAP C93 185 2.492 2.246 2.794 - 6CAP O10 186 2.568 2.336 2.577 - 6CAP C94 187 2.523 2.247 2.489 - 6CAP O11 188 2.409 2.202 2.484 - 6CAP H80 189 2.563 2.567 2.691 - 6CAP H81 190 2.668 2.450 2.791 - 6CAP H82 191 2.527 2.508 2.855 - 6CAP H83 192 2.309 2.468 2.759 - 6CAP H84 193 2.280 2.341 2.645 - 6CAP H85 194 2.356 2.490 2.586 - 6CAP H86 195 2.598 2.225 2.808 - 6CAP H87 196 2.442 2.269 2.888 - 6CAP H88 197 2.439 2.160 2.753 - 4.31760 4.31760 4.31760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 9600.0 - 197 - 1TET C1 1 1.929 2.328 1.668 - 1TET O1 2 2.025 2.346 1.744 - 1TET C2 3 1.794 2.335 1.726 - 1TET C3 4 1.681 2.274 1.664 - 1TET C4 5 1.555 2.281 1.724 - 1TET C5 6 1.537 2.346 1.855 - 1TET C6 7 1.397 2.376 1.898 - 1TET C7 8 1.343 2.362 2.029 - 1TET C8 9 1.211 2.410 2.056 - 1TET C9 10 1.132 2.468 1.959 - 1TET O2 11 1.006 2.506 2.003 - 1TET C10 12 0.924 2.586 1.915 - 1TET C11 13 1.186 2.492 1.838 - 1TET C12 14 1.313 2.444 1.809 - 1TET C13 15 1.422 2.299 2.133 - 1TET C14 16 1.408 2.353 2.265 - 1TET C15 17 1.471 2.288 2.369 - 1TET C16 18 1.552 2.175 2.344 - 1TET C17 19 1.568 2.119 2.218 - 1TET C18 20 1.506 2.180 2.110 - 1TET C19 21 1.643 1.984 2.200 - 1TET N1 22 1.732 1.999 2.086 - 1TET C20 23 1.542 1.873 2.172 - 1TET C21 24 1.653 2.399 1.916 - 1TET C22 25 1.778 2.397 1.849 - 1TET H1 26 1.695 2.218 1.572 - 1TET H2 27 1.469 2.231 1.681 - 1TET H3 28 1.167 2.395 2.154 - 1TET H4 29 0.921 2.546 1.813 - 1TET H5 30 0.952 2.691 1.909 - 1TET H6 31 0.822 2.575 1.952 - 1TET H7 32 1.140 2.556 1.763 - 1TET H8 33 1.352 2.479 1.715 - 1TET H9 34 1.353 2.443 2.286 - 1TET H10 35 1.466 2.334 2.467 - 1TET H11 36 1.604 2.121 2.423 - 1TET H12 37 1.511 2.140 2.010 - 1TET H13 38 1.708 1.966 2.286 - 1TET H14 39 1.691 1.976 1.996 - 1TET H15 40 1.501 1.886 2.072 - 1TET H16 41 1.461 1.879 2.244 - 1TET H17 42 1.590 1.774 2.185 - 1TET H18 43 1.636 2.445 2.013 - 1TET H19 44 1.861 2.446 1.900 - 2TET C23 45 1.868 1.973 2.090 - 2TET O3 46 1.925 1.955 2.195 - 2TET C24 47 1.950 1.973 1.965 - 2TET C25 48 1.894 2.018 1.841 - 2TET C26 49 1.966 2.008 1.723 - 2TET C27 50 2.096 1.955 1.720 - 2TET C28 51 2.162 1.938 1.585 - 2TET C29 52 2.305 1.959 1.561 - 2TET C30 53 2.356 1.934 1.431 - 2TET C31 54 2.275 1.890 1.324 - 2TET O4 55 2.321 1.857 1.199 - 2TET C32 56 2.447 1.916 1.152 - 2TET C33 57 2.140 1.882 1.344 - 2TET C34 58 2.081 1.894 1.471 - 2TET C35 59 2.393 2.010 1.670 - 2TET C36 60 2.524 1.963 1.686 - 2TET C37 61 2.608 2.025 1.780 - 2TET C38 62 2.573 2.139 1.853 - 2TET C39 63 2.445 2.191 1.831 - 2TET C40 64 2.357 2.126 1.742 - 2TET C41 65 2.415 2.319 1.899 - 2TET N2 66 2.307 2.295 1.988 - 2TET C42 67 2.370 2.429 1.807 - 2TET C43 68 2.152 1.907 1.837 - 2TET C44 69 2.080 1.913 1.957 - 2TET H20 70 1.795 2.063 1.849 - 2TET H21 71 1.929 2.044 1.628 - 2TET H22 72 2.465 1.939 1.429 - 2TET H23 73 2.537 1.891 1.209 - 2TET H24 74 2.433 2.024 1.144 - 2TET H25 75 2.456 1.896 1.045 - 2TET H26 76 2.087 1.875 1.250 - 2TET H27 77 1.973 1.884 1.479 - 2TET H28 78 2.557 1.879 1.626 - 2TET H29 79 2.710 1.992 1.793 - 2TET H30 80 2.646 2.181 1.922 - 2TET H31 81 2.259 2.169 1.733 - 2TET H32 82 2.505 2.363 1.942 - 2TET H33 83 2.217 2.262 1.951 - 2TET H34 84 2.453 2.462 1.743 - 2TET H35 85 2.340 2.507 1.878 - 2TET H36 86 2.288 2.410 1.736 - 2TET H37 87 2.250 1.862 1.825 - 2TET H38 88 2.114 1.875 2.053 - 3TET C45 89 2.313 2.328 2.120 - 3TET O5 90 2.420 2.355 2.167 - 3TET C46 91 2.186 2.329 2.200 - 3TET C47 92 2.066 2.285 2.142 - 3TET C48 93 1.942 2.311 2.198 - 3TET C49 94 1.936 2.380 2.317 - 3TET C50 95 1.810 2.436 2.363 - 3TET C51 96 1.778 2.444 2.501 - 3TET C52 97 1.663 2.515 2.539 - 3TET C53 98 1.592 2.594 2.449 - 3TET O6 99 1.474 2.665 2.482 - 3TET C54 100 1.434 2.668 2.617 - 3TET C55 101 1.628 2.594 2.313 - 3TET C56 102 1.726 2.509 2.270 - 3TET C57 103 1.838 2.354 2.606 - 3TET C58 104 1.874 2.404 2.730 - 3TET C59 105 1.935 2.322 2.829 - 3TET C60 106 1.965 2.189 2.798 - 3TET C61 107 1.926 2.137 2.673 - 3TET C62 108 1.862 2.215 2.581 - 3TET C63 109 1.962 1.992 2.650 - 3TET N3 110 2.053 1.992 2.541 - 3TET C64 111 1.844 1.908 2.606 - 3TET C65 112 2.053 2.427 2.377 - 3TET C66 113 2.180 2.398 2.323 - 3TET H39 114 2.064 2.231 2.047 - 3TET H40 115 1.852 2.274 2.152 - 3TET H41 116 1.627 2.519 2.641 - 3TET H42 117 1.415 2.569 2.661 - 3TET H43 118 1.339 2.720 2.634 - 3TET H44 119 1.509 2.719 2.679 - 3TET H45 120 1.571 2.650 2.241 - 3TET H46 121 1.773 2.523 2.172 - 3TET H47 122 1.857 2.509 2.750 - 3TET H48 123 1.948 2.362 2.930 - 3TET H49 124 1.995 2.125 2.880 - 3TET H50 125 1.830 2.171 2.487 - 3TET H51 126 2.008 1.951 2.741 - 3TET H52 127 2.027 2.027 2.450 - 3TET H53 128 1.878 1.806 2.591 - 3TET H54 129 1.791 1.951 2.519 - 3TET H55 130 1.771 1.910 2.687 - 3TET H56 131 2.050 2.495 2.462 - 3TET H57 132 2.276 2.426 2.365 - 4TET C67 133 2.188 1.962 2.555 - 4TET O7 134 2.232 1.935 2.671 - 4TET C68 135 2.284 1.957 2.443 - 4TET C69 136 2.248 1.984 2.313 - 4TET C70 137 2.340 1.963 2.206 - 4TET C71 138 2.469 1.915 2.223 - 4TET C72 139 2.551 1.868 2.113 - 4TET C73 140 2.691 1.888 2.093 - 4TET C74 141 2.759 1.796 2.005 - 4TET C75 142 2.694 1.713 1.914 - 4TET O8 143 2.771 1.652 1.820 - 4TET C76 144 2.703 1.547 1.747 - 4TET C77 145 2.551 1.710 1.929 - 4TET C78 146 2.481 1.781 2.028 - 4TET C79 147 2.778 1.988 2.167 - 4TET C80 148 2.895 1.941 2.220 - 4TET C81 149 2.982 2.026 2.298 - 4TET C82 150 2.941 2.160 2.328 - 4TET C83 151 2.814 2.200 2.279 - 4TET C84 152 2.730 2.110 2.207 - 4TET C85 153 2.775 2.339 2.302 - 4TET N4 154 2.641 2.349 2.358 - 4TET C86 155 2.780 2.420 2.178 - 4TET C87 156 2.507 1.890 2.355 - 4TET C88 157 2.419 1.916 2.464 - 4TET H58 158 2.152 2.028 2.290 - 4TET H59 159 2.300 1.988 2.109 - 4TET H60 160 2.865 1.811 1.991 - 4TET H61 161 2.618 1.591 1.692 - 4TET H62 162 2.673 1.466 1.813 - 4TET H63 163 2.776 1.501 1.680 - 4TET H64 164 2.490 1.654 1.858 - 4TET H65 165 2.376 1.759 2.042 - 4TET H66 166 2.925 1.837 2.207 - 4TET H67 167 3.081 1.992 2.325 - 4TET H68 168 3.009 2.224 2.383 - 4TET H69 169 2.634 2.139 2.167 - 4TET H70 170 2.847 2.388 2.369 - 4TET H71 171 2.558 2.328 2.302 - 4TET H72 172 2.733 2.516 2.203 - 4TET H73 173 2.730 2.371 2.094 - 4TET H74 174 2.884 2.433 2.150 - 4TET H75 175 2.604 1.850 2.380 - 4TET H76 176 2.452 1.876 2.559 - 5CAP C89 177 2.068 2.290 1.490 - 5CAP O9 178 1.936 2.301 1.535 - 5CAP H77 179 2.069 2.273 1.382 - 5CAP H78 180 2.123 2.203 1.529 - 5CAP H79 181 2.128 2.378 1.516 - 6CAP C90 182 2.832 2.192 2.724 - 6CAP C91 183 2.699 2.256 2.702 - 6CAP C92 184 2.665 2.343 2.826 - 6CAP C93 185 2.592 2.143 2.693 - 6CAP O10 186 2.717 2.333 2.580 - 6CAP C94 187 2.611 2.343 2.493 - 6CAP O11 188 2.503 2.382 2.526 - 6CAP H80 189 2.833 2.141 2.821 - 6CAP H81 190 2.914 2.264 2.719 - 6CAP H82 191 2.841 2.111 2.651 - 6CAP H83 192 2.747 2.413 2.845 - 6CAP H84 193 2.660 2.270 2.907 - 6CAP H85 194 2.572 2.402 2.822 - 6CAP H86 195 2.489 2.177 2.690 - 6CAP H87 196 2.613 2.087 2.602 - 6CAP H88 197 2.606 2.076 2.779 - 4.32097 4.32097 4.32097 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 9800.0 - 197 - 1TET C1 1 1.961 2.346 1.719 - 1TET O1 2 2.060 2.361 1.787 - 1TET C2 3 1.823 2.365 1.774 - 1TET C3 4 1.718 2.297 1.713 - 1TET C4 5 1.583 2.319 1.754 - 1TET C5 6 1.559 2.395 1.867 - 1TET C6 7 1.424 2.425 1.902 - 1TET C7 8 1.362 2.403 2.029 - 1TET C8 9 1.226 2.447 2.044 - 1TET C9 10 1.160 2.520 1.940 - 1TET O2 11 1.034 2.562 1.962 - 1TET C10 12 0.972 2.647 1.868 - 1TET C11 13 1.229 2.540 1.817 - 1TET C12 14 1.355 2.493 1.805 - 1TET C13 15 1.429 2.343 2.143 - 1TET C14 16 1.417 2.404 2.273 - 1TET C15 17 1.488 2.343 2.379 - 1TET C16 18 1.569 2.235 2.357 - 1TET C17 19 1.595 2.182 2.231 - 1TET C18 20 1.510 2.230 2.122 - 1TET C19 21 1.687 2.059 2.225 - 1TET N1 22 1.784 2.063 2.113 - 1TET C20 23 1.597 1.929 2.223 - 1TET C21 24 1.668 2.436 1.942 - 1TET C22 25 1.797 2.430 1.895 - 1TET H1 26 1.731 2.247 1.617 - 1TET H2 27 1.505 2.279 1.689 - 1TET H3 28 1.178 2.426 2.139 - 1TET H4 29 0.885 2.692 1.918 - 1TET H5 30 0.938 2.585 1.785 - 1TET H6 31 1.037 2.726 1.830 - 1TET H7 32 1.194 2.600 1.735 - 1TET H8 33 1.406 2.523 1.713 - 1TET H9 34 1.356 2.492 2.287 - 1TET H10 35 1.480 2.379 2.481 - 1TET H11 36 1.628 2.207 2.443 - 1TET H12 37 1.508 2.180 2.026 - 1TET H13 38 1.743 2.049 2.318 - 1TET H14 39 1.752 2.111 2.028 - 1TET H15 40 1.663 1.841 2.229 - 1TET H16 41 1.541 1.925 2.129 - 1TET H17 42 1.528 1.927 2.307 - 1TET H18 43 1.652 2.491 2.034 - 1TET H19 44 1.875 2.470 1.960 - 2TET C23 45 1.909 2.003 2.119 - 2TET O3 46 1.946 1.947 2.220 - 2TET C24 47 1.979 1.994 1.987 - 2TET C25 48 1.917 2.042 1.867 - 2TET C26 49 1.985 2.021 1.744 - 2TET C27 50 2.106 1.955 1.735 - 2TET C28 51 2.172 1.931 1.605 - 2TET C29 52 2.311 1.955 1.584 - 2TET C30 53 2.367 1.920 1.465 - 2TET C31 54 2.293 1.858 1.360 - 2TET O4 55 2.365 1.813 1.251 - 2TET C32 56 2.284 1.752 1.148 - 2TET C33 57 2.156 1.834 1.386 - 2TET C34 58 2.098 1.869 1.503 - 2TET C35 59 2.403 2.022 1.682 - 2TET C36 60 2.533 1.972 1.699 - 2TET C37 61 2.627 2.035 1.790 - 2TET C38 62 2.589 2.151 1.857 - 2TET C39 63 2.465 2.204 1.838 - 2TET C40 64 2.377 2.141 1.750 - 2TET C41 65 2.425 2.324 1.917 - 2TET N2 66 2.294 2.301 1.984 - 2TET C42 67 2.412 2.445 1.821 - 2TET C43 68 2.162 1.910 1.853 - 2TET C44 69 2.106 1.931 1.979 - 2TET H20 70 1.819 2.088 1.868 - 2TET H21 71 1.934 2.046 1.651 - 2TET H22 72 2.470 1.950 1.447 - 2TET H23 73 2.219 1.822 1.094 - 2TET H24 74 2.228 1.662 1.173 - 2TET H25 75 2.351 1.717 1.068 - 2TET H26 76 2.092 1.800 1.304 - 2TET H27 77 1.995 1.847 1.525 - 2TET H28 78 2.561 1.877 1.657 - 2TET H29 79 2.723 1.988 1.806 - 2TET H30 80 2.662 2.194 1.924 - 2TET H31 81 2.276 2.182 1.743 - 2TET H32 82 2.504 2.348 1.988 - 2TET H33 83 2.207 2.310 1.932 - 2TET H34 84 2.323 2.436 1.756 - 2TET H35 85 2.508 2.464 1.771 - 2TET H36 86 2.394 2.531 1.885 - 2TET H37 87 2.259 1.860 1.853 - 2TET H38 88 2.152 1.896 2.071 - 3TET C45 89 2.292 2.276 2.124 - 3TET O5 90 2.398 2.226 2.173 - 3TET C46 91 2.179 2.293 2.211 - 3TET C47 92 2.047 2.318 2.169 - 3TET C48 93 1.943 2.329 2.261 - 3TET C49 94 1.968 2.339 2.399 - 3TET C50 95 1.858 2.387 2.488 - 3TET C51 96 1.815 2.319 2.609 - 3TET C52 97 1.709 2.376 2.683 - 3TET C53 98 1.638 2.489 2.642 - 3TET O6 99 1.528 2.530 2.712 - 3TET C54 100 1.505 2.676 2.710 - 3TET C55 101 1.686 2.550 2.524 - 3TET C56 102 1.785 2.495 2.448 - 3TET C57 103 1.877 2.197 2.672 - 3TET C58 104 1.914 2.192 2.804 - 3TET C59 105 1.951 2.072 2.872 - 3TET C60 106 1.953 1.951 2.798 - 3TET C61 107 1.930 1.954 2.657 - 3TET C62 108 1.891 2.075 2.597 - 3TET C63 109 1.939 1.822 2.579 - 3TET N3 110 2.043 1.822 2.475 - 3TET C64 111 1.809 1.789 2.505 - 3TET C65 112 2.094 2.315 2.443 - 3TET C66 113 2.196 2.286 2.355 - 3TET H39 114 2.024 2.314 2.063 - 3TET H40 115 1.844 2.338 2.218 - 3TET H41 116 1.676 2.321 2.770 - 3TET H42 117 1.594 2.738 2.728 - 3TET H43 118 1.428 2.717 2.775 - 3TET H44 119 1.474 2.709 2.610 - 3TET H45 120 1.635 2.638 2.485 - 3TET H46 121 1.797 2.553 2.357 - 3TET H47 122 1.908 2.272 2.877 - 3TET H48 123 1.981 2.068 2.977 - 3TET H49 124 1.973 1.852 2.839 - 3TET H50 125 1.869 2.086 2.492 - 3TET H51 126 1.960 1.745 2.653 - 3TET H52 127 2.068 1.910 2.430 - 3TET H53 128 1.806 1.682 2.479 - 3TET H54 129 1.792 1.838 2.410 - 3TET H55 130 1.724 1.814 2.568 - 3TET H56 131 2.121 2.323 2.548 - 3TET H57 132 2.299 2.272 2.387 - 4TET C67 133 2.108 1.712 2.430 - 4TET O7 134 2.092 1.607 2.494 - 4TET C68 135 2.223 1.728 2.342 - 4TET C69 136 2.266 1.857 2.288 - 4TET C70 137 2.382 1.866 2.207 - 4TET C71 138 2.455 1.751 2.168 - 4TET C72 139 2.577 1.750 2.080 - 4TET C73 140 2.689 1.824 2.112 - 4TET C74 141 2.792 1.833 2.017 - 4TET C75 142 2.792 1.754 1.901 - 4TET O8 143 2.892 1.762 1.811 - 4TET C76 144 2.877 1.696 1.681 - 4TET C77 145 2.677 1.674 1.878 - 4TET C78 146 2.568 1.683 1.962 - 4TET C79 147 2.700 1.909 2.238 - 4TET C80 148 2.688 1.843 2.355 - 4TET C81 149 2.707 1.911 2.473 - 4TET C82 150 2.708 2.050 2.469 - 4TET C83 151 2.725 2.124 2.354 - 4TET C84 152 2.721 2.050 2.227 - 4TET C85 153 2.746 2.275 2.357 - 4TET N4 154 2.638 2.344 2.288 - 4TET C86 155 2.883 2.300 2.294 - 4TET C87 156 2.405 1.629 2.206 - 4TET C88 157 2.298 1.618 2.296 - 4TET H58 158 2.214 1.945 2.323 - 4TET H59 159 2.416 1.964 2.174 - 4TET H60 160 2.881 1.892 2.038 - 4TET H61 161 2.791 1.734 1.626 - 4TET H62 162 2.865 1.589 1.698 - 4TET H63 163 2.967 1.715 1.622 - 4TET H64 164 2.664 1.616 1.788 - 4TET H65 165 2.473 1.635 1.944 - 4TET H66 166 2.672 1.736 2.360 - 4TET H67 167 2.704 1.853 2.565 - 4TET H68 168 2.700 2.097 2.567 - 4TET H69 169 2.739 2.096 2.130 - 4TET H70 170 2.749 2.300 2.464 - 4TET H71 171 2.581 2.285 2.227 - 4TET H72 172 2.876 2.295 2.185 - 4TET H73 173 2.955 2.232 2.341 - 4TET H74 174 2.902 2.403 2.325 - 4TET H75 175 2.454 1.536 2.178 - 4TET H76 176 2.273 1.517 2.324 - 5CAP C89 177 2.094 2.301 1.527 - 5CAP O9 178 1.964 2.320 1.583 - 5CAP H77 179 2.084 2.317 1.420 - 5CAP H78 180 2.135 2.199 1.531 - 5CAP H79 181 2.165 2.378 1.560 - 6CAP C90 182 2.441 2.616 2.544 - 6CAP C91 183 2.582 2.650 2.495 - 6CAP C92 184 2.666 2.686 2.612 - 6CAP C93 185 2.575 2.765 2.398 - 6CAP O10 186 2.640 2.530 2.438 - 6CAP C94 187 2.588 2.466 2.328 - 6CAP O11 188 2.508 2.520 2.248 - 6CAP H80 189 2.452 2.527 2.606 - 6CAP H81 190 2.369 2.594 2.465 - 6CAP H82 191 2.400 2.698 2.603 - 6CAP H83 192 2.613 2.755 2.680 - 6CAP H84 193 2.751 2.744 2.576 - 6CAP H85 194 2.698 2.605 2.679 - 6CAP H86 195 2.580 2.859 2.454 - 6CAP H87 196 2.659 2.766 2.328 - 6CAP H88 197 2.481 2.774 2.344 - 4.32324 4.32324 4.32324 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10000.0 - 197 - 1TET C1 1 1.963 2.366 1.714 - 1TET O1 2 2.046 2.355 1.806 - 1TET C2 3 1.823 2.397 1.764 - 1TET C3 4 1.716 2.398 1.667 - 1TET C4 5 1.586 2.425 1.714 - 1TET C5 6 1.556 2.446 1.852 - 1TET C6 7 1.416 2.478 1.898 - 1TET C7 8 1.361 2.441 2.023 - 1TET C8 9 1.228 2.488 2.048 - 1TET C9 10 1.155 2.565 1.957 - 1TET O2 11 1.034 2.609 1.985 - 1TET C10 12 0.942 2.499 2.010 - 1TET C11 13 1.209 2.597 1.841 - 1TET C12 14 1.338 2.554 1.809 - 1TET C13 15 1.431 2.363 2.124 - 1TET C14 16 1.418 2.409 2.259 - 1TET C15 17 1.462 2.333 2.360 - 1TET C16 18 1.534 2.219 2.336 - 1TET C17 19 1.541 2.158 2.211 - 1TET C18 20 1.493 2.234 2.097 - 1TET C19 21 1.616 2.024 2.190 - 1TET N1 22 1.708 2.021 2.079 - 1TET C20 23 1.522 1.907 2.177 - 1TET C21 24 1.662 2.450 1.941 - 1TET C22 25 1.796 2.419 1.901 - 1TET H1 26 1.733 2.399 1.560 - 1TET H2 27 1.508 2.420 1.640 - 1TET H3 28 1.186 2.465 2.145 - 1TET H4 29 0.975 2.407 1.961 - 1TET H5 30 0.846 2.523 1.965 - 1TET H6 31 0.930 2.481 2.118 - 1TET H7 32 1.151 2.667 1.782 - 1TET H8 33 1.374 2.586 1.711 - 1TET H9 34 1.367 2.502 2.284 - 1TET H10 35 1.444 2.359 2.463 - 1TET H11 36 1.581 2.174 2.422 - 1TET H12 37 1.507 2.192 1.997 - 1TET H13 38 1.666 1.995 2.284 - 1TET H14 39 1.679 2.080 2.001 - 1TET H15 40 1.460 1.921 2.089 - 1TET H16 41 1.460 1.892 2.265 - 1TET H17 42 1.585 1.818 2.169 - 1TET H18 43 1.643 2.476 2.045 - 1TET H19 44 1.879 2.432 1.971 - 2TET C23 45 1.840 1.978 2.086 - 2TET O3 46 1.882 1.940 2.194 - 2TET C24 47 1.926 1.978 1.967 - 2TET C25 48 1.890 2.038 1.845 - 2TET C26 49 1.964 2.040 1.728 - 2TET C27 50 2.082 1.972 1.724 - 2TET C28 51 2.157 1.968 1.592 - 2TET C29 52 2.297 1.987 1.570 - 2TET C30 53 2.344 1.969 1.440 - 2TET C31 54 2.269 1.918 1.336 - 2TET O4 55 2.335 1.896 1.216 - 2TET C32 56 2.263 1.831 1.107 - 2TET C33 57 2.142 1.884 1.365 - 2TET C34 58 2.079 1.911 1.490 - 2TET C35 59 2.395 2.035 1.671 - 2TET C36 60 2.518 1.971 1.683 - 2TET C37 61 2.618 2.010 1.765 - 2TET C38 62 2.591 2.119 1.854 - 2TET C39 63 2.469 2.181 1.853 - 2TET C40 64 2.367 2.132 1.771 - 2TET C41 65 2.441 2.295 1.949 - 2TET N2 66 2.323 2.269 2.020 - 2TET C42 67 2.435 2.424 1.860 - 2TET C43 68 2.133 1.922 1.846 - 2TET C44 69 2.059 1.920 1.965 - 2TET H20 70 1.792 2.084 1.851 - 2TET H21 71 1.921 2.078 1.636 - 2TET H22 72 2.448 1.995 1.423 - 2TET H23 73 2.326 1.812 1.019 - 2TET H24 74 2.185 1.901 1.079 - 2TET H25 75 2.211 1.738 1.137 - 2TET H26 76 2.077 1.826 1.300 - 2TET H27 77 1.978 1.880 1.515 - 2TET H28 78 2.546 1.892 1.613 - 2TET H29 79 2.706 1.947 1.764 - 2TET H30 80 2.665 2.151 1.926 - 2TET H31 81 2.266 2.173 1.770 - 2TET H32 82 2.531 2.310 2.011 - 2TET H33 83 2.240 2.315 1.984 - 2TET H34 84 2.337 2.426 1.811 - 2TET H35 85 2.518 2.433 1.790 - 2TET H36 86 2.446 2.509 1.928 - 2TET H37 87 2.230 1.875 1.852 - 2TET H38 88 2.091 1.872 2.058 - 3TET C45 89 2.325 2.229 2.153 - 3TET O5 90 2.428 2.197 2.205 - 3TET C46 91 2.207 2.237 2.233 - 3TET C47 92 2.083 2.254 2.172 - 3TET C48 93 1.967 2.283 2.246 - 3TET C49 94 1.980 2.308 2.382 - 3TET C50 95 1.863 2.363 2.457 - 3TET C51 96 1.820 2.318 2.581 - 3TET C52 97 1.730 2.405 2.648 - 3TET C53 98 1.672 2.511 2.591 - 3TET O6 99 1.571 2.582 2.661 - 3TET C54 100 1.495 2.695 2.604 - 3TET C55 101 1.709 2.551 2.460 - 3TET C56 102 1.810 2.477 2.395 - 3TET C57 103 1.856 2.187 2.651 - 3TET C58 104 1.884 2.193 2.787 - 3TET C59 105 1.914 2.079 2.855 - 3TET C60 106 1.914 1.954 2.787 - 3TET C61 107 1.878 1.944 2.652 - 3TET C62 108 1.859 2.059 2.583 - 3TET C63 109 1.885 1.809 2.586 - 3TET N3 110 1.998 1.802 2.491 - 3TET C64 111 1.760 1.782 2.516 - 3TET C65 112 2.101 2.282 2.448 - 3TET C66 113 2.213 2.248 2.372 - 3TET H39 114 2.080 2.257 2.063 - 3TET H40 115 1.873 2.301 2.194 - 3TET H41 116 1.687 2.365 2.740 - 3TET H42 117 1.551 2.779 2.560 - 3TET H43 118 1.437 2.734 2.687 - 3TET H44 119 1.425 2.662 2.527 - 3TET H45 120 1.663 2.636 2.412 - 3TET H46 121 1.843 2.518 2.300 - 3TET H47 122 1.888 2.289 2.839 - 3TET H48 123 1.942 2.080 2.960 - 3TET H49 124 1.944 1.864 2.840 - 3TET H50 125 1.840 2.064 2.477 - 3TET H51 126 1.907 1.738 2.665 - 3TET H52 127 2.044 1.888 2.461 - 3TET H53 128 1.755 1.817 2.412 - 3TET H54 129 1.680 1.836 2.568 - 3TET H55 130 1.738 1.676 2.500 - 3TET H56 131 2.110 2.293 2.556 - 3TET H57 132 2.309 2.234 2.422 - 4TET C67 133 2.057 1.684 2.436 - 4TET O7 134 2.010 1.577 2.464 - 4TET C68 135 2.180 1.702 2.353 - 4TET C69 136 2.236 1.826 2.311 - 4TET C70 137 2.353 1.838 2.239 - 4TET C71 138 2.420 1.723 2.198 - 4TET C72 139 2.548 1.728 2.120 - 4TET C73 140 2.656 1.817 2.141 - 4TET C74 141 2.764 1.823 2.052 - 4TET C75 142 2.768 1.743 1.939 - 4TET O8 143 2.863 1.760 1.838 - 4TET C76 144 2.997 1.748 1.888 - 4TET C77 145 2.659 1.663 1.915 - 4TET C78 146 2.556 1.648 2.009 - 4TET C79 147 2.663 1.897 2.266 - 4TET C80 148 2.637 1.838 2.388 - 4TET C81 149 2.666 1.911 2.507 - 4TET C82 150 2.702 2.043 2.501 - 4TET C83 151 2.718 2.110 2.375 - 4TET C84 152 2.695 2.032 2.263 - 4TET C85 153 2.762 2.255 2.372 - 4TET N4 154 2.676 2.324 2.281 - 4TET C86 155 2.907 2.277 2.340 - 4TET C87 156 2.363 1.595 2.228 - 4TET C88 157 2.249 1.589 2.308 - 4TET H58 158 2.198 1.923 2.343 - 4TET H59 159 2.390 1.938 2.218 - 4TET H60 160 2.845 1.892 2.074 - 4TET H61 161 3.068 1.744 1.805 - 4TET H62 162 3.007 1.657 1.948 - 4TET H63 163 3.017 1.833 1.954 - 4TET H64 164 2.654 1.607 1.822 - 4TET H65 165 2.485 1.568 1.987 - 4TET H66 166 2.620 1.731 2.395 - 4TET H67 167 2.659 1.871 2.607 - 4TET H68 168 2.721 2.102 2.590 - 4TET H69 169 2.712 2.080 2.167 - 4TET H70 170 2.740 2.290 2.473 - 4TET H71 171 2.592 2.275 2.249 - 4TET H72 172 2.936 2.383 2.342 - 4TET H73 173 2.927 2.239 2.240 - 4TET H74 174 2.971 2.223 2.410 - 4TET H75 175 2.414 1.507 2.191 - 4TET H76 176 2.213 1.491 2.337 - 5CAP C89 177 2.130 2.351 1.551 - 5CAP O9 178 1.992 2.347 1.585 - 5CAP H77 179 2.196 2.410 1.615 - 5CAP H78 180 2.132 2.390 1.449 - 5CAP H79 181 2.164 2.248 1.548 - 6CAP C90 182 2.708 2.768 2.304 - 6CAP C91 183 2.702 2.665 2.420 - 6CAP C92 184 2.574 2.670 2.497 - 6CAP C93 185 2.817 2.701 2.521 - 6CAP O10 186 2.737 2.535 2.384 - 6CAP C94 187 2.650 2.458 2.306 - 6CAP O11 188 2.558 2.500 2.239 - 6CAP H80 189 2.704 2.872 2.337 - 6CAP H81 190 2.624 2.754 2.236 - 6CAP H82 191 2.802 2.755 2.250 - 6CAP H83 192 2.492 2.710 2.436 - 6CAP H84 193 2.586 2.739 2.580 - 6CAP H85 194 2.542 2.575 2.540 - 6CAP H86 195 2.831 2.809 2.525 - 6CAP H87 196 2.791 2.661 2.619 - 6CAP H88 197 2.910 2.651 2.489 - 4.32506 4.32506 4.32506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10200.0 - 197 - 1TET C1 1 1.730 2.371 1.405 - 1TET O1 2 1.824 2.397 1.475 - 1TET C2 3 1.601 2.413 1.466 - 1TET C3 4 1.486 2.342 1.445 - 1TET C4 5 1.364 2.372 1.506 - 1TET C5 6 1.362 2.475 1.610 - 1TET C6 7 1.236 2.507 1.672 - 1TET C7 8 1.224 2.549 1.809 - 1TET C8 9 1.104 2.602 1.853 - 1TET C9 10 0.991 2.611 1.767 - 1TET O2 11 0.877 2.661 1.819 - 1TET C10 12 0.795 2.556 1.875 - 1TET C11 13 0.998 2.563 1.635 - 1TET C12 14 1.120 2.516 1.591 - 1TET C13 15 1.332 2.529 1.914 - 1TET C14 16 1.366 2.637 1.999 - 1TET C15 17 1.458 2.620 2.106 - 1TET C16 18 1.516 2.497 2.122 - 1TET C17 19 1.479 2.383 2.045 - 1TET C18 20 1.389 2.401 1.942 - 1TET C19 21 1.532 2.245 2.084 - 1TET N1 22 1.625 2.202 1.976 - 1TET C20 23 1.416 2.147 2.094 - 1TET C21 24 1.480 2.541 1.637 - 1TET C22 25 1.600 2.508 1.570 - 1TET H1 26 1.490 2.259 1.375 - 1TET H2 27 1.278 2.308 1.487 - 1TET H3 28 1.099 2.623 1.960 - 1TET H4 29 0.786 2.470 1.807 - 1TET H5 30 0.693 2.596 1.886 - 1TET H6 31 0.837 2.525 1.971 - 1TET H7 32 0.916 2.558 1.563 - 1TET H8 33 1.123 2.484 1.488 - 1TET H9 34 1.320 2.735 1.983 - 1TET H10 35 1.471 2.705 2.171 - 1TET H11 36 1.589 2.496 2.202 - 1TET H12 37 1.356 2.317 1.879 - 1TET H13 38 1.585 2.247 2.180 - 1TET H14 39 1.606 2.233 1.881 - 1TET H15 40 1.450 2.047 2.122 - 1TET H16 41 1.376 2.135 1.993 - 1TET H17 42 1.344 2.193 2.162 - 1TET H18 43 1.481 2.617 1.714 - 1TET H19 44 1.682 2.572 1.600 - 2TET C23 45 1.721 2.105 1.991 - 2TET O3 46 1.730 2.047 2.096 - 2TET C24 47 1.810 2.065 1.880 - 2TET C25 48 1.813 2.141 1.761 - 2TET C26 49 1.899 2.106 1.659 - 2TET C27 50 1.983 1.994 1.670 - 2TET C28 51 2.057 1.947 1.555 - 2TET C29 52 2.190 1.894 1.556 - 2TET C30 53 2.246 1.855 1.432 - 2TET C31 54 2.175 1.847 1.314 - 2TET O4 55 2.242 1.810 1.195 - 2TET C32 56 2.165 1.741 1.097 - 2TET C33 57 2.042 1.888 1.313 - 2TET C34 58 1.986 1.942 1.432 - 2TET C35 59 2.277 1.903 1.671 - 2TET C36 60 2.358 1.792 1.699 - 2TET C37 61 2.455 1.799 1.796 - 2TET C38 62 2.480 1.915 1.868 - 2TET C39 63 2.404 2.027 1.844 - 2TET C40 64 2.300 2.018 1.745 - 2TET C41 65 2.440 2.154 1.917 - 2TET N2 66 2.338 2.188 2.009 - 2TET C42 67 2.459 2.282 1.835 - 2TET C43 68 1.978 1.917 1.790 - 2TET C44 69 1.888 1.949 1.892 - 2TET H20 70 1.737 2.216 1.741 - 2TET H21 71 1.889 2.161 1.566 - 2TET H22 72 2.345 1.813 1.414 - 2TET H23 73 2.143 1.820 1.024 - 2TET H24 74 2.073 1.698 1.136 - 2TET H25 75 2.215 1.664 1.038 - 2TET H26 76 1.985 1.903 1.222 - 2TET H27 77 1.890 1.989 1.414 - 2TET H28 78 2.338 1.702 1.641 - 2TET H29 79 2.517 1.713 1.820 - 2TET H30 80 2.570 1.925 1.930 - 2TET H31 81 2.242 2.107 1.723 - 2TET H32 82 2.535 2.136 1.967 - 2TET H33 83 2.240 2.183 1.982 - 2TET H34 84 2.502 2.363 1.895 - 2TET H35 85 2.373 2.318 1.780 - 2TET H36 86 2.539 2.257 1.765 - 2TET H37 87 2.042 1.830 1.795 - 2TET H38 88 1.888 1.888 1.981 - 3TET C45 89 2.355 2.225 2.145 - 3TET O5 90 2.465 2.232 2.193 - 3TET C46 91 2.241 2.235 2.233 - 3TET C47 92 2.117 2.178 2.206 - 3TET C48 93 2.003 2.207 2.283 - 3TET C49 94 2.015 2.292 2.396 - 3TET C50 95 1.893 2.320 2.481 - 3TET C51 96 1.889 2.321 2.625 - 3TET C52 97 1.771 2.343 2.692 - 3TET C53 98 1.660 2.385 2.619 - 3TET O6 99 1.534 2.412 2.668 - 3TET C54 100 1.502 2.376 2.807 - 3TET C55 101 1.659 2.392 2.481 - 3TET C56 102 1.777 2.356 2.414 - 3TET C57 103 2.005 2.279 2.709 - 3TET C58 104 2.033 2.358 2.823 - 3TET C59 105 2.135 2.322 2.912 - 3TET C60 106 2.195 2.194 2.901 - 3TET C61 107 2.168 2.116 2.785 - 3TET C62 108 2.072 2.160 2.698 - 3TET C63 109 2.222 1.971 2.781 - 3TET N3 110 2.319 1.949 2.669 - 3TET C64 111 2.109 1.870 2.787 - 3TET C65 112 2.142 2.334 2.432 - 3TET C66 113 2.248 2.314 2.347 - 3TET H39 114 2.107 2.111 2.121 - 3TET H40 115 1.907 2.173 2.248 - 3TET H41 116 1.762 2.337 2.800 - 3TET H42 117 1.533 2.274 2.831 - 3TET H43 118 1.394 2.374 2.823 - 3TET H44 119 1.551 2.451 2.870 - 3TET H45 120 1.569 2.418 2.425 - 3TET H46 121 1.777 2.355 2.304 - 3TET H47 122 1.979 2.451 2.839 - 3TET H48 123 2.158 2.385 2.998 - 3TET H49 124 2.271 2.163 2.974 - 3TET H50 125 2.051 2.086 2.622 - 3TET H51 126 2.284 1.960 2.870 - 3TET H52 127 2.364 2.030 2.625 - 3TET H53 128 2.142 1.765 2.794 - 3TET H54 129 2.040 1.888 2.705 - 3TET H55 130 2.056 1.885 2.882 - 3TET H56 131 2.165 2.405 2.512 - 3TET H57 132 2.347 2.357 2.364 - 4TET C67 133 2.396 1.835 2.643 - 4TET O7 134 2.394 1.746 2.723 - 4TET C68 135 2.478 1.831 2.522 - 4TET C69 136 2.442 1.899 2.405 - 4TET C70 137 2.530 1.896 2.297 - 4TET C71 138 2.654 1.836 2.303 - 4TET C72 139 2.752 1.844 2.188 - 4TET C73 140 2.866 1.925 2.194 - 4TET C74 141 2.965 1.926 2.095 - 4TET C75 142 2.953 1.835 1.988 - 4TET O8 143 3.050 1.835 1.880 - 4TET C76 144 3.004 1.815 1.747 - 4TET C77 145 2.830 1.765 1.980 - 4TET C78 146 2.730 1.769 2.074 - 4TET C79 147 2.888 2.034 2.295 - 4TET C80 148 2.988 2.021 2.390 - 4TET C81 149 3.014 2.125 2.482 - 4TET C82 150 2.929 2.236 2.470 - 4TET C83 151 2.823 2.250 2.382 - 4TET C84 152 2.803 2.148 2.292 - 4TET C85 153 2.726 2.362 2.399 - 4TET N4 154 2.597 2.307 2.436 - 4TET C86 155 2.699 2.444 2.265 - 4TET C87 156 2.696 1.784 2.427 - 4TET C88 157 2.604 1.771 2.536 - 4TET H58 158 2.344 1.947 2.398 - 4TET H59 159 2.500 1.959 2.212 - 4TET H60 160 3.052 1.990 2.102 - 4TET H61 161 2.979 1.711 1.720 - 4TET H62 162 3.074 1.852 1.672 - 4TET H63 163 2.909 1.868 1.732 - 4TET H64 164 2.813 1.692 1.901 - 4TET H65 165 2.659 1.688 2.070 - 4TET H66 166 3.050 1.932 2.392 - 4TET H67 167 3.099 2.125 2.549 - 4TET H68 168 2.946 2.315 2.544 - 4TET H69 169 2.722 2.156 2.220 - 4TET H70 170 2.759 2.431 2.476 - 4TET H71 171 2.536 2.257 2.371 - 4TET H72 172 2.627 2.523 2.285 - 4TET H73 173 2.667 2.379 2.184 - 4TET H74 174 2.795 2.491 2.240 - 4TET H75 175 2.792 1.738 2.441 - 4TET H76 176 2.628 1.727 2.632 - 5CAP C89 177 1.868 2.270 1.252 - 5CAP O9 178 1.735 2.310 1.286 - 5CAP H77 179 1.865 2.200 1.168 - 5CAP H78 180 1.928 2.221 1.331 - 5CAP H79 181 1.921 2.359 1.219 - 6CAP C90 182 2.543 2.260 2.870 - 6CAP C91 183 2.665 2.229 2.788 - 6CAP C92 184 2.690 2.078 2.794 - 6CAP C93 185 2.782 2.289 2.868 - 6CAP O10 186 2.668 2.295 2.657 - 6CAP C94 187 2.575 2.255 2.566 - 6CAP O11 188 2.480 2.188 2.579 - 6CAP H80 189 2.519 2.364 2.845 - 6CAP H81 190 2.573 2.249 2.974 - 6CAP H82 191 2.460 2.193 2.845 - 6CAP H83 192 2.711 2.039 2.894 - 6CAP H84 193 2.771 2.049 2.725 - 6CAP H85 194 2.600 2.027 2.759 - 6CAP H86 195 2.772 2.397 2.875 - 6CAP H87 196 2.789 2.255 2.972 - 6CAP H88 197 2.874 2.264 2.815 - 4.32173 4.32173 4.32173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10400.0 - 197 - 1TET C1 1 1.909 2.328 1.679 - 1TET O1 2 2.005 2.327 1.760 - 1TET C2 3 1.775 2.337 1.734 - 1TET C3 4 1.668 2.276 1.670 - 1TET C4 5 1.537 2.278 1.727 - 1TET C5 6 1.504 2.362 1.835 - 1TET C6 7 1.366 2.385 1.872 - 1TET C7 8 1.316 2.364 2.000 - 1TET C8 9 1.180 2.391 2.026 - 1TET C9 10 1.100 2.440 1.921 - 1TET O2 11 0.972 2.481 1.960 - 1TET C10 12 0.917 2.594 1.889 - 1TET C11 13 1.152 2.463 1.793 - 1TET C12 14 1.284 2.434 1.771 - 1TET C13 15 1.398 2.330 2.118 - 1TET C14 16 1.380 2.389 2.242 - 1TET C15 17 1.457 2.350 2.356 - 1TET C16 18 1.555 2.253 2.343 - 1TET C17 19 1.575 2.188 2.219 - 1TET C18 20 1.495 2.230 2.106 - 1TET C19 21 1.678 2.076 2.207 - 1TET N1 22 1.759 2.074 2.083 - 1TET C20 23 1.610 1.939 2.235 - 1TET C21 24 1.611 2.429 1.895 - 1TET C22 25 1.746 2.410 1.854 - 1TET H1 26 1.689 2.222 1.578 - 1TET H2 27 1.460 2.213 1.684 - 1TET H3 28 1.135 2.381 2.125 - 1TET H4 29 0.847 2.650 1.952 - 1TET H5 30 0.862 2.560 1.802 - 1TET H6 31 0.999 2.661 1.861 - 1TET H7 32 1.103 2.511 1.710 - 1TET H8 33 1.327 2.465 1.676 - 1TET H9 34 1.310 2.471 2.245 - 1TET H10 35 1.449 2.405 2.448 - 1TET H11 36 1.626 2.227 2.420 - 1TET H12 37 1.497 2.177 2.012 - 1TET H13 38 1.744 2.085 2.294 - 1TET H14 39 1.717 2.102 1.995 - 1TET H15 40 1.532 1.918 2.160 - 1TET H16 41 1.564 1.944 2.334 - 1TET H17 42 1.683 1.859 2.225 - 1TET H18 43 1.598 2.489 1.985 - 1TET H19 44 1.824 2.457 1.912 - 2TET C23 45 1.888 2.014 2.075 - 2TET O3 46 1.942 1.968 2.179 - 2TET C24 47 1.956 1.985 1.944 - 2TET C25 48 1.892 2.012 1.820 - 2TET C26 49 1.958 1.990 1.702 - 2TET C27 50 2.090 1.937 1.701 - 2TET C28 51 2.163 1.926 1.569 - 2TET C29 52 2.296 1.962 1.546 - 2TET C30 53 2.353 1.941 1.418 - 2TET C31 54 2.279 1.888 1.311 - 2TET O4 55 2.340 1.866 1.190 - 2TET C32 56 2.283 1.767 1.104 - 2TET C33 57 2.145 1.861 1.335 - 2TET C34 58 2.087 1.884 1.457 - 2TET C35 59 2.387 2.020 1.652 - 2TET C36 60 2.523 1.977 1.659 - 2TET C37 61 2.613 2.035 1.744 - 2TET C38 62 2.578 2.141 1.833 - 2TET C39 63 2.442 2.188 1.820 - 2TET C40 64 2.348 2.125 1.739 - 2TET C41 65 2.417 2.317 1.892 - 2TET N2 66 2.299 2.312 1.973 - 2TET C42 67 2.398 2.422 1.780 - 2TET C43 68 2.151 1.898 1.827 - 2TET C44 69 2.087 1.930 1.946 - 2TET H20 70 1.790 2.049 1.816 - 2TET H21 71 1.904 2.021 1.613 - 2TET H22 72 2.457 1.965 1.404 - 2TET H23 73 2.277 1.670 1.152 - 2TET H24 74 2.349 1.765 1.016 - 2TET H25 75 2.181 1.797 1.076 - 2TET H26 76 2.075 1.819 1.264 - 2TET H27 77 1.987 1.846 1.480 - 2TET H28 78 2.560 1.893 1.602 - 2TET H29 79 2.715 2.000 1.744 - 2TET H30 80 2.648 2.183 1.903 - 2TET H31 81 2.246 2.161 1.735 - 2TET H32 82 2.503 2.343 1.955 - 2TET H33 83 2.210 2.317 1.924 - 2TET H34 84 2.367 2.517 1.824 - 2TET H35 85 2.319 2.394 1.711 - 2TET H36 86 2.491 2.426 1.723 - 2TET H37 87 2.251 1.856 1.838 - 2TET H38 88 2.138 1.910 2.039 - 3TET C45 89 2.299 2.285 2.111 - 3TET O5 90 2.410 2.261 2.158 - 3TET C46 91 2.183 2.321 2.197 - 3TET C47 92 2.054 2.326 2.138 - 3TET C48 93 1.944 2.367 2.207 - 3TET C49 94 1.953 2.395 2.347 - 3TET C50 95 1.839 2.450 2.429 - 3TET C51 96 1.802 2.416 2.560 - 3TET C52 97 1.693 2.480 2.623 - 3TET C53 98 1.613 2.573 2.563 - 3TET O6 99 1.507 2.620 2.636 - 3TET C54 100 1.455 2.741 2.587 - 3TET C55 101 1.650 2.609 2.426 - 3TET C56 102 1.764 2.551 2.366 - 3TET C57 103 1.868 2.312 2.650 - 3TET C58 104 1.904 2.340 2.783 - 3TET C59 105 1.958 2.237 2.858 - 3TET C60 106 1.974 2.105 2.809 - 3TET C61 107 1.956 2.086 2.674 - 3TET C62 108 1.896 2.186 2.594 - 3TET C63 109 1.989 1.956 2.609 - 3TET N3 110 2.103 1.977 2.519 - 3TET C64 111 1.878 1.887 2.533 - 3TET C65 112 2.080 2.376 2.413 - 3TET C66 113 2.186 2.335 2.336 - 3TET H39 114 2.050 2.299 2.033 - 3TET H40 115 1.843 2.370 2.165 - 3TET H41 116 1.663 2.456 2.723 - 3TET H42 117 1.531 2.820 2.589 - 3TET H43 118 1.372 2.778 2.648 - 3TET H44 119 1.416 2.729 2.485 - 3TET H45 120 1.588 2.679 2.372 - 3TET H46 121 1.799 2.587 2.271 - 3TET H47 122 1.885 2.438 2.826 - 3TET H48 123 1.991 2.261 2.958 - 3TET H49 124 2.009 2.029 2.879 - 3TET H50 125 1.866 2.164 2.492 - 3TET H51 126 2.027 1.883 2.682 - 3TET H52 127 2.086 2.004 2.422 - 3TET H53 128 1.910 1.787 2.503 - 3TET H54 129 1.857 1.944 2.441 - 3TET H55 130 1.788 1.891 2.595 - 3TET H56 131 2.095 2.396 2.518 - 3TET H57 132 2.279 2.313 2.388 - 4TET C67 133 2.235 1.933 2.544 - 4TET O7 134 2.261 1.885 2.653 - 4TET C68 135 2.323 1.918 2.427 - 4TET C69 136 2.282 1.944 2.294 - 4TET C70 137 2.372 1.910 2.187 - 4TET C71 138 2.499 1.866 2.211 - 4TET C72 139 2.590 1.833 2.105 - 4TET C73 140 2.726 1.878 2.105 - 4TET C74 141 2.808 1.831 1.997 - 4TET C75 142 2.760 1.746 1.895 - 4TET O8 143 2.851 1.731 1.797 - 4TET C76 144 2.830 1.619 1.712 - 4TET C77 145 2.628 1.709 1.902 - 4TET C78 146 2.544 1.742 2.009 - 4TET C79 147 2.777 1.969 2.209 - 4TET C80 148 2.889 1.934 2.281 - 4TET C81 149 2.943 2.028 2.371 - 4TET C82 150 2.889 2.150 2.388 - 4TET C83 151 2.779 2.192 2.310 - 4TET C84 152 2.723 2.100 2.218 - 4TET C85 153 2.742 2.336 2.322 - 4TET N4 154 2.602 2.345 2.366 - 4TET C86 155 2.747 2.405 2.184 - 4TET C87 156 2.531 1.833 2.345 - 4TET C88 157 2.448 1.858 2.452 - 4TET H58 158 2.182 1.978 2.270 - 4TET H59 159 2.342 1.934 2.086 - 4TET H60 160 2.907 1.875 1.997 - 4TET H61 161 2.788 1.537 1.772 - 4TET H62 162 2.927 1.593 1.669 - 4TET H63 163 2.763 1.645 1.630 - 4TET H64 164 2.585 1.646 1.825 - 4TET H65 165 2.439 1.714 2.010 - 4TET H66 166 2.939 1.838 2.261 - 4TET H67 167 3.035 2.005 2.426 - 4TET H68 168 2.936 2.216 2.461 - 4TET H69 169 2.642 2.131 2.154 - 4TET H70 170 2.812 2.387 2.388 - 4TET H71 171 2.522 2.315 2.310 - 4TET H72 172 2.665 2.380 2.116 - 4TET H73 173 2.835 2.362 2.136 - 4TET H74 174 2.746 2.512 2.203 - 4TET H75 175 2.622 1.784 2.377 - 4TET H76 176 2.483 1.830 2.551 - 5CAP C89 177 2.053 2.305 1.495 - 5CAP O9 178 1.919 2.300 1.546 - 5CAP H77 179 2.050 2.324 1.388 - 5CAP H78 180 2.104 2.210 1.507 - 5CAP H79 181 2.107 2.384 1.550 - 6CAP C90 182 2.775 2.238 2.779 - 6CAP C91 183 2.640 2.282 2.724 - 6CAP C92 184 2.576 2.387 2.809 - 6CAP C93 185 2.545 2.169 2.738 - 6CAP O10 186 2.671 2.323 2.593 - 6CAP C94 187 2.574 2.339 2.500 - 6CAP O11 188 2.460 2.366 2.524 - 6CAP H80 189 2.776 2.213 2.885 - 6CAP H81 190 2.842 2.322 2.763 - 6CAP H82 191 2.815 2.156 2.721 - 6CAP H83 192 2.645 2.472 2.812 - 6CAP H84 193 2.553 2.345 2.907 - 6CAP H85 194 2.485 2.423 2.761 - 6CAP H86 195 2.540 2.140 2.842 - 6CAP H87 196 2.445 2.198 2.705 - 6CAP H88 197 2.582 2.084 2.678 - 4.33095 4.33095 4.33095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10600.0 - 197 - 1TET C1 1 1.970 2.359 1.730 - 1TET O1 2 2.050 2.380 1.823 - 1TET C2 3 1.829 2.365 1.765 - 1TET C3 4 1.736 2.309 1.676 - 1TET C4 5 1.602 2.310 1.706 - 1TET C5 6 1.551 2.376 1.823 - 1TET C6 7 1.401 2.389 1.844 - 1TET C7 8 1.334 2.386 1.972 - 1TET C8 9 1.199 2.424 1.976 - 1TET C9 10 1.129 2.464 1.862 - 1TET O2 11 0.996 2.489 1.880 - 1TET C10 12 0.908 2.469 1.767 - 1TET C11 13 1.197 2.461 1.741 - 1TET C12 14 1.329 2.421 1.731 - 1TET C13 15 1.405 2.358 2.097 - 1TET C14 16 1.398 2.442 2.210 - 1TET C15 17 1.471 2.414 2.327 - 1TET C16 18 1.553 2.297 2.340 - 1TET C17 19 1.560 2.212 2.230 - 1TET C18 20 1.486 2.246 2.112 - 1TET C19 21 1.642 2.084 2.240 - 1TET N1 22 1.722 2.072 2.119 - 1TET C20 23 1.555 1.958 2.261 - 1TET C21 24 1.644 2.441 1.909 - 1TET C22 25 1.775 2.434 1.876 - 1TET H1 26 1.762 2.267 1.578 - 1TET H2 27 1.532 2.279 1.630 - 1TET H3 28 1.137 2.412 2.064 - 1TET H4 29 0.915 2.373 1.716 - 1TET H5 30 0.915 2.553 1.696 - 1TET H6 31 0.803 2.483 1.795 - 1TET H7 32 1.140 2.485 1.652 - 1TET H8 33 1.385 2.436 1.640 - 1TET H9 34 1.345 2.536 2.209 - 1TET H10 35 1.476 2.479 2.414 - 1TET H11 36 1.610 2.276 2.430 - 1TET H12 37 1.489 2.180 2.026 - 1TET H13 38 1.707 2.099 2.327 - 1TET H14 39 1.682 2.091 2.028 - 1TET H15 40 1.489 1.978 2.345 - 1TET H16 41 1.623 1.874 2.285 - 1TET H17 42 1.496 1.936 2.172 - 1TET H18 43 1.611 2.496 1.997 - 1TET H19 44 1.844 2.492 1.936 - 2TET C23 45 1.857 2.024 2.119 - 2TET O3 46 1.908 1.996 2.226 - 2TET C24 47 1.924 2.004 1.987 - 2TET C25 48 1.868 2.037 1.861 - 2TET C26 49 1.945 2.024 1.746 - 2TET C27 50 2.072 1.963 1.745 - 2TET C28 51 2.143 1.942 1.621 - 2TET C29 52 2.282 1.967 1.593 - 2TET C30 53 2.330 1.952 1.464 - 2TET C31 54 2.254 1.905 1.356 - 2TET O4 55 2.319 1.887 1.234 - 2TET C32 56 2.251 1.808 1.133 - 2TET C33 57 2.122 1.874 1.385 - 2TET C34 58 2.070 1.889 1.509 - 2TET C35 59 2.390 2.025 1.688 - 2TET C36 60 2.522 1.972 1.697 - 2TET C37 61 2.615 2.019 1.786 - 2TET C38 62 2.583 2.121 1.871 - 2TET C39 63 2.455 2.183 1.863 - 2TET C40 64 2.358 2.129 1.778 - 2TET C41 65 2.437 2.309 1.941 - 2TET N2 66 2.315 2.299 2.027 - 2TET C42 67 2.434 2.437 1.859 - 2TET C43 68 2.129 1.928 1.870 - 2TET C44 69 2.055 1.952 1.987 - 2TET H20 70 1.776 2.095 1.859 - 2TET H21 71 1.905 2.066 1.654 - 2TET H22 72 2.433 1.976 1.437 - 2TET H23 73 2.238 1.713 1.186 - 2TET H24 74 2.311 1.799 1.041 - 2TET H25 75 2.150 1.843 1.108 - 2TET H26 76 2.059 1.828 1.311 - 2TET H27 77 1.964 1.869 1.521 - 2TET H28 78 2.545 1.884 1.638 - 2TET H29 79 2.715 1.977 1.796 - 2TET H30 80 2.667 2.156 1.929 - 2TET H31 81 2.261 2.179 1.769 - 2TET H32 82 2.523 2.316 2.008 - 2TET H33 83 2.225 2.319 1.986 - 2TET H34 84 2.518 2.445 1.789 - 2TET H35 85 2.429 2.522 1.927 - 2TET H36 86 2.348 2.434 1.793 - 2TET H37 87 2.233 1.900 1.883 - 2TET H38 88 2.100 1.927 2.083 - 3TET C45 89 2.314 2.259 2.160 - 3TET O5 90 2.415 2.207 2.206 - 3TET C46 91 2.202 2.283 2.252 - 3TET C47 92 2.075 2.291 2.199 - 3TET C48 93 1.964 2.325 2.278 - 3TET C49 94 1.985 2.356 2.414 - 3TET C50 95 1.884 2.400 2.506 - 3TET C51 96 1.843 2.335 2.624 - 3TET C52 97 1.744 2.401 2.708 - 3TET C53 98 1.690 2.524 2.678 - 3TET O6 99 1.598 2.582 2.755 - 3TET C54 100 1.604 2.721 2.782 - 3TET C55 101 1.716 2.581 2.552 - 3TET C56 102 1.814 2.521 2.470 - 3TET C57 103 1.895 2.201 2.677 - 3TET C58 104 1.929 2.184 2.812 - 3TET C59 105 1.961 2.062 2.862 - 3TET C60 106 1.961 1.950 2.781 - 3TET C61 107 1.929 1.959 2.643 - 3TET C62 108 1.901 2.084 2.595 - 3TET C63 109 1.925 1.839 2.556 - 3TET N3 110 2.026 1.839 2.457 - 3TET C64 111 1.790 1.809 2.502 - 3TET C65 112 2.112 2.346 2.462 - 3TET C66 113 2.224 2.314 2.384 - 3TET H39 114 2.055 2.269 2.094 - 3TET H40 115 1.865 2.328 2.234 - 3TET H41 116 1.717 2.353 2.802 - 3TET H42 117 1.534 2.764 2.709 - 3TET H43 118 1.706 2.759 2.768 - 3TET H44 119 1.566 2.745 2.881 - 3TET H45 120 1.665 2.672 2.520 - 3TET H46 121 1.834 2.569 2.374 - 3TET H47 122 1.922 2.269 2.878 - 3TET H48 123 1.982 2.052 2.969 - 3TET H49 124 1.992 1.856 2.824 - 3TET H50 125 1.872 2.099 2.492 - 3TET H51 126 1.941 1.753 2.621 - 3TET H52 127 2.034 1.919 2.393 - 3TET H53 128 1.723 1.770 2.579 - 3TET H54 129 1.793 1.733 2.424 - 3TET H55 130 1.750 1.902 2.463 - 3TET H56 131 2.131 2.380 2.563 - 3TET H57 132 2.323 2.320 2.427 - 4TET C67 133 2.098 1.728 2.416 - 4TET O7 134 2.079 1.615 2.465 - 4TET C68 135 2.207 1.748 2.316 - 4TET C69 136 2.265 1.877 2.286 - 4TET C70 137 2.379 1.876 2.198 - 4TET C71 138 2.431 1.760 2.139 - 4TET C72 139 2.555 1.757 2.064 - 4TET C73 140 2.675 1.827 2.110 - 4TET C74 141 2.793 1.810 2.035 - 4TET C75 142 2.798 1.744 1.911 - 4TET O8 143 2.919 1.743 1.844 - 4TET C76 144 2.909 1.713 1.706 - 4TET C77 145 2.685 1.683 1.861 - 4TET C78 146 2.570 1.686 1.945 - 4TET C79 147 2.679 1.899 2.232 - 4TET C80 148 2.647 1.833 2.354 - 4TET C81 149 2.662 1.905 2.478 - 4TET C82 150 2.715 2.032 2.478 - 4TET C83 151 2.744 2.101 2.358 - 4TET C84 152 2.729 2.029 2.239 - 4TET C85 153 2.771 2.250 2.363 - 4TET N4 154 2.652 2.322 2.312 - 4TET C86 155 2.897 2.289 2.278 - 4TET C87 156 2.359 1.642 2.155 - 4TET C88 157 2.255 1.635 2.249 - 4TET H58 158 2.226 1.971 2.324 - 4TET H59 159 2.428 1.969 2.170 - 4TET H60 160 2.886 1.850 2.075 - 4TET H61 161 3.003 1.732 1.654 - 4TET H62 162 2.826 1.766 1.657 - 4TET H63 163 2.888 1.606 1.694 - 4TET H64 164 2.688 1.629 1.766 - 4TET H65 165 2.477 1.644 1.907 - 4TET H66 166 2.614 1.730 2.359 - 4TET H67 167 2.637 1.853 2.569 - 4TET H68 168 2.725 2.078 2.577 - 4TET H69 169 2.751 2.078 2.145 - 4TET H70 170 2.777 2.281 2.467 - 4TET H71 171 2.588 2.262 2.259 - 4TET H72 172 2.992 2.250 2.317 - 4TET H73 173 2.902 2.398 2.275 - 4TET H74 174 2.878 2.248 2.178 - 4TET H75 175 2.385 1.552 2.099 - 4TET H76 176 2.206 1.539 2.258 - 5CAP C89 177 2.136 2.336 1.545 - 5CAP O9 178 2.002 2.338 1.596 - 5CAP H77 179 2.201 2.407 1.599 - 5CAP H78 180 2.129 2.364 1.440 - 5CAP H79 181 2.177 2.236 1.551 - 6CAP C90 182 2.596 2.730 2.445 - 6CAP C91 183 2.643 2.611 2.524 - 6CAP C92 184 2.541 2.550 2.625 - 6CAP C93 185 2.768 2.662 2.609 - 6CAP O10 186 2.694 2.506 2.442 - 6CAP C94 187 2.614 2.448 2.349 - 6CAP O11 188 2.522 2.500 2.286 - 6CAP H80 189 2.611 2.824 2.498 - 6CAP H81 190 2.490 2.721 2.420 - 6CAP H82 191 2.651 2.738 2.351 - 6CAP H83 192 2.450 2.513 2.579 - 6CAP H84 193 2.513 2.629 2.696 - 6CAP H85 194 2.591 2.466 2.675 - 6CAP H86 195 2.734 2.747 2.671 - 6CAP H87 196 2.803 2.578 2.671 - 6CAP H88 197 2.853 2.692 2.548 - 4.32892 4.32892 4.32892 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 11000.0 - 197 - 1TET C1 1 1.807 2.518 1.654 - 1TET O1 2 1.878 2.579 1.735 - 1TET C2 3 1.672 2.468 1.697 - 1TET C3 4 1.619 2.360 1.628 - 1TET C4 5 1.491 2.310 1.673 - 1TET C5 6 1.421 2.371 1.773 - 1TET C6 7 1.293 2.316 1.817 - 1TET C7 8 1.263 2.296 1.950 - 1TET C8 9 1.133 2.254 1.988 - 1TET C9 10 1.037 2.220 1.888 - 1TET O2 11 0.913 2.174 1.917 - 1TET C10 12 0.892 2.122 2.052 - 1TET C11 13 1.073 2.243 1.756 - 1TET C12 14 1.197 2.294 1.720 - 1TET C13 15 1.357 2.306 2.059 - 1TET C14 16 1.341 2.399 2.160 - 1TET C15 17 1.426 2.401 2.265 - 1TET C16 18 1.534 2.316 2.272 - 1TET C17 19 1.550 2.219 2.174 - 1TET C18 20 1.458 2.213 2.066 - 1TET C19 21 1.654 2.115 2.184 - 1TET N1 22 1.738 2.122 2.065 - 1TET C20 23 1.594 1.976 2.202 - 1TET C21 24 1.478 2.476 1.841 - 1TET C22 25 1.606 2.529 1.807 - 1TET H1 26 1.672 2.308 1.549 - 1TET H2 27 1.436 2.230 1.623 - 1TET H3 28 1.110 2.251 2.094 - 1TET H4 29 0.791 2.083 2.056 - 1TET H5 30 0.902 2.206 2.122 - 1TET H6 31 0.965 2.048 2.087 - 1TET H7 32 0.996 2.221 1.684 - 1TET H8 33 1.213 2.321 1.616 - 1TET H9 34 1.250 2.459 2.159 - 1TET H10 35 1.405 2.469 2.347 - 1TET H11 36 1.601 2.322 2.358 - 1TET H12 37 1.467 2.135 1.992 - 1TET H13 38 1.712 2.140 2.273 - 1TET H14 39 1.697 2.159 1.979 - 1TET H15 40 1.518 1.948 2.129 - 1TET H16 41 1.551 1.978 2.303 - 1TET H17 42 1.672 1.898 2.198 - 1TET H18 43 1.432 2.526 1.925 - 1TET H19 44 1.647 2.612 1.864 - 2TET C23 45 1.857 2.051 2.062 - 2TET O3 46 1.900 1.989 2.156 - 2TET C24 47 1.938 2.072 1.942 - 2TET C25 48 1.911 2.184 1.858 - 2TET C26 49 1.968 2.190 1.736 - 2TET C27 50 2.065 2.094 1.696 - 2TET C28 51 2.124 2.087 1.556 - 2TET C29 52 2.254 2.032 1.534 - 2TET C30 53 2.288 2.012 1.400 - 2TET C31 54 2.202 2.041 1.292 - 2TET O4 55 2.256 2.024 1.173 - 2TET C32 56 2.176 2.034 1.058 - 2TET C33 57 2.072 2.095 1.318 - 2TET C34 58 2.037 2.118 1.452 - 2TET C35 59 2.349 2.001 1.640 - 2TET C36 60 2.416 1.876 1.640 - 2TET C37 61 2.503 1.844 1.744 - 2TET C38 62 2.533 1.937 1.846 - 2TET C39 63 2.473 2.066 1.842 - 2TET C40 64 2.382 2.094 1.741 - 2TET C41 65 2.514 2.166 1.949 - 2TET N2 66 2.396 2.224 2.006 - 2TET C42 67 2.597 2.274 1.884 - 2TET C43 68 2.087 1.986 1.781 - 2TET C44 69 2.026 1.972 1.898 - 2TET H20 70 1.831 2.252 1.884 - 2TET H21 71 1.927 2.258 1.662 - 2TET H22 72 2.390 1.980 1.380 - 2TET H23 73 2.234 1.991 0.976 - 2TET H24 74 2.153 2.139 1.037 - 2TET H25 75 2.078 1.986 1.073 - 2TET H26 76 2.001 2.122 1.239 - 2TET H27 77 1.937 2.154 1.471 - 2TET H28 78 2.406 1.805 1.559 - 2TET H29 79 2.559 1.751 1.746 - 2TET H30 80 2.598 1.903 1.925 - 2TET H31 81 2.339 2.194 1.737 - 2TET H32 82 2.583 2.117 2.017 - 2TET H33 83 2.313 2.189 1.959 - 2TET H34 84 2.643 2.339 1.960 - 2TET H35 85 2.538 2.336 1.817 - 2TET H36 86 2.675 2.219 1.829 - 2TET H37 87 2.154 1.909 1.745 - 2TET H38 88 2.041 1.886 1.962 - 3TET C45 89 2.385 2.239 2.148 - 3TET O5 90 2.487 2.232 2.214 - 3TET C46 91 2.261 2.275 2.216 - 3TET C47 92 2.152 2.295 2.130 - 3TET C48 93 2.031 2.343 2.179 - 3TET C49 94 2.024 2.370 2.315 - 3TET C50 95 1.913 2.460 2.373 - 3TET C51 96 1.845 2.432 2.498 - 3TET C52 97 1.741 2.533 2.537 - 3TET C53 98 1.705 2.644 2.457 - 3TET O6 99 1.610 2.727 2.498 - 3TET C54 100 1.496 2.675 2.576 - 3TET C55 101 1.783 2.673 2.347 - 3TET C56 102 1.884 2.586 2.307 - 3TET C57 103 1.874 2.322 2.588 - 3TET C58 104 1.887 2.349 2.729 - 3TET C59 105 1.910 2.237 2.813 - 3TET C60 106 1.930 2.109 2.762 - 3TET C61 107 1.909 2.084 2.630 - 3TET C62 108 1.890 2.194 2.542 - 3TET C63 109 1.929 1.943 2.574 - 3TET N3 110 2.049 1.955 2.486 - 3TET C64 111 1.807 1.891 2.489 - 3TET C65 112 2.133 2.340 2.403 - 3TET C66 113 2.250 2.289 2.354 - 3TET H39 114 2.162 2.284 2.023 - 3TET H40 115 1.958 2.380 2.108 - 3TET H41 116 1.695 2.520 2.634 - 3TET H42 117 1.418 2.752 2.565 - 3TET H43 118 1.517 2.661 2.683 - 3TET H44 119 1.460 2.581 2.534 - 3TET H45 120 1.765 2.765 2.292 - 3TET H46 121 1.944 2.611 2.219 - 3TET H47 122 1.883 2.445 2.778 - 3TET H48 123 1.916 2.256 2.919 - 3TET H49 124 1.972 2.031 2.824 - 3TET H50 125 1.899 2.171 2.436 - 3TET H51 126 1.950 1.872 2.654 - 3TET H52 127 2.042 1.976 2.387 - 3TET H53 128 1.808 1.950 2.396 - 3TET H54 129 1.712 1.898 2.542 - 3TET H55 130 1.820 1.789 2.453 - 3TET H56 131 2.129 2.362 2.509 - 3TET H57 132 2.336 2.267 2.416 - 4TET C67 133 2.174 1.921 2.527 - 4TET O7 134 2.197 1.889 2.644 - 4TET C68 135 2.283 1.898 2.424 - 4TET C69 136 2.268 1.915 2.287 - 4TET C70 137 2.371 1.870 2.207 - 4TET C71 138 2.493 1.828 2.255 - 4TET C72 139 2.597 1.770 2.163 - 4TET C73 140 2.739 1.784 2.167 - 4TET C74 141 2.822 1.710 2.082 - 4TET C75 142 2.773 1.622 1.991 - 4TET O8 143 2.864 1.555 1.911 - 4TET C76 144 2.816 1.477 1.798 - 4TET C77 145 2.632 1.610 1.979 - 4TET C78 146 2.546 1.686 2.061 - 4TET C79 147 2.807 1.865 2.270 - 4TET C80 148 2.922 1.825 2.339 - 4TET C81 149 2.998 1.901 2.426 - 4TET C82 150 2.965 2.039 2.442 - 4TET C83 151 2.848 2.088 2.381 - 4TET C84 152 2.772 1.998 2.304 - 4TET C85 153 2.826 2.237 2.381 - 4TET N4 154 2.696 2.273 2.428 - 4TET C86 155 2.844 2.305 2.241 - 4TET C87 156 2.516 1.828 2.392 - 4TET C88 157 2.411 1.862 2.475 - 4TET H58 158 2.167 1.941 2.258 - 4TET H59 159 2.365 1.872 2.099 - 4TET H60 160 2.930 1.708 2.091 - 4TET H61 161 2.752 1.393 1.827 - 4TET H62 162 2.901 1.443 1.738 - 4TET H63 163 2.764 1.538 1.723 - 4TET H64 164 2.593 1.556 1.893 - 4TET H65 165 2.440 1.678 2.041 - 4TET H66 166 2.949 1.719 2.328 - 4TET H67 167 3.073 1.847 2.482 - 4TET H68 168 3.022 2.109 2.500 - 4TET H69 169 2.684 2.038 2.253 - 4TET H70 170 2.907 2.284 2.438 - 4TET H71 171 2.615 2.267 2.367 - 4TET H72 172 2.773 2.263 2.170 - 4TET H73 173 2.950 2.299 2.214 - 4TET H74 174 2.820 2.412 2.249 - 4TET H75 175 2.611 1.799 2.434 - 4TET H76 176 2.429 1.873 2.582 - 5CAP C89 177 1.963 2.549 1.477 - 5CAP O9 178 1.839 2.490 1.525 - 5CAP H77 179 2.040 2.541 1.553 - 5CAP H78 180 1.937 2.650 1.443 - 5CAP H79 181 1.992 2.497 1.385 - 6CAP C90 182 2.846 2.439 2.833 - 6CAP C91 183 2.723 2.443 2.742 - 6CAP C92 184 2.715 2.584 2.676 - 6CAP C93 185 2.598 2.432 2.831 - 6CAP O10 186 2.738 2.337 2.652 - 6CAP C94 187 2.652 2.333 2.544 - 6CAP O11 188 2.542 2.376 2.538 - 6CAP H80 189 2.838 2.511 2.916 - 6CAP H81 190 2.941 2.455 2.780 - 6CAP H82 191 2.845 2.338 2.872 - 6CAP H83 192 2.623 2.608 2.623 - 6CAP H84 193 2.800 2.593 2.607 - 6CAP H85 194 2.711 2.656 2.758 - 6CAP H86 195 2.513 2.487 2.793 - 6CAP H87 196 2.568 2.331 2.859 - 6CAP H88 197 2.616 2.484 2.925 - 4.31948 4.31948 4.31948 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 11200.0 - 197 - 1TET C1 1 1.291 2.716 1.585 - 1TET O1 2 1.188 2.783 1.568 - 1TET C2 3 1.284 2.577 1.621 - 1TET C3 4 1.397 2.489 1.620 - 1TET C4 5 1.388 2.360 1.675 - 1TET C5 6 1.263 2.310 1.714 - 1TET C6 7 1.254 2.171 1.768 - 1TET C7 8 1.305 2.133 1.895 - 1TET C8 9 1.282 2.001 1.944 - 1TET C9 10 1.227 1.901 1.865 - 1TET O2 11 1.207 1.779 1.917 - 1TET C10 12 1.145 1.675 1.838 - 1TET C11 13 1.180 1.937 1.738 - 1TET C12 14 1.191 2.073 1.689 - 1TET C13 15 1.362 2.236 1.990 - 1TET C14 16 1.322 2.372 2.003 - 1TET C15 17 1.388 2.453 2.096 - 1TET C16 18 1.497 2.408 2.167 - 1TET C17 19 1.547 2.278 2.145 - 1TET C18 20 1.477 2.192 2.059 - 1TET C19 21 1.669 2.227 2.218 - 1TET N1 22 1.766 2.195 2.113 - 1TET C20 23 1.645 2.115 2.322 - 1TET C21 24 1.151 2.392 1.702 - 1TET C22 25 1.158 2.518 1.655 - 1TET H1 26 1.496 2.517 1.584 - 1TET H2 27 1.469 2.289 1.685 - 1TET H3 28 1.322 1.975 2.041 - 1TET H4 29 1.042 1.706 1.813 - 1TET H5 30 1.146 1.589 1.905 - 1TET H6 31 1.214 1.658 1.755 - 1TET H7 32 1.123 1.870 1.674 - 1TET H8 33 1.144 2.093 1.593 - 1TET H9 34 1.236 2.412 1.951 - 1TET H10 35 1.344 2.550 2.113 - 1TET H11 36 1.546 2.473 2.238 - 1TET H12 37 1.513 2.090 2.053 - 1TET H13 38 1.709 2.304 2.284 - 1TET H14 39 1.730 2.157 2.027 - 1TET H15 40 1.578 2.038 2.283 - 1TET H16 41 1.589 2.168 2.401 - 1TET H17 42 1.740 2.075 2.358 - 1TET H18 43 1.057 2.349 1.734 - 1TET H19 44 1.069 2.581 1.655 - 2TET C23 45 1.903 2.181 2.134 - 2TET O3 46 1.943 2.208 2.246 - 2TET C24 47 1.993 2.141 2.022 - 2TET C25 48 1.946 2.091 1.902 - 2TET C26 49 2.032 2.047 1.800 - 2TET C27 50 2.176 2.051 1.819 - 2TET C28 51 2.269 1.998 1.720 - 2TET C29 52 2.388 2.053 1.676 - 2TET C30 53 2.458 1.987 1.572 - 2TET C31 54 2.420 1.861 1.524 - 2TET O4 55 2.483 1.786 1.420 - 2TET C32 56 2.573 1.853 1.326 - 2TET C33 57 2.307 1.802 1.582 - 2TET C34 58 2.238 1.864 1.685 - 2TET C35 59 2.441 2.176 1.729 - 2TET C36 60 2.575 2.175 1.773 - 2TET C37 61 2.633 2.292 1.828 - 2TET C38 62 2.559 2.409 1.838 - 2TET C39 63 2.424 2.414 1.793 - 2TET C40 64 2.367 2.295 1.743 - 2TET C41 65 2.350 2.548 1.799 - 2TET N2 66 2.268 2.548 1.921 - 2TET C42 67 2.252 2.580 1.682 - 2TET C43 68 2.218 2.101 1.941 - 2TET C44 69 2.133 2.141 2.041 - 2TET H20 70 1.840 2.083 1.877 - 2TET H21 71 1.988 2.021 1.704 - 2TET H22 72 2.552 2.031 1.541 - 2TET H23 73 2.595 1.790 1.240 - 2TET H24 74 2.661 1.862 1.390 - 2TET H25 75 2.534 1.953 1.301 - 2TET H26 76 2.272 1.706 1.545 - 2TET H27 77 2.157 1.805 1.726 - 2TET H28 78 2.645 2.092 1.769 - 2TET H29 79 2.734 2.302 1.868 - 2TET H30 80 2.607 2.493 1.887 - 2TET H31 81 2.265 2.304 1.709 - 2TET H32 82 2.425 2.628 1.800 - 2TET H33 83 2.194 2.477 1.921 - 2TET H34 84 2.218 2.684 1.683 - 2TET H35 85 2.161 2.519 1.686 - 2TET H36 86 2.311 2.565 1.591 - 2TET H37 87 2.325 2.096 1.960 - 2TET H38 88 2.174 2.178 2.135 - 3TET C45 89 2.249 2.660 2.004 - 3TET O5 90 2.324 2.754 1.997 - 3TET C46 91 2.125 2.672 2.084 - 3TET C47 92 2.064 2.556 2.140 - 3TET C48 93 1.953 2.566 2.219 - 3TET C49 94 1.890 2.688 2.245 - 3TET C50 95 1.768 2.680 2.329 - 3TET C51 96 1.771 2.614 2.454 - 3TET C52 97 1.650 2.600 2.526 - 3TET C53 98 1.532 2.666 2.478 - 3TET O6 99 1.426 2.663 2.563 - 3TET C54 100 1.316 2.754 2.546 - 3TET C55 101 1.534 2.738 2.351 - 3TET C56 102 1.654 2.739 2.279 - 3TET C57 103 1.889 2.561 2.515 - 3TET C58 104 2.003 2.641 2.543 - 3TET C59 105 2.115 2.577 2.605 - 3TET C60 106 2.119 2.441 2.625 - 3TET C61 107 2.011 2.361 2.590 - 3TET C62 108 1.900 2.420 2.534 - 3TET C63 109 2.031 2.212 2.622 - 3TET N3 110 2.112 2.147 2.517 - 3TET C64 111 1.902 2.136 2.643 - 3TET C65 112 1.942 2.799 2.184 - 3TET C66 113 2.062 2.794 2.107 - 3TET H39 114 2.108 2.457 2.136 - 3TET H40 115 1.915 2.474 2.262 - 3TET H41 116 1.652 2.546 2.620 - 3TET H42 117 1.271 2.742 2.447 - 3TET H43 118 1.358 2.855 2.554 - 3TET H44 119 1.245 2.739 2.628 - 3TET H45 120 1.446 2.790 2.315 - 3TET H46 121 1.657 2.794 2.186 - 3TET H47 122 1.999 2.746 2.517 - 3TET H48 123 2.204 2.632 2.631 - 3TET H49 124 2.200 2.395 2.681 - 3TET H50 125 1.825 2.352 2.498 - 3TET H51 126 2.088 2.205 2.717 - 3TET H52 127 2.093 2.149 2.417 - 3TET H53 128 1.844 2.190 2.720 - 3TET H54 129 1.912 2.035 2.682 - 3TET H55 130 1.853 2.122 2.546 - 3TET H56 131 1.892 2.894 2.202 - 3TET H57 132 2.106 2.886 2.069 - 4TET C67 133 2.233 2.088 2.547 - 4TET O7 134 2.282 2.109 2.656 - 4TET C68 135 2.308 2.008 2.437 - 4TET C69 136 2.448 1.992 2.444 - 4TET C70 137 2.523 1.918 2.347 - 4TET C71 138 2.453 1.855 2.241 - 4TET C72 139 2.531 1.776 2.141 - 4TET C73 140 2.644 1.688 2.168 - 4TET C74 141 2.702 1.631 2.058 - 4TET C75 142 2.672 1.660 1.931 - 4TET O8 143 2.738 1.587 1.834 - 4TET C76 144 2.704 1.606 1.695 - 4TET C77 145 2.568 1.748 1.908 - 4TET C78 146 2.495 1.812 2.010 - 4TET C79 147 2.697 1.657 2.298 - 4TET C80 148 2.613 1.626 2.404 - 4TET C81 149 2.660 1.613 2.533 - 4TET C82 150 2.798 1.625 2.560 - 4TET C83 151 2.887 1.638 2.451 - 4TET C84 152 2.838 1.659 2.323 - 4TET C85 153 3.029 1.645 2.472 - 4TET N4 154 3.070 1.781 2.451 - 4TET C86 155 3.113 1.557 2.380 - 4TET C87 156 2.315 1.879 2.233 - 4TET C88 157 2.244 1.954 2.330 - 4TET H58 158 2.496 2.046 2.526 - 4TET H59 159 2.630 1.910 2.359 - 4TET H60 160 2.782 1.557 2.063 - 4TET H61 161 2.736 1.704 1.659 - 4TET H62 162 2.596 1.593 1.676 - 4TET H63 163 2.765 1.539 1.635 - 4TET H64 164 2.529 1.766 1.808 - 4TET H65 165 2.409 1.876 1.990 - 4TET H66 166 2.505 1.625 2.401 - 4TET H67 167 2.600 1.604 2.624 - 4TET H68 168 2.837 1.617 2.661 - 4TET H69 169 2.900 1.677 2.236 - 4TET H70 170 3.046 1.611 2.575 - 4TET H71 171 3.119 1.811 2.366 - 4TET H72 172 3.217 1.572 2.408 - 4TET H73 173 3.104 1.587 2.274 - 4TET H74 174 3.098 1.448 2.384 - 4TET H75 175 2.264 1.834 2.148 - 4TET H76 176 2.145 1.986 2.299 - 5CAP C89 177 1.447 2.899 1.549 - 5CAP O9 178 1.424 2.759 1.561 - 5CAP H77 179 1.395 2.945 1.634 - 5CAP H78 180 1.398 2.934 1.459 - 5CAP H79 181 1.555 2.910 1.544 - 6CAP C90 182 2.858 2.067 2.667 - 6CAP C91 183 2.943 1.968 2.745 - 6CAP C92 184 2.859 1.911 2.859 - 6CAP C93 185 3.066 2.036 2.812 - 6CAP O10 186 2.984 1.859 2.658 - 6CAP C94 187 3.052 1.878 2.544 - 6CAP O11 188 3.103 1.982 2.509 - 6CAP H80 189 2.922 2.128 2.601 - 6CAP H81 190 2.806 2.140 2.730 - 6CAP H82 191 2.781 2.019 2.607 - 6CAP H83 192 2.913 1.832 2.912 - 6CAP H84 193 2.760 1.882 2.822 - 6CAP H85 194 2.841 1.997 2.924 - 6CAP H86 195 3.154 2.064 2.753 - 6CAP H87 196 3.038 2.129 2.864 - 6CAP H88 197 3.106 1.967 2.887 - 4.32637 4.32637 4.32637 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 11400.0 - 197 - 1TET C1 1 1.888 1.955 1.616 - 1TET O1 2 1.997 1.908 1.639 - 1TET C2 3 1.771 1.898 1.683 - 1TET C3 4 1.777 1.788 1.771 - 1TET C4 5 1.665 1.742 1.839 - 1TET C5 6 1.537 1.806 1.818 - 1TET C6 7 1.419 1.757 1.898 - 1TET C7 8 1.352 1.840 1.985 - 1TET C8 9 1.249 1.784 2.059 - 1TET C9 10 1.205 1.656 2.042 - 1TET O2 11 1.092 1.627 2.124 - 1TET C10 12 1.055 1.485 2.140 - 1TET C11 13 1.269 1.579 1.946 - 1TET C12 14 1.370 1.637 1.876 - 1TET C13 15 1.402 1.974 2.019 - 1TET C14 16 1.317 2.085 2.017 - 1TET C15 17 1.362 2.216 2.050 - 1TET C16 18 1.495 2.233 2.092 - 1TET C17 19 1.573 2.122 2.124 - 1TET C18 20 1.531 1.998 2.076 - 1TET C19 21 1.710 2.138 2.188 - 1TET N1 22 1.798 2.160 2.074 - 1TET C20 23 1.757 2.034 2.284 - 1TET C21 24 1.531 1.919 1.734 - 1TET C22 25 1.644 1.963 1.666 - 1TET H1 26 1.874 1.740 1.780 - 1TET H2 27 1.676 1.661 1.910 - 1TET H3 28 1.208 1.844 2.140 - 1TET H4 29 1.145 1.428 2.162 - 1TET H5 30 1.008 1.442 2.051 - 1TET H6 31 0.998 1.483 2.234 - 1TET H7 32 1.231 1.480 1.921 - 1TET H8 33 1.420 1.576 1.801 - 1TET H9 34 1.217 2.062 1.982 - 1TET H10 35 1.294 2.298 2.033 - 1TET H11 36 1.531 2.335 2.105 - 1TET H12 37 1.605 1.919 2.078 - 1TET H13 38 1.701 2.233 2.242 - 1TET H14 39 1.778 2.117 1.983 - 1TET H15 40 1.673 1.996 2.343 - 1TET H16 41 1.838 2.067 2.349 - 1TET H17 42 1.795 1.944 2.233 - 1TET H18 43 1.437 1.968 1.712 - 1TET H19 44 1.636 2.034 1.584 - 2TET C23 45 1.901 2.251 2.078 - 2TET O3 46 1.919 2.315 2.179 - 2TET C24 47 1.982 2.286 1.964 - 2TET C25 48 2.002 2.417 1.920 - 2TET C26 49 2.072 2.443 1.807 - 2TET C27 50 2.125 2.338 1.726 - 2TET C28 51 2.200 2.377 1.602 - 2TET C29 52 2.325 2.326 1.560 - 2TET C30 53 2.383 2.366 1.437 - 2TET C31 54 2.325 2.460 1.354 - 2TET O4 55 2.392 2.495 1.240 - 2TET C32 56 2.314 2.568 1.139 - 2TET C33 57 2.199 2.508 1.399 - 2TET C34 58 2.142 2.470 1.514 - 2TET C35 59 2.396 2.226 1.633 - 2TET C36 60 2.429 2.095 1.579 - 2TET C37 61 2.495 1.999 1.664 - 2TET C38 62 2.528 2.035 1.794 - 2TET C39 63 2.498 2.158 1.846 - 2TET C40 64 2.424 2.251 1.767 - 2TET C41 65 2.545 2.191 1.982 - 2TET N2 66 2.455 2.280 2.045 - 2TET C42 67 2.676 2.264 1.974 - 2TET C43 68 2.091 2.205 1.762 - 2TET C44 69 2.020 2.185 1.877 - 2TET H20 70 1.979 2.496 1.992 - 2TET H21 71 2.094 2.546 1.782 - 2TET H22 72 2.479 2.327 1.405 - 2TET H23 73 2.219 2.519 1.114 - 2TET H24 74 2.377 2.577 1.049 - 2TET H25 75 2.301 2.669 1.179 - 2TET H26 76 2.143 2.572 1.331 - 2TET H27 77 2.050 2.522 1.537 - 2TET H28 78 2.393 2.065 1.480 - 2TET H29 79 2.519 1.901 1.625 - 2TET H30 80 2.574 1.964 1.862 - 2TET H31 81 2.393 2.349 1.803 - 2TET H32 82 2.564 2.102 2.042 - 2TET H33 83 2.375 2.313 1.991 - 2TET H34 84 2.672 2.355 1.914 - 2TET H35 85 2.751 2.197 1.930 - 2TET H36 86 2.720 2.280 2.072 - 2TET H37 87 2.133 2.126 1.701 - 2TET H38 88 1.989 2.086 1.908 - 3TET C45 89 2.452 2.311 2.182 - 3TET O5 90 2.527 2.244 2.260 - 3TET C46 91 2.354 2.418 2.231 - 3TET C47 92 2.270 2.487 2.146 - 3TET C48 93 2.195 2.594 2.197 - 3TET C49 94 2.198 2.631 2.334 - 3TET C50 95 2.114 2.747 2.383 - 3TET C51 96 2.055 2.753 2.508 - 3TET C52 97 1.993 2.873 2.556 - 3TET C53 98 1.999 2.988 2.477 - 3TET O6 99 1.950 3.103 2.533 - 3TET C54 100 2.001 3.231 2.495 - 3TET C55 101 2.058 2.979 2.350 - 3TET C56 102 2.119 2.864 2.302 - 3TET C57 103 2.039 2.637 2.600 - 3TET C58 104 2.070 2.649 2.739 - 3TET C59 105 2.058 2.534 2.818 - 3TET C60 106 2.011 2.411 2.761 - 3TET C61 107 1.974 2.399 2.631 - 3TET C62 108 1.992 2.513 2.550 - 3TET C63 109 1.918 2.267 2.588 - 3TET N3 110 2.002 2.215 2.485 - 3TET C64 111 1.776 2.296 2.533 - 3TET C65 112 2.280 2.553 2.419 - 3TET C66 113 2.360 2.453 2.370 - 3TET H39 114 2.251 2.458 2.043 - 3TET H40 115 2.130 2.639 2.123 - 3TET H41 116 1.933 2.875 2.645 - 3TET H42 117 1.966 3.309 2.562 - 3TET H43 118 1.975 3.251 2.390 - 3TET H44 119 2.110 3.233 2.504 - 3TET H45 120 2.061 3.073 2.294 - 3TET H46 121 2.168 2.865 2.206 - 3TET H47 122 2.097 2.746 2.778 - 3TET H48 123 2.080 2.540 2.924 - 3TET H49 124 2.001 2.324 2.823 - 3TET H50 125 1.966 2.509 2.445 - 3TET H51 126 1.899 2.203 2.674 - 3TET H52 127 1.983 2.242 2.389 - 3TET H53 128 1.717 2.204 2.524 - 3TET H54 129 1.775 2.353 2.440 - 3TET H55 130 1.725 2.358 2.607 - 3TET H56 131 2.289 2.584 2.523 - 3TET H57 132 2.429 2.396 2.431 - 4TET C67 133 2.096 2.120 2.504 - 4TET O7 134 2.109 2.075 2.617 - 4TET C68 135 2.162 2.053 2.391 - 4TET C69 136 2.171 2.113 2.268 - 4TET C70 137 2.228 2.045 2.162 - 4TET C71 138 2.271 1.915 2.171 - 4TET C72 139 2.330 1.846 2.056 - 4TET C73 140 2.444 1.762 2.071 - 4TET C74 141 2.491 1.688 1.959 - 4TET C75 142 2.421 1.689 1.837 - 4TET O8 143 2.463 1.604 1.740 - 4TET C76 144 2.357 1.546 1.657 - 4TET C77 145 2.311 1.777 1.826 - 4TET C78 146 2.268 1.855 1.930 - 4TET C79 147 2.520 1.750 2.197 - 4TET C80 148 2.540 1.620 2.250 - 4TET C81 149 2.606 1.611 2.372 - 4TET C82 150 2.653 1.729 2.438 - 4TET C83 151 2.647 1.848 2.367 - 4TET C84 152 2.574 1.863 2.250 - 4TET C85 153 2.711 1.973 2.434 - 4TET N4 154 2.599 2.055 2.474 - 4TET C86 155 2.800 2.051 2.347 - 4TET C87 156 2.251 1.851 2.294 - 4TET C88 157 2.210 1.920 2.402 - 4TET H58 158 2.140 2.216 2.254 - 4TET H59 159 2.239 2.104 2.072 - 4TET H60 160 2.579 1.627 1.964 - 4TET H61 161 2.386 1.444 1.628 - 4TET H62 162 2.333 1.603 1.568 - 4TET H63 163 2.271 1.530 1.722 - 4TET H64 164 2.251 1.783 1.735 - 4TET H65 165 2.183 1.921 1.924 - 4TET H66 166 2.506 1.534 2.193 - 4TET H67 167 2.615 1.511 2.414 - 4TET H68 168 2.703 1.725 2.534 - 4TET H69 169 2.558 1.957 2.198 - 4TET H70 170 2.774 1.942 2.519 - 4TET H71 171 2.559 2.114 2.401 - 4TET H72 172 2.863 1.984 2.288 - 4TET H73 173 2.864 2.117 2.406 - 4TET H74 174 2.740 2.116 2.281 - 4TET H75 175 2.272 1.745 2.307 - 4TET H76 176 2.199 1.862 2.494 - 5CAP C89 177 1.983 2.070 1.428 - 5CAP O9 178 1.873 2.056 1.520 - 5CAP H77 179 1.960 2.155 1.365 - 5CAP H78 180 1.985 1.981 1.365 - 5CAP H79 181 2.075 2.089 1.484 - 6CAP C90 182 2.388 2.404 2.711 - 6CAP C91 183 2.473 2.278 2.743 - 6CAP C92 184 2.374 2.183 2.816 - 6CAP C93 185 2.587 2.323 2.832 - 6CAP O10 186 2.518 2.226 2.616 - 6CAP C94 187 2.581 2.101 2.604 - 6CAP O11 188 2.624 2.035 2.694 - 6CAP H80 189 2.465 2.471 2.672 - 6CAP H81 190 2.338 2.441 2.802 - 6CAP H82 191 2.312 2.377 2.638 - 6CAP H83 192 2.276 2.191 2.768 - 6CAP H84 193 2.363 2.230 2.914 - 6CAP H85 194 2.405 2.079 2.827 - 6CAP H86 195 2.668 2.366 2.771 - 6CAP H87 196 2.555 2.395 2.907 - 6CAP H88 197 2.628 2.241 2.891 - 4.32591 4.32591 4.32591 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 11600.0 - 197 - 1TET C1 1 1.677 2.105 1.570 - 1TET O1 2 1.719 2.212 1.527 - 1TET C2 3 1.569 2.117 1.669 - 1TET C3 4 1.487 2.005 1.704 - 1TET C4 5 1.379 2.019 1.790 - 1TET C5 6 1.345 2.145 1.841 - 1TET C6 7 1.224 2.167 1.922 - 1TET C7 8 1.217 2.233 2.047 - 1TET C8 9 1.101 2.254 2.109 - 1TET C9 10 0.979 2.223 2.046 - 1TET O2 11 0.867 2.272 2.110 - 1TET C10 12 0.739 2.224 2.069 - 1TET C11 13 0.982 2.150 1.926 - 1TET C12 14 1.105 2.116 1.870 - 1TET C13 15 1.338 2.281 2.116 - 1TET C14 16 1.344 2.412 2.158 - 1TET C15 17 1.455 2.460 2.227 - 1TET C16 18 1.570 2.382 2.243 - 1TET C17 19 1.573 2.248 2.202 - 1TET C18 20 1.448 2.199 2.141 - 1TET C19 21 1.699 2.175 2.212 - 1TET N1 22 1.776 2.201 2.093 - 1TET C20 23 1.674 2.020 2.218 - 1TET C21 24 1.428 2.257 1.811 - 1TET C22 25 1.543 2.239 1.731 - 1TET H1 26 1.511 1.909 1.659 - 1TET H2 27 1.320 1.933 1.822 - 1TET H3 28 1.097 2.306 2.205 - 1TET H4 29 0.660 2.260 2.134 - 1TET H5 30 0.738 2.114 2.062 - 1TET H6 31 0.715 2.265 1.970 - 1TET H7 32 0.888 2.132 1.876 - 1TET H8 33 1.097 2.080 1.768 - 1TET H9 34 1.262 2.481 2.140 - 1TET H10 35 1.459 2.563 2.259 - 1TET H11 36 1.661 2.431 2.276 - 1TET H12 37 1.443 2.097 2.103 - 1TET H13 38 1.754 2.207 2.301 - 1TET H14 39 1.725 2.193 2.005 - 1TET H15 40 1.633 1.981 2.124 - 1TET H16 41 1.617 1.994 2.307 - 1TET H17 42 1.772 1.978 2.237 - 1TET H18 43 1.404 2.359 1.840 - 1TET H19 44 1.607 2.323 1.705 - 2TET C23 45 1.909 2.168 2.075 - 2TET O3 46 1.981 2.134 2.163 - 2TET C24 47 1.964 2.167 1.937 - 2TET C25 48 1.925 2.252 1.835 - 2TET C26 49 1.985 2.248 1.708 - 2TET C27 50 2.097 2.168 1.679 - 2TET C28 51 2.160 2.167 1.541 - 2TET C29 52 2.298 2.132 1.521 - 2TET C30 53 2.347 2.149 1.391 - 2TET C31 54 2.268 2.185 1.279 - 2TET O4 55 2.310 2.199 1.145 - 2TET C32 56 2.424 2.126 1.093 - 2TET C33 57 2.131 2.209 1.303 - 2TET C34 58 2.079 2.205 1.434 - 2TET C35 59 2.395 2.093 1.627 - 2TET C36 60 2.487 1.994 1.610 - 2TET C37 61 2.587 1.954 1.695 - 2TET C38 62 2.602 2.028 1.813 - 2TET C39 63 2.520 2.136 1.841 - 2TET C40 64 2.418 2.172 1.744 - 2TET C41 65 2.548 2.210 1.970 - 2TET N2 66 2.426 2.263 2.028 - 2TET C42 67 2.638 2.321 1.928 - 2TET C43 68 2.138 2.078 1.784 - 2TET C44 69 2.074 2.082 1.911 - 2TET H20 70 1.850 2.328 1.857 - 2TET H21 71 1.956 2.325 1.636 - 2TET H22 72 2.453 2.127 1.378 - 2TET H23 73 2.443 2.038 1.153 - 2TET H24 74 2.514 2.187 1.083 - 2TET H25 75 2.396 2.088 0.994 - 2TET H26 76 2.068 2.224 1.215 - 2TET H27 77 1.972 2.214 1.448 - 2TET H28 78 2.468 1.944 1.516 - 2TET H29 79 2.641 1.862 1.677 - 2TET H30 80 2.680 2.006 1.887 - 2TET H31 81 2.357 2.259 1.768 - 2TET H32 82 2.596 2.143 2.042 - 2TET H33 83 2.346 2.275 1.966 - 2TET H34 84 2.675 2.378 2.014 - 2TET H35 85 2.584 2.388 1.861 - 2TET H36 86 2.727 2.279 1.882 - 2TET H37 87 2.214 2.000 1.778 - 2TET H38 88 2.114 2.015 1.987 - 3TET C45 89 2.416 2.314 2.154 - 3TET O5 90 2.515 2.310 2.224 - 3TET C46 91 2.288 2.380 2.202 - 3TET C47 92 2.181 2.399 2.118 - 3TET C48 93 2.060 2.457 2.156 - 3TET C49 94 2.045 2.502 2.286 - 3TET C50 95 1.925 2.577 2.327 - 3TET C51 96 1.854 2.564 2.453 - 3TET C52 97 1.753 2.654 2.479 - 3TET C53 98 1.709 2.752 2.387 - 3TET O6 99 1.597 2.827 2.404 - 3TET C54 100 1.512 2.806 2.520 - 3TET C55 101 1.775 2.764 2.267 - 3TET C56 102 1.886 2.681 2.236 - 3TET C57 103 1.886 2.470 2.558 - 3TET C58 104 1.875 2.504 2.695 - 3TET C59 105 1.905 2.416 2.800 - 3TET C60 106 1.938 2.282 2.762 - 3TET C61 107 1.950 2.243 2.626 - 3TET C62 108 1.923 2.338 2.526 - 3TET C63 109 1.980 2.099 2.591 - 3TET N3 110 2.086 2.089 2.492 - 3TET C64 111 1.854 2.033 2.530 - 3TET C65 112 2.153 2.487 2.373 - 3TET C66 113 2.270 2.422 2.336 - 3TET H39 114 2.184 2.371 2.013 - 3TET H40 115 1.980 2.473 2.085 - 3TET H41 116 1.683 2.641 2.561 - 3TET H42 117 1.497 2.699 2.539 - 3TET H43 118 1.418 2.858 2.503 - 3TET H44 119 1.550 2.848 2.614 - 3TET H45 120 1.742 2.841 2.197 - 3TET H46 121 1.930 2.695 2.139 - 3TET H47 122 1.850 2.606 2.724 - 3TET H48 123 1.904 2.452 2.902 - 3TET H49 124 1.960 2.207 2.838 - 3TET H50 125 1.923 2.314 2.420 - 3TET H51 126 2.005 2.046 2.683 - 3TET H52 127 2.063 2.118 2.397 - 3TET H53 128 1.798 2.099 2.463 - 3TET H54 129 1.788 2.011 2.614 - 3TET H55 130 1.883 1.940 2.480 - 3TET H56 131 2.148 2.524 2.475 - 3TET H57 132 2.354 2.408 2.404 - 4TET C67 133 2.205 2.025 2.520 - 4TET O7 134 2.224 1.986 2.634 - 4TET C68 135 2.303 1.982 2.417 - 4TET C69 136 2.279 2.011 2.279 - 4TET C70 137 2.366 1.969 2.177 - 4TET C71 138 2.469 1.884 2.209 - 4TET C72 139 2.555 1.816 2.111 - 4TET C73 140 2.692 1.798 2.119 - 4TET C74 141 2.764 1.728 2.021 - 4TET C75 142 2.699 1.667 1.909 - 4TET O8 143 2.756 1.603 1.804 - 4TET C76 144 2.895 1.564 1.824 - 4TET C77 145 2.560 1.680 1.904 - 4TET C78 146 2.490 1.760 1.996 - 4TET C79 147 2.773 1.857 2.229 - 4TET C80 148 2.850 1.775 2.312 - 4TET C81 149 2.931 1.827 2.415 - 4TET C82 150 2.933 1.969 2.435 - 4TET C83 151 2.851 2.051 2.351 - 4TET C84 152 2.769 1.997 2.253 - 4TET C85 153 2.851 2.200 2.391 - 4TET N4 154 2.719 2.246 2.427 - 4TET C86 155 2.900 2.279 2.272 - 4TET C87 156 2.491 1.855 2.346 - 4TET C88 157 2.413 1.904 2.447 - 4TET H58 158 2.200 2.078 2.247 - 4TET H59 159 2.349 1.991 2.073 - 4TET H60 160 2.872 1.720 2.033 - 4TET H61 161 2.913 1.539 1.928 - 4TET H62 162 2.963 1.648 1.806 - 4TET H63 163 2.917 1.476 1.763 - 4TET H64 164 2.501 1.629 1.829 - 4TET H65 165 2.384 1.780 1.984 - 4TET H66 166 2.850 1.670 2.287 - 4TET H67 167 2.992 1.759 2.473 - 4TET H68 168 3.008 2.011 2.501 - 4TET H69 169 2.715 2.068 2.192 - 4TET H70 170 2.914 2.221 2.477 - 4TET H71 171 2.655 2.285 2.357 - 4TET H72 172 2.832 2.279 2.187 - 4TET H73 173 2.996 2.246 2.233 - 4TET H74 174 2.914 2.381 2.307 - 4TET H75 175 2.566 1.784 2.381 - 4TET H76 176 2.432 1.872 2.549 - 5CAP C89 177 1.809 1.982 1.418 - 5CAP O9 178 1.715 1.986 1.525 - 5CAP H77 179 1.811 1.879 1.378 - 5CAP H78 180 1.910 1.999 1.454 - 5CAP H79 181 1.779 2.036 1.327 - 6CAP C90 182 2.760 2.067 2.850 - 6CAP C91 183 2.665 2.157 2.779 - 6CAP C92 184 2.656 2.288 2.861 - 6CAP C93 185 2.521 2.096 2.777 - 6CAP O10 186 2.726 2.171 2.651 - 6CAP C94 187 2.663 2.233 2.555 - 6CAP O11 188 2.565 2.306 2.573 - 6CAP H80 189 2.713 2.043 2.944 - 6CAP H81 190 2.854 2.122 2.865 - 6CAP H82 191 2.788 1.980 2.789 - 6CAP H83 192 2.627 2.266 2.964 - 6CAP H84 193 2.579 2.356 2.825 - 6CAP H85 194 2.750 2.345 2.857 - 6CAP H86 195 2.512 2.018 2.700 - 6CAP H87 196 2.494 2.056 2.875 - 6CAP H88 197 2.451 2.174 2.745 - 4.32156 4.32156 4.32156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 11800.0 - 197 - 1TET C1 1 1.856 2.066 1.560 - 1TET O1 2 1.964 2.012 1.541 - 1TET C2 3 1.762 1.988 1.636 - 1TET C3 4 1.779 1.847 1.656 - 1TET C4 5 1.688 1.769 1.723 - 1TET C5 6 1.572 1.826 1.784 - 1TET C6 7 1.459 1.748 1.841 - 1TET C7 8 1.388 1.786 1.954 - 1TET C8 9 1.272 1.718 1.988 - 1TET C9 10 1.225 1.608 1.911 - 1TET O2 11 1.118 1.525 1.948 - 1TET C10 12 1.002 1.602 1.991 - 1TET C11 13 1.301 1.570 1.799 - 1TET C12 14 1.415 1.638 1.766 - 1TET C13 15 1.433 1.898 2.046 - 1TET C14 16 1.349 1.993 2.100 - 1TET C15 17 1.398 2.101 2.176 - 1TET C16 18 1.530 2.099 2.218 - 1TET C17 19 1.615 1.993 2.183 - 1TET C18 20 1.563 1.897 2.088 - 1TET C19 21 1.759 1.998 2.232 - 1TET N1 22 1.836 2.054 2.127 - 1TET C20 23 1.813 1.864 2.272 - 1TET C21 24 1.550 1.962 1.765 - 1TET C22 25 1.644 2.043 1.690 - 1TET H1 26 1.863 1.791 1.615 - 1TET H2 27 1.698 1.661 1.720 - 1TET H3 28 1.213 1.740 2.077 - 1TET H4 29 0.991 1.603 2.099 - 1TET H5 30 0.912 1.556 1.947 - 1TET H6 31 1.010 1.706 1.954 - 1TET H7 32 1.265 1.486 1.741 - 1TET H8 33 1.470 1.596 1.682 - 1TET H9 34 1.243 1.998 2.078 - 1TET H10 35 1.326 2.172 2.216 - 1TET H11 36 1.577 2.177 2.278 - 1TET H12 37 1.629 1.817 2.057 - 1TET H13 38 1.768 2.060 2.322 - 1TET H14 39 1.843 2.007 2.036 - 1TET H15 40 1.738 1.805 2.325 - 1TET H16 41 1.902 1.879 2.333 - 1TET H17 42 1.851 1.809 2.184 - 1TET H18 43 1.461 2.009 1.805 - 1TET H19 44 1.621 2.147 1.667 - 2TET C23 45 1.890 2.182 2.128 - 2TET O3 46 1.874 2.252 2.227 - 2TET C24 47 1.962 2.227 2.012 - 2TET C25 48 1.987 2.366 2.000 - 2TET C26 49 2.056 2.417 1.886 - 2TET C27 50 2.096 2.325 1.784 - 2TET C28 51 2.159 2.387 1.661 - 2TET C29 52 2.272 2.336 1.596 - 2TET C30 53 2.312 2.391 1.470 - 2TET C31 54 2.251 2.502 1.419 - 2TET O4 55 2.305 2.559 1.300 - 2TET C32 56 2.234 2.670 1.243 - 2TET C33 57 2.143 2.560 1.492 - 2TET C34 58 2.106 2.506 1.611 - 2TET C35 59 2.348 2.227 1.645 - 2TET C36 60 2.351 2.104 1.582 - 2TET C37 61 2.417 1.994 1.639 - 2TET C38 62 2.467 2.009 1.766 - 2TET C39 63 2.468 2.134 1.831 - 2TET C40 64 2.417 2.245 1.766 - 2TET C41 65 2.535 2.151 1.969 - 2TET N2 66 2.442 2.243 2.036 - 2TET C42 67 2.673 2.211 1.962 - 2TET C43 68 2.068 2.190 1.794 - 2TET C44 69 1.999 2.142 1.907 - 2TET H20 70 1.960 2.436 2.078 - 2TET H21 71 2.078 2.523 1.884 - 2TET H22 72 2.394 2.344 1.418 - 2TET H23 73 2.210 2.745 1.319 - 2TET H24 74 2.142 2.632 1.198 - 2TET H25 75 2.296 2.721 1.171 - 2TET H26 76 2.092 2.648 1.455 - 2TET H27 77 2.019 2.549 1.659 - 2TET H28 78 2.297 2.096 1.488 - 2TET H29 79 2.429 1.899 1.587 - 2TET H30 80 2.509 1.921 1.812 - 2TET H31 81 2.438 2.340 1.813 - 2TET H32 82 2.550 2.058 2.023 - 2TET H33 83 2.380 2.296 1.975 - 2TET H34 84 2.717 2.241 2.058 - 2TET H35 85 2.670 2.300 1.897 - 2TET H36 86 2.736 2.135 1.913 - 2TET H37 87 2.098 2.123 1.715 - 2TET H38 88 1.974 2.036 1.916 - 3TET C45 89 2.439 2.285 2.169 - 3TET O5 90 2.520 2.236 2.245 - 3TET C46 91 2.351 2.400 2.212 - 3TET C47 92 2.277 2.475 2.120 - 3TET C48 93 2.206 2.588 2.168 - 3TET C49 94 2.216 2.634 2.301 - 3TET C50 95 2.155 2.762 2.340 - 3TET C51 96 2.102 2.789 2.471 - 3TET C52 97 2.059 2.918 2.504 - 3TET C53 98 2.060 3.026 2.413 - 3TET O6 99 2.008 3.152 2.439 - 3TET C54 100 1.983 3.192 2.573 - 3TET C55 101 2.108 2.998 2.289 - 3TET C56 102 2.154 2.868 2.252 - 3TET C57 103 2.084 2.688 2.572 - 3TET C58 104 2.120 2.706 2.705 - 3TET C59 105 2.100 2.613 2.802 - 3TET C60 106 2.038 2.492 2.774 - 3TET C61 107 1.996 2.470 2.642 - 3TET C62 108 2.024 2.563 2.543 - 3TET C63 109 1.933 2.335 2.605 - 3TET N3 110 2.022 2.259 2.516 - 3TET C64 111 1.800 2.364 2.541 - 3TET C65 112 2.296 2.560 2.385 - 3TET C66 113 2.358 2.442 2.348 - 3TET H39 114 2.280 2.459 2.013 - 3TET H40 115 2.146 2.650 2.102 - 3TET H41 116 2.024 2.943 2.604 - 3TET H42 117 1.965 3.300 2.584 - 3TET H43 118 2.069 3.157 2.632 - 3TET H44 119 1.896 3.144 2.619 - 3TET H45 120 2.115 3.068 2.207 - 3TET H46 121 2.180 2.862 2.147 - 3TET H47 122 2.166 2.799 2.734 - 3TET H48 123 2.132 2.637 2.903 - 3TET H49 124 2.024 2.422 2.855 - 3TET H50 125 2.001 2.539 2.440 - 3TET H51 126 1.922 2.274 2.695 - 3TET H52 127 2.022 2.288 2.418 - 3TET H53 128 1.753 2.271 2.507 - 3TET H54 129 1.803 2.432 2.455 - 3TET H55 130 1.726 2.411 2.607 - 3TET H56 131 2.314 2.582 2.490 - 3TET H57 132 2.399 2.383 2.430 - 4TET C67 133 2.078 2.133 2.539 - 4TET O7 134 2.057 2.077 2.646 - 4TET C68 135 2.137 2.055 2.428 - 4TET C69 136 2.157 2.107 2.302 - 4TET C70 137 2.213 2.039 2.196 - 4TET C71 138 2.263 1.907 2.212 - 4TET C72 139 2.309 1.831 2.093 - 4TET C73 140 2.431 1.756 2.079 - 4TET C74 141 2.457 1.686 1.960 - 4TET C75 142 2.364 1.693 1.849 - 4TET O8 143 2.387 1.637 1.727 - 4TET C76 144 2.512 1.572 1.694 - 4TET C77 145 2.252 1.767 1.864 - 4TET C78 146 2.221 1.841 1.979 - 4TET C79 147 2.535 1.748 2.182 - 4TET C80 148 2.592 1.628 2.210 - 4TET C81 149 2.689 1.617 2.310 - 4TET C82 150 2.725 1.729 2.381 - 4TET C83 151 2.667 1.852 2.359 - 4TET C84 152 2.571 1.864 2.256 - 4TET C85 153 2.726 1.973 2.421 - 4TET N4 154 2.624 2.069 2.462 - 4TET C86 155 2.828 2.046 2.328 - 4TET C87 156 2.235 1.850 2.338 - 4TET C88 157 2.178 1.923 2.444 - 4TET H58 158 2.132 2.210 2.282 - 4TET H59 159 2.218 2.092 2.101 - 4TET H60 160 2.553 1.637 1.943 - 4TET H61 161 2.505 1.517 1.600 - 4TET H62 162 2.549 1.504 1.771 - 4TET H63 163 2.586 1.651 1.687 - 4TET H64 164 2.189 1.770 1.776 - 4TET H65 165 2.123 1.888 1.985 - 4TET H66 166 2.573 1.533 2.161 - 4TET H67 167 2.737 1.521 2.327 - 4TET H68 168 2.797 1.706 2.459 - 4TET H69 169 2.538 1.965 2.232 - 4TET H70 170 2.777 1.948 2.514 - 4TET H71 171 2.596 2.132 2.387 - 4TET H72 172 2.903 1.982 2.283 - 4TET H73 173 2.879 2.126 2.384 - 4TET H74 174 2.770 2.096 2.249 - 4TET H75 175 2.264 1.747 2.357 - 4TET H76 176 2.146 1.873 2.534 - 5CAP C89 177 1.910 2.262 1.431 - 5CAP O9 178 1.825 2.194 1.529 - 5CAP H77 179 1.879 2.235 1.330 - 5CAP H78 180 2.016 2.242 1.442 - 5CAP H79 181 1.888 2.369 1.432 - 6CAP C90 182 2.337 2.360 2.712 - 6CAP C91 183 2.437 2.238 2.720 - 6CAP C92 184 2.353 2.118 2.767 - 6CAP C93 185 2.547 2.270 2.831 - 6CAP O10 186 2.498 2.205 2.596 - 6CAP C94 187 2.579 2.099 2.587 - 6CAP O11 188 2.608 2.024 2.679 - 6CAP H80 189 2.241 2.331 2.668 - 6CAP H81 190 2.372 2.441 2.648 - 6CAP H82 191 2.327 2.391 2.816 - 6CAP H83 192 2.301 2.069 2.685 - 6CAP H84 193 2.285 2.149 2.847 - 6CAP H85 194 2.413 2.041 2.817 - 6CAP H86 195 2.613 2.352 2.803 - 6CAP H87 196 2.496 2.293 2.926 - 6CAP H88 197 2.610 2.185 2.854 - 4.32978 4.32978 4.32978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12000.0 - 197 - 1TET C1 1 1.704 2.083 1.563 - 1TET O1 2 1.764 2.180 1.513 - 1TET C2 3 1.578 2.113 1.641 - 1TET C3 4 1.479 2.015 1.667 - 1TET C4 5 1.360 2.048 1.734 - 1TET C5 6 1.338 2.180 1.774 - 1TET C6 7 1.218 2.217 1.851 - 1TET C7 8 1.210 2.270 1.986 - 1TET C8 9 1.089 2.302 2.050 - 1TET C9 10 0.966 2.279 1.981 - 1TET O2 11 0.858 2.325 2.046 - 1TET C10 12 0.728 2.287 1.999 - 1TET C11 13 0.969 2.220 1.853 - 1TET C12 14 1.091 2.187 1.791 - 1TET C13 15 1.335 2.309 2.055 - 1TET C14 16 1.352 2.437 2.105 - 1TET C15 17 1.471 2.469 2.167 - 1TET C16 18 1.571 2.371 2.190 - 1TET C17 19 1.551 2.246 2.143 - 1TET C18 20 1.434 2.212 2.074 - 1TET C19 21 1.662 2.146 2.172 - 1TET N1 22 1.755 2.147 2.059 - 1TET C20 23 1.610 1.997 2.190 - 1TET C21 24 1.437 2.277 1.751 - 1TET C22 25 1.556 2.249 1.685 - 1TET H1 26 1.506 1.912 1.655 - 1TET H2 27 1.282 1.974 1.739 - 1TET H3 28 1.086 2.348 2.148 - 1TET H4 29 0.720 2.318 1.894 - 1TET H5 30 0.650 2.332 2.059 - 1TET H6 31 0.719 2.178 1.994 - 1TET H7 32 0.880 2.193 1.795 - 1TET H8 33 1.091 2.140 1.694 - 1TET H9 34 1.271 2.509 2.100 - 1TET H10 35 1.494 2.570 2.200 - 1TET H11 36 1.662 2.387 2.247 - 1TET H12 37 1.427 2.113 2.030 - 1TET H13 38 1.710 2.185 2.261 - 1TET H14 39 1.718 2.181 1.970 - 1TET H15 40 1.574 1.963 2.093 - 1TET H16 41 1.536 1.986 2.271 - 1TET H17 42 1.701 1.946 2.221 - 1TET H18 43 1.409 2.377 1.781 - 1TET H19 44 1.628 2.328 1.669 - 2TET C23 45 1.883 2.097 2.059 - 2TET O3 46 1.935 2.058 2.166 - 2TET C24 47 1.963 2.109 1.936 - 2TET C25 48 1.933 2.202 1.838 - 2TET C26 49 2.010 2.214 1.722 - 2TET C27 50 2.119 2.131 1.694 - 2TET C28 51 2.194 2.146 1.566 - 2TET C29 52 2.338 2.124 1.547 - 2TET C30 53 2.388 2.161 1.423 - 2TET C31 54 2.311 2.204 1.316 - 2TET O4 55 2.381 2.240 1.204 - 2TET C32 56 2.312 2.330 1.116 - 2TET C33 57 2.170 2.205 1.331 - 2TET C34 58 2.116 2.173 1.456 - 2TET C35 59 2.429 2.085 1.648 - 2TET C36 60 2.520 1.982 1.628 - 2TET C37 61 2.618 1.950 1.722 - 2TET C38 62 2.621 2.025 1.840 - 2TET C39 63 2.537 2.130 1.864 - 2TET C40 64 2.447 2.168 1.762 - 2TET C41 65 2.547 2.216 1.994 - 2TET N2 66 2.410 2.258 2.041 - 2TET C42 67 2.619 2.350 1.971 - 2TET C43 68 2.153 2.038 1.796 - 2TET C44 69 2.077 2.029 1.914 - 2TET H20 70 1.842 2.262 1.842 - 2TET H21 71 1.979 2.280 1.642 - 2TET H22 72 2.493 2.150 1.406 - 2TET H23 73 2.258 2.267 1.045 - 2TET H24 74 2.382 2.392 1.060 - 2TET H25 75 2.235 2.389 1.167 - 2TET H26 76 2.099 2.224 1.252 - 2TET H27 77 2.008 2.178 1.471 - 2TET H28 78 2.514 1.914 1.543 - 2TET H29 79 2.689 1.870 1.702 - 2TET H30 80 2.693 2.001 1.917 - 2TET H31 81 2.392 2.260 1.775 - 2TET H32 82 2.597 2.155 2.069 - 2TET H33 83 2.340 2.299 1.979 - 2TET H34 84 2.643 2.394 2.068 - 2TET H35 85 2.560 2.410 1.900 - 2TET H36 86 2.714 2.326 1.923 - 2TET H37 87 2.245 1.982 1.790 - 2TET H38 88 2.110 1.954 1.985 - 3TET C45 89 2.382 2.278 2.173 - 3TET O5 90 2.469 2.253 2.258 - 3TET C46 91 2.260 2.347 2.215 - 3TET C47 92 2.146 2.361 2.131 - 3TET C48 93 2.033 2.423 2.181 - 3TET C49 94 2.028 2.478 2.310 - 3TET C50 95 1.908 2.543 2.366 - 3TET C51 96 1.855 2.524 2.493 - 3TET C52 97 1.743 2.605 2.524 - 3TET C53 98 1.685 2.697 2.435 - 3TET O6 99 1.567 2.769 2.459 - 3TET C54 100 1.508 2.768 2.594 - 3TET C55 101 1.744 2.708 2.310 - 3TET C56 102 1.846 2.628 2.276 - 3TET C57 103 1.905 2.417 2.585 - 3TET C58 104 1.917 2.446 2.722 - 3TET C59 105 1.951 2.349 2.817 - 3TET C60 106 1.961 2.220 2.771 - 3TET C61 107 1.935 2.179 2.639 - 3TET C62 108 1.907 2.282 2.545 - 3TET C63 109 1.940 2.032 2.602 - 3TET N3 110 2.046 2.006 2.507 - 3TET C64 111 1.807 1.988 2.536 - 3TET C65 112 2.140 2.464 2.391 - 3TET C66 113 2.256 2.399 2.345 - 3TET H39 114 2.138 2.328 2.027 - 3TET H40 115 1.943 2.424 2.122 - 3TET H41 116 1.702 2.598 2.624 - 3TET H42 117 1.574 2.822 2.662 - 3TET H43 118 1.480 2.671 2.638 - 3TET H44 119 1.418 2.829 2.592 - 3TET H45 120 1.699 2.776 2.239 - 3TET H46 121 1.885 2.634 2.175 - 3TET H47 122 1.897 2.548 2.754 - 3TET H48 123 1.962 2.379 2.921 - 3TET H49 124 1.970 2.144 2.849 - 3TET H50 125 1.893 2.258 2.440 - 3TET H51 126 1.953 1.971 2.692 - 3TET H52 127 2.031 2.028 2.408 - 3TET H53 128 1.798 1.879 2.536 - 3TET H54 129 1.798 2.028 2.434 - 3TET H55 130 1.721 2.023 2.594 - 3TET H56 131 2.139 2.502 2.492 - 3TET H57 132 2.342 2.389 2.412 - 4TET C67 133 2.160 1.929 2.536 - 4TET O7 134 2.186 1.900 2.653 - 4TET C68 135 2.263 1.901 2.434 - 4TET C69 136 2.254 1.959 2.309 - 4TET C70 137 2.345 1.928 2.207 - 4TET C71 138 2.443 1.830 2.225 - 4TET C72 139 2.531 1.780 2.115 - 4TET C73 140 2.670 1.761 2.125 - 4TET C74 141 2.740 1.708 2.014 - 4TET C75 142 2.678 1.661 1.898 - 4TET O8 143 2.738 1.592 1.792 - 4TET C76 144 2.881 1.605 1.789 - 4TET C77 145 2.542 1.684 1.886 - 4TET C78 146 2.472 1.737 1.995 - 4TET C79 147 2.750 1.804 2.238 - 4TET C80 148 2.842 1.720 2.305 - 4TET C81 149 2.930 1.769 2.400 - 4TET C82 150 2.931 1.906 2.433 - 4TET C83 151 2.834 1.988 2.378 - 4TET C84 152 2.740 1.935 2.281 - 4TET C85 153 2.832 2.136 2.408 - 4TET N4 154 2.718 2.183 2.471 - 4TET C86 155 2.856 2.221 2.279 - 4TET C87 156 2.453 1.769 2.352 - 4TET C88 157 2.366 1.802 2.455 - 4TET H58 158 2.172 2.022 2.276 - 4TET H59 159 2.333 1.980 2.112 - 4TET H60 160 2.847 1.709 2.027 - 4TET H61 161 2.925 1.571 1.695 - 4TET H62 162 2.923 1.534 1.861 - 4TET H63 163 2.918 1.706 1.813 - 4TET H64 164 2.481 1.645 1.806 - 4TET H65 165 2.368 1.766 1.974 - 4TET H66 166 2.839 1.616 2.271 - 4TET H67 167 3.004 1.709 2.452 - 4TET H68 168 3.003 1.943 2.506 - 4TET H69 169 2.657 1.996 2.243 - 4TET H70 170 2.916 2.163 2.473 - 4TET H71 171 2.632 2.191 2.417 - 4TET H72 172 2.947 2.191 2.226 - 4TET H73 173 2.859 2.325 2.309 - 4TET H74 174 2.766 2.205 2.219 - 4TET H75 175 2.531 1.693 2.358 - 4TET H76 176 2.366 1.747 2.549 - 5CAP C89 177 1.829 1.915 1.427 - 5CAP O9 178 1.745 1.948 1.541 - 5CAP H77 179 1.797 1.971 1.338 - 5CAP H78 180 1.830 1.808 1.404 - 5CAP H79 181 1.934 1.942 1.440 - 6CAP C90 182 2.917 2.313 2.864 - 6CAP C91 183 2.794 2.350 2.788 - 6CAP C92 184 2.787 2.501 2.759 - 6CAP C93 185 2.659 2.315 2.854 - 6CAP O10 186 2.813 2.279 2.663 - 6CAP C94 187 2.713 2.276 2.571 - 6CAP O11 188 2.626 2.361 2.550 - 6CAP H80 189 2.926 2.381 2.949 - 6CAP H81 190 2.999 2.337 2.796 - 6CAP H82 191 2.924 2.206 2.885 - 6CAP H83 192 2.692 2.530 2.714 - 6CAP H84 193 2.866 2.540 2.694 - 6CAP H85 194 2.803 2.557 2.851 - 6CAP H86 195 2.635 2.209 2.841 - 6CAP H87 196 2.666 2.344 2.959 - 6CAP H88 197 2.569 2.369 2.819 - 4.31424 4.31424 4.31424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12200.0 - 197 - 1TET C1 1 1.684 2.105 1.534 - 1TET O1 2 1.759 2.193 1.493 - 1TET C2 3 1.569 2.141 1.625 - 1TET C3 4 1.464 2.048 1.650 - 1TET C4 5 1.355 2.087 1.721 - 1TET C5 6 1.337 2.218 1.779 - 1TET C6 7 1.228 2.240 1.871 - 1TET C7 8 1.248 2.299 2.001 - 1TET C8 9 1.131 2.317 2.082 - 1TET C9 10 1.004 2.279 2.037 - 1TET O2 11 0.908 2.286 2.134 - 1TET C10 12 0.781 2.235 2.105 - 1TET C11 13 0.988 2.225 1.908 - 1TET C12 14 1.099 2.210 1.828 - 1TET C13 15 1.374 2.335 2.070 - 1TET C14 16 1.402 2.463 2.119 - 1TET C15 17 1.518 2.488 2.198 - 1TET C16 18 1.613 2.390 2.221 - 1TET C17 19 1.583 2.265 2.170 - 1TET C18 20 1.465 2.236 2.100 - 1TET C19 21 1.690 2.161 2.197 - 1TET N1 22 1.782 2.157 2.082 - 1TET C20 23 1.637 2.019 2.216 - 1TET C21 24 1.444 2.304 1.759 - 1TET C22 25 1.553 2.267 1.684 - 1TET H1 26 1.477 1.949 1.607 - 1TET H2 27 1.274 2.014 1.730 - 1TET H3 28 1.147 2.356 2.182 - 1TET H4 29 0.793 2.132 2.068 - 1TET H5 30 0.729 2.302 2.035 - 1TET H6 31 0.712 2.227 2.189 - 1TET H7 32 0.895 2.186 1.866 - 1TET H8 33 1.080 2.175 1.727 - 1TET H9 34 1.332 2.542 2.093 - 1TET H10 35 1.534 2.592 2.224 - 1TET H11 36 1.701 2.416 2.278 - 1TET H12 37 1.453 2.132 2.070 - 1TET H13 38 1.746 2.192 2.285 - 1TET H14 39 1.743 2.174 1.990 - 1TET H15 40 1.576 1.985 2.133 - 1TET H16 41 1.572 2.013 2.305 - 1TET H17 42 1.723 1.953 2.227 - 1TET H18 43 1.433 2.406 1.796 - 1TET H19 44 1.625 2.345 1.658 - 2TET C23 45 1.913 2.115 2.082 - 2TET O3 46 1.956 2.074 2.187 - 2TET C24 47 1.992 2.132 1.959 - 2TET C25 48 1.960 2.223 1.863 - 2TET C26 49 2.031 2.233 1.747 - 2TET C27 50 2.135 2.149 1.708 - 2TET C28 51 2.202 2.157 1.570 - 2TET C29 52 2.342 2.127 1.548 - 2TET C30 53 2.395 2.137 1.410 - 2TET C31 54 2.313 2.159 1.305 - 2TET O4 55 2.354 2.151 1.172 - 2TET C32 56 2.282 2.061 1.088 - 2TET C33 57 2.179 2.187 1.329 - 2TET C34 58 2.128 2.185 1.459 - 2TET C35 59 2.438 2.102 1.659 - 2TET C36 60 2.537 2.003 1.644 - 2TET C37 61 2.628 1.975 1.745 - 2TET C38 62 2.640 2.054 1.848 - 2TET C39 63 2.550 2.166 1.863 - 2TET C40 64 2.456 2.191 1.768 - 2TET C41 65 2.561 2.264 1.979 - 2TET N2 66 2.428 2.295 2.040 - 2TET C42 67 2.627 2.392 1.929 - 2TET C43 68 2.166 2.054 1.806 - 2TET C44 69 2.103 2.051 1.929 - 2TET H20 70 1.877 2.291 1.883 - 2TET H21 71 1.995 2.316 1.687 - 2TET H22 72 2.503 2.126 1.400 - 2TET H23 73 2.209 1.996 1.136 - 2TET H24 74 2.359 2.000 1.041 - 2TET H25 75 2.230 2.120 1.013 - 2TET H26 76 2.114 2.193 1.241 - 2TET H27 77 2.023 2.206 1.475 - 2TET H28 78 2.566 1.938 1.562 - 2TET H29 79 2.704 1.899 1.730 - 2TET H30 80 2.708 2.018 1.924 - 2TET H31 81 2.388 2.275 1.764 - 2TET H32 82 2.630 2.215 2.050 - 2TET H33 83 2.355 2.309 1.971 - 2TET H34 84 2.649 2.457 2.013 - 2TET H35 85 2.559 2.450 1.866 - 2TET H36 86 2.713 2.369 1.866 - 2TET H37 87 2.239 1.980 1.775 - 2TET H38 88 2.127 1.971 2.000 - 3TET C45 89 2.409 2.308 2.180 - 3TET O5 90 2.507 2.304 2.255 - 3TET C46 91 2.275 2.357 2.228 - 3TET C47 92 2.166 2.374 2.138 - 3TET C48 93 2.043 2.431 2.174 - 3TET C49 94 2.028 2.493 2.301 - 3TET C50 95 1.899 2.567 2.336 - 3TET C51 96 1.827 2.540 2.458 - 3TET C52 97 1.720 2.624 2.487 - 3TET C53 98 1.669 2.719 2.392 - 3TET O6 99 1.556 2.792 2.411 - 3TET C54 100 1.451 2.723 2.490 - 3TET C55 101 1.743 2.736 2.277 - 3TET C56 102 1.853 2.655 2.240 - 3TET C57 103 1.865 2.435 2.556 - 3TET C58 104 1.874 2.465 2.695 - 3TET C59 105 1.915 2.374 2.785 - 3TET C60 106 1.940 2.239 2.751 - 3TET C61 107 1.929 2.202 2.615 - 3TET C62 108 1.888 2.302 2.524 - 3TET C63 109 1.953 2.056 2.582 - 3TET N3 110 2.063 2.038 2.488 - 3TET C64 111 1.816 2.008 2.524 - 3TET C65 112 2.132 2.480 2.390 - 3TET C66 113 2.252 2.408 2.358 - 3TET H39 114 2.165 2.355 2.031 - 3TET H40 115 1.969 2.442 2.097 - 3TET H41 116 1.667 2.612 2.581 - 3TET H42 117 1.348 2.754 2.467 - 3TET H43 118 1.459 2.730 2.599 - 3TET H44 119 1.450 2.618 2.461 - 3TET H45 120 1.711 2.815 2.209 - 3TET H46 121 1.895 2.666 2.141 - 3TET H47 122 1.842 2.564 2.724 - 3TET H48 123 1.913 2.397 2.892 - 3TET H49 124 1.962 2.166 2.826 - 3TET H50 125 1.883 2.277 2.418 - 3TET H51 126 1.969 1.992 2.668 - 3TET H52 127 2.049 2.066 2.390 - 3TET H53 128 1.734 2.050 2.582 - 3TET H54 129 1.811 1.899 2.526 - 3TET H55 130 1.808 2.032 2.416 - 3TET H56 131 2.119 2.516 2.493 - 3TET H57 132 2.333 2.396 2.429 - 4TET C67 133 2.187 1.998 2.527 - 4TET O7 134 2.207 1.968 2.647 - 4TET C68 135 2.295 1.966 2.428 - 4TET C69 136 2.290 2.017 2.295 - 4TET C70 137 2.381 1.980 2.197 - 4TET C71 138 2.488 1.893 2.239 - 4TET C72 139 2.570 1.828 2.134 - 4TET C73 140 2.708 1.818 2.132 - 4TET C74 141 2.780 1.750 2.026 - 4TET C75 142 2.710 1.689 1.923 - 4TET O8 143 2.775 1.615 1.829 - 4TET C76 144 2.715 1.488 1.804 - 4TET C77 145 2.570 1.709 1.922 - 4TET C78 146 2.504 1.775 2.022 - 4TET C79 147 2.789 1.896 2.229 - 4TET C80 148 2.905 1.835 2.283 - 4TET C81 149 2.993 1.901 2.364 - 4TET C82 150 2.959 2.033 2.395 - 4TET C83 151 2.852 2.100 2.349 - 4TET C84 152 2.767 2.033 2.260 - 4TET C85 153 2.836 2.250 2.389 - 4TET N4 154 2.703 2.278 2.441 - 4TET C86 155 2.865 2.351 2.274 - 4TET C87 156 2.503 1.857 2.370 - 4TET C88 157 2.410 1.890 2.465 - 4TET H58 158 2.206 2.081 2.268 - 4TET H59 159 2.357 2.020 2.100 - 4TET H60 160 2.887 1.750 2.017 - 4TET H61 161 2.659 1.446 1.888 - 4TET H62 162 2.795 1.417 1.779 - 4TET H63 163 2.654 1.502 1.714 - 4TET H64 164 2.508 1.679 1.838 - 4TET H65 165 2.396 1.789 2.020 - 4TET H66 166 2.910 1.727 2.268 - 4TET H67 167 3.078 1.852 2.411 - 4TET H68 168 3.010 2.079 2.479 - 4TET H69 169 2.676 2.076 2.220 - 4TET H70 170 2.910 2.275 2.466 - 4TET H71 171 2.631 2.297 2.372 - 4TET H72 172 2.856 2.457 2.298 - 4TET H73 173 2.790 2.333 2.197 - 4TET H74 174 2.967 2.327 2.240 - 4TET H75 175 2.592 1.804 2.402 - 4TET H76 176 2.441 1.866 2.565 - 5CAP C89 177 1.818 1.939 1.437 - 5CAP O9 178 1.707 1.972 1.518 - 5CAP H77 179 1.801 1.985 1.339 - 5CAP H78 180 1.824 1.832 1.413 - 5CAP H79 181 1.916 1.966 1.476 - 6CAP C90 182 2.838 2.105 2.842 - 6CAP C91 183 2.703 2.149 2.785 - 6CAP C92 184 2.633 2.253 2.878 - 6CAP C93 185 2.612 2.028 2.773 - 6CAP O10 186 2.748 2.206 2.658 - 6CAP C94 187 2.662 2.256 2.568 - 6CAP O11 188 2.548 2.288 2.589 - 6CAP H80 189 2.832 2.088 2.951 - 6CAP H81 190 2.915 2.181 2.823 - 6CAP H82 191 2.872 2.017 2.788 - 6CAP H83 192 2.537 2.282 2.836 - 6CAP H84 193 2.692 2.344 2.893 - 6CAP H85 194 2.615 2.210 2.977 - 6CAP H86 195 2.520 2.064 2.725 - 6CAP H87 196 2.658 1.947 2.716 - 6CAP H88 197 2.597 1.992 2.875 - 4.31078 4.31078 4.31078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12400.0 - 197 - 1TET C1 1 1.628 2.130 1.519 - 1TET O1 2 1.687 2.224 1.480 - 1TET C2 3 1.525 2.160 1.622 - 1TET C3 4 1.423 2.065 1.644 - 1TET C4 5 1.326 2.089 1.742 - 1TET C5 6 1.323 2.220 1.799 - 1TET C6 7 1.210 2.243 1.894 - 1TET C7 8 1.229 2.285 2.030 - 1TET C8 9 1.115 2.312 2.109 - 1TET C9 10 0.986 2.301 2.065 - 1TET O2 11 0.884 2.336 2.144 - 1TET C10 12 0.766 2.392 2.083 - 1TET C11 13 0.968 2.263 1.932 - 1TET C12 14 1.079 2.240 1.847 - 1TET C13 15 1.364 2.298 2.094 - 1TET C14 16 1.397 2.407 2.169 - 1TET C15 17 1.509 2.414 2.247 - 1TET C16 18 1.601 2.312 2.254 - 1TET C17 19 1.577 2.199 2.176 - 1TET C18 20 1.461 2.196 2.097 - 1TET C19 21 1.679 2.083 2.178 - 1TET N1 22 1.773 2.118 2.075 - 1TET C20 23 1.621 1.944 2.146 - 1TET C21 24 1.420 2.315 1.781 - 1TET C22 25 1.519 2.285 1.687 - 1TET H1 26 1.428 1.967 1.599 - 1TET H2 27 1.249 2.016 1.769 - 1TET H3 28 1.130 2.347 2.211 - 1TET H4 29 0.693 2.413 2.162 - 1TET H5 30 0.714 2.322 2.018 - 1TET H6 31 0.801 2.479 2.026 - 1TET H7 32 0.871 2.261 1.882 - 1TET H8 33 1.049 2.222 1.745 - 1TET H9 34 1.334 2.495 2.171 - 1TET H10 35 1.523 2.503 2.307 - 1TET H11 36 1.690 2.334 2.314 - 1TET H12 37 1.450 2.113 2.028 - 1TET H13 38 1.724 2.077 2.277 - 1TET H14 39 1.733 2.163 1.991 - 1TET H15 40 1.593 1.925 2.042 - 1TET H16 41 1.530 1.940 2.208 - 1TET H17 42 1.681 1.858 2.175 - 1TET H18 43 1.406 2.409 1.833 - 1TET H19 44 1.590 2.367 1.678 - 2TET C23 45 1.903 2.072 2.070 - 2TET O3 46 1.954 2.019 2.168 - 2TET C24 47 1.960 2.089 1.940 - 2TET C25 48 1.931 2.202 1.862 - 2TET C26 49 2.003 2.224 1.743 - 2TET C27 50 2.099 2.133 1.691 - 2TET C28 51 2.152 2.156 1.556 - 2TET C29 52 2.288 2.131 1.521 - 2TET C30 53 2.323 2.151 1.388 - 2TET C31 54 2.232 2.197 1.294 - 2TET O4 55 2.265 2.209 1.165 - 2TET C32 56 2.401 2.235 1.124 - 2TET C33 57 2.100 2.220 1.324 - 2TET C34 58 2.056 2.196 1.457 - 2TET C35 59 2.398 2.094 1.620 - 2TET C36 60 2.488 1.996 1.594 - 2TET C37 61 2.577 1.944 1.694 - 2TET C38 62 2.590 2.012 1.814 - 2TET C39 63 2.511 2.125 1.840 - 2TET C40 64 2.419 2.160 1.740 - 2TET C41 65 2.520 2.200 1.965 - 2TET N2 66 2.391 2.232 2.027 - 2TET C42 67 2.589 2.327 1.937 - 2TET C43 68 2.129 2.022 1.771 - 2TET C44 69 2.055 2.000 1.892 - 2TET H20 70 1.852 2.269 1.894 - 2TET H21 71 1.981 2.310 1.681 - 2TET H22 72 2.425 2.135 1.357 - 2TET H23 73 2.445 2.310 1.191 - 2TET H24 74 2.396 2.284 1.027 - 2TET H25 75 2.463 2.147 1.106 - 2TET H26 76 2.031 2.252 1.247 - 2TET H27 77 1.951 2.212 1.480 - 2TET H28 78 2.489 1.943 1.500 - 2TET H29 79 2.632 1.852 1.676 - 2TET H30 80 2.655 1.976 1.893 - 2TET H31 81 2.355 2.247 1.754 - 2TET H32 82 2.571 2.136 2.039 - 2TET H33 83 2.305 2.241 1.973 - 2TET H34 84 2.608 2.377 2.033 - 2TET H35 85 2.522 2.387 1.875 - 2TET H36 86 2.684 2.307 1.885 - 2TET H37 87 2.198 1.946 1.738 - 2TET H38 88 2.083 1.909 1.945 - 3TET C45 89 2.384 2.273 2.157 - 3TET O5 90 2.482 2.263 2.235 - 3TET C46 91 2.259 2.335 2.206 - 3TET C47 92 2.140 2.347 2.133 - 3TET C48 93 2.025 2.405 2.183 - 3TET C49 94 2.023 2.469 2.308 - 3TET C50 95 1.901 2.537 2.346 - 3TET C51 96 1.833 2.516 2.472 - 3TET C52 97 1.723 2.600 2.495 - 3TET C53 98 1.678 2.696 2.403 - 3TET O6 99 1.569 2.773 2.442 - 3TET C54 100 1.528 2.888 2.370 - 3TET C55 101 1.751 2.717 2.286 - 3TET C56 102 1.862 2.637 2.253 - 3TET C57 103 1.873 2.413 2.573 - 3TET C58 104 1.879 2.457 2.705 - 3TET C59 105 1.913 2.368 2.804 - 3TET C60 106 1.947 2.238 2.769 - 3TET C61 107 1.964 2.194 2.637 - 3TET C62 108 1.926 2.285 2.543 - 3TET C63 109 2.003 2.050 2.598 - 3TET N3 110 2.114 2.040 2.510 - 3TET C64 111 1.880 1.971 2.552 - 3TET C65 112 2.140 2.460 2.381 - 3TET C66 113 2.248 2.385 2.343 - 3TET H39 114 2.130 2.298 2.037 - 3TET H40 115 1.938 2.410 2.118 - 3TET H41 116 1.673 2.602 2.591 - 3TET H42 117 1.485 2.868 2.272 - 3TET H43 118 1.612 2.956 2.358 - 3TET H44 119 1.456 2.931 2.441 - 3TET H45 120 1.718 2.792 2.214 - 3TET H46 121 1.904 2.647 2.154 - 3TET H47 122 1.846 2.557 2.731 - 3TET H48 123 1.912 2.395 2.909 - 3TET H49 124 1.970 2.171 2.851 - 3TET H50 125 1.932 2.247 2.441 - 3TET H51 126 2.028 2.001 2.693 - 3TET H52 127 2.098 2.069 2.414 - 3TET H53 128 1.845 2.009 2.455 - 3TET H54 129 1.796 1.983 2.621 - 3TET H55 130 1.901 1.864 2.544 - 3TET H56 131 2.144 2.501 2.482 - 3TET H57 132 2.335 2.366 2.405 - 4TET C67 133 2.236 1.979 2.540 - 4TET O7 134 2.263 1.956 2.660 - 4TET C68 135 2.334 1.942 2.433 - 4TET C69 136 2.315 1.965 2.299 - 4TET C70 137 2.404 1.921 2.199 - 4TET C71 138 2.515 1.847 2.232 - 4TET C72 139 2.600 1.785 2.127 - 4TET C73 140 2.741 1.796 2.138 - 4TET C74 141 2.816 1.717 2.048 - 4TET C75 142 2.756 1.636 1.949 - 4TET O8 143 2.830 1.565 1.855 - 4TET C76 144 2.940 1.487 1.907 - 4TET C77 145 2.617 1.636 1.938 - 4TET C78 146 2.542 1.706 2.030 - 4TET C79 147 2.815 1.886 2.236 - 4TET C80 148 2.935 1.836 2.297 - 4TET C81 149 3.008 1.923 2.375 - 4TET C82 150 2.966 2.047 2.408 - 4TET C83 151 2.846 2.103 2.348 - 4TET C84 152 2.772 2.021 2.259 - 4TET C85 153 2.820 2.254 2.380 - 4TET N4 154 2.682 2.266 2.425 - 4TET C86 155 2.850 2.349 2.261 - 4TET C87 156 2.538 1.825 2.367 - 4TET C88 157 2.452 1.873 2.468 - 4TET H58 158 2.226 2.020 2.269 - 4TET H59 159 2.378 1.944 2.096 - 4TET H60 160 2.923 1.727 2.061 - 4TET H61 161 2.909 1.386 1.932 - 4TET H62 162 2.982 1.530 1.999 - 4TET H63 163 3.017 1.482 1.828 - 4TET H64 164 2.567 1.586 1.856 - 4TET H65 165 2.435 1.700 2.019 - 4TET H66 166 2.984 1.743 2.268 - 4TET H67 167 3.109 1.909 2.413 - 4TET H68 168 3.031 2.113 2.465 - 4TET H69 169 2.686 2.061 2.206 - 4TET H70 170 2.895 2.282 2.456 - 4TET H71 171 2.609 2.251 2.355 - 4TET H72 172 2.955 2.360 2.233 - 4TET H73 173 2.811 2.447 2.288 - 4TET H74 174 2.786 2.320 2.177 - 4TET H75 175 2.624 1.762 2.392 - 4TET H76 176 2.468 1.845 2.571 - 5CAP C89 177 1.748 1.975 1.369 - 5CAP O9 178 1.651 1.997 1.473 - 5CAP H77 179 1.761 1.867 1.369 - 5CAP H78 180 1.844 2.022 1.389 - 5CAP H79 181 1.716 2.003 1.268 - 6CAP C90 182 2.818 2.194 2.884 - 6CAP C91 183 2.688 2.213 2.797 - 6CAP C92 184 2.610 2.326 2.860 - 6CAP C93 185 2.608 2.081 2.809 - 6CAP O10 186 2.731 2.239 2.652 - 6CAP C94 187 2.644 2.251 2.555 - 6CAP O11 188 2.522 2.242 2.570 - 6CAP H80 189 2.784 2.180 2.987 - 6CAP H81 190 2.893 2.274 2.889 - 6CAP H82 191 2.866 2.102 2.847 - 6CAP H83 192 2.661 2.417 2.832 - 6CAP H84 193 2.612 2.321 2.970 - 6CAP H85 194 2.507 2.339 2.824 - 6CAP H86 195 2.593 2.049 2.912 - 6CAP H87 196 2.505 2.091 2.774 - 6CAP H88 197 2.657 2.006 2.746 - 4.31589 4.31589 4.31589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12600.0 - 197 - 1TET C1 1 1.906 2.345 1.680 - 1TET O1 2 2.005 2.356 1.755 - 1TET C2 3 1.774 2.339 1.741 - 1TET C3 4 1.664 2.277 1.672 - 1TET C4 5 1.538 2.278 1.728 - 1TET C5 6 1.509 2.348 1.841 - 1TET C6 7 1.368 2.357 1.887 - 1TET C7 8 1.325 2.324 2.022 - 1TET C8 9 1.193 2.336 2.064 - 1TET C9 10 1.090 2.373 1.969 - 1TET O2 11 0.957 2.392 1.994 - 1TET C10 12 0.921 2.382 2.135 - 1TET C11 13 1.133 2.403 1.844 - 1TET C12 14 1.269 2.397 1.799 - 1TET C13 15 1.420 2.278 2.126 - 1TET C14 16 1.423 2.342 2.250 - 1TET C15 17 1.505 2.289 2.346 - 1TET C16 18 1.590 2.182 2.320 - 1TET C17 19 1.583 2.120 2.195 - 1TET C18 20 1.503 2.172 2.099 - 1TET C19 21 1.667 1.993 2.170 - 1TET N1 22 1.748 2.006 2.053 - 1TET C20 23 1.568 1.883 2.144 - 1TET C21 24 1.615 2.412 1.913 - 1TET C22 25 1.746 2.405 1.860 - 1TET H1 26 1.683 2.223 1.580 - 1TET H2 27 1.465 2.226 1.669 - 1TET H3 28 1.165 2.308 2.165 - 1TET H4 29 0.933 2.282 2.177 - 1TET H5 30 0.815 2.405 2.146 - 1TET H6 31 0.981 2.448 2.198 - 1TET H7 32 1.057 2.443 1.778 - 1TET H8 33 1.293 2.425 1.698 - 1TET H9 34 1.355 2.421 2.281 - 1TET H10 35 1.508 2.338 2.442 - 1TET H11 36 1.654 2.144 2.399 - 1TET H12 37 1.502 2.137 1.996 - 1TET H13 38 1.730 1.961 2.254 - 1TET H14 39 1.704 1.987 1.963 - 1TET H15 40 1.498 1.885 2.228 - 1TET H16 41 1.619 1.788 2.130 - 1TET H17 42 1.508 1.902 2.055 - 1TET H18 43 1.589 2.470 2.000 - 1TET H19 44 1.825 2.454 1.916 - 2TET C23 45 1.884 2.028 2.047 - 2TET O3 46 1.949 2.039 2.153 - 2TET C24 47 1.963 2.015 1.930 - 2TET C25 48 1.912 2.049 1.809 - 2TET C26 49 1.984 2.025 1.692 - 2TET C27 50 2.108 1.957 1.692 - 2TET C28 51 2.170 1.913 1.562 - 2TET C29 52 2.307 1.931 1.533 - 2TET C30 53 2.357 1.887 1.412 - 2TET C31 54 2.275 1.827 1.316 - 2TET O4 55 2.320 1.797 1.189 - 2TET C32 56 2.422 1.875 1.124 - 2TET C33 57 2.143 1.800 1.343 - 2TET C34 58 2.093 1.846 1.468 - 2TET C35 59 2.400 1.998 1.631 - 2TET C36 60 2.526 1.939 1.649 - 2TET C37 61 2.617 2.003 1.741 - 2TET C38 62 2.584 2.124 1.808 - 2TET C39 63 2.460 2.185 1.785 - 2TET C40 64 2.367 2.119 1.698 - 2TET C41 65 2.425 2.311 1.851 - 2TET N2 66 2.306 2.283 1.933 - 2TET C42 67 2.413 2.429 1.749 - 2TET C43 68 2.164 1.927 1.813 - 2TET C44 69 2.093 1.953 1.930 - 2TET H20 70 1.812 2.089 1.805 - 2TET H21 71 1.950 2.062 1.595 - 2TET H22 72 2.459 1.901 1.380 - 2TET H23 73 2.428 1.859 1.016 - 2TET H24 74 2.521 1.862 1.168 - 2TET H25 75 2.410 1.982 1.142 - 2TET H26 76 2.076 1.743 1.280 - 2TET H27 77 1.988 1.823 1.485 - 2TET H28 78 2.552 1.843 1.605 - 2TET H29 79 2.710 1.954 1.767 - 2TET H30 80 2.653 2.164 1.880 - 2TET H31 81 2.275 2.171 1.672 - 2TET H32 82 2.506 2.333 1.921 - 2TET H33 83 2.221 2.299 1.879 - 2TET H34 84 2.338 2.411 1.673 - 2TET H35 85 2.512 2.439 1.704 - 2TET H36 86 2.387 2.524 1.798 - 2TET H37 87 2.265 1.889 1.814 - 2TET H38 88 2.143 1.935 2.024 - 3TET C45 89 2.309 2.302 2.070 - 3TET O5 90 2.417 2.298 2.132 - 3TET C46 91 2.179 2.351 2.146 - 3TET C47 92 2.051 2.333 2.091 - 3TET C48 93 1.944 2.382 2.162 - 3TET C49 94 1.952 2.460 2.284 - 3TET C50 95 1.830 2.521 2.347 - 3TET C51 96 1.812 2.515 2.490 - 3TET C52 97 1.700 2.587 2.549 - 3TET C53 98 1.610 2.655 2.464 - 3TET O6 99 1.511 2.738 2.506 - 3TET C54 100 1.523 2.790 2.635 - 3TET C55 101 1.625 2.641 2.323 - 3TET C56 102 1.728 2.570 2.268 - 3TET C57 103 1.902 2.449 2.583 - 3TET C58 104 1.960 2.513 2.689 - 3TET C59 105 2.050 2.449 2.778 - 3TET C60 106 2.079 2.311 2.756 - 3TET C61 107 2.016 2.244 2.654 - 3TET C62 108 1.932 2.314 2.573 - 3TET C63 109 2.041 2.098 2.656 - 3TET N3 110 2.124 2.062 2.544 - 3TET C64 111 1.913 2.007 2.661 - 3TET C65 112 2.081 2.479 2.334 - 3TET C66 113 2.190 2.421 2.269 - 3TET H39 114 2.027 2.271 2.005 - 3TET H40 115 1.844 2.365 2.124 - 3TET H41 116 1.692 2.597 2.656 - 3TET H42 117 1.618 2.844 2.646 - 3TET H43 118 1.512 2.709 2.707 - 3TET H44 119 1.441 2.861 2.654 - 3TET H45 120 1.548 2.696 2.271 - 3TET H46 121 1.740 2.566 2.160 - 3TET H47 122 1.952 2.620 2.704 - 3TET H48 123 2.094 2.502 2.862 - 3TET H49 124 2.139 2.265 2.835 - 3TET H50 125 1.883 2.262 2.492 - 3TET H51 126 2.094 2.070 2.748 - 3TET H52 127 2.168 2.139 2.494 - 3TET H53 128 1.843 2.042 2.737 - 3TET H54 129 1.944 1.904 2.675 - 3TET H55 130 1.852 2.004 2.570 - 3TET H56 131 2.089 2.542 2.422 - 3TET H57 132 2.282 2.441 2.322 - 4TET C67 133 2.204 1.952 2.538 - 4TET O7 134 2.197 1.866 2.622 - 4TET C68 135 2.306 1.937 2.425 - 4TET C69 136 2.293 2.011 2.309 - 4TET C70 137 2.381 1.976 2.203 - 4TET C71 138 2.486 1.883 2.217 - 4TET C72 139 2.583 1.840 2.112 - 4TET C73 140 2.721 1.864 2.123 - 4TET C74 141 2.810 1.794 2.034 - 4TET C75 142 2.763 1.718 1.927 - 4TET O8 143 2.850 1.658 1.839 - 4TET C76 144 2.800 1.656 1.703 - 4TET C77 145 2.626 1.706 1.911 - 4TET C78 146 2.535 1.769 2.004 - 4TET C79 147 2.778 1.946 2.229 - 4TET C80 148 2.877 1.902 2.317 - 4TET C81 149 2.914 1.980 2.424 - 4TET C82 150 2.873 2.108 2.439 - 4TET C83 151 2.769 2.153 2.349 - 4TET C84 152 2.724 2.071 2.249 - 4TET C85 153 2.705 2.291 2.363 - 4TET N4 154 2.563 2.276 2.388 - 4TET C86 155 2.728 2.364 2.227 - 4TET C87 156 2.497 1.821 2.344 - 4TET C88 157 2.407 1.841 2.442 - 4TET H58 158 2.221 2.092 2.302 - 4TET H59 159 2.382 2.025 2.106 - 4TET H60 160 2.916 1.783 2.057 - 4TET H61 161 2.876 1.636 1.627 - 4TET H62 162 2.754 1.753 1.683 - 4TET H63 163 2.727 1.576 1.689 - 4TET H64 164 2.583 1.657 1.824 - 4TET H65 165 2.429 1.765 1.983 - 4TET H66 166 2.919 1.802 2.308 - 4TET H67 167 2.978 1.934 2.498 - 4TET H68 168 2.903 2.162 2.528 - 4TET H69 169 2.647 2.105 2.180 - 4TET H70 170 2.752 2.350 2.443 - 4TET H71 171 2.502 2.279 2.305 - 4TET H72 172 2.673 2.309 2.149 - 4TET H73 173 2.834 2.373 2.205 - 4TET H74 174 2.680 2.463 2.227 - 4TET H75 175 2.583 1.762 2.370 - 4TET H76 176 2.415 1.793 2.538 - 5CAP C89 177 2.020 2.395 1.481 - 5CAP O9 178 1.909 2.333 1.543 - 5CAP H77 179 2.015 2.367 1.376 - 5CAP H78 180 2.121 2.368 1.511 - 5CAP H79 181 2.013 2.504 1.487 - 6CAP C90 182 2.521 2.031 2.685 - 6CAP C91 183 2.555 2.175 2.727 - 6CAP C92 184 2.683 2.181 2.809 - 6CAP C93 185 2.439 2.231 2.809 - 6CAP O10 186 2.584 2.257 2.614 - 6CAP C94 187 2.503 2.252 2.508 - 6CAP O11 188 2.383 2.272 2.509 - 6CAP H80 189 2.429 2.030 2.627 - 6CAP H81 190 2.518 1.963 2.772 - 6CAP H82 191 2.604 1.987 2.631 - 6CAP H83 192 2.765 2.127 2.759 - 6CAP H84 193 2.670 2.132 2.906 - 6CAP H85 194 2.701 2.288 2.823 - 6CAP H86 195 2.460 2.338 2.824 - 6CAP H87 196 2.343 2.223 2.758 - 6CAP H88 197 2.426 2.178 2.904 - 4.32122 4.32122 4.32122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12800.0 - 197 - 1TET C1 1 1.911 2.402 1.660 - 1TET O1 2 1.996 2.439 1.739 - 1TET C2 3 1.772 2.392 1.705 - 1TET C3 4 1.689 2.295 1.650 - 1TET C4 5 1.561 2.277 1.692 - 1TET C5 6 1.516 2.346 1.805 - 1TET C6 7 1.371 2.331 1.838 - 1TET C7 8 1.320 2.318 1.974 - 1TET C8 9 1.182 2.302 1.992 - 1TET C9 10 1.093 2.283 1.881 - 1TET O2 11 0.967 2.252 1.909 - 1TET C10 12 0.895 2.184 1.807 - 1TET C11 13 1.143 2.304 1.757 - 1TET C12 14 1.278 2.326 1.735 - 1TET C13 15 1.401 2.317 2.093 - 1TET C14 16 1.386 2.418 2.192 - 1TET C15 17 1.480 2.430 2.296 - 1TET C16 18 1.581 2.337 2.310 - 1TET C17 19 1.597 2.235 2.219 - 1TET C18 20 1.511 2.229 2.109 - 1TET C19 21 1.712 2.131 2.232 - 1TET N1 22 1.791 2.119 2.111 - 1TET C20 23 1.657 2.005 2.291 - 1TET C21 24 1.600 2.433 1.873 - 1TET C22 25 1.728 2.463 1.821 - 1TET H1 26 1.721 2.237 1.565 - 1TET H2 27 1.502 2.206 1.636 - 1TET H3 28 1.150 2.283 2.094 - 1TET H4 29 0.960 2.099 1.780 - 1TET H5 30 0.872 2.247 1.722 - 1TET H6 31 0.804 2.138 1.847 - 1TET H7 32 1.076 2.305 1.671 - 1TET H8 33 1.314 2.333 1.633 - 1TET H9 34 1.306 2.491 2.186 - 1TET H10 35 1.463 2.503 2.374 - 1TET H11 36 1.647 2.343 2.396 - 1TET H12 37 1.522 2.157 2.028 - 1TET H13 38 1.784 2.173 2.304 - 1TET H14 39 1.742 2.115 2.023 - 1TET H15 40 1.602 2.019 2.385 - 1TET H16 41 1.734 1.928 2.307 - 1TET H17 42 1.583 1.962 2.222 - 1TET H18 43 1.562 2.476 1.964 - 1TET H19 44 1.789 2.537 1.872 - 2TET C23 45 1.922 2.077 2.110 - 2TET O3 46 1.977 2.043 2.213 - 2TET C24 47 1.985 2.041 1.984 - 2TET C25 48 1.935 2.092 1.863 - 2TET C26 49 1.990 2.057 1.741 - 2TET C27 50 2.094 1.969 1.733 - 2TET C28 51 2.162 1.948 1.601 - 2TET C29 52 2.301 1.970 1.583 - 2TET C30 53 2.355 1.941 1.455 - 2TET C31 54 2.283 1.900 1.343 - 2TET O4 55 2.348 1.866 1.227 - 2TET C32 56 2.267 1.851 1.110 - 2TET C33 57 2.143 1.888 1.364 - 2TET C34 58 2.086 1.913 1.489 - 2TET C35 59 2.395 2.027 1.676 - 2TET C36 60 2.521 1.979 1.699 - 2TET C37 61 2.609 2.044 1.782 - 2TET C38 62 2.579 2.163 1.840 - 2TET C39 63 2.457 2.216 1.806 - 2TET C40 64 2.360 2.148 1.728 - 2TET C41 65 2.417 2.355 1.861 - 2TET N2 66 2.298 2.358 1.951 - 2TET C42 67 2.385 2.447 1.752 - 2TET C43 68 2.146 1.926 1.857 - 2TET C44 69 2.088 1.952 1.979 - 2TET H20 70 1.843 2.150 1.861 - 2TET H21 71 1.952 2.108 1.652 - 2TET H22 72 2.463 1.931 1.446 - 2TET H23 73 2.329 1.838 1.020 - 2TET H24 74 2.206 1.940 1.092 - 2TET H25 75 2.197 1.767 1.121 - 2TET H26 76 2.082 1.853 1.281 - 2TET H27 77 1.980 1.894 1.503 - 2TET H28 78 2.550 1.886 1.652 - 2TET H29 79 2.705 1.999 1.794 - 2TET H30 80 2.650 2.208 1.908 - 2TET H31 81 2.270 2.198 1.698 - 2TET H32 82 2.507 2.397 1.906 - 2TET H33 83 2.208 2.384 1.910 - 2TET H34 84 2.301 2.408 1.692 - 2TET H35 85 2.472 2.458 1.687 - 2TET H36 86 2.350 2.542 1.791 - 2TET H37 87 2.239 1.869 1.858 - 2TET H38 88 2.136 1.906 2.065 - 3TET C45 89 2.306 2.355 2.089 - 3TET O5 90 2.421 2.343 2.135 - 3TET C46 91 2.191 2.387 2.174 - 3TET C47 92 2.059 2.385 2.122 - 3TET C48 93 1.952 2.417 2.203 - 3TET C49 94 1.977 2.461 2.334 - 3TET C50 95 1.873 2.523 2.418 - 3TET C51 96 1.853 2.504 2.556 - 3TET C52 97 1.754 2.574 2.626 - 3TET C53 98 1.664 2.663 2.560 - 3TET O6 99 1.563 2.731 2.624 - 3TET C54 100 1.479 2.650 2.713 - 3TET C55 101 1.688 2.686 2.427 - 3TET C56 102 1.784 2.620 2.352 - 3TET C57 103 1.928 2.411 2.638 - 3TET C58 104 1.996 2.456 2.745 - 3TET C59 105 2.072 2.366 2.818 - 3TET C60 106 2.078 2.234 2.782 - 3TET C61 107 2.002 2.182 2.682 - 3TET C62 108 1.931 2.270 2.604 - 3TET C63 109 2.002 2.037 2.646 - 3TET N3 110 2.095 2.018 2.536 - 3TET C64 111 1.872 1.969 2.609 - 3TET C65 112 2.105 2.457 2.385 - 3TET C66 113 2.214 2.425 2.305 - 3TET H39 114 2.042 2.361 2.018 - 3TET H40 115 1.855 2.411 2.155 - 3TET H41 116 1.740 2.564 2.733 - 3TET H42 117 1.458 2.554 2.666 - 3TET H43 118 1.387 2.703 2.742 - 3TET H44 119 1.542 2.621 2.798 - 3TET H45 120 1.619 2.746 2.369 - 3TET H46 121 1.791 2.637 2.245 - 3TET H47 122 1.984 2.560 2.773 - 3TET H48 123 2.129 2.400 2.904 - 3TET H49 124 2.152 2.176 2.837 - 3TET H50 125 1.870 2.242 2.519 - 3TET H51 126 2.030 1.984 2.737 - 3TET H52 127 2.076 2.065 2.447 - 3TET H53 128 1.822 2.015 2.524 - 3TET H54 129 1.809 1.970 2.699 - 3TET H55 130 1.889 1.864 2.583 - 3TET H56 131 2.123 2.485 2.488 - 3TET H57 132 2.312 2.417 2.350 - 4TET C67 133 2.206 1.932 2.540 - 4TET O7 134 2.216 1.863 2.640 - 4TET C68 135 2.292 1.921 2.422 - 4TET C69 136 2.294 2.009 2.308 - 4TET C70 137 2.386 1.986 2.202 - 4TET C71 138 2.466 1.869 2.193 - 4TET C72 139 2.558 1.832 2.083 - 4TET C73 140 2.699 1.850 2.090 - 4TET C74 141 2.775 1.782 1.995 - 4TET C75 142 2.724 1.713 1.890 - 4TET O8 143 2.815 1.666 1.796 - 4TET C76 144 2.766 1.578 1.693 - 4TET C77 145 2.584 1.712 1.880 - 4TET C78 146 2.495 1.774 1.976 - 4TET C79 147 2.760 1.924 2.195 - 4TET C80 148 2.847 1.862 2.283 - 4TET C81 149 2.874 1.923 2.408 - 4TET C82 150 2.841 2.059 2.421 - 4TET C83 151 2.762 2.121 2.319 - 4TET C84 152 2.722 2.052 2.210 - 4TET C85 153 2.736 2.270 2.336 - 4TET N4 154 2.597 2.277 2.373 - 4TET C86 155 2.769 2.335 2.203 - 4TET C87 156 2.463 1.778 2.302 - 4TET C88 157 2.384 1.810 2.415 - 4TET H58 158 2.230 2.096 2.294 - 4TET H59 159 2.389 2.058 2.120 - 4TET H60 160 2.883 1.794 1.999 - 4TET H61 161 2.852 1.521 1.657 - 4TET H62 162 2.722 1.639 1.613 - 4TET H63 163 2.694 1.506 1.734 - 4TET H64 164 2.537 1.644 1.810 - 4TET H65 165 2.388 1.758 1.970 - 4TET H66 166 2.881 1.760 2.268 - 4TET H67 167 2.930 1.866 2.481 - 4TET H68 168 2.870 2.110 2.512 - 4TET H69 169 2.657 2.103 2.139 - 4TET H70 170 2.800 2.317 2.412 - 4TET H71 171 2.530 2.297 2.298 - 4TET H72 172 2.687 2.326 2.131 - 4TET H73 173 2.856 2.296 2.149 - 4TET H74 174 2.791 2.441 2.218 - 4TET H75 175 2.524 1.689 2.296 - 4TET H76 176 2.386 1.738 2.496 - 5CAP C89 177 2.062 2.374 1.481 - 5CAP O9 178 1.931 2.347 1.536 - 5CAP H77 179 2.079 2.479 1.458 - 5CAP H78 180 2.076 2.310 1.393 - 5CAP H79 181 2.139 2.342 1.552 - 6CAP C90 182 2.519 2.059 2.711 - 6CAP C91 183 2.597 2.191 2.726 - 6CAP C92 184 2.728 2.162 2.806 - 6CAP C93 185 2.511 2.283 2.814 - 6CAP O10 186 2.639 2.245 2.597 - 6CAP C94 187 2.547 2.265 2.498 - 6CAP O11 188 2.424 2.275 2.508 - 6CAP H80 189 2.506 2.001 2.803 - 6CAP H81 190 2.565 1.996 2.635 - 6CAP H82 191 2.416 2.081 2.679 - 6CAP H83 192 2.789 2.090 2.752 - 6CAP H84 193 2.701 2.132 2.908 - 6CAP H85 194 2.776 2.259 2.818 - 6CAP H86 195 2.475 2.235 2.906 - 6CAP H87 196 2.569 2.368 2.850 - 6CAP H88 197 2.425 2.322 2.760 - 4.31341 4.31341 4.31341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 13400.0 - 197 - 1TET C1 1 1.920 1.867 1.664 - 1TET O1 2 2.022 1.837 1.723 - 1TET C2 3 1.790 1.838 1.738 - 1TET C3 4 1.769 1.728 1.820 - 1TET C4 5 1.650 1.711 1.891 - 1TET C5 6 1.540 1.793 1.881 - 1TET C6 7 1.423 1.765 1.957 - 1TET C7 8 1.372 1.859 2.055 - 1TET C8 9 1.261 1.830 2.131 - 1TET C9 10 1.199 1.705 2.123 - 1TET O2 11 1.093 1.675 2.210 - 1TET C10 12 1.050 1.539 2.204 - 1TET C11 13 1.241 1.611 2.021 - 1TET C12 14 1.358 1.642 1.950 - 1TET C13 15 1.441 1.978 2.091 - 1TET C14 16 1.383 2.106 2.068 - 1TET C15 17 1.458 2.218 2.095 - 1TET C16 18 1.590 2.201 2.142 - 1TET C17 19 1.649 2.080 2.165 - 1TET C18 20 1.576 1.971 2.133 - 1TET C19 21 1.800 2.069 2.203 - 1TET N1 22 1.883 2.126 2.094 - 1TET C20 23 1.843 1.928 2.228 - 1TET C21 24 1.564 1.899 1.799 - 1TET C22 25 1.680 1.917 1.725 - 1TET H1 26 1.852 1.658 1.829 - 1TET H2 27 1.639 1.621 1.950 - 1TET H3 28 1.219 1.908 2.194 - 1TET H4 29 1.134 1.471 2.225 - 1TET H5 30 0.999 1.511 2.112 - 1TET H6 31 0.980 1.525 2.287 - 1TET H7 32 1.192 1.515 2.002 - 1TET H8 33 1.389 1.577 1.870 - 1TET H9 34 1.285 2.116 2.024 - 1TET H10 35 1.416 2.318 2.088 - 1TET H11 36 1.644 2.294 2.155 - 1TET H12 37 1.625 1.875 2.145 - 1TET H13 38 1.809 2.119 2.300 - 1TET H14 39 1.882 2.077 2.004 - 1TET H15 40 1.776 1.878 2.301 - 1TET H16 41 1.946 1.929 2.264 - 1TET H17 42 1.845 1.876 2.133 - 1TET H18 43 1.484 1.971 1.787 - 1TET H19 44 1.693 2.011 1.671 - 2TET C23 45 1.942 2.254 2.092 - 2TET O3 46 1.938 2.328 2.187 - 2TET C24 47 2.007 2.299 1.963 - 2TET C25 48 2.022 2.434 1.939 - 2TET C26 49 2.077 2.472 1.818 - 2TET C27 50 2.108 2.378 1.718 - 2TET C28 51 2.176 2.425 1.594 - 2TET C29 52 2.294 2.362 1.539 - 2TET C30 53 2.354 2.402 1.419 - 2TET C31 54 2.289 2.490 1.340 - 2TET O4 55 2.348 2.511 1.220 - 2TET C32 56 2.281 2.602 1.124 - 2TET C33 57 2.182 2.561 1.392 - 2TET C34 58 2.124 2.528 1.520 - 2TET C35 59 2.370 2.258 1.613 - 2TET C36 60 2.380 2.125 1.563 - 2TET C37 61 2.421 2.023 1.646 - 2TET C38 62 2.472 2.050 1.776 - 2TET C39 63 2.486 2.181 1.822 - 2TET C40 64 2.426 2.281 1.744 - 2TET C41 65 2.551 2.215 1.957 - 2TET N2 66 2.459 2.310 2.028 - 2TET C42 67 2.687 2.285 1.949 - 2TET C43 68 2.087 2.242 1.746 - 2TET C44 69 2.044 2.205 1.870 - 2TET H20 70 1.988 2.510 2.007 - 2TET H21 71 2.107 2.575 1.797 - 2TET H22 72 2.444 2.349 1.387 - 2TET H23 73 2.265 2.701 1.169 - 2TET H24 74 2.182 2.566 1.098 - 2TET H25 75 2.341 2.610 1.032 - 2TET H26 76 2.140 2.645 1.338 - 2TET H27 77 2.034 2.575 1.555 - 2TET H28 78 2.349 2.108 1.460 - 2TET H29 79 2.420 1.924 1.602 - 2TET H30 80 2.505 1.963 1.831 - 2TET H31 81 2.423 2.384 1.777 - 2TET H32 82 2.552 2.124 2.017 - 2TET H33 83 2.389 2.362 1.974 - 2TET H34 84 2.730 2.312 2.046 - 2TET H35 85 2.673 2.379 1.893 - 2TET H36 86 2.753 2.225 1.887 - 2TET H37 87 2.105 2.171 1.666 - 2TET H38 88 2.041 2.098 1.888 - 3TET C45 89 2.446 2.320 2.166 - 3TET O5 90 2.519 2.256 2.242 - 3TET C46 91 2.353 2.418 2.217 - 3TET C47 92 2.265 2.492 2.135 - 3TET C48 93 2.187 2.598 2.179 - 3TET C49 94 2.194 2.642 2.308 - 3TET C50 95 2.123 2.761 2.345 - 3TET C51 96 2.057 2.780 2.467 - 3TET C52 97 1.990 2.903 2.486 - 3TET C53 98 2.000 3.014 2.401 - 3TET O6 99 1.927 3.128 2.428 - 3TET C54 100 1.929 3.233 2.329 - 3TET C55 101 2.082 2.999 2.285 - 3TET C56 102 2.139 2.875 2.264 - 3TET C57 103 2.023 2.674 2.560 - 3TET C58 104 2.021 2.702 2.698 - 3TET C59 105 1.989 2.608 2.792 - 3TET C60 106 1.955 2.484 2.751 - 3TET C61 107 1.951 2.447 2.619 - 3TET C62 108 1.985 2.546 2.520 - 3TET C63 109 1.916 2.300 2.576 - 3TET N3 110 2.009 2.240 2.481 - 3TET C64 111 1.770 2.288 2.516 - 3TET C65 112 2.274 2.561 2.397 - 3TET C66 113 2.355 2.460 2.352 - 3TET H39 114 2.254 2.462 2.032 - 3TET H40 115 2.124 2.652 2.109 - 3TET H41 116 1.929 2.922 2.573 - 3TET H42 117 1.858 3.312 2.361 - 3TET H43 118 1.890 3.210 2.229 - 3TET H44 119 2.026 3.279 2.313 - 3TET H45 120 2.101 3.081 2.216 - 3TET H46 121 2.208 2.862 2.181 - 3TET H47 122 2.064 2.797 2.731 - 3TET H48 123 1.986 2.629 2.899 - 3TET H49 124 1.932 2.414 2.832 - 3TET H50 125 1.969 2.525 2.415 - 3TET H51 126 1.914 2.240 2.668 - 3TET H52 127 2.008 2.285 2.390 - 3TET H53 128 1.747 2.182 2.501 - 3TET H54 129 1.756 2.355 2.430 - 3TET H55 130 1.700 2.326 2.592 - 3TET H56 131 2.278 2.592 2.500 - 3TET H57 132 2.420 2.410 2.423 - 4TET C67 133 2.094 2.132 2.507 - 4TET O7 134 2.088 2.078 2.618 - 4TET C68 135 2.160 2.061 2.398 - 4TET C69 136 2.174 2.113 2.268 - 4TET C70 137 2.229 2.035 2.160 - 4TET C71 138 2.271 1.901 2.178 - 4TET C72 139 2.329 1.812 2.068 - 4TET C73 140 2.443 1.725 2.087 - 4TET C74 141 2.497 1.658 1.977 - 4TET C75 142 2.437 1.655 1.855 - 4TET O8 143 2.486 1.571 1.759 - 4TET C76 144 2.403 1.545 1.645 - 4TET C77 145 2.321 1.733 1.842 - 4TET C78 146 2.267 1.817 1.943 - 4TET C79 147 2.521 1.730 2.208 - 4TET C80 148 2.559 1.612 2.271 - 4TET C81 149 2.636 1.616 2.386 - 4TET C82 150 2.678 1.729 2.446 - 4TET C83 151 2.647 1.853 2.383 - 4TET C84 152 2.567 1.851 2.264 - 4TET C85 153 2.694 1.981 2.445 - 4TET N4 154 2.584 2.075 2.471 - 4TET C86 155 2.793 2.052 2.356 - 4TET C87 156 2.249 1.850 2.304 - 4TET C88 157 2.189 1.927 2.411 - 4TET H58 158 2.146 2.217 2.250 - 4TET H59 159 2.249 2.076 2.061 - 4TET H60 160 2.586 1.601 2.000 - 4TET H61 161 2.455 1.472 1.582 - 4TET H62 162 2.384 1.630 1.579 - 4TET H63 163 2.306 1.503 1.669 - 4TET H64 164 2.261 1.743 1.751 - 4TET H65 165 2.176 1.874 1.922 - 4TET H66 166 2.535 1.511 2.239 - 4TET H67 167 2.660 1.526 2.440 - 4TET H68 168 2.736 1.731 2.538 - 4TET H69 169 2.551 1.947 2.217 - 4TET H70 170 2.747 1.956 2.537 - 4TET H71 171 2.548 2.131 2.394 - 4TET H72 172 2.870 2.104 2.413 - 4TET H73 173 2.744 2.124 2.289 - 4TET H74 174 2.842 1.976 2.295 - 4TET H75 175 2.277 1.747 2.322 - 4TET H76 176 2.165 1.875 2.504 - 5CAP C89 177 2.030 1.972 1.468 - 5CAP O9 178 1.910 1.933 1.540 - 5CAP H77 179 2.019 2.078 1.441 - 5CAP H78 180 2.028 1.922 1.370 - 5CAP H79 181 2.119 1.949 1.526 - 6CAP C90 182 2.325 2.348 2.714 - 6CAP C91 183 2.423 2.237 2.737 - 6CAP C92 184 2.355 2.140 2.838 - 6CAP C93 185 2.555 2.296 2.788 - 6CAP O10 186 2.426 2.174 2.610 - 6CAP C94 187 2.518 2.077 2.589 - 6CAP O11 188 2.555 2.000 2.678 - 6CAP H80 189 2.373 2.427 2.654 - 6CAP H81 190 2.277 2.391 2.802 - 6CAP H82 191 2.240 2.314 2.654 - 6CAP H83 192 2.262 2.105 2.792 - 6CAP H84 193 2.325 2.191 2.930 - 6CAP H85 194 2.419 2.054 2.857 - 6CAP H86 195 2.612 2.213 2.830 - 6CAP H87 196 2.605 2.353 2.710 - 6CAP H88 197 2.537 2.362 2.873 - 4.32192 4.32192 4.32192 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 13600.0 - 197 - 1TET C1 1 1.930 2.416 1.696 - 1TET O1 2 2.028 2.457 1.758 - 1TET C2 3 1.794 2.407 1.756 - 1TET C3 4 1.694 2.331 1.688 - 1TET C4 5 1.561 2.327 1.730 - 1TET C5 6 1.525 2.396 1.847 - 1TET C6 7 1.381 2.394 1.895 - 1TET C7 8 1.344 2.363 2.031 - 1TET C8 9 1.207 2.354 2.070 - 1TET C9 10 1.102 2.384 1.980 - 1TET O2 11 0.970 2.381 2.015 - 1TET C10 12 0.931 2.403 2.150 - 1TET C11 13 1.137 2.404 1.847 - 1TET C12 14 1.271 2.410 1.807 - 1TET C13 15 1.441 2.333 2.139 - 1TET C14 16 1.437 2.393 2.262 - 1TET C15 17 1.524 2.348 2.365 - 1TET C16 18 1.618 2.249 2.338 - 1TET C17 19 1.622 2.190 2.214 - 1TET C18 20 1.535 2.229 2.116 - 1TET C19 21 1.729 2.077 2.206 - 1TET N1 22 1.798 2.065 2.074 - 1TET C20 23 1.646 1.945 2.223 - 1TET C21 24 1.625 2.478 1.908 - 1TET C22 25 1.758 2.482 1.866 - 1TET H1 26 1.720 2.271 1.603 - 1TET H2 27 1.487 2.274 1.672 - 1TET H3 28 1.175 2.312 2.164 - 1TET H4 29 0.822 2.402 2.162 - 1TET H5 30 0.967 2.496 2.194 - 1TET H6 31 0.963 2.321 2.215 - 1TET H7 32 1.056 2.425 1.779 - 1TET H8 33 1.295 2.426 1.703 - 1TET H9 34 1.367 2.475 2.275 - 1TET H10 35 1.505 2.393 2.462 - 1TET H11 36 1.683 2.221 2.420 - 1TET H12 37 1.532 2.181 2.019 - 1TET H13 38 1.799 2.103 2.287 - 1TET H14 39 1.746 2.086 1.989 - 1TET H15 40 1.581 1.952 2.310 - 1TET H16 41 1.722 1.868 2.236 - 1TET H17 42 1.589 1.925 2.131 - 1TET H18 43 1.598 2.536 1.995 - 1TET H19 44 1.830 2.548 1.914 - 2TET C23 45 1.925 2.014 2.058 - 2TET O3 46 1.997 1.984 2.154 - 2TET C24 47 1.988 1.996 1.928 - 2TET C25 48 1.930 2.054 1.811 - 2TET C26 49 1.995 2.049 1.685 - 2TET C27 50 2.110 1.965 1.665 - 2TET C28 51 2.177 1.955 1.536 - 2TET C29 52 2.320 1.974 1.522 - 2TET C30 53 2.378 1.955 1.394 - 2TET C31 54 2.297 1.921 1.286 - 2TET O4 55 2.352 1.901 1.164 - 2TET C32 56 2.359 1.762 1.123 - 2TET C33 57 2.160 1.918 1.297 - 2TET C34 58 2.104 1.927 1.423 - 2TET C35 59 2.407 2.026 1.631 - 2TET C36 60 2.527 1.956 1.674 - 2TET C37 61 2.598 2.006 1.784 - 2TET C38 62 2.561 2.127 1.843 - 2TET C39 63 2.441 2.190 1.810 - 2TET C40 64 2.374 2.142 1.697 - 2TET C41 65 2.406 2.322 1.870 - 2TET N2 66 2.284 2.305 1.949 - 2TET C42 67 2.389 2.438 1.765 - 2TET C43 68 2.154 1.898 1.781 - 2TET C44 69 2.099 1.911 1.907 - 2TET H20 70 1.839 2.111 1.820 - 2TET H21 71 1.945 2.097 1.602 - 2TET H22 72 2.486 1.957 1.380 - 2TET H23 73 2.261 1.726 1.094 - 2TET H24 74 2.394 1.700 1.206 - 2TET H25 75 2.435 1.744 1.046 - 2TET H26 76 2.093 1.910 1.212 - 2TET H27 77 1.997 1.912 1.431 - 2TET H28 78 2.549 1.856 1.639 - 2TET H29 79 2.674 1.951 1.839 - 2TET H30 80 2.618 2.157 1.931 - 2TET H31 81 2.289 2.197 1.658 - 2TET H32 82 2.489 2.349 1.937 - 2TET H33 83 2.198 2.346 1.910 - 2TET H34 84 2.306 2.419 1.696 - 2TET H35 85 2.479 2.459 1.707 - 2TET H36 86 2.365 2.531 1.816 - 2TET H37 87 2.231 1.823 1.767 - 2TET H38 88 2.140 1.862 1.996 - 3TET C45 89 2.277 2.280 2.086 - 3TET O5 90 2.380 2.233 2.140 - 3TET C46 91 2.165 2.322 2.167 - 3TET C47 92 2.030 2.327 2.115 - 3TET C48 93 1.930 2.379 2.197 - 3TET C49 94 1.953 2.428 2.327 - 3TET C50 95 1.843 2.489 2.402 - 3TET C51 96 1.824 2.465 2.540 - 3TET C52 97 1.718 2.530 2.612 - 3TET C53 98 1.642 2.620 2.540 - 3TET O6 99 1.541 2.686 2.609 - 3TET C54 100 1.465 2.794 2.543 - 3TET C55 101 1.659 2.636 2.400 - 3TET C56 102 1.758 2.575 2.332 - 3TET C57 103 1.904 2.374 2.618 - 3TET C58 104 1.962 2.418 2.736 - 3TET C59 105 2.034 2.330 2.815 - 3TET C60 106 2.058 2.206 2.774 - 3TET C61 107 2.007 2.154 2.660 - 3TET C62 108 1.933 2.242 2.574 - 3TET C63 109 2.027 2.009 2.631 - 3TET N3 110 2.128 1.992 2.530 - 3TET C64 111 1.899 1.938 2.574 - 3TET C65 112 2.085 2.423 2.379 - 3TET C66 113 2.186 2.370 2.300 - 3TET H39 114 2.010 2.297 2.013 - 3TET H40 115 1.833 2.387 2.152 - 3TET H41 116 1.699 2.513 2.718 - 3TET H42 117 1.540 2.865 2.507 - 3TET H43 118 1.406 2.855 2.611 - 3TET H44 119 1.405 2.753 2.461 - 3TET H45 120 1.603 2.708 2.341 - 3TET H46 121 1.784 2.598 2.229 - 3TET H47 122 1.951 2.518 2.778 - 3TET H48 123 2.088 2.369 2.901 - 3TET H49 124 2.127 2.150 2.836 - 3TET H50 125 1.889 2.208 2.481 - 3TET H51 126 2.057 1.966 2.726 - 3TET H52 127 2.136 2.057 2.452 - 3TET H53 128 1.925 1.833 2.560 - 3TET H54 129 1.872 1.988 2.479 - 3TET H55 130 1.817 1.945 2.646 - 3TET H56 131 2.099 2.463 2.480 - 3TET H57 132 2.282 2.361 2.349 - 4TET C67 133 2.209 1.881 2.525 - 4TET O7 134 2.190 1.794 2.613 - 4TET C68 135 2.303 1.854 2.416 - 4TET C69 136 2.292 1.917 2.290 - 4TET C70 137 2.376 1.886 2.184 - 4TET C71 138 2.484 1.793 2.201 - 4TET C72 139 2.577 1.765 2.086 - 4TET C73 140 2.717 1.779 2.085 - 4TET C74 141 2.793 1.720 1.985 - 4TET C75 142 2.736 1.648 1.880 - 4TET O8 143 2.798 1.586 1.777 - 4TET C76 144 2.912 1.650 1.717 - 4TET C77 145 2.598 1.643 1.878 - 4TET C78 146 2.516 1.702 1.977 - 4TET C79 147 2.781 1.871 2.184 - 4TET C80 148 2.919 1.854 2.224 - 4TET C81 149 2.980 1.937 2.314 - 4TET C82 150 2.909 2.043 2.370 - 4TET C83 151 2.775 2.069 2.333 - 4TET C84 152 2.722 1.991 2.234 - 4TET C85 153 2.701 2.188 2.379 - 4TET N4 154 2.562 2.155 2.412 - 4TET C86 155 2.711 2.300 2.277 - 4TET C87 156 2.496 1.731 2.328 - 4TET C88 157 2.405 1.760 2.433 - 4TET H58 158 2.206 1.978 2.264 - 4TET H59 159 2.363 1.929 2.085 - 4TET H60 160 2.901 1.730 1.982 - 4TET H61 161 2.942 1.603 1.623 - 4TET H62 162 3.002 1.652 1.779 - 4TET H63 163 2.880 1.752 1.696 - 4TET H64 164 2.542 1.600 1.796 - 4TET H65 165 2.409 1.690 1.972 - 4TET H66 166 2.970 1.767 2.183 - 4TET H67 167 3.086 1.918 2.329 - 4TET H68 168 2.956 2.107 2.445 - 4TET H69 169 2.633 2.034 2.192 - 4TET H70 170 2.759 2.217 2.467 - 4TET H71 171 2.512 2.107 2.337 - 4TET H72 172 2.654 2.387 2.312 - 4TET H73 173 2.656 2.272 2.188 - 4TET H74 174 2.813 2.338 2.261 - 4TET H75 175 2.569 1.652 2.341 - 4TET H76 176 2.403 1.703 2.526 - 5CAP C89 177 2.060 2.359 1.511 - 5CAP O9 178 1.934 2.360 1.572 - 5CAP H77 179 2.128 2.305 1.579 - 5CAP H78 180 2.090 2.462 1.490 - 5CAP H79 181 2.059 2.304 1.417 - 6CAP C90 182 2.363 2.440 2.667 - 6CAP C91 183 2.475 2.354 2.704 - 6CAP C92 184 2.433 2.236 2.801 - 6CAP C93 185 2.585 2.440 2.765 - 6CAP O10 186 2.539 2.305 2.582 - 6CAP C94 187 2.483 2.213 2.501 - 6CAP O11 188 2.366 2.177 2.490 - 6CAP H80 189 2.330 2.499 2.753 - 6CAP H81 190 2.274 2.391 2.629 - 6CAP H82 191 2.393 2.510 2.589 - 6CAP H83 192 2.339 2.193 2.765 - 6CAP H84 193 2.407 2.272 2.901 - 6CAP H85 194 2.506 2.155 2.808 - 6CAP H86 195 2.551 2.501 2.849 - 6CAP H87 196 2.667 2.377 2.803 - 6CAP H88 197 2.627 2.508 2.689 - 4.31614 4.31614 4.31614 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 13800.0 - 197 - 1TET C1 1 1.917 1.876 1.593 - 1TET O1 2 2.004 1.795 1.571 - 1TET C2 3 1.796 1.839 1.664 - 1TET C3 4 1.771 1.711 1.725 - 1TET C4 5 1.651 1.689 1.797 - 1TET C5 6 1.549 1.787 1.797 - 1TET C6 7 1.425 1.752 1.875 - 1TET C7 8 1.369 1.824 1.983 - 1TET C8 9 1.246 1.783 2.037 - 1TET C9 10 1.193 1.661 1.998 - 1TET O2 11 1.095 1.604 2.069 - 1TET C10 12 1.093 1.460 2.072 - 1TET C11 13 1.246 1.589 1.890 - 1TET C12 14 1.361 1.635 1.828 - 1TET C13 15 1.435 1.953 2.029 - 1TET C14 16 1.357 2.068 2.032 - 1TET C15 17 1.407 2.189 2.077 - 1TET C16 18 1.536 2.197 2.137 - 1TET C17 19 1.619 2.084 2.133 - 1TET C18 20 1.569 1.960 2.079 - 1TET C19 21 1.762 2.092 2.198 - 1TET N1 22 1.848 2.134 2.085 - 1TET C20 23 1.812 1.958 2.264 - 1TET C21 24 1.563 1.907 1.735 - 1TET C22 25 1.685 1.929 1.666 - 1TET H1 26 1.848 1.635 1.723 - 1TET H2 27 1.643 1.594 1.849 - 1TET H3 28 1.206 1.838 2.121 - 1TET H4 29 1.196 1.423 2.082 - 1TET H5 30 1.045 1.422 1.980 - 1TET H6 31 1.036 1.428 2.159 - 1TET H7 32 1.194 1.501 1.857 - 1TET H8 33 1.404 1.573 1.752 - 1TET H9 34 1.256 2.067 1.992 - 1TET H10 35 1.340 2.274 2.088 - 1TET H11 36 1.569 2.289 2.183 - 1TET H12 37 1.634 1.874 2.088 - 1TET H13 38 1.759 2.168 2.277 - 1TET H14 39 1.823 2.092 1.996 - 1TET H15 40 1.738 1.927 2.339 - 1TET H16 41 1.911 1.967 2.307 - 1TET H17 42 1.823 1.883 2.185 - 1TET H18 43 1.490 1.987 1.747 - 1TET H19 44 1.696 2.032 1.635 - 2TET C23 45 1.912 2.252 2.071 - 2TET O3 46 1.914 2.326 2.170 - 2TET C24 47 1.983 2.292 1.947 - 2TET C25 48 2.008 2.425 1.921 - 2TET C26 49 2.075 2.463 1.805 - 2TET C27 50 2.112 2.375 1.705 - 2TET C28 51 2.181 2.417 1.583 - 2TET C29 52 2.289 2.339 1.530 - 2TET C30 53 2.347 2.368 1.411 - 2TET C31 54 2.310 2.484 1.338 - 2TET O4 55 2.374 2.512 1.220 - 2TET C32 56 2.352 2.643 1.170 - 2TET C33 57 2.202 2.560 1.393 - 2TET C34 58 2.144 2.528 1.512 - 2TET C35 59 2.357 2.229 1.609 - 2TET C36 60 2.366 2.096 1.553 - 2TET C37 61 2.428 1.998 1.633 - 2TET C38 62 2.469 2.024 1.761 - 2TET C39 63 2.455 2.154 1.821 - 2TET C40 64 2.405 2.254 1.737 - 2TET C41 65 2.512 2.174 1.965 - 2TET N2 66 2.426 2.280 2.031 - 2TET C42 67 2.653 2.229 1.958 - 2TET C43 68 2.082 2.240 1.733 - 2TET C44 69 2.017 2.199 1.849 - 2TET H20 70 1.973 2.502 1.990 - 2TET H21 71 2.091 2.568 1.787 - 2TET H22 72 2.426 2.312 1.363 - 2TET H23 73 2.445 2.671 1.122 - 2TET H24 74 2.332 2.720 1.246 - 2TET H25 75 2.276 2.640 1.092 - 2TET H26 76 2.162 2.645 1.339 - 2TET H27 77 2.052 2.577 1.547 - 2TET H28 78 2.326 2.073 1.455 - 2TET H29 79 2.435 1.893 1.607 - 2TET H30 80 2.513 1.943 1.819 - 2TET H31 81 2.401 2.357 1.773 - 2TET H32 82 2.511 2.077 2.015 - 2TET H33 83 2.369 2.335 1.967 - 2TET H34 84 2.691 2.249 2.058 - 2TET H35 85 2.667 2.314 1.890 - 2TET H36 86 2.713 2.147 1.918 - 2TET H37 87 2.109 2.161 1.663 - 2TET H38 88 2.000 2.094 1.871 - 3TET C45 89 2.435 2.304 2.168 - 3TET O5 90 2.500 2.229 2.243 - 3TET C46 91 2.358 2.414 2.229 - 3TET C47 92 2.278 2.501 2.148 - 3TET C48 93 2.216 2.616 2.206 - 3TET C49 94 2.231 2.646 2.341 - 3TET C50 95 2.173 2.768 2.390 - 3TET C51 96 2.118 2.778 2.521 - 3TET C52 97 2.090 2.909 2.568 - 3TET C53 98 2.102 3.026 2.486 - 3TET O6 99 2.067 3.156 2.522 - 3TET C54 100 1.940 3.166 2.585 - 3TET C55 101 2.152 3.008 2.358 - 3TET C56 102 2.195 2.883 2.314 - 3TET C57 103 2.096 2.666 2.617 - 3TET C58 104 2.129 2.671 2.753 - 3TET C59 105 2.092 2.563 2.837 - 3TET C60 106 2.010 2.462 2.786 - 3TET C61 107 1.983 2.453 2.645 - 3TET C62 108 2.025 2.558 2.563 - 3TET C63 109 1.906 2.335 2.594 - 3TET N3 110 1.987 2.256 2.500 - 3TET C64 111 1.767 2.367 2.522 - 3TET C65 112 2.310 2.559 2.420 - 3TET C66 113 2.368 2.443 2.368 - 3TET H39 114 2.255 2.487 2.044 - 3TET H40 115 2.157 2.678 2.140 - 3TET H41 116 2.063 2.934 2.670 - 3TET H42 117 1.953 3.143 2.691 - 3TET H43 118 1.865 3.101 2.542 - 3TET H44 119 1.905 3.270 2.574 - 3TET H45 120 2.157 3.092 2.288 - 3TET H46 121 2.245 2.875 2.218 - 3TET H47 122 2.180 2.760 2.789 - 3TET H48 123 2.116 2.565 2.943 - 3TET H49 124 1.963 2.394 2.857 - 3TET H50 125 1.997 2.554 2.459 - 3TET H51 126 1.880 2.272 2.679 - 3TET H52 127 2.004 2.292 2.406 - 3TET H53 128 1.784 2.438 2.440 - 3TET H54 129 1.693 2.403 2.594 - 3TET H55 130 1.731 2.274 2.475 - 3TET H56 131 2.332 2.576 2.525 - 3TET H57 132 2.423 2.383 2.439 - 4TET C67 133 2.050 2.139 2.529 - 4TET O7 134 2.030 2.080 2.639 - 4TET C68 135 2.128 2.070 2.420 - 4TET C69 136 2.156 2.129 2.303 - 4TET C70 137 2.218 2.056 2.199 - 4TET C71 138 2.247 1.921 2.217 - 4TET C72 139 2.287 1.845 2.099 - 4TET C73 140 2.395 1.753 2.101 - 4TET C74 141 2.418 1.678 1.985 - 4TET C75 142 2.345 1.694 1.868 - 4TET O8 143 2.377 1.616 1.760 - 4TET C76 144 2.292 1.622 1.645 - 4TET C77 145 2.246 1.795 1.864 - 4TET C78 146 2.219 1.864 1.981 - 4TET C79 147 2.480 1.740 2.218 - 4TET C80 148 2.503 1.620 2.284 - 4TET C81 149 2.591 1.605 2.390 - 4TET C82 150 2.663 1.718 2.430 - 4TET C83 151 2.641 1.842 2.371 - 4TET C84 152 2.546 1.853 2.264 - 4TET C85 153 2.708 1.975 2.418 - 4TET N4 154 2.614 2.071 2.461 - 4TET C86 155 2.795 2.041 2.316 - 4TET C87 156 2.231 1.862 2.347 - 4TET C88 157 2.174 1.939 2.449 - 4TET H58 158 2.132 2.233 2.282 - 4TET H59 159 2.244 2.098 2.102 - 4TET H60 160 2.504 1.611 1.980 - 4TET H61 161 2.188 1.609 1.675 - 4TET H62 162 2.317 1.546 1.571 - 4TET H63 163 2.316 1.719 1.602 - 4TET H64 164 2.189 1.816 1.775 - 4TET H65 165 2.134 1.930 1.979 - 4TET H66 166 2.457 1.528 2.250 - 4TET H67 167 2.601 1.513 2.445 - 4TET H68 168 2.743 1.703 2.502 - 4TET H69 169 2.533 1.943 2.206 - 4TET H70 170 2.767 1.941 2.503 - 4TET H71 171 2.567 2.112 2.380 - 4TET H72 172 2.884 2.087 2.360 - 4TET H73 173 2.741 2.109 2.249 - 4TET H74 174 2.836 1.964 2.250 - 4TET H75 175 2.261 1.759 2.365 - 4TET H76 176 2.170 1.898 2.549 - 5CAP C89 177 2.008 2.040 1.436 - 5CAP O9 178 1.927 2.007 1.558 - 5CAP H77 179 1.963 1.991 1.350 - 5CAP H78 180 2.111 2.005 1.448 - 5CAP H79 181 2.014 2.149 1.421 - 6CAP C90 182 2.389 2.387 2.722 - 6CAP C91 183 2.460 2.254 2.743 - 6CAP C92 184 2.364 2.160 2.797 - 6CAP C93 185 2.577 2.281 2.833 - 6CAP O10 186 2.499 2.204 2.611 - 6CAP C94 187 2.574 2.094 2.593 - 6CAP O11 188 2.621 2.021 2.680 - 6CAP H80 189 2.455 2.465 2.686 - 6CAP H81 190 2.347 2.426 2.816 - 6CAP H82 191 2.307 2.368 2.652 - 6CAP H83 192 2.324 2.191 2.894 - 6CAP H84 193 2.405 2.061 2.817 - 6CAP H85 194 2.286 2.148 2.722 - 6CAP H86 195 2.627 2.188 2.861 - 6CAP H87 196 2.644 2.348 2.778 - 6CAP H88 197 2.548 2.340 2.921 - 4.33174 4.33174 4.33174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14000.0 - 197 - 1TET C1 1 1.925 1.861 1.599 - 1TET O1 2 2.002 1.770 1.594 - 1TET C2 3 1.811 1.844 1.692 - 1TET C3 4 1.793 1.725 1.766 - 1TET C4 5 1.677 1.700 1.844 - 1TET C5 6 1.574 1.798 1.850 - 1TET C6 7 1.450 1.752 1.906 - 1TET C7 8 1.369 1.831 1.996 - 1TET C8 9 1.233 1.799 2.019 - 1TET C9 10 1.178 1.680 1.970 - 1TET O2 11 1.049 1.644 2.003 - 1TET C10 12 1.033 1.502 2.024 - 1TET C11 13 1.254 1.603 1.880 - 1TET C12 14 1.383 1.642 1.849 - 1TET C13 15 1.424 1.953 2.056 - 1TET C14 16 1.357 2.072 2.046 - 1TET C15 17 1.410 2.190 2.099 - 1TET C16 18 1.537 2.183 2.159 - 1TET C17 19 1.612 2.068 2.168 - 1TET C18 20 1.555 1.955 2.110 - 1TET C19 21 1.755 2.068 2.228 - 1TET N1 22 1.845 2.106 2.119 - 1TET C20 23 1.804 1.941 2.295 - 1TET C21 24 1.601 1.922 1.789 - 1TET C22 25 1.717 1.949 1.711 - 1TET H1 26 1.867 1.647 1.753 - 1TET H2 27 1.677 1.607 1.901 - 1TET H3 28 1.175 1.856 2.091 - 1TET H4 29 1.103 1.460 2.095 - 1TET H5 30 1.046 1.449 1.929 - 1TET H6 31 0.935 1.482 2.070 - 1TET H7 32 1.213 1.519 1.827 - 1TET H8 33 1.439 1.578 1.782 - 1TET H9 34 1.258 2.074 2.001 - 1TET H10 35 1.344 2.275 2.082 - 1TET H11 36 1.580 2.275 2.195 - 1TET H12 37 1.619 1.868 2.114 - 1TET H13 38 1.751 2.142 2.308 - 1TET H14 39 1.835 2.063 2.028 - 1TET H15 40 1.733 1.911 2.371 - 1TET H16 41 1.901 1.954 2.344 - 1TET H17 42 1.820 1.861 2.222 - 1TET H18 43 1.529 2.002 1.802 - 1TET H19 44 1.722 2.047 1.663 - 2TET C23 45 1.884 2.241 2.100 - 2TET O3 46 1.858 2.326 2.183 - 2TET C24 47 1.951 2.285 1.974 - 2TET C25 48 1.990 2.420 1.951 - 2TET C26 49 2.062 2.458 1.839 - 2TET C27 50 2.078 2.370 1.728 - 2TET C28 51 2.145 2.421 1.606 - 2TET C29 52 2.262 2.357 1.560 - 2TET C30 53 2.326 2.401 1.440 - 2TET C31 54 2.277 2.514 1.378 - 2TET O4 55 2.345 2.560 1.269 - 2TET C32 56 2.451 2.655 1.294 - 2TET C33 57 2.169 2.583 1.436 - 2TET C34 58 2.101 2.540 1.546 - 2TET C35 59 2.331 2.253 1.632 - 2TET C36 60 2.329 2.123 1.582 - 2TET C37 61 2.392 2.023 1.654 - 2TET C38 62 2.456 2.053 1.777 - 2TET C39 63 2.453 2.183 1.832 - 2TET C40 64 2.391 2.283 1.755 - 2TET C41 65 2.527 2.210 1.965 - 2TET N2 66 2.453 2.309 2.036 - 2TET C42 67 2.668 2.248 1.923 - 2TET C43 68 2.035 2.235 1.745 - 2TET C44 69 1.969 2.190 1.862 - 2TET H20 70 1.975 2.484 2.038 - 2TET H21 71 2.096 2.560 1.831 - 2TET H22 72 2.413 2.350 1.400 - 2TET H23 73 2.413 2.731 1.363 - 2TET H24 74 2.470 2.710 1.202 - 2TET H25 75 2.538 2.599 1.326 - 2TET H26 76 2.154 2.682 1.395 - 2TET H27 77 2.023 2.603 1.589 - 2TET H28 78 2.276 2.113 1.488 - 2TET H29 79 2.387 1.921 1.613 - 2TET H30 80 2.504 1.969 1.827 - 2TET H31 81 2.378 2.386 1.784 - 2TET H32 82 2.542 2.124 2.030 - 2TET H33 83 2.431 2.390 1.977 - 2TET H34 84 2.716 2.161 1.874 - 2TET H35 85 2.728 2.278 2.009 - 2TET H36 86 2.661 2.327 1.847 - 2TET H37 87 2.041 2.168 1.661 - 2TET H38 88 1.935 2.089 1.875 - 3TET C45 89 2.431 2.316 2.175 - 3TET O5 90 2.473 2.221 2.239 - 3TET C46 91 2.365 2.431 2.238 - 3TET C47 92 2.292 2.524 2.158 - 3TET C48 93 2.222 2.630 2.222 - 3TET C49 94 2.235 2.657 2.356 - 3TET C50 95 2.167 2.782 2.409 - 3TET C51 96 2.082 2.785 2.526 - 3TET C52 97 2.023 2.913 2.562 - 3TET C53 98 2.042 3.027 2.487 - 3TET O6 99 1.999 3.147 2.537 - 3TET C54 100 1.939 3.225 2.437 - 3TET C55 101 2.123 3.021 2.372 - 3TET C56 102 2.187 2.900 2.339 - 3TET C57 103 2.061 2.670 2.617 - 3TET C58 104 2.093 2.688 2.753 - 3TET C59 105 2.067 2.581 2.838 - 3TET C60 106 2.010 2.465 2.798 - 3TET C61 107 1.984 2.446 2.660 - 3TET C62 108 2.010 2.551 2.572 - 3TET C63 109 1.930 2.309 2.606 - 3TET N3 110 2.012 2.244 2.512 - 3TET C64 111 1.786 2.314 2.549 - 3TET C65 112 2.310 2.568 2.431 - 3TET C66 113 2.369 2.458 2.371 - 3TET H39 114 2.290 2.516 2.050 - 3TET H40 115 2.159 2.687 2.155 - 3TET H41 116 1.965 2.921 2.654 - 3TET H42 117 2.016 3.293 2.399 - 3TET H43 118 1.862 3.282 2.488 - 3TET H44 119 1.889 3.169 2.357 - 3TET H45 120 2.140 3.113 2.317 - 3TET H46 121 2.252 2.899 2.251 - 3TET H47 122 2.140 2.782 2.782 - 3TET H48 123 2.087 2.584 2.945 - 3TET H49 124 1.988 2.382 2.864 - 3TET H50 125 1.994 2.542 2.465 - 3TET H51 126 1.926 2.240 2.692 - 3TET H52 127 2.040 2.297 2.429 - 3TET H53 128 1.788 2.357 2.448 - 3TET H54 129 1.718 2.363 2.620 - 3TET H55 130 1.770 2.206 2.543 - 3TET H56 131 2.317 2.584 2.539 - 3TET H57 132 2.418 2.396 2.447 - 4TET C67 133 2.069 2.117 2.524 - 4TET O7 134 2.046 2.046 2.620 - 4TET C68 135 2.149 2.058 2.407 - 4TET C69 136 2.154 2.112 2.275 - 4TET C70 137 2.215 2.046 2.164 - 4TET C71 138 2.270 1.921 2.182 - 4TET C72 139 2.308 1.835 2.077 - 4TET C73 140 2.430 1.766 2.067 - 4TET C74 141 2.447 1.691 1.947 - 4TET C75 142 2.359 1.680 1.844 - 4TET O8 143 2.403 1.618 1.731 - 4TET C76 144 2.310 1.606 1.623 - 4TET C77 145 2.234 1.739 1.859 - 4TET C78 146 2.209 1.811 1.977 - 4TET C79 147 2.534 1.761 2.167 - 4TET C80 148 2.581 1.635 2.219 - 4TET C81 149 2.680 1.639 2.315 - 4TET C82 150 2.735 1.756 2.369 - 4TET C83 151 2.682 1.880 2.324 - 4TET C84 152 2.590 1.880 2.224 - 4TET C85 153 2.730 2.008 2.393 - 4TET N4 154 2.621 2.084 2.446 - 4TET C86 155 2.815 2.094 2.300 - 4TET C87 156 2.270 1.866 2.311 - 4TET C88 157 2.211 1.934 2.416 - 4TET H58 158 2.124 2.214 2.252 - 4TET H59 159 2.225 2.096 2.069 - 4TET H60 160 2.544 1.646 1.929 - 4TET H61 161 2.357 1.548 1.542 - 4TET H62 162 2.285 1.702 1.576 - 4TET H63 163 2.220 1.553 1.658 - 4TET H64 164 2.171 1.741 1.771 - 4TET H65 165 2.112 1.861 1.980 - 4TET H66 166 2.547 1.540 2.180 - 4TET H67 167 2.710 1.541 2.352 - 4TET H68 168 2.816 1.759 2.440 - 4TET H69 169 2.558 1.980 2.199 - 4TET H70 170 2.792 1.980 2.479 - 4TET H71 171 2.568 2.142 2.379 - 4TET H72 172 2.746 2.116 2.218 - 4TET H73 173 2.900 2.041 2.257 - 4TET H74 174 2.842 2.189 2.347 - 4TET H75 175 2.315 1.769 2.324 - 4TET H76 176 2.210 1.887 2.515 - 5CAP C89 177 1.997 1.964 1.393 - 5CAP O9 178 1.916 1.968 1.512 - 5CAP H77 179 1.980 2.059 1.342 - 5CAP H78 180 1.973 1.880 1.328 - 5CAP H79 181 2.106 1.955 1.407 - 6CAP C90 182 2.324 2.302 2.725 - 6CAP C91 183 2.428 2.192 2.728 - 6CAP C92 184 2.357 2.055 2.769 - 6CAP C93 185 2.524 2.238 2.840 - 6CAP O10 186 2.494 2.188 2.600 - 6CAP C94 187 2.588 2.095 2.577 - 6CAP O11 188 2.638 2.019 2.656 - 6CAP H80 189 2.367 2.395 2.688 - 6CAP H81 190 2.285 2.318 2.826 - 6CAP H82 191 2.236 2.277 2.666 - 6CAP H83 192 2.286 2.073 2.850 - 6CAP H84 193 2.428 1.981 2.810 - 6CAP H85 194 2.303 2.009 2.686 - 6CAP H86 195 2.474 2.254 2.936 - 6CAP H87 196 2.596 2.158 2.863 - 6CAP H88 197 2.578 2.329 2.812 - 4.32423 4.32423 4.32423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14200.0 - 197 - 1TET C1 1 1.697 2.086 1.556 - 1TET O1 2 1.756 2.180 1.503 - 1TET C2 3 1.579 2.110 1.637 - 1TET C3 4 1.474 2.019 1.653 - 1TET C4 5 1.361 2.041 1.737 - 1TET C5 6 1.334 2.166 1.792 - 1TET C6 7 1.216 2.192 1.872 - 1TET C7 8 1.228 2.265 1.993 - 1TET C8 9 1.113 2.289 2.065 - 1TET C9 10 0.985 2.251 2.026 - 1TET O2 11 0.873 2.290 2.104 - 1TET C10 12 0.745 2.237 2.066 - 1TET C11 13 0.977 2.179 1.903 - 1TET C12 14 1.092 2.149 1.827 - 1TET C13 15 1.359 2.310 2.055 - 1TET C14 16 1.372 2.440 2.092 - 1TET C15 17 1.496 2.485 2.144 - 1TET C16 18 1.599 2.400 2.169 - 1TET C17 19 1.581 2.267 2.153 - 1TET C18 20 1.462 2.221 2.095 - 1TET C19 21 1.692 2.173 2.183 - 1TET N1 22 1.766 2.153 2.061 - 1TET C20 23 1.648 2.029 2.232 - 1TET C21 24 1.433 2.262 1.770 - 1TET C22 25 1.548 2.233 1.697 - 1TET H1 26 1.490 1.917 1.619 - 1TET H2 27 1.294 1.956 1.750 - 1TET H3 28 1.118 2.354 2.152 - 1TET H4 29 0.661 2.274 2.127 - 1TET H5 30 0.743 2.128 2.063 - 1TET H6 31 0.719 2.276 1.967 - 1TET H7 32 0.881 2.158 1.855 - 1TET H8 33 1.088 2.113 1.725 - 1TET H9 34 1.298 2.517 2.075 - 1TET H10 35 1.505 2.591 2.167 - 1TET H11 36 1.687 2.440 2.218 - 1TET H12 37 1.443 2.116 2.077 - 1TET H13 38 1.760 2.215 2.256 - 1TET H14 39 1.730 2.182 1.971 - 1TET H15 40 1.582 2.040 2.319 - 1TET H16 41 1.740 1.985 2.267 - 1TET H17 42 1.603 1.962 2.158 - 1TET H18 43 1.430 2.360 1.818 - 1TET H19 44 1.623 2.312 1.694 - 2TET C23 45 1.892 2.099 2.052 - 2TET O3 46 1.952 2.065 2.153 - 2TET C24 47 1.965 2.101 1.922 - 2TET C25 48 1.940 2.207 1.830 - 2TET C26 49 2.014 2.220 1.714 - 2TET C27 50 2.119 2.132 1.688 - 2TET C28 51 2.198 2.155 1.565 - 2TET C29 52 2.335 2.122 1.543 - 2TET C30 53 2.391 2.136 1.416 - 2TET C31 54 2.316 2.162 1.301 - 2TET O4 55 2.381 2.153 1.174 - 2TET C32 56 2.312 2.201 1.060 - 2TET C33 57 2.180 2.191 1.319 - 2TET C34 58 2.121 2.197 1.447 - 2TET C35 59 2.427 2.090 1.652 - 2TET C36 60 2.505 1.976 1.637 - 2TET C37 61 2.605 1.955 1.734 - 2TET C38 62 2.614 2.041 1.844 - 2TET C39 63 2.527 2.148 1.858 - 2TET C40 64 2.436 2.175 1.761 - 2TET C41 65 2.546 2.251 1.974 - 2TET N2 66 2.417 2.287 2.034 - 2TET C42 67 2.622 2.374 1.921 - 2TET C43 68 2.147 2.035 1.780 - 2TET C44 69 2.070 2.011 1.892 - 2TET H20 70 1.862 2.280 1.850 - 2TET H21 71 1.987 2.308 1.658 - 2TET H22 72 2.494 2.112 1.386 - 2TET H23 73 2.209 2.162 1.052 - 2TET H24 74 2.361 2.171 0.968 - 2TET H25 75 2.314 2.310 1.072 - 2TET H26 76 2.115 2.204 1.233 - 2TET H27 77 2.015 2.218 1.448 - 2TET H28 78 2.495 1.902 1.558 - 2TET H29 79 2.667 1.867 1.730 - 2TET H30 80 2.690 2.027 1.920 - 2TET H31 81 2.363 2.253 1.778 - 2TET H32 82 2.611 2.201 2.047 - 2TET H33 83 2.332 2.290 1.979 - 2TET H34 84 2.554 2.433 1.859 - 2TET H35 85 2.709 2.336 1.867 - 2TET H36 86 2.659 2.434 2.005 - 2TET H37 87 2.235 1.971 1.777 - 2TET H38 88 2.101 1.934 1.962 - 3TET C45 89 2.403 2.328 2.172 - 3TET O5 90 2.508 2.330 2.244 - 3TET C46 91 2.270 2.375 2.223 - 3TET C47 92 2.156 2.355 2.149 - 3TET C48 93 2.043 2.424 2.178 - 3TET C49 94 2.028 2.507 2.292 - 3TET C50 95 1.908 2.578 2.332 - 3TET C51 96 1.834 2.566 2.448 - 3TET C52 97 1.713 2.633 2.467 - 3TET C53 98 1.662 2.720 2.369 - 3TET O6 99 1.545 2.795 2.369 - 3TET C54 100 1.459 2.783 2.485 - 3TET C55 101 1.740 2.737 2.251 - 3TET C56 102 1.859 2.662 2.228 - 3TET C57 103 1.876 2.469 2.553 - 3TET C58 104 1.869 2.511 2.688 - 3TET C59 105 1.884 2.425 2.799 - 3TET C60 106 1.929 2.300 2.768 - 3TET C61 107 1.944 2.252 2.635 - 3TET C62 108 1.922 2.335 2.526 - 3TET C63 109 1.981 2.104 2.622 - 3TET N3 110 2.106 2.099 2.543 - 3TET C64 111 1.869 2.042 2.543 - 3TET C65 112 2.142 2.521 2.373 - 3TET C66 113 2.266 2.458 2.332 - 3TET H39 114 2.150 2.295 2.058 - 3TET H40 115 1.950 2.424 2.120 - 3TET H41 116 1.660 2.607 2.557 - 3TET H42 117 1.366 2.838 2.467 - 3TET H43 118 1.500 2.831 2.574 - 3TET H44 119 1.437 2.678 2.503 - 3TET H45 120 1.710 2.807 2.174 - 3TET H46 121 1.924 2.675 2.142 - 3TET H47 122 1.827 2.610 2.707 - 3TET H48 123 1.873 2.459 2.902 - 3TET H49 124 1.940 2.231 2.851 - 3TET H50 125 1.934 2.299 2.424 - 3TET H51 126 1.991 2.056 2.719 - 3TET H52 127 2.101 2.121 2.444 - 3TET H53 128 1.860 2.083 2.441 - 3TET H54 129 1.778 2.058 2.600 - 3TET H55 130 1.889 1.938 2.519 - 3TET H56 131 2.144 2.577 2.466 - 3TET H57 132 2.357 2.474 2.389 - 4TET C67 133 2.219 2.029 2.575 - 4TET O7 134 2.229 1.981 2.686 - 4TET C68 135 2.311 1.977 2.469 - 4TET C69 136 2.303 2.018 2.334 - 4TET C70 137 2.388 1.966 2.235 - 4TET C71 138 2.478 1.864 2.267 - 4TET C72 139 2.558 1.810 2.160 - 4TET C73 140 2.701 1.809 2.154 - 4TET C74 141 2.767 1.747 2.042 - 4TET C75 142 2.693 1.684 1.946 - 4TET O8 143 2.766 1.633 1.844 - 4TET C76 144 2.711 1.542 1.750 - 4TET C77 145 2.552 1.673 1.955 - 4TET C78 146 2.490 1.747 2.056 - 4TET C79 147 2.783 1.889 2.246 - 4TET C80 148 2.907 1.839 2.281 - 4TET C81 149 2.997 1.916 2.358 - 4TET C82 150 2.962 2.050 2.392 - 4TET C83 151 2.836 2.106 2.362 - 4TET C84 152 2.748 2.027 2.282 - 4TET C85 153 2.810 2.245 2.406 - 4TET N4 154 2.680 2.250 2.467 - 4TET C86 155 2.817 2.340 2.289 - 4TET C87 156 2.494 1.827 2.400 - 4TET C88 157 2.412 1.888 2.501 - 4TET H58 158 2.228 2.089 2.301 - 4TET H59 159 2.383 2.002 2.133 - 4TET H60 160 2.874 1.757 2.029 - 4TET H61 161 2.633 1.480 1.794 - 4TET H62 162 2.787 1.478 1.701 - 4TET H63 163 2.668 1.603 1.672 - 4TET H64 164 2.490 1.622 1.883 - 4TET H65 165 2.382 1.741 2.054 - 4TET H66 166 2.932 1.738 2.254 - 4TET H67 167 3.095 1.874 2.379 - 4TET H68 168 3.032 2.107 2.452 - 4TET H69 169 2.655 2.066 2.244 - 4TET H70 170 2.887 2.262 2.482 - 4TET H71 171 2.610 2.221 2.399 - 4TET H72 172 2.914 2.338 2.241 - 4TET H73 173 2.799 2.442 2.322 - 4TET H74 174 2.752 2.299 2.212 - 4TET H75 175 2.569 1.753 2.429 - 4TET H76 176 2.417 1.852 2.604 - 5CAP C89 177 1.843 1.931 1.453 - 5CAP O9 178 1.744 1.957 1.550 - 5CAP H77 179 1.938 1.979 1.479 - 5CAP H78 180 1.819 1.975 1.355 - 5CAP H79 181 1.864 1.824 1.452 - 6CAP C90 182 2.882 2.068 2.834 - 6CAP C91 183 2.738 2.113 2.801 - 6CAP C92 184 2.700 2.210 2.912 - 6CAP C93 185 2.645 1.994 2.795 - 6CAP O10 186 2.756 2.181 2.677 - 6CAP C94 187 2.652 2.213 2.599 - 6CAP O11 188 2.541 2.232 2.645 - 6CAP H80 189 2.951 2.151 2.828 - 6CAP H81 190 2.906 1.996 2.754 - 6CAP H82 191 2.895 2.025 2.934 - 6CAP H83 192 2.699 2.157 3.008 - 6CAP H84 193 2.601 2.253 2.888 - 6CAP H85 194 2.775 2.289 2.908 - 6CAP H86 195 2.540 2.023 2.791 - 6CAP H87 196 2.653 1.936 2.703 - 6CAP H88 197 2.665 1.925 2.878 - 4.32142 4.32142 4.32142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14400.0 - 197 - 1TET C1 1 1.954 2.384 1.726 - 1TET O1 2 2.055 2.392 1.795 - 1TET C2 3 1.815 2.374 1.778 - 1TET C3 4 1.709 2.318 1.708 - 1TET C4 5 1.579 2.319 1.754 - 1TET C5 6 1.550 2.383 1.871 - 1TET C6 7 1.405 2.401 1.903 - 1TET C7 8 1.351 2.365 2.030 - 1TET C8 9 1.209 2.364 2.054 - 1TET C9 10 1.124 2.389 1.947 - 1TET O2 11 0.986 2.389 1.949 - 1TET C10 12 0.926 2.346 2.076 - 1TET C11 13 1.179 2.420 1.822 - 1TET C12 14 1.315 2.429 1.799 - 1TET C13 15 1.442 2.316 2.142 - 1TET C14 16 1.454 2.378 2.263 - 1TET C15 17 1.535 2.333 2.368 - 1TET C16 18 1.609 2.210 2.352 - 1TET C17 19 1.596 2.143 2.230 - 1TET C18 20 1.512 2.195 2.124 - 1TET C19 21 1.680 2.019 2.207 - 1TET N1 22 1.765 2.039 2.092 - 1TET C20 23 1.597 1.898 2.180 - 1TET C21 24 1.650 2.446 1.948 - 1TET C22 25 1.782 2.449 1.898 - 1TET H1 26 1.731 2.265 1.616 - 1TET H2 27 1.501 2.271 1.694 - 1TET H3 28 1.176 2.342 2.155 - 1TET H4 29 0.938 2.240 2.096 - 1TET H5 30 0.819 2.372 2.071 - 1TET H6 31 0.962 2.409 2.157 - 1TET H7 32 1.103 2.431 1.746 - 1TET H8 33 1.348 2.435 1.697 - 1TET H9 34 1.388 2.462 2.281 - 1TET H10 35 1.537 2.378 2.467 - 1TET H11 36 1.659 2.163 2.436 - 1TET H12 37 1.507 2.150 2.026 - 1TET H13 38 1.750 2.004 2.291 - 1TET H14 39 1.732 2.100 2.017 - 1TET H15 40 1.656 1.806 2.176 - 1TET H16 41 1.556 1.926 2.082 - 1TET H17 42 1.523 1.888 2.260 - 1TET H18 43 1.620 2.505 2.034 - 1TET H19 44 1.856 2.500 1.959 - 2TET C23 45 1.887 1.975 2.065 - 2TET O3 46 1.928 1.906 2.155 - 2TET C24 47 1.964 1.983 1.936 - 2TET C25 48 1.916 2.054 1.825 - 2TET C26 49 1.975 2.046 1.699 - 2TET C27 50 2.091 1.969 1.679 - 2TET C28 51 2.163 1.956 1.547 - 2TET C29 52 2.303 1.975 1.529 - 2TET C30 53 2.353 1.961 1.404 - 2TET C31 54 2.272 1.915 1.301 - 2TET O4 55 2.329 1.874 1.183 - 2TET C32 56 2.469 1.840 1.185 - 2TET C33 57 2.136 1.892 1.318 - 2TET C34 58 2.083 1.924 1.436 - 2TET C35 59 2.391 2.028 1.629 - 2TET C36 60 2.520 1.973 1.652 - 2TET C37 61 2.613 2.026 1.747 - 2TET C38 62 2.566 2.141 1.819 - 2TET C39 63 2.447 2.198 1.799 - 2TET C40 64 2.356 2.148 1.701 - 2TET C41 65 2.416 2.322 1.882 - 2TET N2 66 2.299 2.296 1.962 - 2TET C42 67 2.389 2.432 1.793 - 2TET C43 68 2.143 1.906 1.792 - 2TET C44 69 2.082 1.910 1.914 - 2TET H20 70 1.827 2.115 1.833 - 2TET H21 71 1.937 2.115 1.624 - 2TET H22 72 2.455 1.992 1.387 - 2TET H23 73 2.496 1.782 1.096 - 2TET H24 74 2.490 1.770 1.266 - 2TET H25 75 2.536 1.925 1.201 - 2TET H26 76 2.076 1.852 1.237 - 2TET H27 77 1.976 1.911 1.452 - 2TET H28 78 2.549 1.880 1.605 - 2TET H29 79 2.709 1.981 1.767 - 2TET H30 80 2.631 2.186 1.895 - 2TET H31 81 2.264 2.201 1.677 - 2TET H32 82 2.501 2.349 1.945 - 2TET H33 83 2.210 2.334 1.929 - 2TET H34 84 2.467 2.459 1.722 - 2TET H35 85 2.385 2.526 1.849 - 2TET H36 86 2.297 2.420 1.734 - 2TET H37 87 2.227 1.839 1.783 - 2TET H38 88 2.126 1.858 1.999 - 3TET C45 89 2.306 2.286 2.099 - 3TET O5 90 2.416 2.265 2.153 - 3TET C46 91 2.187 2.320 2.179 - 3TET C47 92 2.055 2.285 2.147 - 3TET C48 93 1.947 2.330 2.225 - 3TET C49 94 1.971 2.417 2.338 - 3TET C50 95 1.867 2.491 2.412 - 3TET C51 96 1.856 2.480 2.547 - 3TET C52 97 1.752 2.552 2.613 - 3TET C53 98 1.672 2.635 2.537 - 3TET O6 99 1.570 2.701 2.604 - 3TET C54 100 1.484 2.799 2.541 - 3TET C55 101 1.694 2.649 2.401 - 3TET C56 102 1.789 2.580 2.335 - 3TET C57 103 1.933 2.381 2.629 - 3TET C58 104 1.984 2.424 2.749 - 3TET C59 105 2.056 2.336 2.828 - 3TET C60 106 2.072 2.203 2.795 - 3TET C61 107 2.018 2.153 2.674 - 3TET C62 108 1.946 2.245 2.595 - 3TET C63 109 2.039 2.008 2.630 - 3TET N3 110 2.156 1.997 2.540 - 3TET C64 111 1.912 1.948 2.562 - 3TET C65 112 2.101 2.452 2.366 - 3TET C66 113 2.209 2.397 2.291 - 3TET H39 114 2.025 2.242 2.052 - 3TET H40 115 1.842 2.314 2.198 - 3TET H41 116 1.727 2.541 2.719 - 3TET H42 117 1.548 2.878 2.499 - 3TET H43 118 1.409 2.840 2.609 - 3TET H44 119 1.431 2.748 2.460 - 3TET H45 120 1.635 2.718 2.343 - 3TET H46 121 1.794 2.589 2.227 - 3TET H47 122 1.969 2.526 2.784 - 3TET H48 123 2.096 2.383 2.918 - 3TET H49 124 2.123 2.137 2.864 - 3TET H50 125 1.903 2.216 2.500 - 3TET H51 126 2.053 1.951 2.723 - 3TET H52 127 2.179 2.087 2.499 - 3TET H53 128 1.892 1.995 2.466 - 3TET H54 129 1.834 1.963 2.637 - 3TET H55 130 1.928 1.841 2.545 - 3TET H56 131 2.115 2.533 2.438 - 3TET H57 132 2.310 2.426 2.323 - 4TET C67 133 2.257 1.905 2.542 - 4TET O7 134 2.257 1.834 2.641 - 4TET C68 135 2.336 1.873 2.426 - 4TET C69 136 2.311 1.946 2.305 - 4TET C70 137 2.382 1.917 2.187 - 4TET C71 138 2.477 1.814 2.183 - 4TET C72 139 2.552 1.782 2.060 - 4TET C73 140 2.691 1.824 2.043 - 4TET C74 141 2.767 1.767 1.937 - 4TET C75 142 2.710 1.684 1.839 - 4TET O8 143 2.789 1.640 1.738 - 4TET C76 144 2.758 1.510 1.681 - 4TET C77 145 2.571 1.655 1.850 - 4TET C78 146 2.490 1.701 1.960 - 4TET C79 147 2.763 1.901 2.146 - 4TET C80 148 2.892 1.868 2.189 - 4TET C81 149 2.952 1.940 2.287 - 4TET C82 150 2.884 2.040 2.349 - 4TET C83 151 2.760 2.082 2.308 - 4TET C84 152 2.700 2.013 2.207 - 4TET C85 153 2.694 2.204 2.377 - 4TET N4 154 2.550 2.190 2.393 - 4TET C86 155 2.726 2.334 2.295 - 4TET C87 156 2.503 1.743 2.302 - 4TET C88 157 2.435 1.773 2.423 - 4TET H58 158 2.236 2.024 2.302 - 4TET H59 159 2.365 1.990 2.108 - 4TET H60 160 2.873 1.784 1.941 - 4TET H61 161 2.836 1.462 1.622 - 4TET H62 162 2.671 1.519 1.615 - 4TET H63 163 2.734 1.442 1.763 - 4TET H64 164 2.521 1.597 1.773 - 4TET H65 165 2.385 1.675 1.961 - 4TET H66 166 2.954 1.790 2.146 - 4TET H67 167 3.055 1.924 2.319 - 4TET H68 168 2.934 2.099 2.427 - 4TET H69 169 2.601 2.045 2.174 - 4TET H70 170 2.740 2.223 2.475 - 4TET H71 171 2.499 2.168 2.307 - 4TET H72 172 2.692 2.425 2.345 - 4TET H73 173 2.677 2.333 2.197 - 4TET H74 174 2.834 2.346 2.285 - 4TET H75 175 2.578 1.664 2.302 - 4TET H76 176 2.464 1.716 2.511 - 5CAP C89 177 2.071 2.405 1.512 - 5CAP O9 178 1.951 2.387 1.584 - 5CAP H77 179 2.127 2.490 1.550 - 5CAP H78 180 2.045 2.427 1.409 - 5CAP H79 181 2.123 2.308 1.519 - 6CAP C90 182 2.327 2.441 2.684 - 6CAP C91 183 2.455 2.354 2.707 - 6CAP C92 184 2.431 2.229 2.799 - 6CAP C93 185 2.561 2.447 2.774 - 6CAP O10 186 2.527 2.324 2.581 - 6CAP C94 187 2.470 2.245 2.484 - 6CAP O11 188 2.351 2.215 2.480 - 6CAP H80 189 2.247 2.386 2.634 - 6CAP H81 190 2.354 2.532 2.630 - 6CAP H82 191 2.278 2.477 2.775 - 6CAP H83 192 2.523 2.170 2.811 - 6CAP H84 193 2.360 2.160 2.753 - 6CAP H85 194 2.407 2.272 2.896 - 6CAP H86 195 2.525 2.471 2.875 - 6CAP H87 196 2.663 2.405 2.778 - 6CAP H88 197 2.571 2.540 2.719 - 4.32382 4.32382 4.32382 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14600.0 - 197 - 1TET C1 1 1.670 2.085 1.506 - 1TET O1 2 1.714 2.182 1.444 - 1TET C2 3 1.564 2.106 1.608 - 1TET C3 4 1.479 2.000 1.641 - 1TET C4 5 1.373 2.027 1.726 - 1TET C5 6 1.345 2.158 1.778 - 1TET C6 7 1.228 2.187 1.862 - 1TET C7 8 1.228 2.252 1.987 - 1TET C8 9 1.108 2.273 2.053 - 1TET C9 10 0.982 2.232 2.002 - 1TET O2 11 0.869 2.257 2.079 - 1TET C10 12 0.768 2.159 2.081 - 1TET C11 13 0.983 2.155 1.883 - 1TET C12 14 1.104 2.133 1.815 - 1TET C13 15 1.352 2.300 2.054 - 1TET C14 16 1.357 2.430 2.104 - 1TET C15 17 1.474 2.469 2.171 - 1TET C16 18 1.574 2.372 2.201 - 1TET C17 19 1.567 2.241 2.150 - 1TET C18 20 1.450 2.204 2.080 - 1TET C19 21 1.677 2.145 2.191 - 1TET N1 22 1.758 2.137 2.071 - 1TET C20 23 1.617 2.010 2.226 - 1TET C21 24 1.441 2.257 1.750 - 1TET C22 25 1.548 2.230 1.668 - 1TET H1 26 1.488 1.903 1.593 - 1TET H2 27 1.309 1.944 1.752 - 1TET H3 28 1.106 2.326 2.148 - 1TET H4 29 0.676 2.190 2.129 - 1TET H5 30 0.806 2.067 2.128 - 1TET H6 31 0.745 2.146 1.974 - 1TET H7 32 0.890 2.115 1.841 - 1TET H8 33 1.105 2.071 1.727 - 1TET H9 34 1.283 2.508 2.091 - 1TET H10 35 1.480 2.574 2.198 - 1TET H11 36 1.665 2.402 2.253 - 1TET H12 37 1.426 2.100 2.060 - 1TET H13 38 1.730 2.184 2.279 - 1TET H14 39 1.729 2.185 1.985 - 1TET H15 40 1.543 2.013 2.307 - 1TET H16 41 1.700 1.945 2.253 - 1TET H17 42 1.559 1.966 2.143 - 1TET H18 43 1.421 2.358 1.786 - 1TET H19 44 1.618 2.311 1.646 - 2TET C23 45 1.890 2.101 2.077 - 2TET O3 46 1.945 2.078 2.180 - 2TET C24 47 1.964 2.129 1.954 - 2TET C25 48 1.926 2.231 1.867 - 2TET C26 49 2.000 2.254 1.754 - 2TET C27 50 2.107 2.176 1.712 - 2TET C28 51 2.169 2.197 1.578 - 2TET C29 52 2.307 2.171 1.547 - 2TET C30 53 2.356 2.164 1.416 - 2TET C31 54 2.269 2.198 1.311 - 2TET O4 55 2.306 2.213 1.179 - 2TET C32 56 2.440 2.178 1.142 - 2TET C33 57 2.138 2.235 1.342 - 2TET C34 58 2.084 2.231 1.469 - 2TET C35 59 2.407 2.136 1.651 - 2TET C36 60 2.488 2.017 1.638 - 2TET C37 61 2.564 1.980 1.747 - 2TET C38 62 2.577 2.055 1.858 - 2TET C39 63 2.516 2.178 1.865 - 2TET C40 64 2.425 2.212 1.768 - 2TET C41 65 2.547 2.266 1.985 - 2TET N2 66 2.419 2.299 2.052 - 2TET C42 67 2.617 2.392 1.945 - 2TET C43 68 2.146 2.069 1.799 - 2TET C44 69 2.076 2.052 1.916 - 2TET H20 70 1.836 2.289 1.888 - 2TET H21 71 1.968 2.335 1.689 - 2TET H22 72 2.458 2.137 1.391 - 2TET H23 73 2.453 2.173 1.033 - 2TET H24 74 2.461 2.081 1.188 - 2TET H25 75 2.509 2.252 1.182 - 2TET H26 76 2.066 2.243 1.261 - 2TET H27 77 1.979 2.256 1.484 - 2TET H28 78 2.486 1.945 1.557 - 2TET H29 79 2.624 1.891 1.748 - 2TET H30 80 2.651 2.023 1.930 - 2TET H31 81 2.368 2.304 1.783 - 2TET H32 82 2.605 2.211 2.057 - 2TET H33 83 2.337 2.314 1.994 - 2TET H34 84 2.550 2.466 1.900 - 2TET H35 85 2.698 2.370 1.876 - 2TET H36 86 2.671 2.428 2.034 - 2TET H37 87 2.225 2.001 1.764 - 2TET H38 88 2.099 1.970 1.985 - 3TET C45 89 2.403 2.341 2.181 - 3TET O5 90 2.500 2.334 2.256 - 3TET C46 91 2.264 2.388 2.227 - 3TET C47 92 2.146 2.375 2.149 - 3TET C48 93 2.021 2.434 2.180 - 3TET C49 94 2.012 2.498 2.302 - 3TET C50 95 1.889 2.566 2.344 - 3TET C51 96 1.832 2.552 2.472 - 3TET C52 97 1.714 2.621 2.504 - 3TET C53 98 1.649 2.706 2.416 - 3TET O6 99 1.533 2.770 2.454 - 3TET C54 100 1.536 2.913 2.442 - 3TET C55 101 1.706 2.716 2.284 - 3TET C56 102 1.827 2.647 2.248 - 3TET C57 103 1.884 2.460 2.574 - 3TET C58 104 1.880 2.494 2.716 - 3TET C59 105 1.905 2.401 2.818 - 3TET C60 106 1.934 2.270 2.775 - 3TET C61 107 1.943 2.235 2.636 - 3TET C62 108 1.913 2.329 2.538 - 3TET C63 109 1.965 2.090 2.606 - 3TET N3 110 2.071 2.077 2.507 - 3TET C64 111 1.839 2.036 2.539 - 3TET C65 112 2.123 2.501 2.388 - 3TET C66 113 2.250 2.450 2.351 - 3TET H39 114 2.152 2.334 2.048 - 3TET H40 115 1.945 2.437 2.104 - 3TET H41 116 1.684 2.604 2.608 - 3TET H42 117 1.630 2.951 2.482 - 3TET H43 118 1.458 2.959 2.505 - 3TET H44 119 1.524 2.940 2.336 - 3TET H45 120 1.645 2.768 2.211 - 3TET H46 121 1.866 2.646 2.147 - 3TET H47 122 1.862 2.597 2.746 - 3TET H48 123 1.898 2.443 2.918 - 3TET H49 124 1.954 2.196 2.851 - 3TET H50 125 1.920 2.302 2.433 - 3TET H51 126 1.988 2.033 2.696 - 3TET H52 127 2.053 2.090 2.408 - 3TET H53 128 1.750 2.078 2.589 - 3TET H54 129 1.838 1.927 2.546 - 3TET H55 130 1.841 2.064 2.434 - 3TET H56 131 2.117 2.559 2.480 - 3TET H57 132 2.335 2.471 2.415 - 4TET C67 133 2.201 2.035 2.545 - 4TET O7 134 2.229 2.028 2.662 - 4TET C68 135 2.300 1.993 2.440 - 4TET C69 136 2.276 2.021 2.301 - 4TET C70 137 2.369 1.974 2.205 - 4TET C71 138 2.487 1.903 2.236 - 4TET C72 139 2.569 1.833 2.132 - 4TET C73 140 2.708 1.815 2.143 - 4TET C74 141 2.769 1.721 2.054 - 4TET C75 142 2.700 1.663 1.951 - 4TET O8 143 2.784 1.576 1.881 - 4TET C76 144 2.715 1.490 1.790 - 4TET C77 145 2.567 1.692 1.937 - 4TET C78 146 2.496 1.773 2.025 - 4TET C79 147 2.791 1.885 2.238 - 4TET C80 148 2.887 1.817 2.309 - 4TET C81 149 2.965 1.880 2.407 - 4TET C82 150 2.945 2.014 2.429 - 4TET C83 151 2.852 2.089 2.353 - 4TET C84 152 2.778 2.025 2.257 - 4TET C85 153 2.845 2.238 2.380 - 4TET N4 154 2.728 2.281 2.451 - 4TET C86 155 2.854 2.319 2.248 - 4TET C87 156 2.513 1.882 2.374 - 4TET C88 157 2.418 1.919 2.474 - 4TET H58 158 2.184 2.063 2.259 - 4TET H59 159 2.353 1.992 2.100 - 4TET H60 160 2.877 1.709 2.056 - 4TET H61 161 2.671 1.552 1.712 - 4TET H62 162 2.637 1.433 1.842 - 4TET H63 163 2.780 1.417 1.741 - 4TET H64 164 2.510 1.646 1.858 - 4TET H65 165 2.390 1.784 2.006 - 4TET H66 166 2.907 1.710 2.299 - 4TET H67 167 3.045 1.826 2.458 - 4TET H68 168 3.008 2.071 2.496 - 4TET H69 169 2.712 2.090 2.199 - 4TET H70 170 2.930 2.270 2.442 - 4TET H71 171 2.640 2.267 2.402 - 4TET H72 172 2.761 2.298 2.196 - 4TET H73 173 2.939 2.282 2.188 - 4TET H74 174 2.873 2.426 2.262 - 4TET H75 175 2.597 1.818 2.401 - 4TET H76 176 2.437 1.890 2.576 - 5CAP C89 177 1.819 1.930 1.398 - 5CAP O9 178 1.719 1.957 1.487 - 5CAP H77 179 1.827 1.821 1.385 - 5CAP H78 180 1.914 1.961 1.441 - 5CAP H79 181 1.803 1.977 1.300 - 6CAP C90 182 2.890 2.017 2.799 - 6CAP C91 183 2.762 2.110 2.775 - 6CAP C92 184 2.734 2.212 2.891 - 6CAP C93 185 2.642 2.013 2.754 - 6CAP O10 186 2.800 2.183 2.654 - 6CAP C94 187 2.706 2.249 2.585 - 6CAP O11 188 2.600 2.292 2.624 - 6CAP H80 189 2.874 1.962 2.892 - 6CAP H81 190 2.982 2.075 2.806 - 6CAP H82 191 2.909 1.945 2.719 - 6CAP H83 192 2.651 2.277 2.862 - 6CAP H84 193 2.822 2.271 2.916 - 6CAP H85 194 2.706 2.155 2.981 - 6CAP H86 195 2.658 1.929 2.688 - 6CAP H87 196 2.609 1.975 2.851 - 6CAP H88 197 2.556 2.069 2.715 - 4.31900 4.31900 4.31900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14800.0 - 197 - 1TET C1 1 1.664 2.095 1.520 - 1TET O1 2 1.745 2.180 1.496 - 1TET C2 3 1.551 2.122 1.619 - 1TET C3 4 1.463 2.025 1.657 - 1TET C4 5 1.350 2.051 1.737 - 1TET C5 6 1.331 2.180 1.780 - 1TET C6 7 1.219 2.218 1.865 - 1TET C7 8 1.230 2.292 1.986 - 1TET C8 9 1.113 2.332 2.061 - 1TET C9 10 0.984 2.302 2.010 - 1TET O2 11 0.866 2.318 2.082 - 1TET C10 12 0.872 2.417 2.194 - 1TET C11 13 0.977 2.232 1.889 - 1TET C12 14 1.091 2.193 1.818 - 1TET C13 15 1.360 2.318 2.049 - 1TET C14 16 1.385 2.442 2.114 - 1TET C15 17 1.504 2.460 2.189 - 1TET C16 18 1.597 2.354 2.200 - 1TET C17 19 1.574 2.231 2.137 - 1TET C18 20 1.464 2.217 2.058 - 1TET C19 21 1.678 2.126 2.163 - 1TET N1 22 1.758 2.113 2.041 - 1TET C20 23 1.623 1.989 2.197 - 1TET C21 24 1.430 2.279 1.757 - 1TET C22 25 1.536 2.251 1.672 - 1TET H1 26 1.462 1.930 1.605 - 1TET H2 27 1.272 1.979 1.756 - 1TET H3 28 1.127 2.376 2.159 - 1TET H4 29 0.768 2.429 2.228 - 1TET H5 30 0.911 2.514 2.164 - 1TET H6 31 0.926 2.388 2.284 - 1TET H7 32 0.881 2.208 1.843 - 1TET H8 33 1.090 2.129 1.730 - 1TET H9 34 1.312 2.524 2.117 - 1TET H10 35 1.518 2.555 2.240 - 1TET H11 36 1.689 2.369 2.255 - 1TET H12 37 1.448 2.121 2.009 - 1TET H13 38 1.742 2.146 2.250 - 1TET H14 39 1.714 2.128 1.951 - 1TET H15 40 1.552 1.951 2.124 - 1TET H16 41 1.565 1.997 2.289 - 1TET H17 42 1.702 1.917 2.220 - 1TET H18 43 1.420 2.380 1.794 - 1TET H19 44 1.606 2.330 1.646 - 2TET C23 45 1.890 2.074 2.039 - 2TET O3 46 1.944 2.038 2.142 - 2TET C24 47 1.963 2.086 1.911 - 2TET C25 48 1.919 2.181 1.818 - 2TET C26 49 1.990 2.198 1.697 - 2TET C27 50 2.103 2.120 1.665 - 2TET C28 51 2.180 2.148 1.535 - 2TET C29 52 2.315 2.112 1.514 - 2TET C30 53 2.368 2.124 1.386 - 2TET C31 54 2.298 2.180 1.277 - 2TET O4 55 2.343 2.186 1.142 - 2TET C32 56 2.454 2.108 1.115 - 2TET C33 57 2.169 2.226 1.309 - 2TET C34 58 2.110 2.207 1.434 - 2TET C35 59 2.403 2.070 1.622 - 2TET C36 60 2.479 1.949 1.610 - 2TET C37 61 2.567 1.914 1.716 - 2TET C38 62 2.575 1.992 1.829 - 2TET C39 63 2.513 2.119 1.835 - 2TET C40 64 2.429 2.156 1.732 - 2TET C41 65 2.528 2.209 1.952 - 2TET N2 66 2.398 2.251 2.011 - 2TET C42 67 2.618 2.325 1.907 - 2TET C43 68 2.143 2.025 1.760 - 2TET C44 69 2.071 2.000 1.878 - 2TET H20 70 1.835 2.248 1.837 - 2TET H21 71 1.959 2.283 1.639 - 2TET H22 72 2.473 2.100 1.367 - 2TET H23 73 2.441 2.004 1.146 - 2TET H24 74 2.541 2.153 1.163 - 2TET H25 75 2.480 2.106 1.008 - 2TET H26 76 2.106 2.271 1.233 - 2TET H27 77 2.005 2.236 1.434 - 2TET H28 78 2.467 1.882 1.525 - 2TET H29 79 2.618 1.818 1.713 - 2TET H30 80 2.643 1.960 1.907 - 2TET H31 81 2.377 2.251 1.728 - 2TET H32 82 2.583 2.154 2.028 - 2TET H33 83 2.314 2.211 1.970 - 2TET H34 84 2.574 2.391 1.832 - 2TET H35 85 2.709 2.296 1.852 - 2TET H36 86 2.646 2.385 1.994 - 2TET H37 87 2.224 1.958 1.734 - 2TET H38 88 2.102 1.924 1.950 - 3TET C45 89 2.382 2.305 2.135 - 3TET O5 90 2.484 2.335 2.190 - 3TET C46 91 2.249 2.350 2.194 - 3TET C47 92 2.132 2.362 2.123 - 3TET C48 93 2.012 2.416 2.170 - 3TET C49 94 2.005 2.467 2.303 - 3TET C50 95 1.880 2.534 2.353 - 3TET C51 96 1.826 2.520 2.485 - 3TET C52 97 1.719 2.598 2.518 - 3TET C53 98 1.665 2.693 2.431 - 3TET O6 99 1.549 2.766 2.456 - 3TET C54 100 1.497 2.771 2.587 - 3TET C55 101 1.728 2.716 2.309 - 3TET C56 102 1.830 2.634 2.268 - 3TET C57 103 1.875 2.422 2.579 - 3TET C58 104 1.911 2.463 2.708 - 3TET C59 105 1.953 2.373 2.809 - 3TET C60 106 1.966 2.238 2.772 - 3TET C61 107 1.937 2.196 2.639 - 3TET C62 108 1.893 2.291 2.549 - 3TET C63 109 1.948 2.052 2.599 - 3TET N3 110 2.058 2.049 2.505 - 3TET C64 111 1.821 1.997 2.539 - 3TET C65 112 2.125 2.449 2.381 - 3TET C66 113 2.238 2.393 2.331 - 3TET H39 114 2.131 2.330 2.018 - 3TET H40 115 1.927 2.430 2.105 - 3TET H41 116 1.675 2.584 2.616 - 3TET H42 117 1.401 2.823 2.591 - 3TET H43 118 1.556 2.840 2.651 - 3TET H44 119 1.485 2.672 2.630 - 3TET H45 120 1.692 2.785 2.233 - 3TET H46 121 1.865 2.649 2.167 - 3TET H47 122 1.906 2.568 2.734 - 3TET H48 123 1.990 2.406 2.906 - 3TET H49 124 1.997 2.164 2.845 - 3TET H50 125 1.891 2.256 2.445 - 3TET H51 126 1.972 1.994 2.689 - 3TET H52 127 2.031 2.040 2.407 - 3TET H53 128 1.732 2.020 2.599 - 3TET H54 129 1.825 1.889 2.526 - 3TET H55 130 1.806 2.043 2.441 - 3TET H56 131 2.123 2.479 2.484 - 3TET H57 132 2.328 2.385 2.393 - 4TET C67 133 2.188 2.029 2.541 - 4TET O7 134 2.219 2.033 2.658 - 4TET C68 135 2.285 1.983 2.439 - 4TET C69 136 2.280 2.017 2.301 - 4TET C70 137 2.377 1.966 2.214 - 4TET C71 138 2.484 1.887 2.251 - 4TET C72 139 2.579 1.828 2.158 - 4TET C73 140 2.720 1.828 2.172 - 4TET C74 141 2.801 1.750 2.087 - 4TET C75 142 2.745 1.674 1.987 - 4TET O8 143 2.836 1.609 1.906 - 4TET C76 144 2.789 1.555 1.779 - 4TET C77 145 2.603 1.665 1.973 - 4TET C78 146 2.522 1.744 2.055 - 4TET C79 147 2.798 1.901 2.268 - 4TET C80 148 2.904 1.852 2.345 - 4TET C81 149 2.987 1.932 2.424 - 4TET C82 150 2.965 2.066 2.433 - 4TET C83 151 2.860 2.127 2.375 - 4TET C84 152 2.779 2.042 2.291 - 4TET C85 153 2.835 2.280 2.399 - 4TET N4 154 2.698 2.308 2.427 - 4TET C86 155 2.874 2.349 2.269 - 4TET C87 156 2.499 1.865 2.389 - 4TET C88 157 2.402 1.916 2.481 - 4TET H58 158 2.202 2.085 2.269 - 4TET H59 159 2.365 2.003 2.113 - 4TET H60 160 2.908 1.768 2.091 - 4TET H61 161 2.761 1.452 1.804 - 4TET H62 162 2.880 1.555 1.719 - 4TET H63 163 2.721 1.604 1.709 - 4TET H64 164 2.556 1.598 1.902 - 4TET H65 165 2.414 1.741 2.039 - 4TET H66 166 2.923 1.746 2.350 - 4TET H67 167 3.067 1.896 2.486 - 4TET H68 168 3.031 2.130 2.491 - 4TET H69 169 2.693 2.089 2.241 - 4TET H70 170 2.902 2.319 2.476 - 4TET H71 171 2.630 2.321 2.352 - 4TET H72 172 2.888 2.457 2.281 - 4TET H73 173 2.791 2.334 2.200 - 4TET H74 174 2.966 2.300 2.234 - 4TET H75 175 2.580 1.806 2.428 - 4TET H76 176 2.432 1.895 2.583 - 5CAP C89 177 1.797 1.931 1.413 - 5CAP O9 178 1.666 1.972 1.465 - 5CAP H77 179 1.873 1.936 1.492 - 5CAP H78 180 1.840 1.993 1.333 - 5CAP H79 181 1.782 1.831 1.369 - 6CAP C90 182 2.815 2.132 2.833 - 6CAP C91 183 2.694 2.200 2.767 - 6CAP C92 184 2.619 2.285 2.868 - 6CAP C93 185 2.601 2.092 2.711 - 6CAP O10 186 2.744 2.283 2.658 - 6CAP C94 187 2.655 2.314 2.556 - 6CAP O11 188 2.543 2.359 2.573 - 6CAP H80 189 2.797 2.063 2.916 - 6CAP H81 190 2.871 2.214 2.880 - 6CAP H82 191 2.876 2.091 2.752 - 6CAP H83 192 2.520 2.314 2.834 - 6CAP H84 193 2.683 2.373 2.886 - 6CAP H85 194 2.611 2.231 2.963 - 6CAP H86 195 2.650 2.058 2.619 - 6CAP H87 196 2.588 2.009 2.781 - 6CAP H88 197 2.502 2.132 2.692 - 4.32841 4.32841 4.32841 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 15000.0 - 197 - 1TET C1 1 1.995 2.425 1.650 - 1TET O1 2 2.081 2.455 1.734 - 1TET C2 3 1.854 2.469 1.664 - 1TET C3 4 1.753 2.439 1.571 - 1TET C4 5 1.616 2.481 1.593 - 1TET C5 6 1.581 2.550 1.708 - 1TET C6 7 1.443 2.598 1.733 - 1TET C7 8 1.377 2.588 1.855 - 1TET C8 9 1.245 2.649 1.872 - 1TET C9 10 1.177 2.710 1.768 - 1TET O2 11 1.054 2.774 1.791 - 1TET C10 12 1.031 2.900 1.721 - 1TET C11 13 1.240 2.708 1.643 - 1TET C12 14 1.371 2.661 1.627 - 1TET C13 15 1.428 2.515 1.980 - 1TET C14 16 1.454 2.588 2.098 - 1TET C15 17 1.503 2.526 2.215 - 1TET C16 18 1.518 2.392 2.205 - 1TET C17 19 1.505 2.315 2.091 - 1TET C18 20 1.459 2.383 1.971 - 1TET C19 21 1.537 2.171 2.102 - 1TET N1 22 1.630 2.127 1.991 - 1TET C20 23 1.416 2.082 2.092 - 1TET C21 24 1.684 2.586 1.801 - 1TET C22 25 1.819 2.545 1.781 - 1TET H1 26 1.778 2.379 1.484 - 1TET H2 27 1.538 2.449 1.525 - 1TET H3 28 1.198 2.653 1.970 - 1TET H4 29 1.117 2.965 1.735 - 1TET H5 30 0.952 2.959 1.767 - 1TET H6 31 1.008 2.889 1.614 - 1TET H7 32 1.193 2.757 1.559 - 1TET H8 33 1.413 2.661 1.527 - 1TET H9 34 1.423 2.692 2.099 - 1TET H10 35 1.526 2.580 2.306 - 1TET H11 36 1.540 2.343 2.300 - 1TET H12 37 1.460 2.326 1.879 - 1TET H13 38 1.577 2.158 2.203 - 1TET H14 39 1.622 2.181 1.905 - 1TET H15 40 1.344 2.116 2.018 - 1TET H16 41 1.360 2.082 2.187 - 1TET H17 42 1.442 1.978 2.067 - 1TET H18 43 1.669 2.638 1.896 - 1TET H19 44 1.899 2.565 1.852 - 2TET C23 45 1.735 2.045 2.011 - 2TET O3 46 1.750 1.992 2.121 - 2TET C24 47 1.822 2.011 1.893 - 2TET C25 48 1.827 2.105 1.787 - 2TET C26 49 1.901 2.080 1.675 - 2TET C27 50 1.976 1.962 1.667 - 2TET C28 51 2.062 1.935 1.548 - 2TET C29 52 2.201 1.914 1.551 - 2TET C30 53 2.266 1.898 1.429 - 2TET C31 54 2.209 1.909 1.298 - 2TET O4 55 2.267 1.890 1.175 - 2TET C32 56 2.404 1.934 1.185 - 2TET C33 57 2.067 1.931 1.300 - 2TET C34 58 2.003 1.947 1.420 - 2TET C35 59 2.274 1.914 1.678 - 2TET C36 60 2.367 1.812 1.702 - 2TET C37 61 2.450 1.817 1.824 - 2TET C38 62 2.430 1.919 1.914 - 2TET C39 63 2.336 2.018 1.887 - 2TET C40 64 2.258 2.012 1.772 - 2TET C41 65 2.332 2.137 1.979 - 2TET N2 66 2.232 2.118 2.076 - 2TET C42 67 2.317 2.264 1.898 - 2TET C43 68 1.979 1.872 1.772 - 2TET C44 69 1.898 1.890 1.886 - 2TET H20 70 1.768 2.196 1.792 - 2TET H21 71 1.906 2.153 1.594 - 2TET H22 72 2.371 1.870 1.425 - 2TET H23 73 2.464 1.858 1.237 - 2TET H24 74 2.411 2.031 1.234 - 2TET H25 75 2.443 1.942 1.083 - 2TET H26 76 2.009 1.947 1.210 - 2TET H27 77 1.895 1.963 1.417 - 2TET H28 78 2.371 1.727 1.635 - 2TET H29 79 2.519 1.735 1.840 - 2TET H30 80 2.496 1.930 1.999 - 2TET H31 81 2.184 2.090 1.753 - 2TET H32 82 2.429 2.150 2.028 - 2TET H33 83 2.133 2.125 2.051 - 2TET H34 84 2.317 2.354 1.958 - 2TET H35 85 2.219 2.269 1.848 - 2TET H36 86 2.390 2.271 1.817 - 2TET H37 87 2.030 1.775 1.776 - 2TET H38 88 1.891 1.816 1.967 - 3TET C45 89 2.260 2.113 2.209 - 3TET O5 90 2.373 2.106 2.249 - 3TET C46 91 2.152 2.117 2.305 - 3TET C47 92 2.030 2.051 2.284 - 3TET C48 93 1.928 2.059 2.381 - 3TET C49 94 1.937 2.141 2.494 - 3TET C50 95 1.819 2.160 2.585 - 3TET C51 96 1.825 2.149 2.725 - 3TET C52 97 1.710 2.158 2.798 - 3TET C53 98 1.587 2.187 2.745 - 3TET O6 99 1.474 2.205 2.823 - 3TET C54 100 1.453 2.108 2.922 - 3TET C55 101 1.581 2.212 2.605 - 3TET C56 102 1.694 2.203 2.523 - 3TET C57 103 1.955 2.125 2.796 - 3TET C58 104 2.005 2.227 2.882 - 3TET C59 105 2.118 2.200 2.955 - 3TET C60 106 2.187 2.078 2.943 - 3TET C61 107 2.130 1.974 2.866 - 3TET C62 108 2.011 1.997 2.793 - 3TET C63 109 2.197 1.838 2.855 - 3TET N3 110 2.275 1.841 2.725 - 3TET C64 111 2.103 1.720 2.855 - 3TET C65 112 2.062 2.207 2.524 - 3TET C66 113 2.164 2.194 2.427 - 3TET H39 114 2.005 1.989 2.199 - 3TET H40 115 1.830 2.015 2.366 - 3TET H41 116 1.725 2.138 2.904 - 3TET H42 117 1.527 2.124 3.001 - 3TET H43 118 1.475 2.010 2.879 - 3TET H44 119 1.351 2.111 2.960 - 3TET H45 120 1.490 2.255 2.566 - 3TET H46 121 1.689 2.227 2.418 - 3TET H47 122 1.956 2.323 2.892 - 3TET H48 123 2.156 2.274 3.023 - 3TET H49 124 2.280 2.065 2.998 - 3TET H50 125 1.960 1.919 2.738 - 3TET H51 126 2.266 1.826 2.939 - 3TET H52 127 2.228 1.880 2.643 - 3TET H53 128 2.156 1.624 2.861 - 3TET H54 129 2.047 1.718 2.761 - 3TET H55 130 2.039 1.721 2.943 - 3TET H56 131 2.071 2.266 2.614 - 3TET H57 132 2.245 2.266 2.438 - 4TET C67 133 2.382 1.752 2.706 - 4TET O7 134 2.411 1.683 2.802 - 4TET C68 135 2.460 1.744 2.574 - 4TET C69 136 2.443 1.844 2.475 - 4TET C70 137 2.527 1.845 2.360 - 4TET C71 138 2.611 1.732 2.334 - 4TET C72 139 2.693 1.726 2.210 - 4TET C73 140 2.747 1.843 2.149 - 4TET C74 141 2.803 1.827 2.021 - 4TET C75 142 2.810 1.702 1.953 - 4TET O8 143 2.867 1.681 1.827 - 4TET C76 144 2.918 1.792 1.754 - 4TET C77 145 2.761 1.589 2.022 - 4TET C78 146 2.706 1.598 2.151 - 4TET C79 147 2.765 1.971 2.218 - 4TET C80 148 2.847 1.982 2.334 - 4TET C81 149 2.864 2.100 2.403 - 4TET C82 150 2.815 2.214 2.344 - 4TET C83 151 2.741 2.218 2.228 - 4TET C84 152 2.718 2.092 2.167 - 4TET C85 153 2.687 2.352 2.176 - 4TET N4 154 2.547 2.353 2.197 - 4TET C86 155 2.734 2.381 2.034 - 4TET C87 156 2.625 1.632 2.433 - 4TET C88 157 2.552 1.641 2.549 - 4TET H58 158 2.371 1.922 2.497 - 4TET H59 159 2.526 1.925 2.287 - 4TET H60 160 2.843 1.915 1.972 - 4TET H61 161 2.989 1.860 1.803 - 4TET H62 162 2.839 1.851 1.707 - 4TET H63 163 2.984 1.759 1.672 - 4TET H64 164 2.767 1.496 1.967 - 4TET H65 165 2.670 1.510 2.203 - 4TET H66 166 2.905 1.899 2.374 - 4TET H67 167 2.918 2.114 2.496 - 4TET H68 168 2.832 2.300 2.407 - 4TET H69 169 2.670 2.094 2.069 - 4TET H70 170 2.726 2.425 2.246 - 4TET H71 171 2.495 2.265 2.194 - 4TET H72 172 2.691 2.312 1.961 - 4TET H73 173 2.843 2.391 2.037 - 4TET H74 174 2.704 2.483 2.006 - 4TET H75 175 2.684 1.544 2.418 - 4TET H76 176 2.559 1.559 2.621 - 5CAP C89 177 2.151 2.311 1.522 - 5CAP O9 178 2.022 2.361 1.532 - 5CAP H77 179 2.236 2.374 1.548 - 5CAP H78 180 2.167 2.271 1.422 - 5CAP H79 181 2.156 2.224 1.588 - 6CAP C90 182 2.605 2.769 2.397 - 6CAP C91 183 2.497 2.661 2.395 - 6CAP C92 184 2.360 2.722 2.346 - 6CAP C93 185 2.483 2.588 2.529 - 6CAP O10 186 2.551 2.562 2.306 - 6CAP C94 187 2.484 2.452 2.265 - 6CAP O11 188 2.366 2.429 2.277 - 6CAP H80 189 2.701 2.722 2.421 - 6CAP H81 190 2.575 2.848 2.466 - 6CAP H82 191 2.612 2.811 2.297 - 6CAP H83 192 2.283 2.644 2.342 - 6CAP H84 193 2.378 2.762 2.245 - 6CAP H85 194 2.329 2.805 2.409 - 6CAP H86 195 2.480 2.660 2.610 - 6CAP H87 196 2.393 2.524 2.527 - 6CAP H88 197 2.573 2.528 2.543 - 4.32646 4.32646 4.32646 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 15200.0 - 197 - 1TET C1 1 2.029 2.379 1.616 - 1TET O1 2 2.126 2.388 1.691 - 1TET C2 3 1.904 2.443 1.665 - 1TET C3 4 1.790 2.451 1.585 - 1TET C4 5 1.679 2.521 1.625 - 1TET C5 6 1.669 2.591 1.749 - 1TET C6 7 1.551 2.674 1.785 - 1TET C7 8 1.486 2.670 1.916 - 1TET C8 9 1.384 2.759 1.939 - 1TET C9 10 1.336 2.852 1.852 - 1TET O2 11 1.254 2.948 1.895 - 1TET C10 12 1.204 3.041 1.799 - 1TET C11 13 1.403 2.855 1.727 - 1TET C12 14 1.502 2.770 1.690 - 1TET C13 15 1.528 2.584 2.027 - 1TET C14 16 1.565 2.639 2.150 - 1TET C15 17 1.610 2.559 2.257 - 1TET C16 18 1.625 2.424 2.236 - 1TET C17 19 1.576 2.364 2.120 - 1TET C18 20 1.542 2.444 2.010 - 1TET C19 21 1.579 2.213 2.111 - 1TET N1 22 1.677 2.176 2.009 - 1TET C20 23 1.440 2.161 2.075 - 1TET C21 24 1.780 2.581 1.829 - 1TET C22 25 1.897 2.515 1.785 - 1TET H1 26 1.784 2.415 1.483 - 1TET H2 27 1.596 2.520 1.555 - 1TET H3 28 1.332 2.752 2.034 - 1TET H4 29 1.123 3.094 1.850 - 1TET H5 30 1.159 2.992 1.712 - 1TET H6 31 1.280 3.115 1.775 - 1TET H7 32 1.379 2.925 1.647 - 1TET H8 33 1.543 2.771 1.589 - 1TET H9 34 1.559 2.747 2.161 - 1TET H10 35 1.640 2.608 2.349 - 1TET H11 36 1.656 2.366 2.322 - 1TET H12 37 1.508 2.398 1.918 - 1TET H13 38 1.604 2.176 2.212 - 1TET H14 39 1.705 2.249 1.944 - 1TET H15 40 1.420 2.181 1.970 - 1TET H16 41 1.365 2.213 2.136 - 1TET H17 42 1.431 2.054 2.097 - 1TET H18 43 1.783 2.634 1.923 - 1TET H19 44 1.984 2.511 1.849 - 2TET C23 45 1.741 2.053 2.007 - 2TET O3 46 1.717 1.980 2.101 - 2TET C24 47 1.819 2.004 1.891 - 2TET C25 48 1.830 2.081 1.778 - 2TET C26 49 1.895 2.045 1.668 - 2TET C27 50 1.960 1.921 1.671 - 2TET C28 51 2.040 1.879 1.555 - 2TET C29 52 2.179 1.842 1.556 - 2TET C30 53 2.245 1.813 1.440 - 2TET C31 54 2.180 1.813 1.318 - 2TET O4 55 2.257 1.772 1.212 - 2TET C32 56 2.187 1.754 1.090 - 2TET C33 57 2.046 1.846 1.313 - 2TET C34 58 1.980 1.890 1.430 - 2TET C35 59 2.265 1.851 1.677 - 2TET C36 60 2.350 1.738 1.707 - 2TET C37 61 2.426 1.730 1.823 - 2TET C38 62 2.417 1.832 1.919 - 2TET C39 63 2.347 1.945 1.892 - 2TET C40 64 2.270 1.949 1.770 - 2TET C41 65 2.347 2.066 1.990 - 2TET N2 66 2.240 2.057 2.084 - 2TET C42 67 2.326 2.200 1.915 - 2TET C43 68 1.968 1.846 1.784 - 2TET C44 69 1.897 1.884 1.892 - 2TET H20 70 1.771 2.173 1.783 - 2TET H21 71 1.895 2.100 1.574 - 2TET H22 72 2.350 1.795 1.426 - 2TET H23 73 2.137 1.849 1.065 - 2TET H24 74 2.106 1.682 1.098 - 2TET H25 75 2.252 1.725 1.006 - 2TET H26 76 1.988 1.852 1.222 - 2TET H27 77 1.878 1.922 1.420 - 2TET H28 78 2.364 1.656 1.638 - 2TET H29 79 2.481 1.636 1.832 - 2TET H30 80 2.473 1.826 2.013 - 2TET H31 81 2.213 2.039 1.743 - 2TET H32 82 2.443 2.067 2.042 - 2TET H33 83 2.148 2.027 2.051 - 2TET H34 84 2.336 2.278 1.991 - 2TET H35 85 2.224 2.203 1.875 - 2TET H36 86 2.400 2.215 1.836 - 2TET H37 87 2.027 1.754 1.787 - 2TET H38 88 1.887 1.821 1.979 - 3TET C45 89 2.240 2.108 2.213 - 3TET O5 90 2.342 2.162 2.252 - 3TET C46 91 2.125 2.093 2.305 - 3TET C47 92 2.012 2.007 2.276 - 3TET C48 93 1.897 2.000 2.362 - 3TET C49 94 1.904 2.067 2.487 - 3TET C50 95 1.783 2.075 2.576 - 3TET C51 96 1.788 2.054 2.718 - 3TET C52 97 1.669 2.065 2.791 - 3TET C53 98 1.545 2.107 2.727 - 3TET O6 99 1.419 2.109 2.788 - 3TET C54 100 1.409 2.041 2.905 - 3TET C55 101 1.544 2.121 2.594 - 3TET C56 102 1.663 2.113 2.520 - 3TET C57 103 1.907 2.016 2.796 - 3TET C58 104 1.947 2.075 2.913 - 3TET C59 105 2.059 2.029 2.982 - 3TET C60 106 2.132 1.918 2.939 - 3TET C61 107 2.091 1.852 2.825 - 3TET C62 108 1.984 1.906 2.750 - 3TET C63 109 2.170 1.729 2.781 - 3TET N3 110 2.269 1.771 2.679 - 3TET C64 111 2.083 1.621 2.727 - 3TET C65 112 2.020 2.141 2.523 - 3TET C66 113 2.125 2.154 2.427 - 3TET H39 114 1.997 1.951 2.183 - 3TET H40 115 1.808 1.941 2.342 - 3TET H41 116 1.663 2.043 2.896 - 3TET H42 117 1.306 2.039 2.940 - 3TET H43 118 1.460 2.084 2.991 - 3TET H44 119 1.448 1.939 2.898 - 3TET H45 120 1.446 2.142 2.554 - 3TET H46 121 1.665 2.140 2.416 - 3TET H47 122 1.886 2.155 2.952 - 3TET H48 123 2.084 2.093 3.067 - 3TET H49 124 2.219 1.881 2.990 - 3TET H50 125 1.962 1.859 2.655 - 3TET H51 126 2.219 1.691 2.871 - 3TET H52 127 2.255 1.866 2.645 - 3TET H53 128 2.146 1.532 2.713 - 3TET H54 129 2.035 1.641 2.630 - 3TET H55 130 2.004 1.597 2.799 - 3TET H56 131 2.022 2.193 2.619 - 3TET H57 132 2.208 2.221 2.448 - 4TET C67 133 2.374 1.691 2.635 - 4TET O7 134 2.384 1.575 2.681 - 4TET C68 135 2.469 1.730 2.525 - 4TET C69 136 2.441 1.843 2.447 - 4TET C70 137 2.523 1.879 2.337 - 4TET C71 138 2.636 1.798 2.302 - 4TET C72 139 2.713 1.816 2.176 - 4TET C73 140 2.763 1.941 2.137 - 4TET C74 141 2.827 1.954 2.012 - 4TET C75 142 2.842 1.847 1.928 - 4TET O8 143 2.902 1.855 1.804 - 4TET C76 144 3.036 1.909 1.803 - 4TET C77 145 2.781 1.728 1.966 - 4TET C78 146 2.722 1.705 2.088 - 4TET C79 147 2.756 2.059 2.222 - 4TET C80 148 2.806 2.062 2.352 - 4TET C81 149 2.796 2.180 2.432 - 4TET C82 150 2.733 2.287 2.379 - 4TET C83 151 2.694 2.289 2.245 - 4TET C84 152 2.702 2.177 2.165 - 4TET C85 153 2.626 2.417 2.196 - 4TET N4 154 2.493 2.411 2.260 - 4TET C86 155 2.617 2.436 2.043 - 4TET C87 156 2.663 1.683 2.383 - 4TET C88 157 2.577 1.651 2.488 - 4TET H58 158 2.360 1.910 2.475 - 4TET H59 159 2.509 1.964 2.271 - 4TET H60 160 2.855 2.054 1.980 - 4TET H61 161 3.031 2.018 1.814 - 4TET H62 162 3.094 1.881 1.714 - 4TET H63 163 3.084 1.870 1.892 - 4TET H64 164 2.783 1.651 1.888 - 4TET H65 165 2.680 1.611 2.123 - 4TET H66 166 2.852 1.982 2.410 - 4TET H67 167 2.833 2.181 2.534 - 4TET H68 168 2.721 2.376 2.440 - 4TET H69 169 2.669 2.181 2.062 - 4TET H70 170 2.684 2.501 2.234 - 4TET H71 171 2.451 2.317 2.262 - 4TET H72 172 2.556 2.366 1.984 - 4TET H73 173 2.717 2.439 2.001 - 4TET H74 174 2.568 2.532 2.026 - 4TET H75 175 2.745 1.616 2.361 - 4TET H76 176 2.597 1.560 2.546 - 5CAP C89 177 2.150 2.245 1.465 - 5CAP O9 178 2.025 2.297 1.507 - 5CAP H77 179 2.205 2.211 1.553 - 5CAP H78 180 2.206 2.317 1.403 - 5CAP H79 181 2.136 2.158 1.401 - 6CAP C90 182 2.556 2.847 2.457 - 6CAP C91 183 2.445 2.745 2.413 - 6CAP C92 184 2.358 2.811 2.300 - 6CAP C93 185 2.366 2.711 2.543 - 6CAP O10 186 2.514 2.626 2.354 - 6CAP C94 187 2.438 2.515 2.324 - 6CAP O11 188 2.314 2.494 2.346 - 6CAP H80 189 2.613 2.879 2.370 - 6CAP H81 190 2.620 2.813 2.540 - 6CAP H82 191 2.511 2.940 2.494 - 6CAP H83 192 2.306 2.902 2.334 - 6CAP H84 193 2.279 2.743 2.267 - 6CAP H85 194 2.419 2.839 2.214 - 6CAP H86 195 2.335 2.802 2.595 - 6CAP H87 196 2.273 2.659 2.519 - 6CAP H88 197 2.433 2.644 2.598 - 4.32015 4.32015 4.32015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 15400.0 - 197 - 1TET C1 1 1.704 2.079 1.583 - 1TET O1 2 1.781 2.166 1.545 - 1TET C2 3 1.585 2.116 1.665 - 1TET C3 4 1.495 2.014 1.695 - 1TET C4 5 1.381 2.048 1.776 - 1TET C5 6 1.362 2.177 1.828 - 1TET C6 7 1.250 2.192 1.924 - 1TET C7 8 1.267 2.253 2.052 - 1TET C8 9 1.155 2.271 2.135 - 1TET C9 10 1.027 2.229 2.102 - 1TET O2 11 0.927 2.249 2.198 - 1TET C10 12 0.791 2.218 2.161 - 1TET C11 13 1.008 2.171 1.974 - 1TET C12 14 1.118 2.160 1.884 - 1TET C13 15 1.398 2.289 2.110 - 1TET C14 16 1.425 2.417 2.154 - 1TET C15 17 1.557 2.442 2.205 - 1TET C16 18 1.649 2.341 2.211 - 1TET C17 19 1.614 2.213 2.167 - 1TET C18 20 1.493 2.189 2.111 - 1TET C19 21 1.721 2.107 2.165 - 1TET N1 22 1.802 2.145 2.047 - 1TET C20 23 1.676 1.957 2.142 - 1TET C21 24 1.458 2.278 1.801 - 1TET C22 25 1.562 2.243 1.715 - 1TET H1 26 1.506 1.913 1.656 - 1TET H2 27 1.305 1.973 1.798 - 1TET H3 28 1.170 2.311 2.234 - 1TET H4 29 0.727 2.203 2.248 - 1TET H5 30 0.784 2.124 2.103 - 1TET H6 31 0.748 2.303 2.109 - 1TET H7 32 0.913 2.148 1.931 - 1TET H8 33 1.102 2.123 1.784 - 1TET H9 34 1.358 2.502 2.150 - 1TET H10 35 1.583 2.543 2.236 - 1TET H11 36 1.749 2.354 2.250 - 1TET H12 37 1.469 2.099 2.057 - 1TET H13 38 1.773 2.103 2.261 - 1TET H14 39 1.753 2.176 1.963 - 1TET H15 40 1.611 1.932 2.227 - 1TET H16 41 1.757 1.884 2.135 - 1TET H17 42 1.616 1.950 2.050 - 1TET H18 43 1.445 2.382 1.830 - 1TET H19 44 1.626 2.326 1.685 - 2TET C23 45 1.934 2.099 2.039 - 2TET O3 46 1.985 2.055 2.135 - 2TET C24 47 2.009 2.120 1.911 - 2TET C25 48 1.985 2.225 1.826 - 2TET C26 49 2.051 2.237 1.703 - 2TET C27 50 2.152 2.139 1.668 - 2TET C28 51 2.206 2.141 1.529 - 2TET C29 52 2.337 2.123 1.492 - 2TET C30 53 2.375 2.130 1.358 - 2TET C31 54 2.282 2.147 1.257 - 2TET O4 55 2.328 2.175 1.133 - 2TET C32 56 2.312 2.315 1.094 - 2TET C33 57 2.147 2.164 1.291 - 2TET C34 58 2.111 2.160 1.424 - 2TET C35 59 2.450 2.098 1.589 - 2TET C36 60 2.542 1.992 1.565 - 2TET C37 61 2.641 1.956 1.656 - 2TET C38 62 2.647 2.032 1.775 - 2TET C39 63 2.560 2.138 1.802 - 2TET C40 64 2.458 2.171 1.708 - 2TET C41 65 2.572 2.217 1.934 - 2TET N2 66 2.441 2.226 2.005 - 2TET C42 67 2.630 2.358 1.908 - 2TET C43 68 2.179 2.036 1.758 - 2TET C44 69 2.110 2.027 1.877 - 2TET H20 70 1.905 2.296 1.844 - 2TET H21 71 2.035 2.312 1.627 - 2TET H22 72 2.479 2.123 1.326 - 2TET H23 73 2.321 2.388 1.174 - 2TET H24 74 2.215 2.334 1.048 - 2TET H25 75 2.390 2.341 1.021 - 2TET H26 76 2.075 2.184 1.211 - 2TET H27 77 2.006 2.175 1.445 - 2TET H28 78 2.534 1.932 1.475 - 2TET H29 79 2.711 1.877 1.630 - 2TET H30 80 2.723 1.999 1.847 - 2TET H31 81 2.388 2.247 1.741 - 2TET H32 82 2.639 2.165 2.002 - 2TET H33 83 2.363 2.242 1.942 - 2TET H34 84 2.612 2.423 1.994 - 2TET H35 85 2.568 2.394 1.826 - 2TET H36 86 2.737 2.347 1.887 - 2TET H37 87 2.255 1.962 1.739 - 2TET H38 88 2.129 1.947 1.948 - 3TET C45 89 2.430 2.273 2.132 - 3TET O5 90 2.532 2.267 2.207 - 3TET C46 91 2.318 2.351 2.184 - 3TET C47 92 2.207 2.360 2.107 - 3TET C48 93 2.089 2.417 2.162 - 3TET C49 94 2.097 2.487 2.290 - 3TET C50 95 1.972 2.558 2.336 - 3TET C51 96 1.915 2.551 2.465 - 3TET C52 97 1.804 2.623 2.499 - 3TET C53 98 1.743 2.709 2.401 - 3TET O6 99 1.631 2.787 2.430 - 3TET C54 100 1.620 2.849 2.563 - 3TET C55 101 1.787 2.707 2.271 - 3TET C56 102 1.903 2.632 2.241 - 3TET C57 103 1.967 2.452 2.560 - 3TET C58 104 2.024 2.504 2.682 - 3TET C59 105 2.059 2.413 2.784 - 3TET C60 106 2.037 2.276 2.767 - 3TET C61 107 1.991 2.226 2.648 - 3TET C62 108 1.956 2.317 2.545 - 3TET C63 109 1.993 2.075 2.625 - 3TET N3 110 2.087 2.050 2.526 - 3TET C64 111 1.854 2.025 2.582 - 3TET C65 112 2.214 2.480 2.364 - 3TET C66 113 2.318 2.405 2.313 - 3TET H39 114 2.208 2.313 2.009 - 3TET H40 115 1.997 2.412 2.106 - 3TET H41 116 1.767 2.612 2.600 - 3TET H42 117 1.570 2.779 2.632 - 3TET H43 118 1.557 2.938 2.562 - 3TET H44 119 1.722 2.876 2.590 - 3TET H45 120 1.741 2.764 2.190 - 3TET H46 121 1.942 2.635 2.140 - 3TET H47 122 2.041 2.607 2.710 - 3TET H48 123 2.101 2.439 2.881 - 3TET H49 124 2.057 2.206 2.847 - 3TET H50 125 1.915 2.277 2.452 - 3TET H51 126 2.017 2.027 2.721 - 3TET H52 127 2.117 2.122 2.461 - 3TET H53 128 1.783 2.064 2.657 - 3TET H54 129 1.849 1.917 2.568 - 3TET H55 130 1.827 2.074 2.487 - 3TET H56 131 2.218 2.530 2.461 - 3TET H57 132 2.403 2.392 2.379 - 4TET C67 133 2.158 1.934 2.523 - 4TET O7 134 2.140 1.845 2.602 - 4TET C68 135 2.261 1.908 2.411 - 4TET C69 136 2.267 1.979 2.289 - 4TET C70 137 2.359 1.938 2.192 - 4TET C71 138 2.452 1.840 2.219 - 4TET C72 139 2.543 1.796 2.112 - 4TET C73 140 2.682 1.772 2.132 - 4TET C74 141 2.768 1.745 2.017 - 4TET C75 142 2.709 1.712 1.899 - 4TET O8 143 2.788 1.667 1.802 - 4TET C76 144 2.734 1.562 1.721 - 4TET C77 145 2.568 1.718 1.882 - 4TET C78 146 2.489 1.766 1.989 - 4TET C79 147 2.757 1.815 2.252 - 4TET C80 148 2.851 1.733 2.315 - 4TET C81 149 2.911 1.765 2.439 - 4TET C82 150 2.875 1.880 2.504 - 4TET C83 151 2.781 1.965 2.446 - 4TET C84 152 2.726 1.933 2.319 - 4TET C85 153 2.736 2.089 2.513 - 4TET N4 154 2.593 2.103 2.513 - 4TET C86 155 2.797 2.211 2.432 - 4TET C87 156 2.441 1.774 2.338 - 4TET C88 157 2.349 1.805 2.433 - 4TET H58 158 2.207 2.069 2.272 - 4TET H59 159 2.368 1.990 2.097 - 4TET H60 160 2.876 1.749 2.028 - 4TET H61 161 2.658 1.598 1.651 - 4TET H62 162 2.686 1.482 1.776 - 4TET H63 163 2.815 1.518 1.661 - 4TET H64 164 2.522 1.698 1.785 - 4TET H65 165 2.384 1.787 1.968 - 4TET H66 166 2.876 1.642 2.261 - 4TET H67 167 2.989 1.697 2.471 - 4TET H68 168 2.908 1.896 2.607 - 4TET H69 169 2.656 2.004 2.276 - 4TET H70 170 2.778 2.085 2.614 - 4TET H71 171 2.542 2.069 2.431 - 4TET H72 172 2.906 2.209 2.445 - 4TET H73 173 2.754 2.306 2.464 - 4TET H74 174 2.758 2.202 2.330 - 4TET H75 175 2.510 1.691 2.353 - 4TET H76 176 2.345 1.739 2.519 - 5CAP C89 177 1.849 1.904 1.494 - 5CAP O9 178 1.722 1.944 1.564 - 5CAP H77 179 1.840 1.803 1.453 - 5CAP H78 180 1.934 1.903 1.563 - 5CAP H79 181 1.864 1.973 1.411 - 6CAP C90 182 2.612 2.474 2.809 - 6CAP C91 183 2.514 2.379 2.742 - 6CAP C92 184 2.429 2.467 2.646 - 6CAP C93 185 2.424 2.314 2.853 - 6CAP O10 186 2.589 2.275 2.672 - 6CAP C94 187 2.524 2.194 2.589 - 6CAP O11 188 2.403 2.185 2.571 - 6CAP H80 189 2.688 2.512 2.741 - 6CAP H81 190 2.662 2.414 2.886 - 6CAP H82 191 2.551 2.550 2.859 - 6CAP H83 192 2.345 2.414 2.600 - 6CAP H84 193 2.481 2.514 2.562 - 6CAP H85 194 2.394 2.547 2.712 - 6CAP H86 195 2.348 2.253 2.805 - 6CAP H87 196 2.481 2.246 2.916 - 6CAP H88 197 2.373 2.391 2.911 - 4.31981 4.31981 4.31981 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16200.0 - 197 - 1TET C1 1 2.009 2.366 1.583 - 1TET O1 2 2.100 2.358 1.667 - 1TET C2 3 1.893 2.449 1.619 - 1TET C3 4 1.780 2.461 1.533 - 1TET C4 5 1.666 2.543 1.569 - 1TET C5 6 1.669 2.612 1.688 - 1TET C6 7 1.557 2.699 1.718 - 1TET C7 8 1.504 2.715 1.847 - 1TET C8 9 1.416 2.821 1.866 - 1TET C9 10 1.358 2.890 1.755 - 1TET O2 11 1.248 2.967 1.788 - 1TET C10 12 1.150 2.992 1.684 - 1TET C11 13 1.408 2.866 1.631 - 1TET C12 14 1.516 2.781 1.611 - 1TET C13 15 1.539 2.636 1.969 - 1TET C14 16 1.565 2.709 2.090 - 1TET C15 17 1.590 2.642 2.204 - 1TET C16 18 1.583 2.500 2.202 - 1TET C17 19 1.556 2.426 2.084 - 1TET C18 20 1.537 2.497 1.967 - 1TET C19 21 1.554 2.275 2.088 - 1TET N1 22 1.650 2.224 1.989 - 1TET C20 23 1.415 2.225 2.059 - 1TET C21 24 1.778 2.596 1.778 - 1TET C22 25 1.887 2.514 1.745 - 1TET H1 26 1.767 2.405 1.440 - 1TET H2 27 1.585 2.557 1.498 - 1TET H3 28 1.373 2.846 1.962 - 1TET H4 29 1.139 2.901 1.624 - 1TET H5 30 1.179 3.080 1.626 - 1TET H6 31 1.053 3.015 1.729 - 1TET H7 32 1.368 2.916 1.543 - 1TET H8 33 1.565 2.785 1.515 - 1TET H9 34 1.570 2.817 2.083 - 1TET H10 35 1.616 2.701 2.291 - 1TET H11 36 1.595 2.437 2.290 - 1TET H12 37 1.527 2.432 1.881 - 1TET H13 38 1.580 2.232 2.185 - 1TET H14 39 1.648 2.250 1.889 - 1TET H15 40 1.401 2.234 1.951 - 1TET H16 41 1.345 2.284 2.116 - 1TET H17 42 1.408 2.117 2.078 - 1TET H18 43 1.781 2.655 1.869 - 1TET H19 44 1.967 2.511 1.818 - 2TET C23 45 1.740 2.123 2.020 - 2TET O3 46 1.750 2.075 2.129 - 2TET C24 47 1.815 2.062 1.907 - 2TET C25 48 1.807 2.120 1.779 - 2TET C26 49 1.857 2.057 1.666 - 2TET C27 50 1.924 1.934 1.678 - 2TET C28 51 1.999 1.875 1.562 - 2TET C29 52 2.131 1.815 1.565 - 2TET C30 53 2.183 1.760 1.443 - 2TET C31 54 2.110 1.757 1.328 - 2TET O4 55 2.157 1.713 1.207 - 2TET C32 56 2.302 1.682 1.197 - 2TET C33 57 1.980 1.806 1.332 - 2TET C34 58 1.925 1.867 1.443 - 2TET C35 59 2.222 1.809 1.680 - 2TET C36 60 2.283 1.685 1.722 - 2TET C37 61 2.357 1.686 1.836 - 2TET C38 62 2.381 1.796 1.914 - 2TET C39 63 2.316 1.919 1.875 - 2TET C40 64 2.243 1.924 1.757 - 2TET C41 65 2.338 2.037 1.969 - 2TET N2 66 2.247 2.024 2.079 - 2TET C42 67 2.324 2.174 1.906 - 2TET C43 68 1.933 1.874 1.810 - 2TET C44 69 1.880 1.942 1.919 - 2TET H20 70 1.769 2.222 1.771 - 2TET H21 71 1.862 2.109 1.571 - 2TET H22 72 2.284 1.722 1.455 - 2TET H23 73 2.323 1.576 1.213 - 2TET H24 74 2.364 1.749 1.258 - 2TET H25 75 2.339 1.690 1.095 - 2TET H26 76 1.921 1.808 1.240 - 2TET H27 77 1.828 1.915 1.435 - 2TET H28 78 2.273 1.594 1.667 - 2TET H29 79 2.396 1.591 1.870 - 2TET H30 80 2.449 1.787 1.999 - 2TET H31 81 2.183 2.013 1.743 - 2TET H32 82 2.441 2.032 2.004 - 2TET H33 83 2.173 1.954 2.065 - 2TET H34 84 2.367 2.260 1.959 - 2TET H35 85 2.219 2.196 1.883 - 2TET H36 86 2.377 2.158 1.812 - 2TET H37 87 1.989 1.782 1.822 - 2TET H38 88 1.887 1.894 2.017 - 3TET C45 89 2.252 2.087 2.198 - 3TET O5 90 2.345 2.162 2.226 - 3TET C46 91 2.143 2.062 2.302 - 3TET C47 92 2.028 1.978 2.277 - 3TET C48 93 1.927 1.961 2.373 - 3TET C49 94 1.940 2.019 2.499 - 3TET C50 95 1.831 2.014 2.598 - 3TET C51 96 1.855 2.001 2.740 - 3TET C52 97 1.743 1.999 2.827 - 3TET C53 98 1.611 2.016 2.780 - 3TET O6 99 1.503 2.028 2.858 - 3TET C54 100 1.506 1.994 2.994 - 3TET C55 101 1.594 2.022 2.647 - 3TET C56 102 1.699 2.030 2.561 - 3TET C57 103 1.986 1.981 2.811 - 3TET C58 104 2.033 2.073 2.907 - 3TET C59 105 2.149 2.048 2.976 - 3TET C60 106 2.225 1.934 2.940 - 3TET C61 107 2.188 1.852 2.846 - 3TET C62 108 2.062 1.872 2.785 - 3TET C63 109 2.269 1.732 2.818 - 3TET N3 110 2.322 1.759 2.687 - 3TET C64 111 2.192 1.599 2.834 - 3TET C65 112 2.053 2.098 2.521 - 3TET C66 113 2.152 2.121 2.428 - 3TET H39 114 2.006 1.928 2.183 - 3TET H40 115 1.838 1.900 2.360 - 3TET H41 116 1.764 1.997 2.934 - 3TET H42 117 1.570 1.907 3.013 - 3TET H43 118 1.407 1.964 3.028 - 3TET H44 119 1.538 2.084 3.048 - 3TET H45 120 1.496 2.017 2.602 - 3TET H46 121 1.687 2.045 2.453 - 3TET H47 122 1.978 2.166 2.921 - 3TET H48 123 2.179 2.120 3.053 - 3TET H49 124 2.319 1.919 2.994 - 3TET H50 125 2.024 1.798 2.716 - 3TET H51 126 2.355 1.731 2.885 - 3TET H52 127 2.291 1.843 2.641 - 3TET H53 128 2.170 1.587 2.940 - 3TET H54 129 2.253 1.512 2.812 - 3TET H55 130 2.096 1.595 2.780 - 3TET H56 131 2.072 2.149 2.614 - 3TET H57 132 2.236 2.184 2.457 - 4TET C67 133 2.435 1.699 2.640 - 4TET O7 134 2.487 1.608 2.709 - 4TET C68 135 2.503 1.734 2.513 - 4TET C69 136 2.463 1.850 2.440 - 4TET C70 137 2.533 1.887 2.322 - 4TET C71 138 2.629 1.804 2.265 - 4TET C72 139 2.693 1.844 2.136 - 4TET C73 140 2.746 1.973 2.111 - 4TET C74 141 2.801 2.006 1.984 - 4TET C75 142 2.820 1.908 1.885 - 4TET O8 143 2.868 1.935 1.761 - 4TET C76 144 2.932 2.065 1.739 - 4TET C77 145 2.773 1.779 1.913 - 4TET C78 146 2.708 1.749 2.031 - 4TET C79 147 2.745 2.088 2.206 - 4TET C80 148 2.803 2.075 2.334 - 4TET C81 149 2.802 2.184 2.426 - 4TET C82 150 2.729 2.300 2.394 - 4TET C83 151 2.658 2.312 2.272 - 4TET C84 152 2.672 2.212 2.175 - 4TET C85 153 2.593 2.443 2.234 - 4TET N4 154 2.453 2.434 2.276 - 4TET C86 155 2.595 2.473 2.085 - 4TET C87 156 2.660 1.687 2.331 - 4TET C88 157 2.593 1.649 2.450 - 4TET H58 158 2.379 1.915 2.463 - 4TET H59 159 2.499 1.975 2.268 - 4TET H60 160 2.839 2.107 1.970 - 4TET H61 161 2.868 2.153 1.755 - 4TET H62 162 2.956 2.063 1.633 - 4TET H63 163 3.027 2.072 1.795 - 4TET H64 164 2.793 1.704 1.837 - 4TET H65 165 2.668 1.649 2.038 - 4TET H66 166 2.853 1.983 2.363 - 4TET H67 167 2.850 2.174 2.522 - 4TET H68 168 2.736 2.377 2.470 - 4TET H69 169 2.631 2.228 2.077 - 4TET H70 170 2.647 2.527 2.277 - 4TET H71 171 2.408 2.344 2.255 - 4TET H72 172 2.537 2.401 2.027 - 4TET H73 173 2.698 2.466 2.048 - 4TET H74 174 2.564 2.577 2.070 - 4TET H75 175 2.735 1.628 2.281 - 4TET H76 176 2.619 1.551 2.488 - 5CAP C89 177 2.106 2.207 1.451 - 5CAP O9 178 1.996 2.295 1.468 - 5CAP H77 179 2.198 2.261 1.427 - 5CAP H78 180 2.084 2.140 1.367 - 5CAP H79 181 2.130 2.143 1.537 - 6CAP C90 182 2.284 2.786 2.411 - 6CAP C91 183 2.396 2.725 2.494 - 6CAP C92 184 2.340 2.664 2.628 - 6CAP C93 185 2.503 2.835 2.509 - 6CAP O10 186 2.463 2.619 2.423 - 6CAP C94 187 2.391 2.515 2.367 - 6CAP O11 188 2.277 2.480 2.400 - 6CAP H80 189 2.242 2.875 2.458 - 6CAP H81 190 2.200 2.718 2.394 - 6CAP H82 191 2.319 2.819 2.313 - 6CAP H83 192 2.275 2.733 2.684 - 6CAP H84 193 2.425 2.640 2.691 - 6CAP H85 194 2.278 2.578 2.598 - 6CAP H86 195 2.541 2.869 2.412 - 6CAP H87 196 2.458 2.921 2.560 - 6CAP H88 197 2.588 2.790 2.561 - 4.33189 4.33189 4.33189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16400.0 - 197 - 1TET C1 1 1.783 2.461 1.588 - 1TET O1 2 1.802 2.583 1.599 - 1TET C2 3 1.679 2.404 1.678 - 1TET C3 4 1.627 2.278 1.645 - 1TET C4 5 1.514 2.227 1.710 - 1TET C5 6 1.456 2.292 1.819 - 1TET C6 7 1.335 2.244 1.887 - 1TET C7 8 1.315 2.232 2.028 - 1TET C8 9 1.191 2.197 2.079 - 1TET C9 10 1.086 2.169 2.000 - 1TET O2 11 0.969 2.129 2.060 - 1TET C10 12 0.849 2.102 1.983 - 1TET C11 13 1.105 2.175 1.858 - 1TET C12 14 1.230 2.212 1.802 - 1TET C13 15 1.426 2.250 2.126 - 1TET C14 16 1.405 2.339 2.232 - 1TET C15 17 1.500 2.347 2.334 - 1TET C16 18 1.609 2.259 2.331 - 1TET C17 19 1.625 2.161 2.231 - 1TET C18 20 1.531 2.158 2.135 - 1TET C19 21 1.744 2.059 2.234 - 1TET N1 22 1.814 2.075 2.114 - 1TET C20 23 1.686 1.918 2.251 - 1TET C21 24 1.506 2.416 1.859 - 1TET C22 25 1.621 2.471 1.791 - 1TET H1 26 1.670 2.224 1.561 - 1TET H2 27 1.471 2.133 1.677 - 1TET H3 28 1.168 2.204 2.186 - 1TET H4 29 0.865 2.033 1.901 - 1TET H5 30 0.808 2.188 1.930 - 1TET H6 31 0.770 2.068 2.051 - 1TET H7 32 1.021 2.146 1.796 - 1TET H8 33 1.244 2.222 1.694 - 1TET H9 34 1.318 2.405 2.233 - 1TET H10 35 1.497 2.404 2.426 - 1TET H11 36 1.682 2.265 2.410 - 1TET H12 37 1.535 2.093 2.048 - 1TET H13 38 1.809 2.080 2.319 - 1TET H14 39 1.756 2.101 2.034 - 1TET H15 40 1.654 1.903 2.355 - 1TET H16 41 1.765 1.844 2.234 - 1TET H17 42 1.600 1.901 2.187 - 1TET H18 43 1.457 2.469 1.940 - 1TET H19 44 1.654 2.571 1.818 - 2TET C23 45 1.935 2.016 2.086 - 2TET O3 46 2.006 1.971 2.177 - 2TET C24 47 1.989 2.028 1.943 - 2TET C25 48 1.942 2.120 1.845 - 2TET C26 49 2.002 2.133 1.720 - 2TET C27 50 2.113 2.054 1.681 - 2TET C28 51 2.164 2.067 1.546 - 2TET C29 52 2.304 2.063 1.509 - 2TET C30 53 2.344 2.067 1.374 - 2TET C31 54 2.245 2.072 1.272 - 2TET O4 55 2.277 2.085 1.137 - 2TET C32 56 2.395 2.162 1.105 - 2TET C33 57 2.111 2.085 1.311 - 2TET C34 58 2.070 2.084 1.445 - 2TET C35 59 2.420 2.041 1.599 - 2TET C36 60 2.536 1.968 1.565 - 2TET C37 61 2.639 1.946 1.653 - 2TET C38 62 2.645 2.015 1.776 - 2TET C39 63 2.536 2.093 1.811 - 2TET C40 64 2.427 2.107 1.720 - 2TET C41 65 2.541 2.184 1.927 - 2TET N2 66 2.410 2.211 1.999 - 2TET C42 67 2.585 2.322 1.878 - 2TET C43 68 2.162 1.960 1.773 - 2TET C44 69 2.100 1.948 1.896 - 2TET H20 70 1.855 2.186 1.861 - 2TET H21 71 1.963 2.206 1.650 - 2TET H22 72 2.449 2.059 1.347 - 2TET H23 73 2.382 2.201 1.004 - 2TET H24 74 2.479 2.092 1.103 - 2TET H25 75 2.412 2.250 1.169 - 2TET H26 76 2.030 2.088 1.238 - 2TET H27 77 1.964 2.068 1.462 - 2TET H28 78 2.541 1.923 1.467 - 2TET H29 79 2.709 1.869 1.620 - 2TET H30 80 2.732 1.996 1.838 - 2TET H31 81 2.351 2.183 1.739 - 2TET H32 82 2.614 2.146 1.999 - 2TET H33 83 2.326 2.206 1.940 - 2TET H34 84 2.690 2.321 1.845 - 2TET H35 85 2.573 2.406 1.946 - 2TET H36 86 2.526 2.349 1.791 - 2TET H37 87 2.249 1.905 1.742 - 2TET H38 88 2.143 1.881 1.970 - 3TET C45 89 2.395 2.264 2.125 - 3TET O5 90 2.501 2.277 2.188 - 3TET C46 91 2.267 2.317 2.173 - 3TET C47 92 2.150 2.304 2.104 - 3TET C48 93 2.028 2.355 2.147 - 3TET C49 94 2.020 2.416 2.275 - 3TET C50 95 1.887 2.477 2.334 - 3TET C51 96 1.858 2.502 2.468 - 3TET C52 97 1.736 2.573 2.502 - 3TET C53 98 1.662 2.635 2.412 - 3TET O6 99 1.551 2.705 2.454 - 3TET C54 100 1.517 2.826 2.386 - 3TET C55 101 1.694 2.613 2.272 - 3TET C56 102 1.804 2.537 2.239 - 3TET C57 103 1.931 2.455 2.576 - 3TET C58 104 2.000 2.543 2.666 - 3TET C59 105 2.077 2.496 2.770 - 3TET C60 106 2.098 2.361 2.781 - 3TET C61 107 2.039 2.271 2.692 - 3TET C62 108 1.952 2.319 2.594 - 3TET C63 109 2.077 2.124 2.711 - 3TET N3 110 2.158 2.079 2.608 - 3TET C64 111 1.954 2.039 2.719 - 3TET C65 112 2.143 2.431 2.338 - 3TET C66 113 2.265 2.388 2.294 - 3TET H39 114 2.149 2.251 2.010 - 3TET H40 115 1.936 2.338 2.092 - 3TET H41 116 1.731 2.588 2.609 - 3TET H42 117 1.597 2.861 2.319 - 3TET H43 118 1.499 2.904 2.460 - 3TET H44 119 1.428 2.813 2.323 - 3TET H45 120 1.627 2.655 2.198 - 3TET H46 121 1.829 2.516 2.136 - 3TET H47 122 1.977 2.649 2.655 - 3TET H48 123 2.115 2.565 2.846 - 3TET H49 124 2.166 2.328 2.859 - 3TET H50 125 1.907 2.252 2.521 - 3TET H51 126 2.127 2.108 2.807 - 3TET H52 127 2.194 2.153 2.549 - 3TET H53 128 1.977 1.941 2.762 - 3TET H54 129 1.909 2.029 2.619 - 3TET H55 130 1.884 2.095 2.781 - 3TET H56 131 2.152 2.485 2.432 - 3TET H57 132 2.353 2.397 2.355 - 4TET C67 133 2.250 1.972 2.617 - 4TET O7 134 2.259 1.908 2.722 - 4TET C68 135 2.312 1.929 2.494 - 4TET C69 136 2.280 1.979 2.368 - 4TET C70 137 2.336 1.933 2.247 - 4TET C71 138 2.434 1.836 2.251 - 4TET C72 139 2.487 1.792 2.125 - 4TET C73 140 2.625 1.787 2.099 - 4TET C74 141 2.669 1.727 1.983 - 4TET C75 142 2.582 1.691 1.883 - 4TET O8 143 2.637 1.655 1.759 - 4TET C76 144 2.556 1.578 1.671 - 4TET C77 145 2.444 1.704 1.903 - 4TET C78 146 2.397 1.751 2.025 - 4TET C79 147 2.716 1.848 2.193 - 4TET C80 148 2.829 1.772 2.236 - 4TET C81 149 2.919 1.827 2.329 - 4TET C82 150 2.896 1.952 2.392 - 4TET C83 151 2.776 2.025 2.361 - 4TET C84 152 2.691 1.971 2.259 - 4TET C85 153 2.745 2.155 2.428 - 4TET N4 154 2.602 2.172 2.445 - 4TET C86 155 2.802 2.267 2.348 - 4TET C87 156 2.474 1.788 2.373 - 4TET C88 157 2.415 1.826 2.493 - 4TET H58 158 2.206 2.058 2.366 - 4TET H59 159 2.297 1.983 2.158 - 4TET H60 160 2.776 1.717 1.968 - 4TET H61 161 2.515 1.489 1.719 - 4TET H62 162 2.616 1.558 1.583 - 4TET H63 163 2.472 1.638 1.635 - 4TET H64 164 2.372 1.673 1.828 - 4TET H65 165 2.291 1.747 2.045 - 4TET H66 166 2.849 1.675 2.191 - 4TET H67 167 3.003 1.768 2.362 - 4TET H68 168 2.967 1.983 2.467 - 4TET H69 169 2.605 2.030 2.228 - 4TET H70 170 2.782 2.157 2.531 - 4TET H71 171 2.555 2.200 2.359 - 4TET H72 172 2.901 2.239 2.312 - 4TET H73 173 2.821 2.354 2.412 - 4TET H74 174 2.737 2.294 2.266 - 4TET H75 175 2.546 1.707 2.386 - 4TET H76 176 2.449 1.775 2.583 - 5CAP C89 177 1.916 2.455 1.401 - 5CAP O9 178 1.841 2.381 1.496 - 5CAP H77 179 2.019 2.478 1.433 - 5CAP H78 180 1.875 2.551 1.369 - 5CAP H79 181 1.927 2.399 1.308 - 6CAP C90 182 2.666 2.270 2.895 - 6CAP C91 183 2.555 2.281 2.792 - 6CAP C92 184 2.518 2.436 2.778 - 6CAP C93 185 2.433 2.208 2.845 - 6CAP O10 186 2.618 2.217 2.681 - 6CAP C94 187 2.545 2.214 2.566 - 6CAP O11 188 2.430 2.253 2.555 - 6CAP H80 189 2.646 2.324 2.989 - 6CAP H81 190 2.761 2.310 2.861 - 6CAP H82 191 2.676 2.163 2.914 - 6CAP H83 192 2.424 2.459 2.726 - 6CAP H84 193 2.603 2.485 2.730 - 6CAP H85 194 2.510 2.472 2.881 - 6CAP H86 195 2.449 2.099 2.846 - 6CAP H87 196 2.403 2.237 2.946 - 6CAP H88 197 2.348 2.232 2.781 - 4.30399 4.30399 4.30399 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16600.0 - 197 - 1TET C1 1 1.770 2.460 1.668 - 1TET O1 2 1.848 2.537 1.720 - 1TET C2 3 1.652 2.425 1.738 - 1TET C3 4 1.571 2.323 1.676 - 1TET C4 5 1.457 2.274 1.739 - 1TET C5 6 1.411 2.334 1.863 - 1TET C6 7 1.289 2.286 1.931 - 1TET C7 8 1.279 2.272 2.069 - 1TET C8 9 1.154 2.232 2.121 - 1TET C9 10 1.042 2.201 2.041 - 1TET O2 11 0.939 2.138 2.106 - 1TET C10 12 0.811 2.128 2.049 - 1TET C11 13 1.059 2.208 1.904 - 1TET C12 14 1.179 2.252 1.849 - 1TET C13 15 1.392 2.275 2.163 - 1TET C14 16 1.385 2.366 2.269 - 1TET C15 17 1.484 2.373 2.362 - 1TET C16 18 1.595 2.285 2.350 - 1TET C17 19 1.597 2.184 2.253 - 1TET C18 20 1.498 2.185 2.150 - 1TET C19 21 1.724 2.099 2.244 - 1TET N1 22 1.788 2.101 2.113 - 1TET C20 23 1.667 1.958 2.274 - 1TET C21 24 1.492 2.439 1.916 - 1TET C22 25 1.605 2.487 1.852 - 1TET H1 26 1.603 2.265 1.589 - 1TET H2 27 1.408 2.187 1.697 - 1TET H3 28 1.150 2.214 2.228 - 1TET H4 29 0.812 2.078 1.952 - 1TET H5 30 0.771 2.230 2.045 - 1TET H6 31 0.742 2.068 2.110 - 1TET H7 32 0.980 2.179 1.837 - 1TET H8 33 1.178 2.262 1.741 - 1TET H9 34 1.294 2.425 2.275 - 1TET H10 35 1.477 2.438 2.449 - 1TET H11 36 1.676 2.301 2.421 - 1TET H12 37 1.510 2.119 2.065 - 1TET H13 38 1.790 2.129 2.325 - 1TET H14 39 1.741 2.153 2.039 - 1TET H15 40 1.593 1.953 2.354 - 1TET H16 41 1.750 1.891 2.299 - 1TET H17 42 1.626 1.910 2.186 - 1TET H18 43 1.466 2.478 2.014 - 1TET H19 44 1.658 2.563 1.908 - 2TET C23 45 1.905 2.042 2.085 - 2TET O3 46 1.954 1.975 2.174 - 2TET C24 47 1.966 2.045 1.947 - 2TET C25 48 1.904 2.117 1.844 - 2TET C26 49 1.959 2.113 1.713 - 2TET C27 50 2.066 2.029 1.682 - 2TET C28 51 2.121 2.042 1.540 - 2TET C29 52 2.258 2.034 1.512 - 2TET C30 53 2.300 2.064 1.382 - 2TET C31 54 2.220 2.089 1.272 - 2TET O4 55 2.276 2.113 1.156 - 2TET C32 56 2.204 2.201 1.065 - 2TET C33 57 2.079 2.094 1.301 - 2TET C34 58 2.029 2.070 1.432 - 2TET C35 59 2.368 2.002 1.602 - 2TET C36 60 2.450 1.890 1.578 - 2TET C37 61 2.547 1.857 1.673 - 2TET C38 62 2.575 1.937 1.783 - 2TET C39 63 2.501 2.054 1.796 - 2TET C40 64 2.394 2.083 1.715 - 2TET C41 65 2.532 2.141 1.915 - 2TET N2 66 2.416 2.215 1.964 - 2TET C42 67 2.654 2.242 1.875 - 2TET C43 68 2.120 1.948 1.787 - 2TET C44 69 2.071 1.961 1.910 - 2TET H20 70 1.819 2.182 1.861 - 2TET H21 71 1.903 2.166 1.636 - 2TET H22 72 2.407 2.053 1.364 - 2TET H23 73 2.266 2.229 0.979 - 2TET H24 74 2.175 2.292 1.119 - 2TET H25 75 2.115 2.153 1.023 - 2TET H26 76 2.006 2.103 1.220 - 2TET H27 77 1.922 2.084 1.444 - 2TET H28 78 2.435 1.822 1.496 - 2TET H29 79 2.605 1.771 1.644 - 2TET H30 80 2.652 1.907 1.855 - 2TET H31 81 2.343 2.177 1.725 - 2TET H32 82 2.569 2.078 1.996 - 2TET H33 83 2.342 2.223 1.895 - 2TET H34 84 2.728 2.184 1.818 - 2TET H35 85 2.703 2.284 1.963 - 2TET H36 86 2.614 2.315 1.803 - 2TET H37 87 2.188 1.866 1.763 - 2TET H38 88 2.112 1.896 1.987 - 3TET C45 89 2.410 2.278 2.085 - 3TET O5 90 2.520 2.289 2.145 - 3TET C46 91 2.284 2.337 2.137 - 3TET C47 92 2.163 2.309 2.071 - 3TET C48 93 2.042 2.363 2.123 - 3TET C49 94 2.036 2.446 2.240 - 3TET C50 95 1.914 2.511 2.287 - 3TET C51 96 1.876 2.529 2.424 - 3TET C52 97 1.765 2.606 2.457 - 3TET C53 98 1.676 2.654 2.361 - 3TET O6 99 1.562 2.723 2.397 - 3TET C54 100 1.491 2.790 2.294 - 3TET C55 101 1.704 2.622 2.229 - 3TET C56 102 1.826 2.558 2.193 - 3TET C57 103 1.946 2.466 2.533 - 3TET C58 104 1.991 2.541 2.640 - 3TET C59 105 2.070 2.471 2.734 - 3TET C60 106 2.082 2.336 2.735 - 3TET C61 107 2.025 2.251 2.634 - 3TET C62 108 1.957 2.322 2.530 - 3TET C63 109 2.041 2.105 2.642 - 3TET N3 110 2.129 2.070 2.542 - 3TET C64 111 1.908 2.033 2.638 - 3TET C65 112 2.162 2.477 2.293 - 3TET C66 113 2.280 2.423 2.247 - 3TET H39 114 2.166 2.243 1.983 - 3TET H40 115 1.950 2.338 2.070 - 3TET H41 116 1.736 2.621 2.560 - 3TET H42 117 1.448 2.727 2.215 - 3TET H43 118 1.550 2.867 2.243 - 3TET H44 119 1.406 2.841 2.338 - 3TET H45 120 1.645 2.652 2.143 - 3TET H46 121 1.853 2.551 2.088 - 3TET H47 122 1.980 2.648 2.646 - 3TET H48 123 2.109 2.527 2.819 - 3TET H49 124 2.141 2.294 2.816 - 3TET H50 125 1.913 2.265 2.449 - 3TET H51 126 2.088 2.087 2.739 - 3TET H52 127 2.160 2.148 2.483 - 3TET H53 128 1.830 2.093 2.687 - 3TET H54 129 1.925 1.934 2.682 - 3TET H55 130 1.886 2.011 2.533 - 3TET H56 131 2.169 2.544 2.377 - 3TET H57 132 2.367 2.453 2.305 - 4TET C67 133 2.197 1.951 2.540 - 4TET O7 134 2.167 1.870 2.626 - 4TET C68 135 2.292 1.915 2.435 - 4TET C69 136 2.283 1.970 2.305 - 4TET C70 137 2.373 1.928 2.206 - 4TET C71 138 2.478 1.836 2.231 - 4TET C72 139 2.567 1.784 2.136 - 4TET C73 140 2.701 1.814 2.132 - 4TET C74 141 2.790 1.768 2.030 - 4TET C75 142 2.745 1.678 1.935 - 4TET O8 143 2.821 1.636 1.830 - 4TET C76 144 2.957 1.611 1.851 - 4TET C77 145 2.612 1.630 1.951 - 4TET C78 146 2.525 1.685 2.044 - 4TET C79 147 2.769 1.891 2.240 - 4TET C80 148 2.861 1.819 2.323 - 4TET C81 149 2.920 1.889 2.432 - 4TET C82 150 2.900 2.028 2.443 - 4TET C83 151 2.809 2.095 2.360 - 4TET C84 152 2.745 2.025 2.264 - 4TET C85 153 2.768 2.238 2.399 - 4TET N4 154 2.624 2.252 2.403 - 4TET C86 155 2.838 2.340 2.303 - 4TET C87 156 2.493 1.791 2.364 - 4TET C88 157 2.402 1.829 2.466 - 4TET H58 158 2.212 2.046 2.276 - 4TET H59 159 2.359 1.972 2.109 - 4TET H60 160 2.895 1.797 2.029 - 4TET H61 161 3.001 1.558 1.765 - 4TET H62 162 2.976 1.549 1.939 - 4TET H63 163 3.012 1.706 1.857 - 4TET H64 164 2.583 1.549 1.885 - 4TET H65 165 2.423 1.646 2.045 - 4TET H66 166 2.871 1.714 2.298 - 4TET H67 167 2.977 1.827 2.499 - 4TET H68 168 2.954 2.075 2.525 - 4TET H69 169 2.671 2.083 2.210 - 4TET H70 170 2.805 2.260 2.499 - 4TET H71 171 2.572 2.274 2.318 - 4TET H72 172 2.940 2.307 2.284 - 4TET H73 173 2.837 2.440 2.347 - 4TET H74 174 2.782 2.354 2.210 - 4TET H75 175 2.569 1.717 2.388 - 4TET H76 176 2.412 1.783 2.564 - 5CAP C89 177 1.924 2.421 1.495 - 5CAP O9 178 1.796 2.400 1.551 - 5CAP H77 179 2.000 2.377 1.561 - 5CAP H78 180 1.948 2.528 1.504 - 5CAP H79 181 1.939 2.391 1.391 - 6CAP C90 182 2.661 2.156 2.858 - 6CAP C91 183 2.551 2.214 2.762 - 6CAP C92 184 2.489 2.349 2.810 - 6CAP C93 185 2.438 2.109 2.746 - 6CAP O10 186 2.620 2.236 2.640 - 6CAP C94 187 2.551 2.255 2.518 - 6CAP O11 188 2.438 2.288 2.506 - 6CAP H80 189 2.730 2.235 2.888 - 6CAP H81 190 2.712 2.076 2.803 - 6CAP H82 191 2.616 2.114 2.948 - 6CAP H83 192 2.570 2.416 2.838 - 6CAP H84 193 2.427 2.314 2.893 - 6CAP H85 194 2.425 2.400 2.737 - 6CAP H86 195 2.470 2.015 2.697 - 6CAP H87 196 2.415 2.081 2.849 - 6CAP H88 197 2.345 2.135 2.694 - 4.30904 4.30904 4.30904 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 17200.0 - 197 - 1TET C1 1 0.991 2.245 1.660 - 1TET O1 2 1.024 2.338 1.588 - 1TET C2 3 1.087 2.135 1.679 - 1TET C3 4 1.224 2.151 1.633 - 1TET C4 5 1.316 2.048 1.646 - 1TET C5 6 1.274 1.930 1.712 - 1TET C6 7 1.372 1.823 1.753 - 1TET C7 8 1.468 1.826 1.858 - 1TET C8 9 1.559 1.718 1.881 - 1TET C9 10 1.554 1.600 1.799 - 1TET O2 11 1.651 1.509 1.823 - 1TET C10 12 1.607 1.372 1.837 - 1TET C11 13 1.461 1.597 1.695 - 1TET C12 14 1.370 1.703 1.672 - 1TET C13 15 1.487 1.946 1.949 - 1TET C14 16 1.376 2.010 1.998 - 1TET C15 17 1.384 2.116 2.087 - 1TET C16 18 1.505 2.161 2.126 - 1TET C17 19 1.626 2.093 2.090 - 1TET C18 20 1.613 1.977 2.003 - 1TET C19 21 1.757 2.132 2.151 - 1TET N1 22 1.844 2.183 2.045 - 1TET C20 23 1.819 2.010 2.222 - 1TET C21 24 1.147 1.920 1.766 - 1TET C22 25 1.054 2.020 1.753 - 1TET H1 26 1.254 2.241 1.580 - 1TET H2 27 1.416 2.049 1.606 - 1TET H3 28 1.640 1.730 1.952 - 1TET H4 29 1.515 1.362 1.894 - 1TET H5 30 1.683 1.322 1.898 - 1TET H6 31 1.593 1.322 1.740 - 1TET H7 32 1.466 1.513 1.627 - 1TET H8 33 1.304 1.708 1.586 - 1TET H9 34 1.274 1.982 1.975 - 1TET H10 35 1.296 2.170 2.119 - 1TET H11 36 1.504 2.245 2.194 - 1TET H12 37 1.702 1.928 1.966 - 1TET H13 38 1.734 2.206 2.228 - 1TET H14 39 1.830 2.147 1.951 - 1TET H15 40 1.833 1.924 2.155 - 1TET H16 41 1.754 1.983 2.307 - 1TET H17 42 1.915 2.032 2.268 - 1TET H18 43 1.110 1.834 1.820 - 1TET H19 44 0.956 2.002 1.796 - 2TET C23 45 1.946 2.267 2.069 - 2TET O3 46 1.970 2.322 2.173 - 2TET C24 47 2.029 2.286 1.951 - 2TET C25 48 2.080 2.415 1.917 - 2TET C26 49 2.165 2.432 1.810 - 2TET C27 50 2.200 2.319 1.730 - 2TET C28 51 2.279 2.329 1.606 - 2TET C29 52 2.409 2.269 1.582 - 2TET C30 53 2.471 2.288 1.454 - 2TET C31 54 2.406 2.365 1.352 - 2TET O4 55 2.466 2.398 1.232 - 2TET C32 56 2.549 2.297 1.168 - 2TET C33 57 2.285 2.420 1.384 - 2TET C34 58 2.222 2.410 1.508 - 2TET C35 59 2.470 2.176 1.678 - 2TET C36 60 2.514 2.048 1.644 - 2TET C37 61 2.578 1.961 1.731 - 2TET C38 62 2.606 2.002 1.859 - 2TET C39 63 2.573 2.138 1.896 - 2TET C40 64 2.506 2.221 1.806 - 2TET C41 65 2.623 2.188 2.033 - 2TET N2 66 2.525 2.276 2.090 - 2TET C42 67 2.758 2.259 2.013 - 2TET C43 68 2.143 2.193 1.760 - 2TET C44 69 2.061 2.181 1.871 - 2TET H20 70 2.046 2.500 1.976 - 2TET H21 71 2.204 2.529 1.782 - 2TET H22 72 2.560 2.229 1.434 - 2TET H23 73 2.575 2.319 1.063 - 2TET H24 74 2.505 2.198 1.174 - 2TET H25 75 2.645 2.290 1.221 - 2TET H26 76 2.233 2.478 1.308 - 2TET H27 77 2.122 2.452 1.522 - 2TET H28 78 2.499 2.006 1.544 - 2TET H29 79 2.604 1.862 1.694 - 2TET H30 80 2.661 1.932 1.921 - 2TET H31 81 2.486 2.322 1.840 - 2TET H32 82 2.637 2.102 2.098 - 2TET H33 83 2.482 2.342 2.026 - 2TET H34 84 2.828 2.190 1.967 - 2TET H35 85 2.794 2.280 2.114 - 2TET H36 86 2.764 2.347 1.946 - 2TET H37 87 2.161 2.108 1.694 - 2TET H38 88 2.028 2.081 1.893 - 3TET C45 89 2.502 2.291 2.226 - 3TET O5 90 2.570 2.230 2.304 - 3TET C46 91 2.416 2.401 2.266 - 3TET C47 92 2.331 2.468 2.177 - 3TET C48 93 2.256 2.580 2.220 - 3TET C49 94 2.270 2.632 2.346 - 3TET C50 95 2.203 2.752 2.389 - 3TET C51 96 2.128 2.764 2.513 - 3TET C52 97 2.084 2.889 2.553 - 3TET C53 98 2.111 3.007 2.482 - 3TET O6 99 2.076 3.135 2.515 - 3TET C54 100 1.962 3.159 2.599 - 3TET C55 101 2.174 2.999 2.358 - 3TET C56 102 2.221 2.868 2.315 - 3TET C57 103 2.098 2.655 2.605 - 3TET C58 104 2.114 2.671 2.745 - 3TET C59 105 2.077 2.567 2.834 - 3TET C60 106 2.016 2.455 2.778 - 3TET C61 107 1.998 2.436 2.642 - 3TET C62 108 2.036 2.539 2.554 - 3TET C63 109 1.928 2.311 2.584 - 3TET N3 110 2.024 2.243 2.491 - 3TET C64 111 1.797 2.336 2.515 - 3TET C65 112 2.355 2.561 2.440 - 3TET C66 113 2.421 2.448 2.401 - 3TET H39 114 2.323 2.420 2.080 - 3TET H40 115 2.182 2.627 2.156 - 3TET H41 116 2.035 2.893 2.650 - 3TET H42 117 1.941 3.263 2.620 - 3TET H43 118 1.966 3.114 2.698 - 3TET H44 119 1.869 3.127 2.549 - 3TET H45 120 2.190 3.092 2.306 - 3TET H46 121 2.265 2.871 2.216 - 3TET H47 122 2.166 2.759 2.780 - 3TET H48 123 2.086 2.572 2.941 - 3TET H49 124 1.974 2.381 2.845 - 3TET H50 125 2.026 2.531 2.447 - 3TET H51 126 1.913 2.249 2.672 - 3TET H52 127 2.015 2.270 2.394 - 3TET H53 128 1.817 2.406 2.434 - 3TET H54 129 1.727 2.385 2.582 - 3TET H55 130 1.748 2.246 2.477 - 3TET H56 131 2.369 2.595 2.542 - 3TET H57 132 2.481 2.395 2.473 - 4TET C67 133 2.108 2.133 2.514 - 4TET O7 134 2.118 2.092 2.633 - 4TET C68 135 2.174 2.066 2.402 - 4TET C69 136 2.202 2.130 2.283 - 4TET C70 137 2.258 2.066 2.176 - 4TET C71 138 2.293 1.930 2.187 - 4TET C72 139 2.347 1.857 2.065 - 4TET C73 140 2.455 1.766 2.069 - 4TET C74 141 2.484 1.690 1.959 - 4TET C75 142 2.415 1.703 1.837 - 4TET O8 143 2.452 1.615 1.736 - 4TET C76 144 2.387 1.624 1.608 - 4TET C77 145 2.299 1.787 1.834 - 4TET C78 146 2.270 1.868 1.944 - 4TET C79 147 2.539 1.746 2.188 - 4TET C80 148 2.570 1.611 2.223 - 4TET C81 149 2.631 1.579 2.346 - 4TET C82 150 2.672 1.690 2.426 - 4TET C83 151 2.661 1.820 2.388 - 4TET C84 152 2.587 1.845 2.272 - 4TET C85 153 2.723 1.927 2.474 - 4TET N4 154 2.624 2.028 2.509 - 4TET C86 155 2.848 1.996 2.412 - 4TET C87 156 2.264 1.857 2.305 - 4TET C88 157 2.210 1.930 2.414 - 4TET H58 158 2.173 2.234 2.269 - 4TET H59 159 2.279 2.120 2.084 - 4TET H60 160 2.554 1.607 1.958 - 4TET H61 161 2.278 1.617 1.605 - 4TET H62 162 2.425 1.545 1.544 - 4TET H63 163 2.414 1.717 1.558 - 4TET H64 164 2.236 1.794 1.746 - 4TET H65 165 2.189 1.940 1.942 - 4TET H66 166 2.524 1.534 2.161 - 4TET H67 167 2.643 1.476 2.378 - 4TET H68 168 2.709 1.662 2.524 - 4TET H69 169 2.576 1.950 2.246 - 4TET H70 170 2.767 1.879 2.561 - 4TET H71 171 2.588 2.095 2.441 - 4TET H72 172 2.871 2.074 2.484 - 4TET H73 173 2.826 2.041 2.315 - 4TET H74 174 2.935 1.930 2.401 - 4TET H75 175 2.276 1.749 2.311 - 4TET H76 176 2.190 1.874 2.505 - 5CAP C89 177 0.788 2.347 1.727 - 5CAP O9 178 0.874 2.230 1.723 - 5CAP H77 179 0.702 2.318 1.787 - 5CAP H78 180 0.741 2.371 1.631 - 5CAP H79 181 0.835 2.436 1.772 - 6CAP C90 182 2.453 2.380 2.743 - 6CAP C91 183 2.509 2.245 2.782 - 6CAP C92 184 2.398 2.164 2.851 - 6CAP C93 185 2.625 2.268 2.877 - 6CAP O10 186 2.544 2.199 2.649 - 6CAP C94 187 2.604 2.071 2.643 - 6CAP O11 188 2.645 2.003 2.736 - 6CAP H80 189 2.531 2.441 2.697 - 6CAP H81 190 2.414 2.433 2.830 - 6CAP H82 191 2.371 2.355 2.674 - 6CAP H83 192 2.424 2.061 2.878 - 6CAP H84 193 2.310 2.157 2.786 - 6CAP H85 194 2.363 2.219 2.939 - 6CAP H86 195 2.711 2.318 2.832 - 6CAP H87 196 2.594 2.330 2.962 - 6CAP H88 197 2.666 2.180 2.926 - 4.32751 4.32751 4.32751 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 17400.0 - 197 - 1TET C1 1 2.034 2.420 1.612 - 1TET O1 2 2.048 2.393 1.496 - 1TET C2 3 1.901 2.468 1.650 - 1TET C3 4 1.782 2.462 1.568 - 1TET C4 5 1.659 2.508 1.613 - 1TET C5 6 1.640 2.569 1.738 - 1TET C6 7 1.525 2.645 1.770 - 1TET C7 8 1.463 2.653 1.897 - 1TET C8 9 1.347 2.731 1.915 - 1TET C9 10 1.291 2.803 1.810 - 1TET O2 11 1.173 2.881 1.810 - 1TET C10 12 1.083 2.850 1.914 - 1TET C11 13 1.364 2.801 1.685 - 1TET C12 14 1.475 2.717 1.667 - 1TET C13 15 1.512 2.579 2.014 - 1TET C14 16 1.518 2.646 2.141 - 1TET C15 17 1.540 2.578 2.262 - 1TET C16 18 1.559 2.437 2.252 - 1TET C17 19 1.562 2.371 2.128 - 1TET C18 20 1.538 2.441 2.013 - 1TET C19 21 1.589 2.220 2.136 - 1TET N1 22 1.651 2.171 2.019 - 1TET C20 23 1.462 2.152 2.168 - 1TET C21 24 1.756 2.587 1.810 - 1TET C22 25 1.886 2.533 1.773 - 1TET H1 26 1.786 2.418 1.469 - 1TET H2 27 1.577 2.497 1.542 - 1TET H3 28 1.308 2.736 2.016 - 1TET H4 29 1.061 2.743 1.918 - 1TET H5 30 0.989 2.901 1.891 - 1TET H6 31 1.123 2.880 2.012 - 1TET H7 32 1.333 2.850 1.593 - 1TET H8 33 1.525 2.721 1.570 - 1TET H9 34 1.497 2.752 2.135 - 1TET H10 35 1.562 2.621 2.358 - 1TET H11 36 1.583 2.369 2.333 - 1TET H12 37 1.529 2.393 1.916 - 1TET H13 38 1.663 2.198 2.213 - 1TET H14 39 1.672 2.235 1.943 - 1TET H15 40 1.413 2.198 2.254 - 1TET H16 41 1.485 2.048 2.194 - 1TET H17 42 1.393 2.163 2.085 - 1TET H18 43 1.743 2.641 1.904 - 1TET H19 44 1.972 2.551 1.838 - 2TET C23 45 1.721 2.048 2.017 - 2TET O3 46 1.699 1.963 2.105 - 2TET C24 47 1.807 2.020 1.906 - 2TET C25 48 1.826 2.110 1.795 - 2TET C26 49 1.909 2.073 1.682 - 2TET C27 50 1.980 1.953 1.685 - 2TET C28 51 2.072 1.921 1.567 - 2TET C29 52 2.204 1.869 1.579 - 2TET C30 53 2.285 1.845 1.465 - 2TET C31 54 2.230 1.855 1.338 - 2TET O4 55 2.297 1.804 1.232 - 2TET C32 56 2.245 1.815 1.101 - 2TET C33 57 2.098 1.917 1.328 - 2TET C34 58 2.027 1.946 1.440 - 2TET C35 59 2.272 1.854 1.706 - 2TET C36 60 2.334 1.729 1.739 - 2TET C37 61 2.415 1.722 1.852 - 2TET C38 62 2.420 1.834 1.940 - 2TET C39 63 2.346 1.948 1.910 - 2TET C40 64 2.279 1.959 1.789 - 2TET C41 65 2.355 2.053 2.014 - 2TET N2 66 2.240 2.059 2.105 - 2TET C42 67 2.368 2.189 1.952 - 2TET C43 68 1.963 1.870 1.793 - 2TET C44 69 1.878 1.899 1.897 - 2TET H20 70 1.775 2.205 1.785 - 2TET H21 71 1.924 2.145 1.601 - 2TET H22 72 2.382 1.799 1.479 - 2TET H23 73 2.179 1.730 1.079 - 2TET H24 74 2.326 1.807 1.027 - 2TET H25 75 2.187 1.907 1.085 - 2TET H26 76 2.051 1.933 1.232 - 2TET H27 77 1.929 1.991 1.429 - 2TET H28 78 2.326 1.642 1.674 - 2TET H29 79 2.473 1.631 1.873 - 2TET H30 80 2.473 1.825 2.034 - 2TET H31 81 2.226 2.052 1.768 - 2TET H32 82 2.448 2.039 2.071 - 2TET H33 83 2.151 2.034 2.061 - 2TET H34 84 2.391 2.261 2.031 - 2TET H35 85 2.276 2.223 1.905 - 2TET H36 86 2.442 2.192 1.871 - 2TET H37 87 2.002 1.769 1.776 - 2TET H38 88 1.868 1.822 1.973 - 3TET C45 89 2.239 2.108 2.236 - 3TET O5 90 2.342 2.123 2.296 - 3TET C46 91 2.114 2.099 2.317 - 3TET C47 92 2.005 2.024 2.282 - 3TET C48 93 1.888 2.018 2.364 - 3TET C49 94 1.880 2.099 2.481 - 3TET C50 95 1.761 2.108 2.574 - 3TET C51 96 1.765 2.105 2.715 - 3TET C52 97 1.649 2.128 2.792 - 3TET C53 98 1.524 2.145 2.729 - 3TET O6 99 1.419 2.173 2.807 - 3TET C54 100 1.289 2.122 2.765 - 3TET C55 101 1.522 2.153 2.587 - 3TET C56 102 1.639 2.121 2.511 - 3TET C57 103 1.893 2.071 2.789 - 3TET C58 104 1.941 2.152 2.889 - 3TET C59 105 2.063 2.128 2.950 - 3TET C60 106 2.130 2.009 2.919 - 3TET C61 107 2.083 1.923 2.813 - 3TET C62 108 1.958 1.956 2.753 - 3TET C63 109 2.150 1.791 2.777 - 3TET N3 110 2.237 1.803 2.658 - 3TET C64 111 2.045 1.683 2.750 - 3TET C65 112 1.991 2.175 2.518 - 3TET C66 113 2.107 2.167 2.436 - 3TET H39 114 2.007 1.978 2.184 - 3TET H40 115 1.805 1.961 2.325 - 3TET H41 116 1.661 2.140 2.898 - 3TET H42 117 1.236 2.193 2.701 - 3TET H43 118 1.235 2.116 2.861 - 3TET H44 119 1.294 2.022 2.720 - 3TET H45 120 1.428 2.180 2.539 - 3TET H46 121 1.622 2.120 2.405 - 3TET H47 122 1.896 2.246 2.919 - 3TET H48 123 2.101 2.181 3.037 - 3TET H49 124 2.218 1.982 2.977 - 3TET H50 125 1.914 1.900 2.671 - 3TET H51 126 2.213 1.756 2.860 - 3TET H52 127 2.222 1.875 2.587 - 3TET H53 128 2.091 1.587 2.726 - 3TET H54 129 1.981 1.713 2.666 - 3TET H55 130 1.985 1.671 2.840 - 3TET H56 131 2.006 2.240 2.604 - 3TET H57 132 2.197 2.224 2.457 - 4TET C67 133 2.356 1.727 2.643 - 4TET O7 134 2.373 1.634 2.725 - 4TET C68 135 2.440 1.734 2.518 - 4TET C69 136 2.435 1.848 2.433 - 4TET C70 137 2.524 1.862 2.326 - 4TET C71 138 2.624 1.761 2.301 - 4TET C72 139 2.709 1.757 2.177 - 4TET C73 140 2.778 1.876 2.130 - 4TET C74 141 2.851 1.865 2.005 - 4TET C75 142 2.858 1.746 1.935 - 4TET O8 143 2.923 1.724 1.813 - 4TET C76 144 3.008 1.827 1.761 - 4TET C77 145 2.796 1.632 1.987 - 4TET C78 146 2.715 1.638 2.102 - 4TET C79 147 2.789 2.006 2.206 - 4TET C80 148 2.841 1.994 2.336 - 4TET C81 149 2.851 2.111 2.410 - 4TET C82 150 2.800 2.233 2.367 - 4TET C83 151 2.745 2.241 2.239 - 4TET C84 152 2.733 2.128 2.160 - 4TET C85 153 2.676 2.376 2.196 - 4TET N4 154 2.546 2.362 2.260 - 4TET C86 155 2.683 2.414 2.047 - 4TET C87 156 2.621 1.644 2.385 - 4TET C88 157 2.537 1.633 2.493 - 4TET H58 158 2.357 1.922 2.444 - 4TET H59 159 2.517 1.940 2.251 - 4TET H60 160 2.898 1.956 1.971 - 4TET H61 161 2.956 1.901 1.699 - 4TET H62 162 3.083 1.782 1.695 - 4TET H63 163 3.059 1.883 1.840 - 4TET H64 164 2.814 1.538 1.938 - 4TET H65 165 2.661 1.547 2.130 - 4TET H66 166 2.876 1.903 2.384 - 4TET H67 167 2.900 2.111 2.507 - 4TET H68 168 2.796 2.319 2.435 - 4TET H69 169 2.688 2.130 2.062 - 4TET H70 170 2.736 2.458 2.236 - 4TET H71 171 2.492 2.280 2.235 - 4TET H72 172 2.651 2.517 2.031 - 4TET H73 173 2.621 2.346 1.986 - 4TET H74 174 2.787 2.406 2.015 - 4TET H75 175 2.691 1.564 2.368 - 4TET H76 176 2.542 1.546 2.558 - 5CAP C89 177 2.260 2.414 1.664 - 5CAP O9 178 2.129 2.415 1.711 - 5CAP H77 179 2.332 2.418 1.747 - 5CAP H78 180 2.283 2.512 1.621 - 5CAP H79 181 2.279 2.333 1.595 - 6CAP C90 182 2.351 2.742 2.261 - 6CAP C91 183 2.476 2.711 2.338 - 6CAP C92 184 2.458 2.708 2.486 - 6CAP C93 185 2.577 2.819 2.305 - 6CAP O10 186 2.542 2.594 2.299 - 6CAP C94 187 2.479 2.473 2.307 - 6CAP O11 188 2.367 2.453 2.353 - 6CAP H80 189 2.367 2.723 2.155 - 6CAP H81 190 2.335 2.849 2.276 - 6CAP H82 191 2.259 2.692 2.292 - 6CAP H83 192 2.415 2.805 2.514 - 6CAP H84 193 2.553 2.684 2.534 - 6CAP H85 194 2.385 2.631 2.516 - 6CAP H86 195 2.552 2.920 2.339 - 6CAP H87 196 2.678 2.794 2.340 - 6CAP H88 197 2.586 2.828 2.196 - 4.32540 4.32540 4.32540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 17800.0 - 197 - 1TET C1 1 1.695 2.034 1.593 - 1TET O1 2 1.735 2.120 1.517 - 1TET C2 3 1.576 2.067 1.676 - 1TET C3 4 1.488 1.974 1.721 - 1TET C4 5 1.380 2.022 1.798 - 1TET C5 6 1.356 2.156 1.837 - 1TET C6 7 1.242 2.191 1.924 - 1TET C7 8 1.256 2.237 2.057 - 1TET C8 9 1.141 2.259 2.136 - 1TET C9 10 1.013 2.239 2.081 - 1TET O2 11 0.893 2.262 2.151 - 1TET C10 12 0.895 2.281 2.294 - 1TET C11 13 1.003 2.187 1.954 - 1TET C12 14 1.116 2.156 1.879 - 1TET C13 15 1.384 2.258 2.123 - 1TET C14 16 1.402 2.376 2.187 - 1TET C15 17 1.526 2.401 2.251 - 1TET C16 18 1.627 2.297 2.254 - 1TET C17 19 1.605 2.180 2.184 - 1TET C18 20 1.480 2.158 2.124 - 1TET C19 21 1.722 2.082 2.181 - 1TET N1 22 1.802 2.112 2.062 - 1TET C20 23 1.666 1.938 2.162 - 1TET C21 24 1.453 2.247 1.790 - 1TET C22 25 1.562 2.204 1.711 - 1TET H1 26 1.494 1.869 1.694 - 1TET H2 27 1.316 1.941 1.832 - 1TET H3 28 1.152 2.295 2.238 - 1TET H4 29 0.945 2.374 2.323 - 1TET H5 30 0.953 2.203 2.342 - 1TET H6 31 0.791 2.286 2.328 - 1TET H7 32 0.904 2.169 1.914 - 1TET H8 33 1.109 2.121 1.777 - 1TET H9 34 1.320 2.446 2.197 - 1TET H10 35 1.549 2.491 2.305 - 1TET H11 36 1.727 2.319 2.290 - 1TET H12 37 1.457 2.066 2.073 - 1TET H13 38 1.784 2.088 2.270 - 1TET H14 39 1.749 2.136 1.978 - 1TET H15 40 1.642 1.923 2.057 - 1TET H16 41 1.581 1.917 2.229 - 1TET H17 42 1.743 1.866 2.192 - 1TET H18 43 1.464 2.353 1.816 - 1TET H19 44 1.641 2.273 1.685 - 2TET C23 45 1.937 2.074 2.050 - 2TET O3 46 1.993 2.016 2.149 - 2TET C24 47 2.008 2.092 1.925 - 2TET C25 48 1.981 2.201 1.841 - 2TET C26 49 2.058 2.219 1.725 - 2TET C27 50 2.161 2.129 1.690 - 2TET C28 51 2.220 2.157 1.555 - 2TET C29 52 2.363 2.134 1.531 - 2TET C30 53 2.409 2.159 1.400 - 2TET C31 54 2.327 2.197 1.295 - 2TET O4 55 2.380 2.206 1.170 - 2TET C32 56 2.322 2.297 1.073 - 2TET C33 57 2.190 2.223 1.320 - 2TET C34 58 2.136 2.199 1.448 - 2TET C35 59 2.461 2.104 1.634 - 2TET C36 60 2.558 1.998 1.629 - 2TET C37 61 2.644 1.974 1.732 - 2TET C38 62 2.657 2.058 1.842 - 2TET C39 63 2.564 2.166 1.861 - 2TET C40 64 2.470 2.190 1.751 - 2TET C41 65 2.589 2.273 1.968 - 2TET N2 66 2.459 2.319 2.029 - 2TET C42 67 2.680 2.383 1.919 - 2TET C43 68 2.190 2.020 1.775 - 2TET C44 69 2.114 2.005 1.893 - 2TET H20 70 1.900 2.269 1.863 - 2TET H21 71 2.036 2.305 1.664 - 2TET H22 72 2.517 2.165 1.383 - 2TET H23 73 2.277 2.388 1.114 - 2TET H24 74 2.251 2.241 1.010 - 2TET H25 75 2.405 2.323 1.008 - 2TET H26 76 2.124 2.242 1.235 - 2TET H27 77 2.028 2.202 1.455 - 2TET H28 78 2.561 1.932 1.543 - 2TET H29 79 2.715 1.894 1.714 - 2TET H30 80 2.737 2.041 1.911 - 2TET H31 81 2.409 2.280 1.761 - 2TET H32 82 2.640 2.218 2.049 - 2TET H33 83 2.388 2.341 1.960 - 2TET H34 84 2.683 2.463 1.994 - 2TET H35 85 2.650 2.414 1.819 - 2TET H36 86 2.785 2.354 1.916 - 2TET H37 87 2.269 1.950 1.751 - 2TET H38 88 2.139 1.917 1.948 - 3TET C45 89 2.428 2.316 2.166 - 3TET O5 90 2.522 2.287 2.248 - 3TET C46 91 2.298 2.363 2.215 - 3TET C47 92 2.189 2.349 2.132 - 3TET C48 93 2.064 2.402 2.162 - 3TET C49 94 2.048 2.466 2.283 - 3TET C50 95 1.917 2.530 2.314 - 3TET C51 96 1.855 2.526 2.442 - 3TET C52 97 1.742 2.607 2.471 - 3TET C53 98 1.696 2.698 2.377 - 3TET O6 99 1.603 2.787 2.426 - 3TET C54 100 1.582 2.899 2.337 - 3TET C55 101 1.745 2.687 2.248 - 3TET C56 102 1.851 2.604 2.217 - 3TET C57 103 1.906 2.439 2.552 - 3TET C58 104 1.955 2.491 2.668 - 3TET C59 105 2.008 2.409 2.767 - 3TET C60 106 2.012 2.270 2.744 - 3TET C61 107 1.959 2.211 2.627 - 3TET C62 108 1.910 2.300 2.535 - 3TET C63 109 1.969 2.060 2.611 - 3TET N3 110 2.069 2.028 2.516 - 3TET C64 111 1.828 2.000 2.571 - 3TET C65 112 2.158 2.474 2.377 - 3TET C66 113 2.280 2.424 2.341 - 3TET H39 114 2.209 2.306 2.035 - 3TET H40 115 1.979 2.391 2.096 - 3TET H41 116 1.682 2.613 2.561 - 3TET H42 117 1.530 2.869 2.247 - 3TET H43 118 1.677 2.948 2.310 - 3TET H44 119 1.528 2.974 2.394 - 3TET H45 120 1.705 2.755 2.172 - 3TET H46 121 1.876 2.594 2.112 - 3TET H47 122 1.950 2.594 2.700 - 3TET H48 123 2.052 2.442 2.859 - 3TET H49 124 2.057 2.212 2.823 - 3TET H50 125 1.862 2.271 2.441 - 3TET H51 126 1.990 2.018 2.709 - 3TET H52 127 2.047 2.035 2.417 - 3TET H53 128 1.785 2.048 2.483 - 3TET H54 129 1.764 2.022 2.656 - 3TET H55 130 1.832 1.894 2.546 - 3TET H56 131 2.150 2.529 2.470 - 3TET H57 132 2.357 2.444 2.414 - 4TET C67 133 2.202 2.008 2.542 - 4TET O7 134 2.229 1.993 2.663 - 4TET C68 135 2.288 1.954 2.440 - 4TET C69 136 2.267 1.998 2.308 - 4TET C70 137 2.343 1.943 2.204 - 4TET C71 138 2.446 1.856 2.223 - 4TET C72 139 2.522 1.808 2.108 - 4TET C73 140 2.662 1.785 2.109 - 4TET C74 141 2.724 1.720 2.008 - 4TET C75 142 2.649 1.678 1.895 - 4TET O8 143 2.732 1.616 1.803 - 4TET C76 144 2.672 1.575 1.676 - 4TET C77 145 2.515 1.706 1.882 - 4TET C78 146 2.454 1.770 1.992 - 4TET C79 147 2.742 1.836 2.219 - 4TET C80 148 2.814 1.742 2.296 - 4TET C81 149 2.897 1.787 2.398 - 4TET C82 150 2.895 1.921 2.436 - 4TET C83 151 2.816 2.016 2.372 - 4TET C84 152 2.743 1.973 2.258 - 4TET C85 153 2.837 2.158 2.413 - 4TET N4 154 2.710 2.223 2.458 - 4TET C86 155 2.904 2.239 2.302 - 4TET C87 156 2.473 1.826 2.356 - 4TET C88 157 2.397 1.876 2.464 - 4TET H58 158 2.187 2.066 2.281 - 4TET H59 159 2.316 1.977 2.105 - 4TET H60 160 2.832 1.710 2.006 - 4TET H61 161 2.572 1.532 1.688 - 4TET H62 162 2.731 1.491 1.640 - 4TET H63 163 2.683 1.651 1.597 - 4TET H64 164 2.454 1.681 1.796 - 4TET H65 165 2.351 1.803 1.981 - 4TET H66 166 2.808 1.638 2.265 - 4TET H67 167 2.949 1.703 2.446 - 4TET H68 168 2.963 1.948 2.517 - 4TET H69 169 2.691 2.046 2.197 - 4TET H70 170 2.908 2.168 2.495 - 4TET H71 171 2.631 2.233 2.394 - 4TET H72 172 2.926 2.338 2.345 - 4TET H73 173 2.842 2.252 2.214 - 4TET H74 174 2.995 2.191 2.265 - 4TET H75 175 2.548 1.753 2.381 - 4TET H76 176 2.410 1.850 2.568 - 5CAP C89 177 1.865 1.888 1.534 - 5CAP O9 178 1.737 1.912 1.598 - 5CAP H77 179 1.892 1.782 1.537 - 5CAP H78 180 1.950 1.950 1.565 - 5CAP H79 181 1.857 1.907 1.426 - 6CAP C90 182 2.485 2.203 2.825 - 6CAP C91 183 2.494 2.324 2.736 - 6CAP C92 184 2.564 2.433 2.814 - 6CAP C93 185 2.352 2.377 2.707 - 6CAP O10 186 2.553 2.292 2.600 - 6CAP C94 187 2.679 2.255 2.585 - 6CAP O11 188 2.763 2.253 2.672 - 6CAP H80 189 2.434 2.241 2.914 - 6CAP H81 190 2.587 2.169 2.844 - 6CAP H82 191 2.420 2.125 2.782 - 6CAP H83 192 2.665 2.408 2.849 - 6CAP H84 193 2.504 2.456 2.902 - 6CAP H85 194 2.576 2.521 2.750 - 6CAP H86 195 2.364 2.456 2.631 - 6CAP H87 196 2.291 2.296 2.664 - 6CAP H88 197 2.301 2.418 2.794 - 4.31099 4.31099 4.31099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18200.0 - 197 - 1TET C1 1 1.805 2.531 1.714 - 1TET O1 2 1.845 2.493 1.603 - 1TET C2 3 1.697 2.454 1.763 - 1TET C3 4 1.654 2.333 1.705 - 1TET C4 5 1.537 2.260 1.754 - 1TET C5 6 1.470 2.308 1.867 - 1TET C6 7 1.338 2.246 1.910 - 1TET C7 8 1.305 2.223 2.046 - 1TET C8 9 1.173 2.173 2.077 - 1TET C9 10 1.087 2.139 1.976 - 1TET O2 11 0.975 2.071 2.018 - 1TET C10 12 0.875 2.048 1.919 - 1TET C11 13 1.126 2.160 1.842 - 1TET C12 14 1.248 2.214 1.813 - 1TET C13 15 1.394 2.231 2.167 - 1TET C14 16 1.364 2.311 2.282 - 1TET C15 17 1.452 2.316 2.393 - 1TET C16 18 1.576 2.252 2.384 - 1TET C17 19 1.607 2.174 2.271 - 1TET C18 20 1.518 2.163 2.163 - 1TET C19 21 1.737 2.085 2.258 - 1TET N1 22 1.801 2.098 2.127 - 1TET C20 23 1.707 1.945 2.291 - 1TET C21 24 1.522 2.419 1.938 - 1TET C22 25 1.629 2.489 1.879 - 1TET H1 26 1.701 2.302 1.613 - 1TET H2 27 1.499 2.174 1.700 - 1TET H3 28 1.139 2.145 2.176 - 1TET H4 29 0.910 1.969 1.851 - 1TET H5 30 0.847 2.138 1.862 - 1TET H6 31 0.785 2.013 1.969 - 1TET H7 32 1.055 2.149 1.760 - 1TET H8 33 1.267 2.235 1.708 - 1TET H9 34 1.272 2.367 2.290 - 1TET H10 35 1.423 2.377 2.478 - 1TET H11 36 1.649 2.251 2.463 - 1TET H12 37 1.535 2.095 2.080 - 1TET H13 38 1.817 2.116 2.326 - 1TET H14 39 1.736 2.111 2.048 - 1TET H15 40 1.641 1.911 2.210 - 1TET H16 41 1.662 1.946 2.390 - 1TET H17 42 1.800 1.887 2.294 - 1TET H18 43 1.477 2.460 2.028 - 1TET H19 44 1.652 2.580 1.934 - 2TET C23 45 1.931 2.074 2.099 - 2TET O3 46 2.002 2.044 2.189 - 2TET C24 47 1.984 2.085 1.959 - 2TET C25 48 1.940 2.174 1.859 - 2TET C26 49 1.995 2.172 1.734 - 2TET C27 50 2.094 2.079 1.701 - 2TET C28 51 2.142 2.066 1.563 - 2TET C29 52 2.281 2.051 1.528 - 2TET C30 53 2.306 2.020 1.384 - 2TET C31 54 2.205 2.011 1.288 - 2TET O4 55 2.227 1.994 1.156 - 2TET C32 56 2.358 1.947 1.124 - 2TET C33 57 2.072 2.043 1.327 - 2TET C34 58 2.042 2.069 1.464 - 2TET C35 59 2.390 2.040 1.626 - 2TET C36 60 2.474 1.928 1.631 - 2TET C37 61 2.581 1.926 1.721 - 2TET C38 62 2.590 2.023 1.824 - 2TET C39 63 2.498 2.131 1.827 - 2TET C40 64 2.405 2.141 1.723 - 2TET C41 65 2.517 2.241 1.925 - 2TET N2 66 2.392 2.280 1.986 - 2TET C42 67 2.580 2.363 1.861 - 2TET C43 68 2.140 1.994 1.797 - 2TET C44 69 2.088 1.993 1.925 - 2TET H20 70 1.858 2.242 1.875 - 2TET H21 71 1.967 2.238 1.652 - 2TET H22 72 2.408 1.998 1.356 - 2TET H23 73 2.374 1.845 1.161 - 2TET H24 74 2.441 2.016 1.142 - 2TET H25 75 2.350 1.929 1.016 - 2TET H26 76 1.988 2.047 1.260 - 2TET H27 77 1.937 2.084 1.486 - 2TET H28 78 2.458 1.848 1.560 - 2TET H29 79 2.662 1.853 1.717 - 2TET H30 80 2.669 2.015 1.898 - 2TET H31 81 2.337 2.226 1.723 - 2TET H32 82 2.583 2.203 2.003 - 2TET H33 83 2.308 2.248 1.937 - 2TET H34 84 2.504 2.420 1.807 - 2TET H35 85 2.650 2.333 1.784 - 2TET H36 86 2.618 2.427 1.941 - 2TET H37 87 2.217 1.919 1.781 - 2TET H38 88 2.119 1.919 1.997 - 3TET C45 89 2.375 2.319 2.115 - 3TET O5 90 2.477 2.323 2.185 - 3TET C46 91 2.241 2.363 2.167 - 3TET C47 92 2.126 2.356 2.084 - 3TET C48 93 2.008 2.414 2.133 - 3TET C49 94 1.996 2.477 2.255 - 3TET C50 95 1.867 2.541 2.296 - 3TET C51 96 1.806 2.537 2.422 - 3TET C52 97 1.678 2.585 2.438 - 3TET C53 98 1.617 2.653 2.342 - 3TET O6 99 1.491 2.700 2.375 - 3TET C54 100 1.419 2.771 2.276 - 3TET C55 101 1.676 2.672 2.215 - 3TET C56 102 1.796 2.610 2.194 - 3TET C57 103 1.867 2.474 2.537 - 3TET C58 104 1.872 2.543 2.655 - 3TET C59 105 1.926 2.483 2.770 - 3TET C60 106 1.969 2.354 2.769 - 3TET C61 107 1.957 2.279 2.649 - 3TET C62 108 1.909 2.338 2.533 - 3TET C63 109 2.003 2.137 2.648 - 3TET N3 110 2.098 2.106 2.542 - 3TET C64 111 1.881 2.042 2.640 - 3TET C65 112 2.109 2.472 2.338 - 3TET C66 113 2.226 2.424 2.292 - 3TET H39 114 2.132 2.305 1.989 - 3TET H40 115 1.919 2.407 2.069 - 3TET H41 116 1.633 2.571 2.536 - 3TET H42 117 1.480 2.848 2.225 - 3TET H43 118 1.330 2.821 2.315 - 3TET H44 119 1.375 2.700 2.205 - 3TET H45 120 1.625 2.723 2.133 - 3TET H46 121 1.843 2.627 2.099 - 3TET H47 122 1.833 2.644 2.655 - 3TET H48 123 1.938 2.547 2.857 - 3TET H49 124 2.011 2.309 2.859 - 3TET H50 125 1.905 2.288 2.437 - 3TET H51 126 2.039 2.114 2.747 - 3TET H52 127 2.054 2.098 2.450 - 3TET H53 128 1.917 1.941 2.617 - 3TET H54 129 1.807 2.069 2.564 - 3TET H55 130 1.823 2.036 2.732 - 3TET H56 131 2.092 2.523 2.432 - 3TET H57 132 2.311 2.424 2.359 - 4TET C67 133 2.222 2.054 2.565 - 4TET O7 134 2.269 2.040 2.678 - 4TET C68 135 2.293 1.992 2.451 - 4TET C69 136 2.281 2.051 2.322 - 4TET C70 137 2.347 2.000 2.211 - 4TET C71 138 2.419 1.882 2.223 - 4TET C72 139 2.483 1.802 2.113 - 4TET C73 140 2.623 1.781 2.106 - 4TET C74 141 2.671 1.701 1.997 - 4TET C75 142 2.586 1.631 1.906 - 4TET O8 143 2.626 1.542 1.804 - 4TET C76 144 2.767 1.543 1.774 - 4TET C77 145 2.444 1.645 1.929 - 4TET C78 146 2.396 1.733 2.023 - 4TET C79 147 2.719 1.840 2.199 - 4TET C80 148 2.813 1.767 2.269 - 4TET C81 149 2.901 1.825 2.357 - 4TET C82 150 2.901 1.962 2.371 - 4TET C83 151 2.808 2.043 2.308 - 4TET C84 152 2.718 1.977 2.219 - 4TET C85 153 2.813 2.192 2.337 - 4TET N4 154 2.685 2.238 2.383 - 4TET C86 155 2.850 2.275 2.212 - 4TET C87 156 2.441 1.829 2.355 - 4TET C88 157 2.382 1.885 2.467 - 4TET H58 158 2.210 2.132 2.307 - 4TET H59 159 2.338 2.048 2.113 - 4TET H60 160 2.779 1.692 1.991 - 4TET H61 161 2.819 1.486 1.852 - 4TET H62 162 2.806 1.644 1.760 - 4TET H63 163 2.797 1.496 1.680 - 4TET H64 164 2.385 1.585 1.861 - 4TET H65 165 2.291 1.743 2.050 - 4TET H66 166 2.825 1.659 2.269 - 4TET H67 167 2.981 1.767 2.402 - 4TET H68 168 2.979 2.002 2.436 - 4TET H69 169 2.649 2.038 2.162 - 4TET H70 170 2.891 2.206 2.412 - 4TET H71 171 2.610 2.275 2.326 - 4TET H72 172 2.944 2.241 2.166 - 4TET H73 173 2.856 2.378 2.250 - 4TET H74 174 2.762 2.277 2.147 - 4TET H75 175 2.508 1.745 2.363 - 4TET H76 176 2.388 1.834 2.562 - 5CAP C89 177 1.929 2.735 1.722 - 5CAP O9 178 1.857 2.632 1.789 - 5CAP H77 179 1.929 2.823 1.788 - 5CAP H78 180 1.883 2.773 1.630 - 5CAP H79 181 2.029 2.702 1.695 - 6CAP C90 182 2.712 2.273 2.825 - 6CAP C91 183 2.711 2.150 2.738 - 6CAP C92 184 2.579 2.084 2.755 - 6CAP C93 185 2.817 2.043 2.772 - 6CAP O10 186 2.742 2.174 2.597 - 6CAP C94 187 2.659 2.242 2.517 - 6CAP O11 188 2.562 2.312 2.548 - 6CAP H80 189 2.684 2.241 2.925 - 6CAP H81 190 2.639 2.348 2.791 - 6CAP H82 191 2.811 2.319 2.834 - 6CAP H83 192 2.546 2.058 2.856 - 6CAP H84 193 2.575 1.989 2.701 - 6CAP H85 194 2.499 2.143 2.713 - 6CAP H86 195 2.813 1.992 2.869 - 6CAP H87 196 2.809 1.961 2.698 - 6CAP H88 197 2.909 2.101 2.761 - 4.32323 4.32323 4.32323 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18400.0 - 197 - 1TET C1 1 1.973 2.369 1.731 - 1TET O1 2 2.066 2.382 1.804 - 1TET C2 3 1.840 2.381 1.786 - 1TET C3 4 1.727 2.343 1.708 - 1TET C4 5 1.599 2.367 1.748 - 1TET C5 6 1.575 2.426 1.876 - 1TET C6 7 1.431 2.451 1.919 - 1TET C7 8 1.374 2.420 2.039 - 1TET C8 9 1.240 2.447 2.062 - 1TET C9 10 1.161 2.513 1.971 - 1TET O2 11 1.033 2.530 2.007 - 1TET C10 12 0.947 2.596 1.913 - 1TET C11 13 1.213 2.542 1.844 - 1TET C12 14 1.348 2.510 1.820 - 1TET C13 15 1.447 2.351 2.150 - 1TET C14 16 1.434 2.400 2.281 - 1TET C15 17 1.480 2.327 2.383 - 1TET C16 18 1.566 2.216 2.358 - 1TET C17 19 1.587 2.168 2.228 - 1TET C18 20 1.521 2.235 2.122 - 1TET C19 21 1.658 2.037 2.203 - 1TET N1 22 1.767 2.059 2.102 - 1TET C20 23 1.554 1.937 2.156 - 1TET C21 24 1.680 2.465 1.957 - 1TET C22 25 1.807 2.438 1.915 - 1TET H1 26 1.736 2.294 1.612 - 1TET H2 27 1.524 2.328 1.681 - 1TET H3 28 1.188 2.425 2.155 - 1TET H4 29 0.953 2.539 1.820 - 1TET H5 30 0.982 2.698 1.890 - 1TET H6 31 0.846 2.599 1.955 - 1TET H7 32 1.165 2.590 1.759 - 1TET H8 33 1.381 2.528 1.718 - 1TET H9 34 1.372 2.485 2.307 - 1TET H10 35 1.472 2.345 2.491 - 1TET H11 36 1.610 2.173 2.448 - 1TET H12 37 1.528 2.193 2.022 - 1TET H13 38 1.703 2.005 2.296 - 1TET H14 39 1.748 2.101 2.010 - 1TET H15 40 1.606 1.847 2.119 - 1TET H16 41 1.499 1.973 2.069 - 1TET H17 42 1.487 1.915 2.239 - 1TET H18 43 1.664 2.513 2.054 - 1TET H19 44 1.891 2.473 1.975 - 2TET C23 45 1.894 2.000 2.105 - 2TET O3 46 1.948 1.960 2.207 - 2TET C24 47 1.962 1.982 1.975 - 2TET C25 48 1.909 2.022 1.854 - 2TET C26 49 1.969 1.998 1.732 - 2TET C27 50 2.101 1.946 1.733 - 2TET C28 51 2.168 1.908 1.601 - 2TET C29 52 2.304 1.939 1.566 - 2TET C30 53 2.349 1.903 1.438 - 2TET C31 54 2.269 1.847 1.340 - 2TET O4 55 2.323 1.817 1.211 - 2TET C32 56 2.225 1.800 1.105 - 2TET C33 57 2.140 1.810 1.382 - 2TET C34 58 2.086 1.851 1.502 - 2TET C35 59 2.399 1.999 1.651 - 2TET C36 60 2.530 1.944 1.674 - 2TET C37 61 2.622 2.008 1.758 - 2TET C38 62 2.594 2.131 1.820 - 2TET C39 63 2.466 2.183 1.803 - 2TET C40 64 2.364 2.117 1.726 - 2TET C41 65 2.436 2.305 1.887 - 2TET N2 66 2.314 2.284 1.973 - 2TET C42 67 2.426 2.423 1.795 - 2TET C43 68 2.160 1.908 1.856 - 2TET C44 69 2.091 1.922 1.979 - 2TET H20 70 1.812 2.071 1.846 - 2TET H21 71 1.926 2.035 1.640 - 2TET H22 72 2.450 1.924 1.404 - 2TET H23 73 2.188 1.698 1.112 - 2TET H24 74 2.274 1.807 1.007 - 2TET H25 75 2.148 1.877 1.117 - 2TET H26 76 2.070 1.769 1.310 - 2TET H27 77 1.981 1.834 1.525 - 2TET H28 78 2.563 1.848 1.636 - 2TET H29 79 2.721 1.964 1.768 - 2TET H30 80 2.669 2.168 1.888 - 2TET H31 81 2.264 2.157 1.721 - 2TET H32 82 2.528 2.316 1.944 - 2TET H33 83 2.227 2.317 1.932 - 2TET H34 84 2.408 2.514 1.853 - 2TET H35 85 2.341 2.410 1.728 - 2TET H36 86 2.523 2.435 1.748 - 2TET H37 87 2.263 1.871 1.851 - 2TET H38 88 2.145 1.906 2.072 - 3TET C45 89 2.320 2.254 2.106 - 3TET O5 90 2.424 2.220 2.160 - 3TET C46 91 2.201 2.283 2.194 - 3TET C47 92 2.069 2.286 2.140 - 3TET C48 93 1.965 2.317 2.223 - 3TET C49 94 1.980 2.344 2.364 - 3TET C50 95 1.867 2.383 2.451 - 3TET C51 96 1.833 2.315 2.568 - 3TET C52 97 1.735 2.367 2.653 - 3TET C53 98 1.668 2.485 2.614 - 3TET O6 99 1.586 2.529 2.717 - 3TET C54 100 1.509 2.656 2.712 - 3TET C55 101 1.684 2.541 2.493 - 3TET C56 102 1.781 2.491 2.406 - 3TET C57 103 1.902 2.198 2.627 - 3TET C58 104 1.959 2.211 2.757 - 3TET C59 105 2.014 2.101 2.818 - 3TET C60 106 2.000 1.978 2.758 - 3TET C61 107 1.945 1.957 2.629 - 3TET C62 108 1.898 2.074 2.565 - 3TET C63 109 1.932 1.817 2.571 - 3TET N3 110 2.011 1.810 2.447 - 3TET C64 111 1.785 1.786 2.536 - 3TET C65 112 2.112 2.334 2.417 - 3TET C66 113 2.221 2.302 2.332 - 3TET H39 114 2.054 2.270 2.034 - 3TET H40 115 1.864 2.317 2.186 - 3TET H41 116 1.705 2.329 2.751 - 3TET H42 117 1.418 2.635 2.655 - 3TET H43 118 1.569 2.740 2.676 - 3TET H44 119 1.472 2.679 2.813 - 3TET H45 120 1.633 2.631 2.460 - 3TET H46 121 1.800 2.525 2.306 - 3TET H47 122 1.962 2.310 2.801 - 3TET H48 123 2.058 2.111 2.916 - 3TET H49 124 2.042 1.894 2.812 - 3TET H50 125 1.841 2.067 2.472 - 3TET H51 126 1.964 1.739 2.641 - 3TET H52 127 2.009 1.893 2.387 - 3TET H53 128 1.773 1.677 2.530 - 3TET H54 129 1.756 1.826 2.440 - 3TET H55 130 1.720 1.821 2.618 - 3TET H56 131 2.122 2.335 2.525 - 3TET H57 132 2.320 2.294 2.375 - 4TET C67 133 2.096 1.707 2.416 - 4TET O7 134 2.093 1.607 2.490 - 4TET C68 135 2.215 1.716 2.328 - 4TET C69 136 2.266 1.846 2.299 - 4TET C70 137 2.371 1.869 2.208 - 4TET C71 138 2.446 1.761 2.162 - 4TET C72 139 2.561 1.778 2.077 - 4TET C73 140 2.680 1.848 2.121 - 4TET C74 141 2.790 1.844 2.040 - 4TET C75 142 2.793 1.779 1.913 - 4TET O8 143 2.905 1.782 1.838 - 4TET C76 144 2.920 1.698 1.717 - 4TET C77 145 2.674 1.717 1.882 - 4TET C78 146 2.566 1.706 1.961 - 4TET C79 147 2.685 1.927 2.247 - 4TET C80 148 2.656 1.863 2.368 - 4TET C81 149 2.668 1.932 2.490 - 4TET C82 150 2.694 2.067 2.485 - 4TET C83 151 2.718 2.138 2.367 - 4TET C84 152 2.715 2.066 2.249 - 4TET C85 153 2.741 2.285 2.375 - 4TET N4 154 2.625 2.358 2.335 - 4TET C86 155 2.860 2.318 2.281 - 4TET C87 156 2.398 1.635 2.199 - 4TET C88 157 2.285 1.609 2.273 - 4TET H58 158 2.224 1.937 2.339 - 4TET H59 159 2.399 1.972 2.191 - 4TET H60 160 2.880 1.899 2.064 - 4TET H61 161 2.885 1.597 1.739 - 4TET H62 162 3.027 1.703 1.692 - 4TET H63 163 2.870 1.739 1.630 - 4TET H64 164 2.668 1.657 1.792 - 4TET H65 165 2.483 1.640 1.933 - 4TET H66 166 2.636 1.757 2.372 - 4TET H67 167 2.666 1.880 2.586 - 4TET H68 168 2.700 2.118 2.581 - 4TET H69 169 2.739 2.111 2.153 - 4TET H70 170 2.778 2.309 2.476 - 4TET H71 171 2.557 2.305 2.281 - 4TET H72 172 2.822 2.307 2.180 - 4TET H73 173 2.946 2.251 2.294 - 4TET H74 174 2.889 2.423 2.299 - 4TET H75 175 2.453 1.549 2.159 - 4TET H76 176 2.264 1.505 2.296 - 5CAP C89 177 2.107 2.322 1.542 - 5CAP O9 178 1.982 2.329 1.599 - 5CAP H77 179 2.154 2.227 1.565 - 5CAP H78 180 2.169 2.404 1.579 - 5CAP H79 181 2.099 2.329 1.433 - 6CAP C90 182 2.664 2.660 2.700 - 6CAP C91 183 2.586 2.641 2.574 - 6CAP C92 184 2.630 2.753 2.470 - 6CAP C93 185 2.436 2.653 2.604 - 6CAP O10 186 2.626 2.509 2.521 - 6CAP C94 187 2.579 2.465 2.401 - 6CAP O11 188 2.479 2.511 2.344 - 6CAP H80 189 2.770 2.674 2.674 - 6CAP H81 190 2.660 2.571 2.764 - 6CAP H82 191 2.635 2.750 2.755 - 6CAP H83 192 2.630 2.849 2.522 - 6CAP H84 193 2.570 2.750 2.379 - 6CAP H85 194 2.730 2.730 2.431 - 6CAP H86 195 2.408 2.739 2.665 - 6CAP H87 196 2.375 2.657 2.514 - 6CAP H88 197 2.406 2.566 2.665 - 4.32633 4.32633 4.32633 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18800.0 - 197 - 1TET C1 1 1.345 2.398 1.465 - 1TET O1 2 1.275 2.377 1.365 - 1TET C2 3 1.305 2.333 1.586 - 1TET C3 4 1.388 2.247 1.652 - 1TET C4 5 1.346 2.190 1.773 - 1TET C5 6 1.219 2.218 1.824 - 1TET C6 7 1.171 2.156 1.949 - 1TET C7 8 1.255 2.144 2.065 - 1TET C8 9 1.207 2.068 2.174 - 1TET C9 10 1.079 2.014 2.181 - 1TET O2 11 1.041 1.973 2.308 - 1TET C10 12 0.902 1.929 2.326 - 1TET C11 13 0.996 2.025 2.069 - 1TET C12 14 1.042 2.095 1.948 - 1TET C13 15 1.389 2.214 2.082 - 1TET C14 16 1.392 2.357 2.057 - 1TET C15 17 1.508 2.426 2.080 - 1TET C16 18 1.623 2.352 2.115 - 1TET C17 19 1.626 2.213 2.125 - 1TET C18 20 1.503 2.144 2.110 - 1TET C19 21 1.758 2.152 2.161 - 1TET N1 22 1.847 2.153 2.049 - 1TET C20 23 1.751 2.007 2.212 - 1TET C21 24 1.133 2.303 1.753 - 1TET C22 25 1.177 2.361 1.632 - 1TET H1 26 1.489 2.233 1.615 - 1TET H2 27 1.413 2.117 1.816 - 1TET H3 28 1.267 2.066 2.265 - 1TET H4 29 0.838 2.018 2.320 - 1TET H5 30 0.894 1.883 2.424 - 1TET H6 31 0.874 1.854 2.252 - 1TET H7 32 0.897 1.981 2.074 - 1TET H8 33 0.969 2.101 1.867 - 1TET H9 34 1.300 2.403 2.022 - 1TET H10 35 1.503 2.533 2.062 - 1TET H11 36 1.714 2.409 2.136 - 1TET H12 37 1.496 2.035 2.114 - 1TET H13 38 1.807 2.217 2.234 - 1TET H14 39 1.800 2.134 1.961 - 1TET H15 40 1.689 2.016 2.302 - 1TET H16 41 1.845 1.969 2.254 - 1TET H17 42 1.704 1.942 2.139 - 1TET H18 43 1.032 2.319 1.789 - 1TET H19 44 1.099 2.417 1.579 - 2TET C23 45 1.983 2.130 2.052 - 2TET O3 46 2.037 2.119 2.162 - 2TET C24 47 2.061 2.130 1.932 - 2TET C25 48 2.026 2.220 1.827 - 2TET C26 49 2.099 2.212 1.707 - 2TET C27 50 2.204 2.123 1.682 - 2TET C28 51 2.281 2.123 1.552 - 2TET C29 52 2.419 2.085 1.551 - 2TET C30 53 2.485 2.079 1.425 - 2TET C31 54 2.418 2.113 1.305 - 2TET O4 55 2.502 2.102 1.191 - 2TET C32 56 2.446 2.084 1.058 - 2TET C33 57 2.282 2.149 1.308 - 2TET C34 58 2.218 2.158 1.435 - 2TET C35 59 2.505 2.062 1.665 - 2TET C36 60 2.577 1.937 1.675 - 2TET C37 61 2.664 1.915 1.784 - 2TET C38 62 2.673 2.007 1.890 - 2TET C39 63 2.605 2.132 1.878 - 2TET C40 64 2.523 2.157 1.762 - 2TET C41 65 2.622 2.239 1.985 - 2TET N2 66 2.493 2.282 2.029 - 2TET C42 67 2.707 2.361 1.944 - 2TET C43 68 2.228 2.026 1.791 - 2TET C44 69 2.159 2.030 1.909 - 2TET H20 70 1.936 2.282 1.825 - 2TET H21 71 2.064 2.276 1.628 - 2TET H22 72 2.590 2.060 1.406 - 2TET H23 73 2.370 2.158 1.040 - 2TET H24 74 2.407 1.982 1.051 - 2TET H25 75 2.525 2.092 0.983 - 2TET H26 76 2.221 2.168 1.220 - 2TET H27 77 2.117 2.194 1.452 - 2TET H28 78 2.570 1.864 1.595 - 2TET H29 79 2.718 1.822 1.787 - 2TET H30 80 2.731 1.992 1.980 - 2TET H31 81 2.474 2.253 1.753 - 2TET H32 82 2.680 2.194 2.066 - 2TET H33 83 2.416 2.276 1.963 - 2TET H34 84 2.664 2.458 1.975 - 2TET H35 85 2.720 2.362 1.836 - 2TET H36 86 2.808 2.364 1.986 - 2TET H37 87 2.300 1.946 1.778 - 2TET H38 88 2.175 1.964 1.993 - 3TET C45 89 2.460 2.318 2.157 - 3TET O5 90 2.546 2.322 2.246 - 3TET C46 91 2.325 2.382 2.185 - 3TET C47 92 2.232 2.390 2.081 - 3TET C48 93 2.104 2.450 2.103 - 3TET C49 94 2.070 2.516 2.223 - 3TET C50 95 1.936 2.583 2.239 - 3TET C51 96 1.864 2.580 2.360 - 3TET C52 97 1.739 2.644 2.362 - 3TET C53 98 1.689 2.722 2.260 - 3TET O6 99 1.566 2.779 2.294 - 3TET C54 100 1.525 2.891 2.221 - 3TET C55 101 1.767 2.738 2.144 - 3TET C56 102 1.889 2.670 2.139 - 3TET C57 103 1.901 2.515 2.489 - 3TET C58 104 1.905 2.595 2.603 - 3TET C59 105 1.929 2.549 2.728 - 3TET C60 106 1.969 2.417 2.743 - 3TET C61 107 1.966 2.328 2.631 - 3TET C62 108 1.937 2.382 2.503 - 3TET C63 109 1.999 2.182 2.646 - 3TET N3 110 2.106 2.144 2.552 - 3TET C64 111 1.876 2.091 2.639 - 3TET C65 112 2.165 2.509 2.322 - 3TET C66 113 2.287 2.435 2.310 - 3TET H39 114 2.257 2.350 1.984 - 3TET H40 115 2.028 2.434 2.027 - 3TET H41 116 1.684 2.637 2.456 - 3TET H42 117 1.581 2.983 2.241 - 3TET H43 118 1.427 2.928 2.254 - 3TET H44 119 1.527 2.868 2.115 - 3TET H45 120 1.737 2.806 2.064 - 3TET H46 121 1.947 2.686 2.048 - 3TET H47 122 1.883 2.701 2.597 - 3TET H48 123 1.921 2.623 2.807 - 3TET H49 124 2.015 2.383 2.835 - 3TET H50 125 1.937 2.323 2.413 - 3TET H51 126 2.048 2.177 2.744 - 3TET H52 127 2.133 2.214 2.483 - 3TET H53 128 1.800 2.120 2.713 - 3TET H54 129 1.910 1.988 2.652 - 3TET H55 130 1.830 2.107 2.541 - 3TET H56 131 2.145 2.552 2.420 - 3TET H57 132 2.361 2.425 2.390 - 4TET C67 133 2.192 2.043 2.573 - 4TET O7 134 2.180 1.965 2.671 - 4TET C68 135 2.281 1.987 2.467 - 4TET C69 136 2.286 2.049 2.337 - 4TET C70 137 2.360 1.991 2.234 - 4TET C71 138 2.431 1.874 2.255 - 4TET C72 139 2.490 1.792 2.148 - 4TET C73 140 2.628 1.760 2.144 - 4TET C74 141 2.676 1.685 2.039 - 4TET C75 142 2.593 1.633 1.938 - 4TET O8 143 2.658 1.556 1.849 - 4TET C76 144 2.600 1.506 1.730 - 4TET C77 145 2.459 1.670 1.939 - 4TET C78 146 2.408 1.744 2.045 - 4TET C79 147 2.726 1.806 2.248 - 4TET C80 148 2.815 1.718 2.307 - 4TET C81 149 2.902 1.756 2.403 - 4TET C82 150 2.908 1.889 2.447 - 4TET C83 151 2.818 1.983 2.392 - 4TET C84 152 2.730 1.940 2.288 - 4TET C85 153 2.820 2.121 2.444 - 4TET N4 154 2.680 2.158 2.480 - 4TET C86 155 2.863 2.223 2.335 - 4TET C87 156 2.439 1.824 2.383 - 4TET C88 157 2.363 1.875 2.490 - 4TET H58 158 2.230 2.138 2.311 - 4TET H59 159 2.344 2.031 2.135 - 4TET H60 160 2.782 1.666 2.040 - 4TET H61 161 2.502 1.465 1.757 - 4TET H62 162 2.657 1.423 1.686 - 4TET H63 163 2.580 1.584 1.655 - 4TET H64 164 2.389 1.628 1.867 - 4TET H65 165 2.301 1.763 2.045 - 4TET H66 166 2.812 1.611 2.286 - 4TET H67 167 2.966 1.682 2.451 - 4TET H68 168 2.965 1.916 2.535 - 4TET H69 169 2.665 2.012 2.241 - 4TET H70 170 2.890 2.138 2.527 - 4TET H71 171 2.639 2.234 2.425 - 4TET H72 172 2.801 2.211 2.246 - 4TET H73 173 2.969 2.202 2.314 - 4TET H74 174 2.871 2.324 2.374 - 4TET H75 175 2.495 1.734 2.400 - 4TET H76 176 2.354 1.831 2.589 - 5CAP C89 177 1.503 2.535 1.348 - 5CAP O9 178 1.465 2.477 1.470 - 5CAP H77 179 1.521 2.456 1.274 - 5CAP H78 180 1.595 2.592 1.362 - 5CAP H79 181 1.420 2.601 1.320 - 6CAP C90 182 2.782 2.025 2.917 - 6CAP C91 183 2.692 2.127 2.844 - 6CAP C92 184 2.727 2.267 2.893 - 6CAP C93 185 2.549 2.087 2.884 - 6CAP O10 186 2.714 2.110 2.706 - 6CAP C94 187 2.647 2.176 2.610 - 6CAP O11 188 2.558 2.259 2.631 - 6CAP H80 189 2.887 2.026 2.882 - 6CAP H81 190 2.747 1.924 2.898 - 6CAP H82 191 2.784 2.050 3.023 - 6CAP H83 192 2.680 2.350 2.841 - 6CAP H84 193 2.835 2.283 2.883 - 6CAP H85 194 2.708 2.274 3.000 - 6CAP H86 195 2.554 2.043 2.984 - 6CAP H87 196 2.478 2.168 2.901 - 6CAP H88 197 2.520 2.011 2.811 - 4.33093 4.33093 4.33093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 19000.0 - 197 - 1TET C1 1 1.681 2.832 1.908 - 1TET O1 2 1.802 2.813 1.943 - 1TET C2 3 1.600 2.711 1.875 - 1TET C3 4 1.637 2.581 1.910 - 1TET C4 5 1.545 2.472 1.899 - 1TET C5 6 1.410 2.490 1.849 - 1TET C6 7 1.320 2.373 1.820 - 1TET C7 8 1.312 2.261 1.906 - 1TET C8 9 1.242 2.142 1.864 - 1TET C9 10 1.177 2.141 1.736 - 1TET O2 11 1.111 2.032 1.683 - 1TET C10 12 1.085 1.927 1.783 - 1TET C11 13 1.187 2.255 1.655 - 1TET C12 14 1.254 2.369 1.696 - 1TET C13 15 1.368 2.266 2.034 - 1TET C14 16 1.340 2.366 2.131 - 1TET C15 17 1.399 2.361 2.259 - 1TET C16 18 1.490 2.260 2.292 - 1TET C17 19 1.524 2.163 2.195 - 1TET C18 20 1.459 2.165 2.070 - 1TET C19 21 1.638 2.062 2.223 - 1TET N1 22 1.732 2.052 2.106 - 1TET C20 23 1.574 1.927 2.248 - 1TET C21 24 1.380 2.619 1.799 - 1TET C22 25 1.472 2.728 1.818 - 1TET H1 26 1.739 2.561 1.944 - 1TET H2 27 1.582 2.376 1.934 - 1TET H3 28 1.245 2.058 1.931 - 1TET H4 29 1.044 1.839 1.732 - 1TET H5 30 1.019 1.957 1.865 - 1TET H6 31 1.180 1.887 1.819 - 1TET H7 32 1.126 2.247 1.566 - 1TET H8 33 1.260 2.451 1.624 - 1TET H9 34 1.266 2.440 2.105 - 1TET H10 35 1.380 2.444 2.325 - 1TET H11 36 1.539 2.263 2.388 - 1TET H12 37 1.482 2.079 2.008 - 1TET H13 38 1.690 2.089 2.314 - 1TET H14 39 1.689 2.055 2.014 - 1TET H15 40 1.655 1.859 2.276 - 1TET H16 41 1.531 1.888 2.154 - 1TET H17 42 1.500 1.921 2.328 - 1TET H18 43 1.281 2.636 1.757 - 1TET H19 44 1.438 2.828 1.797 - 2TET C23 45 1.866 2.012 2.114 - 2TET O3 46 1.906 1.968 2.220 - 2TET C24 47 1.949 2.018 1.998 - 2TET C25 48 1.931 2.123 1.901 - 2TET C26 49 2.003 2.118 1.778 - 2TET C27 50 2.093 2.018 1.747 - 2TET C28 51 2.176 2.021 1.618 - 2TET C29 52 2.315 1.990 1.606 - 2TET C30 53 2.373 1.975 1.479 - 2TET C31 54 2.303 2.005 1.360 - 2TET O4 55 2.366 2.006 1.236 - 2TET C32 56 2.311 2.088 1.136 - 2TET C33 57 2.167 2.038 1.377 - 2TET C34 58 2.107 2.047 1.500 - 2TET C35 59 2.404 1.965 1.718 - 2TET C36 60 2.495 1.862 1.728 - 2TET C37 61 2.587 1.848 1.832 - 2TET C38 62 2.584 1.945 1.932 - 2TET C39 63 2.486 2.055 1.931 - 2TET C40 64 2.402 2.065 1.822 - 2TET C41 65 2.506 2.161 2.035 - 2TET N2 66 2.374 2.197 2.084 - 2TET C42 67 2.593 2.279 1.986 - 2TET C43 68 2.117 1.918 1.841 - 2TET C44 69 2.049 1.917 1.964 - 2TET H20 70 1.860 2.202 1.922 - 2TET H21 71 1.978 2.199 1.710 - 2TET H22 72 2.478 1.950 1.470 - 2TET H23 73 2.297 2.192 1.167 - 2TET H24 74 2.212 2.048 1.112 - 2TET H25 75 2.364 2.076 1.041 - 2TET H26 76 2.109 2.069 1.290 - 2TET H27 77 2.003 2.080 1.495 - 2TET H28 78 2.503 1.791 1.646 - 2TET H29 79 2.648 1.757 1.832 - 2TET H30 80 2.651 1.934 2.018 - 2TET H31 81 2.344 2.155 1.807 - 2TET H32 82 2.558 2.119 2.121 - 2TET H33 83 2.291 2.176 2.029 - 2TET H34 84 2.693 2.248 1.953 - 2TET H35 85 2.605 2.360 2.057 - 2TET H36 86 2.548 2.326 1.898 - 2TET H37 87 2.187 1.836 1.829 - 2TET H38 88 2.052 1.830 2.030 - 3TET C45 89 2.345 2.270 2.199 - 3TET O5 90 2.444 2.285 2.267 - 3TET C46 91 2.204 2.310 2.238 - 3TET C47 92 2.104 2.299 2.144 - 3TET C48 93 1.976 2.344 2.172 - 3TET C49 94 1.940 2.392 2.298 - 3TET C50 95 1.816 2.463 2.326 - 3TET C51 96 1.741 2.454 2.447 - 3TET C52 97 1.623 2.530 2.456 - 3TET C53 98 1.589 2.625 2.358 - 3TET O6 99 1.478 2.710 2.371 - 3TET C54 100 1.382 2.686 2.473 - 3TET C55 101 1.660 2.628 2.241 - 3TET C56 102 1.773 2.552 2.228 - 3TET C57 103 1.775 2.365 2.560 - 3TET C58 104 1.756 2.414 2.694 - 3TET C59 105 1.792 2.332 2.798 - 3TET C60 106 1.835 2.203 2.780 - 3TET C61 107 1.843 2.148 2.651 - 3TET C62 108 1.816 2.226 2.544 - 3TET C63 109 1.891 1.998 2.641 - 3TET N3 110 1.999 1.990 2.544 - 3TET C64 111 1.773 1.904 2.598 - 3TET C65 112 2.048 2.396 2.396 - 3TET C66 113 2.177 2.358 2.361 - 3TET H39 114 2.127 2.266 2.044 - 3TET H40 115 1.901 2.342 2.092 - 3TET H41 116 1.559 2.517 2.543 - 3TET H42 117 1.412 2.733 2.568 - 3TET H43 118 1.366 2.579 2.483 - 3TET H44 119 1.290 2.733 2.441 - 3TET H45 120 1.632 2.708 2.174 - 3TET H46 121 1.832 2.569 2.139 - 3TET H47 122 1.718 2.514 2.708 - 3TET H48 123 1.792 2.367 2.900 - 3TET H49 124 1.864 2.147 2.868 - 3TET H50 125 1.827 2.186 2.444 - 3TET H51 126 1.931 1.959 2.734 - 3TET H52 127 1.967 1.962 2.450 - 3TET H53 128 1.717 1.953 2.518 - 3TET H54 129 1.709 1.885 2.685 - 3TET H55 130 1.808 1.807 2.563 - 3TET H56 131 2.025 2.438 2.493 - 3TET H57 132 2.246 2.367 2.445 - 4TET C67 133 2.135 1.996 2.571 - 4TET O7 134 2.178 2.024 2.680 - 4TET C68 135 2.224 1.919 2.483 - 4TET C69 136 2.212 1.930 2.345 - 4TET C70 137 2.310 1.864 2.263 - 4TET C71 138 2.410 1.780 2.321 - 4TET C72 139 2.510 1.716 2.225 - 4TET C73 140 2.652 1.730 2.226 - 4TET C74 141 2.725 1.656 2.133 - 4TET C75 142 2.665 1.565 2.042 - 4TET O8 143 2.735 1.487 1.953 - 4TET C76 144 2.879 1.491 1.960 - 4TET C77 145 2.530 1.558 2.040 - 4TET C78 146 2.450 1.626 2.133 - 4TET C79 147 2.721 1.825 2.322 - 4TET C80 148 2.841 1.782 2.385 - 4TET C81 149 2.923 1.867 2.457 - 4TET C82 150 2.887 2.002 2.473 - 4TET C83 151 2.762 2.044 2.418 - 4TET C84 152 2.676 1.957 2.346 - 4TET C85 153 2.714 2.190 2.441 - 4TET N4 154 2.817 2.278 2.494 - 4TET C86 155 2.596 2.179 2.536 - 4TET C87 156 2.421 1.775 2.460 - 4TET C88 157 2.325 1.844 2.538 - 4TET H58 158 2.131 1.990 2.305 - 4TET H59 159 2.312 1.879 2.155 - 4TET H60 160 2.832 1.668 2.138 - 4TET H61 161 2.920 1.452 2.055 - 4TET H62 162 2.916 1.592 1.945 - 4TET H63 163 2.919 1.435 1.874 - 4TET H64 164 2.491 1.488 1.968 - 4TET H65 165 2.342 1.612 2.138 - 4TET H66 166 2.874 1.680 2.363 - 4TET H67 167 3.013 1.826 2.501 - 4TET H68 168 2.951 2.061 2.538 - 4TET H69 169 2.581 1.993 2.312 - 4TET H70 170 2.676 2.230 2.346 - 4TET H71 171 2.840 2.279 2.592 - 4TET H72 172 2.524 2.103 2.504 - 4TET H73 173 2.547 2.276 2.545 - 4TET H74 174 2.632 2.142 2.633 - 4TET H75 175 2.503 1.719 2.503 - 4TET H76 176 2.333 1.827 2.645 - 5CAP C89 177 1.699 3.068 1.916 - 5CAP O9 178 1.617 2.952 1.905 - 5CAP H77 179 1.770 3.063 1.833 - 5CAP H78 180 1.763 3.075 2.005 - 5CAP H79 181 1.643 3.161 1.917 - 6CAP C90 182 2.967 2.337 2.038 - 6CAP C91 183 3.009 2.359 2.184 - 6CAP C92 184 3.060 2.502 2.217 - 6CAP C93 185 3.130 2.263 2.203 - 6CAP O10 186 2.894 2.328 2.274 - 6CAP C94 187 2.913 2.325 2.410 - 6CAP O11 188 3.012 2.360 2.468 - 6CAP H80 189 3.049 2.369 1.973 - 6CAP H81 190 2.877 2.397 2.018 - 6CAP H82 191 2.948 2.232 2.021 - 6CAP H83 192 2.976 2.572 2.215 - 6CAP H84 193 3.134 2.524 2.139 - 6CAP H85 194 3.107 2.519 2.314 - 6CAP H86 195 3.100 2.159 2.185 - 6CAP H87 196 3.214 2.291 2.141 - 6CAP H88 197 3.166 2.259 2.306 - 4.33020 4.33020 4.33020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 19200.0 - 197 - 1TET C1 1 1.955 2.367 1.696 - 1TET O1 2 2.045 2.361 1.787 - 1TET C2 3 1.815 2.368 1.742 - 1TET C3 4 1.707 2.317 1.665 - 1TET C4 5 1.573 2.339 1.703 - 1TET C5 6 1.542 2.394 1.829 - 1TET C6 7 1.405 2.410 1.877 - 1TET C7 8 1.359 2.378 2.014 - 1TET C8 9 1.226 2.394 2.044 - 1TET C9 10 1.130 2.431 1.948 - 1TET O2 11 1.005 2.443 2.000 - 1TET C10 12 0.921 2.531 1.926 - 1TET C11 13 1.166 2.441 1.812 - 1TET C12 14 1.298 2.431 1.777 - 1TET C13 15 1.452 2.337 2.128 - 1TET C14 16 1.438 2.398 2.251 - 1TET C15 17 1.510 2.355 2.360 - 1TET C16 18 1.595 2.248 2.348 - 1TET C17 19 1.605 2.184 2.227 - 1TET C18 20 1.542 2.230 2.116 - 1TET C19 21 1.695 2.057 2.208 - 1TET N1 22 1.781 2.059 2.092 - 1TET C20 23 1.610 1.934 2.206 - 1TET C21 24 1.654 2.446 1.900 - 1TET C22 25 1.788 2.433 1.863 - 1TET H1 26 1.731 2.273 1.570 - 1TET H2 27 1.495 2.296 1.639 - 1TET H3 28 1.189 2.370 2.143 - 1TET H4 29 0.957 2.628 1.891 - 1TET H5 30 0.836 2.560 1.989 - 1TET H6 31 0.879 2.472 1.844 - 1TET H7 32 1.100 2.465 1.730 - 1TET H8 33 1.336 2.451 1.676 - 1TET H9 34 1.372 2.483 2.265 - 1TET H10 35 1.498 2.413 2.451 - 1TET H11 36 1.648 2.211 2.435 - 1TET H12 37 1.547 2.183 2.019 - 1TET H13 38 1.764 2.058 2.293 - 1TET H14 39 1.734 2.094 2.009 - 1TET H15 40 1.532 1.944 2.282 - 1TET H16 41 1.664 1.838 2.215 - 1TET H17 42 1.559 1.929 2.110 - 1TET H18 43 1.636 2.494 1.996 - 1TET H19 44 1.871 2.470 1.923 - 2TET C23 45 1.898 1.982 2.088 - 2TET O3 46 1.942 1.927 2.188 - 2TET C24 47 1.958 1.963 1.955 - 2TET C25 48 1.900 2.024 1.839 - 2TET C26 49 1.973 2.021 1.721 - 2TET C27 50 2.097 1.950 1.707 - 2TET C28 51 2.155 1.942 1.574 - 2TET C29 52 2.294 1.967 1.553 - 2TET C30 53 2.348 1.944 1.420 - 2TET C31 54 2.260 1.920 1.310 - 2TET O4 55 2.302 1.932 1.178 - 2TET C32 56 2.404 2.028 1.150 - 2TET C33 57 2.125 1.903 1.339 - 2TET C34 58 2.074 1.910 1.467 - 2TET C35 59 2.388 2.014 1.657 - 2TET C36 60 2.512 1.954 1.680 - 2TET C37 61 2.601 2.001 1.776 - 2TET C38 62 2.567 2.115 1.846 - 2TET C39 63 2.443 2.176 1.829 - 2TET C40 64 2.352 2.126 1.737 - 2TET C41 65 2.405 2.301 1.914 - 2TET N2 66 2.287 2.266 1.990 - 2TET C42 67 2.377 2.425 1.828 - 2TET C43 68 2.145 1.886 1.820 - 2TET C44 69 2.083 1.899 1.943 - 2TET H20 70 1.815 2.089 1.849 - 2TET H21 71 1.934 2.071 1.633 - 2TET H22 72 2.454 1.958 1.402 - 2TET H23 73 2.402 2.056 1.044 - 2TET H24 74 2.500 1.977 1.167 - 2TET H25 75 2.396 2.121 1.208 - 2TET H26 76 2.063 1.890 1.250 - 2TET H27 77 1.971 1.883 1.487 - 2TET H28 78 2.545 1.868 1.623 - 2TET H29 79 2.698 1.954 1.783 - 2TET H30 80 2.644 2.152 1.913 - 2TET H31 81 2.263 2.182 1.709 - 2TET H32 82 2.486 2.323 1.985 - 2TET H33 83 2.202 2.307 1.952 - 2TET H34 84 2.274 2.423 1.792 - 2TET H35 85 2.451 2.435 1.748 - 2TET H36 86 2.385 2.520 1.884 - 2TET H37 87 2.238 1.830 1.816 - 2TET H38 88 2.123 1.855 2.034 - 3TET C45 89 2.295 2.233 2.123 - 3TET O5 90 2.401 2.197 2.178 - 3TET C46 91 2.181 2.263 2.212 - 3TET C47 92 2.048 2.296 2.174 - 3TET C48 93 1.952 2.339 2.263 - 3TET C49 94 1.983 2.351 2.401 - 3TET C50 95 1.885 2.415 2.493 - 3TET C51 96 1.853 2.358 2.624 - 3TET C52 97 1.761 2.433 2.704 - 3TET C53 98 1.695 2.539 2.651 - 3TET O6 99 1.601 2.604 2.734 - 3TET C54 100 1.484 2.668 2.671 - 3TET C55 101 1.717 2.581 2.523 - 3TET C56 102 1.825 2.533 2.451 - 3TET C57 103 1.916 2.236 2.679 - 3TET C58 104 1.967 2.244 2.806 - 3TET C59 105 2.012 2.127 2.868 - 3TET C60 106 2.005 2.008 2.802 - 3TET C61 107 1.948 1.996 2.678 - 3TET C62 108 1.902 2.113 2.615 - 3TET C63 109 1.942 1.854 2.623 - 3TET N3 110 2.031 1.848 2.516 - 3TET C64 111 1.788 1.825 2.593 - 3TET C65 112 2.113 2.313 2.442 - 3TET C66 113 2.206 2.267 2.349 - 3TET H39 114 2.016 2.290 2.070 - 3TET H40 115 1.849 2.357 2.237 - 3TET H41 116 1.728 2.400 2.802 - 3TET H42 117 1.424 2.599 2.611 - 3TET H43 118 1.515 2.748 2.604 - 3TET H44 119 1.413 2.705 2.745 - 3TET H45 120 1.652 2.659 2.483 - 3TET H46 121 1.844 2.593 2.362 - 3TET H47 122 1.975 2.339 2.859 - 3TET H48 123 2.046 2.141 2.971 - 3TET H49 124 2.039 1.920 2.854 - 3TET H50 125 1.849 2.109 2.521 - 3TET H51 126 1.970 1.780 2.699 - 3TET H52 127 2.027 1.925 2.450 - 3TET H53 128 1.740 1.904 2.535 - 3TET H54 129 1.725 1.813 2.683 - 3TET H55 130 1.780 1.736 2.531 - 3TET H56 131 2.137 2.325 2.547 - 3TET H57 132 2.299 2.242 2.399 - 4TET C67 133 2.096 1.733 2.474 - 4TET O7 134 2.074 1.635 2.537 - 4TET C68 135 2.208 1.731 2.373 - 4TET C69 136 2.270 1.852 2.334 - 4TET C70 137 2.368 1.846 2.236 - 4TET C71 138 2.418 1.721 2.186 - 4TET C72 139 2.538 1.722 2.107 - 4TET C73 140 2.657 1.797 2.141 - 4TET C74 141 2.769 1.782 2.065 - 4TET C75 142 2.771 1.705 1.943 - 4TET O8 143 2.887 1.700 1.864 - 4TET C76 144 2.878 1.619 1.744 - 4TET C77 145 2.654 1.636 1.911 - 4TET C78 146 2.538 1.642 1.994 - 4TET C79 147 2.673 1.887 2.260 - 4TET C80 148 2.658 1.829 2.387 - 4TET C81 149 2.687 1.901 2.501 - 4TET C82 150 2.711 2.036 2.490 - 4TET C83 151 2.713 2.101 2.362 - 4TET C84 152 2.703 2.024 2.246 - 4TET C85 153 2.735 2.251 2.355 - 4TET N4 154 2.617 2.318 2.306 - 4TET C86 155 2.857 2.293 2.275 - 4TET C87 156 2.363 1.599 2.239 - 4TET C88 157 2.255 1.609 2.323 - 4TET H58 158 2.237 1.953 2.356 - 4TET H59 159 2.412 1.940 2.204 - 4TET H60 160 2.862 1.833 2.088 - 4TET H61 161 2.791 1.645 1.682 - 4TET H62 162 2.875 1.512 1.768 - 4TET H63 163 2.965 1.643 1.683 - 4TET H64 164 2.644 1.570 1.825 - 4TET H65 165 2.454 1.584 1.957 - 4TET H66 166 2.632 1.724 2.402 - 4TET H67 167 2.686 1.856 2.601 - 4TET H68 168 2.727 2.095 2.581 - 4TET H69 169 2.700 2.071 2.148 - 4TET H70 170 2.748 2.282 2.460 - 4TET H71 171 2.545 2.272 2.250 - 4TET H72 172 2.875 2.398 2.300 - 4TET H73 173 2.848 2.278 2.167 - 4TET H74 174 2.948 2.240 2.304 - 4TET H75 175 2.398 1.498 2.222 - 4TET H76 176 2.211 1.513 2.350 - 5CAP C89 177 2.108 2.325 1.522 - 5CAP O9 178 1.972 2.353 1.564 - 5CAP H77 179 2.106 2.340 1.413 - 5CAP H78 180 2.150 2.225 1.537 - 5CAP H79 181 2.184 2.395 1.557 - 6CAP C90 182 2.724 2.668 2.598 - 6CAP C91 183 2.628 2.641 2.477 - 6CAP C92 184 2.653 2.751 2.370 - 6CAP C93 185 2.482 2.642 2.523 - 6CAP O10 186 2.666 2.515 2.419 - 6CAP C94 187 2.588 2.452 2.332 - 6CAP O11 188 2.497 2.496 2.266 - 6CAP H80 189 2.714 2.585 2.669 - 6CAP H81 190 2.704 2.764 2.648 - 6CAP H82 191 2.829 2.679 2.569 - 6CAP H83 192 2.625 2.850 2.408 - 6CAP H84 193 2.601 2.734 2.275 - 6CAP H85 194 2.760 2.762 2.350 - 6CAP H86 195 2.464 2.559 2.590 - 6CAP H87 196 2.463 2.738 2.571 - 6CAP H88 197 2.407 2.629 2.444 - 4.31767 4.31767 4.31767 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 21800.0 - 197 - 1TET C1 1 1.782 2.407 1.515 - 1TET O1 2 1.737 2.444 1.406 - 1TET C2 3 1.699 2.416 1.638 - 1TET C3 4 1.562 2.466 1.644 - 1TET C4 5 1.493 2.464 1.764 - 1TET C5 6 1.548 2.432 1.880 - 1TET C6 7 1.482 2.454 2.014 - 1TET C7 8 1.491 2.366 2.124 - 1TET C8 9 1.439 2.412 2.249 - 1TET C9 10 1.385 2.534 2.273 - 1TET O2 11 1.343 2.574 2.397 - 1TET C10 12 1.322 2.475 2.503 - 1TET C11 13 1.375 2.621 2.167 - 1TET C12 14 1.409 2.584 2.038 - 1TET C13 15 1.541 2.228 2.115 - 1TET C14 16 1.622 2.174 2.214 - 1TET C15 17 1.663 2.046 2.203 - 1TET C16 18 1.624 1.958 2.102 - 1TET C17 19 1.542 2.007 1.997 - 1TET C18 20 1.503 2.146 2.004 - 1TET C19 21 1.497 1.918 1.886 - 1TET N1 22 1.598 1.933 1.786 - 1TET C20 23 1.353 1.943 1.834 - 1TET C21 24 1.680 2.383 1.879 - 1TET C22 25 1.751 2.369 1.762 - 1TET H1 26 1.508 2.504 1.558 - 1TET H2 27 1.395 2.509 1.759 - 1TET H3 28 1.434 2.340 2.330 - 1TET H4 29 1.412 2.426 2.538 - 1TET H5 30 1.254 2.397 2.466 - 1TET H6 31 1.278 2.524 2.590 - 1TET H7 32 1.341 2.722 2.191 - 1TET H8 33 1.391 2.646 1.951 - 1TET H9 34 1.649 2.236 2.299 - 1TET H10 35 1.728 2.015 2.284 - 1TET H11 36 1.654 1.854 2.100 - 1TET H12 37 1.435 2.197 1.936 - 1TET H13 38 1.504 1.814 1.921 - 1TET H14 39 1.617 2.030 1.762 - 1TET H15 40 1.348 2.048 1.801 - 1TET H16 41 1.280 1.923 1.914 - 1TET H17 42 1.329 1.873 1.754 - 1TET H18 43 1.722 2.362 1.977 - 1TET H19 44 1.854 2.334 1.767 - 2TET C23 45 1.673 1.829 1.730 - 2TET O3 46 1.650 1.714 1.764 - 2TET C24 47 1.798 1.865 1.659 - 2TET C25 48 1.861 1.985 1.692 - 2TET C26 49 1.982 2.015 1.626 - 2TET C27 50 2.044 1.924 1.533 - 2TET C28 51 2.170 1.951 1.459 - 2TET C29 52 2.288 1.947 1.530 - 2TET C30 53 2.408 1.983 1.467 - 2TET C31 54 2.407 2.025 1.328 - 2TET O4 55 2.529 2.068 1.280 - 2TET C32 56 2.543 2.079 1.137 - 2TET C33 57 2.288 2.019 1.259 - 2TET C34 58 2.167 1.990 1.325 - 2TET C35 59 2.301 1.911 1.675 - 2TET C36 60 2.270 1.786 1.725 - 2TET C37 61 2.288 1.765 1.863 - 2TET C38 62 2.357 1.861 1.944 - 2TET C39 63 2.386 1.992 1.893 - 2TET C40 64 2.358 2.012 1.759 - 2TET C41 65 2.434 2.102 1.986 - 2TET N2 66 2.320 2.161 2.047 - 2TET C42 67 2.515 2.206 1.912 - 2TET C43 68 1.973 1.804 1.499 - 2TET C44 69 1.849 1.782 1.562 - 2TET H20 70 1.824 2.051 1.769 - 2TET H21 71 2.044 2.099 1.655 - 2TET H22 72 2.498 1.983 1.528 - 2TET H23 73 2.626 2.145 1.111 - 2TET H24 74 2.452 2.115 1.089 - 2TET H25 75 2.558 1.978 1.098 - 2TET H26 76 2.287 2.049 1.154 - 2TET H27 77 2.072 2.003 1.273 - 2TET H28 78 2.238 1.702 1.665 - 2TET H29 79 2.265 1.666 1.901 - 2TET H30 80 2.363 1.860 2.053 - 2TET H31 81 2.369 2.112 1.717 - 2TET H32 82 2.504 2.063 2.060 - 2TET H33 83 2.231 2.156 1.999 - 2TET H34 84 2.578 2.153 1.839 - 2TET H35 85 2.585 2.258 1.977 - 2TET H36 86 2.447 2.283 1.873 - 2TET H37 87 2.010 1.737 1.422 - 2TET H38 88 1.802 1.690 1.532 - 3TET C45 89 2.321 2.209 2.182 - 3TET O5 90 2.432 2.222 2.230 - 3TET C46 91 2.197 2.254 2.249 - 3TET C47 92 2.075 2.256 2.187 - 3TET C48 93 1.958 2.302 2.246 - 3TET C49 94 1.969 2.358 2.379 - 3TET C50 95 1.845 2.422 2.434 - 3TET C51 96 1.817 2.407 2.574 - 3TET C52 97 1.707 2.486 2.620 - 3TET C53 98 1.642 2.586 2.544 - 3TET O6 99 1.546 2.674 2.592 - 3TET C54 100 1.509 2.683 2.733 - 3TET C55 101 1.681 2.596 2.407 - 3TET C56 102 1.777 2.516 2.355 - 3TET C57 103 1.868 2.298 2.658 - 3TET C58 104 1.918 2.326 2.785 - 3TET C59 105 1.961 2.222 2.872 - 3TET C60 106 1.964 2.092 2.831 - 3TET C61 107 1.911 2.066 2.698 - 3TET C62 108 1.865 2.166 2.610 - 3TET C63 109 1.906 1.918 2.657 - 3TET N3 110 2.008 1.896 2.550 - 3TET C64 111 1.767 1.885 2.608 - 3TET C65 112 2.092 2.369 2.439 - 3TET C66 113 2.205 2.305 2.382 - 3TET H39 114 2.066 2.229 2.082 - 3TET H40 115 1.864 2.295 2.192 - 3TET H41 116 1.678 2.465 2.722 - 3TET H42 117 1.600 2.710 2.789 - 3TET H43 118 1.468 2.591 2.776 - 3TET H44 119 1.433 2.758 2.754 - 3TET H45 120 1.621 2.666 2.350 - 3TET H46 121 1.797 2.516 2.249 - 3TET H47 122 1.909 2.428 2.819 - 3TET H48 123 1.998 2.255 2.969 - 3TET H49 124 1.992 2.009 2.895 - 3TET H50 125 1.828 2.147 2.510 - 3TET H51 126 1.923 1.856 2.746 - 3TET H52 127 2.041 1.975 2.495 - 3TET H53 128 1.753 1.777 2.592 - 3TET H54 129 1.728 1.934 2.518 - 3TET H55 130 1.699 1.910 2.690 - 3TET H56 131 2.099 2.422 2.533 - 3TET H57 132 2.303 2.312 2.428 - 4TET C67 133 2.090 1.783 2.564 - 4TET O7 134 2.057 1.687 2.637 - 4TET C68 135 2.220 1.783 2.494 - 4TET C69 136 2.273 1.898 2.431 - 4TET C70 137 2.383 1.886 2.348 - 4TET C71 138 2.456 1.765 2.327 - 4TET C72 139 2.568 1.759 2.233 - 4TET C73 140 2.678 1.852 2.229 - 4TET C74 141 2.784 1.837 2.135 - 4TET C75 142 2.789 1.727 2.049 - 4TET O8 143 2.900 1.720 1.967 - 4TET C76 144 2.967 1.601 1.943 - 4TET C77 145 2.693 1.634 2.057 - 4TET C78 146 2.579 1.651 2.141 - 4TET C79 147 2.685 1.962 2.331 - 4TET C80 148 2.651 1.939 2.465 - 4TET C81 149 2.660 2.039 2.562 - 4TET C82 150 2.711 2.165 2.520 - 4TET C83 151 2.746 2.188 2.386 - 4TET C84 152 2.740 2.086 2.293 - 4TET C85 153 2.781 2.331 2.341 - 4TET N4 154 2.678 2.391 2.260 - 4TET C86 155 2.908 2.345 2.252 - 4TET C87 156 2.407 1.651 2.400 - 4TET C88 157 2.291 1.662 2.480 - 4TET H58 158 2.230 1.997 2.445 - 4TET H59 159 2.425 1.973 2.299 - 4TET H60 160 2.866 1.908 2.135 - 4TET H61 161 3.047 1.608 1.870 - 4TET H62 162 2.898 1.524 1.907 - 4TET H63 163 2.999 1.561 2.040 - 4TET H64 164 2.691 1.548 1.991 - 4TET H65 165 2.502 1.574 2.133 - 4TET H66 166 2.629 1.838 2.497 - 4TET H67 167 2.634 2.023 2.666 - 4TET H68 168 2.726 2.236 2.600 - 4TET H69 169 2.769 2.104 2.191 - 4TET H70 170 2.797 2.388 2.434 - 4TET H71 171 2.600 2.328 2.239 - 4TET H72 172 2.934 2.449 2.235 - 4TET H73 173 2.899 2.298 2.153 - 4TET H74 174 2.994 2.304 2.307 - 4TET H75 175 2.450 1.553 2.385 - 4TET H76 176 2.253 1.573 2.529 - 5CAP C89 177 1.964 2.298 1.411 - 5CAP O9 178 1.899 2.338 1.532 - 5CAP H77 179 1.899 2.230 1.356 - 5CAP H78 180 2.056 2.244 1.430 - 5CAP H79 181 1.994 2.387 1.356 - 6CAP C90 182 2.617 2.832 2.296 - 6CAP C91 183 2.620 2.729 2.407 - 6CAP C92 184 2.477 2.707 2.466 - 6CAP C93 185 2.712 2.782 2.518 - 6CAP O10 186 2.686 2.604 2.374 - 6CAP C94 187 2.623 2.520 2.290 - 6CAP O11 188 2.537 2.554 2.211 - 6CAP H80 189 2.559 2.794 2.211 - 6CAP H81 190 2.718 2.864 2.266 - 6CAP H82 191 2.570 2.924 2.330 - 6CAP H83 192 2.403 2.697 2.387 - 6CAP H84 193 2.460 2.804 2.514 - 6CAP H85 194 2.464 2.621 2.532 - 6CAP H86 195 2.813 2.809 2.486 - 6CAP H87 196 2.671 2.873 2.564 - 6CAP H88 197 2.714 2.701 2.591 - 4.31661 4.31661 4.31661 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22800.0 - 197 - 1TET C1 1 1.937 2.431 1.733 - 1TET O1 2 2.015 2.417 1.829 - 1TET C2 3 1.794 2.415 1.764 - 1TET C3 4 1.713 2.335 1.682 - 1TET C4 5 1.579 2.326 1.716 - 1TET C5 6 1.523 2.386 1.829 - 1TET C6 7 1.376 2.364 1.857 - 1TET C7 8 1.334 2.328 1.985 - 1TET C8 9 1.192 2.310 2.005 - 1TET C9 10 1.102 2.317 1.904 - 1TET O2 11 0.967 2.292 1.942 - 1TET C10 12 0.864 2.294 1.840 - 1TET C11 13 1.149 2.349 1.775 - 1TET C12 14 1.289 2.376 1.754 - 1TET C13 15 1.417 2.308 2.097 - 1TET C14 16 1.408 2.388 2.206 - 1TET C15 17 1.485 2.383 2.321 - 1TET C16 18 1.592 2.290 2.326 - 1TET C17 19 1.609 2.203 2.217 - 1TET C18 20 1.514 2.209 2.109 - 1TET C19 21 1.716 2.092 2.233 - 1TET N1 22 1.786 2.064 2.113 - 1TET C20 23 1.650 1.963 2.273 - 1TET C21 24 1.608 2.470 1.908 - 1TET C22 25 1.744 2.485 1.879 - 1TET H1 26 1.746 2.279 1.596 - 1TET H2 27 1.520 2.268 1.645 - 1TET H3 28 1.162 2.291 2.108 - 1TET H4 29 0.845 2.398 1.812 - 1TET H5 30 0.770 2.253 1.878 - 1TET H6 31 0.894 2.232 1.754 - 1TET H7 32 1.079 2.350 1.693 - 1TET H8 33 1.321 2.405 1.654 - 1TET H9 34 1.333 2.467 2.205 - 1TET H10 35 1.466 2.439 2.413 - 1TET H11 36 1.659 2.285 2.411 - 1TET H12 37 1.527 2.132 2.034 - 1TET H13 38 1.794 2.110 2.308 - 1TET H14 39 1.749 2.096 2.023 - 1TET H15 40 1.578 1.942 2.192 - 1TET H16 41 1.594 1.975 2.366 - 1TET H17 42 1.719 1.883 2.296 - 1TET H18 43 1.581 2.525 1.997 - 1TET H19 44 1.809 2.542 1.945 - 2TET C23 45 1.913 2.019 2.109 - 2TET O3 46 1.968 1.990 2.215 - 2TET C24 47 1.976 1.989 1.983 - 2TET C25 48 1.927 2.053 1.868 - 2TET C26 49 1.984 2.030 1.743 - 2TET C27 50 2.094 1.944 1.729 - 2TET C28 51 2.147 1.922 1.594 - 2TET C29 52 2.277 1.958 1.550 - 2TET C30 53 2.308 1.943 1.413 - 2TET C31 54 2.214 1.890 1.322 - 2TET O4 55 2.231 1.874 1.188 - 2TET C32 56 2.366 1.886 1.142 - 2TET C33 57 2.087 1.854 1.372 - 2TET C34 58 2.055 1.873 1.507 - 2TET C35 59 2.381 2.012 1.646 - 2TET C36 60 2.509 1.957 1.647 - 2TET C37 61 2.606 1.999 1.736 - 2TET C38 62 2.576 2.108 1.821 - 2TET C39 63 2.450 2.166 1.818 - 2TET C40 64 2.349 2.118 1.730 - 2TET C41 65 2.424 2.288 1.914 - 2TET N2 66 2.316 2.257 2.012 - 2TET C42 67 2.391 2.411 1.831 - 2TET C43 68 2.144 1.879 1.842 - 2TET C44 69 2.085 1.901 1.968 - 2TET H20 70 1.849 2.129 1.863 - 2TET H21 71 1.951 2.086 1.656 - 2TET H22 72 2.406 1.974 1.375 - 2TET H23 73 2.371 1.854 1.038 - 2TET H24 74 2.433 1.824 1.201 - 2TET H25 75 2.401 1.990 1.149 - 2TET H26 76 2.010 1.816 1.306 - 2TET H27 77 1.952 1.866 1.544 - 2TET H28 78 2.531 1.873 1.582 - 2TET H29 79 2.705 1.955 1.741 - 2TET H30 80 2.662 2.142 1.878 - 2TET H31 81 2.254 2.169 1.731 - 2TET H32 82 2.521 2.307 1.962 - 2TET H33 83 2.221 2.241 1.977 - 2TET H34 84 2.408 2.498 1.895 - 2TET H35 85 2.285 2.412 1.807 - 2TET H36 86 2.444 2.420 1.735 - 2TET H37 87 2.234 1.819 1.831 - 2TET H38 88 2.125 1.862 2.061 - 3TET C45 89 2.326 2.292 2.146 - 3TET O5 90 2.437 2.314 2.197 - 3TET C46 91 2.203 2.331 2.219 - 3TET C47 92 2.079 2.318 2.160 - 3TET C48 93 1.956 2.364 2.231 - 3TET C49 94 1.970 2.411 2.364 - 3TET C50 95 1.854 2.468 2.434 - 3TET C51 96 1.824 2.434 2.567 - 3TET C52 97 1.717 2.501 2.634 - 3TET C53 98 1.647 2.602 2.568 - 3TET O6 99 1.543 2.664 2.640 - 3TET C54 100 1.463 2.768 2.583 - 3TET C55 101 1.679 2.642 2.438 - 3TET C56 102 1.784 2.577 2.375 - 3TET C57 103 1.894 2.338 2.650 - 3TET C58 104 1.945 2.374 2.775 - 3TET C59 105 2.016 2.273 2.849 - 3TET C60 106 2.030 2.142 2.798 - 3TET C61 107 1.978 2.112 2.671 - 3TET C62 108 1.917 2.210 2.594 - 3TET C63 109 1.994 1.969 2.618 - 3TET N3 110 2.098 1.978 2.518 - 3TET C64 111 1.871 1.912 2.551 - 3TET C65 112 2.099 2.425 2.419 - 3TET C66 113 2.212 2.390 2.345 - 3TET H39 114 2.065 2.281 2.060 - 3TET H40 115 1.863 2.363 2.175 - 3TET H41 116 1.675 2.470 2.729 - 3TET H42 117 1.400 2.718 2.509 - 3TET H43 118 1.525 2.845 2.537 - 3TET H44 119 1.393 2.817 2.652 - 3TET H45 120 1.628 2.719 2.381 - 3TET H46 121 1.802 2.615 2.275 - 3TET H47 122 1.934 2.473 2.820 - 3TET H48 123 2.058 2.301 2.945 - 3TET H49 124 2.080 2.063 2.853 - 3TET H50 125 1.881 2.181 2.495 - 3TET H51 126 2.021 1.913 2.708 - 3TET H52 127 2.074 2.010 2.425 - 3TET H53 128 1.832 1.974 2.469 - 3TET H54 129 1.796 1.920 2.629 - 3TET H55 130 1.886 1.806 2.529 - 3TET H56 131 2.116 2.465 2.519 - 3TET H57 132 2.306 2.389 2.399 - 4TET C67 133 2.230 1.936 2.528 - 4TET O7 134 2.265 1.917 2.647 - 4TET C68 135 2.321 1.923 2.412 - 4TET C69 136 2.292 1.978 2.291 - 4TET C70 137 2.379 1.961 2.177 - 4TET C71 138 2.497 1.879 2.195 - 4TET C72 139 2.568 1.841 2.080 - 4TET C73 140 2.704 1.848 2.063 - 4TET C74 141 2.766 1.783 1.956 - 4TET C75 142 2.691 1.711 1.858 - 4TET O8 143 2.761 1.642 1.762 - 4TET C76 144 2.709 1.514 1.730 - 4TET C77 145 2.548 1.707 1.869 - 4TET C78 146 2.490 1.774 1.978 - 4TET C79 147 2.787 1.929 2.159 - 4TET C80 148 2.895 1.869 2.212 - 4TET C81 149 2.980 1.951 2.286 - 4TET C82 150 2.945 2.086 2.319 - 4TET C83 151 2.826 2.142 2.262 - 4TET C84 152 2.752 2.061 2.181 - 4TET C85 153 2.792 2.288 2.285 - 4TET N4 154 2.669 2.305 2.357 - 4TET C86 155 2.810 2.376 2.159 - 4TET C87 156 2.528 1.830 2.324 - 4TET C88 157 2.437 1.842 2.425 - 4TET H58 158 2.201 2.036 2.274 - 4TET H59 159 2.353 2.000 2.080 - 4TET H60 160 2.873 1.785 1.941 - 4TET H61 161 2.680 1.452 1.815 - 4TET H62 162 2.785 1.453 1.679 - 4TET H63 163 2.619 1.525 1.667 - 4TET H64 164 2.489 1.650 1.800 - 4TET H65 165 2.383 1.761 1.993 - 4TET H66 166 2.908 1.761 2.210 - 4TET H67 167 3.074 1.904 2.314 - 4TET H68 168 3.010 2.151 2.375 - 4TET H69 169 2.663 2.100 2.130 - 4TET H70 170 2.871 2.331 2.348 - 4TET H71 171 2.580 2.273 2.321 - 4TET H72 172 2.777 2.479 2.178 - 4TET H73 173 2.756 2.334 2.074 - 4TET H74 174 2.918 2.381 2.135 - 4TET H75 175 2.622 1.778 2.342 - 4TET H76 176 2.455 1.804 2.525 - 5CAP C89 177 2.105 2.490 1.584 - 5CAP O9 178 1.969 2.454 1.606 - 5CAP H77 179 2.135 2.568 1.655 - 5CAP H78 180 2.116 2.535 1.486 - 5CAP H79 181 2.169 2.403 1.602 - 6CAP C90 182 2.564 2.172 2.741 - 6CAP C91 183 2.511 2.304 2.687 - 6CAP C92 184 2.556 2.419 2.776 - 6CAP C93 185 2.358 2.295 2.696 - 6CAP O10 186 2.540 2.326 2.545 - 6CAP C94 187 2.667 2.308 2.496 - 6CAP O11 188 2.766 2.302 2.565 - 6CAP H80 189 2.554 2.087 2.672 - 6CAP H81 190 2.512 2.144 2.834 - 6CAP H82 191 2.669 2.191 2.764 - 6CAP H83 192 2.545 2.513 2.722 - 6CAP H84 193 2.660 2.399 2.803 - 6CAP H85 194 2.500 2.421 2.870 - 6CAP H86 195 2.309 2.369 2.632 - 6CAP H87 196 2.317 2.204 2.652 - 6CAP H88 197 2.322 2.286 2.799 - 4.31986 4.31986 4.31986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 23200.0 - 197 - 1TET C1 1 1.660 1.990 1.661 - 1TET O1 2 1.727 2.076 1.605 - 1TET C2 3 1.519 2.020 1.709 - 1TET C3 4 1.445 1.925 1.783 - 1TET C4 5 1.336 1.964 1.861 - 1TET C5 6 1.288 2.098 1.847 - 1TET C6 7 1.178 2.147 1.934 - 1TET C7 8 1.201 2.251 2.026 - 1TET C8 9 1.092 2.309 2.092 - 1TET C9 10 0.962 2.273 2.066 - 1TET O2 11 0.864 2.344 2.140 - 1TET C10 12 0.727 2.329 2.100 - 1TET C11 13 0.943 2.173 1.972 - 1TET C12 14 1.047 2.110 1.906 - 1TET C13 15 1.340 2.294 2.058 - 1TET C14 16 1.377 2.433 2.074 - 1TET C15 17 1.502 2.473 2.121 - 1TET C16 18 1.596 2.380 2.151 - 1TET C17 19 1.575 2.241 2.126 - 1TET C18 20 1.439 2.203 2.087 - 1TET C19 21 1.688 2.144 2.148 - 1TET N1 22 1.784 2.164 2.045 - 1TET C20 23 1.638 2.001 2.161 - 1TET C21 24 1.354 2.193 1.761 - 1TET C22 25 1.470 2.151 1.695 - 1TET H1 26 1.476 1.824 1.808 - 1TET H2 27 1.289 1.896 1.930 - 1TET H3 28 1.110 2.380 2.172 - 1TET H4 29 0.717 2.334 1.990 - 1TET H5 30 0.670 2.414 2.138 - 1TET H6 31 0.687 2.234 2.138 - 1TET H7 32 0.840 2.144 1.955 - 1TET H8 33 1.030 2.031 1.834 - 1TET H9 34 1.299 2.505 2.048 - 1TET H10 35 1.532 2.575 2.143 - 1TET H11 36 1.692 2.412 2.190 - 1TET H12 37 1.417 2.096 2.082 - 1TET H13 38 1.740 2.172 2.241 - 1TET H14 39 1.749 2.155 1.951 - 1TET H15 40 1.590 1.968 2.069 - 1TET H16 41 1.564 1.986 2.240 - 1TET H17 42 1.725 1.936 2.182 - 1TET H18 43 1.320 2.295 1.756 - 1TET H19 44 1.524 2.227 1.639 - 2TET C23 45 1.921 2.151 2.057 - 2TET O3 46 1.977 2.148 2.165 - 2TET C24 47 1.996 2.148 1.927 - 2TET C25 48 1.956 2.221 1.815 - 2TET C26 49 2.015 2.217 1.692 - 2TET C27 50 2.122 2.132 1.671 - 2TET C28 51 2.184 2.119 1.533 - 2TET C29 52 2.322 2.112 1.503 - 2TET C30 53 2.360 2.112 1.363 - 2TET C31 54 2.266 2.104 1.259 - 2TET O4 55 2.303 2.093 1.129 - 2TET C32 56 2.197 2.090 1.025 - 2TET C33 57 2.135 2.106 1.301 - 2TET C34 58 2.091 2.116 1.426 - 2TET C35 59 2.438 2.113 1.591 - 2TET C36 60 2.541 2.023 1.581 - 2TET C37 61 2.647 2.021 1.673 - 2TET C38 62 2.653 2.128 1.764 - 2TET C39 63 2.556 2.230 1.771 - 2TET C40 64 2.443 2.217 1.682 - 2TET C41 65 2.573 2.341 1.876 - 2TET N2 66 2.447 2.348 1.943 - 2TET C42 67 2.614 2.470 1.815 - 2TET C43 68 2.165 2.057 1.779 - 2TET C44 69 2.111 2.069 1.911 - 2TET H20 70 1.870 2.287 1.813 - 2TET H21 71 1.969 2.269 1.608 - 2TET H22 72 2.464 2.123 1.333 - 2TET H23 73 2.249 2.087 0.929 - 2TET H24 74 2.135 2.180 1.032 - 2TET H25 75 2.138 1.998 1.026 - 2TET H26 76 2.062 2.107 1.221 - 2TET H27 77 1.985 2.114 1.448 - 2TET H28 78 2.539 1.943 1.509 - 2TET H29 79 2.722 1.943 1.674 - 2TET H30 80 2.739 2.136 1.828 - 2TET H31 81 2.360 2.287 1.686 - 2TET H32 82 2.650 2.325 1.950 - 2TET H33 83 2.364 2.332 1.886 - 2TET H34 84 2.608 2.544 1.895 - 2TET H35 85 2.558 2.492 1.724 - 2TET H36 86 2.722 2.462 1.794 - 2TET H37 87 2.237 1.976 1.767 - 2TET H38 88 2.148 2.000 1.986 - 3TET C45 89 2.432 2.388 2.075 - 3TET O5 90 2.529 2.385 2.147 - 3TET C46 91 2.304 2.434 2.122 - 3TET C47 92 2.184 2.424 2.042 - 3TET C48 93 2.065 2.475 2.088 - 3TET C49 94 2.043 2.531 2.212 - 3TET C50 95 1.916 2.604 2.257 - 3TET C51 96 1.865 2.604 2.393 - 3TET C52 97 1.747 2.678 2.418 - 3TET C53 98 1.676 2.750 2.319 - 3TET O6 99 1.572 2.837 2.349 - 3TET C54 100 1.489 2.809 2.466 - 3TET C55 101 1.731 2.744 2.188 - 3TET C56 102 1.843 2.672 2.158 - 3TET C57 103 1.926 2.524 2.497 - 3TET C58 104 1.966 2.574 2.618 - 3TET C59 105 2.022 2.486 2.720 - 3TET C60 106 2.014 2.350 2.702 - 3TET C61 107 1.962 2.298 2.579 - 3TET C62 108 1.919 2.385 2.480 - 3TET C63 109 1.968 2.151 2.551 - 3TET N3 110 2.077 2.118 2.457 - 3TET C64 111 1.839 2.087 2.507 - 3TET C65 112 2.162 2.539 2.289 - 3TET C66 113 2.290 2.495 2.242 - 3TET H39 114 2.192 2.375 1.945 - 3TET H40 115 1.974 2.476 2.029 - 3TET H41 116 1.725 2.688 2.524 - 3TET H42 117 1.545 2.831 2.556 - 3TET H43 118 1.448 2.707 2.469 - 3TET H44 119 1.407 2.881 2.449 - 3TET H45 120 1.674 2.790 2.107 - 3TET H46 121 1.882 2.659 2.057 - 3TET H47 122 1.974 2.682 2.631 - 3TET H48 123 2.066 2.529 2.809 - 3TET H49 124 2.042 2.285 2.783 - 3TET H50 125 1.888 2.342 2.386 - 3TET H51 126 1.996 2.109 2.648 - 3TET H52 127 2.054 2.130 2.358 - 3TET H53 128 1.773 2.090 2.594 - 3TET H54 129 1.859 1.988 2.465 - 3TET H55 130 1.789 2.144 2.428 - 3TET H56 131 2.162 2.586 2.386 - 3TET H57 132 2.375 2.499 2.310 - 4TET C67 133 2.197 2.053 2.493 - 4TET O7 134 2.216 2.028 2.609 - 4TET C68 135 2.289 2.007 2.391 - 4TET C69 136 2.294 2.052 2.266 - 4TET C70 137 2.386 2.004 2.166 - 4TET C71 138 2.475 1.903 2.200 - 4TET C72 139 2.570 1.855 2.096 - 4TET C73 140 2.710 1.816 2.122 - 4TET C74 141 2.784 1.765 2.016 - 4TET C75 142 2.732 1.749 1.887 - 4TET O8 143 2.799 1.686 1.790 - 4TET C76 144 2.943 1.661 1.795 - 4TET C77 145 2.599 1.786 1.862 - 4TET C78 146 2.523 1.839 1.966 - 4TET C79 147 2.764 1.842 2.259 - 4TET C80 148 2.845 1.752 2.325 - 4TET C81 149 2.879 1.776 2.458 - 4TET C82 150 2.851 1.895 2.514 - 4TET C83 151 2.775 1.995 2.448 - 4TET C84 152 2.738 1.966 2.317 - 4TET C85 153 2.731 2.124 2.515 - 4TET N4 154 2.631 2.089 2.615 - 4TET C86 155 2.673 2.236 2.432 - 4TET C87 156 2.462 1.842 2.326 - 4TET C88 157 2.377 1.899 2.424 - 4TET H58 158 2.231 2.138 2.243 - 4TET H59 159 2.385 2.056 2.070 - 4TET H60 160 2.884 1.729 2.039 - 4TET H61 161 2.995 1.745 1.842 - 4TET H62 162 2.984 1.665 1.694 - 4TET H63 163 2.969 1.567 1.844 - 4TET H64 164 2.570 1.758 1.761 - 4TET H65 165 2.419 1.860 1.945 - 4TET H66 166 2.880 1.657 2.283 - 4TET H67 167 2.921 1.708 2.531 - 4TET H68 168 2.888 1.911 2.616 - 4TET H69 169 2.701 2.034 2.242 - 4TET H70 170 2.820 2.164 2.565 - 4TET H71 171 2.538 2.072 2.576 - 4TET H72 172 2.750 2.288 2.374 - 4TET H73 173 2.631 2.308 2.503 - 4TET H74 174 2.588 2.208 2.369 - 4TET H75 175 2.535 1.764 2.347 - 4TET H76 176 2.378 1.850 2.521 - 5CAP C89 177 1.833 1.832 1.640 - 5CAP O9 178 1.703 1.864 1.686 - 5CAP H77 179 1.861 1.731 1.672 - 5CAP H78 180 1.908 1.896 1.688 - 5CAP H79 181 1.837 1.834 1.531 - 6CAP C90 182 2.737 1.966 3.024 - 6CAP C91 183 2.782 2.093 2.946 - 6CAP C92 184 2.935 2.101 2.963 - 6CAP C93 185 2.718 2.221 2.996 - 6CAP O10 186 2.762 2.066 2.805 - 6CAP C94 187 2.642 2.066 2.750 - 6CAP O11 188 2.537 2.060 2.802 - 6CAP H80 189 2.795 1.881 2.984 - 6CAP H81 190 2.632 1.944 3.008 - 6CAP H82 191 2.756 1.979 3.130 - 6CAP H83 192 2.987 2.017 2.916 - 6CAP H84 193 2.959 2.093 3.069 - 6CAP H85 194 2.975 2.198 2.930 - 6CAP H86 195 2.742 2.303 2.927 - 6CAP H87 196 2.609 2.211 3.002 - 6CAP H88 197 2.763 2.245 3.094 - 4.33125 4.33125 4.33125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 23600.0 - 197 - 1TET C1 1 1.836 2.712 1.540 - 1TET O1 2 1.928 2.787 1.509 - 1TET C2 3 1.763 2.727 1.666 - 1TET C3 4 1.622 2.716 1.682 - 1TET C4 5 1.563 2.733 1.810 - 1TET C5 6 1.642 2.775 1.922 - 1TET C6 7 1.578 2.802 2.053 - 1TET C7 8 1.618 2.732 2.169 - 1TET C8 9 1.565 2.777 2.292 - 1TET C9 10 1.469 2.878 2.309 - 1TET O2 11 1.420 2.900 2.433 - 1TET C10 12 1.282 2.944 2.441 - 1TET C11 13 1.434 2.949 2.192 - 1TET C12 14 1.486 2.908 2.067 - 1TET C13 15 1.693 2.603 2.159 - 1TET C14 16 1.798 2.572 2.246 - 1TET C15 17 1.865 2.446 2.239 - 1TET C16 18 1.814 2.345 2.153 - 1TET C17 19 1.711 2.376 2.063 - 1TET C18 20 1.650 2.502 2.074 - 1TET C19 21 1.655 2.256 1.985 - 1TET N1 22 1.774 2.177 1.930 - 1TET C20 23 1.561 2.291 1.869 - 1TET C21 24 1.778 2.789 1.906 - 1TET C22 25 1.840 2.765 1.780 - 1TET H1 26 1.562 2.686 1.597 - 1TET H2 27 1.455 2.719 1.822 - 1TET H3 28 1.603 2.721 2.377 - 1TET H4 29 1.214 2.892 2.373 - 1TET H5 30 1.275 3.054 2.433 - 1TET H6 31 1.247 2.917 2.541 - 1TET H7 32 1.355 3.023 2.192 - 1TET H8 33 1.455 2.968 1.982 - 1TET H9 34 1.834 2.645 2.319 - 1TET H10 35 1.956 2.428 2.294 - 1TET H11 36 1.864 2.249 2.164 - 1TET H12 37 1.563 2.524 2.012 - 1TET H13 38 1.599 2.197 2.057 - 1TET H14 39 1.837 2.232 1.872 - 1TET H15 40 1.538 2.194 1.825 - 1TET H16 41 1.613 2.356 1.799 - 1TET H17 42 1.466 2.337 1.897 - 1TET H18 43 1.835 2.829 1.989 - 1TET H19 44 1.947 2.783 1.779 - 2TET C23 45 1.785 2.041 1.937 - 2TET O3 46 1.713 1.977 2.012 - 2TET C24 47 1.874 1.966 1.849 - 2TET C25 48 1.900 2.008 1.719 - 2TET C26 49 1.982 1.937 1.630 - 2TET C27 50 2.026 1.811 1.671 - 2TET C28 51 2.098 1.735 1.570 - 2TET C29 52 2.230 1.692 1.578 - 2TET C30 53 2.287 1.625 1.470 - 2TET C31 54 2.216 1.588 1.359 - 2TET O4 55 2.257 1.517 1.250 - 2TET C32 56 2.390 1.463 1.254 - 2TET C33 57 2.090 1.640 1.351 - 2TET C34 58 2.027 1.713 1.448 - 2TET C35 59 2.327 1.722 1.683 - 2TET C36 60 2.412 1.623 1.730 - 2TET C37 61 2.512 1.641 1.828 - 2TET C38 62 2.515 1.767 1.891 - 2TET C39 63 2.419 1.864 1.862 - 2TET C40 64 2.332 1.842 1.754 - 2TET C41 65 2.423 1.989 1.941 - 2TET N2 66 2.298 2.001 2.017 - 2TET C42 67 2.455 2.111 1.860 - 2TET C43 68 1.997 1.760 1.799 - 2TET C44 69 1.925 1.839 1.885 - 2TET H20 70 1.861 2.104 1.688 - 2TET H21 71 2.009 1.972 1.531 - 2TET H22 72 2.393 1.600 1.473 - 2TET H23 73 2.418 1.424 1.156 - 2TET H24 74 2.397 1.386 1.331 - 2TET H25 75 2.464 1.540 1.276 - 2TET H26 76 2.025 1.611 1.268 - 2TET H27 77 1.927 1.751 1.428 - 2TET H28 78 2.404 1.523 1.687 - 2TET H29 79 2.591 1.570 1.848 - 2TET H30 80 2.601 1.783 1.955 - 2TET H31 81 2.271 1.924 1.719 - 2TET H32 82 2.502 1.975 2.015 - 2TET H33 83 2.218 1.940 2.000 - 2TET H34 84 2.469 2.196 1.926 - 2TET H35 85 2.378 2.134 1.785 - 2TET H36 86 2.553 2.089 1.815 - 2TET H37 87 2.027 1.659 1.828 - 2TET H38 88 1.906 1.802 1.985 - 3TET C45 89 2.283 2.067 2.134 - 3TET O5 90 2.376 2.138 2.177 - 3TET C46 91 2.162 2.052 2.218 - 3TET C47 92 2.075 1.943 2.190 - 3TET C48 93 1.953 1.941 2.262 - 3TET C49 94 1.924 2.030 2.365 - 3TET C50 95 1.789 2.031 2.430 - 3TET C51 96 1.769 2.022 2.572 - 3TET C52 97 1.639 2.046 2.615 - 3TET C53 98 1.530 2.065 2.531 - 3TET O6 99 1.410 2.076 2.593 - 3TET C54 100 1.296 2.065 2.505 - 3TET C55 101 1.560 2.070 2.396 - 3TET C56 102 1.685 2.055 2.344 - 3TET C57 103 1.876 1.985 2.665 - 3TET C58 104 1.904 2.065 2.778 - 3TET C59 105 1.999 2.024 2.876 - 3TET C60 106 2.069 1.905 2.850 - 3TET C61 107 2.050 1.829 2.735 - 3TET C62 108 1.941 1.864 2.652 - 3TET C63 109 2.126 1.700 2.714 - 3TET N3 110 2.229 1.724 2.613 - 3TET C64 111 2.047 1.572 2.664 - 3TET C65 112 2.017 2.121 2.399 - 3TET C66 113 2.134 2.145 2.322 - 3TET H39 114 2.098 1.863 2.120 - 3TET H40 115 1.882 1.861 2.241 - 3TET H41 116 1.624 2.040 2.723 - 3TET H42 117 1.201 2.064 2.559 - 3TET H43 118 1.302 1.979 2.439 - 3TET H44 119 1.289 2.153 2.438 - 3TET H45 120 1.481 2.096 2.325 - 3TET H46 121 1.700 2.070 2.238 - 3TET H47 122 1.847 2.154 2.806 - 3TET H48 123 2.015 2.082 2.966 - 3TET H49 124 2.148 1.881 2.922 - 3TET H50 125 1.916 1.798 2.570 - 3TET H51 126 2.167 1.677 2.812 - 3TET H52 127 2.209 1.787 2.534 - 3TET H53 128 1.976 1.541 2.741 - 3TET H54 129 2.110 1.484 2.648 - 3TET H55 130 1.992 1.591 2.572 - 3TET H56 131 1.990 2.180 2.487 - 3TET H57 132 2.199 2.231 2.341 - 4TET C67 133 2.365 1.700 2.633 - 4TET O7 134 2.394 1.638 2.734 - 4TET C68 135 2.466 1.733 2.533 - 4TET C69 136 2.440 1.843 2.456 - 4TET C70 137 2.532 1.884 2.365 - 4TET C71 138 2.654 1.818 2.342 - 4TET C72 139 2.733 1.861 2.228 - 4TET C73 140 2.765 1.997 2.202 - 4TET C74 141 2.838 2.034 2.087 - 4TET C75 142 2.880 1.941 1.999 - 4TET O8 143 2.946 1.994 1.894 - 4TET C76 144 3.020 1.906 1.814 - 4TET C77 145 2.859 1.811 2.023 - 4TET C78 146 2.781 1.769 2.136 - 4TET C79 147 2.727 2.109 2.297 - 4TET C80 148 2.776 2.100 2.427 - 4TET C81 149 2.763 2.202 2.520 - 4TET C82 150 2.694 2.318 2.480 - 4TET C83 151 2.634 2.330 2.349 - 4TET C84 152 2.656 2.222 2.260 - 4TET C85 153 2.572 2.462 2.307 - 4TET N4 154 2.428 2.431 2.264 - 4TET C86 155 2.638 2.531 2.184 - 4TET C87 156 2.685 1.708 2.422 - 4TET C88 157 2.590 1.659 2.517 - 4TET H58 158 2.350 1.903 2.465 - 4TET H59 159 2.509 1.972 2.306 - 4TET H60 160 2.856 2.140 2.076 - 4TET H61 161 2.963 1.841 1.746 - 4TET H62 162 3.083 1.842 1.878 - 4TET H63 163 3.085 1.958 1.744 - 4TET H64 164 2.888 1.733 1.953 - 4TET H65 165 2.766 1.662 2.148 - 4TET H66 166 2.829 2.010 2.454 - 4TET H67 167 2.804 2.184 2.618 - 4TET H68 168 2.681 2.401 2.549 - 4TET H69 169 2.615 2.222 2.160 - 4TET H70 170 2.571 2.534 2.390 - 4TET H71 171 2.409 2.334 2.243 - 4TET H72 172 2.734 2.575 2.211 - 4TET H73 173 2.581 2.620 2.154 - 4TET H74 174 2.638 2.455 2.106 - 4TET H75 175 2.775 1.650 2.407 - 4TET H76 176 2.597 1.565 2.571 - 5CAP C89 177 1.820 2.625 1.323 - 5CAP O9 178 1.774 2.625 1.457 - 5CAP H77 179 1.919 2.577 1.321 - 5CAP H78 180 1.831 2.727 1.286 - 5CAP H79 181 1.759 2.562 1.257 - 6CAP C90 182 2.120 2.715 2.415 - 6CAP C91 183 2.225 2.740 2.304 - 6CAP C92 184 2.278 2.885 2.317 - 6CAP C93 185 2.162 2.723 2.165 - 6CAP O10 186 2.343 2.652 2.310 - 6CAP C94 187 2.325 2.518 2.289 - 6CAP O11 188 2.221 2.461 2.289 - 6CAP H80 189 2.067 2.624 2.389 - 6CAP H81 190 2.048 2.797 2.424 - 6CAP H82 191 2.177 2.693 2.507 - 6CAP H83 192 2.327 2.903 2.413 - 6CAP H84 193 2.192 2.953 2.312 - 6CAP H85 194 2.348 2.910 2.237 - 6CAP H86 195 2.244 2.720 2.092 - 6CAP H87 196 2.112 2.627 2.153 - 6CAP H88 197 2.100 2.813 2.152 - 4.31863 4.31863 4.31863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24400.0 - 197 - 1TET C1 1 2.046 2.412 1.595 - 1TET O1 2 2.033 2.401 1.468 - 1TET C2 3 1.936 2.485 1.658 - 1TET C3 4 1.809 2.498 1.593 - 1TET C4 5 1.697 2.550 1.662 - 1TET C5 6 1.710 2.597 1.794 - 1TET C6 7 1.603 2.682 1.858 - 1TET C7 8 1.566 2.679 1.994 - 1TET C8 9 1.452 2.752 2.037 - 1TET C9 10 1.385 2.833 1.943 - 1TET O2 11 1.281 2.907 1.970 - 1TET C10 12 1.224 2.920 2.102 - 1TET C11 13 1.430 2.843 1.813 - 1TET C12 14 1.534 2.764 1.770 - 1TET C13 15 1.621 2.583 2.090 - 1TET C14 16 1.667 2.620 2.220 - 1TET C15 17 1.696 2.529 2.323 - 1TET C16 18 1.686 2.396 2.295 - 1TET C17 19 1.648 2.353 2.172 - 1TET C18 20 1.621 2.443 2.068 - 1TET C19 21 1.644 2.206 2.137 - 1TET N1 22 1.715 2.175 2.015 - 1TET C20 23 1.499 2.161 2.136 - 1TET C21 24 1.834 2.594 1.848 - 1TET C22 25 1.944 2.535 1.790 - 1TET H1 26 1.787 2.447 1.500 - 1TET H2 27 1.601 2.554 1.611 - 1TET H3 28 1.406 2.731 2.133 - 1TET H4 29 1.297 2.960 2.173 - 1TET H5 30 1.194 2.821 2.136 - 1TET H6 31 1.138 2.987 2.085 - 1TET H7 32 1.378 2.903 1.740 - 1TET H8 33 1.567 2.768 1.667 - 1TET H9 34 1.667 2.725 2.247 - 1TET H10 35 1.732 2.564 2.419 - 1TET H11 36 1.700 2.319 2.372 - 1TET H12 37 1.598 2.407 1.968 - 1TET H13 38 1.692 2.153 2.220 - 1TET H14 39 1.737 2.251 1.951 - 1TET H15 40 1.448 2.210 2.219 - 1TET H16 41 1.490 2.053 2.151 - 1TET H17 42 1.443 2.196 2.048 - 1TET H18 43 1.852 2.646 1.941 - 1TET H19 44 2.039 2.527 1.843 - 2TET C23 45 1.749 2.047 1.978 - 2TET O3 46 1.719 1.950 2.055 - 2TET C24 47 1.830 2.010 1.860 - 2TET C25 48 1.854 2.106 1.761 - 2TET C26 49 1.940 2.091 1.655 - 2TET C27 50 1.999 1.964 1.637 - 2TET C28 51 2.090 1.946 1.523 - 2TET C29 52 2.220 1.902 1.534 - 2TET C30 53 2.295 1.865 1.416 - 2TET C31 54 2.244 1.893 1.286 - 2TET O4 55 2.327 1.865 1.179 - 2TET C32 56 2.276 1.872 1.043 - 2TET C33 57 2.116 1.953 1.281 - 2TET C34 58 2.039 1.976 1.396 - 2TET C35 59 2.292 1.885 1.663 - 2TET C36 60 2.351 1.766 1.685 - 2TET C37 61 2.417 1.742 1.810 - 2TET C38 62 2.422 1.843 1.908 - 2TET C39 63 2.357 1.963 1.886 - 2TET C40 64 2.295 1.987 1.764 - 2TET C41 65 2.361 2.066 1.995 - 2TET N2 66 2.232 2.046 2.070 - 2TET C42 67 2.360 2.216 1.954 - 2TET C43 68 1.977 1.863 1.736 - 2TET C44 69 1.895 1.886 1.847 - 2TET H20 70 1.798 2.199 1.767 - 2TET H21 71 1.953 2.173 1.584 - 2TET H22 72 2.396 1.825 1.419 - 2TET H23 73 2.227 1.969 1.029 - 2TET H24 74 2.207 1.789 1.025 - 2TET H25 75 2.365 1.870 0.980 - 2TET H26 76 2.068 1.972 1.185 - 2TET H27 77 1.937 2.005 1.375 - 2TET H28 78 2.345 1.684 1.614 - 2TET H29 79 2.475 1.652 1.829 - 2TET H30 80 2.472 1.821 2.002 - 2TET H31 81 2.234 2.075 1.753 - 2TET H32 82 2.449 2.054 2.058 - 2TET H33 83 2.152 2.009 2.020 - 2TET H34 84 2.453 2.250 1.905 - 2TET H35 85 2.354 2.277 2.044 - 2TET H36 86 2.277 2.237 1.886 - 2TET H37 87 2.021 1.763 1.737 - 2TET H38 88 1.895 1.813 1.927 - 3TET C45 89 2.213 2.089 2.200 - 3TET O5 90 2.309 2.148 2.259 - 3TET C46 91 2.089 2.065 2.274 - 3TET C47 92 2.013 1.946 2.250 - 3TET C48 93 1.896 1.923 2.326 - 3TET C49 94 1.851 2.019 2.416 - 3TET C50 95 1.720 1.998 2.487 - 3TET C51 96 1.700 2.028 2.618 - 3TET C52 97 1.568 2.012 2.670 - 3TET C53 98 1.458 1.966 2.595 - 3TET O6 99 1.332 1.955 2.641 - 3TET C54 100 1.309 1.967 2.782 - 3TET C55 101 1.488 1.936 2.460 - 3TET C56 102 1.615 1.956 2.412 - 3TET C57 103 1.817 2.062 2.700 - 3TET C58 104 1.822 2.179 2.775 - 3TET C59 105 1.936 2.208 2.854 - 3TET C60 106 2.033 2.113 2.870 - 3TET C61 107 2.034 1.992 2.798 - 3TET C62 108 1.923 1.969 2.713 - 3TET C63 109 2.128 1.879 2.813 - 3TET N3 110 2.211 1.867 2.691 - 3TET C64 111 2.062 1.748 2.852 - 3TET C65 112 1.922 2.138 2.430 - 3TET C66 113 2.041 2.162 2.367 - 3TET H39 114 2.041 1.882 2.167 - 3TET H40 115 1.840 1.833 2.303 - 3TET H41 116 1.558 2.020 2.778 - 3TET H42 117 1.328 2.071 2.811 - 3TET H43 118 1.370 1.899 2.842 - 3TET H44 119 1.205 1.943 2.813 - 3TET H45 120 1.409 1.902 2.394 - 3TET H46 121 1.640 1.928 2.310 - 3TET H47 122 1.735 2.245 2.767 - 3TET H48 123 1.940 2.303 2.907 - 3TET H49 124 2.110 2.136 2.941 - 3TET H50 125 1.921 1.879 2.653 - 3TET H51 126 2.199 1.909 2.890 - 3TET H52 127 2.168 1.904 2.606 - 3TET H53 128 2.021 1.705 2.760 - 3TET H54 129 1.985 1.767 2.928 - 3TET H55 130 2.133 1.684 2.906 - 3TET H56 131 1.869 2.218 2.482 - 3TET H57 132 2.104 2.247 2.390 - 4TET C67 133 2.320 1.785 2.669 - 4TET O7 134 2.358 1.710 2.760 - 4TET C68 135 2.396 1.781 2.543 - 4TET C69 136 2.389 1.877 2.442 - 4TET C70 137 2.465 1.865 2.326 - 4TET C71 138 2.563 1.768 2.305 - 4TET C72 139 2.654 1.770 2.188 - 4TET C73 140 2.725 1.890 2.150 - 4TET C74 141 2.806 1.891 2.034 - 4TET C75 142 2.817 1.776 1.954 - 4TET O8 143 2.900 1.774 1.846 - 4TET C76 144 2.956 1.648 1.806 - 4TET C77 145 2.742 1.666 1.997 - 4TET C78 146 2.667 1.659 2.108 - 4TET C79 147 2.722 2.009 2.236 - 4TET C80 148 2.753 1.999 2.368 - 4TET C81 149 2.758 2.112 2.452 - 4TET C82 150 2.720 2.233 2.406 - 4TET C83 151 2.690 2.247 2.274 - 4TET C84 152 2.685 2.135 2.184 - 4TET C85 153 2.644 2.386 2.228 - 4TET N4 154 2.505 2.405 2.257 - 4TET C86 155 2.674 2.420 2.079 - 4TET C87 156 2.574 1.674 2.409 - 4TET C88 157 2.496 1.679 2.527 - 4TET H58 158 2.325 1.965 2.452 - 4TET H59 159 2.463 1.941 2.250 - 4TET H60 160 2.869 1.976 2.007 - 4TET H61 161 2.980 1.585 1.893 - 4TET H62 162 3.051 1.651 1.752 - 4TET H63 163 2.897 1.594 1.733 - 4TET H64 164 2.751 1.574 1.938 - 4TET H65 165 2.605 1.571 2.118 - 4TET H66 166 2.787 1.902 2.405 - 4TET H67 167 2.783 2.108 2.557 - 4TET H68 168 2.725 2.319 2.471 - 4TET H69 169 2.647 2.144 2.083 - 4TET H70 170 2.708 2.451 2.288 - 4TET H71 171 2.448 2.322 2.272 - 4TET H72 172 2.782 2.417 2.059 - 4TET H73 173 2.640 2.522 2.062 - 4TET H74 174 2.630 2.349 2.010 - 4TET H75 175 2.656 1.602 2.410 - 4TET H76 176 2.518 1.600 2.599 - 5CAP C89 177 2.258 2.308 1.592 - 5CAP O9 178 2.146 2.359 1.672 - 5CAP H77 179 2.225 2.225 1.529 - 5CAP H78 180 2.329 2.270 1.666 - 5CAP H79 181 2.306 2.382 1.526 - 6CAP C90 182 2.318 2.797 2.276 - 6CAP C91 183 2.456 2.761 2.329 - 6CAP C92 184 2.469 2.756 2.475 - 6CAP C93 185 2.554 2.867 2.279 - 6CAP O10 186 2.506 2.638 2.278 - 6CAP C94 187 2.441 2.521 2.292 - 6CAP O11 188 2.329 2.511 2.339 - 6CAP H80 189 2.241 2.735 2.323 - 6CAP H81 190 2.314 2.778 2.169 - 6CAP H82 191 2.300 2.904 2.291 - 6CAP H83 192 2.571 2.741 2.510 - 6CAP H84 193 2.408 2.675 2.517 - 6CAP H85 194 2.428 2.848 2.519 - 6CAP H86 195 2.544 2.883 2.171 - 6CAP H87 196 2.533 2.967 2.321 - 6CAP H88 197 2.657 2.842 2.305 - 4.31002 4.31002 4.31002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24600.0 - 197 - 1TET C1 1 1.929 2.359 1.702 - 1TET O1 2 2.024 2.353 1.783 - 1TET C2 3 1.794 2.360 1.752 - 1TET C3 4 1.686 2.321 1.670 - 1TET C4 5 1.558 2.328 1.724 - 1TET C5 6 1.534 2.371 1.858 - 1TET C6 7 1.399 2.385 1.914 - 1TET C7 8 1.370 2.365 2.049 - 1TET C8 9 1.239 2.386 2.095 - 1TET C9 10 1.133 2.413 2.007 - 1TET O2 11 1.007 2.428 2.057 - 1TET C10 12 0.900 2.419 1.965 - 1TET C11 13 1.165 2.429 1.870 - 1TET C12 14 1.295 2.417 1.822 - 1TET C13 15 1.459 2.309 2.149 - 1TET C14 16 1.469 2.358 2.279 - 1TET C15 17 1.541 2.289 2.373 - 1TET C16 18 1.618 2.184 2.339 - 1TET C17 19 1.614 2.135 2.205 - 1TET C18 20 1.535 2.197 2.110 - 1TET C19 21 1.679 1.998 2.178 - 1TET N1 22 1.767 2.010 2.066 - 1TET C20 23 1.570 1.886 2.159 - 1TET C21 24 1.641 2.418 1.930 - 1TET C22 25 1.774 2.414 1.881 - 1TET H1 26 1.700 2.281 1.570 - 1TET H2 27 1.483 2.293 1.654 - 1TET H3 28 1.206 2.373 2.197 - 1TET H4 29 0.884 2.514 1.911 - 1TET H5 30 0.808 2.391 2.016 - 1TET H6 31 0.914 2.339 1.892 - 1TET H7 32 1.088 2.460 1.799 - 1TET H8 33 1.324 2.431 1.719 - 1TET H9 34 1.407 2.443 2.306 - 1TET H10 35 1.544 2.319 2.478 - 1TET H11 36 1.680 2.127 2.407 - 1TET H12 37 1.519 2.156 2.011 - 1TET H13 38 1.726 1.970 2.271 - 1TET H14 39 1.723 2.024 1.975 - 1TET H15 40 1.526 1.908 2.063 - 1TET H16 41 1.486 1.887 2.230 - 1TET H17 42 1.610 1.785 2.152 - 1TET H18 43 1.624 2.471 2.023 - 1TET H19 44 1.863 2.447 1.935 - 2TET C23 45 1.897 1.983 2.066 - 2TET O3 46 1.949 1.950 2.170 - 2TET C24 47 1.969 1.969 1.940 - 2TET C25 48 1.923 2.031 1.820 - 2TET C26 49 1.992 2.014 1.699 - 2TET C27 50 2.107 1.939 1.691 - 2TET C28 51 2.170 1.929 1.557 - 2TET C29 52 2.304 1.950 1.544 - 2TET C30 53 2.357 1.941 1.418 - 2TET C31 54 2.282 1.904 1.309 - 2TET O4 55 2.360 1.894 1.197 - 2TET C32 56 2.288 1.877 1.071 - 2TET C33 57 2.146 1.893 1.319 - 2TET C34 58 2.090 1.898 1.447 - 2TET C35 59 2.392 1.999 1.647 - 2TET C36 60 2.517 1.935 1.670 - 2TET C37 61 2.602 1.984 1.764 - 2TET C38 62 2.575 2.099 1.834 - 2TET C39 63 2.453 2.166 1.810 - 2TET C40 64 2.360 2.114 1.715 - 2TET C41 65 2.433 2.302 1.869 - 2TET N2 66 2.308 2.302 1.954 - 2TET C42 67 2.416 2.414 1.759 - 2TET C43 68 2.154 1.884 1.811 - 2TET C44 69 2.083 1.892 1.933 - 2TET H20 70 1.840 2.100 1.829 - 2TET H21 71 1.948 2.059 1.610 - 2TET H22 72 2.460 1.969 1.408 - 2TET H23 73 2.361 1.863 0.991 - 2TET H24 74 2.227 1.966 1.050 - 2TET H25 75 2.214 1.796 1.072 - 2TET H26 76 2.077 1.875 1.237 - 2TET H27 77 1.984 1.875 1.446 - 2TET H28 78 2.542 1.842 1.620 - 2TET H29 79 2.687 1.926 1.796 - 2TET H30 80 2.644 2.134 1.910 - 2TET H31 81 2.276 2.179 1.694 - 2TET H32 82 2.522 2.328 1.928 - 2TET H33 83 2.231 2.360 1.919 - 2TET H34 84 2.322 2.404 1.703 - 2TET H35 85 2.500 2.405 1.688 - 2TET H36 86 2.418 2.516 1.798 - 2TET H37 87 2.246 1.827 1.815 - 2TET H38 88 2.124 1.837 2.018 - 3TET C45 89 2.307 2.274 2.088 - 3TET O5 90 2.407 2.225 2.137 - 3TET C46 91 2.196 2.327 2.165 - 3TET C47 92 2.070 2.296 2.122 - 3TET C48 93 1.954 2.343 2.187 - 3TET C49 94 1.975 2.416 2.303 - 3TET C50 95 1.866 2.482 2.378 - 3TET C51 96 1.852 2.480 2.522 - 3TET C52 97 1.760 2.559 2.586 - 3TET C53 98 1.664 2.628 2.516 - 3TET O6 99 1.558 2.706 2.562 - 3TET C54 100 1.536 2.710 2.704 - 3TET C55 101 1.672 2.628 2.375 - 3TET C56 102 1.772 2.558 2.307 - 3TET C57 103 1.925 2.380 2.607 - 3TET C58 104 1.981 2.422 2.737 - 3TET C59 105 2.040 2.331 2.817 - 3TET C60 106 2.058 2.195 2.780 - 3TET C61 107 2.001 2.153 2.658 - 3TET C62 108 1.933 2.246 2.570 - 3TET C63 109 2.017 2.006 2.621 - 3TET N3 110 2.139 1.988 2.539 - 3TET C64 111 1.896 1.952 2.547 - 3TET C65 112 2.099 2.438 2.355 - 3TET C66 113 2.212 2.399 2.286 - 3TET H39 114 2.064 2.239 2.029 - 3TET H40 115 1.857 2.327 2.143 - 3TET H41 116 1.769 2.563 2.693 - 3TET H42 117 1.619 2.760 2.754 - 3TET H43 118 1.520 2.610 2.746 - 3TET H44 119 1.445 2.768 2.719 - 3TET H45 120 1.600 2.690 2.321 - 3TET H46 121 1.784 2.568 2.199 - 3TET H47 122 1.988 2.526 2.765 - 3TET H48 123 2.079 2.370 2.909 - 3TET H49 124 2.114 2.130 2.845 - 3TET H50 125 1.896 2.214 2.474 - 3TET H51 126 2.024 1.950 2.714 - 3TET H52 127 2.158 2.051 2.461 - 3TET H53 128 1.886 1.982 2.443 - 3TET H54 129 1.813 2.005 2.595 - 3TET H55 130 1.893 1.843 2.557 - 3TET H56 131 2.122 2.501 2.441 - 3TET H57 132 2.314 2.427 2.311 - 4TET C67 133 2.249 1.912 2.562 - 4TET O7 134 2.257 1.855 2.673 - 4TET C68 135 2.336 1.881 2.451 - 4TET C69 136 2.310 1.935 2.324 - 4TET C70 137 2.391 1.903 2.216 - 4TET C71 138 2.494 1.809 2.226 - 4TET C72 139 2.580 1.770 2.117 - 4TET C73 140 2.719 1.808 2.112 - 4TET C74 141 2.795 1.748 2.006 - 4TET C75 142 2.737 1.667 1.910 - 4TET O8 143 2.819 1.596 1.819 - 4TET C76 144 2.808 1.634 1.680 - 4TET C77 145 2.600 1.645 1.911 - 4TET C78 146 2.524 1.699 2.010 - 4TET C79 147 2.775 1.907 2.206 - 4TET C80 148 2.905 1.881 2.251 - 4TET C81 149 2.969 1.979 2.331 - 4TET C82 150 2.908 2.103 2.365 - 4TET C83 151 2.774 2.122 2.329 - 4TET C84 152 2.709 2.028 2.245 - 4TET C85 153 2.701 2.239 2.381 - 4TET N4 154 2.560 2.211 2.396 - 4TET C86 155 2.710 2.351 2.272 - 4TET C87 156 2.509 1.746 2.347 - 4TET C88 157 2.434 1.784 2.463 - 4TET H58 158 2.225 2.001 2.307 - 4TET H59 159 2.379 1.952 2.121 - 4TET H60 160 2.902 1.763 2.000 - 4TET H61 161 2.863 1.729 1.669 - 4TET H62 162 2.704 1.651 1.648 - 4TET H63 163 2.847 1.558 1.613 - 4TET H64 164 2.561 1.576 1.836 - 4TET H65 165 2.417 1.682 2.020 - 4TET H66 166 2.955 1.789 2.222 - 4TET H67 167 3.070 1.958 2.365 - 4TET H68 168 2.960 2.180 2.421 - 4TET H69 169 2.609 2.047 2.208 - 4TET H70 170 2.747 2.280 2.471 - 4TET H71 171 2.508 2.183 2.313 - 4TET H72 172 2.685 2.317 2.172 - 4TET H73 173 2.812 2.392 2.270 - 4TET H74 174 2.650 2.440 2.291 - 4TET H75 175 2.588 1.673 2.359 - 4TET H76 176 2.444 1.725 2.553 - 5CAP C89 177 2.077 2.413 1.523 - 5CAP O9 178 1.945 2.373 1.569 - 5CAP H77 179 2.153 2.343 1.559 - 5CAP H78 180 2.104 2.518 1.544 - 5CAP H79 181 2.074 2.404 1.414 - 6CAP C90 182 2.432 2.265 2.784 - 6CAP C91 183 2.470 2.390 2.701 - 6CAP C92 184 2.563 2.481 2.775 - 6CAP C93 185 2.340 2.464 2.665 - 6CAP O10 186 2.543 2.345 2.583 - 6CAP C94 187 2.486 2.262 2.493 - 6CAP O11 188 2.369 2.227 2.494 - 6CAP H80 189 2.365 2.196 2.733 - 6CAP H81 190 2.390 2.288 2.883 - 6CAP H82 191 2.527 2.213 2.802 - 6CAP H83 192 2.655 2.431 2.806 - 6CAP H84 193 2.509 2.514 2.864 - 6CAP H85 194 2.594 2.570 2.719 - 6CAP H86 195 2.364 2.528 2.580 - 6CAP H87 196 2.251 2.405 2.637 - 6CAP H88 197 2.309 2.527 2.748 - 4.31807 4.31807 4.31807 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 25000.0 - 197 - 1TET C1 1 1.658 2.334 1.491 - 1TET O1 2 1.770 2.290 1.469 - 1TET C2 3 1.632 2.441 1.594 - 1TET C3 4 1.497 2.479 1.628 - 1TET C4 5 1.476 2.580 1.729 - 1TET C5 6 1.583 2.646 1.786 - 1TET C6 7 1.563 2.755 1.889 - 1TET C7 8 1.607 2.745 2.021 - 1TET C8 9 1.582 2.857 2.102 - 1TET C9 10 1.519 2.978 2.068 - 1TET O2 11 1.501 3.072 2.168 - 1TET C10 12 1.390 3.163 2.142 - 1TET C11 13 1.471 2.983 1.939 - 1TET C12 14 1.489 2.871 1.852 - 1TET C13 15 1.686 2.632 2.074 - 1TET C14 16 1.805 2.665 2.136 - 1TET C15 17 1.877 2.562 2.193 - 1TET C16 18 1.837 2.430 2.180 - 1TET C17 19 1.719 2.395 2.112 - 1TET C18 20 1.640 2.498 2.065 - 1TET C19 21 1.674 2.250 2.108 - 1TET N1 22 1.747 2.205 1.996 - 1TET C20 23 1.526 2.223 2.092 - 1TET C21 24 1.711 2.603 1.753 - 1TET C22 25 1.738 2.504 1.660 - 1TET H1 26 1.408 2.443 1.577 - 1TET H2 27 1.373 2.611 1.743 - 1TET H3 28 1.624 2.851 2.202 - 1TET H4 29 1.294 3.114 2.119 - 1TET H5 30 1.415 3.233 2.062 - 1TET H6 31 1.372 3.222 2.232 - 1TET H7 32 1.424 3.075 1.904 - 1TET H8 33 1.448 2.888 1.753 - 1TET H9 34 1.835 2.769 2.150 - 1TET H10 35 1.959 2.581 2.261 - 1TET H11 36 1.902 2.356 2.224 - 1TET H12 37 1.544 2.477 2.017 - 1TET H13 38 1.712 2.200 2.198 - 1TET H14 39 1.785 2.273 1.930 - 1TET H15 40 1.504 2.120 2.121 - 1TET H16 41 1.499 2.242 1.987 - 1TET H17 42 1.475 2.294 2.157 - 1TET H18 43 1.796 2.646 1.805 - 1TET H19 44 1.837 2.462 1.644 - 2TET C23 45 1.794 2.075 1.975 - 2TET O3 46 1.760 1.996 2.063 - 2TET C24 47 1.867 2.033 1.859 - 2TET C25 48 1.881 2.111 1.750 - 2TET C26 49 1.953 2.071 1.637 - 2TET C27 50 2.031 1.951 1.645 - 2TET C28 51 2.116 1.912 1.526 - 2TET C29 52 2.249 1.859 1.534 - 2TET C30 53 2.326 1.850 1.414 - 2TET C31 54 2.268 1.880 1.288 - 2TET O4 55 2.328 1.870 1.163 - 2TET C32 56 2.472 1.869 1.173 - 2TET C33 57 2.134 1.915 1.282 - 2TET C34 58 2.062 1.929 1.394 - 2TET C35 59 2.321 1.842 1.662 - 2TET C36 60 2.382 1.722 1.687 - 2TET C37 61 2.456 1.699 1.806 - 2TET C38 62 2.461 1.807 1.901 - 2TET C39 63 2.394 1.930 1.876 - 2TET C40 64 2.328 1.945 1.756 - 2TET C41 65 2.395 2.038 1.980 - 2TET N2 66 2.274 2.016 2.060 - 2TET C42 67 2.397 2.181 1.925 - 2TET C43 68 2.018 1.868 1.758 - 2TET C44 69 1.936 1.903 1.864 - 2TET H20 70 1.828 2.205 1.741 - 2TET H21 71 1.958 2.135 1.549 - 2TET H22 72 2.431 1.820 1.420 - 2TET H23 73 2.509 1.885 1.071 - 2TET H24 74 2.506 1.773 1.212 - 2TET H25 75 2.495 1.960 1.230 - 2TET H26 76 2.084 1.933 1.187 - 2TET H27 77 1.957 1.958 1.390 - 2TET H28 78 2.372 1.639 1.618 - 2TET H29 79 2.497 1.600 1.823 - 2TET H30 80 2.511 1.784 1.993 - 2TET H31 81 2.267 2.033 1.738 - 2TET H32 82 2.481 2.016 2.045 - 2TET H33 83 2.190 1.979 2.014 - 2TET H34 84 2.471 2.187 1.845 - 2TET H35 85 2.426 2.247 2.007 - 2TET H36 86 2.303 2.206 1.875 - 2TET H37 87 2.081 1.781 1.769 - 2TET H38 88 1.936 1.840 1.953 - 3TET C45 89 2.249 2.078 2.184 - 3TET O5 90 2.340 2.145 2.238 - 3TET C46 91 2.128 2.048 2.260 - 3TET C47 92 2.040 1.943 2.224 - 3TET C48 93 1.923 1.924 2.298 - 3TET C49 94 1.890 2.009 2.407 - 3TET C50 95 1.763 1.992 2.471 - 3TET C51 96 1.745 1.987 2.611 - 3TET C52 97 1.621 1.951 2.663 - 3TET C53 98 1.508 1.932 2.583 - 3TET O6 99 1.377 1.899 2.624 - 3TET C54 100 1.376 1.790 2.719 - 3TET C55 101 1.520 1.947 2.447 - 3TET C56 102 1.647 1.971 2.393 - 3TET C57 103 1.859 1.995 2.703 - 3TET C58 104 1.865 2.098 2.795 - 3TET C59 105 1.959 2.106 2.895 - 3TET C60 106 2.063 2.012 2.898 - 3TET C61 107 2.058 1.905 2.808 - 3TET C62 108 1.954 1.894 2.716 - 3TET C63 109 2.152 1.784 2.819 - 3TET N3 110 2.241 1.811 2.709 - 3TET C64 111 2.086 1.647 2.811 - 3TET C65 112 1.973 2.115 2.438 - 3TET C66 113 2.092 2.136 2.367 - 3TET H39 114 2.072 1.879 2.143 - 3TET H40 115 1.863 1.836 2.274 - 3TET H41 116 1.617 1.940 2.771 - 3TET H42 117 1.288 1.727 2.708 - 3TET H43 118 1.378 1.827 2.822 - 3TET H44 119 1.464 1.726 2.706 - 3TET H45 120 1.436 1.936 2.380 - 3TET H46 121 1.660 1.991 2.288 - 3TET H47 122 1.791 2.177 2.782 - 3TET H48 123 1.962 2.190 2.963 - 3TET H49 124 2.140 2.015 2.974 - 3TET H50 125 1.946 1.809 2.649 - 3TET H51 126 2.203 1.791 2.916 - 3TET H52 127 2.196 1.838 2.621 - 3TET H53 128 2.162 1.569 2.825 - 3TET H54 129 2.043 1.639 2.711 - 3TET H55 130 2.012 1.649 2.892 - 3TET H56 131 1.943 2.174 2.524 - 3TET H57 132 2.156 2.221 2.386 - 4TET C67 133 2.366 1.754 2.695 - 4TET O7 134 2.413 1.682 2.781 - 4TET C68 135 2.446 1.766 2.566 - 4TET C69 136 2.421 1.854 2.462 - 4TET C70 137 2.507 1.865 2.354 - 4TET C71 138 2.618 1.780 2.346 - 4TET C72 139 2.718 1.809 2.234 - 4TET C73 140 2.759 1.941 2.195 - 4TET C74 141 2.840 1.944 2.084 - 4TET C75 142 2.890 1.832 2.019 - 4TET O8 143 2.979 1.862 1.916 - 4TET C76 144 3.088 1.774 1.897 - 4TET C77 145 2.855 1.707 2.061 - 4TET C78 146 2.765 1.695 2.162 - 4TET C79 147 2.742 2.063 2.275 - 4TET C80 148 2.757 2.056 2.412 - 4TET C81 149 2.728 2.164 2.492 - 4TET C82 150 2.674 2.279 2.435 - 4TET C83 151 2.659 2.294 2.295 - 4TET C84 152 2.697 2.185 2.214 - 4TET C85 153 2.602 2.422 2.241 - 4TET N4 154 2.456 2.406 2.246 - 4TET C86 155 2.648 2.453 2.100 - 4TET C87 156 2.639 1.682 2.442 - 4TET C88 157 2.551 1.675 2.553 - 4TET H58 158 2.341 1.928 2.474 - 4TET H59 159 2.491 1.941 2.278 - 4TET H60 160 2.869 2.038 2.041 - 4TET H61 161 3.173 1.842 1.891 - 4TET H62 162 3.080 1.713 1.808 - 4TET H63 163 3.100 1.714 1.989 - 4TET H64 164 2.884 1.622 1.999 - 4TET H65 165 2.744 1.596 2.201 - 4TET H66 166 2.795 1.963 2.451 - 4TET H67 167 2.733 2.159 2.600 - 4TET H68 168 2.645 2.348 2.514 - 4TET H69 169 2.690 2.176 2.107 - 4TET H70 170 2.640 2.499 2.309 - 4TET H71 171 2.404 2.320 2.261 - 4TET H72 172 2.617 2.554 2.074 - 4TET H73 173 2.601 2.387 2.027 - 4TET H74 174 2.756 2.447 2.086 - 4TET H75 175 2.718 1.606 2.443 - 4TET H76 176 2.581 1.597 2.622 - 5CAP C89 177 1.560 2.148 1.391 - 5CAP O9 178 1.543 2.279 1.444 - 5CAP H77 179 1.641 2.151 1.317 - 5CAP H78 180 1.471 2.114 1.337 - 5CAP H79 181 1.584 2.081 1.472 - 6CAP C90 182 2.302 2.744 2.460 - 6CAP C91 183 2.360 2.757 2.321 - 6CAP C92 184 2.456 2.880 2.314 - 6CAP C93 185 2.244 2.781 2.222 - 6CAP O10 186 2.433 2.635 2.289 - 6CAP C94 187 2.374 2.510 2.282 - 6CAP O11 188 2.253 2.483 2.282 - 6CAP H80 189 2.235 2.828 2.482 - 6CAP H81 190 2.375 2.740 2.541 - 6CAP H82 191 2.238 2.655 2.469 - 6CAP H83 192 2.408 2.967 2.360 - 6CAP H84 193 2.493 2.907 2.215 - 6CAP H85 194 2.546 2.853 2.369 - 6CAP H86 195 2.201 2.880 2.239 - 6CAP H87 196 2.286 2.780 2.121 - 6CAP H88 197 2.166 2.705 2.228 - 4.32957 4.32957 4.32957 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 25400.0 - 197 - 1TET C1 1 1.984 2.581 1.992 - 1TET O1 2 2.073 2.514 1.938 - 1TET C2 3 1.839 2.555 1.943 - 1TET C3 4 1.815 2.464 1.838 - 1TET C4 5 1.685 2.429 1.797 - 1TET C5 6 1.578 2.480 1.874 - 1TET C6 7 1.441 2.437 1.842 - 1TET C7 8 1.353 2.385 1.941 - 1TET C8 9 1.217 2.371 1.914 - 1TET C9 10 1.161 2.402 1.790 - 1TET O2 11 1.024 2.399 1.773 - 1TET C10 12 0.944 2.294 1.829 - 1TET C11 13 1.248 2.445 1.692 - 1TET C12 14 1.380 2.463 1.718 - 1TET C13 15 1.398 2.345 2.072 - 1TET C14 16 1.345 2.402 2.182 - 1TET C15 17 1.401 2.369 2.305 - 1TET C16 18 1.490 2.264 2.319 - 1TET C17 19 1.545 2.203 2.206 - 1TET C18 20 1.503 2.254 2.083 - 1TET C19 21 1.633 2.074 2.213 - 1TET N1 22 1.724 2.064 2.104 - 1TET C20 23 1.543 1.945 2.224 - 1TET C21 24 1.600 2.574 1.976 - 1TET C22 25 1.727 2.608 2.013 - 1TET H1 26 1.897 2.428 1.777 - 1TET H2 27 1.663 2.362 1.715 - 1TET H3 28 1.147 2.356 1.996 - 1TET H4 29 0.948 2.293 1.939 - 1TET H5 30 0.980 2.195 1.796 - 1TET H6 31 0.840 2.303 1.796 - 1TET H7 32 1.201 2.469 1.596 - 1TET H8 33 1.446 2.503 1.641 - 1TET H9 34 1.269 2.479 2.175 - 1TET H10 35 1.369 2.415 2.398 - 1TET H11 36 1.522 2.245 2.420 - 1TET H12 37 1.537 2.209 1.990 - 1TET H13 38 1.689 2.083 2.306 - 1TET H14 39 1.689 2.096 2.013 - 1TET H15 40 1.475 1.943 2.138 - 1TET H16 41 1.484 1.954 2.315 - 1TET H17 42 1.603 1.854 2.230 - 1TET H18 43 1.518 2.626 2.026 - 1TET H19 44 1.746 2.685 2.087 - 2TET C23 45 1.845 1.999 2.112 - 2TET O3 46 1.892 1.968 2.222 - 2TET C24 47 1.932 1.993 1.991 - 2TET C25 48 1.895 2.059 1.874 - 2TET C26 49 1.977 2.045 1.762 - 2TET C27 50 2.092 1.966 1.761 - 2TET C28 51 2.168 1.941 1.632 - 2TET C29 52 2.307 1.955 1.618 - 2TET C30 53 2.368 1.919 1.496 - 2TET C31 54 2.294 1.889 1.380 - 2TET O4 55 2.352 1.863 1.257 - 2TET C32 56 2.493 1.838 1.236 - 2TET C33 57 2.158 1.873 1.396 - 2TET C34 58 2.098 1.898 1.518 - 2TET C35 59 2.394 2.011 1.728 - 2TET C36 60 2.521 1.957 1.757 - 2TET C37 61 2.598 2.001 1.863 - 2TET C38 62 2.562 2.118 1.927 - 2TET C39 63 2.444 2.191 1.888 - 2TET C40 64 2.361 2.136 1.787 - 2TET C41 65 2.404 2.312 1.974 - 2TET N2 66 2.271 2.294 2.036 - 2TET C42 67 2.382 2.441 1.893 - 2TET C43 68 2.126 1.896 1.877 - 2TET C44 69 2.049 1.906 1.991 - 2TET H20 70 1.810 2.127 1.870 - 2TET H21 71 1.950 2.084 1.664 - 2TET H22 72 2.475 1.937 1.486 - 2TET H23 73 2.551 1.929 1.255 - 2TET H24 74 2.513 1.795 1.138 - 2TET H25 75 2.523 1.763 1.308 - 2TET H26 76 2.088 1.855 1.315 - 2TET H27 77 1.992 1.878 1.527 - 2TET H28 78 2.551 1.877 1.691 - 2TET H29 79 2.677 1.935 1.896 - 2TET H30 80 2.623 2.147 2.013 - 2TET H31 81 2.266 2.184 1.763 - 2TET H32 82 2.482 2.330 2.048 - 2TET H33 83 2.200 2.360 2.003 - 2TET H34 84 2.332 2.420 1.798 - 2TET H35 85 2.478 2.487 1.867 - 2TET H36 86 2.332 2.518 1.952 - 2TET H37 87 2.218 1.839 1.881 - 2TET H38 88 2.078 1.847 2.077 - 3TET C45 89 2.260 2.234 2.162 - 3TET O5 90 2.355 2.181 2.213 - 3TET C46 91 2.134 2.270 2.229 - 3TET C47 92 2.012 2.302 2.169 - 3TET C48 93 1.900 2.358 2.234 - 3TET C49 94 1.904 2.364 2.371 - 3TET C50 95 1.779 2.424 2.442 - 3TET C51 96 1.730 2.385 2.574 - 3TET C52 97 1.617 2.450 2.632 - 3TET C53 98 1.556 2.554 2.570 - 3TET O6 99 1.446 2.610 2.640 - 3TET C54 100 1.347 2.666 2.561 - 3TET C55 101 1.613 2.602 2.456 - 3TET C56 102 1.724 2.538 2.389 - 3TET C57 103 1.790 2.277 2.656 - 3TET C58 104 1.812 2.295 2.795 - 3TET C59 105 1.872 2.193 2.865 - 3TET C60 106 1.897 2.075 2.801 - 3TET C61 107 1.870 2.049 2.667 - 3TET C62 108 1.823 2.156 2.593 - 3TET C63 109 1.903 1.918 2.611 - 3TET N3 110 2.018 1.918 2.524 - 3TET C64 111 1.788 1.856 2.530 - 3TET C65 112 2.024 2.318 2.437 - 3TET C66 113 2.138 2.279 2.370 - 3TET H39 114 2.017 2.291 2.061 - 3TET H40 115 1.815 2.391 2.174 - 3TET H41 116 1.570 2.425 2.727 - 3TET H42 117 1.262 2.702 2.621 - 3TET H43 118 1.309 2.589 2.494 - 3TET H44 119 1.394 2.750 2.509 - 3TET H45 120 1.581 2.691 2.403 - 3TET H46 121 1.756 2.580 2.294 - 3TET H47 122 1.782 2.381 2.853 - 3TET H48 123 1.894 2.193 2.972 - 3TET H49 124 1.947 1.999 2.862 - 3TET H50 125 1.797 2.141 2.488 - 3TET H51 126 1.928 1.849 2.693 - 3TET H52 127 2.005 1.955 2.430 - 3TET H53 128 1.777 1.912 2.437 - 3TET H54 129 1.689 1.859 2.577 - 3TET H55 130 1.805 1.750 2.512 - 3TET H56 131 2.021 2.328 2.545 - 3TET H57 132 2.227 2.251 2.425 - 4TET C67 133 2.134 1.839 2.543 - 4TET O7 134 2.148 1.781 2.654 - 4TET C68 135 2.240 1.824 2.439 - 4TET C69 136 2.246 1.892 2.323 - 4TET C70 137 2.342 1.866 2.218 - 4TET C71 138 2.432 1.765 2.236 - 4TET C72 139 2.526 1.721 2.127 - 4TET C73 140 2.664 1.749 2.136 - 4TET C74 141 2.749 1.701 2.037 - 4TET C75 142 2.693 1.633 1.926 - 4TET O8 143 2.778 1.588 1.824 - 4TET C76 144 2.920 1.603 1.836 - 4TET C77 145 2.554 1.609 1.915 - 4TET C78 146 2.474 1.650 2.023 - 4TET C79 147 2.721 1.843 2.233 - 4TET C80 148 2.833 1.797 2.307 - 4TET C81 149 2.893 1.883 2.392 - 4TET C82 150 2.844 2.015 2.419 - 4TET C83 151 2.735 2.067 2.340 - 4TET C84 152 2.678 1.973 2.248 - 4TET C85 153 2.670 2.199 2.360 - 4TET N4 154 2.767 2.297 2.408 - 4TET C86 155 2.561 2.187 2.460 - 4TET C87 156 2.443 1.706 2.361 - 4TET C88 157 2.348 1.733 2.461 - 4TET H58 158 2.179 1.974 2.299 - 4TET H59 159 2.333 1.931 2.131 - 4TET H60 160 2.855 1.727 2.037 - 4TET H61 161 2.966 1.574 1.741 - 4TET H62 162 2.959 1.532 1.912 - 4TET H63 163 2.952 1.701 1.868 - 4TET H64 164 2.514 1.551 1.832 - 4TET H65 165 2.373 1.614 2.039 - 4TET H66 166 2.861 1.693 2.293 - 4TET H67 167 2.968 1.842 2.459 - 4TET H68 168 2.882 2.082 2.496 - 4TET H69 169 2.592 2.002 2.189 - 4TET H70 170 2.623 2.235 2.268 - 4TET H71 171 2.739 2.337 2.497 - 4TET H72 172 2.598 2.177 2.563 - 4TET H73 173 2.494 2.104 2.438 - 4TET H74 174 2.504 2.281 2.447 - 4TET H75 175 2.526 1.638 2.376 - 4TET H76 176 2.355 1.676 2.554 - 5CAP C89 177 2.126 2.671 2.160 - 5CAP O9 178 2.000 2.667 2.093 - 5CAP H77 179 2.113 2.724 2.255 - 5CAP H78 180 2.209 2.722 2.110 - 5CAP H79 181 2.157 2.570 2.188 - 6CAP C90 182 2.821 2.403 1.949 - 6CAP C91 183 2.835 2.460 2.094 - 6CAP C92 184 2.724 2.565 2.120 - 6CAP C93 185 2.971 2.530 2.091 - 6CAP O10 186 2.825 2.352 2.186 - 6CAP C94 187 2.828 2.379 2.317 - 6CAP O11 188 2.883 2.472 2.378 - 6CAP H80 189 2.808 2.480 1.871 - 6CAP H81 190 2.741 2.330 1.943 - 6CAP H82 191 2.916 2.356 1.923 - 6CAP H83 192 2.720 2.603 2.224 - 6CAP H84 193 2.627 2.523 2.092 - 6CAP H85 194 2.747 2.651 2.057 - 6CAP H86 195 2.979 2.597 2.005 - 6CAP H87 196 2.986 2.590 2.181 - 6CAP H88 197 3.049 2.453 2.093 - 4.32756 4.32756 4.32756 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 25600.0 - 197 - 1TET C1 1 1.951 2.387 1.716 - 1TET O1 2 2.040 2.427 1.793 - 1TET C2 3 1.813 2.373 1.773 - 1TET C3 4 1.710 2.305 1.701 - 1TET C4 5 1.581 2.300 1.753 - 1TET C5 6 1.547 2.365 1.871 - 1TET C6 7 1.407 2.361 1.918 - 1TET C7 8 1.367 2.325 2.051 - 1TET C8 9 1.229 2.337 2.087 - 1TET C9 10 1.131 2.383 1.999 - 1TET O2 11 1.000 2.379 2.037 - 1TET C10 12 0.889 2.413 1.945 - 1TET C11 13 1.174 2.411 1.871 - 1TET C12 14 1.308 2.401 1.829 - 1TET C13 15 1.460 2.292 2.159 - 1TET C14 16 1.456 2.358 2.278 - 1TET C15 17 1.539 2.322 2.386 - 1TET C16 18 1.630 2.214 2.375 - 1TET C17 19 1.641 2.146 2.251 - 1TET C18 20 1.551 2.185 2.148 - 1TET C19 21 1.733 2.028 2.236 - 1TET N1 22 1.808 2.038 2.109 - 1TET C20 23 1.653 1.893 2.238 - 1TET C21 24 1.646 2.423 1.949 - 1TET C22 25 1.780 2.424 1.902 - 1TET H1 26 1.732 2.260 1.604 - 1TET H2 27 1.504 2.250 1.696 - 1TET H3 28 1.203 2.300 2.185 - 1TET H4 29 0.864 2.329 1.879 - 1TET H5 30 0.911 2.504 1.889 - 1TET H6 31 0.797 2.423 2.004 - 1TET H7 32 1.101 2.438 1.797 - 1TET H8 33 1.333 2.434 1.728 - 1TET H9 34 1.384 2.437 2.299 - 1TET H10 35 1.538 2.377 2.480 - 1TET H11 36 1.698 2.191 2.458 - 1TET H12 37 1.546 2.132 2.054 - 1TET H13 38 1.807 2.025 2.316 - 1TET H14 39 1.768 2.103 2.042 - 1TET H15 40 1.722 1.810 2.221 - 1TET H16 41 1.574 1.889 2.162 - 1TET H17 42 1.613 1.882 2.340 - 1TET H18 43 1.621 2.470 2.043 - 1TET H19 44 1.852 2.471 1.968 - 2TET C23 45 1.931 1.978 2.083 - 2TET O3 46 1.976 1.913 2.179 - 2TET C24 47 1.985 1.973 1.950 - 2TET C25 48 1.914 2.024 1.836 - 2TET C26 49 1.976 2.017 1.709 - 2TET C27 50 2.097 1.949 1.681 - 2TET C28 51 2.147 1.948 1.547 - 2TET C29 52 2.276 1.980 1.504 - 2TET C30 53 2.315 1.976 1.369 - 2TET C31 54 2.229 1.932 1.270 - 2TET O4 55 2.273 1.905 1.143 - 2TET C32 56 2.194 1.846 1.042 - 2TET C33 57 2.095 1.909 1.311 - 2TET C34 58 2.055 1.915 1.444 - 2TET C35 59 2.382 2.013 1.597 - 2TET C36 60 2.500 1.945 1.602 - 2TET C37 61 2.602 1.990 1.691 - 2TET C38 62 2.575 2.095 1.778 - 2TET C39 63 2.452 2.156 1.778 - 2TET C40 64 2.356 2.117 1.689 - 2TET C41 65 2.434 2.283 1.865 - 2TET N2 66 2.327 2.258 1.963 - 2TET C42 67 2.405 2.414 1.792 - 2TET C43 68 2.161 1.895 1.797 - 2TET C44 69 2.108 1.913 1.924 - 2TET H20 70 1.822 2.080 1.847 - 2TET H21 71 1.926 2.051 1.619 - 2TET H22 72 2.414 2.007 1.336 - 2TET H23 73 2.161 1.745 1.067 - 2TET H24 74 2.255 1.843 0.951 - 2TET H25 75 2.103 1.906 1.025 - 2TET H26 76 2.019 1.867 1.245 - 2TET H27 77 1.955 1.879 1.463 - 2TET H28 78 2.517 1.856 1.543 - 2TET H29 79 2.701 1.945 1.683 - 2TET H30 80 2.653 2.139 1.839 - 2TET H31 81 2.264 2.174 1.695 - 2TET H32 82 2.521 2.308 1.926 - 2TET H33 83 2.233 2.267 1.923 - 2TET H34 84 2.328 2.400 1.717 - 2TET H35 85 2.499 2.451 1.749 - 2TET H36 86 2.365 2.486 1.864 - 2TET H37 87 2.256 1.843 1.801 - 2TET H38 88 2.161 1.868 2.007 - 3TET C45 89 2.329 2.281 2.097 - 3TET O5 90 2.439 2.276 2.158 - 3TET C46 91 2.210 2.328 2.166 - 3TET C47 92 2.082 2.313 2.111 - 3TET C48 93 1.969 2.349 2.189 - 3TET C49 94 1.987 2.411 2.311 - 3TET C50 95 1.867 2.469 2.372 - 3TET C51 96 1.834 2.457 2.510 - 3TET C52 97 1.742 2.549 2.559 - 3TET C53 98 1.661 2.633 2.486 - 3TET O6 99 1.583 2.724 2.553 - 3TET C54 100 1.494 2.808 2.470 - 3TET C55 101 1.679 2.624 2.348 - 3TET C56 102 1.788 2.547 2.293 - 3TET C57 103 1.905 2.370 2.613 - 3TET C58 104 1.939 2.423 2.736 - 3TET C59 105 2.005 2.339 2.829 - 3TET C60 106 2.032 2.207 2.800 - 3TET C61 107 2.000 2.157 2.680 - 3TET C62 108 1.942 2.243 2.574 - 3TET C63 109 2.036 2.014 2.653 - 3TET N3 110 2.123 2.002 2.542 - 3TET C64 111 1.908 1.941 2.621 - 3TET C65 112 2.115 2.432 2.360 - 3TET C66 113 2.225 2.386 2.294 - 3TET H39 114 2.058 2.265 2.016 - 3TET H40 115 1.870 2.328 2.151 - 3TET H41 116 1.717 2.546 2.665 - 3TET H42 117 1.429 2.870 2.531 - 3TET H43 118 1.429 2.742 2.411 - 3TET H44 119 1.555 2.874 2.406 - 3TET H45 120 1.621 2.686 2.279 - 3TET H46 121 1.824 2.556 2.191 - 3TET H47 122 1.916 2.527 2.760 - 3TET H48 123 2.028 2.378 2.928 - 3TET H49 124 2.089 2.147 2.872 - 3TET H50 125 1.925 2.197 2.476 - 3TET H51 126 2.078 1.969 2.743 - 3TET H52 127 2.149 2.087 2.493 - 3TET H53 128 1.842 1.933 2.709 - 3TET H54 129 1.931 1.843 2.579 - 3TET H55 130 1.849 1.995 2.545 - 3TET H56 131 2.139 2.486 2.451 - 3TET H57 132 2.325 2.391 2.335 - 4TET C67 133 2.215 1.902 2.519 - 4TET O7 134 2.209 1.812 2.606 - 4TET C68 135 2.317 1.892 2.411 - 4TET C69 136 2.309 1.960 2.286 - 4TET C70 137 2.397 1.941 2.184 - 4TET C71 138 2.497 1.841 2.194 - 4TET C72 139 2.588 1.805 2.081 - 4TET C73 140 2.723 1.846 2.081 - 4TET C74 141 2.798 1.804 1.972 - 4TET C75 142 2.756 1.723 1.866 - 4TET O8 143 2.849 1.689 1.768 - 4TET C76 144 2.800 1.635 1.648 - 4TET C77 145 2.618 1.690 1.867 - 4TET C78 146 2.537 1.733 1.973 - 4TET C79 147 2.784 1.933 2.191 - 4TET C80 148 2.903 1.886 2.245 - 4TET C81 149 2.958 1.954 2.352 - 4TET C82 150 2.900 2.072 2.412 - 4TET C83 151 2.782 2.115 2.357 - 4TET C84 152 2.724 2.044 2.248 - 4TET C85 153 2.716 2.239 2.417 - 4TET N4 154 2.565 2.238 2.414 - 4TET C86 155 2.765 2.358 2.338 - 4TET C87 156 2.514 1.777 2.317 - 4TET C88 157 2.422 1.797 2.424 - 4TET H58 158 2.230 2.034 2.273 - 4TET H59 159 2.403 1.990 2.088 - 4TET H60 160 2.902 1.833 1.967 - 4TET H61 161 2.775 1.529 1.665 - 4TET H62 162 2.875 1.640 1.570 - 4TET H63 163 2.713 1.693 1.616 - 4TET H64 164 2.570 1.631 1.790 - 4TET H65 165 2.439 1.685 1.980 - 4TET H66 166 2.960 1.808 2.195 - 4TET H67 167 3.055 1.919 2.388 - 4TET H68 168 2.944 2.120 2.498 - 4TET H69 169 2.629 2.086 2.214 - 4TET H70 170 2.751 2.239 2.520 - 4TET H71 171 2.519 2.235 2.324 - 4TET H72 172 2.873 2.372 2.340 - 4TET H73 173 2.724 2.452 2.376 - 4TET H74 174 2.725 2.350 2.236 - 4TET H75 175 2.599 1.708 2.317 - 4TET H76 176 2.429 1.743 2.517 - 5CAP C89 177 2.098 2.382 1.529 - 5CAP O9 178 1.965 2.362 1.588 - 5CAP H77 179 2.177 2.327 1.578 - 5CAP H78 180 2.133 2.486 1.535 - 5CAP H79 181 2.098 2.360 1.421 - 6CAP C90 182 2.555 2.382 2.858 - 6CAP C91 183 2.463 2.322 2.752 - 6CAP C92 184 2.347 2.424 2.731 - 6CAP C93 185 2.398 2.189 2.801 - 6CAP O10 186 2.545 2.299 2.639 - 6CAP C94 187 2.489 2.257 2.523 - 6CAP O11 188 2.372 2.237 2.502 - 6CAP H80 189 2.598 2.472 2.814 - 6CAP H81 190 2.635 2.311 2.878 - 6CAP H82 191 2.496 2.421 2.943 - 6CAP H83 192 2.380 2.512 2.675 - 6CAP H84 193 2.307 2.454 2.828 - 6CAP H85 194 2.263 2.382 2.675 - 6CAP H86 195 2.471 2.114 2.833 - 6CAP H87 196 2.343 2.212 2.893 - 6CAP H88 197 2.324 2.159 2.727 - 4.33705 4.33705 4.33705 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26200.0 - 197 - 1TET C1 1 1.630 2.336 1.433 - 1TET O1 2 1.733 2.272 1.445 - 1TET C2 3 1.609 2.426 1.547 - 1TET C3 4 1.482 2.476 1.576 - 1TET C4 5 1.465 2.577 1.672 - 1TET C5 6 1.576 2.616 1.750 - 1TET C6 7 1.549 2.705 1.865 - 1TET C7 8 1.578 2.677 1.998 - 1TET C8 9 1.538 2.770 2.099 - 1TET C9 10 1.468 2.886 2.071 - 1TET O2 11 1.440 2.971 2.174 - 1TET C10 12 1.331 3.062 2.158 - 1TET C11 13 1.432 2.911 1.938 - 1TET C12 14 1.480 2.826 1.837 - 1TET C13 15 1.638 2.556 2.050 - 1TET C14 16 1.746 2.561 2.136 - 1TET C15 17 1.800 2.442 2.185 - 1TET C16 18 1.746 2.319 2.161 - 1TET C17 19 1.634 2.312 2.076 - 1TET C18 20 1.592 2.428 2.011 - 1TET C19 21 1.577 2.179 2.033 - 1TET N1 22 1.659 2.119 1.930 - 1TET C20 23 1.435 2.195 1.978 - 1TET C21 24 1.703 2.561 1.729 - 1TET C22 25 1.721 2.470 1.623 - 1TET H1 26 1.395 2.432 1.529 - 1TET H2 27 1.366 2.611 1.700 - 1TET H3 28 1.555 2.744 2.204 - 1TET H4 29 1.238 3.006 2.147 - 1TET H5 30 1.339 3.130 2.073 - 1TET H6 31 1.312 3.120 2.249 - 1TET H7 32 1.365 2.995 1.921 - 1TET H8 33 1.454 2.845 1.733 - 1TET H9 34 1.796 2.652 2.167 - 1TET H10 35 1.891 2.437 2.245 - 1TET H11 36 1.785 2.224 2.195 - 1TET H12 37 1.507 2.431 1.943 - 1TET H13 38 1.571 2.111 2.119 - 1TET H14 39 1.671 2.170 1.843 - 1TET H15 40 1.374 2.272 2.028 - 1TET H16 41 1.375 2.105 1.988 - 1TET H17 42 1.437 2.215 1.872 - 1TET H18 43 1.786 2.584 1.796 - 1TET H19 44 1.818 2.429 1.596 - 2TET C23 45 1.762 2.029 1.959 - 2TET O3 46 1.763 1.977 2.063 - 2TET C24 47 1.857 1.995 1.852 - 2TET C25 48 1.900 2.085 1.753 - 2TET C26 49 1.981 2.046 1.649 - 2TET C27 50 2.032 1.915 1.642 - 2TET C28 51 2.118 1.868 1.527 - 2TET C29 52 2.244 1.809 1.551 - 2TET C30 53 2.325 1.771 1.443 - 2TET C31 54 2.271 1.768 1.313 - 2TET O4 55 2.342 1.708 1.203 - 2TET C32 56 2.485 1.690 1.213 - 2TET C33 57 2.142 1.818 1.289 - 2TET C34 58 2.065 1.867 1.397 - 2TET C35 59 2.302 1.813 1.687 - 2TET C36 60 2.351 1.692 1.744 - 2TET C37 61 2.396 1.685 1.873 - 2TET C38 62 2.411 1.798 1.948 - 2TET C39 63 2.374 1.921 1.891 - 2TET C40 64 2.319 1.931 1.764 - 2TET C41 65 2.395 2.039 1.984 - 2TET N2 66 2.280 2.046 2.073 - 2TET C42 67 2.417 2.169 1.913 - 2TET C43 68 1.998 1.833 1.754 - 2TET C44 69 1.918 1.871 1.861 - 2TET H20 70 1.872 2.190 1.754 - 2TET H21 71 2.009 2.112 1.566 - 2TET H22 72 2.419 1.718 1.456 - 2TET H23 73 2.538 1.786 1.220 - 2TET H24 74 2.521 1.656 1.115 - 2TET H25 75 2.524 1.623 1.289 - 2TET H26 76 2.105 1.821 1.187 - 2TET H27 77 1.965 1.901 1.371 - 2TET H28 78 2.348 1.598 1.691 - 2TET H29 79 2.422 1.590 1.918 - 2TET H30 80 2.457 1.791 2.046 - 2TET H31 81 2.291 2.028 1.726 - 2TET H32 82 2.486 2.015 2.041 - 2TET H33 83 2.191 2.025 2.027 - 2TET H34 84 2.483 2.160 1.825 - 2TET H35 85 2.449 2.251 1.979 - 2TET H36 86 2.320 2.190 1.868 - 2TET H37 87 2.031 1.730 1.755 - 2TET H38 88 1.887 1.799 1.937 - 3TET C45 89 2.275 2.101 2.198 - 3TET O5 90 2.381 2.151 2.239 - 3TET C46 91 2.153 2.100 2.290 - 3TET C47 92 2.039 2.036 2.248 - 3TET C48 93 1.927 2.038 2.333 - 3TET C49 94 1.935 2.104 2.456 - 3TET C50 95 1.812 2.118 2.537 - 3TET C51 96 1.809 2.108 2.680 - 3TET C52 97 1.684 2.125 2.746 - 3TET C53 98 1.563 2.152 2.674 - 3TET O6 99 1.434 2.149 2.732 - 3TET C54 100 1.413 2.124 2.871 - 3TET C55 101 1.571 2.166 2.541 - 3TET C56 102 1.692 2.149 2.474 - 3TET C57 103 1.922 2.067 2.759 - 3TET C58 104 1.961 2.129 2.879 - 3TET C59 105 2.055 2.072 2.966 - 3TET C60 106 2.117 1.954 2.940 - 3TET C61 107 2.089 1.896 2.815 - 3TET C62 108 1.985 1.947 2.733 - 3TET C63 109 2.158 1.765 2.782 - 3TET N3 110 2.237 1.764 2.657 - 3TET C64 111 2.062 1.654 2.767 - 3TET C65 112 2.049 2.177 2.491 - 3TET C66 113 2.155 2.175 2.407 - 3TET H39 114 2.047 1.980 2.156 - 3TET H40 115 1.835 1.984 2.307 - 3TET H41 116 1.682 2.108 2.853 - 3TET H42 117 1.306 2.109 2.891 - 3TET H43 118 1.447 2.208 2.931 - 3TET H44 119 1.472 2.043 2.915 - 3TET H45 120 1.484 2.183 2.479 - 3TET H46 121 1.685 2.173 2.369 - 3TET H47 122 1.907 2.218 2.911 - 3TET H48 123 2.077 2.121 3.060 - 3TET H49 124 2.197 1.918 3.002 - 3TET H50 125 1.963 1.892 2.642 - 3TET H51 126 2.225 1.736 2.864 - 3TET H52 127 2.220 1.847 2.599 - 3TET H53 128 2.013 1.669 2.670 - 3TET H54 129 1.986 1.670 2.845 - 3TET H55 130 2.113 1.558 2.772 - 3TET H56 131 2.048 2.241 2.579 - 3TET H57 132 2.244 2.230 2.439 - 4TET C67 133 2.355 1.697 2.641 - 4TET O7 134 2.386 1.616 2.733 - 4TET C68 135 2.439 1.726 2.520 - 4TET C69 136 2.421 1.842 2.434 - 4TET C70 137 2.515 1.862 2.336 - 4TET C71 138 2.632 1.784 2.323 - 4TET C72 139 2.732 1.819 2.221 - 4TET C73 140 2.780 1.950 2.213 - 4TET C74 141 2.865 1.977 2.104 - 4TET C75 142 2.907 1.883 2.013 - 4TET O8 143 2.995 1.914 1.904 - 4TET C76 144 3.105 1.997 1.932 - 4TET C77 145 2.860 1.752 2.023 - 4TET C78 146 2.766 1.722 2.128 - 4TET C79 147 2.752 2.059 2.307 - 4TET C80 148 2.791 2.037 2.439 - 4TET C81 149 2.788 2.143 2.531 - 4TET C82 150 2.734 2.268 2.486 - 4TET C83 151 2.685 2.294 2.356 - 4TET C84 152 2.706 2.186 2.265 - 4TET C85 153 2.640 2.437 2.311 - 4TET N4 154 2.540 2.413 2.205 - 4TET C86 155 2.751 2.521 2.260 - 4TET C87 156 2.648 1.669 2.404 - 4TET C88 157 2.550 1.644 2.505 - 4TET H58 158 2.335 1.908 2.441 - 4TET H59 159 2.506 1.950 2.273 - 4TET H60 160 2.895 2.081 2.093 - 4TET H61 161 3.182 1.966 1.859 - 4TET H62 162 3.141 1.973 2.032 - 4TET H63 163 3.084 2.104 1.923 - 4TET H64 164 2.889 1.676 1.952 - 4TET H65 165 2.724 1.622 2.134 - 4TET H66 166 2.825 1.939 2.473 - 4TET H67 167 2.817 2.133 2.635 - 4TET H68 168 2.737 2.350 2.557 - 4TET H69 169 2.684 2.198 2.159 - 4TET H70 170 2.606 2.490 2.400 - 4TET H71 171 2.511 2.316 2.189 - 4TET H72 172 2.714 2.623 2.244 - 4TET H73 173 2.787 2.475 2.167 - 4TET H74 174 2.826 2.529 2.339 - 4TET H75 175 2.736 1.607 2.394 - 4TET H76 176 2.571 1.564 2.575 - 5CAP C89 177 1.580 2.258 1.221 - 5CAP O9 178 1.534 2.315 1.346 - 5CAP H77 179 1.493 2.218 1.169 - 5CAP H78 180 1.653 2.179 1.238 - 5CAP H79 181 1.627 2.338 1.163 - 6CAP C90 182 2.191 2.625 2.297 - 6CAP C91 183 2.318 2.703 2.268 - 6CAP C92 184 2.332 2.811 2.372 - 6CAP C93 185 2.310 2.769 2.129 - 6CAP O10 186 2.434 2.613 2.268 - 6CAP C94 187 2.441 2.507 2.193 - 6CAP O11 188 2.361 2.476 2.102 - 6CAP H80 189 2.149 2.587 2.203 - 6CAP H81 190 2.114 2.679 2.352 - 6CAP H82 191 2.224 2.537 2.354 - 6CAP H83 192 2.253 2.887 2.377 - 6CAP H84 193 2.429 2.855 2.350 - 6CAP H85 194 2.338 2.763 2.470 - 6CAP H86 195 2.279 2.704 2.047 - 6CAP H87 196 2.244 2.856 2.131 - 6CAP H88 197 2.408 2.803 2.096 - 4.32963 4.32963 4.32963 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26400.0 - 197 - 1TET C1 1 1.931 2.337 1.671 - 1TET O1 2 2.018 2.377 1.751 - 1TET C2 3 1.792 2.330 1.727 - 1TET C3 4 1.697 2.245 1.662 - 1TET C4 5 1.565 2.236 1.717 - 1TET C5 6 1.521 2.320 1.820 - 1TET C6 7 1.381 2.317 1.856 - 1TET C7 8 1.336 2.311 1.995 - 1TET C8 9 1.197 2.304 2.024 - 1TET C9 10 1.102 2.306 1.921 - 1TET O2 11 0.968 2.294 1.959 - 1TET C10 12 0.892 2.194 1.887 - 1TET C11 13 1.146 2.303 1.787 - 1TET C12 14 1.284 2.313 1.757 - 1TET C13 15 1.430 2.309 2.110 - 1TET C14 16 1.421 2.397 2.219 - 1TET C15 17 1.511 2.388 2.325 - 1TET C16 18 1.609 2.296 2.331 - 1TET C17 19 1.625 2.210 2.223 - 1TET C18 20 1.533 2.215 2.118 - 1TET C19 21 1.728 2.099 2.229 - 1TET N1 22 1.787 2.065 2.098 - 1TET C20 23 1.661 1.977 2.287 - 1TET C21 24 1.622 2.403 1.882 - 1TET C22 25 1.751 2.407 1.836 - 1TET H1 26 1.719 2.186 1.574 - 1TET H2 27 1.496 2.167 1.672 - 1TET H3 28 1.164 2.279 2.124 - 1TET H4 29 0.870 2.228 1.786 - 1TET H5 30 0.806 2.166 1.948 - 1TET H6 31 0.965 2.112 1.876 - 1TET H7 32 1.070 2.309 1.711 - 1TET H8 33 1.310 2.298 1.653 - 1TET H9 34 1.346 2.476 2.216 - 1TET H10 35 1.513 2.459 2.407 - 1TET H11 36 1.680 2.288 2.413 - 1TET H12 37 1.535 2.135 2.044 - 1TET H13 38 1.807 2.129 2.299 - 1TET H14 39 1.730 2.081 2.015 - 1TET H15 40 1.589 1.934 2.216 - 1TET H16 41 1.599 2.009 2.370 - 1TET H17 42 1.732 1.898 2.313 - 1TET H18 43 1.594 2.472 1.961 - 1TET H19 44 1.819 2.474 1.888 - 2TET C23 45 1.919 2.023 2.083 - 2TET O3 46 1.988 2.008 2.185 - 2TET C24 47 1.977 1.996 1.954 - 2TET C25 48 1.905 2.008 1.834 - 2TET C26 49 1.963 2.000 1.708 - 2TET C27 50 2.099 1.978 1.698 - 2TET C28 51 2.164 1.965 1.565 - 2TET C29 52 2.294 2.009 1.526 - 2TET C30 53 2.344 1.979 1.395 - 2TET C31 54 2.269 1.908 1.303 - 2TET O4 55 2.318 1.891 1.175 - 2TET C32 56 2.226 1.835 1.078 - 2TET C33 57 2.144 1.866 1.345 - 2TET C34 58 2.088 1.892 1.476 - 2TET C35 59 2.389 2.075 1.615 - 2TET C36 60 2.512 2.018 1.645 - 2TET C37 61 2.584 2.067 1.749 - 2TET C38 62 2.550 2.183 1.817 - 2TET C39 63 2.439 2.255 1.777 - 2TET C40 64 2.359 2.192 1.682 - 2TET C41 65 2.398 2.385 1.846 - 2TET N2 66 2.286 2.360 1.932 - 2TET C42 67 2.363 2.501 1.756 - 2TET C43 68 2.176 1.962 1.815 - 2TET C44 69 2.115 1.979 1.941 - 2TET H20 70 1.798 2.026 1.849 - 2TET H21 71 1.904 2.031 1.622 - 2TET H22 72 2.443 2.010 1.359 - 2TET H23 73 2.265 1.855 0.977 - 2TET H24 74 2.132 1.891 1.074 - 2TET H25 75 2.212 1.727 1.086 - 2TET H26 76 2.080 1.816 1.272 - 2TET H27 77 1.988 1.852 1.491 - 2TET H28 78 2.545 1.925 1.600 - 2TET H29 79 2.674 2.015 1.781 - 2TET H30 80 2.597 2.215 1.910 - 2TET H31 81 2.263 2.242 1.670 - 2TET H32 82 2.484 2.431 1.897 - 2TET H33 83 2.194 2.378 1.892 - 2TET H34 84 2.306 2.566 1.822 - 2TET H35 85 2.306 2.466 1.669 - 2TET H36 86 2.451 2.556 1.721 - 2TET H37 87 2.283 1.948 1.829 - 2TET H38 88 2.180 1.959 2.026 - 3TET C45 89 2.291 2.331 2.067 - 3TET O5 90 2.395 2.291 2.113 - 3TET C46 91 2.184 2.375 2.154 - 3TET C47 92 2.050 2.377 2.111 - 3TET C48 93 1.947 2.426 2.189 - 3TET C49 94 1.974 2.466 2.323 - 3TET C50 95 1.871 2.532 2.400 - 3TET C51 96 1.857 2.516 2.539 - 3TET C52 97 1.756 2.583 2.610 - 3TET C53 98 1.674 2.673 2.545 - 3TET O6 99 1.575 2.748 2.601 - 3TET C54 100 1.557 2.748 2.745 - 3TET C55 101 1.694 2.688 2.409 - 3TET C56 102 1.783 2.617 2.339 - 3TET C57 103 1.939 2.422 2.624 - 3TET C58 104 1.981 2.451 2.759 - 3TET C59 105 2.045 2.358 2.837 - 3TET C60 106 2.062 2.227 2.790 - 3TET C61 107 2.014 2.187 2.663 - 3TET C62 108 1.960 2.291 2.576 - 3TET C63 109 2.028 2.043 2.623 - 3TET N3 110 2.126 2.033 2.521 - 3TET C64 111 1.892 1.981 2.578 - 3TET C65 112 2.105 2.462 2.364 - 3TET C66 113 2.210 2.415 2.282 - 3TET H39 114 2.022 2.355 2.008 - 3TET H40 115 1.842 2.425 2.160 - 3TET H41 116 1.741 2.568 2.716 - 3TET H42 117 1.462 2.794 2.772 - 3TET H43 118 1.630 2.819 2.783 - 3TET H44 119 1.563 2.652 2.797 - 3TET H45 120 1.627 2.755 2.355 - 3TET H46 121 1.794 2.646 2.235 - 3TET H47 122 1.963 2.549 2.803 - 3TET H48 123 2.066 2.381 2.941 - 3TET H49 124 2.095 2.150 2.859 - 3TET H50 125 1.930 2.257 2.477 - 3TET H51 126 2.058 1.977 2.706 - 3TET H52 127 2.101 2.056 2.425 - 3TET H53 128 1.907 1.876 2.550 - 3TET H54 129 1.872 2.026 2.481 - 3TET H55 130 1.809 1.993 2.649 - 3TET H56 131 2.135 2.480 2.467 - 3TET H57 132 2.312 2.411 2.319 - 4TET C67 133 2.237 1.951 2.538 - 4TET O7 134 2.255 1.902 2.652 - 4TET C68 135 2.310 1.912 2.422 - 4TET C69 136 2.330 2.000 2.316 - 4TET C70 137 2.394 1.967 2.200 - 4TET C71 138 2.451 1.841 2.186 - 4TET C72 139 2.530 1.812 2.064 - 4TET C73 140 2.670 1.810 2.058 - 4TET C74 141 2.730 1.760 1.943 - 4TET C75 142 2.659 1.728 1.828 - 4TET O8 143 2.713 1.687 1.709 - 4TET C76 144 2.853 1.650 1.707 - 4TET C77 145 2.520 1.739 1.828 - 4TET C78 146 2.461 1.784 1.947 - 4TET C79 147 2.757 1.849 2.176 - 4TET C80 148 2.871 1.774 2.208 - 4TET C81 149 2.952 1.814 2.319 - 4TET C82 150 2.918 1.922 2.403 - 4TET C83 151 2.809 1.999 2.367 - 4TET C84 152 2.728 1.961 2.257 - 4TET C85 153 2.779 2.120 2.457 - 4TET N4 154 2.650 2.181 2.423 - 4TET C86 155 2.883 2.224 2.430 - 4TET C87 156 2.447 1.751 2.294 - 4TET C88 157 2.369 1.784 2.407 - 4TET H58 158 2.303 2.105 2.319 - 4TET H59 159 2.404 2.032 2.114 - 4TET H60 160 2.838 1.753 1.938 - 4TET H61 161 2.871 1.576 1.786 - 4TET H62 162 2.915 1.739 1.715 - 4TET H63 163 2.875 1.614 1.606 - 4TET H64 164 2.455 1.717 1.744 - 4TET H65 165 2.353 1.784 1.962 - 4TET H66 166 2.907 1.690 2.149 - 4TET H67 167 3.041 1.755 2.335 - 4TET H68 168 2.980 1.935 2.491 - 4TET H69 169 2.643 2.026 2.235 - 4TET H70 170 2.786 2.096 2.564 - 4TET H71 171 2.615 2.166 2.329 - 4TET H72 172 2.984 2.181 2.437 - 4TET H73 173 2.877 2.298 2.510 - 4TET H74 174 2.854 2.271 2.335 - 4TET H75 175 2.491 1.653 2.284 - 4TET H76 176 2.350 1.718 2.492 - 5CAP C89 177 2.071 2.354 1.475 - 5CAP O9 178 1.955 2.307 1.542 - 5CAP H77 179 2.055 2.457 1.442 - 5CAP H78 180 2.088 2.294 1.386 - 5CAP H79 181 2.161 2.351 1.538 - 6CAP C90 182 2.576 2.342 2.863 - 6CAP C91 183 2.496 2.311 2.735 - 6CAP C92 184 2.418 2.440 2.699 - 6CAP C93 185 2.387 2.206 2.764 - 6CAP O10 186 2.591 2.257 2.642 - 6CAP C94 187 2.557 2.233 2.511 - 6CAP O11 188 2.463 2.276 2.453 - 6CAP H80 189 2.511 2.378 2.945 - 6CAP H81 190 2.638 2.429 2.840 - 6CAP H82 191 2.634 2.259 2.906 - 6CAP H83 192 2.485 2.525 2.688 - 6CAP H84 193 2.355 2.469 2.783 - 6CAP H85 194 2.351 2.430 2.613 - 6CAP H86 195 2.326 2.237 2.849 - 6CAP H87 196 2.313 2.184 2.686 - 6CAP H88 197 2.437 2.113 2.791 - 4.31168 4.31168 4.31168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26600.0 - 197 - 1TET C1 1 1.587 2.215 1.533 - 1TET O1 2 1.709 2.232 1.518 - 1TET C2 3 1.510 2.322 1.602 - 1TET C3 4 1.375 2.315 1.619 - 1TET C4 5 1.304 2.417 1.693 - 1TET C5 6 1.375 2.528 1.742 - 1TET C6 7 1.301 2.636 1.802 - 1TET C7 8 1.324 2.672 1.938 - 1TET C8 9 1.246 2.776 1.997 - 1TET C9 10 1.146 2.840 1.930 - 1TET O2 11 1.079 2.933 2.011 - 1TET C10 12 0.981 3.015 1.949 - 1TET C11 13 1.110 2.805 1.803 - 1TET C12 14 1.191 2.702 1.742 - 1TET C13 15 1.438 2.609 2.018 - 1TET C14 16 1.520 2.692 2.095 - 1TET C15 17 1.622 2.631 2.172 - 1TET C16 18 1.640 2.490 2.171 - 1TET C17 19 1.552 2.407 2.095 - 1TET C18 20 1.449 2.469 2.022 - 1TET C19 21 1.581 2.259 2.082 - 1TET N1 22 1.691 2.241 1.986 - 1TET C20 23 1.460 2.169 2.033 - 1TET C21 24 1.513 2.537 1.717 - 1TET C22 25 1.578 2.438 1.647 - 1TET H1 26 1.320 2.229 1.584 - 1TET H2 27 1.197 2.416 1.715 - 1TET H3 28 1.272 2.805 2.098 - 1TET H4 29 1.021 3.062 1.859 - 1TET H5 30 0.958 3.095 2.022 - 1TET H6 31 0.892 2.955 1.932 - 1TET H7 32 1.030 2.855 1.749 - 1TET H8 33 1.168 2.685 1.637 - 1TET H9 34 1.513 2.801 2.097 - 1TET H10 35 1.690 2.701 2.218 - 1TET H11 36 1.735 2.451 2.208 - 1TET H12 37 1.390 2.410 1.952 - 1TET H13 38 1.607 2.231 2.184 - 1TET H14 39 1.701 2.311 1.912 - 1TET H15 40 1.438 2.186 1.927 - 1TET H16 41 1.367 2.187 2.087 - 1TET H17 42 1.487 2.065 2.047 - 1TET H18 43 1.571 2.623 1.746 - 1TET H19 44 1.684 2.456 1.630 - 2TET C23 45 1.781 2.132 1.983 - 2TET O3 46 1.788 2.057 2.080 - 2TET C24 47 1.879 2.104 1.870 - 2TET C25 48 1.904 2.196 1.766 - 2TET C26 49 1.989 2.166 1.662 - 2TET C27 50 2.055 2.042 1.662 - 2TET C28 51 2.126 1.995 1.538 - 2TET C29 52 2.243 1.918 1.543 - 2TET C30 53 2.307 1.873 1.424 - 2TET C31 54 2.246 1.888 1.299 - 2TET O4 55 2.292 1.837 1.180 - 2TET C32 56 2.324 1.691 1.183 - 2TET C33 57 2.130 1.968 1.295 - 2TET C34 58 2.072 2.020 1.412 - 2TET C35 59 2.323 1.887 1.663 - 2TET C36 60 2.342 1.751 1.694 - 2TET C37 61 2.400 1.714 1.814 - 2TET C38 62 2.453 1.806 1.900 - 2TET C39 63 2.437 1.944 1.872 - 2TET C40 64 2.363 1.984 1.761 - 2TET C41 65 2.487 2.044 1.983 - 2TET N2 66 2.366 2.078 2.064 - 2TET C42 67 2.549 2.169 1.917 - 2TET C43 68 2.041 1.950 1.771 - 2TET C44 69 1.952 1.983 1.874 - 2TET H20 70 1.847 2.289 1.761 - 2TET H21 71 2.003 2.230 1.574 - 2TET H22 72 2.402 1.821 1.434 - 2TET H23 73 2.244 1.640 1.239 - 2TET H24 74 2.415 1.663 1.236 - 2TET H25 75 2.324 1.649 1.082 - 2TET H26 76 2.086 1.994 1.199 - 2TET H27 77 1.974 2.063 1.394 - 2TET H28 78 2.305 1.679 1.624 - 2TET H29 79 2.409 1.606 1.822 - 2TET H30 80 2.496 1.776 1.995 - 2TET H31 81 2.344 2.090 1.741 - 2TET H32 82 2.566 2.002 2.045 - 2TET H33 83 2.276 2.044 2.032 - 2TET H34 84 2.625 2.134 1.847 - 2TET H35 85 2.601 2.234 1.988 - 2TET H36 86 2.475 2.241 1.879 - 2TET H37 87 2.094 1.856 1.765 - 2TET H38 88 1.932 1.914 1.955 - 3TET C45 89 2.369 2.140 2.185 - 3TET O5 90 2.481 2.169 2.222 - 3TET C46 91 2.246 2.155 2.261 - 3TET C47 92 2.129 2.091 2.226 - 3TET C48 93 2.013 2.091 2.305 - 3TET C49 94 2.010 2.153 2.430 - 3TET C50 95 1.885 2.163 2.504 - 3TET C51 96 1.874 2.115 2.634 - 3TET C52 97 1.746 2.128 2.696 - 3TET C53 98 1.634 2.194 2.638 - 3TET O6 99 1.508 2.207 2.698 - 3TET C54 100 1.511 2.213 2.845 - 3TET C55 101 1.651 2.240 2.509 - 3TET C56 102 1.772 2.229 2.445 - 3TET C57 103 1.981 2.044 2.708 - 3TET C58 104 2.022 2.081 2.836 - 3TET C59 105 2.108 1.999 2.907 - 3TET C60 106 2.157 1.880 2.852 - 3TET C61 107 2.116 1.836 2.734 - 3TET C62 108 2.036 1.923 2.652 - 3TET C63 109 2.168 1.701 2.687 - 3TET N3 110 2.262 1.726 2.586 - 3TET C64 111 2.050 1.612 2.642 - 3TET C65 112 2.129 2.219 2.469 - 3TET C66 113 2.242 2.217 2.388 - 3TET H39 114 2.123 2.037 2.133 - 3TET H40 115 1.922 2.041 2.276 - 3TET H41 116 1.734 2.083 2.794 - 3TET H42 117 1.530 2.118 2.893 - 3TET H43 118 1.414 2.248 2.882 - 3TET H44 119 1.584 2.288 2.881 - 3TET H45 120 1.570 2.282 2.449 - 3TET H46 121 1.786 2.270 2.346 - 3TET H47 122 1.991 2.174 2.882 - 3TET H48 123 2.137 2.023 3.009 - 3TET H49 124 2.218 1.817 2.917 - 3TET H50 125 2.001 1.884 2.557 - 3TET H51 126 2.206 1.649 2.776 - 3TET H52 127 2.286 1.822 2.560 - 3TET H53 128 2.008 1.648 2.547 - 3TET H54 129 1.971 1.603 2.716 - 3TET H55 130 2.079 1.509 2.620 - 3TET H56 131 2.124 2.279 2.560 - 3TET H57 132 2.331 2.263 2.430 - 4TET C67 133 2.358 1.635 2.545 - 4TET O7 134 2.352 1.519 2.585 - 4TET C68 135 2.462 1.680 2.446 - 4TET C69 136 2.463 1.817 2.402 - 4TET C70 137 2.565 1.858 2.314 - 4TET C71 138 2.668 1.771 2.277 - 4TET C72 139 2.776 1.818 2.194 - 4TET C73 140 2.846 1.940 2.219 - 4TET C74 141 2.942 1.976 2.126 - 4TET C75 142 2.970 1.902 2.011 - 4TET O8 143 3.062 1.953 1.921 - 4TET C76 144 3.124 1.872 1.822 - 4TET C77 145 2.891 1.791 1.976 - 4TET C78 146 2.799 1.748 2.073 - 4TET C79 147 2.826 2.027 2.333 - 4TET C80 148 2.842 1.988 2.465 - 4TET C81 149 2.827 2.071 2.575 - 4TET C82 150 2.800 2.206 2.550 - 4TET C83 151 2.779 2.257 2.420 - 4TET C84 152 2.799 2.166 2.313 - 4TET C85 153 2.738 2.403 2.392 - 4TET N4 154 2.615 2.399 2.314 - 4TET C86 155 2.834 2.485 2.308 - 4TET C87 156 2.669 1.645 2.328 - 4TET C88 157 2.568 1.594 2.408 - 4TET H58 158 2.395 1.891 2.445 - 4TET H59 159 2.581 1.959 2.277 - 4TET H60 160 3.004 2.063 2.146 - 4TET H61 161 3.167 1.781 1.866 - 4TET H62 162 3.196 1.932 1.765 - 4TET H63 163 3.057 1.836 1.744 - 4TET H64 164 2.906 1.742 1.881 - 4TET H65 165 2.759 1.650 2.046 - 4TET H66 166 2.866 1.882 2.471 - 4TET H67 167 2.843 2.042 2.677 - 4TET H68 168 2.800 2.279 2.631 - 4TET H69 169 2.788 2.199 2.211 - 4TET H70 170 2.717 2.453 2.486 - 4TET H71 171 2.585 2.310 2.276 - 4TET H72 172 2.931 2.491 2.357 - 4TET H73 173 2.792 2.585 2.287 - 4TET H74 174 2.868 2.432 2.219 - 4TET H75 175 2.755 1.584 2.305 - 4TET H76 176 2.570 1.493 2.448 - 5CAP C89 177 1.620 1.986 1.478 - 5CAP O9 178 1.530 2.097 1.516 - 5CAP H77 179 1.665 1.983 1.378 - 5CAP H78 180 1.561 1.894 1.476 - 5CAP H79 181 1.702 1.974 1.548 - 6CAP C90 182 2.312 2.604 2.511 - 6CAP C91 183 2.429 2.683 2.448 - 6CAP C92 184 2.481 2.771 2.556 - 6CAP C93 185 2.374 2.785 2.339 - 6CAP O10 186 2.540 2.597 2.409 - 6CAP C94 187 2.516 2.492 2.329 - 6CAP O11 188 2.425 2.476 2.249 - 6CAP H80 189 2.351 2.539 2.590 - 6CAP H81 190 2.263 2.537 2.440 - 6CAP H82 191 2.238 2.670 2.556 - 6CAP H83 192 2.522 2.714 2.640 - 6CAP H84 193 2.402 2.836 2.596 - 6CAP H85 194 2.556 2.844 2.522 - 6CAP H86 195 2.453 2.841 2.288 - 6CAP H87 196 2.305 2.735 2.270 - 6CAP H88 197 2.315 2.861 2.392 - 4.31305 4.31305 4.31305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 27600.0 - 197 - 1TET C1 1 1.988 2.534 1.894 - 1TET O1 2 2.075 2.456 1.846 - 1TET C2 3 1.842 2.510 1.873 - 1TET C3 4 1.803 2.436 1.764 - 1TET C4 5 1.673 2.400 1.741 - 1TET C5 6 1.573 2.447 1.822 - 1TET C6 7 1.432 2.404 1.791 - 1TET C7 8 1.345 2.358 1.892 - 1TET C8 9 1.212 2.322 1.853 - 1TET C9 10 1.164 2.329 1.721 - 1TET O2 11 1.044 2.277 1.685 - 1TET C10 12 0.932 2.328 1.753 - 1TET C11 13 1.256 2.364 1.626 - 1TET C12 14 1.388 2.406 1.662 - 1TET C13 15 1.387 2.338 2.031 - 1TET C14 16 1.330 2.413 2.133 - 1TET C15 17 1.379 2.400 2.264 - 1TET C16 18 1.479 2.303 2.294 - 1TET C17 19 1.535 2.224 2.193 - 1TET C18 20 1.488 2.240 2.062 - 1TET C19 21 1.633 2.118 2.227 - 1TET N1 22 1.735 2.110 2.131 - 1TET C20 23 1.549 1.986 2.235 - 1TET C21 24 1.602 2.524 1.932 - 1TET C22 25 1.737 2.555 1.958 - 1TET H1 26 1.878 2.402 1.692 - 1TET H2 27 1.656 2.335 1.656 - 1TET H3 28 1.152 2.280 1.933 - 1TET H4 29 0.855 2.250 1.744 - 1TET H5 30 0.897 2.417 1.700 - 1TET H6 31 0.946 2.347 1.861 - 1TET H7 32 1.226 2.351 1.522 - 1TET H8 33 1.447 2.424 1.573 - 1TET H9 34 1.259 2.492 2.111 - 1TET H10 35 1.335 2.453 2.348 - 1TET H11 36 1.504 2.284 2.398 - 1TET H12 37 1.523 2.177 1.980 - 1TET H13 38 1.679 2.132 2.325 - 1TET H14 39 1.713 2.142 2.037 - 1TET H15 40 1.614 1.901 2.257 - 1TET H16 41 1.506 1.961 2.138 - 1TET H17 42 1.476 1.989 2.317 - 1TET H18 43 1.526 2.557 2.002 - 1TET H19 44 1.764 2.613 2.046 - 2TET C23 45 1.853 2.032 2.138 - 2TET O3 46 1.885 1.961 2.235 - 2TET C24 47 1.934 2.019 2.013 - 2TET C25 48 1.903 2.100 1.901 - 2TET C26 49 1.969 2.083 1.779 - 2TET C27 50 2.076 1.993 1.768 - 2TET C28 51 2.141 1.982 1.628 - 2TET C29 52 2.278 1.972 1.610 - 2TET C30 53 2.326 1.933 1.488 - 2TET C31 54 2.241 1.914 1.379 - 2TET O4 55 2.288 1.880 1.258 - 2TET C32 56 2.425 1.839 1.233 - 2TET C33 57 2.100 1.932 1.396 - 2TET C34 58 2.052 1.970 1.523 - 2TET C35 59 2.374 2.010 1.718 - 2TET C36 60 2.484 1.930 1.755 - 2TET C37 61 2.567 1.975 1.853 - 2TET C38 62 2.545 2.096 1.917 - 2TET C39 63 2.440 2.174 1.884 - 2TET C40 64 2.358 2.136 1.777 - 2TET C41 65 2.413 2.291 1.969 - 2TET N2 66 2.285 2.274 2.036 - 2TET C42 67 2.423 2.421 1.890 - 2TET C43 68 2.106 1.915 1.878 - 2TET C44 69 2.041 1.927 2.003 - 2TET H20 70 1.823 2.173 1.901 - 2TET H21 71 1.935 2.142 1.695 - 2TET H22 72 2.433 1.928 1.471 - 2TET H23 73 2.491 1.918 1.269 - 2TET H24 74 2.431 1.829 1.124 - 2TET H25 75 2.461 1.744 1.272 - 2TET H26 76 2.032 1.917 1.313 - 2TET H27 77 1.946 1.984 1.536 - 2TET H28 78 2.485 1.832 1.708 - 2TET H29 79 2.643 1.907 1.888 - 2TET H30 80 2.616 2.120 1.996 - 2TET H31 81 2.269 2.196 1.758 - 2TET H32 82 2.487 2.294 2.051 - 2TET H33 83 2.202 2.295 1.980 - 2TET H34 84 2.522 2.422 1.843 - 2TET H35 85 2.400 2.505 1.955 - 2TET H36 86 2.342 2.420 1.818 - 2TET H37 87 2.176 1.836 1.854 - 2TET H38 88 2.071 1.859 2.081 - 3TET C45 89 2.271 2.271 2.175 - 3TET O5 90 2.365 2.250 2.242 - 3TET C46 91 2.145 2.288 2.238 - 3TET C47 92 2.027 2.317 2.167 - 3TET C48 93 1.909 2.359 2.231 - 3TET C49 94 1.904 2.378 2.371 - 3TET C50 95 1.783 2.426 2.439 - 3TET C51 96 1.730 2.374 2.565 - 3TET C52 97 1.621 2.441 2.623 - 3TET C53 98 1.551 2.550 2.560 - 3TET O6 99 1.440 2.613 2.611 - 3TET C54 100 1.375 2.556 2.725 - 3TET C55 101 1.605 2.596 2.439 - 3TET C56 102 1.717 2.532 2.377 - 3TET C57 103 1.791 2.268 2.652 - 3TET C58 104 1.812 2.289 2.792 - 3TET C59 105 1.869 2.185 2.863 - 3TET C60 106 1.909 2.060 2.810 - 3TET C61 107 1.892 2.045 2.675 - 3TET C62 108 1.839 2.147 2.594 - 3TET C63 109 1.928 1.912 2.614 - 3TET N3 110 2.016 1.934 2.503 - 3TET C64 111 1.805 1.839 2.557 - 3TET C65 112 2.027 2.356 2.443 - 3TET C66 113 2.135 2.303 2.380 - 3TET H39 114 2.030 2.306 2.060 - 3TET H40 115 1.818 2.368 2.173 - 3TET H41 116 1.584 2.398 2.715 - 3TET H42 117 1.432 2.579 2.816 - 3TET H43 118 1.359 2.448 2.714 - 3TET H44 119 1.279 2.606 2.728 - 3TET H45 120 1.561 2.681 2.389 - 3TET H46 121 1.748 2.574 2.281 - 3TET H47 122 1.774 2.380 2.836 - 3TET H48 123 1.891 2.196 2.969 - 3TET H49 124 1.949 1.988 2.881 - 3TET H50 125 1.830 2.132 2.487 - 3TET H51 126 1.974 1.850 2.693 - 3TET H52 127 1.986 1.908 2.409 - 3TET H53 128 1.725 1.834 2.632 - 3TET H54 129 1.822 1.734 2.534 - 3TET H55 130 1.765 1.883 2.465 - 3TET H56 131 2.026 2.369 2.551 - 3TET H57 132 2.220 2.286 2.446 - 4TET C67 133 2.155 1.944 2.523 - 4TET O7 134 2.199 1.966 2.636 - 4TET C68 135 2.247 1.901 2.417 - 4TET C69 136 2.241 1.939 2.283 - 4TET C70 137 2.337 1.898 2.188 - 4TET C71 138 2.437 1.804 2.231 - 4TET C72 139 2.536 1.748 2.138 - 4TET C73 140 2.671 1.765 2.157 - 4TET C74 141 2.758 1.707 2.062 - 4TET C75 142 2.716 1.641 1.950 - 4TET O8 143 2.812 1.603 1.862 - 4TET C76 144 2.776 1.579 1.723 - 4TET C77 145 2.579 1.631 1.932 - 4TET C78 146 2.489 1.686 2.023 - 4TET C79 147 2.730 1.843 2.269 - 4TET C80 148 2.838 1.789 2.345 - 4TET C81 149 2.874 1.856 2.458 - 4TET C82 150 2.819 1.985 2.493 - 4TET C83 151 2.719 2.043 2.404 - 4TET C84 152 2.678 1.968 2.294 - 4TET C85 153 2.669 2.180 2.430 - 4TET N4 154 2.774 2.274 2.473 - 4TET C86 155 2.553 2.172 2.525 - 4TET C87 156 2.446 1.768 2.371 - 4TET C88 157 2.352 1.819 2.455 - 4TET H58 158 2.164 2.007 2.242 - 4TET H59 159 2.329 1.929 2.085 - 4TET H60 160 2.864 1.725 2.070 - 4TET H61 161 2.867 1.569 1.661 - 4TET H62 162 2.724 1.670 1.689 - 4TET H63 163 2.713 1.490 1.711 - 4TET H64 164 2.541 1.581 1.842 - 4TET H65 165 2.381 1.677 2.016 - 4TET H66 166 2.887 1.700 2.306 - 4TET H67 167 2.957 1.820 2.517 - 4TET H68 168 2.854 2.038 2.579 - 4TET H69 169 2.601 2.008 2.228 - 4TET H70 170 2.633 2.218 2.333 - 4TET H71 171 2.822 2.267 2.562 - 4TET H72 172 2.467 2.114 2.490 - 4TET H73 173 2.519 2.274 2.545 - 4TET H74 174 2.587 2.125 2.617 - 4TET H75 175 2.520 1.698 2.408 - 4TET H76 176 2.374 1.787 2.557 - 5CAP C89 177 2.168 2.654 2.010 - 5CAP O9 178 2.025 2.626 1.992 - 5CAP H77 179 2.181 2.730 2.087 - 5CAP H78 180 2.211 2.698 1.919 - 5CAP H79 181 2.219 2.562 2.042 - 6CAP C90 182 2.851 2.443 2.027 - 6CAP C91 183 2.883 2.481 2.175 - 6CAP C92 184 2.833 2.623 2.200 - 6CAP C93 185 3.033 2.486 2.196 - 6CAP O10 186 2.813 2.381 2.261 - 6CAP C94 187 2.832 2.367 2.392 - 6CAP O11 188 2.904 2.439 2.457 - 6CAP H80 189 2.908 2.356 1.995 - 6CAP H81 190 2.878 2.522 1.956 - 6CAP H82 191 2.746 2.420 2.011 - 6CAP H83 192 2.851 2.646 2.305 - 6CAP H84 193 2.726 2.630 2.174 - 6CAP H85 194 2.890 2.690 2.135 - 6CAP H86 195 3.077 2.549 2.119 - 6CAP H87 196 3.052 2.528 2.295 - 6CAP H88 197 3.080 2.387 2.185 - 4.32655 4.32655 4.32655 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 27800.0 - 197 - 1TET C1 1 1.917 2.328 1.678 - 1TET O1 2 2.011 2.361 1.748 - 1TET C2 3 1.780 2.342 1.730 - 1TET C3 4 1.667 2.287 1.662 - 1TET C4 5 1.544 2.300 1.723 - 1TET C5 6 1.528 2.374 1.849 - 1TET C6 7 1.391 2.393 1.914 - 1TET C7 8 1.362 2.380 2.053 - 1TET C8 9 1.230 2.406 2.095 - 1TET C9 10 1.127 2.425 2.013 - 1TET O2 11 1.007 2.440 2.067 - 1TET C10 12 0.897 2.412 1.983 - 1TET C11 13 1.155 2.430 1.871 - 1TET C12 14 1.284 2.423 1.826 - 1TET C13 15 1.457 2.326 2.155 - 1TET C14 16 1.467 2.388 2.280 - 1TET C15 17 1.550 2.328 2.377 - 1TET C16 18 1.617 2.208 2.352 - 1TET C17 19 1.613 2.152 2.224 - 1TET C18 20 1.535 2.209 2.126 - 1TET C19 21 1.696 2.027 2.199 - 1TET N1 22 1.795 2.049 2.095 - 1TET C20 23 1.603 1.914 2.155 - 1TET C21 24 1.634 2.426 1.912 - 1TET C22 25 1.762 2.403 1.855 - 1TET H1 26 1.667 2.246 1.561 - 1TET H2 27 1.466 2.254 1.664 - 1TET H3 28 1.202 2.407 2.200 - 1TET H4 29 0.881 2.481 1.899 - 1TET H5 30 0.812 2.423 2.050 - 1TET H6 31 0.895 2.311 1.938 - 1TET H7 32 1.072 2.442 1.802 - 1TET H8 33 1.299 2.415 1.719 - 1TET H9 34 1.411 2.478 2.302 - 1TET H10 35 1.552 2.377 2.475 - 1TET H11 36 1.683 2.163 2.427 - 1TET H12 37 1.524 2.156 2.031 - 1TET H13 38 1.743 1.993 2.291 - 1TET H14 39 1.757 2.067 2.002 - 1TET H15 40 1.544 1.933 2.065 - 1TET H16 41 1.533 1.875 2.230 - 1TET H17 42 1.671 1.830 2.135 - 1TET H18 43 1.622 2.474 2.009 - 1TET H19 44 1.849 2.437 1.912 - 2TET C23 45 1.924 2.010 2.096 - 2TET O3 46 1.973 1.976 2.201 - 2TET C24 47 2.002 1.988 1.968 - 2TET C25 48 1.940 2.023 1.846 - 2TET C26 49 2.002 2.004 1.719 - 2TET C27 50 2.127 1.941 1.707 - 2TET C28 51 2.204 1.914 1.578 - 2TET C29 52 2.341 1.948 1.561 - 2TET C30 53 2.408 1.922 1.444 - 2TET C31 54 2.333 1.861 1.339 - 2TET O4 55 2.408 1.825 1.229 - 2TET C32 56 2.348 1.819 1.098 - 2TET C33 57 2.202 1.835 1.346 - 2TET C34 58 2.134 1.861 1.466 - 2TET C35 59 2.412 2.020 1.667 - 2TET C36 60 2.538 1.981 1.707 - 2TET C37 61 2.615 2.058 1.801 - 2TET C38 62 2.565 2.177 1.847 - 2TET C39 63 2.434 2.219 1.810 - 2TET C40 64 2.357 2.138 1.725 - 2TET C41 65 2.384 2.344 1.871 - 2TET N2 66 2.270 2.324 1.950 - 2TET C42 67 2.350 2.455 1.766 - 2TET C43 68 2.184 1.898 1.834 - 2TET C44 69 2.126 1.917 1.961 - 2TET H20 70 1.838 2.059 1.840 - 2TET H21 71 1.949 2.031 1.628 - 2TET H22 72 2.514 1.939 1.435 - 2TET H23 73 2.430 1.838 1.028 - 2TET H24 74 2.276 1.899 1.081 - 2TET H25 75 2.296 1.724 1.087 - 2TET H26 76 2.157 1.795 1.256 - 2TET H27 77 2.030 1.831 1.475 - 2TET H28 78 2.585 1.897 1.657 - 2TET H29 79 2.721 2.039 1.815 - 2TET H30 80 2.623 2.245 1.909 - 2TET H31 81 2.258 2.171 1.697 - 2TET H32 82 2.464 2.394 1.928 - 2TET H33 83 2.180 2.358 1.916 - 2TET H34 84 2.256 2.427 1.719 - 2TET H35 85 2.431 2.458 1.693 - 2TET H36 86 2.332 2.551 1.814 - 2TET H37 87 2.277 1.842 1.827 - 2TET H38 88 2.178 1.882 2.049 - 3TET C45 89 2.284 2.317 2.088 - 3TET O5 90 2.390 2.280 2.140 - 3TET C46 91 2.169 2.356 2.170 - 3TET C47 92 2.039 2.322 2.130 - 3TET C48 93 1.924 2.374 2.197 - 3TET C49 94 1.950 2.458 2.309 - 3TET C50 95 1.837 2.527 2.368 - 3TET C51 96 1.816 2.514 2.508 - 3TET C52 97 1.714 2.599 2.569 - 3TET C53 98 1.630 2.683 2.487 - 3TET O6 99 1.533 2.761 2.539 - 3TET C54 100 1.457 2.706 2.645 - 3TET C55 101 1.649 2.684 2.345 - 3TET C56 102 1.751 2.604 2.288 - 3TET C57 103 1.897 2.431 2.598 - 3TET C58 104 1.957 2.482 2.711 - 3TET C59 105 2.039 2.406 2.788 - 3TET C60 106 2.068 2.273 2.760 - 3TET C61 107 2.000 2.221 2.648 - 3TET C62 108 1.916 2.299 2.569 - 3TET C63 109 2.014 2.072 2.635 - 3TET N3 110 2.117 2.049 2.538 - 3TET C64 111 1.885 2.010 2.594 - 3TET C65 112 2.077 2.478 2.358 - 3TET C66 113 2.191 2.421 2.292 - 3TET H39 114 2.024 2.275 2.034 - 3TET H40 115 1.821 2.358 2.170 - 3TET H41 116 1.698 2.590 2.676 - 3TET H42 117 1.418 2.607 2.616 - 3TET H43 118 1.372 2.774 2.657 - 3TET H44 119 1.530 2.685 2.723 - 3TET H45 120 1.591 2.745 2.278 - 3TET H46 121 1.778 2.615 2.183 - 3TET H47 122 1.940 2.588 2.726 - 3TET H48 123 2.077 2.458 2.876 - 3TET H49 124 2.125 2.210 2.827 - 3TET H50 125 1.866 2.261 2.481 - 3TET H51 126 2.041 2.033 2.735 - 3TET H52 127 2.145 2.125 2.474 - 3TET H53 128 1.886 1.901 2.598 - 3TET H54 129 1.860 2.031 2.489 - 3TET H55 130 1.798 2.046 2.650 - 3TET H56 131 2.091 2.537 2.447 - 3TET H57 132 2.292 2.445 2.323 - 4TET C67 133 2.191 1.929 2.521 - 4TET O7 134 2.161 1.842 2.608 - 4TET C68 135 2.288 1.905 2.412 - 4TET C69 136 2.297 1.993 2.301 - 4TET C70 137 2.387 1.963 2.197 - 4TET C71 138 2.469 1.848 2.204 - 4TET C72 139 2.567 1.823 2.101 - 4TET C73 140 2.698 1.871 2.103 - 4TET C74 141 2.789 1.832 1.997 - 4TET C75 142 2.745 1.751 1.889 - 4TET O8 143 2.839 1.722 1.792 - 4TET C76 144 2.793 1.624 1.695 - 4TET C77 145 2.611 1.706 1.891 - 4TET C78 146 2.526 1.738 1.995 - 4TET C79 147 2.749 1.954 2.214 - 4TET C80 148 2.857 1.920 2.291 - 4TET C81 149 2.901 2.006 2.388 - 4TET C82 150 2.846 2.130 2.405 - 4TET C83 151 2.738 2.174 2.322 - 4TET C84 152 2.697 2.086 2.227 - 4TET C85 153 2.683 2.312 2.335 - 4TET N4 154 2.546 2.300 2.375 - 4TET C86 155 2.702 2.392 2.206 - 4TET C87 156 2.458 1.765 2.318 - 4TET C88 157 2.375 1.794 2.421 - 4TET H58 158 2.231 2.079 2.292 - 4TET H59 159 2.394 2.032 2.114 - 4TET H60 160 2.892 1.868 1.992 - 4TET H61 161 2.781 1.527 1.745 - 4TET H62 162 2.864 1.610 1.613 - 4TET H63 163 2.698 1.656 1.651 - 4TET H64 164 2.577 1.629 1.822 - 4TET H65 165 2.427 1.697 2.013 - 4TET H66 166 2.897 1.820 2.292 - 4TET H67 167 2.980 1.973 2.454 - 4TET H68 168 2.887 2.197 2.480 - 4TET H69 169 2.609 2.105 2.167 - 4TET H70 170 2.735 2.372 2.410 - 4TET H71 171 2.478 2.284 2.300 - 4TET H72 172 2.808 2.394 2.181 - 4TET H73 173 2.662 2.493 2.220 - 4TET H74 174 2.638 2.354 2.126 - 4TET H75 175 2.525 1.680 2.331 - 4TET H76 176 2.378 1.729 2.507 - 5CAP C89 177 2.059 2.264 1.485 - 5CAP O9 178 1.932 2.272 1.553 - 5CAP H77 179 2.127 2.342 1.519 - 5CAP H78 180 2.038 2.262 1.378 - 5CAP H79 181 2.110 2.172 1.515 - 6CAP C90 182 2.719 2.144 2.763 - 6CAP C91 183 2.577 2.164 2.708 - 6CAP C92 184 2.485 2.249 2.801 - 6CAP C93 185 2.509 2.022 2.682 - 6CAP O10 186 2.603 2.236 2.591 - 6CAP C94 187 2.511 2.248 2.496 - 6CAP O11 188 2.390 2.231 2.510 - 6CAP H80 189 2.778 2.235 2.745 - 6CAP H81 190 2.763 2.063 2.706 - 6CAP H82 191 2.719 2.112 2.867 - 6CAP H83 192 2.399 2.285 2.745 - 6CAP H84 193 2.533 2.335 2.849 - 6CAP H85 194 2.455 2.182 2.883 - 6CAP H86 195 2.521 1.955 2.769 - 6CAP H87 196 2.404 2.025 2.654 - 6CAP H88 197 2.560 1.973 2.599 - 4.34842 4.34842 4.34842 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28000.0 - 197 - 1TET C1 1 1.938 2.349 1.716 - 1TET O1 2 2.027 2.394 1.793 - 1TET C2 3 1.796 2.348 1.761 - 1TET C3 4 1.700 2.274 1.689 - 1TET C4 5 1.567 2.266 1.728 - 1TET C5 6 1.534 2.330 1.847 - 1TET C6 7 1.389 2.323 1.881 - 1TET C7 8 1.339 2.299 2.012 - 1TET C8 9 1.201 2.308 2.031 - 1TET C9 10 1.107 2.343 1.938 - 1TET O2 11 0.975 2.367 1.971 - 1TET C10 12 0.902 2.480 1.916 - 1TET C11 13 1.157 2.362 1.811 - 1TET C12 14 1.295 2.361 1.783 - 1TET C13 15 1.428 2.261 2.125 - 1TET C14 16 1.440 2.337 2.245 - 1TET C15 17 1.533 2.312 2.343 - 1TET C16 18 1.610 2.198 2.331 - 1TET C17 19 1.610 2.113 2.220 - 1TET C18 20 1.516 2.154 2.115 - 1TET C19 21 1.684 1.984 2.207 - 1TET N1 22 1.772 1.990 2.096 - 1TET C20 23 1.598 1.856 2.187 - 1TET C21 24 1.622 2.415 1.913 - 1TET C22 25 1.751 2.421 1.874 - 1TET H1 26 1.740 2.233 1.597 - 1TET H2 27 1.495 2.214 1.669 - 1TET H3 28 1.172 2.291 2.135 - 1TET H4 29 0.859 2.538 1.999 - 1TET H5 30 0.824 2.456 1.844 - 1TET H6 31 0.972 2.550 1.873 - 1TET H7 32 1.096 2.399 1.729 - 1TET H8 33 1.319 2.380 1.679 - 1TET H9 34 1.370 2.420 2.248 - 1TET H10 35 1.540 2.386 2.422 - 1TET H11 36 1.677 2.183 2.414 - 1TET H12 37 1.524 2.093 2.026 - 1TET H13 38 1.747 1.976 2.296 - 1TET H14 39 1.736 1.963 2.003 - 1TET H15 40 1.662 1.770 2.161 - 1TET H16 41 1.530 1.877 2.105 - 1TET H17 42 1.538 1.823 2.272 - 1TET H18 43 1.598 2.473 2.001 - 1TET H19 44 1.818 2.487 1.927 - 2TET C23 45 1.905 2.005 2.095 - 2TET O3 46 1.973 2.016 2.203 - 2TET C24 47 1.980 1.991 1.967 - 2TET C25 48 1.913 2.016 1.843 - 2TET C26 49 1.987 2.011 1.720 - 2TET C27 50 2.127 1.965 1.722 - 2TET C28 51 2.200 1.937 1.593 - 2TET C29 52 2.330 1.983 1.556 - 2TET C30 53 2.377 1.943 1.430 - 2TET C31 54 2.308 1.860 1.343 - 2TET O4 55 2.370 1.829 1.221 - 2TET C32 56 2.297 1.755 1.120 - 2TET C33 57 2.181 1.816 1.377 - 2TET C34 58 2.128 1.854 1.504 - 2TET C35 59 2.418 2.054 1.650 - 2TET C36 60 2.547 2.007 1.666 - 2TET C37 61 2.629 2.071 1.763 - 2TET C38 62 2.583 2.177 1.839 - 2TET C39 63 2.458 2.227 1.821 - 2TET C40 64 2.372 2.162 1.730 - 2TET C41 65 2.407 2.359 1.894 - 2TET N2 66 2.288 2.336 1.971 - 2TET C42 67 2.380 2.470 1.796 - 2TET C43 68 2.188 1.938 1.846 - 2TET C44 69 2.115 1.958 1.964 - 2TET H20 70 1.808 2.044 1.836 - 2TET H21 71 1.934 2.034 1.629 - 2TET H22 72 2.475 1.976 1.398 - 2TET H23 73 2.218 1.821 1.086 - 2TET H24 74 2.256 1.659 1.155 - 2TET H25 75 2.358 1.722 1.035 - 2TET H26 76 2.129 1.745 1.314 - 2TET H27 77 2.031 1.816 1.533 - 2TET H28 78 2.584 1.924 1.609 - 2TET H29 79 2.727 2.034 1.789 - 2TET H30 80 2.656 2.221 1.906 - 2TET H31 81 2.274 2.207 1.720 - 2TET H32 82 2.489 2.394 1.956 - 2TET H33 83 2.196 2.335 1.927 - 2TET H34 84 2.471 2.523 1.764 - 2TET H35 85 2.315 2.546 1.841 - 2TET H36 86 2.327 2.439 1.706 - 2TET H37 87 2.291 1.905 1.839 - 2TET H38 88 2.167 1.929 2.054 - 3TET C45 89 2.290 2.346 2.108 - 3TET O5 90 2.398 2.334 2.169 - 3TET C46 91 2.174 2.375 2.182 - 3TET C47 92 2.042 2.356 2.131 - 3TET C48 93 1.920 2.403 2.192 - 3TET C49 94 1.939 2.477 2.312 - 3TET C50 95 1.818 2.534 2.374 - 3TET C51 96 1.798 2.533 2.517 - 3TET C52 97 1.682 2.595 2.566 - 3TET C53 98 1.587 2.657 2.483 - 3TET O6 99 1.475 2.724 2.529 - 3TET C54 100 1.471 2.737 2.673 - 3TET C55 101 1.608 2.654 2.350 - 3TET C56 102 1.722 2.601 2.294 - 3TET C57 103 1.879 2.456 2.609 - 3TET C58 104 1.946 2.519 2.718 - 3TET C59 105 2.033 2.442 2.797 - 3TET C60 106 2.056 2.304 2.772 - 3TET C61 107 1.982 2.239 2.669 - 3TET C62 108 1.895 2.318 2.593 - 3TET C63 109 2.015 2.092 2.637 - 3TET N3 110 2.132 2.084 2.553 - 3TET C64 111 1.902 2.025 2.565 - 3TET C65 112 2.069 2.488 2.363 - 3TET C66 113 2.183 2.431 2.307 - 3TET H39 114 2.025 2.302 2.038 - 3TET H40 115 1.821 2.390 2.150 - 3TET H41 116 1.669 2.582 2.673 - 3TET H42 117 1.382 2.801 2.687 - 3TET H43 118 1.563 2.781 2.713 - 3TET H44 119 1.457 2.640 2.724 - 3TET H45 120 1.533 2.707 2.292 - 3TET H46 121 1.751 2.617 2.191 - 3TET H47 122 1.940 2.628 2.728 - 3TET H48 123 2.081 2.492 2.882 - 3TET H49 124 2.132 2.259 2.835 - 3TET H50 125 1.841 2.267 2.515 - 3TET H51 126 2.043 2.047 2.733 - 3TET H52 127 2.172 2.168 2.511 - 3TET H53 128 1.807 2.036 2.618 - 3TET H54 129 1.920 1.917 2.566 - 3TET H55 130 1.890 2.059 2.462 - 3TET H56 131 2.089 2.542 2.456 - 3TET H57 132 2.279 2.447 2.354 - 4TET C67 133 2.196 1.963 2.531 - 4TET O7 134 2.160 1.865 2.597 - 4TET C68 135 2.283 1.939 2.416 - 4TET C69 136 2.302 2.030 2.313 - 4TET C70 137 2.390 2.002 2.213 - 4TET C71 138 2.463 1.885 2.209 - 4TET C72 139 2.555 1.846 2.096 - 4TET C73 140 2.696 1.869 2.093 - 4TET C74 141 2.774 1.817 1.994 - 4TET C75 142 2.714 1.753 1.883 - 4TET O8 143 2.794 1.719 1.770 - 4TET C76 144 2.732 1.658 1.656 - 4TET C77 145 2.574 1.732 1.882 - 4TET C78 146 2.493 1.778 1.988 - 4TET C79 147 2.767 1.940 2.205 - 4TET C80 148 2.856 1.887 2.297 - 4TET C81 149 2.897 1.963 2.404 - 4TET C82 150 2.858 2.101 2.418 - 4TET C83 151 2.768 2.156 2.330 - 4TET C84 152 2.723 2.073 2.226 - 4TET C85 153 2.716 2.294 2.342 - 4TET N4 154 2.581 2.302 2.385 - 4TET C86 155 2.726 2.380 2.211 - 4TET C87 156 2.450 1.790 2.314 - 4TET C88 157 2.359 1.813 2.417 - 4TET H58 158 2.237 2.118 2.308 - 4TET H59 159 2.404 2.069 2.129 - 4TET H60 160 2.882 1.821 2.006 - 4TET H61 161 2.645 1.714 1.619 - 4TET H62 162 2.690 1.558 1.671 - 4TET H63 163 2.802 1.647 1.572 - 4TET H64 164 2.527 1.674 1.803 - 4TET H65 165 2.385 1.764 1.988 - 4TET H66 166 2.890 1.784 2.293 - 4TET H67 167 2.956 1.916 2.482 - 4TET H68 168 2.892 2.154 2.506 - 4TET H69 169 2.649 2.115 2.159 - 4TET H70 170 2.776 2.347 2.416 - 4TET H71 171 2.503 2.302 2.318 - 4TET H72 172 2.702 2.484 2.234 - 4TET H73 173 2.661 2.338 2.133 - 4TET H74 174 2.831 2.387 2.181 - 4TET H75 175 2.514 1.704 2.301 - 4TET H76 176 2.329 1.747 2.498 - 5CAP C89 177 2.088 2.308 1.525 - 5CAP O9 178 1.955 2.309 1.582 - 5CAP H77 179 2.081 2.331 1.418 - 5CAP H78 180 2.142 2.212 1.525 - 5CAP H79 181 2.151 2.390 1.560 - 6CAP C90 182 2.750 2.145 2.777 - 6CAP C91 183 2.613 2.140 2.703 - 6CAP C92 184 2.502 2.169 2.808 - 6CAP C93 185 2.596 2.000 2.646 - 6CAP O10 186 2.635 2.240 2.602 - 6CAP C94 187 2.541 2.260 2.508 - 6CAP O11 188 2.418 2.266 2.518 - 6CAP H80 189 2.780 2.248 2.801 - 6CAP H81 190 2.831 2.094 2.723 - 6CAP H82 191 2.739 2.097 2.874 - 6CAP H83 192 2.514 2.265 2.859 - 6CAP H84 193 2.507 2.090 2.883 - 6CAP H85 194 2.402 2.168 2.765 - 6CAP H86 195 2.693 1.951 2.635 - 6CAP H87 196 2.529 1.933 2.700 - 6CAP H88 197 2.561 2.009 2.542 - 4.31973 4.31973 4.31973 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28600.0 - 197 - 1TET C1 1 1.935 2.390 1.674 - 1TET O1 2 2.030 2.435 1.734 - 1TET C2 3 1.802 2.396 1.742 - 1TET C3 4 1.691 2.342 1.673 - 1TET C4 5 1.563 2.340 1.732 - 1TET C5 6 1.546 2.395 1.863 - 1TET C6 7 1.408 2.393 1.919 - 1TET C7 8 1.376 2.344 2.047 - 1TET C8 9 1.242 2.357 2.092 - 1TET C9 10 1.140 2.409 2.010 - 1TET O2 11 1.013 2.402 2.053 - 1TET C10 12 0.901 2.474 1.983 - 1TET C11 13 1.178 2.464 1.887 - 1TET C12 14 1.305 2.454 1.841 - 1TET C13 15 1.472 2.286 2.139 - 1TET C14 16 1.488 2.336 2.272 - 1TET C15 17 1.566 2.262 2.361 - 1TET C16 18 1.628 2.146 2.326 - 1TET C17 19 1.616 2.093 2.196 - 1TET C18 20 1.531 2.162 2.107 - 1TET C19 21 1.677 1.954 2.162 - 1TET N1 22 1.782 1.979 2.064 - 1TET C20 23 1.571 1.851 2.103 - 1TET C21 24 1.657 2.438 1.936 - 1TET C22 25 1.783 2.446 1.876 - 1TET H1 26 1.698 2.310 1.570 - 1TET H2 27 1.490 2.298 1.664 - 1TET H3 28 1.216 2.318 2.190 - 1TET H4 29 0.931 2.579 1.972 - 1TET H5 30 0.809 2.469 2.041 - 1TET H6 31 0.883 2.429 1.885 - 1TET H7 32 1.105 2.508 1.821 - 1TET H8 33 1.326 2.504 1.748 - 1TET H9 34 1.434 2.426 2.303 - 1TET H10 35 1.585 2.312 2.456 - 1TET H11 36 1.688 2.095 2.401 - 1TET H12 37 1.515 2.121 2.007 - 1TET H13 38 1.712 1.904 2.252 - 1TET H14 39 1.752 1.981 1.967 - 1TET H15 40 1.488 1.842 2.173 - 1TET H16 41 1.615 1.756 2.070 - 1TET H17 42 1.523 1.898 2.018 - 1TET H18 43 1.638 2.484 2.032 - 1TET H19 44 1.867 2.474 1.938 - 2TET C23 45 1.917 1.991 2.093 - 2TET O3 46 1.954 1.977 2.208 - 2TET C24 47 2.006 1.991 1.971 - 2TET C25 48 1.952 2.047 1.854 - 2TET C26 49 2.009 2.028 1.729 - 2TET C27 50 2.132 1.958 1.722 - 2TET C28 51 2.186 1.936 1.581 - 2TET C29 52 2.322 1.968 1.560 - 2TET C30 53 2.374 1.940 1.432 - 2TET C31 54 2.299 1.892 1.327 - 2TET O4 55 2.367 1.862 1.212 - 2TET C32 56 2.279 1.824 1.103 - 2TET C33 57 2.158 1.856 1.354 - 2TET C34 58 2.111 1.877 1.481 - 2TET C35 59 2.413 2.029 1.660 - 2TET C36 60 2.546 1.975 1.684 - 2TET C37 61 2.630 2.042 1.773 - 2TET C38 62 2.585 2.153 1.844 - 2TET C39 63 2.459 2.207 1.820 - 2TET C40 64 2.376 2.141 1.732 - 2TET C41 65 2.416 2.339 1.887 - 2TET N2 66 2.300 2.318 1.977 - 2TET C42 67 2.371 2.439 1.784 - 2TET C43 68 2.181 1.904 1.834 - 2TET C44 69 2.125 1.917 1.963 - 2TET H20 70 1.858 2.101 1.852 - 2TET H21 71 1.963 2.072 1.640 - 2TET H22 72 2.479 1.966 1.417 - 2TET H23 73 2.339 1.830 1.011 - 2TET H24 74 2.189 1.887 1.101 - 2TET H25 75 2.260 1.718 1.118 - 2TET H26 76 2.093 1.815 1.278 - 2TET H27 77 2.011 1.841 1.500 - 2TET H28 78 2.574 1.881 1.636 - 2TET H29 79 2.728 1.998 1.791 - 2TET H30 80 2.647 2.192 1.924 - 2TET H31 81 2.279 2.187 1.711 - 2TET H32 82 2.498 2.384 1.943 - 2TET H33 83 2.211 2.356 1.943 - 2TET H34 84 2.445 2.452 1.704 - 2TET H35 85 2.357 2.533 1.839 - 2TET H36 86 2.280 2.408 1.730 - 2TET H37 87 2.272 1.845 1.844 - 2TET H38 88 2.162 1.865 2.051 - 3TET C45 89 2.307 2.306 2.116 - 3TET O5 90 2.417 2.308 2.169 - 3TET C46 91 2.187 2.350 2.195 - 3TET C47 92 2.052 2.334 2.144 - 3TET C48 93 1.939 2.379 2.212 - 3TET C49 94 1.955 2.438 2.340 - 3TET C50 95 1.834 2.489 2.419 - 3TET C51 96 1.809 2.452 2.553 - 3TET C52 97 1.699 2.503 2.615 - 3TET C53 98 1.618 2.601 2.555 - 3TET O6 99 1.511 2.653 2.628 - 3TET C54 100 1.427 2.749 2.570 - 3TET C55 101 1.644 2.637 2.420 - 3TET C56 102 1.750 2.578 2.355 - 3TET C57 103 1.889 2.355 2.632 - 3TET C58 104 1.945 2.398 2.756 - 3TET C59 105 2.020 2.311 2.833 - 3TET C60 106 2.034 2.174 2.795 - 3TET C61 107 1.979 2.131 2.672 - 3TET C62 108 1.907 2.221 2.591 - 3TET C63 109 2.003 1.988 2.629 - 3TET N3 110 2.108 1.993 2.528 - 3TET C64 111 1.875 1.916 2.581 - 3TET C65 112 2.084 2.446 2.391 - 3TET C66 113 2.198 2.399 2.324 - 3TET H39 114 2.048 2.294 2.043 - 3TET H40 115 1.841 2.361 2.167 - 3TET H41 116 1.674 2.465 2.715 - 3TET H42 117 1.389 2.714 2.474 - 3TET H43 118 1.480 2.844 2.565 - 3TET H44 119 1.337 2.766 2.632 - 3TET H45 120 1.587 2.710 2.362 - 3TET H46 121 1.769 2.608 2.253 - 3TET H47 122 1.936 2.500 2.791 - 3TET H48 123 2.072 2.337 2.924 - 3TET H49 124 2.085 2.097 2.853 - 3TET H50 125 1.876 2.193 2.491 - 3TET H51 126 2.037 1.928 2.713 - 3TET H52 127 2.082 2.022 2.434 - 3TET H53 128 1.847 1.959 2.485 - 3TET H54 129 1.794 1.925 2.654 - 3TET H55 130 1.905 1.814 2.553 - 3TET H56 131 2.094 2.482 2.493 - 3TET H57 132 2.300 2.401 2.360 - 4TET C67 133 2.236 1.940 2.548 - 4TET O7 134 2.274 1.905 2.657 - 4TET C68 135 2.330 1.924 2.436 - 4TET C69 136 2.317 1.988 2.312 - 4TET C70 137 2.401 1.958 2.207 - 4TET C71 138 2.503 1.865 2.219 - 4TET C72 139 2.578 1.825 2.097 - 4TET C73 140 2.725 1.833 2.082 - 4TET C74 141 2.788 1.771 1.978 - 4TET C75 142 2.721 1.700 1.880 - 4TET O8 143 2.788 1.654 1.771 - 4TET C76 144 2.732 1.553 1.684 - 4TET C77 145 2.583 1.688 1.897 - 4TET C78 146 2.508 1.752 1.998 - 4TET C79 147 2.802 1.906 2.181 - 4TET C80 148 2.919 1.860 2.237 - 4TET C81 149 2.984 1.935 2.338 - 4TET C82 150 2.935 2.064 2.372 - 4TET C83 151 2.828 2.117 2.298 - 4TET C84 152 2.754 2.033 2.209 - 4TET C85 153 2.781 2.254 2.322 - 4TET N4 154 2.651 2.256 2.384 - 4TET C86 155 2.775 2.339 2.197 - 4TET C87 156 2.520 1.804 2.340 - 4TET C88 157 2.433 1.830 2.446 - 4TET H58 158 2.237 2.059 2.298 - 4TET H59 159 2.390 2.004 2.110 - 4TET H60 160 2.894 1.793 1.968 - 4TET H61 161 2.815 1.512 1.627 - 4TET H62 162 2.658 1.596 1.616 - 4TET H63 163 2.687 1.471 1.741 - 4TET H64 164 2.527 1.639 1.818 - 4TET H65 165 2.400 1.740 2.007 - 4TET H66 166 2.959 1.762 2.211 - 4TET H67 167 3.074 1.894 2.385 - 4TET H68 168 2.995 2.127 2.440 - 4TET H69 169 2.661 2.073 2.169 - 4TET H70 170 2.861 2.303 2.379 - 4TET H71 171 2.572 2.248 2.320 - 4TET H72 172 2.686 2.315 2.139 - 4TET H73 173 2.858 2.323 2.129 - 4TET H74 174 2.764 2.444 2.224 - 4TET H75 175 2.604 1.737 2.356 - 4TET H76 176 2.440 1.772 2.537 - 5CAP C89 177 2.063 2.335 1.477 - 5CAP O9 178 1.936 2.336 1.546 - 5CAP H77 179 2.106 2.435 1.465 - 5CAP H78 180 2.046 2.294 1.377 - 5CAP H79 181 2.136 2.270 1.528 - 6CAP C90 182 2.471 2.222 2.762 - 6CAP C91 183 2.460 2.354 2.682 - 6CAP C92 184 2.538 2.467 2.746 - 6CAP C93 185 2.318 2.405 2.677 - 6CAP O10 186 2.497 2.330 2.549 - 6CAP C94 187 2.625 2.286 2.520 - 6CAP O11 188 2.723 2.284 2.593 - 6CAP H80 189 2.387 2.224 2.832 - 6CAP H81 190 2.568 2.205 2.810 - 6CAP H82 191 2.453 2.137 2.696 - 6CAP H83 192 2.538 2.559 2.688 - 6CAP H84 193 2.640 2.432 2.764 - 6CAP H85 194 2.488 2.478 2.842 - 6CAP H86 195 2.257 2.324 2.634 - 6CAP H87 196 2.278 2.443 2.772 - 6CAP H88 197 2.308 2.482 2.600 - 4.32765 4.32765 4.32765 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28800.0 - 197 - 1TET C1 1 1.922 2.388 1.711 - 1TET O1 2 2.013 2.424 1.785 - 1TET C2 3 1.782 2.383 1.767 - 1TET C3 4 1.678 2.319 1.698 - 1TET C4 5 1.544 2.324 1.749 - 1TET C5 6 1.511 2.397 1.864 - 1TET C6 7 1.368 2.408 1.909 - 1TET C7 8 1.329 2.387 2.042 - 1TET C8 9 1.194 2.412 2.067 - 1TET C9 10 1.095 2.445 1.968 - 1TET O2 11 0.965 2.442 2.006 - 1TET C10 12 0.863 2.485 1.911 - 1TET C11 13 1.147 2.457 1.839 - 1TET C12 14 1.282 2.448 1.812 - 1TET C13 15 1.410 2.336 2.150 - 1TET C14 16 1.396 2.390 2.280 - 1TET C15 17 1.472 2.341 2.383 - 1TET C16 18 1.575 2.251 2.362 - 1TET C17 19 1.595 2.190 2.239 - 1TET C18 20 1.513 2.234 2.135 - 1TET C19 21 1.706 2.082 2.233 - 1TET N1 22 1.794 2.099 2.116 - 1TET C20 23 1.637 1.941 2.224 - 1TET C21 24 1.612 2.469 1.928 - 1TET C22 25 1.742 2.458 1.885 - 1TET H1 26 1.697 2.265 1.607 - 1TET H2 27 1.470 2.267 1.693 - 1TET H3 28 1.144 2.406 2.163 - 1TET H4 29 0.887 2.577 1.858 - 1TET H5 30 0.769 2.514 1.962 - 1TET H6 31 0.829 2.402 1.850 - 1TET H7 32 1.086 2.481 1.753 - 1TET H8 33 1.314 2.463 1.709 - 1TET H9 34 1.318 2.465 2.297 - 1TET H10 35 1.462 2.382 2.484 - 1TET H11 36 1.636 2.213 2.443 - 1TET H12 37 1.524 2.190 2.037 - 1TET H13 38 1.761 2.089 2.326 - 1TET H14 39 1.746 2.110 2.027 - 1TET H15 40 1.555 1.920 2.294 - 1TET H16 41 1.716 1.870 2.248 - 1TET H17 42 1.603 1.919 2.122 - 1TET H18 43 1.599 2.529 2.018 - 1TET H19 44 1.814 2.517 1.941 - 2TET C23 45 1.907 2.026 2.107 - 2TET O3 46 1.955 1.981 2.210 - 2TET C24 47 1.971 2.006 1.974 - 2TET C25 48 1.919 2.056 1.850 - 2TET C26 49 1.971 2.028 1.724 - 2TET C27 50 2.086 1.949 1.724 - 2TET C28 51 2.148 1.920 1.592 - 2TET C29 52 2.279 1.944 1.563 - 2TET C30 53 2.334 1.922 1.435 - 2TET C31 54 2.248 1.882 1.334 - 2TET O4 55 2.310 1.877 1.215 - 2TET C32 56 2.259 1.776 1.123 - 2TET C33 57 2.110 1.856 1.361 - 2TET C34 58 2.064 1.867 1.492 - 2TET C35 59 2.379 2.000 1.661 - 2TET C36 60 2.495 1.930 1.680 - 2TET C37 61 2.595 1.975 1.771 - 2TET C38 62 2.574 2.091 1.841 - 2TET C39 63 2.461 2.169 1.814 - 2TET C40 64 2.359 2.124 1.723 - 2TET C41 65 2.438 2.297 1.890 - 2TET N2 66 2.328 2.278 1.979 - 2TET C42 67 2.409 2.412 1.789 - 2TET C43 68 2.146 1.898 1.840 - 2TET C44 69 2.089 1.925 1.965 - 2TET H20 70 1.825 2.110 1.851 - 2TET H21 71 1.924 2.079 1.640 - 2TET H22 72 2.437 1.944 1.411 - 2TET H23 73 2.337 1.761 1.047 - 2TET H24 74 2.174 1.817 1.067 - 2TET H25 75 2.231 1.681 1.171 - 2TET H26 76 2.045 1.828 1.278 - 2TET H27 77 1.961 1.842 1.516 - 2TET H28 78 2.508 1.835 1.632 - 2TET H29 79 2.684 1.912 1.781 - 2TET H30 80 2.651 2.125 1.911 - 2TET H31 81 2.267 2.180 1.708 - 2TET H32 82 2.528 2.323 1.946 - 2TET H33 83 2.236 2.297 1.941 - 2TET H34 84 2.396 2.507 1.841 - 2TET H35 85 2.314 2.391 1.740 - 2TET H36 86 2.493 2.415 1.719 - 2TET H37 87 2.237 1.840 1.833 - 2TET H38 88 2.136 1.888 2.055 - 3TET C45 89 2.326 2.256 2.118 - 3TET O5 90 2.437 2.245 2.179 - 3TET C46 91 2.207 2.292 2.195 - 3TET C47 92 2.080 2.314 2.131 - 3TET C48 93 1.974 2.366 2.204 - 3TET C49 94 1.975 2.392 2.344 - 3TET C50 95 1.864 2.456 2.416 - 3TET C51 96 1.821 2.419 2.546 - 3TET C52 97 1.712 2.495 2.601 - 3TET C53 98 1.652 2.603 2.535 - 3TET O6 99 1.553 2.677 2.597 - 3TET C54 100 1.466 2.756 2.519 - 3TET C55 101 1.692 2.634 2.401 - 3TET C56 102 1.790 2.554 2.348 - 3TET C57 103 1.875 2.304 2.630 - 3TET C58 104 1.889 2.322 2.771 - 3TET C59 105 1.950 2.225 2.850 - 3TET C60 106 1.995 2.103 2.785 - 3TET C61 107 1.964 2.079 2.653 - 3TET C62 108 1.911 2.182 2.573 - 3TET C63 109 1.995 1.947 2.593 - 3TET N3 110 2.096 1.958 2.489 - 3TET C64 111 1.875 1.875 2.534 - 3TET C65 112 2.098 2.369 2.407 - 3TET C66 113 2.210 2.317 2.338 - 3TET H39 114 2.068 2.315 2.023 - 3TET H40 115 1.884 2.385 2.146 - 3TET H41 116 1.674 2.476 2.701 - 3TET H42 117 1.516 2.840 2.470 - 3TET H43 118 1.393 2.797 2.589 - 3TET H44 119 1.419 2.697 2.439 - 3TET H45 120 1.652 2.713 2.338 - 3TET H46 121 1.821 2.587 2.249 - 3TET H47 122 1.854 2.410 2.826 - 3TET H48 123 1.971 2.227 2.956 - 3TET H49 124 2.038 2.027 2.849 - 3TET H50 125 1.901 2.167 2.466 - 3TET H51 126 2.032 1.883 2.675 - 3TET H52 127 2.072 1.961 2.390 - 3TET H53 128 1.782 1.879 2.592 - 3TET H54 129 1.903 1.770 2.528 - 3TET H55 130 1.864 1.910 2.430 - 3TET H56 131 2.112 2.381 2.515 - 3TET H57 132 2.306 2.303 2.388 - 4TET C67 133 2.231 1.933 2.517 - 4TET O7 134 2.268 1.911 2.632 - 4TET C68 135 2.327 1.919 2.404 - 4TET C69 136 2.292 1.945 2.270 - 4TET C70 137 2.380 1.915 2.164 - 4TET C71 138 2.506 1.858 2.189 - 4TET C72 139 2.598 1.809 2.082 - 4TET C73 140 2.736 1.844 2.077 - 4TET C74 141 2.815 1.775 1.976 - 4TET C75 142 2.766 1.684 1.888 - 4TET O8 143 2.834 1.624 1.785 - 4TET C76 144 2.928 1.706 1.712 - 4TET C77 145 2.633 1.648 1.905 - 4TET C78 146 2.549 1.710 1.994 - 4TET C79 147 2.806 1.934 2.165 - 4TET C80 148 2.935 1.900 2.217 - 4TET C81 149 3.010 1.989 2.291 - 4TET C82 150 2.967 2.119 2.315 - 4TET C83 151 2.834 2.157 2.270 - 4TET C84 152 2.760 2.065 2.193 - 4TET C85 153 2.779 2.289 2.314 - 4TET N4 154 2.644 2.288 2.379 - 4TET C86 155 2.777 2.381 2.191 - 4TET C87 156 2.543 1.844 2.321 - 4TET C88 157 2.453 1.869 2.429 - 4TET H58 158 2.192 1.978 2.242 - 4TET H59 159 2.360 1.940 2.061 - 4TET H60 160 2.919 1.803 1.963 - 4TET H61 161 2.889 1.802 1.677 - 4TET H62 162 2.955 1.651 1.622 - 4TET H63 163 3.020 1.724 1.769 - 4TET H64 164 2.581 1.572 1.848 - 4TET H65 165 2.442 1.692 1.998 - 4TET H66 166 2.968 1.799 2.194 - 4TET H67 167 3.111 1.966 2.325 - 4TET H68 168 3.026 2.188 2.373 - 4TET H69 169 2.660 2.092 2.159 - 4TET H70 170 2.853 2.331 2.383 - 4TET H71 171 2.560 2.282 2.323 - 4TET H72 172 2.698 2.352 2.121 - 4TET H73 173 2.871 2.390 2.138 - 4TET H74 174 2.763 2.483 2.230 - 4TET H75 175 2.636 1.792 2.345 - 4TET H76 176 2.489 1.836 2.526 - 5CAP C89 177 2.065 2.353 1.520 - 5CAP O9 178 1.934 2.349 1.580 - 5CAP H77 179 2.090 2.455 1.487 - 5CAP H78 180 2.058 2.288 1.433 - 5CAP H79 181 2.137 2.318 1.594 - 6CAP C90 182 2.536 2.207 2.790 - 6CAP C91 183 2.475 2.316 2.700 - 6CAP C92 184 2.513 2.452 2.757 - 6CAP C93 185 2.325 2.295 2.699 - 6CAP O10 186 2.512 2.305 2.564 - 6CAP C94 187 2.635 2.319 2.516 - 6CAP O11 188 2.730 2.352 2.584 - 6CAP H80 189 2.497 2.215 2.893 - 6CAP H81 190 2.645 2.221 2.791 - 6CAP H82 191 2.507 2.112 2.746 - 6CAP H83 192 2.621 2.460 2.769 - 6CAP H84 193 2.475 2.472 2.857 - 6CAP H85 194 2.481 2.533 2.690 - 6CAP H86 195 2.299 2.207 2.638 - 6CAP H87 196 2.288 2.275 2.801 - 6CAP H88 197 2.271 2.381 2.661 - 4.32837 4.32837 4.32837 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 29400.0 - 197 - 1TET C1 1 1.944 2.404 1.735 - 1TET O1 2 2.028 2.430 1.825 - 1TET C2 3 1.803 2.387 1.767 - 1TET C3 4 1.717 2.320 1.676 - 1TET C4 5 1.581 2.304 1.705 - 1TET C5 6 1.526 2.357 1.821 - 1TET C6 7 1.382 2.341 1.848 - 1TET C7 8 1.321 2.321 1.971 - 1TET C8 9 1.182 2.322 1.984 - 1TET C9 10 1.096 2.346 1.872 - 1TET O2 11 0.963 2.344 1.868 - 1TET C10 12 0.903 2.319 1.993 - 1TET C11 13 1.159 2.367 1.752 - 1TET C12 14 1.294 2.364 1.735 - 1TET C13 15 1.403 2.285 2.093 - 1TET C14 16 1.374 2.345 2.210 - 1TET C15 17 1.449 2.325 2.329 - 1TET C16 18 1.560 2.240 2.322 - 1TET C17 19 1.594 2.167 2.208 - 1TET C18 20 1.511 2.189 2.098 - 1TET C19 21 1.698 2.055 2.218 - 1TET N1 22 1.785 2.073 2.108 - 1TET C20 23 1.627 1.917 2.206 - 1TET C21 24 1.610 2.426 1.914 - 1TET C22 25 1.745 2.447 1.882 - 1TET H1 26 1.761 2.282 1.584 - 1TET H2 27 1.525 2.245 1.633 - 1TET H3 28 1.142 2.305 2.083 - 1TET H4 29 0.796 2.298 1.983 - 1TET H5 30 0.910 2.399 2.067 - 1TET H6 31 0.938 2.221 2.029 - 1TET H7 32 1.097 2.385 1.665 - 1TET H8 33 1.338 2.381 1.638 - 1TET H9 34 1.292 2.416 2.224 - 1TET H10 35 1.424 2.378 2.420 - 1TET H11 36 1.616 2.226 2.414 - 1TET H12 37 1.525 2.138 2.003 - 1TET H13 38 1.745 2.061 2.316 - 1TET H14 39 1.735 2.088 2.022 - 1TET H15 40 1.606 1.900 2.100 - 1TET H16 41 1.536 1.924 2.267 - 1TET H17 42 1.687 1.833 2.241 - 1TET H18 43 1.565 2.475 2.000 - 1TET H19 44 1.802 2.502 1.957 - 2TET C23 45 1.911 2.012 2.093 - 2TET O3 46 1.962 1.961 2.192 - 2TET C24 47 1.983 2.013 1.965 - 2TET C25 48 1.924 2.070 1.857 - 2TET C26 49 1.986 2.066 1.732 - 2TET C27 50 2.106 2.005 1.722 - 2TET C28 51 2.167 1.986 1.590 - 2TET C29 52 2.308 2.002 1.561 - 2TET C30 53 2.356 1.954 1.428 - 2TET C31 54 2.274 1.890 1.340 - 2TET O4 55 2.326 1.866 1.214 - 2TET C32 56 2.247 1.833 1.098 - 2TET C33 57 2.142 1.876 1.373 - 2TET C34 58 2.094 1.919 1.491 - 2TET C35 59 2.400 2.054 1.655 - 2TET C36 60 2.521 1.987 1.684 - 2TET C37 61 2.613 2.034 1.781 - 2TET C38 62 2.585 2.150 1.855 - 2TET C39 63 2.473 2.229 1.822 - 2TET C40 64 2.381 2.178 1.719 - 2TET C41 65 2.446 2.355 1.890 - 2TET N2 66 2.321 2.346 1.974 - 2TET C42 67 2.440 2.475 1.795 - 2TET C43 68 2.165 1.931 1.829 - 2TET C44 69 2.106 1.941 1.953 - 2TET H20 70 1.830 2.124 1.871 - 2TET H21 71 1.933 2.106 1.647 - 2TET H22 72 2.459 1.975 1.402 - 2TET H23 73 2.197 1.739 1.122 - 2TET H24 74 2.304 1.810 1.007 - 2TET H25 75 2.174 1.912 1.076 - 2TET H26 76 2.074 1.833 1.301 - 2TET H27 77 1.989 1.910 1.520 - 2TET H28 78 2.547 1.902 1.621 - 2TET H29 79 2.701 1.971 1.799 - 2TET H30 80 2.645 2.177 1.940 - 2TET H31 81 2.285 2.227 1.703 - 2TET H32 82 2.532 2.366 1.957 - 2TET H33 83 2.237 2.385 1.933 - 2TET H34 84 2.450 2.565 1.856 - 2TET H35 85 2.350 2.477 1.733 - 2TET H36 86 2.520 2.473 1.721 - 2TET H37 87 2.256 1.875 1.810 - 2TET H38 88 2.153 1.891 2.037 - 3TET C45 89 2.323 2.328 2.112 - 3TET O5 90 2.436 2.319 2.164 - 3TET C46 91 2.200 2.350 2.188 - 3TET C47 92 2.077 2.328 2.124 - 3TET C48 93 1.955 2.358 2.187 - 3TET C49 94 1.953 2.414 2.314 - 3TET C50 95 1.831 2.469 2.377 - 3TET C51 96 1.792 2.460 2.515 - 3TET C52 97 1.679 2.539 2.549 - 3TET C53 98 1.604 2.615 2.466 - 3TET O6 99 1.487 2.668 2.525 - 3TET C54 100 1.397 2.748 2.440 - 3TET C55 101 1.644 2.629 2.336 - 3TET C56 102 1.755 2.557 2.294 - 3TET C57 103 1.856 2.383 2.619 - 3TET C58 104 1.883 2.435 2.739 - 3TET C59 105 1.939 2.354 2.848 - 3TET C60 106 1.969 2.221 2.825 - 3TET C61 107 1.942 2.166 2.691 - 3TET C62 108 1.883 2.252 2.594 - 3TET C63 109 1.980 2.023 2.653 - 3TET N3 110 2.087 2.028 2.561 - 3TET C64 111 1.860 1.940 2.592 - 3TET C65 112 2.074 2.429 2.385 - 3TET C66 113 2.191 2.395 2.321 - 3TET H39 114 2.087 2.292 2.022 - 3TET H40 115 1.864 2.348 2.127 - 3TET H41 116 1.637 2.528 2.649 - 3TET H42 117 1.344 2.680 2.372 - 3TET H43 118 1.449 2.822 2.379 - 3TET H44 119 1.326 2.804 2.500 - 3TET H45 120 1.585 2.688 2.267 - 3TET H46 121 1.788 2.567 2.191 - 3TET H47 122 1.863 2.538 2.770 - 3TET H48 123 1.950 2.402 2.944 - 3TET H49 124 2.022 2.160 2.896 - 3TET H50 125 1.866 2.213 2.494 - 3TET H51 126 2.020 1.978 2.744 - 3TET H52 127 2.073 2.060 2.465 - 3TET H53 128 1.885 1.834 2.578 - 3TET H54 129 1.819 1.980 2.498 - 3TET H55 130 1.780 1.944 2.666 - 3TET H56 131 2.068 2.468 2.485 - 3TET H57 132 2.284 2.406 2.377 - 4TET C67 133 2.215 1.984 2.582 - 4TET O7 134 2.261 1.953 2.693 - 4TET C68 135 2.301 1.958 2.470 - 4TET C69 136 2.266 1.996 2.337 - 4TET C70 137 2.344 1.966 2.227 - 4TET C71 138 2.458 1.880 2.247 - 4TET C72 139 2.527 1.822 2.127 - 4TET C73 140 2.668 1.831 2.105 - 4TET C74 141 2.727 1.768 1.991 - 4TET C75 142 2.644 1.699 1.899 - 4TET O8 143 2.705 1.630 1.796 - 4TET C76 144 2.634 1.596 1.675 - 4TET C77 145 2.505 1.690 1.921 - 4TET C78 146 2.447 1.753 2.034 - 4TET C79 147 2.759 1.904 2.195 - 4TET C80 148 2.863 1.839 2.267 - 4TET C81 149 2.942 1.912 2.352 - 4TET C82 150 2.915 2.053 2.372 - 4TET C83 151 2.818 2.120 2.304 - 4TET C84 152 2.739 2.042 2.219 - 4TET C85 153 2.780 2.265 2.319 - 4TET N4 154 2.649 2.282 2.378 - 4TET C86 155 2.775 2.339 2.182 - 4TET C87 156 2.495 1.846 2.373 - 4TET C88 157 2.422 1.892 2.485 - 4TET H58 158 2.178 2.057 2.315 - 4TET H59 159 2.318 1.990 2.125 - 4TET H60 160 2.834 1.770 1.969 - 4TET H61 161 2.595 1.493 1.683 - 4TET H62 162 2.711 1.595 1.597 - 4TET H63 163 2.553 1.665 1.651 - 4TET H64 164 2.438 1.630 1.859 - 4TET H65 165 2.343 1.737 2.057 - 4TET H66 166 2.869 1.731 2.267 - 4TET H67 167 3.016 1.867 2.416 - 4TET H68 168 2.970 2.100 2.454 - 4TET H69 169 2.658 2.079 2.155 - 4TET H70 170 2.861 2.301 2.385 - 4TET H71 171 2.570 2.274 2.313 - 4TET H72 172 2.694 2.302 2.118 - 4TET H73 173 2.864 2.316 2.124 - 4TET H74 174 2.754 2.445 2.197 - 4TET H75 175 2.581 1.783 2.393 - 4TET H76 176 2.449 1.853 2.582 - 5CAP C89 177 2.101 2.466 1.575 - 5CAP O9 178 1.980 2.397 1.603 - 5CAP H77 179 2.188 2.403 1.600 - 5CAP H78 180 2.108 2.564 1.623 - 5CAP H79 181 2.100 2.485 1.468 - 6CAP C90 182 2.641 2.310 2.822 - 6CAP C91 183 2.717 2.221 2.723 - 6CAP C92 184 2.644 2.089 2.698 - 6CAP C93 185 2.852 2.185 2.777 - 6CAP O10 186 2.729 2.297 2.602 - 6CAP C94 187 2.622 2.301 2.512 - 6CAP O11 188 2.514 2.343 2.532 - 6CAP H80 189 2.659 2.286 2.928 - 6CAP H81 190 2.533 2.311 2.802 - 6CAP H82 191 2.683 2.411 2.811 - 6CAP H83 192 2.539 2.103 2.671 - 6CAP H84 193 2.660 2.018 2.780 - 6CAP H85 194 2.696 2.049 2.611 - 6CAP H86 195 2.910 2.274 2.799 - 6CAP H87 196 2.846 2.124 2.868 - 6CAP H88 197 2.910 2.130 2.702 - 4.30954 4.30954 4.30954 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 29600.0 - 197 - 1TET C1 1 1.980 2.388 1.733 - 1TET O1 2 2.065 2.375 1.816 - 1TET C2 3 1.836 2.377 1.777 - 1TET C3 4 1.748 2.310 1.693 - 1TET C4 5 1.613 2.307 1.719 - 1TET C5 6 1.562 2.362 1.835 - 1TET C6 7 1.412 2.358 1.858 - 1TET C7 8 1.347 2.334 1.983 - 1TET C8 9 1.209 2.331 1.998 - 1TET C9 10 1.123 2.358 1.889 - 1TET O2 11 0.991 2.361 1.885 - 1TET C10 12 0.919 2.273 1.970 - 1TET C11 13 1.186 2.391 1.767 - 1TET C12 14 1.323 2.389 1.750 - 1TET C13 15 1.424 2.303 2.106 - 1TET C14 16 1.400 2.371 2.224 - 1TET C15 17 1.464 2.338 2.345 - 1TET C16 18 1.566 2.244 2.348 - 1TET C17 19 1.592 2.172 2.230 - 1TET C18 20 1.513 2.198 2.115 - 1TET C19 21 1.699 2.066 2.234 - 1TET N1 22 1.787 2.074 2.122 - 1TET C20 23 1.628 1.923 2.246 - 1TET C21 24 1.646 2.431 1.924 - 1TET C22 25 1.781 2.444 1.889 - 1TET H1 26 1.783 2.262 1.602 - 1TET H2 27 1.545 2.255 1.652 - 1TET H3 28 1.164 2.306 2.094 - 1TET H4 29 0.969 2.176 1.961 - 1TET H5 30 0.818 2.261 1.931 - 1TET H6 31 0.927 2.314 2.071 - 1TET H7 32 1.123 2.422 1.684 - 1TET H8 33 1.362 2.424 1.655 - 1TET H9 34 1.316 2.440 2.229 - 1TET H10 35 1.444 2.388 2.439 - 1TET H11 36 1.617 2.230 2.443 - 1TET H12 37 1.526 2.140 2.024 - 1TET H13 38 1.758 2.077 2.326 - 1TET H14 39 1.760 2.129 2.040 - 1TET H15 40 1.710 1.851 2.260 - 1TET H16 41 1.566 1.906 2.158 - 1TET H17 42 1.567 1.928 2.337 - 1TET H18 43 1.613 2.478 2.016 - 1TET H19 44 1.851 2.507 1.942 - 2TET C23 45 1.910 2.020 2.112 - 2TET O3 46 1.958 1.971 2.215 - 2TET C24 47 1.976 2.005 1.986 - 2TET C25 48 1.917 2.045 1.863 - 2TET C26 49 1.984 2.020 1.745 - 2TET C27 50 2.112 1.983 1.734 - 2TET C28 51 2.168 1.956 1.602 - 2TET C29 52 2.306 1.974 1.573 - 2TET C30 53 2.358 1.952 1.442 - 2TET C31 54 2.267 1.914 1.340 - 2TET O4 55 2.321 1.879 1.219 - 2TET C32 56 2.262 1.911 1.092 - 2TET C33 57 2.127 1.904 1.365 - 2TET C34 58 2.078 1.925 1.496 - 2TET C35 59 2.409 2.031 1.666 - 2TET C36 60 2.532 1.983 1.669 - 2TET C37 61 2.633 2.026 1.758 - 2TET C38 62 2.600 2.132 1.848 - 2TET C39 63 2.476 2.189 1.841 - 2TET C40 64 2.376 2.139 1.749 - 2TET C41 65 2.444 2.314 1.918 - 2TET N2 66 2.324 2.310 1.998 - 2TET C42 67 2.439 2.435 1.825 - 2TET C43 68 2.172 1.934 1.849 - 2TET C44 69 2.107 1.944 1.976 - 2TET H20 70 1.818 2.091 1.858 - 2TET H21 71 1.939 2.048 1.651 - 2TET H22 72 2.463 1.964 1.417 - 2TET H23 73 2.246 1.821 1.032 - 2TET H24 74 2.336 1.966 1.036 - 2TET H25 75 2.174 1.975 1.100 - 2TET H26 76 2.062 1.883 1.282 - 2TET H27 77 1.972 1.904 1.505 - 2TET H28 78 2.561 1.898 1.607 - 2TET H29 79 2.726 1.974 1.762 - 2TET H30 80 2.681 2.159 1.914 - 2TET H31 81 2.279 2.188 1.743 - 2TET H32 82 2.527 2.338 1.986 - 2TET H33 83 2.239 2.343 1.954 - 2TET H34 84 2.475 2.527 1.872 - 2TET H35 85 2.337 2.457 1.795 - 2TET H36 86 2.507 2.410 1.743 - 2TET H37 87 2.265 1.883 1.833 - 2TET H38 88 2.149 1.896 2.063 - 3TET C45 89 2.324 2.322 2.137 - 3TET O5 90 2.433 2.318 2.198 - 3TET C46 91 2.199 2.346 2.210 - 3TET C47 92 2.072 2.333 2.152 - 3TET C48 93 1.957 2.373 2.221 - 3TET C49 94 1.962 2.427 2.350 - 3TET C50 95 1.842 2.470 2.419 - 3TET C51 96 1.811 2.446 2.561 - 3TET C52 97 1.704 2.514 2.614 - 3TET C53 98 1.619 2.601 2.546 - 3TET O6 99 1.504 2.649 2.608 - 3TET C54 100 1.414 2.717 2.524 - 3TET C55 101 1.651 2.626 2.410 - 3TET C56 102 1.747 2.553 2.344 - 3TET C57 103 1.886 2.349 2.643 - 3TET C58 104 1.905 2.376 2.775 - 3TET C59 105 1.968 2.282 2.862 - 3TET C60 106 2.001 2.156 2.808 - 3TET C61 107 1.982 2.127 2.676 - 3TET C62 108 1.929 2.228 2.589 - 3TET C63 109 2.018 1.987 2.626 - 3TET N3 110 2.121 2.001 2.522 - 3TET C64 111 1.897 1.920 2.567 - 3TET C65 112 2.090 2.439 2.413 - 3TET C66 113 2.208 2.398 2.342 - 3TET H39 114 2.061 2.293 2.052 - 3TET H40 115 1.858 2.356 2.179 - 3TET H41 116 1.674 2.503 2.718 - 3TET H42 117 1.449 2.817 2.497 - 3TET H43 118 1.321 2.734 2.580 - 3TET H44 119 1.393 2.661 2.432 - 3TET H45 120 1.592 2.695 2.351 - 3TET H46 121 1.768 2.578 2.240 - 3TET H47 122 1.875 2.472 2.819 - 3TET H48 123 2.001 2.315 2.960 - 3TET H49 124 2.054 2.084 2.870 - 3TET H50 125 1.905 2.205 2.486 - 3TET H51 126 2.049 1.923 2.709 - 3TET H52 127 2.093 2.027 2.427 - 3TET H53 128 1.808 1.936 2.626 - 3TET H54 129 1.915 1.813 2.565 - 3TET H55 130 1.880 1.948 2.463 - 3TET H56 131 2.091 2.483 2.511 - 3TET H57 132 2.302 2.409 2.395 - 4TET C67 133 2.252 1.965 2.538 - 4TET O7 134 2.301 1.940 2.650 - 4TET C68 135 2.331 1.938 2.421 - 4TET C69 136 2.308 2.003 2.294 - 4TET C70 137 2.386 1.960 2.186 - 4TET C71 138 2.476 1.860 2.188 - 4TET C72 139 2.542 1.811 2.065 - 4TET C73 140 2.681 1.831 2.041 - 4TET C74 141 2.734 1.769 1.929 - 4TET C75 142 2.653 1.687 1.846 - 4TET O8 143 2.718 1.621 1.748 - 4TET C76 144 2.659 1.492 1.716 - 4TET C77 145 2.513 1.681 1.870 - 4TET C78 146 2.457 1.748 1.979 - 4TET C79 147 2.767 1.899 2.131 - 4TET C80 148 2.893 1.846 2.157 - 4TET C81 149 2.983 1.915 2.235 - 4TET C82 150 2.952 2.042 2.287 - 4TET C83 151 2.824 2.093 2.266 - 4TET C84 152 2.733 2.025 2.193 - 4TET C85 153 2.791 2.231 2.321 - 4TET N4 154 2.653 2.233 2.376 - 4TET C86 155 2.824 2.336 2.218 - 4TET C87 156 2.505 1.803 2.312 - 4TET C88 157 2.439 1.847 2.427 - 4TET H58 158 2.226 2.074 2.278 - 4TET H59 159 2.364 2.007 2.091 - 4TET H60 160 2.839 1.763 1.902 - 4TET H61 161 2.599 1.501 1.625 - 4TET H62 162 2.591 1.454 1.793 - 4TET H63 163 2.742 1.422 1.699 - 4TET H64 164 2.439 1.618 1.819 - 4TET H65 165 2.350 1.737 1.994 - 4TET H66 166 2.919 1.750 2.112 - 4TET H67 167 3.083 1.875 2.248 - 4TET H68 168 3.025 2.099 2.344 - 4TET H69 169 2.636 2.065 2.168 - 4TET H70 170 2.867 2.246 2.398 - 4TET H71 171 2.574 2.267 2.320 - 4TET H72 172 2.932 2.340 2.195 - 4TET H73 173 2.798 2.440 2.242 - 4TET H74 174 2.768 2.313 2.128 - 4TET H75 175 2.582 1.727 2.323 - 4TET H76 176 2.467 1.802 2.522 - 5CAP C89 177 2.137 2.413 1.561 - 5CAP O9 178 1.999 2.406 1.600 - 5CAP H77 179 2.184 2.317 1.583 - 5CAP H78 180 2.192 2.492 1.615 - 5CAP H79 181 2.143 2.427 1.453 - 6CAP C90 182 2.495 2.235 2.772 - 6CAP C91 183 2.490 2.358 2.686 - 6CAP C92 184 2.586 2.471 2.735 - 6CAP C93 185 2.344 2.412 2.698 - 6CAP O10 186 2.511 2.327 2.544 - 6CAP C94 187 2.627 2.263 2.507 - 6CAP O11 188 2.720 2.226 2.587 - 6CAP H80 189 2.596 2.226 2.810 - 6CAP H81 190 2.476 2.149 2.707 - 6CAP H82 191 2.419 2.237 2.852 - 6CAP H83 192 2.563 2.564 2.683 - 6CAP H84 193 2.690 2.436 2.726 - 6CAP H85 194 2.566 2.489 2.841 - 6CAP H86 195 2.319 2.435 2.802 - 6CAP H87 196 2.329 2.500 2.634 - 6CAP H88 197 2.271 2.336 2.670 - 4.33416 4.33416 4.33416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30000.0 - 197 - 1TET C1 1 1.974 2.557 1.965 - 1TET O1 2 2.068 2.510 1.901 - 1TET C2 3 1.836 2.521 1.919 - 1TET C3 4 1.818 2.432 1.817 - 1TET C4 5 1.694 2.386 1.783 - 1TET C5 6 1.580 2.430 1.852 - 1TET C6 7 1.450 2.372 1.809 - 1TET C7 8 1.360 2.328 1.907 - 1TET C8 9 1.235 2.282 1.863 - 1TET C9 10 1.197 2.279 1.731 - 1TET O2 11 1.079 2.216 1.711 - 1TET C10 12 1.004 2.262 1.597 - 1TET C11 13 1.290 2.316 1.635 - 1TET C12 14 1.414 2.359 1.669 - 1TET C13 15 1.398 2.315 2.052 - 1TET C14 16 1.349 2.397 2.155 - 1TET C15 17 1.405 2.384 2.284 - 1TET C16 18 1.494 2.283 2.315 - 1TET C17 19 1.544 2.198 2.211 - 1TET C18 20 1.497 2.218 2.082 - 1TET C19 21 1.636 2.085 2.238 - 1TET N1 22 1.733 2.082 2.130 - 1TET C20 23 1.565 1.951 2.246 - 1TET C21 24 1.593 2.526 1.953 - 1TET C22 25 1.722 2.567 1.993 - 1TET H1 26 1.903 2.401 1.756 - 1TET H2 27 1.689 2.320 1.697 - 1TET H3 28 1.164 2.249 1.938 - 1TET H4 29 0.963 2.362 1.615 - 1TET H5 30 0.916 2.198 1.589 - 1TET H6 31 1.054 2.252 1.499 - 1TET H7 32 1.264 2.304 1.531 - 1TET H8 33 1.490 2.383 1.594 - 1TET H9 34 1.272 2.474 2.142 - 1TET H10 35 1.377 2.455 2.363 - 1TET H11 36 1.540 2.268 2.413 - 1TET H12 37 1.523 2.153 1.999 - 1TET H13 38 1.680 2.094 2.338 - 1TET H14 39 1.701 2.121 2.042 - 1TET H15 40 1.641 1.876 2.272 - 1TET H16 41 1.517 1.925 2.151 - 1TET H17 42 1.486 1.951 2.321 - 1TET H18 43 1.500 2.568 1.991 - 1TET H19 44 1.722 2.645 2.069 - 2TET C23 45 1.851 2.014 2.132 - 2TET O3 46 1.891 1.962 2.232 - 2TET C24 47 1.926 2.010 2.006 - 2TET C25 48 1.900 2.101 1.895 - 2TET C26 49 1.973 2.082 1.778 - 2TET C27 50 2.077 1.991 1.770 - 2TET C28 51 2.153 1.981 1.644 - 2TET C29 52 2.293 1.982 1.637 - 2TET C30 53 2.353 1.954 1.514 - 2TET C31 54 2.287 1.923 1.397 - 2TET O4 55 2.365 1.903 1.286 - 2TET C32 56 2.317 1.837 1.169 - 2TET C33 57 2.149 1.923 1.404 - 2TET C34 58 2.086 1.941 1.526 - 2TET C35 59 2.379 2.028 1.749 - 2TET C36 60 2.499 1.958 1.774 - 2TET C37 61 2.585 1.998 1.872 - 2TET C38 62 2.561 2.114 1.945 - 2TET C39 63 2.441 2.184 1.922 - 2TET C40 64 2.346 2.140 1.834 - 2TET C41 65 2.419 2.315 1.993 - 2TET N2 66 2.290 2.319 2.065 - 2TET C42 67 2.434 2.427 1.890 - 2TET C43 68 2.109 1.909 1.880 - 2TET C44 69 2.037 1.920 1.996 - 2TET H20 70 1.816 2.169 1.900 - 2TET H21 71 1.938 2.122 1.683 - 2TET H22 72 2.461 1.966 1.503 - 2TET H23 73 2.255 1.900 1.105 - 2TET H24 74 2.267 1.744 1.200 - 2TET H25 75 2.401 1.808 1.108 - 2TET H26 76 2.090 1.895 1.316 - 2TET H27 77 1.980 1.923 1.527 - 2TET H28 78 2.525 1.868 1.719 - 2TET H29 79 2.669 1.933 1.896 - 2TET H30 80 2.627 2.151 2.023 - 2TET H31 81 2.257 2.197 1.809 - 2TET H32 82 2.492 2.335 2.072 - 2TET H33 83 2.206 2.345 2.012 - 2TET H34 84 2.354 2.414 1.817 - 2TET H35 85 2.525 2.413 1.831 - 2TET H36 86 2.442 2.528 1.931 - 2TET H37 87 2.186 1.833 1.868 - 2TET H38 88 2.061 1.854 2.080 - 3TET C45 89 2.269 2.281 2.193 - 3TET O5 90 2.365 2.246 2.260 - 3TET C46 91 2.140 2.312 2.259 - 3TET C47 92 2.025 2.321 2.181 - 3TET C48 93 1.908 2.363 2.239 - 3TET C49 94 1.901 2.383 2.383 - 3TET C50 95 1.781 2.439 2.449 - 3TET C51 96 1.742 2.414 2.584 - 3TET C52 97 1.634 2.491 2.644 - 3TET C53 98 1.568 2.594 2.568 - 3TET O6 99 1.464 2.670 2.610 - 3TET C54 100 1.416 2.647 2.750 - 3TET C55 101 1.609 2.610 2.437 - 3TET C56 102 1.713 2.535 2.379 - 3TET C57 103 1.786 2.303 2.667 - 3TET C58 104 1.800 2.313 2.806 - 3TET C59 105 1.842 2.206 2.880 - 3TET C60 106 1.889 2.087 2.819 - 3TET C61 107 1.875 2.078 2.682 - 3TET C62 108 1.827 2.186 2.609 - 3TET C63 109 1.906 1.943 2.621 - 3TET N3 110 2.008 1.950 2.516 - 3TET C64 111 1.781 1.893 2.566 - 3TET C65 112 2.018 2.373 2.457 - 3TET C66 113 2.135 2.334 2.397 - 3TET H39 114 2.031 2.294 2.076 - 3TET H40 115 1.821 2.370 2.176 - 3TET H41 116 1.597 2.469 2.743 - 3TET H42 117 1.349 2.732 2.768 - 3TET H43 118 1.500 2.655 2.821 - 3TET H44 119 1.366 2.551 2.760 - 3TET H45 120 1.569 2.691 2.378 - 3TET H46 121 1.741 2.552 2.276 - 3TET H47 122 1.784 2.400 2.869 - 3TET H48 123 1.840 2.208 2.989 - 3TET H49 124 1.914 2.000 2.878 - 3TET H50 125 1.808 2.177 2.502 - 3TET H51 126 1.935 1.874 2.701 - 3TET H52 127 1.977 1.954 2.418 - 3TET H53 128 1.791 1.794 2.520 - 3TET H54 129 1.744 1.964 2.491 - 3TET H55 130 1.707 1.887 2.646 - 3TET H56 131 2.022 2.390 2.564 - 3TET H57 132 2.224 2.331 2.459 - 4TET C67 133 2.135 1.894 2.540 - 4TET O7 134 2.162 1.861 2.653 - 4TET C68 135 2.224 1.867 2.424 - 4TET C69 136 2.220 1.937 2.304 - 4TET C70 137 2.312 1.902 2.202 - 4TET C71 138 2.407 1.801 2.218 - 4TET C72 139 2.504 1.761 2.115 - 4TET C73 140 2.645 1.767 2.134 - 4TET C74 141 2.726 1.711 2.033 - 4TET C75 142 2.671 1.644 1.920 - 4TET O8 143 2.743 1.573 1.831 - 4TET C76 144 2.879 1.620 1.806 - 4TET C77 145 2.537 1.637 1.900 - 4TET C78 146 2.454 1.693 1.999 - 4TET C79 147 2.711 1.846 2.239 - 4TET C80 148 2.805 1.795 2.325 - 4TET C81 149 2.873 1.878 2.410 - 4TET C82 150 2.839 2.012 2.426 - 4TET C83 151 2.721 2.059 2.359 - 4TET C84 152 2.670 1.981 2.255 - 4TET C85 153 2.654 2.188 2.390 - 4TET N4 154 2.757 2.283 2.432 - 4TET C86 155 2.566 2.182 2.512 - 4TET C87 156 2.405 1.728 2.339 - 4TET C88 157 2.322 1.765 2.439 - 4TET H58 158 2.146 2.016 2.291 - 4TET H59 159 2.311 1.960 2.110 - 4TET H60 160 2.833 1.713 2.050 - 4TET H61 161 2.952 1.571 1.871 - 4TET H62 162 2.892 1.726 1.829 - 4TET H63 163 2.910 1.605 1.702 - 4TET H64 164 2.490 1.600 1.809 - 4TET H65 165 2.346 1.690 1.987 - 4TET H66 166 2.828 1.689 2.315 - 4TET H67 167 2.953 1.838 2.471 - 4TET H68 168 2.888 2.069 2.504 - 4TET H69 169 2.592 2.012 2.187 - 4TET H70 170 2.594 2.224 2.307 - 4TET H71 171 2.765 2.316 2.528 - 4TET H72 172 2.623 2.146 2.597 - 4TET H73 173 2.488 2.105 2.497 - 4TET H74 174 2.519 2.275 2.543 - 4TET H75 175 2.470 1.642 2.347 - 4TET H76 176 2.325 1.707 2.531 - 5CAP C89 177 2.132 2.657 2.108 - 5CAP O9 178 1.993 2.631 2.076 - 5CAP H77 179 2.185 2.566 2.137 - 5CAP H78 180 2.131 2.726 2.194 - 5CAP H79 181 2.195 2.701 2.031 - 6CAP C90 182 2.814 2.396 1.986 - 6CAP C91 183 2.872 2.435 2.117 - 6CAP C92 184 2.848 2.586 2.130 - 6CAP C93 185 3.016 2.396 2.120 - 6CAP O10 186 2.800 2.361 2.218 - 6CAP C94 187 2.827 2.366 2.349 - 6CAP O11 188 2.903 2.447 2.409 - 6CAP H80 189 2.708 2.423 1.978 - 6CAP H81 190 2.821 2.290 1.963 - 6CAP H82 191 2.878 2.447 1.914 - 6CAP H83 192 2.923 2.645 2.076 - 6CAP H84 193 2.859 2.621 2.233 - 6CAP H85 194 2.749 2.614 2.095 - 6CAP H86 195 3.070 2.452 2.198 - 6CAP H87 196 3.033 2.291 2.146 - 6CAP H88 197 3.064 2.423 2.025 - 4.31549 4.31549 4.31549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30200.0 - 197 - 1TET C1 1 2.002 2.526 1.943 - 1TET O1 2 2.090 2.452 1.912 - 1TET C2 3 1.865 2.496 1.903 - 1TET C3 4 1.837 2.411 1.794 - 1TET C4 5 1.707 2.367 1.771 - 1TET C5 6 1.599 2.404 1.851 - 1TET C6 7 1.460 2.360 1.818 - 1TET C7 8 1.369 2.310 1.911 - 1TET C8 9 1.239 2.292 1.865 - 1TET C9 10 1.195 2.328 1.735 - 1TET O2 11 1.060 2.311 1.703 - 1TET C10 12 1.007 2.421 1.616 - 1TET C11 13 1.290 2.357 1.644 - 1TET C12 14 1.424 2.372 1.683 - 1TET C13 15 1.404 2.280 2.046 - 1TET C14 16 1.325 2.332 2.151 - 1TET C15 17 1.366 2.307 2.282 - 1TET C16 18 1.468 2.220 2.312 - 1TET C17 19 1.537 2.153 2.211 - 1TET C18 20 1.506 2.190 2.076 - 1TET C19 21 1.641 2.049 2.247 - 1TET N1 22 1.733 2.039 2.140 - 1TET C20 23 1.573 1.911 2.261 - 1TET C21 24 1.619 2.497 1.956 - 1TET C22 25 1.754 2.538 1.980 - 1TET H1 26 1.917 2.377 1.729 - 1TET H2 27 1.685 2.304 1.686 - 1TET H3 28 1.170 2.244 1.933 - 1TET H4 29 1.074 2.453 1.535 - 1TET H5 30 0.987 2.506 1.681 - 1TET H6 31 0.911 2.403 1.567 - 1TET H7 32 1.272 2.362 1.538 - 1TET H8 33 1.503 2.396 1.611 - 1TET H9 34 1.252 2.411 2.134 - 1TET H10 35 1.326 2.369 2.360 - 1TET H11 36 1.502 2.202 2.413 - 1TET H12 37 1.555 2.133 1.997 - 1TET H13 38 1.695 2.076 2.337 - 1TET H14 39 1.695 2.054 2.047 - 1TET H15 40 1.646 1.830 2.268 - 1TET H16 41 1.509 1.898 2.173 - 1TET H17 42 1.508 1.914 2.348 - 1TET H18 43 1.530 2.538 2.002 - 1TET H19 44 1.776 2.614 2.053 - 2TET C23 45 1.861 1.987 2.134 - 2TET O3 46 1.909 1.943 2.242 - 2TET C24 47 1.924 1.985 2.005 - 2TET C25 48 1.879 2.070 1.904 - 2TET C26 49 1.946 2.070 1.781 - 2TET C27 50 2.058 1.987 1.760 - 2TET C28 51 2.123 1.983 1.627 - 2TET C29 52 2.265 1.999 1.601 - 2TET C30 53 2.308 1.984 1.464 - 2TET C31 54 2.222 1.953 1.367 - 2TET O4 55 2.277 1.949 1.240 - 2TET C32 56 2.238 1.856 1.138 - 2TET C33 57 2.086 1.941 1.392 - 2TET C34 58 2.036 1.962 1.519 - 2TET C35 59 2.367 2.032 1.708 - 2TET C36 60 2.493 1.968 1.721 - 2TET C37 61 2.584 1.998 1.826 - 2TET C38 62 2.557 2.091 1.923 - 2TET C39 63 2.440 2.157 1.910 - 2TET C40 64 2.344 2.127 1.806 - 2TET C41 65 2.421 2.277 2.001 - 2TET N2 66 2.293 2.282 2.069 - 2TET C42 67 2.453 2.408 1.926 - 2TET C43 68 2.101 1.902 1.860 - 2TET C44 69 2.035 1.899 1.982 - 2TET H20 70 1.797 2.139 1.913 - 2TET H21 71 1.908 2.136 1.703 - 2TET H22 72 2.412 2.002 1.437 - 2TET H23 73 2.218 1.909 1.045 - 2TET H24 74 2.145 1.806 1.168 - 2TET H25 75 2.309 1.774 1.129 - 2TET H26 76 2.010 1.918 1.318 - 2TET H27 77 1.929 1.956 1.536 - 2TET H28 78 2.520 1.897 1.642 - 2TET H29 79 2.680 1.948 1.831 - 2TET H30 80 2.629 2.105 2.002 - 2TET H31 81 2.256 2.186 1.784 - 2TET H32 82 2.498 2.261 2.078 - 2TET H33 83 2.215 2.319 2.014 - 2TET H34 84 2.382 2.419 1.844 - 2TET H35 85 2.556 2.407 1.893 - 2TET H36 86 2.431 2.494 1.990 - 2TET H37 87 2.177 1.828 1.836 - 2TET H38 88 2.079 1.838 2.060 - 3TET C45 89 2.269 2.273 2.206 - 3TET O5 90 2.364 2.245 2.283 - 3TET C46 91 2.131 2.300 2.262 - 3TET C47 92 2.018 2.301 2.185 - 3TET C48 93 1.894 2.335 2.235 - 3TET C49 94 1.876 2.372 2.371 - 3TET C50 95 1.748 2.412 2.434 - 3TET C51 96 1.701 2.376 2.561 - 3TET C52 97 1.584 2.436 2.612 - 3TET C53 98 1.520 2.533 2.538 - 3TET O6 99 1.413 2.591 2.602 - 3TET C54 100 1.328 2.697 2.545 - 3TET C55 101 1.568 2.573 2.415 - 3TET C56 102 1.678 2.513 2.356 - 3TET C57 103 1.775 2.276 2.645 - 3TET C58 104 1.792 2.304 2.783 - 3TET C59 105 1.858 2.211 2.863 - 3TET C60 106 1.902 2.089 2.815 - 3TET C61 107 1.882 2.056 2.680 - 3TET C62 108 1.821 2.155 2.592 - 3TET C63 109 1.916 1.921 2.627 - 3TET N3 110 2.026 1.938 2.531 - 3TET C64 111 1.799 1.856 2.561 - 3TET C65 112 2.000 2.382 2.444 - 3TET C66 113 2.121 2.341 2.393 - 3TET H39 114 2.032 2.269 2.083 - 3TET H40 115 1.805 2.325 2.174 - 3TET H41 116 1.561 2.411 2.714 - 3TET H42 117 1.395 2.779 2.516 - 3TET H43 118 1.257 2.738 2.617 - 3TET H44 119 1.275 2.662 2.457 - 3TET H45 120 1.519 2.652 2.359 - 3TET H46 121 1.714 2.547 2.260 - 3TET H47 122 1.753 2.394 2.827 - 3TET H48 123 1.873 2.235 2.967 - 3TET H49 124 1.955 2.022 2.882 - 3TET H50 125 1.811 2.141 2.484 - 3TET H51 126 1.949 1.856 2.710 - 3TET H52 127 2.005 1.941 2.431 - 3TET H53 128 1.713 1.843 2.627 - 3TET H54 129 1.818 1.753 2.528 - 3TET H55 130 1.766 1.912 2.473 - 3TET H56 131 1.988 2.429 2.541 - 3TET H57 132 2.204 2.352 2.460 - 4TET C67 133 2.155 1.899 2.565 - 4TET O7 134 2.184 1.858 2.674 - 4TET C68 135 2.255 1.879 2.460 - 4TET C69 136 2.229 1.912 2.321 - 4TET C70 137 2.326 1.891 2.223 - 4TET C71 138 2.442 1.824 2.248 - 4TET C72 139 2.542 1.790 2.143 - 4TET C73 140 2.676 1.823 2.143 - 4TET C74 141 2.754 1.773 2.033 - 4TET C75 142 2.700 1.697 1.933 - 4TET O8 143 2.788 1.667 1.830 - 4TET C76 144 2.745 1.590 1.718 - 4TET C77 145 2.565 1.671 1.933 - 4TET C78 146 2.483 1.714 2.035 - 4TET C79 147 2.741 1.895 2.250 - 4TET C80 148 2.869 1.862 2.292 - 4TET C81 149 2.935 1.931 2.392 - 4TET C82 150 2.871 2.032 2.459 - 4TET C83 151 2.744 2.081 2.413 - 4TET C84 152 2.682 2.004 2.310 - 4TET C85 153 2.681 2.205 2.478 - 4TET N4 154 2.782 2.306 2.511 - 4TET C86 155 2.606 2.170 2.600 - 4TET C87 156 2.469 1.780 2.383 - 4TET C88 157 2.378 1.808 2.488 - 4TET H58 158 2.147 1.978 2.295 - 4TET H59 159 2.310 1.932 2.123 - 4TET H60 160 2.859 1.795 2.017 - 4TET H61 161 2.665 1.642 1.664 - 4TET H62 162 2.703 1.493 1.748 - 4TET H63 163 2.829 1.574 1.651 - 4TET H64 164 2.521 1.616 1.849 - 4TET H65 165 2.378 1.688 2.030 - 4TET H66 166 2.924 1.773 2.259 - 4TET H67 167 3.033 1.894 2.419 - 4TET H68 168 2.925 2.079 2.541 - 4TET H69 169 2.582 2.036 2.282 - 4TET H70 170 2.618 2.258 2.407 - 4TET H71 171 2.827 2.300 2.602 - 4TET H72 172 2.676 2.135 2.677 - 4TET H73 173 2.535 2.090 2.574 - 4TET H74 174 2.556 2.260 2.639 - 4TET H75 175 2.562 1.728 2.406 - 4TET H76 176 2.402 1.792 2.592 - 5CAP C89 177 2.150 2.658 2.072 - 5CAP O9 178 2.015 2.635 2.024 - 5CAP H77 179 2.169 2.763 2.092 - 5CAP H78 180 2.228 2.624 2.002 - 5CAP H79 181 2.158 2.602 2.164 - 6CAP C90 182 2.832 2.439 2.048 - 6CAP C91 183 2.898 2.446 2.186 - 6CAP C92 184 2.930 2.590 2.211 - 6CAP C93 185 3.026 2.363 2.181 - 6CAP O10 186 2.816 2.382 2.283 - 6CAP C94 187 2.848 2.385 2.417 - 6CAP O11 188 2.936 2.454 2.471 - 6CAP H80 189 2.748 2.509 2.058 - 6CAP H81 190 2.798 2.337 2.028 - 6CAP H82 191 2.903 2.471 1.971 - 6CAP H83 192 3.004 2.594 2.292 - 6CAP H84 193 2.839 2.641 2.241 - 6CAP H85 194 2.969 2.637 2.121 - 6CAP H86 195 3.085 2.388 2.271 - 6CAP H87 196 3.002 2.257 2.179 - 6CAP H88 197 3.083 2.401 2.096 - 4.33188 4.33188 4.33188 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 31400.0 - 197 - 1TET C1 1 1.827 2.455 1.713 - 1TET O1 2 1.907 2.505 1.792 - 1TET C2 3 1.689 2.416 1.765 - 1TET C3 4 1.602 2.321 1.703 - 1TET C4 5 1.470 2.302 1.762 - 1TET C5 6 1.438 2.357 1.883 - 1TET C6 7 1.306 2.326 1.942 - 1TET C7 8 1.288 2.278 2.072 - 1TET C8 9 1.156 2.257 2.117 - 1TET C9 10 1.048 2.267 2.026 - 1TET O2 11 0.917 2.257 2.063 - 1TET C10 12 0.888 2.195 2.189 - 1TET C11 13 1.074 2.309 1.894 - 1TET C12 14 1.204 2.343 1.848 - 1TET C13 15 1.402 2.258 2.167 - 1TET C14 16 1.395 2.323 2.290 - 1TET C15 17 1.489 2.300 2.388 - 1TET C16 18 1.593 2.209 2.357 - 1TET C17 19 1.601 2.147 2.232 - 1TET C18 20 1.503 2.170 2.138 - 1TET C19 21 1.712 2.046 2.206 - 1TET N1 22 1.792 2.082 2.082 - 1TET C20 23 1.654 1.901 2.192 - 1TET C21 24 1.533 2.434 1.950 - 1TET C22 25 1.654 2.470 1.893 - 1TET H1 26 1.628 2.277 1.608 - 1TET H2 27 1.403 2.231 1.714 - 1TET H3 28 1.150 2.216 2.218 - 1TET H4 29 0.905 2.271 2.265 - 1TET H5 30 0.957 2.111 2.205 - 1TET H6 31 0.789 2.150 2.197 - 1TET H7 32 1.001 2.305 1.814 - 1TET H8 33 1.226 2.382 1.749 - 1TET H9 34 1.316 2.396 2.310 - 1TET H10 35 1.490 2.353 2.482 - 1TET H11 36 1.679 2.199 2.423 - 1TET H12 37 1.496 2.121 2.041 - 1TET H13 38 1.789 2.051 2.284 - 1TET H14 39 1.740 2.123 2.005 - 1TET H15 40 1.730 1.831 2.158 - 1TET H16 41 1.569 1.899 2.123 - 1TET H17 42 1.623 1.859 2.288 - 1TET H18 43 1.511 2.470 2.050 - 1TET H19 44 1.721 2.542 1.940 - 2TET C23 45 1.924 2.052 2.066 - 2TET O3 46 1.981 1.998 2.158 - 2TET C24 47 1.989 2.054 1.933 - 2TET C25 48 1.946 2.131 1.826 - 2TET C26 49 2.000 2.119 1.701 - 2TET C27 50 2.111 2.041 1.677 - 2TET C28 51 2.167 2.027 1.541 - 2TET C29 52 2.308 2.021 1.512 - 2TET C30 53 2.345 2.009 1.376 - 2TET C31 54 2.254 2.005 1.265 - 2TET O4 55 2.291 2.005 1.130 - 2TET C32 56 2.431 1.993 1.089 - 2TET C33 57 2.121 2.005 1.300 - 2TET C34 58 2.078 2.011 1.433 - 2TET C35 59 2.424 2.032 1.605 - 2TET C36 60 2.535 1.948 1.587 - 2TET C37 61 2.642 1.951 1.668 - 2TET C38 62 2.646 2.047 1.772 - 2TET C39 63 2.537 2.136 1.792 - 2TET C40 64 2.425 2.129 1.709 - 2TET C41 65 2.538 2.235 1.906 - 2TET N2 66 2.405 2.245 1.966 - 2TET C42 67 2.581 2.379 1.864 - 2TET C43 68 2.159 1.964 1.786 - 2TET C44 69 2.103 1.969 1.914 - 2TET H20 70 1.860 2.196 1.831 - 2TET H21 71 1.950 2.176 1.623 - 2TET H22 72 2.451 2.005 1.351 - 2TET H23 73 2.443 1.997 0.980 - 2TET H24 74 2.472 1.894 1.114 - 2TET H25 75 2.493 2.075 1.127 - 2TET H26 76 2.045 2.000 1.222 - 2TET H27 77 1.972 2.019 1.451 - 2TET H28 78 2.534 1.872 1.509 - 2TET H29 79 2.725 1.887 1.643 - 2TET H30 80 2.737 2.046 1.830 - 2TET H31 81 2.337 2.192 1.720 - 2TET H32 82 2.611 2.203 1.981 - 2TET H33 83 2.319 2.265 1.914 - 2TET H34 84 2.516 2.425 1.788 - 2TET H35 85 2.685 2.368 1.830 - 2TET H36 86 2.579 2.448 1.949 - 2TET H37 87 2.255 1.915 1.774 - 2TET H38 88 2.149 1.919 1.999 - 3TET C45 89 2.387 2.255 2.108 - 3TET O5 90 2.472 2.221 2.187 - 3TET C46 91 2.260 2.309 2.165 - 3TET C47 92 2.143 2.312 2.091 - 3TET C48 93 2.024 2.359 2.144 - 3TET C49 94 2.018 2.422 2.273 - 3TET C50 95 1.888 2.495 2.310 - 3TET C51 96 1.838 2.498 2.442 - 3TET C52 97 1.717 2.577 2.468 - 3TET C53 98 1.657 2.654 2.367 - 3TET O6 99 1.538 2.722 2.401 - 3TET C54 100 1.490 2.815 2.303 - 3TET C55 101 1.718 2.652 2.235 - 3TET C56 102 1.831 2.572 2.207 - 3TET C57 103 1.908 2.431 2.553 - 3TET C58 104 1.943 2.500 2.671 - 3TET C59 105 2.009 2.434 2.772 - 3TET C60 106 2.037 2.302 2.759 - 3TET C61 107 1.994 2.224 2.650 - 3TET C62 108 1.928 2.292 2.547 - 3TET C63 109 2.032 2.076 2.652 - 3TET N3 110 2.147 2.049 2.556 - 3TET C64 111 1.907 1.999 2.605 - 3TET C65 112 2.134 2.428 2.346 - 3TET C66 113 2.252 2.364 2.300 - 3TET H39 114 2.139 2.266 1.993 - 3TET H40 115 1.934 2.348 2.085 - 3TET H41 116 1.680 2.572 2.569 - 3TET H42 117 1.486 2.767 2.204 - 3TET H43 118 1.562 2.896 2.288 - 3TET H44 119 1.393 2.853 2.336 - 3TET H45 120 1.677 2.709 2.152 - 3TET H46 121 1.876 2.576 2.109 - 3TET H47 122 1.913 2.603 2.688 - 3TET H48 123 2.035 2.490 2.861 - 3TET H49 124 2.104 2.264 2.835 - 3TET H50 125 1.885 2.236 2.465 - 3TET H51 126 2.056 2.047 2.754 - 3TET H52 127 2.186 2.123 2.498 - 3TET H53 128 1.891 1.995 2.496 - 3TET H54 129 1.817 2.043 2.647 - 3TET H55 130 1.918 1.892 2.626 - 3TET H56 131 2.143 2.467 2.446 - 3TET H57 132 2.341 2.366 2.362 - 4TET C67 133 2.216 1.928 2.558 - 4TET O7 134 2.197 1.845 2.651 - 4TET C68 135 2.305 1.899 2.448 - 4TET C69 136 2.297 1.964 2.317 - 4TET C70 137 2.367 1.918 2.207 - 4TET C71 138 2.451 1.804 2.223 - 4TET C72 139 2.532 1.761 2.109 - 4TET C73 140 2.671 1.785 2.084 - 4TET C74 141 2.738 1.737 1.967 - 4TET C75 142 2.670 1.666 1.871 - 4TET O8 143 2.746 1.620 1.769 - 4TET C76 144 2.689 1.523 1.680 - 4TET C77 145 2.538 1.628 1.898 - 4TET C78 146 2.474 1.681 2.010 - 4TET C79 147 2.752 1.854 2.186 - 4TET C80 148 2.879 1.803 2.226 - 4TET C81 149 2.949 1.851 2.338 - 4TET C82 150 2.896 1.955 2.408 - 4TET C83 151 2.777 2.022 2.371 - 4TET C84 152 2.708 1.968 2.257 - 4TET C85 153 2.731 2.140 2.452 - 4TET N4 154 2.586 2.125 2.478 - 4TET C86 155 2.764 2.254 2.364 - 4TET C87 156 2.473 1.752 2.352 - 4TET C88 157 2.393 1.794 2.460 - 4TET H58 158 2.230 2.047 2.303 - 4TET H59 159 2.360 1.961 2.107 - 4TET H60 160 2.838 1.767 1.938 - 4TET H61 161 2.632 1.445 1.731 - 4TET H62 162 2.770 1.475 1.623 - 4TET H63 163 2.620 1.572 1.611 - 4TET H64 164 2.484 1.574 1.820 - 4TET H65 165 2.367 1.669 2.016 - 4TET H66 166 2.919 1.719 2.172 - 4TET H67 167 3.047 1.810 2.365 - 4TET H68 168 2.941 1.991 2.500 - 4TET H69 169 2.618 2.021 2.230 - 4TET H70 170 2.781 2.150 2.549 - 4TET H71 171 2.526 2.100 2.400 - 4TET H72 172 2.714 2.237 2.269 - 4TET H73 173 2.872 2.260 2.348 - 4TET H74 174 2.728 2.341 2.421 - 4TET H75 175 2.546 1.671 2.356 - 4TET H76 176 2.397 1.730 2.548 - 5CAP C89 177 1.968 2.475 1.524 - 5CAP O9 178 1.841 2.436 1.579 - 5CAP H77 179 1.982 2.448 1.419 - 5CAP H78 180 2.048 2.432 1.585 - 5CAP H79 181 1.973 2.584 1.518 - 6CAP C90 182 2.431 2.468 2.689 - 6CAP C91 183 2.529 2.362 2.755 - 6CAP C92 184 2.456 2.276 2.863 - 6CAP C93 185 2.651 2.439 2.816 - 6CAP O10 186 2.594 2.274 2.656 - 6CAP C94 187 2.523 2.201 2.572 - 6CAP O11 188 2.402 2.186 2.574 - 6CAP H80 189 2.470 2.509 2.596 - 6CAP H81 190 2.405 2.536 2.770 - 6CAP H82 191 2.342 2.411 2.662 - 6CAP H83 192 2.440 2.334 2.955 - 6CAP H84 193 2.522 2.191 2.884 - 6CAP H85 194 2.356 2.243 2.832 - 6CAP H86 195 2.618 2.531 2.865 - 6CAP H87 196 2.696 2.375 2.892 - 6CAP H88 197 2.732 2.465 2.746 - 4.32645 4.32645 4.32645 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32000.0 - 197 - 1TET C1 1 1.718 2.444 1.528 - 1TET O1 2 1.798 2.522 1.585 - 1TET C2 3 1.600 2.412 1.602 - 1TET C3 4 1.509 2.319 1.555 - 1TET C4 5 1.395 2.281 1.620 - 1TET C5 6 1.359 2.343 1.742 - 1TET C6 7 1.220 2.323 1.797 - 1TET C7 8 1.197 2.324 1.937 - 1TET C8 9 1.058 2.304 1.985 - 1TET C9 10 0.950 2.303 1.896 - 1TET O2 11 0.828 2.296 1.953 - 1TET C10 12 0.726 2.377 1.891 - 1TET C11 13 0.975 2.321 1.758 - 1TET C12 14 1.107 2.324 1.711 - 1TET C13 15 1.299 2.324 2.042 - 1TET C14 16 1.301 2.421 2.144 - 1TET C15 17 1.406 2.419 2.242 - 1TET C16 18 1.510 2.321 2.238 - 1TET C17 19 1.511 2.228 2.131 - 1TET C18 20 1.403 2.229 2.039 - 1TET C19 21 1.616 2.117 2.125 - 1TET N1 22 1.698 2.130 2.002 - 1TET C20 23 1.548 1.982 2.141 - 1TET C21 24 1.446 2.440 1.795 - 1TET C22 25 1.563 2.469 1.725 - 1TET H1 26 1.535 2.274 1.461 - 1TET H2 27 1.333 2.200 1.584 - 1TET H3 28 1.030 2.297 2.089 - 1TET H4 29 0.634 2.370 1.949 - 1TET H5 30 0.704 2.337 1.792 - 1TET H6 31 0.759 2.481 1.886 - 1TET H7 32 0.892 2.330 1.688 - 1TET H8 33 1.121 2.336 1.604 - 1TET H9 34 1.222 2.496 2.147 - 1TET H10 35 1.403 2.494 2.319 - 1TET H11 36 1.589 2.318 2.312 - 1TET H12 37 1.404 2.158 1.957 - 1TET H13 38 1.680 2.137 2.211 - 1TET H14 39 1.657 2.177 1.921 - 1TET H15 40 1.461 1.992 2.208 - 1TET H16 41 1.628 1.918 2.178 - 1TET H17 42 1.516 1.949 2.041 - 1TET H18 43 1.423 2.494 1.886 - 1TET H19 44 1.627 2.546 1.765 - 2TET C23 45 1.821 2.073 1.986 - 2TET O3 46 1.866 2.005 2.078 - 2TET C24 47 1.893 2.083 1.854 - 2TET C25 48 1.865 2.177 1.752 - 2TET C26 49 1.938 2.181 1.634 - 2TET C27 50 2.034 2.083 1.607 - 2TET C28 51 2.109 2.081 1.481 - 2TET C29 52 2.246 2.055 1.467 - 2TET C30 53 2.304 2.044 1.339 - 2TET C31 54 2.224 2.066 1.228 - 2TET O4 55 2.271 2.069 1.098 - 2TET C32 56 2.362 1.971 1.062 - 2TET C33 57 2.083 2.088 1.240 - 2TET C34 58 2.030 2.103 1.367 - 2TET C35 59 2.334 2.013 1.580 - 2TET C36 60 2.410 1.891 1.580 - 2TET C37 61 2.492 1.854 1.693 - 2TET C38 62 2.512 1.947 1.795 - 2TET C39 63 2.439 2.067 1.802 - 2TET C40 64 2.340 2.094 1.698 - 2TET C41 65 2.469 2.169 1.916 - 2TET N2 66 2.354 2.194 2.006 - 2TET C42 67 2.523 2.301 1.867 - 2TET C43 68 2.063 1.987 1.709 - 2TET C44 69 1.989 1.984 1.830 - 2TET H20 70 1.792 2.253 1.780 - 2TET H21 71 1.923 2.259 1.560 - 2TET H22 72 2.409 2.031 1.316 - 2TET H23 73 2.456 1.984 1.116 - 2TET H24 74 2.385 1.980 0.955 - 2TET H25 75 2.319 1.872 1.077 - 2TET H26 76 2.024 2.117 1.154 - 2TET H27 77 1.926 2.129 1.383 - 2TET H28 78 2.410 1.825 1.494 - 2TET H29 79 2.551 1.763 1.694 - 2TET H30 80 2.578 1.927 1.879 - 2TET H31 81 2.284 2.188 1.704 - 2TET H32 82 2.551 2.134 1.978 - 2TET H33 83 2.263 2.195 1.959 - 2TET H34 84 2.450 2.348 1.800 - 2TET H35 85 2.621 2.287 1.818 - 2TET H36 86 2.544 2.362 1.955 - 2TET H37 87 2.132 1.906 1.684 - 2TET H38 88 2.009 1.915 1.911 - 3TET C45 89 2.372 2.230 2.136 - 3TET O5 90 2.486 2.226 2.191 - 3TET C46 91 2.255 2.270 2.216 - 3TET C47 92 2.125 2.241 2.180 - 3TET C48 93 2.012 2.291 2.249 - 3TET C49 94 2.034 2.373 2.360 - 3TET C50 95 1.926 2.436 2.433 - 3TET C51 96 1.908 2.450 2.576 - 3TET C52 97 1.806 2.531 2.617 - 3TET C53 98 1.716 2.595 2.534 - 3TET O6 99 1.614 2.667 2.593 - 3TET C54 100 1.509 2.729 2.511 - 3TET C55 101 1.727 2.575 2.396 - 3TET C56 102 1.838 2.504 2.344 - 3TET C57 103 1.996 2.388 2.680 - 3TET C58 104 2.038 2.468 2.781 - 3TET C59 105 2.129 2.416 2.879 - 3TET C60 106 2.159 2.278 2.877 - 3TET C61 107 2.115 2.195 2.775 - 3TET C62 108 2.028 2.253 2.675 - 3TET C63 109 2.149 2.048 2.777 - 3TET N3 110 2.242 2.016 2.668 - 3TET C64 111 2.026 1.953 2.773 - 3TET C65 112 2.162 2.392 2.405 - 3TET C66 113 2.274 2.348 2.330 - 3TET H39 114 2.107 2.174 2.097 - 3TET H40 115 1.909 2.262 2.232 - 3TET H41 116 1.796 2.550 2.723 - 3TET H42 117 1.422 2.666 2.494 - 3TET H43 118 1.550 2.766 2.416 - 3TET H44 119 1.461 2.809 2.567 - 3TET H45 120 1.663 2.617 2.320 - 3TET H46 121 1.855 2.498 2.237 - 3TET H47 122 2.013 2.574 2.784 - 3TET H48 123 2.167 2.489 2.951 - 3TET H49 124 2.233 2.246 2.950 - 3TET H50 125 1.977 2.189 2.604 - 3TET H51 126 2.196 2.022 2.872 - 3TET H52 127 2.258 2.081 2.590 - 3TET H53 128 2.058 1.847 2.772 - 3TET H54 129 1.960 1.965 2.688 - 3TET H55 130 1.966 1.970 2.863 - 3TET H56 131 2.181 2.441 2.501 - 3TET H57 132 2.371 2.366 2.373 - 4TET C67 133 2.325 1.906 2.661 - 4TET O7 134 2.340 1.851 2.767 - 4TET C68 135 2.410 1.883 2.546 - 4TET C69 136 2.367 1.928 2.422 - 4TET C70 137 2.432 1.897 2.305 - 4TET C71 138 2.542 1.811 2.303 - 4TET C72 139 2.615 1.768 2.185 - 4TET C73 140 2.750 1.796 2.158 - 4TET C74 141 2.809 1.737 2.048 - 4TET C75 142 2.743 1.651 1.956 - 4TET O8 143 2.805 1.596 1.849 - 4TET C76 144 2.940 1.545 1.881 - 4TET C77 145 2.606 1.618 1.985 - 4TET C78 146 2.549 1.681 2.097 - 4TET C79 147 2.823 1.888 2.244 - 4TET C80 148 2.960 1.851 2.285 - 4TET C81 149 3.040 1.949 2.346 - 4TET C82 150 2.986 2.076 2.378 - 4TET C83 151 2.856 2.115 2.341 - 4TET C84 152 2.776 2.020 2.268 - 4TET C85 153 2.801 2.242 2.393 - 4TET N4 154 2.662 2.228 2.427 - 4TET C86 155 2.810 2.362 2.292 - 4TET C87 156 2.591 1.771 2.431 - 4TET C88 157 2.527 1.800 2.551 - 4TET H58 158 2.284 1.996 2.404 - 4TET H59 159 2.387 1.940 2.216 - 4TET H60 160 2.911 1.764 2.028 - 4TET H61 161 2.981 1.491 1.795 - 4TET H62 162 2.940 1.481 1.969 - 4TET H63 163 3.011 1.625 1.904 - 4TET H64 164 2.555 1.547 1.920 - 4TET H65 165 2.445 1.654 2.114 - 4TET H66 166 2.990 1.748 2.270 - 4TET H67 167 3.141 1.915 2.370 - 4TET H68 168 3.058 2.139 2.431 - 4TET H69 169 2.677 2.049 2.238 - 4TET H70 170 2.861 2.271 2.480 - 4TET H71 171 2.590 2.222 2.355 - 4TET H72 172 2.909 2.357 2.244 - 4TET H73 173 2.806 2.458 2.345 - 4TET H74 174 2.739 2.357 2.210 - 4TET H75 175 2.677 1.704 2.434 - 4TET H76 176 2.562 1.762 2.646 - 5CAP C89 177 1.854 2.443 1.327 - 5CAP O9 178 1.745 2.383 1.404 - 5CAP H77 179 1.833 2.546 1.297 - 5CAP H78 180 1.873 2.381 1.239 - 5CAP H79 181 1.943 2.457 1.388 - 6CAP C90 182 2.548 2.388 2.808 - 6CAP C91 183 2.635 2.270 2.792 - 6CAP C92 184 2.563 2.140 2.838 - 6CAP C93 185 2.756 2.276 2.889 - 6CAP O10 186 2.689 2.263 2.657 - 6CAP C94 187 2.610 2.229 2.556 - 6CAP O11 188 2.484 2.218 2.559 - 6CAP H80 189 2.602 2.480 2.784 - 6CAP H81 190 2.515 2.399 2.912 - 6CAP H82 191 2.460 2.385 2.744 - 6CAP H83 192 2.562 2.130 2.947 - 6CAP H84 193 2.604 2.052 2.785 - 6CAP H85 194 2.458 2.148 2.807 - 6CAP H86 195 2.718 2.266 2.991 - 6CAP H87 196 2.821 2.189 2.869 - 6CAP H88 197 2.812 2.369 2.876 - 4.30646 4.30646 4.30646 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32200.0 - 197 - 1TET C1 1 1.845 2.479 1.591 - 1TET O1 2 1.909 2.544 1.669 - 1TET C2 3 1.701 2.462 1.623 - 1TET C3 4 1.617 2.379 1.545 - 1TET C4 5 1.489 2.342 1.585 - 1TET C5 6 1.431 2.410 1.695 - 1TET C6 7 1.280 2.389 1.712 - 1TET C7 8 1.218 2.382 1.837 - 1TET C8 9 1.083 2.390 1.843 - 1TET C9 10 0.997 2.389 1.725 - 1TET O2 11 0.862 2.385 1.742 - 1TET C10 12 0.788 2.483 1.669 - 1TET C11 13 1.062 2.389 1.600 - 1TET C12 14 1.201 2.387 1.595 - 1TET C13 15 1.295 2.366 1.958 - 1TET C14 16 1.280 2.452 2.064 - 1TET C15 17 1.358 2.433 2.177 - 1TET C16 18 1.444 2.325 2.187 - 1TET C17 19 1.462 2.238 2.078 - 1TET C18 20 1.391 2.258 1.966 - 1TET C19 21 1.550 2.117 2.097 - 1TET N1 22 1.636 2.095 1.984 - 1TET C20 23 1.462 1.998 2.128 - 1TET C21 24 1.510 2.503 1.769 - 1TET C22 25 1.645 2.527 1.733 - 1TET H1 26 1.654 2.322 1.459 - 1TET H2 27 1.436 2.270 1.525 - 1TET H3 28 1.034 2.391 1.940 - 1TET H4 29 0.800 2.582 1.714 - 1TET H5 30 0.683 2.455 1.678 - 1TET H6 31 0.819 2.497 1.565 - 1TET H7 32 1.008 2.383 1.506 - 1TET H8 33 1.248 2.379 1.497 - 1TET H9 34 1.206 2.531 2.054 - 1TET H10 35 1.343 2.502 2.261 - 1TET H11 36 1.485 2.303 2.285 - 1TET H12 37 1.401 2.181 1.890 - 1TET H13 38 1.605 2.129 2.192 - 1TET H14 39 1.599 2.096 1.890 - 1TET H15 40 1.391 2.036 2.203 - 1TET H16 41 1.521 1.912 2.159 - 1TET H17 42 1.405 1.972 2.038 - 1TET H18 43 1.462 2.567 1.842 - 1TET H19 44 1.697 2.603 1.788 - 2TET C23 45 1.768 2.048 1.998 - 2TET O3 46 1.806 2.008 2.108 - 2TET C24 47 1.859 2.043 1.880 - 2TET C25 48 1.841 2.134 1.773 - 2TET C26 49 1.921 2.131 1.663 - 2TET C27 50 2.017 2.032 1.643 - 2TET C28 51 2.089 2.012 1.517 - 2TET C29 52 2.225 1.973 1.508 - 2TET C30 53 2.280 1.945 1.382 - 2TET C31 54 2.215 1.968 1.261 - 2TET O4 55 2.285 1.953 1.140 - 2TET C32 56 2.202 1.951 1.022 - 2TET C33 57 2.082 2.003 1.265 - 2TET C34 58 2.026 2.023 1.390 - 2TET C35 59 2.315 1.973 1.628 - 2TET C36 60 2.402 1.860 1.645 - 2TET C37 61 2.482 1.845 1.756 - 2TET C38 62 2.496 1.946 1.850 - 2TET C39 63 2.421 2.059 1.838 - 2TET C40 64 2.324 2.069 1.728 - 2TET C41 65 2.436 2.176 1.936 - 2TET N2 66 2.342 2.165 2.043 - 2TET C42 67 2.431 2.308 1.866 - 2TET C43 68 2.031 1.937 1.746 - 2TET C44 69 1.949 1.939 1.865 - 2TET H20 70 1.767 2.213 1.770 - 2TET H21 71 1.901 2.198 1.581 - 2TET H22 72 2.384 1.912 1.383 - 2TET H23 73 2.121 1.878 1.036 - 2TET H24 74 2.270 1.915 0.944 - 2TET H25 75 2.164 2.052 1.001 - 2TET H26 76 2.011 2.004 1.184 - 2TET H27 77 1.921 2.050 1.393 - 2TET H28 78 2.391 1.772 1.583 - 2TET H29 79 2.542 1.755 1.769 - 2TET H30 80 2.566 1.937 1.933 - 2TET H31 81 2.257 2.154 1.727 - 2TET H32 82 2.533 2.167 1.987 - 2TET H33 83 2.247 2.135 2.017 - 2TET H34 84 2.333 2.328 1.821 - 2TET H35 85 2.513 2.324 1.795 - 2TET H36 86 2.444 2.385 1.943 - 2TET H37 87 2.097 1.853 1.729 - 2TET H38 88 1.962 1.857 1.934 - 3TET C45 89 2.353 2.220 2.166 - 3TET O5 90 2.462 2.255 2.204 - 3TET C46 91 2.230 2.248 2.253 - 3TET C47 92 2.101 2.203 2.225 - 3TET C48 93 1.990 2.243 2.300 - 3TET C49 94 2.004 2.322 2.418 - 3TET C50 95 1.885 2.374 2.498 - 3TET C51 96 1.880 2.384 2.638 - 3TET C52 97 1.770 2.435 2.703 - 3TET C53 98 1.656 2.484 2.633 - 3TET O6 99 1.545 2.535 2.679 - 3TET C54 100 1.524 2.552 2.821 - 3TET C55 101 1.660 2.475 2.494 - 3TET C56 102 1.778 2.428 2.422 - 3TET C57 103 1.988 2.339 2.730 - 3TET C58 104 2.028 2.421 2.835 - 3TET C59 105 2.126 2.385 2.925 - 3TET C60 106 2.180 2.257 2.914 - 3TET C61 107 2.138 2.165 2.812 - 3TET C62 108 2.043 2.208 2.721 - 3TET C63 109 2.202 2.028 2.802 - 3TET N3 110 2.272 2.005 2.682 - 3TET C64 111 2.090 1.926 2.833 - 3TET C65 112 2.135 2.361 2.448 - 3TET C66 113 2.244 2.325 2.371 - 3TET H39 114 2.088 2.132 2.144 - 3TET H40 115 1.887 2.213 2.282 - 3TET H41 116 1.766 2.440 2.812 - 3TET H42 117 1.438 2.612 2.854 - 3TET H43 118 1.613 2.602 2.860 - 3TET H44 119 1.501 2.457 2.869 - 3TET H45 120 1.578 2.512 2.433 - 3TET H46 121 1.785 2.417 2.314 - 3TET H47 122 1.978 2.516 2.843 - 3TET H48 123 2.161 2.464 2.990 - 3TET H49 124 2.258 2.227 2.984 - 3TET H50 125 2.013 2.136 2.647 - 3TET H51 126 2.276 2.029 2.882 - 3TET H52 127 2.252 2.064 2.601 - 3TET H53 128 2.141 1.837 2.873 - 3TET H54 129 2.029 1.900 2.746 - 3TET H55 130 2.020 1.953 2.913 - 3TET H56 131 2.161 2.429 2.529 - 3TET H57 132 2.345 2.356 2.398 - 4TET C67 133 2.381 1.922 2.673 - 4TET O7 134 2.406 1.866 2.778 - 4TET C68 135 2.458 1.897 2.547 - 4TET C69 136 2.389 1.911 2.427 - 4TET C70 137 2.450 1.870 2.307 - 4TET C71 138 2.578 1.816 2.305 - 4TET C72 139 2.639 1.763 2.181 - 4TET C73 140 2.771 1.801 2.140 - 4TET C74 141 2.818 1.760 2.014 - 4TET C75 142 2.746 1.668 1.937 - 4TET O8 143 2.778 1.624 1.818 - 4TET C76 144 2.867 1.706 1.744 - 4TET C77 145 2.624 1.621 1.981 - 4TET C78 146 2.567 1.672 2.102 - 4TET C79 147 2.846 1.899 2.211 - 4TET C80 148 2.974 1.866 2.252 - 4TET C81 149 3.060 1.958 2.323 - 4TET C82 150 3.012 2.087 2.357 - 4TET C83 151 2.879 2.120 2.323 - 4TET C84 152 2.802 2.026 2.250 - 4TET C85 153 2.820 2.255 2.362 - 4TET N4 154 2.678 2.232 2.404 - 4TET C86 155 2.805 2.341 2.241 - 4TET C87 156 2.643 1.797 2.432 - 4TET C88 157 2.583 1.830 2.551 - 4TET H58 158 2.292 1.960 2.431 - 4TET H59 159 2.394 1.872 2.213 - 4TET H60 160 2.918 1.783 1.977 - 4TET H61 161 2.842 1.685 1.640 - 4TET H62 162 2.969 1.669 1.767 - 4TET H63 163 2.855 1.811 1.766 - 4TET H64 164 2.569 1.547 1.923 - 4TET H65 165 2.472 1.631 2.135 - 4TET H66 166 3.014 1.769 2.223 - 4TET H67 167 3.163 1.940 2.350 - 4TET H68 168 3.073 2.162 2.405 - 4TET H69 169 2.698 2.046 2.227 - 4TET H70 170 2.886 2.292 2.441 - 4TET H71 171 2.606 2.217 2.334 - 4TET H72 172 2.905 2.339 2.198 - 4TET H73 173 2.784 2.446 2.262 - 4TET H74 174 2.729 2.301 2.172 - 4TET H75 175 2.738 1.745 2.437 - 4TET H76 176 2.631 1.807 2.645 - 5CAP C89 177 2.029 2.415 1.450 - 5CAP O9 178 1.892 2.419 1.480 - 5CAP H77 179 2.047 2.377 1.349 - 5CAP H78 180 2.082 2.353 1.521 - 5CAP H79 181 2.071 2.515 1.461 - 6CAP C90 182 2.544 2.477 2.710 - 6CAP C91 183 2.621 2.357 2.744 - 6CAP C92 184 2.525 2.255 2.819 - 6CAP C93 185 2.740 2.398 2.843 - 6CAP O10 186 2.689 2.302 2.627 - 6CAP C94 187 2.622 2.247 2.527 - 6CAP O11 188 2.503 2.220 2.523 - 6CAP H80 189 2.614 2.554 2.677 - 6CAP H81 190 2.486 2.509 2.797 - 6CAP H82 191 2.483 2.458 2.621 - 6CAP H83 192 2.507 2.289 2.922 - 6CAP H84 193 2.567 2.154 2.816 - 6CAP H85 194 2.424 2.246 2.781 - 6CAP H86 195 2.696 2.448 2.930 - 6CAP H87 196 2.797 2.312 2.880 - 6CAP H88 197 2.815 2.462 2.796 - 4.31828 4.31828 4.31828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32600.0 - 197 - 1TET C1 1 1.952 2.447 1.747 - 1TET O1 2 2.044 2.434 1.831 - 1TET C2 3 1.814 2.428 1.788 - 1TET C3 4 1.713 2.398 1.691 - 1TET C4 5 1.572 2.388 1.725 - 1TET C5 6 1.527 2.407 1.855 - 1TET C6 7 1.380 2.407 1.891 - 1TET C7 8 1.327 2.371 2.017 - 1TET C8 9 1.189 2.369 2.035 - 1TET C9 10 1.102 2.408 1.941 - 1TET O2 11 0.968 2.412 1.976 - 1TET C10 12 0.877 2.446 1.868 - 1TET C11 13 1.151 2.444 1.811 - 1TET C12 14 1.291 2.438 1.786 - 1TET C13 15 1.404 2.322 2.130 - 1TET C14 16 1.388 2.378 2.255 - 1TET C15 17 1.462 2.329 2.362 - 1TET C16 18 1.549 2.223 2.346 - 1TET C17 19 1.560 2.158 2.221 - 1TET C18 20 1.487 2.211 2.113 - 1TET C19 21 1.653 2.040 2.210 - 1TET N1 22 1.749 2.052 2.100 - 1TET C20 23 1.584 1.905 2.187 - 1TET C21 24 1.629 2.440 1.952 - 1TET C22 25 1.766 2.455 1.917 - 1TET H1 26 1.740 2.381 1.587 - 1TET H2 27 1.504 2.362 1.644 - 1TET H3 28 1.150 2.330 2.128 - 1TET H4 29 0.887 2.549 1.837 - 1TET H5 30 0.772 2.446 1.896 - 1TET H6 31 0.889 2.387 1.776 - 1TET H7 32 1.090 2.485 1.731 - 1TET H8 33 1.321 2.470 1.686 - 1TET H9 34 1.330 2.468 2.271 - 1TET H10 35 1.454 2.375 2.461 - 1TET H11 36 1.608 2.194 2.432 - 1TET H12 37 1.493 2.183 2.008 - 1TET H13 38 1.706 2.023 2.303 - 1TET H14 39 1.712 2.082 2.010 - 1TET H15 40 1.562 1.893 2.081 - 1TET H16 41 1.493 1.906 2.248 - 1TET H17 42 1.647 1.822 2.224 - 1TET H18 43 1.597 2.464 2.054 - 1TET H19 44 1.842 2.476 1.992 - 2TET C23 45 1.878 1.999 2.093 - 2TET O3 46 1.926 1.952 2.193 - 2TET C24 47 1.957 1.990 1.967 - 2TET C25 48 1.911 2.054 1.850 - 2TET C26 49 1.978 2.039 1.732 - 2TET C27 50 2.094 1.967 1.720 - 2TET C28 51 2.152 1.937 1.589 - 2TET C29 52 2.294 1.956 1.564 - 2TET C30 53 2.343 1.920 1.438 - 2TET C31 54 2.258 1.876 1.334 - 2TET O4 55 2.318 1.850 1.212 - 2TET C32 56 2.280 1.736 1.135 - 2TET C33 57 2.122 1.864 1.359 - 2TET C34 58 2.072 1.898 1.484 - 2TET C35 59 2.383 2.014 1.664 - 2TET C36 60 2.499 1.950 1.704 - 2TET C37 61 2.590 2.002 1.800 - 2TET C38 62 2.563 2.124 1.856 - 2TET C39 63 2.445 2.193 1.824 - 2TET C40 64 2.357 2.139 1.727 - 2TET C41 65 2.425 2.316 1.908 - 2TET N2 66 2.312 2.288 1.997 - 2TET C42 67 2.378 2.442 1.830 - 2TET C43 68 2.144 1.906 1.829 - 2TET C44 69 2.078 1.922 1.956 - 2TET H20 70 1.823 2.118 1.843 - 2TET H21 71 1.940 2.090 1.644 - 2TET H22 72 2.449 1.934 1.423 - 2TET H23 73 2.365 1.679 1.098 - 2TET H24 74 2.229 1.765 1.042 - 2TET H25 75 2.216 1.671 1.196 - 2TET H26 76 2.058 1.823 1.281 - 2TET H27 77 1.965 1.883 1.495 - 2TET H28 78 2.535 1.855 1.665 - 2TET H29 79 2.673 1.940 1.834 - 2TET H30 80 2.639 2.161 1.924 - 2TET H31 81 2.269 2.195 1.700 - 2TET H32 82 2.517 2.333 1.966 - 2TET H33 83 2.223 2.283 1.947 - 2TET H34 84 2.365 2.527 1.898 - 2TET H35 85 2.287 2.420 1.774 - 2TET H36 86 2.457 2.472 1.760 - 2TET H37 87 2.238 1.853 1.823 - 2TET H38 88 2.108 1.861 2.041 - 3TET C45 89 2.316 2.299 2.133 - 3TET O5 90 2.426 2.301 2.195 - 3TET C46 91 2.190 2.331 2.209 - 3TET C47 92 2.062 2.309 2.161 - 3TET C48 93 1.948 2.341 2.227 - 3TET C49 94 1.960 2.409 2.353 - 3TET C50 95 1.846 2.450 2.427 - 3TET C51 96 1.806 2.407 2.558 - 3TET C52 97 1.698 2.466 2.621 - 3TET C53 98 1.629 2.577 2.565 - 3TET O6 99 1.519 2.624 2.630 - 3TET C54 100 1.410 2.682 2.564 - 3TET C55 101 1.660 2.615 2.434 - 3TET C56 102 1.765 2.550 2.369 - 3TET C57 103 1.884 2.312 2.638 - 3TET C58 104 1.936 2.353 2.764 - 3TET C59 105 2.021 2.266 2.836 - 3TET C60 106 2.050 2.140 2.782 - 3TET C61 107 1.992 2.100 2.661 - 3TET C62 108 1.915 2.187 2.585 - 3TET C63 109 2.028 1.960 2.610 - 3TET N3 110 2.119 1.966 2.505 - 3TET C64 111 1.905 1.881 2.568 - 3TET C65 112 2.092 2.430 2.411 - 3TET C66 113 2.205 2.394 2.336 - 3TET H39 114 2.054 2.284 2.056 - 3TET H40 115 1.849 2.324 2.186 - 3TET H41 116 1.669 2.433 2.719 - 3TET H42 117 1.433 2.785 2.538 - 3TET H43 118 1.325 2.675 2.632 - 3TET H44 119 1.395 2.635 2.467 - 3TET H45 120 1.603 2.690 2.378 - 3TET H46 121 1.788 2.582 2.268 - 3TET H47 122 1.915 2.451 2.807 - 3TET H48 123 2.052 2.284 2.938 - 3TET H49 124 2.118 2.073 2.833 - 3TET H50 125 1.878 2.167 2.485 - 3TET H51 126 2.067 1.895 2.690 - 3TET H52 127 2.078 1.948 2.413 - 3TET H53 128 1.836 1.877 2.652 - 3TET H54 129 1.943 1.779 2.555 - 3TET H55 130 1.867 1.926 2.475 - 3TET H56 131 2.095 2.477 2.509 - 3TET H57 132 2.300 2.407 2.385 - 4TET C67 133 2.255 1.979 2.511 - 4TET O7 134 2.298 2.001 2.623 - 4TET C68 135 2.353 1.947 2.404 - 4TET C69 136 2.320 1.957 2.265 - 4TET C70 137 2.410 1.917 2.167 - 4TET C71 138 2.527 1.848 2.201 - 4TET C72 139 2.618 1.796 2.094 - 4TET C73 140 2.760 1.811 2.080 - 4TET C74 141 2.832 1.739 1.980 - 4TET C75 142 2.766 1.655 1.886 - 4TET O8 143 2.834 1.598 1.783 - 4TET C76 144 2.766 1.555 1.659 - 4TET C77 145 2.626 1.645 1.897 - 4TET C78 146 2.555 1.708 2.002 - 4TET C79 147 2.829 1.905 2.171 - 4TET C80 148 2.955 1.865 2.222 - 4TET C81 149 3.029 1.961 2.297 - 4TET C82 150 2.976 2.087 2.326 - 4TET C83 151 2.854 2.128 2.275 - 4TET C84 152 2.779 2.034 2.197 - 4TET C85 153 2.809 2.271 2.307 - 4TET N4 154 2.679 2.268 2.367 - 4TET C86 155 2.801 2.347 2.176 - 4TET C87 156 2.566 1.850 2.340 - 4TET C88 157 2.483 1.902 2.440 - 4TET H58 158 2.235 2.012 2.223 - 4TET H59 159 2.380 1.924 2.063 - 4TET H60 160 2.940 1.751 1.979 - 4TET H61 161 2.838 1.549 1.577 - 4TET H62 162 2.682 1.623 1.641 - 4TET H63 163 2.719 1.457 1.668 - 4TET H64 164 2.569 1.580 1.831 - 4TET H65 165 2.451 1.677 2.005 - 4TET H66 166 2.997 1.767 2.203 - 4TET H67 167 3.122 1.937 2.350 - 4TET H68 168 3.044 2.141 2.392 - 4TET H69 169 2.680 2.067 2.163 - 4TET H70 170 2.877 2.328 2.371 - 4TET H71 171 2.595 2.268 2.308 - 4TET H72 172 2.899 2.354 2.127 - 4TET H73 173 2.759 2.447 2.190 - 4TET H74 174 2.736 2.299 2.103 - 4TET H75 175 2.657 1.798 2.370 - 4TET H76 176 2.508 1.909 2.546 - 5CAP C89 177 2.108 2.496 1.588 - 5CAP O9 178 1.971 2.488 1.621 - 5CAP H77 179 2.159 2.569 1.652 - 5CAP H78 180 2.127 2.532 1.486 - 5CAP H79 181 2.150 2.397 1.603 - 6CAP C90 182 2.517 2.242 2.760 - 6CAP C91 183 2.478 2.348 2.667 - 6CAP C92 184 2.530 2.486 2.716 - 6CAP C93 185 2.324 2.349 2.661 - 6CAP O10 186 2.519 2.327 2.528 - 6CAP C94 187 2.654 2.310 2.494 - 6CAP O11 188 2.748 2.319 2.572 - 6CAP H80 189 2.462 2.252 2.854 - 6CAP H81 190 2.624 2.252 2.786 - 6CAP H82 191 2.505 2.143 2.716 - 6CAP H83 192 2.518 2.562 2.639 - 6CAP H84 193 2.637 2.471 2.734 - 6CAP H85 194 2.473 2.512 2.806 - 6CAP H86 195 2.279 2.347 2.761 - 6CAP H87 196 2.280 2.435 2.608 - 6CAP H88 197 2.287 2.259 2.613 - 4.33579 4.33579 4.33579 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 33200.0 - 197 - 1TET C1 1 2.014 2.525 1.942 - 1TET O1 2 2.104 2.454 1.900 - 1TET C2 3 1.876 2.494 1.912 - 1TET C3 4 1.839 2.396 1.812 - 1TET C4 5 1.706 2.372 1.783 - 1TET C5 6 1.602 2.431 1.859 - 1TET C6 7 1.461 2.416 1.826 - 1TET C7 8 1.362 2.357 1.911 - 1TET C8 9 1.224 2.352 1.876 - 1TET C9 10 1.186 2.409 1.747 - 1TET O2 11 1.058 2.386 1.708 - 1TET C10 12 1.035 2.376 1.564 - 1TET C11 13 1.285 2.466 1.665 - 1TET C12 14 1.417 2.466 1.701 - 1TET C13 15 1.393 2.307 2.047 - 1TET C14 16 1.317 2.351 2.156 - 1TET C15 17 1.345 2.307 2.289 - 1TET C16 18 1.448 2.219 2.310 - 1TET C17 19 1.525 2.168 2.201 - 1TET C18 20 1.495 2.215 2.068 - 1TET C19 21 1.637 2.073 2.236 - 1TET N1 22 1.726 2.051 2.123 - 1TET C20 23 1.588 1.929 2.270 - 1TET C21 24 1.638 2.532 1.954 - 1TET C22 25 1.773 2.559 1.977 - 1TET H1 26 1.918 2.344 1.757 - 1TET H2 27 1.672 2.306 1.704 - 1TET H3 28 1.153 2.303 1.940 - 1TET H4 29 1.038 2.475 1.521 - 1TET H5 30 0.934 2.335 1.552 - 1TET H6 31 1.108 2.308 1.519 - 1TET H7 32 1.281 2.500 1.563 - 1TET H8 33 1.489 2.504 1.628 - 1TET H9 34 1.236 2.420 2.137 - 1TET H10 35 1.292 2.351 2.371 - 1TET H11 36 1.466 2.177 2.409 - 1TET H12 37 1.555 2.187 1.981 - 1TET H13 38 1.693 2.120 2.316 - 1TET H14 39 1.694 2.071 2.028 - 1TET H15 40 1.527 1.931 2.360 - 1TET H16 41 1.675 1.864 2.287 - 1TET H17 42 1.530 1.892 2.184 - 1TET H18 43 1.564 2.578 2.019 - 1TET H19 44 1.797 2.641 2.045 - 2TET C23 45 1.857 2.005 2.128 - 2TET O3 46 1.910 1.981 2.239 - 2TET C24 47 1.931 1.998 2.007 - 2TET C25 48 1.891 2.063 1.891 - 2TET C26 49 1.955 2.038 1.773 - 2TET C27 50 2.067 1.950 1.763 - 2TET C28 51 2.141 1.942 1.636 - 2TET C29 52 2.280 1.969 1.626 - 2TET C30 53 2.332 1.969 1.492 - 2TET C31 54 2.263 1.923 1.379 - 2TET O4 55 2.333 1.924 1.257 - 2TET C32 56 2.284 1.844 1.147 - 2TET C33 57 2.128 1.899 1.401 - 2TET C34 58 2.070 1.905 1.525 - 2TET C35 59 2.369 2.017 1.734 - 2TET C36 60 2.493 1.952 1.744 - 2TET C37 61 2.583 1.989 1.839 - 2TET C38 62 2.552 2.088 1.929 - 2TET C39 63 2.427 2.155 1.927 - 2TET C40 64 2.335 2.115 1.825 - 2TET C41 65 2.405 2.271 2.023 - 2TET N2 66 2.273 2.271 2.083 - 2TET C42 67 2.428 2.405 1.948 - 2TET C43 68 2.105 1.886 1.876 - 2TET C44 69 2.044 1.915 1.997 - 2TET H20 70 1.802 2.125 1.894 - 2TET H21 71 1.926 2.099 1.689 - 2TET H22 72 2.435 1.997 1.471 - 2TET H23 73 2.360 1.812 1.076 - 2TET H24 74 2.212 1.901 1.088 - 2TET H25 75 2.237 1.751 1.181 - 2TET H26 76 2.070 1.864 1.317 - 2TET H27 77 1.964 1.887 1.537 - 2TET H28 78 2.509 1.869 1.677 - 2TET H29 79 2.674 1.930 1.837 - 2TET H30 80 2.620 2.122 2.006 - 2TET H31 81 2.247 2.177 1.814 - 2TET H32 82 2.481 2.266 2.102 - 2TET H33 83 2.193 2.300 2.027 - 2TET H34 84 2.356 2.411 1.866 - 2TET H35 85 2.528 2.406 1.902 - 2TET H36 86 2.422 2.484 2.022 - 2TET H37 87 2.184 1.810 1.872 - 2TET H38 88 2.088 1.864 2.083 - 3TET C45 89 2.256 2.278 2.218 - 3TET O5 90 2.355 2.288 2.292 - 3TET C46 91 2.127 2.315 2.276 - 3TET C47 92 2.008 2.304 2.198 - 3TET C48 93 1.881 2.343 2.255 - 3TET C49 94 1.873 2.393 2.384 - 3TET C50 95 1.740 2.434 2.441 - 3TET C51 96 1.698 2.404 2.572 - 3TET C52 97 1.567 2.447 2.621 - 3TET C53 98 1.488 2.522 2.538 - 3TET O6 99 1.357 2.566 2.571 - 3TET C54 100 1.283 2.507 2.678 - 3TET C55 101 1.528 2.546 2.410 - 3TET C56 102 1.649 2.508 2.360 - 3TET C57 103 1.778 2.320 2.663 - 3TET C58 104 1.787 2.338 2.801 - 3TET C59 105 1.855 2.249 2.882 - 3TET C60 106 1.904 2.125 2.833 - 3TET C61 107 1.891 2.104 2.696 - 3TET C62 108 1.829 2.201 2.615 - 3TET C63 109 1.926 1.971 2.633 - 3TET N3 110 2.029 1.983 2.528 - 3TET C64 111 1.803 1.908 2.573 - 3TET C65 112 1.994 2.409 2.459 - 3TET C66 113 2.120 2.368 2.408 - 3TET H39 114 2.009 2.268 2.095 - 3TET H40 115 1.788 2.336 2.200 - 3TET H41 116 1.540 2.412 2.719 - 3TET H42 117 1.281 2.568 2.769 - 3TET H43 118 1.323 2.410 2.706 - 3TET H44 119 1.178 2.494 2.648 - 3TET H45 120 1.474 2.611 2.343 - 3TET H46 121 1.674 2.526 2.256 - 3TET H47 122 1.741 2.426 2.848 - 3TET H48 123 1.873 2.270 2.986 - 3TET H49 124 1.962 2.055 2.890 - 3TET H50 125 1.815 2.180 2.509 - 3TET H51 126 1.954 1.900 2.712 - 3TET H52 127 2.002 1.980 2.430 - 3TET H53 128 1.741 1.962 2.500 - 3TET H54 129 1.738 1.897 2.659 - 3TET H55 130 1.833 1.815 2.523 - 3TET H56 131 1.993 2.457 2.557 - 3TET H57 132 2.208 2.379 2.469 - 4TET C67 133 2.157 1.946 2.552 - 4TET O7 134 2.200 1.939 2.662 - 4TET C68 135 2.250 1.895 2.444 - 4TET C69 136 2.232 1.927 2.312 - 4TET C70 137 2.329 1.890 2.217 - 4TET C71 138 2.443 1.814 2.253 - 4TET C72 139 2.517 1.753 2.142 - 4TET C73 140 2.658 1.758 2.142 - 4TET C74 141 2.729 1.717 2.030 - 4TET C75 142 2.662 1.654 1.921 - 4TET O8 143 2.726 1.607 1.812 - 4TET C76 144 2.789 1.705 1.726 - 4TET C77 145 2.524 1.643 1.923 - 4TET C78 146 2.451 1.701 2.029 - 4TET C79 147 2.736 1.830 2.253 - 4TET C80 148 2.836 1.767 2.330 - 4TET C81 149 2.906 1.848 2.420 - 4TET C82 150 2.874 1.979 2.450 - 4TET C83 151 2.775 2.043 2.379 - 4TET C84 152 2.709 1.970 2.282 - 4TET C85 153 2.722 2.181 2.415 - 4TET N4 154 2.828 2.269 2.448 - 4TET C86 155 2.628 2.169 2.537 - 4TET C87 156 2.454 1.784 2.391 - 4TET C88 157 2.360 1.827 2.485 - 4TET H58 158 2.147 1.988 2.283 - 4TET H59 159 2.315 1.909 2.112 - 4TET H60 160 2.836 1.726 2.038 - 4TET H61 161 2.709 1.746 1.664 - 4TET H62 162 2.849 1.656 1.648 - 4TET H63 163 2.850 1.777 1.782 - 4TET H64 164 2.474 1.604 1.835 - 4TET H65 165 2.342 1.700 2.029 - 4TET H66 166 2.848 1.659 2.318 - 4TET H67 167 2.982 1.804 2.484 - 4TET H68 168 2.919 2.033 2.534 - 4TET H69 169 2.636 2.022 2.220 - 4TET H70 170 2.673 2.230 2.330 - 4TET H71 171 2.852 2.294 2.543 - 4TET H72 172 2.608 2.271 2.572 - 4TET H73 173 2.676 2.111 2.615 - 4TET H74 174 2.532 2.123 2.510 - 4TET H75 175 2.542 1.728 2.419 - 4TET H76 176 2.379 1.800 2.589 - 5CAP C89 177 2.167 2.650 2.066 - 5CAP O9 178 2.034 2.633 2.021 - 5CAP H77 179 2.234 2.686 1.988 - 5CAP H78 180 2.200 2.558 2.115 - 5CAP H79 181 2.172 2.729 2.142 - 6CAP C90 182 2.868 2.386 1.981 - 6CAP C91 183 2.902 2.434 2.122 - 6CAP C92 184 2.833 2.571 2.144 - 6CAP C93 185 3.055 2.460 2.136 - 6CAP O10 186 2.855 2.334 2.221 - 6CAP C94 187 2.881 2.354 2.357 - 6CAP O11 188 2.949 2.440 2.410 - 6CAP H80 189 2.906 2.283 1.976 - 6CAP H81 190 2.913 2.446 1.900 - 6CAP H82 191 2.761 2.373 1.958 - 6CAP H83 192 2.832 2.600 2.250 - 6CAP H84 193 2.733 2.570 2.102 - 6CAP H85 194 2.883 2.652 2.090 - 6CAP H86 195 3.109 2.375 2.178 - 6CAP H87 196 3.099 2.484 2.039 - 6CAP H88 197 3.074 2.542 2.207 - 4.34594 4.34594 4.34594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34000.0 - 197 - 1TET C1 1 1.849 2.535 1.636 - 1TET O1 2 1.902 2.636 1.683 - 1TET C2 3 1.702 2.532 1.638 - 1TET C3 4 1.635 2.448 1.551 - 1TET C4 5 1.497 2.447 1.537 - 1TET C5 6 1.422 2.521 1.625 - 1TET C6 7 1.269 2.506 1.634 - 1TET C7 8 1.201 2.480 1.754 - 1TET C8 9 1.065 2.474 1.755 - 1TET C9 10 0.986 2.494 1.639 - 1TET O2 11 0.846 2.486 1.626 - 1TET C10 12 0.784 2.415 1.733 - 1TET C11 13 1.054 2.527 1.520 - 1TET C12 14 1.196 2.534 1.520 - 1TET C13 15 1.277 2.461 1.879 - 1TET C14 16 1.264 2.573 1.973 - 1TET C15 17 1.333 2.565 2.090 - 1TET C16 18 1.420 2.459 2.116 - 1TET C17 19 1.438 2.358 2.021 - 1TET C18 20 1.364 2.356 1.904 - 1TET C19 21 1.526 2.238 2.056 - 1TET N1 22 1.625 2.209 1.955 - 1TET C20 23 1.454 2.111 2.086 - 1TET C21 24 1.483 2.618 1.711 - 1TET C22 25 1.623 2.621 1.717 - 1TET H1 26 1.693 2.396 1.476 - 1TET H2 27 1.450 2.377 1.469 - 1TET H3 28 1.012 2.464 1.849 - 1TET H4 29 0.771 2.482 1.819 - 1TET H5 30 0.841 2.327 1.766 - 1TET H6 31 0.684 2.390 1.700 - 1TET H7 32 1.000 2.550 1.430 - 1TET H8 33 1.246 2.575 1.432 - 1TET H9 34 1.200 2.660 1.962 - 1TET H10 35 1.316 2.648 2.158 - 1TET H11 36 1.474 2.470 2.209 - 1TET H12 37 1.376 2.274 1.834 - 1TET H13 38 1.581 2.260 2.148 - 1TET H14 39 1.611 2.243 1.860 - 1TET H15 40 1.517 2.034 2.131 - 1TET H16 41 1.425 2.067 1.991 - 1TET H17 42 1.365 2.126 2.149 - 1TET H18 43 1.420 2.681 1.773 - 1TET H19 44 1.666 2.692 1.788 - 2TET C23 45 1.742 2.138 1.977 - 2TET O3 46 1.765 2.094 2.090 - 2TET C24 47 1.831 2.106 1.866 - 2TET C25 48 1.817 2.171 1.738 - 2TET C26 49 1.901 2.125 1.631 - 2TET C27 50 1.996 2.027 1.643 - 2TET C28 51 2.078 1.997 1.529 - 2TET C29 52 2.222 1.966 1.530 - 2TET C30 53 2.292 1.927 1.407 - 2TET C31 54 2.222 1.926 1.284 - 2TET O4 55 2.294 1.891 1.177 - 2TET C32 56 2.231 1.913 1.043 - 2TET C33 57 2.087 1.951 1.288 - 2TET C34 58 2.017 1.991 1.404 - 2TET C35 59 2.300 1.958 1.651 - 2TET C36 60 2.361 1.838 1.677 - 2TET C37 61 2.441 1.813 1.787 - 2TET C38 62 2.462 1.921 1.875 - 2TET C39 63 2.403 2.046 1.853 - 2TET C40 64 2.315 2.065 1.742 - 2TET C41 65 2.430 2.164 1.941 - 2TET N2 66 2.322 2.168 2.041 - 2TET C42 67 2.432 2.302 1.870 - 2TET C43 68 2.010 1.965 1.767 - 2TET C44 69 1.933 2.007 1.878 - 2TET H20 70 1.741 2.248 1.730 - 2TET H21 71 1.880 2.186 1.543 - 2TET H22 72 2.396 1.899 1.410 - 2TET H23 73 2.298 1.877 0.965 - 2TET H24 74 2.207 2.018 1.028 - 2TET H25 75 2.134 1.866 1.033 - 2TET H26 76 2.014 1.940 1.209 - 2TET H27 77 1.914 2.017 1.384 - 2TET H28 78 2.347 1.756 1.606 - 2TET H29 79 2.481 1.714 1.805 - 2TET H30 80 2.538 1.909 1.952 - 2TET H31 81 2.251 2.152 1.733 - 2TET H32 82 2.530 2.143 1.981 - 2TET H33 83 2.224 2.163 2.012 - 2TET H34 84 2.329 2.334 1.853 - 2TET H35 85 2.489 2.294 1.777 - 2TET H36 86 2.470 2.371 1.945 - 2TET H37 87 2.086 1.891 1.787 - 2TET H38 88 1.948 1.960 1.975 - 3TET C45 89 2.338 2.180 2.178 - 3TET O5 90 2.455 2.192 2.218 - 3TET C46 91 2.226 2.182 2.264 - 3TET C47 92 2.117 2.100 2.243 - 3TET C48 93 2.004 2.113 2.318 - 3TET C49 94 2.001 2.203 2.431 - 3TET C50 95 1.873 2.202 2.509 - 3TET C51 96 1.866 2.231 2.652 - 3TET C52 97 1.744 2.248 2.709 - 3TET C53 98 1.626 2.236 2.635 - 3TET O6 99 1.498 2.242 2.692 - 3TET C54 100 1.499 2.275 2.832 - 3TET C55 101 1.632 2.193 2.505 - 3TET C56 102 1.754 2.182 2.442 - 3TET C57 103 1.995 2.257 2.734 - 3TET C58 104 2.005 2.378 2.806 - 3TET C59 105 2.117 2.391 2.886 - 3TET C60 106 2.212 2.294 2.895 - 3TET C61 107 2.211 2.173 2.818 - 3TET C62 108 2.094 2.162 2.737 - 3TET C63 109 2.304 2.065 2.849 - 3TET N3 110 2.358 2.010 2.726 - 3TET C64 111 2.237 1.953 2.931 - 3TET C65 112 2.108 2.281 2.457 - 3TET C66 113 2.225 2.261 2.375 - 3TET H39 114 2.120 2.023 2.166 - 3TET H40 115 1.920 2.052 2.287 - 3TET H41 116 1.742 2.283 2.812 - 3TET H42 117 1.544 2.372 2.857 - 3TET H43 118 1.546 2.192 2.886 - 3TET H44 119 1.396 2.282 2.868 - 3TET H45 120 1.534 2.178 2.461 - 3TET H46 121 1.754 2.159 2.336 - 3TET H47 122 1.932 2.458 2.801 - 3TET H48 123 2.135 2.477 2.951 - 3TET H49 124 2.296 2.308 2.962 - 3TET H50 125 2.078 2.067 2.689 - 3TET H51 126 2.390 2.106 2.903 - 3TET H52 127 2.352 2.073 2.647 - 3TET H53 128 2.300 1.873 2.971 - 3TET H54 129 2.151 1.905 2.882 - 3TET H55 130 2.198 2.008 3.016 - 3TET H56 131 2.108 2.358 2.534 - 3TET H57 132 2.313 2.322 2.395 - 4TET C67 133 2.460 1.918 2.719 - 4TET O7 134 2.522 1.878 2.816 - 4TET C68 135 2.508 1.877 2.578 - 4TET C69 136 2.434 1.899 2.460 - 4TET C70 137 2.481 1.864 2.331 - 4TET C71 138 2.608 1.799 2.320 - 4TET C72 139 2.667 1.767 2.190 - 4TET C73 140 2.771 1.822 2.121 - 4TET C74 141 2.802 1.775 1.994 - 4TET C75 142 2.748 1.667 1.932 - 4TET O8 143 2.794 1.630 1.805 - 4TET C76 144 2.750 1.507 1.750 - 4TET C77 145 2.651 1.599 2.007 - 4TET C78 146 2.608 1.650 2.129 - 4TET C79 147 2.853 1.943 2.173 - 4TET C80 148 2.990 1.935 2.168 - 4TET C81 149 3.060 2.032 2.229 - 4TET C82 150 3.004 2.140 2.295 - 4TET C83 151 2.863 2.154 2.299 - 4TET C84 152 2.788 2.055 2.227 - 4TET C85 153 2.793 2.270 2.363 - 4TET N4 154 2.665 2.233 2.423 - 4TET C86 155 2.770 2.380 2.263 - 4TET C87 156 2.682 1.774 2.437 - 4TET C88 157 2.630 1.806 2.560 - 4TET H58 158 2.348 1.964 2.466 - 4TET H59 159 2.431 1.899 2.241 - 4TET H60 160 2.893 1.810 1.945 - 4TET H61 161 2.641 1.509 1.729 - 4TET H62 162 2.775 1.420 1.810 - 4TET H63 163 2.794 1.492 1.651 - 4TET H64 164 2.600 1.512 1.969 - 4TET H65 165 2.528 1.606 2.187 - 4TET H66 166 3.038 1.853 2.118 - 4TET H67 167 3.167 2.028 2.218 - 4TET H68 168 3.074 2.209 2.340 - 4TET H69 169 2.679 2.053 2.225 - 4TET H70 170 2.859 2.305 2.443 - 4TET H71 171 2.591 2.199 2.361 - 4TET H72 172 2.867 2.420 2.233 - 4TET H73 173 2.717 2.462 2.312 - 4TET H74 174 2.713 2.349 2.175 - 4TET H75 175 2.782 1.733 2.430 - 4TET H76 176 2.686 1.785 2.650 - 5CAP C89 177 2.057 2.453 1.556 - 5CAP O9 178 1.919 2.432 1.575 - 5CAP H77 179 2.121 2.456 1.645 - 5CAP H78 180 2.071 2.548 1.503 - 5CAP H79 181 2.081 2.363 1.497 - 6CAP C90 182 2.492 2.463 2.744 - 6CAP C91 183 2.632 2.398 2.750 - 6CAP C92 184 2.630 2.278 2.845 - 6CAP C93 185 2.716 2.510 2.809 - 6CAP O10 186 2.679 2.366 2.617 - 6CAP C94 187 2.611 2.280 2.540 - 6CAP O11 188 2.501 2.230 2.561 - 6CAP H80 189 2.413 2.395 2.710 - 6CAP H81 190 2.490 2.553 2.681 - 6CAP H82 191 2.462 2.488 2.846 - 6CAP H83 192 2.600 2.316 2.943 - 6CAP H84 193 2.728 2.229 2.847 - 6CAP H85 194 2.563 2.202 2.805 - 6CAP H86 195 2.823 2.486 2.814 - 6CAP H87 196 2.712 2.599 2.745 - 6CAP H88 197 2.676 2.545 2.905 - 4.30654 4.30654 4.30654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34400.0 - 197 - 1TET C1 1 1.756 2.334 1.425 - 1TET O1 2 1.882 2.346 1.425 - 1TET C2 3 1.673 2.393 1.536 - 1TET C3 4 1.536 2.378 1.549 - 1TET C4 5 1.453 2.449 1.631 - 1TET C5 6 1.511 2.546 1.717 - 1TET C6 7 1.424 2.634 1.797 - 1TET C7 8 1.447 2.665 1.935 - 1TET C8 9 1.366 2.765 1.993 - 1TET C9 10 1.256 2.826 1.934 - 1TET O2 11 1.185 2.924 1.998 - 1TET C10 12 1.054 2.951 1.954 - 1TET C11 13 1.228 2.780 1.801 - 1TET C12 14 1.308 2.688 1.735 - 1TET C13 15 1.556 2.606 2.019 - 1TET C14 16 1.633 2.689 2.103 - 1TET C15 17 1.724 2.626 2.186 - 1TET C16 18 1.738 2.485 2.185 - 1TET C17 19 1.661 2.403 2.108 - 1TET C18 20 1.566 2.468 2.021 - 1TET C19 21 1.677 2.249 2.113 - 1TET N1 22 1.748 2.214 1.983 - 1TET C20 23 1.543 2.180 2.137 - 1TET C21 24 1.650 2.560 1.713 - 1TET C22 25 1.732 2.489 1.619 - 1TET H1 26 1.485 2.309 1.481 - 1TET H2 27 1.346 2.433 1.630 - 1TET H3 28 1.390 2.800 2.093 - 1TET H4 29 1.047 3.023 1.872 - 1TET H5 30 1.007 3.000 2.040 - 1TET H6 31 1.001 2.859 1.926 - 1TET H7 32 1.145 2.821 1.744 - 1TET H8 33 1.293 2.662 1.631 - 1TET H9 34 1.627 2.799 2.100 - 1TET H10 35 1.791 2.678 2.252 - 1TET H11 36 1.808 2.435 2.252 - 1TET H12 37 1.506 2.405 1.957 - 1TET H13 38 1.750 2.218 2.188 - 1TET H14 39 1.748 2.282 1.908 - 1TET H15 40 1.500 2.220 2.229 - 1TET H16 41 1.553 2.073 2.158 - 1TET H17 42 1.478 2.201 2.052 - 1TET H18 43 1.701 2.626 1.783 - 1TET H19 44 1.836 2.516 1.609 - 2TET C23 45 1.797 2.091 1.956 - 2TET O3 46 1.767 2.003 2.035 - 2TET C24 47 1.878 2.057 1.839 - 2TET C25 48 1.918 2.162 1.752 - 2TET C26 49 2.003 2.130 1.649 - 2TET C27 50 2.045 1.999 1.620 - 2TET C28 51 2.133 1.968 1.501 - 2TET C29 52 2.259 1.907 1.516 - 2TET C30 53 2.320 1.859 1.399 - 2TET C31 54 2.257 1.868 1.277 - 2TET O4 55 2.326 1.816 1.172 - 2TET C32 56 2.320 1.877 1.046 - 2TET C33 57 2.138 1.942 1.263 - 2TET C34 58 2.076 1.989 1.378 - 2TET C35 59 2.331 1.887 1.643 - 2TET C36 60 2.415 1.774 1.675 - 2TET C37 61 2.467 1.768 1.801 - 2TET C38 62 2.455 1.874 1.891 - 2TET C39 63 2.386 1.987 1.857 - 2TET C40 64 2.331 1.995 1.732 - 2TET C41 65 2.391 2.101 1.956 - 2TET N2 66 2.279 2.077 2.048 - 2TET C42 67 2.383 2.242 1.899 - 2TET C43 68 2.009 1.897 1.707 - 2TET C44 69 1.928 1.929 1.816 - 2TET H20 70 1.879 2.263 1.766 - 2TET H21 71 2.034 2.198 1.571 - 2TET H22 72 2.424 1.827 1.406 - 2TET H23 73 2.373 1.817 0.971 - 2TET H24 74 2.382 1.967 1.057 - 2TET H25 75 2.221 1.903 1.010 - 2TET H26 76 2.087 1.954 1.168 - 2TET H27 77 1.982 2.041 1.371 - 2TET H28 78 2.426 1.703 1.595 - 2TET H29 79 2.528 1.682 1.831 - 2TET H30 80 2.503 1.877 1.988 - 2TET H31 81 2.290 2.088 1.695 - 2TET H32 82 2.489 2.102 2.007 - 2TET H33 83 2.199 2.030 2.006 - 2TET H34 84 2.396 2.309 1.983 - 2TET H35 85 2.291 2.252 1.840 - 2TET H36 86 2.473 2.252 1.838 - 2TET H37 87 2.046 1.800 1.679 - 2TET H38 88 1.899 1.842 1.873 - 3TET C45 89 2.272 2.118 2.180 - 3TET O5 90 2.363 2.186 2.225 - 3TET C46 91 2.150 2.094 2.262 - 3TET C47 92 2.073 1.982 2.250 - 3TET C48 93 1.948 1.970 2.321 - 3TET C49 94 1.906 2.070 2.405 - 3TET C50 95 1.777 2.068 2.477 - 3TET C51 96 1.762 2.109 2.610 - 3TET C52 97 1.635 2.100 2.673 - 3TET C53 98 1.523 2.047 2.612 - 3TET O6 99 1.411 2.034 2.687 - 3TET C54 100 1.289 1.986 2.622 - 3TET C55 101 1.539 2.013 2.474 - 3TET C56 102 1.663 2.017 2.413 - 3TET C57 103 1.875 2.145 2.700 - 3TET C58 104 1.864 2.260 2.784 - 3TET C59 105 1.971 2.297 2.861 - 3TET C60 106 2.088 2.218 2.867 - 3TET C61 107 2.099 2.104 2.795 - 3TET C62 108 1.996 2.071 2.703 - 3TET C63 109 2.215 2.009 2.821 - 3TET N3 110 2.295 1.996 2.701 - 3TET C64 111 2.162 1.872 2.857 - 3TET C65 112 1.989 2.183 2.417 - 3TET C66 113 2.102 2.198 2.345 - 3TET H39 114 2.101 1.896 2.190 - 3TET H40 115 1.896 1.876 2.313 - 3TET H41 116 1.624 2.144 2.771 - 3TET H42 117 1.260 2.061 2.549 - 3TET H43 118 1.215 1.972 2.703 - 3TET H44 119 1.298 1.889 2.572 - 3TET H45 120 1.453 1.968 2.424 - 3TET H46 121 1.669 1.977 2.312 - 3TET H47 122 1.768 2.308 2.784 - 3TET H48 123 1.954 2.381 2.927 - 3TET H49 124 2.162 2.252 2.938 - 3TET H50 125 2.003 1.983 2.641 - 3TET H51 126 2.271 2.058 2.902 - 3TET H52 127 2.298 2.076 2.637 - 3TET H53 128 2.092 1.828 2.785 - 3TET H54 129 2.103 1.877 2.949 - 3TET H55 130 2.246 1.804 2.873 - 3TET H56 131 1.957 2.267 2.478 - 3TET H57 132 2.161 2.288 2.361 - 4TET C67 133 2.418 1.931 2.697 - 4TET O7 134 2.465 1.897 2.808 - 4TET C68 135 2.489 1.906 2.565 - 4TET C69 136 2.423 1.919 2.441 - 4TET C70 137 2.489 1.896 2.323 - 4TET C71 138 2.619 1.852 2.326 - 4TET C72 139 2.686 1.820 2.197 - 4TET C73 140 2.764 1.913 2.127 - 4TET C74 141 2.813 1.879 2.003 - 4TET C75 142 2.800 1.750 1.954 - 4TET O8 143 2.868 1.727 1.835 - 4TET C76 144 2.845 1.608 1.758 - 4TET C77 145 2.738 1.651 2.027 - 4TET C78 146 2.672 1.688 2.145 - 4TET C79 147 2.796 2.042 2.184 - 4TET C80 148 2.933 2.074 2.187 - 4TET C81 149 2.973 2.197 2.236 - 4TET C82 150 2.878 2.284 2.282 - 4TET C83 151 2.744 2.259 2.270 - 4TET C84 152 2.698 2.137 2.213 - 4TET C85 153 2.653 2.366 2.329 - 4TET N4 154 2.545 2.302 2.407 - 4TET C86 155 2.584 2.437 2.213 - 4TET C87 156 2.691 1.847 2.445 - 4TET C88 157 2.625 1.872 2.566 - 4TET H58 158 2.320 1.954 2.439 - 4TET H59 159 2.432 1.903 2.231 - 4TET H60 160 2.877 1.947 1.949 - 4TET H61 161 2.913 1.610 1.673 - 4TET H62 162 2.740 1.608 1.730 - 4TET H63 163 2.866 1.512 1.808 - 4TET H64 164 2.729 1.548 1.993 - 4TET H65 165 2.608 1.616 2.196 - 4TET H66 166 3.005 2.001 2.154 - 4TET H67 167 3.080 2.212 2.241 - 4TET H68 168 2.907 2.383 2.318 - 4TET H69 169 2.595 2.108 2.199 - 4TET H70 170 2.710 2.443 2.382 - 4TET H71 171 2.477 2.241 2.362 - 4TET H72 172 2.508 2.504 2.255 - 4TET H73 173 2.535 2.364 2.148 - 4TET H74 174 2.660 2.498 2.162 - 4TET H75 175 2.792 1.806 2.451 - 4TET H76 176 2.677 1.866 2.661 - 5CAP C89 177 1.754 2.190 1.239 - 5CAP O9 178 1.683 2.281 1.321 - 5CAP H77 179 1.771 2.094 1.289 - 5CAP H78 180 1.849 2.226 1.200 - 5CAP H79 181 1.691 2.166 1.152 - 6CAP C90 182 2.412 2.500 2.772 - 6CAP C91 183 2.557 2.450 2.746 - 6CAP C92 184 2.586 2.336 2.840 - 6CAP C93 185 2.652 2.565 2.785 - 6CAP O10 186 2.580 2.429 2.606 - 6CAP C94 187 2.516 2.328 2.541 - 6CAP O11 188 2.428 2.255 2.586 - 6CAP H80 189 2.407 2.548 2.870 - 6CAP H81 190 2.343 2.417 2.762 - 6CAP H82 191 2.382 2.566 2.689 - 6CAP H83 192 2.539 2.242 2.812 - 6CAP H84 193 2.554 2.372 2.937 - 6CAP H85 194 2.693 2.311 2.835 - 6CAP H86 195 2.642 2.646 2.712 - 6CAP H87 196 2.633 2.603 2.885 - 6CAP H88 197 2.751 2.521 2.772 - 4.31492 4.31492 4.31492 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34600.0 - 197 - 1TET C1 1 1.940 2.555 1.914 - 1TET O1 2 2.031 2.494 1.863 - 1TET C2 3 1.803 2.508 1.886 - 1TET C3 4 1.777 2.425 1.781 - 1TET C4 5 1.645 2.384 1.760 - 1TET C5 6 1.537 2.440 1.836 - 1TET C6 7 1.394 2.396 1.818 - 1TET C7 8 1.323 2.348 1.928 - 1TET C8 9 1.186 2.328 1.912 - 1TET C9 10 1.126 2.336 1.788 - 1TET O2 11 0.985 2.321 1.780 - 1TET C10 12 0.929 2.303 1.645 - 1TET C11 13 1.202 2.379 1.676 - 1TET C12 14 1.328 2.412 1.693 - 1TET C13 15 1.379 2.326 2.060 - 1TET C14 16 1.321 2.387 2.171 - 1TET C15 17 1.388 2.376 2.288 - 1TET C16 18 1.499 2.293 2.304 - 1TET C17 19 1.551 2.215 2.196 - 1TET C18 20 1.491 2.238 2.075 - 1TET C19 21 1.663 2.115 2.215 - 1TET N1 22 1.769 2.121 2.116 - 1TET C20 23 1.600 1.974 2.205 - 1TET C21 24 1.565 2.523 1.939 - 1TET C22 25 1.694 2.555 1.965 - 1TET H1 26 1.860 2.393 1.718 - 1TET H2 27 1.631 2.322 1.672 - 1TET H3 28 1.120 2.294 1.992 - 1TET H4 29 0.977 2.225 1.587 - 1TET H5 30 0.928 2.401 1.596 - 1TET H6 31 0.825 2.275 1.659 - 1TET H7 32 1.174 2.378 1.570 - 1TET H8 33 1.388 2.453 1.611 - 1TET H9 34 1.232 2.448 2.167 - 1TET H10 35 1.348 2.425 2.376 - 1TET H11 36 1.548 2.271 2.398 - 1TET H12 37 1.526 2.187 1.986 - 1TET H13 38 1.703 2.126 2.316 - 1TET H14 39 1.740 2.155 2.023 - 1TET H15 40 1.556 1.955 2.106 - 1TET H16 41 1.528 1.956 2.285 - 1TET H17 42 1.678 1.898 2.220 - 1TET H18 43 1.486 2.566 2.000 - 1TET H19 44 1.723 2.613 2.052 - 2TET C23 45 1.895 2.057 2.116 - 2TET O3 46 1.920 2.002 2.218 - 2TET C24 47 1.963 2.029 1.989 - 2TET C25 48 1.933 2.109 1.873 - 2TET C26 49 2.006 2.083 1.754 - 2TET C27 50 2.106 1.987 1.755 - 2TET C28 51 2.192 1.953 1.637 - 2TET C29 52 2.333 1.962 1.643 - 2TET C30 53 2.403 1.921 1.528 - 2TET C31 54 2.342 1.890 1.406 - 2TET O4 55 2.419 1.873 1.297 - 2TET C32 56 2.391 1.767 1.205 - 2TET C33 57 2.201 1.893 1.399 - 2TET C34 58 2.127 1.918 1.521 - 2TET C35 59 2.408 2.029 1.751 - 2TET C36 60 2.527 1.966 1.796 - 2TET C37 61 2.605 2.013 1.895 - 2TET C38 62 2.565 2.131 1.959 - 2TET C39 63 2.450 2.204 1.924 - 2TET C40 64 2.368 2.150 1.819 - 2TET C41 65 2.428 2.344 1.984 - 2TET N2 66 2.300 2.342 2.065 - 2TET C42 67 2.404 2.456 1.880 - 2TET C43 68 2.137 1.916 1.874 - 2TET C44 69 2.066 1.934 1.990 - 2TET H20 70 1.853 2.180 1.861 - 2TET H21 71 1.985 2.141 1.665 - 2TET H22 72 2.512 1.928 1.520 - 2TET H23 73 2.449 1.675 1.223 - 2TET H24 74 2.403 1.802 1.102 - 2TET H25 75 2.287 1.734 1.216 - 2TET H26 76 2.151 1.871 1.305 - 2TET H27 77 2.018 1.915 1.517 - 2TET H28 78 2.558 1.881 1.736 - 2TET H29 79 2.702 1.973 1.920 - 2TET H30 80 2.626 2.166 2.043 - 2TET H31 81 2.279 2.202 1.784 - 2TET H32 82 2.517 2.364 2.043 - 2TET H33 83 2.223 2.377 2.009 - 2TET H34 84 2.309 2.439 1.826 - 2TET H35 85 2.485 2.462 1.809 - 2TET H36 86 2.390 2.551 1.933 - 2TET H37 87 2.224 1.851 1.878 - 2TET H38 88 2.099 1.874 2.074 - 3TET C45 89 2.289 2.310 2.198 - 3TET O5 90 2.391 2.284 2.260 - 3TET C46 91 2.161 2.336 2.269 - 3TET C47 92 2.046 2.348 2.188 - 3TET C48 93 1.922 2.376 2.255 - 3TET C49 94 1.917 2.392 2.393 - 3TET C50 95 1.791 2.443 2.451 - 3TET C51 96 1.733 2.391 2.568 - 3TET C52 97 1.614 2.443 2.618 - 3TET C53 98 1.557 2.551 2.563 - 3TET O6 99 1.444 2.613 2.609 - 3TET C54 100 1.396 2.582 2.738 - 3TET C55 101 1.610 2.602 2.447 - 3TET C56 102 1.728 2.558 2.397 - 3TET C57 103 1.788 2.283 2.649 - 3TET C58 104 1.798 2.301 2.789 - 3TET C59 105 1.835 2.189 2.871 - 3TET C60 106 1.866 2.065 2.818 - 3TET C61 107 1.866 2.054 2.680 - 3TET C62 108 1.821 2.158 2.600 - 3TET C63 109 1.911 1.930 2.617 - 3TET N3 110 2.033 1.941 2.539 - 3TET C64 111 1.800 1.878 2.516 - 3TET C65 112 2.026 2.362 2.466 - 3TET C66 113 2.148 2.334 2.406 - 3TET H39 114 2.053 2.339 2.079 - 3TET H40 115 1.835 2.403 2.195 - 3TET H41 116 1.568 2.404 2.709 - 3TET H42 117 1.329 2.664 2.767 - 3TET H43 118 1.479 2.588 2.809 - 3TET H44 119 1.350 2.483 2.738 - 3TET H45 120 1.556 2.681 2.398 - 3TET H46 121 1.777 2.597 2.309 - 3TET H47 122 1.761 2.389 2.840 - 3TET H48 123 1.829 2.189 2.980 - 3TET H49 124 1.900 1.975 2.871 - 3TET H50 125 1.832 2.155 2.492 - 3TET H51 126 1.922 1.849 2.691 - 3TET H52 127 2.026 1.976 2.444 - 3TET H53 128 1.818 1.779 2.474 - 3TET H54 129 1.799 1.950 2.432 - 3TET H55 130 1.703 1.882 2.567 - 3TET H56 131 2.025 2.364 2.573 - 3TET H57 132 2.232 2.305 2.469 - 4TET C67 133 2.147 1.870 2.569 - 4TET O7 134 2.173 1.823 2.685 - 4TET C68 135 2.245 1.849 2.460 - 4TET C69 136 2.241 1.914 2.335 - 4TET C70 137 2.324 1.878 2.228 - 4TET C71 138 2.420 1.777 2.250 - 4TET C72 139 2.516 1.732 2.144 - 4TET C73 140 2.652 1.751 2.144 - 4TET C74 141 2.729 1.688 2.049 - 4TET C75 142 2.673 1.609 1.949 - 4TET O8 143 2.754 1.552 1.858 - 4TET C76 144 2.717 1.572 1.721 - 4TET C77 145 2.531 1.605 1.937 - 4TET C78 146 2.455 1.667 2.038 - 4TET C79 147 2.735 1.834 2.250 - 4TET C80 148 2.848 1.788 2.317 - 4TET C81 149 2.913 1.868 2.415 - 4TET C82 150 2.857 1.995 2.444 - 4TET C83 151 2.745 2.040 2.375 - 4TET C84 152 2.685 1.962 2.278 - 4TET C85 153 2.682 2.176 2.398 - 4TET N4 154 2.780 2.276 2.447 - 4TET C86 155 2.563 2.162 2.490 - 4TET C87 156 2.436 1.717 2.379 - 4TET C88 157 2.349 1.755 2.480 - 4TET H58 158 2.167 1.993 2.325 - 4TET H59 159 2.332 1.929 2.133 - 4TET H60 160 2.838 1.698 2.052 - 4TET H61 161 2.684 1.480 1.673 - 4TET H62 162 2.809 1.601 1.667 - 4TET H63 163 2.640 1.645 1.692 - 4TET H64 164 2.491 1.541 1.859 - 4TET H65 165 2.349 1.651 2.023 - 4TET H66 166 2.890 1.688 2.309 - 4TET H67 167 3.005 1.833 2.461 - 4TET H68 168 2.891 2.060 2.523 - 4TET H69 169 2.600 1.998 2.221 - 4TET H70 170 2.641 2.208 2.302 - 4TET H71 171 2.822 2.257 2.538 - 4TET H72 172 2.590 2.115 2.585 - 4TET H73 173 2.486 2.100 2.446 - 4TET H74 174 2.519 2.261 2.507 - 4TET H75 175 2.522 1.651 2.389 - 4TET H76 176 2.346 1.698 2.572 - 5CAP C89 177 2.094 2.701 2.004 - 5CAP O9 178 1.959 2.658 1.991 - 5CAP H77 179 2.097 2.805 2.041 - 5CAP H78 180 2.147 2.698 1.908 - 5CAP H79 181 2.159 2.644 2.072 - 6CAP C90 182 2.770 2.510 2.044 - 6CAP C91 183 2.871 2.470 2.150 - 6CAP C92 184 2.922 2.605 2.204 - 6CAP C93 185 2.988 2.391 2.089 - 6CAP O10 186 2.797 2.391 2.246 - 6CAP C94 187 2.849 2.357 2.359 - 6CAP O11 188 2.950 2.401 2.412 - 6CAP H80 189 2.735 2.423 1.988 - 6CAP H81 190 2.809 2.586 1.975 - 6CAP H82 191 2.687 2.556 2.100 - 6CAP H83 192 3.016 2.598 2.260 - 6CAP H84 193 2.846 2.638 2.275 - 6CAP H85 194 2.937 2.678 2.124 - 6CAP H86 195 2.958 2.293 2.049 - 6CAP H87 196 3.038 2.451 2.011 - 6CAP H88 197 3.061 2.377 2.168 - 4.31360 4.31360 4.31360 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 35200.0 - 197 - 1TET C1 1 1.939 2.475 1.701 - 1TET O1 2 2.013 2.532 1.779 - 1TET C2 3 1.794 2.493 1.708 - 1TET C3 4 1.708 2.449 1.607 - 1TET C4 5 1.572 2.467 1.626 - 1TET C5 6 1.521 2.526 1.736 - 1TET C6 7 1.381 2.553 1.742 - 1TET C7 8 1.290 2.528 1.847 - 1TET C8 9 1.158 2.571 1.834 - 1TET C9 10 1.109 2.637 1.722 - 1TET O2 11 0.972 2.669 1.721 - 1TET C10 12 0.916 2.771 1.637 - 1TET C11 13 1.197 2.668 1.622 - 1TET C12 14 1.331 2.623 1.631 - 1TET C13 15 1.327 2.466 1.971 - 1TET C14 16 1.294 2.518 2.101 - 1TET C15 17 1.340 2.459 2.214 - 1TET C16 18 1.401 2.341 2.209 - 1TET C17 19 1.429 2.279 2.088 - 1TET C18 20 1.401 2.350 1.970 - 1TET C19 21 1.495 2.142 2.085 - 1TET N1 22 1.605 2.147 1.986 - 1TET C20 23 1.402 2.031 2.049 - 1TET C21 24 1.605 2.570 1.838 - 1TET C22 25 1.739 2.554 1.820 - 1TET H1 26 1.746 2.409 1.513 - 1TET H2 27 1.502 2.431 1.551 - 1TET H3 28 1.086 2.545 1.910 - 1TET H4 29 0.808 2.773 1.654 - 1TET H5 30 0.938 2.739 1.535 - 1TET H6 31 0.961 2.870 1.650 - 1TET H7 32 1.173 2.737 1.542 - 1TET H8 33 1.395 2.646 1.546 - 1TET H9 34 1.243 2.615 2.107 - 1TET H10 35 1.304 2.491 2.312 - 1TET H11 36 1.420 2.283 2.300 - 1TET H12 37 1.430 2.304 1.876 - 1TET H13 38 1.540 2.121 2.182 - 1TET H14 39 1.583 2.178 1.892 - 1TET H15 40 1.454 1.935 2.034 - 1TET H16 41 1.348 2.051 1.957 - 1TET H17 42 1.328 2.015 2.129 - 1TET H18 43 1.571 2.623 1.926 - 1TET H19 44 1.801 2.599 1.898 - 2TET C23 45 1.722 2.074 2.000 - 2TET O3 46 1.743 2.013 2.104 - 2TET C24 47 1.817 2.056 1.886 - 2TET C25 48 1.815 2.146 1.775 - 2TET C26 49 1.886 2.111 1.660 - 2TET C27 50 1.969 1.999 1.658 - 2TET C28 51 2.042 1.968 1.533 - 2TET C29 52 2.178 1.931 1.522 - 2TET C30 53 2.238 1.905 1.399 - 2TET C31 54 2.161 1.907 1.280 - 2TET O4 55 2.226 1.874 1.163 - 2TET C32 56 2.163 1.905 1.041 - 2TET C33 57 2.022 1.933 1.294 - 2TET C34 58 1.965 1.969 1.412 - 2TET C35 59 2.263 1.906 1.641 - 2TET C36 60 2.332 1.783 1.656 - 2TET C37 61 2.426 1.754 1.754 - 2TET C38 62 2.446 1.848 1.853 - 2TET C39 63 2.386 1.973 1.843 - 2TET C40 64 2.291 2.000 1.742 - 2TET C41 65 2.414 2.082 1.945 - 2TET N2 66 2.306 2.087 2.045 - 2TET C42 67 2.437 2.219 1.878 - 2TET C43 68 1.974 1.917 1.765 - 2TET C44 69 1.895 1.944 1.881 - 2TET H20 70 1.746 2.229 1.784 - 2TET H21 71 1.886 2.181 1.576 - 2TET H22 72 2.340 1.871 1.382 - 2TET H23 73 2.096 1.991 1.045 - 2TET H24 74 2.104 1.819 1.007 - 2TET H25 75 2.239 1.925 0.965 - 2TET H26 76 1.951 1.928 1.212 - 2TET H27 77 1.858 1.991 1.411 - 2TET H28 78 2.313 1.698 1.591 - 2TET H29 79 2.479 1.659 1.756 - 2TET H30 80 2.521 1.832 1.931 - 2TET H31 81 2.241 2.096 1.733 - 2TET H32 82 2.505 2.048 1.995 - 2TET H33 83 2.215 2.053 2.016 - 2TET H34 84 2.347 2.280 1.865 - 2TET H35 85 2.480 2.213 1.778 - 2TET H36 86 2.512 2.275 1.934 - 2TET H37 87 2.036 1.827 1.767 - 2TET H38 88 1.893 1.877 1.966 - 3TET C45 89 2.315 2.154 2.165 - 3TET O5 90 2.424 2.210 2.193 - 3TET C46 91 2.200 2.164 2.260 - 3TET C47 92 2.087 2.078 2.240 - 3TET C48 93 1.982 2.083 2.335 - 3TET C49 94 1.977 2.171 2.442 - 3TET C50 95 1.855 2.179 2.527 - 3TET C51 96 1.858 2.201 2.669 - 3TET C52 97 1.737 2.228 2.736 - 3TET C53 98 1.610 2.217 2.677 - 3TET O6 99 1.496 2.235 2.753 - 3TET C54 100 1.365 2.227 2.695 - 3TET C55 101 1.609 2.183 2.540 - 3TET C56 102 1.726 2.171 2.470 - 3TET C57 103 1.985 2.218 2.745 - 3TET C58 104 1.996 2.321 2.841 - 3TET C59 105 2.107 2.322 2.925 - 3TET C60 106 2.204 2.229 2.919 - 3TET C61 107 2.190 2.124 2.828 - 3TET C62 108 2.081 2.119 2.740 - 3TET C63 109 2.291 2.006 2.842 - 3TET N3 110 2.372 2.001 2.716 - 3TET C64 111 2.211 1.874 2.861 - 3TET C65 112 2.088 2.258 2.454 - 3TET C66 113 2.198 2.249 2.375 - 3TET H39 114 2.087 2.010 2.155 - 3TET H40 115 1.903 2.011 2.314 - 3TET H41 116 1.742 2.257 2.840 - 3TET H42 117 1.289 2.259 2.765 - 3TET H43 118 1.339 2.125 2.667 - 3TET H44 119 1.363 2.294 2.607 - 3TET H45 120 1.516 2.176 2.485 - 3TET H46 121 1.716 2.150 2.364 - 3TET H47 122 1.917 2.394 2.859 - 3TET H48 123 2.119 2.402 2.998 - 3TET H49 124 2.290 2.247 2.983 - 3TET H50 125 2.079 2.040 2.667 - 3TET H51 126 2.355 2.035 2.926 - 3TET H52 127 2.367 2.083 2.657 - 3TET H53 128 2.176 1.844 2.761 - 3TET H54 129 2.124 1.887 2.926 - 3TET H55 130 2.265 1.791 2.905 - 3TET H56 131 2.092 2.329 2.536 - 3TET H57 132 2.284 2.312 2.395 - 4TET C67 133 2.471 1.911 2.685 - 4TET O7 134 2.513 1.845 2.782 - 4TET C68 135 2.536 1.900 2.554 - 4TET C69 136 2.463 1.934 2.437 - 4TET C70 137 2.505 1.896 2.307 - 4TET C71 138 2.630 1.833 2.296 - 4TET C72 139 2.682 1.791 2.165 - 4TET C73 140 2.780 1.866 2.096 - 4TET C74 141 2.836 1.813 1.978 - 4TET C75 142 2.794 1.690 1.920 - 4TET O8 143 2.849 1.634 1.808 - 4TET C76 144 2.972 1.682 1.757 - 4TET C77 145 2.695 1.619 1.996 - 4TET C78 146 2.641 1.670 2.112 - 4TET C79 147 2.836 1.989 2.149 - 4TET C80 148 2.977 2.000 2.161 - 4TET C81 149 3.029 2.104 2.232 - 4TET C82 150 2.949 2.209 2.271 - 4TET C83 151 2.810 2.209 2.260 - 4TET C84 152 2.753 2.096 2.199 - 4TET C85 153 2.732 2.320 2.312 - 4TET N4 154 2.619 2.264 2.381 - 4TET C86 155 2.685 2.404 2.203 - 4TET C87 156 2.706 1.807 2.408 - 4TET C88 157 2.659 1.845 2.536 - 4TET H58 158 2.369 1.987 2.445 - 4TET H59 159 2.442 1.905 2.219 - 4TET H60 160 2.900 1.882 1.927 - 4TET H61 161 2.960 1.786 1.728 - 4TET H62 162 3.005 1.620 1.672 - 4TET H63 163 3.048 1.685 1.837 - 4TET H64 164 2.660 1.522 1.961 - 4TET H65 165 2.576 1.596 2.156 - 4TET H66 166 3.044 1.918 2.137 - 4TET H67 167 3.136 2.110 2.249 - 4TET H68 168 2.999 2.297 2.312 - 4TET H69 169 2.645 2.088 2.200 - 4TET H70 170 2.795 2.379 2.380 - 4TET H71 171 2.551 2.218 2.320 - 4TET H72 172 2.639 2.493 2.247 - 4TET H73 173 2.616 2.357 2.133 - 4TET H74 174 2.773 2.441 2.149 - 4TET H75 175 2.802 1.759 2.387 - 4TET H76 176 2.722 1.819 2.620 - 5CAP C89 177 2.121 2.360 1.602 - 5CAP O9 178 1.982 2.402 1.595 - 5CAP H77 179 2.155 2.295 1.522 - 5CAP H78 180 2.137 2.303 1.694 - 5CAP H79 181 2.192 2.442 1.608 - 6CAP C90 182 2.412 2.528 2.645 - 6CAP C91 183 2.555 2.470 2.675 - 6CAP C92 184 2.544 2.372 2.794 - 6CAP C93 185 2.651 2.589 2.712 - 6CAP O10 186 2.613 2.412 2.560 - 6CAP C94 187 2.562 2.310 2.496 - 6CAP O11 188 2.473 2.241 2.534 - 6CAP H80 189 2.334 2.455 2.675 - 6CAP H81 190 2.401 2.544 2.537 - 6CAP H82 191 2.403 2.623 2.698 - 6CAP H83 192 2.642 2.324 2.805 - 6CAP H84 193 2.468 2.294 2.781 - 6CAP H85 194 2.513 2.433 2.879 - 6CAP H86 195 2.639 2.665 2.634 - 6CAP H87 196 2.629 2.638 2.807 - 6CAP H88 197 2.754 2.553 2.718 - 4.32545 4.32545 4.32545 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36400.0 - 197 - 1TET C1 1 1.966 2.491 1.859 - 1TET O1 2 2.055 2.411 1.827 - 1TET C2 3 1.822 2.460 1.838 - 1TET C3 4 1.780 2.372 1.736 - 1TET C4 5 1.645 2.324 1.737 - 1TET C5 6 1.547 2.375 1.823 - 1TET C6 7 1.408 2.341 1.813 - 1TET C7 8 1.325 2.316 1.925 - 1TET C8 9 1.190 2.296 1.907 - 1TET C9 10 1.132 2.293 1.775 - 1TET O2 11 0.998 2.262 1.760 - 1TET C10 12 0.913 2.234 1.870 - 1TET C11 13 1.210 2.319 1.667 - 1TET C12 14 1.349 2.339 1.680 - 1TET C13 15 1.378 2.295 2.062 - 1TET C14 16 1.345 2.375 2.167 - 1TET C15 17 1.411 2.360 2.287 - 1TET C16 18 1.508 2.264 2.302 - 1TET C17 19 1.536 2.175 2.204 - 1TET C18 20 1.473 2.194 2.081 - 1TET C19 21 1.643 2.069 2.226 - 1TET N1 22 1.744 2.098 2.123 - 1TET C20 23 1.591 1.932 2.232 - 1TET C21 24 1.592 2.472 1.915 - 1TET C22 25 1.725 2.510 1.928 - 1TET H1 26 1.849 2.332 1.662 - 1TET H2 27 1.615 2.256 1.658 - 1TET H3 28 1.129 2.281 1.996 - 1TET H4 29 0.892 2.323 1.930 - 1TET H5 30 0.949 2.153 1.934 - 1TET H6 31 0.816 2.197 1.835 - 1TET H7 32 1.174 2.314 1.565 - 1TET H8 33 1.411 2.357 1.593 - 1TET H9 34 1.279 2.460 2.150 - 1TET H10 35 1.387 2.438 2.358 - 1TET H11 36 1.568 2.265 2.393 - 1TET H12 37 1.490 2.119 2.004 - 1TET H13 38 1.682 2.090 2.326 - 1TET H14 39 1.722 2.153 2.040 - 1TET H15 40 1.498 1.925 2.290 - 1TET H16 41 1.663 1.859 2.271 - 1TET H17 42 1.576 1.896 2.130 - 1TET H18 43 1.520 2.510 1.987 - 1TET H19 44 1.753 2.574 2.012 - 2TET C23 45 1.871 2.047 2.129 - 2TET O3 46 1.912 1.993 2.230 - 2TET C24 47 1.949 2.038 2.009 - 2TET C25 48 1.906 2.087 1.886 - 2TET C26 49 1.978 2.077 1.770 - 2TET C27 50 2.101 2.011 1.760 - 2TET C28 51 2.171 1.990 1.633 - 2TET C29 52 2.312 2.013 1.618 - 2TET C30 53 2.376 1.980 1.492 - 2TET C31 54 2.302 1.924 1.385 - 2TET O4 55 2.366 1.889 1.267 - 2TET C32 56 2.293 1.883 1.148 - 2TET C33 57 2.165 1.902 1.403 - 2TET C34 58 2.100 1.934 1.524 - 2TET C35 59 2.394 2.066 1.733 - 2TET C36 60 2.506 1.993 1.765 - 2TET C37 61 2.594 2.035 1.865 - 2TET C38 62 2.571 2.158 1.927 - 2TET C39 63 2.459 2.233 1.889 - 2TET C40 64 2.365 2.183 1.793 - 2TET C41 65 2.441 2.363 1.959 - 2TET N2 66 2.314 2.355 2.029 - 2TET C42 67 2.449 2.474 1.857 - 2TET C43 68 2.150 1.959 1.884 - 2TET C44 69 2.078 1.973 2.009 - 2TET H20 70 1.807 2.132 1.878 - 2TET H21 71 1.939 2.104 1.672 - 2TET H22 72 2.483 1.998 1.488 - 2TET H23 73 2.364 1.863 1.066 - 2TET H24 74 2.232 1.972 1.127 - 2TET H25 75 2.224 1.799 1.141 - 2TET H26 76 2.106 1.863 1.321 - 2TET H27 77 1.995 1.907 1.529 - 2TET H28 78 2.531 1.899 1.718 - 2TET H29 79 2.682 1.977 1.884 - 2TET H30 80 2.635 2.194 2.008 - 2TET H31 81 2.281 2.249 1.768 - 2TET H32 82 2.524 2.377 2.029 - 2TET H33 83 2.227 2.371 1.979 - 2TET H34 84 2.548 2.483 1.814 - 2TET H35 85 2.425 2.569 1.905 - 2TET H36 86 2.373 2.457 1.780 - 2TET H37 87 2.245 1.906 1.890 - 2TET H38 88 2.105 1.920 2.099 - 3TET C45 89 2.303 2.326 2.163 - 3TET O5 90 2.407 2.288 2.213 - 3TET C46 91 2.178 2.337 2.233 - 3TET C47 92 2.061 2.337 2.157 - 3TET C48 93 1.946 2.379 2.218 - 3TET C49 94 1.939 2.419 2.355 - 3TET C50 95 1.816 2.471 2.417 - 3TET C51 96 1.772 2.435 2.548 - 3TET C52 97 1.661 2.500 2.598 - 3TET C53 98 1.586 2.590 2.529 - 3TET O6 99 1.475 2.636 2.593 - 3TET C54 100 1.392 2.724 2.517 - 3TET C55 101 1.620 2.609 2.390 - 3TET C56 102 1.734 2.546 2.338 - 3TET C57 103 1.829 2.332 2.634 - 3TET C58 104 1.856 2.362 2.765 - 3TET C59 105 1.901 2.260 2.857 - 3TET C60 106 1.927 2.131 2.811 - 3TET C61 107 1.897 2.102 2.674 - 3TET C62 108 1.849 2.203 2.587 - 3TET C63 109 1.912 1.961 2.625 - 3TET N3 110 2.012 1.939 2.519 - 3TET C64 111 1.776 1.905 2.574 - 3TET C65 112 2.055 2.398 2.432 - 3TET C66 113 2.172 2.363 2.368 - 3TET H39 114 2.063 2.308 2.053 - 3TET H40 115 1.854 2.387 2.161 - 3TET H41 116 1.633 2.472 2.699 - 3TET H42 117 1.317 2.771 2.581 - 3TET H43 118 1.345 2.668 2.436 - 3TET H44 119 1.443 2.813 2.478 - 3TET H45 120 1.554 2.666 2.325 - 3TET H46 121 1.756 2.573 2.234 - 3TET H47 122 1.832 2.458 2.812 - 3TET H48 123 1.926 2.294 2.957 - 3TET H49 124 1.959 2.056 2.880 - 3TET H50 125 1.823 2.184 2.483 - 3TET H51 126 1.947 1.903 2.710 - 3TET H52 127 2.009 2.000 2.438 - 3TET H53 128 1.792 1.800 2.545 - 3TET H54 129 1.736 1.962 2.490 - 3TET H55 130 1.696 1.907 2.648 - 3TET H56 131 2.061 2.424 2.538 - 3TET H57 132 2.263 2.360 2.426 - 4TET C67 133 2.084 1.821 2.504 - 4TET O7 134 2.073 1.728 2.580 - 4TET C68 135 2.185 1.805 2.398 - 4TET C69 136 2.238 1.918 2.330 - 4TET C70 137 2.339 1.898 2.243 - 4TET C71 138 2.393 1.773 2.215 - 4TET C72 139 2.497 1.762 2.122 - 4TET C73 140 2.632 1.788 2.166 - 4TET C74 141 2.737 1.742 2.091 - 4TET C75 142 2.713 1.691 1.963 - 4TET O8 143 2.828 1.669 1.885 - 4TET C76 144 2.824 1.547 1.804 - 4TET C77 145 2.584 1.676 1.912 - 4TET C78 146 2.475 1.707 1.993 - 4TET C79 147 2.656 1.843 2.301 - 4TET C80 148 2.671 1.761 2.419 - 4TET C81 149 2.692 1.825 2.544 - 4TET C82 150 2.688 1.964 2.548 - 4TET C83 151 2.668 2.044 2.437 - 4TET C84 152 2.665 1.981 2.310 - 4TET C85 153 2.647 2.191 2.444 - 4TET N4 154 2.765 2.259 2.495 - 4TET C86 155 2.525 2.225 2.527 - 4TET C87 156 2.331 1.662 2.272 - 4TET C88 157 2.232 1.678 2.359 - 4TET H58 158 2.190 2.013 2.350 - 4TET H59 159 2.370 1.988 2.192 - 4TET H60 160 2.840 1.758 2.120 - 4TET H61 161 2.794 1.453 1.851 - 4TET H62 162 2.923 1.527 1.764 - 4TET H63 163 2.755 1.569 1.723 - 4TET H64 164 2.557 1.624 1.821 - 4TET H65 165 2.372 1.681 1.969 - 4TET H66 166 2.661 1.654 2.401 - 4TET H67 167 2.706 1.775 2.639 - 4TET H68 168 2.694 2.011 2.645 - 4TET H69 169 2.657 2.036 2.217 - 4TET H70 170 2.627 2.233 2.344 - 4TET H71 171 2.795 2.239 2.591 - 4TET H72 172 2.445 2.158 2.497 - 4TET H73 173 2.503 2.330 2.502 - 4TET H74 174 2.546 2.213 2.634 - 4TET H75 175 2.359 1.562 2.240 - 4TET H76 176 2.198 1.581 2.395 - 5CAP C89 177 2.117 2.653 1.953 - 5CAP O9 178 1.985 2.604 1.933 - 5CAP H77 179 2.121 2.754 1.995 - 5CAP H78 180 2.181 2.658 1.864 - 5CAP H79 181 2.164 2.572 2.009 - 6CAP C90 182 2.950 2.565 2.258 - 6CAP C91 183 2.957 2.418 2.216 - 6CAP C92 184 3.099 2.357 2.226 - 6CAP C93 185 2.906 2.410 2.073 - 6CAP O10 186 2.861 2.333 2.282 - 6CAP C94 187 2.862 2.312 2.414 - 6CAP O11 188 2.958 2.334 2.492 - 6CAP H80 189 3.002 2.571 2.355 - 6CAP H81 190 2.845 2.594 2.249 - 6CAP H82 191 3.008 2.626 2.187 - 6CAP H83 192 3.095 2.258 2.179 - 6CAP H84 193 3.132 2.339 2.329 - 6CAP H85 194 3.172 2.423 2.177 - 6CAP H86 195 2.808 2.458 2.071 - 6CAP H87 196 2.976 2.461 2.007 - 6CAP H88 197 2.897 2.305 2.045 - 4.33759 4.33759 4.33759 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38200.0 - 197 - 1TET C1 1 1.973 2.550 1.923 - 1TET O1 2 2.064 2.490 1.858 - 1TET C2 3 1.828 2.515 1.898 - 1TET C3 4 1.791 2.434 1.788 - 1TET C4 5 1.658 2.411 1.759 - 1TET C5 6 1.555 2.445 1.848 - 1TET C6 7 1.416 2.394 1.822 - 1TET C7 8 1.329 2.326 1.913 - 1TET C8 9 1.203 2.284 1.874 - 1TET C9 10 1.149 2.293 1.743 - 1TET O2 11 1.026 2.242 1.713 - 1TET C10 12 0.958 2.314 1.611 - 1TET C11 13 1.236 2.349 1.648 - 1TET C12 14 1.361 2.408 1.689 - 1TET C13 15 1.374 2.295 2.051 - 1TET C14 16 1.323 2.358 2.167 - 1TET C15 17 1.377 2.341 2.294 - 1TET C16 18 1.489 2.262 2.308 - 1TET C17 19 1.543 2.191 2.201 - 1TET C18 20 1.483 2.214 2.070 - 1TET C19 21 1.642 2.082 2.223 - 1TET N1 22 1.751 2.090 2.128 - 1TET C20 23 1.576 1.948 2.206 - 1TET C21 24 1.591 2.511 1.964 - 1TET C22 25 1.726 2.545 1.990 - 1TET H1 26 1.863 2.409 1.711 - 1TET H2 27 1.631 2.364 1.666 - 1TET H3 28 1.149 2.230 1.952 - 1TET H4 29 0.976 2.278 1.509 - 1TET H5 30 0.987 2.419 1.609 - 1TET H6 31 0.851 2.310 1.631 - 1TET H7 32 1.211 2.366 1.545 - 1TET H8 33 1.431 2.443 1.615 - 1TET H9 34 1.228 2.408 2.152 - 1TET H10 35 1.340 2.388 2.385 - 1TET H11 36 1.527 2.246 2.408 - 1TET H12 37 1.528 2.172 1.981 - 1TET H13 38 1.683 2.082 2.325 - 1TET H14 39 1.728 2.110 2.030 - 1TET H15 40 1.528 1.936 2.108 - 1TET H16 41 1.509 1.934 2.290 - 1TET H17 42 1.647 1.865 2.220 - 1TET H18 43 1.512 2.533 2.036 - 1TET H19 44 1.755 2.607 2.074 - 2TET C23 45 1.875 2.036 2.148 - 2TET O3 46 1.907 1.977 2.253 - 2TET C24 47 1.959 2.016 2.028 - 2TET C25 48 1.926 2.086 1.908 - 2TET C26 49 2.015 2.074 1.794 - 2TET C27 50 2.130 2.005 1.800 - 2TET C28 51 2.202 1.981 1.674 - 2TET C29 52 2.344 1.987 1.670 - 2TET C30 53 2.407 1.957 1.549 - 2TET C31 54 2.334 1.913 1.441 - 2TET O4 55 2.402 1.913 1.321 - 2TET C32 56 2.347 1.830 1.218 - 2TET C33 57 2.196 1.898 1.441 - 2TET C34 58 2.130 1.938 1.559 - 2TET C35 59 2.425 2.041 1.779 - 2TET C36 60 2.548 1.978 1.804 - 2TET C37 61 2.630 2.025 1.910 - 2TET C38 62 2.588 2.135 1.980 - 2TET C39 63 2.475 2.213 1.948 - 2TET C40 64 2.389 2.157 1.848 - 2TET C41 65 2.438 2.336 2.025 - 2TET N2 66 2.305 2.316 2.083 - 2TET C42 67 2.441 2.455 1.928 - 2TET C43 68 2.161 1.936 1.918 - 2TET C44 69 2.076 1.937 2.030 - 2TET H20 70 1.838 2.149 1.902 - 2TET H21 71 1.991 2.112 1.696 - 2TET H22 72 2.512 1.977 1.533 - 2TET H23 73 2.277 1.889 1.158 - 2TET H24 74 2.284 1.744 1.245 - 2TET H25 75 2.422 1.792 1.148 - 2TET H26 76 2.137 1.860 1.358 - 2TET H27 77 2.021 1.932 1.559 - 2TET H28 78 2.585 1.890 1.753 - 2TET H29 79 2.711 1.964 1.948 - 2TET H30 80 2.658 2.172 2.055 - 2TET H31 81 2.294 2.206 1.831 - 2TET H32 82 2.508 2.367 2.104 - 2TET H33 83 2.227 2.352 2.027 - 2TET H34 84 2.450 2.551 1.980 - 2TET H35 85 2.345 2.458 1.876 - 2TET H36 86 2.518 2.445 1.851 - 2TET H37 87 2.254 1.879 1.920 - 2TET H38 88 2.092 1.882 2.122 - 3TET C45 89 2.285 2.277 2.211 - 3TET O5 90 2.378 2.238 2.283 - 3TET C46 91 2.155 2.322 2.270 - 3TET C47 92 2.037 2.333 2.192 - 3TET C48 93 1.917 2.364 2.251 - 3TET C49 94 1.901 2.395 2.387 - 3TET C50 95 1.775 2.442 2.447 - 3TET C51 96 1.718 2.394 2.564 - 3TET C52 97 1.598 2.447 2.612 - 3TET C53 98 1.539 2.554 2.550 - 3TET O6 99 1.423 2.616 2.583 - 3TET C54 100 1.353 2.573 2.695 - 3TET C55 101 1.600 2.606 2.439 - 3TET C56 102 1.704 2.543 2.379 - 3TET C57 103 1.773 2.284 2.652 - 3TET C58 104 1.780 2.318 2.792 - 3TET C59 105 1.836 2.224 2.880 - 3TET C60 106 1.876 2.097 2.833 - 3TET C61 107 1.869 2.065 2.696 - 3TET C62 108 1.830 2.166 2.610 - 3TET C63 109 1.911 1.930 2.636 - 3TET N3 110 2.018 1.931 2.534 - 3TET C64 111 1.785 1.866 2.570 - 3TET C65 112 2.019 2.386 2.463 - 3TET C66 113 2.143 2.347 2.409 - 3TET H39 114 2.036 2.310 2.086 - 3TET H40 115 1.834 2.368 2.181 - 3TET H41 116 1.541 2.409 2.697 - 3TET H42 117 1.279 2.647 2.726 - 3TET H43 118 1.421 2.565 2.781 - 3TET H44 119 1.295 2.482 2.678 - 3TET H45 120 1.561 2.697 2.395 - 3TET H46 121 1.741 2.577 2.282 - 3TET H47 122 1.746 2.412 2.836 - 3TET H48 123 1.842 2.241 2.987 - 3TET H49 124 1.924 2.027 2.902 - 3TET H50 125 1.826 2.146 2.503 - 3TET H51 126 1.937 1.870 2.723 - 3TET H52 127 1.986 1.945 2.439 - 3TET H53 128 1.695 1.867 2.633 - 3TET H54 129 1.810 1.762 2.549 - 3TET H55 130 1.769 1.921 2.477 - 3TET H56 131 2.015 2.394 2.571 - 3TET H57 132 2.233 2.338 2.470 - 4TET C67 133 2.144 1.863 2.553 - 4TET O7 134 2.168 1.823 2.667 - 4TET C68 135 2.243 1.841 2.451 - 4TET C69 136 2.245 1.920 2.333 - 4TET C70 137 2.338 1.897 2.231 - 4TET C71 138 2.425 1.788 2.244 - 4TET C72 139 2.502 1.743 2.128 - 4TET C73 140 2.643 1.746 2.120 - 4TET C74 141 2.706 1.702 2.000 - 4TET C75 142 2.624 1.656 1.893 - 4TET O8 143 2.699 1.618 1.781 - 4TET C76 144 2.640 1.538 1.685 - 4TET C77 145 2.483 1.647 1.908 - 4TET C78 146 2.424 1.685 2.030 - 4TET C79 147 2.726 1.825 2.221 - 4TET C80 148 2.851 1.775 2.261 - 4TET C81 149 2.928 1.844 2.354 - 4TET C82 150 2.887 1.972 2.398 - 4TET C83 151 2.774 2.035 2.347 - 4TET C84 152 2.690 1.961 2.264 - 4TET C85 153 2.725 2.170 2.392 - 4TET N4 154 2.835 2.264 2.403 - 4TET C86 155 2.651 2.168 2.531 - 4TET C87 156 2.430 1.711 2.359 - 4TET C88 157 2.340 1.742 2.463 - 4TET H58 158 2.171 1.999 2.324 - 4TET H59 159 2.342 1.963 2.144 - 4TET H60 160 2.813 1.712 1.983 - 4TET H61 161 2.709 1.499 1.610 - 4TET H62 162 2.558 1.594 1.637 - 4TET H63 163 2.603 1.442 1.724 - 4TET H64 164 2.423 1.608 1.827 - 4TET H65 165 2.317 1.686 2.043 - 4TET H66 166 2.880 1.688 2.203 - 4TET H67 167 3.023 1.801 2.385 - 4TET H68 168 2.949 2.025 2.469 - 4TET H69 169 2.601 2.010 2.226 - 4TET H70 170 2.646 2.209 2.328 - 4TET H71 171 2.907 2.251 2.474 - 4TET H72 172 2.718 2.128 2.608 - 4TET H73 173 2.555 2.115 2.533 - 4TET H74 174 2.619 2.269 2.557 - 4TET H75 175 2.501 1.630 2.369 - 4TET H76 176 2.358 1.678 2.550 - 5CAP C89 177 2.128 2.685 2.051 - 5CAP O9 178 1.993 2.650 2.020 - 5CAP H77 179 2.126 2.787 2.087 - 5CAP H78 180 2.184 2.685 1.958 - 5CAP H79 181 2.166 2.616 2.127 - 6CAP C90 182 2.831 2.625 2.172 - 6CAP C91 183 2.863 2.489 2.110 - 6CAP C92 184 3.014 2.479 2.084 - 6CAP C93 185 2.785 2.480 1.981 - 6CAP O10 186 2.810 2.384 2.197 - 6CAP C94 187 2.868 2.362 2.317 - 6CAP O11 188 2.940 2.438 2.378 - 6CAP H80 189 2.838 2.702 2.095 - 6CAP H81 190 2.894 2.653 2.257 - 6CAP H82 191 2.728 2.630 2.208 - 6CAP H83 192 3.073 2.479 2.175 - 6CAP H84 193 3.042 2.563 2.021 - 6CAP H85 194 3.031 2.383 2.033 - 6CAP H86 195 2.776 2.373 1.956 - 6CAP H87 196 2.688 2.533 1.982 - 6CAP H88 197 2.838 2.515 1.892 - 4.31726 4.31726 4.31726 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38800.0 - 197 - 1TET C1 1 1.396 2.924 1.868 - 1TET O1 2 1.321 3.015 1.830 - 1TET C2 3 1.350 2.789 1.861 - 1TET C3 4 1.442 2.683 1.848 - 1TET C4 5 1.401 2.552 1.844 - 1TET C5 6 1.264 2.519 1.847 - 1TET C6 7 1.231 2.376 1.846 - 1TET C7 8 1.307 2.274 1.919 - 1TET C8 9 1.277 2.141 1.898 - 1TET C9 10 1.169 2.107 1.812 - 1TET O2 11 1.134 1.971 1.809 - 1TET C10 12 1.060 1.917 1.701 - 1TET C11 13 1.098 2.208 1.745 - 1TET C12 14 1.125 2.339 1.761 - 1TET C13 15 1.398 2.301 2.033 - 1TET C14 16 1.372 2.399 2.126 - 1TET C15 17 1.459 2.419 2.233 - 1TET C16 18 1.568 2.337 2.256 - 1TET C17 19 1.594 2.236 2.163 - 1TET C18 20 1.511 2.223 2.050 - 1TET C19 21 1.703 2.137 2.194 - 1TET N1 22 1.784 2.108 2.081 - 1TET C20 23 1.648 2.004 2.232 - 1TET C21 24 1.170 2.621 1.860 - 1TET C22 25 1.209 2.754 1.869 - 1TET H1 26 1.547 2.709 1.837 - 1TET H2 27 1.471 2.470 1.836 - 1TET H3 28 1.320 2.053 1.943 - 1TET H4 29 1.080 1.958 1.601 - 1TET H5 30 0.953 1.919 1.720 - 1TET H6 31 1.087 1.812 1.696 - 1TET H7 32 1.021 2.186 1.672 - 1TET H8 33 1.069 2.420 1.716 - 1TET H9 34 1.291 2.470 2.112 - 1TET H10 35 1.437 2.500 2.302 - 1TET H11 36 1.632 2.352 2.342 - 1TET H12 37 1.534 2.144 1.979 - 1TET H13 38 1.763 2.178 2.276 - 1TET H14 39 1.738 2.100 1.991 - 1TET H15 40 1.606 2.010 2.332 - 1TET H16 41 1.726 1.928 2.237 - 1TET H17 42 1.566 1.980 2.164 - 1TET H18 43 1.066 2.592 1.873 - 1TET H19 44 1.130 2.828 1.882 - 2TET C23 45 1.917 2.075 2.079 - 2TET O3 46 1.988 2.081 2.183 - 2TET C24 47 1.990 2.044 1.955 - 2TET C25 48 1.962 2.111 1.831 - 2TET C26 49 2.031 2.072 1.713 - 2TET C27 50 2.123 1.966 1.715 - 2TET C28 51 2.195 1.924 1.590 - 2TET C29 52 2.335 1.916 1.569 - 2TET C30 53 2.382 1.863 1.450 - 2TET C31 54 2.301 1.827 1.344 - 2TET O4 55 2.360 1.786 1.231 - 2TET C32 56 2.281 1.711 1.137 - 2TET C33 57 2.162 1.847 1.364 - 2TET C34 58 2.112 1.889 1.480 - 2TET C35 59 2.440 1.957 1.666 - 2TET C36 60 2.558 1.883 1.678 - 2TET C37 61 2.655 1.920 1.772 - 2TET C38 62 2.634 2.028 1.853 - 2TET C39 63 2.524 2.109 1.839 - 2TET C40 64 2.428 2.073 1.743 - 2TET C41 65 2.525 2.243 1.910 - 2TET N2 66 2.406 2.256 1.987 - 2TET C42 67 2.528 2.356 1.814 - 2TET C43 68 2.164 1.911 1.840 - 2TET C44 69 2.101 1.952 1.958 - 2TET H20 70 1.892 2.192 1.819 - 2TET H21 71 1.998 2.110 1.616 - 2TET H22 72 2.489 1.854 1.431 - 2TET H23 73 2.212 1.771 1.078 - 2TET H24 74 2.218 1.643 1.197 - 2TET H25 75 2.333 1.656 1.058 - 2TET H26 76 2.093 1.831 1.282 - 2TET H27 77 2.005 1.896 1.485 - 2TET H28 78 2.575 1.792 1.621 - 2TET H29 79 2.745 1.860 1.787 - 2TET H30 80 2.707 2.042 1.933 - 2TET H31 81 2.341 2.132 1.717 - 2TET H32 82 2.612 2.245 1.977 - 2TET H33 83 2.324 2.292 1.940 - 2TET H34 84 2.624 2.368 1.762 - 2TET H35 85 2.516 2.449 1.869 - 2TET H36 86 2.453 2.355 1.736 - 2TET H37 87 2.247 1.843 1.829 - 2TET H38 88 2.132 1.911 2.053 - 3TET C45 89 2.402 2.253 2.128 - 3TET O5 90 2.499 2.222 2.195 - 3TET C46 91 2.278 2.310 2.197 - 3TET C47 92 2.177 2.352 2.113 - 3TET C48 93 2.067 2.412 2.171 - 3TET C49 94 2.053 2.434 2.308 - 3TET C50 95 1.931 2.496 2.369 - 3TET C51 96 1.868 2.469 2.493 - 3TET C52 97 1.744 2.539 2.524 - 3TET C53 98 1.692 2.645 2.448 - 3TET O6 99 1.584 2.722 2.490 - 3TET C54 100 1.561 2.732 2.628 - 3TET C55 101 1.759 2.676 2.326 - 3TET C56 102 1.874 2.602 2.290 - 3TET C57 103 1.914 2.363 2.590 - 3TET C58 104 1.930 2.388 2.725 - 3TET C59 105 1.977 2.289 2.805 - 3TET C60 106 2.009 2.159 2.761 - 3TET C61 107 1.970 2.129 2.630 - 3TET C62 108 1.925 2.232 2.544 - 3TET C63 109 1.992 1.990 2.577 - 3TET N3 110 2.114 1.989 2.495 - 3TET C64 111 1.877 1.941 2.491 - 3TET C65 112 2.157 2.384 2.391 - 3TET C66 113 2.274 2.334 2.334 - 3TET H39 114 2.178 2.338 2.005 - 3TET H40 115 1.986 2.427 2.102 - 3TET H41 116 1.699 2.501 2.615 - 3TET H42 117 1.553 2.637 2.682 - 3TET H43 118 1.461 2.776 2.637 - 3TET H44 119 1.637 2.792 2.679 - 3TET H45 120 1.725 2.752 2.256 - 3TET H46 121 1.933 2.633 2.204 - 3TET H47 122 1.917 2.488 2.762 - 3TET H48 123 2.011 2.315 2.904 - 3TET H49 124 2.049 2.085 2.829 - 3TET H50 125 1.905 2.208 2.440 - 3TET H51 126 2.010 1.923 2.661 - 3TET H52 127 2.109 2.031 2.401 - 3TET H53 128 1.879 1.833 2.476 - 3TET H54 129 1.879 1.987 2.391 - 3TET H55 130 1.782 1.963 2.541 - 3TET H56 131 2.142 2.388 2.499 - 3TET H57 132 2.354 2.306 2.402 - 4TET C67 133 2.237 1.934 2.535 - 4TET O7 134 2.253 1.897 2.649 - 4TET C68 135 2.340 1.904 2.432 - 4TET C69 136 2.320 1.935 2.299 - 4TET C70 137 2.412 1.890 2.197 - 4TET C71 138 2.526 1.812 2.229 - 4TET C72 139 2.615 1.750 2.127 - 4TET C73 140 2.759 1.760 2.120 - 4TET C74 141 2.822 1.693 2.017 - 4TET C75 142 2.756 1.615 1.919 - 4TET O8 143 2.826 1.561 1.817 - 4TET C76 144 2.812 1.429 1.803 - 4TET C77 145 2.616 1.600 1.926 - 4TET C78 146 2.546 1.671 2.033 - 4TET C79 147 2.844 1.845 2.206 - 4TET C80 148 2.967 1.790 2.255 - 4TET C81 149 3.051 1.865 2.339 - 4TET C82 150 3.016 1.999 2.359 - 4TET C83 151 2.900 2.052 2.309 - 4TET C84 152 2.812 1.980 2.235 - 4TET C85 153 2.870 2.201 2.336 - 4TET N4 154 2.734 2.222 2.388 - 4TET C86 155 2.880 2.286 2.208 - 4TET C87 156 2.547 1.786 2.363 - 4TET C88 157 2.459 1.833 2.466 - 4TET H58 158 2.235 1.986 2.253 - 4TET H59 159 2.380 1.909 2.095 - 4TET H60 160 2.926 1.702 1.991 - 4TET H61 161 2.833 1.372 1.893 - 4TET H62 162 2.888 1.405 1.727 - 4TET H63 163 2.713 1.408 1.763 - 4TET H64 164 2.563 1.554 1.844 - 4TET H65 165 2.440 1.647 2.036 - 4TET H66 166 2.998 1.687 2.239 - 4TET H67 167 3.154 1.839 2.363 - 4TET H68 168 3.088 2.062 2.410 - 4TET H69 169 2.720 2.025 2.196 - 4TET H70 170 2.943 2.237 2.409 - 4TET H71 171 2.656 2.229 2.324 - 4TET H72 172 2.804 2.254 2.136 - 4TET H73 173 2.977 2.269 2.161 - 4TET H74 174 2.876 2.394 2.224 - 4TET H75 175 2.638 1.730 2.387 - 4TET H76 176 2.473 1.810 2.571 - 5CAP C89 177 1.571 3.074 1.922 - 5CAP O9 178 1.518 2.939 1.925 - 5CAP H77 179 1.492 3.145 1.947 - 5CAP H78 180 1.613 3.095 1.824 - 5CAP H79 181 1.649 3.092 1.996 - 6CAP C90 182 2.621 2.432 2.721 - 6CAP C91 183 2.539 2.308 2.683 - 6CAP C92 184 2.389 2.359 2.684 - 6CAP C93 185 2.561 2.193 2.781 - 6CAP O10 186 2.576 2.270 2.550 - 6CAP C94 187 2.705 2.228 2.520 - 6CAP O11 188 2.793 2.200 2.609 - 6CAP H80 189 2.579 2.480 2.810 - 6CAP H81 190 2.613 2.505 2.641 - 6CAP H82 191 2.727 2.412 2.741 - 6CAP H83 192 2.355 2.374 2.787 - 6CAP H84 193 2.334 2.276 2.637 - 6CAP H85 194 2.366 2.444 2.620 - 6CAP H86 195 2.506 2.217 2.873 - 6CAP H87 196 2.535 2.094 2.743 - 6CAP H88 197 2.665 2.188 2.815 - 4.31641 4.31641 4.31641 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 39600.0 - 197 - 1TET C1 1 2.000 2.507 1.911 - 1TET O1 2 2.079 2.426 1.870 - 1TET C2 3 1.853 2.479 1.888 - 1TET C3 4 1.817 2.386 1.790 - 1TET C4 5 1.673 2.373 1.758 - 1TET C5 6 1.577 2.433 1.847 - 1TET C6 7 1.436 2.402 1.831 - 1TET C7 8 1.353 2.345 1.929 - 1TET C8 9 1.218 2.323 1.899 - 1TET C9 10 1.167 2.351 1.770 - 1TET O2 11 1.034 2.327 1.754 - 1TET C10 12 1.007 2.243 1.641 - 1TET C11 13 1.249 2.398 1.667 - 1TET C12 14 1.383 2.424 1.694 - 1TET C13 15 1.405 2.316 2.068 - 1TET C14 16 1.364 2.393 2.176 - 1TET C15 17 1.409 2.368 2.304 - 1TET C16 18 1.493 2.258 2.327 - 1TET C17 19 1.543 2.182 2.222 - 1TET C18 20 1.508 2.222 2.092 - 1TET C19 21 1.638 2.067 2.253 - 1TET N1 22 1.718 2.031 2.136 - 1TET C20 23 1.560 1.945 2.294 - 1TET C21 24 1.624 2.520 1.945 - 1TET C22 25 1.759 2.552 1.956 - 1TET H1 26 1.889 2.331 1.730 - 1TET H2 27 1.641 2.315 1.671 - 1TET H3 28 1.159 2.272 1.974 - 1TET H4 29 0.992 2.305 1.553 - 1TET H5 30 0.913 2.192 1.665 - 1TET H6 31 1.082 2.166 1.618 - 1TET H7 32 1.218 2.418 1.565 - 1TET H8 33 1.446 2.465 1.616 - 1TET H9 34 1.295 2.478 2.167 - 1TET H10 35 1.381 2.421 2.393 - 1TET H11 36 1.519 2.234 2.429 - 1TET H12 37 1.554 2.174 2.005 - 1TET H13 38 1.703 2.101 2.334 - 1TET H14 39 1.673 2.045 2.045 - 1TET H15 40 1.501 1.917 2.206 - 1TET H16 41 1.493 1.971 2.375 - 1TET H17 42 1.617 1.853 2.311 - 1TET H18 43 1.553 2.572 2.010 - 1TET H19 44 1.785 2.634 2.024 - 2TET C23 45 1.856 2.002 2.132 - 2TET O3 46 1.913 1.964 2.231 - 2TET C24 47 1.913 2.003 1.997 - 2TET C25 48 1.856 2.063 1.883 - 2TET C26 49 1.924 2.055 1.756 - 2TET C27 50 2.050 1.988 1.740 - 2TET C28 51 2.117 1.981 1.611 - 2TET C29 52 2.257 1.990 1.603 - 2TET C30 53 2.311 1.967 1.475 - 2TET C31 54 2.237 1.949 1.357 - 2TET O4 55 2.302 1.919 1.239 - 2TET C32 56 2.250 1.970 1.119 - 2TET C33 57 2.095 1.944 1.369 - 2TET C34 58 2.042 1.968 1.493 - 2TET C35 59 2.355 2.017 1.712 - 2TET C36 60 2.470 1.937 1.716 - 2TET C37 61 2.570 1.960 1.806 - 2TET C38 62 2.561 2.070 1.895 - 2TET C39 63 2.441 2.143 1.898 - 2TET C40 64 2.339 2.118 1.806 - 2TET C41 65 2.434 2.251 2.004 - 2TET N2 66 2.308 2.235 2.077 - 2TET C42 67 2.443 2.394 1.949 - 2TET C43 68 2.098 1.926 1.856 - 2TET C44 69 2.036 1.930 1.982 - 2TET H20 70 1.758 2.108 1.882 - 2TET H21 71 1.888 2.107 1.668 - 2TET H22 72 2.419 1.956 1.468 - 2TET H23 73 2.157 1.918 1.095 - 2TET H24 74 2.315 1.949 1.034 - 2TET H25 75 2.232 2.078 1.130 - 2TET H26 76 2.037 1.917 1.282 - 2TET H27 77 1.935 1.956 1.507 - 2TET H28 78 2.487 1.845 1.659 - 2TET H29 79 2.657 1.895 1.806 - 2TET H30 80 2.644 2.092 1.960 - 2TET H31 81 2.249 2.179 1.807 - 2TET H32 82 2.517 2.241 2.075 - 2TET H33 83 2.226 2.210 2.024 - 2TET H34 84 2.531 2.406 1.886 - 2TET H35 85 2.435 2.465 2.032 - 2TET H36 86 2.358 2.410 1.882 - 2TET H37 87 2.185 1.863 1.868 - 2TET H38 88 2.078 1.880 2.068 - 3TET C45 89 2.293 2.270 2.209 - 3TET O5 90 2.391 2.303 2.276 - 3TET C46 91 2.159 2.286 2.274 - 3TET C47 92 2.042 2.297 2.194 - 3TET C48 93 1.917 2.333 2.250 - 3TET C49 94 1.909 2.366 2.384 - 3TET C50 95 1.791 2.434 2.446 - 3TET C51 96 1.732 2.387 2.568 - 3TET C52 97 1.622 2.455 2.619 - 3TET C53 98 1.566 2.564 2.558 - 3TET O6 99 1.463 2.620 2.623 - 3TET C54 100 1.370 2.701 2.545 - 3TET C55 101 1.618 2.605 2.439 - 3TET C56 102 1.727 2.545 2.386 - 3TET C57 103 1.782 2.274 2.649 - 3TET C58 104 1.784 2.282 2.789 - 3TET C59 105 1.829 2.174 2.865 - 3TET C60 106 1.879 2.057 2.814 - 3TET C61 107 1.886 2.046 2.675 - 3TET C62 108 1.836 2.153 2.595 - 3TET C63 109 1.924 1.912 2.618 - 3TET N3 110 2.029 1.915 2.523 - 3TET C64 111 1.799 1.844 2.554 - 3TET C65 112 2.020 2.355 2.463 - 3TET C66 113 2.143 2.310 2.406 - 3TET H39 114 2.061 2.293 2.088 - 3TET H40 115 1.822 2.347 2.200 - 3TET H41 116 1.581 2.427 2.715 - 3TET H42 117 1.411 2.801 2.540 - 3TET H43 118 1.274 2.707 2.598 - 3TET H44 119 1.354 2.670 2.442 - 3TET H45 120 1.577 2.683 2.375 - 3TET H46 121 1.762 2.583 2.290 - 3TET H47 122 1.752 2.370 2.844 - 3TET H48 123 1.826 2.180 2.973 - 3TET H49 124 1.911 1.981 2.885 - 3TET H50 125 1.843 2.140 2.488 - 3TET H51 126 1.952 1.847 2.701 - 3TET H52 127 2.018 1.903 2.423 - 3TET H53 128 1.769 1.907 2.471 - 3TET H54 129 1.715 1.833 2.623 - 3TET H55 130 1.820 1.740 2.525 - 3TET H56 131 2.029 2.371 2.570 - 3TET H57 132 2.227 2.301 2.474 - 4TET C67 133 2.163 1.897 2.560 - 4TET O7 134 2.189 1.887 2.678 - 4TET C68 135 2.261 1.870 2.448 - 4TET C69 136 2.239 1.908 2.313 - 4TET C70 137 2.342 1.892 2.213 - 4TET C71 138 2.458 1.817 2.244 - 4TET C72 139 2.555 1.768 2.142 - 4TET C73 140 2.694 1.793 2.150 - 4TET C74 141 2.773 1.730 2.056 - 4TET C75 142 2.724 1.652 1.952 - 4TET O8 143 2.817 1.598 1.860 - 4TET C76 144 2.769 1.527 1.743 - 4TET C77 145 2.581 1.641 1.940 - 4TET C78 146 2.502 1.702 2.034 - 4TET C79 147 2.750 1.885 2.253 - 4TET C80 148 2.858 1.832 2.330 - 4TET C81 149 2.910 1.907 2.438 - 4TET C82 150 2.856 2.025 2.478 - 4TET C83 151 2.745 2.083 2.406 - 4TET C84 152 2.698 2.006 2.296 - 4TET C85 153 2.672 2.212 2.447 - 4TET N4 154 2.772 2.308 2.490 - 4TET C86 155 2.577 2.191 2.560 - 4TET C87 156 2.468 1.768 2.374 - 4TET C88 157 2.379 1.802 2.473 - 4TET H58 158 2.148 1.961 2.284 - 4TET H59 159 2.329 1.923 2.110 - 4TET H60 160 2.880 1.755 2.058 - 4TET H61 161 2.851 1.504 1.676 - 4TET H62 162 2.698 1.586 1.684 - 4TET H63 163 2.725 1.433 1.778 - 4TET H64 164 2.531 1.600 1.852 - 4TET H65 165 2.398 1.697 2.008 - 4TET H66 166 2.909 1.739 2.305 - 4TET H67 167 2.990 1.856 2.491 - 4TET H68 168 2.903 2.072 2.565 - 4TET H69 169 2.614 2.049 2.242 - 4TET H70 170 2.609 2.244 2.363 - 4TET H71 171 2.799 2.318 2.587 - 4TET H72 172 2.500 2.117 2.537 - 4TET H73 173 2.535 2.290 2.580 - 4TET H74 174 2.633 2.160 2.649 - 4TET H75 175 2.553 1.705 2.398 - 4TET H76 176 2.392 1.763 2.573 - 5CAP C89 177 2.163 2.657 2.006 - 5CAP O9 178 2.027 2.623 1.981 - 5CAP H77 179 2.198 2.600 2.093 - 5CAP H78 180 2.188 2.763 2.017 - 5CAP H79 181 2.225 2.613 1.927 - 6CAP C90 182 2.866 2.640 2.208 - 6CAP C91 183 2.864 2.487 2.174 - 6CAP C92 184 3.012 2.439 2.153 - 6CAP C93 185 2.783 2.460 2.047 - 6CAP O10 186 2.795 2.404 2.279 - 6CAP C94 187 2.839 2.396 2.404 - 6CAP O11 188 2.927 2.463 2.451 - 6CAP H80 189 2.914 2.653 2.305 - 6CAP H81 190 2.763 2.676 2.222 - 6CAP H82 191 2.912 2.705 2.135 - 6CAP H83 192 3.073 2.474 2.237 - 6CAP H84 193 3.055 2.468 2.058 - 6CAP H85 194 3.009 2.329 2.146 - 6CAP H86 195 2.794 2.353 2.025 - 6CAP H87 196 2.676 2.466 2.069 - 6CAP H88 197 2.806 2.523 1.961 - 4.30666 4.30666 4.30666 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40000.0 - 197 - 1TET C1 1 1.962 2.500 1.856 - 1TET O1 2 2.039 2.437 1.788 - 1TET C2 3 1.815 2.472 1.862 - 1TET C3 4 1.756 2.392 1.765 - 1TET C4 5 1.618 2.381 1.753 - 1TET C5 6 1.535 2.435 1.848 - 1TET C6 7 1.391 2.402 1.841 - 1TET C7 8 1.318 2.364 1.958 - 1TET C8 9 1.180 2.357 1.954 - 1TET C9 10 1.105 2.382 1.838 - 1TET O2 11 0.969 2.372 1.854 - 1TET C10 12 0.895 2.368 1.731 - 1TET C11 13 1.180 2.405 1.722 - 1TET C12 14 1.323 2.419 1.727 - 1TET C13 15 1.376 2.331 2.091 - 1TET C14 16 1.337 2.390 2.208 - 1TET C15 17 1.398 2.359 2.330 - 1TET C16 18 1.503 2.261 2.330 - 1TET C17 19 1.545 2.195 2.212 - 1TET C18 20 1.485 2.239 2.095 - 1TET C19 21 1.649 2.084 2.221 - 1TET N1 22 1.749 2.092 2.116 - 1TET C20 23 1.579 1.944 2.222 - 1TET C21 24 1.589 2.509 1.949 - 1TET C22 25 1.729 2.533 1.959 - 1TET H1 26 1.820 2.344 1.692 - 1TET H2 27 1.578 2.326 1.669 - 1TET H3 28 1.117 2.324 2.037 - 1TET H4 29 0.893 2.457 1.669 - 1TET H5 30 0.791 2.351 1.763 - 1TET H6 31 0.934 2.284 1.673 - 1TET H7 32 1.125 2.422 1.629 - 1TET H8 33 1.371 2.447 1.634 - 1TET H9 34 1.257 2.464 2.203 - 1TET H10 35 1.359 2.400 2.423 - 1TET H11 36 1.540 2.233 2.427 - 1TET H12 37 1.509 2.187 2.002 - 1TET H13 38 1.697 2.089 2.319 - 1TET H14 39 1.722 2.128 2.023 - 1TET H15 40 1.531 1.934 2.124 - 1TET H16 41 1.500 1.934 2.297 - 1TET H17 42 1.651 1.861 2.231 - 1TET H18 43 1.520 2.555 2.019 - 1TET H19 44 1.770 2.589 2.042 - 2TET C23 45 1.878 2.032 2.120 - 2TET O3 46 1.926 1.998 2.230 - 2TET C24 47 1.961 2.018 2.000 - 2TET C25 48 1.941 2.102 1.886 - 2TET C26 49 2.023 2.085 1.777 - 2TET C27 50 2.125 1.982 1.775 - 2TET C28 51 2.197 1.959 1.654 - 2TET C29 52 2.336 1.968 1.642 - 2TET C30 53 2.398 1.932 1.519 - 2TET C31 54 2.322 1.900 1.412 - 2TET O4 55 2.386 1.856 1.300 - 2TET C32 56 2.317 1.779 1.208 - 2TET C33 57 2.189 1.901 1.423 - 2TET C34 58 2.124 1.924 1.542 - 2TET C35 59 2.422 2.024 1.750 - 2TET C36 60 2.539 1.954 1.790 - 2TET C37 61 2.625 2.016 1.888 - 2TET C38 62 2.586 2.135 1.956 - 2TET C39 63 2.468 2.205 1.919 - 2TET C40 64 2.392 2.148 1.820 - 2TET C41 65 2.430 2.335 1.991 - 2TET N2 66 2.293 2.330 2.052 - 2TET C42 67 2.440 2.448 1.888 - 2TET C43 68 2.149 1.908 1.892 - 2TET C44 69 2.067 1.928 2.006 - 2TET H20 70 1.857 2.169 1.876 - 2TET H21 71 2.012 2.154 1.694 - 2TET H22 72 2.506 1.937 1.507 - 2TET H23 73 2.225 1.824 1.170 - 2TET H24 74 2.287 1.687 1.260 - 2TET H25 75 2.378 1.755 1.121 - 2TET H26 76 2.124 1.883 1.338 - 2TET H27 77 2.016 1.907 1.545 - 2TET H28 78 2.575 1.862 1.747 - 2TET H29 79 2.721 1.971 1.910 - 2TET H30 80 2.649 2.183 2.031 - 2TET H31 81 2.301 2.203 1.798 - 2TET H32 82 2.505 2.363 2.064 - 2TET H33 83 2.207 2.308 2.000 - 2TET H34 84 2.539 2.470 1.847 - 2TET H35 85 2.406 2.542 1.932 - 2TET H36 86 2.378 2.428 1.800 - 2TET H37 87 2.226 1.831 1.887 - 2TET H38 88 2.089 1.865 2.091 - 3TET C45 89 2.278 2.299 2.191 - 3TET O5 90 2.376 2.290 2.258 - 3TET C46 91 2.152 2.315 2.252 - 3TET C47 92 2.031 2.322 2.181 - 3TET C48 93 1.906 2.348 2.243 - 3TET C49 94 1.905 2.378 2.380 - 3TET C50 95 1.786 2.425 2.451 - 3TET C51 96 1.724 2.369 2.566 - 3TET C52 97 1.607 2.430 2.620 - 3TET C53 98 1.549 2.546 2.563 - 3TET O6 99 1.438 2.593 2.628 - 3TET C54 100 1.371 2.713 2.584 - 3TET C55 101 1.607 2.596 2.448 - 3TET C56 102 1.719 2.537 2.385 - 3TET C57 103 1.790 2.262 2.642 - 3TET C58 104 1.798 2.272 2.781 - 3TET C59 105 1.839 2.166 2.863 - 3TET C60 106 1.873 2.047 2.800 - 3TET C61 107 1.871 2.033 2.659 - 3TET C62 108 1.831 2.142 2.582 - 3TET C63 109 1.904 1.901 2.597 - 3TET N3 110 2.020 1.911 2.509 - 3TET C64 111 1.793 1.845 2.511 - 3TET C65 112 2.020 2.360 2.454 - 3TET C66 113 2.138 2.320 2.391 - 3TET H39 114 2.034 2.320 2.073 - 3TET H40 115 1.815 2.349 2.185 - 3TET H41 116 1.565 2.394 2.714 - 3TET H42 117 1.322 2.709 2.486 - 3TET H43 118 1.440 2.797 2.574 - 3TET H44 119 1.299 2.734 2.663 - 3TET H45 120 1.579 2.695 2.413 - 3TET H46 121 1.754 2.577 2.291 - 3TET H47 122 1.765 2.360 2.836 - 3TET H48 123 1.833 2.172 2.970 - 3TET H49 124 1.905 1.964 2.862 - 3TET H50 125 1.828 2.141 2.473 - 3TET H51 126 1.917 1.828 2.679 - 3TET H52 127 2.008 1.956 2.417 - 3TET H53 128 1.701 1.830 2.569 - 3TET H54 129 1.825 1.753 2.460 - 3TET H55 130 1.767 1.915 2.431 - 3TET H56 131 2.022 2.373 2.562 - 3TET H57 132 2.223 2.288 2.451 - 4TET C67 133 2.140 1.846 2.528 - 4TET O7 134 2.156 1.796 2.640 - 4TET C68 135 2.243 1.824 2.426 - 4TET C69 136 2.259 1.900 2.310 - 4TET C70 137 2.366 1.878 2.220 - 4TET C71 138 2.450 1.776 2.238 - 4TET C72 139 2.557 1.737 2.142 - 4TET C73 140 2.691 1.774 2.148 - 4TET C74 141 2.777 1.740 2.040 - 4TET C75 142 2.736 1.668 1.929 - 4TET O8 143 2.828 1.636 1.830 - 4TET C76 144 2.776 1.596 1.704 - 4TET C77 145 2.596 1.628 1.930 - 4TET C78 146 2.509 1.662 2.033 - 4TET C79 147 2.745 1.841 2.267 - 4TET C80 148 2.845 1.786 2.345 - 4TET C81 149 2.893 1.860 2.451 - 4TET C82 150 2.838 1.988 2.480 - 4TET C83 151 2.746 2.050 2.399 - 4TET C84 152 2.705 1.971 2.290 - 4TET C85 153 2.682 2.184 2.421 - 4TET N4 154 2.772 2.282 2.461 - 4TET C86 155 2.574 2.159 2.525 - 4TET C87 156 2.436 1.690 2.346 - 4TET C88 157 2.327 1.718 2.440 - 4TET H58 158 2.207 1.994 2.302 - 4TET H59 159 2.370 1.944 2.133 - 4TET H60 160 2.876 1.785 2.044 - 4TET H61 161 2.692 1.656 1.668 - 4TET H62 162 2.745 1.490 1.706 - 4TET H63 163 2.852 1.607 1.627 - 4TET H64 164 2.541 1.569 1.857 - 4TET H65 165 2.403 1.642 2.013 - 4TET H66 166 2.879 1.684 2.331 - 4TET H67 167 2.978 1.825 2.507 - 4TET H68 168 2.869 2.040 2.570 - 4TET H69 169 2.642 2.009 2.210 - 4TET H70 170 2.626 2.217 2.333 - 4TET H71 171 2.769 2.308 2.559 - 4TET H72 172 2.521 2.249 2.558 - 4TET H73 173 2.623 2.113 2.612 - 4TET H74 174 2.505 2.087 2.480 - 4TET H75 175 2.510 1.611 2.359 - 4TET H76 176 2.318 1.645 2.519 - 5CAP C89 177 2.119 2.675 1.924 - 5CAP O9 178 1.995 2.601 1.939 - 5CAP H77 179 2.202 2.617 1.966 - 5CAP H78 180 2.115 2.771 1.977 - 5CAP H79 181 2.132 2.704 1.820 - 6CAP C90 182 2.784 2.604 2.176 - 6CAP C91 183 2.878 2.482 2.165 - 6CAP C92 184 3.026 2.512 2.188 - 6CAP C93 185 2.861 2.446 2.013 - 6CAP O10 186 2.827 2.371 2.245 - 6CAP C94 187 2.821 2.386 2.380 - 6CAP O11 188 2.869 2.481 2.450 - 6CAP H80 189 2.819 2.683 2.109 - 6CAP H81 190 2.772 2.638 2.280 - 6CAP H82 191 2.682 2.578 2.146 - 6CAP H83 192 3.071 2.572 2.108 - 6CAP H84 193 3.077 2.415 2.188 - 6CAP H85 194 3.050 2.567 2.280 - 6CAP H86 195 2.904 2.524 1.950 - 6CAP H87 196 2.911 2.353 1.988 - 6CAP H88 197 2.758 2.426 1.981 - 4.32344 4.32344 4.32344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42200.0 - 197 - 1TET C1 1 1.705 2.303 1.694 - 1TET O1 2 1.773 2.305 1.594 - 1TET C2 3 1.649 2.168 1.732 - 1TET C3 4 1.700 2.048 1.676 - 1TET C4 5 1.655 1.923 1.723 - 1TET C5 6 1.555 1.915 1.820 - 1TET C6 7 1.493 1.779 1.859 - 1TET C7 8 1.439 1.748 1.986 - 1TET C8 9 1.366 1.629 2.013 - 1TET C9 10 1.349 1.540 1.910 - 1TET O2 11 1.284 1.429 1.941 - 1TET C10 12 1.269 1.325 1.843 - 1TET C11 13 1.408 1.561 1.783 - 1TET C12 14 1.476 1.679 1.760 - 1TET C13 15 1.468 1.839 2.099 - 1TET C14 16 1.363 1.877 2.185 - 1TET C15 17 1.396 1.950 2.295 - 1TET C16 18 1.529 2.003 2.316 - 1TET C17 19 1.627 1.971 2.226 - 1TET C18 20 1.598 1.882 2.122 - 1TET C19 21 1.769 2.013 2.243 - 1TET N1 22 1.810 2.084 2.124 - 1TET C20 23 1.857 1.887 2.267 - 1TET C21 24 1.498 2.034 1.865 - 1TET C22 25 1.545 2.154 1.826 - 1TET H1 26 1.774 2.046 1.597 - 1TET H2 27 1.707 1.835 1.685 - 1TET H3 28 1.328 1.616 2.114 - 1TET H4 29 1.193 1.255 1.879 - 1TET H5 30 1.366 1.274 1.836 - 1TET H6 31 1.243 1.365 1.745 - 1TET H7 32 1.397 1.490 1.701 - 1TET H8 33 1.516 1.698 1.660 - 1TET H9 34 1.269 1.832 2.153 - 1TET H10 35 1.316 1.974 2.364 - 1TET H11 36 1.547 2.066 2.402 - 1TET H12 37 1.671 1.846 2.050 - 1TET H13 38 1.777 2.076 2.333 - 1TET H14 39 1.776 2.050 2.034 - 1TET H15 40 1.819 1.830 2.351 - 1TET H16 41 1.957 1.925 2.290 - 1TET H17 42 1.861 1.830 2.173 - 1TET H18 43 1.413 2.038 1.933 - 1TET H19 44 1.507 2.242 1.878 - 2TET C23 45 1.891 2.198 2.119 - 2TET O3 46 1.905 2.263 2.225 - 2TET C24 47 1.953 2.239 1.992 - 2TET C25 48 1.985 2.375 1.971 - 2TET C26 49 2.054 2.415 1.853 - 2TET C27 50 2.074 2.321 1.749 - 2TET C28 51 2.140 2.363 1.622 - 2TET C29 52 2.249 2.297 1.562 - 2TET C30 53 2.292 2.335 1.433 - 2TET C31 54 2.239 2.442 1.367 - 2TET O4 55 2.291 2.468 1.245 - 2TET C32 56 2.203 2.537 1.155 - 2TET C33 57 2.135 2.512 1.428 - 2TET C34 58 2.079 2.466 1.547 - 2TET C35 59 2.326 2.194 1.632 - 2TET C36 60 2.338 2.067 1.586 - 2TET C37 61 2.412 1.968 1.658 - 2TET C38 62 2.467 2.000 1.783 - 2TET C39 63 2.463 2.133 1.829 - 2TET C40 64 2.392 2.226 1.749 - 2TET C41 65 2.537 2.174 1.958 - 2TET N2 66 2.449 2.278 2.018 - 2TET C42 67 2.676 2.221 1.921 - 2TET C43 68 2.035 2.189 1.765 - 2TET C44 69 1.988 2.149 1.894 - 2TET H20 70 1.961 2.456 2.040 - 2TET H21 71 2.096 2.515 1.851 - 2TET H22 72 2.378 2.284 1.390 - 2TET H23 73 2.178 2.637 1.192 - 2TET H24 74 2.115 2.477 1.133 - 2TET H25 75 2.257 2.550 1.061 - 2TET H26 76 2.092 2.606 1.392 - 2TET H27 77 1.987 2.512 1.583 - 2TET H28 78 2.303 2.039 1.488 - 2TET H29 79 2.430 1.872 1.612 - 2TET H30 80 2.512 1.923 1.845 - 2TET H31 81 2.390 2.332 1.772 - 2TET H32 82 2.548 2.091 2.028 - 2TET H33 83 2.379 2.325 1.962 - 2TET H34 84 2.668 2.291 1.837 - 2TET H35 85 2.741 2.135 1.903 - 2TET H36 86 2.711 2.278 2.008 - 2TET H37 87 2.047 2.120 1.682 - 2TET H38 88 1.962 2.045 1.910 - 3TET C45 89 2.445 2.306 2.155 - 3TET O5 90 2.513 2.231 2.228 - 3TET C46 91 2.361 2.422 2.201 - 3TET C47 92 2.288 2.505 2.117 - 3TET C48 93 2.214 2.619 2.168 - 3TET C49 94 2.223 2.644 2.308 - 3TET C50 95 2.160 2.769 2.350 - 3TET C51 96 2.079 2.778 2.464 - 3TET C52 97 2.021 2.902 2.494 - 3TET C53 98 2.034 3.010 2.415 - 3TET O6 99 1.974 3.125 2.450 - 3TET C54 100 1.961 3.230 2.354 - 3TET C55 101 2.109 2.994 2.296 - 3TET C56 102 2.169 2.880 2.266 - 3TET C57 103 2.052 2.670 2.560 - 3TET C58 104 2.077 2.693 2.699 - 3TET C59 105 2.048 2.585 2.786 - 3TET C60 106 2.009 2.463 2.741 - 3TET C61 107 1.972 2.445 2.611 - 3TET C62 108 1.990 2.547 2.518 - 3TET C63 109 1.912 2.311 2.578 - 3TET N3 110 1.994 2.228 2.488 - 3TET C64 111 1.766 2.322 2.529 - 3TET C65 112 2.297 2.558 2.391 - 3TET C66 113 2.361 2.446 2.340 - 3TET H39 114 2.281 2.501 2.008 - 3TET H40 115 2.165 2.684 2.097 - 3TET H41 116 1.963 2.903 2.586 - 3TET H42 117 1.903 3.192 2.269 - 3TET H43 118 2.061 3.254 2.316 - 3TET H44 119 1.921 3.325 2.392 - 3TET H45 120 2.119 3.079 2.231 - 3TET H46 121 2.225 2.878 2.172 - 3TET H47 122 2.127 2.782 2.732 - 3TET H48 123 2.074 2.600 2.890 - 3TET H49 124 1.994 2.381 2.812 - 3TET H50 125 1.964 2.531 2.414 - 3TET H51 126 1.897 2.252 2.669 - 3TET H52 127 1.985 2.240 2.387 - 3TET H53 128 1.698 2.360 2.606 - 3TET H54 129 1.737 2.222 2.497 - 3TET H55 130 1.769 2.399 2.451 - 3TET H56 131 2.294 2.572 2.499 - 3TET H57 132 2.406 2.371 2.404 - 4TET C67 133 2.069 2.122 2.532 - 4TET O7 134 2.063 2.088 2.647 - 4TET C68 135 2.146 2.042 2.432 - 4TET C69 136 2.169 2.090 2.301 - 4TET C70 137 2.226 2.012 2.198 - 4TET C71 138 2.280 1.889 2.222 - 4TET C72 139 2.335 1.802 2.120 - 4TET C73 140 2.454 1.725 2.128 - 4TET C74 141 2.486 1.638 2.019 - 4TET C75 142 2.403 1.617 1.907 - 4TET O8 143 2.448 1.536 1.807 - 4TET C76 144 2.390 1.546 1.678 - 4TET C77 145 2.285 1.695 1.901 - 4TET C78 146 2.255 1.787 2.007 - 4TET C79 147 2.556 1.737 2.238 - 4TET C80 148 2.612 1.622 2.301 - 4TET C81 149 2.701 1.643 2.408 - 4TET C82 150 2.758 1.768 2.426 - 4TET C83 151 2.707 1.881 2.365 - 4TET C84 152 2.600 1.868 2.271 - 4TET C85 153 2.769 2.022 2.403 - 4TET N4 154 2.659 2.118 2.442 - 4TET C86 155 2.836 2.086 2.279 - 4TET C87 156 2.271 1.842 2.360 - 4TET C88 157 2.200 1.922 2.456 - 4TET H58 158 2.140 2.191 2.274 - 4TET H59 159 2.234 2.048 2.096 - 4TET H60 160 2.583 1.589 2.013 - 4TET H61 161 2.290 1.503 1.677 - 4TET H62 162 2.452 1.487 1.608 - 4TET H63 163 2.394 1.647 1.636 - 4TET H64 164 2.207 1.679 1.827 - 4TET H65 165 2.158 1.833 2.002 - 4TET H66 166 2.584 1.523 2.266 - 4TET H67 167 2.750 1.560 2.459 - 4TET H68 168 2.832 1.784 2.504 - 4TET H69 169 2.558 1.955 2.219 - 4TET H70 170 2.839 2.011 2.486 - 4TET H71 171 2.608 2.159 2.364 - 4TET H72 172 2.866 2.188 2.305 - 4TET H73 173 2.775 2.089 2.189 - 4TET H74 174 2.924 2.029 2.248 - 4TET H75 175 2.318 1.754 2.403 - 4TET H76 176 2.193 1.880 2.556 - 5CAP C89 177 1.722 2.537 1.712 - 5CAP O9 178 1.671 2.415 1.766 - 5CAP H77 179 1.714 2.545 1.603 - 5CAP H78 180 1.829 2.536 1.738 - 5CAP H79 181 1.681 2.629 1.753 - 6CAP C90 182 2.391 2.150 2.800 - 6CAP C91 183 2.460 2.257 2.710 - 6CAP C92 184 2.572 2.325 2.785 - 6CAP C93 185 2.358 2.370 2.688 - 6CAP O10 186 2.504 2.219 2.578 - 6CAP C94 187 2.603 2.130 2.564 - 6CAP O11 188 2.633 2.045 2.643 - 6CAP H80 189 2.473 2.095 2.848 - 6CAP H81 190 2.324 2.087 2.741 - 6CAP H82 191 2.330 2.188 2.881 - 6CAP H83 192 2.618 2.411 2.736 - 6CAP H84 193 2.657 2.258 2.799 - 6CAP H85 194 2.530 2.361 2.879 - 6CAP H86 195 2.308 2.389 2.784 - 6CAP H87 196 2.407 2.458 2.646 - 6CAP H88 197 2.291 2.336 2.609 - 4.35014 4.35014 4.35014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 43200.0 - 197 - 1TET C1 1 1.693 2.341 1.693 - 1TET O1 2 1.767 2.360 1.598 - 1TET C2 3 1.650 2.204 1.714 - 1TET C3 4 1.713 2.092 1.662 - 1TET C4 5 1.663 1.964 1.684 - 1TET C5 6 1.550 1.942 1.765 - 1TET C6 7 1.503 1.804 1.795 - 1TET C7 8 1.465 1.768 1.924 - 1TET C8 9 1.412 1.648 1.957 - 1TET C9 10 1.400 1.548 1.858 - 1TET O2 11 1.345 1.424 1.882 - 1TET C10 12 1.356 1.365 2.014 - 1TET C11 13 1.442 1.582 1.721 - 1TET C12 14 1.497 1.707 1.696 - 1TET C13 15 1.477 1.866 2.039 - 1TET C14 16 1.364 1.917 2.102 - 1TET C15 17 1.376 1.997 2.211 - 1TET C16 18 1.500 2.041 2.260 - 1TET C17 19 1.617 1.994 2.199 - 1TET C18 20 1.602 1.908 2.085 - 1TET C19 21 1.753 2.049 2.239 - 1TET N1 22 1.829 2.083 2.118 - 1TET C20 23 1.828 1.944 2.321 - 1TET C21 24 1.483 2.055 1.817 - 1TET C22 25 1.533 2.184 1.788 - 1TET H1 26 1.804 2.111 1.606 - 1TET H2 27 1.720 1.878 1.650 - 1TET H3 28 1.377 1.617 2.055 - 1TET H4 29 1.455 1.389 2.053 - 1TET H5 30 1.348 1.256 2.009 - 1TET H6 31 1.283 1.399 2.087 - 1TET H7 32 1.423 1.509 1.644 - 1TET H8 33 1.528 1.729 1.595 - 1TET H9 34 1.264 1.887 2.073 - 1TET H10 35 1.283 2.030 2.256 - 1TET H11 36 1.510 2.107 2.346 - 1TET H12 37 1.693 1.870 2.039 - 1TET H13 38 1.741 2.140 2.299 - 1TET H14 39 1.813 2.026 2.037 - 1TET H15 40 1.762 1.902 2.399 - 1TET H16 41 1.911 1.993 2.372 - 1TET H17 42 1.856 1.852 2.269 - 1TET H18 43 1.397 2.051 1.882 - 1TET H19 44 1.479 2.270 1.826 - 2TET C23 45 1.901 2.200 2.101 - 2TET O3 46 1.949 2.267 2.194 - 2TET C24 47 1.956 2.233 1.966 - 2TET C25 48 1.988 2.364 1.936 - 2TET C26 49 2.048 2.398 1.814 - 2TET C27 50 2.077 2.298 1.721 - 2TET C28 51 2.144 2.333 1.592 - 2TET C29 52 2.262 2.269 1.548 - 2TET C30 53 2.314 2.303 1.422 - 2TET C31 54 2.250 2.398 1.338 - 2TET O4 55 2.297 2.446 1.222 - 2TET C32 56 2.423 2.399 1.170 - 2TET C33 57 2.136 2.455 1.387 - 2TET C34 58 2.078 2.425 1.508 - 2TET C35 59 2.339 2.174 1.627 - 2TET C36 60 2.360 2.038 1.587 - 2TET C37 61 2.418 1.951 1.680 - 2TET C38 62 2.472 1.993 1.803 - 2TET C39 63 2.461 2.128 1.838 - 2TET C40 64 2.388 2.215 1.753 - 2TET C41 65 2.520 2.181 1.969 - 2TET N2 66 2.432 2.288 2.026 - 2TET C42 67 2.657 2.236 1.940 - 2TET C43 68 2.055 2.161 1.750 - 2TET C44 69 1.996 2.133 1.870 - 2TET H20 70 1.972 2.443 2.007 - 2TET H21 71 2.069 2.503 1.791 - 2TET H22 72 2.406 2.261 1.382 - 2TET H23 73 2.445 2.473 1.093 - 2TET H24 74 2.413 2.295 1.137 - 2TET H25 75 2.499 2.397 1.248 - 2TET H26 76 2.109 2.533 1.316 - 2TET H27 77 1.985 2.471 1.537 - 2TET H28 78 2.327 2.002 1.490 - 2TET H29 79 2.434 1.845 1.661 - 2TET H30 80 2.514 1.919 1.871 - 2TET H31 81 2.376 2.315 1.793 - 2TET H32 82 2.530 2.099 2.042 - 2TET H33 83 2.368 2.330 1.959 - 2TET H34 84 2.705 2.297 2.019 - 2TET H35 85 2.668 2.299 1.851 - 2TET H36 86 2.720 2.149 1.923 - 2TET H37 87 2.071 2.079 1.681 - 2TET H38 88 1.982 2.029 1.894 - 3TET C45 89 2.435 2.326 2.161 - 3TET O5 90 2.513 2.271 2.236 - 3TET C46 91 2.353 2.437 2.209 - 3TET C47 92 2.259 2.502 2.125 - 3TET C48 93 2.178 2.612 2.166 - 3TET C49 94 2.192 2.662 2.297 - 3TET C50 95 2.095 2.766 2.337 - 3TET C51 96 2.025 2.771 2.462 - 3TET C52 97 1.954 2.886 2.499 - 3TET C53 98 1.946 3.001 2.415 - 3TET O6 99 1.890 3.119 2.449 - 3TET C54 100 1.844 3.134 2.585 - 3TET C55 101 2.021 2.993 2.297 - 3TET C56 102 2.090 2.879 2.255 - 3TET C57 103 2.024 2.662 2.562 - 3TET C58 104 2.056 2.690 2.696 - 3TET C59 105 2.055 2.587 2.792 - 3TET C60 106 2.021 2.461 2.757 - 3TET C61 107 1.973 2.436 2.626 - 3TET C62 108 1.977 2.532 2.527 - 3TET C63 109 1.929 2.296 2.588 - 3TET N3 110 2.022 2.236 2.497 - 3TET C64 111 1.794 2.303 2.516 - 3TET C65 112 2.281 2.594 2.381 - 3TET C66 113 2.367 2.487 2.336 - 3TET H39 114 2.245 2.464 2.024 - 3TET H40 115 2.103 2.658 2.104 - 3TET H41 116 1.910 2.883 2.598 - 3TET H42 117 1.806 3.236 2.591 - 3TET H43 118 1.922 3.123 2.660 - 3TET H44 119 1.758 3.071 2.607 - 3TET H45 120 2.023 3.076 2.228 - 3TET H46 121 2.147 2.877 2.163 - 3TET H47 122 2.096 2.786 2.724 - 3TET H48 123 2.084 2.606 2.895 - 3TET H49 124 2.025 2.387 2.836 - 3TET H50 125 1.949 2.507 2.425 - 3TET H51 126 1.919 2.228 2.674 - 3TET H52 127 2.011 2.249 2.396 - 3TET H53 128 1.795 2.340 2.414 - 3TET H54 129 1.733 2.368 2.579 - 3TET H55 130 1.744 2.206 2.521 - 3TET H56 131 2.280 2.616 2.487 - 3TET H57 132 2.441 2.445 2.403 - 4TET C67 133 2.093 2.120 2.530 - 4TET O7 134 2.099 2.081 2.643 - 4TET C68 135 2.172 2.052 2.426 - 4TET C69 136 2.193 2.108 2.299 - 4TET C70 137 2.245 2.027 2.199 - 4TET C71 138 2.276 1.888 2.218 - 4TET C72 139 2.318 1.802 2.110 - 4TET C73 140 2.436 1.728 2.101 - 4TET C74 141 2.465 1.656 1.980 - 4TET C75 142 2.375 1.653 1.877 - 4TET O8 143 2.415 1.597 1.755 - 4TET C76 144 2.319 1.490 1.722 - 4TET C77 145 2.259 1.730 1.879 - 4TET C78 146 2.228 1.805 1.998 - 4TET C79 147 2.543 1.738 2.201 - 4TET C80 148 2.616 1.630 2.240 - 4TET C81 149 2.728 1.638 2.323 - 4TET C82 150 2.771 1.761 2.375 - 4TET C83 151 2.701 1.880 2.338 - 4TET C84 152 2.589 1.863 2.253 - 4TET C85 153 2.747 2.016 2.391 - 4TET N4 154 2.621 2.087 2.430 - 4TET C86 155 2.817 2.084 2.275 - 4TET C87 156 2.271 1.842 2.352 - 4TET C88 157 2.216 1.919 2.455 - 4TET H58 158 2.173 2.213 2.278 - 4TET H59 159 2.257 2.063 2.098 - 4TET H60 160 2.552 1.591 1.964 - 4TET H61 161 2.238 1.478 1.793 - 4TET H62 162 2.369 1.392 1.725 - 4TET H63 163 2.276 1.505 1.623 - 4TET H64 164 2.198 1.741 1.790 - 4TET H65 165 2.138 1.865 1.993 - 4TET H66 166 2.592 1.532 2.201 - 4TET H67 167 2.781 1.548 2.352 - 4TET H68 168 2.861 1.767 2.434 - 4TET H69 169 2.535 1.948 2.213 - 4TET H70 170 2.818 2.007 2.474 - 4TET H71 171 2.585 2.153 2.361 - 4TET H72 172 2.754 2.094 2.185 - 4TET H73 173 2.910 2.031 2.257 - 4TET H74 174 2.852 2.182 2.310 - 4TET H75 175 2.295 1.738 2.376 - 4TET H76 176 2.196 1.875 2.553 - 5CAP C89 177 1.718 2.562 1.778 - 5CAP O9 178 1.655 2.430 1.784 - 5CAP H77 179 1.826 2.550 1.779 - 5CAP H78 180 1.679 2.632 1.851 - 5CAP H79 181 1.689 2.617 1.687 - 6CAP C90 182 2.418 2.160 2.783 - 6CAP C91 183 2.475 2.278 2.700 - 6CAP C92 184 2.590 2.342 2.791 - 6CAP C93 185 2.362 2.378 2.681 - 6CAP O10 186 2.512 2.238 2.571 - 6CAP C94 187 2.602 2.129 2.557 - 6CAP O11 188 2.672 2.077 2.649 - 6CAP H80 189 2.371 2.086 2.718 - 6CAP H81 190 2.348 2.198 2.858 - 6CAP H82 191 2.496 2.106 2.839 - 6CAP H83 192 2.637 2.418 2.729 - 6CAP H84 193 2.668 2.269 2.815 - 6CAP H85 194 2.553 2.396 2.878 - 6CAP H86 195 2.304 2.405 2.770 - 6CAP H87 196 2.405 2.470 2.640 - 6CAP H88 197 2.284 2.344 2.612 - 4.32148 4.32148 4.32148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 43600.0 - 197 - 1TET C1 1 2.009 2.527 1.937 - 1TET O1 2 2.089 2.459 1.873 - 1TET C2 3 1.867 2.490 1.915 - 1TET C3 4 1.831 2.425 1.795 - 1TET C4 5 1.694 2.394 1.771 - 1TET C5 6 1.595 2.432 1.868 - 1TET C6 7 1.453 2.403 1.834 - 1TET C7 8 1.361 2.359 1.931 - 1TET C8 9 1.226 2.344 1.897 - 1TET C9 10 1.178 2.360 1.764 - 1TET O2 11 1.050 2.325 1.734 - 1TET C10 12 0.982 2.407 1.639 - 1TET C11 13 1.275 2.389 1.667 - 1TET C12 14 1.409 2.416 1.700 - 1TET C13 15 1.395 2.324 2.074 - 1TET C14 16 1.342 2.399 2.188 - 1TET C15 17 1.391 2.371 2.311 - 1TET C16 18 1.490 2.271 2.333 - 1TET C17 19 1.539 2.191 2.225 - 1TET C18 20 1.488 2.220 2.096 - 1TET C19 21 1.654 2.091 2.244 - 1TET N1 22 1.757 2.102 2.143 - 1TET C20 23 1.588 1.951 2.244 - 1TET C21 24 1.639 2.503 1.981 - 1TET C22 25 1.772 2.526 2.005 - 1TET H1 26 1.900 2.397 1.715 - 1TET H2 27 1.668 2.357 1.672 - 1TET H3 28 1.159 2.316 1.978 - 1TET H4 29 0.981 2.509 1.680 - 1TET H5 30 0.875 2.381 1.635 - 1TET H6 31 1.021 2.406 1.536 - 1TET H7 32 1.240 2.394 1.564 - 1TET H8 33 1.480 2.428 1.619 - 1TET H9 34 1.266 2.476 2.181 - 1TET H10 35 1.340 2.425 2.389 - 1TET H11 36 1.523 2.247 2.434 - 1TET H12 37 1.518 2.153 2.015 - 1TET H13 38 1.698 2.105 2.343 - 1TET H14 39 1.721 2.142 2.056 - 1TET H15 40 1.515 1.938 2.325 - 1TET H16 41 1.661 1.871 2.253 - 1TET H17 42 1.534 1.931 2.151 - 1TET H18 43 1.565 2.534 2.054 - 1TET H19 44 1.805 2.573 2.097 - 2TET C23 45 1.872 2.026 2.132 - 2TET O3 46 1.920 1.973 2.232 - 2TET C24 47 1.929 2.012 1.999 - 2TET C25 48 1.874 2.068 1.883 - 2TET C26 49 1.928 2.045 1.756 - 2TET C27 50 2.040 1.964 1.744 - 2TET C28 51 2.105 1.940 1.610 - 2TET C29 52 2.247 1.940 1.575 - 2TET C30 53 2.291 1.910 1.447 - 2TET C31 54 2.201 1.882 1.348 - 2TET O4 55 2.255 1.854 1.228 - 2TET C32 56 2.160 1.835 1.122 - 2TET C33 57 2.065 1.880 1.382 - 2TET C34 58 2.017 1.908 1.510 - 2TET C35 59 2.352 1.989 1.673 - 2TET C36 60 2.473 1.916 1.684 - 2TET C37 61 2.568 1.958 1.772 - 2TET C38 62 2.557 2.072 1.854 - 2TET C39 63 2.435 2.151 1.839 - 2TET C40 64 2.338 2.102 1.754 - 2TET C41 65 2.424 2.279 1.920 - 2TET N2 66 2.306 2.280 2.003 - 2TET C42 67 2.408 2.399 1.828 - 2TET C43 68 2.096 1.910 1.856 - 2TET C44 69 2.039 1.933 1.980 - 2TET H20 70 1.789 2.135 1.894 - 2TET H21 71 1.880 2.096 1.673 - 2TET H22 72 2.398 1.906 1.429 - 2TET H23 73 2.096 1.747 1.138 - 2TET H24 74 2.209 1.807 1.028 - 2TET H25 75 2.110 1.931 1.112 - 2TET H26 76 1.988 1.862 1.307 - 2TET H27 77 1.911 1.906 1.529 - 2TET H28 78 2.498 1.829 1.624 - 2TET H29 79 2.658 1.899 1.773 - 2TET H30 80 2.627 2.113 1.927 - 2TET H31 81 2.247 2.158 1.737 - 2TET H32 82 2.518 2.294 1.975 - 2TET H33 83 2.221 2.321 1.963 - 2TET H34 84 2.315 2.392 1.771 - 2TET H35 85 2.494 2.386 1.761 - 2TET H36 86 2.412 2.498 1.873 - 2TET H37 87 2.187 1.853 1.850 - 2TET H38 88 2.092 1.892 2.065 - 3TET C45 89 2.305 2.263 2.140 - 3TET O5 90 2.407 2.223 2.194 - 3TET C46 91 2.186 2.288 2.223 - 3TET C47 92 2.059 2.298 2.166 - 3TET C48 93 1.954 2.327 2.257 - 3TET C49 94 1.966 2.349 2.397 - 3TET C50 95 1.843 2.383 2.474 - 3TET C51 96 1.805 2.330 2.604 - 3TET C52 97 1.704 2.384 2.681 - 3TET C53 98 1.633 2.494 2.628 - 3TET O6 99 1.537 2.546 2.715 - 3TET C54 100 1.454 2.651 2.666 - 3TET C55 101 1.662 2.543 2.498 - 3TET C56 102 1.763 2.488 2.424 - 3TET C57 103 1.875 2.211 2.662 - 3TET C58 104 1.912 2.217 2.800 - 3TET C59 105 1.954 2.100 2.864 - 3TET C60 106 1.975 1.985 2.787 - 3TET C61 107 1.943 1.980 2.650 - 3TET C62 108 1.896 2.095 2.583 - 3TET C63 109 1.957 1.844 2.579 - 3TET N3 110 2.061 1.851 2.477 - 3TET C64 111 1.834 1.801 2.504 - 3TET C65 112 2.096 2.342 2.444 - 3TET C66 113 2.203 2.315 2.359 - 3TET H39 114 2.044 2.279 2.060 - 3TET H40 115 1.854 2.316 2.217 - 3TET H41 116 1.681 2.332 2.773 - 3TET H42 117 1.374 2.678 2.737 - 3TET H43 118 1.416 2.622 2.567 - 3TET H44 119 1.518 2.735 2.644 - 3TET H45 120 1.603 2.625 2.458 - 3TET H46 121 1.786 2.524 2.324 - 3TET H47 122 1.900 2.306 2.860 - 3TET H48 123 1.985 2.102 2.968 - 3TET H49 124 2.024 1.902 2.838 - 3TET H50 125 1.876 2.090 2.477 - 3TET H51 126 1.969 1.765 2.653 - 3TET H52 127 2.037 1.893 2.386 - 3TET H53 128 1.748 1.825 2.568 - 3TET H54 129 1.842 1.694 2.484 - 3TET H55 130 1.821 1.855 2.410 - 3TET H56 131 2.125 2.356 2.548 - 3TET H57 132 2.304 2.310 2.397 - 4TET C67 133 2.193 1.818 2.508 - 4TET O7 134 2.217 1.775 2.625 - 4TET C68 135 2.291 1.812 2.405 - 4TET C69 136 2.277 1.889 2.287 - 4TET C70 137 2.376 1.894 2.190 - 4TET C71 138 2.489 1.808 2.200 - 4TET C72 139 2.584 1.780 2.097 - 4TET C73 140 2.719 1.814 2.100 - 4TET C74 141 2.801 1.769 1.992 - 4TET C75 142 2.752 1.682 1.894 - 4TET O8 143 2.848 1.629 1.811 - 4TET C76 144 2.800 1.548 1.708 - 4TET C77 145 2.615 1.655 1.889 - 4TET C78 146 2.530 1.700 1.991 - 4TET C79 147 2.784 1.894 2.206 - 4TET C80 148 2.912 1.859 2.257 - 4TET C81 149 2.974 1.932 2.357 - 4TET C82 150 2.901 2.034 2.420 - 4TET C83 151 2.778 2.080 2.364 - 4TET C84 152 2.719 2.002 2.265 - 4TET C85 153 2.711 2.205 2.415 - 4TET N4 154 2.809 2.308 2.444 - 4TET C86 155 2.638 2.166 2.546 - 4TET C87 156 2.499 1.727 2.318 - 4TET C88 157 2.405 1.734 2.418 - 4TET H58 158 2.195 1.960 2.284 - 4TET H59 159 2.364 1.955 2.101 - 4TET H60 160 2.903 1.799 1.972 - 4TET H61 161 2.886 1.509 1.651 - 4TET H62 162 2.729 1.597 1.642 - 4TET H63 163 2.746 1.461 1.746 - 4TET H64 164 2.572 1.598 1.807 - 4TET H65 165 2.426 1.667 1.993 - 4TET H66 166 2.969 1.777 2.214 - 4TET H67 167 3.074 1.905 2.390 - 4TET H68 168 2.950 2.087 2.501 - 4TET H69 169 2.622 2.035 2.228 - 4TET H70 170 2.641 2.236 2.336 - 4TET H71 171 2.905 2.288 2.473 - 4TET H72 172 2.567 2.244 2.575 - 4TET H73 173 2.710 2.146 2.627 - 4TET H74 174 2.576 2.077 2.528 - 4TET H75 175 2.582 1.657 2.328 - 4TET H76 176 2.424 1.674 2.506 - 5CAP C89 177 2.186 2.652 2.034 - 5CAP O9 178 2.048 2.623 2.025 - 5CAP H77 179 2.199 2.718 2.121 - 5CAP H78 180 2.223 2.718 1.954 - 5CAP H79 181 2.247 2.562 2.041 - 6CAP C90 182 2.611 2.714 2.470 - 6CAP C91 183 2.621 2.616 2.353 - 6CAP C92 184 2.715 2.667 2.245 - 6CAP C93 185 2.477 2.610 2.300 - 6CAP O10 186 2.649 2.479 2.395 - 6CAP C94 187 2.780 2.442 2.429 - 6CAP O11 188 2.873 2.515 2.471 - 6CAP H80 189 2.703 2.706 2.530 - 6CAP H81 190 2.526 2.691 2.534 - 6CAP H82 191 2.588 2.817 2.438 - 6CAP H83 192 2.692 2.769 2.216 - 6CAP H84 193 2.706 2.603 2.157 - 6CAP H85 194 2.820 2.653 2.277 - 6CAP H86 195 2.412 2.548 2.362 - 6CAP H87 196 2.430 2.708 2.289 - 6CAP H88 197 2.466 2.565 2.201 - 4.32606 4.32606 4.32606 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 43800.0 - 197 - 1TET C1 1 1.981 2.522 1.902 - 1TET O1 2 2.059 2.435 1.866 - 1TET C2 3 1.838 2.482 1.888 - 1TET C3 4 1.794 2.399 1.783 - 1TET C4 5 1.657 2.368 1.774 - 1TET C5 6 1.563 2.416 1.865 - 1TET C6 7 1.415 2.381 1.843 - 1TET C7 8 1.340 2.331 1.953 - 1TET C8 9 1.202 2.314 1.936 - 1TET C9 10 1.136 2.340 1.816 - 1TET O2 11 1.002 2.313 1.813 - 1TET C10 12 0.953 2.273 1.689 - 1TET C11 13 1.215 2.377 1.710 - 1TET C12 14 1.351 2.405 1.723 - 1TET C13 15 1.405 2.297 2.084 - 1TET C14 16 1.378 2.384 2.185 - 1TET C15 17 1.451 2.375 2.307 - 1TET C16 18 1.548 2.274 2.322 - 1TET C17 19 1.572 2.183 2.219 - 1TET C18 20 1.502 2.200 2.098 - 1TET C19 21 1.675 2.075 2.236 - 1TET N1 22 1.752 2.080 2.117 - 1TET C20 23 1.596 1.947 2.266 - 1TET C21 24 1.607 2.508 1.964 - 1TET C22 25 1.743 2.540 1.974 - 1TET H1 26 1.855 2.356 1.704 - 1TET H2 27 1.610 2.314 1.692 - 1TET H3 28 1.147 2.277 2.023 - 1TET H4 29 0.854 2.227 1.690 - 1TET H5 30 1.018 2.201 1.639 - 1TET H6 31 0.952 2.365 1.628 - 1TET H7 32 1.171 2.390 1.611 - 1TET H8 33 1.416 2.430 1.641 - 1TET H9 34 1.315 2.471 2.169 - 1TET H10 35 1.423 2.446 2.385 - 1TET H11 36 1.596 2.260 2.419 - 1TET H12 37 1.518 2.131 2.016 - 1TET H13 38 1.740 2.096 2.322 - 1TET H14 39 1.710 2.115 2.031 - 1TET H15 40 1.527 1.960 2.349 - 1TET H16 41 1.663 1.865 2.294 - 1TET H17 42 1.539 1.915 2.178 - 1TET H18 43 1.541 2.557 2.035 - 1TET H19 44 1.768 2.613 2.050 - 2TET C23 45 1.873 2.019 2.106 - 2TET O3 46 1.931 1.990 2.207 - 2TET C24 47 1.935 2.010 1.970 - 2TET C25 48 1.885 2.072 1.855 - 2TET C26 49 1.958 2.056 1.726 - 2TET C27 50 2.078 1.981 1.717 - 2TET C28 51 2.154 1.971 1.586 - 2TET C29 52 2.297 1.973 1.576 - 2TET C30 53 2.357 1.943 1.451 - 2TET C31 54 2.280 1.930 1.338 - 2TET O4 55 2.363 1.910 1.223 - 2TET C32 56 2.295 1.916 1.096 - 2TET C33 57 2.140 1.940 1.344 - 2TET C34 58 2.080 1.964 1.468 - 2TET C35 59 2.388 2.010 1.677 - 2TET C36 60 2.494 1.918 1.714 - 2TET C37 61 2.573 1.950 1.827 - 2TET C38 62 2.552 2.069 1.901 - 2TET C39 63 2.449 2.152 1.868 - 2TET C40 64 2.365 2.119 1.756 - 2TET C41 65 2.426 2.280 1.944 - 2TET N2 66 2.299 2.277 2.015 - 2TET C42 67 2.430 2.403 1.853 - 2TET C43 68 2.127 1.931 1.839 - 2TET C44 69 2.063 1.941 1.960 - 2TET H20 70 1.792 2.127 1.850 - 2TET H21 71 1.924 2.100 1.632 - 2TET H22 72 2.463 1.936 1.433 - 2TET H23 73 2.368 1.914 1.014 - 2TET H24 74 2.243 2.011 1.086 - 2TET H25 75 2.222 1.836 1.084 - 2TET H26 76 2.083 1.936 1.251 - 2TET H27 77 1.972 1.977 1.476 - 2TET H28 78 2.522 1.834 1.651 - 2TET H29 79 2.648 1.878 1.858 - 2TET H30 80 2.622 2.105 1.977 - 2TET H31 81 2.290 2.194 1.735 - 2TET H32 82 2.506 2.302 2.016 - 2TET H33 83 2.217 2.321 1.973 - 2TET H34 84 2.352 2.399 1.776 - 2TET H35 85 2.521 2.401 1.794 - 2TET H36 86 2.427 2.491 1.918 - 2TET H37 87 2.220 1.878 1.824 - 2TET H38 88 2.113 1.899 2.047 - 3TET C45 89 2.292 2.249 2.151 - 3TET O5 90 2.390 2.193 2.203 - 3TET C46 91 2.179 2.297 2.239 - 3TET C47 92 2.052 2.299 2.179 - 3TET C48 93 1.938 2.345 2.247 - 3TET C49 94 1.954 2.395 2.380 - 3TET C50 95 1.839 2.451 2.449 - 3TET C51 96 1.801 2.412 2.578 - 3TET C52 97 1.694 2.477 2.634 - 3TET C53 98 1.624 2.583 2.569 - 3TET O6 99 1.523 2.654 2.624 - 3TET C54 100 1.459 2.605 2.746 - 3TET C55 101 1.673 2.620 2.447 - 3TET C56 102 1.770 2.552 2.384 - 3TET C57 103 1.873 2.302 2.657 - 3TET C58 104 1.906 2.320 2.793 - 3TET C59 105 1.963 2.216 2.869 - 3TET C60 106 1.988 2.092 2.805 - 3TET C61 107 1.958 2.070 2.670 - 3TET C62 108 1.897 2.175 2.600 - 3TET C63 109 1.971 1.933 2.609 - 3TET N3 110 2.082 1.934 2.512 - 3TET C64 111 1.837 1.887 2.548 - 3TET C65 112 2.079 2.388 2.441 - 3TET C66 113 2.190 2.341 2.371 - 3TET H39 114 2.041 2.258 2.078 - 3TET H40 115 1.843 2.343 2.195 - 3TET H41 116 1.657 2.448 2.732 - 3TET H42 117 1.529 2.605 2.829 - 3TET H43 118 1.422 2.503 2.727 - 3TET H44 119 1.378 2.672 2.775 - 3TET H45 120 1.614 2.692 2.390 - 3TET H46 121 1.794 2.582 2.281 - 3TET H47 122 1.889 2.415 2.843 - 3TET H48 123 1.993 2.233 2.972 - 3TET H49 124 2.024 2.006 2.861 - 3TET H50 125 1.873 2.173 2.494 - 3TET H51 126 1.992 1.869 2.694 - 3TET H52 127 2.055 1.968 2.420 - 3TET H53 128 1.804 1.954 2.468 - 3TET H54 129 1.762 1.886 2.627 - 3TET H55 130 1.848 1.786 2.507 - 3TET H56 131 2.085 2.415 2.546 - 3TET H57 132 2.293 2.336 2.403 - 4TET C67 133 2.191 1.851 2.530 - 4TET O7 134 2.216 1.821 2.648 - 4TET C68 135 2.292 1.824 2.425 - 4TET C69 136 2.281 1.874 2.294 - 4TET C70 137 2.377 1.838 2.194 - 4TET C71 138 2.486 1.752 2.223 - 4TET C72 139 2.571 1.715 2.113 - 4TET C73 140 2.711 1.748 2.104 - 4TET C74 141 2.785 1.706 1.990 - 4TET C75 142 2.725 1.630 1.888 - 4TET O8 143 2.805 1.584 1.788 - 4TET C76 144 2.736 1.500 1.690 - 4TET C77 145 2.589 1.602 1.902 - 4TET C78 146 2.512 1.642 2.011 - 4TET C79 147 2.777 1.845 2.194 - 4TET C80 148 2.908 1.823 2.238 - 4TET C81 149 2.972 1.913 2.325 - 4TET C82 150 2.890 2.017 2.381 - 4TET C83 151 2.758 2.037 2.337 - 4TET C84 152 2.706 1.957 2.240 - 4TET C85 153 2.677 2.151 2.395 - 4TET N4 154 2.765 2.259 2.446 - 4TET C86 155 2.590 2.111 2.516 - 4TET C87 156 2.502 1.715 2.359 - 4TET C88 157 2.410 1.749 2.456 - 4TET H58 158 2.206 1.949 2.271 - 4TET H59 159 2.363 1.877 2.094 - 4TET H60 160 2.893 1.722 1.985 - 4TET H61 161 2.799 1.484 1.602 - 4TET H62 162 2.648 1.544 1.643 - 4TET H63 163 2.716 1.405 1.741 - 4TET H64 164 2.534 1.541 1.831 - 4TET H65 165 2.410 1.605 2.019 - 4TET H66 166 2.968 1.734 2.221 - 4TET H67 167 3.074 1.899 2.357 - 4TET H68 168 2.937 2.069 2.464 - 4TET H69 169 2.604 1.983 2.207 - 4TET H70 170 2.610 2.189 2.318 - 4TET H71 171 2.846 2.244 2.504 - 4TET H72 172 2.544 2.203 2.556 - 4TET H73 173 2.644 2.060 2.597 - 4TET H74 174 2.512 2.043 2.482 - 4TET H75 175 2.589 1.657 2.386 - 4TET H76 176 2.422 1.712 2.558 - 5CAP C89 177 2.146 2.663 1.996 - 5CAP O9 178 2.010 2.626 1.985 - 5CAP H77 179 2.154 2.763 2.041 - 5CAP H78 180 2.194 2.659 1.897 - 5CAP H79 181 2.188 2.590 2.068 - 6CAP C90 182 2.604 2.655 2.452 - 6CAP C91 183 2.608 2.567 2.325 - 6CAP C92 184 2.713 2.622 2.230 - 6CAP C93 185 2.471 2.559 2.263 - 6CAP O10 186 2.640 2.433 2.359 - 6CAP C94 187 2.746 2.394 2.429 - 6CAP O11 188 2.829 2.460 2.482 - 6CAP H80 189 2.547 2.607 2.532 - 6CAP H81 190 2.572 2.755 2.424 - 6CAP H82 191 2.703 2.676 2.492 - 6CAP H83 192 2.816 2.609 2.265 - 6CAP H84 193 2.700 2.730 2.216 - 6CAP H85 194 2.708 2.569 2.134 - 6CAP H86 195 2.393 2.537 2.336 - 6CAP H87 196 2.443 2.652 2.213 - 6CAP H88 197 2.462 2.481 2.187 - 4.32309 4.32309 4.32309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44000.0 - 197 - 1TET C1 1 1.993 2.507 1.865 - 1TET O1 2 2.071 2.413 1.833 - 1TET C2 3 1.846 2.489 1.844 - 1TET C3 4 1.806 2.404 1.741 - 1TET C4 5 1.668 2.385 1.720 - 1TET C5 6 1.569 2.445 1.807 - 1TET C6 7 1.429 2.401 1.795 - 1TET C7 8 1.352 2.353 1.903 - 1TET C8 9 1.224 2.302 1.882 - 1TET C9 10 1.162 2.310 1.761 - 1TET O2 11 1.036 2.256 1.748 - 1TET C10 12 0.949 2.317 1.651 - 1TET C11 13 1.235 2.359 1.650 - 1TET C12 14 1.369 2.399 1.669 - 1TET C13 15 1.408 2.333 2.031 - 1TET C14 16 1.359 2.415 2.135 - 1TET C15 17 1.399 2.392 2.267 - 1TET C16 18 1.493 2.295 2.292 - 1TET C17 19 1.546 2.213 2.192 - 1TET C18 20 1.499 2.234 2.061 - 1TET C19 21 1.640 2.102 2.234 - 1TET N1 22 1.741 2.098 2.128 - 1TET C20 23 1.558 1.967 2.229 - 1TET C21 24 1.615 2.534 1.906 - 1TET C22 25 1.753 2.559 1.917 - 1TET H1 26 1.887 2.354 1.689 - 1TET H2 27 1.638 2.315 1.643 - 1TET H3 28 1.172 2.260 1.968 - 1TET H4 29 0.847 2.289 1.676 - 1TET H5 30 0.979 2.276 1.554 - 1TET H6 31 0.956 2.426 1.651 - 1TET H7 32 1.191 2.371 1.552 - 1TET H8 33 1.429 2.432 1.585 - 1TET H9 34 1.286 2.490 2.107 - 1TET H10 35 1.362 2.466 2.338 - 1TET H11 36 1.527 2.279 2.394 - 1TET H12 37 1.532 2.177 1.974 - 1TET H13 38 1.684 2.125 2.330 - 1TET H14 39 1.731 2.172 2.059 - 1TET H15 40 1.490 1.975 2.314 - 1TET H16 41 1.619 1.877 2.234 - 1TET H17 42 1.503 1.975 2.134 - 1TET H18 43 1.545 2.588 1.969 - 1TET H19 44 1.777 2.633 1.993 - 2TET C23 45 1.860 2.028 2.129 - 2TET O3 46 1.901 1.963 2.224 - 2TET C24 47 1.941 2.028 2.010 - 2TET C25 48 1.906 2.106 1.898 - 2TET C26 49 1.969 2.091 1.776 - 2TET C27 50 2.074 1.998 1.763 - 2TET C28 51 2.133 1.973 1.633 - 2TET C29 52 2.275 1.967 1.617 - 2TET C30 53 2.329 1.924 1.500 - 2TET C31 54 2.253 1.886 1.390 - 2TET O4 55 2.313 1.846 1.273 - 2TET C32 56 2.241 1.852 1.154 - 2TET C33 57 2.111 1.889 1.406 - 2TET C34 58 2.054 1.934 1.525 - 2TET C35 59 2.368 2.004 1.725 - 2TET C36 60 2.484 1.928 1.750 - 2TET C37 61 2.578 1.972 1.847 - 2TET C38 62 2.552 2.092 1.911 - 2TET C39 63 2.435 2.171 1.891 - 2TET C40 64 2.345 2.122 1.796 - 2TET C41 65 2.416 2.295 1.970 - 2TET N2 66 2.291 2.285 2.046 - 2TET C42 67 2.410 2.423 1.885 - 2TET C43 68 2.119 1.935 1.879 - 2TET C44 69 2.058 1.948 2.003 - 2TET H20 70 1.817 2.167 1.904 - 2TET H21 71 1.928 2.149 1.694 - 2TET H22 72 2.438 1.927 1.495 - 2TET H23 73 2.319 1.886 1.085 - 2TET H24 74 2.161 1.927 1.154 - 2TET H25 75 2.190 1.757 1.134 - 2TET H26 76 2.045 1.860 1.325 - 2TET H27 77 1.945 1.927 1.530 - 2TET H28 78 2.511 1.838 1.696 - 2TET H29 79 2.672 1.921 1.867 - 2TET H30 80 2.631 2.121 1.979 - 2TET H31 81 2.262 2.184 1.765 - 2TET H32 82 2.503 2.305 2.034 - 2TET H33 83 2.203 2.287 1.992 - 2TET H34 84 2.319 2.448 1.829 - 2TET H35 85 2.491 2.425 1.812 - 2TET H36 86 2.435 2.507 1.952 - 2TET H37 87 2.207 1.871 1.873 - 2TET H38 88 2.094 1.884 2.084 - 3TET C45 89 2.279 2.269 2.182 - 3TET O5 90 2.382 2.258 2.249 - 3TET C46 91 2.158 2.305 2.258 - 3TET C47 92 2.036 2.354 2.198 - 3TET C48 93 1.930 2.398 2.271 - 3TET C49 94 1.927 2.397 2.413 - 3TET C50 95 1.815 2.456 2.479 - 3TET C51 96 1.752 2.395 2.593 - 3TET C52 97 1.630 2.446 2.638 - 3TET C53 98 1.565 2.552 2.576 - 3TET O6 99 1.451 2.612 2.618 - 3TET C54 100 1.349 2.525 2.667 - 3TET C55 101 1.629 2.611 2.472 - 3TET C56 102 1.751 2.567 2.422 - 3TET C57 103 1.798 2.274 2.663 - 3TET C58 104 1.815 2.278 2.802 - 3TET C59 105 1.862 2.167 2.871 - 3TET C60 106 1.898 2.053 2.805 - 3TET C61 107 1.884 2.043 2.668 - 3TET C62 108 1.839 2.156 2.596 - 3TET C63 109 1.909 1.911 2.607 - 3TET N3 110 2.014 1.914 2.513 - 3TET C64 111 1.780 1.860 2.538 - 3TET C65 112 2.044 2.345 2.474 - 3TET C66 113 2.156 2.307 2.400 - 3TET H39 114 2.030 2.350 2.090 - 3TET H40 115 1.843 2.431 2.214 - 3TET H41 116 1.581 2.396 2.721 - 3TET H42 117 1.267 2.587 2.703 - 3TET H43 118 1.389 2.466 2.750 - 3TET H44 119 1.321 2.456 2.588 - 3TET H45 120 1.584 2.696 2.424 - 3TET H46 121 1.800 2.625 2.344 - 3TET H47 122 1.782 2.366 2.857 - 3TET H48 123 1.875 2.176 2.979 - 3TET H49 124 1.944 1.974 2.865 - 3TET H50 125 1.842 2.157 2.487 - 3TET H51 126 1.940 1.843 2.687 - 3TET H52 127 1.986 1.892 2.418 - 3TET H53 128 1.747 1.924 2.454 - 3TET H54 129 1.694 1.850 2.605 - 3TET H55 130 1.797 1.764 2.491 - 3TET H56 131 2.061 2.352 2.581 - 3TET H57 132 2.238 2.270 2.459 - 4TET C67 133 2.142 1.894 2.544 - 4TET O7 134 2.173 1.901 2.661 - 4TET C68 135 2.246 1.866 2.440 - 4TET C69 136 2.238 1.922 2.316 - 4TET C70 137 2.331 1.892 2.215 - 4TET C71 138 2.436 1.801 2.249 - 4TET C72 139 2.533 1.761 2.145 - 4TET C73 140 2.671 1.783 2.161 - 4TET C74 141 2.762 1.731 2.060 - 4TET C75 142 2.709 1.653 1.953 - 4TET O8 143 2.799 1.606 1.864 - 4TET C76 144 2.763 1.594 1.723 - 4TET C77 145 2.573 1.632 1.940 - 4TET C78 146 2.491 1.689 2.031 - 4TET C79 147 2.736 1.862 2.267 - 4TET C80 148 2.851 1.814 2.330 - 4TET C81 149 2.911 1.897 2.427 - 4TET C82 150 2.861 2.022 2.463 - 4TET C83 151 2.742 2.062 2.401 - 4TET C84 152 2.683 1.984 2.306 - 4TET C85 153 2.671 2.190 2.435 - 4TET N4 154 2.755 2.286 2.504 - 4TET C86 155 2.547 2.169 2.518 - 4TET C87 156 2.450 1.754 2.376 - 4TET C88 157 2.356 1.781 2.472 - 4TET H58 158 2.151 1.986 2.307 - 4TET H59 159 2.313 1.936 2.117 - 4TET H60 160 2.867 1.755 2.074 - 4TET H61 161 2.668 1.646 1.707 - 4TET H62 162 2.757 1.491 1.686 - 4TET H63 163 2.837 1.647 1.661 - 4TET H64 164 2.538 1.568 1.860 - 4TET H65 165 2.384 1.680 2.011 - 4TET H66 166 2.895 1.720 2.298 - 4TET H67 167 3.006 1.865 2.467 - 4TET H68 168 2.919 2.087 2.526 - 4TET H69 169 2.587 2.000 2.258 - 4TET H70 170 2.639 2.225 2.337 - 4TET H71 171 2.805 2.242 2.581 - 4TET H72 172 2.475 2.097 2.478 - 4TET H73 173 2.488 2.259 2.532 - 4TET H74 174 2.573 2.134 2.619 - 4TET H75 175 2.534 1.686 2.391 - 4TET H76 176 2.367 1.742 2.573 - 5CAP C89 177 2.162 2.656 1.938 - 5CAP O9 178 2.027 2.612 1.940 - 5CAP H77 179 2.218 2.610 2.020 - 5CAP H78 180 2.175 2.764 1.947 - 5CAP H79 181 2.206 2.633 1.841 - 6CAP C90 182 2.862 2.627 2.262 - 6CAP C91 183 2.893 2.482 2.230 - 6CAP C92 184 3.042 2.458 2.241 - 6CAP C93 185 2.858 2.462 2.082 - 6CAP O10 186 2.816 2.381 2.302 - 6CAP C94 187 2.837 2.371 2.433 - 6CAP O11 188 2.905 2.450 2.496 - 6CAP H80 189 2.799 2.641 2.351 - 6CAP H81 190 2.806 2.679 2.183 - 6CAP H82 191 2.955 2.681 2.274 - 6CAP H83 192 3.085 2.504 2.330 - 6CAP H84 193 3.098 2.506 2.160 - 6CAP H85 194 3.059 2.351 2.249 - 6CAP H86 195 2.752 2.480 2.069 - 6CAP H87 196 2.914 2.531 2.020 - 6CAP H88 197 2.877 2.359 2.047 - 4.32822 4.32822 4.32822 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44200.0 - 197 - 1TET C1 1 1.918 2.465 1.795 - 1TET O1 2 1.967 2.468 1.683 - 1TET C2 3 1.777 2.438 1.802 - 1TET C3 4 1.694 2.389 1.695 - 1TET C4 5 1.558 2.360 1.712 - 1TET C5 6 1.494 2.395 1.832 - 1TET C6 7 1.347 2.359 1.850 - 1TET C7 8 1.285 2.315 1.971 - 1TET C8 9 1.147 2.300 1.982 - 1TET C9 10 1.064 2.330 1.877 - 1TET O2 11 0.926 2.324 1.879 - 1TET C10 12 0.861 2.282 2.000 - 1TET C11 13 1.115 2.368 1.762 - 1TET C12 14 1.256 2.380 1.747 - 1TET C13 15 1.357 2.285 2.092 - 1TET C14 16 1.316 2.347 2.215 - 1TET C15 17 1.389 2.331 2.330 - 1TET C16 18 1.491 2.237 2.331 - 1TET C17 19 1.527 2.166 2.214 - 1TET C18 20 1.470 2.198 2.094 - 1TET C19 21 1.630 2.055 2.227 - 1TET N1 22 1.730 2.072 2.121 - 1TET C20 23 1.556 1.923 2.202 - 1TET C21 24 1.571 2.449 1.937 - 1TET C22 25 1.708 2.468 1.919 - 1TET H1 26 1.739 2.369 1.598 - 1TET H2 27 1.499 2.309 1.636 - 1TET H3 28 1.110 2.262 2.076 - 1TET H4 29 0.755 2.306 1.997 - 1TET H5 30 0.893 2.337 2.088 - 1TET H6 31 0.861 2.173 2.013 - 1TET H7 32 1.049 2.390 1.680 - 1TET H8 33 1.279 2.435 1.656 - 1TET H9 34 1.231 2.413 2.226 - 1TET H10 35 1.358 2.382 2.422 - 1TET H11 36 1.533 2.217 2.429 - 1TET H12 37 1.497 2.147 2.003 - 1TET H13 38 1.676 2.058 2.327 - 1TET H14 39 1.700 2.135 2.046 - 1TET H15 40 1.489 1.913 2.289 - 1TET H16 41 1.627 1.838 2.207 - 1TET H17 42 1.508 1.917 2.105 - 1TET H18 43 1.527 2.474 2.032 - 1TET H19 44 1.759 2.510 2.006 - 2TET C23 45 1.860 2.025 2.116 - 2TET O3 46 1.905 1.972 2.220 - 2TET C24 47 1.947 2.025 1.995 - 2TET C25 48 1.917 2.116 1.887 - 2TET C26 49 1.992 2.115 1.770 - 2TET C27 50 2.105 2.034 1.756 - 2TET C28 51 2.173 2.041 1.624 - 2TET C29 52 2.317 2.035 1.617 - 2TET C30 53 2.382 2.031 1.489 - 2TET C31 54 2.310 2.027 1.371 - 2TET O4 55 2.364 2.018 1.245 - 2TET C32 56 2.505 1.996 1.227 - 2TET C33 57 2.169 2.037 1.374 - 2TET C34 58 2.106 2.045 1.504 - 2TET C35 59 2.413 2.045 1.729 - 2TET C36 60 2.519 1.956 1.741 - 2TET C37 61 2.607 1.969 1.851 - 2TET C38 62 2.584 2.070 1.944 - 2TET C39 63 2.480 2.163 1.933 - 2TET C40 64 2.393 2.146 1.825 - 2TET C41 65 2.463 2.274 2.034 - 2TET N2 66 2.327 2.258 2.085 - 2TET C42 67 2.483 2.404 1.960 - 2TET C43 68 2.131 1.945 1.855 - 2TET C44 69 2.057 1.938 1.975 - 2TET H20 70 1.826 2.175 1.884 - 2TET H21 71 1.958 2.178 1.689 - 2TET H22 72 2.490 2.039 1.485 - 2TET H23 73 2.542 2.025 1.128 - 2TET H24 74 2.532 1.890 1.242 - 2TET H25 75 2.563 2.061 1.294 - 2TET H26 76 2.111 2.038 1.282 - 2TET H27 77 1.998 2.048 1.496 - 2TET H28 78 2.540 1.872 1.674 - 2TET H29 79 2.686 1.898 1.873 - 2TET H30 80 2.656 2.078 2.025 - 2TET H31 81 2.312 2.220 1.820 - 2TET H32 82 2.535 2.255 2.114 - 2TET H33 83 2.255 2.275 2.015 - 2TET H34 84 2.578 2.401 1.904 - 2TET H35 85 2.486 2.485 2.034 - 2TET H36 86 2.402 2.428 1.891 - 2TET H37 87 2.220 1.884 1.848 - 2TET H38 88 2.080 1.863 2.050 - 3TET C45 89 2.301 2.288 2.215 - 3TET O5 90 2.393 2.283 2.296 - 3TET C46 91 2.165 2.333 2.250 - 3TET C47 92 2.057 2.327 2.166 - 3TET C48 93 1.930 2.368 2.209 - 3TET C49 94 1.904 2.416 2.336 - 3TET C50 95 1.771 2.471 2.378 - 3TET C51 96 1.709 2.430 2.503 - 3TET C52 97 1.589 2.492 2.537 - 3TET C53 98 1.521 2.589 2.464 - 3TET O6 99 1.392 2.631 2.500 - 3TET C54 100 1.357 2.769 2.459 - 3TET C55 101 1.583 2.632 2.344 - 3TET C56 102 1.707 2.573 2.307 - 3TET C57 103 1.770 2.339 2.599 - 3TET C58 104 1.778 2.375 2.737 - 3TET C59 105 1.829 2.291 2.830 - 3TET C60 106 1.866 2.160 2.797 - 3TET C61 107 1.866 2.117 2.662 - 3TET C62 108 1.813 2.208 2.565 - 3TET C63 109 1.919 1.980 2.625 - 3TET N3 110 2.031 1.985 2.524 - 3TET C64 111 1.804 1.891 2.566 - 3TET C65 112 2.011 2.424 2.422 - 3TET C66 113 2.137 2.380 2.379 - 3TET H39 114 2.066 2.279 2.068 - 3TET H40 115 1.853 2.361 2.131 - 3TET H41 116 1.549 2.470 2.636 - 3TET H42 117 1.279 2.809 2.523 - 3TET H43 118 1.317 2.767 2.357 - 3TET H44 119 1.445 2.834 2.464 - 3TET H45 120 1.534 2.707 2.283 - 3TET H46 121 1.757 2.615 2.221 - 3TET H47 122 1.743 2.473 2.767 - 3TET H48 123 1.830 2.325 2.933 - 3TET H49 124 1.902 2.091 2.873 - 3TET H50 125 1.819 2.179 2.460 - 3TET H51 126 1.945 1.924 2.716 - 3TET H52 127 2.011 1.991 2.425 - 3TET H53 128 1.829 1.783 2.571 - 3TET H54 129 1.784 1.909 2.461 - 3TET H55 130 1.709 1.902 2.620 - 3TET H56 131 1.996 2.465 2.521 - 3TET H57 132 2.219 2.378 2.452 - 4TET C67 133 2.160 1.953 2.554 - 4TET O7 134 2.187 1.938 2.675 - 4TET C68 135 2.250 1.902 2.448 - 4TET C69 136 2.245 1.948 2.315 - 4TET C70 137 2.325 1.893 2.215 - 4TET C71 138 2.425 1.797 2.242 - 4TET C72 139 2.510 1.737 2.133 - 4TET C73 140 2.655 1.734 2.149 - 4TET C74 141 2.731 1.663 2.050 - 4TET C75 142 2.661 1.616 1.939 - 4TET O8 143 2.718 1.540 1.842 - 4TET C76 144 2.856 1.560 1.808 - 4TET C77 145 2.527 1.631 1.919 - 4TET C78 146 2.444 1.692 2.017 - 4TET C79 147 2.721 1.798 2.266 - 4TET C80 148 2.808 1.724 2.339 - 4TET C81 149 2.874 1.779 2.455 - 4TET C82 150 2.847 1.918 2.482 - 4TET C83 151 2.761 1.994 2.405 - 4TET C84 152 2.695 1.934 2.298 - 4TET C85 153 2.723 2.135 2.422 - 4TET N4 154 2.831 2.221 2.456 - 4TET C86 155 2.612 2.147 2.529 - 4TET C87 156 2.439 1.757 2.380 - 4TET C88 157 2.351 1.806 2.474 - 4TET H58 158 2.168 2.019 2.287 - 4TET H59 159 2.307 1.928 2.114 - 4TET H60 160 2.839 1.651 2.058 - 4TET H61 161 2.881 1.666 1.815 - 4TET H62 162 2.872 1.533 1.703 - 4TET H63 163 2.919 1.495 1.868 - 4TET H64 164 2.475 1.593 1.833 - 4TET H65 165 2.337 1.696 2.006 - 4TET H66 166 2.829 1.622 2.308 - 4TET H67 167 2.942 1.713 2.509 - 4TET H68 168 2.903 1.967 2.562 - 4TET H69 169 2.620 1.984 2.237 - 4TET H70 170 2.679 2.168 2.328 - 4TET H71 171 2.889 2.200 2.537 - 4TET H72 172 2.533 2.072 2.518 - 4TET H73 173 2.562 2.244 2.537 - 4TET H74 174 2.661 2.129 2.626 - 4TET H75 175 2.517 1.687 2.409 - 4TET H76 176 2.366 1.763 2.572 - 5CAP C89 177 2.137 2.489 1.892 - 5CAP O9 178 1.989 2.467 1.912 - 5CAP H77 179 2.172 2.397 1.845 - 5CAP H78 180 2.183 2.505 1.991 - 5CAP H79 181 2.154 2.578 1.832 - 6CAP C90 182 2.936 2.578 2.229 - 6CAP C91 183 2.908 2.438 2.172 - 6CAP C92 184 3.034 2.365 2.123 - 6CAP C93 185 2.814 2.463 2.054 - 6CAP O10 186 2.836 2.355 2.264 - 6CAP C94 187 2.892 2.307 2.377 - 6CAP O11 188 3.002 2.337 2.428 - 6CAP H80 189 2.991 2.632 2.152 - 6CAP H81 190 3.004 2.562 2.313 - 6CAP H82 191 2.849 2.631 2.266 - 6CAP H83 192 3.065 2.400 2.024 - 6CAP H84 193 3.008 2.260 2.112 - 6CAP H85 194 3.116 2.378 2.194 - 6CAP H86 195 2.723 2.517 2.083 - 6CAP H87 196 2.861 2.526 1.977 - 6CAP H88 197 2.785 2.367 2.011 - 4.31219 4.31219 4.31219 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44400.0 - 197 - 1TET C1 1 1.998 2.516 1.961 - 1TET O1 2 2.088 2.449 1.909 - 1TET C2 3 1.858 2.479 1.927 - 1TET C3 4 1.823 2.424 1.801 - 1TET C4 5 1.682 2.386 1.777 - 1TET C5 6 1.580 2.407 1.869 - 1TET C6 7 1.439 2.376 1.841 - 1TET C7 8 1.338 2.333 1.935 - 1TET C8 9 1.206 2.309 1.897 - 1TET C9 10 1.170 2.319 1.763 - 1TET O2 11 1.043 2.285 1.740 - 1TET C10 12 1.013 2.223 1.608 - 1TET C11 13 1.266 2.360 1.665 - 1TET C12 14 1.399 2.386 1.703 - 1TET C13 15 1.372 2.299 2.073 - 1TET C14 16 1.332 2.372 2.189 - 1TET C15 17 1.378 2.340 2.316 - 1TET C16 18 1.463 2.228 2.329 - 1TET C17 19 1.509 2.153 2.223 - 1TET C18 20 1.454 2.186 2.093 - 1TET C19 21 1.604 2.033 2.240 - 1TET N1 22 1.698 2.037 2.124 - 1TET C20 23 1.527 1.903 2.252 - 1TET C21 24 1.613 2.475 1.989 - 1TET C22 25 1.749 2.503 2.019 - 1TET H1 26 1.910 2.414 1.738 - 1TET H2 27 1.668 2.335 1.682 - 1TET H3 28 1.130 2.278 1.967 - 1TET H4 29 1.024 2.289 1.522 - 1TET H5 30 0.911 2.179 1.607 - 1TET H6 31 1.083 2.140 1.593 - 1TET H7 32 1.241 2.367 1.559 - 1TET H8 33 1.468 2.413 1.625 - 1TET H9 34 1.260 2.453 2.181 - 1TET H10 35 1.349 2.397 2.404 - 1TET H11 36 1.495 2.203 2.430 - 1TET H12 37 1.490 2.129 2.008 - 1TET H13 38 1.661 2.048 2.333 - 1TET H14 39 1.668 2.079 2.037 - 1TET H15 40 1.469 1.898 2.344 - 1TET H16 41 1.606 1.827 2.256 - 1TET H17 42 1.463 1.886 2.165 - 1TET H18 43 1.537 2.502 2.062 - 1TET H19 44 1.776 2.541 2.118 - 2TET C23 45 1.827 1.992 2.129 - 2TET O3 46 1.874 1.949 2.235 - 2TET C24 47 1.916 2.009 2.005 - 2TET C25 48 1.889 2.107 1.907 - 2TET C26 49 1.965 2.101 1.790 - 2TET C27 50 2.064 2.006 1.766 - 2TET C28 51 2.138 2.015 1.637 - 2TET C29 52 2.282 2.015 1.627 - 2TET C30 53 2.339 2.009 1.498 - 2TET C31 54 2.264 2.021 1.383 - 2TET O4 55 2.327 2.024 1.259 - 2TET C32 56 2.259 2.051 1.135 - 2TET C33 57 2.124 2.024 1.390 - 2TET C34 58 2.062 2.015 1.513 - 2TET C35 59 2.365 2.028 1.743 - 2TET C36 60 2.470 1.939 1.772 - 2TET C37 61 2.559 1.968 1.872 - 2TET C38 62 2.540 2.086 1.954 - 2TET C39 63 2.443 2.177 1.914 - 2TET C40 64 2.350 2.145 1.819 - 2TET C41 65 2.436 2.307 1.995 - 2TET N2 66 2.313 2.311 2.071 - 2TET C42 67 2.441 2.421 1.893 - 2TET C43 68 2.092 1.910 1.860 - 2TET C44 69 2.024 1.917 1.978 - 2TET H20 70 1.804 2.170 1.924 - 2TET H21 71 1.934 2.175 1.717 - 2TET H22 72 2.447 2.002 1.491 - 2TET H23 73 2.231 2.157 1.127 - 2TET H24 74 2.168 1.995 1.116 - 2TET H25 75 2.328 2.031 1.053 - 2TET H26 76 2.056 2.032 1.307 - 2TET H27 77 1.954 2.004 1.514 - 2TET H28 78 2.494 1.852 1.712 - 2TET H29 79 2.649 1.910 1.892 - 2TET H30 80 2.613 2.105 2.032 - 2TET H31 81 2.275 2.219 1.795 - 2TET H32 82 2.524 2.322 2.058 - 2TET H33 83 2.230 2.355 2.032 - 2TET H34 84 2.527 2.419 1.828 - 2TET H35 85 2.449 2.510 1.957 - 2TET H36 86 2.348 2.433 1.837 - 2TET H37 87 2.164 1.829 1.848 - 2TET H38 88 2.049 1.838 2.047 - 3TET C45 89 2.298 2.274 2.205 - 3TET O5 90 2.398 2.254 2.273 - 3TET C46 91 2.172 2.303 2.275 - 3TET C47 92 2.052 2.300 2.208 - 3TET C48 93 1.928 2.330 2.270 - 3TET C49 94 1.932 2.378 2.401 - 3TET C50 95 1.811 2.430 2.457 - 3TET C51 96 1.746 2.377 2.571 - 3TET C52 97 1.624 2.426 2.619 - 3TET C53 98 1.566 2.532 2.541 - 3TET O6 99 1.441 2.564 2.586 - 3TET C54 100 1.383 2.690 2.537 - 3TET C55 101 1.631 2.591 2.432 - 3TET C56 102 1.753 2.542 2.390 - 3TET C57 103 1.798 2.264 2.643 - 3TET C58 104 1.812 2.275 2.784 - 3TET C59 105 1.853 2.170 2.863 - 3TET C60 106 1.878 2.051 2.798 - 3TET C61 107 1.865 2.033 2.660 - 3TET C62 108 1.835 2.148 2.580 - 3TET C63 109 1.905 1.900 2.598 - 3TET N3 110 2.004 1.922 2.492 - 3TET C64 111 1.787 1.816 2.547 - 3TET C65 112 2.056 2.387 2.470 - 3TET C66 113 2.177 2.349 2.407 - 3TET H39 114 2.039 2.261 2.109 - 3TET H40 115 1.838 2.319 2.210 - 3TET H41 116 1.578 2.391 2.711 - 3TET H42 117 1.444 2.779 2.555 - 3TET H43 118 1.285 2.707 2.584 - 3TET H44 119 1.370 2.675 2.429 - 3TET H45 120 1.590 2.676 2.379 - 3TET H46 121 1.810 2.592 2.313 - 3TET H47 122 1.780 2.367 2.833 - 3TET H48 123 1.855 2.180 2.972 - 3TET H49 124 1.915 1.966 2.854 - 3TET H50 125 1.835 2.148 2.471 - 3TET H51 126 1.945 1.831 2.673 - 3TET H52 127 1.979 1.903 2.395 - 3TET H53 128 1.715 1.818 2.630 - 3TET H54 129 1.820 1.717 2.517 - 3TET H55 130 1.740 1.864 2.461 - 3TET H56 131 2.050 2.423 2.573 - 3TET H57 132 2.267 2.344 2.467 - 4TET C67 133 2.137 1.941 2.520 - 4TET O7 134 2.177 1.954 2.640 - 4TET C68 135 2.236 1.895 2.418 - 4TET C69 136 2.220 1.938 2.285 - 4TET C70 137 2.319 1.901 2.192 - 4TET C71 138 2.432 1.817 2.226 - 4TET C72 139 2.519 1.759 2.124 - 4TET C73 140 2.658 1.775 2.131 - 4TET C74 141 2.740 1.705 2.046 - 4TET C75 142 2.685 1.625 1.944 - 4TET O8 143 2.759 1.543 1.864 - 4TET C76 144 2.749 1.399 1.891 - 4TET C77 145 2.544 1.627 1.922 - 4TET C78 146 2.462 1.688 2.016 - 4TET C79 147 2.727 1.858 2.232 - 4TET C80 148 2.838 1.803 2.302 - 4TET C81 149 2.895 1.878 2.405 - 4TET C82 150 2.849 2.006 2.435 - 4TET C83 151 2.749 2.066 2.365 - 4TET C84 152 2.682 1.989 2.268 - 4TET C85 153 2.701 2.209 2.388 - 4TET N4 154 2.812 2.296 2.431 - 4TET C86 155 2.602 2.190 2.502 - 4TET C87 156 2.455 1.792 2.361 - 4TET C88 157 2.359 1.827 2.454 - 4TET H58 158 2.140 2.006 2.255 - 4TET H59 159 2.310 1.936 2.090 - 4TET H60 160 2.848 1.709 2.056 - 4TET H61 161 2.647 1.362 1.897 - 4TET H62 162 2.805 1.377 1.983 - 4TET H63 163 2.797 1.348 1.807 - 4TET H64 164 2.504 1.583 1.833 - 4TET H65 165 2.354 1.683 2.021 - 4TET H66 166 2.878 1.706 2.273 - 4TET H67 167 2.986 1.846 2.453 - 4TET H68 168 2.900 2.063 2.513 - 4TET H69 169 2.590 2.029 2.225 - 4TET H70 170 2.648 2.258 2.306 - 4TET H71 171 2.817 2.323 2.529 - 4TET H72 172 2.554 2.092 2.491 - 4TET H73 173 2.533 2.273 2.510 - 4TET H74 174 2.659 2.172 2.594 - 4TET H75 175 2.539 1.733 2.397 - 4TET H76 176 2.380 1.806 2.558 - 5CAP C89 177 2.159 2.634 2.087 - 5CAP O9 178 2.025 2.615 2.048 - 5CAP H77 179 2.166 2.717 2.158 - 5CAP H78 180 2.225 2.656 2.003 - 5CAP H79 181 2.199 2.542 2.132 - 6CAP C90 182 2.891 2.652 2.205 - 6CAP C91 183 2.885 2.510 2.143 - 6CAP C92 184 3.029 2.473 2.105 - 6CAP C93 185 2.798 2.504 2.020 - 6CAP O10 186 2.826 2.406 2.225 - 6CAP C94 187 2.871 2.386 2.352 - 6CAP O11 188 2.968 2.444 2.408 - 6CAP H80 189 2.804 2.664 2.269 - 6CAP H81 190 2.894 2.733 2.132 - 6CAP H82 191 2.978 2.661 2.272 - 6CAP H83 192 3.096 2.479 2.191 - 6CAP H84 193 3.068 2.534 2.023 - 6CAP H85 194 3.037 2.370 2.070 - 6CAP H86 195 2.696 2.528 2.054 - 6CAP H87 196 2.832 2.576 1.945 - 6CAP H88 197 2.796 2.404 1.974 - 4.32531 4.32531 4.32531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44600.0 - 197 - 1TET C1 1 1.954 2.554 2.004 - 1TET O1 2 2.055 2.500 1.954 - 1TET C2 3 1.821 2.512 1.955 - 1TET C3 4 1.818 2.413 1.854 - 1TET C4 5 1.689 2.372 1.803 - 1TET C5 6 1.573 2.424 1.855 - 1TET C6 7 1.443 2.378 1.804 - 1TET C7 8 1.344 2.328 1.891 - 1TET C8 9 1.220 2.313 1.839 - 1TET C9 10 1.189 2.325 1.700 - 1TET O2 11 1.061 2.296 1.670 - 1TET C10 12 1.022 2.311 1.533 - 1TET C11 13 1.295 2.358 1.613 - 1TET C12 14 1.417 2.390 1.665 - 1TET C13 15 1.373 2.304 2.038 - 1TET C14 16 1.297 2.361 2.141 - 1TET C15 17 1.341 2.340 2.272 - 1TET C16 18 1.448 2.256 2.304 - 1TET C17 19 1.516 2.192 2.201 - 1TET C18 20 1.481 2.219 2.071 - 1TET C19 21 1.620 2.093 2.247 - 1TET N1 22 1.722 2.082 2.139 - 1TET C20 23 1.565 1.957 2.282 - 1TET C21 24 1.574 2.528 1.951 - 1TET C22 25 1.700 2.569 1.995 - 1TET H1 26 1.907 2.355 1.826 - 1TET H2 27 1.675 2.300 1.723 - 1TET H3 28 1.141 2.291 1.910 - 1TET H4 29 1.091 2.250 1.474 - 1TET H5 30 1.036 2.418 1.511 - 1TET H6 31 0.919 2.276 1.515 - 1TET H7 32 1.276 2.361 1.505 - 1TET H8 33 1.488 2.424 1.590 - 1TET H9 34 1.216 2.429 2.120 - 1TET H10 35 1.295 2.385 2.359 - 1TET H11 36 1.478 2.239 2.407 - 1TET H12 37 1.530 2.168 1.989 - 1TET H13 38 1.667 2.142 2.332 - 1TET H14 39 1.689 2.092 2.043 - 1TET H15 40 1.523 1.953 2.382 - 1TET H16 41 1.645 1.881 2.276 - 1TET H17 42 1.488 1.925 2.211 - 1TET H18 43 1.480 2.579 1.972 - 1TET H19 44 1.704 2.646 2.072 - 2TET C23 45 1.854 2.035 2.146 - 2TET O3 46 1.912 1.999 2.246 - 2TET C24 47 1.924 2.018 2.017 - 2TET C25 48 1.882 2.091 1.902 - 2TET C26 49 1.955 2.084 1.782 - 2TET C27 50 2.073 2.011 1.768 - 2TET C28 51 2.130 1.986 1.629 - 2TET C29 52 2.271 2.000 1.590 - 2TET C30 53 2.301 1.975 1.456 - 2TET C31 54 2.207 1.950 1.360 - 2TET O4 55 2.245 1.942 1.231 - 2TET C32 56 2.212 1.816 1.178 - 2TET C33 57 2.075 1.963 1.395 - 2TET C34 58 2.039 1.972 1.527 - 2TET C35 59 2.378 2.037 1.691 - 2TET C36 60 2.495 1.961 1.695 - 2TET C37 61 2.580 1.973 1.803 - 2TET C38 62 2.566 2.071 1.899 - 2TET C39 63 2.458 2.161 1.895 - 2TET C40 64 2.365 2.143 1.790 - 2TET C41 65 2.440 2.268 1.995 - 2TET N2 66 2.314 2.248 2.064 - 2TET C42 67 2.453 2.410 1.931 - 2TET C43 68 2.119 1.939 1.881 - 2TET C44 69 2.038 1.940 1.999 - 2TET H20 70 1.789 2.147 1.907 - 2TET H21 71 1.914 2.134 1.696 - 2TET H22 72 2.407 1.982 1.431 - 2TET H23 73 2.276 1.799 1.090 - 2TET H24 74 2.109 1.809 1.145 - 2TET H25 75 2.231 1.732 1.246 - 2TET H26 76 2.005 1.966 1.312 - 2TET H27 77 1.934 1.969 1.555 - 2TET H28 78 2.516 1.886 1.620 - 2TET H29 79 2.662 1.902 1.815 - 2TET H30 80 2.639 2.075 1.979 - 2TET H31 81 2.274 2.199 1.777 - 2TET H32 82 2.527 2.259 2.062 - 2TET H33 83 2.234 2.290 2.019 - 2TET H34 84 2.546 2.410 1.875 - 2TET H35 85 2.451 2.487 2.008 - 2TET H36 86 2.373 2.429 1.860 - 2TET H37 87 2.208 1.878 1.872 - 2TET H38 88 2.073 1.886 2.087 - 3TET C45 89 2.294 2.256 2.200 - 3TET O5 90 2.395 2.239 2.267 - 3TET C46 91 2.161 2.273 2.269 - 3TET C47 92 2.048 2.298 2.190 - 3TET C48 93 1.928 2.330 2.245 - 3TET C49 94 1.909 2.355 2.380 - 3TET C50 95 1.778 2.406 2.441 - 3TET C51 96 1.730 2.367 2.571 - 3TET C52 97 1.621 2.431 2.625 - 3TET C53 98 1.551 2.529 2.550 - 3TET O6 99 1.429 2.566 2.599 - 3TET C54 100 1.378 2.692 2.583 - 3TET C55 101 1.593 2.557 2.418 - 3TET C56 102 1.712 2.502 2.368 - 3TET C57 103 1.791 2.263 2.660 - 3TET C58 104 1.823 2.293 2.793 - 3TET C59 105 1.889 2.195 2.869 - 3TET C60 106 1.921 2.071 2.827 - 3TET C61 107 1.893 2.040 2.690 - 3TET C62 108 1.833 2.138 2.609 - 3TET C63 109 1.935 1.907 2.635 - 3TET N3 110 2.043 1.916 2.534 - 3TET C64 111 1.812 1.840 2.574 - 3TET C65 112 2.023 2.337 2.462 - 3TET C66 113 2.147 2.292 2.405 - 3TET H39 114 2.055 2.290 2.082 - 3TET H40 115 1.835 2.335 2.189 - 3TET H41 116 1.575 2.407 2.719 - 3TET H42 117 1.299 2.712 2.656 - 3TET H43 118 1.325 2.695 2.486 - 3TET H44 119 1.457 2.767 2.588 - 3TET H45 120 1.535 2.632 2.364 - 3TET H46 121 1.738 2.523 2.265 - 3TET H47 122 1.801 2.391 2.836 - 3TET H48 123 1.909 2.220 2.973 - 3TET H49 124 1.967 1.993 2.886 - 3TET H50 125 1.814 2.113 2.505 - 3TET H51 126 1.962 1.829 2.709 - 3TET H52 127 2.019 1.953 2.442 - 3TET H53 128 1.851 1.752 2.520 - 3TET H54 129 1.764 1.899 2.496 - 3TET H55 130 1.734 1.813 2.646 - 3TET H56 131 2.008 2.360 2.566 - 3TET H57 132 2.233 2.279 2.469 - 4TET C67 133 2.171 1.878 2.563 - 4TET O7 134 2.202 1.849 2.677 - 4TET C68 135 2.262 1.859 2.451 - 4TET C69 136 2.249 1.936 2.337 - 4TET C70 137 2.330 1.904 2.230 - 4TET C71 138 2.437 1.807 2.232 - 4TET C72 139 2.520 1.762 2.119 - 4TET C73 140 2.660 1.793 2.119 - 4TET C74 141 2.744 1.748 2.018 - 4TET C75 142 2.692 1.664 1.914 - 4TET O8 143 2.765 1.622 1.810 - 4TET C76 144 2.890 1.689 1.782 - 4TET C77 145 2.553 1.630 1.922 - 4TET C78 146 2.469 1.690 2.017 - 4TET C79 147 2.725 1.866 2.225 - 4TET C80 148 2.823 1.801 2.302 - 4TET C81 149 2.873 1.853 2.420 - 4TET C82 150 2.823 1.978 2.467 - 4TET C83 151 2.739 2.051 2.385 - 4TET C84 152 2.687 1.994 2.272 - 4TET C85 153 2.688 2.185 2.424 - 4TET N4 154 2.790 2.275 2.472 - 4TET C86 155 2.584 2.169 2.548 - 4TET C87 156 2.447 1.734 2.355 - 4TET C88 157 2.360 1.755 2.457 - 4TET H58 158 2.178 2.018 2.327 - 4TET H59 159 2.308 1.962 2.141 - 4TET H60 160 2.849 1.778 2.028 - 4TET H61 161 2.858 1.793 1.774 - 4TET H62 162 2.929 1.657 1.685 - 4TET H63 163 2.964 1.676 1.862 - 4TET H64 164 2.502 1.579 1.839 - 4TET H65 165 2.361 1.689 2.010 - 4TET H66 166 2.848 1.700 2.273 - 4TET H67 167 2.947 1.803 2.482 - 4TET H68 168 2.844 2.023 2.563 - 4TET H69 169 2.616 2.046 2.208 - 4TET H70 170 2.639 2.230 2.337 - 4TET H71 171 2.844 2.241 2.552 - 4TET H72 172 2.506 2.100 2.515 - 4TET H73 173 2.536 2.265 2.569 - 4TET H74 174 2.636 2.140 2.639 - 4TET H75 175 2.530 1.665 2.363 - 4TET H76 176 2.372 1.697 2.549 - 5CAP C89 177 2.093 2.698 2.136 - 5CAP O9 178 1.963 2.653 2.094 - 5CAP H77 179 2.065 2.779 2.205 - 5CAP H78 180 2.152 2.724 2.048 - 5CAP H79 181 2.155 2.627 2.190 - 6CAP C90 182 2.954 2.610 2.225 - 6CAP C91 183 2.884 2.478 2.167 - 6CAP C92 184 2.999 2.394 2.105 - 6CAP C93 185 2.781 2.523 2.058 - 6CAP O10 186 2.815 2.392 2.259 - 6CAP C94 187 2.860 2.357 2.386 - 6CAP O11 188 2.948 2.409 2.450 - 6CAP H80 189 2.976 2.677 2.142 - 6CAP H81 190 3.048 2.586 2.275 - 6CAP H82 191 2.878 2.651 2.292 - 6CAP H83 192 2.958 2.302 2.061 - 6CAP H84 193 3.072 2.372 2.183 - 6CAP H85 194 3.044 2.444 2.019 - 6CAP H86 195 2.705 2.592 2.098 - 6CAP H87 196 2.839 2.568 1.977 - 6CAP H88 197 2.725 2.434 2.027 - 4.32168 4.32168 4.32168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44800.0 - 197 - 1TET C1 1 1.978 2.563 1.987 - 1TET O1 2 2.080 2.511 1.935 - 1TET C2 3 1.843 2.523 1.938 - 1TET C3 4 1.826 2.421 1.837 - 1TET C4 5 1.701 2.379 1.792 - 1TET C5 6 1.591 2.436 1.847 - 1TET C6 7 1.458 2.400 1.799 - 1TET C7 8 1.359 2.353 1.894 - 1TET C8 9 1.225 2.341 1.861 - 1TET C9 10 1.189 2.365 1.727 - 1TET O2 11 1.063 2.365 1.683 - 1TET C10 12 0.957 2.396 1.777 - 1TET C11 13 1.288 2.398 1.634 - 1TET C12 14 1.421 2.408 1.669 - 1TET C13 15 1.392 2.309 2.037 - 1TET C14 16 1.320 2.345 2.147 - 1TET C15 17 1.345 2.305 2.278 - 1TET C16 18 1.459 2.231 2.302 - 1TET C17 19 1.532 2.182 2.197 - 1TET C18 20 1.501 2.224 2.067 - 1TET C19 21 1.638 2.077 2.233 - 1TET N1 22 1.735 2.059 2.127 - 1TET C20 23 1.578 1.943 2.278 - 1TET C21 24 1.603 2.538 1.950 - 1TET C22 25 1.726 2.582 1.992 - 1TET H1 26 1.913 2.364 1.808 - 1TET H2 27 1.694 2.299 1.720 - 1TET H3 28 1.148 2.308 1.930 - 1TET H4 29 0.913 2.307 1.820 - 1TET H5 30 0.878 2.450 1.722 - 1TET H6 31 0.988 2.459 1.861 - 1TET H7 32 1.257 2.426 1.533 - 1TET H8 33 1.496 2.442 1.598 - 1TET H9 34 1.238 2.412 2.125 - 1TET H10 35 1.286 2.346 2.360 - 1TET H11 36 1.480 2.198 2.403 - 1TET H12 37 1.558 2.178 1.987 - 1TET H13 38 1.696 2.119 2.316 - 1TET H14 39 1.705 2.083 2.033 - 1TET H15 40 1.504 1.911 2.204 - 1TET H16 41 1.522 1.947 2.372 - 1TET H17 42 1.653 1.865 2.289 - 1TET H18 43 1.514 2.583 1.991 - 1TET H19 44 1.737 2.665 2.061 - 2TET C23 45 1.868 2.027 2.138 - 2TET O3 46 1.913 1.997 2.247 - 2TET C24 47 1.946 2.013 2.015 - 2TET C25 48 1.899 2.069 1.894 - 2TET C26 49 1.969 2.048 1.776 - 2TET C27 50 2.087 1.969 1.776 - 2TET C28 51 2.160 1.957 1.650 - 2TET C29 52 2.303 1.965 1.636 - 2TET C30 53 2.369 1.937 1.517 - 2TET C31 54 2.297 1.912 1.399 - 2TET O4 55 2.355 1.870 1.283 - 2TET C32 56 2.487 1.908 1.249 - 2TET C33 57 2.157 1.906 1.408 - 2TET C34 58 2.090 1.927 1.532 - 2TET C35 59 2.387 2.013 1.745 - 2TET C36 60 2.510 1.949 1.775 - 2TET C37 61 2.596 2.000 1.868 - 2TET C38 62 2.560 2.116 1.939 - 2TET C39 63 2.436 2.182 1.916 - 2TET C40 64 2.354 2.133 1.820 - 2TET C41 65 2.396 2.304 1.992 - 2TET N2 66 2.270 2.296 2.061 - 2TET C42 67 2.384 2.428 1.898 - 2TET C43 68 2.136 1.919 1.896 - 2TET C44 69 2.065 1.940 2.017 - 2TET H20 70 1.802 2.119 1.896 - 2TET H21 71 1.921 2.084 1.686 - 2TET H22 72 2.478 1.935 1.517 - 2TET H23 73 2.513 1.871 1.151 - 2TET H24 74 2.561 1.871 1.320 - 2TET H25 75 2.489 2.017 1.238 - 2TET H26 76 2.103 1.869 1.322 - 2TET H27 77 1.983 1.917 1.530 - 2TET H28 78 2.532 1.860 1.716 - 2TET H29 79 2.698 1.966 1.886 - 2TET H30 80 2.625 2.160 2.015 - 2TET H31 81 2.258 2.178 1.801 - 2TET H32 82 2.478 2.326 2.063 - 2TET H33 83 2.192 2.345 2.019 - 2TET H34 84 2.466 2.440 1.828 - 2TET H35 85 2.364 2.514 1.962 - 2TET H36 86 2.296 2.412 1.833 - 2TET H37 87 2.223 1.855 1.892 - 2TET H38 88 2.102 1.897 2.109 - 3TET C45 89 2.258 2.278 2.196 - 3TET O5 90 2.357 2.255 2.260 - 3TET C46 91 2.128 2.307 2.261 - 3TET C47 92 2.011 2.314 2.185 - 3TET C48 93 1.894 2.352 2.249 - 3TET C49 94 1.886 2.373 2.387 - 3TET C50 95 1.757 2.411 2.446 - 3TET C51 96 1.719 2.364 2.576 - 3TET C52 97 1.612 2.422 2.633 - 3TET C53 98 1.524 2.504 2.568 - 3TET O6 99 1.415 2.545 2.640 - 3TET C54 100 1.354 2.668 2.607 - 3TET C55 101 1.550 2.542 2.438 - 3TET C56 102 1.667 2.500 2.375 - 3TET C57 103 1.791 2.263 2.650 - 3TET C58 104 1.820 2.294 2.784 - 3TET C59 105 1.881 2.204 2.863 - 3TET C60 106 1.916 2.077 2.812 - 3TET C61 107 1.886 2.041 2.680 - 3TET C62 108 1.821 2.137 2.600 - 3TET C63 109 1.913 1.903 2.622 - 3TET N3 110 2.018 1.897 2.525 - 3TET C64 111 1.784 1.841 2.577 - 3TET C65 112 2.001 2.361 2.460 - 3TET C66 113 2.120 2.327 2.402 - 3TET H39 114 2.016 2.286 2.080 - 3TET H40 115 1.798 2.365 2.199 - 3TET H41 116 1.582 2.392 2.733 - 3TET H42 117 1.287 2.701 2.686 - 3TET H43 118 1.291 2.645 2.519 - 3TET H44 119 1.435 2.737 2.580 - 3TET H45 120 1.484 2.611 2.385 - 3TET H46 121 1.674 2.533 2.273 - 3TET H47 122 1.803 2.391 2.831 - 3TET H48 123 1.896 2.229 2.968 - 3TET H49 124 1.962 2.000 2.873 - 3TET H50 125 1.795 2.109 2.499 - 3TET H51 126 1.938 1.839 2.708 - 3TET H52 127 2.013 1.938 2.432 - 3TET H53 128 1.795 1.734 2.556 - 3TET H54 129 1.761 1.885 2.479 - 3TET H55 130 1.709 1.865 2.652 - 3TET H56 131 1.995 2.371 2.568 - 3TET H57 132 2.210 2.318 2.463 - 4TET C67 133 2.141 1.838 2.550 - 4TET O7 134 2.165 1.794 2.659 - 4TET C68 135 2.236 1.826 2.441 - 4TET C69 136 2.243 1.920 2.331 - 4TET C70 137 2.350 1.909 2.234 - 4TET C71 138 2.442 1.802 2.237 - 4TET C72 139 2.541 1.766 2.131 - 4TET C73 140 2.677 1.772 2.140 - 4TET C74 141 2.758 1.710 2.040 - 4TET C75 142 2.701 1.643 1.927 - 4TET O8 143 2.779 1.590 1.828 - 4TET C76 144 2.729 1.474 1.753 - 4TET C77 145 2.557 1.643 1.920 - 4TET C78 146 2.485 1.703 2.020 - 4TET C79 147 2.737 1.856 2.243 - 4TET C80 148 2.843 1.810 2.326 - 4TET C81 149 2.897 1.893 2.422 - 4TET C82 150 2.851 2.021 2.437 - 4TET C83 151 2.748 2.071 2.354 - 4TET C84 152 2.695 1.989 2.258 - 4TET C85 153 2.692 2.211 2.377 - 4TET N4 154 2.809 2.301 2.380 - 4TET C86 155 2.612 2.224 2.508 - 4TET C87 156 2.429 1.709 2.344 - 4TET C88 157 2.337 1.727 2.445 - 4TET H58 158 2.176 2.005 2.331 - 4TET H59 159 2.352 1.980 2.151 - 4TET H60 160 2.865 1.718 2.052 - 4TET H61 161 2.668 1.408 1.815 - 4TET H62 162 2.816 1.425 1.710 - 4TET H63 163 2.664 1.513 1.674 - 4TET H64 164 2.509 1.600 1.831 - 4TET H65 165 2.378 1.712 2.007 - 4TET H66 166 2.884 1.710 2.313 - 4TET H67 167 2.980 1.865 2.486 - 4TET H68 168 2.893 2.079 2.517 - 4TET H69 169 2.623 2.029 2.187 - 4TET H70 170 2.633 2.231 2.288 - 4TET H71 171 2.865 2.295 2.466 - 4TET H72 172 2.534 2.148 2.517 - 4TET H73 173 2.563 2.320 2.525 - 4TET H74 174 2.686 2.211 2.588 - 4TET H75 175 2.500 1.627 2.346 - 4TET H76 176 2.334 1.648 2.518 - 5CAP C89 177 2.120 2.673 2.152 - 5CAP O9 178 1.989 2.657 2.088 - 5CAP H77 179 2.123 2.769 2.206 - 5CAP H78 180 2.205 2.687 2.084 - 5CAP H79 181 2.141 2.589 2.218 - 6CAP C90 182 2.864 2.626 2.114 - 6CAP C91 183 2.848 2.485 2.059 - 6CAP C92 184 2.987 2.442 2.003 - 6CAP C93 185 2.736 2.481 1.954 - 6CAP O10 186 2.797 2.394 2.163 - 6CAP C94 187 2.868 2.368 2.276 - 6CAP O11 188 2.976 2.416 2.312 - 6CAP H80 189 2.771 2.658 2.162 - 6CAP H81 190 2.887 2.699 2.036 - 6CAP H82 191 2.937 2.627 2.194 - 6CAP H83 192 2.980 2.346 1.950 - 6CAP H84 193 3.066 2.442 2.077 - 6CAP H85 194 3.018 2.514 1.926 - 6CAP H86 195 2.638 2.499 2.001 - 6CAP H87 196 2.763 2.553 1.877 - 6CAP H88 197 2.734 2.384 1.905 - 4.32722 4.32722 4.32722 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 45200.0 - 197 - 1TET C1 1 1.713 2.353 1.722 - 1TET O1 2 1.766 2.375 1.611 - 1TET C2 3 1.659 2.218 1.742 - 1TET C3 4 1.698 2.105 1.673 - 1TET C4 5 1.652 1.977 1.704 - 1TET C5 6 1.557 1.961 1.803 - 1TET C6 7 1.487 1.830 1.826 - 1TET C7 8 1.455 1.783 1.956 - 1TET C8 9 1.381 1.662 1.971 - 1TET C9 10 1.350 1.576 1.859 - 1TET O2 11 1.286 1.454 1.872 - 1TET C10 12 1.252 1.405 1.999 - 1TET C11 13 1.392 1.623 1.734 - 1TET C12 14 1.458 1.745 1.719 - 1TET C13 15 1.499 1.856 2.077 - 1TET C14 16 1.408 1.893 2.181 - 1TET C15 17 1.452 1.951 2.299 - 1TET C16 18 1.589 1.973 2.321 - 1TET C17 19 1.677 1.939 2.218 - 1TET C18 20 1.635 1.885 2.099 - 1TET C19 21 1.821 1.977 2.232 - 1TET N1 22 1.893 2.029 2.115 - 1TET C20 23 1.890 1.847 2.282 - 1TET C21 24 1.508 2.074 1.871 - 1TET C22 25 1.560 2.200 1.842 - 1TET H1 26 1.772 2.122 1.595 - 1TET H2 27 1.694 1.889 1.655 - 1TET H3 28 1.356 1.632 2.072 - 1TET H4 29 1.341 1.406 2.062 - 1TET H5 30 1.213 1.303 1.991 - 1TET H6 31 1.173 1.460 2.050 - 1TET H7 32 1.371 1.564 1.645 - 1TET H8 33 1.481 1.782 1.620 - 1TET H9 34 1.303 1.865 2.180 - 1TET H10 35 1.379 1.975 2.377 - 1TET H11 36 1.623 2.023 2.411 - 1TET H12 37 1.706 1.861 2.020 - 1TET H13 38 1.834 2.057 2.304 - 1TET H14 39 1.894 1.980 2.026 - 1TET H15 40 1.897 1.783 2.194 - 1TET H16 41 1.830 1.811 2.367 - 1TET H17 42 1.988 1.876 2.321 - 1TET H18 43 1.421 2.067 1.937 - 1TET H19 44 1.513 2.278 1.903 - 2TET C23 45 1.917 2.166 2.094 - 2TET O3 46 1.905 2.241 2.187 - 2TET C24 47 1.975 2.217 1.967 - 2TET C25 48 1.992 2.350 1.937 - 2TET C26 49 2.046 2.389 1.813 - 2TET C27 50 2.079 2.302 1.712 - 2TET C28 51 2.134 2.345 1.591 - 2TET C29 52 2.259 2.297 1.542 - 2TET C30 53 2.300 2.331 1.411 - 2TET C31 54 2.221 2.421 1.336 - 2TET O4 55 2.272 2.464 1.214 - 2TET C32 56 2.185 2.464 1.102 - 2TET C33 57 2.108 2.476 1.386 - 2TET C34 58 2.057 2.436 1.508 - 2TET C35 59 2.331 2.194 1.617 - 2TET C36 60 2.330 2.061 1.577 - 2TET C37 61 2.370 1.954 1.663 - 2TET C38 62 2.427 1.995 1.784 - 2TET C39 63 2.445 2.127 1.823 - 2TET C40 64 2.392 2.227 1.737 - 2TET C41 65 2.508 2.159 1.958 - 2TET N2 66 2.423 2.261 2.019 - 2TET C42 67 2.648 2.232 1.937 - 2TET C43 68 2.050 2.167 1.736 - 2TET C44 69 2.001 2.128 1.858 - 2TET H20 70 1.960 2.429 2.004 - 2TET H21 71 2.059 2.494 1.787 - 2TET H22 72 2.394 2.298 1.368 - 2TET H23 73 2.114 2.547 1.102 - 2TET H24 74 2.131 2.369 1.097 - 2TET H25 75 2.252 2.477 1.017 - 2TET H26 76 2.061 2.546 1.318 - 2TET H27 77 1.962 2.479 1.537 - 2TET H28 78 2.278 2.029 1.487 - 2TET H29 79 2.371 1.849 1.641 - 2TET H30 80 2.469 1.922 1.851 - 2TET H31 81 2.388 2.328 1.773 - 2TET H32 82 2.517 2.068 2.018 - 2TET H33 83 2.339 2.278 1.965 - 2TET H34 84 2.636 2.319 1.873 - 2TET H35 85 2.718 2.159 1.895 - 2TET H36 86 2.689 2.269 2.032 - 2TET H37 87 2.069 2.093 1.660 - 2TET H38 88 1.984 2.021 1.866 - 3TET C45 89 2.422 2.293 2.150 - 3TET O5 90 2.507 2.242 2.224 - 3TET C46 91 2.339 2.404 2.197 - 3TET C47 92 2.251 2.467 2.108 - 3TET C48 93 2.172 2.574 2.148 - 3TET C49 94 2.170 2.611 2.284 - 3TET C50 95 2.103 2.743 2.325 - 3TET C51 96 2.053 2.771 2.456 - 3TET C52 97 2.001 2.897 2.486 - 3TET C53 98 1.996 3.002 2.395 - 3TET O6 99 1.955 3.120 2.445 - 3TET C54 100 1.899 3.219 2.352 - 3TET C55 101 2.046 2.974 2.264 - 3TET C56 102 2.092 2.848 2.231 - 3TET C57 103 2.040 2.664 2.560 - 3TET C58 104 2.082 2.679 2.694 - 3TET C59 105 2.075 2.574 2.783 - 3TET C60 106 2.015 2.450 2.746 - 3TET C61 107 1.971 2.438 2.614 - 3TET C62 108 1.979 2.543 2.523 - 3TET C63 109 1.892 2.314 2.580 - 3TET N3 110 1.972 2.228 2.491 - 3TET C64 111 1.758 2.340 2.512 - 3TET C65 112 2.250 2.540 2.377 - 3TET C66 113 2.338 2.438 2.332 - 3TET H39 114 2.249 2.441 2.003 - 3TET H40 115 2.112 2.626 2.075 - 3TET H41 116 1.963 2.915 2.586 - 3TET H42 117 1.970 3.250 2.275 - 3TET H43 118 1.876 3.308 2.413 - 3TET H44 119 1.804 3.192 2.306 - 3TET H45 120 2.042 3.040 2.178 - 3TET H46 121 2.127 2.840 2.128 - 3TET H47 122 2.123 2.776 2.721 - 3TET H48 123 2.117 2.590 2.881 - 3TET H49 124 2.005 2.369 2.818 - 3TET H50 125 1.941 2.531 2.422 - 3TET H51 126 1.863 2.264 2.673 - 3TET H52 127 1.974 2.243 2.391 - 3TET H53 128 1.713 2.245 2.480 - 3TET H54 129 1.770 2.390 2.416 - 3TET H55 130 1.684 2.389 2.576 - 3TET H56 131 2.267 2.569 2.481 - 3TET H57 132 2.400 2.382 2.401 - 4TET C67 133 2.068 2.136 2.533 - 4TET O7 134 2.072 2.119 2.655 - 4TET C68 135 2.146 2.055 2.438 - 4TET C69 136 2.164 2.103 2.311 - 4TET C70 137 2.228 2.034 2.206 - 4TET C71 138 2.275 1.904 2.232 - 4TET C72 139 2.323 1.810 2.127 - 4TET C73 140 2.436 1.728 2.144 - 4TET C74 141 2.467 1.627 2.049 - 4TET C75 142 2.388 1.620 1.932 - 4TET O8 143 2.424 1.525 1.840 - 4TET C76 144 2.560 1.527 1.797 - 4TET C77 145 2.274 1.703 1.918 - 4TET C78 146 2.247 1.799 2.010 - 4TET C79 147 2.539 1.747 2.252 - 4TET C80 148 2.596 1.636 2.315 - 4TET C81 149 2.704 1.646 2.400 - 4TET C82 150 2.759 1.771 2.431 - 4TET C83 151 2.709 1.885 2.365 - 4TET C84 152 2.592 1.872 2.286 - 4TET C85 153 2.764 2.019 2.386 - 4TET N4 154 2.661 2.113 2.426 - 4TET C86 155 2.824 2.082 2.253 - 4TET C87 156 2.271 1.858 2.362 - 4TET C88 157 2.211 1.933 2.462 - 4TET H58 158 2.128 2.202 2.283 - 4TET H59 159 2.238 2.077 2.106 - 4TET H60 160 2.556 1.565 2.064 - 4TET H61 161 2.592 1.630 1.782 - 4TET H62 162 2.569 1.468 1.706 - 4TET H63 163 2.620 1.489 1.880 - 4TET H64 164 2.210 1.705 1.831 - 4TET H65 165 2.153 1.854 2.009 - 4TET H66 166 2.561 1.534 2.302 - 4TET H67 167 2.742 1.556 2.448 - 4TET H68 168 2.845 1.782 2.495 - 4TET H69 169 2.547 1.962 2.247 - 4TET H70 170 2.846 2.012 2.459 - 4TET H71 171 2.595 2.147 2.356 - 4TET H72 172 2.852 2.183 2.285 - 4TET H73 173 2.744 2.085 2.180 - 4TET H74 174 2.912 2.028 2.215 - 4TET H75 175 2.295 1.754 2.384 - 4TET H76 176 2.213 1.891 2.563 - 5CAP C89 177 1.732 2.575 1.776 - 5CAP O9 178 1.689 2.447 1.819 - 5CAP H77 179 1.687 2.645 1.847 - 5CAP H78 180 1.697 2.609 1.678 - 5CAP H79 181 1.841 2.584 1.782 - 6CAP C90 182 2.412 2.133 2.758 - 6CAP C91 183 2.482 2.263 2.705 - 6CAP C92 184 2.591 2.309 2.804 - 6CAP C93 185 2.391 2.384 2.689 - 6CAP O10 186 2.543 2.236 2.579 - 6CAP C94 187 2.631 2.134 2.560 - 6CAP O11 188 2.679 2.058 2.646 - 6CAP H80 189 2.348 2.159 2.844 - 6CAP H81 190 2.486 2.062 2.797 - 6CAP H82 191 2.352 2.082 2.684 - 6CAP H83 192 2.657 2.389 2.768 - 6CAP H84 193 2.658 2.228 2.836 - 6CAP H85 194 2.542 2.346 2.894 - 6CAP H86 195 2.360 2.415 2.788 - 6CAP H87 196 2.448 2.470 2.653 - 6CAP H88 197 2.301 2.361 2.631 - 4.32528 4.32528 4.32528 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 47200.0 - 197 - 1TET C1 1 1.502 2.890 1.975 - 1TET O1 2 1.424 2.978 1.989 - 1TET C2 3 1.446 2.752 1.957 - 1TET C3 4 1.536 2.646 1.941 - 1TET C4 5 1.484 2.520 1.929 - 1TET C5 6 1.341 2.499 1.917 - 1TET C6 7 1.283 2.361 1.898 - 1TET C7 8 1.313 2.251 1.979 - 1TET C8 9 1.255 2.121 1.963 - 1TET C9 10 1.157 2.097 1.860 - 1TET O2 11 1.111 1.970 1.852 - 1TET C10 12 1.013 1.933 1.754 - 1TET C11 13 1.136 2.203 1.768 - 1TET C12 14 1.200 2.334 1.790 - 1TET C13 15 1.405 2.262 2.097 - 1TET C14 16 1.395 2.362 2.192 - 1TET C15 17 1.482 2.357 2.301 - 1TET C16 18 1.586 2.263 2.316 - 1TET C17 19 1.593 2.166 2.223 - 1TET C18 20 1.495 2.157 2.121 - 1TET C19 21 1.704 2.064 2.229 - 1TET N1 22 1.774 2.059 2.101 - 1TET C20 23 1.650 1.924 2.262 - 1TET C21 24 1.254 2.606 1.922 - 1TET C22 25 1.307 2.731 1.947 - 1TET H1 26 1.644 2.662 1.939 - 1TET H2 27 1.548 2.434 1.926 - 1TET H3 28 1.286 2.033 2.018 - 1TET H4 29 0.933 2.004 1.733 - 1TET H5 30 0.962 1.844 1.793 - 1TET H6 31 1.055 1.915 1.654 - 1TET H7 32 1.067 2.197 1.684 - 1TET H8 33 1.178 2.419 1.727 - 1TET H9 34 1.325 2.445 2.200 - 1TET H10 35 1.483 2.442 2.369 - 1TET H11 36 1.661 2.276 2.393 - 1TET H12 37 1.513 2.087 2.039 - 1TET H13 38 1.768 2.108 2.305 - 1TET H14 39 1.729 2.095 2.017 - 1TET H15 40 1.598 1.941 2.357 - 1TET H16 41 1.731 1.852 2.284 - 1TET H17 42 1.583 1.888 2.184 - 1TET H18 43 1.147 2.586 1.924 - 1TET H19 44 1.239 2.814 1.964 - 2TET C23 45 1.897 2.007 2.079 - 2TET O3 46 1.963 1.971 2.177 - 2TET C24 47 1.962 2.008 1.946 - 2TET C25 48 1.929 2.097 1.842 - 2TET C26 49 1.980 2.083 1.714 - 2TET C27 50 2.081 1.991 1.684 - 2TET C28 51 2.146 1.994 1.551 - 2TET C29 52 2.287 1.976 1.525 - 2TET C30 53 2.332 1.981 1.390 - 2TET C31 54 2.248 1.998 1.282 - 2TET O4 55 2.290 1.983 1.148 - 2TET C32 56 2.220 2.051 1.041 - 2TET C33 57 2.111 2.011 1.313 - 2TET C34 58 2.064 2.016 1.443 - 2TET C35 59 2.385 1.947 1.632 - 2TET C36 60 2.458 1.824 1.635 - 2TET C37 61 2.556 1.806 1.731 - 2TET C38 62 2.584 1.901 1.827 - 2TET C39 63 2.512 2.019 1.828 - 2TET C40 64 2.410 2.041 1.736 - 2TET C41 65 2.545 2.127 1.929 - 2TET N2 66 2.420 2.179 1.990 - 2TET C42 67 2.628 2.243 1.863 - 2TET C43 68 2.111 1.897 1.790 - 2TET C44 69 2.050 1.906 1.917 - 2TET H20 70 1.871 2.186 1.864 - 2TET H21 71 1.951 2.154 1.637 - 2TET H22 72 2.437 1.963 1.371 - 2TET H23 73 2.175 2.146 1.074 - 2TET H24 74 2.145 1.991 0.989 - 2TET H25 75 2.295 2.079 0.968 - 2TET H26 76 2.041 2.020 1.232 - 2TET H27 77 1.955 2.031 1.445 - 2TET H28 78 2.449 1.753 1.554 - 2TET H29 79 2.627 1.723 1.735 - 2TET H30 80 2.665 1.884 1.898 - 2TET H31 81 2.349 2.131 1.729 - 2TET H32 82 2.611 2.079 2.001 - 2TET H33 83 2.346 2.205 1.925 - 2TET H34 84 2.569 2.295 1.788 - 2TET H35 85 2.715 2.196 1.816 - 2TET H36 86 2.652 2.324 1.933 - 2TET H37 87 2.188 1.823 1.771 - 2TET H38 88 2.075 1.840 2.000 - 3TET C45 89 2.420 2.246 2.114 - 3TET O5 90 2.522 2.260 2.178 - 3TET C46 91 2.288 2.292 2.170 - 3TET C47 92 2.166 2.254 2.113 - 3TET C48 93 2.051 2.318 2.151 - 3TET C49 94 2.052 2.410 2.256 - 3TET C50 95 1.926 2.476 2.300 - 3TET C51 96 1.877 2.473 2.434 - 3TET C52 97 1.763 2.552 2.468 - 3TET C53 98 1.694 2.629 2.373 - 3TET O6 99 1.575 2.692 2.412 - 3TET C54 100 1.481 2.737 2.306 - 3TET C55 101 1.740 2.630 2.242 - 3TET C56 102 1.855 2.562 2.210 - 3TET C57 103 1.930 2.381 2.540 - 3TET C58 104 1.977 2.440 2.660 - 3TET C59 105 2.034 2.366 2.760 - 3TET C60 106 2.062 2.231 2.739 - 3TET C61 107 2.015 2.166 2.624 - 3TET C62 108 1.957 2.241 2.520 - 3TET C63 109 2.027 2.014 2.618 - 3TET N3 110 2.120 1.979 2.520 - 3TET C64 111 1.896 1.942 2.585 - 3TET C65 112 2.174 2.445 2.316 - 3TET C66 113 2.293 2.388 2.268 - 3TET H39 114 2.161 2.174 2.040 - 3TET H40 115 1.960 2.299 2.097 - 3TET H41 116 1.720 2.558 2.567 - 3TET H42 117 1.440 2.652 2.250 - 3TET H43 118 1.529 2.805 2.236 - 3TET H44 119 1.395 2.788 2.350 - 3TET H45 120 1.692 2.688 2.164 - 3TET H46 121 1.895 2.570 2.110 - 3TET H47 122 1.965 2.545 2.681 - 3TET H48 123 2.060 2.415 2.853 - 3TET H49 124 2.097 2.178 2.827 - 3TET H50 125 1.930 2.184 2.432 - 3TET H51 126 2.059 1.980 2.717 - 3TET H52 127 2.089 1.945 2.429 - 3TET H53 128 1.912 1.833 2.590 - 3TET H54 129 1.855 1.967 2.486 - 3TET H55 130 1.822 1.960 2.663 - 3TET H56 131 2.173 2.531 2.383 - 3TET H57 132 2.393 2.406 2.305 - 4TET C67 133 2.255 1.986 2.540 - 4TET O7 134 2.306 2.013 2.654 - 4TET C68 135 2.347 1.945 2.432 - 4TET C69 136 2.308 1.946 2.297 - 4TET C70 137 2.392 1.881 2.206 - 4TET C71 138 2.516 1.829 2.238 - 4TET C72 139 2.605 1.751 2.147 - 4TET C73 140 2.746 1.754 2.146 - 4TET C74 141 2.823 1.669 2.063 - 4TET C75 142 2.754 1.578 1.982 - 4TET O8 143 2.833 1.493 1.907 - 4TET C76 144 2.784 1.377 1.839 - 4TET C77 145 2.615 1.571 1.983 - 4TET C78 146 2.539 1.657 2.063 - 4TET C79 147 2.832 1.844 2.229 - 4TET C80 148 2.944 1.791 2.299 - 4TET C81 149 3.018 1.872 2.387 - 4TET C82 150 2.999 2.012 2.396 - 4TET C83 151 2.888 2.071 2.323 - 4TET C84 152 2.809 1.982 2.245 - 4TET C85 153 2.867 2.227 2.329 - 4TET N4 154 2.739 2.249 2.387 - 4TET C86 155 2.858 2.290 2.190 - 4TET C87 156 2.556 1.840 2.372 - 4TET C88 157 2.467 1.896 2.474 - 4TET H58 158 2.213 1.977 2.255 - 4TET H59 159 2.358 1.879 2.103 - 4TET H60 160 2.930 1.655 2.049 - 4TET H61 161 2.716 1.412 1.761 - 4TET H62 162 2.731 1.314 1.912 - 4TET H63 163 2.872 1.324 1.800 - 4TET H64 164 2.561 1.502 1.917 - 4TET H65 165 2.430 1.660 2.070 - 4TET H66 166 2.962 1.684 2.298 - 4TET H67 167 3.103 1.834 2.444 - 4TET H68 168 3.062 2.083 2.449 - 4TET H69 169 2.715 2.026 2.212 - 4TET H70 170 2.939 2.286 2.386 - 4TET H71 171 2.654 2.274 2.336 - 4TET H72 172 2.850 2.399 2.200 - 4TET H73 173 2.783 2.235 2.133 - 4TET H74 174 2.946 2.269 2.129 - 4TET H75 175 2.646 1.791 2.406 - 4TET H76 176 2.496 1.880 2.577 - 5CAP C89 177 1.689 3.034 1.984 - 5CAP O9 178 1.632 2.902 1.963 - 5CAP H77 179 1.675 3.097 1.896 - 5CAP H78 180 1.794 3.023 2.009 - 5CAP H79 181 1.639 3.079 2.071 - 6CAP C90 182 2.588 2.464 2.745 - 6CAP C91 183 2.535 2.344 2.662 - 6CAP C92 184 2.386 2.369 2.624 - 6CAP C93 185 2.533 2.218 2.754 - 6CAP O10 186 2.594 2.323 2.535 - 6CAP C94 187 2.715 2.271 2.524 - 6CAP O11 188 2.804 2.260 2.609 - 6CAP H80 189 2.593 2.558 2.688 - 6CAP H81 190 2.689 2.447 2.783 - 6CAP H82 191 2.527 2.478 2.834 - 6CAP H83 192 2.333 2.280 2.589 - 6CAP H84 193 2.376 2.451 2.551 - 6CAP H85 194 2.335 2.400 2.715 - 6CAP H86 195 2.533 2.130 2.689 - 6CAP H87 196 2.622 2.216 2.817 - 6CAP H88 197 2.441 2.217 2.813 - 4.32704 4.32704 4.32704 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 47800.0 - 197 - 1TET C1 1 1.631 2.375 1.813 - 1TET O1 2 1.687 2.437 1.720 - 1TET C2 3 1.605 2.232 1.799 - 1TET C3 4 1.691 2.154 1.712 - 1TET C4 5 1.661 2.016 1.705 - 1TET C5 6 1.567 1.951 1.785 - 1TET C6 7 1.551 1.801 1.784 - 1TET C7 8 1.533 1.723 1.901 - 1TET C8 9 1.499 1.589 1.889 - 1TET C9 10 1.494 1.529 1.767 - 1TET O2 11 1.468 1.392 1.764 - 1TET C10 12 1.372 1.354 1.664 - 1TET C11 13 1.512 1.600 1.651 - 1TET C12 14 1.544 1.733 1.660 - 1TET C13 15 1.540 1.771 2.038 - 1TET C14 16 1.439 1.747 2.139 - 1TET C15 17 1.449 1.796 2.268 - 1TET C16 18 1.565 1.868 2.302 - 1TET C17 19 1.667 1.896 2.212 - 1TET C18 20 1.650 1.845 2.081 - 1TET C19 21 1.790 1.972 2.243 - 1TET N1 22 1.835 2.051 2.130 - 1TET C20 23 1.904 1.870 2.275 - 1TET C21 24 1.487 2.035 1.864 - 1TET C22 25 1.500 2.172 1.869 - 1TET H1 26 1.775 2.193 1.656 - 1TET H2 27 1.719 1.971 1.624 - 1TET H3 28 1.490 1.531 1.980 - 1TET H4 29 1.411 1.368 1.563 - 1TET H5 30 1.282 1.415 1.668 - 1TET H6 31 1.341 1.249 1.671 - 1TET H7 32 1.503 1.559 1.550 - 1TET H8 33 1.558 1.789 1.567 - 1TET H9 34 1.356 1.683 2.113 - 1TET H10 35 1.373 1.778 2.344 - 1TET H11 36 1.587 1.907 2.402 - 1TET H12 37 1.735 1.850 2.012 - 1TET H13 38 1.776 2.041 2.327 - 1TET H14 39 1.826 2.014 2.035 - 1TET H15 40 1.971 1.906 2.353 - 1TET H16 41 1.955 1.842 2.181 - 1TET H17 42 1.853 1.781 2.311 - 1TET H18 43 1.406 1.996 1.924 - 1TET H19 44 1.437 2.238 1.926 - 2TET C23 45 1.878 2.180 2.126 - 2TET O3 46 1.869 2.252 2.226 - 2TET C24 47 1.939 2.226 1.993 - 2TET C25 48 1.954 2.362 1.960 - 2TET C26 49 2.014 2.397 1.833 - 2TET C27 50 2.050 2.296 1.740 - 2TET C28 51 2.102 2.342 1.609 - 2TET C29 52 2.225 2.300 1.547 - 2TET C30 53 2.251 2.338 1.420 - 2TET C31 54 2.160 2.414 1.341 - 2TET O4 55 2.190 2.456 1.215 - 2TET C32 56 2.265 2.361 1.133 - 2TET C33 57 2.045 2.464 1.404 - 2TET C34 58 2.018 2.428 1.537 - 2TET C35 59 2.310 2.205 1.614 - 2TET C36 60 2.326 2.068 1.573 - 2TET C37 61 2.403 1.978 1.640 - 2TET C38 62 2.460 2.017 1.764 - 2TET C39 63 2.450 2.147 1.810 - 2TET C40 64 2.375 2.240 1.734 - 2TET C41 65 2.504 2.199 1.948 - 2TET N2 66 2.401 2.278 2.022 - 2TET C42 67 2.626 2.282 1.928 - 2TET C43 68 2.033 2.161 1.774 - 2TET C44 69 1.984 2.129 1.899 - 2TET H20 70 1.918 2.439 2.027 - 2TET H21 71 2.023 2.503 1.811 - 2TET H22 72 2.345 2.305 1.378 - 2TET H23 73 2.374 2.368 1.151 - 2TET H24 74 2.231 2.381 1.031 - 2TET H25 75 2.246 2.257 1.158 - 2TET H26 76 1.983 2.536 1.353 - 2TET H27 77 1.930 2.472 1.583 - 2TET H28 78 2.281 2.030 1.481 - 2TET H29 79 2.403 1.874 1.610 - 2TET H30 80 2.524 1.957 1.827 - 2TET H31 81 2.360 2.346 1.756 - 2TET H32 82 2.535 2.108 2.000 - 2TET H33 83 2.332 2.329 1.967 - 2TET H34 84 2.696 2.240 1.855 - 2TET H35 85 2.670 2.298 2.027 - 2TET H36 86 2.604 2.381 1.885 - 2TET H37 87 2.057 2.078 1.709 - 2TET H38 88 1.971 2.025 1.930 - 3TET C45 89 2.414 2.311 2.155 - 3TET O5 90 2.494 2.249 2.225 - 3TET C46 91 2.334 2.419 2.215 - 3TET C47 92 2.262 2.505 2.135 - 3TET C48 93 2.206 2.618 2.187 - 3TET C49 94 2.209 2.645 2.323 - 3TET C50 95 2.139 2.769 2.381 - 3TET C51 96 2.062 2.772 2.499 - 3TET C52 97 2.018 2.900 2.552 - 3TET C53 98 2.044 3.016 2.487 - 3TET O6 99 1.991 3.120 2.552 - 3TET C54 100 1.996 3.248 2.486 - 3TET C55 101 2.115 3.017 2.365 - 3TET C56 102 2.155 2.891 2.310 - 3TET C57 103 2.036 2.661 2.587 - 3TET C58 104 2.076 2.668 2.719 - 3TET C59 105 2.069 2.555 2.803 - 3TET C60 106 2.011 2.439 2.759 - 3TET C61 107 1.961 2.428 2.628 - 3TET C62 108 1.980 2.536 2.539 - 3TET C63 109 1.897 2.298 2.580 - 3TET N3 110 1.989 2.230 2.492 - 3TET C64 111 1.758 2.322 2.513 - 3TET C65 112 2.276 2.557 2.403 - 3TET C66 113 2.340 2.445 2.350 - 3TET H39 114 2.239 2.496 2.029 - 3TET H40 115 2.162 2.682 2.112 - 3TET H41 116 1.968 2.900 2.647 - 3TET H42 117 1.927 3.245 2.401 - 3TET H43 118 2.089 3.283 2.440 - 3TET H44 119 1.964 3.329 2.552 - 3TET H45 120 2.144 3.103 2.305 - 3TET H46 121 2.210 2.898 2.216 - 3TET H47 122 2.120 2.760 2.756 - 3TET H48 123 2.106 2.556 2.905 - 3TET H49 124 2.006 2.354 2.826 - 3TET H50 125 1.960 2.538 2.433 - 3TET H51 126 1.879 2.239 2.670 - 3TET H52 127 1.981 2.241 2.390 - 3TET H53 128 1.754 2.399 2.436 - 3TET H54 129 1.677 2.343 2.583 - 3TET H55 130 1.729 2.229 2.461 - 3TET H56 131 2.279 2.575 2.510 - 3TET H57 132 2.387 2.380 2.425 - 4TET C67 133 2.082 2.134 2.524 - 4TET O7 134 2.088 2.102 2.645 - 4TET C68 135 2.159 2.063 2.418 - 4TET C69 136 2.174 2.118 2.285 - 4TET C70 137 2.228 2.041 2.184 - 4TET C71 138 2.273 1.910 2.205 - 4TET C72 139 2.323 1.831 2.096 - 4TET C73 140 2.447 1.764 2.089 - 4TET C74 141 2.482 1.689 1.983 - 4TET C75 142 2.391 1.669 1.875 - 4TET O8 143 2.438 1.579 1.783 - 4TET C76 144 2.344 1.536 1.686 - 4TET C77 145 2.266 1.720 1.889 - 4TET C78 146 2.237 1.813 1.989 - 4TET C79 147 2.549 1.766 2.201 - 4TET C80 148 2.612 1.651 2.250 - 4TET C81 149 2.709 1.658 2.344 - 4TET C82 150 2.752 1.781 2.393 - 4TET C83 151 2.697 1.902 2.345 - 4TET C84 152 2.588 1.890 2.256 - 4TET C85 153 2.744 2.033 2.401 - 4TET N4 154 2.635 2.123 2.447 - 4TET C86 155 2.824 2.099 2.292 - 4TET C87 156 2.265 1.860 2.334 - 4TET C88 157 2.215 1.936 2.439 - 4TET H58 158 2.130 2.211 2.251 - 4TET H59 159 2.235 2.080 2.083 - 4TET H60 160 2.576 1.635 1.983 - 4TET H61 161 2.265 1.477 1.733 - 4TET H62 162 2.397 1.479 1.610 - 4TET H63 163 2.304 1.619 1.628 - 4TET H64 164 2.199 1.708 1.805 - 4TET H65 165 2.143 1.868 1.994 - 4TET H66 166 2.584 1.554 2.209 - 4TET H67 167 2.761 1.573 2.385 - 4TET H68 168 2.825 1.778 2.474 - 4TET H69 169 2.533 1.979 2.229 - 4TET H70 170 2.811 2.006 2.484 - 4TET H71 171 2.579 2.168 2.375 - 4TET H72 172 2.907 2.036 2.257 - 4TET H73 173 2.871 2.191 2.331 - 4TET H74 174 2.758 2.126 2.211 - 4TET H75 175 2.306 1.764 2.362 - 4TET H76 176 2.212 1.887 2.536 - 5CAP C89 177 1.614 2.569 1.947 - 5CAP O9 178 1.581 2.429 1.930 - 5CAP H77 179 1.588 2.606 2.045 - 5CAP H78 180 1.570 2.633 1.870 - 5CAP H79 181 1.723 2.580 1.942 - 6CAP C90 182 2.444 2.164 2.843 - 6CAP C91 183 2.468 2.270 2.732 - 6CAP C92 184 2.573 2.365 2.785 - 6CAP C93 185 2.346 2.359 2.723 - 6CAP O10 186 2.506 2.227 2.600 - 6CAP C94 187 2.610 2.148 2.575 - 6CAP O11 188 2.682 2.097 2.658 - 6CAP H80 189 2.526 2.094 2.853 - 6CAP H81 190 2.352 2.107 2.826 - 6CAP H82 191 2.429 2.208 2.942 - 6CAP H83 192 2.619 2.421 2.703 - 6CAP H84 193 2.660 2.311 2.822 - 6CAP H85 194 2.533 2.432 2.861 - 6CAP H86 195 2.317 2.389 2.824 - 6CAP H87 196 2.370 2.444 2.660 - 6CAP H88 197 2.270 2.299 2.672 - 4.31786 4.31786 4.31786 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48600.0 - 197 - 1TET C1 1 2.036 2.439 1.635 - 1TET O1 2 2.122 2.465 1.719 - 1TET C2 3 1.899 2.492 1.661 - 1TET C3 4 1.789 2.460 1.579 - 1TET C4 5 1.661 2.503 1.604 - 1TET C5 6 1.636 2.580 1.718 - 1TET C6 7 1.511 2.645 1.736 - 1TET C7 8 1.445 2.667 1.857 - 1TET C8 9 1.334 2.757 1.863 - 1TET C9 10 1.275 2.814 1.752 - 1TET O2 11 1.159 2.892 1.745 - 1TET C10 12 1.078 2.907 1.860 - 1TET C11 13 1.349 2.799 1.635 - 1TET C12 14 1.463 2.719 1.624 - 1TET C13 15 1.480 2.605 1.979 - 1TET C14 16 1.503 2.683 2.097 - 1TET C15 17 1.548 2.614 2.213 - 1TET C16 18 1.565 2.473 2.218 - 1TET C17 19 1.538 2.396 2.095 - 1TET C18 20 1.499 2.464 1.986 - 1TET C19 21 1.556 2.248 2.100 - 1TET N1 22 1.647 2.213 1.995 - 1TET C20 23 1.420 2.183 2.086 - 1TET C21 24 1.740 2.606 1.811 - 1TET C22 25 1.870 2.557 1.782 - 1TET H1 26 1.810 2.402 1.489 - 1TET H2 27 1.590 2.490 1.522 - 1TET H3 28 1.281 2.758 1.958 - 1TET H4 29 1.027 2.813 1.885 - 1TET H5 30 1.003 2.984 1.838 - 1TET H6 31 1.137 2.943 1.944 - 1TET H7 32 1.308 2.853 1.549 - 1TET H8 33 1.519 2.713 1.532 - 1TET H9 34 1.503 2.792 2.097 - 1TET H10 35 1.575 2.666 2.305 - 1TET H11 36 1.608 2.423 2.303 - 1TET H12 37 1.473 2.410 1.896 - 1TET H13 38 1.592 2.223 2.200 - 1TET H14 39 1.635 2.255 1.902 - 1TET H15 40 1.387 2.214 1.987 - 1TET H16 41 1.350 2.223 2.160 - 1TET H17 42 1.416 2.075 2.088 - 1TET H18 43 1.732 2.648 1.910 - 1TET H19 44 1.940 2.584 1.860 - 2TET C23 45 1.725 2.101 2.011 - 2TET O3 46 1.726 2.045 2.122 - 2TET C24 47 1.801 2.050 1.902 - 2TET C25 48 1.830 2.132 1.789 - 2TET C26 49 1.904 2.086 1.676 - 2TET C27 50 1.959 1.959 1.678 - 2TET C28 51 2.034 1.896 1.563 - 2TET C29 52 2.166 1.840 1.562 - 2TET C30 53 2.219 1.801 1.435 - 2TET C31 54 2.148 1.815 1.314 - 2TET O4 55 2.212 1.781 1.197 - 2TET C32 56 2.150 1.786 1.072 - 2TET C33 57 2.012 1.848 1.323 - 2TET C34 58 1.959 1.895 1.445 - 2TET C35 59 2.249 1.836 1.680 - 2TET C36 60 2.334 1.725 1.707 - 2TET C37 61 2.431 1.728 1.802 - 2TET C38 62 2.433 1.838 1.886 - 2TET C39 63 2.352 1.949 1.872 - 2TET C40 64 2.259 1.946 1.765 - 2TET C41 65 2.360 2.070 1.968 - 2TET N2 66 2.262 2.044 2.073 - 2TET C42 67 2.337 2.210 1.907 - 2TET C43 68 1.934 1.879 1.790 - 2TET C44 69 1.850 1.918 1.898 - 2TET H20 70 1.789 2.232 1.782 - 2TET H21 71 1.911 2.150 1.589 - 2TET H22 72 2.321 1.767 1.423 - 2TET H23 73 2.163 1.887 1.032 - 2TET H24 74 2.042 1.768 1.070 - 2TET H25 75 2.190 1.722 0.992 - 2TET H26 76 1.948 1.865 1.238 - 2TET H27 77 1.857 1.933 1.442 - 2TET H28 78 2.320 1.629 1.657 - 2TET H29 79 2.496 1.642 1.813 - 2TET H30 80 2.509 1.834 1.964 - 2TET H31 81 2.201 2.034 1.742 - 2TET H32 82 2.462 2.071 2.005 - 2TET H33 83 2.175 2.007 2.033 - 2TET H34 84 2.394 2.230 1.816 - 2TET H35 85 2.365 2.279 1.987 - 2TET H36 86 2.231 2.230 1.886 - 2TET H37 87 1.973 1.778 1.791 - 2TET H38 88 1.824 1.845 1.975 - 3TET C45 89 2.264 2.087 2.201 - 3TET O5 90 2.372 2.144 2.231 - 3TET C46 91 2.151 2.075 2.292 - 3TET C47 92 2.038 1.999 2.259 - 3TET C48 93 1.937 1.981 2.358 - 3TET C49 94 1.952 2.033 2.484 - 3TET C50 95 1.832 2.040 2.569 - 3TET C51 96 1.840 2.035 2.712 - 3TET C52 97 1.731 2.046 2.798 - 3TET C53 98 1.603 2.066 2.744 - 3TET O6 99 1.499 2.076 2.830 - 3TET C54 100 1.367 2.076 2.775 - 3TET C55 101 1.593 2.076 2.603 - 3TET C56 102 1.706 2.065 2.520 - 3TET C57 103 1.955 2.018 2.794 - 3TET C58 104 1.998 2.116 2.884 - 3TET C59 105 2.125 2.101 2.943 - 3TET C60 106 2.197 1.983 2.921 - 3TET C61 107 2.151 1.879 2.834 - 3TET C62 108 2.028 1.903 2.775 - 3TET C63 109 2.231 1.753 2.809 - 3TET N3 110 2.315 1.762 2.686 - 3TET C64 111 2.143 1.634 2.785 - 3TET C65 112 2.067 2.105 2.517 - 3TET C66 113 2.165 2.121 2.424 - 3TET H39 114 2.018 1.962 2.160 - 3TET H40 115 1.844 1.931 2.332 - 3TET H41 116 1.731 2.025 2.905 - 3TET H42 117 1.341 1.995 2.706 - 3TET H43 118 1.348 2.174 2.731 - 3TET H44 119 1.305 2.064 2.865 - 3TET H45 120 1.499 2.094 2.553 - 3TET H46 121 1.694 2.073 2.413 - 3TET H47 122 1.943 2.207 2.906 - 3TET H48 123 2.167 2.178 3.007 - 3TET H49 124 2.292 1.965 2.969 - 3TET H50 125 1.987 1.829 2.709 - 3TET H51 126 2.286 1.736 2.903 - 3TET H52 127 2.309 1.840 2.621 - 3TET H53 128 2.087 1.628 2.692 - 3TET H54 129 2.067 1.643 2.863 - 3TET H55 130 2.199 1.542 2.806 - 3TET H56 131 2.094 2.145 2.613 - 3TET H57 132 2.254 2.179 2.448 - 4TET C67 133 2.426 1.686 2.657 - 4TET O7 134 2.451 1.600 2.741 - 4TET C68 135 2.507 1.711 2.542 - 4TET C69 136 2.492 1.834 2.469 - 4TET C70 137 2.567 1.861 2.355 - 4TET C71 138 2.657 1.772 2.307 - 4TET C72 139 2.730 1.797 2.181 - 4TET C73 140 2.795 1.920 2.146 - 4TET C74 141 2.834 1.940 2.015 - 4TET C75 142 2.838 1.833 1.927 - 4TET O8 143 2.875 1.832 1.797 - 4TET C76 144 2.957 1.937 1.748 - 4TET C77 145 2.776 1.714 1.962 - 4TET C78 146 2.723 1.691 2.096 - 4TET C79 147 2.795 2.036 2.238 - 4TET C80 148 2.859 2.027 2.366 - 4TET C81 149 2.856 2.130 2.462 - 4TET C82 150 2.798 2.252 2.426 - 4TET C83 151 2.726 2.262 2.303 - 4TET C84 152 2.722 2.154 2.212 - 4TET C85 153 2.640 2.391 2.288 - 4TET N4 154 2.507 2.378 2.348 - 4TET C86 155 2.633 2.436 2.140 - 4TET C87 156 2.669 1.651 2.379 - 4TET C88 157 2.597 1.621 2.496 - 4TET H58 158 2.417 1.908 2.494 - 4TET H59 159 2.542 1.952 2.302 - 4TET H60 160 2.870 2.037 1.982 - 4TET H61 161 3.053 1.950 1.800 - 4TET H62 162 2.903 2.033 1.752 - 4TET H63 163 2.976 1.909 1.643 - 4TET H64 164 2.769 1.636 1.887 - 4TET H65 165 2.679 1.597 2.126 - 4TET H66 166 2.901 1.932 2.397 - 4TET H67 167 2.911 2.120 2.555 - 4TET H68 168 2.798 2.335 2.496 - 4TET H69 169 2.658 2.162 2.126 - 4TET H70 170 2.688 2.472 2.344 - 4TET H71 171 2.446 2.304 2.314 - 4TET H72 172 2.729 2.429 2.088 - 4TET H73 173 2.596 2.538 2.122 - 4TET H74 174 2.562 2.370 2.091 - 4TET H75 175 2.732 1.576 2.333 - 4TET H76 176 2.601 1.522 2.542 - 5CAP C89 177 2.187 2.307 1.505 - 5CAP O9 178 2.050 2.356 1.524 - 5CAP H77 179 2.183 2.224 1.433 - 5CAP H78 180 2.228 2.262 1.596 - 5CAP H79 181 2.255 2.388 1.477 - 6CAP C90 182 2.547 2.847 2.440 - 6CAP C91 183 2.438 2.731 2.443 - 6CAP C92 184 2.343 2.759 2.330 - 6CAP C93 185 2.368 2.725 2.574 - 6CAP O10 186 2.507 2.603 2.425 - 6CAP C94 187 2.443 2.485 2.405 - 6CAP O11 188 2.330 2.454 2.441 - 6CAP H80 189 2.495 2.943 2.438 - 6CAP H81 190 2.613 2.842 2.353 - 6CAP H82 191 2.613 2.843 2.527 - 6CAP H83 192 2.396 2.760 2.236 - 6CAP H84 193 2.290 2.855 2.339 - 6CAP H85 194 2.266 2.681 2.317 - 6CAP H86 195 2.431 2.667 2.642 - 6CAP H87 196 2.351 2.826 2.613 - 6CAP H88 197 2.272 2.674 2.570 - 4.34477 4.34477 4.34477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 49200.0 - 197 - 1TET C1 1 1.928 1.974 1.616 - 1TET O1 2 2.040 1.929 1.623 - 1TET C2 3 1.818 1.904 1.682 - 1TET C3 4 1.841 1.781 1.749 - 1TET C4 5 1.739 1.714 1.811 - 1TET C5 6 1.607 1.764 1.803 - 1TET C6 7 1.492 1.696 1.853 - 1TET C7 8 1.405 1.742 1.956 - 1TET C8 9 1.295 1.670 1.994 - 1TET C9 10 1.272 1.541 1.941 - 1TET O2 11 1.168 1.460 1.982 - 1TET C10 12 1.061 1.509 2.065 - 1TET C11 13 1.355 1.499 1.834 - 1TET C12 14 1.460 1.577 1.790 - 1TET C13 15 1.440 1.869 2.030 - 1TET C14 16 1.337 1.965 2.052 - 1TET C15 17 1.379 2.079 2.120 - 1TET C16 18 1.504 2.102 2.173 - 1TET C17 19 1.603 2.008 2.160 - 1TET C18 20 1.571 1.887 2.089 - 1TET C19 21 1.739 2.036 2.218 - 1TET N1 22 1.822 2.094 2.115 - 1TET C20 23 1.799 1.906 2.273 - 1TET C21 24 1.582 1.884 1.742 - 1TET C22 25 1.689 1.958 1.688 - 1TET H1 26 1.939 1.737 1.750 - 1TET H2 27 1.760 1.619 1.860 - 1TET H3 28 1.233 1.708 2.075 - 1TET H4 29 0.983 1.433 2.070 - 1TET H5 30 1.020 1.601 2.023 - 1TET H6 31 1.098 1.541 2.163 - 1TET H7 32 1.339 1.401 1.791 - 1TET H8 33 1.516 1.547 1.703 - 1TET H9 34 1.238 1.946 2.014 - 1TET H10 35 1.298 2.153 2.129 - 1TET H11 36 1.512 2.192 2.232 - 1TET H12 37 1.643 1.808 2.084 - 1TET H13 38 1.718 2.111 2.295 - 1TET H14 39 1.830 2.047 2.025 - 1TET H15 40 1.828 1.832 2.199 - 1TET H16 41 1.727 1.857 2.340 - 1TET H17 42 1.881 1.937 2.338 - 1TET H18 43 1.482 1.925 1.733 - 1TET H19 44 1.652 2.049 1.642 - 2TET C23 45 1.870 2.221 2.110 - 2TET O3 46 1.881 2.281 2.215 - 2TET C24 47 1.942 2.274 1.989 - 2TET C25 48 1.984 2.404 1.979 - 2TET C26 49 2.054 2.446 1.868 - 2TET C27 50 2.084 2.357 1.760 - 2TET C28 51 2.144 2.407 1.631 - 2TET C29 52 2.265 2.354 1.575 - 2TET C30 53 2.307 2.401 1.452 - 2TET C31 54 2.234 2.497 1.377 - 2TET O4 55 2.287 2.532 1.255 - 2TET C32 56 2.238 2.654 1.187 - 2TET C33 57 2.117 2.556 1.436 - 2TET C34 58 2.074 2.511 1.559 - 2TET C35 59 2.343 2.257 1.645 - 2TET C36 60 2.343 2.120 1.599 - 2TET C37 61 2.417 2.024 1.672 - 2TET C38 62 2.482 2.068 1.796 - 2TET C39 63 2.488 2.199 1.835 - 2TET C40 64 2.418 2.296 1.758 - 2TET C41 65 2.554 2.238 1.966 - 2TET N2 66 2.461 2.313 2.045 - 2TET C42 67 2.677 2.326 1.932 - 2TET C43 68 2.045 2.222 1.776 - 2TET C44 69 1.972 2.182 1.890 - 2TET H20 70 1.960 2.470 2.061 - 2TET H21 71 2.083 2.552 1.862 - 2TET H22 72 2.399 2.358 1.416 - 2TET H23 73 2.299 2.671 1.098 - 2TET H24 74 2.258 2.741 1.250 - 2TET H25 75 2.130 2.657 1.165 - 2TET H26 76 2.069 2.642 1.389 - 2TET H27 77 1.983 2.560 1.592 - 2TET H28 78 2.288 2.085 1.512 - 2TET H29 79 2.420 1.920 1.641 - 2TET H30 80 2.532 2.001 1.864 - 2TET H31 81 2.429 2.395 1.802 - 2TET H32 82 2.586 2.148 2.017 - 2TET H33 83 2.428 2.397 1.996 - 2TET H34 84 2.738 2.346 2.020 - 2TET H35 85 2.646 2.421 1.887 - 2TET H36 86 2.743 2.269 1.866 - 2TET H37 87 2.080 2.151 1.703 - 2TET H38 88 1.947 2.077 1.904 - 3TET C45 89 2.471 2.335 2.178 - 3TET O5 90 2.530 2.250 2.245 - 3TET C46 91 2.387 2.444 2.233 - 3TET C47 92 2.294 2.518 2.156 - 3TET C48 93 2.215 2.614 2.210 - 3TET C49 94 2.236 2.665 2.338 - 3TET C50 95 2.166 2.788 2.376 - 3TET C51 96 2.091 2.801 2.498 - 3TET C52 97 2.031 2.930 2.524 - 3TET C53 98 2.047 3.042 2.440 - 3TET O6 99 1.997 3.171 2.454 - 3TET C54 100 1.952 3.202 2.588 - 3TET C55 101 2.123 3.021 2.321 - 3TET C56 102 2.177 2.894 2.294 - 3TET C57 103 2.060 2.693 2.590 - 3TET C58 104 2.064 2.715 2.728 - 3TET C59 105 2.015 2.618 2.820 - 3TET C60 106 1.965 2.495 2.770 - 3TET C61 107 1.971 2.466 2.635 - 3TET C62 108 2.018 2.562 2.544 - 3TET C63 109 1.914 2.339 2.579 - 3TET N3 110 2.015 2.272 2.492 - 3TET C64 111 1.789 2.356 2.491 - 3TET C65 112 2.326 2.590 2.415 - 3TET C66 113 2.400 2.479 2.367 - 3TET H39 114 2.284 2.508 2.049 - 3TET H40 115 2.156 2.673 2.142 - 3TET H41 116 1.970 2.944 2.612 - 3TET H42 117 1.927 3.308 2.581 - 3TET H43 118 2.031 3.182 2.661 - 3TET H44 119 1.860 3.155 2.622 - 3TET H45 120 2.132 3.100 2.247 - 3TET H46 121 2.234 2.880 2.201 - 3TET H47 122 2.094 2.811 2.769 - 3TET H48 123 2.019 2.630 2.927 - 3TET H49 124 1.917 2.428 2.842 - 3TET H50 125 2.012 2.531 2.440 - 3TET H51 126 1.882 2.277 2.664 - 3TET H52 127 2.005 2.286 2.391 - 3TET H53 128 1.755 2.259 2.454 - 3TET H54 129 1.800 2.421 2.405 - 3TET H55 130 1.708 2.398 2.552 - 3TET H56 131 2.340 2.625 2.516 - 3TET H57 132 2.473 2.428 2.429 - 4TET C67 133 2.070 2.147 2.516 - 4TET O7 134 2.058 2.093 2.627 - 4TET C68 135 2.141 2.072 2.409 - 4TET C69 136 2.166 2.129 2.282 - 4TET C70 137 2.223 2.061 2.175 - 4TET C71 138 2.269 1.931 2.188 - 4TET C72 139 2.305 1.854 2.065 - 4TET C73 140 2.417 1.762 2.066 - 4TET C74 141 2.433 1.674 1.952 - 4TET C75 142 2.348 1.681 1.835 - 4TET O8 143 2.363 1.606 1.715 - 4TET C76 144 2.390 1.463 1.737 - 4TET C77 145 2.243 1.776 1.835 - 4TET C78 146 2.224 1.860 1.948 - 4TET C79 147 2.518 1.763 2.173 - 4TET C80 148 2.576 1.641 2.202 - 4TET C81 149 2.687 1.629 2.293 - 4TET C82 150 2.724 1.737 2.372 - 4TET C83 151 2.665 1.863 2.343 - 4TET C84 152 2.568 1.872 2.243 - 4TET C85 153 2.717 1.986 2.412 - 4TET N4 154 2.607 2.074 2.457 - 4TET C86 155 2.824 2.062 2.326 - 4TET C87 156 2.253 1.872 2.313 - 4TET C88 157 2.182 1.937 2.419 - 4TET H58 158 2.145 2.233 2.260 - 4TET H59 159 2.229 2.102 2.075 - 4TET H60 160 2.522 1.614 1.938 - 4TET H61 161 2.316 1.413 1.799 - 4TET H62 162 2.480 1.447 1.795 - 4TET H63 163 2.405 1.411 1.642 - 4TET H64 164 2.171 1.779 1.753 - 4TET H65 165 2.133 1.919 1.946 - 4TET H66 166 2.542 1.548 2.159 - 4TET H67 167 2.726 1.527 2.304 - 4TET H68 168 2.803 1.711 2.440 - 4TET H69 169 2.531 1.971 2.218 - 4TET H70 170 2.776 1.959 2.500 - 4TET H71 171 2.570 2.133 2.382 - 4TET H72 172 2.881 2.133 2.387 - 4TET H73 173 2.780 2.119 2.245 - 4TET H74 174 2.891 1.988 2.280 - 4TET H75 175 2.290 1.771 2.324 - 4TET H76 176 2.151 1.887 2.510 - 5CAP C89 177 1.988 2.114 1.438 - 5CAP O9 178 1.893 2.075 1.538 - 5CAP H77 179 2.043 2.028 1.397 - 5CAP H78 180 2.064 2.185 1.471 - 5CAP H79 181 1.929 2.152 1.355 - 6CAP C90 182 2.371 2.117 2.787 - 6CAP C91 183 2.437 2.245 2.729 - 6CAP C92 184 2.533 2.304 2.833 - 6CAP C93 185 2.324 2.348 2.698 - 6CAP O10 186 2.508 2.228 2.604 - 6CAP C94 187 2.580 2.116 2.587 - 6CAP O11 188 2.625 2.048 2.680 - 6CAP H80 189 2.321 2.061 2.708 - 6CAP H81 190 2.301 2.144 2.868 - 6CAP H82 191 2.439 2.059 2.850 - 6CAP H83 192 2.550 2.411 2.821 - 6CAP H84 193 2.630 2.253 2.833 - 6CAP H85 194 2.492 2.291 2.933 - 6CAP H86 195 2.240 2.344 2.768 - 6CAP H87 196 2.360 2.452 2.692 - 6CAP H88 197 2.279 2.319 2.602 - 4.32057 4.32057 4.32057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 49600.0 - 197 - 1TET C1 1 1.707 2.304 1.730 - 1TET O1 2 1.767 2.299 1.624 - 1TET C2 3 1.637 2.185 1.779 - 1TET C3 4 1.651 2.057 1.712 - 1TET C4 5 1.572 1.947 1.753 - 1TET C5 6 1.473 1.962 1.848 - 1TET C6 7 1.382 1.852 1.876 - 1TET C7 8 1.376 1.796 2.004 - 1TET C8 9 1.295 1.685 2.025 - 1TET C9 10 1.228 1.622 1.923 - 1TET O2 11 1.156 1.503 1.944 - 1TET C10 12 1.119 1.464 2.080 - 1TET C11 13 1.227 1.685 1.795 - 1TET C12 14 1.303 1.799 1.771 - 1TET C13 15 1.448 1.859 2.120 - 1TET C14 16 1.375 1.908 2.231 - 1TET C15 17 1.437 1.968 2.340 - 1TET C16 18 1.577 1.987 2.343 - 1TET C17 19 1.656 1.945 2.235 - 1TET C18 20 1.588 1.884 2.126 - 1TET C19 21 1.811 1.967 2.239 - 1TET N1 22 1.856 2.019 2.113 - 1TET C20 23 1.865 1.832 2.260 - 1TET C21 24 1.470 2.079 1.922 - 1TET C22 25 1.550 2.189 1.884 - 1TET H1 26 1.723 2.051 1.631 - 1TET H2 27 1.581 1.855 1.697 - 1TET H3 28 1.302 1.638 2.123 - 1TET H4 29 1.205 1.455 2.147 - 1TET H5 30 1.062 1.370 2.077 - 1TET H6 31 1.060 1.544 2.127 - 1TET H7 32 1.164 1.643 1.718 - 1TET H8 33 1.305 1.848 1.674 - 1TET H9 34 1.267 1.912 2.230 - 1TET H10 35 1.372 2.019 2.409 - 1TET H11 36 1.614 2.036 2.432 - 1TET H12 37 1.642 1.853 2.037 - 1TET H13 38 1.826 2.036 2.321 - 1TET H14 39 1.853 1.959 2.031 - 1TET H15 40 1.808 1.779 2.337 - 1TET H16 41 1.970 1.837 2.288 - 1TET H17 42 1.849 1.776 2.168 - 1TET H18 43 1.402 2.091 2.007 - 1TET H19 44 1.541 2.283 1.938 - 2TET C23 45 1.889 2.153 2.092 - 2TET O3 46 1.881 2.231 2.185 - 2TET C24 47 1.955 2.188 1.964 - 2TET C25 48 1.983 2.326 1.941 - 2TET C26 49 2.051 2.364 1.832 - 2TET C27 50 2.094 2.266 1.732 - 2TET C28 51 2.159 2.317 1.613 - 2TET C29 52 2.274 2.267 1.546 - 2TET C30 53 2.316 2.311 1.421 - 2TET C31 54 2.255 2.418 1.362 - 2TET O4 55 2.316 2.455 1.243 - 2TET C32 56 2.257 2.555 1.162 - 2TET C33 57 2.153 2.480 1.432 - 2TET C34 58 2.100 2.427 1.549 - 2TET C35 59 2.359 2.166 1.612 - 2TET C36 60 2.393 2.039 1.552 - 2TET C37 61 2.458 1.952 1.638 - 2TET C38 62 2.509 1.986 1.767 - 2TET C39 63 2.478 2.111 1.819 - 2TET C40 64 2.404 2.201 1.739 - 2TET C41 65 2.536 2.137 1.958 - 2TET N2 66 2.467 2.243 2.024 - 2TET C42 67 2.684 2.163 1.947 - 2TET C43 68 2.082 2.132 1.761 - 2TET C44 69 2.013 2.094 1.876 - 2TET H20 70 1.943 2.403 2.006 - 2TET H21 71 2.076 2.469 1.821 - 2TET H22 72 2.405 2.277 1.372 - 2TET H23 73 2.327 2.570 1.079 - 2TET H24 74 2.246 2.654 1.208 - 2TET H25 75 2.158 2.527 1.126 - 2TET H26 76 2.109 2.567 1.384 - 2TET H27 77 2.013 2.469 1.599 - 2TET H28 78 2.358 2.007 1.454 - 2TET H29 79 2.480 1.851 1.605 - 2TET H30 80 2.567 1.917 1.828 - 2TET H31 81 2.378 2.298 1.781 - 2TET H32 82 2.526 2.044 2.015 - 2TET H33 83 2.449 2.325 1.964 - 2TET H34 84 2.702 2.250 1.884 - 2TET H35 85 2.750 2.087 1.904 - 2TET H36 86 2.718 2.176 2.050 - 2TET H37 87 2.133 2.060 1.695 - 2TET H38 88 2.005 1.988 1.897 - 3TET C45 89 2.460 2.271 2.158 - 3TET O5 90 2.516 2.198 2.236 - 3TET C46 91 2.383 2.392 2.199 - 3TET C47 92 2.285 2.445 2.112 - 3TET C48 93 2.219 2.568 2.140 - 3TET C49 94 2.238 2.630 2.261 - 3TET C50 95 2.170 2.758 2.290 - 3TET C51 96 2.096 2.783 2.410 - 3TET C52 97 2.027 2.907 2.426 - 3TET C53 98 2.048 3.011 2.331 - 3TET O6 99 1.984 3.131 2.352 - 3TET C54 100 1.963 3.219 2.238 - 3TET C55 101 2.115 2.978 2.213 - 3TET C56 102 2.174 2.856 2.197 - 3TET C57 103 2.068 2.682 2.518 - 3TET C58 104 2.086 2.708 2.649 - 3TET C59 105 2.057 2.612 2.749 - 3TET C60 106 2.003 2.486 2.714 - 3TET C61 107 1.986 2.456 2.580 - 3TET C62 108 2.012 2.556 2.480 - 3TET C63 109 1.915 2.324 2.543 - 3TET N3 110 1.992 2.238 2.453 - 3TET C64 111 1.793 2.356 2.460 - 3TET C65 112 2.316 2.568 2.356 - 3TET C66 113 2.392 2.457 2.322 - 3TET H39 114 2.264 2.404 2.014 - 3TET H40 115 2.153 2.601 2.061 - 3TET H41 116 1.959 2.928 2.508 - 3TET H42 117 1.916 3.310 2.278 - 3TET H43 118 1.906 3.170 2.159 - 3TET H44 119 2.060 3.251 2.200 - 3TET H45 120 2.146 3.054 2.142 - 3TET H46 121 2.222 2.834 2.102 - 3TET H47 122 2.121 2.802 2.688 - 3TET H48 123 2.068 2.639 2.853 - 3TET H49 124 1.978 2.414 2.792 - 3TET H50 125 1.996 2.537 2.375 - 3TET H51 126 1.897 2.270 2.636 - 3TET H52 127 1.975 2.248 2.353 - 3TET H53 128 1.732 2.268 2.435 - 3TET H54 129 1.817 2.405 2.366 - 3TET H55 130 1.734 2.428 2.518 - 3TET H56 131 2.317 2.616 2.453 - 3TET H57 132 2.463 2.415 2.393 - 4TET C67 133 2.073 2.134 2.496 - 4TET O7 134 2.077 2.105 2.616 - 4TET C68 135 2.162 2.063 2.397 - 4TET C69 136 2.187 2.111 2.271 - 4TET C70 137 2.240 2.035 2.170 - 4TET C71 138 2.273 1.900 2.192 - 4TET C72 139 2.336 1.810 2.087 - 4TET C73 140 2.457 1.739 2.099 - 4TET C74 141 2.510 1.672 1.987 - 4TET C75 142 2.447 1.664 1.860 - 4TET O8 143 2.501 1.603 1.748 - 4TET C76 144 2.598 1.491 1.767 - 4TET C77 145 2.327 1.732 1.849 - 4TET C78 146 2.272 1.802 1.960 - 4TET C79 147 2.541 1.737 2.218 - 4TET C80 148 2.581 1.614 2.272 - 4TET C81 149 2.677 1.608 2.370 - 4TET C82 150 2.718 1.727 2.427 - 4TET C83 151 2.672 1.853 2.390 - 4TET C84 152 2.592 1.852 2.275 - 4TET C85 153 2.726 1.976 2.453 - 4TET N4 154 2.613 2.057 2.486 - 4TET C86 155 2.821 2.049 2.358 - 4TET C87 156 2.262 1.854 2.326 - 4TET C88 157 2.220 1.936 2.430 - 4TET H58 158 2.156 2.212 2.249 - 4TET H59 159 2.245 2.082 2.073 - 4TET H60 160 2.610 1.630 1.999 - 4TET H61 161 2.597 1.437 1.672 - 4TET H62 162 2.575 1.425 1.851 - 4TET H63 163 2.694 1.539 1.790 - 4TET H64 164 2.281 1.729 1.750 - 4TET H65 165 2.177 1.851 1.944 - 4TET H66 166 2.524 1.528 2.240 - 4TET H67 167 2.712 1.514 2.411 - 4TET H68 168 2.780 1.719 2.515 - 4TET H69 169 2.562 1.949 2.236 - 4TET H70 170 2.783 1.950 2.543 - 4TET H71 171 2.567 2.109 2.412 - 4TET H72 172 2.901 1.980 2.330 - 4TET H73 173 2.870 2.128 2.415 - 4TET H74 174 2.771 2.087 2.269 - 4TET H75 175 2.297 1.754 2.352 - 4TET H76 176 2.213 1.901 2.533 - 5CAP C89 177 1.716 2.539 1.738 - 5CAP O9 178 1.698 2.412 1.810 - 5CAP H77 179 1.695 2.618 1.811 - 5CAP H78 180 1.638 2.543 1.662 - 5CAP H79 181 1.815 2.553 1.693 - 6CAP C90 182 2.356 2.177 2.812 - 6CAP C91 183 2.442 2.278 2.726 - 6CAP C92 184 2.556 2.338 2.816 - 6CAP C93 185 2.358 2.403 2.682 - 6CAP O10 186 2.502 2.221 2.607 - 6CAP C94 187 2.576 2.105 2.616 - 6CAP O11 188 2.609 2.040 2.712 - 6CAP H80 189 2.305 2.232 2.892 - 6CAP H81 190 2.421 2.105 2.865 - 6CAP H82 191 2.280 2.132 2.748 - 6CAP H83 192 2.600 2.423 2.763 - 6CAP H84 193 2.635 2.267 2.840 - 6CAP H85 194 2.516 2.379 2.909 - 6CAP H86 195 2.303 2.450 2.764 - 6CAP H87 196 2.419 2.478 2.632 - 6CAP H88 197 2.281 2.370 2.612 - 4.33433 4.33433 4.33433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50200.0 - 197 - 1TET C1 1 1.604 2.868 1.901 - 1TET O1 2 1.539 2.971 1.898 - 1TET C2 3 1.536 2.732 1.902 - 1TET C3 4 1.610 2.613 1.898 - 1TET C4 5 1.544 2.489 1.893 - 1TET C5 6 1.399 2.479 1.895 - 1TET C6 7 1.326 2.353 1.884 - 1TET C7 8 1.354 2.235 1.965 - 1TET C8 9 1.287 2.114 1.930 - 1TET C9 10 1.197 2.112 1.820 - 1TET O2 11 1.144 1.996 1.766 - 1TET C10 12 1.219 1.882 1.794 - 1TET C11 13 1.176 2.228 1.742 - 1TET C12 14 1.234 2.347 1.780 - 1TET C13 15 1.443 2.237 2.080 - 1TET C14 16 1.440 2.344 2.162 - 1TET C15 17 1.530 2.354 2.271 - 1TET C16 18 1.624 2.261 2.291 - 1TET C17 19 1.624 2.141 2.216 - 1TET C18 20 1.529 2.129 2.110 - 1TET C19 21 1.718 2.029 2.233 - 1TET N1 22 1.790 2.013 2.113 - 1TET C20 23 1.648 1.893 2.263 - 1TET C21 24 1.330 2.599 1.905 - 1TET C22 25 1.398 2.723 1.898 - 1TET H1 26 1.716 2.607 1.915 - 1TET H2 27 1.597 2.394 1.891 - 1TET H3 28 1.300 2.028 1.994 - 1TET H4 29 1.325 1.884 1.764 - 1TET H5 30 1.181 1.806 1.725 - 1TET H6 31 1.204 1.853 1.899 - 1TET H7 32 1.115 2.224 1.653 - 1TET H8 33 1.225 2.434 1.714 - 1TET H9 34 1.373 2.428 2.148 - 1TET H10 35 1.526 2.445 2.329 - 1TET H11 36 1.700 2.277 2.366 - 1TET H12 37 1.528 2.044 2.041 - 1TET H13 38 1.782 2.042 2.322 - 1TET H14 39 1.764 2.068 2.032 - 1TET H15 40 1.586 1.902 2.353 - 1TET H16 41 1.721 1.813 2.273 - 1TET H17 42 1.581 1.867 2.181 - 1TET H18 43 1.222 2.598 1.914 - 1TET H19 44 1.347 2.818 1.909 - 2TET C23 45 1.917 1.962 2.109 - 2TET O3 46 1.978 1.919 2.208 - 2TET C24 47 1.980 1.968 1.975 - 2TET C25 48 1.941 2.059 1.880 - 2TET C26 49 1.998 2.061 1.751 - 2TET C27 50 2.098 1.967 1.715 - 2TET C28 51 2.150 1.972 1.574 - 2TET C29 52 2.289 1.957 1.536 - 2TET C30 53 2.318 1.965 1.394 - 2TET C31 54 2.220 1.973 1.298 - 2TET O4 55 2.269 1.976 1.167 - 2TET C32 56 2.174 2.003 1.065 - 2TET C33 57 2.088 1.992 1.337 - 2TET C34 58 2.056 1.996 1.472 - 2TET C35 59 2.402 1.951 1.626 - 2TET C36 60 2.517 1.876 1.594 - 2TET C37 61 2.623 1.871 1.691 - 2TET C38 62 2.625 1.948 1.804 - 2TET C39 63 2.521 2.034 1.833 - 2TET C40 64 2.412 2.034 1.743 - 2TET C41 65 2.522 2.132 1.945 - 2TET N2 66 2.395 2.150 2.014 - 2TET C42 67 2.567 2.264 1.887 - 2TET C43 68 2.141 1.873 1.809 - 2TET C44 69 2.081 1.873 1.939 - 2TET H20 70 1.874 2.141 1.904 - 2TET H21 71 1.976 2.134 1.674 - 2TET H22 72 2.420 1.956 1.357 - 2TET H23 73 2.229 2.018 0.973 - 2TET H24 74 2.132 2.101 1.094 - 2TET H25 75 2.088 1.937 1.054 - 2TET H26 76 2.009 2.002 1.262 - 2TET H27 77 1.953 2.020 1.493 - 2TET H28 78 2.523 1.811 1.507 - 2TET H29 79 2.710 1.810 1.667 - 2TET H30 80 2.715 1.946 1.864 - 2TET H31 81 2.330 2.103 1.764 - 2TET H32 82 2.598 2.099 2.015 - 2TET H33 83 2.307 2.133 1.966 - 2TET H34 84 2.550 2.335 1.968 - 2TET H35 85 2.508 2.288 1.798 - 2TET H36 86 2.673 2.263 1.861 - 2TET H37 87 2.215 1.797 1.789 - 2TET H38 88 2.117 1.811 2.020 - 3TET C45 89 2.382 2.205 2.144 - 3TET O5 90 2.483 2.212 2.209 - 3TET C46 91 2.263 2.264 2.195 - 3TET C47 92 2.145 2.267 2.123 - 3TET C48 93 2.029 2.333 2.170 - 3TET C49 94 2.029 2.393 2.297 - 3TET C50 95 1.912 2.477 2.340 - 3TET C51 96 1.852 2.476 2.473 - 3TET C52 97 1.746 2.571 2.504 - 3TET C53 98 1.693 2.649 2.399 - 3TET O6 99 1.584 2.728 2.426 - 3TET C54 100 1.564 2.844 2.341 - 3TET C55 101 1.748 2.651 2.267 - 3TET C56 102 1.862 2.568 2.244 - 3TET C57 103 1.899 2.386 2.580 - 3TET C58 104 1.909 2.437 2.706 - 3TET C59 105 1.950 2.361 2.812 - 3TET C60 106 1.984 2.226 2.792 - 3TET C61 107 1.977 2.170 2.666 - 3TET C62 108 1.926 2.252 2.561 - 3TET C63 109 2.013 2.018 2.653 - 3TET N3 110 2.107 2.002 2.542 - 3TET C64 111 1.886 1.940 2.612 - 3TET C65 112 2.151 2.390 2.369 - 3TET C66 113 2.261 2.319 2.323 - 3TET H39 114 2.150 2.218 2.026 - 3TET H40 115 1.943 2.337 2.104 - 3TET H41 116 1.691 2.568 2.598 - 3TET H42 117 1.483 2.905 2.381 - 3TET H43 118 1.528 2.811 2.242 - 3TET H44 119 1.655 2.903 2.333 - 3TET H45 120 1.718 2.712 2.182 - 3TET H46 121 1.910 2.581 2.148 - 3TET H47 122 1.886 2.540 2.728 - 3TET H48 123 1.961 2.400 2.913 - 3TET H49 124 2.020 2.170 2.876 - 3TET H50 125 1.915 2.207 2.463 - 3TET H51 126 2.050 1.979 2.747 - 3TET H52 127 2.068 1.970 2.453 - 3TET H53 128 1.832 1.984 2.528 - 3TET H54 129 1.814 1.933 2.693 - 3TET H55 130 1.918 1.839 2.585 - 3TET H56 131 2.158 2.437 2.466 - 3TET H57 132 2.355 2.321 2.377 - 4TET C67 133 2.231 1.954 2.566 - 4TET O7 134 2.269 1.949 2.683 - 4TET C68 135 2.321 1.915 2.454 - 4TET C69 136 2.283 1.935 2.317 - 4TET C70 137 2.368 1.892 2.209 - 4TET C71 138 2.484 1.823 2.236 - 4TET C72 139 2.560 1.760 2.128 - 4TET C73 140 2.700 1.775 2.109 - 4TET C74 141 2.760 1.708 1.998 - 4TET C75 142 2.689 1.635 1.906 - 4TET O8 143 2.760 1.572 1.802 - 4TET C76 144 2.691 1.497 1.700 - 4TET C77 145 2.551 1.616 1.933 - 4TET C78 146 2.489 1.685 2.037 - 4TET C79 147 2.792 1.861 2.200 - 4TET C80 148 2.915 1.808 2.240 - 4TET C81 149 3.004 1.884 2.315 - 4TET C82 150 2.975 2.011 2.350 - 4TET C83 151 2.847 2.071 2.313 - 4TET C84 152 2.758 1.990 2.240 - 4TET C85 153 2.814 2.221 2.338 - 4TET N4 154 2.687 2.232 2.408 - 4TET C86 155 2.803 2.303 2.209 - 4TET C87 156 2.518 1.800 2.369 - 4TET C88 157 2.443 1.845 2.477 - 4TET H58 158 2.191 1.989 2.299 - 4TET H59 159 2.336 1.916 2.108 - 4TET H60 160 2.867 1.723 1.983 - 4TET H61 161 2.640 1.560 1.628 - 4TET H62 162 2.615 1.425 1.737 - 4TET H63 163 2.762 1.438 1.643 - 4TET H64 164 2.491 1.560 1.863 - 4TET H65 165 2.382 1.674 2.049 - 4TET H66 166 2.937 1.706 2.207 - 4TET H67 167 3.103 1.847 2.342 - 4TET H68 168 3.050 2.066 2.407 - 4TET H69 169 2.664 2.036 2.210 - 4TET H70 170 2.894 2.268 2.395 - 4TET H71 171 2.614 2.168 2.377 - 4TET H72 172 2.893 2.292 2.149 - 4TET H73 173 2.794 2.405 2.245 - 4TET H74 174 2.713 2.279 2.153 - 4TET H75 175 2.602 1.734 2.389 - 4TET H76 176 2.466 1.817 2.580 - 5CAP C89 177 1.806 2.980 1.932 - 5CAP O9 178 1.737 2.858 1.908 - 5CAP H77 179 1.915 2.968 1.935 - 5CAP H78 180 1.766 3.029 2.021 - 5CAP H79 181 1.788 3.042 1.844 - 6CAP C90 182 2.484 2.509 2.641 - 6CAP C91 183 2.491 2.358 2.685 - 6CAP C92 184 2.347 2.312 2.706 - 6CAP C93 185 2.576 2.332 2.808 - 6CAP O10 186 2.534 2.280 2.570 - 6CAP C94 187 2.660 2.295 2.524 - 6CAP O11 188 2.753 2.361 2.576 - 6CAP H80 189 2.427 2.570 2.712 - 6CAP H81 190 2.433 2.522 2.545 - 6CAP H82 191 2.586 2.548 2.639 - 6CAP H83 192 2.290 2.383 2.767 - 6CAP H84 193 2.355 2.217 2.758 - 6CAP H85 194 2.296 2.300 2.610 - 6CAP H86 195 2.667 2.392 2.803 - 6CAP H87 196 2.530 2.358 2.904 - 6CAP H88 197 2.599 2.224 2.808 - 4.33060 4.33060 4.33060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 51200.0 - 197 - 1TET C1 1 1.562 2.868 1.975 - 1TET O1 2 1.497 2.963 1.941 - 1TET C2 3 1.513 2.734 1.941 - 1TET C3 4 1.600 2.622 1.935 - 1TET C4 5 1.554 2.504 1.889 - 1TET C5 6 1.420 2.480 1.864 - 1TET C6 7 1.371 2.348 1.819 - 1TET C7 8 1.366 2.236 1.908 - 1TET C8 9 1.318 2.109 1.863 - 1TET C9 10 1.266 2.096 1.729 - 1TET O2 11 1.215 1.969 1.691 - 1TET C10 12 1.133 1.950 1.575 - 1TET C11 13 1.254 2.210 1.647 - 1TET C12 14 1.309 2.332 1.692 - 1TET C13 15 1.431 2.245 2.040 - 1TET C14 16 1.387 2.342 2.134 - 1TET C15 17 1.447 2.362 2.260 - 1TET C16 18 1.551 2.275 2.287 - 1TET C17 19 1.593 2.172 2.204 - 1TET C18 20 1.526 2.157 2.083 - 1TET C19 21 1.694 2.078 2.260 - 1TET N1 22 1.770 2.039 2.142 - 1TET C20 23 1.639 1.946 2.313 - 1TET C21 24 1.331 2.591 1.860 - 1TET C22 25 1.375 2.718 1.897 - 1TET H1 26 1.705 2.624 1.961 - 1TET H2 27 1.628 2.424 1.884 - 1TET H3 28 1.313 2.022 1.927 - 1TET H4 29 1.090 1.850 1.569 - 1TET H5 30 1.180 1.971 1.479 - 1TET H6 31 1.054 2.025 1.590 - 1TET H7 32 1.213 2.215 1.546 - 1TET H8 33 1.302 2.410 1.617 - 1TET H9 34 1.317 2.416 2.098 - 1TET H10 35 1.438 2.443 2.332 - 1TET H11 36 1.607 2.283 2.379 - 1TET H12 37 1.551 2.069 2.025 - 1TET H13 38 1.753 2.127 2.337 - 1TET H14 39 1.716 2.033 2.057 - 1TET H15 40 1.554 1.954 2.382 - 1TET H16 41 1.703 1.872 2.362 - 1TET H17 42 1.596 1.886 2.233 - 1TET H18 43 1.226 2.584 1.833 - 1TET H19 44 1.312 2.805 1.885 - 2TET C23 45 1.904 2.009 2.135 - 2TET O3 46 1.969 1.986 2.243 - 2TET C24 47 1.970 2.001 2.004 - 2TET C25 48 1.919 2.075 1.894 - 2TET C26 49 1.980 2.069 1.768 - 2TET C27 50 2.089 1.988 1.748 - 2TET C28 51 2.141 1.978 1.603 - 2TET C29 52 2.279 1.975 1.566 - 2TET C30 53 2.314 1.965 1.433 - 2TET C31 54 2.223 1.957 1.328 - 2TET O4 55 2.256 1.957 1.194 - 2TET C32 56 2.334 1.845 1.151 - 2TET C33 57 2.086 1.954 1.358 - 2TET C34 58 2.044 1.967 1.497 - 2TET C35 59 2.388 1.991 1.660 - 2TET C36 60 2.499 1.906 1.645 - 2TET C37 61 2.611 1.923 1.736 - 2TET C38 62 2.613 2.028 1.827 - 2TET C39 63 2.501 2.115 1.835 - 2TET C40 64 2.386 2.097 1.751 - 2TET C41 65 2.512 2.230 1.930 - 2TET N2 66 2.391 2.252 2.001 - 2TET C42 67 2.546 2.351 1.847 - 2TET C43 68 2.138 1.914 1.852 - 2TET C44 69 2.086 1.923 1.978 - 2TET H20 70 1.836 2.141 1.917 - 2TET H21 71 1.942 2.133 1.689 - 2TET H22 72 2.417 1.974 1.402 - 2TET H23 73 2.367 1.854 1.047 - 2TET H24 74 2.277 1.752 1.158 - 2TET H25 75 2.426 1.846 1.209 - 2TET H26 76 2.007 1.948 1.283 - 2TET H27 77 1.939 1.957 1.519 - 2TET H28 78 2.504 1.821 1.577 - 2TET H29 79 2.701 1.866 1.722 - 2TET H30 80 2.701 2.050 1.886 - 2TET H31 81 2.304 2.169 1.755 - 2TET H32 82 2.589 2.202 2.003 - 2TET H33 83 2.307 2.264 1.944 - 2TET H34 84 2.548 2.443 1.906 - 2TET H35 85 2.477 2.368 1.765 - 2TET H36 86 2.646 2.338 1.805 - 2TET H37 87 2.227 1.854 1.837 - 2TET H38 88 2.132 1.866 2.058 - 3TET C45 89 2.381 2.313 2.130 - 3TET O5 90 2.487 2.334 2.189 - 3TET C46 91 2.249 2.353 2.184 - 3TET C47 92 2.124 2.314 2.126 - 3TET C48 93 2.008 2.362 2.186 - 3TET C49 94 2.013 2.438 2.302 - 3TET C50 95 1.882 2.491 2.357 - 3TET C51 96 1.836 2.466 2.489 - 3TET C52 97 1.722 2.530 2.533 - 3TET C53 98 1.643 2.608 2.455 - 3TET O6 99 1.528 2.677 2.496 - 3TET C54 100 1.471 2.637 2.620 - 3TET C55 101 1.679 2.622 2.316 - 3TET C56 102 1.797 2.564 2.268 - 3TET C57 103 1.900 2.375 2.586 - 3TET C58 104 1.931 2.429 2.713 - 3TET C59 105 1.991 2.351 2.808 - 3TET C60 106 2.036 2.224 2.780 - 3TET C61 107 2.007 2.169 2.652 - 3TET C62 108 1.943 2.246 2.554 - 3TET C63 109 2.040 2.024 2.621 - 3TET N3 110 2.129 2.017 2.507 - 3TET C64 111 1.916 1.947 2.587 - 3TET C65 112 2.135 2.466 2.365 - 3TET C66 113 2.251 2.416 2.307 - 3TET H39 114 2.124 2.250 2.039 - 3TET H40 115 1.911 2.341 2.144 - 3TET H41 116 1.704 2.515 2.638 - 3TET H42 117 1.539 2.653 2.703 - 3TET H43 118 1.435 2.533 2.621 - 3TET H44 119 1.386 2.703 2.644 - 3TET H45 120 1.627 2.679 2.239 - 3TET H46 121 1.818 2.572 2.162 - 3TET H47 122 1.902 2.530 2.741 - 3TET H48 123 2.016 2.398 2.902 - 3TET H49 124 2.096 2.161 2.843 - 3TET H50 125 1.925 2.206 2.454 - 3TET H51 126 2.081 1.971 2.708 - 3TET H52 127 2.086 2.009 2.415 - 3TET H53 128 1.868 1.985 2.496 - 3TET H54 129 1.838 1.953 2.664 - 3TET H55 130 1.936 1.841 2.570 - 3TET H56 131 2.144 2.515 2.461 - 3TET H57 132 2.341 2.439 2.362 - 4TET C67 133 2.269 2.011 2.520 - 4TET O7 134 2.308 2.025 2.637 - 4TET C68 135 2.364 1.983 2.413 - 4TET C69 136 2.316 2.001 2.282 - 4TET C70 137 2.383 1.945 2.173 - 4TET C71 138 2.494 1.859 2.190 - 4TET C72 139 2.553 1.782 2.071 - 4TET C73 140 2.693 1.762 2.049 - 4TET C74 141 2.745 1.684 1.949 - 4TET C75 142 2.653 1.618 1.865 - 4TET O8 143 2.701 1.531 1.773 - 4TET C76 144 2.663 1.394 1.801 - 4TET C77 145 2.515 1.651 1.875 - 4TET C78 146 2.462 1.722 1.980 - 4TET C79 147 2.789 1.829 2.136 - 4TET C80 148 2.901 1.756 2.181 - 4TET C81 149 2.990 1.816 2.269 - 4TET C82 150 2.968 1.948 2.317 - 4TET C83 151 2.861 2.025 2.268 - 4TET C84 152 2.770 1.962 2.184 - 4TET C85 153 2.849 2.172 2.308 - 4TET N4 154 2.724 2.206 2.369 - 4TET C86 155 2.857 2.258 2.182 - 4TET C87 156 2.533 1.829 2.320 - 4TET C88 157 2.475 1.891 2.435 - 4TET H58 158 2.228 2.058 2.255 - 4TET H59 159 2.355 1.957 2.070 - 4TET H60 160 2.851 1.666 1.935 - 4TET H61 161 2.590 1.386 1.882 - 4TET H62 162 2.748 1.330 1.830 - 4TET H63 163 2.613 1.348 1.715 - 4TET H64 164 2.445 1.598 1.810 - 4TET H65 165 2.355 1.738 1.986 - 4TET H66 166 2.926 1.654 2.152 - 4TET H67 167 3.079 1.762 2.301 - 4TET H68 168 3.043 1.988 2.385 - 4TET H69 169 2.689 2.025 2.148 - 4TET H70 170 2.935 2.197 2.371 - 4TET H71 171 2.648 2.223 2.306 - 4TET H72 172 2.946 2.220 2.130 - 4TET H73 173 2.875 2.364 2.199 - 4TET H74 174 2.767 2.249 2.121 - 4TET H75 175 2.617 1.761 2.332 - 4TET H76 176 2.507 1.862 2.534 - 5CAP C89 177 1.745 2.991 2.069 - 5CAP O9 178 1.676 2.867 2.054 - 5CAP H77 179 1.838 2.973 2.124 - 5CAP H78 180 1.682 3.065 2.119 - 5CAP H79 181 1.773 3.023 1.967 - 6CAP C90 182 2.614 2.462 2.705 - 6CAP C91 183 2.544 2.334 2.660 - 6CAP C92 184 2.391 2.370 2.644 - 6CAP C93 185 2.566 2.222 2.767 - 6CAP O10 186 2.589 2.299 2.526 - 6CAP C94 187 2.705 2.238 2.504 - 6CAP O11 188 2.795 2.215 2.583 - 6CAP H80 189 2.720 2.443 2.724 - 6CAP H81 190 2.560 2.507 2.789 - 6CAP H82 191 2.614 2.533 2.622 - 6CAP H83 192 2.341 2.372 2.741 - 6CAP H84 193 2.342 2.291 2.587 - 6CAP H85 194 2.381 2.470 2.602 - 6CAP H86 195 2.528 2.128 2.724 - 6CAP H87 196 2.671 2.206 2.793 - 6CAP H88 197 2.512 2.249 2.859 - 4.33184 4.33184 4.33184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 51400.0 - 197 - 1TET C1 1 1.956 2.553 1.865 - 1TET O1 2 2.042 2.507 1.793 - 1TET C2 3 1.830 2.492 1.870 - 1TET C3 4 1.783 2.392 1.776 - 1TET C4 5 1.651 2.342 1.775 - 1TET C5 6 1.552 2.393 1.866 - 1TET C6 7 1.413 2.347 1.866 - 1TET C7 8 1.349 2.305 1.981 - 1TET C8 9 1.217 2.259 1.980 - 1TET C9 10 1.143 2.259 1.859 - 1TET O2 11 1.016 2.210 1.865 - 1TET C10 12 0.941 2.200 1.737 - 1TET C11 13 1.209 2.301 1.740 - 1TET C12 14 1.345 2.337 1.742 - 1TET C13 15 1.420 2.287 2.109 - 1TET C14 16 1.384 2.362 2.222 - 1TET C15 17 1.448 2.342 2.346 - 1TET C16 18 1.551 2.250 2.359 - 1TET C17 19 1.590 2.178 2.248 - 1TET C18 20 1.522 2.195 2.126 - 1TET C19 21 1.701 2.076 2.266 - 1TET N1 22 1.779 2.062 2.142 - 1TET C20 23 1.633 1.943 2.287 - 1TET C21 24 1.597 2.491 1.962 - 1TET C22 25 1.729 2.538 1.955 - 1TET H1 26 1.857 2.367 1.702 - 1TET H2 27 1.616 2.276 1.696 - 1TET H3 28 1.179 2.217 2.073 - 1TET H4 29 0.833 2.196 1.752 - 1TET H5 30 0.967 2.103 1.692 - 1TET H6 31 0.962 2.277 1.661 - 1TET H7 32 1.167 2.295 1.639 - 1TET H8 33 1.394 2.362 1.648 - 1TET H9 34 1.304 2.434 2.210 - 1TET H10 35 1.424 2.401 2.433 - 1TET H11 36 1.600 2.238 2.454 - 1TET H12 37 1.546 2.134 2.039 - 1TET H13 38 1.760 2.103 2.355 - 1TET H14 39 1.726 2.062 2.055 - 1TET H15 40 1.574 1.907 2.202 - 1TET H16 41 1.565 1.945 2.373 - 1TET H17 42 1.706 1.864 2.306 - 1TET H18 43 1.525 2.532 2.032 - 1TET H19 44 1.745 2.619 2.026 - 2TET C23 45 1.913 2.023 2.137 - 2TET O3 46 1.964 1.976 2.235 - 2TET C24 47 1.972 2.006 2.006 - 2TET C25 48 1.925 2.073 1.889 - 2TET C26 49 1.977 2.060 1.763 - 2TET C27 50 2.094 1.983 1.744 - 2TET C28 51 2.153 1.965 1.605 - 2TET C29 52 2.285 1.982 1.576 - 2TET C30 53 2.328 1.952 1.453 - 2TET C31 54 2.240 1.900 1.350 - 2TET O4 55 2.302 1.879 1.229 - 2TET C32 56 2.217 1.860 1.112 - 2TET C33 57 2.105 1.878 1.382 - 2TET C34 58 2.061 1.915 1.508 - 2TET C35 59 2.387 2.030 1.675 - 2TET C36 60 2.509 1.954 1.676 - 2TET C37 61 2.615 2.001 1.752 - 2TET C38 62 2.603 2.122 1.827 - 2TET C39 63 2.488 2.197 1.824 - 2TET C40 64 2.378 2.150 1.754 - 2TET C41 65 2.475 2.331 1.890 - 2TET N2 66 2.350 2.346 1.971 - 2TET C42 67 2.498 2.441 1.790 - 2TET C43 68 2.149 1.923 1.858 - 2TET C44 69 2.087 1.932 1.981 - 2TET H20 70 1.842 2.140 1.904 - 2TET H21 71 1.941 2.110 1.673 - 2TET H22 72 2.431 1.967 1.420 - 2TET H23 73 2.272 1.884 1.020 - 2TET H24 74 2.127 1.922 1.116 - 2TET H25 75 2.184 1.756 1.099 - 2TET H26 76 2.034 1.831 1.314 - 2TET H27 77 1.958 1.896 1.538 - 2TET H28 78 2.515 1.858 1.627 - 2TET H29 79 2.715 1.959 1.753 - 2TET H30 80 2.678 2.166 1.893 - 2TET H31 81 2.289 2.212 1.751 - 2TET H32 82 2.555 2.329 1.965 - 2TET H33 83 2.275 2.396 1.923 - 2TET H34 84 2.600 2.440 1.749 - 2TET H35 85 2.478 2.539 1.835 - 2TET H36 86 2.431 2.429 1.704 - 2TET H37 87 2.235 1.860 1.841 - 2TET H38 88 2.137 1.876 2.059 - 3TET C45 89 2.339 2.307 2.106 - 3TET O5 90 2.442 2.263 2.158 - 3TET C46 91 2.220 2.335 2.181 - 3TET C47 92 2.094 2.333 2.114 - 3TET C48 93 1.982 2.369 2.187 - 3TET C49 94 1.982 2.411 2.323 - 3TET C50 95 1.861 2.458 2.394 - 3TET C51 96 1.831 2.445 2.533 - 3TET C52 97 1.714 2.511 2.579 - 3TET C53 98 1.631 2.588 2.495 - 3TET O6 99 1.516 2.644 2.551 - 3TET C54 100 1.430 2.728 2.466 - 3TET C55 101 1.670 2.611 2.363 - 3TET C56 102 1.786 2.549 2.314 - 3TET C57 103 1.901 2.357 2.630 - 3TET C58 104 1.930 2.399 2.765 - 3TET C59 105 1.992 2.307 2.854 - 3TET C60 106 2.015 2.176 2.815 - 3TET C61 107 1.995 2.132 2.687 - 3TET C62 108 1.942 2.225 2.594 - 3TET C63 109 2.029 1.988 2.650 - 3TET N3 110 2.124 1.988 2.537 - 3TET C64 111 1.906 1.916 2.602 - 3TET C65 112 2.103 2.396 2.387 - 3TET C66 113 2.221 2.367 2.320 - 3TET H39 114 2.087 2.303 2.010 - 3TET H40 115 1.886 2.377 2.135 - 3TET H41 116 1.681 2.500 2.681 - 3TET H42 117 1.391 2.671 2.381 - 3TET H43 118 1.475 2.821 2.428 - 3TET H44 119 1.345 2.758 2.530 - 3TET H45 120 1.612 2.673 2.295 - 3TET H46 121 1.816 2.564 2.211 - 3TET H47 122 1.908 2.501 2.796 - 3TET H48 123 2.023 2.339 2.953 - 3TET H49 124 2.064 2.112 2.888 - 3TET H50 125 1.930 2.195 2.490 - 3TET H51 126 2.074 1.941 2.738 - 3TET H52 127 2.086 1.982 2.443 - 3TET H53 128 1.926 1.808 2.591 - 3TET H54 129 1.870 1.945 2.504 - 3TET H55 130 1.831 1.925 2.681 - 3TET H56 131 2.118 2.424 2.490 - 3TET H57 132 2.312 2.357 2.377 - 4TET C67 133 2.253 1.948 2.548 - 4TET O7 134 2.295 1.912 2.656 - 4TET C68 135 2.333 1.917 2.428 - 4TET C69 136 2.303 1.971 2.304 - 4TET C70 137 2.376 1.937 2.188 - 4TET C71 138 2.476 1.842 2.189 - 4TET C72 139 2.540 1.785 2.066 - 4TET C73 140 2.681 1.788 2.040 - 4TET C74 141 2.727 1.714 1.933 - 4TET C75 142 2.643 1.654 1.843 - 4TET O8 143 2.700 1.595 1.737 - 4TET C76 144 2.623 1.504 1.656 - 4TET C77 145 2.505 1.659 1.860 - 4TET C78 146 2.453 1.728 1.975 - 4TET C79 147 2.773 1.866 2.124 - 4TET C80 148 2.899 1.813 2.160 - 4TET C81 149 2.992 1.884 2.235 - 4TET C82 150 2.952 2.009 2.279 - 4TET C83 151 2.824 2.064 2.254 - 4TET C84 152 2.740 1.997 2.169 - 4TET C85 153 2.796 2.212 2.304 - 4TET N4 154 2.671 2.224 2.369 - 4TET C86 155 2.824 2.309 2.192 - 4TET C87 156 2.517 1.789 2.316 - 4TET C88 157 2.443 1.825 2.432 - 4TET H58 158 2.222 2.044 2.297 - 4TET H59 159 2.347 1.983 2.093 - 4TET H60 160 2.834 1.702 1.921 - 4TET H61 161 2.691 1.461 1.582 - 4TET H62 162 2.550 1.568 1.604 - 4TET H63 163 2.577 1.421 1.710 - 4TET H64 164 2.431 1.617 1.793 - 4TET H65 165 2.345 1.740 1.991 - 4TET H66 166 2.940 1.716 2.134 - 4TET H67 167 3.091 1.848 2.256 - 4TET H68 168 3.032 2.064 2.327 - 4TET H69 169 2.646 2.033 2.131 - 4TET H70 170 2.873 2.232 2.379 - 4TET H71 171 2.589 2.187 2.322 - 4TET H72 172 2.918 2.282 2.145 - 4TET H73 173 2.820 2.414 2.219 - 4TET H74 174 2.741 2.298 2.120 - 4TET H75 175 2.593 1.713 2.337 - 4TET H76 176 2.466 1.778 2.527 - 5CAP C89 177 2.110 2.713 1.956 - 5CAP O9 178 1.974 2.663 1.942 - 5CAP H77 179 2.143 2.731 1.853 - 5CAP H78 180 2.178 2.640 1.999 - 5CAP H79 181 2.111 2.804 2.017 - 6CAP C90 182 2.453 2.484 2.631 - 6CAP C91 183 2.472 2.336 2.657 - 6CAP C92 184 2.333 2.277 2.690 - 6CAP C93 185 2.570 2.309 2.773 - 6CAP O10 186 2.514 2.275 2.529 - 6CAP C94 187 2.644 2.290 2.485 - 6CAP O11 188 2.726 2.371 2.513 - 6CAP H80 189 2.407 2.536 2.716 - 6CAP H81 190 2.388 2.504 2.546 - 6CAP H82 191 2.551 2.524 2.606 - 6CAP H83 192 2.295 2.311 2.786 - 6CAP H84 193 2.325 2.169 2.679 - 6CAP H85 194 2.270 2.319 2.611 - 6CAP H86 195 2.581 2.200 2.775 - 6CAP H87 196 2.666 2.358 2.752 - 6CAP H88 197 2.543 2.343 2.873 - 4.34286 4.34286 4.34286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 51800.0 - 197 - 1TET C1 1 1.951 2.418 1.598 - 1TET O1 2 2.047 2.444 1.662 - 1TET C2 3 1.821 2.482 1.628 - 1TET C3 4 1.709 2.452 1.558 - 1TET C4 5 1.580 2.509 1.597 - 1TET C5 6 1.569 2.608 1.701 - 1TET C6 7 1.441 2.668 1.737 - 1TET C7 8 1.391 2.690 1.866 - 1TET C8 9 1.260 2.742 1.878 - 1TET C9 10 1.187 2.792 1.770 - 1TET O2 11 1.069 2.850 1.799 - 1TET C10 12 0.987 2.900 1.695 - 1TET C11 13 1.241 2.787 1.644 - 1TET C12 14 1.363 2.723 1.630 - 1TET C13 15 1.464 2.634 1.990 - 1TET C14 16 1.502 2.724 2.095 - 1TET C15 17 1.563 2.671 2.213 - 1TET C16 18 1.579 2.532 2.225 - 1TET C17 19 1.535 2.442 2.126 - 1TET C18 20 1.489 2.497 2.006 - 1TET C19 21 1.538 2.289 2.146 - 1TET N1 22 1.636 2.233 2.055 - 1TET C20 23 1.403 2.235 2.123 - 1TET C21 24 1.690 2.635 1.770 - 1TET C22 25 1.810 2.581 1.729 - 1TET H1 26 1.702 2.374 1.485 - 1TET H2 27 1.496 2.481 1.535 - 1TET H3 28 1.209 2.741 1.974 - 1TET H4 29 0.900 2.950 1.739 - 1TET H5 30 0.959 2.823 1.623 - 1TET H6 31 1.036 2.982 1.642 - 1TET H7 32 1.201 2.831 1.553 - 1TET H8 33 1.404 2.730 1.530 - 1TET H9 34 1.473 2.827 2.092 - 1TET H10 35 1.605 2.736 2.289 - 1TET H11 36 1.617 2.497 2.320 - 1TET H12 37 1.471 2.432 1.922 - 1TET H13 38 1.573 2.267 2.247 - 1TET H14 39 1.671 2.291 1.980 - 1TET H15 40 1.364 2.270 2.027 - 1TET H16 41 1.333 2.266 2.202 - 1TET H17 42 1.407 2.126 2.123 - 1TET H18 43 1.688 2.710 1.849 - 1TET H19 44 1.898 2.601 1.789 - 2TET C23 45 1.694 2.107 2.054 - 2TET O3 46 1.676 2.039 2.150 - 2TET C24 47 1.780 2.060 1.947 - 2TET C25 48 1.787 2.121 1.820 - 2TET C26 49 1.875 2.069 1.719 - 2TET C27 50 1.959 1.957 1.738 - 2TET C28 51 2.042 1.898 1.629 - 2TET C29 52 2.178 1.859 1.641 - 2TET C30 53 2.237 1.786 1.529 - 2TET C31 54 2.169 1.761 1.409 - 2TET O4 55 2.226 1.703 1.300 - 2TET C32 56 2.359 1.652 1.305 - 2TET C33 57 2.034 1.794 1.410 - 2TET C34 58 1.972 1.863 1.513 - 2TET C35 59 2.261 1.892 1.761 - 2TET C36 60 2.341 1.793 1.811 - 2TET C37 61 2.434 1.822 1.908 - 2TET C38 62 2.431 1.949 1.962 - 2TET C39 63 2.348 2.055 1.924 - 2TET C40 64 2.261 2.022 1.816 - 2TET C41 65 2.349 2.181 1.996 - 2TET N2 66 2.248 2.187 2.098 - 2TET C42 67 2.324 2.309 1.910 - 2TET C43 68 1.952 1.897 1.863 - 2TET C44 69 1.869 1.948 1.966 - 2TET H20 70 1.726 2.210 1.801 - 2TET H21 71 1.867 2.122 1.625 - 2TET H22 72 2.346 1.781 1.537 - 2TET H23 73 2.437 1.727 1.308 - 2TET H24 74 2.378 1.596 1.213 - 2TET H25 75 2.363 1.587 1.393 - 2TET H26 76 1.973 1.772 1.323 - 2TET H27 77 1.864 1.870 1.508 - 2TET H28 78 2.338 1.693 1.768 - 2TET H29 79 2.498 1.743 1.947 - 2TET H30 80 2.494 1.973 2.049 - 2TET H31 81 2.195 2.093 1.768 - 2TET H32 82 2.447 2.204 2.040 - 2TET H33 83 2.151 2.186 2.070 - 2TET H34 84 2.233 2.309 1.850 - 2TET H35 85 2.407 2.332 1.841 - 2TET H36 86 2.309 2.395 1.975 - 2TET H37 87 2.007 1.808 1.889 - 2TET H38 88 1.871 1.887 2.057 - 3TET C45 89 2.270 2.156 2.233 - 3TET O5 90 2.380 2.133 2.273 - 3TET C46 91 2.156 2.142 2.319 - 3TET C47 92 2.035 2.087 2.274 - 3TET C48 93 1.935 2.067 2.367 - 3TET C49 94 1.943 2.107 2.499 - 3TET C50 95 1.831 2.087 2.583 - 3TET C51 96 1.846 2.033 2.711 - 3TET C52 97 1.731 2.030 2.799 - 3TET C53 98 1.614 2.094 2.768 - 3TET O6 99 1.502 2.114 2.853 - 3TET C54 100 1.510 2.063 2.990 - 3TET C55 101 1.605 2.162 2.647 - 3TET C56 102 1.713 2.162 2.559 - 3TET C57 103 1.968 1.977 2.763 - 3TET C58 104 2.039 2.047 2.858 - 3TET C59 105 2.154 1.991 2.919 - 3TET C60 106 2.206 1.871 2.873 - 3TET C61 107 2.143 1.807 2.767 - 3TET C62 108 2.022 1.858 2.711 - 3TET C63 109 2.197 1.672 2.722 - 3TET N3 110 2.287 1.698 2.613 - 3TET C64 111 2.085 1.575 2.689 - 3TET C65 112 2.070 2.169 2.533 - 3TET C66 113 2.174 2.182 2.449 - 3TET H39 114 2.016 2.063 2.170 - 3TET H40 115 1.843 2.016 2.336 - 3TET H41 116 1.747 1.974 2.890 - 3TET H42 117 1.412 2.046 3.033 - 3TET H43 118 1.565 2.136 3.051 - 3TET H44 119 1.567 1.969 2.994 - 3TET H45 120 1.521 2.220 2.610 - 3TET H46 121 1.710 2.217 2.465 - 3TET H47 122 2.001 2.144 2.886 - 3TET H48 123 2.204 2.035 3.005 - 3TET H49 124 2.287 1.823 2.927 - 3TET H50 125 1.976 1.807 2.628 - 3TET H51 126 2.247 1.627 2.807 - 3TET H52 127 2.301 1.793 2.577 - 3TET H53 128 2.001 1.581 2.759 - 3TET H54 129 2.121 1.472 2.689 - 3TET H55 130 2.032 1.599 2.596 - 3TET H56 131 2.089 2.204 2.634 - 3TET H57 132 2.266 2.225 2.485 - 4TET C67 133 2.388 1.615 2.561 - 4TET O7 134 2.387 1.498 2.602 - 4TET C68 135 2.477 1.653 2.450 - 4TET C69 136 2.464 1.787 2.397 - 4TET C70 137 2.545 1.828 2.293 - 4TET C71 138 2.643 1.742 2.240 - 4TET C72 139 2.735 1.790 2.143 - 4TET C73 140 2.804 1.917 2.142 - 4TET C74 141 2.877 1.957 2.027 - 4TET C75 142 2.899 1.873 1.916 - 4TET O8 143 2.974 1.921 1.811 - 4TET C76 144 3.059 1.831 1.747 - 4TET C77 145 2.837 1.748 1.919 - 4TET C78 146 2.766 1.704 2.031 - 4TET C79 147 2.797 2.014 2.253 - 4TET C80 148 2.851 1.982 2.377 - 4TET C81 149 2.842 2.079 2.481 - 4TET C82 150 2.785 2.207 2.452 - 4TET C83 151 2.729 2.237 2.329 - 4TET C84 152 2.730 2.133 2.230 - 4TET C85 153 2.681 2.380 2.298 - 4TET N4 154 2.536 2.370 2.318 - 4TET C86 155 2.718 2.428 2.161 - 4TET C87 156 2.650 1.613 2.285 - 4TET C88 157 2.569 1.567 2.391 - 4TET H58 158 2.394 1.862 2.434 - 4TET H59 159 2.539 1.934 2.268 - 4TET H60 160 2.918 2.058 2.014 - 4TET H61 161 2.998 1.766 1.685 - 4TET H62 162 3.120 1.770 1.814 - 4TET H63 163 3.126 1.892 1.685 - 4TET H64 164 2.862 1.669 1.849 - 4TET H65 165 2.717 1.608 2.021 - 4TET H66 166 2.903 1.889 2.397 - 4TET H67 167 2.895 2.062 2.575 - 4TET H68 168 2.789 2.290 2.522 - 4TET H69 169 2.684 2.148 2.132 - 4TET H70 170 2.727 2.451 2.367 - 4TET H71 171 2.486 2.291 2.277 - 4TET H72 172 2.822 2.406 2.142 - 4TET H73 173 2.708 2.537 2.155 - 4TET H74 174 2.663 2.376 2.082 - 4TET H75 175 2.726 1.554 2.235 - 4TET H76 176 2.584 1.467 2.433 - 5CAP C89 177 2.072 2.270 1.457 - 5CAP O9 178 1.953 2.347 1.481 - 5CAP H77 179 2.066 2.215 1.363 - 5CAP H78 180 2.089 2.188 1.528 - 5CAP H79 181 2.152 2.343 1.462 - 6CAP C90 182 2.536 2.829 2.383 - 6CAP C91 183 2.447 2.723 2.322 - 6CAP C92 184 2.415 2.755 2.181 - 6CAP C93 185 2.322 2.730 2.412 - 6CAP O10 186 2.519 2.601 2.335 - 6CAP C94 187 2.460 2.484 2.313 - 6CAP O11 188 2.341 2.469 2.288 - 6CAP H80 189 2.559 2.798 2.486 - 6CAP H81 190 2.487 2.927 2.373 - 6CAP H82 191 2.631 2.840 2.330 - 6CAP H83 192 2.354 2.843 2.168 - 6CAP H84 193 2.364 2.666 2.144 - 6CAP H85 194 2.509 2.762 2.123 - 6CAP H86 195 2.341 2.672 2.502 - 6CAP H87 196 2.295 2.832 2.442 - 6CAP H88 197 2.237 2.685 2.360 - 4.32924 4.32924 4.32924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52000.0 - 197 - 1TET C1 1 1.886 1.934 1.634 - 1TET O1 2 1.866 2.043 1.578 - 1TET C2 3 1.772 1.880 1.713 - 1TET C3 4 1.782 1.758 1.786 - 1TET C4 5 1.669 1.714 1.860 - 1TET C5 6 1.549 1.788 1.870 - 1TET C6 7 1.436 1.743 1.950 - 1TET C7 8 1.365 1.829 2.040 - 1TET C8 9 1.265 1.776 2.118 - 1TET C9 10 1.226 1.636 2.109 - 1TET O2 11 1.126 1.591 2.196 - 1TET C10 12 1.063 1.458 2.173 - 1TET C11 13 1.297 1.554 2.024 - 1TET C12 14 1.400 1.606 1.942 - 1TET C13 15 1.399 1.975 2.054 - 1TET C14 16 1.298 2.074 2.049 - 1TET C15 17 1.330 2.202 2.067 - 1TET C16 18 1.457 2.246 2.104 - 1TET C17 19 1.559 2.149 2.113 - 1TET C18 20 1.528 2.012 2.095 - 1TET C19 21 1.701 2.194 2.156 - 1TET N1 22 1.782 2.221 2.037 - 1TET C20 23 1.779 2.106 2.252 - 1TET C21 24 1.541 1.903 1.794 - 1TET C22 25 1.647 1.949 1.718 - 1TET H1 26 1.871 1.696 1.786 - 1TET H2 27 1.674 1.622 1.918 - 1TET H3 28 1.211 1.838 2.189 - 1TET H4 29 1.040 1.446 2.068 - 1TET H5 30 0.969 1.451 2.229 - 1TET H6 31 1.132 1.377 2.193 - 1TET H7 32 1.277 1.448 2.015 - 1TET H8 33 1.452 1.536 1.876 - 1TET H9 34 1.204 2.039 2.005 - 1TET H10 35 1.254 2.276 2.044 - 1TET H11 36 1.479 2.352 2.116 - 1TET H12 37 1.604 1.934 2.098 - 1TET H13 38 1.685 2.284 2.214 - 1TET H14 39 1.735 2.197 1.950 - 1TET H15 40 1.717 2.078 2.338 - 1TET H16 41 1.864 2.163 2.288 - 1TET H17 42 1.811 2.017 2.198 - 1TET H18 43 1.447 1.958 1.793 - 1TET H19 44 1.626 2.038 1.659 - 2TET C23 45 1.889 2.311 2.037 - 2TET O3 46 1.925 2.361 2.145 - 2TET C24 47 1.959 2.345 1.913 - 2TET C25 48 2.018 2.475 1.905 - 2TET C26 49 2.086 2.511 1.790 - 2TET C27 50 2.120 2.413 1.690 - 2TET C28 51 2.201 2.436 1.570 - 2TET C29 52 2.309 2.356 1.524 - 2TET C30 53 2.376 2.385 1.406 - 2TET C31 54 2.336 2.494 1.330 - 2TET O4 55 2.391 2.535 1.210 - 2TET C32 56 2.490 2.443 1.157 - 2TET C33 57 2.230 2.577 1.372 - 2TET C34 58 2.164 2.551 1.490 - 2TET C35 59 2.363 2.250 1.605 - 2TET C36 60 2.390 2.120 1.549 - 2TET C37 61 2.434 2.016 1.628 - 2TET C38 62 2.469 2.044 1.761 - 2TET C39 63 2.450 2.171 1.817 - 2TET C40 64 2.395 2.272 1.739 - 2TET C41 65 2.500 2.187 1.959 - 2TET N2 66 2.440 2.298 2.030 - 2TET C42 67 2.649 2.210 1.959 - 2TET C43 68 2.065 2.286 1.705 - 2TET C44 69 1.983 2.251 1.808 - 2TET H20 70 2.018 2.550 1.983 - 2TET H21 71 2.130 2.610 1.779 - 2TET H22 72 2.468 2.335 1.377 - 2TET H23 73 2.462 2.337 1.156 - 2TET H24 74 2.585 2.457 1.210 - 2TET H25 75 2.501 2.469 1.052 - 2TET H26 76 2.199 2.661 1.310 - 2TET H27 77 2.089 2.622 1.520 - 2TET H28 78 2.364 2.102 1.445 - 2TET H29 79 2.453 1.919 1.583 - 2TET H30 80 2.498 1.957 1.820 - 2TET H31 81 2.376 2.371 1.778 - 2TET H32 82 2.478 2.090 2.007 - 2TET H33 83 2.404 2.378 1.978 - 2TET H34 84 2.688 2.221 2.061 - 2TET H35 85 2.671 2.303 1.907 - 2TET H36 86 2.700 2.126 1.910 - 2TET H37 87 2.084 2.209 1.631 - 2TET H38 88 1.952 2.147 1.813 - 3TET C45 89 2.430 2.306 2.166 - 3TET O5 90 2.487 2.225 2.238 - 3TET C46 91 2.350 2.417 2.228 - 3TET C47 92 2.251 2.477 2.150 - 3TET C48 93 2.188 2.592 2.199 - 3TET C49 94 2.221 2.649 2.317 - 3TET C50 95 2.151 2.768 2.361 - 3TET C51 96 2.081 2.786 2.483 - 3TET C52 97 2.031 2.911 2.521 - 3TET C53 98 2.050 3.024 2.444 - 3TET O6 99 1.991 3.144 2.476 - 3TET C54 100 1.897 3.161 2.587 - 3TET C55 101 2.113 3.014 2.323 - 3TET C56 102 2.157 2.887 2.281 - 3TET C57 103 2.066 2.674 2.579 - 3TET C58 104 2.095 2.686 2.717 - 3TET C59 105 2.085 2.580 2.797 - 3TET C60 106 2.023 2.461 2.755 - 3TET C61 107 1.986 2.446 2.620 - 3TET C62 108 2.000 2.555 2.532 - 3TET C63 109 1.930 2.312 2.579 - 3TET N3 110 2.022 2.251 2.485 - 3TET C64 111 1.789 2.340 2.514 - 3TET C65 112 2.312 2.583 2.401 - 3TET C66 113 2.378 2.464 2.353 - 3TET H39 114 2.220 2.437 2.054 - 3TET H40 115 2.099 2.618 2.143 - 3TET H41 116 1.983 2.921 2.618 - 3TET H42 117 1.835 3.071 2.595 - 3TET H43 118 1.840 3.253 2.574 - 3TET H44 119 1.952 3.169 2.681 - 3TET H45 120 2.140 3.103 2.268 - 3TET H46 121 2.207 2.877 2.185 - 3TET H47 122 2.137 2.781 2.749 - 3TET H48 123 2.116 2.582 2.901 - 3TET H49 124 2.021 2.380 2.828 - 3TET H50 125 1.973 2.553 2.428 - 3TET H51 126 1.920 2.250 2.668 - 3TET H52 127 2.017 2.283 2.387 - 3TET H53 128 1.737 2.246 2.493 - 3TET H54 129 1.809 2.394 2.421 - 3TET H55 130 1.725 2.403 2.576 - 3TET H56 131 2.339 2.627 2.496 - 3TET H57 132 2.452 2.416 2.416 - 4TET C67 133 2.086 2.134 2.502 - 4TET O7 134 2.090 2.089 2.618 - 4TET C68 135 2.146 2.059 2.393 - 4TET C69 136 2.130 2.101 2.257 - 4TET C70 137 2.189 2.031 2.152 - 4TET C71 138 2.246 1.904 2.172 - 4TET C72 139 2.298 1.821 2.058 - 4TET C73 140 2.404 1.731 2.076 - 4TET C74 141 2.421 1.635 1.978 - 4TET C75 142 2.355 1.633 1.852 - 4TET O8 143 2.392 1.538 1.754 - 4TET C76 144 2.413 1.585 1.620 - 4TET C77 145 2.258 1.733 1.836 - 4TET C78 146 2.228 1.829 1.936 - 4TET C79 147 2.493 1.723 2.194 - 4TET C80 148 2.520 1.596 2.260 - 4TET C81 149 2.607 1.598 2.368 - 4TET C82 150 2.660 1.716 2.418 - 4TET C83 151 2.625 1.836 2.362 - 4TET C84 152 2.550 1.842 2.243 - 4TET C85 153 2.681 1.960 2.426 - 4TET N4 154 2.578 2.050 2.472 - 4TET C86 155 2.767 2.036 2.325 - 4TET C87 156 2.251 1.864 2.305 - 4TET C88 157 2.206 1.938 2.414 - 4TET H58 158 2.083 2.193 2.226 - 4TET H59 159 2.182 2.073 2.053 - 4TET H60 160 2.496 1.558 1.992 - 4TET H61 161 2.465 1.507 1.561 - 4TET H62 162 2.472 1.677 1.615 - 4TET H63 163 2.317 1.610 1.576 - 4TET H64 164 2.204 1.750 1.743 - 4TET H65 165 2.151 1.905 1.922 - 4TET H66 166 2.470 1.508 2.220 - 4TET H67 167 2.617 1.505 2.423 - 4TET H68 168 2.728 1.708 2.503 - 4TET H69 169 2.527 1.941 2.206 - 4TET H70 170 2.757 1.934 2.501 - 4TET H71 171 2.528 2.107 2.403 - 4TET H72 172 2.704 2.104 2.267 - 4TET H73 173 2.819 1.968 2.259 - 4TET H74 174 2.846 2.094 2.374 - 4TET H75 175 2.298 1.768 2.326 - 4TET H76 176 2.211 1.886 2.510 - 5CAP C89 177 2.101 1.923 1.534 - 5CAP O9 178 2.003 1.857 1.616 - 5CAP H77 179 2.156 1.996 1.594 - 5CAP H78 180 2.050 1.963 1.446 - 5CAP H79 181 2.169 1.841 1.506 - 6CAP C90 182 2.349 2.364 2.717 - 6CAP C91 183 2.450 2.249 2.742 - 6CAP C92 184 2.392 2.144 2.843 - 6CAP C93 185 2.568 2.313 2.817 - 6CAP O10 186 2.486 2.198 2.611 - 6CAP C94 187 2.570 2.095 2.597 - 6CAP O11 188 2.629 2.032 2.685 - 6CAP H80 189 2.315 2.405 2.812 - 6CAP H81 190 2.259 2.326 2.668 - 6CAP H82 191 2.398 2.441 2.657 - 6CAP H83 192 2.306 2.095 2.797 - 6CAP H84 193 2.361 2.196 2.934 - 6CAP H85 194 2.461 2.063 2.865 - 6CAP H86 195 2.604 2.384 2.742 - 6CAP H87 196 2.537 2.369 2.905 - 6CAP H88 197 2.648 2.242 2.844 - 4.31540 4.31540 4.31540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52200.0 - 197 - 1TET C1 1 1.339 2.731 1.638 - 1TET O1 2 1.259 2.822 1.624 - 1TET C2 3 1.300 2.618 1.733 - 1TET C3 4 1.388 2.506 1.747 - 1TET C4 5 1.352 2.396 1.813 - 1TET C5 6 1.232 2.387 1.879 - 1TET C6 7 1.186 2.254 1.937 - 1TET C7 8 1.268 2.185 2.031 - 1TET C8 9 1.230 2.053 2.063 - 1TET C9 10 1.116 1.990 2.006 - 1TET O2 11 1.081 1.860 2.017 - 1TET C10 12 1.173 1.767 2.073 - 1TET C11 13 1.032 2.065 1.925 - 1TET C12 14 1.064 2.191 1.892 - 1TET C13 15 1.390 2.241 2.094 - 1TET C14 16 1.399 2.371 2.144 - 1TET C15 17 1.518 2.418 2.197 - 1TET C16 18 1.635 2.337 2.210 - 1TET C17 19 1.626 2.204 2.167 - 1TET C18 20 1.510 2.161 2.106 - 1TET C19 21 1.750 2.117 2.189 - 1TET N1 22 1.829 2.114 2.065 - 1TET C20 23 1.717 1.974 2.225 - 1TET C21 24 1.150 2.497 1.874 - 1TET C22 25 1.177 2.609 1.798 - 1TET H1 26 1.486 2.509 1.702 - 1TET H2 27 1.425 2.315 1.822 - 1TET H3 28 1.290 1.993 2.130 - 1TET H4 29 1.117 1.673 2.068 - 1TET H5 30 1.196 1.785 2.179 - 1TET H6 31 1.268 1.759 2.021 - 1TET H7 32 0.941 2.017 1.889 - 1TET H8 33 0.999 2.248 1.826 - 1TET H9 34 1.312 2.434 2.127 - 1TET H10 35 1.518 2.518 2.238 - 1TET H11 36 1.724 2.375 2.259 - 1TET H12 37 1.506 2.059 2.069 - 1TET H13 38 1.806 2.160 2.272 - 1TET H14 39 1.782 2.129 1.976 - 1TET H15 40 1.621 1.986 2.278 - 1TET H16 41 1.793 1.923 2.284 - 1TET H17 42 1.704 1.912 2.136 - 1TET H18 43 1.055 2.489 1.926 - 1TET H19 44 1.110 2.694 1.798 - 2TET C23 45 1.959 2.060 2.055 - 2TET O3 46 2.004 2.016 2.157 - 2TET C24 47 2.031 2.051 1.926 - 2TET C25 48 1.990 2.127 1.814 - 2TET C26 49 2.060 2.111 1.698 - 2TET C27 50 2.168 2.024 1.684 - 2TET C28 51 2.253 2.027 1.564 - 2TET C29 52 2.393 2.029 1.564 - 2TET C30 53 2.456 2.033 1.437 - 2TET C31 54 2.382 2.031 1.314 - 2TET O4 55 2.433 2.031 1.188 - 2TET C32 56 2.564 1.978 1.165 - 2TET C33 57 2.246 2.033 1.319 - 2TET C34 58 2.182 2.031 1.442 - 2TET C35 59 2.483 2.014 1.676 - 2TET C36 60 2.587 1.918 1.671 - 2TET C37 61 2.691 1.916 1.765 - 2TET C38 62 2.686 2.001 1.875 - 2TET C39 63 2.583 2.099 1.887 - 2TET C40 64 2.478 2.099 1.789 - 2TET C41 65 2.592 2.203 1.991 - 2TET N2 66 2.465 2.251 2.031 - 2TET C42 67 2.669 2.323 1.933 - 2TET C43 68 2.207 1.950 1.797 - 2TET C44 69 2.143 1.969 1.919 - 2TET H20 70 1.897 2.181 1.828 - 2TET H21 71 2.022 2.172 1.616 - 2TET H22 72 2.564 2.040 1.441 - 2TET H23 73 2.630 2.041 1.225 - 2TET H24 74 2.600 1.993 1.063 - 2TET H25 75 2.571 1.873 1.196 - 2TET H26 76 2.181 2.045 1.232 - 2TET H27 77 2.074 2.033 1.437 - 2TET H28 78 2.593 1.846 1.588 - 2TET H29 79 2.763 1.834 1.765 - 2TET H30 80 2.756 1.991 1.958 - 2TET H31 81 2.399 2.172 1.799 - 2TET H32 82 2.651 2.162 2.072 - 2TET H33 83 2.405 2.288 1.956 - 2TET H34 84 2.685 2.393 2.016 - 2TET H35 85 2.621 2.370 1.847 - 2TET H36 86 2.768 2.290 1.899 - 2TET H37 87 2.288 1.879 1.786 - 2TET H38 88 2.173 1.901 1.998 - 3TET C45 89 2.428 2.273 2.163 - 3TET O5 90 2.505 2.231 2.246 - 3TET C46 91 2.303 2.341 2.200 - 3TET C47 92 2.189 2.334 2.117 - 3TET C48 93 2.073 2.405 2.148 - 3TET C49 94 2.071 2.493 2.263 - 3TET C50 95 1.942 2.563 2.295 - 3TET C51 96 1.890 2.567 2.422 - 3TET C52 97 1.783 2.656 2.456 - 3TET C53 98 1.717 2.727 2.354 - 3TET O6 99 1.618 2.816 2.374 - 3TET C54 100 1.598 2.883 2.499 - 3TET C55 101 1.767 2.721 2.225 - 3TET C56 102 1.884 2.648 2.194 - 3TET C57 103 1.937 2.481 2.538 - 3TET C58 104 1.966 2.540 2.657 - 3TET C59 105 2.007 2.461 2.770 - 3TET C60 106 2.025 2.325 2.753 - 3TET C61 107 2.002 2.263 2.629 - 3TET C62 108 1.951 2.342 2.525 - 3TET C63 109 2.018 2.112 2.626 - 3TET N3 110 2.114 2.068 2.523 - 3TET C64 111 1.893 2.042 2.592 - 3TET C65 112 2.181 2.500 2.342 - 3TET C66 113 2.297 2.426 2.315 - 3TET H39 114 2.195 2.271 2.029 - 3TET H40 115 1.980 2.379 2.098 - 3TET H41 116 1.757 2.663 2.561 - 3TET H42 117 1.518 2.958 2.495 - 3TET H43 118 1.688 2.940 2.525 - 3TET H44 119 1.576 2.816 2.582 - 3TET H45 120 1.721 2.776 2.143 - 3TET H46 121 1.921 2.649 2.092 - 3TET H47 122 1.975 2.647 2.673 - 3TET H48 123 2.027 2.510 2.865 - 3TET H49 124 2.042 2.266 2.842 - 3TET H50 125 1.919 2.296 2.433 - 3TET H51 126 2.059 2.076 2.720 - 3TET H52 127 2.101 2.107 2.430 - 3TET H53 128 1.854 2.073 2.494 - 3TET H54 129 1.811 2.054 2.663 - 3TET H55 130 1.913 1.935 2.585 - 3TET H56 131 2.191 2.562 2.429 - 3TET H57 132 2.383 2.442 2.379 - 4TET C67 133 2.209 1.972 2.545 - 4TET O7 134 2.216 1.914 2.655 - 4TET C68 135 2.295 1.922 2.442 - 4TET C69 136 2.297 1.984 2.313 - 4TET C70 137 2.378 1.935 2.210 - 4TET C71 138 2.462 1.825 2.229 - 4TET C72 139 2.520 1.764 2.110 - 4TET C73 140 2.659 1.727 2.107 - 4TET C74 141 2.698 1.638 2.000 - 4TET C75 142 2.614 1.603 1.900 - 4TET O8 143 2.668 1.520 1.807 - 4TET C76 144 2.583 1.439 1.721 - 4TET C77 145 2.483 1.646 1.901 - 4TET C78 146 2.433 1.720 2.009 - 4TET C79 147 2.753 1.783 2.207 - 4TET C80 148 2.845 1.696 2.267 - 4TET C81 149 2.939 1.744 2.356 - 4TET C82 150 2.928 1.878 2.403 - 4TET C83 151 2.837 1.965 2.354 - 4TET C84 152 2.750 1.919 2.253 - 4TET C85 153 2.840 2.108 2.398 - 4TET N4 154 2.709 2.159 2.441 - 4TET C86 155 2.887 2.191 2.273 - 4TET C87 156 2.472 1.768 2.354 - 4TET C88 157 2.382 1.812 2.456 - 4TET H58 158 2.231 2.070 2.302 - 4TET H59 159 2.377 1.980 2.111 - 4TET H60 160 2.795 1.591 1.988 - 4TET H61 161 2.557 1.346 1.773 - 4TET H62 162 2.629 1.409 1.627 - 4TET H63 163 2.497 1.501 1.693 - 4TET H64 164 2.410 1.621 1.825 - 4TET H65 165 2.329 1.752 2.012 - 4TET H66 166 2.836 1.591 2.245 - 4TET H67 167 3.015 1.678 2.398 - 4TET H68 168 2.995 1.925 2.474 - 4TET H69 169 2.674 1.981 2.207 - 4TET H70 170 2.913 2.114 2.479 - 4TET H71 171 2.631 2.162 2.375 - 4TET H72 172 2.875 2.298 2.292 - 4TET H73 173 2.833 2.158 2.184 - 4TET H74 174 2.994 2.182 2.258 - 4TET H75 175 2.527 1.677 2.370 - 4TET H76 176 2.372 1.757 2.549 - 5CAP C89 177 1.494 2.834 1.490 - 5CAP O9 178 1.471 2.733 1.586 - 5CAP H77 179 1.499 2.930 1.542 - 5CAP H78 180 1.418 2.840 1.410 - 5CAP H79 181 1.593 2.808 1.452 - 6CAP C90 182 2.565 2.404 2.791 - 6CAP C91 183 2.496 2.299 2.707 - 6CAP C92 184 2.359 2.348 2.675 - 6CAP C93 185 2.484 2.167 2.785 - 6CAP O10 186 2.561 2.280 2.577 - 6CAP C94 187 2.685 2.219 2.567 - 6CAP O11 188 2.769 2.228 2.651 - 6CAP H80 189 2.664 2.369 2.821 - 6CAP H81 190 2.500 2.424 2.877 - 6CAP H82 191 2.576 2.499 2.738 - 6CAP H83 192 2.353 2.445 2.626 - 6CAP H84 193 2.298 2.340 2.765 - 6CAP H85 194 2.321 2.284 2.595 - 6CAP H86 195 2.452 2.092 2.712 - 6CAP H87 196 2.585 2.141 2.817 - 6CAP H88 197 2.417 2.172 2.871 - 4.33477 4.33477 4.33477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52600.0 - 197 - 1TET C1 1 1.880 1.935 1.632 - 1TET O1 2 1.871 2.039 1.567 - 1TET C2 3 1.763 1.884 1.709 - 1TET C3 4 1.759 1.756 1.766 - 1TET C4 5 1.638 1.714 1.831 - 1TET C5 6 1.522 1.792 1.836 - 1TET C6 7 1.403 1.751 1.912 - 1TET C7 8 1.351 1.832 2.014 - 1TET C8 9 1.234 1.798 2.076 - 1TET C9 10 1.163 1.677 2.044 - 1TET O2 11 1.057 1.623 2.114 - 1TET C10 12 1.041 1.675 2.251 - 1TET C11 13 1.214 1.602 1.946 - 1TET C12 14 1.334 1.634 1.878 - 1TET C13 15 1.410 1.949 2.064 - 1TET C14 16 1.333 2.072 2.066 - 1TET C15 17 1.401 2.188 2.109 - 1TET C16 18 1.535 2.185 2.152 - 1TET C17 19 1.613 2.072 2.140 - 1TET C18 20 1.545 1.951 2.104 - 1TET C19 21 1.759 2.077 2.177 - 1TET N1 22 1.832 2.134 2.070 - 1TET C20 23 1.825 1.941 2.203 - 1TET C21 24 1.533 1.917 1.780 - 1TET C22 25 1.649 1.965 1.717 - 1TET H1 26 1.845 1.689 1.760 - 1TET H2 27 1.642 1.615 1.875 - 1TET H3 28 1.195 1.858 2.158 - 1TET H4 29 1.135 1.690 2.303 - 1TET H5 30 0.967 1.619 2.307 - 1TET H6 31 1.006 1.778 2.249 - 1TET H7 32 1.172 1.506 1.918 - 1TET H8 33 1.360 1.571 1.794 - 1TET H9 34 1.231 2.076 2.028 - 1TET H10 35 1.349 2.285 2.117 - 1TET H11 36 1.585 2.277 2.182 - 1TET H12 37 1.597 1.856 2.095 - 1TET H13 38 1.780 2.133 2.269 - 1TET H14 39 1.828 2.084 1.982 - 1TET H15 40 1.762 1.887 2.275 - 1TET H16 41 1.921 1.957 2.252 - 1TET H17 42 1.837 1.877 2.114 - 1TET H18 43 1.443 1.977 1.782 - 1TET H19 44 1.642 2.070 1.686 - 2TET C23 45 1.894 2.259 2.076 - 2TET O3 46 1.903 2.325 2.175 - 2TET C24 47 1.970 2.297 1.959 - 2TET C25 48 1.976 2.436 1.919 - 2TET C26 49 2.036 2.474 1.796 - 2TET C27 50 2.087 2.379 1.713 - 2TET C28 51 2.157 2.418 1.583 - 2TET C29 52 2.284 2.367 1.548 - 2TET C30 53 2.333 2.413 1.416 - 2TET C31 54 2.254 2.500 1.331 - 2TET O4 55 2.302 2.535 1.202 - 2TET C32 56 2.386 2.438 1.132 - 2TET C33 57 2.133 2.540 1.380 - 2TET C34 58 2.087 2.504 1.503 - 2TET C35 59 2.368 2.269 1.620 - 2TET C36 60 2.397 2.144 1.555 - 2TET C37 61 2.475 2.047 1.623 - 2TET C38 62 2.523 2.076 1.758 - 2TET C39 63 2.484 2.196 1.823 - 2TET C40 64 2.408 2.292 1.748 - 2TET C41 65 2.531 2.208 1.963 - 2TET N2 66 2.436 2.291 2.033 - 2TET C42 67 2.672 2.277 1.962 - 2TET C43 68 2.087 2.246 1.755 - 2TET C44 69 2.028 2.203 1.873 - 2TET H20 70 1.930 2.513 1.980 - 2TET H21 71 2.042 2.581 1.778 - 2TET H22 72 2.427 2.370 1.381 - 2TET H23 73 2.490 2.452 1.162 - 2TET H24 74 2.369 2.446 1.024 - 2TET H25 75 2.355 2.337 1.160 - 2TET H26 76 2.071 2.604 1.317 - 2TET H27 77 1.993 2.550 1.532 - 2TET H28 78 2.370 2.129 1.452 - 2TET H29 79 2.505 1.952 1.579 - 2TET H30 80 2.587 2.002 1.805 - 2TET H31 81 2.385 2.388 1.794 - 2TET H32 82 2.541 2.110 2.012 - 2TET H33 83 2.387 2.356 1.971 - 2TET H34 84 2.702 2.290 2.067 - 2TET H35 85 2.672 2.377 1.918 - 2TET H36 86 2.737 2.207 1.909 - 2TET H37 87 2.136 2.167 1.699 - 2TET H38 88 2.038 2.095 1.890 - 3TET C45 89 2.421 2.302 2.168 - 3TET O5 90 2.489 2.235 2.242 - 3TET C46 91 2.334 2.407 2.220 - 3TET C47 92 2.240 2.466 2.139 - 3TET C48 93 2.168 2.575 2.190 - 3TET C49 94 2.188 2.630 2.316 - 3TET C50 95 2.121 2.754 2.368 - 3TET C51 96 2.066 2.765 2.497 - 3TET C52 97 2.011 2.892 2.540 - 3TET C53 98 2.021 3.003 2.460 - 3TET O6 99 1.990 3.126 2.512 - 3TET C54 100 2.051 3.243 2.453 - 3TET C55 101 2.074 2.991 2.331 - 3TET C56 102 2.108 2.864 2.282 - 3TET C57 103 2.043 2.653 2.589 - 3TET C58 104 2.073 2.662 2.729 - 3TET C59 105 2.035 2.561 2.816 - 3TET C60 106 1.984 2.442 2.771 - 3TET C61 107 1.953 2.424 2.635 - 3TET C62 108 1.984 2.535 2.543 - 3TET C63 109 1.892 2.292 2.585 - 3TET N3 110 1.973 2.224 2.488 - 3TET C64 111 1.755 2.304 2.527 - 3TET C65 112 2.286 2.565 2.397 - 3TET C66 113 2.360 2.454 2.348 - 3TET H39 114 2.208 2.442 2.038 - 3TET H40 115 2.105 2.627 2.120 - 3TET H41 116 1.974 2.901 2.641 - 3TET H42 117 2.160 3.234 2.444 - 3TET H43 118 2.032 3.337 2.507 - 3TET H44 119 2.024 3.248 2.348 - 3TET H45 120 2.081 3.073 2.261 - 3TET H46 121 2.128 2.851 2.176 - 3TET H47 122 2.123 2.751 2.768 - 3TET H48 123 2.053 2.569 2.922 - 3TET H49 124 1.968 2.362 2.841 - 3TET H50 125 1.950 2.524 2.441 - 3TET H51 126 1.876 2.223 2.669 - 3TET H52 127 1.971 2.254 2.391 - 3TET H53 128 1.699 2.377 2.586 - 3TET H54 129 1.708 2.205 2.532 - 3TET H55 130 1.761 2.340 2.424 - 3TET H56 131 2.312 2.593 2.499 - 3TET H57 132 2.432 2.410 2.416 - 4TET C67 133 2.056 2.123 2.513 - 4TET O7 134 2.057 2.073 2.622 - 4TET C68 135 2.130 2.065 2.403 - 4TET C69 136 2.152 2.126 2.276 - 4TET C70 137 2.202 2.042 2.171 - 4TET C71 138 2.243 1.910 2.192 - 4TET C72 139 2.304 1.839 2.078 - 4TET C73 140 2.425 1.771 2.079 - 4TET C74 141 2.470 1.705 1.966 - 4TET C75 142 2.401 1.711 1.848 - 4TET O8 143 2.439 1.643 1.733 - 4TET C76 144 2.568 1.579 1.723 - 4TET C77 145 2.274 1.777 1.843 - 4TET C78 146 2.230 1.844 1.958 - 4TET C79 147 2.508 1.769 2.197 - 4TET C80 148 2.553 1.645 2.243 - 4TET C81 149 2.657 1.645 2.341 - 4TET C82 150 2.712 1.766 2.382 - 4TET C83 151 2.668 1.890 2.339 - 4TET C84 152 2.571 1.891 2.243 - 4TET C85 153 2.725 2.014 2.402 - 4TET N4 154 2.622 2.103 2.449 - 4TET C86 155 2.808 2.094 2.303 - 4TET C87 156 2.238 1.853 2.319 - 4TET C88 157 2.179 1.931 2.423 - 4TET H58 158 2.124 2.228 2.247 - 4TET H59 159 2.216 2.084 2.072 - 4TET H60 160 2.575 1.678 1.970 - 4TET H61 161 2.573 1.540 1.621 - 4TET H62 162 2.572 1.497 1.796 - 4TET H63 163 2.640 1.659 1.735 - 4TET H64 164 2.220 1.767 1.750 - 4TET H65 165 2.136 1.896 1.961 - 4TET H66 166 2.522 1.554 2.193 - 4TET H67 167 2.697 1.559 2.394 - 4TET H68 168 2.783 1.770 2.463 - 4TET H69 169 2.543 1.987 2.201 - 4TET H70 170 2.791 1.983 2.484 - 4TET H71 171 2.559 2.152 2.385 - 4TET H72 172 2.747 2.139 2.224 - 4TET H73 173 2.886 2.036 2.253 - 4TET H74 174 2.865 2.168 2.360 - 4TET H75 175 2.274 1.753 2.341 - 4TET H76 176 2.165 1.878 2.517 - 5CAP C89 177 2.095 1.907 1.540 - 5CAP O9 178 1.992 1.862 1.628 - 5CAP H77 179 2.143 1.994 1.583 - 5CAP H78 180 2.052 1.935 1.442 - 5CAP H79 181 2.169 1.827 1.527 - 6CAP C90 182 2.313 2.317 2.701 - 6CAP C91 183 2.415 2.209 2.727 - 6CAP C92 184 2.355 2.078 2.771 - 6CAP C93 185 2.514 2.263 2.839 - 6CAP O10 186 2.485 2.200 2.600 - 6CAP C94 187 2.581 2.109 2.578 - 6CAP O11 188 2.643 2.049 2.670 - 6CAP H80 189 2.227 2.284 2.643 - 6CAP H81 190 2.348 2.403 2.645 - 6CAP H82 191 2.276 2.352 2.799 - 6CAP H83 192 2.425 2.022 2.835 - 6CAP H84 193 2.324 2.018 2.686 - 6CAP H85 194 2.273 2.091 2.842 - 6CAP H86 195 2.462 2.280 2.934 - 6CAP H87 196 2.590 2.187 2.860 - 6CAP H88 197 2.561 2.358 2.807 - 4.32310 4.32310 4.32310 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 55400.0 - 197 - 1TET C1 1 1.490 2.871 1.940 - 1TET O1 2 1.413 2.971 1.932 - 1TET C2 3 1.435 2.733 1.920 - 1TET C3 4 1.517 2.618 1.918 - 1TET C4 5 1.466 2.485 1.899 - 1TET C5 6 1.326 2.467 1.894 - 1TET C6 7 1.269 2.337 1.878 - 1TET C7 8 1.296 2.229 1.971 - 1TET C8 9 1.229 2.109 1.955 - 1TET C9 10 1.133 2.097 1.857 - 1TET O2 11 1.063 1.979 1.849 - 1TET C10 12 1.019 1.925 1.721 - 1TET C11 13 1.113 2.196 1.759 - 1TET C12 14 1.176 2.318 1.770 - 1TET C13 15 1.388 2.248 2.084 - 1TET C14 16 1.379 2.360 2.169 - 1TET C15 17 1.466 2.381 2.276 - 1TET C16 18 1.573 2.289 2.296 - 1TET C17 19 1.587 2.178 2.215 - 1TET C18 20 1.498 2.159 2.107 - 1TET C19 21 1.709 2.077 2.237 - 1TET N1 22 1.792 2.068 2.112 - 1TET C20 23 1.658 1.932 2.264 - 1TET C21 24 1.244 2.582 1.898 - 1TET C22 25 1.299 2.714 1.911 - 1TET H1 26 1.625 2.629 1.922 - 1TET H2 27 1.525 2.394 1.899 - 1TET H3 28 1.243 2.027 2.024 - 1TET H4 29 0.927 1.977 1.691 - 1TET H5 30 0.993 1.820 1.730 - 1TET H6 31 1.096 1.939 1.644 - 1TET H7 32 1.045 2.182 1.676 - 1TET H8 33 1.157 2.393 1.693 - 1TET H9 34 1.299 2.432 2.156 - 1TET H10 35 1.445 2.461 2.346 - 1TET H11 36 1.648 2.313 2.371 - 1TET H12 37 1.510 2.073 2.042 - 1TET H13 38 1.771 2.109 2.320 - 1TET H14 39 1.746 2.071 2.021 - 1TET H15 40 1.739 1.871 2.307 - 1TET H16 41 1.626 1.895 2.167 - 1TET H17 42 1.565 1.935 2.321 - 1TET H18 43 1.137 2.567 1.885 - 1TET H19 44 1.239 2.803 1.925 - 2TET C23 45 1.923 2.024 2.110 - 2TET O3 46 1.971 1.965 2.206 - 2TET C24 47 1.981 2.015 1.975 - 2TET C25 48 1.928 2.098 1.875 - 2TET C26 49 1.971 2.100 1.743 - 2TET C27 50 2.083 2.020 1.712 - 2TET C28 51 2.140 2.021 1.575 - 2TET C29 52 2.277 1.992 1.536 - 2TET C30 53 2.317 2.000 1.401 - 2TET C31 54 2.223 2.041 1.296 - 2TET O4 55 2.256 2.058 1.161 - 2TET C32 56 2.387 2.098 1.130 - 2TET C33 57 2.090 2.057 1.333 - 2TET C34 58 2.055 2.051 1.466 - 2TET C35 59 2.391 1.958 1.622 - 2TET C36 60 2.461 1.838 1.616 - 2TET C37 61 2.567 1.823 1.710 - 2TET C38 62 2.596 1.919 1.806 - 2TET C39 63 2.518 2.039 1.813 - 2TET C40 64 2.417 2.056 1.718 - 2TET C41 65 2.550 2.143 1.916 - 2TET N2 66 2.425 2.180 1.984 - 2TET C42 67 2.618 2.266 1.853 - 2TET C43 68 2.134 1.932 1.809 - 2TET C44 69 2.085 1.930 1.935 - 2TET H20 70 1.862 2.178 1.905 - 2TET H21 71 1.924 2.166 1.672 - 2TET H22 72 2.421 1.978 1.379 - 2TET H23 73 2.436 2.154 1.210 - 2TET H24 74 2.394 2.154 1.036 - 2TET H25 75 2.447 2.009 1.108 - 2TET H26 76 2.017 2.085 1.258 - 2TET H27 77 1.948 2.063 1.486 - 2TET H28 78 2.437 1.757 1.548 - 2TET H29 79 2.623 1.731 1.693 - 2TET H30 80 2.689 1.911 1.861 - 2TET H31 81 2.359 2.148 1.710 - 2TET H32 82 2.619 2.093 1.985 - 2TET H33 83 2.341 2.170 1.929 - 2TET H34 84 2.658 2.335 1.927 - 2TET H35 85 2.543 2.319 1.795 - 2TET H36 86 2.694 2.242 1.777 - 2TET H37 87 2.206 1.858 1.776 - 2TET H38 88 2.126 1.863 2.009 - 3TET C45 89 2.429 2.235 2.111 - 3TET O5 90 2.528 2.240 2.179 - 3TET C46 91 2.298 2.281 2.168 - 3TET C47 92 2.181 2.265 2.091 - 3TET C48 93 2.057 2.314 2.141 - 3TET C49 94 2.048 2.380 2.265 - 3TET C50 95 1.919 2.451 2.301 - 3TET C51 96 1.875 2.464 2.435 - 3TET C52 97 1.764 2.544 2.464 - 3TET C53 98 1.684 2.609 2.364 - 3TET O6 99 1.584 2.690 2.413 - 3TET C54 100 1.501 2.766 2.318 - 3TET C55 101 1.728 2.593 2.231 - 3TET C56 102 1.839 2.510 2.198 - 3TET C57 103 1.937 2.396 2.541 - 3TET C58 104 1.968 2.467 2.658 - 3TET C59 105 2.024 2.409 2.769 - 3TET C60 106 2.045 2.271 2.767 - 3TET C61 107 2.021 2.192 2.656 - 3TET C62 108 1.966 2.252 2.540 - 3TET C63 109 2.054 2.046 2.656 - 3TET N3 110 2.155 2.014 2.547 - 3TET C64 111 1.928 1.954 2.625 - 3TET C65 112 2.167 2.393 2.340 - 3TET C66 113 2.294 2.352 2.292 - 3TET H39 114 2.182 2.230 1.988 - 3TET H40 115 1.977 2.297 2.069 - 3TET H41 116 1.733 2.552 2.568 - 3TET H42 117 1.559 2.833 2.253 - 3TET H43 118 1.424 2.827 2.367 - 3TET H44 119 1.440 2.697 2.259 - 3TET H45 120 1.678 2.641 2.148 - 3TET H46 121 1.870 2.508 2.095 - 3TET H47 122 1.952 2.574 2.661 - 3TET H48 123 2.055 2.471 2.853 - 3TET H49 124 2.100 2.230 2.851 - 3TET H50 125 1.937 2.190 2.457 - 3TET H51 126 2.096 2.016 2.751 - 3TET H52 127 2.119 1.995 2.453 - 3TET H53 128 1.964 1.850 2.624 - 3TET H54 129 1.897 1.966 2.520 - 3TET H55 130 1.846 1.970 2.697 - 3TET H56 131 2.165 2.441 2.437 - 3TET H57 132 2.385 2.369 2.350 - 4TET C67 133 2.288 1.989 2.576 - 4TET O7 134 2.329 1.984 2.693 - 4TET C68 135 2.371 1.934 2.467 - 4TET C69 136 2.333 1.961 2.331 - 4TET C70 137 2.407 1.899 2.226 - 4TET C71 138 2.519 1.821 2.249 - 4TET C72 139 2.583 1.747 2.139 - 4TET C73 140 2.722 1.743 2.120 - 4TET C74 141 2.774 1.654 2.025 - 4TET C75 142 2.689 1.579 1.946 - 4TET O8 143 2.746 1.498 1.850 - 4TET C76 144 2.680 1.379 1.813 - 4TET C77 145 2.546 1.592 1.956 - 4TET C78 146 2.495 1.668 2.058 - 4TET C79 147 2.815 1.830 2.202 - 4TET C80 148 2.928 1.771 2.253 - 4TET C81 149 3.023 1.842 2.327 - 4TET C82 150 3.003 1.982 2.351 - 4TET C83 151 2.890 2.044 2.308 - 4TET C84 152 2.798 1.967 2.231 - 4TET C85 153 2.866 2.190 2.340 - 4TET N4 154 2.737 2.197 2.400 - 4TET C86 155 2.863 2.281 2.212 - 4TET C87 156 2.558 1.799 2.384 - 4TET C88 157 2.490 1.857 2.491 - 4TET H58 158 2.245 2.020 2.308 - 4TET H59 159 2.387 1.919 2.121 - 4TET H60 160 2.880 1.635 2.008 - 4TET H61 161 2.661 1.319 1.903 - 4TET H62 162 2.740 1.321 1.744 - 4TET H63 163 2.589 1.402 1.756 - 4TET H64 164 2.478 1.535 1.894 - 4TET H65 165 2.388 1.673 2.074 - 4TET H66 166 2.941 1.664 2.234 - 4TET H67 167 3.110 1.794 2.372 - 4TET H68 168 3.068 2.026 2.426 - 4TET H69 169 2.713 2.018 2.185 - 4TET H70 170 2.945 2.228 2.405 - 4TET H71 171 2.654 2.173 2.344 - 4TET H72 172 2.777 2.254 2.150 - 4TET H73 173 2.958 2.258 2.161 - 4TET H74 174 2.856 2.384 2.244 - 4TET H75 175 2.637 1.728 2.407 - 4TET H76 176 2.512 1.833 2.595 - 5CAP C89 177 1.671 3.011 1.998 - 5CAP O9 178 1.622 2.881 1.975 - 5CAP H77 179 1.648 3.080 1.918 - 5CAP H78 180 1.780 3.011 2.005 - 5CAP H79 181 1.629 3.052 2.091 - 6CAP C90 182 2.593 2.466 2.704 - 6CAP C91 183 2.532 2.337 2.668 - 6CAP C92 184 2.380 2.364 2.655 - 6CAP C93 185 2.562 2.225 2.774 - 6CAP O10 186 2.574 2.283 2.541 - 6CAP C94 187 2.707 2.256 2.520 - 6CAP O11 188 2.802 2.263 2.595 - 6CAP H80 189 2.536 2.516 2.783 - 6CAP H81 190 2.610 2.539 2.623 - 6CAP H82 191 2.692 2.443 2.741 - 6CAP H83 192 2.337 2.275 2.608 - 6CAP H84 193 2.364 2.450 2.588 - 6CAP H85 194 2.332 2.380 2.751 - 6CAP H86 195 2.485 2.221 2.852 - 6CAP H87 196 2.558 2.130 2.718 - 6CAP H88 197 2.658 2.225 2.825 - 4.33387 4.33387 4.33387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 55600.0 - 197 - 1TET C1 1 2.049 2.422 1.618 - 1TET O1 2 2.148 2.442 1.689 - 1TET C2 3 1.917 2.475 1.654 - 1TET C3 4 1.801 2.460 1.576 - 1TET C4 5 1.675 2.509 1.614 - 1TET C5 6 1.660 2.581 1.733 - 1TET C6 7 1.538 2.648 1.768 - 1TET C7 8 1.498 2.675 1.900 - 1TET C8 9 1.384 2.756 1.924 - 1TET C9 10 1.309 2.813 1.816 - 1TET O2 11 1.197 2.890 1.837 - 1TET C10 12 1.119 2.857 1.956 - 1TET C11 13 1.354 2.792 1.688 - 1TET C12 14 1.463 2.709 1.666 - 1TET C13 15 1.555 2.605 2.020 - 1TET C14 16 1.596 2.668 2.145 - 1TET C15 17 1.640 2.587 2.254 - 1TET C16 18 1.648 2.450 2.241 - 1TET C17 19 1.605 2.385 2.121 - 1TET C18 20 1.562 2.467 2.009 - 1TET C19 21 1.599 2.232 2.112 - 1TET N1 22 1.669 2.191 1.990 - 1TET C20 23 1.447 2.191 2.122 - 1TET C21 24 1.778 2.603 1.808 - 1TET C22 25 1.905 2.548 1.775 - 1TET H1 26 1.813 2.424 1.475 - 1TET H2 27 1.589 2.497 1.550 - 1TET H3 28 1.355 2.781 2.025 - 1TET H4 29 1.018 2.898 1.953 - 1TET H5 30 1.161 2.881 2.054 - 1TET H6 31 1.107 2.748 1.963 - 1TET H7 32 1.297 2.828 1.602 - 1TET H8 33 1.492 2.693 1.563 - 1TET H9 34 1.589 2.775 2.162 - 1TET H10 35 1.656 2.640 2.348 - 1TET H11 36 1.679 2.400 2.333 - 1TET H12 37 1.528 2.416 1.919 - 1TET H13 38 1.654 2.193 2.198 - 1TET H14 39 1.664 2.247 1.904 - 1TET H15 40 1.432 2.083 2.119 - 1TET H16 41 1.398 2.238 2.037 - 1TET H17 42 1.400 2.220 2.217 - 1TET H18 43 1.791 2.667 1.894 - 1TET H19 44 1.994 2.571 1.834 - 2TET C23 45 1.722 2.067 1.986 - 2TET O3 46 1.702 1.988 2.076 - 2TET C24 47 1.793 2.019 1.867 - 2TET C25 48 1.823 2.105 1.760 - 2TET C26 49 1.898 2.064 1.652 - 2TET C27 50 1.952 1.937 1.646 - 2TET C28 51 2.040 1.907 1.532 - 2TET C29 52 2.168 1.855 1.554 - 2TET C30 53 2.240 1.810 1.445 - 2TET C31 54 2.191 1.815 1.312 - 2TET O4 55 2.272 1.767 1.213 - 2TET C32 56 2.225 1.762 1.079 - 2TET C33 57 2.062 1.864 1.297 - 2TET C34 58 1.985 1.906 1.407 - 2TET C35 59 2.240 1.844 1.683 - 2TET C36 60 2.325 1.738 1.708 - 2TET C37 61 2.415 1.748 1.814 - 2TET C38 62 2.412 1.853 1.904 - 2TET C39 63 2.328 1.969 1.881 - 2TET C40 64 2.246 1.960 1.770 - 2TET C41 65 2.337 2.083 1.981 - 2TET N2 66 2.245 2.057 2.086 - 2TET C42 67 2.321 2.218 1.903 - 2TET C43 68 1.920 1.845 1.743 - 2TET C44 69 1.843 1.885 1.849 - 2TET H20 70 1.787 2.208 1.756 - 2TET H21 71 1.920 2.134 1.572 - 2TET H22 72 2.340 1.769 1.459 - 2TET H23 73 2.289 1.693 1.022 - 2TET H24 74 2.217 1.860 1.032 - 2TET H25 75 2.125 1.720 1.074 - 2TET H26 76 2.014 1.873 1.201 - 2TET H27 77 1.880 1.931 1.407 - 2TET H28 78 2.319 1.649 1.648 - 2TET H29 79 2.475 1.660 1.834 - 2TET H30 80 2.483 1.855 1.987 - 2TET H31 81 2.178 2.040 1.741 - 2TET H32 82 2.442 2.089 2.011 - 2TET H33 83 2.165 1.995 2.070 - 2TET H34 84 2.375 2.212 1.808 - 2TET H35 85 2.345 2.302 1.968 - 2TET H36 86 2.218 2.240 1.875 - 2TET H37 87 1.959 1.744 1.733 - 2TET H38 88 1.835 1.810 1.928 - 3TET C45 89 2.253 2.112 2.209 - 3TET O5 90 2.350 2.185 2.239 - 3TET C46 91 2.130 2.113 2.299 - 3TET C47 92 2.010 2.059 2.256 - 3TET C48 93 1.897 2.054 2.340 - 3TET C49 94 1.908 2.111 2.468 - 3TET C50 95 1.789 2.107 2.561 - 3TET C51 96 1.796 2.081 2.699 - 3TET C52 97 1.679 2.087 2.781 - 3TET C53 98 1.555 2.111 2.725 - 3TET O6 99 1.454 2.121 2.818 - 3TET C54 100 1.326 2.095 2.764 - 3TET C55 101 1.554 2.136 2.579 - 3TET C56 102 1.667 2.134 2.497 - 3TET C57 103 1.919 2.047 2.776 - 3TET C58 104 1.956 2.121 2.890 - 3TET C59 105 2.072 2.092 2.958 - 3TET C60 106 2.162 1.997 2.908 - 3TET C61 107 2.121 1.914 2.805 - 3TET C62 108 2.003 1.942 2.737 - 3TET C63 109 2.197 1.788 2.770 - 3TET N3 110 2.275 1.804 2.653 - 3TET C64 111 2.102 1.665 2.771 - 3TET C65 112 2.030 2.169 2.507 - 3TET C66 113 2.141 2.171 2.419 - 3TET H39 114 2.005 2.008 2.159 - 3TET H40 115 1.806 2.004 2.310 - 3TET H41 116 1.684 2.064 2.887 - 3TET H42 117 1.262 2.037 2.832 - 3TET H43 118 1.334 2.041 2.669 - 3TET H44 119 1.273 2.187 2.736 - 3TET H45 120 1.461 2.154 2.528 - 3TET H46 121 1.658 2.150 2.390 - 3TET H47 122 1.887 2.197 2.925 - 3TET H48 123 2.100 2.149 3.046 - 3TET H49 124 2.252 1.973 2.965 - 3TET H50 125 1.973 1.886 2.649 - 3TET H51 126 2.269 1.774 2.851 - 3TET H52 127 2.260 1.893 2.607 - 3TET H53 128 2.171 1.583 2.794 - 3TET H54 129 2.046 1.664 2.677 - 3TET H55 130 2.035 1.676 2.856 - 3TET H56 131 2.033 2.211 2.607 - 3TET H57 132 2.237 2.210 2.453 - 4TET C67 133 2.380 1.721 2.612 - 4TET O7 134 2.405 1.626 2.681 - 4TET C68 135 2.461 1.747 2.491 - 4TET C69 136 2.450 1.866 2.417 - 4TET C70 137 2.526 1.888 2.300 - 4TET C71 138 2.623 1.799 2.253 - 4TET C72 139 2.710 1.824 2.136 - 4TET C73 140 2.789 1.937 2.119 - 4TET C74 141 2.880 1.938 2.014 - 4TET C75 142 2.892 1.835 1.917 - 4TET O8 143 2.986 1.853 1.819 - 4TET C76 144 2.989 1.757 1.706 - 4TET C77 145 2.801 1.723 1.929 - 4TET C78 146 2.723 1.719 2.046 - 4TET C79 147 2.788 2.044 2.221 - 4TET C80 148 2.823 2.011 2.355 - 4TET C81 149 2.805 2.107 2.460 - 4TET C82 150 2.765 2.233 2.420 - 4TET C83 151 2.721 2.262 2.288 - 4TET C84 152 2.740 2.172 2.189 - 4TET C85 153 2.654 2.402 2.275 - 4TET N4 154 2.528 2.388 2.351 - 4TET C86 155 2.615 2.453 2.135 - 4TET C87 156 2.626 1.678 2.323 - 4TET C88 157 2.545 1.653 2.436 - 4TET H58 158 2.383 1.948 2.441 - 4TET H59 159 2.522 1.990 2.262 - 4TET H60 160 2.948 2.022 2.005 - 4TET H61 161 3.078 1.771 1.644 - 4TET H62 162 2.895 1.770 1.653 - 4TET H63 163 3.004 1.656 1.743 - 4TET H64 164 2.806 1.642 1.858 - 4TET H65 165 2.658 1.633 2.058 - 4TET H66 166 2.847 1.907 2.379 - 4TET H67 167 2.814 2.093 2.568 - 4TET H68 168 2.744 2.309 2.494 - 4TET H69 169 2.708 2.201 2.090 - 4TET H70 170 2.722 2.469 2.328 - 4TET H71 171 2.469 2.308 2.326 - 4TET H72 172 2.550 2.540 2.152 - 4TET H73 173 2.565 2.378 2.073 - 4TET H74 174 2.711 2.487 2.096 - 4TET H75 175 2.692 1.603 2.282 - 4TET H76 176 2.560 1.553 2.475 - 5CAP C89 177 2.160 2.260 1.491 - 5CAP O9 178 2.047 2.341 1.512 - 5CAP H77 179 2.250 2.320 1.473 - 5CAP H78 180 2.152 2.202 1.399 - 5CAP H79 181 2.181 2.187 1.569 - 6CAP C90 182 2.551 2.817 2.497 - 6CAP C91 183 2.444 2.703 2.491 - 6CAP C92 184 2.337 2.743 2.392 - 6CAP C93 185 2.390 2.679 2.632 - 6CAP O10 186 2.525 2.592 2.451 - 6CAP C94 187 2.461 2.482 2.423 - 6CAP O11 188 2.342 2.454 2.453 - 6CAP H80 189 2.632 2.810 2.572 - 6CAP H81 190 2.500 2.912 2.515 - 6CAP H82 191 2.598 2.824 2.398 - 6CAP H83 192 2.299 2.845 2.400 - 6CAP H84 193 2.255 2.670 2.396 - 6CAP H85 194 2.384 2.743 2.293 - 6CAP H86 195 2.295 2.623 2.628 - 6CAP H87 196 2.460 2.626 2.697 - 6CAP H88 197 2.362 2.771 2.685 - 4.31993 4.31993 4.31993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 55800.0 - 197 - 1TET C1 1 1.569 2.898 1.984 - 1TET O1 2 1.491 2.998 1.974 - 1TET C2 3 1.514 2.763 1.957 - 1TET C3 4 1.595 2.650 1.960 - 1TET C4 5 1.546 2.527 1.924 - 1TET C5 6 1.408 2.503 1.890 - 1TET C6 7 1.357 2.367 1.852 - 1TET C7 8 1.383 2.252 1.929 - 1TET C8 9 1.325 2.128 1.885 - 1TET C9 10 1.238 2.123 1.778 - 1TET O2 11 1.162 2.016 1.740 - 1TET C10 12 1.199 1.883 1.785 - 1TET C11 13 1.222 2.241 1.700 - 1TET C12 14 1.284 2.359 1.737 - 1TET C13 15 1.457 2.251 2.058 - 1TET C14 16 1.441 2.358 2.151 - 1TET C15 17 1.518 2.366 2.267 - 1TET C16 18 1.618 2.271 2.285 - 1TET C17 19 1.631 2.158 2.199 - 1TET C18 20 1.549 2.152 2.088 - 1TET C19 21 1.724 2.048 2.225 - 1TET N1 22 1.812 2.037 2.112 - 1TET C20 23 1.665 1.909 2.249 - 1TET C21 24 1.329 2.617 1.878 - 1TET C22 25 1.381 2.742 1.915 - 1TET H1 26 1.699 2.652 1.994 - 1TET H2 27 1.616 2.445 1.928 - 1TET H3 28 1.339 2.038 1.943 - 1TET H4 29 1.190 1.875 1.893 - 1TET H5 30 1.306 1.872 1.765 - 1TET H6 31 1.148 1.802 1.733 - 1TET H7 32 1.153 2.243 1.618 - 1TET H8 33 1.270 2.443 1.669 - 1TET H9 34 1.368 2.435 2.132 - 1TET H10 35 1.515 2.440 2.347 - 1TET H11 36 1.686 2.276 2.370 - 1TET H12 37 1.554 2.070 2.017 - 1TET H13 38 1.782 2.076 2.313 - 1TET H14 39 1.765 2.052 2.023 - 1TET H15 40 1.582 1.911 2.320 - 1TET H16 41 1.739 1.843 2.294 - 1TET H17 42 1.627 1.874 2.152 - 1TET H18 43 1.225 2.609 1.848 - 1TET H19 44 1.304 2.819 1.908 - 2TET C23 45 1.941 1.997 2.110 - 2TET O3 46 1.999 1.959 2.211 - 2TET C24 47 1.994 1.975 1.974 - 2TET C25 48 1.940 2.049 1.866 - 2TET C26 49 1.992 2.032 1.736 - 2TET C27 50 2.109 1.954 1.714 - 2TET C28 51 2.157 1.936 1.575 - 2TET C29 52 2.295 1.943 1.547 - 2TET C30 53 2.337 1.932 1.414 - 2TET C31 54 2.245 1.920 1.305 - 2TET O4 55 2.286 1.922 1.175 - 2TET C32 56 2.216 1.838 1.080 - 2TET C33 57 2.112 1.917 1.332 - 2TET C34 58 2.067 1.926 1.464 - 2TET C35 59 2.401 1.963 1.648 - 2TET C36 60 2.513 1.875 1.657 - 2TET C37 61 2.611 1.906 1.754 - 2TET C38 62 2.604 2.021 1.837 - 2TET C39 63 2.501 2.116 1.812 - 2TET C40 64 2.400 2.080 1.718 - 2TET C41 65 2.503 2.253 1.884 - 2TET N2 66 2.379 2.259 1.968 - 2TET C42 67 2.500 2.369 1.789 - 2TET C43 68 2.159 1.878 1.823 - 2TET C44 69 2.101 1.892 1.952 - 2TET H20 70 1.867 2.130 1.878 - 2TET H21 71 1.954 2.093 1.655 - 2TET H22 72 2.444 1.925 1.396 - 2TET H23 73 2.162 1.757 1.129 - 2TET H24 74 2.291 1.797 1.011 - 2TET H25 75 2.138 1.895 1.029 - 2TET H26 76 2.034 1.915 1.256 - 2TET H27 77 1.960 1.934 1.482 - 2TET H28 78 2.517 1.779 1.607 - 2TET H29 79 2.697 1.839 1.762 - 2TET H30 80 2.690 2.042 1.901 - 2TET H31 81 2.323 2.155 1.707 - 2TET H32 82 2.590 2.264 1.948 - 2TET H33 83 2.287 2.273 1.925 - 2TET H34 84 2.411 2.369 1.726 - 2TET H35 85 2.581 2.357 1.716 - 2TET H36 86 2.521 2.463 1.842 - 2TET H37 87 2.245 1.813 1.813 - 2TET H38 88 2.144 1.847 2.041 - 3TET C45 89 2.381 2.274 2.107 - 3TET O5 90 2.481 2.256 2.172 - 3TET C46 91 2.258 2.304 2.181 - 3TET C47 92 2.126 2.288 2.125 - 3TET C48 93 2.011 2.339 2.182 - 3TET C49 94 2.022 2.400 2.306 - 3TET C50 95 1.900 2.464 2.358 - 3TET C51 96 1.857 2.466 2.494 - 3TET C52 97 1.752 2.544 2.528 - 3TET C53 98 1.686 2.625 2.435 - 3TET O6 99 1.587 2.699 2.490 - 3TET C54 100 1.524 2.798 2.407 - 3TET C55 101 1.724 2.618 2.304 - 3TET C56 102 1.830 2.535 2.261 - 3TET C57 103 1.911 2.375 2.595 - 3TET C58 104 1.943 2.426 2.726 - 3TET C59 105 1.991 2.337 2.822 - 3TET C60 106 2.012 2.202 2.791 - 3TET C61 107 1.980 2.151 2.666 - 3TET C62 108 1.933 2.239 2.567 - 3TET C63 109 2.005 2.008 2.630 - 3TET N3 110 2.103 1.999 2.521 - 3TET C64 111 1.876 1.940 2.587 - 3TET C65 112 2.145 2.420 2.365 - 3TET C66 113 2.260 2.374 2.302 - 3TET H39 114 2.104 2.247 2.027 - 3TET H40 115 1.914 2.326 2.136 - 3TET H41 116 1.717 2.544 2.631 - 3TET H42 117 1.433 2.832 2.456 - 3TET H43 118 1.488 2.765 2.310 - 3TET H44 119 1.589 2.883 2.384 - 3TET H45 120 1.671 2.675 2.228 - 3TET H46 121 1.862 2.543 2.157 - 3TET H47 122 1.920 2.530 2.747 - 3TET H48 123 2.002 2.382 2.920 - 3TET H49 124 2.056 2.142 2.869 - 3TET H50 125 1.910 2.203 2.467 - 3TET H51 126 2.040 1.958 2.720 - 3TET H52 127 2.079 2.001 2.422 - 3TET H53 128 1.901 1.835 2.571 - 3TET H54 129 1.843 1.977 2.489 - 3TET H55 130 1.793 1.948 2.658 - 3TET H56 131 2.151 2.480 2.455 - 3TET H57 132 2.361 2.394 2.340 - 4TET C67 133 2.238 1.954 2.542 - 4TET O7 134 2.279 1.945 2.655 - 4TET C68 135 2.326 1.920 2.432 - 4TET C69 136 2.296 1.957 2.300 - 4TET C70 137 2.372 1.915 2.193 - 4TET C71 138 2.483 1.827 2.217 - 4TET C72 139 2.562 1.772 2.112 - 4TET C73 140 2.704 1.785 2.098 - 4TET C74 141 2.771 1.699 2.010 - 4TET C75 142 2.701 1.607 1.927 - 4TET O8 143 2.778 1.537 1.841 - 4TET C76 144 2.716 1.440 1.757 - 4TET C77 145 2.560 1.596 1.944 - 4TET C78 146 2.494 1.679 2.034 - 4TET C79 147 2.789 1.873 2.181 - 4TET C80 148 2.894 1.805 2.244 - 4TET C81 149 2.989 1.882 2.316 - 4TET C82 150 2.968 2.023 2.335 - 4TET C83 151 2.851 2.086 2.284 - 4TET C84 152 2.759 2.004 2.210 - 4TET C85 153 2.819 2.228 2.312 - 4TET N4 154 2.688 2.245 2.375 - 4TET C86 155 2.821 2.311 2.186 - 4TET C87 156 2.507 1.784 2.350 - 4TET C88 157 2.432 1.835 2.459 - 4TET H58 158 2.220 2.033 2.287 - 4TET H59 159 2.351 1.962 2.097 - 4TET H60 160 2.879 1.699 2.002 - 4TET H61 161 2.665 1.487 1.672 - 4TET H62 162 2.647 1.378 1.814 - 4TET H63 163 2.784 1.368 1.709 - 4TET H64 164 2.509 1.513 1.894 - 4TET H65 165 2.391 1.665 2.067 - 4TET H66 166 2.928 1.702 2.233 - 4TET H67 167 3.079 1.833 2.349 - 4TET H68 168 3.047 2.084 2.378 - 4TET H69 169 2.672 2.057 2.175 - 4TET H70 170 2.893 2.268 2.383 - 4TET H71 171 2.605 2.234 2.316 - 4TET H72 172 2.753 2.270 2.112 - 4TET H73 173 2.925 2.311 2.150 - 4TET H74 174 2.792 2.414 2.207 - 4TET H75 175 2.590 1.715 2.369 - 4TET H76 176 2.458 1.803 2.559 - 5CAP C89 177 1.748 3.038 2.032 - 5CAP O9 178 1.696 2.906 2.022 - 5CAP H77 179 1.858 3.032 2.030 - 5CAP H78 180 1.704 3.085 2.120 - 5CAP H79 181 1.716 3.097 1.945 - 6CAP C90 182 2.517 2.463 2.731 - 6CAP C91 183 2.495 2.331 2.664 - 6CAP C92 184 2.347 2.295 2.666 - 6CAP C93 185 2.557 2.221 2.746 - 6CAP O10 186 2.531 2.324 2.527 - 6CAP C94 187 2.664 2.316 2.490 - 6CAP O11 188 2.756 2.362 2.549 - 6CAP H80 189 2.460 2.473 2.823 - 6CAP H81 190 2.496 2.548 2.665 - 6CAP H82 191 2.620 2.479 2.764 - 6CAP H83 192 2.327 2.206 2.605 - 6CAP H84 193 2.287 2.372 2.616 - 6CAP H85 194 2.308 2.279 2.767 - 6CAP H86 195 2.664 2.240 2.758 - 6CAP H87 196 2.507 2.212 2.843 - 6CAP H88 197 2.545 2.124 2.695 - 4.32367 4.32367 4.32367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56200.0 - 197 - 1TET C1 1 2.054 2.449 1.631 - 1TET O1 2 2.155 2.476 1.688 - 1TET C2 3 1.923 2.508 1.673 - 1TET C3 4 1.801 2.480 1.612 - 1TET C4 5 1.682 2.526 1.675 - 1TET C5 6 1.679 2.614 1.784 - 1TET C6 7 1.552 2.678 1.829 - 1TET C7 8 1.513 2.681 1.959 - 1TET C8 9 1.406 2.763 1.990 - 1TET C9 10 1.341 2.841 1.902 - 1TET O2 11 1.244 2.923 1.958 - 1TET C10 12 1.195 3.028 1.877 - 1TET C11 13 1.381 2.840 1.765 - 1TET C12 14 1.494 2.761 1.730 - 1TET C13 15 1.580 2.606 2.062 - 1TET C14 16 1.623 2.668 2.186 - 1TET C15 17 1.676 2.589 2.291 - 1TET C16 18 1.670 2.450 2.287 - 1TET C17 19 1.644 2.386 2.164 - 1TET C18 20 1.594 2.463 2.055 - 1TET C19 21 1.649 2.236 2.150 - 1TET N1 22 1.714 2.196 2.030 - 1TET C20 23 1.504 2.191 2.161 - 1TET C21 24 1.803 2.648 1.838 - 1TET C22 25 1.917 2.597 1.782 - 1TET H1 26 1.787 2.412 1.530 - 1TET H2 27 1.588 2.490 1.633 - 1TET H3 28 1.373 2.771 2.093 - 1TET H4 29 1.132 3.089 1.942 - 1TET H5 30 1.130 2.980 1.803 - 1TET H6 31 1.269 3.089 1.824 - 1TET H7 32 1.336 2.905 1.692 - 1TET H8 33 1.542 2.760 1.633 - 1TET H9 34 1.621 2.776 2.194 - 1TET H10 35 1.712 2.638 2.381 - 1TET H11 36 1.699 2.384 2.369 - 1TET H12 37 1.554 2.410 1.970 - 1TET H13 38 1.705 2.194 2.234 - 1TET H14 39 1.777 2.262 1.984 - 1TET H15 40 1.439 2.228 2.081 - 1TET H16 41 1.462 2.237 2.252 - 1TET H17 42 1.493 2.083 2.167 - 1TET H18 43 1.802 2.724 1.916 - 1TET H19 44 2.012 2.633 1.823 - 2TET C23 45 1.759 2.066 2.005 - 2TET O3 46 1.731 1.978 2.087 - 2TET C24 47 1.835 2.032 1.883 - 2TET C25 48 1.847 2.113 1.771 - 2TET C26 49 1.923 2.080 1.659 - 2TET C27 50 1.983 1.952 1.657 - 2TET C28 51 2.063 1.905 1.542 - 2TET C29 52 2.204 1.873 1.553 - 2TET C30 53 2.280 1.852 1.434 - 2TET C31 54 2.222 1.848 1.308 - 2TET O4 55 2.308 1.814 1.213 - 2TET C32 56 2.254 1.797 1.083 - 2TET C33 57 2.088 1.889 1.300 - 2TET C34 58 2.012 1.915 1.411 - 2TET C35 59 2.280 1.875 1.678 - 2TET C36 60 2.346 1.758 1.723 - 2TET C37 61 2.416 1.756 1.843 - 2TET C38 62 2.418 1.864 1.930 - 2TET C39 63 2.347 1.985 1.889 - 2TET C40 64 2.285 1.990 1.760 - 2TET C41 65 2.345 2.093 1.996 - 2TET N2 66 2.232 2.060 2.082 - 2TET C42 67 2.312 2.232 1.930 - 2TET C43 68 1.967 1.868 1.771 - 2TET C44 69 1.894 1.908 1.881 - 2TET H20 70 1.813 2.216 1.773 - 2TET H21 71 1.935 2.147 1.575 - 2TET H22 72 2.387 1.834 1.438 - 2TET H23 73 2.200 1.885 1.048 - 2TET H24 74 2.187 1.710 1.085 - 2TET H25 75 2.335 1.778 1.012 - 2TET H26 76 2.035 1.885 1.206 - 2TET H27 77 1.909 1.946 1.404 - 2TET H28 78 2.336 1.666 1.665 - 2TET H29 79 2.469 1.663 1.868 - 2TET H30 80 2.456 1.857 2.030 - 2TET H31 81 2.224 2.075 1.735 - 2TET H32 82 2.447 2.094 2.037 - 2TET H33 83 2.162 1.998 2.044 - 2TET H34 84 2.384 2.248 1.849 - 2TET H35 85 2.320 2.320 1.994 - 2TET H36 86 2.211 2.230 1.888 - 2TET H37 87 2.022 1.775 1.779 - 2TET H38 88 1.889 1.841 1.967 - 3TET C45 89 2.217 2.096 2.213 - 3TET O5 90 2.304 2.168 2.262 - 3TET C46 91 2.097 2.060 2.296 - 3TET C47 92 2.008 1.956 2.264 - 3TET C48 93 1.898 1.926 2.342 - 3TET C49 94 1.869 2.012 2.450 - 3TET C50 95 1.745 1.995 2.529 - 3TET C51 96 1.743 2.006 2.670 - 3TET C52 97 1.619 2.005 2.733 - 3TET C53 98 1.496 2.001 2.668 - 3TET O6 99 1.380 2.000 2.745 - 3TET C54 100 1.261 1.941 2.693 - 3TET C55 101 1.498 1.994 2.529 - 3TET C56 102 1.618 1.980 2.459 - 3TET C57 103 1.863 2.015 2.753 - 3TET C58 104 1.887 2.126 2.835 - 3TET C59 105 2.001 2.135 2.912 - 3TET C60 106 2.097 2.029 2.912 - 3TET C61 107 2.075 1.914 2.829 - 3TET C62 108 1.959 1.915 2.750 - 3TET C63 109 2.177 1.802 2.825 - 3TET N3 110 2.228 1.781 2.693 - 3TET C64 111 2.112 1.679 2.876 - 3TET C65 112 1.955 2.122 2.480 - 3TET C66 113 2.068 2.142 2.407 - 3TET H39 114 2.022 1.892 2.178 - 3TET H40 115 1.818 1.857 2.313 - 3TET H41 116 1.609 2.002 2.841 - 3TET H42 117 1.223 2.004 2.612 - 3TET H43 118 1.185 1.945 2.771 - 3TET H44 119 1.281 1.838 2.662 - 3TET H45 120 1.402 1.995 2.478 - 3TET H46 121 1.617 1.978 2.351 - 3TET H47 122 1.811 2.204 2.842 - 3TET H48 123 2.008 2.231 2.961 - 3TET H49 124 2.187 2.030 2.971 - 3TET H50 125 1.942 1.826 2.690 - 3TET H51 126 2.265 1.817 2.887 - 3TET H52 127 2.187 1.834 2.618 - 3TET H53 128 2.188 1.601 2.888 - 3TET H54 129 2.040 1.644 2.801 - 3TET H55 130 2.059 1.685 2.971 - 3TET H56 131 1.928 2.194 2.557 - 3TET H57 132 2.127 2.231 2.429 - 4TET C67 133 2.348 1.703 2.663 - 4TET O7 134 2.400 1.629 2.747 - 4TET C68 135 2.417 1.716 2.533 - 4TET C69 136 2.386 1.822 2.444 - 4TET C70 137 2.468 1.844 2.332 - 4TET C71 138 2.568 1.751 2.297 - 4TET C72 139 2.655 1.772 2.181 - 4TET C73 140 2.726 1.889 2.150 - 4TET C74 141 2.801 1.887 2.032 - 4TET C75 142 2.812 1.775 1.948 - 4TET O8 143 2.900 1.776 1.845 - 4TET C76 144 2.993 1.883 1.829 - 4TET C77 145 2.747 1.660 1.983 - 4TET C78 146 2.677 1.655 2.102 - 4TET C79 147 2.723 2.017 2.220 - 4TET C80 148 2.738 2.016 2.359 - 4TET C81 149 2.732 2.133 2.435 - 4TET C82 150 2.711 2.259 2.370 - 4TET C83 151 2.691 2.263 2.228 - 4TET C84 152 2.695 2.139 2.158 - 4TET C85 153 2.647 2.394 2.160 - 4TET N4 154 2.509 2.414 2.197 - 4TET C86 155 2.656 2.403 2.012 - 4TET C87 156 2.590 1.641 2.377 - 4TET C88 157 2.515 1.623 2.494 - 4TET H58 158 2.306 1.890 2.470 - 4TET H59 159 2.459 1.931 2.267 - 4TET H60 160 2.860 1.976 2.012 - 4TET H61 161 3.047 1.862 1.736 - 4TET H62 162 3.061 1.889 1.915 - 4TET H63 163 2.941 1.978 1.812 - 4TET H64 164 2.761 1.571 1.923 - 4TET H65 165 2.629 1.563 2.131 - 4TET H66 166 2.752 1.925 2.416 - 4TET H67 167 2.746 2.123 2.542 - 4TET H68 168 2.703 2.352 2.426 - 4TET H69 169 2.678 2.139 2.050 - 4TET H70 170 2.709 2.472 2.204 - 4TET H71 171 2.446 2.337 2.177 - 4TET H72 172 2.622 2.503 1.979 - 4TET H73 173 2.593 2.329 1.961 - 4TET H74 174 2.760 2.383 1.983 - 4TET H75 175 2.657 1.559 2.355 - 4TET H76 176 2.537 1.536 2.555 - 5CAP C89 177 2.179 2.333 1.455 - 5CAP O9 178 2.052 2.367 1.518 - 5CAP H77 179 2.258 2.311 1.528 - 5CAP H78 180 2.210 2.427 1.408 - 5CAP H79 181 2.170 2.254 1.380 - 6CAP C90 182 2.611 2.831 2.369 - 6CAP C91 183 2.504 2.721 2.392 - 6CAP C92 184 2.365 2.782 2.348 - 6CAP C93 185 2.509 2.675 2.538 - 6CAP O10 186 2.545 2.614 2.309 - 6CAP C94 187 2.469 2.502 2.292 - 6CAP O11 188 2.357 2.485 2.341 - 6CAP H80 189 2.710 2.796 2.398 - 6CAP H81 190 2.584 2.925 2.417 - 6CAP H82 191 2.615 2.850 2.261 - 6CAP H83 192 2.375 2.808 2.242 - 6CAP H84 193 2.352 2.880 2.394 - 6CAP H85 194 2.277 2.718 2.358 - 6CAP H86 195 2.447 2.588 2.558 - 6CAP H87 196 2.609 2.654 2.577 - 6CAP H88 197 2.472 2.760 2.597 - 4.33522 4.33522 4.33522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56400.0 - 197 - 1TET C1 1 1.653 2.414 1.769 - 1TET O1 2 1.711 2.452 1.668 - 1TET C2 3 1.602 2.272 1.783 - 1TET C3 4 1.634 2.169 1.692 - 1TET C4 5 1.577 2.047 1.701 - 1TET C5 6 1.491 2.013 1.803 - 1TET C6 7 1.418 1.880 1.810 - 1TET C7 8 1.391 1.821 1.937 - 1TET C8 9 1.326 1.694 1.939 - 1TET C9 10 1.290 1.627 1.817 - 1TET O2 11 1.223 1.509 1.826 - 1TET C10 12 1.243 1.422 1.714 - 1TET C11 13 1.310 1.695 1.697 - 1TET C12 14 1.381 1.815 1.693 - 1TET C13 15 1.444 1.861 2.070 - 1TET C14 16 1.362 1.852 2.185 - 1TET C15 17 1.405 1.899 2.310 - 1TET C16 18 1.534 1.942 2.324 - 1TET C17 19 1.621 1.948 2.217 - 1TET C18 20 1.576 1.904 2.093 - 1TET C19 21 1.764 2.005 2.235 - 1TET N1 22 1.802 2.083 2.117 - 1TET C20 23 1.867 1.887 2.229 - 1TET C21 24 1.459 2.114 1.899 - 1TET C22 25 1.509 2.247 1.882 - 1TET H1 26 1.693 2.189 1.602 - 1TET H2 27 1.598 1.977 1.621 - 1TET H3 28 1.319 1.639 2.031 - 1TET H4 29 1.331 1.442 1.652 - 1TET H5 30 1.160 1.441 1.647 - 1TET H6 31 1.233 1.318 1.744 - 1TET H7 32 1.270 1.658 1.603 - 1TET H8 33 1.401 1.868 1.601 - 1TET H9 34 1.264 1.805 2.175 - 1TET H10 35 1.338 1.907 2.394 - 1TET H11 36 1.556 1.975 2.425 - 1TET H12 37 1.650 1.904 2.013 - 1TET H13 38 1.775 2.064 2.327 - 1TET H14 39 1.787 2.034 2.030 - 1TET H15 40 1.844 1.808 2.302 - 1TET H16 41 1.965 1.930 2.250 - 1TET H17 42 1.862 1.836 2.132 - 1TET H18 43 1.388 2.096 1.979 - 1TET H19 44 1.473 2.320 1.956 - 2TET C23 45 1.880 2.196 2.113 - 2TET O3 46 1.919 2.246 2.219 - 2TET C24 47 1.948 2.226 1.984 - 2TET C25 48 1.962 2.359 1.939 - 2TET C26 49 2.014 2.395 1.812 - 2TET C27 50 2.054 2.285 1.727 - 2TET C28 51 2.112 2.307 1.595 - 2TET C29 52 2.223 2.239 1.550 - 2TET C30 53 2.255 2.252 1.410 - 2TET C31 54 2.179 2.331 1.324 - 2TET O4 55 2.220 2.336 1.192 - 2TET C32 56 2.182 2.447 1.112 - 2TET C33 57 2.062 2.392 1.374 - 2TET C34 58 2.033 2.384 1.505 - 2TET C35 59 2.315 2.156 1.636 - 2TET C36 60 2.324 2.012 1.603 - 2TET C37 61 2.392 1.934 1.687 - 2TET C38 62 2.471 1.992 1.791 - 2TET C39 63 2.471 2.124 1.817 - 2TET C40 64 2.385 2.206 1.749 - 2TET C41 65 2.543 2.175 1.936 - 2TET N2 66 2.460 2.274 2.006 - 2TET C42 67 2.670 2.243 1.891 - 2TET C43 68 2.046 2.153 1.772 - 2TET C44 69 1.994 2.122 1.895 - 2TET H20 70 1.925 2.437 2.005 - 2TET H21 71 2.018 2.496 1.774 - 2TET H22 72 2.346 2.206 1.374 - 2TET H23 73 2.089 2.423 1.061 - 2TET H24 74 2.262 2.475 1.042 - 2TET H25 75 2.161 2.540 1.166 - 2TET H26 76 1.998 2.460 1.318 - 2TET H27 77 1.943 2.432 1.543 - 2TET H28 78 2.282 1.972 1.511 - 2TET H29 79 2.390 1.826 1.680 - 2TET H30 80 2.516 1.925 1.863 - 2TET H31 81 2.374 2.312 1.768 - 2TET H32 82 2.573 2.092 2.002 - 2TET H33 83 2.389 2.320 1.949 - 2TET H34 84 2.718 2.291 1.977 - 2TET H35 85 2.646 2.317 1.814 - 2TET H36 86 2.739 2.169 1.848 - 2TET H37 87 2.074 2.071 1.706 - 2TET H38 88 1.992 2.018 1.927 - 3TET C45 89 2.467 2.304 2.140 - 3TET O5 90 2.554 2.261 2.219 - 3TET C46 91 2.374 2.410 2.197 - 3TET C47 92 2.262 2.457 2.125 - 3TET C48 93 2.193 2.562 2.170 - 3TET C49 94 2.212 2.618 2.302 - 3TET C50 95 2.142 2.737 2.352 - 3TET C51 96 2.091 2.745 2.482 - 3TET C52 97 2.040 2.867 2.532 - 3TET C53 98 2.030 2.975 2.453 - 3TET O6 99 1.984 3.097 2.499 - 3TET C54 100 1.860 3.139 2.432 - 3TET C55 101 2.075 2.972 2.320 - 3TET C56 102 2.133 2.846 2.268 - 3TET C57 103 2.088 2.631 2.573 - 3TET C58 104 2.130 2.647 2.714 - 3TET C59 105 2.117 2.538 2.801 - 3TET C60 106 2.057 2.416 2.758 - 3TET C61 107 2.010 2.403 2.628 - 3TET C62 108 2.034 2.505 2.536 - 3TET C63 109 1.931 2.285 2.583 - 3TET N3 110 2.011 2.215 2.485 - 3TET C64 111 1.786 2.325 2.531 - 3TET C65 112 2.306 2.560 2.379 - 3TET C66 113 2.390 2.458 2.329 - 3TET H39 114 2.240 2.418 2.026 - 3TET H40 115 2.115 2.607 2.109 - 3TET H41 116 1.998 2.876 2.632 - 3TET H42 117 1.849 3.247 2.445 - 3TET H43 118 1.770 3.094 2.474 - 3TET H44 119 1.867 3.117 2.326 - 3TET H45 120 2.080 3.054 2.250 - 3TET H46 121 2.168 2.843 2.165 - 3TET H47 122 2.165 2.743 2.748 - 3TET H48 123 2.145 2.554 2.904 - 3TET H49 124 2.039 2.338 2.832 - 3TET H50 125 2.000 2.486 2.434 - 3TET H51 126 1.919 2.220 2.670 - 3TET H52 127 2.015 2.244 2.387 - 3TET H53 128 1.739 2.241 2.480 - 3TET H54 129 1.793 2.409 2.462 - 3TET H55 130 1.718 2.359 2.610 - 3TET H56 131 2.331 2.595 2.478 - 3TET H57 132 2.464 2.426 2.401 - 4TET C67 133 2.094 2.117 2.526 - 4TET O7 134 2.082 2.071 2.636 - 4TET C68 135 2.183 2.047 2.430 - 4TET C69 136 2.211 2.102 2.304 - 4TET C70 137 2.278 2.037 2.202 - 4TET C71 138 2.322 1.909 2.222 - 4TET C72 139 2.375 1.825 2.111 - 4TET C73 140 2.499 1.745 2.115 - 4TET C74 141 2.530 1.665 2.008 - 4TET C75 142 2.438 1.648 1.898 - 4TET O8 143 2.453 1.566 1.791 - 4TET C76 144 2.551 1.455 1.800 - 4TET C77 145 2.316 1.705 1.903 - 4TET C78 146 2.283 1.799 2.006 - 4TET C79 147 2.596 1.753 2.218 - 4TET C80 148 2.655 1.642 2.275 - 4TET C81 149 2.752 1.661 2.369 - 4TET C82 150 2.786 1.784 2.420 - 4TET C83 151 2.728 1.900 2.364 - 4TET C84 152 2.631 1.881 2.270 - 4TET C85 153 2.782 2.034 2.403 - 4TET N4 154 2.673 2.127 2.442 - 4TET C86 155 2.854 2.105 2.287 - 4TET C87 156 2.307 1.850 2.349 - 4TET C88 157 2.234 1.918 2.449 - 4TET H58 158 2.172 2.203 2.288 - 4TET H59 159 2.288 2.083 2.105 - 4TET H60 160 2.625 1.612 2.015 - 4TET H61 161 2.524 1.379 1.874 - 4TET H62 162 2.650 1.493 1.827 - 4TET H63 163 2.563 1.412 1.700 - 4TET H64 164 2.247 1.686 1.822 - 4TET H65 165 2.184 1.841 2.002 - 4TET H66 166 2.633 1.540 2.244 - 4TET H67 167 2.795 1.567 2.405 - 4TET H68 168 2.860 1.790 2.500 - 4TET H69 169 2.588 1.975 2.238 - 4TET H70 170 2.846 2.014 2.489 - 4TET H71 171 2.614 2.168 2.369 - 4TET H72 172 2.790 2.120 2.200 - 4TET H73 173 2.936 2.039 2.256 - 4TET H74 174 2.885 2.203 2.323 - 4TET H75 175 2.342 1.748 2.363 - 4TET H76 176 2.208 1.874 2.545 - 5CAP C89 177 1.680 2.627 1.881 - 5CAP O9 178 1.647 2.484 1.886 - 5CAP H77 179 1.790 2.638 1.882 - 5CAP H78 180 1.635 2.681 1.965 - 5CAP H79 181 1.627 2.667 1.794 - 6CAP C90 182 2.588 2.288 2.847 - 6CAP C91 183 2.498 2.282 2.717 - 6CAP C92 184 2.410 2.406 2.697 - 6CAP C93 185 2.408 2.165 2.738 - 6CAP O10 186 2.571 2.270 2.594 - 6CAP C94 187 2.642 2.157 2.574 - 6CAP O11 188 2.685 2.079 2.660 - 6CAP H80 189 2.664 2.210 2.858 - 6CAP H81 190 2.524 2.277 2.936 - 6CAP H82 191 2.639 2.385 2.839 - 6CAP H83 192 2.331 2.389 2.624 - 6CAP H84 193 2.469 2.487 2.652 - 6CAP H85 194 2.364 2.432 2.792 - 6CAP H86 195 2.352 2.148 2.644 - 6CAP H87 196 2.452 2.066 2.755 - 6CAP H88 197 2.336 2.185 2.817 - 4.31667 4.31667 4.31667 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56800.0 - 197 - 1TET C1 1 1.956 2.542 1.880 - 1TET O1 2 2.045 2.480 1.816 - 1TET C2 3 1.816 2.492 1.867 - 1TET C3 4 1.788 2.383 1.783 - 1TET C4 5 1.657 2.343 1.761 - 1TET C5 6 1.550 2.391 1.842 - 1TET C6 7 1.408 2.338 1.832 - 1TET C7 8 1.330 2.309 1.945 - 1TET C8 9 1.189 2.283 1.925 - 1TET C9 10 1.134 2.263 1.796 - 1TET O2 11 1.012 2.220 1.778 - 1TET C10 12 0.999 2.118 1.678 - 1TET C11 13 1.222 2.298 1.685 - 1TET C12 14 1.355 2.335 1.702 - 1TET C13 15 1.388 2.303 2.080 - 1TET C14 16 1.344 2.385 2.182 - 1TET C15 17 1.413 2.390 2.303 - 1TET C16 18 1.521 2.307 2.329 - 1TET C17 19 1.569 2.221 2.227 - 1TET C18 20 1.500 2.226 2.107 - 1TET C19 21 1.685 2.130 2.257 - 1TET N1 22 1.768 2.123 2.138 - 1TET C20 23 1.625 1.991 2.293 - 1TET C21 24 1.583 2.500 1.930 - 1TET C22 25 1.710 2.550 1.940 - 1TET H1 26 1.866 2.332 1.725 - 1TET H2 27 1.644 2.261 1.691 - 1TET H3 28 1.131 2.272 2.016 - 1TET H4 29 0.914 2.053 1.703 - 1TET H5 30 1.086 2.053 1.677 - 1TET H6 31 0.988 2.170 1.582 - 1TET H7 32 1.187 2.293 1.583 - 1TET H8 33 1.417 2.361 1.618 - 1TET H9 34 1.270 2.464 2.165 - 1TET H10 35 1.380 2.459 2.380 - 1TET H11 36 1.580 2.310 2.419 - 1TET H12 37 1.525 2.151 2.032 - 1TET H13 38 1.739 2.164 2.346 - 1TET H14 39 1.724 2.159 2.052 - 1TET H15 40 1.562 2.001 2.382 - 1TET H16 41 1.706 1.924 2.323 - 1TET H17 42 1.569 1.948 2.209 - 1TET H18 43 1.505 2.537 1.995 - 1TET H19 44 1.725 2.635 2.006 - 2TET C23 45 1.888 2.061 2.126 - 2TET O3 46 1.944 2.024 2.229 - 2TET C24 47 1.934 2.031 1.988 - 2TET C25 48 1.875 2.082 1.878 - 2TET C26 49 1.929 2.067 1.749 - 2TET C27 50 2.043 1.989 1.727 - 2TET C28 51 2.085 1.953 1.590 - 2TET C29 52 2.216 1.960 1.546 - 2TET C30 53 2.247 1.927 1.406 - 2TET C31 54 2.153 1.880 1.320 - 2TET O4 55 2.175 1.841 1.190 - 2TET C32 56 2.314 1.820 1.150 - 2TET C33 57 2.026 1.860 1.373 - 2TET C34 58 1.994 1.897 1.502 - 2TET C35 59 2.326 2.012 1.630 - 2TET C36 60 2.441 1.933 1.647 - 2TET C37 61 2.544 1.978 1.730 - 2TET C38 62 2.537 2.101 1.793 - 2TET C39 63 2.424 2.185 1.771 - 2TET C40 64 2.315 2.135 1.696 - 2TET C41 65 2.426 2.317 1.852 - 2TET N2 66 2.307 2.331 1.932 - 2TET C42 67 2.430 2.441 1.759 - 2TET C43 68 2.105 1.939 1.838 - 2TET C44 69 2.056 1.963 1.967 - 2TET H20 70 1.789 2.147 1.885 - 2TET H21 71 1.868 2.105 1.667 - 2TET H22 72 2.353 1.938 1.388 - 2TET H23 73 2.313 1.794 1.044 - 2TET H24 74 2.356 1.732 1.200 - 2TET H25 75 2.370 1.912 1.161 - 2TET H26 76 1.943 1.829 1.312 - 2TET H27 77 1.892 1.878 1.534 - 2TET H28 78 2.445 1.836 1.600 - 2TET H29 79 2.628 1.915 1.760 - 2TET H30 80 2.619 2.138 1.854 - 2TET H31 81 2.225 2.195 1.688 - 2TET H32 82 2.516 2.330 1.912 - 2TET H33 83 2.224 2.384 1.907 - 2TET H34 84 2.528 2.449 1.711 - 2TET H35 85 2.426 2.537 1.812 - 2TET H36 86 2.354 2.439 1.680 - 2TET H37 87 2.190 1.871 1.834 - 2TET H38 88 2.111 1.928 2.054 - 3TET C45 89 2.314 2.299 2.066 - 3TET O5 90 2.413 2.243 2.111 - 3TET C46 91 2.197 2.332 2.150 - 3TET C47 92 2.063 2.344 2.103 - 3TET C48 93 1.961 2.375 2.183 - 3TET C49 94 1.974 2.409 2.316 - 3TET C50 95 1.860 2.455 2.398 - 3TET C51 96 1.847 2.437 2.535 - 3TET C52 97 1.737 2.507 2.595 - 3TET C53 98 1.656 2.598 2.529 - 3TET O6 99 1.561 2.674 2.590 - 3TET C54 100 1.562 2.696 2.729 - 3TET C55 101 1.670 2.609 2.392 - 3TET C56 102 1.775 2.545 2.331 - 3TET C57 103 1.922 2.343 2.623 - 3TET C58 104 1.963 2.385 2.749 - 3TET C59 105 2.038 2.303 2.831 - 3TET C60 106 2.057 2.171 2.786 - 3TET C61 107 2.013 2.121 2.663 - 3TET C62 108 1.953 2.213 2.575 - 3TET C63 109 2.021 1.978 2.629 - 3TET N3 110 2.115 1.961 2.519 - 3TET C64 111 1.891 1.913 2.592 - 3TET C65 112 2.106 2.395 2.368 - 3TET C66 113 2.212 2.354 2.290 - 3TET H39 114 2.046 2.320 1.998 - 3TET H40 115 1.862 2.371 2.139 - 3TET H41 116 1.729 2.484 2.701 - 3TET H42 117 1.460 2.728 2.756 - 3TET H43 118 1.629 2.778 2.758 - 3TET H44 119 1.590 2.607 2.785 - 3TET H45 120 1.601 2.667 2.333 - 3TET H46 121 1.787 2.556 2.223 - 3TET H47 122 1.946 2.488 2.781 - 3TET H48 123 2.084 2.343 2.921 - 3TET H49 124 2.118 2.107 2.849 - 3TET H50 125 1.910 2.190 2.479 - 3TET H51 126 2.057 1.919 2.714 - 3TET H52 127 2.085 1.978 2.424 - 3TET H53 128 1.819 1.918 2.674 - 3TET H54 129 1.906 1.807 2.573 - 3TET H55 130 1.843 1.961 2.507 - 3TET H56 131 2.121 2.421 2.472 - 3TET H57 132 2.312 2.342 2.333 - 4TET C67 133 2.245 1.926 2.539 - 4TET O7 134 2.287 1.903 2.649 - 4TET C68 135 2.326 1.899 2.412 - 4TET C69 136 2.303 1.949 2.279 - 4TET C70 137 2.384 1.917 2.173 - 4TET C71 138 2.497 1.838 2.188 - 4TET C72 139 2.575 1.790 2.072 - 4TET C73 140 2.714 1.811 2.061 - 4TET C74 141 2.781 1.752 1.948 - 4TET C75 142 2.713 1.680 1.852 - 4TET O8 143 2.788 1.629 1.752 - 4TET C76 144 2.754 1.513 1.677 - 4TET C77 145 2.577 1.662 1.869 - 4TET C78 146 2.509 1.717 1.975 - 4TET C79 147 2.794 1.896 2.152 - 4TET C80 148 2.917 1.850 2.198 - 4TET C81 149 2.997 1.923 2.287 - 4TET C82 150 2.955 2.051 2.326 - 4TET C83 151 2.834 2.102 2.273 - 4TET C84 152 2.752 2.024 2.189 - 4TET C85 153 2.802 2.246 2.319 - 4TET N4 154 2.666 2.249 2.377 - 4TET C86 155 2.809 2.339 2.198 - 4TET C87 156 2.526 1.791 2.318 - 4TET C88 157 2.447 1.824 2.424 - 4TET H58 158 2.224 2.020 2.255 - 4TET H59 159 2.367 1.957 2.073 - 4TET H60 160 2.889 1.762 1.949 - 4TET H61 161 2.705 1.528 1.582 - 4TET H62 162 2.686 1.455 1.741 - 4TET H63 163 2.844 1.452 1.673 - 4TET H64 164 2.517 1.622 1.788 - 4TET H65 165 2.403 1.697 1.985 - 4TET H66 166 2.942 1.746 2.177 - 4TET H67 167 3.091 1.884 2.324 - 4TET H68 168 3.023 2.113 2.386 - 4TET H69 169 2.658 2.067 2.156 - 4TET H70 170 2.868 2.281 2.399 - 4TET H71 171 2.587 2.270 2.317 - 4TET H72 172 2.911 2.358 2.161 - 4TET H73 173 2.782 2.438 2.235 - 4TET H74 174 2.746 2.301 2.117 - 4TET H75 175 2.614 1.729 2.329 - 4TET H76 176 2.479 1.787 2.521 - 5CAP C89 177 2.116 2.685 1.974 - 5CAP O9 178 1.978 2.653 1.957 - 5CAP H77 179 2.153 2.636 2.064 - 5CAP H78 180 2.122 2.794 1.989 - 5CAP H79 181 2.185 2.673 1.890 - 6CAP C90 182 2.544 2.459 2.717 - 6CAP C91 183 2.482 2.328 2.671 - 6CAP C92 184 2.329 2.355 2.667 - 6CAP C93 185 2.501 2.210 2.774 - 6CAP O10 186 2.516 2.294 2.537 - 6CAP C94 187 2.640 2.253 2.507 - 6CAP O11 188 2.734 2.235 2.583 - 6CAP H80 189 2.494 2.541 2.666 - 6CAP H81 190 2.649 2.456 2.688 - 6CAP H82 191 2.539 2.472 2.825 - 6CAP H83 192 2.289 2.348 2.769 - 6CAP H84 193 2.283 2.280 2.601 - 6CAP H85 194 2.300 2.452 2.625 - 6CAP H86 195 2.448 2.120 2.738 - 6CAP H87 196 2.605 2.179 2.784 - 6CAP H88 197 2.462 2.231 2.874 - 4.32831 4.32831 4.32831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 57000.0 - 197 - 1TET C1 1 1.319 1.585 1.500 - 1TET O1 2 1.234 1.494 1.509 - 1TET C2 3 1.322 1.693 1.603 - 1TET C3 4 1.202 1.727 1.673 - 1TET C4 5 1.192 1.831 1.760 - 1TET C5 6 1.302 1.920 1.767 - 1TET C6 7 1.294 2.041 1.849 - 1TET C7 8 1.379 2.065 1.959 - 1TET C8 9 1.381 2.192 2.021 - 1TET C9 10 1.294 2.296 1.983 - 1TET O2 11 1.290 2.427 2.022 - 1TET C10 12 1.402 2.489 2.079 - 1TET C11 13 1.208 2.262 1.885 - 1TET C12 14 1.206 2.140 1.816 - 1TET C13 15 1.479 1.963 2.013 - 1TET C14 16 1.442 1.832 2.036 - 1TET C15 17 1.523 1.738 2.103 - 1TET C16 18 1.649 1.781 2.149 - 1TET C17 19 1.693 1.914 2.119 - 1TET C18 20 1.609 2.002 2.048 - 1TET C19 21 1.818 1.970 2.181 - 1TET N1 22 1.904 2.023 2.073 - 1TET C20 23 1.900 1.868 2.261 - 1TET C21 24 1.425 1.885 1.710 - 1TET C22 25 1.431 1.780 1.614 - 1TET H1 26 1.117 1.663 1.654 - 1TET H2 27 1.095 1.844 1.808 - 1TET H3 28 1.451 2.211 2.101 - 1TET H4 29 1.448 2.426 2.155 - 1TET H5 30 1.377 2.590 2.114 - 1TET H6 31 1.476 2.505 2.000 - 1TET H7 32 1.131 2.332 1.855 - 1TET H8 33 1.130 2.135 1.738 - 1TET H9 34 1.344 1.793 2.008 - 1TET H10 35 1.485 1.638 2.116 - 1TET H11 36 1.716 1.712 2.198 - 1TET H12 37 1.639 2.104 2.022 - 1TET H13 38 1.791 2.055 2.246 - 1TET H14 39 1.925 1.961 1.995 - 1TET H15 40 1.916 1.773 2.211 - 1TET H16 41 1.846 1.847 2.354 - 1TET H17 42 2.000 1.909 2.279 - 1TET H18 43 1.510 1.951 1.725 - 1TET H19 44 1.517 1.768 1.550 - 2TET C23 45 1.953 2.155 2.069 - 2TET O3 46 1.924 2.228 2.161 - 2TET C24 47 2.021 2.199 1.945 - 2TET C25 48 2.044 2.339 1.922 - 2TET C26 49 2.106 2.387 1.809 - 2TET C27 50 2.152 2.293 1.713 - 2TET C28 51 2.214 2.344 1.595 - 2TET C29 52 2.349 2.318 1.557 - 2TET C30 53 2.389 2.368 1.435 - 2TET C31 54 2.308 2.440 1.350 - 2TET O4 55 2.343 2.490 1.229 - 2TET C32 56 2.481 2.484 1.181 - 2TET C33 57 2.184 2.475 1.392 - 2TET C34 58 2.143 2.440 1.518 - 2TET C35 59 2.449 2.246 1.643 - 2TET C36 60 2.503 2.130 1.588 - 2TET C37 61 2.588 2.053 1.667 - 2TET C38 62 2.614 2.088 1.800 - 2TET C39 63 2.551 2.202 1.863 - 2TET C40 64 2.472 2.280 1.781 - 2TET C41 65 2.568 2.234 2.006 - 2TET N2 66 2.443 2.290 2.068 - 2TET C42 67 2.674 2.344 2.014 - 2TET C43 68 2.125 2.157 1.730 - 2TET C44 69 2.058 2.105 1.846 - 2TET H20 70 2.019 2.411 2.000 - 2TET H21 71 2.116 2.494 1.792 - 2TET H22 72 2.490 2.346 1.401 - 2TET H23 73 2.545 2.536 1.253 - 2TET H24 74 2.493 2.532 1.083 - 2TET H25 75 2.515 2.382 1.169 - 2TET H26 76 2.122 2.534 1.325 - 2TET H27 77 2.045 2.467 1.555 - 2TET H28 78 2.483 2.103 1.485 - 2TET H29 79 2.637 1.968 1.624 - 2TET H30 80 2.680 2.040 1.871 - 2TET H31 81 2.422 2.369 1.818 - 2TET H32 82 2.599 2.144 2.060 - 2TET H33 83 2.378 2.342 2.007 - 2TET H34 84 2.752 2.321 1.941 - 2TET H35 85 2.714 2.365 2.114 - 2TET H36 86 2.635 2.436 1.969 - 2TET H37 87 2.153 2.077 1.662 - 2TET H38 88 2.044 1.998 1.863 - 3TET C45 89 2.431 2.305 2.206 - 3TET O5 90 2.508 2.244 2.280 - 3TET C46 91 2.321 2.394 2.259 - 3TET C47 92 2.303 2.417 2.397 - 3TET C48 93 2.217 2.511 2.446 - 3TET C49 94 2.131 2.585 2.360 - 3TET C50 95 2.036 2.682 2.407 - 3TET C51 96 1.973 2.679 2.533 - 3TET C52 97 1.882 2.784 2.561 - 3TET C53 98 1.847 2.887 2.479 - 3TET O6 99 1.741 2.971 2.518 - 3TET C54 100 1.699 3.063 2.417 - 3TET C55 101 1.915 2.891 2.354 - 3TET C56 102 2.004 2.795 2.319 - 3TET C57 103 1.976 2.566 2.630 - 3TET C58 104 1.986 2.587 2.770 - 3TET C59 105 1.985 2.480 2.864 - 3TET C60 106 1.966 2.349 2.821 - 3TET C61 107 1.945 2.326 2.689 - 3TET C62 108 1.950 2.434 2.593 - 3TET C63 109 1.924 2.187 2.636 - 3TET N3 110 2.022 2.160 2.536 - 3TET C64 111 1.785 2.149 2.589 - 3TET C65 112 2.139 2.555 2.224 - 3TET C66 113 2.236 2.463 2.173 - 3TET H39 114 2.364 2.361 2.468 - 3TET H40 115 2.217 2.533 2.552 - 3TET H41 116 1.824 2.777 2.652 - 3TET H42 117 1.623 3.132 2.455 - 3TET H43 118 1.654 3.014 2.329 - 3TET H44 119 1.783 3.120 2.379 - 3TET H45 120 1.890 2.966 2.278 - 3TET H46 121 2.046 2.803 2.219 - 3TET H47 122 1.995 2.691 2.799 - 3TET H48 123 1.993 2.507 2.969 - 3TET H49 124 1.964 2.262 2.886 - 3TET H50 125 1.928 2.409 2.489 - 3TET H51 126 1.949 2.130 2.726 - 3TET H52 127 2.002 2.187 2.439 - 3TET H53 128 1.790 2.055 2.534 - 3TET H54 129 1.744 2.224 2.521 - 3TET H55 130 1.715 2.140 2.673 - 3TET H56 131 2.073 2.603 2.152 - 3TET H57 132 2.252 2.449 2.066 - 4TET C67 133 2.136 2.078 2.546 - 4TET O7 134 2.174 2.043 2.656 - 4TET C68 135 2.206 2.027 2.423 - 4TET C69 136 2.283 1.910 2.429 - 4TET C70 137 2.353 1.864 2.317 - 4TET C71 138 2.336 1.925 2.189 - 4TET C72 139 2.404 1.876 2.067 - 4TET C73 140 2.532 1.818 2.067 - 4TET C74 141 2.581 1.750 1.954 - 4TET C75 142 2.516 1.759 1.831 - 4TET O8 143 2.563 1.715 1.709 - 4TET C76 144 2.706 1.700 1.691 - 4TET C77 145 2.383 1.816 1.840 - 4TET C78 146 2.326 1.868 1.954 - 4TET C79 147 2.624 1.814 2.186 - 4TET C80 148 2.694 1.697 2.219 - 4TET C81 149 2.776 1.692 2.329 - 4TET C82 150 2.800 1.804 2.403 - 4TET C83 151 2.741 1.924 2.369 - 4TET C84 152 2.648 1.922 2.265 - 4TET C85 153 2.776 2.049 2.448 - 4TET N4 154 2.657 2.119 2.500 - 4TET C86 155 2.859 2.135 2.351 - 4TET C87 156 2.258 2.046 2.183 - 4TET C88 157 2.193 2.088 2.297 - 4TET H58 158 2.288 1.859 2.524 - 4TET H59 159 2.403 1.768 2.322 - 4TET H60 160 2.679 1.702 1.959 - 4TET H61 161 2.747 1.625 1.759 - 4TET H62 162 2.759 1.793 1.706 - 4TET H63 163 2.729 1.676 1.587 - 4TET H64 164 2.329 1.807 1.746 - 4TET H65 165 2.222 1.897 1.949 - 4TET H66 166 2.680 1.603 2.166 - 4TET H67 167 2.812 1.598 2.370 - 4TET H68 168 2.870 1.794 2.486 - 4TET H69 169 2.593 2.014 2.247 - 4TET H70 170 2.837 2.018 2.532 - 4TET H71 171 2.602 2.164 2.426 - 4TET H72 172 2.947 2.080 2.318 - 4TET H73 173 2.888 2.233 2.390 - 4TET H74 174 2.799 2.162 2.263 - 4TET H75 175 2.237 2.097 2.090 - 4TET H76 176 2.122 2.170 2.300 - 5CAP C89 177 1.423 1.489 1.306 - 5CAP O9 178 1.421 1.590 1.405 - 5CAP H77 179 1.451 1.522 1.205 - 5CAP H78 180 1.329 1.437 1.293 - 5CAP H79 181 1.504 1.420 1.332 - 6CAP C90 182 2.609 2.385 2.851 - 6CAP C91 183 2.507 2.302 2.776 - 6CAP C92 184 2.379 2.383 2.751 - 6CAP C93 185 2.465 2.182 2.865 - 6CAP O10 186 2.554 2.266 2.648 - 6CAP C94 187 2.651 2.178 2.627 - 6CAP O11 188 2.725 2.135 2.716 - 6CAP H80 189 2.686 2.322 2.896 - 6CAP H81 190 2.557 2.438 2.931 - 6CAP H82 191 2.656 2.463 2.790 - 6CAP H83 192 2.305 2.318 2.702 - 6CAP H84 193 2.396 2.463 2.679 - 6CAP H85 194 2.339 2.430 2.842 - 6CAP H86 195 2.411 2.223 2.951 - 6CAP H87 196 2.395 2.120 2.806 - 6CAP H88 197 2.551 2.124 2.896 - 4.32640 4.32640 4.32640 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 57200.0 - 197 - 1TET C1 1 1.780 2.098 1.633 - 1TET O1 2 1.889 2.046 1.603 - 1TET C2 3 1.685 2.013 1.707 - 1TET C3 4 1.718 1.889 1.759 - 1TET C4 5 1.622 1.809 1.819 - 1TET C5 6 1.489 1.855 1.833 - 1TET C6 7 1.397 1.779 1.915 - 1TET C7 8 1.359 1.836 2.040 - 1TET C8 9 1.254 1.770 2.112 - 1TET C9 10 1.194 1.655 2.063 - 1TET O2 11 1.100 1.602 2.149 - 1TET C10 12 1.070 1.462 2.117 - 1TET C11 13 1.238 1.601 1.942 - 1TET C12 14 1.341 1.661 1.871 - 1TET C13 15 1.427 1.954 2.094 - 1TET C14 16 1.347 2.062 2.138 - 1TET C15 17 1.415 2.171 2.200 - 1TET C16 18 1.560 2.174 2.211 - 1TET C17 19 1.633 2.062 2.166 - 1TET C18 20 1.568 1.952 2.115 - 1TET C19 21 1.784 2.051 2.185 - 1TET N1 22 1.852 2.115 2.074 - 1TET C20 23 1.839 1.909 2.197 - 1TET C21 24 1.452 1.978 1.781 - 1TET C22 25 1.552 2.057 1.725 - 1TET H1 26 1.815 1.843 1.745 - 1TET H2 27 1.663 1.717 1.863 - 1TET H3 28 1.222 1.813 2.207 - 1TET H4 29 1.156 1.400 2.092 - 1TET H5 30 0.991 1.459 2.042 - 1TET H6 31 1.025 1.418 2.208 - 1TET H7 32 1.198 1.507 1.907 - 1TET H8 33 1.378 1.614 1.779 - 1TET H9 34 1.239 2.058 2.122 - 1TET H10 35 1.347 2.245 2.243 - 1TET H11 36 1.603 2.260 2.261 - 1TET H12 37 1.618 1.859 2.087 - 1TET H13 38 1.811 2.104 2.277 - 1TET H14 39 1.859 2.064 1.986 - 1TET H15 40 1.792 1.849 2.275 - 1TET H16 41 1.940 1.916 2.239 - 1TET H17 42 1.841 1.863 2.099 - 1TET H18 43 1.353 2.016 1.799 - 1TET H19 44 1.530 2.153 1.680 - 2TET C23 45 1.901 2.242 2.079 - 2TET O3 46 1.910 2.313 2.181 - 2TET C24 47 1.978 2.281 1.961 - 2TET C25 48 1.988 2.414 1.919 - 2TET C26 49 2.059 2.446 1.801 - 2TET C27 50 2.125 2.353 1.723 - 2TET C28 51 2.204 2.384 1.597 - 2TET C29 52 2.315 2.305 1.560 - 2TET C30 53 2.385 2.334 1.442 - 2TET C31 54 2.343 2.441 1.358 - 2TET O4 55 2.399 2.476 1.241 - 2TET C32 56 2.472 2.371 1.169 - 2TET C33 57 2.230 2.510 1.396 - 2TET C34 58 2.154 2.482 1.512 - 2TET C35 59 2.375 2.200 1.636 - 2TET C36 60 2.397 2.070 1.588 - 2TET C37 61 2.459 1.977 1.669 - 2TET C38 62 2.504 2.010 1.794 - 2TET C39 63 2.490 2.135 1.847 - 2TET C40 64 2.428 2.229 1.764 - 2TET C41 65 2.540 2.163 1.992 - 2TET N2 66 2.492 2.288 2.044 - 2TET C42 67 2.693 2.181 1.996 - 2TET C43 68 2.104 2.217 1.753 - 2TET C44 69 2.034 2.182 1.875 - 2TET H20 70 1.946 2.497 1.976 - 2TET H21 71 2.079 2.552 1.788 - 2TET H22 72 2.476 2.281 1.416 - 2TET H23 73 2.501 2.404 1.069 - 2TET H24 74 2.416 2.277 1.169 - 2TET H25 75 2.567 2.348 1.218 - 2TET H26 76 2.190 2.588 1.331 - 2TET H27 77 2.067 2.539 1.541 - 2TET H28 78 2.373 2.044 1.485 - 2TET H29 79 2.486 1.877 1.636 - 2TET H30 80 2.554 1.927 1.845 - 2TET H31 81 2.418 2.332 1.797 - 2TET H32 82 2.513 2.082 2.061 - 2TET H33 83 2.441 2.341 1.973 - 2TET H34 84 2.719 2.219 2.095 - 2TET H35 85 2.725 2.250 1.918 - 2TET H36 86 2.740 2.084 1.980 - 2TET H37 87 2.142 2.135 1.693 - 2TET H38 88 2.038 2.075 1.895 - 3TET C45 89 2.461 2.306 2.175 - 3TET O5 90 2.521 2.236 2.255 - 3TET C46 91 2.375 2.416 2.213 - 3TET C47 92 2.293 2.488 2.126 - 3TET C48 93 2.224 2.605 2.174 - 3TET C49 94 2.238 2.652 2.305 - 3TET C50 95 2.171 2.770 2.346 - 3TET C51 96 2.090 2.788 2.459 - 3TET C52 97 2.028 2.912 2.481 - 3TET C53 98 2.046 3.021 2.400 - 3TET O6 99 1.986 3.144 2.412 - 3TET C54 100 1.921 3.162 2.540 - 3TET C55 101 2.134 3.011 2.291 - 3TET C56 102 2.197 2.888 2.266 - 3TET C57 103 2.058 2.672 2.548 - 3TET C58 104 2.080 2.687 2.680 - 3TET C59 105 2.041 2.590 2.771 - 3TET C60 106 1.980 2.475 2.726 - 3TET C61 107 1.958 2.457 2.591 - 3TET C62 108 2.001 2.550 2.499 - 3TET C63 109 1.902 2.326 2.552 - 3TET N3 110 1.993 2.263 2.457 - 3TET C64 111 1.762 2.343 2.502 - 3TET C65 112 2.318 2.572 2.395 - 3TET C66 113 2.385 2.458 2.346 - 3TET H39 114 2.292 2.460 2.021 - 3TET H40 115 2.161 2.656 2.103 - 3TET H41 116 1.954 2.909 2.561 - 3TET H42 117 1.978 3.121 2.624 - 3TET H43 118 1.827 3.106 2.534 - 3TET H44 119 1.904 3.268 2.559 - 3TET H45 120 2.161 3.099 2.234 - 3TET H46 121 2.266 2.868 2.184 - 3TET H47 122 2.118 2.781 2.718 - 3TET H48 123 2.056 2.608 2.876 - 3TET H49 124 1.941 2.406 2.799 - 3TET H50 125 1.983 2.539 2.392 - 3TET H51 126 1.885 2.264 2.641 - 3TET H52 127 1.964 2.267 2.359 - 3TET H53 128 1.719 2.248 2.471 - 3TET H54 129 1.760 2.421 2.425 - 3TET H55 130 1.691 2.378 2.577 - 3TET H56 131 2.318 2.601 2.499 - 3TET H57 132 2.446 2.404 2.418 - 4TET C67 133 2.079 2.159 2.490 - 4TET O7 134 2.087 2.115 2.605 - 4TET C68 135 2.150 2.082 2.386 - 4TET C69 136 2.179 2.135 2.261 - 4TET C70 137 2.235 2.063 2.164 - 4TET C71 138 2.266 1.929 2.185 - 4TET C72 139 2.309 1.838 2.076 - 4TET C73 140 2.425 1.754 2.083 - 4TET C74 141 2.459 1.678 1.972 - 4TET C75 142 2.387 1.686 1.849 - 4TET O8 143 2.447 1.623 1.743 - 4TET C76 144 2.369 1.604 1.625 - 4TET C77 145 2.279 1.772 1.844 - 4TET C78 146 2.235 1.838 1.956 - 4TET C79 147 2.508 1.740 2.206 - 4TET C80 148 2.539 1.617 2.258 - 4TET C81 149 2.635 1.600 2.362 - 4TET C82 150 2.688 1.711 2.426 - 4TET C83 151 2.651 1.839 2.380 - 4TET C84 152 2.563 1.852 2.275 - 4TET C85 153 2.720 1.959 2.440 - 4TET N4 154 2.621 2.063 2.459 - 4TET C86 155 2.837 2.014 2.350 - 4TET C87 156 2.246 1.876 2.313 - 4TET C88 157 2.193 1.950 2.418 - 4TET H58 158 2.154 2.241 2.252 - 4TET H59 159 2.258 2.109 2.068 - 4TET H60 160 2.546 1.615 1.978 - 4TET H61 161 2.278 1.548 1.649 - 4TET H62 162 2.428 1.538 1.560 - 4TET H63 163 2.344 1.694 1.569 - 4TET H64 164 2.226 1.775 1.749 - 4TET H65 165 2.144 1.898 1.951 - 4TET H66 166 2.490 1.532 2.210 - 4TET H67 167 2.665 1.498 2.384 - 4TET H68 168 2.763 1.687 2.501 - 4TET H69 169 2.547 1.952 2.234 - 4TET H70 170 2.761 1.933 2.538 - 4TET H71 171 2.582 2.112 2.379 - 4TET H72 172 2.909 1.938 2.319 - 4TET H73 173 2.897 2.087 2.404 - 4TET H74 174 2.801 2.061 2.258 - 4TET H75 175 2.277 1.773 2.328 - 4TET H76 176 2.186 1.914 2.521 - 5CAP C89 177 1.829 2.299 1.520 - 5CAP O9 178 1.745 2.229 1.615 - 5CAP H77 179 1.808 2.260 1.421 - 5CAP H78 180 1.937 2.291 1.540 - 5CAP H79 181 1.797 2.403 1.525 - 6CAP C90 182 2.547 2.315 2.801 - 6CAP C91 183 2.440 2.254 2.713 - 6CAP C92 184 2.339 2.368 2.686 - 6CAP C93 185 2.359 2.141 2.790 - 6CAP O10 186 2.488 2.213 2.583 - 6CAP C94 187 2.575 2.100 2.586 - 6CAP O11 188 2.596 2.023 2.682 - 6CAP H80 189 2.626 2.244 2.829 - 6CAP H81 190 2.491 2.346 2.890 - 6CAP H82 191 2.595 2.398 2.750 - 6CAP H83 192 2.264 2.359 2.607 - 6CAP H84 193 2.404 2.447 2.648 - 6CAP H85 194 2.288 2.401 2.777 - 6CAP H86 195 2.283 2.185 2.856 - 6CAP H87 196 2.316 2.069 2.720 - 6CAP H88 197 2.427 2.087 2.855 - 4.32544 4.32544 4.32544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 57600.0 - 197 - 1TET C1 1 1.859 1.952 1.609 - 1TET O1 2 1.975 1.916 1.634 - 1TET C2 3 1.747 1.884 1.685 - 1TET C3 4 1.764 1.766 1.767 - 1TET C4 5 1.660 1.705 1.840 - 1TET C5 6 1.534 1.769 1.834 - 1TET C6 7 1.422 1.718 1.908 - 1TET C7 8 1.349 1.798 1.995 - 1TET C8 9 1.220 1.756 2.042 - 1TET C9 10 1.170 1.627 2.016 - 1TET O2 11 1.054 1.570 2.060 - 1TET C10 12 0.942 1.658 2.076 - 1TET C11 13 1.257 1.540 1.942 - 1TET C12 14 1.376 1.591 1.887 - 1TET C13 15 1.397 1.934 2.029 - 1TET C14 16 1.306 2.047 2.033 - 1TET C15 17 1.342 2.168 2.080 - 1TET C16 18 1.475 2.185 2.118 - 1TET C17 19 1.574 2.087 2.121 - 1TET C18 20 1.531 1.960 2.068 - 1TET C19 21 1.712 2.117 2.184 - 1TET N1 22 1.808 2.137 2.077 - 1TET C20 23 1.753 2.003 2.273 - 1TET C21 24 1.514 1.881 1.751 - 1TET C22 25 1.620 1.939 1.676 - 1TET H1 26 1.861 1.718 1.771 - 1TET H2 27 1.673 1.615 1.900 - 1TET H3 28 1.170 1.818 2.116 - 1TET H4 29 0.948 1.707 2.173 - 1TET H5 30 0.849 1.601 2.064 - 1TET H6 31 0.938 1.728 1.992 - 1TET H7 32 1.227 1.436 1.932 - 1TET H8 33 1.441 1.537 1.820 - 1TET H9 34 1.202 2.032 2.005 - 1TET H10 35 1.276 2.255 2.079 - 1TET H11 36 1.495 2.288 2.146 - 1TET H12 37 1.603 1.880 2.073 - 1TET H13 38 1.699 2.211 2.238 - 1TET H14 39 1.778 2.101 1.987 - 1TET H15 40 1.682 1.993 2.357 - 1TET H16 41 1.849 2.031 2.318 - 1TET H17 42 1.768 1.904 2.230 - 1TET H18 43 1.416 1.927 1.738 - 1TET H19 44 1.599 2.030 1.621 - 2TET C23 45 1.894 2.244 2.070 - 2TET O3 46 1.923 2.299 2.176 - 2TET C24 47 1.971 2.278 1.951 - 2TET C25 48 2.008 2.408 1.915 - 2TET C26 49 2.068 2.434 1.793 - 2TET C27 50 2.117 2.337 1.715 - 2TET C28 51 2.185 2.375 1.595 - 2TET C29 52 2.316 2.323 1.551 - 2TET C30 53 2.373 2.367 1.431 - 2TET C31 54 2.305 2.444 1.339 - 2TET O4 55 2.369 2.471 1.223 - 2TET C32 56 2.299 2.544 1.122 - 2TET C33 57 2.176 2.484 1.375 - 2TET C34 58 2.111 2.453 1.501 - 2TET C35 59 2.391 2.230 1.637 - 2TET C36 60 2.417 2.101 1.590 - 2TET C37 61 2.486 2.008 1.665 - 2TET C38 62 2.520 2.040 1.794 - 2TET C39 63 2.494 2.165 1.850 - 2TET C40 64 2.425 2.262 1.774 - 2TET C41 65 2.551 2.193 1.987 - 2TET N2 66 2.467 2.292 2.053 - 2TET C42 67 2.694 2.247 1.976 - 2TET C43 68 2.094 2.202 1.756 - 2TET C44 69 2.013 2.171 1.866 - 2TET H20 70 1.980 2.491 1.979 - 2TET H21 71 2.074 2.541 1.776 - 2TET H22 72 2.468 2.323 1.405 - 2TET H23 73 2.275 2.642 1.165 - 2TET H24 74 2.208 2.492 1.091 - 2TET H25 75 2.366 2.558 1.037 - 2TET H26 76 2.110 2.538 1.309 - 2TET H27 77 2.006 2.475 1.514 - 2TET H28 78 2.377 2.086 1.491 - 2TET H29 79 2.502 1.910 1.622 - 2TET H30 80 2.564 1.963 1.857 - 2TET H31 81 2.398 2.361 1.812 - 2TET H32 82 2.551 2.098 2.041 - 2TET H33 83 2.407 2.353 1.997 - 2TET H34 84 2.743 2.255 2.074 - 2TET H35 85 2.687 2.346 1.931 - 2TET H36 86 2.750 2.180 1.909 - 2TET H37 87 2.135 2.120 1.698 - 2TET H38 88 1.995 2.067 1.888 - 3TET C45 89 2.458 2.314 2.187 - 3TET O5 90 2.529 2.246 2.263 - 3TET C46 91 2.373 2.428 2.237 - 3TET C47 92 2.289 2.499 2.146 - 3TET C48 93 2.229 2.618 2.189 - 3TET C49 94 2.244 2.659 2.319 - 3TET C50 95 2.174 2.783 2.367 - 3TET C51 96 2.099 2.787 2.483 - 3TET C52 97 2.027 2.906 2.518 - 3TET C53 98 2.034 3.022 2.437 - 3TET O6 99 1.977 3.142 2.474 - 3TET C54 100 1.864 3.138 2.571 - 3TET C55 101 2.105 3.010 2.315 - 3TET C56 102 2.175 2.895 2.279 - 3TET C57 103 2.073 2.673 2.577 - 3TET C58 104 2.120 2.687 2.707 - 3TET C59 105 2.099 2.588 2.800 - 3TET C60 106 2.040 2.469 2.760 - 3TET C61 107 1.999 2.445 2.626 - 3TET C62 108 2.011 2.555 2.541 - 3TET C63 109 1.912 2.322 2.591 - 3TET N3 110 1.982 2.240 2.490 - 3TET C64 111 1.783 2.364 2.529 - 3TET C65 112 2.325 2.582 2.408 - 3TET C66 113 2.383 2.467 2.364 - 3TET H39 114 2.281 2.477 2.041 - 3TET H40 115 2.159 2.674 2.128 - 3TET H41 116 1.974 2.906 2.612 - 3TET H42 117 1.808 3.233 2.571 - 3TET H43 118 1.896 3.121 2.674 - 3TET H44 119 1.796 3.057 2.546 - 3TET H45 120 2.096 3.101 2.255 - 3TET H46 121 2.238 2.900 2.190 - 3TET H47 122 2.177 2.776 2.737 - 3TET H48 123 2.120 2.598 2.907 - 3TET H49 124 2.021 2.390 2.831 - 3TET H50 125 1.982 2.536 2.438 - 3TET H51 126 1.893 2.268 2.684 - 3TET H52 127 1.992 2.278 2.396 - 3TET H53 128 1.718 2.277 2.521 - 3TET H54 129 1.796 2.409 2.429 - 3TET H55 130 1.733 2.444 2.584 - 3TET H56 131 2.337 2.605 2.514 - 3TET H57 132 2.438 2.406 2.435 - 4TET C67 133 2.055 2.127 2.519 - 4TET O7 134 2.056 2.079 2.631 - 4TET C68 135 2.127 2.062 2.414 - 4TET C69 136 2.149 2.125 2.292 - 4TET C70 137 2.214 2.053 2.190 - 4TET C71 138 2.263 1.924 2.204 - 4TET C72 139 2.315 1.856 2.074 - 4TET C73 140 2.435 1.782 2.067 - 4TET C74 141 2.477 1.723 1.948 - 4TET C75 142 2.397 1.733 1.839 - 4TET O8 143 2.415 1.666 1.720 - 4TET C76 144 2.544 1.606 1.696 - 4TET C77 145 2.274 1.794 1.849 - 4TET C78 146 2.231 1.852 1.966 - 4TET C79 147 2.522 1.757 2.186 - 4TET C80 148 2.560 1.628 2.228 - 4TET C81 149 2.655 1.610 2.328 - 4TET C82 150 2.711 1.719 2.395 - 4TET C83 151 2.673 1.848 2.363 - 4TET C84 152 2.580 1.864 2.259 - 4TET C85 153 2.738 1.965 2.432 - 4TET N4 154 2.641 2.063 2.475 - 4TET C86 155 2.835 2.037 2.338 - 4TET C87 156 2.242 1.855 2.326 - 4TET C88 157 2.170 1.927 2.430 - 4TET H58 158 2.128 2.229 2.266 - 4TET H59 159 2.226 2.101 2.093 - 4TET H60 160 2.569 1.664 1.952 - 4TET H61 161 2.540 1.505 1.738 - 4TET H62 162 2.632 1.661 1.732 - 4TET H63 163 2.555 1.593 1.588 - 4TET H64 164 2.207 1.797 1.764 - 4TET H65 165 2.136 1.904 1.976 - 4TET H66 166 2.516 1.543 2.177 - 4TET H67 167 2.681 1.508 2.352 - 4TET H68 168 2.785 1.691 2.470 - 4TET H69 169 2.541 1.962 2.235 - 4TET H70 170 2.787 1.925 2.521 - 4TET H71 171 2.585 2.116 2.408 - 4TET H72 172 2.773 2.080 2.261 - 4TET H73 173 2.901 1.967 2.287 - 4TET H74 174 2.895 2.112 2.391 - 4TET H75 175 2.269 1.750 2.336 - 4TET H76 176 2.166 1.871 2.522 - 5CAP C89 177 1.932 2.098 1.437 - 5CAP O9 178 1.823 2.040 1.512 - 5CAP H77 179 1.899 2.134 1.339 - 5CAP H78 180 2.017 2.028 1.426 - 5CAP H79 181 1.972 2.181 1.495 - 6CAP C90 182 2.586 2.271 2.840 - 6CAP C91 183 2.482 2.233 2.747 - 6CAP C92 184 2.385 2.348 2.738 - 6CAP C93 185 2.398 2.119 2.813 - 6CAP O10 186 2.536 2.198 2.618 - 6CAP C94 187 2.613 2.086 2.605 - 6CAP O11 188 2.664 2.021 2.693 - 6CAP H80 189 2.558 2.315 2.936 - 6CAP H81 190 2.653 2.343 2.792 - 6CAP H82 191 2.649 2.184 2.861 - 6CAP H83 192 2.325 2.326 2.648 - 6CAP H84 193 2.449 2.436 2.727 - 6CAP H85 194 2.323 2.351 2.827 - 6CAP H86 195 2.464 2.031 2.824 - 6CAP H87 196 2.353 2.148 2.908 - 6CAP H88 197 2.309 2.092 2.756 - 4.32399 4.32399 4.32399 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 57800.0 - 197 - 1TET C1 1 1.232 1.994 1.492 - 1TET O1 2 1.128 1.945 1.444 - 1TET C2 3 1.237 2.030 1.634 - 1TET C3 4 1.122 2.024 1.725 - 1TET C4 5 1.133 2.048 1.860 - 1TET C5 6 1.253 2.101 1.911 - 1TET C6 7 1.262 2.134 2.056 - 1TET C7 8 1.358 2.080 2.143 - 1TET C8 9 1.345 2.111 2.280 - 1TET C9 10 1.239 2.186 2.335 - 1TET O2 11 1.213 2.203 2.471 - 1TET C10 12 1.315 2.189 2.566 - 1TET C11 13 1.149 2.245 2.244 - 1TET C12 14 1.158 2.208 2.109 - 1TET C13 15 1.466 1.992 2.102 - 1TET C14 16 1.440 1.876 2.020 - 1TET C15 17 1.544 1.798 1.973 - 1TET C16 18 1.675 1.829 2.017 - 1TET C17 19 1.699 1.936 2.106 - 1TET C18 20 1.595 2.018 2.145 - 1TET C19 21 1.842 1.963 2.157 - 1TET N1 22 1.926 2.016 2.045 - 1TET C20 23 1.917 1.842 2.211 - 1TET C21 24 1.367 2.112 1.823 - 1TET C22 25 1.361 2.068 1.690 - 1TET H1 26 1.027 1.996 1.679 - 1TET H2 27 1.041 2.041 1.916 - 1TET H3 28 1.420 2.077 2.349 - 1TET H4 29 1.395 2.262 2.549 - 1TET H5 30 1.369 2.094 2.552 - 1TET H6 31 1.277 2.194 2.669 - 1TET H7 32 1.064 2.306 2.269 - 1TET H8 33 1.082 2.230 2.035 - 1TET H9 34 1.339 1.850 1.993 - 1TET H10 35 1.522 1.711 1.912 - 1TET H11 36 1.760 1.774 1.978 - 1TET H12 37 1.620 2.105 2.206 - 1TET H13 38 1.839 2.033 2.240 - 1TET H14 39 1.952 1.947 1.975 - 1TET H15 40 1.858 1.807 2.296 - 1TET H16 41 2.021 1.862 2.237 - 1TET H17 42 1.925 1.764 2.134 - 1TET H18 43 1.462 2.136 1.869 - 1TET H19 44 1.456 2.075 1.639 - 2TET C23 45 1.970 2.147 2.035 - 2TET O3 46 1.942 2.223 2.128 - 2TET C24 47 2.058 2.180 1.917 - 2TET C25 48 2.050 2.299 1.851 - 2TET C26 49 2.126 2.327 1.730 - 2TET C27 50 2.200 2.222 1.673 - 2TET C28 51 2.270 2.246 1.546 - 2TET C29 52 2.411 2.207 1.527 - 2TET C30 53 2.471 2.233 1.406 - 2TET C31 54 2.410 2.314 1.308 - 2TET O4 55 2.461 2.349 1.186 - 2TET C32 56 2.599 2.328 1.161 - 2TET C33 57 2.274 2.347 1.324 - 2TET C34 58 2.205 2.311 1.444 - 2TET C35 59 2.485 2.137 1.629 - 2TET C36 60 2.557 2.016 1.602 - 2TET C37 61 2.631 1.948 1.701 - 2TET C38 62 2.647 2.002 1.829 - 2TET C39 63 2.580 2.121 1.860 - 2TET C40 64 2.500 2.186 1.760 - 2TET C41 65 2.608 2.175 1.996 - 2TET N2 66 2.503 2.269 2.033 - 2TET C42 67 2.739 2.251 1.994 - 2TET C43 68 2.213 2.097 1.743 - 2TET C44 69 2.136 2.079 1.860 - 2TET H20 70 1.981 2.373 1.891 - 2TET H21 71 2.107 2.422 1.681 - 2TET H22 72 2.576 2.204 1.396 - 2TET H23 73 2.631 2.224 1.158 - 2TET H24 74 2.660 2.381 1.236 - 2TET H25 75 2.610 2.371 1.061 - 2TET H26 76 2.220 2.391 1.240 - 2TET H27 77 2.099 2.331 1.455 - 2TET H28 78 2.557 1.979 1.500 - 2TET H29 79 2.687 1.857 1.682 - 2TET H30 80 2.715 1.948 1.893 - 2TET H31 81 2.449 2.279 1.780 - 2TET H32 82 2.624 2.095 2.069 - 2TET H33 83 2.438 2.300 1.961 - 2TET H34 84 2.766 2.281 2.095 - 2TET H35 85 2.728 2.337 1.927 - 2TET H36 86 2.810 2.173 1.962 - 2TET H37 87 2.265 2.012 1.703 - 2TET H38 88 2.145 1.985 1.913 - 3TET C45 89 2.472 2.301 2.162 - 3TET O5 90 2.534 2.257 2.259 - 3TET C46 91 2.360 2.396 2.181 - 3TET C47 92 2.333 2.442 2.314 - 3TET C48 93 2.235 2.537 2.339 - 3TET C49 94 2.155 2.587 2.233 - 3TET C50 95 2.053 2.695 2.247 - 3TET C51 96 1.965 2.698 2.355 - 3TET C52 97 1.873 2.801 2.361 - 3TET C53 98 1.854 2.901 2.260 - 3TET O6 99 1.754 2.997 2.256 - 3TET C54 100 1.720 3.049 2.387 - 3TET C55 101 1.932 2.885 2.148 - 3TET C56 102 2.035 2.793 2.149 - 3TET C57 103 1.961 2.589 2.463 - 3TET C58 104 1.968 2.633 2.598 - 3TET C59 105 1.952 2.544 2.701 - 3TET C60 106 1.927 2.414 2.671 - 3TET C61 107 1.927 2.361 2.537 - 3TET C62 108 1.947 2.454 2.431 - 3TET C63 109 1.888 2.219 2.502 - 3TET N3 110 1.996 2.157 2.416 - 3TET C64 111 1.758 2.212 2.431 - 3TET C65 112 2.180 2.530 2.103 - 3TET C66 113 2.281 2.439 2.072 - 3TET H39 114 2.391 2.395 2.393 - 3TET H40 115 2.219 2.579 2.438 - 3TET H41 116 1.800 2.797 2.442 - 3TET H42 117 1.812 3.068 2.442 - 3TET H43 118 1.664 2.979 2.451 - 3TET H44 119 1.656 3.136 2.378 - 3TET H45 120 1.919 2.952 2.063 - 3TET H46 121 2.107 2.791 2.068 - 3TET H47 122 1.982 2.739 2.611 - 3TET H48 123 1.958 2.581 2.803 - 3TET H49 124 1.913 2.343 2.753 - 3TET H50 125 1.956 2.420 2.329 - 3TET H51 126 1.886 2.161 2.595 - 3TET H52 127 2.000 2.188 2.318 - 3TET H53 128 1.732 2.107 2.416 - 3TET H54 129 1.776 2.253 2.330 - 3TET H55 130 1.677 2.262 2.483 - 3TET H56 131 2.117 2.562 2.019 - 3TET H57 132 2.295 2.403 1.971 - 4TET C67 133 2.091 2.076 2.467 - 4TET O7 134 2.087 2.043 2.587 - 4TET C68 135 2.202 2.013 2.383 - 4TET C69 136 2.270 1.896 2.427 - 4TET C70 137 2.361 1.832 2.342 - 4TET C71 138 2.388 1.887 2.215 - 4TET C72 139 2.472 1.816 2.119 - 4TET C73 140 2.591 1.758 2.154 - 4TET C74 141 2.662 1.687 2.053 - 4TET C75 142 2.613 1.661 1.922 - 4TET O8 143 2.700 1.597 1.840 - 4TET C76 144 2.647 1.535 1.720 - 4TET C77 145 2.487 1.717 1.892 - 4TET C78 146 2.426 1.795 1.990 - 4TET C79 147 2.661 1.779 2.291 - 4TET C80 148 2.706 1.674 2.371 - 4TET C81 149 2.764 1.695 2.502 - 4TET C82 150 2.783 1.824 2.546 - 4TET C83 151 2.750 1.933 2.460 - 4TET C84 152 2.685 1.906 2.339 - 4TET C85 153 2.770 2.075 2.508 - 4TET N4 154 2.637 2.142 2.513 - 4TET C86 155 2.846 2.153 2.399 - 4TET C87 156 2.328 2.004 2.180 - 4TET C88 157 2.230 2.065 2.257 - 4TET H58 158 2.247 1.849 2.523 - 4TET H59 159 2.403 1.737 2.372 - 4TET H60 160 2.763 1.656 2.077 - 4TET H61 161 2.601 1.610 1.656 - 4TET H62 162 2.575 1.458 1.749 - 4TET H63 163 2.728 1.493 1.659 - 4TET H64 164 2.449 1.707 1.791 - 4TET H65 165 2.331 1.832 1.955 - 4TET H66 166 2.687 1.571 2.340 - 4TET H67 167 2.795 1.610 2.562 - 4TET H68 168 2.831 1.833 2.643 - 4TET H69 169 2.653 1.995 2.286 - 4TET H70 170 2.825 2.081 2.603 - 4TET H71 171 2.597 2.186 2.430 - 4TET H72 172 2.839 2.255 2.434 - 4TET H73 173 2.787 2.161 2.306 - 4TET H74 174 2.944 2.110 2.373 - 4TET H75 175 2.354 2.061 2.091 - 4TET H76 176 2.176 2.153 2.225 - 5CAP C89 177 1.366 1.958 1.293 - 5CAP O9 178 1.347 2.012 1.423 - 5CAP H77 179 1.421 2.023 1.225 - 5CAP H78 180 1.272 1.933 1.241 - 5CAP H79 181 1.423 1.865 1.303 - 6CAP C90 182 2.498 2.399 2.830 - 6CAP C91 183 2.396 2.325 2.739 - 6CAP C92 184 2.288 2.427 2.687 - 6CAP C93 185 2.322 2.215 2.826 - 6CAP O10 186 2.459 2.266 2.624 - 6CAP C94 187 2.569 2.182 2.630 - 6CAP O11 188 2.627 2.141 2.732 - 6CAP H80 189 2.443 2.449 2.910 - 6CAP H81 190 2.559 2.473 2.779 - 6CAP H82 191 2.563 2.326 2.881 - 6CAP H83 192 2.230 2.469 2.771 - 6CAP H84 193 2.219 2.372 2.622 - 6CAP H85 194 2.341 2.506 2.634 - 6CAP H86 195 2.254 2.256 2.901 - 6CAP H87 196 2.249 2.160 2.766 - 6CAP H88 197 2.398 2.150 2.869 - 4.31780 4.31780 4.31780 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58800.0 - 197 - 1TET C1 1 1.875 2.503 1.742 - 1TET O1 2 1.944 2.545 1.829 - 1TET C2 3 1.737 2.469 1.781 - 1TET C3 4 1.661 2.384 1.693 - 1TET C4 5 1.529 2.356 1.719 - 1TET C5 6 1.468 2.389 1.842 - 1TET C6 7 1.330 2.351 1.878 - 1TET C7 8 1.290 2.304 2.007 - 1TET C8 9 1.155 2.270 2.021 - 1TET C9 10 1.059 2.263 1.916 - 1TET O2 11 0.933 2.225 1.948 - 1TET C10 12 0.843 2.195 1.838 - 1TET C11 13 1.108 2.292 1.790 - 1TET C12 14 1.237 2.339 1.773 - 1TET C13 15 1.373 2.305 2.126 - 1TET C14 16 1.345 2.388 2.237 - 1TET C15 17 1.429 2.388 2.354 - 1TET C16 18 1.535 2.295 2.354 - 1TET C17 19 1.559 2.206 2.247 - 1TET C18 20 1.477 2.204 2.136 - 1TET C19 21 1.671 2.099 2.265 - 1TET N1 22 1.761 2.107 2.157 - 1TET C20 23 1.623 1.959 2.278 - 1TET C21 24 1.546 2.475 1.928 - 1TET C22 25 1.674 2.520 1.894 - 1TET H1 26 1.705 2.345 1.601 - 1TET H2 27 1.464 2.295 1.656 - 1TET H3 28 1.121 2.242 2.120 - 1TET H4 29 0.770 2.123 1.875 - 1TET H5 30 0.883 2.156 1.744 - 1TET H6 31 0.780 2.281 1.810 - 1TET H7 32 1.044 2.300 1.703 - 1TET H8 33 1.260 2.360 1.669 - 1TET H9 34 1.257 2.452 2.242 - 1TET H10 35 1.408 2.449 2.442 - 1TET H11 36 1.603 2.300 2.439 - 1TET H12 37 1.487 2.126 2.062 - 1TET H13 38 1.726 2.128 2.356 - 1TET H14 39 1.718 2.128 2.067 - 1TET H15 40 1.582 1.916 2.186 - 1TET H16 41 1.547 1.957 2.357 - 1TET H17 42 1.708 1.898 2.308 - 1TET H18 43 1.503 2.515 2.019 - 1TET H19 44 1.722 2.590 1.962 - 2TET C23 45 1.891 2.054 2.147 - 2TET O3 46 1.950 2.014 2.246 - 2TET C24 47 1.955 2.045 2.012 - 2TET C25 48 1.916 2.134 1.906 - 2TET C26 49 1.971 2.129 1.774 - 2TET C27 50 2.064 2.029 1.746 - 2TET C28 51 2.096 2.003 1.609 - 2TET C29 52 2.225 1.977 1.568 - 2TET C30 53 2.248 1.958 1.433 - 2TET C31 54 2.142 1.958 1.346 - 2TET O4 55 2.162 1.939 1.210 - 2TET C32 56 2.286 1.888 1.156 - 2TET C33 57 2.011 1.980 1.386 - 2TET C34 58 1.988 2.005 1.519 - 2TET C35 59 2.349 2.000 1.650 - 2TET C36 60 2.457 1.911 1.649 - 2TET C37 61 2.576 1.938 1.726 - 2TET C38 62 2.587 2.057 1.800 - 2TET C39 63 2.482 2.149 1.800 - 2TET C40 64 2.369 2.118 1.723 - 2TET C41 65 2.496 2.262 1.896 - 2TET N2 66 2.375 2.264 1.974 - 2TET C42 67 2.525 2.397 1.817 - 2TET C43 68 2.106 1.942 1.849 - 2TET C44 69 2.049 1.946 1.976 - 2TET H20 70 1.837 2.208 1.913 - 2TET H21 71 1.951 2.204 1.699 - 2TET H22 72 2.352 1.954 1.401 - 2TET H23 73 2.291 1.884 1.046 - 2TET H24 74 2.295 1.783 1.186 - 2TET H25 75 2.372 1.948 1.187 - 2TET H26 76 1.931 1.976 1.312 - 2TET H27 77 1.888 2.014 1.560 - 2TET H28 78 2.454 1.825 1.583 - 2TET H29 79 2.658 1.867 1.722 - 2TET H30 80 2.672 2.071 1.865 - 2TET H31 81 2.286 2.188 1.722 - 2TET H32 82 2.587 2.245 1.954 - 2TET H33 83 2.282 2.260 1.931 - 2TET H34 84 2.446 2.417 1.744 - 2TET H35 85 2.623 2.390 1.768 - 2TET H36 86 2.523 2.477 1.892 - 2TET H37 87 2.161 1.850 1.831 - 2TET H38 88 2.073 1.876 2.055 - 3TET C45 89 2.371 2.296 2.112 - 3TET O5 90 2.479 2.314 2.172 - 3TET C46 91 2.247 2.320 2.184 - 3TET C47 92 2.132 2.352 2.110 - 3TET C48 93 2.022 2.401 2.177 - 3TET C49 94 2.020 2.435 2.315 - 3TET C50 95 1.904 2.493 2.383 - 3TET C51 96 1.858 2.458 2.513 - 3TET C52 97 1.748 2.525 2.561 - 3TET C53 98 1.685 2.624 2.490 - 3TET O6 99 1.570 2.670 2.538 - 3TET C54 100 1.490 2.762 2.456 - 3TET C55 101 1.723 2.652 2.359 - 3TET C56 102 1.833 2.589 2.304 - 3TET C57 103 1.919 2.365 2.609 - 3TET C58 104 1.946 2.402 2.745 - 3TET C59 105 1.998 2.312 2.832 - 3TET C60 106 2.018 2.180 2.793 - 3TET C61 107 1.997 2.138 2.660 - 3TET C62 108 1.942 2.232 2.569 - 3TET C63 109 2.024 2.003 2.621 - 3TET N3 110 2.121 2.004 2.513 - 3TET C64 111 1.911 1.926 2.559 - 3TET C65 112 2.137 2.399 2.386 - 3TET C66 113 2.248 2.343 2.324 - 3TET H39 114 2.126 2.336 2.003 - 3TET H40 115 1.939 2.425 2.113 - 3TET H41 116 1.709 2.509 2.661 - 3TET H42 117 1.458 2.717 2.361 - 3TET H43 118 1.538 2.856 2.427 - 3TET H44 119 1.399 2.792 2.509 - 3TET H45 120 1.678 2.725 2.292 - 3TET H46 121 1.850 2.615 2.201 - 3TET H47 122 1.944 2.504 2.780 - 3TET H48 123 2.007 2.351 2.934 - 3TET H49 124 2.061 2.115 2.869 - 3TET H50 125 1.918 2.202 2.468 - 3TET H51 126 2.054 1.945 2.709 - 3TET H52 127 2.086 2.002 2.418 - 3TET H53 128 1.833 1.919 2.635 - 3TET H54 129 1.937 1.823 2.531 - 3TET H55 130 1.864 1.982 2.478 - 3TET H56 131 2.143 2.423 2.492 - 3TET H57 132 2.334 2.316 2.384 - 4TET C67 133 2.253 1.970 2.532 - 4TET O7 134 2.289 1.964 2.651 - 4TET C68 135 2.335 1.933 2.422 - 4TET C69 136 2.300 1.961 2.289 - 4TET C70 137 2.381 1.921 2.182 - 4TET C71 138 2.504 1.851 2.201 - 4TET C72 139 2.580 1.797 2.087 - 4TET C73 140 2.718 1.804 2.085 - 4TET C74 141 2.787 1.731 1.987 - 4TET C75 142 2.721 1.652 1.892 - 4TET O8 143 2.773 1.600 1.777 - 4TET C76 144 2.914 1.580 1.766 - 4TET C77 145 2.585 1.656 1.894 - 4TET C78 146 2.514 1.722 1.997 - 4TET C79 147 2.797 1.889 2.176 - 4TET C80 148 2.905 1.832 2.245 - 4TET C81 149 2.991 1.913 2.325 - 4TET C82 150 2.966 2.053 2.339 - 4TET C83 151 2.861 2.114 2.279 - 4TET C84 152 2.777 2.032 2.192 - 4TET C85 153 2.819 2.258 2.315 - 4TET N4 154 2.683 2.250 2.378 - 4TET C86 155 2.823 2.347 2.193 - 4TET C87 156 2.540 1.829 2.333 - 4TET C88 157 2.460 1.868 2.443 - 4TET H58 158 2.206 2.006 2.257 - 4TET H59 159 2.358 1.943 2.078 - 4TET H60 160 2.894 1.754 1.980 - 4TET H61 161 2.947 1.516 1.848 - 4TET H62 162 2.961 1.678 1.768 - 4TET H63 163 2.945 1.529 1.674 - 4TET H64 164 2.531 1.594 1.823 - 4TET H65 165 2.409 1.702 2.011 - 4TET H66 166 2.927 1.725 2.242 - 4TET H67 167 3.073 1.879 2.387 - 4TET H68 168 3.034 2.115 2.395 - 4TET H69 169 2.691 2.081 2.151 - 4TET H70 170 2.896 2.304 2.378 - 4TET H71 171 2.598 2.264 2.323 - 4TET H72 172 2.794 2.448 2.223 - 4TET H73 173 2.751 2.318 2.115 - 4TET H74 174 2.923 2.352 2.147 - 4TET H75 175 2.629 1.766 2.342 - 4TET H76 176 2.484 1.831 2.542 - 5CAP C89 177 2.046 2.515 1.567 - 5CAP O9 178 1.919 2.471 1.613 - 5CAP H77 179 2.043 2.533 1.459 - 5CAP H78 180 2.132 2.452 1.592 - 5CAP H79 181 2.073 2.609 1.616 - 6CAP C90 182 2.579 2.366 2.767 - 6CAP C91 183 2.498 2.251 2.686 - 6CAP C92 184 2.353 2.279 2.690 - 6CAP C93 185 2.523 2.118 2.750 - 6CAP O10 186 2.535 2.254 2.548 - 6CAP C94 187 2.663 2.235 2.512 - 6CAP O11 188 2.760 2.215 2.582 - 6CAP H80 189 2.673 2.330 2.806 - 6CAP H81 190 2.527 2.396 2.859 - 6CAP H82 191 2.593 2.460 2.712 - 6CAP H83 192 2.302 2.209 2.625 - 6CAP H84 193 2.337 2.382 2.659 - 6CAP H85 194 2.322 2.271 2.795 - 6CAP H86 195 2.515 2.037 2.677 - 6CAP H87 196 2.621 2.113 2.799 - 6CAP H88 197 2.451 2.094 2.829 - 4.33552 4.33552 4.33552 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 59200.0 - 197 - 1TET C1 1 1.246 1.955 1.490 - 1TET O1 2 1.133 1.946 1.448 - 1TET C2 3 1.257 2.003 1.628 - 1TET C3 4 1.147 2.015 1.713 - 1TET C4 5 1.160 2.061 1.840 - 1TET C5 6 1.286 2.099 1.894 - 1TET C6 7 1.291 2.150 2.039 - 1TET C7 8 1.395 2.129 2.136 - 1TET C8 9 1.396 2.214 2.252 - 1TET C9 10 1.294 2.306 2.280 - 1TET O2 11 1.283 2.377 2.398 - 1TET C10 12 1.357 2.324 2.505 - 1TET C11 13 1.195 2.322 2.183 - 1TET C12 14 1.193 2.245 2.066 - 1TET C13 15 1.489 2.019 2.112 - 1TET C14 16 1.444 1.895 2.064 - 1TET C15 17 1.523 1.780 2.065 - 1TET C16 18 1.656 1.788 2.111 - 1TET C17 19 1.707 1.909 2.161 - 1TET C18 20 1.619 2.022 2.164 - 1TET C19 21 1.859 1.920 2.199 - 1TET N1 22 1.923 1.963 2.070 - 1TET C20 23 1.919 1.792 2.252 - 1TET C21 24 1.399 2.092 1.806 - 1TET C22 25 1.381 2.042 1.681 - 1TET H1 26 1.049 1.997 1.673 - 1TET H2 27 1.071 2.046 1.901 - 1TET H3 28 1.476 2.202 2.324 - 1TET H4 29 1.333 2.380 2.596 - 1TET H5 30 1.465 2.337 2.490 - 1TET H6 31 1.335 2.219 2.523 - 1TET H7 32 1.122 2.402 2.198 - 1TET H8 33 1.113 2.259 1.992 - 1TET H9 34 1.343 1.882 2.026 - 1TET H10 35 1.481 1.687 2.027 - 1TET H11 36 1.712 1.696 2.109 - 1TET H12 37 1.659 2.114 2.205 - 1TET H13 38 1.874 1.997 2.275 - 1TET H14 39 1.950 1.893 2.001 - 1TET H15 40 1.900 1.710 2.182 - 1TET H16 41 1.874 1.764 2.348 - 1TET H17 42 2.027 1.801 2.262 - 1TET H18 43 1.489 2.125 1.856 - 1TET H19 44 1.470 2.029 1.620 - 2TET C23 45 1.967 2.095 2.041 - 2TET O3 46 1.951 2.181 2.128 - 2TET C24 47 2.032 2.122 1.913 - 2TET C25 48 2.032 2.254 1.858 - 2TET C26 49 2.101 2.274 1.735 - 2TET C27 50 2.170 2.174 1.666 - 2TET C28 51 2.247 2.211 1.542 - 2TET C29 52 2.384 2.194 1.523 - 2TET C30 53 2.446 2.240 1.400 - 2TET C31 54 2.368 2.300 1.303 - 2TET O4 55 2.414 2.354 1.183 - 2TET C32 56 2.526 2.439 1.204 - 2TET C33 57 2.232 2.313 1.320 - 2TET C34 58 2.178 2.278 1.438 - 2TET C35 59 2.475 2.127 1.620 - 2TET C36 60 2.545 2.012 1.599 - 2TET C37 61 2.623 1.956 1.698 - 2TET C38 62 2.636 2.016 1.820 - 2TET C39 63 2.571 2.131 1.847 - 2TET C40 64 2.493 2.191 1.742 - 2TET C41 65 2.610 2.218 1.968 - 2TET N2 66 2.490 2.273 2.019 - 2TET C42 67 2.720 2.323 1.938 - 2TET C43 68 2.177 2.048 1.725 - 2TET C44 69 2.102 2.016 1.842 - 2TET H20 70 1.973 2.339 1.889 - 2TET H21 71 2.099 2.374 1.694 - 2TET H22 72 2.551 2.226 1.374 - 2TET H23 73 2.617 2.380 1.205 - 2TET H24 74 2.526 2.495 1.298 - 2TET H25 75 2.535 2.503 1.115 - 2TET H26 76 2.165 2.346 1.241 - 2TET H27 77 2.071 2.288 1.450 - 2TET H28 78 2.531 1.960 1.505 - 2TET H29 79 2.666 1.856 1.690 - 2TET H30 80 2.696 1.964 1.894 - 2TET H31 81 2.454 2.292 1.756 - 2TET H32 82 2.662 2.156 2.041 - 2TET H33 83 2.419 2.293 1.948 - 2TET H34 84 2.756 2.376 2.027 - 2TET H35 85 2.679 2.395 1.867 - 2TET H36 86 2.810 2.277 1.895 - 2TET H37 87 2.235 1.969 1.678 - 2TET H38 88 2.094 1.916 1.880 - 3TET C45 89 2.466 2.307 2.153 - 3TET O5 90 2.554 2.274 2.231 - 3TET C46 91 2.351 2.384 2.198 - 3TET C47 92 2.338 2.445 2.326 - 3TET C48 93 2.231 2.533 2.353 - 3TET C49 94 2.135 2.566 2.257 - 3TET C50 95 2.036 2.680 2.273 - 3TET C51 96 1.949 2.698 2.384 - 3TET C52 97 1.867 2.812 2.391 - 3TET C53 98 1.865 2.907 2.290 - 3TET O6 99 1.768 2.999 2.302 - 3TET C54 100 1.628 2.954 2.276 - 3TET C55 101 1.941 2.888 2.179 - 3TET C56 102 2.026 2.773 2.176 - 3TET C57 103 1.941 2.598 2.493 - 3TET C58 104 1.944 2.642 2.627 - 3TET C59 105 1.941 2.543 2.731 - 3TET C60 106 1.935 2.407 2.697 - 3TET C61 107 1.927 2.361 2.566 - 3TET C62 108 1.935 2.459 2.464 - 3TET C63 109 1.918 2.214 2.532 - 3TET N3 110 2.038 2.171 2.460 - 3TET C64 111 1.789 2.177 2.457 - 3TET C65 112 2.136 2.493 2.138 - 3TET C66 113 2.244 2.410 2.111 - 3TET H39 114 2.410 2.430 2.405 - 3TET H40 115 2.218 2.593 2.443 - 3TET H41 116 1.807 2.836 2.478 - 3TET H42 117 1.599 2.872 2.342 - 3TET H43 118 1.621 2.921 2.171 - 3TET H44 119 1.563 3.041 2.283 - 3TET H45 120 1.941 2.963 2.100 - 3TET H46 121 2.094 2.774 2.091 - 3TET H47 122 1.963 2.748 2.641 - 3TET H48 123 1.955 2.577 2.834 - 3TET H49 124 1.935 2.339 2.781 - 3TET H50 125 1.930 2.422 2.361 - 3TET H51 126 1.907 2.164 2.627 - 3TET H52 127 2.052 2.208 2.367 - 3TET H53 128 1.697 2.205 2.509 - 3TET H54 129 1.780 2.068 2.448 - 3TET H55 130 1.788 2.234 2.364 - 3TET H56 131 2.058 2.505 2.063 - 3TET H57 132 2.246 2.357 2.015 - 4TET C67 133 2.114 2.063 2.485 - 4TET O7 134 2.102 2.005 2.593 - 4TET C68 135 2.210 2.006 2.389 - 4TET C69 136 2.277 1.886 2.419 - 4TET C70 137 2.359 1.823 2.321 - 4TET C71 138 2.384 1.886 2.196 - 4TET C72 139 2.474 1.822 2.096 - 4TET C73 140 2.601 1.768 2.130 - 4TET C74 141 2.669 1.698 2.023 - 4TET C75 142 2.616 1.682 1.898 - 4TET O8 143 2.675 1.621 1.789 - 4TET C76 144 2.815 1.581 1.803 - 4TET C77 145 2.490 1.731 1.875 - 4TET C78 146 2.420 1.804 1.970 - 4TET C79 147 2.664 1.785 2.263 - 4TET C80 148 2.713 1.677 2.333 - 4TET C81 149 2.773 1.699 2.454 - 4TET C82 150 2.800 1.831 2.502 - 4TET C83 151 2.746 1.943 2.436 - 4TET C84 152 2.680 1.920 2.313 - 4TET C85 153 2.751 2.075 2.498 - 4TET N4 154 2.624 2.144 2.511 - 4TET C86 155 2.844 2.166 2.414 - 4TET C87 156 2.321 2.005 2.167 - 4TET C88 157 2.226 2.062 2.260 - 4TET H58 158 2.244 1.837 2.510 - 4TET H59 159 2.403 1.725 2.338 - 4TET H60 160 2.768 1.656 2.042 - 4TET H61 161 2.851 1.570 1.701 - 4TET H62 162 2.819 1.485 1.853 - 4TET H63 163 2.877 1.657 1.851 - 4TET H64 164 2.445 1.728 1.776 - 4TET H65 165 2.318 1.834 1.946 - 4TET H66 166 2.706 1.575 2.297 - 4TET H67 167 2.807 1.619 2.518 - 4TET H68 168 2.854 1.836 2.596 - 4TET H69 169 2.627 1.996 2.256 - 4TET H70 170 2.790 2.065 2.600 - 4TET H71 171 2.561 2.146 2.431 - 4TET H72 172 2.809 2.163 2.311 - 4TET H73 173 2.949 2.140 2.425 - 4TET H74 174 2.832 2.273 2.438 - 4TET H75 175 2.329 2.051 2.068 - 4TET H76 176 2.166 2.146 2.228 - 5CAP C89 177 1.335 1.853 1.295 - 5CAP O9 178 1.358 1.905 1.424 - 5CAP H77 179 1.279 1.928 1.237 - 5CAP H78 180 1.278 1.761 1.287 - 5CAP H79 181 1.433 1.836 1.248 - 6CAP C90 182 2.493 2.409 2.826 - 6CAP C91 183 2.398 2.319 2.742 - 6CAP C92 184 2.296 2.419 2.673 - 6CAP C93 185 2.323 2.216 2.828 - 6CAP O10 186 2.464 2.272 2.625 - 6CAP C94 187 2.568 2.183 2.632 - 6CAP O11 188 2.608 2.129 2.738 - 6CAP H80 189 2.543 2.482 2.762 - 6CAP H81 190 2.574 2.350 2.872 - 6CAP H82 191 2.440 2.458 2.909 - 6CAP H83 192 2.235 2.475 2.744 - 6CAP H84 193 2.233 2.358 2.609 - 6CAP H85 194 2.351 2.500 2.624 - 6CAP H86 195 2.267 2.146 2.764 - 6CAP H87 196 2.400 2.157 2.880 - 6CAP H88 197 2.253 2.258 2.900 - 4.31941 4.31941 4.31941 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 59600.0 - 197 - 1TET C1 1 1.909 1.960 1.560 - 1TET O1 2 2.000 1.878 1.529 - 1TET C2 3 1.805 1.910 1.654 - 1TET C3 4 1.824 1.787 1.727 - 1TET C4 5 1.716 1.731 1.806 - 1TET C5 6 1.602 1.806 1.815 - 1TET C6 7 1.487 1.741 1.878 - 1TET C7 8 1.403 1.811 1.971 - 1TET C8 9 1.297 1.737 2.025 - 1TET C9 10 1.272 1.601 1.990 - 1TET O2 11 1.167 1.533 2.052 - 1TET C10 12 1.171 1.390 2.054 - 1TET C11 13 1.358 1.540 1.901 - 1TET C12 14 1.469 1.608 1.851 - 1TET C13 15 1.426 1.947 2.016 - 1TET C14 16 1.329 2.046 2.007 - 1TET C15 17 1.348 2.177 2.057 - 1TET C16 18 1.465 2.201 2.127 - 1TET C17 19 1.566 2.105 2.145 - 1TET C18 20 1.544 1.979 2.085 - 1TET C19 21 1.698 2.137 2.211 - 1TET N1 22 1.795 2.166 2.106 - 1TET C20 23 1.747 2.023 2.292 - 1TET C21 24 1.585 1.927 1.749 - 1TET C22 25 1.688 1.979 1.673 - 1TET H1 26 1.915 1.728 1.715 - 1TET H2 27 1.727 1.634 1.854 - 1TET H3 28 1.228 1.787 2.093 - 1TET H4 29 1.086 1.358 2.116 - 1TET H5 30 1.263 1.342 2.090 - 1TET H6 31 1.153 1.349 1.955 - 1TET H7 32 1.341 1.435 1.880 - 1TET H8 33 1.532 1.564 1.776 - 1TET H9 34 1.238 2.029 1.950 - 1TET H10 35 1.277 2.257 2.039 - 1TET H11 36 1.472 2.301 2.168 - 1TET H12 37 1.626 1.908 2.084 - 1TET H13 38 1.680 2.220 2.280 - 1TET H14 39 1.773 2.145 2.008 - 1TET H15 40 1.675 1.999 2.372 - 1TET H16 41 1.836 2.059 2.344 - 1TET H17 42 1.770 1.931 2.238 - 1TET H18 43 1.487 1.970 1.764 - 1TET H19 44 1.675 2.078 1.628 - 2TET C23 45 1.878 2.278 2.109 - 2TET O3 46 1.897 2.346 2.209 - 2TET C24 47 1.948 2.315 1.985 - 2TET C25 48 1.954 2.444 1.943 - 2TET C26 49 2.018 2.471 1.818 - 2TET C27 50 2.082 2.366 1.745 - 2TET C28 51 2.139 2.390 1.615 - 2TET C29 52 2.256 2.329 1.567 - 2TET C30 53 2.300 2.357 1.438 - 2TET C31 54 2.236 2.448 1.356 - 2TET O4 55 2.292 2.470 1.231 - 2TET C32 56 2.299 2.604 1.182 - 2TET C33 57 2.117 2.511 1.410 - 2TET C34 58 2.078 2.486 1.538 - 2TET C35 59 2.338 2.230 1.648 - 2TET C36 60 2.338 2.097 1.602 - 2TET C37 61 2.409 1.997 1.680 - 2TET C38 62 2.471 2.031 1.804 - 2TET C39 63 2.471 2.163 1.846 - 2TET C40 64 2.406 2.263 1.767 - 2TET C41 65 2.537 2.205 1.974 - 2TET N2 66 2.455 2.304 2.036 - 2TET C42 67 2.677 2.259 1.940 - 2TET C43 68 2.082 2.235 1.800 - 2TET C44 69 2.016 2.211 1.916 - 2TET H20 70 1.913 2.528 1.999 - 2TET H21 71 2.026 2.571 1.777 - 2TET H22 72 2.388 2.304 1.402 - 2TET H23 73 2.393 2.621 1.128 - 2TET H24 74 2.286 2.678 1.262 - 2TET H25 75 2.220 2.622 1.107 - 2TET H26 76 2.049 2.570 1.348 - 2TET H27 77 1.987 2.537 1.567 - 2TET H28 78 2.297 2.067 1.506 - 2TET H29 79 2.416 1.900 1.633 - 2TET H30 80 2.524 1.955 1.860 - 2TET H31 81 2.425 2.365 1.798 - 2TET H32 82 2.546 2.118 2.039 - 2TET H33 83 2.399 2.368 1.981 - 2TET H34 84 2.743 2.179 1.903 - 2TET H35 85 2.723 2.290 2.033 - 2TET H36 86 2.675 2.345 1.873 - 2TET H37 87 2.120 2.149 1.745 - 2TET H38 88 2.015 2.111 1.958 - 3TET C45 89 2.435 2.310 2.173 - 3TET O5 90 2.499 2.244 2.253 - 3TET C46 91 2.350 2.418 2.227 - 3TET C47 92 2.244 2.474 2.155 - 3TET C48 93 2.173 2.583 2.202 - 3TET C49 94 2.195 2.635 2.328 - 3TET C50 95 2.120 2.755 2.381 - 3TET C51 96 2.078 2.771 2.515 - 3TET C52 97 2.036 2.897 2.562 - 3TET C53 98 2.041 3.015 2.477 - 3TET O6 99 2.013 3.132 2.536 - 3TET C54 100 1.892 3.186 2.485 - 3TET C55 101 2.070 2.995 2.348 - 3TET C56 102 2.116 2.869 2.299 - 3TET C57 103 2.070 2.654 2.603 - 3TET C58 104 2.117 2.660 2.733 - 3TET C59 105 2.109 2.550 2.823 - 3TET C60 106 2.052 2.430 2.778 - 3TET C61 107 2.003 2.418 2.655 - 3TET C62 108 2.013 2.531 2.565 - 3TET C63 109 1.920 2.298 2.619 - 3TET N3 110 1.992 2.233 2.506 - 3TET C64 111 1.777 2.346 2.584 - 3TET C65 112 2.298 2.570 2.407 - 3TET C66 113 2.373 2.460 2.359 - 3TET H39 114 2.226 2.439 2.054 - 3TET H40 115 2.099 2.638 2.145 - 3TET H41 116 2.009 2.904 2.667 - 3TET H42 117 1.869 3.280 2.537 - 3TET H43 118 1.806 3.121 2.497 - 3TET H44 119 1.907 3.207 2.378 - 3TET H45 120 2.073 3.078 2.277 - 3TET H46 121 2.143 2.869 2.194 - 3TET H47 122 2.159 2.754 2.767 - 3TET H48 123 2.146 2.552 2.925 - 3TET H49 124 2.043 2.349 2.850 - 3TET H50 125 1.976 2.530 2.462 - 3TET H51 126 1.910 2.228 2.703 - 3TET H52 127 1.987 2.285 2.418 - 3TET H53 128 1.780 2.407 2.492 - 3TET H54 129 1.734 2.408 2.662 - 3TET H55 130 1.722 2.252 2.570 - 3TET H56 131 2.314 2.595 2.510 - 3TET H57 132 2.449 2.414 2.421 - 4TET C67 133 2.053 2.113 2.515 - 4TET O7 134 2.029 2.045 2.615 - 4TET C68 135 2.126 2.049 2.404 - 4TET C69 136 2.146 2.115 2.280 - 4TET C70 137 2.194 2.043 2.169 - 4TET C71 138 2.236 1.913 2.186 - 4TET C72 139 2.288 1.842 2.069 - 4TET C73 140 2.413 1.767 2.063 - 4TET C74 141 2.433 1.693 1.946 - 4TET C75 142 2.345 1.682 1.841 - 4TET O8 143 2.361 1.611 1.724 - 4TET C76 144 2.493 1.608 1.671 - 4TET C77 145 2.228 1.758 1.845 - 4TET C78 146 2.201 1.840 1.957 - 4TET C79 147 2.510 1.767 2.172 - 4TET C80 148 2.570 1.644 2.209 - 4TET C81 149 2.661 1.632 2.312 - 4TET C82 150 2.709 1.745 2.373 - 4TET C83 151 2.663 1.871 2.337 - 4TET C84 152 2.562 1.881 2.243 - 4TET C85 153 2.715 1.989 2.409 - 4TET N4 154 2.609 2.073 2.466 - 4TET C86 155 2.796 2.079 2.313 - 4TET C87 156 2.236 1.858 2.318 - 4TET C88 157 2.182 1.928 2.421 - 4TET H58 158 2.104 2.214 2.265 - 4TET H59 159 2.200 2.087 2.070 - 4TET H60 160 2.526 1.641 1.928 - 4TET H61 161 2.488 1.574 1.567 - 4TET H62 162 2.549 1.541 1.737 - 4TET H63 163 2.527 1.711 1.672 - 4TET H64 164 2.162 1.764 1.759 - 4TET H65 165 2.112 1.901 1.963 - 4TET H66 166 2.544 1.551 2.160 - 4TET H67 167 2.692 1.533 2.337 - 4TET H68 168 2.775 1.735 2.459 - 4TET H69 169 2.529 1.982 2.223 - 4TET H70 170 2.788 1.955 2.485 - 4TET H71 171 2.543 2.115 2.401 - 4TET H72 172 2.865 2.020 2.253 - 4TET H73 173 2.848 2.151 2.376 - 4TET H74 174 2.728 2.133 2.245 - 4TET H75 175 2.281 1.760 2.336 - 4TET H76 176 2.173 1.874 2.514 - 5CAP C89 177 1.978 2.130 1.412 - 5CAP O9 178 1.904 2.089 1.525 - 5CAP H77 179 2.083 2.112 1.437 - 5CAP H78 180 1.963 2.237 1.402 - 5CAP H79 181 1.949 2.076 1.322 - 6CAP C90 182 2.605 2.270 2.850 - 6CAP C91 183 2.484 2.233 2.766 - 6CAP C92 184 2.384 2.351 2.758 - 6CAP C93 185 2.399 2.111 2.819 - 6CAP O10 186 2.515 2.202 2.628 - 6CAP C94 187 2.589 2.096 2.598 - 6CAP O11 188 2.658 2.032 2.679 - 6CAP H80 189 2.646 2.182 2.899 - 6CAP H81 190 2.564 2.334 2.930 - 6CAP H82 191 2.681 2.326 2.795 - 6CAP H83 192 2.311 2.323 2.681 - 6CAP H84 193 2.439 2.445 2.746 - 6CAP H85 194 2.333 2.358 2.855 - 6CAP H86 195 2.324 2.081 2.745 - 6CAP H87 196 2.472 2.034 2.846 - 6CAP H88 197 2.348 2.141 2.910 - 4.33267 4.33267 4.33267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60000.0 - 197 - 1TET C1 1 1.910 1.997 1.575 - 1TET O1 2 2.026 1.956 1.579 - 1TET C2 3 1.819 1.931 1.669 - 1TET C3 4 1.851 1.811 1.740 - 1TET C4 5 1.755 1.749 1.821 - 1TET C5 6 1.623 1.798 1.831 - 1TET C6 7 1.522 1.720 1.903 - 1TET C7 8 1.427 1.783 1.993 - 1TET C8 9 1.324 1.701 2.041 - 1TET C9 10 1.299 1.566 2.003 - 1TET O2 11 1.192 1.507 2.064 - 1TET C10 12 1.215 1.364 2.085 - 1TET C11 13 1.393 1.507 1.919 - 1TET C12 14 1.498 1.586 1.869 - 1TET C13 15 1.443 1.927 2.045 - 1TET C14 16 1.343 2.022 2.033 - 1TET C15 17 1.363 2.150 2.072 - 1TET C16 18 1.485 2.191 2.131 - 1TET C17 19 1.587 2.097 2.143 - 1TET C18 20 1.569 1.964 2.108 - 1TET C19 21 1.721 2.137 2.206 - 1TET N1 22 1.806 2.173 2.094 - 1TET C20 23 1.789 2.024 2.292 - 1TET C21 24 1.593 1.916 1.755 - 1TET C22 25 1.689 1.983 1.679 - 1TET H1 26 1.943 1.756 1.729 - 1TET H2 27 1.772 1.651 1.862 - 1TET H3 28 1.247 1.738 2.108 - 1TET H4 29 1.150 1.323 2.162 - 1TET H5 30 1.320 1.351 2.115 - 1TET H6 31 1.185 1.314 1.993 - 1TET H7 32 1.385 1.405 1.886 - 1TET H8 33 1.553 1.540 1.788 - 1TET H9 34 1.246 1.996 1.989 - 1TET H10 35 1.289 2.226 2.052 - 1TET H11 36 1.497 2.296 2.155 - 1TET H12 37 1.645 1.886 2.110 - 1TET H13 38 1.692 2.222 2.268 - 1TET H14 39 1.759 2.163 2.004 - 1TET H15 40 1.860 2.078 2.354 - 1TET H16 41 1.838 1.952 2.224 - 1TET H17 42 1.710 1.981 2.355 - 1TET H18 43 1.489 1.943 1.743 - 1TET H19 44 1.659 2.069 1.620 - 2TET C23 45 1.903 2.265 2.107 - 2TET O3 46 1.932 2.322 2.210 - 2TET C24 47 1.964 2.312 1.984 - 2TET C25 48 1.987 2.446 1.956 - 2TET C26 49 2.044 2.485 1.831 - 2TET C27 50 2.090 2.388 1.738 - 2TET C28 51 2.153 2.426 1.604 - 2TET C29 52 2.259 2.352 1.547 - 2TET C30 53 2.306 2.382 1.419 - 2TET C31 54 2.239 2.475 1.340 - 2TET O4 55 2.269 2.506 1.211 - 2TET C32 56 2.351 2.419 1.139 - 2TET C33 57 2.129 2.538 1.394 - 2TET C34 58 2.098 2.527 1.530 - 2TET C35 59 2.334 2.254 1.618 - 2TET C36 60 2.353 2.122 1.572 - 2TET C37 61 2.431 2.033 1.638 - 2TET C38 62 2.488 2.074 1.762 - 2TET C39 63 2.467 2.197 1.817 - 2TET C40 64 2.396 2.288 1.743 - 2TET C41 65 2.538 2.230 1.943 - 2TET N2 66 2.467 2.319 2.031 - 2TET C42 67 2.670 2.295 1.906 - 2TET C43 68 2.066 2.256 1.768 - 2TET C44 69 2.008 2.215 1.890 - 2TET H20 70 1.964 2.525 2.026 - 2TET H21 71 2.054 2.592 1.813 - 2TET H22 72 2.401 2.336 1.396 - 2TET H23 73 2.454 2.419 1.177 - 2TET H24 74 2.351 2.453 1.036 - 2TET H25 75 2.306 2.319 1.138 - 2TET H26 76 2.067 2.606 1.337 - 2TET H27 77 2.007 2.572 1.570 - 2TET H28 78 2.319 2.089 1.474 - 2TET H29 79 2.442 1.929 1.608 - 2TET H30 80 2.552 2.004 1.813 - 2TET H31 81 2.380 2.385 1.788 - 2TET H32 82 2.554 2.139 2.002 - 2TET H33 83 2.446 2.408 1.987 - 2TET H34 84 2.657 2.403 1.901 - 2TET H35 85 2.706 2.265 1.806 - 2TET H36 86 2.744 2.263 1.979 - 2TET H37 87 2.098 2.183 1.693 - 2TET H38 88 2.002 2.110 1.919 - 3TET C45 89 2.455 2.309 2.167 - 3TET O5 90 2.524 2.233 2.234 - 3TET C46 91 2.367 2.415 2.237 - 3TET C47 92 2.276 2.482 2.151 - 3TET C48 93 2.199 2.592 2.194 - 3TET C49 94 2.209 2.635 2.331 - 3TET C50 95 2.143 2.762 2.382 - 3TET C51 96 2.072 2.778 2.505 - 3TET C52 97 2.010 2.899 2.537 - 3TET C53 98 2.025 3.013 2.453 - 3TET O6 99 1.973 3.140 2.482 - 3TET C54 100 1.944 3.168 2.617 - 3TET C55 101 2.094 2.995 2.332 - 3TET C56 102 2.155 2.879 2.303 - 3TET C57 103 2.049 2.668 2.597 - 3TET C58 104 2.072 2.681 2.736 - 3TET C59 105 2.040 2.577 2.827 - 3TET C60 106 1.989 2.459 2.775 - 3TET C61 107 1.964 2.446 2.636 - 3TET C62 108 1.991 2.552 2.549 - 3TET C63 109 1.908 2.310 2.589 - 3TET N3 110 2.009 2.258 2.498 - 3TET C64 111 1.773 2.337 2.530 - 3TET C65 112 2.289 2.561 2.418 - 3TET C66 113 2.369 2.451 2.372 - 3TET H39 114 2.268 2.447 2.049 - 3TET H40 115 2.129 2.649 2.135 - 3TET H41 116 1.941 2.904 2.621 - 3TET H42 117 1.908 3.271 2.623 - 3TET H43 118 2.031 3.150 2.681 - 3TET H44 119 1.868 3.102 2.661 - 3TET H45 120 2.110 3.085 2.274 - 3TET H46 121 2.210 2.871 2.209 - 3TET H47 122 2.117 2.764 2.789 - 3TET H48 123 2.066 2.592 2.931 - 3TET H49 124 1.964 2.383 2.848 - 3TET H50 125 1.963 2.545 2.444 - 3TET H51 126 1.897 2.246 2.677 - 3TET H52 127 2.008 2.299 2.405 - 3TET H53 128 1.784 2.382 2.430 - 3TET H54 129 1.717 2.401 2.598 - 3TET H55 130 1.705 2.253 2.517 - 3TET H56 131 2.283 2.581 2.525 - 3TET H57 132 2.415 2.382 2.442 - 4TET C67 133 2.071 2.139 2.521 - 4TET O7 134 2.059 2.087 2.631 - 4TET C68 135 2.147 2.069 2.411 - 4TET C69 136 2.163 2.130 2.289 - 4TET C70 137 2.207 2.058 2.181 - 4TET C71 138 2.254 1.924 2.194 - 4TET C72 139 2.304 1.852 2.074 - 4TET C73 140 2.406 1.757 2.083 - 4TET C74 141 2.430 1.673 1.972 - 4TET C75 142 2.365 1.692 1.849 - 4TET O8 143 2.400 1.606 1.750 - 4TET C76 144 2.313 1.593 1.637 - 4TET C77 145 2.263 1.788 1.842 - 4TET C78 146 2.235 1.862 1.954 - 4TET C79 147 2.497 1.743 2.199 - 4TET C80 148 2.523 1.624 2.262 - 4TET C81 149 2.602 1.618 2.376 - 4TET C82 150 2.661 1.730 2.429 - 4TET C83 151 2.632 1.850 2.371 - 4TET C84 152 2.549 1.858 2.260 - 4TET C85 153 2.704 1.970 2.424 - 4TET N4 154 2.600 2.058 2.469 - 4TET C86 155 2.786 2.033 2.307 - 4TET C87 156 2.237 1.864 2.317 - 4TET C88 157 2.181 1.938 2.428 - 4TET H58 158 2.150 2.238 2.287 - 4TET H59 159 2.216 2.106 2.085 - 4TET H60 160 2.511 1.601 1.977 - 4TET H61 161 2.307 1.685 1.577 - 4TET H62 162 2.209 1.584 1.670 - 4TET H63 163 2.336 1.501 1.581 - 4TET H64 164 2.213 1.818 1.751 - 4TET H65 165 2.151 1.930 1.950 - 4TET H66 166 2.473 1.537 2.221 - 4TET H67 167 2.613 1.524 2.429 - 4TET H68 168 2.731 1.727 2.512 - 4TET H69 169 2.539 1.960 2.225 - 4TET H70 170 2.775 1.950 2.506 - 4TET H71 171 2.564 2.124 2.399 - 4TET H72 172 2.868 2.089 2.354 - 4TET H73 173 2.724 2.102 2.248 - 4TET H74 174 2.833 1.955 2.246 - 4TET H75 175 2.254 1.759 2.336 - 4TET H76 176 2.158 1.882 2.518 - 5CAP C89 177 1.959 2.161 1.413 - 5CAP O9 178 1.862 2.082 1.481 - 5CAP H77 179 2.022 2.100 1.348 - 5CAP H78 180 2.031 2.206 1.481 - 5CAP H79 181 1.918 2.245 1.356 - 6CAP C90 182 2.546 2.305 2.831 - 6CAP C91 183 2.441 2.236 2.745 - 6CAP C92 184 2.337 2.347 2.717 - 6CAP C93 185 2.384 2.114 2.818 - 6CAP O10 186 2.491 2.207 2.614 - 6CAP C94 187 2.586 2.106 2.597 - 6CAP O11 188 2.660 2.062 2.681 - 6CAP H80 189 2.624 2.238 2.866 - 6CAP H81 190 2.492 2.360 2.909 - 6CAP H82 191 2.612 2.381 2.786 - 6CAP H83 192 2.271 2.319 2.634 - 6CAP H84 193 2.381 2.446 2.700 - 6CAP H85 194 2.266 2.351 2.799 - 6CAP H86 195 2.320 2.064 2.746 - 6CAP H87 196 2.468 2.051 2.849 - 6CAP H88 197 2.329 2.150 2.906 - 4.32651 4.32651 4.32651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60200.0 - 197 - 1TET C1 1 1.888 2.484 1.733 - 1TET O1 2 1.953 2.550 1.815 - 1TET C2 3 1.742 2.459 1.760 - 1TET C3 4 1.664 2.362 1.695 - 1TET C4 5 1.527 2.330 1.733 - 1TET C5 6 1.468 2.402 1.837 - 1TET C6 7 1.327 2.363 1.881 - 1TET C7 8 1.294 2.325 2.007 - 1TET C8 9 1.161 2.282 2.037 - 1TET C9 10 1.059 2.285 1.947 - 1TET O2 11 0.933 2.250 1.965 - 1TET C10 12 0.881 2.239 2.100 - 1TET C11 13 1.093 2.321 1.816 - 1TET C12 14 1.226 2.365 1.784 - 1TET C13 15 1.388 2.309 2.119 - 1TET C14 16 1.360 2.365 2.244 - 1TET C15 17 1.441 2.345 2.354 - 1TET C16 18 1.544 2.256 2.338 - 1TET C17 19 1.581 2.196 2.213 - 1TET C18 20 1.505 2.228 2.105 - 1TET C19 21 1.689 2.094 2.201 - 1TET N1 22 1.771 2.099 2.081 - 1TET C20 23 1.629 1.950 2.210 - 1TET C21 24 1.547 2.495 1.902 - 1TET C22 25 1.680 2.522 1.869 - 1TET H1 26 1.703 2.305 1.611 - 1TET H2 27 1.469 2.255 1.681 - 1TET H3 28 1.133 2.247 2.137 - 1TET H4 29 0.778 2.205 2.098 - 1TET H5 30 0.861 2.340 2.138 - 1TET H6 31 0.934 2.169 2.164 - 1TET H7 32 1.018 2.339 1.739 - 1TET H8 33 1.249 2.385 1.680 - 1TET H9 34 1.279 2.438 2.246 - 1TET H10 35 1.423 2.389 2.452 - 1TET H11 36 1.598 2.224 2.427 - 1TET H12 37 1.534 2.193 2.007 - 1TET H13 38 1.754 2.108 2.288 - 1TET H14 39 1.739 2.171 2.016 - 1TET H15 40 1.715 1.885 2.221 - 1TET H16 41 1.578 1.923 2.118 - 1TET H17 42 1.567 1.946 2.300 - 1TET H18 43 1.507 2.552 1.986 - 1TET H19 44 1.729 2.603 1.920 - 2TET C23 45 1.898 2.052 2.070 - 2TET O3 46 1.954 2.012 2.168 - 2TET C24 47 1.971 2.054 1.934 - 2TET C25 48 1.910 2.100 1.818 - 2TET C26 49 1.978 2.091 1.698 - 2TET C27 50 2.101 2.024 1.683 - 2TET C28 51 2.158 1.997 1.552 - 2TET C29 52 2.295 1.992 1.526 - 2TET C30 53 2.338 1.958 1.396 - 2TET C31 54 2.256 1.929 1.290 - 2TET O4 55 2.307 1.890 1.165 - 2TET C32 56 2.275 1.760 1.116 - 2TET C33 57 2.117 1.934 1.312 - 2TET C34 58 2.073 1.964 1.443 - 2TET C35 59 2.396 2.032 1.628 - 2TET C36 60 2.501 1.945 1.672 - 2TET C37 61 2.584 1.967 1.780 - 2TET C38 62 2.562 2.077 1.859 - 2TET C39 63 2.471 2.176 1.812 - 2TET C40 64 2.388 2.158 1.699 - 2TET C41 65 2.470 2.305 1.890 - 2TET N2 66 2.351 2.298 1.980 - 2TET C42 67 2.469 2.436 1.802 - 2TET C43 68 2.163 1.981 1.809 - 2TET C44 69 2.107 2.004 1.925 - 2TET H20 70 1.808 2.137 1.820 - 2TET H21 71 1.931 2.130 1.608 - 2TET H22 72 2.443 1.964 1.370 - 2TET H23 73 2.293 1.693 1.201 - 2TET H24 74 2.334 1.730 1.028 - 2TET H25 75 2.168 1.757 1.093 - 2TET H26 76 2.044 1.919 1.234 - 2TET H27 77 1.965 1.966 1.454 - 2TET H28 78 2.514 1.856 1.611 - 2TET H29 79 2.666 1.899 1.804 - 2TET H30 80 2.621 2.098 1.948 - 2TET H31 81 2.322 2.237 1.666 - 2TET H32 82 2.558 2.308 1.953 - 2TET H33 83 2.259 2.281 1.940 - 2TET H34 84 2.559 2.431 1.741 - 2TET H35 85 2.467 2.530 1.857 - 2TET H36 86 2.390 2.440 1.727 - 2TET H37 87 2.257 1.927 1.812 - 2TET H38 88 2.164 1.975 2.012 - 3TET C45 89 2.356 2.333 2.112 - 3TET O5 90 2.464 2.326 2.171 - 3TET C46 91 2.232 2.370 2.180 - 3TET C47 92 2.107 2.385 2.112 - 3TET C48 93 1.988 2.420 2.179 - 3TET C49 94 1.983 2.439 2.319 - 3TET C50 95 1.864 2.484 2.387 - 3TET C51 96 1.828 2.455 2.519 - 3TET C52 97 1.720 2.521 2.580 - 3TET C53 98 1.648 2.622 2.509 - 3TET O6 99 1.545 2.690 2.573 - 3TET C54 100 1.499 2.811 2.515 - 3TET C55 101 1.685 2.645 2.379 - 3TET C56 102 1.789 2.573 2.316 - 3TET C57 103 1.897 2.357 2.608 - 3TET C58 104 1.930 2.391 2.740 - 3TET C59 105 2.003 2.304 2.820 - 3TET C60 106 2.035 2.180 2.773 - 3TET C61 107 1.991 2.140 2.646 - 3TET C62 108 1.922 2.232 2.567 - 3TET C63 109 2.008 1.996 2.599 - 3TET N3 110 2.108 2.000 2.492 - 3TET C64 111 1.883 1.925 2.538 - 3TET C65 112 2.107 2.429 2.387 - 3TET C66 113 2.232 2.399 2.318 - 3TET H39 114 2.113 2.360 2.006 - 3TET H40 115 1.906 2.431 2.110 - 3TET H41 116 1.670 2.501 2.674 - 3TET H42 117 1.448 2.796 2.419 - 3TET H43 118 1.575 2.886 2.494 - 3TET H44 119 1.423 2.853 2.581 - 3TET H45 120 1.629 2.712 2.314 - 3TET H46 121 1.805 2.605 2.214 - 3TET H47 122 1.908 2.492 2.773 - 3TET H48 123 2.031 2.338 2.920 - 3TET H49 124 2.092 2.113 2.836 - 3TET H50 125 1.892 2.201 2.467 - 3TET H51 126 2.047 1.936 2.681 - 3TET H52 127 2.086 2.033 2.398 - 3TET H53 128 1.837 1.985 2.458 - 3TET H54 129 1.813 1.907 2.620 - 3TET H55 130 1.911 1.829 2.493 - 3TET H56 131 2.104 2.465 2.490 - 3TET H57 132 2.319 2.384 2.379 - 4TET C67 133 2.239 1.961 2.515 - 4TET O7 134 2.266 1.933 2.634 - 4TET C68 135 2.329 1.922 2.404 - 4TET C69 136 2.307 1.954 2.272 - 4TET C70 137 2.397 1.909 2.173 - 4TET C71 138 2.511 1.837 2.201 - 4TET C72 139 2.601 1.774 2.103 - 4TET C73 140 2.738 1.795 2.108 - 4TET C74 141 2.820 1.737 2.004 - 4TET C75 142 2.763 1.665 1.899 - 4TET O8 143 2.859 1.610 1.817 - 4TET C76 144 2.816 1.542 1.703 - 4TET C77 145 2.624 1.647 1.890 - 4TET C78 146 2.548 1.696 1.997 - 4TET C79 147 2.805 1.871 2.207 - 4TET C80 148 2.914 1.809 2.277 - 4TET C81 149 2.988 1.889 2.359 - 4TET C82 150 2.958 2.020 2.378 - 4TET C83 151 2.843 2.079 2.318 - 4TET C84 152 2.762 2.004 2.227 - 4TET C85 153 2.810 2.226 2.357 - 4TET N4 154 2.677 2.238 2.411 - 4TET C86 155 2.817 2.302 2.230 - 4TET C87 156 2.534 1.803 2.337 - 4TET C88 157 2.447 1.843 2.436 - 4TET H58 158 2.231 2.024 2.240 - 4TET H59 159 2.378 1.929 2.069 - 4TET H60 160 2.927 1.756 2.008 - 4TET H61 161 2.735 1.470 1.710 - 4TET H62 162 2.907 1.500 1.658 - 4TET H63 163 2.776 1.617 1.633 - 4TET H64 164 2.566 1.592 1.815 - 4TET H65 165 2.443 1.669 1.991 - 4TET H66 166 2.947 1.706 2.270 - 4TET H67 167 3.074 1.845 2.410 - 4TET H68 168 3.018 2.079 2.445 - 4TET H69 169 2.678 2.054 2.179 - 4TET H70 170 2.885 2.260 2.428 - 4TET H71 171 2.600 2.252 2.345 - 4TET H72 172 2.813 2.408 2.259 - 4TET H73 173 2.731 2.280 2.168 - 4TET H74 174 2.911 2.290 2.175 - 4TET H75 175 2.627 1.751 2.356 - 4TET H76 176 2.471 1.809 2.537 - 5CAP C89 177 2.076 2.420 1.617 - 5CAP O9 178 1.938 2.415 1.625 - 5CAP H77 179 2.125 2.393 1.710 - 5CAP H78 180 2.101 2.521 1.582 - 5CAP H79 181 2.108 2.346 1.543 - 6CAP C90 182 2.560 2.412 2.777 - 6CAP C91 183 2.474 2.310 2.702 - 6CAP C92 184 2.337 2.374 2.678 - 6CAP C93 185 2.461 2.181 2.775 - 6CAP O10 186 2.521 2.290 2.566 - 6CAP C94 187 2.643 2.242 2.543 - 6CAP O11 188 2.731 2.212 2.626 - 6CAP H80 189 2.653 2.365 2.808 - 6CAP H81 190 2.510 2.450 2.866 - 6CAP H82 191 2.583 2.501 2.717 - 6CAP H83 192 2.357 2.475 2.643 - 6CAP H84 193 2.279 2.375 2.771 - 6CAP H85 194 2.293 2.314 2.599 - 6CAP H86 195 2.554 2.151 2.823 - 6CAP H87 196 2.373 2.178 2.841 - 6CAP H88 197 2.443 2.100 2.705 - 4.31848 4.31848 4.31848 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 61000.0 - 197 - 1TET C1 1 1.893 1.964 1.589 - 1TET O1 2 2.005 1.917 1.579 - 1TET C2 3 1.792 1.900 1.679 - 1TET C3 4 1.832 1.788 1.754 - 1TET C4 5 1.737 1.714 1.827 - 1TET C5 6 1.606 1.764 1.845 - 1TET C6 7 1.502 1.690 1.927 - 1TET C7 8 1.411 1.740 2.023 - 1TET C8 9 1.307 1.665 2.075 - 1TET C9 10 1.293 1.533 2.041 - 1TET O2 11 1.202 1.467 2.106 - 1TET C10 12 1.160 1.335 2.052 - 1TET C11 13 1.389 1.476 1.956 - 1TET C12 14 1.491 1.555 1.895 - 1TET C13 15 1.424 1.881 2.066 - 1TET C14 16 1.311 1.964 2.078 - 1TET C15 17 1.321 2.097 2.124 - 1TET C16 18 1.445 2.142 2.173 - 1TET C17 19 1.563 2.061 2.156 - 1TET C18 20 1.548 1.934 2.103 - 1TET C19 21 1.701 2.120 2.198 - 1TET N1 22 1.765 2.161 2.072 - 1TET C20 23 1.782 2.011 2.274 - 1TET C21 24 1.568 1.882 1.776 - 1TET C22 25 1.662 1.955 1.698 - 1TET H1 26 1.932 1.749 1.740 - 1TET H2 27 1.770 1.622 1.871 - 1TET H3 28 1.237 1.709 2.145 - 1TET H4 29 1.090 1.297 2.126 - 1TET H5 30 1.248 1.272 2.044 - 1TET H6 31 1.113 1.344 1.954 - 1TET H7 32 1.376 1.371 1.931 - 1TET H8 33 1.559 1.512 1.822 - 1TET H9 34 1.212 1.928 2.051 - 1TET H10 35 1.233 2.157 2.141 - 1TET H11 36 1.443 2.241 2.216 - 1TET H12 37 1.634 1.868 2.094 - 1TET H13 38 1.683 2.206 2.263 - 1TET H14 39 1.745 2.115 1.983 - 1TET H15 40 1.855 2.056 2.343 - 1TET H16 41 1.829 1.936 2.210 - 1TET H17 42 1.715 1.954 2.338 - 1TET H18 43 1.467 1.917 1.797 - 1TET H19 44 1.644 2.049 1.648 - 2TET C23 45 1.864 2.255 2.070 - 2TET O3 46 1.877 2.326 2.173 - 2TET C24 47 1.933 2.290 1.944 - 2TET C25 48 1.971 2.432 1.920 - 2TET C26 49 2.050 2.466 1.810 - 2TET C27 50 2.090 2.364 1.718 - 2TET C28 51 2.161 2.403 1.593 - 2TET C29 52 2.273 2.341 1.536 - 2TET C30 53 2.327 2.386 1.415 - 2TET C31 54 2.271 2.492 1.353 - 2TET O4 55 2.337 2.526 1.229 - 2TET C32 56 2.301 2.645 1.166 - 2TET C33 57 2.154 2.548 1.399 - 2TET C34 58 2.103 2.505 1.521 - 2TET C35 59 2.343 2.237 1.607 - 2TET C36 60 2.354 2.112 1.556 - 2TET C37 61 2.421 2.020 1.626 - 2TET C38 62 2.484 2.040 1.748 - 2TET C39 63 2.466 2.159 1.815 - 2TET C40 64 2.406 2.264 1.731 - 2TET C41 65 2.532 2.184 1.953 - 2TET N2 66 2.444 2.274 2.021 - 2TET C42 67 2.666 2.239 1.951 - 2TET C43 68 2.056 2.232 1.745 - 2TET C44 69 1.990 2.197 1.864 - 2TET H20 70 1.949 2.519 1.980 - 2TET H21 71 2.072 2.568 1.783 - 2TET H22 72 2.421 2.342 1.381 - 2TET H23 73 2.197 2.640 1.135 - 2TET H24 74 2.359 2.669 1.076 - 2TET H25 75 2.317 2.727 1.237 - 2TET H26 76 2.108 2.633 1.348 - 2TET H27 77 2.015 2.555 1.561 - 2TET H28 78 2.315 2.081 1.459 - 2TET H29 79 2.431 1.925 1.571 - 2TET H30 80 2.535 1.955 1.794 - 2TET H31 81 2.404 2.361 1.779 - 2TET H32 82 2.521 2.091 2.010 - 2TET H33 83 2.370 2.321 1.968 - 2TET H34 84 2.717 2.220 2.046 - 2TET H35 85 2.658 2.348 1.942 - 2TET H36 86 2.734 2.205 1.873 - 2TET H37 87 2.091 2.155 1.676 - 2TET H38 88 1.989 2.092 1.892 - 3TET C45 89 2.437 2.298 2.158 - 3TET O5 90 2.503 2.227 2.234 - 3TET C46 91 2.354 2.399 2.215 - 3TET C47 92 2.274 2.476 2.129 - 3TET C48 93 2.202 2.585 2.173 - 3TET C49 94 2.210 2.627 2.309 - 3TET C50 95 2.155 2.762 2.352 - 3TET C51 96 2.102 2.791 2.482 - 3TET C52 97 2.081 2.927 2.519 - 3TET C53 98 2.093 3.029 2.425 - 3TET O6 99 2.071 3.159 2.475 - 3TET C54 100 2.167 3.260 2.441 - 3TET C55 101 2.139 3.006 2.294 - 3TET C56 102 2.178 2.876 2.265 - 3TET C57 103 2.068 2.686 2.580 - 3TET C58 104 2.079 2.712 2.719 - 3TET C59 105 2.048 2.622 2.822 - 3TET C60 106 1.988 2.501 2.783 - 3TET C61 107 1.965 2.473 2.648 - 3TET C62 108 2.004 2.560 2.542 - 3TET C63 109 1.915 2.336 2.610 - 3TET N3 110 1.992 2.269 2.507 - 3TET C64 111 1.776 2.351 2.546 - 3TET C65 112 2.292 2.546 2.394 - 3TET C66 113 2.361 2.437 2.348 - 3TET H39 114 2.272 2.461 2.021 - 3TET H40 115 2.142 2.644 2.106 - 3TET H41 116 2.047 2.960 2.617 - 3TET H42 117 2.256 3.222 2.389 - 3TET H43 118 2.203 3.314 2.529 - 3TET H44 119 2.123 3.329 2.369 - 3TET H45 120 2.154 3.085 2.221 - 3TET H46 121 2.219 2.860 2.166 - 3TET H47 122 2.113 2.810 2.753 - 3TET H48 123 2.073 2.645 2.924 - 3TET H49 124 1.955 2.432 2.861 - 3TET H50 125 1.994 2.532 2.438 - 3TET H51 126 1.898 2.265 2.692 - 3TET H52 127 1.971 2.290 2.410 - 3TET H53 128 1.775 2.434 2.475 - 3TET H54 129 1.706 2.379 2.625 - 3TET H55 130 1.746 2.257 2.498 - 3TET H56 131 2.296 2.575 2.498 - 3TET H57 132 2.428 2.390 2.419 - 4TET C67 133 2.054 2.150 2.531 - 4TET O7 134 2.051 2.090 2.639 - 4TET C68 135 2.127 2.082 2.420 - 4TET C69 136 2.146 2.144 2.297 - 4TET C70 137 2.196 2.077 2.188 - 4TET C71 138 2.247 1.947 2.201 - 4TET C72 139 2.301 1.871 2.081 - 4TET C73 140 2.414 1.778 2.075 - 4TET C74 141 2.447 1.711 1.954 - 4TET C75 142 2.361 1.717 1.841 - 4TET O8 143 2.406 1.646 1.735 - 4TET C76 144 2.328 1.637 1.617 - 4TET C77 145 2.245 1.799 1.850 - 4TET C78 146 2.217 1.875 1.969 - 4TET C79 147 2.505 1.760 2.194 - 4TET C80 148 2.557 1.629 2.219 - 4TET C81 149 2.651 1.599 2.325 - 4TET C82 150 2.682 1.705 2.409 - 4TET C83 151 2.634 1.839 2.386 - 4TET C84 152 2.543 1.860 2.275 - 4TET C85 153 2.682 1.944 2.479 - 4TET N4 154 2.571 2.028 2.519 - 4TET C86 155 2.799 2.015 2.416 - 4TET C87 156 2.227 1.883 2.323 - 4TET C88 157 2.175 1.950 2.434 - 4TET H58 158 2.119 2.250 2.292 - 4TET H59 159 2.199 2.127 2.092 - 4TET H60 160 2.533 1.645 1.952 - 4TET H61 161 2.392 1.598 1.538 - 4TET H62 162 2.296 1.735 1.581 - 4TET H63 163 2.248 1.565 1.631 - 4TET H64 164 2.172 1.802 1.770 - 4TET H65 165 2.124 1.931 1.975 - 4TET H66 166 2.516 1.542 2.167 - 4TET H67 167 2.695 1.502 2.341 - 4TET H68 168 2.753 1.690 2.489 - 4TET H69 169 2.509 1.961 2.253 - 4TET H70 170 2.722 1.902 2.571 - 4TET H71 171 2.516 2.067 2.444 - 4TET H72 172 2.829 2.089 2.490 - 4TET H73 173 2.768 2.066 2.324 - 4TET H74 174 2.876 1.940 2.396 - 4TET H75 175 2.262 1.781 2.336 - 4TET H76 176 2.171 1.894 2.527 - 5CAP C89 177 1.943 2.136 1.433 - 5CAP O9 178 1.846 2.069 1.519 - 5CAP H77 179 2.045 2.133 1.473 - 5CAP H78 180 1.913 2.241 1.427 - 5CAP H79 181 1.938 2.078 1.340 - 6CAP C90 182 2.541 2.320 2.857 - 6CAP C91 183 2.435 2.257 2.767 - 6CAP C92 184 2.340 2.362 2.719 - 6CAP C93 185 2.368 2.144 2.847 - 6CAP O10 186 2.488 2.202 2.640 - 6CAP C94 187 2.572 2.096 2.635 - 6CAP O11 188 2.651 2.064 2.723 - 6CAP H80 189 2.602 2.390 2.798 - 6CAP H81 190 2.601 2.245 2.910 - 6CAP H82 191 2.490 2.373 2.939 - 6CAP H83 192 2.269 2.315 2.650 - 6CAP H84 193 2.395 2.434 2.659 - 6CAP H85 194 2.285 2.413 2.798 - 6CAP H86 195 2.313 2.181 2.934 - 6CAP H87 196 2.295 2.094 2.782 - 6CAP H88 197 2.433 2.064 2.884 - 4.33002 4.33002 4.33002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 61400.0 - 197 - 1TET C1 1 1.838 2.013 1.561 - 1TET O1 2 1.940 1.946 1.542 - 1TET C2 3 1.738 1.946 1.646 - 1TET C3 4 1.727 1.805 1.663 - 1TET C4 5 1.626 1.749 1.737 - 1TET C5 6 1.522 1.827 1.791 - 1TET C6 7 1.410 1.761 1.862 - 1TET C7 8 1.360 1.802 1.995 - 1TET C8 9 1.246 1.741 2.040 - 1TET C9 10 1.180 1.633 1.968 - 1TET O2 11 1.070 1.565 2.013 - 1TET C10 12 0.995 1.626 2.118 - 1TET C11 13 1.236 1.590 1.847 - 1TET C12 14 1.344 1.659 1.788 - 1TET C13 15 1.415 1.907 2.076 - 1TET C14 16 1.329 2.012 2.124 - 1TET C15 17 1.384 2.108 2.212 - 1TET C16 18 1.517 2.110 2.239 - 1TET C17 19 1.603 2.007 2.192 - 1TET C18 20 1.551 1.905 2.109 - 1TET C19 21 1.758 2.009 2.212 - 1TET N1 22 1.817 2.067 2.087 - 1TET C20 23 1.820 1.876 2.218 - 1TET C21 24 1.521 1.967 1.778 - 1TET C22 25 1.630 2.028 1.707 - 1TET H1 26 1.795 1.733 1.618 - 1TET H2 27 1.625 1.641 1.751 - 1TET H3 28 1.204 1.768 2.135 - 1TET H4 29 0.898 1.577 2.130 - 1TET H5 30 0.977 1.728 2.084 - 1TET H6 31 1.058 1.626 2.208 - 1TET H7 32 1.192 1.510 1.790 - 1TET H8 33 1.380 1.639 1.687 - 1TET H9 34 1.227 2.017 2.088 - 1TET H10 35 1.318 2.173 2.270 - 1TET H11 36 1.553 2.197 2.294 - 1TET H12 37 1.606 1.822 2.065 - 1TET H13 38 1.786 2.063 2.302 - 1TET H14 39 1.823 2.014 2.001 - 1TET H15 40 1.820 1.826 2.122 - 1TET H16 41 1.778 1.808 2.292 - 1TET H17 42 1.926 1.896 2.240 - 1TET H18 43 1.452 2.038 1.822 - 1TET H19 44 1.637 2.135 1.695 - 2TET C23 45 1.876 2.190 2.086 - 2TET O3 46 1.864 2.258 2.185 - 2TET C24 47 1.944 2.238 1.963 - 2TET C25 48 1.983 2.371 1.951 - 2TET C26 49 2.056 2.408 1.838 - 2TET C27 50 2.092 2.318 1.739 - 2TET C28 51 2.148 2.362 1.615 - 2TET C29 52 2.275 2.312 1.562 - 2TET C30 53 2.337 2.372 1.453 - 2TET C31 54 2.280 2.481 1.389 - 2TET O4 55 2.352 2.523 1.274 - 2TET C32 56 2.310 2.648 1.213 - 2TET C33 57 2.155 2.528 1.431 - 2TET C34 58 2.092 2.470 1.544 - 2TET C35 59 2.352 2.218 1.636 - 2TET C36 60 2.348 2.080 1.599 - 2TET C37 61 2.424 1.984 1.669 - 2TET C38 62 2.488 2.026 1.782 - 2TET C39 63 2.486 2.156 1.825 - 2TET C40 64 2.412 2.249 1.754 - 2TET C41 65 2.549 2.192 1.962 - 2TET N2 66 2.462 2.290 2.033 - 2TET C42 67 2.681 2.253 1.946 - 2TET C43 68 2.058 2.179 1.761 - 2TET C44 69 1.984 2.142 1.871 - 2TET H20 70 1.956 2.448 2.023 - 2TET H21 71 2.074 2.514 1.822 - 2TET H22 72 2.429 2.341 1.407 - 2TET H23 73 2.298 2.724 1.290 - 2TET H24 74 2.214 2.631 1.164 - 2TET H25 75 2.381 2.677 1.135 - 2TET H26 76 2.103 2.613 1.390 - 2TET H27 77 1.998 2.514 1.573 - 2TET H28 78 2.287 2.049 1.516 - 2TET H29 79 2.410 1.880 1.646 - 2TET H30 80 2.547 1.962 1.846 - 2TET H31 81 2.407 2.355 1.779 - 2TET H32 82 2.561 2.103 2.026 - 2TET H33 83 2.455 2.375 1.978 - 2TET H34 84 2.749 2.184 1.896 - 2TET H35 85 2.713 2.271 2.049 - 2TET H36 86 2.665 2.346 1.891 - 2TET H37 87 2.079 2.107 1.684 - 2TET H38 88 1.959 2.036 1.879 - 3TET C45 89 2.441 2.301 2.167 - 3TET O5 90 2.504 2.236 2.244 - 3TET C46 91 2.356 2.410 2.220 - 3TET C47 92 2.275 2.489 2.130 - 3TET C48 93 2.199 2.600 2.180 - 3TET C49 94 2.207 2.636 2.316 - 3TET C50 95 2.140 2.757 2.368 - 3TET C51 96 2.088 2.764 2.502 - 3TET C52 97 2.038 2.892 2.544 - 3TET C53 98 2.054 3.007 2.467 - 3TET O6 99 1.998 3.123 2.520 - 3TET C54 100 2.072 3.244 2.493 - 3TET C55 101 2.109 2.998 2.339 - 3TET C56 102 2.149 2.869 2.294 - 3TET C57 103 2.058 2.650 2.592 - 3TET C58 104 2.077 2.659 2.735 - 3TET C59 105 2.040 2.555 2.820 - 3TET C60 106 1.979 2.438 2.768 - 3TET C61 107 1.971 2.419 2.632 - 3TET C62 108 2.001 2.528 2.546 - 3TET C63 109 1.901 2.296 2.567 - 3TET N3 110 1.975 2.223 2.468 - 3TET C64 111 1.771 2.331 2.504 - 3TET C65 112 2.298 2.565 2.398 - 3TET C66 113 2.370 2.452 2.352 - 3TET H39 114 2.267 2.459 2.026 - 3TET H40 115 2.147 2.664 2.111 - 3TET H41 116 1.980 2.910 2.633 - 3TET H42 117 2.178 3.236 2.468 - 3TET H43 118 2.057 3.308 2.582 - 3TET H44 119 2.029 3.293 2.405 - 3TET H45 120 2.122 3.084 2.274 - 3TET H46 121 2.187 2.863 2.192 - 3TET H47 122 2.118 2.749 2.782 - 3TET H48 123 2.039 2.581 2.925 - 3TET H49 124 1.940 2.360 2.833 - 3TET H50 125 1.990 2.521 2.438 - 3TET H51 126 1.870 2.236 2.654 - 3TET H52 127 1.964 2.247 2.369 - 3TET H53 128 1.713 2.243 2.478 - 3TET H54 129 1.794 2.392 2.415 - 3TET H55 130 1.707 2.398 2.565 - 3TET H56 131 2.303 2.589 2.503 - 3TET H57 132 2.432 2.398 2.423 - 4TET C67 133 2.052 2.107 2.506 - 4TET O7 134 2.049 2.066 2.619 - 4TET C68 135 2.138 2.047 2.403 - 4TET C69 136 2.156 2.104 2.274 - 4TET C70 137 2.226 2.040 2.173 - 4TET C71 138 2.279 1.912 2.194 - 4TET C72 139 2.328 1.833 2.079 - 4TET C73 140 2.453 1.759 2.087 - 4TET C74 141 2.491 1.687 1.978 - 4TET C75 142 2.408 1.675 1.860 - 4TET O8 143 2.426 1.597 1.754 - 4TET C76 144 2.528 1.495 1.766 - 4TET C77 145 2.299 1.756 1.852 - 4TET C78 146 2.256 1.829 1.960 - 4TET C79 147 2.552 1.767 2.190 - 4TET C80 148 2.608 1.652 2.237 - 4TET C81 149 2.716 1.653 2.328 - 4TET C82 150 2.748 1.773 2.391 - 4TET C83 151 2.689 1.897 2.350 - 4TET C84 152 2.597 1.893 2.244 - 4TET C85 153 2.741 2.026 2.417 - 4TET N4 154 2.622 2.097 2.460 - 4TET C86 155 2.818 2.112 2.320 - 4TET C87 156 2.277 1.858 2.325 - 4TET C88 157 2.204 1.928 2.429 - 4TET H58 158 2.113 2.196 2.234 - 4TET H59 159 2.230 2.079 2.072 - 4TET H60 160 2.586 1.635 1.992 - 4TET H61 161 2.544 1.450 1.667 - 4TET H62 162 2.499 1.418 1.838 - 4TET H63 163 2.624 1.536 1.798 - 4TET H64 164 2.231 1.753 1.768 - 4TET H65 165 2.172 1.896 1.947 - 4TET H66 166 2.582 1.556 2.192 - 4TET H67 167 2.760 1.559 2.362 - 4TET H68 168 2.820 1.777 2.473 - 4TET H69 169 2.555 1.984 2.205 - 4TET H70 170 2.807 1.998 2.501 - 4TET H71 171 2.580 2.163 2.395 - 4TET H72 172 2.855 2.200 2.375 - 4TET H73 173 2.757 2.138 2.233 - 4TET H74 174 2.904 2.059 2.280 - 4TET H75 175 2.307 1.755 2.344 - 4TET H76 176 2.188 1.879 2.526 - 5CAP C89 177 1.907 2.178 1.413 - 5CAP O9 178 1.816 2.134 1.516 - 5CAP H77 179 1.899 2.287 1.399 - 5CAP H78 180 1.888 2.131 1.316 - 5CAP H79 181 2.014 2.163 1.434 - 6CAP C90 182 2.557 2.303 2.834 - 6CAP C91 183 2.450 2.251 2.733 - 6CAP C92 184 2.352 2.362 2.709 - 6CAP C93 185 2.373 2.140 2.806 - 6CAP O10 186 2.512 2.219 2.611 - 6CAP C94 187 2.595 2.116 2.594 - 6CAP O11 188 2.651 2.051 2.680 - 6CAP H80 189 2.625 2.223 2.863 - 6CAP H81 190 2.505 2.337 2.925 - 6CAP H82 191 2.616 2.380 2.783 - 6CAP H83 192 2.275 2.328 2.639 - 6CAP H84 193 2.406 2.446 2.664 - 6CAP H85 194 2.301 2.403 2.798 - 6CAP H86 195 2.298 2.095 2.740 - 6CAP H87 196 2.445 2.061 2.834 - 6CAP H88 197 2.318 2.181 2.891 - 4.30776 4.30776 4.30776 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 61600.0 - 197 - 1TET C1 1 1.902 1.803 1.661 - 1TET O1 2 1.978 1.705 1.679 - 1TET C2 3 1.773 1.796 1.732 - 1TET C3 4 1.730 1.677 1.788 - 1TET C4 5 1.612 1.679 1.861 - 1TET C5 6 1.527 1.792 1.872 - 1TET C6 7 1.401 1.781 1.948 - 1TET C7 8 1.369 1.867 2.059 - 1TET C8 9 1.244 1.858 2.121 - 1TET C9 10 1.146 1.771 2.077 - 1TET O2 11 1.023 1.771 2.141 - 1TET C10 12 0.974 1.643 2.191 - 1TET C11 13 1.177 1.679 1.976 - 1TET C12 14 1.303 1.687 1.913 - 1TET C13 15 1.452 1.978 2.102 - 1TET C14 16 1.398 2.102 2.117 - 1TET C15 17 1.476 2.209 2.155 - 1TET C16 18 1.611 2.188 2.184 - 1TET C17 19 1.669 2.063 2.166 - 1TET C18 20 1.585 1.961 2.126 - 1TET C19 21 1.819 2.051 2.189 - 1TET N1 22 1.887 2.111 2.074 - 1TET C20 23 1.864 1.910 2.218 - 1TET C21 24 1.568 1.905 1.806 - 1TET C22 25 1.692 1.909 1.738 - 1TET H1 26 1.791 1.587 1.785 - 1TET H2 27 1.582 1.588 1.913 - 1TET H3 28 1.211 1.930 2.195 - 1TET H4 29 0.880 1.658 2.245 - 1TET H5 30 1.047 1.600 2.260 - 1TET H6 31 0.963 1.563 2.117 - 1TET H7 32 1.108 1.602 1.941 - 1TET H8 33 1.322 1.612 1.837 - 1TET H9 34 1.290 2.113 2.103 - 1TET H10 35 1.432 2.309 2.159 - 1TET H11 36 1.670 2.275 2.214 - 1TET H12 37 1.625 1.862 2.104 - 1TET H13 38 1.845 2.106 2.280 - 1TET H14 39 1.918 2.057 1.993 - 1TET H15 40 1.887 1.849 2.129 - 1TET H16 41 1.780 1.858 2.264 - 1TET H17 42 1.956 1.913 2.277 - 1TET H18 43 1.501 1.989 1.817 - 1TET H19 44 1.722 2.002 1.691 - 2TET C23 45 1.919 2.241 2.054 - 2TET O3 46 1.906 2.311 2.153 - 2TET C24 47 1.983 2.284 1.932 - 2TET C25 48 2.024 2.420 1.914 - 2TET C26 49 2.099 2.460 1.800 - 2TET C27 50 2.128 2.368 1.697 - 2TET C28 51 2.213 2.407 1.582 - 2TET C29 52 2.331 2.336 1.547 - 2TET C30 53 2.398 2.371 1.430 - 2TET C31 54 2.360 2.477 1.344 - 2TET O4 55 2.439 2.493 1.228 - 2TET C32 56 2.431 2.629 1.177 - 2TET C33 57 2.246 2.552 1.381 - 2TET C34 58 2.179 2.513 1.502 - 2TET C35 59 2.383 2.229 1.623 - 2TET C36 60 2.388 2.099 1.570 - 2TET C37 61 2.436 1.992 1.645 - 2TET C38 62 2.488 2.031 1.774 - 2TET C39 63 2.478 2.160 1.827 - 2TET C40 64 2.426 2.255 1.752 - 2TET C41 65 2.532 2.192 1.964 - 2TET N2 66 2.446 2.296 2.024 - 2TET C42 67 2.682 2.228 1.959 - 2TET C43 68 2.077 2.241 1.710 - 2TET C44 69 2.014 2.195 1.827 - 2TET H20 70 2.000 2.504 1.978 - 2TET H21 71 2.136 2.561 1.798 - 2TET H22 72 2.470 2.301 1.388 - 2TET H23 73 2.426 2.700 1.261 - 2TET H24 74 2.347 2.641 1.108 - 2TET H25 75 2.522 2.652 1.121 - 2TET H26 76 2.212 2.642 1.332 - 2TET H27 77 2.099 2.575 1.543 - 2TET H28 78 2.352 2.074 1.471 - 2TET H29 79 2.435 1.890 1.610 - 2TET H30 80 2.533 1.953 1.835 - 2TET H31 81 2.417 2.357 1.788 - 2TET H32 82 2.532 2.100 2.022 - 2TET H33 83 2.367 2.329 1.968 - 2TET H34 84 2.739 2.150 1.909 - 2TET H35 85 2.718 2.251 2.060 - 2TET H36 86 2.687 2.316 1.894 - 2TET H37 87 2.091 2.165 1.634 - 2TET H38 88 1.981 2.093 1.838 - 3TET C45 89 2.445 2.331 2.156 - 3TET O5 90 2.517 2.274 2.234 - 3TET C46 91 2.358 2.442 2.213 - 3TET C47 92 2.302 2.533 2.122 - 3TET C48 93 2.218 2.634 2.162 - 3TET C49 94 2.198 2.667 2.300 - 3TET C50 95 2.112 2.790 2.340 - 3TET C51 96 2.019 2.787 2.446 - 3TET C52 97 1.939 2.898 2.473 - 3TET C53 98 1.945 3.010 2.384 - 3TET O6 99 1.870 3.127 2.401 - 3TET C54 100 1.830 3.149 2.535 - 3TET C55 101 2.038 3.015 2.283 - 3TET C56 102 2.117 2.901 2.263 - 3TET C57 103 2.007 2.673 2.540 - 3TET C58 104 2.059 2.682 2.669 - 3TET C59 105 2.057 2.565 2.750 - 3TET C60 106 1.994 2.449 2.712 - 3TET C61 107 1.933 2.444 2.589 - 3TET C62 108 1.938 2.554 2.504 - 3TET C63 109 1.877 2.309 2.553 - 3TET N3 110 1.973 2.244 2.466 - 3TET C64 111 1.735 2.321 2.496 - 3TET C65 112 2.264 2.582 2.394 - 3TET C66 113 2.338 2.467 2.347 - 3TET H39 114 2.322 2.517 2.016 - 3TET H40 115 2.156 2.682 2.087 - 3TET H41 116 1.882 2.895 2.565 - 3TET H42 117 1.913 3.130 2.606 - 3TET H43 118 1.746 3.087 2.566 - 3TET H44 119 1.797 3.253 2.543 - 3TET H45 120 2.060 3.098 2.217 - 3TET H46 121 2.184 2.910 2.177 - 3TET H47 122 2.100 2.770 2.717 - 3TET H48 123 2.097 2.566 2.851 - 3TET H49 124 2.004 2.365 2.780 - 3TET H50 125 1.898 2.541 2.404 - 3TET H51 126 1.860 2.247 2.642 - 3TET H52 127 1.957 2.249 2.366 - 3TET H53 128 1.681 2.371 2.576 - 3TET H54 129 1.693 2.227 2.459 - 3TET H55 130 1.727 2.384 2.405 - 3TET H56 131 2.262 2.617 2.497 - 3TET H57 132 2.390 2.399 2.413 - 4TET C67 133 2.077 2.160 2.505 - 4TET O7 134 2.080 2.116 2.618 - 4TET C68 135 2.147 2.082 2.399 - 4TET C69 136 2.161 2.124 2.266 - 4TET C70 137 2.216 2.048 2.160 - 4TET C71 138 2.253 1.916 2.191 - 4TET C72 139 2.308 1.829 2.088 - 4TET C73 140 2.419 1.745 2.097 - 4TET C74 141 2.442 1.658 1.986 - 4TET C75 142 2.379 1.665 1.862 - 4TET O8 143 2.415 1.581 1.764 - 4TET C76 144 2.341 1.579 1.641 - 4TET C77 145 2.276 1.753 1.853 - 4TET C78 146 2.239 1.831 1.961 - 4TET C79 147 2.510 1.745 2.213 - 4TET C80 148 2.563 1.620 2.260 - 4TET C81 149 2.664 1.616 2.351 - 4TET C82 150 2.717 1.737 2.396 - 4TET C83 151 2.660 1.861 2.367 - 4TET C84 152 2.563 1.864 2.261 - 4TET C85 153 2.723 1.991 2.418 - 4TET N4 154 2.624 2.089 2.453 - 4TET C86 155 2.808 2.056 2.309 - 4TET C87 156 2.245 1.872 2.327 - 4TET C88 157 2.191 1.953 2.425 - 4TET H58 158 2.121 2.221 2.242 - 4TET H59 159 2.222 2.094 2.062 - 4TET H60 160 2.521 1.586 1.999 - 4TET H61 161 2.325 1.679 1.603 - 4TET H62 162 2.242 1.535 1.661 - 4TET H63 163 2.386 1.515 1.566 - 4TET H64 164 2.218 1.775 1.764 - 4TET H65 165 2.155 1.900 1.961 - 4TET H66 166 2.514 1.529 2.225 - 4TET H67 167 2.697 1.522 2.395 - 4TET H68 168 2.804 1.723 2.459 - 4TET H69 169 2.527 1.958 2.219 - 4TET H70 170 2.796 1.973 2.498 - 4TET H71 171 2.548 2.106 2.387 - 4TET H72 172 2.830 2.161 2.332 - 4TET H73 173 2.747 2.053 2.217 - 4TET H74 174 2.897 1.997 2.289 - 4TET H75 175 2.273 1.768 2.341 - 4TET H76 176 2.175 1.909 2.523 - 5CAP C89 177 2.051 1.907 1.504 - 5CAP O9 178 1.925 1.905 1.581 - 5CAP H77 179 2.054 1.992 1.437 - 5CAP H78 180 2.065 1.813 1.449 - 5CAP H79 181 2.139 1.932 1.564 - 6CAP C90 182 2.570 2.309 2.837 - 6CAP C91 183 2.464 2.258 2.740 - 6CAP C92 184 2.358 2.373 2.728 - 6CAP C93 185 2.399 2.126 2.795 - 6CAP O10 186 2.513 2.227 2.606 - 6CAP C94 187 2.616 2.136 2.583 - 6CAP O11 188 2.703 2.112 2.664 - 6CAP H80 189 2.633 2.387 2.793 - 6CAP H81 190 2.639 2.230 2.868 - 6CAP H82 191 2.538 2.343 2.936 - 6CAP H83 192 2.316 2.401 2.826 - 6CAP H84 193 2.272 2.345 2.668 - 6CAP H85 194 2.402 2.463 2.685 - 6CAP H86 195 2.475 2.052 2.822 - 6CAP H87 196 2.343 2.149 2.886 - 6CAP H88 197 2.332 2.083 2.720 - 4.32425 4.32425 4.32425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62400.0 - 197 - 1TET C1 1 1.254 1.987 1.470 - 1TET O1 2 1.155 2.015 1.402 - 1TET C2 3 1.252 2.027 1.614 - 1TET C3 4 1.130 2.046 1.678 - 1TET C4 5 1.123 2.072 1.811 - 1TET C5 6 1.241 2.080 1.888 - 1TET C6 7 1.241 2.123 2.035 - 1TET C7 8 1.346 2.087 2.125 - 1TET C8 9 1.355 2.143 2.254 - 1TET C9 10 1.263 2.238 2.292 - 1TET O2 11 1.275 2.300 2.413 - 1TET C10 12 1.337 2.230 2.523 - 1TET C11 13 1.158 2.271 2.205 - 1TET C12 14 1.145 2.213 2.079 - 1TET C13 15 1.447 1.988 2.096 - 1TET C14 16 1.418 1.861 2.040 - 1TET C15 17 1.516 1.772 2.003 - 1TET C16 18 1.647 1.809 2.028 - 1TET C17 19 1.682 1.925 2.093 - 1TET C18 20 1.584 2.016 2.130 - 1TET C19 21 1.825 1.954 2.128 - 1TET N1 22 1.877 2.031 2.015 - 1TET C20 23 1.922 1.838 2.140 - 1TET C21 24 1.362 2.059 1.823 - 1TET C22 25 1.372 2.031 1.687 - 1TET H1 26 1.037 2.038 1.625 - 1TET H2 27 1.025 2.087 1.854 - 1TET H3 28 1.434 2.112 2.322 - 1TET H4 29 1.438 2.270 2.541 - 1TET H5 30 1.329 2.122 2.505 - 1TET H6 31 1.280 2.257 2.612 - 1TET H7 32 1.086 2.343 2.244 - 1TET H8 33 1.064 2.253 2.018 - 1TET H9 34 1.313 1.847 2.017 - 1TET H10 35 1.486 1.681 1.950 - 1TET H11 36 1.714 1.735 1.987 - 1TET H12 37 1.609 2.110 2.177 - 1TET H13 38 1.816 2.002 2.226 - 1TET H14 39 1.858 1.993 1.922 - 1TET H15 40 1.883 1.762 2.208 - 1TET H16 41 2.023 1.871 2.169 - 1TET H17 42 1.931 1.788 2.044 - 1TET H18 43 1.458 2.075 1.872 - 1TET H19 44 1.466 2.016 1.636 - 2TET C23 45 1.938 2.150 2.025 - 2TET O3 46 1.941 2.216 2.129 - 2TET C24 47 2.031 2.181 1.913 - 2TET C25 48 2.050 2.316 1.874 - 2TET C26 49 2.134 2.346 1.766 - 2TET C27 50 2.211 2.245 1.700 - 2TET C28 51 2.291 2.265 1.576 - 2TET C29 52 2.416 2.210 1.551 - 2TET C30 53 2.478 2.230 1.433 - 2TET C31 54 2.421 2.301 1.324 - 2TET O4 55 2.492 2.312 1.208 - 2TET C32 56 2.421 2.325 1.083 - 2TET C33 57 2.304 2.368 1.346 - 2TET C34 58 2.240 2.349 1.472 - 2TET C35 59 2.500 2.137 1.654 - 2TET C36 60 2.563 2.014 1.621 - 2TET C37 61 2.652 1.954 1.718 - 2TET C38 62 2.652 2.011 1.847 - 2TET C39 63 2.587 2.129 1.877 - 2TET C40 64 2.512 2.200 1.778 - 2TET C41 65 2.623 2.184 2.014 - 2TET N2 66 2.495 2.243 2.065 - 2TET C42 67 2.736 2.290 2.005 - 2TET C43 68 2.189 2.112 1.747 - 2TET C44 69 2.101 2.081 1.848 - 2TET H20 70 1.993 2.393 1.927 - 2TET H21 71 2.155 2.446 1.729 - 2TET H22 72 2.583 2.202 1.427 - 2TET H23 73 2.485 2.366 1.004 - 2TET H24 74 2.344 2.401 1.089 - 2TET H25 75 2.377 2.227 1.058 - 2TET H26 76 2.248 2.425 1.272 - 2TET H27 77 2.148 2.405 1.487 - 2TET H28 78 2.558 1.968 1.524 - 2TET H29 79 2.718 1.873 1.693 - 2TET H30 80 2.712 1.973 1.929 - 2TET H31 81 2.468 2.296 1.801 - 2TET H32 82 2.662 2.110 2.085 - 2TET H33 83 2.423 2.260 1.994 - 2TET H34 84 2.760 2.341 2.099 - 2TET H35 85 2.713 2.363 1.927 - 2TET H36 86 2.827 2.237 1.976 - 2TET H37 87 2.242 2.027 1.707 - 2TET H38 88 2.096 1.981 1.891 - 3TET C45 89 2.469 2.288 2.192 - 3TET O5 90 2.545 2.257 2.278 - 3TET C46 91 2.351 2.379 2.213 - 3TET C47 92 2.308 2.415 2.339 - 3TET C48 93 2.208 2.512 2.357 - 3TET C49 94 2.150 2.580 2.251 - 3TET C50 95 2.043 2.685 2.269 - 3TET C51 96 1.947 2.683 2.371 - 3TET C52 97 1.851 2.791 2.380 - 3TET C53 98 1.840 2.895 2.283 - 3TET O6 99 1.747 2.992 2.275 - 3TET C54 100 1.633 2.982 2.359 - 3TET C55 101 1.930 2.887 2.180 - 3TET C56 102 2.025 2.780 2.169 - 3TET C57 103 1.937 2.580 2.477 - 3TET C58 104 1.953 2.615 2.610 - 3TET C59 105 1.951 2.520 2.710 - 3TET C60 106 1.930 2.391 2.674 - 3TET C61 107 1.903 2.350 2.542 - 3TET C62 108 1.907 2.448 2.446 - 3TET C63 109 1.882 2.205 2.513 - 3TET N3 110 1.980 2.144 2.429 - 3TET C64 111 1.751 2.175 2.443 - 3TET C65 112 2.188 2.539 2.121 - 3TET C66 113 2.281 2.436 2.103 - 3TET H39 114 2.352 2.370 2.428 - 3TET H40 115 2.188 2.542 2.460 - 3TET H41 116 1.778 2.794 2.460 - 3TET H42 117 1.551 3.043 2.317 - 3TET H43 118 1.655 3.026 2.457 - 3TET H44 119 1.604 2.877 2.366 - 3TET H45 120 1.940 2.970 2.111 - 3TET H46 121 2.089 2.802 2.083 - 3TET H47 122 1.961 2.720 2.636 - 3TET H48 123 1.971 2.542 2.814 - 3TET H49 124 1.945 2.309 2.744 - 3TET H50 125 1.890 2.418 2.343 - 3TET H51 126 1.887 2.158 2.611 - 3TET H52 127 1.975 2.166 2.329 - 3TET H53 128 1.749 2.218 2.342 - 3TET H54 129 1.663 2.216 2.494 - 3TET H55 130 1.724 2.069 2.433 - 3TET H56 131 2.140 2.584 2.035 - 3TET H57 132 2.292 2.399 2.002 - 4TET C67 133 2.090 2.088 2.479 - 4TET O7 134 2.109 2.088 2.601 - 4TET C68 135 2.192 2.034 2.393 - 4TET C69 136 2.269 1.932 2.436 - 4TET C70 137 2.357 1.860 2.351 - 4TET C71 138 2.361 1.896 2.213 - 4TET C72 139 2.444 1.814 2.116 - 4TET C73 140 2.571 1.759 2.152 - 4TET C74 141 2.632 1.674 2.057 - 4TET C75 142 2.573 1.643 1.930 - 4TET O8 143 2.639 1.575 1.830 - 4TET C76 144 2.778 1.539 1.842 - 4TET C77 145 2.449 1.692 1.901 - 4TET C78 146 2.381 1.774 1.993 - 4TET C79 147 2.648 1.785 2.277 - 4TET C80 148 2.695 1.676 2.351 - 4TET C81 149 2.782 1.698 2.458 - 4TET C82 150 2.819 1.830 2.499 - 4TET C83 151 2.766 1.944 2.436 - 4TET C84 152 2.679 1.919 2.323 - 4TET C85 153 2.803 2.084 2.480 - 4TET N4 154 2.688 2.169 2.512 - 4TET C86 155 2.893 2.141 2.372 - 4TET C87 156 2.288 2.006 2.173 - 4TET C88 157 2.208 2.077 2.261 - 4TET H58 158 2.252 1.884 2.532 - 4TET H59 159 2.409 1.766 2.375 - 4TET H60 160 2.727 1.629 2.083 - 4TET H61 161 2.835 1.632 1.843 - 4TET H62 162 2.810 1.477 1.759 - 4TET H63 163 2.805 1.492 1.937 - 4TET H64 164 2.403 1.663 1.808 - 4TET H65 165 2.282 1.811 1.972 - 4TET H66 166 2.664 1.573 2.335 - 4TET H67 167 2.813 1.614 2.520 - 4TET H68 168 2.877 1.838 2.590 - 4TET H69 169 2.640 2.003 2.266 - 4TET H70 170 2.869 2.081 2.568 - 4TET H71 171 2.635 2.207 2.433 - 4TET H72 172 2.981 2.079 2.350 - 4TET H73 173 2.916 2.243 2.401 - 4TET H74 174 2.827 2.145 2.284 - 4TET H75 175 2.292 2.047 2.071 - 4TET H76 176 2.155 2.160 2.216 - 5CAP C89 177 1.379 1.908 1.281 - 5CAP O9 178 1.371 1.942 1.420 - 5CAP H77 179 1.305 1.830 1.259 - 5CAP H78 180 1.480 1.873 1.258 - 5CAP H79 181 1.357 1.992 1.215 - 6CAP C90 182 2.548 2.437 2.816 - 6CAP C91 183 2.464 2.335 2.747 - 6CAP C92 184 2.341 2.415 2.696 - 6CAP C93 185 2.418 2.220 2.847 - 6CAP O10 186 2.521 2.280 2.629 - 6CAP C94 187 2.641 2.210 2.634 - 6CAP O11 188 2.705 2.178 2.734 - 6CAP H80 189 2.574 2.527 2.759 - 6CAP H81 190 2.645 2.391 2.833 - 6CAP H82 191 2.507 2.455 2.915 - 6CAP H83 192 2.369 2.493 2.625 - 6CAP H84 193 2.282 2.458 2.778 - 6CAP H85 194 2.262 2.346 2.664 - 6CAP H86 195 2.499 2.148 2.866 - 6CAP H87 196 2.364 2.266 2.929 - 6CAP H88 197 2.345 2.163 2.789 - 4.33795 4.33795 4.33795 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62600.0 - 197 - 1TET C1 1 1.868 1.959 1.537 - 1TET O1 2 1.976 1.901 1.542 - 1TET C2 3 1.762 1.914 1.628 - 1TET C3 4 1.775 1.791 1.699 - 1TET C4 5 1.672 1.746 1.784 - 1TET C5 6 1.556 1.826 1.799 - 1TET C6 7 1.452 1.776 1.881 - 1TET C7 8 1.404 1.847 1.995 - 1TET C8 9 1.301 1.800 2.077 - 1TET C9 10 1.244 1.674 2.050 - 1TET O2 11 1.147 1.626 2.136 - 1TET C10 12 1.090 1.499 2.107 - 1TET C11 13 1.300 1.595 1.942 - 1TET C12 14 1.398 1.647 1.862 - 1TET C13 15 1.468 1.974 2.041 - 1TET C14 16 1.392 2.087 2.066 - 1TET C15 17 1.448 2.205 2.131 - 1TET C16 18 1.578 2.204 2.173 - 1TET C17 19 1.650 2.079 2.166 - 1TET C18 20 1.592 1.969 2.096 - 1TET C19 21 1.796 2.076 2.215 - 1TET N1 22 1.876 2.110 2.099 - 1TET C20 23 1.851 1.943 2.273 - 1TET C21 24 1.539 1.941 1.722 - 1TET C22 25 1.641 1.990 1.643 - 1TET H1 26 1.863 1.727 1.691 - 1TET H2 27 1.684 1.650 1.834 - 1TET H3 28 1.262 1.861 2.158 - 1TET H4 29 1.004 1.486 2.175 - 1TET H5 30 1.161 1.420 2.135 - 1TET H6 31 1.060 1.492 2.003 - 1TET H7 32 1.274 1.490 1.930 - 1TET H8 33 1.442 1.583 1.786 - 1TET H9 34 1.286 2.085 2.044 - 1TET H10 35 1.388 2.293 2.149 - 1TET H11 36 1.623 2.290 2.221 - 1TET H12 37 1.644 1.874 2.092 - 1TET H13 38 1.806 2.145 2.299 - 1TET H14 39 1.878 2.040 2.025 - 1TET H15 40 1.769 1.880 2.310 - 1TET H16 41 1.916 1.958 2.359 - 1TET H17 42 1.907 1.886 2.198 - 1TET H18 43 1.448 1.999 1.731 - 1TET H19 44 1.629 2.080 1.585 - 2TET C23 45 1.925 2.234 2.070 - 2TET O3 46 1.909 2.326 2.153 - 2TET C24 47 2.002 2.255 1.951 - 2TET C25 48 2.049 2.381 1.919 - 2TET C26 49 2.111 2.410 1.798 - 2TET C27 50 2.147 2.306 1.709 - 2TET C28 51 2.216 2.331 1.581 - 2TET C29 52 2.338 2.278 1.547 - 2TET C30 53 2.393 2.303 1.420 - 2TET C31 54 2.333 2.380 1.325 - 2TET O4 55 2.391 2.396 1.200 - 2TET C32 56 2.336 2.489 1.109 - 2TET C33 57 2.209 2.429 1.362 - 2TET C34 58 2.148 2.413 1.489 - 2TET C35 59 2.411 2.190 1.643 - 2TET C36 60 2.433 2.054 1.607 - 2TET C37 61 2.493 1.973 1.705 - 2TET C38 62 2.532 2.025 1.829 - 2TET C39 63 2.513 2.162 1.861 - 2TET C40 64 2.448 2.240 1.767 - 2TET C41 65 2.559 2.220 1.988 - 2TET N2 66 2.452 2.302 2.047 - 2TET C42 67 2.677 2.311 1.974 - 2TET C43 68 2.097 2.175 1.742 - 2TET C44 69 2.024 2.150 1.861 - 2TET H20 70 2.023 2.469 1.978 - 2TET H21 71 2.134 2.513 1.775 - 2TET H22 72 2.493 2.270 1.394 - 2TET H23 73 2.396 2.499 1.019 - 2TET H24 74 2.339 2.583 1.164 - 2TET H25 75 2.234 2.468 1.077 - 2TET H26 76 2.159 2.497 1.294 - 2TET H27 77 2.049 2.457 1.498 - 2TET H28 78 2.398 2.004 1.517 - 2TET H29 79 2.508 1.866 1.691 - 2TET H30 80 2.580 1.963 1.902 - 2TET H31 81 2.430 2.346 1.788 - 2TET H32 82 2.579 2.138 2.057 - 2TET H33 83 2.391 2.351 1.982 - 2TET H34 84 2.757 2.244 1.943 - 2TET H35 85 2.705 2.353 2.071 - 2TET H36 86 2.667 2.394 1.903 - 2TET H37 87 2.118 2.095 1.672 - 2TET H38 88 1.985 2.049 1.874 - 3TET C45 89 2.443 2.333 2.186 - 3TET O5 90 2.527 2.278 2.260 - 3TET C46 91 2.353 2.435 2.242 - 3TET C47 92 2.274 2.511 2.155 - 3TET C48 93 2.199 2.612 2.208 - 3TET C49 94 2.203 2.650 2.338 - 3TET C50 95 2.131 2.772 2.388 - 3TET C51 96 2.062 2.781 2.512 - 3TET C52 97 2.012 2.908 2.551 - 3TET C53 98 2.019 3.026 2.474 - 3TET O6 99 1.982 3.152 2.512 - 3TET C54 100 1.901 3.160 2.625 - 3TET C55 101 2.092 3.014 2.354 - 3TET C56 102 2.147 2.893 2.311 - 3TET C57 103 2.045 2.673 2.601 - 3TET C58 104 2.062 2.692 2.740 - 3TET C59 105 2.024 2.592 2.831 - 3TET C60 106 1.981 2.471 2.786 - 3TET C61 107 1.959 2.448 2.650 - 3TET C62 108 1.989 2.550 2.559 - 3TET C63 109 1.900 2.319 2.599 - 3TET N3 110 1.987 2.255 2.502 - 3TET C64 111 1.763 2.334 2.539 - 3TET C65 112 2.277 2.578 2.426 - 3TET C66 113 2.349 2.464 2.377 - 3TET H39 114 2.266 2.510 2.047 - 3TET H40 115 2.145 2.682 2.145 - 3TET H41 116 1.963 2.905 2.649 - 3TET H42 117 1.821 3.085 2.628 - 3TET H43 118 1.858 3.261 2.624 - 3TET H44 119 1.963 3.137 2.711 - 3TET H45 120 2.119 3.103 2.299 - 3TET H46 121 2.202 2.901 2.217 - 3TET H47 122 2.091 2.789 2.779 - 3TET H48 123 2.045 2.615 2.936 - 3TET H49 124 1.966 2.394 2.860 - 3TET H50 125 1.965 2.535 2.454 - 3TET H51 126 1.893 2.253 2.687 - 3TET H52 127 2.010 2.311 2.421 - 3TET H53 128 1.711 2.417 2.589 - 3TET H54 129 1.715 2.236 2.549 - 3TET H55 130 1.769 2.358 2.432 - 3TET H56 131 2.293 2.616 2.526 - 3TET H57 132 2.407 2.404 2.446 - 4TET C67 133 2.056 2.140 2.529 - 4TET O7 134 2.044 2.079 2.637 - 4TET C68 135 2.136 2.075 2.423 - 4TET C69 136 2.155 2.139 2.304 - 4TET C70 137 2.209 2.071 2.193 - 4TET C71 138 2.249 1.939 2.206 - 4TET C72 139 2.297 1.860 2.090 - 4TET C73 140 2.410 1.775 2.073 - 4TET C74 141 2.429 1.703 1.956 - 4TET C75 142 2.335 1.707 1.849 - 4TET O8 143 2.360 1.632 1.735 - 4TET C76 144 2.283 1.656 1.618 - 4TET C77 145 2.223 1.794 1.868 - 4TET C78 146 2.209 1.865 1.977 - 4TET C79 147 2.516 1.772 2.177 - 4TET C80 148 2.567 1.648 2.210 - 4TET C81 149 2.668 1.641 2.303 - 4TET C82 150 2.715 1.754 2.373 - 4TET C83 151 2.662 1.880 2.337 - 4TET C84 152 2.556 1.889 2.240 - 4TET C85 153 2.711 2.007 2.402 - 4TET N4 154 2.601 2.092 2.449 - 4TET C86 155 2.788 2.085 2.293 - 4TET C87 156 2.237 1.880 2.331 - 4TET C88 157 2.182 1.941 2.439 - 4TET H58 158 2.121 2.242 2.293 - 4TET H59 159 2.204 2.121 2.098 - 4TET H60 160 2.513 1.636 1.942 - 4TET H61 161 2.180 1.622 1.630 - 4TET H62 162 2.339 1.615 1.533 - 4TET H63 163 2.286 1.765 1.601 - 4TET H64 164 2.142 1.801 1.796 - 4TET H65 165 2.125 1.933 1.992 - 4TET H66 166 2.531 1.558 2.159 - 4TET H67 167 2.710 1.549 2.343 - 4TET H68 168 2.795 1.751 2.446 - 4TET H69 169 2.525 1.989 2.213 - 4TET H70 170 2.780 1.974 2.481 - 4TET H71 171 2.556 2.156 2.384 - 4TET H72 172 2.726 2.146 2.228 - 4TET H73 173 2.849 2.021 2.228 - 4TET H74 174 2.852 2.157 2.346 - 4TET H75 175 2.258 1.774 2.342 - 4TET H76 176 2.167 1.892 2.534 - 5CAP C89 177 1.952 2.118 1.389 - 5CAP O9 178 1.837 2.060 1.456 - 5CAP H77 179 2.042 2.139 1.448 - 5CAP H78 180 1.919 2.210 1.342 - 5CAP H79 181 1.983 2.050 1.309 - 6CAP C90 182 2.506 2.260 2.845 - 6CAP C91 183 2.411 2.209 2.738 - 6CAP C92 184 2.302 2.324 2.725 - 6CAP C93 185 2.349 2.078 2.788 - 6CAP O10 186 2.479 2.202 2.611 - 6CAP C94 187 2.562 2.096 2.583 - 6CAP O11 188 2.611 2.021 2.663 - 6CAP H80 189 2.554 2.351 2.808 - 6CAP H81 190 2.575 2.179 2.874 - 6CAP H82 191 2.448 2.286 2.934 - 6CAP H83 192 2.254 2.347 2.821 - 6CAP H84 193 2.231 2.293 2.649 - 6CAP H85 194 2.359 2.409 2.687 - 6CAP H86 195 2.320 2.023 2.698 - 6CAP H87 196 2.422 2.017 2.841 - 6CAP H88 197 2.254 2.091 2.838 - 4.30529 4.30529 4.30529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 63400.0 - 197 - 1TET C1 1 1.977 2.387 1.731 - 1TET O1 2 2.063 2.414 1.815 - 1TET C2 3 1.835 2.386 1.765 - 1TET C3 4 1.739 2.337 1.674 - 1TET C4 5 1.602 2.339 1.715 - 1TET C5 6 1.561 2.383 1.840 - 1TET C6 7 1.414 2.388 1.870 - 1TET C7 8 1.357 2.365 1.995 - 1TET C8 9 1.215 2.376 2.015 - 1TET C9 10 1.129 2.420 1.915 - 1TET O2 11 0.998 2.438 1.947 - 1TET C10 12 0.944 2.563 1.895 - 1TET C11 13 1.189 2.449 1.792 - 1TET C12 14 1.327 2.433 1.766 - 1TET C13 15 1.435 2.323 2.118 - 1TET C14 16 1.418 2.393 2.241 - 1TET C15 17 1.490 2.356 2.355 - 1TET C16 18 1.569 2.246 2.352 - 1TET C17 19 1.592 2.177 2.230 - 1TET C18 20 1.521 2.210 2.112 - 1TET C19 21 1.689 2.055 2.237 - 1TET N1 22 1.790 2.068 2.128 - 1TET C20 23 1.612 1.920 2.221 - 1TET C21 24 1.658 2.432 1.926 - 1TET C22 25 1.793 2.437 1.888 - 1TET H1 26 1.767 2.286 1.584 - 1TET H2 27 1.532 2.289 1.648 - 1TET H3 28 1.173 2.343 2.110 - 1TET H4 29 0.835 2.558 1.887 - 1TET H5 30 0.987 2.596 1.800 - 1TET H6 31 0.957 2.635 1.976 - 1TET H7 32 1.127 2.485 1.709 - 1TET H8 33 1.370 2.459 1.670 - 1TET H9 34 1.343 2.472 2.242 - 1TET H10 35 1.477 2.412 2.447 - 1TET H11 36 1.621 2.212 2.442 - 1TET H12 37 1.527 2.152 2.022 - 1TET H13 38 1.734 2.059 2.337 - 1TET H14 39 1.771 2.130 2.050 - 1TET H15 40 1.682 1.840 2.246 - 1TET H16 41 1.573 1.903 2.120 - 1TET H17 42 1.524 1.917 2.285 - 1TET H18 43 1.633 2.464 2.027 - 1TET H19 44 1.859 2.484 1.961 - 2TET C23 45 1.896 1.984 2.119 - 2TET O3 46 1.930 1.916 2.219 - 2TET C24 47 1.960 1.972 1.996 - 2TET C25 48 1.907 2.034 1.879 - 2TET C26 49 1.963 2.015 1.753 - 2TET C27 50 2.079 1.941 1.739 - 2TET C28 51 2.135 1.909 1.607 - 2TET C29 52 2.268 1.945 1.574 - 2TET C30 53 2.314 1.927 1.441 - 2TET C31 54 2.235 1.862 1.344 - 2TET O4 55 2.292 1.845 1.227 - 2TET C32 56 2.258 1.726 1.151 - 2TET C33 57 2.105 1.821 1.382 - 2TET C34 58 2.052 1.846 1.510 - 2TET C35 59 2.370 2.001 1.669 - 2TET C36 60 2.498 1.942 1.672 - 2TET C37 61 2.605 2.008 1.735 - 2TET C38 62 2.578 2.132 1.800 - 2TET C39 63 2.449 2.184 1.811 - 2TET C40 64 2.344 2.118 1.743 - 2TET C41 65 2.420 2.303 1.896 - 2TET N2 66 2.307 2.303 1.976 - 2TET C42 67 2.412 2.428 1.809 - 2TET C43 68 2.133 1.882 1.856 - 2TET C44 69 2.071 1.887 1.978 - 2TET H20 70 1.821 2.101 1.880 - 2TET H21 71 1.922 2.065 1.666 - 2TET H22 72 2.415 1.957 1.415 - 2TET H23 73 2.166 1.747 1.097 - 2TET H24 74 2.258 1.638 1.218 - 2TET H25 75 2.337 1.703 1.080 - 2TET H26 76 2.044 1.774 1.305 - 2TET H27 77 1.948 1.818 1.529 - 2TET H28 78 2.520 1.846 1.626 - 2TET H29 79 2.702 1.960 1.724 - 2TET H30 80 2.658 2.181 1.854 - 2TET H31 81 2.242 2.156 1.748 - 2TET H32 82 2.509 2.326 1.956 - 2TET H33 83 2.220 2.344 1.939 - 2TET H34 84 2.317 2.437 1.754 - 2TET H35 85 2.485 2.418 1.728 - 2TET H36 86 2.433 2.519 1.866 - 2TET H37 87 2.221 1.823 1.840 - 2TET H38 88 2.106 1.829 2.062 - 3TET C45 89 2.311 2.278 2.112 - 3TET O5 90 2.418 2.273 2.166 - 3TET C46 91 2.193 2.310 2.194 - 3TET C47 92 2.062 2.300 2.133 - 3TET C48 93 1.953 2.342 2.207 - 3TET C49 94 1.969 2.391 2.336 - 3TET C50 95 1.857 2.457 2.404 - 3TET C51 96 1.818 2.432 2.541 - 3TET C52 97 1.714 2.503 2.605 - 3TET C53 98 1.643 2.604 2.539 - 3TET O6 99 1.544 2.690 2.595 - 3TET C54 100 1.518 2.665 2.734 - 3TET C55 101 1.680 2.633 2.404 - 3TET C56 102 1.784 2.561 2.346 - 3TET C57 103 1.882 2.328 2.621 - 3TET C58 104 1.926 2.352 2.758 - 3TET C59 105 1.997 2.254 2.830 - 3TET C60 106 2.015 2.130 2.777 - 3TET C61 107 1.964 2.093 2.647 - 3TET C62 108 1.895 2.194 2.571 - 3TET C63 109 1.993 1.955 2.600 - 3TET N3 110 2.086 1.967 2.485 - 3TET C64 111 1.865 1.883 2.555 - 3TET C65 112 2.094 2.387 2.400 - 3TET C66 113 2.203 2.350 2.329 - 3TET H39 114 2.051 2.273 2.029 - 3TET H40 115 1.851 2.335 2.171 - 3TET H41 116 1.693 2.464 2.705 - 3TET H42 117 1.605 2.679 2.799 - 3TET H43 118 1.493 2.561 2.753 - 3TET H44 119 1.439 2.733 2.767 - 3TET H45 120 1.631 2.710 2.345 - 3TET H46 121 1.811 2.584 2.244 - 3TET H47 122 1.926 2.447 2.812 - 3TET H48 123 2.057 2.273 2.918 - 3TET H49 124 2.082 2.061 2.828 - 3TET H50 125 1.862 2.163 2.472 - 3TET H51 126 2.044 1.895 2.676 - 3TET H52 127 2.050 1.948 2.392 - 3TET H53 128 1.787 1.886 2.631 - 3TET H54 129 1.888 1.777 2.539 - 3TET H55 130 1.834 1.920 2.457 - 3TET H56 131 2.104 2.432 2.497 - 3TET H57 132 2.302 2.351 2.373 - 4TET C67 133 2.219 1.951 2.510 - 4TET O7 134 2.256 1.959 2.627 - 4TET C68 135 2.318 1.935 2.400 - 4TET C69 136 2.277 1.958 2.268 - 4TET C70 137 2.367 1.940 2.166 - 4TET C71 138 2.492 1.876 2.188 - 4TET C72 139 2.569 1.825 2.076 - 4TET C73 140 2.707 1.859 2.055 - 4TET C74 141 2.777 1.792 1.952 - 4TET C75 142 2.718 1.703 1.862 - 4TET O8 143 2.794 1.630 1.767 - 4TET C76 144 2.907 1.688 1.706 - 4TET C77 145 2.579 1.682 1.876 - 4TET C78 146 2.505 1.744 1.981 - 4TET C79 147 2.782 1.951 2.146 - 4TET C80 148 2.893 1.905 2.213 - 4TET C81 149 2.955 1.993 2.300 - 4TET C82 150 2.913 2.116 2.327 - 4TET C83 151 2.802 2.167 2.257 - 4TET C84 152 2.735 2.082 2.174 - 4TET C85 153 2.750 2.306 2.295 - 4TET N4 154 2.622 2.306 2.359 - 4TET C86 155 2.761 2.398 2.171 - 4TET C87 156 2.533 1.855 2.317 - 4TET C88 157 2.447 1.889 2.424 - 4TET H58 158 2.180 1.999 2.242 - 4TET H59 159 2.343 1.960 2.063 - 4TET H60 160 2.882 1.816 1.942 - 4TET H61 161 2.938 1.629 1.620 - 4TET H62 162 2.980 1.712 1.784 - 4TET H63 163 2.867 1.779 1.658 - 4TET H64 164 2.535 1.610 1.808 - 4TET H65 165 2.400 1.721 1.994 - 4TET H66 166 2.927 1.804 2.196 - 4TET H67 167 3.046 1.964 2.350 - 4TET H68 168 2.971 2.177 2.397 - 4TET H69 169 2.644 2.111 2.121 - 4TET H70 170 2.816 2.355 2.367 - 4TET H71 171 2.540 2.306 2.299 - 4TET H72 172 2.718 2.497 2.189 - 4TET H73 173 2.695 2.347 2.101 - 4TET H74 174 2.865 2.408 2.139 - 4TET H75 175 2.628 1.806 2.335 - 4TET H76 176 2.485 1.877 2.526 - 5CAP C89 177 2.133 2.379 1.545 - 5CAP O9 178 2.003 2.365 1.598 - 5CAP H77 179 2.173 2.478 1.572 - 5CAP H78 180 2.127 2.375 1.436 - 5CAP H79 181 2.200 2.303 1.586 - 6CAP C90 182 2.523 2.423 2.757 - 6CAP C91 183 2.449 2.309 2.682 - 6CAP C92 184 2.304 2.334 2.700 - 6CAP C93 185 2.488 2.176 2.741 - 6CAP O10 186 2.475 2.300 2.538 - 6CAP C94 187 2.600 2.293 2.492 - 6CAP O11 188 2.701 2.267 2.557 - 6CAP H80 189 2.631 2.409 2.756 - 6CAP H81 190 2.483 2.441 2.857 - 6CAP H82 191 2.496 2.513 2.700 - 6CAP H83 192 2.277 2.350 2.805 - 6CAP H84 193 2.241 2.252 2.666 - 6CAP H85 194 2.263 2.419 2.646 - 6CAP H86 195 2.596 2.178 2.756 - 6CAP H87 196 2.440 2.157 2.837 - 6CAP H88 197 2.463 2.096 2.670 - 4.31851 4.31851 4.31851 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 63600.0 - 197 - 1TET C1 1 1.939 2.424 1.741 - 1TET O1 2 2.018 2.453 1.827 - 1TET C2 3 1.800 2.413 1.791 - 1TET C3 4 1.712 2.332 1.715 - 1TET C4 5 1.582 2.306 1.761 - 1TET C5 6 1.530 2.381 1.870 - 1TET C6 7 1.380 2.368 1.892 - 1TET C7 8 1.322 2.330 2.015 - 1TET C8 9 1.188 2.327 2.026 - 1TET C9 10 1.104 2.345 1.915 - 1TET O2 11 0.967 2.323 1.936 - 1TET C10 12 0.879 2.284 1.827 - 1TET C11 13 1.154 2.394 1.797 - 1TET C12 14 1.292 2.406 1.790 - 1TET C13 15 1.403 2.303 2.131 - 1TET C14 16 1.392 2.385 2.243 - 1TET C15 17 1.481 2.378 2.350 - 1TET C16 18 1.580 2.274 2.345 - 1TET C17 19 1.592 2.193 2.235 - 1TET C18 20 1.503 2.203 2.125 - 1TET C19 21 1.702 2.087 2.237 - 1TET N1 22 1.775 2.069 2.107 - 1TET C20 23 1.645 1.956 2.275 - 1TET C21 24 1.614 2.467 1.943 - 1TET C22 25 1.752 2.480 1.904 - 1TET H1 26 1.757 2.288 1.626 - 1TET H2 27 1.530 2.240 1.692 - 1TET H3 28 1.143 2.313 2.124 - 1TET H4 29 0.889 2.343 1.734 - 1TET H5 30 0.775 2.282 1.860 - 1TET H6 31 0.911 2.184 1.795 - 1TET H7 32 1.093 2.427 1.713 - 1TET H8 33 1.327 2.453 1.697 - 1TET H9 34 1.322 2.469 2.250 - 1TET H10 35 1.483 2.439 2.438 - 1TET H11 36 1.645 2.256 2.430 - 1TET H12 37 1.508 2.143 2.035 - 1TET H13 38 1.773 2.113 2.315 - 1TET H14 39 1.728 2.085 2.017 - 1TET H15 40 1.731 1.889 2.276 - 1TET H16 41 1.564 1.934 2.205 - 1TET H17 42 1.595 1.951 2.373 - 1TET H18 43 1.569 2.519 2.026 - 1TET H19 44 1.809 2.556 1.958 - 2TET C23 45 1.908 2.022 2.097 - 2TET O3 46 1.968 1.986 2.196 - 2TET C24 47 1.970 2.008 1.966 - 2TET C25 48 1.920 2.075 1.855 - 2TET C26 49 1.980 2.064 1.727 - 2TET C27 50 2.086 1.985 1.706 - 2TET C28 51 2.148 1.966 1.574 - 2TET C29 52 2.287 1.973 1.553 - 2TET C30 53 2.345 1.948 1.421 - 2TET C31 54 2.256 1.925 1.320 - 2TET O4 55 2.291 1.898 1.190 - 2TET C32 56 2.410 1.818 1.163 - 2TET C33 57 2.122 1.912 1.337 - 2TET C34 58 2.068 1.930 1.463 - 2TET C35 59 2.380 2.018 1.656 - 2TET C36 60 2.500 1.952 1.684 - 2TET C37 61 2.592 1.988 1.778 - 2TET C38 62 2.573 2.097 1.854 - 2TET C39 63 2.454 2.177 1.827 - 2TET C40 64 2.363 2.135 1.726 - 2TET C41 65 2.435 2.307 1.905 - 2TET N2 66 2.309 2.303 1.981 - 2TET C42 67 2.431 2.429 1.815 - 2TET C43 68 2.142 1.918 1.816 - 2TET C44 69 2.091 1.932 1.945 - 2TET H20 70 1.831 2.135 1.862 - 2TET H21 71 1.943 2.123 1.643 - 2TET H22 72 2.451 1.969 1.412 - 2TET H23 73 2.417 1.787 1.058 - 2TET H24 74 2.403 1.723 1.215 - 2TET H25 75 2.501 1.876 1.185 - 2TET H26 76 2.053 1.877 1.261 - 2TET H27 77 1.961 1.918 1.480 - 2TET H28 78 2.521 1.865 1.623 - 2TET H29 79 2.684 1.930 1.779 - 2TET H30 80 2.643 2.135 1.929 - 2TET H31 81 2.272 2.190 1.706 - 2TET H32 82 2.518 2.321 1.975 - 2TET H33 83 2.226 2.341 1.934 - 2TET H34 84 2.356 2.412 1.737 - 2TET H35 85 2.523 2.443 1.759 - 2TET H36 86 2.409 2.523 1.866 - 2TET H37 87 2.227 1.850 1.809 - 2TET H38 88 2.137 1.877 2.027 - 3TET C45 89 2.304 2.286 2.121 - 3TET O5 90 2.412 2.265 2.176 - 3TET C46 91 2.186 2.327 2.196 - 3TET C47 92 2.058 2.346 2.139 - 3TET C48 93 1.950 2.395 2.217 - 3TET C49 94 1.971 2.418 2.351 - 3TET C50 95 1.856 2.478 2.431 - 3TET C51 96 1.832 2.454 2.568 - 3TET C52 97 1.727 2.525 2.631 - 3TET C53 98 1.643 2.616 2.566 - 3TET O6 99 1.539 2.657 2.636 - 3TET C54 100 1.463 2.762 2.581 - 3TET C55 101 1.665 2.639 2.430 - 3TET C56 102 1.767 2.570 2.360 - 3TET C57 103 1.901 2.362 2.658 - 3TET C58 104 1.930 2.392 2.787 - 3TET C59 105 2.004 2.305 2.861 - 3TET C60 106 2.034 2.179 2.808 - 3TET C61 107 1.983 2.134 2.684 - 3TET C62 108 1.922 2.231 2.609 - 3TET C63 109 2.002 1.993 2.631 - 3TET N3 110 2.114 1.998 2.533 - 3TET C64 111 1.880 1.937 2.569 - 3TET C65 112 2.096 2.402 2.409 - 3TET C66 113 2.207 2.358 2.326 - 3TET H39 114 2.039 2.320 2.035 - 3TET H40 115 1.853 2.414 2.174 - 3TET H41 116 1.699 2.496 2.732 - 3TET H42 117 1.521 2.848 2.547 - 3TET H43 118 1.399 2.806 2.659 - 3TET H44 119 1.401 2.719 2.501 - 3TET H45 120 1.610 2.714 2.375 - 3TET H46 121 1.789 2.596 2.258 - 3TET H47 122 1.912 2.495 2.815 - 3TET H48 123 2.035 2.327 2.962 - 3TET H49 124 2.095 2.114 2.868 - 3TET H50 125 1.886 2.212 2.508 - 3TET H51 126 2.019 1.923 2.713 - 3TET H52 127 2.091 2.041 2.443 - 3TET H53 128 1.795 1.945 2.637 - 3TET H54 129 1.889 1.828 2.556 - 3TET H55 130 1.858 1.978 2.470 - 3TET H56 131 2.118 2.433 2.510 - 3TET H57 132 2.304 2.353 2.371 - 4TET C67 133 2.240 1.942 2.547 - 4TET O7 134 2.272 1.899 2.656 - 4TET C68 135 2.330 1.918 2.428 - 4TET C69 136 2.296 1.963 2.301 - 4TET C70 137 2.376 1.936 2.191 - 4TET C71 138 2.491 1.855 2.207 - 4TET C72 139 2.568 1.813 2.083 - 4TET C73 140 2.708 1.822 2.067 - 4TET C74 141 2.764 1.755 1.957 - 4TET C75 142 2.689 1.687 1.861 - 4TET O8 143 2.755 1.632 1.754 - 4TET C76 144 2.689 1.567 1.644 - 4TET C77 145 2.551 1.688 1.874 - 4TET C78 146 2.491 1.740 1.989 - 4TET C79 147 2.796 1.899 2.155 - 4TET C80 148 2.925 1.854 2.187 - 4TET C81 149 3.011 1.939 2.254 - 4TET C82 150 2.976 2.068 2.293 - 4TET C83 151 2.845 2.117 2.263 - 4TET C84 152 2.755 2.027 2.196 - 4TET C85 153 2.795 2.249 2.300 - 4TET N4 154 2.663 2.247 2.372 - 4TET C86 155 2.776 2.333 2.169 - 4TET C87 156 2.527 1.814 2.335 - 4TET C88 157 2.442 1.842 2.442 - 4TET H58 158 2.207 2.024 2.294 - 4TET H59 159 2.358 1.979 2.093 - 4TET H60 160 2.870 1.742 1.937 - 4TET H61 161 2.762 1.503 1.594 - 4TET H62 162 2.647 1.644 1.579 - 4TET H63 163 2.608 1.502 1.676 - 4TET H64 164 2.487 1.635 1.805 - 4TET H65 165 2.384 1.727 2.005 - 4TET H66 166 2.965 1.755 2.166 - 4TET H67 167 3.107 1.897 2.283 - 4TET H68 168 3.048 2.128 2.350 - 4TET H69 169 2.654 2.060 2.177 - 4TET H70 170 2.863 2.298 2.370 - 4TET H71 171 2.582 2.266 2.315 - 4TET H72 172 2.785 2.440 2.191 - 4TET H73 173 2.683 2.309 2.119 - 4TET H74 174 2.854 2.315 2.095 - 4TET H75 175 2.615 1.750 2.342 - 4TET H76 176 2.472 1.808 2.541 - 5CAP C89 177 2.115 2.427 1.569 - 5CAP O9 178 1.973 2.416 1.613 - 5CAP H77 179 2.173 2.342 1.605 - 5CAP H78 180 2.157 2.513 1.621 - 5CAP H79 181 2.125 2.435 1.460 - 6CAP C90 182 2.547 2.417 2.742 - 6CAP C91 183 2.481 2.293 2.683 - 6CAP C92 184 2.335 2.323 2.669 - 6CAP C93 185 2.503 2.163 2.759 - 6CAP O10 186 2.518 2.282 2.550 - 6CAP C94 187 2.643 2.245 2.510 - 6CAP O11 188 2.742 2.220 2.579 - 6CAP H80 189 2.498 2.429 2.839 - 6CAP H81 190 2.518 2.504 2.683 - 6CAP H82 191 2.656 2.413 2.749 - 6CAP H83 192 2.292 2.338 2.768 - 6CAP H84 193 2.283 2.237 2.626 - 6CAP H85 194 2.327 2.415 2.609 - 6CAP H86 195 2.610 2.144 2.779 - 6CAP H87 196 2.451 2.165 2.855 - 6CAP H88 197 2.462 2.079 2.702 - 4.32539 4.32539 4.32539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64800.0 - 197 - 1TET C1 1 1.962 2.373 1.690 - 1TET O1 2 2.038 2.415 1.773 - 1TET C2 3 1.815 2.373 1.726 - 1TET C3 4 1.715 2.321 1.640 - 1TET C4 5 1.581 2.312 1.686 - 1TET C5 6 1.541 2.356 1.813 - 1TET C6 7 1.396 2.362 1.846 - 1TET C7 8 1.338 2.337 1.973 - 1TET C8 9 1.201 2.325 1.985 - 1TET C9 10 1.116 2.347 1.879 - 1TET O2 11 0.981 2.315 1.886 - 1TET C10 12 0.898 2.430 1.913 - 1TET C11 13 1.166 2.409 1.765 - 1TET C12 14 1.304 2.412 1.746 - 1TET C13 15 1.407 2.311 2.102 - 1TET C14 16 1.368 2.383 2.217 - 1TET C15 17 1.447 2.363 2.335 - 1TET C16 18 1.553 2.271 2.341 - 1TET C17 19 1.584 2.201 2.225 - 1TET C18 20 1.513 2.218 2.107 - 1TET C19 21 1.681 2.080 2.240 - 1TET N1 22 1.761 2.075 2.120 - 1TET C20 23 1.613 1.947 2.254 - 1TET C21 24 1.637 2.417 1.898 - 1TET C22 25 1.772 2.422 1.851 - 1TET H1 26 1.745 2.288 1.542 - 1TET H2 27 1.498 2.259 1.641 - 1TET H3 28 1.159 2.304 2.083 - 1TET H4 29 0.923 2.516 1.849 - 1TET H5 30 0.902 2.456 2.019 - 1TET H6 31 0.795 2.400 1.892 - 1TET H7 32 1.099 2.438 1.684 - 1TET H8 33 1.344 2.459 1.656 - 1TET H9 34 1.286 2.455 2.221 - 1TET H10 35 1.425 2.417 2.426 - 1TET H11 36 1.614 2.255 2.430 - 1TET H12 37 1.532 2.156 2.020 - 1TET H13 38 1.746 2.104 2.325 - 1TET H14 39 1.725 2.106 2.030 - 1TET H15 40 1.687 1.866 2.256 - 1TET H16 41 1.553 1.932 2.164 - 1TET H17 42 1.546 1.938 2.339 - 1TET H18 43 1.605 2.461 1.992 - 1TET H19 44 1.850 2.462 1.915 - 2TET C23 45 1.894 2.031 2.121 - 2TET O3 46 1.943 1.996 2.226 - 2TET C24 47 1.962 2.013 1.988 - 2TET C25 48 1.902 2.040 1.868 - 2TET C26 49 1.975 2.015 1.752 - 2TET C27 50 2.101 1.961 1.747 - 2TET C28 51 2.162 1.942 1.620 - 2TET C29 52 2.301 1.972 1.591 - 2TET C30 53 2.349 1.952 1.461 - 2TET C31 54 2.273 1.893 1.360 - 2TET O4 55 2.330 1.875 1.236 - 2TET C32 56 2.244 1.825 1.135 - 2TET C33 57 2.146 1.844 1.395 - 2TET C34 58 2.093 1.873 1.524 - 2TET C35 59 2.395 2.025 1.692 - 2TET C36 60 2.531 1.981 1.700 - 2TET C37 61 2.631 2.035 1.788 - 2TET C38 62 2.600 2.156 1.852 - 2TET C39 63 2.466 2.209 1.834 - 2TET C40 64 2.367 2.143 1.764 - 2TET C41 65 2.441 2.340 1.898 - 2TET N2 66 2.320 2.342 1.976 - 2TET C42 67 2.424 2.438 1.783 - 2TET C43 68 2.160 1.925 1.867 - 2TET C44 69 2.087 1.945 1.989 - 2TET H20 70 1.803 2.082 1.854 - 2TET H21 71 1.934 2.046 1.655 - 2TET H22 72 2.449 1.983 1.432 - 2TET H23 73 2.215 1.721 1.155 - 2TET H24 74 2.297 1.831 1.038 - 2TET H25 75 2.154 1.886 1.124 - 2TET H26 76 2.088 1.788 1.322 - 2TET H27 77 1.994 1.832 1.540 - 2TET H28 78 2.564 1.891 1.649 - 2TET H29 79 2.733 1.996 1.788 - 2TET H30 80 2.673 2.205 1.914 - 2TET H31 81 2.267 2.183 1.751 - 2TET H32 82 2.522 2.374 1.963 - 2TET H33 83 2.235 2.371 1.929 - 2TET H34 84 2.421 2.536 1.831 - 2TET H35 85 2.334 2.415 1.725 - 2TET H36 86 2.516 2.438 1.724 - 2TET H37 87 2.250 1.863 1.862 - 2TET H38 88 2.131 1.915 2.083 - 3TET C45 89 2.318 2.342 2.117 - 3TET O5 90 2.428 2.322 2.171 - 3TET C46 91 2.197 2.383 2.196 - 3TET C47 92 2.073 2.380 2.136 - 3TET C48 93 1.955 2.408 2.211 - 3TET C49 94 1.960 2.453 2.343 - 3TET C50 95 1.832 2.483 2.420 - 3TET C51 96 1.811 2.454 2.556 - 3TET C52 97 1.690 2.511 2.619 - 3TET C53 98 1.609 2.601 2.550 - 3TET O6 99 1.494 2.656 2.604 - 3TET C54 100 1.502 2.701 2.737 - 3TET C55 101 1.636 2.622 2.417 - 3TET C56 102 1.745 2.569 2.354 - 3TET C57 103 1.894 2.355 2.641 - 3TET C58 104 1.953 2.392 2.758 - 3TET C59 105 2.031 2.297 2.829 - 3TET C60 106 2.033 2.163 2.786 - 3TET C61 107 1.963 2.125 2.671 - 3TET C62 108 1.896 2.223 2.595 - 3TET C63 109 1.983 1.978 2.620 - 3TET N3 110 2.089 1.974 2.511 - 3TET C64 111 1.856 1.926 2.564 - 3TET C65 112 2.089 2.453 2.400 - 3TET C66 113 2.207 2.419 2.333 - 3TET H39 114 2.051 2.345 2.035 - 3TET H40 115 1.854 2.393 2.174 - 3TET H41 116 1.675 2.490 2.724 - 3TET H42 117 1.603 2.737 2.759 - 3TET H43 118 1.481 2.616 2.804 - 3TET H44 119 1.431 2.783 2.752 - 3TET H45 120 1.554 2.670 2.365 - 3TET H46 121 1.761 2.597 2.251 - 3TET H47 122 1.959 2.493 2.795 - 3TET H48 123 2.082 2.331 2.918 - 3TET H49 124 2.090 2.085 2.836 - 3TET H50 125 1.848 2.198 2.501 - 3TET H51 126 2.005 1.909 2.703 - 3TET H52 127 2.066 2.008 2.418 - 3TET H53 128 1.855 1.961 2.461 - 3TET H54 129 1.767 1.958 2.618 - 3TET H55 130 1.858 1.816 2.556 - 3TET H56 131 2.102 2.471 2.505 - 3TET H57 132 2.302 2.415 2.385 - 4TET C67 133 2.221 1.943 2.525 - 4TET O7 134 2.259 1.910 2.641 - 4TET C68 135 2.312 1.914 2.413 - 4TET C69 136 2.303 1.987 2.293 - 4TET C70 137 2.384 1.948 2.184 - 4TET C71 138 2.482 1.847 2.199 - 4TET C72 139 2.561 1.799 2.082 - 4TET C73 140 2.698 1.819 2.057 - 4TET C74 141 2.759 1.754 1.952 - 4TET C75 142 2.687 1.669 1.865 - 4TET O8 143 2.742 1.611 1.751 - 4TET C76 144 2.865 1.659 1.692 - 4TET C77 145 2.552 1.646 1.890 - 4TET C78 146 2.489 1.715 1.996 - 4TET C79 147 2.779 1.897 2.150 - 4TET C80 148 2.901 1.850 2.192 - 4TET C81 149 2.983 1.922 2.276 - 4TET C82 150 2.948 2.056 2.311 - 4TET C83 151 2.832 2.113 2.263 - 4TET C84 152 2.745 2.033 2.184 - 4TET C85 153 2.794 2.255 2.294 - 4TET N4 154 2.658 2.258 2.359 - 4TET C86 155 2.786 2.342 2.166 - 4TET C87 156 2.498 1.786 2.322 - 4TET C88 157 2.411 1.819 2.427 - 4TET H58 158 2.238 2.073 2.290 - 4TET H59 159 2.378 1.994 2.086 - 4TET H60 160 2.862 1.771 1.926 - 4TET H61 161 2.900 1.587 1.616 - 4TET H62 162 2.941 1.656 1.771 - 4TET H63 163 2.845 1.753 1.640 - 4TET H64 164 2.495 1.578 1.828 - 4TET H65 165 2.383 1.694 2.012 - 4TET H66 166 2.936 1.754 2.155 - 4TET H67 167 3.080 1.883 2.304 - 4TET H68 168 3.017 2.111 2.374 - 4TET H69 169 2.655 2.079 2.143 - 4TET H70 170 2.868 2.293 2.363 - 4TET H71 171 2.573 2.264 2.303 - 4TET H72 172 2.701 2.316 2.102 - 4TET H73 173 2.881 2.330 2.112 - 4TET H74 174 2.771 2.448 2.193 - 4TET H75 175 2.572 1.706 2.328 - 4TET H76 176 2.427 1.760 2.517 - 5CAP C89 177 2.120 2.330 1.520 - 5CAP O9 178 1.989 2.350 1.557 - 5CAP H77 179 2.167 2.267 1.596 - 5CAP H78 180 2.184 2.419 1.510 - 5CAP H79 181 2.120 2.290 1.418 - 6CAP C90 182 2.558 2.417 2.743 - 6CAP C91 183 2.483 2.295 2.680 - 6CAP C92 184 2.330 2.317 2.693 - 6CAP C93 185 2.516 2.164 2.755 - 6CAP O10 186 2.517 2.288 2.535 - 6CAP C94 187 2.642 2.257 2.498 - 6CAP O11 188 2.736 2.233 2.569 - 6CAP H80 189 2.654 2.396 2.790 - 6CAP H81 190 2.497 2.457 2.825 - 6CAP H82 191 2.575 2.498 2.672 - 6CAP H83 192 2.301 2.339 2.796 - 6CAP H84 193 2.275 2.231 2.652 - 6CAP H85 194 2.305 2.409 2.639 - 6CAP H86 195 2.462 2.075 2.723 - 6CAP H87 196 2.623 2.142 2.738 - 6CAP H88 197 2.502 2.183 2.862 - 4.30579 4.30579 4.30579 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 65000.0 - 197 - 1TET C1 1 1.948 2.408 1.734 - 1TET O1 2 2.042 2.425 1.813 - 1TET C2 3 1.815 2.387 1.797 - 1TET C3 4 1.717 2.330 1.718 - 1TET C4 5 1.582 2.320 1.767 - 1TET C5 6 1.542 2.366 1.892 - 1TET C6 7 1.395 2.360 1.926 - 1TET C7 8 1.343 2.316 2.050 - 1TET C8 9 1.201 2.308 2.068 - 1TET C9 10 1.114 2.365 1.966 - 1TET O2 11 0.974 2.370 1.970 - 1TET C10 12 0.914 2.332 2.093 - 1TET C11 13 1.171 2.427 1.853 - 1TET C12 14 1.308 2.412 1.831 - 1TET C13 15 1.430 2.272 2.155 - 1TET C14 16 1.423 2.338 2.278 - 1TET C15 17 1.512 2.301 2.383 - 1TET C16 18 1.599 2.199 2.368 - 1TET C17 19 1.617 2.136 2.245 - 1TET C18 20 1.526 2.176 2.138 - 1TET C19 21 1.728 2.026 2.235 - 1TET N1 22 1.803 2.041 2.113 - 1TET C20 23 1.668 1.886 2.224 - 1TET C21 24 1.639 2.433 1.962 - 1TET C22 25 1.779 2.437 1.919 - 1TET H1 26 1.741 2.289 1.619 - 1TET H2 27 1.511 2.275 1.698 - 1TET H3 28 1.155 2.268 2.158 - 1TET H4 29 0.950 2.233 2.122 - 1TET H5 30 0.805 2.332 2.080 - 1TET H6 31 0.936 2.402 2.173 - 1TET H7 32 1.111 2.479 1.779 - 1TET H8 33 1.357 2.456 1.745 - 1TET H9 34 1.353 2.418 2.294 - 1TET H10 35 1.505 2.350 2.480 - 1TET H11 36 1.671 2.172 2.444 - 1TET H12 37 1.535 2.129 2.041 - 1TET H13 38 1.800 2.032 2.318 - 1TET H14 39 1.757 2.071 2.027 - 1TET H15 40 1.600 1.882 2.138 - 1TET H16 41 1.620 1.866 2.319 - 1TET H17 42 1.743 1.807 2.214 - 1TET H18 43 1.603 2.478 2.053 - 1TET H19 44 1.853 2.486 1.981 - 2TET C23 45 1.936 2.000 2.104 - 2TET O3 46 2.000 1.959 2.203 - 2TET C24 47 1.999 1.993 1.972 - 2TET C25 48 1.935 2.057 1.856 - 2TET C26 49 1.996 2.052 1.732 - 2TET C27 50 2.108 1.969 1.709 - 2TET C28 51 2.164 1.957 1.572 - 2TET C29 52 2.299 1.983 1.537 - 2TET C30 53 2.340 1.969 1.400 - 2TET C31 54 2.251 1.922 1.302 - 2TET O4 55 2.278 1.916 1.167 - 2TET C32 56 2.375 2.004 1.110 - 2TET C33 57 2.124 1.885 1.341 - 2TET C34 58 2.082 1.902 1.469 - 2TET C35 59 2.399 2.028 1.635 - 2TET C36 60 2.514 1.952 1.657 - 2TET C37 61 2.612 1.994 1.753 - 2TET C38 62 2.589 2.109 1.827 - 2TET C39 63 2.471 2.186 1.805 - 2TET C40 64 2.378 2.140 1.711 - 2TET C41 65 2.454 2.308 1.883 - 2TET N2 66 2.346 2.296 1.976 - 2TET C42 67 2.423 2.433 1.804 - 2TET C43 68 2.167 1.903 1.815 - 2TET C44 69 2.115 1.913 1.944 - 2TET H20 70 1.843 2.114 1.861 - 2TET H21 71 1.955 2.109 1.650 - 2TET H22 72 2.438 1.994 1.362 - 2TET H23 73 2.470 2.009 1.166 - 2TET H24 74 2.338 2.107 1.101 - 2TET H25 75 2.400 1.968 1.010 - 2TET H26 76 2.056 1.848 1.265 - 2TET H27 77 1.978 1.875 1.484 - 2TET H28 78 2.534 1.856 1.612 - 2TET H29 79 2.705 1.938 1.761 - 2TET H30 80 2.665 2.138 1.899 - 2TET H31 81 2.288 2.199 1.694 - 2TET H32 82 2.545 2.335 1.937 - 2TET H33 83 2.253 2.285 1.933 - 2TET H34 84 2.507 2.461 1.741 - 2TET H35 85 2.400 2.515 1.873 - 2TET H36 86 2.332 2.414 1.746 - 2TET H37 87 2.261 1.849 1.801 - 2TET H38 88 2.162 1.859 2.025 - 3TET C45 89 2.348 2.337 2.107 - 3TET O5 90 2.456 2.359 2.155 - 3TET C46 91 2.222 2.359 2.178 - 3TET C47 92 2.093 2.328 2.125 - 3TET C48 93 1.977 2.368 2.195 - 3TET C49 94 1.980 2.436 2.309 - 3TET C50 95 1.868 2.492 2.375 - 3TET C51 96 1.826 2.475 2.508 - 3TET C52 97 1.709 2.536 2.552 - 3TET C53 98 1.641 2.623 2.473 - 3TET O6 99 1.529 2.675 2.525 - 3TET C54 100 1.430 2.736 2.436 - 3TET C55 101 1.684 2.653 2.341 - 3TET C56 102 1.791 2.583 2.289 - 3TET C57 103 1.882 2.376 2.606 - 3TET C58 104 1.909 2.425 2.735 - 3TET C59 105 1.958 2.334 2.834 - 3TET C60 106 1.990 2.204 2.797 - 3TET C61 107 1.958 2.156 2.672 - 3TET C62 108 1.907 2.247 2.577 - 3TET C63 109 1.990 2.013 2.638 - 3TET N3 110 2.089 2.001 2.536 - 3TET C64 111 1.866 1.935 2.612 - 3TET C65 112 2.105 2.469 2.364 - 3TET C66 113 2.222 2.430 2.302 - 3TET H39 114 2.078 2.266 2.038 - 3TET H40 115 1.878 2.339 2.159 - 3TET H41 116 1.669 2.528 2.653 - 3TET H42 117 1.468 2.821 2.379 - 3TET H43 118 1.344 2.773 2.493 - 3TET H44 119 1.389 2.657 2.373 - 3TET H45 120 1.633 2.725 2.278 - 3TET H46 121 1.823 2.607 2.187 - 3TET H47 122 1.890 2.528 2.765 - 3TET H48 123 1.971 2.366 2.936 - 3TET H49 124 2.042 2.137 2.864 - 3TET H50 125 1.892 2.216 2.474 - 3TET H51 126 2.027 1.969 2.731 - 3TET H52 127 2.054 1.989 2.441 - 3TET H53 128 1.889 1.829 2.597 - 3TET H54 129 1.807 1.971 2.527 - 3TET H55 130 1.804 1.938 2.702 - 3TET H56 131 2.107 2.530 2.453 - 3TET H57 132 2.314 2.461 2.351 - 4TET C67 133 2.220 1.953 2.556 - 4TET O7 134 2.260 1.938 2.671 - 4TET C68 135 2.306 1.920 2.437 - 4TET C69 136 2.281 1.975 2.308 - 4TET C70 137 2.366 1.945 2.197 - 4TET C71 138 2.464 1.849 2.213 - 4TET C72 139 2.543 1.802 2.100 - 4TET C73 140 2.686 1.805 2.093 - 4TET C74 141 2.758 1.742 1.989 - 4TET C75 142 2.688 1.671 1.893 - 4TET O8 143 2.758 1.610 1.796 - 4TET C76 144 2.689 1.513 1.707 - 4TET C77 145 2.552 1.663 1.905 - 4TET C78 146 2.478 1.723 2.004 - 4TET C79 147 2.760 1.877 2.191 - 4TET C80 148 2.868 1.811 2.252 - 4TET C81 149 2.960 1.886 2.327 - 4TET C82 150 2.931 2.022 2.349 - 4TET C83 151 2.827 2.090 2.286 - 4TET C84 152 2.731 2.016 2.210 - 4TET C85 153 2.811 2.244 2.313 - 4TET N4 154 2.675 2.257 2.367 - 4TET C86 155 2.824 2.322 2.181 - 4TET C87 156 2.483 1.792 2.344 - 4TET C88 157 2.414 1.836 2.451 - 4TET H58 158 2.199 2.047 2.303 - 4TET H59 159 2.358 2.006 2.108 - 4TET H60 160 2.865 1.742 1.983 - 4TET H61 161 2.767 1.463 1.649 - 4TET H62 162 2.624 1.569 1.640 - 4TET H63 163 2.639 1.435 1.765 - 4TET H64 164 2.494 1.601 1.838 - 4TET H65 165 2.375 1.696 2.021 - 4TET H66 166 2.886 1.706 2.229 - 4TET H67 167 3.043 1.835 2.374 - 4TET H68 168 2.997 2.076 2.416 - 4TET H69 169 2.643 2.062 2.166 - 4TET H70 170 2.889 2.280 2.381 - 4TET H71 171 2.596 2.266 2.303 - 4TET H72 172 2.739 2.306 2.114 - 4TET H73 173 2.911 2.273 2.136 - 4TET H74 174 2.839 2.430 2.189 - 4TET H75 175 2.570 1.728 2.354 - 4TET H76 176 2.438 1.798 2.550 - 5CAP C89 177 2.085 2.415 1.539 - 5CAP O9 178 1.958 2.396 1.599 - 5CAP H77 179 2.147 2.491 1.586 - 5CAP H78 180 2.078 2.439 1.433 - 5CAP H79 181 2.142 2.322 1.548 - 6CAP C90 182 2.506 2.456 2.712 - 6CAP C91 183 2.452 2.328 2.646 - 6CAP C92 184 2.306 2.350 2.622 - 6CAP C93 185 2.467 2.204 2.740 - 6CAP O10 186 2.511 2.303 2.516 - 6CAP C94 187 2.647 2.275 2.501 - 6CAP O11 188 2.731 2.258 2.585 - 6CAP H80 189 2.612 2.448 2.737 - 6CAP H81 190 2.456 2.487 2.804 - 6CAP H82 191 2.495 2.536 2.637 - 6CAP H83 192 2.250 2.370 2.713 - 6CAP H84 193 2.266 2.264 2.566 - 6CAP H85 194 2.297 2.435 2.553 - 6CAP H86 195 2.569 2.201 2.780 - 6CAP H87 196 2.400 2.223 2.824 - 6CAP H88 197 2.450 2.111 2.685 - 4.31065 4.31065 4.31065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 65800.0 - 197 - 1TET C1 1 1.953 2.414 1.728 - 1TET O1 2 2.045 2.427 1.808 - 1TET C2 3 1.816 2.403 1.783 - 1TET C3 4 1.721 2.338 1.709 - 1TET C4 5 1.587 2.331 1.751 - 1TET C5 6 1.545 2.382 1.872 - 1TET C6 7 1.403 2.379 1.904 - 1TET C7 8 1.344 2.336 2.029 - 1TET C8 9 1.205 2.356 2.051 - 1TET C9 10 1.126 2.411 1.949 - 1TET O2 11 0.989 2.416 1.971 - 1TET C10 12 0.898 2.435 1.860 - 1TET C11 13 1.182 2.443 1.826 - 1TET C12 14 1.318 2.432 1.804 - 1TET C13 15 1.425 2.281 2.141 - 1TET C14 16 1.417 2.343 2.266 - 1TET C15 17 1.497 2.291 2.369 - 1TET C16 18 1.582 2.183 2.349 - 1TET C17 19 1.575 2.113 2.234 - 1TET C18 20 1.499 2.160 2.126 - 1TET C19 21 1.650 1.981 2.223 - 1TET N1 22 1.733 1.982 2.105 - 1TET C20 23 1.552 1.863 2.221 - 1TET C21 24 1.642 2.444 1.957 - 1TET C22 25 1.775 2.450 1.912 - 1TET H1 26 1.752 2.300 1.613 - 1TET H2 27 1.509 2.294 1.686 - 1TET H3 28 1.155 2.329 2.143 - 1TET H4 29 0.794 2.419 1.891 - 1TET H5 30 0.925 2.367 1.778 - 1TET H6 31 0.908 2.537 1.825 - 1TET H7 32 1.124 2.482 1.743 - 1TET H8 33 1.361 2.457 1.708 - 1TET H9 34 1.361 2.432 2.293 - 1TET H10 35 1.499 2.339 2.466 - 1TET H11 36 1.652 2.153 2.426 - 1TET H12 37 1.490 2.110 2.030 - 1TET H13 38 1.712 1.974 2.312 - 1TET H14 39 1.689 1.982 2.012 - 1TET H15 40 1.607 1.769 2.225 - 1TET H16 41 1.490 1.869 2.131 - 1TET H17 42 1.489 1.877 2.310 - 1TET H18 43 1.614 2.491 2.052 - 1TET H19 44 1.851 2.494 1.975 - 2TET C23 45 1.872 1.966 2.109 - 2TET O3 46 1.934 1.939 2.216 - 2TET C24 47 1.944 1.972 1.979 - 2TET C25 48 1.896 2.020 1.857 - 2TET C26 49 1.972 2.018 1.741 - 2TET C27 50 2.101 1.970 1.738 - 2TET C28 51 2.174 1.963 1.612 - 2TET C29 52 2.307 1.996 1.587 - 2TET C30 53 2.364 1.987 1.460 - 2TET C31 54 2.290 1.937 1.353 - 2TET O4 55 2.357 1.939 1.232 - 2TET C32 56 2.293 1.872 1.125 - 2TET C33 57 2.157 1.902 1.373 - 2TET C34 58 2.101 1.912 1.499 - 2TET C35 59 2.406 2.046 1.691 - 2TET C36 60 2.530 1.986 1.699 - 2TET C37 61 2.630 2.040 1.788 - 2TET C38 62 2.594 2.155 1.868 - 2TET C39 63 2.474 2.218 1.852 - 2TET C40 64 2.381 2.157 1.767 - 2TET C41 65 2.441 2.341 1.925 - 2TET N2 66 2.324 2.321 2.006 - 2TET C42 67 2.416 2.469 1.844 - 2TET C43 68 2.154 1.923 1.862 - 2TET C44 69 2.080 1.920 1.978 - 2TET H20 70 1.798 2.066 1.861 - 2TET H21 71 1.921 2.056 1.652 - 2TET H22 72 2.465 2.023 1.442 - 2TET H23 73 2.259 1.770 1.148 - 2TET H24 74 2.357 1.869 1.035 - 2TET H25 75 2.203 1.928 1.100 - 2TET H26 76 2.102 1.857 1.291 - 2TET H27 77 2.000 1.878 1.520 - 2TET H28 78 2.552 1.893 1.647 - 2TET H29 79 2.723 1.985 1.799 - 2TET H30 80 2.679 2.193 1.922 - 2TET H31 81 2.279 2.196 1.768 - 2TET H32 82 2.521 2.374 1.991 - 2TET H33 83 2.239 2.362 1.970 - 2TET H34 84 2.501 2.498 1.782 - 2TET H35 85 2.407 2.553 1.914 - 2TET H36 86 2.325 2.460 1.784 - 2TET H37 87 2.260 1.898 1.863 - 2TET H38 88 2.130 1.885 2.067 - 3TET C45 89 2.328 2.304 2.144 - 3TET O5 90 2.438 2.286 2.204 - 3TET C46 91 2.205 2.322 2.220 - 3TET C47 92 2.084 2.298 2.154 - 3TET C48 93 1.957 2.323 2.214 - 3TET C49 94 1.952 2.382 2.342 - 3TET C50 95 1.826 2.444 2.393 - 3TET C51 96 1.796 2.434 2.536 - 3TET C52 97 1.690 2.514 2.580 - 3TET C53 98 1.618 2.595 2.495 - 3TET O6 99 1.507 2.661 2.542 - 3TET C54 100 1.481 2.788 2.497 - 3TET C55 101 1.654 2.609 2.362 - 3TET C56 102 1.756 2.527 2.309 - 3TET C57 103 1.860 2.352 2.637 - 3TET C58 104 1.908 2.406 2.762 - 3TET C59 105 1.991 2.323 2.841 - 3TET C60 106 2.028 2.195 2.802 - 3TET C61 107 1.975 2.140 2.683 - 3TET C62 108 1.889 2.220 2.605 - 3TET C63 109 2.007 1.994 2.648 - 3TET N3 110 2.097 1.990 2.526 - 3TET C64 111 1.879 1.916 2.617 - 3TET C65 112 2.072 2.405 2.413 - 3TET C66 113 2.195 2.372 2.353 - 3TET H39 114 2.089 2.255 2.054 - 3TET H40 115 1.871 2.305 2.150 - 3TET H41 116 1.658 2.502 2.683 - 3TET H42 117 1.562 2.859 2.518 - 3TET H43 118 1.394 2.831 2.549 - 3TET H44 119 1.458 2.783 2.391 - 3TET H45 120 1.605 2.673 2.288 - 3TET H46 121 1.790 2.534 2.207 - 3TET H47 122 1.897 2.510 2.786 - 3TET H48 123 2.024 2.363 2.936 - 3TET H49 124 2.090 2.132 2.865 - 3TET H50 125 1.856 2.183 2.508 - 3TET H51 126 2.051 1.944 2.736 - 3TET H52 127 2.058 2.016 2.436 - 3TET H53 128 1.911 1.823 2.569 - 3TET H54 129 1.812 1.971 2.551 - 3TET H55 130 1.820 1.892 2.707 - 3TET H56 131 2.064 2.453 2.511 - 3TET H57 132 2.293 2.398 2.391 - 4TET C67 133 2.231 1.955 2.531 - 4TET O7 134 2.275 1.922 2.642 - 4TET C68 135 2.324 1.935 2.414 - 4TET C69 136 2.290 1.977 2.281 - 4TET C70 137 2.369 1.942 2.176 - 4TET C71 138 2.492 1.882 2.193 - 4TET C72 139 2.565 1.827 2.077 - 4TET C73 140 2.708 1.829 2.067 - 4TET C74 141 2.763 1.760 1.956 - 4TET C75 142 2.694 1.683 1.866 - 4TET O8 143 2.768 1.619 1.766 - 4TET C76 144 2.691 1.555 1.664 - 4TET C77 145 2.547 1.690 1.877 - 4TET C78 146 2.489 1.752 1.980 - 4TET C79 147 2.795 1.914 2.145 - 4TET C80 148 2.924 1.862 2.175 - 4TET C81 149 3.022 1.942 2.233 - 4TET C82 150 2.982 2.073 2.274 - 4TET C83 151 2.855 2.122 2.251 - 4TET C84 152 2.764 2.047 2.175 - 4TET C85 153 2.825 2.259 2.305 - 4TET N4 154 2.692 2.271 2.364 - 4TET C86 155 2.823 2.360 2.186 - 4TET C87 156 2.535 1.853 2.324 - 4TET C88 157 2.447 1.875 2.428 - 4TET H58 158 2.194 2.024 2.268 - 4TET H59 159 2.336 1.970 2.077 - 4TET H60 160 2.869 1.765 1.939 - 4TET H61 161 2.761 1.499 1.602 - 4TET H62 162 2.649 1.635 1.604 - 4TET H63 163 2.622 1.477 1.696 - 4TET H64 164 2.479 1.635 1.812 - 4TET H65 165 2.381 1.753 1.983 - 4TET H66 166 2.954 1.762 2.149 - 4TET H67 167 3.120 1.902 2.256 - 4TET H68 168 3.065 2.133 2.309 - 4TET H69 169 2.665 2.086 2.150 - 4TET H70 170 2.895 2.290 2.383 - 4TET H71 171 2.613 2.266 2.301 - 4TET H72 172 2.736 2.333 2.125 - 4TET H73 173 2.916 2.356 2.129 - 4TET H74 174 2.812 2.461 2.226 - 4TET H75 175 2.626 1.799 2.341 - 4TET H76 176 2.463 1.836 2.529 - 5CAP C89 177 2.108 2.331 1.557 - 5CAP O9 178 1.975 2.380 1.594 - 5CAP H77 179 2.147 2.259 1.631 - 5CAP H78 180 2.177 2.415 1.547 - 5CAP H79 181 2.096 2.270 1.468 - 6CAP C90 182 2.549 2.422 2.745 - 6CAP C91 183 2.492 2.308 2.671 - 6CAP C92 184 2.341 2.336 2.666 - 6CAP C93 185 2.509 2.173 2.740 - 6CAP O10 186 2.541 2.296 2.534 - 6CAP C94 187 2.665 2.269 2.502 - 6CAP O11 188 2.753 2.241 2.573 - 6CAP H80 189 2.658 2.415 2.752 - 6CAP H81 190 2.509 2.428 2.848 - 6CAP H82 191 2.528 2.519 2.698 - 6CAP H83 192 2.296 2.265 2.595 - 6CAP H84 193 2.333 2.441 2.634 - 6CAP H85 194 2.296 2.328 2.765 - 6CAP H86 195 2.485 2.093 2.669 - 6CAP H87 196 2.614 2.159 2.765 - 6CAP H88 197 2.449 2.160 2.830 - 4.33388 4.33388 4.33388 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66200.0 - 197 - 1TET C1 1 1.869 1.965 1.583 - 1TET O1 2 1.976 1.907 1.585 - 1TET C2 3 1.759 1.909 1.669 - 1TET C3 4 1.773 1.795 1.744 - 1TET C4 5 1.667 1.741 1.817 - 1TET C5 6 1.545 1.819 1.826 - 1TET C6 7 1.426 1.776 1.902 - 1TET C7 8 1.368 1.853 2.009 - 1TET C8 9 1.267 1.794 2.078 - 1TET C9 10 1.218 1.667 2.057 - 1TET O2 11 1.111 1.615 2.124 - 1TET C10 12 0.996 1.702 2.125 - 1TET C11 13 1.276 1.592 1.958 - 1TET C12 14 1.380 1.645 1.885 - 1TET C13 15 1.423 1.972 2.069 - 1TET C14 16 1.355 2.089 2.107 - 1TET C15 17 1.418 2.193 2.173 - 1TET C16 18 1.554 2.184 2.212 - 1TET C17 19 1.631 2.071 2.170 - 1TET C18 20 1.562 1.968 2.097 - 1TET C19 21 1.779 2.064 2.207 - 1TET N1 22 1.854 2.098 2.090 - 1TET C20 23 1.830 1.933 2.251 - 1TET C21 24 1.532 1.947 1.766 - 1TET C22 25 1.640 1.993 1.691 - 1TET H1 26 1.871 1.746 1.748 - 1TET H2 27 1.670 1.641 1.858 - 1TET H3 28 1.221 1.846 2.161 - 1TET H4 29 1.008 1.790 2.189 - 1TET H5 30 0.909 1.652 2.166 - 1TET H6 31 0.968 1.740 2.026 - 1TET H7 32 1.255 1.486 1.941 - 1TET H8 33 1.438 1.578 1.823 - 1TET H9 34 1.247 2.093 2.090 - 1TET H10 35 1.361 2.280 2.204 - 1TET H11 36 1.602 2.260 2.273 - 1TET H12 37 1.629 1.886 2.076 - 1TET H13 38 1.800 2.129 2.292 - 1TET H14 39 1.831 2.043 2.008 - 1TET H15 40 1.770 1.899 2.337 - 1TET H16 41 1.934 1.917 2.279 - 1TET H17 42 1.812 1.859 2.172 - 1TET H18 43 1.439 2.001 1.769 - 1TET H19 44 1.625 2.089 1.642 - 2TET C23 45 1.884 2.233 2.062 - 2TET O3 46 1.861 2.323 2.143 - 2TET C24 47 1.961 2.265 1.939 - 2TET C25 48 1.980 2.400 1.903 - 2TET C26 49 2.050 2.436 1.787 - 2TET C27 50 2.110 2.337 1.711 - 2TET C28 51 2.181 2.380 1.586 - 2TET C29 52 2.300 2.309 1.536 - 2TET C30 53 2.352 2.354 1.414 - 2TET C31 54 2.298 2.455 1.339 - 2TET O4 55 2.355 2.483 1.215 - 2TET C32 56 2.312 2.605 1.152 - 2TET C33 57 2.183 2.517 1.388 - 2TET C34 58 2.125 2.479 1.505 - 2TET C35 59 2.370 2.210 1.622 - 2TET C36 60 2.392 2.083 1.565 - 2TET C37 61 2.464 1.991 1.638 - 2TET C38 62 2.510 2.016 1.768 - 2TET C39 63 2.482 2.139 1.826 - 2TET C40 64 2.405 2.236 1.752 - 2TET C41 65 2.529 2.185 1.964 - 2TET N2 66 2.423 2.249 2.037 - 2TET C42 67 2.648 2.278 1.945 - 2TET C43 68 2.094 2.202 1.750 - 2TET C44 69 2.019 2.167 1.862 - 2TET H20 70 1.936 2.479 1.965 - 2TET H21 71 2.061 2.543 1.769 - 2TET H22 72 2.440 2.310 1.370 - 2TET H23 73 2.214 2.595 1.102 - 2TET H24 74 2.376 2.622 1.066 - 2TET H25 75 2.315 2.691 1.220 - 2TET H26 76 2.128 2.585 1.326 - 2TET H27 77 2.026 2.517 1.527 - 2TET H28 78 2.353 2.056 1.467 - 2TET H29 79 2.486 1.890 1.603 - 2TET H30 80 2.569 1.942 1.822 - 2TET H31 81 2.385 2.334 1.796 - 2TET H32 82 2.543 2.096 2.027 - 2TET H33 83 2.348 2.284 1.977 - 2TET H34 84 2.709 2.300 2.033 - 2TET H35 85 2.615 2.373 1.903 - 2TET H36 86 2.717 2.237 1.870 - 2TET H37 87 2.141 2.127 1.688 - 2TET H38 88 2.016 2.061 1.884 - 3TET C45 89 2.438 2.295 2.168 - 3TET O5 90 2.521 2.245 2.243 - 3TET C46 91 2.354 2.401 2.216 - 3TET C47 92 2.260 2.459 2.135 - 3TET C48 93 2.170 2.560 2.181 - 3TET C49 94 2.191 2.614 2.310 - 3TET C50 95 2.111 2.734 2.349 - 3TET C51 96 2.051 2.759 2.474 - 3TET C52 97 1.991 2.881 2.505 - 3TET C53 98 1.996 2.984 2.414 - 3TET O6 99 1.938 3.103 2.447 - 3TET C54 100 1.840 3.143 2.352 - 3TET C55 101 2.058 2.961 2.291 - 3TET C56 102 2.107 2.837 2.256 - 3TET C57 103 2.043 2.653 2.584 - 3TET C58 104 2.084 2.686 2.713 - 3TET C59 105 2.074 2.596 2.819 - 3TET C60 106 2.028 2.466 2.795 - 3TET C61 107 1.982 2.430 2.667 - 3TET C62 108 1.990 2.526 2.562 - 3TET C63 109 1.922 2.293 2.641 - 3TET N3 110 1.992 2.217 2.535 - 3TET C64 111 1.782 2.304 2.585 - 3TET C65 112 2.284 2.552 2.395 - 3TET C66 113 2.364 2.447 2.347 - 3TET H39 114 2.256 2.432 2.029 - 3TET H40 115 2.091 2.598 2.117 - 3TET H41 116 1.938 2.899 2.598 - 3TET H42 117 1.773 3.204 2.414 - 3TET H43 118 1.777 3.060 2.319 - 3TET H44 119 1.870 3.203 2.266 - 3TET H45 120 2.064 3.047 2.225 - 3TET H46 121 2.152 2.825 2.157 - 3TET H47 122 2.117 2.785 2.735 - 3TET H48 123 2.102 2.639 2.914 - 3TET H49 124 2.025 2.395 2.876 - 3TET H50 125 1.956 2.500 2.463 - 3TET H51 126 1.929 2.235 2.734 - 3TET H52 127 1.997 2.263 2.444 - 3TET H53 128 1.746 2.202 2.575 - 3TET H54 129 1.785 2.345 2.483 - 3TET H55 130 1.719 2.359 2.655 - 3TET H56 131 2.291 2.592 2.496 - 3TET H57 132 2.429 2.392 2.413 - 4TET C67 133 2.086 2.113 2.556 - 4TET O7 134 2.094 2.070 2.670 - 4TET C68 135 2.146 2.047 2.438 - 4TET C69 136 2.149 2.108 2.307 - 4TET C70 137 2.211 2.039 2.200 - 4TET C71 138 2.254 1.908 2.219 - 4TET C72 139 2.300 1.840 2.103 - 4TET C73 140 2.425 1.769 2.090 - 4TET C74 141 2.456 1.696 1.971 - 4TET C75 142 2.376 1.703 1.853 - 4TET O8 143 2.407 1.660 1.731 - 4TET C76 144 2.529 1.591 1.710 - 4TET C77 145 2.250 1.774 1.869 - 4TET C78 146 2.216 1.832 1.991 - 4TET C79 147 2.517 1.760 2.204 - 4TET C80 148 2.564 1.636 2.252 - 4TET C81 149 2.667 1.628 2.350 - 4TET C82 150 2.720 1.744 2.397 - 4TET C83 151 2.677 1.870 2.355 - 4TET C84 152 2.577 1.875 2.255 - 4TET C85 153 2.746 1.996 2.410 - 4TET N4 154 2.644 2.086 2.458 - 4TET C86 155 2.827 2.063 2.301 - 4TET C87 156 2.246 1.846 2.344 - 4TET C88 157 2.198 1.919 2.452 - 4TET H58 158 2.112 2.209 2.290 - 4TET H59 159 2.214 2.092 2.104 - 4TET H60 160 2.550 1.643 1.972 - 4TET H61 161 2.611 1.645 1.759 - 4TET H62 162 2.549 1.595 1.603 - 4TET H63 163 2.536 1.494 1.757 - 4TET H64 164 2.185 1.772 1.782 - 4TET H65 165 2.124 1.889 1.994 - 4TET H66 166 2.524 1.543 2.213 - 4TET H67 167 2.690 1.529 2.386 - 4TET H68 168 2.798 1.744 2.472 - 4TET H69 169 2.540 1.966 2.211 - 4TET H70 170 2.818 1.966 2.487 - 4TET H71 171 2.569 2.124 2.401 - 4TET H72 172 2.891 1.991 2.251 - 4TET H73 173 2.893 2.140 2.342 - 4TET H74 174 2.770 2.108 2.218 - 4TET H75 175 2.283 1.744 2.350 - 4TET H76 176 2.200 1.868 2.548 - 5CAP C89 177 1.941 2.135 1.433 - 5CAP O9 178 1.835 2.069 1.503 - 5CAP H77 179 1.947 2.242 1.455 - 5CAP H78 180 1.925 2.120 1.325 - 5CAP H79 181 2.038 2.093 1.463 - 6CAP C90 182 2.590 2.275 2.840 - 6CAP C91 183 2.478 2.230 2.750 - 6CAP C92 184 2.382 2.352 2.730 - 6CAP C93 185 2.402 2.110 2.810 - 6CAP O10 186 2.519 2.203 2.613 - 6CAP C94 187 2.618 2.110 2.593 - 6CAP O11 188 2.683 2.049 2.678 - 6CAP H80 189 2.658 2.191 2.861 - 6CAP H81 190 2.550 2.320 2.932 - 6CAP H82 191 2.645 2.351 2.785 - 6CAP H83 192 2.306 2.325 2.656 - 6CAP H84 193 2.435 2.441 2.693 - 6CAP H85 194 2.332 2.379 2.823 - 6CAP H86 195 2.351 2.056 2.729 - 6CAP H87 196 2.467 2.043 2.868 - 6CAP H88 197 2.324 2.142 2.879 - 4.35324 4.35324 4.35324 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66400.0 - 197 - 1TET C1 1 1.696 2.080 1.568 - 1TET O1 2 1.745 2.174 1.504 - 1TET C2 3 1.591 2.112 1.667 - 1TET C3 4 1.510 2.006 1.720 - 1TET C4 5 1.397 2.029 1.801 - 1TET C5 6 1.377 2.161 1.840 - 1TET C6 7 1.259 2.186 1.933 - 1TET C7 8 1.264 2.264 2.053 - 1TET C8 9 1.140 2.296 2.120 - 1TET C9 10 1.015 2.242 2.082 - 1TET O2 11 0.906 2.266 2.164 - 1TET C10 12 0.802 2.168 2.163 - 1TET C11 13 1.013 2.170 1.961 - 1TET C12 14 1.129 2.151 1.883 - 1TET C13 15 1.391 2.306 2.116 - 1TET C14 16 1.399 2.439 2.155 - 1TET C15 17 1.515 2.480 2.220 - 1TET C16 18 1.624 2.397 2.245 - 1TET C17 19 1.618 2.259 2.194 - 1TET C18 20 1.499 2.219 2.132 - 1TET C19 21 1.731 2.156 2.202 - 1TET N1 22 1.793 2.144 2.071 - 1TET C20 23 1.686 2.024 2.260 - 1TET C21 24 1.453 2.266 1.789 - 1TET C22 25 1.561 2.242 1.698 - 1TET H1 26 1.530 1.901 1.698 - 1TET H2 27 1.335 1.949 1.842 - 1TET H3 28 1.150 2.350 2.214 - 1TET H4 29 0.726 2.197 2.237 - 1TET H5 30 0.849 2.072 2.188 - 1TET H6 31 0.754 2.155 2.066 - 1TET H7 32 0.917 2.142 1.919 - 1TET H8 33 1.120 2.115 1.782 - 1TET H9 34 1.321 2.513 2.139 - 1TET H10 35 1.520 2.583 2.256 - 1TET H11 36 1.713 2.430 2.299 - 1TET H12 37 1.480 2.118 2.095 - 1TET H13 38 1.800 2.200 2.275 - 1TET H14 39 1.767 2.211 1.999 - 1TET H15 40 1.620 2.050 2.344 - 1TET H16 41 1.773 1.961 2.280 - 1TET H17 42 1.623 1.974 2.186 - 1TET H18 43 1.422 2.368 1.809 - 1TET H19 44 1.614 2.327 1.656 - 2TET C23 45 1.913 2.076 2.044 - 2TET O3 46 1.969 2.000 2.122 - 2TET C24 47 1.979 2.094 1.913 - 2TET C25 48 1.950 2.205 1.838 - 2TET C26 49 2.014 2.227 1.717 - 2TET C27 50 2.112 2.130 1.670 - 2TET C28 51 2.174 2.154 1.535 - 2TET C29 52 2.310 2.138 1.509 - 2TET C30 53 2.369 2.178 1.394 - 2TET C31 54 2.294 2.244 1.296 - 2TET O4 55 2.364 2.293 1.187 - 2TET C32 56 2.313 2.409 1.125 - 2TET C33 57 2.158 2.264 1.315 - 2TET C34 58 2.095 2.221 1.438 - 2TET C35 59 2.408 2.083 1.609 - 2TET C36 60 2.476 1.961 1.580 - 2TET C37 61 2.562 1.910 1.673 - 2TET C38 62 2.581 1.975 1.795 - 2TET C39 63 2.524 2.101 1.822 - 2TET C40 64 2.436 2.153 1.727 - 2TET C41 65 2.552 2.174 1.949 - 2TET N2 66 2.425 2.215 2.015 - 2TET C42 67 2.656 2.288 1.922 - 2TET C43 68 2.146 2.018 1.749 - 2TET C44 69 2.077 2.006 1.867 - 2TET H20 70 1.876 2.280 1.865 - 2TET H21 71 1.995 2.320 1.665 - 2TET H22 72 2.477 2.165 1.393 - 2TET H23 73 2.213 2.387 1.087 - 2TET H24 74 2.379 2.443 1.044 - 2TET H25 75 2.303 2.496 1.190 - 2TET H26 76 2.102 2.315 1.238 - 2TET H27 77 1.991 2.245 1.453 - 2TET H28 78 2.452 1.911 1.486 - 2TET H29 79 2.612 1.814 1.662 - 2TET H30 80 2.646 1.926 1.868 - 2TET H31 81 2.390 2.248 1.750 - 2TET H32 82 2.594 2.101 2.019 - 2TET H33 83 2.341 2.229 1.959 - 2TET H34 84 2.748 2.270 1.865 - 2TET H35 85 2.692 2.328 2.019 - 2TET H36 86 2.612 2.371 1.867 - 2TET H37 87 2.215 1.937 1.727 - 2TET H38 88 2.086 1.917 1.930 - 3TET C45 89 2.418 2.253 2.147 - 3TET O5 90 2.518 2.239 2.216 - 3TET C46 91 2.297 2.320 2.202 - 3TET C47 92 2.177 2.314 2.134 - 3TET C48 93 2.055 2.369 2.185 - 3TET C49 94 2.058 2.445 2.304 - 3TET C50 95 1.948 2.528 2.339 - 3TET C51 96 1.886 2.529 2.465 - 3TET C52 97 1.790 2.625 2.496 - 3TET C53 98 1.745 2.720 2.397 - 3TET O6 99 1.644 2.810 2.430 - 3TET C54 100 1.621 2.918 2.341 - 3TET C55 101 1.809 2.715 2.270 - 3TET C56 102 1.906 2.620 2.242 - 3TET C57 103 1.928 2.436 2.574 - 3TET C58 104 1.948 2.488 2.701 - 3TET C59 105 1.974 2.404 2.810 - 3TET C60 106 1.986 2.268 2.788 - 3TET C61 107 1.977 2.214 2.665 - 3TET C62 108 1.941 2.297 2.556 - 3TET C63 109 1.988 2.063 2.643 - 3TET N3 110 2.087 2.037 2.538 - 3TET C64 111 1.857 2.005 2.583 - 3TET C65 112 2.181 2.450 2.375 - 3TET C66 113 2.295 2.384 2.325 - 3TET H39 114 2.168 2.254 2.044 - 3TET H40 115 1.961 2.354 2.131 - 3TET H41 116 1.746 2.618 2.595 - 3TET H42 117 1.711 2.982 2.345 - 3TET H43 118 1.533 2.971 2.380 - 3TET H44 119 1.600 2.892 2.238 - 3TET H45 120 1.792 2.795 2.198 - 3TET H46 121 1.956 2.619 2.145 - 3TET H47 122 1.930 2.594 2.722 - 3TET H48 123 1.984 2.440 2.912 - 3TET H49 124 1.994 2.197 2.870 - 3TET H50 125 1.926 2.251 2.459 - 3TET H51 126 2.008 2.007 2.734 - 3TET H52 127 2.084 2.088 2.449 - 3TET H53 128 1.827 2.057 2.492 - 3TET H54 129 1.769 2.007 2.649 - 3TET H55 130 1.867 1.900 2.556 - 3TET H56 131 2.177 2.508 2.466 - 3TET H57 132 2.389 2.386 2.379 - 4TET C67 133 2.188 1.945 2.557 - 4TET O7 134 2.197 1.882 2.662 - 4TET C68 135 2.282 1.920 2.445 - 4TET C69 136 2.254 1.965 2.313 - 4TET C70 137 2.343 1.935 2.209 - 4TET C71 138 2.457 1.856 2.226 - 4TET C72 139 2.546 1.803 2.122 - 4TET C73 140 2.687 1.792 2.124 - 4TET C74 141 2.752 1.725 2.020 - 4TET C75 142 2.673 1.656 1.921 - 4TET O8 143 2.731 1.573 1.826 - 4TET C76 144 2.875 1.578 1.801 - 4TET C77 145 2.538 1.681 1.914 - 4TET C78 146 2.470 1.753 2.011 - 4TET C79 147 2.770 1.854 2.234 - 4TET C80 148 2.868 1.776 2.286 - 4TET C81 149 2.957 1.826 2.383 - 4TET C82 150 2.953 1.957 2.421 - 4TET C83 151 2.855 2.040 2.365 - 4TET C84 152 2.761 1.985 2.274 - 4TET C85 153 2.850 2.190 2.402 - 4TET N4 154 2.713 2.219 2.437 - 4TET C86 155 2.902 2.282 2.288 - 4TET C87 156 2.478 1.807 2.354 - 4TET C88 157 2.398 1.843 2.467 - 4TET H58 158 2.171 2.026 2.279 - 4TET H59 159 2.329 1.988 2.115 - 4TET H60 160 2.861 1.726 2.017 - 4TET H61 161 2.910 1.679 1.776 - 4TET H62 162 2.897 1.518 1.711 - 4TET H63 163 2.928 1.541 1.888 - 4TET H64 164 2.482 1.637 1.832 - 4TET H65 165 2.362 1.763 2.003 - 4TET H66 166 2.880 1.669 2.267 - 4TET H67 167 3.037 1.763 2.417 - 4TET H68 168 3.029 1.992 2.489 - 4TET H69 169 2.682 2.043 2.226 - 4TET H70 170 2.917 2.200 2.487 - 4TET H71 171 2.637 2.218 2.368 - 4TET H72 172 2.907 2.385 2.325 - 4TET H73 173 2.839 2.292 2.200 - 4TET H74 174 3.005 2.249 2.266 - 4TET H75 175 2.556 1.732 2.368 - 4TET H76 176 2.425 1.812 2.567 - 5CAP C89 177 1.830 1.927 1.454 - 5CAP O9 178 1.722 1.955 1.542 - 5CAP H77 179 1.807 1.970 1.355 - 5CAP H78 180 1.850 1.820 1.455 - 5CAP H79 181 1.916 1.983 1.492 - 6CAP C90 182 2.328 2.310 2.691 - 6CAP C91 183 2.481 2.272 2.717 - 6CAP C92 184 2.480 2.154 2.805 - 6CAP C93 185 2.536 2.394 2.797 - 6CAP O10 186 2.542 2.252 2.585 - 6CAP C94 187 2.674 2.233 2.570 - 6CAP O11 188 2.756 2.220 2.664 - 6CAP H80 189 2.316 2.415 2.661 - 6CAP H81 190 2.275 2.298 2.786 - 6CAP H82 191 2.284 2.242 2.618 - 6CAP H83 192 2.433 2.175 2.902 - 6CAP H84 193 2.580 2.118 2.833 - 6CAP H85 194 2.419 2.075 2.761 - 6CAP H86 195 2.639 2.380 2.830 - 6CAP H87 196 2.528 2.484 2.735 - 6CAP H88 197 2.480 2.404 2.891 - 4.33135 4.33135 4.33135 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66600.0 - 197 - 1TET C1 1 1.645 2.189 1.517 - 1TET O1 2 1.735 2.268 1.527 - 1TET C2 3 1.536 2.205 1.618 - 1TET C3 4 1.438 2.109 1.624 - 1TET C4 5 1.341 2.126 1.720 - 1TET C5 6 1.321 2.223 1.819 - 1TET C6 7 1.207 2.234 1.915 - 1TET C7 8 1.224 2.284 2.054 - 1TET C8 9 1.108 2.294 2.134 - 1TET C9 10 0.983 2.255 2.092 - 1TET O2 11 0.871 2.256 2.173 - 1TET C10 12 0.757 2.331 2.129 - 1TET C11 13 0.975 2.201 1.967 - 1TET C12 14 1.079 2.192 1.875 - 1TET C13 15 1.356 2.311 2.113 - 1TET C14 16 1.372 2.442 2.163 - 1TET C15 17 1.496 2.475 2.222 - 1TET C16 18 1.602 2.384 2.226 - 1TET C17 19 1.589 2.254 2.175 - 1TET C18 20 1.465 2.221 2.116 - 1TET C19 21 1.708 2.152 2.187 - 1TET N1 22 1.787 2.163 2.067 - 1TET C20 23 1.663 2.005 2.211 - 1TET C21 24 1.422 2.319 1.806 - 1TET C22 25 1.526 2.313 1.707 - 1TET H1 26 1.430 2.027 1.553 - 1TET H2 27 1.271 2.043 1.731 - 1TET H3 28 1.117 2.321 2.239 - 1TET H4 29 0.774 2.438 2.151 - 1TET H5 30 0.669 2.301 2.188 - 1TET H6 31 0.737 2.321 2.022 - 1TET H7 32 0.876 2.171 1.934 - 1TET H8 33 1.061 2.150 1.776 - 1TET H9 34 1.287 2.509 2.162 - 1TET H10 35 1.509 2.570 2.272 - 1TET H11 36 1.699 2.418 2.263 - 1TET H12 37 1.464 2.120 2.076 - 1TET H13 38 1.761 2.177 2.279 - 1TET H14 39 1.745 2.175 1.974 - 1TET H15 40 1.593 2.009 2.296 - 1TET H16 41 1.750 1.947 2.241 - 1TET H17 42 1.622 1.956 2.121 - 1TET H18 43 1.418 2.404 1.873 - 1TET H19 44 1.604 2.389 1.704 - 2TET C23 45 1.921 2.118 2.061 - 2TET O3 46 1.973 2.081 2.160 - 2TET C24 47 1.997 2.120 1.933 - 2TET C25 48 1.959 2.205 1.825 - 2TET C26 49 2.033 2.205 1.706 - 2TET C27 50 2.140 2.109 1.691 - 2TET C28 51 2.198 2.089 1.553 - 2TET C29 52 2.337 2.077 1.522 - 2TET C30 53 2.372 2.076 1.382 - 2TET C31 54 2.277 2.091 1.282 - 2TET O4 55 2.327 2.093 1.154 - 2TET C32 56 2.238 2.063 1.048 - 2TET C33 57 2.144 2.105 1.316 - 2TET C34 58 2.105 2.096 1.446 - 2TET C35 59 2.445 2.072 1.622 - 2TET C36 60 2.533 1.961 1.620 - 2TET C37 61 2.649 1.957 1.703 - 2TET C38 62 2.657 2.054 1.803 - 2TET C39 63 2.565 2.163 1.817 - 2TET C40 64 2.457 2.168 1.719 - 2TET C41 65 2.584 2.258 1.933 - 2TET N2 66 2.456 2.274 2.004 - 2TET C42 67 2.638 2.393 1.886 - 2TET C43 68 2.183 2.031 1.800 - 2TET C44 69 2.110 2.040 1.922 - 2TET H20 70 1.871 2.270 1.836 - 2TET H21 71 2.003 2.260 1.618 - 2TET H22 72 2.478 2.073 1.356 - 2TET H23 73 2.181 2.155 1.030 - 2TET H24 74 2.166 1.984 1.072 - 2TET H25 75 2.286 2.027 0.957 - 2TET H26 76 2.067 2.122 1.242 - 2TET H27 77 1.998 2.095 1.466 - 2TET H28 78 2.515 1.881 1.548 - 2TET H29 79 2.709 1.867 1.701 - 2TET H30 80 2.730 2.039 1.882 - 2TET H31 81 2.393 2.256 1.732 - 2TET H32 82 2.655 2.213 2.003 - 2TET H33 83 2.372 2.292 1.948 - 2TET H34 84 2.725 2.386 1.822 - 2TET H35 85 2.669 2.449 1.975 - 2TET H36 86 2.554 2.440 1.833 - 2TET H37 87 2.259 1.954 1.793 - 2TET H38 88 2.132 1.976 2.007 - 3TET C45 89 2.446 2.296 2.139 - 3TET O5 90 2.549 2.297 2.208 - 3TET C46 91 2.315 2.340 2.201 - 3TET C47 92 2.203 2.364 2.115 - 3TET C48 93 2.085 2.419 2.158 - 3TET C49 94 2.068 2.461 2.293 - 3TET C50 95 1.947 2.538 2.338 - 3TET C51 96 1.888 2.522 2.467 - 3TET C52 97 1.784 2.611 2.501 - 3TET C53 98 1.728 2.700 2.409 - 3TET O6 99 1.631 2.790 2.432 - 3TET C54 100 1.561 2.785 2.553 - 3TET C55 101 1.783 2.706 2.278 - 3TET C56 102 1.891 2.627 2.244 - 3TET C57 103 1.920 2.419 2.568 - 3TET C58 104 1.931 2.455 2.703 - 3TET C59 105 1.952 2.356 2.797 - 3TET C60 106 1.963 2.222 2.768 - 3TET C61 107 1.957 2.183 2.632 - 3TET C62 108 1.934 2.284 2.533 - 3TET C63 109 1.983 2.039 2.594 - 3TET N3 110 2.098 2.036 2.506 - 3TET C64 111 1.868 1.985 2.522 - 3TET C65 112 2.179 2.439 2.378 - 3TET C66 113 2.296 2.380 2.335 - 3TET H39 114 2.202 2.346 2.008 - 3TET H40 115 2.007 2.443 2.087 - 3TET H41 116 1.736 2.605 2.598 - 3TET H42 117 1.498 2.874 2.565 - 3TET H43 118 1.623 2.800 2.641 - 3TET H44 119 1.502 2.695 2.566 - 3TET H45 120 1.740 2.770 2.203 - 3TET H46 121 1.937 2.648 2.148 - 3TET H47 122 1.938 2.560 2.734 - 3TET H48 123 1.944 2.384 2.902 - 3TET H49 124 1.978 2.152 2.849 - 3TET H50 125 1.923 2.263 2.427 - 3TET H51 126 1.981 1.969 2.679 - 3TET H52 127 2.091 2.082 2.415 - 3TET H53 128 1.835 2.052 2.443 - 3TET H54 129 1.793 1.967 2.598 - 3TET H55 130 1.889 1.890 2.469 - 3TET H56 131 2.187 2.473 2.480 - 3TET H57 132 2.376 2.370 2.407 - 4TET C67 133 2.219 1.980 2.540 - 4TET O7 134 2.226 1.918 2.646 - 4TET C68 135 2.317 1.952 2.436 - 4TET C69 136 2.308 1.996 2.299 - 4TET C70 137 2.405 1.957 2.203 - 4TET C71 138 2.506 1.862 2.235 - 4TET C72 139 2.590 1.806 2.131 - 4TET C73 140 2.729 1.805 2.126 - 4TET C74 141 2.794 1.742 2.019 - 4TET C75 142 2.724 1.664 1.922 - 4TET O8 143 2.788 1.586 1.830 - 4TET C76 144 2.926 1.531 1.856 - 4TET C77 145 2.586 1.676 1.926 - 4TET C78 146 2.521 1.743 2.028 - 4TET C79 147 2.820 1.868 2.233 - 4TET C80 148 2.930 1.788 2.279 - 4TET C81 149 3.012 1.839 2.379 - 4TET C82 150 2.994 1.968 2.423 - 4TET C83 151 2.886 2.042 2.391 - 4TET C84 152 2.797 1.995 2.293 - 4TET C85 153 2.868 2.178 2.445 - 4TET N4 154 2.729 2.199 2.488 - 4TET C86 155 2.910 2.285 2.343 - 4TET C87 156 2.508 1.823 2.370 - 4TET C88 157 2.427 1.868 2.468 - 4TET H58 158 2.229 2.063 2.269 - 4TET H59 159 2.391 1.989 2.101 - 4TET H60 160 2.901 1.754 2.015 - 4TET H61 161 2.932 1.438 1.799 - 4TET H62 162 2.938 1.510 1.963 - 4TET H63 163 3.004 1.602 1.825 - 4TET H64 164 2.537 1.619 1.847 - 4TET H65 165 2.413 1.735 2.036 - 4TET H66 166 2.945 1.685 2.247 - 4TET H67 167 3.102 1.792 2.419 - 4TET H68 168 3.071 1.996 2.494 - 4TET H69 169 2.714 2.056 2.259 - 4TET H70 170 2.935 2.191 2.531 - 4TET H71 171 2.662 2.226 2.416 - 4TET H72 172 2.917 2.384 2.390 - 4TET H73 173 2.837 2.295 2.262 - 4TET H74 174 3.010 2.262 2.307 - 4TET H75 175 2.590 1.759 2.401 - 4TET H76 176 2.445 1.840 2.572 - 5CAP C89 177 1.719 2.112 1.305 - 5CAP O9 178 1.637 2.094 1.420 - 5CAP H77 179 1.826 2.127 1.329 - 5CAP H78 180 1.690 2.201 1.248 - 5CAP H79 181 1.708 2.019 1.248 - 6CAP C90 182 2.342 2.300 2.738 - 6CAP C91 183 2.488 2.249 2.753 - 6CAP C92 184 2.480 2.114 2.817 - 6CAP C93 185 2.566 2.347 2.840 - 6CAP O10 186 2.552 2.243 2.623 - 6CAP C94 187 2.679 2.196 2.614 - 6CAP O11 188 2.749 2.151 2.702 - 6CAP H80 189 2.286 2.229 2.675 - 6CAP H81 190 2.344 2.398 2.690 - 6CAP H82 191 2.293 2.300 2.836 - 6CAP H83 192 2.411 2.119 2.902 - 6CAP H84 193 2.574 2.077 2.859 - 6CAP H85 194 2.443 2.045 2.741 - 6CAP H86 195 2.498 2.398 2.910 - 6CAP H87 196 2.648 2.302 2.896 - 6CAP H88 197 2.601 2.432 2.780 - 4.31527 4.31527 4.31527 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 67400.0 - 197 - 1TET C1 1 1.646 2.082 1.556 - 1TET O1 2 1.705 2.169 1.495 - 1TET C2 3 1.542 2.126 1.646 - 1TET C3 4 1.439 2.037 1.668 - 1TET C4 5 1.335 2.069 1.754 - 1TET C5 6 1.317 2.206 1.795 - 1TET C6 7 1.202 2.245 1.878 - 1TET C7 8 1.215 2.317 2.001 - 1TET C8 9 1.095 2.365 2.067 - 1TET C9 10 0.967 2.335 2.019 - 1TET O2 11 0.851 2.376 2.079 - 1TET C10 12 0.859 2.446 2.206 - 1TET C11 13 0.956 2.263 1.902 - 1TET C12 14 1.071 2.221 1.827 - 1TET C13 15 1.344 2.345 2.058 - 1TET C14 16 1.382 2.478 2.094 - 1TET C15 17 1.503 2.504 2.163 - 1TET C16 18 1.580 2.394 2.201 - 1TET C17 19 1.558 2.263 2.158 - 1TET C18 20 1.437 2.239 2.087 - 1TET C19 21 1.667 2.149 2.178 - 1TET N1 22 1.746 2.142 2.057 - 1TET C20 23 1.601 2.014 2.199 - 1TET C21 24 1.420 2.298 1.767 - 1TET C22 25 1.530 2.254 1.698 - 1TET H1 26 1.447 1.936 1.628 - 1TET H2 27 1.261 1.997 1.788 - 1TET H3 28 1.110 2.413 2.163 - 1TET H4 29 0.884 2.549 2.181 - 1TET H5 30 0.926 2.407 2.281 - 1TET H6 31 0.757 2.447 2.245 - 1TET H7 32 0.859 2.244 1.858 - 1TET H8 33 1.064 2.161 1.737 - 1TET H9 34 1.321 2.560 2.059 - 1TET H10 35 1.534 2.606 2.181 - 1TET H11 36 1.677 2.413 2.248 - 1TET H12 37 1.404 2.139 2.061 - 1TET H13 38 1.731 2.174 2.264 - 1TET H14 39 1.709 2.179 1.969 - 1TET H15 40 1.531 2.033 2.280 - 1TET H16 41 1.676 1.942 2.236 - 1TET H17 42 1.554 1.986 2.105 - 1TET H18 43 1.410 2.400 1.801 - 1TET H19 44 1.605 2.323 1.662 - 2TET C23 45 1.872 2.088 2.045 - 2TET O3 46 1.919 2.020 2.130 - 2TET C24 47 1.938 2.111 1.913 - 2TET C25 48 1.922 2.225 1.835 - 2TET C26 49 1.993 2.236 1.714 - 2TET C27 50 2.080 2.125 1.670 - 2TET C28 51 2.150 2.137 1.537 - 2TET C29 52 2.288 2.112 1.529 - 2TET C30 53 2.348 2.131 1.410 - 2TET C31 54 2.276 2.168 1.285 - 2TET O4 55 2.331 2.188 1.161 - 2TET C32 56 2.471 2.191 1.152 - 2TET C33 57 2.138 2.184 1.298 - 2TET C34 58 2.075 2.167 1.424 - 2TET C35 59 2.382 2.061 1.635 - 2TET C36 60 2.443 1.937 1.622 - 2TET C37 61 2.535 1.895 1.717 - 2TET C38 62 2.570 1.975 1.824 - 2TET C39 63 2.519 2.106 1.832 - 2TET C40 64 2.416 2.142 1.743 - 2TET C41 65 2.550 2.201 1.948 - 2TET N2 66 2.432 2.229 2.019 - 2TET C42 67 2.611 2.331 1.895 - 2TET C43 68 2.095 2.012 1.753 - 2TET C44 69 2.021 2.002 1.870 - 2TET H20 70 1.868 2.314 1.863 - 2TET H21 71 1.990 2.325 1.653 - 2TET H22 72 2.457 2.119 1.410 - 2TET H23 73 2.493 2.236 1.055 - 2TET H24 74 2.516 2.090 1.155 - 2TET H25 75 2.520 2.254 1.227 - 2TET H26 76 2.078 2.205 1.212 - 2TET H27 77 1.969 2.185 1.442 - 2TET H28 78 2.417 1.874 1.537 - 2TET H29 79 2.578 1.795 1.722 - 2TET H30 80 2.641 1.945 1.900 - 2TET H31 81 2.375 2.242 1.745 - 2TET H32 82 2.622 2.154 2.014 - 2TET H33 83 2.361 2.279 1.964 - 2TET H34 84 2.701 2.313 1.835 - 2TET H35 85 2.644 2.395 1.977 - 2TET H36 86 2.537 2.389 1.842 - 2TET H37 87 2.157 1.926 1.729 - 2TET H38 88 2.033 1.912 1.929 - 3TET C45 89 2.424 2.233 2.162 - 3TET O5 90 2.523 2.224 2.232 - 3TET C46 91 2.300 2.286 2.213 - 3TET C47 92 2.179 2.294 2.134 - 3TET C48 93 2.068 2.359 2.186 - 3TET C49 94 2.069 2.430 2.306 - 3TET C50 95 1.942 2.501 2.347 - 3TET C51 96 1.892 2.485 2.481 - 3TET C52 97 1.782 2.565 2.526 - 3TET C53 98 1.719 2.655 2.441 - 3TET O6 99 1.606 2.729 2.467 - 3TET C54 100 1.607 2.782 2.604 - 3TET C55 101 1.767 2.670 2.311 - 3TET C56 102 1.877 2.590 2.261 - 3TET C57 103 1.946 2.389 2.582 - 3TET C58 104 1.989 2.431 2.708 - 3TET C59 105 2.018 2.327 2.801 - 3TET C60 106 2.029 2.196 2.763 - 3TET C61 107 1.994 2.154 2.634 - 3TET C62 108 1.955 2.253 2.546 - 3TET C63 109 2.009 2.012 2.593 - 3TET N3 110 2.105 1.986 2.483 - 3TET C64 111 1.876 1.942 2.560 - 3TET C65 112 2.182 2.422 2.389 - 3TET C66 113 2.293 2.344 2.343 - 3TET H39 114 2.176 2.259 2.031 - 3TET H40 115 1.983 2.373 2.119 - 3TET H41 116 1.740 2.552 2.624 - 3TET H42 117 1.514 2.838 2.614 - 3TET H43 118 1.691 2.851 2.615 - 3TET H44 119 1.619 2.703 2.679 - 3TET H45 120 1.733 2.752 2.250 - 3TET H46 121 1.921 2.609 2.164 - 3TET H47 122 1.995 2.536 2.736 - 3TET H48 123 2.043 2.355 2.903 - 3TET H49 124 2.062 2.125 2.838 - 3TET H50 125 1.921 2.231 2.444 - 3TET H51 126 2.043 1.955 2.681 - 3TET H52 127 2.073 1.983 2.386 - 3TET H53 128 1.840 1.972 2.460 - 3TET H54 129 1.801 1.972 2.632 - 3TET H55 130 1.879 1.834 2.554 - 3TET H56 131 2.181 2.472 2.486 - 3TET H57 132 2.381 2.333 2.407 - 4TET C67 133 2.239 1.956 2.509 - 4TET O7 134 2.284 1.957 2.625 - 4TET C68 135 2.337 1.917 2.414 - 4TET C69 136 2.311 1.944 2.276 - 4TET C70 137 2.408 1.903 2.181 - 4TET C71 138 2.524 1.834 2.224 - 4TET C72 139 2.611 1.777 2.126 - 4TET C73 140 2.756 1.787 2.140 - 4TET C74 141 2.834 1.701 2.051 - 4TET C75 142 2.776 1.627 1.953 - 4TET O8 143 2.858 1.550 1.871 - 4TET C76 144 2.914 1.636 1.768 - 4TET C77 145 2.642 1.624 1.937 - 4TET C78 146 2.560 1.703 2.023 - 4TET C79 147 2.823 1.862 2.243 - 4TET C80 148 2.932 1.805 2.310 - 4TET C81 149 3.007 1.877 2.402 - 4TET C82 150 2.976 2.012 2.431 - 4TET C83 151 2.869 2.068 2.370 - 4TET C84 152 2.795 1.997 2.273 - 4TET C85 153 2.836 2.217 2.399 - 4TET N4 154 2.706 2.224 2.455 - 4TET C86 155 2.851 2.319 2.285 - 4TET C87 156 2.545 1.806 2.357 - 4TET C88 157 2.451 1.845 2.455 - 4TET H58 158 2.227 2.002 2.240 - 4TET H59 159 2.403 1.917 2.073 - 4TET H60 160 2.943 1.704 2.065 - 4TET H61 161 2.839 1.691 1.710 - 4TET H62 162 2.971 1.574 1.698 - 4TET H63 163 2.985 1.707 1.812 - 4TET H64 164 2.603 1.573 1.849 - 4TET H65 165 2.452 1.705 2.011 - 4TET H66 166 2.959 1.702 2.287 - 4TET H67 167 3.089 1.826 2.451 - 4TET H68 168 3.038 2.069 2.500 - 4TET H69 169 2.714 2.044 2.219 - 4TET H70 170 2.909 2.250 2.474 - 4TET H71 171 2.624 2.216 2.395 - 4TET H72 172 2.769 2.304 2.213 - 4TET H73 173 2.946 2.314 2.233 - 4TET H74 174 2.850 2.419 2.328 - 4TET H75 175 2.623 1.739 2.393 - 4TET H76 176 2.468 1.816 2.557 - 5CAP C89 177 1.784 1.918 1.456 - 5CAP O9 178 1.665 1.950 1.531 - 5CAP H77 179 1.867 1.940 1.524 - 5CAP H78 180 1.791 1.976 1.364 - 5CAP H79 181 1.793 1.812 1.429 - 6CAP C90 182 2.335 2.369 2.703 - 6CAP C91 183 2.479 2.334 2.731 - 6CAP C92 184 2.473 2.216 2.822 - 6CAP C93 185 2.541 2.455 2.793 - 6CAP O10 186 2.537 2.291 2.602 - 6CAP C94 187 2.668 2.265 2.586 - 6CAP O11 188 2.750 2.258 2.678 - 6CAP H80 189 2.285 2.399 2.795 - 6CAP H81 190 2.275 2.290 2.654 - 6CAP H82 191 2.332 2.455 2.635 - 6CAP H83 192 2.438 2.128 2.767 - 6CAP H84 193 2.400 2.233 2.902 - 6CAP H85 194 2.573 2.204 2.862 - 6CAP H86 195 2.473 2.496 2.868 - 6CAP H87 196 2.634 2.433 2.847 - 6CAP H88 197 2.562 2.530 2.717 - 4.31840 4.31840 4.31840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68200.0 - 197 - 1TET C1 1 1.695 2.076 1.575 - 1TET O1 2 1.761 2.168 1.527 - 1TET C2 3 1.587 2.118 1.668 - 1TET C3 4 1.491 2.021 1.701 - 1TET C4 5 1.380 2.060 1.781 - 1TET C5 6 1.363 2.195 1.823 - 1TET C6 7 1.246 2.241 1.905 - 1TET C7 8 1.253 2.305 2.033 - 1TET C8 9 1.133 2.349 2.094 - 1TET C9 10 1.013 2.335 2.025 - 1TET O2 11 0.899 2.387 2.081 - 1TET C10 12 0.815 2.449 1.985 - 1TET C11 13 1.009 2.279 1.900 - 1TET C12 14 1.122 2.232 1.841 - 1TET C13 15 1.376 2.326 2.105 - 1TET C14 16 1.401 2.453 2.156 - 1TET C15 17 1.518 2.474 2.230 - 1TET C16 18 1.612 2.371 2.253 - 1TET C17 19 1.592 2.248 2.195 - 1TET C18 20 1.471 2.227 2.121 - 1TET C19 21 1.699 2.141 2.206 - 1TET N1 22 1.779 2.160 2.092 - 1TET C20 23 1.644 1.999 2.207 - 1TET C21 24 1.465 2.283 1.802 - 1TET C22 25 1.577 2.245 1.726 - 1TET H1 26 1.501 1.915 1.677 - 1TET H2 27 1.311 1.984 1.817 - 1TET H3 28 1.134 2.397 2.190 - 1TET H4 29 0.874 2.517 1.922 - 1TET H5 30 0.741 2.510 2.035 - 1TET H6 31 0.769 2.372 1.921 - 1TET H7 32 0.920 2.264 1.839 - 1TET H8 33 1.113 2.171 1.752 - 1TET H9 34 1.335 2.538 2.140 - 1TET H10 35 1.543 2.571 2.273 - 1TET H11 36 1.704 2.390 2.307 - 1TET H12 37 1.458 2.131 2.070 - 1TET H13 38 1.754 2.166 2.297 - 1TET H14 39 1.734 2.187 2.004 - 1TET H15 40 1.607 1.975 2.107 - 1TET H16 41 1.559 1.992 2.276 - 1TET H17 42 1.726 1.929 2.225 - 1TET H18 43 1.455 2.383 1.844 - 1TET H19 44 1.650 2.320 1.699 - 2TET C23 45 1.909 2.111 2.076 - 2TET O3 46 1.969 2.078 2.179 - 2TET C24 47 1.981 2.119 1.948 - 2TET C25 48 1.957 2.224 1.856 - 2TET C26 49 2.024 2.226 1.731 - 2TET C27 50 2.115 2.124 1.695 - 2TET C28 51 2.185 2.130 1.560 - 2TET C29 52 2.320 2.099 1.539 - 2TET C30 53 2.372 2.103 1.406 - 2TET C31 54 2.295 2.136 1.295 - 2TET O4 55 2.347 2.148 1.168 - 2TET C32 56 2.449 2.051 1.129 - 2TET C33 57 2.160 2.174 1.316 - 2TET C34 58 2.108 2.167 1.448 - 2TET C35 59 2.416 2.074 1.644 - 2TET C36 60 2.518 1.982 1.625 - 2TET C37 61 2.615 1.960 1.717 - 2TET C38 62 2.624 2.036 1.832 - 2TET C39 63 2.536 2.141 1.846 - 2TET C40 64 2.428 2.162 1.750 - 2TET C41 65 2.548 2.234 1.969 - 2TET N2 66 2.422 2.271 2.023 - 2TET C42 67 2.634 2.362 1.945 - 2TET C43 68 2.127 2.017 1.781 - 2TET C44 69 2.068 2.015 1.913 - 2TET H20 70 1.893 2.308 1.882 - 2TET H21 71 2.014 2.308 1.660 - 2TET H22 72 2.479 2.094 1.387 - 2TET H23 73 2.423 1.953 1.170 - 2TET H24 74 2.550 2.078 1.161 - 2TET H25 75 2.450 2.047 1.019 - 2TET H26 76 2.105 2.214 1.232 - 2TET H27 77 2.002 2.184 1.470 - 2TET H28 78 2.514 1.914 1.540 - 2TET H29 79 2.682 1.878 1.693 - 2TET H30 80 2.698 2.024 1.910 - 2TET H31 81 2.354 2.241 1.763 - 2TET H32 82 2.599 2.176 2.047 - 2TET H33 83 2.344 2.217 1.983 - 2TET H34 84 2.662 2.402 2.043 - 2TET H35 85 2.576 2.434 1.889 - 2TET H36 86 2.728 2.346 1.891 - 2TET H37 87 2.195 1.934 1.763 - 2TET H38 88 2.087 1.933 1.980 - 3TET C45 89 2.403 2.303 2.156 - 3TET O5 90 2.501 2.303 2.229 - 3TET C46 91 2.273 2.351 2.214 - 3TET C47 92 2.156 2.365 2.137 - 3TET C48 93 2.039 2.427 2.194 - 3TET C49 94 2.041 2.473 2.333 - 3TET C50 95 1.922 2.557 2.387 - 3TET C51 96 1.867 2.520 2.515 - 3TET C52 97 1.751 2.586 2.557 - 3TET C53 98 1.699 2.694 2.488 - 3TET O6 99 1.577 2.764 2.528 - 3TET C54 100 1.487 2.703 2.618 - 3TET C55 101 1.756 2.735 2.366 - 3TET C56 102 1.867 2.664 2.321 - 3TET C57 103 1.918 2.410 2.601 - 3TET C58 104 1.949 2.442 2.730 - 3TET C59 105 1.987 2.341 2.818 - 3TET C60 106 2.013 2.211 2.762 - 3TET C61 107 1.980 2.183 2.631 - 3TET C62 108 1.929 2.282 2.547 - 3TET C63 109 1.999 2.042 2.592 - 3TET N3 110 2.108 2.022 2.496 - 3TET C64 111 1.870 1.984 2.532 - 3TET C65 112 2.158 2.451 2.405 - 3TET C66 113 2.266 2.382 2.352 - 3TET H39 114 2.154 2.345 2.031 - 3TET H40 115 1.944 2.442 2.143 - 3TET H41 116 1.697 2.546 2.641 - 3TET H42 117 1.535 2.664 2.710 - 3TET H43 118 1.445 2.617 2.566 - 3TET H44 119 1.404 2.773 2.635 - 3TET H45 120 1.715 2.821 2.313 - 3TET H46 121 1.912 2.694 2.226 - 3TET H47 122 1.926 2.538 2.775 - 3TET H48 123 1.997 2.365 2.924 - 3TET H49 124 2.054 2.137 2.830 - 3TET H50 125 1.919 2.255 2.442 - 3TET H51 126 2.020 1.980 2.681 - 3TET H52 127 2.084 2.031 2.398 - 3TET H53 128 1.878 1.875 2.517 - 3TET H54 129 1.841 2.038 2.442 - 3TET H55 130 1.786 2.009 2.596 - 3TET H56 131 2.162 2.479 2.510 - 3TET H57 132 2.350 2.360 2.417 - 4TET C67 133 2.233 1.972 2.525 - 4TET O7 134 2.267 1.948 2.642 - 4TET C68 135 2.320 1.935 2.415 - 4TET C69 136 2.292 1.968 2.283 - 4TET C70 137 2.376 1.926 2.179 - 4TET C71 138 2.495 1.854 2.205 - 4TET C72 139 2.583 1.800 2.093 - 4TET C73 140 2.721 1.800 2.100 - 4TET C74 141 2.791 1.738 1.998 - 4TET C75 142 2.732 1.666 1.891 - 4TET O8 143 2.809 1.604 1.799 - 4TET C76 144 2.752 1.560 1.674 - 4TET C77 145 2.592 1.675 1.885 - 4TET C78 146 2.525 1.745 1.986 - 4TET C79 147 2.806 1.865 2.204 - 4TET C80 148 2.917 1.799 2.256 - 4TET C81 149 3.001 1.860 2.344 - 4TET C82 150 2.965 1.989 2.396 - 4TET C83 151 2.854 2.062 2.341 - 4TET C84 152 2.783 2.000 2.236 - 4TET C85 153 2.834 2.204 2.383 - 4TET N4 154 2.702 2.221 2.438 - 4TET C86 155 2.855 2.309 2.280 - 4TET C87 156 2.529 1.830 2.340 - 4TET C88 157 2.442 1.867 2.444 - 4TET H58 158 2.201 2.022 2.260 - 4TET H59 159 2.347 1.954 2.079 - 4TET H60 160 2.899 1.731 2.007 - 4TET H61 161 2.829 1.524 1.607 - 4TET H62 162 2.696 1.636 1.619 - 4TET H63 163 2.680 1.480 1.693 - 4TET H64 164 2.541 1.631 1.800 - 4TET H65 165 2.418 1.760 1.984 - 4TET H66 166 2.933 1.697 2.225 - 4TET H67 167 3.094 1.826 2.390 - 4TET H68 168 3.037 2.037 2.461 - 4TET H69 169 2.698 2.059 2.200 - 4TET H70 170 2.910 2.226 2.461 - 4TET H71 171 2.626 2.239 2.370 - 4TET H72 172 2.833 2.407 2.324 - 4TET H73 173 2.789 2.295 2.194 - 4TET H74 174 2.953 2.296 2.235 - 4TET H75 175 2.627 1.786 2.357 - 4TET H76 176 2.463 1.841 2.548 - 5CAP C89 177 1.778 1.916 1.424 - 5CAP O9 178 1.708 1.944 1.545 - 5CAP H77 179 1.882 1.950 1.428 - 5CAP H78 180 1.723 1.965 1.344 - 5CAP H79 181 1.777 1.806 1.415 - 6CAP C90 182 2.353 2.320 2.725 - 6CAP C91 183 2.504 2.287 2.739 - 6CAP C92 184 2.522 2.154 2.815 - 6CAP C93 185 2.566 2.404 2.816 - 6CAP O10 186 2.544 2.276 2.601 - 6CAP C94 187 2.670 2.230 2.572 - 6CAP O11 188 2.757 2.205 2.649 - 6CAP H80 189 2.310 2.324 2.826 - 6CAP H81 190 2.300 2.247 2.663 - 6CAP H82 191 2.338 2.416 2.677 - 6CAP H83 192 2.462 2.157 2.907 - 6CAP H84 193 2.624 2.130 2.848 - 6CAP H85 194 2.481 2.071 2.756 - 6CAP H86 195 2.540 2.403 2.923 - 6CAP H87 196 2.676 2.400 2.810 - 6CAP H88 197 2.540 2.501 2.773 - 4.32256 4.32256 4.32256 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68600.0 - 197 - 1TET C1 1 1.950 2.374 1.731 - 1TET O1 2 2.038 2.411 1.803 - 1TET C2 3 1.817 2.347 1.785 - 1TET C3 4 1.727 2.280 1.706 - 1TET C4 5 1.592 2.277 1.737 - 1TET C5 6 1.548 2.336 1.854 - 1TET C6 7 1.394 2.345 1.886 - 1TET C7 8 1.336 2.316 2.012 - 1TET C8 9 1.195 2.329 2.026 - 1TET C9 10 1.106 2.352 1.921 - 1TET O2 11 0.968 2.350 1.944 - 1TET C10 12 0.882 2.317 1.827 - 1TET C11 13 1.170 2.371 1.793 - 1TET C12 14 1.310 2.373 1.779 - 1TET C13 15 1.415 2.296 2.132 - 1TET C14 16 1.386 2.373 2.248 - 1TET C15 17 1.463 2.349 2.366 - 1TET C16 18 1.563 2.255 2.362 - 1TET C17 19 1.590 2.179 2.251 - 1TET C18 20 1.514 2.198 2.132 - 1TET C19 21 1.689 2.067 2.268 - 1TET N1 22 1.771 2.065 2.143 - 1TET C20 23 1.620 1.937 2.292 - 1TET C21 24 1.642 2.390 1.943 - 1TET C22 25 1.774 2.399 1.907 - 1TET H1 26 1.758 2.232 1.613 - 1TET H2 27 1.532 2.234 1.658 - 1TET H3 28 1.148 2.311 2.121 - 1TET H4 29 0.864 2.401 1.759 - 1TET H5 30 0.781 2.299 1.868 - 1TET H6 31 0.916 2.228 1.774 - 1TET H7 32 1.109 2.384 1.706 - 1TET H8 33 1.354 2.386 1.680 - 1TET H9 34 1.306 2.445 2.247 - 1TET H10 35 1.436 2.398 2.459 - 1TET H11 36 1.623 2.242 2.451 - 1TET H12 37 1.534 2.136 2.045 - 1TET H13 38 1.751 2.080 2.357 - 1TET H14 39 1.717 2.089 2.060 - 1TET H15 40 1.541 1.921 2.219 - 1TET H16 41 1.578 1.935 2.393 - 1TET H17 42 1.698 1.860 2.291 - 1TET H18 43 1.616 2.442 2.035 - 1TET H19 44 1.847 2.450 1.969 - 2TET C23 45 1.905 2.028 2.133 - 2TET O3 46 1.967 2.013 2.239 - 2TET C24 47 1.966 2.019 1.993 - 2TET C25 48 1.886 2.039 1.880 - 2TET C26 49 1.947 2.035 1.751 - 2TET C27 50 2.078 1.994 1.733 - 2TET C28 51 2.128 1.978 1.594 - 2TET C29 52 2.260 2.001 1.549 - 2TET C30 53 2.293 1.995 1.412 - 2TET C31 54 2.192 1.963 1.316 - 2TET O4 55 2.232 1.961 1.190 - 2TET C32 56 2.135 1.960 1.089 - 2TET C33 57 2.068 1.938 1.365 - 2TET C34 58 2.033 1.934 1.498 - 2TET C35 59 2.367 2.038 1.647 - 2TET C36 60 2.471 1.947 1.668 - 2TET C37 61 2.572 1.975 1.756 - 2TET C38 62 2.577 2.096 1.829 - 2TET C39 63 2.471 2.189 1.808 - 2TET C40 64 2.369 2.158 1.715 - 2TET C41 65 2.470 2.322 1.886 - 2TET N2 66 2.354 2.322 1.974 - 2TET C42 67 2.456 2.439 1.779 - 2TET C43 68 2.152 1.975 1.850 - 2TET C44 69 2.100 1.988 1.977 - 2TET H20 70 1.780 2.061 1.893 - 2TET H21 71 1.887 2.055 1.663 - 2TET H22 72 2.394 2.025 1.383 - 2TET H23 73 2.082 1.864 1.098 - 2TET H24 74 2.179 1.960 0.989 - 2TET H25 75 2.062 2.042 1.097 - 2TET H26 76 1.992 1.901 1.298 - 2TET H27 77 1.930 1.918 1.529 - 2TET H28 78 2.460 1.849 1.623 - 2TET H29 79 2.654 1.906 1.773 - 2TET H30 80 2.663 2.125 1.890 - 2TET H31 81 2.290 2.228 1.687 - 2TET H32 82 2.562 2.341 1.942 - 2TET H33 83 2.260 2.350 1.946 - 2TET H34 84 2.359 2.436 1.729 - 2TET H35 85 2.535 2.419 1.705 - 2TET H36 86 2.476 2.531 1.833 - 2TET H37 87 2.249 1.927 1.846 - 2TET H38 88 2.164 1.972 2.063 - 3TET C45 89 2.357 2.299 2.110 - 3TET O5 90 2.458 2.262 2.168 - 3TET C46 91 2.224 2.320 2.191 - 3TET C47 92 2.098 2.330 2.133 - 3TET C48 93 1.992 2.383 2.201 - 3TET C49 94 2.000 2.422 2.334 - 3TET C50 95 1.879 2.484 2.393 - 3TET C51 96 1.834 2.463 2.525 - 3TET C52 97 1.730 2.541 2.571 - 3TET C53 98 1.658 2.635 2.493 - 3TET O6 99 1.568 2.723 2.552 - 3TET C54 100 1.476 2.791 2.463 - 3TET C55 101 1.693 2.639 2.359 - 3TET C56 102 1.800 2.569 2.310 - 3TET C57 103 1.886 2.363 2.620 - 3TET C58 104 1.885 2.389 2.761 - 3TET C59 105 1.926 2.295 2.856 - 3TET C60 106 1.972 2.172 2.807 - 3TET C61 107 1.971 2.136 2.674 - 3TET C62 108 1.926 2.231 2.579 - 3TET C63 109 2.031 2.005 2.634 - 3TET N3 110 2.146 2.011 2.546 - 3TET C64 111 1.934 1.905 2.574 - 3TET C65 112 2.124 2.406 2.400 - 3TET C66 113 2.236 2.361 2.324 - 3TET H39 114 2.082 2.307 2.028 - 3TET H40 115 1.898 2.401 2.150 - 3TET H41 116 1.685 2.525 2.668 - 3TET H42 117 1.520 2.882 2.422 - 3TET H43 118 1.393 2.834 2.521 - 3TET H44 119 1.436 2.727 2.383 - 3TET H45 120 1.634 2.702 2.292 - 3TET H46 121 1.835 2.588 2.209 - 3TET H47 122 1.860 2.489 2.794 - 3TET H48 123 1.928 2.310 2.963 - 3TET H49 124 2.012 2.098 2.876 - 3TET H50 125 1.930 2.206 2.473 - 3TET H51 126 2.057 1.956 2.728 - 3TET H52 127 2.128 2.048 2.452 - 3TET H53 128 1.887 1.944 2.483 - 3TET H54 129 1.854 1.883 2.645 - 3TET H55 130 1.991 1.814 2.556 - 3TET H56 131 2.138 2.434 2.503 - 3TET H57 132 2.333 2.356 2.373 - 4TET C67 133 2.265 1.945 2.558 - 4TET O7 134 2.299 1.884 2.656 - 4TET C68 135 2.346 1.914 2.437 - 4TET C69 136 2.313 1.960 2.308 - 4TET C70 137 2.387 1.917 2.199 - 4TET C71 138 2.498 1.835 2.209 - 4TET C72 139 2.566 1.788 2.083 - 4TET C73 140 2.709 1.789 2.066 - 4TET C74 141 2.768 1.733 1.951 - 4TET C75 142 2.686 1.669 1.855 - 4TET O8 143 2.733 1.637 1.731 - 4TET C76 144 2.870 1.674 1.702 - 4TET C77 145 2.552 1.665 1.875 - 4TET C78 146 2.487 1.725 1.988 - 4TET C79 147 2.797 1.865 2.156 - 4TET C80 148 2.917 1.805 2.206 - 4TET C81 149 2.991 1.871 2.302 - 4TET C82 150 2.956 2.001 2.348 - 4TET C83 151 2.845 2.063 2.293 - 4TET C84 152 2.760 1.997 2.200 - 4TET C85 153 2.803 2.204 2.340 - 4TET N4 154 2.681 2.199 2.421 - 4TET C86 155 2.799 2.308 2.224 - 4TET C87 156 2.535 1.790 2.342 - 4TET C88 157 2.458 1.824 2.448 - 4TET H58 158 2.234 2.032 2.290 - 4TET H59 159 2.371 1.962 2.101 - 4TET H60 160 2.876 1.748 1.949 - 4TET H61 161 2.887 1.780 1.721 - 4TET H62 162 2.885 1.656 1.595 - 4TET H63 163 2.950 1.623 1.755 - 4TET H64 164 2.492 1.626 1.793 - 4TET H65 165 2.379 1.724 1.998 - 4TET H66 166 2.951 1.712 2.164 - 4TET H67 167 3.077 1.826 2.349 - 4TET H68 168 3.014 2.047 2.427 - 4TET H69 169 2.674 2.055 2.169 - 4TET H70 170 2.889 2.238 2.399 - 4TET H71 171 2.606 2.135 2.391 - 4TET H72 172 2.790 2.410 2.262 - 4TET H73 173 2.721 2.285 2.151 - 4TET H74 174 2.896 2.298 2.174 - 4TET H75 175 2.616 1.717 2.347 - 4TET H76 176 2.486 1.784 2.545 - 5CAP C89 177 2.081 2.430 1.534 - 5CAP O9 178 1.967 2.362 1.596 - 5CAP H77 179 2.098 2.396 1.431 - 5CAP H78 180 2.178 2.420 1.584 - 5CAP H79 181 2.065 2.538 1.535 - 6CAP C90 182 2.470 2.455 2.682 - 6CAP C91 183 2.485 2.307 2.713 - 6CAP C92 184 2.343 2.240 2.727 - 6CAP C93 185 2.551 2.293 2.851 - 6CAP O10 186 2.540 2.226 2.605 - 6CAP C94 187 2.657 2.258 2.546 - 6CAP O11 188 2.741 2.337 2.588 - 6CAP H80 189 2.411 2.497 2.763 - 6CAP H81 190 2.427 2.470 2.582 - 6CAP H82 191 2.568 2.504 2.685 - 6CAP H83 192 2.341 2.137 2.759 - 6CAP H84 193 2.298 2.247 2.628 - 6CAP H85 194 2.279 2.291 2.799 - 6CAP H86 195 2.626 2.369 2.870 - 6CAP H87 196 2.473 2.281 2.927 - 6CAP H88 197 2.604 2.198 2.862 - 4.32423 4.32423 4.32423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 69000.0 - 197 - 1TET C1 1 1.684 2.123 1.609 - 1TET O1 2 1.766 2.213 1.605 - 1TET C2 3 1.562 2.141 1.699 - 1TET C3 4 1.477 2.033 1.728 - 1TET C4 5 1.364 2.056 1.811 - 1TET C5 6 1.332 2.191 1.847 - 1TET C6 7 1.210 2.202 1.936 - 1TET C7 8 1.219 2.261 2.066 - 1TET C8 9 1.102 2.266 2.142 - 1TET C9 10 0.981 2.212 2.096 - 1TET O2 11 0.864 2.219 2.170 - 1TET C10 12 0.876 2.260 2.309 - 1TET C11 13 0.975 2.155 1.971 - 1TET C12 14 1.091 2.148 1.891 - 1TET C13 15 1.349 2.298 2.131 - 1TET C14 16 1.379 2.430 2.179 - 1TET C15 17 1.502 2.452 2.237 - 1TET C16 18 1.601 2.351 2.243 - 1TET C17 19 1.582 2.228 2.183 - 1TET C18 20 1.458 2.206 2.129 - 1TET C19 21 1.703 2.137 2.178 - 1TET N1 22 1.786 2.161 2.065 - 1TET C20 23 1.657 1.988 2.172 - 1TET C21 24 1.417 2.301 1.822 - 1TET C22 25 1.530 2.268 1.752 - 1TET H1 26 1.499 1.936 1.684 - 1TET H2 27 1.300 1.974 1.842 - 1TET H3 28 1.113 2.317 2.238 - 1TET H4 29 0.906 2.365 2.321 - 1TET H5 30 0.938 2.191 2.367 - 1TET H6 31 0.777 2.256 2.355 - 1TET H7 32 0.878 2.124 1.934 - 1TET H8 33 1.090 2.102 1.793 - 1TET H9 34 1.298 2.500 2.166 - 1TET H10 35 1.530 2.546 2.284 - 1TET H11 36 1.692 2.379 2.296 - 1TET H12 37 1.444 2.109 2.082 - 1TET H13 38 1.753 2.160 2.271 - 1TET H14 39 1.747 2.196 1.977 - 1TET H15 40 1.744 1.922 2.186 - 1TET H16 41 1.614 1.972 2.073 - 1TET H17 42 1.587 1.961 2.252 - 1TET H18 43 1.395 2.400 1.860 - 1TET H19 44 1.597 2.349 1.725 - 2TET C23 45 1.913 2.110 2.060 - 2TET O3 46 1.962 2.045 2.154 - 2TET C24 47 1.987 2.121 1.937 - 2TET C25 48 1.961 2.222 1.848 - 2TET C26 49 2.031 2.229 1.724 - 2TET C27 50 2.128 2.136 1.687 - 2TET C28 51 2.191 2.153 1.556 - 2TET C29 52 2.329 2.133 1.534 - 2TET C30 53 2.378 2.154 1.402 - 2TET C31 54 2.295 2.193 1.291 - 2TET O4 55 2.337 2.222 1.164 - 2TET C32 56 2.471 2.192 1.121 - 2TET C33 57 2.164 2.204 1.321 - 2TET C34 58 2.113 2.189 1.448 - 2TET C35 59 2.422 2.085 1.635 - 2TET C36 60 2.508 1.975 1.612 - 2TET C37 61 2.607 1.940 1.709 - 2TET C38 62 2.621 2.017 1.820 - 2TET C39 63 2.549 2.137 1.835 - 2TET C40 64 2.449 2.169 1.743 - 2TET C41 65 2.571 2.224 1.955 - 2TET N2 66 2.441 2.255 2.008 - 2TET C42 67 2.658 2.347 1.924 - 2TET C43 68 2.159 2.036 1.779 - 2TET C44 69 2.089 2.031 1.902 - 2TET H20 70 1.883 2.294 1.869 - 2TET H21 71 2.006 2.307 1.652 - 2TET H22 72 2.485 2.145 1.389 - 2TET H23 73 2.500 2.089 1.137 - 2TET H24 74 2.538 2.257 1.179 - 2TET H25 75 2.489 2.230 1.019 - 2TET H26 76 2.087 2.234 1.249 - 2TET H27 77 2.007 2.209 1.456 - 2TET H28 78 2.489 1.923 1.518 - 2TET H29 79 2.665 1.848 1.698 - 2TET H30 80 2.692 1.988 1.896 - 2TET H31 81 2.381 2.253 1.758 - 2TET H32 82 2.637 2.166 2.018 - 2TET H33 83 2.357 2.279 1.956 - 2TET H34 84 2.605 2.420 1.861 - 2TET H35 85 2.753 2.320 1.876 - 2TET H36 86 2.682 2.402 2.015 - 2TET H37 87 2.238 1.961 1.766 - 2TET H38 88 2.124 1.954 1.971 - 3TET C45 89 2.429 2.281 2.143 - 3TET O5 90 2.517 2.266 2.225 - 3TET C46 91 2.303 2.341 2.185 - 3TET C47 92 2.200 2.373 2.101 - 3TET C48 93 2.086 2.439 2.146 - 3TET C49 94 2.068 2.487 2.275 - 3TET C50 95 1.949 2.559 2.313 - 3TET C51 96 1.869 2.526 2.427 - 3TET C52 97 1.754 2.603 2.448 - 3TET C53 98 1.716 2.706 2.363 - 3TET O6 99 1.596 2.772 2.383 - 3TET C54 100 1.601 2.869 2.483 - 3TET C55 101 1.786 2.739 2.256 - 3TET C56 102 1.905 2.663 2.226 - 3TET C57 103 1.904 2.421 2.527 - 3TET C58 104 1.940 2.460 2.660 - 3TET C59 105 1.967 2.362 2.757 - 3TET C60 106 1.962 2.226 2.723 - 3TET C61 107 1.943 2.186 2.587 - 3TET C62 108 1.920 2.285 2.487 - 3TET C63 109 1.959 2.042 2.558 - 3TET N3 110 2.080 2.029 2.482 - 3TET C64 111 1.841 1.981 2.474 - 3TET C65 112 2.178 2.465 2.365 - 3TET C66 113 2.292 2.392 2.321 - 3TET H39 114 2.211 2.355 1.994 - 3TET H40 115 2.021 2.476 2.067 - 3TET H41 116 1.686 2.572 2.527 - 3TET H42 117 1.652 2.963 2.454 - 3TET H43 118 1.651 2.829 2.572 - 3TET H44 119 1.499 2.896 2.511 - 3TET H45 120 1.755 2.822 2.194 - 3TET H46 121 1.961 2.690 2.137 - 3TET H47 122 1.933 2.568 2.676 - 3TET H48 123 1.986 2.392 2.860 - 3TET H49 124 1.993 2.143 2.786 - 3TET H50 125 1.913 2.265 2.381 - 3TET H51 126 1.966 1.976 2.645 - 3TET H52 127 2.071 2.033 2.381 - 3TET H53 128 1.748 1.999 2.529 - 3TET H54 129 1.860 1.873 2.468 - 3TET H55 130 1.832 2.023 2.373 - 3TET H56 131 2.176 2.513 2.462 - 3TET H57 132 2.375 2.377 2.391 - 4TET C67 133 2.197 1.977 2.523 - 4TET O7 134 2.211 1.956 2.641 - 4TET C68 135 2.302 1.948 2.427 - 4TET C69 136 2.306 1.999 2.295 - 4TET C70 137 2.398 1.954 2.202 - 4TET C71 138 2.497 1.859 2.240 - 4TET C72 139 2.581 1.793 2.135 - 4TET C73 140 2.721 1.778 2.141 - 4TET C74 141 2.782 1.700 2.037 - 4TET C75 142 2.708 1.645 1.932 - 4TET O8 143 2.779 1.596 1.826 - 4TET C76 144 2.732 1.469 1.782 - 4TET C77 145 2.567 1.660 1.934 - 4TET C78 146 2.505 1.734 2.030 - 4TET C79 147 2.807 1.847 2.242 - 4TET C80 148 2.908 1.774 2.304 - 4TET C81 149 2.982 1.840 2.402 - 4TET C82 150 2.969 1.973 2.432 - 4TET C83 151 2.874 2.048 2.361 - 4TET C84 152 2.796 1.987 2.271 - 4TET C85 153 2.854 2.192 2.404 - 4TET N4 154 2.716 2.224 2.444 - 4TET C86 155 2.880 2.292 2.288 - 4TET C87 156 2.488 1.803 2.369 - 4TET C88 157 2.395 1.852 2.462 - 4TET H58 158 2.235 2.070 2.255 - 4TET H59 159 2.391 1.997 2.102 - 4TET H60 160 2.890 1.688 2.037 - 4TET H61 161 2.650 1.428 1.840 - 4TET H62 162 2.813 1.396 1.794 - 4TET H63 163 2.702 1.472 1.676 - 4TET H64 164 2.513 1.623 1.847 - 4TET H65 165 2.397 1.732 2.042 - 4TET H66 166 2.929 1.669 2.286 - 4TET H67 167 3.050 1.781 2.464 - 4TET H68 168 3.032 2.009 2.514 - 4TET H69 169 2.714 2.046 2.231 - 4TET H70 170 2.917 2.219 2.488 - 4TET H71 171 2.655 2.243 2.365 - 4TET H72 172 2.842 2.260 2.191 - 4TET H73 173 2.987 2.305 2.276 - 4TET H74 174 2.841 2.392 2.308 - 4TET H75 175 2.557 1.726 2.401 - 4TET H76 176 2.392 1.802 2.558 - 5CAP C89 177 1.806 1.994 1.445 - 5CAP O9 178 1.702 2.006 1.546 - 5CAP H77 179 1.789 1.908 1.378 - 5CAP H78 180 1.903 1.983 1.495 - 5CAP H79 181 1.807 2.087 1.387 - 6CAP C90 182 2.323 2.330 2.667 - 6CAP C91 183 2.466 2.295 2.702 - 6CAP C92 184 2.462 2.177 2.788 - 6CAP C93 185 2.528 2.422 2.767 - 6CAP O10 186 2.530 2.276 2.576 - 6CAP C94 187 2.661 2.233 2.573 - 6CAP O11 188 2.735 2.218 2.672 - 6CAP H80 189 2.268 2.248 2.620 - 6CAP H81 190 2.326 2.419 2.605 - 6CAP H82 191 2.265 2.355 2.756 - 6CAP H83 192 2.393 2.190 2.872 - 6CAP H84 193 2.556 2.151 2.836 - 6CAP H85 194 2.439 2.093 2.720 - 6CAP H86 195 2.560 2.493 2.690 - 6CAP H87 196 2.453 2.472 2.832 - 6CAP H88 197 2.613 2.398 2.833 - 4.32097 4.32097 4.32097 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 69800.0 - 197 - 1TET C1 1 1.956 2.375 1.725 - 1TET O1 2 2.050 2.384 1.801 - 1TET C2 3 1.818 2.382 1.776 - 1TET C3 4 1.710 2.332 1.696 - 1TET C4 5 1.574 2.342 1.743 - 1TET C5 6 1.542 2.390 1.875 - 1TET C6 7 1.401 2.398 1.919 - 1TET C7 8 1.357 2.362 2.050 - 1TET C8 9 1.224 2.370 2.084 - 1TET C9 10 1.130 2.408 1.989 - 1TET O2 11 0.996 2.406 2.005 - 1TET C10 12 0.937 2.377 2.136 - 1TET C11 13 1.170 2.445 1.867 - 1TET C12 14 1.299 2.440 1.830 - 1TET C13 15 1.452 2.302 2.144 - 1TET C14 16 1.481 2.364 2.267 - 1TET C15 17 1.563 2.300 2.363 - 1TET C16 18 1.616 2.174 2.329 - 1TET C17 19 1.590 2.114 2.206 - 1TET C18 20 1.514 2.179 2.113 - 1TET C19 21 1.656 1.985 2.180 - 1TET N1 22 1.755 1.997 2.072 - 1TET C20 23 1.550 1.877 2.152 - 1TET C21 24 1.643 2.450 1.945 - 1TET C22 25 1.776 2.448 1.897 - 1TET H1 26 1.729 2.279 1.603 - 1TET H2 27 1.507 2.310 1.664 - 1TET H3 28 1.195 2.327 2.180 - 1TET H4 29 0.828 2.392 2.132 - 1TET H5 30 0.978 2.441 2.215 - 1TET H6 31 0.950 2.272 2.161 - 1TET H7 32 1.092 2.487 1.804 - 1TET H8 33 1.329 2.471 1.731 - 1TET H9 34 1.438 2.460 2.295 - 1TET H10 35 1.573 2.344 2.461 - 1TET H11 36 1.686 2.134 2.403 - 1TET H12 37 1.479 2.128 2.024 - 1TET H13 38 1.706 1.948 2.270 - 1TET H14 39 1.717 2.007 1.978 - 1TET H15 40 1.490 1.865 2.241 - 1TET H16 41 1.594 1.778 2.134 - 1TET H17 42 1.488 1.907 2.066 - 1TET H18 43 1.626 2.508 2.036 - 1TET H19 44 1.852 2.508 1.947 - 2TET C23 45 1.887 2.023 2.085 - 2TET O3 46 1.944 2.028 2.195 - 2TET C24 47 1.963 2.018 1.956 - 2TET C25 48 1.909 2.066 1.841 - 2TET C26 49 1.978 2.042 1.719 - 2TET C27 50 2.104 1.978 1.714 - 2TET C28 51 2.172 1.949 1.585 - 2TET C29 52 2.313 1.963 1.564 - 2TET C30 53 2.360 1.933 1.433 - 2TET C31 54 2.280 1.884 1.324 - 2TET O4 55 2.319 1.856 1.195 - 2TET C32 56 2.440 1.910 1.146 - 2TET C33 57 2.149 1.868 1.349 - 2TET C34 58 2.092 1.892 1.479 - 2TET C35 59 2.414 2.016 1.661 - 2TET C36 60 2.544 1.953 1.675 - 2TET C37 61 2.638 2.007 1.765 - 2TET C38 62 2.613 2.131 1.827 - 2TET C39 63 2.481 2.187 1.817 - 2TET C40 64 2.382 2.126 1.742 - 2TET C41 65 2.453 2.321 1.878 - 2TET N2 66 2.333 2.310 1.955 - 2TET C42 67 2.427 2.419 1.768 - 2TET C43 68 2.155 1.933 1.841 - 2TET C44 69 2.087 1.949 1.958 - 2TET H20 70 1.813 2.114 1.829 - 2TET H21 71 1.933 2.082 1.628 - 2TET H22 72 2.467 1.941 1.416 - 2TET H23 73 2.530 1.861 1.183 - 2TET H24 74 2.448 2.018 1.158 - 2TET H25 75 2.435 1.892 1.039 - 2TET H26 76 2.087 1.830 1.270 - 2TET H27 77 1.988 1.873 1.508 - 2TET H28 78 2.554 1.857 1.624 - 2TET H29 79 2.727 1.950 1.790 - 2TET H30 80 2.699 2.172 1.878 - 2TET H31 81 2.281 2.165 1.734 - 2TET H32 82 2.541 2.345 1.939 - 2TET H33 83 2.245 2.330 1.908 - 2TET H34 84 2.399 2.509 1.821 - 2TET H35 85 2.351 2.396 1.693 - 2TET H36 86 2.520 2.439 1.713 - 2TET H37 87 2.247 1.876 1.839 - 2TET H38 88 2.126 1.912 2.052 - 3TET C45 89 2.333 2.312 2.096 - 3TET O5 90 2.440 2.302 2.151 - 3TET C46 91 2.217 2.339 2.177 - 3TET C47 92 2.087 2.296 2.137 - 3TET C48 93 1.972 2.336 2.200 - 3TET C49 94 1.980 2.414 2.316 - 3TET C50 95 1.865 2.486 2.376 - 3TET C51 96 1.827 2.472 2.515 - 3TET C52 97 1.717 2.554 2.562 - 3TET C53 98 1.644 2.637 2.480 - 3TET O6 99 1.536 2.721 2.512 - 3TET C54 100 1.450 2.682 2.614 - 3TET C55 101 1.689 2.659 2.349 - 3TET C56 102 1.793 2.579 2.302 - 3TET C57 103 1.903 2.389 2.613 - 3TET C58 104 1.916 2.427 2.748 - 3TET C59 105 1.945 2.331 2.842 - 3TET C60 106 1.980 2.201 2.806 - 3TET C61 107 1.969 2.159 2.669 - 3TET C62 108 1.925 2.257 2.576 - 3TET C63 109 1.990 2.018 2.631 - 3TET N3 110 2.095 2.013 2.530 - 3TET C64 111 1.863 1.956 2.582 - 3TET C65 112 2.106 2.446 2.369 - 3TET C66 113 2.224 2.413 2.298 - 3TET H39 114 2.069 2.237 2.047 - 3TET H40 115 1.879 2.300 2.155 - 3TET H41 116 1.686 2.539 2.665 - 3TET H42 117 1.495 2.695 2.712 - 3TET H43 118 1.420 2.579 2.592 - 3TET H44 119 1.357 2.739 2.611 - 3TET H45 120 1.641 2.728 2.280 - 3TET H46 121 1.826 2.591 2.199 - 3TET H47 122 1.898 2.527 2.785 - 3TET H48 123 1.953 2.353 2.947 - 3TET H49 124 2.004 2.134 2.888 - 3TET H50 125 1.896 2.219 2.479 - 3TET H51 126 2.021 1.970 2.724 - 3TET H52 127 2.077 2.032 2.432 - 3TET H53 128 1.773 2.014 2.605 - 3TET H54 129 1.849 1.863 2.638 - 3TET H55 130 1.858 1.937 2.474 - 3TET H56 131 2.115 2.497 2.464 - 3TET H57 132 2.324 2.436 2.334 - 4TET C67 133 2.225 1.974 2.551 - 4TET O7 134 2.247 1.921 2.658 - 4TET C68 135 2.310 1.946 2.440 - 4TET C69 136 2.292 1.995 2.311 - 4TET C70 137 2.368 1.956 2.201 - 4TET C71 138 2.462 1.861 2.213 - 4TET C72 139 2.525 1.799 2.091 - 4TET C73 140 2.663 1.808 2.062 - 4TET C74 141 2.721 1.740 1.953 - 4TET C75 142 2.640 1.661 1.865 - 4TET O8 143 2.683 1.590 1.759 - 4TET C76 144 2.823 1.589 1.733 - 4TET C77 145 2.506 1.652 1.893 - 4TET C78 146 2.447 1.729 1.997 - 4TET C79 147 2.748 1.891 2.148 - 4TET C80 148 2.864 1.835 2.209 - 4TET C81 149 2.953 1.914 2.287 - 4TET C82 150 2.918 2.047 2.305 - 4TET C83 151 2.803 2.104 2.251 - 4TET C84 152 2.717 2.026 2.176 - 4TET C85 153 2.766 2.241 2.281 - 4TET N4 154 2.642 2.251 2.352 - 4TET C86 155 2.768 2.326 2.153 - 4TET C87 156 2.490 1.810 2.343 - 4TET C88 157 2.414 1.845 2.454 - 4TET H58 158 2.214 2.069 2.300 - 4TET H59 159 2.357 1.994 2.100 - 4TET H60 160 2.827 1.753 1.934 - 4TET H61 161 2.852 1.689 1.699 - 4TET H62 162 2.839 1.514 1.654 - 4TET H63 163 2.889 1.572 1.818 - 4TET H64 164 2.447 1.582 1.835 - 4TET H65 165 2.341 1.715 2.020 - 4TET H66 166 2.882 1.729 2.198 - 4TET H67 167 3.040 1.876 2.339 - 4TET H68 168 2.970 2.098 2.384 - 4TET H69 169 2.624 2.070 2.142 - 4TET H70 170 2.842 2.284 2.349 - 4TET H71 171 2.563 2.272 2.292 - 4TET H72 172 2.866 2.322 2.107 - 4TET H73 173 2.744 2.430 2.175 - 4TET H74 174 2.691 2.290 2.083 - 4TET H75 175 2.572 1.739 2.357 - 4TET H76 176 2.442 1.798 2.547 - 5CAP C89 177 2.093 2.353 1.533 - 5CAP O9 178 1.965 2.351 1.588 - 5CAP H77 179 2.147 2.443 1.563 - 5CAP H78 180 2.078 2.344 1.425 - 5CAP H79 181 2.150 2.267 1.569 - 6CAP C90 182 2.536 2.444 2.723 - 6CAP C91 183 2.456 2.326 2.656 - 6CAP C92 184 2.310 2.370 2.663 - 6CAP C93 185 2.472 2.199 2.738 - 6CAP O10 186 2.497 2.303 2.517 - 6CAP C94 187 2.624 2.276 2.487 - 6CAP O11 188 2.721 2.281 2.562 - 6CAP H80 189 2.492 2.479 2.817 - 6CAP H81 190 2.546 2.531 2.656 - 6CAP H82 191 2.634 2.415 2.759 - 6CAP H83 192 2.254 2.292 2.611 - 6CAP H84 193 2.290 2.469 2.620 - 6CAP H85 194 2.274 2.368 2.766 - 6CAP H86 195 2.438 2.119 2.672 - 6CAP H87 196 2.578 2.183 2.760 - 6CAP H88 197 2.415 2.202 2.831 - 4.32754 4.32754 4.32754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 71200.0 - 197 - 1TET C1 1 1.535 1.918 2.625 - 1TET O1 2 1.490 1.803 2.623 - 1TET C2 3 1.490 2.028 2.537 - 1TET C3 4 1.544 2.155 2.555 - 1TET C4 5 1.492 2.266 2.478 - 1TET C5 6 1.391 2.251 2.385 - 1TET C6 7 1.343 2.368 2.315 - 1TET C7 8 1.330 2.365 2.174 - 1TET C8 9 1.261 2.470 2.114 - 1TET C9 10 1.201 2.573 2.183 - 1TET O2 11 1.125 2.664 2.110 - 1TET C10 12 1.024 2.745 2.179 - 1TET C11 13 1.217 2.579 2.322 - 1TET C12 14 1.291 2.475 2.388 - 1TET C13 15 1.376 2.252 2.084 - 1TET C14 16 1.311 2.213 1.971 - 1TET C15 17 1.367 2.129 1.878 - 1TET C16 18 1.489 2.067 1.902 - 1TET C17 19 1.560 2.102 2.017 - 1TET C18 20 1.503 2.189 2.107 - 1TET C19 21 1.694 2.040 2.055 - 1TET N1 22 1.794 2.059 1.952 - 1TET C20 23 1.676 1.891 2.095 - 1TET C21 24 1.339 2.126 2.365 - 1TET C22 25 1.386 2.017 2.440 - 1TET H1 26 1.617 2.180 2.631 - 1TET H2 27 1.532 2.365 2.497 - 1TET H3 28 1.264 2.491 2.007 - 1TET H4 29 1.069 2.820 2.244 - 1TET H5 30 0.963 2.673 2.235 - 1TET H6 31 0.955 2.796 2.112 - 1TET H7 32 1.174 2.660 2.379 - 1TET H8 33 1.307 2.481 2.495 - 1TET H9 34 1.213 2.257 1.949 - 1TET H10 35 1.314 2.090 1.791 - 1TET H11 36 1.529 1.997 1.830 - 1TET H12 37 1.554 2.211 2.200 - 1TET H13 38 1.732 2.090 2.143 - 1TET H14 39 1.756 2.069 1.858 - 1TET H15 40 1.773 1.842 2.108 - 1TET H16 41 1.617 1.833 2.023 - 1TET H17 42 1.619 1.893 2.188 - 1TET H18 43 1.263 2.111 2.290 - 1TET H19 44 1.353 1.914 2.428 - 2TET C23 45 1.928 2.032 1.968 - 2TET O3 46 1.972 1.997 2.075 - 2TET C24 47 2.018 2.044 1.854 - 2TET C25 48 1.989 2.138 1.754 - 2TET C26 49 2.073 2.138 1.644 - 2TET C27 50 2.176 2.046 1.615 - 2TET C28 51 2.246 2.041 1.482 - 2TET C29 52 2.387 2.027 1.471 - 2TET C30 53 2.453 2.014 1.343 - 2TET C31 54 2.378 2.021 1.227 - 2TET O4 55 2.445 2.005 1.106 - 2TET C32 56 2.409 2.094 0.996 - 2TET C33 57 2.236 2.037 1.237 - 2TET C34 58 2.169 2.043 1.364 - 2TET C35 59 2.479 2.020 1.581 - 2TET C36 60 2.578 1.921 1.588 - 2TET C37 61 2.683 1.926 1.683 - 2TET C38 62 2.688 2.020 1.782 - 2TET C39 63 2.589 2.124 1.781 - 2TET C40 64 2.484 2.118 1.685 - 2TET C41 65 2.595 2.231 1.882 - 2TET N2 66 2.459 2.274 1.920 - 2TET C42 67 2.669 2.348 1.823 - 2TET C43 68 2.207 1.954 1.720 - 2TET C44 69 2.133 1.962 1.838 - 2TET H20 70 1.926 2.226 1.770 - 2TET H21 71 2.069 2.217 1.569 - 2TET H22 72 2.562 2.008 1.340 - 2TET H23 73 2.303 2.090 0.971 - 2TET H24 74 2.473 2.066 0.912 - 2TET H25 75 2.428 2.199 1.022 - 2TET H26 76 2.177 2.038 1.145 - 2TET H27 77 2.062 2.059 1.370 - 2TET H28 78 2.572 1.842 1.515 - 2TET H29 79 2.751 1.842 1.689 - 2TET H30 80 2.761 2.017 1.861 - 2TET H31 81 2.412 2.200 1.683 - 2TET H32 82 2.650 2.198 1.971 - 2TET H33 83 2.381 2.266 1.854 - 2TET H34 84 2.665 2.429 1.896 - 2TET H35 85 2.626 2.380 1.728 - 2TET H36 86 2.772 2.314 1.807 - 2TET H37 87 2.282 1.878 1.701 - 2TET H38 88 2.152 1.892 1.919 - 3TET C45 89 2.419 2.314 2.047 - 3TET O5 90 2.498 2.310 2.141 - 3TET C46 91 2.282 2.353 2.075 - 3TET C47 92 2.181 2.355 1.972 - 3TET C48 93 2.048 2.395 2.000 - 3TET C49 94 2.009 2.450 2.125 - 3TET C50 95 1.882 2.516 2.151 - 3TET C51 96 1.799 2.487 2.269 - 3TET C52 97 1.679 2.554 2.285 - 3TET C53 98 1.627 2.634 2.190 - 3TET O6 99 1.508 2.696 2.222 - 3TET C54 100 1.448 2.793 2.129 - 3TET C55 101 1.704 2.662 2.074 - 3TET C56 102 1.828 2.605 2.057 - 3TET C57 103 1.840 2.398 2.376 - 3TET C58 104 1.853 2.457 2.508 - 3TET C59 105 1.881 2.372 2.623 - 3TET C60 106 1.910 2.237 2.604 - 3TET C61 107 1.910 2.185 2.475 - 3TET C62 108 1.876 2.265 2.364 - 3TET C63 109 1.960 2.047 2.466 - 3TET N3 110 2.075 2.042 2.376 - 3TET C64 111 1.843 1.965 2.408 - 3TET C65 112 2.111 2.451 2.223 - 3TET C66 113 2.239 2.386 2.205 - 3TET H39 114 2.203 2.318 1.872 - 3TET H40 115 1.982 2.394 1.914 - 3TET H41 116 1.613 2.540 2.371 - 3TET H42 117 1.359 2.834 2.178 - 3TET H43 118 1.418 2.739 2.040 - 3TET H44 119 1.514 2.876 2.099 - 3TET H45 120 1.668 2.734 2.000 - 3TET H46 121 1.877 2.618 1.961 - 3TET H47 122 1.830 2.562 2.519 - 3TET H48 123 1.878 2.414 2.724 - 3TET H49 124 1.934 2.174 2.689 - 3TET H50 125 1.873 2.220 2.266 - 3TET H51 126 1.983 2.012 2.567 - 3TET H52 127 2.062 2.048 2.274 - 3TET H53 128 1.749 1.980 2.461 - 3TET H54 129 1.865 1.858 2.412 - 3TET H55 130 1.823 1.990 2.303 - 3TET H56 131 2.087 2.483 2.324 - 3TET H57 132 2.313 2.374 2.284 - 4TET C67 133 2.201 2.012 2.415 - 4TET O7 134 2.220 2.015 2.539 - 4TET C68 135 2.314 1.985 2.317 - 4TET C69 136 2.304 1.999 2.176 - 4TET C70 137 2.413 1.958 2.091 - 4TET C71 138 2.524 1.898 2.152 - 4TET C72 139 2.624 1.826 2.070 - 4TET C73 140 2.762 1.832 2.089 - 4TET C74 141 2.839 1.739 2.015 - 4TET C75 142 2.789 1.655 1.912 - 4TET O8 143 2.878 1.583 1.832 - 4TET C76 144 2.827 1.500 1.728 - 4TET C77 145 2.653 1.657 1.894 - 4TET C78 146 2.568 1.738 1.975 - 4TET C79 147 2.827 1.915 2.192 - 4TET C80 148 2.940 1.868 2.261 - 4TET C81 149 2.999 1.945 2.360 - 4TET C82 150 2.960 2.075 2.394 - 4TET C83 151 2.850 2.128 2.320 - 4TET C84 152 2.792 2.046 2.220 - 4TET C85 153 2.806 2.272 2.344 - 4TET N4 154 2.661 2.274 2.372 - 4TET C86 155 2.848 2.351 2.215 - 4TET C87 156 2.532 1.888 2.288 - 4TET C88 157 2.434 1.937 2.368 - 4TET H58 158 2.212 2.036 2.131 - 4TET H59 159 2.411 1.960 1.982 - 4TET H60 160 2.947 1.739 2.028 - 4TET H61 161 2.753 1.428 1.763 - 4TET H62 162 2.909 1.437 1.690 - 4TET H63 163 2.778 1.559 1.650 - 4TET H64 164 2.613 1.590 1.819 - 4TET H65 165 2.460 1.732 1.966 - 4TET H66 166 2.984 1.773 2.232 - 4TET H67 167 3.080 1.900 2.418 - 4TET H68 168 3.002 2.141 2.470 - 4TET H69 169 2.714 2.090 2.158 - 4TET H70 170 2.857 2.307 2.433 - 4TET H71 171 2.601 2.249 2.295 - 4TET H72 172 2.816 2.454 2.229 - 4TET H73 173 2.793 2.312 2.129 - 4TET H74 174 2.956 2.356 2.195 - 4TET H75 175 2.622 1.843 2.328 - 4TET H76 176 2.451 1.927 2.475 - 5CAP C89 177 1.722 1.853 2.758 - 5CAP O9 178 1.644 1.955 2.698 - 5CAP H77 179 1.663 1.773 2.805 - 5CAP H78 180 1.783 1.901 2.836 - 5CAP H79 181 1.786 1.804 2.685 - 6CAP C90 182 2.260 2.392 2.573 - 6CAP C91 183 2.401 2.374 2.621 - 6CAP C92 184 2.410 2.265 2.736 - 6CAP C93 185 2.445 2.509 2.683 - 6CAP O10 186 2.474 2.340 2.498 - 6CAP C94 187 2.603 2.308 2.494 - 6CAP O11 188 2.683 2.307 2.588 - 6CAP H80 189 2.224 2.295 2.535 - 6CAP H81 190 2.249 2.472 2.499 - 6CAP H82 191 2.200 2.415 2.661 - 6CAP H83 192 2.340 2.290 2.816 - 6CAP H84 193 2.514 2.263 2.775 - 6CAP H85 194 2.377 2.167 2.705 - 6CAP H86 195 2.394 2.522 2.780 - 6CAP H87 196 2.553 2.512 2.696 - 6CAP H88 197 2.428 2.595 2.619 - 4.33132 4.33132 4.33132 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 71800.0 - 197 - 1TET C1 1 1.967 2.352 1.716 - 1TET O1 2 2.053 2.346 1.804 - 1TET C2 3 1.827 2.358 1.766 - 1TET C3 4 1.720 2.313 1.687 - 1TET C4 5 1.589 2.323 1.730 - 1TET C5 6 1.551 2.376 1.855 - 1TET C6 7 1.414 2.394 1.886 - 1TET C7 8 1.352 2.363 2.012 - 1TET C8 9 1.219 2.379 2.029 - 1TET C9 10 1.134 2.423 1.927 - 1TET O2 11 1.003 2.437 1.952 - 1TET C10 12 0.917 2.467 1.836 - 1TET C11 13 1.193 2.456 1.806 - 1TET C12 14 1.325 2.436 1.782 - 1TET C13 15 1.430 2.327 2.129 - 1TET C14 16 1.411 2.397 2.245 - 1TET C15 17 1.475 2.363 2.360 - 1TET C16 18 1.567 2.260 2.359 - 1TET C17 19 1.597 2.185 2.243 - 1TET C18 20 1.519 2.215 2.127 - 1TET C19 21 1.684 2.071 2.258 - 1TET N1 22 1.757 2.045 2.131 - 1TET C20 23 1.609 1.939 2.279 - 1TET C21 24 1.658 2.427 1.936 - 1TET C22 25 1.793 2.419 1.884 - 1TET H1 26 1.740 2.262 1.594 - 1TET H2 27 1.517 2.273 1.666 - 1TET H3 28 1.171 2.351 2.122 - 1TET H4 29 0.931 2.392 1.758 - 1TET H5 30 0.942 2.565 1.796 - 1TET H6 31 0.811 2.476 1.858 - 1TET H7 32 1.142 2.494 1.718 - 1TET H8 33 1.365 2.463 1.684 - 1TET H9 34 1.345 2.484 2.247 - 1TET H10 35 1.454 2.411 2.454 - 1TET H11 36 1.624 2.244 2.451 - 1TET H12 37 1.535 2.155 2.038 - 1TET H13 38 1.756 2.089 2.339 - 1TET H14 39 1.707 2.057 2.043 - 1TET H15 40 1.533 1.922 2.202 - 1TET H16 41 1.563 1.943 2.379 - 1TET H17 42 1.669 1.848 2.278 - 1TET H18 43 1.648 2.469 2.035 - 1TET H19 44 1.877 2.458 1.943 - 2TET C23 45 1.881 1.994 2.114 - 2TET O3 46 1.937 1.960 2.221 - 2TET C24 47 1.950 1.983 1.986 - 2TET C25 48 1.889 2.029 1.869 - 2TET C26 49 1.953 2.008 1.747 - 2TET C27 50 2.078 1.943 1.738 - 2TET C28 51 2.134 1.915 1.607 - 2TET C29 52 2.259 1.961 1.554 - 2TET C30 53 2.287 1.921 1.418 - 2TET C31 54 2.199 1.856 1.333 - 2TET O4 55 2.243 1.833 1.204 - 2TET C32 56 2.144 1.790 1.103 - 2TET C33 57 2.077 1.823 1.386 - 2TET C34 58 2.043 1.849 1.520 - 2TET C35 59 2.371 2.030 1.633 - 2TET C36 60 2.496 1.987 1.618 - 2TET C37 61 2.599 2.036 1.698 - 2TET C38 62 2.572 2.131 1.793 - 2TET C39 63 2.447 2.187 1.801 - 2TET C40 64 2.344 2.135 1.720 - 2TET C41 65 2.420 2.300 1.896 - 2TET N2 66 2.310 2.277 1.985 - 2TET C42 67 2.397 2.432 1.822 - 2TET C43 68 2.133 1.893 1.852 - 2TET C44 69 2.075 1.911 1.973 - 2TET H20 70 1.791 2.077 1.862 - 2TET H21 71 1.909 2.051 1.658 - 2TET H22 72 2.382 1.951 1.375 - 2TET H23 73 2.113 1.685 1.117 - 2TET H24 74 2.194 1.793 1.006 - 2TET H25 75 2.060 1.857 1.119 - 2TET H26 76 2.014 1.774 1.312 - 2TET H27 77 1.943 1.822 1.554 - 2TET H28 78 2.522 1.905 1.551 - 2TET H29 79 2.697 1.993 1.688 - 2TET H30 80 2.656 2.166 1.852 - 2TET H31 81 2.244 2.170 1.745 - 2TET H32 82 2.515 2.312 1.948 - 2TET H33 83 2.219 2.265 1.940 - 2TET H34 84 2.384 2.507 1.901 - 2TET H35 85 2.306 2.426 1.761 - 2TET H36 86 2.475 2.467 1.756 - 2TET H37 87 2.225 1.836 1.839 - 2TET H38 88 2.121 1.871 2.062 - 3TET C45 89 2.321 2.289 2.125 - 3TET O5 90 2.432 2.295 2.171 - 3TET C46 91 2.201 2.316 2.203 - 3TET C47 92 2.069 2.313 2.148 - 3TET C48 93 1.961 2.368 2.216 - 3TET C49 94 1.982 2.409 2.350 - 3TET C50 95 1.868 2.465 2.419 - 3TET C51 96 1.828 2.439 2.552 - 3TET C52 97 1.717 2.509 2.599 - 3TET C53 98 1.645 2.602 2.526 - 3TET O6 99 1.537 2.656 2.591 - 3TET C54 100 1.459 2.754 2.517 - 3TET C55 101 1.687 2.624 2.397 - 3TET C56 102 1.795 2.558 2.344 - 3TET C57 103 1.891 2.340 2.648 - 3TET C58 104 1.910 2.367 2.784 - 3TET C59 105 1.963 2.274 2.866 - 3TET C60 106 2.016 2.152 2.810 - 3TET C61 107 1.997 2.124 2.675 - 3TET C62 108 1.937 2.222 2.595 - 3TET C63 109 2.040 1.991 2.619 - 3TET N3 110 2.150 2.010 2.523 - 3TET C64 111 1.929 1.922 2.554 - 3TET C65 112 2.109 2.400 2.409 - 3TET C66 113 2.215 2.355 2.338 - 3TET H39 114 2.047 2.281 2.047 - 3TET H40 115 1.863 2.367 2.170 - 3TET H41 116 1.684 2.482 2.698 - 3TET H42 117 1.391 2.795 2.592 - 3TET H43 118 1.399 2.705 2.439 - 3TET H44 119 1.517 2.834 2.470 - 3TET H45 120 1.630 2.693 2.335 - 3TET H46 121 1.823 2.581 2.242 - 3TET H47 122 1.885 2.465 2.823 - 3TET H48 123 1.965 2.282 2.974 - 3TET H49 124 2.064 2.084 2.879 - 3TET H50 125 1.928 2.201 2.490 - 3TET H51 126 2.067 1.927 2.703 - 3TET H52 127 2.125 2.038 2.428 - 3TET H53 128 1.889 1.986 2.474 - 3TET H54 129 1.844 1.897 2.618 - 3TET H55 130 1.969 1.830 2.509 - 3TET H56 131 2.124 2.428 2.512 - 3TET H57 132 2.313 2.353 2.386 - 4TET C67 133 2.268 1.942 2.535 - 4TET O7 134 2.306 1.893 2.645 - 4TET C68 135 2.346 1.915 2.413 - 4TET C69 136 2.308 1.964 2.288 - 4TET C70 137 2.392 1.940 2.179 - 4TET C71 138 2.508 1.860 2.195 - 4TET C72 139 2.586 1.823 2.073 - 4TET C73 140 2.721 1.845 2.061 - 4TET C74 141 2.796 1.805 1.950 - 4TET C75 142 2.730 1.748 1.839 - 4TET O8 143 2.784 1.725 1.718 - 4TET C76 144 2.914 1.782 1.681 - 4TET C77 145 2.591 1.725 1.843 - 4TET C78 146 2.529 1.758 1.959 - 4TET C79 147 2.792 1.923 2.168 - 4TET C80 148 2.910 1.876 2.222 - 4TET C81 149 2.990 1.953 2.303 - 4TET C82 150 2.948 2.081 2.344 - 4TET C83 151 2.826 2.129 2.292 - 4TET C84 152 2.746 2.051 2.206 - 4TET C85 153 2.775 2.265 2.342 - 4TET N4 154 2.641 2.267 2.398 - 4TET C86 155 2.774 2.358 2.223 - 4TET C87 156 2.540 1.805 2.320 - 4TET C88 157 2.462 1.835 2.430 - 4TET H58 158 2.219 2.025 2.273 - 4TET H59 159 2.366 1.983 2.084 - 4TET H60 160 2.901 1.829 1.951 - 4TET H61 161 2.921 1.890 1.695 - 4TET H62 162 2.927 1.761 1.574 - 4TET H63 163 2.992 1.734 1.743 - 4TET H64 164 2.536 1.688 1.757 - 4TET H65 165 2.422 1.744 1.968 - 4TET H66 166 2.943 1.774 2.199 - 4TET H67 167 3.086 1.915 2.337 - 4TET H68 168 3.008 2.133 2.418 - 4TET H69 169 2.650 2.087 2.171 - 4TET H70 170 2.843 2.302 2.420 - 4TET H71 171 2.561 2.269 2.335 - 4TET H72 172 2.715 2.446 2.253 - 4TET H73 173 2.731 2.311 2.135 - 4TET H74 174 2.874 2.394 2.196 - 4TET H75 175 2.613 1.729 2.348 - 4TET H76 176 2.484 1.790 2.526 - 5CAP C89 177 2.120 2.349 1.527 - 5CAP O9 178 1.987 2.368 1.582 - 5CAP H77 179 2.120 2.394 1.427 - 5CAP H78 180 2.143 2.243 1.509 - 5CAP H79 181 2.200 2.392 1.587 - 6CAP C90 182 2.532 2.384 2.760 - 6CAP C91 183 2.460 2.263 2.708 - 6CAP C92 184 2.313 2.304 2.708 - 6CAP C93 185 2.489 2.137 2.804 - 6CAP O10 186 2.497 2.244 2.572 - 6CAP C94 187 2.618 2.231 2.532 - 6CAP O11 188 2.709 2.181 2.600 - 6CAP H80 189 2.502 2.407 2.863 - 6CAP H81 190 2.517 2.475 2.701 - 6CAP H82 191 2.639 2.367 2.771 - 6CAP H83 192 2.271 2.324 2.808 - 6CAP H84 193 2.256 2.217 2.674 - 6CAP H85 194 2.296 2.396 2.652 - 6CAP H86 195 2.440 2.153 2.900 - 6CAP H87 196 2.448 2.048 2.754 - 6CAP H88 197 2.597 2.132 2.815 - 4.31234 4.31234 4.31234 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72000.0 - 197 - 1TET C1 1 1.955 2.315 1.682 - 1TET O1 2 2.057 2.303 1.750 - 1TET C2 3 1.821 2.332 1.746 - 1TET C3 4 1.699 2.331 1.678 - 1TET C4 5 1.575 2.360 1.739 - 1TET C5 6 1.568 2.408 1.870 - 1TET C6 7 1.439 2.448 1.931 - 1TET C7 8 1.408 2.436 2.070 - 1TET C8 9 1.295 2.496 2.126 - 1TET C9 10 1.196 2.551 2.039 - 1TET O2 11 1.084 2.592 2.099 - 1TET C10 12 0.960 2.592 2.023 - 1TET C11 13 1.219 2.548 1.901 - 1TET C12 14 1.339 2.497 1.844 - 1TET C13 15 1.486 2.352 2.159 - 1TET C14 16 1.509 2.398 2.289 - 1TET C15 17 1.582 2.321 2.377 - 1TET C16 18 1.618 2.193 2.342 - 1TET C17 19 1.593 2.138 2.223 - 1TET C18 20 1.524 2.217 2.125 - 1TET C19 21 1.631 1.994 2.188 - 1TET N1 22 1.715 1.993 2.069 - 1TET C20 23 1.507 1.910 2.149 - 1TET C21 24 1.690 2.414 1.943 - 1TET C22 25 1.810 2.378 1.877 - 1TET H1 26 1.711 2.320 1.571 - 1TET H2 27 1.490 2.352 1.672 - 1TET H3 28 1.280 2.492 2.233 - 1TET H4 29 0.963 2.676 1.954 - 1TET H5 30 0.878 2.604 2.094 - 1TET H6 31 0.950 2.504 1.959 - 1TET H7 32 1.152 2.598 1.832 - 1TET H8 33 1.349 2.506 1.737 - 1TET H9 34 1.483 2.497 2.326 - 1TET H10 35 1.609 2.359 2.475 - 1TET H11 36 1.676 2.145 2.421 - 1TET H12 37 1.506 2.173 2.027 - 1TET H13 38 1.682 1.943 2.270 - 1TET H14 39 1.667 1.986 1.980 - 1TET H15 40 1.479 1.930 2.046 - 1TET H16 41 1.424 1.941 2.214 - 1TET H17 42 1.528 1.805 2.166 - 1TET H18 43 1.696 2.459 2.041 - 1TET H19 44 1.907 2.390 1.927 - 2TET C23 45 1.853 1.976 2.062 - 2TET O3 46 1.914 1.973 2.160 - 2TET C24 47 1.928 1.948 1.934 - 2TET C25 48 1.874 1.979 1.805 - 2TET C26 49 1.958 1.963 1.696 - 2TET C27 50 2.089 1.920 1.698 - 2TET C28 51 2.163 1.901 1.570 - 2TET C29 52 2.304 1.921 1.551 - 2TET C30 53 2.364 1.865 1.434 - 2TET C31 54 2.292 1.807 1.326 - 2TET O4 55 2.364 1.763 1.220 - 2TET C32 56 2.307 1.738 1.091 - 2TET C33 57 2.155 1.797 1.347 - 2TET C34 58 2.094 1.843 1.467 - 2TET C35 59 2.395 1.987 1.648 - 2TET C36 60 2.526 1.936 1.665 - 2TET C37 61 2.613 2.000 1.755 - 2TET C38 62 2.572 2.111 1.823 - 2TET C39 63 2.443 2.163 1.800 - 2TET C40 64 2.350 2.098 1.712 - 2TET C41 65 2.398 2.288 1.878 - 2TET N2 66 2.282 2.256 1.971 - 2TET C42 67 2.363 2.404 1.784 - 2TET C43 68 2.145 1.893 1.821 - 2TET C44 69 2.062 1.908 1.938 - 2TET H20 70 1.770 2.010 1.800 - 2TET H21 71 1.914 1.978 1.597 - 2TET H22 72 2.470 1.876 1.417 - 2TET H23 73 2.243 1.819 1.056 - 2TET H24 74 2.247 1.648 1.087 - 2TET H25 75 2.390 1.722 1.021 - 2TET H26 76 2.090 1.746 1.277 - 2TET H27 77 1.988 1.824 1.476 - 2TET H28 78 2.564 1.856 1.602 - 2TET H29 79 2.710 1.957 1.768 - 2TET H30 80 2.636 2.162 1.895 - 2TET H31 81 2.254 2.145 1.694 - 2TET H32 82 2.479 2.321 1.944 - 2TET H33 83 2.187 2.265 1.936 - 2TET H34 84 2.333 2.496 1.836 - 2TET H35 85 2.284 2.366 1.719 - 2TET H36 86 2.452 2.414 1.721 - 2TET H37 87 2.250 1.864 1.832 - 2TET H38 88 2.114 1.881 2.030 - 3TET C45 89 2.297 2.253 2.107 - 3TET O5 90 2.410 2.259 2.153 - 3TET C46 91 2.192 2.296 2.196 - 3TET C47 92 2.058 2.279 2.152 - 3TET C48 93 1.950 2.333 2.228 - 3TET C49 94 1.975 2.405 2.342 - 3TET C50 95 1.866 2.472 2.418 - 3TET C51 96 1.840 2.455 2.551 - 3TET C52 97 1.745 2.540 2.614 - 3TET C53 98 1.670 2.631 2.550 - 3TET O6 99 1.560 2.702 2.592 - 3TET C54 100 1.499 2.674 2.720 - 3TET C55 101 1.706 2.660 2.416 - 3TET C56 102 1.798 2.578 2.352 - 3TET C57 103 1.893 2.332 2.628 - 3TET C58 104 1.930 2.346 2.761 - 3TET C59 105 1.979 2.238 2.837 - 3TET C60 106 1.985 2.113 2.779 - 3TET C61 107 1.955 2.091 2.637 - 3TET C62 108 1.908 2.204 2.570 - 3TET C63 109 1.990 1.956 2.579 - 3TET N3 110 2.092 1.957 2.485 - 3TET C64 111 1.864 1.884 2.516 - 3TET C65 112 2.109 2.426 2.384 - 3TET C66 113 2.220 2.376 2.312 - 3TET H39 114 2.033 2.234 2.056 - 3TET H40 115 1.854 2.318 2.180 - 3TET H41 116 1.724 2.514 2.717 - 3TET H42 117 1.403 2.726 2.721 - 3TET H43 118 1.568 2.700 2.802 - 3TET H44 119 1.476 2.568 2.729 - 3TET H45 120 1.660 2.747 2.371 - 3TET H46 121 1.817 2.592 2.245 - 3TET H47 122 1.922 2.444 2.806 - 3TET H48 123 2.004 2.242 2.943 - 3TET H49 124 2.013 2.026 2.836 - 3TET H50 125 1.883 2.186 2.466 - 3TET H51 126 2.020 1.899 2.667 - 3TET H52 127 2.070 1.991 2.392 - 3TET H53 128 1.775 1.907 2.575 - 3TET H54 129 1.877 1.777 2.503 - 3TET H55 130 1.843 1.922 2.416 - 3TET H56 131 2.129 2.480 2.475 - 3TET H57 132 2.321 2.407 2.339 - 4TET C67 133 2.220 1.909 2.505 - 4TET O7 134 2.238 1.849 2.611 - 4TET C68 135 2.325 1.907 2.401 - 4TET C69 136 2.297 1.948 2.266 - 4TET C70 137 2.392 1.930 2.164 - 4TET C71 138 2.520 1.886 2.195 - 4TET C72 139 2.618 1.855 2.084 - 4TET C73 140 2.751 1.899 2.083 - 4TET C74 141 2.840 1.850 1.992 - 4TET C75 142 2.803 1.748 1.904 - 4TET O8 143 2.898 1.699 1.816 - 4TET C76 144 2.855 1.655 1.691 - 4TET C77 145 2.666 1.706 1.896 - 4TET C78 146 2.579 1.757 1.991 - 4TET C79 147 2.799 1.992 2.183 - 4TET C80 148 2.911 1.954 2.260 - 4TET C81 149 2.967 2.041 2.352 - 4TET C82 150 2.909 2.169 2.369 - 4TET C83 151 2.790 2.205 2.300 - 4TET C84 152 2.740 2.114 2.208 - 4TET C85 153 2.736 2.342 2.318 - 4TET N4 154 2.601 2.333 2.370 - 4TET C86 155 2.721 2.422 2.198 - 4TET C87 156 2.549 1.858 2.330 - 4TET C88 157 2.458 1.877 2.436 - 4TET H58 158 2.199 1.988 2.241 - 4TET H59 159 2.376 1.961 2.061 - 4TET H60 160 2.944 1.879 1.992 - 4TET H61 161 2.924 1.672 1.609 - 4TET H62 162 2.768 1.711 1.656 - 4TET H63 163 2.828 1.549 1.683 - 4TET H64 164 2.633 1.634 1.821 - 4TET H65 165 2.479 1.715 1.997 - 4TET H66 166 2.960 1.857 2.254 - 4TET H67 167 3.055 2.022 2.411 - 4TET H68 168 2.954 2.234 2.443 - 4TET H69 169 2.650 2.141 2.155 - 4TET H70 170 2.803 2.398 2.383 - 4TET H71 171 2.533 2.285 2.310 - 4TET H72 172 2.672 2.517 2.220 - 4TET H73 173 2.659 2.371 2.123 - 4TET H74 174 2.824 2.438 2.167 - 4TET H75 175 2.643 1.817 2.363 - 4TET H76 176 2.485 1.843 2.536 - 5CAP C89 177 2.075 2.286 1.483 - 5CAP O9 178 1.949 2.289 1.550 - 5CAP H77 179 2.129 2.380 1.501 - 5CAP H78 180 2.053 2.269 1.377 - 5CAP H79 181 2.143 2.205 1.508 - 6CAP C90 182 2.393 2.458 2.715 - 6CAP C91 183 2.410 2.307 2.677 - 6CAP C92 184 2.272 2.245 2.670 - 6CAP C93 185 2.504 2.235 2.780 - 6CAP O10 186 2.458 2.288 2.545 - 6CAP C94 187 2.575 2.345 2.504 - 6CAP O11 188 2.657 2.401 2.575 - 6CAP H80 189 2.308 2.467 2.783 - 6CAP H81 190 2.378 2.525 2.630 - 6CAP H82 191 2.482 2.488 2.771 - 6CAP H83 192 2.210 2.278 2.587 - 6CAP H84 193 2.214 2.269 2.760 - 6CAP H85 194 2.277 2.136 2.664 - 6CAP H86 195 2.458 2.234 2.878 - 6CAP H87 196 2.531 2.133 2.753 - 6CAP H88 197 2.594 2.296 2.796 - 4.32309 4.32309 4.32309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72200.0 - 197 - 1TET C1 1 1.977 2.395 1.769 - 1TET O1 2 2.062 2.395 1.856 - 1TET C2 3 1.838 2.401 1.812 - 1TET C3 4 1.740 2.352 1.719 - 1TET C4 5 1.604 2.346 1.752 - 1TET C5 6 1.560 2.397 1.879 - 1TET C6 7 1.417 2.396 1.899 - 1TET C7 8 1.347 2.350 2.011 - 1TET C8 9 1.205 2.344 2.015 - 1TET C9 10 1.136 2.408 1.915 - 1TET O2 11 1.001 2.420 1.933 - 1TET C10 12 0.922 2.437 1.822 - 1TET C11 13 1.206 2.464 1.801 - 1TET C12 14 1.342 2.451 1.794 - 1TET C13 15 1.419 2.299 2.132 - 1TET C14 16 1.386 2.348 2.260 - 1TET C15 17 1.462 2.307 2.372 - 1TET C16 18 1.556 2.204 2.358 - 1TET C17 19 1.579 2.140 2.230 - 1TET C18 20 1.510 2.186 2.123 - 1TET C19 21 1.663 2.019 2.216 - 1TET N1 22 1.750 2.019 2.098 - 1TET C20 23 1.575 1.895 2.215 - 1TET C21 24 1.650 2.449 1.970 - 1TET C22 25 1.787 2.451 1.935 - 1TET H1 26 1.767 2.313 1.621 - 1TET H2 27 1.533 2.305 1.681 - 1TET H3 28 1.147 2.306 2.098 - 1TET H4 29 0.822 2.399 1.847 - 1TET H5 30 0.956 2.378 1.737 - 1TET H6 31 0.913 2.541 1.789 - 1TET H7 32 1.163 2.528 1.725 - 1TET H8 33 1.395 2.494 1.709 - 1TET H9 34 1.320 2.433 2.251 - 1TET H10 35 1.448 2.358 2.466 - 1TET H11 36 1.619 2.178 2.443 - 1TET H12 37 1.524 2.129 2.032 - 1TET H13 38 1.730 2.008 2.303 - 1TET H14 39 1.702 2.032 2.009 - 1TET H15 40 1.501 1.886 2.135 - 1TET H16 41 1.526 1.895 2.313 - 1TET H17 42 1.641 1.808 2.207 - 1TET H18 43 1.612 2.492 2.064 - 1TET H19 44 1.865 2.483 2.003 - 2TET C23 45 1.886 1.996 2.098 - 2TET O3 46 1.946 1.981 2.198 - 2TET C24 47 1.953 1.997 1.966 - 2TET C25 48 1.896 2.064 1.860 - 2TET C26 49 1.960 2.050 1.739 - 2TET C27 50 2.079 1.985 1.720 - 2TET C28 51 2.138 1.969 1.585 - 2TET C29 52 2.278 1.982 1.557 - 2TET C30 53 2.316 1.963 1.424 - 2TET C31 54 2.228 1.925 1.325 - 2TET O4 55 2.275 1.915 1.195 - 2TET C32 56 2.218 1.814 1.112 - 2TET C33 57 2.093 1.908 1.353 - 2TET C34 58 2.050 1.926 1.483 - 2TET C35 59 2.381 2.020 1.655 - 2TET C36 60 2.500 1.947 1.658 - 2TET C37 61 2.597 1.979 1.755 - 2TET C38 62 2.579 2.091 1.837 - 2TET C39 63 2.464 2.170 1.831 - 2TET C40 64 2.364 2.131 1.748 - 2TET C41 65 2.461 2.288 1.928 - 2TET N2 66 2.334 2.285 2.005 - 2TET C42 67 2.450 2.406 1.839 - 2TET C43 68 2.137 1.919 1.831 - 2TET C44 69 2.076 1.930 1.955 - 2TET H20 70 1.797 2.107 1.864 - 2TET H21 71 1.906 2.091 1.654 - 2TET H22 72 2.420 1.990 1.404 - 2TET H23 73 2.110 1.819 1.100 - 2TET H24 74 2.237 1.716 1.156 - 2TET H25 75 2.261 1.808 1.011 - 2TET H26 76 2.018 1.890 1.275 - 2TET H27 77 1.945 1.909 1.502 - 2TET H28 78 2.517 1.856 1.602 - 2TET H29 79 2.688 1.922 1.764 - 2TET H30 80 2.658 2.117 1.907 - 2TET H31 81 2.275 2.192 1.739 - 2TET H32 82 2.550 2.289 1.990 - 2TET H33 83 2.248 2.293 1.952 - 2TET H34 84 2.462 2.494 1.902 - 2TET H35 85 2.351 2.411 1.792 - 2TET H36 86 2.538 2.410 1.774 - 2TET H37 87 2.231 1.866 1.820 - 2TET H38 88 2.122 1.885 2.043 - 3TET C45 89 2.327 2.290 2.145 - 3TET O5 90 2.429 2.273 2.214 - 3TET C46 91 2.199 2.325 2.211 - 3TET C47 92 2.071 2.302 2.161 - 3TET C48 93 1.957 2.349 2.227 - 3TET C49 94 1.967 2.405 2.353 - 3TET C50 95 1.844 2.453 2.414 - 3TET C51 96 1.817 2.428 2.550 - 3TET C52 97 1.700 2.480 2.602 - 3TET C53 98 1.608 2.559 2.534 - 3TET O6 99 1.490 2.606 2.594 - 3TET C54 100 1.412 2.712 2.541 - 3TET C55 101 1.642 2.590 2.403 - 3TET C56 102 1.763 2.538 2.346 - 3TET C57 103 1.898 2.338 2.634 - 3TET C58 104 1.937 2.377 2.761 - 3TET C59 105 2.015 2.296 2.839 - 3TET C60 106 2.034 2.168 2.795 - 3TET C61 107 1.993 2.118 2.673 - 3TET C62 108 1.928 2.214 2.586 - 3TET C63 109 2.021 1.979 2.630 - 3TET N3 110 2.124 1.989 2.526 - 3TET C64 111 1.888 1.912 2.590 - 3TET C65 112 2.094 2.426 2.411 - 3TET C66 113 2.205 2.387 2.333 - 3TET H39 114 2.062 2.255 2.064 - 3TET H40 115 1.861 2.331 2.178 - 3TET H41 116 1.668 2.454 2.702 - 3TET H42 117 1.472 2.804 2.545 - 3TET H43 118 1.324 2.729 2.604 - 3TET H44 119 1.386 2.695 2.436 - 3TET H45 120 1.592 2.662 2.339 - 3TET H46 121 1.786 2.567 2.245 - 3TET H47 122 1.899 2.474 2.794 - 3TET H48 123 2.048 2.325 2.938 - 3TET H49 124 2.094 2.105 2.860 - 3TET H50 125 1.904 2.196 2.482 - 3TET H51 126 2.057 1.918 2.712 - 3TET H52 127 2.085 1.973 2.433 - 3TET H53 128 1.913 1.806 2.594 - 3TET H54 129 1.858 1.947 2.490 - 3TET H55 130 1.809 1.941 2.658 - 3TET H56 131 2.111 2.470 2.509 - 3TET H57 132 2.302 2.415 2.377 - 4TET C67 133 2.257 1.950 2.547 - 4TET O7 134 2.300 1.917 2.655 - 4TET C68 135 2.340 1.919 2.423 - 4TET C69 136 2.299 1.953 2.295 - 4TET C70 137 2.377 1.919 2.182 - 4TET C71 138 2.499 1.851 2.201 - 4TET C72 139 2.583 1.807 2.089 - 4TET C73 140 2.724 1.829 2.076 - 4TET C74 141 2.793 1.768 1.973 - 4TET C75 142 2.727 1.692 1.875 - 4TET O8 143 2.799 1.629 1.778 - 4TET C76 144 2.741 1.614 1.647 - 4TET C77 145 2.589 1.667 1.882 - 4TET C78 146 2.524 1.731 1.991 - 4TET C79 147 2.799 1.917 2.163 - 4TET C80 148 2.923 1.868 2.217 - 4TET C81 149 2.993 1.955 2.301 - 4TET C82 150 2.952 2.085 2.327 - 4TET C83 151 2.835 2.136 2.265 - 4TET C84 152 2.750 2.050 2.192 - 4TET C85 153 2.798 2.282 2.302 - 4TET N4 154 2.669 2.276 2.367 - 4TET C86 155 2.802 2.372 2.178 - 4TET C87 156 2.540 1.819 2.323 - 4TET C88 157 2.464 1.847 2.435 - 4TET H58 158 2.211 2.014 2.273 - 4TET H59 159 2.353 1.949 2.080 - 4TET H60 160 2.899 1.787 1.959 - 4TET H61 161 2.681 1.525 1.625 - 4TET H62 162 2.823 1.604 1.575 - 4TET H63 163 2.682 1.698 1.612 - 4TET H64 164 2.540 1.594 1.818 - 4TET H65 165 2.417 1.718 2.001 - 4TET H66 166 2.965 1.771 2.194 - 4TET H67 167 3.087 1.923 2.342 - 4TET H68 168 3.014 2.150 2.386 - 4TET H69 169 2.654 2.087 2.157 - 4TET H70 170 2.870 2.324 2.374 - 4TET H71 171 2.588 2.253 2.308 - 4TET H72 172 2.743 2.462 2.200 - 4TET H73 173 2.758 2.332 2.085 - 4TET H74 174 2.905 2.390 2.148 - 4TET H75 175 2.633 1.764 2.338 - 4TET H76 176 2.504 1.817 2.531 - 5CAP C89 177 2.126 2.410 1.591 - 5CAP O9 178 1.995 2.392 1.639 - 5CAP H77 179 2.121 2.459 1.493 - 5CAP H78 180 2.176 2.315 1.570 - 5CAP H79 181 2.181 2.482 1.652 - 6CAP C90 182 2.557 2.454 2.737 - 6CAP C91 183 2.483 2.334 2.682 - 6CAP C92 184 2.333 2.374 2.660 - 6CAP C93 185 2.512 2.218 2.782 - 6CAP O10 186 2.521 2.290 2.548 - 6CAP C94 187 2.649 2.283 2.506 - 6CAP O11 188 2.745 2.272 2.578 - 6CAP H80 189 2.544 2.540 2.669 - 6CAP H81 190 2.666 2.444 2.744 - 6CAP H82 191 2.511 2.482 2.832 - 6CAP H83 192 2.320 2.466 2.603 - 6CAP H84 193 2.286 2.392 2.758 - 6CAP H85 194 2.277 2.296 2.609 - 6CAP H86 195 2.619 2.203 2.793 - 6CAP H87 196 2.461 2.230 2.878 - 6CAP H88 197 2.472 2.125 2.742 - 4.32686 4.32686 4.32686 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72400.0 - 197 - 1TET C1 1 1.897 2.452 1.760 - 1TET O1 2 1.949 2.519 1.848 - 1TET C2 3 1.756 2.400 1.782 - 1TET C3 4 1.690 2.308 1.699 - 1TET C4 5 1.559 2.270 1.733 - 1TET C5 6 1.495 2.323 1.846 - 1TET C6 7 1.354 2.299 1.878 - 1TET C7 8 1.308 2.282 2.012 - 1TET C8 9 1.168 2.266 2.031 - 1TET C9 10 1.076 2.253 1.935 - 1TET O2 11 0.946 2.223 1.970 - 1TET C10 12 0.848 2.194 1.873 - 1TET C11 13 1.124 2.266 1.802 - 1TET C12 14 1.261 2.292 1.772 - 1TET C13 15 1.391 2.268 2.134 - 1TET C14 16 1.360 2.346 2.246 - 1TET C15 17 1.434 2.345 2.365 - 1TET C16 18 1.545 2.250 2.375 - 1TET C17 19 1.580 2.170 2.265 - 1TET C18 20 1.499 2.176 2.146 - 1TET C19 21 1.690 2.078 2.285 - 1TET N1 22 1.774 2.060 2.158 - 1TET C20 23 1.634 1.941 2.317 - 1TET C21 24 1.561 2.416 1.926 - 1TET C22 25 1.689 2.454 1.892 - 1TET H1 26 1.728 2.271 1.603 - 1TET H2 27 1.500 2.196 1.681 - 1TET H3 28 1.127 2.253 2.131 - 1TET H4 29 0.846 2.274 1.797 - 1TET H5 30 0.749 2.179 1.918 - 1TET H6 31 0.878 2.105 1.815 - 1TET H7 32 1.051 2.258 1.721 - 1TET H8 33 1.299 2.298 1.670 - 1TET H9 34 1.271 2.408 2.237 - 1TET H10 35 1.415 2.411 2.448 - 1TET H11 36 1.601 2.245 2.468 - 1TET H12 37 1.526 2.124 2.056 - 1TET H13 38 1.757 2.115 2.363 - 1TET H14 39 1.728 2.055 2.067 - 1TET H15 40 1.568 1.902 2.238 - 1TET H16 41 1.583 1.940 2.414 - 1TET H17 42 1.722 1.877 2.324 - 1TET H18 43 1.510 2.483 1.993 - 1TET H19 44 1.739 2.526 1.956 - 2TET C23 45 1.909 2.037 2.151 - 2TET O3 46 1.973 2.013 2.258 - 2TET C24 47 1.967 2.029 2.015 - 2TET C25 48 1.916 2.110 1.910 - 2TET C26 49 1.966 2.103 1.782 - 2TET C27 50 2.077 2.024 1.755 - 2TET C28 51 2.135 2.016 1.613 - 2TET C29 52 2.267 2.020 1.567 - 2TET C30 53 2.297 2.019 1.434 - 2TET C31 54 2.197 2.014 1.334 - 2TET O4 55 2.242 2.016 1.201 - 2TET C32 56 2.151 2.076 1.107 - 2TET C33 57 2.063 2.007 1.376 - 2TET C34 58 2.035 2.002 1.514 - 2TET C35 59 2.387 2.020 1.658 - 2TET C36 60 2.500 1.944 1.628 - 2TET C37 61 2.618 1.962 1.695 - 2TET C38 62 2.628 2.062 1.799 - 2TET C39 63 2.519 2.141 1.835 - 2TET C40 64 2.397 2.117 1.759 - 2TET C41 65 2.530 2.246 1.939 - 2TET N2 66 2.400 2.261 2.016 - 2TET C42 67 2.576 2.377 1.879 - 2TET C43 68 2.126 1.943 1.856 - 2TET C44 69 2.082 1.952 1.988 - 2TET H20 70 1.832 2.175 1.931 - 2TET H21 71 1.926 2.168 1.706 - 2TET H22 72 2.400 2.022 1.399 - 2TET H23 73 2.067 2.007 1.089 - 2TET H24 74 2.200 2.101 1.013 - 2TET H25 75 2.106 2.167 1.147 - 2TET H26 76 1.986 1.996 1.300 - 2TET H27 77 1.928 2.000 1.532 - 2TET H28 78 2.496 1.862 1.557 - 2TET H29 79 2.704 1.902 1.669 - 2TET H30 80 2.722 2.072 1.851 - 2TET H31 81 2.317 2.183 1.791 - 2TET H32 82 2.609 2.211 2.007 - 2TET H33 83 2.314 2.256 1.962 - 2TET H34 84 2.621 2.442 1.954 - 2TET H35 85 2.499 2.441 1.834 - 2TET H36 86 2.654 2.370 1.804 - 2TET H37 87 2.211 1.880 1.831 - 2TET H38 88 2.122 1.883 2.061 - 3TET C45 89 2.388 2.299 2.151 - 3TET O5 90 2.490 2.306 2.225 - 3TET C46 91 2.259 2.344 2.200 - 3TET C47 92 2.142 2.315 2.121 - 3TET C48 93 2.020 2.353 2.170 - 3TET C49 94 2.008 2.418 2.291 - 3TET C50 95 1.879 2.481 2.337 - 3TET C51 96 1.836 2.476 2.469 - 3TET C52 97 1.723 2.551 2.510 - 3TET C53 98 1.654 2.628 2.414 - 3TET O6 99 1.552 2.702 2.463 - 3TET C54 100 1.473 2.783 2.373 - 3TET C55 101 1.693 2.626 2.279 - 3TET C56 102 1.806 2.556 2.240 - 3TET C57 103 1.904 2.394 2.571 - 3TET C58 104 1.933 2.446 2.699 - 3TET C59 105 2.005 2.381 2.793 - 3TET C60 106 2.031 2.245 2.773 - 3TET C61 107 2.001 2.182 2.646 - 3TET C62 108 1.947 2.259 2.543 - 3TET C63 109 2.029 2.037 2.632 - 3TET N3 110 2.140 2.019 2.541 - 3TET C64 111 1.906 1.954 2.589 - 3TET C65 112 2.127 2.451 2.368 - 3TET C66 113 2.248 2.401 2.327 - 3TET H39 114 2.152 2.257 2.030 - 3TET H40 115 1.930 2.335 2.110 - 3TET H41 116 1.697 2.566 2.614 - 3TET H42 117 1.400 2.837 2.434 - 3TET H43 118 1.424 2.722 2.296 - 3TET H44 119 1.529 2.860 2.320 - 3TET H45 120 1.641 2.684 2.203 - 3TET H46 121 1.836 2.563 2.135 - 3TET H47 122 1.902 2.547 2.724 - 3TET H48 123 2.028 2.435 2.884 - 3TET H49 124 2.080 2.192 2.854 - 3TET H50 125 1.921 2.230 2.442 - 3TET H51 126 2.051 2.005 2.735 - 3TET H52 127 2.129 2.057 2.446 - 3TET H53 128 1.882 1.992 2.489 - 3TET H54 129 1.821 1.983 2.652 - 3TET H55 130 1.917 1.846 2.597 - 3TET H56 131 2.123 2.511 2.459 - 3TET H57 132 2.343 2.404 2.381 - 4TET C67 133 2.244 1.926 2.559 - 4TET O7 134 2.257 1.877 2.673 - 4TET C68 135 2.338 1.908 2.441 - 4TET C69 136 2.315 1.970 2.317 - 4TET C70 137 2.395 1.933 2.201 - 4TET C71 138 2.499 1.838 2.210 - 4TET C72 139 2.571 1.796 2.095 - 4TET C73 140 2.711 1.798 2.083 - 4TET C74 141 2.769 1.737 1.968 - 4TET C75 142 2.698 1.678 1.875 - 4TET O8 143 2.765 1.626 1.768 - 4TET C76 144 2.693 1.580 1.653 - 4TET C77 145 2.556 1.685 1.880 - 4TET C78 146 2.494 1.746 1.988 - 4TET C79 147 2.799 1.863 2.176 - 4TET C80 148 2.922 1.800 2.211 - 4TET C81 149 3.016 1.867 2.295 - 4TET C82 150 2.979 1.987 2.349 - 4TET C83 151 2.857 2.048 2.323 - 4TET C84 152 2.774 1.991 2.227 - 4TET C85 153 2.826 2.186 2.373 - 4TET N4 154 2.690 2.204 2.414 - 4TET C86 155 2.862 2.288 2.260 - 4TET C87 156 2.519 1.776 2.335 - 4TET C88 157 2.446 1.813 2.447 - 4TET H58 158 2.239 2.047 2.303 - 4TET H59 159 2.368 1.985 2.110 - 4TET H60 160 2.875 1.753 1.948 - 4TET H61 161 2.614 1.507 1.671 - 4TET H62 162 2.758 1.544 1.572 - 4TET H63 163 2.636 1.667 1.620 - 4TET H64 164 2.494 1.644 1.801 - 4TET H65 165 2.385 1.751 1.989 - 4TET H66 166 2.953 1.707 2.165 - 4TET H67 167 3.104 1.812 2.328 - 4TET H68 168 3.047 2.036 2.417 - 4TET H69 169 2.685 2.048 2.199 - 4TET H70 170 2.898 2.200 2.455 - 4TET H71 171 2.618 2.216 2.343 - 4TET H72 172 2.833 2.390 2.290 - 4TET H73 173 2.811 2.271 2.167 - 4TET H74 174 2.971 2.292 2.251 - 4TET H75 175 2.592 1.696 2.336 - 4TET H76 176 2.455 1.757 2.539 - 5CAP C89 177 2.084 2.487 1.610 - 5CAP O9 178 1.957 2.429 1.637 - 5CAP H77 179 2.167 2.452 1.671 - 5CAP H78 180 2.081 2.596 1.613 - 5CAP H79 181 2.119 2.456 1.510 - 6CAP C90 182 2.559 2.412 2.774 - 6CAP C91 183 2.481 2.309 2.691 - 6CAP C92 184 2.340 2.364 2.680 - 6CAP C93 185 2.468 2.172 2.756 - 6CAP O10 186 2.527 2.286 2.555 - 6CAP C94 187 2.656 2.242 2.546 - 6CAP O11 188 2.742 2.231 2.632 - 6CAP H80 189 2.517 2.420 2.875 - 6CAP H81 190 2.548 2.511 2.730 - 6CAP H82 191 2.667 2.394 2.782 - 6CAP H83 192 2.346 2.461 2.630 - 6CAP H84 193 2.295 2.378 2.778 - 6CAP H85 194 2.283 2.287 2.625 - 6CAP H86 195 2.441 2.095 2.683 - 6CAP H87 196 2.563 2.153 2.806 - 6CAP H88 197 2.383 2.170 2.824 - 4.31677 4.31677 4.31677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72800.0 - 197 - 1TET C1 1 1.953 2.394 1.707 - 1TET O1 2 2.043 2.413 1.785 - 1TET C2 3 1.810 2.391 1.755 - 1TET C3 4 1.706 2.339 1.676 - 1TET C4 5 1.579 2.344 1.719 - 1TET C5 6 1.547 2.394 1.847 - 1TET C6 7 1.399 2.389 1.885 - 1TET C7 8 1.348 2.354 2.011 - 1TET C8 9 1.206 2.356 2.029 - 1TET C9 10 1.115 2.395 1.929 - 1TET O2 11 0.982 2.380 1.959 - 1TET C10 12 0.879 2.414 1.870 - 1TET C11 13 1.166 2.435 1.805 - 1TET C12 14 1.310 2.432 1.786 - 1TET C13 15 1.424 2.320 2.135 - 1TET C14 16 1.404 2.392 2.257 - 1TET C15 17 1.464 2.351 2.375 - 1TET C16 18 1.567 2.255 2.374 - 1TET C17 19 1.597 2.187 2.256 - 1TET C18 20 1.523 2.221 2.132 - 1TET C19 21 1.703 2.083 2.252 - 1TET N1 22 1.774 2.070 2.133 - 1TET C20 23 1.647 1.945 2.289 - 1TET C21 24 1.649 2.443 1.927 - 1TET C22 25 1.780 2.447 1.881 - 1TET H1 26 1.730 2.307 1.575 - 1TET H2 27 1.502 2.295 1.658 - 1TET H3 28 1.169 2.341 2.130 - 1TET H4 29 0.884 2.519 1.841 - 1TET H5 30 0.779 2.399 1.909 - 1TET H6 31 0.899 2.357 1.778 - 1TET H7 32 1.105 2.463 1.721 - 1TET H8 33 1.350 2.460 1.688 - 1TET H9 34 1.326 2.466 2.251 - 1TET H10 35 1.447 2.412 2.463 - 1TET H11 36 1.624 2.232 2.463 - 1TET H12 37 1.543 2.163 2.043 - 1TET H13 38 1.776 2.113 2.328 - 1TET H14 39 1.714 2.066 2.050 - 1TET H15 40 1.573 1.941 2.369 - 1TET H16 41 1.729 1.876 2.312 - 1TET H17 42 1.594 1.900 2.204 - 1TET H18 43 1.637 2.485 2.027 - 1TET H19 44 1.866 2.488 1.933 - 2TET C23 45 1.905 2.027 2.119 - 2TET O3 46 1.967 2.001 2.221 - 2TET C24 47 1.965 2.007 1.986 - 2TET C25 48 1.908 2.065 1.864 - 2TET C26 49 1.970 2.052 1.740 - 2TET C27 50 2.089 1.989 1.729 - 2TET C28 51 2.150 1.978 1.592 - 2TET C29 52 2.291 1.992 1.567 - 2TET C30 53 2.343 1.967 1.443 - 2TET C31 54 2.257 1.922 1.336 - 2TET O4 55 2.303 1.880 1.215 - 2TET C32 56 2.444 1.854 1.200 - 2TET C33 57 2.123 1.899 1.367 - 2TET C34 58 2.069 1.928 1.490 - 2TET C35 59 2.384 2.042 1.671 - 2TET C36 60 2.494 1.964 1.704 - 2TET C37 61 2.594 2.018 1.777 - 2TET C38 62 2.573 2.142 1.843 - 2TET C39 63 2.456 2.213 1.826 - 2TET C40 64 2.358 2.159 1.743 - 2TET C41 65 2.431 2.347 1.900 - 2TET N2 66 2.315 2.344 1.987 - 2TET C42 67 2.425 2.465 1.795 - 2TET C43 68 2.146 1.933 1.844 - 2TET C44 69 2.084 1.943 1.971 - 2TET H20 70 1.813 2.116 1.863 - 2TET H21 71 1.926 2.094 1.651 - 2TET H22 72 2.448 1.993 1.429 - 2TET H23 73 2.459 1.814 1.100 - 2TET H24 74 2.475 1.783 1.276 - 2TET H25 75 2.504 1.946 1.199 - 2TET H26 76 2.046 1.860 1.302 - 2TET H27 77 1.966 1.896 1.506 - 2TET H28 78 2.510 1.867 1.658 - 2TET H29 79 2.693 1.974 1.783 - 2TET H30 80 2.655 2.177 1.906 - 2TET H31 81 2.266 2.214 1.729 - 2TET H32 82 2.520 2.374 1.957 - 2TET H33 83 2.231 2.394 1.957 - 2TET H34 84 2.509 2.461 1.723 - 2TET H35 85 2.425 2.559 1.849 - 2TET H36 86 2.333 2.455 1.738 - 2TET H37 87 2.241 1.880 1.840 - 2TET H38 88 2.140 1.904 2.055 - 3TET C45 89 2.312 2.311 2.120 - 3TET O5 90 2.419 2.304 2.179 - 3TET C46 91 2.189 2.323 2.193 - 3TET C47 92 2.066 2.313 2.131 - 3TET C48 93 1.944 2.355 2.202 - 3TET C49 94 1.948 2.403 2.335 - 3TET C50 95 1.836 2.468 2.401 - 3TET C51 96 1.814 2.454 2.545 - 3TET C52 97 1.700 2.522 2.594 - 3TET C53 98 1.612 2.603 2.513 - 3TET O6 99 1.490 2.658 2.554 - 3TET C54 100 1.428 2.598 2.669 - 3TET C55 101 1.647 2.621 2.385 - 3TET C56 102 1.757 2.559 2.326 - 3TET C57 103 1.895 2.364 2.636 - 3TET C58 104 1.929 2.402 2.766 - 3TET C59 105 2.001 2.315 2.849 - 3TET C60 106 2.024 2.186 2.810 - 3TET C61 107 1.989 2.136 2.682 - 3TET C62 108 1.931 2.229 2.598 - 3TET C63 109 2.021 1.995 2.632 - 3TET N3 110 2.112 2.000 2.515 - 3TET C64 111 1.903 1.916 2.578 - 3TET C65 112 2.076 2.411 2.394 - 3TET C66 113 2.192 2.368 2.330 - 3TET H39 114 2.064 2.279 2.028 - 3TET H40 115 1.847 2.346 2.153 - 3TET H41 116 1.674 2.510 2.699 - 3TET H42 117 1.418 2.489 2.654 - 3TET H43 118 1.327 2.638 2.685 - 3TET H44 119 1.493 2.608 2.757 - 3TET H45 120 1.581 2.688 2.331 - 3TET H46 121 1.767 2.560 2.217 - 3TET H47 122 1.906 2.503 2.797 - 3TET H48 123 2.036 2.352 2.946 - 3TET H49 124 2.079 2.119 2.875 - 3TET H50 125 1.905 2.196 2.498 - 3TET H51 126 2.067 1.939 2.714 - 3TET H52 127 2.071 2.008 2.422 - 3TET H53 128 1.928 1.820 2.530 - 3TET H54 129 1.859 1.970 2.494 - 3TET H55 130 1.822 1.903 2.651 - 3TET H56 131 2.092 2.451 2.492 - 3TET H57 132 2.287 2.385 2.381 - 4TET C67 133 2.244 1.956 2.525 - 4TET O7 134 2.293 1.929 2.635 - 4TET C68 135 2.326 1.918 2.410 - 4TET C69 136 2.300 1.981 2.287 - 4TET C70 137 2.382 1.945 2.179 - 4TET C71 138 2.482 1.848 2.190 - 4TET C72 139 2.556 1.799 2.082 - 4TET C73 140 2.696 1.804 2.073 - 4TET C74 141 2.763 1.722 1.977 - 4TET C75 142 2.694 1.678 1.866 - 4TET O8 143 2.760 1.622 1.764 - 4TET C76 144 2.690 1.518 1.688 - 4TET C77 145 2.556 1.694 1.865 - 4TET C78 146 2.486 1.737 1.976 - 4TET C79 147 2.785 1.883 2.159 - 4TET C80 148 2.908 1.837 2.208 - 4TET C81 149 2.992 1.921 2.286 - 4TET C82 150 2.959 2.057 2.296 - 4TET C83 151 2.835 2.105 2.254 - 4TET C84 152 2.746 2.012 2.186 - 4TET C85 153 2.799 2.248 2.283 - 4TET N4 154 2.667 2.264 2.352 - 4TET C86 155 2.794 2.328 2.153 - 4TET C87 156 2.512 1.790 2.313 - 4TET C88 157 2.429 1.823 2.422 - 4TET H58 158 2.227 2.061 2.275 - 4TET H59 159 2.365 1.978 2.076 - 4TET H60 160 2.871 1.718 1.975 - 4TET H61 161 2.769 1.459 1.641 - 4TET H62 162 2.634 1.568 1.608 - 4TET H63 163 2.629 1.445 1.742 - 4TET H64 164 2.507 1.654 1.777 - 4TET H65 165 2.378 1.730 1.985 - 4TET H66 166 2.945 1.736 2.191 - 4TET H67 167 3.080 1.872 2.326 - 4TET H68 168 3.024 2.122 2.354 - 4TET H69 169 2.649 2.051 2.154 - 4TET H70 170 2.880 2.283 2.348 - 4TET H71 171 2.583 2.242 2.297 - 4TET H72 172 2.704 2.307 2.093 - 4TET H73 173 2.876 2.315 2.084 - 4TET H74 174 2.792 2.436 2.173 - 4TET H75 175 2.591 1.716 2.323 - 4TET H76 176 2.452 1.770 2.514 - 5CAP C89 177 2.102 2.353 1.527 - 5CAP O9 178 1.968 2.360 1.575 - 5CAP H77 179 2.156 2.446 1.547 - 5CAP H78 180 2.109 2.334 1.420 - 5CAP H79 181 2.159 2.273 1.574 - 6CAP C90 182 2.533 2.446 2.701 - 6CAP C91 183 2.474 2.317 2.655 - 6CAP C92 184 2.323 2.325 2.663 - 6CAP C93 185 2.511 2.201 2.746 - 6CAP O10 186 2.516 2.292 2.523 - 6CAP C94 187 2.651 2.280 2.486 - 6CAP O11 188 2.746 2.284 2.565 - 6CAP H80 189 2.642 2.451 2.694 - 6CAP H81 190 2.514 2.454 2.809 - 6CAP H82 191 2.496 2.534 2.648 - 6CAP H83 192 2.288 2.312 2.766 - 6CAP H84 193 2.285 2.243 2.600 - 6CAP H85 194 2.286 2.416 2.617 - 6CAP H86 195 2.464 2.107 2.714 - 6CAP H87 196 2.616 2.172 2.749 - 6CAP H88 197 2.482 2.222 2.849 - 4.33126 4.33126 4.33126 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 73200.0 - 197 - 1TET C1 1 0.987 2.334 2.161 - 1TET O1 2 0.888 2.304 2.222 - 1TET C2 3 1.075 2.226 2.104 - 1TET C3 4 1.206 2.253 2.065 - 1TET C4 5 1.284 2.164 1.985 - 1TET C5 6 1.239 2.038 1.952 - 1TET C6 7 1.318 1.946 1.874 - 1TET C7 8 1.445 1.898 1.909 - 1TET C8 9 1.521 1.819 1.822 - 1TET C9 10 1.467 1.789 1.694 - 1TET O2 11 1.559 1.723 1.610 - 1TET C10 12 1.510 1.685 1.483 - 1TET C11 13 1.341 1.825 1.662 - 1TET C12 14 1.269 1.901 1.751 - 1TET C13 15 1.507 1.926 2.045 - 1TET C14 16 1.424 1.913 2.157 - 1TET C15 17 1.480 1.930 2.288 - 1TET C16 18 1.619 1.950 2.294 - 1TET C17 19 1.704 1.952 2.183 - 1TET C18 20 1.645 1.939 2.058 - 1TET C19 21 1.856 1.969 2.207 - 1TET N1 22 1.922 2.025 2.089 - 1TET C20 23 1.926 1.839 2.246 - 1TET C21 24 1.111 1.998 2.007 - 1TET C22 25 1.031 2.095 2.073 - 1TET H1 26 1.256 2.346 2.088 - 1TET H2 27 1.388 2.187 1.961 - 1TET H3 28 1.618 1.777 1.850 - 1TET H4 29 1.426 1.616 1.492 - 1TET H5 30 1.590 1.644 1.420 - 1TET H6 31 1.468 1.774 1.438 - 1TET H7 32 1.296 1.800 1.566 - 1TET H8 33 1.170 1.934 1.723 - 1TET H9 34 1.319 1.892 2.141 - 1TET H10 35 1.425 1.932 2.381 - 1TET H11 36 1.664 1.977 2.389 - 1TET H12 37 1.707 1.935 1.970 - 1TET H13 38 1.869 2.046 2.283 - 1TET H14 39 1.942 1.953 2.019 - 1TET H15 40 2.035 1.840 2.258 - 1TET H16 41 1.900 1.754 2.182 - 1TET H17 42 1.883 1.809 2.343 - 1TET H18 43 1.082 1.895 1.989 - 1TET H19 44 0.926 2.075 2.094 - 2TET C23 45 1.964 2.155 2.064 - 2TET O3 46 1.952 2.238 2.151 - 2TET C24 47 2.032 2.183 1.936 - 2TET C25 48 2.059 2.313 1.896 - 2TET C26 49 2.127 2.341 1.774 - 2TET C27 50 2.159 2.236 1.685 - 2TET C28 51 2.228 2.252 1.553 - 2TET C29 52 2.352 2.191 1.516 - 2TET C30 53 2.405 2.231 1.389 - 2TET C31 54 2.337 2.318 1.303 - 2TET O4 55 2.401 2.350 1.184 - 2TET C32 56 2.330 2.442 1.092 - 2TET C33 57 2.220 2.380 1.354 - 2TET C34 58 2.162 2.344 1.467 - 2TET C35 59 2.433 2.111 1.604 - 2TET C36 60 2.479 1.981 1.568 - 2TET C37 61 2.568 1.908 1.650 - 2TET C38 62 2.608 1.967 1.773 - 2TET C39 63 2.569 2.091 1.812 - 2TET C40 64 2.483 2.164 1.728 - 2TET C41 65 2.606 2.147 1.952 - 2TET N2 66 2.505 2.236 2.007 - 2TET C42 67 2.741 2.214 1.928 - 2TET C43 68 2.137 2.107 1.732 - 2TET C44 69 2.069 2.078 1.849 - 2TET H20 70 2.034 2.391 1.966 - 2TET H21 71 2.139 2.441 1.738 - 2TET H22 72 2.501 2.195 1.352 - 2TET H23 73 2.391 2.444 1.000 - 2TET H24 74 2.320 2.542 1.135 - 2TET H25 75 2.232 2.401 1.065 - 2TET H26 76 2.161 2.453 1.298 - 2TET H27 77 2.066 2.385 1.495 - 2TET H28 78 2.453 1.940 1.471 - 2TET H29 79 2.608 1.813 1.616 - 2TET H30 80 2.669 1.903 1.834 - 2TET H31 81 2.451 2.263 1.761 - 2TET H32 82 2.622 2.062 2.020 - 2TET H33 83 2.424 2.256 1.948 - 2TET H34 84 2.741 2.287 1.846 - 2TET H35 85 2.819 2.139 1.912 - 2TET H36 86 2.767 2.274 2.015 - 2TET H37 87 2.162 2.020 1.672 - 2TET H38 88 2.053 1.972 1.869 - 3TET C45 89 2.503 2.290 2.134 - 3TET O5 90 2.575 2.253 2.227 - 3TET C46 91 2.400 2.398 2.164 - 3TET C47 92 2.331 2.478 2.066 - 3TET C48 93 2.240 2.579 2.108 - 3TET C49 94 2.215 2.614 2.243 - 3TET C50 95 2.134 2.729 2.282 - 3TET C51 96 2.053 2.733 2.396 - 3TET C52 97 1.977 2.849 2.422 - 3TET C53 98 1.974 2.956 2.328 - 3TET O6 99 1.896 3.067 2.352 - 3TET C54 100 1.899 3.135 2.476 - 3TET C55 101 2.051 2.952 2.214 - 3TET C56 102 2.132 2.839 2.193 - 3TET C57 103 2.045 2.630 2.507 - 3TET C58 104 2.080 2.659 2.640 - 3TET C59 105 2.069 2.555 2.732 - 3TET C60 106 2.018 2.429 2.704 - 3TET C61 107 1.980 2.399 2.573 - 3TET C62 108 1.996 2.497 2.479 - 3TET C63 109 1.934 2.262 2.535 - 3TET N3 110 2.030 2.197 2.446 - 3TET C64 111 1.802 2.281 2.467 - 3TET C65 112 2.291 2.536 2.332 - 3TET C66 113 2.374 2.430 2.299 - 3TET H39 114 2.340 2.473 1.957 - 3TET H40 115 2.189 2.634 2.029 - 3TET H41 116 1.916 2.865 2.512 - 3TET H42 117 1.887 3.241 2.455 - 3TET H43 118 1.990 3.111 2.531 - 3TET H44 119 1.811 3.109 2.535 - 3TET H45 120 2.044 3.038 2.147 - 3TET H46 121 2.190 2.835 2.101 - 3TET H47 122 2.122 2.751 2.679 - 3TET H48 123 2.099 2.574 2.835 - 3TET H49 124 2.007 2.354 2.784 - 3TET H50 125 1.971 2.470 2.377 - 3TET H51 126 1.924 2.197 2.622 - 3TET H52 127 2.036 2.235 2.351 - 3TET H53 128 1.730 2.340 2.524 - 3TET H54 129 1.761 2.183 2.443 - 3TET H55 130 1.806 2.329 2.369 - 3TET H56 131 2.286 2.565 2.436 - 3TET H57 132 2.424 2.367 2.373 - 4TET C67 133 2.119 2.099 2.489 - 4TET O7 134 2.113 2.048 2.604 - 4TET C68 135 2.216 2.033 2.395 - 4TET C69 136 2.226 2.075 2.260 - 4TET C70 137 2.300 2.006 2.169 - 4TET C71 138 2.369 1.884 2.200 - 4TET C72 139 2.440 1.803 2.095 - 4TET C73 140 2.558 1.734 2.120 - 4TET C74 141 2.608 1.650 2.021 - 4TET C75 142 2.544 1.621 1.900 - 4TET O8 143 2.599 1.522 1.826 - 4TET C76 144 2.557 1.502 1.686 - 4TET C77 145 2.429 1.686 1.881 - 4TET C78 146 2.371 1.780 1.974 - 4TET C79 147 2.632 1.757 2.244 - 4TET C80 148 2.675 1.648 2.320 - 4TET C81 149 2.758 1.663 2.430 - 4TET C82 150 2.788 1.796 2.476 - 4TET C83 151 2.739 1.906 2.409 - 4TET C84 152 2.658 1.890 2.297 - 4TET C85 153 2.777 2.048 2.445 - 4TET N4 154 2.667 2.133 2.478 - 4TET C86 155 2.846 2.116 2.327 - 4TET C87 156 2.362 1.847 2.331 - 4TET C88 157 2.292 1.915 2.433 - 4TET H58 158 2.183 2.167 2.222 - 4TET H59 159 2.299 2.044 2.068 - 4TET H60 160 2.702 1.599 2.040 - 4TET H61 161 2.449 1.498 1.671 - 4TET H62 162 2.594 1.404 1.657 - 4TET H63 163 2.598 1.584 1.626 - 4TET H64 164 2.366 1.662 1.796 - 4TET H65 165 2.277 1.832 1.956 - 4TET H66 166 2.638 1.550 2.287 - 4TET H67 167 2.801 1.578 2.482 - 4TET H68 168 2.855 1.810 2.560 - 4TET H69 169 2.631 1.981 2.245 - 4TET H70 170 2.842 2.048 2.533 - 4TET H71 171 2.607 2.156 2.400 - 4TET H72 172 2.946 2.073 2.316 - 4TET H73 173 2.862 2.223 2.350 - 4TET H74 174 2.791 2.118 2.231 - 4TET H75 175 2.413 1.756 2.363 - 4TET H76 176 2.289 1.874 2.533 - 5CAP C89 177 0.935 2.554 2.184 - 5CAP O9 178 1.027 2.459 2.134 - 5CAP H77 179 0.923 2.537 2.291 - 5CAP H78 180 0.840 2.552 2.130 - 5CAP H79 181 0.989 2.647 2.167 - 6CAP C90 182 2.579 2.344 2.834 - 6CAP C91 183 2.466 2.284 2.737 - 6CAP C92 184 2.387 2.405 2.694 - 6CAP C93 185 2.377 2.188 2.809 - 6CAP O10 186 2.513 2.234 2.612 - 6CAP C94 187 2.610 2.143 2.604 - 6CAP O11 188 2.637 2.066 2.694 - 6CAP H80 189 2.633 2.424 2.782 - 6CAP H81 190 2.651 2.268 2.866 - 6CAP H82 191 2.544 2.388 2.929 - 6CAP H83 192 2.358 2.465 2.779 - 6CAP H84 193 2.295 2.374 2.642 - 6CAP H85 194 2.442 2.461 2.618 - 6CAP H86 195 2.425 2.095 2.838 - 6CAP H87 196 2.337 2.230 2.901 - 6CAP H88 197 2.295 2.159 2.743 - 4.31859 4.31859 4.31859 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76000.0 - 197 - 1TET C1 1 1.676 2.118 1.522 - 1TET O1 2 1.753 2.214 1.500 - 1TET C2 3 1.573 2.127 1.625 - 1TET C3 4 1.476 2.026 1.651 - 1TET C4 5 1.370 2.052 1.742 - 1TET C5 6 1.357 2.178 1.810 - 1TET C6 7 1.242 2.207 1.896 - 1TET C7 8 1.245 2.271 2.020 - 1TET C8 9 1.128 2.292 2.093 - 1TET C9 10 1.000 2.255 2.042 - 1TET O2 11 0.886 2.269 2.105 - 1TET C10 12 0.872 2.371 2.208 - 1TET C11 13 0.996 2.203 1.913 - 1TET C12 14 1.111 2.180 1.844 - 1TET C13 15 1.370 2.300 2.086 - 1TET C14 16 1.383 2.426 2.148 - 1TET C15 17 1.502 2.455 2.212 - 1TET C16 18 1.603 2.359 2.226 - 1TET C17 19 1.584 2.227 2.174 - 1TET C18 20 1.465 2.202 2.104 - 1TET C19 21 1.694 2.124 2.192 - 1TET N1 22 1.779 2.138 2.078 - 1TET C20 23 1.634 1.979 2.216 - 1TET C21 24 1.456 2.273 1.786 - 1TET C22 25 1.558 2.247 1.692 - 1TET H1 26 1.481 1.926 1.609 - 1TET H2 27 1.306 1.966 1.761 - 1TET H3 28 1.136 2.332 2.193 - 1TET H4 29 0.913 2.464 2.164 - 1TET H5 30 0.920 2.348 2.303 - 1TET H6 31 0.765 2.383 2.227 - 1TET H7 32 0.903 2.177 1.865 - 1TET H8 33 1.104 2.139 1.743 - 1TET H9 34 1.310 2.506 2.151 - 1TET H10 35 1.507 2.556 2.256 - 1TET H11 36 1.691 2.379 2.287 - 1TET H12 37 1.448 2.099 2.073 - 1TET H13 38 1.746 2.150 2.284 - 1TET H14 39 1.733 2.164 1.991 - 1TET H15 40 1.540 1.981 2.272 - 1TET H16 41 1.707 1.913 2.265 - 1TET H17 42 1.609 1.925 2.123 - 1TET H18 43 1.457 2.378 1.813 - 1TET H19 44 1.614 2.333 1.658 - 2TET C23 45 1.916 2.101 2.069 - 2TET O3 46 1.975 2.066 2.169 - 2TET C24 47 1.989 2.112 1.943 - 2TET C25 48 1.948 2.212 1.842 - 2TET C26 49 2.017 2.214 1.722 - 2TET C27 50 2.130 2.131 1.702 - 2TET C28 51 2.194 2.127 1.573 - 2TET C29 52 2.338 2.105 1.555 - 2TET C30 53 2.389 2.115 1.422 - 2TET C31 54 2.311 2.145 1.311 - 2TET O4 55 2.376 2.158 1.195 - 2TET C32 56 2.317 2.236 1.089 - 2TET C33 57 2.172 2.156 1.328 - 2TET C34 58 2.120 2.149 1.461 - 2TET C35 59 2.439 2.082 1.658 - 2TET C36 60 2.535 1.983 1.637 - 2TET C37 61 2.636 1.959 1.733 - 2TET C38 62 2.637 2.045 1.849 - 2TET C39 63 2.549 2.148 1.867 - 2TET C40 64 2.450 2.167 1.768 - 2TET C41 65 2.573 2.243 1.985 - 2TET N2 66 2.445 2.287 2.046 - 2TET C42 67 2.643 2.359 1.923 - 2TET C43 68 2.159 2.032 1.796 - 2TET C44 69 2.096 2.025 1.917 - 2TET H20 70 1.859 2.272 1.856 - 2TET H21 71 1.979 2.288 1.652 - 2TET H22 72 2.497 2.112 1.414 - 2TET H23 73 2.283 2.335 1.118 - 2TET H24 74 2.235 2.176 1.047 - 2TET H25 75 2.390 2.245 1.008 - 2TET H26 76 2.105 2.172 1.244 - 2TET H27 77 2.012 2.157 1.476 - 2TET H28 78 2.533 1.919 1.549 - 2TET H29 79 2.709 1.884 1.708 - 2TET H30 80 2.721 2.029 1.915 - 2TET H31 81 2.374 2.245 1.780 - 2TET H32 82 2.635 2.191 2.058 - 2TET H33 83 2.377 2.330 1.984 - 2TET H34 84 2.574 2.400 1.850 - 2TET H35 85 2.735 2.330 1.872 - 2TET H36 86 2.669 2.435 1.997 - 2TET H37 87 2.229 1.954 1.768 - 2TET H38 88 2.118 1.943 1.985 - 3TET C45 89 2.424 2.298 2.175 - 3TET O5 90 2.511 2.260 2.253 - 3TET C46 91 2.291 2.352 2.226 - 3TET C47 92 2.175 2.353 2.150 - 3TET C48 93 2.059 2.406 2.207 - 3TET C49 94 2.050 2.466 2.332 - 3TET C50 95 1.927 2.539 2.379 - 3TET C51 96 1.864 2.518 2.503 - 3TET C52 97 1.748 2.584 2.536 - 3TET C53 98 1.685 2.672 2.451 - 3TET O6 99 1.581 2.757 2.498 - 3TET C54 100 1.492 2.812 2.408 - 3TET C55 101 1.748 2.693 2.325 - 3TET C56 102 1.859 2.615 2.286 - 3TET C57 103 1.910 2.415 2.594 - 3TET C58 104 1.965 2.461 2.715 - 3TET C59 105 2.029 2.372 2.797 - 3TET C60 106 2.032 2.236 2.771 - 3TET C61 107 1.972 2.187 2.653 - 3TET C62 108 1.917 2.282 2.560 - 3TET C63 109 1.974 2.044 2.619 - 3TET N3 110 2.083 2.021 2.519 - 3TET C64 111 1.842 1.995 2.561 - 3TET C65 112 2.171 2.460 2.404 - 3TET C66 113 2.290 2.413 2.351 - 3TET H39 114 2.166 2.306 2.053 - 3TET H40 115 1.968 2.402 2.148 - 3TET H41 116 1.699 2.569 2.632 - 3TET H42 117 1.539 2.900 2.363 - 3TET H43 118 1.404 2.847 2.465 - 3TET H44 119 1.448 2.738 2.342 - 3TET H45 120 1.716 2.763 2.248 - 3TET H46 121 1.890 2.617 2.183 - 3TET H47 122 1.967 2.567 2.740 - 3TET H48 123 2.081 2.393 2.889 - 3TET H49 124 2.087 2.172 2.839 - 3TET H50 125 1.892 2.248 2.459 - 3TET H51 126 1.995 1.988 2.711 - 3TET H52 127 2.076 2.060 2.425 - 3TET H53 128 1.836 1.887 2.546 - 3TET H54 129 1.819 2.036 2.462 - 3TET H55 130 1.766 2.024 2.634 - 3TET H56 131 2.185 2.494 2.506 - 3TET H57 132 2.372 2.408 2.422 - 4TET C67 133 2.209 1.962 2.545 - 4TET O7 134 2.228 1.914 2.659 - 4TET C68 135 2.308 1.948 2.442 - 4TET C69 136 2.284 1.996 2.312 - 4TET C70 137 2.364 1.956 2.204 - 4TET C71 138 2.468 1.863 2.223 - 4TET C72 139 2.545 1.797 2.112 - 4TET C73 140 2.686 1.778 2.114 - 4TET C74 141 2.748 1.718 2.007 - 4TET C75 142 2.673 1.668 1.899 - 4TET O8 143 2.726 1.618 1.783 - 4TET C76 144 2.868 1.601 1.785 - 4TET C77 145 2.532 1.678 1.898 - 4TET C78 146 2.474 1.744 2.001 - 4TET C79 147 2.773 1.836 2.222 - 4TET C80 148 2.866 1.756 2.279 - 4TET C81 149 2.963 1.805 2.372 - 4TET C82 150 2.955 1.937 2.406 - 4TET C83 151 2.856 2.027 2.353 - 4TET C84 152 2.763 1.976 2.263 - 4TET C85 153 2.852 2.166 2.391 - 4TET N4 154 2.724 2.210 2.440 - 4TET C86 155 2.892 2.248 2.269 - 4TET C87 156 2.494 1.818 2.350 - 4TET C88 157 2.414 1.862 2.459 - 4TET H58 158 2.198 2.056 2.283 - 4TET H59 159 2.344 1.995 2.105 - 4TET H60 160 2.857 1.718 2.013 - 4TET H61 161 2.903 1.537 1.867 - 4TET H62 162 2.919 1.697 1.790 - 4TET H63 163 2.901 1.555 1.691 - 4TET H64 164 2.470 1.643 1.817 - 4TET H65 165 2.366 1.754 1.991 - 4TET H66 166 2.864 1.649 2.263 - 4TET H67 167 3.033 1.741 2.422 - 4TET H68 168 3.022 1.980 2.480 - 4TET H69 169 2.685 2.032 2.213 - 4TET H70 170 2.932 2.191 2.463 - 4TET H71 171 2.643 2.219 2.380 - 4TET H72 172 2.992 2.228 2.226 - 4TET H73 173 2.894 2.355 2.297 - 4TET H74 174 2.828 2.232 2.182 - 4TET H75 175 2.577 1.752 2.372 - 4TET H76 176 2.447 1.825 2.556 - 5CAP C89 177 1.792 1.991 1.354 - 5CAP O9 178 1.688 1.997 1.453 - 5CAP H77 179 1.814 2.086 1.304 - 5CAP H78 180 1.764 1.915 1.282 - 5CAP H79 181 1.883 1.963 1.407 - 6CAP C90 182 2.599 2.399 2.796 - 6CAP C91 183 2.519 2.287 2.727 - 6CAP C92 184 2.377 2.347 2.702 - 6CAP C93 185 2.508 2.165 2.819 - 6CAP O10 186 2.571 2.258 2.592 - 6CAP C94 187 2.692 2.207 2.573 - 6CAP O11 188 2.773 2.176 2.659 - 6CAP H80 189 2.578 2.404 2.903 - 6CAP H81 190 2.575 2.497 2.754 - 6CAP H82 191 2.705 2.380 2.783 - 6CAP H83 192 2.317 2.279 2.642 - 6CAP H84 193 2.379 2.442 2.645 - 6CAP H85 194 2.329 2.363 2.800 - 6CAP H86 195 2.490 2.187 2.925 - 6CAP H87 196 2.428 2.100 2.782 - 6CAP H88 197 2.601 2.107 2.815 - 4.31347 4.31347 4.31347 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76200.0 - 197 - 1TET C1 1 1.707 2.109 1.569 - 1TET O1 2 1.774 2.207 1.534 - 1TET C2 3 1.593 2.136 1.659 - 1TET C3 4 1.500 2.038 1.686 - 1TET C4 5 1.383 2.062 1.758 - 1TET C5 6 1.362 2.188 1.815 - 1TET C6 7 1.245 2.216 1.903 - 1TET C7 8 1.252 2.265 2.032 - 1TET C8 9 1.135 2.309 2.091 - 1TET C9 10 1.009 2.301 2.034 - 1TET O2 11 0.907 2.355 2.107 - 1TET C10 12 0.772 2.331 2.058 - 1TET C11 13 0.997 2.249 1.905 - 1TET C12 14 1.118 2.204 1.837 - 1TET C13 15 1.383 2.281 2.105 - 1TET C14 16 1.407 2.404 2.171 - 1TET C15 17 1.517 2.422 2.247 - 1TET C16 18 1.612 2.321 2.258 - 1TET C17 19 1.593 2.197 2.197 - 1TET C18 20 1.476 2.176 2.117 - 1TET C19 21 1.703 2.097 2.214 - 1TET N1 22 1.777 2.102 2.087 - 1TET C20 23 1.657 1.957 2.241 - 1TET C21 24 1.455 2.292 1.794 - 1TET C22 25 1.573 2.262 1.714 - 1TET H1 26 1.514 1.941 1.642 - 1TET H2 27 1.314 1.978 1.770 - 1TET H3 28 1.138 2.336 2.195 - 1TET H4 29 0.758 2.402 1.976 - 1TET H5 30 0.694 2.347 2.133 - 1TET H6 31 0.769 2.227 2.023 - 1TET H7 32 0.904 2.239 1.848 - 1TET H8 33 1.101 2.167 1.737 - 1TET H9 34 1.336 2.485 2.153 - 1TET H10 35 1.510 2.513 2.306 - 1TET H11 36 1.690 2.350 2.327 - 1TET H12 37 1.456 2.083 2.065 - 1TET H13 38 1.771 2.139 2.291 - 1TET H14 39 1.726 2.130 2.003 - 1TET H15 40 1.615 1.954 2.342 - 1TET H16 41 1.747 1.895 2.248 - 1TET H17 42 1.588 1.914 2.169 - 1TET H18 43 1.444 2.392 1.833 - 1TET H19 44 1.639 2.347 1.709 - 2TET C23 45 1.913 2.089 2.077 - 2TET O3 46 1.973 2.058 2.183 - 2TET C24 47 1.982 2.107 1.952 - 2TET C25 48 1.963 2.224 1.874 - 2TET C26 49 2.031 2.240 1.754 - 2TET C27 50 2.120 2.148 1.701 - 2TET C28 51 2.182 2.179 1.569 - 2TET C29 52 2.314 2.146 1.538 - 2TET C30 53 2.359 2.159 1.405 - 2TET C31 54 2.281 2.219 1.306 - 2TET O4 55 2.344 2.221 1.181 - 2TET C32 56 2.268 2.256 1.067 - 2TET C33 57 2.147 2.240 1.335 - 2TET C34 58 2.100 2.224 1.467 - 2TET C35 59 2.411 2.105 1.637 - 2TET C36 60 2.475 1.985 1.623 - 2TET C37 61 2.570 1.948 1.715 - 2TET C38 62 2.605 2.034 1.816 - 2TET C39 63 2.532 2.156 1.839 - 2TET C40 64 2.436 2.189 1.749 - 2TET C41 65 2.568 2.234 1.959 - 2TET N2 66 2.442 2.256 2.025 - 2TET C42 67 2.638 2.364 1.907 - 2TET C43 68 2.148 2.034 1.779 - 2TET C44 69 2.080 2.015 1.906 - 2TET H20 70 1.897 2.301 1.910 - 2TET H21 71 2.014 2.331 1.697 - 2TET H22 72 2.464 2.137 1.389 - 2TET H23 73 2.219 2.352 1.088 - 2TET H24 74 2.203 2.176 1.032 - 2TET H25 75 2.340 2.277 0.988 - 2TET H26 76 2.074 2.258 1.256 - 2TET H27 77 1.997 2.243 1.491 - 2TET H28 78 2.445 1.923 1.540 - 2TET H29 79 2.618 1.850 1.709 - 2TET H30 80 2.680 1.999 1.886 - 2TET H31 81 2.385 2.285 1.753 - 2TET H32 82 2.633 2.180 2.028 - 2TET H33 83 2.367 2.278 1.959 - 2TET H34 84 2.656 2.429 1.994 - 2TET H35 85 2.575 2.420 1.838 - 2TET H36 86 2.735 2.329 1.871 - 2TET H37 87 2.217 1.957 1.745 - 2TET H38 88 2.097 1.927 1.968 - 3TET C45 89 2.434 2.272 2.162 - 3TET O5 90 2.534 2.260 2.235 - 3TET C46 91 2.307 2.327 2.214 - 3TET C47 92 2.190 2.330 2.139 - 3TET C48 93 2.072 2.387 2.185 - 3TET C49 94 2.071 2.453 2.309 - 3TET C50 95 1.945 2.524 2.351 - 3TET C51 96 1.874 2.497 2.465 - 3TET C52 97 1.753 2.563 2.486 - 3TET C53 98 1.703 2.658 2.405 - 3TET O6 99 1.583 2.714 2.450 - 3TET C54 100 1.553 2.843 2.415 - 3TET C55 101 1.776 2.689 2.289 - 3TET C56 102 1.892 2.621 2.264 - 3TET C57 103 1.927 2.401 2.571 - 3TET C58 104 1.931 2.449 2.703 - 3TET C59 105 1.966 2.358 2.809 - 3TET C60 106 1.984 2.226 2.785 - 3TET C61 107 1.971 2.178 2.655 - 3TET C62 108 1.952 2.266 2.546 - 3TET C63 109 1.986 2.028 2.625 - 3TET N3 110 2.099 2.008 2.532 - 3TET C64 111 1.861 1.982 2.562 - 3TET C65 112 2.185 2.453 2.390 - 3TET C66 113 2.305 2.387 2.343 - 3TET H39 114 2.183 2.281 2.042 - 3TET H40 115 1.987 2.390 2.117 - 3TET H41 116 1.700 2.541 2.579 - 3TET H42 117 1.633 2.910 2.447 - 3TET H43 118 1.461 2.868 2.470 - 3TET H44 119 1.531 2.862 2.310 - 3TET H45 120 1.730 2.755 2.217 - 3TET H46 121 1.947 2.646 2.174 - 3TET H47 122 1.910 2.551 2.731 - 3TET H48 123 1.964 2.387 2.914 - 3TET H49 124 2.007 2.161 2.868 - 3TET H50 125 1.942 2.214 2.451 - 3TET H51 126 2.002 1.973 2.719 - 3TET H52 127 2.077 2.000 2.432 - 3TET H53 128 1.858 1.873 2.578 - 3TET H54 129 1.867 1.998 2.455 - 3TET H55 130 1.771 2.021 2.610 - 3TET H56 131 2.178 2.500 2.487 - 3TET H57 132 2.395 2.377 2.402 - 4TET C67 133 2.224 1.972 2.570 - 4TET O7 134 2.246 1.938 2.691 - 4TET C68 135 2.325 1.942 2.464 - 4TET C69 136 2.303 1.996 2.332 - 4TET C70 137 2.381 1.952 2.229 - 4TET C71 138 2.483 1.858 2.244 - 4TET C72 139 2.551 1.799 2.128 - 4TET C73 140 2.693 1.796 2.111 - 4TET C74 141 2.756 1.725 1.999 - 4TET C75 142 2.673 1.659 1.910 - 4TET O8 143 2.714 1.583 1.801 - 4TET C76 144 2.850 1.558 1.764 - 4TET C77 145 2.533 1.672 1.923 - 4TET C78 146 2.476 1.744 2.029 - 4TET C79 147 2.787 1.849 2.213 - 4TET C80 148 2.885 1.769 2.266 - 4TET C81 149 2.981 1.822 2.356 - 4TET C82 150 2.966 1.949 2.407 - 4TET C83 151 2.862 2.033 2.356 - 4TET C84 152 2.767 1.975 2.264 - 4TET C85 153 2.853 2.177 2.397 - 4TET N4 154 2.720 2.213 2.442 - 4TET C86 155 2.892 2.272 2.275 - 4TET C87 156 2.501 1.805 2.376 - 4TET C88 157 2.433 1.855 2.479 - 4TET H58 158 2.222 2.067 2.319 - 4TET H59 159 2.348 1.993 2.135 - 4TET H60 160 2.864 1.725 1.996 - 4TET H61 161 2.906 1.652 1.767 - 4TET H62 162 2.860 1.519 1.663 - 4TET H63 163 2.898 1.485 1.829 - 4TET H64 164 2.466 1.626 1.851 - 4TET H65 165 2.367 1.744 2.042 - 4TET H66 166 2.901 1.665 2.240 - 4TET H67 167 3.063 1.756 2.382 - 4TET H68 168 3.028 1.986 2.488 - 4TET H69 169 2.683 2.038 2.238 - 4TET H70 170 2.934 2.190 2.472 - 4TET H71 171 2.648 2.239 2.375 - 4TET H72 172 2.808 2.283 2.207 - 4TET H73 173 2.971 2.234 2.210 - 4TET H74 174 2.931 2.369 2.308 - 4TET H75 175 2.577 1.729 2.386 - 4TET H76 176 2.449 1.824 2.582 - 5CAP C89 177 1.832 1.959 1.435 - 5CAP O9 178 1.731 1.984 1.537 - 5CAP H77 179 1.840 2.036 1.358 - 5CAP H78 180 1.809 1.864 1.385 - 5CAP H79 181 1.925 1.955 1.492 - 6CAP C90 182 2.605 2.395 2.799 - 6CAP C91 183 2.508 2.299 2.725 - 6CAP C92 184 2.376 2.376 2.711 - 6CAP C93 185 2.492 2.178 2.822 - 6CAP O10 186 2.560 2.254 2.596 - 6CAP C94 187 2.690 2.223 2.577 - 6CAP O11 188 2.778 2.191 2.658 - 6CAP H80 189 2.631 2.479 2.734 - 6CAP H81 190 2.689 2.334 2.833 - 6CAP H82 191 2.565 2.431 2.894 - 6CAP H83 192 2.394 2.474 2.665 - 6CAP H84 193 2.324 2.392 2.805 - 6CAP H85 194 2.313 2.319 2.642 - 6CAP H86 195 2.591 2.141 2.852 - 6CAP H87 196 2.437 2.202 2.912 - 6CAP H88 197 2.437 2.098 2.771 - 4.32238 4.32238 4.32238 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 77800.0 - 197 - 1TET C1 1 1.781 2.393 1.582 - 1TET O1 2 1.857 2.475 1.631 - 1TET C2 3 1.663 2.361 1.670 - 1TET C3 4 1.568 2.274 1.617 - 1TET C4 5 1.457 2.240 1.691 - 1TET C5 6 1.429 2.306 1.809 - 1TET C6 7 1.301 2.271 1.876 - 1TET C7 8 1.281 2.273 2.018 - 1TET C8 9 1.150 2.251 2.069 - 1TET C9 10 1.049 2.213 1.987 - 1TET O2 11 0.921 2.180 2.027 - 1TET C10 12 0.887 2.207 2.162 - 1TET C11 13 1.068 2.198 1.847 - 1TET C12 14 1.188 2.239 1.789 - 1TET C13 15 1.386 2.292 2.120 - 1TET C14 16 1.372 2.380 2.229 - 1TET C15 17 1.474 2.390 2.320 - 1TET C16 18 1.586 2.312 2.314 - 1TET C17 19 1.593 2.212 2.217 - 1TET C18 20 1.503 2.213 2.113 - 1TET C19 21 1.710 2.114 2.215 - 1TET N1 22 1.776 2.119 2.081 - 1TET C20 23 1.665 1.968 2.253 - 1TET C21 24 1.518 2.400 1.856 - 1TET C22 25 1.638 2.420 1.796 - 1TET H1 26 1.576 2.223 1.521 - 1TET H2 27 1.400 2.154 1.659 - 1TET H3 28 1.144 2.242 2.176 - 1TET H4 29 0.906 2.313 2.184 - 1TET H5 30 0.945 2.142 2.229 - 1TET H6 31 0.780 2.188 2.169 - 1TET H7 32 0.988 2.164 1.782 - 1TET H8 33 1.201 2.240 1.682 - 1TET H9 34 1.285 2.441 2.246 - 1TET H10 35 1.467 2.462 2.401 - 1TET H11 36 1.666 2.323 2.386 - 1TET H12 37 1.510 2.141 2.030 - 1TET H13 38 1.779 2.146 2.294 - 1TET H14 39 1.725 2.156 2.002 - 1TET H15 40 1.623 1.917 2.165 - 1TET H16 41 1.590 1.975 2.332 - 1TET H17 42 1.747 1.908 2.293 - 1TET H18 43 1.501 2.462 1.944 - 1TET H19 44 1.713 2.488 1.834 - 2TET C23 45 1.906 2.075 2.070 - 2TET O3 46 1.965 2.034 2.169 - 2TET C24 47 1.964 2.058 1.935 - 2TET C25 48 1.915 2.138 1.835 - 2TET C26 49 1.982 2.132 1.708 - 2TET C27 50 2.088 2.042 1.685 - 2TET C28 51 2.153 2.044 1.550 - 2TET C29 52 2.292 2.041 1.523 - 2TET C30 53 2.339 2.072 1.395 - 2TET C31 54 2.254 2.094 1.284 - 2TET O4 55 2.295 2.109 1.150 - 2TET C32 56 2.440 2.150 1.131 - 2TET C33 57 2.120 2.092 1.311 - 2TET C34 58 2.067 2.063 1.442 - 2TET C35 59 2.388 2.005 1.624 - 2TET C36 60 2.472 1.897 1.613 - 2TET C37 61 2.563 1.873 1.719 - 2TET C38 62 2.570 1.956 1.831 - 2TET C39 63 2.493 2.073 1.835 - 2TET C40 64 2.405 2.096 1.735 - 2TET C41 65 2.516 2.178 1.948 - 2TET N2 66 2.388 2.221 2.009 - 2TET C42 67 2.587 2.299 1.886 - 2TET C43 68 2.130 1.958 1.786 - 2TET C44 69 2.072 1.969 1.914 - 2TET H20 70 1.834 2.209 1.845 - 2TET H21 71 1.946 2.194 1.627 - 2TET H22 72 2.446 2.065 1.384 - 2TET H23 73 2.464 2.148 1.024 - 2TET H24 74 2.508 2.088 1.190 - 2TET H25 75 2.456 2.254 1.163 - 2TET H26 76 2.050 2.108 1.228 - 2TET H27 77 1.961 2.056 1.461 - 2TET H28 78 2.482 1.841 1.522 - 2TET H29 79 2.630 1.788 1.711 - 2TET H30 80 2.642 1.940 1.910 - 2TET H31 81 2.336 2.180 1.726 - 2TET H32 82 2.581 2.127 2.021 - 2TET H33 83 2.307 2.213 1.948 - 2TET H34 84 2.667 2.275 1.815 - 2TET H35 85 2.629 2.361 1.966 - 2TET H36 86 2.516 2.354 1.824 - 2TET H37 87 2.202 1.878 1.770 - 2TET H38 88 2.103 1.905 1.996 - 3TET C45 89 2.385 2.272 2.140 - 3TET O5 90 2.492 2.270 2.197 - 3TET C46 91 2.267 2.331 2.198 - 3TET C47 92 2.141 2.323 2.128 - 3TET C48 93 2.028 2.390 2.174 - 3TET C49 94 2.030 2.457 2.299 - 3TET C50 95 1.908 2.527 2.353 - 3TET C51 96 1.856 2.509 2.485 - 3TET C52 97 1.741 2.582 2.526 - 3TET C53 98 1.675 2.664 2.437 - 3TET O6 99 1.571 2.745 2.469 - 3TET C54 100 1.562 2.788 2.607 - 3TET C55 101 1.723 2.681 2.307 - 3TET C56 102 1.838 2.611 2.265 - 3TET C57 103 1.915 2.414 2.582 - 3TET C58 104 1.946 2.461 2.710 - 3TET C59 105 1.989 2.377 2.806 - 3TET C60 106 1.996 2.240 2.782 - 3TET C61 107 1.964 2.185 2.660 - 3TET C62 108 1.919 2.275 2.556 - 3TET C63 109 1.997 2.040 2.628 - 3TET N3 110 2.107 2.047 2.532 - 3TET C64 111 1.880 1.966 2.562 - 3TET C65 112 2.153 2.452 2.368 - 3TET C66 113 2.272 2.398 2.323 - 3TET H39 114 2.134 2.272 2.032 - 3TET H40 115 1.935 2.380 2.117 - 3TET H41 116 1.702 2.555 2.624 - 3TET H42 117 1.541 2.698 2.667 - 3TET H43 118 1.487 2.866 2.621 - 3TET H44 119 1.657 2.833 2.636 - 3TET H45 120 1.674 2.750 2.239 - 3TET H46 121 1.866 2.630 2.162 - 3TET H47 122 1.937 2.568 2.727 - 3TET H48 123 2.023 2.409 2.903 - 3TET H49 124 2.035 2.182 2.867 - 3TET H50 125 1.898 2.240 2.457 - 3TET H51 126 2.019 1.991 2.724 - 3TET H52 127 2.094 2.099 2.445 - 3TET H53 128 1.821 2.025 2.491 - 3TET H54 129 1.807 1.936 2.638 - 3TET H55 130 1.920 1.877 2.512 - 3TET H56 131 2.158 2.498 2.466 - 3TET H57 132 2.366 2.407 2.377 - 4TET C67 133 2.234 1.999 2.563 - 4TET O7 134 2.257 1.953 2.676 - 4TET C68 135 2.327 1.961 2.449 - 4TET C69 136 2.288 1.974 2.312 - 4TET C70 137 2.362 1.913 2.206 - 4TET C71 138 2.479 1.848 2.237 - 4TET C72 139 2.553 1.777 2.135 - 4TET C73 140 2.692 1.774 2.113 - 4TET C74 141 2.745 1.697 2.007 - 4TET C75 142 2.670 1.607 1.932 - 4TET O8 143 2.719 1.513 1.847 - 4TET C76 144 2.858 1.519 1.800 - 4TET C77 145 2.534 1.599 1.968 - 4TET C78 146 2.478 1.680 2.068 - 4TET C79 147 2.784 1.866 2.192 - 4TET C80 148 2.905 1.802 2.236 - 4TET C81 149 2.989 1.866 2.325 - 4TET C82 150 2.958 1.998 2.363 - 4TET C83 151 2.847 2.066 2.314 - 4TET C84 152 2.758 1.996 2.227 - 4TET C85 153 2.815 2.208 2.354 - 4TET N4 154 2.675 2.227 2.397 - 4TET C86 155 2.840 2.308 2.235 - 4TET C87 156 2.521 1.835 2.371 - 4TET C88 157 2.447 1.896 2.475 - 4TET H58 158 2.193 2.018 2.282 - 4TET H59 159 2.324 1.916 2.104 - 4TET H60 160 2.853 1.699 1.994 - 4TET H61 161 2.893 1.622 1.819 - 4TET H62 162 2.867 1.476 1.701 - 4TET H63 163 2.922 1.455 1.863 - 4TET H64 164 2.464 1.536 1.916 - 4TET H65 165 2.373 1.673 2.092 - 4TET H66 166 2.927 1.699 2.210 - 4TET H67 167 3.077 1.817 2.365 - 4TET H68 168 3.028 2.046 2.432 - 4TET H69 169 2.663 2.041 2.199 - 4TET H70 170 2.882 2.238 2.435 - 4TET H71 171 2.596 2.221 2.332 - 4TET H72 172 2.759 2.296 2.163 - 4TET H73 173 2.935 2.297 2.182 - 4TET H74 174 2.832 2.408 2.278 - 4TET H75 175 2.614 1.782 2.391 - 4TET H76 176 2.483 1.883 2.577 - 5CAP C89 177 1.890 2.390 1.375 - 5CAP O9 178 1.798 2.327 1.461 - 5CAP H77 179 1.884 2.499 1.383 - 5CAP H78 180 1.875 2.362 1.271 - 5CAP H79 181 1.987 2.350 1.408 - 6CAP C90 182 2.556 2.419 2.762 - 6CAP C91 183 2.466 2.311 2.690 - 6CAP C92 184 2.330 2.371 2.680 - 6CAP C93 185 2.458 2.186 2.772 - 6CAP O10 186 2.509 2.283 2.552 - 6CAP C94 187 2.640 2.245 2.529 - 6CAP O11 188 2.720 2.212 2.614 - 6CAP H80 189 2.647 2.375 2.805 - 6CAP H81 190 2.509 2.468 2.848 - 6CAP H82 191 2.579 2.498 2.690 - 6CAP H83 192 2.338 2.466 2.627 - 6CAP H84 193 2.278 2.399 2.772 - 6CAP H85 194 2.271 2.304 2.617 - 6CAP H86 195 2.351 2.176 2.789 - 6CAP H87 196 2.502 2.095 2.730 - 6CAP H88 197 2.499 2.207 2.871 - 4.32757 4.32757 4.32757 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78000.0 - 197 - 1TET C1 1 1.702 2.267 1.515 - 1TET O1 2 1.784 2.358 1.529 - 1TET C2 3 1.594 2.262 1.611 - 1TET C3 4 1.505 2.150 1.614 - 1TET C4 5 1.403 2.140 1.709 - 1TET C5 6 1.385 2.240 1.806 - 1TET C6 7 1.263 2.242 1.893 - 1TET C7 8 1.273 2.264 2.031 - 1TET C8 9 1.157 2.254 2.112 - 1TET C9 10 1.034 2.211 2.060 - 1TET O2 11 0.925 2.216 2.142 - 1TET C10 12 0.796 2.213 2.078 - 1TET C11 13 1.025 2.175 1.919 - 1TET C12 14 1.140 2.195 1.839 - 1TET C13 15 1.394 2.298 2.099 - 1TET C14 16 1.417 2.427 2.138 - 1TET C15 17 1.529 2.463 2.211 - 1TET C16 18 1.626 2.359 2.238 - 1TET C17 19 1.603 2.227 2.203 - 1TET C18 20 1.488 2.197 2.131 - 1TET C19 21 1.713 2.124 2.229 - 1TET N1 22 1.792 2.123 2.112 - 1TET C20 23 1.666 1.981 2.246 - 1TET C21 24 1.471 2.348 1.801 - 1TET C22 25 1.573 2.360 1.710 - 1TET H1 26 1.515 2.072 1.539 - 1TET H2 27 1.329 2.061 1.695 - 1TET H3 28 1.160 2.279 2.217 - 1TET H4 29 0.717 2.235 2.152 - 1TET H5 30 0.774 2.116 2.033 - 1TET H6 31 0.800 2.291 2.003 - 1TET H7 32 0.934 2.141 1.869 - 1TET H8 33 1.131 2.165 1.736 - 1TET H9 34 1.353 2.507 2.103 - 1TET H10 35 1.543 2.565 2.247 - 1TET H11 36 1.718 2.380 2.292 - 1TET H12 37 1.464 2.097 2.093 - 1TET H13 38 1.770 2.159 2.315 - 1TET H14 39 1.757 2.183 2.038 - 1TET H15 40 1.614 1.945 2.157 - 1TET H16 41 1.594 1.977 2.328 - 1TET H17 42 1.745 1.908 2.263 - 1TET H18 43 1.445 2.432 1.865 - 1TET H19 44 1.634 2.449 1.722 - 2TET C23 45 1.926 2.089 2.105 - 2TET O3 46 1.976 2.044 2.211 - 2TET C24 47 2.000 2.099 1.976 - 2TET C25 48 1.953 2.185 1.877 - 2TET C26 49 2.009 2.185 1.748 - 2TET C27 50 2.116 2.097 1.716 - 2TET C28 51 2.164 2.085 1.578 - 2TET C29 52 2.304 2.087 1.536 - 2TET C30 53 2.339 2.094 1.399 - 2TET C31 54 2.236 2.101 1.298 - 2TET O4 55 2.262 2.076 1.168 - 2TET C32 56 2.394 2.078 1.124 - 2TET C33 57 2.098 2.097 1.339 - 2TET C34 58 2.065 2.085 1.477 - 2TET C35 59 2.415 2.088 1.628 - 2TET C36 60 2.512 1.985 1.607 - 2TET C37 61 2.617 1.973 1.694 - 2TET C38 62 2.628 2.057 1.809 - 2TET C39 63 2.539 2.161 1.829 - 2TET C40 64 2.432 2.178 1.744 - 2TET C41 65 2.547 2.253 1.947 - 2TET N2 66 2.418 2.261 2.019 - 2TET C42 67 2.589 2.395 1.900 - 2TET C43 68 2.165 2.010 1.818 - 2TET C44 69 2.109 2.009 1.947 - 2TET H20 70 1.866 2.247 1.894 - 2TET H21 71 1.975 2.258 1.675 - 2TET H22 72 2.446 2.096 1.382 - 2TET H23 73 2.438 2.176 1.141 - 2TET H24 74 2.407 2.063 1.016 - 2TET H25 75 2.458 2.008 1.179 - 2TET H26 76 2.022 2.092 1.261 - 2TET H27 77 1.962 2.070 1.505 - 2TET H28 78 2.507 1.914 1.525 - 2TET H29 79 2.684 1.890 1.676 - 2TET H30 80 2.717 2.043 1.869 - 2TET H31 81 2.357 2.257 1.749 - 2TET H32 82 2.625 2.211 2.011 - 2TET H33 83 2.336 2.271 1.959 - 2TET H34 84 2.680 2.387 1.842 - 2TET H35 85 2.610 2.455 1.990 - 2TET H36 86 2.519 2.445 1.831 - 2TET H37 87 2.246 1.946 1.785 - 2TET H38 88 2.153 1.934 2.013 - 3TET C45 89 2.412 2.289 2.156 - 3TET O5 90 2.503 2.251 2.230 - 3TET C46 91 2.289 2.350 2.206 - 3TET C47 92 2.167 2.364 2.128 - 3TET C48 93 2.056 2.420 2.183 - 3TET C49 94 2.054 2.460 2.318 - 3TET C50 95 1.934 2.532 2.376 - 3TET C51 96 1.884 2.514 2.514 - 3TET C52 97 1.774 2.590 2.557 - 3TET C53 98 1.711 2.682 2.477 - 3TET O6 99 1.603 2.750 2.528 - 3TET C54 100 1.576 2.885 2.480 - 3TET C55 101 1.755 2.705 2.345 - 3TET C56 102 1.872 2.630 2.303 - 3TET C57 103 1.935 2.411 2.607 - 3TET C58 104 1.967 2.442 2.738 - 3TET C59 105 2.020 2.348 2.824 - 3TET C60 106 2.038 2.216 2.785 - 3TET C61 107 1.999 2.180 2.652 - 3TET C62 108 1.950 2.279 2.566 - 3TET C63 109 1.998 2.038 2.607 - 3TET N3 110 2.094 2.003 2.500 - 3TET C64 111 1.856 1.994 2.576 - 3TET C65 112 2.166 2.440 2.394 - 3TET C66 113 2.284 2.385 2.340 - 3TET H39 114 2.169 2.334 2.024 - 3TET H40 115 1.964 2.423 2.128 - 3TET H41 116 1.731 2.572 2.655 - 3TET H42 117 1.481 2.924 2.516 - 3TET H43 118 1.571 2.900 2.372 - 3TET H44 119 1.663 2.948 2.505 - 3TET H45 120 1.704 2.774 2.279 - 3TET H46 121 1.916 2.663 2.209 - 3TET H47 122 1.941 2.542 2.773 - 3TET H48 123 2.040 2.379 2.926 - 3TET H49 124 2.069 2.134 2.850 - 3TET H50 125 1.914 2.255 2.467 - 3TET H51 126 2.023 1.973 2.692 - 3TET H52 127 2.065 2.013 2.402 - 3TET H53 128 1.849 1.885 2.574 - 3TET H54 129 1.826 2.030 2.477 - 3TET H55 130 1.788 2.035 2.651 - 3TET H56 131 2.172 2.470 2.499 - 3TET H57 132 2.371 2.375 2.407 - 4TET C67 133 2.222 1.946 2.523 - 4TET O7 134 2.248 1.910 2.640 - 4TET C68 135 2.308 1.914 2.407 - 4TET C69 136 2.302 1.979 2.279 - 4TET C70 137 2.393 1.942 2.179 - 4TET C71 138 2.499 1.852 2.197 - 4TET C72 139 2.588 1.806 2.087 - 4TET C73 140 2.729 1.812 2.088 - 4TET C74 141 2.800 1.747 1.987 - 4TET C75 142 2.737 1.680 1.886 - 4TET O8 143 2.811 1.605 1.797 - 4TET C76 144 2.760 1.481 1.748 - 4TET C77 145 2.593 1.675 1.882 - 4TET C78 146 2.520 1.743 1.986 - 4TET C79 147 2.806 1.866 2.204 - 4TET C80 148 2.896 1.784 2.276 - 4TET C81 149 2.960 1.831 2.392 - 4TET C82 150 2.937 1.963 2.430 - 4TET C83 151 2.842 2.045 2.369 - 4TET C84 152 2.780 2.000 2.251 - 4TET C85 153 2.823 2.184 2.426 - 4TET N4 154 2.689 2.203 2.467 - 4TET C86 155 2.865 2.283 2.321 - 4TET C87 156 2.511 1.801 2.328 - 4TET C88 157 2.419 1.830 2.430 - 4TET H58 158 2.236 2.061 2.254 - 4TET H59 159 2.386 2.004 2.091 - 4TET H60 160 2.907 1.760 1.974 - 4TET H61 161 2.759 1.403 1.826 - 4TET H62 162 2.824 1.442 1.668 - 4TET H63 163 2.662 1.490 1.700 - 4TET H64 164 2.538 1.625 1.803 - 4TET H65 165 2.412 1.743 1.985 - 4TET H66 166 2.914 1.685 2.237 - 4TET H67 167 3.032 1.764 2.438 - 4TET H68 168 2.987 2.004 2.518 - 4TET H69 169 2.706 2.058 2.196 - 4TET H70 170 2.889 2.203 2.510 - 4TET H71 171 2.617 2.233 2.401 - 4TET H72 172 2.850 2.386 2.357 - 4TET H73 173 2.807 2.274 2.229 - 4TET H74 174 2.970 2.278 2.289 - 4TET H75 175 2.595 1.735 2.348 - 4TET H76 176 2.429 1.793 2.531 - 5CAP C89 177 1.765 2.202 1.291 - 5CAP O9 178 1.702 2.170 1.417 - 5CAP H77 179 1.703 2.265 1.227 - 5CAP H78 180 1.800 2.117 1.233 - 5CAP H79 181 1.858 2.257 1.304 - 6CAP C90 182 2.568 2.377 2.839 - 6CAP C91 183 2.479 2.284 2.756 - 6CAP C92 184 2.343 2.342 2.731 - 6CAP C93 185 2.453 2.156 2.834 - 6CAP O10 186 2.532 2.259 2.622 - 6CAP C94 187 2.649 2.199 2.603 - 6CAP O11 188 2.729 2.161 2.686 - 6CAP H80 189 2.661 2.322 2.857 - 6CAP H81 190 2.520 2.401 2.934 - 6CAP H82 191 2.598 2.469 2.787 - 6CAP H83 192 2.354 2.430 2.669 - 6CAP H84 193 2.300 2.363 2.829 - 6CAP H85 194 2.280 2.266 2.682 - 6CAP H86 195 2.402 2.175 2.929 - 6CAP H87 196 2.391 2.089 2.772 - 6CAP H88 197 2.544 2.099 2.846 - 4.32075 4.32075 4.32075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78600.0 - 197 - 1TET C1 1 1.649 2.109 1.524 - 1TET O1 2 1.748 2.182 1.508 - 1TET C2 3 1.548 2.146 1.634 - 1TET C3 4 1.438 2.061 1.659 - 1TET C4 5 1.343 2.102 1.748 - 1TET C5 6 1.348 2.226 1.813 - 1TET C6 7 1.234 2.265 1.890 - 1TET C7 8 1.245 2.334 2.015 - 1TET C8 9 1.129 2.383 2.082 - 1TET C9 10 1.001 2.364 2.027 - 1TET O2 11 0.887 2.412 2.091 - 1TET C10 12 0.750 2.367 2.060 - 1TET C11 13 0.996 2.300 1.905 - 1TET C12 14 1.104 2.252 1.832 - 1TET C13 15 1.380 2.351 2.085 - 1TET C14 16 1.399 2.473 2.159 - 1TET C15 17 1.518 2.492 2.228 - 1TET C16 18 1.618 2.387 2.230 - 1TET C17 19 1.596 2.264 2.164 - 1TET C18 20 1.474 2.247 2.095 - 1TET C19 21 1.695 2.153 2.189 - 1TET N1 22 1.790 2.156 2.082 - 1TET C20 23 1.639 2.012 2.205 - 1TET C21 24 1.450 2.310 1.790 - 1TET C22 25 1.551 2.273 1.698 - 1TET H1 26 1.421 1.969 1.602 - 1TET H2 27 1.259 2.036 1.769 - 1TET H3 28 1.136 2.429 2.180 - 1TET H4 29 0.743 2.260 2.041 - 1TET H5 30 0.713 2.417 1.971 - 1TET H6 31 0.681 2.391 2.141 - 1TET H7 32 0.896 2.295 1.862 - 1TET H8 33 1.097 2.198 1.737 - 1TET H9 34 1.328 2.555 2.166 - 1TET H10 35 1.530 2.590 2.271 - 1TET H11 36 1.718 2.403 2.269 - 1TET H12 37 1.450 2.152 2.047 - 1TET H13 38 1.747 2.188 2.279 - 1TET H14 39 1.757 2.171 1.986 - 1TET H15 40 1.587 1.985 2.114 - 1TET H16 41 1.566 2.011 2.287 - 1TET H17 42 1.720 1.943 2.229 - 1TET H18 43 1.453 2.413 1.828 - 1TET H19 44 1.635 2.340 1.684 - 2TET C23 45 1.922 2.112 2.085 - 2TET O3 46 1.970 2.073 2.185 - 2TET C24 47 1.998 2.102 1.960 - 2TET C25 48 1.965 2.186 1.852 - 2TET C26 49 2.022 2.172 1.729 - 2TET C27 50 2.121 2.081 1.705 - 2TET C28 51 2.179 2.088 1.570 - 2TET C29 52 2.317 2.054 1.549 - 2TET C30 53 2.363 2.049 1.412 - 2TET C31 54 2.276 2.075 1.304 - 2TET O4 55 2.328 2.077 1.175 - 2TET C32 56 2.274 2.177 1.084 - 2TET C33 57 2.142 2.106 1.329 - 2TET C34 58 2.096 2.108 1.461 - 2TET C35 59 2.424 2.049 1.657 - 2TET C36 60 2.530 1.956 1.644 - 2TET C37 61 2.635 1.952 1.733 - 2TET C38 62 2.641 2.039 1.837 - 2TET C39 63 2.537 2.131 1.858 - 2TET C40 64 2.430 2.138 1.765 - 2TET C41 65 2.543 2.214 1.977 - 2TET N2 66 2.420 2.239 2.039 - 2TET C42 67 2.602 2.351 1.942 - 2TET C43 68 2.161 1.998 1.809 - 2TET C44 69 2.102 2.013 1.940 - 2TET H20 70 1.897 2.268 1.874 - 2TET H21 71 2.002 2.249 1.656 - 2TET H22 72 2.469 2.033 1.395 - 2TET H23 73 2.288 2.278 1.124 - 2TET H24 74 2.170 2.158 1.057 - 2TET H25 75 2.325 2.185 0.989 - 2TET H26 76 2.061 2.135 1.263 - 2TET H27 77 1.989 2.121 1.472 - 2TET H28 78 2.523 1.882 1.565 - 2TET H29 79 2.709 1.873 1.715 - 2TET H30 80 2.717 2.029 1.914 - 2TET H31 81 2.350 2.209 1.784 - 2TET H32 82 2.614 2.168 2.046 - 2TET H33 83 2.339 2.237 1.976 - 2TET H34 84 2.702 2.326 1.906 - 2TET H35 85 2.609 2.405 2.036 - 2TET H36 86 2.554 2.410 1.863 - 2TET H37 87 2.237 1.921 1.800 - 2TET H38 88 2.139 1.963 2.029 - 3TET C45 89 2.408 2.288 2.173 - 3TET O5 90 2.510 2.294 2.242 - 3TET C46 91 2.287 2.343 2.230 - 3TET C47 92 2.178 2.376 2.144 - 3TET C48 93 2.065 2.437 2.200 - 3TET C49 94 2.052 2.476 2.336 - 3TET C50 95 1.932 2.545 2.389 - 3TET C51 96 1.861 2.512 2.506 - 3TET C52 97 1.754 2.596 2.546 - 3TET C53 98 1.702 2.702 2.463 - 3TET O6 99 1.592 2.773 2.490 - 3TET C54 100 1.541 2.786 2.625 - 3TET C55 101 1.764 2.724 2.344 - 3TET C56 102 1.880 2.649 2.305 - 3TET C57 103 1.910 2.404 2.591 - 3TET C58 104 1.922 2.425 2.726 - 3TET C59 105 1.969 2.327 2.808 - 3TET C60 106 1.991 2.198 2.756 - 3TET C61 107 1.982 2.174 2.621 - 3TET C62 108 1.937 2.280 2.542 - 3TET C63 109 2.012 2.032 2.568 - 3TET N3 110 2.122 2.027 2.477 - 3TET C64 111 1.882 1.987 2.502 - 3TET C65 112 2.167 2.441 2.415 - 3TET C66 113 2.278 2.367 2.370 - 3TET H39 114 2.175 2.349 2.039 - 3TET H40 115 1.985 2.468 2.134 - 3TET H41 116 1.704 2.570 2.638 - 3TET H42 117 1.484 2.879 2.618 - 3TET H43 118 1.621 2.795 2.698 - 3TET H44 119 1.470 2.711 2.659 - 3TET H45 120 1.724 2.802 2.279 - 3TET H46 121 1.920 2.682 2.209 - 3TET H47 122 1.913 2.525 2.763 - 3TET H48 123 1.980 2.356 2.913 - 3TET H49 124 2.018 2.117 2.824 - 3TET H50 125 1.916 2.260 2.438 - 3TET H51 126 2.026 1.967 2.655 - 3TET H52 127 2.092 2.025 2.379 - 3TET H53 128 1.806 1.981 2.580 - 3TET H54 129 1.896 1.887 2.460 - 3TET H55 130 1.854 2.056 2.423 - 3TET H56 131 2.162 2.460 2.522 - 3TET H57 132 2.365 2.336 2.430 - 4TET C67 133 2.241 1.958 2.508 - 4TET O7 134 2.264 1.916 2.622 - 4TET C68 135 2.348 1.930 2.410 - 4TET C69 136 2.335 1.964 2.272 - 4TET C70 137 2.422 1.921 2.174 - 4TET C71 138 2.531 1.842 2.209 - 4TET C72 139 2.614 1.778 2.099 - 4TET C73 140 2.752 1.793 2.100 - 4TET C74 141 2.824 1.724 2.011 - 4TET C75 142 2.774 1.650 1.903 - 4TET O8 143 2.843 1.575 1.815 - 4TET C76 144 2.982 1.585 1.827 - 4TET C77 145 2.630 1.643 1.901 - 4TET C78 146 2.552 1.707 1.999 - 4TET C79 147 2.834 1.870 2.201 - 4TET C80 148 2.939 1.807 2.266 - 4TET C81 149 3.018 1.876 2.359 - 4TET C82 150 2.978 2.002 2.397 - 4TET C83 151 2.863 2.062 2.345 - 4TET C84 152 2.798 1.997 2.241 - 4TET C85 153 2.836 2.205 2.394 - 4TET N4 154 2.701 2.215 2.443 - 4TET C86 155 2.866 2.302 2.281 - 4TET C87 156 2.551 1.823 2.348 - 4TET C88 157 2.467 1.859 2.448 - 4TET H58 158 2.249 2.017 2.232 - 4TET H59 159 2.405 1.947 2.069 - 4TET H60 160 2.931 1.741 2.008 - 4TET H61 161 3.019 1.546 1.923 - 4TET H62 162 3.021 1.686 1.811 - 4TET H63 163 3.025 1.520 1.751 - 4TET H64 164 2.583 1.585 1.822 - 4TET H65 165 2.445 1.703 1.991 - 4TET H66 166 2.975 1.705 2.254 - 4TET H67 167 3.106 1.829 2.401 - 4TET H68 168 3.032 2.049 2.479 - 4TET H69 169 2.718 2.054 2.192 - 4TET H70 170 2.907 2.242 2.469 - 4TET H71 171 2.628 2.224 2.372 - 4TET H72 172 2.865 2.402 2.326 - 4TET H73 173 2.790 2.303 2.203 - 4TET H74 174 2.964 2.282 2.238 - 4TET H75 175 2.643 1.773 2.377 - 4TET H76 176 2.484 1.828 2.551 - 5CAP C89 177 1.709 1.949 1.359 - 5CAP O9 178 1.612 2.011 1.441 - 5CAP H77 179 1.791 1.916 1.425 - 5CAP H78 180 1.749 2.024 1.291 - 5CAP H79 181 1.668 1.865 1.302 - 6CAP C90 182 2.534 2.370 2.821 - 6CAP C91 183 2.466 2.270 2.722 - 6CAP C92 184 2.318 2.309 2.704 - 6CAP C93 185 2.473 2.128 2.782 - 6CAP O10 186 2.526 2.266 2.591 - 6CAP C94 187 2.665 2.241 2.571 - 6CAP O11 188 2.750 2.228 2.663 - 6CAP H80 189 2.471 2.386 2.908 - 6CAP H81 190 2.554 2.466 2.771 - 6CAP H82 191 2.630 2.334 2.860 - 6CAP H83 192 2.263 2.233 2.647 - 6CAP H84 193 2.317 2.410 2.665 - 6CAP H85 194 2.270 2.316 2.803 - 6CAP H86 195 2.567 2.120 2.840 - 6CAP H87 196 2.382 2.105 2.839 - 6CAP H88 197 2.479 2.061 2.697 - 4.31206 4.31206 4.31206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 79800.0 - 197 - 1TET C1 1 1.917 2.461 1.752 - 1TET O1 2 2.012 2.442 1.825 - 1TET C2 3 1.779 2.445 1.804 - 1TET C3 4 1.683 2.405 1.712 - 1TET C4 5 1.549 2.384 1.753 - 1TET C5 6 1.510 2.411 1.886 - 1TET C6 7 1.372 2.402 1.915 - 1TET C7 8 1.322 2.352 2.044 - 1TET C8 9 1.182 2.345 2.058 - 1TET C9 10 1.094 2.389 1.964 - 1TET O2 11 0.965 2.343 1.972 - 1TET C10 12 0.863 2.382 1.869 - 1TET C11 13 1.147 2.453 1.850 - 1TET C12 14 1.284 2.460 1.822 - 1TET C13 15 1.404 2.307 2.156 - 1TET C14 16 1.375 2.360 2.281 - 1TET C15 17 1.446 2.315 2.390 - 1TET C16 18 1.550 2.227 2.379 - 1TET C17 19 1.586 2.174 2.252 - 1TET C18 20 1.512 2.221 2.143 - 1TET C19 21 1.691 2.066 2.235 - 1TET N1 22 1.764 2.081 2.112 - 1TET C20 23 1.632 1.929 2.258 - 1TET C21 24 1.610 2.456 1.974 - 1TET C22 25 1.742 2.473 1.936 - 1TET H1 26 1.707 2.373 1.611 - 1TET H2 27 1.476 2.344 1.683 - 1TET H3 28 1.147 2.289 2.144 - 1TET H4 29 0.877 2.328 1.775 - 1TET H5 30 0.861 2.488 1.842 - 1TET H6 31 0.761 2.353 1.895 - 1TET H7 32 1.082 2.508 1.782 - 1TET H8 33 1.312 2.517 1.734 - 1TET H9 34 1.291 2.423 2.302 - 1TET H10 35 1.423 2.352 2.489 - 1TET H11 36 1.608 2.199 2.466 - 1TET H12 37 1.535 2.183 2.044 - 1TET H13 38 1.769 2.088 2.309 - 1TET H14 39 1.715 2.110 2.026 - 1TET H15 40 1.706 1.853 2.236 - 1TET H16 41 1.544 1.913 2.195 - 1TET H17 42 1.607 1.928 2.365 - 1TET H18 43 1.584 2.484 2.075 - 1TET H19 44 1.818 2.507 2.004 - 2TET C23 45 1.895 2.027 2.099 - 2TET O3 46 1.950 1.986 2.200 - 2TET C24 47 1.964 2.024 1.963 - 2TET C25 48 1.924 2.104 1.856 - 2TET C26 49 1.982 2.087 1.725 - 2TET C27 50 2.081 1.995 1.712 - 2TET C28 51 2.137 1.973 1.574 - 2TET C29 52 2.277 1.972 1.551 - 2TET C30 53 2.326 1.928 1.417 - 2TET C31 54 2.236 1.894 1.314 - 2TET O4 55 2.275 1.859 1.189 - 2TET C32 56 2.401 1.805 1.162 - 2TET C33 57 2.104 1.901 1.341 - 2TET C34 58 2.054 1.939 1.466 - 2TET C35 59 2.378 2.023 1.653 - 2TET C36 60 2.496 1.945 1.677 - 2TET C37 61 2.587 1.992 1.773 - 2TET C38 62 2.569 2.103 1.850 - 2TET C39 63 2.457 2.183 1.823 - 2TET C40 64 2.359 2.139 1.729 - 2TET C41 65 2.438 2.319 1.904 - 2TET N2 66 2.323 2.292 1.993 - 2TET C42 67 2.400 2.433 1.807 - 2TET C43 68 2.131 1.927 1.819 - 2TET C44 69 2.064 1.936 1.936 - 2TET H20 70 1.848 2.179 1.873 - 2TET H21 71 1.943 2.137 1.637 - 2TET H22 72 2.433 1.929 1.403 - 2TET H23 73 2.487 1.865 1.190 - 2TET H24 74 2.407 1.801 1.052 - 2TET H25 75 2.417 1.701 1.192 - 2TET H26 76 2.036 1.852 1.271 - 2TET H27 77 1.948 1.926 1.482 - 2TET H28 78 2.511 1.852 1.624 - 2TET H29 79 2.672 1.927 1.793 - 2TET H30 80 2.641 2.137 1.925 - 2TET H31 81 2.271 2.199 1.709 - 2TET H32 82 2.529 2.353 1.954 - 2TET H33 83 2.230 2.297 1.953 - 2TET H34 84 2.300 2.418 1.764 - 2TET H35 85 2.474 2.422 1.726 - 2TET H36 86 2.413 2.528 1.859 - 2TET H37 87 2.206 1.851 1.805 - 2TET H38 88 2.098 1.871 2.016 - 3TET C45 89 2.323 2.305 2.131 - 3TET O5 90 2.426 2.295 2.195 - 3TET C46 91 2.200 2.352 2.199 - 3TET C47 92 2.076 2.327 2.139 - 3TET C48 93 1.955 2.359 2.206 - 3TET C49 94 1.961 2.438 2.323 - 3TET C50 95 1.837 2.477 2.389 - 3TET C51 96 1.813 2.451 2.531 - 3TET C52 97 1.705 2.514 2.593 - 3TET C53 98 1.611 2.587 2.527 - 3TET O6 99 1.507 2.645 2.600 - 3TET C54 100 1.388 2.686 2.532 - 3TET C55 101 1.625 2.609 2.387 - 3TET C56 102 1.738 2.554 2.319 - 3TET C57 103 1.891 2.355 2.612 - 3TET C58 104 1.940 2.399 2.741 - 3TET C59 105 2.003 2.309 2.826 - 3TET C60 106 2.034 2.182 2.783 - 3TET C61 107 1.994 2.135 2.654 - 3TET C62 108 1.926 2.224 2.570 - 3TET C63 109 2.026 1.997 2.616 - 3TET N3 110 2.129 1.985 2.506 - 3TET C64 111 1.906 1.913 2.574 - 3TET C65 112 2.087 2.473 2.378 - 3TET C66 113 2.205 2.427 2.317 - 3TET H39 114 2.070 2.272 2.046 - 3TET H40 115 1.858 2.323 2.173 - 3TET H41 116 1.684 2.505 2.699 - 3TET H42 117 1.367 2.637 2.436 - 3TET H43 118 1.391 2.794 2.511 - 3TET H44 119 1.308 2.665 2.604 - 3TET H45 120 1.560 2.678 2.334 - 3TET H46 121 1.755 2.582 2.216 - 3TET H47 122 1.916 2.499 2.775 - 3TET H48 123 2.021 2.332 2.930 - 3TET H49 124 2.093 2.117 2.846 - 3TET H50 125 1.893 2.191 2.471 - 3TET H51 126 2.056 1.945 2.709 - 3TET H52 127 2.093 1.978 2.412 - 3TET H53 128 1.816 1.933 2.632 - 3TET H54 129 1.924 1.807 2.593 - 3TET H55 130 1.868 1.918 2.471 - 3TET H56 131 2.092 2.538 2.466 - 3TET H57 132 2.295 2.449 2.373 - 4TET C67 133 2.261 1.951 2.531 - 4TET O7 134 2.305 1.924 2.647 - 4TET C68 135 2.342 1.922 2.416 - 4TET C69 136 2.313 1.972 2.280 - 4TET C70 137 2.393 1.923 2.170 - 4TET C71 138 2.502 1.837 2.189 - 4TET C72 139 2.582 1.792 2.073 - 4TET C73 140 2.719 1.807 2.063 - 4TET C74 141 2.782 1.734 1.957 - 4TET C75 142 2.712 1.659 1.857 - 4TET O8 143 2.770 1.594 1.751 - 4TET C76 144 2.885 1.514 1.783 - 4TET C77 145 2.576 1.660 1.862 - 4TET C78 146 2.512 1.722 1.971 - 4TET C79 147 2.805 1.887 2.150 - 4TET C80 148 2.922 1.839 2.203 - 4TET C81 149 3.004 1.912 2.291 - 4TET C82 150 2.973 2.048 2.311 - 4TET C83 151 2.853 2.103 2.265 - 4TET C84 152 2.766 2.022 2.185 - 4TET C85 153 2.816 2.245 2.290 - 4TET N4 154 2.682 2.258 2.353 - 4TET C86 155 2.826 2.322 2.159 - 4TET C87 156 2.530 1.800 2.324 - 4TET C88 157 2.453 1.840 2.430 - 4TET H58 158 2.231 2.042 2.278 - 4TET H59 159 2.374 1.959 2.070 - 4TET H60 160 2.889 1.749 1.944 - 4TET H61 161 2.979 1.567 1.764 - 4TET H62 162 2.875 1.431 1.713 - 4TET H63 163 2.874 1.467 1.881 - 4TET H64 164 2.521 1.608 1.783 - 4TET H65 165 2.403 1.717 1.976 - 4TET H66 166 2.943 1.736 2.180 - 4TET H67 167 3.089 1.864 2.339 - 4TET H68 168 3.037 2.115 2.367 - 4TET H69 169 2.673 2.062 2.150 - 4TET H70 170 2.898 2.282 2.352 - 4TET H71 171 2.602 2.248 2.290 - 4TET H72 172 2.746 2.286 2.093 - 4TET H73 173 2.924 2.308 2.113 - 4TET H74 174 2.813 2.426 2.188 - 4TET H75 175 2.609 1.729 2.346 - 4TET H76 176 2.486 1.816 2.531 - 5CAP C89 177 2.073 2.476 1.568 - 5CAP O9 178 1.935 2.495 1.619 - 5CAP H77 179 2.107 2.373 1.579 - 5CAP H78 180 2.149 2.540 1.613 - 5CAP H79 181 2.078 2.500 1.461 - 6CAP C90 182 2.547 2.427 2.719 - 6CAP C91 183 2.487 2.302 2.661 - 6CAP C92 184 2.332 2.322 2.655 - 6CAP C93 185 2.520 2.182 2.758 - 6CAP O10 186 2.529 2.284 2.526 - 6CAP C94 187 2.656 2.248 2.489 - 6CAP O11 188 2.755 2.230 2.561 - 6CAP H80 189 2.499 2.451 2.814 - 6CAP H81 190 2.531 2.514 2.656 - 6CAP H82 191 2.654 2.412 2.738 - 6CAP H83 192 2.303 2.416 2.609 - 6CAP H84 193 2.295 2.328 2.757 - 6CAP H85 194 2.287 2.236 2.604 - 6CAP H86 195 2.508 2.085 2.708 - 6CAP H87 196 2.625 2.186 2.786 - 6CAP H88 197 2.454 2.182 2.845 - 4.33236 4.33236 4.33236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80200.0 - 197 - 1TET C1 1 1.971 2.350 1.711 - 1TET O1 2 2.056 2.381 1.794 - 1TET C2 3 1.826 2.347 1.759 - 1TET C3 4 1.724 2.289 1.679 - 1TET C4 5 1.590 2.297 1.709 - 1TET C5 6 1.552 2.369 1.830 - 1TET C6 7 1.406 2.388 1.870 - 1TET C7 8 1.358 2.366 2.003 - 1TET C8 9 1.225 2.386 2.027 - 1TET C9 10 1.132 2.432 1.929 - 1TET O2 11 0.989 2.423 1.944 - 1TET C10 12 0.942 2.563 1.943 - 1TET C11 13 1.185 2.449 1.803 - 1TET C12 14 1.321 2.429 1.775 - 1TET C13 15 1.432 2.309 2.119 - 1TET C14 16 1.411 2.369 2.251 - 1TET C15 17 1.469 2.326 2.365 - 1TET C16 18 1.559 2.222 2.357 - 1TET C17 19 1.589 2.164 2.227 - 1TET C18 20 1.527 2.207 2.110 - 1TET C19 21 1.687 2.046 2.230 - 1TET N1 22 1.776 2.059 2.111 - 1TET C20 23 1.615 1.921 2.226 - 1TET C21 24 1.650 2.418 1.911 - 1TET C22 25 1.787 2.411 1.874 - 1TET H1 26 1.752 2.236 1.588 - 1TET H2 27 1.509 2.257 1.649 - 1TET H3 28 1.184 2.362 2.125 - 1TET H4 29 0.833 2.562 1.953 - 1TET H5 30 0.968 2.614 1.849 - 1TET H6 31 0.985 2.621 2.026 - 1TET H7 32 1.120 2.477 1.722 - 1TET H8 33 1.346 2.447 1.672 - 1TET H9 34 1.345 2.454 2.265 - 1TET H10 35 1.453 2.360 2.466 - 1TET H11 36 1.613 2.185 2.444 - 1TET H12 37 1.556 2.162 2.016 - 1TET H13 38 1.749 2.049 2.320 - 1TET H14 39 1.726 2.072 2.022 - 1TET H15 40 1.687 1.843 2.251 - 1TET H16 41 1.575 1.908 2.126 - 1TET H17 42 1.537 1.915 2.303 - 1TET H18 43 1.618 2.462 2.006 - 1TET H19 44 1.857 2.452 1.946 - 2TET C23 45 1.902 2.001 2.102 - 2TET O3 46 1.964 1.977 2.204 - 2TET C24 47 1.962 1.983 1.971 - 2TET C25 48 1.896 2.025 1.853 - 2TET C26 49 1.954 2.001 1.735 - 2TET C27 50 2.079 1.940 1.717 - 2TET C28 51 2.131 1.913 1.586 - 2TET C29 52 2.269 1.945 1.541 - 2TET C30 53 2.296 1.928 1.403 - 2TET C31 54 2.204 1.885 1.306 - 2TET O4 55 2.244 1.866 1.175 - 2TET C32 56 2.152 1.823 1.076 - 2TET C33 57 2.075 1.852 1.355 - 2TET C34 58 2.042 1.861 1.493 - 2TET C35 59 2.376 1.993 1.634 - 2TET C36 60 2.503 1.934 1.632 - 2TET C37 61 2.605 1.983 1.719 - 2TET C38 62 2.581 2.084 1.802 - 2TET C39 63 2.457 2.151 1.809 - 2TET C40 64 2.357 2.106 1.721 - 2TET C41 65 2.445 2.270 1.907 - 2TET N2 66 2.335 2.244 1.991 - 2TET C42 67 2.426 2.403 1.836 - 2TET C43 68 2.140 1.896 1.831 - 2TET C44 69 2.082 1.913 1.956 - 2TET H20 70 1.795 2.064 1.857 - 2TET H21 71 1.900 2.037 1.647 - 2TET H22 72 2.394 1.958 1.369 - 2TET H23 73 2.206 1.817 0.980 - 2TET H24 74 2.076 1.900 1.062 - 2TET H25 75 2.107 1.726 1.100 - 2TET H26 76 2.004 1.803 1.288 - 2TET H27 77 1.946 1.820 1.521 - 2TET H28 78 2.543 1.862 1.562 - 2TET H29 79 2.707 1.946 1.710 - 2TET H30 80 2.660 2.117 1.869 - 2TET H31 81 2.261 2.155 1.712 - 2TET H32 82 2.537 2.284 1.964 - 2TET H33 83 2.244 2.265 1.949 - 2TET H34 84 2.342 2.409 1.768 - 2TET H35 85 2.517 2.436 1.785 - 2TET H36 86 2.402 2.478 1.911 - 2TET H37 87 2.238 1.852 1.823 - 2TET H38 88 2.132 1.874 2.044 - 3TET C45 89 2.338 2.278 2.125 - 3TET O5 90 2.446 2.278 2.187 - 3TET C46 91 2.214 2.316 2.198 - 3TET C47 92 2.085 2.312 2.132 - 3TET C48 93 1.968 2.361 2.193 - 3TET C49 94 1.976 2.410 2.326 - 3TET C50 95 1.856 2.461 2.395 - 3TET C51 96 1.830 2.433 2.531 - 3TET C52 97 1.717 2.499 2.594 - 3TET C53 98 1.634 2.583 2.527 - 3TET O6 99 1.528 2.638 2.591 - 3TET C54 100 1.492 2.774 2.556 - 3TET C55 101 1.664 2.608 2.391 - 3TET C56 102 1.772 2.552 2.332 - 3TET C57 103 1.901 2.325 2.609 - 3TET C58 104 1.924 2.348 2.744 - 3TET C59 105 1.972 2.251 2.827 - 3TET C60 106 1.991 2.122 2.780 - 3TET C61 107 1.969 2.093 2.644 - 3TET C62 108 1.926 2.196 2.558 - 3TET C63 109 2.002 1.951 2.604 - 3TET N3 110 2.106 1.953 2.504 - 3TET C64 111 1.877 1.887 2.546 - 3TET C65 112 2.097 2.409 2.392 - 3TET C66 113 2.215 2.362 2.329 - 3TET H39 114 2.074 2.281 2.029 - 3TET H40 115 1.870 2.353 2.147 - 3TET H41 116 1.686 2.478 2.696 - 3TET H42 117 1.576 2.841 2.533 - 3TET H43 118 1.437 2.816 2.640 - 3TET H44 119 1.425 2.768 2.469 - 3TET H45 120 1.603 2.678 2.334 - 3TET H46 121 1.792 2.576 2.228 - 3TET H47 122 1.899 2.445 2.786 - 3TET H48 123 1.993 2.275 2.932 - 3TET H49 124 2.021 2.042 2.847 - 3TET H50 125 1.919 2.175 2.452 - 3TET H51 126 2.036 1.892 2.690 - 3TET H52 127 2.088 1.985 2.409 - 3TET H53 128 1.793 1.906 2.613 - 3TET H54 129 1.884 1.778 2.535 - 3TET H55 130 1.849 1.921 2.444 - 3TET H56 131 2.097 2.468 2.483 - 3TET H57 132 2.313 2.374 2.376 - 4TET C67 133 2.236 1.909 2.529 - 4TET O7 134 2.259 1.856 2.638 - 4TET C68 135 2.336 1.916 2.431 - 4TET C69 136 2.308 1.957 2.300 - 4TET C70 137 2.403 1.942 2.200 - 4TET C71 138 2.525 1.877 2.221 - 4TET C72 139 2.611 1.843 2.109 - 4TET C73 140 2.747 1.880 2.094 - 4TET C74 141 2.818 1.826 1.979 - 4TET C75 142 2.755 1.729 1.895 - 4TET O8 143 2.833 1.667 1.800 - 4TET C76 144 2.772 1.651 1.672 - 4TET C77 145 2.623 1.697 1.917 - 4TET C78 146 2.550 1.752 2.019 - 4TET C79 147 2.821 1.976 2.177 - 4TET C80 148 2.954 1.949 2.221 - 4TET C81 149 3.028 2.044 2.298 - 4TET C82 150 2.965 2.165 2.326 - 4TET C83 151 2.833 2.194 2.290 - 4TET C84 152 2.762 2.097 2.215 - 4TET C85 153 2.774 2.319 2.337 - 4TET N4 154 2.647 2.289 2.409 - 4TET C86 155 2.746 2.420 2.221 - 4TET C87 156 2.557 1.845 2.349 - 4TET C88 157 2.469 1.875 2.455 - 4TET H58 158 2.211 1.999 2.282 - 4TET H59 159 2.370 1.976 2.102 - 4TET H60 160 2.924 1.850 1.966 - 4TET H61 161 2.839 1.603 1.600 - 4TET H62 162 2.739 1.744 1.623 - 4TET H63 163 2.682 1.592 1.690 - 4TET H64 164 2.557 1.633 1.859 - 4TET H65 165 2.446 1.723 2.025 - 4TET H66 166 3.003 1.854 2.201 - 4TET H67 167 3.128 2.021 2.332 - 4TET H68 168 3.014 2.239 2.388 - 4TET H69 169 2.661 2.122 2.186 - 4TET H70 170 2.839 2.375 2.405 - 4TET H71 171 2.556 2.294 2.365 - 4TET H72 172 2.840 2.450 2.176 - 4TET H73 173 2.689 2.503 2.264 - 4TET H74 174 2.686 2.374 2.142 - 4TET H75 175 2.654 1.800 2.366 - 4TET H76 176 2.497 1.859 2.559 - 5CAP C89 177 2.119 2.338 1.516 - 5CAP O9 178 1.989 2.334 1.581 - 5CAP H77 179 2.153 2.238 1.486 - 5CAP H78 180 2.191 2.384 1.585 - 5CAP H79 181 2.111 2.399 1.426 - 6CAP C90 182 2.479 2.429 2.793 - 6CAP C91 183 2.467 2.289 2.730 - 6CAP C92 184 2.316 2.253 2.724 - 6CAP C93 185 2.546 2.185 2.819 - 6CAP O10 186 2.505 2.281 2.589 - 6CAP C94 187 2.636 2.292 2.548 - 6CAP O11 188 2.739 2.293 2.617 - 6CAP H80 189 2.444 2.431 2.896 - 6CAP H81 190 2.424 2.508 2.740 - 6CAP H82 191 2.583 2.461 2.791 - 6CAP H83 192 2.269 2.228 2.820 - 6CAP H84 193 2.305 2.161 2.666 - 6CAP H85 194 2.256 2.330 2.676 - 6CAP H86 195 2.636 2.232 2.859 - 6CAP H87 196 2.479 2.169 2.904 - 6CAP H88 197 2.567 2.087 2.776 - 4.34063 4.34063 4.34063 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80400.0 - 197 - 1TET C1 1 1.970 2.392 1.718 - 1TET O1 2 2.062 2.383 1.792 - 1TET C2 3 1.838 2.382 1.774 - 1TET C3 4 1.739 2.321 1.699 - 1TET C4 5 1.605 2.324 1.732 - 1TET C5 6 1.566 2.381 1.855 - 1TET C6 7 1.422 2.388 1.883 - 1TET C7 8 1.363 2.364 2.009 - 1TET C8 9 1.223 2.372 2.014 - 1TET C9 10 1.139 2.406 1.910 - 1TET O2 11 1.001 2.414 1.934 - 1TET C10 12 0.915 2.379 1.826 - 1TET C11 13 1.195 2.427 1.783 - 1TET C12 14 1.335 2.428 1.772 - 1TET C13 15 1.431 2.318 2.133 - 1TET C14 16 1.418 2.394 2.249 - 1TET C15 17 1.489 2.355 2.361 - 1TET C16 18 1.569 2.241 2.360 - 1TET C17 19 1.586 2.164 2.242 - 1TET C18 20 1.508 2.202 2.131 - 1TET C19 21 1.676 2.039 2.241 - 1TET N1 22 1.752 2.033 2.118 - 1TET C20 23 1.594 1.916 2.263 - 1TET C21 24 1.660 2.440 1.939 - 1TET C22 25 1.799 2.431 1.897 - 1TET H1 26 1.771 2.282 1.602 - 1TET H2 27 1.529 2.275 1.672 - 1TET H3 28 1.182 2.340 2.109 - 1TET H4 29 0.921 2.275 1.791 - 1TET H5 30 0.918 2.454 1.747 - 1TET H6 31 0.816 2.378 1.873 - 1TET H7 32 1.134 2.458 1.697 - 1TET H8 33 1.394 2.454 1.685 - 1TET H9 34 1.368 2.491 2.257 - 1TET H10 35 1.481 2.406 2.457 - 1TET H11 36 1.613 2.215 2.456 - 1TET H12 37 1.509 2.137 2.043 - 1TET H13 38 1.753 2.043 2.319 - 1TET H14 39 1.711 2.074 2.035 - 1TET H15 40 1.661 1.832 2.282 - 1TET H16 41 1.531 1.891 2.178 - 1TET H17 42 1.529 1.920 2.350 - 1TET H18 43 1.637 2.488 2.034 - 1TET H19 44 1.879 2.475 1.955 - 2TET C23 45 1.882 1.994 2.110 - 2TET O3 46 1.940 1.946 2.206 - 2TET C24 47 1.960 1.999 1.978 - 2TET C25 48 1.897 2.055 1.867 - 2TET C26 49 1.961 2.046 1.740 - 2TET C27 50 2.077 1.980 1.722 - 2TET C28 51 2.138 1.961 1.585 - 2TET C29 52 2.279 1.983 1.552 - 2TET C30 53 2.326 1.954 1.426 - 2TET C31 54 2.244 1.895 1.328 - 2TET O4 55 2.304 1.847 1.215 - 2TET C32 56 2.216 1.795 1.106 - 2TET C33 57 2.103 1.888 1.354 - 2TET C34 58 2.053 1.931 1.475 - 2TET C35 59 2.384 2.029 1.650 - 2TET C36 60 2.510 1.965 1.664 - 2TET C37 61 2.602 2.014 1.745 - 2TET C38 62 2.584 2.127 1.817 - 2TET C39 63 2.461 2.195 1.810 - 2TET C40 64 2.358 2.148 1.724 - 2TET C41 65 2.444 2.328 1.896 - 2TET N2 66 2.327 2.322 1.979 - 2TET C42 67 2.417 2.446 1.800 - 2TET C43 68 2.141 1.920 1.836 - 2TET C44 69 2.077 1.927 1.961 - 2TET H20 70 1.806 2.112 1.878 - 2TET H21 71 1.902 2.092 1.663 - 2TET H22 72 2.429 1.968 1.397 - 2TET H23 73 2.160 1.876 1.058 - 2TET H24 74 2.146 1.722 1.148 - 2TET H25 75 2.274 1.750 1.025 - 2TET H26 76 2.030 1.855 1.281 - 2TET H27 77 1.946 1.923 1.492 - 2TET H28 78 2.534 1.871 1.616 - 2TET H29 79 2.684 1.945 1.765 - 2TET H30 80 2.663 2.166 1.881 - 2TET H31 81 2.265 2.196 1.699 - 2TET H32 82 2.526 2.360 1.961 - 2TET H33 83 2.233 2.331 1.941 - 2TET H34 84 2.326 2.422 1.745 - 2TET H35 85 2.496 2.445 1.724 - 2TET H36 86 2.404 2.545 1.843 - 2TET H37 87 2.236 1.868 1.837 - 2TET H38 88 2.117 1.861 2.037 - 3TET C45 89 2.335 2.294 2.116 - 3TET O5 90 2.442 2.265 2.160 - 3TET C46 91 2.221 2.311 2.211 - 3TET C47 92 2.091 2.308 2.160 - 3TET C48 93 1.985 2.345 2.239 - 3TET C49 94 2.002 2.397 2.364 - 3TET C50 95 1.885 2.463 2.434 - 3TET C51 96 1.846 2.434 2.564 - 3TET C52 97 1.734 2.497 2.619 - 3TET C53 98 1.664 2.593 2.546 - 3TET O6 99 1.558 2.655 2.608 - 3TET C54 100 1.485 2.755 2.535 - 3TET C55 101 1.710 2.632 2.417 - 3TET C56 102 1.815 2.559 2.359 - 3TET C57 103 1.907 2.325 2.642 - 3TET C58 104 1.944 2.355 2.771 - 3TET C59 105 1.998 2.263 2.857 - 3TET C60 106 2.003 2.128 2.813 - 3TET C61 107 1.972 2.091 2.681 - 3TET C62 108 1.920 2.191 2.598 - 3TET C63 109 1.998 1.950 2.631 - 3TET N3 110 2.092 1.936 2.521 - 3TET C64 111 1.870 1.887 2.576 - 3TET C65 112 2.133 2.402 2.415 - 3TET C66 113 2.241 2.349 2.341 - 3TET H39 114 2.058 2.275 2.062 - 3TET H40 115 1.883 2.345 2.201 - 3TET H41 116 1.693 2.472 2.717 - 3TET H42 117 1.421 2.715 2.455 - 3TET H43 118 1.549 2.832 2.489 - 3TET H44 119 1.421 2.805 2.608 - 3TET H45 120 1.663 2.709 2.357 - 3TET H46 121 1.853 2.583 2.261 - 3TET H47 122 1.932 2.457 2.807 - 3TET H48 123 2.033 2.277 2.960 - 3TET H49 124 2.041 2.063 2.891 - 3TET H50 125 1.890 2.167 2.496 - 3TET H51 126 2.030 1.894 2.719 - 3TET H52 127 2.069 1.965 2.426 - 3TET H53 128 1.795 1.875 2.655 - 3TET H54 129 1.887 1.790 2.528 - 3TET H55 130 1.834 1.959 2.502 - 3TET H56 131 2.152 2.435 2.516 - 3TET H57 132 2.339 2.346 2.386 - 4TET C67 133 2.227 1.902 2.543 - 4TET O7 134 2.265 1.876 2.655 - 4TET C68 135 2.319 1.895 2.429 - 4TET C69 136 2.278 1.945 2.305 - 4TET C70 137 2.371 1.925 2.197 - 4TET C71 138 2.490 1.852 2.213 - 4TET C72 139 2.570 1.809 2.095 - 4TET C73 140 2.707 1.843 2.079 - 4TET C74 141 2.777 1.785 1.974 - 4TET C75 142 2.720 1.694 1.883 - 4TET O8 143 2.796 1.631 1.785 - 4TET C76 144 2.754 1.640 1.650 - 4TET C77 145 2.586 1.666 1.895 - 4TET C78 146 2.519 1.717 2.008 - 4TET C79 147 2.786 1.931 2.167 - 4TET C80 148 2.914 1.886 2.205 - 4TET C81 149 2.991 1.972 2.286 - 4TET C82 150 2.954 2.102 2.312 - 4TET C83 151 2.828 2.146 2.278 - 4TET C84 152 2.751 2.059 2.203 - 4TET C85 153 2.781 2.288 2.321 - 4TET N4 154 2.646 2.274 2.383 - 4TET C86 155 2.774 2.392 2.213 - 4TET C87 156 2.526 1.817 2.341 - 4TET C88 157 2.442 1.830 2.444 - 4TET H58 158 2.183 1.995 2.288 - 4TET H59 159 2.349 1.949 2.093 - 4TET H60 160 2.882 1.810 1.958 - 4TET H61 161 2.750 1.746 1.621 - 4TET H62 162 2.654 1.600 1.632 - 4TET H63 163 2.811 1.578 1.581 - 4TET H64 164 2.529 1.596 1.835 - 4TET H65 165 2.418 1.676 2.015 - 4TET H66 166 2.947 1.787 2.174 - 4TET H67 167 3.086 1.935 2.323 - 4TET H68 168 3.026 2.168 2.360 - 4TET H69 169 2.661 2.102 2.163 - 4TET H70 170 2.850 2.328 2.395 - 4TET H71 171 2.574 2.218 2.337 - 4TET H72 172 2.872 2.423 2.176 - 4TET H73 173 2.725 2.479 2.258 - 4TET H74 174 2.709 2.357 2.132 - 4TET H75 175 2.616 1.757 2.356 - 4TET H76 176 2.470 1.785 2.539 - 5CAP C89 177 2.108 2.413 1.518 - 5CAP O9 178 1.980 2.416 1.582 - 5CAP H77 179 2.096 2.374 1.416 - 5CAP H78 180 2.179 2.348 1.570 - 5CAP H79 181 2.135 2.519 1.516 - 6CAP C90 182 2.425 2.462 2.709 - 6CAP C91 183 2.463 2.312 2.697 - 6CAP C92 184 2.343 2.226 2.719 - 6CAP C93 185 2.564 2.290 2.804 - 6CAP O10 186 2.509 2.266 2.569 - 6CAP C94 187 2.625 2.314 2.515 - 6CAP O11 188 2.701 2.387 2.573 - 6CAP H80 189 2.514 2.522 2.692 - 6CAP H81 190 2.381 2.494 2.804 - 6CAP H82 191 2.350 2.479 2.630 - 6CAP H83 192 2.297 2.259 2.813 - 6CAP H84 193 2.371 2.121 2.729 - 6CAP H85 194 2.271 2.235 2.636 - 6CAP H86 195 2.632 2.375 2.814 - 6CAP H87 196 2.515 2.277 2.901 - 6CAP H88 197 2.629 2.204 2.784 - 4.32755 4.32755 4.32755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80600.0 - 197 - 1TET C1 1 1.934 2.388 1.721 - 1TET O1 2 2.027 2.393 1.805 - 1TET C2 3 1.794 2.395 1.769 - 1TET C3 4 1.695 2.338 1.690 - 1TET C4 5 1.562 2.349 1.736 - 1TET C5 6 1.527 2.409 1.865 - 1TET C6 7 1.388 2.414 1.905 - 1TET C7 8 1.343 2.375 2.033 - 1TET C8 9 1.207 2.378 2.064 - 1TET C9 10 1.116 2.420 1.970 - 1TET O2 11 0.984 2.441 2.016 - 1TET C10 12 0.880 2.406 1.925 - 1TET C11 13 1.157 2.468 1.843 - 1TET C12 14 1.291 2.459 1.810 - 1TET C13 15 1.437 2.333 2.140 - 1TET C14 16 1.434 2.404 2.263 - 1TET C15 17 1.510 2.367 2.367 - 1TET C16 18 1.589 2.252 2.368 - 1TET C17 19 1.600 2.178 2.245 - 1TET C18 20 1.522 2.219 2.137 - 1TET C19 21 1.696 2.055 2.236 - 1TET N1 22 1.756 2.047 2.103 - 1TET C20 23 1.611 1.927 2.255 - 1TET C21 24 1.635 2.454 1.938 - 1TET C22 25 1.758 2.448 1.896 - 1TET H1 26 1.726 2.287 1.599 - 1TET H2 27 1.481 2.297 1.686 - 1TET H3 28 1.176 2.363 2.166 - 1TET H4 29 0.791 2.378 1.982 - 1TET H5 30 0.909 2.320 1.864 - 1TET H6 31 0.860 2.488 1.855 - 1TET H7 32 1.077 2.501 1.777 - 1TET H8 33 1.332 2.494 1.716 - 1TET H9 34 1.359 2.483 2.272 - 1TET H10 35 1.498 2.427 2.456 - 1TET H11 36 1.652 2.241 2.456 - 1TET H12 37 1.520 2.155 2.049 - 1TET H13 38 1.774 2.073 2.312 - 1TET H14 39 1.698 2.043 2.019 - 1TET H15 40 1.683 1.849 2.281 - 1TET H16 41 1.562 1.904 2.160 - 1TET H17 42 1.534 1.939 2.333 - 1TET H18 43 1.617 2.496 2.036 - 1TET H19 44 1.832 2.498 1.956 - 2TET C23 45 1.886 2.005 2.086 - 2TET O3 46 1.957 1.982 2.183 - 2TET C24 47 1.944 2.000 1.952 - 2TET C25 48 1.887 2.061 1.838 - 2TET C26 49 1.947 2.055 1.707 - 2TET C27 50 2.067 1.983 1.690 - 2TET C28 51 2.122 1.973 1.553 - 2TET C29 52 2.261 1.981 1.525 - 2TET C30 53 2.305 1.969 1.392 - 2TET C31 54 2.213 1.950 1.287 - 2TET O4 55 2.249 1.956 1.157 - 2TET C32 56 2.336 1.854 1.113 - 2TET C33 57 2.073 1.952 1.318 - 2TET C34 58 2.031 1.960 1.445 - 2TET C35 59 2.364 2.008 1.621 - 2TET C36 60 2.473 1.921 1.638 - 2TET C37 61 2.567 1.945 1.738 - 2TET C38 62 2.559 2.061 1.814 - 2TET C39 63 2.448 2.147 1.801 - 2TET C40 64 2.356 2.124 1.704 - 2TET C41 65 2.432 2.262 1.894 - 2TET N2 66 2.311 2.250 1.975 - 2TET C42 67 2.434 2.397 1.828 - 2TET C43 68 2.124 1.921 1.803 - 2TET C44 69 2.063 1.927 1.925 - 2TET H20 70 1.792 2.114 1.837 - 2TET H21 71 1.886 2.100 1.629 - 2TET H22 72 2.410 1.978 1.369 - 2TET H23 73 2.282 1.759 1.112 - 2TET H24 74 2.425 1.844 1.176 - 2TET H25 75 2.367 1.873 1.010 - 2TET H26 76 1.995 1.935 1.244 - 2TET H27 77 1.924 1.955 1.466 - 2TET H28 78 2.486 1.834 1.576 - 2TET H29 79 2.644 1.871 1.759 - 2TET H30 80 2.629 2.077 1.895 - 2TET H31 81 2.268 2.187 1.700 - 2TET H32 82 2.515 2.259 1.965 - 2TET H33 83 2.223 2.275 1.932 - 2TET H34 84 2.332 2.432 1.809 - 2TET H35 85 2.484 2.395 1.731 - 2TET H36 86 2.477 2.482 1.884 - 2TET H37 87 2.215 1.863 1.795 - 2TET H38 88 2.118 1.870 2.000 - 3TET C45 89 2.313 2.277 2.112 - 3TET O5 90 2.420 2.266 2.180 - 3TET C46 91 2.190 2.311 2.182 - 3TET C47 92 2.057 2.313 2.129 - 3TET C48 93 1.951 2.360 2.208 - 3TET C49 94 1.972 2.410 2.338 - 3TET C50 95 1.862 2.473 2.413 - 3TET C51 96 1.845 2.452 2.552 - 3TET C52 97 1.737 2.520 2.604 - 3TET C53 98 1.659 2.618 2.542 - 3TET O6 99 1.554 2.672 2.615 - 3TET C54 100 1.449 2.743 2.545 - 3TET C55 101 1.685 2.645 2.407 - 3TET C56 102 1.788 2.574 2.341 - 3TET C57 103 1.911 2.353 2.637 - 3TET C58 104 1.925 2.384 2.772 - 3TET C59 105 1.967 2.278 2.860 - 3TET C60 106 2.000 2.151 2.808 - 3TET C61 107 1.986 2.119 2.672 - 3TET C62 108 1.944 2.223 2.593 - 3TET C63 109 2.018 1.975 2.614 - 3TET N3 110 2.109 1.970 2.504 - 3TET C64 111 1.889 1.915 2.560 - 3TET C65 112 2.103 2.402 2.391 - 3TET C66 113 2.206 2.351 2.317 - 3TET H39 114 2.041 2.270 2.031 - 3TET H40 115 1.852 2.340 2.167 - 3TET H41 116 1.706 2.497 2.706 - 3TET H42 117 1.408 2.678 2.467 - 3TET H43 118 1.496 2.827 2.493 - 3TET H44 119 1.372 2.777 2.615 - 3TET H45 120 1.626 2.719 2.354 - 3TET H46 121 1.809 2.587 2.236 - 3TET H47 122 1.911 2.485 2.810 - 3TET H48 123 1.965 2.287 2.967 - 3TET H49 124 2.037 2.071 2.872 - 3TET H50 125 1.935 2.197 2.487 - 3TET H51 126 2.056 1.910 2.694 - 3TET H52 127 2.072 1.997 2.412 - 3TET H53 128 1.817 1.891 2.639 - 3TET H54 129 1.915 1.826 2.504 - 3TET H55 130 1.835 1.981 2.492 - 3TET H56 131 2.130 2.434 2.491 - 3TET H57 132 2.293 2.345 2.381 - 4TET C67 133 2.242 1.951 2.519 - 4TET O7 134 2.294 1.938 2.634 - 4TET C68 135 2.333 1.923 2.409 - 4TET C69 136 2.296 1.952 2.278 - 4TET C70 137 2.391 1.919 2.175 - 4TET C71 138 2.512 1.846 2.197 - 4TET C72 139 2.593 1.793 2.085 - 4TET C73 140 2.734 1.818 2.079 - 4TET C74 141 2.805 1.751 1.986 - 4TET C75 142 2.746 1.664 1.890 - 4TET O8 143 2.814 1.593 1.792 - 4TET C76 144 2.957 1.585 1.793 - 4TET C77 145 2.607 1.650 1.893 - 4TET C78 146 2.529 1.717 1.986 - 4TET C79 147 2.802 1.912 2.177 - 4TET C80 148 2.937 1.896 2.222 - 4TET C81 149 3.008 1.992 2.292 - 4TET C82 150 2.950 2.115 2.320 - 4TET C83 151 2.817 2.139 2.279 - 4TET C84 152 2.747 2.038 2.211 - 4TET C85 153 2.758 2.278 2.302 - 4TET N4 154 2.633 2.283 2.372 - 4TET C86 155 2.747 2.352 2.171 - 4TET C87 156 2.541 1.825 2.330 - 4TET C88 157 2.456 1.857 2.429 - 4TET H58 158 2.201 2.002 2.263 - 4TET H59 159 2.374 1.942 2.070 - 4TET H60 160 2.912 1.768 1.981 - 4TET H61 161 2.988 1.529 1.704 - 4TET H62 162 2.999 1.531 1.878 - 4TET H63 163 3.007 1.682 1.789 - 4TET H64 164 2.562 1.595 1.810 - 4TET H65 165 2.421 1.701 1.990 - 4TET H66 166 2.993 1.807 2.199 - 4TET H67 167 3.111 1.972 2.318 - 4TET H68 168 3.006 2.194 2.369 - 4TET H69 169 2.648 2.078 2.188 - 4TET H70 170 2.829 2.332 2.365 - 4TET H71 171 2.550 2.262 2.316 - 4TET H72 172 2.848 2.364 2.130 - 4TET H73 173 2.710 2.453 2.190 - 4TET H74 174 2.686 2.307 2.092 - 4TET H75 175 2.634 1.773 2.353 - 4TET H76 176 2.485 1.826 2.528 - 5CAP C89 177 2.077 2.319 1.540 - 5CAP O9 178 1.950 2.354 1.591 - 5CAP H77 179 2.070 2.313 1.431 - 5CAP H78 180 2.114 2.227 1.584 - 5CAP H79 181 2.150 2.397 1.564 - 6CAP C90 182 2.509 2.445 2.714 - 6CAP C91 183 2.464 2.297 2.689 - 6CAP C92 184 2.306 2.297 2.699 - 6CAP C93 185 2.519 2.204 2.798 - 6CAP O10 186 2.494 2.261 2.550 - 6CAP C94 187 2.623 2.270 2.508 - 6CAP O11 188 2.720 2.263 2.578 - 6CAP H80 189 2.617 2.454 2.701 - 6CAP H81 190 2.484 2.479 2.815 - 6CAP H82 191 2.459 2.520 2.652 - 6CAP H83 192 2.276 2.193 2.680 - 6CAP H84 193 2.261 2.366 2.626 - 6CAP H85 194 2.273 2.335 2.797 - 6CAP H86 195 2.629 2.200 2.799 - 6CAP H87 196 2.487 2.230 2.900 - 6CAP H88 197 2.491 2.099 2.782 - 4.32699 4.32699 4.32699 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80800.0 - 197 - 1TET C1 1 1.934 2.392 1.705 - 1TET O1 2 2.034 2.406 1.780 - 1TET C2 3 1.796 2.380 1.762 - 1TET C3 4 1.697 2.310 1.691 - 1TET C4 5 1.569 2.302 1.740 - 1TET C5 6 1.531 2.371 1.857 - 1TET C6 7 1.387 2.382 1.890 - 1TET C7 8 1.330 2.384 2.024 - 1TET C8 9 1.185 2.397 2.041 - 1TET C9 10 1.099 2.413 1.935 - 1TET O2 11 0.971 2.414 1.963 - 1TET C10 12 0.879 2.386 1.851 - 1TET C11 13 1.155 2.411 1.805 - 1TET C12 14 1.293 2.404 1.788 - 1TET C13 15 1.405 2.356 2.149 - 1TET C14 16 1.393 2.423 2.272 - 1TET C15 17 1.475 2.393 2.379 - 1TET C16 18 1.561 2.278 2.371 - 1TET C17 19 1.579 2.211 2.254 - 1TET C18 20 1.499 2.247 2.145 - 1TET C19 21 1.681 2.102 2.259 - 1TET N1 22 1.753 2.073 2.136 - 1TET C20 23 1.615 1.967 2.310 - 1TET C21 24 1.635 2.440 1.933 - 1TET C22 25 1.764 2.435 1.890 - 1TET H1 26 1.720 2.272 1.592 - 1TET H2 27 1.495 2.246 1.682 - 1TET H3 28 1.151 2.397 2.144 - 1TET H4 29 0.851 2.475 1.795 - 1TET H5 30 0.786 2.345 1.892 - 1TET H6 31 0.923 2.315 1.781 - 1TET H7 32 1.095 2.418 1.714 - 1TET H8 33 1.324 2.403 1.683 - 1TET H9 34 1.321 2.505 2.278 - 1TET H10 35 1.461 2.443 2.474 - 1TET H11 36 1.610 2.239 2.459 - 1TET H12 37 1.518 2.190 2.054 - 1TET H13 38 1.755 2.128 2.334 - 1TET H14 39 1.717 2.112 2.048 - 1TET H15 40 1.685 1.883 2.309 - 1TET H16 41 1.537 1.936 2.240 - 1TET H17 42 1.577 1.979 2.413 - 1TET H18 43 1.611 2.489 2.027 - 1TET H19 44 1.846 2.477 1.947 - 2TET C23 45 1.886 2.038 2.133 - 2TET O3 46 1.940 2.006 2.237 - 2TET C24 47 1.956 2.029 1.998 - 2TET C25 48 1.893 2.069 1.884 - 2TET C26 49 1.958 2.056 1.760 - 2TET C27 50 2.085 1.995 1.750 - 2TET C28 51 2.137 1.965 1.612 - 2TET C29 52 2.277 1.973 1.587 - 2TET C30 53 2.323 1.919 1.462 - 2TET C31 54 2.237 1.862 1.372 - 2TET O4 55 2.280 1.800 1.257 - 2TET C32 56 2.416 1.829 1.221 - 2TET C33 57 2.101 1.867 1.389 - 2TET C34 58 2.054 1.913 1.514 - 2TET C35 59 2.381 2.038 1.679 - 2TET C36 60 2.514 1.984 1.685 - 2TET C37 61 2.611 2.059 1.751 - 2TET C38 62 2.582 2.188 1.805 - 2TET C39 63 2.449 2.241 1.805 - 2TET C40 64 2.354 2.160 1.745 - 2TET C41 65 2.414 2.372 1.873 - 2TET N2 66 2.293 2.360 1.955 - 2TET C42 67 2.387 2.479 1.767 - 2TET C43 68 2.148 1.953 1.869 - 2TET C44 69 2.085 1.966 1.991 - 2TET H20 70 1.796 2.119 1.883 - 2TET H21 71 1.903 2.092 1.674 - 2TET H22 72 2.429 1.932 1.437 - 2TET H23 73 2.429 1.781 1.124 - 2TET H24 74 2.490 1.787 1.290 - 2TET H25 75 2.426 1.938 1.217 - 2TET H26 76 2.028 1.835 1.316 - 2TET H27 77 1.947 1.906 1.523 - 2TET H28 78 2.529 1.890 1.633 - 2TET H29 79 2.713 2.025 1.760 - 2TET H30 80 2.661 2.243 1.857 - 2TET H31 81 2.254 2.202 1.740 - 2TET H32 82 2.497 2.414 1.931 - 2TET H33 83 2.203 2.399 1.929 - 2TET H34 84 2.350 2.573 1.810 - 2TET H35 85 2.302 2.452 1.703 - 2TET H36 86 2.478 2.496 1.710 - 2TET H37 87 2.242 1.898 1.859 - 2TET H38 88 2.127 1.930 2.083 - 3TET C45 89 2.305 2.341 2.089 - 3TET O5 90 2.413 2.313 2.133 - 3TET C46 91 2.191 2.360 2.177 - 3TET C47 92 2.057 2.344 2.129 - 3TET C48 93 1.944 2.375 2.205 - 3TET C49 94 1.969 2.416 2.341 - 3TET C50 95 1.859 2.474 2.428 - 3TET C51 96 1.833 2.441 2.564 - 3TET C52 97 1.731 2.503 2.626 - 3TET C53 98 1.655 2.604 2.570 - 3TET O6 99 1.564 2.667 2.648 - 3TET C54 100 1.456 2.724 2.588 - 3TET C55 101 1.686 2.646 2.432 - 3TET C56 102 1.777 2.573 2.364 - 3TET C57 103 1.903 2.338 2.641 - 3TET C58 104 1.937 2.371 2.775 - 3TET C59 105 1.996 2.267 2.856 - 3TET C60 106 2.027 2.145 2.796 - 3TET C61 107 2.002 2.116 2.663 - 3TET C62 108 1.938 2.213 2.590 - 3TET C63 109 2.033 1.979 2.608 - 3TET N3 110 2.136 1.977 2.501 - 3TET C64 111 1.909 1.908 2.561 - 3TET C65 112 2.099 2.423 2.386 - 3TET C66 113 2.208 2.391 2.308 - 3TET H39 114 2.024 2.302 2.034 - 3TET H40 115 1.846 2.353 2.165 - 3TET H41 116 1.695 2.464 2.721 - 3TET H42 117 1.380 2.741 2.665 - 3TET H43 118 1.417 2.655 2.512 - 3TET H44 119 1.474 2.821 2.543 - 3TET H45 120 1.627 2.728 2.392 - 3TET H46 121 1.794 2.593 2.258 - 3TET H47 122 1.919 2.468 2.820 - 3TET H48 123 2.010 2.292 2.960 - 3TET H49 124 2.075 2.065 2.853 - 3TET H50 125 1.910 2.185 2.490 - 3TET H51 126 2.079 1.920 2.688 - 3TET H52 127 2.105 2.003 2.407 - 3TET H53 128 1.878 1.955 2.467 - 3TET H54 129 1.832 1.921 2.638 - 3TET H55 130 1.930 1.803 2.538 - 3TET H56 131 2.127 2.458 2.485 - 3TET H57 132 2.308 2.404 2.350 - 4TET C67 133 2.264 1.930 2.509 - 4TET O7 134 2.317 1.908 2.622 - 4TET C68 135 2.345 1.903 2.389 - 4TET C69 136 2.317 1.968 2.266 - 4TET C70 137 2.396 1.940 2.160 - 4TET C71 138 2.493 1.837 2.159 - 4TET C72 139 2.569 1.793 2.042 - 4TET C73 140 2.713 1.798 2.046 - 4TET C74 141 2.791 1.727 1.948 - 4TET C75 142 2.727 1.661 1.842 - 4TET O8 143 2.788 1.587 1.742 - 4TET C76 144 2.919 1.546 1.766 - 4TET C77 145 2.586 1.668 1.837 - 4TET C78 146 2.511 1.742 1.928 - 4TET C79 147 2.790 1.879 2.137 - 4TET C80 148 2.909 1.831 2.195 - 4TET C81 149 2.974 1.911 2.287 - 4TET C82 150 2.931 2.043 2.316 - 4TET C83 151 2.822 2.089 2.255 - 4TET C84 152 2.753 2.009 2.174 - 4TET C85 153 2.767 2.226 2.290 - 4TET N4 154 2.638 2.213 2.366 - 4TET C86 155 2.747 2.315 2.161 - 4TET C87 156 2.521 1.775 2.278 - 4TET C88 157 2.453 1.815 2.395 - 4TET H58 158 2.249 2.051 2.254 - 4TET H59 159 2.385 2.002 2.070 - 4TET H60 160 2.899 1.725 1.957 - 4TET H61 161 2.984 1.633 1.772 - 4TET H62 162 2.957 1.490 1.679 - 4TET H63 163 2.931 1.486 1.856 - 4TET H64 164 2.539 1.609 1.759 - 4TET H65 165 2.403 1.734 1.921 - 4TET H66 166 2.949 1.733 2.174 - 4TET H67 167 3.067 1.871 2.326 - 4TET H68 168 2.980 2.113 2.383 - 4TET H69 169 2.662 2.046 2.127 - 4TET H70 170 2.843 2.281 2.347 - 4TET H71 171 2.553 2.211 2.309 - 4TET H72 172 2.669 2.278 2.093 - 4TET H73 173 2.841 2.322 2.107 - 4TET H74 174 2.710 2.416 2.181 - 4TET H75 175 2.597 1.698 2.286 - 4TET H76 176 2.484 1.769 2.489 - 5CAP C89 177 2.066 2.379 1.505 - 5CAP O9 178 1.938 2.381 1.570 - 5CAP H77 179 2.051 2.350 1.400 - 5CAP H78 180 2.139 2.307 1.546 - 5CAP H79 181 2.111 2.478 1.509 - 6CAP C90 182 2.496 2.420 2.724 - 6CAP C91 183 2.457 2.283 2.670 - 6CAP C92 184 2.307 2.263 2.675 - 6CAP C93 185 2.523 2.173 2.752 - 6CAP O10 186 2.492 2.269 2.528 - 6CAP C94 187 2.623 2.256 2.496 - 6CAP O11 188 2.719 2.293 2.564 - 6CAP H80 189 2.459 2.442 2.824 - 6CAP H81 190 2.446 2.488 2.655 - 6CAP H82 191 2.605 2.435 2.725 - 6CAP H83 192 2.266 2.240 2.775 - 6CAP H84 193 2.293 2.174 2.612 - 6CAP H85 194 2.247 2.345 2.638 - 6CAP H86 195 2.526 2.084 2.688 - 6CAP H87 196 2.625 2.201 2.782 - 6CAP H88 197 2.461 2.153 2.841 - 4.31838 4.31838 4.31838 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82600.0 - 197 - 1TET C1 1 1.242 2.336 1.570 - 1TET O1 2 1.127 2.377 1.550 - 1TET C2 3 1.255 2.209 1.648 - 1TET C3 4 1.386 2.143 1.662 - 1TET C4 5 1.407 2.023 1.738 - 1TET C5 6 1.295 1.969 1.804 - 1TET C6 7 1.311 1.854 1.900 - 1TET C7 8 1.398 1.852 2.014 - 1TET C8 9 1.394 1.741 2.101 - 1TET C9 10 1.313 1.631 2.081 - 1TET O2 11 1.317 1.530 2.165 - 1TET C10 12 1.233 1.409 2.151 - 1TET C11 13 1.236 1.632 1.960 - 1TET C12 14 1.228 1.743 1.881 - 1TET C13 15 1.474 1.968 2.061 - 1TET C14 16 1.407 2.089 2.071 - 1TET C15 17 1.468 2.196 2.130 - 1TET C16 18 1.599 2.186 2.164 - 1TET C17 19 1.672 2.066 2.149 - 1TET C18 20 1.603 1.955 2.098 - 1TET C19 21 1.813 2.051 2.201 - 1TET N1 22 1.921 2.079 2.102 - 1TET C20 23 1.833 1.914 2.268 - 1TET C21 24 1.170 2.028 1.786 - 1TET C22 25 1.151 2.148 1.714 - 1TET H1 26 1.476 2.182 1.616 - 1TET H2 27 1.509 1.985 1.743 - 1TET H3 28 1.452 1.742 2.192 - 1TET H4 29 1.257 1.337 2.230 - 1TET H5 30 1.253 1.365 2.054 - 1TET H6 31 1.127 1.437 2.149 - 1TET H7 32 1.164 1.553 1.939 - 1TET H8 33 1.159 1.742 1.798 - 1TET H9 34 1.300 2.101 2.050 - 1TET H10 35 1.413 2.289 2.142 - 1TET H11 36 1.647 2.269 2.215 - 1TET H12 37 1.647 1.856 2.092 - 1TET H13 38 1.827 2.122 2.283 - 1TET H14 39 1.933 2.011 2.027 - 1TET H15 40 1.925 1.925 2.326 - 1TET H16 41 1.851 1.836 2.192 - 1TET H17 42 1.748 1.887 2.331 - 1TET H18 43 1.085 1.981 1.835 - 1TET H19 44 1.051 2.188 1.695 - 2TET C23 45 1.968 2.208 2.078 - 2TET O3 46 1.970 2.291 2.167 - 2TET C24 47 2.040 2.238 1.954 - 2TET C25 48 2.081 2.371 1.922 - 2TET C26 49 2.155 2.401 1.806 - 2TET C27 50 2.178 2.301 1.710 - 2TET C28 51 2.260 2.334 1.587 - 2TET C29 52 2.366 2.247 1.550 - 2TET C30 53 2.427 2.270 1.427 - 2TET C31 54 2.379 2.365 1.332 - 2TET O4 55 2.451 2.378 1.216 - 2TET C32 56 2.414 2.481 1.121 - 2TET C33 57 2.280 2.452 1.374 - 2TET C34 58 2.217 2.434 1.497 - 2TET C35 59 2.428 2.148 1.639 - 2TET C36 60 2.449 2.014 1.594 - 2TET C37 61 2.511 1.921 1.678 - 2TET C38 62 2.561 1.958 1.800 - 2TET C39 63 2.537 2.089 1.849 - 2TET C40 64 2.467 2.180 1.770 - 2TET C41 65 2.593 2.134 1.980 - 2TET N2 66 2.512 2.239 2.044 - 2TET C42 67 2.734 2.184 1.965 - 2TET C43 68 2.133 2.170 1.738 - 2TET C44 69 2.068 2.141 1.858 - 2TET H20 70 2.067 2.451 1.992 - 2TET H21 71 2.190 2.502 1.789 - 2TET H22 72 2.501 2.199 1.393 - 2TET H23 73 2.453 2.576 1.157 - 2TET H24 74 2.307 2.482 1.099 - 2TET H25 75 2.451 2.462 1.020 - 2TET H26 76 2.255 2.531 1.303 - 2TET H27 77 2.147 2.510 1.530 - 2TET H28 78 2.421 1.978 1.496 - 2TET H29 79 2.528 1.823 1.633 - 2TET H30 80 2.627 1.894 1.858 - 2TET H31 81 2.454 2.284 1.798 - 2TET H32 82 2.587 2.056 2.056 - 2TET H33 83 2.482 2.311 1.979 - 2TET H34 84 2.810 2.105 1.955 - 2TET H35 85 2.765 2.230 2.059 - 2TET H36 86 2.743 2.253 1.882 - 2TET H37 87 2.149 2.089 1.669 - 2TET H38 88 2.038 2.039 1.876 - 3TET C45 89 2.503 2.275 2.176 - 3TET O5 90 2.561 2.209 2.261 - 3TET C46 91 2.429 2.395 2.209 - 3TET C47 92 2.360 2.464 2.111 - 3TET C48 93 2.284 2.576 2.150 - 3TET C49 94 2.279 2.627 2.280 - 3TET C50 95 2.209 2.752 2.311 - 3TET C51 96 2.114 2.772 2.415 - 3TET C52 97 2.046 2.892 2.420 - 3TET C53 98 2.059 2.992 2.321 - 3TET O6 99 1.983 3.111 2.313 - 3TET C54 100 1.867 3.118 2.391 - 3TET C55 101 2.163 2.974 2.227 - 3TET C56 102 2.228 2.850 2.218 - 3TET C57 103 2.086 2.672 2.517 - 3TET C58 104 2.098 2.705 2.652 - 3TET C59 105 2.066 2.615 2.750 - 3TET C60 106 2.007 2.495 2.716 - 3TET C61 107 1.997 2.455 2.580 - 3TET C62 108 2.043 2.544 2.486 - 3TET C63 109 1.942 2.325 2.549 - 3TET N3 110 2.030 2.258 2.455 - 3TET C64 111 1.797 2.325 2.492 - 3TET C65 112 2.345 2.549 2.380 - 3TET C66 113 2.422 2.438 2.344 - 3TET H39 114 2.365 2.432 2.008 - 3TET H40 115 2.227 2.627 2.072 - 3TET H41 116 1.969 2.905 2.496 - 3TET H42 117 1.797 3.041 2.357 - 3TET H43 118 1.822 3.217 2.381 - 3TET H44 119 1.896 3.109 2.496 - 3TET H45 120 2.174 3.046 2.147 - 3TET H46 121 2.299 2.832 2.138 - 3TET H47 122 2.136 2.802 2.684 - 3TET H48 123 2.088 2.633 2.856 - 3TET H49 124 1.959 2.430 2.789 - 3TET H50 125 2.037 2.517 2.381 - 3TET H51 126 1.937 2.265 2.641 - 3TET H52 127 2.020 2.272 2.355 - 3TET H53 128 1.765 2.222 2.474 - 3TET H54 129 1.797 2.380 2.398 - 3TET H55 130 1.726 2.372 2.560 - 3TET H56 131 2.332 2.573 2.486 - 3TET H57 132 2.460 2.378 2.426 - 4TET C67 133 2.102 2.145 2.489 - 4TET O7 134 2.097 2.106 2.607 - 4TET C68 135 2.183 2.068 2.400 - 4TET C69 136 2.222 2.115 2.271 - 4TET C70 137 2.276 2.028 2.177 - 4TET C71 138 2.307 1.896 2.210 - 4TET C72 139 2.361 1.801 2.106 - 4TET C73 140 2.474 1.722 2.122 - 4TET C74 141 2.516 1.635 2.017 - 4TET C75 142 2.450 1.641 1.895 - 4TET O8 143 2.479 1.568 1.786 - 4TET C76 144 2.583 1.463 1.796 - 4TET C77 145 2.341 1.729 1.885 - 4TET C78 146 2.300 1.806 1.986 - 4TET C79 147 2.555 1.715 2.245 - 4TET C80 148 2.576 1.594 2.315 - 4TET C81 149 2.641 1.599 2.437 - 4TET C82 150 2.687 1.718 2.491 - 4TET C83 151 2.665 1.839 2.425 - 4TET C84 152 2.598 1.835 2.299 - 4TET C85 153 2.720 1.961 2.483 - 4TET N4 154 2.619 2.064 2.499 - 4TET C86 155 2.837 2.005 2.394 - 4TET C87 156 2.280 1.850 2.334 - 4TET C88 157 2.219 1.933 2.434 - 4TET H58 158 2.196 2.215 2.240 - 4TET H59 159 2.301 2.068 2.079 - 4TET H60 160 2.607 1.577 2.032 - 4TET H61 161 2.589 1.418 1.697 - 4TET H62 162 2.549 1.390 1.871 - 4TET H63 163 2.682 1.498 1.827 - 4TET H64 164 2.282 1.730 1.795 - 4TET H65 165 2.208 1.863 1.989 - 4TET H66 166 2.544 1.498 2.274 - 4TET H67 167 2.666 1.508 2.491 - 4TET H68 168 2.750 1.715 2.580 - 4TET H69 169 2.588 1.928 2.245 - 4TET H70 170 2.769 1.933 2.576 - 4TET H71 171 2.582 2.112 2.417 - 4TET H72 172 2.896 2.080 2.447 - 4TET H73 173 2.809 2.041 2.295 - 4TET H74 174 2.901 1.917 2.378 - 4TET H75 175 2.291 1.748 2.368 - 4TET H76 176 2.182 1.896 2.528 - 5CAP C89 177 1.348 2.534 1.480 - 5CAP O9 178 1.357 2.402 1.543 - 5CAP H77 179 1.294 2.522 1.385 - 5CAP H78 180 1.447 2.568 1.448 - 5CAP H79 181 1.294 2.610 1.538 - 6CAP C90 182 2.572 2.271 2.853 - 6CAP C91 183 2.457 2.252 2.759 - 6CAP C92 184 2.388 2.385 2.723 - 6CAP C93 185 2.345 2.167 2.831 - 6CAP O10 186 2.502 2.207 2.632 - 6CAP C94 187 2.553 2.087 2.618 - 6CAP O11 188 2.564 1.999 2.700 - 6CAP H80 189 2.612 2.177 2.892 - 6CAP H81 190 2.539 2.327 2.942 - 6CAP H82 191 2.647 2.326 2.796 - 6CAP H83 192 2.357 2.432 2.817 - 6CAP H84 193 2.302 2.372 2.657 - 6CAP H85 194 2.453 2.456 2.672 - 6CAP H86 195 2.383 2.074 2.874 - 6CAP H87 196 2.302 2.219 2.918 - 6CAP H88 197 2.265 2.142 2.761 - 4.32169 4.32169 4.32169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 83000.0 - 197 - 1TET C1 1 1.443 2.518 1.752 - 1TET O1 2 1.358 2.573 1.684 - 1TET C2 3 1.430 2.370 1.767 - 1TET C3 4 1.537 2.298 1.821 - 1TET C4 5 1.534 2.163 1.842 - 1TET C5 6 1.419 2.088 1.803 - 1TET C6 7 1.419 1.944 1.819 - 1TET C7 8 1.456 1.881 1.941 - 1TET C8 9 1.472 1.737 1.947 - 1TET C9 10 1.457 1.663 1.826 - 1TET O2 11 1.492 1.530 1.828 - 1TET C10 12 1.481 1.449 1.707 - 1TET C11 13 1.408 1.727 1.715 - 1TET C12 14 1.392 1.863 1.708 - 1TET C13 15 1.486 1.953 2.062 - 1TET C14 16 1.386 2.034 2.117 - 1TET C15 17 1.435 2.118 2.222 - 1TET C16 18 1.559 2.095 2.285 - 1TET C17 19 1.641 1.993 2.239 - 1TET C18 20 1.602 1.925 2.125 - 1TET C19 21 1.788 1.993 2.283 - 1TET N1 22 1.871 2.027 2.167 - 1TET C20 23 1.835 1.852 2.329 - 1TET C21 24 1.312 2.152 1.736 - 1TET C22 25 1.316 2.296 1.729 - 1TET H1 26 1.625 2.348 1.858 - 1TET H2 27 1.619 2.112 1.886 - 1TET H3 28 1.494 1.684 2.038 - 1TET H4 29 1.376 1.442 1.680 - 1TET H5 30 1.512 1.346 1.727 - 1TET H6 31 1.532 1.498 1.624 - 1TET H7 32 1.384 1.673 1.624 - 1TET H8 33 1.351 1.905 1.618 - 1TET H9 34 1.290 2.041 2.066 - 1TET H10 35 1.383 2.205 2.260 - 1TET H11 36 1.601 2.158 2.363 - 1TET H12 37 1.662 1.845 2.085 - 1TET H13 38 1.804 2.061 2.367 - 1TET H14 39 1.858 1.975 2.080 - 1TET H15 40 1.940 1.857 2.357 - 1TET H16 41 1.835 1.776 2.250 - 1TET H17 42 1.774 1.813 2.411 - 1TET H18 43 1.231 2.083 1.714 - 1TET H19 44 1.228 2.347 1.692 - 2TET C23 45 1.932 2.151 2.150 - 2TET O3 46 1.947 2.232 2.241 - 2TET C24 47 1.982 2.178 2.015 - 2TET C25 48 1.987 2.310 1.973 - 2TET C26 49 2.029 2.338 1.844 - 2TET C27 50 2.079 2.238 1.760 - 2TET C28 51 2.122 2.270 1.620 - 2TET C29 52 2.241 2.223 1.568 - 2TET C30 53 2.258 2.226 1.428 - 2TET C31 54 2.170 2.296 1.351 - 2TET O4 55 2.175 2.303 1.213 - 2TET C32 56 2.301 2.273 1.157 - 2TET C33 57 2.057 2.364 1.406 - 2TET C34 58 2.033 2.349 1.541 - 2TET C35 59 2.345 2.145 1.642 - 2TET C36 60 2.386 2.018 1.600 - 2TET C37 61 2.485 1.945 1.666 - 2TET C38 62 2.548 2.003 1.781 - 2TET C39 63 2.502 2.126 1.828 - 2TET C40 64 2.408 2.198 1.751 - 2TET C41 65 2.552 2.185 1.958 - 2TET N2 66 2.458 2.276 2.021 - 2TET C42 67 2.679 2.250 1.930 - 2TET C43 68 2.080 2.105 1.806 - 2TET C44 69 2.030 2.075 1.932 - 2TET H20 70 1.945 2.379 2.046 - 2TET H21 71 2.029 2.442 1.815 - 2TET H22 72 2.345 2.172 1.389 - 2TET H23 73 2.328 2.168 1.170 - 2TET H24 74 2.370 2.336 1.213 - 2TET H25 75 2.303 2.292 1.050 - 2TET H26 76 1.993 2.433 1.352 - 2TET H27 77 1.938 2.380 1.584 - 2TET H28 78 2.341 1.965 1.518 - 2TET H29 79 2.525 1.855 1.621 - 2TET H30 80 2.636 1.953 1.822 - 2TET H31 81 2.373 2.296 1.782 - 2TET H32 82 2.567 2.102 2.027 - 2TET H33 83 2.392 2.326 1.961 - 2TET H34 84 2.740 2.186 1.864 - 2TET H35 85 2.734 2.280 2.019 - 2TET H36 86 2.674 2.344 1.874 - 2TET H37 87 2.108 2.017 1.750 - 2TET H38 88 2.023 1.973 1.968 - 3TET C45 89 2.457 2.302 2.156 - 3TET O5 90 2.537 2.244 2.236 - 3TET C46 91 2.367 2.399 2.210 - 3TET C47 92 2.265 2.440 2.123 - 3TET C48 93 2.167 2.535 2.163 - 3TET C49 94 2.170 2.582 2.294 - 3TET C50 95 2.086 2.693 2.335 - 3TET C51 96 2.024 2.708 2.466 - 3TET C52 97 1.953 2.824 2.494 - 3TET C53 98 1.923 2.920 2.395 - 3TET O6 99 1.847 3.025 2.441 - 3TET C54 100 1.813 3.125 2.348 - 3TET C55 101 1.977 2.906 2.267 - 3TET C56 102 2.062 2.798 2.244 - 3TET C57 103 2.028 2.604 2.571 - 3TET C58 104 2.070 2.644 2.699 - 3TET C59 105 2.064 2.548 2.803 - 3TET C60 106 2.033 2.414 2.777 - 3TET C61 107 1.997 2.376 2.646 - 3TET C62 108 1.991 2.468 2.543 - 3TET C63 109 1.971 2.226 2.626 - 3TET N3 110 2.049 2.166 2.518 - 3TET C64 111 1.818 2.207 2.610 - 3TET C65 112 2.270 2.534 2.379 - 3TET C66 113 2.365 2.446 2.339 - 3TET H39 114 2.261 2.409 2.020 - 3TET H40 115 2.091 2.567 2.094 - 3TET H41 116 1.909 2.841 2.591 - 3TET H42 117 1.758 3.208 2.396 - 3TET H43 118 1.750 3.086 2.268 - 3TET H44 119 1.904 3.168 2.304 - 3TET H45 120 1.957 2.985 2.196 - 3TET H46 121 2.117 2.799 2.151 - 3TET H47 122 2.093 2.746 2.727 - 3TET H48 123 2.088 2.568 2.907 - 3TET H49 124 2.028 2.344 2.860 - 3TET H50 125 1.952 2.434 2.447 - 3TET H51 126 1.997 2.168 2.715 - 3TET H52 127 2.024 2.202 2.426 - 3TET H53 128 1.791 2.104 2.631 - 3TET H54 129 1.794 2.227 2.504 - 3TET H55 130 1.764 2.276 2.674 - 3TET H56 131 2.274 2.572 2.482 - 3TET H57 132 2.428 2.409 2.419 - 4TET C67 133 2.121 2.049 2.525 - 4TET O7 134 2.121 1.990 2.631 - 4TET C68 135 2.186 1.987 2.412 - 4TET C69 136 2.205 2.054 2.290 - 4TET C70 137 2.276 1.996 2.187 - 4TET C71 138 2.334 1.865 2.201 - 4TET C72 139 2.401 1.798 2.083 - 4TET C73 140 2.532 1.760 2.080 - 4TET C74 141 2.570 1.693 1.965 - 4TET C75 142 2.491 1.669 1.854 - 4TET O8 143 2.544 1.592 1.757 - 4TET C76 144 2.469 1.566 1.638 - 4TET C77 145 2.360 1.718 1.856 - 4TET C78 146 2.319 1.783 1.974 - 4TET C79 147 2.632 1.784 2.190 - 4TET C80 148 2.705 1.674 2.221 - 4TET C81 149 2.805 1.681 2.319 - 4TET C82 150 2.831 1.802 2.390 - 4TET C83 151 2.753 1.918 2.355 - 4TET C84 152 2.653 1.909 2.252 - 4TET C85 153 2.783 2.052 2.425 - 4TET N4 154 2.664 2.109 2.482 - 4TET C86 155 2.838 2.155 2.335 - 4TET C87 156 2.318 1.799 2.318 - 4TET C88 157 2.248 1.863 2.426 - 4TET H58 158 2.162 2.153 2.279 - 4TET H59 159 2.284 2.045 2.091 - 4TET H60 160 2.672 1.657 1.962 - 4TET H61 161 2.514 1.491 1.571 - 4TET H62 162 2.459 1.660 1.584 - 4TET H63 163 2.369 1.535 1.666 - 4TET H64 164 2.279 1.706 1.786 - 4TET H65 165 2.219 1.822 1.991 - 4TET H66 166 2.695 1.577 2.173 - 4TET H67 167 2.871 1.600 2.348 - 4TET H68 168 2.908 1.807 2.465 - 4TET H69 169 2.589 1.992 2.222 - 4TET H70 170 2.846 2.028 2.511 - 4TET H71 171 2.590 2.136 2.417 - 4TET H72 172 2.940 2.139 2.298 - 4TET H73 173 2.844 2.248 2.391 - 4TET H74 174 2.774 2.170 2.247 - 4TET H75 175 2.351 1.696 2.328 - 4TET H76 176 2.234 1.798 2.512 - 5CAP C89 177 1.551 2.718 1.804 - 5CAP O9 178 1.544 2.579 1.822 - 5CAP H77 179 1.565 2.750 1.700 - 5CAP H78 180 1.627 2.776 1.858 - 5CAP H79 181 1.458 2.765 1.837 - 6CAP C90 182 2.557 2.332 2.817 - 6CAP C91 183 2.457 2.243 2.750 - 6CAP C92 184 2.334 2.325 2.723 - 6CAP C93 185 2.422 2.134 2.854 - 6CAP O10 186 2.506 2.185 2.622 - 6CAP C94 187 2.625 2.129 2.609 - 6CAP O11 188 2.696 2.091 2.703 - 6CAP H80 189 2.517 2.368 2.913 - 6CAP H81 190 2.576 2.419 2.754 - 6CAP H82 191 2.653 2.283 2.839 - 6CAP H83 192 2.285 2.377 2.806 - 6CAP H84 193 2.259 2.257 2.680 - 6CAP H85 194 2.335 2.395 2.640 - 6CAP H86 195 2.500 2.058 2.862 - 6CAP H87 196 2.398 2.182 2.950 - 6CAP H88 197 2.338 2.073 2.818 - 4.31775 4.31775 4.31775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84000.0 - 197 - 1TET C1 1 1.110 2.313 1.724 - 1TET O1 2 0.992 2.299 1.691 - 1TET C2 3 1.192 2.186 1.737 - 1TET C3 4 1.331 2.198 1.753 - 1TET C4 5 1.413 2.079 1.758 - 1TET C5 6 1.350 1.952 1.743 - 1TET C6 7 1.423 1.827 1.755 - 1TET C7 8 1.505 1.794 1.865 - 1TET C8 9 1.569 1.668 1.862 - 1TET C9 10 1.563 1.581 1.751 - 1TET O2 11 1.627 1.459 1.740 - 1TET C10 12 1.643 1.388 1.861 - 1TET C11 13 1.487 1.620 1.641 - 1TET C12 14 1.419 1.739 1.647 - 1TET C13 15 1.516 1.872 1.989 - 1TET C14 16 1.411 1.923 2.059 - 1TET C15 17 1.422 1.998 2.176 - 1TET C16 18 1.546 2.026 2.224 - 1TET C17 19 1.660 1.982 2.157 - 1TET C18 20 1.641 1.898 2.041 - 1TET C19 21 1.802 2.017 2.214 - 1TET N1 22 1.883 2.067 2.106 - 1TET C20 23 1.877 1.900 2.282 - 1TET C21 24 1.209 1.950 1.719 - 1TET C22 25 1.133 2.061 1.713 - 1TET H1 26 1.376 2.293 1.780 - 1TET H2 27 1.519 2.089 1.779 - 1TET H3 28 1.621 1.641 1.953 - 1TET H4 29 1.559 1.404 1.930 - 1TET H5 30 1.737 1.410 1.912 - 1TET H6 31 1.645 1.283 1.833 - 1TET H7 32 1.483 1.561 1.550 - 1TET H8 33 1.363 1.764 1.557 - 1TET H9 34 1.315 1.917 2.008 - 1TET H10 35 1.338 2.047 2.223 - 1TET H11 36 1.551 2.089 2.312 - 1TET H12 37 1.731 1.864 1.989 - 1TET H13 38 1.784 2.094 2.289 - 1TET H14 39 1.881 2.006 2.024 - 1TET H15 40 1.882 1.802 2.231 - 1TET H16 41 1.818 1.878 2.370 - 1TET H17 42 1.981 1.920 2.310 - 1TET H18 43 1.156 1.856 1.708 - 1TET H19 44 1.025 2.053 1.710 - 2TET C23 45 1.949 2.186 2.105 - 2TET O3 46 1.951 2.254 2.205 - 2TET C24 47 2.017 2.229 1.979 - 2TET C25 48 2.045 2.363 1.953 - 2TET C26 49 2.107 2.397 1.834 - 2TET C27 50 2.141 2.304 1.739 - 2TET C28 51 2.208 2.347 1.614 - 2TET C29 52 2.334 2.292 1.574 - 2TET C30 53 2.395 2.334 1.451 - 2TET C31 54 2.335 2.429 1.372 - 2TET O4 55 2.400 2.465 1.258 - 2TET C32 56 2.317 2.499 1.146 - 2TET C33 57 2.211 2.485 1.417 - 2TET C34 58 2.147 2.445 1.535 - 2TET C35 59 2.403 2.190 1.654 - 2TET C36 60 2.406 2.054 1.615 - 2TET C37 61 2.470 1.958 1.691 - 2TET C38 62 2.536 1.996 1.810 - 2TET C39 63 2.531 2.131 1.855 - 2TET C40 64 2.467 2.223 1.773 - 2TET C41 65 2.589 2.173 1.989 - 2TET N2 66 2.484 2.256 2.049 - 2TET C42 67 2.716 2.248 1.959 - 2TET C43 68 2.106 2.170 1.762 - 2TET C44 69 2.045 2.134 1.880 - 2TET H20 70 2.027 2.442 2.024 - 2TET H21 71 2.137 2.501 1.821 - 2TET H22 72 2.492 2.289 1.431 - 2TET H23 73 2.218 2.454 1.160 - 2TET H24 74 2.357 2.451 1.056 - 2TET H25 75 2.308 2.606 1.126 - 2TET H26 76 2.164 2.566 1.365 - 2TET H27 77 2.054 2.494 1.558 - 2TET H28 78 2.363 2.024 1.521 - 2TET H29 79 2.482 1.852 1.666 - 2TET H30 80 2.578 1.915 1.868 - 2TET H31 81 2.469 2.330 1.794 - 2TET H32 82 2.618 2.090 2.054 - 2TET H33 83 2.431 2.317 1.987 - 2TET H34 84 2.778 2.182 1.897 - 2TET H35 85 2.771 2.266 2.052 - 2TET H36 86 2.693 2.341 1.907 - 2TET H37 87 2.121 2.096 1.684 - 2TET H38 88 2.029 2.027 1.890 - 3TET C45 89 2.480 2.300 2.181 - 3TET O5 90 2.548 2.245 2.268 - 3TET C46 91 2.402 2.416 2.222 - 3TET C47 92 2.311 2.473 2.135 - 3TET C48 93 2.232 2.587 2.179 - 3TET C49 94 2.234 2.632 2.318 - 3TET C50 95 2.156 2.751 2.357 - 3TET C51 96 2.085 2.764 2.482 - 3TET C52 97 2.025 2.888 2.514 - 3TET C53 98 2.022 2.992 2.423 - 3TET O6 99 1.956 3.107 2.463 - 3TET C54 100 1.893 3.182 2.362 - 3TET C55 101 2.096 2.983 2.301 - 3TET C56 102 2.159 2.863 2.276 - 3TET C57 103 2.070 2.652 2.577 - 3TET C58 104 2.117 2.667 2.708 - 3TET C59 105 2.104 2.563 2.796 - 3TET C60 106 2.050 2.438 2.757 - 3TET C61 107 1.999 2.422 2.629 - 3TET C62 108 2.012 2.529 2.536 - 3TET C63 109 1.931 2.292 2.591 - 3TET N3 110 2.018 2.216 2.507 - 3TET C64 111 1.786 2.310 2.526 - 3TET C65 112 2.325 2.571 2.399 - 3TET C66 113 2.404 2.465 2.354 - 3TET H39 114 2.299 2.432 2.036 - 3TET H40 115 2.164 2.633 2.108 - 3TET H41 116 1.984 2.905 2.612 - 3TET H42 117 1.808 3.236 2.404 - 3TET H43 118 1.857 3.114 2.284 - 3TET H44 119 1.964 3.250 2.314 - 3TET H45 120 2.100 3.059 2.223 - 3TET H46 121 2.218 2.864 2.185 - 3TET H47 122 2.170 2.756 2.742 - 3TET H48 123 2.140 2.575 2.898 - 3TET H49 124 2.049 2.358 2.830 - 3TET H50 125 1.968 2.529 2.437 - 3TET H51 126 1.913 2.234 2.683 - 3TET H52 127 2.007 2.232 2.407 - 3TET H53 128 1.726 2.219 2.535 - 3TET H54 129 1.789 2.353 2.425 - 3TET H55 130 1.731 2.389 2.579 - 3TET H56 131 2.326 2.596 2.505 - 3TET H57 132 2.477 2.418 2.418 - 4TET C67 133 2.105 2.113 2.543 - 4TET O7 134 2.110 2.078 2.659 - 4TET C68 135 2.186 2.046 2.437 - 4TET C69 136 2.208 2.101 2.313 - 4TET C70 137 2.269 2.037 2.208 - 4TET C71 138 2.309 1.900 2.224 - 4TET C72 139 2.357 1.821 2.113 - 4TET C73 140 2.476 1.735 2.115 - 4TET C74 141 2.501 1.661 2.003 - 4TET C75 142 2.413 1.655 1.894 - 4TET O8 143 2.458 1.575 1.792 - 4TET C76 144 2.364 1.512 1.697 - 4TET C77 145 2.296 1.733 1.905 - 4TET C78 146 2.262 1.814 2.010 - 4TET C79 147 2.579 1.733 2.225 - 4TET C80 148 2.636 1.617 2.279 - 4TET C81 149 2.738 1.621 2.371 - 4TET C82 150 2.773 1.744 2.431 - 4TET C83 151 2.713 1.860 2.387 - 4TET C84 152 2.619 1.855 2.281 - 4TET C85 153 2.753 1.985 2.451 - 4TET N4 154 2.637 2.068 2.495 - 4TET C86 155 2.828 2.067 2.345 - 4TET C87 156 2.301 1.846 2.352 - 4TET C88 157 2.232 1.915 2.459 - 4TET H58 158 2.173 2.203 2.299 - 4TET H59 159 2.283 2.086 2.113 - 4TET H60 160 2.593 1.603 1.997 - 4TET H61 161 2.382 1.556 1.598 - 4TET H62 162 2.261 1.536 1.724 - 4TET H63 163 2.375 1.404 1.691 - 4TET H64 164 2.224 1.735 1.825 - 4TET H65 165 2.170 1.869 2.024 - 4TET H66 166 2.597 1.523 2.243 - 4TET H67 167 2.795 1.537 2.409 - 4TET H68 168 2.855 1.756 2.503 - 4TET H69 169 2.576 1.948 2.246 - 4TET H70 170 2.816 1.961 2.538 - 4TET H71 171 2.601 2.140 2.433 - 4TET H72 172 2.916 2.006 2.321 - 4TET H73 173 2.867 2.155 2.397 - 4TET H74 174 2.780 2.099 2.252 - 4TET H75 175 2.333 1.743 2.365 - 4TET H76 176 2.206 1.857 2.547 - 5CAP C89 177 1.100 2.547 1.723 - 5CAP O9 178 1.172 2.430 1.761 - 5CAP H77 179 1.168 2.632 1.735 - 5CAP H78 180 1.016 2.575 1.787 - 5CAP H79 181 1.066 2.550 1.619 - 6CAP C90 182 2.616 2.315 2.834 - 6CAP C91 183 2.492 2.258 2.770 - 6CAP C92 184 2.389 2.372 2.755 - 6CAP C93 185 2.423 2.155 2.861 - 6CAP O10 186 2.530 2.204 2.641 - 6CAP C94 187 2.607 2.094 2.626 - 6CAP O11 188 2.646 2.021 2.716 - 6CAP H80 189 2.678 2.361 2.757 - 6CAP H81 190 2.677 2.239 2.882 - 6CAP H82 191 2.593 2.397 2.903 - 6CAP H83 192 2.294 2.339 2.712 - 6CAP H84 193 2.439 2.440 2.685 - 6CAP H85 194 2.379 2.431 2.846 - 6CAP H86 195 2.353 2.096 2.800 - 6CAP H87 196 2.495 2.091 2.914 - 6CAP H88 197 2.364 2.210 2.935 - 4.31494 4.31494 4.31494 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 85600.0 - 197 - 1TET C1 1 1.982 2.377 1.722 - 1TET O1 2 2.067 2.424 1.802 - 1TET C2 3 1.837 2.372 1.761 - 1TET C3 4 1.740 2.312 1.680 - 1TET C4 5 1.611 2.299 1.732 - 1TET C5 6 1.572 2.368 1.845 - 1TET C6 7 1.427 2.386 1.873 - 1TET C7 8 1.360 2.365 1.999 - 1TET C8 9 1.223 2.392 2.003 - 1TET C9 10 1.146 2.434 1.890 - 1TET O2 11 1.011 2.442 1.889 - 1TET C10 12 0.935 2.441 2.006 - 1TET C11 13 1.215 2.457 1.773 - 1TET C12 14 1.351 2.432 1.762 - 1TET C13 15 1.433 2.328 2.115 - 1TET C14 16 1.404 2.395 2.237 - 1TET C15 17 1.464 2.356 2.356 - 1TET C16 18 1.551 2.241 2.354 - 1TET C17 19 1.578 2.175 2.234 - 1TET C18 20 1.518 2.214 2.116 - 1TET C19 21 1.657 2.045 2.230 - 1TET N1 22 1.746 2.036 2.116 - 1TET C20 23 1.565 1.914 2.239 - 1TET C21 24 1.669 2.430 1.924 - 1TET C22 25 1.801 2.433 1.881 - 1TET H1 26 1.762 2.276 1.581 - 1TET H2 27 1.544 2.242 1.669 - 1TET H3 28 1.176 2.376 2.099 - 1TET H4 29 0.828 2.449 1.982 - 1TET H5 30 0.959 2.528 2.068 - 1TET H6 31 0.957 2.351 2.064 - 1TET H7 32 1.155 2.481 1.687 - 1TET H8 33 1.396 2.445 1.664 - 1TET H9 34 1.334 2.477 2.229 - 1TET H10 35 1.425 2.391 2.451 - 1TET H11 36 1.587 2.187 2.440 - 1TET H12 37 1.540 2.171 2.019 - 1TET H13 38 1.714 2.038 2.323 - 1TET H14 39 1.706 2.056 2.025 - 1TET H15 40 1.499 1.928 2.326 - 1TET H16 41 1.616 1.818 2.240 - 1TET H17 42 1.495 1.914 2.155 - 1TET H18 43 1.647 2.478 2.019 - 1TET H19 44 1.872 2.483 1.946 - 2TET C23 45 1.883 2.003 2.123 - 2TET O3 46 1.928 1.967 2.232 - 2TET C24 47 1.956 2.000 1.990 - 2TET C25 48 1.889 2.044 1.868 - 2TET C26 49 1.961 2.038 1.746 - 2TET C27 50 2.077 1.965 1.737 - 2TET C28 51 2.139 1.940 1.604 - 2TET C29 52 2.279 1.951 1.575 - 2TET C30 53 2.327 1.916 1.450 - 2TET C31 54 2.248 1.872 1.346 - 2TET O4 55 2.301 1.852 1.221 - 2TET C32 56 2.223 1.789 1.117 - 2TET C33 57 2.107 1.861 1.377 - 2TET C34 58 2.054 1.895 1.502 - 2TET C35 59 2.382 2.004 1.671 - 2TET C36 60 2.508 1.937 1.686 - 2TET C37 61 2.599 1.996 1.778 - 2TET C38 62 2.571 2.119 1.847 - 2TET C39 63 2.452 2.179 1.829 - 2TET C40 64 2.357 2.117 1.748 - 2TET C41 65 2.422 2.316 1.892 - 2TET N2 66 2.312 2.301 1.979 - 2TET C42 67 2.400 2.425 1.788 - 2TET C43 68 2.135 1.907 1.854 - 2TET C44 69 2.074 1.927 1.975 - 2TET H20 70 1.791 2.091 1.869 - 2TET H21 71 1.911 2.091 1.666 - 2TET H22 72 2.432 1.940 1.439 - 2TET H23 73 2.277 1.787 1.021 - 2TET H24 74 2.129 1.842 1.098 - 2TET H25 75 2.208 1.685 1.149 - 2TET H26 76 2.035 1.838 1.298 - 2TET H27 77 1.949 1.889 1.524 - 2TET H28 78 2.526 1.843 1.634 - 2TET H29 79 2.695 1.946 1.788 - 2TET H30 80 2.640 2.163 1.917 - 2TET H31 81 2.264 2.173 1.735 - 2TET H32 82 2.502 2.359 1.952 - 2TET H33 83 2.222 2.317 1.934 - 2TET H34 84 2.314 2.407 1.722 - 2TET H35 85 2.491 2.443 1.729 - 2TET H36 86 2.375 2.521 1.832 - 2TET H37 87 2.225 1.847 1.842 - 2TET H38 88 2.115 1.865 2.055 - 3TET C45 89 2.319 2.289 2.116 - 3TET O5 90 2.434 2.289 2.169 - 3TET C46 91 2.193 2.311 2.193 - 3TET C47 92 2.069 2.312 2.132 - 3TET C48 93 1.956 2.347 2.202 - 3TET C49 94 1.962 2.389 2.340 - 3TET C50 95 1.837 2.445 2.409 - 3TET C51 96 1.799 2.418 2.545 - 3TET C52 97 1.691 2.481 2.600 - 3TET C53 98 1.622 2.585 2.538 - 3TET O6 99 1.531 2.646 2.618 - 3TET C54 100 1.472 2.768 2.573 - 3TET C55 101 1.658 2.611 2.406 - 3TET C56 102 1.760 2.538 2.340 - 3TET C57 103 1.879 2.322 2.628 - 3TET C58 104 1.908 2.356 2.765 - 3TET C59 105 1.962 2.265 2.846 - 3TET C60 106 1.998 2.141 2.799 - 3TET C61 107 1.973 2.104 2.663 - 3TET C62 108 1.911 2.195 2.584 - 3TET C63 109 2.013 1.964 2.605 - 3TET N3 110 2.121 1.978 2.508 - 3TET C64 111 1.901 1.888 2.534 - 3TET C65 112 2.086 2.390 2.400 - 3TET C66 113 2.199 2.348 2.330 - 3TET H39 114 2.052 2.278 2.030 - 3TET H40 115 1.862 2.343 2.148 - 3TET H41 116 1.661 2.456 2.703 - 3TET H42 117 1.435 2.829 2.656 - 3TET H43 118 1.388 2.748 2.506 - 3TET H44 119 1.541 2.827 2.512 - 3TET H45 120 1.597 2.685 2.354 - 3TET H46 121 1.785 2.563 2.238 - 3TET H47 122 1.883 2.451 2.811 - 3TET H48 123 1.989 2.296 2.947 - 3TET H49 124 2.046 2.074 2.869 - 3TET H50 125 1.881 2.164 2.485 - 3TET H51 126 2.047 1.904 2.691 - 3TET H52 127 2.095 2.012 2.416 - 3TET H53 128 1.832 1.863 2.617 - 3TET H54 129 1.935 1.792 2.495 - 3TET H55 130 1.848 1.951 2.462 - 3TET H56 131 2.102 2.428 2.501 - 3TET H57 132 2.302 2.350 2.365 - 4TET C67 133 2.255 1.936 2.524 - 4TET O7 134 2.282 1.888 2.635 - 4TET C68 135 2.347 1.924 2.406 - 4TET C69 136 2.309 1.950 2.271 - 4TET C70 137 2.400 1.927 2.165 - 4TET C71 138 2.527 1.871 2.194 - 4TET C72 139 2.615 1.833 2.082 - 4TET C73 140 2.756 1.850 2.076 - 4TET C74 141 2.830 1.790 1.975 - 4TET C75 142 2.773 1.703 1.891 - 4TET O8 143 2.857 1.641 1.805 - 4TET C76 144 2.811 1.598 1.675 - 4TET C77 145 2.631 1.681 1.898 - 4TET C78 146 2.555 1.744 1.993 - 4TET C79 147 2.829 1.956 2.155 - 4TET C80 148 2.971 1.946 2.186 - 4TET C81 149 3.036 2.039 2.262 - 4TET C82 150 2.968 2.150 2.302 - 4TET C83 151 2.832 2.170 2.274 - 4TET C84 152 2.761 2.069 2.193 - 4TET C85 153 2.766 2.303 2.313 - 4TET N4 154 2.633 2.278 2.376 - 4TET C86 155 2.765 2.399 2.193 - 4TET C87 156 2.565 1.853 2.322 - 4TET C88 157 2.474 1.876 2.424 - 4TET H58 158 2.212 1.993 2.250 - 4TET H59 159 2.373 1.946 2.061 - 4TET H60 160 2.934 1.815 1.955 - 4TET H61 161 2.729 1.526 1.681 - 4TET H62 162 2.887 1.546 1.617 - 4TET H63 163 2.804 1.687 1.612 - 4TET H64 164 2.587 1.610 1.829 - 4TET H65 165 2.449 1.721 1.997 - 4TET H66 166 3.026 1.856 2.158 - 4TET H67 167 3.142 2.027 2.280 - 4TET H68 168 3.019 2.235 2.349 - 4TET H69 169 2.658 2.091 2.167 - 4TET H70 170 2.828 2.353 2.389 - 4TET H71 171 2.551 2.271 2.315 - 4TET H72 172 2.780 2.346 2.098 - 4TET H73 173 2.837 2.481 2.201 - 4TET H74 174 2.666 2.445 2.196 - 4TET H75 175 2.667 1.817 2.331 - 4TET H76 176 2.513 1.853 2.522 - 5CAP C89 177 2.133 2.384 1.532 - 5CAP O9 178 2.008 2.344 1.588 - 5CAP H77 179 2.175 2.475 1.575 - 5CAP H78 180 2.109 2.400 1.427 - 5CAP H79 181 2.207 2.306 1.548 - 6CAP C90 182 2.494 2.178 2.768 - 6CAP C91 183 2.446 2.303 2.689 - 6CAP C92 184 2.486 2.432 2.769 - 6CAP C93 185 2.296 2.290 2.705 - 6CAP O10 186 2.477 2.303 2.546 - 6CAP C94 187 2.609 2.282 2.511 - 6CAP O11 188 2.705 2.270 2.588 - 6CAP H80 189 2.602 2.161 2.775 - 6CAP H81 190 2.456 2.093 2.710 - 6CAP H82 191 2.456 2.191 2.869 - 6CAP H83 192 2.440 2.440 2.867 - 6CAP H84 193 2.458 2.522 2.714 - 6CAP H85 194 2.592 2.426 2.794 - 6CAP H86 195 2.244 2.221 2.638 - 6CAP H87 196 2.274 2.279 2.811 - 6CAP H88 197 2.248 2.386 2.679 - 4.32368 4.32368 4.32368 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86400.0 - 197 - 1TET C1 1 1.322 2.360 1.507 - 1TET O1 2 1.219 2.418 1.482 - 1TET C2 3 1.312 2.262 1.616 - 1TET C3 4 1.427 2.207 1.681 - 1TET C4 5 1.412 2.105 1.772 - 1TET C5 6 1.288 2.049 1.810 - 1TET C6 7 1.276 1.929 1.897 - 1TET C7 8 1.347 1.911 2.025 - 1TET C8 9 1.328 1.790 2.089 - 1TET C9 10 1.233 1.692 2.051 - 1TET O2 11 1.222 1.585 2.140 - 1TET C10 12 1.129 1.479 2.115 - 1TET C11 13 1.155 1.718 1.940 - 1TET C12 14 1.186 1.825 1.856 - 1TET C13 15 1.432 2.011 2.081 - 1TET C14 16 1.389 2.145 2.093 - 1TET C15 17 1.476 2.233 2.160 - 1TET C16 18 1.605 2.192 2.200 - 1TET C17 19 1.650 2.060 2.179 - 1TET C18 20 1.563 1.972 2.118 - 1TET C19 21 1.790 2.016 2.225 - 1TET N1 22 1.871 2.049 2.113 - 1TET C20 23 1.819 1.869 2.250 - 1TET C21 24 1.177 2.112 1.759 - 1TET C22 25 1.186 2.217 1.668 - 1TET H1 26 1.528 2.221 1.643 - 1TET H2 27 1.498 2.053 1.813 - 1TET H3 28 1.376 1.778 2.186 - 1TET H4 29 1.186 1.412 2.049 - 1TET H5 30 1.036 1.511 2.067 - 1TET H6 31 1.111 1.426 2.209 - 1TET H7 32 1.080 1.649 1.902 - 1TET H8 33 1.128 1.839 1.765 - 1TET H9 34 1.291 2.178 2.061 - 1TET H10 35 1.443 2.335 2.178 - 1TET H11 36 1.674 2.263 2.242 - 1TET H12 37 1.586 1.869 2.093 - 1TET H13 38 1.812 2.075 2.315 - 1TET H14 39 1.853 2.001 2.026 - 1TET H15 40 1.818 1.816 2.155 - 1TET H16 41 1.744 1.831 2.320 - 1TET H17 42 1.914 1.865 2.303 - 1TET H18 43 1.086 2.067 1.797 - 1TET H19 44 1.095 2.253 1.623 - 2TET C23 45 1.940 2.169 2.102 - 2TET O3 46 1.945 2.240 2.200 - 2TET C24 47 2.006 2.211 1.974 - 2TET C25 48 2.032 2.347 1.939 - 2TET C26 49 2.097 2.383 1.824 - 2TET C27 50 2.142 2.285 1.737 - 2TET C28 51 2.218 2.317 1.612 - 2TET C29 52 2.343 2.261 1.568 - 2TET C30 53 2.408 2.316 1.462 - 2TET C31 54 2.350 2.418 1.386 - 2TET O4 55 2.402 2.479 1.270 - 2TET C32 56 2.533 2.427 1.227 - 2TET C33 57 2.222 2.468 1.416 - 2TET C34 58 2.163 2.420 1.535 - 2TET C35 59 2.406 2.158 1.646 - 2TET C36 60 2.418 2.026 1.596 - 2TET C37 61 2.474 1.927 1.675 - 2TET C38 62 2.529 1.964 1.799 - 2TET C39 63 2.521 2.091 1.851 - 2TET C40 64 2.462 2.187 1.772 - 2TET C41 65 2.585 2.128 1.986 - 2TET N2 66 2.486 2.217 2.047 - 2TET C42 67 2.718 2.199 1.969 - 2TET C43 68 2.122 2.150 1.770 - 2TET C44 69 2.054 2.114 1.884 - 2TET H20 70 1.992 2.420 2.007 - 2TET H21 71 2.117 2.487 1.799 - 2TET H22 72 2.505 2.283 1.426 - 2TET H23 73 2.612 2.460 1.294 - 2TET H24 74 2.560 2.469 1.131 - 2TET H25 75 2.523 2.318 1.217 - 2TET H26 76 2.168 2.532 1.346 - 2TET H27 77 2.069 2.469 1.555 - 2TET H28 78 2.385 2.000 1.495 - 2TET H29 79 2.488 1.828 1.633 - 2TET H30 80 2.563 1.882 1.862 - 2TET H31 81 2.444 2.288 1.810 - 2TET H32 82 2.601 2.038 2.046 - 2TET H33 83 2.423 2.265 1.983 - 2TET H34 84 2.762 2.220 2.067 - 2TET H35 85 2.707 2.292 1.914 - 2TET H36 86 2.790 2.139 1.913 - 2TET H37 87 2.159 2.070 1.706 - 2TET H38 88 2.047 2.008 1.911 - 3TET C45 89 2.477 2.261 2.173 - 3TET O5 90 2.554 2.205 2.256 - 3TET C46 91 2.393 2.375 2.204 - 3TET C47 92 2.311 2.445 2.108 - 3TET C48 93 2.245 2.560 2.139 - 3TET C49 94 2.244 2.609 2.267 - 3TET C50 95 2.163 2.727 2.300 - 3TET C51 96 2.089 2.746 2.419 - 3TET C52 97 2.030 2.872 2.437 - 3TET C53 98 2.024 2.976 2.337 - 3TET O6 99 1.952 3.095 2.356 - 3TET C54 100 1.821 3.095 2.411 - 3TET C55 101 2.095 2.948 2.220 - 3TET C56 102 2.169 2.832 2.202 - 3TET C57 103 2.067 2.648 2.527 - 3TET C58 104 2.111 2.672 2.659 - 3TET C59 105 2.089 2.576 2.760 - 3TET C60 106 2.031 2.454 2.720 - 3TET C61 107 1.988 2.426 2.591 - 3TET C62 108 2.017 2.515 2.493 - 3TET C63 109 1.922 2.297 2.569 - 3TET N3 110 2.001 2.214 2.489 - 3TET C64 111 1.789 2.318 2.501 - 3TET C65 112 2.321 2.539 2.366 - 3TET C66 113 2.384 2.419 2.337 - 3TET H39 114 2.316 2.401 2.009 - 3TET H40 115 2.188 2.615 2.065 - 3TET H41 116 1.983 2.899 2.532 - 3TET H42 117 1.819 3.046 2.508 - 3TET H43 118 1.751 3.046 2.343 - 3TET H44 119 1.790 3.199 2.423 - 3TET H45 120 2.089 3.026 2.145 - 3TET H46 121 2.230 2.815 2.113 - 3TET H47 122 2.161 2.767 2.680 - 3TET H48 123 2.111 2.589 2.866 - 3TET H49 124 2.011 2.378 2.796 - 3TET H50 125 1.991 2.507 2.388 - 3TET H51 126 1.898 2.260 2.669 - 3TET H52 127 1.991 2.214 2.387 - 3TET H53 128 1.794 2.372 2.406 - 3TET H54 129 1.721 2.376 2.563 - 3TET H55 130 1.731 2.227 2.485 - 3TET H56 131 2.323 2.574 2.469 - 3TET H57 132 2.450 2.371 2.409 - 4TET C67 133 2.082 2.110 2.536 - 4TET O7 134 2.097 2.085 2.655 - 4TET C68 135 2.157 2.028 2.435 - 4TET C69 136 2.188 2.078 2.305 - 4TET C70 137 2.260 2.005 2.211 - 4TET C71 138 2.311 1.875 2.241 - 4TET C72 139 2.370 1.798 2.130 - 4TET C73 140 2.484 1.710 2.142 - 4TET C74 141 2.528 1.633 2.031 - 4TET C75 142 2.467 1.636 1.907 - 4TET O8 143 2.507 1.574 1.792 - 4TET C76 144 2.648 1.564 1.769 - 4TET C77 145 2.352 1.716 1.900 - 4TET C78 146 2.309 1.794 2.006 - 4TET C79 147 2.580 1.714 2.261 - 4TET C80 148 2.628 1.597 2.309 - 4TET C81 149 2.727 1.594 2.409 - 4TET C82 150 2.779 1.710 2.458 - 4TET C83 151 2.730 1.832 2.405 - 4TET C84 152 2.630 1.834 2.310 - 4TET C85 153 2.794 1.957 2.446 - 4TET N4 154 2.699 2.060 2.479 - 4TET C86 155 2.890 2.008 2.338 - 4TET C87 156 2.291 1.825 2.372 - 4TET C88 157 2.215 1.902 2.464 - 4TET H58 158 2.158 2.176 2.270 - 4TET H59 159 2.263 2.042 2.109 - 4TET H60 160 2.612 1.564 2.038 - 4TET H61 161 2.697 1.654 1.802 - 4TET H62 162 2.668 1.532 1.666 - 4TET H63 163 2.679 1.485 1.838 - 4TET H64 164 2.302 1.730 1.805 - 4TET H65 165 2.215 1.849 1.993 - 4TET H66 166 2.590 1.503 2.266 - 4TET H67 167 2.762 1.501 2.449 - 4TET H68 168 2.855 1.711 2.535 - 4TET H69 169 2.592 1.926 2.266 - 4TET H70 170 2.854 1.947 2.537 - 4TET H71 171 2.639 2.095 2.405 - 4TET H72 172 2.964 2.069 2.389 - 4TET H73 173 2.835 2.071 2.269 - 4TET H74 174 2.939 1.926 2.284 - 4TET H75 175 2.329 1.728 2.402 - 4TET H76 176 2.193 1.852 2.558 - 5CAP C89 177 1.457 2.487 1.359 - 5CAP O9 178 1.440 2.377 1.445 - 5CAP H77 179 1.465 2.581 1.415 - 5CAP H78 180 1.372 2.491 1.288 - 5CAP H79 181 1.549 2.481 1.302 - 6CAP C90 182 2.584 2.321 2.818 - 6CAP C91 183 2.498 2.233 2.724 - 6CAP C92 184 2.379 2.315 2.686 - 6CAP C93 185 2.448 2.110 2.807 - 6CAP O10 186 2.569 2.196 2.602 - 6CAP C94 187 2.672 2.106 2.600 - 6CAP O11 188 2.740 2.081 2.696 - 6CAP H80 189 2.538 2.354 2.912 - 6CAP H81 190 2.603 2.411 2.758 - 6CAP H82 191 2.677 2.276 2.852 - 6CAP H83 192 2.319 2.340 2.774 - 6CAP H84 193 2.318 2.263 2.612 - 6CAP H85 194 2.413 2.412 2.649 - 6CAP H86 195 2.529 2.046 2.847 - 6CAP H87 196 2.390 2.151 2.891 - 6CAP H88 197 2.387 2.040 2.751 - 4.31149 4.31149 4.31149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86600.0 - 197 - 1TET C1 1 1.027 2.309 1.767 - 1TET O1 2 0.932 2.317 1.842 - 1TET C2 3 1.108 2.189 1.780 - 1TET C3 4 1.231 2.183 1.714 - 1TET C4 5 1.309 2.066 1.721 - 1TET C5 6 1.261 1.953 1.782 - 1TET C6 7 1.336 1.830 1.809 - 1TET C7 8 1.434 1.820 1.908 - 1TET C8 9 1.506 1.700 1.915 - 1TET C9 10 1.470 1.586 1.843 - 1TET O2 11 1.551 1.477 1.866 - 1TET C10 12 1.482 1.352 1.872 - 1TET C11 13 1.370 1.599 1.746 - 1TET C12 14 1.306 1.721 1.724 - 1TET C13 15 1.475 1.927 1.999 - 1TET C14 16 1.387 2.010 2.071 - 1TET C15 17 1.425 2.111 2.162 - 1TET C16 18 1.557 2.121 2.185 - 1TET C17 19 1.659 2.049 2.119 - 1TET C18 20 1.617 1.950 2.024 - 1TET C19 21 1.800 2.069 2.166 - 1TET N1 22 1.878 2.115 2.057 - 1TET C20 23 1.865 1.942 2.217 - 1TET C21 24 1.135 1.955 1.847 - 1TET C22 25 1.059 2.070 1.847 - 1TET H1 26 1.273 2.262 1.653 - 1TET H2 27 1.408 2.059 1.679 - 1TET H3 28 1.595 1.688 1.976 - 1TET H4 29 1.531 1.290 1.949 - 1TET H5 30 1.504 1.300 1.779 - 1TET H6 31 1.374 1.366 1.883 - 1TET H7 32 1.343 1.521 1.675 - 1TET H8 33 1.232 1.733 1.646 - 1TET H9 34 1.281 2.004 2.050 - 1TET H10 35 1.351 2.171 2.215 - 1TET H11 36 1.602 2.197 2.248 - 1TET H12 37 1.692 1.886 1.980 - 1TET H13 38 1.800 2.136 2.253 - 1TET H14 39 1.863 2.069 1.968 - 1TET H15 40 1.970 1.954 2.247 - 1TET H16 41 1.868 1.858 2.147 - 1TET H17 42 1.803 1.906 2.300 - 1TET H18 43 1.103 1.867 1.903 - 1TET H19 44 0.959 2.080 1.887 - 2TET C23 45 1.950 2.234 2.055 - 2TET O3 46 1.953 2.305 2.153 - 2TET C24 47 2.030 2.264 1.938 - 2TET C25 48 2.048 2.401 1.899 - 2TET C26 49 2.125 2.438 1.786 - 2TET C27 50 2.176 2.339 1.704 - 2TET C28 51 2.258 2.372 1.586 - 2TET C29 52 2.374 2.298 1.545 - 2TET C30 53 2.427 2.321 1.419 - 2TET C31 54 2.358 2.402 1.325 - 2TET O4 55 2.420 2.416 1.201 - 2TET C32 56 2.346 2.476 1.100 - 2TET C33 57 2.247 2.481 1.368 - 2TET C34 58 2.203 2.467 1.499 - 2TET C35 59 2.441 2.199 1.628 - 2TET C36 60 2.471 2.070 1.578 - 2TET C37 61 2.539 1.974 1.650 - 2TET C38 62 2.576 2.010 1.785 - 2TET C39 63 2.532 2.132 1.842 - 2TET C40 64 2.475 2.227 1.756 - 2TET C41 65 2.573 2.156 1.983 - 2TET N2 66 2.495 2.262 2.043 - 2TET C42 67 2.722 2.185 1.988 - 2TET C43 68 2.162 2.203 1.745 - 2TET C44 69 2.086 2.166 1.857 - 2TET H20 70 1.997 2.479 1.955 - 2TET H21 71 2.130 2.543 1.764 - 2TET H22 72 2.515 2.261 1.392 - 2TET H23 73 2.322 2.579 1.126 - 2TET H24 74 2.252 2.427 1.072 - 2TET H25 75 2.407 2.481 1.009 - 2TET H26 76 2.199 2.558 1.308 - 2TET H27 77 2.124 2.532 1.534 - 2TET H28 78 2.434 2.040 1.480 - 2TET H29 79 2.563 1.875 1.614 - 2TET H30 80 2.624 1.933 1.845 - 2TET H31 81 2.444 2.323 1.795 - 2TET H32 82 2.552 2.061 2.035 - 2TET H33 83 2.457 2.331 1.980 - 2TET H34 84 2.746 2.269 1.922 - 2TET H35 85 2.785 2.105 1.950 - 2TET H36 86 2.753 2.213 2.090 - 2TET H37 87 2.190 2.123 1.677 - 2TET H38 88 2.069 2.061 1.879 - 3TET C45 89 2.479 2.276 2.181 - 3TET O5 90 2.531 2.203 2.266 - 3TET C46 91 2.407 2.399 2.228 - 3TET C47 92 2.307 2.458 2.148 - 3TET C48 93 2.245 2.574 2.196 - 3TET C49 94 2.269 2.633 2.321 - 3TET C50 95 2.210 2.757 2.365 - 3TET C51 96 2.130 2.760 2.481 - 3TET C52 97 2.075 2.882 2.529 - 3TET C53 98 2.099 2.998 2.455 - 3TET O6 99 2.035 3.115 2.503 - 3TET C54 100 1.988 3.203 2.402 - 3TET C55 101 2.174 2.991 2.332 - 3TET C56 102 2.226 2.873 2.288 - 3TET C57 103 2.107 2.646 2.567 - 3TET C58 104 2.137 2.657 2.700 - 3TET C59 105 2.092 2.563 2.795 - 3TET C60 106 2.040 2.443 2.748 - 3TET C61 107 2.010 2.421 2.610 - 3TET C62 108 2.046 2.526 2.523 - 3TET C63 109 1.941 2.296 2.560 - 3TET N3 110 2.034 2.229 2.467 - 3TET C64 111 1.812 2.329 2.486 - 3TET C65 112 2.361 2.563 2.402 - 3TET C66 113 2.431 2.451 2.359 - 3TET H39 114 2.283 2.418 2.050 - 3TET H40 115 2.183 2.625 2.123 - 3TET H41 116 2.010 2.884 2.616 - 3TET H42 117 1.920 3.273 2.451 - 3TET H43 118 1.937 3.155 2.318 - 3TET H44 119 2.077 3.259 2.370 - 3TET H45 120 2.193 3.084 2.280 - 3TET H46 121 2.287 2.871 2.199 - 3TET H47 122 2.186 2.749 2.731 - 3TET H48 123 2.102 2.588 2.900 - 3TET H49 124 2.010 2.368 2.821 - 3TET H50 125 2.016 2.510 2.419 - 3TET H51 126 1.918 2.227 2.641 - 3TET H52 127 2.058 2.274 2.379 - 3TET H53 128 1.830 2.378 2.390 - 3TET H54 129 1.756 2.398 2.551 - 3TET H55 130 1.752 2.238 2.476 - 3TET H56 131 2.386 2.604 2.499 - 3TET H57 132 2.492 2.394 2.428 - 4TET C67 133 2.108 2.116 2.504 - 4TET O7 134 2.100 2.073 2.617 - 4TET C68 135 2.188 2.041 2.403 - 4TET C69 136 2.210 2.088 2.270 - 4TET C70 137 2.279 2.015 2.177 - 4TET C71 138 2.318 1.879 2.201 - 4TET C72 139 2.384 1.795 2.097 - 4TET C73 140 2.489 1.706 2.127 - 4TET C74 141 2.524 1.615 2.022 - 4TET C75 142 2.471 1.617 1.894 - 4TET O8 143 2.501 1.533 1.789 - 4TET C76 144 2.582 1.421 1.812 - 4TET C77 145 2.376 1.718 1.871 - 4TET C78 146 2.334 1.805 1.970 - 4TET C79 147 2.565 1.699 2.256 - 4TET C80 148 2.611 1.584 2.313 - 4TET C81 149 2.693 1.579 2.424 - 4TET C82 150 2.727 1.699 2.481 - 4TET C83 151 2.681 1.824 2.440 - 4TET C84 152 2.601 1.825 2.322 - 4TET C85 153 2.732 1.955 2.500 - 4TET N4 154 2.619 2.045 2.521 - 4TET C86 155 2.824 2.023 2.399 - 4TET C87 156 2.292 1.832 2.334 - 4TET C88 157 2.226 1.908 2.431 - 4TET H58 158 2.181 2.192 2.254 - 4TET H59 159 2.300 2.054 2.078 - 4TET H60 160 2.601 1.542 2.044 - 4TET H61 161 2.535 1.349 1.881 - 4TET H62 162 2.678 1.445 1.859 - 4TET H63 163 2.596 1.377 1.714 - 4TET H64 164 2.336 1.724 1.770 - 4TET H65 165 2.246 1.869 1.962 - 4TET H66 166 2.603 1.489 2.261 - 4TET H67 167 2.732 1.486 2.466 - 4TET H68 168 2.786 1.704 2.572 - 4TET H69 169 2.585 1.918 2.267 - 4TET H70 170 2.791 1.940 2.590 - 4TET H71 171 2.585 2.102 2.444 - 4TET H72 172 2.872 2.109 2.449 - 4TET H73 173 2.765 2.060 2.315 - 4TET H74 174 2.898 1.949 2.369 - 4TET H75 175 2.317 1.728 2.354 - 4TET H76 176 2.215 1.861 2.528 - 5CAP C89 177 0.965 2.509 1.644 - 5CAP O9 178 1.062 2.403 1.670 - 5CAP H77 179 1.001 2.586 1.575 - 5CAP H78 180 0.921 2.545 1.737 - 5CAP H79 181 0.884 2.456 1.595 - 6CAP C90 182 2.592 2.332 2.850 - 6CAP C91 183 2.476 2.288 2.762 - 6CAP C92 184 2.408 2.417 2.734 - 6CAP C93 185 2.381 2.194 2.842 - 6CAP O10 186 2.525 2.222 2.642 - 6CAP C94 187 2.584 2.098 2.647 - 6CAP O11 188 2.631 2.053 2.750 - 6CAP H80 189 2.659 2.249 2.875 - 6CAP H81 190 2.551 2.371 2.944 - 6CAP H82 191 2.646 2.416 2.807 - 6CAP H83 192 2.368 2.465 2.822 - 6CAP H84 193 2.320 2.404 2.670 - 6CAP H85 194 2.464 2.488 2.673 - 6CAP H86 195 2.295 2.161 2.784 - 6CAP H87 196 2.426 2.100 2.872 - 6CAP H88 197 2.347 2.246 2.932 - 4.31994 4.31994 4.31994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 87000.0 - 197 - 1TET C1 1 1.038 2.181 1.597 - 1TET O1 2 0.921 2.142 1.579 - 1TET C2 3 1.138 2.082 1.634 - 1TET C3 4 1.275 2.120 1.649 - 1TET C4 5 1.380 2.029 1.689 - 1TET C5 6 1.336 1.900 1.714 - 1TET C6 7 1.433 1.798 1.759 - 1TET C7 8 1.510 1.808 1.879 - 1TET C8 9 1.598 1.700 1.899 - 1TET C9 10 1.616 1.595 1.809 - 1TET O2 11 1.705 1.493 1.840 - 1TET C10 12 1.752 1.408 1.736 - 1TET C11 13 1.541 1.591 1.693 - 1TET C12 14 1.455 1.698 1.668 - 1TET C13 15 1.503 1.915 1.982 - 1TET C14 16 1.383 1.968 2.026 - 1TET C15 17 1.374 2.064 2.127 - 1TET C16 18 1.486 2.126 2.171 - 1TET C17 19 1.616 2.069 2.136 - 1TET C18 20 1.619 1.961 2.044 - 1TET C19 21 1.737 2.117 2.205 - 1TET N1 22 1.837 2.127 2.106 - 1TET C20 23 1.773 2.002 2.300 - 1TET C21 24 1.203 1.861 1.700 - 1TET C22 25 1.101 1.952 1.665 - 1TET H1 26 1.304 2.221 1.622 - 1TET H2 27 1.486 2.055 1.696 - 1TET H3 28 1.663 1.687 1.986 - 1TET H4 29 1.675 1.331 1.723 - 1TET H5 30 1.843 1.354 1.763 - 1TET H6 31 1.767 1.456 1.638 - 1TET H7 32 1.557 1.517 1.614 - 1TET H8 33 1.412 1.699 1.569 - 1TET H9 34 1.298 1.911 1.992 - 1TET H10 35 1.277 2.103 2.154 - 1TET H11 36 1.485 2.207 2.244 - 1TET H12 37 1.716 1.915 2.033 - 1TET H13 38 1.714 2.215 2.248 - 1TET H14 39 1.819 2.086 2.014 - 1TET H15 40 1.686 1.988 2.362 - 1TET H16 41 1.858 2.024 2.367 - 1TET H17 42 1.791 1.909 2.244 - 1TET H18 43 1.184 1.755 1.716 - 1TET H19 44 1.003 1.908 1.649 - 2TET C23 45 1.926 2.232 2.109 - 2TET O3 46 1.931 2.316 2.205 - 2TET C24 47 2.003 2.254 1.984 - 2TET C25 48 2.055 2.379 1.962 - 2TET C26 49 2.115 2.414 1.841 - 2TET C27 50 2.148 2.315 1.746 - 2TET C28 51 2.207 2.359 1.617 - 2TET C29 52 2.326 2.299 1.566 - 2TET C30 53 2.372 2.333 1.439 - 2TET C31 54 2.307 2.432 1.358 - 2TET O4 55 2.364 2.461 1.235 - 2TET C32 56 2.314 2.572 1.159 - 2TET C33 57 2.187 2.489 1.408 - 2TET C34 58 2.142 2.450 1.532 - 2TET C35 59 2.394 2.196 1.640 - 2TET C36 60 2.410 2.063 1.597 - 2TET C37 61 2.471 1.967 1.676 - 2TET C38 62 2.510 2.002 1.805 - 2TET C39 63 2.504 2.132 1.850 - 2TET C40 64 2.451 2.232 1.762 - 2TET C41 65 2.558 2.176 1.984 - 2TET N2 66 2.461 2.268 2.055 - 2TET C42 67 2.685 2.249 1.961 - 2TET C43 68 2.112 2.185 1.772 - 2TET C44 69 2.035 2.153 1.889 - 2TET H20 70 2.049 2.458 2.035 - 2TET H21 71 2.143 2.517 1.823 - 2TET H22 72 2.459 2.282 1.400 - 2TET H23 73 2.290 2.665 1.214 - 2TET H24 74 2.222 2.544 1.105 - 2TET H25 75 2.390 2.596 1.084 - 2TET H26 76 2.136 2.569 1.354 - 2TET H27 77 2.049 2.492 1.570 - 2TET H28 78 2.374 2.027 1.502 - 2TET H29 79 2.490 1.864 1.646 - 2TET H30 80 2.553 1.923 1.865 - 2TET H31 81 2.448 2.338 1.791 - 2TET H32 82 2.577 2.087 2.045 - 2TET H33 83 2.381 2.300 2.001 - 2TET H34 84 2.669 2.334 1.893 - 2TET H35 85 2.756 2.176 1.921 - 2TET H36 86 2.734 2.287 2.051 - 2TET H37 87 2.122 2.110 1.694 - 2TET H38 88 2.008 2.050 1.906 - 3TET C45 89 2.479 2.307 2.188 - 3TET O5 90 2.563 2.248 2.250 - 3TET C46 91 2.389 2.415 2.246 - 3TET C47 92 2.308 2.496 2.161 - 3TET C48 93 2.236 2.600 2.215 - 3TET C49 94 2.251 2.638 2.349 - 3TET C50 95 2.182 2.756 2.400 - 3TET C51 96 2.103 2.755 2.518 - 3TET C52 97 2.033 2.871 2.556 - 3TET C53 98 2.047 2.994 2.488 - 3TET O6 99 2.002 3.124 2.525 - 3TET C54 100 1.906 3.129 2.637 - 3TET C55 101 2.126 2.994 2.372 - 3TET C56 102 2.183 2.876 2.329 - 3TET C57 103 2.085 2.639 2.605 - 3TET C58 104 2.096 2.658 2.746 - 3TET C59 105 2.066 2.553 2.833 - 3TET C60 106 2.018 2.436 2.786 - 3TET C61 107 2.008 2.414 2.648 - 3TET C62 108 2.043 2.515 2.558 - 3TET C63 109 1.942 2.292 2.597 - 3TET N3 110 2.038 2.228 2.506 - 3TET C64 111 1.817 2.331 2.534 - 3TET C65 112 2.329 2.558 2.431 - 3TET C66 113 2.400 2.443 2.383 - 3TET H39 114 2.295 2.481 2.055 - 3TET H40 115 2.176 2.662 2.149 - 3TET H41 116 1.971 2.866 2.645 - 3TET H42 117 1.949 3.111 2.736 - 3TET H43 118 1.832 3.052 2.612 - 3TET H44 119 1.864 3.229 2.639 - 3TET H45 120 2.140 3.087 2.317 - 3TET H46 121 2.233 2.875 2.232 - 3TET H47 122 2.129 2.754 2.784 - 3TET H48 123 2.066 2.574 2.940 - 3TET H49 124 1.992 2.369 2.866 - 3TET H50 125 2.024 2.505 2.451 - 3TET H51 126 1.910 2.233 2.684 - 3TET H52 127 2.058 2.270 2.415 - 3TET H53 128 1.831 2.401 2.451 - 3TET H54 129 1.756 2.378 2.612 - 3TET H55 130 1.762 2.243 2.500 - 3TET H56 131 2.339 2.582 2.537 - 3TET H57 132 2.474 2.392 2.444 - 4TET C67 133 2.116 2.115 2.538 - 4TET O7 134 2.092 2.063 2.645 - 4TET C68 135 2.196 2.045 2.430 - 4TET C69 136 2.209 2.100 2.297 - 4TET C70 137 2.273 2.031 2.197 - 4TET C71 138 2.335 1.909 2.215 - 4TET C72 139 2.385 1.830 2.106 - 4TET C73 140 2.492 1.736 2.126 - 4TET C74 141 2.511 1.637 2.029 - 4TET C75 142 2.435 1.639 1.912 - 4TET O8 143 2.465 1.549 1.813 - 4TET C76 144 2.603 1.529 1.783 - 4TET C77 145 2.333 1.729 1.894 - 4TET C78 146 2.308 1.820 1.994 - 4TET C79 147 2.581 1.739 2.242 - 4TET C80 148 2.626 1.624 2.304 - 4TET C81 149 2.721 1.634 2.401 - 4TET C82 150 2.765 1.761 2.438 - 4TET C83 151 2.723 1.874 2.379 - 4TET C84 152 2.627 1.865 2.279 - 4TET C85 153 2.774 2.003 2.431 - 4TET N4 154 2.659 2.087 2.469 - 4TET C86 155 2.841 2.074 2.318 - 4TET C87 156 2.314 1.851 2.343 - 4TET C88 157 2.247 1.915 2.447 - 4TET H58 158 2.168 2.197 2.273 - 4TET H59 159 2.287 2.083 2.102 - 4TET H60 160 2.585 1.559 2.046 - 4TET H61 161 2.609 1.496 1.679 - 4TET H62 162 2.638 1.448 1.849 - 4TET H63 163 2.661 1.621 1.801 - 4TET H64 164 2.269 1.720 1.806 - 4TET H65 165 2.220 1.883 1.987 - 4TET H66 166 2.584 1.530 2.270 - 4TET H67 167 2.751 1.545 2.456 - 4TET H68 168 2.840 1.778 2.514 - 4TET H69 169 2.586 1.955 2.234 - 4TET H70 170 2.847 2.000 2.512 - 4TET H71 171 2.597 2.124 2.397 - 4TET H72 172 2.778 2.093 2.232 - 4TET H73 173 2.922 2.013 2.279 - 4TET H74 174 2.886 2.166 2.357 - 4TET H75 175 2.347 1.750 2.364 - 4TET H76 176 2.232 1.867 2.544 - 5CAP C89 177 0.991 2.403 1.528 - 5CAP O9 178 1.079 2.309 1.581 - 5CAP H77 179 1.023 2.496 1.576 - 5CAP H78 180 0.888 2.381 1.559 - 5CAP H79 181 0.998 2.407 1.419 - 6CAP C90 182 2.598 2.276 2.852 - 6CAP C91 183 2.482 2.242 2.754 - 6CAP C92 184 2.388 2.363 2.740 - 6CAP C93 185 2.402 2.125 2.813 - 6CAP O10 186 2.532 2.207 2.622 - 6CAP C94 187 2.626 2.109 2.602 - 6CAP O11 188 2.674 2.030 2.688 - 6CAP H80 189 2.571 2.316 2.950 - 6CAP H81 190 2.652 2.360 2.807 - 6CAP H82 191 2.668 2.193 2.865 - 6CAP H83 192 2.327 2.373 2.830 - 6CAP H84 193 2.324 2.358 2.651 - 6CAP H85 194 2.453 2.451 2.729 - 6CAP H86 195 2.309 2.106 2.757 - 6CAP H87 196 2.464 2.035 2.820 - 6CAP H88 197 2.373 2.151 2.915 - 4.32731 4.32731 4.32731 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88400.0 - 197 - 1TET C1 1 1.341 2.288 1.471 - 1TET O1 2 1.242 2.361 1.453 - 1TET C2 3 1.326 2.187 1.582 - 1TET C3 4 1.436 2.120 1.635 - 1TET C4 5 1.423 2.028 1.738 - 1TET C5 6 1.294 1.991 1.788 - 1TET C6 7 1.278 1.891 1.898 - 1TET C7 8 1.344 1.889 2.019 - 1TET C8 9 1.322 1.786 2.107 - 1TET C9 10 1.249 1.671 2.077 - 1TET O2 11 1.252 1.571 2.172 - 1TET C10 12 1.241 1.440 2.121 - 1TET C11 13 1.175 1.668 1.955 - 1TET C12 14 1.190 1.780 1.869 - 1TET C13 15 1.421 1.999 2.067 - 1TET C14 16 1.372 2.126 2.077 - 1TET C15 17 1.449 2.231 2.125 - 1TET C16 18 1.583 2.208 2.165 - 1TET C17 19 1.634 2.077 2.149 - 1TET C18 20 1.552 1.974 2.102 - 1TET C19 21 1.779 2.051 2.209 - 1TET N1 22 1.866 2.096 2.105 - 1TET C20 23 1.816 1.904 2.236 - 1TET C21 24 1.183 2.057 1.729 - 1TET C22 25 1.203 2.154 1.633 - 1TET H1 26 1.536 2.143 1.603 - 1TET H2 27 1.512 1.980 1.778 - 1TET H3 28 1.374 1.780 2.202 - 1TET H4 29 1.154 1.429 2.055 - 1TET H5 30 1.240 1.372 2.207 - 1TET H6 31 1.331 1.421 2.062 - 1TET H7 32 1.111 1.584 1.927 - 1TET H8 33 1.146 1.776 1.769 - 1TET H9 34 1.270 2.151 2.052 - 1TET H10 35 1.416 2.333 2.146 - 1TET H11 36 1.648 2.283 2.208 - 1TET H12 37 1.594 1.875 2.096 - 1TET H13 38 1.791 2.101 2.306 - 1TET H14 39 1.862 2.051 2.014 - 1TET H15 40 1.742 1.862 2.305 - 1TET H16 41 1.913 1.908 2.286 - 1TET H17 42 1.837 1.843 2.147 - 1TET H18 43 1.083 2.030 1.760 - 1TET H19 44 1.111 2.203 1.600 - 2TET C23 45 1.951 2.209 2.106 - 2TET O3 46 1.953 2.288 2.198 - 2TET C24 47 2.029 2.246 1.980 - 2TET C25 48 2.051 2.379 1.938 - 2TET C26 49 2.121 2.410 1.813 - 2TET C27 50 2.173 2.302 1.736 - 2TET C28 51 2.253 2.332 1.613 - 2TET C29 52 2.371 2.266 1.570 - 2TET C30 53 2.421 2.286 1.434 - 2TET C31 54 2.359 2.374 1.339 - 2TET O4 55 2.380 2.389 1.209 - 2TET C32 56 2.473 2.302 1.141 - 2TET C33 57 2.248 2.446 1.393 - 2TET C34 58 2.196 2.424 1.520 - 2TET C35 59 2.451 2.178 1.655 - 2TET C36 60 2.493 2.051 1.612 - 2TET C37 61 2.580 1.967 1.691 - 2TET C38 62 2.617 2.011 1.816 - 2TET C39 63 2.584 2.138 1.858 - 2TET C40 64 2.497 2.216 1.780 - 2TET C41 65 2.626 2.180 1.997 - 2TET N2 66 2.521 2.263 2.061 - 2TET C42 67 2.763 2.262 1.984 - 2TET C43 68 2.153 2.174 1.784 - 2TET C44 69 2.084 2.148 1.901 - 2TET H20 70 2.009 2.453 2.004 - 2TET H21 71 2.141 2.514 1.786 - 2TET H22 72 2.508 2.226 1.410 - 2TET H23 73 2.490 2.318 1.034 - 2TET H24 74 2.443 2.198 1.152 - 2TET H25 75 2.571 2.306 1.189 - 2TET H26 76 2.204 2.520 1.327 - 2TET H27 77 2.107 2.479 1.548 - 2TET H28 78 2.462 2.014 1.514 - 2TET H29 79 2.610 1.872 1.647 - 2TET H30 80 2.669 1.938 1.878 - 2TET H31 81 2.473 2.315 1.818 - 2TET H32 82 2.636 2.085 2.051 - 2TET H33 83 2.448 2.294 1.998 - 2TET H34 84 2.842 2.193 1.950 - 2TET H35 85 2.799 2.292 2.082 - 2TET H36 86 2.750 2.340 1.908 - 2TET H37 87 2.206 2.099 1.726 - 2TET H38 88 2.081 2.040 1.916 - 3TET C45 89 2.515 2.304 2.195 - 3TET O5 90 2.584 2.247 2.271 - 3TET C46 91 2.412 2.395 2.238 - 3TET C47 92 2.328 2.464 2.148 - 3TET C48 93 2.239 2.562 2.189 - 3TET C49 94 2.238 2.596 2.327 - 3TET C50 95 2.162 2.714 2.369 - 3TET C51 96 2.091 2.732 2.492 - 3TET C52 97 2.024 2.854 2.518 - 3TET C53 98 2.034 2.960 2.436 - 3TET O6 99 1.962 3.069 2.469 - 3TET C54 100 1.978 3.182 2.385 - 3TET C55 101 2.114 2.949 2.321 - 3TET C56 102 2.178 2.829 2.292 - 3TET C57 103 2.069 2.619 2.586 - 3TET C58 104 2.080 2.643 2.729 - 3TET C59 105 2.040 2.543 2.821 - 3TET C60 106 1.996 2.416 2.772 - 3TET C61 107 1.983 2.392 2.634 - 3TET C62 108 2.025 2.494 2.549 - 3TET C63 109 1.916 2.267 2.586 - 3TET N3 110 1.996 2.198 2.487 - 3TET C64 111 1.783 2.311 2.519 - 3TET C65 112 2.318 2.528 2.426 - 3TET C66 113 2.394 2.421 2.378 - 3TET H39 114 2.328 2.442 2.042 - 3TET H40 115 2.174 2.606 2.116 - 3TET H41 116 1.973 2.862 2.613 - 3TET H42 117 1.937 3.162 2.286 - 3TET H43 118 2.082 3.211 2.376 - 3TET H44 119 1.928 3.270 2.427 - 3TET H45 120 2.123 3.032 2.251 - 3TET H46 121 2.245 2.834 2.207 - 3TET H47 122 2.111 2.742 2.759 - 3TET H48 123 2.046 2.566 2.927 - 3TET H49 124 1.970 2.342 2.846 - 3TET H50 125 2.011 2.479 2.442 - 3TET H51 126 1.905 2.200 2.671 - 3TET H52 127 1.999 2.237 2.393 - 3TET H53 128 1.808 2.380 2.437 - 3TET H54 129 1.724 2.374 2.587 - 3TET H55 130 1.717 2.228 2.490 - 3TET H56 131 2.314 2.567 2.527 - 3TET H57 132 2.458 2.375 2.453 - 4TET C67 133 2.079 2.091 2.511 - 4TET O7 134 2.075 2.044 2.626 - 4TET C68 135 2.164 2.037 2.409 - 4TET C69 136 2.206 2.113 2.294 - 4TET C70 137 2.267 2.051 2.188 - 4TET C71 138 2.301 1.915 2.192 - 4TET C72 139 2.370 1.840 2.085 - 4TET C73 140 2.476 1.747 2.106 - 4TET C74 141 2.530 1.677 1.994 - 4TET C75 142 2.473 1.674 1.872 - 4TET O8 143 2.537 1.600 1.774 - 4TET C76 144 2.460 1.563 1.658 - 4TET C77 145 2.356 1.755 1.856 - 4TET C78 146 2.303 1.830 1.965 - 4TET C79 147 2.545 1.739 2.235 - 4TET C80 148 2.576 1.616 2.296 - 4TET C81 149 2.645 1.612 2.419 - 4TET C82 150 2.696 1.732 2.468 - 4TET C83 151 2.672 1.856 2.409 - 4TET C84 152 2.596 1.860 2.288 - 4TET C85 153 2.739 1.982 2.462 - 4TET N4 154 2.639 2.088 2.500 - 4TET C86 155 2.838 2.036 2.353 - 4TET C87 156 2.271 1.843 2.314 - 4TET C88 157 2.201 1.904 2.422 - 4TET H58 158 2.181 2.217 2.281 - 4TET H59 159 2.294 2.115 2.105 - 4TET H60 160 2.624 1.626 2.014 - 4TET H61 161 2.379 1.495 1.684 - 4TET H62 162 2.531 1.519 1.588 - 4TET H63 163 2.430 1.654 1.604 - 4TET H64 164 2.297 1.757 1.766 - 4TET H65 165 2.213 1.885 1.943 - 4TET H66 166 2.547 1.523 2.250 - 4TET H67 167 2.667 1.517 2.465 - 4TET H68 168 2.764 1.723 2.552 - 4TET H69 169 2.575 1.952 2.233 - 4TET H70 170 2.801 1.952 2.547 - 4TET H71 171 2.577 2.131 2.432 - 4TET H72 172 2.784 2.082 2.269 - 4TET H73 173 2.895 1.955 2.308 - 4TET H74 174 2.902 2.108 2.404 - 4TET H75 175 2.305 1.741 2.328 - 4TET H76 176 2.169 1.840 2.502 - 5CAP C89 177 1.459 2.360 1.274 - 5CAP O9 178 1.465 2.294 1.402 - 5CAP H77 179 1.472 2.467 1.290 - 5CAP H78 180 1.365 2.332 1.223 - 5CAP H79 181 1.540 2.332 1.206 - 6CAP C90 182 2.558 2.317 2.855 - 6CAP C91 183 2.462 2.239 2.770 - 6CAP C92 184 2.349 2.341 2.734 - 6CAP C93 185 2.392 2.122 2.844 - 6CAP O10 186 2.522 2.208 2.647 - 6CAP C94 187 2.610 2.111 2.633 - 6CAP O11 188 2.672 2.058 2.724 - 6CAP H80 189 2.508 2.385 2.924 - 6CAP H81 190 2.619 2.386 2.796 - 6CAP H82 191 2.622 2.248 2.911 - 6CAP H83 192 2.303 2.380 2.824 - 6CAP H84 193 2.271 2.302 2.666 - 6CAP H85 194 2.404 2.426 2.693 - 6CAP H86 195 2.318 2.082 2.774 - 6CAP H87 196 2.467 2.044 2.867 - 6CAP H88 197 2.340 2.160 2.932 - 4.33553 4.33553 4.33553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88800.0 - 197 - 1TET C1 1 1.201 2.321 1.573 - 1TET O1 2 1.089 2.355 1.534 - 1TET C2 3 1.218 2.205 1.669 - 1TET C3 4 1.344 2.136 1.684 - 1TET C4 5 1.353 2.026 1.772 - 1TET C5 6 1.237 1.982 1.844 - 1TET C6 7 1.262 1.871 1.940 - 1TET C7 8 1.361 1.885 2.048 - 1TET C8 9 1.370 1.782 2.136 - 1TET C9 10 1.296 1.667 2.127 - 1TET O2 11 1.309 1.570 2.216 - 1TET C10 12 1.192 1.527 2.289 - 1TET C11 13 1.203 1.652 2.023 - 1TET C12 14 1.176 1.761 1.935 - 1TET C13 15 1.448 1.998 2.077 - 1TET C14 16 1.396 2.127 2.078 - 1TET C15 17 1.479 2.234 2.105 - 1TET C16 18 1.617 2.219 2.133 - 1TET C17 19 1.673 2.089 2.122 - 1TET C18 20 1.590 1.979 2.105 - 1TET C19 21 1.819 2.074 2.162 - 1TET N1 22 1.893 2.133 2.052 - 1TET C20 23 1.874 1.928 2.180 - 1TET C21 24 1.117 2.048 1.828 - 1TET C22 25 1.108 2.152 1.734 - 1TET H1 26 1.434 2.175 1.636 - 1TET H2 27 1.445 1.971 1.777 - 1TET H3 28 1.439 1.789 2.219 - 1TET H4 29 1.120 1.609 2.295 - 1TET H5 30 1.224 1.503 2.391 - 1TET H6 31 1.142 1.442 2.242 - 1TET H7 32 1.136 1.566 2.024 - 1TET H8 33 1.104 1.745 1.855 - 1TET H9 34 1.290 2.146 2.064 - 1TET H10 35 1.442 2.335 2.104 - 1TET H11 36 1.677 2.308 2.148 - 1TET H12 37 1.626 1.876 2.102 - 1TET H13 38 1.833 2.123 2.258 - 1TET H14 39 1.885 2.085 1.963 - 1TET H15 40 1.820 1.882 2.264 - 1TET H16 41 1.977 1.930 2.215 - 1TET H17 42 1.874 1.881 2.081 - 1TET H18 43 1.025 2.014 1.875 - 1TET H19 44 1.009 2.192 1.720 - 2TET C23 45 1.975 2.243 2.058 - 2TET O3 46 1.979 2.317 2.155 - 2TET C24 47 2.056 2.270 1.940 - 2TET C25 48 2.085 2.395 1.893 - 2TET C26 49 2.157 2.414 1.778 - 2TET C27 50 2.221 2.305 1.707 - 2TET C28 51 2.305 2.329 1.587 - 2TET C29 52 2.416 2.244 1.550 - 2TET C30 53 2.471 2.261 1.422 - 2TET C31 54 2.432 2.359 1.335 - 2TET O4 55 2.479 2.374 1.207 - 2TET C32 56 2.573 2.276 1.152 - 2TET C33 57 2.330 2.450 1.376 - 2TET C34 58 2.266 2.436 1.500 - 2TET C35 59 2.466 2.137 1.635 - 2TET C36 60 2.482 2.005 1.588 - 2TET C37 61 2.548 1.915 1.672 - 2TET C38 62 2.589 1.953 1.803 - 2TET C39 63 2.565 2.083 1.853 - 2TET C40 64 2.508 2.180 1.767 - 2TET C41 65 2.608 2.128 1.985 - 2TET N2 66 2.499 2.212 2.046 - 2TET C42 67 2.738 2.205 1.967 - 2TET C43 68 2.188 2.173 1.755 - 2TET C44 69 2.111 2.157 1.869 - 2TET H20 70 2.052 2.491 1.932 - 2TET H21 71 2.179 2.515 1.744 - 2TET H22 72 2.553 2.199 1.389 - 2TET H23 73 2.665 2.274 1.210 - 2TET H24 74 2.586 2.308 1.048 - 2TET H25 75 2.533 2.175 1.151 - 2TET H26 76 2.299 2.533 1.312 - 2TET H27 77 2.196 2.513 1.527 - 2TET H28 78 2.453 1.982 1.486 - 2TET H29 79 2.567 1.812 1.643 - 2TET H30 80 2.631 1.876 1.866 - 2TET H31 81 2.498 2.285 1.790 - 2TET H32 82 2.617 2.045 2.056 - 2TET H33 83 2.426 2.245 1.983 - 2TET H34 84 2.812 2.151 1.909 - 2TET H35 85 2.781 2.244 2.060 - 2TET H36 86 2.733 2.292 1.900 - 2TET H37 87 2.238 2.084 1.717 - 2TET H38 88 2.078 2.058 1.900 - 3TET C45 89 2.508 2.271 2.168 - 3TET O5 90 2.577 2.216 2.255 - 3TET C46 91 2.421 2.382 2.204 - 3TET C47 92 2.329 2.432 2.119 - 3TET C48 93 2.249 2.537 2.148 - 3TET C49 94 2.247 2.597 2.276 - 3TET C50 95 2.169 2.722 2.290 - 3TET C51 96 2.097 2.755 2.410 - 3TET C52 97 2.030 2.877 2.418 - 3TET C53 98 2.034 2.972 2.315 - 3TET O6 99 1.968 3.090 2.312 - 3TET C54 100 1.940 3.152 2.441 - 3TET C55 101 2.106 2.940 2.201 - 3TET C56 102 2.176 2.818 2.189 - 3TET C57 103 2.070 2.664 2.517 - 3TET C58 104 2.100 2.707 2.649 - 3TET C59 105 2.067 2.614 2.752 - 3TET C60 106 2.017 2.483 2.719 - 3TET C61 107 1.994 2.450 2.586 - 3TET C62 108 2.017 2.541 2.486 - 3TET C63 109 1.939 2.309 2.562 - 3TET N3 110 2.030 2.228 2.484 - 3TET C64 111 1.818 2.315 2.472 - 3TET C65 112 2.331 2.535 2.371 - 3TET C66 113 2.414 2.426 2.337 - 3TET H39 114 2.322 2.395 2.017 - 3TET H40 115 2.185 2.583 2.074 - 3TET H41 116 1.962 2.897 2.500 - 3TET H42 117 2.031 3.159 2.500 - 3TET H43 118 1.858 3.096 2.485 - 3TET H44 119 1.911 3.256 2.424 - 3TET H45 120 2.114 3.013 2.120 - 3TET H46 121 2.240 2.797 2.103 - 3TET H47 122 2.139 2.807 2.664 - 3TET H48 123 2.084 2.644 2.855 - 3TET H49 124 1.997 2.412 2.798 - 3TET H50 125 2.000 2.512 2.383 - 3TET H51 126 1.914 2.258 2.655 - 3TET H52 127 2.057 2.268 2.394 - 3TET H53 128 1.758 2.400 2.505 - 3TET H54 129 1.755 2.228 2.492 - 3TET H55 130 1.850 2.340 2.370 - 3TET H56 131 2.321 2.578 2.470 - 3TET H57 132 2.476 2.373 2.410 - 4TET C67 133 2.073 2.097 2.501 - 4TET O7 134 2.038 2.047 2.609 - 4TET C68 135 2.160 2.030 2.400 - 4TET C69 136 2.199 2.099 2.285 - 4TET C70 137 2.268 2.030 2.181 - 4TET C71 138 2.296 1.892 2.197 - 4TET C72 139 2.360 1.807 2.088 - 4TET C73 140 2.472 1.724 2.118 - 4TET C74 141 2.515 1.639 2.014 - 4TET C75 142 2.453 1.632 1.887 - 4TET O8 143 2.514 1.570 1.773 - 4TET C76 144 2.640 1.497 1.783 - 4TET C77 145 2.350 1.720 1.863 - 4TET C78 146 2.298 1.801 1.965 - 4TET C79 147 2.551 1.727 2.250 - 4TET C80 148 2.605 1.607 2.304 - 4TET C81 149 2.687 1.615 2.419 - 4TET C82 150 2.720 1.738 2.469 - 4TET C83 151 2.670 1.854 2.418 - 4TET C84 152 2.585 1.848 2.309 - 4TET C85 153 2.728 1.986 2.473 - 4TET N4 154 2.616 2.070 2.502 - 4TET C86 155 2.828 2.045 2.370 - 4TET C87 156 2.249 1.826 2.313 - 4TET C88 157 2.196 1.898 2.418 - 4TET H58 158 2.170 2.204 2.282 - 4TET H59 159 2.292 2.077 2.088 - 4TET H60 160 2.603 1.576 2.029 - 4TET H61 161 2.718 1.544 1.842 - 4TET H62 162 2.681 1.482 1.683 - 4TET H63 163 2.620 1.397 1.824 - 4TET H64 164 2.308 1.722 1.763 - 4TET H65 165 2.219 1.872 1.937 - 4TET H66 166 2.585 1.511 2.259 - 4TET H67 167 2.730 1.525 2.460 - 4TET H68 168 2.785 1.745 2.555 - 4TET H69 169 2.563 1.939 2.254 - 4TET H70 170 2.784 1.966 2.565 - 4TET H71 171 2.582 2.134 2.431 - 4TET H72 172 2.780 2.068 2.274 - 4TET H73 173 2.908 1.973 2.349 - 4TET H74 174 2.873 2.134 2.414 - 4TET H75 175 2.266 1.720 2.322 - 4TET H76 176 2.173 1.853 2.515 - 5CAP C89 177 1.303 2.506 1.475 - 5CAP O9 178 1.316 2.372 1.532 - 5CAP H77 179 1.223 2.563 1.522 - 5CAP H78 180 1.274 2.502 1.369 - 5CAP H79 181 1.389 2.573 1.485 - 6CAP C90 182 2.511 2.283 2.836 - 6CAP C91 183 2.401 2.235 2.740 - 6CAP C92 184 2.319 2.349 2.698 - 6CAP C93 185 2.311 2.128 2.808 - 6CAP O10 186 2.456 2.178 2.617 - 6CAP C94 187 2.548 2.080 2.622 - 6CAP O11 188 2.581 2.015 2.717 - 6CAP H80 189 2.476 2.325 2.931 - 6CAP H81 190 2.562 2.359 2.778 - 6CAP H82 191 2.585 2.207 2.866 - 6CAP H83 192 2.281 2.408 2.781 - 6CAP H84 193 2.235 2.311 2.639 - 6CAP H85 194 2.378 2.423 2.643 - 6CAP H86 195 2.367 2.037 2.832 - 6CAP H87 196 2.272 2.159 2.905 - 6CAP H88 197 2.226 2.102 2.744 - 4.31601 4.31601 4.31601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 89800.0 - 197 - 1TET C1 1 1.192 2.143 1.399 - 1TET O1 2 1.068 2.150 1.393 - 1TET C2 3 1.251 2.042 1.488 - 1TET C3 4 1.387 2.058 1.524 - 1TET C4 5 1.452 1.965 1.608 - 1TET C5 6 1.384 1.855 1.654 - 1TET C6 7 1.450 1.750 1.733 - 1TET C7 8 1.509 1.773 1.856 - 1TET C8 9 1.572 1.667 1.922 - 1TET C9 10 1.578 1.533 1.870 - 1TET O2 11 1.633 1.427 1.935 - 1TET C10 12 1.599 1.406 2.069 - 1TET C11 13 1.507 1.509 1.750 - 1TET C12 14 1.448 1.617 1.682 - 1TET C13 15 1.505 1.897 1.921 - 1TET C14 16 1.384 1.973 1.927 - 1TET C15 17 1.380 2.097 1.998 - 1TET C16 18 1.494 2.146 2.065 - 1TET C17 19 1.611 2.068 2.064 - 1TET C18 20 1.616 1.943 1.997 - 1TET C19 21 1.729 2.124 2.132 - 1TET N1 22 1.833 2.162 2.033 - 1TET C20 23 1.800 2.032 2.229 - 1TET C21 24 1.245 1.840 1.621 - 1TET C22 25 1.178 1.933 1.533 - 1TET H1 26 1.444 2.141 1.483 - 1TET H2 27 1.557 1.978 1.635 - 1TET H3 28 1.608 1.680 2.024 - 1TET H4 29 1.499 1.366 2.083 - 1TET H5 30 1.612 1.497 2.129 - 1TET H6 31 1.668 1.334 2.114 - 1TET H7 32 1.502 1.411 1.702 - 1TET H8 33 1.395 1.595 1.591 - 1TET H9 34 1.293 1.947 1.875 - 1TET H10 35 1.293 2.161 1.991 - 1TET H11 36 1.487 2.238 2.120 - 1TET H12 37 1.709 1.886 1.995 - 1TET H13 38 1.697 2.210 2.192 - 1TET H14 39 1.839 2.115 1.943 - 1TET H15 40 1.853 1.961 2.167 - 1TET H16 41 1.735 1.969 2.293 - 1TET H17 42 1.865 2.080 2.301 - 1TET H18 43 1.191 1.756 1.664 - 1TET H19 44 1.073 1.923 1.516 - 2TET C23 45 1.902 2.277 2.037 - 2TET O3 46 1.901 2.340 2.145 - 2TET C24 47 1.980 2.326 1.924 - 2TET C25 48 2.037 2.461 1.927 - 2TET C26 49 2.131 2.501 1.827 - 2TET C27 50 2.172 2.415 1.722 - 2TET C28 51 2.275 2.444 1.623 - 2TET C29 52 2.371 2.349 1.586 - 2TET C30 53 2.457 2.372 1.477 - 2TET C31 54 2.440 2.484 1.394 - 2TET O4 55 2.532 2.509 1.298 - 2TET C32 56 2.498 2.598 1.194 - 2TET C33 57 2.343 2.580 1.432 - 2TET C34 58 2.268 2.565 1.547 - 2TET C35 59 2.414 2.231 1.663 - 2TET C36 60 2.419 2.103 1.593 - 2TET C37 61 2.458 1.988 1.661 - 2TET C38 62 2.510 2.005 1.790 - 2TET C39 63 2.502 2.128 1.865 - 2TET C40 64 2.452 2.239 1.798 - 2TET C41 65 2.547 2.145 2.009 - 2TET N2 66 2.456 2.228 2.081 - 2TET C42 67 2.689 2.208 1.998 - 2TET C43 68 2.106 2.291 1.722 - 2TET C44 69 2.016 2.250 1.817 - 2TET H20 70 2.023 2.526 2.013 - 2TET H21 71 2.185 2.594 1.841 - 2TET H22 72 2.535 2.299 1.457 - 2TET H23 73 2.494 2.700 1.231 - 2TET H24 74 2.401 2.576 1.149 - 2TET H25 75 2.574 2.592 1.114 - 2TET H26 76 2.331 2.669 1.373 - 2TET H27 77 2.196 2.637 1.584 - 2TET H28 78 2.401 2.099 1.486 - 2TET H29 79 2.454 1.889 1.620 - 2TET H30 80 2.537 1.916 1.845 - 2TET H31 81 2.457 2.338 1.843 - 2TET H32 82 2.557 2.049 2.060 - 2TET H33 83 2.372 2.263 2.035 - 2TET H34 84 2.752 2.131 1.954 - 2TET H35 85 2.732 2.234 2.096 - 2TET H36 86 2.682 2.301 1.941 - 2TET H37 87 2.121 2.222 1.640 - 2TET H38 88 1.974 2.149 1.813 - 3TET C45 89 2.467 2.265 2.212 - 3TET O5 90 2.557 2.212 2.280 - 3TET C46 91 2.375 2.363 2.275 - 3TET C47 92 2.245 2.385 2.226 - 3TET C48 93 2.169 2.488 2.283 - 3TET C49 94 2.217 2.577 2.379 - 3TET C50 95 2.146 2.694 2.409 - 3TET C51 96 2.106 2.741 2.542 - 3TET C52 97 2.031 2.856 2.564 - 3TET C53 98 1.988 2.933 2.455 - 3TET O6 99 1.907 3.043 2.472 - 3TET C54 100 1.873 3.127 2.359 - 3TET C55 101 2.029 2.894 2.321 - 3TET C56 102 2.104 2.777 2.301 - 3TET C57 103 2.136 2.667 2.671 - 3TET C58 104 2.210 2.712 2.783 - 3TET C59 105 2.230 2.626 2.894 - 3TET C60 106 2.173 2.496 2.896 - 3TET C61 107 2.088 2.457 2.789 - 3TET C62 108 2.082 2.540 2.679 - 3TET C63 109 2.036 2.315 2.780 - 3TET N3 110 2.070 2.242 2.660 - 3TET C64 111 1.884 2.325 2.783 - 3TET C65 112 2.343 2.553 2.435 - 3TET C66 113 2.422 2.447 2.384 - 3TET H39 114 2.204 2.327 2.145 - 3TET H40 115 2.070 2.507 2.243 - 3TET H41 116 1.996 2.883 2.663 - 3TET H42 117 1.957 3.159 2.297 - 3TET H43 118 1.826 3.219 2.396 - 3TET H44 119 1.793 3.077 2.302 - 3TET H45 120 2.004 2.955 2.235 - 3TET H46 121 2.128 2.747 2.199 - 3TET H47 122 2.258 2.809 2.774 - 3TET H48 123 2.291 2.658 2.979 - 3TET H49 124 2.192 2.435 2.984 - 3TET H50 125 2.048 2.498 2.586 - 3TET H51 126 2.055 2.254 2.869 - 3TET H52 127 2.125 2.290 2.588 - 3TET H53 128 1.841 2.398 2.715 - 3TET H54 129 1.844 2.350 2.881 - 3TET H55 130 1.845 2.226 2.759 - 3TET H56 131 2.383 2.612 2.515 - 3TET H57 132 2.520 2.432 2.429 - 4TET C67 133 2.093 2.109 2.650 - 4TET O7 134 2.077 2.044 2.749 - 4TET C68 135 2.147 2.050 2.526 - 4TET C69 136 2.140 2.119 2.399 - 4TET C70 137 2.177 2.053 2.280 - 4TET C71 138 2.225 1.921 2.281 - 4TET C72 139 2.252 1.856 2.150 - 4TET C73 140 2.359 1.764 2.133 - 4TET C74 141 2.381 1.702 2.013 - 4TET C75 142 2.304 1.729 1.897 - 4TET O8 143 2.334 1.657 1.782 - 4TET C76 144 2.223 1.631 1.695 - 4TET C77 145 2.191 1.824 1.914 - 4TET C78 146 2.172 1.882 2.038 - 4TET C79 147 2.459 1.727 2.235 - 4TET C80 148 2.497 1.592 2.259 - 4TET C81 149 2.600 1.567 2.348 - 4TET C82 150 2.669 1.665 2.414 - 4TET C83 151 2.639 1.797 2.383 - 4TET C84 152 2.533 1.826 2.296 - 4TET C85 153 2.725 1.907 2.441 - 4TET N4 154 2.640 2.024 2.481 - 4TET C86 155 2.825 1.949 2.338 - 4TET C87 156 2.234 1.855 2.406 - 4TET C88 157 2.201 1.919 2.521 - 4TET H58 158 2.096 2.218 2.395 - 4TET H59 159 2.164 2.110 2.188 - 4TET H60 160 2.463 1.631 2.016 - 4TET H61 161 2.205 1.707 1.620 - 4TET H62 162 2.129 1.631 1.751 - 4TET H63 163 2.244 1.533 1.653 - 4TET H64 164 2.131 1.853 1.829 - 4TET H65 165 2.089 1.952 2.043 - 4TET H66 166 2.454 1.507 2.206 - 4TET H67 167 2.628 1.464 2.368 - 4TET H68 168 2.754 1.647 2.479 - 4TET H69 169 2.518 1.932 2.278 - 4TET H70 170 2.773 1.865 2.530 - 4TET H71 171 2.618 2.100 2.417 - 4TET H72 172 2.881 1.867 2.291 - 4TET H73 173 2.908 2.006 2.380 - 4TET H74 174 2.777 2.016 2.267 - 4TET H75 175 2.272 1.753 2.409 - 4TET H76 176 2.207 1.867 2.616 - 5CAP C89 177 1.223 2.361 1.312 - 5CAP O9 178 1.275 2.236 1.345 - 5CAP H77 179 1.161 2.349 1.221 - 5CAP H78 180 1.302 2.424 1.271 - 5CAP H79 181 1.164 2.408 1.390 - 6CAP C90 182 2.679 2.289 2.816 - 6CAP C91 183 2.545 2.246 2.747 - 6CAP C92 184 2.456 2.375 2.729 - 6CAP C93 185 2.465 2.151 2.838 - 6CAP O10 186 2.569 2.190 2.618 - 6CAP C94 187 2.630 2.076 2.604 - 6CAP O11 188 2.697 2.020 2.691 - 6CAP H80 189 2.668 2.349 2.907 - 6CAP H81 190 2.727 2.353 2.741 - 6CAP H82 191 2.751 2.207 2.824 - 6CAP H83 192 2.367 2.345 2.675 - 6CAP H84 193 2.521 2.442 2.670 - 6CAP H85 194 2.429 2.418 2.826 - 6CAP H86 195 2.528 2.066 2.864 - 6CAP H87 196 2.441 2.198 2.933 - 6CAP H88 197 2.370 2.123 2.792 - 4.33705 4.33705 4.33705 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 91600.0 - 197 - 1TET C1 1 1.225 2.619 2.088 - 1TET O1 2 1.129 2.652 2.015 - 1TET C2 3 1.234 2.482 2.134 - 1TET C3 4 1.123 2.398 2.126 - 1TET C4 5 1.129 2.267 2.173 - 1TET C5 6 1.248 2.212 2.216 - 1TET C6 7 1.249 2.074 2.264 - 1TET C7 8 1.343 1.980 2.220 - 1TET C8 9 1.353 1.862 2.294 - 1TET C9 10 1.263 1.826 2.395 - 1TET O2 11 1.257 1.706 2.460 - 1TET C10 12 1.338 1.596 2.412 - 1TET C11 13 1.172 1.923 2.440 - 1TET C12 14 1.163 2.042 2.371 - 1TET C13 15 1.439 1.998 2.111 - 1TET C14 16 1.408 2.054 1.985 - 1TET C15 17 1.507 2.074 1.889 - 1TET C16 18 1.642 2.047 1.921 - 1TET C17 19 1.671 1.991 2.047 - 1TET C18 20 1.572 1.968 2.143 - 1TET C19 21 1.821 1.958 2.075 - 1TET N1 22 1.911 1.986 1.964 - 1TET C20 23 1.847 1.811 2.107 - 1TET C21 24 1.362 2.295 2.222 - 1TET C22 25 1.355 2.427 2.184 - 1TET H1 26 1.031 2.429 2.078 - 1TET H2 27 1.039 2.205 2.172 - 1TET H3 28 1.413 1.781 2.256 - 1TET H4 29 1.320 1.509 2.475 - 1TET H5 30 1.444 1.620 2.401 - 1TET H6 31 1.316 1.546 2.317 - 1TET H7 32 1.106 1.904 2.524 - 1TET H8 33 1.096 2.116 2.414 - 1TET H9 34 1.307 2.085 1.962 - 1TET H10 35 1.487 2.127 1.797 - 1TET H11 36 1.716 2.075 1.847 - 1TET H12 37 1.603 1.934 2.241 - 1TET H13 38 1.849 2.011 2.165 - 1TET H14 39 1.930 1.912 1.896 - 1TET H15 40 1.834 1.747 2.020 - 1TET H16 41 1.787 1.785 2.194 - 1TET H17 42 1.951 1.796 2.138 - 1TET H18 43 1.459 2.260 2.256 - 1TET H19 44 1.439 2.496 2.186 - 2TET C23 45 1.980 2.108 1.940 - 2TET O3 46 1.969 2.192 2.027 - 2TET C24 47 2.064 2.129 1.824 - 2TET C25 48 2.085 2.257 1.768 - 2TET C26 49 2.170 2.266 1.657 - 2TET C27 50 2.228 2.157 1.591 - 2TET C28 51 2.326 2.171 1.478 - 2TET C29 52 2.449 2.109 1.474 - 2TET C30 53 2.519 2.099 1.346 - 2TET C31 54 2.470 2.158 1.231 - 2TET O4 55 2.523 2.138 1.104 - 2TET C32 56 2.652 2.074 1.097 - 2TET C33 57 2.349 2.232 1.243 - 2TET C34 58 2.280 2.233 1.369 - 2TET C35 59 2.504 2.034 1.591 - 2TET C36 60 2.528 1.898 1.587 - 2TET C37 61 2.589 1.833 1.691 - 2TET C38 62 2.625 1.905 1.806 - 2TET C39 63 2.598 2.041 1.817 - 2TET C40 64 2.541 2.104 1.704 - 2TET C41 65 2.620 2.119 1.947 - 2TET N2 66 2.500 2.195 1.974 - 2TET C42 67 2.736 2.213 1.929 - 2TET C43 68 2.198 2.030 1.650 - 2TET C44 69 2.122 2.015 1.762 - 2TET H20 70 2.042 2.341 1.821 - 2TET H21 71 2.199 2.365 1.623 - 2TET H22 72 2.612 2.042 1.343 - 2TET H23 73 2.720 2.106 1.175 - 2TET H24 74 2.693 2.098 0.998 - 2TET H25 75 2.638 1.965 1.097 - 2TET H26 76 2.299 2.285 1.163 - 2TET H27 77 2.184 2.282 1.374 - 2TET H28 78 2.496 1.838 1.503 - 2TET H29 79 2.605 1.726 1.700 - 2TET H30 80 2.680 1.860 1.889 - 2TET H31 81 2.534 2.212 1.702 - 2TET H32 82 2.635 2.044 2.025 - 2TET H33 83 2.469 2.253 1.895 - 2TET H34 84 2.829 2.156 1.939 - 2TET H35 85 2.730 2.291 2.007 - 2TET H36 86 2.742 2.275 1.839 - 2TET H37 87 2.247 1.943 1.609 - 2TET H38 88 2.108 1.909 1.784 - 3TET C45 89 2.469 2.244 2.090 - 3TET O5 90 2.519 2.192 2.194 - 3TET C46 91 2.374 2.351 2.107 - 3TET C47 92 2.352 2.403 2.233 - 3TET C48 93 2.267 2.520 2.251 - 3TET C49 94 2.203 2.573 2.138 - 3TET C50 95 2.118 2.693 2.144 - 3TET C51 96 2.015 2.725 2.240 - 3TET C52 97 1.948 2.851 2.240 - 3TET C53 98 1.975 2.943 2.143 - 3TET O6 99 1.901 3.059 2.120 - 3TET C54 100 1.858 3.130 2.243 - 3TET C55 101 2.075 2.921 2.051 - 3TET C56 102 2.143 2.794 2.050 - 3TET C57 103 1.966 2.624 2.346 - 3TET C58 104 1.970 2.668 2.478 - 3TET C59 105 1.930 2.582 2.582 - 3TET C60 106 1.900 2.448 2.560 - 3TET C61 107 1.896 2.405 2.426 - 3TET C62 108 1.937 2.489 2.318 - 3TET C63 109 1.868 2.262 2.392 - 3TET N3 110 1.983 2.203 2.325 - 3TET C64 111 1.745 2.254 2.306 - 3TET C65 112 2.213 2.509 2.012 - 3TET C66 113 2.299 2.399 2.000 - 3TET H39 114 2.399 2.366 2.323 - 3TET H40 115 2.255 2.576 2.343 - 3TET H41 116 1.868 2.873 2.312 - 3TET H42 117 1.946 3.143 2.307 - 3TET H43 118 1.783 3.071 2.297 - 3TET H44 119 1.813 3.224 2.212 - 3TET H45 120 2.102 2.996 1.977 - 3TET H46 121 2.222 2.779 1.980 - 3TET H47 122 1.989 2.773 2.487 - 3TET H48 123 1.925 2.619 2.685 - 3TET H49 124 1.873 2.381 2.641 - 3TET H50 125 1.945 2.441 2.221 - 3TET H51 126 1.839 2.209 2.483 - 3TET H52 127 2.010 2.232 2.230 - 3TET H53 128 1.703 2.154 2.314 - 3TET H54 129 1.774 2.267 2.202 - 3TET H55 130 1.669 2.331 2.324 - 3TET H56 131 2.165 2.537 1.920 - 3TET H57 132 2.310 2.356 1.902 - 4TET C67 133 2.069 2.121 2.390 - 4TET O7 134 2.043 2.094 2.506 - 4TET C68 135 2.183 2.042 2.331 - 4TET C69 136 2.237 1.930 2.400 - 4TET C70 137 2.334 1.848 2.338 - 4TET C71 138 2.360 1.862 2.202 - 4TET C72 139 2.449 1.764 2.132 - 4TET C73 140 2.568 1.717 2.186 - 4TET C74 141 2.641 1.610 2.120 - 4TET C75 142 2.593 1.555 2.005 - 4TET O8 143 2.666 1.454 1.947 - 4TET C76 144 2.593 1.341 1.896 - 4TET C77 145 2.473 1.604 1.948 - 4TET C78 146 2.406 1.707 2.011 - 4TET C79 147 2.632 1.774 2.312 - 4TET C80 148 2.664 1.690 2.422 - 4TET C81 149 2.722 1.743 2.535 - 4TET C82 150 2.750 1.882 2.540 - 4TET C83 151 2.728 1.968 2.434 - 4TET C84 152 2.661 1.912 2.319 - 4TET C85 153 2.758 2.115 2.446 - 4TET N4 154 2.632 2.192 2.449 - 4TET C86 155 2.846 2.160 2.339 - 4TET C87 156 2.303 1.966 2.136 - 4TET C88 157 2.215 2.055 2.197 - 4TET H58 158 2.202 1.907 2.500 - 4TET H59 159 2.386 1.767 2.388 - 4TET H60 160 2.740 1.574 2.149 - 4TET H61 161 2.506 1.358 1.832 - 4TET H62 162 2.551 1.282 1.978 - 4TET H63 163 2.660 1.279 1.836 - 4TET H64 164 2.440 1.562 1.854 - 4TET H65 165 2.310 1.744 1.977 - 4TET H66 166 2.628 1.588 2.432 - 4TET H67 167 2.740 1.672 2.615 - 4TET H68 168 2.792 1.917 2.634 - 4TET H69 169 2.634 1.974 2.235 - 4TET H70 170 2.809 2.136 2.540 - 4TET H71 171 2.568 2.167 2.374 - 4TET H72 172 2.925 2.231 2.370 - 4TET H73 173 2.786 2.203 2.259 - 4TET H74 174 2.904 2.076 2.299 - 4TET H75 175 2.314 1.975 2.028 - 4TET H76 176 2.174 2.140 2.143 - 5CAP C89 177 1.307 2.847 2.082 - 5CAP O9 178 1.324 2.708 2.126 - 5CAP H77 179 1.335 2.861 1.978 - 5CAP H78 180 1.370 2.904 2.151 - 5CAP H79 181 1.204 2.881 2.095 - 6CAP C90 182 2.254 2.394 2.592 - 6CAP C91 183 2.364 2.303 2.660 - 6CAP C92 184 2.298 2.181 2.721 - 6CAP C93 185 2.425 2.398 2.758 - 6CAP O10 186 2.443 2.272 2.545 - 6CAP C94 187 2.557 2.207 2.561 - 6CAP O11 188 2.592 2.136 2.658 - 6CAP H80 189 2.200 2.339 2.513 - 6CAP H81 190 2.298 2.482 2.546 - 6CAP H82 191 2.192 2.442 2.667 - 6CAP H83 192 2.284 2.112 2.637 - 6CAP H84 193 2.197 2.197 2.759 - 6CAP H85 194 2.366 2.141 2.796 - 6CAP H86 195 2.467 2.484 2.704 - 6CAP H87 196 2.352 2.438 2.829 - 6CAP H88 197 2.503 2.351 2.819 - 4.32345 4.32345 4.32345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92600.0 - 197 - 1TET C1 1 1.717 2.117 1.621 - 1TET O1 2 1.775 2.218 1.587 - 1TET C2 3 1.584 2.134 1.691 - 1TET C3 4 1.504 2.022 1.732 - 1TET C4 5 1.380 2.030 1.790 - 1TET C5 6 1.337 2.157 1.828 - 1TET C6 7 1.213 2.171 1.907 - 1TET C7 8 1.210 2.232 2.036 - 1TET C8 9 1.090 2.236 2.105 - 1TET C9 10 0.972 2.181 2.055 - 1TET O2 11 0.866 2.175 2.142 - 1TET C10 12 0.771 2.063 2.127 - 1TET C11 13 0.976 2.129 1.926 - 1TET C12 14 1.095 2.118 1.855 - 1TET C13 15 1.332 2.288 2.103 - 1TET C14 16 1.332 2.420 2.155 - 1TET C15 17 1.452 2.477 2.205 - 1TET C16 18 1.568 2.395 2.216 - 1TET C17 19 1.566 2.257 2.169 - 1TET C18 20 1.449 2.210 2.113 - 1TET C19 21 1.691 2.167 2.189 - 1TET N1 22 1.768 2.180 2.067 - 1TET C20 23 1.652 2.025 2.215 - 1TET C21 24 1.411 2.271 1.791 - 1TET C22 25 1.537 2.261 1.729 - 1TET H1 26 1.531 1.920 1.707 - 1TET H2 27 1.320 1.939 1.799 - 1TET H3 28 1.092 2.279 2.206 - 1TET H4 29 0.814 1.970 2.090 - 1TET H5 30 0.690 2.088 2.059 - 1TET H6 31 0.731 2.037 2.225 - 1TET H7 32 0.885 2.082 1.890 - 1TET H8 33 1.094 2.072 1.756 - 1TET H9 34 1.242 2.478 2.139 - 1TET H10 35 1.456 2.581 2.238 - 1TET H11 36 1.652 2.443 2.264 - 1TET H12 37 1.433 2.108 2.078 - 1TET H13 38 1.758 2.206 2.268 - 1TET H14 39 1.716 2.194 1.981 - 1TET H15 40 1.743 1.970 2.242 - 1TET H16 41 1.612 1.982 2.123 - 1TET H17 42 1.581 2.014 2.298 - 1TET H18 43 1.380 2.370 1.825 - 1TET H19 44 1.587 2.353 1.700 - 2TET C23 45 1.910 2.160 2.064 - 2TET O3 46 1.957 2.108 2.165 - 2TET C24 47 1.986 2.169 1.941 - 2TET C25 48 1.969 2.283 1.858 - 2TET C26 49 2.048 2.295 1.744 - 2TET C27 50 2.138 2.191 1.705 - 2TET C28 51 2.193 2.203 1.569 - 2TET C29 52 2.326 2.170 1.540 - 2TET C30 53 2.382 2.181 1.409 - 2TET C31 54 2.304 2.233 1.307 - 2TET O4 55 2.359 2.245 1.184 - 2TET C32 56 2.466 2.341 1.175 - 2TET C33 57 2.172 2.266 1.333 - 2TET C34 58 2.114 2.249 1.461 - 2TET C35 59 2.419 2.122 1.640 - 2TET C36 60 2.481 1.998 1.618 - 2TET C37 61 2.569 1.949 1.717 - 2TET C38 62 2.592 2.010 1.835 - 2TET C39 63 2.536 2.137 1.853 - 2TET C40 64 2.454 2.192 1.755 - 2TET C41 65 2.577 2.214 1.974 - 2TET N2 66 2.475 2.300 2.027 - 2TET C42 67 2.693 2.309 1.934 - 2TET C43 68 2.158 2.087 1.791 - 2TET C44 69 2.082 2.073 1.909 - 2TET H20 70 1.894 2.360 1.876 - 2TET H21 71 2.029 2.386 1.689 - 2TET H22 72 2.481 2.141 1.389 - 2TET H23 73 2.475 2.398 1.081 - 2TET H24 74 2.559 2.283 1.180 - 2TET H25 75 2.461 2.411 1.259 - 2TET H26 76 2.113 2.299 1.248 - 2TET H27 77 2.008 2.260 1.482 - 2TET H28 78 2.461 1.946 1.526 - 2TET H29 79 2.617 1.852 1.697 - 2TET H30 80 2.652 1.957 1.907 - 2TET H31 81 2.411 2.292 1.759 - 2TET H32 82 2.613 2.152 2.056 - 2TET H33 83 2.396 2.334 1.972 - 2TET H34 84 2.727 2.366 2.020 - 2TET H35 85 2.665 2.374 1.851 - 2TET H36 86 2.779 2.251 1.898 - 2TET H37 87 2.230 2.010 1.771 - 2TET H38 88 2.099 1.985 1.970 - 3TET C45 89 2.452 2.314 2.162 - 3TET O5 90 2.542 2.284 2.245 - 3TET C46 91 2.323 2.369 2.206 - 3TET C47 92 2.218 2.380 2.116 - 3TET C48 93 2.098 2.434 2.159 - 3TET C49 94 2.083 2.495 2.285 - 3TET C50 95 1.960 2.566 2.326 - 3TET C51 96 1.902 2.563 2.455 - 3TET C52 97 1.791 2.646 2.480 - 3TET C53 98 1.723 2.718 2.380 - 3TET O6 99 1.601 2.784 2.392 - 3TET C54 100 1.558 2.817 2.525 - 3TET C55 101 1.773 2.695 2.246 - 3TET C56 102 1.887 2.628 2.224 - 3TET C57 103 1.953 2.480 2.566 - 3TET C58 104 1.961 2.525 2.704 - 3TET C59 105 1.995 2.431 2.807 - 3TET C60 106 2.002 2.293 2.779 - 3TET C61 107 1.995 2.252 2.647 - 3TET C62 108 1.982 2.344 2.546 - 3TET C63 109 1.992 2.103 2.616 - 3TET N3 110 2.089 2.077 2.510 - 3TET C64 111 1.857 2.063 2.556 - 3TET C65 112 2.188 2.476 2.371 - 3TET C66 113 2.308 2.420 2.337 - 3TET H39 114 2.213 2.347 2.013 - 3TET H40 115 2.011 2.434 2.094 - 3TET H41 116 1.750 2.659 2.579 - 3TET H42 117 1.638 2.857 2.588 - 3TET H43 118 1.522 2.727 2.576 - 3TET H44 119 1.476 2.889 2.519 - 3TET H45 120 1.724 2.748 2.164 - 3TET H46 121 1.926 2.614 2.124 - 3TET H47 122 1.948 2.629 2.732 - 3TET H48 123 2.010 2.470 2.907 - 3TET H49 124 2.031 2.228 2.861 - 3TET H50 125 1.979 2.303 2.445 - 3TET H51 126 2.018 2.047 2.707 - 3TET H52 127 2.065 2.091 2.412 - 3TET H53 128 1.870 1.964 2.512 - 3TET H54 129 1.829 2.130 2.475 - 3TET H55 130 1.776 2.064 2.629 - 3TET H56 131 2.180 2.532 2.463 - 3TET H57 132 2.387 2.416 2.411 - 4TET C67 133 2.211 2.015 2.520 - 4TET O7 134 2.247 1.989 2.636 - 4TET C68 135 2.288 1.964 2.408 - 4TET C69 136 2.282 2.018 2.282 - 4TET C70 137 2.359 1.963 2.178 - 4TET C71 138 2.439 1.850 2.200 - 4TET C72 139 2.514 1.784 2.088 - 4TET C73 140 2.655 1.741 2.088 - 4TET C74 141 2.705 1.664 1.981 - 4TET C75 142 2.622 1.629 1.872 - 4TET O8 143 2.666 1.547 1.769 - 4TET C76 144 2.776 1.458 1.796 - 4TET C77 145 2.491 1.671 1.871 - 4TET C78 146 2.434 1.748 1.974 - 4TET C79 147 2.749 1.791 2.190 - 4TET C80 148 2.826 1.698 2.262 - 4TET C81 149 2.915 1.729 2.363 - 4TET C82 150 2.932 1.866 2.398 - 4TET C83 151 2.842 1.964 2.345 - 4TET C84 152 2.753 1.924 2.241 - 4TET C85 153 2.854 2.110 2.381 - 4TET N4 154 2.724 2.154 2.428 - 4TET C86 155 2.901 2.195 2.262 - 4TET C87 156 2.445 1.798 2.330 - 4TET C88 157 2.379 1.860 2.433 - 4TET H58 158 2.231 2.110 2.257 - 4TET H59 159 2.348 2.007 2.079 - 4TET H60 160 2.812 1.649 1.984 - 4TET H61 161 2.764 1.407 1.892 - 4TET H62 162 2.866 1.516 1.813 - 4TET H63 163 2.788 1.389 1.711 - 4TET H64 164 2.422 1.650 1.790 - 4TET H65 165 2.327 1.769 1.969 - 4TET H66 166 2.811 1.596 2.226 - 4TET H67 167 2.987 1.659 2.404 - 4TET H68 168 3.011 1.893 2.467 - 4TET H69 169 2.683 1.995 2.199 - 4TET H70 170 2.920 2.121 2.468 - 4TET H71 171 2.647 2.159 2.360 - 4TET H72 172 2.838 2.180 2.174 - 4TET H73 173 3.002 2.176 2.225 - 4TET H74 174 2.892 2.298 2.299 - 4TET H75 175 2.510 1.712 2.343 - 4TET H76 176 2.407 1.837 2.537 - 5CAP C89 177 1.876 1.979 1.518 - 5CAP O9 178 1.756 1.987 1.590 - 5CAP H77 179 1.891 1.876 1.483 - 5CAP H78 180 1.958 2.009 1.587 - 5CAP H79 181 1.873 2.042 1.428 - 6CAP C90 182 2.585 2.419 2.748 - 6CAP C91 183 2.529 2.285 2.709 - 6CAP C92 184 2.375 2.306 2.706 - 6CAP C93 185 2.562 2.184 2.819 - 6CAP O10 186 2.566 2.223 2.582 - 6CAP C94 187 2.699 2.201 2.555 - 6CAP O11 188 2.794 2.214 2.634 - 6CAP H80 189 2.693 2.415 2.766 - 6CAP H81 190 2.534 2.450 2.839 - 6CAP H82 191 2.566 2.488 2.665 - 6CAP H83 192 2.340 2.368 2.788 - 6CAP H84 193 2.322 2.211 2.722 - 6CAP H85 194 2.346 2.354 2.612 - 6CAP H86 195 2.668 2.181 2.847 - 6CAP H87 196 2.506 2.201 2.912 - 6CAP H88 197 2.530 2.085 2.787 - 4.34901 4.34901 4.34901 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 93400.0 - 197 - 1TET C1 1 1.349 2.287 1.515 - 1TET O1 2 1.245 2.321 1.463 - 1TET C2 3 1.326 2.184 1.619 - 1TET C3 4 1.438 2.115 1.667 - 1TET C4 5 1.427 2.009 1.764 - 1TET C5 6 1.304 1.981 1.814 - 1TET C6 7 1.287 1.882 1.922 - 1TET C7 8 1.362 1.875 2.045 - 1TET C8 9 1.341 1.768 2.139 - 1TET C9 10 1.257 1.663 2.099 - 1TET O2 11 1.241 1.564 2.195 - 1TET C10 12 1.171 1.441 2.170 - 1TET C11 13 1.180 1.673 1.985 - 1TET C12 14 1.203 1.777 1.891 - 1TET C13 15 1.449 1.981 2.088 - 1TET C14 16 1.404 2.112 2.098 - 1TET C15 17 1.488 2.217 2.136 - 1TET C16 18 1.619 2.183 2.168 - 1TET C17 19 1.669 2.052 2.166 - 1TET C18 20 1.581 1.954 2.121 - 1TET C19 21 1.814 2.023 2.206 - 1TET N1 22 1.898 2.057 2.092 - 1TET C20 23 1.849 1.887 2.265 - 1TET C21 24 1.191 2.050 1.775 - 1TET C22 25 1.202 2.151 1.674 - 1TET H1 26 1.539 2.139 1.631 - 1TET H2 27 1.513 1.954 1.799 - 1TET H3 28 1.386 1.779 2.237 - 1TET H4 29 1.154 1.395 2.268 - 1TET H5 30 1.228 1.386 2.094 - 1TET H6 31 1.072 1.450 2.124 - 1TET H7 32 1.107 1.598 1.958 - 1TET H8 33 1.156 1.776 1.793 - 1TET H9 34 1.300 2.125 2.067 - 1TET H10 35 1.451 2.319 2.139 - 1TET H11 36 1.684 2.266 2.196 - 1TET H12 37 1.626 1.855 2.116 - 1TET H13 38 1.826 2.095 2.287 - 1TET H14 39 1.871 2.006 2.008 - 1TET H15 40 1.944 1.895 2.319 - 1TET H16 41 1.859 1.819 2.180 - 1TET H17 42 1.781 1.843 2.338 - 1TET H18 43 1.096 2.026 1.822 - 1TET H19 44 1.104 2.189 1.645 - 2TET C23 45 1.948 2.184 2.072 - 2TET O3 46 1.931 2.267 2.158 - 2TET C24 47 2.027 2.211 1.950 - 2TET C25 48 2.062 2.346 1.915 - 2TET C26 49 2.142 2.377 1.802 - 2TET C27 50 2.194 2.277 1.719 - 2TET C28 51 2.267 2.308 1.593 - 2TET C29 52 2.393 2.246 1.562 - 2TET C30 53 2.455 2.275 1.439 - 2TET C31 54 2.400 2.360 1.344 - 2TET O4 55 2.468 2.377 1.229 - 2TET C32 56 2.405 2.439 1.108 - 2TET C33 57 2.286 2.426 1.380 - 2TET C34 58 2.216 2.403 1.502 - 2TET C35 59 2.465 2.152 1.651 - 2TET C36 60 2.514 2.032 1.601 - 2TET C37 61 2.575 1.942 1.689 - 2TET C38 62 2.602 1.974 1.825 - 2TET C39 63 2.562 2.096 1.875 - 2TET C40 64 2.494 2.181 1.788 - 2TET C41 65 2.589 2.123 2.025 - 2TET N2 66 2.518 2.251 2.065 - 2TET C42 67 2.739 2.140 2.038 - 2TET C43 68 2.150 2.148 1.747 - 2TET C44 69 2.064 2.112 1.859 - 2TET H20 70 2.039 2.427 1.982 - 2TET H21 71 2.175 2.477 1.780 - 2TET H22 72 2.553 2.234 1.412 - 2TET H23 73 2.398 2.549 1.116 - 2TET H24 74 2.310 2.388 1.093 - 2TET H25 75 2.458 2.413 1.017 - 2TET H26 76 2.256 2.500 1.306 - 2TET H27 77 2.123 2.453 1.525 - 2TET H28 78 2.522 2.012 1.494 - 2TET H29 79 2.609 1.847 1.649 - 2TET H30 80 2.659 1.906 1.888 - 2TET H31 81 2.453 2.275 1.824 - 2TET H32 82 2.568 2.034 2.085 - 2TET H33 83 2.483 2.308 1.987 - 2TET H34 84 2.794 2.045 2.035 - 2TET H35 85 2.763 2.179 2.138 - 2TET H36 86 2.771 2.209 1.961 - 2TET H37 87 2.178 2.069 1.679 - 2TET H38 88 2.029 2.011 1.873 - 3TET C45 89 2.487 2.287 2.193 - 3TET O5 90 2.534 2.226 2.289 - 3TET C46 91 2.396 2.401 2.213 - 3TET C47 92 2.314 2.450 2.107 - 3TET C48 93 2.233 2.563 2.123 - 3TET C49 94 2.232 2.629 2.253 - 3TET C50 95 2.149 2.754 2.277 - 3TET C51 96 2.082 2.784 2.403 - 3TET C52 97 2.022 2.907 2.422 - 3TET C53 98 2.020 3.008 2.323 - 3TET O6 99 1.955 3.125 2.321 - 3TET C54 100 1.877 3.153 2.435 - 3TET C55 101 2.084 2.978 2.203 - 3TET C56 102 2.148 2.856 2.178 - 3TET C57 103 2.063 2.679 2.505 - 3TET C58 104 2.093 2.706 2.640 - 3TET C59 105 2.084 2.604 2.733 - 3TET C60 106 2.022 2.483 2.702 - 3TET C61 107 1.974 2.460 2.575 - 3TET C62 108 2.005 2.557 2.475 - 3TET C63 109 1.913 2.321 2.538 - 3TET N3 110 2.011 2.246 2.463 - 3TET C64 111 1.776 2.330 2.478 - 3TET C65 112 2.317 2.581 2.357 - 3TET C66 113 2.389 2.463 2.336 - 3TET H39 114 2.305 2.409 2.007 - 3TET H40 115 2.165 2.605 2.051 - 3TET H41 116 1.969 2.920 2.516 - 3TET H42 117 1.801 3.074 2.436 - 3TET H43 118 1.822 3.245 2.415 - 3TET H44 119 1.928 3.162 2.531 - 3TET H45 120 2.080 3.047 2.120 - 3TET H46 121 2.197 2.840 2.083 - 3TET H47 122 2.130 2.805 2.664 - 3TET H48 123 2.109 2.628 2.835 - 3TET H49 124 2.006 2.406 2.776 - 3TET H50 125 1.987 2.538 2.370 - 3TET H51 126 1.905 2.262 2.629 - 3TET H52 127 2.009 2.259 2.361 - 3TET H53 128 1.730 2.232 2.469 - 3TET H54 129 1.783 2.376 2.379 - 3TET H55 130 1.710 2.388 2.543 - 3TET H56 131 2.321 2.636 2.450 - 3TET H57 132 2.452 2.426 2.416 - 4TET C67 133 2.095 2.148 2.513 - 4TET O7 134 2.085 2.116 2.633 - 4TET C68 135 2.178 2.072 2.422 - 4TET C69 136 2.197 2.119 2.284 - 4TET C70 137 2.254 2.037 2.191 - 4TET C71 138 2.292 1.906 2.225 - 4TET C72 139 2.357 1.816 2.121 - 4TET C73 140 2.476 1.747 2.135 - 4TET C74 141 2.523 1.667 2.029 - 4TET C75 142 2.454 1.659 1.906 - 4TET O8 143 2.505 1.584 1.806 - 4TET C76 144 2.445 1.592 1.676 - 4TET C77 145 2.332 1.719 1.896 - 4TET C78 146 2.284 1.795 2.003 - 4TET C79 147 2.554 1.736 2.261 - 4TET C80 148 2.559 1.616 2.334 - 4TET C81 149 2.625 1.607 2.455 - 4TET C82 150 2.678 1.720 2.509 - 4TET C83 151 2.696 1.836 2.434 - 4TET C84 152 2.634 1.840 2.312 - 4TET C85 153 2.782 1.947 2.492 - 4TET N4 154 2.695 2.059 2.513 - 4TET C86 155 2.896 1.984 2.401 - 4TET C87 156 2.273 1.858 2.357 - 4TET C88 157 2.220 1.946 2.457 - 4TET H58 158 2.180 2.224 2.257 - 4TET H59 159 2.280 2.077 2.094 - 4TET H60 160 2.622 1.622 2.039 - 4TET H61 161 2.514 1.544 1.606 - 4TET H62 162 2.439 1.696 1.644 - 4TET H63 163 2.342 1.552 1.677 - 4TET H64 164 2.269 1.714 1.807 - 4TET H65 165 2.190 1.846 1.990 - 4TET H66 166 2.505 1.533 2.289 - 4TET H67 167 2.628 1.517 2.516 - 4TET H68 168 2.710 1.721 2.613 - 4TET H69 169 2.650 1.929 2.254 - 4TET H70 170 2.828 1.918 2.587 - 4TET H71 171 2.645 2.096 2.432 - 4TET H72 172 2.977 1.910 2.412 - 4TET H73 173 2.939 2.077 2.437 - 4TET H74 174 2.867 1.995 2.296 - 4TET H75 175 2.307 1.759 2.385 - 4TET H76 176 2.215 1.914 2.560 - 5CAP C89 177 1.467 2.452 1.403 - 5CAP O9 178 1.470 2.335 1.486 - 5CAP H77 179 1.438 2.426 1.300 - 5CAP H78 180 1.564 2.503 1.402 - 5CAP H79 181 1.399 2.524 1.450 - 6CAP C90 182 2.571 2.288 2.863 - 6CAP C91 183 2.483 2.242 2.748 - 6CAP C92 184 2.396 2.354 2.699 - 6CAP C93 185 2.389 2.131 2.784 - 6CAP O10 186 2.569 2.207 2.635 - 6CAP C94 187 2.637 2.092 2.637 - 6CAP O11 188 2.663 2.024 2.736 - 6CAP H80 189 2.634 2.206 2.897 - 6CAP H81 190 2.521 2.307 2.959 - 6CAP H82 191 2.633 2.372 2.831 - 6CAP H83 192 2.332 2.393 2.779 - 6CAP H84 193 2.330 2.324 2.617 - 6CAP H85 194 2.454 2.442 2.672 - 6CAP H86 195 2.296 2.163 2.832 - 6CAP H87 196 2.360 2.069 2.699 - 6CAP H88 197 2.429 2.058 2.855 - 4.32340 4.32340 4.32340 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94800.0 - 197 - 1TET C1 1 1.685 2.119 1.539 - 1TET O1 2 1.772 2.203 1.543 - 1TET C2 3 1.567 2.146 1.631 - 1TET C3 4 1.460 2.056 1.647 - 1TET C4 5 1.357 2.076 1.738 - 1TET C5 6 1.351 2.196 1.812 - 1TET C6 7 1.243 2.213 1.909 - 1TET C7 8 1.252 2.269 2.041 - 1TET C8 9 1.137 2.290 2.121 - 1TET C9 10 1.011 2.248 2.083 - 1TET O2 11 0.909 2.274 2.167 - 1TET C10 12 0.776 2.221 2.142 - 1TET C11 13 1.002 2.191 1.954 - 1TET C12 14 1.111 2.181 1.868 - 1TET C13 15 1.380 2.309 2.095 - 1TET C14 16 1.392 2.442 2.138 - 1TET C15 17 1.509 2.477 2.202 - 1TET C16 18 1.617 2.389 2.215 - 1TET C17 19 1.608 2.259 2.174 - 1TET C18 20 1.484 2.223 2.111 - 1TET C19 21 1.712 2.160 2.208 - 1TET N1 22 1.797 2.151 2.089 - 1TET C20 23 1.661 2.013 2.238 - 1TET C21 24 1.449 2.294 1.790 - 1TET C22 25 1.561 2.266 1.708 - 1TET H1 26 1.457 1.962 1.591 - 1TET H2 27 1.279 2.001 1.753 - 1TET H3 28 1.147 2.332 2.221 - 1TET H4 29 0.708 2.290 2.090 - 1TET H5 30 0.732 2.182 2.234 - 1TET H6 31 0.786 2.129 2.085 - 1TET H7 32 0.904 2.165 1.915 - 1TET H8 33 1.089 2.147 1.767 - 1TET H9 34 1.317 2.521 2.130 - 1TET H10 35 1.521 2.580 2.233 - 1TET H11 36 1.706 2.422 2.267 - 1TET H12 37 1.460 2.122 2.078 - 1TET H13 38 1.765 2.197 2.296 - 1TET H14 39 1.742 2.155 2.004 - 1TET H15 40 1.741 1.947 2.269 - 1TET H16 41 1.626 1.975 2.141 - 1TET H17 42 1.585 2.027 2.315 - 1TET H18 43 1.450 2.387 1.847 - 1TET H19 44 1.640 2.340 1.702 - 2TET C23 45 1.929 2.122 2.074 - 2TET O3 46 1.979 2.071 2.175 - 2TET C24 47 2.003 2.134 1.946 - 2TET C25 48 1.963 2.228 1.849 - 2TET C26 49 2.033 2.239 1.731 - 2TET C27 50 2.132 2.141 1.696 - 2TET C28 51 2.192 2.136 1.562 - 2TET C29 52 2.327 2.100 1.529 - 2TET C30 53 2.360 2.100 1.392 - 2TET C31 54 2.272 2.129 1.288 - 2TET O4 55 2.306 2.115 1.157 - 2TET C32 56 2.289 2.234 1.073 - 2TET C33 57 2.143 2.168 1.321 - 2TET C34 58 2.102 2.166 1.458 - 2TET C35 59 2.432 2.083 1.630 - 2TET C36 60 2.516 1.967 1.625 - 2TET C37 61 2.606 1.940 1.728 - 2TET C38 62 2.634 2.034 1.828 - 2TET C39 63 2.557 2.151 1.836 - 2TET C40 64 2.453 2.170 1.739 - 2TET C41 65 2.574 2.241 1.951 - 2TET N2 66 2.444 2.263 2.014 - 2TET C42 67 2.623 2.383 1.906 - 2TET C43 68 2.166 2.048 1.793 - 2TET C44 69 2.104 2.049 1.914 - 2TET H20 70 1.887 2.298 1.882 - 2TET H21 71 2.016 2.319 1.658 - 2TET H22 72 2.461 2.075 1.359 - 2TET H23 73 2.183 2.228 1.045 - 2TET H24 74 2.351 2.230 0.983 - 2TET H25 75 2.308 2.328 1.124 - 2TET H26 76 2.075 2.189 1.240 - 2TET H27 77 1.997 2.175 1.480 - 2TET H28 78 2.488 1.896 1.547 - 2TET H29 79 2.658 1.845 1.720 - 2TET H30 80 2.707 2.008 1.903 - 2TET H31 81 2.384 2.254 1.740 - 2TET H32 82 2.649 2.208 2.024 - 2TET H33 83 2.376 2.309 1.955 - 2TET H34 84 2.549 2.448 1.858 - 2TET H35 85 2.704 2.374 1.834 - 2TET H36 86 2.671 2.442 1.986 - 2TET H37 87 2.246 1.977 1.774 - 2TET H38 88 2.130 1.976 1.991 - 3TET C45 89 2.425 2.283 2.151 - 3TET O5 90 2.519 2.266 2.230 - 3TET C46 91 2.299 2.347 2.207 - 3TET C47 92 2.190 2.359 2.125 - 3TET C48 93 2.072 2.431 2.166 - 3TET C49 94 2.059 2.469 2.304 - 3TET C50 95 1.939 2.541 2.338 - 3TET C51 96 1.863 2.539 2.457 - 3TET C52 97 1.760 2.628 2.477 - 3TET C53 98 1.725 2.729 2.385 - 3TET O6 99 1.629 2.830 2.401 - 3TET C54 100 1.534 2.804 2.502 - 3TET C55 101 1.793 2.732 2.260 - 3TET C56 102 1.893 2.638 2.240 - 3TET C57 103 1.897 2.444 2.564 - 3TET C58 104 1.913 2.485 2.697 - 3TET C59 105 1.962 2.406 2.799 - 3TET C60 106 1.983 2.276 2.770 - 3TET C61 107 1.966 2.221 2.639 - 3TET C62 108 1.924 2.307 2.532 - 3TET C63 109 1.989 2.075 2.613 - 3TET N3 110 2.087 2.059 2.511 - 3TET C64 111 1.855 2.008 2.571 - 3TET C65 112 2.166 2.453 2.392 - 3TET C66 113 2.284 2.387 2.345 - 3TET H39 114 2.193 2.318 2.024 - 3TET H40 115 1.988 2.432 2.097 - 3TET H41 116 1.701 2.617 2.568 - 3TET H42 117 1.442 2.854 2.470 - 3TET H43 118 1.565 2.836 2.602 - 3TET H44 119 1.504 2.698 2.504 - 3TET H45 120 1.756 2.801 2.185 - 3TET H46 121 1.940 2.644 2.142 - 3TET H47 122 1.894 2.591 2.713 - 3TET H48 123 1.986 2.455 2.894 - 3TET H49 124 2.017 2.215 2.853 - 3TET H50 125 1.926 2.268 2.430 - 3TET H51 126 2.018 2.024 2.706 - 3TET H52 127 2.062 2.067 2.412 - 3TET H53 128 1.780 2.052 2.637 - 3TET H54 129 1.857 1.899 2.570 - 3TET H55 130 1.832 2.051 2.473 - 3TET H56 131 2.152 2.495 2.492 - 3TET H57 132 2.363 2.363 2.416 - 4TET C67 133 2.218 2.009 2.545 - 4TET O7 134 2.239 1.996 2.662 - 4TET C68 135 2.305 1.956 2.436 - 4TET C69 136 2.276 1.975 2.297 - 4TET C70 137 2.360 1.925 2.197 - 4TET C71 138 2.477 1.849 2.226 - 4TET C72 139 2.567 1.790 2.119 - 4TET C73 140 2.711 1.779 2.124 - 4TET C74 141 2.777 1.716 2.016 - 4TET C75 142 2.704 1.653 1.910 - 4TET O8 143 2.758 1.582 1.802 - 4TET C76 144 2.898 1.582 1.775 - 4TET C77 145 2.569 1.664 1.907 - 4TET C78 146 2.498 1.731 2.008 - 4TET C79 147 2.795 1.837 2.222 - 4TET C80 148 2.892 1.755 2.277 - 4TET C81 149 2.968 1.806 2.376 - 4TET C82 150 2.962 1.936 2.413 - 4TET C83 151 2.864 2.019 2.361 - 4TET C84 152 2.777 1.964 2.264 - 4TET C85 153 2.850 2.161 2.415 - 4TET N4 154 2.713 2.181 2.465 - 4TET C86 155 2.876 2.258 2.303 - 4TET C87 156 2.497 1.829 2.362 - 4TET C88 157 2.424 1.880 2.466 - 4TET H58 158 2.186 2.031 2.274 - 4TET H59 159 2.346 1.935 2.090 - 4TET H60 160 2.885 1.712 2.011 - 4TET H61 161 2.940 1.682 1.772 - 4TET H62 162 2.911 1.524 1.683 - 4TET H63 163 2.952 1.523 1.851 - 4TET H64 164 2.515 1.604 1.836 - 4TET H65 165 2.389 1.732 2.007 - 4TET H66 166 2.894 1.648 2.255 - 4TET H67 167 3.038 1.742 2.428 - 4TET H68 168 3.029 1.963 2.494 - 4TET H69 169 2.691 2.021 2.228 - 4TET H70 170 2.922 2.178 2.497 - 4TET H71 171 2.643 2.199 2.394 - 4TET H72 172 2.813 2.243 2.214 - 4TET H73 173 2.980 2.252 2.271 - 4TET H74 174 2.865 2.362 2.336 - 4TET H75 175 2.574 1.761 2.395 - 4TET H76 176 2.456 1.857 2.567 - 5CAP C89 177 1.800 1.995 1.372 - 5CAP O9 178 1.689 2.007 1.464 - 5CAP H77 179 1.768 1.924 1.296 - 5CAP H78 180 1.894 1.956 1.411 - 5CAP H79 181 1.826 2.090 1.322 - 6CAP C90 182 2.597 2.352 2.821 - 6CAP C91 183 2.509 2.250 2.750 - 6CAP C92 184 2.364 2.296 2.740 - 6CAP C93 185 2.505 2.120 2.834 - 6CAP O10 186 2.553 2.228 2.616 - 6CAP C94 187 2.677 2.185 2.597 - 6CAP O11 188 2.756 2.138 2.679 - 6CAP H80 189 2.698 2.310 2.834 - 6CAP H81 190 2.561 2.369 2.923 - 6CAP H82 191 2.601 2.440 2.758 - 6CAP H83 192 2.303 2.306 2.830 - 6CAP H84 193 2.309 2.227 2.675 - 6CAP H85 194 2.364 2.398 2.700 - 6CAP H86 195 2.436 2.137 2.917 - 6CAP H87 196 2.462 2.040 2.774 - 6CAP H88 197 2.605 2.094 2.868 - 4.31201 4.31201 4.31201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 95800.0 - 197 - 1TET C1 1 1.252 2.137 1.488 - 1TET O1 2 1.130 2.122 1.465 - 1TET C2 3 1.319 2.026 1.553 - 1TET C3 4 1.453 2.042 1.600 - 1TET C4 5 1.514 1.939 1.674 - 1TET C5 6 1.448 1.817 1.692 - 1TET C6 7 1.518 1.711 1.771 - 1TET C7 8 1.565 1.727 1.903 - 1TET C8 9 1.632 1.621 1.970 - 1TET C9 10 1.651 1.497 1.898 - 1TET O2 11 1.710 1.387 1.952 - 1TET C10 12 1.721 1.370 2.094 - 1TET C11 13 1.597 1.480 1.768 - 1TET C12 14 1.529 1.584 1.709 - 1TET C13 15 1.538 1.851 1.980 - 1TET C14 16 1.410 1.915 1.982 - 1TET C15 17 1.382 2.029 2.059 - 1TET C16 18 1.480 2.081 2.137 - 1TET C17 19 1.610 2.031 2.134 - 1TET C18 20 1.638 1.918 2.054 - 1TET C19 21 1.720 2.097 2.215 - 1TET N1 22 1.812 2.151 2.116 - 1TET C20 23 1.786 1.995 2.306 - 1TET C21 24 1.313 1.804 1.647 - 1TET C22 25 1.254 1.909 1.578 - 1TET H1 26 1.507 2.136 1.592 - 1TET H2 27 1.613 1.954 1.713 - 1TET H3 28 1.686 1.640 2.062 - 1TET H4 29 1.758 1.457 2.146 - 1TET H5 30 1.778 1.282 2.126 - 1TET H6 31 1.618 1.354 2.128 - 1TET H7 32 1.610 1.384 1.720 - 1TET H8 33 1.500 1.566 1.606 - 1TET H9 34 1.328 1.872 1.924 - 1TET H10 35 1.289 2.085 2.050 - 1TET H11 36 1.468 2.171 2.197 - 1TET H12 37 1.734 1.870 2.037 - 1TET H13 38 1.676 2.180 2.271 - 1TET H14 39 1.787 2.119 2.022 - 1TET H15 40 1.816 1.900 2.260 - 1TET H16 41 1.727 1.971 2.395 - 1TET H17 42 1.882 2.038 2.340 - 1TET H18 43 1.259 1.713 1.668 - 1TET H19 44 1.150 1.887 1.554 - 2TET C23 45 1.897 2.262 2.119 - 2TET O3 46 1.904 2.317 2.227 - 2TET C24 47 1.983 2.292 2.003 - 2TET C25 48 2.005 2.424 1.970 - 2TET C26 49 2.071 2.457 1.852 - 2TET C27 50 2.111 2.352 1.766 - 2TET C28 51 2.173 2.389 1.639 - 2TET C29 52 2.298 2.341 1.594 - 2TET C30 53 2.344 2.379 1.468 - 2TET C31 54 2.269 2.459 1.376 - 2TET O4 55 2.329 2.490 1.258 - 2TET C32 56 2.290 2.612 1.191 - 2TET C33 57 2.148 2.502 1.417 - 2TET C34 58 2.106 2.471 1.546 - 2TET C35 59 2.378 2.242 1.666 - 2TET C36 60 2.408 2.120 1.604 - 2TET C37 61 2.468 2.019 1.678 - 2TET C38 62 2.514 2.036 1.809 - 2TET C39 63 2.494 2.160 1.868 - 2TET C40 64 2.426 2.261 1.797 - 2TET C41 65 2.553 2.184 2.001 - 2TET N2 66 2.479 2.292 2.069 - 2TET C42 67 2.691 2.234 1.992 - 2TET C43 68 2.099 2.214 1.807 - 2TET C44 69 2.037 2.185 1.924 - 2TET H20 70 1.961 2.502 2.031 - 2TET H21 71 2.080 2.560 1.817 - 2TET H22 72 2.446 2.353 1.440 - 2TET H23 73 2.195 2.603 1.138 - 2TET H24 74 2.371 2.644 1.125 - 2TET H25 75 2.281 2.696 1.260 - 2TET H26 76 2.091 2.574 1.359 - 2TET H27 77 2.010 2.515 1.575 - 2TET H28 78 2.365 2.099 1.507 - 2TET H29 79 2.483 1.920 1.636 - 2TET H30 80 2.564 1.952 1.857 - 2TET H31 81 2.412 2.362 1.830 - 2TET H32 82 2.554 2.089 2.057 - 2TET H33 83 2.427 2.361 2.015 - 2TET H34 84 2.756 2.175 1.926 - 2TET H35 85 2.729 2.235 2.095 - 2TET H36 86 2.693 2.336 1.954 - 2TET H37 87 2.139 2.135 1.744 - 2TET H38 88 2.042 2.079 1.946 - 3TET C45 89 2.466 2.309 2.209 - 3TET O5 90 2.515 2.229 2.293 - 3TET C46 91 2.389 2.426 2.246 - 3TET C47 92 2.303 2.498 2.155 - 3TET C48 93 2.225 2.608 2.198 - 3TET C49 94 2.229 2.645 2.329 - 3TET C50 95 2.153 2.766 2.377 - 3TET C51 96 2.066 2.780 2.494 - 3TET C52 97 2.007 2.900 2.527 - 3TET C53 98 2.017 3.015 2.444 - 3TET O6 99 1.938 3.120 2.466 - 3TET C54 100 1.884 3.195 2.358 - 3TET C55 101 2.105 3.004 2.338 - 3TET C56 102 2.168 2.881 2.297 - 3TET C57 103 2.047 2.674 2.585 - 3TET C58 104 2.079 2.695 2.718 - 3TET C59 105 2.081 2.589 2.813 - 3TET C60 106 2.035 2.460 2.774 - 3TET C61 107 1.990 2.441 2.640 - 3TET C62 108 1.998 2.545 2.548 - 3TET C63 109 1.933 2.307 2.606 - 3TET N3 110 2.022 2.246 2.504 - 3TET C64 111 1.788 2.319 2.555 - 3TET C65 112 2.300 2.569 2.422 - 3TET C66 113 2.386 2.466 2.384 - 3TET H39 114 2.302 2.476 2.049 - 3TET H40 115 2.158 2.657 2.128 - 3TET H41 116 1.936 2.912 2.608 - 3TET H42 117 1.955 3.270 2.325 - 3TET H43 118 1.795 3.250 2.388 - 3TET H44 119 1.857 3.128 2.276 - 3TET H45 120 2.112 3.094 2.278 - 3TET H46 121 2.233 2.886 2.209 - 3TET H47 122 2.112 2.794 2.747 - 3TET H48 123 2.108 2.603 2.917 - 3TET H49 124 2.022 2.375 2.841 - 3TET H50 125 1.971 2.525 2.444 - 3TET H51 126 1.936 2.244 2.696 - 3TET H52 127 2.004 2.273 2.408 - 3TET H53 128 1.787 2.372 2.460 - 3TET H54 129 1.717 2.377 2.613 - 3TET H55 130 1.738 2.223 2.533 - 3TET H56 131 2.300 2.595 2.527 - 3TET H57 132 2.439 2.421 2.467 - 4TET C67 133 2.104 2.141 2.524 - 4TET O7 134 2.109 2.095 2.639 - 4TET C68 135 2.173 2.060 2.418 - 4TET C69 136 2.185 2.115 2.289 - 4TET C70 137 2.248 2.049 2.185 - 4TET C71 138 2.304 1.919 2.204 - 4TET C72 139 2.357 1.838 2.091 - 4TET C73 140 2.476 1.761 2.104 - 4TET C74 141 2.509 1.683 1.988 - 4TET C75 142 2.434 1.678 1.870 - 4TET O8 143 2.471 1.583 1.775 - 4TET C76 144 2.360 1.527 1.697 - 4TET C77 145 2.320 1.757 1.862 - 4TET C78 146 2.284 1.838 1.970 - 4TET C79 147 2.560 1.753 2.228 - 4TET C80 148 2.599 1.631 2.272 - 4TET C81 149 2.685 1.613 2.381 - 4TET C82 150 2.728 1.728 2.456 - 4TET C83 151 2.693 1.855 2.415 - 4TET C84 152 2.614 1.868 2.298 - 4TET C85 153 2.745 1.976 2.488 - 4TET N4 154 2.653 2.074 2.525 - 4TET C86 155 2.849 2.037 2.392 - 4TET C87 156 2.289 1.860 2.330 - 4TET C88 157 2.227 1.931 2.435 - 4TET H58 158 2.154 2.218 2.274 - 4TET H59 159 2.266 2.103 2.092 - 4TET H60 160 2.597 1.619 1.985 - 4TET H61 161 2.278 1.511 1.768 - 4TET H62 162 2.388 1.434 1.648 - 4TET H63 163 2.339 1.605 1.624 - 4TET H64 164 2.257 1.751 1.775 - 4TET H65 165 2.189 1.891 1.969 - 4TET H66 166 2.561 1.542 2.222 - 4TET H67 167 2.718 1.513 2.406 - 4TET H68 168 2.793 1.712 2.541 - 4TET H69 169 2.590 1.966 2.259 - 4TET H70 170 2.797 1.938 2.576 - 4TET H71 171 2.580 2.101 2.459 - 4TET H72 172 2.803 2.100 2.315 - 4TET H73 173 2.924 1.971 2.349 - 4TET H74 174 2.901 2.110 2.455 - 4TET H75 175 2.343 1.767 2.347 - 4TET H76 176 2.227 1.877 2.528 - 5CAP C89 177 1.249 2.343 1.380 - 5CAP O9 178 1.315 2.252 1.469 - 5CAP H77 179 1.146 2.360 1.411 - 5CAP H78 180 1.237 2.292 1.284 - 5CAP H79 181 1.308 2.435 1.383 - 6CAP C90 182 2.408 2.128 2.855 - 6CAP C91 183 2.470 2.251 2.794 - 6CAP C92 184 2.567 2.325 2.888 - 6CAP C93 185 2.364 2.358 2.758 - 6CAP O10 186 2.527 2.210 2.665 - 6CAP C94 187 2.628 2.120 2.654 - 6CAP O11 188 2.692 2.071 2.748 - 6CAP H80 189 2.390 2.158 2.958 - 6CAP H81 190 2.474 2.041 2.864 - 6CAP H82 191 2.313 2.096 2.811 - 6CAP H83 192 2.631 2.392 2.829 - 6CAP H84 193 2.632 2.259 2.944 - 6CAP H85 194 2.508 2.388 2.954 - 6CAP H86 195 2.413 2.442 2.710 - 6CAP H87 196 2.297 2.317 2.682 - 6CAP H88 197 2.314 2.393 2.849 - 4.31684 4.31684 4.31684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96000.0 - 197 - 1TET C1 1 1.173 2.545 1.986 - 1TET O1 2 1.075 2.563 1.913 - 1TET C2 3 1.196 2.423 2.065 - 1TET C3 4 1.087 2.333 2.084 - 1TET C4 5 1.109 2.213 2.147 - 1TET C5 6 1.240 2.181 2.188 - 1TET C6 7 1.263 2.062 2.261 - 1TET C7 8 1.365 1.966 2.228 - 1TET C8 9 1.382 1.850 2.309 - 1TET C9 10 1.304 1.824 2.419 - 1TET O2 11 1.325 1.709 2.493 - 1TET C10 12 1.234 1.673 2.589 - 1TET C11 13 1.199 1.911 2.440 - 1TET C12 14 1.175 2.024 2.364 - 1TET C13 15 1.456 1.983 2.116 - 1TET C14 16 1.413 1.993 1.986 - 1TET C15 17 1.503 2.025 1.889 - 1TET C16 18 1.640 2.037 1.918 - 1TET C17 19 1.690 2.013 2.038 - 1TET C18 20 1.596 1.984 2.138 - 1TET C19 21 1.838 2.025 2.082 - 1TET N1 22 1.925 2.052 1.967 - 1TET C20 23 1.884 1.893 2.151 - 1TET C21 24 1.350 2.264 2.157 - 1TET C22 25 1.325 2.386 2.098 - 1TET H1 26 0.986 2.370 2.065 - 1TET H2 27 1.027 2.148 2.175 - 1TET H3 28 1.460 1.777 2.291 - 1TET H4 29 1.269 1.584 2.641 - 1TET H5 30 1.141 1.652 2.535 - 1TET H6 31 1.209 1.750 2.663 - 1TET H7 32 1.128 1.889 2.519 - 1TET H8 33 1.096 2.090 2.400 - 1TET H9 34 1.309 1.996 1.953 - 1TET H10 35 1.477 2.047 1.786 - 1TET H11 36 1.709 2.069 1.841 - 1TET H12 37 1.629 1.959 2.238 - 1TET H13 38 1.845 2.110 2.149 - 1TET H14 39 1.937 1.984 1.892 - 1TET H15 40 1.857 1.805 2.092 - 1TET H16 41 1.846 1.892 2.254 - 1TET H17 42 1.993 1.888 2.158 - 1TET H18 43 1.454 2.241 2.181 - 1TET H19 44 1.406 2.457 2.082 - 2TET C23 45 1.999 2.169 1.941 - 2TET O3 46 1.995 2.263 2.016 - 2TET C24 47 2.088 2.166 1.823 - 2TET C25 48 2.100 2.274 1.732 - 2TET C26 49 2.194 2.266 1.627 - 2TET C27 50 2.265 2.147 1.603 - 2TET C28 51 2.370 2.139 1.491 - 2TET C29 52 2.492 2.070 1.498 - 2TET C30 53 2.583 2.070 1.389 - 2TET C31 54 2.543 2.130 1.270 - 2TET O4 55 2.634 2.110 1.171 - 2TET C32 56 2.596 2.135 1.035 - 2TET C33 57 2.420 2.203 1.261 - 2TET C34 58 2.337 2.208 1.367 - 2TET C35 59 2.538 2.014 1.622 - 2TET C36 60 2.566 1.878 1.636 - 2TET C37 61 2.624 1.829 1.755 - 2TET C38 62 2.649 1.916 1.858 - 2TET C39 63 2.614 2.051 1.846 - 2TET C40 64 2.554 2.094 1.729 - 2TET C41 65 2.635 2.141 1.968 - 2TET N2 66 2.503 2.199 1.995 - 2TET C42 67 2.745 2.247 1.946 - 2TET C43 68 2.244 2.036 1.686 - 2TET C44 69 2.161 2.050 1.803 - 2TET H20 70 2.030 2.355 1.748 - 2TET H21 71 2.200 2.353 1.563 - 2TET H22 72 2.682 2.030 1.403 - 2TET H23 73 2.527 2.066 0.985 - 2TET H24 74 2.690 2.137 0.980 - 2TET H25 75 2.558 2.237 1.030 - 2TET H26 76 2.392 2.258 1.171 - 2TET H27 77 2.243 2.264 1.367 - 2TET H28 78 2.555 1.807 1.556 - 2TET H29 79 2.649 1.724 1.772 - 2TET H30 80 2.700 1.879 1.946 - 2TET H31 81 2.535 2.200 1.724 - 2TET H32 82 2.658 2.075 2.051 - 2TET H33 83 2.448 2.211 1.911 - 2TET H34 84 2.839 2.188 1.942 - 2TET H35 85 2.752 2.317 2.030 - 2TET H36 86 2.733 2.309 1.858 - 2TET H37 87 2.287 1.939 1.667 - 2TET H38 88 2.140 1.967 1.868 - 3TET C45 89 2.473 2.262 2.116 - 3TET O5 90 2.549 2.242 2.213 - 3TET C46 91 2.367 2.371 2.117 - 3TET C47 92 2.341 2.444 2.236 - 3TET C48 93 2.248 2.544 2.236 - 3TET C49 94 2.183 2.586 2.125 - 3TET C50 95 2.108 2.710 2.127 - 3TET C51 96 2.027 2.748 2.239 - 3TET C52 97 1.972 2.874 2.235 - 3TET C53 98 1.992 2.962 2.129 - 3TET O6 99 1.928 3.083 2.134 - 3TET C54 100 1.792 3.066 2.089 - 3TET C55 101 2.069 2.925 2.017 - 3TET C56 102 2.125 2.798 2.016 - 3TET C57 103 1.986 2.662 2.358 - 3TET C58 104 1.984 2.717 2.493 - 3TET C59 105 1.937 2.639 2.599 - 3TET C60 106 1.921 2.500 2.580 - 3TET C61 107 1.924 2.446 2.452 - 3TET C62 108 1.963 2.525 2.340 - 3TET C63 109 1.886 2.295 2.428 - 3TET N3 110 1.994 2.216 2.370 - 3TET C64 111 1.764 2.296 2.331 - 3TET C65 112 2.205 2.524 2.006 - 3TET C66 113 2.297 2.413 1.999 - 3TET H39 114 2.390 2.428 2.332 - 3TET H40 115 2.227 2.597 2.329 - 3TET H41 116 1.904 2.906 2.312 - 3TET H42 117 1.756 3.168 2.071 - 3TET H43 118 1.737 3.019 2.171 - 3TET H44 119 1.787 3.008 1.997 - 3TET H45 120 2.075 2.991 1.931 - 3TET H46 121 2.191 2.773 1.934 - 3TET H47 122 2.005 2.823 2.509 - 3TET H48 123 1.924 2.666 2.704 - 3TET H49 124 1.885 2.434 2.658 - 3TET H50 125 1.973 2.488 2.238 - 3TET H51 126 1.849 2.258 2.524 - 3TET H52 127 2.026 2.236 2.275 - 3TET H53 128 1.683 2.352 2.381 - 3TET H54 129 1.733 2.191 2.323 - 3TET H55 130 1.784 2.330 2.229 - 3TET H56 131 2.154 2.558 1.916 - 3TET H57 132 2.318 2.376 1.899 - 4TET C67 133 2.069 2.126 2.433 - 4TET O7 134 2.038 2.091 2.547 - 4TET C68 135 2.171 2.051 2.358 - 4TET C69 136 2.225 1.936 2.414 - 4TET C70 137 2.306 1.854 2.337 - 4TET C71 138 2.334 1.883 2.202 - 4TET C72 139 2.410 1.781 2.116 - 4TET C73 140 2.531 1.710 2.153 - 4TET C74 141 2.575 1.607 2.068 - 4TET C75 142 2.510 1.572 1.955 - 4TET O8 143 2.558 1.473 1.875 - 4TET C76 144 2.700 1.454 1.857 - 4TET C77 145 2.389 1.637 1.919 - 4TET C78 146 2.338 1.740 1.997 - 4TET C79 147 2.606 1.742 2.276 - 4TET C80 148 2.646 1.639 2.365 - 4TET C81 149 2.714 1.672 2.484 - 4TET C82 150 2.760 1.798 2.514 - 4TET C83 151 2.714 1.904 2.431 - 4TET C84 152 2.642 1.875 2.316 - 4TET C85 153 2.749 2.045 2.474 - 4TET N4 154 2.629 2.131 2.481 - 4TET C86 155 2.846 2.090 2.367 - 4TET C87 156 2.281 2.000 2.142 - 4TET C88 157 2.204 2.086 2.226 - 4TET H58 158 2.204 1.906 2.516 - 4TET H59 159 2.338 1.759 2.380 - 4TET H60 160 2.665 1.551 2.093 - 4TET H61 161 2.734 1.427 1.757 - 4TET H62 162 2.741 1.384 1.931 - 4TET H63 163 2.751 1.548 1.877 - 4TET H64 164 2.339 1.602 1.830 - 4TET H65 165 2.242 1.782 1.967 - 4TET H66 166 2.625 1.534 2.350 - 4TET H67 167 2.717 1.593 2.557 - 4TET H68 168 2.809 1.819 2.609 - 4TET H69 169 2.625 1.957 2.247 - 4TET H70 170 2.807 2.039 2.566 - 4TET H71 171 2.577 2.142 2.394 - 4TET H72 172 2.885 2.192 2.378 - 4TET H73 173 2.800 2.103 2.269 - 4TET H74 174 2.927 2.017 2.357 - 4TET H75 175 2.312 2.017 2.040 - 4TET H76 176 2.169 2.178 2.181 - 5CAP C89 177 1.273 2.755 1.935 - 5CAP O9 178 1.269 2.635 2.013 - 5CAP H77 179 1.354 2.818 1.974 - 5CAP H78 180 1.174 2.800 1.931 - 5CAP H79 181 1.307 2.727 1.835 - 6CAP C90 182 2.266 2.376 2.632 - 6CAP C91 183 2.358 2.267 2.692 - 6CAP C92 184 2.283 2.145 2.750 - 6CAP C93 185 2.427 2.336 2.811 - 6CAP O10 186 2.445 2.232 2.586 - 6CAP C94 187 2.553 2.152 2.599 - 6CAP O11 188 2.583 2.088 2.700 - 6CAP H80 189 2.329 2.461 2.604 - 6CAP H81 190 2.183 2.417 2.689 - 6CAP H82 191 2.227 2.322 2.544 - 6CAP H83 192 2.184 2.178 2.785 - 6CAP H84 193 2.334 2.098 2.834 - 6CAP H85 194 2.277 2.070 2.671 - 6CAP H86 195 2.481 2.428 2.786 - 6CAP H87 196 2.362 2.367 2.893 - 6CAP H88 197 2.506 2.272 2.851 - 4.32523 4.32523 4.32523 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96400.0 - 197 - 1TET C1 1 1.956 2.374 1.717 - 1TET O1 2 2.047 2.416 1.787 - 1TET C2 3 1.815 2.368 1.772 - 1TET C3 4 1.713 2.308 1.695 - 1TET C4 5 1.581 2.315 1.736 - 1TET C5 6 1.542 2.375 1.858 - 1TET C6 7 1.397 2.380 1.896 - 1TET C7 8 1.339 2.356 2.026 - 1TET C8 9 1.206 2.362 2.036 - 1TET C9 10 1.122 2.397 1.937 - 1TET O2 11 0.981 2.387 1.954 - 1TET C10 12 0.893 2.428 1.856 - 1TET C11 13 1.175 2.421 1.812 - 1TET C12 14 1.307 2.409 1.788 - 1TET C13 15 1.416 2.308 2.146 - 1TET C14 16 1.388 2.370 2.267 - 1TET C15 17 1.464 2.338 2.382 - 1TET C16 18 1.564 2.240 2.371 - 1TET C17 19 1.580 2.167 2.252 - 1TET C18 20 1.513 2.203 2.137 - 1TET C19 21 1.684 2.054 2.248 - 1TET N1 22 1.769 2.065 2.126 - 1TET C20 23 1.619 1.918 2.251 - 1TET C21 24 1.649 2.426 1.936 - 1TET C22 25 1.783 2.427 1.891 - 1TET H1 26 1.740 2.262 1.600 - 1TET H2 27 1.510 2.262 1.675 - 1TET H3 28 1.155 2.331 2.126 - 1TET H4 29 0.786 2.414 1.880 - 1TET H5 30 0.913 2.367 1.768 - 1TET H6 31 0.908 2.533 1.828 - 1TET H7 32 1.113 2.453 1.729 - 1TET H8 33 1.338 2.420 1.685 - 1TET H9 34 1.312 2.447 2.273 - 1TET H10 35 1.428 2.381 2.475 - 1TET H11 36 1.626 2.212 2.456 - 1TET H12 37 1.538 2.153 2.044 - 1TET H13 38 1.755 2.066 2.331 - 1TET H14 39 1.714 2.049 2.041 - 1TET H15 40 1.542 1.928 2.174 - 1TET H16 41 1.571 1.900 2.348 - 1TET H17 42 1.688 1.841 2.213 - 1TET H18 43 1.627 2.463 2.036 - 1TET H19 44 1.854 2.475 1.957 - 2TET C23 45 1.900 2.037 2.115 - 2TET O3 46 1.965 2.014 2.221 - 2TET C24 47 1.963 2.012 1.985 - 2TET C25 48 1.904 2.056 1.859 - 2TET C26 49 1.970 2.039 1.735 - 2TET C27 50 2.089 1.975 1.725 - 2TET C28 51 2.150 1.953 1.595 - 2TET C29 52 2.284 1.986 1.565 - 2TET C30 53 2.330 1.961 1.435 - 2TET C31 54 2.254 1.899 1.340 - 2TET O4 55 2.316 1.870 1.222 - 2TET C32 56 2.246 1.796 1.117 - 2TET C33 57 2.124 1.859 1.365 - 2TET C34 58 2.069 1.900 1.493 - 2TET C35 59 2.387 2.045 1.658 - 2TET C36 60 2.523 2.013 1.649 - 2TET C37 61 2.622 2.066 1.731 - 2TET C38 62 2.584 2.165 1.818 - 2TET C39 63 2.453 2.211 1.825 - 2TET C40 64 2.355 2.152 1.740 - 2TET C41 65 2.424 2.339 1.905 - 2TET N2 66 2.304 2.323 1.991 - 2TET C42 67 2.401 2.453 1.804 - 2TET C43 68 2.147 1.933 1.843 - 2TET C44 69 2.087 1.950 1.970 - 2TET H20 70 1.807 2.103 1.859 - 2TET H21 71 1.928 2.073 1.640 - 2TET H22 72 2.430 1.992 1.405 - 2TET H23 73 2.240 1.689 1.140 - 2TET H24 74 2.297 1.797 1.021 - 2TET H25 75 2.146 1.837 1.107 - 2TET H26 76 2.062 1.815 1.287 - 2TET H27 77 1.964 1.881 1.513 - 2TET H28 78 2.553 1.931 1.584 - 2TET H29 79 2.720 2.023 1.724 - 2TET H30 80 2.656 2.216 1.882 - 2TET H31 81 2.254 2.191 1.733 - 2TET H32 82 2.511 2.369 1.964 - 2TET H33 83 2.213 2.321 1.944 - 2TET H34 84 2.326 2.435 1.727 - 2TET H35 85 2.495 2.482 1.754 - 2TET H36 86 2.369 2.537 1.868 - 2TET H37 87 2.247 1.890 1.840 - 2TET H38 88 2.138 1.914 2.058 - 3TET C45 89 2.312 2.303 2.129 - 3TET O5 90 2.423 2.279 2.184 - 3TET C46 91 2.203 2.337 2.209 - 3TET C47 92 2.068 2.308 2.164 - 3TET C48 93 1.969 2.354 2.246 - 3TET C49 94 1.986 2.418 2.365 - 3TET C50 95 1.875 2.476 2.440 - 3TET C51 96 1.835 2.444 2.570 - 3TET C52 97 1.720 2.512 2.624 - 3TET C53 98 1.641 2.604 2.549 - 3TET O6 99 1.523 2.646 2.609 - 3TET C54 100 1.437 2.724 2.523 - 3TET C55 101 1.681 2.625 2.420 - 3TET C56 102 1.799 2.575 2.371 - 3TET C57 103 1.903 2.345 2.651 - 3TET C58 104 1.939 2.380 2.779 - 3TET C59 105 2.003 2.284 2.854 - 3TET C60 106 2.025 2.153 2.810 - 3TET C61 107 1.994 2.120 2.676 - 3TET C62 108 1.931 2.215 2.597 - 3TET C63 109 2.017 1.985 2.617 - 3TET N3 110 2.119 1.982 2.513 - 3TET C64 111 1.886 1.911 2.575 - 3TET C65 112 2.121 2.441 2.406 - 3TET C66 113 2.224 2.394 2.334 - 3TET H39 114 2.043 2.270 2.066 - 3TET H40 115 1.865 2.332 2.222 - 3TET H41 116 1.689 2.483 2.723 - 3TET H42 117 1.419 2.680 2.425 - 3TET H43 118 1.482 2.821 2.505 - 3TET H44 119 1.342 2.748 2.571 - 3TET H45 120 1.627 2.691 2.353 - 3TET H46 121 1.822 2.590 2.266 - 3TET H47 122 1.918 2.475 2.827 - 3TET H48 123 2.023 2.313 2.957 - 3TET H49 124 2.071 2.080 2.877 - 3TET H50 125 1.906 2.183 2.496 - 3TET H51 126 2.051 1.925 2.703 - 3TET H52 127 2.102 2.012 2.417 - 3TET H53 128 1.856 1.932 2.472 - 3TET H54 129 1.807 1.960 2.634 - 3TET H55 130 1.901 1.804 2.583 - 3TET H56 131 2.139 2.490 2.502 - 3TET H57 132 2.322 2.404 2.379 - 4TET C67 133 2.253 1.934 2.531 - 4TET O7 134 2.279 1.883 2.638 - 4TET C68 135 2.337 1.917 2.409 - 4TET C69 136 2.302 1.970 2.285 - 4TET C70 137 2.376 1.946 2.169 - 4TET C71 138 2.494 1.872 2.179 - 4TET C72 139 2.562 1.835 2.054 - 4TET C73 140 2.697 1.858 2.033 - 4TET C74 141 2.761 1.790 1.935 - 4TET C75 142 2.695 1.698 1.852 - 4TET O8 143 2.764 1.637 1.753 - 4TET C76 144 2.895 1.585 1.784 - 4TET C77 145 2.559 1.676 1.864 - 4TET C78 146 2.488 1.756 1.960 - 4TET C79 147 2.778 1.933 2.130 - 4TET C80 148 2.884 1.873 2.201 - 4TET C81 149 2.959 1.939 2.297 - 4TET C82 150 2.925 2.076 2.330 - 4TET C83 151 2.825 2.138 2.258 - 4TET C84 152 2.745 2.064 2.170 - 4TET C85 153 2.787 2.277 2.304 - 4TET N4 154 2.659 2.287 2.375 - 4TET C86 155 2.782 2.375 2.187 - 4TET C87 156 2.535 1.825 2.298 - 4TET C88 157 2.459 1.848 2.415 - 4TET H58 158 2.218 2.037 2.271 - 4TET H59 159 2.359 1.974 2.065 - 4TET H60 160 2.866 1.811 1.918 - 4TET H61 161 2.968 1.629 1.716 - 4TET H62 162 2.893 1.477 1.764 - 4TET H63 163 2.934 1.594 1.886 - 4TET H64 164 2.505 1.605 1.803 - 4TET H65 165 2.380 1.754 1.971 - 4TET H66 166 2.906 1.771 2.175 - 4TET H67 167 3.039 1.887 2.349 - 4TET H68 168 2.988 2.127 2.401 - 4TET H69 169 2.659 2.110 2.121 - 4TET H70 170 2.856 2.315 2.378 - 4TET H71 171 2.576 2.295 2.316 - 4TET H72 172 2.678 2.393 2.162 - 4TET H73 173 2.833 2.341 2.096 - 4TET H74 174 2.824 2.473 2.213 - 4TET H75 175 2.625 1.764 2.303 - 4TET H76 176 2.503 1.805 2.504 - 5CAP C89 177 2.101 2.336 1.523 - 5CAP O9 178 1.980 2.309 1.600 - 5CAP H77 179 2.089 2.429 1.465 - 5CAP H78 180 2.107 2.249 1.457 - 5CAP H79 181 2.192 2.339 1.584 - 6CAP C90 182 2.493 2.138 2.718 - 6CAP C91 183 2.471 2.288 2.684 - 6CAP C92 184 2.527 2.387 2.783 - 6CAP C93 185 2.322 2.303 2.669 - 6CAP O10 186 2.519 2.322 2.550 - 6CAP C94 187 2.647 2.290 2.513 - 6CAP O11 188 2.743 2.283 2.589 - 6CAP H80 189 2.476 2.077 2.629 - 6CAP H81 190 2.424 2.114 2.800 - 6CAP H82 191 2.596 2.118 2.749 - 6CAP H83 192 2.635 2.377 2.792 - 6CAP H84 193 2.481 2.378 2.882 - 6CAP H85 194 2.504 2.491 2.752 - 6CAP H86 195 2.270 2.266 2.757 - 6CAP H87 196 2.305 2.411 2.667 - 6CAP H88 197 2.282 2.262 2.575 - 4.32136 4.32136 4.32136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96800.0 - 197 - 1TET C1 1 1.180 2.467 1.952 - 1TET O1 2 1.068 2.461 1.901 - 1TET C2 3 1.220 2.358 2.049 - 1TET C3 4 1.122 2.292 2.123 - 1TET C4 5 1.154 2.176 2.197 - 1TET C5 6 1.285 2.135 2.219 - 1TET C6 7 1.309 2.025 2.310 - 1TET C7 8 1.408 1.927 2.282 - 1TET C8 9 1.437 1.827 2.381 - 1TET C9 10 1.370 1.828 2.503 - 1TET O2 11 1.393 1.738 2.610 - 1TET C10 12 1.469 1.619 2.580 - 1TET C11 13 1.274 1.923 2.527 - 1TET C12 14 1.246 2.023 2.431 - 1TET C13 15 1.491 1.921 2.157 - 1TET C14 16 1.429 1.928 2.032 - 1TET C15 17 1.512 1.935 1.916 - 1TET C16 18 1.649 1.930 1.928 - 1TET C17 19 1.713 1.932 2.053 - 1TET C18 20 1.628 1.933 2.162 - 1TET C19 21 1.863 1.937 2.068 - 1TET N1 22 1.934 1.987 1.950 - 1TET C20 23 1.930 1.796 2.095 - 1TET C21 24 1.386 2.218 2.166 - 1TET C22 25 1.353 2.322 2.082 - 1TET H1 26 1.018 2.321 2.117 - 1TET H2 27 1.067 2.125 2.238 - 1TET H3 28 1.519 1.756 2.368 - 1TET H4 29 1.437 1.573 2.486 - 1TET H5 30 1.459 1.543 2.658 - 1TET H6 31 1.574 1.649 2.577 - 1TET H7 32 1.228 1.916 2.624 - 1TET H8 33 1.178 2.103 2.457 - 1TET H9 34 1.322 1.918 2.019 - 1TET H10 35 1.468 1.945 1.818 - 1TET H11 36 1.705 1.945 1.836 - 1TET H12 37 1.679 1.936 2.258 - 1TET H13 38 1.882 2.008 2.150 - 1TET H14 39 1.940 1.924 1.871 - 1TET H15 40 1.927 1.740 2.002 - 1TET H16 41 1.885 1.748 2.183 - 1TET H17 42 2.034 1.809 2.125 - 1TET H18 43 1.491 2.196 2.181 - 1TET H19 44 1.435 2.372 2.030 - 2TET C23 45 1.990 2.106 1.931 - 2TET O3 46 1.962 2.198 2.010 - 2TET C24 47 2.082 2.125 1.819 - 2TET C25 48 2.095 2.254 1.760 - 2TET C26 49 2.185 2.274 1.652 - 2TET C27 50 2.253 2.162 1.600 - 2TET C28 51 2.345 2.174 1.490 - 2TET C29 52 2.476 2.120 1.500 - 2TET C30 53 2.557 2.125 1.387 - 2TET C31 54 2.513 2.180 1.270 - 2TET O4 55 2.603 2.178 1.168 - 2TET C32 56 2.585 2.252 1.044 - 2TET C33 57 2.385 2.224 1.255 - 2TET C34 58 2.302 2.228 1.367 - 2TET C35 59 2.540 2.059 1.620 - 2TET C36 60 2.592 1.929 1.612 - 2TET C37 61 2.653 1.864 1.723 - 2TET C38 62 2.663 1.933 1.844 - 2TET C39 63 2.614 2.065 1.855 - 2TET C40 64 2.552 2.123 1.743 - 2TET C41 65 2.629 2.144 1.990 - 2TET N2 66 2.511 2.226 2.018 - 2TET C42 67 2.757 2.225 1.974 - 2TET C43 68 2.236 2.031 1.655 - 2TET C44 69 2.154 2.014 1.767 - 2TET H20 70 2.040 2.339 1.799 - 2TET H21 71 2.190 2.372 1.606 - 2TET H22 72 2.659 2.087 1.385 - 2TET H23 73 2.496 2.219 0.989 - 2TET H24 74 2.671 2.228 0.980 - 2TET H25 75 2.576 2.360 1.062 - 2TET H26 76 2.360 2.265 1.158 - 2TET H27 77 2.199 2.257 1.347 - 2TET H28 78 2.591 1.872 1.520 - 2TET H29 79 2.693 1.763 1.715 - 2TET H30 80 2.703 1.877 1.928 - 2TET H31 81 2.522 2.227 1.750 - 2TET H32 82 2.641 2.067 2.067 - 2TET H33 83 2.443 2.249 1.945 - 2TET H34 84 2.734 2.308 1.907 - 2TET H35 85 2.832 2.158 1.930 - 2TET H36 86 2.802 2.266 2.065 - 2TET H37 87 2.281 1.944 1.609 - 2TET H38 88 2.137 1.917 1.810 - 3TET C45 89 2.470 2.281 2.137 - 3TET O5 90 2.534 2.255 2.240 - 3TET C46 91 2.378 2.394 2.135 - 3TET C47 92 2.338 2.458 2.251 - 3TET C48 93 2.244 2.565 2.254 - 3TET C49 94 2.185 2.615 2.136 - 3TET C50 95 2.087 2.732 2.129 - 3TET C51 96 1.985 2.763 2.225 - 3TET C52 97 1.912 2.881 2.217 - 3TET C53 98 1.944 2.976 2.118 - 3TET O6 99 1.873 3.092 2.111 - 3TET C54 100 1.939 3.209 2.058 - 3TET C55 101 2.035 2.939 2.018 - 3TET C56 102 2.099 2.817 2.020 - 3TET C57 103 1.959 2.673 2.337 - 3TET C58 104 1.966 2.715 2.468 - 3TET C59 105 1.947 2.625 2.577 - 3TET C60 106 1.900 2.493 2.554 - 3TET C61 107 1.896 2.449 2.417 - 3TET C62 108 1.923 2.536 2.312 - 3TET C63 109 1.861 2.308 2.385 - 3TET N3 110 1.983 2.243 2.339 - 3TET C64 111 1.750 2.285 2.282 - 3TET C65 112 2.222 2.541 2.020 - 3TET C66 113 2.310 2.433 2.017 - 3TET H39 114 2.369 2.430 2.351 - 3TET H40 115 2.211 2.614 2.345 - 3TET H41 116 1.835 2.922 2.283 - 3TET H42 117 1.943 3.189 1.951 - 3TET H43 118 2.041 3.211 2.096 - 3TET H44 119 1.887 3.301 2.084 - 3TET H45 120 2.051 3.013 1.939 - 3TET H46 121 2.168 2.794 1.939 - 3TET H47 122 1.997 2.817 2.479 - 3TET H48 123 1.967 2.657 2.679 - 3TET H49 124 1.886 2.427 2.638 - 3TET H50 125 1.910 2.507 2.209 - 3TET H51 126 1.824 2.262 2.478 - 3TET H52 127 1.994 2.246 2.237 - 3TET H53 128 1.663 2.346 2.307 - 3TET H54 129 1.721 2.181 2.272 - 3TET H55 130 1.780 2.315 2.180 - 3TET H56 131 2.168 2.563 1.927 - 3TET H57 132 2.333 2.380 1.924 - 4TET C67 133 2.047 2.135 2.396 - 4TET O7 134 2.011 2.105 2.509 - 4TET C68 135 2.152 2.055 2.323 - 4TET C69 136 2.196 1.939 2.385 - 4TET C70 137 2.284 1.850 2.321 - 4TET C71 138 2.326 1.874 2.192 - 4TET C72 139 2.409 1.781 2.116 - 4TET C73 140 2.525 1.719 2.169 - 4TET C74 141 2.596 1.620 2.095 - 4TET C75 142 2.546 1.581 1.967 - 4TET O8 143 2.599 1.470 1.902 - 4TET C76 144 2.519 1.402 1.808 - 4TET C77 145 2.438 1.650 1.914 - 4TET C78 146 2.369 1.746 1.989 - 4TET C79 147 2.588 1.743 2.301 - 4TET C80 148 2.614 1.637 2.391 - 4TET C81 149 2.664 1.657 2.520 - 4TET C82 150 2.685 1.789 2.566 - 4TET C83 151 2.655 1.895 2.484 - 4TET C84 152 2.611 1.874 2.350 - 4TET C85 153 2.691 2.033 2.530 - 4TET N4 154 2.569 2.124 2.530 - 4TET C86 155 2.804 2.090 2.450 - 4TET C87 156 2.275 1.989 2.130 - 4TET C88 157 2.201 2.079 2.197 - 4TET H58 158 2.168 1.913 2.486 - 4TET H59 159 2.326 1.761 2.368 - 4TET H60 160 2.681 1.569 2.140 - 4TET H61 161 2.541 1.296 1.800 - 4TET H62 162 2.531 1.450 1.711 - 4TET H63 163 2.414 1.407 1.838 - 4TET H64 164 2.399 1.625 1.816 - 4TET H65 165 2.273 1.783 1.952 - 4TET H66 166 2.592 1.536 2.361 - 4TET H67 167 2.680 1.575 2.590 - 4TET H68 168 2.707 1.811 2.670 - 4TET H69 169 2.567 1.955 2.291 - 4TET H70 170 2.717 2.028 2.635 - 4TET H71 171 2.541 2.153 2.436 - 4TET H72 172 2.836 2.189 2.483 - 4TET H73 173 2.774 2.098 2.345 - 4TET H74 174 2.888 2.019 2.460 - 4TET H75 175 2.304 2.005 2.026 - 4TET H76 176 2.175 2.172 2.146 - 5CAP C89 177 1.241 2.657 1.823 - 5CAP O9 178 1.279 2.553 1.916 - 5CAP H77 179 1.220 2.627 1.720 - 5CAP H78 180 1.319 2.734 1.815 - 5CAP H79 181 1.153 2.707 1.866 - 6CAP C90 182 2.246 2.432 2.602 - 6CAP C91 183 2.341 2.346 2.693 - 6CAP C92 184 2.250 2.256 2.786 - 6CAP C93 185 2.420 2.446 2.782 - 6CAP O10 186 2.428 2.278 2.603 - 6CAP C94 187 2.506 2.178 2.635 - 6CAP O11 188 2.522 2.127 2.743 - 6CAP H80 189 2.313 2.506 2.555 - 6CAP H81 190 2.163 2.478 2.655 - 6CAP H82 191 2.196 2.372 2.525 - 6CAP H83 192 2.303 2.191 2.857 - 6CAP H84 193 2.185 2.188 2.730 - 6CAP H85 194 2.184 2.320 2.845 - 6CAP H86 195 2.475 2.400 2.864 - 6CAP H87 196 2.480 2.509 2.715 - 6CAP H88 197 2.341 2.506 2.826 - 4.31414 4.31414 4.31414 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 97000.0 - 197 - 1TET C1 1 1.161 2.225 1.566 - 1TET O1 2 1.054 2.202 1.505 - 1TET C2 3 1.181 2.179 1.707 - 1TET C3 4 1.073 2.135 1.781 - 1TET C4 5 1.086 2.104 1.918 - 1TET C5 6 1.207 2.109 1.981 - 1TET C6 7 1.229 2.072 2.125 - 1TET C7 8 1.347 2.016 2.179 - 1TET C8 9 1.354 1.998 2.316 - 1TET C9 10 1.250 2.035 2.403 - 1TET O2 11 1.264 2.021 2.543 - 1TET C10 12 1.315 1.900 2.595 - 1TET C11 13 1.141 2.085 2.349 - 1TET C12 14 1.125 2.108 2.213 - 1TET C13 15 1.464 1.965 2.100 - 1TET C14 16 1.453 1.888 1.982 - 1TET C15 17 1.560 1.830 1.921 - 1TET C16 18 1.690 1.858 1.969 - 1TET C17 19 1.707 1.938 2.083 - 1TET C18 20 1.592 1.993 2.145 - 1TET C19 21 1.845 1.984 2.123 - 1TET N1 22 1.921 2.027 2.004 - 1TET C20 23 1.905 1.861 2.188 - 1TET C21 24 1.317 2.161 1.910 - 1TET C22 25 1.305 2.195 1.774 - 1TET H1 26 0.973 2.121 1.742 - 1TET H2 27 0.995 2.076 1.969 - 1TET H3 28 1.439 1.945 2.361 - 1TET H4 29 1.423 1.891 2.578 - 1TET H5 30 1.268 1.818 2.540 - 1TET H6 31 1.299 1.899 2.703 - 1TET H7 32 1.073 2.133 2.418 - 1TET H8 33 1.033 2.156 2.180 - 1TET H9 34 1.358 1.860 1.938 - 1TET H10 35 1.544 1.760 1.839 - 1TET H11 36 1.772 1.813 1.916 - 1TET H12 37 1.611 2.046 2.237 - 1TET H13 38 1.846 2.066 2.196 - 1TET H14 39 1.923 1.960 1.928 - 1TET H15 40 1.889 1.775 2.124 - 1TET H16 41 1.851 1.843 2.282 - 1TET H17 42 2.011 1.881 2.207 - 1TET H18 43 1.411 2.171 1.964 - 1TET H19 44 1.392 2.232 1.719 - 2TET C23 45 1.967 2.154 1.977 - 2TET O3 46 1.947 2.244 2.052 - 2TET C24 47 2.058 2.175 1.865 - 2TET C25 48 2.073 2.298 1.797 - 2TET C26 49 2.162 2.314 1.687 - 2TET C27 50 2.237 2.205 1.641 - 2TET C28 51 2.326 2.224 1.523 - 2TET C29 52 2.454 2.182 1.520 - 2TET C30 53 2.533 2.207 1.408 - 2TET C31 54 2.486 2.271 1.289 - 2TET O4 55 2.554 2.279 1.172 - 2TET C32 56 2.696 2.244 1.178 - 2TET C33 57 2.355 2.324 1.297 - 2TET C34 58 2.282 2.299 1.415 - 2TET C35 59 2.528 2.108 1.629 - 2TET C36 60 2.590 1.983 1.604 - 2TET C37 61 2.647 1.911 1.713 - 2TET C38 62 2.641 1.967 1.841 - 2TET C39 63 2.593 2.096 1.864 - 2TET C40 64 2.535 2.167 1.757 - 2TET C41 65 2.608 2.155 2.004 - 2TET N2 66 2.500 2.248 2.030 - 2TET C42 67 2.743 2.225 2.025 - 2TET C43 68 2.229 2.086 1.706 - 2TET C44 69 2.140 2.071 1.821 - 2TET H20 70 2.015 2.382 1.836 - 2TET H21 71 2.171 2.408 1.633 - 2TET H22 72 2.637 2.176 1.409 - 2TET H23 73 2.741 2.268 1.081 - 2TET H24 74 2.716 2.137 1.189 - 2TET H25 75 2.746 2.298 1.259 - 2TET H26 76 2.301 2.374 1.216 - 2TET H27 77 2.184 2.343 1.414 - 2TET H28 78 2.592 1.942 1.503 - 2TET H29 79 2.693 1.814 1.700 - 2TET H30 80 2.690 1.904 1.915 - 2TET H31 81 2.496 2.269 1.760 - 2TET H32 82 2.600 2.071 2.073 - 2TET H33 83 2.463 2.304 1.952 - 2TET H34 84 2.748 2.328 1.989 - 2TET H35 85 2.821 2.169 1.974 - 2TET H36 86 2.773 2.234 2.130 - 2TET H37 87 2.287 1.999 1.678 - 2TET H38 88 2.135 1.979 1.875 - 3TET C45 89 2.473 2.299 2.152 - 3TET O5 90 2.543 2.262 2.247 - 3TET C46 91 2.370 2.404 2.171 - 3TET C47 92 2.362 2.481 2.285 - 3TET C48 93 2.275 2.587 2.296 - 3TET C49 94 2.186 2.610 2.193 - 3TET C50 95 2.093 2.722 2.201 - 3TET C51 96 2.003 2.745 2.303 - 3TET C52 97 1.929 2.864 2.301 - 3TET C53 98 1.937 2.955 2.196 - 3TET O6 99 1.863 3.072 2.188 - 3TET C54 100 1.782 3.125 2.296 - 3TET C55 101 2.019 2.931 2.091 - 3TET C56 102 2.100 2.813 2.096 - 3TET C57 103 1.993 2.651 2.415 - 3TET C58 104 2.013 2.706 2.543 - 3TET C59 105 2.003 2.626 2.655 - 3TET C60 106 1.975 2.489 2.647 - 3TET C61 107 1.955 2.435 2.516 - 3TET C62 108 1.964 2.515 2.404 - 3TET C63 109 1.925 2.288 2.502 - 3TET N3 110 2.034 2.221 2.433 - 3TET C64 111 1.807 2.243 2.429 - 3TET C65 112 2.200 2.535 2.076 - 3TET C66 113 2.290 2.430 2.066 - 3TET H39 114 2.423 2.455 2.371 - 3TET H40 115 2.266 2.640 2.390 - 3TET H41 116 1.863 2.892 2.382 - 3TET H42 117 1.846 3.161 2.376 - 3TET H43 118 1.713 3.049 2.334 - 3TET H44 119 1.727 3.209 2.253 - 3TET H45 120 2.022 2.990 1.999 - 3TET H46 121 2.174 2.792 2.020 - 3TET H47 122 2.045 2.808 2.562 - 3TET H48 123 2.021 2.675 2.750 - 3TET H49 124 1.970 2.416 2.726 - 3TET H50 125 1.952 2.475 2.304 - 3TET H51 126 1.921 2.251 2.606 - 3TET H52 127 2.050 2.256 2.339 - 3TET H53 128 1.797 2.135 2.430 - 3TET H54 129 1.810 2.274 2.323 - 3TET H55 130 1.716 2.277 2.479 - 3TET H56 131 2.130 2.558 1.997 - 3TET H57 132 2.293 2.380 1.971 - 4TET C67 133 2.098 2.107 2.475 - 4TET O7 134 2.066 2.069 2.589 - 4TET C68 135 2.181 2.036 2.375 - 4TET C69 136 2.254 1.920 2.423 - 4TET C70 137 2.338 1.852 2.342 - 4TET C71 138 2.355 1.889 2.210 - 4TET C72 139 2.436 1.798 2.117 - 4TET C73 140 2.551 1.722 2.157 - 4TET C74 141 2.609 1.628 2.062 - 4TET C75 142 2.551 1.607 1.933 - 4TET O8 143 2.615 1.511 1.851 - 4TET C76 144 2.572 1.487 1.717 - 4TET C77 145 2.449 1.691 1.895 - 4TET C78 146 2.387 1.782 1.985 - 4TET C79 147 2.620 1.738 2.292 - 4TET C80 148 2.664 1.626 2.362 - 4TET C81 149 2.710 1.642 2.491 - 4TET C82 150 2.720 1.771 2.552 - 4TET C83 151 2.689 1.887 2.484 - 4TET C84 152 2.641 1.869 2.354 - 4TET C85 153 2.709 2.029 2.547 - 4TET N4 154 2.591 2.112 2.545 - 4TET C86 155 2.811 2.109 2.466 - 4TET C87 156 2.285 2.000 2.160 - 4TET C88 157 2.199 2.073 2.241 - 4TET H58 158 2.234 1.886 2.524 - 4TET H59 159 2.386 1.759 2.372 - 4TET H60 160 2.693 1.568 2.095 - 4TET H61 161 2.607 1.389 1.684 - 4TET H62 162 2.606 1.569 1.652 - 4TET H63 163 2.464 1.474 1.717 - 4TET H64 164 2.401 1.688 1.798 - 4TET H65 165 2.293 1.824 1.950 - 4TET H66 166 2.664 1.528 2.313 - 4TET H67 167 2.744 1.556 2.549 - 4TET H68 168 2.766 1.777 2.650 - 4TET H69 169 2.617 1.958 2.298 - 4TET H70 170 2.754 2.012 2.645 - 4TET H71 171 2.561 2.170 2.468 - 4TET H72 172 2.900 2.047 2.448 - 4TET H73 173 2.847 2.199 2.518 - 4TET H74 174 2.765 2.134 2.371 - 4TET H75 175 2.304 2.043 2.061 - 4TET H76 176 2.152 2.157 2.191 - 5CAP C89 177 1.281 2.267 1.361 - 5CAP O9 178 1.275 2.270 1.504 - 5CAP H77 179 1.263 2.162 1.334 - 5CAP H78 180 1.375 2.307 1.323 - 5CAP H79 181 1.203 2.332 1.321 - 6CAP C90 182 2.285 2.406 2.683 - 6CAP C91 183 2.374 2.301 2.748 - 6CAP C92 184 2.290 2.206 2.837 - 6CAP C93 185 2.476 2.366 2.843 - 6CAP O10 186 2.433 2.230 2.636 - 6CAP C94 187 2.519 2.130 2.654 - 6CAP O11 188 2.525 2.050 2.748 - 6CAP H80 189 2.334 2.472 2.612 - 6CAP H81 190 2.241 2.469 2.761 - 6CAP H82 191 2.203 2.358 2.630 - 6CAP H83 192 2.351 2.135 2.894 - 6CAP H84 193 2.221 2.147 2.776 - 6CAP H85 194 2.227 2.268 2.902 - 6CAP H86 195 2.524 2.445 2.784 - 6CAP H87 196 2.426 2.416 2.927 - 6CAP H88 197 2.553 2.295 2.876 - 4.31416 4.31416 4.31416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 97400.0 - 197 - 1TET C1 1 1.391 2.014 1.493 - 1TET O1 2 1.298 1.954 1.444 - 1TET C2 3 1.383 2.032 1.640 - 1TET C3 4 1.256 2.041 1.696 - 1TET C4 5 1.243 2.056 1.833 - 1TET C5 6 1.361 2.071 1.911 - 1TET C6 7 1.352 2.084 2.052 - 1TET C7 8 1.434 2.013 2.147 - 1TET C8 9 1.422 2.051 2.277 - 1TET C9 10 1.341 2.158 2.324 - 1TET O2 11 1.348 2.175 2.461 - 1TET C10 12 1.236 2.249 2.517 - 1TET C11 13 1.263 2.225 2.232 - 1TET C12 14 1.268 2.188 2.098 - 1TET C13 15 1.530 1.904 2.115 - 1TET C14 16 1.498 1.796 2.033 - 1TET C15 17 1.595 1.697 1.995 - 1TET C16 18 1.725 1.713 2.045 - 1TET C17 19 1.757 1.821 2.132 - 1TET C18 20 1.660 1.914 2.163 - 1TET C19 21 1.896 1.849 2.181 - 1TET N1 22 1.960 1.907 2.065 - 1TET C20 23 1.973 1.729 2.226 - 1TET C21 24 1.489 2.064 1.849 - 1TET C22 25 1.499 2.035 1.712 - 1TET H1 26 1.172 2.046 1.626 - 1TET H2 27 1.144 2.062 1.878 - 1TET H3 28 1.477 1.997 2.352 - 1TET H4 29 1.250 2.262 2.626 - 1TET H5 30 1.144 2.190 2.514 - 1TET H6 31 1.235 2.346 2.469 - 1TET H7 32 1.202 2.314 2.247 - 1TET H8 33 1.222 2.248 2.019 - 1TET H9 34 1.395 1.791 2.000 - 1TET H10 35 1.563 1.617 1.929 - 1TET H11 36 1.800 1.639 2.023 - 1TET H12 37 1.681 1.994 2.234 - 1TET H13 38 1.893 1.920 2.264 - 1TET H14 39 1.993 1.850 1.988 - 1TET H15 40 2.004 1.664 2.144 - 1TET H16 41 1.912 1.664 2.290 - 1TET H17 42 2.063 1.755 2.281 - 1TET H18 43 1.576 2.073 1.915 - 1TET H19 44 1.598 2.032 1.665 - 2TET C23 45 1.965 2.045 2.048 - 2TET O3 46 1.942 2.122 2.140 - 2TET C24 47 2.031 2.095 1.928 - 2TET C25 48 2.043 2.237 1.908 - 2TET C26 49 2.100 2.297 1.796 - 2TET C27 50 2.152 2.212 1.694 - 2TET C28 51 2.230 2.262 1.573 - 2TET C29 52 2.359 2.213 1.542 - 2TET C30 53 2.421 2.248 1.423 - 2TET C31 54 2.373 2.345 1.338 - 2TET O4 55 2.451 2.378 1.231 - 2TET C32 56 2.378 2.432 1.119 - 2TET C33 57 2.251 2.402 1.374 - 2TET C34 58 2.184 2.365 1.494 - 2TET C35 59 2.433 2.135 1.637 - 2TET C36 60 2.491 2.015 1.604 - 2TET C37 61 2.581 1.947 1.685 - 2TET C38 62 2.612 2.001 1.814 - 2TET C39 63 2.549 2.121 1.851 - 2TET C40 64 2.458 2.183 1.764 - 2TET C41 65 2.572 2.181 1.993 - 2TET N2 66 2.458 2.255 2.039 - 2TET C42 67 2.700 2.269 1.983 - 2TET C43 68 2.141 2.074 1.717 - 2TET C44 69 2.083 2.016 1.825 - 2TET H20 70 2.016 2.307 1.986 - 2TET H21 71 2.118 2.404 1.787 - 2TET H22 72 2.521 2.210 1.403 - 2TET H23 73 2.426 2.412 1.024 - 2TET H24 74 2.369 2.541 1.125 - 2TET H25 75 2.274 2.394 1.113 - 2TET H26 76 2.200 2.483 1.322 - 2TET H27 77 2.099 2.425 1.526 - 2TET H28 78 2.473 1.976 1.505 - 2TET H29 79 2.621 1.852 1.654 - 2TET H30 80 2.676 1.955 1.888 - 2TET H31 81 2.412 2.276 1.796 - 2TET H32 82 2.597 2.101 2.062 - 2TET H33 83 2.387 2.264 1.966 - 2TET H34 84 2.727 2.301 2.084 - 2TET H35 85 2.677 2.355 1.920 - 2TET H36 86 2.779 2.212 1.934 - 2TET H37 87 2.183 2.008 1.642 - 2TET H38 88 2.084 1.907 1.831 - 3TET C45 89 2.440 2.324 2.161 - 3TET O5 90 2.525 2.306 2.248 - 3TET C46 91 2.337 2.427 2.190 - 3TET C47 92 2.309 2.488 2.316 - 3TET C48 93 2.205 2.578 2.334 - 3TET C49 94 2.116 2.606 2.225 - 3TET C50 95 2.006 2.701 2.254 - 3TET C51 96 1.925 2.720 2.369 - 3TET C52 97 1.833 2.822 2.381 - 3TET C53 98 1.808 2.915 2.275 - 3TET O6 99 1.724 3.026 2.292 - 3TET C54 100 1.741 3.137 2.202 - 3TET C55 101 1.893 2.910 2.169 - 3TET C56 102 1.989 2.804 2.159 - 3TET C57 103 1.927 2.621 2.480 - 3TET C58 104 1.937 2.657 2.616 - 3TET C59 105 1.941 2.557 2.716 - 3TET C60 106 1.931 2.421 2.679 - 3TET C61 107 1.904 2.385 2.547 - 3TET C62 108 1.899 2.488 2.448 - 3TET C63 109 1.875 2.237 2.515 - 3TET N3 110 1.993 2.184 2.447 - 3TET C64 111 1.756 2.219 2.422 - 3TET C65 112 2.144 2.552 2.101 - 3TET C66 113 2.253 2.464 2.087 - 3TET H39 114 2.363 2.458 2.405 - 3TET H40 115 2.199 2.613 2.437 - 3TET H41 116 1.777 2.823 2.474 - 3TET H42 117 1.714 3.104 2.102 - 3TET H43 118 1.843 3.177 2.202 - 3TET H44 119 1.671 3.216 2.230 - 3TET H45 120 1.883 2.985 2.090 - 3TET H46 121 2.056 2.792 2.075 - 3TET H47 122 1.942 2.763 2.641 - 3TET H48 123 1.959 2.576 2.820 - 3TET H49 124 1.938 2.337 2.748 - 3TET H50 125 1.888 2.461 2.343 - 3TET H51 126 1.846 2.190 2.609 - 3TET H52 127 1.997 2.202 2.347 - 3TET H53 128 1.728 2.113 2.418 - 3TET H54 129 1.776 2.256 2.321 - 3TET H55 130 1.672 2.265 2.475 - 3TET H56 131 2.082 2.564 2.012 - 3TET H57 132 2.273 2.418 1.990 - 4TET C67 133 2.084 2.102 2.506 - 4TET O7 134 2.066 2.054 2.618 - 4TET C68 135 2.188 2.040 2.421 - 4TET C69 136 2.262 1.926 2.464 - 4TET C70 137 2.344 1.857 2.372 - 4TET C71 138 2.352 1.906 2.240 - 4TET C72 139 2.423 1.833 2.136 - 4TET C73 140 2.556 1.776 2.156 - 4TET C74 141 2.605 1.693 2.052 - 4TET C75 142 2.545 1.679 1.926 - 4TET O8 143 2.575 1.598 1.820 - 4TET C76 144 2.695 1.525 1.830 - 4TET C77 145 2.427 1.748 1.901 - 4TET C78 146 2.364 1.818 2.007 - 4TET C79 147 2.638 1.786 2.280 - 4TET C80 148 2.703 1.676 2.347 - 4TET C81 149 2.790 1.702 2.453 - 4TET C82 150 2.811 1.840 2.496 - 4TET C83 151 2.746 1.945 2.428 - 4TET C84 152 2.664 1.915 2.322 - 4TET C85 153 2.758 2.089 2.470 - 4TET N4 154 2.630 2.152 2.495 - 4TET C86 155 2.846 2.166 2.374 - 4TET C87 156 2.278 2.020 2.200 - 4TET C88 157 2.206 2.093 2.293 - 4TET H58 158 2.251 1.896 2.569 - 4TET H59 159 2.402 1.772 2.406 - 4TET H60 160 2.694 1.631 2.067 - 4TET H61 161 2.726 1.488 1.733 - 4TET H62 162 2.676 1.437 1.893 - 4TET H63 163 2.785 1.573 1.868 - 4TET H64 164 2.383 1.742 1.802 - 4TET H65 165 2.270 1.868 1.985 - 4TET H66 166 2.679 1.578 2.306 - 4TET H67 167 2.847 1.621 2.496 - 4TET H68 168 2.884 1.859 2.572 - 4TET H69 169 2.613 1.996 2.271 - 4TET H70 170 2.810 2.080 2.567 - 4TET H71 171 2.597 2.219 2.425 - 4TET H72 172 2.801 2.171 2.275 - 4TET H73 173 2.945 2.120 2.371 - 4TET H74 174 2.860 2.268 2.411 - 4TET H75 175 2.287 2.056 2.099 - 4TET H76 176 2.153 2.182 2.258 - 5CAP C89 177 1.516 2.020 1.281 - 5CAP O9 178 1.503 2.046 1.421 - 5CAP H77 179 1.464 1.927 1.257 - 5CAP H78 180 1.622 2.007 1.253 - 5CAP H79 181 1.472 2.105 1.229 - 6CAP C90 182 2.307 2.412 2.694 - 6CAP C91 183 2.406 2.300 2.731 - 6CAP C92 184 2.328 2.180 2.776 - 6CAP C93 185 2.483 2.358 2.841 - 6CAP O10 186 2.488 2.273 2.618 - 6CAP C94 187 2.577 2.177 2.620 - 6CAP O11 188 2.621 2.116 2.717 - 6CAP H80 189 2.222 2.425 2.760 - 6CAP H81 190 2.260 2.385 2.598 - 6CAP H82 191 2.362 2.506 2.683 - 6CAP H83 192 2.390 2.117 2.840 - 6CAP H84 193 2.303 2.111 2.695 - 6CAP H85 194 2.241 2.208 2.836 - 6CAP H86 195 2.539 2.445 2.805 - 6CAP H87 196 2.424 2.392 2.927 - 6CAP H88 197 2.558 2.291 2.884 - 4.30386 4.30386 4.30386 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98000.0 - 197 - 1TET C1 1 1.713 1.497 2.111 - 1TET O1 2 1.785 1.500 2.011 - 1TET C2 3 1.613 1.597 2.126 - 1TET C3 4 1.577 1.647 2.254 - 1TET C4 5 1.481 1.748 2.273 - 1TET C5 6 1.420 1.801 2.160 - 1TET C6 7 1.321 1.901 2.192 - 1TET C7 8 1.325 2.039 2.140 - 1TET C8 9 1.218 2.122 2.172 - 1TET C9 10 1.110 2.081 2.241 - 1TET O2 11 1.007 2.173 2.253 - 1TET C10 12 0.890 2.136 2.331 - 1TET C11 13 1.108 1.951 2.292 - 1TET C12 14 1.213 1.861 2.270 - 1TET C13 15 1.439 2.090 2.058 - 1TET C14 16 1.420 2.154 1.930 - 1TET C15 17 1.530 2.190 1.853 - 1TET C16 18 1.656 2.162 1.900 - 1TET C17 19 1.677 2.095 2.021 - 1TET C18 20 1.568 2.057 2.096 - 1TET C19 21 1.820 2.067 2.076 - 1TET N1 22 1.919 2.112 1.986 - 1TET C20 23 1.845 1.918 2.104 - 1TET C21 24 1.449 1.753 2.032 - 1TET C22 25 1.545 1.648 2.015 - 1TET H1 26 1.634 1.601 2.334 - 1TET H2 27 1.462 1.782 2.374 - 1TET H3 28 1.222 2.225 2.140 - 1TET H4 29 0.816 2.217 2.328 - 1TET H5 30 0.913 2.114 2.435 - 1TET H6 31 0.848 2.047 2.285 - 1TET H7 32 1.038 1.920 2.368 - 1TET H8 33 1.218 1.757 2.301 - 1TET H9 34 1.318 2.169 1.894 - 1TET H10 35 1.516 2.260 1.771 - 1TET H11 36 1.741 2.196 1.840 - 1TET H12 37 1.579 2.004 2.190 - 1TET H13 38 1.829 2.117 2.172 - 1TET H14 39 1.943 2.050 1.909 - 1TET H15 40 1.777 1.875 2.178 - 1TET H16 41 1.947 1.900 2.139 - 1TET H17 42 1.820 1.853 2.019 - 1TET H18 43 1.403 1.796 1.944 - 1TET H19 44 1.571 1.610 1.916 - 2TET C23 45 1.968 2.243 1.966 - 2TET O3 46 1.953 2.317 2.062 - 2TET C24 47 2.054 2.273 1.857 - 2TET C25 48 2.065 2.407 1.812 - 2TET C26 49 2.153 2.447 1.705 - 2TET C27 50 2.228 2.343 1.644 - 2TET C28 51 2.312 2.369 1.528 - 2TET C29 52 2.434 2.305 1.501 - 2TET C30 53 2.491 2.315 1.373 - 2TET C31 54 2.440 2.394 1.278 - 2TET O4 55 2.512 2.398 1.161 - 2TET C32 56 2.464 2.461 1.041 - 2TET C33 57 2.318 2.459 1.304 - 2TET C34 58 2.253 2.442 1.423 - 2TET C35 59 2.502 2.222 1.602 - 2TET C36 60 2.548 2.095 1.572 - 2TET C37 61 2.610 2.019 1.669 - 2TET C38 62 2.631 2.077 1.796 - 2TET C39 63 2.584 2.209 1.831 - 2TET C40 64 2.523 2.285 1.728 - 2TET C41 65 2.605 2.266 1.967 - 2TET N2 66 2.489 2.340 2.014 - 2TET C42 67 2.723 2.359 1.961 - 2TET C43 68 2.205 2.211 1.682 - 2TET C44 69 2.122 2.175 1.784 - 2TET H20 70 2.008 2.493 1.847 - 2TET H21 71 2.165 2.552 1.680 - 2TET H22 72 2.590 2.278 1.348 - 2TET H23 73 2.374 2.406 1.011 - 2TET H24 74 2.546 2.464 0.969 - 2TET H25 75 2.444 2.566 1.066 - 2TET H26 76 2.273 2.518 1.223 - 2TET H27 77 2.152 2.482 1.434 - 2TET H28 78 2.542 2.054 1.471 - 2TET H29 79 2.651 1.923 1.638 - 2TET H30 80 2.679 2.010 1.866 - 2TET H31 81 2.486 2.385 1.744 - 2TET H32 82 2.629 2.182 2.033 - 2TET H33 83 2.441 2.394 1.941 - 2TET H34 84 2.753 2.401 2.058 - 2TET H35 85 2.706 2.442 1.892 - 2TET H36 86 2.813 2.311 1.921 - 2TET H37 87 2.257 2.137 1.622 - 2TET H38 88 2.125 2.071 1.814 - 3TET C45 89 2.446 2.347 2.144 - 3TET O5 90 2.510 2.288 2.225 - 3TET C46 91 2.339 2.435 2.184 - 3TET C47 92 2.250 2.480 2.091 - 3TET C48 93 2.155 2.584 2.117 - 3TET C49 94 2.147 2.641 2.245 - 3TET C50 95 2.054 2.749 2.272 - 3TET C51 96 1.970 2.749 2.386 - 3TET C52 97 1.898 2.868 2.409 - 3TET C53 98 1.892 2.967 2.318 - 3TET O6 99 1.805 3.068 2.352 - 3TET C54 100 1.762 3.159 2.247 - 3TET C55 101 1.977 2.964 2.204 - 3TET C56 102 2.056 2.852 2.182 - 3TET C57 103 1.958 2.638 2.481 - 3TET C58 104 1.969 2.666 2.621 - 3TET C59 105 1.940 2.566 2.708 - 3TET C60 106 1.908 2.439 2.668 - 3TET C61 107 1.902 2.405 2.529 - 3TET C62 108 1.922 2.510 2.435 - 3TET C63 109 1.866 2.267 2.477 - 3TET N3 110 1.977 2.208 2.398 - 3TET C64 111 1.736 2.278 2.397 - 3TET C65 112 2.244 2.600 2.343 - 3TET C66 113 2.332 2.498 2.314 - 3TET H39 114 2.255 2.438 1.991 - 3TET H40 115 2.092 2.617 2.036 - 3TET H41 116 1.847 2.884 2.503 - 3TET H42 117 1.745 3.101 2.156 - 3TET H43 118 1.840 3.235 2.236 - 3TET H44 119 1.668 3.211 2.267 - 3TET H45 120 1.971 3.047 2.134 - 3TET H46 121 2.128 2.848 2.102 - 3TET H47 122 1.988 2.765 2.659 - 3TET H48 123 1.925 2.596 2.811 - 3TET H49 124 1.873 2.372 2.748 - 3TET H50 125 1.918 2.491 2.329 - 3TET H51 126 1.851 2.202 2.564 - 3TET H52 127 1.999 2.242 2.304 - 3TET H53 128 1.686 2.181 2.384 - 3TET H54 129 1.752 2.312 2.294 - 3TET H55 130 1.663 2.342 2.445 - 3TET H56 131 2.233 2.646 2.441 - 3TET H57 132 2.397 2.470 2.396 - 4TET C67 133 2.068 2.110 2.440 - 4TET O7 134 2.049 2.061 2.550 - 4TET C68 135 2.164 2.047 2.342 - 4TET C69 136 2.188 2.103 2.217 - 4TET C70 137 2.268 2.045 2.119 - 4TET C71 138 2.321 1.922 2.140 - 4TET C72 139 2.403 1.856 2.039 - 4TET C73 140 2.512 1.777 2.058 - 4TET C74 141 2.574 1.716 1.951 - 4TET C75 142 2.521 1.723 1.825 - 4TET O8 143 2.597 1.670 1.723 - 4TET C76 144 2.522 1.635 1.606 - 4TET C77 145 2.407 1.804 1.801 - 4TET C78 146 2.347 1.858 1.912 - 4TET C79 147 2.584 1.782 2.185 - 4TET C80 148 2.615 1.662 2.251 - 4TET C81 149 2.690 1.670 2.368 - 4TET C82 150 2.730 1.790 2.426 - 4TET C83 151 2.706 1.910 2.349 - 4TET C84 152 2.630 1.901 2.234 - 4TET C85 153 2.739 2.046 2.414 - 4TET N4 154 2.623 2.122 2.446 - 4TET C86 155 2.823 2.131 2.320 - 4TET C87 156 2.293 1.856 2.257 - 4TET C88 157 2.220 1.921 2.361 - 4TET H58 158 2.163 2.207 2.197 - 4TET H59 159 2.292 2.096 2.026 - 4TET H60 160 2.664 1.659 1.969 - 4TET H61 161 2.525 1.718 1.534 - 4TET H62 162 2.423 1.596 1.632 - 4TET H63 163 2.572 1.551 1.557 - 4TET H64 164 2.360 1.825 1.705 - 4TET H65 165 2.252 1.908 1.895 - 4TET H66 166 2.589 1.567 2.207 - 4TET H67 167 2.712 1.576 2.417 - 4TET H68 168 2.781 1.793 2.521 - 4TET H69 169 2.596 1.990 2.182 - 4TET H70 170 2.800 2.032 2.504 - 4TET H71 171 2.586 2.180 2.371 - 4TET H72 172 2.917 2.083 2.297 - 4TET H73 173 2.849 2.227 2.367 - 4TET H74 174 2.774 2.161 2.227 - 4TET H75 175 2.331 1.755 2.277 - 4TET H76 176 2.206 1.871 2.456 - 5CAP C89 177 1.811 1.287 2.179 - 5CAP O9 178 1.716 1.396 2.206 - 5CAP H77 179 1.770 1.216 2.107 - 5CAP H78 180 1.824 1.229 2.272 - 5CAP H79 181 1.906 1.329 2.146 - 6CAP C90 182 2.506 2.305 2.813 - 6CAP C91 183 2.405 2.236 2.710 - 6CAP C92 184 2.292 2.341 2.674 - 6CAP C93 185 2.334 2.117 2.764 - 6CAP O10 186 2.469 2.213 2.581 - 6CAP C94 187 2.569 2.126 2.571 - 6CAP O11 188 2.605 2.045 2.658 - 6CAP H80 189 2.591 2.243 2.840 - 6CAP H81 190 2.444 2.325 2.900 - 6CAP H82 191 2.544 2.402 2.776 - 6CAP H83 192 2.225 2.299 2.599 - 6CAP H84 193 2.337 2.434 2.637 - 6CAP H85 194 2.229 2.369 2.760 - 6CAP H86 195 2.291 2.059 2.682 - 6CAP H87 196 2.405 2.057 2.820 - 6CAP H88 197 2.249 2.144 2.830 - 4.32029 4.32029 4.32029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 99400.0 - 197 - 1TET C1 1 1.353 1.559 1.460 - 1TET O1 2 1.259 1.474 1.448 - 1TET C2 3 1.339 1.673 1.549 - 1TET C3 4 1.210 1.713 1.578 - 1TET C4 5 1.185 1.828 1.659 - 1TET C5 6 1.292 1.897 1.716 - 1TET C6 7 1.274 2.007 1.807 - 1TET C7 8 1.347 2.028 1.927 - 1TET C8 9 1.313 2.126 2.012 - 1TET C9 10 1.211 2.214 1.985 - 1TET O2 11 1.184 2.317 2.083 - 1TET C10 12 1.060 2.389 2.076 - 1TET C11 13 1.140 2.204 1.868 - 1TET C12 14 1.171 2.102 1.778 - 1TET C13 15 1.463 1.945 1.982 - 1TET C14 16 1.451 1.803 1.978 - 1TET C15 17 1.550 1.719 2.024 - 1TET C16 18 1.665 1.774 2.081 - 1TET C17 19 1.679 1.914 2.095 - 1TET C18 20 1.585 1.997 2.035 - 1TET C19 21 1.794 1.983 2.170 - 1TET N1 22 1.877 2.051 2.077 - 1TET C20 23 1.878 1.879 2.249 - 1TET C21 24 1.420 1.864 1.676 - 1TET C22 25 1.442 1.754 1.592 - 1TET H1 26 1.127 1.663 1.529 - 1TET H2 27 1.086 1.867 1.678 - 1TET H3 28 1.357 2.138 2.110 - 1TET H4 29 1.052 2.441 1.979 - 1TET H5 30 1.052 2.461 2.158 - 1TET H6 31 0.975 2.321 2.082 - 1TET H7 32 1.058 2.273 1.855 - 1TET H8 33 1.111 2.089 1.689 - 1TET H9 34 1.363 1.755 1.937 - 1TET H10 35 1.535 1.612 2.014 - 1TET H11 36 1.740 1.706 2.121 - 1TET H12 37 1.596 2.105 2.030 - 1TET H13 38 1.749 2.049 2.245 - 1TET H14 39 1.884 2.017 1.981 - 1TET H15 40 1.953 1.926 2.313 - 1TET H16 41 1.942 1.815 2.188 - 1TET H17 42 1.822 1.816 2.317 - 1TET H18 43 1.503 1.925 1.709 - 1TET H19 44 1.544 1.725 1.570 - 2TET C23 45 1.917 2.182 2.088 - 2TET O3 46 1.891 2.254 2.180 - 2TET C24 47 2.003 2.230 1.976 - 2TET C25 48 1.999 2.369 1.934 - 2TET C26 49 2.078 2.405 1.828 - 2TET C27 50 2.150 2.311 1.754 - 2TET C28 51 2.223 2.364 1.632 - 2TET C29 52 2.354 2.315 1.590 - 2TET C30 53 2.404 2.356 1.462 - 2TET C31 54 2.337 2.446 1.379 - 2TET O4 55 2.386 2.489 1.258 - 2TET C32 56 2.527 2.464 1.230 - 2TET C33 57 2.210 2.485 1.423 - 2TET C34 58 2.162 2.454 1.549 - 2TET C35 59 2.441 2.233 1.677 - 2TET C36 60 2.505 2.118 1.631 - 2TET C37 61 2.592 2.052 1.713 - 2TET C38 62 2.624 2.098 1.837 - 2TET C39 63 2.558 2.212 1.885 - 2TET C40 64 2.468 2.283 1.805 - 2TET C41 65 2.602 2.276 2.019 - 2TET N2 66 2.490 2.344 2.078 - 2TET C42 67 2.712 2.385 2.002 - 2TET C43 68 2.144 2.178 1.787 - 2TET C44 69 2.074 2.138 1.900 - 2TET H20 70 1.938 2.437 1.991 - 2TET H21 71 2.083 2.510 1.805 - 2TET H22 72 2.500 2.314 1.434 - 2TET H23 73 2.591 2.498 1.311 - 2TET H24 74 2.557 2.496 1.130 - 2TET H25 75 2.542 2.355 1.222 - 2TET H26 76 2.163 2.558 1.357 - 2TET H27 77 2.065 2.492 1.575 - 2TET H28 78 2.482 2.077 1.532 - 2TET H29 79 2.637 1.959 1.680 - 2TET H30 80 2.700 2.042 1.890 - 2TET H31 81 2.425 2.377 1.839 - 2TET H32 82 2.640 2.195 2.081 - 2TET H33 83 2.426 2.396 2.020 - 2TET H34 84 2.725 2.443 2.093 - 2TET H35 85 2.695 2.450 1.915 - 2TET H36 86 2.810 2.338 1.986 - 2TET H37 87 2.194 2.097 1.733 - 2TET H38 88 2.068 2.031 1.916 - 3TET C45 89 2.462 2.347 2.211 - 3TET O5 90 2.544 2.296 2.285 - 3TET C46 91 2.354 2.426 2.261 - 3TET C47 92 2.361 2.461 2.398 - 3TET C48 93 2.277 2.561 2.451 - 3TET C49 94 2.178 2.625 2.368 - 3TET C50 95 2.099 2.740 2.430 - 3TET C51 96 2.023 2.732 2.552 - 3TET C52 97 1.967 2.847 2.609 - 3TET C53 98 1.982 2.972 2.543 - 3TET O6 99 1.927 3.092 2.586 - 3TET C54 100 1.869 3.089 2.712 - 3TET C55 101 2.044 2.976 2.416 - 3TET C56 102 2.099 2.863 2.362 - 3TET C57 103 2.002 2.604 2.622 - 3TET C58 104 2.020 2.601 2.758 - 3TET C59 105 2.003 2.479 2.833 - 3TET C60 106 1.964 2.361 2.769 - 3TET C61 107 1.944 2.364 2.627 - 3TET C62 108 1.955 2.490 2.561 - 3TET C63 109 1.902 2.241 2.555 - 3TET N3 110 2.006 2.215 2.453 - 3TET C64 111 1.760 2.242 2.489 - 3TET C65 112 2.162 2.579 2.234 - 3TET C66 113 2.254 2.488 2.181 - 3TET H39 114 2.439 2.421 2.462 - 3TET H40 115 2.299 2.589 2.553 - 3TET H41 116 1.910 2.837 2.701 - 3TET H42 117 1.943 3.067 2.791 - 3TET H43 118 1.785 3.021 2.722 - 3TET H44 119 1.822 3.185 2.738 - 3TET H45 120 2.050 3.066 2.356 - 3TET H46 121 2.160 2.881 2.273 - 3TET H47 122 2.047 2.693 2.810 - 3TET H48 123 2.016 2.485 2.941 - 3TET H49 124 1.953 2.265 2.820 - 3TET H50 125 1.939 2.494 2.454 - 3TET H51 126 1.889 2.159 2.626 - 3TET H52 127 2.005 2.270 2.367 - 3TET H53 128 1.715 2.146 2.461 - 3TET H54 129 1.759 2.299 2.396 - 3TET H55 130 1.697 2.294 2.561 - 3TET H56 131 2.088 2.612 2.164 - 3TET H57 132 2.255 2.466 2.075 - 4TET C67 133 2.101 2.111 2.468 - 4TET O7 134 2.096 2.050 2.575 - 4TET C68 135 2.201 2.068 2.368 - 4TET C69 136 2.264 1.945 2.393 - 4TET C70 137 2.347 1.885 2.299 - 4TET C71 138 2.366 1.951 2.178 - 4TET C72 139 2.435 1.884 2.066 - 4TET C73 140 2.551 1.802 2.070 - 4TET C74 141 2.578 1.713 1.960 - 4TET C75 142 2.510 1.717 1.843 - 4TET O8 143 2.552 1.668 1.721 - 4TET C76 144 2.670 1.583 1.713 - 4TET C77 145 2.399 1.806 1.837 - 4TET C78 146 2.356 1.882 1.946 - 4TET C79 147 2.640 1.800 2.192 - 4TET C80 148 2.701 1.686 2.237 - 4TET C81 149 2.785 1.685 2.351 - 4TET C82 150 2.809 1.804 2.423 - 4TET C83 151 2.751 1.925 2.375 - 4TET C84 152 2.671 1.921 2.258 - 4TET C85 153 2.783 2.057 2.441 - 4TET N4 154 2.655 2.129 2.477 - 4TET C86 155 2.870 2.145 2.347 - 4TET C87 156 2.304 2.079 2.154 - 4TET C88 157 2.223 2.134 2.248 - 4TET H58 158 2.249 1.889 2.484 - 4TET H59 159 2.401 1.794 2.322 - 4TET H60 160 2.664 1.646 1.958 - 4TET H61 161 2.758 1.638 1.748 - 4TET H62 162 2.688 1.556 1.609 - 4TET H63 163 2.658 1.494 1.774 - 4TET H64 164 2.355 1.822 1.739 - 4TET H65 165 2.273 1.952 1.942 - 4TET H66 166 2.687 1.598 2.175 - 4TET H67 167 2.825 1.589 2.384 - 4TET H68 168 2.871 1.804 2.512 - 4TET H69 169 2.643 2.019 2.220 - 4TET H70 170 2.841 2.046 2.532 - 4TET H71 171 2.611 2.188 2.407 - 4TET H72 172 2.892 2.244 2.388 - 4TET H73 173 2.827 2.161 2.249 - 4TET H74 174 2.964 2.092 2.332 - 4TET H75 175 2.328 2.129 2.061 - 4TET H76 176 2.179 2.232 2.235 - 5CAP C89 177 1.494 1.432 1.325 - 5CAP O9 178 1.474 1.543 1.415 - 5CAP H77 179 1.513 1.338 1.378 - 5CAP H78 180 1.589 1.449 1.273 - 5CAP H79 181 1.409 1.422 1.257 - 6CAP C90 182 2.333 2.356 2.721 - 6CAP C91 183 2.438 2.247 2.751 - 6CAP C92 184 2.363 2.119 2.797 - 6CAP C93 185 2.530 2.287 2.870 - 6CAP O10 186 2.513 2.237 2.628 - 6CAP C94 187 2.594 2.132 2.603 - 6CAP O11 188 2.625 2.046 2.679 - 6CAP H80 189 2.259 2.321 2.649 - 6CAP H81 190 2.383 2.446 2.684 - 6CAP H82 191 2.281 2.391 2.809 - 6CAP H83 192 2.338 2.063 2.707 - 6CAP H84 193 2.263 2.140 2.837 - 6CAP H85 194 2.431 2.052 2.851 - 6CAP H86 195 2.559 2.392 2.858 - 6CAP H87 196 2.467 2.275 2.959 - 6CAP H88 197 2.616 2.223 2.884 - 4.32680 4.32680 4.32680 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 99600.0 - 197 - 1TET C1 1 1.521 2.165 2.677 - 1TET O1 2 1.564 2.063 2.728 - 1TET C2 3 1.458 2.151 2.542 - 1TET C3 4 1.439 2.268 2.467 - 1TET C4 5 1.398 2.262 2.335 - 1TET C5 6 1.366 2.134 2.277 - 1TET C6 7 1.313 2.126 2.134 - 1TET C7 8 1.360 2.040 2.035 - 1TET C8 9 1.298 2.043 1.912 - 1TET C9 10 1.192 2.129 1.883 - 1TET O2 11 1.120 2.129 1.765 - 1TET C10 12 1.131 2.021 1.674 - 1TET C11 13 1.147 2.215 1.985 - 1TET C12 14 1.213 2.215 2.109 - 1TET C13 15 1.472 1.946 2.055 - 1TET C14 16 1.449 1.819 2.012 - 1TET C15 17 1.553 1.724 2.022 - 1TET C16 18 1.683 1.768 2.076 - 1TET C17 19 1.706 1.896 2.118 - 1TET C18 20 1.601 1.988 2.103 - 1TET C19 21 1.838 1.946 2.169 - 1TET N1 22 1.921 1.982 2.058 - 1TET C20 23 1.920 1.845 2.255 - 1TET C21 24 1.382 2.020 2.355 - 1TET C22 25 1.432 2.027 2.485 - 1TET H1 26 1.463 2.365 2.509 - 1TET H2 27 1.385 2.355 2.281 - 1TET H3 28 1.332 1.975 1.834 - 1TET H4 29 1.083 2.044 1.580 - 1TET H5 30 1.093 1.926 1.714 - 1TET H6 31 1.237 2.001 1.651 - 1TET H7 32 1.072 2.290 1.962 - 1TET H8 33 1.183 2.290 2.182 - 1TET H9 34 1.349 1.786 1.981 - 1TET H10 35 1.533 1.624 1.987 - 1TET H11 36 1.761 1.693 2.088 - 1TET H12 37 1.609 2.094 2.131 - 1TET H13 38 1.816 2.033 2.232 - 1TET H14 39 1.940 1.911 1.988 - 1TET H15 40 2.003 1.898 2.305 - 1TET H16 41 1.958 1.770 2.185 - 1TET H17 42 1.862 1.800 2.336 - 1TET H18 43 1.360 1.919 2.323 - 1TET H19 44 1.440 1.937 2.545 - 2TET C23 45 1.941 2.112 2.017 - 2TET O3 46 1.902 2.206 2.085 - 2TET C24 47 2.014 2.142 1.889 - 2TET C25 48 2.009 2.269 1.824 - 2TET C26 49 2.082 2.283 1.703 - 2TET C27 50 2.161 2.184 1.646 - 2TET C28 51 2.216 2.202 1.512 - 2TET C29 52 2.339 2.155 1.475 - 2TET C30 53 2.388 2.171 1.343 - 2TET C31 54 2.316 2.229 1.242 - 2TET O4 55 2.368 2.231 1.120 - 2TET C32 56 2.322 2.321 1.027 - 2TET C33 57 2.182 2.263 1.275 - 2TET C34 58 2.140 2.255 1.405 - 2TET C35 59 2.439 2.090 1.564 - 2TET C36 60 2.492 1.965 1.525 - 2TET C37 61 2.584 1.898 1.616 - 2TET C38 62 2.614 1.960 1.738 - 2TET C39 63 2.556 2.084 1.773 - 2TET C40 64 2.476 2.150 1.682 - 2TET C41 65 2.594 2.147 1.904 - 2TET N2 66 2.476 2.214 1.962 - 2TET C42 67 2.707 2.250 1.879 - 2TET C43 68 2.171 2.064 1.714 - 2TET C44 69 2.100 2.044 1.831 - 2TET H20 70 1.950 2.347 1.867 - 2TET H21 71 2.056 2.374 1.651 - 2TET H22 72 2.489 2.138 1.325 - 2TET H23 73 2.398 2.318 0.948 - 2TET H24 74 2.322 2.421 1.073 - 2TET H25 75 2.228 2.300 0.976 - 2TET H26 76 2.117 2.301 1.197 - 2TET H27 77 2.042 2.296 1.431 - 2TET H28 78 2.453 1.915 1.437 - 2TET H29 79 2.627 1.799 1.602 - 2TET H30 80 2.696 1.913 1.792 - 2TET H31 81 2.435 2.247 1.710 - 2TET H32 82 2.633 2.071 1.972 - 2TET H33 83 2.389 2.201 1.908 - 2TET H34 84 2.770 2.251 1.969 - 2TET H35 85 2.664 2.347 1.852 - 2TET H36 86 2.775 2.217 1.800 - 2TET H37 87 2.223 1.977 1.672 - 2TET H38 88 2.108 1.948 1.881 - 3TET C45 89 2.462 2.274 2.089 - 3TET O5 90 2.556 2.261 2.166 - 3TET C46 91 2.351 2.371 2.105 - 3TET C47 92 2.263 2.400 1.995 - 3TET C48 93 2.163 2.497 2.014 - 3TET C49 94 2.137 2.563 2.139 - 3TET C50 95 2.028 2.663 2.155 - 3TET C51 96 1.954 2.693 2.272 - 3TET C52 97 1.861 2.804 2.272 - 3TET C53 98 1.839 2.882 2.162 - 3TET O6 99 1.738 2.980 2.149 - 3TET C54 100 1.662 3.009 2.266 - 3TET C55 101 1.907 2.848 2.045 - 3TET C56 102 2.002 2.750 2.044 - 3TET C57 103 1.961 2.607 2.396 - 3TET C58 104 1.975 2.664 2.523 - 3TET C59 105 1.966 2.586 2.639 - 3TET C60 106 1.950 2.447 2.625 - 3TET C61 107 1.944 2.387 2.500 - 3TET C62 108 1.949 2.463 2.387 - 3TET C63 109 1.921 2.242 2.489 - 3TET N3 110 2.023 2.189 2.408 - 3TET C64 111 1.786 2.215 2.433 - 3TET C65 112 2.230 2.533 2.245 - 3TET C66 113 2.328 2.436 2.231 - 3TET H39 114 2.281 2.358 1.897 - 3TET H40 115 2.092 2.519 1.935 - 3TET H41 116 1.802 2.819 2.363 - 3TET H42 117 1.726 3.024 2.352 - 3TET H43 118 1.590 2.930 2.290 - 3TET H44 119 1.604 3.099 2.247 - 3TET H45 120 1.893 2.909 1.956 - 3TET H46 121 2.051 2.743 1.948 - 3TET H47 122 1.992 2.770 2.537 - 3TET H48 123 1.977 2.641 2.732 - 3TET H49 124 1.935 2.387 2.714 - 3TET H50 125 1.930 2.431 2.285 - 3TET H51 126 1.914 2.197 2.587 - 3TET H52 127 2.003 2.173 2.309 - 3TET H53 128 1.713 2.272 2.492 - 3TET H54 129 1.759 2.109 2.440 - 3TET H55 130 1.787 2.242 2.327 - 3TET H56 131 2.208 2.576 2.342 - 3TET H57 132 2.401 2.414 2.309 - 4TET C67 133 2.127 2.110 2.452 - 4TET O7 134 2.136 2.073 2.569 - 4TET C68 135 2.219 2.035 2.352 - 4TET C69 136 2.232 2.070 2.216 - 4TET C70 137 2.305 1.985 2.138 - 4TET C71 138 2.373 1.874 2.184 - 4TET C72 139 2.445 1.791 2.081 - 4TET C73 140 2.579 1.750 2.093 - 4TET C74 141 2.633 1.677 1.986 - 4TET C75 142 2.554 1.648 1.871 - 4TET O8 143 2.627 1.586 1.772 - 4TET C76 144 2.552 1.544 1.659 - 4TET C77 145 2.421 1.688 1.868 - 4TET C78 146 2.367 1.758 1.971 - 4TET C79 147 2.664 1.783 2.209 - 4TET C80 148 2.751 1.686 2.267 - 4TET C81 149 2.841 1.728 2.364 - 4TET C82 150 2.848 1.855 2.415 - 4TET C83 151 2.771 1.960 2.352 - 4TET C84 152 2.682 1.918 2.250 - 4TET C85 153 2.790 2.102 2.399 - 4TET N4 154 2.669 2.173 2.417 - 4TET C86 155 2.878 2.178 2.301 - 4TET C87 156 2.370 1.835 2.319 - 4TET C88 157 2.293 1.917 2.401 - 4TET H58 158 2.180 2.157 2.176 - 4TET H59 159 2.313 2.006 2.032 - 4TET H60 160 2.732 1.632 1.983 - 4TET H61 161 2.473 1.472 1.687 - 4TET H62 162 2.611 1.493 1.583 - 4TET H63 163 2.511 1.632 1.608 - 4TET H64 164 2.356 1.669 1.783 - 4TET H65 165 2.262 1.786 1.972 - 4TET H66 166 2.749 1.585 2.225 - 4TET H67 167 2.913 1.659 2.408 - 4TET H68 168 2.916 1.891 2.492 - 4TET H69 169 2.616 1.989 2.202 - 4TET H70 170 2.843 2.095 2.494 - 4TET H71 171 2.612 2.202 2.337 - 4TET H72 172 2.918 2.268 2.347 - 4TET H73 173 2.826 2.192 2.205 - 4TET H74 174 2.968 2.119 2.279 - 4TET H75 175 2.423 1.747 2.358 - 4TET H76 176 2.277 1.888 2.504 - 5CAP C89 177 1.624 2.317 2.817 - 5CAP O9 178 1.508 2.291 2.738 - 5CAP H77 179 1.620 2.275 2.918 - 5CAP H78 180 1.641 2.425 2.821 - 5CAP H79 181 1.715 2.283 2.766 - 6CAP C90 182 2.537 2.440 2.722 - 6CAP C91 183 2.440 2.348 2.652 - 6CAP C92 184 2.323 2.432 2.595 - 6CAP C93 185 2.388 2.246 2.751 - 6CAP O10 186 2.499 2.284 2.534 - 6CAP C94 187 2.612 2.209 2.538 - 6CAP O11 188 2.660 2.149 2.636 - 6CAP H80 189 2.495 2.486 2.813 - 6CAP H81 190 2.559 2.523 2.653 - 6CAP H82 191 2.630 2.388 2.743 - 6CAP H83 192 2.364 2.507 2.526 - 6CAP H84 193 2.261 2.479 2.673 - 6CAP H85 194 2.256 2.365 2.539 - 6CAP H86 195 2.468 2.204 2.813 - 6CAP H87 196 2.325 2.296 2.825 - 6CAP H88 197 2.333 2.167 2.699 - 4.31139 4.31139 4.31139 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100000.0 - 197 - 1TET C1 1 1.923 2.519 1.868 - 1TET O1 2 2.012 2.445 1.831 - 1TET C2 3 1.786 2.472 1.861 - 1TET C3 4 1.744 2.383 1.756 - 1TET C4 5 1.609 2.331 1.754 - 1TET C5 6 1.509 2.381 1.838 - 1TET C6 7 1.378 2.320 1.823 - 1TET C7 8 1.307 2.279 1.941 - 1TET C8 9 1.175 2.233 1.933 - 1TET C9 10 1.108 2.233 1.809 - 1TET O2 11 0.979 2.200 1.808 - 1TET C10 12 0.916 2.154 1.687 - 1TET C11 13 1.175 2.277 1.695 - 1TET C12 14 1.304 2.323 1.704 - 1TET C13 15 1.376 2.268 2.071 - 1TET C14 16 1.333 2.339 2.183 - 1TET C15 17 1.391 2.336 2.310 - 1TET C16 18 1.501 2.257 2.330 - 1TET C17 19 1.552 2.173 2.219 - 1TET C18 20 1.491 2.184 2.091 - 1TET C19 21 1.671 2.090 2.247 - 1TET N1 22 1.751 2.096 2.135 - 1TET C20 23 1.614 1.949 2.266 - 1TET C21 24 1.550 2.477 1.932 - 1TET C22 25 1.685 2.513 1.950 - 1TET H1 26 1.823 2.349 1.690 - 1TET H2 27 1.583 2.256 1.680 - 1TET H3 28 1.128 2.198 2.024 - 1TET H4 29 0.838 2.083 1.718 - 1TET H5 30 0.983 2.099 1.622 - 1TET H6 31 0.872 2.239 1.635 - 1TET H7 32 1.121 2.280 1.601 - 1TET H8 33 1.356 2.362 1.617 - 1TET H9 34 1.246 2.404 2.173 - 1TET H10 35 1.354 2.401 2.389 - 1TET H11 36 1.565 2.259 2.417 - 1TET H12 37 1.526 2.129 2.004 - 1TET H13 38 1.730 2.115 2.336 - 1TET H14 39 1.706 2.113 2.046 - 1TET H15 40 1.553 1.919 2.180 - 1TET H16 41 1.546 1.925 2.348 - 1TET H17 42 1.695 1.877 2.275 - 1TET H18 43 1.470 2.512 1.996 - 1TET H19 44 1.701 2.589 2.025 - 2TET C23 45 1.885 2.062 2.130 - 2TET O3 46 1.943 2.029 2.228 - 2TET C24 47 1.951 2.047 1.996 - 2TET C25 48 1.897 2.097 1.877 - 2TET C26 49 1.968 2.076 1.758 - 2TET C27 50 2.082 1.994 1.745 - 2TET C28 51 2.137 1.975 1.607 - 2TET C29 52 2.273 1.989 1.574 - 2TET C30 53 2.313 1.967 1.441 - 2TET C31 54 2.224 1.939 1.340 - 2TET O4 55 2.259 1.927 1.210 - 2TET C32 56 2.393 1.875 1.187 - 2TET C33 57 2.093 1.932 1.377 - 2TET C34 58 2.044 1.944 1.508 - 2TET C35 59 2.376 2.030 1.669 - 2TET C36 60 2.496 1.969 1.673 - 2TET C37 61 2.600 2.012 1.756 - 2TET C38 62 2.573 2.121 1.842 - 2TET C39 63 2.452 2.190 1.831 - 2TET C40 64 2.353 2.139 1.750 - 2TET C41 65 2.434 2.317 1.914 - 2TET N2 66 2.315 2.301 1.994 - 2TET C42 67 2.405 2.443 1.820 - 2TET C43 68 2.126 1.942 1.863 - 2TET C44 69 2.067 1.963 1.984 - 2TET H20 70 1.806 2.156 1.883 - 2TET H21 71 1.931 2.116 1.665 - 2TET H22 72 2.418 1.985 1.422 - 2TET H23 73 2.402 1.841 1.084 - 2TET H24 74 2.425 1.785 1.241 - 2TET H25 75 2.472 1.948 1.201 - 2TET H26 76 2.021 1.907 1.299 - 2TET H27 77 1.938 1.934 1.523 - 2TET H28 78 2.513 1.886 1.607 - 2TET H29 79 2.691 1.953 1.752 - 2TET H30 80 2.657 2.151 1.904 - 2TET H31 81 2.257 2.188 1.748 - 2TET H32 82 2.524 2.340 1.971 - 2TET H33 83 2.223 2.320 1.955 - 2TET H34 84 2.301 2.448 1.786 - 2TET H35 85 2.479 2.450 1.740 - 2TET H36 86 2.422 2.535 1.876 - 2TET H37 87 2.216 1.882 1.860 - 2TET H38 88 2.100 1.920 2.078 - 3TET C45 89 2.323 2.298 2.132 - 3TET O5 90 2.434 2.288 2.191 - 3TET C46 91 2.197 2.324 2.209 - 3TET C47 92 2.063 2.327 2.151 - 3TET C48 93 1.951 2.369 2.219 - 3TET C49 94 1.967 2.418 2.346 - 3TET C50 95 1.845 2.470 2.418 - 3TET C51 96 1.812 2.446 2.551 - 3TET C52 97 1.702 2.512 2.600 - 3TET C53 98 1.622 2.598 2.524 - 3TET O6 99 1.524 2.665 2.593 - 3TET C54 100 1.468 2.783 2.529 - 3TET C55 101 1.648 2.613 2.391 - 3TET C56 102 1.762 2.552 2.343 - 3TET C57 103 1.897 2.361 2.643 - 3TET C58 104 1.955 2.422 2.753 - 3TET C59 105 2.055 2.354 2.827 - 3TET C60 106 2.085 2.226 2.794 - 3TET C61 107 2.021 2.158 2.688 - 3TET C62 108 1.930 2.228 2.612 - 3TET C63 109 2.050 2.014 2.659 - 3TET N3 110 2.134 2.002 2.545 - 3TET C64 111 1.922 1.926 2.626 - 3TET C65 112 2.091 2.415 2.409 - 3TET C66 113 2.205 2.369 2.341 - 3TET H39 114 2.049 2.302 2.045 - 3TET H40 115 1.853 2.375 2.172 - 3TET H41 116 1.671 2.492 2.701 - 3TET H42 117 1.395 2.749 2.455 - 3TET H43 118 1.543 2.839 2.472 - 3TET H44 119 1.413 2.839 2.604 - 3TET H45 120 1.597 2.684 2.327 - 3TET H46 121 1.783 2.578 2.239 - 3TET H47 122 1.940 2.526 2.778 - 3TET H48 123 2.104 2.402 2.912 - 3TET H49 124 2.163 2.173 2.848 - 3TET H50 125 1.886 2.189 2.520 - 3TET H51 126 2.098 1.976 2.750 - 3TET H52 127 2.103 2.028 2.452 - 3TET H53 128 1.837 1.948 2.691 - 3TET H54 129 1.941 1.819 2.638 - 3TET H55 130 1.888 1.944 2.524 - 3TET H56 131 2.104 2.451 2.510 - 3TET H57 132 2.297 2.380 2.396 - 4TET C67 133 2.260 1.941 2.544 - 4TET O7 134 2.298 1.884 2.646 - 4TET C68 135 2.337 1.913 2.417 - 4TET C69 136 2.307 1.966 2.288 - 4TET C70 137 2.378 1.941 2.176 - 4TET C71 138 2.494 1.860 2.180 - 4TET C72 139 2.555 1.802 2.054 - 4TET C73 140 2.693 1.793 2.040 - 4TET C74 141 2.742 1.712 1.939 - 4TET C75 142 2.662 1.646 1.844 - 4TET O8 143 2.730 1.562 1.756 - 4TET C76 144 2.651 1.470 1.678 - 4TET C77 145 2.521 1.659 1.851 - 4TET C78 146 2.471 1.740 1.962 - 4TET C79 147 2.794 1.866 2.130 - 4TET C80 148 2.915 1.809 2.169 - 4TET C81 149 3.008 1.884 2.244 - 4TET C82 150 2.980 2.018 2.278 - 4TET C83 151 2.865 2.078 2.235 - 4TET C84 152 2.774 2.000 2.166 - 4TET C85 153 2.837 2.219 2.276 - 4TET N4 154 2.709 2.238 2.339 - 4TET C86 155 2.835 2.313 2.153 - 4TET C87 156 2.538 1.812 2.307 - 4TET C88 157 2.461 1.841 2.420 - 4TET H58 158 2.219 2.029 2.276 - 4TET H59 159 2.347 1.985 2.082 - 4TET H60 160 2.851 1.708 1.929 - 4TET H61 161 2.593 1.520 1.599 - 4TET H62 162 2.583 1.429 1.753 - 4TET H63 163 2.709 1.389 1.632 - 4TET H64 164 2.444 1.609 1.791 - 4TET H65 165 2.362 1.753 1.963 - 4TET H66 166 2.950 1.710 2.141 - 4TET H67 167 3.105 1.842 2.270 - 4TET H68 168 3.051 2.074 2.338 - 4TET H69 169 2.680 2.047 2.144 - 4TET H70 170 2.916 2.251 2.344 - 4TET H71 171 2.627 2.247 2.279 - 4TET H72 172 2.857 2.419 2.172 - 4TET H73 173 2.734 2.306 2.112 - 4TET H74 174 2.896 2.273 2.070 - 4TET H75 175 2.627 1.751 2.317 - 4TET H76 176 2.506 1.801 2.511 - 5CAP C89 177 2.070 2.676 1.955 - 5CAP O9 178 1.937 2.633 1.935 - 5CAP H77 179 2.073 2.780 1.990 - 5CAP H78 180 2.128 2.681 1.862 - 5CAP H79 181 2.119 2.613 2.029 - 6CAP C90 182 2.598 2.204 2.763 - 6CAP C91 183 2.540 2.305 2.664 - 6CAP C92 184 2.588 2.444 2.689 - 6CAP C93 185 2.383 2.305 2.674 - 6CAP O10 186 2.566 2.276 2.526 - 6CAP C94 187 2.691 2.258 2.478 - 6CAP O11 188 2.791 2.241 2.549 - 6CAP H80 189 2.560 2.105 2.736 - 6CAP H81 190 2.562 2.226 2.864 - 6CAP H82 191 2.707 2.206 2.770 - 6CAP H83 192 2.697 2.444 2.703 - 6CAP H84 193 2.537 2.491 2.773 - 6CAP H85 194 2.558 2.501 2.601 - 6CAP H86 195 2.341 2.218 2.623 - 6CAP H87 196 2.349 2.296 2.778 - 6CAP H88 197 2.332 2.391 2.631 - 4.31730 4.31730 4.31730 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 101800.0 - 197 - 1TET C1 1 1.971 2.515 1.875 - 1TET O1 2 2.054 2.439 1.819 - 1TET C2 3 1.828 2.480 1.866 - 1TET C3 4 1.778 2.386 1.779 - 1TET C4 5 1.642 2.359 1.766 - 1TET C5 6 1.548 2.425 1.853 - 1TET C6 7 1.407 2.375 1.862 - 1TET C7 8 1.345 2.330 1.977 - 1TET C8 9 1.209 2.283 1.976 - 1TET C9 10 1.135 2.282 1.857 - 1TET O2 11 1.008 2.235 1.859 - 1TET C10 12 0.938 2.233 1.733 - 1TET C11 13 1.200 2.323 1.745 - 1TET C12 14 1.336 2.370 1.744 - 1TET C13 15 1.419 2.308 2.103 - 1TET C14 16 1.377 2.370 2.216 - 1TET C15 17 1.435 2.339 2.341 - 1TET C16 18 1.541 2.246 2.342 - 1TET C17 19 1.595 2.184 2.228 - 1TET C18 20 1.528 2.215 2.107 - 1TET C19 21 1.711 2.094 2.247 - 1TET N1 22 1.809 2.105 2.141 - 1TET C20 23 1.664 1.947 2.245 - 1TET C21 24 1.599 2.524 1.938 - 1TET C22 25 1.737 2.556 1.942 - 1TET H1 26 1.846 2.325 1.719 - 1TET H2 27 1.606 2.273 1.712 - 1TET H3 28 1.174 2.230 2.063 - 1TET H4 29 0.927 2.329 1.681 - 1TET H5 30 0.833 2.212 1.755 - 1TET H6 31 0.985 2.160 1.666 - 1TET H7 32 1.145 2.317 1.651 - 1TET H8 33 1.383 2.396 1.650 - 1TET H9 34 1.292 2.437 2.216 - 1TET H10 35 1.410 2.387 2.434 - 1TET H11 36 1.594 2.234 2.435 - 1TET H12 37 1.560 2.165 2.016 - 1TET H13 38 1.758 2.109 2.345 - 1TET H14 39 1.778 2.131 2.047 - 1TET H15 40 1.597 1.926 2.330 - 1TET H16 41 1.752 1.882 2.251 - 1TET H17 42 1.604 1.922 2.158 - 1TET H18 43 1.527 2.579 1.998 - 1TET H19 44 1.772 2.638 2.006 - 2TET C23 45 1.930 2.035 2.134 - 2TET O3 46 1.983 1.995 2.240 - 2TET C24 47 1.981 2.004 2.000 - 2TET C25 48 1.940 2.085 1.891 - 2TET C26 49 1.981 2.062 1.763 - 2TET C27 50 2.068 1.957 1.738 - 2TET C28 51 2.119 1.935 1.603 - 2TET C29 52 2.259 1.952 1.573 - 2TET C30 53 2.307 1.930 1.442 - 2TET C31 54 2.223 1.869 1.347 - 2TET O4 55 2.278 1.838 1.224 - 2TET C32 56 2.199 1.765 1.130 - 2TET C33 57 2.085 1.843 1.384 - 2TET C34 58 2.031 1.886 1.509 - 2TET C35 59 2.363 2.009 1.671 - 2TET C36 60 2.487 1.951 1.678 - 2TET C37 61 2.591 2.000 1.761 - 2TET C38 62 2.564 2.120 1.834 - 2TET C39 63 2.442 2.189 1.820 - 2TET C40 64 2.339 2.133 1.737 - 2TET C41 65 2.431 2.328 1.886 - 2TET N2 66 2.311 2.327 1.970 - 2TET C42 67 2.422 2.436 1.781 - 2TET C43 68 2.120 1.882 1.837 - 2TET C44 69 2.075 1.903 1.970 - 2TET H20 70 1.868 2.165 1.910 - 2TET H21 71 1.949 2.121 1.676 - 2TET H22 72 2.413 1.938 1.417 - 2TET H23 73 2.100 1.810 1.126 - 2TET H24 74 2.187 1.659 1.152 - 2TET H25 75 2.254 1.783 1.037 - 2TET H26 76 2.022 1.792 1.312 - 2TET H27 77 1.927 1.868 1.533 - 2TET H28 78 2.500 1.851 1.637 - 2TET H29 79 2.689 1.954 1.778 - 2TET H30 80 2.638 2.146 1.909 - 2TET H31 81 2.243 2.185 1.736 - 2TET H32 82 2.520 2.340 1.948 - 2TET H33 83 2.222 2.361 1.933 - 2TET H34 84 2.416 2.535 1.826 - 2TET H35 85 2.333 2.431 1.716 - 2TET H36 86 2.512 2.426 1.719 - 2TET H37 87 2.181 1.795 1.815 - 2TET H38 88 2.104 1.838 2.051 - 3TET C45 89 2.313 2.316 2.108 - 3TET O5 90 2.418 2.287 2.167 - 3TET C46 91 2.194 2.344 2.183 - 3TET C47 92 2.060 2.333 2.128 - 3TET C48 93 1.950 2.363 2.206 - 3TET C49 94 1.959 2.421 2.333 - 3TET C50 95 1.834 2.469 2.402 - 3TET C51 96 1.811 2.441 2.539 - 3TET C52 97 1.696 2.500 2.596 - 3TET C53 98 1.616 2.592 2.526 - 3TET O6 99 1.512 2.647 2.595 - 3TET C54 100 1.421 2.742 2.533 - 3TET C55 101 1.649 2.615 2.393 - 3TET C56 102 1.754 2.556 2.334 - 3TET C57 103 1.897 2.345 2.617 - 3TET C58 104 1.933 2.379 2.750 - 3TET C59 105 2.004 2.288 2.834 - 3TET C60 106 2.033 2.160 2.784 - 3TET C61 107 1.995 2.117 2.652 - 3TET C62 108 1.931 2.218 2.568 - 3TET C63 109 2.026 1.976 2.611 - 3TET N3 110 2.127 1.990 2.505 - 3TET C64 111 1.895 1.915 2.552 - 3TET C65 112 2.087 2.419 2.388 - 3TET C66 113 2.204 2.378 2.317 - 3TET H39 114 2.050 2.286 2.032 - 3TET H40 115 1.848 2.358 2.170 - 3TET H41 116 1.669 2.482 2.699 - 3TET H42 117 1.354 2.702 2.457 - 3TET H43 118 1.481 2.821 2.488 - 3TET H44 119 1.359 2.777 2.616 - 3TET H45 120 1.589 2.683 2.335 - 3TET H46 121 1.777 2.579 2.231 - 3TET H47 122 1.928 2.482 2.788 - 3TET H48 123 2.038 2.309 2.935 - 3TET H49 124 2.078 2.092 2.855 - 3TET H50 125 1.911 2.190 2.466 - 3TET H51 126 2.055 1.910 2.693 - 3TET H52 127 2.093 1.998 2.410 - 3TET H53 128 1.912 1.812 2.518 - 3TET H54 129 1.859 1.972 2.466 - 3TET H55 130 1.812 1.908 2.622 - 3TET H56 131 2.096 2.460 2.488 - 3TET H57 132 2.296 2.379 2.374 - 4TET C67 133 2.262 1.965 2.523 - 4TET O7 134 2.307 1.940 2.638 - 4TET C68 135 2.348 1.936 2.407 - 4TET C69 136 2.305 1.980 2.281 - 4TET C70 137 2.384 1.938 2.170 - 4TET C71 138 2.509 1.869 2.190 - 4TET C72 139 2.574 1.805 2.070 - 4TET C73 140 2.712 1.821 2.055 - 4TET C74 141 2.766 1.750 1.947 - 4TET C75 142 2.699 1.662 1.864 - 4TET O8 143 2.779 1.614 1.764 - 4TET C76 144 2.720 1.534 1.667 - 4TET C77 145 2.564 1.650 1.882 - 4TET C78 146 2.495 1.724 1.983 - 4TET C79 147 2.799 1.913 2.132 - 4TET C80 148 2.930 1.870 2.169 - 4TET C81 149 3.021 1.958 2.238 - 4TET C82 150 2.980 2.087 2.277 - 4TET C83 151 2.849 2.127 2.252 - 4TET C84 152 2.768 2.041 2.177 - 4TET C85 153 2.795 2.259 2.306 - 4TET N4 154 2.662 2.239 2.358 - 4TET C86 155 2.796 2.363 2.190 - 4TET C87 156 2.553 1.835 2.316 - 4TET C88 157 2.474 1.866 2.423 - 4TET H58 158 2.225 2.050 2.264 - 4TET H59 159 2.343 1.953 2.071 - 4TET H60 160 2.871 1.768 1.925 - 4TET H61 161 2.789 1.516 1.585 - 4TET H62 162 2.632 1.575 1.618 - 4TET H63 163 2.685 1.436 1.703 - 4TET H64 164 2.513 1.584 1.812 - 4TET H65 165 2.389 1.704 1.992 - 4TET H66 166 2.962 1.768 2.154 - 4TET H67 167 3.122 1.925 2.258 - 4TET H68 168 3.055 2.153 2.319 - 4TET H69 169 2.667 2.072 2.151 - 4TET H70 170 2.862 2.291 2.386 - 4TET H71 171 2.582 2.232 2.296 - 4TET H72 172 2.779 2.464 2.230 - 4TET H73 173 2.718 2.341 2.116 - 4TET H74 174 2.893 2.372 2.140 - 4TET H75 175 2.647 1.780 2.317 - 4TET H76 176 2.497 1.829 2.523 - 5CAP C89 177 2.140 2.657 1.955 - 5CAP O9 178 2.004 2.629 1.949 - 5CAP H77 179 2.170 2.670 1.851 - 5CAP H78 180 2.194 2.576 2.006 - 5CAP H79 181 2.159 2.751 2.009 - 6CAP C90 182 2.535 2.189 2.774 - 6CAP C91 183 2.484 2.294 2.674 - 6CAP C92 184 2.538 2.432 2.697 - 6CAP C93 185 2.337 2.301 2.688 - 6CAP O10 186 2.506 2.262 2.531 - 6CAP C94 187 2.635 2.233 2.492 - 6CAP O11 188 2.731 2.215 2.566 - 6CAP H80 189 2.644 2.196 2.778 - 6CAP H81 190 2.503 2.089 2.742 - 6CAP H82 191 2.510 2.210 2.878 - 6CAP H83 192 2.482 2.489 2.772 - 6CAP H84 193 2.530 2.495 2.607 - 6CAP H85 194 2.642 2.433 2.731 - 6CAP H86 195 2.294 2.204 2.661 - 6CAP H87 196 2.313 2.323 2.793 - 6CAP H88 197 2.297 2.370 2.614 - 4.32181 4.32181 4.32181 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102800.0 - 197 - 1TET C1 1 1.342 2.293 1.487 - 1TET O1 2 1.242 2.343 1.442 - 1TET C2 3 1.328 2.189 1.585 - 1TET C3 4 1.442 2.124 1.642 - 1TET C4 5 1.431 2.015 1.733 - 1TET C5 6 1.305 1.975 1.780 - 1TET C6 7 1.290 1.873 1.878 - 1TET C7 8 1.361 1.884 1.998 - 1TET C8 9 1.356 1.768 2.078 - 1TET C9 10 1.281 1.654 2.051 - 1TET O2 11 1.283 1.548 2.143 - 1TET C10 12 1.152 1.531 2.198 - 1TET C11 13 1.215 1.651 1.931 - 1TET C12 14 1.219 1.759 1.843 - 1TET C13 15 1.440 2.001 2.039 - 1TET C14 16 1.382 2.130 2.051 - 1TET C15 17 1.454 2.234 2.106 - 1TET C16 18 1.586 2.216 2.153 - 1TET C17 19 1.645 2.089 2.139 - 1TET C18 20 1.571 1.980 2.091 - 1TET C19 21 1.787 2.069 2.189 - 1TET N1 22 1.881 2.097 2.082 - 1TET C20 23 1.803 1.932 2.256 - 1TET C21 24 1.196 2.044 1.724 - 1TET C22 25 1.202 2.142 1.629 - 1TET H1 26 1.541 2.155 1.613 - 1TET H2 27 1.518 1.960 1.770 - 1TET H3 28 1.412 1.766 2.171 - 1TET H4 29 1.093 1.471 2.128 - 1TET H5 30 1.107 1.631 2.213 - 1TET H6 31 1.161 1.481 2.294 - 1TET H7 32 1.151 1.566 1.910 - 1TET H8 33 1.174 1.752 1.744 - 1TET H9 34 1.278 2.147 2.024 - 1TET H10 35 1.398 2.327 2.111 - 1TET H11 36 1.636 2.302 2.196 - 1TET H12 37 1.607 1.878 2.099 - 1TET H13 38 1.801 2.142 2.268 - 1TET H14 39 1.868 2.041 1.998 - 1TET H15 40 1.836 1.855 2.184 - 1TET H16 41 1.708 1.897 2.299 - 1TET H17 42 1.882 1.942 2.330 - 1TET H18 43 1.097 2.014 1.759 - 1TET H19 44 1.109 2.182 1.590 - 2TET C23 45 1.960 2.202 2.063 - 2TET O3 46 1.970 2.289 2.150 - 2TET C24 47 2.038 2.220 1.939 - 2TET C25 48 2.056 2.355 1.889 - 2TET C26 49 2.124 2.372 1.772 - 2TET C27 50 2.177 2.262 1.702 - 2TET C28 51 2.265 2.288 1.580 - 2TET C29 52 2.384 2.213 1.543 - 2TET C30 53 2.442 2.238 1.419 - 2TET C31 54 2.397 2.334 1.328 - 2TET O4 55 2.461 2.340 1.207 - 2TET C32 56 2.398 2.416 1.099 - 2TET C33 57 2.281 2.409 1.367 - 2TET C34 58 2.224 2.394 1.492 - 2TET C35 59 2.450 2.123 1.639 - 2TET C36 60 2.494 1.997 1.603 - 2TET C37 61 2.554 1.912 1.701 - 2TET C38 62 2.586 1.964 1.830 - 2TET C39 63 2.551 2.096 1.867 - 2TET C40 64 2.488 2.171 1.767 - 2TET C41 65 2.590 2.148 2.006 - 2TET N2 66 2.482 2.236 2.055 - 2TET C42 67 2.716 2.230 2.007 - 2TET C43 68 2.151 2.126 1.744 - 2TET C44 69 2.077 2.109 1.863 - 2TET H20 70 2.032 2.436 1.958 - 2TET H21 71 2.139 2.474 1.738 - 2TET H22 72 2.526 2.177 1.389 - 2TET H23 73 2.292 2.389 1.091 - 2TET H24 74 2.445 2.380 1.007 - 2TET H25 75 2.413 2.524 1.112 - 2TET H26 76 2.235 2.478 1.296 - 2TET H27 77 2.140 2.460 1.513 - 2TET H28 78 2.470 1.952 1.508 - 2TET H29 79 2.574 1.810 1.675 - 2TET H30 80 2.630 1.889 1.895 - 2TET H31 81 2.462 2.274 1.787 - 2TET H32 82 2.613 2.062 2.070 - 2TET H33 83 2.442 2.297 1.985 - 2TET H34 84 2.796 2.164 1.971 - 2TET H35 85 2.737 2.266 2.108 - 2TET H36 86 2.698 2.316 1.942 - 2TET H37 87 2.186 2.037 1.693 - 2TET H38 88 2.055 2.010 1.902 - 3TET C45 89 2.471 2.274 2.184 - 3TET O5 90 2.544 2.220 2.268 - 3TET C46 91 2.390 2.398 2.228 - 3TET C47 92 2.305 2.460 2.131 - 3TET C48 93 2.220 2.566 2.171 - 3TET C49 94 2.225 2.617 2.306 - 3TET C50 95 2.145 2.744 2.342 - 3TET C51 96 2.070 2.755 2.460 - 3TET C52 97 1.999 2.875 2.483 - 3TET C53 98 2.001 2.977 2.386 - 3TET O6 99 1.926 3.095 2.401 - 3TET C54 100 1.868 3.130 2.524 - 3TET C55 101 2.066 2.961 2.269 - 3TET C56 102 2.144 2.847 2.247 - 3TET C57 103 2.045 2.645 2.562 - 3TET C58 104 2.053 2.667 2.700 - 3TET C59 105 2.019 2.568 2.791 - 3TET C60 106 1.979 2.444 2.745 - 3TET C61 107 1.981 2.421 2.604 - 3TET C62 108 2.019 2.516 2.517 - 3TET C63 109 1.934 2.280 2.564 - 3TET N3 110 2.017 2.204 2.465 - 3TET C64 111 1.795 2.291 2.503 - 3TET C65 112 2.312 2.557 2.397 - 3TET C66 113 2.390 2.444 2.359 - 3TET H39 114 2.296 2.419 2.031 - 3TET H40 115 2.151 2.612 2.100 - 3TET H41 116 1.934 2.880 2.571 - 3TET H42 117 1.931 3.122 2.612 - 3TET H43 118 1.782 3.064 2.537 - 3TET H44 119 1.836 3.234 2.523 - 3TET H45 120 2.070 3.031 2.187 - 3TET H46 121 2.198 2.845 2.152 - 3TET H47 122 2.074 2.770 2.730 - 3TET H48 123 2.026 2.583 2.898 - 3TET H49 124 1.955 2.364 2.814 - 3TET H50 125 2.033 2.487 2.413 - 3TET H51 126 1.925 2.214 2.651 - 3TET H52 127 2.042 2.255 2.381 - 3TET H53 128 1.799 2.346 2.409 - 3TET H54 129 1.728 2.347 2.570 - 3TET H55 130 1.761 2.189 2.486 - 3TET H56 131 2.313 2.599 2.497 - 3TET H57 132 2.452 2.392 2.431 - 4TET C67 133 2.100 2.101 2.500 - 4TET O7 134 2.086 2.051 2.607 - 4TET C68 135 2.202 2.035 2.412 - 4TET C69 136 2.213 2.083 2.281 - 4TET C70 137 2.279 2.008 2.186 - 4TET C71 138 2.346 1.887 2.220 - 4TET C72 139 2.412 1.805 2.117 - 4TET C73 140 2.528 1.721 2.143 - 4TET C74 141 2.565 1.629 2.039 - 4TET C75 142 2.496 1.609 1.923 - 4TET O8 143 2.544 1.507 1.842 - 4TET C76 144 2.482 1.477 1.712 - 4TET C77 145 2.388 1.692 1.896 - 4TET C78 146 2.344 1.784 1.995 - 4TET C79 147 2.612 1.745 2.261 - 4TET C80 148 2.656 1.630 2.336 - 4TET C81 149 2.731 1.654 2.453 - 4TET C82 150 2.775 1.780 2.487 - 4TET C83 151 2.729 1.891 2.418 - 4TET C84 152 2.647 1.870 2.311 - 4TET C85 153 2.769 2.036 2.456 - 4TET N4 154 2.650 2.110 2.500 - 4TET C86 155 2.842 2.107 2.339 - 4TET C87 156 2.344 1.851 2.354 - 4TET C88 157 2.265 1.918 2.448 - 4TET H58 158 2.164 2.175 2.247 - 4TET H59 159 2.276 2.045 2.084 - 4TET H60 160 2.652 1.566 2.060 - 4TET H61 161 2.377 1.449 1.725 - 4TET H62 162 2.528 1.389 1.665 - 4TET H63 163 2.492 1.565 1.647 - 4TET H64 164 2.327 1.680 1.807 - 4TET H65 165 2.260 1.846 1.964 - 4TET H66 166 2.630 1.528 2.304 - 4TET H67 167 2.759 1.569 2.514 - 4TET H68 168 2.834 1.786 2.578 - 4TET H69 169 2.593 1.956 2.273 - 4TET H70 170 2.832 2.025 2.544 - 4TET H71 171 2.584 2.136 2.427 - 4TET H72 172 2.784 2.123 2.248 - 4TET H73 173 2.928 2.043 2.319 - 4TET H74 174 2.891 2.200 2.366 - 4TET H75 175 2.394 1.762 2.392 - 4TET H76 176 2.260 1.878 2.549 - 5CAP C89 177 1.473 2.447 1.372 - 5CAP O9 178 1.465 2.328 1.445 - 5CAP H77 179 1.424 2.427 1.276 - 5CAP H78 180 1.578 2.474 1.355 - 5CAP H79 181 1.421 2.527 1.425 - 6CAP C90 182 2.428 2.124 2.832 - 6CAP C91 183 2.455 2.259 2.755 - 6CAP C92 184 2.550 2.351 2.829 - 6CAP C93 185 2.336 2.346 2.725 - 6CAP O10 186 2.511 2.231 2.626 - 6CAP C94 187 2.620 2.159 2.622 - 6CAP O11 188 2.695 2.134 2.716 - 6CAP H80 189 2.383 2.046 2.770 - 6CAP H81 190 2.353 2.151 2.908 - 6CAP H82 191 2.512 2.089 2.893 - 6CAP H83 192 2.495 2.405 2.907 - 6CAP H84 193 2.610 2.416 2.765 - 6CAP H85 194 2.629 2.297 2.884 - 6CAP H86 195 2.365 2.438 2.675 - 6CAP H87 196 2.275 2.291 2.653 - 6CAP H88 197 2.277 2.357 2.816 - 4.31482 4.31482 4.31482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112400.0 - 197 - 1TET C1 1 2.018 2.477 1.842 - 1TET O1 2 2.095 2.392 1.811 - 1TET C2 3 1.877 2.445 1.845 - 1TET C3 4 1.823 2.354 1.751 - 1TET C4 5 1.686 2.321 1.749 - 1TET C5 6 1.602 2.384 1.841 - 1TET C6 7 1.459 2.355 1.819 - 1TET C7 8 1.378 2.320 1.922 - 1TET C8 9 1.240 2.306 1.899 - 1TET C9 10 1.188 2.312 1.773 - 1TET O2 11 1.049 2.292 1.759 - 1TET C10 12 0.987 2.399 1.688 - 1TET C11 13 1.272 2.343 1.671 - 1TET C12 14 1.408 2.363 1.691 - 1TET C13 15 1.422 2.298 2.059 - 1TET C14 16 1.382 2.394 2.153 - 1TET C15 17 1.426 2.370 2.287 - 1TET C16 18 1.507 2.264 2.316 - 1TET C17 19 1.553 2.175 2.224 - 1TET C18 20 1.507 2.196 2.095 - 1TET C19 21 1.643 2.060 2.265 - 1TET N1 22 1.712 2.019 2.147 - 1TET C20 23 1.561 1.952 2.328 - 1TET C21 24 1.651 2.474 1.933 - 1TET C22 25 1.787 2.507 1.940 - 1TET H1 26 1.893 2.316 1.678 - 1TET H2 27 1.663 2.248 1.672 - 1TET H3 28 1.171 2.280 1.979 - 1TET H4 29 0.968 2.490 1.746 - 1TET H5 30 0.886 2.370 1.657 - 1TET H6 31 1.045 2.425 1.599 - 1TET H7 32 1.223 2.348 1.574 - 1TET H8 33 1.471 2.373 1.604 - 1TET H9 34 1.330 2.483 2.123 - 1TET H10 35 1.401 2.433 2.372 - 1TET H11 36 1.546 2.259 2.417 - 1TET H12 37 1.536 2.132 2.013 - 1TET H13 38 1.711 2.093 2.345 - 1TET H14 39 1.661 2.025 2.059 - 1TET H15 40 1.496 1.906 2.253 - 1TET H16 41 1.497 1.982 2.411 - 1TET H17 42 1.627 1.874 2.366 - 1TET H18 43 1.591 2.521 2.010 - 1TET H19 44 1.835 2.577 2.009 - 2TET C23 45 1.850 1.998 2.144 - 2TET O3 46 1.912 1.980 2.252 - 2TET C24 47 1.912 1.989 2.004 - 2TET C25 48 1.844 2.041 1.890 - 2TET C26 49 1.903 2.033 1.766 - 2TET C27 50 2.030 1.968 1.747 - 2TET C28 51 2.076 1.943 1.609 - 2TET C29 52 2.212 1.947 1.562 - 2TET C30 53 2.242 1.918 1.423 - 2TET C31 54 2.140 1.881 1.335 - 2TET O4 55 2.181 1.841 1.213 - 2TET C32 56 2.082 1.814 1.114 - 2TET C33 57 2.010 1.877 1.380 - 2TET C34 58 1.980 1.912 1.514 - 2TET C35 59 2.323 1.993 1.645 - 2TET C36 60 2.445 1.918 1.638 - 2TET C37 61 2.554 1.949 1.718 - 2TET C38 62 2.540 2.058 1.806 - 2TET C39 63 2.422 2.135 1.816 - 2TET C40 64 2.311 2.089 1.741 - 2TET C41 65 2.431 2.258 1.907 - 2TET N2 66 2.301 2.266 1.982 - 2TET C42 67 2.440 2.388 1.823 - 2TET C43 68 2.092 1.911 1.860 - 2TET C44 69 2.035 1.924 1.986 - 2TET H20 70 1.745 2.085 1.893 - 2TET H21 71 1.851 2.077 1.682 - 2TET H22 72 2.341 1.931 1.381 - 2TET H23 73 2.010 1.893 1.091 - 2TET H24 74 2.022 1.730 1.151 - 2TET H25 75 2.130 1.779 1.021 - 2TET H26 76 1.929 1.844 1.315 - 2TET H27 77 1.873 1.912 1.536 - 2TET H28 78 2.456 1.838 1.565 - 2TET H29 79 2.649 1.897 1.708 - 2TET H30 80 2.621 2.092 1.869 - 2TET H31 81 2.216 2.136 1.763 - 2TET H32 82 2.520 2.240 1.970 - 2TET H33 83 2.211 2.280 1.935 - 2TET H34 84 2.355 2.397 1.754 - 2TET H35 85 2.532 2.387 1.764 - 2TET H36 86 2.437 2.475 1.890 - 2TET H37 87 2.187 1.858 1.858 - 2TET H38 88 2.082 1.882 2.074 - 3TET C45 89 2.305 2.272 2.119 - 3TET O5 90 2.413 2.268 2.174 - 3TET C46 91 2.186 2.302 2.192 - 3TET C47 92 2.055 2.301 2.134 - 3TET C48 93 1.940 2.344 2.205 - 3TET C49 94 1.950 2.383 2.339 - 3TET C50 95 1.832 2.436 2.410 - 3TET C51 96 1.802 2.413 2.546 - 3TET C52 97 1.694 2.476 2.608 - 3TET C53 98 1.613 2.570 2.540 - 3TET O6 99 1.513 2.642 2.595 - 3TET C54 100 1.514 2.659 2.739 - 3TET C55 101 1.648 2.593 2.408 - 3TET C56 102 1.749 2.529 2.341 - 3TET C57 103 1.877 2.315 2.632 - 3TET C58 104 1.910 2.345 2.761 - 3TET C59 105 1.982 2.254 2.837 - 3TET C60 106 2.023 2.128 2.792 - 3TET C61 107 1.980 2.094 2.665 - 3TET C62 108 1.902 2.187 2.591 - 3TET C63 109 2.014 1.955 2.611 - 3TET N3 110 2.103 1.967 2.497 - 3TET C64 111 1.895 1.881 2.563 - 3TET C65 112 2.074 2.381 2.401 - 3TET C66 113 2.186 2.345 2.323 - 3TET H39 114 2.036 2.263 2.035 - 3TET H40 115 1.843 2.343 2.156 - 3TET H41 116 1.668 2.453 2.711 - 3TET H42 117 1.476 2.760 2.753 - 3TET H43 118 1.615 2.649 2.780 - 3TET H44 119 1.446 2.591 2.790 - 3TET H45 120 1.580 2.655 2.352 - 3TET H46 121 1.763 2.549 2.234 - 3TET H47 122 1.882 2.436 2.814 - 3TET H48 123 2.014 2.283 2.936 - 3TET H49 124 2.082 2.058 2.849 - 3TET H50 125 1.881 2.155 2.490 - 3TET H51 126 2.058 1.895 2.692 - 3TET H52 127 2.061 1.960 2.405 - 3TET H53 128 1.830 1.937 2.495 - 3TET H54 129 1.829 1.836 2.637 - 3TET H55 130 1.934 1.792 2.514 - 3TET H56 131 2.093 2.409 2.503 - 3TET H57 132 2.283 2.352 2.373 - 4TET C67 133 2.244 1.951 2.508 - 4TET O7 134 2.289 1.946 2.626 - 4TET C68 135 2.340 1.940 2.396 - 4TET C69 136 2.297 1.936 2.265 - 4TET C70 137 2.381 1.894 2.163 - 4TET C71 138 2.519 1.873 2.190 - 4TET C72 139 2.604 1.818 2.076 - 4TET C73 140 2.741 1.847 2.061 - 4TET C74 141 2.814 1.779 1.958 - 4TET C75 142 2.752 1.684 1.872 - 4TET O8 143 2.820 1.623 1.767 - 4TET C76 144 2.956 1.645 1.744 - 4TET C77 145 2.614 1.662 1.890 - 4TET C78 146 2.543 1.734 1.984 - 4TET C79 147 2.813 1.952 2.141 - 4TET C80 148 2.934 1.913 2.199 - 4TET C81 149 3.006 2.000 2.276 - 4TET C82 150 2.961 2.126 2.294 - 4TET C83 151 2.835 2.173 2.239 - 4TET C84 152 2.765 2.079 2.165 - 4TET C85 153 2.788 2.317 2.266 - 4TET N4 154 2.662 2.326 2.340 - 4TET C86 155 2.781 2.402 2.139 - 4TET C87 156 2.565 1.880 2.321 - 4TET C88 157 2.476 1.910 2.420 - 4TET H58 158 2.192 1.954 2.242 - 4TET H59 159 2.346 1.890 2.061 - 4TET H60 160 2.920 1.802 1.946 - 4TET H61 161 2.983 1.579 1.660 - 4TET H62 162 3.021 1.613 1.825 - 4TET H63 163 2.976 1.751 1.726 - 4TET H64 164 2.574 1.577 1.834 - 4TET H65 165 2.437 1.705 1.985 - 4TET H66 166 2.971 1.813 2.184 - 4TET H67 167 3.105 1.977 2.314 - 4TET H68 168 3.024 2.200 2.343 - 4TET H69 169 2.668 2.110 2.128 - 4TET H70 170 2.865 2.364 2.329 - 4TET H71 171 2.578 2.290 2.292 - 4TET H72 172 2.706 2.364 2.067 - 4TET H73 173 2.879 2.410 2.093 - 4TET H74 174 2.743 2.501 2.163 - 4TET H75 175 2.667 1.852 2.345 - 4TET H76 176 2.514 1.907 2.522 - 5CAP C89 177 2.183 2.635 1.884 - 5CAP O9 178 2.044 2.606 1.864 - 5CAP H77 179 2.209 2.588 1.979 - 5CAP H78 180 2.190 2.744 1.887 - 5CAP H79 181 2.253 2.595 1.809 - 6CAP C90 182 2.568 2.213 2.735 - 6CAP C91 183 2.491 2.324 2.657 - 6CAP C92 184 2.523 2.465 2.719 - 6CAP C93 185 2.341 2.308 2.688 - 6CAP O10 186 2.521 2.324 2.515 - 6CAP C94 187 2.649 2.330 2.475 - 6CAP O11 188 2.749 2.346 2.547 - 6CAP H80 189 2.565 2.121 2.676 - 6CAP H81 190 2.530 2.192 2.835 - 6CAP H82 191 2.675 2.230 2.749 - 6CAP H83 192 2.515 2.461 2.828 - 6CAP H84 193 2.458 2.549 2.692 - 6CAP H85 194 2.625 2.495 2.691 - 6CAP H86 195 2.279 2.369 2.621 - 6CAP H87 196 2.319 2.200 2.684 - 6CAP H88 197 2.315 2.348 2.786 - 4.32441 4.32441 4.32441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112800.0 - 197 - 1TET C1 1 1.974 2.500 1.834 - 1TET O1 2 2.055 2.431 1.766 - 1TET C2 3 1.832 2.459 1.836 - 1TET C3 4 1.789 2.364 1.741 - 1TET C4 5 1.654 2.328 1.748 - 1TET C5 6 1.564 2.379 1.840 - 1TET C6 7 1.426 2.329 1.846 - 1TET C7 8 1.363 2.288 1.968 - 1TET C8 9 1.232 2.239 1.970 - 1TET C9 10 1.161 2.222 1.851 - 1TET O2 11 1.030 2.175 1.845 - 1TET C10 12 0.971 2.119 1.966 - 1TET C11 13 1.219 2.256 1.732 - 1TET C12 14 1.350 2.307 1.728 - 1TET C13 15 1.436 2.290 2.095 - 1TET C14 16 1.399 2.377 2.196 - 1TET C15 17 1.468 2.373 2.313 - 1TET C16 18 1.566 2.275 2.340 - 1TET C17 19 1.600 2.190 2.237 - 1TET C18 20 1.540 2.195 2.116 - 1TET C19 21 1.709 2.082 2.261 - 1TET N1 22 1.789 2.082 2.138 - 1TET C20 23 1.639 1.949 2.287 - 1TET C21 24 1.611 2.486 1.925 - 1TET C22 25 1.744 2.520 1.928 - 1TET H1 26 1.857 2.329 1.664 - 1TET H2 27 1.627 2.257 1.671 - 1TET H3 28 1.178 2.228 2.063 - 1TET H4 29 0.966 2.201 2.038 - 1TET H5 30 1.031 2.035 2.003 - 1TET H6 31 0.872 2.078 1.944 - 1TET H7 32 1.163 2.247 1.639 - 1TET H8 33 1.395 2.337 1.633 - 1TET H9 34 1.317 2.446 2.185 - 1TET H10 35 1.436 2.446 2.388 - 1TET H11 36 1.605 2.268 2.441 - 1TET H12 37 1.563 2.130 2.033 - 1TET H13 38 1.772 2.106 2.346 - 1TET H14 39 1.743 2.117 2.054 - 1TET H15 40 1.567 1.913 2.212 - 1TET H16 41 1.576 1.967 2.374 - 1TET H17 42 1.714 1.873 2.308 - 1TET H18 43 1.551 2.530 2.004 - 1TET H19 44 1.775 2.600 1.994 - 2TET C23 45 1.912 2.025 2.124 - 2TET O3 46 1.972 1.988 2.224 - 2TET C24 47 1.970 2.024 1.987 - 2TET C25 48 1.897 2.078 1.873 - 2TET C26 49 1.949 2.057 1.746 - 2TET C27 50 2.066 1.983 1.731 - 2TET C28 51 2.116 1.970 1.590 - 2TET C29 52 2.250 1.982 1.544 - 2TET C30 53 2.284 1.958 1.406 - 2TET C31 54 2.188 1.916 1.318 - 2TET O4 55 2.223 1.895 1.187 - 2TET C32 56 2.130 1.868 1.079 - 2TET C33 57 2.059 1.902 1.358 - 2TET C34 58 2.023 1.933 1.492 - 2TET C35 59 2.350 2.020 1.640 - 2TET C36 60 2.465 1.935 1.652 - 2TET C37 61 2.565 1.966 1.745 - 2TET C38 62 2.553 2.080 1.819 - 2TET C39 63 2.444 2.174 1.807 - 2TET C40 64 2.342 2.137 1.716 - 2TET C41 65 2.441 2.303 1.879 - 2TET N2 66 2.326 2.304 1.961 - 2TET C42 67 2.430 2.422 1.786 - 2TET C43 68 2.130 1.919 1.837 - 2TET C44 69 2.083 1.945 1.965 - 2TET H20 70 1.810 2.137 1.901 - 2TET H21 71 1.889 2.099 1.666 - 2TET H22 72 2.388 1.958 1.376 - 2TET H23 73 2.172 1.858 0.977 - 2TET H24 74 2.054 1.947 1.068 - 2TET H25 75 2.075 1.774 1.091 - 2TET H26 76 1.986 1.870 1.284 - 2TET H27 77 1.918 1.913 1.514 - 2TET H28 78 2.473 1.842 1.597 - 2TET H29 79 2.650 1.900 1.756 - 2TET H30 80 2.634 2.102 1.888 - 2TET H31 81 2.256 2.201 1.699 - 2TET H32 82 2.528 2.315 1.944 - 2TET H33 83 2.245 2.352 1.923 - 2TET H34 84 2.359 2.396 1.708 - 2TET H35 85 2.529 2.437 1.741 - 2TET H36 86 2.405 2.517 1.833 - 2TET H37 87 2.215 1.855 1.822 - 2TET H38 88 2.129 1.896 2.050 - 3TET C45 89 2.323 2.292 2.099 - 3TET O5 90 2.425 2.270 2.163 - 3TET C46 91 2.204 2.337 2.169 - 3TET C47 92 2.076 2.326 2.114 - 3TET C48 93 1.966 2.377 2.182 - 3TET C49 94 1.978 2.436 2.305 - 3TET C50 95 1.863 2.502 2.367 - 3TET C51 96 1.824 2.475 2.500 - 3TET C52 97 1.711 2.544 2.555 - 3TET C53 98 1.648 2.638 2.480 - 3TET O6 99 1.558 2.714 2.544 - 3TET C54 100 1.478 2.814 2.480 - 3TET C55 101 1.685 2.664 2.346 - 3TET C56 102 1.795 2.598 2.294 - 3TET C57 103 1.885 2.376 2.588 - 3TET C58 104 1.898 2.406 2.728 - 3TET C59 105 1.941 2.314 2.822 - 3TET C60 106 1.988 2.191 2.781 - 3TET C61 107 1.983 2.149 2.646 - 3TET C62 108 1.933 2.244 2.550 - 3TET C63 109 2.025 2.006 2.606 - 3TET N3 110 2.123 1.998 2.491 - 3TET C64 111 1.899 1.929 2.560 - 3TET C65 112 2.107 2.444 2.362 - 3TET C66 113 2.221 2.392 2.298 - 3TET H39 114 2.066 2.290 2.011 - 3TET H40 115 1.866 2.367 2.140 - 3TET H41 116 1.672 2.530 2.655 - 3TET H42 117 1.404 2.861 2.544 - 3TET H43 118 1.424 2.767 2.397 - 3TET H44 119 1.540 2.895 2.440 - 3TET H45 120 1.637 2.747 2.297 - 3TET H46 121 1.832 2.623 2.195 - 3TET H47 122 1.860 2.501 2.763 - 3TET H48 123 1.938 2.335 2.929 - 3TET H49 124 2.026 2.123 2.857 - 3TET H50 125 1.941 2.210 2.448 - 3TET H51 126 2.065 1.959 2.696 - 3TET H52 127 2.087 2.010 2.397 - 3TET H53 128 1.817 1.954 2.626 - 3TET H54 129 1.921 1.822 2.561 - 3TET H55 130 1.871 1.956 2.458 - 3TET H56 131 2.111 2.490 2.459 - 3TET H57 132 2.317 2.394 2.351 - 4TET C67 133 2.253 1.956 2.509 - 4TET O7 134 2.302 1.949 2.624 - 4TET C68 135 2.336 1.921 2.399 - 4TET C69 136 2.311 1.963 2.269 - 4TET C70 137 2.400 1.921 2.170 - 4TET C71 138 2.513 1.835 2.185 - 4TET C72 139 2.600 1.798 2.071 - 4TET C73 140 2.742 1.812 2.073 - 4TET C74 141 2.816 1.747 1.973 - 4TET C75 142 2.755 1.675 1.874 - 4TET O8 143 2.838 1.617 1.786 - 4TET C76 144 2.785 1.517 1.697 - 4TET C77 145 2.616 1.670 1.864 - 4TET C78 146 2.538 1.730 1.965 - 4TET C79 147 2.807 1.895 2.179 - 4TET C80 148 2.926 1.859 2.250 - 4TET C81 149 2.988 1.953 2.333 - 4TET C82 150 2.946 2.088 2.344 - 4TET C83 151 2.824 2.123 2.281 - 4TET C84 152 2.754 2.028 2.201 - 4TET C85 153 2.772 2.262 2.310 - 4TET N4 154 2.647 2.249 2.383 - 4TET C86 155 2.749 2.335 2.182 - 4TET C87 156 2.535 1.792 2.315 - 4TET C88 157 2.451 1.840 2.421 - 4TET H58 158 2.226 2.025 2.243 - 4TET H59 159 2.374 1.961 2.072 - 4TET H60 160 2.925 1.738 1.980 - 4TET H61 161 2.872 1.472 1.647 - 4TET H62 162 2.718 1.564 1.624 - 4TET H63 163 2.739 1.428 1.739 - 4TET H64 164 2.570 1.603 1.792 - 4TET H65 165 2.431 1.713 1.966 - 4TET H66 166 2.964 1.757 2.247 - 4TET H67 167 3.080 1.932 2.387 - 4TET H68 168 3.001 2.166 2.397 - 4TET H69 169 2.659 2.038 2.151 - 4TET H70 170 2.849 2.320 2.362 - 4TET H71 171 2.560 2.247 2.331 - 4TET H72 172 2.850 2.360 2.148 - 4TET H73 173 2.686 2.423 2.195 - 4TET H74 174 2.701 2.266 2.113 - 4TET H75 175 2.615 1.724 2.341 - 4TET H76 176 2.471 1.797 2.519 - 5CAP C89 177 2.147 2.628 1.935 - 5CAP O9 178 2.009 2.604 1.907 - 5CAP H77 179 2.176 2.534 1.983 - 5CAP H78 180 2.175 2.709 2.001 - 5CAP H79 181 2.203 2.650 1.843 - 6CAP C90 182 2.504 2.168 2.771 - 6CAP C91 183 2.460 2.296 2.698 - 6CAP C92 184 2.521 2.415 2.766 - 6CAP C93 185 2.304 2.302 2.693 - 6CAP O10 186 2.496 2.289 2.559 - 6CAP C94 187 2.627 2.269 2.519 - 6CAP O11 188 2.724 2.261 2.591 - 6CAP H80 189 2.611 2.162 2.793 - 6CAP H81 190 2.481 2.084 2.705 - 6CAP H82 191 2.445 2.158 2.862 - 6CAP H83 192 2.478 2.509 2.730 - 6CAP H84 193 2.629 2.427 2.756 - 6CAP H85 194 2.501 2.408 2.873 - 6CAP H86 195 2.269 2.372 2.617 - 6CAP H87 196 2.259 2.210 2.655 - 6CAP H88 197 2.265 2.329 2.791 - 4.33467 4.33467 4.33467 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128800.0 - 197 - 1TET C1 1 1.482 2.630 1.567 - 1TET O1 2 1.604 2.613 1.547 - 1TET C2 3 1.421 2.533 1.659 - 1TET C3 4 1.487 2.423 1.709 - 1TET C4 5 1.423 2.330 1.796 - 1TET C5 6 1.291 2.350 1.834 - 1TET C6 7 1.223 2.245 1.914 - 1TET C7 8 1.275 2.198 2.037 - 1TET C8 9 1.204 2.095 2.107 - 1TET C9 10 1.086 2.047 2.058 - 1TET O2 11 1.030 1.939 2.125 - 1TET C10 12 0.899 1.892 2.089 - 1TET C11 13 1.023 2.109 1.950 - 1TET C12 14 1.092 2.203 1.885 - 1TET C13 15 1.400 2.244 2.097 - 1TET C14 16 1.417 2.376 2.137 - 1TET C15 17 1.533 2.424 2.193 - 1TET C16 18 1.634 2.336 2.215 - 1TET C17 19 1.619 2.195 2.185 - 1TET C18 20 1.505 2.147 2.123 - 1TET C19 21 1.742 2.107 2.206 - 1TET N1 22 1.830 2.104 2.086 - 1TET C20 23 1.703 1.964 2.257 - 1TET C21 24 1.224 2.465 1.785 - 1TET C22 25 1.286 2.548 1.695 - 1TET H1 26 1.588 2.397 1.677 - 1TET H2 27 1.472 2.240 1.831 - 1TET H3 28 1.238 2.052 2.202 - 1TET H4 29 0.852 1.820 2.156 - 1TET H5 30 0.901 1.854 1.986 - 1TET H6 31 0.826 1.974 2.081 - 1TET H7 32 0.928 2.073 1.915 - 1TET H8 33 1.054 2.248 1.792 - 1TET H9 34 1.331 2.443 2.138 - 1TET H10 35 1.539 2.530 2.220 - 1TET H11 36 1.727 2.370 2.257 - 1TET H12 37 1.482 2.044 2.098 - 1TET H13 38 1.804 2.156 2.281 - 1TET H14 39 1.791 2.156 2.008 - 1TET H15 40 1.625 1.967 2.334 - 1TET H16 41 1.785 1.906 2.300 - 1TET H17 42 1.670 1.907 2.171 - 1TET H18 43 1.118 2.476 1.806 - 1TET H19 44 1.223 2.628 1.658 - 2TET C23 45 1.950 2.039 2.066 - 2TET O3 46 1.994 1.972 2.160 - 2TET C24 47 2.025 2.047 1.945 - 2TET C25 48 2.002 2.152 1.855 - 2TET C26 49 2.067 2.162 1.732 - 2TET C27 50 2.159 2.066 1.693 - 2TET C28 51 2.221 2.066 1.558 - 2TET C29 52 2.361 2.035 1.533 - 2TET C30 53 2.399 2.040 1.397 - 2TET C31 54 2.315 2.068 1.286 - 2TET O4 55 2.355 2.079 1.156 - 2TET C32 56 2.475 2.007 1.118 - 2TET C33 57 2.185 2.098 1.320 - 2TET C34 58 2.140 2.098 1.448 - 2TET C35 59 2.464 2.018 1.638 - 2TET C36 60 2.552 1.907 1.631 - 2TET C37 61 2.652 1.886 1.721 - 2TET C38 62 2.663 1.980 1.829 - 2TET C39 63 2.578 2.092 1.842 - 2TET C40 64 2.483 2.114 1.742 - 2TET C41 65 2.600 2.188 1.954 - 2TET N2 66 2.466 2.205 2.017 - 2TET C42 67 2.657 2.313 1.913 - 2TET C43 68 2.191 1.963 1.792 - 2TET C44 69 2.129 1.959 1.918 - 2TET H20 70 1.926 2.225 1.876 - 2TET H21 71 2.042 2.248 1.672 - 2TET H22 72 2.505 2.037 1.372 - 2TET H23 73 2.479 1.910 1.168 - 2TET H24 74 2.566 2.065 1.137 - 2TET H25 75 2.474 1.981 1.011 - 2TET H26 76 2.115 2.119 1.240 - 2TET H27 77 2.037 2.133 1.460 - 2TET H28 78 2.538 1.833 1.553 - 2TET H29 79 2.717 1.799 1.721 - 2TET H30 80 2.730 1.963 1.914 - 2TET H31 81 2.419 2.200 1.736 - 2TET H32 82 2.660 2.143 2.034 - 2TET H33 83 2.386 2.219 1.955 - 2TET H34 84 2.575 2.364 1.862 - 2TET H35 85 2.730 2.306 1.831 - 2TET H36 86 2.707 2.373 1.989 - 2TET H37 87 2.256 1.877 1.777 - 2TET H38 88 2.148 1.881 1.992 - 3TET C45 89 2.446 2.241 2.147 - 3TET O5 90 2.539 2.245 2.227 - 3TET C46 91 2.323 2.304 2.190 - 3TET C47 92 2.204 2.297 2.113 - 3TET C48 93 2.089 2.362 2.158 - 3TET C49 94 2.091 2.444 2.266 - 3TET C50 95 1.974 2.524 2.296 - 3TET C51 96 1.904 2.534 2.419 - 3TET C52 97 1.797 2.625 2.436 - 3TET C53 98 1.754 2.707 2.330 - 3TET O6 99 1.660 2.810 2.339 - 3TET C54 100 1.647 2.872 2.468 - 3TET C55 101 1.819 2.694 2.202 - 3TET C56 102 1.931 2.605 2.190 - 3TET C57 103 1.945 2.453 2.543 - 3TET C58 104 1.955 2.513 2.672 - 3TET C59 105 1.977 2.429 2.783 - 3TET C60 106 1.993 2.286 2.770 - 3TET C61 107 1.987 2.231 2.645 - 3TET C62 108 1.966 2.316 2.536 - 3TET C63 109 2.012 2.085 2.634 - 3TET N3 110 2.122 2.055 2.548 - 3TET C64 111 1.889 2.010 2.593 - 3TET C65 112 2.209 2.465 2.340 - 3TET C66 113 2.323 2.392 2.302 - 3TET H39 114 2.205 2.238 2.023 - 3TET H40 115 2.001 2.355 2.095 - 3TET H41 116 1.744 2.626 2.532 - 3TET H42 117 1.615 2.810 2.553 - 3TET H43 118 1.589 2.965 2.466 - 3TET H44 119 1.747 2.903 2.497 - 3TET H45 120 1.787 2.769 2.129 - 3TET H46 121 1.980 2.605 2.093 - 3TET H47 122 1.935 2.617 2.697 - 3TET H48 123 1.977 2.471 2.883 - 3TET H49 124 2.011 2.234 2.863 - 3TET H50 125 1.947 2.261 2.444 - 3TET H51 126 2.031 2.047 2.735 - 3TET H52 127 2.109 2.074 2.449 - 3TET H53 128 1.810 2.024 2.667 - 3TET H54 129 1.906 1.903 2.575 - 3TET H55 130 1.843 2.055 2.505 - 3TET H56 131 2.214 2.543 2.415 - 3TET H57 132 2.415 2.411 2.357 - 4TET C67 133 2.226 1.967 2.579 - 4TET O7 134 2.229 1.916 2.689 - 4TET C68 135 2.312 1.913 2.471 - 4TET C69 136 2.299 1.964 2.336 - 4TET C70 137 2.383 1.911 2.236 - 4TET C71 138 2.468 1.808 2.260 - 4TET C72 139 2.535 1.740 2.148 - 4TET C73 140 2.678 1.731 2.145 - 4TET C74 141 2.739 1.664 2.031 - 4TET C75 142 2.658 1.607 1.931 - 4TET O8 143 2.725 1.547 1.830 - 4TET C76 144 2.646 1.512 1.720 - 4TET C77 145 2.516 1.621 1.936 - 4TET C78 146 2.460 1.690 2.044 - 4TET C79 147 2.771 1.793 2.245 - 4TET C80 148 2.864 1.709 2.317 - 4TET C81 149 2.945 1.768 2.413 - 4TET C82 150 2.939 1.911 2.440 - 4TET C83 151 2.845 1.990 2.382 - 4TET C84 152 2.766 1.930 2.282 - 4TET C85 153 2.828 2.131 2.420 - 4TET N4 154 2.689 2.165 2.451 - 4TET C86 155 2.879 2.223 2.311 - 4TET C87 156 2.489 1.764 2.384 - 4TET C88 157 2.410 1.813 2.488 - 4TET H58 158 2.228 2.045 2.318 - 4TET H59 159 2.383 1.954 2.136 - 4TET H60 160 2.846 1.653 2.035 - 4TET H61 161 2.572 1.434 1.742 - 4TET H62 162 2.711 1.484 1.637 - 4TET H63 163 2.595 1.605 1.691 - 4TET H64 164 2.450 1.574 1.864 - 4TET H65 165 2.351 1.696 2.047 - 4TET H66 166 2.874 1.603 2.292 - 4TET H67 167 3.021 1.706 2.458 - 4TET H68 168 3.004 1.953 2.516 - 4TET H69 169 2.691 1.991 2.235 - 4TET H70 170 2.891 2.136 2.509 - 4TET H71 171 2.634 2.190 2.370 - 4TET H72 172 2.821 2.212 2.219 - 4TET H73 173 2.979 2.187 2.288 - 4TET H74 174 2.895 2.326 2.342 - 4TET H75 175 2.551 1.677 2.405 - 4TET H76 176 2.418 1.761 2.583 - 5CAP C89 177 1.490 2.824 1.434 - 5CAP O9 178 1.415 2.734 1.515 - 5CAP H77 179 1.430 2.912 1.410 - 5CAP H78 180 1.528 2.778 1.343 - 5CAP H79 181 1.578 2.860 1.489 - 6CAP C90 182 2.588 2.405 2.793 - 6CAP C91 183 2.484 2.322 2.713 - 6CAP C92 184 2.371 2.413 2.673 - 6CAP C93 185 2.424 2.221 2.817 - 6CAP O10 186 2.527 2.259 2.592 - 6CAP C94 187 2.646 2.191 2.583 - 6CAP O11 188 2.704 2.142 2.675 - 6CAP H80 189 2.623 2.486 2.729 - 6CAP H81 190 2.679 2.347 2.809 - 6CAP H82 191 2.548 2.445 2.888 - 6CAP H83 192 2.319 2.458 2.757 - 6CAP H84 193 2.302 2.351 2.614 - 6CAP H85 194 2.409 2.498 2.617 - 6CAP H86 195 2.503 2.163 2.864 - 6CAP H87 196 2.370 2.272 2.897 - 6CAP H88 197 2.358 2.149 2.768 - 4.33145 4.33145 4.33145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 129400.0 - 197 - 1TET C1 1 1.452 2.679 1.560 - 1TET O1 2 1.575 2.677 1.550 - 1TET C2 3 1.391 2.571 1.637 - 1TET C3 4 1.466 2.477 1.704 - 1TET C4 5 1.409 2.377 1.786 - 1TET C5 6 1.270 2.374 1.808 - 1TET C6 7 1.207 2.273 1.892 - 1TET C7 8 1.263 2.230 2.015 - 1TET C8 9 1.200 2.134 2.085 - 1TET C9 10 1.081 2.072 2.049 - 1TET O2 11 1.035 1.971 2.131 - 1TET C10 12 0.904 1.918 2.105 - 1TET C11 13 1.020 2.112 1.931 - 1TET C12 14 1.082 2.217 1.852 - 1TET C13 15 1.385 2.277 2.077 - 1TET C14 16 1.387 2.405 2.134 - 1TET C15 17 1.498 2.441 2.214 - 1TET C16 18 1.599 2.349 2.243 - 1TET C17 19 1.596 2.222 2.189 - 1TET C18 20 1.491 2.185 2.098 - 1TET C19 21 1.699 2.118 2.232 - 1TET N1 22 1.793 2.113 2.122 - 1TET C20 23 1.642 1.979 2.262 - 1TET C21 24 1.190 2.463 1.729 - 1TET C22 25 1.250 2.568 1.656 - 1TET H1 26 1.573 2.486 1.690 - 1TET H2 27 1.463 2.297 1.835 - 1TET H3 28 1.238 2.103 2.181 - 1TET H4 29 0.891 1.836 2.175 - 1TET H5 30 0.911 1.872 2.006 - 1TET H6 31 0.823 1.990 2.097 - 1TET H7 32 0.925 2.079 1.889 - 1TET H8 33 1.038 2.249 1.758 - 1TET H9 34 1.317 2.483 2.109 - 1TET H10 35 1.501 2.543 2.250 - 1TET H11 36 1.687 2.378 2.300 - 1TET H12 37 1.485 2.084 2.061 - 1TET H13 38 1.741 2.151 2.328 - 1TET H14 39 1.750 2.107 2.030 - 1TET H15 40 1.569 1.986 2.343 - 1TET H16 41 1.722 1.919 2.304 - 1TET H17 42 1.607 1.921 2.175 - 1TET H18 43 1.081 2.456 1.730 - 1TET H19 44 1.183 2.644 1.616 - 2TET C23 45 1.925 2.078 2.132 - 2TET O3 46 1.967 2.050 2.246 - 2TET C24 47 2.006 2.076 2.010 - 2TET C25 48 1.979 2.150 1.895 - 2TET C26 49 2.049 2.128 1.776 - 2TET C27 50 2.156 2.040 1.763 - 2TET C28 51 2.214 2.026 1.629 - 2TET C29 52 2.354 2.016 1.605 - 2TET C30 53 2.396 2.004 1.470 - 2TET C31 54 2.310 2.005 1.362 - 2TET O4 55 2.361 1.990 1.236 - 2TET C32 56 2.274 1.979 1.118 - 2TET C33 57 2.172 2.018 1.386 - 2TET C34 58 2.125 2.029 1.519 - 2TET C35 59 2.460 2.014 1.707 - 2TET C36 60 2.563 1.917 1.697 - 2TET C37 61 2.674 1.919 1.780 - 2TET C38 62 2.685 2.019 1.873 - 2TET C39 63 2.591 2.118 1.884 - 2TET C40 64 2.477 2.111 1.803 - 2TET C41 65 2.611 2.216 1.994 - 2TET N2 66 2.490 2.272 2.034 - 2TET C42 67 2.703 2.331 1.954 - 2TET C43 68 2.190 1.976 1.889 - 2TET C44 69 2.116 1.990 2.007 - 2TET H20 70 1.896 2.219 1.886 - 2TET H21 71 2.021 2.178 1.684 - 2TET H22 72 2.502 2.003 1.451 - 2TET H23 73 2.338 1.941 1.037 - 2TET H24 74 2.228 2.074 1.089 - 2TET H25 75 2.201 1.900 1.137 - 2TET H26 76 2.106 2.022 1.300 - 2TET H27 77 2.017 2.039 1.528 - 2TET H28 78 2.553 1.841 1.620 - 2TET H29 79 2.756 1.849 1.767 - 2TET H30 80 2.772 2.025 1.936 - 2TET H31 81 2.404 2.191 1.819 - 2TET H32 82 2.656 2.165 2.080 - 2TET H33 83 2.424 2.308 1.965 - 2TET H34 84 2.659 2.379 1.866 - 2TET H35 85 2.806 2.299 1.936 - 2TET H36 86 2.703 2.408 2.032 - 2TET H37 87 2.272 1.903 1.885 - 2TET H38 88 2.140 1.926 2.091 - 3TET C45 89 2.460 2.292 2.166 - 3TET O5 90 2.537 2.262 2.256 - 3TET C46 91 2.326 2.348 2.205 - 3TET C47 92 2.219 2.360 2.113 - 3TET C48 93 2.097 2.411 2.147 - 3TET C49 94 2.082 2.470 2.271 - 3TET C50 95 1.955 2.538 2.301 - 3TET C51 96 1.877 2.519 2.415 - 3TET C52 97 1.763 2.594 2.431 - 3TET C53 98 1.722 2.688 2.341 - 3TET O6 99 1.614 2.768 2.375 - 3TET C54 100 1.553 2.844 2.275 - 3TET C55 101 1.804 2.720 2.236 - 3TET C56 102 1.924 2.643 2.219 - 3TET C57 103 1.925 2.435 2.532 - 3TET C58 104 1.956 2.493 2.657 - 3TET C59 105 2.008 2.413 2.753 - 3TET C60 106 2.021 2.279 2.737 - 3TET C61 107 1.995 2.220 2.610 - 3TET C62 108 1.948 2.300 2.512 - 3TET C63 109 2.018 2.069 2.600 - 3TET N3 110 2.120 2.042 2.494 - 3TET C64 111 1.882 2.000 2.578 - 3TET C65 112 2.183 2.455 2.366 - 3TET C66 113 2.301 2.384 2.337 - 3TET H39 114 2.227 2.310 2.016 - 3TET H40 115 2.014 2.419 2.076 - 3TET H41 116 1.714 2.589 2.527 - 3TET H42 117 1.464 2.898 2.307 - 3TET H43 118 1.531 2.773 2.195 - 3TET H44 119 1.629 2.914 2.237 - 3TET H45 120 1.779 2.799 2.166 - 3TET H46 121 1.992 2.676 2.141 - 3TET H47 122 1.945 2.600 2.667 - 3TET H48 123 2.041 2.465 2.842 - 3TET H49 124 2.057 2.217 2.817 - 3TET H50 125 1.932 2.258 2.413 - 3TET H51 126 2.059 2.038 2.696 - 3TET H52 127 2.099 2.076 2.400 - 3TET H53 128 1.829 2.036 2.490 - 3TET H54 129 1.817 2.014 2.666 - 3TET H55 130 1.891 1.892 2.570 - 3TET H56 131 2.176 2.490 2.468 - 3TET H57 132 2.373 2.366 2.417 - 4TET C67 133 2.223 1.955 2.518 - 4TET O7 134 2.236 1.911 2.631 - 4TET C68 135 2.324 1.918 2.412 - 4TET C69 136 2.321 1.975 2.287 - 4TET C70 137 2.407 1.923 2.192 - 4TET C71 138 2.499 1.820 2.215 - 4TET C72 139 2.571 1.750 2.109 - 4TET C73 140 2.715 1.736 2.110 - 4TET C74 141 2.777 1.665 2.005 - 4TET C75 142 2.706 1.608 1.896 - 4TET O8 143 2.759 1.541 1.791 - 4TET C76 144 2.888 1.481 1.815 - 4TET C77 145 2.566 1.617 1.907 - 4TET C78 146 2.500 1.687 2.008 - 4TET C79 147 2.807 1.801 2.208 - 4TET C80 148 2.914 1.726 2.257 - 4TET C81 149 3.000 1.793 2.345 - 4TET C82 150 2.978 1.928 2.386 - 4TET C83 151 2.871 1.997 2.339 - 4TET C84 152 2.784 1.933 2.252 - 4TET C85 153 2.850 2.140 2.390 - 4TET N4 154 2.716 2.167 2.439 - 4TET C86 155 2.885 2.246 2.283 - 4TET C87 156 2.504 1.768 2.342 - 4TET C88 157 2.426 1.822 2.445 - 4TET H58 158 2.242 2.041 2.251 - 4TET H59 159 2.407 1.954 2.088 - 4TET H60 160 2.884 1.651 2.014 - 4TET H61 161 2.911 1.402 1.743 - 4TET H62 162 2.888 1.436 1.915 - 4TET H63 163 2.967 1.556 1.819 - 4TET H64 164 2.498 1.582 1.831 - 4TET H65 165 2.392 1.697 2.000 - 4TET H66 166 2.939 1.623 2.229 - 4TET H67 167 3.088 1.745 2.386 - 4TET H68 168 3.042 1.974 2.460 - 4TET H69 169 2.696 1.989 2.221 - 4TET H70 170 2.921 2.157 2.470 - 4TET H71 171 2.638 2.191 2.378 - 4TET H72 172 2.927 2.335 2.330 - 4TET H73 173 2.804 2.269 2.215 - 4TET H74 174 2.968 2.203 2.226 - 4TET H75 175 2.551 1.671 2.358 - 4TET H76 176 2.421 1.776 2.544 - 5CAP C89 177 1.443 2.870 1.431 - 5CAP O9 178 1.373 2.769 1.498 - 5CAP H77 179 1.518 2.921 1.493 - 5CAP H78 180 1.380 2.954 1.401 - 5CAP H79 181 1.487 2.837 1.336 - 6CAP C90 182 2.576 2.358 2.801 - 6CAP C91 183 2.504 2.240 2.729 - 6CAP C92 184 2.351 2.262 2.716 - 6CAP C93 185 2.521 2.108 2.810 - 6CAP O10 186 2.553 2.228 2.595 - 6CAP C94 187 2.682 2.194 2.569 - 6CAP O11 188 2.770 2.182 2.650 - 6CAP H80 189 2.585 2.445 2.735 - 6CAP H81 190 2.677 2.335 2.836 - 6CAP H82 191 2.520 2.394 2.889 - 6CAP H83 192 2.330 2.348 2.651 - 6CAP H84 193 2.302 2.272 2.814 - 6CAP H85 194 2.305 2.188 2.651 - 6CAP H86 195 2.489 2.120 2.914 - 6CAP H87 196 2.464 2.024 2.769 - 6CAP H88 197 2.628 2.088 2.818 - 4.32272 4.32272 4.32272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130200.0 - 197 - 1TET C1 1 1.444 2.608 1.559 - 1TET O1 2 1.549 2.577 1.504 - 1TET C2 3 1.378 2.513 1.651 - 1TET C3 4 1.430 2.381 1.665 - 1TET C4 5 1.369 2.287 1.748 - 1TET C5 6 1.253 2.328 1.816 - 1TET C6 7 1.186 2.245 1.917 - 1TET C7 8 1.251 2.204 2.039 - 1TET C8 9 1.182 2.123 2.131 - 1TET C9 10 1.051 2.086 2.110 - 1TET O2 11 0.991 2.013 2.215 - 1TET C10 12 0.850 1.990 2.202 - 1TET C11 13 0.988 2.123 1.990 - 1TET C12 14 1.055 2.199 1.893 - 1TET C13 15 1.390 2.236 2.069 - 1TET C14 16 1.422 2.372 2.082 - 1TET C15 17 1.547 2.413 2.126 - 1TET C16 18 1.645 2.320 2.152 - 1TET C17 19 1.617 2.182 2.142 - 1TET C18 20 1.487 2.144 2.097 - 1TET C19 21 1.718 2.079 2.196 - 1TET N1 22 1.812 2.056 2.089 - 1TET C20 23 1.654 1.954 2.248 - 1TET C21 24 1.191 2.448 1.781 - 1TET C22 25 1.250 2.540 1.699 - 1TET H1 26 1.523 2.350 1.618 - 1TET H2 27 1.418 2.192 1.771 - 1TET H3 28 1.227 2.097 2.226 - 1TET H4 29 0.805 2.090 2.198 - 1TET H5 30 0.816 1.935 2.290 - 1TET H6 31 0.827 1.936 2.110 - 1TET H7 32 0.884 2.096 1.973 - 1TET H8 33 1.003 2.221 1.800 - 1TET H9 34 1.344 2.446 2.061 - 1TET H10 35 1.565 2.520 2.137 - 1TET H11 36 1.747 2.353 2.173 - 1TET H12 37 1.463 2.039 2.087 - 1TET H13 38 1.770 2.133 2.276 - 1TET H14 39 1.794 2.083 1.992 - 1TET H15 40 1.579 1.987 2.320 - 1TET H16 41 1.732 1.900 2.302 - 1TET H17 42 1.613 1.896 2.164 - 1TET H18 43 1.090 2.471 1.812 - 1TET H19 44 1.192 2.629 1.678 - 2TET C23 45 1.950 2.050 2.107 - 2TET O3 46 1.998 2.038 2.220 - 2TET C24 47 2.038 2.059 1.987 - 2TET C25 48 2.020 2.162 1.892 - 2TET C26 49 2.090 2.147 1.771 - 2TET C27 50 2.180 2.043 1.741 - 2TET C28 51 2.249 2.038 1.611 - 2TET C29 52 2.387 2.022 1.593 - 2TET C30 53 2.431 2.029 1.457 - 2TET C31 54 2.345 2.040 1.349 - 2TET O4 55 2.413 2.045 1.230 - 2TET C32 56 2.349 2.086 1.111 - 2TET C33 57 2.208 2.046 1.370 - 2TET C34 58 2.159 2.041 1.504 - 2TET C35 59 2.491 2.006 1.695 - 2TET C36 60 2.591 1.907 1.689 - 2TET C37 61 2.706 1.908 1.773 - 2TET C38 62 2.713 2.002 1.879 - 2TET C39 63 2.612 2.102 1.890 - 2TET C40 64 2.499 2.101 1.798 - 2TET C41 65 2.629 2.210 1.997 - 2TET N2 66 2.505 2.269 2.035 - 2TET C42 67 2.724 2.313 1.935 - 2TET C43 68 2.200 1.946 1.846 - 2TET C44 69 2.129 1.957 1.964 - 2TET H20 70 1.953 2.247 1.901 - 2TET H21 71 2.092 2.228 1.700 - 2TET H22 72 2.535 2.042 1.431 - 2TET H23 73 2.379 2.028 1.024 - 2TET H24 74 2.364 2.194 1.095 - 2TET H25 75 2.243 2.060 1.119 - 2TET H26 76 2.141 2.063 1.287 - 2TET H27 77 2.053 2.051 1.527 - 2TET H28 78 2.585 1.835 1.608 - 2TET H29 79 2.776 1.833 1.741 - 2TET H30 80 2.804 1.996 1.937 - 2TET H31 81 2.429 2.184 1.799 - 2TET H32 82 2.678 2.158 2.080 - 2TET H33 83 2.448 2.309 1.960 - 2TET H34 84 2.819 2.262 1.918 - 2TET H35 85 2.747 2.377 2.021 - 2TET H36 86 2.687 2.372 1.850 - 2TET H37 87 2.267 1.861 1.837 - 2TET H38 88 2.156 1.886 2.041 - 3TET C45 89 2.468 2.290 2.166 - 3TET O5 90 2.540 2.258 2.262 - 3TET C46 91 2.330 2.351 2.191 - 3TET C47 92 2.226 2.340 2.100 - 3TET C48 93 2.107 2.403 2.129 - 3TET C49 94 2.087 2.489 2.236 - 3TET C50 95 1.954 2.558 2.258 - 3TET C51 96 1.896 2.566 2.388 - 3TET C52 97 1.785 2.650 2.409 - 3TET C53 98 1.728 2.721 2.307 - 3TET O6 99 1.618 2.800 2.313 - 3TET C54 100 1.505 2.744 2.384 - 3TET C55 101 1.781 2.712 2.178 - 3TET C56 102 1.892 2.632 2.156 - 3TET C57 103 1.949 2.489 2.505 - 3TET C58 104 1.988 2.562 2.615 - 3TET C59 105 2.026 2.487 2.725 - 3TET C60 106 2.048 2.351 2.718 - 3TET C61 107 2.018 2.279 2.602 - 3TET C62 108 1.960 2.351 2.492 - 3TET C63 109 2.033 2.124 2.609 - 3TET N3 110 2.142 2.088 2.516 - 3TET C64 111 1.909 2.051 2.569 - 3TET C65 112 2.190 2.502 2.324 - 3TET C66 113 2.314 2.434 2.304 - 3TET H39 114 2.239 2.284 2.009 - 3TET H40 115 2.030 2.377 2.057 - 3TET H41 116 1.740 2.658 2.507 - 3TET H42 117 1.494 2.638 2.364 - 3TET H43 118 1.411 2.784 2.343 - 3TET H44 119 1.513 2.768 2.490 - 3TET H45 120 1.734 2.773 2.101 - 3TET H46 121 1.946 2.622 2.062 - 3TET H47 122 1.965 2.668 2.623 - 3TET H48 123 2.046 2.538 2.819 - 3TET H49 124 2.085 2.295 2.804 - 3TET H50 125 1.932 2.305 2.397 - 3TET H51 126 2.073 2.102 2.709 - 3TET H52 127 2.123 2.118 2.420 - 3TET H53 128 1.873 2.076 2.469 - 3TET H54 129 1.830 2.072 2.642 - 3TET H55 130 1.924 1.943 2.570 - 3TET H56 131 2.184 2.577 2.402 - 3TET H57 132 2.398 2.436 2.373 - 4TET C67 133 2.229 1.989 2.539 - 4TET O7 134 2.229 1.926 2.649 - 4TET C68 135 2.322 1.951 2.436 - 4TET C69 136 2.331 2.014 2.309 - 4TET C70 137 2.414 1.955 2.211 - 4TET C71 138 2.491 1.842 2.242 - 4TET C72 139 2.565 1.778 2.134 - 4TET C73 140 2.698 1.728 2.150 - 4TET C74 141 2.750 1.641 2.056 - 4TET C75 142 2.685 1.608 1.939 - 4TET O8 143 2.760 1.526 1.858 - 4TET C76 144 2.697 1.484 1.734 - 4TET C77 145 2.559 1.668 1.910 - 4TET C78 146 2.502 1.751 2.011 - 4TET C79 147 2.779 1.769 2.264 - 4TET C80 148 2.836 1.678 2.348 - 4TET C81 149 2.897 1.715 2.461 - 4TET C82 150 2.922 1.851 2.485 - 4TET C83 151 2.870 1.946 2.398 - 4TET C84 152 2.806 1.901 2.282 - 4TET C85 153 2.871 2.099 2.430 - 4TET N4 154 2.741 2.155 2.455 - 4TET C86 155 2.926 2.173 2.310 - 4TET C87 156 2.488 1.793 2.373 - 4TET C88 157 2.412 1.846 2.469 - 4TET H58 158 2.269 2.098 2.281 - 4TET H59 159 2.428 2.007 2.117 - 4TET H60 160 2.849 1.598 2.061 - 4TET H61 161 2.762 1.413 1.682 - 4TET H62 162 2.678 1.572 1.672 - 4TET H63 163 2.601 1.435 1.753 - 4TET H64 164 2.497 1.648 1.824 - 4TET H65 165 2.399 1.784 2.000 - 4TET H66 166 2.822 1.571 2.333 - 4TET H67 167 2.937 1.645 2.533 - 4TET H68 168 2.958 1.883 2.583 - 4TET H69 169 2.764 1.976 2.216 - 4TET H70 170 2.937 2.121 2.513 - 4TET H71 171 2.677 2.163 2.375 - 4TET H72 172 2.962 2.272 2.343 - 4TET H73 173 2.848 2.181 2.234 - 4TET H74 174 3.015 2.129 2.265 - 4TET H75 175 2.551 1.709 2.399 - 4TET H76 176 2.411 1.810 2.571 - 5CAP C89 177 1.436 2.791 1.416 - 5CAP O9 178 1.371 2.717 1.514 - 5CAP H77 179 1.461 2.727 1.330 - 5CAP H78 180 1.525 2.835 1.461 - 5CAP H79 181 1.369 2.870 1.384 - 6CAP C90 182 2.578 2.381 2.795 - 6CAP C91 183 2.512 2.264 2.711 - 6CAP C92 184 2.381 2.334 2.668 - 6CAP C93 185 2.479 2.139 2.796 - 6CAP O10 186 2.568 2.234 2.583 - 6CAP C94 187 2.691 2.172 2.577 - 6CAP O11 188 2.753 2.137 2.677 - 6CAP H80 189 2.588 2.464 2.723 - 6CAP H81 190 2.681 2.351 2.816 - 6CAP H82 191 2.528 2.403 2.889 - 6CAP H83 192 2.321 2.257 2.617 - 6CAP H84 193 2.393 2.419 2.599 - 6CAP H85 194 2.330 2.366 2.760 - 6CAP H86 195 2.447 2.057 2.731 - 6CAP H87 196 2.560 2.104 2.861 - 6CAP H88 197 2.392 2.162 2.860 - 4.31792 4.31792 4.31792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130600.0 - 197 - 1TET C1 1 1.390 2.683 1.580 - 1TET O1 2 1.478 2.653 1.501 - 1TET C2 3 1.335 2.578 1.659 - 1TET C3 4 1.418 2.471 1.709 - 1TET C4 5 1.373 2.375 1.794 - 1TET C5 6 1.239 2.373 1.831 - 1TET C6 7 1.183 2.262 1.916 - 1TET C7 8 1.254 2.202 2.020 - 1TET C8 9 1.187 2.105 2.098 - 1TET C9 10 1.059 2.067 2.077 - 1TET O2 11 1.004 1.970 2.157 - 1TET C10 12 0.859 1.957 2.169 - 1TET C11 13 0.987 2.129 1.969 - 1TET C12 14 1.052 2.215 1.882 - 1TET C13 15 1.386 2.246 2.071 - 1TET C14 16 1.405 2.380 2.091 - 1TET C15 17 1.530 2.428 2.125 - 1TET C16 18 1.637 2.343 2.154 - 1TET C17 19 1.619 2.203 2.148 - 1TET C18 20 1.496 2.163 2.097 - 1TET C19 21 1.734 2.115 2.193 - 1TET N1 22 1.828 2.126 2.078 - 1TET C20 23 1.684 1.972 2.224 - 1TET C21 24 1.156 2.476 1.791 - 1TET C22 25 1.202 2.575 1.703 - 1TET H1 26 1.523 2.478 1.680 - 1TET H2 27 1.439 2.297 1.829 - 1TET H3 28 1.238 2.055 2.180 - 1TET H4 29 0.821 2.058 2.186 - 1TET H5 30 0.826 1.897 2.255 - 1TET H6 31 0.823 1.923 2.072 - 1TET H7 32 0.883 2.104 1.953 - 1TET H8 33 0.997 2.252 1.797 - 1TET H9 34 1.314 2.439 2.088 - 1TET H10 35 1.543 2.534 2.147 - 1TET H11 36 1.730 2.389 2.187 - 1TET H12 37 1.468 2.059 2.079 - 1TET H13 38 1.774 2.166 2.280 - 1TET H14 39 1.795 2.145 1.983 - 1TET H15 40 1.608 1.973 2.304 - 1TET H16 41 1.768 1.909 2.253 - 1TET H17 42 1.641 1.924 2.135 - 1TET H18 43 1.051 2.486 1.816 - 1TET H19 44 1.132 2.653 1.674 - 2TET C23 45 1.957 2.081 2.086 - 2TET O3 46 2.001 2.033 2.187 - 2TET C24 47 2.039 2.066 1.960 - 2TET C25 48 2.019 2.155 1.859 - 2TET C26 49 2.091 2.158 1.737 - 2TET C27 50 2.177 2.048 1.714 - 2TET C28 51 2.230 2.022 1.583 - 2TET C29 52 2.365 1.979 1.556 - 2TET C30 53 2.401 1.945 1.424 - 2TET C31 54 2.311 1.962 1.320 - 2TET O4 55 2.341 1.942 1.188 - 2TET C32 56 2.477 1.974 1.150 - 2TET C33 57 2.185 1.999 1.348 - 2TET C34 58 2.146 2.024 1.479 - 2TET C35 59 2.475 1.981 1.661 - 2TET C36 60 2.569 1.877 1.654 - 2TET C37 61 2.678 1.871 1.740 - 2TET C38 62 2.687 1.965 1.847 - 2TET C39 63 2.600 2.070 1.852 - 2TET C40 64 2.494 2.080 1.759 - 2TET C41 65 2.626 2.169 1.964 - 2TET N2 66 2.494 2.221 2.016 - 2TET C42 67 2.686 2.298 1.908 - 2TET C43 68 2.205 1.958 1.820 - 2TET C44 69 2.140 1.970 1.941 - 2TET H20 70 1.942 2.229 1.876 - 2TET H21 71 2.074 2.232 1.660 - 2TET H22 72 2.506 1.927 1.405 - 2TET H23 73 2.484 1.975 1.040 - 2TET H24 74 2.554 1.906 1.188 - 2TET H25 75 2.508 2.075 1.181 - 2TET H26 76 2.115 2.010 1.266 - 2TET H27 77 2.043 2.055 1.496 - 2TET H28 78 2.558 1.801 1.578 - 2TET H29 79 2.747 1.788 1.732 - 2TET H30 80 2.772 1.971 1.912 - 2TET H31 81 2.423 2.162 1.768 - 2TET H32 82 2.682 2.128 2.047 - 2TET H33 83 2.412 2.221 1.955 - 2TET H34 84 2.616 2.342 1.837 - 2TET H35 85 2.775 2.271 1.851 - 2TET H36 86 2.719 2.371 1.984 - 2TET H37 87 2.269 1.872 1.804 - 2TET H38 88 2.165 1.897 2.016 - 3TET C45 89 2.479 2.276 2.142 - 3TET O5 90 2.571 2.277 2.220 - 3TET C46 91 2.350 2.333 2.184 - 3TET C47 92 2.236 2.313 2.101 - 3TET C48 93 2.114 2.383 2.130 - 3TET C49 94 2.103 2.462 2.245 - 3TET C50 95 1.981 2.536 2.263 - 3TET C51 96 1.915 2.549 2.388 - 3TET C52 97 1.804 2.627 2.398 - 3TET C53 98 1.749 2.693 2.293 - 3TET O6 99 1.634 2.766 2.296 - 3TET C54 100 1.545 2.753 2.403 - 3TET C55 101 1.810 2.692 2.166 - 3TET C56 102 1.928 2.611 2.153 - 3TET C57 103 1.957 2.476 2.509 - 3TET C58 104 1.968 2.547 2.629 - 3TET C59 105 2.000 2.481 2.744 - 3TET C60 106 2.015 2.344 2.745 - 3TET C61 107 2.010 2.268 2.627 - 3TET C62 108 1.979 2.334 2.508 - 3TET C63 109 2.022 2.116 2.622 - 3TET N3 110 2.124 2.068 2.534 - 3TET C64 111 1.888 2.052 2.568 - 3TET C65 112 2.219 2.477 2.330 - 3TET C66 113 2.336 2.407 2.304 - 3TET H39 114 2.243 2.254 2.009 - 3TET H40 115 2.028 2.371 2.064 - 3TET H41 116 1.752 2.631 2.494 - 3TET H42 117 1.441 2.779 2.379 - 3TET H43 118 1.572 2.819 2.487 - 3TET H44 119 1.543 2.651 2.439 - 3TET H45 120 1.765 2.739 2.080 - 3TET H46 121 1.975 2.604 2.055 - 3TET H47 122 1.938 2.652 2.630 - 3TET H48 123 1.999 2.537 2.837 - 3TET H49 124 2.046 2.294 2.836 - 3TET H50 125 1.970 2.274 2.417 - 3TET H51 126 2.030 2.074 2.724 - 3TET H52 127 2.122 2.106 2.439 - 3TET H53 128 1.899 1.943 2.570 - 3TET H54 129 1.867 2.096 2.471 - 3TET H55 130 1.800 2.069 2.632 - 3TET H56 131 2.211 2.537 2.420 - 3TET H57 132 2.423 2.419 2.370 - 4TET C67 133 2.210 1.969 2.556 - 4TET O7 134 2.216 1.920 2.667 - 4TET C68 135 2.314 1.936 2.452 - 4TET C69 136 2.301 1.984 2.320 - 4TET C70 137 2.377 1.928 2.215 - 4TET C71 138 2.474 1.834 2.249 - 4TET C72 139 2.553 1.767 2.143 - 4TET C73 140 2.695 1.745 2.153 - 4TET C74 141 2.760 1.674 2.055 - 4TET C75 142 2.685 1.625 1.948 - 4TET O8 143 2.765 1.558 1.860 - 4TET C76 144 2.703 1.513 1.736 - 4TET C77 145 2.544 1.647 1.936 - 4TET C78 146 2.476 1.720 2.033 - 4TET C79 147 2.785 1.808 2.254 - 4TET C80 148 2.871 1.720 2.329 - 4TET C81 149 2.961 1.768 2.425 - 4TET C82 150 2.959 1.906 2.444 - 4TET C83 151 2.872 1.992 2.386 - 4TET C84 152 2.784 1.939 2.286 - 4TET C85 153 2.871 2.137 2.417 - 4TET N4 154 2.739 2.177 2.457 - 4TET C86 155 2.905 2.218 2.294 - 4TET C87 156 2.496 1.791 2.383 - 4TET C88 157 2.407 1.834 2.476 - 4TET H58 158 2.229 2.062 2.300 - 4TET H59 159 2.369 1.959 2.111 - 4TET H60 160 2.867 1.658 2.057 - 4TET H61 161 2.789 1.496 1.670 - 4TET H62 162 2.643 1.591 1.688 - 4TET H63 163 2.648 1.420 1.741 - 4TET H64 164 2.487 1.603 1.856 - 4TET H65 165 2.370 1.738 2.022 - 4TET H66 166 2.871 1.614 2.307 - 4TET H67 167 3.044 1.710 2.467 - 4TET H68 168 3.030 1.950 2.514 - 4TET H69 169 2.720 2.007 2.233 - 4TET H70 170 2.947 2.158 2.493 - 4TET H71 171 2.671 2.173 2.381 - 4TET H72 172 2.854 2.185 2.202 - 4TET H73 173 3.012 2.205 2.280 - 4TET H74 174 2.879 2.324 2.299 - 4TET H75 175 2.570 1.717 2.410 - 4TET H76 176 2.414 1.802 2.579 - 5CAP C89 177 1.392 2.920 1.514 - 5CAP O9 178 1.336 2.806 1.592 - 5CAP H77 179 1.340 2.945 1.421 - 5CAP H78 180 1.498 2.907 1.489 - 5CAP H79 181 1.378 3.013 1.570 - 6CAP C90 182 2.594 2.353 2.820 - 6CAP C91 183 2.516 2.245 2.748 - 6CAP C92 184 2.378 2.312 2.723 - 6CAP C93 185 2.500 2.123 2.833 - 6CAP O10 186 2.559 2.211 2.609 - 6CAP C94 187 2.690 2.170 2.586 - 6CAP O11 188 2.767 2.130 2.673 - 6CAP H80 189 2.596 2.439 2.752 - 6CAP H81 190 2.694 2.314 2.845 - 6CAP H82 191 2.542 2.375 2.913 - 6CAP H83 192 2.321 2.343 2.810 - 6CAP H84 193 2.313 2.245 2.665 - 6CAP H85 194 2.400 2.402 2.663 - 6CAP H86 195 2.426 2.150 2.909 - 6CAP H87 196 2.460 2.042 2.771 - 6CAP H88 197 2.588 2.090 2.889 - 4.31584 4.31584 4.31584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 131200.0 - 197 - 1TET C1 1 1.501 2.592 1.473 - 1TET O1 2 1.620 2.606 1.468 - 1TET C2 3 1.439 2.495 1.568 - 1TET C3 4 1.510 2.408 1.647 - 1TET C4 5 1.447 2.322 1.746 - 1TET C5 6 1.305 2.331 1.760 - 1TET C6 7 1.227 2.249 1.857 - 1TET C7 8 1.273 2.213 1.987 - 1TET C8 9 1.193 2.138 2.071 - 1TET C9 10 1.066 2.088 2.028 - 1TET O2 11 0.977 2.019 2.101 - 1TET C10 12 1.024 1.959 2.218 - 1TET C11 13 1.028 2.107 1.897 - 1TET C12 14 1.100 2.197 1.817 - 1TET C13 15 1.397 2.261 2.037 - 1TET C14 16 1.432 2.402 2.044 - 1TET C15 17 1.556 2.441 2.105 - 1TET C16 18 1.641 2.344 2.153 - 1TET C17 19 1.616 2.207 2.129 - 1TET C18 20 1.497 2.165 2.073 - 1TET C19 21 1.712 2.109 2.183 - 1TET N1 22 1.811 2.097 2.080 - 1TET C20 23 1.649 1.970 2.217 - 1TET C21 24 1.238 2.430 1.688 - 1TET C22 25 1.301 2.511 1.593 - 1TET H1 26 1.618 2.412 1.637 - 1TET H2 27 1.505 2.248 1.800 - 1TET H3 28 1.228 2.131 2.174 - 1TET H4 29 0.943 1.895 2.257 - 1TET H5 30 1.062 2.025 2.296 - 1TET H6 31 1.105 1.891 2.192 - 1TET H7 32 0.938 2.059 1.858 - 1TET H8 33 1.057 2.218 1.719 - 1TET H9 34 1.364 2.479 2.010 - 1TET H10 35 1.585 2.544 2.118 - 1TET H11 36 1.733 2.374 2.201 - 1TET H12 37 1.465 2.063 2.060 - 1TET H13 38 1.754 2.149 2.277 - 1TET H14 39 1.776 2.110 1.985 - 1TET H15 40 1.556 1.982 2.274 - 1TET H16 41 1.714 1.905 2.275 - 1TET H17 42 1.632 1.917 2.123 - 1TET H18 43 1.130 2.430 1.699 - 1TET H19 44 1.239 2.586 1.545 - 2TET C23 45 1.947 2.082 2.097 - 2TET O3 46 1.990 2.040 2.202 - 2TET C24 47 2.022 2.080 1.976 - 2TET C25 48 2.005 2.184 1.881 - 2TET C26 49 2.073 2.187 1.761 - 2TET C27 50 2.158 2.078 1.727 - 2TET C28 51 2.215 2.072 1.592 - 2TET C29 52 2.352 2.048 1.568 - 2TET C30 53 2.389 2.030 1.432 - 2TET C31 54 2.302 2.031 1.324 - 2TET O4 55 2.355 2.007 1.200 - 2TET C32 56 2.270 2.045 1.093 - 2TET C33 57 2.169 2.055 1.352 - 2TET C34 58 2.123 2.081 1.485 - 2TET C35 59 2.449 2.030 1.673 - 2TET C36 60 2.534 1.914 1.673 - 2TET C37 61 2.623 1.896 1.777 - 2TET C38 62 2.631 1.990 1.879 - 2TET C39 63 2.552 2.105 1.882 - 2TET C40 64 2.459 2.123 1.777 - 2TET C41 65 2.578 2.215 1.981 - 2TET N2 66 2.455 2.257 2.040 - 2TET C42 67 2.649 2.330 1.902 - 2TET C43 68 2.173 1.973 1.818 - 2TET C44 69 2.110 1.976 1.938 - 2TET H20 70 1.935 2.262 1.908 - 2TET H21 71 2.043 2.261 1.688 - 2TET H22 72 2.496 2.015 1.419 - 2TET H23 73 2.319 2.020 0.999 - 2TET H24 74 2.249 2.153 1.097 - 2TET H25 75 2.178 1.986 1.091 - 2TET H26 76 2.092 2.077 1.278 - 2TET H27 77 2.019 2.104 1.500 - 2TET H28 78 2.519 1.839 1.596 - 2TET H29 79 2.689 1.810 1.778 - 2TET H30 80 2.703 1.962 1.955 - 2TET H31 81 2.396 2.211 1.786 - 2TET H32 82 2.649 2.176 2.056 - 2TET H33 83 2.372 2.276 1.984 - 2TET H34 84 2.748 2.290 1.878 - 2TET H35 85 2.662 2.411 1.976 - 2TET H36 86 2.596 2.367 1.814 - 2TET H37 87 2.250 1.899 1.794 - 2TET H38 88 2.113 1.892 2.006 - 3TET C45 89 2.441 2.278 2.172 - 3TET O5 90 2.529 2.273 2.255 - 3TET C46 91 2.306 2.322 2.217 - 3TET C47 92 2.195 2.342 2.134 - 3TET C48 93 2.073 2.380 2.176 - 3TET C49 94 2.056 2.424 2.310 - 3TET C50 95 1.934 2.501 2.350 - 3TET C51 96 1.863 2.496 2.475 - 3TET C52 97 1.756 2.588 2.497 - 3TET C53 98 1.715 2.677 2.411 - 3TET O6 99 1.617 2.767 2.458 - 3TET C54 100 1.617 2.888 2.377 - 3TET C55 101 1.773 2.678 2.282 - 3TET C56 102 1.878 2.592 2.257 - 3TET C57 103 1.908 2.412 2.585 - 3TET C58 104 1.946 2.462 2.712 - 3TET C59 105 2.000 2.378 2.809 - 3TET C60 106 2.020 2.246 2.775 - 3TET C61 107 1.988 2.194 2.649 - 3TET C62 108 1.927 2.279 2.555 - 3TET C63 109 2.008 2.048 2.621 - 3TET N3 110 2.122 2.033 2.527 - 3TET C64 111 1.884 1.981 2.560 - 3TET C65 112 2.170 2.413 2.396 - 3TET C66 113 2.290 2.363 2.351 - 3TET H39 114 2.204 2.327 2.025 - 3TET H40 115 1.992 2.386 2.103 - 3TET H41 116 1.716 2.585 2.598 - 3TET H42 117 1.567 2.871 2.281 - 3TET H43 118 1.719 2.916 2.354 - 3TET H44 119 1.574 2.970 2.436 - 3TET H45 120 1.742 2.744 2.202 - 3TET H46 121 1.927 2.601 2.160 - 3TET H47 122 1.935 2.568 2.738 - 3TET H48 123 2.036 2.413 2.906 - 3TET H49 124 2.073 2.183 2.846 - 3TET H50 125 1.901 2.238 2.458 - 3TET H51 126 2.039 1.993 2.710 - 3TET H52 127 2.095 2.034 2.429 - 3TET H53 128 1.892 1.872 2.559 - 3TET H54 129 1.870 2.018 2.458 - 3TET H55 130 1.800 2.009 2.623 - 3TET H56 131 2.156 2.437 2.502 - 3TET H57 132 2.367 2.365 2.427 - 4TET C67 133 2.253 1.998 2.564 - 4TET O7 134 2.284 1.993 2.682 - 4TET C68 135 2.344 1.944 2.457 - 4TET C69 136 2.320 1.970 2.320 - 4TET C70 137 2.398 1.908 2.220 - 4TET C71 138 2.498 1.821 2.261 - 4TET C72 139 2.573 1.750 2.159 - 4TET C73 140 2.714 1.745 2.161 - 4TET C74 141 2.779 1.660 2.067 - 4TET C75 142 2.707 1.591 1.963 - 4TET O8 143 2.782 1.519 1.876 - 4TET C76 144 2.711 1.440 1.775 - 4TET C77 145 2.569 1.597 1.959 - 4TET C78 146 2.507 1.677 2.056 - 4TET C79 147 2.804 1.825 2.251 - 4TET C80 148 2.922 1.771 2.308 - 4TET C81 149 3.005 1.835 2.395 - 4TET C82 150 2.972 1.960 2.431 - 4TET C83 151 2.863 2.030 2.373 - 4TET C84 152 2.783 1.959 2.279 - 4TET C85 153 2.838 2.177 2.416 - 4TET N4 154 2.697 2.193 2.462 - 4TET C86 155 2.867 2.263 2.292 - 4TET C87 156 2.525 1.795 2.391 - 4TET C88 157 2.445 1.846 2.493 - 4TET H58 158 2.239 2.034 2.287 - 4TET H59 159 2.369 1.934 2.119 - 4TET H60 160 2.887 1.644 2.071 - 4TET H61 161 2.780 1.388 1.708 - 4TET H62 162 2.663 1.517 1.712 - 4TET H63 163 2.643 1.364 1.817 - 4TET H64 164 2.505 1.535 1.896 - 4TET H65 165 2.398 1.683 2.050 - 4TET H66 166 2.949 1.668 2.287 - 4TET H67 167 3.086 1.783 2.445 - 4TET H68 168 3.036 2.019 2.495 - 4TET H69 169 2.699 2.003 2.228 - 4TET H70 170 2.909 2.212 2.491 - 4TET H71 171 2.619 2.193 2.397 - 4TET H72 172 2.955 2.232 2.235 - 4TET H73 173 2.895 2.360 2.333 - 4TET H74 174 2.783 2.273 2.224 - 4TET H75 175 2.597 1.721 2.423 - 4TET H76 176 2.465 1.823 2.597 - 5CAP C89 177 1.476 2.754 1.298 - 5CAP O9 178 1.411 2.663 1.394 - 5CAP H77 179 1.400 2.785 1.226 - 5CAP H78 180 1.547 2.701 1.235 - 5CAP H79 181 1.519 2.837 1.354 - 6CAP C90 182 2.583 2.419 2.801 - 6CAP C91 183 2.503 2.295 2.751 - 6CAP C92 184 2.353 2.337 2.734 - 6CAP C93 185 2.513 2.182 2.856 - 6CAP O10 186 2.545 2.247 2.623 - 6CAP C94 187 2.670 2.210 2.596 - 6CAP O11 188 2.761 2.194 2.682 - 6CAP H80 189 2.690 2.402 2.815 - 6CAP H81 190 2.536 2.451 2.895 - 6CAP H82 191 2.584 2.498 2.726 - 6CAP H83 192 2.302 2.343 2.830 - 6CAP H84 193 2.312 2.254 2.675 - 6CAP H85 194 2.350 2.427 2.672 - 6CAP H86 195 2.461 2.098 2.810 - 6CAP H87 196 2.616 2.157 2.880 - 6CAP H88 197 2.457 2.221 2.942 - 4.32919 4.32919 4.32919 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132800.0 - 197 - 1TET C1 1 1.544 2.569 1.490 - 1TET O1 2 1.474 2.637 1.417 - 1TET C2 3 1.469 2.494 1.597 - 1TET C3 4 1.518 2.380 1.658 - 1TET C4 5 1.444 2.304 1.746 - 1TET C5 6 1.313 2.345 1.780 - 1TET C6 7 1.229 2.266 1.871 - 1TET C7 8 1.265 2.239 2.006 - 1TET C8 9 1.184 2.157 2.085 - 1TET C9 10 1.059 2.108 2.037 - 1TET O2 11 0.985 2.034 2.126 - 1TET C10 12 0.911 1.919 2.082 - 1TET C11 13 1.029 2.135 1.905 - 1TET C12 14 1.107 2.217 1.823 - 1TET C13 15 1.388 2.289 2.073 - 1TET C14 16 1.424 2.425 2.053 - 1TET C15 17 1.549 2.458 2.102 - 1TET C16 18 1.638 2.365 2.165 - 1TET C17 19 1.598 2.233 2.188 - 1TET C18 20 1.470 2.194 2.148 - 1TET C19 21 1.703 2.137 2.240 - 1TET N1 22 1.806 2.128 2.132 - 1TET C20 23 1.654 1.998 2.282 - 1TET C21 24 1.254 2.464 1.719 - 1TET C22 25 1.337 2.533 1.629 - 1TET H1 26 1.616 2.341 1.631 - 1TET H2 27 1.475 2.209 1.788 - 1TET H3 28 1.215 2.126 2.185 - 1TET H4 29 0.870 1.851 2.157 - 1TET H5 30 0.976 1.857 2.019 - 1TET H6 31 0.826 1.962 2.027 - 1TET H7 32 0.939 2.096 1.860 - 1TET H8 33 1.086 2.239 1.719 - 1TET H9 34 1.359 2.497 2.005 - 1TET H10 35 1.584 2.561 2.099 - 1TET H11 36 1.735 2.400 2.200 - 1TET H12 37 1.441 2.090 2.151 - 1TET H13 38 1.746 2.195 2.323 - 1TET H14 39 1.775 2.142 2.037 - 1TET H15 40 1.578 2.013 2.359 - 1TET H16 41 1.737 1.936 2.315 - 1TET H17 42 1.600 1.958 2.195 - 1TET H18 43 1.159 2.503 1.752 - 1TET H19 44 1.293 2.625 1.589 - 2TET C23 45 1.938 2.093 2.132 - 2TET O3 46 1.988 2.066 2.240 - 2TET C24 47 2.020 2.093 2.012 - 2TET C25 48 1.988 2.178 1.904 - 2TET C26 49 2.046 2.165 1.778 - 2TET C27 50 2.140 2.062 1.752 - 2TET C28 51 2.193 2.038 1.615 - 2TET C29 52 2.328 2.019 1.575 - 2TET C30 53 2.355 2.010 1.437 - 2TET C31 54 2.260 2.012 1.338 - 2TET O4 55 2.303 1.982 1.210 - 2TET C32 56 2.231 2.039 1.098 - 2TET C33 57 2.123 2.028 1.376 - 2TET C34 58 2.096 2.042 1.510 - 2TET C35 59 2.433 2.007 1.672 - 2TET C36 60 2.528 1.907 1.665 - 2TET C37 61 2.641 1.909 1.745 - 2TET C38 62 2.659 2.009 1.842 - 2TET C39 63 2.554 2.104 1.868 - 2TET C40 64 2.446 2.105 1.776 - 2TET C41 65 2.577 2.205 1.980 - 2TET N2 66 2.452 2.239 2.045 - 2TET C42 67 2.645 2.332 1.942 - 2TET C43 68 2.175 1.979 1.861 - 2TET C44 69 2.111 1.991 1.987 - 2TET H20 70 1.918 2.260 1.910 - 2TET H21 71 2.021 2.236 1.700 - 2TET H22 72 2.459 2.007 1.407 - 2TET H23 73 2.244 2.147 1.113 - 2TET H24 74 2.125 2.010 1.096 - 2TET H25 75 2.283 2.025 1.002 - 2TET H26 76 2.043 2.027 1.304 - 2TET H27 77 1.994 2.068 1.531 - 2TET H28 78 2.529 1.827 1.592 - 2TET H29 79 2.714 1.830 1.735 - 2TET H30 80 2.752 2.014 1.896 - 2TET H31 81 2.373 2.186 1.777 - 2TET H32 82 2.638 2.156 2.056 - 2TET H33 83 2.381 2.284 1.987 - 2TET H34 84 2.653 2.402 2.026 - 2TET H35 85 2.590 2.383 1.862 - 2TET H36 86 2.746 2.302 1.916 - 2TET H37 87 2.248 1.900 1.851 - 2TET H38 88 2.148 1.925 2.065 - 3TET C45 89 2.435 2.274 2.178 - 3TET O5 90 2.528 2.253 2.250 - 3TET C46 91 2.305 2.334 2.219 - 3TET C47 92 2.201 2.352 2.123 - 3TET C48 93 2.091 2.425 2.161 - 3TET C49 94 2.071 2.474 2.287 - 3TET C50 95 1.947 2.556 2.327 - 3TET C51 96 1.878 2.537 2.450 - 3TET C52 97 1.783 2.630 2.484 - 3TET C53 98 1.734 2.727 2.392 - 3TET O6 99 1.637 2.818 2.423 - 3TET C54 100 1.531 2.769 2.504 - 3TET C55 101 1.796 2.737 2.264 - 3TET C56 102 1.903 2.653 2.234 - 3TET C57 103 1.923 2.446 2.557 - 3TET C58 104 1.933 2.487 2.691 - 3TET C59 105 1.956 2.392 2.789 - 3TET C60 106 1.982 2.264 2.755 - 3TET C61 107 1.977 2.219 2.628 - 3TET C62 108 1.944 2.311 2.527 - 3TET C63 109 2.001 2.072 2.602 - 3TET N3 110 2.112 2.058 2.509 - 3TET C64 111 1.875 2.009 2.539 - 3TET C65 112 2.167 2.451 2.380 - 3TET C66 113 2.286 2.381 2.348 - 3TET H39 114 2.207 2.314 2.022 - 3TET H40 115 2.024 2.436 2.077 - 3TET H41 116 1.733 2.618 2.580 - 3TET H42 117 1.565 2.764 2.608 - 3TET H43 118 1.506 2.664 2.480 - 3TET H44 119 1.441 2.830 2.493 - 3TET H45 120 1.758 2.804 2.189 - 3TET H46 121 1.961 2.665 2.143 - 3TET H47 122 1.919 2.589 2.722 - 3TET H48 123 1.950 2.417 2.895 - 3TET H49 124 1.993 2.188 2.831 - 3TET H50 125 1.947 2.267 2.428 - 3TET H51 126 2.022 2.023 2.698 - 3TET H52 127 2.102 2.094 2.414 - 3TET H53 128 1.791 2.016 2.608 - 3TET H54 129 1.899 1.905 2.516 - 3TET H55 130 1.854 2.058 2.444 - 3TET H56 131 2.155 2.495 2.478 - 3TET H57 132 2.365 2.363 2.419 - 4TET C67 133 2.226 1.987 2.541 - 4TET O7 134 2.255 1.962 2.656 - 4TET C68 135 2.317 1.952 2.432 - 4TET C69 136 2.299 1.990 2.296 - 4TET C70 137 2.388 1.932 2.193 - 4TET C71 138 2.490 1.838 2.229 - 4TET C72 139 2.568 1.766 2.129 - 4TET C73 140 2.712 1.759 2.131 - 4TET C74 141 2.783 1.693 2.030 - 4TET C75 142 2.717 1.635 1.921 - 4TET O8 143 2.800 1.589 1.822 - 4TET C76 144 2.742 1.508 1.714 - 4TET C77 145 2.583 1.640 1.920 - 4TET C78 146 2.505 1.707 2.018 - 4TET C79 147 2.811 1.823 2.230 - 4TET C80 148 2.921 1.749 2.281 - 4TET C81 149 3.012 1.815 2.367 - 4TET C82 150 2.991 1.940 2.413 - 4TET C83 151 2.880 2.017 2.363 - 4TET C84 152 2.788 1.955 2.273 - 4TET C85 153 2.866 2.159 2.414 - 4TET N4 154 2.726 2.166 2.461 - 4TET C86 155 2.888 2.260 2.305 - 4TET C87 156 2.505 1.807 2.366 - 4TET C88 157 2.425 1.864 2.462 - 4TET H58 158 2.215 2.053 2.268 - 4TET H59 159 2.388 1.958 2.088 - 4TET H60 160 2.891 1.682 2.030 - 4TET H61 161 2.822 1.485 1.643 - 4TET H62 162 2.661 1.564 1.665 - 4TET H63 163 2.700 1.413 1.751 - 4TET H64 164 2.522 1.589 1.845 - 4TET H65 165 2.397 1.716 2.014 - 4TET H66 166 2.940 1.647 2.252 - 4TET H67 167 3.101 1.764 2.403 - 4TET H68 168 3.063 1.983 2.482 - 4TET H69 169 2.699 2.007 2.238 - 4TET H70 170 2.938 2.173 2.496 - 4TET H71 171 2.662 2.180 2.382 - 4TET H72 172 2.808 2.245 2.231 - 4TET H73 173 2.984 2.243 2.256 - 4TET H74 174 2.884 2.362 2.344 - 4TET H75 175 2.578 1.731 2.393 - 4TET H76 176 2.436 1.842 2.567 - 5CAP C89 177 1.744 2.613 1.364 - 5CAP O9 178 1.681 2.558 1.478 - 5CAP H77 179 1.792 2.701 1.405 - 5CAP H78 180 1.676 2.628 1.279 - 5CAP H79 181 1.823 2.548 1.326 - 6CAP C90 182 2.575 2.376 2.804 - 6CAP C91 183 2.504 2.250 2.744 - 6CAP C92 184 2.349 2.288 2.727 - 6CAP C93 185 2.511 2.129 2.838 - 6CAP O10 186 2.555 2.204 2.613 - 6CAP C94 187 2.684 2.183 2.592 - 6CAP O11 188 2.775 2.185 2.681 - 6CAP H80 189 2.574 2.460 2.735 - 6CAP H81 190 2.678 2.353 2.831 - 6CAP H82 191 2.520 2.405 2.893 - 6CAP H83 192 2.346 2.389 2.685 - 6CAP H84 193 2.299 2.294 2.823 - 6CAP H85 194 2.295 2.206 2.680 - 6CAP H86 195 2.611 2.097 2.868 - 6CAP H87 196 2.455 2.156 2.929 - 6CAP H88 197 2.457 2.050 2.786 - 4.33089 4.33089 4.33089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 135000.0 - 197 - 1TET C1 1 1.935 2.411 1.756 - 1TET O1 2 2.015 2.447 1.842 - 1TET C2 3 1.792 2.402 1.795 - 1TET C3 4 1.698 2.339 1.708 - 1TET C4 5 1.562 2.331 1.741 - 1TET C5 6 1.514 2.390 1.860 - 1TET C6 7 1.371 2.385 1.886 - 1TET C7 8 1.320 2.332 2.007 - 1TET C8 9 1.174 2.336 2.022 - 1TET C9 10 1.087 2.373 1.919 - 1TET O2 11 0.949 2.370 1.928 - 1TET C10 12 0.896 2.359 2.063 - 1TET C11 13 1.144 2.428 1.804 - 1TET C12 14 1.282 2.424 1.784 - 1TET C13 15 1.402 2.293 2.126 - 1TET C14 16 1.365 2.351 2.249 - 1TET C15 17 1.437 2.329 2.367 - 1TET C16 18 1.542 2.239 2.364 - 1TET C17 19 1.578 2.169 2.249 - 1TET C18 20 1.504 2.193 2.126 - 1TET C19 21 1.686 2.058 2.257 - 1TET N1 22 1.757 2.038 2.130 - 1TET C20 23 1.618 1.921 2.294 - 1TET C21 24 1.608 2.457 1.942 - 1TET C22 25 1.746 2.455 1.912 - 1TET H1 26 1.733 2.292 1.617 - 1TET H2 27 1.496 2.278 1.672 - 1TET H3 28 1.130 2.307 2.117 - 1TET H4 29 0.942 2.430 2.133 - 1TET H5 30 0.905 2.257 2.099 - 1TET H6 31 0.792 2.393 2.054 - 1TET H7 32 1.082 2.468 1.724 - 1TET H8 33 1.318 2.470 1.694 - 1TET H9 34 1.287 2.426 2.256 - 1TET H10 35 1.414 2.377 2.461 - 1TET H11 36 1.594 2.218 2.457 - 1TET H12 37 1.528 2.140 2.035 - 1TET H13 38 1.757 2.084 2.336 - 1TET H14 39 1.709 2.054 2.041 - 1TET H15 40 1.561 1.936 2.386 - 1TET H16 41 1.695 1.847 2.311 - 1TET H17 42 1.559 1.876 2.214 - 1TET H18 43 1.576 2.507 2.033 - 1TET H19 44 1.817 2.506 1.977 - 2TET C23 45 1.888 2.001 2.119 - 2TET O3 46 1.949 1.969 2.222 - 2TET C24 47 1.950 2.003 1.988 - 2TET C25 48 1.899 2.067 1.875 - 2TET C26 49 1.959 2.062 1.745 - 2TET C27 50 2.081 2.003 1.726 - 2TET C28 51 2.144 1.994 1.588 - 2TET C29 52 2.285 1.987 1.566 - 2TET C30 53 2.338 1.963 1.434 - 2TET C31 54 2.248 1.941 1.329 - 2TET O4 55 2.284 1.924 1.197 - 2TET C32 56 2.413 1.868 1.176 - 2TET C33 57 2.111 1.941 1.354 - 2TET C34 58 2.061 1.975 1.478 - 2TET C35 59 2.380 2.018 1.671 - 2TET C36 60 2.495 1.941 1.693 - 2TET C37 61 2.598 1.981 1.780 - 2TET C38 62 2.582 2.101 1.844 - 2TET C39 63 2.477 2.188 1.827 - 2TET C40 64 2.366 2.141 1.741 - 2TET C41 65 2.469 2.318 1.897 - 2TET N2 66 2.345 2.316 1.969 - 2TET C42 67 2.469 2.438 1.796 - 2TET C43 68 2.141 1.947 1.843 - 2TET C44 69 2.082 1.949 1.966 - 2TET H20 70 1.810 2.126 1.893 - 2TET H21 71 1.914 2.120 1.665 - 2TET H22 72 2.444 1.963 1.409 - 2TET H23 73 2.422 1.823 1.076 - 2TET H24 74 2.441 1.784 1.240 - 2TET H25 75 2.492 1.943 1.182 - 2TET H26 76 2.037 1.912 1.280 - 2TET H27 77 1.953 1.973 1.482 - 2TET H28 78 2.518 1.847 1.644 - 2TET H29 79 2.687 1.922 1.799 - 2TET H30 80 2.660 2.137 1.912 - 2TET H31 81 2.279 2.203 1.722 - 2TET H32 82 2.559 2.334 1.957 - 2TET H33 83 2.267 2.357 1.917 - 2TET H34 84 2.461 2.531 1.854 - 2TET H35 85 2.382 2.437 1.728 - 2TET H36 86 2.554 2.440 1.728 - 2TET H37 87 2.238 1.899 1.836 - 2TET H38 88 2.137 1.903 2.047 - 3TET C45 89 2.334 2.302 2.107 - 3TET O5 90 2.435 2.268 2.167 - 3TET C46 91 2.206 2.317 2.178 - 3TET C47 92 2.080 2.305 2.115 - 3TET C48 93 1.963 2.347 2.181 - 3TET C49 94 1.966 2.390 2.311 - 3TET C50 95 1.841 2.444 2.370 - 3TET C51 96 1.792 2.425 2.507 - 3TET C52 97 1.681 2.495 2.547 - 3TET C53 98 1.620 2.592 2.471 - 3TET O6 99 1.512 2.657 2.520 - 3TET C54 100 1.499 2.799 2.498 - 3TET C55 101 1.678 2.621 2.343 - 3TET C56 102 1.787 2.550 2.289 - 3TET C57 103 1.862 2.330 2.596 - 3TET C58 104 1.882 2.369 2.728 - 3TET C59 105 1.941 2.287 2.817 - 3TET C60 106 1.980 2.156 2.784 - 3TET C61 107 1.963 2.113 2.654 - 3TET C62 108 1.905 2.201 2.560 - 3TET C63 109 2.002 1.975 2.613 - 3TET N3 110 2.102 1.983 2.505 - 3TET C64 111 1.886 1.886 2.571 - 3TET C65 112 2.088 2.401 2.371 - 3TET C66 113 2.207 2.368 2.308 - 3TET H39 114 2.082 2.262 2.015 - 3TET H40 115 1.865 2.347 2.132 - 3TET H41 116 1.637 2.484 2.646 - 3TET H42 117 1.584 2.857 2.536 - 3TET H43 118 1.408 2.831 2.549 - 3TET H44 119 1.487 2.817 2.391 - 3TET H45 120 1.638 2.681 2.262 - 3TET H46 121 1.826 2.571 2.190 - 3TET H47 122 1.852 2.467 2.763 - 3TET H48 123 1.963 2.320 2.918 - 3TET H49 124 2.026 2.095 2.861 - 3TET H50 125 1.898 2.163 2.459 - 3TET H51 126 2.038 1.923 2.703 - 3TET H52 127 2.068 1.977 2.408 - 3TET H53 128 1.861 1.903 2.466 - 3TET H54 129 1.796 1.912 2.628 - 3TET H55 130 1.904 1.780 2.588 - 3TET H56 131 2.094 2.432 2.475 - 3TET H57 132 2.292 2.380 2.375 - 4TET C67 133 2.242 1.951 2.522 - 4TET O7 134 2.283 1.931 2.632 - 4TET C68 135 2.329 1.920 2.410 - 4TET C69 136 2.307 1.968 2.277 - 4TET C70 137 2.390 1.932 2.169 - 4TET C71 138 2.500 1.848 2.192 - 4TET C72 139 2.581 1.792 2.086 - 4TET C73 140 2.720 1.805 2.081 - 4TET C74 141 2.785 1.741 1.976 - 4TET C75 142 2.719 1.659 1.883 - 4TET O8 143 2.800 1.614 1.781 - 4TET C76 144 2.749 1.532 1.673 - 4TET C77 145 2.575 1.656 1.886 - 4TET C78 146 2.508 1.716 1.989 - 4TET C79 147 2.794 1.900 2.170 - 4TET C80 148 2.909 1.849 2.235 - 4TET C81 149 2.982 1.929 2.319 - 4TET C82 150 2.944 2.060 2.345 - 4TET C83 151 2.837 2.115 2.275 - 4TET C84 152 2.760 2.039 2.189 - 4TET C85 153 2.808 2.262 2.298 - 4TET N4 154 2.672 2.281 2.356 - 4TET C86 155 2.813 2.332 2.165 - 4TET C87 156 2.526 1.798 2.323 - 4TET C88 157 2.435 1.832 2.426 - 4TET H58 158 2.234 2.046 2.261 - 4TET H59 159 2.365 1.978 2.074 - 4TET H60 160 2.893 1.757 1.977 - 4TET H61 161 2.822 1.469 1.622 - 4TET H62 162 2.693 1.590 1.600 - 4TET H63 163 2.682 1.454 1.712 - 4TET H64 164 2.523 1.591 1.817 - 4TET H65 165 2.402 1.703 2.005 - 4TET H66 166 2.939 1.746 2.220 - 4TET H67 167 3.068 1.887 2.373 - 4TET H68 168 3.000 2.118 2.418 - 4TET H69 169 2.673 2.084 2.143 - 4TET H70 170 2.881 2.302 2.368 - 4TET H71 171 2.593 2.280 2.290 - 4TET H72 172 2.907 2.313 2.111 - 4TET H73 173 2.805 2.441 2.176 - 4TET H74 174 2.729 2.295 2.106 - 4TET H75 175 2.610 1.734 2.341 - 4TET H76 176 2.457 1.785 2.521 - 5CAP C89 177 2.093 2.423 1.584 - 5CAP O9 178 1.966 2.385 1.625 - 5CAP H77 179 2.081 2.459 1.481 - 5CAP H78 180 2.153 2.331 1.583 - 5CAP H79 181 2.141 2.504 1.639 - 6CAP C90 182 2.548 2.461 2.725 - 6CAP C91 183 2.488 2.328 2.669 - 6CAP C92 184 2.340 2.337 2.668 - 6CAP C93 185 2.537 2.208 2.747 - 6CAP O10 186 2.518 2.309 2.529 - 6CAP C94 187 2.646 2.306 2.489 - 6CAP O11 188 2.743 2.321 2.556 - 6CAP H80 189 2.657 2.468 2.717 - 6CAP H81 190 2.526 2.466 2.831 - 6CAP H82 191 2.511 2.547 2.667 - 6CAP H83 192 2.309 2.350 2.771 - 6CAP H84 193 2.289 2.248 2.631 - 6CAP H85 194 2.303 2.419 2.605 - 6CAP H86 195 2.476 2.190 2.835 - 6CAP H87 196 2.523 2.123 2.678 - 6CAP H88 197 2.642 2.213 2.779 - 4.31899 4.31899 4.31899 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140200.0 - 197 - 1TET C1 1 1.959 2.362 1.700 - 1TET O1 2 2.040 2.375 1.787 - 1TET C2 3 1.816 2.355 1.741 - 1TET C3 4 1.721 2.293 1.657 - 1TET C4 5 1.587 2.293 1.697 - 1TET C5 6 1.545 2.358 1.813 - 1TET C6 7 1.401 2.368 1.846 - 1TET C7 8 1.346 2.340 1.979 - 1TET C8 9 1.205 2.348 1.995 - 1TET C9 10 1.120 2.365 1.880 - 1TET O2 11 0.986 2.357 1.890 - 1TET C10 12 0.926 2.312 2.014 - 1TET C11 13 1.176 2.399 1.758 - 1TET C12 14 1.316 2.398 1.744 - 1TET C13 15 1.428 2.313 2.102 - 1TET C14 16 1.416 2.397 2.214 - 1TET C15 17 1.500 2.385 2.327 - 1TET C16 18 1.585 2.275 2.330 - 1TET C17 19 1.588 2.181 2.228 - 1TET C18 20 1.518 2.205 2.113 - 1TET C19 21 1.685 2.066 2.237 - 1TET N1 22 1.765 2.062 2.111 - 1TET C20 23 1.607 1.937 2.252 - 1TET C21 24 1.645 2.413 1.904 - 1TET C22 25 1.778 2.403 1.868 - 1TET H1 26 1.759 2.253 1.563 - 1TET H2 27 1.517 2.254 1.624 - 1TET H3 28 1.166 2.332 2.094 - 1TET H4 29 0.941 2.389 2.091 - 1TET H5 30 0.962 2.216 2.052 - 1TET H6 31 0.820 2.303 1.991 - 1TET H7 32 1.114 2.428 1.674 - 1TET H8 33 1.359 2.420 1.647 - 1TET H9 34 1.361 2.491 2.202 - 1TET H10 35 1.498 2.451 2.414 - 1TET H11 36 1.651 2.260 2.415 - 1TET H12 37 1.528 2.138 2.029 - 1TET H13 38 1.749 2.084 2.324 - 1TET H14 39 1.728 2.115 2.032 - 1TET H15 40 1.519 1.923 2.188 - 1TET H16 41 1.581 1.933 2.358 - 1TET H17 42 1.676 1.852 2.245 - 1TET H18 43 1.622 2.472 1.993 - 1TET H19 44 1.854 2.447 1.931 - 2TET C23 45 1.891 1.999 2.103 - 2TET O3 46 1.945 1.962 2.207 - 2TET C24 47 1.949 1.980 1.973 - 2TET C25 48 1.888 2.033 1.857 - 2TET C26 49 1.946 2.022 1.734 - 2TET C27 50 2.069 1.952 1.717 - 2TET C28 51 2.127 1.951 1.586 - 2TET C29 52 2.264 1.972 1.556 - 2TET C30 53 2.311 1.971 1.420 - 2TET C31 54 2.226 1.939 1.316 - 2TET O4 55 2.291 1.932 1.195 - 2TET C32 56 2.214 1.922 1.072 - 2TET C33 57 2.089 1.904 1.346 - 2TET C34 58 2.038 1.918 1.477 - 2TET C35 59 2.373 2.011 1.653 - 2TET C36 60 2.500 1.938 1.647 - 2TET C37 61 2.601 1.973 1.735 - 2TET C38 62 2.580 2.077 1.826 - 2TET C39 63 2.463 2.159 1.824 - 2TET C40 64 2.356 2.118 1.740 - 2TET C41 65 2.443 2.276 1.912 - 2TET N2 66 2.322 2.259 1.987 - 2TET C42 67 2.422 2.406 1.843 - 2TET C43 68 2.122 1.891 1.830 - 2TET C44 69 2.065 1.913 1.958 - 2TET H20 70 1.793 2.085 1.872 - 2TET H21 71 1.905 2.071 1.646 - 2TET H22 72 2.413 1.998 1.399 - 2TET H23 73 2.162 1.827 1.061 - 2TET H24 74 2.276 1.939 0.983 - 2TET H25 75 2.140 2.003 1.070 - 2TET H26 76 2.018 1.881 1.266 - 2TET H27 77 1.933 1.896 1.492 - 2TET H28 78 2.522 1.857 1.579 - 2TET H29 79 2.689 1.910 1.738 - 2TET H30 80 2.658 2.110 1.893 - 2TET H31 81 2.265 2.176 1.749 - 2TET H32 82 2.532 2.295 1.974 - 2TET H33 83 2.233 2.282 1.943 - 2TET H34 84 2.431 2.488 1.915 - 2TET H35 85 2.319 2.419 1.810 - 2TET H36 86 2.493 2.423 1.762 - 2TET H37 87 2.210 1.830 1.814 - 2TET H38 88 2.112 1.867 2.044 - 3TET C45 89 2.325 2.258 2.126 - 3TET O5 90 2.428 2.238 2.188 - 3TET C46 91 2.200 2.300 2.195 - 3TET C47 92 2.068 2.296 2.152 - 3TET C48 93 1.954 2.346 2.220 - 3TET C49 94 1.974 2.406 2.346 - 3TET C50 95 1.873 2.477 2.418 - 3TET C51 96 1.844 2.450 2.556 - 3TET C52 97 1.752 2.538 2.616 - 3TET C53 98 1.682 2.642 2.556 - 3TET O6 99 1.599 2.722 2.633 - 3TET C54 100 1.592 2.861 2.593 - 3TET C55 101 1.710 2.661 2.416 - 3TET C56 102 1.808 2.580 2.351 - 3TET C57 103 1.904 2.335 2.639 - 3TET C58 104 1.932 2.348 2.781 - 3TET C59 105 1.969 2.233 2.855 - 3TET C60 106 1.994 2.116 2.786 - 3TET C61 107 1.969 2.101 2.656 - 3TET C62 108 1.918 2.207 2.580 - 3TET C63 109 1.981 1.966 2.601 - 3TET N3 110 2.089 1.968 2.497 - 3TET C64 111 1.851 1.903 2.548 - 3TET C65 112 2.106 2.410 2.396 - 3TET C66 113 2.214 2.363 2.322 - 3TET H39 114 2.053 2.238 2.061 - 3TET H40 115 1.858 2.325 2.176 - 3TET H41 116 1.728 2.520 2.721 - 3TET H42 117 1.570 2.924 2.680 - 3TET H43 118 1.522 2.876 2.511 - 3TET H44 119 1.692 2.889 2.558 - 3TET H45 120 1.652 2.735 2.361 - 3TET H46 121 1.848 2.609 2.253 - 3TET H47 122 1.922 2.445 2.830 - 3TET H48 123 1.990 2.242 2.960 - 3TET H49 124 2.036 2.036 2.846 - 3TET H50 125 1.889 2.192 2.477 - 3TET H51 126 2.007 1.895 2.682 - 3TET H52 127 2.057 2.002 2.407 - 3TET H53 128 1.834 1.955 2.453 - 3TET H54 129 1.758 1.916 2.604 - 3TET H55 130 1.864 1.796 2.536 - 3TET H56 131 2.125 2.458 2.491 - 3TET H57 132 2.316 2.361 2.358 - 4TET C67 133 2.217 1.932 2.523 - 4TET O7 134 2.242 1.888 2.632 - 4TET C68 135 2.324 1.919 2.421 - 4TET C69 136 2.294 1.944 2.286 - 4TET C70 137 2.389 1.911 2.192 - 4TET C71 138 2.514 1.861 2.226 - 4TET C72 139 2.606 1.807 2.122 - 4TET C73 140 2.740 1.832 2.113 - 4TET C74 141 2.810 1.767 2.007 - 4TET C75 142 2.752 1.684 1.909 - 4TET O8 143 2.833 1.627 1.815 - 4TET C76 144 2.778 1.602 1.686 - 4TET C77 145 2.619 1.650 1.934 - 4TET C78 146 2.543 1.712 2.032 - 4TET C79 147 2.814 1.937 2.187 - 4TET C80 148 2.944 1.920 2.237 - 4TET C81 149 3.014 2.020 2.299 - 4TET C82 150 2.953 2.142 2.323 - 4TET C83 151 2.821 2.162 2.284 - 4TET C84 152 2.748 2.064 2.210 - 4TET C85 153 2.762 2.295 2.316 - 4TET N4 154 2.634 2.283 2.380 - 4TET C86 155 2.748 2.382 2.185 - 4TET C87 156 2.547 1.856 2.361 - 4TET C88 157 2.456 1.883 2.459 - 4TET H58 158 2.201 1.991 2.259 - 4TET H59 159 2.359 1.932 2.090 - 4TET H60 160 2.917 1.784 2.005 - 4TET H61 161 2.756 1.495 1.690 - 4TET H62 162 2.853 1.629 1.611 - 4TET H63 163 2.687 1.660 1.669 - 4TET H64 164 2.573 1.568 1.877 - 4TET H65 165 2.438 1.691 2.050 - 4TET H66 166 2.990 1.825 2.217 - 4TET H67 167 3.119 2.003 2.323 - 4TET H68 168 3.015 2.211 2.380 - 4TET H69 169 2.652 2.088 2.165 - 4TET H70 170 2.831 2.355 2.377 - 4TET H71 171 2.558 2.229 2.340 - 4TET H72 172 2.846 2.390 2.138 - 4TET H73 173 2.708 2.481 2.208 - 4TET H74 174 2.684 2.336 2.109 - 4TET H75 175 2.646 1.827 2.391 - 4TET H76 176 2.480 1.857 2.562 - 5CAP C89 177 2.121 2.372 1.531 - 5CAP O9 178 1.982 2.357 1.572 - 5CAP H77 179 2.149 2.476 1.551 - 5CAP H78 180 2.132 2.362 1.422 - 5CAP H79 181 2.190 2.311 1.589 - 6CAP C90 182 2.457 2.450 2.756 - 6CAP C91 183 2.444 2.309 2.681 - 6CAP C92 184 2.302 2.253 2.691 - 6CAP C93 185 2.525 2.204 2.754 - 6CAP O10 186 2.479 2.314 2.548 - 6CAP C94 187 2.603 2.338 2.503 - 6CAP O11 188 2.692 2.407 2.553 - 6CAP H80 189 2.423 2.531 2.691 - 6CAP H81 190 2.559 2.475 2.784 - 6CAP H82 191 2.387 2.447 2.839 - 6CAP H83 192 2.260 2.240 2.791 - 6CAP H84 193 2.297 2.160 2.635 - 6CAP H85 194 2.243 2.333 2.645 - 6CAP H86 195 2.511 2.104 2.712 - 6CAP H87 196 2.631 2.221 2.738 - 6CAP H88 197 2.495 2.206 2.859 - 4.32227 4.32227 4.32227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140600.0 - 197 - 1TET C1 1 1.952 2.405 1.725 - 1TET O1 2 2.042 2.400 1.812 - 1TET C2 3 1.809 2.409 1.764 - 1TET C3 4 1.713 2.361 1.672 - 1TET C4 5 1.581 2.349 1.708 - 1TET C5 6 1.535 2.387 1.837 - 1TET C6 7 1.390 2.372 1.872 - 1TET C7 8 1.345 2.342 2.005 - 1TET C8 9 1.206 2.348 2.030 - 1TET C9 10 1.114 2.388 1.937 - 1TET O2 11 0.980 2.372 1.963 - 1TET C10 12 0.891 2.461 1.897 - 1TET C11 13 1.162 2.418 1.811 - 1TET C12 14 1.298 2.405 1.776 - 1TET C13 15 1.433 2.303 2.121 - 1TET C14 16 1.422 2.370 2.248 - 1TET C15 17 1.491 2.328 2.357 - 1TET C16 18 1.580 2.226 2.346 - 1TET C17 19 1.601 2.161 2.226 - 1TET C18 20 1.520 2.197 2.120 - 1TET C19 21 1.708 2.054 2.228 - 1TET N1 22 1.753 2.017 2.098 - 1TET C20 23 1.648 1.938 2.303 - 1TET C21 24 1.630 2.433 1.926 - 1TET C22 25 1.763 2.444 1.890 - 1TET H1 26 1.743 2.334 1.572 - 1TET H2 27 1.512 2.319 1.630 - 1TET H3 28 1.169 2.326 2.130 - 1TET H4 29 0.909 2.565 1.925 - 1TET H5 30 0.788 2.443 1.928 - 1TET H6 31 0.894 2.432 1.792 - 1TET H7 32 1.100 2.458 1.732 - 1TET H8 33 1.324 2.440 1.677 - 1TET H9 34 1.351 2.452 2.247 - 1TET H10 35 1.462 2.368 2.454 - 1TET H11 36 1.644 2.195 2.428 - 1TET H12 37 1.531 2.141 2.028 - 1TET H13 38 1.788 2.085 2.294 - 1TET H14 39 1.716 2.057 2.012 - 1TET H15 40 1.575 1.886 2.241 - 1TET H16 41 1.607 1.957 2.403 - 1TET H17 42 1.724 1.861 2.322 - 1TET H18 43 1.601 2.467 2.026 - 1TET H19 44 1.840 2.480 1.959 - 2TET C23 45 1.890 1.979 2.090 - 2TET O3 46 1.946 1.940 2.189 - 2TET C24 47 1.962 1.976 1.963 - 2TET C25 48 1.910 2.058 1.854 - 2TET C26 49 1.967 2.045 1.730 - 2TET C27 50 2.077 1.961 1.709 - 2TET C28 51 2.137 1.946 1.579 - 2TET C29 52 2.272 1.967 1.544 - 2TET C30 53 2.314 1.949 1.412 - 2TET C31 54 2.231 1.908 1.305 - 2TET O4 55 2.266 1.883 1.174 - 2TET C32 56 2.388 1.938 1.120 - 2TET C33 57 2.097 1.886 1.343 - 2TET C34 58 2.044 1.912 1.476 - 2TET C35 59 2.377 2.013 1.634 - 2TET C36 60 2.501 1.949 1.640 - 2TET C37 61 2.599 1.980 1.737 - 2TET C38 62 2.573 2.091 1.825 - 2TET C39 63 2.449 2.158 1.820 - 2TET C40 64 2.353 2.119 1.726 - 2TET C41 65 2.428 2.274 1.908 - 2TET N2 66 2.315 2.251 1.999 - 2TET C42 67 2.403 2.405 1.836 - 2TET C43 68 2.135 1.891 1.819 - 2TET C44 69 2.075 1.896 1.943 - 2TET H20 70 1.818 2.114 1.862 - 2TET H21 71 1.925 2.104 1.648 - 2TET H22 72 2.418 1.973 1.387 - 2TET H23 73 2.396 1.926 1.011 - 2TET H24 74 2.475 1.891 1.168 - 2TET H25 75 2.392 2.047 1.123 - 2TET H26 76 2.021 1.853 1.273 - 2TET H27 77 1.944 1.881 1.507 - 2TET H28 78 2.528 1.863 1.578 - 2TET H29 79 2.688 1.918 1.745 - 2TET H30 80 2.646 2.120 1.898 - 2TET H31 81 2.257 2.170 1.724 - 2TET H32 82 2.520 2.283 1.966 - 2TET H33 83 2.223 2.250 1.957 - 2TET H34 84 2.472 2.415 1.752 - 2TET H35 85 2.412 2.491 1.903 - 2TET H36 86 2.302 2.406 1.794 - 2TET H37 87 2.223 1.828 1.806 - 2TET H38 88 2.112 1.837 2.026 - 3TET C45 89 2.324 2.269 2.133 - 3TET O5 90 2.435 2.276 2.183 - 3TET C46 91 2.202 2.303 2.211 - 3TET C47 92 2.075 2.290 2.148 - 3TET C48 93 1.958 2.338 2.212 - 3TET C49 94 1.965 2.396 2.340 - 3TET C50 95 1.836 2.455 2.398 - 3TET C51 96 1.807 2.452 2.534 - 3TET C52 97 1.699 2.528 2.586 - 3TET C53 98 1.617 2.609 2.497 - 3TET O6 99 1.503 2.675 2.528 - 3TET C54 100 1.457 2.685 2.668 - 3TET C55 101 1.649 2.610 2.363 - 3TET C56 102 1.759 2.538 2.318 - 3TET C57 103 1.884 2.358 2.633 - 3TET C58 104 1.907 2.393 2.767 - 3TET C59 105 1.969 2.300 2.850 - 3TET C60 106 2.001 2.174 2.803 - 3TET C61 107 1.970 2.131 2.675 - 3TET C62 108 1.909 2.224 2.593 - 3TET C63 109 2.012 1.993 2.624 - 3TET N3 110 2.102 2.011 2.517 - 3TET C64 111 1.898 1.909 2.559 - 3TET C65 112 2.090 2.413 2.400 - 3TET C66 113 2.205 2.370 2.333 - 3TET H39 114 2.058 2.244 2.051 - 3TET H40 115 1.858 2.322 2.174 - 3TET H41 116 1.677 2.527 2.692 - 3TET H42 117 1.374 2.754 2.682 - 3TET H43 118 1.542 2.714 2.733 - 3TET H44 119 1.434 2.587 2.711 - 3TET H45 120 1.586 2.663 2.292 - 3TET H46 121 1.793 2.547 2.216 - 3TET H47 122 1.879 2.492 2.801 - 3TET H48 123 1.986 2.337 2.950 - 3TET H49 124 2.043 2.102 2.873 - 3TET H50 125 1.882 2.194 2.492 - 3TET H51 126 2.050 1.932 2.706 - 3TET H52 127 2.066 2.036 2.425 - 3TET H53 128 1.850 1.963 2.476 - 3TET H54 129 1.825 1.903 2.640 - 3TET H55 130 1.927 1.810 2.520 - 3TET H56 131 2.100 2.466 2.495 - 3TET H57 132 2.301 2.388 2.381 - 4TET C67 133 2.236 1.982 2.531 - 4TET O7 134 2.281 1.964 2.644 - 4TET C68 135 2.328 1.952 2.418 - 4TET C69 136 2.285 1.959 2.284 - 4TET C70 137 2.363 1.918 2.180 - 4TET C71 138 2.489 1.866 2.203 - 4TET C72 139 2.571 1.808 2.088 - 4TET C73 140 2.707 1.820 2.083 - 4TET C74 141 2.778 1.751 1.978 - 4TET C75 142 2.719 1.677 1.878 - 4TET O8 143 2.798 1.620 1.780 - 4TET C76 144 2.738 1.527 1.695 - 4TET C77 145 2.578 1.667 1.888 - 4TET C78 146 2.503 1.728 1.989 - 4TET C79 147 2.786 1.910 2.172 - 4TET C80 148 2.901 1.860 2.231 - 4TET C81 149 2.985 1.941 2.317 - 4TET C82 150 2.951 2.075 2.340 - 4TET C83 151 2.832 2.127 2.278 - 4TET C84 152 2.753 2.047 2.194 - 4TET C85 153 2.797 2.277 2.297 - 4TET N4 154 2.667 2.297 2.356 - 4TET C86 155 2.806 2.352 2.161 - 4TET C87 156 2.529 1.859 2.333 - 4TET C88 157 2.457 1.905 2.438 - 4TET H58 158 2.185 1.995 2.262 - 4TET H59 159 2.329 1.939 2.079 - 4TET H60 160 2.886 1.757 1.968 - 4TET H61 161 2.667 1.573 1.626 - 4TET H62 162 2.690 1.450 1.757 - 4TET H63 163 2.819 1.477 1.641 - 4TET H64 164 2.525 1.599 1.822 - 4TET H65 165 2.397 1.719 2.010 - 4TET H66 166 2.933 1.759 2.208 - 4TET H67 167 3.079 1.904 2.355 - 4TET H68 168 3.020 2.129 2.403 - 4TET H69 169 2.663 2.083 2.144 - 4TET H70 170 2.875 2.316 2.363 - 4TET H71 171 2.586 2.273 2.300 - 4TET H72 172 2.789 2.458 2.173 - 4TET H73 173 2.744 2.306 2.083 - 4TET H74 174 2.907 2.347 2.117 - 4TET H75 175 2.631 1.835 2.360 - 4TET H76 176 2.506 1.901 2.535 - 5CAP C89 177 2.110 2.394 1.549 - 5CAP O9 178 1.976 2.416 1.592 - 5CAP H77 179 2.157 2.318 1.612 - 5CAP H78 180 2.174 2.481 1.558 - 5CAP H79 181 2.109 2.357 1.446 - 6CAP C90 182 2.551 2.462 2.734 - 6CAP C91 183 2.489 2.334 2.678 - 6CAP C92 184 2.336 2.346 2.683 - 6CAP C93 185 2.527 2.214 2.773 - 6CAP O10 186 2.523 2.311 2.537 - 6CAP C94 187 2.652 2.306 2.492 - 6CAP O11 188 2.752 2.293 2.561 - 6CAP H80 189 2.526 2.474 2.840 - 6CAP H81 190 2.525 2.555 2.682 - 6CAP H82 191 2.658 2.449 2.728 - 6CAP H83 192 2.288 2.249 2.665 - 6CAP H84 193 2.298 2.414 2.607 - 6CAP H85 194 2.300 2.382 2.779 - 6CAP H86 195 2.633 2.225 2.795 - 6CAP H87 196 2.474 2.207 2.869 - 6CAP H88 197 2.503 2.123 2.718 - 4.32236 4.32236 4.32236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 141000.0 - 197 - 1TET C1 1 1.815 2.508 1.736 - 1TET O1 2 1.842 2.621 1.769 - 1TET C2 3 1.686 2.455 1.792 - 1TET C3 4 1.600 2.367 1.716 - 1TET C4 5 1.477 2.327 1.763 - 1TET C5 6 1.428 2.375 1.882 - 1TET C6 7 1.288 2.339 1.932 - 1TET C7 8 1.261 2.293 2.063 - 1TET C8 9 1.130 2.274 2.103 - 1TET C9 10 1.024 2.293 2.015 - 1TET O2 11 0.899 2.265 2.066 - 1TET C10 12 0.779 2.305 1.990 - 1TET C11 13 1.047 2.338 1.882 - 1TET C12 14 1.181 2.356 1.845 - 1TET C13 15 1.367 2.270 2.160 - 1TET C14 16 1.369 2.337 2.284 - 1TET C15 17 1.474 2.317 2.376 - 1TET C16 18 1.577 2.231 2.353 - 1TET C17 19 1.571 2.159 2.236 - 1TET C18 20 1.470 2.178 2.138 - 1TET C19 21 1.682 2.054 2.222 - 1TET N1 22 1.764 2.085 2.100 - 1TET C20 23 1.625 1.906 2.217 - 1TET C21 24 1.510 2.458 1.957 - 1TET C22 25 1.638 2.499 1.915 - 1TET H1 26 1.637 2.337 1.618 - 1TET H2 27 1.417 2.263 1.700 - 1TET H3 28 1.109 2.253 2.207 - 1TET H4 29 0.782 2.411 1.961 - 1TET H5 30 0.687 2.289 2.046 - 1TET H6 31 0.781 2.240 1.902 - 1TET H7 32 0.968 2.361 1.812 - 1TET H8 33 1.212 2.401 1.751 - 1TET H9 34 1.284 2.397 2.316 - 1TET H10 35 1.469 2.371 2.470 - 1TET H11 36 1.653 2.224 2.429 - 1TET H12 37 1.475 2.118 2.048 - 1TET H13 38 1.742 2.066 2.313 - 1TET H14 39 1.717 2.100 2.011 - 1TET H15 40 1.705 1.833 2.240 - 1TET H16 41 1.573 1.892 2.122 - 1TET H17 42 1.546 1.888 2.292 - 1TET H18 43 1.481 2.492 2.057 - 1TET H19 44 1.687 2.569 1.983 - 2TET C23 45 1.894 2.049 2.086 - 2TET O3 46 1.958 2.018 2.187 - 2TET C24 47 1.956 2.046 1.952 - 2TET C25 48 1.905 2.125 1.852 - 2TET C26 49 1.961 2.120 1.724 - 2TET C27 50 2.071 2.029 1.692 - 2TET C28 51 2.126 2.029 1.555 - 2TET C29 52 2.264 2.006 1.522 - 2TET C30 53 2.299 2.015 1.386 - 2TET C31 54 2.200 2.032 1.280 - 2TET O4 55 2.205 2.034 1.141 - 2TET C32 56 2.340 2.004 1.097 - 2TET C33 57 2.065 2.048 1.318 - 2TET C34 58 2.030 2.046 1.451 - 2TET C35 59 2.373 2.005 1.617 - 2TET C36 60 2.465 1.905 1.597 - 2TET C37 61 2.572 1.885 1.688 - 2TET C38 62 2.587 1.965 1.798 - 2TET C39 63 2.496 2.068 1.822 - 2TET C40 64 2.388 2.086 1.730 - 2TET C41 65 2.516 2.160 1.940 - 2TET N2 66 2.384 2.197 2.005 - 2TET C42 67 2.589 2.289 1.895 - 2TET C43 68 2.119 1.947 1.795 - 2TET C44 69 2.063 1.964 1.922 - 2TET H20 70 1.822 2.191 1.873 - 2TET H21 71 1.915 2.175 1.642 - 2TET H22 72 2.405 2.010 1.362 - 2TET H23 73 2.408 2.077 1.142 - 2TET H24 74 2.347 2.025 0.989 - 2TET H25 75 2.368 1.901 1.119 - 2TET H26 76 1.989 2.072 1.244 - 2TET H27 77 1.923 2.049 1.466 - 2TET H28 78 2.449 1.833 1.518 - 2TET H29 79 2.638 1.799 1.677 - 2TET H30 80 2.670 1.943 1.863 - 2TET H31 81 2.310 2.160 1.737 - 2TET H32 82 2.587 2.111 2.006 - 2TET H33 83 2.299 2.202 1.950 - 2TET H34 84 2.609 2.357 1.979 - 2TET H35 85 2.541 2.345 1.813 - 2TET H36 86 2.688 2.260 1.859 - 2TET H37 87 2.207 1.885 1.783 - 2TET H38 88 2.106 1.900 1.999 - 3TET C45 89 2.376 2.251 2.130 - 3TET O5 90 2.477 2.245 2.202 - 3TET C46 91 2.247 2.309 2.187 - 3TET C47 92 2.124 2.308 2.111 - 3TET C48 93 2.004 2.357 2.157 - 3TET C49 94 2.004 2.418 2.286 - 3TET C50 95 1.882 2.486 2.333 - 3TET C51 96 1.825 2.480 2.467 - 3TET C52 97 1.698 2.537 2.484 - 3TET C53 98 1.630 2.612 2.384 - 3TET O6 99 1.516 2.678 2.423 - 3TET C54 100 1.436 2.729 2.312 - 3TET C55 101 1.692 2.621 2.260 - 3TET C56 102 1.813 2.567 2.235 - 3TET C57 103 1.891 2.405 2.576 - 3TET C58 104 1.907 2.458 2.710 - 3TET C59 105 1.971 2.382 2.807 - 3TET C60 106 2.001 2.243 2.777 - 3TET C61 107 1.967 2.186 2.651 - 3TET C62 108 1.917 2.270 2.552 - 3TET C63 109 1.999 2.045 2.623 - 3TET N3 110 2.103 2.039 2.525 - 3TET C64 111 1.874 1.969 2.585 - 3TET C65 112 2.121 2.413 2.359 - 3TET C66 113 2.240 2.361 2.315 - 3TET H39 114 2.127 2.276 2.007 - 3TET H40 115 1.917 2.348 2.093 - 3TET H41 116 1.660 2.521 2.584 - 3TET H42 117 1.487 2.817 2.272 - 3TET H43 118 1.340 2.761 2.351 - 3TET H44 119 1.422 2.652 2.235 - 3TET H45 120 1.647 2.689 2.188 - 3TET H46 121 1.857 2.572 2.136 - 3TET H47 122 1.884 2.563 2.724 - 3TET H48 123 1.985 2.420 2.906 - 3TET H49 124 2.061 2.182 2.845 - 3TET H50 125 1.897 2.226 2.455 - 3TET H51 126 2.034 2.011 2.721 - 3TET H52 127 2.067 2.039 2.429 - 3TET H53 128 1.900 1.865 2.563 - 3TET H54 129 1.821 2.012 2.499 - 3TET H55 130 1.809 1.966 2.674 - 3TET H56 131 2.131 2.453 2.460 - 3TET H57 132 2.330 2.364 2.376 - 4TET C67 133 2.232 2.008 2.547 - 4TET O7 134 2.260 1.983 2.663 - 4TET C68 135 2.325 1.973 2.435 - 4TET C69 136 2.293 1.987 2.299 - 4TET C70 137 2.378 1.933 2.197 - 4TET C71 138 2.504 1.884 2.223 - 4TET C72 139 2.581 1.810 2.117 - 4TET C73 140 2.723 1.789 2.119 - 4TET C74 141 2.786 1.705 2.018 - 4TET C75 142 2.712 1.648 1.922 - 4TET O8 143 2.762 1.581 1.812 - 4TET C76 144 2.901 1.562 1.806 - 4TET C77 145 2.571 1.658 1.929 - 4TET C78 146 2.511 1.734 2.020 - 4TET C79 147 2.812 1.854 2.215 - 4TET C80 148 2.914 1.788 2.279 - 4TET C81 149 3.003 1.859 2.359 - 4TET C82 150 2.987 1.993 2.380 - 4TET C83 151 2.889 2.062 2.318 - 4TET C84 152 2.799 1.986 2.234 - 4TET C85 153 2.872 2.207 2.332 - 4TET N4 154 2.744 2.229 2.393 - 4TET C86 155 2.876 2.270 2.196 - 4TET C87 156 2.542 1.881 2.362 - 4TET C88 157 2.455 1.927 2.455 - 4TET H58 158 2.202 2.032 2.259 - 4TET H59 159 2.345 1.932 2.094 - 4TET H60 160 2.894 1.695 2.018 - 4TET H61 161 2.948 1.507 1.888 - 4TET H62 162 2.956 1.656 1.805 - 4TET H63 163 2.917 1.500 1.717 - 4TET H64 164 2.511 1.606 1.856 - 4TET H65 165 2.403 1.732 2.014 - 4TET H66 166 2.923 1.680 2.265 - 4TET H67 167 3.084 1.804 2.407 - 4TET H68 168 3.057 2.055 2.436 - 4TET H69 169 2.724 2.046 2.184 - 4TET H70 170 2.950 2.246 2.397 - 4TET H71 171 2.661 2.204 2.340 - 4TET H72 172 2.785 2.246 2.141 - 4TET H73 173 2.969 2.238 2.146 - 4TET H74 174 2.879 2.380 2.203 - 4TET H75 175 2.631 1.827 2.392 - 4TET H76 176 2.482 1.915 2.560 - 5CAP C89 177 2.004 2.498 1.601 - 5CAP O9 178 1.884 2.434 1.647 - 5CAP H77 179 2.056 2.435 1.530 - 5CAP H78 180 2.076 2.515 1.682 - 5CAP H79 181 1.990 2.595 1.552 - 6CAP C90 182 2.598 2.438 2.757 - 6CAP C91 183 2.556 2.306 2.693 - 6CAP C92 184 2.403 2.318 2.689 - 6CAP C93 185 2.594 2.191 2.781 - 6CAP O10 186 2.602 2.283 2.561 - 6CAP C94 187 2.729 2.260 2.531 - 6CAP O11 188 2.825 2.274 2.605 - 6CAP H80 189 2.707 2.436 2.768 - 6CAP H81 190 2.544 2.447 2.851 - 6CAP H82 191 2.576 2.526 2.695 - 6CAP H83 192 2.358 2.233 2.637 - 6CAP H84 193 2.366 2.407 2.638 - 6CAP H85 194 2.361 2.323 2.790 - 6CAP H86 195 2.695 2.202 2.822 - 6CAP H87 196 2.531 2.182 2.870 - 6CAP H88 197 2.589 2.094 2.732 - 4.31489 4.31489 4.31489 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144400.0 - 197 - 1TET C1 1 1.934 2.606 1.849 - 1TET O1 2 1.967 2.668 1.954 - 1TET C2 3 1.805 2.537 1.848 - 1TET C3 4 1.772 2.447 1.744 - 1TET C4 5 1.655 2.370 1.748 - 1TET C5 6 1.557 2.385 1.852 - 1TET C6 7 1.431 2.306 1.845 - 1TET C7 8 1.345 2.261 1.946 - 1TET C8 9 1.214 2.210 1.917 - 1TET C9 10 1.164 2.215 1.787 - 1TET O2 11 1.036 2.176 1.758 - 1TET C10 12 1.025 2.030 1.740 - 1TET C11 13 1.246 2.264 1.687 - 1TET C12 14 1.377 2.304 1.716 - 1TET C13 15 1.382 2.258 2.087 - 1TET C14 16 1.336 2.351 2.180 - 1TET C15 17 1.406 2.374 2.293 - 1TET C16 18 1.516 2.293 2.328 - 1TET C17 19 1.558 2.192 2.243 - 1TET C18 20 1.489 2.174 2.122 - 1TET C19 21 1.679 2.093 2.278 - 1TET N1 22 1.765 2.105 2.159 - 1TET C20 23 1.624 1.956 2.298 - 1TET C21 24 1.592 2.478 1.951 - 1TET C22 25 1.714 2.544 1.951 - 1TET H1 26 1.842 2.431 1.663 - 1TET H2 27 1.639 2.295 1.671 - 1TET H3 28 1.149 2.175 1.996 - 1TET H4 29 1.044 2.013 1.634 - 1TET H5 30 0.923 1.995 1.760 - 1TET H6 31 1.086 1.968 1.806 - 1TET H7 32 1.198 2.276 1.590 - 1TET H8 33 1.431 2.344 1.629 - 1TET H9 34 1.263 2.427 2.152 - 1TET H10 35 1.383 2.460 2.356 - 1TET H11 36 1.573 2.321 2.416 - 1TET H12 37 1.523 2.109 2.042 - 1TET H13 38 1.735 2.132 2.363 - 1TET H14 39 1.718 2.134 2.075 - 1TET H15 40 1.549 1.954 2.377 - 1TET H16 41 1.702 1.885 2.326 - 1TET H17 42 1.575 1.923 2.206 - 1TET H18 43 1.521 2.485 2.033 - 1TET H19 44 1.717 2.619 2.029 - 2TET C23 45 1.888 2.043 2.143 - 2TET O3 46 1.941 1.986 2.240 - 2TET C24 47 1.943 2.031 2.010 - 2TET C25 48 1.911 2.124 1.911 - 2TET C26 49 1.963 2.118 1.780 - 2TET C27 50 2.053 2.012 1.748 - 2TET C28 51 2.093 1.999 1.607 - 2TET C29 52 2.232 1.990 1.567 - 2TET C30 53 2.264 1.953 1.439 - 2TET C31 54 2.163 1.935 1.344 - 2TET O4 55 2.191 1.894 1.218 - 2TET C32 56 2.317 1.860 1.171 - 2TET C33 57 2.031 1.958 1.376 - 2TET C34 58 1.993 1.988 1.507 - 2TET C35 59 2.354 2.018 1.659 - 2TET C36 60 2.471 1.945 1.654 - 2TET C37 61 2.579 1.987 1.734 - 2TET C38 62 2.567 2.100 1.811 - 2TET C39 63 2.454 2.172 1.809 - 2TET C40 64 2.345 2.133 1.738 - 2TET C41 65 2.454 2.300 1.887 - 2TET N2 66 2.334 2.301 1.978 - 2TET C42 67 2.433 2.427 1.802 - 2TET C43 68 2.101 1.931 1.850 - 2TET C44 69 2.046 1.944 1.981 - 2TET H20 70 1.844 2.208 1.930 - 2TET H21 71 1.921 2.182 1.702 - 2TET H22 72 2.371 1.952 1.417 - 2TET H23 73 2.314 1.807 1.075 - 2TET H24 74 2.369 1.798 1.244 - 2TET H25 75 2.375 1.952 1.158 - 2TET H26 76 1.946 1.944 1.311 - 2TET H27 77 1.890 1.982 1.539 - 2TET H28 78 2.480 1.857 1.590 - 2TET H29 79 2.668 1.926 1.736 - 2TET H30 80 2.659 2.137 1.857 - 2TET H31 81 2.250 2.187 1.739 - 2TET H32 82 2.545 2.301 1.949 - 2TET H33 83 2.243 2.310 1.934 - 2TET H34 84 2.526 2.458 1.757 - 2TET H35 85 2.397 2.509 1.865 - 2TET H36 86 2.365 2.403 1.720 - 2TET H37 87 2.177 1.859 1.821 - 2TET H38 88 2.089 1.880 2.057 - 3TET C45 89 2.328 2.292 2.116 - 3TET O5 90 2.437 2.274 2.172 - 3TET C46 91 2.211 2.325 2.192 - 3TET C47 92 2.081 2.346 2.134 - 3TET C48 93 1.972 2.391 2.206 - 3TET C49 94 1.982 2.422 2.344 - 3TET C50 95 1.867 2.479 2.419 - 3TET C51 96 1.821 2.454 2.557 - 3TET C52 97 1.704 2.518 2.610 - 3TET C53 98 1.632 2.610 2.534 - 3TET O6 99 1.528 2.664 2.600 - 3TET C54 100 1.443 2.754 2.525 - 3TET C55 101 1.673 2.639 2.403 - 3TET C56 102 1.785 2.575 2.342 - 3TET C57 103 1.893 2.374 2.649 - 3TET C58 104 1.920 2.421 2.779 - 3TET C59 105 1.981 2.338 2.872 - 3TET C60 106 2.031 2.210 2.834 - 3TET C61 107 2.010 2.159 2.704 - 3TET C62 108 1.945 2.248 2.615 - 3TET C63 109 2.044 2.017 2.673 - 3TET N3 110 2.132 2.005 2.557 - 3TET C64 111 1.911 1.955 2.626 - 3TET C65 112 2.112 2.399 2.403 - 3TET C66 113 2.227 2.349 2.329 - 3TET H39 114 2.062 2.338 2.027 - 3TET H40 115 1.880 2.400 2.151 - 3TET H41 116 1.673 2.493 2.711 - 3TET H42 117 1.501 2.832 2.473 - 3TET H43 118 1.373 2.798 2.596 - 3TET H44 119 1.391 2.689 2.454 - 3TET H45 120 1.620 2.713 2.345 - 3TET H46 121 1.814 2.596 2.240 - 3TET H47 122 1.894 2.521 2.812 - 3TET H48 123 2.004 2.382 2.969 - 3TET H49 124 2.079 2.151 2.912 - 3TET H50 125 1.931 2.224 2.510 - 3TET H51 126 2.085 1.977 2.766 - 3TET H52 127 2.097 2.044 2.469 - 3TET H53 128 1.829 1.983 2.693 - 3TET H54 129 1.912 1.845 2.631 - 3TET H55 130 1.880 1.981 2.525 - 3TET H56 131 2.124 2.417 2.509 - 3TET H57 132 2.317 2.336 2.387 - 4TET C67 133 2.254 1.947 2.558 - 4TET O7 134 2.299 1.894 2.660 - 4TET C68 135 2.328 1.927 2.436 - 4TET C69 136 2.275 1.960 2.306 - 4TET C70 137 2.339 1.909 2.192 - 4TET C71 138 2.455 1.834 2.199 - 4TET C72 139 2.512 1.786 2.069 - 4TET C73 140 2.655 1.777 2.045 - 4TET C74 141 2.701 1.712 1.928 - 4TET C75 142 2.615 1.650 1.835 - 4TET O8 143 2.645 1.587 1.715 - 4TET C76 144 2.777 1.604 1.666 - 4TET C77 145 2.477 1.664 1.858 - 4TET C78 146 2.431 1.732 1.970 - 4TET C79 147 2.759 1.841 2.127 - 4TET C80 148 2.869 1.770 2.186 - 4TET C81 149 2.963 1.838 2.264 - 4TET C82 150 2.937 1.971 2.299 - 4TET C83 151 2.826 2.040 2.249 - 4TET C84 152 2.742 1.976 2.165 - 4TET C85 153 2.803 2.181 2.289 - 4TET N4 154 2.671 2.216 2.351 - 4TET C86 155 2.804 2.261 2.152 - 4TET C87 156 2.517 1.818 2.326 - 4TET C88 157 2.456 1.863 2.441 - 4TET H58 158 2.187 2.021 2.292 - 4TET H59 159 2.299 1.922 2.092 - 4TET H60 160 2.807 1.722 1.905 - 4TET H61 161 2.848 1.539 1.718 - 4TET H62 162 2.815 1.706 1.681 - 4TET H63 163 2.776 1.585 1.558 - 4TET H64 164 2.397 1.622 1.798 - 4TET H65 165 2.325 1.723 1.990 - 4TET H66 166 2.871 1.662 2.179 - 4TET H67 167 3.053 1.792 2.303 - 4TET H68 168 3.005 2.018 2.370 - 4TET H69 169 2.657 2.037 2.134 - 4TET H70 170 2.889 2.213 2.347 - 4TET H71 171 2.590 2.229 2.293 - 4TET H72 172 2.886 2.227 2.089 - 4TET H73 173 2.820 2.365 2.179 - 4TET H74 174 2.708 2.247 2.104 - 4TET H75 175 2.604 1.755 2.341 - 4TET H76 176 2.511 1.832 2.529 - 5CAP C89 177 2.148 2.645 1.764 - 5CAP O9 178 2.015 2.590 1.741 - 5CAP H77 179 2.216 2.617 1.683 - 5CAP H78 180 2.187 2.613 1.860 - 5CAP H79 181 2.142 2.754 1.768 - 6CAP C90 182 2.638 2.429 2.681 - 6CAP C91 183 2.532 2.315 2.665 - 6CAP C92 184 2.393 2.390 2.672 - 6CAP C93 185 2.541 2.211 2.776 - 6CAP O10 186 2.534 2.255 2.537 - 6CAP C94 187 2.655 2.216 2.489 - 6CAP O11 188 2.746 2.167 2.557 - 6CAP H80 189 2.739 2.388 2.677 - 6CAP H81 190 2.623 2.482 2.775 - 6CAP H82 191 2.617 2.500 2.600 - 6CAP H83 192 2.308 2.322 2.679 - 6CAP H84 193 2.372 2.450 2.582 - 6CAP H85 194 2.382 2.445 2.765 - 6CAP H86 195 2.463 2.136 2.758 - 6CAP H87 196 2.637 2.157 2.778 - 6CAP H88 197 2.530 2.257 2.875 - 4.33128 4.33128 4.33128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 145000.0 - 197 - 1TET C1 1 1.941 2.551 1.866 - 1TET O1 2 2.023 2.479 1.808 - 1TET C2 3 1.792 2.514 1.865 - 1TET C3 4 1.755 2.399 1.796 - 1TET C4 5 1.618 2.355 1.795 - 1TET C5 6 1.523 2.430 1.866 - 1TET C6 7 1.382 2.383 1.865 - 1TET C7 8 1.318 2.313 1.978 - 1TET C8 9 1.181 2.275 1.959 - 1TET C9 10 1.110 2.311 1.845 - 1TET O2 11 0.986 2.266 1.833 - 1TET C10 12 0.892 2.371 1.845 - 1TET C11 13 1.172 2.380 1.739 - 1TET C12 14 1.303 2.419 1.754 - 1TET C13 15 1.380 2.287 2.107 - 1TET C14 16 1.310 2.317 2.228 - 1TET C15 17 1.370 2.284 2.348 - 1TET C16 18 1.491 2.220 2.349 - 1TET C17 19 1.562 2.192 2.232 - 1TET C18 20 1.509 2.226 2.110 - 1TET C19 21 1.685 2.105 2.247 - 1TET N1 22 1.764 2.096 2.124 - 1TET C20 23 1.652 1.957 2.301 - 1TET C21 24 1.557 2.539 1.941 - 1TET C22 25 1.691 2.578 1.939 - 1TET H1 26 1.830 2.333 1.757 - 1TET H2 27 1.596 2.257 1.754 - 1TET H3 28 1.124 2.219 2.033 - 1TET H4 29 0.905 2.432 1.936 - 1TET H5 30 0.794 2.321 1.850 - 1TET H6 31 0.890 2.435 1.757 - 1TET H7 32 1.121 2.396 1.645 - 1TET H8 33 1.351 2.477 1.675 - 1TET H9 34 1.214 2.366 2.227 - 1TET H10 35 1.320 2.304 2.442 - 1TET H11 36 1.532 2.189 2.446 - 1TET H12 37 1.565 2.202 2.021 - 1TET H13 38 1.755 2.152 2.316 - 1TET H14 39 1.704 2.083 2.042 - 1TET H15 40 1.735 1.890 2.278 - 1TET H16 41 1.561 1.918 2.254 - 1TET H17 42 1.633 1.957 2.409 - 1TET H18 43 1.475 2.589 1.991 - 1TET H19 44 1.716 2.656 2.010 - 2TET C23 45 1.899 2.053 2.120 - 2TET O3 46 1.958 2.045 2.228 - 2TET C24 47 1.961 2.027 1.990 - 2TET C25 48 1.903 2.084 1.879 - 2TET C26 49 1.953 2.041 1.754 - 2TET C27 50 2.072 1.967 1.739 - 2TET C28 51 2.126 1.937 1.603 - 2TET C29 52 2.263 1.938 1.569 - 2TET C30 53 2.292 1.906 1.438 - 2TET C31 54 2.205 1.870 1.345 - 2TET O4 55 2.251 1.821 1.223 - 2TET C32 56 2.169 1.830 1.108 - 2TET C33 57 2.069 1.863 1.379 - 2TET C34 58 2.031 1.897 1.507 - 2TET C35 59 2.376 1.977 1.653 - 2TET C36 60 2.504 1.916 1.637 - 2TET C37 61 2.616 1.956 1.704 - 2TET C38 62 2.606 2.059 1.801 - 2TET C39 63 2.487 2.120 1.814 - 2TET C40 64 2.373 2.086 1.745 - 2TET C41 65 2.499 2.245 1.906 - 2TET N2 66 2.380 2.248 1.991 - 2TET C42 67 2.494 2.371 1.821 - 2TET C43 68 2.126 1.908 1.852 - 2TET C44 69 2.072 1.934 1.981 - 2TET H20 70 1.824 2.158 1.884 - 2TET H21 71 1.897 2.066 1.665 - 2TET H22 72 2.394 1.907 1.401 - 2TET H23 73 2.230 1.800 1.023 - 2TET H24 74 2.129 1.930 1.091 - 2TET H25 75 2.088 1.756 1.111 - 2TET H26 76 1.989 1.822 1.318 - 2TET H27 77 1.925 1.876 1.518 - 2TET H28 78 2.521 1.839 1.563 - 2TET H29 79 2.712 1.907 1.696 - 2TET H30 80 2.696 2.097 1.849 - 2TET H31 81 2.282 2.142 1.765 - 2TET H32 82 2.594 2.251 1.961 - 2TET H33 83 2.299 2.203 1.949 - 2TET H34 84 2.395 2.380 1.777 - 2TET H35 85 2.567 2.375 1.740 - 2TET H36 86 2.500 2.453 1.893 - 2TET H37 87 2.204 1.832 1.848 - 2TET H38 88 2.124 1.885 2.064 - 3TET C45 89 2.374 2.304 2.124 - 3TET O5 90 2.475 2.341 2.177 - 3TET C46 91 2.244 2.336 2.187 - 3TET C47 92 2.127 2.327 2.115 - 3TET C48 93 2.001 2.361 2.178 - 3TET C49 94 2.003 2.412 2.305 - 3TET C50 95 1.869 2.451 2.364 - 3TET C51 96 1.828 2.440 2.497 - 3TET C52 97 1.703 2.493 2.543 - 3TET C53 98 1.620 2.559 2.458 - 3TET O6 99 1.522 2.634 2.521 - 3TET C54 100 1.400 2.652 2.452 - 3TET C55 101 1.659 2.571 2.320 - 3TET C56 102 1.780 2.516 2.277 - 3TET C57 103 1.901 2.352 2.594 - 3TET C58 104 1.908 2.387 2.728 - 3TET C59 105 1.957 2.303 2.832 - 3TET C60 106 2.023 2.187 2.790 - 3TET C61 107 2.010 2.144 2.653 - 3TET C62 108 1.947 2.229 2.559 - 3TET C63 109 2.053 2.004 2.611 - 3TET N3 110 2.152 2.004 2.506 - 3TET C64 111 1.937 1.923 2.554 - 3TET C65 112 2.127 2.415 2.375 - 3TET C66 113 2.246 2.371 2.321 - 3TET H39 114 2.121 2.291 2.012 - 3TET H40 115 1.912 2.345 2.117 - 3TET H41 116 1.677 2.491 2.648 - 3TET H42 117 1.372 2.554 2.413 - 3TET H43 118 1.421 2.725 2.373 - 3TET H44 119 1.318 2.683 2.517 - 3TET H45 120 1.597 2.631 2.254 - 3TET H46 121 1.816 2.530 2.176 - 3TET H47 122 1.866 2.479 2.767 - 3TET H48 123 1.956 2.328 2.937 - 3TET H49 124 2.074 2.124 2.862 - 3TET H50 125 1.936 2.200 2.456 - 3TET H51 126 2.089 1.954 2.702 - 3TET H52 127 2.119 2.018 2.410 - 3TET H53 128 1.850 1.924 2.620 - 3TET H54 129 1.973 1.822 2.536 - 3TET H55 130 1.893 1.966 2.464 - 3TET H56 131 2.118 2.456 2.475 - 3TET H57 132 2.344 2.371 2.368 - 4TET C67 133 2.280 1.949 2.512 - 4TET O7 134 2.324 1.912 2.619 - 4TET C68 135 2.361 1.918 2.398 - 4TET C69 136 2.336 1.972 2.271 - 4TET C70 137 2.413 1.946 2.160 - 4TET C71 138 2.525 1.861 2.175 - 4TET C72 139 2.599 1.819 2.060 - 4TET C73 140 2.738 1.833 2.045 - 4TET C74 141 2.797 1.762 1.943 - 4TET C75 142 2.734 1.682 1.855 - 4TET O8 143 2.806 1.622 1.757 - 4TET C76 144 2.751 1.495 1.721 - 4TET C77 145 2.595 1.676 1.867 - 4TET C78 146 2.527 1.741 1.969 - 4TET C79 147 2.828 1.914 2.129 - 4TET C80 148 2.952 1.865 2.180 - 4TET C81 149 3.024 1.942 2.269 - 4TET C82 150 2.972 2.056 2.326 - 4TET C83 151 2.853 2.108 2.278 - 4TET C84 152 2.780 2.040 2.179 - 4TET C85 153 2.810 2.248 2.322 - 4TET N4 154 2.671 2.244 2.376 - 4TET C86 155 2.824 2.349 2.207 - 4TET C87 156 2.551 1.804 2.295 - 4TET C88 157 2.469 1.830 2.408 - 4TET H58 158 2.257 2.046 2.268 - 4TET H59 159 2.387 2.000 2.071 - 4TET H60 160 2.905 1.769 1.928 - 4TET H61 161 2.721 1.436 1.808 - 4TET H62 162 2.823 1.431 1.669 - 4TET H63 163 2.670 1.500 1.647 - 4TET H64 164 2.544 1.624 1.788 - 4TET H65 165 2.419 1.738 1.980 - 4TET H66 166 2.995 1.779 2.128 - 4TET H67 167 3.121 1.904 2.300 - 4TET H68 168 3.028 2.113 2.400 - 4TET H69 169 2.691 2.086 2.137 - 4TET H70 170 2.875 2.285 2.403 - 4TET H71 171 2.598 2.262 2.306 - 4TET H72 172 2.760 2.321 2.123 - 4TET H73 173 2.926 2.357 2.166 - 4TET H74 174 2.795 2.446 2.248 - 4TET H75 175 2.631 1.732 2.303 - 4TET H76 176 2.491 1.778 2.500 - 5CAP C89 177 2.115 2.678 1.965 - 5CAP O9 178 1.974 2.659 1.946 - 5CAP H77 179 2.161 2.704 1.870 - 5CAP H78 180 2.169 2.594 2.013 - 5CAP H79 181 2.135 2.764 2.030 - 6CAP C90 182 2.317 2.368 2.652 - 6CAP C91 183 2.465 2.324 2.673 - 6CAP C92 184 2.462 2.207 2.773 - 6CAP C93 185 2.540 2.439 2.738 - 6CAP O10 186 2.505 2.290 2.533 - 6CAP C94 187 2.635 2.259 2.510 - 6CAP O11 188 2.725 2.247 2.588 - 6CAP H80 189 2.275 2.401 2.747 - 6CAP H81 190 2.256 2.284 2.617 - 6CAP H82 191 2.308 2.444 2.574 - 6CAP H83 192 2.400 2.230 2.860 - 6CAP H84 193 2.565 2.186 2.805 - 6CAP H85 194 2.421 2.114 2.731 - 6CAP H86 195 2.476 2.493 2.808 - 6CAP H87 196 2.628 2.401 2.793 - 6CAP H88 197 2.568 2.512 2.661 - 4.33229 4.33229 4.33229 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146000.0 - 197 - 1TET C1 1 1.813 2.507 1.694 - 1TET O1 2 1.880 2.571 1.775 - 1TET C2 3 1.682 2.467 1.735 - 1TET C3 4 1.612 2.371 1.669 - 1TET C4 5 1.486 2.334 1.711 - 1TET C5 6 1.429 2.382 1.836 - 1TET C6 7 1.294 2.330 1.883 - 1TET C7 8 1.268 2.293 2.015 - 1TET C8 9 1.144 2.254 2.053 - 1TET C9 10 1.039 2.247 1.961 - 1TET O2 11 0.909 2.205 1.997 - 1TET C10 12 0.878 2.168 2.138 - 1TET C11 13 1.058 2.296 1.833 - 1TET C12 14 1.185 2.333 1.794 - 1TET C13 15 1.368 2.292 2.121 - 1TET C14 16 1.348 2.381 2.232 - 1TET C15 17 1.440 2.369 2.335 - 1TET C16 18 1.547 2.287 2.337 - 1TET C17 19 1.563 2.200 2.224 - 1TET C18 20 1.478 2.207 2.114 - 1TET C19 21 1.673 2.094 2.224 - 1TET N1 22 1.754 2.098 2.098 - 1TET C20 23 1.630 1.955 2.247 - 1TET C21 24 1.495 2.482 1.902 - 1TET C22 25 1.624 2.516 1.855 - 1TET H1 26 1.654 2.331 1.576 - 1TET H2 27 1.432 2.258 1.655 - 1TET H3 28 1.124 2.236 2.158 - 1TET H4 29 0.886 2.254 2.206 - 1TET H5 30 0.939 2.083 2.168 - 1TET H6 31 0.775 2.136 2.154 - 1TET H7 32 0.975 2.310 1.765 - 1TET H8 33 1.207 2.368 1.694 - 1TET H9 34 1.265 2.453 2.235 - 1TET H10 35 1.427 2.425 2.427 - 1TET H11 36 1.614 2.286 2.421 - 1TET H12 37 1.488 2.136 2.032 - 1TET H13 38 1.739 2.122 2.306 - 1TET H14 39 1.705 2.105 2.009 - 1TET H15 40 1.713 1.883 2.246 - 1TET H16 41 1.560 1.921 2.169 - 1TET H17 42 1.585 1.947 2.345 - 1TET H18 43 1.457 2.517 1.998 - 1TET H19 44 1.674 2.587 1.921 - 2TET C23 45 1.885 2.053 2.096 - 2TET O3 46 1.935 2.008 2.199 - 2TET C24 47 1.954 2.054 1.965 - 2TET C25 48 1.924 2.151 1.868 - 2TET C26 49 1.988 2.147 1.744 - 2TET C27 50 2.078 2.039 1.710 - 2TET C28 51 2.138 2.038 1.574 - 2TET C29 52 2.277 2.019 1.536 - 2TET C30 53 2.311 2.015 1.400 - 2TET C31 54 2.220 2.025 1.300 - 2TET O4 55 2.242 2.029 1.169 - 2TET C32 56 2.376 2.006 1.118 - 2TET C33 57 2.090 2.036 1.334 - 2TET C34 58 2.051 2.043 1.467 - 2TET C35 59 2.388 2.004 1.629 - 2TET C36 60 2.492 1.905 1.602 - 2TET C37 61 2.608 1.892 1.688 - 2TET C38 62 2.611 1.979 1.794 - 2TET C39 63 2.520 2.082 1.822 - 2TET C40 64 2.404 2.093 1.741 - 2TET C41 65 2.548 2.176 1.941 - 2TET N2 66 2.421 2.200 2.008 - 2TET C42 67 2.611 2.302 1.894 - 2TET C43 68 2.111 1.950 1.812 - 2TET C44 69 2.054 1.958 1.937 - 2TET H20 70 1.845 2.223 1.889 - 2TET H21 71 1.949 2.211 1.665 - 2TET H22 72 2.415 2.008 1.367 - 2TET H23 73 2.378 2.005 1.008 - 2TET H24 74 2.407 1.906 1.149 - 2TET H25 75 2.436 2.086 1.162 - 2TET H26 76 2.016 2.034 1.256 - 2TET H27 77 1.944 2.047 1.480 - 2TET H28 78 2.494 1.838 1.517 - 2TET H29 79 2.679 1.810 1.675 - 2TET H30 80 2.692 1.980 1.864 - 2TET H31 81 2.322 2.161 1.759 - 2TET H32 82 2.617 2.133 2.015 - 2TET H33 83 2.338 2.201 1.948 - 2TET H34 84 2.716 2.278 1.875 - 2TET H35 85 2.598 2.373 1.976 - 2TET H36 86 2.562 2.339 1.804 - 2TET H37 87 2.178 1.868 1.789 - 2TET H38 88 2.073 1.881 2.011 - 3TET C45 89 2.404 2.253 2.137 - 3TET O5 90 2.501 2.271 2.206 - 3TET C46 91 2.274 2.305 2.179 - 3TET C47 92 2.160 2.296 2.091 - 3TET C48 93 2.035 2.353 2.135 - 3TET C49 94 2.020 2.414 2.265 - 3TET C50 95 1.892 2.479 2.307 - 3TET C51 96 1.845 2.471 2.438 - 3TET C52 97 1.725 2.539 2.474 - 3TET C53 98 1.662 2.616 2.374 - 3TET O6 99 1.556 2.693 2.398 - 3TET C54 100 1.523 2.740 2.532 - 3TET C55 101 1.701 2.613 2.247 - 3TET C56 102 1.815 2.548 2.208 - 3TET C57 103 1.906 2.390 2.546 - 3TET C58 104 1.944 2.451 2.666 - 3TET C59 105 2.011 2.373 2.756 - 3TET C60 106 2.016 2.238 2.738 - 3TET C61 107 1.972 2.173 2.626 - 3TET C62 108 1.917 2.253 2.531 - 3TET C63 109 1.984 2.028 2.612 - 3TET N3 110 2.088 1.999 2.512 - 3TET C64 111 1.852 1.948 2.579 - 3TET C65 112 2.133 2.408 2.349 - 3TET C66 113 2.259 2.363 2.307 - 3TET H39 114 2.175 2.240 2.000 - 3TET H40 115 1.948 2.343 2.070 - 3TET H41 116 1.677 2.528 2.571 - 3TET H42 117 1.501 2.658 2.601 - 3TET H43 118 1.443 2.816 2.528 - 3TET H44 119 1.609 2.795 2.571 - 3TET H45 120 1.636 2.658 2.173 - 3TET H46 121 1.850 2.557 2.106 - 3TET H47 122 1.934 2.558 2.675 - 3TET H48 123 2.049 2.414 2.848 - 3TET H49 124 2.058 2.180 2.819 - 3TET H50 125 1.885 2.215 2.435 - 3TET H51 126 2.011 1.981 2.707 - 3TET H52 127 2.056 1.995 2.416 - 3TET H53 128 1.780 2.009 2.524 - 3TET H54 129 1.799 1.925 2.671 - 3TET H55 130 1.867 1.850 2.532 - 3TET H56 131 2.128 2.439 2.453 - 3TET H57 132 2.343 2.375 2.374 - 4TET C67 133 2.225 1.976 2.540 - 4TET O7 134 2.266 1.984 2.659 - 4TET C68 135 2.316 1.932 2.436 - 4TET C69 136 2.290 1.953 2.300 - 4TET C70 137 2.376 1.897 2.202 - 4TET C71 138 2.491 1.828 2.234 - 4TET C72 139 2.581 1.771 2.131 - 4TET C73 140 2.723 1.792 2.121 - 4TET C74 141 2.790 1.746 2.008 - 4TET C75 142 2.730 1.664 1.909 - 4TET O8 143 2.812 1.597 1.824 - 4TET C76 144 2.751 1.517 1.718 - 4TET C77 145 2.593 1.646 1.918 - 4TET C78 146 2.520 1.698 2.028 - 4TET C79 147 2.803 1.871 2.219 - 4TET C80 148 2.916 1.807 2.281 - 4TET C81 149 2.988 1.873 2.371 - 4TET C82 150 2.967 2.008 2.399 - 4TET C83 151 2.860 2.083 2.333 - 4TET C84 152 2.771 2.008 2.248 - 4TET C85 153 2.844 2.232 2.354 - 4TET N4 154 2.709 2.259 2.412 - 4TET C86 155 2.864 2.320 2.237 - 4TET C87 156 2.527 1.822 2.369 - 4TET C88 157 2.440 1.877 2.466 - 4TET H58 158 2.200 2.005 2.271 - 4TET H59 159 2.353 1.909 2.097 - 4TET H60 160 2.898 1.754 2.010 - 4TET H61 161 2.834 1.489 1.651 - 4TET H62 162 2.674 1.565 1.656 - 4TET H63 163 2.709 1.425 1.759 - 4TET H64 164 2.535 1.584 1.850 - 4TET H65 165 2.413 1.681 2.037 - 4TET H66 166 2.935 1.706 2.248 - 4TET H67 167 3.066 1.819 2.423 - 4TET H68 168 3.034 2.059 2.466 - 4TET H69 169 2.682 2.055 2.208 - 4TET H70 170 2.924 2.264 2.422 - 4TET H71 171 2.629 2.241 2.351 - 4TET H72 172 2.776 2.305 2.173 - 4TET H73 173 2.954 2.288 2.181 - 4TET H74 174 2.883 2.424 2.261 - 4TET H75 175 2.615 1.768 2.402 - 4TET H76 176 2.464 1.873 2.571 - 5CAP C89 177 1.994 2.480 1.537 - 5CAP O9 178 1.861 2.450 1.581 - 5CAP H77 179 2.011 2.457 1.431 - 5CAP H78 180 2.070 2.428 1.596 - 5CAP H79 181 2.014 2.587 1.552 - 6CAP C90 182 2.544 2.475 2.742 - 6CAP C91 183 2.496 2.340 2.697 - 6CAP C92 184 2.346 2.351 2.682 - 6CAP C93 185 2.520 2.228 2.803 - 6CAP O10 186 2.555 2.307 2.565 - 6CAP C94 187 2.683 2.289 2.542 - 6CAP O11 188 2.769 2.296 2.628 - 6CAP H80 189 2.488 2.522 2.824 - 6CAP H81 190 2.537 2.550 2.662 - 6CAP H82 191 2.647 2.472 2.779 - 6CAP H83 192 2.297 2.263 2.641 - 6CAP H84 193 2.320 2.430 2.610 - 6CAP H85 194 2.293 2.367 2.776 - 6CAP H86 195 2.626 2.207 2.819 - 6CAP H87 196 2.486 2.262 2.901 - 6CAP H88 197 2.473 2.133 2.779 - 4.31174 4.31174 4.31174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 147600.0 - 197 - 1TET C1 1 1.846 2.439 1.721 - 1TET O1 2 1.923 2.486 1.805 - 1TET C2 3 1.709 2.401 1.764 - 1TET C3 4 1.633 2.308 1.696 - 1TET C4 5 1.509 2.264 1.741 - 1TET C5 6 1.452 2.321 1.860 - 1TET C6 7 1.311 2.286 1.900 - 1TET C7 8 1.273 2.247 2.035 - 1TET C8 9 1.142 2.218 2.058 - 1TET C9 10 1.040 2.215 1.968 - 1TET O2 11 0.915 2.171 1.986 - 1TET C10 12 0.893 2.085 2.096 - 1TET C11 13 1.078 2.240 1.838 - 1TET C12 14 1.214 2.272 1.801 - 1TET C13 15 1.374 2.244 2.147 - 1TET C14 16 1.353 2.333 2.255 - 1TET C15 17 1.447 2.345 2.357 - 1TET C16 18 1.562 2.272 2.356 - 1TET C17 19 1.586 2.183 2.246 - 1TET C18 20 1.490 2.169 2.142 - 1TET C19 21 1.713 2.091 2.254 - 1TET N1 22 1.791 2.098 2.133 - 1TET C20 23 1.668 1.944 2.278 - 1TET C21 24 1.541 2.399 1.940 - 1TET C22 25 1.661 2.446 1.888 - 1TET H1 26 1.666 2.260 1.605 - 1TET H2 27 1.461 2.195 1.674 - 1TET H3 28 1.121 2.204 2.162 - 1TET H4 29 0.915 2.129 2.195 - 1TET H5 30 0.955 1.996 2.088 - 1TET H6 31 0.789 2.058 2.088 - 1TET H7 32 1.008 2.220 1.758 - 1TET H8 33 1.227 2.299 1.697 - 1TET H9 34 1.261 2.390 2.255 - 1TET H10 35 1.430 2.418 2.436 - 1TET H11 36 1.631 2.297 2.436 - 1TET H12 37 1.512 2.103 2.058 - 1TET H13 38 1.771 2.126 2.340 - 1TET H14 39 1.740 2.121 2.048 - 1TET H15 40 1.598 1.912 2.200 - 1TET H16 41 1.619 1.944 2.376 - 1TET H17 42 1.753 1.876 2.273 - 1TET H18 43 1.513 2.434 2.039 - 1TET H19 44 1.711 2.515 1.955 - 2TET C23 45 1.918 2.051 2.113 - 2TET O3 46 1.974 2.005 2.211 - 2TET C24 47 1.980 2.054 1.977 - 2TET C25 48 1.928 2.136 1.874 - 2TET C26 49 1.995 2.142 1.758 - 2TET C27 50 2.101 2.053 1.726 - 2TET C28 51 2.156 2.055 1.587 - 2TET C29 52 2.291 2.043 1.554 - 2TET C30 53 2.332 2.046 1.420 - 2TET C31 54 2.244 2.069 1.315 - 2TET O4 55 2.294 2.075 1.190 - 2TET C32 56 2.220 2.156 1.097 - 2TET C33 57 2.111 2.079 1.347 - 2TET C34 58 2.068 2.080 1.480 - 2TET C35 59 2.396 2.025 1.646 - 2TET C36 60 2.503 1.929 1.624 - 2TET C37 61 2.618 1.925 1.708 - 2TET C38 62 2.623 2.018 1.815 - 2TET C39 63 2.523 2.106 1.837 - 2TET C40 64 2.413 2.118 1.752 - 2TET C41 65 2.539 2.199 1.957 - 2TET N2 66 2.413 2.245 2.006 - 2TET C42 67 2.628 2.313 1.923 - 2TET C43 68 2.142 1.963 1.824 - 2TET C44 69 2.083 1.965 1.949 - 2TET H20 70 1.841 2.199 1.892 - 2TET H21 71 1.965 2.207 1.677 - 2TET H22 72 2.438 2.042 1.396 - 2TET H23 73 2.208 2.257 1.136 - 2TET H24 74 2.122 2.116 1.070 - 2TET H25 75 2.278 2.170 1.005 - 2TET H26 76 2.040 2.076 1.264 - 2TET H27 77 1.962 2.084 1.500 - 2TET H28 78 2.492 1.859 1.542 - 2TET H29 79 2.709 1.870 1.695 - 2TET H30 80 2.704 2.007 1.886 - 2TET H31 81 2.343 2.200 1.759 - 2TET H32 82 2.596 2.148 2.035 - 2TET H33 83 2.333 2.249 1.941 - 2TET H34 84 2.730 2.280 1.900 - 2TET H35 85 2.633 2.385 2.005 - 2TET H36 86 2.596 2.378 1.840 - 2TET H37 87 2.223 1.895 1.800 - 2TET H38 88 2.113 1.892 2.022 - 3TET C45 89 2.396 2.278 2.139 - 3TET O5 90 2.490 2.267 2.213 - 3TET C46 91 2.262 2.329 2.189 - 3TET C47 92 2.151 2.326 2.112 - 3TET C48 93 2.033 2.386 2.152 - 3TET C49 94 2.024 2.442 2.279 - 3TET C50 95 1.899 2.513 2.316 - 3TET C51 96 1.829 2.507 2.439 - 3TET C52 97 1.716 2.579 2.461 - 3TET C53 98 1.657 2.656 2.362 - 3TET O6 99 1.542 2.727 2.384 - 3TET C54 100 1.449 2.749 2.277 - 3TET C55 101 1.720 2.662 2.237 - 3TET C56 102 1.841 2.592 2.212 - 3TET C57 103 1.890 2.434 2.551 - 3TET C58 104 1.939 2.507 2.663 - 3TET C59 105 2.010 2.443 2.768 - 3TET C60 106 2.028 2.307 2.763 - 3TET C61 107 1.987 2.235 2.646 - 3TET C62 108 1.918 2.299 2.542 - 3TET C63 109 2.021 2.091 2.630 - 3TET N3 110 2.127 2.063 2.536 - 3TET C64 111 1.901 2.003 2.576 - 3TET C65 112 2.135 2.442 2.366 - 3TET C66 113 2.256 2.389 2.312 - 3TET H39 114 2.152 2.290 2.009 - 3TET H40 115 1.948 2.391 2.084 - 3TET H41 116 1.675 2.573 2.561 - 3TET H42 117 1.425 2.653 2.231 - 3TET H43 118 1.490 2.814 2.199 - 3TET H44 119 1.356 2.785 2.321 - 3TET H45 120 1.678 2.730 2.164 - 3TET H46 121 1.884 2.598 2.114 - 3TET H47 122 1.925 2.614 2.662 - 3TET H48 123 2.045 2.503 2.851 - 3TET H49 124 2.066 2.250 2.846 - 3TET H50 125 1.892 2.249 2.449 - 3TET H51 126 2.057 2.062 2.729 - 3TET H52 127 2.131 2.121 2.452 - 3TET H53 128 1.892 2.018 2.468 - 3TET H54 129 1.810 2.031 2.631 - 3TET H55 130 1.913 1.895 2.582 - 3TET H56 131 2.139 2.487 2.465 - 3TET H57 132 2.341 2.400 2.378 - 4TET C67 133 2.224 1.965 2.546 - 4TET O7 134 2.223 1.893 2.644 - 4TET C68 135 2.322 1.938 2.430 - 4TET C69 136 2.304 1.987 2.303 - 4TET C70 137 2.380 1.939 2.194 - 4TET C71 138 2.480 1.849 2.218 - 4TET C72 139 2.553 1.788 2.107 - 4TET C73 140 2.690 1.774 2.105 - 4TET C74 141 2.747 1.696 2.004 - 4TET C75 142 2.664 1.646 1.901 - 4TET O8 143 2.733 1.584 1.797 - 4TET C76 144 2.660 1.526 1.688 - 4TET C77 145 2.528 1.665 1.905 - 4TET C78 146 2.470 1.735 2.006 - 4TET C79 147 2.781 1.844 2.203 - 4TET C80 148 2.900 1.770 2.242 - 4TET C81 149 2.987 1.832 2.331 - 4TET C82 150 2.964 1.959 2.375 - 4TET C83 151 2.856 2.037 2.335 - 4TET C84 152 2.760 1.975 2.253 - 4TET C85 153 2.843 2.184 2.382 - 4TET N4 154 2.710 2.210 2.432 - 4TET C86 155 2.863 2.277 2.259 - 4TET C87 156 2.503 1.799 2.349 - 4TET C88 157 2.429 1.847 2.452 - 4TET H58 158 2.227 2.056 2.270 - 4TET H59 159 2.361 1.969 2.091 - 4TET H60 160 2.853 1.679 1.990 - 4TET H61 161 2.607 1.601 1.628 - 4TET H62 162 2.586 1.454 1.723 - 4TET H63 163 2.732 1.474 1.625 - 4TET H64 164 2.470 1.615 1.828 - 4TET H65 165 2.362 1.740 2.003 - 4TET H66 166 2.906 1.669 2.204 - 4TET H67 167 3.071 1.777 2.371 - 4TET H68 168 3.033 1.999 2.450 - 4TET H69 169 2.677 2.037 2.220 - 4TET H70 170 2.918 2.205 2.458 - 4TET H71 171 2.638 2.242 2.367 - 4TET H72 172 2.838 2.381 2.287 - 4TET H73 173 2.801 2.252 2.173 - 4TET H74 174 2.966 2.260 2.229 - 4TET H75 175 2.586 1.732 2.366 - 4TET H76 176 2.445 1.818 2.555 - 5CAP C89 177 1.999 2.474 1.546 - 5CAP O9 178 1.876 2.421 1.586 - 5CAP H77 179 2.081 2.476 1.618 - 5CAP H78 180 1.985 2.576 1.509 - 5CAP H79 181 2.028 2.421 1.455 - 6CAP C90 182 2.576 2.410 2.784 - 6CAP C91 183 2.495 2.297 2.713 - 6CAP C92 184 2.360 2.349 2.678 - 6CAP C93 185 2.492 2.169 2.801 - 6CAP O10 186 2.552 2.260 2.589 - 6CAP C94 187 2.675 2.225 2.568 - 6CAP O11 188 2.763 2.196 2.653 - 6CAP H80 189 2.518 2.452 2.867 - 6CAP H81 190 2.599 2.496 2.721 - 6CAP H82 191 2.673 2.377 2.822 - 6CAP H83 192 2.362 2.430 2.603 - 6CAP H84 193 2.310 2.381 2.769 - 6CAP H85 194 2.299 2.271 2.634 - 6CAP H86 195 2.419 2.188 2.879 - 6CAP H87 196 2.455 2.077 2.753 - 6CAP H88 197 2.590 2.150 2.846 - 4.31470 4.31470 4.31470 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 147800.0 - 197 - 1TET C1 1 1.682 2.259 1.540 - 1TET O1 2 1.775 2.328 1.569 - 1TET C2 3 1.576 2.252 1.638 - 1TET C3 4 1.480 2.150 1.620 - 1TET C4 5 1.372 2.144 1.713 - 1TET C5 6 1.359 2.237 1.818 - 1TET C6 7 1.246 2.228 1.914 - 1TET C7 8 1.262 2.246 2.053 - 1TET C8 9 1.142 2.240 2.128 - 1TET C9 10 1.012 2.208 2.077 - 1TET O2 11 0.909 2.194 2.166 - 1TET C10 12 0.787 2.138 2.119 - 1TET C11 13 0.999 2.204 1.934 - 1TET C12 14 1.116 2.205 1.859 - 1TET C13 15 1.389 2.279 2.124 - 1TET C14 16 1.397 2.397 2.196 - 1TET C15 17 1.514 2.421 2.271 - 1TET C16 18 1.622 2.334 2.271 - 1TET C17 19 1.617 2.217 2.187 - 1TET C18 20 1.495 2.191 2.114 - 1TET C19 21 1.719 2.114 2.199 - 1TET N1 22 1.801 2.120 2.075 - 1TET C20 23 1.659 1.970 2.212 - 1TET C21 24 1.456 2.336 1.831 - 1TET C22 25 1.565 2.343 1.741 - 1TET H1 26 1.495 2.073 1.544 - 1TET H2 27 1.301 2.063 1.708 - 1TET H3 28 1.153 2.237 2.236 - 1TET H4 29 0.743 2.208 2.048 - 1TET H5 30 0.720 2.123 2.204 - 1TET H6 31 0.799 2.040 2.072 - 1TET H7 32 0.901 2.188 1.892 - 1TET H8 33 1.106 2.194 1.751 - 1TET H9 34 1.310 2.462 2.198 - 1TET H10 35 1.520 2.511 2.331 - 1TET H11 36 1.713 2.354 2.325 - 1TET H12 37 1.473 2.097 2.065 - 1TET H13 38 1.780 2.140 2.286 - 1TET H14 39 1.759 2.165 1.994 - 1TET H15 40 1.611 1.931 2.122 - 1TET H16 41 1.583 1.978 2.292 - 1TET H17 42 1.728 1.890 2.240 - 1TET H18 43 1.440 2.411 1.907 - 1TET H19 44 1.629 2.431 1.752 - 2TET C23 45 1.936 2.102 2.073 - 2TET O3 46 1.993 2.056 2.175 - 2TET C24 47 2.012 2.115 1.941 - 2TET C25 48 1.979 2.218 1.845 - 2TET C26 49 2.045 2.224 1.721 - 2TET C27 50 2.146 2.128 1.691 - 2TET C28 51 2.215 2.133 1.556 - 2TET C29 52 2.351 2.106 1.524 - 2TET C30 53 2.395 2.098 1.391 - 2TET C31 54 2.310 2.110 1.286 - 2TET O4 55 2.362 2.101 1.160 - 2TET C32 56 2.270 2.068 1.054 - 2TET C33 57 2.177 2.135 1.316 - 2TET C34 58 2.136 2.148 1.443 - 2TET C35 59 2.452 2.084 1.638 - 2TET C36 60 2.532 1.969 1.625 - 2TET C37 61 2.629 1.940 1.721 - 2TET C38 62 2.636 2.021 1.835 - 2TET C39 63 2.548 2.130 1.854 - 2TET C40 64 2.460 2.161 1.748 - 2TET C41 65 2.557 2.219 1.977 - 2TET N2 66 2.425 2.271 2.027 - 2TET C42 67 2.647 2.337 1.944 - 2TET C43 68 2.172 2.025 1.783 - 2TET C44 69 2.110 2.022 1.905 - 2TET H20 70 1.904 2.292 1.871 - 2TET H21 71 2.018 2.298 1.646 - 2TET H22 72 2.500 2.081 1.371 - 2TET H23 73 2.323 2.040 0.963 - 2TET H24 74 2.218 2.160 1.026 - 2TET H25 75 2.206 1.985 1.087 - 2TET H26 76 2.088 2.143 1.255 - 2TET H27 77 2.029 2.172 1.451 - 2TET H28 78 2.525 1.903 1.539 - 2TET H29 79 2.694 1.853 1.712 - 2TET H30 80 2.717 2.003 1.905 - 2TET H31 81 2.392 2.246 1.750 - 2TET H32 82 2.605 2.163 2.058 - 2TET H33 83 2.344 2.272 1.965 - 2TET H34 84 2.750 2.301 1.927 - 2TET H35 85 2.662 2.405 2.028 - 2TET H36 86 2.618 2.398 1.858 - 2TET H37 87 2.247 1.949 1.764 - 2TET H38 88 2.149 1.945 1.971 - 3TET C45 89 2.406 2.297 2.162 - 3TET O5 90 2.494 2.267 2.242 - 3TET C46 91 2.282 2.353 2.220 - 3TET C47 92 2.166 2.366 2.143 - 3TET C48 93 2.054 2.431 2.186 - 3TET C49 94 2.043 2.484 2.318 - 3TET C50 95 1.921 2.553 2.360 - 3TET C51 96 1.874 2.537 2.485 - 3TET C52 97 1.770 2.627 2.529 - 3TET C53 98 1.728 2.736 2.449 - 3TET O6 99 1.641 2.820 2.508 - 3TET C54 100 1.592 2.934 2.442 - 3TET C55 101 1.772 2.745 2.319 - 3TET C56 102 1.868 2.645 2.275 - 3TET C57 103 1.914 2.433 2.585 - 3TET C58 104 1.943 2.474 2.718 - 3TET C59 105 1.982 2.384 2.817 - 3TET C60 106 1.996 2.249 2.792 - 3TET C61 107 1.970 2.206 2.655 - 3TET C62 108 1.932 2.299 2.554 - 3TET C63 109 1.986 2.061 2.626 - 3TET N3 110 2.095 2.044 2.529 - 3TET C64 111 1.855 1.996 2.575 - 3TET C65 112 2.152 2.466 2.401 - 3TET C66 113 2.274 2.405 2.349 - 3TET H39 114 2.173 2.319 2.046 - 3TET H40 115 1.977 2.431 2.109 - 3TET H41 116 1.726 2.616 2.628 - 3TET H42 117 1.524 2.996 2.501 - 3TET H43 118 1.539 2.909 2.349 - 3TET H44 119 1.683 2.988 2.411 - 3TET H45 120 1.741 2.825 2.253 - 3TET H46 121 1.913 2.660 2.177 - 3TET H47 122 1.936 2.582 2.730 - 3TET H48 123 2.001 2.424 2.916 - 3TET H49 124 2.029 2.174 2.864 - 3TET H50 125 1.924 2.261 2.453 - 3TET H51 126 2.019 2.013 2.719 - 3TET H52 127 2.087 2.088 2.437 - 3TET H53 128 1.880 1.890 2.565 - 3TET H54 129 1.818 2.036 2.481 - 3TET H55 130 1.778 2.009 2.651 - 3TET H56 131 2.150 2.517 2.496 - 3TET H57 132 2.364 2.401 2.410 - 4TET C67 133 2.201 1.956 2.551 - 4TET O7 134 2.217 1.897 2.658 - 4TET C68 135 2.300 1.924 2.442 - 4TET C69 136 2.305 1.999 2.322 - 4TET C70 137 2.382 1.955 2.210 - 4TET C71 138 2.474 1.850 2.223 - 4TET C72 139 2.549 1.788 2.117 - 4TET C73 140 2.691 1.764 2.115 - 4TET C74 141 2.756 1.692 2.009 - 4TET C75 142 2.681 1.652 1.897 - 4TET O8 143 2.729 1.588 1.787 - 4TET C76 144 2.870 1.565 1.780 - 4TET C77 145 2.539 1.680 1.902 - 4TET C78 146 2.480 1.753 2.003 - 4TET C79 147 2.786 1.821 2.224 - 4TET C80 148 2.904 1.751 2.267 - 4TET C81 149 2.982 1.815 2.365 - 4TET C82 150 2.955 1.948 2.405 - 4TET C83 151 2.846 2.019 2.351 - 4TET C84 152 2.761 1.957 2.259 - 4TET C85 153 2.832 2.159 2.389 - 4TET N4 154 2.700 2.202 2.442 - 4TET C86 155 2.867 2.257 2.281 - 4TET C87 156 2.490 1.791 2.349 - 4TET C88 157 2.404 1.826 2.452 - 4TET H58 158 2.226 2.072 2.306 - 4TET H59 159 2.384 2.010 2.116 - 4TET H60 160 2.864 1.675 2.014 - 4TET H61 161 2.913 1.506 1.862 - 4TET H62 162 2.920 1.661 1.769 - 4TET H63 163 2.889 1.513 1.685 - 4TET H64 164 2.469 1.643 1.826 - 4TET H65 165 2.371 1.763 2.012 - 4TET H66 166 2.924 1.652 2.227 - 4TET H67 167 3.060 1.752 2.408 - 4TET H68 168 3.023 1.992 2.478 - 4TET H69 169 2.685 2.018 2.211 - 4TET H70 170 2.902 2.173 2.472 - 4TET H71 171 2.625 2.209 2.373 - 4TET H72 172 2.866 2.359 2.323 - 4TET H73 173 2.793 2.248 2.201 - 4TET H74 174 2.965 2.235 2.239 - 4TET H75 175 2.563 1.714 2.370 - 4TET H76 176 2.416 1.776 2.547 - 5CAP C89 177 1.764 2.206 1.324 - 5CAP O9 178 1.682 2.168 1.436 - 5CAP H77 179 1.699 2.223 1.238 - 5CAP H78 180 1.834 2.126 1.300 - 5CAP H79 181 1.823 2.299 1.334 - 6CAP C90 182 2.541 2.388 2.808 - 6CAP C91 183 2.484 2.263 2.727 - 6CAP C92 184 2.335 2.296 2.712 - 6CAP C93 185 2.502 2.140 2.816 - 6CAP O10 186 2.537 2.241 2.591 - 6CAP C94 187 2.664 2.218 2.574 - 6CAP O11 188 2.754 2.219 2.656 - 6CAP H80 189 2.519 2.477 2.749 - 6CAP H81 190 2.649 2.379 2.823 - 6CAP H82 191 2.487 2.407 2.902 - 6CAP H83 192 2.322 2.380 2.644 - 6CAP H84 193 2.281 2.317 2.805 - 6CAP H85 194 2.289 2.213 2.658 - 6CAP H86 195 2.424 2.136 2.894 - 6CAP H87 196 2.503 2.044 2.765 - 6CAP H88 197 2.598 2.148 2.867 - 4.32143 4.32143 4.32143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148000.0 - 197 - 1TET C1 1 1.823 2.497 1.728 - 1TET O1 2 1.900 2.553 1.807 - 1TET C2 3 1.701 2.449 1.789 - 1TET C3 4 1.619 2.369 1.713 - 1TET C4 5 1.506 2.317 1.767 - 1TET C5 6 1.463 2.348 1.898 - 1TET C6 7 1.328 2.300 1.955 - 1TET C7 8 1.301 2.279 2.096 - 1TET C8 9 1.174 2.263 2.144 - 1TET C9 10 1.063 2.269 2.057 - 1TET O2 11 0.938 2.253 2.108 - 1TET C10 12 0.846 2.173 2.027 - 1TET C11 13 1.089 2.285 1.923 - 1TET C12 14 1.219 2.300 1.870 - 1TET C13 15 1.420 2.265 2.189 - 1TET C14 16 1.427 2.337 2.309 - 1TET C15 17 1.540 2.320 2.391 - 1TET C16 18 1.634 2.222 2.364 - 1TET C17 19 1.628 2.148 2.247 - 1TET C18 20 1.520 2.172 2.161 - 1TET C19 21 1.728 2.042 2.220 - 1TET N1 22 1.788 2.049 2.090 - 1TET C20 23 1.670 1.903 2.249 - 1TET C21 24 1.547 2.435 1.973 - 1TET C22 25 1.669 2.480 1.918 - 1TET H1 26 1.637 2.343 1.609 - 1TET H2 27 1.441 2.249 1.713 - 1TET H3 28 1.157 2.240 2.249 - 1TET H4 29 0.907 2.104 1.969 - 1TET H5 30 0.796 2.242 1.957 - 1TET H6 31 0.771 2.112 2.077 - 1TET H7 32 1.010 2.290 1.848 - 1TET H8 33 1.232 2.313 1.763 - 1TET H9 34 1.351 2.409 2.334 - 1TET H10 35 1.548 2.391 2.474 - 1TET H11 36 1.720 2.207 2.425 - 1TET H12 37 1.511 2.109 2.072 - 1TET H13 38 1.808 2.051 2.294 - 1TET H14 39 1.726 2.075 2.013 - 1TET H15 40 1.575 1.889 2.198 - 1TET H16 41 1.650 1.905 2.357 - 1TET H17 42 1.743 1.826 2.221 - 1TET H18 43 1.521 2.475 2.069 - 1TET H19 44 1.732 2.548 1.974 - 2TET C23 45 1.916 2.008 2.056 - 2TET O3 46 1.984 1.946 2.133 - 2TET C24 47 1.970 2.026 1.917 - 2TET C25 48 1.934 2.136 1.837 - 2TET C26 49 1.982 2.158 1.710 - 2TET C27 50 2.070 2.066 1.653 - 2TET C28 51 2.120 2.095 1.516 - 2TET C29 52 2.253 2.067 1.474 - 2TET C30 53 2.288 2.079 1.339 - 2TET C31 54 2.200 2.132 1.246 - 2TET O4 55 2.227 2.145 1.112 - 2TET C32 56 2.363 2.142 1.073 - 2TET C33 57 2.068 2.164 1.287 - 2TET C34 58 2.021 2.141 1.421 - 2TET C35 59 2.359 2.024 1.569 - 2TET C36 60 2.416 1.896 1.550 - 2TET C37 61 2.501 1.846 1.651 - 2TET C38 62 2.537 1.922 1.764 - 2TET C39 63 2.482 2.049 1.779 - 2TET C40 64 2.392 2.094 1.679 - 2TET C41 65 2.508 2.132 1.906 - 2TET N2 66 2.390 2.191 1.965 - 2TET C42 67 2.608 2.245 1.870 - 2TET C43 68 2.102 1.954 1.728 - 2TET C44 69 2.062 1.940 1.858 - 2TET H20 70 1.882 2.219 1.884 - 2TET H21 71 1.945 2.245 1.657 - 2TET H22 72 2.390 2.057 1.307 - 2TET H23 73 2.408 2.042 1.081 - 2TET H24 74 2.423 2.214 1.130 - 2TET H25 75 2.365 2.162 0.964 - 2TET H26 76 1.996 2.209 1.218 - 2TET H27 77 1.918 2.165 1.445 - 2TET H28 78 2.386 1.832 1.468 - 2TET H29 79 2.538 1.744 1.640 - 2TET H30 80 2.605 1.880 1.836 - 2TET H31 81 2.336 2.181 1.713 - 2TET H32 82 2.553 2.068 1.983 - 2TET H33 83 2.321 2.234 1.902 - 2TET H34 84 2.650 2.291 1.959 - 2TET H35 85 2.560 2.321 1.807 - 2TET H36 86 2.689 2.199 1.812 - 2TET H37 87 2.174 1.885 1.686 - 2TET H38 88 2.102 1.858 1.916 - 3TET C45 89 2.388 2.231 2.097 - 3TET O5 90 2.492 2.215 2.172 - 3TET C46 91 2.264 2.295 2.152 - 3TET C47 92 2.140 2.288 2.093 - 3TET C48 93 2.030 2.353 2.153 - 3TET C49 94 2.034 2.423 2.271 - 3TET C50 95 1.921 2.492 2.325 - 3TET C51 96 1.879 2.498 2.463 - 3TET C52 97 1.765 2.576 2.488 - 3TET C53 98 1.685 2.641 2.395 - 3TET O6 99 1.572 2.702 2.438 - 3TET C54 100 1.475 2.739 2.336 - 3TET C55 101 1.740 2.640 2.265 - 3TET C56 102 1.849 2.567 2.231 - 3TET C57 103 1.930 2.417 2.571 - 3TET C58 104 1.948 2.474 2.698 - 3TET C59 105 1.989 2.392 2.809 - 3TET C60 106 2.006 2.259 2.782 - 3TET C61 107 1.987 2.198 2.658 - 3TET C62 108 1.947 2.278 2.546 - 3TET C63 109 2.002 2.049 2.652 - 3TET N3 110 2.100 2.014 2.548 - 3TET C64 111 1.871 1.974 2.624 - 3TET C65 112 2.157 2.434 2.336 - 3TET C66 113 2.269 2.367 2.274 - 3TET H39 114 2.132 2.239 1.996 - 3TET H40 115 1.944 2.346 2.088 - 3TET H41 116 1.729 2.576 2.591 - 3TET H42 117 1.379 2.768 2.379 - 3TET H43 118 1.459 2.652 2.271 - 3TET H44 119 1.519 2.823 2.282 - 3TET H45 120 1.692 2.697 2.186 - 3TET H46 121 1.886 2.571 2.129 - 3TET H47 122 1.944 2.583 2.701 - 3TET H48 123 2.011 2.428 2.909 - 3TET H49 124 2.027 2.199 2.870 - 3TET H50 125 1.936 2.233 2.448 - 3TET H51 126 2.037 2.009 2.748 - 3TET H52 127 2.057 2.000 2.456 - 3TET H53 128 1.795 1.997 2.699 - 3TET H54 129 1.885 1.866 2.624 - 3TET H55 130 1.834 1.997 2.523 - 3TET H56 131 2.162 2.487 2.430 - 3TET H57 132 2.361 2.372 2.332 - 4TET C67 133 2.226 1.970 2.571 - 4TET O7 134 2.263 1.970 2.689 - 4TET C68 135 2.317 1.925 2.463 - 4TET C69 136 2.283 1.945 2.329 - 4TET C70 137 2.362 1.896 2.229 - 4TET C71 138 2.482 1.820 2.248 - 4TET C72 139 2.550 1.760 2.143 - 4TET C73 140 2.693 1.770 2.126 - 4TET C74 141 2.753 1.703 2.020 - 4TET C75 142 2.675 1.626 1.935 - 4TET O8 143 2.729 1.563 1.823 - 4TET C76 144 2.840 1.479 1.858 - 4TET C77 145 2.540 1.614 1.949 - 4TET C78 146 2.475 1.692 2.046 - 4TET C79 147 2.780 1.845 2.220 - 4TET C80 148 2.897 1.795 2.270 - 4TET C81 149 2.987 1.871 2.350 - 4TET C82 150 2.951 1.998 2.392 - 4TET C83 151 2.832 2.057 2.340 - 4TET C84 152 2.750 1.976 2.251 - 4TET C85 153 2.805 2.203 2.373 - 4TET N4 154 2.668 2.228 2.413 - 4TET C86 155 2.847 2.287 2.246 - 4TET C87 156 2.526 1.804 2.383 - 4TET C88 157 2.436 1.857 2.488 - 4TET H58 158 2.193 1.999 2.303 - 4TET H59 159 2.336 1.917 2.126 - 4TET H60 160 2.858 1.718 2.000 - 4TET H61 161 2.841 1.395 1.788 - 4TET H62 162 2.852 1.446 1.962 - 4TET H63 163 2.926 1.545 1.846 - 4TET H64 164 2.486 1.554 1.877 - 4TET H65 165 2.368 1.684 2.063 - 4TET H66 166 2.924 1.690 2.261 - 4TET H67 167 3.079 1.832 2.395 - 4TET H68 168 3.018 2.057 2.453 - 4TET H69 169 2.655 2.017 2.217 - 4TET H70 170 2.876 2.234 2.450 - 4TET H71 171 2.596 2.233 2.341 - 4TET H72 172 2.822 2.391 2.266 - 4TET H73 173 2.792 2.244 2.161 - 4TET H74 174 2.955 2.276 2.229 - 4TET H75 175 2.616 1.749 2.407 - 4TET H76 176 2.471 1.840 2.590 - 5CAP C89 177 1.970 2.516 1.543 - 5CAP O9 178 1.841 2.477 1.595 - 5CAP H77 179 2.056 2.471 1.594 - 5CAP H78 180 1.988 2.623 1.547 - 5CAP H79 181 1.980 2.486 1.438 - 6CAP C90 182 2.560 2.485 2.733 - 6CAP C91 183 2.467 2.370 2.685 - 6CAP C92 184 2.325 2.431 2.662 - 6CAP C93 185 2.453 2.269 2.791 - 6CAP O10 186 2.513 2.306 2.560 - 6CAP C94 187 2.637 2.263 2.543 - 6CAP O11 188 2.721 2.242 2.627 - 6CAP H80 189 2.642 2.452 2.798 - 6CAP H81 190 2.505 2.561 2.789 - 6CAP H82 191 2.611 2.529 2.647 - 6CAP H83 192 2.333 2.521 2.600 - 6CAP H84 193 2.285 2.465 2.758 - 6CAP H85 194 2.255 2.357 2.621 - 6CAP H86 195 2.384 2.190 2.761 - 6CAP H87 196 2.551 2.225 2.806 - 6CAP H88 197 2.414 2.322 2.879 - 4.33147 4.33147 4.33147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 173800.0 - 197 - 1TET C1 1 1.679 2.551 1.565 - 1TET O1 2 1.735 2.534 1.461 - 1TET C2 3 1.588 2.439 1.611 - 1TET C3 4 1.583 2.305 1.556 - 1TET C4 5 1.478 2.219 1.603 - 1TET C5 6 1.389 2.254 1.702 - 1TET C6 7 1.284 2.156 1.739 - 1TET C7 8 1.254 2.125 1.876 - 1TET C8 9 1.153 2.030 1.905 - 1TET C9 10 1.080 1.968 1.799 - 1TET O2 11 0.989 1.870 1.821 - 1TET C10 12 0.989 1.789 1.941 - 1TET C11 13 1.106 2.014 1.670 - 1TET C12 14 1.208 2.105 1.643 - 1TET C13 15 1.315 2.185 1.992 - 1TET C14 16 1.245 2.255 2.092 - 1TET C15 17 1.304 2.309 2.205 - 1TET C16 18 1.441 2.297 2.218 - 1TET C17 19 1.518 2.229 2.118 - 1TET C18 20 1.451 2.171 2.015 - 1TET C19 21 1.667 2.225 2.131 - 1TET N1 22 1.738 2.231 2.007 - 1TET C20 23 1.702 2.095 2.201 - 1TET C21 24 1.397 2.382 1.756 - 1TET C22 25 1.495 2.471 1.713 - 1TET H1 26 1.644 2.287 1.469 - 1TET H2 27 1.474 2.121 1.557 - 1TET H3 28 1.128 2.011 2.010 - 1TET H4 29 1.089 1.786 1.982 - 1TET H5 30 0.952 1.689 1.915 - 1TET H6 31 0.919 1.833 2.014 - 1TET H7 32 1.045 1.973 1.590 - 1TET H8 33 1.218 2.130 1.538 - 1TET H9 34 1.138 2.259 2.075 - 1TET H10 35 1.246 2.355 2.285 - 1TET H11 36 1.490 2.342 2.304 - 1TET H12 37 1.509 2.129 1.935 - 1TET H13 38 1.700 2.307 2.196 - 1TET H14 39 1.750 2.139 1.962 - 1TET H15 40 1.651 2.013 2.150 - 1TET H16 41 1.673 2.088 2.308 - 1TET H17 42 1.810 2.079 2.195 - 1TET H18 43 1.338 2.418 1.839 - 1TET H19 44 1.493 2.572 1.753 - 2TET C23 45 1.804 2.341 1.951 - 2TET O3 46 1.806 2.446 2.012 - 2TET C24 47 1.886 2.317 1.826 - 2TET C25 48 1.935 2.425 1.743 - 2TET C26 49 2.000 2.405 1.624 - 2TET C27 50 2.017 2.274 1.573 - 2TET C28 51 2.079 2.253 1.442 - 2TET C29 52 2.177 2.149 1.412 - 2TET C30 53 2.211 2.135 1.279 - 2TET C31 54 2.164 2.216 1.178 - 2TET O4 55 2.223 2.208 1.055 - 2TET C32 56 2.179 2.086 0.991 - 2TET C33 57 2.080 2.319 1.207 - 2TET C34 58 2.038 2.338 1.342 - 2TET C35 59 2.240 2.062 1.514 - 2TET C36 60 2.235 1.925 1.504 - 2TET C37 61 2.294 1.850 1.607 - 2TET C38 62 2.367 1.909 1.712 - 2TET C39 63 2.371 2.047 1.721 - 2TET C40 64 2.304 2.122 1.624 - 2TET C41 65 2.445 2.119 1.835 - 2TET N2 66 2.335 2.167 1.926 - 2TET C42 67 2.544 2.236 1.807 - 2TET C43 68 1.979 2.168 1.655 - 2TET C44 69 1.907 2.189 1.773 - 2TET H20 70 1.921 2.523 1.787 - 2TET H21 71 2.043 2.485 1.566 - 2TET H22 72 2.285 2.058 1.255 - 2TET H23 73 2.074 2.067 0.967 - 2TET H24 74 2.224 1.997 1.036 - 2TET H25 75 2.229 2.096 0.894 - 2TET H26 76 2.045 2.384 1.126 - 2TET H27 77 1.969 2.422 1.356 - 2TET H28 78 2.197 1.872 1.417 - 2TET H29 79 2.290 1.742 1.596 - 2TET H30 80 2.416 1.845 1.785 - 2TET H31 81 2.314 2.230 1.624 - 2TET H32 82 2.502 2.041 1.886 - 2TET H33 83 2.315 2.267 1.931 - 2TET H34 84 2.594 2.217 1.712 - 2TET H35 85 2.618 2.248 1.887 - 2TET H36 86 2.493 2.330 1.788 - 2TET H37 87 1.991 2.068 1.615 - 2TET H38 88 1.867 2.099 1.819 - 3TET C45 89 2.277 2.084 2.019 - 3TET O5 90 2.299 1.969 2.015 - 3TET C46 91 2.187 2.132 2.127 - 3TET C47 92 2.165 2.053 2.237 - 3TET C48 93 2.081 2.099 2.341 - 3TET C49 94 2.020 2.228 2.334 - 3TET C50 95 1.937 2.277 2.444 - 3TET C51 96 1.945 2.407 2.502 - 3TET C52 97 1.851 2.440 2.606 - 3TET C53 98 1.764 2.349 2.659 - 3TET O6 99 1.687 2.393 2.764 - 3TET C54 100 1.722 2.341 2.893 - 3TET C55 101 1.757 2.221 2.609 - 3TET C56 102 1.846 2.183 2.503 - 3TET C57 103 2.035 2.508 2.463 - 3TET C58 104 1.990 2.635 2.429 - 3TET C59 105 2.076 2.728 2.372 - 3TET C60 106 2.216 2.701 2.365 - 3TET C61 107 2.266 2.576 2.400 - 3TET C62 108 2.177 2.481 2.446 - 3TET C63 109 2.414 2.551 2.403 - 3TET N3 110 2.448 2.408 2.403 - 3TET C64 111 2.483 2.603 2.530 - 3TET C65 112 2.036 2.301 2.214 - 3TET C66 113 2.117 2.256 2.113 - 3TET H39 114 2.208 1.955 2.253 - 3TET H40 115 2.069 2.034 2.427 - 3TET H41 116 1.847 2.542 2.644 - 3TET H42 117 1.633 2.362 2.954 - 3TET H43 118 1.807 2.394 2.937 - 3TET H44 119 1.736 2.233 2.894 - 3TET H45 120 1.681 2.158 2.655 - 3TET H46 121 1.838 2.079 2.474 - 3TET H47 122 1.889 2.668 2.446 - 3TET H48 123 2.046 2.827 2.339 - 3TET H49 124 2.273 2.788 2.334 - 3TET H50 125 2.214 2.382 2.469 - 3TET H51 126 2.463 2.605 2.322 - 3TET H52 127 2.479 2.363 2.488 - 3TET H53 128 2.473 2.712 2.538 - 3TET H54 129 2.590 2.580 2.528 - 3TET H55 130 2.441 2.562 2.622 - 3TET H56 131 1.984 2.396 2.206 - 3TET H57 132 2.135 2.319 2.026 - 4TET C67 133 2.489 2.346 2.286 - 4TET O7 134 2.494 2.410 2.186 - 4TET C68 135 2.513 2.193 2.285 - 4TET C69 136 2.573 2.137 2.177 - 4TET C70 137 2.608 2.002 2.167 - 4TET C71 138 2.558 1.916 2.266 - 4TET C72 139 2.567 1.771 2.251 - 4TET C73 140 2.596 1.678 2.349 - 4TET C74 141 2.597 1.538 2.321 - 4TET C75 142 2.565 1.491 2.194 - 4TET O8 143 2.570 1.354 2.183 - 4TET C76 144 2.457 1.292 2.122 - 4TET C77 145 2.541 1.583 2.098 - 4TET C78 146 2.533 1.720 2.118 - 4TET C79 147 2.645 1.718 2.484 - 4TET C80 148 2.608 1.650 2.600 - 4TET C81 149 2.654 1.691 2.720 - 4TET C82 150 2.728 1.809 2.733 - 4TET C83 151 2.770 1.880 2.620 - 4TET C84 152 2.731 1.832 2.497 - 4TET C85 153 2.841 2.016 2.632 - 4TET N4 154 2.747 2.112 2.583 - 4TET C86 155 2.969 2.027 2.555 - 4TET C87 156 2.488 1.973 2.373 - 4TET C88 157 2.462 2.110 2.382 - 4TET H58 158 2.609 2.201 2.097 - 4TET H59 159 2.650 1.965 2.073 - 4TET H60 160 2.633 1.461 2.389 - 4TET H61 161 2.450 1.293 2.013 - 4TET H62 162 2.359 1.333 2.148 - 4TET H63 163 2.468 1.185 2.146 - 4TET H64 164 2.518 1.542 2.000 - 4TET H65 165 2.504 1.786 2.037 - 4TET H66 166 2.547 1.561 2.588 - 4TET H67 167 2.636 1.633 2.810 - 4TET H68 168 2.765 1.831 2.834 - 4TET H69 169 2.761 1.888 2.409 - 4TET H70 170 2.869 2.033 2.737 - 4TET H71 171 2.707 2.098 2.491 - 4TET H72 172 3.044 1.980 2.619 - 4TET H73 173 3.001 2.131 2.547 - 4TET H74 174 2.955 1.981 2.456 - 4TET H75 175 2.444 1.907 2.447 - 4TET H76 176 2.402 2.150 2.464 - 5CAP C89 177 1.775 2.767 1.602 - 5CAP O9 178 1.682 2.665 1.640 - 5CAP H77 179 1.769 2.852 1.669 - 5CAP H78 180 1.747 2.797 1.501 - 5CAP H79 181 1.874 2.722 1.606 - 6CAP C90 182 2.507 2.315 2.887 - 6CAP C91 183 2.658 2.317 2.880 - 6CAP C92 184 2.711 2.275 3.015 - 6CAP C93 185 2.701 2.456 2.843 - 6CAP O10 186 2.714 2.212 2.795 - 6CAP C94 187 2.686 2.208 2.660 - 6CAP O11 188 2.603 2.280 2.602 - 6CAP H80 189 2.464 2.220 2.922 - 6CAP H81 190 2.463 2.334 2.789 - 6CAP H82 191 2.465 2.385 2.960 - 6CAP H83 192 2.817 2.301 3.019 - 6CAP H84 193 2.697 2.168 3.031 - 6CAP H85 194 2.660 2.322 3.099 - 6CAP H86 195 2.809 2.463 2.857 - 6CAP H87 196 2.684 2.477 2.737 - 6CAP H88 197 2.643 2.531 2.899 - 4.32328 4.32328 4.32328 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174200.0 - 197 - 1TET C1 1 1.685 2.538 1.679 - 1TET O1 2 1.755 2.532 1.578 - 1TET C2 3 1.586 2.429 1.707 - 1TET C3 4 1.595 2.311 1.635 - 1TET C4 5 1.500 2.216 1.657 - 1TET C5 6 1.393 2.228 1.745 - 1TET C6 7 1.293 2.121 1.767 - 1TET C7 8 1.256 2.079 1.901 - 1TET C8 9 1.148 1.993 1.915 - 1TET C9 10 1.077 1.943 1.801 - 1TET O2 11 0.978 1.851 1.826 - 1TET C10 12 0.893 1.816 1.719 - 1TET C11 13 1.116 1.984 1.675 - 1TET C12 14 1.218 2.076 1.651 - 1TET C13 15 1.324 2.125 2.019 - 1TET C14 16 1.254 2.195 2.112 - 1TET C15 17 1.323 2.247 2.219 - 1TET C16 18 1.463 2.247 2.222 - 1TET C17 19 1.540 2.161 2.136 - 1TET C18 20 1.463 2.105 2.030 - 1TET C19 21 1.683 2.139 2.152 - 1TET N1 22 1.756 2.147 2.026 - 1TET C20 23 1.717 1.997 2.192 - 1TET C21 24 1.380 2.352 1.809 - 1TET C22 25 1.473 2.452 1.787 - 1TET H1 26 1.677 2.289 1.567 - 1TET H2 27 1.493 2.125 1.598 - 1TET H3 28 1.121 1.960 2.015 - 1TET H4 29 0.817 1.746 1.753 - 1TET H5 30 0.947 1.768 1.636 - 1TET H6 31 0.833 1.904 1.693 - 1TET H7 32 1.072 1.940 1.585 - 1TET H8 33 1.248 2.111 1.553 - 1TET H9 34 1.149 2.217 2.109 - 1TET H10 35 1.269 2.294 2.301 - 1TET H11 36 1.519 2.291 2.303 - 1TET H12 37 1.520 2.053 1.953 - 1TET H13 38 1.726 2.211 2.223 - 1TET H14 39 1.772 2.059 1.977 - 1TET H15 40 1.684 1.923 2.119 - 1TET H16 41 1.683 1.976 2.294 - 1TET H17 42 1.826 1.995 2.200 - 1TET H18 43 1.291 2.373 1.869 - 1TET H19 44 1.457 2.546 1.840 - 2TET C23 45 1.817 2.261 1.977 - 2TET O3 46 1.784 2.362 2.039 - 2TET C24 47 1.884 2.266 1.849 - 2TET C25 48 1.943 2.393 1.803 - 2TET C26 49 2.009 2.392 1.678 - 2TET C27 50 2.014 2.280 1.596 - 2TET C28 51 2.064 2.287 1.459 - 2TET C29 52 2.151 2.194 1.394 - 2TET C30 53 2.183 2.214 1.262 - 2TET C31 54 2.138 2.321 1.186 - 2TET O4 55 2.193 2.335 1.060 - 2TET C32 56 2.179 2.460 0.993 - 2TET C33 57 2.054 2.413 1.252 - 2TET C34 58 2.027 2.398 1.388 - 2TET C35 59 2.221 2.086 1.472 - 2TET C36 60 2.227 1.954 1.421 - 2TET C37 61 2.301 1.860 1.484 - 2TET C38 62 2.367 1.892 1.598 - 2TET C39 63 2.361 2.021 1.659 - 2TET C40 64 2.288 2.123 1.587 - 2TET C41 65 2.439 2.053 1.787 - 2TET N2 66 2.340 2.116 1.877 - 2TET C42 67 2.547 2.161 1.771 - 2TET C43 68 1.954 2.165 1.643 - 2TET C44 69 1.895 2.152 1.772 - 2TET H20 70 1.943 2.483 1.864 - 2TET H21 71 2.053 2.484 1.640 - 2TET H22 72 2.259 2.150 1.217 - 2TET H23 73 2.235 2.529 1.057 - 2TET H24 74 2.076 2.491 0.976 - 2TET H25 75 2.231 2.457 0.898 - 2TET H26 76 2.009 2.501 1.208 - 2TET H27 77 1.974 2.479 1.435 - 2TET H28 78 2.167 1.925 1.335 - 2TET H29 79 2.302 1.758 1.448 - 2TET H30 80 2.424 1.819 1.656 - 2TET H31 81 2.279 2.225 1.624 - 2TET H32 82 2.479 1.962 1.834 - 2TET H33 83 2.341 2.218 1.885 - 2TET H34 84 2.594 2.144 1.673 - 2TET H35 85 2.621 2.158 1.853 - 2TET H36 86 2.506 2.261 1.774 - 2TET H37 87 1.950 2.078 1.577 - 2TET H38 88 1.854 2.058 1.806 - 3TET C45 89 2.277 2.046 1.971 - 3TET O5 90 2.279 1.919 1.976 - 3TET C46 91 2.197 2.118 2.075 - 3TET C47 92 2.189 2.058 2.205 - 3TET C48 93 2.117 2.117 2.311 - 3TET C49 94 2.061 2.239 2.294 - 3TET C50 95 1.981 2.304 2.408 - 3TET C51 96 1.991 2.438 2.461 - 3TET C52 97 1.891 2.484 2.550 - 3TET C53 98 1.784 2.408 2.597 - 3TET O6 99 1.694 2.466 2.683 - 3TET C54 100 1.600 2.374 2.748 - 3TET C55 101 1.772 2.279 2.533 - 3TET C56 102 1.872 2.229 2.451 - 3TET C57 103 2.092 2.530 2.417 - 3TET C58 104 2.059 2.663 2.382 - 3TET C59 105 2.160 2.753 2.352 - 3TET C60 106 2.295 2.709 2.344 - 3TET C61 107 2.325 2.583 2.384 - 3TET C62 108 2.221 2.487 2.417 - 3TET C63 109 2.472 2.546 2.397 - 3TET N3 110 2.499 2.405 2.400 - 3TET C64 111 2.536 2.604 2.529 - 3TET C65 112 2.075 2.309 2.172 - 3TET C66 113 2.141 2.246 2.063 - 3TET H39 114 2.234 1.960 2.219 - 3TET H40 115 2.100 2.067 2.406 - 3TET H41 116 1.893 2.586 2.587 - 3TET H42 117 1.518 2.340 2.685 - 3TET H43 118 1.550 2.429 2.829 - 3TET H44 119 1.649 2.284 2.786 - 3TET H45 120 1.692 2.210 2.560 - 3TET H46 121 1.860 2.128 2.415 - 3TET H47 122 1.957 2.698 2.384 - 3TET H48 123 2.141 2.860 2.344 - 3TET H49 124 2.373 2.780 2.318 - 3TET H50 125 2.251 2.390 2.454 - 3TET H51 126 2.529 2.595 2.319 - 3TET H52 127 2.527 2.367 2.491 - 3TET H53 128 2.473 2.575 2.614 - 3TET H54 129 2.541 2.713 2.538 - 3TET H55 130 2.638 2.567 2.537 - 3TET H56 131 2.028 2.407 2.173 - 3TET H57 132 2.137 2.299 1.969 - 4TET C67 133 2.509 2.328 2.288 - 4TET O7 134 2.494 2.386 2.181 - 4TET C68 135 2.510 2.177 2.294 - 4TET C69 136 2.547 2.103 2.181 - 4TET C70 137 2.549 1.962 2.191 - 4TET C71 138 2.501 1.895 2.303 - 4TET C72 139 2.499 1.747 2.297 - 4TET C73 140 2.550 1.659 2.400 - 4TET C74 141 2.522 1.520 2.390 - 4TET C75 142 2.444 1.460 2.290 - 4TET O8 143 2.418 1.327 2.299 - 4TET C76 144 2.331 1.264 2.201 - 4TET C77 145 2.394 1.548 2.193 - 4TET C78 146 2.418 1.684 2.193 - 4TET C79 147 2.623 1.706 2.526 - 4TET C80 148 2.599 1.651 2.652 - 4TET C81 149 2.650 1.694 2.772 - 4TET C82 150 2.734 1.811 2.772 - 4TET C83 151 2.764 1.869 2.649 - 4TET C84 152 2.709 1.816 2.526 - 4TET C85 153 2.856 1.992 2.639 - 4TET N4 154 2.773 2.103 2.592 - 4TET C86 155 2.974 1.977 2.541 - 4TET C87 156 2.459 1.970 2.412 - 4TET C88 157 2.469 2.106 2.408 - 4TET H58 158 2.577 2.155 2.090 - 4TET H59 159 2.582 1.908 2.103 - 4TET H60 160 2.563 1.458 2.469 - 4TET H61 161 2.380 1.256 2.104 - 4TET H62 162 2.236 1.318 2.185 - 4TET H63 163 2.308 1.161 2.230 - 4TET H64 164 2.333 1.514 2.109 - 4TET H65 165 2.375 1.751 2.119 - 4TET H66 166 2.535 1.564 2.663 - 4TET H67 167 2.630 1.643 2.865 - 4TET H68 168 2.763 1.852 2.868 - 4TET H69 169 2.726 1.871 2.434 - 4TET H70 170 2.891 2.022 2.739 - 4TET H71 171 2.713 2.080 2.512 - 4TET H72 172 3.015 1.876 2.555 - 4TET H73 173 3.051 2.054 2.551 - 4TET H74 174 2.940 1.976 2.437 - 4TET H75 175 2.419 1.917 2.498 - 4TET H76 176 2.433 2.161 2.494 - 5CAP C89 177 1.778 2.745 1.753 - 5CAP O9 178 1.680 2.643 1.766 - 5CAP H77 179 1.882 2.708 1.752 - 5CAP H78 180 1.775 2.815 1.836 - 5CAP H79 181 1.753 2.798 1.660 - 6CAP C90 182 2.574 2.339 2.894 - 6CAP C91 183 2.731 2.327 2.878 - 6CAP C92 184 2.792 2.308 3.023 - 6CAP C93 185 2.783 2.468 2.823 - 6CAP O10 186 2.769 2.220 2.794 - 6CAP C94 187 2.734 2.211 2.660 - 6CAP O11 188 2.661 2.290 2.600 - 6CAP H80 189 2.530 2.367 2.798 - 6CAP H81 190 2.557 2.420 2.967 - 6CAP H82 191 2.530 2.244 2.926 - 6CAP H83 192 2.765 2.214 3.070 - 6CAP H84 193 2.756 2.396 3.076 - 6CAP H85 194 2.901 2.315 3.016 - 6CAP H86 195 2.772 2.486 2.715 - 6CAP H87 196 2.720 2.538 2.877 - 6CAP H88 197 2.887 2.485 2.851 - 4.32720 4.32720 4.32720 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 175600.0 - 197 - 1TET C1 1 1.156 2.377 1.680 - 1TET O1 2 1.225 2.478 1.686 - 1TET C2 3 1.217 2.248 1.730 - 1TET C3 4 1.350 2.232 1.769 - 1TET C4 5 1.409 2.104 1.798 - 1TET C5 6 1.327 1.988 1.784 - 1TET C6 7 1.378 1.854 1.817 - 1TET C7 8 1.456 1.826 1.932 - 1TET C8 9 1.503 1.695 1.949 - 1TET C9 10 1.478 1.586 1.860 - 1TET O2 11 1.525 1.462 1.894 - 1TET C10 12 1.556 1.374 1.789 - 1TET C11 13 1.397 1.622 1.749 - 1TET C12 14 1.350 1.752 1.727 - 1TET C13 15 1.495 1.927 2.038 - 1TET C14 16 1.396 1.986 2.113 - 1TET C15 17 1.434 2.073 2.219 - 1TET C16 18 1.568 2.092 2.258 - 1TET C17 19 1.666 2.019 2.182 - 1TET C18 20 1.626 1.942 2.073 - 1TET C19 21 1.810 2.033 2.217 - 1TET N1 22 1.880 2.079 2.099 - 1TET C20 23 1.861 1.900 2.267 - 1TET C21 24 1.192 2.005 1.754 - 1TET C22 25 1.139 2.134 1.728 - 1TET H1 26 1.416 2.317 1.784 - 1TET H2 27 1.516 2.102 1.819 - 1TET H3 28 1.559 1.687 2.041 - 1TET H4 29 1.562 1.275 1.836 - 1TET H5 30 1.641 1.409 1.732 - 1TET H6 31 1.470 1.365 1.721 - 1TET H7 32 1.369 1.554 1.669 - 1TET H8 33 1.283 1.767 1.643 - 1TET H9 34 1.291 1.961 2.102 - 1TET H10 35 1.353 2.107 2.283 - 1TET H11 36 1.589 2.158 2.342 - 1TET H12 37 1.702 1.892 2.014 - 1TET H13 38 1.832 2.107 2.294 - 1TET H14 39 1.875 2.017 2.018 - 1TET H15 40 1.859 1.828 2.185 - 1TET H16 41 1.789 1.876 2.344 - 1TET H17 42 1.965 1.905 2.303 - 1TET H18 43 1.128 1.917 1.751 - 1TET H19 44 1.035 2.137 1.701 - 2TET C23 45 1.934 2.204 2.089 - 2TET O3 46 1.925 2.288 2.181 - 2TET C24 47 2.014 2.229 1.964 - 2TET C25 48 2.034 2.360 1.916 - 2TET C26 49 2.110 2.380 1.801 - 2TET C27 50 2.162 2.278 1.727 - 2TET C28 51 2.232 2.308 1.596 - 2TET C29 52 2.353 2.253 1.570 - 2TET C30 53 2.410 2.291 1.445 - 2TET C31 54 2.348 2.373 1.352 - 2TET O4 55 2.414 2.401 1.237 - 2TET C32 56 2.348 2.375 1.114 - 2TET C33 57 2.223 2.425 1.380 - 2TET C34 58 2.171 2.395 1.506 - 2TET C35 59 2.436 2.164 1.662 - 2TET C36 60 2.483 2.045 1.614 - 2TET C37 61 2.554 1.958 1.697 - 2TET C38 62 2.573 1.994 1.831 - 2TET C39 63 2.534 2.121 1.882 - 2TET C40 64 2.460 2.205 1.794 - 2TET C41 65 2.585 2.172 2.017 - 2TET N2 66 2.496 2.279 2.071 - 2TET C42 67 2.720 2.229 1.998 - 2TET C43 68 2.143 2.144 1.769 - 2TET C44 69 2.072 2.126 1.890 - 2TET H20 70 2.008 2.449 1.972 - 2TET H21 71 2.130 2.482 1.775 - 2TET H22 72 2.514 2.267 1.429 - 2TET H23 73 2.297 2.279 1.124 - 2TET H24 74 2.428 2.373 1.041 - 2TET H25 75 2.274 2.452 1.084 - 2TET H26 76 2.185 2.498 1.309 - 2TET H27 77 2.077 2.439 1.538 - 2TET H28 78 2.463 2.011 1.513 - 2TET H29 79 2.586 1.861 1.660 - 2TET H30 80 2.630 1.930 1.898 - 2TET H31 81 2.422 2.303 1.821 - 2TET H32 82 2.580 2.090 2.090 - 2TET H33 83 2.431 2.317 2.004 - 2TET H34 84 2.714 2.305 1.919 - 2TET H35 85 2.788 2.153 1.958 - 2TET H36 86 2.751 2.270 2.095 - 2TET H37 87 2.192 2.065 1.714 - 2TET H38 88 2.067 2.024 1.927 - 3TET C45 89 2.477 2.309 2.200 - 3TET O5 90 2.532 2.238 2.286 - 3TET C46 91 2.386 2.418 2.237 - 3TET C47 92 2.311 2.479 2.141 - 3TET C48 93 2.236 2.591 2.176 - 3TET C49 94 2.219 2.634 2.308 - 3TET C50 95 2.132 2.746 2.334 - 3TET C51 96 2.055 2.758 2.451 - 3TET C52 97 1.981 2.878 2.475 - 3TET C53 98 1.999 2.995 2.399 - 3TET O6 99 1.934 3.110 2.439 - 3TET C54 100 1.999 3.237 2.414 - 3TET C55 101 2.075 2.982 2.280 - 3TET C56 102 2.130 2.858 2.245 - 3TET C57 103 2.034 2.649 2.556 - 3TET C58 104 2.060 2.677 2.691 - 3TET C59 105 2.054 2.578 2.788 - 3TET C60 106 2.023 2.448 2.749 - 3TET C61 107 1.995 2.420 2.611 - 3TET C62 108 1.999 2.517 2.516 - 3TET C63 109 1.949 2.278 2.577 - 3TET N3 110 2.030 2.213 2.479 - 3TET C64 111 1.811 2.285 2.516 - 3TET C65 112 2.295 2.567 2.406 - 3TET C66 113 2.376 2.460 2.373 - 3TET H39 114 2.317 2.452 2.036 - 3TET H40 115 2.182 2.638 2.094 - 3TET H41 116 1.920 2.894 2.564 - 3TET H42 117 2.032 3.281 2.509 - 3TET H43 118 1.928 3.309 2.373 - 3TET H44 119 2.081 3.226 2.343 - 3TET H45 120 2.091 3.074 2.223 - 3TET H46 121 2.188 2.850 2.154 - 3TET H47 122 2.081 2.778 2.722 - 3TET H48 123 2.068 2.602 2.892 - 3TET H49 124 2.025 2.366 2.821 - 3TET H50 125 1.973 2.494 2.414 - 3TET H51 126 1.944 2.220 2.670 - 3TET H52 127 2.032 2.254 2.387 - 3TET H53 128 1.805 2.345 2.425 - 3TET H54 129 1.740 2.330 2.587 - 3TET H55 130 1.772 2.186 2.486 - 3TET H56 131 2.292 2.596 2.510 - 3TET H57 132 2.425 2.402 2.451 - 4TET C67 133 2.114 2.109 2.504 - 4TET O7 134 2.123 2.058 2.614 - 4TET C68 135 2.204 2.052 2.406 - 4TET C69 136 2.202 2.096 2.272 - 4TET C70 137 2.271 2.019 2.171 - 4TET C71 138 2.348 1.903 2.203 - 4TET C72 139 2.399 1.809 2.101 - 4TET C73 140 2.519 1.731 2.110 - 4TET C74 141 2.554 1.655 1.997 - 4TET C75 142 2.479 1.653 1.882 - 4TET O8 143 2.525 1.583 1.773 - 4TET C76 144 2.445 1.570 1.655 - 4TET C77 145 2.352 1.721 1.880 - 4TET C78 146 2.313 1.796 1.991 - 4TET C79 147 2.609 1.729 2.228 - 4TET C80 148 2.646 1.610 2.287 - 4TET C81 149 2.719 1.609 2.403 - 4TET C82 150 2.758 1.726 2.464 - 4TET C83 151 2.718 1.851 2.411 - 4TET C84 152 2.643 1.851 2.293 - 4TET C85 153 2.762 1.986 2.471 - 4TET N4 154 2.648 2.070 2.514 - 4TET C86 155 2.846 2.069 2.376 - 4TET C87 156 2.353 1.871 2.340 - 4TET C88 157 2.287 1.938 2.432 - 4TET H58 158 2.154 2.188 2.241 - 4TET H59 159 2.265 2.050 2.067 - 4TET H60 160 2.652 1.610 2.007 - 4TET H61 161 2.506 1.528 1.574 - 4TET H62 162 2.410 1.664 1.611 - 4TET H63 163 2.365 1.498 1.673 - 4TET H64 164 2.288 1.708 1.793 - 4TET H65 165 2.221 1.852 1.982 - 4TET H66 166 2.625 1.518 2.233 - 4TET H67 167 2.749 1.514 2.447 - 4TET H68 168 2.813 1.715 2.558 - 4TET H69 169 2.610 1.942 2.246 - 4TET H70 170 2.821 1.965 2.559 - 4TET H71 171 2.590 2.112 2.440 - 4TET H72 172 2.788 2.097 2.288 - 4TET H73 173 2.931 2.012 2.337 - 4TET H74 174 2.887 2.161 2.418 - 4TET H75 175 2.399 1.778 2.371 - 4TET H76 176 2.286 1.893 2.531 - 5CAP C89 177 0.961 2.504 1.642 - 5CAP O9 178 1.025 2.376 1.638 - 5CAP H77 179 1.013 2.574 1.576 - 5CAP H78 180 0.966 2.544 1.744 - 5CAP H79 181 0.855 2.499 1.613 - 6CAP C90 182 2.398 2.135 2.851 - 6CAP C91 183 2.463 2.247 2.773 - 6CAP C92 184 2.568 2.319 2.862 - 6CAP C93 185 2.358 2.348 2.737 - 6CAP O10 186 2.519 2.208 2.642 - 6CAP C94 187 2.612 2.109 2.638 - 6CAP O11 188 2.674 2.062 2.735 - 6CAP H80 189 2.331 2.170 2.931 - 6CAP H81 190 2.477 2.076 2.899 - 6CAP H82 191 2.341 2.069 2.785 - 6CAP H83 192 2.546 2.302 2.967 - 6CAP H84 193 2.565 2.426 2.843 - 6CAP H85 194 2.671 2.286 2.840 - 6CAP H86 195 2.303 2.391 2.822 - 6CAP H87 196 2.406 2.426 2.677 - 6CAP H88 197 2.285 2.306 2.667 - 4.33195 4.33195 4.33195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 181200.0 - 197 - 1TET C1 1 1.995 2.487 1.871 - 1TET O1 2 2.075 2.417 1.807 - 1TET C2 3 1.848 2.467 1.856 - 1TET C3 4 1.794 2.379 1.757 - 1TET C4 5 1.655 2.351 1.756 - 1TET C5 6 1.570 2.413 1.848 - 1TET C6 7 1.424 2.373 1.848 - 1TET C7 8 1.349 2.339 1.965 - 1TET C8 9 1.209 2.318 1.956 - 1TET C9 10 1.142 2.333 1.833 - 1TET O2 11 1.004 2.326 1.815 - 1TET C10 12 0.912 2.348 1.926 - 1TET C11 13 1.213 2.370 1.719 - 1TET C12 14 1.356 2.383 1.724 - 1TET C13 15 1.417 2.318 2.094 - 1TET C14 16 1.381 2.387 2.202 - 1TET C15 17 1.440 2.361 2.328 - 1TET C16 18 1.535 2.262 2.344 - 1TET C17 19 1.571 2.188 2.235 - 1TET C18 20 1.517 2.216 2.106 - 1TET C19 21 1.661 2.068 2.253 - 1TET N1 22 1.738 2.049 2.131 - 1TET C20 23 1.567 1.947 2.271 - 1TET C21 24 1.623 2.502 1.943 - 1TET C22 25 1.758 2.530 1.942 - 1TET H1 26 1.858 2.331 1.684 - 1TET H2 27 1.617 2.288 1.677 - 1TET H3 28 1.160 2.280 2.044 - 1TET H4 29 0.885 2.251 1.970 - 1TET H5 30 0.825 2.405 1.892 - 1TET H6 31 0.957 2.407 2.007 - 1TET H7 32 1.152 2.381 1.630 - 1TET H8 33 1.413 2.411 1.636 - 1TET H9 34 1.309 2.468 2.194 - 1TET H10 35 1.420 2.426 2.413 - 1TET H11 36 1.586 2.248 2.439 - 1TET H12 37 1.543 2.159 2.017 - 1TET H13 38 1.725 2.068 2.342 - 1TET H14 39 1.682 2.044 2.045 - 1TET H15 40 1.500 1.967 2.356 - 1TET H16 41 1.619 1.853 2.291 - 1TET H17 42 1.512 1.940 2.177 - 1TET H18 43 1.562 2.549 2.020 - 1TET H19 44 1.790 2.596 2.022 - 2TET C23 45 1.866 1.998 2.124 - 2TET O3 46 1.929 1.964 2.226 - 2TET C24 47 1.925 1.989 1.989 - 2TET C25 48 1.861 2.037 1.870 - 2TET C26 49 1.929 2.022 1.746 - 2TET C27 50 2.059 1.970 1.739 - 2TET C28 51 2.108 1.944 1.600 - 2TET C29 52 2.243 1.946 1.560 - 2TET C30 53 2.277 1.923 1.423 - 2TET C31 54 2.181 1.888 1.328 - 2TET O4 55 2.206 1.872 1.196 - 2TET C32 56 2.338 1.854 1.146 - 2TET C33 57 2.052 1.873 1.374 - 2TET C34 58 2.016 1.904 1.508 - 2TET C35 59 2.351 1.994 1.650 - 2TET C36 60 2.472 1.926 1.651 - 2TET C37 61 2.585 1.978 1.723 - 2TET C38 62 2.574 2.092 1.796 - 2TET C39 63 2.452 2.163 1.797 - 2TET C40 64 2.338 2.114 1.722 - 2TET C41 65 2.452 2.299 1.866 - 2TET N2 66 2.330 2.299 1.953 - 2TET C42 67 2.447 2.412 1.764 - 2TET C43 68 2.122 1.923 1.855 - 2TET C44 69 2.059 1.937 1.981 - 2TET H20 70 1.762 2.082 1.867 - 2TET H21 71 1.890 2.060 1.652 - 2TET H22 72 2.381 1.948 1.403 - 2TET H23 73 2.328 1.862 1.038 - 2TET H24 74 2.383 1.756 1.168 - 2TET H25 75 2.411 1.926 1.186 - 2TET H26 76 1.971 1.852 1.306 - 2TET H27 77 1.910 1.885 1.524 - 2TET H28 78 2.481 1.838 1.589 - 2TET H29 79 2.680 1.928 1.726 - 2TET H30 80 2.655 2.127 1.858 - 2TET H31 81 2.244 2.168 1.723 - 2TET H32 82 2.537 2.310 1.932 - 2TET H33 83 2.238 2.315 1.915 - 2TET H34 84 2.543 2.423 1.712 - 2TET H35 85 2.426 2.509 1.810 - 2TET H36 86 2.367 2.387 1.694 - 2TET H37 87 2.215 1.868 1.838 - 2TET H38 88 2.102 1.895 2.071 - 3TET C45 89 2.332 2.271 2.089 - 3TET O5 90 2.440 2.255 2.146 - 3TET C46 91 2.201 2.291 2.162 - 3TET C47 92 2.075 2.285 2.112 - 3TET C48 93 1.959 2.317 2.186 - 3TET C49 94 1.977 2.371 2.317 - 3TET C50 95 1.863 2.431 2.392 - 3TET C51 96 1.834 2.414 2.531 - 3TET C52 97 1.729 2.489 2.588 - 3TET C53 98 1.654 2.578 2.515 - 3TET O6 99 1.550 2.634 2.582 - 3TET C54 100 1.478 2.733 2.516 - 3TET C55 101 1.688 2.597 2.381 - 3TET C56 102 1.797 2.531 2.323 - 3TET C57 103 1.909 2.319 2.616 - 3TET C58 104 1.944 2.349 2.753 - 3TET C59 105 2.007 2.257 2.833 - 3TET C60 106 2.034 2.125 2.791 - 3TET C61 107 1.992 2.083 2.664 - 3TET C62 108 1.936 2.185 2.580 - 3TET C63 109 2.002 1.938 2.626 - 3TET N3 110 2.102 1.937 2.525 - 3TET C64 111 1.871 1.869 2.587 - 3TET C65 112 2.106 2.374 2.368 - 3TET C66 113 2.213 2.333 2.295 - 3TET H39 114 2.069 2.243 2.012 - 3TET H40 115 1.865 2.306 2.132 - 3TET H41 116 1.710 2.469 2.692 - 3TET H42 117 1.432 2.689 2.427 - 3TET H43 118 1.545 2.816 2.492 - 3TET H44 119 1.396 2.775 2.574 - 3TET H45 120 1.636 2.670 2.321 - 3TET H46 121 1.825 2.563 2.223 - 3TET H47 122 1.928 2.448 2.795 - 3TET H48 123 2.032 2.290 2.933 - 3TET H49 124 2.084 2.052 2.855 - 3TET H50 125 1.910 2.144 2.484 - 3TET H51 126 2.050 1.882 2.708 - 3TET H52 127 2.074 1.966 2.432 - 3TET H53 128 1.888 1.760 2.597 - 3TET H54 129 1.842 1.895 2.485 - 3TET H55 130 1.792 1.901 2.655 - 3TET H56 131 2.123 2.416 2.466 - 3TET H57 132 2.308 2.340 2.347 - 4TET C67 133 2.239 1.931 2.536 - 4TET O7 134 2.283 1.946 2.649 - 4TET C68 135 2.339 1.922 2.423 - 4TET C69 136 2.298 1.938 2.295 - 4TET C70 137 2.378 1.909 2.185 - 4TET C71 138 2.504 1.852 2.198 - 4TET C72 139 2.579 1.808 2.081 - 4TET C73 140 2.716 1.845 2.059 - 4TET C74 141 2.780 1.789 1.950 - 4TET C75 142 2.718 1.699 1.866 - 4TET O8 143 2.788 1.648 1.760 - 4TET C76 144 2.758 1.506 1.732 - 4TET C77 145 2.584 1.668 1.885 - 4TET C78 146 2.514 1.721 1.989 - 4TET C79 147 2.796 1.930 2.143 - 4TET C80 148 2.925 1.893 2.180 - 4TET C81 149 3.004 1.977 2.255 - 4TET C82 150 2.956 2.107 2.290 - 4TET C83 151 2.828 2.145 2.255 - 4TET C84 152 2.753 2.058 2.173 - 4TET C85 153 2.784 2.287 2.278 - 4TET N4 154 2.651 2.287 2.345 - 4TET C86 155 2.770 2.363 2.144 - 4TET C87 156 2.552 1.838 2.330 - 4TET C88 157 2.472 1.872 2.441 - 4TET H58 158 2.199 1.977 2.275 - 4TET H59 159 2.334 1.925 2.087 - 4TET H60 160 2.884 1.814 1.930 - 4TET H61 161 2.674 1.504 1.665 - 4TET H62 162 2.732 1.448 1.821 - 4TET H63 163 2.848 1.464 1.685 - 4TET H64 164 2.531 1.608 1.811 - 4TET H65 165 2.412 1.692 2.010 - 4TET H66 166 2.966 1.797 2.151 - 4TET H67 167 3.101 1.946 2.293 - 4TET H68 168 3.028 2.169 2.341 - 4TET H69 169 2.653 2.095 2.150 - 4TET H70 170 2.860 2.334 2.341 - 4TET H71 171 2.571 2.251 2.293 - 4TET H72 172 2.733 2.464 2.163 - 4TET H73 173 2.703 2.308 2.077 - 4TET H74 174 2.865 2.364 2.089 - 4TET H75 175 2.652 1.806 2.359 - 4TET H76 176 2.515 1.857 2.540 - 5CAP C89 177 2.168 2.641 1.941 - 5CAP O9 178 2.035 2.586 1.958 - 5CAP H77 179 2.164 2.697 1.848 - 5CAP H78 180 2.239 2.557 1.944 - 5CAP H79 181 2.192 2.712 2.020 - 6CAP C90 182 2.496 2.480 2.707 - 6CAP C91 183 2.463 2.341 2.645 - 6CAP C92 184 2.313 2.307 2.653 - 6CAP C93 185 2.522 2.232 2.742 - 6CAP O10 186 2.498 2.320 2.506 - 6CAP C94 187 2.632 2.316 2.475 - 6CAP O11 188 2.725 2.344 2.553 - 6CAP H80 189 2.475 2.477 2.814 - 6CAP H81 190 2.445 2.553 2.643 - 6CAP H82 191 2.604 2.498 2.707 - 6CAP H83 192 2.276 2.314 2.756 - 6CAP H84 193 2.296 2.211 2.604 - 6CAP H85 194 2.268 2.388 2.595 - 6CAP H86 195 2.543 2.145 2.679 - 6CAP H87 196 2.615 2.259 2.792 - 6CAP H88 197 2.451 2.204 2.820 - 4.32527 4.32527 4.32527 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 181800.0 - 197 - 1TET C1 1 1.953 2.514 1.892 - 1TET O1 2 2.031 2.454 1.816 - 1TET C2 3 1.814 2.476 1.877 - 1TET C3 4 1.771 2.392 1.769 - 1TET C4 5 1.637 2.351 1.762 - 1TET C5 6 1.546 2.395 1.851 - 1TET C6 7 1.406 2.359 1.844 - 1TET C7 8 1.329 2.323 1.957 - 1TET C8 9 1.194 2.303 1.945 - 1TET C9 10 1.132 2.303 1.821 - 1TET O2 11 0.998 2.269 1.812 - 1TET C10 12 0.959 2.201 1.688 - 1TET C11 13 1.206 2.344 1.702 - 1TET C12 14 1.341 2.377 1.715 - 1TET C13 15 1.386 2.304 2.092 - 1TET C14 16 1.368 2.400 2.194 - 1TET C15 17 1.443 2.395 2.311 - 1TET C16 18 1.538 2.297 2.328 - 1TET C17 19 1.560 2.200 2.235 - 1TET C18 20 1.477 2.203 2.117 - 1TET C19 21 1.659 2.089 2.255 - 1TET N1 22 1.733 2.070 2.134 - 1TET C20 23 1.585 1.966 2.294 - 1TET C21 24 1.591 2.482 1.955 - 1TET C22 25 1.725 2.517 1.969 - 1TET H1 26 1.841 2.352 1.697 - 1TET H2 27 1.608 2.283 1.682 - 1TET H3 28 1.125 2.280 2.026 - 1TET H4 29 0.970 2.272 1.606 - 1TET H5 30 0.855 2.169 1.702 - 1TET H6 31 1.029 2.118 1.679 - 1TET H7 32 1.150 2.373 1.615 - 1TET H8 33 1.397 2.407 1.627 - 1TET H9 34 1.304 2.484 2.172 - 1TET H10 35 1.425 2.473 2.384 - 1TET H11 36 1.586 2.291 2.425 - 1TET H12 37 1.503 2.128 2.042 - 1TET H13 38 1.723 2.120 2.338 - 1TET H14 39 1.682 2.052 2.046 - 1TET H15 40 1.511 1.985 2.372 - 1TET H16 41 1.653 1.889 2.328 - 1TET H17 42 1.524 1.926 2.212 - 1TET H18 43 1.520 2.524 2.025 - 1TET H19 44 1.750 2.571 2.059 - 2TET C23 45 1.867 2.028 2.122 - 2TET O3 46 1.933 2.006 2.221 - 2TET C24 47 1.921 2.015 1.987 - 2TET C25 48 1.850 2.062 1.868 - 2TET C26 49 1.909 2.045 1.739 - 2TET C27 50 2.032 1.970 1.725 - 2TET C28 51 2.093 1.946 1.588 - 2TET C29 52 2.239 1.958 1.564 - 2TET C30 53 2.283 1.921 1.439 - 2TET C31 54 2.198 1.875 1.335 - 2TET O4 55 2.235 1.842 1.202 - 2TET C32 56 2.374 1.867 1.168 - 2TET C33 57 2.059 1.864 1.364 - 2TET C34 58 2.007 1.901 1.489 - 2TET C35 59 2.332 2.006 1.670 - 2TET C36 60 2.455 1.933 1.691 - 2TET C37 61 2.554 1.982 1.778 - 2TET C38 62 2.539 2.102 1.844 - 2TET C39 63 2.420 2.174 1.824 - 2TET C40 64 2.326 2.129 1.732 - 2TET C41 65 2.411 2.312 1.887 - 2TET N2 66 2.292 2.314 1.975 - 2TET C42 67 2.399 2.427 1.790 - 2TET C43 68 2.093 1.927 1.840 - 2TET C44 69 2.042 1.949 1.970 - 2TET H20 70 1.753 2.110 1.876 - 2TET H21 71 1.857 2.087 1.653 - 2TET H22 72 2.391 1.924 1.425 - 2TET H23 73 2.409 1.963 1.208 - 2TET H24 74 2.395 1.864 1.061 - 2TET H25 75 2.436 1.789 1.213 - 2TET H26 76 1.988 1.835 1.288 - 2TET H27 77 1.900 1.904 1.502 - 2TET H28 78 2.475 1.841 1.636 - 2TET H29 79 2.651 1.935 1.789 - 2TET H30 80 2.621 2.134 1.906 - 2TET H31 81 2.239 2.191 1.710 - 2TET H32 82 2.496 2.341 1.952 - 2TET H33 83 2.200 2.337 1.937 - 2TET H34 84 2.495 2.437 1.739 - 2TET H35 85 2.383 2.528 1.830 - 2TET H36 86 2.316 2.402 1.724 - 2TET H37 87 2.188 1.875 1.828 - 2TET H38 88 2.096 1.910 2.056 - 3TET C45 89 2.294 2.301 2.114 - 3TET O5 90 2.402 2.287 2.172 - 3TET C46 91 2.174 2.324 2.201 - 3TET C47 92 2.042 2.316 2.152 - 3TET C48 93 1.930 2.364 2.230 - 3TET C49 94 1.945 2.425 2.355 - 3TET C50 95 1.832 2.477 2.431 - 3TET C51 96 1.807 2.430 2.561 - 3TET C52 97 1.706 2.484 2.634 - 3TET C53 98 1.635 2.594 2.595 - 3TET O6 99 1.543 2.653 2.685 - 3TET C54 100 1.491 2.782 2.650 - 3TET C55 101 1.657 2.640 2.463 - 3TET C56 102 1.753 2.583 2.383 - 3TET C57 103 1.894 2.342 2.627 - 3TET C58 104 1.952 2.373 2.754 - 3TET C59 105 2.024 2.283 2.830 - 3TET C60 106 2.041 2.157 2.774 - 3TET C61 107 1.986 2.115 2.652 - 3TET C62 108 1.914 2.210 2.580 - 3TET C63 109 2.015 1.975 2.597 - 3TET N3 110 2.110 1.987 2.484 - 3TET C64 111 1.887 1.902 2.550 - 3TET C65 112 2.077 2.433 2.407 - 3TET C66 113 2.189 2.377 2.333 - 3TET H39 114 2.008 2.272 2.060 - 3TET H40 115 1.830 2.354 2.188 - 3TET H41 116 1.681 2.442 2.731 - 3TET H42 117 1.422 2.773 2.566 - 3TET H43 118 1.568 2.854 2.620 - 3TET H44 119 1.442 2.829 2.736 - 3TET H45 120 1.605 2.727 2.422 - 3TET H46 121 1.767 2.614 2.280 - 3TET H47 122 1.947 2.475 2.790 - 3TET H48 123 2.087 2.316 2.913 - 3TET H49 124 2.106 2.098 2.837 - 3TET H50 125 1.878 2.185 2.481 - 3TET H51 126 2.050 1.909 2.678 - 3TET H52 127 2.078 2.021 2.393 - 3TET H53 128 1.907 1.805 2.502 - 3TET H54 129 1.841 1.962 2.471 - 3TET H55 130 1.819 1.896 2.636 - 3TET H56 131 2.099 2.472 2.506 - 3TET H57 132 2.287 2.371 2.380 - 4TET C67 133 2.239 1.942 2.498 - 4TET O7 134 2.282 1.911 2.612 - 4TET C68 135 2.326 1.916 2.390 - 4TET C69 136 2.302 1.962 2.257 - 4TET C70 137 2.390 1.923 2.156 - 4TET C71 138 2.511 1.850 2.184 - 4TET C72 139 2.587 1.788 2.078 - 4TET C73 140 2.730 1.791 2.065 - 4TET C74 141 2.791 1.713 1.966 - 4TET C75 142 2.712 1.625 1.882 - 4TET O8 143 2.755 1.538 1.787 - 4TET C76 144 2.892 1.502 1.798 - 4TET C77 145 2.574 1.627 1.894 - 4TET C78 146 2.513 1.713 1.989 - 4TET C79 147 2.808 1.880 2.136 - 4TET C80 148 2.937 1.855 2.186 - 4TET C81 149 3.011 1.953 2.241 - 4TET C82 150 2.963 2.085 2.256 - 4TET C83 151 2.836 2.121 2.210 - 4TET C84 152 2.760 2.017 2.155 - 4TET C85 153 2.792 2.269 2.221 - 4TET N4 154 2.667 2.276 2.294 - 4TET C86 155 2.795 2.335 2.079 - 4TET C87 156 2.535 1.812 2.312 - 4TET C88 157 2.448 1.844 2.416 - 4TET H58 158 2.209 2.010 2.232 - 4TET H59 159 2.367 1.948 2.053 - 4TET H60 160 2.899 1.708 1.959 - 4TET H61 161 2.962 1.586 1.793 - 4TET H62 162 2.920 1.435 1.716 - 4TET H63 163 2.905 1.449 1.893 - 4TET H64 164 2.516 1.558 1.834 - 4TET H65 165 2.404 1.715 1.985 - 4TET H66 166 2.987 1.760 2.172 - 4TET H67 167 3.114 1.929 2.266 - 4TET H68 168 3.024 2.163 2.302 - 4TET H69 169 2.663 2.039 2.114 - 4TET H70 170 2.870 2.320 2.279 - 4TET H71 171 2.583 2.280 2.237 - 4TET H72 172 2.768 2.438 2.097 - 4TET H73 173 2.733 2.278 2.007 - 4TET H74 174 2.898 2.331 2.041 - 4TET H75 175 2.617 1.745 2.337 - 4TET H76 176 2.469 1.804 2.514 - 5CAP C89 177 2.118 2.669 1.981 - 5CAP O9 178 1.982 2.617 1.977 - 5CAP H77 179 2.139 2.706 2.082 - 5CAP H78 180 2.136 2.746 1.906 - 5CAP H79 181 2.186 2.588 1.958 - 6CAP C90 182 2.574 2.416 2.692 - 6CAP C91 183 2.509 2.289 2.626 - 6CAP C92 184 2.357 2.305 2.655 - 6CAP C93 185 2.549 2.155 2.697 - 6CAP O10 186 2.537 2.283 2.486 - 6CAP C94 187 2.661 2.276 2.430 - 6CAP O11 188 2.771 2.279 2.490 - 6CAP H80 189 2.683 2.409 2.705 - 6CAP H81 190 2.530 2.449 2.786 - 6CAP H82 191 2.568 2.504 2.625 - 6CAP H83 192 2.293 2.254 2.582 - 6CAP H84 193 2.326 2.409 2.639 - 6CAP H85 194 2.327 2.282 2.757 - 6CAP H86 195 2.532 2.155 2.805 - 6CAP H87 196 2.507 2.073 2.638 - 6CAP H88 197 2.658 2.153 2.687 - 4.32693 4.32693 4.32693 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 183000.0 - 197 - 1TET C1 1 1.195 2.365 1.682 - 1TET O1 2 1.087 2.384 1.625 - 1TET C2 3 1.228 2.224 1.717 - 1TET C3 4 1.361 2.190 1.735 - 1TET C4 5 1.401 2.062 1.766 - 1TET C5 6 1.304 1.961 1.782 - 1TET C6 7 1.346 1.821 1.805 - 1TET C7 8 1.429 1.785 1.914 - 1TET C8 9 1.478 1.649 1.920 - 1TET C9 10 1.439 1.550 1.827 - 1TET O2 11 1.508 1.430 1.839 - 1TET C10 12 1.526 1.345 1.725 - 1TET C11 13 1.347 1.579 1.725 - 1TET C12 14 1.308 1.715 1.715 - 1TET C13 15 1.480 1.881 2.015 - 1TET C14 16 1.385 1.943 2.093 - 1TET C15 17 1.432 2.024 2.198 - 1TET C16 18 1.565 2.046 2.225 - 1TET C17 19 1.663 1.978 2.155 - 1TET C18 20 1.619 1.899 2.045 - 1TET C19 21 1.809 2.002 2.183 - 1TET N1 22 1.866 2.067 2.065 - 1TET C20 23 1.884 1.874 2.218 - 1TET C21 24 1.169 1.988 1.762 - 1TET C22 25 1.134 2.121 1.732 - 1TET H1 26 1.441 2.262 1.727 - 1TET H2 27 1.504 2.029 1.776 - 1TET H3 28 1.538 1.633 2.008 - 1TET H4 29 1.514 1.400 1.632 - 1TET H5 30 1.449 1.268 1.728 - 1TET H6 31 1.623 1.295 1.726 - 1TET H7 32 1.315 1.500 1.658 - 1TET H8 33 1.250 1.748 1.628 - 1TET H9 34 1.279 1.921 2.084 - 1TET H10 35 1.363 2.079 2.261 - 1TET H11 36 1.595 2.120 2.297 - 1TET H12 37 1.690 1.845 1.984 - 1TET H13 38 1.814 2.059 2.276 - 1TET H14 39 1.907 2.008 1.991 - 1TET H15 40 1.981 1.902 2.259 - 1TET H16 41 1.901 1.817 2.125 - 1TET H17 42 1.826 1.810 2.286 - 1TET H18 43 1.097 1.908 1.780 - 1TET H19 44 1.028 2.140 1.718 - 2TET C23 45 1.896 2.198 2.054 - 2TET O3 46 1.892 2.274 2.152 - 2TET C24 47 1.958 2.245 1.930 - 2TET C25 48 2.016 2.380 1.929 - 2TET C26 49 2.085 2.417 1.807 - 2TET C27 50 2.114 2.321 1.704 - 2TET C28 51 2.203 2.349 1.589 - 2TET C29 52 2.323 2.275 1.563 - 2TET C30 53 2.388 2.310 1.448 - 2TET C31 54 2.364 2.427 1.374 - 2TET O4 55 2.432 2.465 1.261 - 2TET C32 56 2.560 2.407 1.227 - 2TET C33 57 2.254 2.502 1.408 - 2TET C34 58 2.178 2.465 1.517 - 2TET C35 59 2.372 2.171 1.658 - 2TET C36 60 2.378 2.038 1.619 - 2TET C37 61 2.429 1.940 1.706 - 2TET C38 62 2.482 1.981 1.830 - 2TET C39 63 2.484 2.118 1.865 - 2TET C40 64 2.430 2.212 1.777 - 2TET C41 65 2.547 2.168 1.992 - 2TET N2 66 2.475 2.280 2.054 - 2TET C42 67 2.689 2.225 1.954 - 2TET C43 68 2.052 2.198 1.707 - 2TET C44 69 1.974 2.160 1.816 - 2TET H20 70 2.009 2.454 2.008 - 2TET H21 71 2.138 2.511 1.794 - 2TET H22 72 2.468 2.242 1.417 - 2TET H23 73 2.546 2.301 1.204 - 2TET H24 74 2.637 2.426 1.304 - 2TET H25 75 2.598 2.460 1.140 - 2TET H26 76 2.223 2.584 1.344 - 2TET H27 77 2.089 2.523 1.539 - 2TET H28 78 2.345 2.013 1.520 - 2TET H29 79 2.438 1.841 1.663 - 2TET H30 80 2.533 1.910 1.895 - 2TET H31 81 2.433 2.319 1.799 - 2TET H32 82 2.565 2.084 2.059 - 2TET H33 83 2.442 2.351 1.989 - 2TET H34 84 2.737 2.259 2.045 - 2TET H35 85 2.683 2.307 1.882 - 2TET H36 86 2.758 2.149 1.916 - 2TET H37 87 2.064 2.127 1.626 - 2TET H38 88 1.929 2.061 1.815 - 3TET C45 89 2.468 2.314 2.193 - 3TET O5 90 2.524 2.243 2.274 - 3TET C46 91 2.394 2.435 2.237 - 3TET C47 92 2.315 2.510 2.147 - 3TET C48 93 2.250 2.627 2.194 - 3TET C49 94 2.248 2.667 2.330 - 3TET C50 95 2.175 2.788 2.374 - 3TET C51 96 2.107 2.796 2.500 - 3TET C52 97 2.063 2.921 2.548 - 3TET C53 98 2.089 3.038 2.482 - 3TET O6 99 2.052 3.159 2.529 - 3TET C54 100 1.967 3.163 2.643 - 3TET C55 101 2.145 3.028 2.351 - 3TET C56 102 2.187 2.903 2.302 - 3TET C57 103 2.079 2.677 2.589 - 3TET C58 104 2.104 2.681 2.726 - 3TET C59 105 2.073 2.575 2.807 - 3TET C60 106 2.008 2.457 2.751 - 3TET C61 107 1.996 2.453 2.608 - 3TET C62 108 2.031 2.561 2.528 - 3TET C63 109 1.939 2.325 2.547 - 3TET N3 110 2.039 2.254 2.471 - 3TET C64 111 1.817 2.353 2.461 - 3TET C65 112 2.325 2.591 2.419 - 3TET C66 113 2.388 2.474 2.374 - 3TET H39 114 2.305 2.483 2.043 - 3TET H40 115 2.187 2.677 2.122 - 3TET H41 116 2.005 2.918 2.641 - 3TET H42 117 1.868 3.118 2.629 - 3TET H43 118 1.941 3.267 2.665 - 3TET H44 119 2.020 3.123 2.731 - 3TET H45 120 2.159 3.122 2.299 - 3TET H46 121 2.242 2.909 2.208 - 3TET H47 122 2.163 2.762 2.767 - 3TET H48 123 2.088 2.580 2.915 - 3TET H49 124 1.978 2.370 2.808 - 3TET H50 125 2.022 2.546 2.421 - 3TET H51 126 1.898 2.266 2.628 - 3TET H52 127 2.033 2.267 2.370 - 3TET H53 128 1.786 2.253 2.429 - 3TET H54 129 1.838 2.413 2.373 - 3TET H55 130 1.731 2.400 2.510 - 3TET H56 131 2.329 2.623 2.522 - 3TET H57 132 2.443 2.429 2.456 - 4TET C67 133 2.108 2.148 2.520 - 4TET O7 134 2.103 2.121 2.638 - 4TET C68 135 2.173 2.057 2.422 - 4TET C69 136 2.208 2.097 2.291 - 4TET C70 137 2.261 2.010 2.193 - 4TET C71 138 2.289 1.873 2.234 - 4TET C72 139 2.337 1.783 2.135 - 4TET C73 140 2.455 1.712 2.131 - 4TET C74 141 2.482 1.630 2.017 - 4TET C75 142 2.392 1.625 1.907 - 4TET O8 143 2.428 1.549 1.797 - 4TET C76 144 2.325 1.457 1.743 - 4TET C77 145 2.266 1.694 1.920 - 4TET C78 146 2.245 1.772 2.033 - 4TET C79 147 2.560 1.721 2.228 - 4TET C80 148 2.638 1.608 2.266 - 4TET C81 149 2.749 1.619 2.351 - 4TET C82 150 2.779 1.741 2.400 - 4TET C83 151 2.710 1.857 2.360 - 4TET C84 152 2.598 1.842 2.278 - 4TET C85 153 2.758 1.988 2.414 - 4TET N4 154 2.647 2.070 2.468 - 4TET C86 155 2.822 2.063 2.296 - 4TET C87 156 2.259 1.838 2.363 - 4TET C88 157 2.196 1.920 2.453 - 4TET H58 158 2.207 2.200 2.259 - 4TET H59 159 2.283 2.036 2.090 - 4TET H60 160 2.580 1.584 2.010 - 4TET H61 161 2.354 1.412 1.647 - 4TET H62 162 2.230 1.507 1.725 - 4TET H63 163 2.314 1.380 1.819 - 4TET H64 164 2.195 1.686 1.840 - 4TET H65 165 2.142 1.809 2.040 - 4TET H66 166 2.610 1.521 2.206 - 4TET H67 167 2.816 1.535 2.371 - 4TET H68 168 2.864 1.740 2.468 - 4TET H69 169 2.553 1.934 2.241 - 4TET H70 170 2.838 1.975 2.487 - 4TET H71 171 2.581 2.114 2.404 - 4TET H72 172 2.753 2.088 2.215 - 4TET H73 173 2.905 2.000 2.261 - 4TET H74 174 2.864 2.159 2.326 - 4TET H75 175 2.282 1.736 2.393 - 4TET H76 176 2.171 1.893 2.555 - 5CAP C89 177 1.258 2.594 1.656 - 5CAP O9 178 1.289 2.464 1.707 - 5CAP H77 179 1.157 2.620 1.690 - 5CAP H78 180 1.259 2.593 1.547 - 5CAP H79 181 1.333 2.663 1.694 - 6CAP C90 182 2.621 2.327 2.816 - 6CAP C91 183 2.508 2.254 2.745 - 6CAP C92 184 2.396 2.362 2.729 - 6CAP C93 185 2.459 2.133 2.832 - 6CAP O10 186 2.555 2.213 2.618 - 6CAP C94 187 2.647 2.114 2.599 - 6CAP O11 188 2.725 2.069 2.683 - 6CAP H80 189 2.700 2.260 2.851 - 6CAP H81 190 2.580 2.367 2.910 - 6CAP H82 191 2.668 2.401 2.751 - 6CAP H83 192 2.317 2.330 2.661 - 6CAP H84 193 2.425 2.460 2.692 - 6CAP H85 194 2.340 2.374 2.821 - 6CAP H86 195 2.541 2.065 2.855 - 6CAP H87 196 2.423 2.170 2.929 - 6CAP H88 197 2.385 2.073 2.779 - 4.32549 4.32549 4.32549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 185800.0 - 197 - 1TET C1 1 1.102 2.421 1.997 - 1TET O1 2 0.981 2.442 1.965 - 1TET C2 3 1.166 2.296 1.968 - 1TET C3 4 1.302 2.272 1.996 - 1TET C4 5 1.360 2.148 1.958 - 1TET C5 6 1.287 2.043 1.898 - 1TET C6 7 1.350 1.921 1.844 - 1TET C7 8 1.441 1.843 1.912 - 1TET C8 9 1.512 1.746 1.844 - 1TET C9 10 1.477 1.714 1.711 - 1TET O2 11 1.558 1.616 1.650 - 1TET C10 12 1.497 1.560 1.535 - 1TET C11 13 1.372 1.784 1.648 - 1TET C12 14 1.309 1.887 1.712 - 1TET C13 15 1.501 1.879 2.044 - 1TET C14 16 1.415 1.886 2.156 - 1TET C15 17 1.469 1.923 2.277 - 1TET C16 18 1.609 1.940 2.292 - 1TET C17 19 1.696 1.925 2.179 - 1TET C18 20 1.642 1.897 2.054 - 1TET C19 21 1.841 1.945 2.201 - 1TET N1 22 1.907 1.999 2.080 - 1TET C20 23 1.907 1.813 2.222 - 1TET C21 24 1.150 2.059 1.887 - 1TET C22 25 1.094 2.186 1.918 - 1TET H1 26 1.368 2.346 2.042 - 1TET H2 27 1.465 2.129 1.977 - 1TET H3 28 1.587 1.688 1.897 - 1TET H4 29 1.557 1.475 1.504 - 1TET H5 30 1.504 1.632 1.452 - 1TET H6 31 1.394 1.530 1.557 - 1TET H7 32 1.352 1.765 1.542 - 1TET H8 33 1.234 1.944 1.657 - 1TET H9 34 1.307 1.875 2.149 - 1TET H10 35 1.405 1.932 2.365 - 1TET H11 36 1.652 1.967 2.387 - 1TET H12 37 1.706 1.886 1.967 - 1TET H13 38 1.862 2.012 2.284 - 1TET H14 39 1.915 1.941 1.996 - 1TET H15 40 1.867 1.739 2.153 - 1TET H16 41 1.886 1.781 2.325 - 1TET H17 42 2.017 1.817 2.216 - 1TET H18 43 1.092 1.980 1.841 - 1TET H19 44 0.989 2.207 1.896 - 2TET C23 45 1.945 2.132 2.055 - 2TET O3 46 1.945 2.212 2.147 - 2TET C24 47 2.000 2.170 1.923 - 2TET C25 48 2.021 2.303 1.892 - 2TET C26 49 2.077 2.342 1.769 - 2TET C27 50 2.113 2.248 1.670 - 2TET C28 51 2.175 2.288 1.543 - 2TET C29 52 2.301 2.233 1.504 - 2TET C30 53 2.351 2.272 1.379 - 2TET C31 54 2.286 2.363 1.303 - 2TET O4 55 2.345 2.397 1.185 - 2TET C32 56 2.266 2.473 1.087 - 2TET C33 57 2.164 2.423 1.341 - 2TET C34 58 2.109 2.387 1.466 - 2TET C35 59 2.378 2.145 1.590 - 2TET C36 60 2.406 2.013 1.548 - 2TET C37 61 2.470 1.925 1.638 - 2TET C38 62 2.512 1.971 1.761 - 2TET C39 63 2.490 2.102 1.804 - 2TET C40 64 2.425 2.192 1.715 - 2TET C41 65 2.538 2.146 1.947 - 2TET N2 66 2.440 2.227 2.017 - 2TET C42 67 2.678 2.208 1.938 - 2TET C43 68 2.077 2.116 1.698 - 2TET C44 69 2.026 2.075 1.827 - 2TET H20 70 2.003 2.374 1.972 - 2TET H21 71 2.097 2.446 1.746 - 2TET H22 72 2.449 2.237 1.349 - 2TET H23 73 2.174 2.418 1.062 - 2TET H24 74 2.334 2.479 1.002 - 2TET H25 75 2.242 2.576 1.114 - 2TET H26 76 2.103 2.488 1.279 - 2TET H27 77 2.008 2.419 1.491 - 2TET H28 78 2.377 1.971 1.451 - 2TET H29 79 2.488 1.822 1.609 - 2TET H30 80 2.567 1.902 1.824 - 2TET H31 81 2.403 2.289 1.761 - 2TET H32 82 2.551 2.053 2.003 - 2TET H33 83 2.360 2.255 1.962 - 2TET H34 84 2.673 2.297 1.875 - 2TET H35 85 2.749 2.144 1.884 - 2TET H36 86 2.716 2.241 2.035 - 2TET H37 87 2.113 2.035 1.636 - 2TET H38 88 2.001 1.970 1.837 - 3TET C45 89 2.451 2.279 2.145 - 3TET O5 90 2.534 2.232 2.223 - 3TET C46 91 2.364 2.389 2.193 - 3TET C47 92 2.269 2.452 2.109 - 3TET C48 93 2.189 2.562 2.148 - 3TET C49 94 2.198 2.607 2.279 - 3TET C50 95 2.126 2.732 2.325 - 3TET C51 96 2.061 2.740 2.452 - 3TET C52 97 2.000 2.862 2.489 - 3TET C53 98 1.991 2.972 2.401 - 3TET O6 99 1.942 3.092 2.447 - 3TET C54 100 2.029 3.203 2.411 - 3TET C55 101 2.055 2.958 2.276 - 3TET C56 102 2.115 2.839 2.235 - 3TET C57 103 2.053 2.630 2.546 - 3TET C58 104 2.070 2.653 2.681 - 3TET C59 105 2.043 2.556 2.782 - 3TET C60 106 2.008 2.426 2.742 - 3TET C61 107 1.998 2.397 2.605 - 3TET C62 108 2.019 2.500 2.510 - 3TET C63 109 1.945 2.263 2.556 - 3TET N3 110 2.043 2.191 2.479 - 3TET C64 111 1.820 2.278 2.475 - 3TET C65 112 2.287 2.537 2.363 - 3TET C66 113 2.369 2.434 2.326 - 3TET H39 114 2.259 2.419 2.006 - 3TET H40 115 2.127 2.616 2.078 - 3TET H41 116 1.968 2.880 2.591 - 3TET H42 117 2.014 3.286 2.481 - 3TET H43 118 2.005 3.241 2.311 - 3TET H44 119 2.135 3.178 2.415 - 3TET H45 120 2.048 3.041 2.208 - 3TET H46 121 2.161 2.832 2.138 - 3TET H47 122 2.116 2.747 2.714 - 3TET H48 123 2.058 2.569 2.888 - 3TET H49 124 1.993 2.345 2.812 - 3TET H50 125 1.998 2.477 2.406 - 3TET H51 126 1.918 2.201 2.643 - 3TET H52 127 2.049 2.208 2.379 - 3TET H53 128 1.837 2.347 2.391 - 3TET H54 129 1.739 2.309 2.542 - 3TET H55 130 1.793 2.181 2.432 - 3TET H56 131 2.300 2.576 2.464 - 3TET H57 132 2.442 2.401 2.399 - 4TET C67 133 2.123 2.084 2.523 - 4TET O7 134 2.121 2.058 2.648 - 4TET C68 135 2.204 2.008 2.429 - 4TET C69 136 2.203 2.044 2.290 - 4TET C70 137 2.290 1.968 2.209 - 4TET C71 138 2.353 1.852 2.252 - 4TET C72 139 2.416 1.759 2.150 - 4TET C73 140 2.546 1.711 2.175 - 4TET C74 141 2.606 1.621 2.077 - 4TET C75 142 2.538 1.589 1.965 - 4TET O8 143 2.606 1.501 1.886 - 4TET C76 144 2.553 1.488 1.753 - 4TET C77 145 2.413 1.639 1.936 - 4TET C78 146 2.348 1.724 2.030 - 4TET C79 147 2.638 1.758 2.281 - 4TET C80 148 2.713 1.665 2.354 - 4TET C81 149 2.813 1.701 2.443 - 4TET C82 150 2.844 1.831 2.455 - 4TET C83 151 2.769 1.932 2.390 - 4TET C84 152 2.666 1.895 2.303 - 4TET C85 153 2.802 2.080 2.410 - 4TET N4 154 2.692 2.163 2.449 - 4TET C86 155 2.870 2.138 2.292 - 4TET C87 156 2.359 1.820 2.393 - 4TET C88 157 2.280 1.904 2.476 - 4TET H58 158 2.148 2.129 2.252 - 4TET H59 159 2.295 1.998 2.105 - 4TET H60 160 2.708 1.587 2.097 - 4TET H61 161 2.615 1.444 1.674 - 4TET H62 162 2.518 1.585 1.717 - 4TET H63 163 2.467 1.420 1.764 - 4TET H64 164 2.349 1.617 1.851 - 4TET H65 165 2.249 1.765 2.009 - 4TET H66 166 2.685 1.559 2.344 - 4TET H67 167 2.854 1.623 2.504 - 4TET H68 168 2.920 1.865 2.526 - 4TET H69 169 2.609 1.971 2.248 - 4TET H70 170 2.879 2.084 2.489 - 4TET H71 171 2.620 2.179 2.378 - 4TET H72 172 2.969 2.093 2.282 - 4TET H73 173 2.891 2.245 2.308 - 4TET H74 174 2.810 2.116 2.204 - 4TET H75 175 2.413 1.737 2.435 - 4TET H76 176 2.281 1.876 2.581 - 5CAP C89 177 1.120 2.633 2.105 - 5CAP O9 178 1.183 2.506 2.060 - 5CAP H77 179 1.190 2.684 2.171 - 5CAP H78 180 1.032 2.618 2.167 - 5CAP H79 181 1.105 2.704 2.023 - 6CAP C90 182 2.573 2.358 2.823 - 6CAP C91 183 2.478 2.287 2.725 - 6CAP C92 184 2.350 2.368 2.695 - 6CAP C93 185 2.430 2.153 2.782 - 6CAP O10 186 2.543 2.267 2.589 - 6CAP C94 187 2.653 2.191 2.579 - 6CAP O11 188 2.728 2.151 2.669 - 6CAP H80 189 2.512 2.386 2.909 - 6CAP H81 190 2.618 2.444 2.774 - 6CAP H82 191 2.656 2.298 2.861 - 6CAP H83 192 2.292 2.373 2.787 - 6CAP H84 193 2.282 2.314 2.627 - 6CAP H85 194 2.376 2.469 2.665 - 6CAP H86 195 2.362 2.108 2.709 - 6CAP H87 196 2.518 2.089 2.797 - 6CAP H88 197 2.375 2.166 2.875 - 4.31930 4.31930 4.31930 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186000.0 - 197 - 1TET C1 1 1.291 2.255 1.465 - 1TET O1 2 1.188 2.281 1.403 - 1TET C2 3 1.289 2.147 1.566 - 1TET C3 4 1.407 2.104 1.625 - 1TET C4 5 1.405 2.008 1.726 - 1TET C5 6 1.286 1.968 1.781 - 1TET C6 7 1.284 1.865 1.891 - 1TET C7 8 1.363 1.874 2.010 - 1TET C8 9 1.355 1.769 2.105 - 1TET C9 10 1.277 1.658 2.083 - 1TET O2 11 1.291 1.555 2.175 - 1TET C10 12 1.226 1.425 2.146 - 1TET C11 13 1.190 1.653 1.971 - 1TET C12 14 1.196 1.754 1.879 - 1TET C13 15 1.452 1.987 2.042 - 1TET C14 16 1.411 2.116 2.028 - 1TET C15 17 1.492 2.220 2.072 - 1TET C16 18 1.613 2.198 2.129 - 1TET C17 19 1.662 2.068 2.140 - 1TET C18 20 1.584 1.963 2.092 - 1TET C19 21 1.799 2.040 2.195 - 1TET N1 22 1.893 2.075 2.092 - 1TET C20 23 1.820 1.892 2.243 - 1TET C21 24 1.164 2.015 1.729 - 1TET C22 25 1.165 2.099 1.619 - 1TET H1 26 1.506 2.135 1.594 - 1TET H2 27 1.497 1.973 1.770 - 1TET H3 28 1.419 1.774 2.192 - 1TET H4 29 1.271 1.381 2.057 - 1TET H5 30 1.117 1.434 2.145 - 1TET H6 31 1.243 1.361 2.232 - 1TET H7 32 1.119 1.572 1.965 - 1TET H8 33 1.136 1.763 1.790 - 1TET H9 34 1.319 2.147 1.978 - 1TET H10 35 1.458 2.324 2.064 - 1TET H11 36 1.670 2.286 2.158 - 1TET H12 37 1.627 1.865 2.074 - 1TET H13 38 1.807 2.101 2.286 - 1TET H14 39 1.885 2.019 2.006 - 1TET H15 40 1.814 1.819 2.162 - 1TET H16 41 1.741 1.866 2.315 - 1TET H17 42 1.918 1.885 2.292 - 1TET H18 43 1.068 1.977 1.766 - 1TET H19 44 1.071 2.130 1.574 - 2TET C23 45 1.951 2.196 2.077 - 2TET O3 46 1.943 2.286 2.160 - 2TET C24 47 2.029 2.226 1.949 - 2TET C25 48 2.068 2.352 1.922 - 2TET C26 49 2.146 2.388 1.812 - 2TET C27 50 2.182 2.291 1.726 - 2TET C28 51 2.253 2.323 1.596 - 2TET C29 52 2.378 2.260 1.554 - 2TET C30 53 2.429 2.296 1.430 - 2TET C31 54 2.365 2.391 1.345 - 2TET O4 55 2.419 2.426 1.222 - 2TET C32 56 2.316 2.443 1.122 - 2TET C33 57 2.246 2.447 1.386 - 2TET C34 58 2.192 2.415 1.511 - 2TET C35 59 2.452 2.171 1.644 - 2TET C36 60 2.494 2.046 1.604 - 2TET C37 61 2.565 1.961 1.686 - 2TET C38 62 2.606 1.997 1.810 - 2TET C39 63 2.563 2.124 1.861 - 2TET C40 64 2.490 2.208 1.771 - 2TET C41 65 2.605 2.167 2.004 - 2TET N2 66 2.500 2.240 2.077 - 2TET C42 67 2.725 2.257 1.987 - 2TET C43 68 2.149 2.159 1.747 - 2TET C44 69 2.066 2.131 1.857 - 2TET H20 70 2.050 2.427 1.999 - 2TET H21 71 2.187 2.487 1.797 - 2TET H22 72 2.514 2.244 1.385 - 2TET H23 73 2.226 2.382 1.129 - 2TET H24 74 2.362 2.420 1.026 - 2TET H25 75 2.282 2.548 1.122 - 2TET H26 76 2.188 2.521 1.332 - 2TET H27 77 2.097 2.460 1.540 - 2TET H28 78 2.476 2.015 1.501 - 2TET H29 79 2.595 1.862 1.651 - 2TET H30 80 2.672 1.941 1.877 - 2TET H31 81 2.460 2.309 1.797 - 2TET H32 82 2.635 2.084 2.069 - 2TET H33 83 2.425 2.286 2.024 - 2TET H34 84 2.693 2.356 1.953 - 2TET H35 85 2.795 2.219 1.912 - 2TET H36 86 2.780 2.271 2.079 - 2TET H37 87 2.182 2.078 1.684 - 2TET H38 88 2.037 2.026 1.869 - 3TET C45 89 2.511 2.276 2.209 - 3TET O5 90 2.602 2.233 2.284 - 3TET C46 91 2.415 2.379 2.259 - 3TET C47 92 2.305 2.422 2.189 - 3TET C48 93 2.225 2.530 2.231 - 3TET C49 94 2.263 2.597 2.349 - 3TET C50 95 2.201 2.729 2.383 - 3TET C51 96 2.126 2.756 2.496 - 3TET C52 97 2.072 2.883 2.516 - 3TET C53 98 2.095 2.983 2.426 - 3TET O6 99 2.020 3.099 2.450 - 3TET C54 100 1.991 3.187 2.342 - 3TET C55 101 2.178 2.962 2.311 - 3TET C56 102 2.228 2.835 2.295 - 3TET C57 103 2.081 2.652 2.592 - 3TET C58 104 2.078 2.671 2.731 - 3TET C59 105 2.026 2.573 2.813 - 3TET C60 106 1.981 2.453 2.759 - 3TET C61 107 1.970 2.432 2.625 - 3TET C62 108 2.024 2.536 2.541 - 3TET C63 109 1.915 2.304 2.570 - 3TET N3 110 2.001 2.243 2.473 - 3TET C64 111 1.782 2.334 2.496 - 3TET C65 112 2.370 2.552 2.425 - 3TET C66 113 2.444 2.443 2.382 - 3TET H39 114 2.277 2.370 2.098 - 3TET H40 115 2.153 2.571 2.161 - 3TET H41 116 2.006 2.906 2.599 - 3TET H42 117 2.080 3.245 2.316 - 3TET H43 118 1.913 3.261 2.361 - 3TET H44 119 1.960 3.130 2.253 - 3TET H45 120 2.189 3.043 2.240 - 3TET H46 121 2.285 2.810 2.206 - 3TET H47 122 2.102 2.769 2.771 - 3TET H48 123 2.029 2.578 2.922 - 3TET H49 124 1.944 2.375 2.827 - 3TET H50 125 2.019 2.527 2.433 - 3TET H51 126 1.892 2.236 2.653 - 3TET H52 127 1.977 2.262 2.375 - 3TET H53 128 1.801 2.390 2.404 - 3TET H54 129 1.721 2.404 2.555 - 3TET H55 130 1.728 2.242 2.474 - 3TET H56 131 2.391 2.597 2.521 - 3TET H57 132 2.533 2.411 2.437 - 4TET C67 133 2.078 2.130 2.498 - 4TET O7 134 2.080 2.080 2.610 - 4TET C68 135 2.158 2.058 2.398 - 4TET C69 136 2.183 2.111 2.273 - 4TET C70 137 2.251 2.043 2.175 - 4TET C71 138 2.308 1.916 2.208 - 4TET C72 139 2.368 1.827 2.097 - 4TET C73 140 2.488 1.748 2.110 - 4TET C74 141 2.527 1.669 1.998 - 4TET C75 142 2.457 1.676 1.877 - 4TET O8 143 2.481 1.593 1.767 - 4TET C76 144 2.606 1.521 1.778 - 4TET C77 145 2.344 1.764 1.868 - 4TET C78 146 2.304 1.834 1.977 - 4TET C79 147 2.567 1.742 2.232 - 4TET C80 148 2.601 1.616 2.286 - 4TET C81 149 2.681 1.603 2.389 - 4TET C82 150 2.732 1.718 2.456 - 4TET C83 151 2.697 1.848 2.412 - 4TET C84 152 2.618 1.856 2.295 - 4TET C85 153 2.748 1.969 2.486 - 4TET N4 154 2.646 2.065 2.517 - 4TET C86 155 2.866 2.030 2.409 - 4TET C87 156 2.302 1.865 2.344 - 4TET C88 157 2.217 1.936 2.432 - 4TET H58 158 2.143 2.204 2.234 - 4TET H59 159 2.259 2.088 2.076 - 4TET H60 160 2.613 1.605 2.012 - 4TET H61 161 2.648 1.493 1.682 - 4TET H62 162 2.587 1.424 1.825 - 4TET H63 163 2.686 1.580 1.824 - 4TET H64 164 2.293 1.757 1.772 - 4TET H65 165 2.215 1.897 1.972 - 4TET H66 166 2.550 1.528 2.248 - 4TET H67 167 2.711 1.503 2.422 - 4TET H68 168 2.792 1.715 2.546 - 4TET H69 169 2.601 1.954 2.252 - 4TET H70 170 2.781 1.931 2.583 - 4TET H71 171 2.622 2.128 2.441 - 4TET H72 172 2.928 1.954 2.361 - 4TET H73 173 2.931 2.091 2.471 - 4TET H74 174 2.833 2.095 2.328 - 4TET H75 175 2.349 1.771 2.374 - 4TET H76 176 2.202 1.893 2.531 - 5CAP C89 177 1.412 2.402 1.329 - 5CAP O9 178 1.410 2.317 1.444 - 5CAP H77 179 1.338 2.366 1.257 - 5CAP H78 180 1.507 2.391 1.275 - 5CAP H79 181 1.396 2.509 1.345 - 6CAP C90 182 2.520 2.308 2.857 - 6CAP C91 183 2.423 2.231 2.759 - 6CAP C92 184 2.313 2.330 2.715 - 6CAP C93 185 2.358 2.116 2.845 - 6CAP O10 186 2.476 2.184 2.634 - 6CAP C94 187 2.583 2.096 2.635 - 6CAP O11 188 2.629 2.042 2.737 - 6CAP H80 189 2.467 2.378 2.923 - 6CAP H81 190 2.590 2.369 2.798 - 6CAP H82 191 2.575 2.246 2.930 - 6CAP H83 192 2.283 2.404 2.788 - 6CAP H84 193 2.223 2.280 2.677 - 6CAP H85 194 2.354 2.392 2.634 - 6CAP H86 195 2.299 2.166 2.923 - 6CAP H87 196 2.290 2.052 2.790 - 6CAP H88 197 2.441 2.060 2.888 - 4.31292 4.31292 4.31292 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186200.0 - 197 - 1TET C1 1 1.034 2.218 1.651 - 1TET O1 2 0.916 2.191 1.624 - 1TET C2 3 1.131 2.115 1.708 - 1TET C3 4 1.266 2.146 1.742 - 1TET C4 5 1.357 2.046 1.778 - 1TET C5 6 1.312 1.913 1.785 - 1TET C6 7 1.413 1.804 1.816 - 1TET C7 8 1.491 1.800 1.933 - 1TET C8 9 1.574 1.688 1.963 - 1TET C9 10 1.596 1.585 1.866 - 1TET O2 11 1.686 1.481 1.907 - 1TET C10 12 1.687 1.373 1.812 - 1TET C11 13 1.516 1.591 1.753 - 1TET C12 14 1.433 1.696 1.725 - 1TET C13 15 1.485 1.909 2.035 - 1TET C14 16 1.363 1.952 2.089 - 1TET C15 17 1.358 2.064 2.168 - 1TET C16 18 1.477 2.126 2.215 - 1TET C17 19 1.596 2.077 2.176 - 1TET C18 20 1.601 1.969 2.086 - 1TET C19 21 1.725 2.144 2.229 - 1TET N1 22 1.814 2.176 2.118 - 1TET C20 23 1.789 2.044 2.324 - 1TET C21 24 1.183 1.882 1.755 - 1TET C22 25 1.090 1.985 1.712 - 1TET H1 26 1.305 2.246 1.735 - 1TET H2 27 1.456 2.075 1.808 - 1TET H3 28 1.636 1.677 2.052 - 1TET H4 29 1.739 1.286 1.857 - 1TET H5 30 1.741 1.398 1.721 - 1TET H6 31 1.586 1.338 1.792 - 1TET H7 32 1.529 1.525 1.669 - 1TET H8 33 1.384 1.700 1.628 - 1TET H9 34 1.272 1.902 2.057 - 1TET H10 35 1.266 2.108 2.207 - 1TET H11 36 1.465 2.208 2.284 - 1TET H12 37 1.699 1.946 2.046 - 1TET H13 38 1.701 2.235 2.286 - 1TET H14 39 1.787 2.140 2.027 - 1TET H15 40 1.824 1.957 2.267 - 1TET H16 41 1.718 2.016 2.402 - 1TET H17 42 1.877 2.093 2.366 - 1TET H18 43 1.154 1.778 1.749 - 1TET H19 44 0.986 1.968 1.682 - 2TET C23 45 1.918 2.262 2.121 - 2TET O3 46 1.939 2.330 2.218 - 2TET C24 47 1.990 2.292 1.994 - 2TET C25 48 2.027 2.427 1.968 - 2TET C26 49 2.112 2.461 1.858 - 2TET C27 50 2.158 2.353 1.770 - 2TET C28 51 2.228 2.384 1.646 - 2TET C29 52 2.343 2.312 1.597 - 2TET C30 53 2.407 2.361 1.480 - 2TET C31 54 2.356 2.467 1.402 - 2TET O4 55 2.408 2.511 1.283 - 2TET C32 56 2.544 2.469 1.248 - 2TET C33 57 2.244 2.540 1.458 - 2TET C34 58 2.183 2.494 1.577 - 2TET C35 59 2.413 2.206 1.679 - 2TET C36 60 2.449 2.082 1.627 - 2TET C37 61 2.526 1.996 1.702 - 2TET C38 62 2.567 2.026 1.830 - 2TET C39 63 2.540 2.146 1.884 - 2TET C40 64 2.457 2.240 1.807 - 2TET C41 65 2.599 2.182 2.017 - 2TET N2 66 2.511 2.272 2.090 - 2TET C42 67 2.739 2.240 2.006 - 2TET C43 68 2.116 2.220 1.797 - 2TET C44 69 2.036 2.191 1.905 - 2TET H20 70 1.986 2.508 2.026 - 2TET H21 71 2.141 2.564 1.837 - 2TET H22 72 2.496 2.311 1.442 - 2TET H23 73 2.622 2.498 1.319 - 2TET H24 74 2.569 2.508 1.149 - 2TET H25 75 2.552 2.359 1.244 - 2TET H26 76 2.205 2.618 1.392 - 2TET H27 77 2.109 2.563 1.615 - 2TET H28 78 2.411 2.049 1.531 - 2TET H29 79 2.562 1.900 1.663 - 2TET H30 80 2.634 1.954 1.877 - 2TET H31 81 2.428 2.338 1.847 - 2TET H32 82 2.610 2.090 2.075 - 2TET H33 83 2.449 2.327 2.031 - 2TET H34 84 2.797 2.165 1.952 - 2TET H35 85 2.784 2.261 2.103 - 2TET H36 86 2.731 2.336 1.953 - 2TET H37 87 2.147 2.141 1.731 - 2TET H38 88 2.020 2.089 1.936 - 3TET C45 89 2.509 2.307 2.226 - 3TET O5 90 2.588 2.264 2.310 - 3TET C46 91 2.414 2.412 2.268 - 3TET C47 92 2.306 2.436 2.185 - 3TET C48 93 2.217 2.541 2.206 - 3TET C49 94 2.233 2.623 2.321 - 3TET C50 95 2.153 2.744 2.339 - 3TET C51 96 2.072 2.750 2.455 - 3TET C52 97 1.989 2.861 2.469 - 3TET C53 98 1.980 2.962 2.370 - 3TET O6 99 1.902 3.068 2.401 - 3TET C54 100 1.856 3.156 2.294 - 3TET C55 101 2.050 2.946 2.250 - 3TET C56 102 2.134 2.836 2.232 - 3TET C57 103 2.072 2.655 2.565 - 3TET C58 104 2.107 2.699 2.689 - 3TET C59 105 2.101 2.610 2.799 - 3TET C60 106 2.063 2.474 2.781 - 3TET C61 107 2.035 2.428 2.651 - 3TET C62 108 2.029 2.522 2.545 - 3TET C63 109 1.994 2.285 2.630 - 3TET N3 110 2.077 2.231 2.531 - 3TET C64 111 1.844 2.278 2.580 - 3TET C65 112 2.344 2.595 2.407 - 3TET C66 113 2.428 2.491 2.382 - 3TET H39 114 2.291 2.380 2.092 - 3TET H40 115 2.151 2.574 2.126 - 3TET H41 116 1.918 2.872 2.550 - 3TET H42 117 1.780 3.227 2.327 - 3TET H43 118 1.810 3.094 2.217 - 3TET H44 119 1.941 3.209 2.250 - 3TET H45 120 2.033 3.020 2.172 - 3TET H46 121 2.174 2.829 2.132 - 3TET H47 122 2.134 2.802 2.705 - 3TET H48 123 2.128 2.658 2.893 - 3TET H49 124 2.057 2.410 2.869 - 3TET H50 125 2.007 2.485 2.445 - 3TET H51 126 2.012 2.233 2.725 - 3TET H52 127 2.092 2.288 2.448 - 3TET H53 128 1.838 2.322 2.480 - 3TET H54 129 1.771 2.322 2.648 - 3TET H55 130 1.816 2.171 2.579 - 3TET H56 131 2.361 2.652 2.499 - 3TET H57 132 2.506 2.463 2.449 - 4TET C67 133 2.104 2.093 2.526 - 4TET O7 134 2.057 2.020 2.614 - 4TET C68 135 2.167 2.033 2.408 - 4TET C69 136 2.193 2.113 2.287 - 4TET C70 137 2.258 2.056 2.174 - 4TET C71 138 2.296 1.919 2.180 - 4TET C72 139 2.348 1.846 2.058 - 4TET C73 140 2.458 1.761 2.045 - 4TET C74 141 2.492 1.697 1.923 - 4TET C75 142 2.408 1.713 1.816 - 4TET O8 143 2.423 1.647 1.695 - 4TET C76 144 2.468 1.516 1.697 - 4TET C77 145 2.302 1.802 1.826 - 4TET C78 146 2.271 1.870 1.945 - 4TET C79 147 2.550 1.731 2.159 - 4TET C80 148 2.589 1.597 2.190 - 4TET C81 149 2.664 1.568 2.300 - 4TET C82 150 2.708 1.671 2.384 - 4TET C83 151 2.676 1.806 2.351 - 4TET C84 152 2.587 1.833 2.246 - 4TET C85 153 2.730 1.918 2.437 - 4TET N4 154 2.619 2.005 2.476 - 4TET C86 155 2.835 1.997 2.357 - 4TET C87 156 2.281 1.846 2.297 - 4TET C88 157 2.212 1.897 2.407 - 4TET H58 158 2.164 2.217 2.282 - 4TET H59 159 2.275 2.119 2.087 - 4TET H60 160 2.581 1.635 1.913 - 4TET H61 161 2.432 1.461 1.785 - 4TET H62 162 2.577 1.515 1.699 - 4TET H63 163 2.440 1.453 1.612 - 4TET H64 164 2.241 1.828 1.740 - 4TET H65 165 2.187 1.937 1.956 - 4TET H66 166 2.559 1.513 2.127 - 4TET H67 167 2.702 1.470 2.326 - 4TET H68 168 2.769 1.650 2.472 - 4TET H69 169 2.557 1.935 2.225 - 4TET H70 170 2.790 1.876 2.518 - 4TET H71 171 2.582 2.064 2.401 - 4TET H72 172 2.924 1.935 2.342 - 4TET H73 173 2.861 2.088 2.412 - 4TET H74 174 2.798 2.022 2.257 - 4TET H75 175 2.322 1.746 2.301 - 4TET H76 176 2.195 1.839 2.497 - 5CAP C89 177 1.010 2.444 1.577 - 5CAP O9 178 1.090 2.342 1.628 - 5CAP H77 179 0.970 2.410 1.480 - 5CAP H78 180 1.068 2.536 1.563 - 5CAP H79 181 0.924 2.460 1.642 - 6CAP C90 182 2.645 2.273 2.834 - 6CAP C91 183 2.517 2.216 2.766 - 6CAP C92 184 2.407 2.331 2.747 - 6CAP C93 185 2.447 2.116 2.858 - 6CAP O10 186 2.532 2.154 2.637 - 6CAP C94 187 2.612 2.046 2.609 - 6CAP O11 188 2.681 1.989 2.697 - 6CAP H80 189 2.706 2.196 2.881 - 6CAP H81 190 2.623 2.333 2.923 - 6CAP H82 191 2.702 2.335 2.766 - 6CAP H83 192 2.380 2.381 2.841 - 6CAP H84 193 2.311 2.296 2.709 - 6CAP H85 194 2.447 2.407 2.679 - 6CAP H86 195 2.524 2.064 2.916 - 6CAP H87 196 2.381 2.170 2.928 - 6CAP H88 197 2.389 2.046 2.798 - 4.32654 4.32654 4.32654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186400.0 - 197 - 1TET C1 1 1.097 2.277 1.666 - 1TET O1 2 0.979 2.256 1.629 - 1TET C2 3 1.189 2.160 1.693 - 1TET C3 4 1.327 2.183 1.731 - 1TET C4 5 1.407 2.069 1.747 - 1TET C5 6 1.350 1.940 1.732 - 1TET C6 7 1.431 1.821 1.764 - 1TET C7 8 1.501 1.799 1.886 - 1TET C8 9 1.583 1.684 1.902 - 1TET C9 10 1.600 1.590 1.794 - 1TET O2 11 1.683 1.479 1.817 - 1TET C10 12 1.738 1.424 1.691 - 1TET C11 13 1.513 1.607 1.682 - 1TET C12 14 1.436 1.724 1.663 - 1TET C13 15 1.498 1.894 2.001 - 1TET C14 16 1.373 1.948 2.043 - 1TET C15 17 1.367 2.056 2.130 - 1TET C16 18 1.483 2.103 2.188 - 1TET C17 19 1.608 2.053 2.150 - 1TET C18 20 1.612 1.947 2.055 - 1TET C19 21 1.735 2.103 2.215 - 1TET N1 22 1.833 2.127 2.111 - 1TET C20 23 1.795 1.997 2.312 - 1TET C21 24 1.213 1.922 1.701 - 1TET C22 25 1.133 2.035 1.680 - 1TET H1 26 1.367 2.283 1.742 - 1TET H2 27 1.513 2.076 1.765 - 1TET H3 28 1.638 1.667 1.994 - 1TET H4 29 1.795 1.506 1.645 - 1TET H5 30 1.672 1.374 1.619 - 1TET H6 31 1.820 1.353 1.711 - 1TET H7 32 1.521 1.531 1.604 - 1TET H8 33 1.375 1.739 1.574 - 1TET H9 34 1.279 1.906 2.012 - 1TET H10 35 1.269 2.082 2.168 - 1TET H11 36 1.480 2.175 2.269 - 1TET H12 37 1.705 1.905 2.020 - 1TET H13 38 1.714 2.196 2.268 - 1TET H14 39 1.802 2.104 2.018 - 1TET H15 40 1.812 1.901 2.262 - 1TET H16 41 1.725 1.993 2.397 - 1TET H17 42 1.892 2.024 2.356 - 1TET H18 43 1.175 1.821 1.683 - 1TET H19 44 1.031 2.030 1.643 - 2TET C23 45 1.922 2.230 2.111 - 2TET O3 46 1.957 2.289 2.212 - 2TET C24 47 1.988 2.265 1.987 - 2TET C25 48 2.015 2.397 1.956 - 2TET C26 49 2.076 2.433 1.839 - 2TET C27 50 2.107 2.335 1.743 - 2TET C28 51 2.163 2.365 1.611 - 2TET C29 52 2.279 2.298 1.560 - 2TET C30 53 2.313 2.328 1.428 - 2TET C31 54 2.239 2.423 1.347 - 2TET O4 55 2.269 2.450 1.213 - 2TET C32 56 2.375 2.376 1.145 - 2TET C33 57 2.137 2.490 1.407 - 2TET C34 58 2.096 2.463 1.530 - 2TET C35 59 2.368 2.198 1.630 - 2TET C36 60 2.402 2.077 1.569 - 2TET C37 61 2.481 1.986 1.640 - 2TET C38 62 2.532 2.016 1.769 - 2TET C39 63 2.500 2.142 1.832 - 2TET C40 64 2.418 2.229 1.757 - 2TET C41 65 2.558 2.169 1.971 - 2TET N2 66 2.477 2.266 2.044 - 2TET C42 67 2.705 2.218 1.957 - 2TET C43 68 2.077 2.203 1.772 - 2TET C44 69 2.011 2.168 1.890 - 2TET H20 70 1.978 2.482 2.014 - 2TET H21 71 2.095 2.536 1.809 - 2TET H22 72 2.392 2.269 1.381 - 2TET H23 73 2.474 2.411 1.174 - 2TET H24 74 2.358 2.393 1.039 - 2TET H25 75 2.367 2.269 1.165 - 2TET H26 76 2.088 2.565 1.346 - 2TET H27 77 2.013 2.512 1.579 - 2TET H28 78 2.365 2.049 1.471 - 2TET H29 79 2.507 1.893 1.592 - 2TET H30 80 2.590 1.945 1.827 - 2TET H31 81 2.377 2.317 1.806 - 2TET H32 82 2.555 2.073 2.025 - 2TET H33 83 2.421 2.330 1.987 - 2TET H34 84 2.715 2.315 1.905 - 2TET H35 85 2.758 2.137 1.907 - 2TET H36 86 2.743 2.239 2.058 - 2TET H37 87 2.092 2.124 1.698 - 2TET H38 88 1.982 2.065 1.907 - 3TET C45 89 2.484 2.292 2.178 - 3TET O5 90 2.557 2.224 2.249 - 3TET C46 91 2.400 2.400 2.235 - 3TET C47 92 2.299 2.453 2.161 - 3TET C48 93 2.214 2.559 2.209 - 3TET C49 94 2.240 2.615 2.335 - 3TET C50 95 2.154 2.724 2.376 - 3TET C51 96 2.099 2.739 2.507 - 3TET C52 97 2.038 2.859 2.548 - 3TET C53 98 2.021 2.963 2.458 - 3TET O6 99 1.959 3.081 2.482 - 3TET C54 100 1.921 3.125 2.614 - 3TET C55 101 2.065 2.952 2.326 - 3TET C56 102 2.135 2.839 2.288 - 3TET C57 103 2.084 2.621 2.604 - 3TET C58 104 2.093 2.645 2.740 - 3TET C59 105 2.060 2.552 2.834 - 3TET C60 106 2.005 2.431 2.797 - 3TET C61 107 1.991 2.402 2.661 - 3TET C62 108 2.034 2.496 2.563 - 3TET C63 109 1.927 2.274 2.619 - 3TET N3 110 2.012 2.205 2.518 - 3TET C64 111 1.799 2.291 2.550 - 3TET C65 112 2.339 2.554 2.413 - 3TET C66 113 2.417 2.449 2.366 - 3TET H39 114 2.272 2.408 2.067 - 3TET H40 115 2.129 2.597 2.153 - 3TET H41 116 1.985 2.860 2.643 - 3TET H42 117 1.961 3.225 2.632 - 3TET H43 118 1.965 3.071 2.698 - 3TET H44 119 1.813 3.134 2.609 - 3TET H45 120 2.037 3.022 2.247 - 3TET H46 121 2.169 2.840 2.185 - 3TET H47 122 2.150 2.732 2.774 - 3TET H48 123 2.068 2.580 2.938 - 3TET H49 124 1.975 2.350 2.863 - 3TET H50 125 2.026 2.477 2.457 - 3TET H51 126 1.903 2.213 2.706 - 3TET H52 127 2.019 2.247 2.425 - 3TET H53 128 1.812 2.349 2.457 - 3TET H54 129 1.739 2.344 2.624 - 3TET H55 130 1.746 2.198 2.530 - 3TET H56 131 2.368 2.597 2.509 - 3TET H57 132 2.491 2.417 2.438 - 4TET C67 133 2.095 2.096 2.541 - 4TET O7 134 2.084 2.046 2.654 - 4TET C68 135 2.175 2.028 2.442 - 4TET C69 136 2.205 2.090 2.319 - 4TET C70 137 2.268 2.016 2.216 - 4TET C71 138 2.312 1.886 2.235 - 4TET C72 139 2.372 1.816 2.121 - 4TET C73 140 2.489 1.739 2.123 - 4TET C74 141 2.529 1.660 2.013 - 4TET C75 142 2.454 1.670 1.892 - 4TET O8 143 2.490 1.612 1.779 - 4TET C76 144 2.622 1.577 1.762 - 4TET C77 145 2.344 1.753 1.885 - 4TET C78 146 2.302 1.827 1.998 - 4TET C79 147 2.580 1.745 2.236 - 4TET C80 148 2.644 1.626 2.283 - 4TET C81 149 2.740 1.632 2.385 - 4TET C82 150 2.784 1.756 2.436 - 4TET C83 151 2.733 1.873 2.382 - 4TET C84 152 2.629 1.867 2.290 - 4TET C85 153 2.788 2.007 2.424 - 4TET N4 154 2.682 2.103 2.460 - 4TET C86 155 2.870 2.070 2.310 - 4TET C87 156 2.299 1.832 2.365 - 4TET C88 157 2.233 1.903 2.464 - 4TET H58 158 2.184 2.195 2.297 - 4TET H59 159 2.284 2.068 2.122 - 4TET H60 160 2.623 1.606 2.017 - 4TET H61 161 2.649 1.564 1.656 - 4TET H62 162 2.644 1.489 1.823 - 4TET H63 163 2.692 1.655 1.794 - 4TET H64 164 2.291 1.761 1.791 - 4TET H65 165 2.212 1.886 1.989 - 4TET H66 166 2.623 1.522 2.259 - 4TET H67 167 2.782 1.539 2.423 - 4TET H68 168 2.850 1.758 2.522 - 4TET H69 169 2.599 1.961 2.243 - 4TET H70 170 2.858 1.999 2.507 - 4TET H71 171 2.650 2.171 2.391 - 4TET H72 172 2.930 1.993 2.259 - 4TET H73 173 2.942 2.148 2.336 - 4TET H74 174 2.803 2.111 2.234 - 4TET H75 175 2.330 1.729 2.382 - 4TET H76 176 2.212 1.856 2.559 - 5CAP C89 177 1.066 2.508 1.687 - 5CAP O9 178 1.155 2.399 1.670 - 5CAP H77 179 1.041 2.545 1.587 - 5CAP H78 180 1.124 2.588 1.735 - 5CAP H79 181 0.978 2.480 1.745 - 6CAP C90 182 2.585 2.288 2.851 - 6CAP C91 183 2.484 2.249 2.730 - 6CAP C92 184 2.381 2.365 2.715 - 6CAP C93 185 2.404 2.127 2.771 - 6CAP O10 186 2.555 2.237 2.603 - 6CAP C94 187 2.643 2.132 2.590 - 6CAP O11 188 2.695 2.070 2.679 - 6CAP H80 189 2.628 2.386 2.832 - 6CAP H81 190 2.667 2.216 2.854 - 6CAP H82 191 2.539 2.296 2.950 - 6CAP H83 192 2.334 2.381 2.812 - 6CAP H84 193 2.297 2.337 2.651 - 6CAP H85 194 2.427 2.457 2.675 - 6CAP H86 195 2.342 2.096 2.687 - 6CAP H87 196 2.475 2.046 2.789 - 6CAP H88 197 2.345 2.147 2.860 - 4.30788 4.30788 4.30788 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186600.0 - 197 - 1TET C1 1 1.230 2.361 1.636 - 1TET O1 2 1.116 2.390 1.603 - 1TET C2 3 1.244 2.241 1.722 - 1TET C3 4 1.365 2.186 1.763 - 1TET C4 5 1.377 2.072 1.837 - 1TET C5 6 1.264 2.000 1.878 - 1TET C6 7 1.277 1.872 1.955 - 1TET C7 8 1.349 1.865 2.075 - 1TET C8 9 1.344 1.742 2.149 - 1TET C9 10 1.267 1.640 2.109 - 1TET O2 11 1.253 1.529 2.190 - 1TET C10 12 1.138 1.445 2.179 - 1TET C11 13 1.199 1.646 1.984 - 1TET C12 14 1.198 1.761 1.918 - 1TET C13 15 1.430 1.972 2.131 - 1TET C14 16 1.385 2.098 2.160 - 1TET C15 17 1.470 2.204 2.191 - 1TET C16 18 1.608 2.184 2.196 - 1TET C17 19 1.660 2.054 2.172 - 1TET C18 20 1.572 1.953 2.138 - 1TET C19 21 1.811 2.042 2.185 - 1TET N1 22 1.868 2.089 2.059 - 1TET C20 23 1.861 1.905 2.206 - 1TET C21 24 1.143 2.053 1.841 - 1TET C22 25 1.133 2.171 1.768 - 1TET H1 26 1.460 2.230 1.732 - 1TET H2 27 1.473 2.028 1.865 - 1TET H3 28 1.397 1.730 2.244 - 1TET H4 29 1.044 1.503 2.181 - 1TET H5 30 1.136 1.373 2.261 - 1TET H6 31 1.136 1.388 2.086 - 1TET H7 32 1.135 1.567 1.947 - 1TET H8 33 1.128 1.766 1.834 - 1TET H9 34 1.282 2.130 2.155 - 1TET H10 35 1.430 2.303 2.208 - 1TET H11 36 1.673 2.270 2.197 - 1TET H12 37 1.609 1.854 2.112 - 1TET H13 38 1.840 2.108 2.268 - 1TET H14 39 1.854 2.027 1.979 - 1TET H15 40 1.825 1.841 2.125 - 1TET H16 41 1.833 1.866 2.305 - 1TET H17 42 1.970 1.907 2.203 - 1TET H18 43 1.046 2.011 1.867 - 1TET H19 44 1.032 2.204 1.743 - 2TET C23 45 1.954 2.196 2.036 - 2TET O3 46 1.965 2.277 2.131 - 2TET C24 47 2.024 2.223 1.913 - 2TET C25 48 2.076 2.346 1.870 - 2TET C26 49 2.147 2.377 1.754 - 2TET C27 50 2.179 2.270 1.667 - 2TET C28 51 2.268 2.291 1.547 - 2TET C29 52 2.390 2.228 1.515 - 2TET C30 53 2.469 2.265 1.409 - 2TET C31 54 2.423 2.357 1.321 - 2TET O4 55 2.491 2.396 1.210 - 2TET C32 56 2.594 2.305 1.150 - 2TET C33 57 2.297 2.420 1.343 - 2TET C34 58 2.223 2.388 1.455 - 2TET C35 59 2.455 2.130 1.606 - 2TET C36 60 2.479 1.995 1.569 - 2TET C37 61 2.555 1.908 1.647 - 2TET C38 62 2.594 1.955 1.773 - 2TET C39 63 2.564 2.085 1.818 - 2TET C40 64 2.490 2.167 1.730 - 2TET C41 65 2.604 2.132 1.960 - 2TET N2 66 2.497 2.219 2.019 - 2TET C42 67 2.737 2.207 1.957 - 2TET C43 68 2.138 2.144 1.706 - 2TET C44 69 2.065 2.119 1.826 - 2TET H20 70 2.043 2.425 1.937 - 2TET H21 71 2.176 2.480 1.734 - 2TET H22 72 2.554 2.199 1.390 - 2TET H23 73 2.550 2.212 1.113 - 2TET H24 74 2.670 2.289 1.226 - 2TET H25 75 2.642 2.353 1.065 - 2TET H26 76 2.272 2.505 1.281 - 2TET H27 77 2.130 2.440 1.468 - 2TET H28 78 2.438 1.958 1.475 - 2TET H29 79 2.578 1.804 1.628 - 2TET H30 80 2.650 1.890 1.840 - 2TET H31 81 2.476 2.271 1.758 - 2TET H32 82 2.618 2.044 2.024 - 2TET H33 83 2.437 2.273 1.957 - 2TET H34 84 2.726 2.294 1.891 - 2TET H35 85 2.814 2.141 1.914 - 2TET H36 86 2.762 2.240 2.059 - 2TET H37 87 2.178 2.055 1.656 - 2TET H38 88 2.054 2.018 1.862 - 3TET C45 89 2.499 2.265 2.147 - 3TET O5 90 2.574 2.208 2.225 - 3TET C46 91 2.414 2.383 2.189 - 3TET C47 92 2.336 2.450 2.096 - 3TET C48 93 2.265 2.563 2.138 - 3TET C49 94 2.279 2.610 2.270 - 3TET C50 95 2.218 2.740 2.295 - 3TET C51 96 2.142 2.770 2.409 - 3TET C52 97 2.101 2.906 2.434 - 3TET C53 98 2.132 3.008 2.350 - 3TET O6 99 2.086 3.136 2.359 - 3TET C54 100 1.996 3.163 2.469 - 3TET C55 101 2.202 2.978 2.238 - 3TET C56 102 2.252 2.848 2.214 - 3TET C57 103 2.096 2.674 2.507 - 3TET C58 104 2.114 2.693 2.643 - 3TET C59 105 2.062 2.609 2.739 - 3TET C60 106 1.994 2.492 2.692 - 3TET C61 107 1.994 2.457 2.558 - 3TET C62 108 2.042 2.549 2.462 - 3TET C63 109 1.913 2.337 2.514 - 3TET N3 110 1.991 2.247 2.435 - 3TET C64 111 1.795 2.391 2.429 - 3TET C65 112 2.350 2.541 2.361 - 3TET C66 113 2.416 2.423 2.324 - 3TET H39 114 2.330 2.411 1.995 - 3TET H40 115 2.197 2.613 2.070 - 3TET H41 116 2.035 2.922 2.518 - 3TET H42 117 1.959 3.266 2.459 - 3TET H43 118 2.042 3.168 2.568 - 3TET H44 119 1.908 3.099 2.470 - 3TET H45 120 2.220 3.059 2.167 - 3TET H46 121 2.315 2.825 2.128 - 3TET H47 122 2.170 2.778 2.680 - 3TET H48 123 2.079 2.624 2.845 - 3TET H49 124 1.961 2.429 2.773 - 3TET H50 125 2.025 2.530 2.357 - 3TET H51 126 1.861 2.285 2.596 - 3TET H52 127 2.023 2.271 2.341 - 3TET H53 128 1.832 2.421 2.331 - 3TET H54 129 1.733 2.460 2.486 - 3TET H55 130 1.732 2.306 2.399 - 3TET H56 131 2.347 2.567 2.466 - 3TET H57 132 2.467 2.357 2.394 - 4TET C67 133 2.049 2.129 2.480 - 4TET O7 134 2.016 2.084 2.591 - 4TET C68 135 2.142 2.062 2.397 - 4TET C69 136 2.196 2.119 2.275 - 4TET C70 137 2.268 2.042 2.179 - 4TET C71 138 2.288 1.910 2.210 - 4TET C72 139 2.352 1.828 2.108 - 4TET C73 140 2.465 1.746 2.132 - 4TET C74 141 2.516 1.662 2.031 - 4TET C75 142 2.458 1.659 1.904 - 4TET O8 143 2.493 1.576 1.798 - 4TET C76 144 2.604 1.484 1.813 - 4TET C77 145 2.346 1.743 1.883 - 4TET C78 146 2.295 1.825 1.982 - 4TET C79 147 2.544 1.750 2.258 - 4TET C80 148 2.578 1.622 2.315 - 4TET C81 149 2.676 1.617 2.414 - 4TET C82 150 2.731 1.740 2.462 - 4TET C83 151 2.698 1.864 2.408 - 4TET C84 152 2.599 1.868 2.316 - 4TET C85 153 2.754 1.985 2.482 - 4TET N4 154 2.640 2.076 2.508 - 4TET C86 155 2.860 2.054 2.403 - 4TET C87 156 2.255 1.857 2.336 - 4TET C88 157 2.186 1.933 2.428 - 4TET H58 158 2.168 2.219 2.245 - 4TET H59 159 2.299 2.085 2.083 - 4TET H60 160 2.608 1.608 2.053 - 4TET H61 161 2.698 1.538 1.809 - 4TET H62 162 2.610 1.404 1.738 - 4TET H63 163 2.600 1.417 1.899 - 4TET H64 164 2.297 1.730 1.787 - 4TET H65 165 2.205 1.883 1.967 - 4TET H66 166 2.542 1.529 2.273 - 4TET H67 167 2.709 1.523 2.457 - 4TET H68 168 2.806 1.734 2.540 - 4TET H69 169 2.575 1.964 2.271 - 4TET H70 170 2.795 1.951 2.578 - 4TET H71 171 2.607 2.130 2.427 - 4TET H72 172 2.943 1.988 2.376 - 4TET H73 173 2.900 2.138 2.460 - 4TET H74 174 2.819 2.095 2.311 - 4TET H75 175 2.284 1.756 2.364 - 4TET H76 176 2.150 1.882 2.518 - 5CAP C89 177 1.326 2.536 1.504 - 5CAP O9 178 1.347 2.414 1.574 - 5CAP H77 179 1.242 2.591 1.547 - 5CAP H78 180 1.304 2.512 1.399 - 5CAP H79 181 1.412 2.603 1.501 - 6CAP C90 182 2.480 2.296 2.853 - 6CAP C91 183 2.401 2.223 2.737 - 6CAP C92 184 2.296 2.319 2.682 - 6CAP C93 185 2.321 2.107 2.792 - 6CAP O10 186 2.484 2.193 2.627 - 6CAP C94 187 2.571 2.091 2.626 - 6CAP O11 188 2.597 2.014 2.723 - 6CAP H80 189 2.542 2.217 2.896 - 6CAP H81 190 2.417 2.330 2.937 - 6CAP H82 191 2.540 2.383 2.825 - 6CAP H83 192 2.225 2.350 2.759 - 6CAP H84 193 2.244 2.271 2.599 - 6CAP H85 194 2.341 2.409 2.637 - 6CAP H86 195 2.266 2.052 2.714 - 6CAP H87 196 2.379 2.031 2.846 - 6CAP H88 197 2.243 2.145 2.858 - 4.31960 4.31960 4.31960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 187000.0 - 197 - 1TET C1 1 1.023 2.298 2.053 - 1TET O1 2 0.900 2.296 2.027 - 1TET C2 3 1.108 2.182 2.013 - 1TET C3 4 1.245 2.200 2.016 - 1TET C4 5 1.331 2.104 1.953 - 1TET C5 6 1.280 1.982 1.897 - 1TET C6 7 1.363 1.878 1.832 - 1TET C7 8 1.483 1.833 1.898 - 1TET C8 9 1.566 1.747 1.824 - 1TET C9 10 1.538 1.709 1.695 - 1TET O2 11 1.629 1.625 1.635 - 1TET C10 12 1.570 1.530 1.536 - 1TET C11 13 1.422 1.754 1.630 - 1TET C12 14 1.331 1.840 1.705 - 1TET C13 15 1.529 1.877 2.026 - 1TET C14 16 1.446 1.871 2.131 - 1TET C15 17 1.487 1.905 2.261 - 1TET C16 18 1.616 1.958 2.278 - 1TET C17 19 1.705 1.962 2.166 - 1TET C18 20 1.664 1.917 2.043 - 1TET C19 21 1.851 2.000 2.201 - 1TET N1 22 1.901 2.063 2.082 - 1TET C20 23 1.931 1.875 2.230 - 1TET C21 24 1.141 1.966 1.905 - 1TET C22 25 1.057 2.061 1.972 - 1TET H1 26 1.286 2.293 2.053 - 1TET H2 27 1.438 2.113 1.932 - 1TET H3 28 1.653 1.701 1.872 - 1TET H4 29 1.563 1.590 1.444 - 1TET H5 30 1.473 1.499 1.575 - 1TET H6 31 1.631 1.441 1.520 - 1TET H7 32 1.397 1.730 1.527 - 1TET H8 33 1.235 1.860 1.659 - 1TET H9 34 1.346 1.833 2.112 - 1TET H10 35 1.417 1.894 2.342 - 1TET H11 36 1.661 1.989 2.372 - 1TET H12 37 1.737 1.912 1.963 - 1TET H13 38 1.849 2.060 2.293 - 1TET H14 39 1.904 2.013 1.994 - 1TET H15 40 1.887 1.783 2.188 - 1TET H16 41 1.926 1.864 2.339 - 1TET H17 42 2.037 1.884 2.208 - 1TET H18 43 1.098 1.872 1.872 - 1TET H19 44 0.950 2.044 1.971 - 2TET C23 45 1.952 2.190 2.078 - 2TET O3 46 1.957 2.260 2.183 - 2TET C24 47 2.021 2.228 1.954 - 2TET C25 48 2.041 2.364 1.922 - 2TET C26 49 2.115 2.401 1.808 - 2TET C27 50 2.157 2.300 1.717 - 2TET C28 51 2.219 2.337 1.586 - 2TET C29 52 2.342 2.284 1.539 - 2TET C30 53 2.377 2.316 1.411 - 2TET C31 54 2.314 2.406 1.325 - 2TET O4 55 2.350 2.431 1.202 - 2TET C32 56 2.428 2.338 1.129 - 2TET C33 57 2.206 2.470 1.376 - 2TET C34 58 2.157 2.438 1.500 - 2TET C35 59 2.424 2.187 1.613 - 2TET C36 60 2.430 2.058 1.569 - 2TET C37 61 2.492 1.962 1.652 - 2TET C38 62 2.543 2.000 1.779 - 2TET C39 63 2.532 2.136 1.821 - 2TET C40 64 2.473 2.231 1.736 - 2TET C41 65 2.593 2.181 1.950 - 2TET N2 66 2.485 2.252 2.020 - 2TET C42 67 2.720 2.275 1.931 - 2TET C43 68 2.140 2.165 1.748 - 2TET C44 69 2.070 2.128 1.864 - 2TET H20 70 2.010 2.445 1.988 - 2TET H21 71 2.121 2.508 1.794 - 2TET H22 72 2.473 2.274 1.380 - 2TET H23 73 2.437 2.365 1.023 - 2TET H24 74 2.389 2.236 1.142 - 2TET H25 75 2.535 2.337 1.151 - 2TET H26 76 2.157 2.552 1.322 - 2TET H27 77 2.072 2.481 1.552 - 2TET H28 78 2.385 2.033 1.473 - 2TET H29 79 2.511 1.863 1.612 - 2TET H30 80 2.582 1.925 1.845 - 2TET H31 81 2.464 2.335 1.767 - 2TET H32 82 2.618 2.095 2.011 - 2TET H33 83 2.410 2.285 1.959 - 2TET H34 84 2.688 2.356 1.866 - 2TET H35 85 2.799 2.219 1.879 - 2TET H36 86 2.753 2.314 2.028 - 2TET H37 87 2.172 2.087 1.679 - 2TET H38 88 2.041 2.026 1.883 - 3TET C45 89 2.488 2.291 2.151 - 3TET O5 90 2.549 2.220 2.233 - 3TET C46 91 2.398 2.397 2.197 - 3TET C47 92 2.312 2.469 2.103 - 3TET C48 93 2.230 2.566 2.156 - 3TET C49 94 2.238 2.615 2.286 - 3TET C50 95 2.165 2.734 2.328 - 3TET C51 96 2.096 2.744 2.448 - 3TET C52 97 2.033 2.869 2.478 - 3TET C53 98 2.034 2.978 2.392 - 3TET O6 99 1.966 3.091 2.438 - 3TET C54 100 1.952 3.198 2.346 - 3TET C55 101 2.111 2.967 2.272 - 3TET C56 102 2.169 2.845 2.239 - 3TET C57 103 2.078 2.632 2.547 - 3TET C58 104 2.098 2.664 2.682 - 3TET C59 105 2.077 2.568 2.783 - 3TET C60 106 2.034 2.442 2.748 - 3TET C61 107 2.002 2.410 2.610 - 3TET C62 108 2.023 2.504 2.512 - 3TET C63 109 1.937 2.279 2.576 - 3TET N3 110 2.020 2.209 2.481 - 3TET C64 111 1.797 2.286 2.513 - 3TET C65 112 2.328 2.550 2.374 - 3TET C66 113 2.406 2.441 2.328 - 3TET H39 114 2.297 2.452 1.997 - 3TET H40 115 2.171 2.619 2.081 - 3TET H41 116 1.967 2.879 2.564 - 3TET H42 117 1.869 3.166 2.282 - 3TET H43 118 2.044 3.228 2.297 - 3TET H44 119 1.920 3.282 2.408 - 3TET H45 120 2.100 3.040 2.192 - 3TET H46 121 2.219 2.837 2.143 - 3TET H47 122 2.139 2.757 2.716 - 3TET H48 123 2.080 2.594 2.888 - 3TET H49 124 2.003 2.374 2.826 - 3TET H50 125 2.002 2.482 2.408 - 3TET H51 126 1.923 2.228 2.673 - 3TET H52 127 2.028 2.250 2.388 - 3TET H53 128 1.815 2.344 2.421 - 3TET H54 129 1.728 2.342 2.577 - 3TET H55 130 1.750 2.191 2.486 - 3TET H56 131 2.333 2.569 2.481 - 3TET H57 132 2.472 2.391 2.398 - 4TET C67 133 2.110 2.112 2.518 - 4TET O7 134 2.107 2.069 2.636 - 4TET C68 135 2.197 2.042 2.417 - 4TET C69 136 2.226 2.101 2.291 - 4TET C70 137 2.285 2.032 2.191 - 4TET C71 138 2.329 1.901 2.208 - 4TET C72 139 2.379 1.823 2.087 - 4TET C73 140 2.498 1.750 2.092 - 4TET C74 141 2.535 1.679 1.976 - 4TET C75 142 2.450 1.667 1.866 - 4TET O8 143 2.492 1.574 1.775 - 4TET C76 144 2.400 1.531 1.680 - 4TET C77 145 2.334 1.745 1.858 - 4TET C78 146 2.303 1.825 1.971 - 4TET C79 147 2.594 1.755 2.207 - 4TET C80 148 2.658 1.637 2.251 - 4TET C81 149 2.751 1.636 2.360 - 4TET C82 150 2.781 1.754 2.424 - 4TET C83 151 2.721 1.878 2.382 - 4TET C84 152 2.623 1.876 2.277 - 4TET C85 153 2.771 2.006 2.444 - 4TET N4 154 2.660 2.086 2.486 - 4TET C86 155 2.853 2.076 2.339 - 4TET C87 156 2.315 1.843 2.336 - 4TET C88 157 2.244 1.913 2.440 - 4TET H58 158 2.197 2.202 2.266 - 4TET H59 159 2.303 2.081 2.095 - 4TET H60 160 2.633 1.632 1.970 - 4TET H61 161 2.376 1.608 1.606 - 4TET H62 162 2.302 1.494 1.714 - 4TET H63 163 2.448 1.447 1.631 - 4TET H64 164 2.264 1.750 1.775 - 4TET H65 165 2.214 1.887 1.967 - 4TET H66 166 2.640 1.538 2.211 - 4TET H67 167 2.789 1.542 2.398 - 4TET H68 168 2.858 1.754 2.500 - 4TET H69 169 2.573 1.965 2.240 - 4TET H70 170 2.838 1.988 2.528 - 4TET H71 171 2.588 2.101 2.414 - 4TET H72 172 2.886 2.173 2.378 - 4TET H73 173 2.786 2.103 2.258 - 4TET H74 174 2.935 2.012 2.304 - 4TET H75 175 2.358 1.746 2.358 - 4TET H76 176 2.223 1.859 2.533 - 5CAP C89 177 0.994 2.517 2.129 - 5CAP O9 178 1.083 2.403 2.116 - 5CAP H77 179 0.937 2.542 2.039 - 5CAP H78 180 1.048 2.608 2.159 - 5CAP H79 181 0.917 2.506 2.205 - 6CAP C90 182 2.570 2.329 2.818 - 6CAP C91 183 2.458 2.249 2.745 - 6CAP C92 184 2.347 2.346 2.706 - 6CAP C93 185 2.395 2.150 2.841 - 6CAP O10 186 2.502 2.189 2.620 - 6CAP C94 187 2.613 2.112 2.616 - 6CAP O11 188 2.663 2.045 2.708 - 6CAP H80 189 2.658 2.266 2.834 - 6CAP H81 190 2.533 2.361 2.916 - 6CAP H82 191 2.603 2.421 2.770 - 6CAP H83 192 2.277 2.295 2.639 - 6CAP H84 193 2.392 2.431 2.653 - 6CAP H85 194 2.303 2.396 2.794 - 6CAP H86 195 2.470 2.098 2.903 - 6CAP H87 196 2.321 2.193 2.910 - 6CAP H88 197 2.345 2.073 2.782 - 4.32106 4.32106 4.32106 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 187800.0 - 197 - 1TET C1 1 1.338 2.164 1.354 - 1TET O1 2 1.249 2.141 1.275 - 1TET C2 3 1.353 2.072 1.464 - 1TET C3 4 1.456 2.078 1.556 - 1TET C4 5 1.461 1.988 1.663 - 1TET C5 6 1.363 1.894 1.690 - 1TET C6 7 1.359 1.793 1.804 - 1TET C7 8 1.377 1.829 1.939 - 1TET C8 9 1.373 1.726 2.039 - 1TET C9 10 1.346 1.596 2.014 - 1TET O2 11 1.356 1.505 2.112 - 1TET C10 12 1.386 1.367 2.090 - 1TET C11 13 1.315 1.569 1.878 - 1TET C12 14 1.323 1.664 1.775 - 1TET C13 15 1.414 1.963 1.987 - 1TET C14 16 1.337 2.076 1.959 - 1TET C15 17 1.361 2.197 2.018 - 1TET C16 18 1.475 2.212 2.091 - 1TET C17 19 1.563 2.108 2.123 - 1TET C18 20 1.530 1.986 2.071 - 1TET C19 21 1.695 2.139 2.188 - 1TET N1 22 1.799 2.145 2.090 - 1TET C20 23 1.727 2.030 2.286 - 1TET C21 24 1.257 1.887 1.597 - 1TET C22 25 1.251 1.976 1.486 - 1TET H1 26 1.542 2.142 1.533 - 1TET H2 27 1.547 2.000 1.729 - 1TET H3 28 1.391 1.754 2.143 - 1TET H4 29 1.299 1.309 2.056 - 1TET H5 30 1.428 1.327 2.182 - 1TET H6 31 1.461 1.359 2.009 - 1TET H7 32 1.297 1.464 1.853 - 1TET H8 33 1.306 1.625 1.675 - 1TET H9 34 1.251 2.072 1.892 - 1TET H10 35 1.294 2.280 2.005 - 1TET H11 36 1.503 2.311 2.125 - 1TET H12 37 1.597 1.902 2.084 - 1TET H13 38 1.691 2.235 2.238 - 1TET H14 39 1.783 2.098 2.001 - 1TET H15 40 1.738 1.933 2.236 - 1TET H16 41 1.647 2.013 2.358 - 1TET H17 42 1.817 2.060 2.340 - 1TET H18 43 1.179 1.814 1.619 - 1TET H19 44 1.163 1.965 1.422 - 2TET C23 45 1.904 2.232 2.104 - 2TET O3 46 1.924 2.294 2.209 - 2TET C24 47 1.989 2.258 1.986 - 2TET C25 48 2.040 2.386 1.962 - 2TET C26 49 2.114 2.412 1.839 - 2TET C27 50 2.141 2.311 1.743 - 2TET C28 51 2.209 2.345 1.617 - 2TET C29 52 2.323 2.272 1.567 - 2TET C30 53 2.381 2.304 1.443 - 2TET C31 54 2.321 2.400 1.364 - 2TET O4 55 2.379 2.423 1.239 - 2TET C32 56 2.345 2.539 1.164 - 2TET C33 57 2.210 2.472 1.411 - 2TET C34 58 2.154 2.442 1.533 - 2TET C35 59 2.387 2.171 1.660 - 2TET C36 60 2.419 2.047 1.613 - 2TET C37 61 2.503 1.968 1.688 - 2TET C38 62 2.548 2.005 1.815 - 2TET C39 63 2.510 2.131 1.864 - 2TET C40 64 2.428 2.216 1.788 - 2TET C41 65 2.559 2.170 1.998 - 2TET N2 66 2.464 2.258 2.062 - 2TET C42 67 2.686 2.254 1.962 - 2TET C43 68 2.092 2.177 1.780 - 2TET C44 69 2.018 2.152 1.895 - 2TET H20 70 2.028 2.473 2.027 - 2TET H21 71 2.129 2.515 1.809 - 2TET H22 72 2.471 2.251 1.414 - 2TET H23 73 2.356 2.632 1.221 - 2TET H24 74 2.240 2.534 1.134 - 2TET H25 75 2.396 2.546 1.067 - 2TET H26 76 2.156 2.545 1.350 - 2TET H27 77 2.063 2.492 1.565 - 2TET H28 78 2.382 2.013 1.517 - 2TET H29 79 2.536 1.874 1.645 - 2TET H30 80 2.610 1.939 1.874 - 2TET H31 81 2.404 2.315 1.826 - 2TET H32 82 2.573 2.083 2.062 - 2TET H33 83 2.382 2.292 2.012 - 2TET H34 84 2.739 2.280 2.055 - 2TET H35 85 2.656 2.347 1.914 - 2TET H36 86 2.753 2.199 1.895 - 2TET H37 87 2.110 2.093 1.714 - 2TET H38 88 1.981 2.055 1.924 - 3TET C45 89 2.476 2.298 2.194 - 3TET O5 90 2.558 2.240 2.268 - 3TET C46 91 2.383 2.406 2.241 - 3TET C47 92 2.314 2.495 2.158 - 3TET C48 93 2.230 2.599 2.211 - 3TET C49 94 2.224 2.622 2.348 - 3TET C50 95 2.157 2.740 2.399 - 3TET C51 96 2.080 2.741 2.522 - 3TET C52 97 2.024 2.866 2.560 - 3TET C53 98 2.045 2.981 2.491 - 3TET O6 99 1.991 3.096 2.540 - 3TET C54 100 2.086 3.205 2.563 - 3TET C55 101 2.121 2.978 2.373 - 3TET C56 102 2.170 2.856 2.325 - 3TET C57 103 2.053 2.623 2.614 - 3TET C58 104 2.079 2.635 2.750 - 3TET C59 105 2.060 2.528 2.839 - 3TET C60 106 2.012 2.408 2.785 - 3TET C61 107 1.981 2.391 2.646 - 3TET C62 108 2.007 2.501 2.560 - 3TET C63 109 1.915 2.267 2.593 - 3TET N3 110 1.996 2.212 2.489 - 3TET C64 111 1.776 2.296 2.529 - 3TET C65 112 2.297 2.538 2.431 - 3TET C66 113 2.372 2.431 2.379 - 3TET H39 114 2.327 2.489 2.050 - 3TET H40 115 2.176 2.668 2.148 - 3TET H41 116 1.963 2.876 2.650 - 3TET H42 117 2.124 3.198 2.666 - 3TET H43 118 2.034 3.301 2.554 - 3TET H44 119 2.177 3.211 2.503 - 3TET H45 120 2.139 3.069 2.317 - 3TET H46 121 2.219 2.854 2.229 - 3TET H47 122 2.105 2.730 2.797 - 3TET H48 123 2.077 2.533 2.946 - 3TET H49 124 1.995 2.325 2.855 - 3TET H50 125 1.988 2.500 2.454 - 3TET H51 126 1.897 2.195 2.673 - 3TET H52 127 1.983 2.227 2.389 - 3TET H53 128 1.774 2.362 2.443 - 3TET H54 129 1.705 2.330 2.605 - 3TET H55 130 1.741 2.200 2.489 - 3TET H56 131 2.294 2.554 2.538 - 3TET H57 132 2.429 2.376 2.454 - 4TET C67 133 2.085 2.104 2.519 - 4TET O7 134 2.091 2.074 2.638 - 4TET C68 135 2.177 2.034 2.420 - 4TET C69 136 2.196 2.092 2.294 - 4TET C70 137 2.272 2.022 2.202 - 4TET C71 138 2.334 1.902 2.232 - 4TET C72 139 2.402 1.825 2.125 - 4TET C73 140 2.524 1.754 2.149 - 4TET C74 141 2.568 1.673 2.044 - 4TET C75 142 2.507 1.659 1.918 - 4TET O8 143 2.558 1.568 1.828 - 4TET C76 144 2.480 1.514 1.717 - 4TET C77 145 2.393 1.738 1.897 - 4TET C78 146 2.335 1.819 1.997 - 4TET C79 147 2.602 1.756 2.273 - 4TET C80 148 2.639 1.643 2.337 - 4TET C81 149 2.727 1.645 2.449 - 4TET C82 150 2.777 1.769 2.495 - 4TET C83 151 2.737 1.886 2.426 - 4TET C84 152 2.656 1.878 2.312 - 4TET C85 153 2.799 2.024 2.465 - 4TET N4 154 2.693 2.116 2.507 - 4TET C86 155 2.880 2.079 2.345 - 4TET C87 156 2.313 1.853 2.364 - 4TET C88 157 2.244 1.921 2.457 - 4TET H58 158 2.141 2.182 2.269 - 4TET H59 159 2.292 2.059 2.102 - 4TET H60 160 2.663 1.621 2.058 - 4TET H61 161 2.545 1.454 1.655 - 4TET H62 162 2.446 1.598 1.656 - 4TET H63 163 2.395 1.456 1.754 - 4TET H64 164 2.348 1.737 1.799 - 4TET H65 165 2.239 1.870 1.994 - 4TET H66 166 2.604 1.544 2.308 - 4TET H67 167 2.747 1.546 2.486 - 4TET H68 168 2.848 1.773 2.577 - 4TET H69 169 2.635 1.967 2.253 - 4TET H70 170 2.865 2.014 2.551 - 4TET H71 171 2.647 2.170 2.432 - 4TET H72 172 2.930 2.172 2.376 - 4TET H73 173 2.813 2.096 2.261 - 4TET H74 174 2.957 2.007 2.314 - 4TET H75 175 2.351 1.756 2.393 - 4TET H76 176 2.225 1.874 2.553 - 5CAP C89 177 1.397 2.361 1.237 - 5CAP O9 178 1.430 2.270 1.341 - 5CAP H77 179 1.400 2.311 1.139 - 5CAP H78 180 1.465 2.447 1.230 - 5CAP H79 181 1.296 2.395 1.260 - 6CAP C90 182 2.574 2.306 2.876 - 6CAP C91 183 2.483 2.239 2.771 - 6CAP C92 184 2.371 2.343 2.745 - 6CAP C93 185 2.422 2.107 2.827 - 6CAP O10 186 2.547 2.215 2.643 - 6CAP C94 187 2.646 2.127 2.632 - 6CAP O11 188 2.700 2.075 2.723 - 6CAP H80 189 2.516 2.347 2.960 - 6CAP H81 190 2.625 2.392 2.832 - 6CAP H82 191 2.652 2.241 2.917 - 6CAP H83 192 2.298 2.290 2.685 - 6CAP H84 193 2.410 2.433 2.695 - 6CAP H85 194 2.321 2.389 2.832 - 6CAP H86 195 2.364 2.055 2.750 - 6CAP H87 196 2.502 2.045 2.869 - 6CAP H88 197 2.354 2.138 2.906 - 4.32023 4.32023 4.32023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188000.0 - 197 - 1TET C1 1 1.149 2.323 1.606 - 1TET O1 2 1.035 2.369 1.598 - 1TET C2 3 1.174 2.216 1.707 - 1TET C3 4 1.296 2.158 1.717 - 1TET C4 5 1.328 2.049 1.805 - 1TET C5 6 1.226 2.010 1.890 - 1TET C6 7 1.248 1.901 1.981 - 1TET C7 8 1.356 1.896 2.070 - 1TET C8 9 1.374 1.775 2.150 - 1TET C9 10 1.283 1.669 2.137 - 1TET O2 11 1.305 1.558 2.214 - 1TET C10 12 1.297 1.428 2.149 - 1TET C11 13 1.172 1.678 2.052 - 1TET C12 14 1.158 1.792 1.974 - 1TET C13 15 1.448 2.010 2.101 - 1TET C14 16 1.406 2.137 2.115 - 1TET C15 17 1.486 2.238 2.150 - 1TET C16 18 1.622 2.217 2.174 - 1TET C17 19 1.680 2.091 2.151 - 1TET C18 20 1.590 1.989 2.114 - 1TET C19 21 1.831 2.077 2.179 - 1TET N1 22 1.898 2.123 2.062 - 1TET C20 23 1.874 1.938 2.204 - 1TET C21 24 1.100 2.075 1.885 - 1TET C22 25 1.074 2.179 1.794 - 1TET H1 26 1.376 2.186 1.649 - 1TET H2 27 1.425 2.001 1.800 - 1TET H3 28 1.454 1.764 2.222 - 1TET H4 29 1.207 1.384 2.193 - 1TET H5 30 1.388 1.376 2.180 - 1TET H6 31 1.300 1.432 2.040 - 1TET H7 32 1.089 1.610 2.058 - 1TET H8 33 1.069 1.799 1.913 - 1TET H9 34 1.300 2.161 2.105 - 1TET H10 35 1.445 2.336 2.173 - 1TET H11 36 1.673 2.304 2.211 - 1TET H12 37 1.635 1.891 2.097 - 1TET H13 38 1.852 2.138 2.267 - 1TET H14 39 1.874 2.082 1.973 - 1TET H15 40 1.877 1.867 2.120 - 1TET H16 41 1.807 1.896 2.279 - 1TET H17 42 1.977 1.935 2.237 - 1TET H18 43 1.023 2.042 1.954 - 1TET H19 44 0.975 2.222 1.796 - 2TET C23 45 1.981 2.229 2.051 - 2TET O3 46 1.992 2.306 2.147 - 2TET C24 47 2.053 2.259 1.922 - 2TET C25 48 2.079 2.393 1.885 - 2TET C26 49 2.152 2.416 1.765 - 2TET C27 50 2.200 2.310 1.680 - 2TET C28 51 2.283 2.335 1.560 - 2TET C29 52 2.395 2.257 1.530 - 2TET C30 53 2.476 2.288 1.420 - 2TET C31 54 2.438 2.384 1.328 - 2TET O4 55 2.518 2.421 1.216 - 2TET C32 56 2.631 2.333 1.180 - 2TET C33 57 2.325 2.459 1.357 - 2TET C34 58 2.248 2.442 1.471 - 2TET C35 59 2.450 2.160 1.621 - 2TET C36 60 2.461 2.027 1.584 - 2TET C37 61 2.510 1.926 1.666 - 2TET C38 62 2.547 1.959 1.793 - 2TET C39 63 2.532 2.087 1.844 - 2TET C40 64 2.489 2.187 1.753 - 2TET C41 65 2.577 2.126 1.980 - 2TET N2 66 2.494 2.227 2.035 - 2TET C42 67 2.727 2.170 1.967 - 2TET C43 68 2.171 2.182 1.717 - 2TET C44 69 2.103 2.154 1.839 - 2TET H20 70 2.045 2.470 1.953 - 2TET H21 71 2.173 2.519 1.733 - 2TET H22 72 2.566 2.228 1.407 - 2TET H23 73 2.601 2.229 1.198 - 2TET H24 74 2.718 2.351 1.243 - 2TET H25 75 2.651 2.345 1.073 - 2TET H26 76 2.301 2.540 1.288 - 2TET H27 77 2.162 2.506 1.489 - 2TET H28 78 2.430 2.001 1.484 - 2TET H29 79 2.518 1.823 1.636 - 2TET H30 80 2.588 1.876 1.849 - 2TET H31 81 2.477 2.289 1.788 - 2TET H32 82 2.573 2.037 2.043 - 2TET H33 83 2.418 2.261 1.976 - 2TET H34 84 2.768 2.199 2.063 - 2TET H35 85 2.738 2.252 1.897 - 2TET H36 86 2.789 2.085 1.934 - 2TET H37 87 2.207 2.098 1.659 - 2TET H38 88 2.082 2.052 1.872 - 3TET C45 89 2.494 2.276 2.165 - 3TET O5 90 2.577 2.230 2.247 - 3TET C46 91 2.410 2.391 2.200 - 3TET C47 92 2.342 2.462 2.100 - 3TET C48 93 2.269 2.577 2.137 - 3TET C49 94 2.262 2.623 2.274 - 3TET C50 95 2.195 2.746 2.299 - 3TET C51 96 2.101 2.769 2.406 - 3TET C52 97 2.043 2.896 2.416 - 3TET C53 98 2.068 3.001 2.323 - 3TET O6 99 2.007 3.119 2.332 - 3TET C54 100 1.878 3.130 2.390 - 3TET C55 101 2.152 2.985 2.218 - 3TET C56 102 2.218 2.857 2.211 - 3TET C57 103 2.068 2.671 2.514 - 3TET C58 104 2.081 2.705 2.645 - 3TET C59 105 2.050 2.615 2.743 - 3TET C60 106 2.005 2.482 2.716 - 3TET C61 107 1.992 2.448 2.584 - 3TET C62 108 2.021 2.546 2.483 - 3TET C63 109 1.938 2.309 2.552 - 3TET N3 110 2.037 2.232 2.478 - 3TET C64 111 1.814 2.316 2.462 - 3TET C65 112 2.331 2.546 2.371 - 3TET C66 113 2.400 2.428 2.337 - 3TET H39 114 2.343 2.435 1.995 - 3TET H40 115 2.211 2.631 2.062 - 3TET H41 116 1.970 2.911 2.494 - 3TET H42 117 1.810 3.071 2.329 - 3TET H43 118 1.837 3.232 2.388 - 3TET H44 119 1.880 3.100 2.495 - 3TET H45 120 2.170 3.061 2.142 - 3TET H46 121 2.284 2.847 2.125 - 3TET H47 122 2.122 2.800 2.677 - 3TET H48 123 2.061 2.650 2.844 - 3TET H49 124 1.980 2.416 2.797 - 3TET H50 125 2.018 2.510 2.380 - 3TET H51 126 1.900 2.256 2.640 - 3TET H52 127 2.069 2.275 2.392 - 3TET H53 128 1.836 2.341 2.358 - 3TET H54 129 1.741 2.390 2.494 - 3TET H55 130 1.754 2.225 2.467 - 3TET H56 131 2.327 2.578 2.474 - 3TET H57 132 2.453 2.364 2.406 - 4TET C67 133 2.082 2.103 2.501 - 4TET O7 134 2.043 2.035 2.591 - 4TET C68 135 2.161 2.025 2.398 - 4TET C69 136 2.203 2.082 2.275 - 4TET C70 137 2.268 2.006 2.180 - 4TET C71 138 2.294 1.865 2.206 - 4TET C72 139 2.355 1.784 2.105 - 4TET C73 140 2.469 1.702 2.135 - 4TET C74 141 2.512 1.610 2.039 - 4TET C75 142 2.458 1.601 1.913 - 4TET O8 143 2.507 1.519 1.818 - 4TET C76 144 2.650 1.526 1.794 - 4TET C77 145 2.354 1.683 1.878 - 4TET C78 146 2.306 1.772 1.976 - 4TET C79 147 2.548 1.706 2.256 - 4TET C80 148 2.576 1.593 2.333 - 4TET C81 149 2.667 1.597 2.439 - 4TET C82 150 2.722 1.718 2.481 - 4TET C83 151 2.684 1.836 2.415 - 4TET C84 152 2.610 1.827 2.295 - 4TET C85 153 2.748 1.971 2.464 - 4TET N4 154 2.648 2.071 2.488 - 4TET C86 155 2.844 2.022 2.358 - 4TET C87 156 2.255 1.813 2.330 - 4TET C88 157 2.198 1.897 2.427 - 4TET H58 158 2.181 2.184 2.245 - 4TET H59 159 2.290 2.037 2.078 - 4TET H60 160 2.597 1.547 2.059 - 4TET H61 161 2.692 1.427 1.812 - 4TET H62 162 2.707 1.603 1.847 - 4TET H63 163 2.662 1.535 1.685 - 4TET H64 164 2.307 1.679 1.781 - 4TET H65 165 2.223 1.837 1.947 - 4TET H66 166 2.542 1.498 2.293 - 4TET H67 167 2.688 1.508 2.500 - 4TET H68 168 2.794 1.726 2.563 - 4TET H69 169 2.580 1.912 2.235 - 4TET H70 170 2.800 1.951 2.558 - 4TET H71 171 2.609 2.107 2.402 - 4TET H72 172 2.883 2.121 2.385 - 4TET H73 173 2.792 2.021 2.262 - 4TET H74 174 2.926 1.949 2.355 - 4TET H75 175 2.271 1.709 2.355 - 4TET H76 176 2.181 1.849 2.523 - 5CAP C89 177 1.228 2.486 1.452 - 5CAP O9 178 1.252 2.367 1.530 - 5CAP H77 179 1.322 2.508 1.401 - 5CAP H78 180 1.203 2.565 1.523 - 5CAP H79 181 1.141 2.468 1.388 - 6CAP C90 182 2.552 2.293 2.821 - 6CAP C91 183 2.436 2.239 2.738 - 6CAP C92 184 2.341 2.355 2.696 - 6CAP C93 185 2.359 2.122 2.805 - 6CAP O10 186 2.500 2.187 2.614 - 6CAP C94 187 2.590 2.086 2.609 - 6CAP O11 188 2.620 2.015 2.698 - 6CAP H80 189 2.506 2.335 2.912 - 6CAP H81 190 2.593 2.386 2.779 - 6CAP H82 191 2.625 2.219 2.854 - 6CAP H83 192 2.285 2.331 2.605 - 6CAP H84 193 2.396 2.447 2.677 - 6CAP H85 194 2.269 2.371 2.777 - 6CAP H86 195 2.293 2.079 2.729 - 6CAP H87 196 2.420 2.041 2.847 - 6CAP H88 197 2.289 2.163 2.879 - 4.32145 4.32145 4.32145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 191200.0 - 197 - 1TET C1 1 0.933 2.227 1.748 - 1TET O1 2 0.818 2.192 1.781 - 1TET C2 3 1.045 2.124 1.752 - 1TET C3 4 1.174 2.158 1.709 - 1TET C4 5 1.272 2.063 1.716 - 1TET C5 6 1.246 1.931 1.748 - 1TET C6 7 1.346 1.826 1.750 - 1TET C7 8 1.453 1.822 1.849 - 1TET C8 9 1.535 1.702 1.844 - 1TET C9 10 1.517 1.596 1.755 - 1TET O2 11 1.595 1.491 1.770 - 1TET C10 12 1.624 1.421 1.643 - 1TET C11 13 1.402 1.600 1.675 - 1TET C12 14 1.321 1.713 1.667 - 1TET C13 15 1.485 1.927 1.947 - 1TET C14 16 1.383 1.986 2.022 - 1TET C15 17 1.412 2.080 2.114 - 1TET C16 18 1.539 2.125 2.134 - 1TET C17 19 1.645 2.068 2.064 - 1TET C18 20 1.615 1.971 1.962 - 1TET C19 21 1.782 2.108 2.103 - 1TET N1 22 1.847 2.161 1.988 - 1TET C20 23 1.859 1.990 2.164 - 1TET C21 24 1.113 1.894 1.773 - 1TET C22 25 1.019 1.991 1.785 - 1TET H1 26 1.200 2.259 1.678 - 1TET H2 27 1.370 2.092 1.682 - 1TET H3 28 1.603 1.686 1.927 - 1TET H4 29 1.724 1.380 1.656 - 1TET H5 30 1.610 1.479 1.552 - 1TET H6 31 1.560 1.331 1.648 - 1TET H7 32 1.371 1.509 1.624 - 1TET H8 33 1.238 1.726 1.599 - 1TET H9 34 1.280 1.952 2.018 - 1TET H10 35 1.328 2.121 2.169 - 1TET H11 36 1.563 2.197 2.212 - 1TET H12 37 1.691 1.913 1.912 - 1TET H13 38 1.771 2.183 2.183 - 1TET H14 39 1.848 2.116 1.897 - 1TET H15 40 1.783 1.930 2.216 - 1TET H16 41 1.930 2.027 2.239 - 1TET H17 42 1.907 1.919 2.096 - 1TET H18 43 1.082 1.791 1.781 - 1TET H19 44 0.918 1.955 1.804 - 2TET C23 45 1.941 2.259 1.992 - 2TET O3 46 1.942 2.327 2.098 - 2TET C24 47 2.033 2.291 1.881 - 2TET C25 48 2.097 2.415 1.872 - 2TET C26 49 2.185 2.448 1.767 - 2TET C27 50 2.226 2.352 1.672 - 2TET C28 51 2.322 2.380 1.570 - 2TET C29 52 2.442 2.310 1.536 - 2TET C30 53 2.522 2.338 1.424 - 2TET C31 54 2.480 2.434 1.329 - 2TET O4 55 2.541 2.442 1.205 - 2TET C32 56 2.486 2.519 1.103 - 2TET C33 57 2.359 2.505 1.362 - 2TET C34 58 2.289 2.484 1.478 - 2TET C35 59 2.473 2.197 1.624 - 2TET C36 60 2.469 2.064 1.580 - 2TET C37 61 2.491 1.952 1.657 - 2TET C38 62 2.535 1.970 1.789 - 2TET C39 63 2.545 2.104 1.837 - 2TET C40 64 2.511 2.218 1.760 - 2TET C41 65 2.580 2.120 1.988 - 2TET N2 66 2.492 2.221 2.041 - 2TET C42 67 2.727 2.150 2.001 - 2TET C43 68 2.165 2.224 1.680 - 2TET C44 69 2.065 2.201 1.774 - 2TET H20 70 2.084 2.482 1.956 - 2TET H21 71 2.228 2.549 1.766 - 2TET H22 72 2.615 2.286 1.403 - 2TET H23 73 2.544 2.501 1.011 - 2TET H24 74 2.508 2.623 1.129 - 2TET H25 75 2.379 2.505 1.086 - 2TET H26 76 2.315 2.576 1.291 - 2TET H27 77 2.201 2.545 1.495 - 2TET H28 78 2.448 2.045 1.475 - 2TET H29 79 2.480 1.849 1.625 - 2TET H30 80 2.547 1.885 1.855 - 2TET H31 81 2.522 2.316 1.804 - 2TET H32 82 2.559 2.021 2.029 - 2TET H33 83 2.434 2.273 1.976 - 2TET H34 84 2.754 2.255 1.988 - 2TET H35 85 2.783 2.092 1.927 - 2TET H36 86 2.763 2.116 2.098 - 2TET H37 87 2.189 2.149 1.605 - 2TET H38 88 2.011 2.106 1.767 - 3TET C45 89 2.486 2.251 2.176 - 3TET O5 90 2.537 2.174 2.253 - 3TET C46 91 2.409 2.370 2.231 - 3TET C47 92 2.289 2.413 2.172 - 3TET C48 93 2.215 2.523 2.218 - 3TET C49 94 2.259 2.593 2.330 - 3TET C50 95 2.185 2.714 2.371 - 3TET C51 96 2.170 2.753 2.511 - 3TET C52 97 2.093 2.871 2.536 - 3TET C53 98 2.052 2.956 2.433 - 3TET O6 99 1.988 3.075 2.456 - 3TET C54 100 1.915 3.102 2.577 - 3TET C55 101 2.073 2.923 2.299 - 3TET C56 102 2.140 2.800 2.266 - 3TET C57 103 2.192 2.675 2.631 - 3TET C58 104 2.256 2.729 2.743 - 3TET C59 105 2.279 2.649 2.857 - 3TET C60 106 2.215 2.515 2.861 - 3TET C61 107 2.142 2.469 2.750 - 3TET C62 108 2.135 2.545 2.634 - 3TET C63 109 2.086 2.328 2.755 - 3TET N3 110 2.122 2.263 2.627 - 3TET C64 111 1.932 2.337 2.775 - 3TET C65 112 2.363 2.535 2.403 - 3TET C66 113 2.440 2.431 2.354 - 3TET H39 114 2.252 2.357 2.086 - 3TET H40 115 2.127 2.562 2.170 - 3TET H41 116 2.068 2.889 2.640 - 3TET H42 117 1.838 3.175 2.549 - 3TET H43 118 1.981 3.143 2.654 - 3TET H44 119 1.865 3.015 2.619 - 3TET H45 120 2.034 2.984 2.219 - 3TET H46 121 2.164 2.787 2.161 - 3TET H47 122 2.302 2.826 2.726 - 3TET H48 123 2.339 2.691 2.936 - 3TET H49 124 2.215 2.457 2.952 - 3TET H50 125 2.087 2.511 2.544 - 3TET H51 126 2.133 2.280 2.840 - 3TET H52 127 2.173 2.320 2.559 - 3TET H53 128 1.893 2.406 2.700 - 3TET H54 129 1.897 2.375 2.873 - 3TET H55 130 1.889 2.238 2.760 - 3TET H56 131 2.387 2.587 2.495 - 3TET H57 132 2.529 2.399 2.406 - 4TET C67 133 2.106 2.125 2.605 - 4TET O7 134 2.053 2.065 2.699 - 4TET C68 135 2.145 2.058 2.477 - 4TET C69 136 2.179 2.128 2.361 - 4TET C70 137 2.213 2.062 2.243 - 4TET C71 138 2.221 1.925 2.240 - 4TET C72 139 2.268 1.860 2.116 - 4TET C73 140 2.367 1.760 2.111 - 4TET C74 141 2.401 1.695 1.998 - 4TET C75 142 2.331 1.720 1.875 - 4TET O8 143 2.358 1.659 1.756 - 4TET C76 144 2.458 1.560 1.754 - 4TET C77 145 2.232 1.821 1.877 - 4TET C78 146 2.196 1.890 1.993 - 4TET C79 147 2.449 1.736 2.227 - 4TET C80 148 2.443 1.605 2.282 - 4TET C81 149 2.512 1.579 2.397 - 4TET C82 150 2.605 1.666 2.448 - 4TET C83 151 2.614 1.797 2.391 - 4TET C84 152 2.535 1.829 2.278 - 4TET C85 153 2.699 1.902 2.458 - 4TET N4 154 2.626 2.025 2.492 - 4TET C86 155 2.819 1.940 2.361 - 4TET C87 156 2.185 1.850 2.349 - 4TET C88 157 2.148 1.914 2.474 - 4TET H58 158 2.178 2.236 2.356 - 4TET H59 159 2.248 2.122 2.161 - 4TET H60 160 2.483 1.624 1.997 - 4TET H61 161 2.556 1.606 1.769 - 4TET H62 162 2.457 1.513 1.655 - 4TET H63 163 2.438 1.476 1.821 - 4TET H64 164 2.182 1.838 1.782 - 4TET H65 165 2.112 1.958 1.989 - 4TET H66 166 2.374 1.530 2.243 - 4TET H67 167 2.493 1.485 2.448 - 4TET H68 168 2.657 1.638 2.539 - 4TET H69 169 2.540 1.933 2.245 - 4TET H70 170 2.756 1.863 2.542 - 4TET H71 171 2.583 2.079 2.418 - 4TET H72 172 2.878 1.849 2.342 - 4TET H73 173 2.884 2.010 2.415 - 4TET H74 174 2.787 1.983 2.266 - 4TET H75 175 2.187 1.742 2.338 - 4TET H76 176 2.122 1.863 2.565 - 5CAP C89 177 0.865 2.452 1.707 - 5CAP O9 178 0.965 2.352 1.697 - 5CAP H77 179 0.901 2.546 1.665 - 5CAP H78 180 0.852 2.463 1.815 - 5CAP H79 181 0.773 2.423 1.657 - 6CAP C90 182 2.678 2.266 2.846 - 6CAP C91 183 2.545 2.258 2.767 - 6CAP C92 184 2.507 2.404 2.730 - 6CAP C93 185 2.432 2.194 2.847 - 6CAP O10 186 2.561 2.196 2.640 - 6CAP C94 187 2.606 2.071 2.622 - 6CAP O11 188 2.629 1.990 2.714 - 6CAP H80 189 2.769 2.286 2.786 - 6CAP H81 190 2.691 2.169 2.895 - 6CAP H82 191 2.673 2.341 2.924 - 6CAP H83 192 2.503 2.463 2.822 - 6CAP H84 193 2.411 2.410 2.677 - 6CAP H85 194 2.588 2.437 2.664 - 6CAP H86 195 2.415 2.256 2.936 - 6CAP H87 196 2.339 2.184 2.790 - 6CAP H88 197 2.451 2.096 2.889 - 4.32538 4.32538 4.32538 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192000.0 - 197 - 1TET C1 1 1.224 2.402 1.685 - 1TET O1 2 1.138 2.429 1.603 - 1TET C2 3 1.239 2.262 1.727 - 1TET C3 4 1.363 2.226 1.789 - 1TET C4 5 1.390 2.094 1.822 - 1TET C5 6 1.295 1.997 1.810 - 1TET C6 7 1.330 1.855 1.841 - 1TET C7 8 1.406 1.811 1.957 - 1TET C8 9 1.426 1.674 1.975 - 1TET C9 10 1.372 1.582 1.888 - 1TET O2 11 1.400 1.460 1.914 - 1TET C10 12 1.354 1.355 1.835 - 1TET C11 13 1.299 1.624 1.776 - 1TET C12 14 1.286 1.756 1.749 - 1TET C13 15 1.465 1.900 2.057 - 1TET C14 16 1.381 1.987 2.135 - 1TET C15 17 1.437 2.078 2.218 - 1TET C16 18 1.574 2.085 2.239 - 1TET C17 19 1.657 1.999 2.166 - 1TET C18 20 1.601 1.905 2.079 - 1TET C19 21 1.812 1.999 2.187 - 1TET N1 22 1.873 2.066 2.073 - 1TET C20 23 1.870 1.857 2.203 - 1TET C21 24 1.169 2.034 1.751 - 1TET C22 25 1.136 2.163 1.710 - 1TET H1 26 1.444 2.297 1.800 - 1TET H2 27 1.488 2.063 1.860 - 1TET H3 28 1.476 1.638 2.064 - 1TET H4 29 1.246 1.342 1.836 - 1TET H5 30 1.403 1.259 1.855 - 1TET H6 31 1.382 1.370 1.730 - 1TET H7 32 1.247 1.556 1.710 - 1TET H8 33 1.236 1.789 1.659 - 1TET H9 34 1.277 1.997 2.110 - 1TET H10 35 1.373 2.151 2.266 - 1TET H11 36 1.615 2.161 2.305 - 1TET H12 37 1.659 1.829 2.027 - 1TET H13 38 1.840 2.068 2.268 - 1TET H14 39 1.866 2.010 1.989 - 1TET H15 40 1.978 1.870 2.209 - 1TET H16 41 1.842 1.789 2.121 - 1TET H17 42 1.839 1.808 2.294 - 1TET H18 43 1.094 1.956 1.739 - 1TET H19 44 1.038 2.187 1.672 - 2TET C23 45 1.937 2.188 2.063 - 2TET O3 46 1.941 2.266 2.157 - 2TET C24 47 2.009 2.230 1.937 - 2TET C25 48 2.057 2.360 1.927 - 2TET C26 49 2.125 2.396 1.810 - 2TET C27 50 2.151 2.300 1.710 - 2TET C28 51 2.217 2.336 1.581 - 2TET C29 52 2.335 2.267 1.536 - 2TET C30 53 2.398 2.304 1.419 - 2TET C31 54 2.349 2.414 1.348 - 2TET O4 55 2.411 2.460 1.238 - 2TET C32 56 2.483 2.372 1.154 - 2TET C33 57 2.233 2.483 1.390 - 2TET C34 58 2.174 2.442 1.509 - 2TET C35 59 2.401 2.164 1.620 - 2TET C36 60 2.419 2.031 1.571 - 2TET C37 61 2.486 1.936 1.648 - 2TET C38 62 2.527 1.971 1.778 - 2TET C39 63 2.512 2.102 1.825 - 2TET C40 64 2.440 2.197 1.750 - 2TET C41 65 2.565 2.146 1.961 - 2TET N2 66 2.485 2.253 2.024 - 2TET C42 67 2.712 2.191 1.933 - 2TET C43 68 2.099 2.171 1.725 - 2TET C44 69 2.025 2.140 1.835 - 2TET H20 70 2.043 2.436 2.003 - 2TET H21 71 2.153 2.499 1.789 - 2TET H22 72 2.486 2.249 1.388 - 2TET H23 73 2.576 2.338 1.201 - 2TET H24 74 2.496 2.433 1.064 - 2TET H25 75 2.420 2.288 1.124 - 2TET H26 76 2.194 2.571 1.339 - 2TET H27 77 2.085 2.492 1.544 - 2TET H28 78 2.381 2.013 1.472 - 2TET H29 79 2.505 1.840 1.604 - 2TET H30 80 2.585 1.893 1.827 - 2TET H31 81 2.423 2.298 1.786 - 2TET H32 82 2.573 2.056 2.022 - 2TET H33 83 2.429 2.309 1.960 - 2TET H34 84 2.713 2.263 1.851 - 2TET H35 85 2.767 2.103 1.903 - 2TET H36 86 2.757 2.237 2.022 - 2TET H37 87 2.107 2.094 1.649 - 2TET H38 88 1.999 2.034 1.835 - 3TET C45 89 2.491 2.290 2.157 - 3TET O5 90 2.558 2.219 2.233 - 3TET C46 91 2.406 2.398 2.213 - 3TET C47 92 2.321 2.482 2.138 - 3TET C48 93 2.244 2.593 2.184 - 3TET C49 94 2.258 2.624 2.320 - 3TET C50 95 2.188 2.749 2.373 - 3TET C51 96 2.126 2.758 2.501 - 3TET C52 97 2.079 2.884 2.537 - 3TET C53 98 2.090 2.995 2.459 - 3TET O6 99 2.030 3.104 2.517 - 3TET C54 100 2.020 3.224 2.441 - 3TET C55 101 2.155 2.987 2.336 - 3TET C56 102 2.207 2.862 2.298 - 3TET C57 103 2.101 2.637 2.583 - 3TET C58 104 2.125 2.648 2.724 - 3TET C59 105 2.081 2.548 2.814 - 3TET C60 106 2.012 2.438 2.760 - 3TET C61 107 1.987 2.424 2.624 - 3TET C62 108 2.033 2.524 2.539 - 3TET C63 109 1.913 2.304 2.571 - 3TET N3 110 1.990 2.228 2.480 - 3TET C64 111 1.788 2.349 2.501 - 3TET C65 112 2.344 2.548 2.394 - 3TET C66 113 2.419 2.440 2.342 - 3TET H39 114 2.301 2.448 2.037 - 3TET H40 115 2.172 2.647 2.123 - 3TET H41 116 2.018 2.896 2.626 - 3TET H42 117 2.119 3.259 2.411 - 3TET H43 118 1.978 3.305 2.501 - 3TET H44 119 1.958 3.212 2.352 - 3TET H45 120 2.176 3.074 2.273 - 3TET H46 121 2.261 2.853 2.204 - 3TET H47 122 2.161 2.738 2.773 - 3TET H48 123 2.089 2.564 2.920 - 3TET H49 124 1.973 2.366 2.832 - 3TET H50 125 2.006 2.519 2.434 - 3TET H51 126 1.886 2.243 2.657 - 3TET H52 127 1.975 2.245 2.381 - 3TET H53 128 1.804 2.391 2.402 - 3TET H54 129 1.742 2.429 2.559 - 3TET H55 130 1.713 2.270 2.490 - 3TET H56 131 2.362 2.561 2.500 - 3TET H57 132 2.493 2.390 2.405 - 4TET C67 133 2.073 2.126 2.513 - 4TET O7 134 2.073 2.083 2.629 - 4TET C68 135 2.153 2.047 2.409 - 4TET C69 136 2.190 2.107 2.287 - 4TET C70 137 2.254 2.031 2.190 - 4TET C71 138 2.289 1.898 2.216 - 4TET C72 139 2.344 1.823 2.104 - 4TET C73 140 2.459 1.741 2.120 - 4TET C74 141 2.503 1.661 2.009 - 4TET C75 142 2.424 1.659 1.893 - 4TET O8 143 2.464 1.582 1.782 - 4TET C76 144 2.479 1.437 1.808 - 4TET C77 145 2.319 1.749 1.873 - 4TET C78 146 2.276 1.834 1.979 - 4TET C79 147 2.551 1.744 2.229 - 4TET C80 148 2.577 1.622 2.302 - 4TET C81 149 2.674 1.618 2.400 - 4TET C82 150 2.730 1.736 2.444 - 4TET C83 151 2.700 1.861 2.385 - 4TET C84 152 2.610 1.863 2.275 - 4TET C85 153 2.758 1.991 2.441 - 4TET N4 154 2.647 2.078 2.475 - 4TET C86 155 2.843 2.059 2.331 - 4TET C87 156 2.271 1.845 2.342 - 4TET C88 157 2.202 1.916 2.435 - 4TET H58 158 2.156 2.208 2.269 - 4TET H59 159 2.279 2.079 2.095 - 4TET H60 160 2.590 1.599 2.027 - 4TET H61 161 2.583 1.411 1.833 - 4TET H62 162 2.450 1.381 1.719 - 4TET H63 163 2.423 1.405 1.897 - 4TET H64 164 2.266 1.742 1.777 - 4TET H65 165 2.193 1.899 1.955 - 4TET H66 166 2.529 1.534 2.260 - 4TET H67 167 2.700 1.527 2.453 - 4TET H68 168 2.811 1.735 2.515 - 4TET H69 169 2.583 1.958 2.232 - 4TET H70 170 2.824 1.972 2.527 - 4TET H71 171 2.590 2.116 2.401 - 4TET H72 172 2.916 1.983 2.303 - 4TET H73 173 2.904 2.141 2.370 - 4TET H74 174 2.783 2.097 2.247 - 4TET H75 175 2.319 1.747 2.353 - 4TET H76 176 2.195 1.880 2.536 - 5CAP C89 177 1.292 2.627 1.709 - 5CAP O9 178 1.315 2.489 1.739 - 5CAP H77 179 1.327 2.650 1.608 - 5CAP H78 180 1.342 2.689 1.782 - 5CAP H79 181 1.189 2.661 1.711 - 6CAP C90 182 2.602 2.330 2.819 - 6CAP C91 183 2.487 2.252 2.752 - 6CAP C92 184 2.372 2.350 2.735 - 6CAP C93 185 2.420 2.149 2.842 - 6CAP O10 186 2.523 2.218 2.616 - 6CAP C94 187 2.616 2.116 2.605 - 6CAP O11 188 2.666 2.053 2.695 - 6CAP H80 189 2.692 2.269 2.831 - 6CAP H81 190 2.574 2.351 2.922 - 6CAP H82 191 2.627 2.422 2.766 - 6CAP H83 192 2.337 2.379 2.835 - 6CAP H84 193 2.292 2.293 2.686 - 6CAP H85 194 2.403 2.436 2.676 - 6CAP H86 195 2.483 2.061 2.853 - 6CAP H87 196 2.411 2.183 2.946 - 6CAP H88 197 2.321 2.123 2.801 - 4.32519 4.32519 4.32519 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198200.0 - 197 - 1TET C1 1 1.983 2.523 1.842 - 1TET O1 2 2.059 2.442 1.794 - 1TET C2 3 1.836 2.484 1.841 - 1TET C3 4 1.783 2.386 1.752 - 1TET C4 5 1.648 2.339 1.767 - 1TET C5 6 1.563 2.401 1.857 - 1TET C6 7 1.423 2.363 1.844 - 1TET C7 8 1.342 2.336 1.958 - 1TET C8 9 1.204 2.315 1.946 - 1TET C9 10 1.143 2.310 1.821 - 1TET O2 11 1.013 2.273 1.816 - 1TET C10 12 0.937 2.324 1.710 - 1TET C11 13 1.230 2.341 1.707 - 1TET C12 14 1.363 2.370 1.719 - 1TET C13 15 1.403 2.315 2.089 - 1TET C14 16 1.363 2.395 2.198 - 1TET C15 17 1.415 2.379 2.323 - 1TET C16 18 1.527 2.293 2.331 - 1TET C17 19 1.566 2.204 2.227 - 1TET C18 20 1.506 2.218 2.102 - 1TET C19 21 1.674 2.109 2.251 - 1TET N1 22 1.764 2.086 2.135 - 1TET C20 23 1.614 1.975 2.285 - 1TET C21 24 1.611 2.499 1.942 - 1TET C22 25 1.751 2.539 1.934 - 1TET H1 26 1.846 2.333 1.681 - 1TET H2 27 1.607 2.270 1.694 - 1TET H3 28 1.146 2.308 2.038 - 1TET H4 29 0.832 2.331 1.741 - 1TET H5 30 0.948 2.269 1.616 - 1TET H6 31 0.964 2.427 1.682 - 1TET H7 32 1.180 2.334 1.610 - 1TET H8 33 1.416 2.399 1.629 - 1TET H9 34 1.281 2.465 2.180 - 1TET H10 35 1.397 2.444 2.408 - 1TET H11 36 1.585 2.298 2.423 - 1TET H12 37 1.533 2.158 2.016 - 1TET H13 38 1.725 2.145 2.341 - 1TET H14 39 1.719 2.091 2.043 - 1TET H15 40 1.564 1.934 2.197 - 1TET H16 41 1.536 1.984 2.361 - 1TET H17 42 1.689 1.902 2.321 - 1TET H18 43 1.542 2.544 2.012 - 1TET H19 44 1.797 2.606 2.008 - 2TET C23 45 1.896 2.038 2.139 - 2TET O3 46 1.949 2.011 2.243 - 2TET C24 47 1.957 2.021 2.004 - 2TET C25 48 1.897 2.072 1.887 - 2TET C26 49 1.952 2.049 1.757 - 2TET C27 50 2.062 1.963 1.738 - 2TET C28 51 2.102 1.919 1.603 - 2TET C29 52 2.238 1.925 1.559 - 2TET C30 53 2.268 1.871 1.429 - 2TET C31 54 2.165 1.808 1.355 - 2TET O4 55 2.193 1.761 1.228 - 2TET C32 56 2.254 1.852 1.142 - 2TET C33 57 2.033 1.801 1.401 - 2TET C34 58 2.004 1.857 1.531 - 2TET C35 59 2.343 1.986 1.647 - 2TET C36 60 2.471 1.927 1.649 - 2TET C37 61 2.577 1.973 1.727 - 2TET C38 62 2.561 2.084 1.811 - 2TET C39 63 2.442 2.147 1.815 - 2TET C40 64 2.332 2.099 1.737 - 2TET C41 65 2.429 2.285 1.885 - 2TET N2 66 2.310 2.296 1.974 - 2TET C42 67 2.427 2.390 1.781 - 2TET C43 68 2.129 1.916 1.850 - 2TET C44 69 2.079 1.950 1.978 - 2TET H20 70 1.809 2.135 1.898 - 2TET H21 71 1.910 2.089 1.665 - 2TET H22 72 2.369 1.875 1.391 - 2TET H23 73 2.189 1.940 1.131 - 2TET H24 74 2.265 1.808 1.043 - 2TET H25 75 2.349 1.891 1.180 - 2TET H26 76 1.952 1.756 1.345 - 2TET H27 77 1.903 1.852 1.572 - 2TET H28 78 2.490 1.842 1.583 - 2TET H29 79 2.677 1.931 1.720 - 2TET H30 80 2.638 2.129 1.872 - 2TET H31 81 2.238 2.150 1.754 - 2TET H32 82 2.520 2.304 1.942 - 2TET H33 83 2.226 2.338 1.933 - 2TET H34 84 2.509 2.376 1.709 - 2TET H35 85 2.442 2.486 1.831 - 2TET H36 86 2.331 2.391 1.728 - 2TET H37 87 2.221 1.858 1.843 - 2TET H38 88 2.141 1.920 2.062 - 3TET C45 89 2.320 2.305 2.109 - 3TET O5 90 2.420 2.281 2.170 - 3TET C46 91 2.199 2.344 2.188 - 3TET C47 92 2.067 2.332 2.137 - 3TET C48 93 1.961 2.370 2.213 - 3TET C49 94 1.971 2.406 2.347 - 3TET C50 95 1.855 2.454 2.427 - 3TET C51 96 1.823 2.413 2.566 - 3TET C52 97 1.713 2.472 2.623 - 3TET C53 98 1.627 2.570 2.559 - 3TET O6 99 1.525 2.623 2.628 - 3TET C54 100 1.426 2.710 2.574 - 3TET C55 101 1.660 2.605 2.430 - 3TET C56 102 1.773 2.551 2.365 - 3TET C57 103 1.905 2.320 2.644 - 3TET C58 104 1.931 2.350 2.783 - 3TET C59 105 1.996 2.254 2.867 - 3TET C60 106 2.033 2.134 2.812 - 3TET C61 107 2.002 2.102 2.680 - 3TET C62 108 1.940 2.193 2.596 - 3TET C63 109 2.041 1.966 2.628 - 3TET N3 110 2.143 1.966 2.522 - 3TET C64 111 1.921 1.887 2.583 - 3TET C65 112 2.100 2.414 2.393 - 3TET C66 113 2.210 2.377 2.320 - 3TET H39 114 2.046 2.304 2.034 - 3TET H40 115 1.865 2.361 2.165 - 3TET H41 116 1.696 2.437 2.724 - 3TET H42 117 1.353 2.737 2.652 - 3TET H43 118 1.373 2.666 2.489 - 3TET H44 119 1.469 2.803 2.535 - 3TET H45 120 1.610 2.687 2.378 - 3TET H46 121 1.803 2.587 2.268 - 3TET H47 122 1.898 2.444 2.824 - 3TET H48 123 2.028 2.283 2.967 - 3TET H49 124 2.083 2.065 2.880 - 3TET H50 125 1.927 2.175 2.490 - 3TET H51 126 2.075 1.908 2.714 - 3TET H52 127 2.106 1.984 2.429 - 3TET H53 128 1.878 1.929 2.491 - 3TET H54 129 1.843 1.902 2.658 - 3TET H55 130 1.945 1.782 2.564 - 3TET H56 131 2.119 2.443 2.496 - 3TET H57 132 2.301 2.376 2.380 - 4TET C67 133 2.277 1.939 2.536 - 4TET O7 134 2.313 1.913 2.650 - 4TET C68 135 2.358 1.909 2.421 - 4TET C69 136 2.316 1.946 2.293 - 4TET C70 137 2.393 1.911 2.179 - 4TET C71 138 2.511 1.837 2.195 - 4TET C72 139 2.594 1.793 2.084 - 4TET C73 140 2.735 1.817 2.075 - 4TET C74 141 2.799 1.759 1.967 - 4TET C75 142 2.733 1.691 1.866 - 4TET O8 143 2.814 1.645 1.767 - 4TET C76 144 2.755 1.562 1.665 - 4TET C77 145 2.593 1.664 1.876 - 4TET C78 146 2.525 1.718 1.984 - 4TET C79 147 2.812 1.918 2.157 - 4TET C80 148 2.941 1.899 2.195 - 4TET C81 149 3.019 2.001 2.250 - 4TET C82 150 2.961 2.128 2.276 - 4TET C83 151 2.822 2.151 2.242 - 4TET C84 152 2.752 2.047 2.178 - 4TET C85 153 2.765 2.290 2.263 - 4TET N4 154 2.646 2.284 2.337 - 4TET C86 155 2.736 2.346 2.127 - 4TET C87 156 2.556 1.801 2.323 - 4TET C88 157 2.479 1.836 2.435 - 4TET H58 158 2.225 2.005 2.282 - 4TET H59 159 2.361 1.945 2.081 - 4TET H60 160 2.904 1.774 1.946 - 4TET H61 161 2.712 1.482 1.726 - 4TET H62 162 2.829 1.523 1.594 - 4TET H63 163 2.682 1.611 1.600 - 4TET H64 164 2.538 1.598 1.811 - 4TET H65 165 2.421 1.687 1.983 - 4TET H66 166 2.988 1.801 2.183 - 4TET H67 167 3.121 1.977 2.273 - 4TET H68 168 3.021 2.209 2.316 - 4TET H69 169 2.647 2.059 2.157 - 4TET H70 170 2.832 2.363 2.309 - 4TET H71 171 2.558 2.265 2.289 - 4TET H72 172 2.667 2.289 2.064 - 4TET H73 173 2.832 2.358 2.076 - 4TET H74 174 2.692 2.446 2.130 - 4TET H75 175 2.652 1.752 2.330 - 4TET H76 176 2.511 1.812 2.536 - 5CAP C89 177 2.160 2.654 1.922 - 5CAP O9 178 2.023 2.634 1.908 - 5CAP H77 179 2.206 2.566 1.967 - 5CAP H78 180 2.175 2.728 2.002 - 5CAP H79 181 2.214 2.687 1.831 - 6CAP C90 182 2.533 2.420 2.726 - 6CAP C91 183 2.482 2.294 2.660 - 6CAP C92 184 2.329 2.293 2.663 - 6CAP C93 185 2.546 2.179 2.730 - 6CAP O10 186 2.516 2.297 2.519 - 6CAP C94 187 2.638 2.292 2.471 - 6CAP O11 188 2.744 2.308 2.536 - 6CAP H80 189 2.485 2.506 2.678 - 6CAP H81 190 2.641 2.435 2.733 - 6CAP H82 191 2.508 2.419 2.832 - 6CAP H83 192 2.295 2.302 2.766 - 6CAP H84 193 2.290 2.201 2.620 - 6CAP H85 194 2.299 2.385 2.612 - 6CAP H86 195 2.532 2.085 2.673 - 6CAP H87 196 2.653 2.179 2.749 - 6CAP H88 197 2.500 2.166 2.828 - 4.32121 4.32121 4.32121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 199200.0 - 197 - 1TET C1 1 1.963 2.516 1.876 - 1TET O1 2 2.055 2.444 1.841 - 1TET C2 3 1.825 2.463 1.867 - 1TET C3 4 1.787 2.371 1.768 - 1TET C4 5 1.651 2.324 1.763 - 1TET C5 6 1.558 2.383 1.847 - 1TET C6 7 1.420 2.332 1.846 - 1TET C7 8 1.354 2.290 1.964 - 1TET C8 9 1.213 2.267 1.951 - 1TET C9 10 1.143 2.277 1.831 - 1TET O2 11 1.011 2.231 1.830 - 1TET C10 12 0.928 2.280 1.724 - 1TET C11 13 1.219 2.295 1.713 - 1TET C12 14 1.356 2.328 1.720 - 1TET C13 15 1.419 2.277 2.094 - 1TET C14 16 1.390 2.370 2.199 - 1TET C15 17 1.454 2.355 2.323 - 1TET C16 18 1.562 2.265 2.340 - 1TET C17 19 1.596 2.176 2.240 - 1TET C18 20 1.518 2.176 2.122 - 1TET C19 21 1.703 2.065 2.260 - 1TET N1 22 1.780 2.048 2.140 - 1TET C20 23 1.630 1.942 2.313 - 1TET C21 24 1.600 2.484 1.934 - 1TET C22 25 1.727 2.526 1.941 - 1TET H1 26 1.865 2.329 1.705 - 1TET H2 27 1.622 2.248 1.690 - 1TET H3 28 1.154 2.233 2.035 - 1TET H4 29 0.926 2.390 1.719 - 1TET H5 30 0.825 2.247 1.735 - 1TET H6 31 0.960 2.240 1.626 - 1TET H7 32 1.172 2.300 1.615 - 1TET H8 33 1.411 2.354 1.629 - 1TET H9 34 1.314 2.446 2.191 - 1TET H10 35 1.423 2.405 2.414 - 1TET H11 36 1.605 2.264 2.440 - 1TET H12 37 1.533 2.100 2.045 - 1TET H13 38 1.774 2.097 2.337 - 1TET H14 39 1.737 2.075 2.053 - 1TET H15 40 1.571 1.898 2.231 - 1TET H16 41 1.566 1.962 2.398 - 1TET H17 42 1.702 1.874 2.356 - 1TET H18 43 1.523 2.528 1.997 - 1TET H19 44 1.755 2.598 2.018 - 2TET C23 45 1.907 2.010 2.126 - 2TET O3 46 1.966 1.975 2.229 - 2TET C24 47 1.961 1.990 1.993 - 2TET C25 48 1.905 2.053 1.878 - 2TET C26 49 1.955 2.024 1.749 - 2TET C27 50 2.072 1.953 1.734 - 2TET C28 51 2.123 1.929 1.597 - 2TET C29 52 2.259 1.945 1.559 - 2TET C30 53 2.297 1.923 1.428 - 2TET C31 54 2.204 1.891 1.327 - 2TET O4 55 2.238 1.874 1.193 - 2TET C32 56 2.362 1.927 1.145 - 2TET C33 57 2.068 1.871 1.370 - 2TET C34 58 2.029 1.885 1.505 - 2TET C35 59 2.359 2.006 1.655 - 2TET C36 60 2.481 1.943 1.678 - 2TET C37 61 2.573 2.002 1.765 - 2TET C38 62 2.550 2.125 1.828 - 2TET C39 63 2.433 2.196 1.800 - 2TET C40 64 2.341 2.132 1.712 - 2TET C41 65 2.405 2.322 1.870 - 2TET N2 66 2.287 2.306 1.954 - 2TET C42 67 2.406 2.438 1.772 - 2TET C43 68 2.137 1.903 1.846 - 2TET C44 69 2.076 1.912 1.978 - 2TET H20 70 1.816 2.114 1.884 - 2TET H21 71 1.906 2.074 1.665 - 2TET H22 72 2.401 1.941 1.404 - 2TET H23 73 2.452 1.871 1.171 - 2TET H24 74 2.371 2.031 1.179 - 2TET H25 75 2.360 1.942 1.036 - 2TET H26 76 1.990 1.849 1.298 - 2TET H27 77 1.926 1.878 1.539 - 2TET H28 78 2.510 1.850 1.629 - 2TET H29 79 2.669 1.950 1.771 - 2TET H30 80 2.636 2.162 1.883 - 2TET H31 81 2.253 2.190 1.686 - 2TET H32 82 2.496 2.343 1.928 - 2TET H33 83 2.209 2.367 1.927 - 2TET H34 84 2.331 2.434 1.692 - 2TET H35 85 2.503 2.439 1.724 - 2TET H36 86 2.387 2.533 1.824 - 2TET H37 87 2.234 1.859 1.829 - 2TET H38 88 2.126 1.874 2.066 - 3TET C45 89 2.299 2.301 2.090 - 3TET O5 90 2.404 2.275 2.150 - 3TET C46 91 2.189 2.330 2.175 - 3TET C47 92 2.057 2.311 2.130 - 3TET C48 93 1.951 2.350 2.214 - 3TET C49 94 1.970 2.407 2.341 - 3TET C50 95 1.863 2.469 2.421 - 3TET C51 96 1.837 2.451 2.557 - 3TET C52 97 1.733 2.531 2.620 - 3TET C53 98 1.661 2.624 2.545 - 3TET O6 99 1.556 2.688 2.600 - 3TET C54 100 1.489 2.796 2.534 - 3TET C55 101 1.696 2.639 2.412 - 3TET C56 102 1.785 2.557 2.348 - 3TET C57 103 1.906 2.357 2.648 - 3TET C58 104 1.947 2.398 2.770 - 3TET C59 105 2.014 2.311 2.857 - 3TET C60 106 2.044 2.177 2.821 - 3TET C61 107 1.995 2.130 2.696 - 3TET C62 108 1.933 2.221 2.612 - 3TET C63 109 2.040 1.991 2.653 - 3TET N3 110 2.129 1.995 2.539 - 3TET C64 111 1.927 1.895 2.622 - 3TET C65 112 2.099 2.411 2.388 - 3TET C66 113 2.207 2.368 2.313 - 3TET H39 114 2.037 2.268 2.033 - 3TET H40 115 1.846 2.335 2.190 - 3TET H41 116 1.721 2.518 2.728 - 3TET H42 117 1.450 2.769 2.434 - 3TET H43 118 1.567 2.872 2.524 - 3TET H44 119 1.408 2.829 2.599 - 3TET H45 120 1.640 2.706 2.347 - 3TET H46 121 1.803 2.566 2.242 - 3TET H47 122 1.930 2.501 2.800 - 3TET H48 123 2.053 2.343 2.952 - 3TET H49 124 2.102 2.109 2.883 - 3TET H50 125 1.905 2.190 2.512 - 3TET H51 126 2.085 1.938 2.737 - 3TET H52 127 2.084 2.014 2.450 - 3TET H53 128 1.864 1.934 2.542 - 3TET H54 129 1.868 1.890 2.713 - 3TET H55 130 1.965 1.797 2.591 - 3TET H56 131 2.123 2.456 2.484 - 3TET H57 132 2.311 2.370 2.348 - 4TET C67 133 2.259 1.946 2.536 - 4TET O7 134 2.311 1.912 2.638 - 4TET C68 135 2.339 1.920 2.413 - 4TET C69 136 2.290 1.961 2.285 - 4TET C70 137 2.368 1.918 2.176 - 4TET C71 138 2.487 1.842 2.186 - 4TET C72 139 2.555 1.794 2.061 - 4TET C73 140 2.698 1.809 2.038 - 4TET C74 141 2.756 1.745 1.926 - 4TET C75 142 2.682 1.668 1.834 - 4TET O8 143 2.742 1.614 1.722 - 4TET C76 144 2.718 1.481 1.694 - 4TET C77 145 2.547 1.654 1.859 - 4TET C78 146 2.482 1.716 1.964 - 4TET C79 147 2.776 1.900 2.126 - 4TET C80 148 2.905 1.867 2.164 - 4TET C81 149 2.995 1.952 2.238 - 4TET C82 150 2.949 2.078 2.270 - 4TET C83 151 2.814 2.115 2.238 - 4TET C84 152 2.730 2.026 2.169 - 4TET C85 153 2.762 2.256 2.267 - 4TET N4 154 2.641 2.261 2.339 - 4TET C86 155 2.737 2.323 2.135 - 4TET C87 156 2.530 1.805 2.316 - 4TET C88 157 2.461 1.849 2.428 - 4TET H58 158 2.195 2.012 2.278 - 4TET H59 159 2.327 1.939 2.078 - 4TET H60 160 2.863 1.757 1.914 - 4TET H61 161 2.760 1.457 1.596 - 4TET H62 162 2.611 1.459 1.687 - 4TET H63 163 2.764 1.411 1.764 - 4TET H64 164 2.493 1.607 1.778 - 4TET H65 165 2.374 1.697 1.968 - 4TET H66 166 2.945 1.767 2.148 - 4TET H67 167 3.095 1.920 2.268 - 4TET H68 168 3.013 2.157 2.308 - 4TET H69 169 2.633 2.060 2.135 - 4TET H70 170 2.832 2.318 2.323 - 4TET H71 171 2.554 2.257 2.287 - 4TET H72 172 2.703 2.423 2.165 - 4TET H73 173 2.658 2.281 2.072 - 4TET H74 174 2.831 2.324 2.080 - 4TET H75 175 2.612 1.736 2.328 - 4TET H76 176 2.499 1.815 2.524 - 5CAP C89 177 2.113 2.680 1.954 - 5CAP O9 178 1.979 2.638 1.930 - 5CAP H77 179 2.157 2.625 2.038 - 5CAP H78 180 2.126 2.786 1.977 - 5CAP H79 181 2.177 2.648 1.871 - 6CAP C90 182 2.548 2.412 2.728 - 6CAP C91 183 2.476 2.299 2.662 - 6CAP C92 184 2.324 2.326 2.667 - 6CAP C93 185 2.509 2.171 2.738 - 6CAP O10 186 2.501 2.287 2.517 - 6CAP C94 187 2.625 2.254 2.474 - 6CAP O11 188 2.724 2.227 2.543 - 6CAP H80 189 2.530 2.506 2.674 - 6CAP H81 190 2.656 2.396 2.724 - 6CAP H82 191 2.526 2.416 2.835 - 6CAP H83 192 2.301 2.423 2.622 - 6CAP H84 193 2.283 2.328 2.769 - 6CAP H85 194 2.267 2.249 2.615 - 6CAP H86 195 2.446 2.166 2.827 - 6CAP H87 196 2.481 2.085 2.676 - 6CAP H88 197 2.610 2.169 2.779 - 4.31499 4.31499 4.31499 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 201200.0 - 197 - 1TET C1 1 1.203 2.281 1.653 - 1TET O1 2 1.096 2.279 1.594 - 1TET C2 3 1.260 2.148 1.688 - 1TET C3 4 1.392 2.144 1.729 - 1TET C4 5 1.451 2.021 1.766 - 1TET C5 6 1.377 1.900 1.750 - 1TET C6 7 1.437 1.770 1.780 - 1TET C7 8 1.507 1.732 1.903 - 1TET C8 9 1.573 1.609 1.911 - 1TET C9 10 1.573 1.519 1.797 - 1TET O2 11 1.624 1.390 1.794 - 1TET C10 12 1.663 1.330 1.916 - 1TET C11 13 1.490 1.551 1.693 - 1TET C12 14 1.423 1.670 1.678 - 1TET C13 15 1.512 1.824 2.017 - 1TET C14 16 1.393 1.880 2.069 - 1TET C15 17 1.394 1.965 2.180 - 1TET C16 18 1.521 2.010 2.230 - 1TET C17 19 1.641 1.967 2.171 - 1TET C18 20 1.636 1.873 2.069 - 1TET C19 21 1.769 2.020 2.226 - 1TET N1 22 1.847 2.070 2.115 - 1TET C20 23 1.853 1.905 2.287 - 1TET C21 24 1.247 1.905 1.699 - 1TET C22 25 1.189 2.030 1.672 - 1TET H1 26 1.458 2.230 1.733 - 1TET H2 27 1.551 2.023 1.805 - 1TET H3 28 1.622 1.582 2.003 - 1TET H4 29 1.713 1.237 1.888 - 1TET H5 30 1.575 1.307 1.977 - 1TET H6 31 1.732 1.389 1.978 - 1TET H7 32 1.482 1.476 1.615 - 1TET H8 33 1.360 1.675 1.589 - 1TET H9 34 1.295 1.855 2.030 - 1TET H10 35 1.300 2.005 2.218 - 1TET H11 36 1.534 2.085 2.305 - 1TET H12 37 1.725 1.834 2.023 - 1TET H13 38 1.750 2.099 2.300 - 1TET H14 39 1.853 2.017 2.027 - 1TET H15 40 1.957 1.935 2.302 - 1TET H16 41 1.863 1.822 2.215 - 1TET H17 42 1.813 1.873 2.383 - 1TET H18 43 1.189 1.815 1.679 - 1TET H19 44 1.087 2.028 1.637 - 2TET C23 45 1.908 2.193 2.107 - 2TET O3 46 1.906 2.265 2.206 - 2TET C24 47 1.990 2.227 1.987 - 2TET C25 48 2.034 2.357 1.968 - 2TET C26 49 2.100 2.393 1.848 - 2TET C27 50 2.114 2.302 1.745 - 2TET C28 51 2.183 2.344 1.626 - 2TET C29 52 2.298 2.281 1.579 - 2TET C30 53 2.351 2.320 1.457 - 2TET C31 54 2.296 2.429 1.378 - 2TET O4 55 2.352 2.454 1.258 - 2TET C32 56 2.350 2.593 1.219 - 2TET C33 57 2.180 2.487 1.433 - 2TET C34 58 2.126 2.447 1.551 - 2TET C35 59 2.374 2.181 1.660 - 2TET C36 60 2.388 2.045 1.617 - 2TET C37 61 2.464 1.958 1.699 - 2TET C38 62 2.530 2.010 1.812 - 2TET C39 63 2.508 2.137 1.861 - 2TET C40 64 2.429 2.224 1.777 - 2TET C41 65 2.571 2.192 1.985 - 2TET N2 66 2.494 2.295 2.044 - 2TET C42 67 2.715 2.237 1.946 - 2TET C43 68 2.077 2.171 1.764 - 2TET C44 69 2.012 2.131 1.877 - 2TET H20 70 2.009 2.433 2.041 - 2TET H21 71 2.136 2.493 1.828 - 2TET H22 72 2.438 2.274 1.411 - 2TET H23 73 2.248 2.609 1.181 - 2TET H24 74 2.417 2.618 1.136 - 2TET H25 75 2.379 2.661 1.301 - 2TET H26 76 2.131 2.560 1.370 - 2TET H27 77 2.031 2.490 1.582 - 2TET H28 78 2.343 2.007 1.526 - 2TET H29 79 2.481 1.851 1.678 - 2TET H30 80 2.582 1.936 1.872 - 2TET H31 81 2.403 2.327 1.795 - 2TET H32 82 2.576 2.113 2.060 - 2TET H33 83 2.435 2.349 1.981 - 2TET H34 84 2.766 2.144 1.918 - 2TET H35 85 2.766 2.286 2.029 - 2TET H36 86 2.717 2.303 1.859 - 2TET H37 87 2.097 2.101 1.684 - 2TET H38 88 1.972 2.030 1.874 - 3TET C45 89 2.488 2.319 2.175 - 3TET O5 90 2.557 2.253 2.255 - 3TET C46 91 2.398 2.419 2.229 - 3TET C47 92 2.306 2.489 2.142 - 3TET C48 93 2.234 2.603 2.184 - 3TET C49 94 2.249 2.649 2.313 - 3TET C50 95 2.184 2.771 2.361 - 3TET C51 96 2.116 2.783 2.482 - 3TET C52 97 2.058 2.904 2.525 - 3TET C53 98 2.052 3.012 2.439 - 3TET O6 99 1.975 3.120 2.475 - 3TET C54 100 1.994 3.247 2.405 - 3TET C55 101 2.123 3.008 2.315 - 3TET C56 102 2.195 2.886 2.283 - 3TET C57 103 2.079 2.673 2.574 - 3TET C58 104 2.101 2.686 2.714 - 3TET C59 105 2.051 2.595 2.805 - 3TET C60 106 1.989 2.483 2.761 - 3TET C61 107 1.974 2.456 2.613 - 3TET C62 108 2.018 2.555 2.523 - 3TET C63 109 1.908 2.331 2.563 - 3TET N3 110 2.011 2.270 2.474 - 3TET C64 111 1.784 2.363 2.480 - 3TET C65 112 2.328 2.580 2.402 - 3TET C66 113 2.405 2.468 2.359 - 3TET H39 114 2.301 2.451 2.040 - 3TET H40 115 2.173 2.649 2.107 - 3TET H41 116 2.000 2.909 2.617 - 3TET H42 117 1.918 3.319 2.438 - 3TET H43 118 1.969 3.225 2.302 - 3TET H44 119 2.096 3.286 2.411 - 3TET H45 120 2.127 3.083 2.237 - 3TET H46 121 2.251 2.875 2.190 - 3TET H47 122 2.147 2.775 2.756 - 3TET H48 123 2.070 2.628 2.906 - 3TET H49 124 1.953 2.407 2.829 - 3TET H50 125 2.001 2.541 2.418 - 3TET H51 126 1.883 2.269 2.650 - 3TET H52 127 1.992 2.279 2.375 - 3TET H53 128 1.701 2.409 2.533 - 3TET H54 129 1.743 2.268 2.442 - 3TET H55 130 1.801 2.430 2.396 - 3TET H56 131 2.335 2.616 2.504 - 3TET H57 132 2.468 2.415 2.428 - 4TET C67 133 2.098 2.170 2.510 - 4TET O7 134 2.105 2.138 2.624 - 4TET C68 135 2.177 2.089 2.405 - 4TET C69 136 2.206 2.142 2.282 - 4TET C70 137 2.267 2.059 2.181 - 4TET C71 138 2.305 1.928 2.202 - 4TET C72 139 2.346 1.832 2.094 - 4TET C73 140 2.450 1.736 2.116 - 4TET C74 141 2.457 1.635 2.018 - 4TET C75 142 2.391 1.630 1.898 - 4TET O8 143 2.411 1.524 1.813 - 4TET C76 144 2.437 1.556 1.681 - 4TET C77 145 2.301 1.733 1.866 - 4TET C78 146 2.282 1.836 1.969 - 4TET C79 147 2.534 1.732 2.237 - 4TET C80 148 2.571 1.608 2.298 - 4TET C81 149 2.653 1.602 2.411 - 4TET C82 150 2.708 1.720 2.461 - 4TET C83 151 2.682 1.846 2.399 - 4TET C84 152 2.586 1.848 2.296 - 4TET C85 153 2.750 1.975 2.447 - 4TET N4 154 2.655 2.075 2.486 - 4TET C86 155 2.837 2.027 2.327 - 4TET C87 156 2.280 1.884 2.330 - 4TET C88 157 2.221 1.960 2.432 - 4TET H58 158 2.183 2.244 2.252 - 4TET H59 159 2.264 2.087 2.076 - 4TET H60 160 2.527 1.552 2.027 - 4TET H61 161 2.346 1.603 1.644 - 4TET H62 162 2.459 1.465 1.624 - 4TET H63 163 2.518 1.628 1.674 - 4TET H64 164 2.244 1.743 1.774 - 4TET H65 165 2.208 1.910 1.937 - 4TET H66 166 2.532 1.520 2.246 - 4TET H67 167 2.687 1.516 2.468 - 4TET H68 168 2.775 1.716 2.547 - 4TET H69 169 2.549 1.944 2.258 - 4TET H70 170 2.817 1.949 2.529 - 4TET H71 171 2.607 2.129 2.413 - 4TET H72 172 2.905 1.946 2.297 - 4TET H73 173 2.884 2.116 2.367 - 4TET H74 174 2.782 2.060 2.238 - 4TET H75 175 2.307 1.783 2.360 - 4TET H76 176 2.188 1.923 2.528 - 5CAP C89 177 1.207 2.517 1.680 - 5CAP O9 178 1.275 2.392 1.698 - 5CAP H77 179 1.150 2.531 1.588 - 5CAP H78 180 1.278 2.599 1.692 - 5CAP H79 181 1.128 2.524 1.756 - 6CAP C90 182 2.588 2.285 2.857 - 6CAP C91 183 2.476 2.247 2.762 - 6CAP C92 184 2.400 2.372 2.738 - 6CAP C93 185 2.391 2.135 2.824 - 6CAP O10 186 2.530 2.207 2.628 - 6CAP C94 187 2.619 2.107 2.615 - 6CAP O11 188 2.677 2.045 2.712 - 6CAP H80 189 2.646 2.371 2.820 - 6CAP H81 190 2.657 2.202 2.878 - 6CAP H82 191 2.539 2.306 2.953 - 6CAP H83 192 2.351 2.406 2.830 - 6CAP H84 193 2.320 2.359 2.665 - 6CAP H85 194 2.464 2.454 2.706 - 6CAP H86 195 2.457 2.051 2.842 - 6CAP H87 196 2.351 2.168 2.921 - 6CAP H88 197 2.308 2.111 2.757 - 4.33244 4.33244 4.33244 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 201400.0 - 197 - 1TET C1 1 1.992 2.503 1.824 - 1TET O1 2 2.057 2.427 1.748 - 1TET C2 3 1.850 2.468 1.839 - 1TET C3 4 1.786 2.374 1.755 - 1TET C4 5 1.654 2.337 1.769 - 1TET C5 6 1.573 2.396 1.868 - 1TET C6 7 1.426 2.352 1.871 - 1TET C7 8 1.359 2.318 1.990 - 1TET C8 9 1.223 2.296 1.984 - 1TET C9 10 1.145 2.295 1.868 - 1TET O2 11 1.011 2.276 1.876 - 1TET C10 12 0.933 2.292 1.755 - 1TET C11 13 1.217 2.326 1.749 - 1TET C12 14 1.353 2.353 1.751 - 1TET C13 15 1.424 2.300 2.117 - 1TET C14 16 1.388 2.380 2.229 - 1TET C15 17 1.454 2.352 2.353 - 1TET C16 18 1.554 2.254 2.364 - 1TET C17 19 1.589 2.171 2.258 - 1TET C18 20 1.522 2.196 2.136 - 1TET C19 21 1.697 2.063 2.270 - 1TET N1 22 1.778 2.053 2.148 - 1TET C20 23 1.624 1.933 2.311 - 1TET C21 24 1.640 2.492 1.956 - 1TET C22 25 1.766 2.528 1.932 - 1TET H1 26 1.835 2.321 1.673 - 1TET H2 27 1.613 2.262 1.702 - 1TET H3 28 1.178 2.259 2.076 - 1TET H4 29 0.825 2.290 1.773 - 1TET H5 30 0.943 2.208 1.685 - 1TET H6 31 0.955 2.384 1.702 - 1TET H7 32 1.167 2.342 1.654 - 1TET H8 33 1.401 2.387 1.660 - 1TET H9 34 1.320 2.462 2.206 - 1TET H10 35 1.433 2.407 2.445 - 1TET H11 36 1.602 2.242 2.461 - 1TET H12 37 1.550 2.141 2.047 - 1TET H13 38 1.756 2.101 2.354 - 1TET H14 39 1.728 2.059 2.060 - 1TET H15 40 1.537 1.924 2.245 - 1TET H16 41 1.591 1.929 2.415 - 1TET H17 42 1.685 1.844 2.296 - 1TET H18 43 1.583 2.535 2.038 - 1TET H19 44 1.814 2.606 1.991 - 2TET C23 45 1.905 2.004 2.140 - 2TET O3 46 1.969 1.980 2.241 - 2TET C24 47 1.969 1.999 2.007 - 2TET C25 48 1.920 2.074 1.898 - 2TET C26 49 1.966 2.059 1.773 - 2TET C27 50 2.080 1.972 1.753 - 2TET C28 51 2.133 1.955 1.614 - 2TET C29 52 2.272 1.983 1.568 - 2TET C30 53 2.304 1.958 1.440 - 2TET C31 54 2.214 1.899 1.349 - 2TET O4 55 2.260 1.868 1.226 - 2TET C32 56 2.168 1.819 1.128 - 2TET C33 57 2.090 1.862 1.395 - 2TET C34 58 2.051 1.886 1.526 - 2TET C35 59 2.371 2.038 1.661 - 2TET C36 60 2.493 1.970 1.672 - 2TET C37 61 2.594 2.011 1.757 - 2TET C38 62 2.566 2.121 1.844 - 2TET C39 63 2.448 2.192 1.830 - 2TET C40 64 2.345 2.151 1.741 - 2TET C41 65 2.443 2.325 1.901 - 2TET N2 66 2.318 2.324 1.977 - 2TET C42 67 2.437 2.430 1.789 - 2TET C43 68 2.139 1.900 1.861 - 2TET C44 69 2.075 1.911 1.986 - 2TET H20 70 1.837 2.142 1.910 - 2TET H21 71 1.921 2.111 1.689 - 2TET H22 72 2.401 1.990 1.403 - 2TET H23 73 2.144 1.715 1.153 - 2TET H24 74 2.215 1.821 1.029 - 2TET H25 75 2.080 1.884 1.128 - 2TET H26 76 2.027 1.809 1.325 - 2TET H27 77 1.957 1.847 1.564 - 2TET H28 78 2.515 1.883 1.610 - 2TET H29 79 2.690 1.961 1.752 - 2TET H30 80 2.647 2.151 1.909 - 2TET H31 81 2.247 2.197 1.746 - 2TET H32 82 2.529 2.351 1.963 - 2TET H33 83 2.233 2.352 1.928 - 2TET H34 84 2.446 2.534 1.823 - 2TET H35 85 2.341 2.429 1.735 - 2TET H36 86 2.515 2.418 1.713 - 2TET H37 87 2.220 1.829 1.857 - 2TET H38 88 2.119 1.860 2.070 - 3TET C45 89 2.316 2.308 2.114 - 3TET O5 90 2.412 2.270 2.178 - 3TET C46 91 2.190 2.340 2.187 - 3TET C47 92 2.068 2.331 2.130 - 3TET C48 93 1.954 2.373 2.195 - 3TET C49 94 1.963 2.419 2.325 - 3TET C50 95 1.844 2.474 2.391 - 3TET C51 96 1.813 2.450 2.531 - 3TET C52 97 1.703 2.515 2.580 - 3TET C53 98 1.626 2.605 2.507 - 3TET O6 99 1.524 2.657 2.577 - 3TET C54 100 1.440 2.760 2.522 - 3TET C55 101 1.652 2.625 2.372 - 3TET C56 102 1.765 2.565 2.315 - 3TET C57 103 1.887 2.359 2.623 - 3TET C58 104 1.920 2.402 2.753 - 3TET C59 105 1.990 2.319 2.842 - 3TET C60 106 2.024 2.188 2.799 - 3TET C61 107 1.993 2.142 2.669 - 3TET C62 108 1.925 2.230 2.585 - 3TET C63 109 2.042 2.000 2.627 - 3TET N3 110 2.150 2.008 2.525 - 3TET C64 111 1.925 1.910 2.586 - 3TET C65 112 2.087 2.427 2.391 - 3TET C66 113 2.204 2.382 2.321 - 3TET H39 114 2.051 2.300 2.028 - 3TET H40 115 1.859 2.377 2.144 - 3TET H41 116 1.677 2.502 2.685 - 3TET H42 117 1.488 2.816 2.442 - 3TET H43 118 1.397 2.830 2.593 - 3TET H44 119 1.355 2.708 2.474 - 3TET H45 120 1.583 2.674 2.305 - 3TET H46 121 1.791 2.586 2.211 - 3TET H47 122 1.902 2.504 2.784 - 3TET H48 123 2.026 2.344 2.940 - 3TET H49 124 2.081 2.131 2.872 - 3TET H50 125 1.908 2.199 2.483 - 3TET H51 126 2.080 1.954 2.719 - 3TET H52 127 2.114 2.015 2.430 - 3TET H53 128 1.959 1.813 2.548 - 3TET H54 129 1.865 1.957 2.508 - 3TET H55 130 1.859 1.888 2.670 - 3TET H56 131 2.103 2.452 2.496 - 3TET H57 132 2.303 2.379 2.365 - 4TET C67 133 2.269 1.949 2.535 - 4TET O7 134 2.291 1.887 2.641 - 4TET C68 135 2.348 1.922 2.413 - 4TET C69 136 2.316 1.971 2.285 - 4TET C70 137 2.380 1.925 2.167 - 4TET C71 138 2.485 1.843 2.179 - 4TET C72 139 2.548 1.788 2.056 - 4TET C73 140 2.683 1.808 2.025 - 4TET C74 141 2.743 1.736 1.916 - 4TET C75 142 2.664 1.659 1.826 - 4TET O8 143 2.715 1.599 1.716 - 4TET C76 144 2.860 1.575 1.708 - 4TET C77 145 2.529 1.647 1.858 - 4TET C78 146 2.472 1.711 1.963 - 4TET C79 147 2.769 1.889 2.111 - 4TET C80 148 2.897 1.849 2.153 - 4TET C81 149 2.980 1.929 2.230 - 4TET C82 150 2.934 2.052 2.265 - 4TET C83 151 2.808 2.099 2.230 - 4TET C84 152 2.727 2.018 2.145 - 4TET C85 153 2.767 2.234 2.284 - 4TET N4 154 2.636 2.221 2.349 - 4TET C86 155 2.764 2.333 2.172 - 4TET C87 156 2.530 1.797 2.304 - 4TET C88 157 2.460 1.835 2.419 - 4TET H58 158 2.226 2.027 2.262 - 4TET H59 159 2.346 1.967 2.073 - 4TET H60 160 2.849 1.752 1.899 - 4TET H61 161 2.909 1.670 1.722 - 4TET H62 162 2.887 1.515 1.621 - 4TET H63 163 2.893 1.514 1.793 - 4TET H64 164 2.474 1.586 1.787 - 4TET H65 165 2.366 1.698 1.984 - 4TET H66 166 2.927 1.748 2.123 - 4TET H67 167 3.072 1.893 2.274 - 4TET H68 168 3.003 2.113 2.320 - 4TET H69 169 2.629 2.045 2.109 - 4TET H70 170 2.846 2.267 2.352 - 4TET H71 171 2.552 2.242 2.294 - 4TET H72 172 2.684 2.309 2.101 - 4TET H73 173 2.859 2.330 2.118 - 4TET H74 174 2.739 2.430 2.216 - 4TET H75 175 2.616 1.731 2.299 - 4TET H76 176 2.486 1.793 2.516 - 5CAP C89 177 2.178 2.644 1.875 - 5CAP O9 178 2.050 2.588 1.908 - 5CAP H77 179 2.256 2.573 1.904 - 5CAP H78 180 2.188 2.738 1.930 - 5CAP H79 181 2.180 2.667 1.768 - 6CAP C90 182 2.506 2.436 2.689 - 6CAP C91 183 2.463 2.286 2.662 - 6CAP C92 184 2.313 2.269 2.684 - 6CAP C93 185 2.531 2.191 2.768 - 6CAP O10 186 2.495 2.240 2.535 - 6CAP C94 187 2.621 2.234 2.487 - 6CAP O11 188 2.725 2.221 2.549 - 6CAP H80 189 2.610 2.453 2.662 - 6CAP H81 190 2.486 2.468 2.792 - 6CAP H82 191 2.444 2.497 2.624 - 6CAP H83 192 2.294 2.171 2.729 - 6CAP H84 193 2.274 2.256 2.583 - 6CAP H85 194 2.269 2.352 2.740 - 6CAP H86 195 2.517 2.084 2.746 - 6CAP H87 196 2.638 2.206 2.775 - 6CAP H88 197 2.482 2.216 2.863 - 4.30938 4.30938 4.30938 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 201800.0 - 197 - 1TET C1 1 2.011 2.524 1.859 - 1TET O1 2 2.099 2.458 1.807 - 1TET C2 3 1.868 2.479 1.849 - 1TET C3 4 1.829 2.390 1.743 - 1TET C4 5 1.696 2.348 1.735 - 1TET C5 6 1.596 2.383 1.828 - 1TET C6 7 1.460 2.332 1.806 - 1TET C7 8 1.373 2.296 1.919 - 1TET C8 9 1.235 2.275 1.887 - 1TET C9 10 1.184 2.272 1.756 - 1TET O2 11 1.050 2.239 1.737 - 1TET C10 12 0.999 2.224 1.602 - 1TET C11 13 1.271 2.315 1.651 - 1TET C12 14 1.408 2.349 1.674 - 1TET C13 15 1.413 2.294 2.060 - 1TET C14 16 1.355 2.380 2.154 - 1TET C15 17 1.398 2.377 2.289 - 1TET C16 18 1.505 2.290 2.330 - 1TET C17 19 1.569 2.205 2.237 - 1TET C18 20 1.522 2.211 2.102 - 1TET C19 21 1.683 2.113 2.282 - 1TET N1 22 1.771 2.085 2.165 - 1TET C20 23 1.632 1.976 2.333 - 1TET C21 24 1.637 2.464 1.933 - 1TET C22 25 1.768 2.508 1.942 - 1TET H1 26 1.904 2.354 1.673 - 1TET H2 27 1.674 2.273 1.660 - 1TET H3 28 1.171 2.245 1.970 - 1TET H4 29 0.896 2.188 1.605 - 1TET H5 30 1.053 2.150 1.542 - 1TET H6 31 1.008 2.320 1.551 - 1TET H7 32 1.231 2.331 1.551 - 1TET H8 33 1.474 2.387 1.598 - 1TET H9 34 1.269 2.443 2.131 - 1TET H10 35 1.357 2.443 2.364 - 1TET H11 36 1.544 2.294 2.431 - 1TET H12 37 1.566 2.145 2.028 - 1TET H13 38 1.740 2.168 2.358 - 1TET H14 39 1.721 2.069 2.079 - 1TET H15 40 1.590 1.997 2.432 - 1TET H16 41 1.712 1.902 2.344 - 1TET H17 42 1.555 1.944 2.263 - 1TET H18 43 1.564 2.489 2.008 - 1TET H19 44 1.792 2.566 2.030 - 2TET C23 45 1.906 2.051 2.161 - 2TET O3 46 1.971 2.032 2.261 - 2TET C24 47 1.967 2.035 2.023 - 2TET C25 48 1.910 2.097 1.911 - 2TET C26 49 1.955 2.062 1.783 - 2TET C27 50 2.061 1.976 1.766 - 2TET C28 51 2.108 1.938 1.635 - 2TET C29 52 2.235 1.963 1.585 - 2TET C30 53 2.261 1.941 1.453 - 2TET C31 54 2.165 1.895 1.361 - 2TET O4 55 2.211 1.879 1.233 - 2TET C32 56 2.122 1.818 1.133 - 2TET C33 57 2.037 1.872 1.412 - 2TET C34 58 2.010 1.888 1.547 - 2TET C35 59 2.343 2.013 1.664 - 2TET C36 60 2.467 1.940 1.673 - 2TET C37 61 2.573 1.989 1.753 - 2TET C38 62 2.564 2.117 1.812 - 2TET C39 63 2.442 2.186 1.805 - 2TET C40 64 2.332 2.135 1.738 - 2TET C41 65 2.425 2.324 1.880 - 2TET N2 66 2.309 2.318 1.973 - 2TET C42 67 2.411 2.443 1.786 - 2TET C43 68 2.123 1.919 1.883 - 2TET C44 69 2.075 1.949 2.008 - 2TET H20 70 1.826 2.167 1.910 - 2TET H21 71 1.918 2.107 1.692 - 2TET H22 72 2.356 1.963 1.404 - 2TET H23 73 2.054 1.883 1.076 - 2TET H24 74 2.062 1.739 1.180 - 2TET H25 75 2.183 1.770 1.057 - 2TET H26 76 1.956 1.835 1.349 - 2TET H27 77 1.910 1.874 1.584 - 2TET H28 78 2.476 1.846 1.621 - 2TET H29 79 2.661 1.926 1.758 - 2TET H30 80 2.658 2.145 1.858 - 2TET H31 81 2.238 2.188 1.729 - 2TET H32 82 2.515 2.349 1.937 - 2TET H33 83 2.216 2.318 1.931 - 2TET H34 84 2.340 2.422 1.705 - 2TET H35 85 2.505 2.467 1.736 - 2TET H36 86 2.370 2.527 1.843 - 2TET H37 87 2.211 1.856 1.879 - 2TET H38 88 2.114 1.904 2.099 - 3TET C45 89 2.322 2.320 2.111 - 3TET O5 90 2.432 2.296 2.162 - 3TET C46 91 2.205 2.339 2.201 - 3TET C47 92 2.078 2.331 2.144 - 3TET C48 93 1.964 2.361 2.218 - 3TET C49 94 1.975 2.409 2.353 - 3TET C50 95 1.854 2.467 2.420 - 3TET C51 96 1.815 2.437 2.552 - 3TET C52 97 1.699 2.499 2.607 - 3TET C53 98 1.620 2.593 2.540 - 3TET O6 99 1.508 2.661 2.585 - 3TET C54 100 1.435 2.593 2.684 - 3TET C55 101 1.659 2.620 2.408 - 3TET C56 102 1.775 2.562 2.353 - 3TET C57 103 1.887 2.343 2.639 - 3TET C58 104 1.907 2.373 2.779 - 3TET C59 105 1.969 2.279 2.862 - 3TET C60 106 1.994 2.152 2.813 - 3TET C61 107 1.983 2.123 2.680 - 3TET C62 108 1.937 2.220 2.592 - 3TET C63 109 2.025 1.988 2.630 - 3TET N3 110 2.121 1.993 2.519 - 3TET C64 111 1.891 1.927 2.576 - 3TET C65 112 2.100 2.401 2.414 - 3TET C66 113 2.214 2.363 2.340 - 3TET H39 114 2.065 2.317 2.037 - 3TET H40 115 1.865 2.362 2.173 - 3TET H41 116 1.673 2.479 2.710 - 3TET H42 117 1.431 2.486 2.662 - 3TET H43 118 1.332 2.628 2.687 - 3TET H44 119 1.474 2.596 2.786 - 3TET H45 120 1.603 2.692 2.349 - 3TET H46 121 1.810 2.585 2.253 - 3TET H47 122 1.879 2.473 2.807 - 3TET H48 123 1.987 2.305 2.966 - 3TET H49 124 2.016 2.078 2.889 - 3TET H50 125 1.924 2.194 2.487 - 3TET H51 126 2.063 1.928 2.713 - 3TET H52 127 2.080 1.986 2.426 - 3TET H53 128 1.817 1.944 2.656 - 3TET H54 129 1.903 1.826 2.538 - 3TET H55 130 1.858 1.984 2.488 - 3TET H56 131 2.116 2.431 2.517 - 3TET H57 132 2.310 2.379 2.386 - 4TET C67 133 2.256 1.974 2.538 - 4TET O7 134 2.300 1.954 2.651 - 4TET C68 135 2.341 1.951 2.417 - 4TET C69 136 2.299 1.989 2.288 - 4TET C70 137 2.376 1.939 2.181 - 4TET C71 138 2.486 1.847 2.197 - 4TET C72 139 2.568 1.789 2.082 - 4TET C73 140 2.708 1.809 2.069 - 4TET C74 141 2.771 1.741 1.959 - 4TET C75 142 2.699 1.679 1.858 - 4TET O8 143 2.765 1.619 1.755 - 4TET C76 144 2.698 1.569 1.640 - 4TET C77 145 2.560 1.673 1.867 - 4TET C78 146 2.497 1.731 1.976 - 4TET C79 147 2.796 1.896 2.157 - 4TET C80 148 2.917 1.852 2.210 - 4TET C81 149 3.001 1.928 2.284 - 4TET C82 150 2.967 2.067 2.298 - 4TET C83 151 2.844 2.122 2.249 - 4TET C84 152 2.764 2.029 2.176 - 4TET C85 153 2.806 2.266 2.258 - 4TET N4 154 2.685 2.285 2.326 - 4TET C86 155 2.787 2.328 2.119 - 4TET C87 156 2.522 1.806 2.322 - 4TET C88 157 2.452 1.864 2.429 - 4TET H58 158 2.216 2.057 2.274 - 4TET H59 159 2.356 1.983 2.084 - 4TET H60 160 2.880 1.741 1.952 - 4TET H61 161 2.635 1.483 1.660 - 4TET H62 162 2.767 1.539 1.560 - 4TET H63 163 2.628 1.638 1.591 - 4TET H64 164 2.500 1.625 1.791 - 4TET H65 165 2.389 1.738 1.980 - 4TET H66 166 2.933 1.745 2.199 - 4TET H67 167 3.095 1.890 2.321 - 4TET H68 168 3.019 2.144 2.354 - 4TET H69 169 2.669 2.068 2.143 - 4TET H70 170 2.887 2.314 2.312 - 4TET H71 171 2.599 2.266 2.276 - 4TET H72 172 2.686 2.301 2.086 - 4TET H73 173 2.863 2.286 2.051 - 4TET H74 174 2.789 2.438 2.126 - 4TET H75 175 2.610 1.746 2.342 - 4TET H76 176 2.489 1.815 2.518 - 5CAP C89 177 2.173 2.655 1.975 - 5CAP O9 178 2.032 2.629 1.942 - 5CAP H77 179 2.176 2.736 2.049 - 5CAP H78 180 2.232 2.690 1.892 - 5CAP H79 181 2.229 2.574 2.023 - 6CAP C90 182 2.354 2.327 2.663 - 6CAP C91 183 2.512 2.309 2.651 - 6CAP C92 184 2.551 2.178 2.704 - 6CAP C93 185 2.581 2.422 2.721 - 6CAP O10 186 2.544 2.315 2.513 - 6CAP C94 187 2.673 2.293 2.464 - 6CAP O11 188 2.769 2.289 2.530 - 6CAP H80 189 2.332 2.433 2.644 - 6CAP H81 190 2.322 2.298 2.764 - 6CAP H82 191 2.305 2.261 2.592 - 6CAP H83 192 2.659 2.167 2.707 - 6CAP H84 193 2.516 2.096 2.640 - 6CAP H85 194 2.512 2.162 2.804 - 6CAP H86 195 2.663 2.393 2.788 - 6CAP H87 196 2.626 2.494 2.652 - 6CAP H88 197 2.510 2.481 2.779 - 4.34789 4.34789 4.34789 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202200.0 - 197 - 1TET C1 1 1.952 2.514 1.819 - 1TET O1 2 2.034 2.454 1.749 - 1TET C2 3 1.811 2.472 1.820 - 1TET C3 4 1.759 2.387 1.725 - 1TET C4 5 1.625 2.347 1.732 - 1TET C5 6 1.539 2.390 1.829 - 1TET C6 7 1.395 2.359 1.841 - 1TET C7 8 1.324 2.335 1.960 - 1TET C8 9 1.186 2.320 1.969 - 1TET C9 10 1.111 2.320 1.853 - 1TET O2 11 0.979 2.302 1.852 - 1TET C10 12 0.935 2.167 1.880 - 1TET C11 13 1.175 2.335 1.729 - 1TET C12 14 1.315 2.359 1.726 - 1TET C13 15 1.388 2.329 2.089 - 1TET C14 16 1.368 2.427 2.179 - 1TET C15 17 1.444 2.425 2.305 - 1TET C16 18 1.532 2.324 2.328 - 1TET C17 19 1.561 2.229 2.227 - 1TET C18 20 1.485 2.233 2.109 - 1TET C19 21 1.665 2.122 2.247 - 1TET N1 22 1.735 2.087 2.120 - 1TET C20 23 1.587 1.997 2.291 - 1TET C21 24 1.591 2.476 1.924 - 1TET C22 25 1.728 2.512 1.922 - 1TET H1 26 1.823 2.344 1.648 - 1TET H2 27 1.585 2.288 1.650 - 1TET H3 28 1.136 2.304 2.065 - 1TET H4 29 0.961 2.096 1.801 - 1TET H5 30 0.826 2.163 1.873 - 1TET H6 31 0.969 2.124 1.975 - 1TET H7 32 1.125 2.326 1.633 - 1TET H8 33 1.372 2.380 1.636 - 1TET H9 34 1.297 2.507 2.165 - 1TET H10 35 1.420 2.500 2.381 - 1TET H11 36 1.590 2.327 2.420 - 1TET H12 37 1.495 2.155 2.035 - 1TET H13 38 1.738 2.153 2.321 - 1TET H14 39 1.674 2.072 2.040 - 1TET H15 40 1.650 1.909 2.300 - 1TET H16 41 1.516 1.963 2.214 - 1TET H17 42 1.526 2.023 2.378 - 1TET H18 43 1.531 2.516 2.005 - 1TET H19 44 1.762 2.579 2.000 - 2TET C23 45 1.872 2.055 2.116 - 2TET O3 46 1.936 2.058 2.221 - 2TET C24 47 1.934 2.029 1.985 - 2TET C25 48 1.874 2.073 1.863 - 2TET C26 49 1.925 2.042 1.731 - 2TET C27 50 2.039 1.961 1.729 - 2TET C28 51 2.103 1.918 1.605 - 2TET C29 52 2.241 1.941 1.573 - 2TET C30 53 2.292 1.901 1.446 - 2TET C31 54 2.213 1.850 1.342 - 2TET O4 55 2.248 1.815 1.215 - 2TET C32 56 2.376 1.852 1.176 - 2TET C33 57 2.076 1.833 1.374 - 2TET C34 58 2.025 1.861 1.503 - 2TET C35 59 2.340 1.991 1.669 - 2TET C36 60 2.454 1.916 1.684 - 2TET C37 61 2.567 1.968 1.753 - 2TET C38 62 2.560 2.095 1.807 - 2TET C39 63 2.440 2.166 1.817 - 2TET C40 64 2.329 2.111 1.741 - 2TET C41 65 2.423 2.289 1.889 - 2TET N2 66 2.305 2.274 1.975 - 2TET C42 67 2.410 2.399 1.790 - 2TET C43 68 2.095 1.917 1.851 - 2TET C44 69 2.049 1.947 1.982 - 2TET H20 70 1.785 2.134 1.867 - 2TET H21 71 1.881 2.083 1.640 - 2TET H22 72 2.396 1.908 1.420 - 2TET H23 73 2.448 1.793 1.233 - 2TET H24 74 2.401 1.959 1.192 - 2TET H25 75 2.387 1.838 1.068 - 2TET H26 76 2.006 1.795 1.299 - 2TET H27 77 1.919 1.860 1.525 - 2TET H28 78 2.464 1.817 1.638 - 2TET H29 79 2.658 1.908 1.760 - 2TET H30 80 2.649 2.130 1.856 - 2TET H31 81 2.238 2.168 1.733 - 2TET H32 82 2.511 2.312 1.950 - 2TET H33 83 2.214 2.297 1.935 - 2TET H34 84 2.401 2.496 1.840 - 2TET H35 85 2.335 2.387 1.711 - 2TET H36 86 2.502 2.399 1.731 - 2TET H37 87 2.180 1.850 1.844 - 2TET H38 88 2.093 1.908 2.073 - 3TET C45 89 2.313 2.293 2.112 - 3TET O5 90 2.422 2.285 2.168 - 3TET C46 91 2.192 2.339 2.186 - 3TET C47 92 2.060 2.335 2.127 - 3TET C48 93 1.950 2.385 2.199 - 3TET C49 94 1.960 2.417 2.331 - 3TET C50 95 1.842 2.474 2.405 - 3TET C51 96 1.810 2.428 2.537 - 3TET C52 97 1.703 2.498 2.597 - 3TET C53 98 1.636 2.610 2.538 - 3TET O6 99 1.538 2.667 2.616 - 3TET C54 100 1.594 2.755 2.711 - 3TET C55 101 1.673 2.654 2.409 - 3TET C56 102 1.767 2.575 2.344 - 3TET C57 103 1.882 2.331 2.612 - 3TET C58 104 1.917 2.359 2.746 - 3TET C59 105 1.981 2.263 2.832 - 3TET C60 106 2.008 2.139 2.765 - 3TET C61 107 1.973 2.106 2.631 - 3TET C62 108 1.909 2.205 2.556 - 3TET C63 109 2.010 1.971 2.576 - 3TET N3 110 2.114 1.989 2.473 - 3TET C64 111 1.887 1.905 2.511 - 3TET C65 112 2.085 2.436 2.388 - 3TET C66 113 2.197 2.392 2.316 - 3TET H39 114 2.048 2.304 2.023 - 3TET H40 115 1.849 2.378 2.158 - 3TET H41 116 1.660 2.473 2.693 - 3TET H42 117 1.655 2.828 2.655 - 3TET H43 118 1.669 2.700 2.769 - 3TET H44 119 1.516 2.805 2.768 - 3TET H45 120 1.636 2.746 2.366 - 3TET H46 121 1.806 2.617 2.251 - 3TET H47 122 1.885 2.456 2.784 - 3TET H48 123 2.009 2.286 2.934 - 3TET H49 124 2.054 2.067 2.832 - 3TET H50 125 1.890 2.187 2.451 - 3TET H51 126 2.049 1.916 2.662 - 3TET H52 127 2.080 1.994 2.377 - 3TET H53 128 1.862 1.956 2.418 - 3TET H54 129 1.798 1.905 2.576 - 3TET H55 130 1.900 1.797 2.495 - 3TET H56 131 2.092 2.476 2.490 - 3TET H57 132 2.296 2.389 2.360 - 4TET C67 133 2.247 1.967 2.498 - 4TET O7 134 2.279 1.941 2.612 - 4TET C68 135 2.333 1.943 2.386 - 4TET C69 136 2.298 1.973 2.253 - 4TET C70 137 2.375 1.936 2.137 - 4TET C71 138 2.485 1.850 2.158 - 4TET C72 139 2.567 1.795 2.053 - 4TET C73 140 2.708 1.806 2.051 - 4TET C74 141 2.782 1.726 1.952 - 4TET C75 142 2.720 1.642 1.864 - 4TET O8 143 2.796 1.563 1.782 - 4TET C76 144 2.933 1.533 1.804 - 4TET C77 145 2.583 1.630 1.867 - 4TET C78 146 2.507 1.705 1.957 - 4TET C79 147 2.787 1.893 2.139 - 4TET C80 148 2.918 1.852 2.192 - 4TET C81 149 2.999 1.935 2.271 - 4TET C82 150 2.953 2.065 2.296 - 4TET C83 151 2.831 2.111 2.251 - 4TET C84 152 2.747 2.023 2.176 - 4TET C85 153 2.798 2.258 2.269 - 4TET N4 154 2.664 2.266 2.330 - 4TET C86 155 2.794 2.330 2.137 - 4TET C87 156 2.517 1.813 2.294 - 4TET C88 157 2.443 1.862 2.403 - 4TET H58 158 2.217 2.042 2.230 - 4TET H59 159 2.347 1.979 2.040 - 4TET H60 160 2.889 1.738 1.941 - 4TET H61 161 2.992 1.616 1.763 - 4TET H62 162 2.951 1.442 1.746 - 4TET H63 163 2.959 1.512 1.907 - 4TET H64 164 2.532 1.567 1.794 - 4TET H65 165 2.399 1.695 1.949 - 4TET H66 166 2.957 1.755 2.164 - 4TET H67 167 3.096 1.911 2.315 - 4TET H68 168 3.020 2.137 2.341 - 4TET H69 169 2.653 2.063 2.142 - 4TET H70 170 2.872 2.309 2.332 - 4TET H71 171 2.583 2.252 2.270 - 4TET H72 172 2.897 2.343 2.105 - 4TET H73 173 2.751 2.428 2.157 - 4TET H74 174 2.741 2.278 2.057 - 4TET H75 175 2.600 1.744 2.312 - 4TET H76 176 2.471 1.832 2.503 - 5CAP C89 177 2.122 2.651 1.924 - 5CAP O9 178 1.984 2.616 1.904 - 5CAP H77 179 2.165 2.562 1.971 - 5CAP H78 180 2.125 2.739 1.988 - 5CAP H79 181 2.175 2.669 1.830 - 6CAP C90 182 2.526 2.445 2.712 - 6CAP C91 183 2.485 2.308 2.644 - 6CAP C92 184 2.330 2.315 2.638 - 6CAP C93 185 2.528 2.183 2.723 - 6CAP O10 186 2.518 2.301 2.504 - 6CAP C94 187 2.646 2.286 2.465 - 6CAP O11 188 2.744 2.280 2.540 - 6CAP H80 189 2.633 2.456 2.723 - 6CAP H81 190 2.469 2.460 2.805 - 6CAP H82 191 2.493 2.527 2.645 - 6CAP H83 192 2.293 2.249 2.558 - 6CAP H84 193 2.293 2.417 2.619 - 6CAP H85 194 2.284 2.276 2.730 - 6CAP H86 195 2.629 2.198 2.764 - 6CAP H87 196 2.462 2.161 2.809 - 6CAP H88 197 2.529 2.094 2.660 - 4.32284 4.32284 4.32284 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 203400.0 - 197 - 1TET C1 1 1.974 2.478 1.823 - 1TET O1 2 2.052 2.381 1.799 - 1TET C2 3 1.826 2.448 1.820 - 1TET C3 4 1.769 2.352 1.731 - 1TET C4 5 1.630 2.330 1.742 - 1TET C5 6 1.550 2.384 1.842 - 1TET C6 7 1.406 2.344 1.849 - 1TET C7 8 1.343 2.315 1.971 - 1TET C8 9 1.203 2.289 1.971 - 1TET C9 10 1.128 2.302 1.859 - 1TET O2 11 0.998 2.262 1.877 - 1TET C10 12 0.923 2.269 1.758 - 1TET C11 13 1.188 2.336 1.731 - 1TET C12 14 1.330 2.352 1.730 - 1TET C13 15 1.413 2.305 2.101 - 1TET C14 16 1.383 2.392 2.205 - 1TET C15 17 1.458 2.384 2.323 - 1TET C16 18 1.562 2.289 2.344 - 1TET C17 19 1.588 2.194 2.244 - 1TET C18 20 1.521 2.212 2.121 - 1TET C19 21 1.701 2.084 2.252 - 1TET N1 22 1.784 2.081 2.133 - 1TET C20 23 1.644 1.936 2.279 - 1TET C21 24 1.606 2.479 1.928 - 1TET C22 25 1.747 2.508 1.922 - 1TET H1 26 1.822 2.302 1.651 - 1TET H2 27 1.576 2.254 1.687 - 1TET H3 28 1.147 2.266 2.061 - 1TET H4 29 0.815 2.263 1.779 - 1TET H5 30 0.955 2.190 1.689 - 1TET H6 31 0.940 2.365 1.708 - 1TET H7 32 1.137 2.343 1.636 - 1TET H8 33 1.390 2.382 1.645 - 1TET H9 34 1.322 2.482 2.196 - 1TET H10 35 1.428 2.440 2.411 - 1TET H11 36 1.619 2.283 2.436 - 1TET H12 37 1.552 2.150 2.038 - 1TET H13 38 1.765 2.116 2.334 - 1TET H14 39 1.735 2.071 2.044 - 1TET H15 40 1.722 1.869 2.243 - 1TET H16 41 1.548 1.928 2.228 - 1TET H17 42 1.620 1.926 2.385 - 1TET H18 43 1.548 2.538 1.999 - 1TET H19 44 1.774 2.573 2.005 - 2TET C23 45 1.914 2.033 2.128 - 2TET O3 46 1.967 1.996 2.228 - 2TET C24 47 1.970 2.015 1.998 - 2TET C25 48 1.914 2.070 1.882 - 2TET C26 49 1.971 2.041 1.757 - 2TET C27 50 2.083 1.957 1.748 - 2TET C28 51 2.133 1.929 1.612 - 2TET C29 52 2.271 1.956 1.570 - 2TET C30 53 2.310 1.925 1.439 - 2TET C31 54 2.216 1.872 1.350 - 2TET O4 55 2.264 1.863 1.221 - 2TET C32 56 2.189 1.773 1.136 - 2TET C33 57 2.082 1.849 1.390 - 2TET C34 58 2.043 1.881 1.516 - 2TET C35 59 2.367 2.004 1.664 - 2TET C36 60 2.492 1.940 1.673 - 2TET C37 61 2.594 1.987 1.752 - 2TET C38 62 2.575 2.114 1.811 - 2TET C39 63 2.455 2.190 1.802 - 2TET C40 64 2.347 2.126 1.734 - 2TET C41 65 2.429 2.329 1.869 - 2TET N2 66 2.318 2.315 1.971 - 2TET C42 67 2.403 2.431 1.766 - 2TET C43 68 2.144 1.906 1.862 - 2TET C44 69 2.083 1.934 1.984 - 2TET H20 70 1.828 2.137 1.878 - 2TET H21 71 1.936 2.092 1.667 - 2TET H22 72 2.408 1.960 1.409 - 2TET H23 73 2.099 1.820 1.096 - 2TET H24 74 2.166 1.683 1.192 - 2TET H25 75 2.248 1.751 1.046 - 2TET H26 76 2.010 1.800 1.325 - 2TET H27 77 1.940 1.860 1.545 - 2TET H28 78 2.512 1.855 1.608 - 2TET H29 79 2.690 1.936 1.759 - 2TET H30 80 2.656 2.159 1.867 - 2TET H31 81 2.249 2.175 1.727 - 2TET H32 82 2.523 2.358 1.917 - 2TET H33 83 2.224 2.313 1.931 - 2TET H34 84 2.303 2.427 1.721 - 2TET H35 85 2.467 2.418 1.679 - 2TET H36 86 2.415 2.533 1.804 - 2TET H37 87 2.221 1.830 1.861 - 2TET H38 88 2.124 1.883 2.071 - 3TET C45 89 2.331 2.321 2.107 - 3TET O5 90 2.441 2.318 2.159 - 3TET C46 91 2.207 2.336 2.187 - 3TET C47 92 2.077 2.332 2.127 - 3TET C48 93 1.966 2.366 2.201 - 3TET C49 94 1.974 2.419 2.334 - 3TET C50 95 1.858 2.471 2.403 - 3TET C51 96 1.826 2.459 2.538 - 3TET C52 97 1.714 2.525 2.593 - 3TET C53 98 1.641 2.618 2.509 - 3TET O6 99 1.539 2.700 2.555 - 3TET C54 100 1.542 2.726 2.697 - 3TET C55 101 1.677 2.637 2.377 - 3TET C56 102 1.781 2.564 2.328 - 3TET C57 103 1.899 2.367 2.634 - 3TET C58 104 1.935 2.407 2.759 - 3TET C59 105 1.995 2.322 2.856 - 3TET C60 106 2.021 2.188 2.818 - 3TET C61 107 1.987 2.141 2.688 - 3TET C62 108 1.924 2.232 2.599 - 3TET C63 109 2.011 1.997 2.643 - 3TET N3 110 2.106 1.995 2.532 - 3TET C64 111 1.880 1.930 2.596 - 3TET C65 112 2.100 2.427 2.389 - 3TET C66 113 2.211 2.382 2.319 - 3TET H39 114 2.051 2.302 2.026 - 3TET H40 115 1.870 2.360 2.152 - 3TET H41 116 1.686 2.505 2.697 - 3TET H42 117 1.644 2.736 2.736 - 3TET H43 118 1.498 2.650 2.761 - 3TET H44 119 1.490 2.820 2.717 - 3TET H45 120 1.616 2.692 2.307 - 3TET H46 121 1.802 2.576 2.222 - 3TET H47 122 1.906 2.508 2.785 - 3TET H48 123 2.008 2.365 2.954 - 3TET H49 124 2.061 2.121 2.894 - 3TET H50 125 1.892 2.199 2.500 - 3TET H51 126 2.053 1.948 2.731 - 3TET H52 127 2.078 2.025 2.439 - 3TET H53 128 1.905 1.825 2.583 - 3TET H54 129 1.842 1.966 2.500 - 3TET H55 130 1.792 1.927 2.663 - 3TET H56 131 2.112 2.481 2.482 - 3TET H57 132 2.308 2.404 2.363 - 4TET C67 133 2.225 1.922 2.540 - 4TET O7 134 2.258 1.870 2.647 - 4TET C68 135 2.308 1.905 2.415 - 4TET C69 136 2.301 1.974 2.292 - 4TET C70 137 2.379 1.945 2.177 - 4TET C71 138 2.481 1.852 2.191 - 4TET C72 139 2.559 1.804 2.070 - 4TET C73 140 2.701 1.813 2.063 - 4TET C74 141 2.773 1.744 1.958 - 4TET C75 142 2.701 1.665 1.855 - 4TET O8 143 2.751 1.589 1.751 - 4TET C76 144 2.894 1.608 1.721 - 4TET C77 145 2.562 1.673 1.861 - 4TET C78 146 2.498 1.738 1.967 - 4TET C79 147 2.774 1.905 2.145 - 4TET C80 148 2.891 1.857 2.205 - 4TET C81 149 2.977 1.936 2.279 - 4TET C82 150 2.946 2.069 2.304 - 4TET C83 151 2.828 2.121 2.250 - 4TET C84 152 2.745 2.039 2.171 - 4TET C85 153 2.794 2.262 2.284 - 4TET N4 154 2.661 2.276 2.338 - 4TET C86 155 2.794 2.354 2.160 - 4TET C87 156 2.504 1.791 2.312 - 4TET C88 157 2.413 1.808 2.420 - 4TET H58 158 2.215 2.038 2.282 - 4TET H59 159 2.354 2.004 2.090 - 4TET H60 160 2.880 1.738 1.946 - 4TET H61 161 2.954 1.555 1.796 - 4TET H62 162 2.915 1.715 1.720 - 4TET H63 163 2.910 1.574 1.619 - 4TET H64 164 2.517 1.615 1.781 - 4TET H65 165 2.390 1.733 1.975 - 4TET H66 166 2.924 1.754 2.194 - 4TET H67 167 3.071 1.905 2.324 - 4TET H68 168 3.015 2.132 2.359 - 4TET H69 169 2.653 2.076 2.129 - 4TET H70 170 2.857 2.298 2.366 - 4TET H71 171 2.585 2.280 2.271 - 4TET H72 172 2.791 2.458 2.193 - 4TET H73 173 2.706 2.335 2.098 - 4TET H74 174 2.890 2.340 2.109 - 4TET H75 175 2.582 1.715 2.318 - 4TET H76 176 2.415 1.742 2.506 - 5CAP C89 177 2.136 2.656 1.832 - 5CAP O9 178 2.003 2.603 1.864 - 5CAP H77 179 2.120 2.763 1.817 - 5CAP H78 180 2.171 2.626 1.733 - 5CAP H79 181 2.209 2.642 1.912 - 6CAP C90 182 2.520 2.393 2.711 - 6CAP C91 183 2.458 2.275 2.632 - 6CAP C92 184 2.304 2.287 2.633 - 6CAP C93 185 2.485 2.140 2.701 - 6CAP O10 186 2.505 2.283 2.495 - 6CAP C94 187 2.630 2.259 2.469 - 6CAP O11 188 2.716 2.213 2.546 - 6CAP H80 189 2.517 2.482 2.648 - 6CAP H81 190 2.622 2.376 2.747 - 6CAP H82 191 2.464 2.419 2.802 - 6CAP H83 192 2.252 2.210 2.576 - 6CAP H84 193 2.276 2.385 2.592 - 6CAP H85 194 2.263 2.287 2.734 - 6CAP H86 195 2.410 2.122 2.777 - 6CAP H87 196 2.490 2.052 2.634 - 6CAP H88 197 2.579 2.137 2.755 - 4.33181 4.33181 4.33181 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 207200.0 - 197 - 1TET C1 1 1.973 2.379 1.714 - 1TET O1 2 2.058 2.376 1.801 - 1TET C2 3 1.831 2.384 1.759 - 1TET C3 4 1.726 2.329 1.678 - 1TET C4 5 1.595 2.333 1.719 - 1TET C5 6 1.560 2.391 1.842 - 1TET C6 7 1.413 2.417 1.874 - 1TET C7 8 1.345 2.386 1.992 - 1TET C8 9 1.206 2.415 2.007 - 1TET C9 10 1.136 2.478 1.908 - 1TET O2 11 1.001 2.496 1.919 - 1TET C10 12 0.927 2.551 1.811 - 1TET C11 13 1.204 2.517 1.796 - 1TET C12 14 1.339 2.487 1.775 - 1TET C13 15 1.416 2.337 2.117 - 1TET C14 16 1.389 2.398 2.242 - 1TET C15 17 1.441 2.351 2.358 - 1TET C16 18 1.541 2.256 2.352 - 1TET C17 19 1.568 2.188 2.234 - 1TET C18 20 1.503 2.229 2.118 - 1TET C19 21 1.671 2.084 2.227 - 1TET N1 22 1.750 2.089 2.101 - 1TET C20 23 1.612 1.946 2.248 - 1TET C21 24 1.664 2.441 1.926 - 1TET C22 25 1.793 2.444 1.879 - 1TET H1 26 1.748 2.280 1.584 - 1TET H2 27 1.515 2.294 1.656 - 1TET H3 28 1.155 2.393 2.101 - 1TET H4 29 0.939 2.657 1.791 - 1TET H5 30 0.819 2.543 1.827 - 1TET H6 31 0.946 2.488 1.724 - 1TET H7 32 1.153 2.573 1.717 - 1TET H8 33 1.385 2.517 1.682 - 1TET H9 34 1.309 2.471 2.253 - 1TET H10 35 1.397 2.389 2.450 - 1TET H11 36 1.590 2.233 2.446 - 1TET H12 37 1.536 2.175 2.030 - 1TET H13 38 1.741 2.110 2.306 - 1TET H14 39 1.702 2.103 2.012 - 1TET H15 40 1.691 1.876 2.277 - 1TET H16 41 1.568 1.902 2.158 - 1TET H17 42 1.541 1.941 2.332 - 1TET H18 43 1.642 2.491 2.020 - 1TET H19 44 1.871 2.487 1.941 - 2TET C23 45 1.877 2.039 2.097 - 2TET O3 46 1.936 2.022 2.207 - 2TET C24 47 1.949 2.016 1.965 - 2TET C25 48 1.889 2.052 1.840 - 2TET C26 49 1.948 2.023 1.722 - 2TET C27 50 2.081 1.967 1.719 - 2TET C28 51 2.148 1.926 1.595 - 2TET C29 52 2.287 1.942 1.564 - 2TET C30 53 2.338 1.888 1.449 - 2TET C31 54 2.260 1.814 1.360 - 2TET O4 55 2.321 1.771 1.246 - 2TET C32 56 2.258 1.667 1.164 - 2TET C33 57 2.121 1.807 1.382 - 2TET C34 58 2.067 1.863 1.496 - 2TET C35 59 2.383 2.012 1.655 - 2TET C36 60 2.509 1.958 1.668 - 2TET C37 61 2.605 2.015 1.749 - 2TET C38 62 2.578 2.129 1.823 - 2TET C39 63 2.445 2.187 1.820 - 2TET C40 64 2.350 2.122 1.737 - 2TET C41 65 2.416 2.306 1.909 - 2TET N2 66 2.302 2.277 1.991 - 2TET C42 67 2.398 2.431 1.825 - 2TET C43 68 2.141 1.938 1.840 - 2TET C44 69 2.074 1.960 1.958 - 2TET H20 70 1.790 2.097 1.836 - 2TET H21 71 1.909 2.057 1.626 - 2TET H22 72 2.441 1.905 1.418 - 2TET H23 73 2.175 1.709 1.107 - 2TET H24 74 2.221 1.585 1.227 - 2TET H25 75 2.327 1.618 1.094 - 2TET H26 76 2.055 1.754 1.312 - 2TET H27 77 1.959 1.857 1.508 - 2TET H28 78 2.547 1.875 1.611 - 2TET H29 79 2.705 1.972 1.755 - 2TET H30 80 2.651 2.184 1.881 - 2TET H31 81 2.250 2.166 1.736 - 2TET H32 82 2.505 2.322 1.972 - 2TET H33 83 2.210 2.286 1.948 - 2TET H34 84 2.485 2.441 1.758 - 2TET H35 85 2.389 2.521 1.885 - 2TET H36 86 2.307 2.430 1.765 - 2TET H37 87 2.239 1.891 1.833 - 2TET H38 88 2.129 1.936 2.049 - 3TET C45 89 2.306 2.313 2.126 - 3TET O5 90 2.413 2.316 2.184 - 3TET C46 91 2.184 2.339 2.203 - 3TET C47 92 2.060 2.331 2.149 - 3TET C48 93 1.948 2.369 2.222 - 3TET C49 94 1.962 2.418 2.355 - 3TET C50 95 1.850 2.470 2.432 - 3TET C51 96 1.828 2.417 2.559 - 3TET C52 97 1.715 2.456 2.627 - 3TET C53 98 1.620 2.549 2.575 - 3TET O6 99 1.508 2.591 2.640 - 3TET C54 100 1.482 2.539 2.779 - 3TET C55 101 1.655 2.606 2.446 - 3TET C56 102 1.773 2.571 2.381 - 3TET C57 103 1.904 2.324 2.629 - 3TET C58 104 1.955 2.355 2.759 - 3TET C59 105 2.013 2.251 2.837 - 3TET C60 106 2.023 2.124 2.785 - 3TET C61 107 1.984 2.096 2.656 - 3TET C62 108 1.922 2.192 2.576 - 3TET C63 109 2.003 1.957 2.605 - 3TET N3 110 2.099 1.957 2.502 - 3TET C64 111 1.862 1.898 2.558 - 3TET C65 112 2.093 2.412 2.414 - 3TET C66 113 2.200 2.372 2.336 - 3TET H39 114 2.048 2.301 2.046 - 3TET H40 115 1.851 2.361 2.174 - 3TET H41 116 1.692 2.412 2.723 - 3TET H42 117 1.562 2.546 2.853 - 3TET H43 118 1.459 2.433 2.777 - 3TET H44 119 1.405 2.606 2.818 - 3TET H45 120 1.601 2.682 2.391 - 3TET H46 121 1.800 2.631 2.294 - 3TET H47 122 1.958 2.456 2.798 - 3TET H48 123 2.056 2.263 2.936 - 3TET H49 124 2.080 2.051 2.843 - 3TET H50 125 1.897 2.175 2.472 - 3TET H51 126 2.041 1.896 2.687 - 3TET H52 127 2.069 1.992 2.411 - 3TET H53 128 1.872 1.789 2.567 - 3TET H54 129 1.835 1.930 2.456 - 3TET H55 130 1.791 1.927 2.635 - 3TET H56 131 2.120 2.447 2.512 - 3TET H57 132 2.301 2.369 2.376 - 4TET C67 133 2.232 1.927 2.514 - 4TET O7 134 2.270 1.903 2.633 - 4TET C68 135 2.329 1.910 2.405 - 4TET C69 136 2.307 1.970 2.280 - 4TET C70 137 2.387 1.945 2.171 - 4TET C71 138 2.495 1.859 2.187 - 4TET C72 139 2.571 1.818 2.068 - 4TET C73 140 2.714 1.838 2.055 - 4TET C74 141 2.781 1.782 1.947 - 4TET C75 142 2.715 1.710 1.845 - 4TET O8 143 2.784 1.652 1.735 - 4TET C76 144 2.922 1.681 1.718 - 4TET C77 145 2.581 1.691 1.858 - 4TET C78 146 2.505 1.748 1.967 - 4TET C79 147 2.788 1.926 2.144 - 4TET C80 148 2.914 1.884 2.193 - 4TET C81 149 2.986 1.969 2.283 - 4TET C82 150 2.938 2.100 2.316 - 4TET C83 151 2.816 2.140 2.258 - 4TET C84 152 2.744 2.055 2.171 - 4TET C85 153 2.768 2.281 2.286 - 4TET N4 154 2.643 2.270 2.362 - 4TET C86 155 2.754 2.359 2.151 - 4TET C87 156 2.520 1.801 2.315 - 4TET C88 157 2.436 1.827 2.424 - 4TET H58 158 2.220 2.034 2.269 - 4TET H59 159 2.352 1.985 2.077 - 4TET H60 160 2.889 1.800 1.942 - 4TET H61 161 2.991 1.660 1.800 - 4TET H62 162 2.938 1.785 1.688 - 4TET H63 163 2.946 1.616 1.633 - 4TET H64 164 2.528 1.637 1.780 - 4TET H65 165 2.397 1.743 1.974 - 4TET H66 166 2.935 1.780 2.177 - 4TET H67 167 3.072 1.929 2.335 - 4TET H68 168 2.999 2.158 2.384 - 4TET H69 169 2.655 2.091 2.121 - 4TET H70 170 2.841 2.335 2.346 - 4TET H71 171 2.554 2.258 2.316 - 4TET H72 172 2.687 2.311 2.079 - 4TET H73 173 2.850 2.357 2.100 - 4TET H74 174 2.729 2.463 2.174 - 4TET H75 175 2.608 1.740 2.330 - 4TET H76 176 2.461 1.788 2.522 - 5CAP C89 177 2.126 2.382 1.546 - 5CAP O9 178 1.991 2.362 1.584 - 5CAP H77 179 2.121 2.365 1.438 - 5CAP H78 180 2.193 2.303 1.585 - 5CAP H79 181 2.170 2.480 1.568 - 6CAP C90 182 2.451 2.482 2.696 - 6CAP C91 183 2.458 2.329 2.673 - 6CAP C92 184 2.324 2.261 2.697 - 6CAP C93 185 2.558 2.265 2.771 - 6CAP O10 186 2.491 2.304 2.535 - 6CAP C94 187 2.624 2.312 2.489 - 6CAP O11 188 2.719 2.352 2.554 - 6CAP H80 189 2.422 2.508 2.799 - 6CAP H81 190 2.375 2.524 2.630 - 6CAP H82 191 2.547 2.532 2.688 - 6CAP H83 192 2.250 2.287 2.620 - 6CAP H84 193 2.292 2.294 2.795 - 6CAP H85 194 2.334 2.152 2.701 - 6CAP H86 195 2.664 2.295 2.775 - 6CAP H87 196 2.521 2.288 2.871 - 6CAP H88 197 2.556 2.156 2.758 - 4.32417 4.32417 4.32417 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208200.0 - 197 - 1TET C1 1 1.868 2.508 1.756 - 1TET O1 2 1.924 2.586 1.838 - 1TET C2 3 1.732 2.458 1.785 - 1TET C3 4 1.674 2.353 1.717 - 1TET C4 5 1.543 2.308 1.750 - 1TET C5 6 1.472 2.359 1.856 - 1TET C6 7 1.341 2.308 1.903 - 1TET C7 8 1.300 2.287 2.039 - 1TET C8 9 1.162 2.269 2.064 - 1TET C9 10 1.068 2.267 1.959 - 1TET O2 11 0.934 2.243 1.995 - 1TET C10 12 0.836 2.295 1.902 - 1TET C11 13 1.112 2.281 1.830 - 1TET C12 14 1.250 2.291 1.799 - 1TET C13 15 1.401 2.267 2.151 - 1TET C14 16 1.391 2.341 2.263 - 1TET C15 17 1.482 2.326 2.364 - 1TET C16 18 1.585 2.237 2.356 - 1TET C17 19 1.598 2.152 2.249 - 1TET C18 20 1.506 2.174 2.141 - 1TET C19 21 1.712 2.052 2.242 - 1TET N1 22 1.790 2.089 2.124 - 1TET C20 23 1.661 1.912 2.243 - 1TET C21 24 1.533 2.463 1.921 - 1TET C22 25 1.663 2.510 1.895 - 1TET H1 26 1.728 2.304 1.636 - 1TET H2 27 1.501 2.229 1.689 - 1TET H3 28 1.131 2.260 2.166 - 1TET H4 29 0.835 2.232 1.812 - 1TET H5 30 0.872 2.394 1.873 - 1TET H6 31 0.740 2.306 1.954 - 1TET H7 32 1.039 2.284 1.750 - 1TET H8 33 1.283 2.288 1.696 - 1TET H9 34 1.311 2.413 2.276 - 1TET H10 35 1.478 2.382 2.458 - 1TET H11 36 1.658 2.232 2.436 - 1TET H12 37 1.507 2.110 2.053 - 1TET H13 38 1.777 2.060 2.329 - 1TET H14 39 1.738 2.110 2.039 - 1TET H15 40 1.620 1.887 2.144 - 1TET H16 41 1.579 1.905 2.314 - 1TET H17 42 1.738 1.839 2.267 - 1TET H18 43 1.480 2.503 2.007 - 1TET H19 44 1.703 2.597 1.947 - 2TET C23 45 1.923 2.059 2.112 - 2TET O3 46 1.989 2.019 2.203 - 2TET C24 47 1.988 2.063 1.972 - 2TET C25 48 1.944 2.159 1.876 - 2TET C26 49 2.004 2.162 1.752 - 2TET C27 50 2.105 2.076 1.720 - 2TET C28 51 2.151 2.063 1.577 - 2TET C29 52 2.284 2.043 1.533 - 2TET C30 53 2.316 2.018 1.396 - 2TET C31 54 2.220 2.026 1.298 - 2TET O4 55 2.248 1.996 1.163 - 2TET C32 56 2.155 1.917 1.090 - 2TET C33 57 2.092 2.062 1.341 - 2TET C34 58 2.053 2.075 1.472 - 2TET C35 59 2.396 2.039 1.629 - 2TET C36 60 2.481 1.931 1.627 - 2TET C37 61 2.574 1.915 1.724 - 2TET C38 62 2.587 2.006 1.829 - 2TET C39 63 2.503 2.120 1.833 - 2TET C40 64 2.411 2.141 1.725 - 2TET C41 65 2.516 2.223 1.935 - 2TET N2 66 2.392 2.238 2.004 - 2TET C42 67 2.562 2.353 1.874 - 2TET C43 68 2.146 1.981 1.815 - 2TET C44 69 2.091 1.977 1.941 - 2TET H20 70 1.856 2.221 1.891 - 2TET H21 71 1.960 2.224 1.673 - 2TET H22 72 2.415 2.000 1.356 - 2TET H23 73 2.082 1.986 1.047 - 2TET H24 74 2.103 1.840 1.145 - 2TET H25 75 2.212 1.866 1.010 - 2TET H26 76 2.023 2.083 1.260 - 2TET H27 77 1.948 2.091 1.492 - 2TET H28 78 2.474 1.852 1.552 - 2TET H29 79 2.628 1.820 1.731 - 2TET H30 80 2.663 1.992 1.907 - 2TET H31 81 2.345 2.227 1.723 - 2TET H32 82 2.596 2.201 2.007 - 2TET H33 83 2.308 2.228 1.946 - 2TET H34 84 2.493 2.385 1.796 - 2TET H35 85 2.663 2.334 1.835 - 2TET H36 86 2.568 2.425 1.955 - 2TET H37 87 2.228 1.913 1.790 - 2TET H38 88 2.127 1.897 2.006 - 3TET C45 89 2.374 2.272 2.142 - 3TET O5 90 2.469 2.265 2.216 - 3TET C46 91 2.246 2.308 2.191 - 3TET C47 92 2.134 2.331 2.112 - 3TET C48 93 2.015 2.379 2.167 - 3TET C49 94 2.007 2.423 2.306 - 3TET C50 95 1.880 2.478 2.356 - 3TET C51 96 1.832 2.454 2.482 - 3TET C52 97 1.713 2.524 2.520 - 3TET C53 98 1.648 2.612 2.434 - 3TET O6 99 1.542 2.678 2.494 - 3TET C54 100 1.440 2.732 2.405 - 3TET C55 101 1.704 2.641 2.308 - 3TET C56 102 1.821 2.569 2.266 - 3TET C57 103 1.890 2.362 2.581 - 3TET C58 104 1.916 2.415 2.710 - 3TET C59 105 1.981 2.344 2.806 - 3TET C60 106 2.015 2.208 2.782 - 3TET C61 107 1.987 2.154 2.656 - 3TET C62 108 1.930 2.232 2.555 - 3TET C63 109 2.021 2.009 2.620 - 3TET N3 110 2.130 2.006 2.524 - 3TET C64 111 1.909 1.926 2.562 - 3TET C65 112 2.121 2.400 2.382 - 3TET C66 113 2.233 2.344 2.326 - 3TET H39 114 2.138 2.299 2.008 - 3TET H40 115 1.929 2.388 2.102 - 3TET H41 116 1.674 2.502 2.618 - 3TET H42 117 1.473 2.828 2.366 - 3TET H43 118 1.350 2.754 2.463 - 3TET H44 119 1.404 2.671 2.322 - 3TET H45 120 1.657 2.725 2.258 - 3TET H46 121 1.860 2.592 2.169 - 3TET H47 122 1.889 2.519 2.727 - 3TET H48 123 2.012 2.396 2.897 - 3TET H49 124 2.067 2.157 2.863 - 3TET H50 125 1.900 2.187 2.461 - 3TET H51 126 2.053 1.956 2.710 - 3TET H52 127 2.111 2.038 2.430 - 3TET H53 128 1.945 1.822 2.553 - 3TET H54 129 1.885 1.960 2.461 - 3TET H55 130 1.815 1.927 2.619 - 3TET H56 131 2.118 2.421 2.489 - 3TET H57 132 2.319 2.326 2.391 - 4TET C67 133 2.257 1.959 2.549 - 4TET O7 134 2.280 1.922 2.664 - 4TET C68 135 2.349 1.925 2.443 - 4TET C69 136 2.315 1.957 2.312 - 4TET C70 137 2.394 1.913 2.206 - 4TET C71 138 2.507 1.834 2.232 - 4TET C72 139 2.585 1.784 2.120 - 4TET C73 140 2.724 1.787 2.109 - 4TET C74 141 2.789 1.722 1.997 - 4TET C75 142 2.719 1.646 1.905 - 4TET O8 143 2.794 1.576 1.819 - 4TET C76 144 2.730 1.488 1.726 - 4TET C77 145 2.583 1.632 1.925 - 4TET C78 146 2.519 1.707 2.027 - 4TET C79 147 2.805 1.875 2.198 - 4TET C80 148 2.925 1.827 2.255 - 4TET C81 149 3.001 1.914 2.333 - 4TET C82 150 2.967 2.047 2.357 - 4TET C83 151 2.849 2.099 2.306 - 4TET C84 152 2.764 2.011 2.232 - 4TET C85 153 2.815 2.248 2.328 - 4TET N4 154 2.687 2.259 2.396 - 4TET C86 155 2.818 2.329 2.200 - 4TET C87 156 2.538 1.797 2.361 - 4TET C88 157 2.463 1.848 2.466 - 4TET H58 158 2.234 2.026 2.291 - 4TET H59 159 2.363 1.947 2.108 - 4TET H60 160 2.895 1.724 1.972 - 4TET H61 161 2.809 1.434 1.674 - 4TET H62 162 2.667 1.546 1.656 - 4TET H63 163 2.670 1.413 1.778 - 4TET H64 164 2.521 1.568 1.863 - 4TET H65 165 2.412 1.700 2.036 - 4TET H66 166 2.951 1.724 2.233 - 4TET H67 167 3.093 1.876 2.377 - 4TET H68 168 3.033 2.102 2.423 - 4TET H69 169 2.665 2.045 2.204 - 4TET H70 170 2.893 2.294 2.389 - 4TET H71 171 2.607 2.277 2.335 - 4TET H72 172 2.923 2.348 2.175 - 4TET H73 173 2.771 2.425 2.221 - 4TET H74 174 2.770 2.273 2.120 - 4TET H75 175 2.613 1.722 2.379 - 4TET H76 176 2.474 1.816 2.570 - 5CAP C89 177 2.049 2.522 1.605 - 5CAP O9 178 1.918 2.471 1.638 - 5CAP H77 179 2.125 2.460 1.653 - 5CAP H78 180 2.067 2.628 1.623 - 5CAP H79 181 2.058 2.502 1.498 - 6CAP C90 182 2.546 2.460 2.746 - 6CAP C91 183 2.487 2.323 2.693 - 6CAP C92 184 2.336 2.332 2.677 - 6CAP C93 185 2.522 2.209 2.792 - 6CAP O10 186 2.533 2.300 2.559 - 6CAP C94 187 2.665 2.281 2.531 - 6CAP O11 188 2.761 2.288 2.609 - 6CAP H80 189 2.559 2.532 2.666 - 6CAP H81 190 2.641 2.440 2.796 - 6CAP H82 191 2.474 2.497 2.819 - 6CAP H83 192 2.312 2.402 2.596 - 6CAP H84 193 2.296 2.356 2.775 - 6CAP H85 194 2.297 2.233 2.648 - 6CAP H86 195 2.477 2.111 2.771 - 6CAP H87 196 2.631 2.197 2.801 - 6CAP H88 197 2.487 2.241 2.890 - 4.32320 4.32320 4.32320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 209800.0 - 197 - 1TET C1 1 1.784 2.500 1.664 - 1TET O1 2 1.825 2.604 1.715 - 1TET C2 3 1.668 2.447 1.741 - 1TET C3 4 1.595 2.339 1.687 - 1TET C4 5 1.477 2.299 1.735 - 1TET C5 6 1.420 2.360 1.853 - 1TET C6 7 1.292 2.305 1.911 - 1TET C7 8 1.274 2.276 2.047 - 1TET C8 9 1.150 2.234 2.096 - 1TET C9 10 1.048 2.213 2.008 - 1TET O2 11 0.934 2.159 2.063 - 1TET C10 12 0.812 2.195 1.997 - 1TET C11 13 1.062 2.235 1.870 - 1TET C12 14 1.183 2.290 1.826 - 1TET C13 15 1.381 2.288 2.145 - 1TET C14 16 1.375 2.381 2.250 - 1TET C15 17 1.473 2.389 2.342 - 1TET C16 18 1.580 2.304 2.334 - 1TET C17 19 1.592 2.198 2.245 - 1TET C18 20 1.488 2.190 2.149 - 1TET C19 21 1.713 2.103 2.243 - 1TET N1 22 1.780 2.106 2.113 - 1TET C20 23 1.666 1.971 2.270 - 1TET C21 24 1.491 2.461 1.916 - 1TET C22 25 1.612 2.509 1.855 - 1TET H1 26 1.631 2.293 1.595 - 1TET H2 27 1.425 2.215 1.690 - 1TET H3 28 1.137 2.208 2.202 - 1TET H4 29 0.808 2.293 1.951 - 1TET H5 30 0.736 2.197 2.076 - 1TET H6 31 0.777 2.124 1.922 - 1TET H7 32 0.976 2.215 1.805 - 1TET H8 33 1.197 2.321 1.723 - 1TET H9 34 1.290 2.449 2.255 - 1TET H10 35 1.467 2.460 2.423 - 1TET H11 36 1.654 2.305 2.413 - 1TET H12 37 1.496 2.114 2.071 - 1TET H13 38 1.784 2.144 2.316 - 1TET H14 39 1.720 2.130 2.034 - 1TET H15 40 1.745 1.899 2.291 - 1TET H16 41 1.612 1.937 2.182 - 1TET H17 42 1.605 1.981 2.360 - 1TET H18 43 1.452 2.504 2.008 - 1TET H19 44 1.651 2.600 1.901 - 2TET C23 45 1.902 2.052 2.085 - 2TET O3 46 1.961 1.992 2.178 - 2TET C24 47 1.960 2.060 1.952 - 2TET C25 48 1.931 2.168 1.861 - 2TET C26 49 1.991 2.182 1.733 - 2TET C27 50 2.075 2.082 1.690 - 2TET C28 51 2.130 2.084 1.554 - 2TET C29 52 2.263 2.051 1.512 - 2TET C30 53 2.295 2.051 1.376 - 2TET C31 54 2.208 2.084 1.275 - 2TET O4 55 2.255 2.076 1.146 - 2TET C32 56 2.173 2.129 1.046 - 2TET C33 57 2.080 2.130 1.315 - 2TET C34 58 2.043 2.127 1.451 - 2TET C35 59 2.366 2.009 1.609 - 2TET C36 60 2.428 1.883 1.594 - 2TET C37 61 2.514 1.834 1.692 - 2TET C38 62 2.546 1.912 1.805 - 2TET C39 63 2.490 2.039 1.820 - 2TET C40 64 2.398 2.085 1.719 - 2TET C41 65 2.537 2.124 1.937 - 2TET N2 66 2.418 2.187 2.001 - 2TET C42 67 2.616 2.242 1.881 - 2TET C43 68 2.103 1.969 1.772 - 2TET C44 69 2.053 1.966 1.907 - 2TET H20 70 1.856 2.240 1.892 - 2TET H21 71 1.973 2.272 1.676 - 2TET H22 72 2.397 2.021 1.351 - 2TET H23 73 2.224 2.114 0.951 - 2TET H24 74 2.145 2.235 1.054 - 2TET H25 75 2.077 2.078 1.040 - 2TET H26 76 2.002 2.162 1.246 - 2TET H27 77 1.940 2.150 1.474 - 2TET H28 78 2.405 1.821 1.507 - 2TET H29 79 2.552 1.734 1.677 - 2TET H30 80 2.618 1.870 1.876 - 2TET H31 81 2.348 2.181 1.723 - 2TET H32 82 2.602 2.069 2.006 - 2TET H33 83 2.337 2.194 1.941 - 2TET H34 84 2.691 2.210 1.808 - 2TET H35 85 2.671 2.283 1.968 - 2TET H36 86 2.551 2.320 1.842 - 2TET H37 87 2.174 1.890 1.748 - 2TET H38 88 2.074 1.883 1.973 - 3TET C45 89 2.402 2.209 2.134 - 3TET O5 90 2.495 2.183 2.210 - 3TET C46 91 2.273 2.256 2.185 - 3TET C47 92 2.158 2.264 2.111 - 3TET C48 93 2.044 2.329 2.156 - 3TET C49 94 2.039 2.392 2.280 - 3TET C50 95 1.918 2.471 2.316 - 3TET C51 96 1.867 2.472 2.450 - 3TET C52 97 1.751 2.556 2.473 - 3TET C53 98 1.687 2.632 2.376 - 3TET O6 99 1.573 2.700 2.399 - 3TET C54 100 1.507 2.779 2.298 - 3TET C55 101 1.740 2.619 2.246 - 3TET C56 102 1.848 2.536 2.217 - 3TET C57 103 1.911 2.389 2.566 - 3TET C58 104 1.922 2.442 2.695 - 3TET C59 105 1.965 2.367 2.800 - 3TET C60 106 1.997 2.237 2.780 - 3TET C61 107 1.985 2.178 2.654 - 3TET C62 108 1.944 2.251 2.547 - 3TET C63 109 2.010 2.030 2.637 - 3TET N3 110 2.119 2.006 2.543 - 3TET C64 111 1.885 1.960 2.580 - 3TET C65 112 2.156 2.381 2.362 - 3TET C66 113 2.269 2.308 2.318 - 3TET H39 114 2.162 2.226 2.009 - 3TET H40 115 1.967 2.343 2.081 - 3TET H41 116 1.709 2.559 2.572 - 3TET H42 117 1.570 2.861 2.264 - 3TET H43 118 1.413 2.817 2.338 - 3TET H44 119 1.486 2.717 2.209 - 3TET H45 120 1.696 2.671 2.160 - 3TET H46 121 1.879 2.537 2.113 - 3TET H47 122 1.903 2.549 2.704 - 3TET H48 123 1.974 2.409 2.900 - 3TET H49 124 2.029 2.173 2.862 - 3TET H50 125 1.935 2.207 2.447 - 3TET H51 126 2.042 1.984 2.731 - 3TET H52 127 2.104 2.020 2.443 - 3TET H53 128 1.889 1.851 2.593 - 3TET H54 129 1.884 1.985 2.473 - 3TET H55 130 1.799 1.997 2.636 - 3TET H56 131 2.154 2.424 2.462 - 3TET H57 132 2.355 2.302 2.383 - 4TET C67 133 2.250 1.975 2.576 - 4TET O7 134 2.284 1.965 2.693 - 4TET C68 135 2.345 1.931 2.472 - 4TET C69 136 2.300 1.928 2.339 - 4TET C70 137 2.384 1.874 2.243 - 4TET C71 138 2.512 1.821 2.266 - 4TET C72 139 2.587 1.758 2.160 - 4TET C73 140 2.729 1.771 2.143 - 4TET C74 141 2.791 1.697 2.041 - 4TET C75 142 2.719 1.610 1.957 - 4TET O8 143 2.789 1.547 1.853 - 4TET C76 144 2.881 1.627 1.781 - 4TET C77 145 2.578 1.598 1.977 - 4TET C78 146 2.515 1.670 2.079 - 4TET C79 147 2.816 1.859 2.225 - 4TET C80 148 2.919 1.806 2.307 - 4TET C81 149 2.980 1.876 2.405 - 4TET C82 150 2.941 2.009 2.423 - 4TET C83 151 2.845 2.070 2.344 - 4TET C84 152 2.782 1.994 2.249 - 4TET C85 153 2.835 2.222 2.359 - 4TET N4 154 2.705 2.262 2.408 - 4TET C86 155 2.854 2.297 2.228 - 4TET C87 156 2.553 1.820 2.399 - 4TET C88 157 2.475 1.876 2.504 - 4TET H58 158 2.204 1.961 2.302 - 4TET H59 159 2.343 1.878 2.143 - 4TET H60 160 2.898 1.705 2.026 - 4TET H61 161 2.910 1.578 1.687 - 4TET H62 162 2.976 1.633 1.834 - 4TET H63 163 2.848 1.728 1.754 - 4TET H64 164 2.515 1.538 1.912 - 4TET H65 165 2.408 1.656 2.085 - 4TET H66 166 2.950 1.702 2.292 - 4TET H67 167 3.056 1.830 2.467 - 4TET H68 168 2.992 2.065 2.500 - 4TET H69 169 2.700 2.039 2.194 - 4TET H70 170 2.915 2.256 2.426 - 4TET H71 171 2.622 2.245 2.351 - 4TET H72 172 2.878 2.403 2.239 - 4TET H73 173 2.771 2.281 2.159 - 4TET H74 174 2.944 2.254 2.183 - 4TET H75 175 2.653 1.785 2.419 - 4TET H76 176 2.511 1.858 2.604 - 5CAP C89 177 1.952 2.479 1.503 - 5CAP O9 178 1.840 2.422 1.570 - 5CAP H77 179 1.990 2.407 1.431 - 5CAP H78 180 2.033 2.504 1.572 - 5CAP H79 181 1.930 2.574 1.452 - 6CAP C90 182 2.583 2.461 2.798 - 6CAP C91 183 2.525 2.341 2.719 - 6CAP C92 184 2.369 2.353 2.716 - 6CAP C93 185 2.564 2.213 2.795 - 6CAP O10 186 2.555 2.328 2.578 - 6CAP C94 187 2.685 2.306 2.536 - 6CAP O11 188 2.785 2.320 2.608 - 6CAP H80 189 2.574 2.552 2.739 - 6CAP H81 190 2.689 2.445 2.822 - 6CAP H82 191 2.537 2.463 2.897 - 6CAP H83 192 2.322 2.260 2.685 - 6CAP H84 193 2.340 2.435 2.650 - 6CAP H85 194 2.335 2.380 2.816 - 6CAP H86 195 2.530 2.123 2.742 - 6CAP H87 196 2.671 2.212 2.817 - 6CAP H88 197 2.515 2.200 2.893 - 4.32497 4.32497 4.32497 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212200.0 - 197 - 1TET C1 1 1.872 2.478 1.745 - 1TET O1 2 1.912 2.438 1.635 - 1TET C2 3 1.733 2.445 1.783 - 1TET C3 4 1.656 2.361 1.703 - 1TET C4 5 1.522 2.329 1.734 - 1TET C5 6 1.462 2.382 1.847 - 1TET C6 7 1.329 2.335 1.876 - 1TET C7 8 1.274 2.300 2.005 - 1TET C8 9 1.136 2.272 2.019 - 1TET C9 10 1.056 2.261 1.910 - 1TET O2 11 0.924 2.231 1.939 - 1TET C10 12 0.829 2.217 1.831 - 1TET C11 13 1.107 2.292 1.784 - 1TET C12 14 1.238 2.332 1.765 - 1TET C13 15 1.365 2.283 2.119 - 1TET C14 16 1.342 2.364 2.231 - 1TET C15 17 1.430 2.367 2.339 - 1TET C16 18 1.549 2.284 2.334 - 1TET C17 19 1.563 2.196 2.227 - 1TET C18 20 1.473 2.193 2.121 - 1TET C19 21 1.675 2.090 2.226 - 1TET N1 22 1.766 2.102 2.112 - 1TET C20 23 1.631 1.939 2.245 - 1TET C21 24 1.539 2.472 1.926 - 1TET C22 25 1.675 2.504 1.892 - 1TET H1 26 1.697 2.314 1.614 - 1TET H2 27 1.464 2.260 1.674 - 1TET H3 28 1.099 2.242 2.117 - 1TET H4 29 0.834 2.303 1.762 - 1TET H5 30 0.728 2.225 1.874 - 1TET H6 31 0.848 2.129 1.769 - 1TET H7 32 1.045 2.295 1.695 - 1TET H8 33 1.264 2.362 1.664 - 1TET H9 34 1.265 2.440 2.237 - 1TET H10 35 1.418 2.442 2.417 - 1TET H11 36 1.611 2.294 2.422 - 1TET H12 37 1.492 2.131 2.033 - 1TET H13 38 1.734 2.117 2.314 - 1TET H14 39 1.734 2.143 2.024 - 1TET H15 40 1.587 1.895 2.155 - 1TET H16 41 1.555 1.933 2.323 - 1TET H17 42 1.718 1.881 2.277 - 1TET H18 43 1.498 2.517 2.016 - 1TET H19 44 1.730 2.574 1.954 - 2TET C23 45 1.890 2.040 2.102 - 2TET O3 46 1.947 1.998 2.208 - 2TET C24 47 1.947 2.027 1.969 - 2TET C25 48 1.905 2.109 1.868 - 2TET C26 49 1.957 2.103 1.741 - 2TET C27 50 2.064 2.014 1.713 - 2TET C28 51 2.125 2.010 1.576 - 2TET C29 52 2.260 2.008 1.540 - 2TET C30 53 2.302 1.987 1.406 - 2TET C31 54 2.203 1.976 1.307 - 2TET O4 55 2.222 1.960 1.168 - 2TET C32 56 2.361 1.928 1.134 - 2TET C33 57 2.068 1.979 1.346 - 2TET C34 58 2.029 1.988 1.478 - 2TET C35 59 2.378 2.013 1.634 - 2TET C36 60 2.485 1.923 1.630 - 2TET C37 61 2.583 1.924 1.725 - 2TET C38 62 2.586 2.029 1.820 - 2TET C39 63 2.489 2.126 1.817 - 2TET C40 64 2.384 2.119 1.726 - 2TET C41 65 2.489 2.238 1.915 - 2TET N2 66 2.375 2.236 2.005 - 2TET C42 67 2.493 2.369 1.844 - 2TET C43 68 2.119 1.951 1.822 - 2TET C44 69 2.057 1.945 1.946 - 2TET H20 70 1.825 2.182 1.880 - 2TET H21 71 1.933 2.178 1.665 - 2TET H22 72 2.408 1.985 1.381 - 2TET H23 73 2.372 1.906 1.027 - 2TET H24 74 2.405 1.845 1.189 - 2TET H25 75 2.420 2.017 1.161 - 2TET H26 76 1.994 1.962 1.267 - 2TET H27 77 1.925 1.973 1.508 - 2TET H28 78 2.489 1.839 1.561 - 2TET H29 79 2.658 1.846 1.728 - 2TET H30 80 2.670 2.033 1.888 - 2TET H31 81 2.306 2.194 1.732 - 2TET H32 82 2.584 2.239 1.969 - 2TET H33 83 2.284 2.218 1.963 - 2TET H34 84 2.572 2.362 1.770 - 2TET H35 85 2.515 2.454 1.910 - 2TET H36 86 2.397 2.386 1.793 - 2TET H37 87 2.209 1.892 1.810 - 2TET H38 88 2.096 1.886 2.029 - 3TET C45 89 2.375 2.302 2.128 - 3TET O5 90 2.482 2.341 2.183 - 3TET C46 91 2.246 2.339 2.195 - 3TET C47 92 2.125 2.328 2.125 - 3TET C48 93 2.009 2.369 2.177 - 3TET C49 94 1.993 2.424 2.308 - 3TET C50 95 1.868 2.473 2.361 - 3TET C51 96 1.833 2.476 2.499 - 3TET C52 97 1.722 2.555 2.545 - 3TET C53 98 1.652 2.641 2.458 - 3TET O6 99 1.549 2.724 2.495 - 3TET C54 100 1.534 2.743 2.635 - 3TET C55 101 1.692 2.635 2.322 - 3TET C56 102 1.795 2.557 2.278 - 3TET C57 103 1.903 2.385 2.594 - 3TET C58 104 1.927 2.431 2.724 - 3TET C59 105 1.987 2.346 2.820 - 3TET C60 106 2.008 2.213 2.788 - 3TET C61 107 1.981 2.162 2.655 - 3TET C62 108 1.928 2.250 2.560 - 3TET C63 109 2.010 2.020 2.628 - 3TET N3 110 2.117 2.018 2.527 - 3TET C64 111 1.883 1.945 2.585 - 3TET C65 112 2.116 2.444 2.380 - 3TET C66 113 2.236 2.394 2.325 - 3TET H39 114 2.127 2.282 2.026 - 3TET H40 115 1.917 2.348 2.123 - 3TET H41 116 1.691 2.550 2.649 - 3TET H42 117 1.453 2.815 2.651 - 3TET H43 118 1.627 2.789 2.667 - 3TET H44 119 1.526 2.653 2.695 - 3TET H45 120 1.649 2.690 2.239 - 3TET H46 121 1.820 2.580 2.174 - 3TET H47 122 1.903 2.535 2.743 - 3TET H48 123 2.017 2.380 2.918 - 3TET H49 124 2.049 2.148 2.864 - 3TET H50 125 1.921 2.211 2.458 - 3TET H51 126 2.048 1.970 2.718 - 3TET H52 127 2.088 2.031 2.431 - 3TET H53 128 1.845 1.979 2.489 - 3TET H54 129 1.802 1.946 2.659 - 3TET H55 130 1.906 1.839 2.577 - 3TET H56 131 2.124 2.488 2.479 - 3TET H57 132 2.321 2.409 2.391 - 4TET C67 133 2.244 1.960 2.540 - 4TET O7 134 2.283 1.918 2.644 - 4TET C68 135 2.335 1.935 2.420 - 4TET C69 136 2.300 1.954 2.283 - 4TET C70 137 2.383 1.910 2.172 - 4TET C71 138 2.505 1.850 2.199 - 4TET C72 139 2.590 1.783 2.101 - 4TET C73 140 2.734 1.794 2.097 - 4TET C74 141 2.803 1.712 2.001 - 4TET C75 142 2.736 1.634 1.911 - 4TET O8 143 2.809 1.570 1.812 - 4TET C76 144 2.756 1.476 1.716 - 4TET C77 145 2.595 1.638 1.908 - 4TET C78 146 2.526 1.705 2.006 - 4TET C79 147 2.811 1.893 2.172 - 4TET C80 148 2.940 1.847 2.216 - 4TET C81 149 3.024 1.936 2.284 - 4TET C82 150 2.992 2.065 2.311 - 4TET C83 151 2.865 2.112 2.281 - 4TET C84 152 2.771 2.026 2.210 - 4TET C85 153 2.824 2.256 2.314 - 4TET N4 154 2.694 2.258 2.370 - 4TET C86 155 2.821 2.338 2.183 - 4TET C87 156 2.534 1.833 2.336 - 4TET C88 157 2.459 1.871 2.444 - 4TET H58 158 2.202 1.998 2.266 - 4TET H59 159 2.345 1.919 2.070 - 4TET H60 160 2.910 1.726 1.994 - 4TET H61 161 2.711 1.528 1.630 - 4TET H62 162 2.686 1.410 1.768 - 4TET H63 163 2.835 1.417 1.670 - 4TET H64 164 2.540 1.580 1.835 - 4TET H65 165 2.420 1.690 2.015 - 4TET H66 166 2.971 1.743 2.207 - 4TET H67 167 3.120 1.896 2.315 - 4TET H68 168 3.071 2.131 2.348 - 4TET H69 169 2.673 2.064 2.182 - 4TET H70 170 2.898 2.292 2.387 - 4TET H71 171 2.621 2.301 2.314 - 4TET H72 172 2.917 2.323 2.134 - 4TET H73 173 2.799 2.444 2.196 - 4TET H74 174 2.743 2.301 2.115 - 4TET H75 175 2.622 1.774 2.361 - 4TET H76 176 2.486 1.847 2.547 - 5CAP C89 177 2.082 2.568 1.812 - 5CAP O9 178 1.942 2.556 1.832 - 5CAP H77 179 2.133 2.471 1.820 - 5CAP H78 180 2.135 2.630 1.885 - 5CAP H79 181 2.102 2.604 1.711 - 6CAP C90 182 2.570 2.407 2.736 - 6CAP C91 183 2.495 2.288 2.673 - 6CAP C92 184 2.348 2.319 2.678 - 6CAP C93 185 2.515 2.159 2.753 - 6CAP O10 186 2.531 2.271 2.533 - 6CAP C94 187 2.664 2.245 2.503 - 6CAP O11 188 2.752 2.223 2.584 - 6CAP H80 189 2.562 2.417 2.844 - 6CAP H81 190 2.532 2.498 2.688 - 6CAP H82 191 2.676 2.406 2.707 - 6CAP H83 192 2.334 2.403 2.610 - 6CAP H84 193 2.323 2.342 2.783 - 6CAP H85 194 2.295 2.228 2.646 - 6CAP H86 195 2.513 2.068 2.691 - 6CAP H87 196 2.607 2.167 2.812 - 6CAP H88 197 2.436 2.148 2.829 - 4.30751 4.30751 4.30751 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 213200.0 - 197 - 1TET C1 1 1.984 2.531 1.878 - 1TET O1 2 2.076 2.459 1.840 - 1TET C2 3 1.848 2.478 1.865 - 1TET C3 4 1.813 2.364 1.788 - 1TET C4 5 1.682 2.317 1.779 - 1TET C5 6 1.573 2.383 1.846 - 1TET C6 7 1.430 2.338 1.833 - 1TET C7 8 1.352 2.305 1.943 - 1TET C8 9 1.219 2.263 1.928 - 1TET C9 10 1.167 2.236 1.799 - 1TET O2 11 1.031 2.194 1.803 - 1TET C10 12 0.978 2.126 1.682 - 1TET C11 13 1.246 2.267 1.685 - 1TET C12 14 1.375 2.316 1.702 - 1TET C13 15 1.415 2.299 2.078 - 1TET C14 16 1.386 2.397 2.174 - 1TET C15 17 1.455 2.395 2.294 - 1TET C16 18 1.555 2.299 2.322 - 1TET C17 19 1.590 2.205 2.223 - 1TET C18 20 1.516 2.209 2.101 - 1TET C19 21 1.688 2.096 2.257 - 1TET N1 22 1.780 2.089 2.143 - 1TET C20 23 1.614 1.960 2.288 - 1TET C21 24 1.611 2.495 1.926 - 1TET C22 25 1.744 2.540 1.934 - 1TET H1 26 1.898 2.313 1.744 - 1TET H2 27 1.660 2.232 1.715 - 1TET H3 28 1.156 2.230 2.009 - 1TET H4 29 0.943 2.203 1.613 - 1TET H5 30 0.887 2.069 1.702 - 1TET H6 31 1.051 2.056 1.639 - 1TET H7 32 1.215 2.254 1.582 - 1TET H8 33 1.437 2.337 1.615 - 1TET H9 34 1.301 2.464 2.174 - 1TET H10 35 1.433 2.469 2.370 - 1TET H11 36 1.599 2.302 2.421 - 1TET H12 37 1.533 2.126 2.033 - 1TET H13 38 1.742 2.136 2.344 - 1TET H14 39 1.729 2.110 2.057 - 1TET H15 40 1.548 1.942 2.202 - 1TET H16 41 1.561 1.972 2.383 - 1TET H17 42 1.682 1.875 2.303 - 1TET H18 43 1.540 2.554 1.984 - 1TET H19 44 1.756 2.626 2.001 - 2TET C23 45 1.899 2.020 2.132 - 2TET O3 46 1.950 1.986 2.237 - 2TET C24 47 1.955 1.996 2.001 - 2TET C25 48 1.890 2.044 1.888 - 2TET C26 49 1.937 2.033 1.759 - 2TET C27 50 2.058 1.966 1.738 - 2TET C28 51 2.111 1.949 1.605 - 2TET C29 52 2.244 1.969 1.565 - 2TET C30 53 2.289 1.939 1.434 - 2TET C31 54 2.205 1.890 1.336 - 2TET O4 55 2.261 1.879 1.213 - 2TET C32 56 2.227 1.756 1.144 - 2TET C33 57 2.071 1.869 1.372 - 2TET C34 58 2.023 1.906 1.505 - 2TET C35 59 2.349 2.017 1.654 - 2TET C36 60 2.478 1.952 1.660 - 2TET C37 61 2.582 2.007 1.736 - 2TET C38 62 2.559 2.121 1.809 - 2TET C39 63 2.441 2.194 1.800 - 2TET C40 64 2.330 2.141 1.726 - 2TET C41 65 2.420 2.330 1.877 - 2TET N2 66 2.308 2.328 1.972 - 2TET C42 67 2.406 2.452 1.782 - 2TET C43 68 2.128 1.908 1.848 - 2TET C44 69 2.074 1.926 1.975 - 2TET H20 70 1.811 2.119 1.904 - 2TET H21 71 1.886 2.083 1.678 - 2TET H22 72 2.390 1.963 1.401 - 2TET H23 73 2.126 1.767 1.106 - 2TET H24 74 2.223 1.669 1.211 - 2TET H25 75 2.295 1.726 1.063 - 2TET H26 76 1.999 1.831 1.299 - 2TET H27 77 1.920 1.881 1.530 - 2TET H28 78 2.491 1.868 1.592 - 2TET H29 79 2.675 1.952 1.746 - 2TET H30 80 2.639 2.161 1.872 - 2TET H31 81 2.233 2.190 1.719 - 2TET H32 82 2.513 2.349 1.933 - 2TET H33 83 2.219 2.360 1.932 - 2TET H34 84 2.405 2.544 1.842 - 2TET H35 85 2.305 2.442 1.740 - 2TET H36 86 2.477 2.462 1.699 - 2TET H37 87 2.227 1.863 1.836 - 2TET H38 88 2.128 1.880 2.057 - 3TET C45 89 2.321 2.325 2.113 - 3TET O5 90 2.429 2.294 2.164 - 3TET C46 91 2.207 2.346 2.197 - 3TET C47 92 2.072 2.335 2.149 - 3TET C48 93 1.963 2.375 2.228 - 3TET C49 94 1.981 2.428 2.357 - 3TET C50 95 1.863 2.480 2.426 - 3TET C51 96 1.836 2.462 2.563 - 3TET C52 97 1.726 2.528 2.627 - 3TET C53 98 1.651 2.617 2.549 - 3TET O6 99 1.549 2.677 2.621 - 3TET C54 100 1.493 2.792 2.562 - 3TET C55 101 1.681 2.632 2.412 - 3TET C56 102 1.783 2.566 2.352 - 3TET C57 103 1.907 2.367 2.650 - 3TET C58 104 1.934 2.399 2.783 - 3TET C59 105 1.987 2.302 2.869 - 3TET C60 106 2.007 2.174 2.818 - 3TET C61 107 1.982 2.141 2.686 - 3TET C62 108 1.928 2.241 2.602 - 3TET C63 109 2.014 2.002 2.637 - 3TET N3 110 2.113 2.001 2.535 - 3TET C64 111 1.896 1.931 2.580 - 3TET C65 112 2.110 2.426 2.407 - 3TET C66 113 2.218 2.373 2.335 - 3TET H39 114 2.053 2.300 2.048 - 3TET H40 115 1.857 2.362 2.208 - 3TET H41 116 1.696 2.509 2.730 - 3TET H42 117 1.566 2.871 2.539 - 3TET H43 118 1.416 2.835 2.626 - 3TET H44 119 1.444 2.772 2.466 - 3TET H45 120 1.620 2.699 2.353 - 3TET H46 121 1.797 2.584 2.245 - 3TET H47 122 1.916 2.499 2.822 - 3TET H48 123 2.006 2.319 2.975 - 3TET H49 124 2.045 2.097 2.884 - 3TET H50 125 1.906 2.221 2.499 - 3TET H51 126 2.044 1.943 2.723 - 3TET H52 127 2.094 2.026 2.438 - 3TET H53 128 1.903 1.822 2.572 - 3TET H54 129 1.879 1.966 2.477 - 3TET H55 130 1.804 1.951 2.636 - 3TET H56 131 2.131 2.446 2.512 - 3TET H57 132 2.320 2.366 2.371 - 4TET C67 133 2.245 1.950 2.546 - 4TET O7 134 2.281 1.915 2.654 - 4TET C68 135 2.317 1.918 2.421 - 4TET C69 136 2.283 1.973 2.300 - 4TET C70 137 2.362 1.948 2.182 - 4TET C71 138 2.470 1.855 2.189 - 4TET C72 139 2.544 1.809 2.070 - 4TET C73 140 2.684 1.829 2.059 - 4TET C74 141 2.760 1.762 1.956 - 4TET C75 142 2.692 1.683 1.865 - 4TET O8 143 2.770 1.619 1.772 - 4TET C76 144 2.700 1.590 1.653 - 4TET C77 145 2.555 1.672 1.875 - 4TET C78 146 2.483 1.727 1.975 - 4TET C79 147 2.761 1.914 2.150 - 4TET C80 148 2.873 1.857 2.217 - 4TET C81 149 2.952 1.937 2.292 - 4TET C82 150 2.917 2.070 2.309 - 4TET C83 151 2.809 2.131 2.244 - 4TET C84 152 2.725 2.051 2.167 - 4TET C85 153 2.782 2.275 2.262 - 4TET N4 154 2.660 2.284 2.341 - 4TET C86 155 2.762 2.348 2.125 - 4TET C87 156 2.501 1.802 2.310 - 4TET C88 157 2.427 1.825 2.427 - 4TET H58 158 2.194 2.035 2.291 - 4TET H59 159 2.337 1.986 2.083 - 4TET H60 160 2.867 1.778 1.949 - 4TET H61 161 2.633 1.506 1.670 - 4TET H62 162 2.762 1.563 1.568 - 4TET H63 163 2.646 1.676 1.613 - 4TET H64 164 2.497 1.605 1.812 - 4TET H65 165 2.379 1.694 1.980 - 4TET H66 166 2.900 1.752 2.213 - 4TET H67 167 3.050 1.906 2.329 - 4TET H68 168 2.987 2.139 2.356 - 4TET H69 169 2.633 2.088 2.121 - 4TET H70 170 2.865 2.321 2.316 - 4TET H71 171 2.570 2.258 2.299 - 4TET H72 172 2.666 2.312 2.086 - 4TET H73 173 2.843 2.338 2.053 - 4TET H74 174 2.748 2.457 2.136 - 4TET H75 175 2.588 1.738 2.311 - 4TET H76 176 2.449 1.778 2.522 - 5CAP C89 177 2.131 2.708 1.923 - 5CAP O9 178 1.997 2.658 1.922 - 5CAP H77 179 2.206 2.631 1.947 - 5CAP H78 180 2.135 2.787 1.999 - 5CAP H79 181 2.154 2.752 1.826 - 6CAP C90 182 2.594 2.363 2.773 - 6CAP C91 183 2.536 2.258 2.677 - 6CAP C92 184 2.382 2.256 2.696 - 6CAP C93 185 2.594 2.123 2.709 - 6CAP O10 186 2.548 2.294 2.536 - 6CAP C94 187 2.670 2.280 2.479 - 6CAP O11 188 2.782 2.283 2.531 - 6CAP H80 189 2.699 2.386 2.761 - 6CAP H81 190 2.578 2.332 2.877 - 6CAP H82 191 2.539 2.456 2.754 - 6CAP H83 192 2.339 2.204 2.609 - 6CAP H84 193 2.348 2.359 2.703 - 6CAP H85 194 2.344 2.200 2.782 - 6CAP H86 195 2.543 2.088 2.800 - 6CAP H87 196 2.571 2.052 2.629 - 6CAP H88 197 2.701 2.124 2.737 - 4.31744 4.31744 4.31744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 213600.0 - 197 - 1TET C1 1 1.977 2.483 1.794 - 1TET O1 2 2.060 2.404 1.750 - 1TET C2 3 1.838 2.447 1.791 - 1TET C3 4 1.780 2.366 1.700 - 1TET C4 5 1.644 2.325 1.703 - 1TET C5 6 1.557 2.375 1.800 - 1TET C6 7 1.417 2.326 1.803 - 1TET C7 8 1.350 2.308 1.925 - 1TET C8 9 1.215 2.277 1.920 - 1TET C9 10 1.145 2.257 1.799 - 1TET O2 11 1.011 2.217 1.792 - 1TET C10 12 0.963 2.145 1.908 - 1TET C11 13 1.212 2.272 1.679 - 1TET C12 14 1.345 2.317 1.686 - 1TET C13 15 1.414 2.310 2.055 - 1TET C14 16 1.363 2.391 2.155 - 1TET C15 17 1.416 2.381 2.286 - 1TET C16 18 1.528 2.298 2.303 - 1TET C17 19 1.580 2.216 2.206 - 1TET C18 20 1.520 2.227 2.077 - 1TET C19 21 1.698 2.123 2.236 - 1TET N1 22 1.790 2.118 2.122 - 1TET C20 23 1.643 1.981 2.261 - 1TET C21 24 1.611 2.476 1.886 - 1TET C22 25 1.749 2.505 1.881 - 1TET H1 26 1.840 2.329 1.618 - 1TET H2 27 1.611 2.251 1.632 - 1TET H3 28 1.168 2.258 2.015 - 1TET H4 29 0.939 2.203 1.998 - 1TET H5 30 1.036 2.068 1.932 - 1TET H6 31 0.872 2.090 1.884 - 1TET H7 32 1.169 2.253 1.581 - 1TET H8 33 1.390 2.341 1.590 - 1TET H9 34 1.283 2.459 2.128 - 1TET H10 35 1.374 2.442 2.365 - 1TET H11 36 1.574 2.298 2.402 - 1TET H12 37 1.554 2.161 1.998 - 1TET H13 38 1.759 2.159 2.319 - 1TET H14 39 1.767 2.173 2.040 - 1TET H15 40 1.582 1.951 2.176 - 1TET H16 41 1.586 1.976 2.354 - 1TET H17 42 1.717 1.900 2.273 - 1TET H18 43 1.546 2.532 1.952 - 1TET H19 44 1.789 2.578 1.951 - 2TET C23 45 1.905 2.044 2.118 - 2TET O3 46 1.952 1.994 2.220 - 2TET C24 47 1.982 2.037 1.988 - 2TET C25 48 1.920 2.092 1.875 - 2TET C26 49 1.976 2.080 1.744 - 2TET C27 50 2.087 2.000 1.726 - 2TET C28 51 2.136 1.967 1.595 - 2TET C29 52 2.268 1.986 1.551 - 2TET C30 53 2.293 1.964 1.418 - 2TET C31 54 2.196 1.911 1.329 - 2TET O4 55 2.243 1.878 1.203 - 2TET C32 56 2.150 1.847 1.102 - 2TET C33 57 2.065 1.901 1.373 - 2TET C34 58 2.035 1.919 1.510 - 2TET C35 59 2.385 2.028 1.637 - 2TET C36 60 2.503 1.950 1.639 - 2TET C37 61 2.600 1.980 1.732 - 2TET C38 62 2.589 2.087 1.820 - 2TET C39 63 2.478 2.172 1.810 - 2TET C40 64 2.375 2.139 1.722 - 2TET C41 65 2.470 2.290 1.904 - 2TET N2 66 2.352 2.283 1.985 - 2TET C42 67 2.474 2.413 1.820 - 2TET C43 68 2.145 1.939 1.841 - 2TET C44 69 2.100 1.963 1.973 - 2TET H20 70 1.822 2.139 1.871 - 2TET H21 71 1.933 2.126 1.654 - 2TET H22 72 2.397 1.971 1.388 - 2TET H23 73 2.081 1.930 1.084 - 2TET H24 74 2.087 1.762 1.132 - 2TET H25 75 2.199 1.818 1.009 - 2TET H26 76 1.986 1.862 1.309 - 2TET H27 77 1.941 1.882 1.551 - 2TET H28 78 2.520 1.870 1.567 - 2TET H29 79 2.691 1.921 1.729 - 2TET H30 80 2.673 2.106 1.887 - 2TET H31 81 2.277 2.185 1.726 - 2TET H32 82 2.558 2.285 1.970 - 2TET H33 83 2.264 2.259 1.941 - 2TET H34 84 2.476 2.502 1.882 - 2TET H35 85 2.387 2.415 1.754 - 2TET H36 86 2.558 2.419 1.751 - 2TET H37 87 2.229 1.871 1.827 - 2TET H38 88 2.136 1.909 2.060 - 3TET C45 89 2.357 2.322 2.116 - 3TET O5 90 2.467 2.319 2.173 - 3TET C46 91 2.234 2.358 2.186 - 3TET C47 92 2.111 2.369 2.120 - 3TET C48 93 1.997 2.404 2.186 - 3TET C49 94 1.993 2.434 2.323 - 3TET C50 95 1.866 2.478 2.389 - 3TET C51 96 1.830 2.455 2.530 - 3TET C52 97 1.718 2.513 2.588 - 3TET C53 98 1.626 2.586 2.512 - 3TET O6 99 1.508 2.642 2.550 - 3TET C54 100 1.462 2.620 2.689 - 3TET C55 101 1.660 2.607 2.376 - 3TET C56 102 1.776 2.557 2.316 - 3TET C57 103 1.907 2.374 2.619 - 3TET C58 104 1.941 2.417 2.747 - 3TET C59 105 2.019 2.328 2.827 - 3TET C60 106 2.047 2.197 2.792 - 3TET C61 107 2.000 2.155 2.670 - 3TET C62 108 1.937 2.242 2.583 - 3TET C63 109 2.013 2.004 2.640 - 3TET N3 110 2.109 1.992 2.536 - 3TET C64 111 1.883 1.941 2.590 - 3TET C65 112 2.115 2.430 2.391 - 3TET C66 113 2.234 2.388 2.327 - 3TET H39 114 2.095 2.350 2.014 - 3TET H40 115 1.903 2.404 2.131 - 3TET H41 116 1.689 2.487 2.689 - 3TET H42 117 1.541 2.651 2.757 - 3TET H43 118 1.428 2.517 2.701 - 3TET H44 119 1.375 2.684 2.704 - 3TET H45 120 1.589 2.666 2.319 - 3TET H46 121 1.786 2.582 2.210 - 3TET H47 122 1.922 2.513 2.794 - 3TET H48 123 2.058 2.359 2.923 - 3TET H49 124 2.101 2.135 2.862 - 3TET H50 125 1.892 2.200 2.494 - 3TET H51 126 2.042 1.955 2.734 - 3TET H52 127 2.077 2.011 2.440 - 3TET H53 128 1.840 1.978 2.497 - 3TET H54 129 1.806 1.953 2.666 - 3TET H55 130 1.891 1.833 2.576 - 3TET H56 131 2.121 2.451 2.497 - 3TET H57 132 2.324 2.390 2.388 - 4TET C67 133 2.238 1.973 2.561 - 4TET O7 134 2.285 1.949 2.673 - 4TET C68 135 2.323 1.955 2.437 - 4TET C69 136 2.291 2.003 2.308 - 4TET C70 137 2.359 1.960 2.190 - 4TET C71 138 2.460 1.855 2.197 - 4TET C72 139 2.524 1.796 2.083 - 4TET C73 140 2.665 1.788 2.063 - 4TET C74 141 2.710 1.715 1.952 - 4TET C75 142 2.616 1.654 1.861 - 4TET O8 143 2.639 1.589 1.742 - 4TET C76 144 2.778 1.582 1.714 - 4TET C77 145 2.480 1.677 1.881 - 4TET C78 146 2.435 1.742 1.997 - 4TET C79 147 2.754 1.854 2.155 - 4TET C80 148 2.869 1.786 2.204 - 4TET C81 149 2.966 1.856 2.278 - 4TET C82 150 2.939 1.988 2.314 - 4TET C83 151 2.823 2.058 2.267 - 4TET C84 152 2.732 1.990 2.186 - 4TET C85 153 2.789 2.199 2.307 - 4TET N4 154 2.660 2.215 2.372 - 4TET C86 155 2.795 2.289 2.184 - 4TET C87 156 2.497 1.816 2.328 - 4TET C88 157 2.434 1.868 2.440 - 4TET H58 158 2.211 2.075 2.297 - 4TET H59 159 2.334 2.006 2.095 - 4TET H60 160 2.817 1.711 1.941 - 4TET H61 161 2.830 1.678 1.722 - 4TET H62 162 2.783 1.551 1.609 - 4TET H63 163 2.826 1.504 1.772 - 4TET H64 164 2.409 1.635 1.812 - 4TET H65 165 2.331 1.748 2.028 - 4TET H66 166 2.883 1.679 2.185 - 4TET H67 167 3.054 1.802 2.310 - 4TET H68 168 3.001 2.039 2.387 - 4TET H69 169 2.646 2.044 2.148 - 4TET H70 170 2.866 2.236 2.376 - 4TET H71 171 2.581 2.229 2.308 - 4TET H72 172 2.721 2.248 2.114 - 4TET H73 173 2.895 2.283 2.141 - 4TET H74 174 2.764 2.389 2.210 - 4TET H75 175 2.573 1.744 2.355 - 4TET H76 176 2.472 1.826 2.532 - 5CAP C89 177 2.145 2.640 1.871 - 5CAP O9 178 2.009 2.609 1.851 - 5CAP H77 179 2.209 2.606 1.789 - 5CAP H78 180 2.172 2.582 1.961 - 5CAP H79 181 2.162 2.746 1.884 - 6CAP C90 182 2.579 2.458 2.703 - 6CAP C91 183 2.492 2.338 2.672 - 6CAP C92 184 2.350 2.389 2.661 - 6CAP C93 185 2.510 2.237 2.791 - 6CAP O10 186 2.521 2.278 2.542 - 6CAP C94 187 2.647 2.249 2.505 - 6CAP O11 188 2.750 2.257 2.572 - 6CAP H80 189 2.587 2.517 2.611 - 6CAP H81 190 2.676 2.431 2.748 - 6CAP H82 191 2.530 2.525 2.774 - 6CAP H83 192 2.284 2.306 2.629 - 6CAP H84 193 2.332 2.472 2.591 - 6CAP H85 194 2.316 2.434 2.755 - 6CAP H86 195 2.430 2.162 2.780 - 6CAP H87 196 2.608 2.192 2.774 - 6CAP H88 197 2.492 2.276 2.892 - 4.32188 4.32188 4.32188 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214000.0 - 197 - 1TET C1 1 1.964 2.514 1.881 - 1TET O1 2 2.054 2.455 1.819 - 1TET C2 3 1.823 2.481 1.853 - 1TET C3 4 1.792 2.384 1.756 - 1TET C4 5 1.660 2.343 1.741 - 1TET C5 6 1.558 2.395 1.822 - 1TET C6 7 1.421 2.354 1.809 - 1TET C7 8 1.355 2.309 1.921 - 1TET C8 9 1.215 2.284 1.904 - 1TET C9 10 1.151 2.291 1.776 - 1TET O2 11 1.025 2.243 1.755 - 1TET C10 12 0.928 2.287 1.849 - 1TET C11 13 1.230 2.325 1.665 - 1TET C12 14 1.362 2.365 1.682 - 1TET C13 15 1.405 2.294 2.056 - 1TET C14 16 1.361 2.370 2.165 - 1TET C15 17 1.414 2.359 2.292 - 1TET C16 18 1.515 2.263 2.314 - 1TET C17 19 1.561 2.178 2.208 - 1TET C18 20 1.507 2.198 2.078 - 1TET C19 21 1.675 2.082 2.237 - 1TET N1 22 1.760 2.088 2.121 - 1TET C20 23 1.622 1.944 2.259 - 1TET C21 24 1.587 2.497 1.916 - 1TET C22 25 1.718 2.543 1.927 - 1TET H1 26 1.866 2.347 1.687 - 1TET H2 27 1.647 2.266 1.667 - 1TET H3 28 1.167 2.253 1.996 - 1TET H4 29 0.827 2.257 1.819 - 1TET H5 30 0.936 2.395 1.863 - 1TET H6 31 0.940 2.243 1.949 - 1TET H7 32 1.177 2.326 1.570 - 1TET H8 33 1.416 2.404 1.596 - 1TET H9 34 1.284 2.447 2.155 - 1TET H10 35 1.382 2.426 2.371 - 1TET H11 36 1.562 2.255 2.411 - 1TET H12 37 1.551 2.138 2.000 - 1TET H13 38 1.731 2.121 2.324 - 1TET H14 39 1.714 2.106 2.033 - 1TET H15 40 1.692 1.867 2.291 - 1TET H16 41 1.580 1.906 2.166 - 1TET H17 42 1.540 1.944 2.331 - 1TET H18 43 1.506 2.530 1.979 - 1TET H19 44 1.735 2.625 1.997 - 2TET C23 45 1.890 2.040 2.118 - 2TET O3 46 1.942 2.014 2.227 - 2TET C24 47 1.962 2.026 1.989 - 2TET C25 48 1.910 2.093 1.877 - 2TET C26 49 1.965 2.069 1.753 - 2TET C27 50 2.070 1.978 1.736 - 2TET C28 51 2.114 1.947 1.597 - 2TET C29 52 2.251 1.953 1.563 - 2TET C30 53 2.289 1.924 1.429 - 2TET C31 54 2.194 1.879 1.339 - 2TET O4 55 2.246 1.846 1.218 - 2TET C32 56 2.155 1.805 1.119 - 2TET C33 57 2.059 1.884 1.377 - 2TET C34 58 2.019 1.916 1.505 - 2TET C35 59 2.360 1.999 1.650 - 2TET C36 60 2.480 1.928 1.653 - 2TET C37 61 2.591 1.967 1.736 - 2TET C38 62 2.583 2.080 1.810 - 2TET C39 63 2.463 2.158 1.802 - 2TET C40 64 2.352 2.116 1.725 - 2TET C41 65 2.458 2.295 1.870 - 2TET N2 66 2.340 2.303 1.955 - 2TET C42 67 2.458 2.410 1.769 - 2TET C43 68 2.129 1.920 1.849 - 2TET C44 69 2.077 1.945 1.973 - 2TET H20 70 1.820 2.154 1.882 - 2TET H21 71 1.923 2.104 1.659 - 2TET H22 72 2.393 1.936 1.401 - 2TET H23 73 2.106 1.708 1.134 - 2TET H24 74 2.220 1.812 1.032 - 2TET H25 75 2.078 1.880 1.103 - 2TET H26 76 1.985 1.873 1.298 - 2TET H27 77 1.916 1.914 1.535 - 2TET H28 78 2.494 1.839 1.593 - 2TET H29 79 2.679 1.903 1.739 - 2TET H30 80 2.664 2.113 1.874 - 2TET H31 81 2.264 2.180 1.730 - 2TET H32 82 2.549 2.311 1.928 - 2TET H33 83 2.251 2.330 1.914 - 2TET H34 84 2.430 2.498 1.827 - 2TET H35 85 2.386 2.397 1.688 - 2TET H36 86 2.560 2.415 1.732 - 2TET H37 87 2.217 1.857 1.835 - 2TET H38 88 2.116 1.902 2.064 - 3TET C45 89 2.344 2.310 2.096 - 3TET O5 90 2.452 2.298 2.154 - 3TET C46 91 2.218 2.321 2.169 - 3TET C47 92 2.097 2.305 2.110 - 3TET C48 93 1.980 2.344 2.179 - 3TET C49 94 1.985 2.390 2.311 - 3TET C50 95 1.862 2.449 2.382 - 3TET C51 96 1.830 2.437 2.524 - 3TET C52 97 1.716 2.498 2.580 - 3TET C53 98 1.628 2.582 2.507 - 3TET O6 99 1.513 2.641 2.552 - 3TET C54 100 1.510 2.663 2.690 - 3TET C55 101 1.662 2.590 2.369 - 3TET C56 102 1.775 2.529 2.306 - 3TET C57 103 1.909 2.348 2.611 - 3TET C58 104 1.945 2.383 2.743 - 3TET C59 105 2.012 2.295 2.825 - 3TET C60 106 2.042 2.165 2.781 - 3TET C61 107 2.000 2.125 2.654 - 3TET C62 108 1.938 2.218 2.570 - 3TET C63 109 2.020 1.980 2.614 - 3TET N3 110 2.118 1.977 2.512 - 3TET C64 111 1.896 1.908 2.563 - 3TET C65 112 2.109 2.399 2.371 - 3TET C66 113 2.225 2.363 2.302 - 3TET H39 114 2.084 2.274 2.007 - 3TET H40 115 1.881 2.347 2.132 - 3TET H41 116 1.699 2.490 2.687 - 3TET H42 117 1.431 2.735 2.716 - 3TET H43 118 1.603 2.711 2.721 - 3TET H44 119 1.505 2.570 2.748 - 3TET H45 120 1.595 2.649 2.306 - 3TET H46 121 1.779 2.547 2.199 - 3TET H47 122 1.921 2.484 2.775 - 3TET H48 123 2.030 2.335 2.924 - 3TET H49 124 2.087 2.094 2.849 - 3TET H50 125 1.915 2.186 2.469 - 3TET H51 126 2.049 1.918 2.700 - 3TET H52 127 2.091 1.987 2.415 - 3TET H53 128 1.915 1.800 2.558 - 3TET H54 129 1.867 1.940 2.462 - 3TET H55 130 1.813 1.929 2.631 - 3TET H56 131 2.130 2.432 2.472 - 3TET H57 132 2.321 2.365 2.353 - 4TET C67 133 2.252 1.968 2.536 - 4TET O7 134 2.291 1.950 2.651 - 4TET C68 135 2.347 1.934 2.427 - 4TET C69 136 2.303 1.954 2.298 - 4TET C70 137 2.384 1.913 2.185 - 4TET C71 138 2.508 1.851 2.210 - 4TET C72 139 2.582 1.794 2.093 - 4TET C73 140 2.722 1.814 2.080 - 4TET C74 141 2.790 1.740 1.977 - 4TET C75 142 2.723 1.657 1.887 - 4TET O8 143 2.792 1.595 1.792 - 4TET C76 144 2.740 1.556 1.671 - 4TET C77 145 2.580 1.660 1.890 - 4TET C78 146 2.508 1.720 1.994 - 4TET C79 147 2.799 1.897 2.171 - 4TET C80 148 2.922 1.854 2.224 - 4TET C81 149 2.993 1.934 2.311 - 4TET C82 150 2.944 2.059 2.344 - 4TET C83 151 2.828 2.111 2.281 - 4TET C84 152 2.761 2.031 2.198 - 4TET C85 153 2.794 2.257 2.295 - 4TET N4 154 2.664 2.273 2.356 - 4TET C86 155 2.792 2.323 2.163 - 4TET C87 156 2.553 1.839 2.341 - 4TET C88 157 2.477 1.878 2.451 - 4TET H58 158 2.212 2.010 2.281 - 4TET H59 159 2.359 1.923 2.080 - 4TET H60 160 2.898 1.749 1.968 - 4TET H61 161 2.694 1.642 1.619 - 4TET H62 162 2.656 1.490 1.691 - 4TET H63 163 2.817 1.504 1.613 - 4TET H64 164 2.526 1.608 1.812 - 4TET H65 165 2.400 1.711 1.994 - 4TET H66 166 2.961 1.754 2.205 - 4TET H67 167 3.084 1.898 2.360 - 4TET H68 168 3.002 2.117 2.416 - 4TET H69 169 2.671 2.071 2.150 - 4TET H70 170 2.869 2.310 2.354 - 4TET H71 171 2.577 2.246 2.310 - 4TET H72 172 2.887 2.310 2.110 - 4TET H73 173 2.768 2.429 2.170 - 4TET H74 174 2.711 2.280 2.104 - 4TET H75 175 2.649 1.795 2.365 - 4TET H76 176 2.519 1.877 2.551 - 5CAP C89 177 2.128 2.646 1.994 - 5CAP O9 178 1.989 2.616 1.971 - 5CAP H77 179 2.163 2.701 1.906 - 5CAP H78 180 2.191 2.555 2.004 - 5CAP H79 181 2.142 2.709 2.082 - 6CAP C90 182 2.516 2.472 2.726 - 6CAP C91 183 2.469 2.343 2.664 - 6CAP C92 184 2.318 2.342 2.655 - 6CAP C93 185 2.514 2.224 2.750 - 6CAP O10 186 2.506 2.320 2.523 - 6CAP C94 187 2.637 2.305 2.491 - 6CAP O11 188 2.735 2.336 2.565 - 6CAP H80 189 2.476 2.489 2.826 - 6CAP H81 190 2.489 2.559 2.666 - 6CAP H82 191 2.625 2.464 2.734 - 6CAP H83 192 2.280 2.269 2.584 - 6CAP H84 193 2.271 2.435 2.622 - 6CAP H85 194 2.278 2.321 2.755 - 6CAP H86 195 2.467 2.234 2.849 - 6CAP H87 196 2.472 2.136 2.701 - 6CAP H88 197 2.621 2.204 2.755 - 4.32804 4.32804 4.32804 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 221400.0 - 197 - 1TET C1 1 1.988 2.536 1.910 - 1TET O1 2 2.069 2.450 1.871 - 1TET C2 3 1.846 2.495 1.893 - 1TET C3 4 1.808 2.392 1.806 - 1TET C4 5 1.675 2.362 1.783 - 1TET C5 6 1.577 2.417 1.864 - 1TET C6 7 1.432 2.361 1.846 - 1TET C7 8 1.355 2.326 1.957 - 1TET C8 9 1.214 2.292 1.939 - 1TET C9 10 1.158 2.284 1.809 - 1TET O2 11 1.023 2.254 1.795 - 1TET C10 12 0.996 2.161 1.692 - 1TET C11 13 1.238 2.329 1.701 - 1TET C12 14 1.372 2.370 1.718 - 1TET C13 15 1.421 2.319 2.088 - 1TET C14 16 1.378 2.388 2.205 - 1TET C15 17 1.443 2.372 2.326 - 1TET C16 18 1.550 2.282 2.334 - 1TET C17 19 1.590 2.199 2.225 - 1TET C18 20 1.530 2.227 2.102 - 1TET C19 21 1.700 2.092 2.252 - 1TET N1 22 1.770 2.064 2.130 - 1TET C20 23 1.630 1.967 2.311 - 1TET C21 24 1.613 2.515 1.957 - 1TET C22 25 1.750 2.559 1.973 - 1TET H1 26 1.883 2.348 1.741 - 1TET H2 27 1.658 2.296 1.699 - 1TET H3 28 1.153 2.257 2.022 - 1TET H4 29 1.061 2.074 1.684 - 1TET H5 30 0.998 2.207 1.592 - 1TET H6 31 0.894 2.125 1.709 - 1TET H7 32 1.187 2.346 1.606 - 1TET H8 33 1.430 2.412 1.636 - 1TET H9 34 1.295 2.459 2.199 - 1TET H10 35 1.409 2.436 2.406 - 1TET H11 36 1.591 2.271 2.434 - 1TET H12 37 1.551 2.163 2.018 - 1TET H13 38 1.769 2.135 2.324 - 1TET H14 39 1.725 2.093 2.044 - 1TET H15 40 1.542 1.931 2.255 - 1TET H16 41 1.603 1.992 2.414 - 1TET H17 42 1.700 1.883 2.315 - 1TET H18 43 1.537 2.566 2.015 - 1TET H19 44 1.772 2.633 2.049 - 2TET C23 45 1.894 2.008 2.124 - 2TET O3 46 1.956 1.969 2.226 - 2TET C24 47 1.951 1.990 1.990 - 2TET C25 48 1.906 2.071 1.881 - 2TET C26 49 1.956 2.056 1.754 - 2TET C27 50 2.053 1.954 1.732 - 2TET C28 51 2.101 1.942 1.590 - 2TET C29 52 2.233 1.958 1.549 - 2TET C30 53 2.266 1.944 1.414 - 2TET C31 54 2.167 1.921 1.317 - 2TET O4 55 2.225 1.905 1.193 - 2TET C32 56 2.150 1.824 1.095 - 2TET C33 57 2.034 1.903 1.357 - 2TET C34 58 2.000 1.919 1.492 - 2TET C35 59 2.345 1.984 1.640 - 2TET C36 60 2.464 1.920 1.637 - 2TET C37 61 2.576 1.964 1.708 - 2TET C38 62 2.560 2.062 1.804 - 2TET C39 63 2.438 2.132 1.817 - 2TET C40 64 2.331 2.092 1.733 - 2TET C41 65 2.425 2.253 1.898 - 2TET N2 66 2.310 2.262 1.986 - 2TET C42 67 2.429 2.372 1.809 - 2TET C43 68 2.096 1.872 1.838 - 2TET C44 69 2.045 1.895 1.963 - 2TET H20 70 1.833 2.150 1.892 - 2TET H21 71 1.919 2.123 1.678 - 2TET H22 72 2.369 1.940 1.379 - 2TET H23 73 2.077 1.884 1.040 - 2TET H24 74 2.088 1.751 1.148 - 2TET H25 75 2.218 1.779 1.023 - 2TET H26 76 1.958 1.872 1.286 - 2TET H27 77 1.897 1.908 1.526 - 2TET H28 78 2.481 1.829 1.581 - 2TET H29 79 2.670 1.909 1.703 - 2TET H30 80 2.644 2.092 1.866 - 2TET H31 81 2.236 2.145 1.741 - 2TET H32 82 2.519 2.263 1.955 - 2TET H33 83 2.223 2.298 1.947 - 2TET H34 84 2.526 2.383 1.760 - 2TET H35 85 2.413 2.463 1.868 - 2TET H36 86 2.347 2.374 1.737 - 2TET H37 87 2.162 1.788 1.819 - 2TET H38 88 2.073 1.827 2.042 - 3TET C45 89 2.319 2.270 2.125 - 3TET O5 90 2.430 2.269 2.172 - 3TET C46 91 2.201 2.309 2.203 - 3TET C47 92 2.069 2.307 2.148 - 3TET C48 93 1.952 2.352 2.218 - 3TET C49 94 1.967 2.402 2.352 - 3TET C50 95 1.858 2.471 2.428 - 3TET C51 96 1.831 2.440 2.562 - 3TET C52 97 1.735 2.522 2.625 - 3TET C53 98 1.652 2.612 2.557 - 3TET O6 99 1.547 2.671 2.623 - 3TET C54 100 1.454 2.750 2.544 - 3TET C55 101 1.677 2.633 2.423 - 3TET C56 102 1.785 2.565 2.354 - 3TET C57 103 1.900 2.336 2.643 - 3TET C58 104 1.961 2.374 2.764 - 3TET C59 105 2.032 2.278 2.839 - 3TET C60 106 2.040 2.142 2.792 - 3TET C61 107 1.986 2.109 2.670 - 3TET C62 108 1.908 2.204 2.600 - 3TET C63 109 2.008 1.973 2.607 - 3TET N3 110 2.102 1.984 2.505 - 3TET C64 111 1.878 1.909 2.564 - 3TET C65 112 2.102 2.413 2.399 - 3TET C66 113 2.215 2.366 2.326 - 3TET H39 114 2.060 2.274 2.045 - 3TET H40 115 1.848 2.353 2.188 - 3TET H41 116 1.731 2.519 2.733 - 3TET H42 117 1.504 2.837 2.503 - 3TET H43 118 1.370 2.784 2.605 - 3TET H44 119 1.421 2.695 2.456 - 3TET H45 120 1.628 2.710 2.365 - 3TET H46 121 1.818 2.583 2.252 - 3TET H47 122 1.951 2.478 2.791 - 3TET H48 123 2.081 2.303 2.933 - 3TET H49 124 2.101 2.068 2.844 - 3TET H50 125 1.869 2.186 2.501 - 3TET H51 126 2.048 1.918 2.692 - 3TET H52 127 2.060 1.985 2.412 - 3TET H53 128 1.843 1.965 2.477 - 3TET H54 129 1.809 1.931 2.647 - 3TET H55 130 1.885 1.804 2.533 - 3TET H56 131 2.117 2.457 2.497 - 3TET H57 132 2.310 2.378 2.376 - 4TET C67 133 2.236 1.954 2.514 - 4TET O7 134 2.289 1.946 2.625 - 4TET C68 135 2.319 1.924 2.397 - 4TET C69 136 2.280 1.961 2.267 - 4TET C70 137 2.360 1.935 2.159 - 4TET C71 138 2.479 1.869 2.169 - 4TET C72 139 2.556 1.820 2.051 - 4TET C73 140 2.696 1.831 2.035 - 4TET C74 141 2.760 1.758 1.932 - 4TET C75 142 2.687 1.673 1.849 - 4TET O8 143 2.741 1.595 1.743 - 4TET C76 144 2.884 1.588 1.725 - 4TET C77 145 2.551 1.659 1.866 - 4TET C78 146 2.487 1.729 1.966 - 4TET C79 147 2.782 1.905 2.130 - 4TET C80 148 2.910 1.865 2.170 - 4TET C81 149 2.989 1.945 2.254 - 4TET C82 150 2.942 2.068 2.293 - 4TET C83 151 2.821 2.119 2.250 - 4TET C84 152 2.739 2.038 2.165 - 4TET C85 153 2.786 2.260 2.288 - 4TET N4 154 2.653 2.269 2.352 - 4TET C86 155 2.784 2.350 2.164 - 4TET C87 156 2.526 1.826 2.290 - 4TET C88 157 2.449 1.860 2.407 - 4TET H58 158 2.185 2.011 2.252 - 4TET H59 159 2.320 1.968 2.063 - 4TET H60 160 2.867 1.768 1.922 - 4TET H61 161 2.925 1.688 1.739 - 4TET H62 162 2.913 1.570 1.621 - 4TET H63 163 2.924 1.511 1.792 - 4TET H64 164 2.502 1.592 1.795 - 4TET H65 165 2.379 1.727 1.971 - 4TET H66 166 2.955 1.768 2.147 - 4TET H67 167 3.083 1.913 2.300 - 4TET H68 168 3.004 2.123 2.364 - 4TET H69 169 2.653 2.086 2.120 - 4TET H70 170 2.863 2.297 2.356 - 4TET H71 171 2.569 2.251 2.297 - 4TET H72 172 2.739 2.447 2.185 - 4TET H73 173 2.739 2.309 2.073 - 4TET H74 174 2.887 2.375 2.138 - 4TET H75 175 2.622 1.774 2.302 - 4TET H76 176 2.486 1.820 2.501 - 5CAP C89 177 2.157 2.669 1.996 - 5CAP O9 178 2.020 2.649 1.979 - 5CAP H77 179 2.165 2.756 2.060 - 5CAP H78 180 2.216 2.676 1.904 - 5CAP H79 181 2.196 2.584 2.053 - 6CAP C90 182 2.531 2.447 2.729 - 6CAP C91 183 2.478 2.320 2.668 - 6CAP C92 184 2.325 2.310 2.673 - 6CAP C93 185 2.528 2.196 2.748 - 6CAP O10 186 2.508 2.319 2.528 - 6CAP C94 187 2.635 2.286 2.488 - 6CAP O11 188 2.733 2.288 2.559 - 6CAP H80 189 2.488 2.465 2.828 - 6CAP H81 190 2.494 2.534 2.673 - 6CAP H82 191 2.640 2.452 2.740 - 6CAP H83 192 2.282 2.285 2.770 - 6CAP H84 193 2.276 2.246 2.598 - 6CAP H85 194 2.285 2.407 2.642 - 6CAP H86 195 2.634 2.202 2.778 - 6CAP H87 196 2.476 2.171 2.841 - 6CAP H88 197 2.525 2.111 2.679 - 4.32977 4.32977 4.32977 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222200.0 - 197 - 1TET C1 1 1.975 2.548 1.917 - 1TET O1 2 2.068 2.498 1.853 - 1TET C2 3 1.834 2.497 1.891 - 1TET C3 4 1.805 2.390 1.797 - 1TET C4 5 1.676 2.341 1.792 - 1TET C5 6 1.575 2.387 1.875 - 1TET C6 7 1.437 2.346 1.864 - 1TET C7 8 1.362 2.302 1.968 - 1TET C8 9 1.230 2.266 1.954 - 1TET C9 10 1.165 2.272 1.827 - 1TET O2 11 1.030 2.250 1.830 - 1TET C10 12 0.963 2.253 1.701 - 1TET C11 13 1.244 2.324 1.723 - 1TET C12 14 1.380 2.354 1.737 - 1TET C13 15 1.418 2.283 2.104 - 1TET C14 16 1.373 2.363 2.210 - 1TET C15 17 1.437 2.346 2.334 - 1TET C16 18 1.530 2.253 2.360 - 1TET C17 19 1.577 2.167 2.252 - 1TET C18 20 1.514 2.185 2.123 - 1TET C19 21 1.683 2.064 2.270 - 1TET N1 22 1.762 2.045 2.151 - 1TET C20 23 1.613 1.929 2.292 - 1TET C21 24 1.599 2.497 1.960 - 1TET C22 25 1.726 2.552 1.963 - 1TET H1 26 1.881 2.349 1.731 - 1TET H2 27 1.653 2.266 1.716 - 1TET H3 28 1.169 2.234 2.039 - 1TET H4 29 0.863 2.211 1.712 - 1TET H5 30 1.009 2.197 1.619 - 1TET H6 31 0.951 2.357 1.668 - 1TET H7 32 1.195 2.336 1.626 - 1TET H8 33 1.438 2.382 1.650 - 1TET H9 34 1.291 2.433 2.195 - 1TET H10 35 1.420 2.426 2.407 - 1TET H11 36 1.579 2.257 2.457 - 1TET H12 37 1.551 2.132 2.036 - 1TET H13 38 1.746 2.084 2.357 - 1TET H14 39 1.716 2.067 2.063 - 1TET H15 40 1.539 1.907 2.215 - 1TET H16 41 1.550 1.927 2.380 - 1TET H17 42 1.692 1.852 2.296 - 1TET H18 43 1.516 2.538 2.017 - 1TET H19 44 1.734 2.638 2.029 - 2TET C23 45 1.891 1.992 2.143 - 2TET O3 46 1.963 1.961 2.240 - 2TET C24 47 1.947 1.978 2.003 - 2TET C25 48 1.876 2.024 1.886 - 2TET C26 49 1.929 2.008 1.760 - 2TET C27 50 2.053 1.947 1.733 - 2TET C28 51 2.099 1.944 1.590 - 2TET C29 52 2.232 1.964 1.558 - 2TET C30 53 2.269 1.958 1.422 - 2TET C31 54 2.189 1.920 1.321 - 2TET O4 55 2.223 1.922 1.191 - 2TET C32 56 2.353 1.956 1.141 - 2TET C33 57 2.052 1.903 1.352 - 2TET C34 58 2.012 1.905 1.487 - 2TET C35 59 2.335 2.009 1.652 - 2TET C36 60 2.456 1.938 1.669 - 2TET C37 61 2.557 1.972 1.759 - 2TET C38 62 2.547 2.085 1.827 - 2TET C39 63 2.427 2.163 1.810 - 2TET C40 64 2.326 2.128 1.727 - 2TET C41 65 2.414 2.297 1.874 - 2TET N2 66 2.296 2.301 1.964 - 2TET C42 67 2.415 2.418 1.780 - 2TET C43 68 2.123 1.906 1.849 - 2TET C44 69 2.071 1.915 1.981 - 2TET H20 70 1.784 2.080 1.893 - 2TET H21 71 1.869 2.044 1.677 - 2TET H22 72 2.375 1.978 1.408 - 2TET H23 73 2.426 1.915 1.212 - 2TET H24 74 2.362 2.064 1.127 - 2TET H25 75 2.374 1.900 1.049 - 2TET H26 76 1.975 1.882 1.279 - 2TET H27 77 1.907 1.898 1.508 - 2TET H28 78 2.467 1.846 1.612 - 2TET H29 79 2.646 1.910 1.767 - 2TET H30 80 2.625 2.115 1.896 - 2TET H31 81 2.244 2.197 1.706 - 2TET H32 82 2.506 2.318 1.930 - 2TET H33 83 2.217 2.343 1.914 - 2TET H34 84 2.336 2.412 1.706 - 2TET H35 85 2.506 2.412 1.720 - 2TET H36 86 2.406 2.515 1.828 - 2TET H37 87 2.224 1.869 1.837 - 2TET H38 88 2.124 1.869 2.064 - 3TET C45 89 2.306 2.311 2.101 - 3TET O5 90 2.413 2.296 2.163 - 3TET C46 91 2.184 2.332 2.183 - 3TET C47 92 2.058 2.313 2.123 - 3TET C48 93 1.944 2.348 2.198 - 3TET C49 94 1.947 2.392 2.329 - 3TET C50 95 1.830 2.442 2.400 - 3TET C51 96 1.803 2.423 2.540 - 3TET C52 97 1.702 2.502 2.599 - 3TET C53 98 1.630 2.603 2.526 - 3TET O6 99 1.551 2.690 2.590 - 3TET C54 100 1.515 2.817 2.520 - 3TET C55 101 1.654 2.611 2.392 - 3TET C56 102 1.745 2.527 2.331 - 3TET C57 103 1.875 2.317 2.618 - 3TET C58 104 1.894 2.344 2.758 - 3TET C59 105 1.956 2.254 2.841 - 3TET C60 106 2.003 2.131 2.793 - 3TET C61 107 1.986 2.097 2.656 - 3TET C62 108 1.932 2.190 2.568 - 3TET C63 109 2.028 1.962 2.611 - 3TET N3 110 2.122 1.980 2.502 - 3TET C64 111 1.905 1.883 2.571 - 3TET C65 112 2.074 2.403 2.386 - 3TET C66 113 2.190 2.370 2.315 - 3TET H39 114 2.051 2.262 2.028 - 3TET H40 115 1.847 2.329 2.152 - 3TET H41 116 1.692 2.506 2.707 - 3TET H42 117 1.452 2.796 2.433 - 3TET H43 118 1.606 2.869 2.490 - 3TET H44 119 1.457 2.876 2.590 - 3TET H45 120 1.603 2.678 2.323 - 3TET H46 121 1.772 2.548 2.229 - 3TET H47 122 1.868 2.432 2.817 - 3TET H48 123 1.954 2.267 2.948 - 3TET H49 124 2.053 2.055 2.852 - 3TET H50 125 1.922 2.175 2.461 - 3TET H51 126 2.077 1.910 2.694 - 3TET H52 127 2.081 1.969 2.409 - 3TET H53 128 1.819 1.906 2.633 - 3TET H54 129 1.928 1.777 2.587 - 3TET H55 130 1.885 1.900 2.465 - 3TET H56 131 2.082 2.449 2.484 - 3TET H57 132 2.281 2.383 2.373 - 4TET C67 133 2.260 1.980 2.518 - 4TET O7 134 2.303 1.989 2.631 - 4TET C68 135 2.347 1.950 2.403 - 4TET C69 136 2.315 1.973 2.270 - 4TET C70 137 2.395 1.922 2.163 - 4TET C71 138 2.511 1.848 2.193 - 4TET C72 139 2.578 1.769 2.084 - 4TET C73 140 2.720 1.776 2.067 - 4TET C74 141 2.781 1.691 1.971 - 4TET C75 142 2.699 1.625 1.879 - 4TET O8 143 2.762 1.550 1.787 - 4TET C76 144 2.691 1.478 1.686 - 4TET C77 145 2.562 1.629 1.887 - 4TET C78 146 2.507 1.697 1.992 - 4TET C79 147 2.802 1.875 2.149 - 4TET C80 148 2.931 1.842 2.207 - 4TET C81 149 3.005 1.942 2.279 - 4TET C82 150 2.955 2.075 2.289 - 4TET C83 151 2.835 2.108 2.231 - 4TET C84 152 2.763 2.011 2.165 - 4TET C85 153 2.788 2.254 2.243 - 4TET N4 154 2.671 2.268 2.323 - 4TET C86 155 2.748 2.323 2.111 - 4TET C87 156 2.547 1.835 2.325 - 4TET C88 157 2.469 1.886 2.431 - 4TET H58 158 2.221 2.025 2.252 - 4TET H59 159 2.351 1.942 2.066 - 4TET H60 160 2.886 1.671 1.956 - 4TET H61 161 2.624 1.403 1.727 - 4TET H62 162 2.756 1.425 1.614 - 4TET H63 163 2.627 1.551 1.634 - 4TET H64 164 2.498 1.577 1.818 - 4TET H65 165 2.399 1.689 2.008 - 4TET H66 166 2.973 1.742 2.199 - 4TET H67 167 3.099 1.913 2.325 - 4TET H68 168 3.019 2.153 2.331 - 4TET H69 169 2.666 2.039 2.124 - 4TET H70 170 2.870 2.316 2.281 - 4TET H71 171 2.580 2.267 2.277 - 4TET H72 172 2.825 2.304 2.035 - 4TET H73 173 2.735 2.429 2.130 - 4TET H74 174 2.657 2.274 2.075 - 4TET H75 175 2.639 1.790 2.360 - 4TET H76 176 2.504 1.874 2.533 - 5CAP C89 177 2.114 2.688 2.056 - 5CAP O9 178 1.985 2.658 2.002 - 5CAP H77 179 2.092 2.776 2.118 - 5CAP H78 180 2.191 2.721 1.986 - 5CAP H79 181 2.152 2.607 2.119 - 6CAP C90 182 2.549 2.483 2.672 - 6CAP C91 183 2.516 2.336 2.652 - 6CAP C92 184 2.364 2.317 2.673 - 6CAP C93 185 2.592 2.242 2.743 - 6CAP O10 186 2.533 2.309 2.511 - 6CAP C94 187 2.662 2.285 2.460 - 6CAP O11 188 2.766 2.304 2.518 - 6CAP H80 189 2.577 2.508 2.774 - 6CAP H81 190 2.457 2.537 2.648 - 6CAP H82 191 2.628 2.520 2.607 - 6CAP H83 192 2.334 2.336 2.776 - 6CAP H84 193 2.333 2.218 2.637 - 6CAP H85 194 2.308 2.394 2.619 - 6CAP H86 195 2.554 2.265 2.844 - 6CAP H87 196 2.560 2.141 2.722 - 6CAP H88 197 2.700 2.259 2.749 - 4.30917 4.30917 4.30917 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222400.0 - 197 - 1TET C1 1 1.985 2.549 1.910 - 1TET O1 2 2.074 2.502 1.843 - 1TET C2 3 1.846 2.492 1.889 - 1TET C3 4 1.817 2.387 1.799 - 1TET C4 5 1.684 2.336 1.778 - 1TET C5 6 1.582 2.390 1.854 - 1TET C6 7 1.443 2.351 1.836 - 1TET C7 8 1.367 2.300 1.942 - 1TET C8 9 1.236 2.251 1.909 - 1TET C9 10 1.183 2.248 1.780 - 1TET O2 11 1.062 2.205 1.752 - 1TET C10 12 0.969 2.165 1.856 - 1TET C11 13 1.257 2.310 1.679 - 1TET C12 14 1.388 2.360 1.709 - 1TET C13 15 1.421 2.291 2.074 - 1TET C14 16 1.383 2.374 2.176 - 1TET C15 17 1.443 2.364 2.301 - 1TET C16 18 1.541 2.274 2.328 - 1TET C17 19 1.584 2.186 2.227 - 1TET C18 20 1.525 2.201 2.107 - 1TET C19 21 1.698 2.090 2.246 - 1TET N1 22 1.783 2.093 2.124 - 1TET C20 23 1.638 1.956 2.274 - 1TET C21 24 1.606 2.492 1.948 - 1TET C22 25 1.739 2.538 1.962 - 1TET H1 26 1.895 2.341 1.738 - 1TET H2 27 1.661 2.264 1.700 - 1TET H3 28 1.176 2.223 1.996 - 1TET H4 29 0.949 2.256 1.914 - 1TET H5 30 1.009 2.088 1.922 - 1TET H6 31 0.873 2.130 1.816 - 1TET H7 32 1.218 2.304 1.578 - 1TET H8 33 1.449 2.405 1.631 - 1TET H9 34 1.305 2.449 2.170 - 1TET H10 35 1.395 2.429 2.373 - 1TET H11 36 1.590 2.273 2.424 - 1TET H12 37 1.544 2.132 2.026 - 1TET H13 38 1.760 2.127 2.328 - 1TET H14 39 1.726 2.114 2.040 - 1TET H15 40 1.548 1.924 2.220 - 1TET H16 41 1.597 1.952 2.375 - 1TET H17 42 1.718 1.882 2.263 - 1TET H18 43 1.526 2.533 2.009 - 1TET H19 44 1.749 2.621 2.031 - 2TET C23 45 1.908 2.035 2.119 - 2TET O3 46 1.960 1.987 2.219 - 2TET C24 47 1.966 2.012 1.985 - 2TET C25 48 1.908 2.067 1.869 - 2TET C26 49 1.969 2.049 1.747 - 2TET C27 50 2.081 1.959 1.726 - 2TET C28 51 2.136 1.920 1.598 - 2TET C29 52 2.269 1.936 1.557 - 2TET C30 53 2.313 1.900 1.430 - 2TET C31 54 2.222 1.837 1.338 - 2TET O4 55 2.251 1.785 1.211 - 2TET C32 56 2.390 1.795 1.171 - 2TET C33 57 2.086 1.816 1.385 - 2TET C34 58 2.045 1.858 1.511 - 2TET C35 59 2.369 2.005 1.642 - 2TET C36 60 2.497 1.958 1.658 - 2TET C37 61 2.589 2.030 1.729 - 2TET C38 62 2.558 2.155 1.785 - 2TET C39 63 2.431 2.202 1.773 - 2TET C40 64 2.336 2.131 1.699 - 2TET C41 65 2.394 2.331 1.842 - 2TET N2 66 2.286 2.319 1.944 - 2TET C42 67 2.351 2.434 1.740 - 2TET C43 68 2.140 1.908 1.841 - 2TET C44 69 2.084 1.931 1.969 - 2TET H20 70 1.823 2.133 1.873 - 2TET H21 71 1.936 2.095 1.655 - 2TET H22 72 2.414 1.914 1.393 - 2TET H23 73 2.419 1.901 1.173 - 2TET H24 74 2.409 1.753 1.072 - 2TET H25 75 2.461 1.738 1.233 - 2TET H26 76 2.019 1.757 1.324 - 2TET H27 77 1.941 1.842 1.537 - 2TET H28 78 2.524 1.863 1.611 - 2TET H29 79 2.687 1.986 1.744 - 2TET H30 80 2.628 2.214 1.844 - 2TET H31 81 2.240 2.180 1.697 - 2TET H32 82 2.482 2.371 1.891 - 2TET H33 83 2.193 2.336 1.906 - 2TET H34 84 2.342 2.532 1.787 - 2TET H35 85 2.260 2.403 1.690 - 2TET H36 86 2.431 2.449 1.666 - 2TET H37 87 2.217 1.831 1.836 - 2TET H38 88 2.128 1.887 2.057 - 3TET C45 89 2.307 2.303 2.080 - 3TET O5 90 2.418 2.275 2.122 - 3TET C46 91 2.190 2.331 2.172 - 3TET C47 92 2.060 2.320 2.126 - 3TET C48 93 1.956 2.358 2.204 - 3TET C49 94 1.971 2.401 2.339 - 3TET C50 95 1.856 2.466 2.412 - 3TET C51 96 1.825 2.442 2.549 - 3TET C52 97 1.709 2.513 2.599 - 3TET C53 98 1.635 2.605 2.521 - 3TET O6 99 1.520 2.660 2.585 - 3TET C54 100 1.485 2.790 2.537 - 3TET C55 101 1.676 2.637 2.396 - 3TET C56 102 1.779 2.561 2.344 - 3TET C57 103 1.903 2.347 2.637 - 3TET C58 104 1.937 2.385 2.769 - 3TET C59 105 2.007 2.297 2.851 - 3TET C60 106 2.032 2.164 2.811 - 3TET C61 107 1.992 2.121 2.682 - 3TET C62 108 1.933 2.215 2.595 - 3TET C63 109 2.024 1.979 2.645 - 3TET N3 110 2.120 1.981 2.539 - 3TET C64 111 1.905 1.905 2.568 - 3TET C65 112 2.095 2.399 2.390 - 3TET C66 113 2.206 2.362 2.311 - 3TET H39 114 2.036 2.296 2.022 - 3TET H40 115 1.855 2.362 2.166 - 3TET H41 116 1.668 2.492 2.697 - 3TET H42 117 1.567 2.860 2.521 - 3TET H43 118 1.423 2.842 2.612 - 3TET H44 119 1.422 2.775 2.449 - 3TET H45 120 1.630 2.719 2.343 - 3TET H46 121 1.808 2.599 2.246 - 3TET H47 122 1.916 2.488 2.795 - 3TET H48 123 2.050 2.332 2.945 - 3TET H49 124 2.083 2.107 2.888 - 3TET H50 125 1.927 2.181 2.493 - 3TET H51 126 2.050 1.917 2.731 - 3TET H52 127 2.084 2.002 2.446 - 3TET H53 128 1.821 1.879 2.634 - 3TET H54 129 1.945 1.813 2.525 - 3TET H55 130 1.869 1.967 2.486 - 3TET H56 131 2.103 2.428 2.495 - 3TET H57 132 2.306 2.373 2.351 - 4TET C67 133 2.253 1.945 2.560 - 4TET O7 134 2.298 1.918 2.673 - 4TET C68 135 2.336 1.931 2.438 - 4TET C69 136 2.297 1.991 2.314 - 4TET C70 137 2.359 1.955 2.193 - 4TET C71 138 2.465 1.869 2.189 - 4TET C72 139 2.523 1.821 2.061 - 4TET C73 140 2.665 1.830 2.037 - 4TET C74 141 2.720 1.764 1.929 - 4TET C75 142 2.637 1.694 1.840 - 4TET O8 143 2.692 1.642 1.725 - 4TET C76 144 2.629 1.525 1.663 - 4TET C77 145 2.497 1.697 1.857 - 4TET C78 146 2.435 1.754 1.970 - 4TET C79 147 2.757 1.902 2.131 - 4TET C80 148 2.868 1.835 2.185 - 4TET C81 149 2.949 1.903 2.277 - 4TET C82 150 2.922 2.035 2.313 - 4TET C83 151 2.818 2.105 2.253 - 4TET C84 152 2.734 2.034 2.169 - 4TET C85 153 2.791 2.254 2.277 - 4TET N4 154 2.663 2.274 2.341 - 4TET C86 155 2.801 2.327 2.146 - 4TET C87 156 2.514 1.816 2.312 - 4TET C88 157 2.450 1.844 2.435 - 4TET H58 158 2.222 2.070 2.310 - 4TET H59 159 2.315 1.998 2.102 - 4TET H60 160 2.827 1.770 1.907 - 4TET H61 161 2.577 1.468 1.741 - 4TET H62 162 2.695 1.456 1.610 - 4TET H63 163 2.556 1.552 1.586 - 4TET H64 164 2.427 1.654 1.785 - 4TET H65 165 2.330 1.740 1.994 - 4TET H66 166 2.885 1.730 2.163 - 4TET H67 167 3.038 1.848 2.308 - 4TET H68 168 2.986 2.085 2.386 - 4TET H69 169 2.650 2.091 2.131 - 4TET H70 170 2.875 2.289 2.338 - 4TET H71 171 2.573 2.275 2.293 - 4TET H72 172 2.905 2.332 2.112 - 4TET H73 173 2.765 2.429 2.164 - 4TET H74 174 2.742 2.285 2.065 - 4TET H75 175 2.591 1.740 2.308 - 4TET H76 176 2.482 1.800 2.529 - 5CAP C89 177 2.124 2.722 1.994 - 5CAP O9 178 2.005 2.642 2.002 - 5CAP H77 179 2.206 2.675 2.050 - 5CAP H78 180 2.112 2.816 2.047 - 5CAP H79 181 2.161 2.734 1.892 - 6CAP C90 182 2.554 2.431 2.739 - 6CAP C91 183 2.496 2.303 2.667 - 6CAP C92 184 2.343 2.296 2.677 - 6CAP C93 185 2.546 2.176 2.739 - 6CAP O10 186 2.527 2.304 2.523 - 6CAP C94 187 2.652 2.285 2.477 - 6CAP O11 188 2.756 2.290 2.546 - 6CAP H80 189 2.656 2.447 2.704 - 6CAP H81 190 2.553 2.417 2.847 - 6CAP H82 191 2.490 2.517 2.716 - 6CAP H83 192 2.313 2.318 2.779 - 6CAP H84 193 2.304 2.197 2.652 - 6CAP H85 194 2.296 2.375 2.616 - 6CAP H86 195 2.522 2.084 2.687 - 6CAP H87 196 2.655 2.165 2.750 - 6CAP H88 197 2.496 2.180 2.836 - 4.32002 4.32002 4.32002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222600.0 - 197 - 1TET C1 1 1.975 2.472 1.796 - 1TET O1 2 2.058 2.378 1.774 - 1TET C2 3 1.838 2.435 1.821 - 1TET C3 4 1.784 2.333 1.748 - 1TET C4 5 1.645 2.303 1.757 - 1TET C5 6 1.569 2.360 1.862 - 1TET C6 7 1.421 2.348 1.875 - 1TET C7 8 1.345 2.328 1.993 - 1TET C8 9 1.202 2.321 1.986 - 1TET C9 10 1.131 2.345 1.869 - 1TET O2 11 0.993 2.345 1.876 - 1TET C10 12 0.919 2.338 1.753 - 1TET C11 13 1.209 2.371 1.755 - 1TET C12 14 1.350 2.371 1.757 - 1TET C13 15 1.411 2.309 2.123 - 1TET C14 16 1.372 2.383 2.231 - 1TET C15 17 1.432 2.364 2.357 - 1TET C16 18 1.520 2.259 2.372 - 1TET C17 19 1.566 2.181 2.263 - 1TET C18 20 1.502 2.207 2.142 - 1TET C19 21 1.678 2.076 2.270 - 1TET N1 22 1.756 2.071 2.143 - 1TET C20 23 1.616 1.943 2.299 - 1TET C21 24 1.633 2.457 1.944 - 1TET C22 25 1.762 2.501 1.917 - 1TET H1 26 1.841 2.279 1.674 - 1TET H2 27 1.588 2.236 1.692 - 1TET H3 28 1.148 2.313 2.080 - 1TET H4 29 0.973 2.271 1.685 - 1TET H5 30 0.902 2.434 1.704 - 1TET H6 31 0.820 2.294 1.772 - 1TET H7 32 1.158 2.389 1.660 - 1TET H8 33 1.397 2.384 1.660 - 1TET H9 34 1.288 2.452 2.222 - 1TET H10 35 1.394 2.424 2.438 - 1TET H11 36 1.568 2.255 2.471 - 1TET H12 37 1.526 2.147 2.055 - 1TET H13 38 1.746 2.100 2.352 - 1TET H14 39 1.719 2.115 2.058 - 1TET H15 40 1.553 1.911 2.217 - 1TET H16 41 1.566 1.945 2.396 - 1TET H17 42 1.695 1.868 2.309 - 1TET H18 43 1.564 2.507 2.011 - 1TET H19 44 1.799 2.582 1.979 - 2TET C23 45 1.872 2.003 2.123 - 2TET O3 46 1.932 1.966 2.221 - 2TET C24 47 1.933 1.983 1.992 - 2TET C25 48 1.877 2.037 1.879 - 2TET C26 49 1.936 2.018 1.753 - 2TET C27 50 2.050 1.932 1.731 - 2TET C28 51 2.104 1.918 1.594 - 2TET C29 52 2.243 1.942 1.560 - 2TET C30 53 2.279 1.938 1.429 - 2TET C31 54 2.190 1.913 1.328 - 2TET O4 55 2.244 1.906 1.204 - 2TET C32 56 2.154 1.929 1.097 - 2TET C33 57 2.054 1.886 1.360 - 2TET C34 58 2.012 1.880 1.492 - 2TET C35 59 2.342 1.983 1.669 - 2TET C36 60 2.461 1.918 1.685 - 2TET C37 61 2.559 1.973 1.767 - 2TET C38 62 2.544 2.096 1.829 - 2TET C39 63 2.429 2.168 1.803 - 2TET C40 64 2.324 2.108 1.727 - 2TET C41 65 2.412 2.297 1.873 - 2TET N2 66 2.297 2.301 1.957 - 2TET C42 67 2.414 2.407 1.767 - 2TET C43 68 2.106 1.882 1.851 - 2TET C44 69 2.050 1.905 1.974 - 2TET H20 70 1.780 2.085 1.880 - 2TET H21 71 1.883 2.057 1.666 - 2TET H22 72 2.383 1.944 1.397 - 2TET H23 73 2.068 1.863 1.092 - 2TET H24 74 2.205 1.926 1.000 - 2TET H25 75 2.118 2.032 1.111 - 2TET H26 76 1.980 1.862 1.284 - 2TET H27 77 1.907 1.860 1.508 - 2TET H28 78 2.477 1.819 1.645 - 2TET H29 79 2.652 1.920 1.787 - 2TET H30 80 2.625 2.133 1.891 - 2TET H31 81 2.234 2.168 1.715 - 2TET H32 82 2.503 2.323 1.929 - 2TET H33 83 2.208 2.314 1.911 - 2TET H34 84 2.402 2.507 1.811 - 2TET H35 85 2.332 2.399 1.694 - 2TET H36 86 2.508 2.412 1.712 - 2TET H37 87 2.197 1.819 1.849 - 2TET H38 88 2.103 1.868 2.061 - 3TET C45 89 2.298 2.307 2.095 - 3TET O5 90 2.409 2.298 2.148 - 3TET C46 91 2.174 2.320 2.173 - 3TET C47 92 2.044 2.304 2.129 - 3TET C48 93 1.936 2.339 2.204 - 3TET C49 94 1.955 2.394 2.327 - 3TET C50 95 1.842 2.452 2.405 - 3TET C51 96 1.827 2.431 2.544 - 3TET C52 97 1.733 2.513 2.603 - 3TET C53 98 1.645 2.603 2.538 - 3TET O6 99 1.551 2.670 2.617 - 3TET C54 100 1.529 2.803 2.578 - 3TET C55 101 1.661 2.616 2.397 - 3TET C56 102 1.763 2.541 2.332 - 3TET C57 103 1.903 2.336 2.625 - 3TET C58 104 1.937 2.366 2.753 - 3TET C59 105 2.007 2.277 2.836 - 3TET C60 106 2.032 2.147 2.793 - 3TET C61 107 1.994 2.110 2.661 - 3TET C62 108 1.935 2.208 2.578 - 3TET C63 109 2.017 1.977 2.604 - 3TET N3 110 2.117 1.973 2.491 - 3TET C64 111 1.887 1.903 2.557 - 3TET C65 112 2.080 2.407 2.380 - 3TET C66 113 2.190 2.361 2.305 - 3TET H39 114 2.014 2.277 2.029 - 3TET H40 115 1.834 2.324 2.170 - 3TET H41 116 1.709 2.505 2.708 - 3TET H42 117 1.467 2.857 2.650 - 3TET H43 118 1.481 2.813 2.480 - 3TET H44 119 1.624 2.856 2.563 - 3TET H45 120 1.590 2.675 2.341 - 3TET H46 121 1.775 2.551 2.225 - 3TET H47 122 1.910 2.459 2.801 - 3TET H48 123 2.048 2.309 2.932 - 3TET H49 124 2.081 2.081 2.864 - 3TET H50 125 1.908 2.182 2.476 - 3TET H51 126 2.054 1.913 2.685 - 3TET H52 127 2.083 1.981 2.395 - 3TET H53 128 1.915 1.806 2.513 - 3TET H54 129 1.837 1.955 2.475 - 3TET H55 130 1.825 1.884 2.644 - 3TET H56 131 2.100 2.439 2.481 - 3TET H57 132 2.289 2.365 2.347 - 4TET C67 133 2.242 1.929 2.509 - 4TET O7 134 2.276 1.918 2.629 - 4TET C68 135 2.330 1.893 2.403 - 4TET C69 136 2.301 1.927 2.267 - 4TET C70 137 2.383 1.881 2.163 - 4TET C71 138 2.507 1.825 2.194 - 4TET C72 139 2.597 1.780 2.083 - 4TET C73 140 2.737 1.806 2.080 - 4TET C74 141 2.818 1.752 1.973 - 4TET C75 142 2.764 1.661 1.878 - 4TET O8 143 2.841 1.608 1.777 - 4TET C76 144 2.976 1.615 1.786 - 4TET C77 145 2.630 1.631 1.892 - 4TET C78 146 2.544 1.690 1.986 - 4TET C79 147 2.803 1.898 2.168 - 4TET C80 148 2.924 1.861 2.227 - 4TET C81 149 3.002 1.951 2.306 - 4TET C82 150 2.956 2.081 2.327 - 4TET C83 151 2.832 2.121 2.270 - 4TET C84 152 2.759 2.030 2.188 - 4TET C85 153 2.781 2.267 2.279 - 4TET N4 154 2.652 2.279 2.344 - 4TET C86 155 2.764 2.328 2.137 - 4TET C87 156 2.546 1.805 2.327 - 4TET C88 157 2.455 1.827 2.428 - 4TET H58 158 2.215 1.991 2.256 - 4TET H59 159 2.363 1.906 2.059 - 4TET H60 160 2.920 1.788 1.969 - 4TET H61 161 3.025 1.554 1.709 - 4TET H62 162 3.002 1.590 1.888 - 4TET H63 163 3.002 1.718 1.759 - 4TET H64 164 2.591 1.557 1.823 - 4TET H65 165 2.439 1.664 1.996 - 4TET H66 166 2.966 1.761 2.223 - 4TET H67 167 3.092 1.910 2.350 - 4TET H68 168 3.021 2.144 2.386 - 4TET H69 169 2.667 2.064 2.143 - 4TET H70 170 2.854 2.329 2.334 - 4TET H71 171 2.571 2.288 2.284 - 4TET H72 172 2.865 2.334 2.098 - 4TET H73 173 2.729 2.430 2.135 - 4TET H74 174 2.700 2.270 2.070 - 4TET H75 175 2.643 1.763 2.350 - 4TET H76 176 2.474 1.809 2.534 - 5CAP C89 177 2.134 2.630 1.818 - 5CAP O9 178 1.997 2.600 1.823 - 5CAP H77 179 2.154 2.731 1.853 - 5CAP H78 180 2.165 2.635 1.713 - 5CAP H79 181 2.197 2.562 1.875 - 6CAP C90 182 2.553 2.433 2.728 - 6CAP C91 183 2.483 2.314 2.657 - 6CAP C92 184 2.329 2.334 2.667 - 6CAP C93 185 2.514 2.179 2.720 - 6CAP O10 186 2.517 2.328 2.520 - 6CAP C94 187 2.637 2.290 2.478 - 6CAP O11 188 2.733 2.285 2.551 - 6CAP H80 189 2.662 2.434 2.714 - 6CAP H81 190 2.535 2.430 2.835 - 6CAP H82 191 2.513 2.525 2.687 - 6CAP H83 192 2.308 2.423 2.607 - 6CAP H84 193 2.298 2.359 2.769 - 6CAP H85 194 2.272 2.247 2.635 - 6CAP H86 195 2.620 2.161 2.737 - 6CAP H87 196 2.452 2.179 2.811 - 6CAP H88 197 2.471 2.101 2.655 - 4.32588 4.32588 4.32588 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 223200.0 - 197 - 1TET C1 1 1.956 2.476 1.818 - 1TET O1 2 2.018 2.374 1.786 - 1TET C2 3 1.808 2.457 1.830 - 1TET C3 4 1.734 2.389 1.729 - 1TET C4 5 1.595 2.358 1.744 - 1TET C5 6 1.529 2.407 1.856 - 1TET C6 7 1.385 2.387 1.869 - 1TET C7 8 1.326 2.345 1.991 - 1TET C8 9 1.186 2.328 1.994 - 1TET C9 10 1.103 2.351 1.880 - 1TET O2 11 0.968 2.335 1.897 - 1TET C10 12 0.879 2.360 1.788 - 1TET C11 13 1.165 2.400 1.764 - 1TET C12 14 1.301 2.421 1.761 - 1TET C13 15 1.405 2.313 2.115 - 1TET C14 16 1.383 2.385 2.229 - 1TET C15 17 1.459 2.367 2.343 - 1TET C16 18 1.562 2.265 2.347 - 1TET C17 19 1.586 2.185 2.233 - 1TET C18 20 1.505 2.211 2.119 - 1TET C19 21 1.689 2.072 2.243 - 1TET N1 22 1.768 2.067 2.123 - 1TET C20 23 1.614 1.943 2.269 - 1TET C21 24 1.599 2.487 1.951 - 1TET C22 25 1.734 2.514 1.935 - 1TET H1 26 1.793 2.347 1.649 - 1TET H2 27 1.542 2.305 1.665 - 1TET H3 28 1.139 2.295 2.087 - 1TET H4 29 0.777 2.328 1.813 - 1TET H5 30 0.915 2.297 1.705 - 1TET H6 31 0.882 2.467 1.764 - 1TET H7 32 1.100 2.426 1.680 - 1TET H8 33 1.351 2.455 1.671 - 1TET H9 34 1.300 2.455 2.228 - 1TET H10 35 1.446 2.439 2.422 - 1TET H11 36 1.625 2.250 2.433 - 1TET H12 37 1.516 2.148 2.031 - 1TET H13 38 1.749 2.095 2.331 - 1TET H14 39 1.714 2.088 2.039 - 1TET H15 40 1.549 1.927 2.182 - 1TET H16 41 1.550 1.952 2.357 - 1TET H17 42 1.684 1.859 2.283 - 1TET H18 43 1.548 2.543 2.028 - 1TET H19 44 1.796 2.573 2.002 - 2TET C23 45 1.890 2.000 2.110 - 2TET O3 46 1.950 1.965 2.209 - 2TET C24 47 1.942 1.978 1.974 - 2TET C25 48 1.904 2.060 1.864 - 2TET C26 49 1.957 2.039 1.738 - 2TET C27 50 2.052 1.940 1.712 - 2TET C28 51 2.115 1.923 1.579 - 2TET C29 52 2.253 1.907 1.558 - 2TET C30 53 2.292 1.870 1.430 - 2TET C31 54 2.206 1.856 1.323 - 2TET O4 55 2.247 1.827 1.200 - 2TET C32 56 2.262 1.938 1.112 - 2TET C33 57 2.065 1.873 1.340 - 2TET C34 58 2.024 1.901 1.475 - 2TET C35 59 2.349 1.948 1.659 - 2TET C36 60 2.463 1.870 1.676 - 2TET C37 61 2.567 1.917 1.761 - 2TET C38 62 2.552 2.037 1.831 - 2TET C39 63 2.437 2.120 1.813 - 2TET C40 64 2.340 2.074 1.723 - 2TET C41 65 2.433 2.258 1.889 - 2TET N2 66 2.319 2.260 1.979 - 2TET C42 67 2.429 2.375 1.788 - 2TET C43 68 2.092 1.865 1.823 - 2TET C44 69 2.037 1.879 1.947 - 2TET H20 70 1.831 2.139 1.874 - 2TET H21 71 1.920 2.100 1.656 - 2TET H22 72 2.395 1.865 1.398 - 2TET H23 73 2.296 1.904 1.013 - 2TET H24 74 2.325 2.023 1.140 - 2TET H25 75 2.165 1.982 1.086 - 2TET H26 76 1.986 1.852 1.269 - 2TET H27 77 1.916 1.899 1.493 - 2TET H28 78 2.471 1.777 1.621 - 2TET H29 79 2.662 1.862 1.766 - 2TET H30 80 2.632 2.074 1.895 - 2TET H31 81 2.247 2.131 1.718 - 2TET H32 82 2.524 2.265 1.949 - 2TET H33 83 2.230 2.229 1.940 - 2TET H34 84 2.421 2.467 1.844 - 2TET H35 85 2.346 2.367 1.717 - 2TET H36 86 2.518 2.380 1.725 - 2TET H37 87 2.172 1.791 1.810 - 2TET H38 88 2.068 1.816 2.030 - 3TET C45 89 2.327 2.292 2.111 - 3TET O5 90 2.439 2.319 2.158 - 3TET C46 91 2.205 2.333 2.183 - 3TET C47 92 2.079 2.321 2.122 - 3TET C48 93 1.961 2.354 2.200 - 3TET C49 94 1.970 2.406 2.328 - 3TET C50 95 1.851 2.458 2.401 - 3TET C51 96 1.823 2.431 2.536 - 3TET C52 97 1.714 2.500 2.599 - 3TET C53 98 1.630 2.585 2.534 - 3TET O6 99 1.526 2.637 2.609 - 3TET C54 100 1.444 2.736 2.537 - 3TET C55 101 1.659 2.614 2.396 - 3TET C56 102 1.765 2.554 2.331 - 3TET C57 103 1.896 2.336 2.622 - 3TET C58 104 1.947 2.378 2.743 - 3TET C59 105 2.015 2.285 2.824 - 3TET C60 106 2.039 2.151 2.783 - 3TET C61 107 1.992 2.104 2.660 - 3TET C62 108 1.917 2.203 2.581 - 3TET C63 109 2.013 1.964 2.610 - 3TET N3 110 2.117 1.962 2.509 - 3TET C64 111 1.885 1.904 2.549 - 3TET C65 112 2.099 2.417 2.383 - 3TET C66 113 2.214 2.380 2.314 - 3TET H39 114 2.068 2.282 2.021 - 3TET H40 115 1.862 2.347 2.156 - 3TET H41 116 1.688 2.473 2.701 - 3TET H42 117 1.395 2.689 2.450 - 3TET H43 118 1.494 2.831 2.518 - 3TET H44 119 1.360 2.760 2.603 - 3TET H45 120 1.595 2.680 2.338 - 3TET H46 121 1.790 2.582 2.230 - 3TET H47 122 1.939 2.481 2.780 - 3TET H48 123 2.062 2.319 2.916 - 3TET H49 124 2.103 2.098 2.853 - 3TET H50 125 1.890 2.179 2.479 - 3TET H51 126 2.033 1.895 2.694 - 3TET H52 127 2.090 1.984 2.413 - 3TET H53 128 1.812 1.902 2.631 - 3TET H54 129 1.905 1.805 2.507 - 3TET H55 130 1.845 1.964 2.466 - 3TET H56 131 2.113 2.450 2.486 - 3TET H57 132 2.311 2.370 2.363 - 4TET C67 133 2.247 1.931 2.538 - 4TET O7 134 2.289 1.896 2.648 - 4TET C68 135 2.341 1.903 2.423 - 4TET C69 136 2.309 1.914 2.285 - 4TET C70 137 2.398 1.883 2.182 - 4TET C71 138 2.531 1.848 2.207 - 4TET C72 139 2.619 1.799 2.102 - 4TET C73 140 2.762 1.817 2.096 - 4TET C74 141 2.832 1.738 1.998 - 4TET C75 142 2.762 1.662 1.901 - 4TET O8 143 2.835 1.606 1.798 - 4TET C76 144 2.762 1.575 1.679 - 4TET C77 145 2.627 1.643 1.917 - 4TET C78 146 2.555 1.711 2.010 - 4TET C79 147 2.837 1.923 2.170 - 4TET C80 148 2.970 1.898 2.209 - 4TET C81 149 3.044 1.999 2.277 - 4TET C82 150 2.985 2.115 2.303 - 4TET C83 151 2.853 2.145 2.268 - 4TET C84 152 2.779 2.044 2.203 - 4TET C85 153 2.794 2.286 2.291 - 4TET N4 154 2.667 2.289 2.361 - 4TET C86 155 2.776 2.361 2.168 - 4TET C87 156 2.568 1.839 2.345 - 4TET C88 157 2.480 1.871 2.449 - 4TET H58 158 2.211 1.947 2.253 - 4TET H59 159 2.364 1.885 2.078 - 4TET H60 160 2.939 1.747 1.989 - 4TET H61 161 2.828 1.549 1.597 - 4TET H62 162 2.702 1.662 1.649 - 4TET H63 163 2.696 1.489 1.697 - 4TET H64 164 2.572 1.570 1.860 - 4TET H65 165 2.449 1.688 2.014 - 4TET H66 166 3.014 1.800 2.195 - 4TET H67 167 3.147 1.982 2.307 - 4TET H68 168 3.044 2.188 2.358 - 4TET H69 169 2.673 2.055 2.180 - 4TET H70 170 2.868 2.345 2.347 - 4TET H71 171 2.585 2.251 2.312 - 4TET H72 172 2.731 2.459 2.187 - 4TET H73 173 2.708 2.306 2.104 - 4TET H74 174 2.873 2.386 2.123 - 4TET H75 175 2.666 1.805 2.375 - 4TET H76 176 2.529 1.871 2.546 - 5CAP C89 177 2.152 2.608 1.849 - 5CAP O9 178 2.011 2.588 1.871 - 5CAP H77 179 2.198 2.691 1.904 - 5CAP H78 180 2.164 2.630 1.743 - 5CAP H79 181 2.199 2.515 1.885 - 6CAP C90 182 2.539 2.450 2.720 - 6CAP C91 183 2.494 2.313 2.680 - 6CAP C92 184 2.338 2.315 2.687 - 6CAP C93 185 2.548 2.201 2.774 - 6CAP O10 186 2.524 2.286 2.540 - 6CAP C94 187 2.651 2.302 2.493 - 6CAP O11 188 2.751 2.326 2.558 - 6CAP H80 189 2.646 2.470 2.723 - 6CAP H81 190 2.492 2.469 2.818 - 6CAP H82 191 2.497 2.529 2.657 - 6CAP H83 192 2.304 2.333 2.789 - 6CAP H84 193 2.295 2.224 2.644 - 6CAP H85 194 2.299 2.397 2.626 - 6CAP H86 195 2.651 2.222 2.804 - 6CAP H87 196 2.488 2.179 2.863 - 6CAP H88 197 2.538 2.104 2.724 - 4.33806 4.33806 4.33806 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 223400.0 - 197 - 1TET C1 1 1.977 2.472 1.832 - 1TET O1 2 2.058 2.390 1.783 - 1TET C2 3 1.832 2.441 1.832 - 1TET C3 4 1.771 2.336 1.754 - 1TET C4 5 1.633 2.314 1.755 - 1TET C5 6 1.552 2.396 1.835 - 1TET C6 7 1.408 2.364 1.835 - 1TET C7 8 1.341 2.319 1.951 - 1TET C8 9 1.200 2.296 1.942 - 1TET C9 10 1.131 2.299 1.824 - 1TET O2 11 0.995 2.283 1.827 - 1TET C10 12 0.953 2.175 1.740 - 1TET C11 13 1.202 2.332 1.705 - 1TET C12 14 1.343 2.367 1.713 - 1TET C13 15 1.409 2.318 2.080 - 1TET C14 16 1.374 2.417 2.177 - 1TET C15 17 1.439 2.414 2.302 - 1TET C16 18 1.531 2.315 2.335 - 1TET C17 19 1.566 2.222 2.233 - 1TET C18 20 1.505 2.220 2.112 - 1TET C19 21 1.688 2.119 2.263 - 1TET N1 22 1.771 2.101 2.148 - 1TET C20 23 1.623 1.992 2.308 - 1TET C21 24 1.612 2.482 1.927 - 1TET C22 25 1.749 2.503 1.928 - 1TET H1 26 1.847 2.283 1.698 - 1TET H2 27 1.583 2.244 1.689 - 1TET H3 28 1.137 2.267 2.025 - 1TET H4 29 0.987 2.170 1.636 - 1TET H5 30 0.844 2.187 1.744 - 1TET H6 31 0.975 2.075 1.781 - 1TET H7 32 1.151 2.337 1.610 - 1TET H8 33 1.393 2.389 1.620 - 1TET H9 34 1.307 2.502 2.162 - 1TET H10 35 1.418 2.496 2.370 - 1TET H11 36 1.563 2.300 2.438 - 1TET H12 37 1.521 2.139 2.042 - 1TET H13 38 1.741 2.161 2.349 - 1TET H14 39 1.739 2.143 2.061 - 1TET H15 40 1.537 1.967 2.245 - 1TET H16 41 1.583 1.993 2.409 - 1TET H17 42 1.698 1.912 2.302 - 1TET H18 43 1.551 2.543 1.993 - 1TET H19 44 1.791 2.573 2.000 - 2TET C23 45 1.883 2.024 2.139 - 2TET O3 46 1.940 1.985 2.240 - 2TET C24 47 1.939 1.995 2.007 - 2TET C25 48 1.864 2.017 1.885 - 2TET C26 49 1.925 2.001 1.764 - 2TET C27 50 2.048 1.942 1.745 - 2TET C28 51 2.102 1.927 1.603 - 2TET C29 52 2.235 1.954 1.556 - 2TET C30 53 2.265 1.926 1.417 - 2TET C31 54 2.169 1.885 1.321 - 2TET O4 55 2.190 1.862 1.188 - 2TET C32 56 2.314 1.909 1.133 - 2TET C33 57 2.039 1.865 1.371 - 2TET C34 58 2.006 1.888 1.506 - 2TET C35 59 2.348 2.008 1.636 - 2TET C36 60 2.472 1.940 1.639 - 2TET C37 61 2.583 1.986 1.705 - 2TET C38 62 2.554 2.093 1.797 - 2TET C39 63 2.431 2.162 1.800 - 2TET C40 64 2.331 2.119 1.710 - 2TET C41 65 2.424 2.293 1.874 - 2TET N2 66 2.309 2.296 1.963 - 2TET C42 67 2.417 2.407 1.776 - 2TET C43 68 2.116 1.912 1.863 - 2TET C44 69 2.064 1.933 1.992 - 2TET H20 70 1.763 2.057 1.890 - 2TET H21 71 1.864 2.026 1.677 - 2TET H22 72 2.367 1.946 1.386 - 2TET H23 73 2.307 1.906 1.023 - 2TET H24 74 2.406 1.856 1.159 - 2TET H25 75 2.331 2.016 1.152 - 2TET H26 76 1.962 1.835 1.302 - 2TET H27 77 1.902 1.865 1.532 - 2TET H28 78 2.492 1.845 1.589 - 2TET H29 79 2.682 1.941 1.703 - 2TET H30 80 2.633 2.132 1.861 - 2TET H31 81 2.237 2.174 1.702 - 2TET H32 82 2.513 2.311 1.935 - 2TET H33 83 2.218 2.318 1.921 - 2TET H34 84 2.441 2.496 1.834 - 2TET H35 85 2.312 2.418 1.747 - 2TET H36 86 2.489 2.398 1.696 - 2TET H37 87 2.220 1.883 1.851 - 2TET H38 88 2.129 1.897 2.071 - 3TET C45 89 2.315 2.296 2.103 - 3TET O5 90 2.426 2.291 2.159 - 3TET C46 91 2.200 2.331 2.181 - 3TET C47 92 2.068 2.320 2.132 - 3TET C48 93 1.961 2.357 2.214 - 3TET C49 94 1.982 2.403 2.345 - 3TET C50 95 1.870 2.462 2.432 - 3TET C51 96 1.846 2.431 2.564 - 3TET C52 97 1.747 2.501 2.635 - 3TET C53 98 1.676 2.608 2.579 - 3TET O6 99 1.593 2.677 2.660 - 3TET C54 100 1.522 2.783 2.598 - 3TET C55 101 1.705 2.640 2.447 - 3TET C56 102 1.793 2.563 2.372 - 3TET C57 103 1.912 2.322 2.641 - 3TET C58 104 1.945 2.343 2.775 - 3TET C59 105 1.992 2.241 2.862 - 3TET C60 106 2.022 2.118 2.807 - 3TET C61 107 1.981 2.091 2.669 - 3TET C62 108 1.929 2.195 2.589 - 3TET C63 109 2.009 1.954 2.611 - 3TET N3 110 2.111 1.970 2.506 - 3TET C64 111 1.887 1.880 2.563 - 3TET C65 112 2.112 2.414 2.389 - 3TET C66 113 2.220 2.388 2.310 - 3TET H39 114 2.042 2.280 2.035 - 3TET H40 115 1.860 2.348 2.174 - 3TET H41 116 1.729 2.482 2.740 - 3TET H42 117 1.455 2.746 2.520 - 3TET H43 118 1.584 2.863 2.558 - 3TET H44 119 1.456 2.827 2.673 - 3TET H45 120 1.664 2.728 2.401 - 3TET H46 121 1.814 2.595 2.270 - 3TET H47 122 1.935 2.438 2.827 - 3TET H48 123 2.023 2.257 2.965 - 3TET H49 124 2.061 2.035 2.866 - 3TET H50 125 1.916 2.172 2.485 - 3TET H51 126 2.050 1.892 2.691 - 3TET H52 127 2.083 1.950 2.411 - 3TET H53 128 1.911 1.810 2.483 - 3TET H54 129 1.807 1.943 2.519 - 3TET H55 130 1.845 1.822 2.646 - 3TET H56 131 2.128 2.449 2.491 - 3TET H57 132 2.317 2.386 2.357 - 4TET C67 133 2.248 1.953 2.528 - 4TET O7 134 2.283 1.934 2.643 - 4TET C68 135 2.337 1.938 2.419 - 4TET C69 136 2.313 1.997 2.296 - 4TET C70 137 2.397 1.964 2.187 - 4TET C71 138 2.498 1.870 2.200 - 4TET C72 139 2.569 1.827 2.076 - 4TET C73 140 2.710 1.841 2.059 - 4TET C74 141 2.773 1.779 1.954 - 4TET C75 142 2.699 1.697 1.869 - 4TET O8 143 2.779 1.645 1.770 - 4TET C76 144 2.745 1.516 1.721 - 4TET C77 145 2.559 1.682 1.880 - 4TET C78 146 2.496 1.747 1.982 - 4TET C79 147 2.784 1.924 2.152 - 4TET C80 148 2.893 1.866 2.226 - 4TET C81 149 2.967 1.948 2.312 - 4TET C82 150 2.935 2.081 2.321 - 4TET C83 151 2.828 2.139 2.251 - 4TET C84 152 2.746 2.052 2.175 - 4TET C85 153 2.792 2.284 2.265 - 4TET N4 154 2.663 2.304 2.330 - 4TET C86 155 2.798 2.344 2.118 - 4TET C87 156 2.526 1.817 2.326 - 4TET C88 157 2.443 1.847 2.439 - 4TET H58 158 2.229 2.065 2.287 - 4TET H59 159 2.376 2.016 2.094 - 4TET H60 160 2.881 1.778 1.941 - 4TET H61 161 2.728 1.449 1.805 - 4TET H62 162 2.820 1.475 1.653 - 4TET H63 163 2.648 1.533 1.674 - 4TET H64 164 2.500 1.618 1.815 - 4TET H65 165 2.388 1.740 1.992 - 4TET H66 166 2.912 1.760 2.210 - 4TET H67 167 3.059 1.913 2.358 - 4TET H68 168 3.003 2.142 2.379 - 4TET H69 169 2.659 2.092 2.124 - 4TET H70 170 2.866 2.340 2.325 - 4TET H71 171 2.577 2.284 2.279 - 4TET H72 172 2.782 2.451 2.129 - 4TET H73 173 2.712 2.304 2.061 - 4TET H74 174 2.896 2.326 2.073 - 4TET H75 175 2.602 1.740 2.334 - 4TET H76 176 2.478 1.809 2.535 - 5CAP C89 177 2.154 2.616 1.910 - 5CAP O9 178 2.010 2.586 1.898 - 5CAP H77 179 2.205 2.595 1.816 - 5CAP H78 180 2.203 2.564 1.993 - 5CAP H79 181 2.169 2.723 1.932 - 6CAP C90 182 2.551 2.425 2.732 - 6CAP C91 183 2.488 2.304 2.648 - 6CAP C92 184 2.339 2.316 2.664 - 6CAP C93 185 2.528 2.169 2.701 - 6CAP O10 186 2.517 2.317 2.506 - 6CAP C94 187 2.649 2.305 2.467 - 6CAP O11 188 2.752 2.312 2.531 - 6CAP H80 189 2.504 2.515 2.692 - 6CAP H81 190 2.659 2.433 2.724 - 6CAP H82 191 2.531 2.424 2.841 - 6CAP H83 192 2.279 2.232 2.628 - 6CAP H84 193 2.298 2.405 2.616 - 6CAP H85 194 2.319 2.315 2.772 - 6CAP H86 195 2.505 2.164 2.807 - 6CAP H87 196 2.469 2.088 2.659 - 6CAP H88 197 2.631 2.137 2.679 - 4.32133 4.32133 4.32133 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 225200.0 - 197 - 1TET C1 1 2.013 2.467 1.887 - 1TET O1 2 2.083 2.364 1.869 - 1TET C2 3 1.868 2.444 1.854 - 1TET C3 4 1.834 2.356 1.750 - 1TET C4 5 1.695 2.316 1.732 - 1TET C5 6 1.596 2.371 1.820 - 1TET C6 7 1.452 2.338 1.807 - 1TET C7 8 1.366 2.315 1.922 - 1TET C8 9 1.230 2.289 1.904 - 1TET C9 10 1.179 2.287 1.771 - 1TET O2 11 1.046 2.260 1.742 - 1TET C10 12 0.975 2.175 1.839 - 1TET C11 13 1.262 2.301 1.660 - 1TET C12 14 1.401 2.330 1.674 - 1TET C13 15 1.424 2.297 2.055 - 1TET C14 16 1.402 2.391 2.159 - 1TET C15 17 1.470 2.389 2.279 - 1TET C16 18 1.560 2.283 2.301 - 1TET C17 19 1.572 2.175 2.204 - 1TET C18 20 1.513 2.195 2.082 - 1TET C19 21 1.672 2.067 2.242 - 1TET N1 22 1.740 2.027 2.123 - 1TET C20 23 1.599 1.946 2.308 - 1TET C21 24 1.637 2.468 1.915 - 1TET C22 25 1.768 2.507 1.926 - 1TET H1 26 1.904 2.308 1.682 - 1TET H2 27 1.674 2.242 1.656 - 1TET H3 28 1.167 2.268 1.990 - 1TET H4 29 1.037 2.098 1.888 - 1TET H5 30 0.901 2.121 1.780 - 1TET H6 31 0.925 2.231 1.917 - 1TET H7 32 1.218 2.308 1.561 - 1TET H8 33 1.461 2.348 1.585 - 1TET H9 34 1.336 2.475 2.146 - 1TET H10 35 1.461 2.468 2.354 - 1TET H11 36 1.614 2.270 2.394 - 1TET H12 37 1.529 2.127 1.998 - 1TET H13 38 1.743 2.117 2.308 - 1TET H14 39 1.686 2.030 2.038 - 1TET H15 40 1.531 1.981 2.386 - 1TET H16 41 1.672 1.877 2.350 - 1TET H17 42 1.554 1.894 2.224 - 1TET H18 43 1.566 2.504 1.989 - 1TET H19 44 1.804 2.578 2.000 - 2TET C23 45 1.871 1.996 2.108 - 2TET O3 46 1.931 1.966 2.213 - 2TET C24 47 1.934 1.983 1.980 - 2TET C25 48 1.872 2.062 1.883 - 2TET C26 49 1.908 2.050 1.750 - 2TET C27 50 2.024 1.970 1.715 - 2TET C28 51 2.072 1.960 1.573 - 2TET C29 52 2.213 1.979 1.536 - 2TET C30 53 2.239 1.976 1.395 - 2TET C31 54 2.138 1.950 1.301 - 2TET O4 55 2.155 1.955 1.160 - 2TET C32 56 2.272 2.013 1.099 - 2TET C33 57 2.015 1.912 1.341 - 2TET C34 58 1.973 1.921 1.474 - 2TET C35 59 2.324 2.000 1.634 - 2TET C36 60 2.449 1.937 1.611 - 2TET C37 61 2.558 1.952 1.690 - 2TET C38 62 2.546 2.032 1.804 - 2TET C39 63 2.434 2.114 1.825 - 2TET C40 64 2.321 2.097 1.737 - 2TET C41 65 2.433 2.231 1.924 - 2TET N2 66 2.322 2.221 2.013 - 2TET C42 67 2.445 2.373 1.851 - 2TET C43 68 2.091 1.896 1.816 - 2TET C44 69 2.044 1.901 1.942 - 2TET H20 70 1.792 2.132 1.901 - 2TET H21 71 1.862 2.107 1.670 - 2TET H22 72 2.343 1.996 1.372 - 2TET H23 73 2.262 2.034 0.992 - 2TET H24 74 2.356 1.946 1.116 - 2TET H25 75 2.300 2.109 1.144 - 2TET H26 76 1.945 1.870 1.270 - 2TET H27 77 1.872 1.892 1.503 - 2TET H28 78 2.457 1.864 1.531 - 2TET H29 79 2.654 1.907 1.669 - 2TET H30 80 2.636 2.050 1.861 - 2TET H31 81 2.233 2.161 1.744 - 2TET H32 82 2.524 2.220 1.985 - 2TET H33 83 2.234 2.237 1.962 - 2TET H34 84 2.453 2.454 1.923 - 2TET H35 85 2.354 2.384 1.790 - 2TET H36 86 2.526 2.382 1.779 - 2TET H37 87 2.173 1.832 1.789 - 2TET H38 88 2.095 1.836 2.015 - 3TET C45 89 2.330 2.246 2.146 - 3TET O5 90 2.439 2.246 2.196 - 3TET C46 91 2.205 2.285 2.216 - 3TET C47 92 2.080 2.273 2.163 - 3TET C48 93 1.966 2.326 2.217 - 3TET C49 94 1.973 2.394 2.335 - 3TET C50 95 1.857 2.460 2.404 - 3TET C51 96 1.835 2.454 2.544 - 3TET C52 97 1.733 2.533 2.599 - 3TET C53 98 1.658 2.628 2.529 - 3TET O6 99 1.572 2.698 2.603 - 3TET C54 100 1.474 2.767 2.525 - 3TET C55 101 1.684 2.640 2.390 - 3TET C56 102 1.781 2.552 2.330 - 3TET C57 103 1.906 2.363 2.636 - 3TET C58 104 1.942 2.404 2.767 - 3TET C59 105 2.002 2.326 2.866 - 3TET C60 106 2.037 2.200 2.827 - 3TET C61 107 2.001 2.146 2.700 - 3TET C62 108 1.939 2.229 2.607 - 3TET C63 109 2.034 2.003 2.660 - 3TET N3 110 2.124 1.997 2.549 - 3TET C64 111 1.914 1.923 2.614 - 3TET C65 112 2.097 2.405 2.401 - 3TET C66 113 2.214 2.350 2.339 - 3TET H39 114 2.055 2.219 2.072 - 3TET H40 115 1.869 2.313 2.169 - 3TET H41 116 1.711 2.522 2.706 - 3TET H42 117 1.426 2.703 2.450 - 3TET H43 118 1.520 2.852 2.475 - 3TET H44 119 1.395 2.801 2.592 - 3TET H45 120 1.626 2.708 2.329 - 3TET H46 121 1.797 2.557 2.223 - 3TET H47 122 1.916 2.504 2.801 - 3TET H48 123 2.016 2.361 2.967 - 3TET H49 124 2.087 2.140 2.902 - 3TET H50 125 1.910 2.192 2.509 - 3TET H51 126 2.075 1.953 2.748 - 3TET H52 127 2.083 1.982 2.456 - 3TET H53 128 1.830 1.934 2.683 - 3TET H54 129 1.942 1.817 2.612 - 3TET H55 130 1.892 1.946 2.510 - 3TET H56 131 2.105 2.453 2.498 - 3TET H57 132 2.311 2.369 2.382 - 4TET C67 133 2.258 1.955 2.556 - 4TET O7 134 2.306 1.934 2.667 - 4TET C68 135 2.329 1.918 2.434 - 4TET C69 136 2.274 1.941 2.301 - 4TET C70 137 2.345 1.898 2.186 - 4TET C71 138 2.475 1.846 2.193 - 4TET C72 139 2.548 1.807 2.075 - 4TET C73 140 2.692 1.837 2.057 - 4TET C74 141 2.756 1.777 1.947 - 4TET C75 142 2.688 1.694 1.857 - 4TET O8 143 2.754 1.636 1.745 - 4TET C76 144 2.675 1.530 1.675 - 4TET C77 145 2.549 1.674 1.873 - 4TET C78 146 2.484 1.733 1.980 - 4TET C79 147 2.771 1.922 2.150 - 4TET C80 148 2.899 1.875 2.193 - 4TET C81 149 2.983 1.954 2.267 - 4TET C82 150 2.945 2.091 2.292 - 4TET C83 151 2.823 2.139 2.252 - 4TET C84 152 2.733 2.060 2.182 - 4TET C85 153 2.787 2.284 2.283 - 4TET N4 154 2.666 2.303 2.362 - 4TET C86 155 2.761 2.353 2.142 - 4TET C87 156 2.528 1.818 2.322 - 4TET C88 157 2.453 1.856 2.437 - 4TET H58 158 2.175 1.985 2.295 - 4TET H59 159 2.307 1.922 2.088 - 4TET H60 160 2.863 1.783 1.927 - 4TET H61 161 2.742 1.462 1.620 - 4TET H62 162 2.596 1.571 1.610 - 4TET H63 163 2.619 1.463 1.742 - 4TET H64 164 2.488 1.611 1.811 - 4TET H65 165 2.377 1.720 1.987 - 4TET H66 166 2.922 1.768 2.190 - 4TET H67 167 3.079 1.917 2.300 - 4TET H68 168 3.007 2.155 2.353 - 4TET H69 169 2.634 2.095 2.154 - 4TET H70 170 2.872 2.331 2.333 - 4TET H71 171 2.581 2.272 2.317 - 4TET H72 172 2.748 2.461 2.147 - 4TET H73 173 2.668 2.315 2.098 - 4TET H74 174 2.847 2.335 2.077 - 4TET H75 175 2.619 1.765 2.347 - 4TET H76 176 2.502 1.838 2.533 - 5CAP C89 177 2.199 2.604 1.963 - 5CAP O9 178 2.054 2.583 1.950 - 5CAP H77 179 2.256 2.584 1.871 - 5CAP H78 180 2.237 2.540 2.044 - 5CAP H79 181 2.216 2.709 1.988 - 6CAP C90 182 2.542 2.468 2.749 - 6CAP C91 183 2.499 2.334 2.681 - 6CAP C92 184 2.345 2.331 2.689 - 6CAP C93 185 2.552 2.207 2.752 - 6CAP O10 186 2.534 2.330 2.538 - 6CAP C94 187 2.664 2.324 2.496 - 6CAP O11 188 2.766 2.341 2.558 - 6CAP H80 189 2.650 2.481 2.745 - 6CAP H81 190 2.509 2.462 2.853 - 6CAP H82 191 2.495 2.550 2.694 - 6CAP H83 192 2.309 2.409 2.621 - 6CAP H84 193 2.311 2.343 2.792 - 6CAP H85 194 2.303 2.236 2.656 - 6CAP H86 195 2.514 2.115 2.706 - 6CAP H87 196 2.662 2.206 2.752 - 6CAP H88 197 2.519 2.202 2.855 - 4.33450 4.33450 4.33450 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232400.0 - 197 - 1TET C1 1 1.408 2.067 1.350 - 1TET O1 2 1.332 2.050 1.252 - 1TET C2 3 1.373 2.013 1.477 - 1TET C3 4 1.467 1.995 1.573 - 1TET C4 5 1.439 1.938 1.692 - 1TET C5 6 1.312 1.882 1.724 - 1TET C6 7 1.281 1.810 1.853 - 1TET C7 8 1.323 1.859 1.981 - 1TET C8 9 1.287 1.785 2.096 - 1TET C9 10 1.208 1.664 2.089 - 1TET O2 11 1.176 1.584 2.197 - 1TET C10 12 1.251 1.605 2.314 - 1TET C11 13 1.165 1.621 1.963 - 1TET C12 14 1.204 1.693 1.854 - 1TET C13 15 1.393 1.987 1.999 - 1TET C14 16 1.345 2.106 1.935 - 1TET C15 17 1.411 2.230 1.965 - 1TET C16 18 1.527 2.227 2.044 - 1TET C17 19 1.585 2.110 2.093 - 1TET C18 20 1.515 1.990 2.075 - 1TET C19 21 1.716 2.128 2.174 - 1TET N1 22 1.822 2.136 2.072 - 1TET C20 23 1.737 2.007 2.271 - 1TET C21 24 1.214 1.897 1.628 - 1TET C22 25 1.245 1.955 1.502 - 1TET H1 26 1.568 2.028 1.549 - 1TET H2 27 1.519 1.930 1.766 - 1TET H3 28 1.319 1.821 2.193 - 1TET H4 29 1.357 1.606 2.287 - 1TET H5 30 1.241 1.539 2.400 - 1TET H6 31 1.216 1.703 2.346 - 1TET H7 32 1.107 1.530 1.949 - 1TET H8 33 1.185 1.659 1.752 - 1TET H9 34 1.260 2.101 1.868 - 1TET H10 35 1.380 2.326 1.925 - 1TET H11 36 1.571 2.325 2.061 - 1TET H12 37 1.557 1.899 2.116 - 1TET H13 38 1.709 2.219 2.234 - 1TET H14 39 1.834 2.064 2.002 - 1TET H15 40 1.746 1.915 2.214 - 1TET H16 41 1.651 2.007 2.339 - 1TET H17 42 1.831 2.024 2.324 - 1TET H18 43 1.110 1.871 1.643 - 1TET H19 44 1.168 1.954 1.425 - 2TET C23 45 1.921 2.237 2.075 - 2TET O3 46 1.913 2.317 2.174 - 2TET C24 47 2.015 2.250 1.966 - 2TET C25 48 2.069 2.372 1.936 - 2TET C26 49 2.136 2.398 1.812 - 2TET C27 50 2.158 2.294 1.719 - 2TET C28 51 2.218 2.321 1.588 - 2TET C29 52 2.348 2.268 1.553 - 2TET C30 53 2.405 2.297 1.429 - 2TET C31 54 2.339 2.375 1.338 - 2TET O4 55 2.395 2.416 1.221 - 2TET C32 56 2.536 2.401 1.200 - 2TET C33 57 2.208 2.414 1.362 - 2TET C34 58 2.152 2.395 1.490 - 2TET C35 59 2.421 2.182 1.650 - 2TET C36 60 2.473 2.060 1.607 - 2TET C37 61 2.557 1.985 1.695 - 2TET C38 62 2.587 2.031 1.816 - 2TET C39 63 2.540 2.150 1.868 - 2TET C40 64 2.457 2.225 1.784 - 2TET C41 65 2.579 2.192 2.000 - 2TET N2 66 2.463 2.265 2.061 - 2TET C42 67 2.702 2.289 1.987 - 2TET C43 68 2.109 2.163 1.759 - 2TET C44 69 2.038 2.142 1.880 - 2TET H20 70 2.034 2.460 1.988 - 2TET H21 71 2.165 2.502 1.795 - 2TET H22 72 2.505 2.262 1.406 - 2TET H23 73 2.565 2.298 1.177 - 2TET H24 74 2.584 2.435 1.292 - 2TET H25 75 2.569 2.469 1.120 - 2TET H26 76 2.158 2.460 1.277 - 2TET H27 77 2.054 2.438 1.509 - 2TET H28 78 2.453 2.018 1.510 - 2TET H29 79 2.600 1.894 1.656 - 2TET H30 80 2.658 1.977 1.879 - 2TET H31 81 2.426 2.323 1.819 - 2TET H32 82 2.604 2.106 2.063 - 2TET H33 83 2.379 2.288 2.010 - 2TET H34 84 2.689 2.346 1.894 - 2TET H35 85 2.789 2.223 1.978 - 2TET H36 86 2.720 2.353 2.074 - 2TET H37 87 2.134 2.081 1.693 - 2TET H38 88 2.008 2.039 1.897 - 3TET C45 89 2.464 2.296 2.196 - 3TET O5 90 2.550 2.240 2.264 - 3TET C46 91 2.374 2.399 2.251 - 3TET C47 92 2.295 2.482 2.172 - 3TET C48 93 2.217 2.587 2.218 - 3TET C49 94 2.214 2.611 2.356 - 3TET C50 95 2.143 2.732 2.414 - 3TET C51 96 2.078 2.738 2.540 - 3TET C52 97 2.035 2.861 2.587 - 3TET C53 98 2.033 2.978 2.508 - 3TET O6 99 1.982 3.092 2.564 - 3TET C54 100 2.015 3.215 2.499 - 3TET C55 101 2.099 2.969 2.384 - 3TET C56 102 2.154 2.850 2.332 - 3TET C57 103 2.049 2.619 2.621 - 3TET C58 104 2.063 2.621 2.760 - 3TET C59 105 2.027 2.509 2.838 - 3TET C60 106 1.964 2.403 2.774 - 3TET C61 107 1.956 2.391 2.639 - 3TET C62 108 1.994 2.504 2.565 - 3TET C63 109 1.898 2.266 2.576 - 3TET N3 110 1.997 2.223 2.477 - 3TET C64 111 1.762 2.289 2.510 - 3TET C65 112 2.291 2.528 2.445 - 3TET C66 113 2.371 2.423 2.391 - 3TET H39 114 2.286 2.458 2.066 - 3TET H40 115 2.166 2.643 2.140 - 3TET H41 116 1.982 2.869 2.680 - 3TET H42 117 2.001 3.298 2.570 - 3TET H43 118 1.946 3.239 2.417 - 3TET H44 119 2.119 3.215 2.467 - 3TET H45 120 2.104 3.053 2.315 - 3TET H46 121 2.201 2.853 2.234 - 3TET H47 122 2.102 2.708 2.813 - 3TET H48 123 2.039 2.510 2.945 - 3TET H49 124 1.919 2.322 2.832 - 3TET H50 125 1.982 2.502 2.458 - 3TET H51 126 1.875 2.188 2.649 - 3TET H52 127 1.994 2.253 2.379 - 3TET H53 128 1.712 2.196 2.480 - 3TET H54 129 1.771 2.362 2.430 - 3TET H55 130 1.698 2.328 2.589 - 3TET H56 131 2.293 2.549 2.551 - 3TET H57 132 2.444 2.368 2.450 - 4TET C67 133 2.086 2.118 2.503 - 4TET O7 134 2.085 2.072 2.616 - 4TET C68 135 2.179 2.049 2.402 - 4TET C69 136 2.182 2.094 2.272 - 4TET C70 137 2.259 2.031 2.173 - 4TET C71 138 2.328 1.910 2.200 - 4TET C72 139 2.403 1.828 2.103 - 4TET C73 140 2.527 1.762 2.120 - 4TET C74 141 2.573 1.681 2.020 - 4TET C75 142 2.508 1.667 1.897 - 4TET O8 143 2.558 1.569 1.811 - 4TET C76 144 2.492 1.552 1.688 - 4TET C77 145 2.389 1.734 1.876 - 4TET C78 146 2.341 1.811 1.979 - 4TET C79 147 2.614 1.769 2.241 - 4TET C80 148 2.653 1.653 2.301 - 4TET C81 149 2.731 1.649 2.414 - 4TET C82 150 2.774 1.770 2.469 - 4TET C83 151 2.731 1.892 2.415 - 4TET C84 152 2.644 1.894 2.299 - 4TET C85 153 2.782 2.023 2.465 - 4TET N4 154 2.662 2.106 2.500 - 4TET C86 155 2.861 2.092 2.360 - 4TET C87 156 2.329 1.872 2.335 - 4TET C88 157 2.258 1.939 2.431 - 4TET H58 158 2.139 2.188 2.239 - 4TET H59 159 2.263 2.072 2.073 - 4TET H60 160 2.664 1.627 2.043 - 4TET H61 161 2.487 1.651 1.638 - 4TET H62 162 2.387 1.522 1.704 - 4TET H63 163 2.541 1.481 1.621 - 4TET H64 164 2.333 1.739 1.782 - 4TET H65 165 2.253 1.872 1.965 - 4TET H66 166 2.618 1.557 2.263 - 4TET H67 167 2.762 1.556 2.462 - 4TET H68 168 2.847 1.770 2.548 - 4TET H69 169 2.620 1.985 2.245 - 4TET H70 170 2.845 1.996 2.550 - 4TET H71 171 2.602 2.152 2.431 - 4TET H72 172 2.953 2.034 2.342 - 4TET H73 173 2.904 2.185 2.399 - 4TET H74 174 2.803 2.111 2.270 - 4TET H75 175 2.381 1.786 2.375 - 4TET H76 176 2.275 1.904 2.532 - 5CAP C89 177 1.557 2.210 1.226 - 5CAP O9 178 1.518 2.143 1.350 - 5CAP H77 179 1.489 2.290 1.195 - 5CAP H78 180 1.563 2.144 1.139 - 5CAP H79 181 1.651 2.263 1.246 - 6CAP C90 182 2.373 2.137 2.836 - 6CAP C91 183 2.458 2.248 2.770 - 6CAP C92 184 2.573 2.297 2.863 - 6CAP C93 185 2.365 2.360 2.732 - 6CAP O10 186 2.519 2.209 2.642 - 6CAP C94 187 2.614 2.112 2.628 - 6CAP O11 188 2.654 2.036 2.715 - 6CAP H80 189 2.297 2.104 2.764 - 6CAP H81 190 2.336 2.170 2.933 - 6CAP H82 191 2.440 2.055 2.862 - 6CAP H83 192 2.632 2.375 2.815 - 6CAP H84 193 2.638 2.213 2.890 - 6CAP H85 194 2.529 2.340 2.953 - 6CAP H86 195 2.299 2.374 2.818 - 6CAP H87 196 2.426 2.449 2.716 - 6CAP H88 197 2.309 2.334 2.642 - 4.31975 4.31975 4.31975 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 233600.0 - 197 - 1TET C1 1 1.300 2.445 1.574 - 1TET O1 2 1.200 2.515 1.580 - 1TET C2 3 1.291 2.330 1.666 - 1TET C3 4 1.403 2.278 1.733 - 1TET C4 5 1.400 2.162 1.809 - 1TET C5 6 1.287 2.075 1.806 - 1TET C6 7 1.283 1.942 1.870 - 1TET C7 8 1.344 1.908 1.992 - 1TET C8 9 1.327 1.778 2.043 - 1TET C9 10 1.254 1.676 1.979 - 1TET O2 11 1.255 1.559 2.054 - 1TET C10 12 1.156 1.459 2.011 - 1TET C11 13 1.207 1.697 1.852 - 1TET C12 14 1.215 1.831 1.805 - 1TET C13 15 1.425 2.003 2.075 - 1TET C14 16 1.376 2.128 2.112 - 1TET C15 17 1.452 2.217 2.184 - 1TET C16 18 1.584 2.189 2.218 - 1TET C17 19 1.641 2.063 2.188 - 1TET C18 20 1.564 1.971 2.111 - 1TET C19 21 1.782 2.038 2.223 - 1TET N1 22 1.876 2.058 2.111 - 1TET C20 23 1.799 1.894 2.277 - 1TET C21 24 1.173 2.128 1.744 - 1TET C22 25 1.169 2.248 1.675 - 1TET H1 26 1.502 2.320 1.723 - 1TET H2 27 1.492 2.143 1.862 - 1TET H3 28 1.368 1.750 2.139 - 1TET H4 29 1.146 1.457 1.902 - 1TET H5 30 1.060 1.486 2.055 - 1TET H6 31 1.183 1.357 2.040 - 1TET H7 32 1.152 1.626 1.791 - 1TET H8 33 1.167 1.855 1.710 - 1TET H9 34 1.271 2.148 2.092 - 1TET H10 35 1.408 2.311 2.216 - 1TET H11 36 1.636 2.261 2.279 - 1TET H12 37 1.605 1.876 2.080 - 1TET H13 38 1.808 2.110 2.301 - 1TET H14 39 1.866 2.001 2.028 - 1TET H15 40 1.900 1.879 2.317 - 1TET H16 41 1.786 1.818 2.200 - 1TET H17 42 1.720 1.874 2.350 - 1TET H18 43 1.085 2.063 1.754 - 1TET H19 44 1.080 2.280 1.623 - 2TET C23 45 1.945 2.177 2.088 - 2TET O3 46 1.933 2.268 2.174 - 2TET C24 47 2.028 2.191 1.968 - 2TET C25 48 2.050 2.316 1.910 - 2TET C26 49 2.125 2.330 1.797 - 2TET C27 50 2.164 2.217 1.728 - 2TET C28 51 2.237 2.231 1.602 - 2TET C29 52 2.356 2.171 1.563 - 2TET C30 53 2.415 2.213 1.445 - 2TET C31 54 2.347 2.290 1.347 - 2TET O4 55 2.411 2.315 1.228 - 2TET C32 56 2.371 2.432 1.149 - 2TET C33 57 2.222 2.339 1.379 - 2TET C34 58 2.166 2.313 1.508 - 2TET C35 59 2.437 2.093 1.659 - 2TET C36 60 2.481 1.967 1.627 - 2TET C37 61 2.562 1.899 1.711 - 2TET C38 62 2.594 1.955 1.833 - 2TET C39 63 2.554 2.081 1.870 - 2TET C40 64 2.479 2.154 1.775 - 2TET C41 65 2.608 2.136 2.001 - 2TET N2 66 2.502 2.222 2.054 - 2TET C42 67 2.729 2.231 1.972 - 2TET C43 68 2.155 2.088 1.785 - 2TET C44 69 2.081 2.077 1.900 - 2TET H20 70 2.002 2.398 1.961 - 2TET H21 71 2.136 2.434 1.772 - 2TET H22 72 2.519 2.186 1.424 - 2TET H23 73 2.276 2.421 1.097 - 2TET H24 74 2.450 2.452 1.076 - 2TET H25 75 2.366 2.519 1.217 - 2TET H26 76 2.156 2.380 1.303 - 2TET H27 77 2.068 2.355 1.529 - 2TET H28 78 2.457 1.919 1.531 - 2TET H29 79 2.606 1.803 1.679 - 2TET H30 80 2.660 1.899 1.900 - 2TET H31 81 2.458 2.257 1.799 - 2TET H32 82 2.635 2.055 2.069 - 2TET H33 83 2.436 2.265 1.989 - 2TET H34 84 2.693 2.305 1.901 - 2TET H35 85 2.810 2.176 1.922 - 2TET H36 86 2.758 2.287 2.060 - 2TET H37 87 2.197 2.006 1.727 - 2TET H38 88 2.079 1.978 1.945 - 3TET C45 89 2.514 2.291 2.175 - 3TET O5 90 2.599 2.243 2.252 - 3TET C46 91 2.431 2.400 2.209 - 3TET C47 92 2.355 2.469 2.113 - 3TET C48 93 2.262 2.564 2.147 - 3TET C49 94 2.255 2.610 2.280 - 3TET C50 95 2.174 2.727 2.314 - 3TET C51 96 2.088 2.734 2.428 - 3TET C52 97 2.006 2.845 2.441 - 3TET C53 98 2.010 2.949 2.352 - 3TET O6 99 1.936 3.061 2.365 - 3TET C54 100 1.881 3.096 2.492 - 3TET C55 101 2.091 2.940 2.240 - 3TET C56 102 2.164 2.829 2.217 - 3TET C57 103 2.068 2.632 2.531 - 3TET C58 104 2.087 2.666 2.665 - 3TET C59 105 2.046 2.577 2.768 - 3TET C60 106 1.988 2.450 2.741 - 3TET C61 107 1.986 2.409 2.603 - 3TET C62 108 2.018 2.499 2.502 - 3TET C63 109 1.946 2.269 2.568 - 3TET N3 110 2.028 2.200 2.470 - 3TET C64 111 1.803 2.267 2.524 - 3TET C65 112 2.340 2.557 2.374 - 3TET C66 113 2.423 2.449 2.342 - 3TET H39 114 2.362 2.434 2.009 - 3TET H40 115 2.209 2.612 2.067 - 3TET H41 116 1.934 2.842 2.523 - 3TET H42 117 1.869 3.204 2.493 - 3TET H43 118 1.951 3.067 2.571 - 3TET H44 119 1.787 3.046 2.514 - 3TET H45 120 2.089 3.019 2.164 - 3TET H46 121 2.225 2.822 2.127 - 3TET H47 122 2.130 2.759 2.701 - 3TET H48 123 2.067 2.598 2.872 - 3TET H49 124 1.963 2.374 2.814 - 3TET H50 125 2.009 2.474 2.397 - 3TET H51 126 1.946 2.215 2.663 - 3TET H52 127 2.017 2.226 2.371 - 3TET H53 128 1.739 2.311 2.602 - 3TET H54 129 1.775 2.161 2.517 - 3TET H55 130 1.800 2.318 2.428 - 3TET H56 131 2.337 2.600 2.473 - 3TET H57 132 2.479 2.403 2.423 - 4TET C67 133 2.088 2.077 2.488 - 4TET O7 134 2.076 2.034 2.602 - 4TET C68 135 2.171 2.005 2.393 - 4TET C69 136 2.200 2.053 2.268 - 4TET C70 137 2.287 1.988 2.176 - 4TET C71 138 2.347 1.866 2.210 - 4TET C72 139 2.429 1.784 2.108 - 4TET C73 140 2.552 1.722 2.131 - 4TET C74 141 2.606 1.644 2.034 - 4TET C75 142 2.547 1.629 1.905 - 4TET O8 143 2.611 1.551 1.809 - 4TET C76 144 2.534 1.507 1.700 - 4TET C77 145 2.421 1.682 1.882 - 4TET C78 146 2.362 1.762 1.980 - 4TET C79 147 2.620 1.735 2.264 - 4TET C80 148 2.686 1.631 2.333 - 4TET C81 149 2.762 1.644 2.453 - 4TET C82 150 2.766 1.770 2.512 - 4TET C83 151 2.722 1.882 2.432 - 4TET C84 152 2.644 1.861 2.322 - 4TET C85 153 2.767 2.018 2.478 - 4TET N4 154 2.654 2.105 2.508 - 4TET C86 155 2.859 2.080 2.366 - 4TET C87 156 2.328 1.817 2.342 - 4TET C88 157 2.233 1.884 2.425 - 4TET H58 158 2.163 2.145 2.224 - 4TET H59 159 2.295 2.037 2.079 - 4TET H60 160 2.698 1.589 2.047 - 4TET H61 161 2.500 1.590 1.636 - 4TET H62 162 2.444 1.454 1.732 - 4TET H63 163 2.593 1.440 1.638 - 4TET H64 164 2.374 1.677 1.784 - 4TET H65 165 2.264 1.802 1.954 - 4TET H66 166 2.682 1.530 2.294 - 4TET H67 167 2.800 1.551 2.497 - 4TET H68 168 2.821 1.784 2.604 - 4TET H69 169 2.615 1.947 2.263 - 4TET H70 170 2.835 2.015 2.564 - 4TET H71 171 2.607 2.154 2.433 - 4TET H72 172 2.801 2.096 2.276 - 4TET H73 173 2.948 2.023 2.334 - 4TET H74 174 2.892 2.180 2.398 - 4TET H75 175 2.375 1.723 2.367 - 4TET H76 176 2.206 1.833 2.517 - 5CAP C89 177 1.391 2.562 1.394 - 5CAP O9 178 1.408 2.468 1.501 - 5CAP H77 179 1.484 2.582 1.339 - 5CAP H78 180 1.358 2.659 1.430 - 5CAP H79 181 1.322 2.522 1.319 - 6CAP C90 182 2.378 2.156 2.806 - 6CAP C91 183 2.450 2.276 2.748 - 6CAP C92 184 2.551 2.331 2.855 - 6CAP C93 185 2.357 2.391 2.709 - 6CAP O10 186 2.527 2.240 2.632 - 6CAP C94 187 2.619 2.133 2.635 - 6CAP O11 188 2.681 2.092 2.729 - 6CAP H80 189 2.318 2.111 2.725 - 6CAP H81 190 2.304 2.180 2.883 - 6CAP H82 191 2.443 2.075 2.842 - 6CAP H83 192 2.616 2.254 2.896 - 6CAP H84 193 2.497 2.383 2.935 - 6CAP H85 194 2.623 2.402 2.811 - 6CAP H86 195 2.291 2.347 2.634 - 6CAP H87 196 2.301 2.437 2.792 - 6CAP H88 197 2.418 2.475 2.675 - 4.32208 4.32208 4.32208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236000.0 - 197 - 1TET C1 1 1.202 2.308 1.598 - 1TET O1 2 1.087 2.311 1.551 - 1TET C2 3 1.255 2.175 1.643 - 1TET C3 4 1.385 2.163 1.686 - 1TET C4 5 1.439 2.041 1.732 - 1TET C5 6 1.355 1.926 1.742 - 1TET C6 7 1.403 1.794 1.785 - 1TET C7 8 1.468 1.781 1.914 - 1TET C8 9 1.500 1.650 1.956 - 1TET C9 10 1.471 1.531 1.877 - 1TET O2 11 1.513 1.404 1.902 - 1TET C10 12 1.567 1.374 2.029 - 1TET C11 13 1.400 1.552 1.756 - 1TET C12 14 1.373 1.678 1.707 - 1TET C13 15 1.495 1.896 2.000 - 1TET C14 16 1.399 1.991 2.039 - 1TET C15 17 1.430 2.089 2.135 - 1TET C16 18 1.561 2.102 2.189 - 1TET C17 19 1.659 2.015 2.153 - 1TET C18 20 1.625 1.911 2.060 - 1TET C19 21 1.795 2.030 2.207 - 1TET N1 22 1.873 2.080 2.091 - 1TET C20 23 1.845 1.898 2.260 - 1TET C21 24 1.224 1.933 1.685 - 1TET C22 25 1.172 2.059 1.640 - 1TET H1 26 1.458 2.243 1.685 - 1TET H2 27 1.539 2.041 1.775 - 1TET H3 28 1.552 1.646 2.052 - 1TET H4 29 1.599 1.270 2.033 - 1TET H5 30 1.490 1.385 2.106 - 1TET H6 31 1.652 1.439 2.052 - 1TET H7 32 1.384 1.462 1.696 - 1TET H8 33 1.329 1.682 1.607 - 1TET H9 34 1.300 1.989 1.993 - 1TET H10 35 1.366 2.174 2.158 - 1TET H11 36 1.584 2.188 2.251 - 1TET H12 37 1.702 1.837 2.044 - 1TET H13 38 1.790 2.103 2.288 - 1TET H14 39 1.887 2.019 2.011 - 1TET H15 40 1.873 1.824 2.183 - 1TET H16 41 1.765 1.858 2.321 - 1TET H17 42 1.929 1.918 2.326 - 1TET H18 43 1.167 1.841 1.673 - 1TET H19 44 1.071 2.062 1.602 - 2TET C23 45 1.927 2.202 2.077 - 2TET O3 46 1.926 2.279 2.176 - 2TET C24 47 2.005 2.234 1.950 - 2TET C25 48 2.057 2.364 1.939 - 2TET C26 49 2.124 2.404 1.821 - 2TET C27 50 2.141 2.306 1.714 - 2TET C28 51 2.219 2.338 1.590 - 2TET C29 52 2.329 2.257 1.553 - 2TET C30 53 2.397 2.289 1.432 - 2TET C31 54 2.363 2.400 1.358 - 2TET O4 55 2.435 2.428 1.244 - 2TET C32 56 2.396 2.535 1.160 - 2TET C33 57 2.267 2.485 1.407 - 2TET C34 58 2.190 2.454 1.514 - 2TET C35 59 2.392 2.159 1.643 - 2TET C36 60 2.436 2.038 1.591 - 2TET C37 61 2.498 1.942 1.671 - 2TET C38 62 2.525 1.969 1.799 - 2TET C39 63 2.495 2.093 1.856 - 2TET C40 64 2.428 2.185 1.774 - 2TET C41 65 2.544 2.127 1.999 - 2TET N2 66 2.466 2.235 2.058 - 2TET C42 67 2.690 2.174 1.995 - 2TET C43 68 2.085 2.181 1.724 - 2TET C44 69 2.016 2.145 1.843 - 2TET H20 70 2.041 2.433 2.020 - 2TET H21 71 2.161 2.506 1.818 - 2TET H22 72 2.486 2.238 1.396 - 2TET H23 73 2.458 2.545 1.071 - 2TET H24 74 2.408 2.628 1.216 - 2TET H25 75 2.291 2.531 1.128 - 2TET H26 76 2.243 2.575 1.352 - 2TET H27 77 2.109 2.516 1.550 - 2TET H28 78 2.424 2.013 1.486 - 2TET H29 79 2.533 1.850 1.624 - 2TET H30 80 2.584 1.899 1.858 - 2TET H31 81 2.409 2.287 1.808 - 2TET H32 82 2.536 2.036 2.060 - 2TET H33 83 2.399 2.286 1.998 - 2TET H34 84 2.731 2.181 2.096 - 2TET H35 85 2.695 2.272 1.948 - 2TET H36 86 2.749 2.098 1.943 - 2TET H37 87 2.095 2.106 1.647 - 2TET H38 88 1.986 2.041 1.860 - 3TET C45 89 2.466 2.274 2.190 - 3TET O5 90 2.525 2.204 2.270 - 3TET C46 91 2.392 2.392 2.236 - 3TET C47 92 2.323 2.473 2.146 - 3TET C48 93 2.263 2.596 2.177 - 3TET C49 94 2.259 2.637 2.309 - 3TET C50 95 2.187 2.762 2.352 - 3TET C51 96 2.112 2.777 2.474 - 3TET C52 97 2.058 2.907 2.503 - 3TET C53 98 2.059 3.012 2.412 - 3TET O6 99 2.002 3.135 2.432 - 3TET C54 100 1.916 3.169 2.537 - 3TET C55 101 2.129 2.991 2.294 - 3TET C56 102 2.198 2.871 2.272 - 3TET C57 103 2.086 2.670 2.571 - 3TET C58 104 2.095 2.699 2.708 - 3TET C59 105 2.058 2.602 2.812 - 3TET C60 106 2.009 2.477 2.775 - 3TET C61 107 2.002 2.452 2.633 - 3TET C62 108 2.049 2.541 2.538 - 3TET C63 109 1.936 2.326 2.578 - 3TET N3 110 2.016 2.245 2.483 - 3TET C64 111 1.807 2.352 2.511 - 3TET C65 112 2.334 2.563 2.401 - 3TET C66 113 2.391 2.440 2.366 - 3TET H39 114 2.322 2.441 2.042 - 3TET H40 115 2.210 2.656 2.104 - 3TET H41 116 2.012 2.932 2.598 - 3TET H42 117 1.821 3.115 2.534 - 3TET H43 118 1.904 3.277 2.540 - 3TET H44 119 1.961 3.142 2.634 - 3TET H45 120 2.146 3.071 2.223 - 3TET H46 121 2.253 2.864 2.178 - 3TET H47 122 2.138 2.794 2.738 - 3TET H48 123 2.072 2.632 2.915 - 3TET H49 124 1.977 2.404 2.850 - 3TET H50 125 2.047 2.510 2.434 - 3TET H51 126 1.913 2.259 2.661 - 3TET H52 127 2.013 2.268 2.385 - 3TET H53 128 1.829 2.405 2.417 - 3TET H54 129 1.737 2.409 2.571 - 3TET H55 130 1.762 2.254 2.494 - 3TET H56 131 2.341 2.600 2.502 - 3TET H57 132 2.433 2.379 2.446 - 4TET C67 133 2.094 2.129 2.506 - 4TET O7 134 2.111 2.099 2.622 - 4TET C68 135 2.164 2.048 2.402 - 4TET C69 136 2.189 2.099 2.275 - 4TET C70 137 2.253 2.017 2.184 - 4TET C71 138 2.281 1.879 2.206 - 4TET C72 139 2.337 1.794 2.102 - 4TET C73 140 2.454 1.716 2.123 - 4TET C74 141 2.507 1.637 2.014 - 4TET C75 142 2.444 1.636 1.891 - 4TET O8 143 2.500 1.563 1.791 - 4TET C76 144 2.437 1.539 1.669 - 4TET C77 145 2.326 1.706 1.872 - 4TET C78 146 2.275 1.784 1.971 - 4TET C79 147 2.532 1.716 2.249 - 4TET C80 148 2.556 1.594 2.320 - 4TET C81 149 2.624 1.595 2.442 - 4TET C82 150 2.676 1.710 2.490 - 4TET C83 151 2.653 1.835 2.424 - 4TET C84 152 2.580 1.832 2.302 - 4TET C85 153 2.712 1.957 2.489 - 4TET N4 154 2.606 2.054 2.516 - 4TET C86 155 2.829 2.011 2.398 - 4TET C87 156 2.254 1.829 2.338 - 4TET C88 157 2.206 1.914 2.435 - 4TET H58 158 2.169 2.200 2.242 - 4TET H59 159 2.266 2.054 2.083 - 4TET H60 160 2.592 1.573 2.032 - 4TET H61 161 2.344 1.482 1.675 - 4TET H62 162 2.518 1.485 1.620 - 4TET H63 163 2.418 1.631 1.612 - 4TET H64 164 2.267 1.703 1.781 - 4TET H65 165 2.189 1.847 1.956 - 4TET H66 166 2.523 1.499 2.279 - 4TET H67 167 2.629 1.501 2.497 - 4TET H68 168 2.726 1.705 2.586 - 4TET H69 169 2.544 1.917 2.243 - 4TET H70 170 2.754 1.932 2.587 - 4TET H71 171 2.554 2.087 2.435 - 4TET H72 172 2.790 2.047 2.302 - 4TET H73 173 2.899 1.930 2.379 - 4TET H74 174 2.873 2.096 2.452 - 4TET H75 175 2.277 1.726 2.368 - 4TET H76 176 2.208 1.881 2.539 - 5CAP C89 177 1.237 2.537 1.556 - 5CAP O9 178 1.290 2.410 1.609 - 5CAP H77 179 1.319 2.610 1.562 - 5CAP H78 180 1.154 2.576 1.614 - 5CAP H79 181 1.212 2.519 1.452 - 6CAP C90 182 2.479 2.236 2.891 - 6CAP C91 183 2.478 2.307 2.753 - 6CAP C92 184 2.594 2.412 2.745 - 6CAP C93 185 2.342 2.387 2.741 - 6CAP O10 186 2.491 2.222 2.637 - 6CAP C94 187 2.596 2.130 2.629 - 6CAP O11 188 2.687 2.116 2.712 - 6CAP H80 189 2.406 2.154 2.894 - 6CAP H81 190 2.446 2.307 2.966 - 6CAP H82 191 2.580 2.200 2.909 - 6CAP H83 192 2.598 2.483 2.829 - 6CAP H84 193 2.577 2.480 2.661 - 6CAP H85 194 2.696 2.374 2.736 - 6CAP H86 195 2.343 2.450 2.651 - 6CAP H87 196 2.249 2.329 2.738 - 6CAP H88 197 2.324 2.458 2.822 - 4.33268 4.33268 4.33268 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236200.0 - 197 - 1TET C1 1 1.522 1.928 1.422 - 1TET O1 2 1.435 1.887 1.346 - 1TET C2 3 1.565 1.854 1.540 - 1TET C3 4 1.645 1.908 1.636 - 1TET C4 5 1.662 1.843 1.757 - 1TET C5 6 1.600 1.721 1.788 - 1TET C6 7 1.616 1.651 1.920 - 1TET C7 8 1.596 1.710 2.043 - 1TET C8 9 1.618 1.642 2.168 - 1TET C9 10 1.663 1.509 2.173 - 1TET O2 11 1.688 1.424 2.278 - 1TET C10 12 1.669 1.475 2.409 - 1TET C11 13 1.683 1.451 2.050 - 1TET C12 14 1.660 1.519 1.926 - 1TET C13 15 1.548 1.853 2.050 - 1TET C14 16 1.414 1.889 2.018 - 1TET C15 17 1.372 2.023 2.022 - 1TET C16 18 1.468 2.117 2.058 - 1TET C17 19 1.602 2.085 2.086 - 1TET C18 20 1.641 1.950 2.083 - 1TET C19 21 1.703 2.186 2.142 - 1TET N1 22 1.805 2.213 2.040 - 1TET C20 23 1.766 2.139 2.279 - 1TET C21 24 1.529 1.657 1.694 - 1TET C22 25 1.507 1.725 1.566 - 1TET H1 26 1.697 2.001 1.616 - 1TET H2 27 1.726 1.891 1.830 - 1TET H3 28 1.592 1.689 2.262 - 1TET H4 29 1.562 1.490 2.430 - 1TET H5 30 1.724 1.569 2.413 - 1TET H6 31 1.706 1.405 2.485 - 1TET H7 32 1.726 1.351 2.055 - 1TET H8 33 1.692 1.470 1.834 - 1TET H9 34 1.343 1.811 1.993 - 1TET H10 35 1.275 2.062 1.990 - 1TET H11 36 1.435 2.221 2.059 - 1TET H12 37 1.742 1.926 2.112 - 1TET H13 38 1.643 2.276 2.162 - 1TET H14 39 1.813 2.138 1.973 - 1TET H15 40 1.819 2.220 2.329 - 1TET H16 41 1.825 2.048 2.264 - 1TET H17 42 1.693 2.106 2.353 - 1TET H18 43 1.469 1.568 1.711 - 1TET H19 44 1.440 1.676 1.497 - 2TET C23 45 1.872 2.335 2.031 - 2TET O3 46 1.844 2.431 2.108 - 2TET C24 47 1.968 2.351 1.919 - 2TET C25 48 2.008 2.474 1.876 - 2TET C26 49 2.096 2.492 1.767 - 2TET C27 50 2.146 2.376 1.700 - 2TET C28 51 2.226 2.399 1.575 - 2TET C29 52 2.337 2.319 1.543 - 2TET C30 53 2.395 2.331 1.418 - 2TET C31 54 2.347 2.429 1.330 - 2TET O4 55 2.403 2.456 1.206 - 2TET C32 56 2.544 2.420 1.192 - 2TET C33 57 2.247 2.521 1.369 - 2TET C34 58 2.177 2.496 1.484 - 2TET C35 59 2.396 2.227 1.637 - 2TET C36 60 2.419 2.094 1.596 - 2TET C37 61 2.477 2.000 1.687 - 2TET C38 62 2.504 2.037 1.814 - 2TET C39 63 2.483 2.168 1.861 - 2TET C40 64 2.436 2.263 1.765 - 2TET C41 65 2.525 2.214 2.000 - 2TET N2 66 2.423 2.295 2.061 - 2TET C42 67 2.660 2.282 1.996 - 2TET C43 68 2.107 2.248 1.751 - 2TET C44 69 2.022 2.236 1.858 - 2TET H20 70 1.964 2.564 1.917 - 2TET H21 71 2.111 2.593 1.728 - 2TET H22 72 2.475 2.263 1.389 - 2TET H23 73 2.607 2.446 1.278 - 2TET H24 74 2.581 2.474 1.104 - 2TET H25 75 2.560 2.311 1.184 - 2TET H26 76 2.216 2.610 1.314 - 2TET H27 77 2.092 2.561 1.505 - 2TET H28 78 2.402 2.077 1.490 - 2TET H29 79 2.507 1.902 1.651 - 2TET H30 80 2.542 1.957 1.877 - 2TET H31 81 2.426 2.369 1.785 - 2TET H32 82 2.546 2.129 2.066 - 2TET H33 83 2.365 2.346 1.995 - 2TET H34 84 2.701 2.298 2.095 - 2TET H35 85 2.658 2.377 1.940 - 2TET H36 86 2.724 2.210 1.944 - 2TET H37 87 2.130 2.156 1.698 - 2TET H38 88 1.987 2.136 1.883 - 3TET C45 89 2.413 2.329 2.195 - 3TET O5 90 2.487 2.267 2.271 - 3TET C46 91 2.319 2.434 2.244 - 3TET C47 92 2.232 2.506 2.155 - 3TET C48 93 2.150 2.610 2.200 - 3TET C49 94 2.153 2.652 2.335 - 3TET C50 95 2.074 2.769 2.378 - 3TET C51 96 2.012 2.778 2.508 - 3TET C52 97 1.956 2.901 2.544 - 3TET C53 98 1.960 3.010 2.456 - 3TET O6 99 1.901 3.126 2.505 - 3TET C54 100 1.929 3.243 2.427 - 3TET C55 101 2.013 3.001 2.327 - 3TET C56 102 2.073 2.882 2.293 - 3TET C57 103 2.007 2.669 2.603 - 3TET C58 104 2.042 2.697 2.738 - 3TET C59 105 2.031 2.596 2.840 - 3TET C60 106 1.986 2.470 2.801 - 3TET C61 107 1.949 2.442 2.670 - 3TET C62 108 1.965 2.537 2.571 - 3TET C63 109 1.898 2.303 2.637 - 3TET N3 110 1.988 2.250 2.533 - 3TET C64 111 1.756 2.310 2.582 - 3TET C65 112 2.250 2.588 2.423 - 3TET C66 113 2.320 2.476 2.384 - 3TET H39 114 2.226 2.478 2.050 - 3TET H40 115 2.083 2.654 2.127 - 3TET H41 116 1.907 2.920 2.639 - 3TET H42 117 1.888 3.235 2.325 - 3TET H43 118 2.036 3.265 2.419 - 3TET H44 119 1.876 3.324 2.477 - 3TET H45 120 2.017 3.082 2.255 - 3TET H46 121 2.109 2.877 2.190 - 3TET H47 122 2.075 2.794 2.774 - 3TET H48 123 2.059 2.620 2.942 - 3TET H49 124 1.982 2.387 2.871 - 3TET H50 125 1.953 2.506 2.468 - 3TET H51 126 1.895 2.245 2.729 - 3TET H52 127 2.033 2.312 2.466 - 3TET H53 128 1.695 2.366 2.654 - 3TET H54 129 1.713 2.210 2.575 - 3TET H55 130 1.750 2.357 2.484 - 3TET H56 131 2.248 2.627 2.524 - 3TET H57 132 2.394 2.425 2.445 - 4TET C67 133 2.026 2.115 2.526 - 4TET O7 134 1.978 2.032 2.603 - 4TET C68 135 2.106 2.058 2.417 - 4TET C69 136 2.135 2.134 2.304 - 4TET C70 137 2.207 2.079 2.197 - 4TET C71 138 2.241 1.936 2.191 - 4TET C72 139 2.289 1.874 2.073 - 4TET C73 140 2.401 1.790 2.069 - 4TET C74 141 2.434 1.733 1.948 - 4TET C75 142 2.364 1.740 1.836 - 4TET O8 143 2.409 1.676 1.717 - 4TET C76 144 2.301 1.605 1.653 - 4TET C77 145 2.256 1.829 1.838 - 4TET C78 146 2.217 1.897 1.955 - 4TET C79 147 2.492 1.778 2.191 - 4TET C80 148 2.517 1.656 2.248 - 4TET C81 149 2.603 1.646 2.358 - 4TET C82 150 2.674 1.756 2.404 - 4TET C83 151 2.648 1.883 2.351 - 4TET C84 152 2.554 1.892 2.241 - 4TET C85 153 2.703 2.003 2.423 - 4TET N4 154 2.587 2.088 2.463 - 4TET C86 155 2.794 2.080 2.323 - 4TET C87 156 2.210 1.863 2.308 - 4TET C88 157 2.140 1.919 2.416 - 4TET H58 158 2.101 2.237 2.292 - 4TET H59 159 2.221 2.135 2.105 - 4TET H60 160 2.524 1.671 1.938 - 4TET H61 161 2.238 1.679 1.604 - 4TET H62 162 2.250 1.542 1.725 - 4TET H63 163 2.334 1.540 1.572 - 4TET H64 164 2.186 1.843 1.757 - 4TET H65 165 2.130 1.962 1.956 - 4TET H66 166 2.464 1.567 2.215 - 4TET H67 167 2.624 1.552 2.408 - 4TET H68 168 2.741 1.747 2.489 - 4TET H69 169 2.526 1.987 2.196 - 4TET H70 170 2.757 1.975 2.514 - 4TET H71 171 2.562 2.157 2.392 - 4TET H72 172 2.845 2.164 2.369 - 4TET H73 173 2.730 2.115 2.241 - 4TET H74 174 2.873 2.015 2.284 - 4TET H75 175 2.240 1.759 2.314 - 4TET H76 176 2.117 1.856 2.502 - 5CAP C89 177 1.521 2.140 1.295 - 5CAP O9 178 1.585 2.051 1.396 - 5CAP H77 179 1.415 2.154 1.319 - 5CAP H78 180 1.531 2.092 1.197 - 5CAP H79 181 1.583 2.228 1.310 - 6CAP C90 182 2.326 2.135 2.797 - 6CAP C91 183 2.412 2.256 2.742 - 6CAP C92 184 2.515 2.284 2.850 - 6CAP C93 185 2.328 2.381 2.737 - 6CAP O10 186 2.469 2.223 2.612 - 6CAP C94 187 2.556 2.122 2.592 - 6CAP O11 188 2.619 2.063 2.679 - 6CAP H80 189 2.225 2.126 2.754 - 6CAP H81 190 2.314 2.139 2.906 - 6CAP H82 191 2.379 2.040 2.785 - 6CAP H83 192 2.467 2.311 2.945 - 6CAP H84 193 2.569 2.377 2.825 - 6CAP H85 194 2.585 2.203 2.872 - 6CAP H86 195 2.287 2.413 2.833 - 6CAP H87 196 2.382 2.464 2.690 - 6CAP H88 197 2.245 2.350 2.674 - 4.32065 4.32065 4.32065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236800.0 - 197 - 1TET C1 1 1.402 2.123 1.395 - 1TET O1 2 1.326 2.091 1.303 - 1TET C2 3 1.445 2.017 1.489 - 1TET C3 4 1.545 2.044 1.588 - 1TET C4 5 1.589 1.945 1.677 - 1TET C5 6 1.519 1.818 1.677 - 1TET C6 7 1.547 1.710 1.777 - 1TET C7 8 1.564 1.727 1.915 - 1TET C8 9 1.601 1.620 2.000 - 1TET C9 10 1.633 1.495 1.943 - 1TET O2 11 1.670 1.403 2.040 - 1TET C10 12 1.730 1.279 1.998 - 1TET C11 13 1.624 1.475 1.806 - 1TET C12 14 1.581 1.586 1.731 - 1TET C13 15 1.545 1.860 1.979 - 1TET C14 16 1.418 1.917 1.961 - 1TET C15 17 1.392 2.040 2.013 - 1TET C16 18 1.487 2.109 2.101 - 1TET C17 19 1.615 2.052 2.121 - 1TET C18 20 1.643 1.926 2.058 - 1TET C19 21 1.711 2.130 2.211 - 1TET N1 22 1.821 2.180 2.123 - 1TET C20 23 1.766 2.031 2.315 - 1TET C21 24 1.420 1.793 1.578 - 1TET C22 25 1.384 1.888 1.486 - 1TET H1 26 1.590 2.142 1.594 - 1TET H2 27 1.672 1.965 1.745 - 1TET H3 28 1.614 1.622 2.108 - 1TET H4 29 1.763 1.228 2.089 - 1TET H5 30 1.812 1.296 1.927 - 1TET H6 31 1.654 1.214 1.953 - 1TET H7 32 1.658 1.378 1.771 - 1TET H8 33 1.571 1.571 1.623 - 1TET H9 34 1.343 1.867 1.903 - 1TET H10 35 1.296 2.080 1.981 - 1TET H11 36 1.463 2.202 2.152 - 1TET H12 37 1.739 1.881 2.079 - 1TET H13 38 1.659 2.207 2.268 - 1TET H14 39 1.825 2.124 2.038 - 1TET H15 40 1.693 1.965 2.363 - 1TET H16 41 1.812 2.087 2.397 - 1TET H17 42 1.849 1.978 2.267 - 1TET H18 43 1.367 1.698 1.578 - 1TET H19 44 1.305 1.863 1.416 - 2TET C23 45 1.886 2.297 2.122 - 2TET O3 46 1.880 2.361 2.224 - 2TET C24 47 1.965 2.334 2.005 - 2TET C25 48 1.991 2.464 1.968 - 2TET C26 49 2.062 2.492 1.848 - 2TET C27 50 2.110 2.383 1.771 - 2TET C28 51 2.168 2.393 1.633 - 2TET C29 52 2.282 2.327 1.582 - 2TET C30 53 2.318 2.344 1.449 - 2TET C31 54 2.255 2.441 1.366 - 2TET O4 55 2.281 2.468 1.233 - 2TET C32 56 2.359 2.369 1.168 - 2TET C33 57 2.147 2.510 1.422 - 2TET C34 58 2.104 2.486 1.548 - 2TET C35 59 2.376 2.237 1.665 - 2TET C36 60 2.416 2.111 1.617 - 2TET C37 61 2.482 2.022 1.703 - 2TET C38 62 2.520 2.058 1.831 - 2TET C39 63 2.485 2.184 1.879 - 2TET C40 64 2.407 2.272 1.797 - 2TET C41 65 2.535 2.225 2.018 - 2TET N2 66 2.439 2.313 2.089 - 2TET C42 67 2.667 2.298 2.001 - 2TET C43 68 2.093 2.251 1.815 - 2TET C44 69 2.023 2.226 1.928 - 2TET H20 70 1.947 2.542 2.029 - 2TET H21 71 2.075 2.595 1.816 - 2TET H22 72 2.407 2.297 1.408 - 2TET H23 73 2.465 2.372 1.193 - 2TET H24 74 2.347 2.368 1.059 - 2TET H25 75 2.316 2.271 1.192 - 2TET H26 76 2.087 2.581 1.365 - 2TET H27 77 2.017 2.539 1.586 - 2TET H28 78 2.389 2.084 1.515 - 2TET H29 79 2.500 1.920 1.670 - 2TET H30 80 2.575 1.989 1.895 - 2TET H31 81 2.384 2.369 1.841 - 2TET H32 82 2.554 2.135 2.077 - 2TET H33 83 2.379 2.372 2.032 - 2TET H34 84 2.668 2.391 1.942 - 2TET H35 85 2.737 2.235 1.947 - 2TET H36 86 2.705 2.319 2.102 - 2TET H37 87 2.134 2.169 1.757 - 2TET H38 88 2.020 2.123 1.961 - 3TET C45 89 2.439 2.338 2.224 - 3TET O5 90 2.517 2.277 2.297 - 3TET C46 91 2.352 2.455 2.277 - 3TET C47 92 2.262 2.528 2.193 - 3TET C48 93 2.190 2.642 2.240 - 3TET C49 94 2.200 2.684 2.377 - 3TET C50 95 2.121 2.793 2.432 - 3TET C51 96 2.072 2.795 2.569 - 3TET C52 97 2.003 2.915 2.612 - 3TET C53 98 1.986 3.031 2.535 - 3TET O6 99 1.906 3.130 2.594 - 3TET C54 100 1.840 3.215 2.497 - 3TET C55 101 2.044 3.033 2.405 - 3TET C56 102 2.109 2.915 2.351 - 3TET C57 103 2.068 2.675 2.660 - 3TET C58 104 2.096 2.692 2.792 - 3TET C59 105 2.095 2.585 2.879 - 3TET C60 106 2.054 2.454 2.827 - 3TET C61 107 2.010 2.441 2.694 - 3TET C62 108 2.031 2.553 2.611 - 3TET C63 109 1.952 2.314 2.644 - 3TET N3 110 2.045 2.252 2.547 - 3TET C64 111 1.821 2.343 2.571 - 3TET C65 112 2.295 2.608 2.453 - 3TET C66 113 2.360 2.496 2.407 - 3TET H39 114 2.248 2.492 2.092 - 3TET H40 115 2.112 2.684 2.180 - 3TET H41 116 1.946 2.912 2.704 - 3TET H42 117 1.907 3.278 2.437 - 3TET H43 118 1.770 3.286 2.543 - 3TET H44 119 1.786 3.153 2.424 - 3TET H45 120 2.031 3.124 2.347 - 3TET H46 121 2.152 2.916 2.251 - 3TET H47 122 2.122 2.787 2.839 - 3TET H48 123 2.119 2.586 2.984 - 3TET H49 124 2.064 2.368 2.892 - 3TET H50 125 2.011 2.557 2.504 - 3TET H51 126 1.939 2.246 2.729 - 3TET H52 127 2.088 2.311 2.476 - 3TET H53 128 1.763 2.253 2.550 - 3TET H54 129 1.832 2.397 2.477 - 3TET H55 130 1.757 2.405 2.635 - 3TET H56 131 2.323 2.634 2.556 - 3TET H57 132 2.419 2.446 2.483 - 4TET C67 133 2.066 2.116 2.540 - 4TET O7 134 2.023 2.041 2.626 - 4TET C68 135 2.142 2.054 2.428 - 4TET C69 136 2.162 2.121 2.305 - 4TET C70 137 2.225 2.058 2.196 - 4TET C71 138 2.270 1.924 2.210 - 4TET C72 139 2.322 1.857 2.091 - 4TET C73 140 2.440 1.787 2.085 - 4TET C74 141 2.470 1.710 1.969 - 4TET C75 142 2.385 1.705 1.861 - 4TET O8 143 2.417 1.621 1.753 - 4TET C76 144 2.311 1.570 1.670 - 4TET C77 145 2.268 1.782 1.869 - 4TET C78 146 2.237 1.857 1.978 - 4TET C79 147 2.540 1.776 2.194 - 4TET C80 148 2.611 1.651 2.218 - 4TET C81 149 2.717 1.640 2.308 - 4TET C82 150 2.764 1.753 2.372 - 4TET C83 151 2.692 1.877 2.356 - 4TET C84 152 2.578 1.884 2.269 - 4TET C85 153 2.739 2.006 2.423 - 4TET N4 154 2.621 2.083 2.478 - 4TET C86 155 2.818 2.085 2.318 - 4TET C87 156 2.256 1.860 2.330 - 4TET C88 157 2.203 1.928 2.438 - 4TET H58 158 2.115 2.219 2.297 - 4TET H59 159 2.229 2.108 2.100 - 4TET H60 160 2.561 1.649 1.969 - 4TET H61 161 2.349 1.499 1.598 - 4TET H62 162 2.264 1.655 1.619 - 4TET H63 163 2.236 1.522 1.733 - 4TET H64 164 2.202 1.791 1.782 - 4TET H65 165 2.146 1.916 1.976 - 4TET H66 166 2.582 1.561 2.166 - 4TET H67 167 2.762 1.543 2.328 - 4TET H68 168 2.853 1.753 2.435 - 4TET H69 169 2.532 1.980 2.246 - 4TET H70 170 2.801 1.985 2.512 - 4TET H71 171 2.560 2.138 2.418 - 4TET H72 172 2.839 2.186 2.358 - 4TET H73 173 2.757 2.092 2.228 - 4TET H74 174 2.916 2.048 2.287 - 4TET H75 175 2.299 1.761 2.340 - 4TET H76 176 2.203 1.886 2.538 - 5CAP C89 177 1.387 2.348 1.340 - 5CAP O9 178 1.441 2.245 1.426 - 5CAP H77 179 1.278 2.351 1.348 - 5CAP H78 180 1.406 2.325 1.234 - 5CAP H79 181 1.424 2.448 1.361 - 6CAP C90 182 2.359 2.055 2.826 - 6CAP C91 183 2.433 2.183 2.776 - 6CAP C92 184 2.557 2.212 2.869 - 6CAP C93 185 2.342 2.300 2.773 - 6CAP O10 186 2.467 2.150 2.642 - 6CAP C94 187 2.579 2.073 2.607 - 6CAP O11 188 2.634 1.991 2.679 - 6CAP H80 189 2.431 1.974 2.833 - 6CAP H81 190 2.271 2.034 2.764 - 6CAP H82 191 2.329 2.069 2.930 - 6CAP H83 192 2.601 2.116 2.898 - 6CAP H84 193 2.525 2.262 2.961 - 6CAP H85 194 2.641 2.268 2.825 - 6CAP H86 195 2.296 2.320 2.869 - 6CAP H87 196 2.401 2.388 2.745 - 6CAP H88 197 2.259 2.285 2.703 - 4.32026 4.32026 4.32026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240600.0 - 197 - 1TET C1 1 1.069 2.336 1.717 - 1TET O1 2 0.952 2.347 1.747 - 1TET C2 3 1.133 2.198 1.739 - 1TET C3 4 1.276 2.191 1.751 - 1TET C4 5 1.343 2.068 1.773 - 1TET C5 6 1.267 1.951 1.782 - 1TET C6 7 1.333 1.821 1.797 - 1TET C7 8 1.426 1.794 1.900 - 1TET C8 9 1.494 1.672 1.897 - 1TET C9 10 1.462 1.570 1.811 - 1TET O2 11 1.519 1.447 1.806 - 1TET C10 12 1.646 1.435 1.879 - 1TET C11 13 1.375 1.599 1.711 - 1TET C12 14 1.310 1.722 1.704 - 1TET C13 15 1.463 1.888 2.011 - 1TET C14 16 1.367 1.951 2.090 - 1TET C15 17 1.403 2.039 2.198 - 1TET C16 18 1.533 2.068 2.223 - 1TET C17 19 1.634 1.998 2.157 - 1TET C18 20 1.599 1.906 2.049 - 1TET C19 21 1.779 2.006 2.210 - 1TET N1 22 1.863 2.052 2.105 - 1TET C20 23 1.846 1.880 2.267 - 1TET C21 24 1.128 1.963 1.762 - 1TET C22 25 1.056 2.082 1.741 - 1TET H1 26 1.337 2.280 1.759 - 1TET H2 27 1.452 2.069 1.775 - 1TET H3 28 1.559 1.651 1.981 - 1TET H4 29 1.709 1.514 1.837 - 1TET H5 30 1.694 1.338 1.858 - 1TET H6 31 1.637 1.451 1.986 - 1TET H7 32 1.349 1.516 1.646 - 1TET H8 33 1.237 1.740 1.626 - 1TET H9 34 1.261 1.937 2.068 - 1TET H10 35 1.325 2.089 2.255 - 1TET H11 36 1.569 2.138 2.298 - 1TET H12 37 1.679 1.852 1.999 - 1TET H13 38 1.774 2.076 2.294 - 1TET H14 39 1.889 1.982 2.037 - 1TET H15 40 1.869 1.804 2.191 - 1TET H16 41 1.780 1.834 2.341 - 1TET H17 42 1.942 1.903 2.314 - 1TET H18 43 1.070 1.871 1.763 - 1TET H19 44 0.948 2.081 1.733 - 2TET C23 45 1.913 2.181 2.085 - 2TET O3 46 1.913 2.254 2.179 - 2TET C24 47 1.982 2.219 1.965 - 2TET C25 48 1.998 2.355 1.929 - 2TET C26 49 2.078 2.395 1.822 - 2TET C27 50 2.140 2.306 1.741 - 2TET C28 51 2.216 2.343 1.613 - 2TET C29 52 2.341 2.277 1.575 - 2TET C30 53 2.405 2.319 1.459 - 2TET C31 54 2.352 2.410 1.370 - 2TET O4 55 2.429 2.442 1.258 - 2TET C32 56 2.351 2.418 1.144 - 2TET C33 57 2.232 2.474 1.402 - 2TET C34 58 2.167 2.445 1.521 - 2TET C35 59 2.409 2.182 1.658 - 2TET C36 60 2.443 2.061 1.596 - 2TET C37 61 2.523 1.967 1.666 - 2TET C38 62 2.561 1.995 1.794 - 2TET C39 63 2.526 2.112 1.862 - 2TET C40 64 2.446 2.200 1.794 - 2TET C41 65 2.585 2.135 2.004 - 2TET N2 66 2.523 2.253 2.059 - 2TET C42 67 2.733 2.162 1.998 - 2TET C43 68 2.119 2.173 1.771 - 2TET C44 69 2.039 2.125 1.876 - 2TET H20 70 1.958 2.432 1.994 - 2TET H21 71 2.098 2.502 1.807 - 2TET H22 72 2.491 2.261 1.428 - 2TET H23 73 2.320 2.515 1.103 - 2TET H24 74 2.264 2.354 1.164 - 2TET H25 75 2.408 2.379 1.059 - 2TET H26 76 2.204 2.553 1.334 - 2TET H27 77 2.074 2.491 1.549 - 2TET H28 78 2.412 2.030 1.496 - 2TET H29 79 2.549 1.873 1.618 - 2TET H30 80 2.622 1.918 1.841 - 2TET H31 81 2.407 2.288 1.846 - 2TET H32 82 2.569 2.048 2.068 - 2TET H33 83 2.494 2.323 1.991 - 2TET H34 84 2.787 2.077 1.956 - 2TET H35 85 2.779 2.175 2.096 - 2TET H36 86 2.754 2.250 1.937 - 2TET H37 87 2.161 2.096 1.706 - 2TET H38 88 2.016 2.019 1.886 - 3TET C45 89 2.500 2.279 2.193 - 3TET O5 90 2.552 2.206 2.276 - 3TET C46 91 2.413 2.399 2.236 - 3TET C47 92 2.324 2.449 2.147 - 3TET C48 93 2.258 2.569 2.168 - 3TET C49 94 2.263 2.626 2.297 - 3TET C50 95 2.191 2.753 2.321 - 3TET C51 96 2.113 2.773 2.432 - 3TET C52 97 2.058 2.902 2.441 - 3TET C53 98 2.070 3.009 2.347 - 3TET O6 99 2.008 3.133 2.359 - 3TET C54 100 1.972 3.182 2.485 - 3TET C55 101 2.153 2.976 2.240 - 3TET C56 102 2.217 2.854 2.228 - 3TET C57 103 2.086 2.671 2.534 - 3TET C58 104 2.111 2.705 2.666 - 3TET C59 105 2.086 2.609 2.764 - 3TET C60 106 2.033 2.484 2.730 - 3TET C61 107 2.002 2.454 2.599 - 3TET C62 108 2.029 2.549 2.499 - 3TET C63 109 1.951 2.317 2.556 - 3TET N3 110 2.035 2.254 2.455 - 3TET C64 111 1.816 2.342 2.503 - 3TET C65 112 2.344 2.565 2.395 - 3TET C66 113 2.417 2.457 2.361 - 3TET H39 114 2.304 2.408 2.048 - 3TET H40 115 2.210 2.618 2.084 - 3TET H41 116 2.002 2.920 2.533 - 3TET H42 117 1.917 3.107 2.542 - 3TET H43 118 1.904 3.267 2.475 - 3TET H44 119 2.057 3.216 2.546 - 3TET H45 120 2.170 3.055 2.167 - 3TET H46 121 2.281 2.835 2.143 - 3TET H47 122 2.152 2.804 2.688 - 3TET H48 123 2.115 2.639 2.864 - 3TET H49 124 2.022 2.407 2.806 - 3TET H50 125 2.011 2.532 2.394 - 3TET H51 126 1.932 2.249 2.640 - 3TET H52 127 1.997 2.244 2.361 - 3TET H53 128 1.768 2.246 2.483 - 3TET H54 129 1.818 2.394 2.407 - 3TET H55 130 1.759 2.401 2.577 - 3TET H56 131 2.361 2.609 2.493 - 3TET H57 132 2.490 2.425 2.435 - 4TET C67 133 2.122 2.151 2.487 - 4TET O7 134 2.141 2.126 2.605 - 4TET C68 135 2.172 2.067 2.377 - 4TET C69 136 2.204 2.126 2.255 - 4TET C70 137 2.266 2.042 2.157 - 4TET C71 138 2.291 1.912 2.181 - 4TET C72 139 2.352 1.826 2.076 - 4TET C73 140 2.465 1.739 2.097 - 4TET C74 141 2.517 1.662 1.987 - 4TET C75 142 2.456 1.678 1.860 - 4TET O8 143 2.487 1.606 1.747 - 4TET C76 144 2.617 1.550 1.746 - 4TET C77 145 2.352 1.760 1.844 - 4TET C78 146 2.290 1.832 1.950 - 4TET C79 147 2.541 1.732 2.220 - 4TET C80 148 2.573 1.605 2.270 - 4TET C81 149 2.644 1.590 2.387 - 4TET C82 150 2.681 1.697 2.462 - 4TET C83 151 2.656 1.824 2.417 - 4TET C84 152 2.587 1.845 2.293 - 4TET C85 153 2.710 1.936 2.500 - 4TET N4 154 2.607 2.035 2.539 - 4TET C86 155 2.818 2.005 2.427 - 4TET C87 156 2.260 1.852 2.306 - 4TET C88 157 2.204 1.933 2.408 - 4TET H58 158 2.186 2.229 2.232 - 4TET H59 159 2.293 2.086 2.062 - 4TET H60 160 2.609 1.607 2.004 - 4TET H61 161 2.627 1.482 1.832 - 4TET H62 162 2.693 1.626 1.764 - 4TET H63 163 2.648 1.498 1.655 - 4TET H64 164 2.312 1.771 1.744 - 4TET H65 165 2.199 1.887 1.930 - 4TET H66 166 2.535 1.518 2.219 - 4TET H67 167 2.673 1.491 2.424 - 4TET H68 168 2.731 1.679 2.558 - 4TET H69 169 2.576 1.945 2.250 - 4TET H70 170 2.750 1.886 2.589 - 4TET H71 171 2.560 2.087 2.464 - 4TET H72 172 2.775 2.059 2.341 - 4TET H73 173 2.897 1.936 2.393 - 4TET H74 174 2.860 2.089 2.482 - 4TET H75 175 2.273 1.746 2.322 - 4TET H76 176 2.175 1.891 2.504 - 5CAP C89 177 1.111 2.566 1.665 - 5CAP O9 178 1.157 2.434 1.691 - 5CAP H77 179 1.190 2.639 1.683 - 5CAP H78 180 1.026 2.592 1.730 - 5CAP H79 181 1.080 2.574 1.560 - 6CAP C90 182 2.440 2.174 2.874 - 6CAP C91 183 2.500 2.276 2.780 - 6CAP C92 184 2.614 2.346 2.850 - 6CAP C93 185 2.385 2.379 2.747 - 6CAP O10 186 2.527 2.218 2.659 - 6CAP C94 187 2.613 2.115 2.649 - 6CAP O11 188 2.702 2.090 2.727 - 6CAP H80 189 2.405 2.215 2.969 - 6CAP H81 190 2.503 2.094 2.913 - 6CAP H82 191 2.357 2.130 2.818 - 6CAP H83 192 2.573 2.399 2.935 - 6CAP H84 193 2.653 2.424 2.784 - 6CAP H85 194 2.703 2.287 2.877 - 6CAP H86 195 2.424 2.457 2.682 - 6CAP H87 196 2.303 2.330 2.693 - 6CAP H88 197 2.351 2.427 2.839 - 4.33318 4.33318 4.33318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 243000.0 - 197 - 1TET C1 1 2.001 2.559 1.902 - 1TET O1 2 2.081 2.492 1.830 - 1TET C2 3 1.858 2.524 1.907 - 1TET C3 4 1.825 2.396 1.871 - 1TET C4 5 1.696 2.361 1.868 - 1TET C5 6 1.591 2.441 1.907 - 1TET C6 7 1.453 2.390 1.896 - 1TET C7 8 1.375 2.333 1.999 - 1TET C8 9 1.237 2.315 1.980 - 1TET C9 10 1.175 2.356 1.857 - 1TET O2 11 1.038 2.331 1.841 - 1TET C10 12 0.966 2.386 1.731 - 1TET C11 13 1.254 2.421 1.757 - 1TET C12 14 1.388 2.434 1.778 - 1TET C13 15 1.437 2.289 2.130 - 1TET C14 16 1.377 2.337 2.249 - 1TET C15 17 1.430 2.298 2.370 - 1TET C16 18 1.535 2.203 2.374 - 1TET C17 19 1.587 2.146 2.254 - 1TET C18 20 1.539 2.195 2.131 - 1TET C19 21 1.698 2.045 2.272 - 1TET N1 22 1.770 2.013 2.141 - 1TET C20 23 1.634 1.910 2.312 - 1TET C21 24 1.623 2.574 1.947 - 1TET C22 25 1.754 2.617 1.953 - 1TET H1 26 1.903 2.324 1.849 - 1TET H2 27 1.672 2.259 1.837 - 1TET H3 28 1.174 2.269 2.054 - 1TET H4 29 1.003 2.363 1.630 - 1TET H5 30 0.972 2.495 1.739 - 1TET H6 31 0.865 2.347 1.739 - 1TET H7 32 1.207 2.454 1.665 - 1TET H8 33 1.439 2.474 1.691 - 1TET H9 34 1.291 2.402 2.240 - 1TET H10 35 1.388 2.332 2.465 - 1TET H11 36 1.564 2.165 2.471 - 1TET H12 37 1.573 2.163 2.033 - 1TET H13 38 1.771 2.077 2.348 - 1TET H14 39 1.713 1.993 2.059 - 1TET H15 40 1.574 1.887 2.225 - 1TET H16 41 1.573 1.934 2.399 - 1TET H17 42 1.712 1.834 2.330 - 1TET H18 43 1.535 2.637 1.958 - 1TET H19 44 1.778 2.716 1.990 - 2TET C23 45 1.908 1.985 2.133 - 2TET O3 46 1.980 1.982 2.236 - 2TET C24 47 1.963 1.974 2.003 - 2TET C25 48 1.898 2.017 1.889 - 2TET C26 49 1.952 1.999 1.758 - 2TET C27 50 2.084 1.947 1.745 - 2TET C28 51 2.130 1.932 1.601 - 2TET C29 52 2.267 1.951 1.562 - 2TET C30 53 2.308 1.911 1.433 - 2TET C31 54 2.220 1.850 1.342 - 2TET O4 55 2.264 1.802 1.219 - 2TET C32 56 2.172 1.753 1.119 - 2TET C33 57 2.087 1.833 1.386 - 2TET C34 58 2.042 1.867 1.510 - 2TET C35 59 2.365 2.020 1.648 - 2TET C36 60 2.489 1.963 1.666 - 2TET C37 61 2.587 2.025 1.743 - 2TET C38 62 2.564 2.142 1.806 - 2TET C39 63 2.437 2.210 1.789 - 2TET C40 64 2.341 2.147 1.706 - 2TET C41 65 2.411 2.342 1.855 - 2TET N2 66 2.292 2.327 1.942 - 2TET C42 67 2.388 2.448 1.756 - 2TET C43 68 2.154 1.903 1.858 - 2TET C44 69 2.093 1.926 1.982 - 2TET H20 70 1.797 2.054 1.882 - 2TET H21 71 1.902 2.039 1.671 - 2TET H22 72 2.410 1.924 1.402 - 2TET H23 73 2.225 1.756 1.023 - 2TET H24 74 2.079 1.811 1.110 - 2TET H25 75 2.133 1.653 1.141 - 2TET H26 76 2.014 1.800 1.314 - 2TET H27 77 1.941 1.842 1.540 - 2TET H28 78 2.506 1.868 1.616 - 2TET H29 79 2.687 1.984 1.757 - 2TET H30 80 2.641 2.191 1.865 - 2TET H31 81 2.245 2.195 1.690 - 2TET H32 82 2.497 2.368 1.919 - 2TET H33 83 2.212 2.381 1.913 - 2TET H34 84 2.475 2.461 1.690 - 2TET H35 85 2.367 2.544 1.803 - 2TET H36 86 2.309 2.413 1.689 - 2TET H37 87 2.253 1.865 1.844 - 2TET H38 88 2.147 1.907 2.075 - 3TET C45 89 2.300 2.296 2.079 - 3TET O5 90 2.409 2.287 2.135 - 3TET C46 91 2.180 2.302 2.162 - 3TET C47 92 2.047 2.291 2.111 - 3TET C48 93 1.936 2.323 2.189 - 3TET C49 94 1.949 2.372 2.318 - 3TET C50 95 1.834 2.424 2.382 - 3TET C51 96 1.794 2.400 2.520 - 3TET C52 97 1.684 2.463 2.569 - 3TET C53 98 1.601 2.544 2.491 - 3TET O6 99 1.484 2.583 2.548 - 3TET C54 100 1.420 2.699 2.498 - 3TET C55 101 1.638 2.572 2.358 - 3TET C56 102 1.754 2.520 2.307 - 3TET C57 103 1.879 2.324 2.613 - 3TET C58 104 1.905 2.369 2.742 - 3TET C59 105 1.974 2.295 2.830 - 3TET C60 106 2.027 2.174 2.789 - 3TET C61 107 1.991 2.120 2.668 - 3TET C62 108 1.923 2.196 2.570 - 3TET C63 109 2.035 1.986 2.625 - 3TET N3 110 2.124 1.984 2.507 - 3TET C64 111 1.914 1.894 2.603 - 3TET C65 112 2.078 2.376 2.374 - 3TET C66 113 2.191 2.342 2.300 - 3TET H39 114 2.029 2.259 2.009 - 3TET H40 115 1.839 2.314 2.141 - 3TET H41 116 1.650 2.439 2.668 - 3TET H42 117 1.494 2.779 2.491 - 3TET H43 118 1.341 2.733 2.567 - 3TET H44 119 1.375 2.676 2.401 - 3TET H45 120 1.578 2.632 2.290 - 3TET H46 121 1.778 2.545 2.204 - 3TET H47 122 1.880 2.471 2.769 - 3TET H48 123 1.991 2.351 2.921 - 3TET H49 124 2.094 2.116 2.852 - 3TET H50 125 1.908 2.158 2.468 - 3TET H51 126 2.085 1.943 2.712 - 3TET H52 127 2.096 2.025 2.419 - 3TET H53 128 1.838 1.901 2.683 - 3TET H54 129 1.949 1.790 2.601 - 3TET H55 130 1.866 1.917 2.509 - 3TET H56 131 2.092 2.412 2.474 - 3TET H57 132 2.290 2.357 2.343 - 4TET C67 133 2.261 1.957 2.518 - 4TET O7 134 2.308 1.936 2.633 - 4TET C68 135 2.345 1.930 2.400 - 4TET C69 136 2.317 1.995 2.279 - 4TET C70 137 2.397 1.960 2.169 - 4TET C71 138 2.493 1.861 2.174 - 4TET C72 139 2.561 1.816 2.053 - 4TET C73 140 2.700 1.828 2.034 - 4TET C74 141 2.764 1.771 1.920 - 4TET C75 142 2.688 1.697 1.823 - 4TET O8 143 2.745 1.640 1.715 - 4TET C76 144 2.847 1.546 1.743 - 4TET C77 145 2.552 1.682 1.845 - 4TET C78 146 2.492 1.741 1.958 - 4TET C79 147 2.779 1.903 2.131 - 4TET C80 148 2.878 1.842 2.208 - 4TET C81 149 2.955 1.913 2.300 - 4TET C82 150 2.923 2.047 2.316 - 4TET C83 151 2.828 2.112 2.238 - 4TET C84 152 2.750 2.037 2.149 - 4TET C85 153 2.788 2.254 2.268 - 4TET N4 154 2.658 2.248 2.333 - 4TET C86 155 2.779 2.341 2.140 - 4TET C87 156 2.527 1.802 2.297 - 4TET C88 157 2.454 1.842 2.408 - 4TET H58 158 2.242 2.072 2.273 - 4TET H59 159 2.389 2.013 2.074 - 4TET H60 160 2.871 1.782 1.910 - 4TET H61 161 2.817 1.452 1.790 - 4TET H62 162 2.915 1.592 1.816 - 4TET H63 163 2.900 1.515 1.652 - 4TET H64 164 2.491 1.621 1.779 - 4TET H65 165 2.387 1.718 1.978 - 4TET H66 166 2.905 1.738 2.192 - 4TET H67 167 3.025 1.865 2.368 - 4TET H68 168 2.978 2.101 2.392 - 4TET H69 169 2.673 2.084 2.088 - 4TET H70 170 2.859 2.305 2.334 - 4TET H71 171 2.581 2.232 2.267 - 4TET H72 172 2.742 2.441 2.163 - 4TET H73 173 2.702 2.296 2.074 - 4TET H74 174 2.874 2.356 2.091 - 4TET H75 175 2.603 1.725 2.300 - 4TET H76 176 2.476 1.798 2.505 - 5CAP C89 177 2.179 2.696 1.980 - 5CAP O9 178 2.038 2.667 1.973 - 5CAP H77 179 2.215 2.715 1.878 - 5CAP H78 180 2.233 2.612 2.020 - 5CAP H79 181 2.187 2.781 2.048 - 6CAP C90 182 2.540 2.441 2.688 - 6CAP C91 183 2.475 2.311 2.640 - 6CAP C92 184 2.326 2.326 2.663 - 6CAP C93 185 2.517 2.197 2.734 - 6CAP O10 186 2.500 2.277 2.502 - 6CAP C94 187 2.631 2.261 2.464 - 6CAP O11 188 2.726 2.257 2.542 - 6CAP H80 189 2.646 2.416 2.703 - 6CAP H81 190 2.496 2.480 2.780 - 6CAP H82 191 2.537 2.522 2.615 - 6CAP H83 192 2.297 2.349 2.765 - 6CAP H84 193 2.287 2.225 2.644 - 6CAP H85 194 2.285 2.400 2.594 - 6CAP H86 195 2.620 2.214 2.766 - 6CAP H87 196 2.454 2.188 2.823 - 6CAP H88 197 2.508 2.104 2.675 - 4.32399 4.32399 4.32399 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246400.0 - 197 - 1TET C1 1 1.967 2.509 1.868 - 1TET O1 2 2.053 2.429 1.825 - 1TET C2 3 1.827 2.463 1.865 - 1TET C3 4 1.795 2.351 1.789 - 1TET C4 5 1.661 2.312 1.795 - 1TET C5 6 1.562 2.377 1.872 - 1TET C6 7 1.421 2.335 1.875 - 1TET C7 8 1.354 2.307 1.998 - 1TET C8 9 1.217 2.283 1.993 - 1TET C9 10 1.144 2.289 1.870 - 1TET O2 11 1.012 2.268 1.891 - 1TET C10 12 0.913 2.317 1.794 - 1TET C11 13 1.206 2.319 1.752 - 1TET C12 14 1.344 2.344 1.756 - 1TET C13 15 1.422 2.285 2.126 - 1TET C14 16 1.392 2.351 2.245 - 1TET C15 17 1.460 2.322 2.367 - 1TET C16 18 1.556 2.223 2.367 - 1TET C17 19 1.594 2.153 2.251 - 1TET C18 20 1.524 2.185 2.133 - 1TET C19 21 1.701 2.047 2.256 - 1TET N1 22 1.782 2.050 2.130 - 1TET C20 23 1.633 1.906 2.274 - 1TET C21 24 1.599 2.484 1.947 - 1TET C22 25 1.730 2.535 1.942 - 1TET H1 26 1.871 2.300 1.730 - 1TET H2 27 1.626 2.225 1.738 - 1TET H3 28 1.155 2.249 2.075 - 1TET H4 29 0.946 2.299 1.691 - 1TET H5 30 0.898 2.423 1.813 - 1TET H6 31 0.819 2.261 1.799 - 1TET H7 32 1.146 2.321 1.661 - 1TET H8 33 1.393 2.370 1.664 - 1TET H9 34 1.320 2.432 2.243 - 1TET H10 35 1.425 2.371 2.457 - 1TET H11 36 1.599 2.204 2.465 - 1TET H12 37 1.556 2.126 2.048 - 1TET H13 38 1.771 2.072 2.337 - 1TET H14 39 1.745 2.103 2.052 - 1TET H15 40 1.709 1.827 2.287 - 1TET H16 41 1.568 1.879 2.190 - 1TET H17 42 1.580 1.914 2.369 - 1TET H18 43 1.530 2.534 2.015 - 1TET H19 44 1.752 2.624 1.999 - 2TET C23 45 1.908 1.990 2.113 - 2TET O3 46 1.969 1.937 2.206 - 2TET C24 47 1.973 1.992 1.984 - 2TET C25 48 1.908 2.051 1.874 - 2TET C26 49 1.960 2.029 1.740 - 2TET C27 50 2.081 1.961 1.719 - 2TET C28 51 2.128 1.936 1.585 - 2TET C29 52 2.258 1.968 1.536 - 2TET C30 53 2.290 1.936 1.408 - 2TET C31 54 2.197 1.895 1.315 - 2TET O4 55 2.230 1.870 1.185 - 2TET C32 56 2.361 1.880 1.131 - 2TET C33 57 2.068 1.873 1.357 - 2TET C34 58 2.034 1.888 1.491 - 2TET C35 59 2.364 2.025 1.615 - 2TET C36 60 2.480 1.954 1.631 - 2TET C37 61 2.578 1.985 1.723 - 2TET C38 62 2.559 2.098 1.806 - 2TET C39 63 2.445 2.180 1.788 - 2TET C40 64 2.348 2.140 1.685 - 2TET C41 65 2.427 2.306 1.873 - 2TET N2 66 2.314 2.296 1.965 - 2TET C42 67 2.397 2.433 1.793 - 2TET C43 68 2.148 1.908 1.832 - 2TET C44 69 2.096 1.923 1.957 - 2TET H20 70 1.818 2.112 1.882 - 2TET H21 71 1.910 2.072 1.654 - 2TET H22 72 2.391 1.950 1.371 - 2TET H23 73 2.427 1.808 1.180 - 2TET H24 74 2.398 1.982 1.144 - 2TET H25 75 2.361 1.842 1.029 - 2TET H26 76 2.006 1.831 1.279 - 2TET H27 77 1.939 1.863 1.536 - 2TET H28 78 2.498 1.857 1.586 - 2TET H29 79 2.664 1.919 1.740 - 2TET H30 80 2.636 2.115 1.881 - 2TET H31 81 2.260 2.203 1.675 - 2TET H32 82 2.522 2.327 1.924 - 2TET H33 83 2.224 2.308 1.918 - 2TET H34 84 2.464 2.447 1.707 - 2TET H35 85 2.408 2.518 1.860 - 2TET H36 86 2.295 2.433 1.754 - 2TET H37 87 2.237 1.849 1.818 - 2TET H38 88 2.141 1.866 2.038 - 3TET C45 89 2.322 2.295 2.105 - 3TET O5 90 2.437 2.285 2.152 - 3TET C46 91 2.206 2.330 2.186 - 3TET C47 92 2.080 2.300 2.136 - 3TET C48 93 1.966 2.353 2.206 - 3TET C49 94 1.980 2.430 2.324 - 3TET C50 95 1.861 2.485 2.394 - 3TET C51 96 1.832 2.463 2.532 - 3TET C52 97 1.726 2.531 2.595 - 3TET C53 98 1.637 2.605 2.521 - 3TET O6 99 1.522 2.649 2.583 - 3TET C54 100 1.433 2.743 2.517 - 3TET C55 101 1.656 2.616 2.382 - 3TET C56 102 1.770 2.561 2.320 - 3TET C57 103 1.915 2.383 2.618 - 3TET C58 104 1.967 2.443 2.731 - 3TET C59 105 2.021 2.362 2.827 - 3TET C60 106 2.034 2.224 2.806 - 3TET C61 107 1.994 2.164 2.684 - 3TET C62 108 1.933 2.252 2.592 - 3TET C63 109 2.016 2.015 2.651 - 3TET N3 110 2.102 1.995 2.539 - 3TET C64 111 1.889 1.940 2.629 - 3TET C65 112 2.109 2.443 2.376 - 3TET C66 113 2.221 2.400 2.304 - 3TET H39 114 2.059 2.251 2.042 - 3TET H40 115 1.866 2.332 2.169 - 3TET H41 116 1.697 2.536 2.699 - 3TET H42 117 1.348 2.771 2.580 - 3TET H43 118 1.381 2.706 2.428 - 3TET H44 119 1.488 2.832 2.484 - 3TET H45 120 1.587 2.670 2.319 - 3TET H46 121 1.783 2.580 2.214 - 3TET H47 122 1.941 2.546 2.753 - 3TET H48 123 2.052 2.410 2.919 - 3TET H49 124 2.074 2.168 2.890 - 3TET H50 125 1.891 2.209 2.501 - 3TET H51 126 2.061 1.980 2.744 - 3TET H52 127 2.064 2.031 2.452 - 3TET H53 128 1.833 1.955 2.722 - 3TET H54 129 1.902 1.832 2.619 - 3TET H55 130 1.839 1.984 2.543 - 3TET H56 131 2.136 2.499 2.465 - 3TET H57 132 2.317 2.425 2.344 - 4TET C67 133 2.223 1.928 2.536 - 4TET O7 134 2.252 1.853 2.633 - 4TET C68 135 2.306 1.916 2.415 - 4TET C69 136 2.285 1.975 2.287 - 4TET C70 137 2.366 1.947 2.172 - 4TET C71 138 2.463 1.852 2.184 - 4TET C72 139 2.528 1.800 2.065 - 4TET C73 140 2.666 1.804 2.043 - 4TET C74 141 2.723 1.732 1.935 - 4TET C75 142 2.649 1.656 1.846 - 4TET O8 143 2.703 1.597 1.737 - 4TET C76 144 2.837 1.558 1.743 - 4TET C77 145 2.510 1.662 1.863 - 4TET C78 146 2.450 1.728 1.976 - 4TET C79 147 2.762 1.883 2.131 - 4TET C80 148 2.891 1.826 2.157 - 4TET C81 149 2.985 1.909 2.227 - 4TET C82 150 2.951 2.036 2.262 - 4TET C83 151 2.826 2.097 2.234 - 4TET C84 152 2.733 2.016 2.167 - 4TET C85 153 2.801 2.240 2.284 - 4TET N4 154 2.667 2.249 2.339 - 4TET C86 155 2.831 2.336 2.168 - 4TET C87 156 2.492 1.797 2.311 - 4TET C88 157 2.424 1.834 2.425 - 4TET H58 158 2.206 2.050 2.283 - 4TET H59 159 2.343 1.988 2.075 - 4TET H60 160 2.830 1.746 1.928 - 4TET H61 161 2.897 1.642 1.709 - 4TET H62 162 2.862 1.470 1.682 - 4TET H63 163 2.868 1.533 1.845 - 4TET H64 164 2.442 1.615 1.793 - 4TET H65 165 2.342 1.723 1.993 - 4TET H66 166 2.906 1.721 2.133 - 4TET H67 167 3.084 1.869 2.252 - 4TET H68 168 3.013 2.110 2.313 - 4TET H69 169 2.640 2.062 2.136 - 4TET H70 170 2.873 2.276 2.359 - 4TET H71 171 2.591 2.251 2.271 - 4TET H72 172 2.755 2.323 2.090 - 4TET H73 173 2.933 2.327 2.130 - 4TET H74 174 2.826 2.439 2.206 - 4TET H75 175 2.574 1.726 2.320 - 4TET H76 176 2.456 1.781 2.516 - 5CAP C89 177 2.125 2.652 1.948 - 5CAP O9 178 1.987 2.636 1.911 - 5CAP H77 179 2.189 2.664 1.860 - 5CAP H78 180 2.163 2.564 2.002 - 5CAP H79 181 2.137 2.743 2.008 - 6CAP C90 182 2.546 2.408 2.733 - 6CAP C91 183 2.469 2.301 2.642 - 6CAP C92 184 2.320 2.338 2.640 - 6CAP C93 185 2.482 2.162 2.709 - 6CAP O10 186 2.508 2.299 2.503 - 6CAP C94 187 2.639 2.270 2.472 - 6CAP O11 188 2.730 2.250 2.552 - 6CAP H80 189 2.520 2.506 2.694 - 6CAP H81 190 2.654 2.392 2.736 - 6CAP H82 191 2.519 2.398 2.839 - 6CAP H83 192 2.266 2.255 2.594 - 6CAP H84 193 2.299 2.430 2.585 - 6CAP H85 194 2.284 2.339 2.743 - 6CAP H86 195 2.458 2.078 2.641 - 6CAP H87 196 2.587 2.154 2.736 - 6CAP H88 197 2.421 2.156 2.799 - 4.34491 4.34491 4.34491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 247600.0 - 197 - 1TET C1 1 1.967 2.527 1.909 - 1TET O1 2 2.054 2.465 1.850 - 1TET C2 3 1.831 2.484 1.885 - 1TET C3 4 1.798 2.384 1.796 - 1TET C4 5 1.669 2.339 1.782 - 1TET C5 6 1.565 2.396 1.856 - 1TET C6 7 1.433 2.348 1.841 - 1TET C7 8 1.362 2.304 1.953 - 1TET C8 9 1.227 2.287 1.939 - 1TET C9 10 1.152 2.298 1.821 - 1TET O2 11 1.019 2.272 1.826 - 1TET C10 12 0.944 2.323 1.717 - 1TET C11 13 1.230 2.332 1.711 - 1TET C12 14 1.366 2.352 1.722 - 1TET C13 15 1.429 2.278 2.083 - 1TET C14 16 1.380 2.354 2.193 - 1TET C15 17 1.436 2.341 2.319 - 1TET C16 18 1.541 2.249 2.341 - 1TET C17 19 1.583 2.163 2.238 - 1TET C18 20 1.524 2.178 2.110 - 1TET C19 21 1.694 2.065 2.262 - 1TET N1 22 1.768 2.053 2.139 - 1TET C20 23 1.647 1.925 2.315 - 1TET C21 24 1.596 2.506 1.941 - 1TET C22 25 1.724 2.559 1.946 - 1TET H1 26 1.880 2.337 1.741 - 1TET H2 27 1.653 2.252 1.720 - 1TET H3 28 1.178 2.242 2.024 - 1TET H4 29 0.964 2.427 1.689 - 1TET H5 30 0.838 2.313 1.742 - 1TET H6 31 0.957 2.248 1.637 - 1TET H7 32 1.181 2.361 1.618 - 1TET H8 33 1.414 2.395 1.634 - 1TET H9 34 1.309 2.433 2.169 - 1TET H10 35 1.391 2.397 2.400 - 1TET H11 36 1.587 2.252 2.438 - 1TET H12 37 1.550 2.112 2.028 - 1TET H13 38 1.759 2.101 2.343 - 1TET H14 39 1.735 2.101 2.055 - 1TET H15 40 1.569 1.883 2.250 - 1TET H16 41 1.600 1.939 2.412 - 1TET H17 42 1.724 1.848 2.326 - 1TET H18 43 1.519 2.550 2.003 - 1TET H19 44 1.744 2.653 2.000 - 2TET C23 45 1.896 1.997 2.126 - 2TET O3 46 1.957 1.968 2.227 - 2TET C24 47 1.952 1.992 1.996 - 2TET C25 48 1.890 2.048 1.879 - 2TET C26 49 1.945 2.026 1.755 - 2TET C27 50 2.062 1.953 1.736 - 2TET C28 51 2.114 1.931 1.606 - 2TET C29 52 2.249 1.964 1.565 - 2TET C30 53 2.286 1.927 1.435 - 2TET C31 54 2.203 1.868 1.342 - 2TET O4 55 2.225 1.853 1.210 - 2TET C32 56 2.342 1.909 1.150 - 2TET C33 57 2.072 1.837 1.384 - 2TET C34 58 2.026 1.872 1.513 - 2TET C35 59 2.348 2.018 1.658 - 2TET C36 60 2.469 1.946 1.675 - 2TET C37 61 2.566 1.992 1.760 - 2TET C38 62 2.548 2.104 1.833 - 2TET C39 63 2.438 2.183 1.813 - 2TET C40 64 2.335 2.142 1.726 - 2TET C41 65 2.434 2.310 1.888 - 2TET N2 66 2.314 2.298 1.975 - 2TET C42 67 2.412 2.433 1.800 - 2TET C43 68 2.122 1.895 1.849 - 2TET C44 69 2.071 1.915 1.978 - 2TET H20 70 1.803 2.114 1.881 - 2TET H21 71 1.898 2.067 1.666 - 2TET H22 72 2.387 1.948 1.402 - 2TET H23 73 2.432 1.850 1.173 - 2TET H24 74 2.360 2.012 1.182 - 2TET H25 75 2.330 1.911 1.040 - 2TET H26 76 2.006 1.787 1.315 - 2TET H27 77 1.922 1.847 1.537 - 2TET H28 78 2.479 1.848 1.628 - 2TET H29 79 2.660 1.939 1.770 - 2TET H30 80 2.627 2.134 1.902 - 2TET H31 81 2.246 2.198 1.702 - 2TET H32 82 2.528 2.325 1.942 - 2TET H33 83 2.223 2.318 1.934 - 2TET H34 84 2.500 2.437 1.735 - 2TET H35 85 2.409 2.525 1.859 - 2TET H36 86 2.317 2.424 1.745 - 2TET H37 87 2.206 1.829 1.830 - 2TET H38 88 2.120 1.862 2.059 - 3TET C45 89 2.319 2.322 2.111 - 3TET O5 90 2.428 2.339 2.167 - 3TET C46 91 2.197 2.348 2.190 - 3TET C47 92 2.075 2.311 2.146 - 3TET C48 93 1.961 2.347 2.217 - 3TET C49 94 1.971 2.416 2.344 - 3TET C50 95 1.845 2.452 2.409 - 3TET C51 96 1.814 2.429 2.544 - 3TET C52 97 1.697 2.490 2.594 - 3TET C53 98 1.618 2.572 2.520 - 3TET O6 99 1.511 2.630 2.592 - 3TET C54 100 1.438 2.741 2.540 - 3TET C55 101 1.644 2.588 2.384 - 3TET C56 102 1.756 2.529 2.331 - 3TET C57 103 1.896 2.348 2.635 - 3TET C58 104 1.929 2.379 2.764 - 3TET C59 105 1.988 2.288 2.851 - 3TET C60 106 2.030 2.164 2.809 - 3TET C61 107 2.008 2.130 2.677 - 3TET C62 108 1.940 2.220 2.588 - 3TET C63 109 2.035 1.989 2.628 - 3TET N3 110 2.128 1.979 2.511 - 3TET C64 111 1.909 1.912 2.583 - 3TET C65 112 2.098 2.453 2.390 - 3TET C66 113 2.212 2.418 2.317 - 3TET H39 114 2.056 2.260 2.052 - 3TET H40 115 1.868 2.322 2.169 - 3TET H41 116 1.684 2.472 2.701 - 3TET H42 117 1.498 2.829 2.517 - 3TET H43 118 1.356 2.767 2.607 - 3TET H44 119 1.390 2.713 2.446 - 3TET H45 120 1.579 2.651 2.325 - 3TET H46 121 1.780 2.544 2.226 - 3TET H47 122 1.911 2.483 2.796 - 3TET H48 123 2.009 2.321 2.953 - 3TET H49 124 2.070 2.094 2.882 - 3TET H50 125 1.928 2.178 2.488 - 3TET H51 126 2.069 1.933 2.715 - 3TET H52 127 2.088 1.988 2.418 - 3TET H53 128 1.929 1.806 2.603 - 3TET H54 129 1.893 1.932 2.477 - 3TET H55 130 1.817 1.946 2.633 - 3TET H56 131 2.103 2.499 2.488 - 3TET H57 132 2.309 2.439 2.360 - 4TET C67 133 2.265 1.957 2.519 - 4TET O7 134 2.313 1.939 2.630 - 4TET C68 135 2.353 1.935 2.404 - 4TET C69 136 2.320 1.985 2.275 - 4TET C70 137 2.386 1.947 2.160 - 4TET C71 138 2.500 1.864 2.170 - 4TET C72 139 2.557 1.808 2.056 - 4TET C73 140 2.699 1.813 2.040 - 4TET C74 141 2.751 1.735 1.942 - 4TET C75 142 2.674 1.646 1.863 - 4TET O8 143 2.746 1.565 1.775 - 4TET C76 144 2.676 1.458 1.718 - 4TET C77 145 2.537 1.646 1.877 - 4TET C78 146 2.477 1.727 1.972 - 4TET C79 147 2.790 1.904 2.122 - 4TET C80 148 2.927 1.863 2.144 - 4TET C81 149 3.011 1.959 2.210 - 4TET C82 150 2.962 2.087 2.249 - 4TET C83 151 2.829 2.121 2.225 - 4TET C84 152 2.746 2.036 2.163 - 4TET C85 153 2.779 2.265 2.258 - 4TET N4 154 2.651 2.257 2.327 - 4TET C86 155 2.762 2.351 2.129 - 4TET C87 156 2.542 1.827 2.298 - 4TET C88 157 2.466 1.857 2.412 - 4TET H58 158 2.237 2.051 2.255 - 4TET H59 159 2.353 1.977 2.061 - 4TET H60 160 2.859 1.727 1.928 - 4TET H61 161 2.747 1.380 1.689 - 4TET H62 162 2.622 1.497 1.630 - 4TET H63 163 2.611 1.411 1.791 - 4TET H64 164 2.474 1.578 1.819 - 4TET H65 165 2.368 1.730 1.980 - 4TET H66 166 2.968 1.765 2.123 - 4TET H67 167 3.107 1.927 2.248 - 4TET H68 168 3.022 2.163 2.298 - 4TET H69 169 2.644 2.069 2.144 - 4TET H70 170 2.854 2.321 2.315 - 4TET H71 171 2.567 2.273 2.272 - 4TET H72 172 2.702 2.435 2.162 - 4TET H73 173 2.714 2.296 2.047 - 4TET H74 174 2.856 2.391 2.091 - 4TET H75 175 2.630 1.765 2.311 - 4TET H76 176 2.497 1.827 2.510 - 5CAP C89 177 2.129 2.676 2.013 - 5CAP O9 178 1.991 2.643 1.979 - 5CAP H77 179 2.148 2.635 2.114 - 5CAP H78 180 2.144 2.783 2.029 - 5CAP H79 181 2.205 2.637 1.946 - 6CAP C90 182 2.573 2.432 2.705 - 6CAP C91 183 2.507 2.300 2.655 - 6CAP C92 184 2.351 2.316 2.673 - 6CAP C93 185 2.541 2.170 2.734 - 6CAP O10 186 2.527 2.280 2.511 - 6CAP C94 187 2.644 2.244 2.461 - 6CAP O11 188 2.748 2.224 2.527 - 6CAP H80 189 2.530 2.518 2.653 - 6CAP H81 190 2.681 2.433 2.691 - 6CAP H82 191 2.561 2.449 2.814 - 6CAP H83 192 2.337 2.344 2.778 - 6CAP H84 193 2.298 2.224 2.652 - 6CAP H85 194 2.307 2.389 2.605 - 6CAP H86 195 2.502 2.088 2.674 - 6CAP H87 196 2.648 2.161 2.755 - 6CAP H88 197 2.490 2.163 2.831 - 4.33078 4.33078 4.33078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 253200.0 - 197 - 1TET C1 1 1.713 2.086 1.594 - 1TET O1 2 1.762 2.187 1.548 - 1TET C2 3 1.591 2.102 1.675 - 1TET C3 4 1.511 1.996 1.711 - 1TET C4 5 1.396 2.014 1.795 - 1TET C5 6 1.359 2.146 1.831 - 1TET C6 7 1.244 2.155 1.921 - 1TET C7 8 1.247 2.221 2.047 - 1TET C8 9 1.126 2.237 2.115 - 1TET C9 10 1.007 2.180 2.068 - 1TET O2 11 0.899 2.203 2.143 - 1TET C10 12 0.774 2.142 2.117 - 1TET C11 13 1.008 2.109 1.953 - 1TET C12 14 1.122 2.097 1.881 - 1TET C13 15 1.370 2.282 2.107 - 1TET C14 16 1.374 2.406 2.169 - 1TET C15 17 1.486 2.448 2.236 - 1TET C16 18 1.595 2.363 2.247 - 1TET C17 19 1.595 2.232 2.189 - 1TET C18 20 1.486 2.198 2.112 - 1TET C19 21 1.714 2.136 2.213 - 1TET N1 22 1.787 2.140 2.094 - 1TET C20 23 1.668 1.988 2.251 - 1TET C21 24 1.437 2.253 1.801 - 1TET C22 25 1.552 2.232 1.722 - 1TET H1 26 1.549 1.899 1.683 - 1TET H2 27 1.334 1.930 1.821 - 1TET H3 28 1.129 2.288 2.211 - 1TET H4 29 0.743 2.162 2.014 - 1TET H5 30 0.703 2.194 2.183 - 1TET H6 31 0.777 2.036 2.142 - 1TET H7 32 0.914 2.072 1.911 - 1TET H8 33 1.117 2.036 1.791 - 1TET H9 34 1.295 2.481 2.163 - 1TET H10 35 1.496 2.547 2.279 - 1TET H11 36 1.678 2.403 2.304 - 1TET H12 37 1.473 2.100 2.068 - 1TET H13 38 1.772 2.173 2.300 - 1TET H14 39 1.742 2.186 2.015 - 1TET H15 40 1.756 1.925 2.267 - 1TET H16 41 1.611 1.945 2.169 - 1TET H17 42 1.607 1.995 2.342 - 1TET H18 43 1.410 2.350 1.839 - 1TET H19 44 1.621 2.312 1.695 - 2TET C23 45 1.923 2.113 2.094 - 2TET O3 46 1.982 2.065 2.186 - 2TET C24 47 2.000 2.152 1.968 - 2TET C25 48 1.953 2.250 1.880 - 2TET C26 49 2.028 2.282 1.766 - 2TET C27 50 2.136 2.201 1.726 - 2TET C28 51 2.197 2.211 1.596 - 2TET C29 52 2.330 2.183 1.557 - 2TET C30 53 2.380 2.209 1.424 - 2TET C31 54 2.291 2.234 1.318 - 2TET O4 55 2.345 2.251 1.189 - 2TET C32 56 2.243 2.285 1.085 - 2TET C33 57 2.159 2.259 1.351 - 2TET C34 58 2.115 2.255 1.487 - 2TET C35 59 2.445 2.151 1.646 - 2TET C36 60 2.517 2.032 1.609 - 2TET C37 61 2.617 1.983 1.682 - 2TET C38 62 2.639 2.046 1.805 - 2TET C39 63 2.572 2.165 1.846 - 2TET C40 64 2.474 2.217 1.763 - 2TET C41 65 2.596 2.227 1.986 - 2TET N2 66 2.467 2.275 2.041 - 2TET C42 67 2.698 2.333 1.983 - 2TET C43 68 2.176 2.094 1.805 - 2TET C44 69 2.118 2.076 1.933 - 2TET H20 70 1.865 2.311 1.902 - 2TET H21 71 1.991 2.371 1.716 - 2TET H22 72 2.485 2.204 1.397 - 2TET H23 73 2.297 2.264 0.993 - 2TET H24 74 2.212 2.389 1.093 - 2TET H25 75 2.158 2.217 1.094 - 2TET H26 76 2.088 2.296 1.278 - 2TET H27 77 2.012 2.280 1.507 - 2TET H28 78 2.499 1.992 1.510 - 2TET H29 79 2.671 1.896 1.646 - 2TET H30 80 2.716 2.007 1.871 - 2TET H31 81 2.420 2.307 1.792 - 2TET H32 82 2.635 2.144 2.046 - 2TET H33 83 2.401 2.307 1.971 - 2TET H34 84 2.668 2.405 1.906 - 2TET H35 85 2.799 2.297 1.962 - 2TET H36 86 2.701 2.383 2.081 - 2TET H37 87 2.258 2.035 1.765 - 2TET H38 88 2.152 1.997 2.000 - 3TET C45 89 2.437 2.302 2.175 - 3TET O5 90 2.522 2.277 2.258 - 3TET C46 91 2.299 2.362 2.214 - 3TET C47 92 2.197 2.369 2.114 - 3TET C48 93 2.078 2.428 2.147 - 3TET C49 94 2.063 2.486 2.279 - 3TET C50 95 1.933 2.557 2.307 - 3TET C51 96 1.866 2.545 2.433 - 3TET C52 97 1.751 2.622 2.463 - 3TET C53 98 1.704 2.714 2.371 - 3TET O6 99 1.595 2.792 2.406 - 3TET C54 100 1.589 2.919 2.344 - 3TET C55 101 1.763 2.719 2.245 - 3TET C56 102 1.878 2.642 2.212 - 3TET C57 103 1.907 2.451 2.536 - 3TET C58 104 1.939 2.503 2.663 - 3TET C59 105 1.981 2.418 2.765 - 3TET C60 106 1.999 2.287 2.742 - 3TET C61 107 1.963 2.227 2.620 - 3TET C62 108 1.922 2.313 2.513 - 3TET C63 109 1.980 2.077 2.595 - 3TET N3 110 2.082 2.035 2.502 - 3TET C64 111 1.844 2.018 2.565 - 3TET C65 112 2.164 2.479 2.374 - 3TET C66 113 2.279 2.407 2.342 - 3TET H39 114 2.217 2.339 2.011 - 3TET H40 115 1.999 2.442 2.073 - 3TET H41 116 1.695 2.603 2.555 - 3TET H42 117 1.557 2.992 2.418 - 3TET H43 118 1.516 2.925 2.263 - 3TET H44 119 1.689 2.941 2.307 - 3TET H45 120 1.724 2.785 2.168 - 3TET H46 121 1.922 2.653 2.114 - 3TET H47 122 1.917 2.608 2.676 - 3TET H48 123 1.992 2.467 2.862 - 3TET H49 124 2.034 2.222 2.822 - 3TET H50 125 1.908 2.269 2.416 - 3TET H51 126 2.014 2.038 2.692 - 3TET H52 127 2.061 2.049 2.403 - 3TET H53 128 1.771 2.053 2.638 - 3TET H54 129 1.853 1.908 2.571 - 3TET H55 130 1.819 2.041 2.461 - 3TET H56 131 2.149 2.524 2.471 - 3TET H57 132 2.357 2.395 2.416 - 4TET C67 133 2.206 1.983 2.536 - 4TET O7 134 2.227 1.950 2.654 - 4TET C68 135 2.300 1.944 2.430 - 4TET C69 136 2.289 1.993 2.302 - 4TET C70 137 2.378 1.945 2.202 - 4TET C71 138 2.473 1.845 2.225 - 4TET C72 139 2.549 1.794 2.112 - 4TET C73 140 2.689 1.773 2.116 - 4TET C74 141 2.747 1.711 2.002 - 4TET C75 142 2.682 1.676 1.880 - 4TET O8 143 2.757 1.608 1.784 - 4TET C76 144 2.697 1.522 1.686 - 4TET C77 145 2.547 1.704 1.881 - 4TET C78 146 2.485 1.760 1.990 - 4TET C79 147 2.773 1.814 2.227 - 4TET C80 148 2.880 1.734 2.263 - 4TET C81 149 2.967 1.770 2.366 - 4TET C82 150 2.958 1.900 2.416 - 4TET C83 151 2.861 1.989 2.372 - 4TET C84 152 2.763 1.945 2.277 - 4TET C85 153 2.855 2.127 2.434 - 4TET N4 154 2.724 2.172 2.471 - 4TET C86 155 2.917 2.219 2.328 - 4TET C87 156 2.487 1.806 2.356 - 4TET C88 157 2.404 1.855 2.456 - 4TET H58 158 2.218 2.072 2.283 - 4TET H59 159 2.369 1.988 2.103 - 4TET H60 160 2.853 1.689 2.002 - 4TET H61 161 2.772 1.451 1.650 - 4TET H62 162 2.650 1.568 1.598 - 4TET H63 163 2.621 1.468 1.744 - 4TET H64 164 2.486 1.670 1.798 - 4TET H65 165 2.377 1.764 1.999 - 4TET H66 166 2.893 1.633 2.223 - 4TET H67 167 3.035 1.695 2.404 - 4TET H68 168 3.021 1.930 2.499 - 4TET H69 169 2.687 2.008 2.232 - 4TET H70 170 2.915 2.144 2.524 - 4TET H71 171 2.657 2.197 2.396 - 4TET H72 172 2.874 2.198 2.230 - 4TET H73 173 3.023 2.197 2.323 - 4TET H74 174 2.902 2.325 2.353 - 4TET H75 175 2.557 1.727 2.377 - 4TET H76 176 2.418 1.817 2.556 - 5CAP C89 177 1.874 1.957 1.473 - 5CAP O9 178 1.762 1.956 1.573 - 5CAP H77 179 1.886 1.858 1.428 - 5CAP H78 180 1.966 1.979 1.527 - 5CAP H79 181 1.850 2.027 1.392 - 6CAP C90 182 2.583 2.374 2.820 - 6CAP C91 183 2.506 2.274 2.737 - 6CAP C92 184 2.369 2.331 2.691 - 6CAP C93 185 2.491 2.150 2.820 - 6CAP O10 186 2.562 2.241 2.613 - 6CAP C94 187 2.678 2.189 2.597 - 6CAP O11 188 2.760 2.158 2.685 - 6CAP H80 189 2.536 2.397 2.915 - 6CAP H81 190 2.606 2.469 2.770 - 6CAP H82 191 2.681 2.334 2.849 - 6CAP H83 192 2.303 2.356 2.774 - 6CAP H84 193 2.316 2.261 2.626 - 6CAP H85 194 2.383 2.422 2.631 - 6CAP H86 195 2.425 2.168 2.905 - 6CAP H87 196 2.443 2.071 2.760 - 6CAP H88 197 2.586 2.110 2.855 - 4.32258 4.32258 4.32258 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 257400.0 - 197 - 1TET C1 1 1.652 2.123 1.542 - 1TET O1 2 1.749 2.191 1.560 - 1TET C2 3 1.543 2.146 1.631 - 1TET C3 4 1.444 2.058 1.645 - 1TET C4 5 1.338 2.077 1.740 - 1TET C5 6 1.334 2.189 1.827 - 1TET C6 7 1.219 2.209 1.927 - 1TET C7 8 1.224 2.262 2.057 - 1TET C8 9 1.102 2.279 2.126 - 1TET C9 10 0.978 2.243 2.071 - 1TET O2 11 0.872 2.264 2.154 - 1TET C10 12 0.747 2.282 2.092 - 1TET C11 13 0.976 2.190 1.942 - 1TET C12 14 1.096 2.172 1.877 - 1TET C13 15 1.348 2.306 2.124 - 1TET C14 16 1.356 2.434 2.188 - 1TET C15 17 1.473 2.477 2.252 - 1TET C16 18 1.588 2.392 2.261 - 1TET C17 19 1.577 2.267 2.200 - 1TET C18 20 1.458 2.225 2.133 - 1TET C19 21 1.697 2.170 2.216 - 1TET N1 22 1.775 2.166 2.095 - 1TET C20 23 1.643 2.027 2.245 - 1TET C21 24 1.442 2.276 1.810 - 1TET C22 25 1.542 2.256 1.719 - 1TET H1 26 1.437 1.971 1.581 - 1TET H2 27 1.254 2.008 1.741 - 1TET H3 28 1.101 2.325 2.224 - 1TET H4 29 0.743 2.380 2.042 - 1TET H5 30 0.668 2.299 2.165 - 1TET H6 31 0.723 2.195 2.031 - 1TET H7 32 0.884 2.170 1.889 - 1TET H8 33 1.082 2.122 1.782 - 1TET H9 34 1.269 2.499 2.189 - 1TET H10 35 1.475 2.569 2.309 - 1TET H11 36 1.678 2.428 2.311 - 1TET H12 37 1.447 2.130 2.080 - 1TET H13 38 1.760 2.205 2.298 - 1TET H14 39 1.729 2.184 2.006 - 1TET H15 40 1.730 1.967 2.273 - 1TET H16 41 1.601 1.988 2.152 - 1TET H17 42 1.564 2.026 2.321 - 1TET H18 43 1.453 2.360 1.877 - 1TET H19 44 1.625 2.327 1.724 - 2TET C23 45 1.909 2.127 2.084 - 2TET O3 46 1.958 2.081 2.188 - 2TET C24 47 1.998 2.135 1.963 - 2TET C25 48 1.953 2.208 1.851 - 2TET C26 49 2.028 2.207 1.734 - 2TET C27 50 2.146 2.136 1.715 - 2TET C28 51 2.209 2.132 1.580 - 2TET C29 52 2.352 2.125 1.549 - 2TET C30 53 2.387 2.121 1.414 - 2TET C31 54 2.302 2.119 1.305 - 2TET O4 55 2.330 2.093 1.175 - 2TET C32 56 2.468 2.080 1.131 - 2TET C33 57 2.164 2.132 1.337 - 2TET C34 58 2.118 2.135 1.473 - 2TET C35 59 2.459 2.111 1.648 - 2TET C36 60 2.559 2.024 1.621 - 2TET C37 61 2.670 2.016 1.700 - 2TET C38 62 2.679 2.091 1.818 - 2TET C39 63 2.577 2.189 1.848 - 2TET C40 64 2.470 2.200 1.753 - 2TET C41 65 2.589 2.273 1.973 - 2TET N2 66 2.461 2.273 2.043 - 2TET C42 67 2.644 2.412 1.941 - 2TET C43 68 2.186 2.060 1.822 - 2TET C44 69 2.118 2.068 1.947 - 2TET H20 70 1.870 2.278 1.855 - 2TET H21 71 1.993 2.273 1.656 - 2TET H22 72 2.494 2.106 1.401 - 2TET H23 73 2.538 2.028 1.198 - 2TET H24 74 2.514 2.179 1.122 - 2TET H25 75 2.474 2.021 1.039 - 2TET H26 76 2.092 2.139 1.256 - 2TET H27 77 2.011 2.138 1.486 - 2TET H28 78 2.543 1.953 1.541 - 2TET H29 79 2.749 1.943 1.685 - 2TET H30 80 2.761 2.086 1.889 - 2TET H31 81 2.388 2.271 1.765 - 2TET H32 82 2.667 2.228 2.033 - 2TET H33 83 2.379 2.266 1.984 - 2TET H34 84 2.671 2.463 2.034 - 2TET H35 85 2.567 2.472 1.889 - 2TET H36 86 2.732 2.399 1.877 - 2TET H37 87 2.269 1.992 1.807 - 2TET H38 88 2.157 2.005 2.026 - 3TET C45 89 2.447 2.311 2.174 - 3TET O5 90 2.545 2.324 2.240 - 3TET C46 91 2.315 2.366 2.213 - 3TET C47 92 2.198 2.356 2.130 - 3TET C48 93 2.076 2.412 2.165 - 3TET C49 94 2.063 2.475 2.292 - 3TET C50 95 1.940 2.544 2.333 - 3TET C51 96 1.882 2.531 2.463 - 3TET C52 97 1.770 2.614 2.491 - 3TET C53 98 1.724 2.702 2.400 - 3TET O6 99 1.611 2.781 2.415 - 3TET C54 100 1.585 2.830 2.546 - 3TET C55 101 1.777 2.707 2.273 - 3TET C56 102 1.881 2.628 2.239 - 3TET C57 103 1.923 2.430 2.567 - 3TET C58 104 1.938 2.481 2.701 - 3TET C59 105 1.963 2.391 2.807 - 3TET C60 106 1.986 2.260 2.783 - 3TET C61 107 1.980 2.207 2.653 - 3TET C62 108 1.948 2.292 2.549 - 3TET C63 109 2.003 2.056 2.631 - 3TET N3 110 2.094 2.030 2.521 - 3TET C64 111 1.863 2.000 2.606 - 3TET C65 112 2.177 2.484 2.377 - 3TET C66 113 2.303 2.435 2.332 - 3TET H39 114 2.203 2.309 2.031 - 3TET H40 115 1.990 2.406 2.100 - 3TET H41 116 1.726 2.608 2.591 - 3TET H42 117 1.519 2.918 2.541 - 3TET H43 118 1.676 2.862 2.597 - 3TET H44 119 1.534 2.755 2.609 - 3TET H45 120 1.749 2.776 2.194 - 3TET H46 121 1.923 2.631 2.139 - 3TET H47 122 1.929 2.587 2.719 - 3TET H48 123 1.965 2.425 2.910 - 3TET H49 124 2.010 2.192 2.865 - 3TET H50 125 1.930 2.260 2.447 - 3TET H51 126 2.041 2.013 2.725 - 3TET H52 127 2.072 2.078 2.434 - 3TET H53 128 1.866 1.891 2.602 - 3TET H54 129 1.824 2.045 2.513 - 3TET H55 130 1.792 2.025 2.685 - 3TET H56 131 2.168 2.524 2.478 - 3TET H57 132 2.391 2.443 2.395 - 4TET C67 133 2.208 1.958 2.526 - 4TET O7 134 2.229 1.909 2.635 - 4TET C68 135 2.296 1.925 2.413 - 4TET C69 136 2.300 2.000 2.296 - 4TET C70 137 2.383 1.971 2.190 - 4TET C71 138 2.476 1.869 2.196 - 4TET C72 139 2.551 1.815 2.076 - 4TET C73 140 2.688 1.786 2.082 - 4TET C74 141 2.753 1.732 1.972 - 4TET C75 142 2.676 1.699 1.851 - 4TET O8 143 2.723 1.637 1.740 - 4TET C76 144 2.847 1.570 1.747 - 4TET C77 145 2.542 1.737 1.849 - 4TET C78 146 2.481 1.787 1.962 - 4TET C79 147 2.776 1.824 2.194 - 4TET C80 148 2.856 1.729 2.256 - 4TET C81 149 2.934 1.765 2.367 - 4TET C82 150 2.936 1.894 2.410 - 4TET C83 151 2.862 1.996 2.347 - 4TET C84 152 2.785 1.964 2.237 - 4TET C85 153 2.853 2.141 2.406 - 4TET N4 154 2.720 2.167 2.452 - 4TET C86 155 2.900 2.245 2.302 - 4TET C87 156 2.480 1.794 2.309 - 4TET C88 157 2.392 1.817 2.420 - 4TET H58 158 2.233 2.085 2.281 - 4TET H59 159 2.375 2.025 2.096 - 4TET H60 160 2.861 1.725 1.968 - 4TET H61 161 2.869 1.523 1.651 - 4TET H62 162 2.838 1.496 1.826 - 4TET H63 163 2.927 1.640 1.772 - 4TET H64 164 2.484 1.725 1.757 - 4TET H65 165 2.374 1.803 1.974 - 4TET H66 166 2.849 1.629 2.216 - 4TET H67 167 2.996 1.697 2.422 - 4TET H68 168 2.994 1.923 2.497 - 4TET H69 169 2.721 2.039 2.192 - 4TET H70 170 2.920 2.136 2.492 - 4TET H71 171 2.655 2.192 2.379 - 4TET H72 172 2.833 2.247 2.215 - 4TET H73 173 2.999 2.222 2.261 - 4TET H74 174 2.899 2.341 2.354 - 4TET H75 175 2.555 1.715 2.310 - 4TET H76 176 2.404 1.758 2.510 - 5CAP C89 177 1.756 1.986 1.372 - 5CAP O9 178 1.643 2.028 1.449 - 5CAP H77 179 1.763 2.044 1.279 - 5CAP H78 180 1.755 1.879 1.349 - 5CAP H79 181 1.849 2.001 1.427 - 6CAP C90 182 2.564 2.334 2.824 - 6CAP C91 183 2.489 2.254 2.710 - 6CAP C92 184 2.371 2.340 2.675 - 6CAP C93 185 2.448 2.116 2.760 - 6CAP O10 186 2.555 2.252 2.584 - 6CAP C94 187 2.676 2.184 2.576 - 6CAP O11 188 2.730 2.121 2.664 - 6CAP H80 189 2.658 2.287 2.856 - 6CAP H81 190 2.507 2.336 2.918 - 6CAP H82 191 2.584 2.435 2.785 - 6CAP H83 192 2.316 2.292 2.593 - 6CAP H84 193 2.398 2.441 2.642 - 6CAP H85 194 2.302 2.349 2.760 - 6CAP H86 195 2.530 2.088 2.827 - 6CAP H87 196 2.353 2.120 2.814 - 6CAP H88 197 2.438 2.041 2.682 - 4.33161 4.33161 4.33161 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 259800.0 - 197 - 1TET C1 1 1.956 2.544 1.884 - 1TET O1 2 2.044 2.475 1.833 - 1TET C2 3 1.815 2.497 1.870 - 1TET C3 4 1.779 2.407 1.765 - 1TET C4 5 1.644 2.368 1.748 - 1TET C5 6 1.548 2.413 1.838 - 1TET C6 7 1.409 2.362 1.831 - 1TET C7 8 1.331 2.320 1.942 - 1TET C8 9 1.197 2.275 1.928 - 1TET C9 10 1.139 2.278 1.800 - 1TET O2 11 1.006 2.245 1.779 - 1TET C10 12 0.914 2.316 1.866 - 1TET C11 13 1.214 2.311 1.688 - 1TET C12 14 1.349 2.357 1.700 - 1TET C13 15 1.402 2.300 2.077 - 1TET C14 16 1.365 2.382 2.185 - 1TET C15 17 1.440 2.377 2.305 - 1TET C16 18 1.540 2.281 2.323 - 1TET C17 19 1.573 2.200 2.211 - 1TET C18 20 1.508 2.211 2.093 - 1TET C19 21 1.682 2.089 2.228 - 1TET N1 22 1.770 2.075 2.111 - 1TET C20 23 1.627 1.956 2.279 - 1TET C21 24 1.581 2.505 1.939 - 1TET C22 25 1.711 2.555 1.947 - 1TET H1 26 1.860 2.360 1.710 - 1TET H2 27 1.623 2.294 1.672 - 1TET H3 28 1.132 2.249 2.011 - 1TET H4 29 0.971 2.385 1.929 - 1TET H5 30 0.853 2.246 1.924 - 1TET H6 31 0.851 2.379 1.802 - 1TET H7 32 1.170 2.312 1.588 - 1TET H8 33 1.405 2.399 1.617 - 1TET H9 34 1.288 2.459 2.175 - 1TET H10 35 1.403 2.445 2.381 - 1TET H11 36 1.591 2.269 2.418 - 1TET H12 37 1.539 2.148 2.010 - 1TET H13 38 1.754 2.125 2.302 - 1TET H14 39 1.741 2.133 2.032 - 1TET H15 40 1.711 1.920 2.341 - 1TET H16 41 1.603 1.874 2.212 - 1TET H17 42 1.534 1.972 2.334 - 1TET H18 43 1.506 2.543 2.009 - 1TET H19 44 1.728 2.636 2.018 - 2TET C23 45 1.900 2.019 2.108 - 2TET O3 46 1.945 1.976 2.218 - 2TET C24 47 1.974 2.006 1.980 - 2TET C25 48 1.923 2.068 1.864 - 2TET C26 49 1.979 2.048 1.738 - 2TET C27 50 2.086 1.958 1.725 - 2TET C28 51 2.143 1.934 1.590 - 2TET C29 52 2.278 1.942 1.561 - 2TET C30 53 2.324 1.917 1.431 - 2TET C31 54 2.239 1.861 1.330 - 2TET O4 55 2.274 1.816 1.209 - 2TET C32 56 2.414 1.796 1.183 - 2TET C33 57 2.105 1.853 1.364 - 2TET C34 58 2.054 1.890 1.486 - 2TET C35 59 2.375 2.001 1.659 - 2TET C36 60 2.500 1.941 1.685 - 2TET C37 61 2.589 1.995 1.777 - 2TET C38 62 2.564 2.118 1.833 - 2TET C39 63 2.441 2.186 1.807 - 2TET C40 64 2.345 2.123 1.725 - 2TET C41 65 2.417 2.317 1.874 - 2TET N2 66 2.298 2.315 1.958 - 2TET C42 67 2.402 2.434 1.771 - 2TET C43 68 2.145 1.902 1.844 - 2TET C44 69 2.086 1.926 1.969 - 2TET H20 70 1.844 2.142 1.875 - 2TET H21 71 1.933 2.085 1.647 - 2TET H22 72 2.427 1.948 1.415 - 2TET H23 73 2.463 1.894 1.187 - 2TET H24 74 2.434 1.754 1.084 - 2TET H25 75 2.460 1.731 1.257 - 2TET H26 76 2.041 1.810 1.288 - 2TET H27 77 1.949 1.874 1.508 - 2TET H28 78 2.527 1.847 1.635 - 2TET H29 79 2.682 1.944 1.802 - 2TET H30 80 2.627 2.169 1.905 - 2TET H31 81 2.256 2.181 1.707 - 2TET H32 82 2.505 2.336 1.936 - 2TET H33 83 2.211 2.339 1.910 - 2TET H34 84 2.382 2.526 1.826 - 2TET H35 85 2.319 2.427 1.701 - 2TET H36 86 2.498 2.445 1.719 - 2TET H37 87 2.234 1.841 1.830 - 2TET H38 88 2.132 1.881 2.057 - 3TET C45 89 2.303 2.330 2.094 - 3TET O5 90 2.407 2.336 2.157 - 3TET C46 91 2.179 2.349 2.176 - 3TET C47 92 2.049 2.337 2.123 - 3TET C48 93 1.935 2.375 2.201 - 3TET C49 94 1.952 2.441 2.330 - 3TET C50 95 1.835 2.495 2.402 - 3TET C51 96 1.804 2.460 2.532 - 3TET C52 97 1.694 2.517 2.592 - 3TET C53 98 1.605 2.604 2.530 - 3TET O6 99 1.489 2.654 2.578 - 3TET C54 100 1.427 2.581 2.689 - 3TET C55 101 1.636 2.646 2.397 - 3TET C56 102 1.748 2.587 2.329 - 3TET C57 103 1.884 2.368 2.617 - 3TET C58 104 1.936 2.414 2.737 - 3TET C59 105 2.020 2.338 2.820 - 3TET C60 106 2.051 2.205 2.781 - 3TET C61 107 2.003 2.156 2.654 - 3TET C62 108 1.925 2.241 2.574 - 3TET C63 109 2.038 2.011 2.614 - 3TET N3 110 2.134 2.019 2.502 - 3TET C64 111 1.908 1.930 2.575 - 3TET C65 112 2.084 2.436 2.384 - 3TET C66 113 2.192 2.386 2.310 - 3TET H39 114 2.026 2.296 2.025 - 3TET H40 115 1.835 2.360 2.160 - 3TET H41 116 1.678 2.501 2.698 - 3TET H42 117 1.474 2.602 2.785 - 3TET H43 118 1.430 2.473 2.676 - 3TET H44 119 1.321 2.605 2.698 - 3TET H45 120 1.577 2.726 2.353 - 3TET H46 121 1.767 2.618 2.228 - 3TET H47 122 1.915 2.512 2.781 - 3TET H48 123 2.065 2.378 2.910 - 3TET H49 124 2.116 2.142 2.841 - 3TET H50 125 1.900 2.207 2.473 - 3TET H51 126 2.081 1.961 2.701 - 3TET H52 127 2.100 2.035 2.407 - 3TET H53 128 1.842 1.940 2.661 - 3TET H54 129 1.927 1.824 2.560 - 3TET H55 130 1.867 1.973 2.484 - 3TET H56 131 2.095 2.468 2.487 - 3TET H57 132 2.283 2.373 2.369 - 4TET C67 133 2.258 1.960 2.516 - 4TET O7 134 2.294 1.929 2.627 - 4TET C68 135 2.351 1.929 2.403 - 4TET C69 136 2.313 1.968 2.267 - 4TET C70 137 2.389 1.919 2.156 - 4TET C71 138 2.498 1.835 2.178 - 4TET C72 139 2.569 1.777 2.063 - 4TET C73 140 2.705 1.792 2.041 - 4TET C74 141 2.763 1.719 1.937 - 4TET C75 142 2.683 1.634 1.855 - 4TET O8 143 2.753 1.563 1.759 - 4TET C76 144 2.700 1.438 1.725 - 4TET C77 145 2.546 1.628 1.874 - 4TET C78 146 2.488 1.697 1.979 - 4TET C79 147 2.791 1.885 2.124 - 4TET C80 148 2.915 1.839 2.167 - 4TET C81 149 2.988 1.924 2.254 - 4TET C82 150 2.949 2.052 2.276 - 4TET C83 151 2.829 2.102 2.228 - 4TET C84 152 2.746 2.016 2.159 - 4TET C85 153 2.790 2.248 2.256 - 4TET N4 154 2.658 2.250 2.320 - 4TET C86 155 2.787 2.349 2.146 - 4TET C87 156 2.531 1.792 2.308 - 4TET C88 157 2.458 1.832 2.415 - 4TET H58 158 2.229 2.034 2.243 - 4TET H59 159 2.361 1.948 2.055 - 4TET H60 160 2.868 1.725 1.910 - 4TET H61 161 2.771 1.376 1.668 - 4TET H62 162 2.621 1.462 1.653 - 4TET H63 163 2.665 1.381 1.811 - 4TET H64 164 2.491 1.566 1.804 - 4TET H65 165 2.382 1.695 2.002 - 4TET H66 166 2.938 1.735 2.151 - 4TET H67 167 3.085 1.893 2.291 - 4TET H68 168 3.019 2.112 2.334 - 4TET H69 169 2.650 2.043 2.116 - 4TET H70 170 2.864 2.281 2.330 - 4TET H71 171 2.575 2.273 2.268 - 4TET H72 172 2.783 2.447 2.194 - 4TET H73 173 2.699 2.325 2.086 - 4TET H74 174 2.877 2.348 2.085 - 4TET H75 175 2.611 1.720 2.326 - 4TET H76 176 2.488 1.790 2.511 - 5CAP C89 177 2.110 2.687 1.985 - 5CAP O9 178 1.978 2.651 1.960 - 5CAP H77 179 2.108 2.749 2.076 - 5CAP H78 180 2.163 2.740 1.906 - 5CAP H79 181 2.172 2.599 2.005 - 6CAP C90 182 2.580 2.420 2.702 - 6CAP C91 183 2.488 2.311 2.644 - 6CAP C92 184 2.341 2.361 2.651 - 6CAP C93 185 2.506 2.183 2.724 - 6CAP O10 186 2.518 2.294 2.502 - 6CAP C94 187 2.642 2.253 2.455 - 6CAP O11 188 2.736 2.219 2.531 - 6CAP H80 189 2.561 2.431 2.810 - 6CAP H81 190 2.563 2.518 2.657 - 6CAP H82 191 2.687 2.396 2.695 - 6CAP H83 192 2.317 2.382 2.756 - 6CAP H84 193 2.273 2.286 2.613 - 6CAP H85 194 2.336 2.454 2.594 - 6CAP H86 195 2.502 2.086 2.674 - 6CAP H87 196 2.604 2.194 2.773 - 6CAP H88 197 2.432 2.181 2.805 - 4.31195 4.31195 4.31195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260000.0 - 197 - 1TET C1 1 1.976 2.506 1.863 - 1TET O1 2 2.046 2.428 1.810 - 1TET C2 3 1.828 2.472 1.858 - 1TET C3 4 1.790 2.385 1.753 - 1TET C4 5 1.656 2.343 1.747 - 1TET C5 6 1.559 2.386 1.845 - 1TET C6 7 1.417 2.340 1.833 - 1TET C7 8 1.340 2.300 1.943 - 1TET C8 9 1.202 2.257 1.920 - 1TET C9 10 1.145 2.265 1.787 - 1TET O2 11 1.010 2.236 1.784 - 1TET C10 12 0.958 2.218 1.650 - 1TET C11 13 1.225 2.318 1.683 - 1TET C12 14 1.354 2.357 1.710 - 1TET C13 15 1.394 2.286 2.079 - 1TET C14 16 1.342 2.358 2.186 - 1TET C15 17 1.392 2.354 2.310 - 1TET C16 18 1.495 2.267 2.333 - 1TET C17 19 1.556 2.183 2.238 - 1TET C18 20 1.503 2.197 2.108 - 1TET C19 21 1.672 2.089 2.274 - 1TET N1 22 1.744 2.052 2.153 - 1TET C20 23 1.607 1.968 2.338 - 1TET C21 24 1.606 2.473 1.945 - 1TET C22 25 1.739 2.522 1.952 - 1TET H1 26 1.864 2.346 1.684 - 1TET H2 27 1.619 2.279 1.667 - 1TET H3 28 1.142 2.222 2.003 - 1TET H4 29 0.928 2.315 1.610 - 1TET H5 30 0.867 2.157 1.653 - 1TET H6 31 1.031 2.174 1.581 - 1TET H7 32 1.176 2.342 1.588 - 1TET H8 33 1.411 2.391 1.625 - 1TET H9 34 1.261 2.424 2.155 - 1TET H10 35 1.352 2.411 2.394 - 1TET H11 36 1.533 2.258 2.435 - 1TET H12 37 1.542 2.134 2.028 - 1TET H13 38 1.739 2.131 2.348 - 1TET H14 39 1.687 2.041 2.069 - 1TET H15 40 1.680 1.894 2.373 - 1TET H16 41 1.536 1.919 2.268 - 1TET H17 42 1.558 1.994 2.431 - 1TET H18 43 1.534 2.507 2.020 - 1TET H19 44 1.780 2.591 2.024 - 2TET C23 45 1.880 2.044 2.138 - 2TET O3 46 1.952 2.053 2.233 - 2TET C24 47 1.946 2.033 2.004 - 2TET C25 48 1.870 2.065 1.891 - 2TET C26 49 1.927 2.045 1.767 - 2TET C27 50 2.062 2.001 1.751 - 2TET C28 51 2.113 1.970 1.611 - 2TET C29 52 2.246 1.989 1.568 - 2TET C30 53 2.280 1.947 1.439 - 2TET C31 54 2.188 1.897 1.344 - 2TET O4 55 2.217 1.860 1.215 - 2TET C32 56 2.353 1.879 1.169 - 2TET C33 57 2.056 1.880 1.393 - 2TET C34 58 2.021 1.915 1.523 - 2TET C35 59 2.360 2.036 1.653 - 2TET C36 60 2.471 1.949 1.680 - 2TET C37 61 2.577 1.993 1.755 - 2TET C38 62 2.569 2.119 1.822 - 2TET C39 63 2.454 2.198 1.802 - 2TET C40 64 2.351 2.157 1.721 - 2TET C41 65 2.445 2.322 1.884 - 2TET N2 66 2.321 2.334 1.966 - 2TET C42 67 2.452 2.452 1.796 - 2TET C43 68 2.133 1.969 1.864 - 2TET C44 69 2.075 1.987 1.994 - 2TET H20 70 1.769 2.103 1.898 - 2TET H21 71 1.870 2.069 1.678 - 2TET H22 72 2.386 1.962 1.415 - 2TET H23 73 2.365 1.841 1.068 - 2TET H24 74 2.422 1.828 1.236 - 2TET H25 75 2.382 1.984 1.178 - 2TET H26 76 1.983 1.835 1.327 - 2TET H27 77 1.917 1.908 1.551 - 2TET H28 78 2.464 1.854 1.630 - 2TET H29 79 2.665 1.928 1.759 - 2TET H30 80 2.654 2.160 1.876 - 2TET H31 81 2.254 2.206 1.709 - 2TET H32 82 2.531 2.332 1.951 - 2TET H33 83 2.233 2.329 1.916 - 2TET H34 84 2.474 2.540 1.857 - 2TET H35 85 2.352 2.468 1.754 - 2TET H36 86 2.524 2.441 1.715 - 2TET H37 87 2.235 1.931 1.857 - 2TET H38 88 2.129 1.958 2.083 - 3TET C45 89 2.316 2.327 2.104 - 3TET O5 90 2.418 2.296 2.161 - 3TET C46 91 2.192 2.358 2.180 - 3TET C47 92 2.060 2.339 2.130 - 3TET C48 93 1.946 2.371 2.208 - 3TET C49 94 1.966 2.416 2.336 - 3TET C50 95 1.844 2.463 2.406 - 3TET C51 96 1.813 2.437 2.540 - 3TET C52 97 1.696 2.496 2.595 - 3TET C53 98 1.613 2.579 2.526 - 3TET O6 99 1.500 2.644 2.569 - 3TET C54 100 1.464 2.626 2.709 - 3TET C55 101 1.652 2.613 2.397 - 3TET C56 102 1.764 2.556 2.340 - 3TET C57 103 1.895 2.345 2.626 - 3TET C58 104 1.951 2.395 2.747 - 3TET C59 105 2.033 2.318 2.829 - 3TET C60 106 2.067 2.189 2.789 - 3TET C61 107 2.018 2.139 2.670 - 3TET C62 108 1.933 2.220 2.588 - 3TET C63 109 2.055 1.995 2.627 - 3TET N3 110 2.141 1.997 2.509 - 3TET C64 111 1.927 1.920 2.590 - 3TET C65 112 2.095 2.428 2.394 - 3TET C66 113 2.204 2.399 2.312 - 3TET H39 114 2.049 2.295 2.033 - 3TET H40 115 1.847 2.369 2.161 - 3TET H41 116 1.683 2.475 2.701 - 3TET H42 117 1.367 2.675 2.722 - 3TET H43 118 1.536 2.681 2.769 - 3TET H44 119 1.457 2.520 2.738 - 3TET H45 120 1.593 2.683 2.338 - 3TET H46 121 1.793 2.585 2.239 - 3TET H47 122 1.930 2.496 2.780 - 3TET H48 123 2.068 2.371 2.917 - 3TET H49 124 2.138 2.133 2.851 - 3TET H50 125 1.906 2.183 2.490 - 3TET H51 126 2.107 1.950 2.711 - 3TET H52 127 2.099 2.020 2.418 - 3TET H53 128 1.876 1.962 2.502 - 3TET H54 129 1.855 1.927 2.672 - 3TET H55 130 1.949 1.814 2.571 - 3TET H56 131 2.114 2.463 2.495 - 3TET H57 132 2.303 2.399 2.355 - 4TET C67 133 2.277 1.979 2.511 - 4TET O7 134 2.332 1.967 2.618 - 4TET C68 135 2.344 1.929 2.389 - 4TET C69 136 2.326 1.997 2.269 - 4TET C70 137 2.401 1.958 2.157 - 4TET C71 138 2.484 1.844 2.164 - 4TET C72 139 2.545 1.786 2.050 - 4TET C73 140 2.681 1.794 2.034 - 4TET C74 141 2.737 1.726 1.927 - 4TET C75 142 2.664 1.657 1.837 - 4TET O8 143 2.730 1.588 1.736 - 4TET C76 144 2.676 1.475 1.668 - 4TET C77 145 2.524 1.654 1.851 - 4TET C78 146 2.463 1.722 1.957 - 4TET C79 147 2.766 1.870 2.127 - 4TET C80 148 2.872 1.805 2.185 - 4TET C81 149 2.960 1.868 2.272 - 4TET C82 150 2.940 2.005 2.303 - 4TET C83 151 2.827 2.072 2.253 - 4TET C84 152 2.744 2.004 2.166 - 4TET C85 153 2.812 2.220 2.285 - 4TET N4 154 2.683 2.249 2.351 - 4TET C86 155 2.818 2.304 2.159 - 4TET C87 156 2.499 1.777 2.285 - 4TET C88 157 2.431 1.822 2.399 - 4TET H58 158 2.270 2.091 2.269 - 4TET H59 159 2.402 2.019 2.067 - 4TET H60 160 2.844 1.744 1.914 - 4TET H61 161 2.660 1.388 1.733 - 4TET H62 162 2.734 1.441 1.582 - 4TET H63 163 2.577 1.502 1.631 - 4TET H64 164 2.461 1.608 1.776 - 4TET H65 165 2.358 1.731 1.982 - 4TET H66 166 2.877 1.698 2.170 - 4TET H67 167 3.042 1.818 2.324 - 4TET H68 168 3.003 2.058 2.374 - 4TET H69 169 2.659 2.057 2.123 - 4TET H70 170 2.892 2.256 2.350 - 4TET H71 171 2.601 2.234 2.293 - 4TET H72 172 2.816 2.410 2.185 - 4TET H73 173 2.734 2.289 2.090 - 4TET H74 174 2.908 2.281 2.101 - 4TET H75 175 2.545 1.678 2.286 - 4TET H76 176 2.443 1.762 2.489 - 5CAP C89 177 2.148 2.639 1.951 - 5CAP O9 178 2.010 2.603 1.951 - 5CAP H77 179 2.157 2.746 1.969 - 5CAP H78 180 2.194 2.615 1.854 - 5CAP H79 181 2.199 2.585 2.032 - 6CAP C90 182 2.582 2.470 2.700 - 6CAP C91 183 2.508 2.340 2.657 - 6CAP C92 184 2.352 2.365 2.657 - 6CAP C93 185 2.549 2.223 2.742 - 6CAP O10 186 2.538 2.312 2.517 - 6CAP C94 187 2.669 2.298 2.478 - 6CAP O11 188 2.771 2.311 2.551 - 6CAP H80 189 2.519 2.525 2.771 - 6CAP H81 190 2.591 2.545 2.620 - 6CAP H82 191 2.679 2.451 2.748 - 6CAP H83 192 2.306 2.280 2.605 - 6CAP H84 193 2.328 2.461 2.610 - 6CAP H85 194 2.319 2.368 2.761 - 6CAP H86 195 2.520 2.127 2.697 - 6CAP H87 196 2.655 2.219 2.766 - 6CAP H88 197 2.502 2.239 2.840 - 4.32578 4.32578 4.32578 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260200.0 - 197 - 1TET C1 1 1.976 2.529 1.878 - 1TET O1 2 2.062 2.455 1.830 - 1TET C2 3 1.838 2.509 1.853 - 1TET C3 4 1.793 2.423 1.755 - 1TET C4 5 1.661 2.386 1.742 - 1TET C5 6 1.566 2.431 1.838 - 1TET C6 7 1.427 2.393 1.823 - 1TET C7 8 1.341 2.352 1.932 - 1TET C8 9 1.202 2.339 1.910 - 1TET C9 10 1.151 2.345 1.781 - 1TET O2 11 1.018 2.314 1.764 - 1TET C10 12 0.971 2.268 1.634 - 1TET C11 13 1.235 2.380 1.676 - 1TET C12 14 1.367 2.402 1.697 - 1TET C13 15 1.393 2.327 2.069 - 1TET C14 16 1.346 2.401 2.177 - 1TET C15 17 1.404 2.378 2.302 - 1TET C16 18 1.510 2.293 2.319 - 1TET C17 19 1.557 2.216 2.210 - 1TET C18 20 1.502 2.241 2.084 - 1TET C19 21 1.664 2.110 2.232 - 1TET N1 22 1.753 2.095 2.120 - 1TET C20 23 1.583 1.981 2.246 - 1TET C21 24 1.611 2.515 1.943 - 1TET C22 25 1.746 2.551 1.951 - 1TET H1 26 1.863 2.392 1.678 - 1TET H2 27 1.639 2.329 1.652 - 1TET H3 28 1.148 2.310 1.999 - 1TET H4 29 1.048 2.228 1.567 - 1TET H5 30 0.924 2.348 1.577 - 1TET H6 31 0.893 2.192 1.646 - 1TET H7 32 1.198 2.396 1.575 - 1TET H8 33 1.426 2.427 1.609 - 1TET H9 34 1.260 2.468 2.178 - 1TET H10 35 1.363 2.426 2.391 - 1TET H11 36 1.546 2.283 2.421 - 1TET H12 37 1.532 2.194 1.991 - 1TET H13 38 1.719 2.129 2.325 - 1TET H14 39 1.737 2.158 2.043 - 1TET H15 40 1.528 1.962 2.153 - 1TET H16 41 1.512 1.991 2.330 - 1TET H17 42 1.654 1.901 2.267 - 1TET H18 43 1.544 2.554 2.020 - 1TET H19 44 1.777 2.618 2.030 - 2TET C23 45 1.868 2.021 2.125 - 2TET O3 46 1.908 1.971 2.233 - 2TET C24 47 1.933 2.004 1.996 - 2TET C25 48 1.872 2.043 1.877 - 2TET C26 49 1.933 2.010 1.756 - 2TET C27 50 2.058 1.948 1.749 - 2TET C28 51 2.123 1.907 1.622 - 2TET C29 52 2.258 1.929 1.586 - 2TET C30 53 2.299 1.914 1.456 - 2TET C31 54 2.213 1.871 1.363 - 2TET O4 55 2.260 1.866 1.235 - 2TET C32 56 2.182 1.790 1.138 - 2TET C33 57 2.080 1.838 1.397 - 2TET C34 58 2.033 1.853 1.525 - 2TET C35 59 2.357 1.985 1.676 - 2TET C36 60 2.482 1.932 1.673 - 2TET C37 61 2.589 2.001 1.726 - 2TET C38 62 2.572 2.115 1.795 - 2TET C39 63 2.439 2.171 1.817 - 2TET C40 64 2.330 2.104 1.748 - 2TET C41 65 2.424 2.306 1.889 - 2TET N2 66 2.314 2.285 1.980 - 2TET C42 67 2.395 2.421 1.794 - 2TET C43 68 2.118 1.910 1.871 - 2TET C44 69 2.059 1.946 1.995 - 2TET H20 70 1.773 2.088 1.876 - 2TET H21 71 1.882 2.040 1.664 - 2TET H22 72 2.398 1.948 1.430 - 2TET H23 73 2.090 1.845 1.114 - 2TET H24 74 2.165 1.689 1.175 - 2TET H25 75 2.231 1.768 1.042 - 2TET H26 76 2.008 1.796 1.328 - 2TET H27 77 1.938 1.811 1.556 - 2TET H28 78 2.498 1.840 1.618 - 2TET H29 79 2.688 1.963 1.702 - 2TET H30 80 2.651 2.180 1.831 - 2TET H31 81 2.233 2.152 1.749 - 2TET H32 82 2.512 2.335 1.949 - 2TET H33 83 2.221 2.303 1.941 - 2TET H34 84 2.392 2.516 1.849 - 2TET H35 85 2.301 2.399 1.744 - 2TET H36 86 2.466 2.431 1.712 - 2TET H37 87 2.215 1.862 1.862 - 2TET H38 88 2.102 1.924 2.092 - 3TET C45 89 2.322 2.268 2.115 - 3TET O5 90 2.432 2.253 2.159 - 3TET C46 91 2.198 2.305 2.200 - 3TET C47 92 2.067 2.308 2.138 - 3TET C48 93 1.952 2.363 2.203 - 3TET C49 94 1.965 2.403 2.340 - 3TET C50 95 1.839 2.450 2.406 - 3TET C51 96 1.805 2.411 2.536 - 3TET C52 97 1.695 2.465 2.598 - 3TET C53 98 1.614 2.562 2.532 - 3TET O6 99 1.504 2.620 2.591 - 3TET C54 100 1.460 2.576 2.718 - 3TET C55 101 1.636 2.594 2.400 - 3TET C56 102 1.753 2.538 2.337 - 3TET C57 103 1.894 2.332 2.619 - 3TET C58 104 1.955 2.380 2.737 - 3TET C59 105 2.042 2.302 2.810 - 3TET C60 106 2.063 2.173 2.779 - 3TET C61 107 2.005 2.116 2.665 - 3TET C62 108 1.921 2.200 2.588 - 3TET C63 109 2.038 1.967 2.637 - 3TET N3 110 2.138 1.960 2.529 - 3TET C64 111 1.913 1.892 2.600 - 3TET C65 112 2.091 2.403 2.401 - 3TET C66 113 2.208 2.348 2.336 - 3TET H39 114 2.064 2.292 2.031 - 3TET H40 115 1.856 2.362 2.150 - 3TET H41 116 1.674 2.426 2.697 - 3TET H42 117 1.543 2.599 2.786 - 3TET H43 118 1.434 2.470 2.713 - 3TET H44 119 1.381 2.638 2.761 - 3TET H45 120 1.574 2.666 2.347 - 3TET H46 121 1.771 2.576 2.237 - 3TET H47 122 1.926 2.477 2.775 - 3TET H48 123 2.077 2.346 2.903 - 3TET H49 124 2.125 2.112 2.845 - 3TET H50 125 1.880 2.163 2.495 - 3TET H51 126 2.072 1.921 2.730 - 3TET H52 127 2.106 1.966 2.432 - 3TET H53 128 1.837 1.892 2.678 - 3TET H54 129 1.933 1.789 2.571 - 3TET H55 130 1.879 1.935 2.505 - 3TET H56 131 2.103 2.448 2.499 - 3TET H57 132 2.303 2.338 2.389 - 4TET C67 133 2.268 1.930 2.549 - 4TET O7 134 2.316 1.937 2.663 - 4TET C68 135 2.353 1.909 2.428 - 4TET C69 136 2.311 1.942 2.299 - 4TET C70 137 2.392 1.919 2.189 - 4TET C71 138 2.519 1.860 2.197 - 4TET C72 139 2.585 1.815 2.078 - 4TET C73 140 2.721 1.837 2.054 - 4TET C74 141 2.782 1.772 1.943 - 4TET C75 142 2.708 1.686 1.856 - 4TET O8 143 2.784 1.621 1.764 - 4TET C76 144 2.710 1.530 1.682 - 4TET C77 145 2.573 1.665 1.886 - 4TET C78 146 2.514 1.731 1.991 - 4TET C79 147 2.806 1.925 2.136 - 4TET C80 148 2.937 1.885 2.169 - 4TET C81 149 3.022 1.970 2.242 - 4TET C82 150 2.970 2.093 2.284 - 4TET C83 151 2.847 2.140 2.241 - 4TET C84 152 2.767 2.053 2.168 - 4TET C85 153 2.796 2.279 2.266 - 4TET N4 154 2.678 2.266 2.352 - 4TET C86 155 2.761 2.356 2.144 - 4TET C87 156 2.567 1.825 2.325 - 4TET C88 157 2.486 1.850 2.439 - 4TET H58 158 2.213 1.985 2.287 - 4TET H59 159 2.354 1.949 2.093 - 4TET H60 160 2.889 1.769 1.923 - 4TET H61 161 2.780 1.480 1.614 - 4TET H62 162 2.632 1.577 1.622 - 4TET H63 163 2.669 1.449 1.745 - 4TET H64 164 2.511 1.597 1.829 - 4TET H65 165 2.408 1.712 2.003 - 4TET H66 166 2.970 1.785 2.143 - 4TET H67 167 3.117 1.932 2.281 - 4TET H68 168 3.038 2.161 2.335 - 4TET H69 169 2.669 2.084 2.131 - 4TET H70 170 2.883 2.327 2.312 - 4TET H71 171 2.588 2.249 2.308 - 4TET H72 172 2.685 2.308 2.082 - 4TET H73 173 2.846 2.372 2.075 - 4TET H74 174 2.723 2.455 2.173 - 4TET H75 175 2.662 1.770 2.329 - 4TET H76 176 2.522 1.823 2.538 - 5CAP C89 177 2.150 2.668 1.958 - 5CAP O9 178 2.009 2.641 1.953 - 5CAP H77 179 2.188 2.680 1.856 - 5CAP H78 180 2.212 2.587 1.995 - 5CAP H79 181 2.176 2.756 2.018 - 6CAP C90 182 2.571 2.445 2.742 - 6CAP C91 183 2.511 2.317 2.675 - 6CAP C92 184 2.361 2.314 2.696 - 6CAP C93 185 2.572 2.193 2.750 - 6CAP O10 186 2.541 2.315 2.533 - 6CAP C94 187 2.669 2.317 2.482 - 6CAP O11 188 2.773 2.348 2.537 - 6CAP H80 189 2.543 2.534 2.683 - 6CAP H81 190 2.680 2.433 2.756 - 6CAP H82 191 2.521 2.460 2.839 - 6CAP H83 192 2.314 2.229 2.646 - 6CAP H84 193 2.319 2.399 2.642 - 6CAP H85 194 2.331 2.325 2.801 - 6CAP H86 195 2.534 2.105 2.697 - 6CAP H87 196 2.681 2.196 2.749 - 6CAP H88 197 2.530 2.187 2.851 - 4.31594 4.31594 4.31594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260400.0 - 197 - 1TET C1 1 1.981 2.488 1.845 - 1TET O1 2 2.067 2.404 1.806 - 1TET C2 3 1.840 2.449 1.852 - 1TET C3 4 1.782 2.364 1.755 - 1TET C4 5 1.649 2.325 1.766 - 1TET C5 6 1.564 2.391 1.853 - 1TET C6 7 1.418 2.366 1.851 - 1TET C7 8 1.347 2.338 1.968 - 1TET C8 9 1.207 2.334 1.950 - 1TET C9 10 1.144 2.354 1.824 - 1TET O2 11 1.005 2.340 1.823 - 1TET C10 12 0.931 2.350 1.702 - 1TET C11 13 1.221 2.383 1.714 - 1TET C12 14 1.358 2.387 1.722 - 1TET C13 15 1.413 2.315 2.096 - 1TET C14 16 1.383 2.395 2.206 - 1TET C15 17 1.454 2.373 2.329 - 1TET C16 18 1.548 2.270 2.337 - 1TET C17 19 1.576 2.189 2.231 - 1TET C18 20 1.506 2.208 2.111 - 1TET C19 21 1.678 2.073 2.246 - 1TET N1 22 1.748 2.065 2.120 - 1TET C20 23 1.609 1.936 2.278 - 1TET C21 24 1.620 2.484 1.937 - 1TET C22 25 1.758 2.512 1.938 - 1TET H1 26 1.829 2.324 1.667 - 1TET H2 27 1.614 2.254 1.692 - 1TET H3 28 1.145 2.310 2.036 - 1TET H4 29 0.970 2.298 1.614 - 1TET H5 30 0.916 2.456 1.679 - 1TET H6 31 0.829 2.318 1.725 - 1TET H7 32 1.180 2.395 1.614 - 1TET H8 33 1.424 2.418 1.643 - 1TET H9 34 1.312 2.475 2.191 - 1TET H10 35 1.433 2.429 2.420 - 1TET H11 36 1.606 2.270 2.429 - 1TET H12 37 1.518 2.143 2.025 - 1TET H13 38 1.750 2.098 2.323 - 1TET H14 39 1.723 2.127 2.042 - 1TET H15 40 1.542 1.907 2.196 - 1TET H16 41 1.560 1.942 2.377 - 1TET H17 42 1.687 1.860 2.288 - 1TET H18 43 1.551 2.541 1.999 - 1TET H19 44 1.801 2.594 1.995 - 2TET C23 45 1.868 2.001 2.111 - 2TET O3 46 1.927 1.967 2.215 - 2TET C24 47 1.938 1.993 1.981 - 2TET C25 48 1.885 2.044 1.867 - 2TET C26 49 1.951 2.025 1.746 - 2TET C27 50 2.074 1.955 1.736 - 2TET C28 51 2.128 1.928 1.600 - 2TET C29 52 2.266 1.938 1.561 - 2TET C30 53 2.300 1.913 1.426 - 2TET C31 54 2.204 1.871 1.333 - 2TET O4 55 2.259 1.833 1.218 - 2TET C32 56 2.174 1.821 1.110 - 2TET C33 57 2.069 1.857 1.375 - 2TET C34 58 2.034 1.884 1.503 - 2TET C35 59 2.373 1.984 1.652 - 2TET C36 60 2.496 1.915 1.671 - 2TET C37 61 2.600 1.959 1.757 - 2TET C38 62 2.580 2.078 1.828 - 2TET C39 63 2.458 2.149 1.810 - 2TET C40 64 2.356 2.106 1.724 - 2TET C41 65 2.431 2.270 1.898 - 2TET N2 66 2.316 2.260 1.980 - 2TET C42 67 2.429 2.395 1.808 - 2TET C43 68 2.127 1.903 1.855 - 2TET C44 69 2.059 1.920 1.975 - 2TET H20 70 1.799 2.111 1.871 - 2TET H21 71 1.907 2.071 1.657 - 2TET H22 72 2.402 1.922 1.388 - 2TET H23 73 2.237 1.777 1.032 - 2TET H24 74 2.131 1.917 1.079 - 2TET H25 75 2.092 1.750 1.121 - 2TET H26 76 1.995 1.820 1.304 - 2TET H27 77 1.930 1.865 1.528 - 2TET H28 78 2.520 1.827 1.612 - 2TET H29 79 2.696 1.910 1.767 - 2TET H30 80 2.653 2.114 1.900 - 2TET H31 81 2.268 2.166 1.708 - 2TET H32 82 2.520 2.283 1.960 - 2TET H33 83 2.222 2.263 1.940 - 2TET H34 84 2.438 2.485 1.869 - 2TET H35 85 2.334 2.401 1.752 - 2TET H36 86 2.513 2.387 1.737 - 2TET H37 87 2.220 1.847 1.861 - 2TET H38 88 2.090 1.866 2.063 - 3TET C45 89 2.321 2.283 2.118 - 3TET O5 90 2.426 2.278 2.172 - 3TET C46 91 2.196 2.314 2.196 - 3TET C47 92 2.066 2.294 2.144 - 3TET C48 93 1.949 2.336 2.206 - 3TET C49 94 1.961 2.386 2.336 - 3TET C50 95 1.850 2.451 2.404 - 3TET C51 96 1.810 2.424 2.539 - 3TET C52 97 1.707 2.504 2.582 - 3TET C53 98 1.641 2.607 2.512 - 3TET O6 99 1.531 2.676 2.559 - 3TET C54 100 1.480 2.639 2.689 - 3TET C55 101 1.693 2.641 2.383 - 3TET C56 102 1.796 2.558 2.328 - 3TET C57 103 1.882 2.331 2.626 - 3TET C58 104 1.919 2.373 2.755 - 3TET C59 105 1.996 2.288 2.838 - 3TET C60 106 2.024 2.163 2.793 - 3TET C61 107 1.980 2.119 2.665 - 3TET C62 108 1.907 2.205 2.584 - 3TET C63 109 2.007 1.983 2.628 - 3TET N3 110 2.105 1.988 2.519 - 3TET C64 111 1.885 1.905 2.583 - 3TET C65 112 2.085 2.395 2.401 - 3TET C66 113 2.203 2.362 2.328 - 3TET H39 114 2.055 2.257 2.043 - 3TET H40 115 1.852 2.336 2.159 - 3TET H41 116 1.666 2.471 2.677 - 3TET H42 117 1.479 2.532 2.710 - 3TET H43 118 1.375 2.672 2.700 - 3TET H44 119 1.537 2.682 2.772 - 3TET H45 120 1.651 2.717 2.317 - 3TET H46 121 1.844 2.589 2.234 - 3TET H47 122 1.886 2.469 2.791 - 3TET H48 123 2.032 2.326 2.934 - 3TET H49 124 2.084 2.101 2.859 - 3TET H50 125 1.885 2.178 2.481 - 3TET H51 126 2.050 1.925 2.710 - 3TET H52 127 2.071 1.989 2.423 - 3TET H53 128 1.809 1.910 2.662 - 3TET H54 129 1.905 1.800 2.566 - 3TET H55 130 1.850 1.949 2.488 - 3TET H56 131 2.093 2.444 2.497 - 3TET H57 132 2.297 2.397 2.368 - 4TET C67 133 2.246 1.964 2.536 - 4TET O7 134 2.289 1.941 2.649 - 4TET C68 135 2.342 1.947 2.412 - 4TET C69 136 2.300 1.962 2.280 - 4TET C70 137 2.383 1.924 2.168 - 4TET C71 138 2.509 1.880 2.191 - 4TET C72 139 2.592 1.814 2.086 - 4TET C73 140 2.732 1.833 2.077 - 4TET C74 141 2.803 1.747 1.990 - 4TET C75 142 2.739 1.665 1.894 - 4TET O8 143 2.807 1.599 1.797 - 4TET C76 144 2.745 1.564 1.672 - 4TET C77 145 2.602 1.653 1.905 - 4TET C78 146 2.526 1.731 1.991 - 4TET C79 147 2.816 1.934 2.150 - 4TET C80 148 2.949 1.911 2.188 - 4TET C81 149 3.031 2.003 2.251 - 4TET C82 150 2.972 2.128 2.281 - 4TET C83 151 2.840 2.167 2.240 - 4TET C84 152 2.764 2.068 2.172 - 4TET C85 153 2.785 2.301 2.272 - 4TET N4 154 2.658 2.273 2.341 - 4TET C86 155 2.760 2.384 2.146 - 4TET C87 156 2.558 1.876 2.322 - 4TET C88 157 2.478 1.906 2.429 - 4TET H58 158 2.204 2.008 2.253 - 4TET H59 159 2.340 1.921 2.068 - 4TET H60 160 2.912 1.748 1.986 - 4TET H61 161 2.684 1.474 1.683 - 4TET H62 162 2.818 1.537 1.593 - 4TET H63 163 2.681 1.642 1.633 - 4TET H64 164 2.543 1.595 1.835 - 4TET H65 165 2.419 1.716 2.002 - 4TET H66 166 2.987 1.810 2.182 - 4TET H67 167 3.130 1.975 2.283 - 4TET H68 168 3.023 2.202 2.343 - 4TET H69 169 2.663 2.093 2.141 - 4TET H70 170 2.845 2.356 2.345 - 4TET H71 171 2.573 2.267 2.284 - 4TET H72 172 2.849 2.408 2.088 - 4TET H73 173 2.705 2.473 2.179 - 4TET H74 174 2.696 2.329 2.076 - 4TET H75 175 2.654 1.830 2.349 - 4TET H76 176 2.511 1.897 2.532 - 5CAP C89 177 2.151 2.641 1.897 - 5CAP O9 178 2.006 2.609 1.896 - 5CAP H77 179 2.197 2.570 1.966 - 5CAP H78 180 2.178 2.738 1.941 - 5CAP H79 181 2.187 2.638 1.794 - 6CAP C90 182 2.536 2.423 2.718 - 6CAP C91 183 2.476 2.292 2.660 - 6CAP C92 184 2.325 2.297 2.672 - 6CAP C93 185 2.535 2.175 2.741 - 6CAP O10 186 2.506 2.275 2.519 - 6CAP C94 187 2.637 2.270 2.475 - 6CAP O11 188 2.737 2.279 2.552 - 6CAP H80 189 2.636 2.398 2.754 - 6CAP H81 190 2.478 2.456 2.805 - 6CAP H82 191 2.553 2.502 2.645 - 6CAP H83 192 2.277 2.207 2.635 - 6CAP H84 193 2.288 2.377 2.607 - 6CAP H85 194 2.293 2.312 2.776 - 6CAP H86 195 2.640 2.192 2.765 - 6CAP H87 196 2.486 2.159 2.837 - 6CAP H88 197 2.523 2.081 2.684 - 4.31073 4.31073 4.31073 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260600.0 - 197 - 1TET C1 1 1.996 2.520 1.878 - 1TET O1 2 2.074 2.439 1.825 - 1TET C2 3 1.851 2.486 1.864 - 1TET C3 4 1.807 2.382 1.781 - 1TET C4 5 1.674 2.353 1.777 - 1TET C5 6 1.575 2.419 1.854 - 1TET C6 7 1.435 2.380 1.844 - 1TET C7 8 1.366 2.326 1.952 - 1TET C8 9 1.234 2.291 1.936 - 1TET C9 10 1.165 2.306 1.808 - 1TET O2 11 1.036 2.268 1.780 - 1TET C10 12 0.955 2.227 1.890 - 1TET C11 13 1.238 2.375 1.708 - 1TET C12 14 1.371 2.407 1.725 - 1TET C13 15 1.424 2.312 2.080 - 1TET C14 16 1.385 2.389 2.191 - 1TET C15 17 1.449 2.375 2.314 - 1TET C16 18 1.554 2.279 2.326 - 1TET C17 19 1.590 2.191 2.223 - 1TET C18 20 1.521 2.209 2.099 - 1TET C19 21 1.688 2.076 2.245 - 1TET N1 22 1.768 2.053 2.122 - 1TET C20 23 1.617 1.945 2.291 - 1TET C21 24 1.621 2.524 1.938 - 1TET C22 25 1.757 2.552 1.947 - 1TET H1 26 1.875 2.331 1.713 - 1TET H2 27 1.636 2.283 1.703 - 1TET H3 28 1.187 2.251 2.025 - 1TET H4 29 0.999 2.157 1.962 - 1TET H5 30 0.858 2.189 1.855 - 1TET H6 31 0.935 2.321 1.940 - 1TET H7 32 1.184 2.396 1.616 - 1TET H8 33 1.429 2.449 1.644 - 1TET H9 34 1.312 2.467 2.172 - 1TET H10 35 1.416 2.432 2.399 - 1TET H11 36 1.601 2.275 2.423 - 1TET H12 37 1.541 2.146 2.013 - 1TET H13 38 1.760 2.104 2.323 - 1TET H14 39 1.710 2.069 2.040 - 1TET H15 40 1.546 1.917 2.214 - 1TET H16 41 1.566 1.965 2.387 - 1TET H17 42 1.694 1.869 2.304 - 1TET H18 43 1.553 2.585 1.997 - 1TET H19 44 1.791 2.627 2.017 - 2TET C23 45 1.896 2.005 2.110 - 2TET O3 46 1.944 1.957 2.217 - 2TET C24 47 1.967 1.992 1.981 - 2TET C25 48 1.920 2.058 1.871 - 2TET C26 49 1.975 2.031 1.741 - 2TET C27 50 2.084 1.950 1.724 - 2TET C28 51 2.137 1.926 1.595 - 2TET C29 52 2.274 1.958 1.565 - 2TET C30 53 2.318 1.944 1.434 - 2TET C31 54 2.238 1.888 1.330 - 2TET O4 55 2.275 1.867 1.197 - 2TET C32 56 2.396 1.930 1.154 - 2TET C33 57 2.108 1.855 1.363 - 2TET C34 58 2.055 1.881 1.491 - 2TET C35 59 2.369 2.016 1.656 - 2TET C36 60 2.489 1.948 1.676 - 2TET C37 61 2.584 1.994 1.760 - 2TET C38 62 2.559 2.118 1.827 - 2TET C39 63 2.440 2.192 1.814 - 2TET C40 64 2.341 2.133 1.731 - 2TET C41 65 2.426 2.324 1.884 - 2TET N2 66 2.302 2.317 1.965 - 2TET C42 67 2.410 2.427 1.771 - 2TET C43 68 2.140 1.899 1.844 - 2TET C44 69 2.082 1.911 1.973 - 2TET H20 70 1.836 2.128 1.873 - 2TET H21 71 1.921 2.077 1.659 - 2TET H22 72 2.420 1.972 1.417 - 2TET H23 73 2.486 1.898 1.209 - 2TET H24 74 2.381 2.038 1.162 - 2TET H25 75 2.410 1.914 1.047 - 2TET H26 76 2.035 1.822 1.289 - 2TET H27 77 1.950 1.856 1.506 - 2TET H28 78 2.508 1.856 1.622 - 2TET H29 79 2.674 1.938 1.784 - 2TET H30 80 2.636 2.149 1.897 - 2TET H31 81 2.241 2.176 1.719 - 2TET H32 82 2.516 2.342 1.943 - 2TET H33 83 2.211 2.332 1.921 - 2TET H34 84 2.403 2.528 1.814 - 2TET H35 85 2.325 2.404 1.705 - 2TET H36 86 2.502 2.419 1.713 - 2TET H37 87 2.227 1.835 1.835 - 2TET H38 88 2.124 1.866 2.063 - 3TET C45 89 2.297 2.307 2.104 - 3TET O5 90 2.400 2.289 2.165 - 3TET C46 91 2.169 2.332 2.179 - 3TET C47 92 2.036 2.316 2.126 - 3TET C48 93 1.931 2.358 2.200 - 3TET C49 94 1.940 2.408 2.331 - 3TET C50 95 1.827 2.464 2.401 - 3TET C51 96 1.804 2.448 2.540 - 3TET C52 97 1.693 2.514 2.595 - 3TET C53 98 1.614 2.605 2.523 - 3TET O6 99 1.523 2.685 2.584 - 3TET C54 100 1.424 2.627 2.667 - 3TET C55 101 1.636 2.624 2.385 - 3TET C56 102 1.743 2.550 2.332 - 3TET C57 103 1.883 2.355 2.628 - 3TET C58 104 1.924 2.390 2.757 - 3TET C59 105 1.991 2.301 2.841 - 3TET C60 106 2.024 2.174 2.795 - 3TET C61 107 1.988 2.131 2.670 - 3TET C62 108 1.920 2.225 2.587 - 3TET C63 109 2.014 1.994 2.627 - 3TET N3 110 2.109 2.000 2.514 - 3TET C64 111 1.890 1.918 2.586 - 3TET C65 112 2.065 2.419 2.386 - 3TET C66 113 2.177 2.381 2.311 - 3TET H39 114 2.023 2.268 2.029 - 3TET H40 115 1.830 2.343 2.163 - 3TET H41 116 1.663 2.492 2.697 - 3TET H42 117 1.460 2.557 2.745 - 3TET H43 118 1.351 2.576 2.603 - 3TET H44 119 1.379 2.709 2.724 - 3TET H45 120 1.580 2.688 2.319 - 3TET H46 121 1.754 2.563 2.225 - 3TET H47 122 1.903 2.489 2.798 - 3TET H48 123 2.028 2.334 2.938 - 3TET H49 124 2.087 2.110 2.856 - 3TET H50 125 1.892 2.198 2.486 - 3TET H51 126 2.057 1.943 2.713 - 3TET H52 127 2.072 1.978 2.422 - 3TET H53 128 1.862 1.947 2.484 - 3TET H54 129 1.809 1.959 2.646 - 3TET H55 130 1.898 1.809 2.596 - 3TET H56 131 2.084 2.466 2.482 - 3TET H57 132 2.276 2.391 2.353 - 4TET C67 133 2.246 1.977 2.531 - 4TET O7 134 2.283 1.969 2.648 - 4TET C68 135 2.343 1.952 2.415 - 4TET C69 136 2.308 1.988 2.278 - 4TET C70 137 2.380 1.934 2.170 - 4TET C71 138 2.492 1.854 2.196 - 4TET C72 139 2.557 1.786 2.081 - 4TET C73 140 2.692 1.791 2.049 - 4TET C74 141 2.748 1.707 1.947 - 4TET C75 142 2.672 1.620 1.879 - 4TET O8 143 2.726 1.531 1.792 - 4TET C76 144 2.680 1.397 1.792 - 4TET C77 145 2.531 1.622 1.902 - 4TET C78 146 2.475 1.705 2.000 - 4TET C79 147 2.779 1.884 2.124 - 4TET C80 148 2.912 1.852 2.145 - 4TET C81 149 2.995 1.940 2.213 - 4TET C82 150 2.951 2.066 2.248 - 4TET C83 151 2.822 2.105 2.203 - 4TET C84 152 2.735 2.014 2.145 - 4TET C85 153 2.774 2.241 2.232 - 4TET N4 154 2.651 2.246 2.309 - 4TET C86 155 2.781 2.329 2.098 - 4TET C87 156 2.531 1.831 2.329 - 4TET C88 157 2.457 1.880 2.443 - 4TET H58 158 2.215 2.040 2.259 - 4TET H59 159 2.350 1.949 2.066 - 4TET H60 160 2.852 1.715 1.914 - 4TET H61 161 2.758 1.323 1.807 - 4TET H62 162 2.631 1.382 1.696 - 4TET H63 163 2.602 1.378 1.867 - 4TET H64 164 2.463 1.560 1.845 - 4TET H65 165 2.370 1.696 2.027 - 4TET H66 166 2.949 1.752 2.122 - 4TET H67 167 3.098 1.911 2.234 - 4TET H68 168 3.023 2.137 2.286 - 4TET H69 169 2.634 2.039 2.113 - 4TET H70 170 2.843 2.295 2.298 - 4TET H71 171 2.566 2.271 2.256 - 4TET H72 172 2.876 2.306 2.051 - 4TET H73 173 2.783 2.437 2.121 - 4TET H74 174 2.703 2.302 2.026 - 4TET H75 175 2.617 1.767 2.345 - 4TET H76 176 2.477 1.850 2.546 - 5CAP C89 177 2.171 2.667 1.941 - 5CAP O9 178 2.029 2.643 1.930 - 5CAP H77 179 2.192 2.764 1.988 - 5CAP H78 180 2.213 2.675 1.841 - 5CAP H79 181 2.218 2.589 2.002 - 6CAP C90 182 2.564 2.456 2.661 - 6CAP C91 183 2.480 2.333 2.620 - 6CAP C92 184 2.327 2.356 2.623 - 6CAP C93 185 2.512 2.215 2.715 - 6CAP O10 186 2.516 2.310 2.483 - 6CAP C94 187 2.634 2.273 2.444 - 6CAP O11 188 2.735 2.261 2.514 - 6CAP H80 189 2.570 2.532 2.581 - 6CAP H81 190 2.665 2.435 2.696 - 6CAP H82 191 2.508 2.503 2.742 - 6CAP H83 192 2.281 2.266 2.583 - 6CAP H84 193 2.305 2.442 2.560 - 6CAP H85 194 2.283 2.378 2.721 - 6CAP H86 195 2.457 2.214 2.810 - 6CAP H87 196 2.498 2.125 2.655 - 6CAP H88 197 2.618 2.210 2.745 - 4.33101 4.33101 4.33101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 261000.0 - 197 - 1TET C1 1 1.976 2.521 1.868 - 1TET O1 2 2.062 2.455 1.811 - 1TET C2 3 1.830 2.489 1.853 - 1TET C3 4 1.783 2.398 1.756 - 1TET C4 5 1.651 2.354 1.758 - 1TET C5 6 1.560 2.413 1.845 - 1TET C6 7 1.420 2.373 1.832 - 1TET C7 8 1.348 2.336 1.943 - 1TET C8 9 1.213 2.299 1.927 - 1TET C9 10 1.152 2.303 1.800 - 1TET O2 11 1.020 2.279 1.785 - 1TET C10 12 0.928 2.276 1.903 - 1TET C11 13 1.230 2.336 1.687 - 1TET C12 14 1.363 2.374 1.705 - 1TET C13 15 1.412 2.326 2.072 - 1TET C14 16 1.376 2.410 2.176 - 1TET C15 17 1.445 2.405 2.298 - 1TET C16 18 1.539 2.305 2.316 - 1TET C17 19 1.571 2.217 2.213 - 1TET C18 20 1.506 2.229 2.093 - 1TET C19 21 1.668 2.109 2.238 - 1TET N1 22 1.738 2.076 2.118 - 1TET C20 23 1.591 1.987 2.281 - 1TET C21 24 1.607 2.510 1.935 - 1TET C22 25 1.738 2.543 1.939 - 1TET H1 26 1.850 2.373 1.674 - 1TET H2 27 1.616 2.282 1.684 - 1TET H3 28 1.163 2.264 2.017 - 1TET H4 29 0.828 2.249 1.870 - 1TET H5 30 0.918 2.378 1.939 - 1TET H6 31 0.957 2.217 1.990 - 1TET H7 32 1.179 2.334 1.590 - 1TET H8 33 1.419 2.409 1.619 - 1TET H9 34 1.305 2.486 2.147 - 1TET H10 35 1.421 2.479 2.374 - 1TET H11 36 1.582 2.300 2.415 - 1TET H12 37 1.537 2.157 2.018 - 1TET H13 38 1.736 2.138 2.317 - 1TET H14 39 1.701 2.097 2.025 - 1TET H15 40 1.529 1.942 2.203 - 1TET H16 41 1.529 2.008 2.369 - 1TET H17 42 1.652 1.897 2.297 - 1TET H18 43 1.539 2.560 2.003 - 1TET H19 44 1.772 2.617 2.012 - 2TET C23 45 1.868 2.024 2.105 - 2TET O3 46 1.925 1.993 2.210 - 2TET C24 47 1.928 2.002 1.969 - 2TET C25 48 1.879 2.083 1.862 - 2TET C26 49 1.938 2.070 1.737 - 2TET C27 50 2.043 1.974 1.711 - 2TET C28 51 2.082 1.940 1.571 - 2TET C29 52 2.220 1.944 1.527 - 2TET C30 53 2.247 1.913 1.392 - 2TET C31 54 2.150 1.881 1.296 - 2TET O4 55 2.175 1.842 1.165 - 2TET C32 56 2.313 1.836 1.124 - 2TET C33 57 2.024 1.880 1.342 - 2TET C34 58 1.987 1.913 1.471 - 2TET C35 59 2.328 1.977 1.630 - 2TET C36 60 2.433 1.884 1.646 - 2TET C37 61 2.534 1.913 1.738 - 2TET C38 62 2.532 2.030 1.812 - 2TET C39 63 2.429 2.125 1.794 - 2TET C40 64 2.327 2.095 1.701 - 2TET C41 65 2.428 2.249 1.883 - 2TET N2 66 2.316 2.256 1.969 - 2TET C42 67 2.420 2.368 1.796 - 2TET C43 68 2.088 1.897 1.820 - 2TET C44 69 2.032 1.918 1.946 - 2TET H20 70 1.802 2.156 1.887 - 2TET H21 71 1.897 2.127 1.653 - 2TET H22 72 2.348 1.919 1.353 - 2TET H23 73 2.326 1.795 1.025 - 2TET H24 74 2.363 1.764 1.190 - 2TET H25 75 2.358 1.936 1.123 - 2TET H26 76 1.949 1.857 1.267 - 2TET H27 77 1.883 1.902 1.503 - 2TET H28 78 2.444 1.799 1.580 - 2TET H29 79 2.614 1.841 1.749 - 2TET H30 80 2.605 2.037 1.890 - 2TET H31 81 2.237 2.155 1.693 - 2TET H32 82 2.519 2.256 1.943 - 2TET H33 83 2.225 2.286 1.930 - 2TET H34 84 2.409 2.463 1.849 - 2TET H35 85 2.338 2.355 1.726 - 2TET H36 86 2.517 2.369 1.743 - 2TET H37 87 2.175 1.831 1.815 - 2TET H38 88 2.065 1.867 2.035 - 3TET C45 89 2.316 2.265 2.108 - 3TET O5 90 2.425 2.270 2.163 - 3TET C46 91 2.200 2.313 2.190 - 3TET C47 92 2.073 2.312 2.127 - 3TET C48 93 1.966 2.370 2.196 - 3TET C49 94 1.979 2.419 2.325 - 3TET C50 95 1.862 2.480 2.383 - 3TET C51 96 1.826 2.462 2.522 - 3TET C52 97 1.720 2.526 2.582 - 3TET C53 98 1.636 2.608 2.503 - 3TET O6 99 1.521 2.663 2.548 - 3TET C54 100 1.450 2.598 2.655 - 3TET C55 101 1.673 2.636 2.374 - 3TET C56 102 1.783 2.573 2.313 - 3TET C57 103 1.899 2.364 2.611 - 3TET C58 104 1.939 2.395 2.735 - 3TET C59 105 1.994 2.301 2.824 - 3TET C60 106 2.015 2.168 2.778 - 3TET C61 107 1.976 2.128 2.647 - 3TET C62 108 1.918 2.230 2.567 - 3TET C63 109 2.007 1.991 2.600 - 3TET N3 110 2.102 1.982 2.487 - 3TET C64 111 1.876 1.913 2.562 - 3TET C65 112 2.107 2.430 2.383 - 3TET C66 113 2.214 2.364 2.318 - 3TET H39 114 2.069 2.269 2.028 - 3TET H40 115 1.865 2.366 2.156 - 3TET H41 116 1.700 2.507 2.687 - 3TET H42 117 1.357 2.651 2.672 - 3TET H43 118 1.511 2.596 2.745 - 3TET H44 119 1.424 2.497 2.624 - 3TET H45 120 1.620 2.714 2.320 - 3TET H46 121 1.826 2.611 2.221 - 3TET H47 122 1.943 2.498 2.765 - 3TET H48 123 2.027 2.332 2.922 - 3TET H49 124 2.065 2.095 2.842 - 3TET H50 125 1.898 2.204 2.464 - 3TET H51 126 2.039 1.942 2.692 - 3TET H52 127 2.068 1.956 2.394 - 3TET H53 128 1.814 1.920 2.652 - 3TET H54 129 1.899 1.808 2.541 - 3TET H55 130 1.824 1.964 2.481 - 3TET H56 131 2.130 2.482 2.475 - 3TET H57 132 2.315 2.377 2.355 - 4TET C67 133 2.239 1.961 2.509 - 4TET O7 134 2.279 1.954 2.624 - 4TET C68 135 2.328 1.926 2.403 - 4TET C69 136 2.292 1.942 2.265 - 4TET C70 137 2.376 1.894 2.161 - 4TET C71 138 2.500 1.834 2.194 - 4TET C72 139 2.588 1.781 2.089 - 4TET C73 140 2.726 1.814 2.071 - 4TET C74 141 2.793 1.753 1.959 - 4TET C75 142 2.727 1.658 1.881 - 4TET O8 143 2.776 1.593 1.770 - 4TET C76 144 2.915 1.600 1.734 - 4TET C77 145 2.601 1.623 1.907 - 4TET C78 146 2.530 1.689 2.007 - 4TET C79 147 2.805 1.907 2.154 - 4TET C80 148 2.933 1.871 2.202 - 4TET C81 149 3.009 1.958 2.274 - 4TET C82 150 2.955 2.086 2.306 - 4TET C83 151 2.834 2.129 2.254 - 4TET C84 152 2.750 2.034 2.188 - 4TET C85 153 2.791 2.270 2.277 - 4TET N4 154 2.664 2.270 2.349 - 4TET C86 155 2.774 2.328 2.136 - 4TET C87 156 2.546 1.832 2.329 - 4TET C88 157 2.458 1.872 2.425 - 4TET H58 158 2.203 1.998 2.241 - 4TET H59 159 2.359 1.906 2.054 - 4TET H60 160 2.894 1.787 1.937 - 4TET H61 161 2.980 1.595 1.822 - 4TET H62 162 2.935 1.699 1.691 - 4TET H63 163 2.945 1.523 1.662 - 4TET H64 164 2.546 1.558 1.840 - 4TET H65 165 2.429 1.650 2.019 - 4TET H66 166 2.963 1.768 2.186 - 4TET H67 167 3.108 1.931 2.309 - 4TET H68 168 3.016 2.151 2.368 - 4TET H69 169 2.658 2.076 2.150 - 4TET H70 170 2.869 2.327 2.329 - 4TET H71 171 2.579 2.250 2.296 - 4TET H72 172 2.858 2.295 2.074 - 4TET H73 173 2.780 2.438 2.139 - 4TET H74 174 2.678 2.305 2.090 - 4TET H75 175 2.646 1.796 2.354 - 4TET H76 176 2.491 1.857 2.528 - 5CAP C89 177 2.145 2.629 2.006 - 5CAP O9 178 2.008 2.624 1.957 - 5CAP H77 179 2.160 2.735 2.024 - 5CAP H78 180 2.219 2.591 1.935 - 5CAP H79 181 2.153 2.578 2.102 - 6CAP C90 182 2.555 2.449 2.737 - 6CAP C91 183 2.493 2.324 2.673 - 6CAP C92 184 2.345 2.338 2.670 - 6CAP C93 185 2.522 2.197 2.755 - 6CAP O10 186 2.527 2.313 2.532 - 6CAP C94 187 2.654 2.289 2.488 - 6CAP O11 188 2.749 2.288 2.561 - 6CAP H80 189 2.553 2.538 2.673 - 6CAP H81 190 2.662 2.431 2.755 - 6CAP H82 191 2.508 2.466 2.834 - 6CAP H83 192 2.293 2.250 2.629 - 6CAP H84 193 2.311 2.421 2.606 - 6CAP H85 194 2.310 2.359 2.772 - 6CAP H86 195 2.630 2.177 2.758 - 6CAP H87 196 2.486 2.218 2.856 - 6CAP H88 197 2.457 2.117 2.717 - 4.32110 4.32110 4.32110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262200.0 - 197 - 1TET C1 1 1.953 2.535 1.876 - 1TET O1 2 2.048 2.472 1.834 - 1TET C2 3 1.818 2.485 1.859 - 1TET C3 4 1.784 2.379 1.760 - 1TET C4 5 1.656 2.337 1.749 - 1TET C5 6 1.550 2.384 1.834 - 1TET C6 7 1.414 2.337 1.828 - 1TET C7 8 1.345 2.302 1.950 - 1TET C8 9 1.209 2.268 1.938 - 1TET C9 10 1.143 2.267 1.813 - 1TET O2 11 1.007 2.242 1.787 - 1TET C10 12 0.922 2.253 1.899 - 1TET C11 13 1.217 2.292 1.699 - 1TET C12 14 1.352 2.319 1.707 - 1TET C13 15 1.410 2.301 2.080 - 1TET C14 16 1.369 2.380 2.186 - 1TET C15 17 1.437 2.376 2.307 - 1TET C16 18 1.543 2.283 2.326 - 1TET C17 19 1.582 2.194 2.228 - 1TET C18 20 1.509 2.205 2.105 - 1TET C19 21 1.696 2.096 2.250 - 1TET N1 22 1.769 2.073 2.131 - 1TET C20 23 1.634 1.958 2.289 - 1TET C21 24 1.582 2.488 1.921 - 1TET C22 25 1.713 2.537 1.939 - 1TET H1 26 1.864 2.338 1.700 - 1TET H2 27 1.631 2.263 1.672 - 1TET H3 28 1.157 2.233 2.026 - 1TET H4 29 0.821 2.250 1.858 - 1TET H5 30 0.926 2.348 1.953 - 1TET H6 31 0.944 2.168 1.964 - 1TET H7 32 1.170 2.285 1.601 - 1TET H8 33 1.410 2.324 1.616 - 1TET H9 34 1.290 2.453 2.175 - 1TET H10 35 1.407 2.439 2.391 - 1TET H11 36 1.602 2.287 2.416 - 1TET H12 37 1.538 2.133 2.028 - 1TET H13 38 1.759 2.125 2.334 - 1TET H14 39 1.723 2.098 2.043 - 1TET H15 40 1.545 1.963 2.353 - 1TET H16 41 1.708 1.896 2.340 - 1TET H17 42 1.594 1.898 2.206 - 1TET H18 43 1.502 2.531 1.981 - 1TET H19 44 1.724 2.620 2.009 - 2TET C23 45 1.900 2.036 2.114 - 2TET O3 46 1.957 2.004 2.216 - 2TET C24 47 1.961 2.018 1.982 - 2TET C25 48 1.903 2.070 1.867 - 2TET C26 49 1.964 2.042 1.743 - 2TET C27 50 2.080 1.966 1.729 - 2TET C28 51 2.137 1.935 1.588 - 2TET C29 52 2.277 1.945 1.561 - 2TET C30 53 2.332 1.894 1.439 - 2TET C31 54 2.242 1.842 1.344 - 2TET O4 55 2.280 1.799 1.226 - 2TET C32 56 2.406 1.840 1.170 - 2TET C33 57 2.107 1.834 1.372 - 2TET C34 58 2.052 1.880 1.487 - 2TET C35 59 2.371 2.012 1.653 - 2TET C36 60 2.496 1.952 1.683 - 2TET C37 61 2.594 2.008 1.765 - 2TET C38 62 2.566 2.128 1.831 - 2TET C39 63 2.439 2.186 1.813 - 2TET C40 64 2.344 2.133 1.723 - 2TET C41 65 2.417 2.319 1.870 - 2TET N2 66 2.301 2.312 1.954 - 2TET C42 67 2.401 2.433 1.770 - 2TET C43 68 2.140 1.919 1.845 - 2TET C44 69 2.078 1.941 1.973 - 2TET H20 70 1.820 2.140 1.872 - 2TET H21 71 1.917 2.084 1.656 - 2TET H22 72 2.439 1.898 1.425 - 2TET H23 73 2.419 1.803 1.069 - 2TET H24 74 2.488 1.808 1.237 - 2TET H25 75 2.411 1.949 1.161 - 2TET H26 76 2.039 1.792 1.297 - 2TET H27 77 1.947 1.861 1.508 - 2TET H28 78 2.525 1.859 1.634 - 2TET H29 79 2.692 1.961 1.778 - 2TET H30 80 2.644 2.178 1.888 - 2TET H31 81 2.256 2.191 1.696 - 2TET H32 82 2.504 2.348 1.930 - 2TET H33 83 2.216 2.351 1.913 - 2TET H34 84 2.413 2.527 1.825 - 2TET H35 85 2.302 2.438 1.723 - 2TET H36 86 2.474 2.427 1.690 - 2TET H37 87 2.229 1.856 1.847 - 2TET H38 88 2.116 1.892 2.062 - 3TET C45 89 2.309 2.300 2.094 - 3TET O5 90 2.418 2.289 2.146 - 3TET C46 91 2.192 2.332 2.174 - 3TET C47 92 2.062 2.317 2.121 - 3TET C48 93 1.953 2.358 2.198 - 3TET C49 94 1.968 2.401 2.333 - 3TET C50 95 1.844 2.452 2.403 - 3TET C51 96 1.815 2.426 2.536 - 3TET C52 97 1.704 2.491 2.593 - 3TET C53 98 1.622 2.576 2.520 - 3TET O6 99 1.516 2.626 2.593 - 3TET C54 100 1.430 2.713 2.520 - 3TET C55 101 1.663 2.610 2.389 - 3TET C56 102 1.769 2.550 2.334 - 3TET C57 103 1.894 2.338 2.627 - 3TET C58 104 1.935 2.390 2.748 - 3TET C59 105 2.013 2.307 2.831 - 3TET C60 106 2.047 2.177 2.799 - 3TET C61 107 2.001 2.130 2.675 - 3TET C62 108 1.917 2.207 2.599 - 3TET C63 109 2.036 1.991 2.631 - 3TET N3 110 2.141 2.005 2.532 - 3TET C64 111 1.909 1.925 2.576 - 3TET C65 112 2.095 2.410 2.391 - 3TET C66 113 2.207 2.382 2.310 - 3TET H39 114 2.039 2.277 2.023 - 3TET H40 115 1.851 2.358 2.161 - 3TET H41 116 1.671 2.470 2.694 - 3TET H42 117 1.488 2.804 2.498 - 3TET H43 118 1.342 2.741 2.577 - 3TET H44 119 1.388 2.667 2.431 - 3TET H45 120 1.611 2.685 2.331 - 3TET H46 121 1.804 2.587 2.238 - 3TET H47 122 1.907 2.492 2.776 - 3TET H48 123 2.042 2.338 2.932 - 3TET H49 124 2.111 2.118 2.865 - 3TET H50 125 1.886 2.174 2.500 - 3TET H51 126 2.068 1.938 2.722 - 3TET H52 127 2.124 2.042 2.438 - 3TET H53 128 1.818 1.937 2.636 - 3TET H54 129 1.925 1.817 2.576 - 3TET H55 130 1.895 1.964 2.475 - 3TET H56 131 2.107 2.443 2.493 - 3TET H57 132 2.301 2.395 2.359 - 4TET C67 133 2.267 1.951 2.543 - 4TET O7 134 2.293 1.907 2.656 - 4TET C68 135 2.340 1.917 2.421 - 4TET C69 136 2.317 1.989 2.303 - 4TET C70 137 2.381 1.952 2.180 - 4TET C71 138 2.474 1.846 2.186 - 4TET C72 139 2.544 1.796 2.068 - 4TET C73 140 2.685 1.802 2.053 - 4TET C74 141 2.748 1.733 1.943 - 4TET C75 142 2.678 1.660 1.850 - 4TET O8 143 2.747 1.596 1.749 - 4TET C76 144 2.675 1.521 1.648 - 4TET C77 145 2.538 1.664 1.860 - 4TET C78 146 2.472 1.729 1.964 - 4TET C79 147 2.766 1.883 2.145 - 4TET C80 148 2.892 1.829 2.179 - 4TET C81 149 2.980 1.908 2.257 - 4TET C82 150 2.944 2.040 2.297 - 4TET C83 151 2.820 2.095 2.256 - 4TET C84 152 2.736 2.014 2.181 - 4TET C85 153 2.784 2.240 2.282 - 4TET N4 154 2.661 2.239 2.357 - 4TET C86 155 2.775 2.313 2.146 - 4TET C87 156 2.498 1.780 2.301 - 4TET C88 157 2.433 1.812 2.421 - 4TET H58 158 2.258 2.079 2.309 - 4TET H59 159 2.369 1.996 2.082 - 4TET H60 160 2.857 1.729 1.939 - 4TET H61 161 2.607 1.446 1.687 - 4TET H62 162 2.757 1.476 1.591 - 4TET H63 163 2.620 1.587 1.581 - 4TET H64 164 2.472 1.624 1.784 - 4TET H65 165 2.364 1.743 1.957 - 4TET H66 166 2.918 1.726 2.157 - 4TET H67 167 3.076 1.865 2.283 - 4TET H68 168 3.006 2.109 2.354 - 4TET H69 169 2.645 2.056 2.140 - 4TET H70 170 2.873 2.286 2.327 - 4TET H71 171 2.572 2.232 2.308 - 4TET H72 172 2.872 2.303 2.097 - 4TET H73 173 2.753 2.420 2.158 - 4TET H74 174 2.696 2.271 2.085 - 4TET H75 175 2.576 1.704 2.305 - 4TET H76 176 2.455 1.763 2.516 - 5CAP C89 177 2.101 2.689 1.982 - 5CAP O9 178 1.966 2.648 1.949 - 5CAP H77 179 2.145 2.616 2.051 - 5CAP H78 180 2.099 2.792 2.019 - 5CAP H79 181 2.161 2.696 1.892 - 6CAP C90 182 2.538 2.218 2.766 - 6CAP C91 183 2.506 2.336 2.675 - 6CAP C92 184 2.581 2.462 2.708 - 6CAP C93 185 2.356 2.358 2.672 - 6CAP O10 186 2.535 2.295 2.538 - 6CAP C94 187 2.659 2.271 2.492 - 6CAP O11 188 2.760 2.255 2.554 - 6CAP H80 189 2.647 2.212 2.775 - 6CAP H81 190 2.493 2.124 2.730 - 6CAP H82 191 2.505 2.240 2.867 - 6CAP H83 192 2.567 2.493 2.811 - 6CAP H84 193 2.550 2.540 2.637 - 6CAP H85 194 2.688 2.460 2.687 - 6CAP H86 195 2.306 2.269 2.632 - 6CAP H87 196 2.323 2.373 2.776 - 6CAP H88 197 2.332 2.446 2.611 - 4.32674 4.32674 4.32674 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 263000.0 - 197 - 1TET C1 1 1.995 2.527 1.908 - 1TET O1 2 2.082 2.465 1.843 - 1TET C2 3 1.852 2.489 1.885 - 1TET C3 4 1.816 2.380 1.810 - 1TET C4 5 1.678 2.350 1.788 - 1TET C5 6 1.578 2.422 1.856 - 1TET C6 7 1.437 2.387 1.844 - 1TET C7 8 1.360 2.343 1.952 - 1TET C8 9 1.223 2.325 1.929 - 1TET C9 10 1.164 2.332 1.806 - 1TET O2 11 1.033 2.304 1.798 - 1TET C10 12 0.968 2.414 1.738 - 1TET C11 13 1.245 2.379 1.700 - 1TET C12 14 1.378 2.396 1.716 - 1TET C13 15 1.418 2.317 2.081 - 1TET C14 16 1.357 2.364 2.195 - 1TET C15 17 1.412 2.352 2.326 - 1TET C16 18 1.508 2.254 2.338 - 1TET C17 19 1.566 2.195 2.231 - 1TET C18 20 1.520 2.227 2.099 - 1TET C19 21 1.674 2.088 2.249 - 1TET N1 22 1.761 2.072 2.142 - 1TET C20 23 1.610 1.953 2.287 - 1TET C21 24 1.617 2.528 1.931 - 1TET C22 25 1.752 2.567 1.944 - 1TET H1 26 1.890 2.314 1.764 - 1TET H2 27 1.662 2.267 1.721 - 1TET H3 28 1.157 2.289 2.008 - 1TET H4 29 0.975 2.400 1.630 - 1TET H5 30 1.010 2.512 1.765 - 1TET H6 31 0.864 2.408 1.769 - 1TET H7 32 1.212 2.401 1.598 - 1TET H8 33 1.437 2.436 1.633 - 1TET H9 34 1.270 2.425 2.172 - 1TET H10 35 1.374 2.414 2.406 - 1TET H11 36 1.547 2.225 2.436 - 1TET H12 37 1.570 2.182 2.014 - 1TET H13 38 1.727 2.132 2.334 - 1TET H14 39 1.731 2.119 2.057 - 1TET H15 40 1.571 1.964 2.388 - 1TET H16 41 1.688 1.878 2.303 - 1TET H17 42 1.537 1.913 2.216 - 1TET H18 43 1.544 2.588 1.985 - 1TET H19 44 1.767 2.652 2.011 - 2TET C23 45 1.882 2.010 2.142 - 2TET O3 46 1.933 1.962 2.242 - 2TET C24 47 1.948 1.992 2.011 - 2TET C25 48 1.896 2.058 1.897 - 2TET C26 49 1.953 2.040 1.772 - 2TET C27 50 2.065 1.959 1.760 - 2TET C28 51 2.118 1.938 1.627 - 2TET C29 52 2.258 1.938 1.581 - 2TET C30 53 2.287 1.891 1.457 - 2TET C31 54 2.189 1.845 1.368 - 2TET O4 55 2.231 1.799 1.246 - 2TET C32 56 2.145 1.726 1.165 - 2TET C33 57 2.055 1.853 1.408 - 2TET C34 58 2.023 1.888 1.540 - 2TET C35 59 2.367 2.004 1.662 - 2TET C36 60 2.490 1.942 1.665 - 2TET C37 61 2.590 2.003 1.739 - 2TET C38 62 2.571 2.120 1.817 - 2TET C39 63 2.448 2.180 1.815 - 2TET C40 64 2.346 2.121 1.737 - 2TET C41 65 2.429 2.312 1.888 - 2TET N2 66 2.307 2.311 1.967 - 2TET C42 67 2.418 2.420 1.783 - 2TET C43 68 2.121 1.898 1.874 - 2TET C44 69 2.057 1.905 1.996 - 2TET H20 70 1.810 2.123 1.904 - 2TET H21 71 1.916 2.091 1.684 - 2TET H22 72 2.386 1.879 1.414 - 2TET H23 73 2.196 1.701 1.072 - 2TET H24 74 2.061 1.783 1.125 - 2TET H25 75 2.106 1.633 1.206 - 2TET H26 76 1.970 1.828 1.346 - 2TET H27 77 1.917 1.893 1.563 - 2TET H28 78 2.510 1.846 1.619 - 2TET H29 79 2.689 1.957 1.739 - 2TET H30 80 2.645 2.162 1.885 - 2TET H31 81 2.245 2.162 1.737 - 2TET H32 82 2.511 2.341 1.954 - 2TET H33 83 2.221 2.347 1.926 - 2TET H34 84 2.504 2.405 1.717 - 2TET H35 85 2.397 2.519 1.823 - 2TET H36 86 2.333 2.397 1.720 - 2TET H37 87 2.204 1.829 1.869 - 2TET H38 88 2.097 1.852 2.082 - 3TET C45 89 2.317 2.300 2.102 - 3TET O5 90 2.425 2.266 2.156 - 3TET C46 91 2.195 2.327 2.176 - 3TET C47 92 2.071 2.298 2.126 - 3TET C48 93 1.957 2.337 2.192 - 3TET C49 94 1.966 2.402 2.315 - 3TET C50 95 1.848 2.450 2.389 - 3TET C51 96 1.808 2.413 2.519 - 3TET C52 97 1.696 2.469 2.576 - 3TET C53 98 1.610 2.560 2.507 - 3TET O6 99 1.490 2.599 2.561 - 3TET C54 100 1.426 2.516 2.664 - 3TET C55 101 1.645 2.593 2.377 - 3TET C56 102 1.767 2.540 2.316 - 3TET C57 103 1.887 2.321 2.609 - 3TET C58 104 1.931 2.368 2.731 - 3TET C59 105 2.007 2.285 2.815 - 3TET C60 106 2.032 2.148 2.779 - 3TET C61 107 1.991 2.106 2.650 - 3TET C62 108 1.919 2.193 2.570 - 3TET C63 109 2.020 1.963 2.606 - 3TET N3 110 2.124 1.962 2.499 - 3TET C64 111 1.899 1.888 2.550 - 3TET C65 112 2.091 2.418 2.373 - 3TET C66 113 2.205 2.390 2.301 - 3TET H39 114 2.062 2.250 2.030 - 3TET H40 115 1.856 2.311 2.162 - 3TET H41 116 1.674 2.434 2.676 - 3TET H42 117 1.473 2.531 2.762 - 3TET H43 118 1.434 2.409 2.643 - 3TET H44 119 1.324 2.552 2.671 - 3TET H45 120 1.583 2.665 2.326 - 3TET H46 121 1.791 2.577 2.217 - 3TET H47 122 1.909 2.472 2.753 - 3TET H48 123 2.037 2.324 2.913 - 3TET H49 124 2.083 2.085 2.851 - 3TET H50 125 1.890 2.165 2.469 - 3TET H51 126 2.051 1.909 2.695 - 3TET H52 127 2.097 1.984 2.402 - 3TET H53 128 1.842 1.841 2.630 - 3TET H54 129 1.921 1.807 2.480 - 3TET H55 130 1.833 1.956 2.496 - 3TET H56 131 2.106 2.460 2.472 - 3TET H57 132 2.305 2.408 2.338 - 4TET C67 133 2.257 1.939 2.524 - 4TET O7 134 2.289 1.904 2.635 - 4TET C68 135 2.347 1.922 2.413 - 4TET C69 136 2.312 1.966 2.283 - 4TET C70 137 2.385 1.925 2.171 - 4TET C71 138 2.503 1.850 2.186 - 4TET C72 139 2.579 1.806 2.062 - 4TET C73 140 2.719 1.815 2.047 - 4TET C74 141 2.785 1.751 1.940 - 4TET C75 142 2.716 1.677 1.843 - 4TET O8 143 2.769 1.609 1.733 - 4TET C76 144 2.910 1.621 1.703 - 4TET C77 145 2.580 1.670 1.856 - 4TET C78 146 2.511 1.732 1.964 - 4TET C79 147 2.805 1.897 2.128 - 4TET C80 148 2.933 1.856 2.169 - 4TET C81 149 3.003 1.942 2.246 - 4TET C82 150 2.956 2.071 2.277 - 4TET C83 151 2.830 2.113 2.239 - 4TET C84 152 2.756 2.021 2.160 - 4TET C85 153 2.782 2.252 2.274 - 4TET N4 154 2.651 2.254 2.343 - 4TET C86 155 2.772 2.332 2.147 - 4TET C87 156 2.537 1.799 2.313 - 4TET C88 157 2.464 1.841 2.422 - 4TET H58 158 2.219 2.021 2.269 - 4TET H59 159 2.358 1.940 2.067 - 4TET H60 160 2.892 1.760 1.929 - 4TET H61 161 2.972 1.573 1.779 - 4TET H62 162 2.938 1.727 1.710 - 4TET H63 163 2.927 1.585 1.601 - 4TET H64 164 2.527 1.613 1.780 - 4TET H65 165 2.404 1.714 1.979 - 4TET H66 166 2.973 1.758 2.149 - 4TET H67 167 3.093 1.903 2.291 - 4TET H68 168 3.017 2.141 2.333 - 4TET H69 169 2.660 2.059 2.129 - 4TET H70 170 2.852 2.304 2.340 - 4TET H71 171 2.564 2.243 2.293 - 4TET H72 172 2.872 2.350 2.109 - 4TET H73 173 2.721 2.426 2.174 - 4TET H74 174 2.709 2.288 2.068 - 4TET H75 175 2.626 1.738 2.333 - 4TET H76 176 2.490 1.805 2.521 - 5CAP C89 177 2.158 2.668 2.004 - 5CAP O9 178 2.020 2.633 1.990 - 5CAP H77 179 2.195 2.712 1.911 - 5CAP H78 180 2.215 2.578 2.031 - 5CAP H79 181 2.162 2.743 2.083 - 6CAP C90 182 2.545 2.304 2.780 - 6CAP C91 183 2.476 2.345 2.643 - 6CAP C92 184 2.487 2.497 2.617 - 6CAP C93 185 2.326 2.309 2.654 - 6CAP O10 186 2.517 2.265 2.534 - 6CAP C94 187 2.637 2.276 2.479 - 6CAP O11 188 2.737 2.312 2.540 - 6CAP H80 189 2.649 2.337 2.782 - 6CAP H81 190 2.540 2.195 2.794 - 6CAP H82 191 2.494 2.350 2.865 - 6CAP H83 192 2.445 2.544 2.707 - 6CAP H84 193 2.428 2.521 2.529 - 6CAP H85 194 2.589 2.532 2.598 - 6CAP H86 195 2.313 2.207 2.689 - 6CAP H87 196 2.261 2.384 2.700 - 6CAP H88 197 2.280 2.310 2.555 - 4.30523 4.30523 4.30523 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 263400.0 - 197 - 1TET C1 1 2.006 2.550 1.922 - 1TET O1 2 2.092 2.473 1.884 - 1TET C2 3 1.867 2.511 1.892 - 1TET C3 4 1.839 2.404 1.809 - 1TET C4 5 1.705 2.362 1.784 - 1TET C5 6 1.602 2.428 1.841 - 1TET C6 7 1.467 2.378 1.812 - 1TET C7 8 1.385 2.323 1.915 - 1TET C8 9 1.262 2.278 1.886 - 1TET C9 10 1.212 2.278 1.751 - 1TET O2 11 1.083 2.230 1.732 - 1TET C10 12 1.026 2.249 1.607 - 1TET C11 13 1.297 2.331 1.652 - 1TET C12 14 1.420 2.382 1.678 - 1TET C13 15 1.426 2.314 2.058 - 1TET C14 16 1.379 2.402 2.159 - 1TET C15 17 1.434 2.395 2.289 - 1TET C16 18 1.531 2.295 2.321 - 1TET C17 19 1.581 2.206 2.222 - 1TET C18 20 1.526 2.220 2.091 - 1TET C19 21 1.685 2.101 2.260 - 1TET N1 22 1.771 2.093 2.146 - 1TET C20 23 1.618 1.970 2.290 - 1TET C21 24 1.629 2.532 1.933 - 1TET C22 25 1.764 2.570 1.958 - 1TET H1 26 1.920 2.362 1.750 - 1TET H2 27 1.681 2.278 1.718 - 1TET H3 28 1.194 2.252 1.967 - 1TET H4 29 1.025 2.356 1.587 - 1TET H5 30 0.925 2.205 1.611 - 1TET H6 31 1.080 2.191 1.532 - 1TET H7 32 1.268 2.334 1.548 - 1TET H8 33 1.481 2.414 1.594 - 1TET H9 34 1.296 2.469 2.139 - 1TET H10 35 1.389 2.460 2.364 - 1TET H11 36 1.572 2.287 2.422 - 1TET H12 37 1.558 2.158 2.008 - 1TET H13 38 1.741 2.139 2.346 - 1TET H14 39 1.730 2.108 2.054 - 1TET H15 40 1.698 1.898 2.314 - 1TET H16 41 1.552 1.938 2.210 - 1TET H17 42 1.558 1.988 2.379 - 1TET H18 43 1.546 2.576 1.988 - 1TET H19 44 1.781 2.649 2.031 - 2TET C23 45 1.893 2.034 2.138 - 2TET O3 46 1.943 1.987 2.237 - 2TET C24 47 1.950 2.009 2.000 - 2TET C25 48 1.880 2.055 1.885 - 2TET C26 49 1.921 2.011 1.763 - 2TET C27 50 2.040 1.957 1.744 - 2TET C28 51 2.081 1.920 1.605 - 2TET C29 52 2.215 1.941 1.557 - 2TET C30 53 2.245 1.909 1.421 - 2TET C31 54 2.149 1.857 1.331 - 2TET O4 55 2.181 1.831 1.200 - 2TET C32 56 2.077 1.764 1.115 - 2TET C33 57 2.019 1.845 1.380 - 2TET C34 58 1.986 1.875 1.515 - 2TET C35 59 2.338 1.995 1.637 - 2TET C36 60 2.465 1.933 1.623 - 2TET C37 61 2.573 1.966 1.704 - 2TET C38 62 2.555 2.071 1.795 - 2TET C39 63 2.432 2.144 1.805 - 2TET C40 64 2.328 2.102 1.725 - 2TET C41 65 2.421 2.274 1.887 - 2TET N2 66 2.304 2.271 1.975 - 2TET C42 67 2.415 2.401 1.796 - 2TET C43 68 2.118 1.920 1.852 - 2TET C44 69 2.074 1.942 1.982 - 2TET H20 70 1.789 2.112 1.889 - 2TET H21 71 1.863 2.037 1.676 - 2TET H22 72 2.341 1.923 1.376 - 2TET H23 73 1.990 1.829 1.106 - 2TET H24 74 2.051 1.665 1.154 - 2TET H25 75 2.114 1.748 1.014 - 2TET H26 76 1.940 1.808 1.316 - 2TET H27 77 1.884 1.858 1.547 - 2TET H28 78 2.463 1.847 1.557 - 2TET H29 79 2.665 1.910 1.701 - 2TET H30 80 2.634 2.100 1.864 - 2TET H31 81 2.234 2.157 1.731 - 2TET H32 82 2.513 2.285 1.945 - 2TET H33 83 2.217 2.302 1.931 - 2TET H34 84 2.497 2.404 1.723 - 2TET H35 85 2.426 2.493 1.855 - 2TET H36 86 2.323 2.402 1.737 - 2TET H37 87 2.209 1.861 1.840 - 2TET H38 88 2.139 1.906 2.061 - 3TET C45 89 2.303 2.296 2.114 - 3TET O5 90 2.413 2.294 2.167 - 3TET C46 91 2.185 2.320 2.197 - 3TET C47 92 2.054 2.300 2.147 - 3TET C48 93 1.942 2.341 2.226 - 3TET C49 94 1.957 2.384 2.360 - 3TET C50 95 1.842 2.436 2.440 - 3TET C51 96 1.806 2.392 2.569 - 3TET C52 97 1.701 2.459 2.634 - 3TET C53 98 1.615 2.547 2.569 - 3TET O6 99 1.510 2.594 2.647 - 3TET C54 100 1.464 2.729 2.632 - 3TET C55 101 1.652 2.591 2.442 - 3TET C56 102 1.766 2.535 2.380 - 3TET C57 103 1.873 2.285 2.647 - 3TET C58 104 1.904 2.313 2.785 - 3TET C59 105 1.974 2.225 2.865 - 3TET C60 106 2.006 2.102 2.813 - 3TET C61 107 1.982 2.070 2.681 - 3TET C62 108 1.922 2.164 2.599 - 3TET C63 109 2.039 1.939 2.620 - 3TET N3 110 2.149 1.968 2.524 - 3TET C64 111 1.924 1.857 2.550 - 3TET C65 112 2.088 2.382 2.412 - 3TET C66 113 2.201 2.361 2.329 - 3TET H39 114 2.035 2.269 2.045 - 3TET H40 115 1.841 2.350 2.187 - 3TET H41 116 1.667 2.443 2.736 - 3TET H42 117 1.552 2.794 2.634 - 3TET H43 118 1.393 2.749 2.714 - 3TET H44 119 1.416 2.732 2.535 - 3TET H45 120 1.594 2.664 2.387 - 3TET H46 121 1.794 2.587 2.288 - 3TET H47 122 1.867 2.401 2.836 - 3TET H48 123 2.001 2.245 2.968 - 3TET H49 124 2.046 2.029 2.884 - 3TET H50 125 1.894 2.137 2.498 - 3TET H51 126 2.076 1.876 2.701 - 3TET H52 127 2.121 1.990 2.429 - 3TET H53 128 1.951 1.761 2.506 - 3TET H54 129 1.877 1.915 2.471 - 3TET H55 130 1.837 1.837 2.614 - 3TET H56 131 2.100 2.411 2.517 - 3TET H57 132 2.300 2.363 2.373 - 4TET C67 133 2.282 1.933 2.542 - 4TET O7 134 2.322 1.896 2.651 - 4TET C68 135 2.369 1.924 2.423 - 4TET C69 136 2.316 1.951 2.295 - 4TET C70 137 2.387 1.915 2.184 - 4TET C71 138 2.519 1.867 2.190 - 4TET C72 139 2.591 1.826 2.065 - 4TET C73 140 2.723 1.867 2.039 - 4TET C74 141 2.792 1.812 1.932 - 4TET C75 142 2.737 1.707 1.859 - 4TET O8 143 2.815 1.654 1.767 - 4TET C76 144 2.794 1.519 1.722 - 4TET C77 145 2.602 1.670 1.883 - 4TET C78 146 2.527 1.731 1.986 - 4TET C79 147 2.796 1.973 2.121 - 4TET C80 148 2.925 1.937 2.162 - 4TET C81 149 3.003 2.031 2.229 - 4TET C82 150 2.952 2.156 2.270 - 4TET C83 151 2.827 2.197 2.231 - 4TET C84 152 2.746 2.102 2.162 - 4TET C85 153 2.777 2.335 2.268 - 4TET N4 154 2.648 2.325 2.338 - 4TET C86 155 2.752 2.415 2.142 - 4TET C87 156 2.578 1.854 2.319 - 4TET C88 157 2.499 1.877 2.430 - 4TET H58 158 2.213 1.985 2.286 - 4TET H59 159 2.349 1.924 2.082 - 4TET H60 160 2.897 1.838 1.914 - 4TET H61 161 2.804 1.445 1.801 - 4TET H62 162 2.877 1.497 1.653 - 4TET H63 163 2.695 1.510 1.679 - 4TET H64 164 2.551 1.597 1.819 - 4TET H65 165 2.423 1.701 2.001 - 4TET H66 166 2.974 1.848 2.126 - 4TET H67 167 3.101 1.998 2.259 - 4TET H68 168 3.013 2.234 2.315 - 4TET H69 169 2.643 2.127 2.140 - 4TET H70 170 2.851 2.393 2.324 - 4TET H71 171 2.570 2.287 2.286 - 4TET H72 172 2.841 2.404 2.081 - 4TET H73 173 2.733 2.520 2.162 - 4TET H74 174 2.672 2.372 2.080 - 4TET H75 175 2.683 1.829 2.325 - 4TET H76 176 2.549 1.871 2.526 - 5CAP C89 177 2.154 2.682 2.053 - 5CAP O9 178 2.029 2.664 1.984 - 5CAP H77 179 2.164 2.786 2.085 - 5CAP H78 180 2.241 2.649 1.994 - 5CAP H79 181 2.156 2.615 2.140 - 6CAP C90 182 2.541 2.192 2.740 - 6CAP C91 183 2.480 2.307 2.663 - 6CAP C92 184 2.509 2.443 2.723 - 6CAP C93 185 2.327 2.276 2.673 - 6CAP O10 186 2.515 2.299 2.525 - 6CAP C94 187 2.640 2.322 2.478 - 6CAP O11 188 2.740 2.346 2.540 - 6CAP H80 189 2.512 2.194 2.846 - 6CAP H81 190 2.650 2.195 2.736 - 6CAP H82 191 2.503 2.099 2.696 - 6CAP H83 192 2.452 2.511 2.659 - 6CAP H84 193 2.618 2.458 2.730 - 6CAP H85 194 2.478 2.456 2.828 - 6CAP H86 195 2.279 2.370 2.644 - 6CAP H87 196 2.288 2.193 2.613 - 6CAP H88 197 2.294 2.255 2.775 - 4.31055 4.31055 4.31055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264200.0 - 197 - 1TET C1 1 1.951 2.398 1.717 - 1TET O1 2 2.035 2.389 1.803 - 1TET C2 3 1.806 2.385 1.756 - 1TET C3 4 1.706 2.346 1.668 - 1TET C4 5 1.571 2.329 1.709 - 1TET C5 6 1.532 2.351 1.848 - 1TET C6 7 1.384 2.348 1.882 - 1TET C7 8 1.327 2.326 2.015 - 1TET C8 9 1.189 2.343 2.034 - 1TET C9 10 1.100 2.375 1.933 - 1TET O2 11 0.971 2.396 1.960 - 1TET C10 12 0.880 2.348 1.859 - 1TET C11 13 1.156 2.386 1.806 - 1TET C12 14 1.291 2.379 1.785 - 1TET C13 15 1.410 2.281 2.134 - 1TET C14 16 1.391 2.346 2.258 - 1TET C15 17 1.469 2.314 2.371 - 1TET C16 18 1.567 2.220 2.368 - 1TET C17 19 1.585 2.145 2.248 - 1TET C18 20 1.505 2.175 2.130 - 1TET C19 21 1.711 2.061 2.244 - 1TET N1 22 1.779 2.072 2.117 - 1TET C20 23 1.668 1.916 2.286 - 1TET C21 24 1.637 2.400 1.935 - 1TET C22 25 1.772 2.416 1.890 - 1TET H1 26 1.737 2.322 1.566 - 1TET H2 27 1.498 2.283 1.644 - 1TET H3 28 1.145 2.314 2.130 - 1TET H4 29 0.875 2.422 1.780 - 1TET H5 30 0.782 2.332 1.905 - 1TET H6 31 0.910 2.252 1.818 - 1TET H7 32 1.087 2.398 1.723 - 1TET H8 33 1.333 2.388 1.685 - 1TET H9 34 1.319 2.427 2.262 - 1TET H10 35 1.457 2.373 2.461 - 1TET H11 36 1.627 2.212 2.458 - 1TET H12 37 1.529 2.126 2.036 - 1TET H13 38 1.777 2.089 2.326 - 1TET H14 39 1.728 2.110 2.038 - 1TET H15 40 1.746 1.843 2.264 - 1TET H16 41 1.587 1.891 2.216 - 1TET H17 42 1.634 1.906 2.390 - 1TET H18 43 1.610 2.421 2.037 - 1TET H19 44 1.842 2.458 1.961 - 2TET C23 45 1.906 2.016 2.104 - 2TET O3 46 1.967 1.974 2.203 - 2TET C24 47 1.985 2.012 1.981 - 2TET C25 48 1.929 2.067 1.866 - 2TET C26 49 1.988 2.055 1.739 - 2TET C27 50 2.108 1.981 1.730 - 2TET C28 51 2.161 1.967 1.593 - 2TET C29 52 2.296 1.994 1.567 - 2TET C30 53 2.345 1.961 1.439 - 2TET C31 54 2.269 1.921 1.328 - 2TET O4 55 2.334 1.896 1.207 - 2TET C32 56 2.257 1.860 1.091 - 2TET C33 57 2.132 1.903 1.359 - 2TET C34 58 2.083 1.923 1.486 - 2TET C35 59 2.395 2.043 1.665 - 2TET C36 60 2.525 1.985 1.678 - 2TET C37 61 2.618 2.038 1.767 - 2TET C38 62 2.584 2.150 1.840 - 2TET C39 63 2.462 2.212 1.818 - 2TET C40 64 2.372 2.158 1.732 - 2TET C41 65 2.447 2.338 1.899 - 2TET N2 66 2.325 2.315 1.981 - 2TET C42 67 2.411 2.455 1.806 - 2TET C43 68 2.166 1.922 1.844 - 2TET C44 69 2.105 1.946 1.968 - 2TET H20 70 1.829 2.111 1.871 - 2TET H21 71 1.942 2.115 1.662 - 2TET H22 72 2.449 1.979 1.413 - 2TET H23 73 2.209 1.764 1.111 - 2TET H24 74 2.317 1.841 1.001 - 2TET H25 75 2.181 1.934 1.067 - 2TET H26 76 2.061 1.871 1.282 - 2TET H27 77 1.981 1.894 1.514 - 2TET H28 78 2.547 1.893 1.624 - 2TET H29 79 2.719 1.998 1.779 - 2TET H30 80 2.658 2.192 1.908 - 2TET H31 81 2.278 2.210 1.716 - 2TET H32 82 2.533 2.369 1.960 - 2TET H33 83 2.234 2.334 1.941 - 2TET H34 84 2.328 2.429 1.738 - 2TET H35 85 2.502 2.476 1.750 - 2TET H36 86 2.389 2.545 1.865 - 2TET H37 87 2.261 1.870 1.832 - 2TET H38 88 2.152 1.897 2.053 - 3TET C45 89 2.326 2.324 2.119 - 3TET O5 90 2.434 2.320 2.177 - 3TET C46 91 2.200 2.351 2.194 - 3TET C47 92 2.074 2.339 2.132 - 3TET C48 93 1.956 2.371 2.198 - 3TET C49 94 1.957 2.425 2.326 - 3TET C50 95 1.828 2.478 2.387 - 3TET C51 96 1.800 2.461 2.526 - 3TET C52 97 1.691 2.521 2.589 - 3TET C53 98 1.610 2.605 2.513 - 3TET O6 99 1.501 2.661 2.581 - 3TET C54 100 1.401 2.736 2.507 - 3TET C55 101 1.639 2.629 2.374 - 3TET C56 102 1.746 2.564 2.310 - 3TET C57 103 1.877 2.373 2.623 - 3TET C58 104 1.926 2.425 2.745 - 3TET C59 105 2.009 2.354 2.828 - 3TET C60 106 2.033 2.215 2.794 - 3TET C61 107 1.986 2.162 2.677 - 3TET C62 108 1.911 2.243 2.585 - 3TET C63 109 2.021 2.017 2.636 - 3TET N3 110 2.125 2.009 2.535 - 3TET C64 111 1.900 1.930 2.591 - 3TET C65 112 2.078 2.429 2.392 - 3TET C66 113 2.196 2.394 2.325 - 3TET H39 114 2.059 2.296 2.033 - 3TET H40 115 1.865 2.362 2.139 - 3TET H41 116 1.673 2.506 2.696 - 3TET H42 117 1.334 2.782 2.581 - 3TET H43 118 1.333 2.673 2.449 - 3TET H44 119 1.450 2.813 2.447 - 3TET H45 120 1.576 2.695 2.316 - 3TET H46 121 1.781 2.585 2.210 - 3TET H47 122 1.904 2.529 2.765 - 3TET H48 123 2.052 2.400 2.917 - 3TET H49 124 2.095 2.155 2.860 - 3TET H50 125 1.889 2.206 2.486 - 3TET H51 126 2.058 1.970 2.727 - 3TET H52 127 2.087 1.995 2.442 - 3TET H53 128 1.923 1.823 2.590 - 3TET H54 129 1.867 1.954 2.490 - 3TET H55 130 1.823 1.946 2.667 - 3TET H56 131 2.088 2.456 2.496 - 3TET H57 132 2.285 2.398 2.387 - 4TET C67 133 2.253 1.965 2.558 - 4TET O7 134 2.282 1.929 2.671 - 4TET C68 135 2.333 1.929 2.442 - 4TET C69 136 2.300 1.977 2.315 - 4TET C70 137 2.378 1.927 2.207 - 4TET C71 138 2.495 1.852 2.219 - 4TET C72 139 2.571 1.793 2.104 - 4TET C73 140 2.709 1.823 2.085 - 4TET C74 141 2.764 1.767 1.970 - 4TET C75 142 2.697 1.689 1.873 - 4TET O8 143 2.764 1.648 1.768 - 4TET C76 144 2.700 1.570 1.661 - 4TET C77 145 2.563 1.660 1.904 - 4TET C78 146 2.502 1.713 2.017 - 4TET C79 147 2.792 1.898 2.172 - 4TET C80 148 2.919 1.851 2.214 - 4TET C81 149 2.997 1.930 2.304 - 4TET C82 150 2.955 2.065 2.335 - 4TET C83 151 2.832 2.108 2.294 - 4TET C84 152 2.751 2.024 2.212 - 4TET C85 153 2.800 2.254 2.315 - 4TET N4 154 2.670 2.271 2.378 - 4TET C86 155 2.794 2.324 2.178 - 4TET C87 156 2.526 1.813 2.350 - 4TET C88 157 2.449 1.850 2.455 - 4TET H58 158 2.216 2.043 2.298 - 4TET H59 159 2.353 1.974 2.111 - 4TET H60 160 2.870 1.784 1.962 - 4TET H61 161 2.657 1.474 1.691 - 4TET H62 162 2.771 1.563 1.578 - 4TET H63 163 2.616 1.630 1.624 - 4TET H64 164 2.515 1.587 1.841 - 4TET H65 165 2.399 1.687 2.038 - 4TET H66 166 2.945 1.750 2.182 - 4TET H67 167 3.093 1.898 2.341 - 4TET H68 168 3.020 2.129 2.394 - 4TET H69 169 2.659 2.065 2.172 - 4TET H70 170 2.876 2.297 2.380 - 4TET H71 171 2.582 2.252 2.330 - 4TET H72 172 2.879 2.304 2.112 - 4TET H73 173 2.779 2.432 2.182 - 4TET H74 174 2.710 2.283 2.122 - 4TET H75 175 2.612 1.754 2.383 - 4TET H76 176 2.472 1.806 2.552 - 5CAP C89 177 2.110 2.431 1.553 - 5CAP O9 178 1.975 2.408 1.586 - 5CAP H77 179 2.168 2.340 1.568 - 5CAP H78 180 2.149 2.513 1.614 - 5CAP H79 181 2.125 2.458 1.448 - 6CAP C90 182 2.549 2.135 2.749 - 6CAP C91 183 2.505 2.272 2.703 - 6CAP C92 184 2.568 2.392 2.768 - 6CAP C93 185 2.359 2.299 2.704 - 6CAP O10 186 2.541 2.277 2.564 - 6CAP C94 187 2.663 2.266 2.514 - 6CAP O11 188 2.766 2.253 2.582 - 6CAP H80 189 2.657 2.137 2.769 - 6CAP H81 190 2.521 2.060 2.675 - 6CAP H82 191 2.508 2.113 2.848 - 6CAP H83 192 2.529 2.404 2.869 - 6CAP H84 193 2.550 2.486 2.713 - 6CAP H85 194 2.673 2.378 2.793 - 6CAP H86 195 2.318 2.338 2.797 - 6CAP H87 196 2.336 2.376 2.629 - 6CAP H88 197 2.303 2.210 2.674 - 4.32549 4.32549 4.32549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 265200.0 - 197 - 1TET C1 1 1.938 2.427 1.790 - 1TET O1 2 2.014 2.454 1.883 - 1TET C2 3 1.797 2.409 1.822 - 1TET C3 4 1.707 2.346 1.732 - 1TET C4 5 1.574 2.325 1.752 - 1TET C5 6 1.516 2.383 1.866 - 1TET C6 7 1.373 2.364 1.897 - 1TET C7 8 1.317 2.341 2.025 - 1TET C8 9 1.180 2.332 2.035 - 1TET C9 10 1.090 2.353 1.930 - 1TET O2 11 0.955 2.335 1.959 - 1TET C10 12 0.874 2.289 1.855 - 1TET C11 13 1.147 2.390 1.806 - 1TET C12 14 1.281 2.388 1.792 - 1TET C13 15 1.400 2.315 2.146 - 1TET C14 16 1.376 2.377 2.265 - 1TET C15 17 1.456 2.352 2.373 - 1TET C16 18 1.565 2.262 2.358 - 1TET C17 19 1.585 2.187 2.240 - 1TET C18 20 1.502 2.215 2.133 - 1TET C19 21 1.696 2.079 2.241 - 1TET N1 22 1.759 2.063 2.111 - 1TET C20 23 1.631 1.946 2.278 - 1TET C21 24 1.601 2.442 1.959 - 1TET C22 25 1.736 2.462 1.938 - 1TET H1 26 1.746 2.309 1.638 - 1TET H2 27 1.514 2.280 1.674 - 1TET H3 28 1.139 2.298 2.129 - 1TET H4 29 0.786 2.234 1.892 - 1TET H5 30 0.929 2.227 1.785 - 1TET H6 31 0.838 2.368 1.788 - 1TET H7 32 1.085 2.423 1.723 - 1TET H8 33 1.315 2.419 1.692 - 1TET H9 34 1.295 2.449 2.279 - 1TET H10 35 1.430 2.405 2.465 - 1TET H11 36 1.631 2.242 2.442 - 1TET H12 37 1.516 2.166 2.037 - 1TET H13 38 1.760 2.116 2.322 - 1TET H14 39 1.699 2.060 2.028 - 1TET H15 40 1.702 1.863 2.268 - 1TET H16 41 1.545 1.921 2.215 - 1TET H17 42 1.595 1.946 2.381 - 1TET H18 43 1.552 2.485 2.045 - 1TET H19 44 1.794 2.504 2.019 - 2TET C23 45 1.892 2.023 2.093 - 2TET O3 46 1.960 2.009 2.193 - 2TET C24 47 1.953 2.016 1.957 - 2TET C25 48 1.904 2.085 1.847 - 2TET C26 49 1.958 2.064 1.717 - 2TET C27 50 2.080 1.994 1.699 - 2TET C28 51 2.140 1.991 1.566 - 2TET C29 52 2.279 1.992 1.539 - 2TET C30 53 2.323 1.964 1.405 - 2TET C31 54 2.237 1.926 1.302 - 2TET O4 55 2.287 1.905 1.179 - 2TET C32 56 2.272 1.767 1.137 - 2TET C33 57 2.098 1.931 1.326 - 2TET C34 58 2.055 1.957 1.456 - 2TET C35 59 2.376 2.032 1.640 - 2TET C36 60 2.490 1.956 1.645 - 2TET C37 61 2.591 1.980 1.734 - 2TET C38 62 2.577 2.087 1.826 - 2TET C39 63 2.470 2.172 1.826 - 2TET C40 64 2.366 2.138 1.731 - 2TET C41 65 2.463 2.294 1.912 - 2TET N2 66 2.339 2.303 1.992 - 2TET C42 67 2.470 2.427 1.842 - 2TET C43 68 2.130 1.928 1.815 - 2TET C44 69 2.069 1.941 1.944 - 2TET H20 70 1.814 2.144 1.858 - 2TET H21 71 1.910 2.117 1.636 - 2TET H22 72 2.429 1.966 1.383 - 2TET H23 73 2.360 1.723 1.088 - 2TET H24 74 2.185 1.748 1.074 - 2TET H25 75 2.262 1.694 1.219 - 2TET H26 76 2.030 1.914 1.244 - 2TET H27 77 1.950 1.938 1.475 - 2TET H28 78 2.502 1.872 1.577 - 2TET H29 79 2.686 1.926 1.739 - 2TET H30 80 2.658 2.108 1.896 - 2TET H31 81 2.283 2.207 1.738 - 2TET H32 82 2.549 2.290 1.979 - 2TET H33 83 2.245 2.324 1.959 - 2TET H34 84 2.534 2.413 1.754 - 2TET H35 85 2.507 2.508 1.906 - 2TET H36 86 2.373 2.463 1.804 - 2TET H37 87 2.217 1.862 1.807 - 2TET H38 88 2.115 1.889 2.028 - 3TET C45 89 2.343 2.298 2.130 - 3TET O5 90 2.449 2.284 2.190 - 3TET C46 91 2.220 2.332 2.209 - 3TET C47 92 2.095 2.308 2.152 - 3TET C48 93 1.975 2.355 2.216 - 3TET C49 94 1.982 2.429 2.334 - 3TET C50 95 1.860 2.484 2.399 - 3TET C51 96 1.822 2.450 2.532 - 3TET C52 97 1.722 2.526 2.589 - 3TET C53 98 1.643 2.612 2.516 - 3TET O6 99 1.547 2.677 2.589 - 3TET C54 100 1.434 2.742 2.516 - 3TET C55 101 1.672 2.638 2.383 - 3TET C56 102 1.787 2.579 2.326 - 3TET C57 103 1.895 2.356 2.624 - 3TET C58 104 1.927 2.392 2.760 - 3TET C59 105 1.992 2.300 2.838 - 3TET C60 106 2.020 2.172 2.794 - 3TET C61 107 1.985 2.131 2.662 - 3TET C62 108 1.924 2.227 2.575 - 3TET C63 109 2.020 1.993 2.612 - 3TET N3 110 2.117 1.999 2.506 - 3TET C64 111 1.896 1.919 2.562 - 3TET C65 112 2.102 2.452 2.389 - 3TET C66 113 2.226 2.397 2.332 - 3TET H39 114 2.087 2.254 2.058 - 3TET H40 115 1.880 2.343 2.166 - 3TET H41 116 1.696 2.518 2.694 - 3TET H42 117 1.417 2.687 2.423 - 3TET H43 118 1.460 2.847 2.495 - 3TET H44 119 1.344 2.739 2.577 - 3TET H45 120 1.615 2.710 2.326 - 3TET H46 121 1.823 2.609 2.229 - 3TET H47 122 1.910 2.491 2.803 - 3TET H48 123 2.027 2.320 2.940 - 3TET H49 124 2.066 2.099 2.861 - 3TET H50 125 1.900 2.191 2.475 - 3TET H51 126 2.061 1.932 2.693 - 3TET H52 127 2.080 2.023 2.415 - 3TET H53 128 1.930 1.815 2.552 - 3TET H54 129 1.860 1.961 2.468 - 3TET H55 130 1.825 1.917 2.645 - 3TET H56 131 2.110 2.519 2.475 - 3TET H57 132 2.323 2.417 2.376 - 4TET C67 133 2.255 1.959 2.516 - 4TET O7 134 2.294 1.932 2.631 - 4TET C68 135 2.338 1.929 2.398 - 4TET C69 136 2.302 1.969 2.269 - 4TET C70 137 2.382 1.927 2.165 - 4TET C71 138 2.489 1.841 2.183 - 4TET C72 139 2.567 1.786 2.068 - 4TET C73 140 2.710 1.802 2.059 - 4TET C74 141 2.773 1.740 1.949 - 4TET C75 142 2.705 1.664 1.854 - 4TET O8 143 2.766 1.598 1.754 - 4TET C76 144 2.900 1.632 1.712 - 4TET C77 145 2.566 1.654 1.866 - 4TET C78 146 2.497 1.712 1.976 - 4TET C79 147 2.790 1.880 2.157 - 4TET C80 148 2.905 1.831 2.213 - 4TET C81 149 2.979 1.903 2.307 - 4TET C82 150 2.949 2.037 2.335 - 4TET C83 151 2.830 2.093 2.279 - 4TET C84 152 2.750 2.008 2.195 - 4TET C85 153 2.794 2.235 2.314 - 4TET N4 154 2.662 2.243 2.384 - 4TET C86 155 2.786 2.323 2.187 - 4TET C87 156 2.526 1.802 2.306 - 4TET C88 157 2.452 1.853 2.418 - 4TET H58 158 2.213 2.029 2.252 - 4TET H59 159 2.357 1.961 2.065 - 4TET H60 160 2.882 1.744 1.942 - 4TET H61 161 2.908 1.593 1.611 - 4TET H62 162 2.971 1.584 1.780 - 4TET H63 163 2.916 1.740 1.704 - 4TET H64 164 2.511 1.599 1.790 - 4TET H65 165 2.389 1.707 1.985 - 4TET H66 166 2.936 1.730 2.190 - 4TET H67 167 3.068 1.867 2.359 - 4TET H68 168 3.016 2.099 2.394 - 4TET H69 169 2.657 2.052 2.158 - 4TET H70 170 2.868 2.285 2.376 - 4TET H71 171 2.580 2.254 2.327 - 4TET H72 172 2.801 2.428 2.214 - 4TET H73 173 2.690 2.307 2.137 - 4TET H74 174 2.856 2.295 2.109 - 4TET H75 175 2.610 1.735 2.322 - 4TET H76 176 2.482 1.817 2.516 - 5CAP C89 177 2.094 2.453 1.612 - 5CAP O9 178 1.963 2.420 1.655 - 5CAP H77 179 2.175 2.464 1.686 - 5CAP H78 180 2.084 2.544 1.552 - 5CAP H79 181 2.128 2.373 1.544 - 6CAP C90 182 2.506 2.198 2.761 - 6CAP C91 183 2.485 2.330 2.692 - 6CAP C92 184 2.556 2.447 2.775 - 6CAP C93 185 2.329 2.357 2.685 - 6CAP O10 186 2.526 2.324 2.555 - 6CAP C94 187 2.646 2.278 2.517 - 6CAP O11 188 2.744 2.261 2.591 - 6CAP H80 189 2.455 2.118 2.705 - 6CAP H81 190 2.455 2.196 2.858 - 6CAP H82 191 2.609 2.164 2.778 - 6CAP H83 192 2.512 2.445 2.876 - 6CAP H84 193 2.538 2.546 2.731 - 6CAP H85 194 2.665 2.435 2.774 - 6CAP H86 195 2.280 2.276 2.629 - 6CAP H87 196 2.292 2.362 2.787 - 6CAP H88 197 2.306 2.448 2.629 - 4.32148 4.32148 4.32148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 265600.0 - 197 - 1TET C1 1 1.950 2.360 1.719 - 1TET O1 2 2.032 2.390 1.805 - 1TET C2 3 1.811 2.355 1.766 - 1TET C3 4 1.708 2.298 1.692 - 1TET C4 5 1.580 2.290 1.744 - 1TET C5 6 1.542 2.348 1.868 - 1TET C6 7 1.398 2.371 1.902 - 1TET C7 8 1.342 2.345 2.034 - 1TET C8 9 1.202 2.360 2.045 - 1TET C9 10 1.119 2.395 1.938 - 1TET O2 11 0.987 2.429 1.977 - 1TET C10 12 0.894 2.477 1.876 - 1TET C11 13 1.174 2.410 1.815 - 1TET C12 14 1.315 2.405 1.799 - 1TET C13 15 1.424 2.302 2.153 - 1TET C14 16 1.396 2.358 2.285 - 1TET C15 17 1.476 2.313 2.384 - 1TET C16 18 1.571 2.209 2.374 - 1TET C17 19 1.588 2.149 2.252 - 1TET C18 20 1.510 2.193 2.140 - 1TET C19 21 1.687 2.035 2.238 - 1TET N1 22 1.775 2.037 2.119 - 1TET C20 23 1.610 1.904 2.236 - 1TET C21 24 1.643 2.409 1.941 - 1TET C22 25 1.776 2.412 1.890 - 1TET H1 26 1.731 2.259 1.593 - 1TET H2 27 1.502 2.242 1.687 - 1TET H3 28 1.158 2.340 2.142 - 1TET H4 29 0.791 2.465 1.914 - 1TET H5 30 0.904 2.418 1.785 - 1TET H6 31 0.916 2.580 1.845 - 1TET H7 32 1.118 2.448 1.731 - 1TET H8 33 1.359 2.427 1.702 - 1TET H9 34 1.334 2.446 2.307 - 1TET H10 35 1.472 2.356 2.483 - 1TET H11 36 1.646 2.184 2.448 - 1TET H12 37 1.518 2.145 2.043 - 1TET H13 38 1.759 2.037 2.321 - 1TET H14 39 1.732 2.075 2.034 - 1TET H15 40 1.544 1.892 2.324 - 1TET H16 41 1.684 1.824 2.242 - 1TET H17 42 1.552 1.895 2.143 - 1TET H18 43 1.621 2.465 2.030 - 1TET H19 44 1.854 2.453 1.952 - 2TET C23 45 1.903 1.989 2.105 - 2TET O3 46 1.953 1.946 2.206 - 2TET C24 47 1.964 1.984 1.970 - 2TET C25 48 1.899 2.034 1.861 - 2TET C26 49 1.961 2.035 1.732 - 2TET C27 50 2.077 1.965 1.708 - 2TET C28 51 2.132 1.961 1.575 - 2TET C29 52 2.267 1.977 1.543 - 2TET C30 53 2.314 1.971 1.408 - 2TET C31 54 2.230 1.928 1.301 - 2TET O4 55 2.270 1.908 1.166 - 2TET C32 56 2.407 1.942 1.135 - 2TET C33 57 2.096 1.898 1.337 - 2TET C34 58 2.050 1.926 1.468 - 2TET C35 59 2.373 2.015 1.639 - 2TET C36 60 2.498 1.948 1.643 - 2TET C37 61 2.597 1.981 1.736 - 2TET C38 62 2.578 2.089 1.819 - 2TET C39 63 2.455 2.160 1.825 - 2TET C40 64 2.354 2.120 1.731 - 2TET C41 65 2.441 2.279 1.912 - 2TET N2 66 2.318 2.270 1.992 - 2TET C42 67 2.445 2.413 1.848 - 2TET C43 68 2.143 1.908 1.819 - 2TET C44 69 2.090 1.919 1.948 - 2TET H20 70 1.805 2.086 1.871 - 2TET H21 71 1.913 2.092 1.654 - 2TET H22 72 2.413 2.005 1.384 - 2TET H23 73 2.411 1.950 1.026 - 2TET H24 74 2.470 1.855 1.156 - 2TET H25 75 2.449 2.034 1.176 - 2TET H26 76 2.026 1.857 1.265 - 2TET H27 77 1.946 1.904 1.490 - 2TET H28 78 2.524 1.868 1.575 - 2TET H29 79 2.696 1.939 1.721 - 2TET H30 80 2.659 2.130 1.879 - 2TET H31 81 2.265 2.184 1.732 - 2TET H32 82 2.532 2.277 1.973 - 2TET H33 83 2.230 2.292 1.946 - 2TET H34 84 2.431 2.494 1.919 - 2TET H35 85 2.367 2.415 1.773 - 2TET H36 86 2.540 2.428 1.797 - 2TET H37 87 2.239 1.858 1.808 - 2TET H38 88 2.154 1.881 2.028 - 3TET C45 89 2.316 2.286 2.128 - 3TET O5 90 2.420 2.298 2.192 - 3TET C46 91 2.186 2.312 2.199 - 3TET C47 92 2.063 2.317 2.142 - 3TET C48 93 1.950 2.361 2.205 - 3TET C49 94 1.958 2.400 2.337 - 3TET C50 95 1.835 2.451 2.409 - 3TET C51 96 1.799 2.427 2.545 - 3TET C52 97 1.690 2.493 2.599 - 3TET C53 98 1.621 2.587 2.524 - 3TET O6 99 1.528 2.659 2.595 - 3TET C54 100 1.458 2.762 2.534 - 3TET C55 101 1.661 2.616 2.390 - 3TET C56 102 1.761 2.544 2.335 - 3TET C57 103 1.865 2.326 2.634 - 3TET C58 104 1.915 2.369 2.760 - 3TET C59 105 1.976 2.283 2.851 - 3TET C60 106 2.000 2.147 2.814 - 3TET C61 107 1.959 2.102 2.685 - 3TET C62 108 1.893 2.191 2.598 - 3TET C63 109 1.986 1.955 2.644 - 3TET N3 110 2.095 1.954 2.539 - 3TET C64 111 1.869 1.884 2.588 - 3TET C65 112 2.078 2.388 2.404 - 3TET C66 113 2.190 2.343 2.339 - 3TET H39 114 2.057 2.293 2.036 - 3TET H40 115 1.853 2.361 2.156 - 3TET H41 116 1.662 2.477 2.702 - 3TET H42 117 1.400 2.717 2.453 - 3TET H43 118 1.527 2.842 2.506 - 3TET H44 119 1.384 2.800 2.606 - 3TET H45 120 1.615 2.698 2.336 - 3TET H46 121 1.791 2.573 2.234 - 3TET H47 122 1.896 2.472 2.789 - 3TET H48 123 2.009 2.319 2.949 - 3TET H49 124 2.048 2.081 2.885 - 3TET H50 125 1.879 2.159 2.495 - 3TET H51 126 2.024 1.900 2.730 - 3TET H52 127 2.070 1.975 2.442 - 3TET H53 128 1.888 1.781 2.558 - 3TET H54 129 1.826 1.943 2.507 - 3TET H55 130 1.799 1.881 2.673 - 3TET H56 131 2.095 2.414 2.508 - 3TET H57 132 2.282 2.330 2.396 - 4TET C67 133 2.232 1.936 2.557 - 4TET O7 134 2.275 1.913 2.669 - 4TET C68 135 2.328 1.932 2.443 - 4TET C69 136 2.290 1.971 2.311 - 4TET C70 137 2.370 1.948 2.201 - 4TET C71 138 2.495 1.889 2.216 - 4TET C72 139 2.569 1.844 2.097 - 4TET C73 140 2.710 1.854 2.087 - 4TET C74 141 2.778 1.774 1.988 - 4TET C75 142 2.708 1.687 1.905 - 4TET O8 143 2.781 1.613 1.817 - 4TET C76 144 2.718 1.499 1.755 - 4TET C77 145 2.562 1.688 1.906 - 4TET C78 146 2.492 1.764 2.006 - 4TET C79 147 2.794 1.948 2.163 - 4TET C80 148 2.922 1.904 2.199 - 4TET C81 149 3.010 1.999 2.254 - 4TET C82 150 2.962 2.128 2.277 - 4TET C83 151 2.831 2.173 2.238 - 4TET C84 152 2.752 2.083 2.177 - 4TET C85 153 2.792 2.317 2.261 - 4TET N4 154 2.673 2.316 2.351 - 4TET C86 155 2.767 2.396 2.130 - 4TET C87 156 2.540 1.865 2.345 - 4TET C88 157 2.459 1.882 2.458 - 4TET H58 158 2.191 2.011 2.296 - 4TET H59 159 2.339 1.988 2.104 - 4TET H60 160 2.886 1.776 1.980 - 4TET H61 161 2.792 1.443 1.697 - 4TET H62 162 2.634 1.521 1.689 - 4TET H63 163 2.673 1.434 1.832 - 4TET H64 164 2.517 1.630 1.826 - 4TET H65 165 2.385 1.753 2.019 - 4TET H66 166 2.955 1.801 2.195 - 4TET H67 167 3.116 1.973 2.266 - 4TET H68 168 3.016 2.204 2.331 - 4TET H69 169 2.650 2.110 2.148 - 4TET H70 170 2.873 2.365 2.318 - 4TET H71 171 2.584 2.301 2.301 - 4TET H72 172 2.711 2.487 2.156 - 4TET H73 173 2.714 2.328 2.063 - 4TET H74 174 2.864 2.422 2.087 - 4TET H75 175 2.639 1.824 2.361 - 4TET H76 176 2.494 1.843 2.553 - 5CAP C89 177 2.108 2.372 1.541 - 5CAP O9 178 1.976 2.334 1.587 - 5CAP H77 179 2.157 2.283 1.499 - 5CAP H78 180 2.169 2.414 1.622 - 5CAP H79 181 2.100 2.454 1.469 - 6CAP C90 182 2.562 2.191 2.737 - 6CAP C91 183 2.508 2.317 2.674 - 6CAP C92 184 2.549 2.444 2.742 - 6CAP C93 185 2.354 2.310 2.677 - 6CAP O10 186 2.539 2.331 2.534 - 6CAP C94 187 2.663 2.332 2.488 - 6CAP O11 188 2.761 2.361 2.554 - 6CAP H80 189 2.527 2.098 2.691 - 6CAP H81 190 2.544 2.189 2.846 - 6CAP H82 191 2.670 2.191 2.728 - 6CAP H83 192 2.656 2.438 2.764 - 6CAP H84 193 2.499 2.458 2.839 - 6CAP H85 194 2.527 2.532 2.681 - 6CAP H86 195 2.323 2.219 2.625 - 6CAP H87 196 2.317 2.308 2.780 - 6CAP H88 197 2.303 2.397 2.636 - 4.32598 4.32598 4.32598 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 265800.0 - 197 - 1TET C1 1 1.984 2.507 1.784 - 1TET O1 2 2.071 2.445 1.725 - 1TET C2 3 1.847 2.454 1.795 - 1TET C3 4 1.790 2.374 1.698 - 1TET C4 5 1.653 2.332 1.715 - 1TET C5 6 1.572 2.373 1.822 - 1TET C6 7 1.430 2.335 1.834 - 1TET C7 8 1.359 2.319 1.958 - 1TET C8 9 1.221 2.318 1.959 - 1TET C9 10 1.139 2.327 1.848 - 1TET O2 11 1.001 2.320 1.865 - 1TET C10 12 0.921 2.315 1.747 - 1TET C11 13 1.206 2.338 1.725 - 1TET C12 14 1.348 2.342 1.720 - 1TET C13 15 1.429 2.304 2.094 - 1TET C14 16 1.391 2.384 2.204 - 1TET C15 17 1.447 2.362 2.327 - 1TET C16 18 1.547 2.272 2.344 - 1TET C17 19 1.583 2.184 2.238 - 1TET C18 20 1.523 2.203 2.111 - 1TET C19 21 1.687 2.073 2.264 - 1TET N1 22 1.776 2.068 2.146 - 1TET C20 23 1.607 1.935 2.275 - 1TET C21 24 1.633 2.455 1.918 - 1TET C22 25 1.766 2.494 1.903 - 1TET H1 26 1.853 2.345 1.615 - 1TET H2 27 1.617 2.271 1.633 - 1TET H3 28 1.171 2.293 2.053 - 1TET H4 29 0.816 2.315 1.782 - 1TET H5 30 0.939 2.236 1.673 - 1TET H6 31 0.932 2.408 1.689 - 1TET H7 32 1.150 2.354 1.633 - 1TET H8 33 1.399 2.358 1.625 - 1TET H9 34 1.321 2.466 2.199 - 1TET H10 35 1.415 2.421 2.412 - 1TET H11 36 1.595 2.267 2.441 - 1TET H12 37 1.540 2.131 2.031 - 1TET H13 38 1.741 2.098 2.356 - 1TET H14 39 1.730 2.081 2.056 - 1TET H15 40 1.552 1.916 2.182 - 1TET H16 41 1.527 1.950 2.346 - 1TET H17 42 1.673 1.854 2.307 - 1TET H18 43 1.568 2.498 1.994 - 1TET H19 44 1.806 2.566 1.975 - 2TET C23 45 1.906 2.027 2.147 - 2TET O3 46 1.954 1.990 2.247 - 2TET C24 47 1.976 2.008 2.013 - 2TET C25 48 1.944 2.086 1.905 - 2TET C26 49 1.998 2.060 1.778 - 2TET C27 50 2.096 1.963 1.760 - 2TET C28 51 2.133 1.935 1.621 - 2TET C29 52 2.264 1.957 1.570 - 2TET C30 53 2.293 1.905 1.441 - 2TET C31 54 2.193 1.857 1.355 - 2TET O4 55 2.229 1.809 1.233 - 2TET C32 56 2.131 1.826 1.129 - 2TET C33 57 2.062 1.841 1.413 - 2TET C34 58 2.037 1.875 1.545 - 2TET C35 59 2.380 2.010 1.646 - 2TET C36 60 2.504 1.942 1.651 - 2TET C37 61 2.609 1.998 1.730 - 2TET C38 62 2.589 2.112 1.806 - 2TET C39 63 2.464 2.184 1.798 - 2TET C40 64 2.364 2.128 1.717 - 2TET C41 65 2.445 2.309 1.885 - 2TET N2 66 2.326 2.308 1.970 - 2TET C42 67 2.440 2.432 1.794 - 2TET C43 68 2.141 1.892 1.869 - 2TET C44 69 2.087 1.914 1.994 - 2TET H20 70 1.874 2.169 1.912 - 2TET H21 71 1.962 2.115 1.691 - 2TET H22 72 2.391 1.896 1.395 - 2TET H23 73 2.088 1.926 1.130 - 2TET H24 74 2.045 1.758 1.136 - 2TET H25 75 2.182 1.796 1.036 - 2TET H26 76 1.987 1.794 1.350 - 2TET H27 77 1.937 1.866 1.586 - 2TET H28 78 2.521 1.845 1.603 - 2TET H29 79 2.708 1.953 1.739 - 2TET H30 80 2.674 2.158 1.856 - 2TET H31 81 2.270 2.183 1.710 - 2TET H32 82 2.536 2.319 1.944 - 2TET H33 83 2.238 2.269 1.935 - 2TET H34 84 2.429 2.526 1.848 - 2TET H35 85 2.351 2.433 1.730 - 2TET H36 86 2.533 2.430 1.736 - 2TET H37 87 2.216 1.816 1.852 - 2TET H38 88 2.125 1.855 2.076 - 3TET C45 89 2.329 2.328 2.104 - 3TET O5 90 2.441 2.339 2.157 - 3TET C46 91 2.203 2.374 2.172 - 3TET C47 92 2.077 2.363 2.107 - 3TET C48 93 1.953 2.382 2.176 - 3TET C49 94 1.957 2.414 2.316 - 3TET C50 95 1.838 2.457 2.392 - 3TET C51 96 1.809 2.426 2.527 - 3TET C52 97 1.696 2.492 2.582 - 3TET C53 98 1.624 2.591 2.518 - 3TET O6 99 1.524 2.664 2.576 - 3TET C54 100 1.477 2.628 2.709 - 3TET C55 101 1.656 2.617 2.389 - 3TET C56 102 1.757 2.553 2.326 - 3TET C57 103 1.884 2.336 2.611 - 3TET C58 104 1.924 2.377 2.739 - 3TET C59 105 1.999 2.297 2.826 - 3TET C60 106 2.027 2.167 2.782 - 3TET C61 107 1.993 2.126 2.652 - 3TET C62 108 1.929 2.212 2.566 - 3TET C63 109 2.025 1.985 2.609 - 3TET N3 110 2.112 1.987 2.498 - 3TET C64 111 1.896 1.911 2.566 - 3TET C65 112 2.080 2.418 2.378 - 3TET C66 113 2.199 2.397 2.308 - 3TET H39 114 2.077 2.337 2.002 - 3TET H40 115 1.861 2.370 2.119 - 3TET H41 116 1.666 2.464 2.682 - 3TET H42 117 1.563 2.615 2.775 - 3TET H43 118 1.420 2.535 2.711 - 3TET H44 119 1.405 2.703 2.742 - 3TET H45 120 1.597 2.694 2.340 - 3TET H46 121 1.776 2.571 2.220 - 3TET H47 122 1.900 2.474 2.781 - 3TET H48 123 2.028 2.327 2.925 - 3TET H49 124 2.089 2.106 2.847 - 3TET H50 125 1.918 2.186 2.462 - 3TET H51 126 2.057 1.924 2.694 - 3TET H52 127 2.074 1.994 2.404 - 3TET H53 128 1.855 1.960 2.478 - 3TET H54 129 1.815 1.909 2.640 - 3TET H55 130 1.914 1.805 2.547 - 3TET H56 131 2.089 2.439 2.484 - 3TET H57 132 2.290 2.398 2.368 - 4TET C67 133 2.247 1.964 2.518 - 4TET O7 134 2.290 1.960 2.634 - 4TET C68 135 2.340 1.933 2.408 - 4TET C69 136 2.305 1.976 2.276 - 4TET C70 137 2.382 1.940 2.165 - 4TET C71 138 2.496 1.858 2.188 - 4TET C72 139 2.585 1.811 2.079 - 4TET C73 140 2.723 1.810 2.075 - 4TET C74 141 2.792 1.733 1.977 - 4TET C75 142 2.723 1.657 1.880 - 4TET O8 143 2.802 1.595 1.784 - 4TET C76 144 2.738 1.560 1.661 - 4TET C77 145 2.582 1.664 1.877 - 4TET C78 146 2.522 1.739 1.978 - 4TET C79 147 2.805 1.892 2.170 - 4TET C80 148 2.924 1.843 2.227 - 4TET C81 149 2.993 1.929 2.317 - 4TET C82 150 2.949 2.063 2.338 - 4TET C83 151 2.834 2.112 2.283 - 4TET C84 152 2.763 2.023 2.197 - 4TET C85 153 2.774 2.251 2.299 - 4TET N4 154 2.645 2.245 2.354 - 4TET C86 155 2.772 2.333 2.167 - 4TET C87 156 2.532 1.821 2.319 - 4TET C88 157 2.452 1.856 2.427 - 4TET H58 158 2.219 2.041 2.266 - 4TET H59 159 2.365 1.977 2.065 - 4TET H60 160 2.900 1.727 1.977 - 4TET H61 161 2.808 1.520 1.587 - 4TET H62 162 2.679 1.641 1.616 - 4TET H63 163 2.672 1.477 1.686 - 4TET H64 164 2.523 1.619 1.797 - 4TET H65 165 2.413 1.736 1.982 - 4TET H66 166 2.958 1.741 2.216 - 4TET H67 167 3.084 1.896 2.367 - 4TET H68 168 3.021 2.122 2.395 - 4TET H69 169 2.675 2.062 2.148 - 4TET H70 170 2.849 2.297 2.365 - 4TET H71 171 2.571 2.290 2.301 - 4TET H72 172 2.684 2.302 2.110 - 4TET H73 173 2.858 2.311 2.105 - 4TET H74 174 2.760 2.440 2.187 - 4TET H75 175 2.619 1.766 2.351 - 4TET H76 176 2.488 1.830 2.526 - 5CAP C89 177 2.136 2.676 1.858 - 5CAP O9 178 2.008 2.621 1.854 - 5CAP H77 179 2.144 2.764 1.922 - 5CAP H78 180 2.163 2.700 1.755 - 5CAP H79 181 2.208 2.607 1.904 - 6CAP C90 182 2.562 2.434 2.712 - 6CAP C91 183 2.482 2.312 2.672 - 6CAP C92 184 2.339 2.360 2.667 - 6CAP C93 185 2.502 2.201 2.771 - 6CAP O10 186 2.507 2.274 2.533 - 6CAP C94 187 2.634 2.238 2.489 - 6CAP O11 188 2.729 2.202 2.560 - 6CAP H80 189 2.540 2.515 2.642 - 6CAP H81 190 2.670 2.419 2.713 - 6CAP H82 191 2.529 2.464 2.812 - 6CAP H83 192 2.321 2.435 2.588 - 6CAP H84 193 2.311 2.420 2.754 - 6CAP H85 194 2.269 2.277 2.656 - 6CAP H86 195 2.610 2.204 2.791 - 6CAP H87 196 2.455 2.219 2.867 - 6CAP H88 197 2.474 2.102 2.738 - 4.32903 4.32903 4.32903 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 267200.0 - 197 - 1TET C1 1 1.982 2.395 1.707 - 1TET O1 2 2.068 2.399 1.798 - 1TET C2 3 1.844 2.369 1.742 - 1TET C3 4 1.755 2.310 1.658 - 1TET C4 5 1.621 2.296 1.693 - 1TET C5 6 1.569 2.354 1.815 - 1TET C6 7 1.429 2.338 1.838 - 1TET C7 8 1.370 2.305 1.968 - 1TET C8 9 1.231 2.298 1.981 - 1TET C9 10 1.142 2.327 1.879 - 1TET O2 11 1.007 2.315 1.889 - 1TET C10 12 0.943 2.321 2.014 - 1TET C11 13 1.197 2.361 1.756 - 1TET C12 14 1.337 2.370 1.735 - 1TET C13 15 1.446 2.284 2.092 - 1TET C14 16 1.407 2.361 2.201 - 1TET C15 17 1.466 2.339 2.327 - 1TET C16 18 1.563 2.240 2.339 - 1TET C17 19 1.603 2.159 2.229 - 1TET C18 20 1.541 2.183 2.104 - 1TET C19 21 1.711 2.054 2.249 - 1TET N1 22 1.795 2.062 2.134 - 1TET C20 23 1.650 1.918 2.276 - 1TET C21 24 1.661 2.419 1.900 - 1TET C22 25 1.798 2.425 1.867 - 1TET H1 26 1.781 2.274 1.559 - 1TET H2 27 1.553 2.248 1.623 - 1TET H3 28 1.191 2.277 2.080 - 1TET H4 29 0.972 2.411 2.069 - 1TET H5 30 0.970 2.231 2.071 - 1TET H6 31 0.834 2.329 2.007 - 1TET H7 32 1.132 2.382 1.672 - 1TET H8 33 1.376 2.421 1.647 - 1TET H9 34 1.324 2.429 2.183 - 1TET H10 35 1.448 2.404 2.412 - 1TET H11 36 1.606 2.228 2.439 - 1TET H12 37 1.561 2.119 2.020 - 1TET H13 38 1.777 2.085 2.330 - 1TET H14 39 1.747 2.091 2.048 - 1TET H15 40 1.726 1.853 2.318 - 1TET H16 41 1.601 1.876 2.188 - 1TET H17 42 1.571 1.927 2.352 - 1TET H18 43 1.623 2.460 1.994 - 1TET H19 44 1.867 2.472 1.937 - 2TET C23 45 1.920 2.011 2.127 - 2TET O3 46 1.972 1.965 2.232 - 2TET C24 47 1.982 2.003 1.994 - 2TET C25 48 1.936 2.077 1.883 - 2TET C26 49 1.990 2.057 1.754 - 2TET C27 50 2.101 1.969 1.733 - 2TET C28 51 2.164 1.951 1.601 - 2TET C29 52 2.295 1.991 1.569 - 2TET C30 53 2.341 1.972 1.439 - 2TET C31 54 2.259 1.919 1.333 - 2TET O4 55 2.322 1.916 1.208 - 2TET C32 56 2.266 1.820 1.120 - 2TET C33 57 2.128 1.879 1.371 - 2TET C34 58 2.080 1.894 1.500 - 2TET C35 59 2.395 2.038 1.668 - 2TET C36 60 2.522 1.979 1.670 - 2TET C37 61 2.617 2.027 1.761 - 2TET C38 62 2.585 2.130 1.852 - 2TET C39 63 2.455 2.186 1.849 - 2TET C40 64 2.359 2.140 1.756 - 2TET C41 65 2.431 2.307 1.932 - 2TET N2 66 2.306 2.298 2.012 - 2TET C42 67 2.418 2.422 1.836 - 2TET C43 68 2.151 1.905 1.849 - 2TET C44 69 2.100 1.926 1.978 - 2TET H20 70 1.857 2.148 1.901 - 2TET H21 71 1.954 2.117 1.672 - 2TET H22 72 2.443 2.000 1.410 - 2TET H23 73 2.158 1.824 1.105 - 2TET H24 74 2.296 1.724 1.161 - 2TET H25 75 2.304 1.840 1.018 - 2TET H26 76 2.055 1.840 1.301 - 2TET H27 77 1.977 1.869 1.521 - 2TET H28 78 2.563 1.903 1.604 - 2TET H29 79 2.718 1.989 1.773 - 2TET H30 80 2.655 2.165 1.927 - 2TET H31 81 2.259 2.180 1.745 - 2TET H32 82 2.521 2.321 1.993 - 2TET H33 83 2.217 2.323 1.970 - 2TET H34 84 2.398 2.518 1.884 - 2TET H35 85 2.336 2.407 1.764 - 2TET H36 86 2.509 2.435 1.776 - 2TET H37 87 2.235 1.838 1.833 - 2TET H38 88 2.127 1.870 2.067 - 3TET C45 89 2.309 2.311 2.153 - 3TET O5 90 2.415 2.293 2.214 - 3TET C46 91 2.188 2.354 2.231 - 3TET C47 92 2.062 2.343 2.166 - 3TET C48 93 1.942 2.376 2.230 - 3TET C49 94 1.945 2.427 2.360 - 3TET C50 95 1.822 2.473 2.421 - 3TET C51 96 1.789 2.456 2.560 - 3TET C52 97 1.671 2.521 2.610 - 3TET C53 98 1.595 2.612 2.539 - 3TET O6 99 1.488 2.675 2.597 - 3TET C54 100 1.413 2.762 2.520 - 3TET C55 101 1.626 2.620 2.407 - 3TET C56 102 1.732 2.553 2.345 - 3TET C57 103 1.880 2.368 2.650 - 3TET C58 104 1.911 2.408 2.776 - 3TET C59 105 1.988 2.322 2.852 - 3TET C60 106 2.035 2.196 2.804 - 3TET C61 107 1.988 2.151 2.679 - 3TET C62 108 1.913 2.240 2.605 - 3TET C63 109 2.013 2.010 2.633 - 3TET N3 110 2.104 2.014 2.517 - 3TET C64 111 1.883 1.935 2.600 - 3TET C65 112 2.071 2.444 2.422 - 3TET C66 113 2.194 2.415 2.360 - 3TET H39 114 2.052 2.307 2.064 - 3TET H40 115 1.844 2.355 2.189 - 3TET H41 116 1.639 2.502 2.712 - 3TET H42 117 1.360 2.703 2.446 - 3TET H43 118 1.473 2.841 2.471 - 3TET H44 119 1.336 2.818 2.574 - 3TET H45 120 1.562 2.681 2.344 - 3TET H46 121 1.752 2.569 2.239 - 3TET H47 122 1.883 2.506 2.814 - 3TET H48 123 2.027 2.355 2.948 - 3TET H49 124 2.095 2.127 2.863 - 3TET H50 125 1.889 2.206 2.505 - 3TET H51 126 2.058 1.949 2.711 - 3TET H52 127 2.067 2.048 2.429 - 3TET H53 128 1.821 1.975 2.519 - 3TET H54 129 1.820 1.935 2.690 - 3TET H55 130 1.905 1.833 2.566 - 3TET H56 131 2.082 2.481 2.523 - 3TET H57 132 2.291 2.420 2.408 - 4TET C67 133 2.233 1.965 2.519 - 4TET O7 134 2.278 1.917 2.625 - 4TET C68 135 2.319 1.939 2.402 - 4TET C69 136 2.303 2.003 2.275 - 4TET C70 137 2.387 1.969 2.166 - 4TET C71 138 2.481 1.870 2.175 - 4TET C72 139 2.557 1.825 2.057 - 4TET C73 140 2.697 1.831 2.041 - 4TET C74 141 2.756 1.765 1.933 - 4TET C75 142 2.688 1.691 1.840 - 4TET O8 143 2.763 1.626 1.741 - 4TET C76 144 2.694 1.573 1.631 - 4TET C77 145 2.545 1.680 1.861 - 4TET C78 146 2.485 1.747 1.966 - 4TET C79 147 2.779 1.908 2.137 - 4TET C80 148 2.900 1.859 2.183 - 4TET C81 149 2.976 1.932 2.276 - 4TET C82 150 2.936 2.051 2.327 - 4TET C83 151 2.818 2.110 2.274 - 4TET C84 152 2.738 2.041 2.176 - 4TET C85 153 2.791 2.255 2.315 - 4TET N4 154 2.658 2.268 2.381 - 4TET C86 155 2.789 2.347 2.194 - 4TET C87 156 2.494 1.802 2.292 - 4TET C88 157 2.422 1.834 2.405 - 4TET H58 158 2.225 2.078 2.279 - 4TET H59 159 2.366 2.014 2.069 - 4TET H60 160 2.863 1.770 1.919 - 4TET H61 161 2.767 1.529 1.562 - 4TET H62 162 2.629 1.644 1.578 - 4TET H63 163 2.633 1.491 1.670 - 4TET H64 164 2.479 1.621 1.799 - 4TET H65 165 2.378 1.733 1.980 - 4TET H66 166 2.933 1.757 2.168 - 4TET H67 167 3.063 1.887 2.322 - 4TET H68 168 3.003 2.103 2.396 - 4TET H69 169 2.644 2.086 2.143 - 4TET H70 170 2.871 2.289 2.382 - 4TET H71 171 2.578 2.273 2.318 - 4TET H72 172 2.754 2.450 2.209 - 4TET H73 173 2.741 2.306 2.104 - 4TET H74 174 2.893 2.359 2.163 - 4TET H75 175 2.568 1.722 2.289 - 4TET H76 176 2.436 1.777 2.496 - 5CAP C89 177 2.143 2.460 1.544 - 5CAP O9 178 2.009 2.428 1.573 - 5CAP H77 179 2.214 2.381 1.571 - 5CAP H78 180 2.170 2.546 1.606 - 5CAP H79 181 2.160 2.492 1.441 - 6CAP C90 182 2.534 2.188 2.783 - 6CAP C91 183 2.491 2.305 2.695 - 6CAP C92 184 2.553 2.441 2.737 - 6CAP C93 185 2.336 2.319 2.712 - 6CAP O10 186 2.505 2.284 2.559 - 6CAP C94 187 2.631 2.265 2.513 - 6CAP O11 188 2.731 2.246 2.582 - 6CAP H80 189 2.497 2.190 2.886 - 6CAP H81 190 2.641 2.168 2.792 - 6CAP H82 191 2.496 2.097 2.736 - 6CAP H83 192 2.525 2.468 2.840 - 6CAP H84 193 2.519 2.527 2.678 - 6CAP H85 194 2.663 2.445 2.730 - 6CAP H86 195 2.309 2.342 2.815 - 6CAP H87 196 2.285 2.391 2.648 - 6CAP H88 197 2.293 2.222 2.683 - 4.32849 4.32849 4.32849 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268200.0 - 197 - 1TET C1 1 1.939 2.356 1.727 - 1TET O1 2 2.028 2.340 1.808 - 1TET C2 3 1.801 2.376 1.770 - 1TET C3 4 1.694 2.335 1.698 - 1TET C4 5 1.564 2.339 1.745 - 1TET C5 6 1.534 2.397 1.869 - 1TET C6 7 1.394 2.415 1.921 - 1TET C7 8 1.354 2.374 2.049 - 1TET C8 9 1.221 2.400 2.087 - 1TET C9 10 1.123 2.450 2.005 - 1TET O2 11 0.996 2.469 2.052 - 1TET C10 12 0.936 2.599 2.025 - 1TET C11 13 1.161 2.479 1.872 - 1TET C12 14 1.292 2.461 1.834 - 1TET C13 15 1.443 2.308 2.152 - 1TET C14 16 1.461 2.364 2.275 - 1TET C15 17 1.531 2.291 2.371 - 1TET C16 18 1.596 2.177 2.342 - 1TET C17 19 1.579 2.114 2.217 - 1TET C18 20 1.499 2.186 2.119 - 1TET C19 21 1.644 1.982 2.187 - 1TET N1 22 1.743 2.010 2.084 - 1TET C20 23 1.551 1.873 2.123 - 1TET C21 24 1.644 2.441 1.946 - 1TET C22 25 1.773 2.432 1.898 - 1TET H1 26 1.703 2.285 1.602 - 1TET H2 27 1.487 2.286 1.690 - 1TET H3 28 1.187 2.374 2.187 - 1TET H4 29 0.877 2.588 1.933 - 1TET H5 30 1.004 2.683 2.021 - 1TET H6 31 0.871 2.632 2.106 - 1TET H7 32 1.087 2.517 1.803 - 1TET H8 33 1.321 2.491 1.734 - 1TET H9 34 1.416 2.458 2.301 - 1TET H10 35 1.540 2.329 2.472 - 1TET H11 36 1.640 2.123 2.425 - 1TET H12 37 1.482 2.140 2.022 - 1TET H13 38 1.686 1.939 2.278 - 1TET H14 39 1.709 1.990 1.990 - 1TET H15 40 1.506 1.905 2.028 - 1TET H16 41 1.471 1.840 2.189 - 1TET H17 42 1.614 1.784 2.107 - 1TET H18 43 1.624 2.479 2.045 - 1TET H19 44 1.849 2.475 1.961 - 2TET C23 45 1.884 1.981 2.091 - 2TET O3 46 1.933 1.962 2.203 - 2TET C24 47 1.954 1.960 1.961 - 2TET C25 48 1.903 2.020 1.847 - 2TET C26 49 1.965 2.006 1.722 - 2TET C27 50 2.087 1.929 1.709 - 2TET C28 51 2.148 1.907 1.582 - 2TET C29 52 2.285 1.920 1.565 - 2TET C30 53 2.333 1.907 1.437 - 2TET C31 54 2.252 1.878 1.326 - 2TET O4 55 2.313 1.863 1.202 - 2TET C32 56 2.249 1.898 1.082 - 2TET C33 57 2.113 1.862 1.345 - 2TET C34 58 2.068 1.870 1.475 - 2TET C35 59 2.387 1.975 1.666 - 2TET C36 60 2.519 1.920 1.673 - 2TET C37 61 2.610 1.971 1.761 - 2TET C38 62 2.585 2.081 1.839 - 2TET C39 63 2.461 2.143 1.831 - 2TET C40 64 2.360 2.087 1.750 - 2TET C41 65 2.438 2.276 1.909 - 2TET N2 66 2.314 2.260 1.988 - 2TET C42 67 2.449 2.399 1.826 - 2TET C43 68 2.138 1.870 1.820 - 2TET C44 69 2.077 1.886 1.945 - 2TET H20 70 1.809 2.075 1.844 - 2TET H21 71 1.917 2.049 1.636 - 2TET H22 72 2.438 1.926 1.416 - 2TET H23 73 2.164 1.833 1.057 - 2TET H24 74 2.322 1.898 1.000 - 2TET H25 75 2.213 2.000 1.091 - 2TET H26 76 2.050 1.849 1.256 - 2TET H27 77 1.962 1.855 1.488 - 2TET H28 78 2.547 1.833 1.615 - 2TET H29 79 2.706 1.920 1.766 - 2TET H30 80 2.662 2.117 1.906 - 2TET H31 81 2.266 2.140 1.743 - 2TET H32 82 2.524 2.280 1.976 - 2TET H33 83 2.221 2.283 1.952 - 2TET H34 84 2.471 2.486 1.888 - 2TET H35 85 2.354 2.402 1.773 - 2TET H36 86 2.527 2.395 1.749 - 2TET H37 87 2.227 1.808 1.816 - 2TET H38 88 2.125 1.847 2.033 - 3TET C45 89 2.312 2.256 2.130 - 3TET O5 90 2.419 2.251 2.193 - 3TET C46 91 2.187 2.303 2.198 - 3TET C47 92 2.060 2.291 2.138 - 3TET C48 93 1.947 2.327 2.213 - 3TET C49 94 1.959 2.397 2.337 - 3TET C50 95 1.841 2.455 2.405 - 3TET C51 96 1.819 2.443 2.546 - 3TET C52 97 1.727 2.535 2.611 - 3TET C53 98 1.657 2.624 2.537 - 3TET O6 99 1.575 2.709 2.607 - 3TET C54 100 1.429 2.702 2.583 - 3TET C55 101 1.675 2.629 2.399 - 3TET C56 102 1.770 2.547 2.335 - 3TET C57 103 1.888 2.333 2.623 - 3TET C58 104 1.925 2.343 2.760 - 3TET C59 105 1.979 2.235 2.832 - 3TET C60 106 1.993 2.112 2.764 - 3TET C61 107 1.963 2.094 2.627 - 3TET C62 108 1.913 2.208 2.563 - 3TET C63 109 1.994 1.956 2.572 - 3TET N3 110 2.102 1.968 2.468 - 3TET C64 111 1.867 1.896 2.511 - 3TET C65 112 2.089 2.418 2.389 - 3TET C66 113 2.195 2.373 2.319 - 3TET H39 114 2.044 2.233 2.047 - 3TET H40 115 1.845 2.310 2.181 - 3TET H41 116 1.713 2.536 2.719 - 3TET H42 117 1.392 2.624 2.649 - 3TET H43 118 1.410 2.683 2.477 - 3TET H44 119 1.381 2.796 2.609 - 3TET H45 120 1.610 2.698 2.346 - 3TET H46 121 1.794 2.561 2.231 - 3TET H47 122 1.906 2.438 2.809 - 3TET H48 123 1.983 2.248 2.941 - 3TET H49 124 2.041 2.037 2.827 - 3TET H50 125 1.900 2.184 2.458 - 3TET H51 126 2.032 1.889 2.650 - 3TET H52 127 2.071 1.969 2.370 - 3TET H53 128 1.886 1.799 2.465 - 3TET H54 129 1.826 1.963 2.434 - 3TET H55 130 1.788 1.882 2.585 - 3TET H56 131 2.102 2.491 2.468 - 3TET H57 132 2.290 2.393 2.367 - 4TET C67 133 2.236 1.943 2.503 - 4TET O7 134 2.270 1.934 2.620 - 4TET C68 135 2.341 1.926 2.400 - 4TET C69 136 2.316 1.961 2.265 - 4TET C70 137 2.408 1.927 2.166 - 4TET C71 138 2.532 1.867 2.196 - 4TET C72 139 2.629 1.822 2.096 - 4TET C73 140 2.767 1.858 2.091 - 4TET C74 141 2.846 1.803 1.988 - 4TET C75 142 2.790 1.715 1.890 - 4TET O8 143 2.865 1.675 1.786 - 4TET C76 144 2.846 1.542 1.734 - 4TET C77 145 2.650 1.691 1.899 - 4TET C78 146 2.572 1.738 2.001 - 4TET C79 147 2.827 1.957 2.186 - 4TET C80 148 2.943 1.921 2.248 - 4TET C81 149 3.006 2.010 2.342 - 4TET C82 150 2.953 2.136 2.365 - 4TET C83 151 2.834 2.176 2.302 - 4TET C84 152 2.778 2.091 2.204 - 4TET C85 153 2.790 2.312 2.319 - 4TET N4 154 2.657 2.303 2.374 - 4TET C86 155 2.780 2.393 2.188 - 4TET C87 156 2.559 1.853 2.330 - 4TET C88 157 2.468 1.879 2.430 - 4TET H58 158 2.220 2.003 2.234 - 4TET H59 159 2.378 1.941 2.063 - 4TET H60 160 2.948 1.838 1.980 - 4TET H61 161 2.750 1.529 1.683 - 4TET H62 162 2.855 1.474 1.820 - 4TET H63 163 2.924 1.518 1.661 - 4TET H64 164 2.604 1.628 1.823 - 4TET H65 165 2.467 1.710 2.005 - 4TET H66 166 2.995 1.832 2.213 - 4TET H67 167 3.096 1.975 2.392 - 4TET H68 168 2.999 2.211 2.430 - 4TET H69 169 2.692 2.120 2.144 - 4TET H70 170 2.855 2.362 2.391 - 4TET H71 171 2.583 2.259 2.319 - 4TET H72 172 2.879 2.407 2.146 - 4TET H73 173 2.741 2.491 2.216 - 4TET H74 174 2.708 2.361 2.112 - 4TET H75 175 2.653 1.800 2.347 - 4TET H76 176 2.490 1.862 2.535 - 5CAP C89 177 2.083 2.309 1.548 - 5CAP O9 178 1.954 2.345 1.590 - 5CAP H77 179 2.158 2.381 1.582 - 5CAP H78 180 2.086 2.312 1.438 - 5CAP H79 181 2.113 2.210 1.582 - 6CAP C90 182 2.553 2.354 2.787 - 6CAP C91 183 2.452 2.361 2.667 - 6CAP C92 184 2.401 2.501 2.656 - 6CAP C93 185 2.337 2.271 2.702 - 6CAP O10 186 2.500 2.315 2.538 - 6CAP C94 187 2.611 2.367 2.488 - 6CAP O11 188 2.676 2.460 2.530 - 6CAP H80 189 2.574 2.248 2.801 - 6CAP H81 190 2.508 2.387 2.881 - 6CAP H82 191 2.637 2.423 2.771 - 6CAP H83 192 2.341 2.527 2.745 - 6CAP H84 193 2.327 2.511 2.576 - 6CAP H85 194 2.478 2.578 2.649 - 6CAP H86 195 2.368 2.166 2.708 - 6CAP H87 196 2.292 2.295 2.799 - 6CAP H88 197 2.260 2.276 2.624 - 4.32449 4.32449 4.32449 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 269200.0 - 197 - 1TET C1 1 1.944 2.378 1.735 - 1TET O1 2 2.018 2.439 1.812 - 1TET C2 3 1.802 2.370 1.780 - 1TET C3 4 1.712 2.290 1.711 - 1TET C4 5 1.578 2.270 1.748 - 1TET C5 6 1.524 2.336 1.857 - 1TET C6 7 1.376 2.326 1.883 - 1TET C7 8 1.325 2.290 2.007 - 1TET C8 9 1.190 2.266 2.024 - 1TET C9 10 1.105 2.278 1.910 - 1TET O2 11 0.972 2.243 1.923 - 1TET C10 12 0.884 2.346 1.875 - 1TET C11 13 1.155 2.318 1.786 - 1TET C12 14 1.290 2.341 1.772 - 1TET C13 15 1.411 2.268 2.127 - 1TET C14 16 1.395 2.357 2.236 - 1TET C15 17 1.477 2.346 2.349 - 1TET C16 18 1.578 2.250 2.343 - 1TET C17 19 1.591 2.152 2.240 - 1TET C18 20 1.505 2.162 2.132 - 1TET C19 21 1.697 2.061 2.246 - 1TET N1 22 1.773 2.052 2.124 - 1TET C20 23 1.634 1.930 2.282 - 1TET C21 24 1.612 2.412 1.932 - 1TET C22 25 1.749 2.427 1.898 - 1TET H1 26 1.746 2.242 1.619 - 1TET H2 27 1.513 2.212 1.682 - 1TET H3 28 1.147 2.243 2.121 - 1TET H4 29 0.789 2.350 1.928 - 1TET H5 30 0.868 2.335 1.767 - 1TET H6 31 0.919 2.449 1.893 - 1TET H7 32 1.094 2.330 1.696 - 1TET H8 33 1.329 2.366 1.674 - 1TET H9 34 1.321 2.437 2.236 - 1TET H10 35 1.457 2.410 2.435 - 1TET H11 36 1.647 2.251 2.426 - 1TET H12 37 1.515 2.091 2.051 - 1TET H13 38 1.766 2.089 2.327 - 1TET H14 39 1.735 2.098 2.041 - 1TET H15 40 1.592 1.924 2.382 - 1TET H16 41 1.716 1.858 2.283 - 1TET H17 42 1.558 1.895 2.211 - 1TET H18 43 1.578 2.471 2.016 - 1TET H19 44 1.810 2.494 1.955 - 2TET C23 45 1.907 2.007 2.116 - 2TET O3 46 1.963 1.971 2.216 - 2TET C24 47 1.967 1.999 1.985 - 2TET C25 48 1.903 2.054 1.871 - 2TET C26 49 1.968 2.049 1.747 - 2TET C27 50 2.103 2.003 1.733 - 2TET C28 51 2.164 1.999 1.600 - 2TET C29 52 2.300 2.018 1.574 - 2TET C30 53 2.348 1.992 1.443 - 2TET C31 54 2.270 1.955 1.334 - 2TET O4 55 2.326 1.929 1.210 - 2TET C32 56 2.254 1.869 1.108 - 2TET C33 57 2.134 1.945 1.354 - 2TET C34 58 2.081 1.961 1.486 - 2TET C35 59 2.404 2.057 1.683 - 2TET C36 60 2.516 1.977 1.704 - 2TET C37 61 2.620 2.023 1.790 - 2TET C38 62 2.595 2.139 1.862 - 2TET C39 63 2.485 2.218 1.844 - 2TET C40 64 2.383 2.167 1.761 - 2TET C41 65 2.474 2.344 1.921 - 2TET N2 66 2.348 2.353 1.991 - 2TET C42 67 2.463 2.454 1.809 - 2TET C43 68 2.161 1.948 1.844 - 2TET C44 69 2.097 1.949 1.967 - 2TET H20 70 1.803 2.096 1.874 - 2TET H21 71 1.918 2.087 1.658 - 2TET H22 72 2.453 2.007 1.424 - 2TET H23 73 2.179 1.797 1.142 - 2TET H24 74 2.327 1.819 1.045 - 2TET H25 75 2.207 1.946 1.044 - 2TET H26 76 2.055 1.930 1.281 - 2TET H27 77 1.976 1.941 1.503 - 2TET H28 78 2.529 1.888 1.644 - 2TET H29 79 2.709 1.963 1.808 - 2TET H30 80 2.661 2.170 1.943 - 2TET H31 81 2.293 2.227 1.745 - 2TET H32 82 2.561 2.368 1.981 - 2TET H33 83 2.267 2.362 1.928 - 2TET H34 84 2.484 2.554 1.849 - 2TET H35 85 2.368 2.448 1.755 - 2TET H36 86 2.541 2.438 1.734 - 2TET H37 87 2.259 1.902 1.830 - 2TET H38 88 2.136 1.902 2.056 - 3TET C45 89 2.328 2.347 2.132 - 3TET O5 90 2.421 2.316 2.205 - 3TET C46 91 2.208 2.394 2.198 - 3TET C47 92 2.084 2.366 2.141 - 3TET C48 93 1.962 2.400 2.205 - 3TET C49 94 1.964 2.455 2.330 - 3TET C50 95 1.840 2.493 2.402 - 3TET C51 96 1.807 2.459 2.539 - 3TET C52 97 1.695 2.517 2.598 - 3TET C53 98 1.615 2.609 2.537 - 3TET O6 99 1.514 2.661 2.608 - 3TET C54 100 1.421 2.753 2.543 - 3TET C55 101 1.655 2.651 2.405 - 3TET C56 102 1.764 2.593 2.343 - 3TET C57 103 1.888 2.369 2.622 - 3TET C58 104 1.927 2.415 2.749 - 3TET C59 105 1.993 2.333 2.835 - 3TET C60 106 2.020 2.200 2.797 - 3TET C61 107 1.990 2.153 2.672 - 3TET C62 108 1.921 2.240 2.581 - 3TET C63 109 2.024 2.006 2.638 - 3TET N3 110 2.123 2.002 2.529 - 3TET C64 111 1.898 1.930 2.607 - 3TET C65 112 2.088 2.492 2.384 - 3TET C66 113 2.208 2.466 2.319 - 3TET H39 114 2.077 2.313 2.048 - 3TET H40 115 1.866 2.374 2.162 - 3TET H41 116 1.658 2.498 2.699 - 3TET H42 117 1.333 2.757 2.607 - 3TET H43 118 1.398 2.714 2.443 - 3TET H44 119 1.472 2.849 2.539 - 3TET H45 120 1.593 2.726 2.357 - 3TET H46 121 1.787 2.627 2.243 - 3TET H47 122 1.911 2.518 2.779 - 3TET H48 123 2.024 2.372 2.932 - 3TET H49 124 2.069 2.132 2.867 - 3TET H50 125 1.900 2.214 2.478 - 3TET H51 126 2.066 1.961 2.728 - 3TET H52 127 2.094 2.058 2.449 - 3TET H53 128 1.839 1.907 2.696 - 3TET H54 129 1.916 1.835 2.557 - 3TET H55 130 1.841 1.983 2.530 - 3TET H56 131 2.093 2.538 2.482 - 3TET H57 132 2.300 2.472 2.377 - 4TET C67 133 2.255 1.965 2.530 - 4TET O7 134 2.299 1.929 2.637 - 4TET C68 135 2.344 1.944 2.411 - 4TET C69 136 2.310 1.999 2.287 - 4TET C70 137 2.382 1.962 2.173 - 4TET C71 138 2.488 1.867 2.182 - 4TET C72 139 2.561 1.816 2.063 - 4TET C73 140 2.703 1.816 2.057 - 4TET C74 141 2.762 1.759 1.946 - 4TET C75 142 2.693 1.686 1.852 - 4TET O8 143 2.774 1.633 1.750 - 4TET C76 144 2.731 1.518 1.681 - 4TET C77 145 2.555 1.685 1.859 - 4TET C78 146 2.492 1.752 1.962 - 4TET C79 147 2.785 1.885 2.157 - 4TET C80 148 2.895 1.816 2.215 - 4TET C81 149 2.980 1.887 2.298 - 4TET C82 150 2.963 2.019 2.334 - 4TET C83 151 2.852 2.084 2.280 - 4TET C84 152 2.762 2.015 2.196 - 4TET C85 153 2.821 2.231 2.324 - 4TET N4 154 2.687 2.254 2.375 - 4TET C86 155 2.838 2.322 2.207 - 4TET C87 156 2.521 1.815 2.308 - 4TET C88 157 2.449 1.855 2.422 - 4TET H58 158 2.231 2.074 2.275 - 4TET H59 159 2.362 2.010 2.078 - 4TET H60 160 2.870 1.760 1.939 - 4TET H61 161 2.807 1.460 1.628 - 4TET H62 162 2.662 1.549 1.602 - 4TET H63 163 2.685 1.449 1.754 - 4TET H64 164 2.490 1.631 1.789 - 4TET H65 165 2.384 1.756 1.972 - 4TET H66 166 2.911 1.712 2.192 - 4TET H67 167 3.062 1.831 2.343 - 4TET H68 168 3.033 2.074 2.397 - 4TET H69 169 2.678 2.064 2.147 - 4TET H70 170 2.894 2.259 2.400 - 4TET H71 171 2.604 2.248 2.316 - 4TET H72 172 2.942 2.317 2.175 - 4TET H73 173 2.826 2.428 2.231 - 4TET H74 174 2.776 2.304 2.118 - 4TET H75 175 2.590 1.733 2.323 - 4TET H76 176 2.481 1.820 2.519 - 5CAP C89 177 2.104 2.375 1.544 - 5CAP O9 178 1.978 2.335 1.611 - 5CAP H77 179 2.159 2.460 1.586 - 5CAP H78 180 2.077 2.390 1.439 - 5CAP H79 181 2.172 2.290 1.549 - 6CAP C90 182 2.495 2.155 2.749 - 6CAP C91 183 2.479 2.290 2.670 - 6CAP C92 184 2.536 2.409 2.747 - 6CAP C93 185 2.327 2.322 2.655 - 6CAP O10 186 2.523 2.269 2.537 - 6CAP C94 187 2.659 2.255 2.511 - 6CAP O11 188 2.753 2.245 2.587 - 6CAP H80 189 2.584 2.159 2.813 - 6CAP H81 190 2.497 2.072 2.677 - 6CAP H82 191 2.416 2.137 2.823 - 6CAP H83 192 2.638 2.382 2.776 - 6CAP H84 193 2.480 2.423 2.839 - 6CAP H85 194 2.532 2.502 2.688 - 6CAP H86 195 2.274 2.243 2.601 - 6CAP H87 196 2.274 2.328 2.752 - 6CAP H88 197 2.318 2.414 2.595 - 4.31588 4.31588 4.31588 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 269800.0 - 197 - 1TET C1 1 1.848 2.469 1.742 - 1TET O1 2 1.881 2.440 1.626 - 1TET C2 3 1.710 2.438 1.794 - 1TET C3 4 1.626 2.348 1.728 - 1TET C4 5 1.497 2.315 1.768 - 1TET C5 6 1.449 2.367 1.886 - 1TET C6 7 1.312 2.329 1.931 - 1TET C7 8 1.282 2.293 2.064 - 1TET C8 9 1.150 2.264 2.105 - 1TET C9 10 1.046 2.267 2.010 - 1TET O2 11 0.920 2.228 2.054 - 1TET C10 12 0.806 2.225 1.968 - 1TET C11 13 1.084 2.287 1.877 - 1TET C12 14 1.211 2.318 1.837 - 1TET C13 15 1.385 2.281 2.171 - 1TET C14 16 1.380 2.360 2.290 - 1TET C15 17 1.480 2.351 2.391 - 1TET C16 18 1.582 2.254 2.374 - 1TET C17 19 1.592 2.173 2.260 - 1TET C18 20 1.493 2.185 2.157 - 1TET C19 21 1.702 2.071 2.252 - 1TET N1 22 1.763 2.072 2.116 - 1TET C20 23 1.649 1.934 2.286 - 1TET C21 24 1.530 2.460 1.964 - 1TET C22 25 1.655 2.496 1.912 - 1TET H1 26 1.668 2.302 1.639 - 1TET H2 27 1.445 2.245 1.705 - 1TET H3 28 1.120 2.239 2.207 - 1TET H4 29 0.805 2.315 1.906 - 1TET H5 30 0.712 2.214 2.021 - 1TET H6 31 0.814 2.145 1.895 - 1TET H7 32 1.006 2.278 1.803 - 1TET H8 33 1.237 2.322 1.732 - 1TET H9 34 1.301 2.434 2.298 - 1TET H10 35 1.461 2.413 2.478 - 1TET H11 36 1.654 2.234 2.451 - 1TET H12 37 1.497 2.116 2.075 - 1TET H13 38 1.770 2.099 2.333 - 1TET H14 39 1.725 2.134 2.046 - 1TET H15 40 1.572 1.912 2.211 - 1TET H16 41 1.614 1.933 2.388 - 1TET H17 42 1.731 1.863 2.281 - 1TET H18 43 1.494 2.505 2.057 - 1TET H19 44 1.711 2.567 1.972 - 2TET C23 45 1.889 2.024 2.093 - 2TET O3 46 1.953 1.978 2.186 - 2TET C24 47 1.951 2.042 1.957 - 2TET C25 48 1.899 2.125 1.855 - 2TET C26 49 1.958 2.130 1.725 - 2TET C27 50 2.057 2.040 1.687 - 2TET C28 51 2.104 2.042 1.546 - 2TET C29 52 2.234 2.018 1.499 - 2TET C30 53 2.259 2.023 1.364 - 2TET C31 54 2.154 2.035 1.271 - 2TET O4 55 2.167 2.029 1.137 - 2TET C32 56 2.296 1.983 1.085 - 2TET C33 57 2.025 2.062 1.320 - 2TET C34 58 2.003 2.064 1.456 - 2TET C35 59 2.352 1.999 1.589 - 2TET C36 60 2.422 1.880 1.584 - 2TET C37 61 2.524 1.856 1.668 - 2TET C38 62 2.559 1.944 1.766 - 2TET C39 63 2.495 2.071 1.776 - 2TET C40 64 2.389 2.092 1.685 - 2TET C41 65 2.534 2.165 1.896 - 2TET N2 66 2.410 2.196 1.969 - 2TET C42 67 2.584 2.302 1.854 - 2TET C43 68 2.107 1.953 1.779 - 2TET C44 69 2.058 1.956 1.912 - 2TET H20 70 1.819 2.194 1.883 - 2TET H21 71 1.922 2.206 1.657 - 2TET H22 72 2.359 2.005 1.326 - 2TET H23 73 2.320 1.889 1.135 - 2TET H24 74 2.373 2.057 1.105 - 2TET H25 75 2.288 1.963 0.978 - 2TET H26 76 1.947 2.068 1.245 - 2TET H27 77 1.901 2.066 1.491 - 2TET H28 78 2.392 1.806 1.510 - 2TET H29 79 2.565 1.756 1.670 - 2TET H30 80 2.639 1.914 1.834 - 2TET H31 81 2.341 2.189 1.677 - 2TET H32 82 2.602 2.109 1.960 - 2TET H33 83 2.319 2.177 1.926 - 2TET H34 84 2.501 2.350 1.802 - 2TET H35 85 2.663 2.289 1.780 - 2TET H36 86 2.621 2.368 1.934 - 2TET H37 87 2.186 1.881 1.757 - 2TET H38 88 2.093 1.890 1.990 - 3TET C45 89 2.403 2.249 2.098 - 3TET O5 90 2.505 2.264 2.158 - 3TET C46 91 2.273 2.300 2.152 - 3TET C47 92 2.152 2.297 2.083 - 3TET C48 93 2.040 2.350 2.146 - 3TET C49 94 2.035 2.408 2.271 - 3TET C50 95 1.917 2.482 2.322 - 3TET C51 96 1.860 2.469 2.454 - 3TET C52 97 1.750 2.554 2.481 - 3TET C53 98 1.695 2.644 2.394 - 3TET O6 99 1.589 2.719 2.433 - 3TET C54 100 1.552 2.834 2.352 - 3TET C55 101 1.747 2.651 2.259 - 3TET C56 102 1.858 2.573 2.231 - 3TET C57 103 1.917 2.381 2.565 - 3TET C58 104 1.931 2.434 2.691 - 3TET C59 105 1.966 2.354 2.797 - 3TET C60 106 1.988 2.223 2.781 - 3TET C61 107 1.993 2.169 2.646 - 3TET C62 108 1.955 2.250 2.541 - 3TET C63 109 2.022 2.019 2.637 - 3TET N3 110 2.110 1.997 2.520 - 3TET C64 111 1.887 1.948 2.606 - 3TET C65 112 2.154 2.412 2.339 - 3TET C66 113 2.271 2.353 2.284 - 3TET H39 114 2.140 2.254 1.984 - 3TET H40 115 1.946 2.352 2.091 - 3TET H41 116 1.692 2.534 2.571 - 3TET H42 117 1.457 2.877 2.387 - 3TET H43 118 1.530 2.799 2.251 - 3TET H44 119 1.629 2.911 2.348 - 3TET H45 120 1.695 2.701 2.178 - 3TET H46 121 1.895 2.588 2.130 - 3TET H47 122 1.917 2.540 2.708 - 3TET H48 123 1.980 2.393 2.898 - 3TET H49 124 2.007 2.160 2.868 - 3TET H50 125 1.953 2.215 2.438 - 3TET H51 126 2.057 1.979 2.733 - 3TET H52 127 2.067 1.999 2.428 - 3TET H53 128 1.825 1.933 2.694 - 3TET H54 129 1.908 1.848 2.568 - 3TET H55 130 1.842 2.012 2.530 - 3TET H56 131 2.166 2.452 2.439 - 3TET H57 132 2.362 2.349 2.343 - 4TET C67 133 2.235 1.941 2.533 - 4TET O7 134 2.282 1.928 2.647 - 4TET C68 135 2.318 1.899 2.415 - 4TET C69 136 2.302 1.948 2.286 - 4TET C70 137 2.384 1.904 2.179 - 4TET C71 138 2.495 1.824 2.203 - 4TET C72 139 2.586 1.782 2.095 - 4TET C73 140 2.725 1.804 2.102 - 4TET C74 141 2.807 1.745 2.002 - 4TET C75 142 2.752 1.664 1.901 - 4TET O8 143 2.829 1.604 1.803 - 4TET C76 144 2.936 1.692 1.756 - 4TET C77 145 2.618 1.639 1.903 - 4TET C78 146 2.536 1.696 1.999 - 4TET C79 147 2.786 1.876 2.213 - 4TET C80 148 2.855 1.810 2.317 - 4TET C81 149 2.910 1.879 2.431 - 4TET C82 150 2.896 2.019 2.435 - 4TET C83 151 2.828 2.084 2.331 - 4TET C84 152 2.771 2.009 2.227 - 4TET C85 153 2.816 2.233 2.337 - 4TET N4 154 2.685 2.254 2.393 - 4TET C86 155 2.836 2.306 2.205 - 4TET C87 156 2.515 1.774 2.334 - 4TET C88 157 2.422 1.804 2.431 - 4TET H58 158 2.223 2.017 2.256 - 4TET H59 159 2.360 1.939 2.078 - 4TET H60 160 2.911 1.765 2.019 - 4TET H61 161 3.026 1.679 1.817 - 4TET H62 162 2.902 1.797 1.759 - 4TET H63 163 2.951 1.667 1.651 - 4TET H64 164 2.566 1.576 1.832 - 4TET H65 165 2.431 1.672 1.993 - 4TET H66 166 2.869 1.703 2.307 - 4TET H67 167 2.968 1.839 2.513 - 4TET H68 168 2.942 2.075 2.516 - 4TET H69 169 2.697 2.066 2.173 - 4TET H70 170 2.892 2.281 2.401 - 4TET H71 171 2.608 2.227 2.332 - 4TET H72 172 2.942 2.313 2.180 - 4TET H73 173 2.793 2.407 2.204 - 4TET H74 174 2.787 2.258 2.121 - 4TET H75 175 2.602 1.712 2.354 - 4TET H76 176 2.456 1.766 2.526 - 5CAP C89 177 2.071 2.525 1.800 - 5CAP O9 178 1.932 2.522 1.841 - 5CAP H77 179 2.089 2.568 1.702 - 5CAP H78 180 2.121 2.429 1.806 - 5CAP H79 181 2.127 2.593 1.866 - 6CAP C90 182 2.545 2.440 2.748 - 6CAP C91 183 2.472 2.318 2.690 - 6CAP C92 184 2.326 2.354 2.668 - 6CAP C93 185 2.484 2.199 2.782 - 6CAP O10 186 2.522 2.289 2.555 - 6CAP C94 187 2.655 2.283 2.522 - 6CAP O11 188 2.748 2.293 2.602 - 6CAP H80 189 2.477 2.482 2.822 - 6CAP H81 190 2.577 2.516 2.677 - 6CAP H82 191 2.637 2.410 2.800 - 6CAP H83 192 2.280 2.279 2.605 - 6CAP H84 193 2.324 2.454 2.622 - 6CAP H85 194 2.269 2.363 2.761 - 6CAP H86 195 2.438 2.218 2.881 - 6CAP H87 196 2.439 2.107 2.744 - 6CAP H88 197 2.588 2.176 2.804 - 4.33154 4.33154 4.33154 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270800.0 - 197 - 1TET C1 1 1.973 2.510 1.831 - 1TET O1 2 2.049 2.414 1.808 - 1TET C2 3 1.832 2.470 1.835 - 1TET C3 4 1.779 2.370 1.751 - 1TET C4 5 1.648 2.335 1.749 - 1TET C5 6 1.557 2.401 1.837 - 1TET C6 7 1.420 2.372 1.837 - 1TET C7 8 1.339 2.359 1.955 - 1TET C8 9 1.201 2.356 1.948 - 1TET C9 10 1.138 2.350 1.827 - 1TET O2 11 1.004 2.334 1.830 - 1TET C10 12 0.922 2.309 1.711 - 1TET C11 13 1.213 2.360 1.709 - 1TET C12 14 1.357 2.371 1.714 - 1TET C13 15 1.405 2.338 2.091 - 1TET C14 16 1.369 2.403 2.211 - 1TET C15 17 1.432 2.367 2.333 - 1TET C16 18 1.536 2.274 2.332 - 1TET C17 19 1.568 2.198 2.213 - 1TET C18 20 1.501 2.238 2.099 - 1TET C19 21 1.675 2.087 2.226 - 1TET N1 22 1.752 2.069 2.105 - 1TET C20 23 1.617 1.956 2.273 - 1TET C21 24 1.610 2.499 1.930 - 1TET C22 25 1.745 2.540 1.929 - 1TET H1 26 1.844 2.318 1.681 - 1TET H2 27 1.616 2.255 1.681 - 1TET H3 28 1.147 2.349 2.042 - 1TET H4 29 0.902 2.203 1.696 - 1TET H5 30 0.958 2.342 1.613 - 1TET H6 31 0.825 2.357 1.724 - 1TET H7 32 1.166 2.359 1.611 - 1TET H8 33 1.421 2.372 1.626 - 1TET H9 34 1.295 2.482 2.215 - 1TET H10 35 1.406 2.412 2.429 - 1TET H11 36 1.587 2.248 2.423 - 1TET H12 37 1.529 2.178 2.013 - 1TET H13 38 1.735 2.122 2.310 - 1TET H14 39 1.724 2.123 2.024 - 1TET H15 40 1.702 1.890 2.292 - 1TET H16 41 1.554 1.917 2.193 - 1TET H17 42 1.555 1.971 2.362 - 1TET H18 43 1.535 2.547 1.991 - 1TET H19 44 1.784 2.614 1.997 - 2TET C23 45 1.880 2.010 2.101 - 2TET O3 46 1.941 1.980 2.206 - 2TET C24 47 1.940 1.985 1.964 - 2TET C25 48 1.870 2.026 1.850 - 2TET C26 49 1.921 2.008 1.722 - 2TET C27 50 2.039 1.932 1.708 - 2TET C28 51 2.104 1.917 1.578 - 2TET C29 52 2.244 1.935 1.554 - 2TET C30 53 2.295 1.907 1.429 - 2TET C31 54 2.216 1.871 1.314 - 2TET O4 55 2.264 1.854 1.190 - 2TET C32 56 2.407 1.856 1.156 - 2TET C33 57 2.084 1.850 1.341 - 2TET C34 58 2.025 1.876 1.471 - 2TET C35 59 2.344 1.989 1.654 - 2TET C36 60 2.460 1.921 1.668 - 2TET C37 61 2.555 1.963 1.760 - 2TET C38 62 2.537 2.085 1.833 - 2TET C39 63 2.417 2.155 1.819 - 2TET C40 64 2.317 2.104 1.728 - 2TET C41 65 2.411 2.288 1.902 - 2TET N2 66 2.284 2.302 1.978 - 2TET C42 67 2.410 2.401 1.795 - 2TET C43 68 2.103 1.877 1.823 - 2TET C44 69 2.057 1.907 1.951 - 2TET H20 70 1.775 2.077 1.849 - 2TET H21 71 1.870 2.047 1.634 - 2TET H22 72 2.400 1.924 1.407 - 2TET H23 73 2.429 1.816 1.056 - 2TET H24 74 2.457 1.785 1.223 - 2TET H25 75 2.456 1.953 1.163 - 2TET H26 76 2.023 1.820 1.256 - 2TET H27 77 1.920 1.858 1.490 - 2TET H28 78 2.486 1.831 1.614 - 2TET H29 79 2.650 1.911 1.767 - 2TET H30 80 2.615 2.116 1.901 - 2TET H31 81 2.226 2.161 1.715 - 2TET H32 82 2.496 2.300 1.971 - 2TET H33 83 2.206 2.348 1.929 - 2TET H34 84 2.492 2.388 1.725 - 2TET H35 85 2.432 2.497 1.842 - 2TET H36 86 2.318 2.420 1.738 - 2TET H37 87 2.196 1.820 1.819 - 2TET H38 88 2.112 1.868 2.037 - 3TET C45 89 2.290 2.312 2.115 - 3TET O5 90 2.391 2.289 2.177 - 3TET C46 91 2.175 2.366 2.197 - 3TET C47 92 2.039 2.354 2.151 - 3TET C48 93 1.933 2.390 2.227 - 3TET C49 94 1.939 2.448 2.354 - 3TET C50 95 1.829 2.489 2.438 - 3TET C51 96 1.820 2.454 2.575 - 3TET C52 97 1.711 2.505 2.654 - 3TET C53 98 1.608 2.585 2.594 - 3TET O6 99 1.496 2.620 2.662 - 3TET C54 100 1.466 2.544 2.781 - 3TET C55 101 1.613 2.614 2.454 - 3TET C56 102 1.729 2.572 2.382 - 3TET C57 103 1.912 2.363 2.641 - 3TET C58 104 1.983 2.395 2.764 - 3TET C59 105 2.063 2.304 2.831 - 3TET C60 106 2.073 2.168 2.786 - 3TET C61 107 2.002 2.135 2.670 - 3TET C62 108 1.929 2.231 2.595 - 3TET C63 109 2.011 1.989 2.627 - 3TET N3 110 2.113 1.981 2.522 - 3TET C64 111 1.889 1.929 2.562 - 3TET C65 112 2.069 2.466 2.396 - 3TET C66 113 2.187 2.429 2.323 - 3TET H39 114 2.024 2.307 2.055 - 3TET H40 115 1.836 2.360 2.188 - 3TET H41 116 1.704 2.484 2.760 - 3TET H42 117 1.538 2.565 2.860 - 3TET H43 118 1.461 2.437 2.760 - 3TET H44 119 1.366 2.570 2.818 - 3TET H45 120 1.533 2.668 2.405 - 3TET H46 121 1.743 2.608 2.281 - 3TET H47 122 1.968 2.494 2.806 - 3TET H48 123 2.114 2.344 2.919 - 3TET H49 124 2.128 2.089 2.837 - 3TET H50 125 1.872 2.204 2.506 - 3TET H51 126 2.036 1.927 2.714 - 3TET H52 127 2.074 1.999 2.429 - 3TET H53 128 1.875 1.973 2.463 - 3TET H54 129 1.799 1.958 2.617 - 3TET H55 130 1.896 1.821 2.553 - 3TET H56 131 2.104 2.520 2.484 - 3TET H57 132 2.286 2.446 2.363 - 4TET C67 133 2.242 1.936 2.530 - 4TET O7 134 2.280 1.900 2.644 - 4TET C68 135 2.321 1.912 2.412 - 4TET C69 136 2.288 1.969 2.289 - 4TET C70 137 2.364 1.942 2.174 - 4TET C71 138 2.474 1.862 2.186 - 4TET C72 139 2.537 1.801 2.070 - 4TET C73 140 2.679 1.801 2.053 - 4TET C74 141 2.733 1.717 1.952 - 4TET C75 142 2.657 1.639 1.868 - 4TET O8 143 2.702 1.555 1.772 - 4TET C76 144 2.841 1.519 1.770 - 4TET C77 145 2.518 1.656 1.874 - 4TET C78 146 2.458 1.734 1.974 - 4TET C79 147 2.777 1.883 2.130 - 4TET C80 148 2.900 1.829 2.177 - 4TET C81 149 2.994 1.910 2.247 - 4TET C82 150 2.966 2.043 2.281 - 4TET C83 151 2.837 2.092 2.247 - 4TET C84 152 2.745 2.013 2.176 - 4TET C85 153 2.805 2.237 2.264 - 4TET N4 154 2.686 2.243 2.347 - 4TET C86 155 2.774 2.313 2.132 - 4TET C87 156 2.515 1.810 2.314 - 4TET C88 157 2.441 1.834 2.426 - 4TET H58 158 2.207 2.041 2.281 - 4TET H59 159 2.329 1.985 2.081 - 4TET H60 160 2.840 1.717 1.932 - 4TET H61 161 2.867 1.458 1.683 - 4TET H62 162 2.872 1.469 1.863 - 4TET H63 163 2.894 1.614 1.761 - 4TET H64 164 2.459 1.595 1.806 - 4TET H65 165 2.349 1.742 1.985 - 4TET H66 166 2.911 1.727 2.144 - 4TET H67 167 3.090 1.869 2.277 - 4TET H68 168 3.029 2.104 2.345 - 4TET H69 169 2.646 2.053 2.158 - 4TET H70 170 2.892 2.294 2.299 - 4TET H71 171 2.597 2.227 2.300 - 4TET H72 172 2.835 2.268 2.053 - 4TET H73 173 2.801 2.419 2.138 - 4TET H74 174 2.668 2.309 2.104 - 4TET H75 175 2.599 1.742 2.325 - 4TET H76 176 2.475 1.801 2.523 - 5CAP C89 177 2.158 2.661 1.844 - 5CAP O9 178 2.017 2.642 1.856 - 5CAP H77 179 2.190 2.763 1.870 - 5CAP H78 180 2.188 2.650 1.740 - 5CAP H79 181 2.212 2.585 1.900 - 6CAP C90 182 2.595 2.486 2.699 - 6CAP C91 183 2.517 2.362 2.642 - 6CAP C92 184 2.365 2.380 2.648 - 6CAP C93 185 2.551 2.227 2.711 - 6CAP O10 186 2.551 2.342 2.503 - 6CAP C94 187 2.681 2.314 2.462 - 6CAP O11 188 2.780 2.334 2.523 - 6CAP H80 189 2.701 2.469 2.717 - 6CAP H81 190 2.554 2.506 2.799 - 6CAP H82 191 2.585 2.574 2.636 - 6CAP H83 192 2.331 2.470 2.596 - 6CAP H84 193 2.334 2.386 2.753 - 6CAP H85 194 2.312 2.292 2.609 - 6CAP H86 195 2.494 2.142 2.670 - 6CAP H87 196 2.658 2.210 2.717 - 6CAP H88 197 2.515 2.235 2.814 - 4.32481 4.32481 4.32481 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 271200.0 - 197 - 1TET C1 1 1.978 2.511 1.849 - 1TET O1 2 2.057 2.430 1.814 - 1TET C2 3 1.835 2.474 1.850 - 1TET C3 4 1.783 2.385 1.756 - 1TET C4 5 1.646 2.355 1.756 - 1TET C5 6 1.557 2.405 1.856 - 1TET C6 7 1.413 2.361 1.855 - 1TET C7 8 1.347 2.328 1.975 - 1TET C8 9 1.216 2.278 1.968 - 1TET C9 10 1.146 2.262 1.843 - 1TET O2 11 1.021 2.209 1.855 - 1TET C10 12 0.948 2.194 1.731 - 1TET C11 13 1.211 2.305 1.729 - 1TET C12 14 1.344 2.351 1.736 - 1TET C13 15 1.420 2.318 2.101 - 1TET C14 16 1.378 2.391 2.212 - 1TET C15 17 1.447 2.378 2.333 - 1TET C16 18 1.555 2.290 2.343 - 1TET C17 19 1.590 2.209 2.233 - 1TET C18 20 1.522 2.222 2.109 - 1TET C19 21 1.699 2.110 2.254 - 1TET N1 22 1.785 2.096 2.137 - 1TET C20 23 1.642 1.972 2.290 - 1TET C21 24 1.610 2.502 1.944 - 1TET C22 25 1.745 2.540 1.938 - 1TET H1 26 1.855 2.345 1.686 - 1TET H2 27 1.602 2.278 1.693 - 1TET H3 28 1.158 2.251 2.056 - 1TET H4 29 0.996 2.133 1.653 - 1TET H5 30 0.928 2.293 1.689 - 1TET H6 31 0.850 2.147 1.746 - 1TET H7 32 1.167 2.296 1.631 - 1TET H8 33 1.379 2.376 1.635 - 1TET H9 34 1.293 2.458 2.211 - 1TET H10 35 1.407 2.436 2.415 - 1TET H11 36 1.601 2.279 2.440 - 1TET H12 37 1.548 2.171 2.016 - 1TET H13 38 1.764 2.148 2.333 - 1TET H14 39 1.744 2.126 2.048 - 1TET H15 40 1.719 1.901 2.322 - 1TET H16 41 1.592 1.923 2.206 - 1TET H17 42 1.576 1.987 2.375 - 1TET H18 43 1.544 2.539 2.023 - 1TET H19 44 1.781 2.610 2.013 - 2TET C23 45 1.909 2.042 2.128 - 2TET O3 46 1.961 1.999 2.226 - 2TET C24 47 1.972 2.022 1.995 - 2TET C25 48 1.910 2.063 1.876 - 2TET C26 49 1.975 2.042 1.756 - 2TET C27 50 2.098 1.977 1.740 - 2TET C28 51 2.148 1.941 1.606 - 2TET C29 52 2.288 1.949 1.573 - 2TET C30 53 2.325 1.907 1.448 - 2TET C31 54 2.237 1.847 1.357 - 2TET O4 55 2.289 1.810 1.234 - 2TET C32 56 2.201 1.740 1.151 - 2TET C33 57 2.102 1.832 1.392 - 2TET C34 58 2.058 1.890 1.507 - 2TET C35 59 2.388 2.016 1.670 - 2TET C36 60 2.507 1.949 1.701 - 2TET C37 61 2.608 2.014 1.779 - 2TET C38 62 2.572 2.136 1.841 - 2TET C39 63 2.452 2.205 1.814 - 2TET C40 64 2.370 2.144 1.724 - 2TET C41 65 2.419 2.332 1.887 - 2TET N2 66 2.299 2.323 1.974 - 2TET C42 67 2.415 2.450 1.783 - 2TET C43 68 2.154 1.928 1.862 - 2TET C44 69 2.093 1.948 1.987 - 2TET H20 70 1.811 2.103 1.866 - 2TET H21 71 1.934 2.074 1.660 - 2TET H22 72 2.430 1.917 1.421 - 2TET H23 73 2.104 1.788 1.134 - 2TET H24 74 2.177 1.640 1.189 - 2TET H25 75 2.251 1.716 1.057 - 2TET H26 76 2.022 1.789 1.332 - 2TET H27 77 1.955 1.872 1.534 - 2TET H28 78 2.518 1.855 1.647 - 2TET H29 79 2.698 1.958 1.801 - 2TET H30 80 2.643 2.185 1.908 - 2TET H31 81 2.269 2.181 1.711 - 2TET H32 82 2.505 2.351 1.951 - 2TET H33 83 2.209 2.342 1.931 - 2TET H34 84 2.496 2.431 1.712 - 2TET H35 85 2.421 2.543 1.842 - 2TET H36 86 2.331 2.455 1.715 - 2TET H37 87 2.250 1.876 1.865 - 2TET H38 88 2.137 1.913 2.080 - 3TET C45 89 2.304 2.310 2.111 - 3TET O5 90 2.407 2.293 2.173 - 3TET C46 91 2.181 2.351 2.186 - 3TET C47 92 2.053 2.347 2.129 - 3TET C48 93 1.936 2.381 2.204 - 3TET C49 94 1.954 2.426 2.341 - 3TET C50 95 1.839 2.485 2.415 - 3TET C51 96 1.815 2.454 2.554 - 3TET C52 97 1.713 2.512 2.622 - 3TET C53 98 1.630 2.603 2.563 - 3TET O6 99 1.523 2.637 2.641 - 3TET C54 100 1.452 2.756 2.607 - 3TET C55 101 1.655 2.637 2.427 - 3TET C56 102 1.758 2.577 2.352 - 3TET C57 103 1.894 2.361 2.637 - 3TET C58 104 1.939 2.390 2.768 - 3TET C59 105 2.011 2.298 2.845 - 3TET C60 106 2.045 2.175 2.791 - 3TET C61 107 1.996 2.139 2.665 - 3TET C62 108 1.930 2.233 2.590 - 3TET C63 109 2.015 1.994 2.609 - 3TET N3 110 2.108 1.998 2.499 - 3TET C64 111 1.881 1.933 2.571 - 3TET C65 112 2.079 2.422 2.398 - 3TET C66 113 2.190 2.379 2.320 - 3TET H39 114 2.036 2.296 2.034 - 3TET H40 115 1.834 2.377 2.167 - 3TET H41 116 1.693 2.481 2.725 - 3TET H42 117 1.513 2.845 2.592 - 3TET H43 118 1.382 2.774 2.690 - 3TET H44 119 1.389 2.741 2.518 - 3TET H45 120 1.591 2.711 2.381 - 3TET H46 121 1.774 2.610 2.249 - 3TET H47 122 1.910 2.490 2.800 - 3TET H48 123 2.052 2.323 2.942 - 3TET H49 124 2.108 2.102 2.843 - 3TET H50 125 1.896 2.208 2.489 - 3TET H51 126 2.054 1.927 2.686 - 3TET H52 127 2.081 2.036 2.408 - 3TET H53 128 1.897 1.828 2.548 - 3TET H54 129 1.830 1.977 2.485 - 3TET H55 130 1.813 1.941 2.656 - 3TET H56 131 2.101 2.466 2.494 - 3TET H57 132 2.288 2.376 2.367 - 4TET C67 133 2.238 1.938 2.508 - 4TET O7 134 2.271 1.902 2.619 - 4TET C68 135 2.332 1.924 2.391 - 4TET C69 136 2.320 1.995 2.274 - 4TET C70 137 2.400 1.958 2.164 - 4TET C71 138 2.495 1.849 2.170 - 4TET C72 139 2.576 1.796 2.056 - 4TET C73 140 2.717 1.818 2.048 - 4TET C74 141 2.782 1.752 1.946 - 4TET C75 142 2.714 1.676 1.844 - 4TET O8 143 2.795 1.637 1.744 - 4TET C76 144 2.740 1.569 1.632 - 4TET C77 145 2.575 1.658 1.851 - 4TET C78 146 2.507 1.721 1.955 - 4TET C79 147 2.797 1.901 2.140 - 4TET C80 148 2.927 1.859 2.186 - 4TET C81 149 3.000 1.935 2.278 - 4TET C82 150 2.966 2.064 2.304 - 4TET C83 151 2.842 2.113 2.254 - 4TET C84 152 2.762 2.032 2.169 - 4TET C85 153 2.783 2.243 2.292 - 4TET N4 154 2.653 2.235 2.349 - 4TET C86 155 2.782 2.331 2.169 - 4TET C87 156 2.511 1.789 2.292 - 4TET C88 157 2.427 1.826 2.400 - 4TET H58 158 2.246 2.071 2.256 - 4TET H59 159 2.397 2.009 2.069 - 4TET H60 160 2.891 1.752 1.942 - 4TET H61 161 2.709 1.467 1.660 - 4TET H62 162 2.811 1.566 1.549 - 4TET H63 163 2.656 1.619 1.584 - 4TET H64 164 2.524 1.591 1.782 - 4TET H65 165 2.402 1.695 1.964 - 4TET H66 166 2.954 1.758 2.153 - 4TET H67 167 3.090 1.893 2.322 - 4TET H68 168 3.028 2.110 2.381 - 4TET H69 169 2.667 2.069 2.132 - 4TET H70 170 2.854 2.285 2.364 - 4TET H71 171 2.577 2.262 2.286 - 4TET H72 172 2.710 2.296 2.096 - 4TET H73 173 2.876 2.337 2.112 - 4TET H74 174 2.753 2.434 2.196 - 4TET H75 175 2.578 1.705 2.309 - 4TET H76 176 2.442 1.782 2.498 - 5CAP C89 177 2.157 2.663 1.892 - 5CAP O9 178 2.013 2.642 1.891 - 5CAP H77 179 2.204 2.596 1.964 - 5CAP H78 180 2.174 2.767 1.925 - 5CAP H79 181 2.204 2.646 1.795 - 6CAP C90 182 2.538 2.405 2.726 - 6CAP C91 183 2.464 2.281 2.659 - 6CAP C92 184 2.317 2.299 2.653 - 6CAP C93 185 2.504 2.148 2.734 - 6CAP O10 186 2.500 2.279 2.523 - 6CAP C94 187 2.623 2.229 2.481 - 6CAP O11 188 2.718 2.200 2.554 - 6CAP H80 189 2.511 2.497 2.675 - 6CAP H81 190 2.644 2.392 2.702 - 6CAP H82 191 2.525 2.403 2.834 - 6CAP H83 192 2.299 2.394 2.601 - 6CAP H84 193 2.270 2.293 2.751 - 6CAP H85 194 2.264 2.224 2.594 - 6CAP H86 195 2.514 2.065 2.664 - 6CAP H87 196 2.603 2.162 2.778 - 6CAP H88 197 2.437 2.124 2.817 - 4.33396 4.33396 4.33396 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 271400.0 - 197 - 1TET C1 1 1.984 2.567 1.897 - 1TET O1 2 2.067 2.493 1.843 - 1TET C2 3 1.845 2.523 1.889 - 1TET C3 4 1.805 2.422 1.799 - 1TET C4 5 1.679 2.367 1.799 - 1TET C5 6 1.582 2.425 1.877 - 1TET C6 7 1.439 2.389 1.869 - 1TET C7 8 1.359 2.336 1.971 - 1TET C8 9 1.225 2.302 1.949 - 1TET C9 10 1.163 2.328 1.829 - 1TET O2 11 1.028 2.300 1.828 - 1TET C10 12 0.943 2.349 1.721 - 1TET C11 13 1.242 2.380 1.722 - 1TET C12 14 1.378 2.407 1.743 - 1TET C13 15 1.431 2.311 2.099 - 1TET C14 16 1.406 2.396 2.205 - 1TET C15 17 1.483 2.378 2.324 - 1TET C16 18 1.575 2.273 2.335 - 1TET C17 19 1.597 2.185 2.224 - 1TET C18 20 1.534 2.211 2.105 - 1TET C19 21 1.689 2.072 2.244 - 1TET N1 22 1.760 2.049 2.118 - 1TET C20 23 1.618 1.955 2.287 - 1TET C21 24 1.618 2.529 1.967 - 1TET C22 25 1.750 2.575 1.975 - 1TET H1 26 1.866 2.383 1.718 - 1TET H2 27 1.654 2.294 1.721 - 1TET H3 28 1.176 2.248 2.030 - 1TET H4 29 0.840 2.312 1.718 - 1TET H5 30 0.983 2.323 1.622 - 1TET H6 31 0.920 2.455 1.730 - 1TET H7 32 1.207 2.387 1.620 - 1TET H8 33 1.434 2.451 1.660 - 1TET H9 34 1.334 2.478 2.202 - 1TET H10 35 1.468 2.439 2.413 - 1TET H11 36 1.632 2.257 2.427 - 1TET H12 37 1.555 2.158 2.014 - 1TET H13 38 1.762 2.100 2.321 - 1TET H14 39 1.709 2.076 2.035 - 1TET H15 40 1.690 1.872 2.292 - 1TET H16 41 1.533 1.933 2.221 - 1TET H17 42 1.577 1.968 2.388 - 1TET H18 43 1.543 2.570 2.035 - 1TET H19 44 1.787 2.658 2.034 - 2TET C23 45 1.892 2.016 2.111 - 2TET O3 46 1.948 1.990 2.215 - 2TET C24 47 1.954 1.996 1.977 - 2TET C25 48 1.902 2.064 1.861 - 2TET C26 49 1.950 2.031 1.737 - 2TET C27 50 2.061 1.947 1.723 - 2TET C28 51 2.111 1.907 1.589 - 2TET C29 52 2.242 1.918 1.544 - 2TET C30 53 2.278 1.865 1.418 - 2TET C31 54 2.179 1.798 1.341 - 2TET O4 55 2.211 1.740 1.224 - 2TET C32 56 2.348 1.722 1.177 - 2TET C33 57 2.047 1.790 1.388 - 2TET C34 58 2.013 1.845 1.511 - 2TET C35 59 2.343 1.981 1.631 - 2TET C36 60 2.472 1.924 1.650 - 2TET C37 61 2.566 1.981 1.728 - 2TET C38 62 2.540 2.100 1.796 - 2TET C39 63 2.420 2.165 1.775 - 2TET C40 64 2.321 2.106 1.689 - 2TET C41 65 2.394 2.309 1.827 - 2TET N2 66 2.294 2.311 1.926 - 2TET C42 67 2.356 2.413 1.724 - 2TET C43 68 2.114 1.886 1.838 - 2TET C44 69 2.066 1.917 1.964 - 2TET H20 70 1.819 2.133 1.863 - 2TET H21 71 1.908 2.082 1.650 - 2TET H22 72 2.377 1.877 1.377 - 2TET H23 73 2.406 1.670 1.254 - 2TET H24 74 2.394 1.818 1.154 - 2TET H25 75 2.359 1.672 1.080 - 2TET H26 76 1.966 1.744 1.332 - 2TET H27 77 1.911 1.829 1.547 - 2TET H28 78 2.501 1.830 1.604 - 2TET H29 79 2.654 1.918 1.744 - 2TET H30 80 2.616 2.134 1.866 - 2TET H31 81 2.223 2.153 1.678 - 2TET H32 82 2.489 2.339 1.872 - 2TET H33 83 2.208 2.363 1.916 - 2TET H34 84 2.438 2.435 1.657 - 2TET H35 85 2.337 2.503 1.784 - 2TET H36 86 2.267 2.389 1.667 - 2TET H37 87 2.201 1.821 1.843 - 2TET H38 88 2.113 1.881 2.055 - 3TET C45 89 2.314 2.286 2.061 - 3TET O5 90 2.419 2.235 2.099 - 3TET C46 91 2.198 2.307 2.154 - 3TET C47 92 2.072 2.300 2.112 - 3TET C48 93 1.958 2.337 2.193 - 3TET C49 94 1.986 2.390 2.321 - 3TET C50 95 1.880 2.452 2.397 - 3TET C51 96 1.850 2.427 2.535 - 3TET C52 97 1.747 2.496 2.605 - 3TET C53 98 1.674 2.592 2.536 - 3TET O6 99 1.576 2.673 2.589 - 3TET C54 100 1.520 2.647 2.716 - 3TET C55 101 1.707 2.624 2.404 - 3TET C56 102 1.802 2.549 2.329 - 3TET C57 103 1.908 2.324 2.615 - 3TET C58 104 1.960 2.359 2.740 - 3TET C59 105 2.014 2.261 2.830 - 3TET C60 106 2.018 2.124 2.785 - 3TET C61 107 1.973 2.087 2.656 - 3TET C62 108 1.917 2.190 2.573 - 3TET C63 109 1.986 1.944 2.614 - 3TET N3 110 2.083 1.931 2.508 - 3TET C64 111 1.846 1.888 2.573 - 3TET C65 112 2.118 2.386 2.370 - 3TET C66 113 2.225 2.353 2.284 - 3TET H39 114 2.053 2.265 2.011 - 3TET H40 115 1.857 2.334 2.152 - 3TET H41 116 1.733 2.481 2.711 - 3TET H42 117 1.477 2.547 2.727 - 3TET H43 118 1.441 2.723 2.725 - 3TET H44 119 1.584 2.667 2.802 - 3TET H45 120 1.655 2.706 2.355 - 3TET H46 121 1.835 2.581 2.231 - 3TET H47 122 1.958 2.461 2.777 - 3TET H48 123 2.044 2.288 2.931 - 3TET H49 124 2.058 2.045 2.848 - 3TET H50 125 1.889 2.170 2.470 - 3TET H51 126 2.017 1.874 2.692 - 3TET H52 127 2.057 1.952 2.411 - 3TET H53 128 1.776 1.891 2.657 - 3TET H54 129 1.862 1.783 2.544 - 3TET H55 130 1.803 1.943 2.489 - 3TET H56 131 2.146 2.424 2.468 - 3TET H57 132 2.325 2.355 2.324 - 4TET C67 133 2.221 1.907 2.531 - 4TET O7 134 2.263 1.888 2.645 - 4TET C68 135 2.315 1.900 2.422 - 4TET C69 136 2.278 1.937 2.287 - 4TET C70 137 2.360 1.910 2.179 - 4TET C71 138 2.475 1.841 2.201 - 4TET C72 139 2.555 1.796 2.089 - 4TET C73 140 2.694 1.821 2.068 - 4TET C74 141 2.758 1.754 1.959 - 4TET C75 142 2.690 1.670 1.866 - 4TET O8 143 2.754 1.608 1.762 - 4TET C76 144 2.853 1.677 1.693 - 4TET C77 145 2.554 1.644 1.886 - 4TET C78 146 2.495 1.702 1.999 - 4TET C79 147 2.765 1.925 2.145 - 4TET C80 148 2.877 1.886 2.202 - 4TET C81 149 2.946 1.968 2.290 - 4TET C82 150 2.907 2.101 2.303 - 4TET C83 151 2.794 2.148 2.234 - 4TET C84 152 2.723 2.056 2.155 - 4TET C85 153 2.752 2.290 2.251 - 4TET N4 154 2.621 2.301 2.314 - 4TET C86 155 2.768 2.358 2.111 - 4TET C87 156 2.515 1.802 2.333 - 4TET C88 157 2.428 1.828 2.439 - 4TET H58 158 2.183 1.986 2.263 - 4TET H59 159 2.336 1.939 2.078 - 4TET H60 160 2.860 1.782 1.935 - 4TET H61 161 2.890 1.614 1.612 - 4TET H62 162 2.935 1.706 1.760 - 4TET H63 163 2.810 1.765 1.645 - 4TET H64 164 2.496 1.584 1.817 - 4TET H65 165 2.390 1.683 2.017 - 4TET H66 166 2.913 1.783 2.192 - 4TET H67 167 3.028 1.930 2.350 - 4TET H68 168 2.964 2.161 2.374 - 4TET H69 169 2.630 2.083 2.105 - 4TET H70 170 2.832 2.335 2.311 - 4TET H71 171 2.554 2.229 2.288 - 4TET H72 172 2.700 2.322 2.033 - 4TET H73 173 2.868 2.345 2.069 - 4TET H74 174 2.756 2.467 2.123 - 4TET H75 175 2.611 1.757 2.356 - 4TET H76 176 2.449 1.783 2.535 - 5CAP C89 177 2.150 2.678 2.012 - 5CAP O9 178 2.013 2.680 1.964 - 5CAP H77 179 2.226 2.674 1.934 - 5CAP H78 180 2.164 2.589 2.073 - 5CAP H79 181 2.171 2.766 2.074 - 6CAP C90 182 2.433 2.471 2.682 - 6CAP C91 183 2.470 2.328 2.652 - 6CAP C92 184 2.360 2.228 2.696 - 6CAP C93 185 2.594 2.292 2.747 - 6CAP O10 186 2.487 2.300 2.510 - 6CAP C94 187 2.591 2.357 2.436 - 6CAP O11 188 2.666 2.445 2.479 - 6CAP H80 189 2.517 2.536 2.705 - 6CAP H81 190 2.372 2.471 2.773 - 6CAP H82 191 2.376 2.512 2.597 - 6CAP H83 192 2.276 2.224 2.625 - 6CAP H84 193 2.327 2.247 2.799 - 6CAP H85 194 2.398 2.127 2.681 - 6CAP H86 195 2.576 2.328 2.848 - 6CAP H87 196 2.606 2.183 2.752 - 6CAP H88 197 2.682 2.342 2.705 - 4.32167 4.32167 4.32167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 271600.0 - 197 - 1TET C1 1 1.952 2.519 1.864 - 1TET O1 2 2.037 2.441 1.834 - 1TET C2 3 1.815 2.482 1.845 - 1TET C3 4 1.771 2.376 1.768 - 1TET C4 5 1.633 2.338 1.758 - 1TET C5 6 1.537 2.411 1.823 - 1TET C6 7 1.401 2.367 1.827 - 1TET C7 8 1.338 2.347 1.953 - 1TET C8 9 1.198 2.320 1.954 - 1TET C9 10 1.122 2.307 1.842 - 1TET O2 11 0.992 2.271 1.867 - 1TET C10 12 0.906 2.239 1.753 - 1TET C11 13 1.189 2.323 1.719 - 1TET C12 14 1.323 2.361 1.715 - 1TET C13 15 1.412 2.330 2.078 - 1TET C14 16 1.378 2.413 2.179 - 1TET C15 17 1.438 2.402 2.303 - 1TET C16 18 1.538 2.307 2.324 - 1TET C17 19 1.578 2.221 2.221 - 1TET C18 20 1.512 2.228 2.098 - 1TET C19 21 1.676 2.112 2.255 - 1TET N1 22 1.755 2.089 2.134 - 1TET C20 23 1.602 1.986 2.281 - 1TET C21 24 1.574 2.527 1.890 - 1TET C22 25 1.711 2.561 1.904 - 1TET H1 26 1.849 2.323 1.714 - 1TET H2 27 1.605 2.257 1.692 - 1TET H3 28 1.149 2.301 2.049 - 1TET H4 29 0.879 2.327 1.694 - 1TET H5 30 0.813 2.191 1.786 - 1TET H6 31 0.950 2.166 1.684 - 1TET H7 32 1.134 2.303 1.627 - 1TET H8 33 1.365 2.391 1.619 - 1TET H9 34 1.305 2.494 2.170 - 1TET H10 35 1.412 2.468 2.384 - 1TET H11 36 1.577 2.303 2.426 - 1TET H12 37 1.524 2.165 2.010 - 1TET H13 38 1.744 2.128 2.340 - 1TET H14 39 1.705 2.111 2.048 - 1TET H15 40 1.533 1.950 2.204 - 1TET H16 41 1.553 1.987 2.378 - 1TET H17 42 1.673 1.903 2.295 - 1TET H18 43 1.499 2.589 1.938 - 1TET H19 44 1.734 2.650 1.960 - 2TET C23 45 1.881 2.032 2.125 - 2TET O3 46 1.943 2.009 2.229 - 2TET C24 47 1.944 1.998 1.988 - 2TET C25 48 1.874 2.016 1.873 - 2TET C26 49 1.937 2.000 1.747 - 2TET C27 50 2.068 1.946 1.735 - 2TET C28 51 2.126 1.914 1.598 - 2TET C29 52 2.263 1.948 1.568 - 2TET C30 53 2.309 1.924 1.434 - 2TET C31 54 2.220 1.887 1.336 - 2TET O4 55 2.269 1.880 1.208 - 2TET C32 56 2.174 1.911 1.106 - 2TET C33 57 2.083 1.858 1.365 - 2TET C34 58 2.039 1.870 1.493 - 2TET C35 59 2.360 2.000 1.662 - 2TET C36 60 2.470 1.922 1.705 - 2TET C37 61 2.560 1.978 1.797 - 2TET C38 62 2.544 2.103 1.855 - 2TET C39 63 2.442 2.188 1.807 - 2TET C40 64 2.353 2.135 1.709 - 2TET C41 65 2.431 2.333 1.855 - 2TET N2 66 2.314 2.325 1.950 - 2TET C42 67 2.407 2.430 1.741 - 2TET C43 68 2.128 1.927 1.863 - 2TET C44 69 2.072 1.955 1.985 - 2TET H20 70 1.771 2.046 1.875 - 2TET H21 71 1.876 2.030 1.664 - 2TET H22 72 2.413 1.948 1.413 - 2TET H23 73 2.233 1.917 1.014 - 2TET H24 74 2.112 1.997 1.129 - 2TET H25 75 2.110 1.823 1.097 - 2TET H26 76 2.014 1.829 1.286 - 2TET H27 77 1.934 1.860 1.518 - 2TET H28 78 2.473 1.818 1.674 - 2TET H29 79 2.642 1.921 1.842 - 2TET H30 80 2.616 2.130 1.931 - 2TET H31 81 2.271 2.195 1.669 - 2TET H32 82 2.523 2.357 1.909 - 2TET H33 83 2.221 2.348 1.913 - 2TET H34 84 2.486 2.421 1.664 - 2TET H35 85 2.413 2.534 1.776 - 2TET H36 86 2.316 2.414 1.682 - 2TET H37 87 2.229 1.885 1.867 - 2TET H38 88 2.133 1.941 2.073 - 3TET C45 89 2.325 2.318 2.087 - 3TET O5 90 2.437 2.305 2.135 - 3TET C46 91 2.208 2.344 2.173 - 3TET C47 92 2.077 2.332 2.124 - 3TET C48 93 1.968 2.371 2.195 - 3TET C49 94 1.981 2.419 2.325 - 3TET C50 95 1.860 2.479 2.397 - 3TET C51 96 1.818 2.445 2.526 - 3TET C52 97 1.703 2.507 2.579 - 3TET C53 98 1.629 2.600 2.498 - 3TET O6 99 1.513 2.659 2.533 - 3TET C54 100 1.472 2.632 2.666 - 3TET C55 101 1.678 2.639 2.375 - 3TET C56 102 1.786 2.573 2.324 - 3TET C57 103 1.898 2.353 2.610 - 3TET C58 104 1.937 2.397 2.739 - 3TET C59 105 2.010 2.308 2.820 - 3TET C60 106 2.035 2.179 2.771 - 3TET C61 107 1.997 2.135 2.649 - 3TET C62 108 1.932 2.224 2.567 - 3TET C63 109 2.038 1.996 2.606 - 3TET N3 110 2.141 2.001 2.509 - 3TET C64 111 1.930 1.908 2.562 - 3TET C65 112 2.109 2.420 2.387 - 3TET C66 113 2.223 2.383 2.306 - 3TET H39 114 2.055 2.290 2.026 - 3TET H40 115 1.874 2.368 2.143 - 3TET H41 116 1.680 2.479 2.682 - 3TET H42 117 1.449 2.526 2.679 - 3TET H43 118 1.380 2.688 2.686 - 3TET H44 119 1.545 2.674 2.736 - 3TET H45 120 1.620 2.714 2.322 - 3TET H46 121 1.818 2.598 2.223 - 3TET H47 122 1.908 2.497 2.770 - 3TET H48 123 2.038 2.346 2.918 - 3TET H49 124 2.083 2.115 2.846 - 3TET H50 125 1.898 2.188 2.470 - 3TET H51 126 2.083 1.939 2.689 - 3TET H52 127 2.113 2.018 2.413 - 3TET H53 128 1.972 1.807 2.546 - 3TET H54 129 1.894 1.942 2.465 - 3TET H55 130 1.844 1.908 2.630 - 3TET H56 131 2.116 2.466 2.485 - 3TET H57 132 2.324 2.385 2.347 - 4TET C67 133 2.268 1.961 2.533 - 4TET O7 134 2.306 1.942 2.648 - 4TET C68 135 2.357 1.916 2.423 - 4TET C69 136 2.326 1.964 2.298 - 4TET C70 137 2.399 1.918 2.187 - 4TET C71 138 2.510 1.832 2.200 - 4TET C72 139 2.574 1.771 2.085 - 4TET C73 140 2.715 1.782 2.071 - 4TET C74 141 2.781 1.711 1.964 - 4TET C75 142 2.708 1.620 1.878 - 4TET O8 143 2.763 1.542 1.780 - 4TET C76 144 2.902 1.543 1.764 - 4TET C77 145 2.570 1.616 1.890 - 4TET C78 146 2.507 1.686 1.991 - 4TET C79 147 2.790 1.866 2.161 - 4TET C80 148 2.905 1.822 2.224 - 4TET C81 149 2.984 1.905 2.302 - 4TET C82 150 2.945 2.043 2.317 - 4TET C83 151 2.827 2.091 2.255 - 4TET C84 152 2.750 2.003 2.183 - 4TET C85 153 2.789 2.239 2.274 - 4TET N4 154 2.659 2.238 2.336 - 4TET C86 155 2.776 2.316 2.147 - 4TET C87 156 2.553 1.807 2.334 - 4TET C88 157 2.478 1.852 2.441 - 4TET H58 158 2.239 2.026 2.279 - 4TET H59 159 2.366 1.935 2.085 - 4TET H60 160 2.888 1.726 1.966 - 4TET H61 161 2.935 1.467 1.693 - 4TET H62 162 2.956 1.515 1.855 - 4TET H63 163 2.934 1.644 1.738 - 4TET H64 164 2.518 1.557 1.816 - 4TET H65 165 2.401 1.667 1.991 - 4TET H66 166 2.944 1.722 2.205 - 4TET H67 167 3.073 1.867 2.351 - 4TET H68 168 3.016 2.108 2.367 - 4TET H69 169 2.665 2.039 2.126 - 4TET H70 170 2.864 2.285 2.340 - 4TET H71 171 2.570 2.230 2.288 - 4TET H72 172 2.704 2.269 2.079 - 4TET H73 173 2.871 2.311 2.092 - 4TET H74 174 2.748 2.421 2.159 - 4TET H75 175 2.643 1.749 2.351 - 4TET H76 176 2.502 1.813 2.539 - 5CAP C89 177 2.107 2.673 1.952 - 5CAP O9 178 1.973 2.643 1.909 - 5CAP H77 179 2.116 2.781 1.968 - 5CAP H78 180 2.182 2.636 1.881 - 5CAP H79 181 2.128 2.621 2.045 - 6CAP C90 182 2.571 2.419 2.700 - 6CAP C91 183 2.488 2.303 2.652 - 6CAP C92 184 2.338 2.327 2.682 - 6CAP C93 185 2.529 2.186 2.746 - 6CAP O10 186 2.518 2.278 2.512 - 6CAP C94 187 2.645 2.250 2.467 - 6CAP O11 188 2.740 2.231 2.541 - 6CAP H80 189 2.680 2.407 2.692 - 6CAP H81 190 2.553 2.447 2.805 - 6CAP H82 191 2.546 2.506 2.638 - 6CAP H83 192 2.312 2.427 2.647 - 6CAP H84 193 2.317 2.328 2.789 - 6CAP H85 194 2.280 2.256 2.621 - 6CAP H86 195 2.634 2.201 2.773 - 6CAP H87 196 2.471 2.182 2.840 - 6CAP H88 197 2.531 2.095 2.686 - 4.33363 4.33363 4.33363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 271800.0 - 197 - 1TET C1 1 1.835 2.499 1.787 - 1TET O1 2 1.894 2.471 1.685 - 1TET C2 3 1.701 2.454 1.821 - 1TET C3 4 1.643 2.358 1.737 - 1TET C4 5 1.512 2.310 1.765 - 1TET C5 6 1.443 2.347 1.879 - 1TET C6 7 1.305 2.300 1.913 - 1TET C7 8 1.271 2.242 2.041 - 1TET C8 9 1.139 2.194 2.062 - 1TET C9 10 1.050 2.194 1.966 - 1TET O2 11 0.928 2.132 1.991 - 1TET C10 12 0.888 2.048 1.880 - 1TET C11 13 1.081 2.252 1.839 - 1TET C12 14 1.206 2.303 1.813 - 1TET C13 15 1.371 2.240 2.147 - 1TET C14 16 1.335 2.321 2.263 - 1TET C15 17 1.420 2.314 2.374 - 1TET C16 18 1.537 2.232 2.369 - 1TET C17 19 1.577 2.164 2.251 - 1TET C18 20 1.485 2.168 2.143 - 1TET C19 21 1.705 2.087 2.242 - 1TET N1 22 1.775 2.095 2.114 - 1TET C20 23 1.666 1.945 2.280 - 1TET C21 24 1.505 2.438 1.963 - 1TET C22 25 1.631 2.492 1.932 - 1TET H1 26 1.698 2.326 1.649 - 1TET H2 27 1.464 2.248 1.689 - 1TET H3 28 1.109 2.151 2.157 - 1TET H4 29 0.820 1.970 1.919 - 1TET H5 30 0.974 2.002 1.833 - 1TET H6 31 0.837 2.110 1.805 - 1TET H7 32 1.003 2.262 1.763 - 1TET H8 33 1.221 2.353 1.717 - 1TET H9 34 1.241 2.375 2.263 - 1TET H10 35 1.405 2.367 2.467 - 1TET H11 36 1.585 2.215 2.464 - 1TET H12 37 1.514 2.112 2.054 - 1TET H13 38 1.780 2.121 2.313 - 1TET H14 39 1.724 2.101 2.026 - 1TET H15 40 1.758 1.887 2.289 - 1TET H16 41 1.618 1.898 2.194 - 1TET H17 42 1.610 1.940 2.375 - 1TET H18 43 1.459 2.475 2.054 - 1TET H19 44 1.670 2.568 1.998 - 2TET C23 45 1.912 2.058 2.096 - 2TET O3 46 1.984 2.029 2.193 - 2TET C24 47 1.967 2.052 1.963 - 2TET C25 48 1.921 2.141 1.863 - 2TET C26 49 1.971 2.140 1.738 - 2TET C27 50 2.074 2.044 1.702 - 2TET C28 51 2.126 2.040 1.561 - 2TET C29 52 2.265 2.010 1.527 - 2TET C30 53 2.300 1.990 1.394 - 2TET C31 54 2.207 2.000 1.291 - 2TET O4 55 2.263 1.987 1.165 - 2TET C32 56 2.241 2.092 1.071 - 2TET C33 57 2.074 2.029 1.321 - 2TET C34 58 2.031 2.046 1.454 - 2TET C35 59 2.378 2.014 1.625 - 2TET C36 60 2.476 1.916 1.605 - 2TET C37 61 2.588 1.907 1.691 - 2TET C38 62 2.602 2.001 1.789 - 2TET C39 63 2.510 2.105 1.808 - 2TET C40 64 2.397 2.109 1.726 - 2TET C41 65 2.536 2.213 1.913 - 2TET N2 66 2.410 2.243 1.980 - 2TET C42 67 2.589 2.341 1.845 - 2TET C43 68 2.118 1.953 1.801 - 2TET C44 69 2.065 1.958 1.929 - 2TET H20 70 1.844 2.210 1.893 - 2TET H21 71 1.928 2.216 1.674 - 2TET H22 72 2.397 1.953 1.362 - 2TET H23 73 2.272 2.059 0.972 - 2TET H24 74 2.296 2.185 1.091 - 2TET H25 75 2.134 2.117 1.070 - 2TET H26 76 2.000 2.030 1.242 - 2TET H27 77 1.925 2.062 1.472 - 2TET H28 78 2.470 1.840 1.528 - 2TET H29 79 2.667 1.835 1.676 - 2TET H30 80 2.689 1.998 1.853 - 2TET H31 81 2.323 2.189 1.731 - 2TET H32 82 2.607 2.180 1.991 - 2TET H33 83 2.325 2.212 1.933 - 2TET H34 84 2.683 2.312 1.798 - 2TET H35 85 2.617 2.417 1.919 - 2TET H36 86 2.516 2.381 1.774 - 2TET H37 87 2.200 1.889 1.769 - 2TET H38 88 2.113 1.884 1.994 - 3TET C45 89 2.399 2.281 2.114 - 3TET O5 90 2.499 2.279 2.186 - 3TET C46 91 2.268 2.321 2.169 - 3TET C47 92 2.144 2.316 2.095 - 3TET C48 93 2.030 2.368 2.156 - 3TET C49 94 2.029 2.434 2.284 - 3TET C50 95 1.906 2.506 2.332 - 3TET C51 96 1.845 2.499 2.456 - 3TET C52 97 1.729 2.573 2.490 - 3TET C53 98 1.675 2.668 2.409 - 3TET O6 99 1.569 2.742 2.454 - 3TET C54 100 1.501 2.825 2.351 - 3TET C55 101 1.747 2.688 2.283 - 3TET C56 102 1.855 2.608 2.250 - 3TET C57 103 1.901 2.416 2.568 - 3TET C58 104 1.922 2.464 2.700 - 3TET C59 105 1.976 2.376 2.796 - 3TET C60 106 2.015 2.247 2.772 - 3TET C61 107 1.994 2.198 2.642 - 3TET C62 108 1.940 2.277 2.542 - 3TET C63 109 2.033 2.055 2.620 - 3TET N3 110 2.136 2.042 2.517 - 3TET C64 111 1.912 1.975 2.574 - 3TET C65 112 2.150 2.437 2.348 - 3TET C66 113 2.265 2.380 2.297 - 3TET H39 114 2.134 2.275 1.994 - 3TET H40 115 1.936 2.368 2.102 - 3TET H41 116 1.680 2.557 2.585 - 3TET H42 117 1.447 2.760 2.283 - 3TET H43 118 1.564 2.899 2.300 - 3TET H44 119 1.421 2.887 2.393 - 3TET H45 120 1.710 2.760 2.211 - 3TET H46 121 1.907 2.626 2.157 - 3TET H47 122 1.893 2.563 2.732 - 3TET H48 123 1.984 2.412 2.899 - 3TET H49 124 2.066 2.192 2.850 - 3TET H50 125 1.923 2.233 2.444 - 3TET H51 126 2.061 2.008 2.714 - 3TET H52 127 2.110 2.065 2.421 - 3TET H53 128 1.937 1.869 2.556 - 3TET H54 129 1.878 2.017 2.478 - 3TET H55 130 1.830 1.986 2.645 - 3TET H56 131 2.163 2.478 2.448 - 3TET H57 132 2.358 2.389 2.353 - 4TET C67 133 2.256 1.978 2.538 - 4TET O7 134 2.284 1.930 2.646 - 4TET C68 135 2.340 1.932 2.426 - 4TET C69 136 2.313 1.971 2.298 - 4TET C70 137 2.387 1.923 2.190 - 4TET C71 138 2.494 1.839 2.213 - 4TET C72 139 2.569 1.792 2.095 - 4TET C73 140 2.711 1.793 2.092 - 4TET C74 141 2.780 1.723 1.989 - 4TET C75 142 2.712 1.637 1.904 - 4TET O8 143 2.789 1.563 1.822 - 4TET C76 144 2.727 1.439 1.775 - 4TET C77 145 2.576 1.641 1.907 - 4TET C78 146 2.502 1.717 2.000 - 4TET C79 147 2.794 1.866 2.183 - 4TET C80 148 2.886 1.792 2.252 - 4TET C81 149 2.980 1.850 2.339 - 4TET C82 150 2.969 1.989 2.372 - 4TET C83 151 2.863 2.061 2.318 - 4TET C84 152 2.776 2.001 2.225 - 4TET C85 153 2.841 2.209 2.359 - 4TET N4 154 2.703 2.241 2.398 - 4TET C86 155 2.882 2.294 2.233 - 4TET C87 156 2.531 1.804 2.348 - 4TET C88 157 2.445 1.841 2.448 - 4TET H58 158 2.234 2.043 2.276 - 4TET H59 159 2.350 1.954 2.092 - 4TET H60 160 2.888 1.727 1.986 - 4TET H61 161 2.798 1.371 1.725 - 4TET H62 162 2.649 1.463 1.702 - 4TET H63 163 2.687 1.392 1.864 - 4TET H64 164 2.519 1.571 1.846 - 4TET H65 165 2.394 1.715 1.998 - 4TET H66 166 2.897 1.686 2.228 - 4TET H67 167 3.053 1.781 2.380 - 4TET H68 168 3.036 2.036 2.442 - 4TET H69 169 2.695 2.053 2.176 - 4TET H70 170 2.912 2.235 2.438 - 4TET H71 171 2.633 2.248 2.325 - 4TET H72 172 2.810 2.268 2.154 - 4TET H73 173 2.983 2.273 2.197 - 4TET H74 174 2.873 2.400 2.258 - 4TET H75 175 2.610 1.735 2.374 - 4TET H76 176 2.462 1.804 2.548 - 5CAP C89 177 2.023 2.625 1.861 - 5CAP O9 178 1.896 2.563 1.893 - 5CAP H77 179 2.013 2.692 1.776 - 5CAP H78 180 2.094 2.544 1.836 - 5CAP H79 181 2.066 2.682 1.943 - 6CAP C90 182 2.565 2.429 2.756 - 6CAP C91 183 2.488 2.322 2.682 - 6CAP C92 184 2.343 2.369 2.666 - 6CAP C93 185 2.481 2.196 2.772 - 6CAP O10 186 2.537 2.305 2.548 - 6CAP C94 187 2.661 2.261 2.530 - 6CAP O11 188 2.743 2.235 2.620 - 6CAP H80 189 2.587 2.512 2.687 - 6CAP H81 190 2.657 2.391 2.801 - 6CAP H82 191 2.504 2.469 2.837 - 6CAP H83 192 2.277 2.298 2.614 - 6CAP H84 193 2.337 2.469 2.621 - 6CAP H85 194 2.288 2.379 2.760 - 6CAP H86 195 2.399 2.133 2.735 - 6CAP H87 196 2.574 2.139 2.779 - 6CAP H88 197 2.451 2.222 2.873 - 4.33478 4.33478 4.33478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272000.0 - 197 - 1TET C1 1 1.857 2.508 1.773 - 1TET O1 2 1.929 2.437 1.707 - 1TET C2 3 1.728 2.456 1.801 - 1TET C3 4 1.679 2.340 1.742 - 1TET C4 5 1.551 2.297 1.767 - 1TET C5 6 1.470 2.364 1.864 - 1TET C6 7 1.334 2.320 1.893 - 1TET C7 8 1.297 2.278 2.024 - 1TET C8 9 1.170 2.241 2.056 - 1TET C9 10 1.070 2.241 1.956 - 1TET O2 11 0.942 2.205 1.976 - 1TET C10 12 0.903 2.137 2.092 - 1TET C11 13 1.104 2.277 1.827 - 1TET C12 14 1.233 2.326 1.794 - 1TET C13 15 1.398 2.269 2.129 - 1TET C14 16 1.393 2.351 2.246 - 1TET C15 17 1.484 2.322 2.354 - 1TET C16 18 1.571 2.212 2.351 - 1TET C17 19 1.584 2.141 2.232 - 1TET C18 20 1.494 2.168 2.122 - 1TET C19 21 1.693 2.037 2.230 - 1TET N1 22 1.775 2.064 2.113 - 1TET C20 23 1.650 1.894 2.212 - 1TET C21 24 1.518 2.478 1.924 - 1TET C22 25 1.642 2.525 1.889 - 1TET H1 26 1.728 2.282 1.665 - 1TET H2 27 1.507 2.208 1.721 - 1TET H3 28 1.148 2.217 2.160 - 1TET H4 29 0.803 2.099 2.071 - 1TET H5 30 0.911 2.202 2.179 - 1TET H6 31 0.973 2.054 2.106 - 1TET H7 32 1.026 2.272 1.751 - 1TET H8 33 1.254 2.365 1.695 - 1TET H9 34 1.320 2.431 2.256 - 1TET H10 35 1.486 2.394 2.435 - 1TET H11 36 1.643 2.190 2.429 - 1TET H12 37 1.503 2.106 2.032 - 1TET H13 38 1.754 2.042 2.321 - 1TET H14 39 1.727 2.075 2.023 - 1TET H15 40 1.734 1.824 2.215 - 1TET H16 41 1.606 1.872 2.114 - 1TET H17 42 1.574 1.870 2.287 - 1TET H18 43 1.451 2.529 1.994 - 1TET H19 44 1.672 2.622 1.928 - 2TET C23 45 1.913 2.039 2.105 - 2TET O3 46 1.967 2.002 2.210 - 2TET C24 47 1.980 2.036 1.976 - 2TET C25 48 1.931 2.117 1.876 - 2TET C26 49 1.988 2.113 1.748 - 2TET C27 50 2.090 2.020 1.719 - 2TET C28 51 2.133 2.016 1.575 - 2TET C29 52 2.266 2.012 1.528 - 2TET C30 53 2.292 2.013 1.393 - 2TET C31 54 2.182 2.017 1.296 - 2TET O4 55 2.207 2.021 1.158 - 2TET C32 56 2.303 2.112 1.100 - 2TET C33 57 2.056 2.013 1.344 - 2TET C34 58 2.027 2.014 1.480 - 2TET C35 59 2.377 2.005 1.616 - 2TET C36 60 2.472 1.906 1.601 - 2TET C37 61 2.587 1.899 1.675 - 2TET C38 62 2.611 1.992 1.774 - 2TET C39 63 2.516 2.093 1.802 - 2TET C40 64 2.405 2.105 1.712 - 2TET C41 65 2.541 2.196 1.911 - 2TET N2 66 2.408 2.233 1.981 - 2TET C42 67 2.600 2.327 1.861 - 2TET C43 68 2.150 1.950 1.824 - 2TET C44 69 2.091 1.951 1.954 - 2TET H20 70 1.855 2.192 1.895 - 2TET H21 71 1.962 2.185 1.671 - 2TET H22 72 2.392 2.015 1.352 - 2TET H23 73 2.287 2.209 1.145 - 2TET H24 74 2.287 2.116 0.992 - 2TET H25 75 2.405 2.080 1.126 - 2TET H26 76 1.974 2.020 1.272 - 2TET H27 77 1.921 2.007 1.505 - 2TET H28 78 2.450 1.834 1.523 - 2TET H29 79 2.654 1.817 1.650 - 2TET H30 80 2.699 1.979 1.834 - 2TET H31 81 2.349 2.198 1.716 - 2TET H32 82 2.619 2.159 1.978 - 2TET H33 83 2.327 2.248 1.921 - 2TET H34 84 2.683 2.311 1.793 - 2TET H35 85 2.642 2.382 1.946 - 2TET H36 86 2.528 2.388 1.805 - 2TET H37 87 2.233 1.883 1.809 - 2TET H38 88 2.121 1.879 2.030 - 3TET C45 89 2.393 2.262 2.112 - 3TET O5 90 2.489 2.249 2.186 - 3TET C46 91 2.267 2.322 2.160 - 3TET C47 92 2.149 2.317 2.084 - 3TET C48 93 2.031 2.366 2.131 - 3TET C49 94 2.017 2.417 2.263 - 3TET C50 95 1.894 2.486 2.303 - 3TET C51 96 1.837 2.478 2.433 - 3TET C52 97 1.720 2.545 2.459 - 3TET C53 98 1.657 2.629 2.366 - 3TET O6 99 1.543 2.690 2.408 - 3TET C54 100 1.460 2.759 2.312 - 3TET C55 101 1.713 2.630 2.234 - 3TET C56 102 1.831 2.566 2.206 - 3TET C57 103 1.888 2.397 2.544 - 3TET C58 104 1.895 2.466 2.666 - 3TET C59 105 1.954 2.399 2.777 - 3TET C60 106 1.993 2.265 2.774 - 3TET C61 107 1.980 2.189 2.655 - 3TET C62 108 1.929 2.262 2.538 - 3TET C63 109 2.029 2.049 2.650 - 3TET N3 110 2.136 2.037 2.551 - 3TET C64 111 1.919 1.955 2.613 - 3TET C65 112 2.130 2.411 2.341 - 3TET C66 113 2.255 2.362 2.294 - 3TET H39 114 2.152 2.285 1.980 - 3TET H40 115 1.950 2.350 2.061 - 3TET H41 116 1.672 2.536 2.555 - 3TET H42 117 1.403 2.684 2.258 - 3TET H43 118 1.517 2.824 2.244 - 3TET H44 119 1.384 2.820 2.361 - 3TET H45 120 1.676 2.693 2.154 - 3TET H46 121 1.870 2.567 2.105 - 3TET H47 122 1.866 2.570 2.670 - 3TET H48 123 1.961 2.450 2.872 - 3TET H49 124 2.032 2.225 2.867 - 3TET H50 125 1.923 2.214 2.441 - 3TET H51 126 2.070 2.027 2.749 - 3TET H52 127 2.102 2.046 2.455 - 3TET H53 128 1.903 1.963 2.505 - 3TET H54 129 1.824 1.978 2.662 - 3TET H55 130 1.946 1.856 2.652 - 3TET H56 131 2.114 2.449 2.441 - 3TET H57 132 2.333 2.355 2.370 - 4TET C67 133 2.259 1.980 2.566 - 4TET O7 134 2.292 1.943 2.684 - 4TET C68 135 2.337 1.935 2.448 - 4TET C69 136 2.303 1.979 2.322 - 4TET C70 137 2.374 1.933 2.207 - 4TET C71 138 2.487 1.846 2.223 - 4TET C72 139 2.556 1.782 2.113 - 4TET C73 140 2.694 1.776 2.109 - 4TET C74 141 2.752 1.699 2.003 - 4TET C75 142 2.673 1.632 1.907 - 4TET O8 143 2.741 1.545 1.823 - 4TET C76 144 2.656 1.462 1.744 - 4TET C77 145 2.530 1.646 1.911 - 4TET C78 146 2.477 1.721 2.016 - 4TET C79 147 2.792 1.855 2.199 - 4TET C80 148 2.905 1.795 2.268 - 4TET C81 149 2.985 1.863 2.354 - 4TET C82 150 2.961 1.998 2.383 - 4TET C83 151 2.846 2.064 2.320 - 4TET C84 152 2.760 1.990 2.235 - 4TET C85 153 2.817 2.209 2.344 - 4TET N4 154 2.687 2.227 2.405 - 4TET C86 155 2.839 2.284 2.215 - 4TET C87 156 2.525 1.813 2.357 - 4TET C88 157 2.449 1.852 2.463 - 4TET H58 158 2.221 2.050 2.306 - 4TET H59 159 2.345 1.981 2.114 - 4TET H60 160 2.861 1.693 1.992 - 4TET H61 161 2.721 1.397 1.684 - 4TET H62 162 2.607 1.534 1.676 - 4TET H63 163 2.580 1.412 1.803 - 4TET H64 164 2.460 1.598 1.844 - 4TET H65 165 2.368 1.730 2.022 - 4TET H66 166 2.931 1.692 2.242 - 4TET H67 167 3.074 1.815 2.394 - 4TET H68 168 3.026 2.059 2.445 - 4TET H69 169 2.679 2.040 2.184 - 4TET H70 170 2.891 2.245 2.415 - 4TET H71 171 2.607 2.206 2.346 - 4TET H72 172 2.758 2.270 2.142 - 4TET H73 173 2.935 2.246 2.178 - 4TET H74 174 2.846 2.391 2.235 - 4TET H75 175 2.616 1.756 2.372 - 4TET H76 176 2.489 1.823 2.560 - 5CAP C89 177 2.035 2.664 1.815 - 5CAP O9 178 1.895 2.636 1.816 - 5CAP H77 179 2.093 2.649 1.724 - 5CAP H78 180 2.084 2.599 1.887 - 5CAP H79 181 2.051 2.765 1.855 - 6CAP C90 182 2.534 2.482 2.707 - 6CAP C91 183 2.491 2.340 2.684 - 6CAP C92 184 2.333 2.344 2.681 - 6CAP C93 185 2.528 2.249 2.799 - 6CAP O10 186 2.529 2.281 2.557 - 6CAP C94 187 2.661 2.268 2.530 - 6CAP O11 188 2.756 2.264 2.605 - 6CAP H80 189 2.533 2.547 2.619 - 6CAP H81 190 2.636 2.481 2.747 - 6CAP H82 191 2.475 2.531 2.785 - 6CAP H83 192 2.299 2.243 2.659 - 6CAP H84 193 2.287 2.407 2.603 - 6CAP H85 194 2.290 2.364 2.778 - 6CAP H86 195 2.459 2.259 2.884 - 6CAP H87 196 2.523 2.143 2.773 - 6CAP H88 197 2.631 2.267 2.833 - 4.30866 4.30866 4.30866 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272200.0 - 197 - 1TET C1 1 1.834 2.490 1.696 - 1TET O1 2 1.885 2.461 1.591 - 1TET C2 3 1.708 2.424 1.728 - 1TET C3 4 1.647 2.323 1.654 - 1TET C4 5 1.525 2.261 1.701 - 1TET C5 6 1.465 2.309 1.825 - 1TET C6 7 1.330 2.252 1.868 - 1TET C7 8 1.294 2.216 2.004 - 1TET C8 9 1.163 2.169 2.031 - 1TET C9 10 1.063 2.166 1.934 - 1TET O2 11 0.925 2.138 1.962 - 1TET C10 12 0.875 2.141 2.092 - 1TET C11 13 1.102 2.195 1.798 - 1TET C12 14 1.235 2.239 1.766 - 1TET C13 15 1.385 2.228 2.110 - 1TET C14 16 1.352 2.306 2.224 - 1TET C15 17 1.445 2.318 2.327 - 1TET C16 18 1.563 2.259 2.320 - 1TET C17 19 1.597 2.171 2.210 - 1TET C18 20 1.511 2.163 2.103 - 1TET C19 21 1.728 2.090 2.230 - 1TET N1 22 1.793 2.092 2.100 - 1TET C20 23 1.701 1.946 2.266 - 1TET C21 24 1.532 2.405 1.898 - 1TET C22 25 1.648 2.466 1.848 - 1TET H1 26 1.704 2.289 1.568 - 1TET H2 27 1.478 2.174 1.655 - 1TET H3 28 1.139 2.145 2.134 - 1TET H4 29 0.907 2.060 2.158 - 1TET H5 30 0.765 2.145 2.090 - 1TET H6 31 0.903 2.231 2.148 - 1TET H7 32 1.026 2.191 1.722 - 1TET H8 33 1.260 2.257 1.663 - 1TET H9 34 1.257 2.357 2.233 - 1TET H10 35 1.424 2.391 2.404 - 1TET H11 36 1.631 2.279 2.402 - 1TET H12 37 1.532 2.107 2.013 - 1TET H13 38 1.789 2.146 2.302 - 1TET H14 39 1.734 2.089 2.018 - 1TET H15 40 1.645 1.888 2.191 - 1TET H16 41 1.642 1.944 2.358 - 1TET H17 42 1.797 1.898 2.287 - 1TET H18 43 1.478 2.446 1.983 - 1TET H19 44 1.686 2.551 1.903 - 2TET C23 45 1.928 2.058 2.092 - 2TET O3 46 1.992 2.046 2.197 - 2TET C24 47 1.994 2.046 1.960 - 2TET C25 48 1.973 2.144 1.861 - 2TET C26 49 2.035 2.133 1.738 - 2TET C27 50 2.115 2.024 1.706 - 2TET C28 51 2.167 2.009 1.563 - 2TET C29 52 2.306 1.997 1.531 - 2TET C30 53 2.341 2.000 1.394 - 2TET C31 54 2.251 2.010 1.290 - 2TET O4 55 2.280 2.031 1.159 - 2TET C32 56 2.415 2.029 1.110 - 2TET C33 57 2.112 2.023 1.320 - 2TET C34 58 2.078 2.016 1.457 - 2TET C35 59 2.405 1.998 1.636 - 2TET C36 60 2.514 1.910 1.629 - 2TET C37 61 2.608 1.898 1.734 - 2TET C38 62 2.604 1.996 1.843 - 2TET C39 63 2.499 2.088 1.846 - 2TET C40 64 2.406 2.092 1.740 - 2TET C41 65 2.506 2.202 1.950 - 2TET N2 66 2.382 2.223 2.021 - 2TET C42 67 2.556 2.339 1.893 - 2TET C43 68 2.137 1.925 1.803 - 2TET C44 69 2.082 1.939 1.932 - 2TET H20 70 1.909 2.229 1.885 - 2TET H21 71 2.007 2.210 1.667 - 2TET H22 72 2.446 1.992 1.370 - 2TET H23 73 2.481 2.085 1.177 - 2TET H24 74 2.415 2.075 1.011 - 2TET H25 75 2.454 1.928 1.097 - 2TET H26 76 2.050 2.034 1.231 - 2TET H27 77 1.974 2.026 1.489 - 2TET H28 78 2.515 1.853 1.536 - 2TET H29 79 2.689 1.826 1.724 - 2TET H30 80 2.680 1.998 1.921 - 2TET H31 81 2.326 2.165 1.744 - 2TET H32 82 2.585 2.172 2.019 - 2TET H33 83 2.300 2.182 1.976 - 2TET H34 84 2.631 2.328 1.815 - 2TET H35 85 2.604 2.397 1.972 - 2TET H36 86 2.471 2.399 1.859 - 2TET H37 87 2.202 1.840 1.785 - 2TET H38 88 2.093 1.872 2.016 - 3TET C45 89 2.361 2.306 2.134 - 3TET O5 90 2.464 2.337 2.195 - 3TET C46 91 2.228 2.354 2.179 - 3TET C47 92 2.118 2.374 2.095 - 3TET C48 93 2.003 2.433 2.150 - 3TET C49 94 1.988 2.468 2.292 - 3TET C50 95 1.866 2.534 2.343 - 3TET C51 96 1.823 2.514 2.478 - 3TET C52 97 1.710 2.579 2.520 - 3TET C53 98 1.632 2.659 2.440 - 3TET O6 99 1.525 2.723 2.501 - 3TET C54 100 1.497 2.850 2.440 - 3TET C55 101 1.681 2.685 2.308 - 3TET C56 102 1.794 2.620 2.257 - 3TET C57 103 1.892 2.432 2.579 - 3TET C58 104 1.921 2.480 2.702 - 3TET C59 105 1.976 2.403 2.805 - 3TET C60 106 2.011 2.274 2.773 - 3TET C61 107 1.986 2.221 2.648 - 3TET C62 108 1.922 2.299 2.550 - 3TET C63 109 2.010 2.074 2.628 - 3TET N3 110 2.118 2.060 2.526 - 3TET C64 111 1.880 1.996 2.597 - 3TET C65 112 2.107 2.447 2.370 - 3TET C66 113 2.219 2.388 2.311 - 3TET H39 114 2.114 2.346 1.990 - 3TET H40 115 1.916 2.457 2.090 - 3TET H41 116 1.666 2.571 2.618 - 3TET H42 117 1.460 2.836 2.337 - 3TET H43 118 1.589 2.909 2.440 - 3TET H44 119 1.421 2.901 2.500 - 3TET H45 120 1.633 2.749 2.235 - 3TET H46 121 1.827 2.625 2.155 - 3TET H47 122 1.880 2.578 2.725 - 3TET H48 123 1.990 2.446 2.904 - 3TET H49 124 2.059 2.211 2.847 - 3TET H50 125 1.903 2.259 2.451 - 3TET H51 126 2.045 2.033 2.722 - 3TET H52 127 2.093 2.089 2.431 - 3TET H53 128 1.810 2.001 2.681 - 3TET H54 129 1.913 1.894 2.578 - 3TET H55 130 1.833 2.035 2.506 - 3TET H56 131 2.116 2.474 2.474 - 3TET H57 132 2.305 2.374 2.376 - 4TET C67 133 2.235 1.993 2.561 - 4TET O7 134 2.263 1.967 2.674 - 4TET C68 135 2.323 1.943 2.448 - 4TET C69 136 2.297 1.972 2.317 - 4TET C70 137 2.366 1.915 2.210 - 4TET C71 138 2.473 1.830 2.231 - 4TET C72 139 2.538 1.762 2.112 - 4TET C73 140 2.682 1.761 2.090 - 4TET C74 141 2.735 1.680 1.985 - 4TET C75 142 2.642 1.616 1.895 - 4TET O8 143 2.698 1.544 1.786 - 4TET C76 144 2.616 1.533 1.668 - 4TET C77 145 2.505 1.624 1.916 - 4TET C78 146 2.450 1.698 2.017 - 4TET C79 147 2.783 1.839 2.170 - 4TET C80 148 2.907 1.788 2.212 - 4TET C81 149 3.006 1.862 2.285 - 4TET C82 150 2.970 1.990 2.319 - 4TET C83 151 2.849 2.049 2.278 - 4TET C84 152 2.757 1.974 2.203 - 4TET C85 153 2.823 2.194 2.330 - 4TET N4 154 2.690 2.199 2.394 - 4TET C86 155 2.842 2.283 2.213 - 4TET C87 156 2.506 1.801 2.365 - 4TET C88 157 2.434 1.860 2.469 - 4TET H58 158 2.222 2.045 2.287 - 4TET H59 159 2.345 1.944 2.107 - 4TET H60 160 2.843 1.676 1.979 - 4TET H61 161 2.591 1.633 1.630 - 4TET H62 162 2.524 1.481 1.697 - 4TET H63 163 2.659 1.475 1.585 - 4TET H64 164 2.428 1.571 1.859 - 4TET H65 165 2.342 1.697 2.025 - 4TET H66 166 2.932 1.685 2.188 - 4TET H67 167 3.098 1.821 2.328 - 4TET H68 168 3.039 2.050 2.378 - 4TET H69 169 2.668 2.024 2.166 - 4TET H70 170 2.897 2.229 2.402 - 4TET H71 171 2.611 2.224 2.335 - 4TET H72 172 2.763 2.257 2.142 - 4TET H73 173 2.942 2.284 2.170 - 4TET H74 174 2.824 2.387 2.241 - 4TET H75 175 2.593 1.741 2.389 - 4TET H76 176 2.465 1.842 2.571 - 5CAP C89 177 2.008 2.645 1.765 - 5CAP O9 178 1.893 2.568 1.797 - 5CAP H77 179 2.041 2.702 1.853 - 5CAP H78 180 1.994 2.711 1.679 - 5CAP H79 181 2.088 2.576 1.738 - 6CAP C90 182 2.578 2.423 2.728 - 6CAP C91 183 2.509 2.291 2.698 - 6CAP C92 184 2.359 2.322 2.695 - 6CAP C93 185 2.532 2.190 2.814 - 6CAP O10 186 2.541 2.232 2.570 - 6CAP C94 187 2.666 2.217 2.533 - 6CAP O11 188 2.764 2.214 2.608 - 6CAP H80 189 2.528 2.503 2.672 - 6CAP H81 190 2.683 2.416 2.697 - 6CAP H82 191 2.567 2.452 2.833 - 6CAP H83 192 2.301 2.230 2.708 - 6CAP H84 193 2.326 2.378 2.606 - 6CAP H85 194 2.332 2.384 2.779 - 6CAP H86 195 2.639 2.171 2.833 - 6CAP H87 196 2.490 2.237 2.902 - 6CAP H88 197 2.476 2.099 2.793 - 4.32465 4.32465 4.32465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 273000.0 - 197 - 1TET C1 1 1.906 2.468 1.759 - 1TET O1 2 1.961 2.397 1.675 - 1TET C2 3 1.769 2.445 1.796 - 1TET C3 4 1.688 2.352 1.721 - 1TET C4 5 1.563 2.317 1.768 - 1TET C5 6 1.495 2.385 1.867 - 1TET C6 7 1.355 2.361 1.899 - 1TET C7 8 1.311 2.330 2.030 - 1TET C8 9 1.179 2.299 2.049 - 1TET C9 10 1.083 2.311 1.949 - 1TET O2 11 0.950 2.293 1.991 - 1TET C10 12 0.846 2.359 1.917 - 1TET C11 13 1.124 2.355 1.826 - 1TET C12 14 1.261 2.367 1.792 - 1TET C13 15 1.403 2.310 2.144 - 1TET C14 16 1.380 2.374 2.261 - 1TET C15 17 1.462 2.354 2.379 - 1TET C16 18 1.568 2.265 2.361 - 1TET C17 19 1.593 2.193 2.243 - 1TET C18 20 1.512 2.218 2.136 - 1TET C19 21 1.697 2.082 2.237 - 1TET N1 22 1.778 2.075 2.115 - 1TET C20 23 1.628 1.949 2.257 - 1TET C21 24 1.570 2.483 1.938 - 1TET C22 25 1.706 2.508 1.906 - 1TET H1 26 1.722 2.308 1.627 - 1TET H2 27 1.506 2.240 1.715 - 1TET H3 28 1.151 2.267 2.150 - 1TET H4 29 0.875 2.460 1.890 - 1TET H5 30 0.755 2.374 1.976 - 1TET H6 31 0.823 2.300 1.829 - 1TET H7 32 1.046 2.364 1.750 - 1TET H8 33 1.290 2.404 1.694 - 1TET H9 34 1.300 2.446 2.269 - 1TET H10 35 1.452 2.412 2.469 - 1TET H11 36 1.626 2.236 2.449 - 1TET H12 37 1.525 2.162 2.044 - 1TET H13 38 1.764 2.103 2.322 - 1TET H14 39 1.730 2.093 2.026 - 1TET H15 40 1.574 1.928 2.164 - 1TET H16 41 1.559 1.950 2.341 - 1TET H17 42 1.695 1.863 2.265 - 1TET H18 43 1.522 2.531 2.022 - 1TET H19 44 1.764 2.582 1.961 - 2TET C23 45 1.903 2.024 2.105 - 2TET O3 46 1.962 1.987 2.205 - 2TET C24 47 1.971 2.020 1.966 - 2TET C25 48 1.919 2.098 1.860 - 2TET C26 49 1.961 2.073 1.732 - 2TET C27 50 2.070 1.982 1.700 - 2TET C28 51 2.117 1.957 1.562 - 2TET C29 52 2.251 1.949 1.519 - 2TET C30 53 2.284 1.927 1.386 - 2TET C31 54 2.181 1.911 1.288 - 2TET O4 55 2.195 1.902 1.153 - 2TET C32 56 2.332 1.877 1.110 - 2TET C33 57 2.048 1.920 1.329 - 2TET C34 58 2.018 1.939 1.464 - 2TET C35 59 2.356 1.978 1.615 - 2TET C36 60 2.464 1.891 1.614 - 2TET C37 61 2.564 1.898 1.708 - 2TET C38 62 2.567 2.010 1.798 - 2TET C39 63 2.465 2.104 1.794 - 2TET C40 64 2.358 2.085 1.698 - 2TET C41 65 2.471 2.230 1.884 - 2TET N2 66 2.349 2.246 1.963 - 2TET C42 67 2.480 2.357 1.796 - 2TET C43 68 2.115 1.898 1.807 - 2TET C44 69 2.070 1.929 1.942 - 2TET H20 70 1.832 2.161 1.874 - 2TET H21 71 1.919 2.128 1.647 - 2TET H22 72 2.389 1.923 1.359 - 2TET H23 73 2.377 1.803 1.178 - 2TET H24 74 2.394 1.966 1.121 - 2TET H25 75 2.336 1.848 1.005 - 2TET H26 76 1.966 1.935 1.260 - 2TET H27 77 1.915 1.936 1.496 - 2TET H28 78 2.474 1.810 1.543 - 2TET H29 79 2.647 1.828 1.705 - 2TET H30 80 2.651 2.026 1.865 - 2TET H31 81 2.278 2.159 1.693 - 2TET H32 82 2.564 2.231 1.942 - 2TET H33 83 2.260 2.258 1.915 - 2TET H34 84 2.385 2.368 1.742 - 2TET H35 85 2.569 2.351 1.732 - 2TET H36 86 2.487 2.443 1.863 - 2TET H37 87 2.182 1.817 1.783 - 2TET H38 88 2.118 1.855 2.005 - 3TET C45 89 2.341 2.237 2.103 - 3TET O5 90 2.440 2.214 2.171 - 3TET C46 91 2.214 2.286 2.171 - 3TET C47 92 2.089 2.317 2.099 - 3TET C48 93 1.980 2.371 2.171 - 3TET C49 94 1.990 2.407 2.308 - 3TET C50 95 1.879 2.481 2.380 - 3TET C51 96 1.834 2.449 2.514 - 3TET C52 97 1.728 2.523 2.566 - 3TET C53 98 1.662 2.624 2.505 - 3TET O6 99 1.558 2.689 2.571 - 3TET C54 100 1.487 2.801 2.518 - 3TET C55 101 1.708 2.658 2.373 - 3TET C56 102 1.804 2.585 2.313 - 3TET C57 103 1.894 2.343 2.601 - 3TET C58 104 1.918 2.373 2.739 - 3TET C59 105 1.963 2.273 2.821 - 3TET C60 106 1.986 2.145 2.773 - 3TET C61 107 1.957 2.114 2.639 - 3TET C62 108 1.921 2.213 2.552 - 3TET C63 109 1.983 1.972 2.598 - 3TET N3 110 2.094 1.986 2.503 - 3TET C64 111 1.862 1.898 2.533 - 3TET C65 112 2.117 2.392 2.371 - 3TET C66 113 2.216 2.319 2.304 - 3TET H39 114 2.087 2.296 1.993 - 3TET H40 115 1.887 2.382 2.117 - 3TET H41 116 1.688 2.504 2.664 - 3TET H42 117 1.410 2.836 2.588 - 3TET H43 118 1.444 2.782 2.420 - 3TET H44 119 1.557 2.885 2.506 - 3TET H45 120 1.663 2.742 2.320 - 3TET H46 121 1.833 2.610 2.212 - 3TET H47 122 1.905 2.475 2.771 - 3TET H48 123 1.990 2.305 2.922 - 3TET H49 124 2.022 2.064 2.836 - 3TET H50 125 1.909 2.192 2.445 - 3TET H51 126 2.010 1.911 2.685 - 3TET H52 127 2.076 2.004 2.404 - 3TET H53 128 1.891 1.827 2.457 - 3TET H54 129 1.793 1.972 2.492 - 3TET H55 130 1.804 1.841 2.607 - 3TET H56 131 2.131 2.422 2.474 - 3TET H57 132 2.306 2.292 2.358 - 4TET C67 133 2.225 1.960 2.534 - 4TET O7 134 2.263 1.941 2.647 - 4TET C68 135 2.324 1.947 2.428 - 4TET C69 136 2.294 1.957 2.289 - 4TET C70 137 2.384 1.915 2.194 - 4TET C71 138 2.512 1.863 2.225 - 4TET C72 139 2.596 1.799 2.119 - 4TET C73 140 2.730 1.831 2.087 - 4TET C74 141 2.785 1.766 1.977 - 4TET C75 142 2.724 1.667 1.900 - 4TET O8 143 2.781 1.587 1.800 - 4TET C76 144 2.925 1.562 1.818 - 4TET C77 145 2.590 1.644 1.925 - 4TET C78 146 2.528 1.713 2.030 - 4TET C79 147 2.814 1.922 2.163 - 4TET C80 148 2.957 1.905 2.176 - 4TET C81 149 3.041 1.991 2.243 - 4TET C82 150 2.984 2.107 2.288 - 4TET C83 151 2.853 2.139 2.261 - 4TET C84 152 2.769 2.051 2.197 - 4TET C85 153 2.804 2.267 2.308 - 4TET N4 154 2.678 2.257 2.379 - 4TET C86 155 2.780 2.356 2.190 - 4TET C87 156 2.558 1.875 2.358 - 4TET C88 157 2.460 1.913 2.459 - 4TET H58 158 2.203 2.002 2.250 - 4TET H59 159 2.362 1.913 2.088 - 4TET H60 160 2.884 1.796 1.943 - 4TET H61 161 2.964 1.511 1.730 - 4TET H62 162 2.945 1.499 1.906 - 4TET H63 163 2.983 1.654 1.823 - 4TET H64 164 2.541 1.563 1.871 - 4TET H65 165 2.421 1.699 2.045 - 4TET H66 166 3.003 1.814 2.139 - 4TET H67 167 3.148 1.971 2.245 - 4TET H68 168 3.045 2.188 2.325 - 4TET H69 169 2.665 2.082 2.185 - 4TET H70 170 2.876 2.323 2.369 - 4TET H71 171 2.590 2.272 2.330 - 4TET H72 172 2.730 2.306 2.106 - 4TET H73 173 2.874 2.399 2.156 - 4TET H74 174 2.724 2.445 2.221 - 4TET H75 175 2.658 1.843 2.380 - 4TET H76 176 2.493 1.903 2.563 - 5CAP C89 177 2.098 2.590 1.790 - 5CAP O9 178 1.963 2.567 1.831 - 5CAP H77 179 2.143 2.674 1.846 - 5CAP H78 180 2.105 2.615 1.684 - 5CAP H79 181 2.166 2.505 1.803 - 6CAP C90 182 2.530 2.415 2.753 - 6CAP C91 183 2.480 2.286 2.685 - 6CAP C92 184 2.324 2.306 2.665 - 6CAP C93 185 2.501 2.169 2.775 - 6CAP O10 186 2.529 2.262 2.550 - 6CAP C94 187 2.658 2.251 2.517 - 6CAP O11 188 2.750 2.237 2.596 - 6CAP H80 189 2.638 2.404 2.774 - 6CAP H81 190 2.471 2.428 2.845 - 6CAP H82 191 2.507 2.505 2.696 - 6CAP H83 192 2.312 2.406 2.623 - 6CAP H84 193 2.265 2.293 2.756 - 6CAP H85 194 2.286 2.228 2.597 - 6CAP H86 195 2.603 2.161 2.812 - 6CAP H87 196 2.432 2.184 2.859 - 6CAP H88 197 2.478 2.074 2.723 - 4.30924 4.30924 4.30924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 273400.0 - 197 - 1TET C1 1 1.974 2.488 1.867 - 1TET O1 2 2.053 2.396 1.834 - 1TET C2 3 1.836 2.455 1.866 - 1TET C3 4 1.783 2.372 1.765 - 1TET C4 5 1.646 2.345 1.761 - 1TET C5 6 1.562 2.393 1.867 - 1TET C6 7 1.419 2.365 1.861 - 1TET C7 8 1.345 2.337 1.979 - 1TET C8 9 1.208 2.314 1.967 - 1TET C9 10 1.136 2.318 1.852 - 1TET O2 11 1.005 2.294 1.846 - 1TET C10 12 0.940 2.281 1.716 - 1TET C11 13 1.210 2.349 1.734 - 1TET C12 14 1.350 2.380 1.742 - 1TET C13 15 1.408 2.306 2.109 - 1TET C14 16 1.374 2.385 2.219 - 1TET C15 17 1.438 2.358 2.342 - 1TET C16 18 1.543 2.265 2.353 - 1TET C17 19 1.580 2.191 2.245 - 1TET C18 20 1.514 2.215 2.122 - 1TET C19 21 1.685 2.087 2.269 - 1TET N1 22 1.756 2.076 2.141 - 1TET C20 23 1.624 1.950 2.305 - 1TET C21 24 1.609 2.480 1.959 - 1TET C22 25 1.748 2.513 1.960 - 1TET H1 26 1.850 2.328 1.693 - 1TET H2 27 1.592 2.296 1.681 - 1TET H3 28 1.153 2.292 2.056 - 1TET H4 29 0.992 2.209 1.650 - 1TET H5 30 0.937 2.377 1.663 - 1TET H6 31 0.836 2.249 1.725 - 1TET H7 32 1.159 2.347 1.638 - 1TET H8 33 1.402 2.395 1.649 - 1TET H9 34 1.293 2.456 2.225 - 1TET H10 35 1.399 2.410 2.430 - 1TET H11 36 1.587 2.243 2.449 - 1TET H12 37 1.549 2.150 2.043 - 1TET H13 38 1.755 2.119 2.348 - 1TET H14 39 1.713 2.108 2.055 - 1TET H15 40 1.538 1.932 2.239 - 1TET H16 41 1.603 1.951 2.412 - 1TET H17 42 1.696 1.870 2.285 - 1TET H18 43 1.545 2.521 2.037 - 1TET H19 44 1.781 2.579 2.039 - 2TET C23 45 1.889 2.025 2.130 - 2TET O3 46 1.958 1.993 2.227 - 2TET C24 47 1.950 2.007 1.987 - 2TET C25 48 1.887 2.061 1.868 - 2TET C26 49 1.950 2.047 1.743 - 2TET C27 50 2.063 1.968 1.730 - 2TET C28 51 2.115 1.944 1.597 - 2TET C29 52 2.251 1.968 1.559 - 2TET C30 53 2.286 1.940 1.421 - 2TET C31 54 2.188 1.911 1.327 - 2TET O4 55 2.208 1.897 1.191 - 2TET C32 56 2.271 1.772 1.153 - 2TET C33 57 2.054 1.896 1.362 - 2TET C34 58 2.016 1.908 1.496 - 2TET C35 59 2.351 2.015 1.649 - 2TET C36 60 2.477 1.950 1.657 - 2TET C37 61 2.576 1.991 1.750 - 2TET C38 62 2.559 2.099 1.830 - 2TET C39 63 2.440 2.175 1.814 - 2TET C40 64 2.335 2.130 1.732 - 2TET C41 65 2.433 2.305 1.893 - 2TET N2 66 2.316 2.309 1.976 - 2TET C42 67 2.413 2.415 1.793 - 2TET C43 68 2.124 1.918 1.840 - 2TET C44 69 2.065 1.931 1.968 - 2TET H20 70 1.797 2.121 1.873 - 2TET H21 71 1.900 2.095 1.659 - 2TET H22 72 2.389 1.950 1.386 - 2TET H23 73 2.229 1.684 1.204 - 2TET H24 74 2.378 1.779 1.171 - 2TET H25 75 2.264 1.759 1.045 - 2TET H26 76 1.979 1.880 1.285 - 2TET H27 77 1.912 1.891 1.518 - 2TET H28 78 2.489 1.852 1.612 - 2TET H29 79 2.665 1.929 1.756 - 2TET H30 80 2.639 2.125 1.897 - 2TET H31 81 2.240 2.183 1.734 - 2TET H32 82 2.522 2.328 1.953 - 2TET H33 83 2.231 2.337 1.927 - 2TET H34 84 2.328 2.387 1.729 - 2TET H35 85 2.500 2.431 1.728 - 2TET H36 86 2.396 2.512 1.840 - 2TET H37 87 2.216 1.863 1.833 - 2TET H38 88 2.111 1.881 2.052 - 3TET C45 89 2.317 2.306 2.112 - 3TET O5 90 2.425 2.282 2.173 - 3TET C46 91 2.196 2.340 2.191 - 3TET C47 92 2.063 2.334 2.144 - 3TET C48 93 1.953 2.377 2.221 - 3TET C49 94 1.971 2.421 2.353 - 3TET C50 95 1.861 2.478 2.428 - 3TET C51 96 1.822 2.438 2.558 - 3TET C52 97 1.708 2.502 2.620 - 3TET C53 98 1.636 2.603 2.558 - 3TET O6 99 1.537 2.658 2.637 - 3TET C54 100 1.457 2.762 2.576 - 3TET C55 101 1.676 2.645 2.425 - 3TET C56 102 1.787 2.582 2.364 - 3TET C57 103 1.894 2.337 2.637 - 3TET C58 104 1.918 2.359 2.776 - 3TET C59 105 1.971 2.253 2.861 - 3TET C60 106 2.004 2.135 2.796 - 3TET C61 107 1.990 2.114 2.659 - 3TET C62 108 1.927 2.212 2.584 - 3TET C63 109 2.031 1.980 2.599 - 3TET N3 110 2.131 2.000 2.495 - 3TET C64 111 1.907 1.910 2.546 - 3TET C65 112 2.104 2.425 2.403 - 3TET C66 113 2.214 2.390 2.320 - 3TET H39 114 2.050 2.294 2.044 - 3TET H40 115 1.856 2.379 2.174 - 3TET H41 116 1.692 2.466 2.721 - 3TET H42 117 1.401 2.722 2.492 - 3TET H43 118 1.511 2.853 2.550 - 3TET H44 119 1.376 2.780 2.646 - 3TET H45 120 1.613 2.711 2.367 - 3TET H46 121 1.822 2.619 2.268 - 3TET H47 122 1.893 2.453 2.824 - 3TET H48 123 1.980 2.269 2.968 - 3TET H49 124 2.048 2.055 2.852 - 3TET H50 125 1.903 2.196 2.479 - 3TET H51 126 2.082 1.917 2.673 - 3TET H52 127 2.095 2.004 2.400 - 3TET H53 128 1.840 1.882 2.629 - 3TET H54 129 1.942 1.821 2.492 - 3TET H55 130 1.843 1.971 2.482 - 3TET H56 131 2.116 2.459 2.506 - 3TET H57 132 2.317 2.397 2.356 - 4TET C67 133 2.264 1.953 2.513 - 4TET O7 134 2.313 1.917 2.620 - 4TET C68 135 2.342 1.919 2.394 - 4TET C69 136 2.307 1.972 2.264 - 4TET C70 137 2.373 1.931 2.147 - 4TET C71 138 2.476 1.839 2.156 - 4TET C72 139 2.553 1.788 2.044 - 4TET C73 140 2.692 1.810 2.028 - 4TET C74 141 2.760 1.750 1.918 - 4TET C75 142 2.696 1.666 1.828 - 4TET O8 143 2.760 1.602 1.725 - 4TET C76 144 2.895 1.561 1.751 - 4TET C77 145 2.558 1.648 1.841 - 4TET C78 146 2.490 1.708 1.946 - 4TET C79 147 2.777 1.895 2.112 - 4TET C80 148 2.908 1.856 2.148 - 4TET C81 149 2.986 1.937 2.234 - 4TET C82 150 2.941 2.061 2.276 - 4TET C83 151 2.811 2.104 2.234 - 4TET C84 152 2.730 2.020 2.164 - 4TET C85 153 2.770 2.248 2.272 - 4TET N4 154 2.646 2.252 2.352 - 4TET C86 155 2.744 2.315 2.143 - 4TET C87 156 2.523 1.801 2.286 - 4TET C88 157 2.453 1.839 2.397 - 4TET H58 158 2.220 2.037 2.263 - 4TET H59 159 2.357 1.980 2.051 - 4TET H60 160 2.865 1.779 1.915 - 4TET H61 161 2.898 1.530 1.856 - 4TET H62 162 2.964 1.643 1.729 - 4TET H63 163 2.922 1.473 1.691 - 4TET H64 164 2.501 1.599 1.763 - 4TET H65 165 2.385 1.698 1.968 - 4TET H66 166 2.946 1.759 2.115 - 4TET H67 167 3.086 1.903 2.260 - 4TET H68 168 2.997 2.121 2.347 - 4TET H69 169 2.633 2.061 2.135 - 4TET H70 170 2.850 2.298 2.325 - 4TET H71 171 2.555 2.256 2.304 - 4TET H72 172 2.663 2.269 2.084 - 4TET H73 173 2.834 2.322 2.081 - 4TET H74 174 2.716 2.420 2.151 - 4TET H75 175 2.613 1.742 2.301 - 4TET H76 176 2.500 1.810 2.490 - 5CAP C89 177 2.153 2.625 1.916 - 5CAP O9 178 2.014 2.605 1.912 - 5CAP H77 179 2.195 2.604 1.816 - 5CAP H78 180 2.213 2.561 1.982 - 5CAP H79 181 2.171 2.728 1.945 - 6CAP C90 182 2.549 2.449 2.690 - 6CAP C91 183 2.488 2.304 2.666 - 6CAP C92 184 2.336 2.304 2.679 - 6CAP C93 185 2.537 2.218 2.782 - 6CAP O10 186 2.516 2.244 2.542 - 6CAP C94 187 2.637 2.261 2.492 - 6CAP O11 188 2.737 2.258 2.556 - 6CAP H80 189 2.656 2.442 2.710 - 6CAP H81 190 2.497 2.496 2.775 - 6CAP H82 191 2.533 2.510 2.601 - 6CAP H83 192 2.304 2.300 2.784 - 6CAP H84 193 2.296 2.212 2.635 - 6CAP H85 194 2.302 2.398 2.636 - 6CAP H86 195 2.506 2.260 2.877 - 6CAP H87 196 2.490 2.121 2.762 - 6CAP H88 197 2.646 2.211 2.779 - 4.30079 4.30079 4.30079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274400.0 - 197 - 1TET C1 1 1.994 2.506 1.844 - 1TET O1 2 2.070 2.419 1.798 - 1TET C2 3 1.854 2.472 1.858 - 1TET C3 4 1.793 2.372 1.771 - 1TET C4 5 1.657 2.346 1.770 - 1TET C5 6 1.581 2.417 1.866 - 1TET C6 7 1.434 2.408 1.857 - 1TET C7 8 1.360 2.382 1.974 - 1TET C8 9 1.215 2.383 1.959 - 1TET C9 10 1.154 2.393 1.832 - 1TET O2 11 1.020 2.390 1.824 - 1TET C10 12 0.962 2.298 1.726 - 1TET C11 13 1.232 2.417 1.722 - 1TET C12 14 1.371 2.422 1.733 - 1TET C13 15 1.414 2.333 2.102 - 1TET C14 16 1.373 2.394 2.221 - 1TET C15 17 1.426 2.351 2.345 - 1TET C16 18 1.526 2.251 2.348 - 1TET C17 19 1.574 2.194 2.229 - 1TET C18 20 1.517 2.238 2.108 - 1TET C19 21 1.676 2.077 2.236 - 1TET N1 22 1.771 2.091 2.122 - 1TET C20 23 1.599 1.950 2.229 - 1TET C21 24 1.638 2.504 1.959 - 1TET C22 25 1.766 2.537 1.950 - 1TET H1 26 1.860 2.313 1.710 - 1TET H2 27 1.618 2.270 1.705 - 1TET H3 28 1.151 2.370 2.045 - 1TET H4 29 0.988 2.321 1.622 - 1TET H5 30 0.852 2.297 1.732 - 1TET H6 31 0.987 2.199 1.766 - 1TET H7 32 1.199 2.419 1.619 - 1TET H8 33 1.425 2.430 1.639 - 1TET H9 34 1.297 2.472 2.228 - 1TET H10 35 1.399 2.400 2.438 - 1TET H11 36 1.571 2.215 2.440 - 1TET H12 37 1.549 2.198 2.012 - 1TET H13 38 1.728 2.074 2.332 - 1TET H14 39 1.727 2.130 2.038 - 1TET H15 40 1.660 1.863 2.256 - 1TET H16 41 1.556 1.925 2.131 - 1TET H17 42 1.513 1.951 2.296 - 1TET H18 43 1.574 2.546 2.036 - 1TET H19 44 1.806 2.612 2.017 - 2TET C23 45 1.889 2.019 2.113 - 2TET O3 46 1.935 1.970 2.214 - 2TET C24 47 1.946 1.985 1.975 - 2TET C25 48 1.882 2.039 1.865 - 2TET C26 49 1.942 2.020 1.745 - 2TET C27 50 2.046 1.931 1.728 - 2TET C28 51 2.108 1.906 1.590 - 2TET C29 52 2.245 1.924 1.565 - 2TET C30 53 2.282 1.906 1.429 - 2TET C31 54 2.188 1.873 1.331 - 2TET O4 55 2.215 1.842 1.198 - 2TET C32 56 2.329 1.914 1.145 - 2TET C33 57 2.060 1.856 1.369 - 2TET C34 58 2.017 1.874 1.497 - 2TET C35 59 2.349 1.979 1.652 - 2TET C36 60 2.469 1.905 1.663 - 2TET C37 61 2.576 1.951 1.744 - 2TET C38 62 2.560 2.073 1.813 - 2TET C39 63 2.443 2.152 1.800 - 2TET C40 64 2.331 2.102 1.724 - 2TET C41 65 2.422 2.283 1.876 - 2TET N2 66 2.303 2.283 1.966 - 2TET C42 67 2.413 2.408 1.788 - 2TET C43 68 2.116 1.871 1.833 - 2TET C44 69 2.060 1.892 1.961 - 2TET H20 70 1.792 2.100 1.868 - 2TET H21 71 1.912 2.073 1.655 - 2TET H22 72 2.384 1.924 1.399 - 2TET H23 73 2.315 2.020 1.165 - 2TET H24 74 2.339 1.899 1.037 - 2TET H25 75 2.423 1.876 1.188 - 2TET H26 76 1.984 1.830 1.295 - 2TET H27 77 1.916 1.856 1.532 - 2TET H28 78 2.486 1.813 1.610 - 2TET H29 79 2.666 1.891 1.744 - 2TET H30 80 2.648 2.103 1.868 - 2TET H31 81 2.233 2.149 1.725 - 2TET H32 82 2.514 2.299 1.933 - 2TET H33 83 2.216 2.284 1.913 - 2TET H34 84 2.325 2.401 1.723 - 2TET H35 85 2.504 2.416 1.728 - 2TET H36 86 2.401 2.501 1.845 - 2TET H37 87 2.207 1.814 1.824 - 2TET H38 88 2.105 1.844 2.047 - 3TET C45 89 2.310 2.288 2.105 - 3TET O5 90 2.422 2.287 2.156 - 3TET C46 91 2.192 2.320 2.187 - 3TET C47 92 2.066 2.317 2.137 - 3TET C48 93 1.957 2.359 2.214 - 3TET C49 94 1.974 2.406 2.345 - 3TET C50 95 1.856 2.462 2.418 - 3TET C51 96 1.820 2.418 2.548 - 3TET C52 97 1.705 2.468 2.604 - 3TET C53 98 1.623 2.558 2.538 - 3TET O6 99 1.499 2.609 2.585 - 3TET C54 100 1.446 2.546 2.705 - 3TET C55 101 1.662 2.603 2.417 - 3TET C56 102 1.772 2.556 2.350 - 3TET C57 103 1.898 2.326 2.629 - 3TET C58 104 1.956 2.364 2.750 - 3TET C59 105 2.032 2.279 2.827 - 3TET C60 106 2.058 2.147 2.781 - 3TET C61 107 1.997 2.105 2.665 - 3TET C62 108 1.915 2.193 2.588 - 3TET C63 109 2.010 1.965 2.618 - 3TET N3 110 2.099 1.960 2.501 - 3TET C64 111 1.883 1.895 2.585 - 3TET C65 112 2.103 2.389 2.398 - 3TET C66 113 2.209 2.348 2.325 - 3TET H39 114 2.049 2.286 2.034 - 3TET H40 115 1.858 2.357 2.170 - 3TET H41 116 1.681 2.434 2.704 - 3TET H42 117 1.513 2.573 2.787 - 3TET H43 118 1.434 2.438 2.693 - 3TET H44 119 1.349 2.595 2.724 - 3TET H45 120 1.608 2.684 2.367 - 3TET H46 121 1.792 2.585 2.248 - 3TET H47 122 1.950 2.469 2.778 - 3TET H48 123 2.074 2.326 2.916 - 3TET H49 124 2.117 2.075 2.837 - 3TET H50 125 1.878 2.163 2.491 - 3TET H51 126 2.047 1.900 2.698 - 3TET H52 127 2.062 1.930 2.411 - 3TET H53 128 1.819 1.884 2.673 - 3TET H54 129 1.894 1.794 2.546 - 3TET H55 130 1.835 1.950 2.504 - 3TET H56 131 2.111 2.427 2.499 - 3TET H57 132 2.301 2.337 2.382 - 4TET C67 133 2.232 1.940 2.521 - 4TET O7 134 2.280 1.954 2.635 - 4TET C68 135 2.317 1.911 2.401 - 4TET C69 136 2.285 1.964 2.273 - 4TET C70 137 2.373 1.934 2.166 - 4TET C71 138 2.486 1.851 2.183 - 4TET C72 139 2.563 1.800 2.065 - 4TET C73 140 2.704 1.810 2.061 - 4TET C74 141 2.773 1.722 1.977 - 4TET C75 142 2.709 1.656 1.880 - 4TET O8 143 2.793 1.585 1.795 - 4TET C76 144 2.740 1.477 1.715 - 4TET C77 145 2.570 1.659 1.873 - 4TET C78 146 2.501 1.727 1.973 - 4TET C79 147 2.790 1.908 2.145 - 4TET C80 148 2.910 1.875 2.201 - 4TET C81 149 2.976 1.962 2.284 - 4TET C82 150 2.934 2.091 2.303 - 4TET C83 151 2.816 2.132 2.241 - 4TET C84 152 2.740 2.036 2.165 - 4TET C85 153 2.771 2.272 2.261 - 4TET N4 154 2.652 2.282 2.342 - 4TET C86 155 2.747 2.330 2.121 - 4TET C87 156 2.517 1.811 2.313 - 4TET C88 157 2.436 1.842 2.421 - 4TET H58 158 2.202 2.029 2.250 - 4TET H59 159 2.343 1.961 2.066 - 4TET H60 160 2.881 1.720 1.992 - 4TET H61 161 2.824 1.410 1.687 - 4TET H62 162 2.685 1.502 1.624 - 4TET H63 163 2.670 1.417 1.773 - 4TET H64 164 2.517 1.613 1.789 - 4TET H65 165 2.393 1.717 1.971 - 4TET H66 166 2.948 1.773 2.195 - 4TET H67 167 3.068 1.944 2.340 - 4TET H68 168 2.997 2.160 2.358 - 4TET H69 169 2.641 2.053 2.126 - 4TET H70 170 2.849 2.333 2.308 - 4TET H71 171 2.563 2.279 2.289 - 4TET H72 172 2.692 2.256 2.062 - 4TET H73 173 2.842 2.349 2.070 - 4TET H74 174 2.688 2.422 2.125 - 4TET H75 175 2.608 1.755 2.332 - 4TET H76 176 2.463 1.807 2.521 - 5CAP C89 177 2.181 2.649 1.903 - 5CAP O9 178 2.036 2.630 1.889 - 5CAP H77 179 2.235 2.577 1.965 - 5CAP H78 180 2.207 2.745 1.948 - 5CAP H79 181 2.219 2.642 1.800 - 6CAP C90 182 2.589 2.521 2.687 - 6CAP C91 183 2.505 2.399 2.657 - 6CAP C92 184 2.354 2.432 2.661 - 6CAP C93 185 2.529 2.288 2.764 - 6CAP O10 186 2.529 2.346 2.523 - 6CAP C94 187 2.655 2.309 2.477 - 6CAP O11 188 2.755 2.300 2.535 - 6CAP H80 189 2.565 2.568 2.784 - 6CAP H81 190 2.571 2.593 2.607 - 6CAP H82 191 2.692 2.484 2.687 - 6CAP H83 192 2.290 2.344 2.658 - 6CAP H84 193 2.336 2.503 2.580 - 6CAP H85 194 2.323 2.483 2.753 - 6CAP H86 195 2.628 2.244 2.769 - 6CAP H87 196 2.505 2.324 2.865 - 6CAP H88 197 2.462 2.203 2.745 - 4.31324 4.31324 4.31324 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 275800.0 - 197 - 1TET C1 1 1.933 2.374 1.669 - 1TET O1 2 2.017 2.423 1.746 - 1TET C2 3 1.792 2.373 1.723 - 1TET C3 4 1.693 2.309 1.648 - 1TET C4 5 1.562 2.292 1.691 - 1TET C5 6 1.523 2.347 1.814 - 1TET C6 7 1.382 2.347 1.854 - 1TET C7 8 1.335 2.338 1.986 - 1TET C8 9 1.196 2.324 2.011 - 1TET C9 10 1.104 2.326 1.905 - 1TET O2 11 0.969 2.321 1.939 - 1TET C10 12 0.874 2.314 1.825 - 1TET C11 13 1.151 2.350 1.775 - 1TET C12 14 1.283 2.362 1.755 - 1TET C13 15 1.422 2.332 2.103 - 1TET C14 16 1.419 2.429 2.204 - 1TET C15 17 1.500 2.424 2.315 - 1TET C16 18 1.596 2.322 2.319 - 1TET C17 19 1.601 2.214 2.225 - 1TET C18 20 1.514 2.224 2.117 - 1TET C19 21 1.700 2.102 2.249 - 1TET N1 22 1.776 2.095 2.122 - 1TET C20 23 1.629 1.968 2.283 - 1TET C21 24 1.626 2.412 1.893 - 1TET C22 25 1.761 2.420 1.849 - 1TET H1 26 1.716 2.271 1.548 - 1TET H2 27 1.485 2.244 1.633 - 1TET H3 28 1.171 2.305 2.115 - 1TET H4 29 0.889 2.402 1.762 - 1TET H5 30 0.772 2.309 1.866 - 1TET H6 31 0.888 2.230 1.755 - 1TET H7 32 1.084 2.355 1.690 - 1TET H8 33 1.323 2.378 1.656 - 1TET H9 34 1.340 2.504 2.202 - 1TET H10 35 1.497 2.498 2.394 - 1TET H11 36 1.654 2.314 2.411 - 1TET H12 37 1.508 2.159 2.030 - 1TET H13 38 1.776 2.130 2.323 - 1TET H14 39 1.729 2.142 2.044 - 1TET H15 40 1.698 1.884 2.273 - 1TET H16 41 1.540 1.947 2.223 - 1TET H17 42 1.592 1.966 2.387 - 1TET H18 43 1.599 2.456 1.988 - 1TET H19 44 1.833 2.478 1.905 - 2TET C23 45 1.901 2.043 2.105 - 2TET O3 46 1.963 2.015 2.209 - 2TET C24 47 1.964 2.019 1.977 - 2TET C25 48 1.904 2.060 1.861 - 2TET C26 49 1.956 2.028 1.739 - 2TET C27 50 2.081 1.964 1.725 - 2TET C28 51 2.141 1.949 1.594 - 2TET C29 52 2.273 1.975 1.563 - 2TET C30 53 2.323 1.949 1.435 - 2TET C31 54 2.238 1.897 1.336 - 2TET O4 55 2.276 1.867 1.209 - 2TET C32 56 2.418 1.833 1.193 - 2TET C33 57 2.103 1.865 1.369 - 2TET C34 58 2.052 1.894 1.494 - 2TET C35 59 2.370 2.035 1.667 - 2TET C36 60 2.494 1.974 1.686 - 2TET C37 61 2.584 2.026 1.777 - 2TET C38 62 2.548 2.130 1.862 - 2TET C39 63 2.430 2.204 1.837 - 2TET C40 64 2.342 2.149 1.745 - 2TET C41 65 2.401 2.329 1.907 - 2TET N2 66 2.292 2.314 1.995 - 2TET C42 67 2.378 2.446 1.806 - 2TET C43 68 2.148 1.923 1.843 - 2TET C44 69 2.089 1.951 1.967 - 2TET H20 70 1.811 2.116 1.861 - 2TET H21 71 1.911 2.063 1.646 - 2TET H22 72 2.430 1.965 1.426 - 2TET H23 73 2.478 1.923 1.181 - 2TET H24 74 2.428 1.786 1.095 - 2TET H25 75 2.448 1.769 1.277 - 2TET H26 76 2.033 1.820 1.298 - 2TET H27 77 1.948 1.869 1.509 - 2TET H28 78 2.518 1.880 1.638 - 2TET H29 79 2.683 1.982 1.781 - 2TET H30 80 2.622 2.165 1.932 - 2TET H31 81 2.250 2.207 1.738 - 2TET H32 82 2.494 2.361 1.954 - 2TET H33 83 2.195 2.324 1.965 - 2TET H34 84 2.395 2.539 1.863 - 2TET H35 85 2.277 2.448 1.765 - 2TET H36 86 2.451 2.440 1.726 - 2TET H37 87 2.246 1.878 1.837 - 2TET H38 88 2.150 1.911 2.047 - 3TET C45 89 2.307 2.306 2.135 - 3TET O5 90 2.417 2.291 2.183 - 3TET C46 91 2.198 2.341 2.225 - 3TET C47 92 2.063 2.333 2.176 - 3TET C48 93 1.956 2.378 2.257 - 3TET C49 94 1.978 2.426 2.389 - 3TET C50 95 1.873 2.484 2.470 - 3TET C51 96 1.839 2.435 2.601 - 3TET C52 97 1.742 2.512 2.664 - 3TET C53 98 1.679 2.624 2.609 - 3TET O6 99 1.584 2.680 2.688 - 3TET C54 100 1.526 2.806 2.646 - 3TET C55 101 1.713 2.665 2.480 - 3TET C56 102 1.807 2.594 2.408 - 3TET C57 103 1.896 2.316 2.672 - 3TET C58 104 1.917 2.310 2.816 - 3TET C59 105 1.962 2.194 2.885 - 3TET C60 106 1.986 2.079 2.813 - 3TET C61 107 1.978 2.081 2.677 - 3TET C62 108 1.931 2.197 2.606 - 3TET C63 109 1.997 1.949 2.599 - 3TET N3 110 2.103 1.956 2.501 - 3TET C64 111 1.870 1.897 2.529 - 3TET C65 112 2.109 2.419 2.439 - 3TET C66 113 2.214 2.382 2.359 - 3TET H39 114 2.043 2.304 2.073 - 3TET H40 115 1.852 2.373 2.224 - 3TET H41 116 1.714 2.486 2.766 - 3TET H42 117 1.473 2.795 2.551 - 3TET H43 118 1.596 2.890 2.652 - 3TET H44 119 1.448 2.839 2.715 - 3TET H45 120 1.676 2.753 2.428 - 3TET H46 121 1.835 2.632 2.311 - 3TET H47 122 1.911 2.396 2.881 - 3TET H48 123 1.975 2.193 2.993 - 3TET H49 124 2.017 1.992 2.870 - 3TET H50 125 1.914 2.180 2.501 - 3TET H51 126 2.014 1.871 2.675 - 3TET H52 127 2.076 2.007 2.417 - 3TET H53 128 1.895 1.810 2.467 - 3TET H54 129 1.825 1.971 2.464 - 3TET H55 130 1.795 1.867 2.603 - 3TET H56 131 2.128 2.455 2.539 - 3TET H57 132 2.307 2.370 2.413 - 4TET C67 133 2.232 1.915 2.526 - 4TET O7 134 2.263 1.873 2.639 - 4TET C68 135 2.330 1.914 2.410 - 4TET C69 136 2.303 1.969 2.288 - 4TET C70 137 2.387 1.948 2.177 - 4TET C71 138 2.501 1.868 2.192 - 4TET C72 139 2.572 1.825 2.071 - 4TET C73 140 2.714 1.835 2.063 - 4TET C74 141 2.782 1.784 1.951 - 4TET C75 142 2.715 1.698 1.855 - 4TET O8 143 2.789 1.649 1.756 - 4TET C76 144 2.742 1.557 1.663 - 4TET C77 145 2.574 1.696 1.862 - 4TET C78 146 2.507 1.753 1.969 - 4TET C79 147 2.790 1.913 2.159 - 4TET C80 148 2.921 1.883 2.200 - 4TET C81 149 2.994 1.958 2.289 - 4TET C82 150 2.945 2.084 2.326 - 4TET C83 151 2.823 2.127 2.273 - 4TET C84 152 2.744 2.044 2.195 - 4TET C85 153 2.779 2.274 2.294 - 4TET N4 154 2.654 2.279 2.360 - 4TET C86 155 2.777 2.355 2.170 - 4TET C87 156 2.534 1.814 2.321 - 4TET C88 157 2.451 1.843 2.433 - 4TET H58 158 2.214 2.024 2.261 - 4TET H59 159 2.371 1.993 2.080 - 4TET H60 160 2.887 1.806 1.931 - 4TET H61 161 2.635 1.538 1.653 - 4TET H62 162 2.804 1.469 1.682 - 4TET H63 163 2.775 1.589 1.564 - 4TET H64 164 2.510 1.639 1.794 - 4TET H65 165 2.401 1.733 1.981 - 4TET H66 166 2.958 1.784 2.177 - 4TET H67 167 3.088 1.912 2.319 - 4TET H68 168 3.004 2.145 2.393 - 4TET H69 169 2.649 2.080 2.154 - 4TET H70 170 2.852 2.327 2.356 - 4TET H71 171 2.570 2.271 2.304 - 4TET H72 172 2.758 2.460 2.192 - 4TET H73 173 2.701 2.313 2.103 - 4TET H74 174 2.872 2.355 2.116 - 4TET H75 175 2.623 1.753 2.332 - 4TET H76 176 2.475 1.796 2.528 - 5CAP C89 177 2.080 2.360 1.487 - 5CAP O9 178 1.953 2.327 1.544 - 5CAP H77 179 2.126 2.273 1.438 - 5CAP H78 180 2.157 2.416 1.540 - 5CAP H79 181 2.059 2.434 1.409 - 6CAP C90 182 2.552 2.206 2.777 - 6CAP C91 183 2.490 2.317 2.684 - 6CAP C92 184 2.535 2.467 2.708 - 6CAP C93 185 2.341 2.304 2.713 - 6CAP O10 186 2.512 2.297 2.540 - 6CAP C94 187 2.640 2.280 2.499 - 6CAP O11 188 2.739 2.290 2.561 - 6CAP H80 189 2.542 2.232 2.883 - 6CAP H81 190 2.658 2.186 2.756 - 6CAP H82 191 2.499 2.111 2.762 - 6CAP H83 192 2.491 2.541 2.641 - 6CAP H84 193 2.644 2.477 2.709 - 6CAP H85 194 2.496 2.496 2.806 - 6CAP H86 195 2.327 2.313 2.821 - 6CAP H87 196 2.281 2.383 2.665 - 6CAP H88 197 2.297 2.211 2.677 - 4.32678 4.32678 4.32678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276200.0 - 197 - 1TET C1 1 1.949 2.375 1.696 - 1TET O1 2 2.045 2.396 1.769 - 1TET C2 3 1.816 2.391 1.760 - 1TET C3 4 1.698 2.353 1.689 - 1TET C4 5 1.578 2.368 1.754 - 1TET C5 6 1.558 2.405 1.884 - 1TET C6 7 1.420 2.422 1.940 - 1TET C7 8 1.378 2.388 2.068 - 1TET C8 9 1.251 2.420 2.111 - 1TET C9 10 1.153 2.480 2.032 - 1TET O2 11 1.028 2.489 2.081 - 1TET C10 12 0.930 2.467 1.983 - 1TET C11 13 1.193 2.516 1.900 - 1TET C12 14 1.323 2.494 1.861 - 1TET C13 15 1.472 2.307 2.158 - 1TET C14 16 1.494 2.348 2.292 - 1TET C15 17 1.557 2.273 2.381 - 1TET C16 18 1.604 2.145 2.340 - 1TET C17 19 1.592 2.102 2.208 - 1TET C18 20 1.521 2.186 2.122 - 1TET C19 21 1.639 1.968 2.163 - 1TET N1 22 1.732 1.970 2.053 - 1TET C20 23 1.519 1.884 2.106 - 1TET C21 24 1.676 2.432 1.956 - 1TET C22 25 1.796 2.426 1.897 - 1TET H1 26 1.694 2.315 1.588 - 1TET H2 27 1.492 2.331 1.700 - 1TET H3 28 1.224 2.381 2.208 - 1TET H4 29 0.934 2.541 1.903 - 1TET H5 30 0.829 2.461 2.025 - 1TET H6 31 0.944 2.372 1.932 - 1TET H7 32 1.125 2.562 1.831 - 1TET H8 33 1.349 2.536 1.765 - 1TET H9 34 1.447 2.441 2.324 - 1TET H10 35 1.566 2.308 2.484 - 1TET H11 36 1.652 2.078 2.410 - 1TET H12 37 1.503 2.164 2.017 - 1TET H13 38 1.677 1.910 2.247 - 1TET H14 39 1.692 1.997 1.962 - 1TET H15 40 1.462 1.940 2.032 - 1TET H16 41 1.439 1.857 2.174 - 1TET H17 42 1.561 1.795 2.059 - 1TET H18 43 1.658 2.470 2.056 - 1TET H19 44 1.888 2.456 1.947 - 2TET C23 45 1.869 1.957 2.062 - 2TET O3 46 1.919 1.924 2.167 - 2TET C24 47 1.952 1.963 1.937 - 2TET C25 48 1.898 2.009 1.815 - 2TET C26 49 1.977 1.999 1.699 - 2TET C27 50 2.105 1.944 1.693 - 2TET C28 51 2.173 1.923 1.566 - 2TET C29 52 2.310 1.956 1.540 - 2TET C30 53 2.366 1.931 1.412 - 2TET C31 54 2.301 1.875 1.307 - 2TET O4 55 2.372 1.854 1.195 - 2TET C32 56 2.331 1.734 1.117 - 2TET C33 57 2.166 1.843 1.335 - 2TET C34 58 2.106 1.875 1.455 - 2TET C35 59 2.400 2.011 1.649 - 2TET C36 60 2.521 1.951 1.673 - 2TET C37 61 2.612 2.006 1.768 - 2TET C38 62 2.579 2.125 1.831 - 2TET C39 63 2.455 2.184 1.807 - 2TET C40 64 2.366 2.123 1.721 - 2TET C41 65 2.418 2.305 1.903 - 2TET N2 66 2.295 2.274 1.981 - 2TET C42 67 2.395 2.425 1.823 - 2TET C43 68 2.157 1.906 1.814 - 2TET C44 69 2.086 1.915 1.937 - 2TET H20 70 1.797 2.050 1.809 - 2TET H21 71 1.934 2.035 1.605 - 2TET H22 72 2.471 1.960 1.403 - 2TET H23 73 2.321 1.645 1.180 - 2TET H24 74 2.406 1.715 1.041 - 2TET H25 75 2.241 1.751 1.056 - 2TET H26 76 2.119 1.788 1.255 - 2TET H27 77 2.000 1.849 1.469 - 2TET H28 78 2.556 1.863 1.620 - 2TET H29 79 2.708 1.958 1.785 - 2TET H30 80 2.644 2.162 1.910 - 2TET H31 81 2.269 2.170 1.704 - 2TET H32 82 2.500 2.329 1.971 - 2TET H33 83 2.205 2.312 1.951 - 2TET H34 84 2.305 2.406 1.762 - 2TET H35 85 2.485 2.439 1.764 - 2TET H36 86 2.379 2.516 1.884 - 2TET H37 87 2.254 1.856 1.812 - 2TET H38 88 2.125 1.877 2.031 - 3TET C45 89 2.297 2.269 2.120 - 3TET O5 90 2.409 2.252 2.170 - 3TET C46 91 2.182 2.310 2.203 - 3TET C47 92 2.051 2.306 2.146 - 3TET C48 93 1.941 2.348 2.224 - 3TET C49 94 1.953 2.402 2.358 - 3TET C50 95 1.839 2.458 2.430 - 3TET C51 96 1.811 2.440 2.570 - 3TET C52 97 1.717 2.524 2.634 - 3TET C53 98 1.639 2.614 2.566 - 3TET O6 99 1.552 2.684 2.646 - 3TET C54 100 1.483 2.791 2.582 - 3TET C55 101 1.653 2.631 2.428 - 3TET C56 102 1.755 2.556 2.366 - 3TET C57 103 1.889 2.347 2.649 - 3TET C58 104 1.927 2.381 2.780 - 3TET C59 105 1.994 2.285 2.858 - 3TET C60 106 2.011 2.153 2.805 - 3TET C61 107 1.984 2.124 2.671 - 3TET C62 108 1.924 2.220 2.595 - 3TET C63 109 1.991 1.976 2.614 - 3TET N3 110 2.088 1.972 2.507 - 3TET C64 111 1.860 1.916 2.558 - 3TET C65 112 2.083 2.404 2.406 - 3TET C66 113 2.197 2.358 2.337 - 3TET H39 114 2.038 2.263 2.047 - 3TET H40 115 1.844 2.331 2.175 - 3TET H41 116 1.706 2.517 2.741 - 3TET H42 117 1.430 2.846 2.660 - 3TET H43 118 1.411 2.747 2.512 - 3TET H44 119 1.554 2.853 2.525 - 3TET H45 120 1.590 2.694 2.366 - 3TET H46 121 1.772 2.577 2.260 - 3TET H47 122 1.894 2.477 2.820 - 3TET H48 123 2.023 2.305 2.961 - 3TET H49 124 2.048 2.075 2.873 - 3TET H50 125 1.890 2.194 2.496 - 3TET H51 126 2.037 1.916 2.694 - 3TET H52 127 2.052 1.943 2.416 - 3TET H53 128 1.820 1.957 2.466 - 3TET H54 129 1.782 1.934 2.633 - 3TET H55 130 1.871 1.808 2.546 - 3TET H56 131 2.096 2.441 2.508 - 3TET H57 132 2.294 2.364 2.387 - 4TET C67 133 2.225 1.971 2.519 - 4TET O7 134 2.265 1.984 2.632 - 4TET C68 135 2.326 1.950 2.418 - 4TET C69 136 2.293 1.961 2.281 - 4TET C70 137 2.381 1.921 2.177 - 4TET C71 138 2.504 1.873 2.213 - 4TET C72 139 2.599 1.826 2.103 - 4TET C73 140 2.737 1.860 2.085 - 4TET C74 141 2.815 1.798 1.990 - 4TET C75 142 2.760 1.712 1.896 - 4TET O8 143 2.846 1.663 1.799 - 4TET C76 144 2.800 1.588 1.684 - 4TET C77 145 2.625 1.685 1.905 - 4TET C78 146 2.547 1.745 2.003 - 4TET C79 147 2.809 1.964 2.173 - 4TET C80 148 2.933 1.934 2.226 - 4TET C81 149 2.988 2.031 2.312 - 4TET C82 150 2.931 2.158 2.329 - 4TET C83 151 2.809 2.190 2.267 - 4TET C84 152 2.746 2.087 2.189 - 4TET C85 153 2.745 2.324 2.285 - 4TET N4 154 2.619 2.310 2.356 - 4TET C86 155 2.730 2.395 2.149 - 4TET C87 156 2.546 1.878 2.347 - 4TET C88 157 2.460 1.913 2.448 - 4TET H58 158 2.197 2.005 2.256 - 4TET H59 159 2.352 1.929 2.073 - 4TET H60 160 2.918 1.829 1.976 - 4TET H61 161 2.882 1.542 1.626 - 4TET H62 162 2.755 1.649 1.605 - 4TET H63 163 2.728 1.514 1.719 - 4TET H64 164 2.580 1.621 1.831 - 4TET H65 165 2.441 1.726 2.003 - 4TET H66 166 2.984 1.841 2.205 - 4TET H67 167 3.081 2.009 2.363 - 4TET H68 168 2.976 2.228 2.399 - 4TET H69 169 2.644 2.103 2.152 - 4TET H70 170 2.812 2.390 2.338 - 4TET H71 171 2.530 2.292 2.310 - 4TET H72 172 2.818 2.449 2.114 - 4TET H73 173 2.656 2.475 2.160 - 4TET H74 174 2.696 2.326 2.072 - 4TET H75 175 2.647 1.859 2.382 - 4TET H76 176 2.484 1.910 2.554 - 5CAP C89 177 2.086 2.336 1.508 - 5CAP O9 178 1.958 2.341 1.569 - 5CAP H77 179 2.068 2.365 1.404 - 5CAP H78 180 2.122 2.233 1.512 - 5CAP H79 181 2.159 2.407 1.550 - 6CAP C90 182 2.511 2.178 2.754 - 6CAP C91 183 2.454 2.302 2.686 - 6CAP C92 184 2.503 2.427 2.746 - 6CAP C93 185 2.303 2.312 2.693 - 6CAP O10 186 2.484 2.290 2.545 - 6CAP C94 187 2.608 2.303 2.492 - 6CAP O11 188 2.711 2.316 2.557 - 6CAP H80 189 2.488 2.091 2.692 - 6CAP H81 190 2.468 2.169 2.855 - 6CAP H82 191 2.620 2.183 2.769 - 6CAP H83 192 2.498 2.511 2.674 - 6CAP H84 193 2.607 2.426 2.777 - 6CAP H85 194 2.449 2.460 2.836 - 6CAP H86 195 2.283 2.412 2.654 - 6CAP H87 196 2.255 2.237 2.630 - 6CAP H88 197 2.273 2.302 2.797 - 4.32746 4.32746 4.32746 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 277600.0 - 197 - 1TET C1 1 1.988 2.513 1.836 - 1TET O1 2 2.073 2.428 1.801 - 1TET C2 3 1.848 2.470 1.834 - 1TET C3 4 1.801 2.367 1.750 - 1TET C4 5 1.665 2.334 1.753 - 1TET C5 6 1.578 2.403 1.840 - 1TET C6 7 1.433 2.371 1.844 - 1TET C7 8 1.369 2.338 1.968 - 1TET C8 9 1.228 2.323 1.971 - 1TET C9 10 1.151 2.334 1.855 - 1TET O2 11 1.012 2.306 1.849 - 1TET C10 12 0.953 2.223 1.950 - 1TET C11 13 1.218 2.355 1.732 - 1TET C12 14 1.352 2.377 1.730 - 1TET C13 15 1.440 2.323 2.096 - 1TET C14 16 1.404 2.398 2.212 - 1TET C15 17 1.458 2.368 2.333 - 1TET C16 18 1.558 2.265 2.343 - 1TET C17 19 1.592 2.190 2.233 - 1TET C18 20 1.530 2.217 2.108 - 1TET C19 21 1.695 2.084 2.251 - 1TET N1 22 1.763 2.045 2.128 - 1TET C20 23 1.622 1.960 2.306 - 1TET C21 24 1.630 2.502 1.925 - 1TET C22 25 1.761 2.536 1.917 - 1TET H1 26 1.872 2.321 1.681 - 1TET H2 27 1.627 2.250 1.696 - 1TET H3 28 1.190 2.291 2.067 - 1TET H4 29 1.011 2.131 1.961 - 1TET H5 30 0.850 2.192 1.932 - 1TET H6 31 0.958 2.274 2.047 - 1TET H7 32 1.173 2.355 1.633 - 1TET H8 33 1.399 2.406 1.637 - 1TET H9 34 1.320 2.466 2.205 - 1TET H10 35 1.432 2.430 2.417 - 1TET H11 36 1.611 2.252 2.437 - 1TET H12 37 1.548 2.152 2.023 - 1TET H13 38 1.773 2.118 2.320 - 1TET H14 39 1.716 2.072 2.042 - 1TET H15 40 1.690 1.874 2.311 - 1TET H16 41 1.534 1.938 2.244 - 1TET H17 42 1.592 1.983 2.409 - 1TET H18 43 1.562 2.550 1.994 - 1TET H19 44 1.785 2.618 1.984 - 2TET C23 45 1.892 1.999 2.118 - 2TET O3 46 1.957 1.973 2.218 - 2TET C24 47 1.944 1.979 1.980 - 2TET C25 48 1.874 2.027 1.867 - 2TET C26 49 1.918 2.005 1.739 - 2TET C27 50 2.040 1.941 1.718 - 2TET C28 51 2.092 1.921 1.584 - 2TET C29 52 2.220 1.948 1.545 - 2TET C30 53 2.253 1.923 1.409 - 2TET C31 54 2.155 1.867 1.322 - 2TET O4 55 2.170 1.840 1.186 - 2TET C32 56 2.297 1.840 1.121 - 2TET C33 57 2.036 1.830 1.370 - 2TET C34 58 1.996 1.858 1.498 - 2TET C35 59 2.329 2.000 1.636 - 2TET C36 60 2.443 1.926 1.652 - 2TET C37 61 2.544 1.966 1.735 - 2TET C38 62 2.527 2.082 1.809 - 2TET C39 63 2.415 2.164 1.793 - 2TET C40 64 2.315 2.117 1.709 - 2TET C41 65 2.408 2.295 1.867 - 2TET N2 66 2.288 2.294 1.953 - 2TET C42 67 2.404 2.410 1.765 - 2TET C43 68 2.112 1.897 1.827 - 2TET C44 69 2.063 1.911 1.961 - 2TET H20 70 1.777 2.075 1.871 - 2TET H21 71 1.859 2.038 1.653 - 2TET H22 72 2.352 1.944 1.368 - 2TET H23 73 2.365 1.778 1.181 - 2TET H24 74 2.346 1.939 1.119 - 2TET H25 75 2.292 1.801 1.019 - 2TET H26 76 1.961 1.785 1.304 - 2TET H27 77 1.896 1.846 1.537 - 2TET H28 78 2.445 1.825 1.611 - 2TET H29 79 2.633 1.907 1.754 - 2TET H30 80 2.601 2.116 1.881 - 2TET H31 81 2.230 2.184 1.698 - 2TET H32 82 2.496 2.314 1.928 - 2TET H33 83 2.203 2.340 1.919 - 2TET H34 84 2.402 2.507 1.816 - 2TET H35 85 2.311 2.416 1.708 - 2TET H36 86 2.490 2.411 1.697 - 2TET H37 87 2.209 1.849 1.823 - 2TET H38 88 2.122 1.867 2.042 - 3TET C45 89 2.297 2.283 2.091 - 3TET O5 90 2.403 2.258 2.149 - 3TET C46 91 2.177 2.324 2.171 - 3TET C47 92 2.048 2.315 2.116 - 3TET C48 93 1.936 2.356 2.192 - 3TET C49 94 1.958 2.402 2.324 - 3TET C50 95 1.845 2.467 2.399 - 3TET C51 96 1.809 2.442 2.535 - 3TET C52 97 1.712 2.525 2.590 - 3TET C53 98 1.645 2.621 2.517 - 3TET O6 99 1.562 2.712 2.582 - 3TET C54 100 1.528 2.838 2.521 - 3TET C55 101 1.659 2.628 2.382 - 3TET C56 102 1.767 2.561 2.324 - 3TET C57 103 1.882 2.348 2.623 - 3TET C58 104 1.913 2.374 2.756 - 3TET C59 105 1.976 2.281 2.844 - 3TET C60 106 2.013 2.157 2.790 - 3TET C61 107 1.987 2.129 2.658 - 3TET C62 108 1.911 2.220 2.579 - 3TET C63 109 2.017 1.989 2.604 - 3TET N3 110 2.112 1.985 2.498 - 3TET C64 111 1.889 1.931 2.556 - 3TET C65 112 2.083 2.407 2.377 - 3TET C66 113 2.190 2.357 2.305 - 3TET H39 114 2.040 2.288 2.010 - 3TET H40 115 1.839 2.356 2.144 - 3TET H41 116 1.695 2.514 2.696 - 3TET H42 117 1.433 2.817 2.472 - 3TET H43 118 1.599 2.871 2.444 - 3TET H44 119 1.527 2.907 2.606 - 3TET H45 120 1.593 2.690 2.322 - 3TET H46 121 1.791 2.576 2.219 - 3TET H47 122 1.891 2.475 2.787 - 3TET H48 123 1.993 2.306 2.948 - 3TET H49 124 2.074 2.092 2.853 - 3TET H50 125 1.879 2.190 2.479 - 3TET H51 126 2.048 1.920 2.683 - 3TET H52 127 2.079 1.994 2.402 - 3TET H53 128 1.862 1.981 2.462 - 3TET H54 129 1.799 1.936 2.619 - 3TET H55 130 1.914 1.827 2.533 - 3TET H56 131 2.096 2.451 2.475 - 3TET H57 132 2.286 2.356 2.353 - 4TET C67 133 2.248 1.950 2.517 - 4TET O7 134 2.275 1.924 2.632 - 4TET C68 135 2.342 1.930 2.402 - 4TET C69 136 2.307 1.963 2.274 - 4TET C70 137 2.386 1.918 2.170 - 4TET C71 138 2.506 1.846 2.193 - 4TET C72 139 2.592 1.793 2.082 - 4TET C73 140 2.734 1.807 2.064 - 4TET C74 141 2.803 1.743 1.956 - 4TET C75 142 2.724 1.663 1.870 - 4TET O8 143 2.770 1.606 1.758 - 4TET C76 144 2.914 1.592 1.728 - 4TET C77 145 2.586 1.650 1.881 - 4TET C78 146 2.520 1.720 1.986 - 4TET C79 147 2.809 1.904 2.146 - 4TET C80 148 2.944 1.876 2.185 - 4TET C81 149 3.019 1.965 2.262 - 4TET C82 150 2.969 2.093 2.296 - 4TET C83 151 2.835 2.133 2.260 - 4TET C84 152 2.762 2.036 2.185 - 4TET C85 153 2.774 2.271 2.297 - 4TET N4 154 2.643 2.252 2.363 - 4TET C86 155 2.748 2.349 2.178 - 4TET C87 156 2.544 1.830 2.324 - 4TET C88 157 2.459 1.857 2.427 - 4TET H58 158 2.213 2.008 2.245 - 4TET H59 159 2.351 1.932 2.068 - 4TET H60 160 2.910 1.756 1.946 - 4TET H61 161 2.962 1.690 1.736 - 4TET H62 162 2.914 1.567 1.621 - 4TET H63 163 2.967 1.517 1.787 - 4TET H64 164 2.524 1.609 1.801 - 4TET H65 165 2.413 1.709 2.000 - 4TET H66 166 2.984 1.777 2.167 - 4TET H67 167 3.113 1.927 2.300 - 4TET H68 168 3.019 2.164 2.361 - 4TET H69 169 2.662 2.062 2.155 - 4TET H70 170 2.841 2.326 2.364 - 4TET H71 171 2.564 2.229 2.303 - 4TET H72 172 2.836 2.348 2.112 - 4TET H73 173 2.726 2.452 2.210 - 4TET H74 174 2.668 2.311 2.114 - 4TET H75 175 2.632 1.768 2.336 - 4TET H76 176 2.490 1.824 2.525 - 5CAP C89 177 2.162 2.653 1.905 - 5CAP O9 178 2.021 2.629 1.892 - 5CAP H77 179 2.210 2.688 1.813 - 5CAP H78 180 2.215 2.562 1.935 - 5CAP H79 181 2.181 2.733 1.976 - 6CAP C90 182 2.511 2.403 2.741 - 6CAP C91 183 2.451 2.282 2.666 - 6CAP C92 184 2.300 2.304 2.654 - 6CAP C93 185 2.485 2.162 2.759 - 6CAP O10 186 2.487 2.259 2.531 - 6CAP C94 187 2.621 2.254 2.501 - 6CAP O11 188 2.715 2.278 2.575 - 6CAP H80 189 2.613 2.390 2.775 - 6CAP H81 190 2.444 2.441 2.820 - 6CAP H82 191 2.509 2.483 2.665 - 6CAP H83 192 2.253 2.227 2.593 - 6CAP H84 193 2.272 2.402 2.615 - 6CAP H85 194 2.265 2.298 2.758 - 6CAP H86 195 2.467 2.065 2.712 - 6CAP H87 196 2.591 2.164 2.783 - 6CAP H88 197 2.431 2.167 2.854 - 4.31345 4.31345 4.31345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278800.0 - 197 - 1TET C1 1 1.998 2.540 1.874 - 1TET O1 2 2.093 2.465 1.832 - 1TET C2 3 1.855 2.500 1.854 - 1TET C3 4 1.816 2.401 1.759 - 1TET C4 5 1.687 2.351 1.747 - 1TET C5 6 1.590 2.402 1.834 - 1TET C6 7 1.446 2.352 1.824 - 1TET C7 8 1.379 2.312 1.942 - 1TET C8 9 1.242 2.290 1.929 - 1TET C9 10 1.176 2.297 1.803 - 1TET O2 11 1.041 2.263 1.776 - 1TET C10 12 0.953 2.247 1.883 - 1TET C11 13 1.250 2.329 1.689 - 1TET C12 14 1.387 2.363 1.698 - 1TET C13 15 1.442 2.303 2.071 - 1TET C14 16 1.388 2.372 2.179 - 1TET C15 17 1.441 2.347 2.305 - 1TET C16 18 1.545 2.253 2.329 - 1TET C17 19 1.599 2.182 2.221 - 1TET C18 20 1.544 2.209 2.090 - 1TET C19 21 1.703 2.077 2.248 - 1TET N1 22 1.784 2.058 2.129 - 1TET C20 23 1.640 1.952 2.295 - 1TET C21 24 1.618 2.505 1.919 - 1TET C22 25 1.750 2.560 1.927 - 1TET H1 26 1.898 2.352 1.707 - 1TET H2 27 1.659 2.281 1.669 - 1TET H3 28 1.182 2.259 2.014 - 1TET H4 29 0.965 2.321 1.963 - 1TET H5 30 0.980 2.151 1.930 - 1TET H6 31 0.851 2.238 1.849 - 1TET H7 32 1.188 2.319 1.601 - 1TET H8 33 1.446 2.392 1.612 - 1TET H9 34 1.316 2.452 2.163 - 1TET H10 35 1.403 2.415 2.381 - 1TET H11 36 1.570 2.232 2.433 - 1TET H12 37 1.566 2.146 2.005 - 1TET H13 38 1.768 2.114 2.328 - 1TET H14 39 1.753 2.094 2.039 - 1TET H15 40 1.721 1.886 2.330 - 1TET H16 41 1.596 1.907 2.206 - 1TET H17 42 1.571 1.966 2.378 - 1TET H18 43 1.539 2.549 1.979 - 1TET H19 44 1.776 2.634 2.003 - 2TET C23 45 1.914 2.007 2.122 - 2TET O3 46 1.972 1.977 2.226 - 2TET C24 47 1.973 1.996 1.983 - 2TET C25 48 1.908 2.041 1.868 - 2TET C26 49 1.967 2.018 1.741 - 2TET C27 50 2.085 1.953 1.725 - 2TET C28 51 2.146 1.928 1.593 - 2TET C29 52 2.283 1.950 1.561 - 2TET C30 53 2.327 1.923 1.430 - 2TET C31 54 2.241 1.877 1.330 - 2TET O4 55 2.295 1.833 1.214 - 2TET C32 56 2.223 1.879 1.099 - 2TET C33 57 2.107 1.858 1.359 - 2TET C34 58 2.060 1.894 1.485 - 2TET C35 59 2.389 2.010 1.648 - 2TET C36 60 2.505 1.934 1.679 - 2TET C37 61 2.597 1.984 1.766 - 2TET C38 62 2.580 2.106 1.829 - 2TET C39 63 2.464 2.180 1.807 - 2TET C40 64 2.367 2.127 1.716 - 2TET C41 65 2.446 2.313 1.868 - 2TET N2 66 2.324 2.308 1.947 - 2TET C42 67 2.419 2.424 1.769 - 2TET C43 68 2.145 1.901 1.834 - 2TET C44 69 2.093 1.921 1.965 - 2TET H20 70 1.814 2.095 1.876 - 2TET H21 71 1.902 2.054 1.663 - 2TET H22 72 2.431 1.939 1.403 - 2TET H23 73 2.288 1.871 1.012 - 2TET H24 74 2.200 1.985 1.113 - 2TET H25 75 2.131 1.822 1.083 - 2TET H26 76 2.040 1.817 1.285 - 2TET H27 77 1.956 1.874 1.506 - 2TET H28 78 2.519 1.838 1.630 - 2TET H29 79 2.688 1.928 1.782 - 2TET H30 80 2.666 2.138 1.887 - 2TET H31 81 2.276 2.186 1.704 - 2TET H32 82 2.534 2.336 1.929 - 2TET H33 83 2.238 2.327 1.898 - 2TET H34 84 2.331 2.406 1.707 - 2TET H35 85 2.508 2.438 1.708 - 2TET H36 86 2.409 2.524 1.815 - 2TET H37 87 2.241 1.852 1.819 - 2TET H38 88 2.143 1.877 2.050 - 3TET C45 89 2.325 2.308 2.088 - 3TET O5 90 2.429 2.301 2.147 - 3TET C46 91 2.190 2.327 2.158 - 3TET C47 92 2.062 2.301 2.103 - 3TET C48 93 1.944 2.337 2.177 - 3TET C49 94 1.955 2.403 2.304 - 3TET C50 95 1.836 2.461 2.369 - 3TET C51 96 1.811 2.454 2.507 - 3TET C52 97 1.696 2.521 2.558 - 3TET C53 98 1.610 2.596 2.482 - 3TET O6 99 1.482 2.652 2.514 - 3TET C54 100 1.423 2.617 2.644 - 3TET C55 101 1.641 2.607 2.343 - 3TET C56 102 1.751 2.535 2.291 - 3TET C57 103 1.891 2.378 2.604 - 3TET C58 104 1.926 2.436 2.726 - 3TET C59 105 1.991 2.359 2.822 - 3TET C60 106 2.023 2.222 2.799 - 3TET C61 107 1.988 2.166 2.674 - 3TET C62 108 1.921 2.247 2.579 - 3TET C63 109 2.010 2.018 2.644 - 3TET N3 110 2.114 2.004 2.543 - 3TET C64 111 1.887 1.938 2.597 - 3TET C65 112 2.084 2.421 2.360 - 3TET C66 113 2.192 2.381 2.288 - 3TET H39 114 2.059 2.258 2.004 - 3TET H40 115 1.847 2.324 2.127 - 3TET H41 116 1.670 2.521 2.663 - 3TET H42 117 1.327 2.669 2.653 - 3TET H43 118 1.489 2.649 2.726 - 3TET H44 119 1.418 2.510 2.660 - 3TET H45 120 1.588 2.662 2.267 - 3TET H46 121 1.774 2.543 2.185 - 3TET H47 122 1.899 2.540 2.744 - 3TET H48 123 2.023 2.403 2.917 - 3TET H49 124 2.073 2.162 2.875 - 3TET H50 125 1.892 2.202 2.485 - 3TET H51 126 2.040 1.968 2.737 - 3TET H52 127 2.094 2.036 2.449 - 3TET H53 128 1.924 1.837 2.576 - 3TET H54 129 1.850 1.979 2.503 - 3TET H55 130 1.810 1.931 2.673 - 3TET H56 131 2.101 2.467 2.457 - 3TET H57 132 2.290 2.389 2.334 - 4TET C67 133 2.238 1.948 2.561 - 4TET O7 134 2.269 1.924 2.676 - 4TET C68 135 2.320 1.914 2.447 - 4TET C69 136 2.299 1.968 2.320 - 4TET C70 137 2.377 1.932 2.209 - 4TET C71 138 2.477 1.838 2.228 - 4TET C72 139 2.549 1.790 2.110 - 4TET C73 140 2.688 1.807 2.085 - 4TET C74 141 2.738 1.733 1.973 - 4TET C75 142 2.658 1.664 1.881 - 4TET O8 143 2.720 1.606 1.775 - 4TET C76 144 2.633 1.519 1.690 - 4TET C77 145 2.522 1.668 1.902 - 4TET C78 146 2.469 1.715 2.025 - 4TET C79 147 2.777 1.897 2.163 - 4TET C80 148 2.910 1.862 2.181 - 4TET C81 149 3.003 1.946 2.234 - 4TET C82 150 2.958 2.079 2.269 - 4TET C83 151 2.833 2.123 2.233 - 4TET C84 152 2.743 2.031 2.186 - 4TET C85 153 2.790 2.265 2.271 - 4TET N4 154 2.663 2.260 2.339 - 4TET C86 155 2.782 2.350 2.146 - 4TET C87 156 2.509 1.789 2.356 - 4TET C88 157 2.434 1.830 2.463 - 4TET H58 158 2.226 2.048 2.312 - 4TET H59 159 2.356 1.971 2.110 - 4TET H60 160 2.844 1.739 1.945 - 4TET H61 161 2.583 1.442 1.750 - 4TET H62 162 2.685 1.464 1.611 - 4TET H63 163 2.566 1.588 1.638 - 4TET H64 164 2.455 1.638 1.821 - 4TET H65 165 2.362 1.706 2.044 - 4TET H66 166 2.934 1.762 2.145 - 4TET H67 167 3.103 1.911 2.259 - 4TET H68 168 3.027 2.144 2.323 - 4TET H69 169 2.648 2.066 2.147 - 4TET H70 170 2.868 2.313 2.329 - 4TET H71 171 2.582 2.291 2.285 - 4TET H72 172 2.883 2.367 2.107 - 4TET H73 173 2.733 2.445 2.168 - 4TET H74 174 2.717 2.296 2.077 - 4TET H75 175 2.590 1.719 2.375 - 4TET H76 176 2.468 1.812 2.565 - 5CAP C89 177 2.163 2.654 2.001 - 5CAP O9 178 2.030 2.646 1.954 - 5CAP H77 179 2.235 2.640 1.920 - 5CAP H78 180 2.184 2.589 2.088 - 5CAP H79 181 2.182 2.756 2.038 - 6CAP C90 182 2.569 2.402 2.739 - 6CAP C91 183 2.488 2.303 2.654 - 6CAP C92 184 2.336 2.346 2.665 - 6CAP C93 185 2.500 2.165 2.712 - 6CAP O10 186 2.530 2.294 2.515 - 6CAP C94 187 2.655 2.272 2.475 - 6CAP O11 188 2.763 2.265 2.543 - 6CAP H80 189 2.516 2.421 2.833 - 6CAP H81 190 2.573 2.496 2.684 - 6CAP H82 191 2.669 2.361 2.754 - 6CAP H83 192 2.328 2.444 2.616 - 6CAP H84 193 2.305 2.356 2.770 - 6CAP H85 194 2.268 2.281 2.611 - 6CAP H86 195 2.456 2.159 2.812 - 6CAP H87 196 2.456 2.095 2.640 - 6CAP H88 197 2.608 2.149 2.721 - 4.32120 4.32120 4.32120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 279600.0 - 197 - 1TET C1 1 1.934 2.571 1.884 - 1TET O1 2 2.011 2.531 1.796 - 1TET C2 3 1.795 2.524 1.874 - 1TET C3 4 1.758 2.431 1.775 - 1TET C4 5 1.632 2.377 1.759 - 1TET C5 6 1.531 2.416 1.853 - 1TET C6 7 1.397 2.356 1.845 - 1TET C7 8 1.323 2.313 1.957 - 1TET C8 9 1.194 2.256 1.943 - 1TET C9 10 1.138 2.238 1.820 - 1TET O2 11 1.022 2.163 1.816 - 1TET C10 12 0.949 2.142 1.692 - 1TET C11 13 1.212 2.283 1.705 - 1TET C12 14 1.338 2.338 1.721 - 1TET C13 15 1.385 2.298 2.088 - 1TET C14 16 1.360 2.397 2.184 - 1TET C15 17 1.442 2.407 2.304 - 1TET C16 18 1.547 2.317 2.321 - 1TET C17 19 1.564 2.210 2.231 - 1TET C18 20 1.477 2.199 2.117 - 1TET C19 21 1.668 2.096 2.256 - 1TET N1 22 1.750 2.087 2.140 - 1TET C20 23 1.611 1.961 2.280 - 1TET C21 24 1.563 2.518 1.950 - 1TET C22 25 1.693 2.574 1.955 - 1TET H1 26 1.821 2.400 1.692 - 1TET H2 27 1.607 2.321 1.671 - 1TET H3 28 1.141 2.208 2.026 - 1TET H4 29 1.008 2.096 1.613 - 1TET H5 30 0.912 2.240 1.659 - 1TET H6 31 0.857 2.089 1.714 - 1TET H7 32 1.164 2.262 1.610 - 1TET H8 33 1.382 2.366 1.626 - 1TET H9 34 1.290 2.473 2.150 - 1TET H10 35 1.416 2.480 2.380 - 1TET H11 36 1.619 2.332 2.401 - 1TET H12 37 1.494 2.122 2.041 - 1TET H13 38 1.722 2.129 2.346 - 1TET H14 39 1.705 2.080 2.048 - 1TET H15 40 1.535 1.958 2.358 - 1TET H16 41 1.688 1.887 2.307 - 1TET H17 42 1.565 1.915 2.191 - 1TET H18 43 1.496 2.546 2.030 - 1TET H19 44 1.722 2.641 2.035 - 2TET C23 45 1.885 2.060 2.140 - 2TET O3 46 1.945 2.044 2.244 - 2TET C24 47 1.945 2.040 2.012 - 2TET C25 48 1.883 2.088 1.897 - 2TET C26 49 1.946 2.074 1.773 - 2TET C27 50 2.067 2.005 1.758 - 2TET C28 51 2.125 1.971 1.627 - 2TET C29 52 2.260 1.981 1.590 - 2TET C30 53 2.292 1.939 1.460 - 2TET C31 54 2.207 1.868 1.372 - 2TET O4 55 2.265 1.823 1.261 - 2TET C32 56 2.193 1.719 1.192 - 2TET C33 57 2.070 1.857 1.407 - 2TET C34 58 2.034 1.907 1.539 - 2TET C35 59 2.374 2.036 1.671 - 2TET C36 60 2.493 1.965 1.677 - 2TET C37 61 2.607 2.020 1.740 - 2TET C38 62 2.590 2.140 1.810 - 2TET C39 63 2.466 2.207 1.816 - 2TET C40 64 2.361 2.155 1.744 - 2TET C41 65 2.449 2.346 1.872 - 2TET N2 66 2.327 2.355 1.952 - 2TET C42 67 2.448 2.447 1.767 - 2TET C43 68 2.131 1.953 1.872 - 2TET C44 69 2.066 1.971 1.998 - 2TET H20 70 1.791 2.146 1.893 - 2TET H21 71 1.896 2.118 1.687 - 2TET H22 72 2.395 1.933 1.428 - 2TET H23 73 2.266 1.667 1.129 - 2TET H24 74 2.117 1.760 1.125 - 2TET H25 75 2.155 1.645 1.262 - 2TET H26 76 1.995 1.807 1.348 - 2TET H27 77 1.927 1.909 1.560 - 2TET H28 78 2.501 1.870 1.625 - 2TET H29 79 2.707 1.978 1.747 - 2TET H30 80 2.679 2.175 1.863 - 2TET H31 81 2.264 2.206 1.736 - 2TET H32 82 2.542 2.367 1.928 - 2TET H33 83 2.240 2.396 1.917 - 2TET H34 84 2.363 2.436 1.698 - 2TET H35 85 2.535 2.449 1.702 - 2TET H36 86 2.441 2.547 1.812 - 2TET H37 87 2.225 1.902 1.856 - 2TET H38 88 2.112 1.928 2.086 - 3TET C45 89 2.328 2.325 2.086 - 3TET O5 90 2.439 2.297 2.135 - 3TET C46 91 2.215 2.347 2.176 - 3TET C47 92 2.087 2.352 2.124 - 3TET C48 93 1.974 2.390 2.195 - 3TET C49 94 1.997 2.422 2.328 - 3TET C50 95 1.890 2.477 2.409 - 3TET C51 96 1.846 2.436 2.542 - 3TET C52 97 1.731 2.493 2.598 - 3TET C53 98 1.662 2.595 2.534 - 3TET O6 99 1.570 2.656 2.606 - 3TET C54 100 1.507 2.771 2.551 - 3TET C55 101 1.702 2.634 2.404 - 3TET C56 102 1.817 2.577 2.345 - 3TET C57 103 1.915 2.337 2.628 - 3TET C58 104 1.921 2.361 2.767 - 3TET C59 105 1.974 2.266 2.850 - 3TET C60 106 2.015 2.141 2.798 - 3TET C61 107 1.997 2.108 2.662 - 3TET C62 108 1.945 2.207 2.584 - 3TET C63 109 2.027 1.973 2.611 - 3TET N3 110 2.126 1.985 2.503 - 3TET C64 111 1.901 1.899 2.568 - 3TET C65 112 2.127 2.408 2.385 - 3TET C66 113 2.237 2.372 2.311 - 3TET H39 114 2.069 2.322 2.021 - 3TET H40 115 1.872 2.393 2.159 - 3TET H41 116 1.697 2.458 2.695 - 3TET H42 117 1.449 2.818 2.631 - 3TET H43 118 1.440 2.744 2.469 - 3TET H44 119 1.575 2.848 2.512 - 3TET H45 120 1.652 2.715 2.353 - 3TET H46 121 1.838 2.617 2.246 - 3TET H47 122 1.892 2.458 2.805 - 3TET H48 123 1.984 2.293 2.955 - 3TET H49 124 2.075 2.069 2.853 - 3TET H50 125 1.936 2.195 2.476 - 3TET H51 126 2.065 1.914 2.695 - 3TET H52 127 2.088 2.004 2.410 - 3TET H53 128 1.922 1.792 2.555 - 3TET H54 129 1.853 1.933 2.476 - 3TET H55 130 1.825 1.912 2.645 - 3TET H56 131 2.139 2.438 2.489 - 3TET H57 132 2.333 2.371 2.362 - 4TET C67 133 2.257 1.958 2.517 - 4TET O7 134 2.299 1.930 2.627 - 4TET C68 135 2.338 1.937 2.394 - 4TET C69 136 2.303 1.990 2.269 - 4TET C70 137 2.380 1.954 2.154 - 4TET C71 138 2.486 1.869 2.165 - 4TET C72 139 2.557 1.809 2.055 - 4TET C73 140 2.695 1.814 2.035 - 4TET C74 141 2.750 1.742 1.931 - 4TET C75 142 2.678 1.652 1.850 - 4TET O8 143 2.726 1.571 1.748 - 4TET C76 144 2.865 1.553 1.745 - 4TET C77 145 2.543 1.644 1.881 - 4TET C78 146 2.480 1.729 1.974 - 4TET C79 147 2.782 1.907 2.114 - 4TET C80 148 2.899 1.845 2.173 - 4TET C81 149 2.984 1.925 2.251 - 4TET C82 150 2.947 2.055 2.280 - 4TET C83 151 2.825 2.111 2.240 - 4TET C84 152 2.741 2.036 2.152 - 4TET C85 153 2.781 2.254 2.271 - 4TET N4 154 2.654 2.239 2.338 - 4TET C86 155 2.772 2.334 2.141 - 4TET C87 156 2.530 1.824 2.289 - 4TET C88 157 2.458 1.862 2.402 - 4TET H58 158 2.217 2.055 2.257 - 4TET H59 159 2.354 1.994 2.057 - 4TET H60 160 2.856 1.742 1.911 - 4TET H61 161 2.907 1.525 1.841 - 4TET H62 162 2.916 1.644 1.712 - 4TET H63 163 2.880 1.472 1.673 - 4TET H64 164 2.485 1.572 1.827 - 4TET H65 165 2.372 1.722 1.984 - 4TET H66 166 2.933 1.745 2.147 - 4TET H67 167 3.080 1.891 2.288 - 4TET H68 168 3.004 2.114 2.351 - 4TET H69 169 2.644 2.074 2.120 - 4TET H70 170 2.856 2.294 2.340 - 4TET H71 171 2.566 2.227 2.289 - 4TET H72 172 2.867 2.327 2.086 - 4TET H73 173 2.754 2.439 2.159 - 4TET H74 174 2.696 2.296 2.072 - 4TET H75 175 2.620 1.765 2.306 - 4TET H76 176 2.477 1.817 2.499 - 5CAP C89 177 2.097 2.691 2.011 - 5CAP O9 178 1.962 2.645 1.994 - 5CAP H77 179 2.097 2.795 2.046 - 5CAP H78 180 2.154 2.681 1.919 - 5CAP H79 181 2.142 2.637 2.093 - 6CAP C90 182 2.550 2.372 2.724 - 6CAP C91 183 2.495 2.249 2.654 - 6CAP C92 184 2.344 2.264 2.672 - 6CAP C93 185 2.535 2.113 2.726 - 6CAP O10 186 2.521 2.241 2.513 - 6CAP C94 187 2.643 2.245 2.473 - 6CAP O11 188 2.743 2.232 2.540 - 6CAP H80 189 2.519 2.463 2.672 - 6CAP H81 190 2.660 2.380 2.732 - 6CAP H82 191 2.520 2.392 2.827 - 6CAP H83 192 2.314 2.260 2.777 - 6CAP H84 193 2.286 2.191 2.616 - 6CAP H85 194 2.321 2.362 2.628 - 6CAP H86 195 2.642 2.107 2.748 - 6CAP H87 196 2.476 2.106 2.817 - 6CAP H88 197 2.512 2.032 2.657 - 4.30923 4.30923 4.30923 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 279800.0 - 197 - 1TET C1 1 1.960 2.433 1.712 - 1TET O1 2 2.041 2.466 1.798 - 1TET C2 3 1.820 2.421 1.757 - 1TET C3 4 1.733 2.356 1.671 - 1TET C4 5 1.599 2.330 1.705 - 1TET C5 6 1.542 2.369 1.831 - 1TET C6 7 1.400 2.345 1.856 - 1TET C7 8 1.343 2.319 1.984 - 1TET C8 9 1.207 2.299 1.997 - 1TET C9 10 1.122 2.301 1.887 - 1TET O2 11 0.994 2.274 1.906 - 1TET C10 12 0.898 2.310 1.806 - 1TET C11 13 1.175 2.340 1.762 - 1TET C12 14 1.312 2.366 1.749 - 1TET C13 15 1.421 2.301 2.108 - 1TET C14 16 1.388 2.382 2.222 - 1TET C15 17 1.457 2.365 2.343 - 1TET C16 18 1.555 2.272 2.353 - 1TET C17 19 1.592 2.189 2.244 - 1TET C18 20 1.520 2.206 2.125 - 1TET C19 21 1.692 2.085 2.250 - 1TET N1 22 1.778 2.090 2.135 - 1TET C20 23 1.645 1.945 2.257 - 1TET C21 24 1.635 2.428 1.919 - 1TET C22 25 1.765 2.458 1.884 - 1TET H1 26 1.756 2.312 1.575 - 1TET H2 27 1.534 2.270 1.643 - 1TET H3 28 1.148 2.267 2.082 - 1TET H4 29 0.904 2.419 1.806 - 1TET H5 30 0.804 2.267 1.840 - 1TET H6 31 0.911 2.277 1.702 - 1TET H7 32 1.120 2.354 1.670 - 1TET H8 33 1.350 2.393 1.651 - 1TET H9 34 1.312 2.459 2.221 - 1TET H10 35 1.434 2.427 2.429 - 1TET H11 36 1.612 2.272 2.446 - 1TET H12 37 1.548 2.149 2.037 - 1TET H13 38 1.761 2.101 2.334 - 1TET H14 39 1.740 2.126 2.047 - 1TET H15 40 1.603 1.909 2.163 - 1TET H16 41 1.579 1.930 2.343 - 1TET H17 42 1.735 1.888 2.284 - 1TET H18 43 1.602 2.454 2.019 - 1TET H19 44 1.836 2.502 1.954 - 2TET C23 45 1.908 2.043 2.127 - 2TET O3 46 1.969 2.006 2.229 - 2TET C24 47 1.974 2.038 1.996 - 2TET C25 48 1.916 2.081 1.876 - 2TET C26 49 1.975 2.057 1.755 - 2TET C27 50 2.096 1.990 1.751 - 2TET C28 51 2.163 1.956 1.627 - 2TET C29 52 2.303 1.970 1.602 - 2TET C30 53 2.352 1.934 1.474 - 2TET C31 54 2.277 1.884 1.374 - 2TET O4 55 2.342 1.833 1.267 - 2TET C32 56 2.270 1.854 1.145 - 2TET C33 57 2.140 1.870 1.397 - 2TET C34 58 2.090 1.905 1.521 - 2TET C35 59 2.397 2.026 1.701 - 2TET C36 60 2.522 1.964 1.718 - 2TET C37 61 2.607 2.029 1.810 - 2TET C38 62 2.578 2.149 1.870 - 2TET C39 63 2.456 2.211 1.841 - 2TET C40 64 2.366 2.149 1.759 - 2TET C41 65 2.430 2.346 1.905 - 2TET N2 66 2.313 2.347 1.994 - 2TET C42 67 2.396 2.457 1.803 - 2TET C43 68 2.151 1.939 1.865 - 2TET C44 69 2.091 1.965 1.992 - 2TET H20 70 1.817 2.125 1.880 - 2TET H21 71 1.929 2.081 1.659 - 2TET H22 72 2.457 1.942 1.450 - 2TET H23 73 2.344 1.860 1.065 - 2TET H24 74 2.215 1.949 1.147 - 2TET H25 75 2.198 1.770 1.138 - 2TET H26 76 2.075 1.820 1.326 - 2TET H27 77 1.983 1.890 1.531 - 2TET H28 78 2.546 1.873 1.664 - 2TET H29 79 2.701 1.981 1.839 - 2TET H30 80 2.655 2.198 1.928 - 2TET H31 81 2.274 2.197 1.726 - 2TET H32 82 2.516 2.379 1.964 - 2TET H33 83 2.219 2.366 1.959 - 2TET H34 84 2.386 2.550 1.861 - 2TET H35 85 2.313 2.419 1.743 - 2TET H36 86 2.479 2.468 1.732 - 2TET H37 87 2.246 1.887 1.869 - 2TET H38 88 2.136 1.925 2.083 - 3TET C45 89 2.319 2.338 2.132 - 3TET O5 90 2.428 2.313 2.190 - 3TET C46 91 2.195 2.371 2.206 - 3TET C47 92 2.074 2.396 2.141 - 3TET C48 93 1.961 2.428 2.217 - 3TET C49 94 1.965 2.444 2.358 - 3TET C50 95 1.847 2.492 2.432 - 3TET C51 96 1.809 2.457 2.568 - 3TET C52 97 1.698 2.513 2.638 - 3TET C53 98 1.613 2.600 2.573 - 3TET O6 99 1.515 2.677 2.623 - 3TET C54 100 1.455 2.645 2.749 - 3TET C55 101 1.644 2.635 2.436 - 3TET C56 102 1.757 2.586 2.373 - 3TET C57 103 1.886 2.362 2.647 - 3TET C58 104 1.930 2.396 2.774 - 3TET C59 105 2.008 2.304 2.848 - 3TET C60 106 2.035 2.179 2.801 - 3TET C61 107 2.002 2.141 2.669 - 3TET C62 108 1.920 2.239 2.594 - 3TET C63 109 2.021 2.005 2.615 - 3TET N3 110 2.114 2.003 2.504 - 3TET C64 111 1.890 1.927 2.573 - 3TET C65 112 2.093 2.424 2.416 - 3TET C66 113 2.206 2.390 2.340 - 3TET H39 114 2.063 2.381 2.034 - 3TET H40 115 1.865 2.450 2.169 - 3TET H41 116 1.684 2.491 2.743 - 3TET H42 117 1.397 2.553 2.746 - 3TET H43 118 1.387 2.725 2.781 - 3TET H44 119 1.534 2.635 2.824 - 3TET H45 120 1.579 2.707 2.387 - 3TET H46 121 1.792 2.621 2.276 - 3TET H47 122 1.909 2.497 2.808 - 3TET H48 123 2.034 2.338 2.948 - 3TET H49 124 2.092 2.104 2.854 - 3TET H50 125 1.895 2.203 2.494 - 3TET H51 126 2.065 1.948 2.697 - 3TET H52 127 2.079 1.991 2.409 - 3TET H53 128 1.850 1.967 2.480 - 3TET H54 129 1.817 1.945 2.653 - 3TET H55 130 1.917 1.823 2.553 - 3TET H56 131 2.101 2.442 2.523 - 3TET H57 132 2.305 2.374 2.380 - 4TET C67 133 2.244 1.959 2.523 - 4TET O7 134 2.287 1.930 2.631 - 4TET C68 135 2.325 1.926 2.404 - 4TET C69 136 2.306 1.992 2.281 - 4TET C70 137 2.375 1.948 2.166 - 4TET C71 138 2.460 1.837 2.174 - 4TET C72 139 2.526 1.786 2.054 - 4TET C73 140 2.665 1.794 2.048 - 4TET C74 141 2.731 1.725 1.942 - 4TET C75 142 2.663 1.661 1.839 - 4TET O8 143 2.711 1.607 1.720 - 4TET C76 144 2.842 1.547 1.724 - 4TET C77 145 2.526 1.651 1.854 - 4TET C78 146 2.461 1.711 1.952 - 4TET C79 147 2.757 1.880 2.132 - 4TET C80 148 2.875 1.817 2.183 - 4TET C81 149 2.959 1.874 2.270 - 4TET C82 150 2.942 2.011 2.300 - 4TET C83 151 2.831 2.084 2.247 - 4TET C84 152 2.738 2.012 2.169 - 4TET C85 153 2.808 2.226 2.290 - 4TET N4 154 2.681 2.228 2.364 - 4TET C86 155 2.804 2.340 2.184 - 4TET C87 156 2.481 1.776 2.293 - 4TET C88 157 2.409 1.814 2.405 - 4TET H58 158 2.227 2.066 2.271 - 4TET H59 159 2.357 1.995 2.070 - 4TET H60 160 2.837 1.732 1.927 - 4TET H61 161 2.879 1.497 1.813 - 4TET H62 162 2.918 1.622 1.703 - 4TET H63 163 2.850 1.476 1.642 - 4TET H64 164 2.469 1.598 1.778 - 4TET H65 165 2.352 1.703 1.951 - 4TET H66 166 2.886 1.714 2.150 - 4TET H67 167 3.037 1.815 2.316 - 4TET H68 168 3.019 2.058 2.361 - 4TET H69 169 2.653 2.070 2.133 - 4TET H70 170 2.887 2.253 2.360 - 4TET H71 171 2.596 2.197 2.316 - 4TET H72 172 2.896 2.333 2.126 - 4TET H73 173 2.804 2.439 2.230 - 4TET H74 174 2.722 2.333 2.112 - 4TET H75 175 2.549 1.692 2.305 - 4TET H76 176 2.415 1.757 2.497 - 5CAP C89 177 2.113 2.424 1.528 - 5CAP O9 178 1.987 2.385 1.587 - 5CAP H77 179 2.111 2.427 1.418 - 5CAP H78 180 2.194 2.361 1.563 - 5CAP H79 181 2.138 2.527 1.552 - 6CAP C90 182 2.584 2.283 2.758 - 6CAP C91 183 2.487 2.333 2.644 - 6CAP C92 184 2.463 2.482 2.639 - 6CAP C93 185 2.354 2.258 2.668 - 6CAP O10 186 2.528 2.273 2.522 - 6CAP C94 187 2.643 2.309 2.468 - 6CAP O11 188 2.719 2.398 2.503 - 6CAP H80 189 2.534 2.300 2.853 - 6CAP H81 190 2.686 2.320 2.768 - 6CAP H82 191 2.589 2.174 2.755 - 6CAP H83 192 2.441 2.525 2.737 - 6CAP H84 193 2.375 2.506 2.580 - 6CAP H85 194 2.548 2.537 2.598 - 6CAP H86 195 2.322 2.274 2.771 - 6CAP H87 196 2.269 2.291 2.609 - 6CAP H88 197 2.370 2.151 2.650 - 4.33440 4.33440 4.33440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 281400.0 - 197 - 1TET C1 1 1.972 2.520 1.869 - 1TET O1 2 2.056 2.443 1.817 - 1TET C2 3 1.829 2.484 1.864 - 1TET C3 4 1.776 2.408 1.758 - 1TET C4 5 1.640 2.362 1.763 - 1TET C5 6 1.552 2.411 1.859 - 1TET C6 7 1.408 2.379 1.854 - 1TET C7 8 1.332 2.346 1.969 - 1TET C8 9 1.194 2.329 1.965 - 1TET C9 10 1.128 2.332 1.843 - 1TET O2 11 0.998 2.300 1.854 - 1TET C10 12 0.925 2.284 1.730 - 1TET C11 13 1.199 2.366 1.727 - 1TET C12 14 1.335 2.393 1.729 - 1TET C13 15 1.391 2.326 2.104 - 1TET C14 16 1.355 2.394 2.218 - 1TET C15 17 1.415 2.364 2.339 - 1TET C16 18 1.523 2.271 2.342 - 1TET C17 19 1.559 2.198 2.231 - 1TET C18 20 1.493 2.228 2.112 - 1TET C19 21 1.666 2.091 2.250 - 1TET N1 22 1.749 2.085 2.128 - 1TET C20 23 1.590 1.966 2.274 - 1TET C21 24 1.606 2.497 1.959 - 1TET C22 25 1.736 2.538 1.953 - 1TET H1 26 1.839 2.376 1.675 - 1TET H2 27 1.597 2.296 1.690 - 1TET H3 28 1.145 2.297 2.056 - 1TET H4 29 0.902 2.382 1.689 - 1TET H5 30 0.828 2.239 1.758 - 1TET H6 31 0.971 2.216 1.658 - 1TET H7 32 1.141 2.370 1.635 - 1TET H8 33 1.384 2.420 1.636 - 1TET H9 34 1.277 2.468 2.217 - 1TET H10 35 1.385 2.429 2.421 - 1TET H11 36 1.577 2.253 2.434 - 1TET H12 37 1.522 2.179 2.020 - 1TET H13 38 1.734 2.120 2.330 - 1TET H14 39 1.700 2.086 2.038 - 1TET H15 40 1.533 1.959 2.366 - 1TET H16 41 1.657 1.880 2.266 - 1TET H17 42 1.516 1.952 2.194 - 1TET H18 43 1.541 2.539 2.035 - 1TET H19 44 1.765 2.611 2.028 - 2TET C23 45 1.878 2.035 2.125 - 2TET O3 46 1.946 2.008 2.228 - 2TET C24 47 1.939 2.020 1.990 - 2TET C25 48 1.897 2.080 1.874 - 2TET C26 49 1.963 2.051 1.749 - 2TET C27 50 2.074 1.964 1.744 - 2TET C28 51 2.136 1.925 1.614 - 2TET C29 52 2.268 1.935 1.583 - 2TET C30 53 2.316 1.888 1.456 - 2TET C31 54 2.234 1.828 1.366 - 2TET O4 55 2.259 1.782 1.242 - 2TET C32 56 2.380 1.821 1.179 - 2TET C33 57 2.100 1.826 1.393 - 2TET C34 58 2.052 1.871 1.514 - 2TET C35 59 2.366 1.996 1.671 - 2TET C36 60 2.491 1.929 1.693 - 2TET C37 61 2.589 2.001 1.760 - 2TET C38 62 2.574 2.130 1.818 - 2TET C39 63 2.449 2.187 1.806 - 2TET C40 64 2.349 2.123 1.735 - 2TET C41 65 2.422 2.324 1.863 - 2TET N2 66 2.306 2.318 1.954 - 2TET C42 67 2.396 2.433 1.766 - 2TET C43 68 2.120 1.911 1.860 - 2TET C44 69 2.057 1.945 1.984 - 2TET H20 70 1.813 2.149 1.861 - 2TET H21 71 1.926 2.094 1.657 - 2TET H22 72 2.422 1.900 1.436 - 2TET H23 73 2.416 1.922 1.205 - 2TET H24 74 2.376 1.818 1.070 - 2TET H25 75 2.458 1.750 1.204 - 2TET H26 76 2.035 1.792 1.313 - 2TET H27 77 1.944 1.867 1.526 - 2TET H28 78 2.508 1.834 1.644 - 2TET H29 79 2.689 1.958 1.769 - 2TET H30 80 2.665 2.171 1.858 - 2TET H31 81 2.252 2.165 1.712 - 2TET H32 82 2.511 2.350 1.921 - 2TET H33 83 2.215 2.357 1.924 - 2TET H34 84 2.294 2.423 1.730 - 2TET H35 85 2.462 2.429 1.679 - 2TET H36 86 2.405 2.532 1.808 - 2TET H37 87 2.204 1.845 1.875 - 2TET H38 88 2.098 1.898 2.073 - 3TET C45 89 2.307 2.316 2.094 - 3TET O5 90 2.412 2.315 2.157 - 3TET C46 91 2.183 2.334 2.171 - 3TET C47 92 2.052 2.320 2.114 - 3TET C48 93 1.945 2.360 2.193 - 3TET C49 94 1.957 2.401 2.328 - 3TET C50 95 1.842 2.451 2.406 - 3TET C51 96 1.821 2.425 2.545 - 3TET C52 97 1.703 2.483 2.608 - 3TET C53 98 1.616 2.567 2.539 - 3TET O6 99 1.500 2.613 2.603 - 3TET C54 100 1.535 2.695 2.711 - 3TET C55 101 1.639 2.590 2.404 - 3TET C56 102 1.749 2.538 2.340 - 3TET C57 103 1.890 2.330 2.630 - 3TET C58 104 1.924 2.366 2.762 - 3TET C59 105 1.984 2.267 2.837 - 3TET C60 106 2.020 2.142 2.786 - 3TET C61 107 1.985 2.106 2.657 - 3TET C62 108 1.916 2.201 2.579 - 3TET C63 109 2.020 1.968 2.614 - 3TET N3 110 2.117 1.986 2.505 - 3TET C64 111 1.904 1.887 2.560 - 3TET C65 112 2.080 2.398 2.389 - 3TET C66 113 2.192 2.362 2.309 - 3TET H39 114 2.041 2.284 2.012 - 3TET H40 115 1.848 2.343 2.148 - 3TET H41 116 1.679 2.458 2.711 - 3TET H42 117 1.462 2.772 2.735 - 3TET H43 118 1.630 2.744 2.688 - 3TET H44 119 1.539 2.627 2.797 - 3TET H45 120 1.568 2.650 2.349 - 3TET H46 121 1.770 2.558 2.235 - 3TET H47 122 1.908 2.464 2.805 - 3TET H48 123 2.005 2.297 2.939 - 3TET H49 124 2.056 2.071 2.861 - 3TET H50 125 1.890 2.172 2.478 - 3TET H51 126 2.066 1.910 2.695 - 3TET H52 127 2.083 1.988 2.408 - 3TET H53 128 1.932 1.789 2.519 - 3TET H54 129 1.850 1.943 2.483 - 3TET H55 130 1.832 1.859 2.636 - 3TET H56 131 2.108 2.426 2.490 - 3TET H57 132 2.291 2.370 2.352 - 4TET C67 133 2.255 1.966 2.521 - 4TET O7 134 2.298 1.938 2.636 - 4TET C68 135 2.343 1.939 2.404 - 4TET C69 136 2.297 1.955 2.271 - 4TET C70 137 2.370 1.916 2.160 - 4TET C71 138 2.496 1.853 2.180 - 4TET C72 139 2.580 1.802 2.066 - 4TET C73 140 2.721 1.814 2.043 - 4TET C74 141 2.783 1.742 1.945 - 4TET C75 142 2.710 1.648 1.874 - 4TET O8 143 2.789 1.580 1.777 - 4TET C76 144 2.735 1.446 1.750 - 4TET C77 145 2.572 1.642 1.886 - 4TET C78 146 2.508 1.722 1.981 - 4TET C79 147 2.805 1.911 2.115 - 4TET C80 148 2.939 1.879 2.161 - 4TET C81 149 3.013 1.965 2.242 - 4TET C82 150 2.964 2.095 2.275 - 4TET C83 151 2.840 2.133 2.221 - 4TET C84 152 2.755 2.043 2.144 - 4TET C85 153 2.789 2.273 2.250 - 4TET N4 154 2.662 2.264 2.320 - 4TET C86 155 2.767 2.351 2.121 - 4TET C87 156 2.545 1.837 2.308 - 4TET C88 157 2.469 1.876 2.418 - 4TET H58 158 2.198 1.999 2.263 - 4TET H59 159 2.338 1.934 2.057 - 4TET H60 160 2.886 1.767 1.918 - 4TET H61 161 2.670 1.461 1.663 - 4TET H62 162 2.682 1.411 1.838 - 4TET H63 163 2.812 1.373 1.723 - 4TET H64 164 2.513 1.581 1.818 - 4TET H65 165 2.400 1.717 1.981 - 4TET H66 166 2.968 1.774 2.153 - 4TET H67 167 3.112 1.932 2.270 - 4TET H68 168 3.021 2.168 2.331 - 4TET H69 169 2.654 2.069 2.112 - 4TET H70 170 2.859 2.327 2.315 - 4TET H71 171 2.577 2.246 2.268 - 4TET H72 172 2.864 2.372 2.075 - 4TET H73 173 2.733 2.451 2.151 - 4TET H74 174 2.690 2.308 2.056 - 4TET H75 175 2.648 1.803 2.314 - 4TET H76 176 2.505 1.856 2.520 - 5CAP C89 177 2.142 2.668 1.928 - 5CAP O9 178 2.003 2.634 1.936 - 5CAP H77 179 2.204 2.583 1.958 - 5CAP H78 180 2.168 2.749 1.997 - 5CAP H79 181 2.171 2.696 1.826 - 6CAP C90 182 2.558 2.448 2.688 - 6CAP C91 183 2.488 2.318 2.637 - 6CAP C92 184 2.340 2.321 2.653 - 6CAP C93 185 2.530 2.188 2.707 - 6CAP O10 186 2.515 2.301 2.499 - 6CAP C94 187 2.644 2.292 2.452 - 6CAP O11 188 2.744 2.290 2.525 - 6CAP H80 189 2.498 2.488 2.771 - 6CAP H81 190 2.560 2.520 2.606 - 6CAP H82 191 2.654 2.417 2.729 - 6CAP H83 192 2.291 2.233 2.607 - 6CAP H84 193 2.308 2.412 2.601 - 6CAP H85 194 2.305 2.322 2.756 - 6CAP H86 195 2.633 2.188 2.744 - 6CAP H87 196 2.469 2.170 2.796 - 6CAP H88 197 2.515 2.105 2.636 - 4.31531 4.31531 4.31531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 281800.0 - 197 - 1TET C1 1 1.988 2.551 1.876 - 1TET O1 2 2.074 2.493 1.809 - 1TET C2 3 1.846 2.506 1.858 - 1TET C3 4 1.808 2.428 1.752 - 1TET C4 5 1.685 2.362 1.750 - 1TET C5 6 1.579 2.403 1.837 - 1TET C6 7 1.445 2.348 1.834 - 1TET C7 8 1.365 2.305 1.942 - 1TET C8 9 1.233 2.277 1.922 - 1TET C9 10 1.178 2.277 1.790 - 1TET O2 11 1.050 2.233 1.773 - 1TET C10 12 0.980 2.284 1.659 - 1TET C11 13 1.259 2.321 1.688 - 1TET C12 14 1.388 2.353 1.708 - 1TET C13 15 1.425 2.291 2.074 - 1TET C14 16 1.370 2.364 2.182 - 1TET C15 17 1.427 2.355 2.313 - 1TET C16 18 1.534 2.270 2.330 - 1TET C17 19 1.589 2.195 2.224 - 1TET C18 20 1.531 2.208 2.099 - 1TET C19 21 1.701 2.097 2.251 - 1TET N1 22 1.789 2.102 2.136 - 1TET C20 23 1.649 1.953 2.300 - 1TET C21 24 1.608 2.493 1.940 - 1TET C22 25 1.744 2.544 1.950 - 1TET H1 26 1.881 2.408 1.674 - 1TET H2 27 1.657 2.302 1.663 - 1TET H3 28 1.156 2.264 1.996 - 1TET H4 29 0.987 2.393 1.646 - 1TET H5 30 0.874 2.258 1.673 - 1TET H6 31 1.016 2.239 1.567 - 1TET H7 32 1.214 2.323 1.589 - 1TET H8 33 1.444 2.390 1.622 - 1TET H9 34 1.280 2.423 2.176 - 1TET H10 35 1.394 2.407 2.402 - 1TET H11 36 1.583 2.268 2.426 - 1TET H12 37 1.570 2.141 2.023 - 1TET H13 38 1.751 2.133 2.341 - 1TET H14 39 1.753 2.134 2.046 - 1TET H15 40 1.737 1.891 2.314 - 1TET H16 41 1.591 1.903 2.222 - 1TET H17 42 1.588 1.971 2.388 - 1TET H18 43 1.542 2.525 2.019 - 1TET H19 44 1.767 2.612 2.031 - 2TET C23 45 1.912 2.038 2.133 - 2TET O3 46 1.957 1.994 2.239 - 2TET C24 47 1.972 2.013 2.000 - 2TET C25 48 1.919 2.068 1.882 - 2TET C26 49 1.982 2.044 1.749 - 2TET C27 50 2.093 1.960 1.751 - 2TET C28 51 2.153 1.921 1.616 - 2TET C29 52 2.289 1.932 1.582 - 2TET C30 53 2.331 1.881 1.456 - 2TET C31 54 2.236 1.814 1.373 - 2TET O4 55 2.297 1.773 1.260 - 2TET C32 56 2.211 1.736 1.157 - 2TET C33 57 2.100 1.802 1.410 - 2TET C34 58 2.058 1.856 1.530 - 2TET C35 59 2.388 1.999 1.669 - 2TET C36 60 2.519 1.956 1.681 - 2TET C37 61 2.614 2.026 1.758 - 2TET C38 62 2.578 2.140 1.822 - 2TET C39 63 2.446 2.201 1.810 - 2TET C40 64 2.351 2.124 1.733 - 2TET C41 65 2.417 2.339 1.872 - 2TET N2 66 2.296 2.330 1.949 - 2TET C42 67 2.395 2.445 1.770 - 2TET C43 68 2.144 1.907 1.866 - 2TET C44 69 2.082 1.934 1.989 - 2TET H20 70 1.830 2.129 1.896 - 2TET H21 71 1.931 2.086 1.663 - 2TET H22 72 2.434 1.887 1.422 - 2TET H23 73 2.270 1.718 1.067 - 2TET H24 74 2.141 1.817 1.134 - 2TET H25 75 2.156 1.646 1.186 - 2TET H26 76 2.034 1.748 1.343 - 2TET H27 77 1.956 1.845 1.566 - 2TET H28 78 2.557 1.866 1.634 - 2TET H29 79 2.717 1.992 1.759 - 2TET H30 80 2.658 2.196 1.870 - 2TET H31 81 2.248 2.154 1.714 - 2TET H32 82 2.498 2.360 1.941 - 2TET H33 83 2.215 2.377 1.909 - 2TET H34 84 2.313 2.418 1.703 - 2TET H35 85 2.487 2.451 1.711 - 2TET H36 86 2.383 2.540 1.823 - 2TET H37 87 2.236 1.849 1.856 - 2TET H38 88 2.137 1.899 2.075 - 3TET C45 89 2.295 2.296 2.082 - 3TET O5 90 2.404 2.267 2.134 - 3TET C46 91 2.175 2.322 2.167 - 3TET C47 92 2.050 2.332 2.117 - 3TET C48 93 1.940 2.375 2.195 - 3TET C49 94 1.958 2.417 2.332 - 3TET C50 95 1.841 2.470 2.410 - 3TET C51 96 1.816 2.448 2.550 - 3TET C52 97 1.713 2.508 2.619 - 3TET C53 98 1.621 2.591 2.548 - 3TET O6 99 1.518 2.658 2.609 - 3TET C54 100 1.464 2.598 2.724 - 3TET C55 101 1.649 2.619 2.417 - 3TET C56 102 1.755 2.562 2.348 - 3TET C57 103 1.904 2.358 2.632 - 3TET C58 104 1.952 2.391 2.758 - 3TET C59 105 2.013 2.302 2.844 - 3TET C60 106 2.033 2.173 2.802 - 3TET C61 107 1.997 2.134 2.678 - 3TET C62 108 1.931 2.224 2.593 - 3TET C63 109 2.023 1.990 2.634 - 3TET N3 110 2.117 1.986 2.525 - 3TET C64 111 1.893 1.927 2.590 - 3TET C65 112 2.087 2.403 2.385 - 3TET C66 113 2.190 2.353 2.304 - 3TET H39 114 2.035 2.294 2.016 - 3TET H40 115 1.839 2.369 2.159 - 3TET H41 116 1.693 2.494 2.724 - 3TET H42 117 1.434 2.495 2.704 - 3TET H43 118 1.373 2.652 2.753 - 3TET H44 119 1.538 2.611 2.804 - 3TET H45 120 1.578 2.682 2.366 - 3TET H46 121 1.774 2.592 2.245 - 3TET H47 122 1.926 2.484 2.807 - 3TET H48 123 2.050 2.332 2.941 - 3TET H49 124 2.072 2.105 2.877 - 3TET H50 125 1.903 2.199 2.491 - 3TET H51 126 2.062 1.933 2.719 - 3TET H52 127 2.081 1.994 2.429 - 3TET H53 128 1.857 1.959 2.492 - 3TET H54 129 1.815 1.952 2.663 - 3TET H55 130 1.903 1.819 2.600 - 3TET H56 131 2.109 2.426 2.489 - 3TET H57 132 2.290 2.345 2.343 - 4TET C67 133 2.244 1.932 2.537 - 4TET O7 134 2.283 1.895 2.644 - 4TET C68 135 2.332 1.910 2.416 - 4TET C69 136 2.306 1.977 2.294 - 4TET C70 137 2.376 1.949 2.180 - 4TET C71 138 2.479 1.850 2.179 - 4TET C72 139 2.545 1.798 2.063 - 4TET C73 140 2.680 1.830 2.038 - 4TET C74 141 2.737 1.772 1.925 - 4TET C75 142 2.670 1.697 1.831 - 4TET O8 143 2.746 1.642 1.726 - 4TET C76 144 2.681 1.557 1.634 - 4TET C77 145 2.531 1.669 1.859 - 4TET C78 146 2.474 1.723 1.973 - 4TET C79 147 2.769 1.918 2.120 - 4TET C80 148 2.894 1.860 2.154 - 4TET C81 149 2.986 1.938 2.221 - 4TET C82 150 2.947 2.063 2.267 - 4TET C83 151 2.828 2.122 2.236 - 4TET C84 152 2.741 2.049 2.163 - 4TET C85 153 2.790 2.264 2.280 - 4TET N4 154 2.661 2.264 2.351 - 4TET C86 155 2.787 2.358 2.157 - 4TET C87 156 2.504 1.784 2.299 - 4TET C88 157 2.435 1.818 2.417 - 4TET H58 158 2.228 2.051 2.288 - 4TET H59 159 2.344 2.000 2.090 - 4TET H60 160 2.842 1.782 1.896 - 4TET H61 161 2.611 1.615 1.573 - 4TET H62 162 2.629 1.469 1.673 - 4TET H63 163 2.751 1.523 1.558 - 4TET H64 164 2.478 1.612 1.783 - 4TET H65 165 2.371 1.697 1.993 - 4TET H66 166 2.922 1.761 2.118 - 4TET H67 167 3.080 1.895 2.252 - 4TET H68 168 3.018 2.116 2.331 - 4TET H69 169 2.644 2.086 2.132 - 4TET H70 170 2.869 2.293 2.350 - 4TET H71 171 2.575 2.251 2.297 - 4TET H72 172 2.703 2.333 2.092 - 4TET H73 173 2.882 2.357 2.103 - 4TET H74 174 2.767 2.457 2.198 - 4TET H75 175 2.588 1.716 2.300 - 4TET H76 176 2.461 1.768 2.510 - 5CAP C89 177 2.144 2.691 1.973 - 5CAP O9 178 2.012 2.645 1.968 - 5CAP H77 179 2.161 2.759 1.889 - 5CAP H78 180 2.218 2.613 1.955 - 5CAP H79 181 2.175 2.740 2.066 - 6CAP C90 182 2.565 2.409 2.754 - 6CAP C91 183 2.480 2.318 2.667 - 6CAP C92 184 2.341 2.375 2.663 - 6CAP C93 185 2.478 2.178 2.724 - 6CAP O10 186 2.516 2.316 2.528 - 6CAP C94 187 2.646 2.291 2.483 - 6CAP O11 188 2.747 2.303 2.550 - 6CAP H80 189 2.580 2.502 2.702 - 6CAP H81 190 2.662 2.365 2.778 - 6CAP H82 191 2.506 2.422 2.846 - 6CAP H83 192 2.272 2.316 2.603 - 6CAP H84 193 2.339 2.479 2.627 - 6CAP H85 194 2.300 2.373 2.765 - 6CAP H86 195 2.582 2.146 2.734 - 6CAP H87 196 2.431 2.177 2.823 - 6CAP H88 197 2.428 2.107 2.658 - 4.32127 4.32127 4.32127 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282600.0 - 197 - 1TET C1 1 1.837 2.490 1.746 - 1TET O1 2 1.913 2.511 1.841 - 1TET C2 3 1.709 2.437 1.777 - 1TET C3 4 1.653 2.332 1.700 - 1TET C4 5 1.523 2.277 1.736 - 1TET C5 6 1.452 2.325 1.845 - 1TET C6 7 1.319 2.265 1.875 - 1TET C7 8 1.280 2.236 2.010 - 1TET C8 9 1.145 2.188 2.029 - 1TET C9 10 1.058 2.161 1.923 - 1TET O2 11 0.934 2.106 1.958 - 1TET C10 12 0.819 2.157 1.891 - 1TET C11 13 1.101 2.191 1.795 - 1TET C12 14 1.227 2.241 1.771 - 1TET C13 15 1.368 2.248 2.124 - 1TET C14 16 1.347 2.338 2.231 - 1TET C15 17 1.446 2.359 2.329 - 1TET C16 18 1.559 2.277 2.326 - 1TET C17 19 1.577 2.176 2.240 - 1TET C18 20 1.476 2.160 2.138 - 1TET C19 21 1.695 2.085 2.258 - 1TET N1 22 1.786 2.115 2.148 - 1TET C20 23 1.653 1.941 2.257 - 1TET C21 24 1.502 2.432 1.917 - 1TET C22 25 1.632 2.492 1.886 - 1TET H1 26 1.706 2.287 1.616 - 1TET H2 27 1.479 2.200 1.673 - 1TET H3 28 1.112 2.157 2.127 - 1TET H4 29 0.811 2.117 1.789 - 1TET H5 30 0.815 2.266 1.892 - 1TET H6 31 0.725 2.125 1.938 - 1TET H7 32 1.038 2.164 1.712 - 1TET H8 33 1.262 2.260 1.669 - 1TET H9 34 1.265 2.409 2.235 - 1TET H10 35 1.422 2.438 2.399 - 1TET H11 36 1.634 2.298 2.402 - 1TET H12 37 1.486 2.082 2.064 - 1TET H13 38 1.746 2.108 2.352 - 1TET H14 39 1.742 2.138 2.059 - 1TET H15 40 1.735 1.884 2.303 - 1TET H16 41 1.633 1.906 2.156 - 1TET H17 42 1.559 1.930 2.311 - 1TET H18 43 1.448 2.466 2.005 - 1TET H19 44 1.671 2.575 1.945 - 2TET C23 45 1.915 2.073 2.140 - 2TET O3 46 1.965 2.026 2.243 - 2TET C24 47 1.983 2.059 2.002 - 2TET C25 48 1.924 2.131 1.899 - 2TET C26 49 1.991 2.128 1.775 - 2TET C27 50 2.108 2.055 1.751 - 2TET C28 51 2.161 2.045 1.612 - 2TET C29 52 2.296 2.046 1.576 - 2TET C30 53 2.332 2.038 1.442 - 2TET C31 54 2.246 2.038 1.335 - 2TET O4 55 2.303 2.026 1.211 - 2TET C32 56 2.216 2.015 1.093 - 2TET C33 57 2.113 2.043 1.367 - 2TET C34 58 2.069 2.043 1.502 - 2TET C35 59 2.409 2.056 1.670 - 2TET C36 60 2.514 1.962 1.664 - 2TET C37 61 2.619 1.963 1.761 - 2TET C38 62 2.630 2.066 1.853 - 2TET C39 63 2.526 2.165 1.860 - 2TET C40 64 2.418 2.158 1.771 - 2TET C41 65 2.539 2.272 1.964 - 2TET N2 66 2.419 2.301 2.032 - 2TET C42 67 2.599 2.401 1.893 - 2TET C43 68 2.157 1.977 1.862 - 2TET C44 69 2.099 1.983 1.985 - 2TET H20 70 1.841 2.199 1.913 - 2TET H21 71 1.947 2.189 1.696 - 2TET H22 72 2.436 2.050 1.412 - 2TET H23 73 2.270 2.000 0.998 - 2TET H24 74 2.165 2.111 1.087 - 2TET H25 75 2.139 1.938 1.105 - 2TET H26 76 2.036 2.042 1.291 - 2TET H27 77 1.963 2.041 1.526 - 2TET H28 78 2.496 1.882 1.594 - 2TET H29 79 2.694 1.884 1.751 - 2TET H30 80 2.709 2.076 1.927 - 2TET H31 81 2.335 2.227 1.781 - 2TET H32 82 2.606 2.236 2.043 - 2TET H33 83 2.334 2.312 1.978 - 2TET H34 84 2.618 2.480 1.966 - 2TET H35 85 2.530 2.443 1.820 - 2TET H36 86 2.693 2.377 1.842 - 2TET H37 87 2.234 1.904 1.839 - 2TET H38 88 2.146 1.927 2.064 - 3TET C45 89 2.406 2.332 2.161 - 3TET O5 90 2.503 2.322 2.232 - 3TET C46 91 2.271 2.360 2.216 - 3TET C47 92 2.157 2.345 2.136 - 3TET C48 93 2.034 2.391 2.178 - 3TET C49 94 2.021 2.454 2.300 - 3TET C50 95 1.892 2.507 2.339 - 3TET C51 96 1.837 2.488 2.467 - 3TET C52 97 1.720 2.552 2.506 - 3TET C53 98 1.655 2.640 2.420 - 3TET O6 99 1.542 2.706 2.469 - 3TET C54 100 1.461 2.779 2.376 - 3TET C55 101 1.697 2.652 2.288 - 3TET C56 102 1.822 2.593 2.249 - 3TET C57 103 1.906 2.400 2.569 - 3TET C58 104 1.932 2.455 2.695 - 3TET C59 105 1.992 2.378 2.799 - 3TET C60 106 2.014 2.241 2.775 - 3TET C61 107 1.989 2.183 2.652 - 3TET C62 108 1.940 2.267 2.549 - 3TET C63 109 2.013 2.037 2.630 - 3TET N3 110 2.103 2.009 2.519 - 3TET C64 111 1.883 1.960 2.610 - 3TET C65 112 2.130 2.467 2.389 - 3TET C66 113 2.255 2.421 2.346 - 3TET H39 114 2.169 2.307 2.034 - 3TET H40 115 1.953 2.365 2.111 - 3TET H41 116 1.682 2.540 2.606 - 3TET H42 117 1.374 2.810 2.434 - 3TET H43 118 1.437 2.721 2.286 - 3TET H44 119 1.511 2.870 2.342 - 3TET H45 120 1.648 2.716 2.215 - 3TET H46 121 1.858 2.618 2.149 - 3TET H47 122 1.913 2.559 2.714 - 3TET H48 123 2.012 2.420 2.896 - 3TET H49 124 2.053 2.175 2.851 - 3TET H50 125 1.919 2.221 2.453 - 3TET H51 126 2.049 2.001 2.727 - 3TET H52 127 2.052 1.991 2.432 - 3TET H53 128 1.806 1.979 2.685 - 3TET H54 129 1.908 1.853 2.604 - 3TET H55 130 1.835 1.986 2.515 - 3TET H56 131 2.117 2.523 2.481 - 3TET H57 132 2.346 2.435 2.402 - 4TET C67 133 2.237 1.968 2.539 - 4TET O7 134 2.270 1.960 2.655 - 4TET C68 135 2.328 1.939 2.429 - 4TET C69 136 2.306 1.989 2.295 - 4TET C70 137 2.381 1.951 2.181 - 4TET C71 138 2.484 1.864 2.204 - 4TET C72 139 2.547 1.798 2.092 - 4TET C73 140 2.688 1.790 2.069 - 4TET C74 141 2.735 1.711 1.959 - 4TET C75 142 2.644 1.646 1.881 - 4TET O8 143 2.700 1.569 1.780 - 4TET C76 144 2.636 1.441 1.766 - 4TET C77 145 2.505 1.655 1.894 - 4TET C78 146 2.458 1.728 2.005 - 4TET C79 147 2.787 1.863 2.155 - 4TET C80 148 2.906 1.798 2.184 - 4TET C81 149 3.008 1.856 2.253 - 4TET C82 150 2.993 1.986 2.300 - 4TET C83 151 2.871 2.059 2.290 - 4TET C84 152 2.766 1.988 2.220 - 4TET C85 153 2.866 2.193 2.348 - 4TET N4 154 2.735 2.214 2.407 - 4TET C86 155 2.895 2.300 2.241 - 4TET C87 156 2.518 1.817 2.332 - 4TET C88 157 2.441 1.857 2.445 - 4TET H58 158 2.228 2.063 2.282 - 4TET H59 159 2.367 1.987 2.080 - 4TET H60 160 2.840 1.700 1.932 - 4TET H61 161 2.606 1.396 1.861 - 4TET H62 162 2.710 1.375 1.722 - 4TET H63 163 2.548 1.447 1.701 - 4TET H64 164 2.436 1.595 1.835 - 4TET H65 165 2.356 1.719 2.038 - 4TET H66 166 2.932 1.702 2.142 - 4TET H67 167 3.105 1.810 2.260 - 4TET H68 168 3.075 2.032 2.353 - 4TET H69 169 2.668 2.031 2.197 - 4TET H70 170 2.941 2.197 2.428 - 4TET H71 171 2.656 2.202 2.346 - 4TET H72 172 2.995 2.288 2.199 - 4TET H73 173 2.891 2.401 2.284 - 4TET H74 174 2.823 2.297 2.158 - 4TET H75 175 2.602 1.748 2.340 - 4TET H76 176 2.471 1.817 2.541 - 5CAP C89 177 2.000 2.542 1.574 - 5CAP O9 178 1.866 2.500 1.614 - 5CAP H77 179 2.004 2.560 1.466 - 5CAP H78 180 2.068 2.463 1.608 - 5CAP H79 181 2.025 2.629 1.635 - 6CAP C90 182 2.592 2.383 2.785 - 6CAP C91 183 2.523 2.280 2.689 - 6CAP C92 184 2.372 2.303 2.676 - 6CAP C93 185 2.550 2.146 2.762 - 6CAP O10 186 2.574 2.282 2.554 - 6CAP C94 187 2.706 2.250 2.533 - 6CAP O11 188 2.799 2.258 2.609 - 6CAP H80 189 2.569 2.366 2.891 - 6CAP H81 190 2.556 2.483 2.758 - 6CAP H82 191 2.703 2.384 2.785 - 6CAP H83 192 2.331 2.321 2.776 - 6CAP H84 193 2.331 2.213 2.628 - 6CAP H85 194 2.369 2.392 2.612 - 6CAP H86 195 2.531 2.058 2.699 - 6CAP H87 196 2.655 2.138 2.791 - 6CAP H88 197 2.485 2.131 2.848 - 4.33511 4.33511 4.33511 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 283800.0 - 197 - 1TET C1 1 1.944 2.430 1.742 - 1TET O1 2 2.034 2.406 1.820 - 1TET C2 3 1.805 2.419 1.791 - 1TET C3 4 1.708 2.374 1.703 - 1TET C4 5 1.577 2.356 1.737 - 1TET C5 6 1.534 2.380 1.870 - 1TET C6 7 1.387 2.354 1.904 - 1TET C7 8 1.334 2.323 2.036 - 1TET C8 9 1.196 2.321 2.052 - 1TET C9 10 1.104 2.339 1.943 - 1TET O2 11 0.971 2.336 1.975 - 1TET C10 12 0.873 2.399 1.889 - 1TET C11 13 1.154 2.371 1.814 - 1TET C12 14 1.293 2.369 1.796 - 1TET C13 15 1.419 2.288 2.151 - 1TET C14 16 1.396 2.348 2.276 - 1TET C15 17 1.478 2.320 2.385 - 1TET C16 18 1.588 2.232 2.370 - 1TET C17 19 1.613 2.168 2.245 - 1TET C18 20 1.523 2.197 2.140 - 1TET C19 21 1.722 2.065 2.239 - 1TET N1 22 1.784 2.057 2.107 - 1TET C20 23 1.647 1.928 2.258 - 1TET C21 24 1.633 2.430 1.956 - 1TET C22 25 1.769 2.451 1.918 - 1TET H1 26 1.729 2.343 1.601 - 1TET H2 27 1.502 2.318 1.668 - 1TET H3 28 1.147 2.299 2.146 - 1TET H4 29 0.863 2.346 1.794 - 1TET H5 30 0.893 2.505 1.873 - 1TET H6 31 0.780 2.398 1.945 - 1TET H7 32 1.093 2.401 1.730 - 1TET H8 33 1.328 2.403 1.699 - 1TET H9 34 1.321 2.425 2.288 - 1TET H10 35 1.456 2.371 2.479 - 1TET H11 36 1.649 2.215 2.458 - 1TET H12 37 1.541 2.145 2.047 - 1TET H13 38 1.793 2.082 2.320 - 1TET H14 39 1.735 2.092 2.026 - 1TET H15 40 1.565 1.954 2.326 - 1TET H16 41 1.712 1.849 2.297 - 1TET H17 42 1.598 1.897 2.166 - 1TET H18 43 1.604 2.456 2.057 - 1TET H19 44 1.841 2.497 1.986 - 2TET C23 45 1.905 1.993 2.091 - 2TET O3 46 1.957 1.949 2.194 - 2TET C24 47 1.974 1.991 1.963 - 2TET C25 48 1.929 2.067 1.852 - 2TET C26 49 1.994 2.076 1.727 - 2TET C27 50 2.107 1.994 1.709 - 2TET C28 51 2.169 1.979 1.577 - 2TET C29 52 2.309 1.986 1.542 - 2TET C30 53 2.353 1.956 1.413 - 2TET C31 54 2.264 1.927 1.310 - 2TET O4 55 2.311 1.886 1.191 - 2TET C32 56 2.219 1.878 1.079 - 2TET C33 57 2.122 1.930 1.336 - 2TET C34 58 2.082 1.946 1.474 - 2TET C35 59 2.406 2.024 1.649 - 2TET C36 60 2.533 1.957 1.658 - 2TET C37 61 2.627 1.991 1.756 - 2TET C38 62 2.599 2.092 1.843 - 2TET C39 63 2.483 2.171 1.826 - 2TET C40 64 2.390 2.137 1.728 - 2TET C41 65 2.449 2.296 1.914 - 2TET N2 66 2.324 2.272 1.988 - 2TET C42 67 2.432 2.424 1.832 - 2TET C43 68 2.160 1.914 1.814 - 2TET C44 69 2.091 1.913 1.938 - 2TET H20 70 1.842 2.132 1.860 - 2TET H21 71 1.947 2.126 1.643 - 2TET H22 72 2.460 1.961 1.398 - 2TET H23 73 2.278 1.880 0.987 - 2TET H24 74 2.150 1.964 1.072 - 2TET H25 75 2.162 1.785 1.080 - 2TET H26 76 2.045 1.914 1.261 - 2TET H27 77 1.978 1.925 1.498 - 2TET H28 78 2.565 1.880 1.588 - 2TET H29 79 2.718 1.932 1.758 - 2TET H30 80 2.668 2.111 1.925 - 2TET H31 81 2.297 2.192 1.715 - 2TET H32 82 2.530 2.317 1.984 - 2TET H33 83 2.234 2.294 1.945 - 2TET H34 84 2.386 2.499 1.898 - 2TET H35 85 2.368 2.400 1.746 - 2TET H36 86 2.524 2.465 1.792 - 2TET H37 87 2.242 1.851 1.784 - 2TET H38 88 2.130 1.854 2.020 - 3TET C45 89 2.325 2.275 2.127 - 3TET O5 90 2.428 2.242 2.186 - 3TET C46 91 2.201 2.319 2.199 - 3TET C47 92 2.078 2.309 2.135 - 3TET C48 93 1.957 2.347 2.192 - 3TET C49 94 1.959 2.395 2.323 - 3TET C50 95 1.834 2.444 2.388 - 3TET C51 96 1.815 2.439 2.528 - 3TET C52 97 1.714 2.511 2.582 - 3TET C53 98 1.623 2.587 2.510 - 3TET O6 99 1.526 2.656 2.579 - 3TET C54 100 1.472 2.781 2.519 - 3TET C55 101 1.637 2.589 2.367 - 3TET C56 102 1.743 2.521 2.310 - 3TET C57 103 1.887 2.347 2.621 - 3TET C58 104 1.935 2.399 2.750 - 3TET C59 105 2.011 2.314 2.831 - 3TET C60 106 2.033 2.180 2.787 - 3TET C61 107 1.984 2.132 2.669 - 3TET C62 108 1.918 2.214 2.581 - 3TET C63 109 2.002 1.989 2.633 - 3TET N3 110 2.098 1.979 2.525 - 3TET C64 111 1.873 1.914 2.586 - 3TET C65 112 2.081 2.399 2.390 - 3TET C66 113 2.198 2.350 2.333 - 3TET H39 114 2.073 2.274 2.033 - 3TET H40 115 1.860 2.323 2.150 - 3TET H41 116 1.702 2.508 2.689 - 3TET H42 117 1.555 2.843 2.485 - 3TET H43 118 1.420 2.845 2.592 - 3TET H44 119 1.393 2.754 2.449 - 3TET H45 120 1.573 2.642 2.296 - 3TET H46 121 1.761 2.543 2.206 - 3TET H47 122 1.920 2.502 2.780 - 3TET H48 123 2.056 2.345 2.925 - 3TET H49 124 2.086 2.112 2.854 - 3TET H50 125 1.885 2.180 2.484 - 3TET H51 126 2.044 1.942 2.723 - 3TET H52 127 2.065 2.003 2.432 - 3TET H53 128 1.889 1.807 2.577 - 3TET H54 129 1.842 1.954 2.489 - 3TET H55 130 1.796 1.915 2.665 - 3TET H56 131 2.097 2.446 2.486 - 3TET H57 132 2.293 2.362 2.381 - 4TET C67 133 2.226 1.932 2.534 - 4TET O7 134 2.268 1.912 2.647 - 4TET C68 135 2.325 1.917 2.418 - 4TET C69 136 2.295 1.950 2.281 - 4TET C70 137 2.372 1.914 2.174 - 4TET C71 138 2.499 1.855 2.197 - 4TET C72 139 2.583 1.793 2.092 - 4TET C73 140 2.723 1.802 2.093 - 4TET C74 141 2.797 1.729 2.002 - 4TET C75 142 2.737 1.643 1.914 - 4TET O8 143 2.819 1.570 1.838 - 4TET C76 144 2.769 1.503 1.720 - 4TET C77 145 2.596 1.632 1.913 - 4TET C78 146 2.521 1.706 2.002 - 4TET C79 147 2.801 1.901 2.172 - 4TET C80 148 2.926 1.863 2.225 - 4TET C81 149 3.005 1.955 2.295 - 4TET C82 150 2.959 2.082 2.319 - 4TET C83 151 2.829 2.120 2.274 - 4TET C84 152 2.758 2.031 2.201 - 4TET C85 153 2.775 2.263 2.299 - 4TET N4 154 2.648 2.260 2.368 - 4TET C86 155 2.770 2.329 2.162 - 4TET C87 156 2.538 1.830 2.331 - 4TET C88 157 2.451 1.859 2.438 - 4TET H58 158 2.197 1.996 2.268 - 4TET H59 159 2.335 1.931 2.073 - 4TET H60 160 2.905 1.732 1.985 - 4TET H61 161 2.855 1.472 1.659 - 4TET H62 162 2.712 1.564 1.649 - 4TET H63 163 2.711 1.416 1.750 - 4TET H64 164 2.548 1.572 1.836 - 4TET H65 165 2.415 1.691 2.012 - 4TET H66 166 2.968 1.765 2.209 - 4TET H67 167 3.102 1.923 2.334 - 4TET H68 168 3.006 2.154 2.385 - 4TET H69 169 2.664 2.062 2.154 - 4TET H70 170 2.842 2.317 2.367 - 4TET H71 171 2.571 2.248 2.302 - 4TET H72 172 2.689 2.286 2.102 - 4TET H73 173 2.861 2.309 2.104 - 4TET H74 174 2.757 2.438 2.169 - 4TET H75 175 2.636 1.786 2.345 - 4TET H76 176 2.477 1.838 2.541 - 5CAP C89 177 2.098 2.526 1.588 - 5CAP O9 178 1.964 2.477 1.611 - 5CAP H77 179 2.128 2.609 1.653 - 5CAP H78 180 2.105 2.555 1.484 - 5CAP H79 181 2.168 2.442 1.606 - 6CAP C90 182 2.540 2.456 2.735 - 6CAP C91 183 2.470 2.332 2.682 - 6CAP C92 184 2.316 2.361 2.685 - 6CAP C93 185 2.497 2.214 2.772 - 6CAP O10 186 2.504 2.306 2.543 - 6CAP C94 187 2.634 2.276 2.507 - 6CAP O11 188 2.730 2.267 2.581 - 6CAP H80 189 2.496 2.477 2.833 - 6CAP H81 190 2.530 2.540 2.667 - 6CAP H82 191 2.648 2.441 2.746 - 6CAP H83 192 2.264 2.275 2.640 - 6CAP H84 193 2.298 2.451 2.627 - 6CAP H85 194 2.278 2.379 2.786 - 6CAP H86 195 2.604 2.194 2.776 - 6CAP H87 196 2.461 2.233 2.873 - 6CAP H88 197 2.444 2.125 2.738 - 4.32018 4.32018 4.32018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284400.0 - 197 - 1TET C1 1 1.936 2.423 1.753 - 1TET O1 2 2.013 2.429 1.848 - 1TET C2 3 1.793 2.408 1.796 - 1TET C3 4 1.705 2.339 1.714 - 1TET C4 5 1.572 2.318 1.754 - 1TET C5 6 1.519 2.381 1.866 - 1TET C6 7 1.372 2.373 1.895 - 1TET C7 8 1.323 2.341 2.027 - 1TET C8 9 1.182 2.341 2.046 - 1TET C9 10 1.094 2.368 1.938 - 1TET O2 11 0.965 2.377 1.981 - 1TET C10 12 0.866 2.351 1.886 - 1TET C11 13 1.151 2.383 1.809 - 1TET C12 14 1.283 2.393 1.789 - 1TET C13 15 1.404 2.302 2.139 - 1TET C14 16 1.408 2.377 2.256 - 1TET C15 17 1.494 2.341 2.360 - 1TET C16 18 1.589 2.238 2.340 - 1TET C17 19 1.585 2.157 2.223 - 1TET C18 20 1.488 2.193 2.125 - 1TET C19 21 1.679 2.040 2.197 - 1TET N1 22 1.777 2.084 2.103 - 1TET C20 23 1.603 1.918 2.141 - 1TET C21 24 1.606 2.457 1.946 - 1TET C22 25 1.741 2.464 1.913 - 1TET H1 26 1.738 2.283 1.626 - 1TET H2 27 1.508 2.257 1.691 - 1TET H3 28 1.149 2.328 2.148 - 1TET H4 29 0.882 2.410 1.795 - 1TET H5 30 0.773 2.380 1.933 - 1TET H6 31 0.853 2.243 1.873 - 1TET H7 32 1.085 2.409 1.726 - 1TET H8 33 1.311 2.421 1.687 - 1TET H9 34 1.343 2.464 2.259 - 1TET H10 35 1.494 2.409 2.445 - 1TET H11 36 1.669 2.219 2.409 - 1TET H12 37 1.483 2.142 2.029 - 1TET H13 38 1.707 2.013 2.299 - 1TET H14 39 1.739 2.107 2.011 - 1TET H15 40 1.513 1.898 2.200 - 1TET H16 41 1.669 1.831 2.151 - 1TET H17 42 1.578 1.923 2.035 - 1TET H18 43 1.560 2.504 2.033 - 1TET H19 44 1.809 2.522 1.975 - 2TET C23 45 1.903 2.029 2.104 - 2TET O3 46 1.941 1.974 2.207 - 2TET C24 47 1.977 2.017 1.977 - 2TET C25 48 1.933 2.092 1.866 - 2TET C26 49 1.996 2.072 1.743 - 2TET C27 50 2.113 1.996 1.733 - 2TET C28 51 2.176 1.963 1.607 - 2TET C29 52 2.313 1.983 1.578 - 2TET C30 53 2.356 1.959 1.449 - 2TET C31 54 2.276 1.899 1.350 - 2TET O4 55 2.337 1.860 1.237 - 2TET C32 56 2.262 1.772 1.151 - 2TET C33 57 2.141 1.878 1.379 - 2TET C34 58 2.092 1.904 1.511 - 2TET C35 59 2.407 2.047 1.670 - 2TET C36 60 2.530 1.981 1.690 - 2TET C37 61 2.624 2.025 1.786 - 2TET C38 62 2.598 2.149 1.851 - 2TET C39 63 2.477 2.217 1.826 - 2TET C40 64 2.386 2.165 1.736 - 2TET C41 65 2.447 2.345 1.907 - 2TET N2 66 2.334 2.306 1.988 - 2TET C42 67 2.393 2.460 1.817 - 2TET C43 68 2.157 1.928 1.843 - 2TET C44 69 2.087 1.932 1.968 - 2TET H20 70 1.852 2.165 1.873 - 2TET H21 71 1.949 2.111 1.653 - 2TET H22 72 2.460 1.976 1.424 - 2TET H23 73 2.327 1.712 1.089 - 2TET H24 74 2.202 1.829 1.080 - 2TET H25 75 2.197 1.700 1.201 - 2TET H26 76 2.072 1.838 1.305 - 2TET H27 77 1.986 1.891 1.525 - 2TET H28 78 2.539 1.883 1.641 - 2TET H29 79 2.706 1.961 1.816 - 2TET H30 80 2.671 2.180 1.925 - 2TET H31 81 2.293 2.216 1.715 - 2TET H32 82 2.536 2.385 1.958 - 2TET H33 83 2.241 2.342 1.964 - 2TET H34 84 2.300 2.431 1.767 - 2TET H35 85 2.464 2.498 1.743 - 2TET H36 86 2.376 2.545 1.885 - 2TET H37 87 2.245 1.865 1.835 - 2TET H38 88 2.119 1.869 2.049 - 3TET C45 89 2.345 2.289 2.130 - 3TET O5 90 2.458 2.281 2.181 - 3TET C46 91 2.225 2.319 2.208 - 3TET C47 92 2.097 2.315 2.149 - 3TET C48 93 1.984 2.361 2.218 - 3TET C49 94 1.994 2.412 2.343 - 3TET C50 95 1.883 2.470 2.409 - 3TET C51 96 1.853 2.455 2.545 - 3TET C52 97 1.739 2.519 2.594 - 3TET C53 98 1.655 2.608 2.514 - 3TET O6 99 1.544 2.656 2.583 - 3TET C54 100 1.457 2.730 2.505 - 3TET C55 101 1.690 2.626 2.384 - 3TET C56 102 1.805 2.558 2.331 - 3TET C57 103 1.915 2.353 2.636 - 3TET C58 104 1.969 2.384 2.764 - 3TET C59 105 2.023 2.282 2.847 - 3TET C60 106 2.028 2.149 2.799 - 3TET C61 107 1.982 2.113 2.675 - 3TET C62 108 1.928 2.216 2.596 - 3TET C63 109 1.981 1.977 2.617 - 3TET N3 110 2.083 1.960 2.505 - 3TET C64 111 1.836 1.940 2.575 - 3TET C65 112 2.118 2.420 2.405 - 3TET C66 113 2.232 2.370 2.342 - 3TET H39 114 2.086 2.284 2.045 - 3TET H40 115 1.885 2.351 2.174 - 3TET H41 116 1.701 2.495 2.692 - 3TET H42 117 1.433 2.665 2.420 - 3TET H43 118 1.490 2.829 2.475 - 3TET H44 119 1.367 2.745 2.565 - 3TET H45 120 1.631 2.691 2.321 - 3TET H46 121 1.831 2.578 2.226 - 3TET H47 122 1.954 2.482 2.810 - 3TET H48 123 2.058 2.299 2.948 - 3TET H49 124 2.078 2.074 2.860 - 3TET H50 125 1.896 2.190 2.496 - 3TET H51 126 2.020 1.910 2.696 - 3TET H52 127 2.056 1.990 2.410 - 3TET H53 128 1.854 1.843 2.526 - 3TET H54 129 1.797 2.016 2.508 - 3TET H55 130 1.771 1.924 2.661 - 3TET H56 131 2.119 2.459 2.506 - 3TET H57 132 2.330 2.382 2.388 - 4TET C67 133 2.218 1.950 2.529 - 4TET O7 134 2.260 1.930 2.641 - 4TET C68 135 2.314 1.934 2.415 - 4TET C69 136 2.286 1.981 2.281 - 4TET C70 137 2.376 1.947 2.177 - 4TET C71 138 2.493 1.877 2.195 - 4TET C72 139 2.570 1.817 2.080 - 4TET C73 140 2.714 1.827 2.072 - 4TET C74 141 2.781 1.753 1.972 - 4TET C75 142 2.709 1.672 1.888 - 4TET O8 143 2.790 1.611 1.797 - 4TET C76 144 2.724 1.540 1.689 - 4TET C77 145 2.574 1.657 1.895 - 4TET C78 146 2.499 1.735 1.991 - 4TET C79 147 2.796 1.913 2.156 - 4TET C80 148 2.927 1.867 2.191 - 4TET C81 149 3.007 1.942 2.273 - 4TET C82 150 2.972 2.071 2.313 - 4TET C83 151 2.847 2.125 2.277 - 4TET C84 152 2.757 2.043 2.200 - 4TET C85 153 2.807 2.266 2.306 - 4TET N4 154 2.677 2.282 2.377 - 4TET C86 155 2.804 2.344 2.174 - 4TET C87 156 2.525 1.833 2.326 - 4TET C88 157 2.434 1.863 2.434 - 4TET H58 158 2.200 2.044 2.261 - 4TET H59 159 2.352 1.990 2.081 - 4TET H60 160 2.887 1.767 1.953 - 4TET H61 161 2.680 1.448 1.728 - 4TET H62 162 2.802 1.517 1.616 - 4TET H63 163 2.648 1.595 1.634 - 4TET H64 164 2.522 1.604 1.816 - 4TET H65 165 2.391 1.747 1.990 - 4TET H66 166 2.966 1.767 2.173 - 4TET H67 167 3.102 1.900 2.304 - 4TET H68 168 3.049 2.129 2.363 - 4TET H69 169 2.658 2.074 2.170 - 4TET H70 170 2.885 2.306 2.372 - 4TET H71 171 2.590 2.277 2.323 - 4TET H72 172 2.707 2.333 2.124 - 4TET H73 173 2.878 2.306 2.103 - 4TET H74 174 2.827 2.449 2.189 - 4TET H75 175 2.616 1.786 2.359 - 4TET H76 176 2.461 1.824 2.532 - 5CAP C89 177 2.080 2.485 1.568 - 5CAP O9 178 1.969 2.410 1.621 - 5CAP H77 179 2.173 2.428 1.576 - 5CAP H78 180 2.100 2.577 1.624 - 5CAP H79 181 2.056 2.504 1.462 - 6CAP C90 182 2.562 2.404 2.765 - 6CAP C91 183 2.487 2.299 2.683 - 6CAP C92 184 2.341 2.330 2.681 - 6CAP C93 185 2.500 2.162 2.752 - 6CAP O10 186 2.525 2.302 2.545 - 6CAP C94 187 2.650 2.265 2.512 - 6CAP O11 188 2.746 2.225 2.584 - 6CAP H80 189 2.570 2.500 2.712 - 6CAP H81 190 2.663 2.369 2.788 - 6CAP H82 191 2.510 2.422 2.860 - 6CAP H83 192 2.325 2.436 2.655 - 6CAP H84 193 2.304 2.317 2.783 - 6CAP H85 194 2.282 2.265 2.617 - 6CAP H86 195 2.602 2.143 2.785 - 6CAP H87 196 2.439 2.156 2.843 - 6CAP H88 197 2.469 2.082 2.685 - 4.31148 4.31148 4.31148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284600.0 - 197 - 1TET C1 1 1.967 2.348 1.711 - 1TET O1 2 2.056 2.346 1.793 - 1TET C2 3 1.827 2.355 1.758 - 1TET C3 4 1.722 2.320 1.675 - 1TET C4 5 1.584 2.327 1.717 - 1TET C5 6 1.556 2.376 1.846 - 1TET C6 7 1.414 2.400 1.885 - 1TET C7 8 1.353 2.382 2.019 - 1TET C8 9 1.216 2.421 2.050 - 1TET C9 10 1.142 2.483 1.958 - 1TET O2 11 1.013 2.526 1.993 - 1TET C10 12 0.926 2.571 1.888 - 1TET C11 13 1.204 2.509 1.831 - 1TET C12 14 1.332 2.460 1.790 - 1TET C13 15 1.424 2.316 2.134 - 1TET C14 16 1.416 2.372 2.262 - 1TET C15 17 1.475 2.304 2.373 - 1TET C16 18 1.543 2.183 2.349 - 1TET C17 19 1.554 2.127 2.223 - 1TET C18 20 1.498 2.197 2.117 - 1TET C19 21 1.632 2.002 2.209 - 1TET N1 22 1.729 2.022 2.105 - 1TET C20 23 1.543 1.883 2.166 - 1TET C21 24 1.663 2.415 1.929 - 1TET C22 25 1.799 2.394 1.891 - 1TET H1 26 1.725 2.287 1.572 - 1TET H2 27 1.504 2.297 1.650 - 1TET H3 28 1.169 2.408 2.148 - 1TET H4 29 0.972 2.656 1.837 - 1TET H5 30 0.830 2.594 1.936 - 1TET H6 31 0.897 2.488 1.823 - 1TET H7 32 1.142 2.549 1.752 - 1TET H8 33 1.367 2.477 1.687 - 1TET H9 34 1.361 2.465 2.271 - 1TET H10 35 1.476 2.344 2.473 - 1TET H11 36 1.589 2.137 2.435 - 1TET H12 37 1.505 2.158 2.016 - 1TET H13 38 1.677 1.975 2.304 - 1TET H14 39 1.688 2.061 2.020 - 1TET H15 40 1.468 1.853 2.240 - 1TET H16 41 1.598 1.790 2.150 - 1TET H17 42 1.488 1.907 2.074 - 1TET H18 43 1.639 2.466 2.022 - 1TET H19 44 1.883 2.422 1.953 - 2TET C23 45 1.866 2.007 2.113 - 2TET O3 46 1.917 1.971 2.218 - 2TET C24 47 1.941 1.992 1.986 - 2TET C25 48 1.895 2.031 1.856 - 2TET C26 49 1.967 2.022 1.739 - 2TET C27 50 2.095 1.965 1.741 - 2TET C28 51 2.169 1.934 1.613 - 2TET C29 52 2.304 1.966 1.587 - 2TET C30 53 2.357 1.932 1.460 - 2TET C31 54 2.284 1.854 1.370 - 2TET O4 55 2.347 1.822 1.255 - 2TET C32 56 2.292 1.709 1.185 - 2TET C33 57 2.149 1.827 1.395 - 2TET C34 58 2.095 1.859 1.522 - 2TET C35 59 2.399 2.030 1.676 - 2TET C36 60 2.536 1.989 1.674 - 2TET C37 61 2.634 2.049 1.750 - 2TET C38 62 2.601 2.156 1.830 - 2TET C39 63 2.466 2.205 1.833 - 2TET C40 64 2.369 2.138 1.757 - 2TET C41 65 2.431 2.330 1.918 - 2TET N2 66 2.311 2.323 1.995 - 2TET C42 67 2.420 2.455 1.824 - 2TET C43 68 2.150 1.938 1.869 - 2TET C44 69 2.075 1.950 1.985 - 2TET H20 70 1.800 2.077 1.844 - 2TET H21 71 1.925 2.044 1.641 - 2TET H22 72 2.460 1.954 1.433 - 2TET H23 73 2.268 1.628 1.256 - 2TET H24 74 2.358 1.660 1.113 - 2TET H25 75 2.197 1.739 1.139 - 2TET H26 76 2.085 1.781 1.320 - 2TET H27 77 1.991 1.835 1.541 - 2TET H28 78 2.570 1.900 1.621 - 2TET H29 79 2.736 2.013 1.747 - 2TET H30 80 2.679 2.204 1.888 - 2TET H31 81 2.268 2.179 1.762 - 2TET H32 82 2.513 2.348 1.987 - 2TET H33 83 2.227 2.350 1.945 - 2TET H34 84 2.331 2.452 1.761 - 2TET H35 85 2.507 2.471 1.759 - 2TET H36 86 2.422 2.549 1.879 - 2TET H37 87 2.246 1.887 1.876 - 2TET H38 88 2.130 1.921 2.075 - 3TET C45 89 2.308 2.322 2.131 - 3TET O5 90 2.409 2.295 2.203 - 3TET C46 91 2.187 2.354 2.204 - 3TET C47 92 2.056 2.342 2.150 - 3TET C48 93 1.942 2.381 2.223 - 3TET C49 94 1.951 2.413 2.364 - 3TET C50 95 1.835 2.471 2.441 - 3TET C51 96 1.804 2.443 2.579 - 3TET C52 97 1.696 2.512 2.643 - 3TET C53 98 1.604 2.588 2.567 - 3TET O6 99 1.498 2.644 2.629 - 3TET C54 100 1.379 2.671 2.551 - 3TET C55 101 1.633 2.611 2.427 - 3TET C56 102 1.741 2.546 2.370 - 3TET C57 103 1.883 2.349 2.659 - 3TET C58 104 1.927 2.386 2.785 - 3TET C59 105 1.989 2.290 2.861 - 3TET C60 106 2.018 2.159 2.817 - 3TET C61 107 1.987 2.126 2.680 - 3TET C62 108 1.913 2.218 2.607 - 3TET C63 109 2.010 1.984 2.634 - 3TET N3 110 2.096 1.976 2.515 - 3TET C64 111 1.874 1.914 2.605 - 3TET C65 112 2.083 2.424 2.414 - 3TET C66 113 2.197 2.395 2.337 - 3TET H39 114 2.040 2.297 2.053 - 3TET H40 115 1.846 2.382 2.174 - 3TET H41 116 1.678 2.501 2.749 - 3TET H42 117 1.359 2.603 2.468 - 3TET H43 118 1.387 2.773 2.511 - 3TET H44 119 1.295 2.664 2.619 - 3TET H45 120 1.566 2.668 2.363 - 3TET H46 121 1.759 2.564 2.264 - 3TET H47 122 1.902 2.485 2.825 - 3TET H48 123 2.023 2.322 2.959 - 3TET H49 124 2.056 2.084 2.885 - 3TET H50 125 1.873 2.190 2.510 - 3TET H51 126 2.050 1.932 2.721 - 3TET H52 127 2.062 1.997 2.421 - 3TET H53 128 1.901 1.809 2.588 - 3TET H54 129 1.831 1.960 2.515 - 3TET H55 130 1.800 1.920 2.685 - 3TET H56 131 2.105 2.441 2.519 - 3TET H57 132 2.292 2.396 2.391 - 4TET C67 133 2.233 1.951 2.520 - 4TET O7 134 2.282 1.938 2.630 - 4TET C68 135 2.319 1.939 2.399 - 4TET C69 136 2.283 1.991 2.276 - 4TET C70 137 2.365 1.969 2.165 - 4TET C71 138 2.487 1.892 2.173 - 4TET C72 139 2.557 1.842 2.055 - 4TET C73 140 2.696 1.857 2.037 - 4TET C74 141 2.758 1.789 1.929 - 4TET C75 142 2.686 1.719 1.832 - 4TET O8 143 2.741 1.652 1.727 - 4TET C76 144 2.876 1.672 1.690 - 4TET C77 145 2.550 1.716 1.845 - 4TET C78 146 2.485 1.778 1.954 - 4TET C79 147 2.783 1.940 2.123 - 4TET C80 148 2.906 1.888 2.175 - 4TET C81 149 2.987 1.965 2.262 - 4TET C82 150 2.949 2.099 2.293 - 4TET C83 151 2.829 2.148 2.237 - 4TET C84 152 2.745 2.075 2.152 - 4TET C85 153 2.790 2.288 2.278 - 4TET N4 154 2.666 2.284 2.350 - 4TET C86 155 2.771 2.372 2.156 - 4TET C87 156 2.528 1.858 2.300 - 4TET C88 157 2.441 1.874 2.408 - 4TET H58 158 2.188 2.041 2.259 - 4TET H59 159 2.348 2.009 2.065 - 4TET H60 160 2.866 1.795 1.916 - 4TET H61 161 2.894 1.780 1.682 - 4TET H62 162 2.890 1.636 1.588 - 4TET H63 163 2.948 1.626 1.757 - 4TET H64 164 2.486 1.662 1.776 - 4TET H65 165 2.377 1.763 1.956 - 4TET H66 166 2.944 1.790 2.150 - 4TET H67 167 3.080 1.927 2.303 - 4TET H68 168 2.996 2.158 2.372 - 4TET H69 169 2.653 2.122 2.118 - 4TET H70 170 2.874 2.329 2.336 - 4TET H71 171 2.576 2.264 2.305 - 4TET H72 172 2.701 2.329 2.083 - 4TET H73 173 2.862 2.370 2.095 - 4TET H74 174 2.745 2.475 2.182 - 4TET H75 175 2.620 1.799 2.301 - 4TET H76 176 2.466 1.830 2.504 - 5CAP C89 177 2.122 2.306 1.542 - 5CAP O9 178 1.987 2.325 1.580 - 5CAP H77 179 2.151 2.203 1.566 - 5CAP H78 180 2.186 2.371 1.603 - 5CAP H79 181 2.145 2.323 1.437 - 6CAP C90 182 2.578 2.385 2.770 - 6CAP C91 183 2.513 2.270 2.686 - 6CAP C92 184 2.361 2.270 2.698 - 6CAP C93 185 2.556 2.128 2.742 - 6CAP O10 186 2.535 2.293 2.544 - 6CAP C94 187 2.661 2.281 2.486 - 6CAP O11 188 2.760 2.272 2.547 - 6CAP H80 189 2.556 2.486 2.735 - 6CAP H81 190 2.687 2.374 2.765 - 6CAP H82 191 2.540 2.378 2.872 - 6CAP H83 192 2.317 2.208 2.620 - 6CAP H84 193 2.323 2.371 2.678 - 6CAP H85 194 2.324 2.242 2.796 - 6CAP H86 195 2.664 2.119 2.733 - 6CAP H87 196 2.524 2.113 2.845 - 6CAP H88 197 2.512 2.057 2.671 - 4.31842 4.31842 4.31842 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284800.0 - 197 - 1TET C1 1 1.983 2.405 1.739 - 1TET O1 2 2.070 2.436 1.825 - 1TET C2 3 1.841 2.384 1.779 - 1TET C3 4 1.750 2.311 1.693 - 1TET C4 5 1.612 2.316 1.721 - 1TET C5 6 1.558 2.380 1.833 - 1TET C6 7 1.413 2.379 1.858 - 1TET C7 8 1.359 2.349 1.988 - 1TET C8 9 1.216 2.340 2.000 - 1TET C9 10 1.136 2.349 1.891 - 1TET O2 11 0.997 2.341 1.900 - 1TET C10 12 0.936 2.246 1.806 - 1TET C11 13 1.191 2.372 1.768 - 1TET C12 14 1.328 2.380 1.746 - 1TET C13 15 1.432 2.329 2.113 - 1TET C14 16 1.396 2.399 2.229 - 1TET C15 17 1.457 2.378 2.353 - 1TET C16 18 1.556 2.282 2.358 - 1TET C17 19 1.582 2.197 2.248 - 1TET C18 20 1.518 2.220 2.123 - 1TET C19 21 1.690 2.084 2.259 - 1TET N1 22 1.756 2.063 2.131 - 1TET C20 23 1.628 1.953 2.304 - 1TET C21 24 1.648 2.447 1.918 - 1TET C22 25 1.790 2.452 1.892 - 1TET H1 26 1.778 2.264 1.599 - 1TET H2 27 1.551 2.268 1.644 - 1TET H3 28 1.168 2.316 2.094 - 1TET H4 29 0.930 2.299 1.711 - 1TET H5 30 0.837 2.221 1.845 - 1TET H6 31 0.991 2.153 1.793 - 1TET H7 32 1.127 2.385 1.682 - 1TET H8 33 1.367 2.400 1.646 - 1TET H9 34 1.324 2.479 2.215 - 1TET H10 35 1.426 2.442 2.435 - 1TET H11 36 1.615 2.268 2.448 - 1TET H12 37 1.538 2.158 2.036 - 1TET H13 38 1.765 2.110 2.336 - 1TET H14 39 1.692 2.068 2.052 - 1TET H15 40 1.591 1.971 2.405 - 1TET H16 41 1.699 1.870 2.296 - 1TET H17 42 1.547 1.929 2.233 - 1TET H18 43 1.627 2.505 2.006 - 1TET H19 44 1.856 2.506 1.960 - 2TET C23 45 1.888 2.013 2.119 - 2TET O3 46 1.957 1.992 2.219 - 2TET C24 47 1.945 1.992 1.989 - 2TET C25 48 1.891 2.052 1.872 - 2TET C26 49 1.952 2.045 1.749 - 2TET C27 50 2.077 1.989 1.736 - 2TET C28 51 2.140 1.972 1.598 - 2TET C29 52 2.275 1.984 1.568 - 2TET C30 53 2.319 1.977 1.436 - 2TET C31 54 2.234 1.948 1.333 - 2TET O4 55 2.283 1.933 1.203 - 2TET C32 56 2.201 1.904 1.093 - 2TET C33 57 2.097 1.929 1.365 - 2TET C34 58 2.050 1.946 1.494 - 2TET C35 59 2.377 2.028 1.673 - 2TET C36 60 2.503 1.964 1.686 - 2TET C37 61 2.601 2.004 1.781 - 2TET C38 62 2.578 2.122 1.855 - 2TET C39 63 2.457 2.190 1.844 - 2TET C40 64 2.358 2.138 1.757 - 2TET C41 65 2.435 2.319 1.913 - 2TET N2 66 2.321 2.308 1.992 - 2TET C42 67 2.422 2.441 1.818 - 2TET C43 68 2.136 1.925 1.849 - 2TET C44 69 2.071 1.930 1.976 - 2TET H20 70 1.797 2.108 1.875 - 2TET H21 71 1.905 2.094 1.665 - 2TET H22 72 2.422 1.992 1.406 - 2TET H23 73 2.257 1.918 1.000 - 2TET H24 74 2.113 1.970 1.091 - 2TET H25 75 2.152 1.807 1.104 - 2TET H26 76 2.019 1.915 1.291 - 2TET H27 77 1.942 1.947 1.508 - 2TET H28 78 2.527 1.874 1.630 - 2TET H29 79 2.690 1.942 1.783 - 2TET H30 80 2.654 2.162 1.921 - 2TET H31 81 2.260 2.186 1.754 - 2TET H32 82 2.524 2.334 1.974 - 2TET H33 83 2.237 2.329 1.938 - 2TET H34 84 2.515 2.457 1.764 - 2TET H35 85 2.399 2.536 1.867 - 2TET H36 86 2.339 2.426 1.747 - 2TET H37 87 2.230 1.870 1.847 - 2TET H38 88 2.115 1.873 2.058 - 3TET C45 89 2.325 2.305 2.131 - 3TET O5 90 2.432 2.298 2.188 - 3TET C46 91 2.201 2.335 2.212 - 3TET C47 92 2.081 2.333 2.152 - 3TET C48 93 1.970 2.371 2.223 - 3TET C49 94 1.976 2.427 2.354 - 3TET C50 95 1.850 2.468 2.421 - 3TET C51 96 1.822 2.448 2.559 - 3TET C52 97 1.708 2.511 2.615 - 3TET C53 98 1.638 2.606 2.543 - 3TET O6 99 1.545 2.680 2.611 - 3TET C54 100 1.459 2.782 2.546 - 3TET C55 101 1.662 2.626 2.409 - 3TET C56 102 1.765 2.552 2.350 - 3TET C57 103 1.902 2.346 2.636 - 3TET C58 104 1.932 2.374 2.775 - 3TET C59 105 1.976 2.276 2.861 - 3TET C60 106 2.003 2.147 2.812 - 3TET C61 107 1.986 2.118 2.678 - 3TET C62 108 1.935 2.218 2.588 - 3TET C63 109 2.031 1.977 2.634 - 3TET N3 110 2.122 1.981 2.522 - 3TET C64 111 1.911 1.895 2.584 - 3TET C65 112 2.103 2.429 2.409 - 3TET C66 113 2.214 2.372 2.347 - 3TET H39 114 2.077 2.289 2.053 - 3TET H40 115 1.872 2.355 2.178 - 3TET H41 116 1.697 2.497 2.721 - 3TET H42 117 1.524 2.861 2.509 - 3TET H43 118 1.388 2.824 2.617 - 3TET H44 119 1.400 2.727 2.471 - 3TET H45 120 1.607 2.697 2.349 - 3TET H46 121 1.785 2.573 2.245 - 3TET H47 122 1.923 2.478 2.806 - 3TET H48 123 2.007 2.310 2.959 - 3TET H49 124 2.048 2.074 2.879 - 3TET H50 125 1.916 2.193 2.484 - 3TET H51 126 2.070 1.923 2.721 - 3TET H52 127 2.073 1.998 2.433 - 3TET H53 128 1.854 1.949 2.509 - 3TET H54 129 1.851 1.872 2.672 - 3TET H55 130 1.948 1.798 2.548 - 3TET H56 131 2.104 2.459 2.513 - 3TET H57 132 2.309 2.369 2.401 - 4TET C67 133 2.257 1.959 2.522 - 4TET O7 134 2.304 1.941 2.633 - 4TET C68 135 2.329 1.921 2.399 - 4TET C69 136 2.305 1.973 2.275 - 4TET C70 137 2.386 1.946 2.165 - 4TET C71 138 2.493 1.852 2.179 - 4TET C72 139 2.572 1.807 2.064 - 4TET C73 140 2.710 1.826 2.054 - 4TET C74 141 2.777 1.756 1.953 - 4TET C75 142 2.714 1.667 1.864 - 4TET O8 143 2.786 1.605 1.767 - 4TET C76 144 2.726 1.555 1.649 - 4TET C77 145 2.576 1.652 1.871 - 4TET C78 146 2.505 1.724 1.967 - 4TET C79 147 2.793 1.910 2.146 - 4TET C80 148 2.913 1.858 2.203 - 4TET C81 149 2.986 1.922 2.295 - 4TET C82 150 2.945 2.052 2.329 - 4TET C83 151 2.830 2.108 2.275 - 4TET C84 152 2.753 2.034 2.189 - 4TET C85 153 2.779 2.241 2.323 - 4TET N4 154 2.656 2.224 2.396 - 4TET C86 155 2.763 2.338 2.206 - 4TET C87 156 2.514 1.795 2.298 - 4TET C88 157 2.436 1.833 2.412 - 4TET H58 158 2.234 2.054 2.262 - 4TET H59 159 2.363 1.989 2.068 - 4TET H60 160 2.882 1.776 1.935 - 4TET H61 161 2.799 1.497 1.591 - 4TET H62 162 2.689 1.638 1.588 - 4TET H63 163 2.640 1.487 1.654 - 4TET H64 164 2.525 1.597 1.793 - 4TET H65 165 2.398 1.708 1.967 - 4TET H66 166 2.955 1.763 2.170 - 4TET H67 167 3.082 1.896 2.341 - 4TET H68 168 2.995 2.099 2.414 - 4TET H69 169 2.657 2.072 2.155 - 4TET H70 170 2.852 2.281 2.395 - 4TET H71 171 2.575 2.234 2.335 - 4TET H72 172 2.700 2.287 2.134 - 4TET H73 173 2.860 2.370 2.164 - 4TET H74 174 2.710 2.431 2.231 - 4TET H75 175 2.589 1.719 2.314 - 4TET H76 176 2.470 1.792 2.507 - 5CAP C89 177 2.139 2.390 1.552 - 5CAP O9 178 2.006 2.381 1.605 - 5CAP H77 179 2.143 2.382 1.444 - 5CAP H78 180 2.199 2.310 1.595 - 5CAP H79 181 2.188 2.483 1.587 - 6CAP C90 182 2.550 2.457 2.732 - 6CAP C91 183 2.488 2.315 2.704 - 6CAP C92 184 2.343 2.320 2.707 - 6CAP C93 185 2.532 2.219 2.816 - 6CAP O10 186 2.510 2.276 2.571 - 6CAP C94 187 2.638 2.264 2.528 - 6CAP O11 188 2.738 2.286 2.595 - 6CAP H80 189 2.510 2.519 2.651 - 6CAP H81 190 2.658 2.462 2.731 - 6CAP H82 191 2.514 2.497 2.828 - 6CAP H83 192 2.299 2.225 2.678 - 6CAP H84 193 2.316 2.392 2.630 - 6CAP H85 194 2.304 2.355 2.803 - 6CAP H86 195 2.640 2.207 2.827 - 6CAP H87 196 2.490 2.247 2.913 - 6CAP H88 197 2.493 2.119 2.795 - 4.31484 4.31484 4.31484 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 285000.0 - 197 - 1TET C1 1 1.898 2.516 1.822 - 1TET O1 2 1.937 2.595 1.905 - 1TET C2 3 1.765 2.452 1.837 - 1TET C3 4 1.712 2.352 1.755 - 1TET C4 5 1.587 2.300 1.776 - 1TET C5 6 1.508 2.352 1.877 - 1TET C6 7 1.366 2.303 1.887 - 1TET C7 8 1.309 2.266 2.014 - 1TET C8 9 1.176 2.226 2.018 - 1TET C9 10 1.097 2.225 1.900 - 1TET O2 11 0.967 2.198 1.913 - 1TET C10 12 0.865 2.277 1.851 - 1TET C11 13 1.154 2.264 1.783 - 1TET C12 14 1.287 2.291 1.769 - 1TET C13 15 1.397 2.252 2.132 - 1TET C14 16 1.354 2.329 2.251 - 1TET C15 17 1.431 2.317 2.367 - 1TET C16 18 1.542 2.229 2.369 - 1TET C17 19 1.591 2.160 2.255 - 1TET C18 20 1.516 2.176 2.134 - 1TET C19 21 1.708 2.071 2.255 - 1TET N1 22 1.797 2.095 2.141 - 1TET C20 23 1.655 1.923 2.250 - 1TET C21 24 1.547 2.471 1.948 - 1TET C22 25 1.677 2.514 1.926 - 1TET H1 26 1.766 2.313 1.668 - 1TET H2 27 1.553 2.221 1.709 - 1TET H3 28 1.128 2.191 2.108 - 1TET H4 29 0.767 2.231 1.868 - 1TET H5 30 0.872 2.273 1.742 - 1TET H6 31 0.855 2.379 1.888 - 1TET H7 32 1.091 2.262 1.695 - 1TET H8 33 1.331 2.323 1.675 - 1TET H9 34 1.269 2.397 2.249 - 1TET H10 35 1.402 2.366 2.459 - 1TET H11 36 1.601 2.222 2.459 - 1TET H12 37 1.549 2.125 2.044 - 1TET H13 38 1.767 2.079 2.347 - 1TET H14 39 1.750 2.079 2.051 - 1TET H15 40 1.598 1.898 2.341 - 1TET H16 41 1.740 1.857 2.231 - 1TET H17 42 1.593 1.907 2.163 - 1TET H18 43 1.486 2.519 2.023 - 1TET H19 44 1.718 2.593 1.990 - 2TET C23 45 1.930 2.055 2.131 - 2TET O3 46 1.989 2.014 2.229 - 2TET C24 47 1.992 2.058 1.992 - 2TET C25 48 1.944 2.144 1.893 - 2TET C26 49 2.001 2.134 1.766 - 2TET C27 50 2.101 2.044 1.733 - 2TET C28 51 2.146 2.035 1.594 - 2TET C29 52 2.275 2.028 1.554 - 2TET C30 53 2.305 2.010 1.412 - 2TET C31 54 2.205 1.990 1.315 - 2TET O4 55 2.251 1.973 1.185 - 2TET C32 56 2.142 1.946 1.092 - 2TET C33 57 2.072 1.998 1.361 - 2TET C34 58 2.042 2.012 1.498 - 2TET C35 59 2.388 2.032 1.647 - 2TET C36 60 2.485 1.930 1.636 - 2TET C37 61 2.595 1.931 1.720 - 2TET C38 62 2.606 2.026 1.820 - 2TET C39 63 2.515 2.130 1.837 - 2TET C40 64 2.408 2.129 1.743 - 2TET C41 65 2.527 2.239 1.946 - 2TET N2 66 2.399 2.249 2.015 - 2TET C42 67 2.582 2.369 1.885 - 2TET C43 68 2.148 1.961 1.833 - 2TET C44 69 2.093 1.969 1.962 - 2TET H20 70 1.865 2.215 1.915 - 2TET H21 71 1.966 2.199 1.686 - 2TET H22 72 2.404 2.009 1.369 - 2TET H23 73 2.100 1.848 1.118 - 2TET H24 74 2.182 1.948 0.990 - 2TET H25 75 2.063 2.022 1.084 - 2TET H26 76 1.990 1.989 1.291 - 2TET H27 77 1.937 2.011 1.527 - 2TET H28 78 2.472 1.852 1.562 - 2TET H29 79 2.674 1.858 1.715 - 2TET H30 80 2.696 2.034 1.880 - 2TET H31 81 2.342 2.216 1.749 - 2TET H32 82 2.596 2.198 2.019 - 2TET H33 83 2.312 2.245 1.963 - 2TET H34 84 2.683 2.342 1.855 - 2TET H35 85 2.578 2.446 1.962 - 2TET H36 86 2.523 2.400 1.798 - 2TET H37 87 2.229 1.889 1.820 - 2TET H38 88 2.134 1.899 2.034 - 3TET C45 89 2.386 2.313 2.136 - 3TET O5 90 2.486 2.343 2.200 - 3TET C46 91 2.254 2.344 2.193 - 3TET C47 92 2.138 2.344 2.118 - 3TET C48 93 2.014 2.380 2.178 - 3TET C49 94 2.009 2.427 2.314 - 3TET C50 95 1.874 2.489 2.363 - 3TET C51 96 1.824 2.478 2.496 - 3TET C52 97 1.706 2.545 2.534 - 3TET C53 98 1.627 2.606 2.437 - 3TET O6 99 1.513 2.658 2.480 - 3TET C54 100 1.413 2.703 2.384 - 3TET C55 101 1.673 2.619 2.308 - 3TET C56 102 1.799 2.564 2.273 - 3TET C57 103 1.892 2.397 2.594 - 3TET C58 104 1.903 2.441 2.728 - 3TET C59 105 1.959 2.355 2.829 - 3TET C60 106 2.006 2.229 2.795 - 3TET C61 107 1.994 2.179 2.666 - 3TET C62 108 1.937 2.261 2.571 - 3TET C63 109 2.028 2.031 2.636 - 3TET N3 110 2.122 2.035 2.520 - 3TET C64 111 1.911 1.951 2.596 - 3TET C65 112 2.125 2.432 2.387 - 3TET C66 113 2.245 2.387 2.329 - 3TET H39 114 2.141 2.323 2.011 - 3TET H40 115 1.926 2.380 2.115 - 3TET H41 116 1.668 2.534 2.635 - 3TET H42 117 1.317 2.730 2.431 - 3TET H43 118 1.393 2.620 2.315 - 3TET H44 119 1.451 2.784 2.323 - 3TET H45 120 1.618 2.668 2.228 - 3TET H46 121 1.845 2.578 2.176 - 3TET H47 122 1.865 2.540 2.753 - 3TET H48 123 1.958 2.389 2.932 - 3TET H49 124 2.059 2.163 2.862 - 3TET H50 125 1.928 2.217 2.472 - 3TET H51 126 2.072 1.983 2.724 - 3TET H52 127 2.082 2.040 2.428 - 3TET H53 128 1.860 1.923 2.690 - 3TET H54 129 1.943 1.861 2.542 - 3TET H55 130 1.847 2.015 2.534 - 3TET H56 131 2.126 2.477 2.485 - 3TET H57 132 2.335 2.387 2.391 - 4TET C67 133 2.256 1.993 2.541 - 4TET O7 134 2.304 1.967 2.650 - 4TET C68 135 2.341 1.955 2.426 - 4TET C69 136 2.314 2.001 2.299 - 4TET C70 137 2.378 1.944 2.189 - 4TET C71 138 2.480 1.850 2.205 - 4TET C72 139 2.554 1.795 2.090 - 4TET C73 140 2.694 1.792 2.075 - 4TET C74 141 2.751 1.719 1.970 - 4TET C75 142 2.678 1.645 1.883 - 4TET O8 143 2.756 1.583 1.787 - 4TET C76 144 2.689 1.535 1.671 - 4TET C77 145 2.540 1.651 1.890 - 4TET C78 146 2.481 1.727 1.987 - 4TET C79 147 2.786 1.871 2.160 - 4TET C80 148 2.907 1.814 2.207 - 4TET C81 149 2.996 1.887 2.292 - 4TET C82 150 2.966 2.012 2.331 - 4TET C83 151 2.850 2.071 2.285 - 4TET C84 152 2.762 2.002 2.202 - 4TET C85 153 2.822 2.220 2.318 - 4TET N4 154 2.686 2.238 2.378 - 4TET C86 155 2.840 2.298 2.188 - 4TET C87 156 2.516 1.819 2.337 - 4TET C88 157 2.450 1.866 2.444 - 4TET H58 158 2.235 2.072 2.282 - 4TET H59 159 2.358 1.984 2.090 - 4TET H60 160 2.858 1.721 1.960 - 4TET H61 161 2.771 1.507 1.604 - 4TET H62 162 2.630 1.612 1.621 - 4TET H63 163 2.623 1.452 1.696 - 4TET H64 164 2.479 1.596 1.820 - 4TET H65 165 2.374 1.714 1.987 - 4TET H66 166 2.937 1.714 2.175 - 4TET H67 167 3.090 1.846 2.328 - 4TET H68 168 3.024 2.072 2.400 - 4TET H69 169 2.674 2.058 2.169 - 4TET H70 170 2.899 2.259 2.385 - 4TET H71 171 2.610 2.262 2.316 - 4TET H72 172 2.801 2.241 2.104 - 4TET H73 173 2.943 2.326 2.170 - 4TET H74 174 2.778 2.388 2.197 - 4TET H75 175 2.599 1.753 2.358 - 4TET H76 176 2.472 1.832 2.544 - 5CAP C89 177 2.114 2.507 1.728 - 5CAP O9 178 1.976 2.471 1.720 - 5CAP H77 179 2.130 2.616 1.729 - 5CAP H78 180 2.172 2.463 1.646 - 5CAP H79 181 2.152 2.467 1.822 - 6CAP C90 182 2.563 2.433 2.733 - 6CAP C91 183 2.492 2.304 2.687 - 6CAP C92 184 2.337 2.318 2.683 - 6CAP C93 185 2.521 2.198 2.790 - 6CAP O10 186 2.535 2.274 2.548 - 6CAP C94 187 2.665 2.241 2.513 - 6CAP O11 188 2.752 2.228 2.597 - 6CAP H80 189 2.538 2.510 2.659 - 6CAP H81 190 2.671 2.424 2.740 - 6CAP H82 191 2.522 2.462 2.829 - 6CAP H83 192 2.312 2.404 2.620 - 6CAP H84 193 2.297 2.342 2.782 - 6CAP H85 194 2.288 2.226 2.652 - 6CAP H86 195 2.629 2.194 2.811 - 6CAP H87 196 2.470 2.214 2.885 - 6CAP H88 197 2.491 2.104 2.743 - 4.31665 4.31665 4.31665 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 285600.0 - 197 - 1TET C1 1 1.923 2.411 1.723 - 1TET O1 2 1.969 2.377 1.614 - 1TET C2 3 1.786 2.380 1.769 - 1TET C3 4 1.696 2.303 1.695 - 1TET C4 5 1.563 2.286 1.736 - 1TET C5 6 1.512 2.349 1.848 - 1TET C6 7 1.369 2.333 1.884 - 1TET C7 8 1.313 2.321 2.010 - 1TET C8 9 1.174 2.317 2.025 - 1TET C9 10 1.091 2.322 1.917 - 1TET O2 11 0.954 2.317 1.941 - 1TET C10 12 0.859 2.291 1.838 - 1TET C11 13 1.145 2.334 1.790 - 1TET C12 14 1.284 2.352 1.775 - 1TET C13 15 1.398 2.305 2.129 - 1TET C14 16 1.371 2.374 2.249 - 1TET C15 17 1.453 2.358 2.364 - 1TET C16 18 1.557 2.266 2.361 - 1TET C17 19 1.589 2.197 2.247 - 1TET C18 20 1.497 2.207 2.134 - 1TET C19 21 1.697 2.092 2.248 - 1TET N1 22 1.775 2.096 2.123 - 1TET C20 23 1.643 1.955 2.261 - 1TET C21 24 1.594 2.430 1.924 - 1TET C22 25 1.734 2.447 1.884 - 1TET H1 26 1.722 2.259 1.599 - 1TET H2 27 1.498 2.226 1.674 - 1TET H3 28 1.121 2.297 2.117 - 1TET H4 29 0.770 2.256 1.890 - 1TET H5 30 0.898 2.228 1.757 - 1TET H6 31 0.832 2.390 1.798 - 1TET H7 32 1.082 2.343 1.702 - 1TET H8 33 1.321 2.363 1.673 - 1TET H9 34 1.293 2.450 2.257 - 1TET H10 35 1.436 2.410 2.457 - 1TET H11 36 1.607 2.258 2.457 - 1TET H12 37 1.511 2.154 2.040 - 1TET H13 38 1.754 2.113 2.339 - 1TET H14 39 1.723 2.130 2.043 - 1TET H15 40 1.587 1.917 2.176 - 1TET H16 41 1.583 1.947 2.351 - 1TET H17 42 1.723 1.882 2.282 - 1TET H18 43 1.558 2.483 2.011 - 1TET H19 44 1.798 2.507 1.947 - 2TET C23 45 1.904 2.046 2.109 - 2TET O3 46 1.963 2.014 2.209 - 2TET C24 47 1.960 2.032 1.973 - 2TET C25 48 1.891 2.082 1.863 - 2TET C26 49 1.933 2.061 1.730 - 2TET C27 50 2.046 1.984 1.704 - 2TET C28 51 2.094 1.982 1.567 - 2TET C29 52 2.232 2.003 1.527 - 2TET C30 53 2.260 2.025 1.393 - 2TET C31 54 2.169 1.996 1.293 - 2TET O4 55 2.217 2.009 1.165 - 2TET C32 56 2.142 1.961 1.049 - 2TET C33 57 2.037 1.963 1.329 - 2TET C34 58 2.005 1.959 1.461 - 2TET C35 59 2.346 2.011 1.623 - 2TET C36 60 2.443 1.912 1.611 - 2TET C37 61 2.558 1.912 1.691 - 2TET C38 62 2.573 2.008 1.782 - 2TET C39 63 2.477 2.111 1.800 - 2TET C40 64 2.363 2.112 1.714 - 2TET C41 65 2.495 2.219 1.912 - 2TET N2 66 2.370 2.243 1.984 - 2TET C42 67 2.531 2.344 1.845 - 2TET C43 68 2.120 1.926 1.815 - 2TET C44 69 2.072 1.953 1.944 - 2TET H20 70 1.807 2.147 1.884 - 2TET H21 71 1.876 2.101 1.647 - 2TET H22 72 2.359 2.055 1.358 - 2TET H23 73 2.147 1.852 1.052 - 2TET H24 74 2.187 2.004 0.959 - 2TET H25 75 2.038 1.998 1.051 - 2TET H26 76 1.964 1.951 1.250 - 2TET H27 77 1.902 1.929 1.481 - 2TET H28 78 2.441 1.824 1.546 - 2TET H29 79 2.630 1.831 1.678 - 2TET H30 80 2.659 2.009 1.846 - 2TET H31 81 2.293 2.193 1.729 - 2TET H32 82 2.581 2.184 1.969 - 2TET H33 83 2.288 2.223 1.929 - 2TET H34 84 2.449 2.387 1.786 - 2TET H35 85 2.615 2.340 1.776 - 2TET H36 86 2.563 2.426 1.910 - 2TET H37 87 2.212 1.869 1.811 - 2TET H38 88 2.134 1.912 2.023 - 3TET C45 89 2.359 2.276 2.118 - 3TET O5 90 2.463 2.286 2.177 - 3TET C46 91 2.233 2.307 2.181 - 3TET C47 92 2.113 2.330 2.106 - 3TET C48 93 2.000 2.377 2.177 - 3TET C49 94 2.008 2.414 2.311 - 3TET C50 95 1.889 2.489 2.380 - 3TET C51 96 1.832 2.453 2.507 - 3TET C52 97 1.725 2.524 2.564 - 3TET C53 98 1.659 2.620 2.493 - 3TET O6 99 1.548 2.672 2.562 - 3TET C54 100 1.478 2.787 2.509 - 3TET C55 101 1.708 2.656 2.367 - 3TET C56 102 1.819 2.595 2.313 - 3TET C57 103 1.892 2.362 2.606 - 3TET C58 104 1.929 2.411 2.732 - 3TET C59 105 1.993 2.328 2.823 - 3TET C60 106 2.012 2.197 2.792 - 3TET C61 107 1.982 2.143 2.668 - 3TET C62 108 1.920 2.230 2.578 - 3TET C63 109 2.022 2.004 2.637 - 3TET N3 110 2.121 1.990 2.533 - 3TET C64 111 1.894 1.928 2.590 - 3TET C65 112 2.121 2.385 2.388 - 3TET C66 113 2.230 2.319 2.320 - 3TET H39 114 2.098 2.316 2.000 - 3TET H40 115 1.915 2.405 2.115 - 3TET H41 116 1.679 2.502 2.660 - 3TET H42 117 1.543 2.865 2.469 - 3TET H43 118 1.411 2.825 2.586 - 3TET H44 119 1.418 2.746 2.427 - 3TET H45 120 1.659 2.734 2.309 - 3TET H46 121 1.857 2.621 2.213 - 3TET H47 122 1.927 2.518 2.754 - 3TET H48 123 2.020 2.361 2.923 - 3TET H49 124 2.054 2.135 2.869 - 3TET H50 125 1.890 2.200 2.478 - 3TET H51 126 2.045 1.953 2.731 - 3TET H52 127 2.109 2.036 2.443 - 3TET H53 128 1.907 1.821 2.605 - 3TET H54 129 1.866 1.944 2.485 - 3TET H55 130 1.812 1.955 2.656 - 3TET H56 131 2.124 2.406 2.494 - 3TET H57 132 2.318 2.299 2.378 - 4TET C67 133 2.247 1.928 2.542 - 4TET O7 134 2.286 1.884 2.648 - 4TET C68 135 2.338 1.921 2.428 - 4TET C69 136 2.291 1.947 2.298 - 4TET C70 137 2.371 1.914 2.189 - 4TET C71 138 2.502 1.862 2.204 - 4TET C72 139 2.580 1.814 2.092 - 4TET C73 140 2.728 1.830 2.086 - 4TET C74 141 2.799 1.758 1.982 - 4TET C75 142 2.728 1.681 1.889 - 4TET O8 143 2.792 1.598 1.794 - 4TET C76 144 2.926 1.551 1.826 - 4TET C77 145 2.590 1.677 1.894 - 4TET C78 146 2.514 1.740 1.995 - 4TET C79 147 2.808 1.919 2.173 - 4TET C80 148 2.925 1.875 2.231 - 4TET C81 149 3.004 1.954 2.312 - 4TET C82 150 2.961 2.093 2.330 - 4TET C83 151 2.840 2.136 2.281 - 4TET C84 152 2.768 2.050 2.193 - 4TET C85 153 2.799 2.281 2.316 - 4TET N4 154 2.670 2.269 2.383 - 4TET C86 155 2.784 2.362 2.188 - 4TET C87 156 2.549 1.841 2.333 - 4TET C88 157 2.469 1.868 2.444 - 4TET H58 158 2.196 1.997 2.287 - 4TET H59 159 2.336 1.932 2.088 - 4TET H60 160 2.906 1.770 1.977 - 4TET H61 161 2.928 1.509 1.927 - 4TET H62 162 2.994 1.636 1.827 - 4TET H63 163 2.958 1.476 1.754 - 4TET H64 164 2.544 1.613 1.820 - 4TET H65 165 2.406 1.725 1.992 - 4TET H66 166 2.954 1.770 2.220 - 4TET H67 167 3.095 1.914 2.356 - 4TET H68 168 3.017 2.163 2.392 - 4TET H69 169 2.668 2.080 2.166 - 4TET H70 170 2.869 2.337 2.378 - 4TET H71 171 2.585 2.282 2.329 - 4TET H72 172 2.732 2.456 2.206 - 4TET H73 173 2.721 2.307 2.117 - 4TET H74 174 2.876 2.381 2.133 - 4TET H75 175 2.645 1.790 2.336 - 4TET H76 176 2.509 1.844 2.541 - 5CAP C89 177 2.140 2.493 1.792 - 5CAP O9 178 2.003 2.478 1.813 - 5CAP H77 179 2.188 2.549 1.873 - 5CAP H78 180 2.151 2.550 1.699 - 5CAP H79 181 2.196 2.399 1.787 - 6CAP C90 182 2.329 2.325 2.667 - 6CAP C91 183 2.477 2.291 2.686 - 6CAP C92 184 2.482 2.155 2.756 - 6CAP C93 185 2.558 2.389 2.777 - 6CAP O10 186 2.532 2.293 2.552 - 6CAP C94 187 2.654 2.264 2.523 - 6CAP O11 188 2.748 2.246 2.598 - 6CAP H80 189 2.278 2.250 2.606 - 6CAP H81 190 2.312 2.421 2.616 - 6CAP H82 191 2.286 2.324 2.767 - 6CAP H83 192 2.576 2.122 2.800 - 6CAP H84 193 2.446 2.075 2.689 - 6CAP H85 194 2.416 2.137 2.842 - 6CAP H86 195 2.652 2.350 2.818 - 6CAP H87 196 2.583 2.480 2.723 - 6CAP H88 197 2.494 2.417 2.861 - 4.32316 4.32316 4.32316 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 285800.0 - 197 - 1TET C1 1 1.979 2.519 1.840 - 1TET O1 2 2.063 2.435 1.798 - 1TET C2 3 1.840 2.477 1.846 - 1TET C3 4 1.790 2.385 1.756 - 1TET C4 5 1.654 2.343 1.747 - 1TET C5 6 1.561 2.395 1.843 - 1TET C6 7 1.418 2.355 1.847 - 1TET C7 8 1.351 2.319 1.963 - 1TET C8 9 1.213 2.279 1.959 - 1TET C9 10 1.137 2.286 1.837 - 1TET O2 11 1.010 2.239 1.828 - 1TET C10 12 0.912 2.316 1.762 - 1TET C11 13 1.213 2.312 1.723 - 1TET C12 14 1.352 2.344 1.724 - 1TET C13 15 1.414 2.303 2.093 - 1TET C14 16 1.386 2.393 2.194 - 1TET C15 17 1.447 2.376 2.320 - 1TET C16 18 1.545 2.273 2.340 - 1TET C17 19 1.580 2.189 2.233 - 1TET C18 20 1.511 2.201 2.115 - 1TET C19 21 1.689 2.085 2.256 - 1TET N1 22 1.776 2.081 2.142 - 1TET C20 23 1.629 1.946 2.260 - 1TET C21 24 1.616 2.488 1.935 - 1TET C22 25 1.749 2.524 1.935 - 1TET H1 26 1.861 2.348 1.682 - 1TET H2 27 1.616 2.269 1.678 - 1TET H3 28 1.173 2.236 2.050 - 1TET H4 29 0.943 2.336 1.659 - 1TET H5 30 0.892 2.410 1.814 - 1TET H6 31 0.825 2.250 1.762 - 1TET H7 32 1.172 2.298 1.623 - 1TET H8 33 1.408 2.343 1.631 - 1TET H9 34 1.313 2.473 2.181 - 1TET H10 35 1.436 2.444 2.403 - 1TET H11 36 1.600 2.268 2.433 - 1TET H12 37 1.542 2.133 2.036 - 1TET H13 38 1.750 2.109 2.343 - 1TET H14 39 1.725 2.089 2.054 - 1TET H15 40 1.543 1.937 2.194 - 1TET H16 41 1.601 1.929 2.364 - 1TET H17 42 1.708 1.874 2.232 - 1TET H18 43 1.553 2.534 2.011 - 1TET H19 44 1.779 2.601 2.006 - 2TET C23 45 1.902 2.021 2.134 - 2TET O3 46 1.957 1.975 2.237 - 2TET C24 47 1.960 2.000 2.000 - 2TET C25 48 1.905 2.059 1.887 - 2TET C26 49 1.962 2.033 1.765 - 2TET C27 50 2.074 1.957 1.744 - 2TET C28 51 2.122 1.926 1.609 - 2TET C29 52 2.258 1.948 1.566 - 2TET C30 53 2.296 1.913 1.441 - 2TET C31 54 2.209 1.865 1.340 - 2TET O4 55 2.252 1.828 1.216 - 2TET C32 56 2.391 1.842 1.169 - 2TET C33 57 2.080 1.852 1.382 - 2TET C34 58 2.031 1.877 1.513 - 2TET C35 59 2.364 1.997 1.657 - 2TET C36 60 2.489 1.933 1.661 - 2TET C37 61 2.591 1.998 1.735 - 2TET C38 62 2.574 2.117 1.801 - 2TET C39 63 2.451 2.181 1.798 - 2TET C40 64 2.346 2.119 1.728 - 2TET C41 65 2.423 2.309 1.866 - 2TET N2 66 2.306 2.302 1.953 - 2TET C42 67 2.408 2.415 1.759 - 2TET C43 68 2.127 1.901 1.858 - 2TET C44 69 2.070 1.915 1.984 - 2TET H20 70 1.819 2.126 1.889 - 2TET H21 71 1.923 2.087 1.680 - 2TET H22 72 2.398 1.941 1.418 - 2TET H23 73 2.425 1.945 1.179 - 2TET H24 74 2.397 1.816 1.063 - 2TET H25 75 2.455 1.776 1.228 - 2TET H26 76 2.019 1.814 1.301 - 2TET H27 77 1.925 1.867 1.532 - 2TET H28 78 2.507 1.838 1.613 - 2TET H29 79 2.691 1.953 1.734 - 2TET H30 80 2.664 2.150 1.853 - 2TET H31 81 2.245 2.161 1.719 - 2TET H32 82 2.513 2.337 1.922 - 2TET H33 83 2.217 2.328 1.913 - 2TET H34 84 2.497 2.436 1.700 - 2TET H35 85 2.370 2.503 1.812 - 2TET H36 86 2.325 2.386 1.693 - 2TET H37 87 2.209 1.831 1.846 - 2TET H38 88 2.113 1.856 2.064 - 3TET C45 89 2.308 2.293 2.094 - 3TET O5 90 2.415 2.278 2.151 - 3TET C46 91 2.189 2.330 2.179 - 3TET C47 92 2.062 2.332 2.127 - 3TET C48 93 1.949 2.366 2.201 - 3TET C49 94 1.969 2.402 2.339 - 3TET C50 95 1.851 2.451 2.409 - 3TET C51 96 1.818 2.426 2.539 - 3TET C52 97 1.712 2.498 2.603 - 3TET C53 98 1.627 2.579 2.530 - 3TET O6 99 1.520 2.648 2.586 - 3TET C54 100 1.553 2.750 2.680 - 3TET C55 101 1.661 2.602 2.394 - 3TET C56 102 1.770 2.540 2.337 - 3TET C57 103 1.893 2.333 2.626 - 3TET C58 104 1.917 2.375 2.754 - 3TET C59 105 1.979 2.280 2.847 - 3TET C60 106 2.015 2.150 2.804 - 3TET C61 107 1.980 2.109 2.671 - 3TET C62 108 1.923 2.200 2.588 - 3TET C63 109 2.019 1.966 2.634 - 3TET N3 110 2.114 1.976 2.524 - 3TET C64 111 1.891 1.886 2.585 - 3TET C65 112 2.095 2.399 2.396 - 3TET C66 113 2.202 2.359 2.321 - 3TET H39 114 2.048 2.317 2.020 - 3TET H40 115 1.848 2.358 2.163 - 3TET H41 116 1.679 2.483 2.705 - 3TET H42 117 1.657 2.784 2.672 - 3TET H43 118 1.532 2.715 2.781 - 3TET H44 119 1.491 2.839 2.667 - 3TET H45 120 1.592 2.670 2.343 - 3TET H46 121 1.790 2.573 2.236 - 3TET H47 122 1.895 2.472 2.797 - 3TET H48 123 1.992 2.305 2.953 - 3TET H49 124 2.071 2.088 2.873 - 3TET H50 125 1.901 2.166 2.487 - 3TET H51 126 2.057 1.912 2.721 - 3TET H52 127 2.085 1.996 2.428 - 3TET H53 128 1.845 1.940 2.501 - 3TET H54 129 1.814 1.882 2.664 - 3TET H55 130 1.921 1.788 2.546 - 3TET H56 131 2.113 2.423 2.501 - 3TET H57 132 2.300 2.341 2.365 - 4TET C67 133 2.245 1.945 2.540 - 4TET O7 134 2.284 1.921 2.650 - 4TET C68 135 2.325 1.917 2.424 - 4TET C69 136 2.287 1.964 2.290 - 4TET C70 137 2.364 1.928 2.180 - 4TET C71 138 2.488 1.859 2.190 - 4TET C72 139 2.557 1.812 2.066 - 4TET C73 140 2.688 1.839 2.035 - 4TET C74 141 2.752 1.774 1.928 - 4TET C75 142 2.679 1.684 1.848 - 4TET O8 143 2.742 1.624 1.740 - 4TET C76 144 2.678 1.505 1.673 - 4TET C77 145 2.548 1.650 1.883 - 4TET C78 146 2.487 1.717 1.986 - 4TET C79 147 2.776 1.918 2.115 - 4TET C80 148 2.905 1.876 2.156 - 4TET C81 149 2.981 1.956 2.245 - 4TET C82 150 2.935 2.076 2.287 - 4TET C83 151 2.811 2.127 2.240 - 4TET C84 152 2.736 2.045 2.163 - 4TET C85 153 2.770 2.268 2.272 - 4TET N4 154 2.643 2.260 2.342 - 4TET C86 155 2.748 2.354 2.144 - 4TET C87 156 2.534 1.819 2.317 - 4TET C88 157 2.448 1.849 2.430 - 4TET H58 158 2.191 2.015 2.280 - 4TET H59 159 2.330 1.958 2.081 - 4TET H60 160 2.854 1.790 1.895 - 4TET H61 161 2.662 1.425 1.746 - 4TET H62 162 2.742 1.474 1.590 - 4TET H63 163 2.587 1.552 1.634 - 4TET H64 164 2.480 1.583 1.830 - 4TET H65 165 2.389 1.692 2.023 - 4TET H66 166 2.956 1.787 2.120 - 4TET H67 167 3.080 1.922 2.274 - 4TET H68 168 3.002 2.135 2.350 - 4TET H69 169 2.637 2.083 2.145 - 4TET H70 170 2.849 2.311 2.332 - 4TET H71 171 2.559 2.249 2.285 - 4TET H72 172 2.843 2.358 2.089 - 4TET H73 173 2.726 2.458 2.171 - 4TET H74 174 2.674 2.312 2.076 - 4TET H75 175 2.625 1.763 2.336 - 4TET H76 176 2.474 1.810 2.529 - 5CAP C89 177 2.157 2.675 1.885 - 5CAP O9 178 2.017 2.635 1.904 - 5CAP H77 179 2.161 2.783 1.897 - 5CAP H78 180 2.190 2.650 1.783 - 5CAP H79 181 2.220 2.632 1.962 - 6CAP C90 182 2.520 2.462 2.689 - 6CAP C91 183 2.487 2.313 2.664 - 6CAP C92 184 2.338 2.297 2.690 - 6CAP C93 185 2.561 2.225 2.763 - 6CAP O10 186 2.508 2.269 2.525 - 6CAP C94 187 2.635 2.269 2.477 - 6CAP O11 188 2.736 2.298 2.544 - 6CAP H80 189 2.494 2.505 2.786 - 6CAP H81 190 2.467 2.521 2.613 - 6CAP H82 191 2.629 2.471 2.681 - 6CAP H83 192 2.320 2.310 2.797 - 6CAP H84 193 2.302 2.195 2.675 - 6CAP H85 194 2.274 2.367 2.638 - 6CAP H86 195 2.514 2.227 2.862 - 6CAP H87 196 2.554 2.122 2.730 - 6CAP H88 197 2.667 2.253 2.768 - 4.32391 4.32391 4.32391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286400.0 - 197 - 1TET C1 1 1.971 2.599 1.945 - 1TET O1 2 2.072 2.552 1.889 - 1TET C2 3 1.839 2.554 1.899 - 1TET C3 4 1.812 2.464 1.791 - 1TET C4 5 1.681 2.416 1.761 - 1TET C5 6 1.571 2.453 1.846 - 1TET C6 7 1.438 2.400 1.820 - 1TET C7 8 1.359 2.341 1.921 - 1TET C8 9 1.230 2.300 1.891 - 1TET C9 10 1.182 2.316 1.764 - 1TET O2 11 1.051 2.280 1.745 - 1TET C10 12 0.999 2.240 1.612 - 1TET C11 13 1.261 2.368 1.660 - 1TET C12 14 1.388 2.408 1.691 - 1TET C13 15 1.406 2.325 2.060 - 1TET C14 16 1.357 2.390 2.177 - 1TET C15 17 1.418 2.371 2.306 - 1TET C16 18 1.528 2.286 2.322 - 1TET C17 19 1.572 2.217 2.210 - 1TET C18 20 1.515 2.233 2.082 - 1TET C19 21 1.682 2.115 2.237 - 1TET N1 22 1.766 2.086 2.113 - 1TET C20 23 1.616 1.986 2.296 - 1TET C21 24 1.597 2.544 1.956 - 1TET C22 25 1.727 2.589 1.976 - 1TET H1 26 1.892 2.441 1.721 - 1TET H2 27 1.680 2.343 1.681 - 1TET H3 28 1.162 2.253 1.960 - 1TET H4 29 0.906 2.184 1.614 - 1TET H5 30 1.069 2.178 1.556 - 1TET H6 31 0.976 2.323 1.546 - 1TET H7 32 1.221 2.373 1.558 - 1TET H8 33 1.447 2.456 1.613 - 1TET H9 34 1.274 2.457 2.160 - 1TET H10 35 1.374 2.419 2.394 - 1TET H11 36 1.578 2.268 2.418 - 1TET H12 37 1.560 2.175 2.001 - 1TET H13 38 1.757 2.159 2.304 - 1TET H14 39 1.734 2.120 2.022 - 1TET H15 40 1.549 1.947 2.219 - 1TET H16 41 1.554 2.006 2.385 - 1TET H17 42 1.690 1.909 2.317 - 1TET H18 43 1.518 2.584 2.016 - 1TET H19 44 1.741 2.669 2.049 - 2TET C23 45 1.881 2.016 2.111 - 2TET O3 46 1.940 1.988 2.215 - 2TET C24 47 1.945 1.982 1.986 - 2TET C25 48 1.889 2.024 1.865 - 2TET C26 49 1.939 2.000 1.746 - 2TET C27 50 2.059 1.928 1.732 - 2TET C28 51 2.115 1.903 1.600 - 2TET C29 52 2.254 1.932 1.570 - 2TET C30 53 2.306 1.899 1.443 - 2TET C31 54 2.224 1.835 1.349 - 2TET O4 55 2.260 1.794 1.222 - 2TET C32 56 2.394 1.812 1.171 - 2TET C33 57 2.087 1.815 1.379 - 2TET C34 58 2.032 1.840 1.506 - 2TET C35 59 2.346 1.992 1.665 - 2TET C36 60 2.471 1.938 1.687 - 2TET C37 61 2.564 2.004 1.768 - 2TET C38 62 2.532 2.124 1.831 - 2TET C39 63 2.406 2.184 1.809 - 2TET C40 64 2.320 2.115 1.721 - 2TET C41 65 2.383 2.323 1.875 - 2TET N2 66 2.276 2.316 1.974 - 2TET C42 67 2.338 2.427 1.769 - 2TET C43 68 2.121 1.884 1.851 - 2TET C44 69 2.066 1.911 1.979 - 2TET H20 70 1.801 2.086 1.865 - 2TET H21 71 1.890 2.036 1.655 - 2TET H22 72 2.410 1.911 1.421 - 2TET H23 73 2.396 1.762 1.074 - 2TET H24 74 2.464 1.761 1.237 - 2TET H25 75 2.424 1.918 1.167 - 2TET H26 76 2.028 1.777 1.296 - 2TET H27 77 1.928 1.815 1.520 - 2TET H28 78 2.493 1.846 1.634 - 2TET H29 79 2.658 1.957 1.793 - 2TET H30 80 2.600 2.173 1.900 - 2TET H31 81 2.227 2.164 1.695 - 2TET H32 82 2.474 2.361 1.921 - 2TET H33 83 2.187 2.359 1.950 - 2TET H34 84 2.325 2.529 1.805 - 2TET H35 85 2.241 2.401 1.727 - 2TET H36 86 2.409 2.439 1.686 - 2TET H37 87 2.214 1.828 1.847 - 2TET H38 88 2.111 1.870 2.069 - 3TET C45 89 2.289 2.281 2.108 - 3TET O5 90 2.402 2.254 2.150 - 3TET C46 91 2.173 2.311 2.192 - 3TET C47 92 2.044 2.317 2.142 - 3TET C48 93 1.937 2.366 2.216 - 3TET C49 94 1.955 2.395 2.352 - 3TET C50 95 1.841 2.446 2.433 - 3TET C51 96 1.814 2.409 2.567 - 3TET C52 97 1.705 2.469 2.633 - 3TET C53 98 1.626 2.569 2.571 - 3TET O6 99 1.517 2.646 2.623 - 3TET C54 100 1.467 2.617 2.758 - 3TET C55 101 1.654 2.602 2.436 - 3TET C56 102 1.758 2.540 2.371 - 3TET C57 103 1.896 2.321 2.644 - 3TET C58 104 1.948 2.362 2.769 - 3TET C59 105 2.025 2.272 2.844 - 3TET C60 106 2.037 2.140 2.797 - 3TET C61 107 1.985 2.096 2.675 - 3TET C62 108 1.917 2.192 2.595 - 3TET C63 109 2.014 1.961 2.617 - 3TET N3 110 2.109 1.973 2.508 - 3TET C64 111 1.890 1.899 2.568 - 3TET C65 112 2.086 2.388 2.403 - 3TET C66 113 2.191 2.347 2.325 - 3TET H39 114 2.019 2.281 2.043 - 3TET H40 115 1.838 2.374 2.172 - 3TET H41 116 1.686 2.460 2.738 - 3TET H42 117 1.400 2.700 2.780 - 3TET H43 118 1.550 2.621 2.828 - 3TET H44 119 1.419 2.519 2.769 - 3TET H45 120 1.588 2.675 2.390 - 3TET H46 121 1.767 2.558 2.264 - 3TET H47 122 1.939 2.459 2.816 - 3TET H48 123 2.065 2.312 2.938 - 3TET H49 124 2.088 2.074 2.865 - 3TET H50 125 1.880 2.162 2.497 - 3TET H51 126 2.043 1.892 2.697 - 3TET H52 127 2.072 1.966 2.413 - 3TET H53 128 1.907 1.796 2.538 - 3TET H54 129 1.856 1.941 2.473 - 3TET H55 130 1.816 1.915 2.648 - 3TET H56 131 2.104 2.414 2.507 - 3TET H57 132 2.293 2.348 2.364 - 4TET C67 133 2.246 1.946 2.522 - 4TET O7 134 2.287 1.922 2.636 - 4TET C68 135 2.336 1.934 2.407 - 4TET C69 136 2.300 1.969 2.277 - 4TET C70 137 2.375 1.932 2.167 - 4TET C71 138 2.493 1.859 2.180 - 4TET C72 139 2.563 1.793 2.070 - 4TET C73 140 2.706 1.810 2.039 - 4TET C74 141 2.762 1.730 1.945 - 4TET C75 142 2.691 1.634 1.873 - 4TET O8 143 2.764 1.564 1.781 - 4TET C76 144 2.698 1.464 1.699 - 4TET C77 145 2.556 1.627 1.890 - 4TET C78 146 2.497 1.708 1.984 - 4TET C79 147 2.789 1.908 2.106 - 4TET C80 148 2.914 1.865 2.155 - 4TET C81 149 2.998 1.959 2.218 - 4TET C82 150 2.955 2.088 2.247 - 4TET C83 151 2.830 2.129 2.202 - 4TET C84 152 2.752 2.039 2.124 - 4TET C85 153 2.786 2.273 2.227 - 4TET N4 154 2.668 2.273 2.310 - 4TET C86 155 2.749 2.354 2.099 - 4TET C87 156 2.541 1.841 2.305 - 4TET C88 157 2.464 1.875 2.425 - 4TET H58 158 2.209 2.028 2.267 - 4TET H59 159 2.337 1.953 2.067 - 4TET H60 160 2.869 1.724 1.934 - 4TET H61 161 2.639 1.525 1.629 - 4TET H62 162 2.633 1.400 1.759 - 4TET H63 163 2.773 1.408 1.641 - 4TET H64 164 2.491 1.564 1.829 - 4TET H65 165 2.394 1.684 2.011 - 4TET H66 166 2.956 1.765 2.147 - 4TET H67 167 3.101 1.933 2.244 - 4TET H68 168 3.022 2.158 2.298 - 4TET H69 169 2.654 2.064 2.086 - 4TET H70 170 2.866 2.328 2.276 - 4TET H71 171 2.576 2.263 2.268 - 4TET H72 172 2.807 2.337 2.008 - 4TET H73 173 2.743 2.459 2.132 - 4TET H74 174 2.649 2.322 2.068 - 4TET H75 175 2.634 1.786 2.318 - 4TET H76 176 2.508 1.855 2.522 - 5CAP C89 177 2.106 2.693 2.123 - 5CAP O9 178 1.978 2.672 2.061 - 5CAP H77 179 2.093 2.727 2.226 - 5CAP H78 180 2.161 2.765 2.061 - 5CAP H79 181 2.159 2.598 2.134 - 6CAP C90 182 2.595 2.471 2.677 - 6CAP C91 183 2.525 2.336 2.637 - 6CAP C92 184 2.371 2.356 2.655 - 6CAP C93 185 2.566 2.210 2.723 - 6CAP O10 186 2.541 2.312 2.502 - 6CAP C94 187 2.663 2.287 2.449 - 6CAP O11 188 2.770 2.265 2.508 - 6CAP H80 189 2.576 2.546 2.599 - 6CAP H81 190 2.703 2.457 2.684 - 6CAP H82 191 2.561 2.506 2.776 - 6CAP H83 192 2.337 2.401 2.748 - 6CAP H84 193 2.317 2.262 2.646 - 6CAP H85 194 2.332 2.419 2.575 - 6CAP H86 195 2.674 2.217 2.735 - 6CAP H87 196 2.513 2.210 2.819 - 6CAP H88 197 2.537 2.121 2.668 - 4.33308 4.33308 4.33308 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286600.0 - 197 - 1TET C1 1 1.968 2.482 1.831 - 1TET O1 2 2.048 2.405 1.775 - 1TET C2 3 1.822 2.453 1.825 - 1TET C3 4 1.768 2.369 1.727 - 1TET C4 5 1.629 2.335 1.730 - 1TET C5 6 1.544 2.383 1.825 - 1TET C6 7 1.406 2.340 1.823 - 1TET C7 8 1.338 2.297 1.942 - 1TET C8 9 1.198 2.259 1.933 - 1TET C9 10 1.138 2.250 1.811 - 1TET O2 11 1.003 2.203 1.798 - 1TET C10 12 0.922 2.194 1.918 - 1TET C11 13 1.212 2.283 1.698 - 1TET C12 14 1.344 2.330 1.699 - 1TET C13 15 1.404 2.300 2.069 - 1TET C14 16 1.377 2.403 2.166 - 1TET C15 17 1.452 2.411 2.285 - 1TET C16 18 1.558 2.323 2.302 - 1TET C17 19 1.582 2.214 2.217 - 1TET C18 20 1.506 2.207 2.098 - 1TET C19 21 1.685 2.114 2.256 - 1TET N1 22 1.767 2.090 2.137 - 1TET C20 23 1.614 1.980 2.283 - 1TET C21 24 1.591 2.479 1.909 - 1TET C22 25 1.726 2.523 1.900 - 1TET H1 26 1.819 2.326 1.642 - 1TET H2 27 1.595 2.264 1.656 - 1TET H3 28 1.148 2.251 2.029 - 1TET H4 29 0.900 2.292 1.962 - 1TET H5 30 0.951 2.120 1.992 - 1TET H6 31 0.829 2.148 1.883 - 1TET H7 32 1.157 2.277 1.605 - 1TET H8 33 1.396 2.357 1.608 - 1TET H9 34 1.299 2.474 2.144 - 1TET H10 35 1.432 2.489 2.358 - 1TET H11 36 1.618 2.342 2.390 - 1TET H12 37 1.532 2.134 2.022 - 1TET H13 38 1.752 2.149 2.335 - 1TET H14 39 1.723 2.097 2.047 - 1TET H15 40 1.548 1.989 2.370 - 1TET H16 41 1.687 1.903 2.310 - 1TET H17 42 1.550 1.944 2.201 - 1TET H18 43 1.528 2.535 1.978 - 1TET H19 44 1.755 2.607 1.963 - 2TET C23 45 1.904 2.061 2.134 - 2TET O3 46 1.966 2.041 2.233 - 2TET C24 47 1.973 2.041 1.997 - 2TET C25 48 1.919 2.087 1.879 - 2TET C26 49 1.987 2.076 1.755 - 2TET C27 50 2.099 1.991 1.745 - 2TET C28 51 2.142 1.959 1.610 - 2TET C29 52 2.272 1.979 1.571 - 2TET C30 53 2.313 1.937 1.441 - 2TET C31 54 2.228 1.873 1.353 - 2TET O4 55 2.278 1.847 1.225 - 2TET C32 56 2.193 1.793 1.124 - 2TET C33 57 2.098 1.850 1.397 - 2TET C34 58 2.054 1.894 1.520 - 2TET C35 59 2.378 2.032 1.652 - 2TET C36 60 2.493 1.955 1.683 - 2TET C37 61 2.595 2.006 1.764 - 2TET C38 62 2.585 2.136 1.819 - 2TET C39 63 2.472 2.210 1.798 - 2TET C40 64 2.372 2.162 1.709 - 2TET C41 65 2.453 2.344 1.868 - 2TET N2 66 2.340 2.320 1.955 - 2TET C42 67 2.435 2.460 1.771 - 2TET C43 68 2.149 1.929 1.863 - 2TET C44 69 2.093 1.960 1.993 - 2TET H20 70 1.831 2.149 1.885 - 2TET H21 71 1.935 2.120 1.672 - 2TET H22 72 2.416 1.952 1.410 - 2TET H23 73 2.108 1.859 1.103 - 2TET H24 74 2.157 1.692 1.148 - 2TET H25 75 2.243 1.779 1.029 - 2TET H26 76 2.026 1.793 1.339 - 2TET H27 77 1.955 1.866 1.553 - 2TET H28 78 2.496 1.857 1.637 - 2TET H29 79 2.685 1.946 1.777 - 2TET H30 80 2.664 2.172 1.884 - 2TET H31 81 2.289 2.220 1.673 - 2TET H32 82 2.542 2.365 1.927 - 2TET H33 83 2.248 2.330 1.913 - 2TET H34 84 2.439 2.550 1.832 - 2TET H35 85 2.342 2.448 1.716 - 2TET H36 86 2.519 2.465 1.700 - 2TET H37 87 2.229 1.858 1.850 - 2TET H38 88 2.135 1.924 2.086 - 3TET C45 89 2.343 2.318 2.096 - 3TET O5 90 2.445 2.322 2.158 - 3TET C46 91 2.220 2.339 2.175 - 3TET C47 92 2.091 2.335 2.112 - 3TET C48 93 1.980 2.370 2.183 - 3TET C49 94 1.986 2.423 2.315 - 3TET C50 95 1.871 2.482 2.377 - 3TET C51 96 1.838 2.459 2.516 - 3TET C52 97 1.721 2.517 2.565 - 3TET C53 98 1.640 2.606 2.491 - 3TET O6 99 1.526 2.670 2.533 - 3TET C54 100 1.480 2.660 2.666 - 3TET C55 101 1.681 2.635 2.362 - 3TET C56 102 1.787 2.577 2.305 - 3TET C57 103 1.904 2.363 2.600 - 3TET C58 104 1.949 2.400 2.730 - 3TET C59 105 2.008 2.306 2.819 - 3TET C60 106 2.019 2.173 2.778 - 3TET C61 107 1.984 2.138 2.650 - 3TET C62 108 1.934 2.230 2.561 - 3TET C63 109 2.001 1.994 2.604 - 3TET N3 110 2.103 1.996 2.501 - 3TET C64 111 1.869 1.938 2.563 - 3TET C65 112 2.113 2.437 2.375 - 3TET C66 113 2.226 2.385 2.311 - 3TET H39 114 2.079 2.306 2.008 - 3TET H40 115 1.884 2.355 2.135 - 3TET H41 116 1.691 2.498 2.669 - 3TET H42 117 1.564 2.693 2.727 - 3TET H43 118 1.467 2.555 2.698 - 3TET H44 119 1.384 2.709 2.682 - 3TET H45 120 1.629 2.711 2.304 - 3TET H46 121 1.818 2.611 2.206 - 3TET H47 122 1.932 2.499 2.773 - 3TET H48 123 2.031 2.329 2.922 - 3TET H49 124 2.057 2.104 2.853 - 3TET H50 125 1.904 2.189 2.465 - 3TET H51 126 2.029 1.940 2.695 - 3TET H52 127 2.082 2.015 2.403 - 3TET H53 128 1.882 1.834 2.533 - 3TET H54 129 1.816 1.987 2.480 - 3TET H55 130 1.801 1.941 2.648 - 3TET H56 131 2.115 2.474 2.477 - 3TET H57 132 2.319 2.394 2.367 - 4TET C67 133 2.227 1.949 2.525 - 4TET O7 134 2.270 1.921 2.639 - 4TET C68 135 2.319 1.922 2.413 - 4TET C69 136 2.301 1.983 2.289 - 4TET C70 137 2.385 1.943 2.182 - 4TET C71 138 2.488 1.847 2.196 - 4TET C72 139 2.555 1.794 2.079 - 4TET C73 140 2.701 1.803 2.078 - 4TET C74 141 2.767 1.742 1.975 - 4TET C75 142 2.705 1.671 1.872 - 4TET O8 143 2.786 1.609 1.782 - 4TET C76 144 2.732 1.543 1.670 - 4TET C77 145 2.562 1.666 1.873 - 4TET C78 146 2.488 1.727 1.980 - 4TET C79 147 2.783 1.878 2.169 - 4TET C80 148 2.887 1.819 2.247 - 4TET C81 149 2.955 1.893 2.344 - 4TET C82 150 2.927 2.033 2.360 - 4TET C83 151 2.834 2.096 2.279 - 4TET C84 152 2.761 2.010 2.183 - 4TET C85 153 2.803 2.245 2.293 - 4TET N4 154 2.671 2.259 2.351 - 4TET C86 155 2.812 2.315 2.154 - 4TET C87 156 2.508 1.796 2.323 - 4TET C88 157 2.426 1.830 2.428 - 4TET H58 158 2.229 2.061 2.264 - 4TET H59 159 2.383 1.993 2.086 - 4TET H60 160 2.875 1.748 1.979 - 4TET H61 161 2.809 1.484 1.621 - 4TET H62 162 2.694 1.616 1.598 - 4TET H63 163 2.655 1.470 1.699 - 4TET H64 164 2.506 1.622 1.791 - 4TET H65 165 2.380 1.729 1.989 - 4TET H66 166 2.906 1.714 2.232 - 4TET H67 167 3.022 1.849 2.416 - 4TET H68 168 2.990 2.091 2.427 - 4TET H69 169 2.683 2.051 2.121 - 4TET H70 170 2.884 2.296 2.346 - 4TET H71 171 2.588 2.263 2.293 - 4TET H72 172 2.903 2.278 2.107 - 4TET H73 173 2.808 2.421 2.178 - 4TET H74 174 2.731 2.292 2.085 - 4TET H75 175 2.595 1.733 2.341 - 4TET H76 176 2.447 1.783 2.523 - 5CAP C89 177 2.136 2.639 1.890 - 5CAP O9 178 2.002 2.592 1.904 - 5CAP H77 179 2.177 2.621 1.789 - 5CAP H78 180 2.204 2.588 1.958 - 5CAP H79 181 2.139 2.744 1.920 - 6CAP C90 182 2.526 2.441 2.722 - 6CAP C91 183 2.484 2.303 2.668 - 6CAP C92 184 2.332 2.293 2.674 - 6CAP C93 185 2.543 2.190 2.754 - 6CAP O10 186 2.512 2.285 2.523 - 6CAP C94 187 2.644 2.265 2.487 - 6CAP O11 188 2.744 2.253 2.563 - 6CAP H80 189 2.488 2.524 2.661 - 6CAP H81 190 2.635 2.444 2.724 - 6CAP H82 191 2.487 2.449 2.824 - 6CAP H83 192 2.292 2.360 2.597 - 6CAP H84 193 2.296 2.313 2.776 - 6CAP H85 194 2.293 2.193 2.651 - 6CAP H86 195 2.527 2.098 2.700 - 6CAP H87 196 2.650 2.207 2.772 - 6CAP H88 197 2.489 2.178 2.848 - 4.32394 4.32394 4.32394 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286800.0 - 197 - 1TET C1 1 1.976 2.555 1.901 - 1TET O1 2 2.063 2.476 1.866 - 1TET C2 3 1.837 2.507 1.890 - 1TET C3 4 1.798 2.417 1.792 - 1TET C4 5 1.664 2.380 1.782 - 1TET C5 6 1.559 2.436 1.858 - 1TET C6 7 1.419 2.388 1.839 - 1TET C7 8 1.339 2.341 1.943 - 1TET C8 9 1.206 2.297 1.925 - 1TET C9 10 1.155 2.294 1.797 - 1TET O2 11 1.035 2.227 1.783 - 1TET C10 12 0.998 2.180 1.654 - 1TET C11 13 1.227 2.347 1.687 - 1TET C12 14 1.358 2.390 1.714 - 1TET C13 15 1.403 2.327 2.075 - 1TET C14 16 1.357 2.390 2.192 - 1TET C15 17 1.422 2.378 2.311 - 1TET C16 18 1.528 2.292 2.327 - 1TET C17 19 1.574 2.215 2.219 - 1TET C18 20 1.507 2.235 2.090 - 1TET C19 21 1.682 2.111 2.234 - 1TET N1 22 1.762 2.104 2.114 - 1TET C20 23 1.622 1.971 2.269 - 1TET C21 24 1.594 2.532 1.951 - 1TET C22 25 1.731 2.563 1.964 - 1TET H1 26 1.872 2.378 1.723 - 1TET H2 27 1.641 2.306 1.707 - 1TET H3 28 1.152 2.257 2.009 - 1TET H4 29 0.964 2.261 1.590 - 1TET H5 30 0.914 2.112 1.668 - 1TET H6 31 1.079 2.126 1.604 - 1TET H7 32 1.194 2.351 1.584 - 1TET H8 33 1.402 2.444 1.631 - 1TET H9 34 1.268 2.451 2.194 - 1TET H10 35 1.387 2.433 2.397 - 1TET H11 36 1.569 2.285 2.427 - 1TET H12 37 1.538 2.175 2.005 - 1TET H13 38 1.742 2.139 2.321 - 1TET H14 39 1.713 2.121 2.025 - 1TET H15 40 1.560 1.982 2.358 - 1TET H16 41 1.701 1.897 2.282 - 1TET H17 42 1.559 1.934 2.186 - 1TET H18 43 1.523 2.588 2.011 - 1TET H19 44 1.748 2.650 2.027 - 2TET C23 45 1.884 2.046 2.112 - 2TET O3 46 1.935 1.993 2.213 - 2TET C24 47 1.956 2.023 1.980 - 2TET C25 48 1.900 2.069 1.855 - 2TET C26 49 1.964 2.041 1.731 - 2TET C27 50 2.089 1.978 1.735 - 2TET C28 51 2.143 1.943 1.602 - 2TET C29 52 2.277 1.957 1.560 - 2TET C30 53 2.316 1.907 1.436 - 2TET C31 54 2.230 1.842 1.350 - 2TET O4 55 2.276 1.810 1.223 - 2TET C32 56 2.195 1.732 1.136 - 2TET C33 57 2.091 1.820 1.395 - 2TET C34 58 2.051 1.879 1.510 - 2TET C35 59 2.382 2.017 1.643 - 2TET C36 60 2.502 1.954 1.669 - 2TET C37 61 2.601 1.999 1.756 - 2TET C38 62 2.575 2.119 1.829 - 2TET C39 63 2.447 2.189 1.813 - 2TET C40 64 2.357 2.135 1.717 - 2TET C41 65 2.421 2.313 1.896 - 2TET N2 66 2.304 2.298 1.985 - 2TET C42 67 2.375 2.434 1.812 - 2TET C43 68 2.149 1.937 1.857 - 2TET C44 69 2.084 1.967 1.979 - 2TET H20 70 1.802 2.116 1.859 - 2TET H21 71 1.922 2.065 1.635 - 2TET H22 72 2.416 1.932 1.404 - 2TET H23 73 2.096 1.776 1.121 - 2TET H24 74 2.174 1.635 1.181 - 2TET H25 75 2.255 1.713 1.047 - 2TET H26 76 2.023 1.759 1.336 - 2TET H27 77 1.951 1.851 1.541 - 2TET H28 78 2.520 1.863 1.614 - 2TET H29 79 2.688 1.937 1.773 - 2TET H30 80 2.642 2.155 1.905 - 2TET H31 81 2.256 2.175 1.705 - 2TET H32 82 2.514 2.343 1.945 - 2TET H33 83 2.218 2.346 1.958 - 2TET H34 84 2.352 2.523 1.871 - 2TET H35 85 2.286 2.413 1.753 - 2TET H36 86 2.449 2.460 1.736 - 2TET H37 87 2.246 1.889 1.854 - 2TET H38 88 2.122 1.929 2.073 - 3TET C45 89 2.312 2.282 2.123 - 3TET O5 90 2.414 2.237 2.175 - 3TET C46 91 2.195 2.322 2.204 - 3TET C47 92 2.064 2.324 2.153 - 3TET C48 93 1.957 2.372 2.228 - 3TET C49 94 1.976 2.405 2.366 - 3TET C50 95 1.856 2.451 2.445 - 3TET C51 96 1.829 2.422 2.580 - 3TET C52 97 1.726 2.483 2.643 - 3TET C53 98 1.629 2.567 2.581 - 3TET O6 99 1.534 2.620 2.663 - 3TET C54 100 1.459 2.729 2.606 - 3TET C55 101 1.649 2.592 2.442 - 3TET C56 102 1.758 2.533 2.380 - 3TET C57 103 1.913 2.331 2.653 - 3TET C58 104 1.967 2.369 2.774 - 3TET C59 105 2.037 2.274 2.852 - 3TET C60 106 2.055 2.142 2.804 - 3TET C61 107 2.004 2.103 2.684 - 3TET C62 108 1.942 2.198 2.601 - 3TET C63 109 2.019 1.965 2.628 - 3TET N3 110 2.114 1.957 2.517 - 3TET C64 111 1.883 1.923 2.580 - 3TET C65 112 2.105 2.395 2.422 - 3TET C66 113 2.208 2.346 2.341 - 3TET H39 114 2.046 2.304 2.047 - 3TET H40 115 1.860 2.374 2.183 - 3TET H41 116 1.712 2.469 2.750 - 3TET H42 117 1.396 2.694 2.523 - 3TET H43 118 1.517 2.814 2.571 - 3TET H44 119 1.383 2.773 2.672 - 3TET H45 120 1.593 2.665 2.384 - 3TET H46 121 1.779 2.549 2.275 - 3TET H47 122 1.948 2.468 2.812 - 3TET H48 123 2.071 2.303 2.950 - 3TET H49 124 2.102 2.071 2.870 - 3TET H50 125 1.891 2.169 2.510 - 3TET H51 126 2.044 1.901 2.712 - 3TET H52 127 2.085 1.979 2.422 - 3TET H53 128 1.857 1.954 2.479 - 3TET H54 129 1.807 1.961 2.649 - 3TET H55 130 1.871 1.814 2.578 - 3TET H56 131 2.123 2.420 2.526 - 3TET H57 132 2.311 2.344 2.376 - 4TET C67 133 2.249 1.932 2.531 - 4TET O7 134 2.281 1.916 2.651 - 4TET C68 135 2.343 1.913 2.413 - 4TET C69 136 2.293 1.933 2.283 - 4TET C70 137 2.370 1.899 2.173 - 4TET C71 138 2.500 1.842 2.191 - 4TET C72 139 2.570 1.774 2.079 - 4TET C73 140 2.700 1.795 2.038 - 4TET C74 141 2.745 1.724 1.933 - 4TET C75 142 2.663 1.637 1.855 - 4TET O8 143 2.703 1.567 1.747 - 4TET C76 144 2.786 1.633 1.654 - 4TET C77 145 2.525 1.630 1.880 - 4TET C78 146 2.479 1.699 1.994 - 4TET C79 147 2.785 1.872 2.129 - 4TET C80 148 2.905 1.821 2.179 - 4TET C81 149 2.991 1.902 2.253 - 4TET C82 150 2.947 2.034 2.288 - 4TET C83 151 2.826 2.081 2.237 - 4TET C84 152 2.750 2.001 2.151 - 4TET C85 153 2.780 2.225 2.270 - 4TET N4 154 2.654 2.223 2.335 - 4TET C86 155 2.774 2.313 2.140 - 4TET C87 156 2.553 1.838 2.321 - 4TET C88 157 2.475 1.877 2.432 - 4TET H58 158 2.195 1.977 2.270 - 4TET H59 159 2.329 1.910 2.074 - 4TET H60 160 2.854 1.728 1.920 - 4TET H61 161 2.780 1.741 1.675 - 4TET H62 162 2.756 1.619 1.549 - 4TET H63 163 2.887 1.601 1.679 - 4TET H64 164 2.453 1.577 1.820 - 4TET H65 165 2.377 1.674 2.022 - 4TET H66 166 2.939 1.720 2.163 - 4TET H67 167 3.084 1.861 2.290 - 4TET H68 168 3.011 2.095 2.351 - 4TET H69 169 2.663 2.037 2.098 - 4TET H70 170 2.863 2.269 2.327 - 4TET H71 171 2.571 2.194 2.283 - 4TET H72 172 2.696 2.271 2.076 - 4TET H73 173 2.863 2.305 2.077 - 4TET H74 174 2.752 2.417 2.163 - 4TET H75 175 2.656 1.813 2.342 - 4TET H76 176 2.511 1.871 2.534 - 5CAP C89 177 2.133 2.720 1.972 - 5CAP O9 178 1.998 2.669 1.964 - 5CAP H77 179 2.196 2.661 2.040 - 5CAP H78 180 2.123 2.821 2.014 - 5CAP H79 181 2.191 2.720 1.879 - 6CAP C90 182 2.485 2.475 2.657 - 6CAP C91 183 2.490 2.322 2.647 - 6CAP C92 184 2.357 2.260 2.692 - 6CAP C93 185 2.607 2.267 2.734 - 6CAP O10 186 2.500 2.285 2.510 - 6CAP C94 187 2.626 2.300 2.449 - 6CAP O11 188 2.709 2.395 2.473 - 6CAP H80 189 2.450 2.511 2.754 - 6CAP H81 190 2.423 2.515 2.576 - 6CAP H82 191 2.586 2.515 2.642 - 6CAP H83 192 2.352 2.153 2.675 - 6CAP H84 193 2.284 2.316 2.635 - 6CAP H85 194 2.338 2.278 2.799 - 6CAP H86 195 2.698 2.324 2.713 - 6CAP H87 196 2.582 2.277 2.840 - 6CAP H88 197 2.619 2.160 2.713 - 4.32309 4.32309 4.32309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 287000.0 - 197 - 1TET C1 1 1.954 2.530 1.869 - 1TET O1 2 2.035 2.482 1.789 - 1TET C2 3 1.818 2.476 1.862 - 1TET C3 4 1.772 2.391 1.764 - 1TET C4 5 1.638 2.343 1.765 - 1TET C5 6 1.544 2.390 1.859 - 1TET C6 7 1.402 2.346 1.865 - 1TET C7 8 1.338 2.308 1.986 - 1TET C8 9 1.197 2.296 1.986 - 1TET C9 10 1.116 2.324 1.872 - 1TET O2 11 0.977 2.309 1.875 - 1TET C10 12 0.904 2.240 1.766 - 1TET C11 13 1.187 2.358 1.753 - 1TET C12 14 1.324 2.366 1.754 - 1TET C13 15 1.414 2.283 2.111 - 1TET C14 16 1.397 2.373 2.218 - 1TET C15 17 1.482 2.361 2.330 - 1TET C16 18 1.580 2.262 2.340 - 1TET C17 19 1.594 2.174 2.236 - 1TET C18 20 1.510 2.181 2.120 - 1TET C19 21 1.694 2.063 2.248 - 1TET N1 22 1.760 2.034 2.115 - 1TET C20 23 1.619 1.935 2.291 - 1TET C21 24 1.593 2.486 1.953 - 1TET C22 25 1.725 2.530 1.952 - 1TET H1 26 1.840 2.348 1.691 - 1TET H2 27 1.604 2.271 1.691 - 1TET H3 28 1.148 2.275 2.080 - 1TET H4 29 0.925 2.299 1.676 - 1TET H5 30 0.797 2.250 1.788 - 1TET H6 31 0.939 2.137 1.752 - 1TET H7 32 1.128 2.383 1.666 - 1TET H8 33 1.378 2.409 1.671 - 1TET H9 34 1.331 2.458 2.213 - 1TET H10 35 1.486 2.433 2.411 - 1TET H11 36 1.645 2.250 2.425 - 1TET H12 37 1.514 2.111 2.037 - 1TET H13 38 1.771 2.096 2.319 - 1TET H14 39 1.699 2.025 2.035 - 1TET H15 40 1.577 1.949 2.391 - 1TET H16 41 1.690 1.850 2.288 - 1TET H17 42 1.529 1.918 2.231 - 1TET H18 43 1.524 2.526 2.027 - 1TET H19 44 1.747 2.599 2.033 - 2TET C23 45 1.895 2.013 2.105 - 2TET O3 46 1.966 2.002 2.204 - 2TET C24 47 1.957 1.992 1.976 - 2TET C25 48 1.918 2.068 1.863 - 2TET C26 49 1.966 2.042 1.737 - 2TET C27 50 2.079 1.958 1.726 - 2TET C28 51 2.137 1.928 1.596 - 2TET C29 52 2.265 1.961 1.556 - 2TET C30 53 2.303 1.924 1.427 - 2TET C31 54 2.216 1.865 1.333 - 2TET O4 55 2.271 1.827 1.212 - 2TET C32 56 2.198 1.739 1.127 - 2TET C33 57 2.084 1.845 1.375 - 2TET C34 58 2.046 1.880 1.500 - 2TET C35 59 2.371 2.019 1.645 - 2TET C36 60 2.497 1.959 1.664 - 2TET C37 61 2.597 2.017 1.738 - 2TET C38 62 2.567 2.137 1.809 - 2TET C39 63 2.441 2.187 1.804 - 2TET C40 64 2.342 2.132 1.722 - 2TET C41 65 2.408 2.306 1.879 - 2TET N2 66 2.296 2.278 1.967 - 2TET C42 67 2.371 2.427 1.807 - 2TET C43 68 2.139 1.900 1.836 - 2TET C44 69 2.075 1.914 1.960 - 2TET H20 70 1.842 2.145 1.872 - 2TET H21 71 1.929 2.097 1.651 - 2TET H22 72 2.404 1.951 1.396 - 2TET H23 73 2.104 1.776 1.086 - 2TET H24 74 2.169 1.653 1.189 - 2TET H25 75 2.263 1.702 1.047 - 2TET H26 76 2.011 1.801 1.307 - 2TET H27 77 1.941 1.863 1.522 - 2TET H28 78 2.525 1.875 1.601 - 2TET H29 79 2.689 1.963 1.759 - 2TET H30 80 2.646 2.188 1.864 - 2TET H31 81 2.244 2.177 1.710 - 2TET H32 82 2.485 2.336 1.950 - 2TET H33 83 2.203 2.297 1.930 - 2TET H34 84 2.290 2.412 1.736 - 2TET H35 85 2.457 2.463 1.749 - 2TET H36 86 2.342 2.509 1.872 - 2TET H37 87 2.215 1.825 1.819 - 2TET H38 88 2.113 1.857 2.045 - 3TET C45 89 2.304 2.273 2.104 - 3TET O5 90 2.412 2.261 2.158 - 3TET C46 91 2.183 2.304 2.185 - 3TET C47 92 2.056 2.313 2.128 - 3TET C48 93 1.949 2.371 2.196 - 3TET C49 94 1.965 2.412 2.333 - 3TET C50 95 1.854 2.480 2.401 - 3TET C51 96 1.803 2.456 2.533 - 3TET C52 97 1.704 2.541 2.597 - 3TET C53 98 1.646 2.647 2.526 - 3TET O6 99 1.562 2.728 2.594 - 3TET C54 100 1.498 2.835 2.519 - 3TET C55 101 1.691 2.660 2.390 - 3TET C56 102 1.795 2.582 2.338 - 3TET C57 103 1.872 2.353 2.617 - 3TET C58 104 1.920 2.389 2.743 - 3TET C59 105 1.989 2.302 2.826 - 3TET C60 106 2.010 2.171 2.777 - 3TET C61 107 1.970 2.131 2.648 - 3TET C62 108 1.897 2.220 2.570 - 3TET C63 109 2.009 1.995 2.595 - 3TET N3 110 2.100 1.994 2.484 - 3TET C64 111 1.891 1.913 2.551 - 3TET C65 112 2.092 2.401 2.386 - 3TET C66 113 2.199 2.346 2.320 - 3TET H39 114 2.044 2.275 2.028 - 3TET H40 115 1.855 2.395 2.147 - 3TET H41 116 1.676 2.527 2.701 - 3TET H42 117 1.571 2.904 2.475 - 3TET H43 118 1.434 2.882 2.593 - 3TET H44 119 1.432 2.812 2.434 - 3TET H45 120 1.645 2.735 2.325 - 3TET H46 121 1.833 2.612 2.241 - 3TET H47 122 1.909 2.494 2.772 - 3TET H48 123 2.033 2.337 2.920 - 3TET H49 124 2.077 2.103 2.829 - 3TET H50 125 1.882 2.187 2.468 - 3TET H51 126 2.044 1.932 2.678 - 3TET H52 127 2.069 2.007 2.388 - 3TET H53 128 1.874 1.937 2.446 - 3TET H54 129 1.804 1.942 2.611 - 3TET H55 130 1.910 1.807 2.568 - 3TET H56 131 2.104 2.445 2.485 - 3TET H57 132 2.295 2.330 2.368 - 4TET C67 133 2.238 1.962 2.506 - 4TET O7 134 2.277 1.921 2.618 - 4TET C68 135 2.338 1.936 2.399 - 4TET C69 136 2.306 1.968 2.262 - 4TET C70 137 2.387 1.929 2.156 - 4TET C71 138 2.499 1.851 2.181 - 4TET C72 139 2.584 1.796 2.074 - 4TET C73 140 2.719 1.817 2.060 - 4TET C74 141 2.789 1.745 1.961 - 4TET C75 142 2.725 1.665 1.866 - 4TET O8 143 2.787 1.598 1.767 - 4TET C76 144 2.886 1.669 1.693 - 4TET C77 145 2.585 1.650 1.874 - 4TET C78 146 2.520 1.719 1.979 - 4TET C79 147 2.793 1.902 2.146 - 4TET C80 148 2.910 1.848 2.201 - 4TET C81 149 2.988 1.921 2.291 - 4TET C82 150 2.951 2.048 2.321 - 4TET C83 151 2.832 2.105 2.266 - 4TET C84 152 2.752 2.032 2.179 - 4TET C85 153 2.801 2.247 2.290 - 4TET N4 154 2.670 2.263 2.352 - 4TET C86 155 2.814 2.327 2.160 - 4TET C87 156 2.531 1.816 2.314 - 4TET C88 157 2.449 1.857 2.420 - 4TET H58 158 2.216 2.025 2.244 - 4TET H59 159 2.367 1.966 2.056 - 4TET H60 160 2.895 1.762 1.949 - 4TET H61 161 2.866 1.777 1.693 - 4TET H62 162 2.896 1.632 1.591 - 4TET H63 163 2.985 1.659 1.739 - 4TET H64 164 2.533 1.588 1.803 - 4TET H65 165 2.412 1.706 1.983 - 4TET H66 166 2.948 1.747 2.190 - 4TET H67 167 3.076 1.880 2.342 - 4TET H68 168 3.016 2.104 2.387 - 4TET H69 169 2.664 2.078 2.135 - 4TET H70 170 2.883 2.282 2.356 - 4TET H71 171 2.589 2.255 2.291 - 4TET H72 172 2.735 2.307 2.087 - 4TET H73 173 2.912 2.304 2.119 - 4TET H74 174 2.809 2.435 2.181 - 4TET H75 175 2.618 1.755 2.333 - 4TET H76 176 2.475 1.822 2.520 - 5CAP C89 177 2.116 2.637 2.005 - 5CAP O9 178 1.985 2.622 1.969 - 5CAP H77 179 2.169 2.540 1.999 - 5CAP H78 180 2.124 2.678 2.105 - 5CAP H79 181 2.167 2.706 1.937 - 6CAP C90 182 2.321 2.293 2.665 - 6CAP C91 183 2.477 2.274 2.661 - 6CAP C92 184 2.511 2.139 2.733 - 6CAP C93 185 2.541 2.393 2.739 - 6CAP O10 186 2.515 2.282 2.524 - 6CAP C94 187 2.644 2.258 2.486 - 6CAP O11 188 2.742 2.250 2.564 - 6CAP H80 189 2.287 2.281 2.768 - 6CAP H81 190 2.282 2.217 2.598 - 6CAP H82 191 2.292 2.394 2.634 - 6CAP H83 192 2.482 2.063 2.659 - 6CAP H84 193 2.453 2.130 2.825 - 6CAP H85 194 2.615 2.132 2.764 - 6CAP H86 195 2.646 2.364 2.758 - 6CAP H87 196 2.551 2.486 2.682 - 6CAP H88 197 2.488 2.405 2.834 - 4.33162 4.33162 4.33162 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 291600.0 - 197 - 1TET C1 1 1.972 2.520 1.866 - 1TET O1 2 2.058 2.454 1.805 - 1TET C2 3 1.837 2.467 1.867 - 1TET C3 4 1.796 2.354 1.796 - 1TET C4 5 1.650 2.322 1.795 - 1TET C5 6 1.556 2.395 1.870 - 1TET C6 7 1.409 2.370 1.869 - 1TET C7 8 1.332 2.343 1.984 - 1TET C8 9 1.196 2.319 1.964 - 1TET C9 10 1.136 2.327 1.841 - 1TET O2 11 1.002 2.301 1.844 - 1TET C10 12 0.931 2.287 1.719 - 1TET C11 13 1.213 2.358 1.727 - 1TET C12 14 1.344 2.386 1.743 - 1TET C13 15 1.394 2.319 2.112 - 1TET C14 16 1.385 2.409 2.218 - 1TET C15 17 1.441 2.384 2.343 - 1TET C16 18 1.525 2.275 2.353 - 1TET C17 19 1.555 2.193 2.249 - 1TET C18 20 1.484 2.214 2.129 - 1TET C19 21 1.663 2.090 2.274 - 1TET N1 22 1.736 2.074 2.149 - 1TET C20 23 1.597 1.958 2.324 - 1TET C21 24 1.611 2.491 1.953 - 1TET C22 25 1.744 2.536 1.948 - 1TET H1 26 1.856 2.287 1.734 - 1TET H2 27 1.620 2.237 1.735 - 1TET H3 28 1.142 2.293 2.054 - 1TET H4 29 0.973 2.203 1.662 - 1TET H5 30 0.950 2.372 1.654 - 1TET H6 31 0.823 2.274 1.731 - 1TET H7 32 1.171 2.374 1.629 - 1TET H8 33 1.405 2.413 1.657 - 1TET H9 34 1.324 2.499 2.215 - 1TET H10 35 1.436 2.461 2.420 - 1TET H11 36 1.563 2.265 2.455 - 1TET H12 37 1.521 2.157 2.044 - 1TET H13 38 1.737 2.128 2.344 - 1TET H14 39 1.691 2.125 2.074 - 1TET H15 40 1.535 1.920 2.243 - 1TET H16 41 1.532 1.969 2.412 - 1TET H17 42 1.671 1.879 2.346 - 1TET H18 43 1.546 2.558 2.008 - 1TET H19 44 1.783 2.620 2.005 - 2TET C23 45 1.858 2.014 2.139 - 2TET O3 46 1.916 1.972 2.240 - 2TET C24 47 1.931 1.994 2.014 - 2TET C25 48 1.861 2.027 1.891 - 2TET C26 49 1.916 1.989 1.768 - 2TET C27 50 2.042 1.932 1.758 - 2TET C28 51 2.108 1.916 1.619 - 2TET C29 52 2.244 1.946 1.591 - 2TET C30 53 2.290 1.916 1.458 - 2TET C31 54 2.208 1.863 1.357 - 2TET O4 55 2.245 1.825 1.229 - 2TET C32 56 2.358 1.897 1.175 - 2TET C33 57 2.073 1.838 1.397 - 2TET C34 58 2.026 1.859 1.523 - 2TET C35 59 2.343 2.008 1.677 - 2TET C36 60 2.468 1.944 1.682 - 2TET C37 61 2.570 1.998 1.757 - 2TET C38 62 2.562 2.117 1.825 - 2TET C39 63 2.435 2.181 1.813 - 2TET C40 64 2.327 2.129 1.741 - 2TET C41 65 2.412 2.317 1.869 - 2TET N2 66 2.291 2.320 1.950 - 2TET C42 67 2.402 2.428 1.766 - 2TET C43 68 2.111 1.903 1.874 - 2TET C44 69 2.058 1.929 2.001 - 2TET H20 70 1.767 2.082 1.894 - 2TET H21 71 1.858 2.020 1.681 - 2TET H22 72 2.392 1.939 1.433 - 2TET H23 73 2.358 1.884 1.066 - 2TET H24 74 2.453 1.856 1.212 - 2TET H25 75 2.364 2.002 1.206 - 2TET H26 76 2.010 1.797 1.318 - 2TET H27 77 1.922 1.834 1.538 - 2TET H28 78 2.488 1.849 1.636 - 2TET H29 79 2.667 1.947 1.754 - 2TET H30 80 2.651 2.148 1.880 - 2TET H31 81 2.234 2.182 1.724 - 2TET H32 82 2.493 2.350 1.933 - 2TET H33 83 2.199 2.336 1.909 - 2TET H34 84 2.317 2.408 1.699 - 2TET H35 85 2.496 2.431 1.708 - 2TET H36 86 2.376 2.524 1.812 - 2TET H37 87 2.212 1.862 1.867 - 2TET H38 88 2.122 1.904 2.084 - 3TET C45 89 2.297 2.287 2.081 - 3TET O5 90 2.404 2.250 2.131 - 3TET C46 91 2.180 2.316 2.163 - 3TET C47 92 2.049 2.318 2.113 - 3TET C48 93 1.947 2.363 2.193 - 3TET C49 94 1.967 2.397 2.327 - 3TET C50 95 1.853 2.455 2.403 - 3TET C51 96 1.831 2.428 2.537 - 3TET C52 97 1.729 2.500 2.600 - 3TET C53 98 1.660 2.608 2.537 - 3TET O6 99 1.562 2.681 2.609 - 3TET C54 100 1.474 2.771 2.535 - 3TET C55 101 1.681 2.632 2.402 - 3TET C56 102 1.777 2.555 2.340 - 3TET C57 103 1.903 2.329 2.618 - 3TET C58 104 1.955 2.367 2.748 - 3TET C59 105 2.016 2.269 2.827 - 3TET C60 106 2.034 2.139 2.785 - 3TET C61 107 2.000 2.107 2.651 - 3TET C62 108 1.933 2.201 2.574 - 3TET C63 109 2.034 1.966 2.602 - 3TET N3 110 2.136 1.973 2.507 - 3TET C64 111 1.914 1.885 2.560 - 3TET C65 112 2.094 2.384 2.378 - 3TET C66 113 2.203 2.351 2.301 - 3TET H39 114 2.024 2.294 2.010 - 3TET H40 115 1.847 2.377 2.153 - 3TET H41 116 1.703 2.479 2.704 - 3TET H42 117 1.393 2.796 2.604 - 3TET H43 118 1.430 2.722 2.447 - 3TET H44 119 1.528 2.862 2.509 - 3TET H45 120 1.624 2.702 2.342 - 3TET H46 121 1.793 2.572 2.234 - 3TET H47 122 1.949 2.471 2.778 - 3TET H48 123 2.046 2.300 2.925 - 3TET H49 124 2.080 2.068 2.852 - 3TET H50 125 1.902 2.163 2.477 - 3TET H51 126 2.070 1.905 2.686 - 3TET H52 127 2.099 2.001 2.416 - 3TET H53 128 1.843 1.879 2.643 - 3TET H54 129 1.947 1.783 2.535 - 3TET H55 130 1.874 1.921 2.465 - 3TET H56 131 2.115 2.423 2.477 - 3TET H57 132 2.304 2.361 2.342 - 4TET C67 133 2.264 1.917 2.517 - 4TET O7 134 2.298 1.865 2.622 - 4TET C68 135 2.352 1.897 2.394 - 4TET C69 136 2.317 1.944 2.267 - 4TET C70 137 2.394 1.915 2.156 - 4TET C71 138 2.514 1.840 2.169 - 4TET C72 139 2.591 1.793 2.060 - 4TET C73 140 2.729 1.828 2.039 - 4TET C74 141 2.794 1.772 1.924 - 4TET C75 142 2.735 1.675 1.840 - 4TET O8 143 2.815 1.615 1.749 - 4TET C76 144 2.776 1.497 1.681 - 4TET C77 145 2.597 1.651 1.861 - 4TET C78 146 2.523 1.711 1.967 - 4TET C79 147 2.806 1.922 2.122 - 4TET C80 148 2.936 1.893 2.162 - 4TET C81 149 3.014 1.986 2.236 - 4TET C82 150 2.957 2.110 2.268 - 4TET C83 151 2.826 2.135 2.237 - 4TET C84 152 2.753 2.046 2.164 - 4TET C85 153 2.766 2.269 2.270 - 4TET N4 154 2.645 2.266 2.349 - 4TET C86 155 2.739 2.353 2.141 - 4TET C87 156 2.550 1.798 2.296 - 4TET C88 157 2.474 1.826 2.405 - 4TET H58 158 2.230 2.007 2.259 - 4TET H59 159 2.362 1.954 2.060 - 4TET H60 160 2.898 1.796 1.902 - 4TET H61 161 2.846 1.459 1.607 - 4TET H62 162 2.682 1.511 1.625 - 4TET H63 163 2.759 1.418 1.754 - 4TET H64 164 2.550 1.582 1.791 - 4TET H65 165 2.419 1.685 1.980 - 4TET H66 166 2.983 1.802 2.126 - 4TET H67 167 3.117 1.965 2.262 - 4TET H68 168 3.026 2.174 2.325 - 4TET H69 169 2.651 2.065 2.130 - 4TET H70 170 2.842 2.321 2.329 - 4TET H71 171 2.560 2.290 2.298 - 4TET H72 172 2.689 2.450 2.155 - 4TET H73 173 2.666 2.310 2.071 - 4TET H74 174 2.835 2.366 2.090 - 4TET H75 175 2.635 1.731 2.311 - 4TET H76 176 2.504 1.787 2.502 - 5CAP C89 177 2.145 2.658 1.963 - 5CAP O9 178 2.004 2.639 1.927 - 5CAP H77 179 2.175 2.585 2.039 - 5CAP H78 180 2.159 2.757 2.007 - 5CAP H79 181 2.216 2.645 1.880 - 6CAP C90 182 2.534 2.424 2.718 - 6CAP C91 183 2.472 2.289 2.669 - 6CAP C92 184 2.321 2.298 2.677 - 6CAP C93 185 2.523 2.178 2.761 - 6CAP O10 186 2.505 2.274 2.530 - 6CAP C94 187 2.629 2.264 2.481 - 6CAP O11 188 2.730 2.261 2.551 - 6CAP H80 189 2.490 2.459 2.812 - 6CAP H81 190 2.515 2.503 2.646 - 6CAP H82 191 2.640 2.409 2.735 - 6CAP H83 192 2.289 2.317 2.780 - 6CAP H84 193 2.280 2.202 2.643 - 6CAP H85 194 2.291 2.379 2.612 - 6CAP H86 195 2.631 2.172 2.780 - 6CAP H87 196 2.474 2.196 2.858 - 6CAP H88 197 2.488 2.085 2.718 - 4.32094 4.32094 4.32094 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292600.0 - 197 - 1TET C1 1 2.022 2.492 1.843 - 1TET O1 2 2.093 2.396 1.817 - 1TET C2 3 1.880 2.457 1.841 - 1TET C3 4 1.819 2.378 1.746 - 1TET C4 5 1.684 2.349 1.747 - 1TET C5 6 1.598 2.392 1.853 - 1TET C6 7 1.451 2.368 1.841 - 1TET C7 8 1.369 2.329 1.952 - 1TET C8 9 1.225 2.324 1.935 - 1TET C9 10 1.164 2.356 1.811 - 1TET O2 11 1.031 2.344 1.782 - 1TET C10 12 0.947 2.257 1.861 - 1TET C11 13 1.249 2.392 1.708 - 1TET C12 14 1.390 2.402 1.721 - 1TET C13 15 1.428 2.299 2.084 - 1TET C14 16 1.384 2.361 2.198 - 1TET C15 17 1.429 2.325 2.323 - 1TET C16 18 1.524 2.226 2.346 - 1TET C17 19 1.573 2.157 2.236 - 1TET C18 20 1.518 2.192 2.105 - 1TET C19 21 1.689 2.059 2.257 - 1TET N1 22 1.758 2.038 2.135 - 1TET C20 23 1.624 1.935 2.308 - 1TET C21 24 1.650 2.477 1.947 - 1TET C22 25 1.788 2.514 1.939 - 1TET H1 26 1.889 2.334 1.676 - 1TET H2 27 1.646 2.293 1.662 - 1TET H3 28 1.169 2.302 2.024 - 1TET H4 29 0.846 2.260 1.819 - 1TET H5 30 0.947 2.299 1.961 - 1TET H6 31 0.977 2.151 1.862 - 1TET H7 32 1.197 2.428 1.619 - 1TET H8 33 1.451 2.435 1.637 - 1TET H9 34 1.320 2.449 2.199 - 1TET H10 35 1.395 2.387 2.406 - 1TET H11 36 1.563 2.206 2.446 - 1TET H12 37 1.539 2.135 2.015 - 1TET H13 38 1.759 2.097 2.332 - 1TET H14 39 1.712 2.061 2.047 - 1TET H15 40 1.554 1.910 2.227 - 1TET H16 41 1.565 1.945 2.399 - 1TET H17 42 1.696 1.852 2.320 - 1TET H18 43 1.581 2.521 2.019 - 1TET H19 44 1.834 2.579 2.012 - 2TET C23 45 1.884 1.984 2.128 - 2TET O3 46 1.938 1.941 2.229 - 2TET C24 47 1.944 1.971 1.992 - 2TET C25 48 1.905 2.060 1.890 - 2TET C26 49 1.964 2.052 1.760 - 2TET C27 50 2.059 1.954 1.732 - 2TET C28 51 2.102 1.946 1.587 - 2TET C29 52 2.230 1.955 1.550 - 2TET C30 53 2.264 1.935 1.418 - 2TET C31 54 2.175 1.903 1.316 - 2TET O4 55 2.225 1.883 1.189 - 2TET C32 56 2.128 1.898 1.085 - 2TET C33 57 2.041 1.882 1.362 - 2TET C34 58 2.003 1.907 1.492 - 2TET C35 59 2.344 1.998 1.642 - 2TET C36 60 2.457 1.919 1.642 - 2TET C37 61 2.565 1.958 1.723 - 2TET C38 62 2.566 2.070 1.803 - 2TET C39 63 2.454 2.154 1.804 - 2TET C40 64 2.342 2.110 1.724 - 2TET C41 65 2.454 2.283 1.885 - 2TET N2 66 2.339 2.294 1.966 - 2TET C42 67 2.455 2.401 1.794 - 2TET C43 68 2.112 1.874 1.839 - 2TET C44 69 2.053 1.883 1.964 - 2TET H20 70 1.828 2.133 1.911 - 2TET H21 71 1.931 2.117 1.680 - 2TET H22 72 2.369 1.942 1.388 - 2TET H23 73 2.177 1.888 0.989 - 2TET H24 74 2.075 1.994 1.084 - 2TET H25 75 2.049 1.823 1.093 - 2TET H26 76 1.962 1.864 1.289 - 2TET H27 77 1.901 1.889 1.523 - 2TET H28 78 2.467 1.832 1.578 - 2TET H29 79 2.655 1.898 1.729 - 2TET H30 80 2.658 2.086 1.858 - 2TET H31 81 2.251 2.167 1.737 - 2TET H32 82 2.541 2.265 1.950 - 2TET H33 83 2.252 2.319 1.919 - 2TET H34 84 2.450 2.491 1.854 - 2TET H35 85 2.372 2.405 1.723 - 2TET H36 86 2.545 2.401 1.732 - 2TET H37 87 2.191 1.801 1.827 - 2TET H38 88 2.087 1.830 2.053 - 3TET C45 89 2.337 2.282 2.103 - 3TET O5 90 2.444 2.263 2.170 - 3TET C46 91 2.214 2.308 2.184 - 3TET C47 92 2.084 2.302 2.127 - 3TET C48 93 1.971 2.352 2.198 - 3TET C49 94 1.980 2.401 2.327 - 3TET C50 95 1.860 2.451 2.396 - 3TET C51 96 1.826 2.437 2.531 - 3TET C52 97 1.714 2.504 2.587 - 3TET C53 98 1.631 2.582 2.509 - 3TET O6 99 1.516 2.634 2.566 - 3TET C54 100 1.442 2.732 2.488 - 3TET C55 101 1.665 2.596 2.373 - 3TET C56 102 1.779 2.533 2.320 - 3TET C57 103 1.899 2.341 2.622 - 3TET C58 104 1.914 2.382 2.754 - 3TET C59 105 1.973 2.287 2.844 - 3TET C60 106 2.006 2.157 2.806 - 3TET C61 107 1.984 2.119 2.673 - 3TET C62 108 1.927 2.209 2.587 - 3TET C63 109 2.019 1.979 2.630 - 3TET N3 110 2.122 1.987 2.518 - 3TET C64 111 1.899 1.899 2.587 - 3TET C65 112 2.106 2.400 2.385 - 3TET C66 113 2.222 2.352 2.315 - 3TET H39 114 2.068 2.261 2.028 - 3TET H40 115 1.875 2.349 2.147 - 3TET H41 116 1.685 2.489 2.691 - 3TET H42 117 1.355 2.768 2.545 - 3TET H43 118 1.401 2.688 2.397 - 3TET H44 119 1.508 2.815 2.466 - 3TET H45 120 1.607 2.666 2.312 - 3TET H46 121 1.807 2.559 2.219 - 3TET H47 122 1.890 2.484 2.782 - 3TET H48 123 1.998 2.323 2.943 - 3TET H49 124 2.048 2.094 2.884 - 3TET H50 125 1.902 2.182 2.484 - 3TET H51 126 2.064 1.921 2.710 - 3TET H52 127 2.089 1.981 2.423 - 3TET H53 128 1.833 1.952 2.518 - 3TET H54 129 1.840 1.859 2.670 - 3TET H55 130 1.925 1.809 2.529 - 3TET H56 131 2.108 2.444 2.485 - 3TET H57 132 2.313 2.364 2.373 - 4TET C67 133 2.254 1.967 2.544 - 4TET O7 134 2.293 1.932 2.654 - 4TET C68 135 2.338 1.944 2.424 - 4TET C69 136 2.299 1.963 2.293 - 4TET C70 137 2.380 1.927 2.186 - 4TET C71 138 2.503 1.868 2.206 - 4TET C72 139 2.577 1.814 2.093 - 4TET C73 140 2.715 1.837 2.073 - 4TET C74 141 2.783 1.770 1.967 - 4TET C75 142 2.713 1.675 1.885 - 4TET O8 143 2.776 1.616 1.780 - 4TET C76 144 2.718 1.499 1.727 - 4TET C77 145 2.580 1.656 1.912 - 4TET C78 146 2.508 1.720 2.013 - 4TET C79 147 2.796 1.938 2.149 - 4TET C80 148 2.939 1.924 2.160 - 4TET C81 149 3.024 2.022 2.213 - 4TET C82 150 2.970 2.146 2.248 - 4TET C83 151 2.831 2.169 2.250 - 4TET C84 152 2.744 2.067 2.191 - 4TET C85 153 2.781 2.303 2.288 - 4TET N4 154 2.657 2.282 2.366 - 4TET C86 155 2.757 2.397 2.171 - 4TET C87 156 2.546 1.855 2.335 - 4TET C88 157 2.470 1.894 2.444 - 4TET H58 158 2.204 2.015 2.283 - 4TET H59 159 2.346 1.934 2.083 - 4TET H60 160 2.887 1.794 1.947 - 4TET H61 161 2.670 1.445 1.808 - 4TET H62 162 2.801 1.442 1.683 - 4TET H63 163 2.646 1.522 1.648 - 4TET H64 164 2.515 1.593 1.853 - 4TET H65 165 2.401 1.705 2.024 - 4TET H66 166 2.986 1.829 2.142 - 4TET H67 167 3.131 2.002 2.216 - 4TET H68 168 3.036 2.219 2.293 - 4TET H69 169 2.643 2.095 2.170 - 4TET H70 170 2.854 2.340 2.361 - 4TET H71 171 2.575 2.259 2.310 - 4TET H72 172 2.839 2.399 2.100 - 4TET H73 173 2.735 2.500 2.198 - 4TET H74 174 2.675 2.356 2.112 - 4TET H75 175 2.646 1.817 2.355 - 4TET H76 176 2.510 1.878 2.544 - 5CAP C89 177 2.204 2.631 1.883 - 5CAP O9 178 2.064 2.619 1.870 - 5CAP H77 179 2.261 2.609 1.791 - 5CAP H78 180 2.238 2.562 1.961 - 5CAP H79 181 2.229 2.730 1.921 - 6CAP C90 182 2.536 2.412 2.782 - 6CAP C91 183 2.475 2.307 2.687 - 6CAP C92 184 2.324 2.315 2.685 - 6CAP C93 185 2.514 2.165 2.730 - 6CAP O10 186 2.513 2.312 2.545 - 6CAP C94 187 2.643 2.304 2.505 - 6CAP O11 188 2.746 2.314 2.576 - 6CAP H80 189 2.643 2.413 2.805 - 6CAP H81 190 2.483 2.392 2.875 - 6CAP H82 191 2.517 2.517 2.759 - 6CAP H83 192 2.273 2.251 2.612 - 6CAP H84 193 2.299 2.419 2.668 - 6CAP H85 194 2.283 2.287 2.782 - 6CAP H86 195 2.524 2.103 2.641 - 6CAP H87 196 2.612 2.166 2.780 - 6CAP H88 197 2.442 2.122 2.800 - 4.32841 4.32841 4.32841 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 293000.0 - 197 - 1TET C1 1 1.968 2.507 1.806 - 1TET O1 2 2.056 2.441 1.746 - 1TET C2 3 1.825 2.456 1.802 - 1TET C3 4 1.785 2.342 1.732 - 1TET C4 5 1.656 2.287 1.749 - 1TET C5 6 1.557 2.359 1.813 - 1TET C6 7 1.417 2.305 1.828 - 1TET C7 8 1.351 2.287 1.947 - 1TET C8 9 1.212 2.235 1.947 - 1TET C9 10 1.149 2.203 1.826 - 1TET O2 11 1.019 2.160 1.827 - 1TET C10 12 0.937 2.184 1.713 - 1TET C11 13 1.215 2.228 1.706 - 1TET C12 14 1.346 2.278 1.704 - 1TET C13 15 1.416 2.306 2.073 - 1TET C14 16 1.380 2.405 2.167 - 1TET C15 17 1.448 2.413 2.290 - 1TET C16 18 1.554 2.323 2.311 - 1TET C17 19 1.589 2.220 2.217 - 1TET C18 20 1.526 2.218 2.096 - 1TET C19 21 1.694 2.113 2.252 - 1TET N1 22 1.781 2.085 2.138 - 1TET C20 23 1.628 1.974 2.281 - 1TET C21 24 1.599 2.483 1.874 - 1TET C22 25 1.727 2.524 1.876 - 1TET H1 26 1.852 2.284 1.669 - 1TET H2 27 1.640 2.188 1.708 - 1TET H3 28 1.159 2.222 2.040 - 1TET H4 29 0.834 2.163 1.743 - 1TET H5 30 0.957 2.114 1.631 - 1TET H6 31 0.946 2.289 1.684 - 1TET H7 32 1.158 2.225 1.614 - 1TET H8 33 1.400 2.286 1.610 - 1TET H9 34 1.311 2.486 2.145 - 1TET H10 35 1.435 2.491 2.363 - 1TET H11 36 1.606 2.329 2.406 - 1TET H12 37 1.550 2.148 2.017 - 1TET H13 38 1.753 2.149 2.337 - 1TET H14 39 1.738 2.086 2.046 - 1TET H15 40 1.557 1.974 2.365 - 1TET H16 41 1.701 1.895 2.304 - 1TET H17 42 1.571 1.944 2.193 - 1TET H18 43 1.532 2.547 1.930 - 1TET H19 44 1.743 2.619 1.928 - 2TET C23 45 1.914 2.052 2.142 - 2TET O3 46 1.981 2.052 2.247 - 2TET C24 47 1.971 2.028 2.006 - 2TET C25 48 1.911 2.081 1.890 - 2TET C26 49 1.960 2.051 1.765 - 2TET C27 50 2.070 1.971 1.745 - 2TET C28 51 2.118 1.938 1.606 - 2TET C29 52 2.255 1.944 1.566 - 2TET C30 53 2.290 1.919 1.434 - 2TET C31 54 2.190 1.878 1.341 - 2TET O4 55 2.207 1.870 1.205 - 2TET C32 56 2.332 1.897 1.143 - 2TET C33 57 2.062 1.868 1.381 - 2TET C34 58 2.023 1.895 1.514 - 2TET C35 59 2.361 1.992 1.656 - 2TET C36 60 2.484 1.928 1.667 - 2TET C37 61 2.583 1.981 1.751 - 2TET C38 62 2.562 2.100 1.821 - 2TET C39 63 2.437 2.167 1.817 - 2TET C40 64 2.342 2.111 1.729 - 2TET C41 65 2.425 2.291 1.900 - 2TET N2 66 2.317 2.279 1.999 - 2TET C42 67 2.390 2.419 1.824 - 2TET C43 68 2.133 1.924 1.862 - 2TET C44 69 2.085 1.951 1.994 - 2TET H20 70 1.820 2.139 1.899 - 2TET H21 71 1.909 2.095 1.679 - 2TET H22 72 2.392 1.916 1.400 - 2TET H23 73 2.316 1.891 1.036 - 2TET H24 74 2.414 1.829 1.169 - 2TET H25 75 2.362 2.001 1.162 - 2TET H26 76 1.994 1.830 1.307 - 2TET H27 77 1.919 1.896 1.542 - 2TET H28 78 2.499 1.832 1.619 - 2TET H29 79 2.676 1.927 1.766 - 2TET H30 80 2.645 2.141 1.877 - 2TET H31 81 2.244 2.158 1.722 - 2TET H32 82 2.521 2.307 1.948 - 2TET H33 83 2.223 2.274 1.958 - 2TET H34 84 2.369 2.503 1.889 - 2TET H35 85 2.307 2.397 1.756 - 2TET H36 86 2.467 2.447 1.753 - 2TET H37 87 2.225 1.867 1.854 - 2TET H38 88 2.137 1.910 2.079 - 3TET C45 89 2.324 2.319 2.130 - 3TET O5 90 2.431 2.337 2.177 - 3TET C46 91 2.207 2.376 2.206 - 3TET C47 92 2.081 2.355 2.152 - 3TET C48 93 1.968 2.391 2.224 - 3TET C49 94 1.981 2.450 2.353 - 3TET C50 95 1.864 2.505 2.426 - 3TET C51 96 1.841 2.481 2.561 - 3TET C52 97 1.730 2.546 2.616 - 3TET C53 98 1.648 2.634 2.547 - 3TET O6 99 1.552 2.714 2.604 - 3TET C54 100 1.495 2.670 2.727 - 3TET C55 101 1.682 2.661 2.418 - 3TET C56 102 1.788 2.599 2.360 - 3TET C57 103 1.917 2.382 2.639 - 3TET C58 104 1.944 2.408 2.772 - 3TET C59 105 2.026 2.316 2.840 - 3TET C60 106 2.044 2.182 2.796 - 3TET C61 107 1.990 2.148 2.671 - 3TET C62 108 1.933 2.253 2.592 - 3TET C63 109 2.011 2.007 2.621 - 3TET N3 110 2.114 2.007 2.521 - 3TET C64 111 1.885 1.935 2.582 - 3TET C65 112 2.113 2.479 2.404 - 3TET C66 113 2.222 2.437 2.331 - 3TET H39 114 2.058 2.305 2.059 - 3TET H40 115 1.867 2.379 2.187 - 3TET H41 116 1.712 2.519 2.720 - 3TET H42 117 1.559 2.696 2.812 - 3TET H43 118 1.471 2.564 2.723 - 3TET H44 119 1.399 2.720 2.740 - 3TET H45 120 1.616 2.723 2.357 - 3TET H46 121 1.821 2.630 2.262 - 3TET H47 122 1.924 2.505 2.816 - 3TET H48 123 2.080 2.338 2.931 - 3TET H49 124 2.104 2.115 2.857 - 3TET H50 125 1.897 2.226 2.494 - 3TET H51 126 2.044 1.954 2.711 - 3TET H52 127 2.101 2.065 2.439 - 3TET H53 128 1.888 1.854 2.509 - 3TET H54 129 1.810 2.001 2.538 - 3TET H55 130 1.843 1.885 2.671 - 3TET H56 131 2.125 2.543 2.491 - 3TET H57 132 2.318 2.461 2.374 - 4TET C67 133 2.233 1.946 2.540 - 4TET O7 134 2.263 1.905 2.655 - 4TET C68 135 2.321 1.910 2.428 - 4TET C69 136 2.307 1.978 2.305 - 4TET C70 137 2.387 1.940 2.197 - 4TET C71 138 2.488 1.843 2.214 - 4TET C72 139 2.557 1.791 2.089 - 4TET C73 140 2.694 1.811 2.056 - 4TET C74 141 2.747 1.747 1.948 - 4TET C75 142 2.670 1.665 1.868 - 4TET O8 143 2.731 1.607 1.758 - 4TET C76 144 2.656 1.526 1.670 - 4TET C77 145 2.539 1.643 1.898 - 4TET C78 146 2.484 1.700 2.016 - 4TET C79 147 2.787 1.899 2.130 - 4TET C80 148 2.913 1.849 2.162 - 4TET C81 149 2.997 1.928 2.242 - 4TET C82 150 2.966 2.062 2.269 - 4TET C83 151 2.842 2.116 2.238 - 4TET C84 152 2.755 2.030 2.169 - 4TET C85 153 2.806 2.259 2.268 - 4TET N4 154 2.677 2.276 2.334 - 4TET C86 155 2.801 2.340 2.131 - 4TET C87 156 2.508 1.786 2.343 - 4TET C88 157 2.419 1.811 2.448 - 4TET H58 158 2.229 2.054 2.298 - 4TET H59 159 2.376 1.993 2.103 - 4TET H60 160 2.849 1.765 1.921 - 4TET H61 161 2.569 1.589 1.646 - 4TET H62 162 2.621 1.435 1.721 - 4TET H63 163 2.716 1.496 1.583 - 4TET H64 164 2.482 1.567 1.845 - 4TET H65 165 2.381 1.682 2.042 - 4TET H66 166 2.949 1.749 2.141 - 4TET H67 167 3.088 1.882 2.278 - 4TET H68 168 3.044 2.127 2.310 - 4TET H69 169 2.657 2.073 2.150 - 4TET H70 170 2.889 2.307 2.319 - 4TET H71 171 2.594 2.280 2.275 - 4TET H72 172 2.898 2.326 2.083 - 4TET H73 173 2.795 2.446 2.158 - 4TET H74 174 2.721 2.313 2.061 - 4TET H75 175 2.587 1.712 2.346 - 4TET H76 176 2.434 1.759 2.543 - 5CAP C89 177 2.127 2.673 1.868 - 5CAP O9 178 1.994 2.624 1.870 - 5CAP H77 179 2.125 2.778 1.898 - 5CAP H78 180 2.170 2.681 1.768 - 5CAP H79 181 2.196 2.614 1.928 - 6CAP C90 182 2.553 2.375 2.753 - 6CAP C91 183 2.477 2.286 2.651 - 6CAP C92 184 2.327 2.329 2.659 - 6CAP C93 185 2.488 2.136 2.681 - 6CAP O10 186 2.522 2.320 2.511 - 6CAP C94 187 2.647 2.290 2.470 - 6CAP O11 188 2.741 2.264 2.545 - 6CAP H80 189 2.490 2.393 2.840 - 6CAP H81 190 2.579 2.470 2.708 - 6CAP H82 191 2.646 2.335 2.795 - 6CAP H83 192 2.297 2.302 2.761 - 6CAP H84 193 2.265 2.275 2.587 - 6CAP H85 194 2.319 2.436 2.635 - 6CAP H86 195 2.462 2.074 2.596 - 6CAP H87 196 2.593 2.109 2.701 - 6CAP H88 197 2.427 2.116 2.769 - 4.30941 4.30941 4.30941 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 295000.0 - 197 - 1TET C1 1 1.956 2.546 1.892 - 1TET O1 2 2.042 2.473 1.847 - 1TET C2 3 1.816 2.499 1.867 - 1TET C3 4 1.789 2.388 1.791 - 1TET C4 5 1.663 2.337 1.779 - 1TET C5 6 1.559 2.400 1.844 - 1TET C6 7 1.424 2.333 1.827 - 1TET C7 8 1.349 2.301 1.944 - 1TET C8 9 1.216 2.253 1.928 - 1TET C9 10 1.159 2.241 1.801 - 1TET O2 11 1.033 2.190 1.803 - 1TET C10 12 0.977 2.148 1.682 - 1TET C11 13 1.230 2.284 1.692 - 1TET C12 14 1.365 2.325 1.702 - 1TET C13 15 1.411 2.304 2.079 - 1TET C14 16 1.383 2.403 2.173 - 1TET C15 17 1.452 2.399 2.292 - 1TET C16 18 1.555 2.304 2.321 - 1TET C17 19 1.591 2.206 2.228 - 1TET C18 20 1.515 2.204 2.105 - 1TET C19 21 1.701 2.106 2.261 - 1TET N1 22 1.781 2.093 2.141 - 1TET C20 23 1.631 1.971 2.289 - 1TET C21 24 1.584 2.511 1.922 - 1TET C22 25 1.711 2.564 1.935 - 1TET H1 26 1.863 2.340 1.727 - 1TET H2 27 1.653 2.247 1.719 - 1TET H3 28 1.172 2.213 2.019 - 1TET H4 29 0.962 2.233 1.615 - 1TET H5 30 0.878 2.107 1.700 - 1TET H6 31 1.040 2.074 1.633 - 1TET H7 32 1.180 2.277 1.595 - 1TET H8 33 1.417 2.349 1.611 - 1TET H9 34 1.303 2.474 2.153 - 1TET H10 35 1.423 2.468 2.370 - 1TET H11 36 1.604 2.303 2.417 - 1TET H12 37 1.540 2.131 2.031 - 1TET H13 38 1.753 2.133 2.352 - 1TET H14 39 1.742 2.135 2.057 - 1TET H15 40 1.551 1.948 2.218 - 1TET H16 41 1.580 1.979 2.385 - 1TET H17 42 1.692 1.882 2.302 - 1TET H18 43 1.501 2.562 1.971 - 1TET H19 44 1.731 2.653 1.994 - 2TET C23 45 1.905 2.033 2.128 - 2TET O3 46 1.968 2.001 2.230 - 2TET C24 47 1.958 2.004 1.995 - 2TET C25 48 1.882 2.027 1.878 - 2TET C26 49 1.941 2.003 1.748 - 2TET C27 50 2.075 1.966 1.735 - 2TET C28 51 2.131 1.947 1.600 - 2TET C29 52 2.270 1.964 1.562 - 2TET C30 53 2.306 1.942 1.428 - 2TET C31 54 2.227 1.892 1.332 - 2TET O4 55 2.270 1.849 1.211 - 2TET C32 56 2.219 1.715 1.168 - 2TET C33 57 2.087 1.870 1.371 - 2TET C34 58 2.046 1.900 1.499 - 2TET C35 59 2.372 2.025 1.648 - 2TET C36 60 2.498 1.972 1.659 - 2TET C37 61 2.604 2.024 1.735 - 2TET C38 62 2.573 2.139 1.809 - 2TET C39 63 2.448 2.198 1.808 - 2TET C40 64 2.346 2.140 1.728 - 2TET C41 65 2.425 2.324 1.893 - 2TET N2 66 2.310 2.316 1.979 - 2TET C42 67 2.409 2.433 1.796 - 2TET C43 68 2.142 1.931 1.849 - 2TET C44 69 2.084 1.953 1.977 - 2TET H20 70 1.789 2.079 1.893 - 2TET H21 71 1.889 2.037 1.659 - 2TET H22 72 2.409 1.959 1.398 - 2TET H23 73 2.133 1.722 1.100 - 2TET H24 74 2.188 1.652 1.252 - 2TET H25 75 2.303 1.665 1.117 - 2TET H26 76 2.021 1.828 1.295 - 2TET H27 77 1.941 1.882 1.519 - 2TET H28 78 2.531 1.881 1.611 - 2TET H29 79 2.701 1.977 1.736 - 2TET H30 80 2.648 2.184 1.871 - 2TET H31 81 2.245 2.183 1.726 - 2TET H32 82 2.514 2.352 1.950 - 2TET H33 83 2.225 2.355 1.940 - 2TET H34 84 2.496 2.453 1.733 - 2TET H35 85 2.386 2.525 1.852 - 2TET H36 86 2.324 2.415 1.730 - 2TET H37 87 2.244 1.896 1.836 - 2TET H38 88 2.152 1.931 2.059 - 3TET C45 89 2.324 2.307 2.114 - 3TET O5 90 2.430 2.270 2.166 - 3TET C46 91 2.213 2.344 2.201 - 3TET C47 92 2.080 2.341 2.148 - 3TET C48 93 1.971 2.381 2.224 - 3TET C49 94 1.986 2.430 2.357 - 3TET C50 95 1.869 2.484 2.434 - 3TET C51 96 1.844 2.449 2.570 - 3TET C52 97 1.739 2.517 2.637 - 3TET C53 98 1.655 2.613 2.572 - 3TET O6 99 1.548 2.665 2.637 - 3TET C54 100 1.497 2.791 2.591 - 3TET C55 101 1.686 2.638 2.441 - 3TET C56 102 1.787 2.571 2.370 - 3TET C57 103 1.921 2.346 2.640 - 3TET C58 104 1.951 2.364 2.780 - 3TET C59 105 2.016 2.265 2.855 - 3TET C60 106 2.039 2.137 2.798 - 3TET C61 107 2.013 2.115 2.663 - 3TET C62 108 1.955 2.222 2.587 - 3TET C63 109 2.033 1.973 2.607 - 3TET N3 110 2.136 1.964 2.507 - 3TET C64 111 1.897 1.917 2.563 - 3TET C65 112 2.122 2.441 2.401 - 3TET C66 113 2.232 2.395 2.328 - 3TET H39 114 2.061 2.299 2.051 - 3TET H40 115 1.870 2.381 2.184 - 3TET H41 116 1.713 2.486 2.737 - 3TET H42 117 1.571 2.858 2.549 - 3TET H43 118 1.452 2.837 2.680 - 3TET H44 119 1.428 2.778 2.507 - 3TET H45 120 1.630 2.710 2.381 - 3TET H46 121 1.807 2.585 2.264 - 3TET H47 122 1.942 2.460 2.829 - 3TET H48 123 2.032 2.286 2.959 - 3TET H49 124 2.085 2.056 2.853 - 3TET H50 125 1.935 2.211 2.481 - 3TET H51 126 2.068 1.912 2.691 - 3TET H52 127 2.105 1.983 2.412 - 3TET H53 128 1.852 1.987 2.493 - 3TET H54 129 1.829 1.906 2.648 - 3TET H55 130 1.913 1.820 2.513 - 3TET H56 131 2.148 2.484 2.499 - 3TET H57 132 2.331 2.408 2.370 - 4TET C67 133 2.272 1.930 2.519 - 4TET O7 134 2.307 1.895 2.629 - 4TET C68 135 2.349 1.917 2.396 - 4TET C69 136 2.315 1.980 2.278 - 4TET C70 137 2.380 1.958 2.159 - 4TET C71 138 2.476 1.855 2.154 - 4TET C72 139 2.546 1.822 2.031 - 4TET C73 140 2.689 1.837 2.020 - 4TET C74 141 2.756 1.775 1.911 - 4TET C75 142 2.688 1.701 1.815 - 4TET O8 143 2.754 1.656 1.706 - 4TET C76 144 2.702 1.531 1.654 - 4TET C77 145 2.549 1.692 1.825 - 4TET C78 146 2.480 1.746 1.938 - 4TET C79 147 2.764 1.899 2.127 - 4TET C80 148 2.886 1.838 2.177 - 4TET C81 149 2.966 1.906 2.266 - 4TET C82 150 2.937 2.041 2.308 - 4TET C83 151 2.825 2.107 2.257 - 4TET C84 152 2.733 2.029 2.170 - 4TET C85 153 2.780 2.239 2.306 - 4TET N4 154 2.651 2.230 2.368 - 4TET C86 155 2.768 2.343 2.197 - 4TET C87 156 2.518 1.790 2.272 - 4TET C88 157 2.451 1.822 2.389 - 4TET H58 158 2.240 2.058 2.279 - 4TET H59 159 2.366 2.013 2.066 - 4TET H60 160 2.859 1.804 1.891 - 4TET H61 161 2.624 1.552 1.581 - 4TET H62 162 2.676 1.462 1.735 - 4TET H63 163 2.779 1.484 1.592 - 4TET H64 164 2.494 1.647 1.744 - 4TET H65 165 2.372 1.748 1.927 - 4TET H66 166 2.925 1.740 2.151 - 4TET H67 167 3.050 1.857 2.314 - 4TET H68 168 2.998 2.095 2.379 - 4TET H69 169 2.645 2.078 2.130 - 4TET H70 170 2.856 2.277 2.375 - 4TET H71 171 2.566 2.243 2.315 - 4TET H72 172 2.687 2.332 2.125 - 4TET H73 173 2.862 2.341 2.141 - 4TET H74 174 2.764 2.444 2.237 - 4TET H75 175 2.595 1.714 2.269 - 4TET H76 176 2.487 1.772 2.478 - 5CAP C89 177 2.108 2.694 1.998 - 5CAP O9 178 1.975 2.661 1.972 - 5CAP H77 179 2.159 2.705 1.903 - 5CAP H78 180 2.159 2.614 2.051 - 5CAP H79 181 2.111 2.789 2.052 - 6CAP C90 182 2.523 2.435 2.704 - 6CAP C91 183 2.472 2.287 2.676 - 6CAP C92 184 2.324 2.294 2.666 - 6CAP C93 185 2.508 2.199 2.803 - 6CAP O10 186 2.502 2.243 2.546 - 6CAP C94 187 2.632 2.219 2.504 - 6CAP O11 188 2.729 2.201 2.574 - 6CAP H80 189 2.480 2.475 2.797 - 6CAP H81 190 2.486 2.503 2.626 - 6CAP H82 191 2.632 2.438 2.693 - 6CAP H83 192 2.292 2.357 2.584 - 6CAP H84 193 2.288 2.333 2.762 - 6CAP H85 194 2.277 2.195 2.653 - 6CAP H86 195 2.456 2.245 2.887 - 6CAP H87 196 2.468 2.097 2.796 - 6CAP H88 197 2.617 2.193 2.816 - 4.32555 4.32555 4.32555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 295200.0 - 197 - 1TET C1 1 1.974 2.454 1.854 - 1TET O1 2 2.049 2.380 1.782 - 1TET C2 3 1.825 2.432 1.859 - 1TET C3 4 1.764 2.349 1.764 - 1TET C4 5 1.626 2.334 1.763 - 1TET C5 6 1.550 2.404 1.858 - 1TET C6 7 1.403 2.382 1.848 - 1TET C7 8 1.329 2.349 1.962 - 1TET C8 9 1.193 2.310 1.948 - 1TET C9 10 1.133 2.320 1.822 - 1TET O2 11 0.997 2.293 1.829 - 1TET C10 12 0.924 2.296 1.704 - 1TET C11 13 1.206 2.362 1.707 - 1TET C12 14 1.335 2.395 1.721 - 1TET C13 15 1.394 2.312 2.092 - 1TET C14 16 1.334 2.365 2.209 - 1TET C15 17 1.390 2.341 2.333 - 1TET C16 18 1.506 2.260 2.351 - 1TET C17 19 1.559 2.203 2.237 - 1TET C18 20 1.502 2.224 2.107 - 1TET C19 21 1.669 2.099 2.258 - 1TET N1 22 1.749 2.090 2.138 - 1TET C20 23 1.604 1.968 2.295 - 1TET C21 24 1.607 2.487 1.953 - 1TET C22 25 1.747 2.503 1.949 - 1TET H1 26 1.821 2.293 1.691 - 1TET H2 27 1.584 2.264 1.691 - 1TET H3 28 1.137 2.268 2.032 - 1TET H4 29 0.819 2.281 1.725 - 1TET H5 30 0.969 2.222 1.636 - 1TET H6 31 0.938 2.394 1.657 - 1TET H7 32 1.155 2.363 1.611 - 1TET H8 33 1.383 2.432 1.630 - 1TET H9 34 1.247 2.431 2.206 - 1TET H10 35 1.354 2.382 2.427 - 1TET H11 36 1.546 2.253 2.452 - 1TET H12 37 1.535 2.169 2.018 - 1TET H13 38 1.730 2.136 2.341 - 1TET H14 39 1.727 2.153 2.060 - 1TET H15 40 1.539 1.921 2.221 - 1TET H16 41 1.551 1.977 2.391 - 1TET H17 42 1.685 1.896 2.315 - 1TET H18 43 1.547 2.543 2.023 - 1TET H19 44 1.791 2.559 2.031 - 2TET C23 45 1.870 2.023 2.126 - 2TET O3 46 1.924 1.980 2.231 - 2TET C24 47 1.933 2.007 1.991 - 2TET C25 48 1.864 2.051 1.875 - 2TET C26 49 1.920 2.037 1.752 - 2TET C27 50 2.043 1.969 1.738 - 2TET C28 51 2.096 1.943 1.603 - 2TET C29 52 2.233 1.969 1.565 - 2TET C30 53 2.272 1.941 1.427 - 2TET C31 54 2.178 1.900 1.335 - 2TET O4 55 2.207 1.880 1.203 - 2TET C32 56 2.309 1.955 1.138 - 2TET C33 57 2.046 1.884 1.375 - 2TET C34 58 2.005 1.897 1.503 - 2TET C35 59 2.340 2.016 1.655 - 2TET C36 60 2.456 1.934 1.663 - 2TET C37 61 2.564 1.968 1.746 - 2TET C38 62 2.556 2.083 1.818 - 2TET C39 63 2.446 2.167 1.821 - 2TET C40 64 2.334 2.132 1.741 - 2TET C41 65 2.445 2.285 1.917 - 2TET N2 66 2.318 2.297 1.995 - 2TET C42 67 2.484 2.419 1.861 - 2TET C43 68 2.121 1.923 1.849 - 2TET C44 69 2.062 1.944 1.982 - 2TET H20 70 1.762 2.084 1.893 - 2TET H21 71 1.873 2.082 1.665 - 2TET H22 72 2.375 1.941 1.394 - 2TET H23 73 2.410 1.947 1.181 - 2TET H24 74 2.291 2.063 1.148 - 2TET H25 75 2.318 1.912 1.039 - 2TET H26 76 1.967 1.856 1.306 - 2TET H27 77 1.901 1.886 1.533 - 2TET H28 78 2.474 1.842 1.608 - 2TET H29 79 2.659 1.915 1.742 - 2TET H30 80 2.641 2.098 1.884 - 2TET H31 81 2.241 2.188 1.743 - 2TET H32 82 2.524 2.263 1.988 - 2TET H33 83 2.233 2.322 1.945 - 2TET H34 84 2.506 2.493 1.937 - 2TET H35 85 2.408 2.469 1.800 - 2TET H36 86 2.571 2.406 1.794 - 2TET H37 87 2.214 1.869 1.840 - 2TET H38 88 2.111 1.903 2.070 - 3TET C45 89 2.315 2.293 2.133 - 3TET O5 90 2.420 2.282 2.200 - 3TET C46 91 2.188 2.324 2.205 - 3TET C47 92 2.064 2.319 2.145 - 3TET C48 93 1.947 2.358 2.215 - 3TET C49 94 1.953 2.413 2.345 - 3TET C50 95 1.835 2.458 2.413 - 3TET C51 96 1.803 2.422 2.548 - 3TET C52 97 1.684 2.467 2.607 - 3TET C53 98 1.595 2.543 2.529 - 3TET O6 99 1.480 2.578 2.595 - 3TET C54 100 1.431 2.711 2.561 - 3TET C55 101 1.620 2.571 2.396 - 3TET C56 102 1.733 2.521 2.337 - 3TET C57 103 1.887 2.340 2.635 - 3TET C58 104 1.925 2.382 2.761 - 3TET C59 105 2.008 2.295 2.842 - 3TET C60 106 2.043 2.170 2.798 - 3TET C61 107 1.998 2.129 2.670 - 3TET C62 108 1.927 2.216 2.593 - 3TET C63 109 2.026 1.987 2.632 - 3TET N3 110 2.122 1.976 2.524 - 3TET C64 111 1.900 1.922 2.588 - 3TET C65 112 2.086 2.427 2.399 - 3TET C66 113 2.197 2.382 2.333 - 3TET H39 114 2.055 2.290 2.041 - 3TET H40 115 1.853 2.334 2.166 - 3TET H41 116 1.660 2.462 2.713 - 3TET H42 117 1.499 2.797 2.565 - 3TET H43 118 1.347 2.737 2.625 - 3TET H44 119 1.383 2.705 2.463 - 3TET H45 120 1.538 2.603 2.332 - 3TET H46 121 1.743 2.533 2.230 - 3TET H47 122 1.898 2.480 2.798 - 3TET H48 123 2.037 2.330 2.940 - 3TET H49 124 2.107 2.105 2.858 - 3TET H50 125 1.895 2.193 2.492 - 3TET H51 126 2.063 1.931 2.719 - 3TET H52 127 2.078 1.979 2.431 - 3TET H53 128 1.833 1.921 2.675 - 3TET H54 129 1.921 1.822 2.549 - 3TET H55 130 1.851 1.971 2.504 - 3TET H56 131 2.106 2.456 2.502 - 3TET H57 132 2.295 2.390 2.380 - 4TET C67 133 2.255 1.946 2.533 - 4TET O7 134 2.294 1.924 2.646 - 4TET C68 135 2.336 1.918 2.406 - 4TET C69 136 2.298 1.953 2.276 - 4TET C70 137 2.375 1.907 2.168 - 4TET C71 138 2.499 1.843 2.185 - 4TET C72 139 2.571 1.793 2.067 - 4TET C73 140 2.715 1.812 2.053 - 4TET C74 141 2.778 1.757 1.948 - 4TET C75 142 2.719 1.666 1.856 - 4TET O8 143 2.795 1.610 1.760 - 4TET C76 144 2.760 1.491 1.691 - 4TET C77 145 2.578 1.648 1.872 - 4TET C78 146 2.508 1.717 1.970 - 4TET C79 147 2.796 1.890 2.148 - 4TET C80 148 2.912 1.843 2.210 - 4TET C81 149 2.985 1.936 2.291 - 4TET C82 150 2.947 2.064 2.309 - 4TET C83 151 2.838 2.111 2.242 - 4TET C84 152 2.760 2.019 2.169 - 4TET C85 153 2.813 2.252 2.246 - 4TET N4 154 2.695 2.287 2.321 - 4TET C86 155 2.815 2.309 2.106 - 4TET C87 156 2.542 1.813 2.314 - 4TET C88 157 2.463 1.855 2.425 - 4TET H58 158 2.209 2.012 2.252 - 4TET H59 159 2.335 1.932 2.070 - 4TET H60 160 2.883 1.777 1.933 - 4TET H61 161 2.680 1.506 1.617 - 4TET H62 162 2.732 1.415 1.766 - 4TET H63 163 2.855 1.469 1.641 - 4TET H64 164 2.522 1.584 1.806 - 4TET H65 165 2.403 1.695 1.982 - 4TET H66 166 2.956 1.743 2.208 - 4TET H67 167 3.075 1.896 2.337 - 4TET H68 168 3.003 2.134 2.370 - 4TET H69 169 2.674 2.057 2.115 - 4TET H70 170 2.901 2.301 2.289 - 4TET H71 171 2.606 2.251 2.288 - 4TET H72 172 2.818 2.418 2.120 - 4TET H73 173 2.725 2.288 2.047 - 4TET H74 174 2.903 2.267 2.058 - 4TET H75 175 2.632 1.752 2.321 - 4TET H76 176 2.500 1.836 2.524 - 5CAP C89 177 2.151 2.598 1.906 - 5CAP O9 178 2.015 2.559 1.930 - 5CAP H77 179 2.233 2.532 1.937 - 5CAP H78 180 2.173 2.690 1.961 - 5CAP H79 181 2.163 2.608 1.799 - 6CAP C90 182 2.619 2.452 2.719 - 6CAP C91 183 2.541 2.336 2.645 - 6CAP C92 184 2.390 2.360 2.670 - 6CAP C93 185 2.587 2.208 2.709 - 6CAP O10 186 2.569 2.327 2.501 - 6CAP C94 187 2.693 2.314 2.454 - 6CAP O11 188 2.800 2.332 2.512 - 6CAP H80 189 2.559 2.477 2.808 - 6CAP H81 190 2.625 2.533 2.648 - 6CAP H82 191 2.721 2.425 2.749 - 6CAP H83 192 2.367 2.467 2.660 - 6CAP H84 193 2.359 2.333 2.771 - 6CAP H85 194 2.324 2.301 2.606 - 6CAP H86 195 2.694 2.191 2.694 - 6CAP H87 196 2.566 2.208 2.817 - 6CAP H88 197 2.538 2.127 2.656 - 4.31621 4.31621 4.31621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296000.0 - 197 - 1TET C1 1 1.986 2.453 1.842 - 1TET O1 2 2.064 2.365 1.806 - 1TET C2 3 1.845 2.431 1.846 - 1TET C3 4 1.790 2.344 1.756 - 1TET C4 5 1.654 2.314 1.767 - 1TET C5 6 1.572 2.375 1.857 - 1TET C6 7 1.428 2.360 1.858 - 1TET C7 8 1.356 2.337 1.976 - 1TET C8 9 1.221 2.344 1.967 - 1TET C9 10 1.151 2.377 1.855 - 1TET O2 11 1.012 2.371 1.851 - 1TET C10 12 0.945 2.497 1.845 - 1TET C11 13 1.220 2.404 1.738 - 1TET C12 14 1.356 2.390 1.737 - 1TET C13 15 1.418 2.303 2.106 - 1TET C14 16 1.384 2.375 2.222 - 1TET C15 17 1.450 2.354 2.342 - 1TET C16 18 1.543 2.247 2.349 - 1TET C17 19 1.578 2.171 2.239 - 1TET C18 20 1.513 2.200 2.115 - 1TET C19 21 1.676 2.056 2.257 - 1TET N1 22 1.751 2.037 2.128 - 1TET C20 23 1.594 1.937 2.301 - 1TET C21 24 1.627 2.466 1.948 - 1TET C22 25 1.761 2.497 1.937 - 1TET H1 26 1.849 2.291 1.682 - 1TET H2 27 1.612 2.237 1.702 - 1TET H3 28 1.155 2.329 2.053 - 1TET H4 29 0.837 2.484 1.832 - 1TET H5 30 0.975 2.565 1.764 - 1TET H6 31 0.964 2.561 1.931 - 1TET H7 32 1.165 2.442 1.652 - 1TET H8 33 1.412 2.404 1.644 - 1TET H9 34 1.306 2.452 2.218 - 1TET H10 35 1.431 2.413 2.430 - 1TET H11 36 1.587 2.231 2.447 - 1TET H12 37 1.545 2.147 2.026 - 1TET H13 38 1.747 2.091 2.333 - 1TET H14 39 1.714 2.068 2.038 - 1TET H15 40 1.515 1.910 2.229 - 1TET H16 41 1.542 1.964 2.393 - 1TET H17 42 1.663 1.854 2.317 - 1TET H18 43 1.571 2.512 2.030 - 1TET H19 44 1.791 2.571 2.011 - 2TET C23 45 1.881 1.979 2.113 - 2TET O3 46 1.953 1.955 2.212 - 2TET C24 47 1.938 1.958 1.979 - 2TET C25 48 1.870 2.005 1.864 - 2TET C26 49 1.927 1.991 1.734 - 2TET C27 50 2.046 1.924 1.712 - 2TET C28 51 2.100 1.894 1.584 - 2TET C29 52 2.238 1.906 1.548 - 2TET C30 53 2.275 1.892 1.415 - 2TET C31 54 2.183 1.850 1.323 - 2TET O4 55 2.224 1.849 1.190 - 2TET C32 56 2.126 1.858 1.087 - 2TET C33 57 2.052 1.824 1.360 - 2TET C34 58 2.010 1.841 1.487 - 2TET C35 59 2.341 1.955 1.643 - 2TET C36 60 2.468 1.895 1.631 - 2TET C37 61 2.579 1.947 1.706 - 2TET C38 62 2.562 2.055 1.796 - 2TET C39 63 2.433 2.111 1.805 - 2TET C40 64 2.329 2.062 1.735 - 2TET C41 65 2.431 2.232 1.888 - 2TET N2 66 2.309 2.240 1.966 - 2TET C42 67 2.441 2.350 1.800 - 2TET C43 68 2.113 1.872 1.829 - 2TET C44 69 2.059 1.887 1.957 - 2TET H20 70 1.771 2.049 1.867 - 2TET H21 71 1.874 2.020 1.645 - 2TET H22 72 2.377 1.906 1.379 - 2TET H23 73 2.084 1.757 1.075 - 2TET H24 74 2.175 1.890 0.996 - 2TET H25 75 2.053 1.936 1.111 - 2TET H26 76 1.978 1.799 1.286 - 2TET H27 77 1.906 1.823 1.514 - 2TET H28 78 2.494 1.812 1.566 - 2TET H29 79 2.675 1.895 1.702 - 2TET H30 80 2.649 2.099 1.844 - 2TET H31 81 2.232 2.109 1.747 - 2TET H32 82 2.524 2.235 1.946 - 2TET H33 83 2.225 2.270 1.917 - 2TET H34 84 2.463 2.434 1.867 - 2TET H35 85 2.345 2.361 1.747 - 2TET H36 86 2.520 2.345 1.724 - 2TET H37 87 2.204 1.812 1.829 - 2TET H38 88 2.117 1.836 2.033 - 3TET C45 89 2.315 2.272 2.102 - 3TET O5 90 2.425 2.282 2.157 - 3TET C46 91 2.195 2.304 2.187 - 3TET C47 92 2.066 2.303 2.123 - 3TET C48 93 1.954 2.340 2.194 - 3TET C49 94 1.968 2.379 2.326 - 3TET C50 95 1.853 2.436 2.398 - 3TET C51 96 1.820 2.409 2.534 - 3TET C52 97 1.711 2.483 2.599 - 3TET C53 98 1.635 2.574 2.531 - 3TET O6 99 1.537 2.641 2.601 - 3TET C54 100 1.462 2.737 2.528 - 3TET C55 101 1.673 2.605 2.397 - 3TET C56 102 1.777 2.536 2.331 - 3TET C57 103 1.899 2.317 2.615 - 3TET C58 104 1.929 2.348 2.749 - 3TET C59 105 1.991 2.258 2.833 - 3TET C60 106 2.017 2.130 2.794 - 3TET C61 107 1.980 2.093 2.661 - 3TET C62 108 1.926 2.186 2.573 - 3TET C63 109 2.016 1.954 2.614 - 3TET N3 110 2.115 1.961 2.505 - 3TET C64 111 1.901 1.889 2.551 - 3TET C65 112 2.093 2.387 2.385 - 3TET C66 113 2.210 2.351 2.316 - 3TET H39 114 2.053 2.264 2.023 - 3TET H40 115 1.856 2.334 2.148 - 3TET H41 116 1.690 2.465 2.705 - 3TET H42 117 1.383 2.785 2.588 - 3TET H43 118 1.407 2.695 2.444 - 3TET H44 119 1.522 2.813 2.480 - 3TET H45 120 1.614 2.673 2.337 - 3TET H46 121 1.813 2.569 2.233 - 3TET H47 122 1.913 2.447 2.790 - 3TET H48 123 2.016 2.297 2.932 - 3TET H49 124 2.055 2.054 2.861 - 3TET H50 125 1.893 2.150 2.476 - 3TET H51 126 2.049 1.885 2.694 - 3TET H52 127 2.078 1.944 2.412 - 3TET H53 128 1.926 1.784 2.534 - 3TET H54 129 1.878 1.929 2.452 - 3TET H55 130 1.812 1.890 2.613 - 3TET H56 131 2.109 2.436 2.481 - 3TET H57 132 2.303 2.352 2.372 - 4TET C67 133 2.251 1.948 2.521 - 4TET O7 134 2.303 1.940 2.636 - 4TET C68 135 2.340 1.931 2.403 - 4TET C69 136 2.305 1.958 2.271 - 4TET C70 137 2.392 1.932 2.159 - 4TET C71 138 2.515 1.868 2.184 - 4TET C72 139 2.599 1.833 2.065 - 4TET C73 140 2.740 1.847 2.060 - 4TET C74 141 2.803 1.782 1.951 - 4TET C75 142 2.737 1.700 1.859 - 4TET O8 143 2.797 1.629 1.755 - 4TET C76 144 2.928 1.670 1.710 - 4TET C77 145 2.601 1.689 1.877 - 4TET C78 146 2.536 1.746 1.981 - 4TET C79 147 2.819 1.937 2.149 - 4TET C80 148 2.942 1.902 2.202 - 4TET C81 149 3.002 1.983 2.300 - 4TET C82 150 2.952 2.109 2.334 - 4TET C83 151 2.836 2.151 2.276 - 4TET C84 152 2.771 2.067 2.183 - 4TET C85 153 2.778 2.284 2.312 - 4TET N4 154 2.645 2.280 2.378 - 4TET C86 155 2.769 2.384 2.199 - 4TET C87 156 2.549 1.838 2.312 - 4TET C88 157 2.463 1.865 2.421 - 4TET H58 158 2.216 2.018 2.254 - 4TET H59 159 2.377 1.974 2.060 - 4TET H60 160 2.911 1.792 1.941 - 4TET H61 161 3.000 1.651 1.789 - 4TET H62 162 2.919 1.778 1.691 - 4TET H63 163 2.957 1.617 1.619 - 4TET H64 164 2.545 1.615 1.821 - 4TET H65 165 2.433 1.714 1.992 - 4TET H66 166 2.992 1.813 2.165 - 4TET H67 167 3.099 1.949 2.332 - 4TET H68 168 3.015 2.164 2.403 - 4TET H69 169 2.674 2.099 2.147 - 4TET H70 170 2.853 2.328 2.380 - 4TET H71 171 2.557 2.278 2.326 - 4TET H72 172 2.721 2.476 2.233 - 4TET H73 173 2.705 2.340 2.122 - 4TET H74 174 2.866 2.403 2.153 - 4TET H75 175 2.640 1.782 2.332 - 4TET H76 176 2.483 1.827 2.521 - 5CAP C89 177 2.152 2.627 1.846 - 5CAP O9 178 2.021 2.578 1.882 - 5CAP H77 179 2.174 2.593 1.744 - 5CAP H78 180 2.225 2.582 1.913 - 5CAP H79 181 2.160 2.736 1.837 - 6CAP C90 182 2.500 2.466 2.758 - 6CAP C91 183 2.465 2.334 2.693 - 6CAP C92 184 2.313 2.313 2.695 - 6CAP C93 185 2.539 2.226 2.770 - 6CAP O10 186 2.494 2.325 2.550 - 6CAP C94 187 2.623 2.331 2.504 - 6CAP O11 188 2.717 2.384 2.562 - 6CAP H80 189 2.460 2.483 2.858 - 6CAP H81 190 2.464 2.545 2.691 - 6CAP H82 191 2.610 2.472 2.765 - 6CAP H83 192 2.264 2.389 2.633 - 6CAP H84 193 2.270 2.324 2.796 - 6CAP H85 194 2.293 2.212 2.660 - 6CAP H86 195 2.646 2.242 2.761 - 6CAP H87 196 2.513 2.226 2.876 - 6CAP H88 197 2.513 2.127 2.733 - 4.31749 4.31749 4.31749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 0.0 - 197 - 1TET C1 1 1.939 2.310 1.689 - 1TET O1 2 2.037 2.319 1.766 - 1TET C2 3 1.802 2.337 1.751 - 1TET C3 4 1.677 2.292 1.690 - 1TET C4 5 1.553 2.311 1.751 - 1TET C5 6 1.549 2.388 1.861 - 1TET C6 7 1.414 2.426 1.921 - 1TET C7 8 1.369 2.386 2.049 - 1TET C8 9 1.235 2.416 2.081 - 1TET C9 10 1.154 2.499 2.001 - 1TET O2 11 1.028 2.525 2.046 - 1TET C10 12 0.947 2.624 1.980 - 1TET C11 13 1.201 2.535 1.875 - 1TET C12 14 1.330 2.506 1.833 - 1TET C13 15 1.446 2.312 2.142 - 1TET C14 16 1.444 2.354 2.275 - 1TET C15 17 1.495 2.277 2.376 - 1TET C16 18 1.560 2.156 2.351 - 1TET C17 19 1.577 2.115 2.217 - 1TET C18 20 1.520 2.197 2.111 - 1TET C19 21 1.655 1.982 2.188 - 1TET N1 22 1.744 1.996 2.073 - 1TET C20 23 1.547 1.877 2.150 - 1TET C21 24 1.664 2.431 1.923 - 1TET C22 25 1.787 2.406 1.874 - 1TET H1 26 1.686 2.241 1.595 - 1TET H2 27 1.459 2.290 1.700 - 1TET H3 28 1.182 2.373 2.165 - 1TET H4 29 1.007 2.716 1.976 - 1TET H5 30 0.858 2.642 2.041 - 1TET H6 31 0.912 2.590 1.882 - 1TET H7 32 1.126 2.589 1.818 - 1TET H8 33 1.359 2.536 1.733 - 1TET H9 34 1.399 2.450 2.300 - 1TET H10 35 1.486 2.309 2.479 - 1TET H11 36 1.607 2.100 2.430 - 1TET H12 37 1.521 2.165 2.007 - 1TET H13 38 1.707 1.954 2.279 - 1TET H14 39 1.701 2.011 1.982 - 1TET H15 40 1.466 1.879 2.223 - 1TET H16 41 1.593 1.777 2.148 - 1TET H17 42 1.507 1.899 2.050 - 1TET H18 43 1.663 2.469 2.025 - 1TET H19 44 1.874 2.447 1.923 - 2TET C23 45 1.883 1.975 2.082 - 2TET O3 46 1.941 1.959 2.184 - 2TET C24 47 1.957 1.965 1.956 - 2TET C25 48 1.898 1.999 1.834 - 2TET C26 49 1.965 1.982 1.712 - 2TET C27 50 2.093 1.926 1.708 - 2TET C28 51 2.158 1.902 1.577 - 2TET C29 52 2.295 1.932 1.544 - 2TET C30 53 2.344 1.901 1.415 - 2TET C31 54 2.273 1.841 1.315 - 2TET O4 55 2.336 1.809 1.196 - 2TET C32 56 2.259 1.747 1.086 - 2TET C33 57 2.141 1.803 1.350 - 2TET C34 58 2.086 1.830 1.476 - 2TET C35 59 2.386 2.013 1.631 - 2TET C36 60 2.515 1.962 1.642 - 2TET C37 61 2.609 2.021 1.728 - 2TET C38 62 2.571 2.134 1.794 - 2TET C39 63 2.446 2.190 1.783 - 2TET C40 64 2.346 2.129 1.700 - 2TET C41 65 2.406 2.311 1.867 - 2TET N2 66 2.289 2.288 1.952 - 2TET C42 67 2.376 2.431 1.779 - 2TET C43 68 2.159 1.896 1.826 - 2TET C44 69 2.090 1.913 1.948 - 2TET H20 70 1.797 2.040 1.831 - 2TET H21 71 1.916 1.995 1.616 - 2TET H22 72 2.445 1.926 1.386 - 2TET H23 73 2.226 1.650 1.124 - 2TET H24 74 2.315 1.732 0.993 - 2TET H25 75 2.176 1.816 1.064 - 2TET H26 76 2.075 1.747 1.283 - 2TET H27 77 1.985 1.802 1.501 - 2TET H28 78 2.544 1.871 1.592 - 2TET H29 79 2.708 1.976 1.730 - 2TET H30 80 2.654 2.172 1.854 - 2TET H31 81 2.247 2.171 1.689 - 2TET H32 82 2.489 2.340 1.930 - 2TET H33 83 2.197 2.284 1.909 - 2TET H34 84 2.458 2.458 1.712 - 2TET H35 85 2.354 2.517 1.844 - 2TET H36 86 2.291 2.413 1.713 - 2TET H37 87 2.262 1.862 1.828 - 2TET H38 88 2.140 1.904 2.044 - 3TET C45 89 2.293 2.289 2.087 - 3TET O5 90 2.406 2.282 2.140 - 3TET C46 91 2.174 2.320 2.164 - 3TET C47 92 2.043 2.295 2.112 - 3TET C48 93 1.931 2.341 2.191 - 3TET C49 94 1.948 2.407 2.311 - 3TET C50 95 1.838 2.472 2.388 - 3TET C51 96 1.808 2.445 2.526 - 3TET C52 97 1.694 2.505 2.585 - 3TET C53 98 1.609 2.596 2.520 - 3TET O6 99 1.516 2.649 2.594 - 3TET C54 100 1.432 2.751 2.527 - 3TET C55 101 1.638 2.616 2.379 - 3TET C56 102 1.750 2.553 2.318 - 3TET C57 103 1.882 2.362 2.612 - 3TET C58 104 1.921 2.413 2.737 - 3TET C59 105 1.979 2.324 2.832 - 3TET C60 106 2.013 2.196 2.795 - 3TET C61 107 1.976 2.141 2.663 - 3TET C62 108 1.907 2.228 2.576 - 3TET C63 109 2.012 1.993 2.625 - 3TET N3 110 2.126 1.991 2.534 - 3TET C64 111 1.891 1.926 2.560 - 3TET C65 112 2.082 2.430 2.358 - 3TET C66 113 2.191 2.383 2.285 - 3TET H39 114 2.031 2.242 2.019 - 3TET H40 115 1.832 2.318 2.154 - 3TET H41 116 1.666 2.485 2.688 - 3TET H42 117 1.491 2.830 2.479 - 3TET H43 118 1.360 2.793 2.598 - 3TET H44 119 1.373 2.703 2.449 - 3TET H45 120 1.580 2.689 2.323 - 3TET H46 121 1.770 2.570 2.213 - 3TET H47 122 1.896 2.515 2.763 - 3TET H48 123 1.999 2.356 2.934 - 3TET H49 124 2.050 2.133 2.875 - 3TET H50 125 1.875 2.192 2.479 - 3TET H51 126 2.029 1.937 2.717 - 3TET H52 127 2.110 2.040 2.446 - 3TET H53 128 1.800 1.932 2.621 - 3TET H54 129 1.906 1.819 2.538 - 3TET H55 130 1.859 1.968 2.464 - 3TET H56 131 2.101 2.497 2.441 - 3TET H57 132 2.289 2.396 2.329 - 4TET C67 133 2.244 1.923 2.546 - 4TET O7 134 2.258 1.848 2.643 - 4TET C68 135 2.338 1.916 2.432 - 4TET C69 136 2.305 1.962 2.298 - 4TET C70 137 2.393 1.945 2.193 - 4TET C71 138 2.522 1.893 2.213 - 4TET C72 139 2.610 1.867 2.097 - 4TET C73 140 2.749 1.900 2.097 - 4TET C74 141 2.834 1.852 1.996 - 4TET C75 142 2.785 1.769 1.892 - 4TET O8 143 2.880 1.720 1.803 - 4TET C76 144 2.832 1.649 1.687 - 4TET C77 145 2.646 1.745 1.891 - 4TET C78 146 2.561 1.783 1.996 - 4TET C79 147 2.802 1.999 2.197 - 4TET C80 148 2.923 1.982 2.256 - 4TET C81 149 2.978 2.073 2.344 - 4TET C82 150 2.907 2.188 2.372 - 4TET C83 151 2.781 2.205 2.323 - 4TET C84 152 2.729 2.110 2.232 - 4TET C85 153 2.708 2.331 2.352 - 4TET N4 154 2.573 2.298 2.389 - 4TET C86 155 2.709 2.428 2.236 - 4TET C87 156 2.558 1.841 2.341 - 4TET C88 157 2.466 1.857 2.455 - 4TET H58 158 2.209 2.006 2.277 - 4TET H59 159 2.354 1.979 2.097 - 4TET H60 160 2.940 1.876 1.993 - 4TET H61 161 2.780 1.559 1.716 - 4TET H62 162 2.907 1.622 1.612 - 4TET H63 163 2.757 1.708 1.633 - 4TET H64 164 2.616 1.673 1.815 - 4TET H65 165 2.458 1.749 1.990 - 4TET H66 166 2.974 1.887 2.237 - 4TET H67 167 3.074 2.053 2.392 - 4TET H68 168 2.953 2.260 2.439 - 4TET H69 169 2.629 2.124 2.194 - 4TET H70 170 2.753 2.389 2.433 - 4TET H71 171 2.503 2.286 2.316 - 4TET H72 172 2.810 2.464 2.215 - 4TET H73 173 2.650 2.516 2.263 - 4TET H74 174 2.662 2.385 2.148 - 4TET H75 175 2.650 1.792 2.371 - 4TET H76 176 2.487 1.829 2.557 - 5CAP C89 177 2.074 2.292 1.494 - 5CAP O9 178 1.946 2.271 1.557 - 5CAP H77 179 2.133 2.201 1.486 - 5CAP H78 180 2.134 2.366 1.547 - 5CAP H79 181 2.058 2.337 1.396 - 6CAP C90 182 2.696 2.260 2.840 - 6CAP C91 183 2.572 2.233 2.753 - 6CAP C92 184 2.456 2.313 2.813 - 6CAP C93 185 2.533 2.081 2.752 - 6CAP O10 186 2.610 2.277 2.623 - 6CAP C94 187 2.528 2.281 2.519 - 6CAP O11 188 2.408 2.261 2.525 - 6CAP H80 189 2.662 2.233 2.940 - 6CAP H81 190 2.725 2.366 2.833 - 6CAP H82 191 2.782 2.201 2.808 - 6CAP H83 192 2.442 2.280 2.917 - 6CAP H84 193 2.369 2.288 2.753 - 6CAP H85 194 2.478 2.420 2.823 - 6CAP H86 195 2.545 2.042 2.854 - 6CAP H87 196 2.438 2.055 2.706 - 6CAP H88 197 2.608 2.023 2.698 - 4.29578 4.29578 4.29578 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2000.0 - 197 - 1TET C1 1 1.676 2.106 1.546 - 1TET O1 2 1.746 2.210 1.526 - 1TET C2 3 1.571 2.109 1.652 - 1TET C3 4 1.493 1.994 1.696 - 1TET C4 5 1.391 2.006 1.788 - 1TET C5 6 1.357 2.133 1.840 - 1TET C6 7 1.245 2.153 1.936 - 1TET C7 8 1.259 2.217 2.066 - 1TET C8 9 1.146 2.227 2.146 - 1TET C9 10 1.022 2.181 2.107 - 1TET O2 11 0.917 2.201 2.200 - 1TET C10 12 0.784 2.166 2.162 - 1TET C11 13 1.007 2.129 1.976 - 1TET C12 14 1.119 2.111 1.894 - 1TET C13 15 1.386 2.261 2.129 - 1TET C14 16 1.391 2.385 2.190 - 1TET C15 17 1.503 2.427 2.264 - 1TET C16 18 1.618 2.347 2.263 - 1TET C17 19 1.618 2.224 2.199 - 1TET C18 20 1.502 2.182 2.129 - 1TET C19 21 1.744 2.135 2.208 - 1TET N1 22 1.809 2.138 2.083 - 1TET C20 23 1.710 1.996 2.252 - 1TET C21 24 1.432 2.239 1.799 - 1TET C22 25 1.536 2.231 1.708 - 1TET H1 26 1.503 1.893 1.656 - 1TET H2 27 1.330 1.923 1.820 - 1TET H3 28 1.159 2.279 2.241 - 1TET H4 29 0.716 2.185 2.245 - 1TET H5 30 0.785 2.062 2.129 - 1TET H6 31 0.754 2.228 2.076 - 1TET H7 32 0.915 2.082 1.943 - 1TET H8 33 1.110 2.059 1.799 - 1TET H9 34 1.308 2.455 2.191 - 1TET H10 35 1.512 2.519 2.322 - 1TET H11 36 1.709 2.379 2.311 - 1TET H12 37 1.498 2.084 2.084 - 1TET H13 38 1.811 2.180 2.281 - 1TET H14 39 1.751 2.161 2.002 - 1TET H15 40 1.635 2.002 2.330 - 1TET H16 41 1.805 1.956 2.291 - 1TET H17 42 1.679 1.929 2.171 - 1TET H18 43 1.406 2.337 1.839 - 1TET H19 44 1.577 2.327 1.679 - 2TET C23 45 1.937 2.095 2.053 - 2TET O3 46 2.004 2.043 2.143 - 2TET C24 47 2.003 2.110 1.925 - 2TET C25 48 1.967 2.217 1.841 - 2TET C26 49 2.027 2.226 1.715 - 2TET C27 50 2.134 2.146 1.680 - 2TET C28 51 2.199 2.162 1.543 - 2TET C29 52 2.339 2.139 1.523 - 2TET C30 53 2.390 2.154 1.392 - 2TET C31 54 2.313 2.189 1.278 - 2TET O4 55 2.355 2.193 1.148 - 2TET C32 56 2.499 2.211 1.125 - 2TET C33 57 2.184 2.208 1.306 - 2TET C34 58 2.126 2.198 1.433 - 2TET C35 59 2.448 2.127 1.632 - 2TET C36 60 2.538 2.020 1.621 - 2TET C37 61 2.634 1.989 1.716 - 2TET C38 62 2.640 2.062 1.830 - 2TET C39 63 2.554 2.173 1.848 - 2TET C40 64 2.468 2.206 1.742 - 2TET C41 65 2.575 2.261 1.969 - 2TET N2 66 2.450 2.290 2.023 - 2TET C42 67 2.643 2.395 1.930 - 2TET C43 68 2.174 2.041 1.770 - 2TET C44 69 2.111 2.025 1.894 - 2TET H20 70 1.895 2.293 1.868 - 2TET H21 71 1.991 2.308 1.654 - 2TET H22 72 2.498 2.148 1.376 - 2TET H23 73 2.564 2.133 1.168 - 2TET H24 74 2.534 2.306 1.165 - 2TET H25 75 2.521 2.209 1.018 - 2TET H26 76 2.122 2.239 1.223 - 2TET H27 77 2.020 2.218 1.447 - 2TET H28 78 2.512 1.956 1.538 - 2TET H29 79 2.710 1.914 1.695 - 2TET H30 80 2.691 2.042 1.925 - 2TET H31 81 2.404 2.293 1.762 - 2TET H32 82 2.641 2.218 2.044 - 2TET H33 83 2.376 2.296 1.953 - 2TET H34 84 2.739 2.376 1.881 - 2TET H35 85 2.664 2.451 2.022 - 2TET H36 86 2.584 2.452 1.857 - 2TET H37 87 2.256 1.974 1.743 - 2TET H38 88 2.142 1.952 1.968 - 3TET C45 89 2.424 2.328 2.154 - 3TET O5 90 2.523 2.332 2.227 - 3TET C46 91 2.290 2.378 2.196 - 3TET C47 92 2.170 2.364 2.119 - 3TET C48 93 2.050 2.421 2.164 - 3TET C49 94 2.041 2.511 2.271 - 3TET C50 95 1.913 2.587 2.299 - 3TET C51 96 1.858 2.602 2.426 - 3TET C52 97 1.741 2.680 2.450 - 3TET C53 98 1.677 2.738 2.340 - 3TET O6 99 1.562 2.799 2.371 - 3TET C54 100 1.473 2.824 2.263 - 3TET C55 101 1.743 2.721 2.211 - 3TET C56 102 1.852 2.646 2.192 - 3TET C57 103 1.909 2.536 2.547 - 3TET C58 104 1.958 2.611 2.657 - 3TET C59 105 2.016 2.551 2.763 - 3TET C60 106 2.039 2.413 2.762 - 3TET C61 107 2.002 2.335 2.654 - 3TET C62 108 1.942 2.398 2.547 - 3TET C63 109 2.024 2.187 2.658 - 3TET N3 110 2.119 2.145 2.555 - 3TET C64 111 1.892 2.106 2.642 - 3TET C65 112 2.156 2.515 2.355 - 3TET C66 113 2.277 2.447 2.318 - 3TET H39 114 2.178 2.304 2.029 - 3TET H40 115 1.961 2.400 2.104 - 3TET H41 116 1.695 2.686 2.548 - 3TET H42 117 1.501 2.911 2.203 - 3TET H43 118 1.378 2.850 2.310 - 3TET H44 119 1.470 2.735 2.198 - 3TET H45 120 1.697 2.776 2.130 - 3TET H46 121 1.887 2.633 2.090 - 3TET H47 122 1.938 2.717 2.650 - 3TET H48 123 2.045 2.599 2.856 - 3TET H49 124 2.085 2.360 2.845 - 3TET H50 125 1.904 2.338 2.465 - 3TET H51 126 2.067 2.151 2.752 - 3TET H52 127 2.148 2.210 2.481 - 3TET H53 128 1.822 2.132 2.722 - 3TET H54 129 1.917 2.000 2.657 - 3TET H55 130 1.848 2.121 2.544 - 3TET H56 131 2.155 2.561 2.454 - 3TET H57 132 2.362 2.460 2.384 - 4TET C67 133 2.180 2.018 2.556 - 4TET O7 134 2.167 1.941 2.649 - 4TET C68 135 2.266 1.977 2.442 - 4TET C69 136 2.256 2.036 2.314 - 4TET C70 137 2.338 1.988 2.212 - 4TET C71 138 2.425 1.888 2.234 - 4TET C72 139 2.502 1.828 2.123 - 4TET C73 140 2.643 1.797 2.127 - 4TET C74 141 2.697 1.723 2.018 - 4TET C75 142 2.617 1.680 1.908 - 4TET O8 143 2.679 1.611 1.806 - 4TET C76 144 2.614 1.570 1.682 - 4TET C77 145 2.481 1.719 1.899 - 4TET C78 146 2.429 1.778 2.014 - 4TET C79 147 2.736 1.845 2.232 - 4TET C80 148 2.842 1.762 2.277 - 4TET C81 149 2.937 1.813 2.364 - 4TET C82 150 2.919 1.944 2.413 - 4TET C83 151 2.822 2.030 2.360 - 4TET C84 152 2.737 1.979 2.268 - 4TET C85 153 2.811 2.169 2.414 - 4TET N4 154 2.673 2.209 2.449 - 4TET C86 155 2.856 2.266 2.311 - 4TET C87 156 2.447 1.829 2.358 - 4TET C88 157 2.358 1.872 2.463 - 4TET H58 158 2.182 2.111 2.288 - 4TET H59 159 2.321 2.022 2.110 - 4TET H60 160 2.801 1.695 2.016 - 4TET H61 161 2.687 1.529 1.611 - 4TET H62 162 2.556 1.654 1.642 - 4TET H63 163 2.543 1.490 1.704 - 4TET H64 164 2.420 1.695 1.813 - 4TET H65 165 2.322 1.795 2.007 - 4TET H66 166 2.853 1.657 2.252 - 4TET H67 167 3.015 1.751 2.407 - 4TET H68 168 2.986 1.981 2.490 - 4TET H69 169 2.654 2.043 2.239 - 4TET H70 170 2.864 2.173 2.509 - 4TET H71 171 2.609 2.241 2.377 - 4TET H72 172 2.834 2.370 2.334 - 4TET H73 173 2.796 2.252 2.221 - 4TET H74 174 2.963 2.255 2.290 - 4TET H75 175 2.518 1.749 2.378 - 4TET H76 176 2.359 1.828 2.562 - 5CAP C89 177 1.791 1.998 1.381 - 5CAP O9 178 1.683 1.992 1.476 - 5CAP H77 179 1.760 2.057 1.294 - 5CAP H78 180 1.820 1.900 1.341 - 5CAP H79 181 1.880 2.046 1.421 - 6CAP C90 182 2.705 2.000 2.869 - 6CAP C91 183 2.617 2.100 2.792 - 6CAP C92 184 2.618 2.230 2.871 - 6CAP C93 185 2.472 2.048 2.797 - 6CAP O10 186 2.666 2.104 2.654 - 6CAP C94 187 2.605 2.178 2.561 - 6CAP O11 188 2.500 2.244 2.572 - 6CAP H80 189 2.699 1.895 2.838 - 6CAP H81 190 2.681 2.006 2.976 - 6CAP H82 191 2.812 2.023 2.863 - 6CAP H83 192 2.559 2.302 2.813 - 6CAP H84 193 2.720 2.270 2.873 - 6CAP H85 194 2.577 2.223 2.971 - 6CAP H86 195 2.443 2.007 2.894 - 6CAP H87 196 2.401 2.125 2.763 - 6CAP H88 197 2.466 1.961 2.731 - 4.33852 4.33852 4.33852 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4000.0 - 197 - 1TET C1 1 1.761 2.372 1.562 - 1TET O1 2 1.852 2.428 1.620 - 1TET C2 3 1.640 2.334 1.642 - 1TET C3 4 1.549 2.235 1.603 - 1TET C4 5 1.434 2.198 1.674 - 1TET C5 6 1.397 2.277 1.787 - 1TET C6 7 1.269 2.244 1.851 - 1TET C7 8 1.254 2.249 1.988 - 1TET C8 9 1.129 2.210 2.043 - 1TET C9 10 1.017 2.178 1.960 - 1TET O2 11 0.901 2.133 2.020 - 1TET C10 12 0.779 2.173 1.973 - 1TET C11 13 1.037 2.181 1.821 - 1TET C12 14 1.158 2.214 1.768 - 1TET C13 15 1.356 2.278 2.094 - 1TET C14 16 1.341 2.389 2.177 - 1TET C15 17 1.439 2.416 2.273 - 1TET C16 18 1.554 2.326 2.283 - 1TET C17 19 1.569 2.224 2.195 - 1TET C18 20 1.469 2.202 2.097 - 1TET C19 21 1.690 2.137 2.202 - 1TET N1 22 1.787 2.164 2.100 - 1TET C20 23 1.654 1.989 2.211 - 1TET C21 24 1.484 2.375 1.831 - 1TET C22 25 1.607 2.401 1.758 - 1TET H1 26 1.577 2.173 1.518 - 1TET H2 27 1.382 2.108 1.643 - 1TET H3 28 1.106 2.219 2.148 - 1TET H4 29 0.759 2.279 1.989 - 1TET H5 30 0.704 2.113 2.024 - 1TET H6 31 0.770 2.157 1.865 - 1TET H7 32 0.968 2.145 1.746 - 1TET H8 33 1.168 2.212 1.660 - 1TET H9 34 1.251 2.451 2.180 - 1TET H10 35 1.429 2.495 2.348 - 1TET H11 36 1.631 2.339 2.359 - 1TET H12 37 1.483 2.134 2.015 - 1TET H13 38 1.741 2.153 2.298 - 1TET H14 39 1.750 2.195 2.011 - 1TET H15 40 1.742 1.931 2.239 - 1TET H16 41 1.612 1.951 2.118 - 1TET H17 42 1.589 1.970 2.296 - 1TET H18 43 1.462 2.436 1.918 - 1TET H19 44 1.669 2.482 1.797 - 2TET C23 45 1.916 2.108 2.106 - 2TET O3 46 1.962 2.049 2.202 - 2TET C24 47 1.991 2.098 1.977 - 2TET C25 48 1.954 2.171 1.866 - 2TET C26 49 2.024 2.153 1.744 - 2TET C27 50 2.129 2.056 1.729 - 2TET C28 51 2.197 2.041 1.598 - 2TET C29 52 2.338 2.040 1.581 - 2TET C30 53 2.391 2.020 1.453 - 2TET C31 54 2.313 2.002 1.341 - 2TET O4 55 2.380 1.999 1.223 - 2TET C32 56 2.304 1.992 1.100 - 2TET C33 57 2.177 1.990 1.363 - 2TET C34 58 2.114 2.007 1.490 - 2TET C35 59 2.435 2.072 1.690 - 2TET C36 60 2.541 1.973 1.705 - 2TET C37 61 2.638 1.997 1.803 - 2TET C38 62 2.634 2.110 1.888 - 2TET C39 63 2.531 2.203 1.870 - 2TET C40 64 2.431 2.184 1.773 - 2TET C41 65 2.510 2.303 1.980 - 2TET N2 66 2.380 2.290 2.039 - 2TET C42 67 2.542 2.444 1.932 - 2TET C43 68 2.164 1.982 1.841 - 2TET C44 69 2.107 2.012 1.970 - 2TET H20 70 1.863 2.233 1.870 - 2TET H21 71 1.988 2.213 1.661 - 2TET H22 72 2.498 2.022 1.441 - 2TET H23 73 2.365 1.970 1.012 - 2TET H24 74 2.260 2.091 1.082 - 2TET H25 75 2.224 1.917 1.101 - 2TET H26 76 2.104 1.980 1.282 - 2TET H27 77 2.006 2.013 1.501 - 2TET H28 78 2.546 1.888 1.637 - 2TET H29 79 2.716 1.923 1.817 - 2TET H30 80 2.701 2.115 1.973 - 2TET H31 81 2.347 2.254 1.779 - 2TET H32 82 2.581 2.275 2.058 - 2TET H33 83 2.298 2.300 1.979 - 2TET H34 84 2.493 2.458 1.836 - 2TET H35 85 2.650 2.452 1.914 - 2TET H36 86 2.507 2.510 2.011 - 2TET H37 87 2.240 1.905 1.826 - 2TET H38 88 2.137 1.951 2.054 - 3TET C45 89 2.363 2.328 2.171 - 3TET O5 90 2.460 2.329 2.246 - 3TET C46 91 2.234 2.372 2.224 - 3TET C47 92 2.122 2.368 2.146 - 3TET C48 93 1.996 2.406 2.206 - 3TET C49 94 1.979 2.456 2.333 - 3TET C50 95 1.848 2.524 2.382 - 3TET C51 96 1.791 2.513 2.508 - 3TET C52 97 1.676 2.596 2.536 - 3TET C53 98 1.624 2.683 2.440 - 3TET O6 99 1.519 2.753 2.482 - 3TET C54 100 1.489 2.875 2.417 - 3TET C55 101 1.683 2.680 2.316 - 3TET C56 102 1.793 2.602 2.284 - 3TET C57 103 1.853 2.425 2.602 - 3TET C58 104 1.865 2.462 2.734 - 3TET C59 105 1.912 2.372 2.832 - 3TET C60 106 1.946 2.238 2.794 - 3TET C61 107 1.935 2.195 2.669 - 3TET C62 108 1.888 2.291 2.574 - 3TET C63 109 1.981 2.054 2.629 - 3TET N3 110 2.088 2.053 2.531 - 3TET C64 111 1.867 1.973 2.573 - 3TET C65 112 2.096 2.448 2.418 - 3TET C66 113 2.221 2.411 2.360 - 3TET H39 114 2.122 2.353 2.039 - 3TET H40 115 1.910 2.409 2.139 - 3TET H41 116 1.627 2.603 2.632 - 3TET H42 117 1.444 2.865 2.317 - 3TET H43 118 1.575 2.941 2.402 - 3TET H44 119 1.425 2.935 2.481 - 3TET H45 120 1.647 2.746 2.237 - 3TET H46 121 1.843 2.610 2.187 - 3TET H47 122 1.838 2.561 2.772 - 3TET H48 123 1.917 2.399 2.937 - 3TET H49 124 1.981 2.168 2.868 - 3TET H50 125 1.878 2.260 2.470 - 3TET H51 126 2.023 2.016 2.723 - 3TET H52 127 2.059 2.045 2.433 - 3TET H53 128 1.780 1.976 2.640 - 3TET H54 129 1.892 1.869 2.552 - 3TET H55 130 1.833 2.021 2.481 - 3TET H56 131 2.085 2.485 2.520 - 3TET H57 132 2.307 2.415 2.426 - 4TET C67 133 2.215 2.000 2.552 - 4TET O7 134 2.249 1.975 2.669 - 4TET C68 135 2.305 1.960 2.443 - 4TET C69 136 2.284 2.017 2.311 - 4TET C70 137 2.374 1.981 2.209 - 4TET C71 138 2.481 1.896 2.228 - 4TET C72 139 2.554 1.839 2.115 - 4TET C73 140 2.700 1.820 2.107 - 4TET C74 141 2.748 1.739 2.006 - 4TET C75 142 2.663 1.679 1.919 - 4TET O8 143 2.720 1.595 1.822 - 4TET C76 144 2.636 1.491 1.760 - 4TET C77 145 2.528 1.706 1.920 - 4TET C78 146 2.470 1.785 2.016 - 4TET C79 147 2.795 1.881 2.206 - 4TET C80 148 2.910 1.816 2.254 - 4TET C81 149 2.995 1.877 2.342 - 4TET C82 150 2.971 2.009 2.381 - 4TET C83 151 2.858 2.081 2.330 - 4TET C84 152 2.770 2.016 2.247 - 4TET C85 153 2.847 2.226 2.361 - 4TET N4 154 2.709 2.249 2.400 - 4TET C86 155 2.865 2.307 2.237 - 4TET C87 156 2.505 1.849 2.359 - 4TET C88 157 2.425 1.886 2.467 - 4TET H58 158 2.200 2.084 2.295 - 4TET H59 159 2.354 2.015 2.108 - 4TET H60 160 2.856 1.722 2.005 - 4TET H61 161 2.688 1.414 1.702 - 4TET H62 162 2.560 1.541 1.701 - 4TET H63 163 2.580 1.437 1.838 - 4TET H64 164 2.457 1.655 1.855 - 4TET H65 165 2.362 1.793 2.027 - 4TET H66 166 2.932 1.717 2.219 - 4TET H67 167 3.086 1.830 2.377 - 4TET H68 168 3.051 2.060 2.434 - 4TET H69 169 2.679 2.062 2.211 - 4TET H70 170 2.924 2.255 2.434 - 4TET H71 171 2.635 2.253 2.330 - 4TET H72 172 2.952 2.272 2.182 - 4TET H73 173 2.873 2.414 2.262 - 4TET H74 174 2.782 2.300 2.165 - 4TET H75 175 2.584 1.776 2.373 - 4TET H76 176 2.458 1.852 2.566 - 5CAP C89 177 1.887 2.344 1.364 - 5CAP O9 178 1.767 2.317 1.438 - 5CAP H77 179 1.902 2.450 1.345 - 5CAP H78 180 1.879 2.297 1.266 - 5CAP H79 181 1.976 2.303 1.413 - 6CAP C90 182 2.874 2.141 2.810 - 6CAP C91 183 2.737 2.176 2.740 - 6CAP C92 184 2.644 2.251 2.845 - 6CAP C93 185 2.669 2.041 2.704 - 6CAP O10 186 2.761 2.260 2.629 - 6CAP C94 187 2.670 2.260 2.529 - 6CAP O11 188 2.550 2.280 2.545 - 6CAP H80 189 2.911 2.048 2.767 - 6CAP H81 190 2.869 2.117 2.916 - 6CAP H82 191 2.948 2.220 2.793 - 6CAP H83 192 2.639 2.205 2.943 - 6CAP H84 193 2.544 2.261 2.802 - 6CAP H85 194 2.679 2.353 2.856 - 6CAP H86 195 2.568 2.058 2.667 - 6CAP H87 196 2.726 1.978 2.634 - 6CAP H88 197 2.665 1.989 2.801 - 4.32458 4.32458 4.32458 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6000.0 - 197 - 1TET C1 1 1.668 2.143 1.543 - 1TET O1 2 1.748 2.237 1.533 - 1TET C2 3 1.545 2.163 1.616 - 1TET C3 4 1.440 2.071 1.600 - 1TET C4 5 1.324 2.075 1.680 - 1TET C5 6 1.312 2.180 1.775 - 1TET C6 7 1.194 2.180 1.864 - 1TET C7 8 1.202 2.235 1.995 - 1TET C8 9 1.085 2.236 2.068 - 1TET C9 10 0.961 2.195 2.014 - 1TET O2 11 0.856 2.208 2.093 - 1TET C10 12 0.723 2.227 2.034 - 1TET C11 13 0.955 2.155 1.882 - 1TET C12 14 1.070 2.144 1.808 - 1TET C13 15 1.331 2.288 2.058 - 1TET C14 16 1.354 2.426 2.077 - 1TET C15 17 1.471 2.465 2.144 - 1TET C16 18 1.574 2.373 2.182 - 1TET C17 19 1.552 2.241 2.148 - 1TET C18 20 1.433 2.198 2.084 - 1TET C19 21 1.660 2.142 2.176 - 1TET N1 22 1.731 2.119 2.055 - 1TET C20 23 1.615 2.011 2.237 - 1TET C21 24 1.403 2.285 1.773 - 1TET C22 25 1.524 2.272 1.702 - 1TET H1 26 1.437 1.985 1.534 - 1TET H2 27 1.246 2.004 1.656 - 1TET H3 28 1.081 2.283 2.166 - 1TET H4 29 0.701 2.153 1.957 - 1TET H5 30 0.725 2.324 1.984 - 1TET H6 31 0.649 2.225 2.114 - 1TET H7 32 0.861 2.124 1.836 - 1TET H8 33 1.065 2.120 1.703 - 1TET H9 34 1.284 2.506 2.053 - 1TET H10 35 1.485 2.571 2.163 - 1TET H11 36 1.666 2.404 2.229 - 1TET H12 37 1.426 2.093 2.059 - 1TET H13 38 1.726 2.195 2.245 - 1TET H14 39 1.690 2.144 1.964 - 1TET H15 40 1.527 1.967 2.189 - 1TET H16 41 1.584 2.020 2.341 - 1TET H17 42 1.695 1.939 2.218 - 1TET H18 43 1.387 2.371 1.838 - 1TET H19 44 1.605 2.342 1.719 - 2TET C23 45 1.864 2.087 2.056 - 2TET O3 46 1.921 2.060 2.162 - 2TET C24 47 1.953 2.108 1.936 - 2TET C25 48 1.924 2.211 1.846 - 2TET C26 49 1.995 2.222 1.726 - 2TET C27 50 2.095 2.133 1.686 - 2TET C28 51 2.167 2.145 1.557 - 2TET C29 52 2.306 2.117 1.537 - 2TET C30 53 2.364 2.141 1.409 - 2TET C31 54 2.288 2.191 1.302 - 2TET O4 55 2.334 2.212 1.172 - 2TET C32 56 2.461 2.274 1.155 - 2TET C33 57 2.153 2.214 1.326 - 2TET C34 58 2.094 2.192 1.447 - 2TET C35 59 2.405 2.081 1.643 - 2TET C36 60 2.483 1.966 1.626 - 2TET C37 61 2.578 1.931 1.731 - 2TET C38 62 2.590 2.016 1.843 - 2TET C39 63 2.519 2.133 1.850 - 2TET C40 64 2.425 2.167 1.757 - 2TET C41 65 2.541 2.219 1.977 - 2TET N2 66 2.417 2.250 2.048 - 2TET C42 67 2.632 2.340 1.948 - 2TET C43 68 2.128 2.033 1.778 - 2TET C44 69 2.056 2.018 1.897 - 2TET H20 70 1.839 2.278 1.863 - 2TET H21 71 1.969 2.299 1.654 - 2TET H22 72 2.470 2.124 1.392 - 2TET H23 73 2.473 2.364 1.216 - 2TET H24 74 2.468 2.312 1.054 - 2TET H25 75 2.539 2.201 1.179 - 2TET H26 76 2.096 2.253 1.243 - 2TET H27 77 1.992 2.232 1.455 - 2TET H28 78 2.483 1.905 1.538 - 2TET H29 79 2.642 1.843 1.730 - 2TET H30 80 2.663 1.985 1.918 - 2TET H31 81 2.373 2.261 1.772 - 2TET H32 82 2.587 2.151 2.050 - 2TET H33 83 2.331 2.243 1.994 - 2TET H34 84 2.573 2.419 1.902 - 2TET H35 85 2.718 2.310 1.889 - 2TET H36 86 2.673 2.369 2.045 - 2TET H37 87 2.213 1.968 1.763 - 2TET H38 88 2.093 1.939 1.962 - 3TET C45 89 2.400 2.301 2.174 - 3TET O5 90 2.495 2.283 2.254 - 3TET C46 91 2.271 2.364 2.217 - 3TET C47 92 2.175 2.389 2.119 - 3TET C48 93 2.053 2.453 2.158 - 3TET C49 94 2.039 2.505 2.291 - 3TET C50 95 1.912 2.569 2.318 - 3TET C51 96 1.844 2.570 2.446 - 3TET C52 97 1.719 2.637 2.460 - 3TET C53 98 1.658 2.708 2.359 - 3TET O6 99 1.538 2.775 2.378 - 3TET C54 100 1.493 2.806 2.510 - 3TET C55 101 1.719 2.707 2.233 - 3TET C56 102 1.843 2.647 2.215 - 3TET C57 103 1.891 2.477 2.556 - 3TET C58 104 1.890 2.533 2.685 - 3TET C59 105 1.914 2.454 2.796 - 3TET C60 106 1.943 2.318 2.778 - 3TET C61 107 1.947 2.260 2.644 - 3TET C62 108 1.909 2.341 2.537 - 3TET C63 109 1.963 2.114 2.622 - 3TET N3 110 2.069 2.089 2.525 - 3TET C64 111 1.829 2.054 2.569 - 3TET C65 112 2.140 2.481 2.381 - 3TET C66 113 2.251 2.407 2.348 - 3TET H39 114 2.182 2.361 2.015 - 3TET H40 115 1.980 2.453 2.079 - 3TET H41 116 1.671 2.638 2.559 - 3TET H42 117 1.401 2.863 2.496 - 3TET H43 118 1.565 2.866 2.565 - 3TET H44 119 1.465 2.717 2.569 - 3TET H45 120 1.667 2.754 2.151 - 3TET H46 121 1.888 2.663 2.117 - 3TET H47 122 1.859 2.636 2.697 - 3TET H48 123 1.908 2.484 2.900 - 3TET H49 124 1.954 2.250 2.862 - 3TET H50 125 1.905 2.305 2.435 - 3TET H51 126 1.987 2.079 2.723 - 3TET H52 127 2.041 2.110 2.428 - 3TET H53 128 1.811 2.084 2.466 - 3TET H54 129 1.739 2.086 2.623 - 3TET H55 130 1.840 1.944 2.573 - 3TET H56 131 2.131 2.522 2.482 - 3TET H57 132 2.324 2.375 2.421 - 4TET C67 133 2.200 2.054 2.553 - 4TET O7 134 2.222 2.046 2.674 - 4TET C68 135 2.299 2.008 2.454 - 4TET C69 136 2.268 2.022 2.314 - 4TET C70 137 2.357 1.967 2.219 - 4TET C71 138 2.483 1.906 2.258 - 4TET C72 139 2.560 1.826 2.163 - 4TET C73 140 2.703 1.808 2.166 - 4TET C74 141 2.759 1.722 2.072 - 4TET C75 142 2.685 1.649 1.977 - 4TET O8 143 2.760 1.579 1.890 - 4TET C76 144 2.703 1.524 1.770 - 4TET C77 145 2.546 1.663 1.983 - 4TET C78 146 2.486 1.754 2.071 - 4TET C79 147 2.796 1.881 2.247 - 4TET C80 148 2.900 1.810 2.319 - 4TET C81 149 2.992 1.881 2.403 - 4TET C82 150 2.969 2.016 2.426 - 4TET C83 151 2.868 2.091 2.352 - 4TET C84 152 2.784 2.016 2.263 - 4TET C85 153 2.855 2.233 2.381 - 4TET N4 154 2.731 2.254 2.451 - 4TET C86 155 2.870 2.323 2.261 - 4TET C87 156 2.514 1.908 2.394 - 4TET C88 157 2.427 1.962 2.494 - 4TET H58 158 2.170 2.060 2.289 - 4TET H59 159 2.319 1.975 2.118 - 4TET H60 160 2.866 1.706 2.075 - 4TET H61 161 2.780 1.471 1.713 - 4TET H62 162 2.665 1.609 1.713 - 4TET H63 163 2.623 1.451 1.788 - 4TET H64 164 2.483 1.609 1.914 - 4TET H65 165 2.378 1.756 2.080 - 4TET H66 166 2.902 1.702 2.319 - 4TET H67 167 3.065 1.827 2.462 - 4TET H68 168 3.026 2.068 2.503 - 4TET H69 169 2.714 2.075 2.204 - 4TET H70 170 2.933 2.268 2.449 - 4TET H71 171 2.644 2.258 2.398 - 4TET H72 172 2.825 2.421 2.275 - 4TET H73 173 2.822 2.278 2.173 - 4TET H74 174 2.974 2.341 2.231 - 4TET H75 175 2.604 1.867 2.439 - 4TET H76 176 2.448 1.957 2.600 - 5CAP C89 177 1.817 1.983 1.448 - 5CAP O9 178 1.680 2.016 1.488 - 5CAP H77 179 1.817 1.882 1.404 - 5CAP H78 180 1.883 1.985 1.534 - 5CAP H79 181 1.855 2.055 1.374 - 6CAP C90 182 2.951 2.098 2.814 - 6CAP C91 183 2.808 2.112 2.780 - 6CAP C92 184 2.729 2.188 2.886 - 6CAP C93 185 2.755 1.974 2.770 - 6CAP O10 186 2.817 2.182 2.654 - 6CAP C94 187 2.715 2.204 2.578 - 6CAP O11 188 2.597 2.208 2.615 - 6CAP H80 189 2.964 2.052 2.913 - 6CAP H81 190 3.000 2.195 2.826 - 6CAP H82 191 3.006 2.043 2.737 - 6CAP H83 192 2.783 2.281 2.902 - 6CAP H84 193 2.727 2.127 2.977 - 6CAP H85 194 2.622 2.208 2.867 - 6CAP H86 195 2.796 1.934 2.678 - 6CAP H87 196 2.788 1.912 2.853 - 6CAP H88 197 2.648 1.970 2.746 - 4.31222 4.31222 4.31222 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8000.0 - 197 - 1TET C1 1 1.988 2.381 1.731 - 1TET O1 2 2.077 2.416 1.809 - 1TET C2 3 1.847 2.389 1.780 - 1TET C3 4 1.741 2.332 1.707 - 1TET C4 5 1.604 2.350 1.741 - 1TET C5 6 1.571 2.419 1.858 - 1TET C6 7 1.432 2.453 1.885 - 1TET C7 8 1.360 2.402 2.000 - 1TET C8 9 1.219 2.429 2.000 - 1TET C9 10 1.160 2.507 1.904 - 1TET O2 11 1.024 2.535 1.926 - 1TET C10 12 0.967 2.635 1.847 - 1TET C11 13 1.228 2.546 1.792 - 1TET C12 14 1.362 2.517 1.782 - 1TET C13 15 1.415 2.344 2.121 - 1TET C14 16 1.387 2.400 2.243 - 1TET C15 17 1.432 2.336 2.360 - 1TET C16 18 1.522 2.225 2.356 - 1TET C17 19 1.564 2.176 2.230 - 1TET C18 20 1.505 2.234 2.113 - 1TET C19 21 1.651 2.054 2.217 - 1TET N1 22 1.743 2.057 2.108 - 1TET C20 23 1.572 1.929 2.202 - 1TET C21 24 1.679 2.471 1.937 - 1TET C22 25 1.808 2.451 1.899 - 1TET H1 26 1.755 2.277 1.615 - 1TET H2 27 1.526 2.308 1.679 - 1TET H3 28 1.158 2.410 2.088 - 1TET H4 29 0.964 2.605 1.743 - 1TET H5 30 1.016 2.732 1.862 - 1TET H6 31 0.868 2.654 1.892 - 1TET H7 32 1.176 2.596 1.711 - 1TET H8 33 1.414 2.548 1.693 - 1TET H9 34 1.321 2.484 2.253 - 1TET H10 35 1.399 2.377 2.456 - 1TET H11 36 1.556 2.188 2.452 - 1TET H12 37 1.522 2.191 2.015 - 1TET H13 38 1.706 2.045 2.312 - 1TET H14 39 1.708 2.085 2.016 - 1TET H15 40 1.539 1.920 2.099 - 1TET H16 41 1.493 1.926 2.276 - 1TET H17 42 1.640 1.844 2.214 - 1TET H18 43 1.661 2.523 2.031 - 1TET H19 44 1.885 2.495 1.963 - 2TET C23 45 1.874 2.000 2.107 - 2TET O3 46 1.918 1.947 2.206 - 2TET C24 47 1.954 1.993 1.981 - 2TET C25 48 1.904 2.054 1.865 - 2TET C26 49 1.975 2.047 1.748 - 2TET C27 50 2.094 1.974 1.735 - 2TET C28 51 2.158 1.969 1.614 - 2TET C29 52 2.296 1.988 1.594 - 2TET C30 53 2.351 1.955 1.464 - 2TET C31 54 2.273 1.913 1.355 - 2TET O4 55 2.336 1.881 1.240 - 2TET C32 56 2.255 1.846 1.125 - 2TET C33 57 2.137 1.907 1.381 - 2TET C34 58 2.079 1.929 1.505 - 2TET C35 59 2.399 2.028 1.696 - 2TET C36 60 2.526 1.968 1.693 - 2TET C37 61 2.623 2.007 1.786 - 2TET C38 62 2.595 2.105 1.879 - 2TET C39 63 2.469 2.168 1.887 - 2TET C40 64 2.376 2.125 1.796 - 2TET C41 65 2.446 2.273 1.992 - 2TET N2 66 2.323 2.256 2.070 - 2TET C42 67 2.437 2.412 1.928 - 2TET C43 68 2.146 1.910 1.853 - 2TET C44 69 2.079 1.925 1.970 - 2TET H20 70 1.811 2.108 1.873 - 2TET H21 71 1.932 2.102 1.665 - 2TET H22 72 2.458 1.963 1.449 - 2TET H23 73 2.190 1.758 1.139 - 2TET H24 74 2.319 1.823 1.040 - 2TET H25 75 2.198 1.934 1.096 - 2TET H26 76 2.067 1.871 1.306 - 2TET H27 77 1.972 1.915 1.512 - 2TET H28 78 2.544 1.881 1.629 - 2TET H29 79 2.718 1.953 1.787 - 2TET H30 80 2.675 2.134 1.948 - 2TET H31 81 2.274 2.163 1.804 - 2TET H32 82 2.528 2.278 2.067 - 2TET H33 83 2.240 2.281 2.016 - 2TET H34 84 2.344 2.429 1.874 - 2TET H35 85 2.520 2.421 1.856 - 2TET H36 86 2.447 2.495 1.999 - 2TET H37 87 2.232 1.845 1.854 - 2TET H38 88 2.129 1.885 2.058 - 3TET C45 89 2.305 2.222 2.201 - 3TET O5 90 2.407 2.180 2.261 - 3TET C46 91 2.179 2.235 2.270 - 3TET C47 92 2.057 2.272 2.204 - 3TET C48 93 1.940 2.295 2.275 - 3TET C49 94 1.942 2.306 2.413 - 3TET C50 95 1.822 2.351 2.484 - 3TET C51 96 1.774 2.290 2.602 - 3TET C52 97 1.677 2.366 2.677 - 3TET C53 98 1.617 2.477 2.639 - 3TET O6 99 1.524 2.522 2.723 - 3TET C54 100 1.510 2.664 2.748 - 3TET C55 101 1.660 2.533 2.515 - 3TET C56 102 1.755 2.467 2.438 - 3TET C57 103 1.828 2.165 2.659 - 3TET C58 104 1.847 2.158 2.797 - 3TET C59 105 1.878 2.038 2.862 - 3TET C60 106 1.890 1.918 2.786 - 3TET C61 107 1.876 1.924 2.646 - 3TET C62 108 1.847 2.048 2.585 - 3TET C63 109 1.887 1.795 2.573 - 3TET N3 110 2.008 1.804 2.492 - 3TET C64 111 1.778 1.749 2.491 - 3TET C65 112 2.063 2.275 2.480 - 3TET C66 113 2.176 2.225 2.411 - 3TET H39 114 2.044 2.274 2.096 - 3TET H40 115 1.846 2.314 2.222 - 3TET H41 116 1.631 2.329 2.769 - 3TET H42 117 1.419 2.699 2.699 - 3TET H43 118 1.593 2.709 2.693 - 3TET H44 119 1.499 2.679 2.856 - 3TET H45 120 1.619 2.623 2.471 - 3TET H46 121 1.787 2.514 2.346 - 3TET H47 122 1.833 2.247 2.857 - 3TET H48 123 1.882 2.034 2.971 - 3TET H49 124 1.915 1.825 2.837 - 3TET H50 125 1.831 2.062 2.478 - 3TET H51 126 1.904 1.720 2.652 - 3TET H52 127 2.018 1.887 2.435 - 3TET H53 128 1.757 1.834 2.425 - 3TET H54 129 1.685 1.739 2.547 - 3TET H55 130 1.798 1.659 2.431 - 3TET H56 131 2.074 2.284 2.587 - 3TET H57 132 2.265 2.190 2.464 - 4TET C67 133 2.105 1.706 2.476 - 4TET O7 134 2.086 1.599 2.536 - 4TET C68 135 2.215 1.713 2.380 - 4TET C69 136 2.254 1.834 2.318 - 4TET C70 137 2.360 1.844 2.232 - 4TET C71 138 2.435 1.726 2.205 - 4TET C72 139 2.555 1.731 2.119 - 4TET C73 140 2.667 1.821 2.149 - 4TET C74 141 2.779 1.814 2.064 - 4TET C75 142 2.778 1.727 1.960 - 4TET O8 143 2.903 1.720 1.895 - 4TET C76 144 2.916 1.660 1.765 - 4TET C77 145 2.672 1.643 1.934 - 4TET C78 146 2.555 1.644 2.011 - 4TET C79 147 2.669 1.910 2.266 - 4TET C80 148 2.647 1.852 2.393 - 4TET C81 149 2.661 1.929 2.511 - 4TET C82 150 2.699 2.065 2.499 - 4TET C83 151 2.718 2.131 2.378 - 4TET C84 152 2.701 2.047 2.262 - 4TET C85 153 2.750 2.283 2.371 - 4TET N4 154 2.632 2.351 2.317 - 4TET C86 155 2.875 2.314 2.282 - 4TET C87 156 2.395 1.605 2.259 - 4TET C88 157 2.284 1.597 2.344 - 4TET H58 158 2.190 1.922 2.331 - 4TET H59 159 2.386 1.935 2.178 - 4TET H60 160 2.870 1.872 2.078 - 4TET H61 161 2.832 1.681 1.698 - 4TET H62 162 2.924 1.551 1.772 - 4TET H63 163 3.007 1.693 1.714 - 4TET H64 164 2.672 1.573 1.851 - 4TET H65 165 2.472 1.575 2.001 - 4TET H66 166 2.627 1.746 2.400 - 4TET H67 167 2.648 1.890 2.611 - 4TET H68 168 2.708 2.128 2.587 - 4TET H69 169 2.725 2.085 2.162 - 4TET H70 170 2.763 2.328 2.470 - 4TET H71 171 2.559 2.293 2.276 - 4TET H72 172 2.879 2.256 2.189 - 4TET H73 173 2.967 2.293 2.338 - 4TET H74 174 2.879 2.420 2.254 - 4TET H75 175 2.450 1.513 2.243 - 4TET H76 176 2.256 1.500 2.384 - 5CAP C89 177 2.142 2.326 1.557 - 5CAP O9 178 2.007 2.322 1.609 - 5CAP H77 179 2.141 2.263 1.466 - 5CAP H78 180 2.215 2.288 1.628 - 5CAP H79 181 2.168 2.427 1.525 - 6CAP C90 182 2.604 2.788 2.421 - 6CAP C91 183 2.712 2.707 2.348 - 6CAP C92 184 2.843 2.753 2.400 - 6CAP C93 185 2.711 2.742 2.192 - 6CAP O10 186 2.713 2.563 2.365 - 6CAP C94 187 2.617 2.487 2.316 - 6CAP O11 188 2.506 2.522 2.282 - 6CAP H80 189 2.613 2.785 2.529 - 6CAP H81 190 2.506 2.743 2.398 - 6CAP H82 191 2.599 2.893 2.391 - 6CAP H83 192 2.852 2.861 2.386 - 6CAP H84 193 2.925 2.706 2.343 - 6CAP H85 194 2.865 2.726 2.503 - 6CAP H86 195 2.712 2.851 2.181 - 6CAP H87 196 2.788 2.695 2.132 - 6CAP H88 197 2.616 2.711 2.153 - 4.32390 4.32390 4.32390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10000.0 - 197 - 1TET C1 1 1.780 2.492 1.654 - 1TET O1 2 1.834 2.583 1.721 - 1TET C2 3 1.653 2.442 1.710 - 1TET C3 4 1.571 2.364 1.636 - 1TET C4 5 1.450 2.315 1.680 - 1TET C5 6 1.404 2.349 1.807 - 1TET C6 7 1.276 2.297 1.852 - 1TET C7 8 1.249 2.266 1.991 - 1TET C8 9 1.124 2.220 2.024 - 1TET C9 10 1.015 2.201 1.929 - 1TET O2 11 0.896 2.150 1.975 - 1TET C10 12 0.786 2.137 1.886 - 1TET C11 13 1.047 2.235 1.793 - 1TET C12 14 1.173 2.275 1.760 - 1TET C13 15 1.347 2.263 2.102 - 1TET C14 16 1.329 2.345 2.209 - 1TET C15 17 1.414 2.350 2.319 - 1TET C16 18 1.518 2.261 2.326 - 1TET C17 19 1.544 2.169 2.218 - 1TET C18 20 1.450 2.167 2.107 - 1TET C19 21 1.669 2.080 2.223 - 1TET N1 22 1.764 2.104 2.116 - 1TET C20 23 1.625 1.929 2.206 - 1TET C21 24 1.486 2.437 1.885 - 1TET C22 25 1.612 2.479 1.840 - 1TET H1 26 1.598 2.342 1.533 - 1TET H2 27 1.402 2.243 1.615 - 1TET H3 28 1.099 2.204 2.128 - 1TET H4 29 0.703 2.096 1.945 - 1TET H5 30 0.798 2.070 1.801 - 1TET H6 31 0.751 2.234 1.849 - 1TET H7 32 0.970 2.217 1.717 - 1TET H8 33 1.177 2.296 1.654 - 1TET H9 34 1.246 2.415 2.206 - 1TET H10 35 1.414 2.415 2.407 - 1TET H11 36 1.597 2.270 2.399 - 1TET H12 37 1.458 2.099 2.023 - 1TET H13 38 1.724 2.097 2.317 - 1TET H14 39 1.729 2.153 2.035 - 1TET H15 40 1.609 1.915 2.098 - 1TET H16 41 1.524 1.913 2.246 - 1TET H17 42 1.699 1.866 2.256 - 1TET H18 43 1.455 2.469 1.985 - 1TET H19 44 1.670 2.541 1.907 - 2TET C23 45 1.891 2.060 2.119 - 2TET O3 46 1.938 2.010 2.223 - 2TET C24 47 1.968 2.069 1.988 - 2TET C25 48 1.935 2.165 1.893 - 2TET C26 49 2.010 2.172 1.774 - 2TET C27 50 2.117 2.090 1.741 - 2TET C28 51 2.182 2.087 1.608 - 2TET C29 52 2.319 2.063 1.585 - 2TET C30 53 2.356 2.038 1.453 - 2TET C31 54 2.271 2.044 1.345 - 2TET O4 55 2.324 2.033 1.221 - 2TET C32 56 2.245 2.082 1.113 - 2TET C33 57 2.134 2.074 1.369 - 2TET C34 58 2.092 2.097 1.501 - 2TET C35 59 2.419 2.060 1.690 - 2TET C36 60 2.516 1.957 1.692 - 2TET C37 61 2.617 1.957 1.787 - 2TET C38 62 2.613 2.052 1.887 - 2TET C39 63 2.515 2.153 1.892 - 2TET C40 64 2.421 2.163 1.791 - 2TET C41 65 2.527 2.257 2.001 - 2TET N2 66 2.399 2.276 2.061 - 2TET C42 67 2.585 2.386 1.936 - 2TET C43 68 2.142 1.991 1.836 - 2TET C44 69 2.075 1.985 1.962 - 2TET H20 70 1.854 2.236 1.904 - 2TET H21 71 1.985 2.242 1.696 - 2TET H22 72 2.458 2.005 1.433 - 2TET H23 73 2.193 2.174 1.142 - 2TET H24 74 2.186 2.001 1.071 - 2TET H25 75 2.311 2.118 1.033 - 2TET H26 76 2.067 2.095 1.286 - 2TET H27 77 1.990 2.130 1.516 - 2TET H28 78 2.514 1.885 1.612 - 2TET H29 79 2.696 1.883 1.789 - 2TET H30 80 2.692 2.044 1.962 - 2TET H31 81 2.340 2.235 1.790 - 2TET H32 82 2.597 2.223 2.077 - 2TET H33 83 2.322 2.301 2.001 - 2TET H34 84 2.690 2.370 1.911 - 2TET H35 85 2.589 2.465 2.012 - 2TET H36 86 2.532 2.416 1.846 - 2TET H37 87 2.221 1.918 1.823 - 2TET H38 88 2.113 1.912 2.032 - 3TET C45 89 2.366 2.268 2.194 - 3TET O5 90 2.445 2.221 2.273 - 3TET C46 91 2.239 2.327 2.234 - 3TET C47 92 2.128 2.328 2.148 - 3TET C48 93 2.005 2.380 2.187 - 3TET C49 94 1.983 2.438 2.313 - 3TET C50 95 1.850 2.507 2.348 - 3TET C51 96 1.786 2.482 2.471 - 3TET C52 97 1.667 2.554 2.494 - 3TET C53 98 1.613 2.639 2.398 - 3TET O6 99 1.494 2.696 2.435 - 3TET C54 100 1.406 2.724 2.328 - 3TET C55 101 1.681 2.663 2.280 - 3TET C56 102 1.795 2.593 2.249 - 3TET C57 103 1.843 2.384 2.574 - 3TET C58 104 1.858 2.425 2.706 - 3TET C59 105 1.921 2.355 2.802 - 3TET C60 106 1.970 2.227 2.775 - 3TET C61 107 1.939 2.168 2.642 - 3TET C62 108 1.879 2.250 2.546 - 3TET C63 109 1.964 2.020 2.623 - 3TET N3 110 2.089 2.008 2.536 - 3TET C64 111 1.852 1.944 2.565 - 3TET C65 112 2.085 2.434 2.404 - 3TET C66 113 2.214 2.380 2.369 - 3TET H39 114 2.139 2.281 2.051 - 3TET H40 115 1.921 2.368 2.119 - 3TET H41 116 1.609 2.540 2.584 - 3TET H42 117 1.450 2.798 2.261 - 3TET H43 118 1.307 2.756 2.362 - 3TET H44 119 1.385 2.634 2.269 - 3TET H45 120 1.645 2.738 2.212 - 3TET H46 121 1.851 2.613 2.159 - 3TET H47 122 1.825 2.526 2.729 - 3TET H48 123 1.935 2.392 2.903 - 3TET H49 124 2.003 2.170 2.861 - 3TET H50 125 1.865 2.219 2.442 - 3TET H51 126 1.990 1.979 2.721 - 3TET H52 127 2.080 2.058 2.447 - 3TET H53 128 1.873 1.841 2.533 - 3TET H54 129 1.817 1.999 2.477 - 3TET H55 130 1.768 1.947 2.634 - 3TET H56 131 2.080 2.471 2.506 - 3TET H57 132 2.288 2.372 2.448 - 4TET C67 133 2.182 1.909 2.546 - 4TET O7 134 2.180 1.844 2.647 - 4TET C68 135 2.282 1.882 2.438 - 4TET C69 136 2.259 1.933 2.308 - 4TET C70 137 2.347 1.897 2.206 - 4TET C71 138 2.452 1.804 2.226 - 4TET C72 139 2.533 1.759 2.110 - 4TET C73 140 2.676 1.743 2.119 - 4TET C74 141 2.737 1.679 2.012 - 4TET C75 142 2.675 1.626 1.902 - 4TET O8 143 2.752 1.567 1.804 - 4TET C76 144 2.687 1.526 1.684 - 4TET C77 145 2.534 1.644 1.895 - 4TET C78 146 2.463 1.707 1.998 - 4TET C79 147 2.762 1.804 2.217 - 4TET C80 148 2.861 1.726 2.283 - 4TET C81 149 2.949 1.792 2.369 - 4TET C82 150 2.939 1.925 2.395 - 4TET C83 151 2.837 2.001 2.336 - 4TET C84 152 2.746 1.937 2.255 - 4TET C85 153 2.837 2.152 2.362 - 4TET N4 154 2.718 2.206 2.426 - 4TET C86 155 2.868 2.227 2.236 - 4TET C87 156 2.467 1.757 2.355 - 4TET C88 157 2.387 1.799 2.463 - 4TET H58 158 2.172 1.992 2.281 - 4TET H59 159 2.317 1.919 2.104 - 4TET H60 160 2.846 1.673 2.017 - 4TET H61 161 2.638 1.614 1.641 - 4TET H62 162 2.621 1.441 1.699 - 4TET H63 163 2.760 1.492 1.609 - 4TET H64 164 2.475 1.599 1.816 - 4TET H65 165 2.355 1.718 1.997 - 4TET H66 166 2.864 1.620 2.258 - 4TET H67 167 3.029 1.733 2.412 - 4TET H68 168 3.013 1.974 2.458 - 4TET H69 169 2.671 1.997 2.205 - 4TET H70 170 2.922 2.172 2.429 - 4TET H71 171 2.627 2.197 2.381 - 4TET H72 172 2.963 2.198 2.189 - 4TET H73 173 2.867 2.335 2.253 - 4TET H74 174 2.790 2.209 2.162 - 4TET H75 175 2.546 1.686 2.377 - 4TET H76 176 2.396 1.753 2.560 - 5CAP C89 177 1.974 2.476 1.514 - 5CAP O9 178 1.840 2.441 1.542 - 5CAP H77 179 2.023 2.409 1.442 - 5CAP H78 180 2.031 2.456 1.604 - 5CAP H79 181 1.988 2.582 1.488 - 6CAP C90 182 2.976 2.373 2.777 - 6CAP C91 183 2.832 2.372 2.731 - 6CAP C92 184 2.800 2.518 2.706 - 6CAP C93 185 2.742 2.325 2.847 - 6CAP O10 186 2.829 2.290 2.611 - 6CAP C94 187 2.716 2.277 2.542 - 6CAP O11 188 2.606 2.322 2.573 - 6CAP H80 189 2.986 2.399 2.883 - 6CAP H81 190 3.037 2.445 2.721 - 6CAP H82 191 3.012 2.270 2.767 - 6CAP H83 192 2.696 2.545 2.686 - 6CAP H84 193 2.849 2.551 2.614 - 6CAP H85 194 2.831 2.590 2.783 - 6CAP H86 195 2.641 2.301 2.815 - 6CAP H87 196 2.779 2.237 2.901 - 6CAP H88 197 2.731 2.396 2.929 - 4.33743 4.33743 4.33743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12000.0 - 197 - 1TET C1 1 1.961 2.391 1.710 - 1TET O1 2 2.049 2.413 1.802 - 1TET C2 3 1.818 2.390 1.760 - 1TET C3 4 1.721 2.333 1.679 - 1TET C4 5 1.587 2.338 1.708 - 1TET C5 6 1.550 2.400 1.830 - 1TET C6 7 1.405 2.410 1.853 - 1TET C7 8 1.346 2.394 1.978 - 1TET C8 9 1.206 2.411 1.984 - 1TET C9 10 1.128 2.448 1.873 - 1TET O2 11 0.996 2.463 1.881 - 1TET C10 12 0.915 2.393 1.978 - 1TET C11 13 1.187 2.473 1.753 - 1TET C12 14 1.330 2.458 1.740 - 1TET C13 15 1.409 2.342 2.106 - 1TET C14 16 1.377 2.402 2.230 - 1TET C15 17 1.438 2.355 2.345 - 1TET C16 18 1.529 2.246 2.334 - 1TET C17 19 1.552 2.182 2.212 - 1TET C18 20 1.497 2.235 2.101 - 1TET C19 21 1.635 2.059 2.204 - 1TET N1 22 1.736 2.072 2.101 - 1TET C20 23 1.561 1.933 2.172 - 1TET C21 24 1.646 2.450 1.917 - 1TET C22 25 1.781 2.445 1.888 - 1TET H1 26 1.737 2.291 1.581 - 1TET H2 27 1.522 2.291 1.635 - 1TET H3 28 1.159 2.391 2.080 - 1TET H4 29 0.816 2.375 1.935 - 1TET H5 30 0.898 2.458 2.064 - 1TET H6 31 0.962 2.300 2.011 - 1TET H7 32 1.133 2.499 1.663 - 1TET H8 33 1.384 2.486 1.650 - 1TET H9 34 1.302 2.482 2.233 - 1TET H10 35 1.419 2.405 2.439 - 1TET H11 36 1.566 2.215 2.431 - 1TET H12 37 1.517 2.199 2.001 - 1TET H13 38 1.688 2.040 2.298 - 1TET H14 39 1.704 2.109 2.011 - 1TET H15 40 1.494 1.942 2.085 - 1TET H16 41 1.504 1.893 2.255 - 1TET H17 42 1.631 1.852 2.149 - 1TET H18 43 1.618 2.499 2.009 - 1TET H19 44 1.855 2.488 1.954 - 2TET C23 45 1.867 2.019 2.107 - 2TET O3 46 1.918 1.991 2.212 - 2TET C24 47 1.943 2.009 1.974 - 2TET C25 48 1.888 2.040 1.850 - 2TET C26 49 1.965 2.032 1.728 - 2TET C27 50 2.097 1.984 1.731 - 2TET C28 51 2.169 1.967 1.597 - 2TET C29 52 2.304 1.993 1.573 - 2TET C30 53 2.360 1.979 1.444 - 2TET C31 54 2.287 1.915 1.344 - 2TET O4 55 2.341 1.901 1.218 - 2TET C32 56 2.302 1.784 1.148 - 2TET C33 57 2.149 1.888 1.368 - 2TET C34 58 2.090 1.917 1.489 - 2TET C35 59 2.405 2.042 1.669 - 2TET C36 60 2.524 1.978 1.678 - 2TET C37 61 2.615 2.032 1.762 - 2TET C38 62 2.587 2.139 1.849 - 2TET C39 63 2.464 2.200 1.848 - 2TET C40 64 2.374 2.148 1.754 - 2TET C41 65 2.448 2.326 1.932 - 2TET N2 66 2.330 2.302 2.014 - 2TET C42 67 2.427 2.447 1.846 - 2TET C43 68 2.156 1.955 1.856 - 2TET C44 69 2.077 1.965 1.975 - 2TET H20 70 1.788 2.078 1.844 - 2TET H21 71 1.916 2.069 1.639 - 2TET H22 72 2.463 2.000 1.417 - 2TET H23 73 2.390 1.751 1.092 - 2TET H24 74 2.228 1.807 1.071 - 2TET H25 75 2.256 1.704 1.207 - 2TET H26 76 2.083 1.850 1.292 - 2TET H27 77 1.984 1.894 1.501 - 2TET H28 78 2.547 1.892 1.617 - 2TET H29 79 2.717 1.992 1.759 - 2TET H30 80 2.663 2.181 1.914 - 2TET H31 81 2.279 2.197 1.737 - 2TET H32 82 2.537 2.345 1.991 - 2TET H33 83 2.238 2.332 1.980 - 2TET H34 84 2.395 2.528 1.913 - 2TET H35 85 2.346 2.441 1.773 - 2TET H36 86 2.517 2.472 1.789 - 2TET H37 87 2.258 1.923 1.871 - 2TET H38 88 2.117 1.939 2.072 - 3TET C45 89 2.331 2.266 2.148 - 3TET O5 90 2.433 2.230 2.202 - 3TET C46 91 2.206 2.277 2.223 - 3TET C47 92 2.078 2.285 2.160 - 3TET C48 93 1.966 2.324 2.229 - 3TET C49 94 1.966 2.364 2.364 - 3TET C50 95 1.848 2.422 2.430 - 3TET C51 96 1.808 2.375 2.556 - 3TET C52 97 1.710 2.439 2.627 - 3TET C53 98 1.640 2.547 2.572 - 3TET O6 99 1.532 2.595 2.643 - 3TET C54 100 1.451 2.704 2.589 - 3TET C55 101 1.681 2.595 2.448 - 3TET C56 102 1.775 2.529 2.372 - 3TET C57 103 1.866 2.257 2.633 - 3TET C58 104 1.919 2.278 2.764 - 3TET C59 105 1.970 2.171 2.841 - 3TET C60 106 1.975 2.046 2.785 - 3TET C61 107 1.929 2.021 2.660 - 3TET C62 108 1.877 2.129 2.584 - 3TET C63 109 1.930 1.878 2.603 - 3TET N3 110 2.012 1.873 2.488 - 3TET C64 111 1.798 1.826 2.573 - 3TET C65 112 2.086 2.336 2.428 - 3TET C66 113 2.206 2.297 2.361 - 3TET H39 114 2.076 2.261 2.054 - 3TET H40 115 1.873 2.336 2.175 - 3TET H41 116 1.680 2.410 2.728 - 3TET H42 117 1.407 2.678 2.492 - 3TET H43 118 1.500 2.802 2.586 - 3TET H44 119 1.363 2.710 2.654 - 3TET H45 120 1.622 2.669 2.393 - 3TET H46 121 1.804 2.557 2.271 - 3TET H47 122 1.916 2.381 2.801 - 3TET H48 123 2.015 2.186 2.940 - 3TET H49 124 2.021 1.966 2.843 - 3TET H50 125 1.837 2.116 2.484 - 3TET H51 126 1.970 1.814 2.683 - 3TET H52 127 2.007 1.947 2.418 - 3TET H53 128 1.811 1.722 2.544 - 3TET H54 129 1.761 1.873 2.480 - 3TET H55 130 1.727 1.841 2.656 - 3TET H56 131 2.101 2.347 2.535 - 3TET H57 132 2.300 2.297 2.417 - 4TET C67 133 2.106 1.770 2.472 - 4TET O7 134 2.107 1.678 2.550 - 4TET C68 135 2.212 1.774 2.363 - 4TET C69 136 2.256 1.896 2.309 - 4TET C70 137 2.367 1.893 2.218 - 4TET C71 138 2.421 1.772 2.171 - 4TET C72 139 2.535 1.757 2.079 - 4TET C73 140 2.662 1.816 2.095 - 4TET C74 141 2.758 1.796 1.998 - 4TET C75 142 2.739 1.725 1.882 - 4TET O8 143 2.842 1.695 1.798 - 4TET C76 144 2.814 1.652 1.660 - 4TET C77 145 2.607 1.677 1.858 - 4TET C78 146 2.511 1.689 1.955 - 4TET C79 147 2.700 1.886 2.223 - 4TET C80 148 2.728 1.807 2.335 - 4TET C81 149 2.765 1.865 2.455 - 4TET C82 150 2.769 2.005 2.456 - 4TET C83 151 2.747 2.092 2.344 - 4TET C84 152 2.709 2.024 2.228 - 4TET C85 153 2.752 2.240 2.353 - 4TET N4 154 2.631 2.301 2.400 - 4TET C86 155 2.787 2.310 2.218 - 4TET C87 156 2.367 1.656 2.218 - 4TET C88 157 2.270 1.651 2.320 - 4TET H58 158 2.219 1.992 2.341 - 4TET H59 159 2.408 1.992 2.197 - 4TET H60 160 2.858 1.832 2.016 - 4TET H61 161 2.911 1.631 1.613 - 4TET H62 162 2.763 1.725 1.595 - 4TET H63 163 2.763 1.555 1.661 - 4TET H64 164 2.578 1.622 1.770 - 4TET H65 165 2.411 1.649 1.936 - 4TET H66 166 2.727 1.698 2.328 - 4TET H67 167 2.772 1.796 2.538 - 4TET H68 168 2.801 2.060 2.544 - 4TET H69 169 2.683 2.077 2.136 - 4TET H70 170 2.841 2.260 2.415 - 4TET H71 171 2.548 2.271 2.351 - 4TET H72 172 2.705 2.299 2.146 - 4TET H73 173 2.872 2.254 2.178 - 4TET H74 174 2.813 2.414 2.236 - 4TET H75 175 2.398 1.566 2.167 - 4TET H76 176 2.246 1.554 2.362 - 5CAP C89 177 2.119 2.369 1.531 - 5CAP O9 178 1.987 2.374 1.576 - 5CAP H77 179 2.181 2.449 1.573 - 5CAP H78 180 2.119 2.381 1.422 - 5CAP H79 181 2.171 2.278 1.562 - 6CAP C90 182 2.683 2.505 2.779 - 6CAP C91 183 2.734 2.559 2.643 - 6CAP C92 184 2.882 2.607 2.653 - 6CAP C93 185 2.654 2.686 2.588 - 6CAP O10 186 2.732 2.461 2.537 - 6CAP C94 187 2.621 2.394 2.499 - 6CAP O11 188 2.509 2.410 2.543 - 6CAP H80 189 2.724 2.404 2.790 - 6CAP H81 190 2.576 2.487 2.780 - 6CAP H82 191 2.715 2.579 2.854 - 6CAP H83 192 2.919 2.635 2.554 - 6CAP H84 193 2.950 2.529 2.686 - 6CAP H85 194 2.888 2.692 2.722 - 6CAP H86 195 2.562 2.653 2.541 - 6CAP H87 196 2.634 2.752 2.673 - 6CAP H88 197 2.717 2.742 2.518 - 4.32206 4.32206 4.32206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16000.0 - 197 - 1TET C1 1 1.769 2.393 1.633 - 1TET O1 2 1.839 2.483 1.685 - 1TET C2 3 1.660 2.340 1.710 - 1TET C3 4 1.578 2.237 1.660 - 1TET C4 5 1.462 2.191 1.728 - 1TET C5 6 1.426 2.252 1.854 - 1TET C6 7 1.298 2.210 1.923 - 1TET C7 8 1.288 2.206 2.068 - 1TET C8 9 1.160 2.179 2.125 - 1TET C9 10 1.042 2.173 2.049 - 1TET O2 11 0.919 2.160 2.109 - 1TET C10 12 0.854 2.283 2.124 - 1TET C11 13 1.058 2.176 1.910 - 1TET C12 14 1.182 2.188 1.850 - 1TET C13 15 1.401 2.220 2.152 - 1TET C14 16 1.422 2.327 2.242 - 1TET C15 17 1.537 2.332 2.320 - 1TET C16 18 1.633 2.232 2.309 - 1TET C17 19 1.616 2.124 2.223 - 1TET C18 20 1.500 2.116 2.146 - 1TET C19 21 1.721 2.018 2.218 - 1TET N1 22 1.787 2.021 2.093 - 1TET C20 23 1.676 1.878 2.248 - 1TET C21 24 1.501 2.357 1.894 - 1TET C22 25 1.615 2.398 1.831 - 1TET H1 26 1.615 2.179 1.576 - 1TET H2 27 1.410 2.100 1.701 - 1TET H3 28 1.148 2.169 2.231 - 1TET H4 29 0.825 2.325 2.028 - 1TET H5 30 0.919 2.354 2.178 - 1TET H6 31 0.761 2.273 2.181 - 1TET H7 32 0.971 2.166 1.846 - 1TET H8 33 1.179 2.183 1.742 - 1TET H9 34 1.349 2.409 2.241 - 1TET H10 35 1.549 2.420 2.384 - 1TET H11 36 1.721 2.234 2.373 - 1TET H12 37 1.485 2.026 2.085 - 1TET H13 38 1.792 2.046 2.295 - 1TET H14 39 1.729 2.053 2.016 - 1TET H15 40 1.635 1.880 2.349 - 1TET H16 41 1.766 1.818 2.234 - 1TET H17 42 1.594 1.840 2.188 - 1TET H18 43 1.473 2.398 1.991 - 1TET H19 44 1.671 2.479 1.874 - 2TET C23 45 1.920 1.984 2.059 - 2TET O3 46 1.986 1.930 2.147 - 2TET C24 47 1.973 2.002 1.922 - 2TET C25 48 1.911 2.084 1.823 - 2TET C26 49 1.970 2.100 1.696 - 2TET C27 50 2.090 2.037 1.665 - 2TET C28 51 2.154 2.060 1.530 - 2TET C29 52 2.294 2.059 1.495 - 2TET C30 53 2.331 2.103 1.365 - 2TET C31 54 2.242 2.131 1.267 - 2TET O4 55 2.278 2.188 1.149 - 2TET C32 56 2.295 2.333 1.146 - 2TET C33 57 2.109 2.116 1.297 - 2TET C34 58 2.065 2.083 1.424 - 2TET C35 59 2.413 2.043 1.582 - 2TET C36 60 2.519 1.959 1.543 - 2TET C37 61 2.638 1.948 1.617 - 2TET C38 62 2.642 2.014 1.740 - 2TET C39 63 2.534 2.093 1.788 - 2TET C40 64 2.426 2.109 1.707 - 2TET C41 65 2.556 2.169 1.914 - 2TET N2 66 2.430 2.197 1.987 - 2TET C42 67 2.638 2.297 1.880 - 2TET C43 68 2.147 1.946 1.762 - 2TET C44 69 2.092 1.932 1.887 - 2TET H20 70 1.828 2.148 1.853 - 2TET H21 71 1.915 2.174 1.639 - 2TET H22 72 2.432 2.105 1.328 - 2TET H23 73 2.199 2.383 1.131 - 2TET H24 74 2.359 2.358 1.061 - 2TET H25 75 2.334 2.369 1.242 - 2TET H26 76 2.054 2.144 1.208 - 2TET H27 77 1.958 2.077 1.441 - 2TET H28 78 2.508 1.906 1.449 - 2TET H29 79 2.721 1.886 1.584 - 2TET H30 80 2.731 2.008 1.803 - 2TET H31 81 2.353 2.186 1.732 - 2TET H32 82 2.619 2.108 1.980 - 2TET H33 83 2.346 2.203 1.929 - 2TET H34 84 2.589 2.357 1.803 - 2TET H35 85 2.741 2.273 1.851 - 2TET H36 86 2.651 2.359 1.969 - 2TET H37 87 2.236 1.890 1.736 - 2TET H38 88 2.131 1.856 1.956 - 3TET C45 89 2.414 2.250 2.115 - 3TET O5 90 2.514 2.264 2.180 - 3TET C46 91 2.285 2.305 2.162 - 3TET C47 92 2.161 2.266 2.102 - 3TET C48 93 2.050 2.332 2.143 - 3TET C49 94 2.047 2.431 2.243 - 3TET C50 95 1.930 2.510 2.278 - 3TET C51 96 1.900 2.540 2.414 - 3TET C52 97 1.779 2.597 2.436 - 3TET C53 98 1.698 2.648 2.337 - 3TET O6 99 1.581 2.706 2.382 - 3TET C54 100 1.478 2.748 2.291 - 3TET C55 101 1.732 2.625 2.203 - 3TET C56 102 1.846 2.557 2.175 - 3TET C57 103 1.972 2.485 2.533 - 3TET C58 104 2.012 2.568 2.640 - 3TET C59 105 2.073 2.519 2.752 - 3TET C60 106 2.087 2.378 2.773 - 3TET C61 107 2.045 2.293 2.667 - 3TET C62 108 1.988 2.351 2.548 - 3TET C63 109 2.065 2.150 2.688 - 3TET N3 110 2.150 2.094 2.582 - 3TET C64 111 1.931 2.077 2.683 - 3TET C65 112 2.175 2.471 2.296 - 3TET C66 113 2.287 2.407 2.251 - 3TET H39 114 2.158 2.193 2.022 - 3TET H40 115 1.957 2.303 2.097 - 3TET H41 116 1.746 2.620 2.538 - 3TET H42 117 1.506 2.835 2.231 - 3TET H43 118 1.389 2.763 2.352 - 3TET H44 119 1.457 2.669 2.218 - 3TET H45 120 1.672 2.670 2.125 - 3TET H46 121 1.869 2.542 2.070 - 3TET H47 122 1.989 2.673 2.623 - 3TET H48 123 2.102 2.587 2.832 - 3TET H49 124 2.128 2.337 2.864 - 3TET H50 125 1.954 2.286 2.468 - 3TET H51 126 2.104 2.135 2.789 - 3TET H52 127 2.170 2.156 2.503 - 3TET H53 128 1.931 1.984 2.741 - 3TET H54 129 1.907 2.047 2.580 - 3TET H55 130 1.851 2.134 2.731 - 3TET H56 131 2.191 2.544 2.374 - 3TET H57 132 2.385 2.437 2.288 - 4TET C67 133 2.207 1.971 2.581 - 4TET O7 134 2.200 1.910 2.691 - 4TET C68 135 2.272 1.919 2.463 - 4TET C69 136 2.260 1.986 2.337 - 4TET C70 137 2.330 1.934 2.226 - 4TET C71 138 2.416 1.824 2.244 - 4TET C72 139 2.490 1.783 2.132 - 4TET C73 140 2.630 1.772 2.120 - 4TET C74 141 2.685 1.711 2.008 - 4TET C75 142 2.614 1.665 1.900 - 4TET O8 143 2.657 1.604 1.787 - 4TET C76 144 2.798 1.601 1.761 - 4TET C77 145 2.479 1.675 1.911 - 4TET C78 146 2.415 1.729 2.025 - 4TET C79 147 2.717 1.827 2.234 - 4TET C80 148 2.824 1.743 2.280 - 4TET C81 149 2.901 1.785 2.393 - 4TET C82 150 2.875 1.910 2.459 - 4TET C83 151 2.774 1.991 2.410 - 4TET C84 152 2.699 1.953 2.296 - 4TET C85 153 2.755 2.131 2.467 - 4TET N4 154 2.619 2.170 2.453 - 4TET C86 155 2.842 2.237 2.394 - 4TET C87 156 2.428 1.768 2.366 - 4TET C88 157 2.354 1.811 2.478 - 4TET H58 158 2.193 2.071 2.328 - 4TET H59 159 2.328 1.992 2.135 - 4TET H60 160 2.793 1.710 2.001 - 4TET H61 161 2.830 1.705 1.751 - 4TET H62 162 2.819 1.539 1.672 - 4TET H63 163 2.852 1.561 1.848 - 4TET H64 164 2.414 1.645 1.830 - 4TET H65 165 2.307 1.732 2.035 - 4TET H66 166 2.851 1.647 2.239 - 4TET H67 167 2.982 1.724 2.431 - 4TET H68 168 2.941 1.934 2.541 - 4TET H69 169 2.621 2.016 2.258 - 4TET H70 170 2.787 2.139 2.571 - 4TET H71 171 2.578 2.173 2.360 - 4TET H72 172 2.947 2.206 2.379 - 4TET H73 173 2.839 2.329 2.452 - 4TET H74 174 2.806 2.265 2.295 - 4TET H75 175 2.496 1.684 2.380 - 4TET H76 176 2.365 1.768 2.578 - 5CAP C89 177 1.895 2.401 1.433 - 5CAP O9 178 1.772 2.362 1.500 - 5CAP H77 179 1.909 2.336 1.346 - 5CAP H78 180 1.982 2.396 1.499 - 5CAP H79 181 1.887 2.504 1.399 - 6CAP C90 182 2.648 2.318 2.887 - 6CAP C91 183 2.550 2.328 2.766 - 6CAP C92 184 2.511 2.469 2.732 - 6CAP C93 185 2.421 2.252 2.814 - 6CAP O10 186 2.616 2.261 2.660 - 6CAP C94 187 2.553 2.245 2.544 - 6CAP O11 188 2.438 2.279 2.511 - 6CAP H80 189 2.594 2.347 2.978 - 6CAP H81 190 2.738 2.379 2.874 - 6CAP H82 191 2.674 2.213 2.906 - 6CAP H83 192 2.460 2.477 2.635 - 6CAP H84 193 2.597 2.537 2.731 - 6CAP H85 194 2.445 2.513 2.807 - 6CAP H86 195 2.339 2.267 2.743 - 6CAP H87 196 2.442 2.144 2.810 - 6CAP H88 197 2.397 2.283 2.917 - 4.33000 4.33000 4.33000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18000.0 - 197 - 1TET C1 1 1.708 2.048 1.582 - 1TET O1 2 1.776 2.137 1.526 - 1TET C2 3 1.598 2.091 1.672 - 1TET C3 4 1.505 2.001 1.727 - 1TET C4 5 1.393 2.047 1.792 - 1TET C5 6 1.372 2.183 1.812 - 1TET C6 7 1.254 2.232 1.877 - 1TET C7 8 1.258 2.300 2.002 - 1TET C8 9 1.139 2.344 2.055 - 1TET C9 10 1.014 2.328 1.994 - 1TET O2 11 0.894 2.359 2.060 - 1TET C10 12 0.778 2.393 1.985 - 1TET C11 13 1.012 2.264 1.871 - 1TET C12 14 1.126 2.210 1.813 - 1TET C13 15 1.379 2.332 2.082 - 1TET C14 16 1.398 2.455 2.143 - 1TET C15 17 1.510 2.488 2.218 - 1TET C16 18 1.600 2.389 2.253 - 1TET C17 19 1.591 2.261 2.190 - 1TET C18 20 1.477 2.237 2.113 - 1TET C19 21 1.695 2.150 2.216 - 1TET N1 22 1.788 2.134 2.108 - 1TET C20 23 1.630 2.012 2.244 - 1TET C21 24 1.477 2.274 1.779 - 1TET C22 25 1.580 2.225 1.700 - 1TET H1 26 1.514 1.894 1.718 - 1TET H2 27 1.320 1.977 1.829 - 1TET H3 28 1.132 2.397 2.150 - 1TET H4 29 0.740 2.300 1.942 - 1TET H5 30 0.806 2.469 1.911 - 1TET H6 31 0.701 2.438 2.048 - 1TET H7 32 0.915 2.243 1.826 - 1TET H8 33 1.121 2.144 1.728 - 1TET H9 34 1.325 2.533 2.125 - 1TET H10 35 1.526 2.591 2.247 - 1TET H11 36 1.690 2.421 2.305 - 1TET H12 37 1.458 2.137 2.073 - 1TET H13 38 1.747 2.179 2.309 - 1TET H14 39 1.756 2.140 2.011 - 1TET H15 40 1.569 1.983 2.157 - 1TET H16 41 1.557 2.011 2.326 - 1TET H17 42 1.702 1.932 2.263 - 1TET H18 43 1.466 2.379 1.805 - 1TET H19 44 1.649 2.301 1.664 - 2TET C23 45 1.922 2.098 2.117 - 2TET O3 46 1.977 2.079 2.229 - 2TET C24 47 1.997 2.089 1.989 - 2TET C25 48 1.958 2.169 1.875 - 2TET C26 49 2.029 2.162 1.757 - 2TET C27 50 2.150 2.089 1.740 - 2TET C28 51 2.215 2.091 1.605 - 2TET C29 52 2.355 2.083 1.577 - 2TET C30 53 2.395 2.065 1.441 - 2TET C31 54 2.308 2.069 1.338 - 2TET O4 55 2.342 2.054 1.210 - 2TET C32 56 2.478 2.098 1.176 - 2TET C33 57 2.175 2.078 1.366 - 2TET C34 58 2.125 2.097 1.496 - 2TET C35 59 2.459 2.102 1.688 - 2TET C36 60 2.573 2.018 1.705 - 2TET C37 61 2.671 2.053 1.801 - 2TET C38 62 2.666 2.170 1.868 - 2TET C39 63 2.550 2.251 1.861 - 2TET C40 64 2.447 2.215 1.771 - 2TET C41 65 2.540 2.372 1.953 - 2TET N2 66 2.413 2.374 2.020 - 2TET C42 67 2.552 2.496 1.862 - 2TET C43 68 2.192 2.014 1.852 - 2TET C44 69 2.117 2.014 1.971 - 2TET H20 70 1.876 2.237 1.893 - 2TET H21 71 1.994 2.224 1.675 - 2TET H22 72 2.498 2.039 1.419 - 2TET H23 73 2.545 2.012 1.189 - 2TET H24 74 2.516 2.183 1.231 - 2TET H25 75 2.483 2.119 1.069 - 2TET H26 76 2.107 2.049 1.286 - 2TET H27 77 2.018 2.102 1.516 - 2TET H28 78 2.585 1.933 1.638 - 2TET H29 79 2.754 1.983 1.811 - 2TET H30 80 2.753 2.200 1.925 - 2TET H31 81 2.356 2.274 1.775 - 2TET H32 82 2.617 2.369 2.031 - 2TET H33 83 2.349 2.446 1.989 - 2TET H34 84 2.559 2.586 1.925 - 2TET H35 85 2.481 2.507 1.780 - 2TET H36 86 2.650 2.491 1.814 - 2TET H37 87 2.287 1.962 1.845 - 2TET H38 88 2.151 1.952 2.053 - 3TET C45 89 2.401 2.342 2.156 - 3TET O5 90 2.484 2.271 2.216 - 3TET C46 91 2.282 2.388 2.227 - 3TET C47 92 2.164 2.414 2.155 - 3TET C48 93 2.042 2.449 2.215 - 3TET C49 94 2.042 2.481 2.353 - 3TET C50 95 1.920 2.543 2.411 - 3TET C51 96 1.865 2.493 2.540 - 3TET C52 97 1.742 2.554 2.584 - 3TET C53 98 1.677 2.655 2.514 - 3TET O6 99 1.561 2.700 2.579 - 3TET C54 100 1.480 2.788 2.507 - 3TET C55 101 1.743 2.708 2.399 - 3TET C56 102 1.863 2.647 2.350 - 3TET C57 103 1.927 2.388 2.617 - 3TET C58 104 1.950 2.412 2.753 - 3TET C59 105 1.984 2.314 2.839 - 3TET C60 106 2.009 2.184 2.793 - 3TET C61 107 2.000 2.162 2.660 - 3TET C62 108 1.957 2.259 2.569 - 3TET C63 109 2.017 2.017 2.608 - 3TET N3 110 2.127 2.019 2.511 - 3TET C64 111 1.888 1.963 2.540 - 3TET C65 112 2.161 2.462 2.421 - 3TET C66 113 2.278 2.417 2.362 - 3TET H39 114 2.155 2.392 2.049 - 3TET H40 115 1.954 2.473 2.156 - 3TET H41 116 1.693 2.534 2.679 - 3TET H42 117 1.536 2.881 2.496 - 3TET H43 118 1.392 2.808 2.569 - 3TET H44 119 1.453 2.742 2.411 - 3TET H45 120 1.701 2.790 2.343 - 3TET H46 121 1.910 2.701 2.268 - 3TET H47 122 1.940 2.512 2.796 - 3TET H48 123 1.998 2.330 2.944 - 3TET H49 124 2.034 2.099 2.856 - 3TET H50 125 1.938 2.237 2.464 - 3TET H51 126 2.043 1.952 2.692 - 3TET H52 127 2.103 2.050 2.417 - 3TET H53 128 1.802 1.971 2.608 - 3TET H54 129 1.895 1.857 2.516 - 3TET H55 130 1.880 2.022 2.448 - 3TET H56 131 2.151 2.488 2.526 - 3TET H57 132 2.360 2.410 2.433 - 4TET C67 133 2.247 1.951 2.523 - 4TET O7 134 2.279 1.908 2.631 - 4TET C68 135 2.335 1.933 2.408 - 4TET C69 136 2.318 1.999 2.289 - 4TET C70 137 2.389 1.965 2.174 - 4TET C71 138 2.495 1.876 2.176 - 4TET C72 139 2.564 1.825 2.056 - 4TET C73 140 2.707 1.813 2.045 - 4TET C74 141 2.756 1.741 1.931 - 4TET C75 142 2.676 1.684 1.833 - 4TET O8 143 2.734 1.611 1.731 - 4TET C76 144 2.647 1.524 1.648 - 4TET C77 145 2.543 1.698 1.843 - 4TET C78 146 2.493 1.772 1.954 - 4TET C79 147 2.796 1.872 2.142 - 4TET C80 148 2.908 1.796 2.188 - 4TET C81 149 2.991 1.846 2.296 - 4TET C82 150 2.973 1.971 2.347 - 4TET C83 151 2.854 2.053 2.305 - 4TET C84 152 2.769 1.998 2.207 - 4TET C85 153 2.829 2.190 2.368 - 4TET N4 154 2.696 2.198 2.423 - 4TET C86 155 2.857 2.305 2.265 - 4TET C87 156 2.515 1.811 2.300 - 4TET C88 157 2.437 1.835 2.417 - 4TET H58 158 2.251 2.084 2.282 - 4TET H59 159 2.366 2.023 2.084 - 4TET H60 160 2.864 1.746 1.919 - 4TET H61 161 2.589 1.586 1.579 - 4TET H62 162 2.589 1.450 1.704 - 4TET H63 163 2.721 1.470 1.587 - 4TET H64 164 2.478 1.663 1.764 - 4TET H65 165 2.384 1.770 1.959 - 4TET H66 166 2.930 1.697 2.151 - 4TET H67 167 3.068 1.784 2.338 - 4TET H68 168 3.034 2.007 2.429 - 4TET H69 169 2.685 2.061 2.183 - 4TET H70 170 2.897 2.196 2.453 - 4TET H71 171 2.625 2.177 2.353 - 4TET H72 172 2.822 2.402 2.302 - 4TET H73 173 2.826 2.288 2.161 - 4TET H74 174 2.965 2.311 2.255 - 4TET H75 175 2.592 1.737 2.316 - 4TET H76 176 2.453 1.783 2.510 - 5CAP C89 177 1.864 1.873 1.536 - 5CAP O9 178 1.733 1.916 1.573 - 5CAP H77 179 1.867 1.766 1.559 - 5CAP H78 180 1.938 1.925 1.598 - 5CAP H79 181 1.891 1.886 1.431 - 6CAP C90 182 2.518 2.127 2.779 - 6CAP C91 183 2.485 2.259 2.705 - 6CAP C92 184 2.518 2.384 2.789 - 6CAP C93 185 2.331 2.262 2.689 - 6CAP O10 186 2.531 2.257 2.573 - 6CAP C94 187 2.666 2.237 2.551 - 6CAP O11 188 2.761 2.257 2.626 - 6CAP H80 189 2.474 2.046 2.718 - 6CAP H81 190 2.476 2.123 2.879 - 6CAP H82 191 2.627 2.113 2.774 - 6CAP H83 192 2.625 2.401 2.801 - 6CAP H84 193 2.465 2.380 2.885 - 6CAP H85 194 2.487 2.475 2.736 - 6CAP H86 195 2.292 2.364 2.680 - 6CAP H87 196 2.305 2.208 2.598 - 6CAP H88 197 2.281 2.218 2.776 - 4.32858 4.32858 4.32858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20000.0 - 197 - 1TET C1 1 1.925 2.484 1.771 - 1TET O1 2 1.960 2.474 1.653 - 1TET C2 3 1.780 2.470 1.806 - 1TET C3 4 1.688 2.434 1.705 - 1TET C4 5 1.558 2.408 1.739 - 1TET C5 6 1.506 2.434 1.869 - 1TET C6 7 1.362 2.420 1.894 - 1TET C7 8 1.309 2.379 2.023 - 1TET C8 9 1.166 2.376 2.040 - 1TET C9 10 1.080 2.408 1.938 - 1TET O2 11 0.946 2.395 1.968 - 1TET C10 12 0.858 2.352 1.864 - 1TET C11 13 1.135 2.449 1.814 - 1TET C12 14 1.273 2.466 1.792 - 1TET C13 15 1.396 2.328 2.133 - 1TET C14 16 1.390 2.393 2.258 - 1TET C15 17 1.461 2.341 2.368 - 1TET C16 18 1.540 2.230 2.357 - 1TET C17 19 1.559 2.172 2.233 - 1TET C18 20 1.484 2.216 2.122 - 1TET C19 21 1.657 2.061 2.215 - 1TET N1 22 1.733 2.069 2.094 - 1TET C20 23 1.583 1.933 2.202 - 1TET C21 24 1.590 2.490 1.958 - 1TET C22 25 1.725 2.505 1.930 - 1TET H1 26 1.727 2.409 1.606 - 1TET H2 27 1.504 2.348 1.664 - 1TET H3 28 1.121 2.348 2.135 - 1TET H4 29 0.790 2.433 1.833 - 1TET H5 30 0.795 2.269 1.896 - 1TET H6 31 0.912 2.308 1.780 - 1TET H7 32 1.070 2.469 1.729 - 1TET H8 33 1.309 2.506 1.699 - 1TET H9 34 1.334 2.486 2.265 - 1TET H10 35 1.454 2.397 2.461 - 1TET H11 36 1.590 2.184 2.441 - 1TET H12 37 1.489 2.166 2.025 - 1TET H13 38 1.725 2.054 2.300 - 1TET H14 39 1.682 2.084 2.007 - 1TET H15 40 1.504 1.927 2.278 - 1TET H16 41 1.640 1.841 2.220 - 1TET H17 42 1.538 1.929 2.102 - 1TET H18 43 1.554 2.508 2.059 - 1TET H19 44 1.789 2.548 2.006 - 2TET C23 45 1.858 2.014 2.076 - 2TET O3 46 1.912 1.969 2.176 - 2TET C24 47 1.921 2.016 1.944 - 2TET C25 48 1.873 2.099 1.837 - 2TET C26 49 1.939 2.095 1.713 - 2TET C27 50 2.048 2.007 1.683 - 2TET C28 51 2.106 1.996 1.541 - 2TET C29 52 2.241 1.983 1.511 - 2TET C30 53 2.281 1.962 1.378 - 2TET C31 54 2.191 1.966 1.266 - 2TET O4 55 2.249 1.956 1.143 - 2TET C32 56 2.155 1.954 1.036 - 2TET C33 57 2.055 1.983 1.302 - 2TET C34 58 2.020 2.001 1.436 - 2TET C35 59 2.348 1.982 1.613 - 2TET C36 60 2.439 1.877 1.613 - 2TET C37 61 2.533 1.868 1.715 - 2TET C38 62 2.544 1.967 1.813 - 2TET C39 63 2.461 2.079 1.807 - 2TET C40 64 2.358 2.083 1.712 - 2TET C41 65 2.476 2.190 1.911 - 2TET N2 66 2.353 2.192 2.001 - 2TET C42 67 2.500 2.330 1.852 - 2TET C43 68 2.084 1.918 1.782 - 2TET C44 69 2.025 1.922 1.911 - 2TET H20 70 1.795 2.172 1.855 - 2TET H21 71 1.906 2.156 1.628 - 2TET H22 72 2.384 1.938 1.358 - 2TET H23 73 2.196 1.920 0.940 - 2TET H24 74 2.126 2.057 1.021 - 2TET H25 75 2.069 1.890 1.058 - 2TET H26 76 1.979 1.984 1.225 - 2TET H27 77 1.915 2.011 1.462 - 2TET H28 78 2.426 1.791 1.549 - 2TET H29 79 2.590 1.775 1.716 - 2TET H30 80 2.617 1.957 1.893 - 2TET H31 81 2.281 2.161 1.708 - 2TET H32 82 2.558 2.160 1.977 - 2TET H33 83 2.267 2.186 1.945 - 2TET H34 84 2.494 2.396 1.939 - 2TET H35 85 2.419 2.355 1.781 - 2TET H36 86 2.596 2.338 1.798 - 2TET H37 87 2.168 1.850 1.768 - 2TET H38 88 2.062 1.857 1.989 - 3TET C45 89 2.346 2.214 2.135 - 3TET O5 90 2.453 2.206 2.197 - 3TET C46 91 2.228 2.265 2.204 - 3TET C47 92 2.108 2.278 2.130 - 3TET C48 93 1.990 2.325 2.192 - 3TET C49 94 1.981 2.340 2.339 - 3TET C50 95 1.865 2.401 2.406 - 3TET C51 96 1.817 2.359 2.530 - 3TET C52 97 1.710 2.428 2.593 - 3TET C53 98 1.657 2.541 2.529 - 3TET O6 99 1.563 2.606 2.604 - 3TET C54 100 1.499 2.724 2.550 - 3TET C55 101 1.696 2.574 2.400 - 3TET C56 102 1.806 2.509 2.339 - 3TET C57 103 1.880 2.245 2.601 - 3TET C58 104 1.951 2.275 2.718 - 3TET C59 105 2.006 2.176 2.797 - 3TET C60 106 1.999 2.042 2.758 - 3TET C61 107 1.943 2.015 2.634 - 3TET C62 108 1.883 2.113 2.559 - 3TET C63 109 1.943 1.875 2.581 - 3TET N3 110 2.028 1.858 2.463 - 3TET C64 111 1.804 1.825 2.544 - 3TET C65 112 2.106 2.326 2.404 - 3TET C66 113 2.222 2.288 2.344 - 3TET H39 114 2.101 2.264 2.023 - 3TET H40 115 1.906 2.346 2.126 - 3TET H41 116 1.668 2.400 2.689 - 3TET H42 117 1.568 2.807 2.538 - 3TET H43 118 1.427 2.765 2.621 - 3TET H44 119 1.444 2.703 2.458 - 3TET H45 120 1.646 2.656 2.349 - 3TET H46 121 1.851 2.555 2.251 - 3TET H47 122 1.968 2.378 2.751 - 3TET H48 123 2.071 2.209 2.878 - 3TET H49 124 2.058 1.972 2.817 - 3TET H50 125 1.828 2.089 2.468 - 3TET H51 126 1.983 1.810 2.660 - 3TET H52 127 2.030 1.931 2.393 - 3TET H53 128 1.806 1.717 2.524 - 3TET H54 129 1.762 1.874 2.457 - 3TET H55 130 1.741 1.840 2.633 - 3TET H56 131 2.111 2.361 2.507 - 3TET H57 132 2.308 2.273 2.409 - 4TET C67 133 2.098 1.740 2.438 - 4TET O7 134 2.068 1.640 2.498 - 4TET C68 135 2.207 1.736 2.342 - 4TET C69 136 2.279 1.855 2.318 - 4TET C70 137 2.389 1.853 2.231 - 4TET C71 138 2.450 1.732 2.187 - 4TET C72 139 2.581 1.726 2.108 - 4TET C73 140 2.693 1.790 2.155 - 4TET C74 141 2.816 1.775 2.088 - 4TET C75 142 2.829 1.697 1.975 - 4TET O8 143 2.945 1.675 1.903 - 4TET C76 144 3.069 1.727 1.952 - 4TET C77 145 2.712 1.640 1.928 - 4TET C78 146 2.590 1.650 1.992 - 4TET C79 147 2.691 1.867 2.289 - 4TET C80 148 2.677 1.798 2.411 - 4TET C81 149 2.686 1.864 2.536 - 4TET C82 150 2.715 2.002 2.538 - 4TET C83 151 2.739 2.071 2.420 - 4TET C84 152 2.734 2.002 2.294 - 4TET C85 153 2.780 2.217 2.424 - 4TET N4 154 2.669 2.297 2.373 - 4TET C86 155 2.912 2.234 2.352 - 4TET C87 156 2.374 1.614 2.212 - 4TET C88 157 2.258 1.616 2.288 - 4TET H58 158 2.247 1.954 2.348 - 4TET H59 159 2.440 1.947 2.212 - 4TET H60 160 2.897 1.838 2.123 - 4TET H61 161 3.089 1.684 2.051 - 4TET H62 162 3.065 1.836 1.962 - 4TET H63 163 3.143 1.697 1.878 - 4TET H64 164 2.710 1.584 1.834 - 4TET H65 165 2.502 1.604 1.948 - 4TET H66 166 2.650 1.693 2.412 - 4TET H67 167 2.681 1.809 2.631 - 4TET H68 168 2.705 2.057 2.632 - 4TET H69 169 2.746 2.056 2.200 - 4TET H70 170 2.796 2.248 2.528 - 4TET H71 171 2.604 2.254 2.307 - 4TET H72 172 2.910 2.223 2.244 - 4TET H73 173 2.985 2.166 2.396 - 4TET H74 174 2.944 2.336 2.378 - 4TET H75 175 2.410 1.521 2.169 - 4TET H76 176 2.216 1.520 2.318 - 5CAP C89 177 2.147 2.503 1.841 - 5CAP O9 178 2.013 2.494 1.876 - 5CAP H77 179 2.209 2.486 1.929 - 5CAP H78 180 2.165 2.600 1.795 - 5CAP H79 181 2.168 2.427 1.765 - 6CAP C90 182 2.725 2.744 2.424 - 6CAP C91 183 2.720 2.628 2.515 - 6CAP C92 184 2.583 2.639 2.586 - 6CAP C93 185 2.834 2.640 2.618 - 6CAP O10 186 2.753 2.498 2.459 - 6CAP C94 187 2.664 2.437 2.382 - 6CAP O11 188 2.561 2.485 2.330 - 6CAP H80 189 2.823 2.756 2.378 - 6CAP H81 190 2.700 2.839 2.473 - 6CAP H82 191 2.657 2.727 2.339 - 6CAP H83 192 2.588 2.717 2.663 - 6CAP H84 193 2.569 2.541 2.633 - 6CAP H85 194 2.499 2.651 2.518 - 6CAP H86 195 2.929 2.622 2.569 - 6CAP H87 196 2.817 2.735 2.670 - 6CAP H88 197 2.826 2.564 2.696 - 4.33939 4.33939 4.33939 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22000.0 - 197 - 1TET C1 1 1.950 2.408 1.726 - 1TET O1 2 2.036 2.391 1.808 - 1TET C2 3 1.816 2.422 1.775 - 1TET C3 4 1.708 2.372 1.696 - 1TET C4 5 1.575 2.377 1.748 - 1TET C5 6 1.543 2.415 1.878 - 1TET C6 7 1.398 2.411 1.922 - 1TET C7 8 1.345 2.363 2.049 - 1TET C8 9 1.206 2.358 2.069 - 1TET C9 10 1.111 2.401 1.972 - 1TET O2 11 0.980 2.397 1.996 - 1TET C10 12 0.892 2.475 1.913 - 1TET C11 13 1.170 2.442 1.852 - 1TET C12 14 1.304 2.455 1.828 - 1TET C13 15 1.433 2.306 2.152 - 1TET C14 16 1.410 2.340 2.289 - 1TET C15 17 1.479 2.295 2.397 - 1TET C16 18 1.579 2.208 2.369 - 1TET C17 19 1.598 2.157 2.233 - 1TET C18 20 1.526 2.207 2.131 - 1TET C19 21 1.709 2.053 2.216 - 1TET N1 22 1.774 2.066 2.091 - 1TET C20 23 1.654 1.912 2.233 - 1TET C21 24 1.651 2.477 1.951 - 1TET C22 25 1.782 2.478 1.903 - 1TET H1 26 1.723 2.321 1.601 - 1TET H2 27 1.502 2.321 1.690 - 1TET H3 28 1.166 2.320 2.162 - 1TET H4 29 0.791 2.468 1.953 - 1TET H5 30 0.882 2.438 1.810 - 1TET H6 31 0.917 2.581 1.904 - 1TET H7 32 1.105 2.468 1.769 - 1TET H8 33 1.340 2.488 1.731 - 1TET H9 34 1.333 2.416 2.305 - 1TET H10 35 1.459 2.331 2.497 - 1TET H11 36 1.645 2.181 2.450 - 1TET H12 37 1.549 2.173 2.030 - 1TET H13 38 1.778 2.064 2.300 - 1TET H14 39 1.715 2.083 2.009 - 1TET H15 40 1.737 1.842 2.246 - 1TET H16 41 1.601 1.889 2.140 - 1TET H17 42 1.578 1.910 2.310 - 1TET H18 43 1.634 2.533 2.042 - 1TET H19 44 1.860 2.524 1.961 - 2TET C23 45 1.906 2.013 2.072 - 2TET O3 46 1.971 1.975 2.166 - 2TET C24 47 1.958 1.979 1.941 - 2TET C25 48 1.897 2.035 1.830 - 2TET C26 49 1.952 2.011 1.700 - 2TET C27 50 2.067 1.940 1.686 - 2TET C28 51 2.132 1.927 1.552 - 2TET C29 52 2.274 1.940 1.534 - 2TET C30 53 2.325 1.912 1.408 - 2TET C31 54 2.246 1.880 1.299 - 2TET O4 55 2.293 1.853 1.165 - 2TET C32 56 2.427 1.891 1.139 - 2TET C33 57 2.113 1.863 1.319 - 2TET C34 58 2.056 1.883 1.446 - 2TET C35 59 2.373 1.989 1.638 - 2TET C36 60 2.504 1.923 1.645 - 2TET C37 61 2.610 1.971 1.728 - 2TET C38 62 2.579 2.083 1.808 - 2TET C39 63 2.452 2.146 1.811 - 2TET C40 64 2.351 2.092 1.726 - 2TET C41 65 2.432 2.265 1.895 - 2TET N2 66 2.314 2.272 1.973 - 2TET C42 67 2.425 2.395 1.810 - 2TET C43 68 2.131 1.884 1.802 - 2TET C44 69 2.072 1.899 1.927 - 2TET H20 70 1.822 2.113 1.839 - 2TET H21 71 1.898 2.055 1.616 - 2TET H22 72 2.431 1.926 1.392 - 2TET H23 73 2.445 1.879 1.032 - 2TET H24 74 2.499 1.838 1.202 - 2TET H25 75 2.443 2.000 1.146 - 2TET H26 76 2.047 1.833 1.239 - 2TET H27 77 1.950 1.857 1.450 - 2TET H28 78 2.523 1.834 1.587 - 2TET H29 79 2.713 1.940 1.709 - 2TET H30 80 2.667 2.129 1.853 - 2TET H31 81 2.257 2.145 1.724 - 2TET H32 82 2.518 2.284 1.961 - 2TET H33 83 2.223 2.284 1.925 - 2TET H34 84 2.374 2.481 1.857 - 2TET H35 85 2.374 2.373 1.716 - 2TET H36 86 2.522 2.439 1.790 - 2TET H37 87 2.218 1.825 1.778 - 2TET H38 88 2.114 1.849 2.014 - 3TET C45 89 2.312 2.293 2.112 - 3TET O5 90 2.421 2.296 2.174 - 3TET C46 91 2.187 2.314 2.180 - 3TET C47 92 2.060 2.296 2.125 - 3TET C48 93 1.942 2.339 2.194 - 3TET C49 94 1.949 2.387 2.322 - 3TET C50 95 1.826 2.440 2.393 - 3TET C51 96 1.797 2.425 2.531 - 3TET C52 97 1.685 2.492 2.586 - 3TET C53 98 1.608 2.580 2.504 - 3TET O6 99 1.495 2.650 2.544 - 3TET C54 100 1.474 2.682 2.677 - 3TET C55 101 1.642 2.597 2.368 - 3TET C56 102 1.749 2.529 2.319 - 3TET C57 103 1.874 2.331 2.627 - 3TET C58 104 1.902 2.375 2.762 - 3TET C59 105 1.976 2.283 2.839 - 3TET C60 106 2.008 2.160 2.791 - 3TET C61 107 1.982 2.123 2.661 - 3TET C62 108 1.914 2.207 2.579 - 3TET C63 109 2.015 1.987 2.612 - 3TET N3 110 2.112 1.989 2.507 - 3TET C64 111 1.884 1.913 2.575 - 3TET C65 112 2.070 2.403 2.383 - 3TET C66 113 2.188 2.373 2.310 - 3TET H39 114 2.053 2.253 2.025 - 3TET H40 115 1.849 2.324 2.141 - 3TET H41 116 1.666 2.479 2.693 - 3TET H42 117 1.573 2.717 2.710 - 3TET H43 118 1.432 2.597 2.731 - 3TET H44 119 1.400 2.763 2.680 - 3TET H45 120 1.597 2.671 2.302 - 3TET H46 121 1.776 2.540 2.213 - 3TET H47 122 1.879 2.474 2.799 - 3TET H48 123 2.003 2.314 2.939 - 3TET H49 124 2.055 2.094 2.863 - 3TET H50 125 1.883 2.179 2.478 - 3TET H51 126 2.063 1.932 2.693 - 3TET H52 127 2.079 1.973 2.412 - 3TET H53 128 1.924 1.811 2.560 - 3TET H54 129 1.844 1.952 2.482 - 3TET H55 130 1.814 1.911 2.659 - 3TET H56 131 2.086 2.444 2.483 - 3TET H57 132 2.285 2.393 2.354 - 4TET C67 133 2.249 1.976 2.521 - 4TET O7 134 2.293 1.975 2.635 - 4TET C68 135 2.334 1.959 2.409 - 4TET C69 136 2.294 1.986 2.280 - 4TET C70 137 2.364 1.938 2.168 - 4TET C71 138 2.489 1.879 2.191 - 4TET C72 139 2.572 1.832 2.080 - 4TET C73 140 2.717 1.846 2.080 - 4TET C74 141 2.787 1.780 1.978 - 4TET C75 142 2.728 1.687 1.893 - 4TET O8 143 2.810 1.610 1.813 - 4TET C76 144 2.753 1.509 1.728 - 4TET C77 145 2.594 1.674 1.897 - 4TET C78 146 2.513 1.748 1.981 - 4TET C79 147 2.793 1.939 2.162 - 4TET C80 148 2.911 1.890 2.226 - 4TET C81 149 2.989 1.978 2.309 - 4TET C82 150 2.945 2.108 2.334 - 4TET C83 151 2.829 2.157 2.268 - 4TET C84 152 2.754 2.075 2.179 - 4TET C85 153 2.770 2.291 2.304 - 4TET N4 154 2.643 2.273 2.373 - 4TET C86 155 2.742 2.365 2.171 - 4TET C87 156 2.537 1.860 2.325 - 4TET C88 157 2.465 1.901 2.434 - 4TET H58 158 2.200 2.039 2.269 - 4TET H59 159 2.337 1.961 2.065 - 4TET H60 160 2.894 1.796 1.965 - 4TET H61 161 2.681 1.459 1.794 - 4TET H62 162 2.831 1.436 1.701 - 4TET H63 163 2.704 1.556 1.643 - 4TET H64 164 2.544 1.602 1.832 - 4TET H65 165 2.406 1.733 1.987 - 4TET H66 166 2.947 1.788 2.214 - 4TET H67 167 3.075 1.949 2.369 - 4TET H68 168 2.997 2.165 2.410 - 4TET H69 169 2.667 2.110 2.124 - 4TET H70 170 2.846 2.351 2.357 - 4TET H71 171 2.563 2.262 2.311 - 4TET H72 172 2.745 2.475 2.173 - 4TET H73 173 2.649 2.332 2.125 - 4TET H74 174 2.821 2.337 2.102 - 4TET H75 175 2.636 1.819 2.341 - 4TET H76 176 2.499 1.882 2.536 - 5CAP C89 177 2.092 2.354 1.550 - 5CAP O9 178 1.970 2.405 1.593 - 5CAP H77 179 2.096 2.247 1.577 - 5CAP H78 180 2.180 2.405 1.590 - 5CAP H79 181 2.097 2.358 1.441 - 6CAP C90 182 2.512 2.241 2.801 - 6CAP C91 183 2.481 2.340 2.700 - 6CAP C92 184 2.554 2.475 2.732 - 6CAP C93 185 2.333 2.372 2.702 - 6CAP O10 186 2.508 2.294 2.564 - 6CAP C94 187 2.631 2.296 2.510 - 6CAP O11 188 2.733 2.296 2.571 - 6CAP H80 189 2.487 2.279 2.901 - 6CAP H81 190 2.619 2.217 2.804 - 6CAP H82 191 2.454 2.151 2.783 - 6CAP H83 192 2.662 2.470 2.747 - 6CAP H84 193 2.502 2.529 2.811 - 6CAP H85 194 2.541 2.538 2.644 - 6CAP H86 195 2.277 2.376 2.795 - 6CAP H87 196 2.311 2.462 2.644 - 6CAP H88 197 2.288 2.284 2.655 - 4.31733 4.31733 4.31733 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26000.0 - 197 - 1TET C1 1 1.821 2.456 1.490 - 1TET O1 2 1.919 2.392 1.530 - 1TET C2 3 1.743 2.518 1.593 - 1TET C3 4 1.606 2.545 1.571 - 1TET C4 5 1.527 2.612 1.677 - 1TET C5 6 1.588 2.655 1.796 - 1TET C6 7 1.511 2.728 1.893 - 1TET C7 8 1.527 2.723 2.034 - 1TET C8 9 1.459 2.810 2.121 - 1TET C9 10 1.372 2.905 2.068 - 1TET O2 11 1.314 2.985 2.167 - 1TET C10 12 1.212 3.084 2.128 - 1TET C11 13 1.354 2.921 1.929 - 1TET C12 14 1.424 2.830 1.848 - 1TET C13 15 1.606 2.622 2.099 - 1TET C14 16 1.714 2.650 2.182 - 1TET C15 17 1.791 2.555 2.246 - 1TET C16 18 1.773 2.420 2.224 - 1TET C17 19 1.668 2.385 2.133 - 1TET C18 20 1.588 2.485 2.069 - 1TET C19 21 1.648 2.236 2.119 - 1TET N1 22 1.725 2.188 2.002 - 1TET C20 23 1.498 2.200 2.101 - 1TET C21 24 1.724 2.621 1.805 - 1TET C22 25 1.805 2.559 1.712 - 1TET H1 26 1.561 2.501 1.483 - 1TET H2 27 1.425 2.635 1.649 - 1TET H3 28 1.485 2.798 2.226 - 1TET H4 29 1.127 3.031 2.085 - 1TET H5 30 1.256 3.149 2.051 - 1TET H6 31 1.176 3.150 2.208 - 1TET H7 32 1.297 3.001 1.884 - 1TET H8 33 1.419 2.852 1.742 - 1TET H9 34 1.730 2.752 2.217 - 1TET H10 35 1.870 2.591 2.311 - 1TET H11 36 1.830 2.342 2.271 - 1TET H12 37 1.507 2.453 2.004 - 1TET H13 38 1.692 2.188 2.207 - 1TET H14 39 1.777 2.257 1.949 - 1TET H15 40 1.434 2.244 2.180 - 1TET H16 41 1.483 2.092 2.104 - 1TET H17 42 1.457 2.234 2.005 - 1TET H18 43 1.780 2.649 1.894 - 1TET H19 44 1.908 2.540 1.741 - 2TET C23 45 1.755 2.059 1.978 - 2TET O3 46 1.719 1.969 2.059 - 2TET C24 47 1.845 2.011 1.866 - 2TET C25 48 1.874 2.097 1.757 - 2TET C26 49 1.955 2.052 1.652 - 2TET C27 50 2.015 1.928 1.652 - 2TET C28 51 2.093 1.876 1.537 - 2TET C29 52 2.228 1.826 1.550 - 2TET C30 53 2.293 1.795 1.430 - 2TET C31 54 2.231 1.801 1.305 - 2TET O4 55 2.302 1.781 1.190 - 2TET C32 56 2.388 1.668 1.181 - 2TET C33 57 2.096 1.836 1.295 - 2TET C34 58 2.033 1.884 1.410 - 2TET C35 59 2.308 1.810 1.676 - 2TET C36 60 2.384 1.694 1.688 - 2TET C37 61 2.465 1.679 1.800 - 2TET C38 62 2.467 1.780 1.898 - 2TET C39 63 2.394 1.903 1.883 - 2TET C40 64 2.315 1.918 1.768 - 2TET C41 65 2.401 2.006 1.989 - 2TET N2 66 2.284 2.003 2.078 - 2TET C42 67 2.411 2.146 1.932 - 2TET C43 68 1.984 1.848 1.760 - 2TET C44 69 1.906 1.885 1.862 - 2TET H20 70 1.829 2.196 1.755 - 2TET H21 71 1.974 2.130 1.578 - 2TET H22 72 2.398 1.772 1.445 - 2TET H23 73 2.460 1.676 1.098 - 2TET H24 74 2.331 1.575 1.169 - 2TET H25 75 2.450 1.648 1.269 - 2TET H26 76 2.040 1.840 1.201 - 2TET H27 77 1.931 1.916 1.397 - 2TET H28 78 2.379 1.614 1.616 - 2TET H29 79 2.514 1.584 1.824 - 2TET H30 80 2.531 1.752 1.981 - 2TET H31 81 2.260 2.009 1.747 - 2TET H32 82 2.495 2.001 2.045 - 2TET H33 83 2.221 1.924 2.062 - 2TET H34 84 2.498 2.161 1.868 - 2TET H35 85 2.430 2.219 2.011 - 2TET H36 86 2.323 2.167 1.871 - 2TET H37 87 2.008 1.742 1.754 - 2TET H38 88 1.895 1.804 1.933 - 3TET C45 89 2.261 2.072 2.192 - 3TET O5 90 2.346 2.155 2.229 - 3TET C46 91 2.132 2.058 2.272 - 3TET C47 92 2.038 1.956 2.238 - 3TET C48 93 1.920 1.946 2.311 - 3TET C49 94 1.880 2.039 2.406 - 3TET C50 95 1.755 2.023 2.478 - 3TET C51 96 1.751 2.025 2.621 - 3TET C52 97 1.628 2.029 2.693 - 3TET C53 98 1.511 2.026 2.626 - 3TET O6 99 1.401 2.034 2.705 - 3TET C54 100 1.281 1.975 2.671 - 3TET C55 101 1.510 2.005 2.484 - 3TET C56 102 1.626 2.006 2.415 - 3TET C57 103 1.874 2.020 2.693 - 3TET C58 104 1.900 2.116 2.792 - 3TET C59 105 2.015 2.121 2.865 - 3TET C60 106 2.114 2.021 2.850 - 3TET C61 107 2.089 1.916 2.758 - 3TET C62 108 1.971 1.918 2.673 - 3TET C63 109 2.181 1.794 2.764 - 3TET N3 110 2.255 1.780 2.635 - 3TET C64 111 2.098 1.669 2.808 - 3TET C65 112 1.964 2.142 2.428 - 3TET C66 113 2.089 2.159 2.365 - 3TET H39 114 2.048 1.883 2.158 - 3TET H40 115 1.851 1.864 2.296 - 3TET H41 116 1.636 2.038 2.801 - 3TET H42 117 1.239 2.011 2.575 - 3TET H43 118 1.208 2.006 2.747 - 3TET H44 119 1.277 1.867 2.668 - 3TET H45 120 1.419 1.985 2.430 - 3TET H46 121 1.620 1.993 2.307 - 3TET H47 122 1.822 2.189 2.811 - 3TET H48 123 2.034 2.197 2.939 - 3TET H49 124 2.200 2.014 2.916 - 3TET H50 125 1.956 1.837 2.603 - 3TET H51 126 2.257 1.809 2.842 - 3TET H52 127 2.241 1.856 2.568 - 3TET H53 128 2.038 1.639 2.723 - 3TET H54 129 2.036 1.688 2.896 - 3TET H55 130 2.162 1.583 2.833 - 3TET H56 131 1.950 2.211 2.510 - 3TET H57 132 2.153 2.243 2.393 - 4TET C67 133 2.372 1.703 2.623 - 4TET O7 134 2.385 1.622 2.717 - 4TET C68 135 2.468 1.725 2.515 - 4TET C69 136 2.445 1.830 2.423 - 4TET C70 137 2.533 1.848 2.317 - 4TET C71 138 2.650 1.766 2.308 - 4TET C72 139 2.744 1.797 2.202 - 4TET C73 140 2.775 1.933 2.156 - 4TET C74 141 2.855 1.955 2.038 - 4TET C75 142 2.892 1.847 1.954 - 4TET O8 143 2.970 1.867 1.844 - 4TET C76 144 3.064 1.972 1.841 - 4TET C77 145 2.865 1.721 1.999 - 4TET C78 146 2.797 1.690 2.121 - 4TET C79 147 2.746 2.043 2.244 - 4TET C80 148 2.771 2.029 2.386 - 4TET C81 149 2.746 2.135 2.471 - 4TET C82 150 2.697 2.251 2.416 - 4TET C83 151 2.670 2.270 2.280 - 4TET C84 152 2.698 2.167 2.196 - 4TET C85 153 2.626 2.406 2.238 - 4TET N4 154 2.485 2.403 2.253 - 4TET C86 155 2.662 2.446 2.093 - 4TET C87 156 2.672 1.666 2.403 - 4TET C88 157 2.584 1.644 2.503 - 4TET H58 158 2.353 1.889 2.428 - 4TET H59 159 2.511 1.928 2.248 - 4TET H60 160 2.889 2.057 2.019 - 4TET H61 161 3.101 2.004 1.939 - 4TET H62 162 3.017 2.060 1.795 - 4TET H63 163 3.143 1.947 1.768 - 4TET H64 164 2.897 1.631 1.947 - 4TET H65 165 2.780 1.586 2.149 - 4TET H66 166 2.798 1.933 2.430 - 4TET H67 167 2.773 2.128 2.576 - 4TET H68 168 2.686 2.337 2.482 - 4TET H69 169 2.674 2.177 2.091 - 4TET H70 170 2.667 2.476 2.312 - 4TET H71 171 2.435 2.315 2.237 - 4TET H72 172 2.614 2.378 2.022 - 4TET H73 173 2.767 2.455 2.064 - 4TET H74 174 2.607 2.540 2.079 - 4TET H75 175 2.760 1.603 2.409 - 4TET H76 176 2.600 1.563 2.572 - 5CAP C89 177 1.855 2.385 1.263 - 5CAP O9 178 1.771 2.451 1.359 - 5CAP H77 179 1.961 2.414 1.269 - 5CAP H78 180 1.806 2.401 1.167 - 5CAP H79 181 1.864 2.277 1.281 - 6CAP C90 182 2.343 2.672 2.567 - 6CAP C91 183 2.400 2.720 2.434 - 6CAP C92 184 2.483 2.836 2.450 - 6CAP C93 185 2.277 2.764 2.358 - 6CAP O10 186 2.475 2.620 2.360 - 6CAP C94 187 2.414 2.497 2.326 - 6CAP O11 188 2.303 2.466 2.346 - 6CAP H80 189 2.259 2.602 2.560 - 6CAP H81 190 2.310 2.757 2.625 - 6CAP H82 191 2.425 2.618 2.616 - 6CAP H83 192 2.433 2.917 2.502 - 6CAP H84 193 2.517 2.879 2.357 - 6CAP H85 194 2.571 2.800 2.506 - 6CAP H86 195 2.217 2.838 2.412 - 6CAP H87 196 2.308 2.806 2.262 - 6CAP H88 197 2.208 2.685 2.331 - 4.31728 4.31728 4.31728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30000.0 - 197 - 1TET C1 1 1.923 2.436 1.733 - 1TET O1 2 2.003 2.446 1.822 - 1TET C2 3 1.781 2.404 1.773 - 1TET C3 4 1.692 2.326 1.696 - 1TET C4 5 1.564 2.306 1.734 - 1TET C5 6 1.511 2.356 1.860 - 1TET C6 7 1.374 2.320 1.897 - 1TET C7 8 1.341 2.288 2.030 - 1TET C8 9 1.204 2.261 2.057 - 1TET C9 10 1.106 2.263 1.963 - 1TET O2 11 0.975 2.245 2.010 - 1TET C10 12 0.870 2.310 1.943 - 1TET C11 13 1.141 2.293 1.832 - 1TET C12 14 1.274 2.325 1.798 - 1TET C13 15 1.434 2.275 2.144 - 1TET C14 16 1.422 2.365 2.248 - 1TET C15 17 1.518 2.363 2.353 - 1TET C16 18 1.619 2.271 2.351 - 1TET C17 19 1.630 2.180 2.239 - 1TET C18 20 1.537 2.181 2.138 - 1TET C19 21 1.743 2.084 2.245 - 1TET N1 22 1.803 2.077 2.113 - 1TET C20 23 1.698 1.949 2.294 - 1TET C21 24 1.603 2.425 1.934 - 1TET C22 25 1.733 2.447 1.898 - 1TET H1 26 1.719 2.285 1.599 - 1TET H2 27 1.498 2.250 1.666 - 1TET H3 28 1.172 2.241 2.159 - 1TET H4 29 0.863 2.301 1.834 - 1TET H5 30 0.867 2.415 1.973 - 1TET H6 31 0.776 2.274 1.987 - 1TET H7 32 1.068 2.295 1.751 - 1TET H8 33 1.294 2.353 1.696 - 1TET H9 34 1.339 2.435 2.248 - 1TET H10 35 1.513 2.442 2.427 - 1TET H11 36 1.684 2.265 2.438 - 1TET H12 37 1.536 2.112 2.056 - 1TET H13 38 1.814 2.130 2.315 - 1TET H14 39 1.740 2.097 2.034 - 1TET H15 40 1.617 1.906 2.233 - 1TET H16 41 1.648 1.960 2.391 - 1TET H17 42 1.780 1.878 2.301 - 1TET H18 43 1.564 2.466 2.028 - 1TET H19 44 1.805 2.497 1.961 - 2TET C23 45 1.928 2.022 2.084 - 2TET O3 46 2.003 1.998 2.179 - 2TET C24 47 1.978 2.012 1.943 - 2TET C25 48 1.899 2.063 1.836 - 2TET C26 49 1.958 2.053 1.710 - 2TET C27 50 2.085 1.987 1.680 - 2TET C28 51 2.139 1.986 1.544 - 2TET C29 52 2.278 1.999 1.514 - 2TET C30 53 2.328 1.987 1.380 - 2TET C31 54 2.244 1.955 1.278 - 2TET O4 55 2.278 1.934 1.147 - 2TET C32 56 2.422 1.946 1.118 - 2TET C33 57 2.107 1.946 1.310 - 2TET C34 58 2.051 1.965 1.433 - 2TET C35 59 2.381 2.031 1.616 - 2TET C36 60 2.498 1.948 1.632 - 2TET C37 61 2.593 1.983 1.725 - 2TET C38 62 2.566 2.089 1.809 - 2TET C39 63 2.448 2.167 1.803 - 2TET C40 64 2.352 2.133 1.707 - 2TET C41 65 2.430 2.291 1.881 - 2TET N2 66 2.307 2.297 1.955 - 2TET C42 67 2.431 2.413 1.792 - 2TET C43 68 2.155 1.935 1.790 - 2TET C44 69 2.108 1.954 1.923 - 2TET H20 70 1.808 2.119 1.851 - 2TET H21 71 1.903 2.103 1.631 - 2TET H22 72 2.435 2.004 1.371 - 2TET H23 73 2.442 1.916 1.015 - 2TET H24 74 2.481 1.876 1.179 - 2TET H25 75 2.451 2.050 1.132 - 2TET H26 76 2.033 1.926 1.233 - 2TET H27 77 1.944 1.956 1.448 - 2TET H28 78 2.524 1.861 1.573 - 2TET H29 79 2.676 1.916 1.744 - 2TET H30 80 2.650 2.121 1.869 - 2TET H31 81 2.262 2.191 1.693 - 2TET H32 82 2.519 2.309 1.943 - 2TET H33 83 2.228 2.348 1.915 - 2TET H34 84 2.346 2.417 1.722 - 2TET H35 85 2.523 2.424 1.734 - 2TET H36 86 2.427 2.497 1.863 - 2TET H37 87 2.248 1.880 1.780 - 2TET H38 88 2.168 1.920 2.006 - 3TET C45 89 2.292 2.273 2.088 - 3TET O5 90 2.379 2.215 2.145 - 3TET C46 91 2.182 2.323 2.165 - 3TET C47 92 2.054 2.315 2.121 - 3TET C48 93 1.948 2.360 2.203 - 3TET C49 94 1.980 2.417 2.326 - 3TET C50 95 1.873 2.485 2.398 - 3TET C51 96 1.858 2.480 2.539 - 3TET C52 97 1.757 2.559 2.599 - 3TET C53 98 1.678 2.641 2.519 - 3TET O6 99 1.578 2.717 2.586 - 3TET C54 100 1.473 2.768 2.500 - 3TET C55 101 1.699 2.652 2.381 - 3TET C56 102 1.795 2.571 2.321 - 3TET C57 103 1.944 2.395 2.630 - 3TET C58 104 2.000 2.446 2.745 - 3TET C59 105 2.081 2.362 2.818 - 3TET C60 106 2.089 2.227 2.779 - 3TET C61 107 2.019 2.167 2.677 - 3TET C62 108 1.950 2.256 2.596 - 3TET C63 109 2.036 2.015 2.645 - 3TET N3 110 2.123 2.002 2.531 - 3TET C64 111 1.906 1.940 2.610 - 3TET C65 112 2.106 2.420 2.372 - 3TET C66 113 2.211 2.371 2.295 - 3TET H39 114 2.036 2.269 2.025 - 3TET H40 115 1.844 2.348 2.177 - 3TET H41 116 1.734 2.556 2.704 - 3TET H42 117 1.505 2.860 2.450 - 3TET H43 118 1.383 2.795 2.556 - 3TET H44 119 1.452 2.698 2.418 - 3TET H45 120 1.655 2.728 2.317 - 3TET H46 121 1.816 2.582 2.216 - 3TET H47 122 1.988 2.548 2.781 - 3TET H48 123 2.142 2.400 2.899 - 3TET H49 124 2.155 2.161 2.835 - 3TET H50 125 1.897 2.221 2.508 - 3TET H51 126 2.082 1.970 2.733 - 3TET H52 127 2.149 2.085 2.477 - 3TET H53 128 1.935 1.835 2.603 - 3TET H54 129 1.883 1.975 2.509 - 3TET H55 130 1.818 1.947 2.673 - 3TET H56 131 2.133 2.476 2.462 - 3TET H57 132 2.311 2.381 2.333 - 4TET C67 133 2.224 1.902 2.529 - 4TET O7 134 2.230 1.819 2.617 - 4TET C68 135 2.308 1.867 2.410 - 4TET C69 136 2.300 1.941 2.290 - 4TET C70 137 2.381 1.924 2.177 - 4TET C71 138 2.476 1.821 2.188 - 4TET C72 139 2.556 1.782 2.076 - 4TET C73 140 2.696 1.791 2.078 - 4TET C74 141 2.770 1.738 1.976 - 4TET C75 142 2.710 1.681 1.865 - 4TET O8 143 2.789 1.645 1.765 - 4TET C76 144 2.732 1.592 1.642 - 4TET C77 145 2.566 1.678 1.858 - 4TET C78 146 2.491 1.728 1.964 - 4TET C79 147 2.768 1.846 2.188 - 4TET C80 148 2.876 1.783 2.257 - 4TET C81 149 2.941 1.849 2.361 - 4TET C82 150 2.892 1.974 2.403 - 4TET C83 151 2.779 2.035 2.351 - 4TET C84 152 2.725 1.969 2.235 - 4TET C85 153 2.720 2.166 2.402 - 4TET N4 154 2.573 2.151 2.433 - 4TET C86 155 2.742 2.282 2.307 - 4TET C87 156 2.484 1.740 2.304 - 4TET C88 157 2.401 1.768 2.415 - 4TET H58 158 2.235 2.027 2.277 - 4TET H59 159 2.384 1.977 2.083 - 4TET H60 160 2.879 1.747 1.982 - 4TET H61 161 2.655 1.661 1.607 - 4TET H62 162 2.695 1.491 1.666 - 4TET H63 163 2.804 1.593 1.558 - 4TET H64 164 2.518 1.636 1.770 - 4TET H65 165 2.384 1.715 1.957 - 4TET H66 166 2.917 1.687 2.231 - 4TET H67 167 3.023 1.798 2.409 - 4TET H68 168 2.941 2.030 2.482 - 4TET H69 169 2.640 2.020 2.190 - 4TET H70 170 2.770 2.191 2.498 - 4TET H71 171 2.520 2.097 2.366 - 4TET H72 172 2.851 2.292 2.303 - 4TET H73 173 2.692 2.376 2.336 - 4TET H74 174 2.703 2.255 2.208 - 4TET H75 175 2.558 1.661 2.307 - 4TET H76 176 2.417 1.708 2.505 - 5CAP C89 177 2.089 2.431 1.573 - 5CAP O9 178 1.950 2.428 1.597 - 5CAP H77 179 2.142 2.345 1.615 - 5CAP H78 180 2.136 2.525 1.603 - 5CAP H79 181 2.103 2.422 1.465 - 6CAP C90 182 2.596 2.466 2.768 - 6CAP C91 183 2.492 2.375 2.706 - 6CAP C92 184 2.385 2.475 2.651 - 6CAP C93 185 2.427 2.289 2.813 - 6CAP O10 186 2.564 2.308 2.595 - 6CAP C94 187 2.494 2.216 2.524 - 6CAP O11 188 2.378 2.185 2.541 - 6CAP H80 189 2.676 2.411 2.820 - 6CAP H81 190 2.548 2.538 2.836 - 6CAP H82 191 2.647 2.525 2.690 - 6CAP H83 192 2.317 2.426 2.580 - 6CAP H84 193 2.431 2.548 2.584 - 6CAP H85 194 2.340 2.519 2.741 - 6CAP H86 195 2.499 2.223 2.864 - 6CAP H87 196 2.382 2.355 2.887 - 6CAP H88 197 2.351 2.220 2.774 - 4.32016 4.32016 4.32016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48000.0 - 197 - 1TET C1 1 1.643 2.839 1.900 - 1TET O1 2 1.596 2.949 1.873 - 1TET C2 3 1.563 2.723 1.878 - 1TET C3 4 1.626 2.595 1.880 - 1TET C4 5 1.551 2.481 1.855 - 1TET C5 6 1.409 2.487 1.835 - 1TET C6 7 1.333 2.360 1.826 - 1TET C7 8 1.343 2.255 1.919 - 1TET C8 9 1.279 2.137 1.883 - 1TET C9 10 1.207 2.122 1.766 - 1TET O2 11 1.125 2.018 1.736 - 1TET C10 12 1.091 1.928 1.842 - 1TET C11 13 1.212 2.220 1.667 - 1TET C12 14 1.277 2.340 1.697 - 1TET C13 15 1.404 2.267 2.053 - 1TET C14 16 1.372 2.371 2.147 - 1TET C15 17 1.443 2.383 2.273 - 1TET C16 18 1.542 2.284 2.301 - 1TET C17 19 1.580 2.185 2.211 - 1TET C18 20 1.502 2.169 2.090 - 1TET C19 21 1.699 2.092 2.239 - 1TET N1 22 1.778 2.083 2.118 - 1TET C20 23 1.646 1.955 2.269 - 1TET C21 24 1.351 2.618 1.825 - 1TET C22 25 1.426 2.732 1.840 - 1TET H1 26 1.733 2.578 1.886 - 1TET H2 27 1.598 2.383 1.857 - 1TET H3 28 1.285 2.053 1.952 - 1TET H4 29 1.165 1.849 1.855 - 1TET H5 30 0.995 1.885 1.812 - 1TET H6 31 1.069 1.970 1.940 - 1TET H7 32 1.161 2.207 1.573 - 1TET H8 33 1.278 2.414 1.617 - 1TET H9 34 1.297 2.445 2.120 - 1TET H10 35 1.424 2.464 2.343 - 1TET H11 36 1.608 2.282 2.388 - 1TET H12 37 1.529 2.095 2.015 - 1TET H13 38 1.759 2.127 2.323 - 1TET H14 39 1.723 2.071 2.033 - 1TET H15 40 1.735 1.895 2.291 - 1TET H16 41 1.594 1.918 2.181 - 1TET H17 42 1.574 1.943 2.351 - 1TET H18 43 1.244 2.630 1.815 - 1TET H19 44 1.376 2.828 1.837 - 2TET C23 45 1.908 2.044 2.109 - 2TET O3 46 1.975 2.008 2.210 - 2TET C24 47 1.972 2.016 1.977 - 2TET C25 48 1.943 2.111 1.876 - 2TET C26 49 2.001 2.094 1.750 - 2TET C27 50 2.091 1.987 1.727 - 2TET C28 51 2.149 1.975 1.588 - 2TET C29 52 2.282 1.963 1.552 - 2TET C30 53 2.319 1.940 1.417 - 2TET C31 54 2.224 1.939 1.316 - 2TET O4 55 2.270 1.907 1.184 - 2TET C32 56 2.178 1.901 1.078 - 2TET C33 57 2.091 1.958 1.350 - 2TET C34 58 2.050 1.978 1.484 - 2TET C35 59 2.388 1.960 1.654 - 2TET C36 60 2.487 1.864 1.650 - 2TET C37 61 2.602 1.870 1.731 - 2TET C38 62 2.618 1.979 1.817 - 2TET C39 63 2.526 2.083 1.814 - 2TET C40 64 2.407 2.070 1.734 - 2TET C41 65 2.540 2.198 1.911 - 2TET N2 66 2.411 2.236 1.970 - 2TET C42 67 2.594 2.320 1.832 - 2TET C43 68 2.120 1.894 1.829 - 2TET C44 69 2.056 1.906 1.954 - 2TET H20 70 1.872 2.191 1.894 - 2TET H21 71 1.979 2.169 1.677 - 2TET H22 72 2.420 1.910 1.389 - 2TET H23 73 2.214 1.857 0.985 - 2TET H24 74 2.143 2.003 1.060 - 2TET H25 75 2.096 1.837 1.113 - 2TET H26 76 2.018 1.967 1.270 - 2TET H27 77 1.943 1.979 1.498 - 2TET H28 78 2.474 1.778 1.586 - 2TET H29 79 2.676 1.791 1.728 - 2TET H30 80 2.706 1.974 1.881 - 2TET H31 81 2.337 2.152 1.726 - 2TET H32 82 2.613 2.175 1.989 - 2TET H33 83 2.335 2.255 1.904 - 2TET H34 84 2.525 2.345 1.751 - 2TET H35 85 2.695 2.297 1.797 - 2TET H36 86 2.598 2.410 1.893 - 2TET H37 87 2.187 1.814 1.803 - 2TET H38 88 2.079 1.838 2.035 - 3TET C45 89 2.393 2.253 2.107 - 3TET O5 90 2.494 2.253 2.178 - 3TET C46 91 2.262 2.286 2.163 - 3TET C47 92 2.147 2.290 2.083 - 3TET C48 93 2.030 2.341 2.139 - 3TET C49 94 2.016 2.395 2.268 - 3TET C50 95 1.888 2.455 2.324 - 3TET C51 96 1.847 2.456 2.462 - 3TET C52 97 1.737 2.543 2.503 - 3TET C53 98 1.673 2.621 2.399 - 3TET O6 99 1.577 2.716 2.428 - 3TET C54 100 1.494 2.688 2.538 - 3TET C55 101 1.709 2.614 2.266 - 3TET C56 102 1.806 2.529 2.227 - 3TET C57 103 1.912 2.374 2.567 - 3TET C58 104 1.945 2.427 2.694 - 3TET C59 105 2.003 2.353 2.791 - 3TET C60 106 2.033 2.218 2.771 - 3TET C61 107 1.991 2.160 2.648 - 3TET C62 108 1.938 2.238 2.546 - 3TET C63 109 2.009 2.007 2.625 - 3TET N3 110 2.112 2.000 2.526 - 3TET C64 111 1.882 1.938 2.583 - 3TET C65 112 2.138 2.385 2.349 - 3TET C66 113 2.256 2.327 2.301 - 3TET H39 114 2.146 2.264 1.978 - 3TET H40 115 1.944 2.340 2.073 - 3TET H41 116 1.697 2.553 2.604 - 3TET H42 117 1.402 2.747 2.533 - 3TET H43 118 1.544 2.700 2.634 - 3TET H44 119 1.464 2.582 2.533 - 3TET H45 120 1.655 2.663 2.185 - 3TET H46 121 1.833 2.532 2.122 - 3TET H47 122 1.915 2.526 2.724 - 3TET H48 123 2.037 2.393 2.885 - 3TET H49 124 2.090 2.161 2.845 - 3TET H50 125 1.919 2.199 2.447 - 3TET H51 126 2.035 1.959 2.720 - 3TET H52 127 2.092 2.023 2.429 - 3TET H53 128 1.800 1.952 2.654 - 3TET H54 129 1.900 1.832 2.565 - 3TET H55 130 1.861 1.989 2.488 - 3TET H56 131 2.129 2.408 2.455 - 3TET H57 132 2.335 2.319 2.376 - 4TET C67 133 2.245 1.986 2.556 - 4TET O7 134 2.290 1.977 2.668 - 4TET C68 135 2.336 1.951 2.447 - 4TET C69 136 2.302 1.970 2.311 - 4TET C70 137 2.380 1.919 2.207 - 4TET C71 138 2.499 1.853 2.234 - 4TET C72 139 2.570 1.787 2.128 - 4TET C73 140 2.709 1.775 2.127 - 4TET C74 141 2.767 1.692 2.028 - 4TET C75 142 2.694 1.622 1.929 - 4TET O8 143 2.760 1.558 1.827 - 4TET C76 144 2.695 1.453 1.749 - 4TET C77 145 2.553 1.629 1.938 - 4TET C78 146 2.495 1.711 2.031 - 4TET C79 147 2.805 1.855 2.206 - 4TET C80 148 2.923 1.803 2.261 - 4TET C81 149 3.004 1.880 2.347 - 4TET C82 150 2.980 2.015 2.356 - 4TET C83 151 2.863 2.074 2.307 - 4TET C84 152 2.776 1.992 2.235 - 4TET C85 153 2.847 2.221 2.327 - 4TET N4 154 2.715 2.261 2.374 - 4TET C86 155 2.870 2.291 2.195 - 4TET C87 156 2.539 1.843 2.367 - 4TET C88 157 2.458 1.891 2.469 - 4TET H58 158 2.205 2.016 2.295 - 4TET H59 159 2.337 1.931 2.108 - 4TET H60 160 2.874 1.675 2.023 - 4TET H61 161 2.773 1.406 1.688 - 4TET H62 162 2.613 1.493 1.688 - 4TET H63 163 2.652 1.383 1.822 - 4TET H64 164 2.490 1.576 1.869 - 4TET H65 165 2.387 1.720 2.022 - 4TET H66 166 2.939 1.696 2.254 - 4TET H67 167 3.087 1.836 2.401 - 4TET H68 168 3.049 2.082 2.407 - 4TET H69 169 2.687 2.043 2.197 - 4TET H70 170 2.916 2.262 2.402 - 4TET H71 171 2.638 2.242 2.312 - 4TET H72 172 2.793 2.266 2.121 - 4TET H73 173 2.965 2.263 2.148 - 4TET H74 174 2.868 2.401 2.207 - 4TET H75 175 2.635 1.801 2.397 - 4TET H76 176 2.496 1.878 2.570 - 5CAP C89 177 1.824 2.933 2.024 - 5CAP O9 178 1.769 2.822 1.958 - 5CAP H77 179 1.759 2.973 2.103 - 5CAP H78 180 1.847 3.011 1.952 - 5CAP H79 181 1.921 2.903 2.066 - 6CAP C90 182 2.578 2.474 2.727 - 6CAP C91 183 2.518 2.341 2.666 - 6CAP C92 184 2.368 2.343 2.659 - 6CAP C93 185 2.548 2.222 2.759 - 6CAP O10 186 2.557 2.313 2.530 - 6CAP C94 187 2.684 2.288 2.507 - 6CAP O11 188 2.774 2.287 2.593 - 6CAP H80 189 2.626 2.536 2.650 - 6CAP H81 190 2.654 2.456 2.804 - 6CAP H82 191 2.501 2.531 2.781 - 6CAP H83 192 2.322 2.255 2.615 - 6CAP H84 193 2.343 2.436 2.607 - 6CAP H85 194 2.326 2.352 2.759 - 6CAP H86 195 2.494 2.212 2.852 - 6CAP H87 196 2.536 2.128 2.704 - 6CAP H88 197 2.650 2.220 2.800 - 4.32916 4.32916 4.32916 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50000.0 - 197 - 1TET C1 1 1.454 2.894 1.987 - 1TET O1 2 1.382 2.983 1.998 - 1TET C2 3 1.407 2.757 1.968 - 1TET C3 4 1.497 2.646 1.941 - 1TET C4 5 1.441 2.517 1.926 - 1TET C5 6 1.306 2.495 1.952 - 1TET C6 7 1.259 2.355 1.936 - 1TET C7 8 1.296 2.247 2.017 - 1TET C8 9 1.237 2.118 1.993 - 1TET C9 10 1.138 2.102 1.897 - 1TET O2 11 1.089 1.973 1.877 - 1TET C10 12 1.008 1.951 1.768 - 1TET C11 13 1.095 2.213 1.824 - 1TET C12 14 1.152 2.337 1.844 - 1TET C13 15 1.401 2.258 2.120 - 1TET C14 16 1.392 2.361 2.211 - 1TET C15 17 1.491 2.369 2.316 - 1TET C16 18 1.598 2.278 2.327 - 1TET C17 19 1.603 2.168 2.229 - 1TET C18 20 1.504 2.159 2.133 - 1TET C19 21 1.713 2.069 2.233 - 1TET N1 22 1.779 2.062 2.103 - 1TET C20 23 1.650 1.926 2.251 - 1TET C21 24 1.218 2.602 1.976 - 1TET C22 25 1.266 2.735 1.987 - 1TET H1 26 1.604 2.653 1.928 - 1TET H2 27 1.505 2.430 1.915 - 1TET H3 28 1.284 2.032 2.040 - 1TET H4 29 1.063 1.983 1.679 - 1TET H5 30 0.914 2.006 1.762 - 1TET H6 31 0.977 1.847 1.754 - 1TET H7 32 1.017 2.213 1.749 - 1TET H8 33 1.124 2.420 1.780 - 1TET H9 34 1.309 2.432 2.206 - 1TET H10 35 1.483 2.448 2.390 - 1TET H11 36 1.666 2.276 2.411 - 1TET H12 37 1.499 2.077 2.064 - 1TET H13 38 1.785 2.086 2.313 - 1TET H14 39 1.720 2.085 2.024 - 1TET H15 40 1.579 1.919 2.333 - 1TET H16 41 1.719 1.842 2.253 - 1TET H17 42 1.593 1.899 2.160 - 1TET H18 43 1.112 2.583 1.990 - 1TET H19 44 1.192 2.811 2.009 - 2TET C23 45 1.900 2.000 2.087 - 2TET O3 46 1.967 1.965 2.184 - 2TET C24 47 1.960 1.999 1.950 - 2TET C25 48 1.932 2.103 1.867 - 2TET C26 49 1.980 2.099 1.739 - 2TET C27 50 2.072 2.008 1.693 - 2TET C28 51 2.129 2.019 1.555 - 2TET C29 52 2.266 1.998 1.516 - 2TET C30 53 2.298 2.006 1.379 - 2TET C31 54 2.207 2.036 1.282 - 2TET O4 55 2.239 2.064 1.150 - 2TET C32 56 2.373 2.037 1.098 - 2TET C33 57 2.073 2.041 1.320 - 2TET C34 58 2.039 2.034 1.452 - 2TET C35 59 2.375 1.960 1.612 - 2TET C36 60 2.451 1.848 1.589 - 2TET C37 61 2.561 1.813 1.671 - 2TET C38 62 2.589 1.898 1.781 - 2TET C39 63 2.506 2.008 1.820 - 2TET C40 64 2.393 2.037 1.730 - 2TET C41 65 2.543 2.089 1.943 - 2TET N2 66 2.423 2.148 1.998 - 2TET C42 67 2.646 2.195 1.901 - 2TET C43 68 2.099 1.894 1.777 - 2TET C44 69 2.040 1.894 1.905 - 2TET H20 70 1.871 2.186 1.898 - 2TET H21 71 1.954 2.179 1.670 - 2TET H22 72 2.404 2.003 1.356 - 2TET H23 73 2.376 2.031 0.989 - 2TET H24 74 2.412 1.940 1.130 - 2TET H25 75 2.445 2.111 1.134 - 2TET H26 76 1.992 2.049 1.248 - 2TET H27 77 1.934 2.036 1.480 - 2TET H28 78 2.431 1.789 1.500 - 2TET H29 79 2.627 1.731 1.644 - 2TET H30 80 2.674 1.871 1.844 - 2TET H31 81 2.337 2.128 1.746 - 2TET H32 82 2.591 2.023 2.016 - 2TET H33 83 2.361 2.183 1.925 - 2TET H34 84 2.662 2.269 1.980 - 2TET H35 85 2.604 2.251 1.817 - 2TET H36 86 2.740 2.155 1.864 - 2TET H37 87 2.167 1.817 1.744 - 2TET H38 88 2.058 1.804 1.963 - 3TET C45 89 2.416 2.198 2.125 - 3TET O5 90 2.506 2.185 2.204 - 3TET C46 91 2.292 2.263 2.168 - 3TET C47 92 2.167 2.246 2.095 - 3TET C48 93 2.053 2.318 2.132 - 3TET C49 94 2.049 2.398 2.249 - 3TET C50 95 1.928 2.478 2.288 - 3TET C51 96 1.876 2.479 2.420 - 3TET C52 97 1.766 2.566 2.445 - 3TET C53 98 1.703 2.642 2.343 - 3TET O6 99 1.600 2.723 2.386 - 3TET C54 100 1.513 2.778 2.280 - 3TET C55 101 1.752 2.630 2.217 - 3TET C56 102 1.861 2.546 2.187 - 3TET C57 103 1.932 2.401 2.529 - 3TET C58 104 1.977 2.469 2.650 - 3TET C59 105 2.039 2.393 2.749 - 3TET C60 106 2.066 2.257 2.727 - 3TET C61 107 2.017 2.194 2.616 - 3TET C62 108 1.959 2.263 2.511 - 3TET C63 109 2.031 2.044 2.604 - 3TET N3 110 2.129 1.997 2.503 - 3TET C64 111 1.899 1.978 2.572 - 3TET C65 112 2.168 2.410 2.320 - 3TET C66 113 2.287 2.336 2.284 - 3TET H39 114 2.165 2.188 2.004 - 3TET H40 115 1.962 2.307 2.074 - 3TET H41 116 1.734 2.574 2.548 - 3TET H42 117 1.421 2.815 2.323 - 3TET H43 118 1.490 2.697 2.210 - 3TET H44 119 1.573 2.857 2.232 - 3TET H45 120 1.707 2.693 2.140 - 3TET H46 121 1.898 2.560 2.085 - 3TET H47 122 1.967 2.576 2.664 - 3TET H48 123 2.076 2.440 2.840 - 3TET H49 124 2.124 2.206 2.804 - 3TET H50 125 1.929 2.211 2.420 - 3TET H51 126 2.054 2.002 2.703 - 3TET H52 127 2.097 1.978 2.408 - 3TET H53 128 1.819 2.026 2.629 - 3TET H54 129 1.891 1.873 2.601 - 3TET H55 130 1.880 1.984 2.463 - 3TET H56 131 2.155 2.478 2.404 - 3TET H57 132 2.375 2.345 2.347 - 4TET C67 133 2.258 1.954 2.529 - 4TET O7 134 2.308 1.971 2.641 - 4TET C68 135 2.344 1.882 2.427 - 4TET C69 136 2.313 1.894 2.296 - 4TET C70 137 2.395 1.833 2.196 - 4TET C71 138 2.512 1.763 2.234 - 4TET C72 139 2.601 1.710 2.132 - 4TET C73 140 2.742 1.716 2.135 - 4TET C74 141 2.815 1.664 2.031 - 4TET C75 142 2.754 1.597 1.919 - 4TET O8 143 2.818 1.541 1.808 - 4TET C76 144 2.959 1.512 1.822 - 4TET C77 145 2.617 1.579 1.924 - 4TET C78 146 2.540 1.638 2.025 - 4TET C79 147 2.810 1.799 2.238 - 4TET C80 148 2.914 1.732 2.305 - 4TET C81 149 3.000 1.800 2.393 - 4TET C82 150 2.979 1.941 2.414 - 4TET C83 151 2.876 2.011 2.345 - 4TET C84 152 2.792 1.936 2.261 - 4TET C85 153 2.865 2.158 2.362 - 4TET N4 154 2.727 2.201 2.403 - 4TET C86 155 2.898 2.231 2.239 - 4TET C87 156 2.538 1.748 2.371 - 4TET C88 157 2.454 1.805 2.465 - 4TET H58 158 2.231 1.957 2.261 - 4TET H59 159 2.357 1.838 2.094 - 4TET H60 160 2.924 1.670 2.034 - 4TET H61 161 2.967 1.429 1.893 - 4TET H62 162 3.020 1.595 1.860 - 4TET H63 163 3.010 1.470 1.735 - 4TET H64 164 2.561 1.522 1.851 - 4TET H65 165 2.433 1.622 2.031 - 4TET H66 166 2.918 1.623 2.303 - 4TET H67 167 3.083 1.749 2.443 - 4TET H68 168 3.037 2.001 2.483 - 4TET H69 169 2.714 1.983 2.201 - 4TET H70 170 2.938 2.189 2.438 - 4TET H71 171 2.649 2.181 2.341 - 4TET H72 172 2.832 2.191 2.162 - 4TET H73 173 3.001 2.220 2.202 - 4TET H74 174 2.884 2.340 2.248 - 4TET H75 175 2.622 1.689 2.406 - 4TET H76 176 2.461 1.799 2.573 - 5CAP C89 177 1.638 3.037 2.016 - 5CAP O9 178 1.591 2.907 1.989 - 5CAP H77 179 1.622 3.106 1.932 - 5CAP H78 180 1.744 3.038 2.044 - 5CAP H79 181 1.584 3.078 2.101 - 6CAP C90 182 2.604 2.516 2.663 - 6CAP C91 183 2.504 2.398 2.637 - 6CAP C92 184 2.365 2.446 2.591 - 6CAP C93 185 2.480 2.314 2.768 - 6CAP O10 186 2.548 2.303 2.529 - 6CAP C94 187 2.681 2.259 2.525 - 6CAP O11 188 2.758 2.257 2.619 - 6CAP H80 189 2.556 2.607 2.701 - 6CAP H81 190 2.642 2.536 2.562 - 6CAP H82 191 2.686 2.482 2.725 - 6CAP H83 192 2.301 2.365 2.552 - 6CAP H84 193 2.379 2.517 2.510 - 6CAP H85 194 2.313 2.505 2.667 - 6CAP H86 195 2.431 2.375 2.843 - 6CAP H87 196 2.421 2.227 2.741 - 6CAP H88 197 2.576 2.275 2.807 - 4.34431 4.34431 4.34431 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52000.0 - 197 - 1TET C1 1 1.416 2.782 1.838 - 1TET O1 2 1.354 2.882 1.858 - 1TET C2 3 1.350 2.654 1.863 - 1TET C3 4 1.418 2.536 1.836 - 1TET C4 5 1.358 2.410 1.866 - 1TET C5 6 1.236 2.405 1.942 - 1TET C6 7 1.191 2.276 2.005 - 1TET C7 8 1.273 2.191 2.079 - 1TET C8 9 1.222 2.071 2.129 - 1TET C9 10 1.092 2.029 2.098 - 1TET O2 11 1.053 1.909 2.149 - 1TET C10 12 0.920 1.900 2.217 - 1TET C11 13 1.012 2.111 2.018 - 1TET C12 14 1.060 2.234 1.982 - 1TET C13 15 1.411 2.227 2.127 - 1TET C14 16 1.436 2.347 2.184 - 1TET C15 17 1.561 2.372 2.244 - 1TET C16 18 1.659 2.273 2.240 - 1TET C17 19 1.640 2.146 2.181 - 1TET C18 20 1.509 2.126 2.123 - 1TET C19 21 1.747 2.043 2.177 - 1TET N1 22 1.839 2.088 2.073 - 1TET C20 23 1.692 1.898 2.156 - 1TET C21 24 1.169 2.521 1.961 - 1TET C22 25 1.217 2.646 1.916 - 1TET H1 26 1.516 2.539 1.790 - 1TET H2 27 1.406 2.316 1.840 - 1TET H3 28 1.284 2.005 2.190 - 1TET H4 29 0.927 1.951 2.313 - 1TET H5 30 0.883 1.798 2.227 - 1TET H6 31 0.841 1.950 2.159 - 1TET H7 32 0.914 2.080 1.986 - 1TET H8 33 0.993 2.294 1.922 - 1TET H9 34 1.352 2.415 2.193 - 1TET H10 35 1.581 2.464 2.298 - 1TET H11 36 1.749 2.295 2.297 - 1TET H12 37 1.497 2.027 2.081 - 1TET H13 38 1.800 2.042 2.273 - 1TET H14 39 1.797 2.133 1.992 - 1TET H15 40 1.623 1.864 2.233 - 1TET H16 41 1.781 1.833 2.153 - 1TET H17 42 1.641 1.893 2.059 - 1TET H18 43 1.077 2.516 2.018 - 1TET H19 44 1.162 2.736 1.944 - 2TET C23 45 1.968 2.041 2.058 - 2TET O3 46 2.026 2.002 2.161 - 2TET C24 47 2.042 2.037 1.933 - 2TET C25 48 2.010 2.127 1.831 - 2TET C26 49 2.077 2.132 1.707 - 2TET C27 50 2.183 2.033 1.682 - 2TET C28 51 2.254 2.035 1.549 - 2TET C29 52 2.388 1.996 1.524 - 2TET C30 53 2.444 2.007 1.392 - 2TET C31 54 2.370 2.059 1.284 - 2TET O4 55 2.425 2.088 1.157 - 2TET C32 56 2.550 2.026 1.116 - 2TET C33 57 2.239 2.089 1.312 - 2TET C34 58 2.182 2.072 1.434 - 2TET C35 59 2.486 1.974 1.632 - 2TET C36 60 2.574 1.866 1.626 - 2TET C37 61 2.679 1.852 1.720 - 2TET C38 62 2.675 1.935 1.829 - 2TET C39 63 2.592 2.045 1.837 - 2TET C40 64 2.496 2.065 1.738 - 2TET C41 65 2.608 2.139 1.952 - 2TET N2 66 2.481 2.167 2.007 - 2TET C42 67 2.661 2.265 1.892 - 2TET C43 68 2.216 1.943 1.789 - 2TET C44 69 2.152 1.949 1.914 - 2TET H20 70 1.928 2.197 1.834 - 2TET H21 71 2.058 2.212 1.638 - 2TET H22 72 2.550 1.984 1.379 - 2TET H23 73 2.549 2.041 1.007 - 2TET H24 74 2.556 1.919 1.138 - 2TET H25 75 2.639 2.076 1.155 - 2TET H26 76 2.172 2.136 1.240 - 2TET H27 77 2.074 2.082 1.435 - 2TET H28 78 2.568 1.798 1.542 - 2TET H29 79 2.736 1.762 1.701 - 2TET H30 80 2.753 1.925 1.904 - 2TET H31 81 2.430 2.150 1.739 - 2TET H32 82 2.678 2.096 2.025 - 2TET H33 83 2.401 2.171 1.943 - 2TET H34 84 2.687 2.339 1.969 - 2TET H35 85 2.600 2.315 1.816 - 2TET H36 86 2.748 2.248 1.828 - 2TET H37 87 2.294 1.869 1.775 - 2TET H38 88 2.179 1.881 1.994 - 3TET C45 89 2.459 2.227 2.131 - 3TET O5 90 2.550 2.231 2.215 - 3TET C46 91 2.333 2.291 2.163 - 3TET C47 92 2.221 2.285 2.078 - 3TET C48 93 2.100 2.343 2.117 - 3TET C49 94 2.098 2.437 2.217 - 3TET C50 95 1.975 2.516 2.233 - 3TET C51 96 1.917 2.543 2.360 - 3TET C52 97 1.809 2.631 2.366 - 3TET C53 98 1.752 2.690 2.252 - 3TET O6 99 1.644 2.777 2.278 - 3TET C54 100 1.588 2.834 2.162 - 3TET C55 101 1.810 2.657 2.128 - 3TET C56 102 1.926 2.583 2.120 - 3TET C57 103 1.954 2.481 2.492 - 3TET C58 104 1.954 2.561 2.604 - 3TET C59 105 1.990 2.506 2.729 - 3TET C60 106 1.998 2.369 2.739 - 3TET C61 107 1.992 2.283 2.629 - 3TET C62 108 1.970 2.339 2.501 - 3TET C63 109 2.018 2.132 2.635 - 3TET N3 110 2.125 2.096 2.543 - 3TET C64 111 1.900 2.050 2.594 - 3TET C65 112 2.208 2.450 2.300 - 3TET C66 113 2.323 2.371 2.279 - 3TET H39 114 2.222 2.233 1.982 - 3TET H40 115 2.009 2.338 2.060 - 3TET H41 116 1.765 2.667 2.458 - 3TET H42 117 1.545 2.761 2.093 - 3TET H43 118 1.658 2.901 2.111 - 3TET H44 119 1.506 2.896 2.197 - 3TET H45 120 1.774 2.697 2.034 - 3TET H46 121 1.967 2.568 2.021 - 3TET H47 122 1.940 2.669 2.601 - 3TET H48 123 1.997 2.564 2.821 - 3TET H49 124 2.022 2.326 2.836 - 3TET H50 125 1.963 2.284 2.407 - 3TET H51 126 2.049 2.105 2.737 - 3TET H52 127 2.132 2.146 2.456 - 3TET H53 128 1.814 2.072 2.656 - 3TET H54 129 1.928 1.945 2.609 - 3TET H55 130 1.876 2.064 2.488 - 3TET H56 131 2.212 2.514 2.388 - 3TET H57 132 2.403 2.378 2.352 - 4TET C67 133 2.214 1.990 2.567 - 4TET O7 134 2.211 1.934 2.677 - 4TET C68 135 2.294 1.934 2.458 - 4TET C69 136 2.285 1.988 2.325 - 4TET C70 137 2.352 1.933 2.217 - 4TET C71 138 2.436 1.825 2.244 - 4TET C72 139 2.505 1.760 2.127 - 4TET C73 140 2.646 1.737 2.125 - 4TET C74 141 2.699 1.654 2.028 - 4TET C75 142 2.625 1.596 1.927 - 4TET O8 143 2.701 1.513 1.851 - 4TET C76 144 2.637 1.472 1.735 - 4TET C77 145 2.488 1.632 1.915 - 4TET C78 146 2.427 1.711 2.012 - 4TET C79 147 2.737 1.793 2.228 - 4TET C80 148 2.816 1.705 2.305 - 4TET C81 149 2.894 1.747 2.417 - 4TET C82 150 2.896 1.888 2.446 - 4TET C83 151 2.816 1.974 2.370 - 4TET C84 152 2.739 1.931 2.260 - 4TET C85 153 2.834 2.113 2.404 - 4TET N4 154 2.707 2.162 2.441 - 4TET C86 155 2.886 2.192 2.286 - 4TET C87 156 2.447 1.769 2.373 - 4TET C88 157 2.372 1.819 2.480 - 4TET H58 158 2.226 2.078 2.312 - 4TET H59 159 2.337 1.969 2.116 - 4TET H60 160 2.802 1.621 2.037 - 4TET H61 161 2.711 1.429 1.668 - 4TET H62 162 2.597 1.554 1.675 - 4TET H63 163 2.557 1.401 1.761 - 4TET H64 164 2.423 1.583 1.844 - 4TET H65 165 2.319 1.719 2.007 - 4TET H66 166 2.831 1.603 2.273 - 4TET H67 167 2.956 1.686 2.481 - 4TET H68 168 2.958 1.924 2.526 - 4TET H69 169 2.680 2.008 2.209 - 4TET H70 170 2.904 2.127 2.487 - 4TET H71 171 2.641 2.180 2.366 - 4TET H72 172 2.972 2.146 2.236 - 4TET H73 173 2.921 2.287 2.326 - 4TET H74 174 2.812 2.214 2.209 - 4TET H75 175 2.513 1.683 2.383 - 4TET H76 176 2.363 1.759 2.569 - 5CAP C89 177 1.612 2.892 1.733 - 5CAP O9 178 1.531 2.779 1.768 - 5CAP H77 179 1.546 2.973 1.700 - 5CAP H78 180 1.690 2.870 1.660 - 5CAP H79 181 1.650 2.926 1.830 - 6CAP C90 182 2.565 2.430 2.744 - 6CAP C91 183 2.483 2.327 2.670 - 6CAP C92 184 2.352 2.391 2.619 - 6CAP C93 185 2.433 2.221 2.766 - 6CAP O10 186 2.546 2.276 2.552 - 6CAP C94 187 2.663 2.208 2.562 - 6CAP O11 188 2.728 2.192 2.664 - 6CAP H80 189 2.650 2.382 2.794 - 6CAP H81 190 2.506 2.474 2.825 - 6CAP H82 191 2.603 2.517 2.690 - 6CAP H83 192 2.292 2.317 2.565 - 6CAP H84 193 2.387 2.470 2.551 - 6CAP H85 194 2.302 2.450 2.696 - 6CAP H86 195 2.517 2.180 2.822 - 6CAP H87 196 2.363 2.265 2.839 - 6CAP H88 197 2.382 2.136 2.722 - 4.32363 4.32363 4.32363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54000.0 - 197 - 1TET C1 1 1.527 2.894 1.993 - 1TET O1 2 1.460 2.993 1.975 - 1TET C2 3 1.460 2.764 1.971 - 1TET C3 4 1.537 2.646 1.956 - 1TET C4 5 1.475 2.523 1.930 - 1TET C5 6 1.335 2.510 1.917 - 1TET C6 7 1.276 2.369 1.896 - 1TET C7 8 1.316 2.253 1.968 - 1TET C8 9 1.258 2.128 1.943 - 1TET C9 10 1.142 2.112 1.856 - 1TET O2 11 1.078 1.987 1.853 - 1TET C10 12 0.995 1.955 1.740 - 1TET C11 13 1.103 2.223 1.781 - 1TET C12 14 1.171 2.350 1.798 - 1TET C13 15 1.409 2.262 2.078 - 1TET C14 16 1.401 2.353 2.184 - 1TET C15 17 1.493 2.360 2.286 - 1TET C16 18 1.598 2.268 2.288 - 1TET C17 19 1.610 2.170 2.185 - 1TET C18 20 1.518 2.166 2.079 - 1TET C19 21 1.729 2.074 2.193 - 1TET N1 22 1.814 2.075 2.080 - 1TET C20 23 1.682 1.932 2.204 - 1TET C21 24 1.258 2.621 1.933 - 1TET C22 25 1.321 2.750 1.966 - 1TET H1 26 1.645 2.655 1.950 - 1TET H2 27 1.536 2.435 1.915 - 1TET H3 28 1.284 2.047 2.011 - 1TET H4 29 0.898 2.003 1.750 - 1TET H5 30 0.984 1.846 1.736 - 1TET H6 31 1.048 1.971 1.645 - 1TET H7 32 1.018 2.219 1.714 - 1TET H8 33 1.139 2.436 1.740 - 1TET H9 34 1.329 2.435 2.188 - 1TET H10 35 1.481 2.434 2.364 - 1TET H11 36 1.670 2.258 2.369 - 1TET H12 37 1.510 2.087 2.004 - 1TET H13 38 1.784 2.098 2.285 - 1TET H14 39 1.774 2.056 1.989 - 1TET H15 40 1.618 1.917 2.291 - 1TET H16 41 1.772 1.874 2.223 - 1TET H17 42 1.624 1.904 2.115 - 1TET H18 43 1.152 2.614 1.909 - 1TET H19 44 1.259 2.838 1.985 - 2TET C23 45 1.950 2.048 2.086 - 2TET O3 46 2.004 2.039 2.196 - 2TET C24 47 2.016 2.021 1.959 - 2TET C25 48 1.962 2.063 1.835 - 2TET C26 49 2.024 2.029 1.713 - 2TET C27 50 2.143 1.958 1.711 - 2TET C28 51 2.209 1.931 1.576 - 2TET C29 52 2.347 1.922 1.554 - 2TET C30 53 2.388 1.888 1.424 - 2TET C31 54 2.308 1.851 1.324 - 2TET O4 55 2.352 1.827 1.197 - 2TET C32 56 2.249 1.825 1.095 - 2TET C33 57 2.173 1.846 1.357 - 2TET C34 58 2.124 1.886 1.477 - 2TET C35 59 2.451 1.969 1.652 - 2TET C36 60 2.563 1.888 1.662 - 2TET C37 61 2.665 1.915 1.748 - 2TET C38 62 2.666 2.026 1.832 - 2TET C39 63 2.552 2.107 1.824 - 2TET C40 64 2.446 2.086 1.730 - 2TET C41 65 2.546 2.234 1.905 - 2TET N2 66 2.424 2.248 1.993 - 2TET C42 67 2.533 2.359 1.819 - 2TET C43 68 2.196 1.919 1.833 - 2TET C44 69 2.138 1.953 1.953 - 2TET H20 70 1.876 2.128 1.826 - 2TET H21 71 1.983 2.069 1.622 - 2TET H22 72 2.493 1.903 1.402 - 2TET H23 73 2.299 1.841 0.999 - 2TET H24 74 2.172 1.901 1.110 - 2TET H25 75 2.194 1.730 1.097 - 2TET H26 76 2.096 1.803 1.291 - 2TET H27 77 2.018 1.870 1.499 - 2TET H28 78 2.561 1.800 1.599 - 2TET H29 79 2.755 1.855 1.757 - 2TET H30 80 2.751 2.040 1.899 - 2TET H31 81 2.365 2.160 1.720 - 2TET H32 82 2.638 2.239 1.963 - 2TET H33 83 2.337 2.273 1.945 - 2TET H34 84 2.432 2.368 1.779 - 2TET H35 85 2.601 2.351 1.735 - 2TET H36 86 2.554 2.443 1.887 - 2TET H37 87 2.288 1.861 1.842 - 2TET H38 88 2.188 1.905 2.038 - 3TET C45 89 2.421 2.281 2.125 - 3TET O5 90 2.516 2.284 2.197 - 3TET C46 91 2.290 2.336 2.178 - 3TET C47 92 2.173 2.330 2.098 - 3TET C48 93 2.056 2.386 2.147 - 3TET C49 94 2.045 2.443 2.272 - 3TET C50 95 1.912 2.499 2.325 - 3TET C51 96 1.873 2.491 2.464 - 3TET C52 97 1.750 2.555 2.501 - 3TET C53 98 1.673 2.633 2.413 - 3TET O6 99 1.560 2.693 2.457 - 3TET C54 100 1.462 2.755 2.371 - 3TET C55 101 1.704 2.631 2.278 - 3TET C56 102 1.825 2.576 2.238 - 3TET C57 103 1.935 2.396 2.556 - 3TET C58 104 1.969 2.450 2.681 - 3TET C59 105 2.020 2.354 2.779 - 3TET C60 106 2.037 2.225 2.750 - 3TET C61 107 1.998 2.169 2.629 - 3TET C62 108 1.953 2.254 2.529 - 3TET C63 109 2.011 2.021 2.601 - 3TET N3 110 2.114 2.000 2.503 - 3TET C64 111 1.878 1.957 2.559 - 3TET C65 112 2.159 2.446 2.352 - 3TET C66 113 2.282 2.400 2.306 - 3TET H39 114 2.175 2.277 2.004 - 3TET H40 115 1.961 2.380 2.093 - 3TET H41 116 1.712 2.552 2.602 - 3TET H42 117 1.374 2.790 2.426 - 3TET H43 118 1.428 2.688 2.292 - 3TET H44 119 1.512 2.841 2.327 - 3TET H45 120 1.661 2.692 2.199 - 3TET H46 121 1.856 2.580 2.134 - 3TET H47 122 1.962 2.557 2.697 - 3TET H48 123 2.045 2.390 2.878 - 3TET H49 124 2.069 2.157 2.830 - 3TET H50 125 1.928 2.214 2.431 - 3TET H51 126 2.037 1.974 2.697 - 3TET H52 127 2.081 1.995 2.407 - 3TET H53 128 1.809 1.967 2.643 - 3TET H54 129 1.890 1.849 2.548 - 3TET H55 130 1.836 1.992 2.464 - 3TET H56 131 2.152 2.489 2.452 - 3TET H57 132 2.371 2.406 2.366 - 4TET C67 133 2.241 1.961 2.534 - 4TET O7 134 2.274 1.950 2.652 - 4TET C68 135 2.336 1.927 2.431 - 4TET C69 136 2.333 1.980 2.299 - 4TET C70 137 2.404 1.919 2.195 - 4TET C71 138 2.499 1.818 2.225 - 4TET C72 139 2.573 1.748 2.116 - 4TET C73 140 2.716 1.742 2.105 - 4TET C74 141 2.767 1.665 1.994 - 4TET C75 142 2.684 1.619 1.890 - 4TET O8 143 2.746 1.556 1.785 - 4TET C76 144 2.657 1.507 1.687 - 4TET C77 145 2.548 1.635 1.901 - 4TET C78 146 2.491 1.698 2.016 - 4TET C79 147 2.806 1.800 2.199 - 4TET C80 148 2.906 1.729 2.269 - 4TET C81 149 2.985 1.800 2.366 - 4TET C82 150 2.965 1.940 2.390 - 4TET C83 151 2.871 2.010 2.320 - 4TET C84 152 2.790 1.936 2.229 - 4TET C85 153 2.850 2.154 2.340 - 4TET N4 154 2.715 2.183 2.394 - 4TET C86 155 2.862 2.228 2.205 - 4TET C87 156 2.512 1.781 2.363 - 4TET C88 157 2.423 1.825 2.458 - 4TET H58 158 2.265 2.063 2.282 - 4TET H59 159 2.397 1.954 2.093 - 4TET H60 160 2.876 1.658 1.984 - 4TET H61 161 2.598 1.587 1.641 - 4TET H62 162 2.588 1.436 1.733 - 4TET H63 163 2.707 1.455 1.605 - 4TET H64 164 2.474 1.613 1.824 - 4TET H65 165 2.385 1.722 2.020 - 4TET H66 166 2.927 1.624 2.249 - 4TET H67 167 3.064 1.756 2.425 - 4TET H68 168 3.030 1.990 2.460 - 4TET H69 169 2.712 1.988 2.176 - 4TET H70 170 2.927 2.186 2.410 - 4TET H71 171 2.639 2.196 2.327 - 4TET H72 172 2.883 2.335 2.222 - 4TET H73 173 2.778 2.203 2.140 - 4TET H74 174 2.954 2.185 2.164 - 4TET H75 175 2.589 1.710 2.390 - 4TET H76 176 2.424 1.787 2.560 - 5CAP C89 177 1.719 3.022 2.063 - 5CAP O9 178 1.654 2.889 2.045 - 5CAP H77 179 1.685 3.099 1.994 - 5CAP H78 180 1.826 3.006 2.052 - 5CAP H79 181 1.708 3.047 2.169 - 6CAP C90 182 2.606 2.468 2.704 - 6CAP C91 183 2.532 2.334 2.674 - 6CAP C92 184 2.387 2.373 2.669 - 6CAP C93 185 2.543 2.234 2.795 - 6CAP O10 186 2.564 2.276 2.545 - 6CAP C94 187 2.687 2.220 2.523 - 6CAP O11 188 2.770 2.202 2.607 - 6CAP H80 189 2.609 2.491 2.812 - 6CAP H81 190 2.560 2.552 2.651 - 6CAP H82 191 2.712 2.455 2.681 - 6CAP H83 192 2.318 2.288 2.665 - 6CAP H84 193 2.375 2.439 2.582 - 6CAP H85 194 2.365 2.431 2.760 - 6CAP H86 195 2.485 2.265 2.883 - 6CAP H87 196 2.500 2.140 2.757 - 6CAP H88 197 2.649 2.224 2.820 - 4.32278 4.32278 4.32278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64000.0 - 197 - 1TET C1 1 1.966 2.360 1.676 - 1TET O1 2 2.057 2.355 1.763 - 1TET C2 3 1.824 2.370 1.735 - 1TET C3 4 1.719 2.317 1.667 - 1TET C4 5 1.589 2.318 1.720 - 1TET C5 6 1.555 2.379 1.842 - 1TET C6 7 1.416 2.398 1.886 - 1TET C7 8 1.373 2.393 2.019 - 1TET C8 9 1.237 2.432 2.043 - 1TET C9 10 1.145 2.472 1.941 - 1TET O2 11 1.017 2.491 1.976 - 1TET C10 12 0.926 2.445 1.885 - 1TET C11 13 1.197 2.480 1.812 - 1TET C12 14 1.325 2.444 1.786 - 1TET C13 15 1.454 2.335 2.133 - 1TET C14 16 1.447 2.399 2.259 - 1TET C15 17 1.502 2.337 2.370 - 1TET C16 18 1.578 2.221 2.349 - 1TET C17 19 1.604 2.165 2.225 - 1TET C18 20 1.541 2.227 2.114 - 1TET C19 21 1.694 2.044 2.215 - 1TET N1 22 1.776 2.054 2.099 - 1TET C20 23 1.627 1.910 2.215 - 1TET C21 24 1.664 2.441 1.906 - 1TET C22 25 1.797 2.428 1.858 - 1TET H1 26 1.730 2.262 1.573 - 1TET H2 27 1.504 2.266 1.674 - 1TET H3 28 1.188 2.434 2.141 - 1TET H4 29 0.911 2.524 1.810 - 1TET H5 30 0.826 2.438 1.927 - 1TET H6 31 0.956 2.347 1.846 - 1TET H7 32 1.130 2.508 1.732 - 1TET H8 33 1.352 2.452 1.682 - 1TET H9 34 1.385 2.488 2.270 - 1TET H10 35 1.497 2.381 2.469 - 1TET H11 36 1.619 2.172 2.437 - 1TET H12 37 1.543 2.179 2.017 - 1TET H13 38 1.756 2.045 2.305 - 1TET H14 39 1.719 2.040 2.015 - 1TET H15 40 1.556 1.907 2.298 - 1TET H16 41 1.704 1.834 2.231 - 1TET H17 42 1.570 1.886 2.126 - 1TET H18 43 1.655 2.495 2.001 - 1TET H19 44 1.878 2.484 1.902 - 2TET C23 45 1.911 2.014 2.095 - 2TET O3 46 1.969 1.991 2.201 - 2TET C24 47 1.970 1.990 1.965 - 2TET C25 48 1.914 2.040 1.846 - 2TET C26 49 1.974 2.016 1.724 - 2TET C27 50 2.092 1.945 1.717 - 2TET C28 51 2.153 1.940 1.584 - 2TET C29 52 2.289 1.972 1.564 - 2TET C30 53 2.340 1.963 1.436 - 2TET C31 54 2.264 1.916 1.331 - 2TET O4 55 2.330 1.910 1.212 - 2TET C32 56 2.274 1.855 1.098 - 2TET C33 57 2.129 1.884 1.347 - 2TET C34 58 2.078 1.886 1.479 - 2TET C35 59 2.385 2.015 1.666 - 2TET C36 60 2.511 1.956 1.682 - 2TET C37 61 2.611 2.011 1.761 - 2TET C38 62 2.574 2.126 1.834 - 2TET C39 63 2.449 2.181 1.826 - 2TET C40 64 2.351 2.123 1.746 - 2TET C41 65 2.419 2.313 1.897 - 2TET N2 66 2.302 2.305 1.982 - 2TET C42 67 2.396 2.429 1.801 - 2TET C43 68 2.152 1.891 1.834 - 2TET C44 69 2.086 1.907 1.959 - 2TET H20 70 1.826 2.103 1.837 - 2TET H21 71 1.937 2.066 1.635 - 2TET H22 72 2.446 1.979 1.417 - 2TET H23 73 2.203 1.775 1.121 - 2TET H24 74 2.357 1.815 1.037 - 2TET H25 75 2.228 1.936 1.039 - 2TET H26 76 2.057 1.861 1.269 - 2TET H27 77 1.978 1.857 1.510 - 2TET H28 78 2.532 1.869 1.621 - 2TET H29 79 2.708 1.963 1.767 - 2TET H30 80 2.641 2.163 1.911 - 2TET H31 81 2.249 2.161 1.742 - 2TET H32 82 2.510 2.339 1.953 - 2TET H33 83 2.208 2.314 1.942 - 2TET H34 84 2.487 2.457 1.747 - 2TET H35 85 2.360 2.518 1.851 - 2TET H36 86 2.329 2.405 1.718 - 2TET H37 87 2.251 1.847 1.822 - 2TET H38 88 2.133 1.867 2.048 - 3TET C45 89 2.306 2.321 2.116 - 3TET O5 90 2.420 2.331 2.168 - 3TET C46 91 2.186 2.349 2.195 - 3TET C47 92 2.053 2.328 2.143 - 3TET C48 93 1.938 2.354 2.221 - 3TET C49 94 1.948 2.411 2.348 - 3TET C50 95 1.833 2.477 2.412 - 3TET C51 96 1.806 2.454 2.549 - 3TET C52 97 1.702 2.523 2.616 - 3TET C53 98 1.617 2.605 2.542 - 3TET O6 99 1.501 2.665 2.594 - 3TET C54 100 1.440 2.603 2.705 - 3TET C55 101 1.645 2.627 2.403 - 3TET C56 102 1.750 2.561 2.343 - 3TET C57 103 1.874 2.357 2.633 - 3TET C58 104 1.917 2.400 2.761 - 3TET C59 105 1.981 2.307 2.850 - 3TET C60 106 2.016 2.180 2.808 - 3TET C61 107 1.981 2.144 2.682 - 3TET C62 108 1.907 2.227 2.593 - 3TET C63 109 2.019 2.004 2.640 - 3TET N3 110 2.128 2.015 2.544 - 3TET C64 111 1.914 1.922 2.574 - 3TET C65 112 2.079 2.420 2.408 - 3TET C66 113 2.192 2.390 2.331 - 3TET H39 114 2.042 2.291 2.042 - 3TET H40 115 1.836 2.342 2.185 - 3TET H41 116 1.673 2.502 2.718 - 3TET H42 117 1.334 2.630 2.711 - 3TET H43 118 1.481 2.630 2.802 - 3TET H44 119 1.448 2.494 2.694 - 3TET H45 120 1.578 2.693 2.349 - 3TET H46 121 1.767 2.577 2.236 - 3TET H47 122 1.904 2.504 2.789 - 3TET H48 123 2.009 2.344 2.948 - 3TET H49 124 2.062 2.112 2.879 - 3TET H50 125 1.867 2.198 2.495 - 3TET H51 126 2.050 1.943 2.724 - 3TET H52 127 2.113 2.049 2.450 - 3TET H53 128 1.821 1.915 2.630 - 3TET H54 129 1.933 1.816 2.554 - 3TET H55 130 1.883 1.965 2.477 - 3TET H56 131 2.101 2.462 2.506 - 3TET H57 132 2.290 2.392 2.379 - 4TET C67 133 2.245 1.946 2.556 - 4TET O7 134 2.274 1.886 2.661 - 4TET C68 135 2.342 1.927 2.442 - 4TET C69 136 2.302 1.964 2.309 - 4TET C70 137 2.390 1.938 2.203 - 4TET C71 138 2.503 1.856 2.219 - 4TET C72 139 2.577 1.815 2.094 - 4TET C73 140 2.721 1.842 2.076 - 4TET C74 141 2.780 1.781 1.967 - 4TET C75 142 2.717 1.697 1.879 - 4TET O8 143 2.782 1.640 1.776 - 4TET C76 144 2.721 1.543 1.695 - 4TET C77 145 2.582 1.670 1.902 - 4TET C78 146 2.515 1.734 2.006 - 4TET C79 147 2.796 1.931 2.165 - 4TET C80 148 2.905 1.888 2.236 - 4TET C81 149 2.977 1.971 2.323 - 4TET C82 150 2.932 2.099 2.350 - 4TET C83 151 2.824 2.150 2.275 - 4TET C84 152 2.749 2.057 2.192 - 4TET C85 153 2.786 2.290 2.292 - 4TET N4 154 2.653 2.288 2.358 - 4TET C86 155 2.767 2.367 2.162 - 4TET C87 156 2.546 1.822 2.346 - 4TET C88 157 2.471 1.859 2.463 - 4TET H58 158 2.209 2.015 2.284 - 4TET H59 159 2.370 1.975 2.103 - 4TET H60 160 2.885 1.795 1.947 - 4TET H61 161 2.660 1.600 1.624 - 4TET H62 162 2.666 1.465 1.749 - 4TET H63 163 2.797 1.491 1.635 - 4TET H64 164 2.522 1.601 1.844 - 4TET H65 165 2.410 1.711 2.015 - 4TET H66 166 2.938 1.787 2.216 - 4TET H67 167 3.063 1.927 2.373 - 4TET H68 168 2.993 2.165 2.412 - 4TET H69 169 2.659 2.091 2.141 - 4TET H70 170 2.861 2.339 2.354 - 4TET H71 171 2.569 2.293 2.302 - 4TET H72 172 2.848 2.352 2.089 - 4TET H73 173 2.752 2.473 2.180 - 4TET H74 174 2.684 2.319 2.110 - 4TET H75 175 2.642 1.774 2.358 - 4TET H76 176 2.513 1.839 2.561 - 5CAP C89 177 2.121 2.340 1.494 - 5CAP O9 178 1.985 2.362 1.539 - 5CAP H77 179 2.120 2.313 1.388 - 5CAP H78 180 2.155 2.251 1.546 - 5CAP H79 181 2.180 2.431 1.513 - 6CAP C90 182 2.531 2.426 2.748 - 6CAP C91 183 2.472 2.305 2.671 - 6CAP C92 184 2.315 2.320 2.675 - 6CAP C93 185 2.508 2.175 2.738 - 6CAP O10 186 2.510 2.305 2.531 - 6CAP C94 187 2.639 2.287 2.491 - 6CAP O11 188 2.745 2.276 2.561 - 6CAP H80 189 2.477 2.444 2.841 - 6CAP H81 190 2.515 2.516 2.686 - 6CAP H82 191 2.637 2.415 2.769 - 6CAP H83 192 2.261 2.229 2.648 - 6CAP H84 193 2.288 2.409 2.617 - 6CAP H85 194 2.287 2.342 2.779 - 6CAP H86 195 2.430 2.135 2.804 - 6CAP H87 196 2.534 2.103 2.660 - 6CAP H88 197 2.598 2.178 2.801 - 4.31734 4.31734 4.31734 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66000.0 - 197 - 1TET C1 1 1.929 2.426 1.748 - 1TET O1 2 2.013 2.482 1.818 - 1TET C2 3 1.788 2.414 1.792 - 1TET C3 4 1.692 2.349 1.708 - 1TET C4 5 1.560 2.341 1.750 - 1TET C5 6 1.512 2.400 1.868 - 1TET C6 7 1.374 2.396 1.901 - 1TET C7 8 1.327 2.371 2.035 - 1TET C8 9 1.186 2.377 2.049 - 1TET C9 10 1.097 2.398 1.941 - 1TET O2 11 0.964 2.391 1.969 - 1TET C10 12 0.869 2.343 1.871 - 1TET C11 13 1.144 2.424 1.814 - 1TET C12 14 1.283 2.421 1.796 - 1TET C13 15 1.414 2.329 2.141 - 1TET C14 16 1.405 2.396 2.266 - 1TET C15 17 1.479 2.355 2.373 - 1TET C16 18 1.570 2.253 2.363 - 1TET C17 19 1.593 2.190 2.238 - 1TET C18 20 1.512 2.228 2.129 - 1TET C19 21 1.688 2.084 2.243 - 1TET N1 22 1.768 2.069 2.121 - 1TET C20 23 1.618 1.947 2.252 - 1TET C21 24 1.606 2.468 1.946 - 1TET C22 25 1.738 2.476 1.909 - 1TET H1 26 1.713 2.311 1.608 - 1TET H2 27 1.489 2.280 1.696 - 1TET H3 28 1.138 2.355 2.145 - 1TET H4 29 0.855 2.411 1.786 - 1TET H5 30 0.774 2.320 1.918 - 1TET H6 31 0.909 2.248 1.832 - 1TET H7 32 1.080 2.439 1.728 - 1TET H8 33 1.319 2.441 1.695 - 1TET H9 34 1.343 2.485 2.275 - 1TET H10 35 1.464 2.396 2.473 - 1TET H11 36 1.637 2.235 2.446 - 1TET H12 37 1.528 2.170 2.040 - 1TET H13 38 1.747 2.095 2.334 - 1TET H14 39 1.716 2.073 2.033 - 1TET H15 40 1.691 1.874 2.286 - 1TET H16 41 1.569 1.923 2.157 - 1TET H17 42 1.548 1.955 2.337 - 1TET H18 43 1.565 2.518 2.032 - 1TET H19 44 1.801 2.535 1.975 - 2TET C23 45 1.903 2.036 2.114 - 2TET O3 46 1.966 2.027 2.221 - 2TET C24 47 1.966 2.021 1.978 - 2TET C25 48 1.921 2.086 1.863 - 2TET C26 49 1.983 2.065 1.743 - 2TET C27 50 2.092 1.981 1.726 - 2TET C28 51 2.158 1.960 1.595 - 2TET C29 52 2.299 1.975 1.569 - 2TET C30 53 2.347 1.951 1.437 - 2TET C31 54 2.264 1.895 1.339 - 2TET O4 55 2.311 1.870 1.208 - 2TET C32 56 2.447 1.817 1.212 - 2TET C33 57 2.127 1.873 1.370 - 2TET C34 58 2.077 1.912 1.490 - 2TET C35 59 2.394 2.033 1.664 - 2TET C36 60 2.516 1.970 1.683 - 2TET C37 61 2.608 2.024 1.775 - 2TET C38 62 2.572 2.139 1.845 - 2TET C39 63 2.449 2.203 1.820 - 2TET C40 64 2.362 2.144 1.736 - 2TET C41 65 2.413 2.336 1.883 - 2TET N2 66 2.294 2.329 1.970 - 2TET C42 67 2.372 2.436 1.778 - 2TET C43 68 2.152 1.931 1.845 - 2TET C44 69 2.086 1.948 1.965 - 2TET H20 70 1.838 2.155 1.861 - 2TET H21 71 1.937 2.114 1.658 - 2TET H22 72 2.446 1.982 1.405 - 2TET H23 73 2.459 1.744 1.293 - 2TET H24 74 2.523 1.893 1.229 - 2TET H25 75 2.470 1.774 1.114 - 2TET H26 76 2.066 1.839 1.286 - 2TET H27 77 1.972 1.904 1.514 - 2TET H28 78 2.542 1.879 1.630 - 2TET H29 79 2.705 1.979 1.795 - 2TET H30 80 2.647 2.190 1.906 - 2TET H31 81 2.266 2.188 1.711 - 2TET H32 82 2.502 2.374 1.935 - 2TET H33 83 2.210 2.373 1.933 - 2TET H34 84 2.449 2.439 1.699 - 2TET H35 85 2.352 2.536 1.817 - 2TET H36 86 2.278 2.398 1.734 - 2TET H37 87 2.241 1.872 1.839 - 2TET H38 88 2.131 1.912 2.057 - 3TET C45 89 2.295 2.312 2.104 - 3TET O5 90 2.405 2.291 2.153 - 3TET C46 91 2.176 2.350 2.189 - 3TET C47 92 2.046 2.357 2.128 - 3TET C48 93 1.938 2.388 2.205 - 3TET C49 94 1.952 2.418 2.344 - 3TET C50 95 1.835 2.469 2.423 - 3TET C51 96 1.812 2.441 2.558 - 3TET C52 97 1.717 2.512 2.631 - 3TET C53 98 1.634 2.609 2.574 - 3TET O6 99 1.552 2.676 2.667 - 3TET C54 100 1.502 2.812 2.627 - 3TET C55 101 1.651 2.633 2.438 - 3TET C56 102 1.749 2.568 2.361 - 3TET C57 103 1.887 2.337 2.635 - 3TET C58 104 1.919 2.354 2.770 - 3TET C59 105 1.981 2.255 2.844 - 3TET C60 106 2.014 2.134 2.788 - 3TET C61 107 1.983 2.110 2.652 - 3TET C62 108 1.919 2.207 2.574 - 3TET C63 109 2.012 1.969 2.596 - 3TET N3 110 2.113 1.983 2.486 - 3TET C64 111 1.882 1.903 2.543 - 3TET C65 112 2.078 2.413 2.398 - 3TET C66 113 2.188 2.370 2.326 - 3TET H39 114 2.034 2.329 2.023 - 3TET H40 115 1.842 2.391 2.152 - 3TET H41 116 1.699 2.495 2.737 - 3TET H42 117 1.418 2.796 2.559 - 3TET H43 118 1.581 2.872 2.581 - 3TET H44 119 1.464 2.867 2.713 - 3TET H45 120 1.599 2.713 2.387 - 3TET H46 121 1.771 2.602 2.260 - 3TET H47 122 1.891 2.447 2.817 - 3TET H48 123 1.997 2.264 2.951 - 3TET H49 124 2.064 2.057 2.845 - 3TET H50 125 1.904 2.200 2.467 - 3TET H51 126 2.042 1.909 2.682 - 3TET H52 127 2.080 2.004 2.393 - 3TET H53 128 1.805 1.911 2.621 - 3TET H54 129 1.893 1.795 2.525 - 3TET H55 130 1.845 1.955 2.454 - 3TET H56 131 2.102 2.431 2.503 - 3TET H57 132 2.285 2.351 2.371 - 4TET C67 133 2.248 1.949 2.505 - 4TET O7 134 2.285 1.925 2.621 - 4TET C68 135 2.342 1.916 2.397 - 4TET C69 136 2.316 1.951 2.264 - 4TET C70 137 2.402 1.920 2.157 - 4TET C71 138 2.524 1.851 2.181 - 4TET C72 139 2.603 1.803 2.071 - 4TET C73 140 2.738 1.825 2.060 - 4TET C74 141 2.808 1.755 1.964 - 4TET C75 142 2.757 1.666 1.877 - 4TET O8 143 2.833 1.595 1.792 - 4TET C76 144 2.791 1.459 1.763 - 4TET C77 145 2.618 1.644 1.883 - 4TET C78 146 2.540 1.716 1.979 - 4TET C79 147 2.811 1.921 2.148 - 4TET C80 148 2.935 1.880 2.199 - 4TET C81 149 3.001 1.968 2.282 - 4TET C82 150 2.947 2.098 2.305 - 4TET C83 151 2.827 2.137 2.252 - 4TET C84 152 2.762 2.050 2.169 - 4TET C85 153 2.778 2.281 2.271 - 4TET N4 154 2.642 2.292 2.325 - 4TET C86 155 2.779 2.346 2.136 - 4TET C87 156 2.544 1.807 2.314 - 4TET C88 157 2.460 1.839 2.420 - 4TET H58 158 2.231 2.015 2.247 - 4TET H59 159 2.382 1.956 2.058 - 4TET H60 160 2.917 1.769 1.960 - 4TET H61 161 2.872 1.402 1.715 - 4TET H62 162 2.711 1.450 1.689 - 4TET H63 163 2.765 1.401 1.852 - 4TET H64 164 2.566 1.573 1.818 - 4TET H65 165 2.435 1.686 1.987 - 4TET H66 166 2.972 1.778 2.194 - 4TET H67 167 3.090 1.940 2.335 - 4TET H68 168 3.003 2.164 2.371 - 4TET H69 169 2.672 2.078 2.114 - 4TET H70 170 2.845 2.344 2.332 - 4TET H71 171 2.562 2.290 2.262 - 4TET H72 172 2.871 2.320 2.083 - 4TET H73 173 2.778 2.454 2.157 - 4TET H74 174 2.696 2.312 2.076 - 4TET H75 175 2.619 1.731 2.333 - 4TET H76 176 2.473 1.799 2.520 - 5CAP C89 177 2.084 2.398 1.568 - 5CAP O9 178 1.947 2.381 1.618 - 5CAP H77 179 2.141 2.316 1.610 - 5CAP H78 180 2.128 2.495 1.587 - 5CAP H79 181 2.089 2.381 1.460 - 6CAP C90 182 2.505 2.407 2.699 - 6CAP C91 183 2.462 2.273 2.647 - 6CAP C92 184 2.312 2.271 2.663 - 6CAP C93 185 2.513 2.150 2.726 - 6CAP O10 186 2.493 2.273 2.505 - 6CAP C94 187 2.618 2.269 2.461 - 6CAP O11 188 2.721 2.252 2.527 - 6CAP H80 189 2.611 2.423 2.677 - 6CAP H81 190 2.488 2.410 2.807 - 6CAP H82 191 2.460 2.492 2.647 - 6CAP H83 192 2.270 2.188 2.607 - 6CAP H84 193 2.281 2.369 2.625 - 6CAP H85 194 2.281 2.270 2.769 - 6CAP H86 195 2.502 2.057 2.670 - 6CAP H87 196 2.618 2.172 2.747 - 6CAP H88 197 2.463 2.139 2.823 - 4.32643 4.32643 4.32643 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82000.0 - 197 - 1TET C1 1 1.964 2.458 1.756 - 1TET O1 2 2.037 2.543 1.812 - 1TET C2 3 1.828 2.435 1.810 - 1TET C3 4 1.735 2.353 1.737 - 1TET C4 5 1.602 2.346 1.772 - 1TET C5 6 1.557 2.413 1.887 - 1TET C6 7 1.411 2.420 1.914 - 1TET C7 8 1.351 2.388 2.038 - 1TET C8 9 1.213 2.387 2.043 - 1TET C9 10 1.137 2.443 1.939 - 1TET O2 11 0.997 2.447 1.959 - 1TET C10 12 0.915 2.530 1.874 - 1TET C11 13 1.194 2.481 1.820 - 1TET C12 14 1.329 2.467 1.804 - 1TET C13 15 1.420 2.335 2.157 - 1TET C14 16 1.393 2.380 2.285 - 1TET C15 17 1.458 2.324 2.393 - 1TET C16 18 1.552 2.222 2.379 - 1TET C17 19 1.584 2.179 2.251 - 1TET C18 20 1.514 2.234 2.141 - 1TET C19 21 1.684 2.061 2.242 - 1TET N1 22 1.770 2.066 2.124 - 1TET C20 23 1.610 1.921 2.242 - 1TET C21 24 1.644 2.492 1.961 - 1TET C22 25 1.780 2.505 1.921 - 1TET H1 26 1.767 2.299 1.648 - 1TET H2 27 1.539 2.283 1.710 - 1TET H3 28 1.161 2.358 2.135 - 1TET H4 29 0.956 2.632 1.876 - 1TET H5 30 0.811 2.539 1.910 - 1TET H6 31 0.911 2.488 1.774 - 1TET H7 32 1.129 2.518 1.741 - 1TET H8 33 1.380 2.506 1.716 - 1TET H9 34 1.325 2.465 2.294 - 1TET H10 35 1.425 2.351 2.493 - 1TET H11 36 1.603 2.178 2.465 - 1TET H12 37 1.535 2.189 2.045 - 1TET H13 38 1.755 2.067 2.326 - 1TET H14 39 1.740 2.118 2.042 - 1TET H15 40 1.536 1.918 2.161 - 1TET H16 41 1.563 1.911 2.340 - 1TET H17 42 1.673 1.834 2.226 - 1TET H18 43 1.617 2.553 2.046 - 1TET H19 44 1.847 2.571 1.975 - 2TET C23 45 1.893 2.011 2.122 - 2TET O3 46 1.938 1.967 2.228 - 2TET C24 47 1.969 2.007 1.994 - 2TET C25 48 1.927 2.078 1.879 - 2TET C26 49 1.988 2.053 1.757 - 2TET C27 50 2.098 1.961 1.750 - 2TET C28 51 2.152 1.938 1.618 - 2TET C29 52 2.288 1.954 1.579 - 2TET C30 53 2.333 1.911 1.451 - 2TET C31 54 2.246 1.859 1.356 - 2TET O4 55 2.300 1.819 1.235 - 2TET C32 56 2.272 1.683 1.204 - 2TET C33 57 2.113 1.848 1.391 - 2TET C34 58 2.064 1.889 1.519 - 2TET C35 59 2.392 2.017 1.666 - 2TET C36 60 2.524 1.970 1.667 - 2TET C37 61 2.624 2.039 1.742 - 2TET C38 62 2.589 2.149 1.816 - 2TET C39 63 2.459 2.205 1.809 - 2TET C40 64 2.359 2.134 1.738 - 2TET C41 65 2.432 2.337 1.885 - 2TET N2 66 2.308 2.332 1.964 - 2TET C42 67 2.414 2.448 1.783 - 2TET C43 68 2.145 1.898 1.864 - 2TET C44 69 2.079 1.922 1.984 - 2TET H20 70 1.836 2.137 1.888 - 2TET H21 71 1.957 2.099 1.664 - 2TET H22 72 2.438 1.922 1.421 - 2TET H23 73 2.292 1.617 1.288 - 2TET H24 74 2.335 1.637 1.128 - 2TET H25 75 2.165 1.670 1.184 - 2TET H26 76 2.043 1.804 1.321 - 2TET H27 77 1.963 1.872 1.552 - 2TET H28 78 2.552 1.885 1.606 - 2TET H29 79 2.727 2.007 1.754 - 2TET H30 80 2.669 2.187 1.878 - 2TET H31 81 2.262 2.181 1.748 - 2TET H32 82 2.517 2.363 1.950 - 2TET H33 83 2.235 2.394 1.930 - 2TET H34 84 2.320 2.423 1.734 - 2TET H35 85 2.498 2.459 1.713 - 2TET H36 86 2.399 2.545 1.832 - 2TET H37 87 2.229 1.829 1.863 - 2TET H38 88 2.107 1.865 2.073 - 3TET C45 89 2.316 2.312 2.103 - 3TET O5 90 2.423 2.281 2.153 - 3TET C46 91 2.189 2.327 2.181 - 3TET C47 92 2.065 2.329 2.116 - 3TET C48 93 1.943 2.349 2.189 - 3TET C49 94 1.951 2.372 2.330 - 3TET C50 95 1.832 2.423 2.400 - 3TET C51 96 1.802 2.390 2.537 - 3TET C52 97 1.697 2.457 2.601 - 3TET C53 98 1.626 2.562 2.536 - 3TET O6 99 1.531 2.631 2.610 - 3TET C54 100 1.430 2.707 2.535 - 3TET C55 101 1.656 2.591 2.401 - 3TET C56 102 1.762 2.527 2.336 - 3TET C57 103 1.877 2.296 2.621 - 3TET C58 104 1.928 2.327 2.748 - 3TET C59 105 2.001 2.233 2.819 - 3TET C60 106 2.029 2.107 2.773 - 3TET C61 107 1.985 2.074 2.648 - 3TET C62 108 1.908 2.170 2.568 - 3TET C63 109 2.009 1.931 2.602 - 3TET N3 110 2.109 1.939 2.495 - 3TET C64 111 1.884 1.854 2.549 - 3TET C65 112 2.077 2.360 2.395 - 3TET C66 113 2.196 2.333 2.323 - 3TET H39 114 2.056 2.306 2.010 - 3TET H40 115 1.842 2.354 2.148 - 3TET H41 116 1.669 2.438 2.704 - 3TET H42 117 1.360 2.746 2.609 - 3TET H43 118 1.372 2.651 2.461 - 3TET H44 119 1.475 2.795 2.488 - 3TET H45 120 1.598 2.669 2.351 - 3TET H46 121 1.787 2.556 2.235 - 3TET H47 122 1.907 2.429 2.781 - 3TET H48 123 2.021 2.258 2.923 - 3TET H49 124 2.081 2.038 2.840 - 3TET H50 125 1.873 2.144 2.468 - 3TET H51 126 2.039 1.880 2.694 - 3TET H52 127 2.078 1.931 2.399 - 3TET H53 128 1.807 1.859 2.626 - 3TET H54 129 1.910 1.748 2.542 - 3TET H55 130 1.834 1.897 2.461 - 3TET H56 131 2.079 2.393 2.499 - 3TET H57 132 2.286 2.317 2.384 - 4TET C67 133 2.246 1.932 2.517 - 4TET O7 134 2.277 1.919 2.635 - 4TET C68 135 2.341 1.919 2.407 - 4TET C69 136 2.298 1.937 2.268 - 4TET C70 137 2.386 1.903 2.168 - 4TET C71 138 2.513 1.856 2.186 - 4TET C72 139 2.607 1.811 2.077 - 4TET C73 140 2.741 1.854 2.059 - 4TET C74 141 2.816 1.805 1.950 - 4TET C75 142 2.767 1.702 1.866 - 4TET O8 143 2.852 1.656 1.770 - 4TET C76 144 2.831 1.516 1.722 - 4TET C77 145 2.633 1.660 1.887 - 4TET C78 146 2.553 1.721 1.984 - 4TET C79 147 2.804 1.950 2.142 - 4TET C80 148 2.928 1.921 2.199 - 4TET C81 149 2.995 2.011 2.277 - 4TET C82 150 2.940 2.136 2.308 - 4TET C83 151 2.819 2.176 2.244 - 4TET C84 152 2.747 2.077 2.175 - 4TET C85 153 2.766 2.316 2.275 - 4TET N4 154 2.637 2.301 2.346 - 4TET C86 155 2.756 2.401 2.146 - 4TET C87 156 2.558 1.849 2.314 - 4TET C88 157 2.476 1.884 2.423 - 4TET H58 158 2.203 1.982 2.245 - 4TET H59 159 2.359 1.912 2.062 - 4TET H60 160 2.916 1.846 1.940 - 4TET H61 161 2.919 1.453 1.730 - 4TET H62 162 2.784 1.515 1.623 - 4TET H63 163 2.760 1.463 1.784 - 4TET H64 164 2.594 1.579 1.828 - 4TET H65 165 2.450 1.688 1.992 - 4TET H66 166 2.977 1.824 2.184 - 4TET H67 167 3.093 1.988 2.318 - 4TET H68 168 2.994 2.209 2.368 - 4TET H69 169 2.650 2.106 2.135 - 4TET H70 170 2.832 2.369 2.344 - 4TET H71 171 2.557 2.280 2.287 - 4TET H72 172 2.699 2.493 2.164 - 4TET H73 173 2.699 2.349 2.069 - 4TET H74 174 2.855 2.422 2.104 - 4TET H75 175 2.661 1.824 2.329 - 4TET H76 176 2.518 1.880 2.523 - 5CAP C89 177 2.071 2.476 1.542 - 5CAP O9 178 2.004 2.390 1.636 - 5CAP H77 179 2.099 2.432 1.446 - 5CAP H78 180 2.159 2.515 1.591 - 5CAP H79 181 2.010 2.566 1.523 - 6CAP C90 182 2.522 2.415 2.745 - 6CAP C91 183 2.452 2.290 2.669 - 6CAP C92 184 2.300 2.294 2.677 - 6CAP C93 185 2.502 2.163 2.734 - 6CAP O10 186 2.493 2.295 2.525 - 6CAP C94 187 2.622 2.285 2.481 - 6CAP O11 188 2.719 2.269 2.556 - 6CAP H80 189 2.630 2.400 2.745 - 6CAP H81 190 2.489 2.406 2.849 - 6CAP H82 191 2.491 2.514 2.708 - 6CAP H83 192 2.274 2.274 2.782 - 6CAP H84 193 2.254 2.216 2.615 - 6CAP H85 194 2.266 2.394 2.650 - 6CAP H86 195 2.461 2.071 2.690 - 6CAP H87 196 2.610 2.150 2.733 - 6CAP H88 197 2.483 2.164 2.842 - 4.31637 4.31637 4.31637 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84000.0 - 197 - 1TET C1 1 1.986 2.436 1.744 - 1TET O1 2 2.068 2.467 1.835 - 1TET C2 3 1.850 2.400 1.790 - 1TET C3 4 1.765 2.323 1.712 - 1TET C4 5 1.631 2.301 1.748 - 1TET C5 6 1.578 2.363 1.861 - 1TET C6 7 1.436 2.354 1.883 - 1TET C7 8 1.375 2.316 2.006 - 1TET C8 9 1.233 2.331 2.013 - 1TET C9 10 1.152 2.366 1.908 - 1TET O2 11 1.017 2.356 1.926 - 1TET C10 12 0.933 2.372 1.810 - 1TET C11 13 1.217 2.394 1.791 - 1TET C12 14 1.357 2.396 1.777 - 1TET C13 15 1.455 2.279 2.124 - 1TET C14 16 1.423 2.342 2.248 - 1TET C15 17 1.488 2.306 2.368 - 1TET C16 18 1.592 2.212 2.366 - 1TET C17 19 1.627 2.144 2.247 - 1TET C18 20 1.558 2.177 2.126 - 1TET C19 21 1.723 2.023 2.257 - 1TET N1 22 1.792 2.005 2.130 - 1TET C20 23 1.644 1.904 2.290 - 1TET C21 24 1.668 2.441 1.937 - 1TET C22 25 1.798 2.458 1.901 - 1TET H1 26 1.807 2.281 1.621 - 1TET H2 27 1.570 2.246 1.678 - 1TET H3 28 1.194 2.299 2.108 - 1TET H4 29 0.956 2.296 1.735 - 1TET H5 30 0.943 2.471 1.766 - 1TET H6 31 0.829 2.365 1.847 - 1TET H7 32 1.170 2.426 1.699 - 1TET H8 33 1.399 2.439 1.686 - 1TET H9 34 1.349 2.421 2.250 - 1TET H10 35 1.464 2.364 2.456 - 1TET H11 36 1.649 2.198 2.457 - 1TET H12 37 1.567 2.123 2.031 - 1TET H13 38 1.798 2.052 2.332 - 1TET H14 39 1.738 2.043 2.051 - 1TET H15 40 1.581 1.930 2.375 - 1TET H16 41 1.706 1.824 2.331 - 1TET H17 42 1.585 1.864 2.207 - 1TET H18 43 1.620 2.485 2.023 - 1TET H19 44 1.856 2.530 1.959 - 2TET C23 45 1.925 1.972 2.116 - 2TET O3 46 2.001 1.949 2.215 - 2TET C24 47 1.978 1.972 1.980 - 2TET C25 48 1.905 2.027 1.875 - 2TET C26 49 1.963 2.033 1.748 - 2TET C27 50 2.091 1.980 1.719 - 2TET C28 51 2.141 1.988 1.585 - 2TET C29 52 2.281 1.999 1.552 - 2TET C30 53 2.326 1.971 1.423 - 2TET C31 54 2.246 1.950 1.316 - 2TET O4 55 2.305 1.923 1.193 - 2TET C32 56 2.239 1.965 1.075 - 2TET C33 57 2.109 1.943 1.339 - 2TET C34 58 2.061 1.961 1.474 - 2TET C35 59 2.380 2.024 1.655 - 2TET C36 60 2.508 1.961 1.659 - 2TET C37 61 2.604 1.993 1.757 - 2TET C38 62 2.584 2.102 1.837 - 2TET C39 63 2.464 2.184 1.821 - 2TET C40 64 2.363 2.133 1.741 - 2TET C41 65 2.444 2.310 1.904 - 2TET N2 66 2.322 2.293 1.988 - 2TET C42 67 2.439 2.431 1.817 - 2TET C43 68 2.150 1.909 1.821 - 2TET C44 69 2.095 1.906 1.948 - 2TET H20 70 1.814 2.083 1.886 - 2TET H21 71 1.911 2.082 1.666 - 2TET H22 72 2.433 1.974 1.406 - 2TET H23 73 2.311 1.961 0.993 - 2TET H24 74 2.200 2.066 1.093 - 2TET H25 75 2.151 1.902 1.060 - 2TET H26 76 2.040 1.926 1.257 - 2TET H27 77 1.958 1.931 1.493 - 2TET H28 78 2.530 1.874 1.598 - 2TET H29 79 2.693 1.933 1.766 - 2TET H30 80 2.660 2.135 1.907 - 2TET H31 81 2.272 2.192 1.738 - 2TET H32 82 2.532 2.329 1.966 - 2TET H33 83 2.230 2.298 1.945 - 2TET H34 84 2.404 2.524 1.863 - 2TET H35 85 2.369 2.414 1.733 - 2TET H36 86 2.535 2.457 1.771 - 2TET H37 87 2.234 1.842 1.806 - 2TET H38 88 2.146 1.849 2.026 - 3TET C45 89 2.321 2.297 2.126 - 3TET O5 90 2.431 2.293 2.180 - 3TET C46 91 2.196 2.336 2.201 - 3TET C47 92 2.076 2.310 2.144 - 3TET C48 93 1.959 2.338 2.219 - 3TET C49 94 1.964 2.397 2.346 - 3TET C50 95 1.840 2.451 2.415 - 3TET C51 96 1.804 2.433 2.546 - 3TET C52 97 1.687 2.496 2.598 - 3TET C53 98 1.603 2.576 2.522 - 3TET O6 99 1.488 2.626 2.577 - 3TET C54 100 1.430 2.737 2.507 - 3TET C55 101 1.640 2.580 2.382 - 3TET C56 102 1.758 2.531 2.333 - 3TET C57 103 1.885 2.350 2.639 - 3TET C58 104 1.920 2.398 2.767 - 3TET C59 105 1.987 2.314 2.858 - 3TET C60 106 2.019 2.182 2.827 - 3TET C61 107 1.992 2.133 2.696 - 3TET C62 108 1.922 2.217 2.605 - 3TET C63 109 2.038 1.997 2.658 - 3TET N3 110 2.134 2.006 2.555 - 3TET C64 111 1.933 1.896 2.615 - 3TET C65 112 2.088 2.418 2.405 - 3TET C66 113 2.201 2.392 2.330 - 3TET H39 114 2.062 2.270 2.045 - 3TET H40 115 1.867 2.324 2.163 - 3TET H41 116 1.662 2.491 2.705 - 3TET H42 117 1.348 2.705 2.442 - 3TET H43 118 1.501 2.793 2.445 - 3TET H44 119 1.389 2.810 2.578 - 3TET H45 120 1.569 2.624 2.314 - 3TET H46 121 1.771 2.543 2.225 - 3TET H47 122 1.888 2.497 2.798 - 3TET H48 123 2.017 2.340 2.960 - 3TET H49 124 2.072 2.122 2.898 - 3TET H50 125 1.907 2.181 2.504 - 3TET H51 126 2.088 1.951 2.745 - 3TET H52 127 2.100 2.000 2.459 - 3TET H53 128 1.975 1.795 2.607 - 3TET H54 129 1.880 1.922 2.524 - 3TET H55 130 1.865 1.888 2.701 - 3TET H56 131 2.096 2.459 2.505 - 3TET H57 132 2.296 2.408 2.381 - 4TET C67 133 2.264 1.964 2.572 - 4TET O7 134 2.310 1.947 2.687 - 4TET C68 135 2.344 1.927 2.460 - 4TET C69 136 2.305 1.978 2.338 - 4TET C70 137 2.367 1.941 2.219 - 4TET C71 138 2.477 1.856 2.220 - 4TET C72 139 2.544 1.807 2.097 - 4TET C73 140 2.682 1.812 2.076 - 4TET C74 141 2.732 1.742 1.962 - 4TET C75 142 2.647 1.682 1.870 - 4TET O8 143 2.698 1.622 1.759 - 4TET C76 144 2.609 1.546 1.675 - 4TET C77 145 2.509 1.695 1.884 - 4TET C78 146 2.457 1.758 1.997 - 4TET C79 147 2.772 1.885 2.157 - 4TET C80 148 2.904 1.843 2.189 - 4TET C81 149 3.002 1.921 2.254 - 4TET C82 150 2.960 2.052 2.293 - 4TET C83 151 2.826 2.103 2.267 - 4TET C84 152 2.739 2.018 2.201 - 4TET C85 153 2.781 2.239 2.312 - 4TET N4 154 2.653 2.245 2.380 - 4TET C86 155 2.767 2.322 2.184 - 4TET C87 156 2.513 1.799 2.345 - 4TET C88 157 2.448 1.836 2.463 - 4TET H58 158 2.218 2.041 2.332 - 4TET H59 159 2.319 1.982 2.131 - 4TET H60 160 2.839 1.754 1.947 - 4TET H61 161 2.562 1.457 1.718 - 4TET H62 162 2.660 1.507 1.587 - 4TET H63 163 2.539 1.613 1.625 - 4TET H64 164 2.437 1.649 1.818 - 4TET H65 165 2.349 1.758 2.008 - 4TET H66 166 2.933 1.739 2.168 - 4TET H67 167 3.094 1.881 2.295 - 4TET H68 168 3.029 2.115 2.347 - 4TET H69 169 2.635 2.047 2.180 - 4TET H70 170 2.862 2.278 2.374 - 4TET H71 171 2.569 2.250 2.322 - 4TET H72 172 2.868 2.344 2.146 - 4TET H73 173 2.719 2.415 2.216 - 4TET H74 174 2.712 2.271 2.105 - 4TET H75 175 2.596 1.728 2.344 - 4TET H76 176 2.484 1.795 2.557 - 5CAP C89 177 2.151 2.457 1.562 - 5CAP O9 178 2.021 2.415 1.612 - 5CAP H77 179 2.172 2.559 1.597 - 5CAP H78 180 2.144 2.464 1.454 - 5CAP H79 181 2.226 2.385 1.597 - 6CAP C90 182 2.548 2.469 2.721 - 6CAP C91 183 2.474 2.342 2.679 - 6CAP C92 184 2.326 2.381 2.663 - 6CAP C93 185 2.490 2.235 2.787 - 6CAP O10 186 2.508 2.284 2.550 - 6CAP C94 187 2.635 2.265 2.514 - 6CAP O11 188 2.735 2.261 2.592 - 6CAP H80 189 2.528 2.498 2.825 - 6CAP H81 190 2.525 2.557 2.660 - 6CAP H82 191 2.657 2.467 2.711 - 6CAP H83 192 2.317 2.470 2.600 - 6CAP H84 193 2.292 2.408 2.763 - 6CAP H85 194 2.280 2.292 2.622 - 6CAP H86 195 2.444 2.271 2.879 - 6CAP H87 196 2.444 2.139 2.763 - 6CAP H88 197 2.598 2.224 2.795 - 4.32207 4.32207 4.32207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88000.0 - 197 - 1TET C1 1 1.950 2.330 1.716 - 1TET O1 2 2.046 2.334 1.792 - 1TET C2 3 1.812 2.343 1.776 - 1TET C3 4 1.693 2.316 1.703 - 1TET C4 5 1.572 2.337 1.757 - 1TET C5 6 1.553 2.385 1.889 - 1TET C6 7 1.421 2.420 1.942 - 1TET C7 8 1.381 2.399 2.078 - 1TET C8 9 1.258 2.447 2.116 - 1TET C9 10 1.169 2.512 2.028 - 1TET O2 11 1.038 2.522 2.073 - 1TET C10 12 0.945 2.576 1.980 - 1TET C11 13 1.210 2.536 1.895 - 1TET C12 14 1.338 2.493 1.854 - 1TET C13 15 1.453 2.311 2.174 - 1TET C14 16 1.470 2.359 2.307 - 1TET C15 17 1.536 2.287 2.402 - 1TET C16 18 1.588 2.162 2.365 - 1TET C17 19 1.583 2.120 2.233 - 1TET C18 20 1.515 2.194 2.136 - 1TET C19 21 1.645 1.984 2.207 - 1TET N1 22 1.721 1.996 2.087 - 1TET C20 23 1.543 1.875 2.170 - 1TET C21 24 1.667 2.409 1.970 - 1TET C22 25 1.793 2.392 1.914 - 1TET H1 26 1.699 2.278 1.601 - 1TET H2 27 1.481 2.312 1.702 - 1TET H3 28 1.221 2.428 2.216 - 1TET H4 29 0.924 2.503 1.900 - 1TET H5 30 0.974 2.671 1.936 - 1TET H6 31 0.850 2.595 2.031 - 1TET H7 32 1.154 2.591 1.821 - 1TET H8 33 1.360 2.521 1.752 - 1TET H9 34 1.442 2.463 2.323 - 1TET H10 35 1.547 2.313 2.507 - 1TET H11 36 1.650 2.104 2.433 - 1TET H12 37 1.510 2.153 2.034 - 1TET H13 38 1.700 1.958 2.297 - 1TET H14 39 1.665 2.004 2.002 - 1TET H15 40 1.479 1.853 2.256 - 1TET H16 41 1.591 1.784 2.132 - 1TET H17 42 1.482 1.907 2.085 - 1TET H18 43 1.647 2.442 2.071 - 1TET H19 44 1.878 2.413 1.980 - 2TET C23 45 1.856 1.981 2.069 - 2TET O3 46 1.929 1.943 2.164 - 2TET C24 47 1.912 1.965 1.930 - 2TET C25 48 1.841 2.009 1.817 - 2TET C26 49 1.909 2.005 1.695 - 2TET C27 50 2.039 1.957 1.676 - 2TET C28 51 2.094 1.952 1.539 - 2TET C29 52 2.233 1.963 1.511 - 2TET C30 53 2.281 1.968 1.381 - 2TET C31 54 2.191 1.953 1.270 - 2TET O4 55 2.232 1.960 1.138 - 2TET C32 56 2.352 1.884 1.108 - 2TET C33 57 2.060 1.943 1.297 - 2TET C34 58 2.009 1.944 1.431 - 2TET C35 59 2.342 1.978 1.620 - 2TET C36 60 2.447 1.889 1.619 - 2TET C37 61 2.544 1.889 1.718 - 2TET C38 62 2.540 1.990 1.814 - 2TET C39 63 2.439 2.084 1.817 - 2TET C40 64 2.336 2.075 1.723 - 2TET C41 65 2.448 2.197 1.926 - 2TET N2 66 2.321 2.201 1.989 - 2TET C42 67 2.465 2.324 1.841 - 2TET C43 68 2.100 1.904 1.791 - 2TET C44 69 2.036 1.904 1.915 - 2TET H20 70 1.739 2.043 1.829 - 2TET H21 71 1.858 2.049 1.610 - 2TET H22 72 2.386 1.974 1.354 - 2TET H23 73 2.436 1.939 1.153 - 2TET H24 74 2.371 1.880 1.000 - 2TET H25 75 2.353 1.781 1.144 - 2TET H26 76 1.994 1.932 1.212 - 2TET H27 77 1.902 1.932 1.437 - 2TET H28 78 2.458 1.810 1.545 - 2TET H29 79 2.614 1.805 1.721 - 2TET H30 80 2.617 1.988 1.891 - 2TET H31 81 2.246 2.135 1.722 - 2TET H32 82 2.534 2.183 1.992 - 2TET H33 83 2.246 2.246 1.938 - 2TET H34 84 2.383 2.342 1.771 - 2TET H35 85 2.563 2.322 1.791 - 2TET H36 86 2.475 2.410 1.909 - 2TET H37 87 2.193 1.847 1.783 - 2TET H38 88 2.083 1.855 2.001 - 3TET C45 89 2.315 2.230 2.123 - 3TET O5 90 2.414 2.217 2.198 - 3TET C46 91 2.193 2.280 2.188 - 3TET C47 92 2.069 2.258 2.136 - 3TET C48 93 1.961 2.314 2.198 - 3TET C49 94 1.972 2.393 2.310 - 3TET C50 95 1.855 2.458 2.366 - 3TET C51 96 1.813 2.452 2.504 - 3TET C52 97 1.706 2.539 2.546 - 3TET C53 98 1.641 2.626 2.457 - 3TET O6 99 1.533 2.706 2.486 - 3TET C54 100 1.511 2.728 2.625 - 3TET C55 101 1.679 2.622 2.325 - 3TET C56 102 1.786 2.544 2.280 - 3TET C57 103 1.879 2.357 2.600 - 3TET C58 104 1.893 2.391 2.731 - 3TET C59 105 1.943 2.301 2.824 - 3TET C60 106 1.981 2.176 2.789 - 3TET C61 107 1.968 2.136 2.655 - 3TET C62 108 1.923 2.229 2.559 - 3TET C63 109 2.011 1.995 2.620 - 3TET N3 110 2.130 2.003 2.523 - 3TET C64 111 1.882 1.918 2.565 - 3TET C65 112 2.098 2.415 2.367 - 3TET C66 113 2.212 2.365 2.307 - 3TET H39 114 2.068 2.188 2.053 - 3TET H40 115 1.861 2.301 2.160 - 3TET H41 116 1.679 2.537 2.651 - 3TET H42 117 1.473 2.634 2.664 - 3TET H43 118 1.434 2.804 2.639 - 3TET H44 119 1.610 2.761 2.659 - 3TET H45 120 1.644 2.689 2.247 - 3TET H46 121 1.820 2.562 2.178 - 3TET H47 122 1.852 2.484 2.771 - 3TET H48 123 1.956 2.344 2.923 - 3TET H49 124 2.009 2.115 2.874 - 3TET H50 125 1.907 2.192 2.459 - 3TET H51 126 2.044 1.945 2.711 - 3TET H52 127 2.131 2.065 2.443 - 3TET H53 128 1.901 1.811 2.553 - 3TET H54 129 1.856 1.945 2.462 - 3TET H55 130 1.801 1.927 2.638 - 3TET H56 131 2.115 2.467 2.462 - 3TET H57 132 2.311 2.382 2.347 - 4TET C67 133 2.250 1.931 2.547 - 4TET O7 134 2.267 1.876 2.655 - 4TET C68 135 2.352 1.916 2.442 - 4TET C69 136 2.314 1.909 2.304 - 4TET C70 137 2.407 1.876 2.202 - 4TET C71 138 2.540 1.858 2.236 - 4TET C72 139 2.638 1.813 2.131 - 4TET C73 140 2.770 1.857 2.115 - 4TET C74 141 2.851 1.791 2.019 - 4TET C75 142 2.794 1.700 1.932 - 4TET O8 143 2.862 1.640 1.826 - 4TET C76 144 2.919 1.731 1.734 - 4TET C77 145 2.669 1.651 1.951 - 4TET C78 146 2.588 1.710 2.047 - 4TET C79 147 2.835 1.966 2.185 - 4TET C80 148 2.971 1.957 2.227 - 4TET C81 149 3.028 2.072 2.290 - 4TET C82 150 2.957 2.186 2.311 - 4TET C83 151 2.820 2.194 2.280 - 4TET C84 152 2.767 2.084 2.212 - 4TET C85 153 2.742 2.317 2.300 - 4TET N4 154 2.614 2.293 2.370 - 4TET C86 155 2.723 2.397 2.175 - 4TET C87 156 2.582 1.875 2.370 - 4TET C88 157 2.486 1.900 2.473 - 4TET H58 158 2.210 1.927 2.277 - 4TET H59 159 2.373 1.874 2.099 - 4TET H60 160 2.956 1.811 2.007 - 4TET H61 161 3.021 1.753 1.769 - 4TET H62 162 2.862 1.825 1.733 - 4TET H63 163 2.922 1.691 1.632 - 4TET H64 164 2.641 1.569 1.885 - 4TET H65 165 2.488 1.673 2.067 - 4TET H66 166 3.038 1.873 2.217 - 4TET H67 167 3.134 2.071 2.310 - 4TET H68 168 3.002 2.280 2.343 - 4TET H69 169 2.666 2.082 2.173 - 4TET H70 170 2.801 2.384 2.363 - 4TET H71 171 2.541 2.268 2.304 - 4TET H72 172 2.661 2.338 2.105 - 4TET H73 173 2.819 2.423 2.129 - 4TET H74 174 2.671 2.491 2.190 - 4TET H75 175 2.688 1.864 2.390 - 4TET H76 176 2.516 1.911 2.577 - 5CAP C89 177 2.077 2.319 1.520 - 5CAP O9 178 1.948 2.323 1.585 - 5CAP H77 179 2.141 2.234 1.548 - 5CAP H78 180 2.139 2.406 1.539 - 5CAP H79 181 2.052 2.309 1.413 - 6CAP C90 182 2.437 2.455 2.705 - 6CAP C91 183 2.420 2.309 2.672 - 6CAP C92 184 2.275 2.267 2.690 - 6CAP C93 185 2.488 2.216 2.775 - 6CAP O10 186 2.462 2.279 2.539 - 6CAP C94 187 2.593 2.278 2.503 - 6CAP O11 188 2.689 2.279 2.583 - 6CAP H80 189 2.388 2.490 2.796 - 6CAP H81 190 2.403 2.507 2.617 - 6CAP H82 191 2.542 2.485 2.716 - 6CAP H83 192 2.215 2.331 2.624 - 6CAP H84 193 2.239 2.288 2.792 - 6CAP H85 194 2.254 2.162 2.670 - 6CAP H86 195 2.591 2.243 2.797 - 6CAP H87 196 2.426 2.220 2.866 - 6CAP H88 197 2.482 2.111 2.745 - 4.31699 4.31699 4.31699 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90000.0 - 197 - 1TET C1 1 1.380 2.138 1.437 - 1TET O1 2 1.321 2.047 1.375 - 1TET C2 3 1.351 2.145 1.580 - 1TET C3 4 1.239 2.083 1.636 - 1TET C4 5 1.216 2.091 1.771 - 1TET C5 6 1.310 2.150 1.861 - 1TET C6 7 1.268 2.138 1.994 - 1TET C7 8 1.336 2.060 2.089 - 1TET C8 9 1.286 2.048 2.218 - 1TET C9 10 1.171 2.111 2.255 - 1TET O2 11 1.142 2.091 2.383 - 1TET C10 12 1.050 2.174 2.448 - 1TET C11 13 1.101 2.192 2.168 - 1TET C12 14 1.159 2.212 2.036 - 1TET C13 15 1.462 1.989 2.058 - 1TET C14 16 1.465 1.880 1.966 - 1TET C15 17 1.584 1.807 1.956 - 1TET C16 18 1.700 1.837 2.032 - 1TET C17 19 1.691 1.948 2.125 - 1TET C18 20 1.573 2.025 2.136 - 1TET C19 21 1.821 1.989 2.195 - 1TET N1 22 1.919 2.005 2.092 - 1TET C20 23 1.870 1.880 2.282 - 1TET C21 24 1.419 2.217 1.804 - 1TET C22 25 1.443 2.209 1.668 - 1TET H1 26 1.167 2.038 1.567 - 1TET H2 27 1.123 2.051 1.810 - 1TET H3 28 1.339 1.986 2.289 - 1TET H4 29 1.083 2.278 2.444 - 1TET H5 30 1.035 2.146 2.554 - 1TET H6 31 0.962 2.182 2.384 - 1TET H7 32 1.010 2.248 2.188 - 1TET H8 33 1.104 2.277 1.971 - 1TET H9 34 1.369 1.854 1.923 - 1TET H10 35 1.587 1.719 1.893 - 1TET H11 36 1.797 1.788 2.031 - 1TET H12 37 1.572 2.105 2.209 - 1TET H13 38 1.802 2.080 2.252 - 1TET H14 39 1.915 1.954 2.004 - 1TET H15 40 1.786 1.826 2.327 - 1TET H16 41 1.941 1.909 2.360 - 1TET H17 42 1.924 1.804 2.226 - 1TET H18 43 1.497 2.262 1.865 - 1TET H19 44 1.532 2.259 1.630 - 2TET C23 45 1.981 2.128 2.067 - 2TET O3 46 1.970 2.219 2.151 - 2TET C24 47 2.051 2.143 1.938 - 2TET C25 48 2.042 2.258 1.862 - 2TET C26 49 2.099 2.283 1.737 - 2TET C27 50 2.175 2.185 1.674 - 2TET C28 51 2.257 2.214 1.551 - 2TET C29 52 2.391 2.166 1.535 - 2TET C30 53 2.451 2.179 1.415 - 2TET C31 54 2.386 2.244 1.309 - 2TET O4 55 2.460 2.257 1.192 - 2TET C32 56 2.395 2.258 1.069 - 2TET C33 57 2.256 2.301 1.328 - 2TET C34 58 2.190 2.279 1.448 - 2TET C35 59 2.474 2.114 1.647 - 2TET C36 60 2.534 1.988 1.635 - 2TET C37 61 2.621 1.943 1.730 - 2TET C38 62 2.640 2.003 1.848 - 2TET C39 63 2.583 2.130 1.869 - 2TET C40 64 2.495 2.183 1.770 - 2TET C41 65 2.608 2.198 2.004 - 2TET N2 66 2.489 2.260 2.054 - 2TET C42 67 2.729 2.292 1.983 - 2TET C43 68 2.189 2.063 1.751 - 2TET C44 69 2.124 2.042 1.876 - 2TET H20 70 1.984 2.344 1.896 - 2TET H21 71 2.082 2.375 1.682 - 2TET H22 72 2.549 2.133 1.403 - 2TET H23 73 2.293 2.219 1.076 - 2TET H24 74 2.445 2.189 1.000 - 2TET H25 75 2.393 2.359 1.026 - 2TET H26 76 2.209 2.361 1.251 - 2TET H27 77 2.087 2.313 1.456 - 2TET H28 78 2.522 1.926 1.548 - 2TET H29 79 2.672 1.850 1.709 - 2TET H30 80 2.706 1.952 1.917 - 2TET H31 81 2.449 2.281 1.779 - 2TET H32 82 2.638 2.123 2.078 - 2TET H33 83 2.428 2.302 1.984 - 2TET H34 84 2.739 2.357 2.070 - 2TET H35 85 2.715 2.354 1.893 - 2TET H36 86 2.816 2.228 1.966 - 2TET H37 87 2.244 1.978 1.712 - 2TET H38 88 2.145 1.955 1.938 - 3TET C45 89 2.468 2.309 2.180 - 3TET O5 90 2.546 2.283 2.266 - 3TET C46 91 2.359 2.408 2.205 - 3TET C47 92 2.336 2.454 2.336 - 3TET C48 93 2.232 2.545 2.363 - 3TET C49 94 2.148 2.589 2.268 - 3TET C50 95 2.038 2.684 2.292 - 3TET C51 96 1.965 2.685 2.409 - 3TET C52 97 1.858 2.775 2.425 - 3TET C53 98 1.827 2.868 2.323 - 3TET O6 99 1.725 2.963 2.353 - 3TET C54 100 1.683 3.053 2.252 - 3TET C55 101 1.906 2.872 2.211 - 3TET C56 102 2.004 2.778 2.191 - 3TET C57 103 1.974 2.590 2.518 - 3TET C58 104 1.987 2.633 2.649 - 3TET C59 105 1.977 2.544 2.757 - 3TET C60 106 1.969 2.406 2.740 - 3TET C61 107 1.963 2.362 2.606 - 3TET C62 108 1.963 2.451 2.497 - 3TET C63 109 1.949 2.208 2.581 - 3TET N3 110 2.060 2.159 2.502 - 3TET C64 111 1.821 2.176 2.510 - 3TET C65 112 2.175 2.542 2.137 - 3TET C66 113 2.280 2.453 2.104 - 3TET H39 114 2.396 2.409 2.414 - 3TET H40 115 2.227 2.580 2.466 - 3TET H41 116 1.793 2.778 2.513 - 3TET H42 117 1.591 3.101 2.284 - 3TET H43 118 1.664 3.004 2.156 - 3TET H44 119 1.759 3.131 2.237 - 3TET H45 120 1.895 2.951 2.138 - 3TET H46 121 2.062 2.782 2.099 - 3TET H47 122 1.993 2.739 2.670 - 3TET H48 123 1.984 2.583 2.857 - 3TET H49 124 1.959 2.333 2.819 - 3TET H50 125 1.945 2.423 2.393 - 3TET H51 126 1.947 2.154 2.677 - 3TET H52 127 2.054 2.183 2.403 - 3TET H53 128 1.826 2.075 2.468 - 3TET H54 129 1.807 2.244 2.424 - 3TET H55 130 1.732 2.185 2.573 - 3TET H56 131 2.117 2.584 2.055 - 3TET H57 132 2.294 2.430 1.999 - 4TET C67 133 2.131 2.044 2.526 - 4TET O7 134 2.134 1.995 2.639 - 4TET C68 135 2.209 1.987 2.417 - 4TET C69 136 2.261 1.855 2.435 - 4TET C70 137 2.347 1.795 2.342 - 4TET C71 138 2.379 1.863 2.231 - 4TET C72 139 2.453 1.781 2.132 - 4TET C73 140 2.587 1.735 2.141 - 4TET C74 141 2.642 1.676 2.031 - 4TET C75 142 2.566 1.650 1.911 - 4TET O8 143 2.608 1.583 1.806 - 4TET C76 144 2.749 1.563 1.780 - 4TET C77 145 2.434 1.695 1.903 - 4TET C78 146 2.377 1.761 2.017 - 4TET C79 147 2.673 1.769 2.256 - 4TET C80 148 2.745 1.664 2.322 - 4TET C81 149 2.823 1.693 2.439 - 4TET C82 150 2.831 1.829 2.485 - 4TET C83 151 2.759 1.931 2.421 - 4TET C84 152 2.678 1.898 2.307 - 4TET C85 153 2.767 2.068 2.487 - 4TET N4 154 2.632 2.122 2.507 - 4TET C86 155 2.853 2.166 2.400 - 4TET C87 156 2.324 1.987 2.201 - 4TET C88 157 2.240 2.055 2.291 - 4TET H58 158 2.237 1.798 2.524 - 4TET H59 159 2.382 1.694 2.358 - 4TET H60 160 2.749 1.655 2.039 - 4TET H61 161 2.753 1.530 1.676 - 4TET H62 162 2.797 1.489 1.844 - 4TET H63 163 2.804 1.658 1.781 - 4TET H64 164 2.379 1.678 1.810 - 4TET H65 165 2.273 1.790 2.014 - 4TET H66 166 2.744 1.565 2.277 - 4TET H67 167 2.882 1.623 2.496 - 4TET H68 168 2.900 1.838 2.569 - 4TET H69 169 2.619 1.977 2.262 - 4TET H70 170 2.814 2.056 2.585 - 4TET H71 171 2.596 2.181 2.431 - 4TET H72 172 2.809 2.178 2.300 - 4TET H73 173 2.953 2.124 2.396 - 4TET H74 174 2.857 2.264 2.448 - 4TET H75 175 2.345 2.032 2.104 - 4TET H76 176 2.206 2.157 2.284 - 5CAP C89 177 1.488 2.196 1.243 - 5CAP O9 178 1.477 2.216 1.389 - 5CAP H77 179 1.501 2.094 1.208 - 5CAP H78 180 1.569 2.262 1.207 - 5CAP H79 181 1.398 2.238 1.196 - 6CAP C90 182 2.316 2.386 2.723 - 6CAP C91 183 2.421 2.285 2.762 - 6CAP C92 184 2.363 2.179 2.854 - 6CAP C93 185 2.532 2.356 2.836 - 6CAP O10 186 2.463 2.224 2.640 - 6CAP C94 187 2.576 2.146 2.632 - 6CAP O11 188 2.629 2.101 2.729 - 6CAP H80 189 2.248 2.344 2.648 - 6CAP H81 190 2.364 2.476 2.682 - 6CAP H82 191 2.261 2.423 2.810 - 6CAP H83 192 2.318 2.226 2.942 - 6CAP H84 193 2.441 2.113 2.895 - 6CAP H85 194 2.285 2.127 2.800 - 6CAP H86 195 2.603 2.285 2.881 - 6CAP H87 196 2.586 2.418 2.762 - 6CAP H88 197 2.491 2.426 2.909 - 4.33042 4.33042 4.33042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98000.0 - 197 - 1TET C1 1 1.308 2.202 1.472 - 1TET O1 2 1.211 2.193 1.395 - 1TET C2 3 1.295 2.155 1.614 - 1TET C3 4 1.175 2.104 1.664 - 1TET C4 5 1.153 2.064 1.795 - 1TET C5 6 1.256 2.083 1.889 - 1TET C6 7 1.239 2.047 2.025 - 1TET C7 8 1.339 1.991 2.115 - 1TET C8 9 1.314 1.976 2.248 - 1TET C9 10 1.185 2.005 2.299 - 1TET O2 11 1.166 1.986 2.436 - 1TET C10 12 1.055 1.904 2.471 - 1TET C11 13 1.091 2.054 2.215 - 1TET C12 14 1.114 2.082 2.077 - 1TET C13 15 1.468 1.941 2.063 - 1TET C14 16 1.473 1.854 1.957 - 1TET C15 17 1.590 1.797 1.910 - 1TET C16 18 1.708 1.840 1.973 - 1TET C17 19 1.708 1.928 2.081 - 1TET C18 20 1.588 1.982 2.124 - 1TET C19 21 1.838 1.967 2.148 - 1TET N1 22 1.925 2.020 2.045 - 1TET C20 23 1.915 1.842 2.197 - 1TET C21 24 1.374 2.151 1.842 - 1TET C22 25 1.390 2.185 1.709 - 1TET H1 26 1.095 2.080 1.594 - 1TET H2 27 1.067 2.009 1.832 - 1TET H3 28 1.394 1.926 2.304 - 1TET H4 29 1.087 1.801 2.451 - 1TET H5 30 0.960 1.926 2.422 - 1TET H6 31 1.035 1.904 2.579 - 1TET H7 32 0.992 2.083 2.253 - 1TET H8 33 1.035 2.130 2.018 - 1TET H9 34 1.383 1.824 1.903 - 1TET H10 35 1.589 1.725 1.829 - 1TET H11 36 1.802 1.799 1.935 - 1TET H12 37 1.589 2.055 2.206 - 1TET H13 38 1.823 2.036 2.231 - 1TET H14 39 1.919 1.966 1.958 - 1TET H15 40 2.008 1.870 2.249 - 1TET H16 41 1.936 1.764 2.123 - 1TET H17 42 1.857 1.792 2.275 - 1TET H18 43 1.459 2.168 1.908 - 1TET H19 44 1.485 2.232 1.683 - 2TET C23 45 1.968 2.149 2.033 - 2TET O3 46 1.951 2.229 2.122 - 2TET C24 47 2.042 2.178 1.908 - 2TET C25 48 2.055 2.314 1.868 - 2TET C26 49 2.135 2.348 1.759 - 2TET C27 50 2.194 2.247 1.683 - 2TET C28 51 2.275 2.277 1.558 - 2TET C29 52 2.401 2.216 1.533 - 2TET C30 53 2.465 2.237 1.404 - 2TET C31 54 2.406 2.323 1.308 - 2TET O4 55 2.458 2.346 1.185 - 2TET C32 56 2.597 2.325 1.170 - 2TET C33 57 2.290 2.391 1.338 - 2TET C34 58 2.224 2.366 1.459 - 2TET C35 59 2.480 2.138 1.634 - 2TET C36 60 2.541 2.012 1.608 - 2TET C37 61 2.614 1.945 1.708 - 2TET C38 62 2.624 2.000 1.835 - 2TET C39 63 2.574 2.125 1.866 - 2TET C40 64 2.509 2.197 1.760 - 2TET C41 65 2.588 2.182 2.002 - 2TET N2 66 2.474 2.271 2.043 - 2TET C42 67 2.712 2.263 2.009 - 2TET C43 68 2.177 2.114 1.719 - 2TET C44 69 2.107 2.081 1.836 - 2TET H20 70 2.008 2.396 1.921 - 2TET H21 71 2.150 2.448 1.721 - 2TET H22 72 2.561 2.188 1.389 - 2TET H23 73 2.621 2.362 1.070 - 2TET H24 74 2.626 2.220 1.172 - 2TET H25 75 2.662 2.380 1.239 - 2TET H26 76 2.251 2.452 1.258 - 2TET H27 77 2.123 2.406 1.471 - 2TET H28 78 2.530 1.966 1.509 - 2TET H29 79 2.651 1.845 1.687 - 2TET H30 80 2.664 1.936 1.913 - 2TET H31 81 2.474 2.298 1.778 - 2TET H32 82 2.600 2.098 2.072 - 2TET H33 83 2.423 2.315 1.966 - 2TET H34 84 2.697 2.356 1.953 - 2TET H35 85 2.799 2.211 1.970 - 2TET H36 86 2.739 2.297 2.109 - 2TET H37 87 2.224 2.033 1.665 - 2TET H38 88 2.091 1.978 1.863 - 3TET C45 89 2.450 2.303 2.178 - 3TET O5 90 2.495 2.240 2.266 - 3TET C46 91 2.357 2.414 2.200 - 3TET C47 92 2.336 2.467 2.327 - 3TET C48 93 2.246 2.567 2.354 - 3TET C49 94 2.161 2.622 2.251 - 3TET C50 95 2.069 2.736 2.281 - 3TET C51 96 1.985 2.739 2.392 - 3TET C52 97 1.912 2.860 2.414 - 3TET C53 98 1.921 2.970 2.333 - 3TET O6 99 1.858 3.087 2.364 - 3TET C54 100 1.949 3.164 2.443 - 3TET C55 101 1.991 2.957 2.214 - 3TET C56 102 2.061 2.843 2.192 - 3TET C57 103 1.967 2.630 2.492 - 3TET C58 104 1.986 2.648 2.630 - 3TET C59 105 1.971 2.547 2.722 - 3TET C60 106 1.932 2.421 2.681 - 3TET C61 107 1.920 2.394 2.540 - 3TET C62 108 1.938 2.500 2.450 - 3TET C63 109 1.880 2.256 2.491 - 3TET N3 110 1.994 2.193 2.423 - 3TET C64 111 1.752 2.268 2.407 - 3TET C65 112 2.193 2.577 2.120 - 3TET C66 113 2.279 2.467 2.098 - 3TET H39 114 2.399 2.435 2.409 - 3TET H40 115 2.225 2.602 2.454 - 3TET H41 116 1.851 2.867 2.503 - 3TET H42 117 2.042 3.171 2.388 - 3TET H43 118 1.958 3.116 2.541 - 3TET H44 119 1.906 3.262 2.461 - 3TET H45 120 2.003 3.044 2.149 - 3TET H46 121 2.124 2.833 2.104 - 3TET H47 122 2.011 2.747 2.671 - 3TET H48 123 1.988 2.571 2.827 - 3TET H49 124 1.914 2.339 2.750 - 3TET H50 125 1.920 2.473 2.346 - 3TET H51 126 1.862 2.186 2.573 - 3TET H52 127 2.002 2.202 2.322 - 3TET H53 128 1.762 2.350 2.336 - 3TET H54 129 1.666 2.294 2.470 - 3TET H55 130 1.733 2.168 2.368 - 3TET H56 131 2.130 2.611 2.039 - 3TET H57 132 2.292 2.440 1.993 - 4TET C67 133 2.090 2.104 2.470 - 4TET O7 134 2.079 2.074 2.590 - 4TET C68 135 2.185 2.028 2.384 - 4TET C69 136 2.240 1.910 2.430 - 4TET C70 137 2.318 1.833 2.344 - 4TET C71 138 2.352 1.867 2.210 - 4TET C72 139 2.431 1.776 2.123 - 4TET C73 140 2.552 1.708 2.161 - 4TET C74 141 2.599 1.603 2.076 - 4TET C75 142 2.537 1.572 1.959 - 4TET O8 143 2.592 1.486 1.869 - 4TET C76 144 2.681 1.375 1.907 - 4TET C77 145 2.426 1.640 1.915 - 4TET C78 146 2.372 1.743 1.996 - 4TET C79 147 2.632 1.740 2.281 - 4TET C80 148 2.689 1.638 2.362 - 4TET C81 149 2.773 1.673 2.466 - 4TET C82 150 2.796 1.813 2.497 - 4TET C83 151 2.726 1.913 2.427 - 4TET C84 152 2.655 1.880 2.311 - 4TET C85 153 2.753 2.055 2.463 - 4TET N4 154 2.631 2.113 2.490 - 4TET C86 155 2.828 2.129 2.355 - 4TET C87 156 2.298 1.991 2.172 - 4TET C88 157 2.216 2.073 2.253 - 4TET H58 158 2.208 1.880 2.529 - 4TET H59 159 2.352 1.734 2.373 - 4TET H60 160 2.678 1.537 2.110 - 4TET H61 161 2.697 1.305 1.823 - 4TET H62 162 2.646 1.315 1.992 - 4TET H63 163 2.777 1.424 1.924 - 4TET H64 164 2.369 1.614 1.825 - 4TET H65 165 2.282 1.794 1.964 - 4TET H66 166 2.666 1.535 2.340 - 4TET H67 167 2.814 1.603 2.539 - 4TET H68 168 2.863 1.833 2.580 - 4TET H69 169 2.605 1.956 2.253 - 4TET H70 170 2.824 2.062 2.547 - 4TET H71 171 2.583 2.158 2.412 - 4TET H72 172 2.759 2.147 2.272 - 4TET H73 173 2.913 2.073 2.316 - 4TET H74 174 2.866 2.225 2.393 - 4TET H75 175 2.303 2.021 2.068 - 4TET H76 176 2.183 2.166 2.208 - 5CAP C89 177 1.441 2.275 1.294 - 5CAP O9 178 1.427 2.255 1.439 - 5CAP H77 179 1.546 2.298 1.273 - 5CAP H78 180 1.374 2.353 1.258 - 5CAP H79 181 1.410 2.182 1.244 - 6CAP C90 182 2.306 2.384 2.683 - 6CAP C91 183 2.421 2.295 2.729 - 6CAP C92 184 2.367 2.174 2.797 - 6CAP C93 185 2.510 2.377 2.826 - 6CAP O10 186 2.495 2.256 2.610 - 6CAP C94 187 2.591 2.159 2.615 - 6CAP O11 188 2.664 2.144 2.713 - 6CAP H80 189 2.330 2.468 2.617 - 6CAP H81 190 2.262 2.425 2.774 - 6CAP H82 191 2.228 2.329 2.632 - 6CAP H83 192 2.318 2.110 2.723 - 6CAP H84 193 2.295 2.205 2.873 - 6CAP H85 194 2.453 2.118 2.834 - 6CAP H86 195 2.453 2.441 2.893 - 6CAP H87 196 2.572 2.310 2.888 - 6CAP H88 197 2.576 2.447 2.772 - 4.32797 4.32797 4.32797 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108000.0 - 197 - 1TET C1 1 1.962 2.511 1.873 - 1TET O1 2 2.048 2.448 1.810 - 1TET C2 3 1.819 2.469 1.860 - 1TET C3 4 1.774 2.376 1.762 - 1TET C4 5 1.648 2.327 1.769 - 1TET C5 6 1.549 2.371 1.860 - 1TET C6 7 1.411 2.317 1.860 - 1TET C7 8 1.339 2.285 1.983 - 1TET C8 9 1.197 2.266 1.969 - 1TET C9 10 1.128 2.262 1.847 - 1TET O2 11 0.995 2.231 1.857 - 1TET C10 12 0.945 2.160 1.747 - 1TET C11 13 1.202 2.283 1.726 - 1TET C12 14 1.344 2.314 1.738 - 1TET C13 15 1.407 2.276 2.111 - 1TET C14 16 1.380 2.361 2.216 - 1TET C15 17 1.459 2.353 2.330 - 1TET C16 18 1.557 2.251 2.342 - 1TET C17 19 1.574 2.155 2.241 - 1TET C18 20 1.500 2.177 2.127 - 1TET C19 21 1.674 2.045 2.252 - 1TET N1 22 1.770 2.056 2.139 - 1TET C20 23 1.603 1.911 2.260 - 1TET C21 24 1.588 2.475 1.945 - 1TET C22 25 1.722 2.523 1.941 - 1TET H1 26 1.841 2.336 1.688 - 1TET H2 27 1.613 2.249 1.702 - 1TET H3 28 1.146 2.230 2.056 - 1TET H4 29 0.843 2.124 1.750 - 1TET H5 30 1.010 2.073 1.729 - 1TET H6 31 0.952 2.211 1.650 - 1TET H7 32 1.157 2.293 1.627 - 1TET H8 33 1.399 2.335 1.647 - 1TET H9 34 1.304 2.439 2.217 - 1TET H10 35 1.447 2.430 2.404 - 1TET H11 36 1.620 2.258 2.431 - 1TET H12 37 1.507 2.103 2.047 - 1TET H13 38 1.732 2.059 2.343 - 1TET H14 39 1.736 2.092 2.050 - 1TET H15 40 1.669 1.825 2.274 - 1TET H16 41 1.536 1.895 2.174 - 1TET H17 42 1.541 1.916 2.350 - 1TET H18 43 1.521 2.518 2.018 - 1TET H19 44 1.752 2.599 2.012 - 2TET C23 45 1.902 2.002 2.129 - 2TET O3 46 1.969 1.978 2.230 - 2TET C24 47 1.959 1.988 1.991 - 2TET C25 48 1.905 2.040 1.875 - 2TET C26 49 1.959 2.027 1.749 - 2TET C27 50 2.076 1.956 1.734 - 2TET C28 51 2.126 1.943 1.598 - 2TET C29 52 2.265 1.952 1.569 - 2TET C30 53 2.307 1.920 1.439 - 2TET C31 54 2.220 1.891 1.331 - 2TET O4 55 2.260 1.862 1.197 - 2TET C32 56 2.374 1.933 1.150 - 2TET C33 57 2.092 1.888 1.365 - 2TET C34 58 2.042 1.913 1.494 - 2TET C35 59 2.368 1.997 1.661 - 2TET C36 60 2.496 1.939 1.675 - 2TET C37 61 2.598 1.990 1.753 - 2TET C38 62 2.568 2.113 1.819 - 2TET C39 63 2.447 2.179 1.810 - 2TET C40 64 2.349 2.121 1.734 - 2TET C41 65 2.422 2.311 1.886 - 2TET N2 66 2.305 2.298 1.969 - 2TET C42 67 2.400 2.425 1.783 - 2TET C43 68 2.134 1.894 1.847 - 2TET C44 69 2.076 1.916 1.973 - 2TET H20 70 1.815 2.102 1.882 - 2TET H21 71 1.923 2.077 1.660 - 2TET H22 72 2.412 1.918 1.410 - 2TET H23 73 2.366 1.957 1.045 - 2TET H24 74 2.468 1.880 1.159 - 2TET H25 75 2.399 2.024 1.205 - 2TET H26 76 2.020 1.858 1.289 - 2TET H27 77 1.934 1.909 1.513 - 2TET H28 78 2.521 1.843 1.628 - 2TET H29 79 2.695 1.943 1.756 - 2TET H30 80 2.654 2.156 1.869 - 2TET H31 81 2.255 2.174 1.727 - 2TET H32 82 2.513 2.335 1.943 - 2TET H33 83 2.220 2.343 1.937 - 2TET H34 84 2.487 2.420 1.715 - 2TET H35 85 2.399 2.524 1.828 - 2TET H36 86 2.309 2.402 1.726 - 2TET H37 87 2.221 1.833 1.824 - 2TET H38 88 2.125 1.864 2.054 - 3TET C45 89 2.315 2.307 2.112 - 3TET O5 90 2.430 2.310 2.159 - 3TET C46 91 2.192 2.331 2.189 - 3TET C47 92 2.065 2.322 2.131 - 3TET C48 93 1.956 2.368 2.201 - 3TET C49 94 1.967 2.405 2.335 - 3TET C50 95 1.859 2.477 2.407 - 3TET C51 96 1.829 2.468 2.543 - 3TET C52 97 1.738 2.554 2.602 - 3TET C53 98 1.668 2.649 2.523 - 3TET O6 99 1.588 2.733 2.594 - 3TET C54 100 1.488 2.804 2.516 - 3TET C55 101 1.682 2.645 2.388 - 3TET C56 102 1.776 2.561 2.329 - 3TET C57 103 1.898 2.375 2.638 - 3TET C58 104 1.951 2.421 2.758 - 3TET C59 105 2.023 2.327 2.847 - 3TET C60 106 2.048 2.195 2.810 - 3TET C61 107 1.993 2.152 2.685 - 3TET C62 108 1.915 2.241 2.605 - 3TET C63 109 2.015 2.010 2.639 - 3TET N3 110 2.113 2.008 2.536 - 3TET C64 111 1.881 1.944 2.594 - 3TET C65 112 2.093 2.395 2.397 - 3TET C66 113 2.202 2.359 2.320 - 3TET H39 114 2.059 2.299 2.026 - 3TET H40 115 1.860 2.381 2.151 - 3TET H41 116 1.711 2.559 2.707 - 3TET H42 117 1.428 2.737 2.452 - 3TET H43 118 1.538 2.874 2.447 - 3TET H44 119 1.423 2.863 2.581 - 3TET H45 120 1.623 2.705 2.319 - 3TET H46 121 1.802 2.569 2.224 - 3TET H47 122 1.944 2.525 2.789 - 3TET H48 123 2.064 2.357 2.943 - 3TET H49 124 2.104 2.122 2.868 - 3TET H50 125 1.860 2.200 2.522 - 3TET H51 126 2.047 1.959 2.730 - 3TET H52 127 2.088 2.029 2.440 - 3TET H53 128 1.905 1.843 2.559 - 3TET H54 129 1.835 1.996 2.509 - 3TET H55 130 1.805 1.940 2.672 - 3TET H56 131 2.116 2.436 2.494 - 3TET H57 132 2.299 2.359 2.370 - 4TET C67 133 2.237 1.947 2.540 - 4TET O7 134 2.267 1.894 2.647 - 4TET C68 135 2.329 1.931 2.423 - 4TET C69 136 2.289 1.976 2.300 - 4TET C70 137 2.362 1.950 2.189 - 4TET C71 138 2.487 1.884 2.198 - 4TET C72 139 2.550 1.816 2.085 - 4TET C73 140 2.690 1.830 2.052 - 4TET C74 141 2.742 1.757 1.944 - 4TET C75 142 2.668 1.678 1.864 - 4TET O8 143 2.732 1.613 1.767 - 4TET C76 144 2.662 1.509 1.697 - 4TET C77 145 2.528 1.667 1.896 - 4TET C78 146 2.472 1.736 2.004 - 4TET C79 147 2.782 1.920 2.131 - 4TET C80 148 2.912 1.867 2.158 - 4TET C81 149 3.000 1.947 2.232 - 4TET C82 150 2.962 2.079 2.263 - 4TET C83 151 2.835 2.130 2.228 - 4TET C84 152 2.747 2.051 2.155 - 4TET C85 153 2.793 2.266 2.264 - 4TET N4 154 2.666 2.277 2.332 - 4TET C86 155 2.796 2.355 2.142 - 4TET C87 156 2.537 1.851 2.327 - 4TET C88 157 2.451 1.872 2.433 - 4TET H58 158 2.197 2.032 2.290 - 4TET H59 159 2.328 1.978 2.090 - 4TET H60 160 2.848 1.759 1.919 - 4TET H61 161 2.716 1.478 1.607 - 4TET H62 162 2.563 1.535 1.659 - 4TET H63 163 2.649 1.424 1.767 - 4TET H64 164 2.461 1.605 1.837 - 4TET H65 165 2.367 1.718 2.023 - 4TET H66 166 2.931 1.763 2.133 - 4TET H67 167 3.098 1.908 2.255 - 4TET H68 168 3.023 2.146 2.322 - 4TET H69 169 2.650 2.085 2.120 - 4TET H70 170 2.871 2.301 2.333 - 4TET H71 171 2.578 2.259 2.284 - 4TET H72 172 2.725 2.313 2.071 - 4TET H73 173 2.899 2.362 2.105 - 4TET H74 174 2.759 2.455 2.166 - 4TET H75 175 2.634 1.804 2.342 - 4TET H76 176 2.493 1.851 2.531 - 5CAP C89 177 2.125 2.658 1.960 - 5CAP O9 178 1.990 2.602 1.967 - 5CAP H77 179 2.129 2.728 1.876 - 5CAP H78 180 2.196 2.576 1.941 - 5CAP H79 181 2.155 2.705 2.055 - 6CAP C90 182 2.514 2.142 2.708 - 6CAP C91 183 2.492 2.284 2.653 - 6CAP C92 184 2.559 2.382 2.747 - 6CAP C93 185 2.342 2.308 2.665 - 6CAP O10 186 2.532 2.287 2.521 - 6CAP C94 187 2.658 2.269 2.472 - 6CAP O11 188 2.756 2.258 2.541 - 6CAP H80 189 2.618 2.119 2.736 - 6CAP H81 190 2.494 2.072 2.627 - 6CAP H82 191 2.462 2.116 2.800 - 6CAP H83 192 2.662 2.350 2.767 - 6CAP H84 193 2.507 2.400 2.842 - 6CAP H85 194 2.552 2.477 2.695 - 6CAP H86 195 2.304 2.304 2.766 - 6CAP H87 196 2.317 2.406 2.622 - 6CAP H88 197 2.291 2.236 2.600 - 4.33430 4.33430 4.33430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164000.0 - 197 - 1TET C1 1 1.691 2.315 1.646 - 1TET O1 2 1.713 2.302 1.530 - 1TET C2 3 1.621 2.205 1.714 - 1TET C3 4 1.615 2.081 1.649 - 1TET C4 5 1.550 1.969 1.703 - 1TET C5 6 1.488 1.981 1.824 - 1TET C6 7 1.404 1.864 1.871 - 1TET C7 8 1.380 1.833 2.004 - 1TET C8 9 1.286 1.743 2.036 - 1TET C9 10 1.210 1.672 1.948 - 1TET O2 11 1.119 1.574 1.973 - 1TET C10 12 1.053 1.572 2.099 - 1TET C11 13 1.235 1.696 1.817 - 1TET C12 14 1.330 1.796 1.781 - 1TET C13 15 1.453 1.898 2.115 - 1TET C14 16 1.382 1.946 2.226 - 1TET C15 17 1.451 1.999 2.340 - 1TET C16 18 1.592 2.011 2.337 - 1TET C17 19 1.661 1.981 2.223 - 1TET C18 20 1.593 1.920 2.116 - 1TET C19 21 1.809 1.997 2.217 - 1TET N1 22 1.854 2.041 2.082 - 1TET C20 23 1.874 1.865 2.250 - 1TET C21 24 1.487 2.108 1.888 - 1TET C22 25 1.569 2.211 1.848 - 1TET H1 26 1.655 2.075 1.548 - 1TET H2 27 1.550 1.878 1.644 - 1TET H3 28 1.285 1.727 2.144 - 1TET H4 29 1.121 1.562 2.185 - 1TET H5 30 1.000 1.477 2.103 - 1TET H6 31 0.979 1.651 2.111 - 1TET H7 32 1.170 1.648 1.743 - 1TET H8 33 1.333 1.823 1.676 - 1TET H9 34 1.274 1.942 2.221 - 1TET H10 35 1.409 2.030 2.434 - 1TET H11 36 1.640 2.047 2.428 - 1TET H12 37 1.643 1.886 2.026 - 1TET H13 38 1.839 2.070 2.290 - 1TET H14 39 1.843 1.980 2.001 - 1TET H15 40 1.870 1.860 2.360 - 1TET H16 41 1.979 1.880 2.224 - 1TET H17 42 1.833 1.777 2.199 - 1TET H18 43 1.441 2.130 1.984 - 1TET H19 44 1.568 2.303 1.906 - 2TET C23 45 1.891 2.170 2.046 - 2TET O3 46 1.886 2.246 2.137 - 2TET C24 47 1.957 2.191 1.913 - 2TET C25 48 1.976 2.327 1.871 - 2TET C26 49 2.047 2.354 1.756 - 2TET C27 50 2.098 2.247 1.682 - 2TET C28 51 2.175 2.277 1.552 - 2TET C29 52 2.299 2.224 1.520 - 2TET C30 53 2.366 2.248 1.398 - 2TET C31 54 2.313 2.333 1.305 - 2TET O4 55 2.393 2.362 1.197 - 2TET C32 56 2.365 2.483 1.131 - 2TET C33 57 2.185 2.391 1.332 - 2TET C34 58 2.116 2.357 1.453 - 2TET C35 59 2.373 2.145 1.623 - 2TET C36 60 2.411 2.013 1.603 - 2TET C37 61 2.485 1.939 1.693 - 2TET C38 62 2.538 2.002 1.809 - 2TET C39 63 2.504 2.138 1.830 - 2TET C40 64 2.422 2.213 1.740 - 2TET C41 65 2.565 2.198 1.950 - 2TET N2 66 2.471 2.285 2.015 - 2TET C42 67 2.688 2.275 1.906 - 2TET C43 68 2.078 2.115 1.721 - 2TET C44 69 2.000 2.088 1.833 - 2TET H20 70 1.931 2.407 1.928 - 2TET H21 71 2.060 2.457 1.725 - 2TET H22 72 2.459 2.198 1.378 - 2TET H23 73 2.351 2.564 1.203 - 2TET H24 74 2.279 2.474 1.062 - 2TET H25 75 2.451 2.517 1.073 - 2TET H26 76 2.137 2.451 1.257 - 2TET H27 77 2.015 2.398 1.464 - 2TET H28 78 2.386 1.964 1.509 - 2TET H29 79 2.519 1.837 1.674 - 2TET H30 80 2.607 1.947 1.871 - 2TET H31 81 2.402 2.318 1.753 - 2TET H32 82 2.597 2.116 2.015 - 2TET H33 83 2.415 2.343 1.952 - 2TET H34 84 2.660 2.360 1.843 - 2TET H35 85 2.755 2.209 1.852 - 2TET H36 86 2.749 2.321 1.984 - 2TET H37 87 2.102 2.036 1.651 - 2TET H38 88 1.975 1.985 1.860 - 3TET C45 89 2.460 2.318 2.147 - 3TET O5 90 2.535 2.266 2.231 - 3TET C46 91 2.368 2.415 2.202 - 3TET C47 92 2.270 2.472 2.122 - 3TET C48 93 2.191 2.578 2.164 - 3TET C49 94 2.211 2.629 2.295 - 3TET C50 95 2.125 2.747 2.335 - 3TET C51 96 2.057 2.759 2.457 - 3TET C52 97 1.971 2.871 2.480 - 3TET C53 98 1.942 2.965 2.379 - 3TET O6 99 1.847 3.063 2.405 - 3TET C54 100 1.837 3.180 2.314 - 3TET C55 101 2.011 2.950 2.255 - 3TET C56 102 2.099 2.848 2.239 - 3TET C57 103 2.062 2.658 2.563 - 3TET C58 104 2.114 2.685 2.691 - 3TET C59 105 2.113 2.594 2.800 - 3TET C60 106 2.067 2.469 2.770 - 3TET C61 107 2.010 2.431 2.646 - 3TET C62 108 2.014 2.526 2.538 - 3TET C63 109 1.961 2.291 2.622 - 3TET N3 110 2.036 2.215 2.520 - 3TET C64 111 1.808 2.300 2.586 - 3TET C65 112 2.298 2.567 2.382 - 3TET C66 113 2.382 2.467 2.334 - 3TET H39 114 2.265 2.438 2.018 - 3TET H40 115 2.115 2.613 2.095 - 3TET H41 116 1.912 2.873 2.570 - 3TET H42 117 1.938 3.200 2.275 - 3TET H43 118 1.793 3.268 2.360 - 3TET H44 119 1.774 3.152 2.228 - 3TET H45 120 2.002 3.019 2.171 - 3TET H46 121 2.150 2.838 2.145 - 3TET H47 122 2.155 2.783 2.712 - 3TET H48 123 2.152 2.620 2.897 - 3TET H49 124 2.069 2.393 2.847 - 3TET H50 125 1.985 2.497 2.437 - 3TET H51 126 1.960 2.237 2.718 - 3TET H52 127 2.078 2.272 2.447 - 3TET H53 128 1.787 2.333 2.483 - 3TET H54 129 1.754 2.372 2.650 - 3TET H55 130 1.776 2.196 2.587 - 3TET H56 131 2.311 2.606 2.483 - 3TET H57 132 2.453 2.418 2.401 - 4TET C67 133 2.090 2.088 2.533 - 4TET O7 134 2.074 2.032 2.639 - 4TET C68 135 2.167 2.029 2.424 - 4TET C69 136 2.161 2.079 2.292 - 4TET C70 137 2.217 2.004 2.189 - 4TET C71 138 2.270 1.880 2.209 - 4TET C72 139 2.317 1.794 2.101 - 4TET C73 140 2.446 1.728 2.106 - 4TET C74 141 2.489 1.660 1.986 - 4TET C75 142 2.398 1.639 1.878 - 4TET O8 143 2.431 1.575 1.763 - 4TET C76 144 2.555 1.496 1.771 - 4TET C77 145 2.269 1.705 1.877 - 4TET C78 146 2.234 1.775 1.988 - 4TET C79 147 2.538 1.741 2.216 - 4TET C80 148 2.576 1.622 2.287 - 4TET C81 149 2.664 1.626 2.391 - 4TET C82 150 2.726 1.750 2.421 - 4TET C83 151 2.677 1.872 2.361 - 4TET C84 152 2.576 1.861 2.259 - 4TET C85 153 2.725 2.003 2.410 - 4TET N4 154 2.618 2.089 2.460 - 4TET C86 155 2.801 2.067 2.296 - 4TET C87 156 2.268 1.826 2.341 - 4TET C88 157 2.224 1.904 2.444 - 4TET H58 158 2.123 2.178 2.268 - 4TET H59 159 2.216 2.043 2.088 - 4TET H60 160 2.592 1.629 1.992 - 4TET H61 161 2.544 1.423 1.690 - 4TET H62 162 2.565 1.441 1.865 - 4TET H63 163 2.641 1.560 1.748 - 4TET H64 164 2.199 1.694 1.795 - 4TET H65 165 2.143 1.834 1.979 - 4TET H66 166 2.528 1.529 2.261 - 4TET H67 167 2.694 1.539 2.449 - 4TET H68 168 2.801 1.754 2.498 - 4TET H69 169 2.542 1.956 2.217 - 4TET H70 170 2.800 1.988 2.489 - 4TET H71 171 2.581 2.156 2.392 - 4TET H72 172 2.736 2.087 2.211 - 4TET H73 173 2.880 1.997 2.270 - 4TET H74 174 2.840 2.166 2.319 - 4TET H75 175 2.301 1.725 2.357 - 4TET H76 176 2.223 1.858 2.542 - 5CAP C89 177 1.749 2.537 1.640 - 5CAP O9 178 1.713 2.428 1.719 - 5CAP H77 179 1.839 2.516 1.582 - 5CAP H78 180 1.774 2.629 1.692 - 5CAP H79 181 1.664 2.555 1.572 - 6CAP C90 182 2.594 2.296 2.831 - 6CAP C91 183 2.475 2.275 2.739 - 6CAP C92 184 2.404 2.410 2.721 - 6CAP C93 185 2.378 2.189 2.819 - 6CAP O10 186 2.503 2.223 2.611 - 6CAP C94 187 2.584 2.114 2.587 - 6CAP O11 188 2.643 2.047 2.672 - 6CAP H80 189 2.556 2.311 2.932 - 6CAP H81 190 2.643 2.386 2.793 - 6CAP H82 191 2.668 2.217 2.843 - 6CAP H83 192 2.316 2.397 2.656 - 6CAP H84 193 2.473 2.475 2.666 - 6CAP H85 194 2.382 2.458 2.816 - 6CAP H86 195 2.424 2.090 2.829 - 6CAP H87 196 2.365 2.227 2.921 - 6CAP H88 197 2.283 2.180 2.765 - 4.33556 4.33556 4.33556 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182000.0 - 197 - 1TET C1 1 1.933 2.526 1.821 - 1TET O1 2 2.022 2.469 1.760 - 1TET C2 3 1.797 2.474 1.817 - 1TET C3 4 1.761 2.380 1.714 - 1TET C4 5 1.636 2.323 1.724 - 1TET C5 6 1.540 2.359 1.821 - 1TET C6 7 1.404 2.294 1.831 - 1TET C7 8 1.343 2.257 1.955 - 1TET C8 9 1.210 2.200 1.949 - 1TET C9 10 1.139 2.185 1.824 - 1TET O2 11 1.017 2.129 1.827 - 1TET C10 12 0.935 2.117 1.708 - 1TET C11 13 1.204 2.221 1.709 - 1TET C12 14 1.335 2.273 1.710 - 1TET C13 15 1.407 2.271 2.088 - 1TET C14 16 1.359 2.360 2.185 - 1TET C15 17 1.433 2.369 2.306 - 1TET C16 18 1.550 2.293 2.326 - 1TET C17 19 1.590 2.198 2.231 - 1TET C18 20 1.515 2.185 2.110 - 1TET C19 21 1.714 2.114 2.259 - 1TET N1 22 1.791 2.113 2.136 - 1TET C20 23 1.661 1.973 2.287 - 1TET C21 24 1.573 2.462 1.910 - 1TET C22 25 1.698 2.514 1.910 - 1TET H1 26 1.842 2.352 1.647 - 1TET H2 27 1.611 2.242 1.655 - 1TET H3 28 1.173 2.174 2.048 - 1TET H4 29 0.894 2.211 1.668 - 1TET H5 30 0.846 2.064 1.744 - 1TET H6 31 0.985 2.060 1.630 - 1TET H7 32 1.153 2.213 1.614 - 1TET H8 33 1.386 2.299 1.617 - 1TET H9 34 1.272 2.425 2.170 - 1TET H10 35 1.395 2.442 2.377 - 1TET H11 36 1.601 2.307 2.421 - 1TET H12 37 1.536 2.114 2.031 - 1TET H13 38 1.768 2.157 2.345 - 1TET H14 39 1.740 2.122 2.048 - 1TET H15 40 1.602 1.975 2.378 - 1TET H16 41 1.751 1.916 2.318 - 1TET H17 42 1.614 1.927 2.200 - 1TET H18 43 1.496 2.493 1.980 - 1TET H19 44 1.728 2.591 1.980 - 2TET C23 45 1.922 2.063 2.130 - 2TET O3 46 1.984 2.033 2.237 - 2TET C24 47 1.989 2.061 2.002 - 2TET C25 48 1.932 2.125 1.889 - 2TET C26 49 1.990 2.109 1.763 - 2TET C27 50 2.090 2.020 1.741 - 2TET C28 51 2.132 1.992 1.605 - 2TET C29 52 2.260 1.993 1.562 - 2TET C30 53 2.298 1.946 1.435 - 2TET C31 54 2.203 1.911 1.339 - 2TET O4 55 2.250 1.875 1.214 - 2TET C32 56 2.150 1.890 1.110 - 2TET C33 57 2.067 1.913 1.383 - 2TET C34 58 2.038 1.958 1.507 - 2TET C35 59 2.372 2.034 1.647 - 2TET C36 60 2.475 1.950 1.670 - 2TET C37 61 2.580 1.983 1.767 - 2TET C38 62 2.576 2.104 1.833 - 2TET C39 63 2.468 2.192 1.813 - 2TET C40 64 2.367 2.154 1.720 - 2TET C41 65 2.470 2.323 1.879 - 2TET N2 66 2.356 2.339 1.968 - 2TET C42 67 2.459 2.438 1.774 - 2TET C43 68 2.157 1.966 1.849 - 2TET C44 69 2.108 1.996 1.980 - 2TET H20 70 1.847 2.193 1.890 - 2TET H21 71 1.945 2.152 1.674 - 2TET H22 72 2.403 1.947 1.406 - 2TET H23 73 2.062 1.826 1.121 - 2TET H24 74 2.198 1.873 1.013 - 2TET H25 75 2.109 1.991 1.101 - 2TET H26 76 1.988 1.888 1.313 - 2TET H27 77 1.938 1.948 1.549 - 2TET H28 78 2.483 1.857 1.615 - 2TET H29 79 2.660 1.915 1.790 - 2TET H30 80 2.659 2.127 1.898 - 2TET H31 81 2.284 2.223 1.702 - 2TET H32 82 2.563 2.336 1.935 - 2TET H33 83 2.263 2.360 1.928 - 2TET H34 84 2.529 2.418 1.691 - 2TET H35 85 2.494 2.532 1.817 - 2TET H36 86 2.361 2.450 1.728 - 2TET H37 87 2.240 1.898 1.836 - 2TET H38 88 2.152 1.957 2.072 - 3TET C45 89 2.357 2.322 2.105 - 3TET O5 90 2.469 2.303 2.162 - 3TET C46 91 2.233 2.355 2.176 - 3TET C47 92 2.104 2.360 2.112 - 3TET C48 93 1.991 2.403 2.181 - 3TET C49 94 1.997 2.444 2.317 - 3TET C50 95 1.875 2.502 2.384 - 3TET C51 96 1.834 2.480 2.514 - 3TET C52 97 1.715 2.537 2.560 - 3TET C53 98 1.637 2.627 2.490 - 3TET O6 99 1.517 2.682 2.534 - 3TET C54 100 1.458 2.639 2.661 - 3TET C55 101 1.684 2.652 2.356 - 3TET C56 102 1.793 2.587 2.302 - 3TET C57 103 1.902 2.391 2.610 - 3TET C58 104 1.942 2.443 2.734 - 3TET C59 105 2.010 2.360 2.825 - 3TET C60 106 2.041 2.228 2.798 - 3TET C61 107 2.004 2.174 2.675 - 3TET C62 108 1.938 2.257 2.579 - 3TET C63 109 2.034 2.032 2.642 - 3TET N3 110 2.122 2.014 2.530 - 3TET C64 111 1.904 1.956 2.610 - 3TET C65 112 2.122 2.432 2.379 - 3TET C66 113 2.237 2.394 2.312 - 3TET H39 114 2.093 2.333 2.008 - 3TET H40 115 1.894 2.393 2.135 - 3TET H41 116 1.685 2.504 2.659 - 3TET H42 117 1.509 2.674 2.752 - 3TET H43 118 1.446 2.532 2.660 - 3TET H44 119 1.358 2.683 2.669 - 3TET H45 120 1.616 2.712 2.296 - 3TET H46 121 1.824 2.610 2.200 - 3TET H47 122 1.927 2.549 2.757 - 3TET H48 123 2.056 2.405 2.912 - 3TET H49 124 2.102 2.168 2.865 - 3TET H50 125 1.908 2.217 2.482 - 3TET H51 126 2.077 1.996 2.736 - 3TET H52 127 2.088 2.044 2.438 - 3TET H53 128 1.865 1.978 2.510 - 3TET H54 129 1.831 1.988 2.684 - 3TET H55 130 1.919 1.848 2.615 - 3TET H56 131 2.132 2.460 2.483 - 3TET H57 132 2.333 2.402 2.363 - 4TET C67 133 2.251 1.962 2.549 - 4TET O7 134 2.293 1.940 2.660 - 4TET C68 135 2.329 1.921 2.433 - 4TET C69 136 2.312 1.989 2.314 - 4TET C70 137 2.383 1.946 2.197 - 4TET C71 138 2.473 1.838 2.201 - 4TET C72 139 2.544 1.780 2.083 - 4TET C73 140 2.682 1.790 2.070 - 4TET C74 141 2.741 1.726 1.959 - 4TET C75 142 2.664 1.655 1.866 - 4TET O8 143 2.737 1.603 1.765 - 4TET C76 144 2.682 1.496 1.689 - 4TET C77 145 2.525 1.640 1.879 - 4TET C78 146 2.464 1.710 1.991 - 4TET C79 147 2.766 1.862 2.169 - 4TET C80 148 2.882 1.796 2.220 - 4TET C81 149 2.965 1.857 2.314 - 4TET C82 150 2.945 1.991 2.343 - 4TET C83 151 2.836 2.063 2.285 - 4TET C84 152 2.747 2.000 2.193 - 4TET C85 153 2.818 2.219 2.312 - 4TET N4 154 2.687 2.239 2.370 - 4TET C86 155 2.844 2.300 2.185 - 4TET C87 156 2.481 1.768 2.321 - 4TET C88 157 2.416 1.812 2.440 - 4TET H58 158 2.251 2.079 2.316 - 4TET H59 159 2.365 2.006 2.108 - 4TET H60 160 2.847 1.743 1.946 - 4TET H61 161 2.598 1.536 1.631 - 4TET H62 162 2.652 1.414 1.754 - 4TET H63 163 2.756 1.462 1.616 - 4TET H64 164 2.471 1.576 1.810 - 4TET H65 165 2.360 1.705 2.018 - 4TET H66 166 2.898 1.696 2.180 - 4TET H67 167 3.046 1.799 2.357 - 4TET H68 168 3.011 2.045 2.409 - 4TET H69 169 2.668 2.056 2.145 - 4TET H70 170 2.891 2.254 2.384 - 4TET H71 171 2.610 2.248 2.303 - 4TET H72 172 2.850 2.406 2.204 - 4TET H73 173 2.764 2.272 2.115 - 4TET H74 174 2.940 2.274 2.139 - 4TET H75 175 2.540 1.677 2.328 - 4TET H76 176 2.440 1.775 2.539 - 5CAP C89 177 2.080 2.700 1.891 - 5CAP O9 178 1.954 2.637 1.893 - 5CAP H77 179 2.078 2.789 1.955 - 5CAP H78 180 2.101 2.734 1.789 - 5CAP H79 181 2.158 2.631 1.924 - 6CAP C90 182 2.564 2.422 2.752 - 6CAP C91 183 2.499 2.303 2.671 - 6CAP C92 184 2.351 2.314 2.663 - 6CAP C93 185 2.535 2.164 2.738 - 6CAP O10 186 2.547 2.312 2.536 - 6CAP C94 187 2.664 2.262 2.505 - 6CAP O11 188 2.759 2.243 2.579 - 6CAP H80 189 2.541 2.518 2.706 - 6CAP H81 190 2.672 2.412 2.762 - 6CAP H82 191 2.517 2.425 2.852 - 6CAP H83 192 2.323 2.408 2.614 - 6CAP H84 193 2.304 2.307 2.762 - 6CAP H85 194 2.314 2.231 2.602 - 6CAP H86 195 2.641 2.155 2.767 - 6CAP H87 196 2.471 2.152 2.825 - 6CAP H88 197 2.509 2.083 2.670 - 4.33189 4.33189 4.33189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190000.0 - 197 - 1TET C1 1 1.036 2.377 2.079 - 1TET O1 2 0.915 2.367 2.104 - 1TET C2 3 1.098 2.259 2.014 - 1TET C3 4 1.235 2.257 1.993 - 1TET C4 5 1.302 2.150 1.922 - 1TET C5 6 1.223 2.032 1.892 - 1TET C6 7 1.290 1.913 1.839 - 1TET C7 8 1.405 1.855 1.897 - 1TET C8 9 1.469 1.750 1.827 - 1TET C9 10 1.434 1.703 1.702 - 1TET O2 11 1.506 1.601 1.647 - 1TET C10 12 1.462 1.541 1.525 - 1TET C11 13 1.323 1.766 1.651 - 1TET C12 14 1.254 1.873 1.712 - 1TET C13 15 1.460 1.908 2.029 - 1TET C14 16 1.381 1.923 2.146 - 1TET C15 17 1.441 1.972 2.261 - 1TET C16 18 1.577 1.993 2.270 - 1TET C17 19 1.661 1.966 2.165 - 1TET C18 20 1.601 1.930 2.035 - 1TET C19 21 1.810 1.974 2.177 - 1TET N1 22 1.869 2.030 2.058 - 1TET C20 23 1.876 1.837 2.193 - 1TET C21 24 1.082 2.032 1.915 - 1TET C22 25 1.021 2.147 1.963 - 1TET H1 26 1.296 2.341 2.027 - 1TET H2 27 1.410 2.150 1.912 - 1TET H3 28 1.557 1.705 1.869 - 1TET H4 29 1.454 1.616 1.446 - 1TET H5 30 1.361 1.498 1.538 - 1TET H6 31 1.533 1.463 1.497 - 1TET H7 32 1.286 1.739 1.553 - 1TET H8 33 1.168 1.917 1.663 - 1TET H9 34 1.273 1.909 2.151 - 1TET H10 35 1.385 1.996 2.351 - 1TET H11 36 1.614 2.039 2.361 - 1TET H12 37 1.658 1.931 1.943 - 1TET H13 38 1.833 2.032 2.267 - 1TET H14 39 1.864 1.982 1.969 - 1TET H15 40 1.856 1.769 2.110 - 1TET H16 41 1.838 1.788 2.282 - 1TET H17 42 1.983 1.845 2.213 - 1TET H18 43 1.022 1.947 1.887 - 1TET H19 44 0.915 2.149 1.986 - 2TET C23 45 1.937 2.147 2.059 - 2TET O3 46 1.932 2.218 2.162 - 2TET C24 47 2.013 2.192 1.946 - 2TET C25 48 2.042 2.331 1.924 - 2TET C26 49 2.103 2.369 1.806 - 2TET C27 50 2.151 2.276 1.720 - 2TET C28 51 2.218 2.315 1.590 - 2TET C29 52 2.329 2.246 1.537 - 2TET C30 53 2.376 2.281 1.410 - 2TET C31 54 2.328 2.390 1.339 - 2TET O4 55 2.384 2.409 1.211 - 2TET C32 56 2.332 2.503 1.121 - 2TET C33 57 2.216 2.453 1.388 - 2TET C34 58 2.160 2.426 1.514 - 2TET C35 59 2.409 2.148 1.617 - 2TET C36 60 2.440 2.021 1.568 - 2TET C37 61 2.517 1.934 1.646 - 2TET C38 62 2.564 1.976 1.772 - 2TET C39 63 2.538 2.104 1.812 - 2TET C40 64 2.459 2.187 1.733 - 2TET C41 65 2.592 2.155 1.944 - 2TET N2 66 2.485 2.226 2.014 - 2TET C42 67 2.713 2.240 1.922 - 2TET C43 68 2.135 2.141 1.747 - 2TET C44 69 2.064 2.098 1.857 - 2TET H20 70 2.000 2.403 1.994 - 2TET H21 71 2.132 2.473 1.796 - 2TET H22 72 2.467 2.231 1.378 - 2TET H23 73 2.398 2.503 1.033 - 2TET H24 74 2.333 2.604 1.162 - 2TET H25 75 2.234 2.479 1.079 - 2TET H26 76 2.153 2.519 1.330 - 2TET H27 77 2.072 2.479 1.548 - 2TET H28 78 2.404 1.995 1.468 - 2TET H29 79 2.555 1.840 1.607 - 2TET H30 80 2.622 1.913 1.838 - 2TET H31 81 2.432 2.284 1.773 - 2TET H32 82 2.620 2.066 2.000 - 2TET H33 83 2.416 2.276 1.958 - 2TET H34 84 2.678 2.331 1.873 - 2TET H35 85 2.785 2.188 1.857 - 2TET H36 86 2.762 2.267 2.016 - 2TET H37 87 2.182 2.066 1.684 - 2TET H38 88 2.052 1.991 1.867 - 3TET C45 89 2.503 2.281 2.141 - 3TET O5 90 2.592 2.251 2.216 - 3TET C46 91 2.410 2.392 2.185 - 3TET C47 92 2.322 2.457 2.093 - 3TET C48 93 2.246 2.565 2.136 - 3TET C49 94 2.256 2.619 2.263 - 3TET C50 95 2.173 2.740 2.298 - 3TET C51 96 2.104 2.755 2.425 - 3TET C52 97 2.032 2.877 2.444 - 3TET C53 98 2.037 2.985 2.358 - 3TET O6 99 1.968 3.105 2.368 - 3TET C54 100 1.884 3.121 2.481 - 3TET C55 101 2.098 2.961 2.236 - 3TET C56 102 2.169 2.838 2.204 - 3TET C57 103 2.093 2.648 2.525 - 3TET C58 104 2.121 2.667 2.665 - 3TET C59 105 2.088 2.565 2.759 - 3TET C60 106 2.041 2.445 2.719 - 3TET C61 107 2.014 2.423 2.582 - 3TET C62 108 2.043 2.525 2.487 - 3TET C63 109 1.964 2.293 2.530 - 3TET N3 110 2.063 2.227 2.449 - 3TET C64 111 1.834 2.319 2.454 - 3TET C65 112 2.340 2.555 2.355 - 3TET C66 113 2.418 2.445 2.320 - 3TET H39 114 2.319 2.419 1.991 - 3TET H40 115 2.173 2.609 2.069 - 3TET H41 116 1.987 2.898 2.540 - 3TET H42 117 1.839 3.220 2.476 - 3TET H43 118 1.945 3.111 2.572 - 3TET H44 119 1.802 3.049 2.483 - 3TET H45 120 2.108 3.045 2.166 - 3TET H46 121 2.216 2.824 2.108 - 3TET H47 122 2.161 2.762 2.699 - 3TET H48 123 2.081 2.588 2.865 - 3TET H49 124 2.012 2.377 2.798 - 3TET H50 125 2.030 2.505 2.382 - 3TET H51 126 1.938 2.234 2.618 - 3TET H52 127 2.063 2.248 2.349 - 3TET H53 128 1.841 2.358 2.353 - 3TET H54 129 1.768 2.385 2.511 - 3TET H55 130 1.781 2.223 2.446 - 3TET H56 131 2.349 2.594 2.456 - 3TET H57 132 2.493 2.410 2.390 - 4TET C67 133 2.130 2.116 2.489 - 4TET O7 134 2.117 2.073 2.603 - 4TET C68 135 2.213 2.035 2.391 - 4TET C69 136 2.219 2.083 2.259 - 4TET C70 137 2.286 1.995 2.167 - 4TET C71 138 2.348 1.878 2.211 - 4TET C72 139 2.401 1.788 2.106 - 4TET C73 140 2.517 1.707 2.124 - 4TET C74 141 2.554 1.610 2.031 - 4TET C75 142 2.485 1.593 1.911 - 4TET O8 143 2.518 1.500 1.815 - 4TET C76 144 2.602 1.398 1.868 - 4TET C77 145 2.371 1.676 1.890 - 4TET C78 146 2.334 1.769 1.985 - 4TET C79 147 2.608 1.725 2.241 - 4TET C80 148 2.673 1.615 2.304 - 4TET C81 149 2.764 1.635 2.411 - 4TET C82 150 2.799 1.764 2.450 - 4TET C83 151 2.739 1.875 2.383 - 4TET C84 152 2.645 1.850 2.281 - 4TET C85 153 2.789 2.018 2.408 - 4TET N4 154 2.675 2.104 2.446 - 4TET C86 155 2.864 2.072 2.292 - 4TET C87 156 2.344 1.837 2.342 - 4TET C88 157 2.273 1.916 2.433 - 4TET H58 158 2.170 2.173 2.224 - 4TET H59 159 2.297 2.016 2.062 - 4TET H60 160 2.651 1.561 2.038 - 4TET H61 161 2.604 1.307 1.807 - 4TET H62 162 2.567 1.363 1.966 - 4TET H63 163 2.700 1.443 1.885 - 4TET H64 164 2.311 1.666 1.800 - 4TET H65 165 2.253 1.838 1.963 - 4TET H66 166 2.645 1.513 2.278 - 4TET H67 167 2.815 1.553 2.459 - 4TET H68 168 2.873 1.768 2.529 - 4TET H69 169 2.614 1.936 2.222 - 4TET H70 170 2.869 2.016 2.483 - 4TET H71 171 2.622 2.158 2.378 - 4TET H72 172 2.946 2.004 2.264 - 4TET H73 173 2.904 2.171 2.314 - 4TET H74 174 2.799 2.080 2.204 - 4TET H75 175 2.394 1.746 2.374 - 4TET H76 176 2.274 1.876 2.535 - 5CAP C89 177 1.048 2.596 2.185 - 5CAP O9 178 1.108 2.488 2.116 - 5CAP H77 179 1.118 2.655 2.244 - 5CAP H78 180 0.978 2.551 2.256 - 5CAP H79 181 0.996 2.661 2.114 - 6CAP C90 182 2.610 2.343 2.795 - 6CAP C91 183 2.497 2.268 2.720 - 6CAP C92 184 2.381 2.370 2.702 - 6CAP C93 185 2.437 2.149 2.798 - 6CAP O10 186 2.549 2.232 2.585 - 6CAP C94 187 2.650 2.146 2.577 - 6CAP O11 188 2.721 2.102 2.669 - 6CAP H80 189 2.699 2.282 2.817 - 6CAP H81 190 2.570 2.366 2.895 - 6CAP H82 191 2.646 2.432 2.745 - 6CAP H83 192 2.413 2.458 2.646 - 6CAP H84 193 2.354 2.410 2.800 - 6CAP H85 194 2.296 2.326 2.647 - 6CAP H86 195 2.400 2.180 2.897 - 6CAP H87 196 2.360 2.098 2.739 - 6CAP H88 197 2.522 2.083 2.818 - 4.32870 4.32870 4.32870 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198000.0 - 197 - 1TET C1 1 1.968 2.521 1.872 - 1TET O1 2 2.044 2.464 1.798 - 1TET C2 3 1.827 2.489 1.863 - 1TET C3 4 1.773 2.413 1.758 - 1TET C4 5 1.644 2.369 1.752 - 1TET C5 6 1.552 2.401 1.857 - 1TET C6 7 1.405 2.358 1.849 - 1TET C7 8 1.327 2.318 1.966 - 1TET C8 9 1.194 2.289 1.945 - 1TET C9 10 1.137 2.284 1.821 - 1TET O2 11 1.004 2.256 1.823 - 1TET C10 12 0.931 2.334 1.722 - 1TET C11 13 1.213 2.314 1.705 - 1TET C12 14 1.342 2.364 1.722 - 1TET C13 15 1.386 2.298 2.097 - 1TET C14 16 1.331 2.361 2.207 - 1TET C15 17 1.394 2.342 2.331 - 1TET C16 18 1.507 2.260 2.344 - 1TET C17 19 1.552 2.183 2.237 - 1TET C18 20 1.494 2.205 2.112 - 1TET C19 21 1.667 2.086 2.257 - 1TET N1 22 1.756 2.093 2.146 - 1TET C20 23 1.610 1.944 2.282 - 1TET C21 24 1.605 2.479 1.967 - 1TET C22 25 1.736 2.522 1.969 - 1TET H1 26 1.844 2.374 1.686 - 1TET H2 27 1.609 2.303 1.672 - 1TET H3 28 1.130 2.259 2.026 - 1TET H4 29 0.823 2.338 1.740 - 1TET H5 30 0.947 2.296 1.621 - 1TET H6 31 0.971 2.435 1.713 - 1TET H7 32 1.159 2.314 1.610 - 1TET H8 33 1.397 2.408 1.640 - 1TET H9 34 1.244 2.426 2.196 - 1TET H10 35 1.355 2.390 2.420 - 1TET H11 36 1.541 2.248 2.446 - 1TET H12 37 1.528 2.157 2.021 - 1TET H13 38 1.719 2.109 2.350 - 1TET H14 39 1.716 2.132 2.060 - 1TET H15 40 1.687 1.873 2.313 - 1TET H16 41 1.548 1.901 2.203 - 1TET H17 42 1.539 1.961 2.363 - 1TET H18 43 1.540 2.508 2.048 - 1TET H19 44 1.772 2.578 2.054 - 2TET C23 45 1.883 2.037 2.128 - 2TET O3 46 1.954 2.010 2.219 - 2TET C24 47 1.931 2.014 1.990 - 2TET C25 48 1.876 2.082 1.879 - 2TET C26 49 1.934 2.065 1.752 - 2TET C27 50 2.045 1.976 1.727 - 2TET C28 51 2.098 1.951 1.592 - 2TET C29 52 2.237 1.957 1.566 - 2TET C30 53 2.279 1.917 1.436 - 2TET C31 54 2.192 1.878 1.329 - 2TET O4 55 2.252 1.846 1.211 - 2TET C32 56 2.169 1.808 1.100 - 2TET C33 57 2.055 1.884 1.357 - 2TET C34 58 2.011 1.921 1.487 - 2TET C35 59 2.341 2.006 1.665 - 2TET C36 60 2.455 1.932 1.683 - 2TET C37 61 2.558 1.965 1.767 - 2TET C38 62 2.549 2.085 1.839 - 2TET C39 63 2.435 2.167 1.825 - 2TET C40 64 2.336 2.125 1.741 - 2TET C41 65 2.431 2.297 1.891 - 2TET N2 66 2.323 2.292 1.992 - 2TET C42 67 2.429 2.411 1.795 - 2TET C43 68 2.093 1.900 1.835 - 2TET C44 69 2.035 1.920 1.960 - 2TET H20 70 1.795 2.154 1.889 - 2TET H21 71 1.903 2.124 1.667 - 2TET H22 72 2.384 1.926 1.409 - 2TET H23 73 2.073 1.862 1.097 - 2TET H24 74 2.148 1.701 1.092 - 2TET H25 75 2.227 1.827 1.009 - 2TET H26 76 1.980 1.853 1.285 - 2TET H27 77 1.904 1.919 1.504 - 2TET H28 78 2.468 1.839 1.626 - 2TET H29 79 2.647 1.904 1.778 - 2TET H30 80 2.636 2.116 1.896 - 2TET H31 81 2.246 2.183 1.719 - 2TET H32 82 2.522 2.318 1.948 - 2TET H33 83 2.231 2.270 1.953 - 2TET H34 84 2.522 2.411 1.737 - 2TET H35 85 2.422 2.501 1.856 - 2TET H36 86 2.349 2.411 1.722 - 2TET H37 87 2.174 1.829 1.830 - 2TET H38 88 2.073 1.864 2.045 - 3TET C45 89 2.341 2.300 2.126 - 3TET O5 90 2.452 2.301 2.178 - 3TET C46 91 2.224 2.338 2.207 - 3TET C47 92 2.096 2.349 2.144 - 3TET C48 93 1.988 2.391 2.213 - 3TET C49 94 1.999 2.419 2.350 - 3TET C50 95 1.871 2.470 2.411 - 3TET C51 96 1.817 2.423 2.537 - 3TET C52 97 1.703 2.480 2.589 - 3TET C53 98 1.633 2.576 2.523 - 3TET O6 99 1.520 2.620 2.583 - 3TET C54 100 1.419 2.690 2.514 - 3TET C55 101 1.689 2.626 2.399 - 3TET C56 102 1.802 2.573 2.346 - 3TET C57 103 1.878 2.320 2.621 - 3TET C58 104 1.892 2.348 2.761 - 3TET C59 105 1.946 2.252 2.848 - 3TET C60 106 1.996 2.134 2.800 - 3TET C61 107 1.977 2.102 2.662 - 3TET C62 108 1.919 2.197 2.573 - 3TET C63 109 2.035 1.974 2.612 - 3TET N3 110 2.131 1.996 2.501 - 3TET C64 111 1.927 1.879 2.567 - 3TET C65 112 2.118 2.397 2.414 - 3TET C66 113 2.229 2.357 2.341 - 3TET H39 114 2.079 2.338 2.037 - 3TET H40 115 1.895 2.394 2.155 - 3TET H41 116 1.665 2.444 2.684 - 3TET H42 117 1.389 2.627 2.429 - 3TET H43 118 1.455 2.787 2.480 - 3TET H44 119 1.335 2.705 2.584 - 3TET H45 120 1.639 2.709 2.350 - 3TET H46 121 1.840 2.617 2.254 - 3TET H47 122 1.864 2.440 2.811 - 3TET H48 123 1.959 2.275 2.954 - 3TET H49 124 2.036 2.061 2.870 - 3TET H50 125 1.914 2.163 2.471 - 3TET H51 126 2.076 1.925 2.701 - 3TET H52 127 2.093 1.990 2.406 - 3TET H53 128 1.962 1.799 2.504 - 3TET H54 129 1.848 1.924 2.506 - 3TET H55 130 1.875 1.841 2.657 - 3TET H56 131 2.141 2.414 2.519 - 3TET H57 132 2.324 2.338 2.391 - 4TET C67 133 2.263 1.992 2.517 - 4TET O7 134 2.306 1.981 2.631 - 4TET C68 135 2.352 1.964 2.400 - 4TET C69 136 2.307 1.994 2.267 - 4TET C70 137 2.391 1.954 2.165 - 4TET C71 138 2.514 1.886 2.184 - 4TET C72 139 2.578 1.819 2.073 - 4TET C73 140 2.716 1.816 2.050 - 4TET C74 141 2.773 1.720 1.964 - 4TET C75 142 2.688 1.640 1.884 - 4TET O8 143 2.730 1.555 1.785 - 4TET C76 144 2.868 1.542 1.759 - 4TET C77 145 2.551 1.648 1.901 - 4TET C78 146 2.498 1.737 1.992 - 4TET C79 147 2.812 1.901 2.124 - 4TET C80 148 2.929 1.852 2.185 - 4TET C81 149 3.014 1.938 2.257 - 4TET C82 150 2.982 2.076 2.280 - 4TET C83 151 2.856 2.125 2.231 - 4TET C84 152 2.780 2.036 2.148 - 4TET C85 153 2.808 2.267 2.266 - 4TET N4 154 2.685 2.248 2.341 - 4TET C86 155 2.796 2.361 2.136 - 4TET C87 156 2.562 1.871 2.316 - 4TET C88 157 2.482 1.909 2.424 - 4TET H58 158 2.208 2.033 2.247 - 4TET H59 159 2.360 1.973 2.062 - 4TET H60 160 2.881 1.714 1.961 - 4TET H61 161 2.927 1.500 1.841 - 4TET H62 162 2.911 1.638 1.728 - 4TET H63 163 2.868 1.474 1.674 - 4TET H64 164 2.501 1.584 1.829 - 4TET H65 165 2.390 1.739 2.007 - 4TET H66 166 2.961 1.749 2.172 - 4TET H67 167 3.104 1.901 2.303 - 4TET H68 168 3.059 2.130 2.334 - 4TET H69 169 2.684 2.072 2.114 - 4TET H70 170 2.892 2.317 2.315 - 4TET H71 171 2.595 2.241 2.293 - 4TET H72 172 2.732 2.443 2.168 - 4TET H73 173 2.750 2.298 2.061 - 4TET H74 174 2.895 2.392 2.100 - 4TET H75 175 2.662 1.830 2.331 - 4TET H76 176 2.518 1.893 2.525 - 5CAP C89 177 2.134 2.651 1.969 - 5CAP O9 178 2.001 2.601 1.970 - 5CAP H77 179 2.161 2.678 2.071 - 5CAP H78 180 2.132 2.744 1.911 - 5CAP H79 181 2.205 2.575 1.932 - 6CAP C90 182 2.585 2.432 2.724 - 6CAP C91 183 2.522 2.307 2.662 - 6CAP C92 184 2.370 2.319 2.665 - 6CAP C93 185 2.567 2.181 2.739 - 6CAP O10 186 2.552 2.292 2.516 - 6CAP C94 187 2.676 2.269 2.476 - 6CAP O11 188 2.782 2.260 2.542 - 6CAP H80 189 2.566 2.516 2.655 - 6CAP H81 190 2.691 2.417 2.745 - 6CAP H82 191 2.547 2.462 2.821 - 6CAP H83 192 2.329 2.305 2.766 - 6CAP H84 193 2.321 2.249 2.596 - 6CAP H85 194 2.340 2.420 2.633 - 6CAP H86 195 2.530 2.090 2.689 - 6CAP H87 196 2.675 2.173 2.748 - 6CAP H88 197 2.527 2.189 2.841 - 4.33989 4.33989 4.33989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202000.0 - 197 - 1TET C1 1 1.941 2.505 1.856 - 1TET O1 2 2.016 2.443 1.780 - 1TET C2 3 1.794 2.471 1.847 - 1TET C3 4 1.747 2.372 1.757 - 1TET C4 5 1.613 2.339 1.755 - 1TET C5 6 1.516 2.400 1.842 - 1TET C6 7 1.378 2.355 1.843 - 1TET C7 8 1.313 2.306 1.959 - 1TET C8 9 1.179 2.261 1.945 - 1TET C9 10 1.112 2.267 1.822 - 1TET O2 11 0.983 2.221 1.825 - 1TET C10 12 0.932 2.186 1.697 - 1TET C11 13 1.181 2.320 1.712 - 1TET C12 14 1.318 2.360 1.721 - 1TET C13 15 1.387 2.287 2.086 - 1TET C14 16 1.350 2.365 2.194 - 1TET C15 17 1.427 2.376 2.309 - 1TET C16 18 1.534 2.286 2.332 - 1TET C17 19 1.566 2.204 2.225 - 1TET C18 20 1.490 2.202 2.106 - 1TET C19 21 1.674 2.102 2.250 - 1TET N1 22 1.753 2.085 2.128 - 1TET C20 23 1.616 1.965 2.280 - 1TET C21 24 1.565 2.498 1.928 - 1TET C22 25 1.702 2.538 1.931 - 1TET H1 26 1.798 2.316 1.680 - 1TET H2 27 1.578 2.263 1.685 - 1TET H3 28 1.132 2.220 2.034 - 1TET H4 29 0.917 2.268 1.625 - 1TET H5 30 0.840 2.132 1.720 - 1TET H6 31 0.997 2.120 1.640 - 1TET H7 32 1.139 2.326 1.612 - 1TET H8 33 1.366 2.407 1.635 - 1TET H9 34 1.258 2.423 2.189 - 1TET H10 35 1.407 2.447 2.388 - 1TET H11 36 1.582 2.283 2.430 - 1TET H12 37 1.512 2.134 2.024 - 1TET H13 38 1.745 2.137 2.326 - 1TET H14 39 1.694 2.082 2.044 - 1TET H15 40 1.694 1.889 2.296 - 1TET H16 41 1.556 1.934 2.195 - 1TET H17 42 1.553 1.964 2.370 - 1TET H18 43 1.502 2.555 1.997 - 1TET H19 44 1.733 2.620 1.994 - 2TET C23 45 1.873 2.023 2.121 - 2TET O3 46 1.932 2.000 2.224 - 2TET C24 47 1.942 2.007 1.987 - 2TET C25 48 1.877 2.056 1.870 - 2TET C26 49 1.936 2.035 1.743 - 2TET C27 50 2.057 1.968 1.725 - 2TET C28 51 2.112 1.955 1.582 - 2TET C29 52 2.251 1.959 1.552 - 2TET C30 53 2.290 1.953 1.422 - 2TET C31 54 2.202 1.934 1.315 - 2TET O4 55 2.255 1.929 1.188 - 2TET C32 56 2.163 1.911 1.082 - 2TET C33 57 2.067 1.920 1.349 - 2TET C34 58 2.025 1.932 1.478 - 2TET C35 59 2.356 1.994 1.647 - 2TET C36 60 2.471 1.917 1.657 - 2TET C37 61 2.578 1.957 1.739 - 2TET C38 62 2.563 2.069 1.829 - 2TET C39 63 2.448 2.142 1.820 - 2TET C40 64 2.345 2.102 1.728 - 2TET C41 65 2.438 2.270 1.901 - 2TET N2 66 2.326 2.262 1.991 - 2TET C42 67 2.418 2.394 1.820 - 2TET C43 68 2.123 1.922 1.843 - 2TET C44 69 2.067 1.948 1.973 - 2TET H20 70 1.782 2.109 1.868 - 2TET H21 71 1.883 2.074 1.657 - 2TET H22 72 2.394 1.964 1.393 - 2TET H23 73 2.212 1.932 0.986 - 2TET H24 74 2.072 1.972 1.086 - 2TET H25 75 2.131 1.807 1.073 - 2TET H26 76 1.995 1.909 1.270 - 2TET H27 77 1.919 1.922 1.496 - 2TET H28 78 2.486 1.839 1.582 - 2TET H29 79 2.670 1.899 1.733 - 2TET H30 80 2.637 2.090 1.906 - 2TET H31 81 2.261 2.171 1.718 - 2TET H32 82 2.531 2.284 1.956 - 2TET H33 83 2.235 2.278 1.947 - 2TET H34 84 2.394 2.478 1.886 - 2TET H35 85 2.343 2.385 1.740 - 2TET H36 86 2.508 2.418 1.763 - 2TET H37 87 2.220 1.875 1.849 - 2TET H38 88 2.118 1.909 2.062 - 3TET C45 89 2.330 2.274 2.132 - 3TET O5 90 2.440 2.294 2.186 - 3TET C46 91 2.207 2.303 2.205 - 3TET C47 92 2.081 2.303 2.153 - 3TET C48 93 1.970 2.350 2.219 - 3TET C49 94 1.989 2.413 2.341 - 3TET C50 95 1.876 2.482 2.406 - 3TET C51 96 1.828 2.455 2.540 - 3TET C52 97 1.708 2.511 2.578 - 3TET C53 98 1.636 2.599 2.499 - 3TET O6 99 1.513 2.641 2.544 - 3TET C54 100 1.492 2.782 2.552 - 3TET C55 101 1.686 2.629 2.368 - 3TET C56 102 1.800 2.569 2.325 - 3TET C57 103 1.899 2.357 2.623 - 3TET C58 104 1.950 2.395 2.744 - 3TET C59 105 2.027 2.308 2.829 - 3TET C60 106 2.043 2.178 2.790 - 3TET C61 107 1.997 2.135 2.663 - 3TET C62 108 1.923 2.224 2.580 - 3TET C63 109 2.020 1.986 2.618 - 3TET N3 110 2.133 1.981 2.518 - 3TET C64 111 1.896 1.918 2.563 - 3TET C65 112 2.114 2.420 2.402 - 3TET C66 113 2.223 2.365 2.337 - 3TET H39 114 2.068 2.260 2.053 - 3TET H40 115 1.873 2.334 2.173 - 3TET H41 116 1.669 2.483 2.675 - 3TET H42 117 1.564 2.824 2.622 - 3TET H43 118 1.391 2.804 2.586 - 3TET H44 119 1.505 2.830 2.455 - 3TET H45 120 1.630 2.687 2.295 - 3TET H46 121 1.847 2.590 2.228 - 3TET H47 122 1.945 2.498 2.778 - 3TET H48 123 2.064 2.349 2.922 - 3TET H49 124 2.107 2.111 2.847 - 3TET H50 125 1.905 2.194 2.477 - 3TET H51 126 2.053 1.927 2.704 - 3TET H52 127 2.108 1.950 2.424 - 3TET H53 128 1.861 1.969 2.473 - 3TET H54 129 1.814 1.922 2.634 - 3TET H55 130 1.917 1.812 2.545 - 3TET H56 131 2.136 2.465 2.497 - 3TET H57 132 2.324 2.377 2.373 - 4TET C67 133 2.263 1.965 2.538 - 4TET O7 134 2.306 1.966 2.652 - 4TET C68 135 2.351 1.932 2.423 - 4TET C69 136 2.301 1.938 2.290 - 4TET C70 137 2.379 1.901 2.176 - 4TET C71 138 2.508 1.855 2.195 - 4TET C72 139 2.589 1.799 2.083 - 4TET C73 140 2.734 1.803 2.074 - 4TET C74 141 2.805 1.730 1.975 - 4TET C75 142 2.736 1.664 1.878 - 4TET O8 143 2.810 1.606 1.778 - 4TET C76 144 2.745 1.552 1.665 - 4TET C77 145 2.590 1.665 1.873 - 4TET C78 146 2.524 1.736 1.976 - 4TET C79 147 2.818 1.884 2.167 - 4TET C80 148 2.938 1.835 2.227 - 4TET C81 149 3.010 1.908 2.320 - 4TET C82 150 2.967 2.039 2.350 - 4TET C83 151 2.846 2.093 2.282 - 4TET C84 152 2.780 2.017 2.185 - 4TET C85 153 2.813 2.239 2.312 - 4TET N4 154 2.682 2.232 2.374 - 4TET C86 155 2.803 2.324 2.190 - 4TET C87 156 2.563 1.849 2.329 - 4TET C88 157 2.488 1.894 2.440 - 4TET H58 158 2.203 1.980 2.276 - 4TET H59 159 2.331 1.910 2.078 - 4TET H60 160 2.913 1.730 1.968 - 4TET H61 161 2.680 1.629 1.622 - 4TET H62 162 2.686 1.463 1.689 - 4TET H63 163 2.810 1.530 1.579 - 4TET H64 164 2.524 1.628 1.796 - 4TET H65 165 2.417 1.716 1.980 - 4TET H66 166 2.971 1.733 2.209 - 4TET H67 167 3.097 1.871 2.372 - 4TET H68 168 3.030 2.102 2.412 - 4TET H69 169 2.696 2.057 2.130 - 4TET H70 170 2.890 2.280 2.379 - 4TET H71 171 2.598 2.244 2.317 - 4TET H72 172 2.886 2.310 2.120 - 4TET H73 173 2.786 2.427 2.222 - 4TET H74 174 2.715 2.302 2.128 - 4TET H75 175 2.662 1.812 2.352 - 4TET H76 176 2.520 1.882 2.543 - 5CAP C89 177 2.123 2.621 1.943 - 5CAP O9 178 1.981 2.597 1.953 - 5CAP H77 179 2.151 2.662 1.846 - 5CAP H78 180 2.186 2.532 1.946 - 5CAP H79 181 2.158 2.694 2.018 - 6CAP C90 182 2.599 2.447 2.729 - 6CAP C91 183 2.515 2.317 2.693 - 6CAP C92 184 2.368 2.341 2.707 - 6CAP C93 185 2.547 2.204 2.792 - 6CAP O10 186 2.538 2.286 2.553 - 6CAP C94 187 2.663 2.249 2.509 - 6CAP O11 188 2.759 2.238 2.581 - 6CAP H80 189 2.704 2.421 2.742 - 6CAP H81 190 2.561 2.495 2.820 - 6CAP H82 191 2.598 2.523 2.650 - 6CAP H83 192 2.315 2.260 2.656 - 6CAP H84 193 2.343 2.433 2.653 - 6CAP H85 194 2.335 2.350 2.811 - 6CAP H86 195 2.492 2.220 2.886 - 6CAP H87 196 2.512 2.111 2.747 - 6CAP H88 197 2.652 2.206 2.817 - 4.31769 4.31769 4.31769 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242000.0 - 197 - 1TET C1 1 1.977 2.558 1.897 - 1TET O1 2 2.074 2.498 1.847 - 1TET C2 3 1.834 2.508 1.876 - 1TET C3 4 1.807 2.406 1.790 - 1TET C4 5 1.673 2.365 1.762 - 1TET C5 6 1.572 2.419 1.842 - 1TET C6 7 1.432 2.381 1.831 - 1TET C7 8 1.347 2.349 1.943 - 1TET C8 9 1.210 2.333 1.920 - 1TET C9 10 1.155 2.333 1.793 - 1TET O2 11 1.019 2.304 1.791 - 1TET C10 12 0.948 2.298 1.670 - 1TET C11 13 1.234 2.349 1.678 - 1TET C12 14 1.371 2.378 1.700 - 1TET C13 15 1.403 2.336 2.078 - 1TET C14 16 1.350 2.395 2.197 - 1TET C15 17 1.410 2.362 2.325 - 1TET C16 18 1.518 2.282 2.338 - 1TET C17 19 1.579 2.217 2.224 - 1TET C18 20 1.517 2.246 2.095 - 1TET C19 21 1.689 2.112 2.241 - 1TET N1 22 1.776 2.081 2.122 - 1TET C20 23 1.629 1.973 2.308 - 1TET C21 24 1.596 2.512 1.937 - 1TET C22 25 1.730 2.564 1.950 - 1TET H1 26 1.890 2.356 1.741 - 1TET H2 27 1.659 2.289 1.685 - 1TET H3 28 1.146 2.320 2.006 - 1TET H4 29 0.984 2.387 1.617 - 1TET H5 30 0.839 2.306 1.685 - 1TET H6 31 0.963 2.201 1.620 - 1TET H7 32 1.190 2.343 1.579 - 1TET H8 33 1.433 2.402 1.614 - 1TET H9 34 1.277 2.472 2.178 - 1TET H10 35 1.367 2.408 2.414 - 1TET H11 36 1.559 2.262 2.437 - 1TET H12 37 1.561 2.190 2.014 - 1TET H13 38 1.756 2.156 2.315 - 1TET H14 39 1.724 2.083 2.035 - 1TET H15 40 1.587 1.904 2.233 - 1TET H16 41 1.551 1.999 2.380 - 1TET H17 42 1.709 1.914 2.352 - 1TET H18 43 1.515 2.562 1.991 - 1TET H19 44 1.755 2.643 2.020 - 2TET C23 45 1.900 2.028 2.122 - 2TET O3 46 1.956 1.993 2.227 - 2TET C24 47 1.962 2.004 1.992 - 2TET C25 48 1.919 2.070 1.880 - 2TET C26 49 1.975 2.037 1.755 - 2TET C27 50 2.081 1.946 1.740 - 2TET C28 51 2.132 1.906 1.610 - 2TET C29 52 2.269 1.917 1.575 - 2TET C30 53 2.309 1.869 1.450 - 2TET C31 54 2.217 1.833 1.356 - 2TET O4 55 2.274 1.789 1.240 - 2TET C32 56 2.260 1.888 1.144 - 2TET C33 57 2.082 1.822 1.384 - 2TET C34 58 2.039 1.853 1.515 - 2TET C35 59 2.363 1.979 1.667 - 2TET C36 60 2.487 1.911 1.692 - 2TET C37 61 2.578 1.968 1.774 - 2TET C38 62 2.553 2.088 1.842 - 2TET C39 63 2.438 2.162 1.808 - 2TET C40 64 2.344 2.105 1.721 - 2TET C41 65 2.419 2.304 1.861 - 2TET N2 66 2.306 2.310 1.959 - 2TET C42 67 2.379 2.399 1.751 - 2TET C43 68 2.128 1.881 1.857 - 2TET C44 69 2.074 1.913 1.981 - 2TET H20 70 1.839 2.143 1.881 - 2TET H21 71 1.927 2.086 1.671 - 2TET H22 72 2.410 1.888 1.415 - 2TET H23 73 2.275 1.837 1.048 - 2TET H24 74 2.337 1.965 1.141 - 2TET H25 75 2.159 1.930 1.138 - 2TET H26 76 2.007 1.783 1.316 - 2TET H27 77 1.935 1.850 1.544 - 2TET H28 78 2.505 1.813 1.649 - 2TET H29 79 2.667 1.909 1.791 - 2TET H30 80 2.637 2.128 1.899 - 2TET H31 81 2.250 2.155 1.696 - 2TET H32 82 2.510 2.338 1.912 - 2TET H33 83 2.216 2.338 1.921 - 2TET H34 84 2.395 2.503 1.781 - 2TET H35 85 2.274 2.381 1.724 - 2TET H36 86 2.436 2.378 1.660 - 2TET H37 87 2.200 1.801 1.842 - 2TET H38 88 2.103 1.856 2.070 - 3TET C45 89 2.312 2.278 2.095 - 3TET O5 90 2.426 2.249 2.141 - 3TET C46 91 2.199 2.312 2.179 - 3TET C47 92 2.066 2.315 2.126 - 3TET C48 93 1.958 2.355 2.208 - 3TET C49 94 1.976 2.399 2.339 - 3TET C50 95 1.858 2.456 2.411 - 3TET C51 96 1.827 2.436 2.550 - 3TET C52 97 1.717 2.504 2.605 - 3TET C53 98 1.622 2.573 2.526 - 3TET O6 99 1.501 2.627 2.568 - 3TET C54 100 1.437 2.566 2.686 - 3TET C55 101 1.656 2.591 2.388 - 3TET C56 102 1.775 2.544 2.339 - 3TET C57 103 1.904 2.345 2.637 - 3TET C58 104 1.957 2.395 2.756 - 3TET C59 105 2.037 2.307 2.833 - 3TET C60 106 2.059 2.177 2.792 - 3TET C61 107 2.002 2.126 2.678 - 3TET C62 108 1.923 2.212 2.599 - 3TET C63 109 2.025 1.983 2.636 - 3TET N3 110 2.124 1.985 2.530 - 3TET C64 111 1.899 1.911 2.577 - 3TET C65 112 2.103 2.398 2.389 - 3TET C66 113 2.212 2.349 2.319 - 3TET H39 114 2.043 2.308 2.019 - 3TET H40 115 1.863 2.375 2.159 - 3TET H41 116 1.694 2.494 2.710 - 3TET H42 117 1.335 2.602 2.696 - 3TET H43 118 1.501 2.589 2.772 - 3TET H44 119 1.422 2.459 2.674 - 3TET H45 120 1.591 2.657 2.332 - 3TET H46 121 1.804 2.577 2.239 - 3TET H47 122 1.936 2.499 2.777 - 3TET H48 123 2.084 2.341 2.925 - 3TET H49 124 2.124 2.122 2.859 - 3TET H50 125 1.872 2.176 2.510 - 3TET H51 126 2.063 1.927 2.720 - 3TET H52 127 2.091 1.995 2.434 - 3TET H53 128 1.915 1.803 2.574 - 3TET H54 129 1.884 1.952 2.476 - 3TET H55 130 1.816 1.940 2.641 - 3TET H56 131 2.120 2.429 2.492 - 3TET H57 132 2.307 2.357 2.373 - 4TET C67 133 2.263 1.960 2.544 - 4TET O7 134 2.304 1.934 2.656 - 4TET C68 135 2.343 1.926 2.427 - 4TET C69 136 2.294 1.941 2.293 - 4TET C70 137 2.365 1.896 2.186 - 4TET C71 138 2.489 1.834 2.198 - 4TET C72 139 2.564 1.781 2.079 - 4TET C73 140 2.706 1.791 2.065 - 4TET C74 141 2.773 1.726 1.967 - 4TET C75 142 2.702 1.642 1.878 - 4TET O8 143 2.777 1.572 1.787 - 4TET C76 144 2.740 1.596 1.651 - 4TET C77 145 2.563 1.637 1.885 - 4TET C78 146 2.492 1.701 1.987 - 4TET C79 147 2.792 1.882 2.146 - 4TET C80 148 2.907 1.841 2.219 - 4TET C81 149 2.980 1.930 2.291 - 4TET C82 150 2.938 2.065 2.302 - 4TET C83 151 2.825 2.105 2.236 - 4TET C84 152 2.751 2.016 2.158 - 4TET C85 153 2.786 2.247 2.248 - 4TET N4 154 2.662 2.257 2.315 - 4TET C86 155 2.772 2.318 2.118 - 4TET C87 156 2.546 1.827 2.327 - 4TET C88 157 2.472 1.869 2.442 - 4TET H58 158 2.211 2.007 2.274 - 4TET H59 159 2.322 1.913 2.088 - 4TET H60 160 2.879 1.741 1.957 - 4TET H61 161 2.757 1.703 1.634 - 4TET H62 162 2.634 1.571 1.638 - 4TET H63 163 2.806 1.545 1.582 - 4TET H64 164 2.506 1.573 1.817 - 4TET H65 165 2.385 1.689 1.986 - 4TET H66 166 2.947 1.740 2.228 - 4TET H67 167 3.070 1.887 2.334 - 4TET H68 168 2.999 2.132 2.362 - 4TET H69 169 2.661 2.051 2.109 - 4TET H70 170 2.862 2.302 2.304 - 4TET H71 171 2.580 2.231 2.261 - 4TET H72 172 2.731 2.417 2.136 - 4TET H73 173 2.702 2.265 2.053 - 4TET H74 174 2.870 2.326 2.070 - 4TET H75 175 2.641 1.778 2.339 - 4TET H76 176 2.516 1.844 2.538 - 5CAP C89 177 2.114 2.690 2.036 - 5CAP O9 178 1.989 2.670 1.976 - 5CAP H77 179 2.178 2.737 1.960 - 5CAP H78 180 2.154 2.595 2.071 - 5CAP H79 181 2.102 2.760 2.119 - 6CAP C90 182 2.555 2.463 2.668 - 6CAP C91 183 2.491 2.324 2.632 - 6CAP C92 184 2.345 2.343 2.648 - 6CAP C93 185 2.539 2.215 2.729 - 6CAP O10 186 2.518 2.287 2.494 - 6CAP C94 187 2.643 2.285 2.450 - 6CAP O11 188 2.738 2.300 2.518 - 6CAP H80 189 2.564 2.537 2.588 - 6CAP H81 190 2.656 2.453 2.711 - 6CAP H82 191 2.503 2.516 2.749 - 6CAP H83 192 2.316 2.431 2.590 - 6CAP H84 193 2.316 2.364 2.751 - 6CAP H85 194 2.290 2.257 2.608 - 6CAP H86 195 2.507 2.121 2.684 - 6CAP H87 196 2.647 2.218 2.744 - 6CAP H88 197 2.483 2.225 2.823 - 4.33194 4.33194 4.33194 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250000.0 - 197 - 1TET C1 1 1.951 2.498 1.838 - 1TET O1 2 2.043 2.416 1.815 - 1TET C2 3 1.812 2.452 1.835 - 1TET C3 4 1.763 2.354 1.750 - 1TET C4 5 1.626 2.324 1.750 - 1TET C5 6 1.540 2.381 1.846 - 1TET C6 7 1.401 2.344 1.853 - 1TET C7 8 1.335 2.313 1.974 - 1TET C8 9 1.198 2.290 1.986 - 1TET C9 10 1.113 2.297 1.875 - 1TET O2 11 0.979 2.276 1.893 - 1TET C10 12 0.911 2.209 1.789 - 1TET C11 13 1.183 2.328 1.750 - 1TET C12 14 1.319 2.347 1.739 - 1TET C13 15 1.409 2.301 2.101 - 1TET C14 16 1.394 2.395 2.207 - 1TET C15 17 1.468 2.385 2.325 - 1TET C16 18 1.559 2.283 2.341 - 1TET C17 19 1.579 2.188 2.235 - 1TET C18 20 1.502 2.199 2.120 - 1TET C19 21 1.671 2.069 2.246 - 1TET N1 22 1.758 2.046 2.124 - 1TET C20 23 1.594 1.941 2.273 - 1TET C21 24 1.587 2.488 1.924 - 1TET C22 25 1.723 2.524 1.919 - 1TET H1 26 1.828 2.309 1.677 - 1TET H2 27 1.591 2.245 1.683 - 1TET H3 28 1.152 2.274 2.083 - 1TET H4 29 0.968 2.121 1.759 - 1TET H5 30 0.889 2.278 1.708 - 1TET H6 31 0.814 2.179 1.829 - 1TET H7 32 1.133 2.342 1.655 - 1TET H8 33 1.359 2.372 1.641 - 1TET H9 34 1.328 2.476 2.180 - 1TET H10 35 1.448 2.451 2.409 - 1TET H11 36 1.607 2.273 2.439 - 1TET H12 37 1.517 2.128 2.040 - 1TET H13 38 1.745 2.092 2.324 - 1TET H14 39 1.709 2.055 2.035 - 1TET H15 40 1.524 1.919 2.190 - 1TET H16 41 1.532 1.950 2.362 - 1TET H17 42 1.656 1.852 2.279 - 1TET H18 43 1.522 2.546 1.987 - 1TET H19 44 1.753 2.608 1.980 - 2TET C23 45 1.888 2.027 2.122 - 2TET O3 46 1.960 2.017 2.217 - 2TET C24 47 1.953 2.020 1.983 - 2TET C25 48 1.894 2.077 1.869 - 2TET C26 49 1.960 2.067 1.743 - 2TET C27 50 2.081 1.999 1.726 - 2TET C28 51 2.136 1.986 1.588 - 2TET C29 52 2.274 1.981 1.547 - 2TET C30 53 2.311 1.938 1.420 - 2TET C31 54 2.215 1.891 1.327 - 2TET O4 55 2.253 1.843 1.200 - 2TET C32 56 2.158 1.787 1.107 - 2TET C33 57 2.083 1.912 1.359 - 2TET C34 58 2.045 1.946 1.491 - 2TET C35 59 2.385 2.030 1.631 - 2TET C36 60 2.501 1.950 1.634 - 2TET C37 61 2.605 1.996 1.718 - 2TET C38 62 2.590 2.110 1.791 - 2TET C39 63 2.475 2.188 1.785 - 2TET C40 64 2.373 2.151 1.702 - 2TET C41 65 2.454 2.299 1.893 - 2TET N2 66 2.338 2.280 1.979 - 2TET C42 67 2.438 2.432 1.825 - 2TET C43 68 2.140 1.945 1.838 - 2TET C44 69 2.083 1.959 1.963 - 2TET H20 70 1.797 2.127 1.877 - 2TET H21 71 1.906 2.101 1.655 - 2TET H22 72 2.411 1.941 1.379 - 2TET H23 73 2.082 1.861 1.082 - 2TET H24 74 2.102 1.710 1.162 - 2TET H25 75 2.202 1.742 1.018 - 2TET H26 76 2.004 1.889 1.288 - 2TET H27 77 1.940 1.944 1.520 - 2TET H28 78 2.515 1.855 1.583 - 2TET H29 79 2.696 1.936 1.719 - 2TET H30 80 2.673 2.135 1.857 - 2TET H31 81 2.285 2.215 1.697 - 2TET H32 82 2.542 2.295 1.958 - 2TET H33 83 2.249 2.309 1.935 - 2TET H34 84 2.374 2.433 1.736 - 2TET H35 85 2.533 2.464 1.782 - 2TET H36 86 2.400 2.507 1.894 - 2TET H37 87 2.238 1.899 1.824 - 2TET H38 88 2.133 1.926 2.054 - 3TET C45 89 2.346 2.278 2.116 - 3TET O5 90 2.453 2.253 2.174 - 3TET C46 91 2.222 2.317 2.191 - 3TET C47 92 2.096 2.325 2.130 - 3TET C48 93 1.986 2.364 2.201 - 3TET C49 94 1.998 2.404 2.336 - 3TET C50 95 1.882 2.470 2.402 - 3TET C51 96 1.838 2.440 2.536 - 3TET C52 97 1.722 2.511 2.583 - 3TET C53 98 1.660 2.616 2.514 - 3TET O6 99 1.552 2.672 2.575 - 3TET C54 100 1.485 2.771 2.497 - 3TET C55 101 1.709 2.643 2.385 - 3TET C56 102 1.818 2.571 2.333 - 3TET C57 103 1.893 2.342 2.627 - 3TET C58 104 1.928 2.377 2.762 - 3TET C59 105 1.989 2.285 2.845 - 3TET C60 106 2.026 2.159 2.797 - 3TET C61 107 1.996 2.122 2.662 - 3TET C62 108 1.929 2.215 2.578 - 3TET C63 109 2.014 1.972 2.625 - 3TET N3 110 2.107 1.962 2.518 - 3TET C64 111 1.887 1.911 2.580 - 3TET C65 112 2.120 2.387 2.404 - 3TET C66 113 2.231 2.341 2.330 - 3TET H39 114 2.079 2.297 2.026 - 3TET H40 115 1.888 2.363 2.153 - 3TET H41 116 1.681 2.481 2.679 - 3TET H42 117 1.395 2.811 2.543 - 3TET H43 118 1.458 2.720 2.404 - 3TET H44 119 1.550 2.858 2.480 - 3TET H45 120 1.664 2.720 2.324 - 3TET H46 121 1.849 2.606 2.234 - 3TET H47 122 1.908 2.479 2.793 - 3TET H48 123 2.006 2.311 2.949 - 3TET H49 124 2.077 2.085 2.856 - 3TET H50 125 1.898 2.186 2.478 - 3TET H51 126 2.050 1.914 2.711 - 3TET H52 127 2.079 1.961 2.421 - 3TET H53 128 1.848 1.967 2.494 - 3TET H54 129 1.810 1.928 2.655 - 3TET H55 130 1.886 1.805 2.557 - 3TET H56 131 2.124 2.420 2.507 - 3TET H57 132 2.327 2.329 2.380 - 4TET C67 133 2.242 1.936 2.537 - 4TET O7 134 2.284 1.917 2.651 - 4TET C68 135 2.338 1.906 2.423 - 4TET C69 136 2.317 1.962 2.294 - 4TET C70 137 2.408 1.931 2.188 - 4TET C71 138 2.522 1.850 2.208 - 4TET C72 139 2.600 1.797 2.097 - 4TET C73 140 2.737 1.815 2.081 - 4TET C74 141 2.799 1.739 1.975 - 4TET C75 142 2.728 1.667 1.880 - 4TET O8 143 2.797 1.611 1.779 - 4TET C76 144 2.724 1.554 1.669 - 4TET C77 145 2.588 1.661 1.898 - 4TET C78 146 2.530 1.730 2.001 - 4TET C79 147 2.810 1.898 2.177 - 4TET C80 148 2.925 1.856 2.243 - 4TET C81 149 3.003 1.944 2.318 - 4TET C82 150 2.960 2.080 2.336 - 4TET C83 151 2.841 2.121 2.278 - 4TET C84 152 2.769 2.032 2.197 - 4TET C85 153 2.791 2.260 2.302 - 4TET N4 154 2.662 2.256 2.365 - 4TET C86 155 2.771 2.337 2.164 - 4TET C87 156 2.553 1.811 2.335 - 4TET C88 157 2.466 1.841 2.443 - 4TET H58 158 2.238 2.033 2.272 - 4TET H59 159 2.393 1.965 2.086 - 4TET H60 160 2.906 1.754 1.967 - 4TET H61 161 2.784 1.542 1.579 - 4TET H62 162 2.633 1.612 1.647 - 4TET H63 163 2.697 1.455 1.708 - 4TET H64 164 2.529 1.603 1.827 - 4TET H65 165 2.424 1.722 2.016 - 4TET H66 166 2.967 1.755 2.234 - 4TET H67 167 3.093 1.919 2.372 - 4TET H68 168 3.010 2.157 2.395 - 4TET H69 169 2.681 2.074 2.149 - 4TET H70 170 2.859 2.313 2.367 - 4TET H71 171 2.583 2.249 2.301 - 4TET H72 172 2.866 2.333 2.110 - 4TET H73 173 2.751 2.445 2.179 - 4TET H74 174 2.687 2.300 2.104 - 4TET H75 175 2.643 1.754 2.351 - 4TET H76 176 2.497 1.808 2.541 - 5CAP C89 177 2.103 2.678 1.844 - 5CAP O9 178 1.973 2.624 1.877 - 5CAP H77 179 2.126 2.759 1.913 - 5CAP H78 180 2.090 2.716 1.741 - 5CAP H79 181 2.183 2.606 1.853 - 6CAP C90 182 2.556 2.428 2.735 - 6CAP C91 183 2.479 2.299 2.677 - 6CAP C92 184 2.324 2.319 2.687 - 6CAP C93 185 2.511 2.171 2.770 - 6CAP O10 186 2.515 2.270 2.541 - 6CAP C94 187 2.645 2.249 2.498 - 6CAP O11 188 2.741 2.225 2.571 - 6CAP H80 189 2.664 2.407 2.735 - 6CAP H81 190 2.519 2.452 2.836 - 6CAP H82 191 2.537 2.513 2.670 - 6CAP H83 192 2.296 2.416 2.645 - 6CAP H84 193 2.296 2.319 2.793 - 6CAP H85 194 2.274 2.243 2.626 - 6CAP H86 195 2.615 2.138 2.757 - 6CAP H87 196 2.491 2.188 2.876 - 6CAP H88 197 2.444 2.091 2.737 - 4.33403 4.33403 4.33403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260000.0 - 197 - 1TET C1 1 1.346 2.046 1.467 - 1TET O1 2 1.455 2.070 1.415 - 1TET C2 3 1.332 2.063 1.614 - 1TET C3 4 1.206 2.042 1.678 - 1TET C4 5 1.196 2.058 1.817 - 1TET C5 6 1.310 2.100 1.893 - 1TET C6 7 1.292 2.133 2.037 - 1TET C7 8 1.371 2.062 2.135 - 1TET C8 9 1.366 2.099 2.269 - 1TET C9 10 1.272 2.199 2.312 - 1TET O2 11 1.261 2.222 2.446 - 1TET C10 12 1.127 2.233 2.506 - 1TET C11 13 1.189 2.258 2.212 - 1TET C12 14 1.198 2.229 2.074 - 1TET C13 15 1.468 1.952 2.096 - 1TET C14 16 1.432 1.844 2.008 - 1TET C15 17 1.529 1.757 1.963 - 1TET C16 18 1.665 1.774 2.003 - 1TET C17 19 1.699 1.880 2.088 - 1TET C18 20 1.602 1.966 2.135 - 1TET C19 21 1.841 1.899 2.136 - 1TET N1 22 1.904 1.961 2.029 - 1TET C20 23 1.922 1.764 2.173 - 1TET C21 24 1.435 2.108 1.831 - 1TET C22 25 1.443 2.090 1.693 - 1TET H1 26 1.122 2.008 1.618 - 1TET H2 27 1.104 2.037 1.868 - 1TET H3 28 1.427 2.049 2.344 - 1TET H4 29 1.108 2.143 2.567 - 1TET H5 30 1.041 2.248 2.439 - 1TET H6 31 1.122 2.321 2.571 - 1TET H7 32 1.116 2.334 2.241 - 1TET H8 33 1.137 2.294 2.011 - 1TET H9 34 1.329 1.830 1.981 - 1TET H10 35 1.510 1.676 1.893 - 1TET H11 36 1.738 1.705 1.962 - 1TET H12 37 1.626 2.045 2.205 - 1TET H13 38 1.842 1.965 2.225 - 1TET H14 39 1.920 1.906 1.944 - 1TET H15 40 1.880 1.701 2.251 - 1TET H16 41 2.025 1.789 2.199 - 1TET H17 42 1.933 1.703 2.083 - 1TET H18 43 1.528 2.132 1.884 - 1TET H19 44 1.537 2.099 1.641 - 2TET C23 45 1.952 2.086 2.023 - 2TET O3 46 1.925 2.172 2.106 - 2TET C24 47 2.038 2.132 1.904 - 2TET C25 48 2.053 2.268 1.866 - 2TET C26 49 2.131 2.300 1.754 - 2TET C27 50 2.210 2.201 1.686 - 2TET C28 51 2.287 2.236 1.567 - 2TET C29 52 2.421 2.192 1.538 - 2TET C30 53 2.470 2.211 1.407 - 2TET C31 54 2.402 2.282 1.309 - 2TET O4 55 2.468 2.314 1.195 - 2TET C32 56 2.377 2.346 1.091 - 2TET C33 57 2.281 2.338 1.353 - 2TET C34 58 2.224 2.311 1.476 - 2TET C35 59 2.501 2.113 1.635 - 2TET C36 60 2.558 1.989 1.599 - 2TET C37 61 2.627 1.921 1.698 - 2TET C38 62 2.651 1.978 1.825 - 2TET C39 63 2.589 2.097 1.856 - 2TET C40 64 2.512 2.166 1.767 - 2TET C41 65 2.619 2.163 1.997 - 2TET N2 66 2.501 2.239 2.037 - 2TET C42 67 2.746 2.248 1.987 - 2TET C43 68 2.206 2.071 1.738 - 2TET C44 69 2.112 2.043 1.837 - 2TET H20 70 2.001 2.351 1.913 - 2TET H21 71 2.136 2.405 1.726 - 2TET H22 72 2.565 2.163 1.388 - 2TET H23 73 2.335 2.447 1.099 - 2TET H24 74 2.297 2.273 1.075 - 2TET H25 75 2.427 2.347 0.994 - 2TET H26 76 2.216 2.392 1.285 - 2TET H27 77 2.123 2.348 1.487 - 2TET H28 78 2.554 1.953 1.496 - 2TET H29 79 2.675 1.829 1.667 - 2TET H30 80 2.720 1.927 1.891 - 2TET H31 81 2.453 2.252 1.795 - 2TET H32 82 2.628 2.080 2.068 - 2TET H33 83 2.424 2.238 1.970 - 2TET H34 84 2.833 2.182 1.986 - 2TET H35 85 2.757 2.305 2.079 - 2TET H36 86 2.748 2.324 1.908 - 2TET H37 87 2.263 1.990 1.695 - 2TET H38 88 2.114 1.937 1.856 - 3TET C45 89 2.473 2.280 2.164 - 3TET O5 90 2.554 2.258 2.250 - 3TET C46 91 2.359 2.373 2.184 - 3TET C47 92 2.292 2.436 2.076 - 3TET C48 93 2.198 2.537 2.097 - 3TET C49 94 2.162 2.571 2.233 - 3TET C50 95 2.074 2.691 2.267 - 3TET C51 96 1.972 2.695 2.370 - 3TET C52 97 1.891 2.812 2.381 - 3TET C53 98 1.916 2.924 2.304 - 3TET O6 99 1.849 3.043 2.301 - 3TET C54 100 1.787 3.088 2.420 - 3TET C55 101 2.015 2.919 2.206 - 3TET C56 102 2.091 2.806 2.193 - 3TET C57 103 1.947 2.588 2.462 - 3TET C58 104 1.961 2.622 2.603 - 3TET C59 105 1.958 2.524 2.702 - 3TET C60 106 1.925 2.392 2.663 - 3TET C61 107 1.907 2.360 2.533 - 3TET C62 108 1.919 2.455 2.431 - 3TET C63 109 1.881 2.214 2.491 - 3TET N3 110 1.989 2.161 2.417 - 3TET C64 111 1.753 2.202 2.405 - 3TET C65 112 2.223 2.496 2.335 - 3TET C66 113 2.321 2.403 2.315 - 3TET H39 114 2.316 2.427 1.970 - 3TET H40 115 2.159 2.590 2.009 - 3TET H41 116 1.806 2.812 2.448 - 3TET H42 117 1.855 3.083 2.506 - 3TET H43 118 1.690 3.043 2.443 - 3TET H44 119 1.766 3.194 2.401 - 3TET H45 120 2.041 3.002 2.142 - 3TET H46 121 2.173 2.808 2.123 - 3TET H47 122 1.983 2.724 2.631 - 3TET H48 123 1.978 2.545 2.806 - 3TET H49 124 1.928 2.314 2.738 - 3TET H50 125 1.924 2.423 2.327 - 3TET H51 126 1.866 2.155 2.581 - 3TET H52 127 1.989 2.175 2.317 - 3TET H53 128 1.756 2.274 2.323 - 3TET H54 129 1.666 2.224 2.468 - 3TET H55 130 1.748 2.097 2.375 - 3TET H56 131 2.194 2.519 2.438 - 3TET H57 132 2.369 2.356 2.400 - 4TET C67 133 2.103 2.104 2.474 - 4TET O7 134 2.107 2.091 2.598 - 4TET C68 135 2.210 2.042 2.390 - 4TET C69 136 2.292 1.944 2.445 - 4TET C70 137 2.386 1.881 2.367 - 4TET C71 138 2.396 1.906 2.236 - 4TET C72 139 2.481 1.812 2.153 - 4TET C73 140 2.616 1.762 2.197 - 4TET C74 141 2.678 1.669 2.115 - 4TET C75 142 2.623 1.627 1.991 - 4TET O8 143 2.683 1.516 1.922 - 4TET C76 144 2.655 1.500 1.788 - 4TET C77 145 2.498 1.690 1.948 - 4TET C78 146 2.432 1.781 2.025 - 4TET C79 147 2.686 1.809 2.316 - 4TET C80 148 2.726 1.719 2.413 - 4TET C81 149 2.782 1.764 2.530 - 4TET C82 150 2.802 1.900 2.558 - 4TET C83 151 2.760 1.994 2.466 - 4TET C84 152 2.705 1.948 2.346 - 4TET C85 153 2.771 2.142 2.498 - 4TET N4 154 2.636 2.190 2.518 - 4TET C86 155 2.849 2.220 2.394 - 4TET C87 156 2.308 1.997 2.176 - 4TET C88 157 2.212 2.068 2.252 - 4TET H58 158 2.285 1.919 2.550 - 4TET H59 159 2.443 1.799 2.407 - 4TET H60 160 2.775 1.629 2.142 - 4TET H61 161 2.738 1.443 1.746 - 4TET H62 162 2.647 1.594 1.731 - 4TET H63 163 2.569 1.434 1.770 - 4TET H64 164 2.456 1.656 1.855 - 4TET H65 165 2.336 1.807 1.981 - 4TET H66 166 2.722 1.610 2.400 - 4TET H67 167 2.809 1.696 2.610 - 4TET H68 168 2.844 1.927 2.653 - 4TET H69 169 2.675 2.026 2.277 - 4TET H70 170 2.826 2.154 2.592 - 4TET H71 171 2.580 2.220 2.437 - 4TET H72 172 2.781 2.248 2.312 - 4TET H73 173 2.929 2.164 2.346 - 4TET H74 174 2.889 2.312 2.439 - 4TET H75 175 2.310 2.018 2.070 - 4TET H76 176 2.148 2.139 2.202 - 5CAP C89 177 1.244 2.012 1.252 - 5CAP O9 178 1.238 2.011 1.399 - 5CAP H77 179 1.263 2.116 1.222 - 5CAP H78 180 1.151 1.968 1.216 - 5CAP H79 181 1.318 1.947 1.202 - 6CAP C90 182 2.263 2.391 2.698 - 6CAP C91 183 2.393 2.318 2.743 - 6CAP C92 184 2.348 2.228 2.861 - 6CAP C93 185 2.499 2.416 2.795 - 6CAP O10 186 2.446 2.246 2.632 - 6CAP C94 187 2.568 2.191 2.638 - 6CAP O11 188 2.616 2.144 2.736 - 6CAP H80 189 2.278 2.472 2.626 - 6CAP H81 190 2.224 2.434 2.790 - 6CAP H82 191 2.195 2.317 2.655 - 6CAP H83 192 2.253 2.182 2.832 - 6CAP H84 193 2.326 2.295 2.945 - 6CAP H85 194 2.413 2.143 2.883 - 6CAP H86 195 2.453 2.491 2.859 - 6CAP H87 196 2.577 2.368 2.853 - 6CAP H88 197 2.538 2.475 2.711 - 4.33252 4.33252 4.33252 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266000.0 - 197 - 1TET C1 1 1.987 2.633 1.893 - 1TET O1 2 2.083 2.564 1.872 - 1TET C2 3 1.856 2.567 1.883 - 1TET C3 4 1.835 2.456 1.797 - 1TET C4 5 1.707 2.396 1.791 - 1TET C5 6 1.598 2.443 1.877 - 1TET C6 7 1.462 2.387 1.859 - 1TET C7 8 1.380 2.342 1.963 - 1TET C8 9 1.252 2.287 1.940 - 1TET C9 10 1.197 2.278 1.814 - 1TET O2 11 1.079 2.214 1.811 - 1TET C10 12 1.030 2.173 1.679 - 1TET C11 13 1.272 2.329 1.708 - 1TET C12 14 1.404 2.384 1.734 - 1TET C13 15 1.435 2.328 2.100 - 1TET C14 16 1.371 2.381 2.212 - 1TET C15 17 1.408 2.333 2.339 - 1TET C16 18 1.524 2.254 2.356 - 1TET C17 19 1.586 2.198 2.246 - 1TET C18 20 1.545 2.241 2.119 - 1TET C19 21 1.693 2.097 2.274 - 1TET N1 22 1.770 2.074 2.152 - 1TET C20 23 1.628 1.964 2.308 - 1TET C21 24 1.625 2.545 1.962 - 1TET C22 25 1.747 2.612 1.959 - 1TET H1 26 1.914 2.409 1.740 - 1TET H2 27 1.686 2.316 1.721 - 1TET H3 28 1.197 2.244 2.023 - 1TET H4 29 1.105 2.104 1.638 - 1TET H5 30 1.025 2.255 1.606 - 1TET H6 31 0.932 2.125 1.689 - 1TET H7 32 1.230 2.325 1.609 - 1TET H8 33 1.457 2.421 1.646 - 1TET H9 34 1.283 2.444 2.202 - 1TET H10 35 1.365 2.370 2.431 - 1TET H11 36 1.555 2.232 2.458 - 1TET H12 37 1.585 2.199 2.028 - 1TET H13 38 1.767 2.133 2.346 - 1TET H14 39 1.717 2.074 2.065 - 1TET H15 40 1.562 1.936 2.226 - 1TET H16 41 1.571 1.968 2.401 - 1TET H17 42 1.705 1.889 2.326 - 1TET H18 43 1.543 2.577 2.026 - 1TET H19 44 1.761 2.686 2.038 - 2TET C23 45 1.894 2.022 2.149 - 2TET O3 46 1.942 1.994 2.256 - 2TET C24 47 1.957 1.987 2.017 - 2TET C25 48 1.901 2.054 1.905 - 2TET C26 49 1.949 2.029 1.774 - 2TET C27 50 2.055 1.939 1.749 - 2TET C28 51 2.097 1.915 1.610 - 2TET C29 52 2.230 1.936 1.566 - 2TET C30 53 2.273 1.884 1.442 - 2TET C31 54 2.176 1.826 1.352 - 2TET O4 55 2.219 1.780 1.230 - 2TET C32 56 2.360 1.757 1.204 - 2TET C33 57 2.046 1.811 1.394 - 2TET C34 58 2.010 1.858 1.520 - 2TET C35 59 2.334 2.002 1.651 - 2TET C36 60 2.458 1.937 1.668 - 2TET C37 61 2.561 1.987 1.736 - 2TET C38 62 2.537 2.112 1.797 - 2TET C39 63 2.414 2.181 1.795 - 2TET C40 64 2.310 2.121 1.722 - 2TET C41 65 2.399 2.307 1.869 - 2TET N2 66 2.286 2.302 1.963 - 2TET C42 67 2.380 2.408 1.754 - 2TET C43 68 2.107 1.868 1.856 - 2TET C44 69 2.061 1.886 1.991 - 2TET H20 70 1.833 2.136 1.922 - 2TET H21 71 1.907 2.081 1.688 - 2TET H22 72 2.378 1.906 1.424 - 2TET H23 73 2.365 1.725 1.100 - 2TET H24 74 2.405 1.686 1.273 - 2TET H25 75 2.415 1.851 1.210 - 2TET H26 76 1.974 1.760 1.330 - 2TET H27 77 1.905 1.853 1.547 - 2TET H28 78 2.481 1.843 1.621 - 2TET H29 79 2.660 1.944 1.750 - 2TET H30 80 2.627 2.152 1.844 - 2TET H31 81 2.210 2.161 1.724 - 2TET H32 82 2.490 2.325 1.927 - 2TET H33 83 2.195 2.332 1.927 - 2TET H34 84 2.469 2.403 1.688 - 2TET H35 85 2.371 2.509 1.795 - 2TET H36 86 2.283 2.402 1.704 - 2TET H37 87 2.181 1.791 1.835 - 2TET H38 88 2.104 1.840 2.078 - 3TET C45 89 2.302 2.306 2.101 - 3TET O5 90 2.414 2.304 2.155 - 3TET C46 91 2.184 2.345 2.179 - 3TET C47 92 2.054 2.341 2.121 - 3TET C48 93 1.940 2.362 2.198 - 3TET C49 94 1.951 2.389 2.331 - 3TET C50 95 1.831 2.428 2.409 - 3TET C51 96 1.817 2.414 2.549 - 3TET C52 97 1.707 2.480 2.610 - 3TET C53 98 1.619 2.568 2.544 - 3TET O6 99 1.523 2.634 2.616 - 3TET C54 100 1.487 2.768 2.579 - 3TET C55 101 1.634 2.584 2.411 - 3TET C56 102 1.735 2.509 2.344 - 3TET C57 103 1.892 2.326 2.642 - 3TET C58 104 1.942 2.370 2.767 - 3TET C59 105 2.028 2.291 2.846 - 3TET C60 106 2.060 2.163 2.807 - 3TET C61 107 2.002 2.112 2.690 - 3TET C62 108 1.929 2.198 2.602 - 3TET C63 109 2.036 1.966 2.649 - 3TET N3 110 2.125 1.969 2.530 - 3TET C64 111 1.909 1.893 2.604 - 3TET C65 112 2.080 2.384 2.392 - 3TET C66 113 2.199 2.361 2.318 - 3TET H39 114 2.040 2.322 2.015 - 3TET H40 115 1.843 2.357 2.150 - 3TET H41 116 1.689 2.470 2.716 - 3TET H42 117 1.581 2.826 2.578 - 3TET H43 118 1.418 2.808 2.653 - 3TET H44 119 1.445 2.775 2.478 - 3TET H45 120 1.564 2.642 2.351 - 3TET H46 121 1.730 2.517 2.237 - 3TET H47 122 1.916 2.469 2.803 - 3TET H48 123 2.055 2.336 2.941 - 3TET H49 124 2.125 2.096 2.865 - 3TET H50 125 1.886 2.162 2.509 - 3TET H51 126 2.077 1.904 2.730 - 3TET H52 127 2.080 1.996 2.443 - 3TET H53 128 1.846 1.950 2.534 - 3TET H54 129 1.844 1.875 2.690 - 3TET H55 130 1.938 1.798 2.559 - 3TET H56 131 2.090 2.404 2.498 - 3TET H57 132 2.295 2.354 2.367 - 4TET C67 133 2.256 1.938 2.524 - 4TET O7 134 2.303 1.908 2.635 - 4TET C68 135 2.327 1.917 2.399 - 4TET C69 136 2.283 1.965 2.273 - 4TET C70 137 2.347 1.937 2.153 - 4TET C71 138 2.468 1.856 2.153 - 4TET C72 139 2.539 1.801 2.033 - 4TET C73 140 2.676 1.823 2.005 - 4TET C74 141 2.737 1.752 1.900 - 4TET C75 142 2.665 1.665 1.820 - 4TET O8 143 2.713 1.579 1.726 - 4TET C76 144 2.847 1.547 1.728 - 4TET C77 145 2.529 1.647 1.845 - 4TET C78 146 2.468 1.716 1.948 - 4TET C79 147 2.762 1.906 2.090 - 4TET C80 148 2.887 1.865 2.129 - 4TET C81 149 2.977 1.953 2.195 - 4TET C82 150 2.940 2.084 2.221 - 4TET C83 151 2.810 2.124 2.196 - 4TET C84 152 2.723 2.037 2.129 - 4TET C85 153 2.763 2.253 2.258 - 4TET N4 154 2.631 2.254 2.324 - 4TET C86 155 2.765 2.364 2.156 - 4TET C87 156 2.517 1.813 2.276 - 4TET C88 157 2.454 1.843 2.399 - 4TET H58 158 2.191 2.025 2.274 - 4TET H59 159 2.312 1.976 2.058 - 4TET H60 160 2.838 1.766 1.862 - 4TET H61 161 2.852 1.466 1.655 - 4TET H62 162 2.882 1.512 1.826 - 4TET H63 163 2.913 1.627 1.691 - 4TET H64 164 2.471 1.586 1.777 - 4TET H65 165 2.366 1.697 1.978 - 4TET H66 166 2.913 1.761 2.115 - 4TET H67 167 3.075 1.921 2.231 - 4TET H68 168 3.006 2.147 2.280 - 4TET H69 169 2.621 2.066 2.104 - 4TET H70 170 2.832 2.275 2.342 - 4TET H71 171 2.550 2.232 2.266 - 4TET H72 172 2.863 2.379 2.111 - 4TET H73 173 2.743 2.462 2.197 - 4TET H74 174 2.681 2.358 2.085 - 4TET H75 175 2.608 1.754 2.277 - 4TET H76 176 2.496 1.803 2.491 - 5CAP C89 177 2.115 2.816 1.961 - 5CAP O9 178 1.984 2.770 1.916 - 5CAP H77 179 2.180 2.812 1.875 - 5CAP H78 180 2.155 2.751 2.040 - 5CAP H79 181 2.113 2.918 2.002 - 6CAP C90 182 2.550 2.422 2.704 - 6CAP C91 183 2.472 2.302 2.653 - 6CAP C92 184 2.324 2.338 2.665 - 6CAP C93 185 2.504 2.187 2.745 - 6CAP O10 186 2.497 2.290 2.509 - 6CAP C94 187 2.616 2.251 2.459 - 6CAP O11 188 2.711 2.208 2.529 - 6CAP H80 189 2.658 2.402 2.708 - 6CAP H81 190 2.513 2.437 2.805 - 6CAP H82 191 2.529 2.508 2.638 - 6CAP H83 192 2.286 2.429 2.620 - 6CAP H84 193 2.306 2.347 2.772 - 6CAP H85 194 2.264 2.252 2.633 - 6CAP H86 195 2.611 2.183 2.766 - 6CAP H87 196 2.457 2.201 2.843 - 6CAP H88 197 2.467 2.092 2.703 - 4.31333 4.31333 4.31333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274000.0 - 197 - 1TET C1 1 1.932 2.547 1.824 - 1TET O1 2 2.008 2.462 1.777 - 1TET C2 3 1.791 2.506 1.827 - 1TET C3 4 1.742 2.397 1.745 - 1TET C4 5 1.606 2.350 1.756 - 1TET C5 6 1.520 2.415 1.846 - 1TET C6 7 1.380 2.373 1.858 - 1TET C7 8 1.321 2.315 1.971 - 1TET C8 9 1.187 2.275 1.968 - 1TET C9 10 1.114 2.295 1.849 - 1TET O2 11 0.980 2.263 1.832 - 1TET C10 12 0.944 2.133 1.888 - 1TET C11 13 1.165 2.354 1.739 - 1TET C12 14 1.298 2.400 1.746 - 1TET C13 15 1.394 2.308 2.091 - 1TET C14 16 1.350 2.379 2.205 - 1TET C15 17 1.416 2.371 2.326 - 1TET C16 18 1.520 2.279 2.341 - 1TET C17 19 1.574 2.212 2.230 - 1TET C18 20 1.506 2.227 2.108 - 1TET C19 21 1.687 2.111 2.259 - 1TET N1 22 1.755 2.094 2.134 - 1TET C20 23 1.639 1.972 2.307 - 1TET C21 24 1.568 2.526 1.916 - 1TET C22 25 1.703 2.566 1.917 - 1TET H1 26 1.809 2.347 1.676 - 1TET H2 27 1.580 2.263 1.697 - 1TET H3 28 1.145 2.239 2.062 - 1TET H4 29 1.010 2.108 1.971 - 1TET H5 30 0.950 2.049 1.818 - 1TET H6 31 0.842 2.134 1.928 - 1TET H7 32 1.101 2.371 1.653 - 1TET H8 33 1.346 2.460 1.669 - 1TET H9 34 1.261 2.440 2.198 - 1TET H10 35 1.377 2.425 2.410 - 1TET H11 36 1.567 2.266 2.438 - 1TET H12 37 1.548 2.180 2.019 - 1TET H13 38 1.755 2.159 2.329 - 1TET H14 39 1.693 2.097 2.052 - 1TET H15 40 1.597 1.977 2.408 - 1TET H16 41 1.723 1.903 2.304 - 1TET H17 42 1.558 1.939 2.241 - 1TET H18 43 1.502 2.579 1.984 - 1TET H19 44 1.731 2.652 1.974 - 2TET C23 45 1.886 2.055 2.113 - 2TET O3 46 1.952 2.056 2.217 - 2TET C24 47 1.942 2.029 1.979 - 2TET C25 48 1.882 2.086 1.868 - 2TET C26 49 1.924 2.048 1.740 - 2TET C27 50 2.043 1.973 1.726 - 2TET C28 51 2.090 1.947 1.591 - 2TET C29 52 2.231 1.958 1.554 - 2TET C30 53 2.271 1.913 1.430 - 2TET C31 54 2.179 1.878 1.329 - 2TET O4 55 2.216 1.839 1.204 - 2TET C32 56 2.339 1.901 1.154 - 2TET C33 57 2.045 1.867 1.366 - 2TET C34 58 2.000 1.901 1.496 - 2TET C35 59 2.339 2.005 1.647 - 2TET C36 60 2.456 1.924 1.669 - 2TET C37 61 2.559 1.967 1.754 - 2TET C38 62 2.547 2.086 1.823 - 2TET C39 63 2.435 2.167 1.805 - 2TET C40 64 2.330 2.125 1.719 - 2TET C41 65 2.431 2.308 1.867 - 2TET N2 66 2.319 2.318 1.955 - 2TET C42 67 2.431 2.413 1.752 - 2TET C43 68 2.111 1.919 1.834 - 2TET C44 69 2.051 1.945 1.962 - 2TET H20 70 1.794 2.148 1.877 - 2TET H21 71 1.868 2.083 1.655 - 2TET H22 72 2.377 1.895 1.418 - 2TET H23 73 2.416 1.824 1.153 - 2TET H24 74 2.383 1.983 1.213 - 2TET H25 75 2.330 1.939 1.052 - 2TET H26 76 1.964 1.825 1.307 - 2TET H27 77 1.895 1.897 1.521 - 2TET H28 78 2.479 1.829 1.621 - 2TET H29 79 2.648 1.906 1.771 - 2TET H30 80 2.632 2.111 1.885 - 2TET H31 81 2.248 2.194 1.703 - 2TET H32 82 2.521 2.327 1.924 - 2TET H33 83 2.225 2.337 1.916 - 2TET H34 84 2.340 2.404 1.692 - 2TET H35 85 2.520 2.407 1.690 - 2TET H36 86 2.436 2.513 1.798 - 2TET H37 87 2.199 1.857 1.829 - 2TET H38 88 2.091 1.888 2.046 - 3TET C45 89 2.319 2.320 2.093 - 3TET O5 90 2.427 2.304 2.143 - 3TET C46 91 2.202 2.345 2.164 - 3TET C47 92 2.077 2.338 2.102 - 3TET C48 93 1.962 2.375 2.173 - 3TET C49 94 1.976 2.412 2.306 - 3TET C50 95 1.865 2.476 2.387 - 3TET C51 96 1.836 2.440 2.524 - 3TET C52 97 1.733 2.510 2.585 - 3TET C53 98 1.658 2.613 2.523 - 3TET O6 99 1.553 2.673 2.587 - 3TET C54 100 1.459 2.754 2.511 - 3TET C55 101 1.689 2.640 2.386 - 3TET C56 102 1.790 2.571 2.323 - 3TET C57 103 1.904 2.341 2.611 - 3TET C58 104 1.945 2.376 2.740 - 3TET C59 105 2.014 2.287 2.824 - 3TET C60 106 2.041 2.161 2.771 - 3TET C61 107 2.003 2.118 2.644 - 3TET C62 108 1.934 2.211 2.563 - 3TET C63 109 2.017 1.970 2.600 - 3TET N3 110 2.123 1.975 2.499 - 3TET C64 111 1.885 1.912 2.549 - 3TET C65 112 2.102 2.416 2.368 - 3TET C66 113 2.210 2.374 2.300 - 3TET H39 114 2.054 2.319 1.998 - 3TET H40 115 1.866 2.373 2.120 - 3TET H41 116 1.711 2.498 2.690 - 3TET H42 117 1.368 2.778 2.566 - 3TET H43 118 1.418 2.704 2.423 - 3TET H44 119 1.505 2.848 2.479 - 3TET H45 120 1.635 2.714 2.327 - 3TET H46 121 1.822 2.596 2.222 - 3TET H47 122 1.918 2.474 2.777 - 3TET H48 123 2.053 2.312 2.921 - 3TET H49 124 2.094 2.086 2.829 - 3TET H50 125 1.915 2.191 2.458 - 3TET H51 126 2.043 1.920 2.693 - 3TET H52 127 2.092 1.975 2.402 - 3TET H53 128 1.864 1.948 2.448 - 3TET H54 129 1.805 1.940 2.617 - 3TET H55 130 1.901 1.804 2.540 - 3TET H56 131 2.112 2.445 2.472 - 3TET H57 132 2.299 2.363 2.361 - 4TET C67 133 2.252 1.944 2.524 - 4TET O7 134 2.288 1.922 2.636 - 4TET C68 135 2.342 1.912 2.408 - 4TET C69 136 2.294 1.910 2.279 - 4TET C70 137 2.378 1.878 2.169 - 4TET C71 138 2.510 1.841 2.192 - 4TET C72 139 2.598 1.795 2.086 - 4TET C73 140 2.741 1.801 2.083 - 4TET C74 141 2.815 1.738 1.977 - 4TET C75 142 2.751 1.655 1.890 - 4TET O8 143 2.827 1.587 1.801 - 4TET C76 144 2.781 1.454 1.784 - 4TET C77 145 2.611 1.640 1.897 - 4TET C78 146 2.541 1.710 1.991 - 4TET C79 147 2.805 1.902 2.160 - 4TET C80 148 2.907 1.849 2.247 - 4TET C81 149 2.978 1.936 2.327 - 4TET C82 150 2.946 2.073 2.330 - 4TET C83 151 2.840 2.125 2.260 - 4TET C84 152 2.764 2.039 2.173 - 4TET C85 153 2.806 2.270 2.282 - 4TET N4 154 2.679 2.289 2.353 - 4TET C86 155 2.798 2.341 2.148 - 4TET C87 156 2.556 1.832 2.328 - 4TET C88 157 2.473 1.865 2.430 - 4TET H58 158 2.193 1.945 2.262 - 4TET H59 159 2.343 1.880 2.066 - 4TET H60 160 2.922 1.748 1.962 - 4TET H61 161 2.747 1.418 1.881 - 4TET H62 162 2.866 1.392 1.758 - 4TET H63 163 2.702 1.439 1.710 - 4TET H64 164 2.553 1.577 1.830 - 4TET H65 165 2.436 1.683 1.990 - 4TET H66 166 2.941 1.747 2.240 - 4TET H67 167 3.058 1.891 2.385 - 4TET H68 168 3.008 2.133 2.396 - 4TET H69 169 2.676 2.077 2.125 - 4TET H70 170 2.896 2.308 2.330 - 4TET H71 171 2.592 2.272 2.304 - 4TET H72 172 2.704 2.314 2.098 - 4TET H73 173 2.889 2.325 2.089 - 4TET H74 174 2.795 2.449 2.162 - 4TET H75 175 2.652 1.788 2.352 - 4TET H76 176 2.509 1.875 2.531 - 5CAP C89 177 2.092 2.713 1.819 - 5CAP O9 178 1.962 2.667 1.860 - 5CAP H77 179 2.124 2.805 1.868 - 5CAP H78 180 2.099 2.727 1.710 - 5CAP H79 181 2.169 2.642 1.852 - 6CAP C90 182 2.573 2.413 2.743 - 6CAP C91 183 2.510 2.283 2.683 - 6CAP C92 184 2.356 2.295 2.694 - 6CAP C93 185 2.563 2.158 2.751 - 6CAP O10 186 2.539 2.275 2.542 - 6CAP C94 187 2.665 2.275 2.492 - 6CAP O11 188 2.767 2.274 2.562 - 6CAP H80 189 2.530 2.426 2.842 - 6CAP H81 190 2.569 2.505 2.684 - 6CAP H82 191 2.678 2.391 2.762 - 6CAP H83 192 2.317 2.204 2.647 - 6CAP H84 193 2.317 2.383 2.642 - 6CAP H85 194 2.324 2.299 2.798 - 6CAP H86 195 2.531 2.162 2.855 - 6CAP H87 196 2.535 2.068 2.696 - 6CAP H88 197 2.672 2.157 2.759 - 4.31625 4.31625 4.31625 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276000.0 - 197 - 1TET C1 1 1.872 2.459 1.755 - 1TET O1 2 1.953 2.489 1.846 - 1TET C2 3 1.734 2.419 1.794 - 1TET C3 4 1.657 2.343 1.702 - 1TET C4 5 1.529 2.313 1.732 - 1TET C5 6 1.470 2.346 1.852 - 1TET C6 7 1.326 2.317 1.889 - 1TET C7 8 1.281 2.287 2.022 - 1TET C8 9 1.141 2.266 2.048 - 1TET C9 10 1.052 2.283 1.944 - 1TET O2 11 0.923 2.266 1.990 - 1TET C10 12 0.813 2.271 1.894 - 1TET C11 13 1.094 2.308 1.818 - 1TET C12 14 1.232 2.325 1.792 - 1TET C13 15 1.375 2.269 2.136 - 1TET C14 16 1.364 2.352 2.247 - 1TET C15 17 1.456 2.346 2.355 - 1TET C16 18 1.562 2.259 2.349 - 1TET C17 19 1.572 2.173 2.242 - 1TET C18 20 1.484 2.181 2.129 - 1TET C19 21 1.682 2.077 2.245 - 1TET N1 22 1.764 2.075 2.124 - 1TET C20 23 1.624 1.936 2.255 - 1TET C21 24 1.546 2.417 1.948 - 1TET C22 25 1.674 2.459 1.915 - 1TET H1 26 1.707 2.321 1.607 - 1TET H2 27 1.471 2.256 1.661 - 1TET H3 28 1.111 2.241 2.149 - 1TET H4 29 0.810 2.180 1.834 - 1TET H5 30 0.827 2.358 1.828 - 1TET H6 31 0.724 2.286 1.956 - 1TET H7 32 1.021 2.322 1.739 - 1TET H8 33 1.261 2.350 1.690 - 1TET H9 34 1.286 2.427 2.251 - 1TET H10 35 1.441 2.405 2.444 - 1TET H11 36 1.636 2.257 2.428 - 1TET H12 37 1.494 2.108 2.051 - 1TET H13 38 1.746 2.088 2.334 - 1TET H14 39 1.717 2.085 2.035 - 1TET H15 40 1.547 1.926 2.176 - 1TET H16 41 1.585 1.918 2.355 - 1TET H17 42 1.698 1.857 2.243 - 1TET H18 43 1.494 2.454 2.035 - 1TET H19 44 1.731 2.521 1.984 - 2TET C23 45 1.902 2.060 2.119 - 2TET O3 46 1.968 2.043 2.220 - 2TET C24 47 1.969 2.057 1.994 - 2TET C25 48 1.934 2.146 1.891 - 2TET C26 49 1.986 2.133 1.763 - 2TET C27 50 2.079 2.027 1.734 - 2TET C28 51 2.118 2.003 1.598 - 2TET C29 52 2.255 1.996 1.560 - 2TET C30 53 2.284 1.993 1.418 - 2TET C31 54 2.184 2.002 1.320 - 2TET O4 55 2.222 1.997 1.194 - 2TET C32 56 2.118 1.999 1.090 - 2TET C33 57 2.052 2.009 1.369 - 2TET C34 58 2.018 2.006 1.504 - 2TET C35 59 2.381 2.006 1.651 - 2TET C36 60 2.482 1.913 1.639 - 2TET C37 61 2.592 1.912 1.723 - 2TET C38 62 2.596 2.003 1.835 - 2TET C39 63 2.498 2.107 1.847 - 2TET C40 64 2.394 2.106 1.755 - 2TET C41 65 2.515 2.212 1.949 - 2TET N2 66 2.387 2.231 2.013 - 2TET C42 67 2.555 2.336 1.869 - 2TET C43 68 2.115 1.933 1.832 - 2TET C44 69 2.056 1.950 1.959 - 2TET H20 70 1.856 2.221 1.900 - 2TET H21 71 1.963 2.209 1.689 - 2TET H22 72 2.383 1.998 1.373 - 2TET H23 73 2.055 2.088 1.092 - 2TET H24 74 2.053 1.913 1.104 - 2TET H25 75 2.164 2.002 0.991 - 2TET H26 76 1.971 2.021 1.298 - 2TET H27 77 1.916 2.013 1.540 - 2TET H28 78 2.476 1.842 1.557 - 2TET H29 79 2.666 1.835 1.704 - 2TET H30 80 2.672 2.001 1.912 - 2TET H31 81 2.314 2.180 1.760 - 2TET H32 82 2.595 2.187 2.020 - 2TET H33 83 2.302 2.179 1.990 - 2TET H34 84 2.477 2.356 1.794 - 2TET H35 85 2.652 2.318 1.822 - 2TET H36 86 2.567 2.416 1.943 - 2TET H37 87 2.178 1.848 1.810 - 2TET H38 88 2.069 1.868 2.029 - 3TET C45 89 2.379 2.293 2.141 - 3TET O5 90 2.487 2.318 2.196 - 3TET C46 91 2.251 2.330 2.195 - 3TET C47 92 2.134 2.341 2.115 - 3TET C48 93 2.013 2.381 2.173 - 3TET C49 94 2.013 2.430 2.308 - 3TET C50 95 1.888 2.489 2.354 - 3TET C51 96 1.832 2.466 2.482 - 3TET C52 97 1.710 2.528 2.518 - 3TET C53 98 1.644 2.619 2.428 - 3TET O6 99 1.523 2.671 2.461 - 3TET C54 100 1.446 2.737 2.357 - 3TET C55 101 1.704 2.647 2.306 - 3TET C56 102 1.829 2.589 2.275 - 3TET C57 103 1.893 2.373 2.586 - 3TET C58 104 1.937 2.426 2.715 - 3TET C59 105 1.995 2.339 2.809 - 3TET C60 106 2.024 2.207 2.774 - 3TET C61 107 1.986 2.159 2.649 - 3TET C62 108 1.920 2.242 2.552 - 3TET C63 109 2.021 2.016 2.618 - 3TET N3 110 2.131 2.021 2.524 - 3TET C64 111 1.913 1.927 2.557 - 3TET C65 112 2.128 2.420 2.385 - 3TET C66 113 2.247 2.370 2.328 - 3TET H39 114 2.137 2.312 2.010 - 3TET H40 115 1.923 2.380 2.114 - 3TET H41 116 1.663 2.499 2.611 - 3TET H42 117 1.493 2.830 2.328 - 3TET H43 118 1.347 2.756 2.400 - 3TET H44 119 1.438 2.676 2.266 - 3TET H45 120 1.657 2.714 2.235 - 3TET H46 121 1.870 2.625 2.181 - 3TET H47 122 1.926 2.531 2.740 - 3TET H48 123 2.014 2.381 2.906 - 3TET H49 124 2.072 2.150 2.853 - 3TET H50 125 1.894 2.210 2.452 - 3TET H51 126 2.051 1.970 2.711 - 3TET H52 127 2.092 2.013 2.430 - 3TET H53 128 1.821 1.937 2.615 - 3TET H54 129 1.936 1.820 2.565 - 3TET H55 130 1.893 1.950 2.452 - 3TET H56 131 2.121 2.452 2.488 - 3TET H57 132 2.337 2.357 2.388 - 4TET C67 133 2.255 1.968 2.546 - 4TET O7 134 2.280 1.933 2.664 - 4TET C68 135 2.347 1.952 2.437 - 4TET C69 136 2.309 1.973 2.302 - 4TET C70 137 2.396 1.933 2.197 - 4TET C71 138 2.514 1.866 2.225 - 4TET C72 139 2.593 1.804 2.116 - 4TET C73 140 2.737 1.813 2.103 - 4TET C74 141 2.799 1.744 1.994 - 4TET C75 142 2.720 1.659 1.915 - 4TET O8 143 2.769 1.564 1.836 - 4TET C76 144 2.900 1.584 1.793 - 4TET C77 145 2.581 1.658 1.924 - 4TET C78 146 2.526 1.727 2.026 - 4TET C79 147 2.830 1.896 2.187 - 4TET C80 148 2.955 1.847 2.235 - 4TET C81 149 3.034 1.930 2.314 - 4TET C82 150 2.995 2.065 2.344 - 4TET C83 151 2.872 2.112 2.297 - 4TET C84 152 2.790 2.026 2.219 - 4TET C85 153 2.838 2.251 2.327 - 4TET N4 154 2.702 2.256 2.385 - 4TET C86 155 2.838 2.330 2.200 - 4TET C87 156 2.552 1.852 2.360 - 4TET C88 157 2.466 1.884 2.462 - 4TET H58 158 2.216 2.026 2.284 - 4TET H59 159 2.370 1.962 2.096 - 4TET H60 160 2.905 1.761 1.983 - 4TET H61 161 2.911 1.524 1.703 - 4TET H62 162 2.964 1.559 1.879 - 4TET H63 163 2.919 1.687 1.758 - 4TET H64 164 2.534 1.586 1.857 - 4TET H65 165 2.420 1.719 2.049 - 4TET H66 166 3.003 1.757 2.200 - 4TET H67 167 3.130 1.903 2.356 - 4TET H68 168 3.060 2.136 2.394 - 4TET H69 169 2.697 2.058 2.175 - 4TET H70 170 2.910 2.294 2.397 - 4TET H71 171 2.622 2.274 2.324 - 4TET H72 172 2.939 2.338 2.158 - 4TET H73 173 2.815 2.437 2.215 - 4TET H74 174 2.762 2.297 2.128 - 4TET H75 175 2.637 1.792 2.388 - 4TET H76 176 2.486 1.858 2.566 - 5CAP C89 177 2.037 2.487 1.582 - 5CAP O9 178 1.905 2.449 1.620 - 5CAP H77 179 2.090 2.401 1.541 - 5CAP H78 180 2.099 2.545 1.652 - 5CAP H79 181 2.021 2.552 1.496 - 6CAP C90 182 2.536 2.145 2.767 - 6CAP C91 183 2.498 2.270 2.687 - 6CAP C92 184 2.556 2.401 2.746 - 6CAP C93 185 2.347 2.284 2.693 - 6CAP O10 186 2.539 2.263 2.546 - 6CAP C94 187 2.670 2.257 2.515 - 6CAP O11 188 2.763 2.265 2.597 - 6CAP H80 189 2.524 2.054 2.708 - 6CAP H81 190 2.467 2.137 2.852 - 6CAP H82 191 2.639 2.153 2.804 - 6CAP H83 192 2.539 2.482 2.675 - 6CAP H84 193 2.662 2.397 2.773 - 6CAP H85 194 2.502 2.422 2.839 - 6CAP H86 195 2.312 2.376 2.646 - 6CAP H87 196 2.301 2.214 2.624 - 6CAP H88 197 2.302 2.278 2.792 - 4.33222 4.33222 4.33222 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278000.0 - 197 - 1TET C1 1 1.962 2.524 1.856 - 1TET O1 2 2.045 2.442 1.812 - 1TET C2 3 1.823 2.483 1.847 - 1TET C3 4 1.771 2.397 1.750 - 1TET C4 5 1.631 2.365 1.749 - 1TET C5 6 1.550 2.421 1.853 - 1TET C6 7 1.411 2.392 1.854 - 1TET C7 8 1.340 2.352 1.975 - 1TET C8 9 1.202 2.327 1.972 - 1TET C9 10 1.129 2.336 1.857 - 1TET O2 11 0.996 2.298 1.857 - 1TET C10 12 0.941 2.224 1.740 - 1TET C11 13 1.196 2.378 1.740 - 1TET C12 14 1.332 2.408 1.741 - 1TET C13 15 1.407 2.316 2.103 - 1TET C14 16 1.356 2.374 2.217 - 1TET C15 17 1.402 2.338 2.344 - 1TET C16 18 1.507 2.253 2.350 - 1TET C17 19 1.560 2.193 2.238 - 1TET C18 20 1.509 2.217 2.115 - 1TET C19 21 1.678 2.100 2.259 - 1TET N1 22 1.764 2.079 2.138 - 1TET C20 23 1.630 1.964 2.306 - 1TET C21 24 1.606 2.506 1.947 - 1TET C22 25 1.740 2.542 1.939 - 1TET H1 26 1.841 2.356 1.678 - 1TET H2 27 1.590 2.295 1.675 - 1TET H3 28 1.153 2.301 2.066 - 1TET H4 29 0.836 2.201 1.759 - 1TET H5 30 0.991 2.129 1.717 - 1TET H6 31 0.949 2.295 1.659 - 1TET H7 32 1.142 2.391 1.646 - 1TET H8 33 1.373 2.442 1.646 - 1TET H9 34 1.271 2.441 2.221 - 1TET H10 35 1.357 2.374 2.436 - 1TET H11 36 1.546 2.237 2.451 - 1TET H12 37 1.551 2.177 2.023 - 1TET H13 38 1.743 2.148 2.332 - 1TET H14 39 1.708 2.042 2.061 - 1TET H15 40 1.710 1.892 2.331 - 1TET H16 41 1.554 1.925 2.238 - 1TET H17 42 1.576 1.977 2.401 - 1TET H18 43 1.550 2.552 2.028 - 1TET H19 44 1.775 2.621 2.004 - 2TET C23 45 1.898 2.044 2.136 - 2TET O3 46 1.957 2.026 2.240 - 2TET C24 47 1.968 2.007 2.009 - 2TET C25 48 1.909 2.057 1.892 - 2TET C26 49 1.954 2.027 1.763 - 2TET C27 50 2.069 1.955 1.748 - 2TET C28 51 2.131 1.930 1.609 - 2TET C29 52 2.269 1.948 1.576 - 2TET C30 53 2.315 1.898 1.452 - 2TET C31 54 2.224 1.865 1.356 - 2TET O4 55 2.272 1.835 1.233 - 2TET C32 56 2.225 1.917 1.123 - 2TET C33 57 2.091 1.846 1.385 - 2TET C34 58 2.042 1.875 1.516 - 2TET C35 59 2.365 2.002 1.669 - 2TET C36 60 2.474 1.925 1.700 - 2TET C37 61 2.580 1.977 1.780 - 2TET C38 62 2.563 2.105 1.837 - 2TET C39 63 2.444 2.180 1.816 - 2TET C40 64 2.352 2.131 1.728 - 2TET C41 65 2.436 2.315 1.883 - 2TET N2 66 2.315 2.328 1.975 - 2TET C42 67 2.414 2.427 1.782 - 2TET C43 68 2.137 1.904 1.862 - 2TET C44 69 2.087 1.930 1.989 - 2TET H20 70 1.827 2.128 1.889 - 2TET H21 71 1.913 2.077 1.676 - 2TET H22 72 2.420 1.897 1.425 - 2TET H23 73 2.133 1.974 1.140 - 2TET H24 74 2.214 1.853 1.034 - 2TET H25 75 2.303 1.989 1.099 - 2TET H26 76 2.023 1.804 1.311 - 2TET H27 77 1.936 1.864 1.536 - 2TET H28 78 2.496 1.828 1.657 - 2TET H29 79 2.671 1.923 1.803 - 2TET H30 80 2.645 2.140 1.899 - 2TET H31 81 2.271 2.200 1.703 - 2TET H32 82 2.529 2.336 1.937 - 2TET H33 83 2.227 2.353 1.930 - 2TET H34 84 2.401 2.524 1.833 - 2TET H35 85 2.332 2.411 1.712 - 2TET H36 86 2.506 2.437 1.726 - 2TET H37 87 2.226 1.843 1.849 - 2TET H38 88 2.143 1.892 2.075 - 3TET C45 89 2.317 2.321 2.116 - 3TET O5 90 2.428 2.316 2.175 - 3TET C46 91 2.196 2.354 2.188 - 3TET C47 92 2.070 2.348 2.130 - 3TET C48 93 1.959 2.383 2.207 - 3TET C49 94 1.966 2.424 2.337 - 3TET C50 95 1.844 2.467 2.404 - 3TET C51 96 1.816 2.435 2.538 - 3TET C52 97 1.706 2.498 2.600 - 3TET C53 98 1.610 2.566 2.530 - 3TET O6 99 1.509 2.624 2.605 - 3TET C54 100 1.399 2.697 2.546 - 3TET C55 101 1.628 2.586 2.390 - 3TET C56 102 1.746 2.539 2.331 - 3TET C57 103 1.896 2.342 2.619 - 3TET C58 104 1.928 2.387 2.742 - 3TET C59 105 2.004 2.302 2.825 - 3TET C60 106 2.044 2.176 2.774 - 3TET C61 107 2.011 2.131 2.647 - 3TET C62 108 1.931 2.217 2.570 - 3TET C63 109 2.043 1.992 2.593 - 3TET N3 110 2.147 1.995 2.496 - 3TET C64 111 1.928 1.911 2.535 - 3TET C65 112 2.089 2.419 2.395 - 3TET C66 113 2.203 2.390 2.328 - 3TET H39 114 2.050 2.317 2.028 - 3TET H40 115 1.869 2.386 2.147 - 3TET H41 116 1.692 2.476 2.706 - 3TET H42 117 1.432 2.788 2.496 - 3TET H43 118 1.331 2.723 2.628 - 3TET H44 119 1.348 2.635 2.471 - 3TET H45 120 1.557 2.644 2.333 - 3TET H46 121 1.759 2.566 2.226 - 3TET H47 122 1.904 2.488 2.775 - 3TET H48 123 2.025 2.329 2.928 - 3TET H49 124 2.112 2.118 2.836 - 3TET H50 125 1.895 2.184 2.472 - 3TET H51 126 2.072 1.928 2.678 - 3TET H52 127 2.116 1.997 2.400 - 3TET H53 128 1.853 1.895 2.615 - 3TET H54 129 1.952 1.811 2.500 - 3TET H55 130 1.866 1.964 2.462 - 3TET H56 131 2.096 2.435 2.503 - 3TET H57 132 2.297 2.376 2.381 - 4TET C67 133 2.275 1.954 2.527 - 4TET O7 134 2.307 1.918 2.639 - 4TET C68 135 2.360 1.920 2.413 - 4TET C69 136 2.329 1.962 2.286 - 4TET C70 137 2.403 1.925 2.174 - 4TET C71 138 2.514 1.840 2.188 - 4TET C72 139 2.586 1.789 2.075 - 4TET C73 140 2.729 1.792 2.066 - 4TET C74 141 2.787 1.707 1.970 - 4TET C75 142 2.722 1.626 1.885 - 4TET O8 143 2.796 1.554 1.800 - 4TET C76 144 2.737 1.461 1.704 - 4TET C77 145 2.583 1.624 1.896 - 4TET C78 146 2.515 1.706 1.986 - 4TET C79 147 2.810 1.881 2.149 - 4TET C80 148 2.939 1.852 2.192 - 4TET C81 149 3.012 1.942 2.266 - 4TET C82 150 2.967 2.073 2.299 - 4TET C83 151 2.841 2.110 2.247 - 4TET C84 152 2.766 2.011 2.179 - 4TET C85 153 2.789 2.255 2.267 - 4TET N4 154 2.657 2.254 2.338 - 4TET C86 155 2.770 2.320 2.132 - 4TET C87 156 2.553 1.807 2.321 - 4TET C88 157 2.474 1.844 2.431 - 4TET H58 158 2.257 2.039 2.256 - 4TET H59 159 2.388 1.964 2.073 - 4TET H60 160 2.895 1.710 1.960 - 4TET H61 161 2.673 1.518 1.637 - 4TET H62 162 2.677 1.381 1.746 - 4TET H63 163 2.819 1.415 1.645 - 4TET H64 164 2.523 1.558 1.835 - 4TET H65 165 2.407 1.693 1.993 - 4TET H66 166 2.972 1.751 2.172 - 4TET H67 167 3.106 1.906 2.304 - 4TET H68 168 3.034 2.139 2.357 - 4TET H69 169 2.674 2.042 2.132 - 4TET H70 170 2.864 2.314 2.321 - 4TET H71 171 2.571 2.267 2.285 - 4TET H72 172 2.863 2.305 2.075 - 4TET H73 173 2.742 2.425 2.132 - 4TET H74 174 2.690 2.262 2.084 - 4TET H75 175 2.637 1.742 2.345 - 4TET H76 176 2.504 1.807 2.529 - 5CAP C89 177 2.134 2.681 1.897 - 5CAP O9 178 1.997 2.649 1.909 - 5CAP H77 179 2.160 2.773 1.948 - 5CAP H78 180 2.150 2.701 1.791 - 5CAP H79 181 2.202 2.600 1.922 - 6CAP C90 182 2.571 2.435 2.705 - 6CAP C91 183 2.499 2.315 2.662 - 6CAP C92 184 2.346 2.338 2.670 - 6CAP C93 185 2.535 2.192 2.746 - 6CAP O10 186 2.522 2.285 2.523 - 6CAP C94 187 2.647 2.270 2.478 - 6CAP O11 188 2.750 2.267 2.546 - 6CAP H80 189 2.678 2.419 2.727 - 6CAP H81 190 2.525 2.469 2.798 - 6CAP H82 191 2.569 2.512 2.628 - 6CAP H83 192 2.325 2.327 2.777 - 6CAP H84 193 2.283 2.260 2.627 - 6CAP H85 194 2.313 2.431 2.623 - 6CAP H86 195 2.486 2.105 2.703 - 6CAP H87 196 2.645 2.182 2.743 - 6CAP H88 197 2.508 2.195 2.852 - 4.32319 4.32319 4.32319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286000.0 - 197 - 1TET C1 1 1.969 2.534 1.897 - 1TET O1 2 2.061 2.471 1.842 - 1TET C2 3 1.833 2.491 1.864 - 1TET C3 4 1.797 2.381 1.784 - 1TET C4 5 1.668 2.343 1.764 - 1TET C5 6 1.567 2.411 1.833 - 1TET C6 7 1.430 2.355 1.827 - 1TET C7 8 1.358 2.314 1.949 - 1TET C8 9 1.224 2.272 1.935 - 1TET C9 10 1.156 2.279 1.812 - 1TET O2 11 1.023 2.252 1.795 - 1TET C10 12 0.941 2.296 1.906 - 1TET C11 13 1.226 2.313 1.696 - 1TET C12 14 1.360 2.351 1.701 - 1TET C13 15 1.424 2.299 2.075 - 1TET C14 16 1.390 2.381 2.182 - 1TET C15 17 1.458 2.365 2.304 - 1TET C16 18 1.560 2.276 2.322 - 1TET C17 19 1.597 2.187 2.215 - 1TET C18 20 1.525 2.199 2.091 - 1TET C19 21 1.695 2.084 2.247 - 1TET N1 22 1.762 2.055 2.126 - 1TET C20 23 1.626 1.965 2.310 - 1TET C21 24 1.596 2.515 1.917 - 1TET C22 25 1.728 2.555 1.936 - 1TET H1 26 1.872 2.327 1.727 - 1TET H2 27 1.652 2.256 1.702 - 1TET H3 28 1.176 2.251 2.029 - 1TET H4 29 0.853 2.349 1.869 - 1TET H5 30 0.990 2.366 1.973 - 1TET H6 31 0.911 2.212 1.968 - 1TET H7 32 1.173 2.313 1.601 - 1TET H8 33 1.419 2.382 1.616 - 1TET H9 34 1.314 2.458 2.173 - 1TET H10 35 1.437 2.427 2.391 - 1TET H11 36 1.622 2.277 2.411 - 1TET H12 37 1.531 2.132 2.007 - 1TET H13 38 1.764 2.125 2.321 - 1TET H14 39 1.705 2.042 2.041 - 1TET H15 40 1.535 1.936 2.256 - 1TET H16 41 1.594 1.991 2.412 - 1TET H17 42 1.688 1.876 2.317 - 1TET H18 43 1.513 2.564 1.969 - 1TET H19 44 1.747 2.640 2.001 - 2TET C23 45 1.895 2.016 2.113 - 2TET O3 46 1.955 2.011 2.220 - 2TET C24 47 1.950 1.986 1.982 - 2TET C25 48 1.889 2.028 1.859 - 2TET C26 49 1.950 2.006 1.732 - 2TET C27 50 2.076 1.949 1.723 - 2TET C28 51 2.138 1.920 1.591 - 2TET C29 52 2.279 1.937 1.572 - 2TET C30 53 2.330 1.890 1.449 - 2TET C31 54 2.255 1.834 1.345 - 2TET O4 55 2.327 1.807 1.229 - 2TET C32 56 2.266 1.811 1.100 - 2TET C33 57 2.122 1.819 1.365 - 2TET C34 58 2.061 1.861 1.490 - 2TET C35 59 2.375 1.995 1.661 - 2TET C36 60 2.506 1.938 1.684 - 2TET C37 61 2.608 2.007 1.754 - 2TET C38 62 2.571 2.123 1.828 - 2TET C39 63 2.441 2.178 1.817 - 2TET C40 64 2.345 2.115 1.731 - 2TET C41 65 2.406 2.310 1.888 - 2TET N2 66 2.288 2.289 1.965 - 2TET C42 67 2.380 2.419 1.789 - 2TET C43 68 2.135 1.908 1.844 - 2TET C44 69 2.072 1.922 1.970 - 2TET H20 70 1.795 2.083 1.856 - 2TET H21 71 1.891 2.042 1.649 - 2TET H22 72 2.437 1.902 1.433 - 2TET H23 73 2.188 1.735 1.091 - 2TET H24 74 2.341 1.789 1.023 - 2TET H25 75 2.218 1.903 1.067 - 2TET H26 76 2.056 1.778 1.290 - 2TET H27 77 1.955 1.843 1.499 - 2TET H28 78 2.522 1.834 1.652 - 2TET H29 79 2.707 1.963 1.761 - 2TET H30 80 2.640 2.181 1.890 - 2TET H31 81 2.250 2.167 1.721 - 2TET H32 82 2.489 2.344 1.950 - 2TET H33 83 2.202 2.322 1.922 - 2TET H34 84 2.464 2.438 1.722 - 2TET H35 85 2.363 2.518 1.833 - 2TET H36 86 2.287 2.400 1.736 - 2TET H37 87 2.228 1.853 1.835 - 2TET H38 88 2.125 1.887 2.058 - 3TET C45 89 2.291 2.281 2.105 - 3TET O5 90 2.401 2.281 2.164 - 3TET C46 91 2.168 2.320 2.187 - 3TET C47 92 2.045 2.326 2.129 - 3TET C48 93 1.936 2.375 2.191 - 3TET C49 94 1.946 2.428 2.317 - 3TET C50 95 1.834 2.479 2.397 - 3TET C51 96 1.803 2.450 2.535 - 3TET C52 97 1.685 2.511 2.589 - 3TET C53 98 1.608 2.603 2.528 - 3TET O6 99 1.499 2.654 2.593 - 3TET C54 100 1.442 2.778 2.552 - 3TET C55 101 1.644 2.630 2.394 - 3TET C56 102 1.763 2.575 2.335 - 3TET C57 103 1.882 2.357 2.619 - 3TET C58 104 1.931 2.405 2.741 - 3TET C59 105 2.008 2.326 2.818 - 3TET C60 106 2.038 2.198 2.777 - 3TET C61 107 1.998 2.150 2.656 - 3TET C62 108 1.919 2.229 2.573 - 3TET C63 109 2.040 2.011 2.622 - 3TET N3 110 2.131 2.009 2.510 - 3TET C64 111 1.920 1.923 2.581 - 3TET C65 112 2.066 2.434 2.377 - 3TET C66 113 2.177 2.373 2.317 - 3TET H39 114 2.033 2.285 2.029 - 3TET H40 115 1.836 2.361 2.149 - 3TET H41 116 1.665 2.494 2.694 - 3TET H42 117 1.381 2.821 2.632 - 3TET H43 118 1.376 2.767 2.466 - 3TET H44 119 1.519 2.850 2.522 - 3TET H45 120 1.592 2.708 2.339 - 3TET H46 121 1.791 2.601 2.232 - 3TET H47 122 1.916 2.507 2.774 - 3TET H48 123 2.060 2.369 2.904 - 3TET H49 124 2.098 2.132 2.839 - 3TET H50 125 1.882 2.190 2.477 - 3TET H51 126 2.086 1.962 2.708 - 3TET H52 127 2.095 2.029 2.416 - 3TET H53 128 1.958 1.822 2.563 - 3TET H54 129 1.861 1.966 2.500 - 3TET H55 130 1.863 1.910 2.674 - 3TET H56 131 2.080 2.497 2.466 - 3TET H57 132 2.272 2.375 2.370 - 4TET C67 133 2.262 1.956 2.513 - 4TET O7 134 2.310 1.928 2.625 - 4TET C68 135 2.335 1.917 2.388 - 4TET C69 136 2.310 1.968 2.257 - 4TET C70 137 2.384 1.922 2.146 - 4TET C71 138 2.479 1.822 2.160 - 4TET C72 139 2.553 1.776 2.041 - 4TET C73 140 2.696 1.783 2.034 - 4TET C74 141 2.767 1.727 1.926 - 4TET C75 142 2.696 1.658 1.821 - 4TET O8 143 2.748 1.618 1.703 - 4TET C76 144 2.888 1.658 1.673 - 4TET C77 145 2.554 1.652 1.833 - 4TET C78 146 2.491 1.711 1.939 - 4TET C79 147 2.770 1.855 2.137 - 4TET C80 148 2.868 1.785 2.212 - 4TET C81 149 2.943 1.856 2.303 - 4TET C82 150 2.914 1.995 2.333 - 4TET C83 151 2.822 2.069 2.253 - 4TET C84 152 2.747 1.995 2.161 - 4TET C85 153 2.785 2.211 2.285 - 4TET N4 154 2.656 2.211 2.357 - 4TET C86 155 2.769 2.300 2.163 - 4TET C87 156 2.516 1.781 2.287 - 4TET C88 157 2.443 1.823 2.401 - 4TET H58 158 2.236 2.046 2.242 - 4TET H59 159 2.355 1.965 2.051 - 4TET H60 160 2.874 1.741 1.914 - 4TET H61 161 2.955 1.592 1.728 - 4TET H62 162 2.899 1.761 1.708 - 4TET H63 163 2.911 1.658 1.566 - 4TET H64 164 2.509 1.597 1.751 - 4TET H65 165 2.382 1.722 1.938 - 4TET H66 166 2.886 1.683 2.184 - 4TET H67 167 3.024 1.809 2.359 - 4TET H68 168 2.966 2.041 2.417 - 4TET H69 169 2.663 2.048 2.118 - 4TET H70 170 2.869 2.254 2.342 - 4TET H71 171 2.574 2.168 2.314 - 4TET H72 172 2.862 2.310 2.105 - 4TET H73 173 2.733 2.396 2.200 - 4TET H74 174 2.688 2.258 2.102 - 4TET H75 175 2.595 1.709 2.305 - 4TET H76 176 2.466 1.781 2.498 - 5CAP C89 177 2.102 2.660 2.044 - 5CAP O9 178 1.979 2.636 1.979 - 5CAP H77 179 2.114 2.765 2.068 - 5CAP H78 180 2.191 2.626 1.990 - 5CAP H79 181 2.094 2.609 2.141 - 6CAP C90 182 2.520 2.463 2.666 - 6CAP C91 183 2.492 2.310 2.666 - 6CAP C92 184 2.342 2.298 2.683 - 6CAP C93 185 2.555 2.231 2.775 - 6CAP O10 186 2.520 2.246 2.540 - 6CAP C94 187 2.641 2.253 2.485 - 6CAP O11 188 2.737 2.284 2.552 - 6CAP H80 189 2.461 2.511 2.587 - 6CAP H81 190 2.626 2.484 2.649 - 6CAP H82 191 2.495 2.500 2.765 - 6CAP H83 192 2.296 2.365 2.756 - 6CAP H84 193 2.311 2.195 2.702 - 6CAP H85 194 2.301 2.327 2.585 - 6CAP H86 195 2.514 2.130 2.776 - 6CAP H87 196 2.664 2.233 2.775 - 6CAP H88 197 2.523 2.270 2.871 - 4.33038 4.33038 4.33038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 0.0 - 197 - 1TET C1 1 1.937 2.324 1.694 - 1TET O1 2 2.042 2.328 1.767 - 1TET C2 3 1.802 2.353 1.755 - 1TET C3 4 1.686 2.308 1.692 - 1TET C4 5 1.562 2.325 1.748 - 1TET C5 6 1.549 2.386 1.875 - 1TET C6 7 1.406 2.414 1.922 - 1TET C7 8 1.374 2.393 2.057 - 1TET C8 9 1.243 2.430 2.100 - 1TET C9 10 1.160 2.498 2.013 - 1TET O2 11 1.038 2.537 2.063 - 1TET C10 12 0.948 2.612 1.980 - 1TET C11 13 1.201 2.523 1.877 - 1TET C12 14 1.319 2.480 1.834 - 1TET C13 15 1.454 2.321 2.158 - 1TET C14 16 1.458 2.366 2.287 - 1TET C15 17 1.530 2.295 2.378 - 1TET C16 18 1.593 2.174 2.342 - 1TET C17 19 1.591 2.126 2.215 - 1TET C18 20 1.518 2.200 2.122 - 1TET C19 21 1.661 1.999 2.189 - 1TET N1 22 1.746 1.993 2.069 - 1TET C20 23 1.556 1.895 2.168 - 1TET C21 24 1.661 2.447 1.935 - 1TET C22 25 1.788 2.423 1.872 - 1TET H1 26 1.689 2.250 1.600 - 1TET H2 27 1.475 2.278 1.703 - 1TET H3 28 1.208 2.421 2.202 - 1TET H4 29 0.998 2.698 1.934 - 1TET H5 30 0.872 2.650 2.047 - 1TET H6 31 0.896 2.552 1.905 - 1TET H7 32 1.128 2.577 1.817 - 1TET H8 33 1.350 2.506 1.733 - 1TET H9 34 1.407 2.457 2.319 - 1TET H10 35 1.534 2.315 2.485 - 1TET H11 36 1.643 2.120 2.422 - 1TET H12 37 1.503 2.157 2.024 - 1TET H13 38 1.723 1.977 2.276 - 1TET H14 39 1.709 2.008 1.976 - 1TET H15 40 1.489 1.888 2.254 - 1TET H16 41 1.603 1.798 2.149 - 1TET H17 42 1.488 1.911 2.083 - 1TET H18 43 1.666 2.514 2.020 - 1TET H19 44 1.876 2.471 1.912 - 2TET C23 45 1.884 1.974 2.081 - 2TET O3 46 1.937 1.949 2.186 - 2TET C24 47 1.966 1.968 1.954 - 2TET C25 48 1.912 2.012 1.828 - 2TET C26 49 1.981 1.987 1.705 - 2TET C27 50 2.108 1.918 1.713 - 2TET C28 51 2.169 1.896 1.576 - 2TET C29 52 2.305 1.931 1.546 - 2TET C30 53 2.350 1.904 1.415 - 2TET C31 54 2.268 1.844 1.311 - 2TET O4 55 2.324 1.830 1.185 - 2TET C32 56 2.255 1.746 1.092 - 2TET C33 57 2.141 1.804 1.350 - 2TET C34 58 2.096 1.834 1.474 - 2TET C35 59 2.395 1.996 1.639 - 2TET C36 60 2.527 1.952 1.652 - 2TET C37 61 2.617 2.023 1.727 - 2TET C38 62 2.572 2.142 1.796 - 2TET C39 63 2.439 2.183 1.783 - 2TET C40 64 2.351 2.113 1.705 - 2TET C41 65 2.403 2.302 1.862 - 2TET N2 66 2.288 2.279 1.946 - 2TET C42 67 2.380 2.427 1.770 - 2TET C43 68 2.161 1.883 1.837 - 2TET C44 69 2.091 1.911 1.957 - 2TET H20 70 1.821 2.071 1.820 - 2TET H21 71 1.942 2.027 1.612 - 2TET H22 72 2.453 1.929 1.391 - 2TET H23 73 2.240 1.647 1.136 - 2TET H24 74 2.305 1.741 0.995 - 2TET H25 75 2.154 1.787 1.077 - 2TET H26 76 2.074 1.760 1.276 - 2TET H27 77 1.992 1.811 1.494 - 2TET H28 78 2.569 1.867 1.600 - 2TET H29 79 2.721 1.994 1.740 - 2TET H30 80 2.639 2.195 1.862 - 2TET H31 81 2.248 2.143 1.695 - 2TET H32 82 2.491 2.334 1.920 - 2TET H33 83 2.197 2.288 1.904 - 2TET H34 84 2.476 2.457 1.727 - 2TET H35 85 2.342 2.510 1.829 - 2TET H36 86 2.308 2.394 1.695 - 2TET H37 87 2.259 1.834 1.841 - 2TET H38 88 2.124 1.861 2.048 - 3TET C45 89 2.295 2.283 2.084 - 3TET O5 90 2.405 2.266 2.133 - 3TET C46 91 2.175 2.327 2.166 - 3TET C47 92 2.042 2.305 2.121 - 3TET C48 93 1.931 2.348 2.191 - 3TET C49 94 1.951 2.418 2.312 - 3TET C50 95 1.841 2.468 2.385 - 3TET C51 96 1.811 2.452 2.522 - 3TET C52 97 1.699 2.515 2.576 - 3TET C53 98 1.617 2.600 2.506 - 3TET O6 99 1.515 2.664 2.574 - 3TET C54 100 1.432 2.751 2.496 - 3TET C55 101 1.644 2.617 2.369 - 3TET C56 102 1.755 2.555 2.312 - 3TET C57 103 1.896 2.363 2.613 - 3TET C58 104 1.925 2.405 2.745 - 3TET C59 105 1.988 2.311 2.835 - 3TET C60 106 2.013 2.184 2.795 - 3TET C61 107 1.981 2.137 2.664 - 3TET C62 108 1.920 2.230 2.577 - 3TET C63 109 2.010 1.995 2.625 - 3TET N3 110 2.111 1.988 2.523 - 3TET C64 111 1.890 1.920 2.570 - 3TET C65 112 2.083 2.432 2.364 - 3TET C66 113 2.188 2.382 2.297 - 3TET H39 114 2.030 2.254 2.026 - 3TET H40 115 1.831 2.326 2.153 - 3TET H41 116 1.682 2.497 2.682 - 3TET H42 117 1.483 2.828 2.438 - 3TET H43 118 1.363 2.801 2.565 - 3TET H44 119 1.365 2.696 2.430 - 3TET H45 120 1.577 2.681 2.314 - 3TET H46 121 1.788 2.577 2.211 - 3TET H47 122 1.902 2.507 2.773 - 3TET H48 123 2.020 2.337 2.936 - 3TET H49 124 2.063 2.119 2.866 - 3TET H50 125 1.882 2.194 2.481 - 3TET H51 126 2.045 1.939 2.712 - 3TET H52 127 2.095 2.041 2.438 - 3TET H53 128 1.803 1.940 2.632 - 3TET H54 129 1.910 1.813 2.578 - 3TET H55 130 1.873 1.951 2.467 - 3TET H56 131 2.089 2.483 2.461 - 3TET H57 132 2.284 2.401 2.344 - 4TET C67 133 2.226 1.912 2.529 - 4TET O7 134 2.252 1.852 2.626 - 4TET C68 135 2.320 1.908 2.412 - 4TET C69 136 2.295 1.961 2.285 - 4TET C70 137 2.390 1.938 2.177 - 4TET C71 138 2.510 1.877 2.202 - 4TET C72 139 2.606 1.851 2.092 - 4TET C73 140 2.732 1.912 2.083 - 4TET C74 141 2.819 1.870 1.982 - 4TET C75 142 2.780 1.773 1.887 - 4TET O8 143 2.879 1.749 1.796 - 4TET C76 144 2.847 1.674 1.677 - 4TET C77 145 2.654 1.711 1.895 - 4TET C78 146 2.567 1.752 1.999 - 4TET C79 147 2.779 2.009 2.186 - 4TET C80 148 2.903 1.985 2.252 - 4TET C81 149 2.959 2.072 2.341 - 4TET C82 150 2.885 2.188 2.383 - 4TET C83 151 2.764 2.212 2.318 - 4TET C84 152 2.715 2.130 2.219 - 4TET C85 153 2.683 2.334 2.359 - 4TET N4 154 2.547 2.294 2.397 - 4TET C86 155 2.675 2.439 2.249 - 4TET C87 156 2.539 1.835 2.334 - 4TET C88 157 2.445 1.852 2.429 - 4TET H58 158 2.201 2.012 2.267 - 4TET H59 159 2.370 1.957 2.072 - 4TET H60 160 2.923 1.903 1.982 - 4TET H61 161 2.799 1.578 1.696 - 4TET H62 162 2.936 1.654 1.619 - 4TET H63 163 2.782 1.732 1.610 - 4TET H64 164 2.625 1.635 1.824 - 4TET H65 165 2.473 1.697 2.000 - 4TET H66 166 2.964 1.899 2.227 - 4TET H67 167 3.058 2.053 2.380 - 4TET H68 168 2.918 2.262 2.454 - 4TET H69 169 2.620 2.155 2.174 - 4TET H70 170 2.733 2.374 2.448 - 4TET H71 171 2.489 2.264 2.318 - 4TET H72 172 2.775 2.481 2.237 - 4TET H73 173 2.608 2.521 2.277 - 4TET H74 174 2.641 2.395 2.155 - 4TET H75 175 2.633 1.787 2.356 - 4TET H76 176 2.474 1.810 2.526 - 5CAP C89 177 2.071 2.273 1.498 - 5CAP O9 178 1.941 2.293 1.561 - 5CAP H77 179 2.120 2.185 1.540 - 5CAP H78 180 2.134 2.360 1.521 - 5CAP H79 181 2.054 2.265 1.391 - 6CAP C90 182 2.687 2.260 2.841 - 6CAP C91 183 2.568 2.225 2.756 - 6CAP C92 184 2.448 2.307 2.808 - 6CAP C93 185 2.539 2.078 2.768 - 6CAP O10 186 2.602 2.267 2.620 - 6CAP C94 187 2.508 2.255 2.522 - 6CAP O11 188 2.390 2.223 2.536 - 6CAP H80 189 2.681 2.236 2.947 - 6CAP H81 190 2.704 2.367 2.825 - 6CAP H82 191 2.775 2.204 2.807 - 6CAP H83 192 2.437 2.300 2.917 - 6CAP H84 193 2.358 2.257 2.771 - 6CAP H85 194 2.457 2.410 2.774 - 6CAP H86 195 2.540 2.044 2.872 - 6CAP H87 196 2.442 2.053 2.724 - 6CAP H88 197 2.612 2.028 2.705 - 4.29849 4.29849 4.29849 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2000.0 - 197 - 1TET C1 1 1.927 2.342 1.693 - 1TET O1 2 2.028 2.372 1.760 - 1TET C2 3 1.792 2.331 1.760 - 1TET C3 4 1.693 2.263 1.694 - 1TET C4 5 1.570 2.258 1.757 - 1TET C5 6 1.545 2.324 1.878 - 1TET C6 7 1.404 2.340 1.936 - 1TET C7 8 1.380 2.321 2.075 - 1TET C8 9 1.251 2.353 2.129 - 1TET C9 10 1.144 2.399 2.048 - 1TET O2 11 1.021 2.419 2.108 - 1TET C10 12 0.916 2.453 2.021 - 1TET C11 13 1.175 2.428 1.914 - 1TET C12 14 1.302 2.400 1.863 - 1TET C13 15 1.474 2.255 2.174 - 1TET C14 16 1.503 2.321 2.294 - 1TET C15 17 1.589 2.257 2.384 - 1TET C16 18 1.649 2.135 2.353 - 1TET C17 19 1.630 2.074 2.233 - 1TET C18 20 1.548 2.141 2.136 - 1TET C19 21 1.701 1.941 2.203 - 1TET N1 22 1.770 1.937 2.074 - 1TET C20 23 1.607 1.821 2.187 - 1TET C21 24 1.653 2.392 1.941 - 1TET C22 25 1.776 2.396 1.883 - 1TET H1 26 1.707 2.218 1.596 - 1TET H2 27 1.485 2.213 1.707 - 1TET H3 28 1.233 2.331 2.234 - 1TET H4 29 0.823 2.457 2.080 - 1TET H5 30 0.907 2.377 1.945 - 1TET H6 31 0.935 2.550 1.974 - 1TET H7 32 1.102 2.471 1.847 - 1TET H8 33 1.318 2.428 1.758 - 1TET H9 34 1.461 2.418 2.318 - 1TET H10 35 1.619 2.301 2.478 - 1TET H11 36 1.718 2.082 2.419 - 1TET H12 37 1.530 2.100 2.037 - 1TET H13 38 1.770 1.919 2.285 - 1TET H14 39 1.716 1.938 1.988 - 1TET H15 40 1.664 1.736 2.149 - 1TET H16 41 1.533 1.843 2.109 - 1TET H17 42 1.553 1.799 2.280 - 1TET H18 43 1.640 2.447 2.033 - 1TET H19 44 1.860 2.448 1.929 - 2TET C23 45 1.903 1.917 2.057 - 2TET O3 46 1.964 1.876 2.150 - 2TET C24 47 1.965 1.927 1.922 - 2TET C25 48 1.901 1.999 1.819 - 2TET C26 49 1.965 2.008 1.690 - 2TET C27 50 2.081 1.942 1.660 - 2TET C28 51 2.132 1.946 1.521 - 2TET C29 52 2.267 1.978 1.488 - 2TET C30 53 2.304 1.972 1.350 - 2TET C31 54 2.217 1.958 1.247 - 2TET O4 55 2.263 1.972 1.117 - 2TET C32 56 2.167 2.021 1.022 - 2TET C33 57 2.091 1.917 1.285 - 2TET C34 58 2.045 1.917 1.418 - 2TET C35 59 2.368 2.024 1.584 - 2TET C36 60 2.492 1.962 1.584 - 2TET C37 61 2.594 2.007 1.671 - 2TET C38 62 2.576 2.120 1.746 - 2TET C39 63 2.445 2.185 1.746 - 2TET C40 64 2.344 2.126 1.674 - 2TET C41 65 2.427 2.311 1.825 - 2TET N2 66 2.309 2.315 1.914 - 2TET C42 67 2.421 2.416 1.723 - 2TET C43 68 2.147 1.881 1.770 - 2TET C44 69 2.086 1.865 1.896 - 2TET H20 70 1.820 2.068 1.842 - 2TET H21 71 1.917 2.068 1.613 - 2TET H22 72 2.406 1.995 1.322 - 2TET H23 73 2.224 2.083 0.950 - 2TET H24 74 2.084 2.082 1.054 - 2TET H25 75 2.125 1.942 0.959 - 2TET H26 76 2.020 1.887 1.208 - 2TET H27 77 1.942 1.883 1.429 - 2TET H28 78 2.509 1.879 1.516 - 2TET H29 79 2.691 1.958 1.676 - 2TET H30 80 2.653 2.162 1.809 - 2TET H31 81 2.243 2.164 1.687 - 2TET H32 82 2.514 2.329 1.890 - 2TET H33 83 2.215 2.336 1.881 - 2TET H34 84 2.504 2.418 1.651 - 2TET H35 85 2.409 2.515 1.767 - 2TET H36 86 2.335 2.401 1.658 - 2TET H37 87 2.243 1.832 1.762 - 2TET H38 88 2.136 1.820 1.980 - 3TET C45 89 2.317 2.285 2.049 - 3TET O5 90 2.423 2.254 2.106 - 3TET C46 91 2.200 2.314 2.139 - 3TET C47 92 2.068 2.296 2.098 - 3TET C48 93 1.955 2.343 2.173 - 3TET C49 94 1.982 2.413 2.289 - 3TET C50 95 1.872 2.492 2.352 - 3TET C51 96 1.840 2.489 2.487 - 3TET C52 97 1.743 2.577 2.539 - 3TET C53 98 1.672 2.659 2.460 - 3TET O6 99 1.580 2.740 2.523 - 3TET C54 100 1.524 2.852 2.442 - 3TET C55 101 1.693 2.653 2.319 - 3TET C56 102 1.787 2.565 2.267 - 3TET C57 103 1.914 2.411 2.587 - 3TET C58 104 1.954 2.482 2.700 - 3TET C59 105 2.032 2.410 2.796 - 3TET C60 106 2.067 2.275 2.780 - 3TET C61 107 2.022 2.203 2.673 - 3TET C62 108 1.948 2.272 2.568 - 3TET C63 109 2.045 2.054 2.663 - 3TET N3 110 2.146 2.043 2.557 - 3TET C64 111 1.925 1.967 2.638 - 3TET C65 112 2.111 2.417 2.335 - 3TET C66 113 2.220 2.373 2.264 - 3TET H39 114 2.050 2.241 2.006 - 3TET H40 115 1.854 2.322 2.139 - 3TET H41 116 1.724 2.582 2.646 - 3TET H42 117 1.461 2.917 2.503 - 3TET H43 118 1.463 2.803 2.365 - 3TET H44 119 1.605 2.911 2.398 - 3TET H45 120 1.641 2.711 2.243 - 3TET H46 121 1.802 2.568 2.160 - 3TET H47 122 1.942 2.589 2.711 - 3TET H48 123 2.061 2.464 2.886 - 3TET H49 124 2.127 2.234 2.861 - 3TET H50 125 1.921 2.226 2.473 - 3TET H51 126 2.096 2.025 2.756 - 3TET H52 127 2.181 2.131 2.520 - 3TET H53 128 1.861 2.003 2.558 - 3TET H54 129 1.867 1.952 2.729 - 3TET H55 130 1.959 1.870 2.598 - 3TET H56 131 2.130 2.467 2.429 - 3TET H57 132 2.323 2.372 2.295 - 4TET C67 133 2.226 1.933 2.541 - 4TET O7 134 2.215 1.840 2.620 - 4TET C68 135 2.317 1.918 2.423 - 4TET C69 136 2.306 1.980 2.297 - 4TET C70 137 2.389 1.950 2.186 - 4TET C71 138 2.486 1.850 2.201 - 4TET C72 139 2.590 1.819 2.104 - 4TET C73 140 2.731 1.845 2.116 - 4TET C74 141 2.821 1.800 2.014 - 4TET C75 142 2.770 1.742 1.894 - 4TET O8 143 2.867 1.707 1.801 - 4TET C76 144 2.846 1.584 1.724 - 4TET C77 145 2.632 1.721 1.877 - 4TET C78 146 2.543 1.756 1.981 - 4TET C79 147 2.788 1.922 2.227 - 4TET C80 148 2.902 1.881 2.296 - 4TET C81 149 2.949 1.962 2.403 - 4TET C82 150 2.887 2.077 2.451 - 4TET C83 151 2.765 2.115 2.384 - 4TET C84 152 2.717 2.038 2.273 - 4TET C85 153 2.695 2.236 2.434 - 4TET N4 154 2.555 2.210 2.457 - 4TET C86 155 2.726 2.351 2.340 - 4TET C87 156 2.497 1.791 2.329 - 4TET C88 157 2.419 1.824 2.442 - 4TET H58 158 2.227 2.053 2.283 - 4TET H59 159 2.364 2.009 2.098 - 4TET H60 160 2.928 1.814 2.013 - 4TET H61 161 2.763 1.605 1.656 - 4TET H62 162 2.805 1.512 1.796 - 4TET H63 163 2.935 1.550 1.671 - 4TET H64 164 2.605 1.679 1.781 - 4TET H65 165 2.439 1.729 1.973 - 4TET H66 166 2.962 1.792 2.274 - 4TET H67 167 3.039 1.936 2.457 - 4TET H68 168 2.924 2.136 2.534 - 4TET H69 169 2.625 2.066 2.223 - 4TET H70 170 2.740 2.264 2.531 - 4TET H71 171 2.504 2.145 2.398 - 4TET H72 172 2.834 2.370 2.343 - 4TET H73 173 2.676 2.441 2.378 - 4TET H74 174 2.685 2.341 2.239 - 4TET H75 175 2.570 1.713 2.347 - 4TET H76 176 2.442 1.773 2.534 - 5CAP C89 177 2.048 2.312 1.499 - 5CAP O9 178 1.926 2.314 1.561 - 5CAP H77 179 2.121 2.251 1.553 - 5CAP H78 180 2.078 2.415 1.481 - 5CAP H79 181 2.031 2.274 1.397 - 6CAP C90 182 2.581 2.340 2.905 - 6CAP C91 183 2.475 2.311 2.800 - 6CAP C92 184 2.387 2.433 2.787 - 6CAP C93 185 2.408 2.178 2.860 - 6CAP O10 186 2.543 2.270 2.681 - 6CAP C94 187 2.481 2.245 2.563 - 6CAP O11 188 2.361 2.242 2.545 - 6CAP H80 189 2.533 2.337 3.004 - 6CAP H81 190 2.617 2.440 2.886 - 6CAP H82 191 2.659 2.263 2.901 - 6CAP H83 192 2.439 2.525 2.759 - 6CAP H84 193 2.357 2.458 2.890 - 6CAP H85 194 2.304 2.420 2.718 - 6CAP H86 195 2.338 2.202 2.940 - 6CAP H87 196 2.352 2.130 2.779 - 6CAP H88 197 2.481 2.103 2.892 - 4.32446 4.32446 4.32446 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4000.0 - 197 - 1TET C1 1 1.952 2.336 1.687 - 1TET O1 2 2.050 2.339 1.765 - 1TET C2 3 1.821 2.358 1.741 - 1TET C3 4 1.704 2.313 1.669 - 1TET C4 5 1.576 2.319 1.733 - 1TET C5 6 1.557 2.388 1.855 - 1TET C6 7 1.419 2.390 1.899 - 1TET C7 8 1.382 2.359 2.035 - 1TET C8 9 1.257 2.379 2.085 - 1TET C9 10 1.151 2.428 2.006 - 1TET O2 11 1.017 2.455 2.053 - 1TET C10 12 0.979 2.366 2.156 - 1TET C11 13 1.181 2.448 1.868 - 1TET C12 14 1.312 2.432 1.820 - 1TET C13 15 1.472 2.295 2.140 - 1TET C14 16 1.500 2.371 2.247 - 1TET C15 17 1.585 2.323 2.343 - 1TET C16 18 1.649 2.203 2.330 - 1TET C17 19 1.634 2.125 2.214 - 1TET C18 20 1.543 2.177 2.121 - 1TET C19 21 1.711 1.990 2.197 - 1TET N1 22 1.787 1.999 2.074 - 1TET C20 23 1.609 1.883 2.178 - 1TET C21 24 1.669 2.439 1.918 - 1TET C22 25 1.801 2.430 1.862 - 1TET H1 26 1.716 2.261 1.575 - 1TET H2 27 1.491 2.279 1.679 - 1TET H3 28 1.231 2.372 2.190 - 1TET H4 29 0.983 2.413 2.254 - 1TET H5 30 1.038 2.273 2.163 - 1TET H6 31 0.877 2.331 2.138 - 1TET H7 32 1.102 2.470 1.797 - 1TET H8 33 1.328 2.455 1.715 - 1TET H9 34 1.454 2.468 2.268 - 1TET H10 35 1.598 2.380 2.436 - 1TET H11 36 1.703 2.164 2.416 - 1TET H12 37 1.530 2.126 2.025 - 1TET H13 38 1.769 1.967 2.287 - 1TET H14 39 1.740 2.034 1.991 - 1TET H15 40 1.553 1.904 2.086 - 1TET H16 41 1.537 1.867 2.259 - 1TET H17 42 1.662 1.788 2.163 - 1TET H18 43 1.663 2.488 2.015 - 1TET H19 44 1.885 2.481 1.910 - 2TET C23 45 1.920 1.967 2.064 - 2TET O3 46 1.980 1.931 2.165 - 2TET C24 47 1.998 1.977 1.938 - 2TET C25 48 1.939 2.026 1.824 - 2TET C26 49 1.997 2.005 1.698 - 2TET C27 50 2.125 1.943 1.679 - 2TET C28 51 2.184 1.928 1.548 - 2TET C29 52 2.315 1.972 1.526 - 2TET C30 53 2.366 1.950 1.392 - 2TET C31 54 2.287 1.900 1.289 - 2TET O4 55 2.345 1.887 1.166 - 2TET C32 56 2.257 1.873 1.058 - 2TET C33 57 2.156 1.854 1.316 - 2TET C34 58 2.108 1.870 1.444 - 2TET C35 59 2.407 2.028 1.632 - 2TET C36 60 2.528 1.965 1.653 - 2TET C37 61 2.621 2.029 1.743 - 2TET C38 62 2.585 2.140 1.816 - 2TET C39 63 2.461 2.202 1.799 - 2TET C40 64 2.373 2.138 1.711 - 2TET C41 65 2.427 2.324 1.876 - 2TET N2 66 2.305 2.296 1.948 - 2TET C42 67 2.403 2.436 1.769 - 2TET C43 68 2.183 1.891 1.796 - 2TET C44 69 2.118 1.905 1.920 - 2TET H20 70 1.841 2.073 1.835 - 2TET H21 71 1.945 2.032 1.607 - 2TET H22 72 2.467 1.983 1.370 - 2TET H23 73 2.312 1.894 0.965 - 2TET H24 74 2.182 1.951 1.073 - 2TET H25 75 2.216 1.771 1.056 - 2TET H26 76 2.093 1.800 1.245 - 2TET H27 77 2.010 1.835 1.473 - 2TET H28 78 2.548 1.871 1.601 - 2TET H29 79 2.714 1.974 1.753 - 2TET H30 80 2.660 2.182 1.884 - 2TET H31 81 2.278 2.186 1.693 - 2TET H32 82 2.514 2.348 1.938 - 2TET H33 83 2.220 2.336 1.909 - 2TET H34 84 2.319 2.410 1.704 - 2TET H35 85 2.495 2.457 1.712 - 2TET H36 86 2.382 2.531 1.820 - 2TET H37 87 2.280 1.843 1.804 - 2TET H38 88 2.169 1.861 2.005 - 3TET C45 89 2.303 2.270 2.082 - 3TET O5 90 2.410 2.236 2.139 - 3TET C46 91 2.191 2.324 2.160 - 3TET C47 92 2.057 2.316 2.118 - 3TET C48 93 1.953 2.358 2.198 - 3TET C49 94 1.981 2.427 2.322 - 3TET C50 95 1.879 2.496 2.403 - 3TET C51 96 1.863 2.488 2.548 - 3TET C52 97 1.765 2.568 2.605 - 3TET C53 98 1.691 2.657 2.538 - 3TET O6 99 1.613 2.749 2.592 - 3TET C54 100 1.479 2.762 2.539 - 3TET C55 101 1.700 2.663 2.395 - 3TET C56 102 1.796 2.583 2.330 - 3TET C57 103 1.932 2.393 2.634 - 3TET C58 104 1.980 2.428 2.764 - 3TET C59 105 2.032 2.333 2.850 - 3TET C60 106 2.044 2.199 2.811 - 3TET C61 107 2.009 2.163 2.681 - 3TET C62 108 1.949 2.258 2.594 - 3TET C63 109 2.017 2.016 2.645 - 3TET N3 110 2.118 1.998 2.543 - 3TET C64 111 1.874 1.965 2.600 - 3TET C65 112 2.116 2.443 2.357 - 3TET C66 113 2.221 2.396 2.279 - 3TET H39 114 2.031 2.262 2.028 - 3TET H40 115 1.850 2.331 2.175 - 3TET H41 116 1.756 2.573 2.713 - 3TET H42 117 1.432 2.663 2.536 - 3TET H43 118 1.474 2.797 2.436 - 3TET H44 119 1.423 2.830 2.603 - 3TET H45 120 1.640 2.734 2.339 - 3TET H46 121 1.813 2.594 2.223 - 3TET H47 122 1.983 2.528 2.804 - 3TET H48 123 2.083 2.373 2.936 - 3TET H49 124 2.086 2.122 2.875 - 3TET H50 125 1.929 2.216 2.496 - 3TET H51 126 2.057 1.959 2.729 - 3TET H52 127 2.166 2.086 2.518 - 3TET H53 128 1.869 1.858 2.580 - 3TET H54 129 1.838 2.013 2.509 - 3TET H55 130 1.804 1.985 2.683 - 3TET H56 131 2.141 2.513 2.437 - 3TET H57 132 2.325 2.403 2.307 - 4TET C67 133 2.174 1.880 2.508 - 4TET O7 134 2.125 1.786 2.565 - 4TET C68 135 2.276 1.859 2.408 - 4TET C69 136 2.277 1.941 2.294 - 4TET C70 137 2.364 1.914 2.188 - 4TET C71 138 2.441 1.802 2.190 - 4TET C72 139 2.530 1.770 2.079 - 4TET C73 140 2.667 1.807 2.072 - 4TET C74 141 2.751 1.764 1.970 - 4TET C75 142 2.698 1.700 1.855 - 4TET O8 143 2.769 1.670 1.739 - 4TET C76 144 2.892 1.741 1.706 - 4TET C77 145 2.564 1.667 1.862 - 4TET C78 146 2.479 1.704 1.969 - 4TET C79 147 2.727 1.885 2.184 - 4TET C80 148 2.836 1.829 2.256 - 4TET C81 149 2.889 1.898 2.363 - 4TET C82 150 2.842 2.031 2.393 - 4TET C83 151 2.736 2.091 2.326 - 4TET C84 152 2.683 2.015 2.218 - 4TET C85 153 2.686 2.220 2.374 - 4TET N4 154 2.550 2.182 2.411 - 4TET C86 155 2.699 2.335 2.276 - 4TET C87 156 2.449 1.724 2.309 - 4TET C88 157 2.361 1.745 2.416 - 4TET H58 158 2.209 2.026 2.293 - 4TET H59 159 2.369 1.965 2.093 - 4TET H60 160 2.857 1.781 1.981 - 4TET H61 161 2.915 1.726 1.600 - 4TET H62 162 2.984 1.714 1.760 - 4TET H63 163 2.877 1.849 1.706 - 4TET H64 164 2.521 1.606 1.783 - 4TET H65 165 2.376 1.668 1.974 - 4TET H66 166 2.880 1.731 2.240 - 4TET H67 167 2.968 1.851 2.420 - 4TET H68 168 2.890 2.074 2.479 - 4TET H69 169 2.601 2.050 2.158 - 4TET H70 170 2.751 2.241 2.458 - 4TET H71 171 2.488 2.140 2.341 - 4TET H72 172 2.640 2.319 2.185 - 4TET H73 173 2.802 2.355 2.250 - 4TET H74 174 2.666 2.428 2.326 - 4TET H75 175 2.515 1.638 2.314 - 4TET H76 176 2.355 1.668 2.492 - 5CAP C89 177 2.085 2.323 1.486 - 5CAP O9 178 1.957 2.320 1.547 - 5CAP H77 179 2.084 2.364 1.384 - 5CAP H78 180 2.123 2.220 1.488 - 5CAP H79 181 2.154 2.390 1.538 - 6CAP C90 182 2.556 2.494 2.771 - 6CAP C91 183 2.460 2.381 2.720 - 6CAP C92 184 2.330 2.442 2.667 - 6CAP C93 185 2.424 2.284 2.833 - 6CAP O10 186 2.533 2.325 2.607 - 6CAP C94 187 2.481 2.221 2.526 - 6CAP O11 188 2.374 2.163 2.548 - 6CAP H80 189 2.511 2.549 2.855 - 6CAP H81 190 2.571 2.557 2.684 - 6CAP H82 191 2.653 2.457 2.807 - 6CAP H83 192 2.340 2.514 2.585 - 6CAP H84 193 2.269 2.487 2.746 - 6CAP H85 194 2.263 2.368 2.623 - 6CAP H86 195 2.348 2.214 2.801 - 6CAP H87 196 2.512 2.228 2.869 - 6CAP H88 197 2.377 2.341 2.915 - 4.33317 4.33317 4.33317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6000.0 - 197 - 1TET C1 1 1.931 2.359 1.682 - 1TET O1 2 2.032 2.378 1.751 - 1TET C2 3 1.798 2.371 1.749 - 1TET C3 4 1.677 2.316 1.686 - 1TET C4 5 1.554 2.319 1.754 - 1TET C5 6 1.541 2.371 1.881 - 1TET C6 7 1.404 2.396 1.932 - 1TET C7 8 1.364 2.358 2.061 - 1TET C8 9 1.229 2.391 2.104 - 1TET C9 10 1.131 2.446 2.027 - 1TET O2 11 1.007 2.466 2.082 - 1TET C10 12 0.902 2.491 1.987 - 1TET C11 13 1.170 2.477 1.894 - 1TET C12 14 1.305 2.451 1.850 - 1TET C13 15 1.452 2.294 2.163 - 1TET C14 16 1.449 2.340 2.299 - 1TET C15 17 1.531 2.284 2.394 - 1TET C16 18 1.612 2.167 2.368 - 1TET C17 19 1.615 2.123 2.235 - 1TET C18 20 1.538 2.189 2.136 - 1TET C19 21 1.695 2.007 2.199 - 1TET N1 22 1.766 2.034 2.076 - 1TET C20 23 1.593 1.890 2.175 - 1TET C21 24 1.660 2.415 1.945 - 1TET C22 25 1.783 2.426 1.878 - 1TET H1 26 1.691 2.271 1.588 - 1TET H2 27 1.466 2.283 1.703 - 1TET H3 28 1.202 2.355 2.203 - 1TET H4 29 0.882 2.414 1.912 - 1TET H5 30 0.907 2.590 1.940 - 1TET H6 31 0.811 2.483 2.048 - 1TET H7 32 1.096 2.521 1.828 - 1TET H8 33 1.338 2.487 1.754 - 1TET H9 34 1.393 2.430 2.322 - 1TET H10 35 1.535 2.320 2.496 - 1TET H11 36 1.672 2.121 2.447 - 1TET H12 37 1.537 2.150 2.035 - 1TET H13 38 1.762 1.975 2.279 - 1TET H14 39 1.725 2.085 1.998 - 1TET H15 40 1.647 1.794 2.167 - 1TET H16 41 1.537 1.901 2.081 - 1TET H17 42 1.526 1.876 2.261 - 1TET H18 43 1.647 2.455 2.044 - 1TET H19 44 1.870 2.461 1.934 - 2TET C23 45 1.899 1.983 2.071 - 2TET O3 46 1.954 1.943 2.174 - 2TET C24 47 1.978 1.979 1.948 - 2TET C25 48 1.917 2.022 1.826 - 2TET C26 49 1.983 1.998 1.703 - 2TET C27 50 2.110 1.938 1.701 - 2TET C28 51 2.170 1.919 1.572 - 2TET C29 52 2.305 1.962 1.545 - 2TET C30 53 2.360 1.930 1.423 - 2TET C31 54 2.294 1.867 1.324 - 2TET O4 55 2.377 1.831 1.225 - 2TET C32 56 2.318 1.765 1.118 - 2TET C33 57 2.157 1.838 1.343 - 2TET C34 58 2.096 1.865 1.463 - 2TET C35 59 2.386 2.027 1.645 - 2TET C36 60 2.511 1.969 1.675 - 2TET C37 61 2.591 2.033 1.767 - 2TET C38 62 2.553 2.153 1.823 - 2TET C39 63 2.431 2.220 1.795 - 2TET C40 64 2.355 2.156 1.696 - 2TET C41 65 2.404 2.350 1.867 - 2TET N2 66 2.281 2.329 1.950 - 2TET C42 67 2.385 2.465 1.764 - 2TET C43 68 2.174 1.901 1.820 - 2TET C44 69 2.106 1.916 1.942 - 2TET H20 70 1.817 2.064 1.821 - 2TET H21 71 1.946 2.037 1.609 - 2TET H22 72 2.462 1.964 1.410 - 2TET H23 73 2.392 1.774 1.038 - 2TET H24 74 2.225 1.813 1.085 - 2TET H25 75 2.294 1.659 1.131 - 2TET H26 76 2.093 1.799 1.265 - 2TET H27 77 1.992 1.835 1.473 - 2TET H28 78 2.551 1.883 1.621 - 2TET H29 79 2.688 1.990 1.794 - 2TET H30 80 2.617 2.186 1.906 - 2TET H31 81 2.263 2.201 1.661 - 2TET H32 82 2.487 2.384 1.929 - 2TET H33 83 2.191 2.314 1.906 - 2TET H34 84 2.291 2.443 1.712 - 2TET H35 85 2.466 2.471 1.692 - 2TET H36 86 2.380 2.565 1.810 - 2TET H37 87 2.275 1.863 1.818 - 2TET H38 88 2.151 1.883 2.036 - 3TET C45 89 2.282 2.305 2.081 - 3TET O5 90 2.388 2.267 2.129 - 3TET C46 91 2.170 2.332 2.170 - 3TET C47 92 2.046 2.288 2.132 - 3TET C48 93 1.936 2.333 2.197 - 3TET C49 94 1.948 2.419 2.306 - 3TET C50 95 1.827 2.480 2.376 - 3TET C51 96 1.806 2.463 2.517 - 3TET C52 97 1.693 2.529 2.574 - 3TET C53 98 1.623 2.625 2.502 - 3TET O6 99 1.530 2.700 2.575 - 3TET C54 100 1.483 2.824 2.521 - 3TET C55 101 1.649 2.642 2.369 - 3TET C56 102 1.749 2.565 2.301 - 3TET C57 103 1.897 2.387 2.603 - 3TET C58 104 1.954 2.440 2.716 - 3TET C59 105 2.034 2.358 2.796 - 3TET C60 106 2.061 2.231 2.764 - 3TET C61 107 2.003 2.172 2.648 - 3TET C62 108 1.922 2.250 2.573 - 3TET C63 109 2.029 2.025 2.623 - 3TET N3 110 2.137 2.015 2.528 - 3TET C64 111 1.909 1.954 2.572 - 3TET C65 112 2.076 2.454 2.348 - 3TET C66 113 2.193 2.411 2.281 - 3TET H39 114 2.027 2.230 2.042 - 3TET H40 115 1.836 2.309 2.162 - 3TET H41 116 1.670 2.518 2.679 - 3TET H42 117 1.440 2.878 2.605 - 3TET H43 118 1.401 2.809 2.450 - 3TET H44 119 1.562 2.881 2.472 - 3TET H45 120 1.594 2.714 2.309 - 3TET H46 121 1.782 2.591 2.201 - 3TET H47 122 1.929 2.540 2.752 - 3TET H48 123 2.084 2.414 2.875 - 3TET H49 124 2.125 2.173 2.829 - 3TET H50 125 1.889 2.208 2.479 - 3TET H51 126 2.064 1.977 2.717 - 3TET H52 127 2.160 2.101 2.475 - 3TET H53 128 1.826 1.959 2.642 - 3TET H54 129 1.926 1.847 2.561 - 3TET H55 130 1.877 1.997 2.475 - 3TET H56 131 2.088 2.516 2.437 - 3TET H57 132 2.295 2.434 2.309 - 4TET C67 133 2.229 1.912 2.527 - 4TET O7 134 2.221 1.818 2.610 - 4TET C68 135 2.329 1.903 2.418 - 4TET C69 136 2.317 1.969 2.295 - 4TET C70 137 2.412 1.942 2.193 - 4TET C71 138 2.514 1.842 2.206 - 4TET C72 139 2.605 1.818 2.097 - 4TET C73 140 2.740 1.865 2.090 - 4TET C74 141 2.825 1.815 1.989 - 4TET C75 142 2.782 1.726 1.894 - 4TET O8 143 2.877 1.680 1.800 - 4TET C76 144 2.821 1.639 1.671 - 4TET C77 145 2.645 1.688 1.893 - 4TET C78 146 2.561 1.727 1.998 - 4TET C79 147 2.794 1.966 2.186 - 4TET C80 148 2.915 1.948 2.250 - 4TET C81 149 2.962 2.044 2.340 - 4TET C82 150 2.886 2.155 2.372 - 4TET C83 151 2.759 2.173 2.314 - 4TET C84 152 2.717 2.079 2.215 - 4TET C85 153 2.678 2.294 2.346 - 4TET N4 154 2.533 2.264 2.369 - 4TET C86 155 2.700 2.388 2.228 - 4TET C87 156 2.524 1.774 2.331 - 4TET C88 157 2.427 1.807 2.430 - 4TET H58 158 2.229 2.030 2.285 - 4TET H59 159 2.402 1.999 2.101 - 4TET H60 160 2.924 1.856 1.975 - 4TET H61 161 2.742 1.711 1.649 - 4TET H62 162 2.769 1.543 1.676 - 4TET H63 163 2.893 1.633 1.589 - 4TET H64 164 2.606 1.620 1.817 - 4TET H65 165 2.462 1.683 2.007 - 4TET H66 166 2.979 1.862 2.231 - 4TET H67 167 3.053 2.022 2.395 - 4TET H68 168 2.916 2.234 2.441 - 4TET H69 169 2.622 2.095 2.164 - 4TET H70 170 2.722 2.347 2.431 - 4TET H71 171 2.469 2.258 2.290 - 4TET H72 172 2.804 2.403 2.197 - 4TET H73 173 2.659 2.485 2.258 - 4TET H74 174 2.638 2.354 2.145 - 4TET H75 175 2.602 1.700 2.335 - 4TET H76 176 2.435 1.758 2.528 - 5CAP C89 177 2.059 2.292 1.491 - 5CAP O9 178 1.934 2.321 1.552 - 5CAP H77 179 2.094 2.197 1.533 - 5CAP H78 180 2.135 2.367 1.509 - 5CAP H79 181 2.055 2.283 1.383 - 6CAP C90 182 2.436 2.091 2.756 - 6CAP C91 183 2.510 2.224 2.739 - 6CAP C92 184 2.631 2.215 2.839 - 6CAP C93 185 2.425 2.343 2.799 - 6CAP O10 186 2.563 2.247 2.601 - 6CAP C94 187 2.482 2.237 2.495 - 6CAP O11 188 2.362 2.231 2.507 - 6CAP H80 189 2.489 2.006 2.710 - 6CAP H81 190 2.336 2.094 2.710 - 6CAP H82 191 2.419 2.065 2.860 - 6CAP H83 192 2.604 2.194 2.943 - 6CAP H84 193 2.681 2.312 2.836 - 6CAP H85 194 2.702 2.138 2.808 - 6CAP H86 195 2.333 2.367 2.747 - 6CAP H87 196 2.403 2.327 2.905 - 6CAP H88 197 2.485 2.435 2.798 - 4.33621 4.33621 4.33621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10000.0 - 197 - 1TET C1 1 1.981 2.398 1.776 - 1TET O1 2 2.062 2.412 1.863 - 1TET C2 3 1.839 2.387 1.805 - 1TET C3 4 1.752 2.326 1.708 - 1TET C4 5 1.618 2.321 1.737 - 1TET C5 6 1.558 2.374 1.859 - 1TET C6 7 1.410 2.374 1.887 - 1TET C7 8 1.343 2.350 2.007 - 1TET C8 9 1.202 2.360 2.012 - 1TET C9 10 1.131 2.399 1.903 - 1TET O2 11 0.994 2.417 1.914 - 1TET C10 12 0.920 2.471 1.804 - 1TET C11 13 1.199 2.430 1.782 - 1TET C12 14 1.336 2.411 1.774 - 1TET C13 15 1.413 2.301 2.127 - 1TET C14 16 1.403 2.367 2.247 - 1TET C15 17 1.475 2.317 2.360 - 1TET C16 18 1.565 2.213 2.351 - 1TET C17 19 1.582 2.151 2.229 - 1TET C18 20 1.503 2.193 2.119 - 1TET C19 21 1.669 2.031 2.221 - 1TET N1 22 1.753 2.036 2.099 - 1TET C20 23 1.591 1.900 2.225 - 1TET C21 24 1.649 2.423 1.949 - 1TET C22 25 1.786 2.430 1.931 - 1TET H1 26 1.786 2.297 1.610 - 1TET H2 27 1.555 2.273 1.662 - 1TET H3 28 1.155 2.337 2.107 - 1TET H4 29 0.938 2.418 1.710 - 1TET H5 30 0.941 2.576 1.790 - 1TET H6 31 0.812 2.461 1.821 - 1TET H7 32 1.140 2.465 1.698 - 1TET H8 33 1.384 2.447 1.684 - 1TET H9 34 1.332 2.448 2.266 - 1TET H10 35 1.470 2.366 2.457 - 1TET H11 36 1.605 2.175 2.446 - 1TET H12 37 1.514 2.146 2.022 - 1TET H13 38 1.739 2.038 2.305 - 1TET H14 39 1.710 2.044 2.007 - 1TET H15 40 1.656 1.814 2.221 - 1TET H16 41 1.523 1.896 2.139 - 1TET H17 42 1.524 1.896 2.312 - 1TET H18 43 1.607 2.470 2.037 - 1TET H19 44 1.849 2.472 2.009 - 2TET C23 45 1.878 1.977 2.095 - 2TET O3 46 1.919 1.914 2.194 - 2TET C24 47 1.966 1.987 1.974 - 2TET C25 48 1.917 2.047 1.860 - 2TET C26 49 1.983 2.039 1.741 - 2TET C27 50 2.110 1.986 1.735 - 2TET C28 51 2.181 1.979 1.601 - 2TET C29 52 2.320 2.005 1.579 - 2TET C30 53 2.379 1.985 1.449 - 2TET C31 54 2.295 1.946 1.342 - 2TET O4 55 2.361 1.906 1.224 - 2TET C32 56 2.276 1.881 1.109 - 2TET C33 57 2.156 1.933 1.363 - 2TET C34 58 2.096 1.952 1.488 - 2TET C35 59 2.415 2.046 1.685 - 2TET C36 60 2.543 1.993 1.689 - 2TET C37 61 2.635 2.040 1.781 - 2TET C38 62 2.594 2.135 1.872 - 2TET C39 63 2.468 2.194 1.866 - 2TET C40 64 2.377 2.148 1.774 - 2TET C41 65 2.423 2.312 1.952 - 2TET N2 66 2.297 2.289 2.012 - 2TET C42 67 2.414 2.440 1.874 - 2TET C43 68 2.163 1.929 1.849 - 2TET C44 69 2.089 1.929 1.968 - 2TET H20 70 1.819 2.096 1.869 - 2TET H21 71 1.932 2.080 1.654 - 2TET H22 72 2.484 2.009 1.436 - 2TET H23 73 2.340 1.862 1.022 - 2TET H24 74 2.207 1.964 1.093 - 2TET H25 75 2.216 1.792 1.132 - 2TET H26 76 2.083 1.915 1.285 - 2TET H27 77 1.990 1.935 1.499 - 2TET H28 78 2.570 1.912 1.624 - 2TET H29 79 2.737 2.000 1.783 - 2TET H30 80 2.666 2.174 1.945 - 2TET H31 81 2.275 2.182 1.779 - 2TET H32 82 2.503 2.325 2.026 - 2TET H33 83 2.209 2.330 1.979 - 2TET H34 84 2.355 2.431 1.783 - 2TET H35 85 2.514 2.475 1.846 - 2TET H36 86 2.366 2.511 1.942 - 2TET H37 87 2.260 1.879 1.846 - 2TET H38 88 2.134 1.888 2.059 - 3TET C45 89 2.286 2.246 2.146 - 3TET O5 90 2.391 2.216 2.200 - 3TET C46 91 2.167 2.279 2.225 - 3TET C47 92 2.037 2.276 2.177 - 3TET C48 93 1.926 2.316 2.240 - 3TET C49 94 1.941 2.359 2.372 - 3TET C50 95 1.824 2.415 2.451 - 3TET C51 96 1.801 2.383 2.585 - 3TET C52 97 1.711 2.466 2.656 - 3TET C53 98 1.635 2.570 2.598 - 3TET O6 99 1.570 2.653 2.686 - 3TET C54 100 1.470 2.745 2.626 - 3TET C55 101 1.645 2.586 2.462 - 3TET C56 102 1.744 2.515 2.391 - 3TET C57 103 1.872 2.271 2.661 - 3TET C58 104 1.925 2.299 2.787 - 3TET C59 105 1.989 2.195 2.852 - 3TET C60 106 1.996 2.062 2.800 - 3TET C61 107 1.941 2.037 2.677 - 3TET C62 108 1.883 2.140 2.602 - 3TET C63 109 1.951 1.896 2.619 - 3TET N3 110 2.054 1.893 2.516 - 3TET C64 111 1.818 1.841 2.565 - 3TET C65 112 2.063 2.346 2.432 - 3TET C66 113 2.175 2.304 2.360 - 3TET H39 114 2.038 2.244 2.073 - 3TET H40 115 1.827 2.326 2.198 - 3TET H41 116 1.700 2.452 2.764 - 3TET H42 117 1.404 2.771 2.709 - 3TET H43 118 1.409 2.689 2.556 - 3TET H44 119 1.518 2.835 2.586 - 3TET H45 120 1.582 2.653 2.405 - 3TET H46 121 1.763 2.534 2.287 - 3TET H47 122 1.916 2.400 2.826 - 3TET H48 123 2.020 2.213 2.955 - 3TET H49 124 2.052 1.987 2.856 - 3TET H50 125 1.845 2.118 2.503 - 3TET H51 126 1.976 1.830 2.702 - 3TET H52 127 2.030 1.929 2.423 - 3TET H53 128 1.834 1.747 2.512 - 3TET H54 129 1.770 1.911 2.496 - 3TET H55 130 1.745 1.832 2.646 - 3TET H56 131 2.076 2.365 2.537 - 3TET H57 132 2.274 2.305 2.404 - 4TET C67 133 2.138 1.787 2.510 - 4TET O7 134 2.125 1.692 2.582 - 4TET C68 135 2.222 1.764 2.390 - 4TET C69 136 2.269 1.880 2.320 - 4TET C70 137 2.367 1.869 2.217 - 4TET C71 138 2.412 1.746 2.171 - 4TET C72 139 2.518 1.736 2.075 - 4TET C73 140 2.645 1.785 2.107 - 4TET C74 141 2.745 1.775 2.014 - 4TET C75 142 2.725 1.719 1.889 - 4TET O8 143 2.832 1.725 1.811 - 4TET C76 144 2.819 1.641 1.697 - 4TET C77 145 2.597 1.672 1.859 - 4TET C78 146 2.494 1.675 1.948 - 4TET C79 147 2.667 1.844 2.238 - 4TET C80 148 2.669 1.765 2.355 - 4TET C81 149 2.697 1.824 2.479 - 4TET C82 150 2.716 1.958 2.484 - 4TET C83 151 2.713 2.038 2.370 - 4TET C84 152 2.685 1.983 2.247 - 4TET C85 153 2.746 2.186 2.384 - 4TET N4 154 2.640 2.278 2.336 - 4TET C86 155 2.876 2.221 2.300 - 4TET C87 156 2.370 1.633 2.243 - 4TET C88 157 2.283 1.638 2.356 - 4TET H58 158 2.239 1.982 2.339 - 4TET H59 159 2.398 1.958 2.162 - 4TET H60 160 2.846 1.808 2.036 - 4TET H61 161 2.747 1.671 1.620 - 4TET H62 162 2.811 1.537 1.726 - 4TET H63 163 2.918 1.646 1.652 - 4TET H64 164 2.574 1.641 1.757 - 4TET H65 165 2.400 1.627 1.922 - 4TET H66 166 2.651 1.660 2.334 - 4TET H67 167 2.694 1.768 2.571 - 4TET H68 168 2.729 2.003 2.582 - 4TET H69 169 2.671 2.050 2.164 - 4TET H70 170 2.768 2.209 2.488 - 4TET H71 171 2.559 2.243 2.285 - 4TET H72 172 2.903 2.326 2.313 - 4TET H73 173 2.856 2.205 2.193 - 4TET H74 174 2.959 2.157 2.329 - 4TET H75 175 2.411 1.536 2.215 - 4TET H76 176 2.262 1.547 2.410 - 5CAP C89 177 2.138 2.429 1.593 - 5CAP O9 178 2.007 2.391 1.644 - 5CAP H77 179 2.137 2.442 1.485 - 5CAP H78 180 2.207 2.351 1.628 - 5CAP H79 181 2.170 2.521 1.643 - 6CAP C90 182 2.567 2.649 2.567 - 6CAP C91 183 2.693 2.610 2.490 - 6CAP C92 184 2.811 2.636 2.588 - 6CAP C93 185 2.707 2.703 2.368 - 6CAP O10 186 2.712 2.471 2.453 - 6CAP C94 187 2.623 2.411 2.370 - 6CAP O11 188 2.532 2.467 2.317 - 6CAP H80 189 2.553 2.584 2.654 - 6CAP H81 190 2.479 2.634 2.504 - 6CAP H82 191 2.575 2.753 2.599 - 6CAP H83 192 2.810 2.739 2.625 - 6CAP H84 193 2.898 2.617 2.526 - 6CAP H85 194 2.812 2.572 2.676 - 6CAP H86 195 2.793 2.667 2.311 - 6CAP H87 196 2.620 2.705 2.301 - 6CAP H88 197 2.726 2.806 2.401 - 4.32092 4.32092 4.32092 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12000.0 - 197 - 1TET C1 1 1.900 1.981 1.596 - 1TET O1 2 2.010 1.925 1.581 - 1TET C2 3 1.786 1.914 1.667 - 1TET C3 4 1.798 1.783 1.716 - 1TET C4 5 1.698 1.721 1.803 - 1TET C5 6 1.579 1.788 1.818 - 1TET C6 7 1.463 1.730 1.895 - 1TET C7 8 1.378 1.805 1.993 - 1TET C8 9 1.255 1.738 2.031 - 1TET C9 10 1.217 1.614 1.995 - 1TET O2 11 1.106 1.545 2.033 - 1TET C10 12 1.056 1.561 2.164 - 1TET C11 13 1.300 1.544 1.904 - 1TET C12 14 1.418 1.599 1.855 - 1TET C13 15 1.418 1.937 2.053 - 1TET C14 16 1.323 2.042 2.059 - 1TET C15 17 1.358 2.167 2.106 - 1TET C16 18 1.490 2.188 2.152 - 1TET C17 19 1.583 2.084 2.153 - 1TET C18 20 1.545 1.963 2.103 - 1TET C19 21 1.723 2.115 2.208 - 1TET N1 22 1.817 2.139 2.106 - 1TET C20 23 1.767 2.006 2.295 - 1TET C21 24 1.561 1.912 1.765 - 1TET C22 25 1.661 1.978 1.690 - 1TET H1 26 1.890 1.724 1.710 - 1TET H2 27 1.722 1.627 1.850 - 1TET H3 28 1.188 1.787 2.101 - 1TET H4 29 1.109 1.498 2.236 - 1TET H5 30 0.955 1.520 2.170 - 1TET H6 31 1.038 1.667 2.186 - 1TET H7 32 1.275 1.446 1.865 - 1TET H8 33 1.467 1.543 1.776 - 1TET H9 34 1.219 2.028 2.032 - 1TET H10 35 1.287 2.248 2.111 - 1TET H11 36 1.510 2.286 2.196 - 1TET H12 37 1.611 1.878 2.090 - 1TET H13 38 1.717 2.204 2.271 - 1TET H14 39 1.789 2.099 2.017 - 1TET H15 40 1.696 1.983 2.375 - 1TET H16 41 1.864 2.032 2.338 - 1TET H17 42 1.784 1.914 2.237 - 1TET H18 43 1.470 1.969 1.776 - 1TET H19 44 1.630 2.078 1.658 - 2TET C23 45 1.901 2.245 2.091 - 2TET O3 46 1.920 2.318 2.190 - 2TET C24 47 1.977 2.278 1.967 - 2TET C25 48 2.011 2.409 1.934 - 2TET C26 49 2.074 2.439 1.814 - 2TET C27 50 2.112 2.334 1.729 - 2TET C28 51 2.176 2.368 1.599 - 2TET C29 52 2.292 2.300 1.552 - 2TET C30 53 2.334 2.336 1.421 - 2TET C31 54 2.273 2.433 1.343 - 2TET O4 55 2.326 2.462 1.220 - 2TET C32 56 2.452 2.528 1.216 - 2TET C33 57 2.165 2.500 1.394 - 2TET C34 58 2.109 2.459 1.515 - 2TET C35 59 2.365 2.206 1.631 - 2TET C36 60 2.370 2.070 1.594 - 2TET C37 61 2.422 1.977 1.684 - 2TET C38 62 2.479 2.018 1.808 - 2TET C39 63 2.473 2.156 1.842 - 2TET C40 64 2.417 2.247 1.750 - 2TET C41 65 2.528 2.209 1.978 - 2TET N2 66 2.436 2.293 2.045 - 2TET C42 67 2.666 2.275 1.953 - 2TET C43 68 2.085 2.202 1.762 - 2TET C44 69 2.008 2.174 1.884 - 2TET H20 70 1.988 2.494 1.996 - 2TET H21 71 2.104 2.540 1.785 - 2TET H22 72 2.408 2.271 1.377 - 2TET H23 73 2.502 2.524 1.120 - 2TET H24 74 2.518 2.495 1.297 - 2TET H25 75 2.423 2.633 1.231 - 2TET H26 76 2.124 2.580 1.332 - 2TET H27 77 2.019 2.506 1.551 - 2TET H28 78 2.324 2.034 1.502 - 2TET H29 79 2.416 1.873 1.655 - 2TET H30 80 2.516 1.946 1.879 - 2TET H31 81 2.417 2.353 1.771 - 2TET H32 82 2.548 2.121 2.041 - 2TET H33 83 2.361 2.340 1.994 - 2TET H34 84 2.709 2.304 2.048 - 2TET H35 85 2.658 2.361 1.885 - 2TET H36 86 2.731 2.199 1.909 - 2TET H37 87 2.119 2.116 1.704 - 2TET H38 88 1.974 2.074 1.911 - 3TET C45 89 2.437 2.325 2.183 - 3TET O5 90 2.521 2.276 2.263 - 3TET C46 91 2.358 2.442 2.228 - 3TET C47 92 2.281 2.523 2.138 - 3TET C48 93 2.222 2.643 2.183 - 3TET C49 94 2.213 2.673 2.324 - 3TET C50 95 2.144 2.789 2.377 - 3TET C51 96 2.086 2.795 2.507 - 3TET C52 97 2.031 2.921 2.546 - 3TET C53 98 2.032 3.040 2.465 - 3TET O6 99 1.985 3.166 2.497 - 3TET C54 100 1.888 3.165 2.598 - 3TET C55 101 2.092 3.028 2.342 - 3TET C56 102 2.148 2.909 2.303 - 3TET C57 103 2.056 2.678 2.593 - 3TET C58 104 2.105 2.678 2.723 - 3TET C59 105 2.076 2.563 2.805 - 3TET C60 106 2.013 2.449 2.751 - 3TET C61 107 1.967 2.451 2.620 - 3TET C62 108 1.985 2.569 2.546 - 3TET C63 109 1.907 2.330 2.565 - 3TET N3 110 1.986 2.265 2.467 - 3TET C64 111 1.766 2.366 2.507 - 3TET C65 112 2.277 2.588 2.413 - 3TET C66 113 2.353 2.478 2.366 - 3TET H39 114 2.275 2.505 2.031 - 3TET H40 115 2.169 2.702 2.110 - 3TET H41 116 1.991 2.936 2.647 - 3TET H42 117 1.935 3.168 2.697 - 3TET H43 118 1.813 3.086 2.584 - 3TET H44 119 1.832 3.259 2.595 - 3TET H45 120 2.092 3.115 2.278 - 3TET H46 121 2.190 2.903 2.203 - 3TET H47 122 2.158 2.764 2.765 - 3TET H48 123 2.104 2.570 2.910 - 3TET H49 124 2.005 2.362 2.817 - 3TET H50 125 1.950 2.563 2.442 - 3TET H51 126 1.881 2.258 2.643 - 3TET H52 127 1.968 2.302 2.374 - 3TET H53 128 1.715 2.272 2.484 - 3TET H54 129 1.770 2.432 2.421 - 3TET H55 130 1.708 2.412 2.589 - 3TET H56 131 2.283 2.609 2.519 - 3TET H57 132 2.404 2.421 2.444 - 4TET C67 133 2.072 2.162 2.490 - 4TET O7 134 2.087 2.122 2.605 - 4TET C68 135 2.129 2.080 2.383 - 4TET C69 136 2.167 2.133 2.254 - 4TET C70 137 2.225 2.054 2.161 - 4TET C71 138 2.247 1.916 2.183 - 4TET C72 139 2.295 1.839 2.075 - 4TET C73 140 2.404 1.752 2.085 - 4TET C74 141 2.433 1.666 1.975 - 4TET C75 142 2.351 1.666 1.858 - 4TET O8 143 2.377 1.584 1.751 - 4TET C76 144 2.509 1.587 1.698 - 4TET C77 145 2.242 1.753 1.854 - 4TET C78 146 2.212 1.834 1.960 - 4TET C79 147 2.503 1.756 2.194 - 4TET C80 148 2.551 1.630 2.244 - 4TET C81 149 2.649 1.627 2.338 - 4TET C82 150 2.714 1.748 2.378 - 4TET C83 151 2.666 1.871 2.338 - 4TET C84 152 2.555 1.873 2.248 - 4TET C85 153 2.737 1.996 2.382 - 4TET N4 154 2.639 2.089 2.436 - 4TET C86 155 2.806 2.055 2.254 - 4TET C87 156 2.222 1.865 2.310 - 4TET C88 157 2.154 1.942 2.403 - 4TET H58 158 2.166 2.240 2.241 - 4TET H59 159 2.261 2.101 2.069 - 4TET H60 160 2.523 1.605 1.980 - 4TET H61 161 2.553 1.686 1.710 - 4TET H62 162 2.500 1.569 1.590 - 4TET H63 163 2.572 1.510 1.744 - 4TET H64 164 2.177 1.761 1.767 - 4TET H65 165 2.127 1.899 1.943 - 4TET H66 166 2.493 1.545 2.207 - 4TET H67 167 2.691 1.533 2.376 - 4TET H68 168 2.801 1.741 2.442 - 4TET H69 169 2.523 1.970 2.211 - 4TET H70 170 2.805 1.965 2.461 - 4TET H71 171 2.591 2.150 2.368 - 4TET H72 172 2.881 1.985 2.214 - 4TET H73 173 2.864 2.147 2.269 - 4TET H74 174 2.731 2.084 2.178 - 4TET H75 175 2.253 1.763 2.333 - 4TET H76 176 2.133 1.883 2.491 - 5CAP C89 177 1.953 2.145 1.438 - 5CAP O9 178 1.866 2.106 1.549 - 5CAP H77 179 1.945 2.068 1.362 - 5CAP H78 180 2.057 2.153 1.469 - 5CAP H79 181 1.924 2.246 1.409 - 6CAP C90 182 2.351 2.320 2.710 - 6CAP C91 183 2.452 2.207 2.719 - 6CAP C92 184 2.372 2.081 2.768 - 6CAP C93 185 2.558 2.244 2.824 - 6CAP O10 186 2.506 2.191 2.588 - 6CAP C94 187 2.590 2.093 2.562 - 6CAP O11 188 2.634 2.013 2.648 - 6CAP H80 189 2.289 2.306 2.621 - 6CAP H81 190 2.398 2.419 2.695 - 6CAP H82 191 2.289 2.310 2.799 - 6CAP H83 192 2.443 2.003 2.799 - 6CAP H84 193 2.309 2.048 2.685 - 6CAP H85 194 2.313 2.108 2.856 - 6CAP H86 195 2.634 2.306 2.777 - 6CAP H87 196 2.520 2.295 2.913 - 6CAP H88 197 2.597 2.152 2.867 - 4.32062 4.32062 4.32062 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16000.0 - 197 - 1TET C1 1 1.892 2.448 1.711 - 1TET O1 2 1.953 2.534 1.777 - 1TET C2 3 1.756 2.405 1.751 - 1TET C3 4 1.681 2.315 1.681 - 1TET C4 5 1.550 2.292 1.723 - 1TET C5 6 1.491 2.355 1.832 - 1TET C6 7 1.347 2.331 1.868 - 1TET C7 8 1.293 2.318 2.000 - 1TET C8 9 1.157 2.315 2.020 - 1TET C9 10 1.063 2.319 1.912 - 1TET O2 11 0.928 2.323 1.943 - 1TET C10 12 0.833 2.257 1.855 - 1TET C11 13 1.119 2.314 1.786 - 1TET C12 14 1.257 2.327 1.759 - 1TET C13 15 1.383 2.308 2.124 - 1TET C14 16 1.350 2.383 2.244 - 1TET C15 17 1.435 2.379 2.350 - 1TET C16 18 1.548 2.298 2.348 - 1TET C17 19 1.581 2.222 2.235 - 1TET C18 20 1.495 2.225 2.125 - 1TET C19 21 1.684 2.120 2.242 - 1TET N1 22 1.765 2.124 2.123 - 1TET C20 23 1.627 1.981 2.264 - 1TET C21 24 1.575 2.438 1.904 - 1TET C22 25 1.708 2.464 1.869 - 1TET H1 26 1.719 2.263 1.593 - 1TET H2 27 1.500 2.225 1.655 - 1TET H3 28 1.114 2.308 2.120 - 1TET H4 29 0.738 2.258 1.910 - 1TET H5 30 0.861 2.155 1.829 - 1TET H6 31 0.818 2.319 1.767 - 1TET H7 32 1.051 2.312 1.701 - 1TET H8 33 1.288 2.333 1.656 - 1TET H9 34 1.254 2.433 2.246 - 1TET H10 35 1.414 2.438 2.438 - 1TET H11 36 1.609 2.294 2.438 - 1TET H12 37 1.513 2.159 2.040 - 1TET H13 38 1.751 2.144 2.326 - 1TET H14 39 1.731 2.134 2.027 - 1TET H15 40 1.586 1.982 2.365 - 1TET H16 41 1.701 1.900 2.264 - 1TET H17 42 1.550 1.958 2.190 - 1TET H18 43 1.547 2.487 1.997 - 1TET H19 44 1.768 2.536 1.923 - 2TET C23 45 1.894 2.078 2.108 - 2TET O3 46 1.951 2.040 2.211 - 2TET C24 47 1.964 2.068 1.978 - 2TET C25 48 1.910 2.122 1.861 - 2TET C26 49 1.971 2.094 1.736 - 2TET C27 50 2.092 2.021 1.730 - 2TET C28 51 2.155 1.980 1.605 - 2TET C29 52 2.291 1.972 1.580 - 2TET C30 53 2.335 1.920 1.457 - 2TET C31 54 2.247 1.881 1.357 - 2TET O4 55 2.300 1.843 1.235 - 2TET C32 56 2.230 1.743 1.158 - 2TET C33 57 2.107 1.891 1.386 - 2TET C34 58 2.060 1.935 1.508 - 2TET C35 59 2.399 2.030 1.672 - 2TET C36 60 2.518 1.963 1.690 - 2TET C37 61 2.612 2.007 1.784 - 2TET C38 62 2.590 2.127 1.851 - 2TET C39 63 2.477 2.200 1.830 - 2TET C40 64 2.384 2.152 1.741 - 2TET C41 65 2.459 2.336 1.908 - 2TET N2 66 2.334 2.329 1.983 - 2TET C42 67 2.457 2.445 1.805 - 2TET C43 68 2.149 1.977 1.850 - 2TET C44 69 2.082 1.997 1.968 - 2TET H20 70 1.814 2.173 1.861 - 2TET H21 71 1.925 2.132 1.645 - 2TET H22 72 2.439 1.930 1.431 - 2TET H23 73 2.140 1.787 1.115 - 2TET H24 74 2.195 1.655 1.214 - 2TET H25 75 2.290 1.714 1.072 - 2TET H26 76 2.042 1.858 1.306 - 2TET H27 77 1.953 1.942 1.518 - 2TET H28 78 2.546 1.869 1.643 - 2TET H29 79 2.703 1.949 1.797 - 2TET H30 80 2.668 2.169 1.915 - 2TET H31 81 2.288 2.203 1.727 - 2TET H32 82 2.548 2.343 1.971 - 2TET H33 83 2.251 2.357 1.932 - 2TET H34 84 2.556 2.466 1.764 - 2TET H35 85 2.416 2.530 1.861 - 2TET H36 86 2.387 2.415 1.726 - 2TET H37 87 2.232 1.907 1.850 - 2TET H38 88 2.131 1.960 2.058 - 3TET C45 89 2.329 2.344 2.124 - 3TET O5 90 2.430 2.338 2.190 - 3TET C46 91 2.205 2.380 2.192 - 3TET C47 92 2.083 2.384 2.118 - 3TET C48 93 1.958 2.418 2.177 - 3TET C49 94 1.958 2.457 2.309 - 3TET C50 95 1.831 2.506 2.369 - 3TET C51 96 1.789 2.485 2.503 - 3TET C52 97 1.674 2.553 2.550 - 3TET C53 98 1.597 2.633 2.472 - 3TET O6 99 1.484 2.689 2.527 - 3TET C54 100 1.411 2.777 2.444 - 3TET C55 101 1.641 2.651 2.340 - 3TET C56 102 1.753 2.583 2.289 - 3TET C57 103 1.856 2.396 2.601 - 3TET C58 104 1.879 2.434 2.741 - 3TET C59 105 1.941 2.344 2.830 - 3TET C60 106 1.971 2.215 2.791 - 3TET C61 107 1.941 2.169 2.662 - 3TET C62 108 1.887 2.260 2.571 - 3TET C63 109 1.980 2.024 2.620 - 3TET N3 110 2.081 2.030 2.510 - 3TET C64 111 1.856 1.947 2.566 - 3TET C65 112 2.075 2.452 2.383 - 3TET C66 113 2.194 2.414 2.323 - 3TET H39 114 2.087 2.347 2.016 - 3TET H40 115 1.862 2.414 2.127 - 3TET H41 116 1.638 2.524 2.649 - 3TET H42 117 1.370 2.721 2.360 - 3TET H43 118 1.476 2.855 2.403 - 3TET H44 119 1.333 2.833 2.497 - 3TET H45 120 1.593 2.718 2.270 - 3TET H46 121 1.774 2.604 2.184 - 3TET H47 122 1.864 2.537 2.772 - 3TET H48 123 1.971 2.384 2.925 - 3TET H49 124 2.021 2.149 2.861 - 3TET H50 125 1.850 2.234 2.473 - 3TET H51 126 2.018 1.976 2.710 - 3TET H52 127 2.045 2.047 2.416 - 3TET H53 128 1.818 1.995 2.475 - 3TET H54 129 1.772 1.943 2.636 - 3TET H55 130 1.883 1.842 2.556 - 3TET H56 131 2.071 2.486 2.486 - 3TET H57 132 2.276 2.401 2.392 - 4TET C67 133 2.213 1.993 2.529 - 4TET O7 134 2.248 1.966 2.647 - 4TET C68 135 2.308 1.964 2.419 - 4TET C69 136 2.288 2.019 2.288 - 4TET C70 137 2.378 1.990 2.185 - 4TET C71 138 2.488 1.902 2.209 - 4TET C72 139 2.568 1.843 2.099 - 4TET C73 140 2.712 1.828 2.103 - 4TET C74 141 2.776 1.743 2.011 - 4TET C75 142 2.709 1.688 1.902 - 4TET O8 143 2.786 1.624 1.811 - 4TET C76 144 2.776 1.664 1.675 - 4TET C77 145 2.574 1.702 1.889 - 4TET C78 146 2.506 1.786 1.987 - 4TET C79 147 2.792 1.904 2.209 - 4TET C80 148 2.909 1.862 2.272 - 4TET C81 149 2.979 1.936 2.364 - 4TET C82 150 2.933 2.066 2.394 - 4TET C83 151 2.823 2.118 2.324 - 4TET C84 152 2.752 2.038 2.232 - 4TET C85 153 2.780 2.261 2.347 - 4TET N4 154 2.639 2.265 2.394 - 4TET C86 155 2.795 2.341 2.214 - 4TET C87 156 2.508 1.857 2.334 - 4TET C88 157 2.421 1.886 2.439 - 4TET H58 158 2.205 2.088 2.275 - 4TET H59 159 2.370 2.044 2.090 - 4TET H60 160 2.884 1.740 2.011 - 4TET H61 161 2.809 1.571 1.627 - 4TET H62 162 2.836 1.751 1.650 - 4TET H63 163 2.671 1.677 1.648 - 4TET H64 164 2.513 1.655 1.813 - 4TET H65 165 2.400 1.803 1.973 - 4TET H66 166 2.956 1.769 2.242 - 4TET H67 167 3.062 1.904 2.427 - 4TET H68 168 2.973 2.128 2.473 - 4TET H69 169 2.664 2.076 2.182 - 4TET H70 170 2.838 2.306 2.428 - 4TET H71 171 2.564 2.268 2.324 - 4TET H72 172 2.759 2.443 2.229 - 4TET H73 173 2.722 2.297 2.147 - 4TET H74 174 2.893 2.338 2.166 - 4TET H75 175 2.590 1.789 2.354 - 4TET H76 176 2.441 1.837 2.535 - 5CAP C89 177 2.070 2.418 1.556 - 5CAP O9 178 1.934 2.398 1.592 - 5CAP H77 179 2.108 2.321 1.521 - 5CAP H78 180 2.130 2.459 1.638 - 5CAP H79 181 2.060 2.494 1.478 - 6CAP C90 182 2.649 2.208 2.837 - 6CAP C91 183 2.726 2.134 2.723 - 6CAP C92 184 2.668 1.999 2.692 - 6CAP C93 185 2.874 2.106 2.760 - 6CAP O10 186 2.718 2.219 2.610 - 6CAP C94 187 2.611 2.226 2.522 - 6CAP O11 188 2.492 2.218 2.547 - 6CAP H80 189 2.544 2.215 2.808 - 6CAP H81 190 2.693 2.308 2.855 - 6CAP H82 191 2.658 2.135 2.918 - 6CAP H83 192 2.681 1.921 2.767 - 6CAP H84 193 2.710 1.962 2.598 - 6CAP H85 194 2.561 2.008 2.674 - 6CAP H86 195 2.924 2.199 2.789 - 6CAP H87 196 2.872 2.033 2.842 - 6CAP H88 197 2.921 2.053 2.677 - 4.35194 4.35194 4.35194 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18000.0 - 197 - 1TET C1 1 1.544 2.905 1.782 - 1TET O1 2 1.488 3.015 1.799 - 1TET C2 3 1.469 2.784 1.799 - 1TET C3 4 1.529 2.662 1.781 - 1TET C4 5 1.458 2.543 1.799 - 1TET C5 6 1.315 2.535 1.826 - 1TET C6 7 1.241 2.410 1.845 - 1TET C7 8 1.283 2.305 1.931 - 1TET C8 9 1.206 2.184 1.932 - 1TET C9 10 1.086 2.169 1.859 - 1TET O2 11 1.017 2.052 1.875 - 1TET C10 12 0.923 2.017 1.774 - 1TET C11 13 1.050 2.276 1.776 - 1TET C12 14 1.123 2.394 1.776 - 1TET C13 15 1.397 2.317 2.027 - 1TET C14 16 1.420 2.434 2.096 - 1TET C15 17 1.525 2.445 2.186 - 1TET C16 18 1.599 2.330 2.217 - 1TET C17 19 1.592 2.215 2.146 - 1TET C18 20 1.484 2.209 2.050 - 1TET C19 21 1.688 2.100 2.168 - 1TET N1 22 1.786 2.108 2.057 - 1TET C20 23 1.610 1.973 2.170 - 1TET C21 24 1.253 2.662 1.844 - 1TET C22 25 1.330 2.784 1.834 - 1TET H1 26 1.634 2.653 1.755 - 1TET H2 27 1.514 2.450 1.796 - 1TET H3 28 1.246 2.104 1.993 - 1TET H4 29 0.893 1.912 1.787 - 1TET H5 30 0.972 2.029 1.677 - 1TET H6 31 0.826 2.066 1.782 - 1TET H7 32 0.963 2.273 1.710 - 1TET H8 33 1.073 2.468 1.716 - 1TET H9 34 1.352 2.519 2.085 - 1TET H10 35 1.536 2.534 2.249 - 1TET H11 36 1.669 2.326 2.300 - 1TET H12 37 1.477 2.116 1.995 - 1TET H13 38 1.740 2.114 2.263 - 1TET H14 39 1.756 2.148 1.969 - 1TET H15 40 1.518 1.968 2.229 - 1TET H16 41 1.679 1.895 2.204 - 1TET H17 42 1.568 1.953 2.071 - 1TET H18 43 1.149 2.665 1.875 - 1TET H19 44 1.272 2.872 1.860 - 2TET C23 45 1.908 2.038 2.052 - 2TET O3 46 1.955 1.987 2.155 - 2TET C24 47 1.978 2.025 1.927 - 2TET C25 48 1.952 2.106 1.812 - 2TET C26 49 2.025 2.084 1.692 - 2TET C27 50 2.120 1.979 1.675 - 2TET C28 51 2.179 1.960 1.543 - 2TET C29 52 2.315 1.921 1.515 - 2TET C30 53 2.355 1.891 1.383 - 2TET C31 54 2.274 1.912 1.269 - 2TET O4 55 2.323 1.895 1.148 - 2TET C32 56 2.234 1.818 1.068 - 2TET C33 57 2.154 1.974 1.296 - 2TET C34 58 2.107 1.996 1.423 - 2TET C35 59 2.416 1.915 1.630 - 2TET C36 60 2.481 1.800 1.661 - 2TET C37 61 2.571 1.791 1.766 - 2TET C38 62 2.578 1.900 1.860 - 2TET C39 63 2.505 2.013 1.837 - 2TET C40 64 2.431 2.022 1.719 - 2TET C41 65 2.508 2.120 1.946 - 2TET N2 66 2.379 2.131 2.017 - 2TET C42 67 2.554 2.253 1.881 - 2TET C43 68 2.145 1.904 1.795 - 2TET C44 69 2.076 1.924 1.912 - 2TET H20 70 1.881 2.187 1.811 - 2TET H21 71 1.999 2.146 1.607 - 2TET H22 72 2.454 1.848 1.375 - 2TET H23 73 2.174 1.748 1.128 - 2TET H24 74 2.287 1.758 0.994 - 2TET H25 75 2.163 1.881 1.015 - 2TET H26 76 2.089 2.014 1.219 - 2TET H27 77 2.006 2.034 1.435 - 2TET H28 78 2.475 1.713 1.597 - 2TET H29 79 2.619 1.694 1.780 - 2TET H30 80 2.641 1.891 1.948 - 2TET H31 81 2.372 2.113 1.703 - 2TET H32 82 2.582 2.087 2.019 - 2TET H33 83 2.299 2.130 1.954 - 2TET H34 84 2.507 2.266 1.783 - 2TET H35 85 2.662 2.249 1.871 - 2TET H36 86 2.537 2.336 1.952 - 2TET H37 87 2.223 1.829 1.786 - 2TET H38 88 2.102 1.856 1.991 - 3TET C45 89 2.371 2.190 2.144 - 3TET O5 90 2.479 2.210 2.208 - 3TET C46 91 2.246 2.233 2.211 - 3TET C47 92 2.123 2.258 2.148 - 3TET C48 93 2.011 2.312 2.213 - 3TET C49 94 2.023 2.353 2.348 - 3TET C50 95 1.915 2.430 2.411 - 3TET C51 96 1.867 2.411 2.546 - 3TET C52 97 1.773 2.500 2.594 - 3TET C53 98 1.723 2.607 2.521 - 3TET O6 99 1.623 2.691 2.564 - 3TET C54 100 1.583 2.701 2.703 - 3TET C55 101 1.769 2.623 2.393 - 3TET C56 102 1.870 2.544 2.342 - 3TET C57 103 1.899 2.296 2.634 - 3TET C58 104 1.917 2.306 2.772 - 3TET C59 105 1.940 2.196 2.852 - 3TET C60 106 1.944 2.072 2.790 - 3TET C61 107 1.933 2.048 2.653 - 3TET C62 108 1.904 2.166 2.572 - 3TET C63 109 1.944 1.912 2.591 - 3TET N3 110 2.072 1.895 2.526 - 3TET C64 111 1.819 1.880 2.504 - 3TET C65 112 2.143 2.332 2.416 - 3TET C66 113 2.254 2.281 2.343 - 3TET H39 114 2.117 2.232 2.043 - 3TET H40 115 1.920 2.331 2.157 - 3TET H41 116 1.727 2.480 2.691 - 3TET H42 117 1.669 2.710 2.771 - 3TET H43 118 1.512 2.620 2.721 - 3TET H44 119 1.532 2.796 2.720 - 3TET H45 120 1.737 2.707 2.332 - 3TET H46 121 1.905 2.566 2.241 - 3TET H47 122 1.917 2.402 2.823 - 3TET H48 123 1.950 2.218 2.957 - 3TET H49 124 1.958 1.983 2.851 - 3TET H50 125 1.878 2.156 2.467 - 3TET H51 126 1.936 1.837 2.670 - 3TET H52 127 2.122 1.980 2.501 - 3TET H53 128 1.826 1.949 2.419 - 3TET H54 129 1.722 1.893 2.552 - 3TET H55 130 1.817 1.777 2.467 - 3TET H56 131 2.157 2.359 2.520 - 3TET H57 132 2.345 2.279 2.403 - 4TET C67 133 2.138 1.777 2.509 - 4TET O7 134 2.089 1.688 2.581 - 4TET C68 135 2.256 1.754 2.416 - 4TET C69 136 2.316 1.861 2.348 - 4TET C70 137 2.426 1.835 2.266 - 4TET C71 138 2.485 1.710 2.255 - 4TET C72 139 2.605 1.684 2.177 - 4TET C73 140 2.728 1.748 2.199 - 4TET C74 141 2.838 1.719 2.116 - 4TET C75 142 2.829 1.623 2.014 - 4TET O8 143 2.949 1.599 1.947 - 4TET C76 144 2.941 1.548 1.812 - 4TET C77 145 2.707 1.552 1.995 - 4TET C78 146 2.600 1.581 2.081 - 4TET C79 147 2.750 1.852 2.305 - 4TET C80 148 2.733 1.822 2.439 - 4TET C81 149 2.752 1.916 2.536 - 4TET C82 150 2.777 2.055 2.504 - 4TET C83 151 2.797 2.089 2.370 - 4TET C84 152 2.777 1.990 2.272 - 4TET C85 153 2.814 2.236 2.343 - 4TET N4 154 2.692 2.303 2.370 - 4TET C86 155 2.846 2.264 2.199 - 4TET C87 156 2.427 1.608 2.322 - 4TET C88 157 2.318 1.629 2.402 - 4TET H58 158 2.279 1.963 2.351 - 4TET H59 159 2.476 1.916 2.213 - 4TET H60 160 2.930 1.775 2.125 - 4TET H61 161 3.025 1.576 1.748 - 4TET H62 162 2.847 1.575 1.762 - 4TET H63 163 2.948 1.438 1.817 - 4TET H64 164 2.700 1.474 1.921 - 4TET H65 165 2.506 1.532 2.060 - 4TET H66 166 2.698 1.722 2.462 - 4TET H67 167 2.732 1.889 2.639 - 4TET H68 168 2.794 2.126 2.583 - 4TET H69 169 2.776 2.010 2.166 - 4TET H70 170 2.902 2.271 2.397 - 4TET H71 171 2.607 2.263 2.330 - 4TET H72 172 2.762 2.239 2.134 - 4TET H73 173 2.927 2.195 2.170 - 4TET H74 174 2.864 2.371 2.185 - 4TET H75 175 2.465 1.506 2.315 - 4TET H76 176 2.288 1.544 2.462 - 5CAP C89 177 1.740 3.006 1.695 - 5CAP O9 178 1.675 2.894 1.734 - 5CAP H77 179 1.686 3.056 1.615 - 5CAP H78 180 1.831 2.970 1.646 - 5CAP H79 181 1.764 3.077 1.776 - 6CAP C90 182 2.897 2.570 2.695 - 6CAP C91 183 2.757 2.551 2.624 - 6CAP C92 184 2.734 2.664 2.522 - 6CAP C93 185 2.654 2.546 2.739 - 6CAP O10 186 2.766 2.426 2.549 - 6CAP C94 187 2.664 2.392 2.471 - 6CAP O11 188 2.550 2.433 2.473 - 6CAP H80 189 2.976 2.579 2.620 - 6CAP H81 190 2.924 2.483 2.756 - 6CAP H82 191 2.894 2.662 2.753 - 6CAP H83 192 2.772 2.637 2.424 - 6CAP H84 193 2.786 2.756 2.551 - 6CAP H85 194 2.628 2.691 2.519 - 6CAP H86 195 2.552 2.570 2.710 - 6CAP H87 196 2.648 2.445 2.779 - 6CAP H88 197 2.668 2.612 2.826 - 4.34063 4.34063 4.34063 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28000.0 - 197 - 1TET C1 1 1.972 2.516 1.933 - 1TET O1 2 2.063 2.458 1.877 - 1TET C2 3 1.831 2.485 1.888 - 1TET C3 4 1.812 2.378 1.795 - 1TET C4 5 1.684 2.337 1.756 - 1TET C5 6 1.578 2.399 1.817 - 1TET C6 7 1.440 2.361 1.781 - 1TET C7 8 1.343 2.331 1.882 - 1TET C8 9 1.210 2.304 1.842 - 1TET C9 10 1.172 2.294 1.706 - 1TET O2 11 1.043 2.258 1.684 - 1TET C10 12 0.991 2.261 1.549 - 1TET C11 13 1.271 2.324 1.610 - 1TET C12 14 1.402 2.360 1.645 - 1TET C13 15 1.386 2.320 2.025 - 1TET C14 16 1.323 2.406 2.117 - 1TET C15 17 1.358 2.401 2.251 - 1TET C16 18 1.459 2.313 2.291 - 1TET C17 19 1.520 2.222 2.198 - 1TET C18 20 1.478 2.225 2.068 - 1TET C19 21 1.621 2.120 2.241 - 1TET N1 22 1.711 2.085 2.135 - 1TET C20 23 1.551 1.997 2.274 - 1TET C21 24 1.597 2.505 1.909 - 1TET C22 25 1.728 2.552 1.942 - 1TET H1 26 1.899 2.331 1.748 - 1TET H2 27 1.667 2.257 1.684 - 1TET H3 28 1.136 2.273 1.916 - 1TET H4 29 0.883 2.246 1.553 - 1TET H5 30 1.040 2.189 1.483 - 1TET H6 31 1.000 2.361 1.504 - 1TET H7 32 1.247 2.319 1.504 - 1TET H8 33 1.471 2.385 1.565 - 1TET H9 34 1.241 2.469 2.082 - 1TET H10 35 1.307 2.457 2.329 - 1TET H11 36 1.478 2.305 2.398 - 1TET H12 37 1.519 2.150 2.000 - 1TET H13 38 1.671 2.155 2.332 - 1TET H14 39 1.694 2.112 2.037 - 1TET H15 40 1.480 2.028 2.352 - 1TET H16 41 1.602 1.904 2.301 - 1TET H17 42 1.488 1.972 2.188 - 1TET H18 43 1.515 2.551 1.961 - 1TET H19 44 1.733 2.639 2.007 - 2TET C23 45 1.841 2.029 2.140 - 2TET O3 46 1.899 2.005 2.251 - 2TET C24 47 1.926 2.017 2.017 - 2TET C25 48 1.875 2.058 1.894 - 2TET C26 49 1.946 2.056 1.776 - 2TET C27 50 2.077 2.011 1.768 - 2TET C28 51 2.147 2.000 1.639 - 2TET C29 52 2.285 2.021 1.614 - 2TET C30 53 2.338 2.012 1.487 - 2TET C31 54 2.257 1.974 1.382 - 2TET O4 55 2.315 1.988 1.259 - 2TET C32 56 2.284 1.897 1.152 - 2TET C33 57 2.121 1.946 1.399 - 2TET C34 58 2.070 1.962 1.525 - 2TET C35 59 2.373 2.046 1.724 - 2TET C36 60 2.487 1.969 1.735 - 2TET C37 61 2.588 2.000 1.828 - 2TET C38 62 2.568 2.102 1.919 - 2TET C39 63 2.445 2.174 1.915 - 2TET C40 64 2.351 2.147 1.815 - 2TET C41 65 2.426 2.289 2.011 - 2TET N2 66 2.300 2.292 2.078 - 2TET C42 67 2.437 2.426 1.937 - 2TET C43 68 2.123 1.948 1.887 - 2TET C44 69 2.054 1.962 2.010 - 2TET H20 70 1.770 2.083 1.890 - 2TET H21 71 1.886 2.098 1.696 - 2TET H22 72 2.445 2.014 1.470 - 2TET H23 73 2.349 1.910 1.066 - 2TET H24 74 2.183 1.897 1.109 - 2TET H25 75 2.306 1.796 1.190 - 2TET H26 76 2.053 1.917 1.319 - 2TET H27 77 1.962 1.945 1.533 - 2TET H28 78 2.499 1.884 1.668 - 2TET H29 79 2.673 1.934 1.832 - 2TET H30 80 2.646 2.126 1.991 - 2TET H31 81 2.267 2.215 1.814 - 2TET H32 82 2.507 2.287 2.083 - 2TET H33 83 2.215 2.327 2.034 - 2TET H34 84 2.536 2.432 1.891 - 2TET H35 85 2.440 2.509 2.008 - 2TET H36 86 2.355 2.433 1.865 - 2TET H37 87 2.222 1.906 1.901 - 2TET H38 88 2.096 1.919 2.101 - 3TET C45 89 2.279 2.271 2.219 - 3TET O5 90 2.374 2.237 2.289 - 3TET C46 91 2.141 2.305 2.274 - 3TET C47 92 2.033 2.308 2.190 - 3TET C48 93 1.907 2.347 2.247 - 3TET C49 94 1.892 2.373 2.387 - 3TET C50 95 1.769 2.426 2.445 - 3TET C51 96 1.715 2.384 2.569 - 3TET C52 97 1.602 2.450 2.623 - 3TET C53 98 1.543 2.552 2.544 - 3TET O6 99 1.448 2.637 2.590 - 3TET C54 100 1.368 2.586 2.696 - 3TET C55 101 1.593 2.589 2.423 - 3TET C56 102 1.704 2.528 2.371 - 3TET C57 103 1.777 2.282 2.654 - 3TET C58 104 1.801 2.309 2.788 - 3TET C59 105 1.845 2.214 2.882 - 3TET C60 106 1.883 2.086 2.836 - 3TET C61 107 1.864 2.064 2.696 - 3TET C62 108 1.816 2.159 2.611 - 3TET C63 109 1.909 1.931 2.642 - 3TET N3 110 2.022 1.942 2.545 - 3TET C64 111 1.795 1.870 2.566 - 3TET C65 112 2.009 2.363 2.463 - 3TET C66 113 2.133 2.318 2.413 - 3TET H39 114 2.028 2.291 2.083 - 3TET H40 115 1.822 2.358 2.180 - 3TET H41 116 1.568 2.430 2.724 - 3TET H42 117 1.327 2.489 2.666 - 3TET H43 118 1.284 2.654 2.717 - 3TET H44 119 1.431 2.576 2.785 - 3TET H45 120 1.549 2.666 2.361 - 3TET H46 121 1.734 2.565 2.274 - 3TET H47 122 1.781 2.406 2.835 - 3TET H48 123 1.852 2.235 2.989 - 3TET H49 124 1.915 2.006 2.902 - 3TET H50 125 1.816 2.141 2.504 - 3TET H51 126 1.947 1.862 2.719 - 3TET H52 127 2.007 1.969 2.447 - 3TET H53 128 1.762 1.938 2.487 - 3TET H54 129 1.710 1.847 2.632 - 3TET H55 130 1.826 1.777 2.519 - 3TET H56 131 2.004 2.375 2.570 - 3TET H57 132 2.220 2.307 2.477 - 4TET C67 133 2.149 1.911 2.576 - 4TET O7 134 2.174 1.880 2.692 - 4TET C68 135 2.254 1.887 2.475 - 4TET C69 136 2.245 1.939 2.344 - 4TET C70 137 2.333 1.914 2.240 - 4TET C71 138 2.441 1.823 2.263 - 4TET C72 139 2.521 1.775 2.156 - 4TET C73 140 2.660 1.783 2.152 - 4TET C74 141 2.727 1.733 2.041 - 4TET C75 142 2.662 1.678 1.931 - 4TET O8 143 2.752 1.634 1.832 - 4TET C76 144 2.699 1.595 1.704 - 4TET C77 145 2.522 1.670 1.927 - 4TET C78 146 2.450 1.725 2.035 - 4TET C79 147 2.745 1.850 2.257 - 4TET C80 148 2.853 1.781 2.305 - 4TET C81 149 2.934 1.851 2.400 - 4TET C82 150 2.895 1.972 2.448 - 4TET C83 151 2.783 2.039 2.399 - 4TET C84 152 2.706 1.977 2.302 - 4TET C85 153 2.734 2.181 2.440 - 4TET N4 154 2.845 2.269 2.472 - 4TET C86 155 2.646 2.173 2.562 - 4TET C87 156 2.453 1.772 2.394 - 4TET C88 157 2.362 1.796 2.493 - 4TET H58 158 2.168 2.011 2.320 - 4TET H59 159 2.321 1.951 2.139 - 4TET H60 160 2.835 1.729 2.045 - 4TET H61 161 2.649 1.676 1.651 - 4TET H62 162 2.624 1.515 1.716 - 4TET H63 163 2.780 1.560 1.639 - 4TET H64 164 2.477 1.632 1.836 - 4TET H65 165 2.342 1.734 2.042 - 4TET H66 166 2.877 1.679 2.275 - 4TET H67 167 3.021 1.800 2.442 - 4TET H68 168 2.952 2.024 2.525 - 4TET H69 169 2.620 2.027 2.259 - 4TET H70 170 2.680 2.223 2.354 - 4TET H71 171 2.900 2.229 2.548 - 4TET H72 172 2.566 2.104 2.534 - 4TET H73 173 2.593 2.263 2.591 - 4TET H74 174 2.697 2.140 2.653 - 4TET H75 175 2.535 1.703 2.413 - 4TET H76 176 2.369 1.741 2.587 - 5CAP C89 177 2.122 2.627 2.081 - 5CAP O9 178 1.986 2.604 2.031 - 5CAP H77 179 2.123 2.723 2.137 - 5CAP H78 180 2.193 2.633 1.999 - 5CAP H79 181 2.149 2.545 2.149 - 6CAP C90 182 2.823 2.465 2.041 - 6CAP C91 183 2.916 2.459 2.163 - 6CAP C92 184 2.931 2.593 2.220 - 6CAP C93 185 3.048 2.390 2.105 - 6CAP O10 186 2.853 2.371 2.258 - 6CAP C94 187 2.907 2.348 2.381 - 6CAP O11 188 3.020 2.382 2.413 - 6CAP H80 189 2.736 2.528 2.063 - 6CAP H81 190 2.781 2.367 2.021 - 6CAP H82 191 2.870 2.496 1.948 - 6CAP H83 192 2.842 2.636 2.269 - 6CAP H84 193 2.962 2.661 2.141 - 6CAP H85 194 3.010 2.609 2.295 - 6CAP H86 195 3.017 2.293 2.065 - 6CAP H87 196 3.098 2.444 2.024 - 6CAP H88 197 3.121 2.380 2.186 - 4.33743 4.33743 4.33743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36000.0 - 197 - 1TET C1 1 1.604 2.866 1.986 - 1TET O1 2 1.535 2.968 1.986 - 1TET C2 3 1.541 2.736 1.956 - 1TET C3 4 1.607 2.610 1.963 - 1TET C4 5 1.540 2.500 1.918 - 1TET C5 6 1.406 2.499 1.881 - 1TET C6 7 1.343 2.372 1.858 - 1TET C7 8 1.355 2.261 1.947 - 1TET C8 9 1.302 2.141 1.913 - 1TET C9 10 1.231 2.124 1.801 - 1TET O2 11 1.174 2.002 1.774 - 1TET C10 12 1.080 1.983 1.674 - 1TET C11 13 1.219 2.232 1.712 - 1TET C12 14 1.274 2.357 1.737 - 1TET C13 15 1.418 2.267 2.082 - 1TET C14 16 1.387 2.367 2.178 - 1TET C15 17 1.465 2.373 2.299 - 1TET C16 18 1.567 2.288 2.325 - 1TET C17 19 1.594 2.185 2.237 - 1TET C18 20 1.520 2.176 2.121 - 1TET C19 21 1.696 2.075 2.259 - 1TET N1 22 1.792 2.080 2.141 - 1TET C20 23 1.628 1.940 2.268 - 1TET C21 24 1.336 2.619 1.876 - 1TET C22 25 1.404 2.737 1.913 - 1TET H1 26 1.711 2.600 1.997 - 1TET H2 27 1.584 2.400 1.920 - 1TET H3 28 1.311 2.057 1.982 - 1TET H4 29 1.044 1.880 1.678 - 1TET H5 30 1.127 1.996 1.576 - 1TET H6 31 0.992 2.045 1.697 - 1TET H7 32 1.158 2.221 1.623 - 1TET H8 33 1.271 2.444 1.674 - 1TET H9 34 1.301 2.429 2.160 - 1TET H10 35 1.432 2.447 2.371 - 1TET H11 36 1.630 2.287 2.414 - 1TET H12 37 1.546 2.100 2.048 - 1TET H13 38 1.749 2.098 2.352 - 1TET H14 39 1.759 2.121 2.053 - 1TET H15 40 1.542 1.933 2.336 - 1TET H16 41 1.701 1.871 2.310 - 1TET H17 42 1.594 1.896 2.175 - 1TET H18 43 1.231 2.626 1.850 - 1TET H19 44 1.350 2.831 1.919 - 2TET C23 45 1.916 2.025 2.130 - 2TET O3 46 1.970 1.972 2.224 - 2TET C24 47 1.976 2.011 1.993 - 2TET C25 48 1.924 2.090 1.880 - 2TET C26 49 1.983 2.075 1.755 - 2TET C27 50 2.090 1.987 1.737 - 2TET C28 51 2.140 1.962 1.593 - 2TET C29 52 2.278 1.960 1.552 - 2TET C30 53 2.305 1.938 1.418 - 2TET C31 54 2.211 1.896 1.324 - 2TET O4 55 2.261 1.865 1.201 - 2TET C32 56 2.173 1.791 1.114 - 2TET C33 57 2.081 1.893 1.367 - 2TET C34 58 2.043 1.924 1.501 - 2TET C35 59 2.396 1.970 1.635 - 2TET C36 60 2.513 1.896 1.615 - 2TET C37 61 2.630 1.916 1.683 - 2TET C38 62 2.626 2.010 1.788 - 2TET C39 63 2.515 2.092 1.810 - 2TET C40 64 2.400 2.074 1.731 - 2TET C41 65 2.526 2.205 1.909 - 2TET N2 66 2.401 2.222 1.985 - 2TET C42 67 2.554 2.338 1.832 - 2TET C43 68 2.142 1.917 1.847 - 2TET C44 69 2.084 1.929 1.972 - 2TET H20 70 1.837 2.154 1.882 - 2TET H21 71 1.954 2.133 1.669 - 2TET H22 72 2.401 1.952 1.370 - 2TET H23 73 2.149 1.698 1.165 - 2TET H24 74 2.225 1.758 1.025 - 2TET H25 75 2.082 1.847 1.092 - 2TET H26 76 1.999 1.872 1.300 - 2TET H27 77 1.941 1.924 1.539 - 2TET H28 78 2.520 1.821 1.537 - 2TET H29 79 2.716 1.855 1.659 - 2TET H30 80 2.721 2.024 1.839 - 2TET H31 81 2.307 2.128 1.748 - 2TET H32 82 2.606 2.182 1.979 - 2TET H33 83 2.310 2.201 1.942 - 2TET H34 84 2.639 2.326 1.764 - 2TET H35 85 2.588 2.413 1.903 - 2TET H36 86 2.467 2.373 1.777 - 2TET H37 87 2.227 1.851 1.826 - 2TET H38 88 2.125 1.870 2.054 - 3TET C45 89 2.394 2.266 2.113 - 3TET O5 90 2.496 2.279 2.179 - 3TET C46 91 2.264 2.303 2.166 - 3TET C47 92 2.146 2.302 2.095 - 3TET C48 93 2.023 2.344 2.151 - 3TET C49 94 2.021 2.390 2.284 - 3TET C50 95 1.901 2.458 2.332 - 3TET C51 96 1.857 2.446 2.467 - 3TET C52 97 1.737 2.506 2.508 - 3TET C53 98 1.666 2.594 2.425 - 3TET O6 99 1.555 2.664 2.475 - 3TET C54 100 1.502 2.769 2.392 - 3TET C55 101 1.721 2.608 2.295 - 3TET C56 102 1.830 2.537 2.245 - 3TET C57 103 1.914 2.361 2.568 - 3TET C58 104 1.938 2.415 2.697 - 3TET C59 105 2.000 2.334 2.791 - 3TET C60 106 2.026 2.203 2.766 - 3TET C61 107 2.000 2.140 2.639 - 3TET C62 108 1.949 2.225 2.541 - 3TET C63 109 2.038 1.993 2.626 - 3TET N3 110 2.143 1.984 2.535 - 3TET C64 111 1.925 1.922 2.566 - 3TET C65 112 2.141 2.384 2.357 - 3TET C66 113 2.258 2.338 2.298 - 3TET H39 114 2.143 2.266 1.991 - 3TET H40 115 1.931 2.346 2.093 - 3TET H41 116 1.700 2.487 2.609 - 3TET H42 117 1.444 2.722 2.310 - 3TET H43 118 1.586 2.828 2.357 - 3TET H44 119 1.439 2.838 2.450 - 3TET H45 120 1.676 2.680 2.227 - 3TET H46 121 1.865 2.557 2.144 - 3TET H47 122 1.899 2.514 2.716 - 3TET H48 123 2.030 2.374 2.888 - 3TET H49 124 2.067 2.151 2.852 - 3TET H50 125 1.936 2.175 2.445 - 3TET H51 126 2.055 1.942 2.721 - 3TET H52 127 2.130 2.019 2.440 - 3TET H53 128 1.835 1.939 2.626 - 3TET H54 129 1.944 1.815 2.569 - 3TET H55 130 1.911 1.948 2.461 - 3TET H56 131 2.147 2.414 2.461 - 3TET H57 132 2.350 2.331 2.356 - 4TET C67 133 2.269 1.927 2.558 - 4TET O7 134 2.289 1.879 2.667 - 4TET C68 135 2.360 1.903 2.442 - 4TET C69 136 2.317 1.941 2.316 - 4TET C70 137 2.394 1.916 2.201 - 4TET C71 138 2.517 1.851 2.215 - 4TET C72 139 2.590 1.810 2.095 - 4TET C73 140 2.732 1.814 2.075 - 4TET C74 141 2.784 1.742 1.963 - 4TET C75 142 2.705 1.670 1.878 - 4TET O8 143 2.775 1.592 1.790 - 4TET C76 144 2.716 1.485 1.727 - 4TET C77 145 2.573 1.662 1.894 - 4TET C78 146 2.515 1.734 2.004 - 4TET C79 147 2.824 1.878 2.176 - 4TET C80 148 2.951 1.828 2.199 - 4TET C81 149 3.039 1.897 2.282 - 4TET C82 150 2.997 2.022 2.338 - 4TET C83 151 2.868 2.079 2.315 - 4TET C84 152 2.785 2.009 2.227 - 4TET C85 153 2.835 2.222 2.358 - 4TET N4 154 2.698 2.233 2.407 - 4TET C86 155 2.846 2.323 2.239 - 4TET C87 156 2.555 1.802 2.341 - 4TET C88 157 2.484 1.835 2.455 - 4TET H58 158 2.229 2.000 2.294 - 4TET H59 159 2.367 1.953 2.103 - 4TET H60 160 2.892 1.745 1.947 - 4TET H61 161 2.670 1.521 1.635 - 4TET H62 162 2.642 1.433 1.790 - 4TET H63 163 2.794 1.417 1.691 - 4TET H64 164 2.514 1.594 1.833 - 4TET H65 165 2.409 1.722 2.021 - 4TET H66 166 2.981 1.738 2.146 - 4TET H67 167 3.135 1.856 2.310 - 4TET H68 168 3.067 2.080 2.398 - 4TET H69 169 2.691 2.057 2.199 - 4TET H70 170 2.908 2.263 2.428 - 4TET H71 171 2.623 2.234 2.338 - 4TET H72 172 2.949 2.350 2.215 - 4TET H73 173 2.793 2.418 2.257 - 4TET H74 174 2.807 2.277 2.147 - 4TET H75 175 2.639 1.736 2.359 - 4TET H76 176 2.516 1.799 2.553 - 5CAP C89 177 1.807 2.985 2.048 - 5CAP O9 178 1.732 2.863 2.017 - 5CAP H77 179 1.791 3.023 2.150 - 5CAP H78 180 1.772 3.058 1.973 - 5CAP H79 181 1.914 2.965 2.052 - 6CAP C90 182 2.545 2.420 2.765 - 6CAP C91 183 2.481 2.310 2.680 - 6CAP C92 184 2.341 2.361 2.652 - 6CAP C93 185 2.484 2.174 2.745 - 6CAP O10 186 2.531 2.297 2.548 - 6CAP C94 187 2.662 2.273 2.533 - 6CAP O11 188 2.746 2.272 2.620 - 6CAP H80 189 2.484 2.443 2.854 - 6CAP H81 190 2.563 2.512 2.709 - 6CAP H82 191 2.644 2.389 2.801 - 6CAP H83 192 2.334 2.439 2.574 - 6CAP H84 193 2.290 2.386 2.745 - 6CAP H85 194 2.277 2.282 2.611 - 6CAP H86 195 2.422 2.167 2.834 - 6CAP H87 196 2.437 2.106 2.672 - 6CAP H88 197 2.580 2.134 2.778 - 4.33767 4.33767 4.33767 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42000.0 - 197 - 1TET C1 1 1.949 2.482 1.773 - 1TET O1 2 2.017 2.403 1.709 - 1TET C2 3 1.814 2.457 1.810 - 1TET C3 4 1.740 2.362 1.733 - 1TET C4 5 1.602 2.344 1.759 - 1TET C5 6 1.540 2.406 1.867 - 1TET C6 7 1.397 2.378 1.895 - 1TET C7 8 1.348 2.319 2.013 - 1TET C8 9 1.208 2.288 2.021 - 1TET C9 10 1.121 2.317 1.912 - 1TET O2 11 0.987 2.296 1.916 - 1TET C10 12 0.948 2.173 1.846 - 1TET C11 13 1.176 2.379 1.799 - 1TET C12 14 1.310 2.410 1.798 - 1TET C13 15 1.438 2.293 2.123 - 1TET C14 16 1.426 2.366 2.245 - 1TET C15 17 1.495 2.338 2.361 - 1TET C16 18 1.594 2.237 2.360 - 1TET C17 19 1.611 2.162 2.242 - 1TET C18 20 1.537 2.191 2.125 - 1TET C19 21 1.705 2.042 2.244 - 1TET N1 22 1.786 2.043 2.124 - 1TET C20 23 1.632 1.912 2.236 - 1TET C21 24 1.612 2.498 1.950 - 1TET C22 25 1.749 2.522 1.912 - 1TET H1 26 1.779 2.310 1.647 - 1TET H2 27 1.540 2.279 1.696 - 1TET H3 28 1.160 2.249 2.109 - 1TET H4 29 0.852 2.186 1.794 - 1TET H5 30 0.948 2.089 1.916 - 1TET H6 31 1.015 2.135 1.769 - 1TET H7 32 1.107 2.403 1.719 - 1TET H8 33 1.356 2.449 1.708 - 1TET H9 34 1.349 2.443 2.248 - 1TET H10 35 1.466 2.399 2.445 - 1TET H11 36 1.650 2.216 2.450 - 1TET H12 37 1.545 2.131 2.035 - 1TET H13 38 1.771 2.045 2.331 - 1TET H14 39 1.740 2.029 2.033 - 1TET H15 40 1.708 1.834 2.228 - 1TET H16 41 1.563 1.903 2.152 - 1TET H17 42 1.578 1.905 2.331 - 1TET H18 43 1.566 2.549 2.032 - 1TET H19 44 1.806 2.593 1.971 - 2TET C23 45 1.923 2.026 2.122 - 2TET O3 46 1.993 2.023 2.220 - 2TET C24 47 1.988 2.018 1.986 - 2TET C25 48 1.935 2.092 1.873 - 2TET C26 49 1.999 2.082 1.752 - 2TET C27 50 2.106 1.992 1.729 - 2TET C28 51 2.151 1.971 1.586 - 2TET C29 52 2.284 1.971 1.544 - 2TET C30 53 2.316 1.927 1.413 - 2TET C31 54 2.219 1.870 1.328 - 2TET O4 55 2.262 1.829 1.204 - 2TET C32 56 2.176 1.865 1.092 - 2TET C33 57 2.088 1.875 1.369 - 2TET C34 58 2.052 1.921 1.498 - 2TET C35 59 2.387 2.024 1.631 - 2TET C36 60 2.500 1.943 1.650 - 2TET C37 61 2.585 1.978 1.757 - 2TET C38 62 2.562 2.090 1.833 - 2TET C39 63 2.455 2.175 1.805 - 2TET C40 64 2.366 2.141 1.707 - 2TET C41 65 2.443 2.316 1.869 - 2TET N2 66 2.330 2.316 1.957 - 2TET C42 67 2.422 2.436 1.772 - 2TET C43 68 2.168 1.932 1.844 - 2TET C44 69 2.108 1.945 1.969 - 2TET H20 70 1.850 2.156 1.891 - 2TET H21 71 1.963 2.138 1.666 - 2TET H22 72 2.419 1.918 1.378 - 2TET H23 73 2.149 1.970 1.103 - 2TET H24 74 2.082 1.808 1.087 - 2TET H25 75 2.232 1.858 0.999 - 2TET H26 76 2.015 1.826 1.305 - 2TET H27 77 1.949 1.925 1.532 - 2TET H28 78 2.523 1.858 1.589 - 2TET H29 79 2.671 1.914 1.773 - 2TET H30 80 2.637 2.128 1.901 - 2TET H31 81 2.288 2.213 1.684 - 2TET H32 82 2.528 2.337 1.934 - 2TET H33 83 2.240 2.343 1.920 - 2TET H34 84 2.334 2.429 1.708 - 2TET H35 85 2.505 2.437 1.700 - 2TET H36 86 2.429 2.531 1.825 - 2TET H37 87 2.254 1.869 1.821 - 2TET H38 88 2.143 1.884 2.050 - 3TET C45 89 2.331 2.302 2.095 - 3TET O5 90 2.436 2.261 2.153 - 3TET C46 91 2.209 2.345 2.168 - 3TET C47 92 2.082 2.353 2.112 - 3TET C48 93 1.967 2.385 2.184 - 3TET C49 94 1.972 2.419 2.320 - 3TET C50 95 1.855 2.477 2.389 - 3TET C51 96 1.831 2.449 2.523 - 3TET C52 97 1.720 2.509 2.578 - 3TET C53 98 1.637 2.599 2.512 - 3TET O6 99 1.529 2.641 2.577 - 3TET C54 100 1.480 2.770 2.548 - 3TET C55 101 1.667 2.634 2.380 - 3TET C56 102 1.773 2.566 2.315 - 3TET C57 103 1.902 2.343 2.611 - 3TET C58 104 1.931 2.377 2.743 - 3TET C59 105 1.975 2.278 2.837 - 3TET C60 106 2.003 2.150 2.794 - 3TET C61 107 1.977 2.114 2.660 - 3TET C62 108 1.928 2.216 2.570 - 3TET C63 109 2.003 1.975 2.611 - 3TET N3 110 2.108 1.983 2.514 - 3TET C64 111 1.879 1.908 2.565 - 3TET C65 112 2.103 2.404 2.381 - 3TET C66 113 2.214 2.363 2.306 - 3TET H39 114 2.067 2.327 2.007 - 3TET H40 115 1.874 2.398 2.128 - 3TET H41 116 1.687 2.487 2.679 - 3TET H42 117 1.430 2.821 2.630 - 3TET H43 118 1.413 2.768 2.462 - 3TET H44 119 1.564 2.838 2.529 - 3TET H45 120 1.613 2.705 2.317 - 3TET H46 121 1.793 2.602 2.214 - 3TET H47 122 1.909 2.474 2.786 - 3TET H48 123 2.004 2.314 2.935 - 3TET H49 124 2.057 2.075 2.853 - 3TET H50 125 1.907 2.199 2.464 - 3TET H51 126 2.047 1.919 2.695 - 3TET H52 127 2.075 1.995 2.418 - 3TET H53 128 1.870 1.915 2.456 - 3TET H54 129 1.788 1.942 2.614 - 3TET H55 130 1.879 1.804 2.600 - 3TET H56 131 2.111 2.448 2.479 - 3TET H57 132 2.311 2.352 2.352 - 4TET C67 133 2.240 1.946 2.533 - 4TET O7 134 2.277 1.932 2.651 - 4TET C68 135 2.339 1.928 2.417 - 4TET C69 136 2.312 1.970 2.285 - 4TET C70 137 2.379 1.918 2.172 - 4TET C71 138 2.496 1.843 2.192 - 4TET C72 139 2.573 1.786 2.087 - 4TET C73 140 2.709 1.797 2.074 - 4TET C74 141 2.780 1.727 1.973 - 4TET C75 142 2.709 1.661 1.874 - 4TET O8 143 2.767 1.597 1.770 - 4TET C76 144 2.773 1.459 1.786 - 4TET C77 145 2.566 1.660 1.880 - 4TET C78 146 2.497 1.720 1.986 - 4TET C79 147 2.790 1.886 2.162 - 4TET C80 148 2.917 1.846 2.207 - 4TET C81 149 2.989 1.926 2.293 - 4TET C82 150 2.948 2.054 2.322 - 4TET C83 151 2.823 2.106 2.275 - 4TET C84 152 2.747 2.013 2.199 - 4TET C85 153 2.789 2.250 2.315 - 4TET N4 154 2.658 2.243 2.381 - 4TET C86 155 2.778 2.344 2.192 - 4TET C87 156 2.529 1.805 2.329 - 4TET C88 157 2.454 1.852 2.439 - 4TET H58 158 2.224 2.030 2.264 - 4TET H59 159 2.349 1.944 2.071 - 4TET H60 160 2.887 1.724 1.963 - 4TET H61 161 2.807 1.419 1.690 - 4TET H62 162 2.678 1.409 1.808 - 4TET H63 163 2.845 1.426 1.862 - 4TET H64 164 2.514 1.612 1.797 - 4TET H65 165 2.389 1.705 1.988 - 4TET H66 166 2.962 1.751 2.181 - 4TET H67 167 3.076 1.883 2.340 - 4TET H68 168 3.010 2.113 2.389 - 4TET H69 169 2.654 2.049 2.157 - 4TET H70 170 2.862 2.295 2.383 - 4TET H71 171 2.593 2.168 2.356 - 4TET H72 172 2.787 2.447 2.226 - 4TET H73 173 2.683 2.332 2.139 - 4TET H74 174 2.861 2.324 2.123 - 4TET H75 175 2.616 1.748 2.360 - 4TET H76 176 2.475 1.813 2.537 - 5CAP C89 177 2.117 2.645 1.759 - 5CAP O9 178 2.001 2.594 1.826 - 5CAP H77 179 2.199 2.655 1.832 - 5CAP H78 180 2.089 2.742 1.717 - 5CAP H79 181 2.162 2.589 1.677 - 6CAP C90 182 2.343 2.258 2.715 - 6CAP C91 183 2.467 2.339 2.672 - 6CAP C92 184 2.562 2.349 2.797 - 6CAP C93 185 2.420 2.471 2.629 - 6CAP O10 186 2.519 2.256 2.564 - 6CAP C94 187 2.632 2.300 2.499 - 6CAP O11 188 2.710 2.389 2.541 - 6CAP H80 189 2.296 2.300 2.804 - 6CAP H81 190 2.363 2.154 2.744 - 6CAP H82 191 2.271 2.262 2.633 - 6CAP H83 192 2.651 2.410 2.782 - 6CAP H84 193 2.593 2.248 2.822 - 6CAP H85 194 2.513 2.392 2.884 - 6CAP H86 195 2.368 2.518 2.714 - 6CAP H87 196 2.499 2.540 2.602 - 6CAP H88 197 2.350 2.458 2.546 - 4.33584 4.33584 4.33584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46000.0 - 197 - 1TET C1 1 1.701 2.379 1.686 - 1TET O1 2 1.744 2.380 1.569 - 1TET C2 3 1.638 2.247 1.733 - 1TET C3 4 1.686 2.124 1.687 - 1TET C4 5 1.620 2.001 1.726 - 1TET C5 6 1.518 2.001 1.824 - 1TET C6 7 1.448 1.874 1.859 - 1TET C7 8 1.414 1.842 1.994 - 1TET C8 9 1.342 1.724 2.015 - 1TET C9 10 1.308 1.635 1.911 - 1TET O2 11 1.236 1.522 1.951 - 1TET C10 12 1.251 1.415 1.859 - 1TET C11 13 1.336 1.673 1.780 - 1TET C12 14 1.403 1.793 1.756 - 1TET C13 15 1.464 1.918 2.110 - 1TET C14 16 1.378 1.984 2.189 - 1TET C15 17 1.430 2.060 2.290 - 1TET C16 18 1.571 2.078 2.312 - 1TET C17 19 1.659 2.000 2.233 - 1TET C18 20 1.605 1.920 2.130 - 1TET C19 21 1.809 2.005 2.274 - 1TET N1 22 1.889 2.035 2.156 - 1TET C20 23 1.854 1.870 2.325 - 1TET C21 24 1.478 2.123 1.867 - 1TET C22 25 1.538 2.243 1.830 - 1TET H1 26 1.775 2.120 1.625 - 1TET H2 27 1.657 1.906 1.691 - 1TET H3 28 1.317 1.701 2.117 - 1TET H4 29 1.183 1.423 1.773 - 1TET H5 30 1.217 1.320 1.900 - 1TET H6 31 1.355 1.409 1.827 - 1TET H7 32 1.295 1.611 1.700 - 1TET H8 33 1.425 1.823 1.655 - 1TET H9 34 1.271 1.975 2.173 - 1TET H10 35 1.366 2.124 2.351 - 1TET H11 36 1.607 2.134 2.399 - 1TET H12 37 1.668 1.866 2.061 - 1TET H13 38 1.830 2.081 2.350 - 1TET H14 39 1.889 1.967 2.080 - 1TET H15 40 1.960 1.876 2.352 - 1TET H16 41 1.847 1.783 2.259 - 1TET H17 42 1.795 1.844 2.413 - 1TET H18 43 1.397 2.131 1.940 - 1TET H19 44 1.507 2.332 1.885 - 2TET C23 45 1.930 2.166 2.121 - 2TET O3 46 1.930 2.258 2.204 - 2TET C24 47 1.987 2.202 1.984 - 2TET C25 48 1.993 2.333 1.937 - 2TET C26 49 2.049 2.357 1.812 - 2TET C27 50 2.087 2.256 1.721 - 2TET C28 51 2.155 2.284 1.590 - 2TET C29 52 2.280 2.230 1.550 - 2TET C30 53 2.334 2.256 1.422 - 2TET C31 54 2.271 2.349 1.337 - 2TET O4 55 2.339 2.380 1.218 - 2TET C32 56 2.264 2.465 1.125 - 2TET C33 57 2.158 2.415 1.386 - 2TET C34 58 2.095 2.380 1.510 - 2TET C35 59 2.359 2.137 1.637 - 2TET C36 60 2.395 2.011 1.596 - 2TET C37 61 2.483 1.940 1.674 - 2TET C38 62 2.526 1.983 1.802 - 2TET C39 63 2.484 2.112 1.843 - 2TET C40 64 2.407 2.189 1.755 - 2TET C41 65 2.529 2.163 1.975 - 2TET N2 66 2.429 2.251 2.036 - 2TET C42 67 2.665 2.241 1.956 - 2TET C43 68 2.068 2.123 1.768 - 2TET C44 69 2.018 2.101 1.893 - 2TET H20 70 1.969 2.412 2.006 - 2TET H21 71 2.061 2.459 1.777 - 2TET H22 72 2.419 2.204 1.378 - 2TET H23 73 2.258 2.567 1.162 - 2TET H24 74 2.163 2.423 1.119 - 2TET H25 75 2.308 2.461 1.024 - 2TET H26 76 2.101 2.484 1.324 - 2TET H27 77 2.000 2.423 1.540 - 2TET H28 78 2.365 1.987 1.495 - 2TET H29 79 2.520 1.844 1.641 - 2TET H30 80 2.594 1.919 1.858 - 2TET H31 81 2.382 2.291 1.784 - 2TET H32 82 2.550 2.077 2.040 - 2TET H33 83 2.388 2.317 1.970 - 2TET H34 84 2.636 2.332 1.905 - 2TET H35 85 2.738 2.179 1.902 - 2TET H36 86 2.714 2.272 2.049 - 2TET H37 87 2.106 2.050 1.698 - 2TET H38 88 2.001 1.997 1.920 - 3TET C45 89 2.444 2.312 2.162 - 3TET O5 90 2.540 2.275 2.230 - 3TET C46 91 2.354 2.423 2.204 - 3TET C47 92 2.247 2.458 2.123 - 3TET C48 93 2.158 2.559 2.164 - 3TET C49 94 2.173 2.628 2.286 - 3TET C50 95 2.089 2.740 2.320 - 3TET C51 96 2.025 2.758 2.443 - 3TET C52 97 1.958 2.874 2.466 - 3TET C53 98 1.948 2.983 2.378 - 3TET O6 99 1.879 3.099 2.397 - 3TET C54 100 1.776 3.096 2.496 - 3TET C55 101 2.017 2.968 2.257 - 3TET C56 102 2.082 2.845 2.231 - 3TET C57 103 2.018 2.649 2.549 - 3TET C58 104 2.055 2.679 2.687 - 3TET C59 105 2.050 2.587 2.788 - 3TET C60 106 2.009 2.455 2.756 - 3TET C61 107 1.979 2.422 2.622 - 3TET C62 108 1.981 2.522 2.520 - 3TET C63 109 1.931 2.277 2.591 - 3TET N3 110 2.026 2.215 2.501 - 3TET C64 111 1.796 2.274 2.534 - 3TET C65 112 2.277 2.586 2.368 - 3TET C66 113 2.366 2.489 2.330 - 3TET H39 114 2.234 2.403 2.030 - 3TET H40 115 2.069 2.579 2.104 - 3TET H41 116 1.908 2.886 2.562 - 3TET H42 117 1.814 3.102 2.599 - 3TET H43 118 1.718 3.003 2.490 - 3TET H44 119 1.707 3.178 2.475 - 3TET H45 120 2.003 3.045 2.183 - 3TET H46 121 2.134 2.839 2.136 - 3TET H47 122 2.082 2.779 2.721 - 3TET H48 123 2.079 2.613 2.888 - 3TET H49 124 2.014 2.379 2.833 - 3TET H50 125 1.951 2.497 2.418 - 3TET H51 126 1.923 2.228 2.690 - 3TET H52 127 2.006 2.221 2.401 - 3TET H53 128 1.801 2.286 2.425 - 3TET H54 129 1.732 2.354 2.572 - 3TET H55 130 1.746 2.179 2.556 - 3TET H56 131 2.293 2.645 2.457 - 3TET H57 132 2.450 2.462 2.391 - 4TET C67 133 2.105 2.108 2.526 - 4TET O7 134 2.111 2.058 2.636 - 4TET C68 135 2.169 2.028 2.421 - 4TET C69 136 2.199 2.090 2.297 - 4TET C70 137 2.258 2.012 2.194 - 4TET C71 138 2.303 1.886 2.214 - 4TET C72 139 2.353 1.805 2.100 - 4TET C73 140 2.474 1.731 2.104 - 4TET C74 141 2.507 1.649 1.996 - 4TET C75 142 2.428 1.636 1.876 - 4TET O8 143 2.475 1.561 1.773 - 4TET C76 144 2.378 1.490 1.698 - 4TET C77 145 2.312 1.712 1.873 - 4TET C78 146 2.271 1.787 1.985 - 4TET C79 147 2.574 1.740 2.221 - 4TET C80 148 2.629 1.628 2.278 - 4TET C81 149 2.719 1.636 2.385 - 4TET C82 150 2.770 1.761 2.429 - 4TET C83 151 2.720 1.875 2.363 - 4TET C84 152 2.623 1.865 2.265 - 4TET C85 153 2.767 2.009 2.415 - 4TET N4 154 2.655 2.101 2.434 - 4TET C86 155 2.859 2.068 2.313 - 4TET C87 156 2.284 1.827 2.338 - 4TET C88 157 2.220 1.900 2.440 - 4TET H58 158 2.175 2.193 2.279 - 4TET H59 159 2.277 2.068 2.103 - 4TET H60 160 2.600 1.592 1.998 - 4TET H61 161 2.427 1.421 1.629 - 4TET H62 162 2.317 1.550 1.628 - 4TET H63 163 2.309 1.434 1.763 - 4TET H64 164 2.249 1.710 1.785 - 4TET H65 165 2.173 1.833 1.978 - 4TET H66 166 2.592 1.532 2.244 - 4TET H67 167 2.751 1.544 2.434 - 4TET H68 168 2.832 1.769 2.518 - 4TET H69 169 2.591 1.963 2.230 - 4TET H70 170 2.825 1.999 2.507 - 4TET H71 171 2.610 2.152 2.358 - 4TET H72 172 2.939 1.995 2.295 - 4TET H73 173 2.900 2.162 2.351 - 4TET H74 174 2.801 2.089 2.223 - 4TET H75 175 2.323 1.728 2.360 - 4TET H76 176 2.207 1.851 2.537 - 5CAP C89 177 1.766 2.605 1.719 - 5CAP O9 178 1.703 2.488 1.768 - 5CAP H77 179 1.856 2.583 1.662 - 5CAP H78 180 1.800 2.664 1.805 - 5CAP H79 181 1.698 2.669 1.661 - 6CAP C90 182 2.413 2.176 2.759 - 6CAP C91 183 2.467 2.293 2.678 - 6CAP C92 184 2.561 2.385 2.762 - 6CAP C93 185 2.339 2.380 2.644 - 6CAP O10 186 2.535 2.258 2.553 - 6CAP C94 187 2.618 2.151 2.558 - 6CAP O11 188 2.670 2.105 2.664 - 6CAP H80 189 2.373 2.090 2.704 - 6CAP H81 190 2.342 2.217 2.832 - 6CAP H82 191 2.499 2.141 2.817 - 6CAP H83 192 2.647 2.324 2.790 - 6CAP H84 193 2.514 2.432 2.849 - 6CAP H85 194 2.590 2.472 2.702 - 6CAP H86 195 2.265 2.393 2.725 - 6CAP H87 196 2.370 2.484 2.626 - 6CAP H88 197 2.295 2.344 2.551 - 4.33720 4.33720 4.33720 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50000.0 - 197 - 1TET C1 1 1.668 2.327 1.729 - 1TET O1 2 1.757 2.335 1.645 - 1TET C2 3 1.622 2.191 1.763 - 1TET C3 4 1.688 2.073 1.716 - 1TET C4 5 1.637 1.950 1.736 - 1TET C5 6 1.519 1.929 1.815 - 1TET C6 7 1.463 1.798 1.840 - 1TET C7 8 1.431 1.750 1.974 - 1TET C8 9 1.387 1.618 1.988 - 1TET C9 10 1.364 1.536 1.877 - 1TET O2 11 1.333 1.397 1.894 - 1TET C10 12 1.245 1.341 1.792 - 1TET C11 13 1.378 1.589 1.748 - 1TET C12 14 1.433 1.720 1.726 - 1TET C13 15 1.454 1.831 2.099 - 1TET C14 16 1.364 1.861 2.202 - 1TET C15 17 1.399 1.950 2.309 - 1TET C16 18 1.531 1.997 2.321 - 1TET C17 19 1.631 1.956 2.230 - 1TET C18 20 1.593 1.866 2.122 - 1TET C19 21 1.775 1.997 2.256 - 1TET N1 22 1.833 2.057 2.132 - 1TET C20 23 1.855 1.865 2.280 - 1TET C21 24 1.468 2.041 1.876 - 1TET C22 25 1.514 2.168 1.845 - 1TET H1 26 1.781 2.074 1.661 - 1TET H2 27 1.697 1.870 1.691 - 1TET H3 28 1.373 1.577 2.087 - 1TET H4 29 1.184 1.260 1.834 - 1TET H5 30 1.308 1.301 1.712 - 1TET H6 31 1.177 1.413 1.747 - 1TET H7 32 1.362 1.522 1.665 - 1TET H8 33 1.450 1.756 1.625 - 1TET H9 34 1.264 1.822 2.191 - 1TET H10 35 1.319 1.983 2.373 - 1TET H11 36 1.561 2.064 2.400 - 1TET H12 37 1.670 1.839 2.051 - 1TET H13 38 1.784 2.060 2.344 - 1TET H14 39 1.827 2.006 2.044 - 1TET H15 40 1.828 1.789 2.204 - 1TET H16 41 1.837 1.822 2.378 - 1TET H17 42 1.963 1.876 2.269 - 1TET H18 43 1.386 2.032 1.947 - 1TET H19 44 1.454 2.249 1.886 - 2TET C23 45 1.881 2.183 2.116 - 2TET O3 46 1.878 2.264 2.208 - 2TET C24 47 1.943 2.222 1.987 - 2TET C25 48 1.958 2.356 1.954 - 2TET C26 49 2.026 2.400 1.839 - 2TET C27 50 2.078 2.305 1.749 - 2TET C28 51 2.141 2.344 1.621 - 2TET C29 52 2.258 2.288 1.562 - 2TET C30 53 2.300 2.332 1.437 - 2TET C31 54 2.235 2.434 1.365 - 2TET O4 55 2.295 2.475 1.247 - 2TET C32 56 2.250 2.599 1.198 - 2TET C33 57 2.129 2.496 1.426 - 2TET C34 58 2.082 2.445 1.547 - 2TET C35 59 2.334 2.188 1.636 - 2TET C36 60 2.348 2.066 1.585 - 2TET C37 61 2.429 1.969 1.650 - 2TET C38 62 2.497 1.998 1.770 - 2TET C39 63 2.474 2.129 1.826 - 2TET C40 64 2.402 2.221 1.755 - 2TET C41 65 2.522 2.156 1.968 - 2TET N2 66 2.454 2.271 2.030 - 2TET C42 67 2.668 2.196 1.962 - 2TET C43 68 2.056 2.169 1.778 - 2TET C44 69 1.989 2.129 1.896 - 2TET H20 70 1.926 2.427 2.029 - 2TET H21 71 2.030 2.503 1.809 - 2TET H22 72 2.388 2.289 1.389 - 2TET H23 73 2.307 2.606 1.104 - 2TET H24 74 2.277 2.686 1.257 - 2TET H25 75 2.142 2.600 1.177 - 2TET H26 76 2.076 2.584 1.391 - 2TET H27 77 1.991 2.488 1.590 - 2TET H28 78 2.290 2.048 1.495 - 2TET H29 79 2.434 1.872 1.601 - 2TET H30 80 2.551 1.925 1.830 - 2TET H31 81 2.389 2.319 1.796 - 2TET H32 82 2.513 2.062 2.024 - 2TET H33 83 2.393 2.327 1.971 - 2TET H34 84 2.722 2.211 2.056 - 2TET H35 85 2.670 2.287 1.901 - 2TET H36 86 2.724 2.127 1.898 - 2TET H37 87 2.093 2.095 1.708 - 2TET H38 88 1.977 2.022 1.907 - 3TET C45 89 2.457 2.304 2.164 - 3TET O5 90 2.515 2.233 2.247 - 3TET C46 91 2.370 2.417 2.205 - 3TET C47 92 2.281 2.482 2.120 - 3TET C48 93 2.198 2.591 2.160 - 3TET C49 94 2.203 2.641 2.293 - 3TET C50 95 2.129 2.761 2.332 - 3TET C51 96 2.070 2.777 2.460 - 3TET C52 97 2.007 2.899 2.492 - 3TET C53 98 2.012 3.013 2.408 - 3TET O6 99 1.946 3.124 2.449 - 3TET C54 100 1.969 3.242 2.368 - 3TET C55 101 2.065 2.991 2.279 - 3TET C56 102 2.124 2.873 2.246 - 3TET C57 103 2.061 2.666 2.559 - 3TET C58 104 2.084 2.695 2.697 - 3TET C59 105 2.062 2.589 2.795 - 3TET C60 106 2.013 2.470 2.752 - 3TET C61 107 1.990 2.438 2.618 - 3TET C62 108 2.010 2.538 2.523 - 3TET C63 109 1.921 2.310 2.574 - 3TET N3 110 1.999 2.234 2.479 - 3TET C64 111 1.781 2.337 2.514 - 3TET C65 112 2.294 2.577 2.380 - 3TET C66 113 2.373 2.464 2.336 - 3TET H39 114 2.287 2.459 2.014 - 3TET H40 115 2.135 2.633 2.082 - 3TET H41 116 1.948 2.907 2.583 - 3TET H42 117 1.952 3.333 2.426 - 3TET H43 118 1.914 3.232 2.272 - 3TET H44 119 2.074 3.253 2.341 - 3TET H45 120 2.072 3.069 2.203 - 3TET H46 121 2.159 2.868 2.144 - 3TET H47 122 2.116 2.790 2.740 - 3TET H48 123 2.084 2.610 2.899 - 3TET H49 124 1.997 2.392 2.825 - 3TET H50 125 1.988 2.516 2.419 - 3TET H51 126 1.905 2.256 2.668 - 3TET H52 127 1.996 2.271 2.384 - 3TET H53 128 1.708 2.366 2.590 - 3TET H54 129 1.736 2.250 2.465 - 3TET H55 130 1.789 2.419 2.441 - 3TET H56 131 2.311 2.615 2.480 - 3TET H57 132 2.438 2.416 2.410 - 4TET C67 133 2.085 2.124 2.501 - 4TET O7 134 2.093 2.081 2.614 - 4TET C68 135 2.157 2.060 2.395 - 4TET C69 136 2.171 2.109 2.262 - 4TET C70 137 2.234 2.031 2.156 - 4TET C71 138 2.285 1.907 2.188 - 4TET C72 139 2.349 1.820 2.077 - 4TET C73 140 2.468 1.743 2.088 - 4TET C74 141 2.515 1.668 1.977 - 4TET C75 142 2.438 1.660 1.865 - 4TET O8 143 2.489 1.574 1.776 - 4TET C76 144 2.403 1.480 1.713 - 4TET C77 145 2.317 1.725 1.852 - 4TET C78 146 2.276 1.805 1.959 - 4TET C79 147 2.549 1.732 2.211 - 4TET C80 148 2.585 1.605 2.265 - 4TET C81 149 2.677 1.595 2.367 - 4TET C82 150 2.726 1.709 2.428 - 4TET C83 151 2.685 1.836 2.388 - 4TET C84 152 2.602 1.846 2.271 - 4TET C85 153 2.743 1.959 2.448 - 4TET N4 154 2.636 2.051 2.475 - 4TET C86 155 2.846 2.026 2.356 - 4TET C87 156 2.275 1.852 2.317 - 4TET C88 157 2.211 1.929 2.414 - 4TET H58 158 2.123 2.204 2.245 - 4TET H59 159 2.234 2.084 2.061 - 4TET H60 160 2.611 1.620 1.991 - 4TET H61 161 2.333 1.443 1.787 - 4TET H62 162 2.465 1.396 1.682 - 4TET H63 163 2.343 1.509 1.625 - 4TET H64 164 2.257 1.713 1.763 - 4TET H65 165 2.182 1.858 1.944 - 4TET H66 166 2.537 1.515 2.228 - 4TET H67 167 2.692 1.491 2.390 - 4TET H68 168 2.804 1.703 2.503 - 4TET H69 169 2.583 1.944 2.230 - 4TET H70 170 2.792 1.942 2.545 - 4TET H71 171 2.577 2.079 2.397 - 4TET H72 172 2.806 2.063 2.261 - 4TET H73 173 2.920 1.949 2.334 - 4TET H74 174 2.890 2.115 2.404 - 4TET H75 175 2.303 1.749 2.337 - 4TET H76 176 2.205 1.869 2.504 - 5CAP C89 177 1.642 2.562 1.738 - 5CAP O9 178 1.611 2.433 1.794 - 5CAP H77 179 1.632 2.633 1.821 - 5CAP H78 180 1.578 2.578 1.651 - 5CAP H79 181 1.746 2.575 1.705 - 6CAP C90 182 2.499 2.215 2.853 - 6CAP C91 183 2.487 2.290 2.720 - 6CAP C92 184 2.591 2.402 2.720 - 6CAP C93 185 2.344 2.359 2.715 - 6CAP O10 186 2.512 2.206 2.602 - 6CAP C94 187 2.630 2.137 2.586 - 6CAP O11 188 2.729 2.146 2.660 - 6CAP H80 189 2.497 2.285 2.938 - 6CAP H81 190 2.592 2.158 2.859 - 6CAP H82 191 2.424 2.136 2.856 - 6CAP H83 192 2.563 2.489 2.782 - 6CAP H84 193 2.613 2.434 2.618 - 6CAP H85 194 2.681 2.363 2.766 - 6CAP H86 195 2.333 2.394 2.611 - 6CAP H87 196 2.261 2.290 2.734 - 6CAP H88 197 2.346 2.446 2.780 - 4.33650 4.33650 4.33650 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52000.0 - 197 - 1TET C1 1 2.016 2.362 1.597 - 1TET O1 2 2.116 2.389 1.666 - 1TET C2 3 1.885 2.418 1.642 - 1TET C3 4 1.767 2.388 1.569 - 1TET C4 5 1.641 2.449 1.596 - 1TET C5 6 1.632 2.539 1.698 - 1TET C6 7 1.508 2.621 1.720 - 1TET C7 8 1.444 2.641 1.839 - 1TET C8 9 1.326 2.730 1.842 - 1TET C9 10 1.275 2.785 1.724 - 1TET O2 11 1.168 2.879 1.713 - 1TET C10 12 1.146 2.962 1.827 - 1TET C11 13 1.337 2.753 1.609 - 1TET C12 14 1.451 2.672 1.605 - 1TET C13 15 1.487 2.583 1.969 - 1TET C14 16 1.539 2.665 2.072 - 1TET C15 17 1.602 2.605 2.182 - 1TET C16 18 1.616 2.466 2.190 - 1TET C17 19 1.561 2.385 2.087 - 1TET C18 20 1.500 2.446 1.979 - 1TET C19 21 1.562 2.234 2.108 - 1TET N1 22 1.634 2.178 1.994 - 1TET C20 23 1.427 2.165 2.119 - 1TET C21 24 1.743 2.567 1.772 - 1TET C22 25 1.866 2.503 1.747 - 1TET H1 26 1.773 2.331 1.477 - 1TET H2 27 1.552 2.433 1.536 - 1TET H3 28 1.276 2.741 1.939 - 1TET H4 29 1.237 2.982 1.885 - 1TET H5 30 1.064 2.924 1.887 - 1TET H6 31 1.120 3.066 1.801 - 1TET H7 32 1.301 2.795 1.516 - 1TET H8 33 1.494 2.653 1.507 - 1TET H9 34 1.541 2.773 2.062 - 1TET H10 35 1.658 2.672 2.247 - 1TET H11 36 1.669 2.423 2.276 - 1TET H12 37 1.460 2.389 1.897 - 1TET H13 38 1.612 2.214 2.203 - 1TET H14 39 1.651 2.233 1.909 - 1TET H15 40 1.375 2.208 2.205 - 1TET H16 41 1.441 2.059 2.140 - 1TET H17 42 1.362 2.175 2.032 - 1TET H18 43 1.738 2.642 1.851 - 1TET H19 44 1.953 2.541 1.800 - 2TET C23 45 1.721 2.069 2.012 - 2TET O3 46 1.724 2.010 2.119 - 2TET C24 47 1.801 2.020 1.900 - 2TET C25 48 1.802 2.093 1.778 - 2TET C26 49 1.887 2.058 1.673 - 2TET C27 50 1.972 1.951 1.684 - 2TET C28 51 2.057 1.914 1.566 - 2TET C29 52 2.193 1.883 1.572 - 2TET C30 53 2.260 1.839 1.456 - 2TET C31 54 2.198 1.836 1.326 - 2TET O4 55 2.264 1.777 1.220 - 2TET C32 56 2.204 1.772 1.086 - 2TET C33 57 2.071 1.889 1.319 - 2TET C34 58 2.002 1.930 1.435 - 2TET C35 59 2.265 1.886 1.698 - 2TET C36 60 2.350 1.779 1.732 - 2TET C37 61 2.430 1.781 1.844 - 2TET C38 62 2.425 1.889 1.929 - 2TET C39 63 2.342 1.999 1.898 - 2TET C40 64 2.263 1.994 1.780 - 2TET C41 65 2.338 2.112 1.992 - 2TET N2 66 2.236 2.080 2.091 - 2TET C42 67 2.302 2.243 1.923 - 2TET C43 68 1.968 1.867 1.799 - 2TET C44 69 1.878 1.899 1.901 - 2TET H20 70 1.743 2.183 1.757 - 2TET H21 71 1.880 2.113 1.580 - 2TET H22 72 2.365 1.811 1.455 - 2TET H23 73 2.200 1.868 1.035 - 2TET H24 74 2.100 1.739 1.093 - 2TET H25 75 2.262 1.706 1.022 - 2TET H26 76 2.020 1.902 1.224 - 2TET H27 77 1.899 1.961 1.420 - 2TET H28 78 2.362 1.684 1.681 - 2TET H29 79 2.485 1.691 1.869 - 2TET H30 80 2.489 1.892 2.017 - 2TET H31 81 2.190 2.069 1.749 - 2TET H32 82 2.437 2.119 2.037 - 2TET H33 83 2.140 2.065 2.061 - 2TET H34 84 2.199 2.243 1.886 - 2TET H35 85 2.370 2.276 1.843 - 2TET H36 86 2.304 2.331 1.989 - 2TET H37 87 2.030 1.778 1.799 - 2TET H38 88 1.871 1.838 1.990 - 3TET C45 89 2.260 2.091 2.224 - 3TET O5 90 2.375 2.104 2.264 - 3TET C46 91 2.144 2.100 2.320 - 3TET C47 92 2.021 2.032 2.294 - 3TET C48 93 1.920 2.032 2.391 - 3TET C49 94 1.940 2.095 2.512 - 3TET C50 95 1.832 2.109 2.610 - 3TET C51 96 1.849 2.102 2.749 - 3TET C52 97 1.739 2.120 2.840 - 3TET C53 98 1.610 2.125 2.789 - 3TET O6 99 1.514 2.135 2.885 - 3TET C54 100 1.385 2.076 2.846 - 3TET C55 101 1.590 2.138 2.653 - 3TET C56 102 1.694 2.131 2.560 - 3TET C57 103 1.979 2.063 2.819 - 3TET C58 104 2.025 2.138 2.930 - 3TET C59 105 2.132 2.088 3.001 - 3TET C60 106 2.204 1.978 2.962 - 3TET C61 107 2.160 1.903 2.852 - 3TET C62 108 2.048 1.948 2.776 - 3TET C63 109 2.229 1.771 2.825 - 3TET N3 110 2.302 1.789 2.699 - 3TET C64 111 2.122 1.665 2.816 - 3TET C65 112 2.066 2.156 2.541 - 3TET C66 113 2.164 2.159 2.443 - 3TET H39 114 2.002 1.989 2.195 - 3TET H40 115 1.832 1.975 2.362 - 3TET H41 116 1.745 2.105 2.947 - 3TET H42 117 1.317 2.078 2.932 - 3TET H43 118 1.400 1.973 2.813 - 3TET H44 119 1.345 2.133 2.763 - 3TET H45 120 1.494 2.156 2.605 - 3TET H46 121 1.676 2.143 2.455 - 3TET H47 122 1.971 2.225 2.966 - 3TET H48 123 2.162 2.139 3.093 - 3TET H49 124 2.283 1.947 3.031 - 3TET H50 125 2.001 1.888 2.699 - 3TET H51 126 2.298 1.749 2.906 - 3TET H52 127 2.265 1.857 2.633 - 3TET H53 128 2.042 1.677 2.889 - 3TET H54 129 2.169 1.567 2.833 - 3TET H55 130 2.077 1.660 2.716 - 3TET H56 131 2.081 2.201 2.638 - 3TET H57 132 2.253 2.212 2.474 - 4TET C67 133 2.399 1.697 2.651 - 4TET O7 134 2.430 1.596 2.720 - 4TET C68 135 2.483 1.717 2.531 - 4TET C69 136 2.484 1.840 2.466 - 4TET C70 137 2.563 1.857 2.351 - 4TET C71 138 2.640 1.757 2.298 - 4TET C72 139 2.711 1.786 2.170 - 4TET C73 140 2.763 1.908 2.133 - 4TET C74 141 2.801 1.929 1.997 - 4TET C75 142 2.793 1.823 1.899 - 4TET O8 143 2.836 1.831 1.767 - 4TET C76 144 2.936 1.930 1.731 - 4TET C77 145 2.743 1.703 1.941 - 4TET C78 146 2.701 1.685 2.075 - 4TET C79 147 2.782 2.022 2.224 - 4TET C80 148 2.870 2.028 2.337 - 4TET C81 149 2.876 2.145 2.416 - 4TET C82 150 2.807 2.265 2.383 - 4TET C83 151 2.721 2.260 2.271 - 4TET C84 152 2.710 2.141 2.196 - 4TET C85 153 2.643 2.388 2.243 - 4TET N4 154 2.503 2.371 2.273 - 4TET C86 155 2.652 2.441 2.097 - 4TET C87 156 2.646 1.631 2.365 - 4TET C88 157 2.569 1.616 2.476 - 4TET H58 158 2.434 1.926 2.510 - 4TET H59 159 2.559 1.949 2.293 - 4TET H60 160 2.843 2.026 1.974 - 4TET H61 161 2.980 1.901 1.635 - 4TET H62 162 3.023 1.926 1.798 - 4TET H63 163 2.892 2.029 1.722 - 4TET H64 164 2.720 1.626 1.869 - 4TET H65 165 2.648 1.593 2.095 - 4TET H66 166 2.924 1.940 2.367 - 4TET H67 167 2.937 2.146 2.505 - 4TET H68 168 2.808 2.358 2.440 - 4TET H69 169 2.643 2.135 2.110 - 4TET H70 170 2.690 2.466 2.303 - 4TET H71 171 2.469 2.276 2.282 - 4TET H72 172 2.759 2.450 2.072 - 4TET H73 173 2.601 2.537 2.090 - 4TET H74 174 2.605 2.360 2.040 - 4TET H75 175 2.706 1.550 2.327 - 4TET H76 176 2.581 1.520 2.528 - 5CAP C89 177 2.152 2.232 1.453 - 5CAP O9 178 2.023 2.295 1.480 - 5CAP H77 179 2.234 2.305 1.459 - 5CAP H78 180 2.157 2.195 1.349 - 5CAP H79 181 2.176 2.145 1.513 - 6CAP C90 182 2.513 2.808 2.475 - 6CAP C91 183 2.413 2.696 2.435 - 6CAP C92 184 2.316 2.754 2.329 - 6CAP C93 185 2.337 2.656 2.557 - 6CAP O10 186 2.495 2.585 2.379 - 6CAP C94 187 2.435 2.472 2.337 - 6CAP O11 188 2.316 2.445 2.337 - 6CAP H80 189 2.575 2.774 2.560 - 6CAP H81 190 2.460 2.900 2.500 - 6CAP H82 191 2.572 2.836 2.388 - 6CAP H83 192 2.354 2.736 2.228 - 6CAP H84 193 2.298 2.860 2.345 - 6CAP H85 194 2.219 2.703 2.331 - 6CAP H86 195 2.393 2.582 2.614 - 6CAP H87 196 2.311 2.737 2.625 - 6CAP H88 197 2.246 2.603 2.529 - 4.33623 4.33623 4.33623 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58000.0 - 197 - 1TET C1 1 1.320 1.906 1.458 - 1TET O1 2 1.220 1.852 1.409 - 1TET C2 3 1.316 1.949 1.601 - 1TET C3 4 1.202 1.921 1.677 - 1TET C4 5 1.194 1.955 1.814 - 1TET C5 6 1.305 2.015 1.878 - 1TET C6 7 1.299 2.070 2.011 - 1TET C7 8 1.379 2.022 2.115 - 1TET C8 9 1.372 2.090 2.242 - 1TET C9 10 1.288 2.201 2.260 - 1TET O2 11 1.297 2.256 2.388 - 1TET C10 12 1.216 2.370 2.409 - 1TET C11 13 1.199 2.239 2.158 - 1TET C12 14 1.204 2.173 2.039 - 1TET C13 15 1.478 1.919 2.093 - 1TET C14 16 1.443 1.797 2.043 - 1TET C15 17 1.545 1.700 2.030 - 1TET C16 18 1.674 1.723 2.072 - 1TET C17 19 1.712 1.853 2.123 - 1TET C18 20 1.613 1.948 2.126 - 1TET C19 21 1.851 1.899 2.173 - 1TET N1 22 1.931 1.957 2.071 - 1TET C20 23 1.943 1.785 2.225 - 1TET C21 24 1.420 2.045 1.802 - 1TET C22 25 1.427 2.009 1.665 - 1TET H1 26 1.110 1.878 1.639 - 1TET H2 27 1.107 1.935 1.877 - 1TET H3 28 1.432 2.071 2.330 - 1TET H4 29 1.224 2.399 2.513 - 1TET H5 30 1.111 2.354 2.378 - 1TET H6 31 1.259 2.451 2.351 - 1TET H7 32 1.135 2.326 2.165 - 1TET H8 33 1.151 2.212 1.953 - 1TET H9 34 1.342 1.780 2.006 - 1TET H10 35 1.516 1.599 1.999 - 1TET H11 36 1.748 1.643 2.066 - 1TET H12 37 1.644 2.046 2.162 - 1TET H13 38 1.847 1.968 2.257 - 1TET H14 39 1.951 1.903 1.987 - 1TET H15 40 1.918 1.752 2.327 - 1TET H16 41 2.049 1.811 2.237 - 1TET H17 42 1.942 1.701 2.156 - 1TET H18 43 1.500 2.096 1.857 - 1TET H19 44 1.515 2.042 1.610 - 2TET C23 45 1.955 2.093 2.050 - 2TET O3 46 1.934 2.169 2.142 - 2TET C24 47 2.034 2.146 1.936 - 2TET C25 48 2.034 2.284 1.914 - 2TET C26 49 2.090 2.336 1.794 - 2TET C27 50 2.166 2.251 1.711 - 2TET C28 51 2.237 2.303 1.592 - 2TET C29 52 2.366 2.263 1.544 - 2TET C30 53 2.413 2.305 1.414 - 2TET C31 54 2.347 2.402 1.342 - 2TET O4 55 2.409 2.432 1.226 - 2TET C32 56 2.321 2.479 1.121 - 2TET C33 57 2.230 2.453 1.396 - 2TET C34 58 2.176 2.401 1.514 - 2TET C35 59 2.455 2.175 1.624 - 2TET C36 60 2.504 2.053 1.577 - 2TET C37 61 2.573 1.969 1.664 - 2TET C38 62 2.595 2.011 1.794 - 2TET C39 63 2.550 2.130 1.840 - 2TET C40 64 2.480 2.211 1.753 - 2TET C41 65 2.575 2.164 1.986 - 2TET N2 66 2.467 2.237 2.049 - 2TET C42 67 2.712 2.240 1.994 - 2TET C43 68 2.176 2.115 1.744 - 2TET C44 69 2.110 2.068 1.855 - 2TET H20 70 1.973 2.350 1.974 - 2TET H21 71 2.079 2.441 1.768 - 2TET H22 72 2.507 2.272 1.369 - 2TET H23 73 2.266 2.569 1.153 - 2TET H24 74 2.255 2.398 1.087 - 2TET H25 75 2.386 2.505 1.038 - 2TET H26 76 2.167 2.525 1.344 - 2TET H27 77 2.079 2.436 1.547 - 2TET H28 78 2.486 2.021 1.475 - 2TET H29 79 2.601 1.870 1.627 - 2TET H30 80 2.644 1.949 1.868 - 2TET H31 81 2.446 2.306 1.792 - 2TET H32 82 2.594 2.072 2.042 - 2TET H33 83 2.378 2.229 1.999 - 2TET H34 84 2.741 2.254 2.099 - 2TET H35 85 2.710 2.331 1.934 - 2TET H36 86 2.793 2.180 1.950 - 2TET H37 87 2.237 2.042 1.692 - 2TET H38 88 2.103 1.960 1.864 - 3TET C45 89 2.463 2.286 2.179 - 3TET O5 90 2.557 2.268 2.255 - 3TET C46 91 2.361 2.388 2.218 - 3TET C47 92 2.347 2.444 2.347 - 3TET C48 93 2.246 2.548 2.360 - 3TET C49 94 2.151 2.580 2.263 - 3TET C50 95 2.057 2.691 2.285 - 3TET C51 96 1.976 2.700 2.404 - 3TET C52 97 1.885 2.807 2.409 - 3TET C53 98 1.870 2.904 2.310 - 3TET O6 99 1.778 3.002 2.322 - 3TET C54 100 1.788 3.106 2.231 - 3TET C55 101 1.957 2.887 2.195 - 3TET C56 102 2.050 2.788 2.184 - 3TET C57 103 1.957 2.597 2.513 - 3TET C58 104 1.934 2.631 2.649 - 3TET C59 105 1.904 2.527 2.745 - 3TET C60 106 1.890 2.396 2.699 - 3TET C61 107 1.908 2.358 2.568 - 3TET C62 108 1.938 2.461 2.475 - 3TET C63 109 1.893 2.218 2.535 - 3TET N3 110 2.002 2.162 2.465 - 3TET C64 111 1.773 2.185 2.440 - 3TET C65 112 2.172 2.516 2.141 - 3TET C66 113 2.269 2.428 2.114 - 3TET H39 114 2.410 2.407 2.428 - 3TET H40 115 2.232 2.594 2.457 - 3TET H41 116 1.814 2.806 2.491 - 3TET H42 117 1.885 3.157 2.231 - 3TET H43 118 1.715 3.179 2.267 - 3TET H44 119 1.748 3.073 2.135 - 3TET H45 120 1.949 2.948 2.105 - 3TET H46 121 2.117 2.784 2.100 - 3TET H47 122 1.949 2.732 2.685 - 3TET H48 123 1.879 2.551 2.847 - 3TET H49 124 1.875 2.327 2.780 - 3TET H50 125 1.957 2.432 2.372 - 3TET H51 126 1.877 2.158 2.626 - 3TET H52 127 2.018 2.193 2.369 - 3TET H53 128 1.758 2.077 2.436 - 3TET H54 129 1.777 2.222 2.337 - 3TET H55 130 1.681 2.230 2.478 - 3TET H56 131 2.120 2.533 2.046 - 3TET H57 132 2.275 2.388 2.013 - 4TET C67 133 2.090 2.061 2.506 - 4TET O7 134 2.077 2.022 2.621 - 4TET C68 135 2.189 2.007 2.417 - 4TET C69 136 2.271 1.897 2.451 - 4TET C70 137 2.361 1.837 2.361 - 4TET C71 138 2.366 1.884 2.229 - 4TET C72 139 2.446 1.810 2.131 - 4TET C73 140 2.583 1.762 2.151 - 4TET C74 141 2.653 1.692 2.055 - 4TET C75 142 2.593 1.670 1.929 - 4TET O8 143 2.653 1.593 1.838 - 4TET C76 144 2.797 1.612 1.826 - 4TET C77 145 2.464 1.727 1.904 - 4TET C78 146 2.399 1.796 1.998 - 4TET C79 147 2.655 1.786 2.274 - 4TET C80 148 2.718 1.681 2.334 - 4TET C81 149 2.796 1.702 2.447 - 4TET C82 150 2.819 1.832 2.500 - 4TET C83 151 2.757 1.944 2.442 - 4TET C84 152 2.677 1.914 2.329 - 4TET C85 153 2.775 2.087 2.483 - 4TET N4 154 2.643 2.147 2.512 - 4TET C86 155 2.846 2.173 2.375 - 4TET C87 156 2.292 1.995 2.188 - 4TET C88 157 2.210 2.057 2.286 - 4TET H58 158 2.260 1.851 2.548 - 4TET H59 159 2.415 1.747 2.386 - 4TET H60 160 2.750 1.648 2.079 - 4TET H61 161 2.815 1.625 1.720 - 4TET H62 162 2.854 1.533 1.875 - 4TET H63 163 2.828 1.711 1.862 - 4TET H64 164 2.426 1.724 1.803 - 4TET H65 165 2.300 1.835 1.974 - 4TET H66 166 2.703 1.578 2.302 - 4TET H67 167 2.844 1.620 2.499 - 4TET H68 168 2.879 1.848 2.590 - 4TET H69 169 2.633 1.989 2.264 - 4TET H70 170 2.837 2.083 2.573 - 4TET H71 171 2.580 2.158 2.432 - 4TET H72 172 2.832 2.133 2.274 - 4TET H73 173 2.953 2.160 2.397 - 4TET H74 174 2.807 2.274 2.379 - 4TET H75 175 2.292 2.022 2.083 - 4TET H76 176 2.158 2.143 2.245 - 5CAP C89 177 1.465 1.878 1.264 - 5CAP O9 178 1.444 1.902 1.405 - 5CAP H77 179 1.486 1.772 1.243 - 5CAP H78 180 1.554 1.927 1.225 - 5CAP H79 181 1.378 1.909 1.205 - 6CAP C90 182 2.491 2.445 2.780 - 6CAP C91 183 2.423 2.313 2.753 - 6CAP C92 184 2.280 2.346 2.721 - 6CAP C93 185 2.426 2.231 2.879 - 6CAP O10 186 2.477 2.248 2.636 - 6CAP C94 187 2.609 2.208 2.630 - 6CAP O11 188 2.688 2.225 2.716 - 6CAP H80 189 2.497 2.501 2.686 - 6CAP H81 190 2.593 2.436 2.817 - 6CAP H82 191 2.434 2.499 2.855 - 6CAP H83 192 2.223 2.380 2.808 - 6CAP H84 193 2.227 2.259 2.681 - 6CAP H85 194 2.270 2.430 2.652 - 6CAP H86 195 2.368 2.271 2.963 - 6CAP H87 196 2.397 2.129 2.852 - 6CAP H88 197 2.529 2.229 2.914 - 4.33222 4.33222 4.33222 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80000.0 - 197 - 1TET C1 1 1.938 2.344 1.704 - 1TET O1 2 2.033 2.326 1.787 - 1TET C2 3 1.804 2.364 1.758 - 1TET C3 4 1.687 2.328 1.685 - 1TET C4 5 1.562 2.348 1.742 - 1TET C5 6 1.543 2.401 1.873 - 1TET C6 7 1.404 2.424 1.924 - 1TET C7 8 1.354 2.395 2.054 - 1TET C8 9 1.222 2.429 2.079 - 1TET C9 10 1.123 2.473 1.985 - 1TET O2 11 0.990 2.497 1.998 - 1TET C10 12 0.934 2.485 2.130 - 1TET C11 13 1.172 2.501 1.856 - 1TET C12 14 1.311 2.474 1.826 - 1TET C13 15 1.437 2.332 2.153 - 1TET C14 16 1.432 2.376 2.288 - 1TET C15 17 1.490 2.298 2.387 - 1TET C16 18 1.564 2.192 2.356 - 1TET C17 19 1.575 2.140 2.224 - 1TET C18 20 1.504 2.204 2.121 - 1TET C19 21 1.651 2.021 2.195 - 1TET N1 22 1.744 2.033 2.085 - 1TET C20 23 1.557 1.897 2.180 - 1TET C21 24 1.657 2.447 1.947 - 1TET C22 25 1.784 2.422 1.886 - 1TET H1 26 1.696 2.293 1.583 - 1TET H2 27 1.476 2.314 1.687 - 1TET H3 28 1.179 2.405 2.176 - 1TET H4 29 0.826 2.504 2.136 - 1TET H5 30 0.984 2.556 2.196 - 1TET H6 31 0.954 2.384 2.167 - 1TET H7 32 1.108 2.552 1.784 - 1TET H8 33 1.339 2.503 1.725 - 1TET H9 34 1.370 2.461 2.316 - 1TET H10 35 1.491 2.325 2.491 - 1TET H11 36 1.621 2.140 2.434 - 1TET H12 37 1.504 2.173 2.017 - 1TET H13 38 1.713 2.008 2.284 - 1TET H14 39 1.701 2.064 1.998 - 1TET H15 40 1.616 1.805 2.179 - 1TET H16 41 1.499 1.906 2.088 - 1TET H17 42 1.491 1.890 2.268 - 1TET H18 43 1.644 2.504 2.037 - 1TET H19 44 1.870 2.452 1.945 - 2TET C23 45 1.868 1.976 2.074 - 2TET O3 46 1.916 1.933 2.174 - 2TET C24 47 1.947 1.969 1.944 - 2TET C25 48 1.902 2.025 1.824 - 2TET C26 49 1.977 2.007 1.701 - 2TET C27 50 2.091 1.930 1.696 - 2TET C28 51 2.161 1.910 1.564 - 2TET C29 52 2.301 1.922 1.540 - 2TET C30 53 2.349 1.901 1.412 - 2TET C31 54 2.264 1.879 1.302 - 2TET O4 55 2.323 1.875 1.177 - 2TET C32 56 2.407 1.983 1.147 - 2TET C33 57 2.132 1.859 1.318 - 2TET C34 58 2.083 1.872 1.450 - 2TET C35 59 2.401 1.972 1.641 - 2TET C36 60 2.532 1.912 1.658 - 2TET C37 61 2.627 1.970 1.750 - 2TET C38 62 2.591 2.082 1.820 - 2TET C39 63 2.465 2.137 1.810 - 2TET C40 64 2.374 2.084 1.717 - 2TET C41 65 2.431 2.268 1.880 - 2TET N2 66 2.319 2.251 1.972 - 2TET C42 67 2.400 2.375 1.782 - 2TET C43 68 2.137 1.880 1.816 - 2TET C44 69 2.065 1.897 1.934 - 2TET H20 70 1.808 2.079 1.817 - 2TET H21 71 1.941 2.047 1.608 - 2TET H22 72 2.457 1.905 1.405 - 2TET H23 73 2.499 1.967 1.204 - 2TET H24 74 2.367 2.084 1.166 - 2TET H25 75 2.431 1.982 1.039 - 2TET H26 76 2.073 1.826 1.233 - 2TET H27 77 1.977 1.858 1.464 - 2TET H28 78 2.549 1.823 1.597 - 2TET H29 79 2.722 1.925 1.774 - 2TET H30 80 2.657 2.127 1.894 - 2TET H31 81 2.273 2.123 1.710 - 2TET H32 82 2.522 2.299 1.935 - 2TET H33 83 2.226 2.244 1.929 - 2TET H34 84 2.308 2.350 1.728 - 2TET H35 85 2.488 2.375 1.717 - 2TET H36 86 2.391 2.472 1.830 - 2TET H37 87 2.227 1.820 1.820 - 2TET H38 88 2.110 1.864 2.027 - 3TET C45 89 2.331 2.278 2.101 - 3TET O5 90 2.439 2.288 2.160 - 3TET C46 91 2.215 2.313 2.182 - 3TET C47 92 2.088 2.279 2.140 - 3TET C48 93 1.970 2.323 2.206 - 3TET C49 94 1.983 2.403 2.323 - 3TET C50 95 1.863 2.456 2.389 - 3TET C51 96 1.830 2.438 2.523 - 3TET C52 97 1.729 2.516 2.580 - 3TET C53 98 1.642 2.594 2.502 - 3TET O6 99 1.542 2.661 2.573 - 3TET C54 100 1.427 2.717 2.500 - 3TET C55 101 1.667 2.609 2.372 - 3TET C56 102 1.775 2.536 2.314 - 3TET C57 103 1.899 2.346 2.615 - 3TET C58 104 1.941 2.379 2.741 - 3TET C59 105 1.999 2.280 2.821 - 3TET C60 106 2.023 2.150 2.775 - 3TET C61 107 1.977 2.112 2.646 - 3TET C62 108 1.915 2.216 2.569 - 3TET C63 109 1.989 1.971 2.601 - 3TET N3 110 2.086 1.977 2.492 - 3TET C64 111 1.862 1.912 2.561 - 3TET C65 112 2.111 2.422 2.379 - 3TET C66 113 2.224 2.387 2.302 - 3TET H39 114 2.071 2.215 2.054 - 3TET H40 115 1.870 2.292 2.178 - 3TET H41 116 1.715 2.508 2.687 - 3TET H42 117 1.458 2.777 2.415 - 3TET H43 118 1.372 2.778 2.572 - 3TET H44 119 1.364 2.634 2.463 - 3TET H45 120 1.611 2.674 2.305 - 3TET H46 121 1.793 2.556 2.208 - 3TET H47 122 1.934 2.478 2.784 - 3TET H48 123 2.026 2.314 2.920 - 3TET H49 124 2.081 2.082 2.838 - 3TET H50 125 1.889 2.197 2.467 - 3TET H51 126 2.023 1.911 2.686 - 3TET H52 127 2.050 1.941 2.403 - 3TET H53 128 1.874 1.803 2.555 - 3TET H54 129 1.820 1.952 2.469 - 3TET H55 130 1.792 1.925 2.645 - 3TET H56 131 2.124 2.489 2.464 - 3TET H57 132 2.322 2.411 2.343 - 4TET C67 133 2.220 1.984 2.518 - 4TET O7 134 2.265 1.983 2.632 - 4TET C68 135 2.316 1.954 2.412 - 4TET C69 136 2.277 1.972 2.278 - 4TET C70 137 2.371 1.939 2.182 - 4TET C71 138 2.498 1.888 2.203 - 4TET C72 139 2.581 1.825 2.097 - 4TET C73 140 2.720 1.851 2.086 - 4TET C74 141 2.792 1.783 1.991 - 4TET C75 142 2.727 1.698 1.893 - 4TET O8 143 2.804 1.641 1.798 - 4TET C76 144 2.752 1.536 1.715 - 4TET C77 145 2.587 1.683 1.909 - 4TET C78 146 2.517 1.744 2.012 - 4TET C79 147 2.796 1.952 2.176 - 4TET C80 148 2.919 1.912 2.236 - 4TET C81 149 2.992 2.002 2.314 - 4TET C82 150 2.943 2.125 2.342 - 4TET C83 151 2.819 2.163 2.291 - 4TET C84 152 2.747 2.076 2.206 - 4TET C85 153 2.790 2.312 2.322 - 4TET N4 154 2.659 2.326 2.381 - 4TET C86 155 2.783 2.397 2.199 - 4TET C87 156 2.533 1.869 2.340 - 4TET C88 157 2.449 1.907 2.442 - 4TET H58 158 2.176 2.010 2.262 - 4TET H59 159 2.343 1.953 2.078 - 4TET H60 160 2.893 1.813 1.967 - 4TET H61 161 2.717 1.456 1.781 - 4TET H62 162 2.828 1.493 1.648 - 4TET H63 163 2.660 1.569 1.666 - 4TET H64 164 2.539 1.616 1.837 - 4TET H65 165 2.413 1.716 2.031 - 4TET H66 166 2.965 1.815 2.223 - 4TET H67 167 3.086 1.977 2.364 - 4TET H68 168 3.000 2.186 2.411 - 4TET H69 169 2.655 2.122 2.173 - 4TET H70 170 2.863 2.355 2.389 - 4TET H71 171 2.577 2.297 2.327 - 4TET H72 172 2.752 2.498 2.228 - 4TET H73 173 2.716 2.358 2.123 - 4TET H74 174 2.884 2.409 2.158 - 4TET H75 175 2.634 1.837 2.366 - 4TET H76 176 2.485 1.888 2.542 - 5CAP C89 177 2.070 2.324 1.509 - 5CAP O9 178 1.944 2.327 1.568 - 5CAP H77 179 2.131 2.409 1.539 - 5CAP H78 180 2.061 2.317 1.399 - 5CAP H79 181 2.125 2.237 1.544 - 6CAP C90 182 2.526 2.436 2.778 - 6CAP C91 183 2.469 2.325 2.689 - 6CAP C92 184 2.317 2.351 2.687 - 6CAP C93 185 2.499 2.185 2.752 - 6CAP O10 186 2.507 2.337 2.552 - 6CAP C94 187 2.639 2.318 2.516 - 6CAP O11 188 2.729 2.277 2.589 - 6CAP H80 189 2.522 2.412 2.884 - 6CAP H81 190 2.483 2.536 2.770 - 6CAP H82 191 2.635 2.441 2.767 - 6CAP H83 192 2.286 2.371 2.790 - 6CAP H84 193 2.264 2.268 2.640 - 6CAP H85 194 2.292 2.440 2.627 - 6CAP H86 195 2.432 2.174 2.838 - 6CAP H87 196 2.486 2.104 2.681 - 6CAP H88 197 2.603 2.185 2.788 - 4.32536 4.32536 4.32536 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84000.0 - 197 - 1TET C1 1 1.926 2.398 1.731 - 1TET O1 2 2.013 2.431 1.815 - 1TET C2 3 1.790 2.388 1.782 - 1TET C3 4 1.703 2.309 1.712 - 1TET C4 5 1.575 2.288 1.751 - 1TET C5 6 1.527 2.339 1.876 - 1TET C6 7 1.387 2.333 1.907 - 1TET C7 8 1.330 2.308 2.035 - 1TET C8 9 1.191 2.327 2.058 - 1TET C9 10 1.107 2.360 1.952 - 1TET O2 11 0.979 2.376 1.993 - 1TET C10 12 0.875 2.391 1.897 - 1TET C11 13 1.157 2.376 1.820 - 1TET C12 14 1.294 2.362 1.801 - 1TET C13 15 1.413 2.269 2.143 - 1TET C14 16 1.395 2.329 2.268 - 1TET C15 17 1.474 2.296 2.379 - 1TET C16 18 1.582 2.208 2.369 - 1TET C17 19 1.591 2.133 2.245 - 1TET C18 20 1.516 2.168 2.135 - 1TET C19 21 1.703 2.034 2.227 - 1TET N1 22 1.792 2.075 2.114 - 1TET C20 23 1.639 1.898 2.228 - 1TET C21 24 1.620 2.418 1.950 - 1TET C22 25 1.749 2.442 1.902 - 1TET H1 26 1.724 2.266 1.614 - 1TET H2 27 1.513 2.220 1.694 - 1TET H3 28 1.150 2.299 2.153 - 1TET H4 29 0.901 2.472 1.829 - 1TET H5 30 0.778 2.401 1.949 - 1TET H6 31 0.864 2.300 1.839 - 1TET H7 32 1.088 2.386 1.736 - 1TET H8 33 1.345 2.365 1.705 - 1TET H9 34 1.314 2.399 2.291 - 1TET H10 35 1.461 2.344 2.476 - 1TET H11 36 1.648 2.180 2.450 - 1TET H12 37 1.524 2.122 2.037 - 1TET H13 38 1.766 2.042 2.317 - 1TET H14 39 1.743 2.095 2.027 - 1TET H15 40 1.721 1.825 2.222 - 1TET H16 41 1.573 1.881 2.143 - 1TET H17 42 1.595 1.870 2.324 - 1TET H18 43 1.577 2.460 2.041 - 1TET H19 44 1.818 2.504 1.959 - 2TET C23 45 1.920 2.021 2.096 - 2TET O3 46 1.970 1.972 2.198 - 2TET C24 47 1.978 2.014 1.959 - 2TET C25 48 1.918 2.064 1.842 - 2TET C26 49 1.985 2.047 1.718 - 2TET C27 50 2.113 1.990 1.708 - 2TET C28 51 2.178 1.979 1.578 - 2TET C29 52 2.315 2.004 1.555 - 2TET C30 53 2.366 2.006 1.419 - 2TET C31 54 2.288 1.977 1.305 - 2TET O4 55 2.352 1.982 1.183 - 2TET C32 56 2.277 1.927 1.076 - 2TET C33 57 2.151 1.952 1.329 - 2TET C34 58 2.102 1.955 1.462 - 2TET C35 59 2.413 2.044 1.658 - 2TET C36 60 2.536 1.982 1.655 - 2TET C37 61 2.634 2.033 1.742 - 2TET C38 62 2.617 2.143 1.825 - 2TET C39 63 2.489 2.201 1.833 - 2TET C40 64 2.389 2.150 1.745 - 2TET C41 65 2.459 2.315 1.927 - 2TET N2 66 2.342 2.279 2.004 - 2TET C42 67 2.430 2.450 1.855 - 2TET C43 68 2.172 1.942 1.825 - 2TET C44 69 2.108 1.952 1.951 - 2TET H20 70 1.824 2.116 1.845 - 2TET H21 71 1.926 2.072 1.631 - 2TET H22 72 2.466 2.035 1.390 - 2TET H23 73 2.346 1.907 0.991 - 2TET H24 74 2.204 2.001 1.040 - 2TET H25 75 2.232 1.832 1.105 - 2TET H26 76 2.083 1.924 1.249 - 2TET H27 77 1.994 1.935 1.469 - 2TET H28 78 2.562 1.903 1.584 - 2TET H29 79 2.718 1.965 1.749 - 2TET H30 80 2.700 2.179 1.885 - 2TET H31 81 2.294 2.204 1.746 - 2TET H32 82 2.551 2.324 1.986 - 2TET H33 83 2.252 2.297 1.957 - 2TET H34 84 2.333 2.445 1.806 - 2TET H35 85 2.507 2.475 1.781 - 2TET H36 86 2.417 2.536 1.920 - 2TET H37 87 2.269 1.896 1.814 - 2TET H38 88 2.155 1.915 2.042 - 3TET C45 89 2.339 2.290 2.148 - 3TET O5 90 2.446 2.275 2.204 - 3TET C46 91 2.218 2.325 2.218 - 3TET C47 92 2.098 2.313 2.151 - 3TET C48 93 1.979 2.361 2.211 - 3TET C49 94 1.985 2.419 2.342 - 3TET C50 95 1.860 2.478 2.392 - 3TET C51 96 1.813 2.460 2.528 - 3TET C52 97 1.693 2.529 2.570 - 3TET C53 98 1.619 2.606 2.489 - 3TET O6 99 1.496 2.650 2.537 - 3TET C54 100 1.400 2.694 2.448 - 3TET C55 101 1.662 2.633 2.359 - 3TET C56 102 1.779 2.567 2.311 - 3TET C57 103 1.874 2.381 2.630 - 3TET C58 104 1.886 2.426 2.763 - 3TET C59 105 1.947 2.351 2.859 - 3TET C60 106 1.995 2.223 2.823 - 3TET C61 107 1.981 2.172 2.692 - 3TET C62 108 1.914 2.255 2.598 - 3TET C63 109 2.028 2.029 2.655 - 3TET N3 110 2.137 2.037 2.565 - 3TET C64 111 1.913 1.951 2.595 - 3TET C65 112 2.107 2.431 2.410 - 3TET C66 113 2.221 2.383 2.345 - 3TET H39 114 2.078 2.272 2.052 - 3TET H40 115 1.890 2.352 2.150 - 3TET H41 116 1.648 2.498 2.663 - 3TET H42 117 1.303 2.704 2.496 - 3TET H43 118 1.385 2.625 2.365 - 3TET H44 119 1.425 2.789 2.399 - 3TET H45 120 1.616 2.700 2.287 - 3TET H46 121 1.801 2.581 2.206 - 3TET H47 122 1.855 2.528 2.788 - 3TET H48 123 1.950 2.378 2.964 - 3TET H49 124 2.041 2.166 2.902 - 3TET H50 125 1.893 2.217 2.499 - 3TET H51 126 2.056 1.979 2.748 - 3TET H52 127 2.111 2.053 2.468 - 3TET H53 128 1.856 1.990 2.510 - 3TET H54 129 1.835 1.944 2.671 - 3TET H55 130 1.950 1.852 2.564 - 3TET H56 131 2.113 2.472 2.510 - 3TET H57 132 2.319 2.392 2.390 - 4TET C67 133 2.257 1.978 2.575 - 4TET O7 134 2.294 1.945 2.688 - 4TET C68 135 2.337 1.934 2.457 - 4TET C69 136 2.319 1.989 2.326 - 4TET C70 137 2.392 1.941 2.213 - 4TET C71 138 2.488 1.846 2.232 - 4TET C72 139 2.553 1.782 2.117 - 4TET C73 140 2.690 1.791 2.085 - 4TET C74 141 2.742 1.731 1.969 - 4TET C75 142 2.666 1.664 1.878 - 4TET O8 143 2.722 1.608 1.768 - 4TET C76 144 2.643 1.535 1.674 - 4TET C77 145 2.529 1.660 1.910 - 4TET C78 146 2.476 1.710 2.024 - 4TET C79 147 2.784 1.867 2.167 - 4TET C80 148 2.913 1.815 2.193 - 4TET C81 149 3.008 1.891 2.262 - 4TET C82 150 2.977 2.022 2.311 - 4TET C83 151 2.849 2.078 2.281 - 4TET C84 152 2.756 2.002 2.207 - 4TET C85 153 2.820 2.220 2.316 - 4TET N4 154 2.686 2.236 2.375 - 4TET C86 155 2.831 2.305 2.188 - 4TET C87 156 2.516 1.802 2.360 - 4TET C88 157 2.445 1.844 2.471 - 4TET H58 158 2.240 2.061 2.303 - 4TET H59 159 2.377 1.981 2.114 - 4TET H60 160 2.845 1.746 1.938 - 4TET H61 161 2.712 1.507 1.593 - 4TET H62 162 2.559 1.588 1.627 - 4TET H63 163 2.609 1.446 1.725 - 4TET H64 164 2.459 1.592 1.861 - 4TET H65 165 2.371 1.695 2.042 - 4TET H66 166 2.947 1.717 2.163 - 4TET H67 167 3.109 1.858 2.279 - 4TET H68 168 3.046 2.074 2.377 - 4TET H69 169 2.667 2.053 2.172 - 4TET H70 170 2.895 2.257 2.386 - 4TET H71 171 2.608 2.246 2.310 - 4TET H72 172 2.762 2.280 2.107 - 4TET H73 173 2.931 2.303 2.144 - 4TET H74 174 2.812 2.410 2.209 - 4TET H75 175 2.597 1.730 2.364 - 4TET H76 176 2.465 1.796 2.566 - 5CAP C89 177 2.084 2.394 1.564 - 5CAP O9 178 1.957 2.352 1.608 - 5CAP H77 179 2.169 2.357 1.622 - 5CAP H78 180 2.090 2.503 1.570 - 5CAP H79 181 2.103 2.362 1.462 - 6CAP C90 182 2.493 2.219 2.767 - 6CAP C91 183 2.487 2.336 2.666 - 6CAP C92 184 2.579 2.447 2.725 - 6CAP C93 185 2.344 2.385 2.666 - 6CAP O10 186 2.519 2.297 2.533 - 6CAP C94 187 2.644 2.249 2.503 - 6CAP O11 188 2.732 2.221 2.587 - 6CAP H80 189 2.595 2.202 2.803 - 6CAP H81 190 2.470 2.123 2.723 - 6CAP H82 191 2.435 2.233 2.859 - 6CAP H83 192 2.686 2.425 2.720 - 6CAP H84 193 2.556 2.463 2.830 - 6CAP H85 194 2.569 2.547 2.683 - 6CAP H86 195 2.341 2.480 2.611 - 6CAP H87 196 2.281 2.316 2.609 - 6CAP H88 197 2.303 2.394 2.768 - 4.33833 4.33833 4.33833 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102000.0 - 197 - 1TET C1 1 1.959 2.493 1.818 - 1TET O1 2 2.033 2.400 1.784 - 1TET C2 3 1.819 2.463 1.824 - 1TET C3 4 1.755 2.362 1.746 - 1TET C4 5 1.617 2.335 1.763 - 1TET C5 6 1.542 2.402 1.857 - 1TET C6 7 1.396 2.380 1.859 - 1TET C7 8 1.329 2.333 1.970 - 1TET C8 9 1.188 2.321 1.961 - 1TET C9 10 1.118 2.348 1.846 - 1TET O2 11 0.981 2.347 1.865 - 1TET C10 12 0.897 2.306 1.753 - 1TET C11 13 1.187 2.390 1.732 - 1TET C12 14 1.324 2.404 1.733 - 1TET C13 15 1.402 2.313 2.095 - 1TET C14 16 1.364 2.387 2.212 - 1TET C15 17 1.434 2.366 2.333 - 1TET C16 18 1.534 2.269 2.343 - 1TET C17 19 1.568 2.191 2.235 - 1TET C18 20 1.506 2.220 2.108 - 1TET C19 21 1.681 2.087 2.254 - 1TET N1 22 1.769 2.090 2.135 - 1TET C20 23 1.623 1.948 2.275 - 1TET C21 24 1.609 2.503 1.930 - 1TET C22 25 1.742 2.539 1.913 - 1TET H1 26 1.811 2.303 1.674 - 1TET H2 27 1.584 2.252 1.701 - 1TET H3 28 1.127 2.294 2.046 - 1TET H4 29 0.936 2.215 1.707 - 1TET H5 30 0.877 2.387 1.682 - 1TET H6 31 0.796 2.288 1.792 - 1TET H7 32 1.138 2.407 1.638 - 1TET H8 33 1.374 2.443 1.645 - 1TET H9 34 1.286 2.461 2.204 - 1TET H10 35 1.414 2.416 2.426 - 1TET H11 36 1.589 2.269 2.437 - 1TET H12 37 1.529 2.161 2.020 - 1TET H13 38 1.742 2.112 2.341 - 1TET H14 39 1.729 2.125 2.048 - 1TET H15 40 1.553 1.952 2.360 - 1TET H16 41 1.696 1.874 2.308 - 1TET H17 42 1.566 1.920 2.187 - 1TET H18 43 1.545 2.551 2.004 - 1TET H19 44 1.775 2.620 1.976 - 2TET C23 45 1.893 2.026 2.118 - 2TET O3 46 1.955 1.977 2.208 - 2TET C24 47 1.954 2.017 1.982 - 2TET C25 48 1.891 2.080 1.871 - 2TET C26 49 1.951 2.058 1.743 - 2TET C27 50 2.058 1.971 1.727 - 2TET C28 51 2.119 1.941 1.593 - 2TET C29 52 2.259 1.950 1.566 - 2TET C30 53 2.302 1.910 1.437 - 2TET C31 54 2.220 1.857 1.338 - 2TET O4 55 2.273 1.820 1.217 - 2TET C32 56 2.191 1.781 1.104 - 2TET C33 57 2.081 1.851 1.368 - 2TET C34 58 2.033 1.894 1.495 - 2TET C35 59 2.360 2.001 1.665 - 2TET C36 60 2.478 1.934 1.676 - 2TET C37 61 2.579 1.990 1.753 - 2TET C38 62 2.559 2.112 1.820 - 2TET C39 63 2.436 2.174 1.821 - 2TET C40 64 2.334 2.123 1.742 - 2TET C41 65 2.426 2.309 1.894 - 2TET N2 66 2.307 2.300 1.980 - 2TET C42 67 2.414 2.418 1.793 - 2TET C43 68 2.118 1.911 1.836 - 2TET C44 69 2.069 1.936 1.964 - 2TET H20 70 1.798 2.133 1.889 - 2TET H21 71 1.915 2.103 1.651 - 2TET H22 72 2.409 1.918 1.415 - 2TET H23 73 2.123 1.699 1.135 - 2TET H24 74 2.253 1.744 1.022 - 2TET H25 75 2.139 1.872 1.074 - 2TET H26 76 2.015 1.814 1.290 - 2TET H27 77 1.926 1.899 1.509 - 2TET H28 78 2.501 1.841 1.626 - 2TET H29 79 2.680 1.952 1.766 - 2TET H30 80 2.641 2.154 1.878 - 2TET H31 81 2.240 2.174 1.730 - 2TET H32 82 2.520 2.329 1.947 - 2TET H33 83 2.215 2.316 1.939 - 2TET H34 84 2.424 2.517 1.839 - 2TET H35 85 2.319 2.404 1.741 - 2TET H36 86 2.480 2.406 1.708 - 2TET H37 87 2.200 1.840 1.827 - 2TET H38 88 2.115 1.884 2.047 - 3TET C45 89 2.314 2.284 2.116 - 3TET O5 90 2.416 2.270 2.179 - 3TET C46 91 2.197 2.311 2.194 - 3TET C47 92 2.071 2.324 2.133 - 3TET C48 93 1.963 2.361 2.214 - 3TET C49 94 1.976 2.393 2.351 - 3TET C50 95 1.857 2.445 2.420 - 3TET C51 96 1.822 2.405 2.554 - 3TET C52 97 1.704 2.453 2.610 - 3TET C53 98 1.638 2.559 2.545 - 3TET O6 99 1.531 2.623 2.602 - 3TET C54 100 1.524 2.766 2.589 - 3TET C55 101 1.672 2.601 2.417 - 3TET C56 102 1.784 2.545 2.359 - 3TET C57 103 1.887 2.295 2.633 - 3TET C58 104 1.897 2.305 2.774 - 3TET C59 105 1.958 2.208 2.854 - 3TET C60 106 2.002 2.091 2.787 - 3TET C61 107 1.987 2.073 2.648 - 3TET C62 108 1.925 2.180 2.570 - 3TET C63 109 2.036 1.947 2.579 - 3TET N3 110 2.128 1.980 2.470 - 3TET C64 111 1.916 1.859 2.531 - 3TET C65 112 2.098 2.382 2.409 - 3TET C66 113 2.209 2.349 2.332 - 3TET H39 114 2.045 2.285 2.034 - 3TET H40 115 1.867 2.374 2.166 - 3TET H41 116 1.670 2.418 2.707 - 3TET H42 117 1.618 2.814 2.620 - 3TET H43 118 1.454 2.804 2.664 - 3TET H44 119 1.483 2.807 2.496 - 3TET H45 120 1.618 2.672 2.356 - 3TET H46 121 1.802 2.581 2.258 - 3TET H47 122 1.870 2.393 2.832 - 3TET H48 123 1.969 2.217 2.961 - 3TET H49 124 2.052 2.009 2.838 - 3TET H50 125 1.926 2.168 2.463 - 3TET H51 126 2.093 1.882 2.646 - 3TET H52 127 2.091 1.985 2.375 - 3TET H53 128 1.846 1.928 2.484 - 3TET H54 129 1.860 1.811 2.613 - 3TET H55 130 1.942 1.783 2.457 - 3TET H56 131 2.117 2.394 2.515 - 3TET H57 132 2.305 2.354 2.383 - 4TET C67 133 2.265 1.981 2.488 - 4TET O7 134 2.309 1.984 2.603 - 4TET C68 135 2.359 1.959 2.377 - 4TET C69 136 2.318 1.966 2.242 - 4TET C70 137 2.402 1.920 2.141 - 4TET C71 138 2.529 1.879 2.168 - 4TET C72 139 2.615 1.822 2.060 - 4TET C73 140 2.751 1.854 2.040 - 4TET C74 141 2.818 1.781 1.939 - 4TET C75 142 2.757 1.678 1.862 - 4TET O8 143 2.823 1.601 1.770 - 4TET C76 144 2.808 1.458 1.799 - 4TET C77 145 2.621 1.661 1.873 - 4TET C78 146 2.553 1.730 1.974 - 4TET C79 147 2.827 1.953 2.115 - 4TET C80 148 2.951 1.922 2.168 - 4TET C81 149 3.017 2.002 2.262 - 4TET C82 150 2.953 2.125 2.295 - 4TET C83 151 2.830 2.162 2.247 - 4TET C84 152 2.766 2.075 2.159 - 4TET C85 153 2.767 2.294 2.284 - 4TET N4 154 2.638 2.279 2.358 - 4TET C86 155 2.739 2.372 2.157 - 4TET C87 156 2.573 1.879 2.303 - 4TET C88 157 2.491 1.921 2.404 - 4TET H58 158 2.227 2.016 2.211 - 4TET H59 159 2.371 1.925 2.037 - 4TET H60 160 2.922 1.803 1.914 - 4TET H61 161 2.780 1.437 1.902 - 4TET H62 162 2.907 1.413 1.783 - 4TET H63 163 2.741 1.414 1.725 - 4TET H64 164 2.563 1.587 1.818 - 4TET H65 165 2.453 1.698 2.002 - 4TET H66 166 2.989 1.824 2.141 - 4TET H67 167 3.113 1.971 2.300 - 4TET H68 168 3.009 2.190 2.361 - 4TET H69 169 2.674 2.105 2.108 - 4TET H70 170 2.842 2.346 2.343 - 4TET H71 171 2.553 2.273 2.300 - 4TET H72 172 2.826 2.374 2.090 - 4TET H73 173 2.716 2.475 2.187 - 4TET H74 174 2.657 2.322 2.105 - 4TET H75 175 2.672 1.843 2.331 - 4TET H76 176 2.528 1.905 2.504 - 5CAP C89 177 2.131 2.623 1.908 - 5CAP O9 178 1.994 2.615 1.866 - 5CAP H77 179 2.176 2.719 1.932 - 5CAP H78 180 2.201 2.589 1.830 - 5CAP H79 181 2.142 2.568 2.001 - 6CAP C90 182 2.539 2.207 2.773 - 6CAP C91 183 2.477 2.316 2.681 - 6CAP C92 184 2.545 2.443 2.725 - 6CAP C93 185 2.332 2.318 2.709 - 6CAP O10 186 2.498 2.278 2.542 - 6CAP C94 187 2.630 2.275 2.494 - 6CAP O11 188 2.736 2.285 2.555 - 6CAP H80 189 2.513 2.106 2.739 - 6CAP H81 190 2.509 2.214 2.877 - 6CAP H82 191 2.648 2.200 2.762 - 6CAP H83 192 2.654 2.431 2.720 - 6CAP H84 193 2.503 2.475 2.819 - 6CAP H85 194 2.527 2.533 2.666 - 6CAP H86 195 2.287 2.411 2.672 - 6CAP H87 196 2.292 2.231 2.658 - 6CAP H88 197 2.305 2.315 2.815 - 4.32742 4.32742 4.32742 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110000.0 - 197 - 1TET C1 1 1.976 2.496 1.830 - 1TET O1 2 2.039 2.396 1.795 - 1TET C2 3 1.832 2.482 1.822 - 1TET C3 4 1.775 2.383 1.729 - 1TET C4 5 1.639 2.355 1.742 - 1TET C5 6 1.553 2.416 1.839 - 1TET C6 7 1.409 2.377 1.841 - 1TET C7 8 1.338 2.347 1.960 - 1TET C8 9 1.198 2.313 1.950 - 1TET C9 10 1.134 2.314 1.827 - 1TET O2 11 1.000 2.295 1.811 - 1TET C10 12 0.926 2.207 1.902 - 1TET C11 13 1.205 2.339 1.708 - 1TET C12 14 1.343 2.357 1.718 - 1TET C13 15 1.408 2.323 2.085 - 1TET C14 16 1.383 2.402 2.197 - 1TET C15 17 1.442 2.382 2.322 - 1TET C16 18 1.538 2.282 2.332 - 1TET C17 19 1.573 2.201 2.221 - 1TET C18 20 1.507 2.224 2.100 - 1TET C19 21 1.679 2.095 2.240 - 1TET N1 22 1.752 2.071 2.120 - 1TET C20 23 1.618 1.960 2.274 - 1TET C21 24 1.605 2.517 1.922 - 1TET C22 25 1.747 2.547 1.911 - 1TET H1 26 1.839 2.331 1.659 - 1TET H2 27 1.595 2.279 1.677 - 1TET H3 28 1.139 2.295 2.039 - 1TET H4 29 0.939 2.104 1.867 - 1TET H5 30 0.821 2.234 1.903 - 1TET H6 31 0.963 2.209 2.005 - 1TET H7 32 1.159 2.327 1.611 - 1TET H8 33 1.391 2.376 1.622 - 1TET H9 34 1.314 2.486 2.205 - 1TET H10 35 1.420 2.450 2.404 - 1TET H11 36 1.578 2.271 2.432 - 1TET H12 37 1.513 2.156 2.016 - 1TET H13 38 1.743 2.129 2.323 - 1TET H14 39 1.717 2.107 2.031 - 1TET H15 40 1.550 1.977 2.359 - 1TET H16 41 1.702 1.895 2.302 - 1TET H17 42 1.556 1.930 2.190 - 1TET H18 43 1.540 2.574 1.988 - 1TET H19 44 1.787 2.630 1.967 - 2TET C23 45 1.884 2.036 2.116 - 2TET O3 46 1.952 2.013 2.221 - 2TET C24 47 1.948 2.023 1.984 - 2TET C25 48 1.889 2.084 1.868 - 2TET C26 49 1.943 2.068 1.743 - 2TET C27 50 2.056 1.988 1.720 - 2TET C28 51 2.100 1.950 1.580 - 2TET C29 52 2.232 1.950 1.541 - 2TET C30 53 2.267 1.902 1.411 - 2TET C31 54 2.177 1.854 1.324 - 2TET O4 55 2.203 1.811 1.197 - 2TET C32 56 2.337 1.798 1.148 - 2TET C33 57 2.043 1.864 1.356 - 2TET C34 58 2.006 1.908 1.486 - 2TET C35 59 2.343 1.990 1.627 - 2TET C36 60 2.460 1.912 1.636 - 2TET C37 61 2.560 1.946 1.719 - 2TET C38 62 2.549 2.050 1.803 - 2TET C39 63 2.444 2.141 1.800 - 2TET C40 64 2.340 2.106 1.711 - 2TET C41 65 2.445 2.275 1.871 - 2TET N2 66 2.324 2.282 1.957 - 2TET C42 67 2.446 2.379 1.763 - 2TET C43 68 2.118 1.936 1.836 - 2TET C44 69 2.065 1.953 1.969 - 2TET H20 70 1.800 2.147 1.875 - 2TET H21 71 1.897 2.120 1.659 - 2TET H22 72 2.369 1.873 1.388 - 2TET H23 73 2.393 1.892 1.142 - 2TET H24 74 2.326 1.761 1.046 - 2TET H25 75 2.387 1.724 1.211 - 2TET H26 76 1.962 1.836 1.289 - 2TET H27 77 1.907 1.912 1.529 - 2TET H28 78 2.470 1.830 1.564 - 2TET H29 79 2.647 1.884 1.731 - 2TET H30 80 2.630 2.067 1.873 - 2TET H31 81 2.258 2.177 1.703 - 2TET H32 82 2.539 2.274 1.927 - 2TET H33 83 2.237 2.303 1.908 - 2TET H34 84 2.472 2.484 1.779 - 2TET H35 85 2.352 2.386 1.707 - 2TET H36 86 2.509 2.349 1.678 - 2TET H37 87 2.211 1.883 1.815 - 2TET H38 88 2.122 1.909 2.051 - 3TET C45 89 2.330 2.290 2.095 - 3TET O5 90 2.435 2.311 2.155 - 3TET C46 91 2.208 2.324 2.175 - 3TET C47 92 2.078 2.322 2.119 - 3TET C48 93 1.968 2.376 2.185 - 3TET C49 94 1.981 2.424 2.321 - 3TET C50 95 1.868 2.476 2.397 - 3TET C51 96 1.828 2.441 2.528 - 3TET C52 97 1.713 2.500 2.588 - 3TET C53 98 1.621 2.582 2.519 - 3TET O6 99 1.509 2.640 2.580 - 3TET C54 100 1.518 2.672 2.717 - 3TET C55 101 1.658 2.611 2.385 - 3TET C56 102 1.774 2.558 2.328 - 3TET C57 103 1.897 2.351 2.620 - 3TET C58 104 1.919 2.384 2.757 - 3TET C59 105 1.979 2.290 2.844 - 3TET C60 106 2.010 2.159 2.802 - 3TET C61 107 1.983 2.120 2.660 - 3TET C62 108 1.935 2.226 2.572 - 3TET C63 109 2.018 1.983 2.605 - 3TET N3 110 2.124 2.003 2.506 - 3TET C64 111 1.897 1.909 2.551 - 3TET C65 112 2.111 2.417 2.382 - 3TET C66 113 2.219 2.371 2.311 - 3TET H39 114 2.061 2.294 2.015 - 3TET H40 115 1.869 2.383 2.139 - 3TET H41 116 1.685 2.478 2.691 - 3TET H42 117 1.509 2.578 2.774 - 3TET H43 118 1.434 2.735 2.749 - 3TET H44 119 1.613 2.725 2.731 - 3TET H45 120 1.601 2.677 2.320 - 3TET H46 121 1.788 2.590 2.226 - 3TET H47 122 1.892 2.484 2.790 - 3TET H48 123 1.997 2.320 2.947 - 3TET H49 124 2.056 2.089 2.871 - 3TET H50 125 1.929 2.209 2.465 - 3TET H51 126 2.054 1.923 2.689 - 3TET H52 127 2.101 2.027 2.410 - 3TET H53 128 1.913 1.804 2.524 - 3TET H54 129 1.858 1.955 2.461 - 3TET H55 130 1.811 1.912 2.620 - 3TET H56 131 2.122 2.450 2.484 - 3TET H57 132 2.320 2.360 2.351 - 4TET C67 133 2.252 1.953 2.528 - 4TET O7 134 2.273 1.913 2.644 - 4TET C68 135 2.339 1.927 2.417 - 4TET C69 136 2.310 1.971 2.287 - 4TET C70 137 2.390 1.938 2.178 - 4TET C71 138 2.499 1.850 2.191 - 4TET C72 139 2.580 1.809 2.080 - 4TET C73 140 2.715 1.834 2.073 - 4TET C74 141 2.788 1.782 1.973 - 4TET C75 142 2.738 1.684 1.883 - 4TET O8 143 2.838 1.644 1.790 - 4TET C76 144 2.805 1.530 1.707 - 4TET C77 145 2.600 1.652 1.888 - 4TET C78 146 2.521 1.715 1.989 - 4TET C79 147 2.787 1.935 2.166 - 4TET C80 148 2.890 1.891 2.255 - 4TET C81 149 2.960 1.976 2.333 - 4TET C82 150 2.924 2.111 2.336 - 4TET C83 151 2.818 2.160 2.257 - 4TET C84 152 2.753 2.071 2.168 - 4TET C85 153 2.779 2.299 2.276 - 4TET N4 154 2.656 2.309 2.345 - 4TET C86 155 2.782 2.368 2.137 - 4TET C87 156 2.529 1.809 2.319 - 4TET C88 157 2.453 1.846 2.429 - 4TET H58 158 2.216 2.023 2.271 - 4TET H59 159 2.370 1.966 2.075 - 4TET H60 160 2.895 1.801 1.965 - 4TET H61 161 2.726 1.553 1.634 - 4TET H62 162 2.770 1.447 1.768 - 4TET H63 163 2.895 1.510 1.648 - 4TET H64 164 2.552 1.596 1.809 - 4TET H65 165 2.416 1.689 1.992 - 4TET H66 166 2.914 1.786 2.256 - 4TET H67 167 3.042 1.939 2.394 - 4TET H68 168 2.974 2.176 2.407 - 4TET H69 169 2.670 2.108 2.109 - 4TET H70 170 2.853 2.356 2.334 - 4TET H71 171 2.567 2.305 2.295 - 4TET H72 172 2.785 2.475 2.158 - 4TET H73 173 2.706 2.339 2.065 - 4TET H74 174 2.875 2.335 2.089 - 4TET H75 175 2.609 1.737 2.336 - 4TET H76 176 2.477 1.805 2.527 - 5CAP C89 177 2.168 2.618 1.884 - 5CAP O9 178 2.025 2.611 1.883 - 5CAP H77 179 2.206 2.708 1.934 - 5CAP H78 180 2.203 2.608 1.781 - 5CAP H79 181 2.203 2.529 1.937 - 6CAP C90 182 2.495 2.174 2.704 - 6CAP C91 183 2.470 2.319 2.661 - 6CAP C92 184 2.526 2.417 2.761 - 6CAP C93 185 2.311 2.337 2.654 - 6CAP O10 186 2.508 2.342 2.523 - 6CAP C94 187 2.640 2.315 2.479 - 6CAP O11 188 2.734 2.298 2.553 - 6CAP H80 189 2.426 2.155 2.787 - 6CAP H81 190 2.600 2.172 2.732 - 6CAP H82 191 2.486 2.100 2.625 - 6CAP H83 192 2.633 2.403 2.779 - 6CAP H84 193 2.470 2.413 2.855 - 6CAP H85 194 2.506 2.521 2.733 - 6CAP H86 195 2.266 2.273 2.577 - 6CAP H87 196 2.261 2.319 2.749 - 6CAP H88 197 2.297 2.442 2.629 - 4.33260 4.33260 4.33260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128000.0 - 197 - 1TET C1 1 1.594 2.819 1.717 - 1TET O1 2 1.709 2.839 1.758 - 1TET C2 3 1.520 2.698 1.754 - 1TET C3 4 1.590 2.582 1.799 - 1TET C4 5 1.530 2.457 1.819 - 1TET C5 6 1.393 2.443 1.801 - 1TET C6 7 1.321 2.314 1.821 - 1TET C7 8 1.341 2.231 1.937 - 1TET C8 9 1.271 2.108 1.942 - 1TET C9 10 1.180 2.070 1.847 - 1TET O2 11 1.118 1.951 1.869 - 1TET C10 12 1.060 1.884 1.757 - 1TET C11 13 1.165 2.154 1.737 - 1TET C12 14 1.236 2.272 1.716 - 1TET C13 15 1.438 2.256 2.045 - 1TET C14 16 1.443 2.383 2.106 - 1TET C15 17 1.539 2.405 2.207 - 1TET C16 18 1.623 2.302 2.250 - 1TET C17 19 1.626 2.181 2.186 - 1TET C18 20 1.529 2.162 2.080 - 1TET C19 21 1.728 2.079 2.214 - 1TET N1 22 1.807 2.065 2.089 - 1TET C20 23 1.671 1.945 2.266 - 1TET C21 24 1.323 2.557 1.762 - 1TET C22 25 1.381 2.682 1.743 - 1TET H1 26 1.696 2.588 1.818 - 1TET H2 27 1.583 2.366 1.844 - 1TET H3 28 1.287 2.036 2.020 - 1TET H4 29 0.970 1.941 1.730 - 1TET H5 30 1.035 1.779 1.775 - 1TET H6 31 1.132 1.888 1.674 - 1TET H7 32 1.082 2.132 1.671 - 1TET H8 33 1.224 2.328 1.624 - 1TET H9 34 1.374 2.462 2.080 - 1TET H10 35 1.551 2.499 2.259 - 1TET H11 36 1.694 2.324 2.329 - 1TET H12 37 1.531 2.068 2.026 - 1TET H13 38 1.799 2.106 2.293 - 1TET H14 39 1.754 2.058 2.002 - 1TET H15 40 1.753 1.885 2.307 - 1TET H16 41 1.618 1.884 2.192 - 1TET H17 42 1.601 1.959 2.350 - 1TET H18 43 1.215 2.546 1.752 - 1TET H19 44 1.322 2.766 1.707 - 2TET C23 45 1.924 1.992 2.082 - 2TET O3 46 1.985 1.944 2.181 - 2TET C24 47 1.991 1.985 1.945 - 2TET C25 48 1.943 2.059 1.834 - 2TET C26 49 2.006 2.052 1.711 - 2TET C27 50 2.113 1.967 1.688 - 2TET C28 51 2.169 1.954 1.550 - 2TET C29 52 2.305 1.969 1.520 - 2TET C30 53 2.341 1.973 1.381 - 2TET C31 54 2.258 1.960 1.277 - 2TET O4 55 2.306 1.963 1.151 - 2TET C32 56 2.244 1.884 1.047 - 2TET C33 57 2.121 1.950 1.314 - 2TET C34 58 2.076 1.939 1.446 - 2TET C35 59 2.400 1.998 1.623 - 2TET C36 60 2.493 1.896 1.643 - 2TET C37 61 2.586 1.903 1.748 - 2TET C38 62 2.579 2.012 1.836 - 2TET C39 63 2.491 2.117 1.815 - 2TET C40 64 2.409 2.114 1.702 - 2TET C41 65 2.501 2.238 1.913 - 2TET N2 66 2.390 2.225 2.006 - 2TET C42 67 2.488 2.377 1.850 - 2TET C43 68 2.163 1.899 1.799 - 2TET C44 69 2.103 1.912 1.923 - 2TET H20 70 1.861 2.129 1.836 - 2TET H21 71 1.959 2.097 1.626 - 2TET H22 72 2.445 2.004 1.372 - 2TET H23 73 2.207 1.786 1.079 - 2TET H24 74 2.323 1.857 0.977 - 2TET H25 75 2.166 1.940 0.997 - 2TET H26 76 2.048 1.938 1.236 - 2TET H27 77 1.969 1.929 1.455 - 2TET H28 78 2.489 1.806 1.583 - 2TET H29 79 2.671 1.837 1.756 - 2TET H30 80 2.650 2.018 1.918 - 2TET H31 81 2.351 2.203 1.678 - 2TET H32 82 2.598 2.228 1.964 - 2TET H33 83 2.299 2.244 1.964 - 2TET H34 84 2.560 2.393 1.770 - 2TET H35 85 2.507 2.453 1.926 - 2TET H36 86 2.387 2.386 1.808 - 2TET H37 87 2.253 1.838 1.790 - 2TET H38 88 2.138 1.853 2.007 - 3TET C45 89 2.394 2.232 2.149 - 3TET O5 90 2.505 2.225 2.198 - 3TET C46 91 2.283 2.296 2.217 - 3TET C47 92 2.161 2.313 2.149 - 3TET C48 93 2.054 2.385 2.211 - 3TET C49 94 2.065 2.432 2.344 - 3TET C50 95 1.955 2.505 2.408 - 3TET C51 96 1.912 2.486 2.541 - 3TET C52 97 1.799 2.559 2.581 - 3TET C53 98 1.738 2.658 2.510 - 3TET O6 99 1.637 2.725 2.572 - 3TET C54 100 1.559 2.811 2.488 - 3TET C55 101 1.781 2.682 2.379 - 3TET C56 102 1.885 2.604 2.326 - 3TET C57 103 1.963 2.380 2.630 - 3TET C58 104 2.014 2.417 2.757 - 3TET C59 105 2.060 2.326 2.856 - 3TET C60 106 2.044 2.195 2.825 - 3TET C61 107 1.993 2.146 2.700 - 3TET C62 108 1.952 2.245 2.604 - 3TET C63 109 2.003 1.997 2.673 - 3TET N3 110 2.103 1.984 2.569 - 3TET C64 111 1.870 1.947 2.619 - 3TET C65 112 2.189 2.406 2.412 - 3TET C66 113 2.293 2.347 2.348 - 3TET H39 114 2.160 2.278 2.047 - 3TET H40 115 1.957 2.393 2.161 - 3TET H41 116 1.772 2.538 2.684 - 3TET H42 117 1.611 2.904 2.463 - 3TET H43 118 1.463 2.837 2.532 - 3TET H44 119 1.534 2.756 2.398 - 3TET H45 120 1.734 2.750 2.310 - 3TET H46 121 1.921 2.610 2.223 - 3TET H47 122 2.027 2.524 2.775 - 3TET H48 123 2.097 2.368 2.948 - 3TET H49 124 2.083 2.128 2.902 - 3TET H50 125 1.923 2.207 2.507 - 3TET H51 126 2.035 1.946 2.766 - 3TET H52 127 2.074 1.986 2.472 - 3TET H53 128 1.845 1.998 2.527 - 3TET H54 129 1.794 1.972 2.695 - 3TET H55 130 1.872 1.838 2.605 - 3TET H56 131 2.197 2.431 2.517 - 3TET H57 132 2.386 2.331 2.402 - 4TET C67 133 2.238 1.969 2.587 - 4TET O7 134 2.281 1.967 2.701 - 4TET C68 135 2.320 1.934 2.476 - 4TET C69 136 2.275 1.953 2.351 - 4TET C70 137 2.349 1.903 2.244 - 4TET C71 138 2.468 1.841 2.258 - 4TET C72 139 2.539 1.785 2.140 - 4TET C73 140 2.684 1.789 2.127 - 4TET C74 141 2.738 1.711 2.025 - 4TET C75 142 2.661 1.632 1.937 - 4TET O8 143 2.727 1.565 1.839 - 4TET C76 144 2.666 1.440 1.795 - 4TET C77 145 2.521 1.634 1.946 - 4TET C78 146 2.461 1.706 2.047 - 4TET C79 147 2.782 1.861 2.220 - 4TET C80 148 2.892 1.791 2.279 - 4TET C81 149 2.975 1.853 2.375 - 4TET C82 150 2.952 1.988 2.402 - 4TET C83 151 2.847 2.061 2.342 - 4TET C84 152 2.761 1.989 2.258 - 4TET C85 153 2.839 2.212 2.364 - 4TET N4 154 2.716 2.231 2.429 - 4TET C86 155 2.832 2.293 2.234 - 4TET C87 156 2.514 1.822 2.390 - 4TET C88 157 2.441 1.869 2.499 - 4TET H58 158 2.188 2.013 2.325 - 4TET H59 159 2.312 1.926 2.145 - 4TET H60 160 2.846 1.701 2.013 - 4TET H61 161 2.610 1.476 1.709 - 4TET H62 162 2.597 1.397 1.868 - 4TET H63 163 2.744 1.369 1.766 - 4TET H64 164 2.458 1.595 1.867 - 4TET H65 165 2.354 1.693 2.059 - 4TET H66 166 2.912 1.690 2.244 - 4TET H67 167 3.057 1.794 2.413 - 4TET H68 168 3.030 2.033 2.463 - 4TET H69 169 2.680 2.041 2.207 - 4TET H70 170 2.926 2.252 2.418 - 4TET H71 171 2.633 2.237 2.372 - 4TET H72 172 2.811 2.398 2.255 - 4TET H73 173 2.753 2.259 2.168 - 4TET H74 174 2.931 2.289 2.186 - 4TET H75 175 2.599 1.759 2.415 - 4TET H76 176 2.477 1.868 2.600 - 5CAP C89 177 1.604 3.030 1.595 - 5CAP O9 178 1.530 2.910 1.631 - 5CAP H77 179 1.709 3.009 1.573 - 5CAP H78 180 1.605 3.103 1.677 - 5CAP H79 181 1.550 3.071 1.510 - 6CAP C90 182 2.598 2.449 2.780 - 6CAP C91 183 2.533 2.318 2.729 - 6CAP C92 184 2.381 2.341 2.719 - 6CAP C93 185 2.559 2.194 2.811 - 6CAP O10 186 2.576 2.301 2.595 - 6CAP C94 187 2.703 2.264 2.561 - 6CAP O11 188 2.800 2.257 2.630 - 6CAP H80 189 2.552 2.481 2.874 - 6CAP H81 190 2.573 2.530 2.711 - 6CAP H82 191 2.705 2.447 2.802 - 6CAP H83 192 2.350 2.428 2.661 - 6CAP H84 193 2.335 2.356 2.817 - 6CAP H85 194 2.335 2.254 2.671 - 6CAP H86 195 2.667 2.177 2.821 - 6CAP H87 196 2.520 2.211 2.912 - 6CAP H88 197 2.512 2.102 2.777 - 4.33234 4.33234 4.33234 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144000.0 - 197 - 1TET C1 1 1.946 2.399 1.722 - 1TET O1 2 2.032 2.402 1.809 - 1TET C2 3 1.801 2.390 1.770 - 1TET C3 4 1.709 2.318 1.689 - 1TET C4 5 1.572 2.313 1.729 - 1TET C5 6 1.524 2.378 1.842 - 1TET C6 7 1.380 2.369 1.866 - 1TET C7 8 1.327 2.340 1.993 - 1TET C8 9 1.185 2.347 2.009 - 1TET C9 10 1.095 2.374 1.902 - 1TET O2 11 0.957 2.376 1.905 - 1TET C10 12 0.895 2.352 2.030 - 1TET C11 13 1.154 2.397 1.776 - 1TET C12 14 1.292 2.397 1.764 - 1TET C13 15 1.413 2.310 2.114 - 1TET C14 16 1.377 2.378 2.234 - 1TET C15 17 1.454 2.363 2.347 - 1TET C16 18 1.561 2.277 2.346 - 1TET C17 19 1.590 2.196 2.230 - 1TET C18 20 1.515 2.218 2.112 - 1TET C19 21 1.681 2.073 2.247 - 1TET N1 22 1.750 2.047 2.120 - 1TET C20 23 1.606 1.943 2.283 - 1TET C21 24 1.611 2.460 1.913 - 1TET C22 25 1.749 2.463 1.886 - 1TET H1 26 1.737 2.259 1.603 - 1TET H2 27 1.504 2.249 1.676 - 1TET H3 28 1.139 2.334 2.107 - 1TET H4 29 0.924 2.251 2.064 - 1TET H5 30 0.787 2.363 2.021 - 1TET H6 31 0.931 2.421 2.108 - 1TET H7 32 1.084 2.409 1.694 - 1TET H8 33 1.328 2.419 1.663 - 1TET H9 34 1.293 2.444 2.240 - 1TET H10 35 1.433 2.419 2.438 - 1TET H11 36 1.622 2.260 2.435 - 1TET H12 37 1.528 2.153 2.027 - 1TET H13 38 1.754 2.094 2.324 - 1TET H14 39 1.702 2.063 2.032 - 1TET H15 40 1.556 1.942 2.380 - 1TET H16 41 1.679 1.861 2.285 - 1TET H17 42 1.532 1.925 2.205 - 1TET H18 43 1.591 2.507 2.008 - 1TET H19 44 1.811 2.512 1.960 - 2TET C23 45 1.886 2.013 2.114 - 2TET O3 46 1.949 2.008 2.222 - 2TET C24 47 1.958 2.012 1.982 - 2TET C25 48 1.904 2.072 1.867 - 2TET C26 49 1.964 2.061 1.742 - 2TET C27 50 2.091 1.995 1.729 - 2TET C28 51 2.161 1.974 1.596 - 2TET C29 52 2.298 1.986 1.569 - 2TET C30 53 2.347 1.941 1.446 - 2TET C31 54 2.262 1.889 1.343 - 2TET O4 55 2.310 1.850 1.222 - 2TET C32 56 2.452 1.856 1.183 - 2TET C33 57 2.128 1.884 1.371 - 2TET C34 58 2.077 1.927 1.495 - 2TET C35 59 2.399 2.035 1.664 - 2TET C36 60 2.523 1.974 1.681 - 2TET C37 61 2.619 2.027 1.762 - 2TET C38 62 2.596 2.140 1.841 - 2TET C39 63 2.477 2.206 1.824 - 2TET C40 64 2.375 2.154 1.741 - 2TET C41 65 2.451 2.328 1.919 - 2TET N2 66 2.332 2.313 1.998 - 2TET C42 67 2.439 2.453 1.839 - 2TET C43 68 2.149 1.943 1.842 - 2TET C44 69 2.081 1.945 1.967 - 2TET H20 70 1.809 2.120 1.886 - 2TET H21 71 1.921 2.116 1.660 - 2TET H22 72 2.453 1.946 1.425 - 2TET H23 73 2.486 1.956 1.156 - 2TET H24 74 2.467 1.803 1.088 - 2TET H25 75 2.518 1.819 1.263 - 2TET H26 76 2.063 1.850 1.291 - 2TET H27 77 1.971 1.911 1.510 - 2TET H28 78 2.556 1.890 1.619 - 2TET H29 79 2.722 1.990 1.774 - 2TET H30 80 2.672 2.181 1.906 - 2TET H31 81 2.281 2.208 1.731 - 2TET H32 82 2.535 2.337 1.988 - 2TET H33 83 2.245 2.333 1.948 - 2TET H34 84 2.444 2.539 1.907 - 2TET H35 85 2.344 2.450 1.786 - 2TET H36 86 2.515 2.455 1.761 - 2TET H37 87 2.245 1.895 1.827 - 2TET H38 88 2.124 1.907 2.060 - 3TET C45 89 2.326 2.312 2.138 - 3TET O5 90 2.421 2.281 2.204 - 3TET C46 91 2.199 2.336 2.202 - 3TET C47 92 2.074 2.326 2.132 - 3TET C48 93 1.957 2.364 2.200 - 3TET C49 94 1.958 2.415 2.337 - 3TET C50 95 1.832 2.465 2.399 - 3TET C51 96 1.808 2.442 2.534 - 3TET C52 97 1.697 2.511 2.594 - 3TET C53 98 1.619 2.604 2.520 - 3TET O6 99 1.530 2.667 2.601 - 3TET C54 100 1.450 2.776 2.545 - 3TET C55 101 1.645 2.625 2.385 - 3TET C56 102 1.742 2.552 2.327 - 3TET C57 103 1.881 2.351 2.618 - 3TET C58 104 1.929 2.396 2.743 - 3TET C59 105 2.007 2.314 2.825 - 3TET C60 106 2.037 2.184 2.793 - 3TET C61 107 1.983 2.134 2.666 - 3TET C62 108 1.906 2.221 2.585 - 3TET C63 109 2.028 1.992 2.623 - 3TET N3 110 2.126 1.990 2.516 - 3TET C64 111 1.912 1.915 2.582 - 3TET C65 112 2.083 2.426 2.401 - 3TET C66 113 2.195 2.377 2.335 - 3TET H39 114 2.073 2.275 2.037 - 3TET H40 115 1.867 2.356 2.140 - 3TET H41 116 1.677 2.504 2.701 - 3TET H42 117 1.396 2.830 2.623 - 3TET H43 118 1.375 2.732 2.478 - 3TET H44 119 1.506 2.850 2.487 - 3TET H45 120 1.567 2.688 2.340 - 3TET H46 121 1.766 2.575 2.223 - 3TET H47 122 1.904 2.497 2.774 - 3TET H48 123 2.046 2.357 2.918 - 3TET H49 124 2.102 2.117 2.849 - 3TET H50 125 1.878 2.187 2.486 - 3TET H51 126 2.069 1.946 2.714 - 3TET H52 127 2.093 2.001 2.420 - 3TET H53 128 1.944 1.816 2.546 - 3TET H54 129 1.862 1.963 2.498 - 3TET H55 130 1.844 1.909 2.667 - 3TET H56 131 2.086 2.474 2.499 - 3TET H57 132 2.286 2.383 2.395 - 4TET C67 133 2.259 1.956 2.533 - 4TET O7 134 2.297 1.929 2.641 - 4TET C68 135 2.338 1.920 2.407 - 4TET C69 136 2.308 1.975 2.278 - 4TET C70 137 2.371 1.936 2.161 - 4TET C71 138 2.475 1.844 2.173 - 4TET C72 139 2.549 1.794 2.048 - 4TET C73 140 2.686 1.818 2.027 - 4TET C74 141 2.753 1.753 1.921 - 4TET C75 142 2.682 1.671 1.832 - 4TET O8 143 2.761 1.634 1.729 - 4TET C76 144 2.747 1.499 1.687 - 4TET C77 145 2.543 1.664 1.850 - 4TET C78 146 2.474 1.723 1.957 - 4TET C79 147 2.776 1.900 2.122 - 4TET C80 148 2.902 1.848 2.160 - 4TET C81 149 2.992 1.918 2.244 - 4TET C82 150 2.954 2.047 2.295 - 4TET C83 151 2.820 2.098 2.269 - 4TET C84 152 2.738 2.020 2.183 - 4TET C85 153 2.788 2.237 2.316 - 4TET N4 154 2.660 2.242 2.379 - 4TET C86 155 2.804 2.331 2.194 - 4TET C87 156 2.507 1.792 2.297 - 4TET C88 157 2.444 1.828 2.412 - 4TET H58 158 2.241 2.059 2.274 - 4TET H59 159 2.341 1.994 2.074 - 4TET H60 160 2.861 1.760 1.916 - 4TET H61 161 2.776 1.422 1.759 - 4TET H62 162 2.813 1.484 1.601 - 4TET H63 163 2.643 1.484 1.651 - 4TET H64 164 2.487 1.597 1.785 - 4TET H65 165 2.369 1.702 1.973 - 4TET H66 166 2.938 1.751 2.126 - 4TET H67 167 3.091 1.883 2.268 - 4TET H68 168 3.018 2.103 2.362 - 4TET H69 169 2.639 2.063 2.166 - 4TET H70 170 2.867 2.264 2.388 - 4TET H71 171 2.579 2.255 2.319 - 4TET H72 172 2.742 2.293 2.113 - 4TET H73 173 2.906 2.329 2.154 - 4TET H74 174 2.783 2.434 2.225 - 4TET H75 175 2.586 1.717 2.302 - 4TET H76 176 2.479 1.784 2.506 - 5CAP C89 177 2.092 2.396 1.528 - 5CAP O9 178 1.960 2.384 1.585 - 5CAP H77 179 2.086 2.412 1.421 - 5CAP H78 180 2.145 2.303 1.548 - 5CAP H79 181 2.155 2.478 1.567 - 6CAP C90 182 2.530 2.444 2.747 - 6CAP C91 183 2.478 2.309 2.690 - 6CAP C92 184 2.326 2.317 2.685 - 6CAP C93 185 2.518 2.187 2.769 - 6CAP O10 186 2.504 2.287 2.551 - 6CAP C94 187 2.638 2.280 2.510 - 6CAP O11 188 2.734 2.289 2.585 - 6CAP H80 189 2.639 2.445 2.748 - 6CAP H81 190 2.492 2.451 2.850 - 6CAP H82 191 2.499 2.531 2.687 - 6CAP H83 192 2.279 2.230 2.637 - 6CAP H84 193 2.301 2.410 2.634 - 6CAP H85 194 2.283 2.321 2.785 - 6CAP H86 195 2.476 2.095 2.727 - 6CAP H87 196 2.626 2.170 2.777 - 6CAP H88 197 2.479 2.212 2.867 - 4.33657 4.33657 4.33657 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174000.0 - 197 - 1TET C1 1 1.639 2.607 1.717 - 1TET O1 2 1.713 2.611 1.621 - 1TET C2 3 1.539 2.493 1.728 - 1TET C3 4 1.566 2.380 1.653 - 1TET C4 5 1.479 2.275 1.669 - 1TET C5 6 1.363 2.273 1.753 - 1TET C6 7 1.281 2.151 1.761 - 1TET C7 8 1.262 2.084 1.882 - 1TET C8 9 1.170 1.976 1.892 - 1TET C9 10 1.093 1.940 1.780 - 1TET O2 11 1.003 1.835 1.806 - 1TET C10 12 0.889 1.820 1.714 - 1TET C11 13 1.119 2.009 1.658 - 1TET C12 14 1.218 2.113 1.644 - 1TET C13 15 1.331 2.123 2.007 - 1TET C14 16 1.254 2.133 2.125 - 1TET C15 17 1.317 2.168 2.243 - 1TET C16 18 1.454 2.180 2.248 - 1TET C17 19 1.534 2.160 2.134 - 1TET C18 20 1.469 2.134 2.011 - 1TET C19 21 1.684 2.171 2.152 - 1TET N1 22 1.748 2.179 2.017 - 1TET C20 23 1.746 2.046 2.216 - 1TET C21 24 1.344 2.385 1.833 - 1TET C22 25 1.432 2.494 1.822 - 1TET H1 26 1.658 2.373 1.595 - 1TET H2 27 1.503 2.183 1.615 - 1TET H3 28 1.150 1.923 1.984 - 1TET H4 29 0.839 1.917 1.704 - 1TET H5 30 0.819 1.745 1.750 - 1TET H6 31 0.923 1.793 1.615 - 1TET H7 32 1.064 1.989 1.566 - 1TET H8 33 1.241 2.155 1.547 - 1TET H9 34 1.147 2.125 2.134 - 1TET H10 35 1.252 2.163 2.331 - 1TET H11 36 1.494 2.208 2.346 - 1TET H12 37 1.532 2.114 1.925 - 1TET H13 38 1.711 2.264 2.204 - 1TET H14 39 1.756 2.091 1.966 - 1TET H15 40 1.728 1.954 2.160 - 1TET H16 41 1.715 2.023 2.318 - 1TET H17 42 1.854 2.065 2.218 - 1TET H18 43 1.259 2.393 1.902 - 1TET H19 44 1.404 2.582 1.878 - 2TET C23 45 1.793 2.299 1.961 - 2TET O3 46 1.779 2.401 2.028 - 2TET C24 47 1.860 2.293 1.838 - 2TET C25 48 1.934 2.406 1.783 - 2TET C26 49 1.999 2.391 1.659 - 2TET C27 50 1.987 2.279 1.577 - 2TET C28 51 2.039 2.269 1.438 - 2TET C29 52 2.143 2.180 1.399 - 2TET C30 53 2.189 2.178 1.267 - 2TET C31 54 2.128 2.257 1.173 - 2TET O4 55 2.166 2.265 1.043 - 2TET C32 56 2.290 2.204 1.003 - 2TET C33 57 2.025 2.353 1.214 - 2TET C34 58 1.980 2.361 1.347 - 2TET C35 59 2.207 2.086 1.493 - 2TET C36 60 2.218 1.948 1.459 - 2TET C37 61 2.283 1.861 1.544 - 2TET C38 62 2.341 1.912 1.661 - 2TET C39 63 2.339 2.047 1.693 - 2TET C40 64 2.261 2.127 1.607 - 2TET C41 65 2.414 2.089 1.815 - 2TET N2 66 2.326 2.153 1.917 - 2TET C42 67 2.525 2.187 1.786 - 2TET C43 68 1.907 2.170 1.625 - 2TET C44 69 1.852 2.179 1.754 - 2TET H20 70 1.938 2.494 1.846 - 2TET H21 71 2.044 2.484 1.624 - 2TET H22 72 2.279 2.121 1.246 - 2TET H23 73 2.315 2.221 0.898 - 2TET H24 74 2.294 2.095 1.011 - 2TET H25 75 2.380 2.242 1.052 - 2TET H26 76 1.988 2.422 1.140 - 2TET H27 77 1.908 2.437 1.375 - 2TET H28 78 2.181 1.906 1.367 - 2TET H29 79 2.305 1.758 1.515 - 2TET H30 80 2.386 1.838 1.727 - 2TET H31 81 2.258 2.231 1.636 - 2TET H32 82 2.458 1.997 1.855 - 2TET H33 83 2.304 2.252 1.910 - 2TET H34 84 2.611 2.133 1.746 - 2TET H35 85 2.561 2.232 1.879 - 2TET H36 86 2.491 2.265 1.716 - 2TET H37 87 1.900 2.079 1.566 - 2TET H38 88 1.788 2.096 1.782 - 3TET C45 89 2.260 2.078 2.016 - 3TET O5 90 2.286 1.957 2.021 - 3TET C46 91 2.175 2.139 2.123 - 3TET C47 92 2.163 2.078 2.252 - 3TET C48 93 2.086 2.134 2.355 - 3TET C49 94 2.016 2.255 2.337 - 3TET C50 95 1.944 2.319 2.444 - 3TET C51 96 1.962 2.451 2.480 - 3TET C52 97 1.889 2.508 2.582 - 3TET C53 98 1.793 2.433 2.648 - 3TET O6 99 1.725 2.500 2.748 - 3TET C54 100 1.580 2.487 2.738 - 3TET C55 101 1.781 2.298 2.615 - 3TET C56 102 1.848 2.245 2.510 - 3TET C57 103 2.070 2.536 2.419 - 3TET C58 104 2.044 2.663 2.367 - 3TET C59 105 2.151 2.748 2.329 - 3TET C60 106 2.280 2.707 2.344 - 3TET C61 107 2.307 2.584 2.404 - 3TET C62 108 2.205 2.500 2.436 - 3TET C63 109 2.451 2.543 2.428 - 3TET N3 110 2.464 2.394 2.417 - 3TET C64 111 2.479 2.573 2.574 - 3TET C65 112 2.030 2.318 2.208 - 3TET C66 113 2.102 2.259 2.106 - 3TET H39 114 2.223 1.991 2.275 - 3TET H40 115 2.086 2.091 2.455 - 3TET H41 116 1.900 2.615 2.592 - 3TET H42 117 1.544 2.425 2.820 - 3TET H43 118 1.545 2.460 2.638 - 3TET H44 119 1.539 2.588 2.749 - 3TET H45 120 1.712 2.244 2.679 - 3TET H46 121 1.838 2.138 2.493 - 3TET H47 122 1.942 2.701 2.370 - 3TET H48 123 2.122 2.846 2.294 - 3TET H49 124 2.365 2.769 2.316 - 3TET H50 125 2.226 2.403 2.483 - 3TET H51 126 2.513 2.600 2.358 - 3TET H52 127 2.478 2.335 2.499 - 3TET H53 128 2.586 2.567 2.600 - 3TET H54 129 2.431 2.502 2.641 - 3TET H55 130 2.442 2.671 2.606 - 3TET H56 131 1.979 2.414 2.201 - 3TET H57 132 2.095 2.297 2.004 - 4TET C67 133 2.475 2.333 2.293 - 4TET O7 134 2.479 2.408 2.191 - 4TET C68 135 2.492 2.179 2.281 - 4TET C69 136 2.556 2.117 2.168 - 4TET C70 137 2.573 1.977 2.160 - 4TET C71 138 2.537 1.886 2.266 - 4TET C72 139 2.550 1.738 2.251 - 4TET C73 140 2.581 1.650 2.361 - 4TET C74 141 2.575 1.510 2.347 - 4TET C75 142 2.547 1.454 2.220 - 4TET O8 143 2.544 1.316 2.221 - 4TET C76 144 2.565 1.257 2.088 - 4TET C77 145 2.513 1.543 2.114 - 4TET C78 146 2.513 1.683 2.132 - 4TET C79 147 2.635 1.698 2.491 - 4TET C80 148 2.599 1.635 2.615 - 4TET C81 149 2.646 1.692 2.737 - 4TET C82 150 2.722 1.808 2.742 - 4TET C83 151 2.764 1.866 2.618 - 4TET C84 152 2.723 1.809 2.500 - 4TET C85 153 2.859 1.982 2.617 - 4TET N4 154 2.784 2.096 2.558 - 4TET C86 155 2.981 1.952 2.528 - 4TET C87 156 2.487 1.949 2.385 - 4TET C88 157 2.475 2.094 2.389 - 4TET H58 158 2.587 2.169 2.078 - 4TET H59 159 2.611 1.939 2.066 - 4TET H60 160 2.611 1.449 2.429 - 4TET H61 161 2.570 1.149 2.102 - 4TET H62 162 2.654 1.295 2.037 - 4TET H63 163 2.482 1.276 2.018 - 4TET H64 164 2.477 1.504 2.019 - 4TET H65 165 2.469 1.752 2.062 - 4TET H66 166 2.527 1.554 2.620 - 4TET H67 167 2.610 1.651 2.831 - 4TET H68 168 2.752 1.848 2.837 - 4TET H69 169 2.762 1.854 2.410 - 4TET H70 170 2.902 2.001 2.715 - 4TET H71 171 2.735 2.082 2.469 - 4TET H72 172 3.025 1.859 2.565 - 4TET H73 173 3.057 2.030 2.531 - 4TET H74 174 2.955 1.939 2.422 - 4TET H75 175 2.458 1.899 2.476 - 4TET H76 176 2.446 2.137 2.484 - 5CAP C89 177 1.745 2.794 1.825 - 5CAP O9 178 1.638 2.702 1.818 - 5CAP H77 179 1.832 2.734 1.857 - 5CAP H78 180 1.727 2.873 1.900 - 5CAP H79 181 1.758 2.845 1.729 - 6CAP C90 182 2.553 2.338 2.865 - 6CAP C91 183 2.703 2.309 2.855 - 6CAP C92 184 2.753 2.282 3.002 - 6CAP C93 185 2.779 2.434 2.813 - 6CAP O10 186 2.735 2.191 2.775 - 6CAP C94 187 2.720 2.192 2.640 - 6CAP O11 188 2.644 2.265 2.576 - 6CAP H80 189 2.541 2.432 2.921 - 6CAP H81 190 2.498 2.259 2.915 - 6CAP H82 191 2.514 2.348 2.763 - 6CAP H83 192 2.750 2.177 3.033 - 6CAP H84 193 2.696 2.340 3.075 - 6CAP H85 194 2.855 2.316 3.020 - 6CAP H86 195 2.885 2.411 2.822 - 6CAP H87 196 2.761 2.449 2.705 - 6CAP H88 197 2.743 2.523 2.865 - 4.32375 4.32375 4.32375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184000.0 - 197 - 1TET C1 1 1.324 2.379 1.572 - 1TET O1 2 1.215 2.410 1.509 - 1TET C2 3 1.324 2.252 1.645 - 1TET C3 4 1.439 2.188 1.676 - 1TET C4 5 1.443 2.069 1.749 - 1TET C5 6 1.326 2.013 1.799 - 1TET C6 7 1.318 1.887 1.870 - 1TET C7 8 1.396 1.864 1.987 - 1TET C8 9 1.383 1.738 2.043 - 1TET C9 10 1.303 1.637 1.989 - 1TET O2 11 1.301 1.515 2.052 - 1TET C10 12 1.266 1.515 2.197 - 1TET C11 13 1.228 1.657 1.878 - 1TET C12 14 1.236 1.785 1.816 - 1TET C13 15 1.473 1.966 2.060 - 1TET C14 16 1.408 2.082 2.101 - 1TET C15 17 1.475 2.179 2.176 - 1TET C16 18 1.604 2.155 2.218 - 1TET C17 19 1.673 2.037 2.180 - 1TET C18 20 1.607 1.945 2.095 - 1TET C19 21 1.817 2.020 2.213 - 1TET N1 22 1.893 2.060 2.093 - 1TET C20 23 1.859 1.884 2.263 - 1TET C21 24 1.205 2.081 1.773 - 1TET C22 25 1.204 2.197 1.698 - 1TET H1 26 1.529 2.237 1.641 - 1TET H2 27 1.535 2.015 1.771 - 1TET H3 28 1.438 1.708 2.131 - 1TET H4 29 1.243 1.416 2.239 - 1TET H5 30 1.180 1.579 2.221 - 1TET H6 31 1.344 1.552 2.263 - 1TET H7 32 1.159 1.588 1.829 - 1TET H8 33 1.192 1.802 1.718 - 1TET H9 34 1.304 2.093 2.073 - 1TET H10 35 1.440 2.275 2.210 - 1TET H11 36 1.645 2.240 2.271 - 1TET H12 37 1.667 1.858 2.069 - 1TET H13 38 1.837 2.090 2.296 - 1TET H14 39 1.921 1.984 2.032 - 1TET H15 40 1.796 1.842 2.341 - 1TET H16 41 1.964 1.894 2.293 - 1TET H17 42 1.851 1.805 2.187 - 1TET H18 43 1.108 2.047 1.807 - 1TET H19 44 1.106 2.237 1.673 - 2TET C23 45 1.943 2.188 2.065 - 2TET O3 46 1.922 2.275 2.145 - 2TET C24 47 2.024 2.213 1.943 - 2TET C25 48 2.040 2.343 1.897 - 2TET C26 49 2.100 2.374 1.776 - 2TET C27 50 2.166 2.271 1.697 - 2TET C28 51 2.248 2.303 1.576 - 2TET C29 52 2.367 2.234 1.540 - 2TET C30 53 2.420 2.256 1.408 - 2TET C31 54 2.361 2.354 1.326 - 2TET O4 55 2.433 2.380 1.215 - 2TET C32 56 2.361 2.440 1.104 - 2TET C33 57 2.250 2.428 1.371 - 2TET C34 58 2.192 2.393 1.490 - 2TET C35 59 2.439 2.147 1.633 - 2TET C36 60 2.457 2.012 1.595 - 2TET C37 61 2.515 1.927 1.688 - 2TET C38 62 2.563 1.972 1.812 - 2TET C39 63 2.549 2.108 1.850 - 2TET C40 64 2.486 2.198 1.758 - 2TET C41 65 2.608 2.153 1.979 - 2TET N2 66 2.507 2.234 2.040 - 2TET C42 67 2.732 2.241 1.964 - 2TET C43 68 2.143 2.140 1.743 - 2TET C44 69 2.067 2.111 1.860 - 2TET H20 70 2.013 2.427 1.959 - 2TET H21 71 2.103 2.480 1.757 - 2TET H22 72 2.505 2.198 1.375 - 2TET H23 73 2.268 2.386 1.080 - 2TET H24 74 2.427 2.438 1.015 - 2TET H25 75 2.345 2.546 1.121 - 2TET H26 76 2.209 2.505 1.307 - 2TET H27 77 2.102 2.448 1.517 - 2TET H28 78 2.419 1.974 1.501 - 2TET H29 79 2.525 1.821 1.667 - 2TET H30 80 2.610 1.904 1.882 - 2TET H31 81 2.473 2.302 1.784 - 2TET H32 82 2.633 2.066 2.041 - 2TET H33 83 2.475 2.310 1.981 - 2TET H34 84 2.723 2.299 1.872 - 2TET H35 85 2.821 2.178 1.968 - 2TET H36 86 2.744 2.314 2.045 - 2TET H37 87 2.191 2.058 1.690 - 2TET H38 88 2.043 2.008 1.883 - 3TET C45 89 2.474 2.252 2.173 - 3TET O5 90 2.520 2.170 2.256 - 3TET C46 91 2.394 2.367 2.215 - 3TET C47 92 2.303 2.417 2.119 - 3TET C48 93 2.221 2.527 2.153 - 3TET C49 94 2.232 2.593 2.276 - 3TET C50 95 2.154 2.713 2.308 - 3TET C51 96 2.081 2.733 2.431 - 3TET C52 97 2.011 2.850 2.443 - 3TET C53 98 1.999 2.949 2.352 - 3TET O6 99 1.921 3.052 2.389 - 3TET C54 100 1.851 3.121 2.287 - 3TET C55 101 2.071 2.933 2.232 - 3TET C56 102 2.145 2.816 2.214 - 3TET C57 103 2.067 2.630 2.536 - 3TET C58 104 2.065 2.677 2.668 - 3TET C59 105 2.046 2.585 2.772 - 3TET C60 106 2.001 2.459 2.740 - 3TET C61 107 1.991 2.411 2.609 - 3TET C62 108 2.031 2.494 2.503 - 3TET C63 109 1.932 2.268 2.593 - 3TET N3 110 2.021 2.196 2.501 - 3TET C64 111 1.793 2.282 2.521 - 3TET C65 112 2.320 2.538 2.371 - 3TET C66 113 2.397 2.428 2.343 - 3TET H39 114 2.290 2.376 2.020 - 3TET H40 115 2.157 2.568 2.074 - 3TET H41 116 1.951 2.881 2.529 - 3TET H42 117 1.811 3.053 2.211 - 3TET H43 118 1.923 3.189 2.241 - 3TET H44 119 1.763 3.176 2.323 - 3TET H45 120 2.076 3.015 2.162 - 3TET H46 121 2.207 2.807 2.126 - 3TET H47 122 2.065 2.781 2.702 - 3TET H48 123 2.059 2.616 2.875 - 3TET H49 124 1.976 2.393 2.822 - 3TET H50 125 2.031 2.478 2.396 - 3TET H51 126 1.918 2.212 2.686 - 3TET H52 127 2.026 2.225 2.403 - 3TET H53 128 1.748 2.182 2.512 - 3TET H54 129 1.801 2.328 2.422 - 3TET H55 130 1.720 2.336 2.581 - 3TET H56 131 2.326 2.588 2.468 - 3TET H57 132 2.459 2.375 2.414 - 4TET C67 133 2.108 2.098 2.546 - 4TET O7 134 2.116 2.063 2.664 - 4TET C68 135 2.192 2.036 2.447 - 4TET C69 136 2.204 2.088 2.316 - 4TET C70 137 2.256 2.003 2.218 - 4TET C71 138 2.307 1.880 2.246 - 4TET C72 139 2.368 1.793 2.138 - 4TET C73 140 2.491 1.717 2.155 - 4TET C74 141 2.538 1.641 2.045 - 4TET C75 142 2.471 1.634 1.923 - 4TET O8 143 2.516 1.556 1.821 - 4TET C76 144 2.426 1.496 1.720 - 4TET C77 145 2.357 1.707 1.913 - 4TET C78 146 2.306 1.788 2.013 - 4TET C79 147 2.580 1.721 2.272 - 4TET C80 148 2.630 1.606 2.332 - 4TET C81 149 2.725 1.614 2.440 - 4TET C82 150 2.768 1.740 2.483 - 4TET C83 151 2.719 1.855 2.420 - 4TET C84 152 2.621 1.849 2.317 - 4TET C85 153 2.768 1.993 2.475 - 4TET N4 154 2.654 2.078 2.511 - 4TET C86 155 2.853 2.063 2.373 - 4TET C87 156 2.304 1.836 2.375 - 4TET C88 157 2.251 1.922 2.476 - 4TET H58 158 2.166 2.188 2.298 - 4TET H59 159 2.270 2.052 2.122 - 4TET H60 160 2.636 1.594 2.048 - 4TET H61 161 2.325 1.479 1.758 - 4TET H62 162 2.461 1.394 1.702 - 4TET H63 163 2.423 1.554 1.627 - 4TET H64 164 2.303 1.700 1.819 - 4TET H65 165 2.218 1.848 1.993 - 4TET H66 166 2.589 1.513 2.296 - 4TET H67 167 2.762 1.524 2.488 - 4TET H68 168 2.840 1.746 2.564 - 4TET H69 169 2.574 1.931 2.265 - 4TET H70 170 2.831 1.975 2.563 - 4TET H71 171 2.586 2.086 2.435 - 4TET H72 172 2.801 2.083 2.279 - 4TET H73 173 2.937 1.999 2.348 - 4TET H74 174 2.896 2.157 2.409 - 4TET H75 175 2.341 1.739 2.406 - 4TET H76 176 2.238 1.874 2.571 - 5CAP C89 177 1.435 2.577 1.484 - 5CAP O9 178 1.440 2.455 1.561 - 5CAP H77 179 1.530 2.631 1.488 - 5CAP H78 180 1.353 2.637 1.525 - 5CAP H79 181 1.411 2.560 1.379 - 6CAP C90 182 2.560 2.378 2.831 - 6CAP C91 183 2.478 2.274 2.748 - 6CAP C92 184 2.352 2.355 2.712 - 6CAP C93 185 2.435 2.154 2.835 - 6CAP O10 186 2.538 2.231 2.628 - 6CAP C94 187 2.642 2.145 2.630 - 6CAP O11 188 2.708 2.116 2.732 - 6CAP H80 189 2.665 2.350 2.839 - 6CAP H81 190 2.513 2.396 2.928 - 6CAP H82 191 2.565 2.475 2.778 - 6CAP H83 192 2.378 2.444 2.652 - 6CAP H84 193 2.297 2.386 2.801 - 6CAP H85 194 2.282 2.296 2.652 - 6CAP H86 195 2.385 2.070 2.784 - 6CAP H87 196 2.521 2.109 2.886 - 6CAP H88 197 2.359 2.178 2.909 - 4.34399 4.34399 4.34399 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232000.0 - 197 - 1TET C1 1 1.319 2.233 1.490 - 1TET O1 2 1.213 2.292 1.469 - 1TET C2 3 1.318 2.128 1.595 - 1TET C3 4 1.437 2.074 1.644 - 1TET C4 5 1.435 1.975 1.742 - 1TET C5 6 1.313 1.932 1.791 - 1TET C6 7 1.305 1.814 1.882 - 1TET C7 8 1.375 1.807 2.009 - 1TET C8 9 1.361 1.695 2.093 - 1TET C9 10 1.288 1.585 2.057 - 1TET O2 11 1.297 1.479 2.138 - 1TET C10 12 1.291 1.347 2.069 - 1TET C11 13 1.220 1.596 1.928 - 1TET C12 14 1.225 1.707 1.849 - 1TET C13 15 1.438 1.931 2.067 - 1TET C14 16 1.363 2.049 2.082 - 1TET C15 17 1.428 2.171 2.115 - 1TET C16 18 1.563 2.165 2.152 - 1TET C17 19 1.637 2.048 2.149 - 1TET C18 20 1.576 1.935 2.104 - 1TET C19 21 1.781 2.068 2.186 - 1TET N1 22 1.869 2.100 2.076 - 1TET C20 23 1.837 1.940 2.251 - 1TET C21 24 1.197 1.979 1.740 - 1TET C22 25 1.193 2.081 1.649 - 1TET H1 26 1.531 2.105 1.601 - 1TET H2 27 1.531 1.930 1.767 - 1TET H3 28 1.422 1.688 2.184 - 1TET H4 29 1.202 1.321 2.011 - 1TET H5 30 1.293 1.269 2.145 - 1TET H6 31 1.384 1.336 2.012 - 1TET H7 32 1.154 1.515 1.901 - 1TET H8 33 1.170 1.712 1.756 - 1TET H9 34 1.256 2.053 2.076 - 1TET H10 35 1.374 2.265 2.128 - 1TET H11 36 1.608 2.260 2.182 - 1TET H12 37 1.623 1.838 2.100 - 1TET H13 38 1.784 2.148 2.261 - 1TET H14 39 1.873 2.036 1.997 - 1TET H15 40 1.816 1.860 2.179 - 1TET H16 41 1.778 1.910 2.337 - 1TET H17 42 1.944 1.953 2.268 - 1TET H18 43 1.101 1.952 1.781 - 1TET H19 44 1.098 2.120 1.612 - 2TET C23 45 1.928 2.226 2.062 - 2TET O3 46 1.900 2.313 2.137 - 2TET C24 47 2.016 2.251 1.945 - 2TET C25 48 2.068 2.378 1.920 - 2TET C26 49 2.151 2.397 1.810 - 2TET C27 50 2.189 2.294 1.726 - 2TET C28 51 2.259 2.328 1.602 - 2TET C29 52 2.378 2.264 1.560 - 2TET C30 53 2.418 2.277 1.422 - 2TET C31 54 2.350 2.362 1.339 - 2TET O4 55 2.400 2.372 1.212 - 2TET C32 56 2.403 2.502 1.160 - 2TET C33 57 2.233 2.423 1.377 - 2TET C34 58 2.194 2.406 1.510 - 2TET C35 59 2.454 2.176 1.649 - 2TET C36 60 2.471 2.040 1.617 - 2TET C37 61 2.536 1.958 1.700 - 2TET C38 62 2.577 1.995 1.831 - 2TET C39 63 2.565 2.131 1.871 - 2TET C40 64 2.505 2.219 1.774 - 2TET C41 65 2.606 2.185 2.006 - 2TET N2 66 2.510 2.278 2.064 - 2TET C42 67 2.752 2.241 1.999 - 2TET C43 68 2.145 2.169 1.751 - 2TET C44 69 2.057 2.144 1.860 - 2TET H20 70 2.048 2.455 1.994 - 2TET H21 71 2.190 2.497 1.792 - 2TET H22 72 2.505 2.224 1.388 - 2TET H23 73 2.342 2.575 1.213 - 2TET H24 74 2.361 2.499 1.058 - 2TET H25 75 2.506 2.536 1.151 - 2TET H26 76 2.166 2.471 1.308 - 2TET H27 77 2.103 2.457 1.538 - 2TET H28 78 2.435 1.998 1.523 - 2TET H29 79 2.551 1.853 1.677 - 2TET H30 80 2.622 1.921 1.896 - 2TET H31 81 2.493 2.321 1.809 - 2TET H32 82 2.610 2.101 2.077 - 2TET H33 83 2.458 2.334 1.996 - 2TET H34 84 2.744 2.333 1.940 - 2TET H35 85 2.824 2.171 1.954 - 2TET H36 86 2.791 2.262 2.098 - 2TET H37 87 2.184 2.094 1.683 - 2TET H38 88 2.018 2.045 1.880 - 3TET C45 89 2.485 2.302 2.198 - 3TET O5 90 2.542 2.230 2.282 - 3TET C46 91 2.413 2.420 2.236 - 3TET C47 92 2.352 2.504 2.144 - 3TET C48 93 2.279 2.619 2.181 - 3TET C49 94 2.272 2.652 2.314 - 3TET C50 95 2.191 2.772 2.349 - 3TET C51 96 2.102 2.789 2.458 - 3TET C52 97 2.044 2.915 2.484 - 3TET C53 98 2.081 3.026 2.410 - 3TET O6 99 2.047 3.158 2.447 - 3TET C54 100 2.018 3.188 2.583 - 3TET C55 101 2.163 3.011 2.297 - 3TET C56 102 2.218 2.887 2.265 - 3TET C57 103 2.068 2.686 2.552 - 3TET C58 104 2.095 2.700 2.685 - 3TET C59 105 2.079 2.598 2.772 - 3TET C60 106 2.018 2.479 2.727 - 3TET C61 107 1.972 2.465 2.593 - 3TET C62 108 2.005 2.568 2.504 - 3TET C63 109 1.904 2.334 2.543 - 3TET N3 110 1.992 2.260 2.460 - 3TET C64 111 1.775 2.372 2.469 - 3TET C65 112 2.329 2.565 2.412 - 3TET C66 113 2.395 2.449 2.373 - 3TET H39 114 2.356 2.473 2.041 - 3TET H40 115 2.229 2.677 2.105 - 3TET H41 116 1.979 2.920 2.571 - 3TET H42 117 2.100 3.154 2.647 - 3TET H43 118 1.922 3.153 2.619 - 3TET H44 119 2.019 3.297 2.599 - 3TET H45 120 2.190 3.100 2.242 - 3TET H46 121 2.295 2.875 2.190 - 3TET H47 122 2.133 2.791 2.728 - 3TET H48 123 2.116 2.601 2.875 - 3TET H49 124 2.004 2.404 2.805 - 3TET H50 125 2.002 2.544 2.399 - 3TET H51 126 1.880 2.279 2.634 - 3TET H52 127 1.987 2.277 2.359 - 3TET H53 128 1.716 2.438 2.534 - 3TET H54 129 1.720 2.282 2.439 - 3TET H55 130 1.800 2.426 2.379 - 3TET H56 131 2.317 2.580 2.520 - 3TET H57 132 2.438 2.376 2.441 - 4TET C67 133 2.076 2.162 2.505 - 4TET O7 134 2.074 2.137 2.625 - 4TET C68 135 2.153 2.083 2.403 - 4TET C69 136 2.186 2.140 2.277 - 4TET C70 137 2.260 2.063 2.187 - 4TET C71 138 2.299 1.927 2.213 - 4TET C72 139 2.348 1.841 2.104 - 4TET C73 140 2.455 1.749 2.122 - 4TET C74 141 2.478 1.664 2.010 - 4TET C75 142 2.405 1.668 1.892 - 4TET O8 143 2.418 1.576 1.787 - 4TET C76 144 2.536 1.500 1.785 - 4TET C77 145 2.303 1.758 1.877 - 4TET C78 146 2.275 1.844 1.985 - 4TET C79 147 2.544 1.734 2.232 - 4TET C80 148 2.576 1.611 2.298 - 4TET C81 149 2.658 1.605 2.408 - 4TET C82 150 2.715 1.717 2.466 - 4TET C83 151 2.689 1.843 2.409 - 4TET C84 152 2.600 1.848 2.296 - 4TET C85 153 2.748 1.965 2.462 - 4TET N4 154 2.645 2.060 2.489 - 4TET C86 155 2.847 2.027 2.368 - 4TET C87 156 2.265 1.880 2.340 - 4TET C88 157 2.192 1.954 2.430 - 4TET H58 158 2.166 2.243 2.251 - 4TET H59 159 2.275 2.104 2.088 - 4TET H60 160 2.559 1.591 2.023 - 4TET H61 161 2.538 1.429 1.867 - 4TET H62 162 2.625 1.562 1.771 - 4TET H63 163 2.534 1.440 1.694 - 4TET H64 164 2.250 1.769 1.783 - 4TET H65 165 2.192 1.911 1.971 - 4TET H66 166 2.543 1.516 2.256 - 4TET H67 167 2.674 1.508 2.454 - 4TET H68 168 2.778 1.706 2.554 - 4TET H69 169 2.566 1.943 2.256 - 4TET H70 170 2.802 1.941 2.554 - 4TET H71 171 2.606 2.099 2.403 - 4TET H72 172 2.916 1.944 2.354 - 4TET H73 173 2.898 2.107 2.422 - 4TET H74 174 2.806 2.053 2.271 - 4TET H75 175 2.297 1.778 2.361 - 4TET H76 176 2.169 1.919 2.531 - 5CAP C89 177 1.437 2.343 1.316 - 5CAP O9 178 1.433 2.245 1.420 - 5CAP H77 179 1.435 2.445 1.353 - 5CAP H78 180 1.350 2.336 1.250 - 5CAP H79 181 1.528 2.340 1.257 - 6CAP C90 182 2.352 2.103 2.788 - 6CAP C91 183 2.438 2.224 2.744 - 6CAP C92 184 2.527 2.274 2.860 - 6CAP C93 185 2.339 2.341 2.710 - 6CAP O10 186 2.504 2.192 2.619 - 6CAP C94 187 2.605 2.101 2.617 - 6CAP O11 188 2.662 2.051 2.716 - 6CAP H80 189 2.302 2.071 2.695 - 6CAP H81 190 2.275 2.136 2.859 - 6CAP H82 191 2.417 2.023 2.824 - 6CAP H83 192 2.596 2.196 2.893 - 6CAP H84 193 2.464 2.291 2.947 - 6CAP H85 194 2.582 2.367 2.839 - 6CAP H86 195 2.395 2.432 2.684 - 6CAP H87 196 2.273 2.326 2.625 - 6CAP H88 197 2.287 2.370 2.802 - 4.33645 4.33645 4.33645 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240000.0 - 197 - 1TET C1 1 1.285 2.420 1.669 - 1TET O1 2 1.176 2.481 1.652 - 1TET C2 3 1.288 2.272 1.705 - 1TET C3 4 1.411 2.220 1.753 - 1TET C4 5 1.417 2.093 1.809 - 1TET C5 6 1.303 2.007 1.821 - 1TET C6 7 1.312 1.871 1.877 - 1TET C7 8 1.393 1.833 1.982 - 1TET C8 9 1.397 1.708 2.029 - 1TET C9 10 1.318 1.608 1.978 - 1TET O2 11 1.340 1.482 2.026 - 1TET C10 12 1.248 1.380 1.986 - 1TET C11 13 1.242 1.641 1.867 - 1TET C12 14 1.235 1.768 1.820 - 1TET C13 15 1.463 1.930 2.065 - 1TET C14 16 1.393 2.031 2.125 - 1TET C15 17 1.463 2.125 2.218 - 1TET C16 18 1.593 2.099 2.253 - 1TET C17 19 1.668 2.004 2.175 - 1TET C18 20 1.600 1.916 2.093 - 1TET C19 21 1.819 1.989 2.187 - 1TET N1 22 1.889 2.049 2.071 - 1TET C20 23 1.875 1.845 2.201 - 1TET C21 24 1.183 2.064 1.788 - 1TET C22 25 1.176 2.195 1.725 - 1TET H1 26 1.502 2.277 1.739 - 1TET H2 27 1.519 2.059 1.821 - 1TET H3 28 1.456 1.667 2.111 - 1TET H4 29 1.145 1.411 2.005 - 1TET H5 30 1.270 1.300 2.057 - 1TET H6 31 1.259 1.341 1.885 - 1TET H7 32 1.187 1.567 1.810 - 1TET H8 33 1.177 1.790 1.731 - 1TET H9 34 1.289 2.039 2.096 - 1TET H10 35 1.406 2.194 2.280 - 1TET H11 36 1.643 2.159 2.329 - 1TET H12 37 1.650 1.835 2.042 - 1TET H13 38 1.841 2.045 2.279 - 1TET H14 39 1.875 1.993 1.987 - 1TET H15 40 1.984 1.852 2.204 - 1TET H16 41 1.847 1.788 2.111 - 1TET H17 42 1.845 1.794 2.293 - 1TET H18 43 1.088 2.013 1.804 - 1TET H19 44 1.079 2.237 1.700 - 2TET C23 45 1.944 2.174 2.063 - 2TET O3 46 1.940 2.252 2.160 - 2TET C24 47 2.010 2.215 1.943 - 2TET C25 48 2.018 2.350 1.907 - 2TET C26 49 2.085 2.392 1.796 - 2TET C27 50 2.154 2.302 1.714 - 2TET C28 51 2.239 2.336 1.598 - 2TET C29 52 2.349 2.262 1.546 - 2TET C30 53 2.409 2.312 1.432 - 2TET C31 54 2.360 2.424 1.359 - 2TET O4 55 2.431 2.450 1.246 - 2TET C32 56 2.366 2.535 1.151 - 2TET C33 57 2.250 2.494 1.407 - 2TET C34 58 2.196 2.450 1.527 - 2TET C35 59 2.406 2.150 1.617 - 2TET C36 60 2.415 2.021 1.564 - 2TET C37 61 2.469 1.920 1.640 - 2TET C38 62 2.520 1.943 1.769 - 2TET C39 63 2.505 2.067 1.823 - 2TET C40 64 2.453 2.165 1.746 - 2TET C41 65 2.561 2.106 1.962 - 2TET N2 66 2.481 2.213 2.025 - 2TET C42 67 2.705 2.159 1.937 - 2TET C43 68 2.143 2.167 1.755 - 2TET C44 69 2.072 2.124 1.868 - 2TET H20 70 1.963 2.418 1.970 - 2TET H21 71 2.073 2.499 1.784 - 2TET H22 72 2.495 2.264 1.388 - 2TET H23 73 2.390 2.640 1.173 - 2TET H24 74 2.257 2.525 1.151 - 2TET H25 75 2.411 2.521 1.053 - 2TET H26 76 2.210 2.583 1.359 - 2TET H27 77 2.112 2.508 1.565 - 2TET H28 78 2.386 1.991 1.463 - 2TET H29 79 2.477 1.820 1.599 - 2TET H30 80 2.565 1.862 1.825 - 2TET H31 81 2.438 2.264 1.790 - 2TET H32 82 2.543 2.018 2.025 - 2TET H33 83 2.434 2.277 1.961 - 2TET H34 84 2.761 2.079 1.888 - 2TET H35 85 2.756 2.198 2.026 - 2TET H36 86 2.704 2.240 1.864 - 2TET H37 87 2.190 2.095 1.690 - 2TET H38 88 2.073 2.019 1.894 - 3TET C45 89 2.489 2.254 2.158 - 3TET O5 90 2.580 2.207 2.233 - 3TET C46 91 2.405 2.367 2.201 - 3TET C47 92 2.322 2.433 2.113 - 3TET C48 93 2.257 2.547 2.144 - 3TET C49 94 2.274 2.605 2.273 - 3TET C50 95 2.215 2.737 2.307 - 3TET C51 96 2.134 2.761 2.416 - 3TET C52 97 2.076 2.890 2.420 - 3TET C53 98 2.084 2.984 2.314 - 3TET O6 99 2.025 3.105 2.313 - 3TET C54 100 1.916 3.137 2.395 - 3TET C55 101 2.165 2.955 2.209 - 3TET C56 102 2.231 2.833 2.204 - 3TET C57 103 2.110 2.661 2.526 - 3TET C58 104 2.121 2.701 2.660 - 3TET C59 105 2.091 2.614 2.760 - 3TET C60 106 2.041 2.486 2.731 - 3TET C61 107 2.018 2.449 2.598 - 3TET C62 108 2.050 2.538 2.503 - 3TET C63 109 1.944 2.318 2.569 - 3TET N3 110 2.020 2.236 2.478 - 3TET C64 111 1.809 2.346 2.514 - 3TET C65 112 2.361 2.544 2.362 - 3TET C66 113 2.427 2.430 2.327 - 3TET H39 114 2.313 2.407 2.008 - 3TET H40 115 2.191 2.594 2.071 - 3TET H41 116 2.018 2.912 2.510 - 3TET H42 117 1.840 3.057 2.404 - 3TET H43 118 1.861 3.223 2.356 - 3TET H44 119 1.947 3.154 2.499 - 3TET H45 120 2.178 3.028 2.129 - 3TET H46 121 2.291 2.818 2.114 - 3TET H47 122 2.169 2.796 2.682 - 3TET H48 123 2.115 2.642 2.862 - 3TET H49 124 2.016 2.413 2.809 - 3TET H50 125 2.025 2.516 2.399 - 3TET H51 126 1.933 2.267 2.665 - 3TET H52 127 1.990 2.232 2.381 - 3TET H53 128 1.754 2.426 2.566 - 3TET H54 129 1.750 2.255 2.514 - 3TET H55 130 1.820 2.378 2.410 - 3TET H56 131 2.381 2.589 2.459 - 3TET H57 132 2.506 2.385 2.387 - 4TET C67 133 2.084 2.116 2.518 - 4TET O7 134 2.079 2.083 2.636 - 4TET C68 135 2.156 2.040 2.414 - 4TET C69 136 2.200 2.101 2.294 - 4TET C70 137 2.258 2.022 2.194 - 4TET C71 138 2.282 1.883 2.216 - 4TET C72 139 2.343 1.795 2.115 - 4TET C73 140 2.462 1.716 2.146 - 4TET C74 141 2.510 1.637 2.038 - 4TET C75 142 2.444 1.625 1.917 - 4TET O8 143 2.490 1.548 1.809 - 4TET C76 144 2.565 1.435 1.849 - 4TET C77 145 2.327 1.700 1.893 - 4TET C78 146 2.279 1.784 1.991 - 4TET C79 147 2.533 1.723 2.270 - 4TET C80 148 2.540 1.604 2.346 - 4TET C81 149 2.615 1.615 2.463 - 4TET C82 150 2.690 1.724 2.497 - 4TET C83 151 2.678 1.845 2.425 - 4TET C84 152 2.596 1.843 2.312 - 4TET C85 153 2.747 1.966 2.468 - 4TET N4 154 2.662 2.082 2.488 - 4TET C86 155 2.862 2.002 2.361 - 4TET C87 156 2.238 1.831 2.339 - 4TET C88 157 2.175 1.908 2.437 - 4TET H58 158 2.191 2.207 2.273 - 4TET H59 159 2.285 2.066 2.099 - 4TET H60 160 2.592 1.571 2.064 - 4TET H61 161 2.664 1.473 1.878 - 4TET H62 162 2.572 1.365 1.765 - 4TET H63 163 2.519 1.373 1.927 - 4TET H64 164 2.277 1.685 1.797 - 4TET H65 165 2.192 1.844 1.970 - 4TET H66 166 2.487 1.518 2.309 - 4TET H67 167 2.628 1.524 2.521 - 4TET H68 168 2.755 1.712 2.584 - 4TET H69 169 2.583 1.934 2.253 - 4TET H70 170 2.797 1.940 2.562 - 4TET H71 171 2.643 2.140 2.406 - 4TET H72 172 2.927 2.071 2.417 - 4TET H73 173 2.820 2.054 2.274 - 4TET H74 174 2.914 1.912 2.331 - 4TET H75 175 2.243 1.724 2.362 - 4TET H76 176 2.139 1.858 2.527 - 5CAP C89 177 1.407 2.615 1.603 - 5CAP O9 178 1.407 2.476 1.650 - 5CAP H77 179 1.509 2.656 1.614 - 5CAP H78 180 1.333 2.661 1.667 - 5CAP H79 181 1.377 2.627 1.498 - 6CAP C90 182 2.372 2.207 2.779 - 6CAP C91 183 2.486 2.297 2.730 - 6CAP C92 184 2.589 2.304 2.848 - 6CAP C93 185 2.434 2.438 2.709 - 6CAP O10 186 2.541 2.242 2.608 - 6CAP C94 187 2.609 2.122 2.602 - 6CAP O11 188 2.628 2.050 2.698 - 6CAP H80 189 2.301 2.193 2.696 - 6CAP H81 190 2.320 2.255 2.862 - 6CAP H82 191 2.411 2.110 2.813 - 6CAP H83 192 2.614 2.206 2.888 - 6CAP H84 193 2.553 2.350 2.940 - 6CAP H85 194 2.680 2.351 2.809 - 6CAP H86 195 2.516 2.503 2.676 - 6CAP H87 196 2.355 2.432 2.632 - 6CAP H88 197 2.396 2.479 2.802 - 4.32364 4.32364 4.32364 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264000.0 - 197 - 1TET C1 1 1.927 2.422 1.725 - 1TET O1 2 2.021 2.415 1.801 - 1TET C2 3 1.793 2.408 1.771 - 1TET C3 4 1.701 2.337 1.690 - 1TET C4 5 1.569 2.331 1.738 - 1TET C5 6 1.523 2.391 1.859 - 1TET C6 7 1.378 2.398 1.897 - 1TET C7 8 1.329 2.369 2.029 - 1TET C8 9 1.191 2.397 2.052 - 1TET C9 10 1.110 2.451 1.954 - 1TET O2 11 0.974 2.457 1.985 - 1TET C10 12 0.882 2.449 1.873 - 1TET C11 13 1.166 2.484 1.829 - 1TET C12 14 1.297 2.451 1.796 - 1TET C13 15 1.418 2.323 2.139 - 1TET C14 16 1.400 2.371 2.268 - 1TET C15 17 1.473 2.333 2.379 - 1TET C16 18 1.581 2.242 2.358 - 1TET C17 19 1.596 2.183 2.230 - 1TET C18 20 1.513 2.227 2.129 - 1TET C19 21 1.697 2.072 2.226 - 1TET N1 22 1.782 2.084 2.105 - 1TET C20 23 1.624 1.936 2.224 - 1TET C21 24 1.626 2.454 1.939 - 1TET C22 25 1.758 2.462 1.895 - 1TET H1 26 1.740 2.306 1.593 - 1TET H2 27 1.487 2.280 1.687 - 1TET H3 28 1.149 2.374 2.149 - 1TET H4 29 0.783 2.435 1.917 - 1TET H5 30 0.910 2.368 1.805 - 1TET H6 31 0.885 2.540 1.814 - 1TET H7 32 1.105 2.525 1.750 - 1TET H8 33 1.339 2.467 1.697 - 1TET H9 34 1.326 2.448 2.287 - 1TET H10 35 1.457 2.378 2.477 - 1TET H11 36 1.630 2.210 2.449 - 1TET H12 37 1.518 2.185 2.029 - 1TET H13 38 1.761 2.076 2.315 - 1TET H14 39 1.734 2.094 2.015 - 1TET H15 40 1.696 1.854 2.232 - 1TET H16 41 1.565 1.918 2.134 - 1TET H17 42 1.564 1.929 2.315 - 1TET H18 43 1.603 2.513 2.027 - 1TET H19 44 1.831 2.513 1.957 - 2TET C23 45 1.918 2.047 2.109 - 2TET O3 46 1.979 2.035 2.218 - 2TET C24 47 1.984 2.022 1.984 - 2TET C25 48 1.937 2.081 1.867 - 2TET C26 49 1.983 2.050 1.744 - 2TET C27 50 2.079 1.956 1.733 - 2TET C28 51 2.130 1.921 1.603 - 2TET C29 52 2.270 1.930 1.579 - 2TET C30 53 2.322 1.891 1.453 - 2TET C31 54 2.238 1.852 1.350 - 2TET O4 55 2.289 1.831 1.230 - 2TET C32 56 2.244 1.727 1.143 - 2TET C33 57 2.098 1.857 1.371 - 2TET C34 58 2.042 1.894 1.497 - 2TET C35 59 2.366 1.992 1.675 - 2TET C36 60 2.493 1.937 1.684 - 2TET C37 61 2.590 2.002 1.760 - 2TET C38 62 2.561 2.120 1.830 - 2TET C39 63 2.433 2.180 1.809 - 2TET C40 64 2.335 2.114 1.733 - 2TET C41 65 2.416 2.316 1.868 - 2TET N2 66 2.303 2.330 1.955 - 2TET C42 67 2.408 2.411 1.744 - 2TET C43 68 2.125 1.890 1.851 - 2TET C44 69 2.078 1.922 1.976 - 2TET H20 70 1.861 2.159 1.867 - 2TET H21 71 1.953 2.103 1.654 - 2TET H22 72 2.427 1.901 1.430 - 2TET H23 73 2.314 1.710 1.061 - 2TET H24 74 2.147 1.753 1.098 - 2TET H25 75 2.223 1.636 1.200 - 2TET H26 76 2.035 1.838 1.285 - 2TET H27 77 1.934 1.898 1.509 - 2TET H28 78 2.528 1.851 1.628 - 2TET H29 79 2.688 1.956 1.771 - 2TET H30 80 2.633 2.177 1.888 - 2TET H31 81 2.242 2.165 1.709 - 2TET H32 82 2.508 2.341 1.921 - 2TET H33 83 2.231 2.396 1.928 - 2TET H34 84 2.475 2.382 1.662 - 2TET H35 85 2.421 2.515 1.775 - 2TET H36 86 2.309 2.402 1.699 - 2TET H37 87 2.200 1.813 1.836 - 2TET H38 88 2.110 1.873 2.067 - 3TET C45 89 2.311 2.315 2.093 - 3TET O5 90 2.417 2.284 2.145 - 3TET C46 91 2.195 2.335 2.182 - 3TET C47 92 2.059 2.346 2.131 - 3TET C48 93 1.955 2.395 2.211 - 3TET C49 94 1.982 2.430 2.343 - 3TET C50 95 1.872 2.482 2.428 - 3TET C51 96 1.838 2.430 2.558 - 3TET C52 97 1.726 2.482 2.624 - 3TET C53 98 1.654 2.590 2.575 - 3TET O6 99 1.539 2.620 2.638 - 3TET C54 100 1.426 2.671 2.568 - 3TET C55 101 1.683 2.632 2.448 - 3TET C56 102 1.786 2.584 2.377 - 3TET C57 103 1.913 2.332 2.628 - 3TET C58 104 1.950 2.349 2.763 - 3TET C59 105 1.999 2.247 2.839 - 3TET C60 106 2.028 2.127 2.780 - 3TET C61 107 1.996 2.102 2.646 - 3TET C62 108 1.935 2.202 2.572 - 3TET C63 109 2.024 1.960 2.599 - 3TET N3 110 2.124 1.956 2.491 - 3TET C64 111 1.896 1.897 2.543 - 3TET C65 112 2.111 2.417 2.394 - 3TET C66 113 2.215 2.366 2.318 - 3TET H39 114 2.040 2.325 2.026 - 3TET H40 115 1.852 2.405 2.178 - 3TET H41 116 1.689 2.435 2.715 - 3TET H42 117 1.448 2.770 2.528 - 3TET H43 118 1.339 2.679 2.634 - 3TET H44 119 1.407 2.600 2.486 - 3TET H45 120 1.619 2.703 2.396 - 3TET H46 121 1.801 2.605 2.271 - 3TET H47 122 1.918 2.446 2.800 - 3TET H48 123 2.024 2.259 2.944 - 3TET H49 124 2.075 2.050 2.840 - 3TET H50 125 1.895 2.194 2.471 - 3TET H51 126 2.060 1.906 2.687 - 3TET H52 127 2.097 1.990 2.399 - 3TET H53 128 1.855 1.947 2.455 - 3TET H54 129 1.815 1.894 2.616 - 3TET H55 130 1.934 1.797 2.522 - 3TET H56 131 2.123 2.449 2.497 - 3TET H57 132 2.318 2.367 2.353 - 4TET C67 133 2.253 1.921 2.511 - 4TET O7 134 2.298 1.898 2.624 - 4TET C68 135 2.344 1.901 2.394 - 4TET C69 136 2.312 1.946 2.264 - 4TET C70 137 2.385 1.914 2.157 - 4TET C71 138 2.512 1.850 2.176 - 4TET C72 139 2.601 1.819 2.065 - 4TET C73 140 2.743 1.842 2.069 - 4TET C74 141 2.817 1.778 1.972 - 4TET C75 142 2.762 1.688 1.874 - 4TET O8 143 2.837 1.613 1.785 - 4TET C76 144 2.981 1.603 1.800 - 4TET C77 145 2.626 1.667 1.866 - 4TET C78 146 2.549 1.730 1.966 - 4TET C79 147 2.807 1.931 2.167 - 4TET C80 148 2.931 1.900 2.225 - 4TET C81 149 2.995 1.990 2.304 - 4TET C82 150 2.935 2.113 2.335 - 4TET C83 151 2.815 2.156 2.273 - 4TET C84 152 2.748 2.061 2.193 - 4TET C85 153 2.753 2.292 2.301 - 4TET N4 154 2.620 2.274 2.364 - 4TET C86 155 2.742 2.374 2.162 - 4TET C87 156 2.545 1.806 2.302 - 4TET C88 157 2.461 1.827 2.412 - 4TET H58 158 2.227 2.013 2.246 - 4TET H59 159 2.352 1.956 2.062 - 4TET H60 160 2.925 1.792 1.967 - 4TET H61 161 3.025 1.702 1.784 - 4TET H62 162 3.030 1.536 1.730 - 4TET H63 163 3.004 1.565 1.901 - 4TET H64 164 2.581 1.597 1.795 - 4TET H65 165 2.445 1.700 1.957 - 4TET H66 166 2.977 1.805 2.198 - 4TET H67 167 3.088 1.967 2.357 - 4TET H68 168 2.979 2.185 2.404 - 4TET H69 169 2.664 2.106 2.141 - 4TET H70 170 2.816 2.346 2.370 - 4TET H71 171 2.540 2.260 2.304 - 4TET H72 172 2.686 2.323 2.084 - 4TET H73 173 2.844 2.406 2.134 - 4TET H74 174 2.689 2.469 2.176 - 4TET H75 175 2.631 1.741 2.319 - 4TET H76 176 2.484 1.787 2.511 - 5CAP C89 177 2.071 2.454 1.545 - 5CAP O9 178 1.938 2.441 1.593 - 5CAP H77 179 2.137 2.369 1.568 - 5CAP H78 180 2.117 2.543 1.590 - 5CAP H79 181 2.076 2.474 1.439 - 6CAP C90 182 2.488 2.164 2.766 - 6CAP C91 183 2.461 2.303 2.691 - 6CAP C92 184 2.530 2.416 2.761 - 6CAP C93 185 2.311 2.333 2.695 - 6CAP O10 186 2.484 2.292 2.549 - 6CAP C94 187 2.608 2.265 2.500 - 6CAP O11 188 2.703 2.235 2.566 - 6CAP H80 189 2.448 2.090 2.696 - 6CAP H81 190 2.435 2.157 2.861 - 6CAP H82 191 2.595 2.150 2.786 - 6CAP H83 192 2.634 2.413 2.727 - 6CAP H84 193 2.511 2.411 2.868 - 6CAP H85 194 2.488 2.510 2.724 - 6CAP H86 195 2.288 2.425 2.640 - 6CAP H87 196 2.258 2.248 2.651 - 6CAP H88 197 2.272 2.345 2.796 - 4.32901 4.32901 4.32901 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268000.0 - 197 - 1TET C1 1 1.955 2.350 1.724 - 1TET O1 2 2.053 2.351 1.801 - 1TET C2 3 1.814 2.349 1.783 - 1TET C3 4 1.706 2.305 1.708 - 1TET C4 5 1.579 2.308 1.757 - 1TET C5 6 1.550 2.351 1.884 - 1TET C6 7 1.410 2.366 1.920 - 1TET C7 8 1.363 2.340 2.051 - 1TET C8 9 1.223 2.362 2.075 - 1TET C9 10 1.132 2.410 1.982 - 1TET O2 11 1.006 2.437 2.023 - 1TET C10 12 0.920 2.502 1.920 - 1TET C11 13 1.185 2.439 1.853 - 1TET C12 14 1.321 2.417 1.821 - 1TET C13 15 1.440 2.288 2.160 - 1TET C14 16 1.438 2.350 2.286 - 1TET C15 17 1.516 2.295 2.386 - 1TET C16 18 1.590 2.177 2.367 - 1TET C17 19 1.590 2.117 2.244 - 1TET C18 20 1.518 2.173 2.140 - 1TET C19 21 1.678 1.993 2.226 - 1TET N1 22 1.753 1.998 2.104 - 1TET C20 23 1.591 1.867 2.232 - 1TET C21 24 1.657 2.400 1.960 - 1TET C22 25 1.786 2.395 1.913 - 1TET H1 26 1.710 2.273 1.605 - 1TET H2 27 1.497 2.277 1.693 - 1TET H3 28 1.190 2.327 2.172 - 1TET H4 29 0.818 2.495 1.959 - 1TET H5 30 0.921 2.455 1.822 - 1TET H6 31 0.951 2.605 1.904 - 1TET H7 32 1.125 2.470 1.768 - 1TET H8 33 1.349 2.421 1.717 - 1TET H9 34 1.374 2.435 2.309 - 1TET H10 35 1.527 2.340 2.483 - 1TET H11 36 1.651 2.137 2.448 - 1TET H12 37 1.520 2.138 2.037 - 1TET H13 38 1.753 1.986 2.305 - 1TET H14 39 1.697 2.009 2.019 - 1TET H15 40 1.643 1.771 2.227 - 1TET H16 41 1.510 1.878 2.160 - 1TET H17 42 1.538 1.860 2.328 - 1TET H18 43 1.627 2.434 2.059 - 1TET H19 44 1.864 2.434 1.978 - 2TET C23 45 1.891 1.979 2.086 - 2TET O3 46 1.958 1.975 2.191 - 2TET C24 47 1.951 1.973 1.953 - 2TET C25 48 1.892 2.027 1.842 - 2TET C26 49 1.951 2.018 1.712 - 2TET C27 50 2.073 1.955 1.689 - 2TET C28 51 2.126 1.940 1.555 - 2TET C29 52 2.260 1.967 1.526 - 2TET C30 53 2.314 1.967 1.390 - 2TET C31 54 2.227 1.924 1.287 - 2TET O4 55 2.255 1.919 1.151 - 2TET C32 56 2.369 1.981 1.101 - 2TET C33 57 2.096 1.892 1.322 - 2TET C34 58 2.044 1.912 1.449 - 2TET C35 59 2.360 2.007 1.632 - 2TET C36 60 2.488 1.946 1.633 - 2TET C37 61 2.597 1.982 1.714 - 2TET C38 62 2.564 2.089 1.800 - 2TET C39 63 2.443 2.157 1.810 - 2TET C40 64 2.343 2.115 1.720 - 2TET C41 65 2.432 2.266 1.913 - 2TET N2 66 2.310 2.272 1.986 - 2TET C42 67 2.455 2.403 1.848 - 2TET C43 68 2.137 1.905 1.802 - 2TET C44 69 2.077 1.913 1.933 - 2TET H20 70 1.806 2.092 1.846 - 2TET H21 71 1.901 2.071 1.633 - 2TET H22 72 2.419 1.987 1.370 - 2TET H23 73 2.379 2.087 1.127 - 2TET H24 74 2.375 1.970 0.992 - 2TET H25 75 2.457 1.930 1.141 - 2TET H26 76 2.026 1.866 1.243 - 2TET H27 77 1.938 1.900 1.465 - 2TET H28 78 2.505 1.864 1.565 - 2TET H29 79 2.691 1.930 1.720 - 2TET H30 80 2.651 2.121 1.856 - 2TET H31 81 2.251 2.173 1.712 - 2TET H32 82 2.517 2.252 1.980 - 2TET H33 83 2.223 2.283 1.933 - 2TET H34 84 2.551 2.398 1.795 - 2TET H35 85 2.445 2.489 1.914 - 2TET H36 86 2.374 2.410 1.775 - 2TET H37 87 2.227 1.844 1.797 - 2TET H38 88 2.129 1.867 2.015 - 3TET C45 89 2.306 2.301 2.122 - 3TET O5 90 2.406 2.285 2.188 - 3TET C46 91 2.181 2.340 2.185 - 3TET C47 92 2.056 2.294 2.148 - 3TET C48 93 1.941 2.342 2.213 - 3TET C49 94 1.949 2.428 2.317 - 3TET C50 95 1.832 2.489 2.378 - 3TET C51 96 1.800 2.464 2.520 - 3TET C52 97 1.685 2.531 2.576 - 3TET C53 98 1.609 2.612 2.493 - 3TET O6 99 1.499 2.691 2.536 - 3TET C54 100 1.497 2.739 2.668 - 3TET C55 101 1.640 2.625 2.357 - 3TET C56 102 1.752 2.564 2.299 - 3TET C57 103 1.882 2.374 2.607 - 3TET C58 104 1.913 2.412 2.736 - 3TET C59 105 1.992 2.335 2.825 - 3TET C60 106 2.028 2.205 2.783 - 3TET C61 107 1.990 2.154 2.656 - 3TET C62 108 1.915 2.237 2.572 - 3TET C63 109 2.028 2.010 2.618 - 3TET N3 110 2.129 2.007 2.510 - 3TET C64 111 1.906 1.922 2.578 - 3TET C65 112 2.074 2.476 2.354 - 3TET C66 113 2.191 2.425 2.296 - 3TET H39 114 2.045 2.223 2.066 - 3TET H40 115 1.844 2.302 2.186 - 3TET H41 116 1.652 2.522 2.678 - 3TET H42 117 1.412 2.804 2.688 - 3TET H43 118 1.590 2.792 2.686 - 3TET H44 119 1.486 2.654 2.737 - 3TET H45 120 1.592 2.704 2.299 - 3TET H46 121 1.782 2.584 2.197 - 3TET H47 122 1.891 2.509 2.778 - 3TET H48 123 2.014 2.376 2.924 - 3TET H49 124 2.089 2.149 2.854 - 3TET H50 125 1.887 2.203 2.473 - 3TET H51 126 2.068 1.961 2.707 - 3TET H52 127 2.086 2.012 2.418 - 3TET H53 128 1.936 1.818 2.564 - 3TET H54 129 1.871 1.955 2.481 - 3TET H55 130 1.822 1.929 2.648 - 3TET H56 131 2.077 2.551 2.433 - 3TET H57 132 2.288 2.450 2.336 - 4TET C67 133 2.250 1.934 2.527 - 4TET O7 134 2.276 1.892 2.640 - 4TET C68 135 2.342 1.907 2.415 - 4TET C69 136 2.317 1.956 2.287 - 4TET C70 137 2.395 1.916 2.176 - 4TET C71 138 2.508 1.840 2.193 - 4TET C72 139 2.597 1.808 2.080 - 4TET C73 140 2.738 1.845 2.070 - 4TET C74 141 2.807 1.787 1.964 - 4TET C75 142 2.758 1.679 1.889 - 4TET O8 143 2.841 1.630 1.792 - 4TET C76 144 2.839 1.490 1.765 - 4TET C77 145 2.621 1.645 1.903 - 4TET C78 146 2.538 1.714 1.990 - 4TET C79 147 2.802 1.938 2.173 - 4TET C80 148 2.928 1.907 2.226 - 4TET C81 149 2.992 1.992 2.315 - 4TET C82 150 2.932 2.122 2.330 - 4TET C83 151 2.810 2.152 2.281 - 4TET C84 152 2.739 2.062 2.203 - 4TET C85 153 2.754 2.290 2.304 - 4TET N4 154 2.625 2.278 2.366 - 4TET C86 155 2.745 2.390 2.179 - 4TET C87 156 2.551 1.809 2.328 - 4TET C88 157 2.462 1.835 2.437 - 4TET H58 158 2.227 2.015 2.265 - 4TET H59 159 2.375 1.960 2.079 - 4TET H60 160 2.906 1.823 1.940 - 4TET H61 161 2.741 1.457 1.729 - 4TET H62 162 2.863 1.430 1.852 - 4TET H63 163 2.915 1.456 1.694 - 4TET H64 164 2.580 1.572 1.835 - 4TET H65 165 2.430 1.703 1.996 - 4TET H66 166 2.980 1.816 2.200 - 4TET H67 167 3.082 1.971 2.372 - 4TET H68 168 2.980 2.196 2.393 - 4TET H69 169 2.641 2.091 2.165 - 4TET H70 170 2.821 2.341 2.373 - 4TET H71 171 2.542 2.285 2.306 - 4TET H72 172 2.838 2.383 2.122 - 4TET H73 173 2.734 2.495 2.209 - 4TET H74 174 2.660 2.358 2.117 - 4TET H75 175 2.648 1.761 2.338 - 4TET H76 176 2.498 1.813 2.536 - 5CAP C89 177 2.100 2.332 1.536 - 5CAP O9 178 1.968 2.350 1.590 - 5CAP H77 179 2.181 2.392 1.580 - 5CAP H78 180 2.096 2.356 1.430 - 5CAP H79 181 2.130 2.227 1.545 - 6CAP C90 182 2.454 2.195 2.735 - 6CAP C91 183 2.439 2.339 2.673 - 6CAP C92 184 2.505 2.442 2.762 - 6CAP C93 185 2.291 2.383 2.668 - 6CAP O10 186 2.476 2.343 2.531 - 6CAP C94 187 2.601 2.297 2.500 - 6CAP O11 188 2.696 2.301 2.577 - 6CAP H80 189 2.378 2.169 2.809 - 6CAP H81 190 2.552 2.177 2.782 - 6CAP H82 191 2.446 2.115 2.661 - 6CAP H83 192 2.606 2.414 2.795 - 6CAP H84 193 2.448 2.442 2.855 - 6CAP H85 194 2.502 2.539 2.712 - 6CAP H86 195 2.229 2.306 2.622 - 6CAP H87 196 2.253 2.402 2.768 - 6CAP H88 197 2.284 2.472 2.604 - 4.33759 4.33759 4.33759 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270000.0 - 197 - 1TET C1 1 1.861 2.482 1.762 - 1TET O1 2 1.889 2.480 1.648 - 1TET C2 3 1.730 2.429 1.802 - 1TET C3 4 1.649 2.345 1.717 - 1TET C4 5 1.517 2.308 1.756 - 1TET C5 6 1.464 2.349 1.880 - 1TET C6 7 1.326 2.312 1.914 - 1TET C7 8 1.285 2.272 2.044 - 1TET C8 9 1.154 2.259 2.075 - 1TET C9 10 1.057 2.266 1.983 - 1TET O2 11 0.926 2.243 2.030 - 1TET C10 12 0.819 2.292 1.952 - 1TET C11 13 1.090 2.299 1.850 - 1TET C12 14 1.222 2.312 1.815 - 1TET C13 15 1.379 2.260 2.154 - 1TET C14 16 1.360 2.334 2.275 - 1TET C15 17 1.449 2.319 2.381 - 1TET C16 18 1.559 2.236 2.366 - 1TET C17 19 1.582 2.162 2.251 - 1TET C18 20 1.493 2.183 2.141 - 1TET C19 21 1.701 2.068 2.249 - 1TET N1 22 1.772 2.091 2.120 - 1TET C20 23 1.652 1.918 2.253 - 1TET C21 24 1.537 2.441 1.960 - 1TET C22 25 1.665 2.476 1.922 - 1TET H1 26 1.694 2.324 1.622 - 1TET H2 27 1.460 2.247 1.688 - 1TET H3 28 1.123 2.245 2.178 - 1TET H4 29 0.843 2.390 1.908 - 1TET H5 30 0.732 2.304 2.016 - 1TET H6 31 0.791 2.221 1.873 - 1TET H7 32 1.010 2.307 1.777 - 1TET H8 33 1.241 2.338 1.711 - 1TET H9 34 1.271 2.396 2.280 - 1TET H10 35 1.438 2.361 2.480 - 1TET H11 36 1.627 2.226 2.450 - 1TET H12 37 1.509 2.119 2.055 - 1TET H13 38 1.780 2.085 2.323 - 1TET H14 39 1.718 2.124 2.040 - 1TET H15 40 1.574 1.909 2.177 - 1TET H16 41 1.612 1.893 2.353 - 1TET H17 42 1.734 1.847 2.239 - 1TET H18 43 1.489 2.482 2.048 - 1TET H19 44 1.712 2.549 1.988 - 2TET C23 45 1.905 2.045 2.099 - 2TET O3 46 1.965 1.995 2.192 - 2TET C24 47 1.964 2.048 1.964 - 2TET C25 48 1.921 2.140 1.868 - 2TET C26 49 1.978 2.139 1.745 - 2TET C27 50 2.072 2.054 1.702 - 2TET C28 51 2.120 2.056 1.561 - 2TET C29 52 2.252 2.035 1.517 - 2TET C30 53 2.279 2.025 1.380 - 2TET C31 54 2.178 2.038 1.285 - 2TET O4 55 2.204 2.020 1.148 - 2TET C32 56 2.328 1.960 1.112 - 2TET C33 57 2.049 2.058 1.324 - 2TET C34 58 2.022 2.071 1.461 - 2TET C35 59 2.365 2.016 1.601 - 2TET C36 60 2.443 1.900 1.593 - 2TET C37 61 2.549 1.872 1.674 - 2TET C38 62 2.574 1.964 1.778 - 2TET C39 63 2.499 2.085 1.793 - 2TET C40 64 2.393 2.106 1.702 - 2TET C41 65 2.521 2.178 1.912 - 2TET N2 66 2.393 2.210 1.977 - 2TET C42 67 2.577 2.314 1.861 - 2TET C43 68 2.122 1.962 1.798 - 2TET C44 69 2.065 1.964 1.924 - 2TET H20 70 1.843 2.208 1.902 - 2TET H21 71 1.938 2.207 1.670 - 2TET H22 72 2.380 2.006 1.346 - 2TET H23 73 2.352 1.864 1.159 - 2TET H24 74 2.411 2.028 1.135 - 2TET H25 75 2.329 1.951 1.003 - 2TET H26 76 1.969 2.064 1.249 - 2TET H27 77 1.918 2.091 1.486 - 2TET H28 78 2.415 1.821 1.525 - 2TET H29 79 2.617 1.788 1.664 - 2TET H30 80 2.652 1.934 1.846 - 2TET H31 81 2.336 2.197 1.709 - 2TET H32 82 2.590 2.138 1.987 - 2TET H33 83 2.307 2.197 1.925 - 2TET H34 84 2.517 2.344 1.775 - 2TET H35 85 2.683 2.308 1.833 - 2TET H36 86 2.577 2.389 1.941 - 2TET H37 87 2.200 1.895 1.765 - 2TET H38 88 2.096 1.896 2.003 - 3TET C45 89 2.389 2.242 2.110 - 3TET O5 90 2.491 2.235 2.180 - 3TET C46 91 2.260 2.292 2.167 - 3TET C47 92 2.149 2.316 2.088 - 3TET C48 93 2.039 2.380 2.146 - 3TET C49 94 2.032 2.416 2.286 - 3TET C50 95 1.907 2.484 2.335 - 3TET C51 96 1.846 2.464 2.464 - 3TET C52 97 1.725 2.525 2.493 - 3TET C53 98 1.655 2.608 2.405 - 3TET O6 99 1.531 2.649 2.441 - 3TET C54 100 1.443 2.713 2.353 - 3TET C55 101 1.723 2.637 2.284 - 3TET C56 102 1.841 2.574 2.247 - 3TET C57 103 1.907 2.388 2.576 - 3TET C58 104 1.953 2.457 2.685 - 3TET C59 105 2.023 2.381 2.786 - 3TET C60 106 2.040 2.245 2.778 - 3TET C61 107 1.993 2.181 2.661 - 3TET C62 108 1.925 2.248 2.562 - 3TET C63 109 2.012 2.027 2.641 - 3TET N3 110 2.108 2.007 2.529 - 3TET C64 111 1.880 1.947 2.619 - 3TET C65 112 2.144 2.386 2.365 - 3TET C66 113 2.253 2.320 2.306 - 3TET H39 114 2.137 2.284 1.985 - 3TET H40 115 1.951 2.396 2.084 - 3TET H41 116 1.681 2.523 2.592 - 3TET H42 117 1.430 2.656 2.259 - 3TET H43 118 1.481 2.810 2.319 - 3TET H44 119 1.343 2.726 2.395 - 3TET H45 120 1.680 2.707 2.213 - 3TET H46 121 1.885 2.584 2.149 - 3TET H47 122 1.948 2.564 2.698 - 3TET H48 123 2.054 2.432 2.877 - 3TET H49 124 2.094 2.195 2.857 - 3TET H50 125 1.886 2.208 2.468 - 3TET H51 126 2.049 1.986 2.735 - 3TET H52 127 2.079 2.033 2.435 - 3TET H53 128 1.832 1.967 2.523 - 3TET H54 129 1.817 1.972 2.705 - 3TET H55 130 1.899 1.839 2.617 - 3TET H56 131 2.151 2.422 2.467 - 3TET H57 132 2.341 2.301 2.367 - 4TET C67 133 2.244 1.974 2.551 - 4TET O7 134 2.287 1.965 2.665 - 4TET C68 135 2.335 1.938 2.436 - 4TET C69 136 2.303 1.974 2.304 - 4TET C70 137 2.371 1.929 2.191 - 4TET C71 138 2.486 1.848 2.215 - 4TET C72 139 2.561 1.783 2.108 - 4TET C73 140 2.707 1.783 2.095 - 4TET C74 141 2.768 1.710 1.994 - 4TET C75 142 2.695 1.624 1.907 - 4TET O8 143 2.743 1.553 1.799 - 4TET C76 144 2.884 1.572 1.772 - 4TET C77 145 2.554 1.624 1.924 - 4TET C78 146 2.490 1.696 2.024 - 4TET C79 147 2.796 1.868 2.181 - 4TET C80 148 2.917 1.810 2.235 - 4TET C81 149 2.999 1.879 2.316 - 4TET C82 150 2.959 2.008 2.360 - 4TET C83 151 2.846 2.070 2.303 - 4TET C84 152 2.771 1.994 2.213 - 4TET C85 153 2.817 2.212 2.343 - 4TET N4 154 2.684 2.226 2.392 - 4TET C86 155 2.846 2.296 2.228 - 4TET C87 156 2.526 1.815 2.346 - 4TET C88 157 2.447 1.861 2.453 - 4TET H58 158 2.214 2.035 2.291 - 4TET H59 159 2.336 1.969 2.097 - 4TET H60 160 2.875 1.714 1.980 - 4TET H61 161 2.914 1.677 1.756 - 4TET H62 162 2.902 1.520 1.678 - 4TET H63 163 2.952 1.532 1.849 - 4TET H64 164 2.505 1.557 1.855 - 4TET H65 165 2.383 1.691 2.034 - 4TET H66 166 2.945 1.709 2.207 - 4TET H67 167 3.088 1.831 2.357 - 4TET H68 168 3.021 2.059 2.433 - 4TET H69 169 2.683 2.041 2.170 - 4TET H70 170 2.897 2.250 2.409 - 4TET H71 171 2.607 2.237 2.327 - 4TET H72 172 2.940 2.281 2.174 - 4TET H73 173 2.843 2.401 2.258 - 4TET H74 174 2.757 2.298 2.165 - 4TET H75 175 2.620 1.762 2.358 - 4TET H76 176 2.476 1.827 2.552 - 5CAP C89 177 2.039 2.627 1.823 - 5CAP O9 178 1.935 2.538 1.860 - 5CAP H77 179 2.120 2.568 1.779 - 5CAP H78 180 2.079 2.686 1.907 - 5CAP H79 181 2.006 2.698 1.746 - 6CAP C90 182 2.558 2.447 2.717 - 6CAP C91 183 2.480 2.328 2.669 - 6CAP C92 184 2.339 2.369 2.628 - 6CAP C93 185 2.480 2.219 2.773 - 6CAP O10 186 2.527 2.273 2.545 - 6CAP C94 187 2.655 2.240 2.530 - 6CAP O11 188 2.742 2.232 2.619 - 6CAP H80 189 2.516 2.495 2.806 - 6CAP H81 190 2.562 2.523 2.638 - 6CAP H82 191 2.661 2.420 2.741 - 6CAP H83 192 2.282 2.285 2.587 - 6CAP H84 193 2.335 2.453 2.558 - 6CAP H85 194 2.288 2.402 2.719 - 6CAP H86 195 2.410 2.248 2.852 - 6CAP H87 196 2.463 2.116 2.741 - 6CAP H88 197 2.578 2.214 2.821 - 4.33494 4.33494 4.33494 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272000.0 - 197 - 1TET C1 1 1.980 2.385 1.736 - 1TET O1 2 2.061 2.424 1.820 - 1TET C2 3 1.834 2.365 1.783 - 1TET C3 4 1.738 2.301 1.704 - 1TET C4 5 1.597 2.300 1.737 - 1TET C5 6 1.550 2.371 1.847 - 1TET C6 7 1.405 2.376 1.883 - 1TET C7 8 1.353 2.342 2.013 - 1TET C8 9 1.215 2.347 2.029 - 1TET C9 10 1.126 2.375 1.926 - 1TET O2 11 0.998 2.375 1.971 - 1TET C10 12 0.904 2.371 1.867 - 1TET C11 13 1.174 2.406 1.804 - 1TET C12 14 1.312 2.419 1.783 - 1TET C13 15 1.430 2.289 2.128 - 1TET C14 16 1.411 2.353 2.253 - 1TET C15 17 1.494 2.309 2.358 - 1TET C16 18 1.581 2.205 2.354 - 1TET C17 19 1.586 2.134 2.234 - 1TET C18 20 1.508 2.179 2.124 - 1TET C19 21 1.653 2.004 2.237 - 1TET N1 22 1.736 1.988 2.117 - 1TET C20 23 1.547 1.901 2.226 - 1TET C21 24 1.645 2.435 1.928 - 1TET C22 25 1.783 2.431 1.902 - 1TET H1 26 1.776 2.253 1.615 - 1TET H2 27 1.531 2.252 1.665 - 1TET H3 28 1.177 2.323 2.127 - 1TET H4 29 0.811 2.344 1.918 - 1TET H5 30 0.921 2.295 1.791 - 1TET H6 31 0.883 2.466 1.817 - 1TET H7 32 1.110 2.427 1.718 - 1TET H8 33 1.353 2.442 1.684 - 1TET H9 34 1.354 2.444 2.268 - 1TET H10 35 1.486 2.354 2.456 - 1TET H11 36 1.633 2.171 2.442 - 1TET H12 37 1.517 2.133 2.026 - 1TET H13 38 1.715 1.994 2.326 - 1TET H14 39 1.684 1.991 2.028 - 1TET H15 40 1.592 1.802 2.227 - 1TET H16 41 1.485 1.912 2.136 - 1TET H17 42 1.487 1.895 2.317 - 1TET H18 43 1.605 2.488 2.013 - 1TET H19 44 1.858 2.483 1.961 - 2TET C23 45 1.873 1.973 2.110 - 2TET O3 46 1.937 1.962 2.213 - 2TET C24 47 1.953 1.977 1.984 - 2TET C25 48 1.894 2.019 1.862 - 2TET C26 49 1.963 2.026 1.738 - 2TET C27 50 2.089 1.975 1.728 - 2TET C28 51 2.154 1.970 1.593 - 2TET C29 52 2.292 1.994 1.566 - 2TET C30 53 2.323 1.973 1.433 - 2TET C31 54 2.236 1.936 1.330 - 2TET O4 55 2.288 1.919 1.204 - 2TET C32 56 2.205 1.870 1.096 - 2TET C33 57 2.103 1.907 1.363 - 2TET C34 58 2.062 1.924 1.498 - 2TET C35 59 2.400 2.035 1.657 - 2TET C36 60 2.522 1.968 1.656 - 2TET C37 61 2.626 2.009 1.745 - 2TET C38 62 2.598 2.117 1.830 - 2TET C39 63 2.478 2.180 1.830 - 2TET C40 64 2.378 2.139 1.744 - 2TET C41 65 2.461 2.304 1.916 - 2TET N2 66 2.350 2.287 2.005 - 2TET C42 67 2.438 2.419 1.824 - 2TET C43 68 2.152 1.925 1.842 - 2TET C44 69 2.084 1.931 1.972 - 2TET H20 70 1.797 2.068 1.855 - 2TET H21 71 1.906 2.062 1.654 - 2TET H22 72 2.426 1.999 1.409 - 2TET H23 73 2.150 1.783 1.133 - 2TET H24 74 2.267 1.867 1.005 - 2TET H25 75 2.130 1.947 1.071 - 2TET H26 76 2.023 1.882 1.295 - 2TET H27 77 1.959 1.897 1.516 - 2TET H28 78 2.541 1.879 1.596 - 2TET H29 79 2.726 1.968 1.748 - 2TET H30 80 2.679 2.136 1.901 - 2TET H31 81 2.284 2.193 1.757 - 2TET H32 82 2.552 2.323 1.974 - 2TET H33 83 2.261 2.258 1.965 - 2TET H34 84 2.343 2.429 1.772 - 2TET H35 85 2.513 2.436 1.746 - 2TET H36 86 2.430 2.506 1.891 - 2TET H37 87 2.253 1.884 1.839 - 2TET H38 88 2.135 1.886 2.056 - 3TET C45 89 2.346 2.304 2.144 - 3TET O5 90 2.445 2.316 2.210 - 3TET C46 91 2.209 2.317 2.212 - 3TET C47 92 2.084 2.303 2.156 - 3TET C48 93 1.967 2.340 2.218 - 3TET C49 94 1.968 2.399 2.341 - 3TET C50 95 1.842 2.465 2.402 - 3TET C51 96 1.801 2.448 2.541 - 3TET C52 97 1.684 2.522 2.578 - 3TET C53 98 1.613 2.608 2.495 - 3TET O6 99 1.502 2.659 2.550 - 3TET C54 100 1.460 2.781 2.487 - 3TET C55 101 1.655 2.623 2.362 - 3TET C56 102 1.769 2.553 2.323 - 3TET C57 103 1.871 2.356 2.637 - 3TET C58 104 1.885 2.398 2.772 - 3TET C59 105 1.953 2.314 2.866 - 3TET C60 106 2.008 2.189 2.820 - 3TET C61 107 1.981 2.146 2.693 - 3TET C62 108 1.910 2.227 2.602 - 3TET C63 109 2.037 2.013 2.652 - 3TET N3 110 2.134 2.023 2.547 - 3TET C64 111 1.926 1.918 2.599 - 3TET C65 112 2.091 2.411 2.407 - 3TET C66 113 2.211 2.370 2.343 - 3TET H39 114 2.072 2.259 2.057 - 3TET H40 115 1.875 2.323 2.164 - 3TET H41 116 1.634 2.507 2.673 - 3TET H42 117 1.395 2.759 2.401 - 3TET H43 118 1.548 2.837 2.456 - 3TET H44 119 1.408 2.845 2.559 - 3TET H45 120 1.605 2.676 2.281 - 3TET H46 121 1.803 2.574 2.222 - 3TET H47 122 1.850 2.493 2.810 - 3TET H48 123 1.968 2.340 2.970 - 3TET H49 124 2.064 2.131 2.892 - 3TET H50 125 1.898 2.192 2.499 - 3TET H51 126 2.083 1.965 2.738 - 3TET H52 127 2.106 2.059 2.455 - 3TET H53 128 1.884 1.951 2.503 - 3TET H54 129 1.845 1.915 2.672 - 3TET H55 130 1.970 1.819 2.586 - 3TET H56 131 2.089 2.444 2.511 - 3TET H57 132 2.301 2.383 2.402 - 4TET C67 133 2.255 1.951 2.548 - 4TET O7 134 2.287 1.895 2.651 - 4TET C68 135 2.341 1.948 2.426 - 4TET C69 136 2.300 1.977 2.293 - 4TET C70 137 2.385 1.945 2.183 - 4TET C71 138 2.506 1.882 2.201 - 4TET C72 139 2.586 1.828 2.092 - 4TET C73 140 2.732 1.834 2.074 - 4TET C74 141 2.789 1.774 1.959 - 4TET C75 142 2.711 1.710 1.863 - 4TET O8 143 2.784 1.653 1.757 - 4TET C76 144 2.708 1.597 1.647 - 4TET C77 145 2.567 1.696 1.883 - 4TET C78 146 2.513 1.752 1.997 - 4TET C79 147 2.815 1.927 2.160 - 4TET C80 148 2.947 1.891 2.192 - 4TET C81 149 3.029 1.973 2.268 - 4TET C82 150 2.974 2.090 2.320 - 4TET C83 151 2.843 2.133 2.278 - 4TET C84 152 2.766 2.053 2.202 - 4TET C85 153 2.797 2.272 2.319 - 4TET N4 154 2.670 2.250 2.387 - 4TET C86 155 2.778 2.360 2.200 - 4TET C87 156 2.549 1.867 2.339 - 4TET C88 157 2.473 1.913 2.445 - 4TET H58 158 2.199 2.014 2.279 - 4TET H59 159 2.353 1.952 2.079 - 4TET H60 160 2.896 1.779 1.940 - 4TET H61 161 2.661 1.683 1.598 - 4TET H62 162 2.633 1.519 1.669 - 4TET H63 163 2.772 1.553 1.571 - 4TET H64 164 2.506 1.636 1.818 - 4TET H65 165 2.405 1.743 2.006 - 4TET H66 166 2.977 1.794 2.154 - 4TET H67 167 3.130 1.939 2.286 - 4TET H68 168 3.031 2.157 2.384 - 4TET H69 169 2.666 2.078 2.167 - 4TET H70 170 2.867 2.326 2.384 - 4TET H71 171 2.586 2.273 2.334 - 4TET H72 172 2.693 2.320 2.144 - 4TET H73 173 2.866 2.353 2.136 - 4TET H74 174 2.768 2.463 2.234 - 4TET H75 175 2.642 1.816 2.363 - 4TET H76 176 2.510 1.895 2.546 - 5CAP C89 177 2.135 2.399 1.555 - 5CAP O9 178 2.006 2.358 1.602 - 5CAP H77 179 2.165 2.503 1.572 - 5CAP H78 180 2.144 2.388 1.447 - 5CAP H79 181 2.209 2.338 1.607 - 6CAP C90 182 2.507 2.166 2.768 - 6CAP C91 183 2.482 2.300 2.695 - 6CAP C92 184 2.545 2.408 2.781 - 6CAP C93 185 2.333 2.314 2.686 - 6CAP O10 186 2.532 2.300 2.564 - 6CAP C94 187 2.657 2.267 2.523 - 6CAP O11 188 2.753 2.253 2.592 - 6CAP H80 189 2.614 2.166 2.791 - 6CAP H81 190 2.486 2.076 2.710 - 6CAP H82 191 2.455 2.156 2.864 - 6CAP H83 192 2.479 2.425 2.866 - 6CAP H84 193 2.543 2.506 2.733 - 6CAP H85 194 2.645 2.377 2.812 - 6CAP H86 195 2.286 2.317 2.784 - 6CAP H87 196 2.305 2.410 2.639 - 6CAP H88 197 2.288 2.236 2.625 - 4.32967 4.32967 4.32967 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276000.0 - 197 - 1TET C1 1 2.007 2.557 1.896 - 1TET O1 2 2.096 2.486 1.858 - 1TET C2 3 1.868 2.510 1.873 - 1TET C3 4 1.840 2.408 1.784 - 1TET C4 5 1.707 2.367 1.762 - 1TET C5 6 1.605 2.407 1.849 - 1TET C6 7 1.467 2.351 1.833 - 1TET C7 8 1.388 2.299 1.937 - 1TET C8 9 1.256 2.257 1.921 - 1TET C9 10 1.199 2.254 1.795 - 1TET O2 11 1.070 2.212 1.788 - 1TET C10 12 0.997 2.216 1.661 - 1TET C11 13 1.277 2.296 1.682 - 1TET C12 14 1.407 2.351 1.704 - 1TET C13 15 1.440 2.286 2.075 - 1TET C14 16 1.390 2.361 2.182 - 1TET C15 17 1.443 2.353 2.305 - 1TET C16 18 1.554 2.270 2.332 - 1TET C17 19 1.603 2.189 2.228 - 1TET C18 20 1.542 2.201 2.100 - 1TET C19 21 1.720 2.097 2.260 - 1TET N1 22 1.796 2.071 2.138 - 1TET C20 23 1.660 1.965 2.303 - 1TET C21 24 1.634 2.510 1.941 - 1TET C22 25 1.765 2.566 1.948 - 1TET H1 26 1.913 2.357 1.722 - 1TET H2 27 1.689 2.302 1.678 - 1TET H3 28 1.196 2.221 2.004 - 1TET H4 29 1.024 2.124 1.606 - 1TET H5 30 1.022 2.299 1.594 - 1TET H6 31 0.888 2.221 1.673 - 1TET H7 32 1.236 2.295 1.581 - 1TET H8 33 1.459 2.390 1.617 - 1TET H9 34 1.308 2.428 2.159 - 1TET H10 35 1.399 2.426 2.371 - 1TET H11 36 1.612 2.286 2.422 - 1TET H12 37 1.585 2.144 2.019 - 1TET H13 38 1.785 2.136 2.339 - 1TET H14 39 1.759 2.103 2.049 - 1TET H15 40 1.615 1.977 2.403 - 1TET H16 41 1.735 1.888 2.320 - 1TET H17 42 1.580 1.934 2.235 - 1TET H18 43 1.553 2.559 1.996 - 1TET H19 44 1.779 2.648 2.017 - 2TET C23 45 1.923 2.011 2.127 - 2TET O3 46 1.981 1.969 2.222 - 2TET C24 47 1.968 1.981 1.989 - 2TET C25 48 1.903 2.031 1.878 - 2TET C26 49 1.954 2.015 1.748 - 2TET C27 50 2.075 1.945 1.728 - 2TET C28 51 2.122 1.924 1.585 - 2TET C29 52 2.259 1.942 1.548 - 2TET C30 53 2.293 1.922 1.414 - 2TET C31 54 2.197 1.886 1.316 - 2TET O4 55 2.240 1.871 1.188 - 2TET C32 56 2.141 1.874 1.086 - 2TET C33 57 2.066 1.866 1.353 - 2TET C34 58 2.023 1.885 1.483 - 2TET C35 59 2.373 2.002 1.634 - 2TET C36 60 2.499 1.941 1.632 - 2TET C37 61 2.599 1.979 1.719 - 2TET C38 62 2.580 2.089 1.806 - 2TET C39 63 2.456 2.162 1.799 - 2TET C40 64 2.353 2.111 1.726 - 2TET C41 65 2.433 2.289 1.885 - 2TET N2 66 2.312 2.284 1.963 - 2TET C42 67 2.426 2.413 1.794 - 2TET C43 68 2.147 1.897 1.839 - 2TET C44 69 2.096 1.918 1.968 - 2TET H20 70 1.809 2.083 1.870 - 2TET H21 71 1.899 2.062 1.667 - 2TET H22 72 2.394 1.930 1.378 - 2TET H23 73 2.190 1.860 0.990 - 2TET H24 74 2.086 1.969 1.081 - 2TET H25 75 2.067 1.793 1.094 - 2TET H26 76 1.986 1.833 1.287 - 2TET H27 77 1.921 1.875 1.516 - 2TET H28 78 2.512 1.860 1.561 - 2TET H29 79 2.700 1.938 1.719 - 2TET H30 80 2.661 2.130 1.865 - 2TET H31 81 2.257 2.160 1.733 - 2TET H32 82 2.519 2.312 1.947 - 2TET H33 83 2.235 2.341 1.926 - 2TET H34 84 2.335 2.420 1.734 - 2TET H35 85 2.519 2.415 1.736 - 2TET H36 86 2.419 2.502 1.858 - 2TET H37 87 2.244 1.852 1.824 - 2TET H38 88 2.154 1.893 2.055 - 3TET C45 89 2.308 2.278 2.101 - 3TET O5 90 2.414 2.257 2.160 - 3TET C46 91 2.187 2.315 2.180 - 3TET C47 92 2.056 2.310 2.117 - 3TET C48 93 1.941 2.352 2.187 - 3TET C49 94 1.944 2.395 2.324 - 3TET C50 95 1.825 2.452 2.394 - 3TET C51 96 1.795 2.437 2.537 - 3TET C52 97 1.687 2.504 2.590 - 3TET C53 98 1.604 2.584 2.509 - 3TET O6 99 1.497 2.657 2.547 - 3TET C54 100 1.469 2.659 2.682 - 3TET C55 101 1.627 2.595 2.371 - 3TET C56 102 1.740 2.536 2.317 - 3TET C57 103 1.877 2.355 2.630 - 3TET C58 104 1.928 2.415 2.751 - 3TET C59 105 2.003 2.341 2.844 - 3TET C60 106 2.033 2.206 2.819 - 3TET C61 107 1.998 2.149 2.695 - 3TET C62 108 1.920 2.224 2.600 - 3TET C63 109 2.033 2.002 2.671 - 3TET N3 110 2.130 1.988 2.559 - 3TET C64 111 1.914 1.914 2.636 - 3TET C65 112 2.076 2.396 2.382 - 3TET C66 113 2.190 2.352 2.312 - 3TET H39 114 2.039 2.279 2.014 - 3TET H40 115 1.844 2.353 2.138 - 3TET H41 116 1.672 2.496 2.698 - 3TET H42 117 1.384 2.725 2.704 - 3TET H43 118 1.551 2.706 2.738 - 3TET H44 119 1.440 2.561 2.719 - 3TET H45 120 1.556 2.649 2.310 - 3TET H46 121 1.763 2.551 2.212 - 3TET H47 122 1.918 2.522 2.770 - 3TET H48 123 2.034 2.386 2.937 - 3TET H49 124 2.084 2.150 2.897 - 3TET H50 125 1.893 2.182 2.504 - 3TET H51 126 2.086 1.957 2.754 - 3TET H52 127 2.087 1.988 2.467 - 3TET H53 128 1.855 1.909 2.727 - 3TET H54 129 1.948 1.814 2.608 - 3TET H55 130 1.857 1.948 2.549 - 3TET H56 131 2.092 2.436 2.482 - 3TET H57 132 2.286 2.352 2.361 - 4TET C67 133 2.269 1.952 2.570 - 4TET O7 134 2.318 1.931 2.683 - 4TET C68 135 2.355 1.907 2.451 - 4TET C69 136 2.313 1.952 2.324 - 4TET C70 137 2.379 1.917 2.213 - 4TET C71 138 2.487 1.833 2.221 - 4TET C72 139 2.550 1.788 2.100 - 4TET C73 140 2.684 1.814 2.062 - 4TET C74 141 2.733 1.756 1.944 - 4TET C75 142 2.654 1.677 1.859 - 4TET O8 143 2.710 1.629 1.744 - 4TET C76 144 2.629 1.538 1.663 - 4TET C77 145 2.518 1.661 1.893 - 4TET C78 146 2.467 1.713 2.016 - 4TET C79 147 2.776 1.903 2.143 - 4TET C80 148 2.894 1.856 2.192 - 4TET C81 149 2.977 1.939 2.270 - 4TET C82 150 2.937 2.069 2.293 - 4TET C83 151 2.816 2.116 2.251 - 4TET C84 152 2.732 2.031 2.174 - 4TET C85 153 2.782 2.256 2.271 - 4TET N4 154 2.654 2.274 2.339 - 4TET C86 155 2.782 2.335 2.144 - 4TET C87 156 2.536 1.790 2.346 - 4TET C88 157 2.465 1.831 2.461 - 4TET H58 158 2.231 2.025 2.320 - 4TET H59 159 2.345 1.966 2.122 - 4TET H60 160 2.837 1.777 1.921 - 4TET H61 161 2.692 1.495 1.584 - 4TET H62 162 2.549 1.600 1.621 - 4TET H63 163 2.584 1.457 1.719 - 4TET H64 164 2.443 1.618 1.827 - 4TET H65 165 2.364 1.699 2.049 - 4TET H66 166 2.931 1.764 2.149 - 4TET H67 167 3.072 1.901 2.308 - 4TET H68 168 3.004 2.139 2.342 - 4TET H69 169 2.638 2.063 2.132 - 4TET H70 170 2.859 2.299 2.336 - 4TET H71 171 2.567 2.275 2.285 - 4TET H72 172 2.884 2.359 2.113 - 4TET H73 173 2.725 2.428 2.156 - 4TET H74 174 2.744 2.282 2.057 - 4TET H75 175 2.625 1.729 2.351 - 4TET H76 176 2.504 1.800 2.558 - 5CAP C89 177 2.163 2.727 1.969 - 5CAP O9 178 2.027 2.675 1.964 - 5CAP H77 179 2.163 2.795 2.055 - 5CAP H78 180 2.190 2.783 1.879 - 5CAP H79 181 2.236 2.646 1.985 - 6CAP C90 182 2.525 2.449 2.738 - 6CAP C91 183 2.480 2.322 2.662 - 6CAP C92 184 2.324 2.328 2.668 - 6CAP C93 185 2.529 2.192 2.729 - 6CAP O10 186 2.513 2.332 2.521 - 6CAP C94 187 2.636 2.307 2.475 - 6CAP O11 188 2.739 2.324 2.541 - 6CAP H80 189 2.496 2.442 2.843 - 6CAP H81 190 2.482 2.544 2.703 - 6CAP H82 191 2.634 2.455 2.727 - 6CAP H83 192 2.287 2.424 2.629 - 6CAP H84 193 2.301 2.334 2.775 - 6CAP H85 194 2.274 2.243 2.622 - 6CAP H86 195 2.459 2.161 2.807 - 6CAP H87 196 2.532 2.121 2.645 - 6CAP H88 197 2.632 2.198 2.767 - 4.34229 4.34229 4.34229 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290000.0 - 197 - 1TET C1 1 1.892 2.449 1.697 - 1TET O1 2 1.926 2.385 1.600 - 1TET C2 3 1.752 2.428 1.749 - 1TET C3 4 1.665 2.345 1.673 - 1TET C4 5 1.534 2.323 1.706 - 1TET C5 6 1.483 2.371 1.829 - 1TET C6 7 1.341 2.359 1.871 - 1TET C7 8 1.295 2.326 1.999 - 1TET C8 9 1.161 2.320 2.027 - 1TET C9 10 1.068 2.340 1.923 - 1TET O2 11 0.931 2.327 1.929 - 1TET C10 12 0.870 2.254 2.039 - 1TET C11 13 1.110 2.363 1.798 - 1TET C12 14 1.247 2.374 1.770 - 1TET C13 15 1.384 2.298 2.119 - 1TET C14 16 1.358 2.371 2.237 - 1TET C15 17 1.433 2.345 2.349 - 1TET C16 18 1.541 2.258 2.352 - 1TET C17 19 1.572 2.187 2.232 - 1TET C18 20 1.495 2.214 2.117 - 1TET C19 21 1.689 2.089 2.244 - 1TET N1 22 1.778 2.073 2.131 - 1TET C20 23 1.628 1.955 2.278 - 1TET C21 24 1.571 2.445 1.910 - 1TET C22 25 1.702 2.472 1.873 - 1TET H1 26 1.699 2.300 1.580 - 1TET H2 27 1.470 2.262 1.643 - 1TET H3 28 1.126 2.295 2.126 - 1TET H4 29 0.899 2.297 2.135 - 1TET H5 30 0.902 2.149 2.044 - 1TET H6 31 0.761 2.263 2.029 - 1TET H7 32 1.037 2.368 1.718 - 1TET H8 33 1.290 2.390 1.673 - 1TET H9 34 1.280 2.447 2.236 - 1TET H10 35 1.414 2.396 2.443 - 1TET H11 36 1.590 2.240 2.448 - 1TET H12 37 1.520 2.149 2.034 - 1TET H13 38 1.748 2.133 2.325 - 1TET H14 39 1.736 2.054 2.041 - 1TET H15 40 1.552 1.929 2.202 - 1TET H16 41 1.584 1.952 2.377 - 1TET H17 42 1.705 1.878 2.265 - 1TET H18 43 1.529 2.485 2.001 - 1TET H19 44 1.761 2.528 1.944 - 2TET C23 45 1.915 2.079 2.128 - 2TET O3 46 1.983 2.076 2.231 - 2TET C24 47 1.977 2.059 1.994 - 2TET C25 48 1.926 2.114 1.878 - 2TET C26 49 1.977 2.086 1.750 - 2TET C27 50 2.098 2.012 1.737 - 2TET C28 51 2.155 1.993 1.601 - 2TET C29 52 2.293 1.989 1.579 - 2TET C30 53 2.342 1.949 1.455 - 2TET C31 54 2.255 1.922 1.350 - 2TET O4 55 2.313 1.895 1.229 - 2TET C32 56 2.237 1.835 1.118 - 2TET C33 57 2.117 1.929 1.368 - 2TET C34 58 2.068 1.970 1.496 - 2TET C35 59 2.397 2.026 1.673 - 2TET C36 60 2.504 1.935 1.697 - 2TET C37 61 2.606 1.969 1.784 - 2TET C38 62 2.603 2.091 1.851 - 2TET C39 63 2.499 2.176 1.835 - 2TET C40 64 2.393 2.143 1.746 - 2TET C41 65 2.500 2.310 1.905 - 2TET N2 66 2.373 2.317 1.976 - 2TET C42 67 2.512 2.436 1.811 - 2TET C43 68 2.152 1.957 1.855 - 2TET C44 69 2.090 1.978 1.977 - 2TET H20 70 1.833 2.169 1.887 - 2TET H21 71 1.917 2.124 1.667 - 2TET H22 72 2.449 1.936 1.441 - 2TET H23 73 2.307 1.814 1.037 - 2TET H24 74 2.171 1.916 1.084 - 2TET H25 75 2.179 1.748 1.146 - 2TET H26 76 2.046 1.913 1.288 - 2TET H27 77 1.961 1.964 1.515 - 2TET H28 78 2.521 1.839 1.649 - 2TET H29 79 2.693 1.903 1.786 - 2TET H30 80 2.676 2.114 1.927 - 2TET H31 81 2.311 2.214 1.742 - 2TET H32 82 2.581 2.314 1.978 - 2TET H33 83 2.292 2.345 1.920 - 2TET H34 84 2.611 2.444 1.767 - 2TET H35 85 2.493 2.529 1.868 - 2TET H36 86 2.440 2.429 1.730 - 2TET H37 87 2.243 1.896 1.846 - 2TET H38 88 2.128 1.931 2.068 - 3TET C45 89 2.354 2.331 2.110 - 3TET O5 90 2.452 2.319 2.182 - 3TET C46 91 2.226 2.367 2.173 - 3TET C47 92 2.107 2.355 2.102 - 3TET C48 93 1.982 2.391 2.162 - 3TET C49 94 1.976 2.437 2.294 - 3TET C50 95 1.846 2.476 2.364 - 3TET C51 96 1.817 2.471 2.506 - 3TET C52 97 1.696 2.524 2.559 - 3TET C53 98 1.618 2.605 2.479 - 3TET O6 99 1.515 2.664 2.545 - 3TET C54 100 1.421 2.748 2.470 - 3TET C55 101 1.643 2.615 2.343 - 3TET C56 102 1.752 2.544 2.289 - 3TET C57 103 1.899 2.389 2.599 - 3TET C58 104 1.928 2.436 2.723 - 3TET C59 105 1.999 2.360 2.810 - 3TET C60 106 2.045 2.238 2.776 - 3TET C61 107 2.013 2.181 2.653 - 3TET C62 108 1.942 2.260 2.561 - 3TET C63 109 2.044 2.039 2.613 - 3TET N3 110 2.152 2.024 2.519 - 3TET C64 111 1.919 1.952 2.559 - 3TET C65 112 2.100 2.445 2.362 - 3TET C66 113 2.221 2.408 2.308 - 3TET H39 114 2.114 2.321 1.999 - 3TET H40 115 1.888 2.386 2.107 - 3TET H41 116 1.666 2.516 2.663 - 3TET H42 117 1.375 2.689 2.390 - 3TET H43 118 1.475 2.831 2.425 - 3TET H44 119 1.339 2.792 2.528 - 3TET H45 120 1.585 2.671 2.269 - 3TET H46 121 1.767 2.557 2.183 - 3TET H47 122 1.902 2.538 2.750 - 3TET H48 123 2.013 2.410 2.906 - 3TET H49 124 2.093 2.168 2.846 - 3TET H50 125 1.937 2.216 2.462 - 3TET H51 126 2.075 1.990 2.706 - 3TET H52 127 2.146 2.079 2.432 - 3TET H53 128 1.909 1.980 2.454 - 3TET H54 129 1.824 1.984 2.602 - 3TET H55 130 1.939 1.844 2.572 - 3TET H56 131 2.097 2.477 2.465 - 3TET H57 132 2.314 2.399 2.363 - 4TET C67 133 2.255 1.932 2.528 - 4TET O7 134 2.261 1.862 2.630 - 4TET C68 135 2.352 1.909 2.420 - 4TET C69 136 2.330 1.959 2.294 - 4TET C70 137 2.406 1.917 2.181 - 4TET C71 138 2.508 1.820 2.198 - 4TET C72 139 2.575 1.769 2.074 - 4TET C73 140 2.707 1.783 2.053 - 4TET C74 141 2.770 1.708 1.952 - 4TET C75 142 2.703 1.615 1.876 - 4TET O8 143 2.769 1.535 1.791 - 4TET C76 144 2.883 1.589 1.720 - 4TET C77 145 2.564 1.610 1.889 - 4TET C78 146 2.496 1.696 1.977 - 4TET C79 147 2.794 1.867 2.139 - 4TET C80 148 2.914 1.811 2.189 - 4TET C81 149 2.997 1.884 2.274 - 4TET C82 150 2.960 2.009 2.327 - 4TET C83 151 2.834 2.066 2.285 - 4TET C84 152 2.757 1.997 2.184 - 4TET C85 153 2.787 2.211 2.324 - 4TET N4 154 2.651 2.210 2.379 - 4TET C86 155 2.791 2.307 2.209 - 4TET C87 156 2.529 1.776 2.326 - 4TET C88 157 2.454 1.815 2.434 - 4TET H58 158 2.248 2.027 2.272 - 4TET H59 159 2.378 1.956 2.083 - 4TET H60 160 2.877 1.709 1.932 - 4TET H61 161 2.868 1.697 1.714 - 4TET H62 162 2.891 1.547 1.620 - 4TET H63 163 2.972 1.565 1.780 - 4TET H64 164 2.520 1.536 1.822 - 4TET H65 165 2.389 1.702 1.989 - 4TET H66 166 2.950 1.713 2.159 - 4TET H67 167 3.089 1.837 2.310 - 4TET H68 168 3.027 2.061 2.394 - 4TET H69 169 2.666 2.048 2.153 - 4TET H70 170 2.853 2.256 2.399 - 4TET H71 171 2.582 2.272 2.336 - 4TET H72 172 2.741 2.396 2.245 - 4TET H73 173 2.744 2.270 2.116 - 4TET H74 174 2.895 2.331 2.186 - 4TET H75 175 2.608 1.701 2.334 - 4TET H76 176 2.476 1.770 2.530 - 5CAP C89 177 2.114 2.548 1.719 - 5CAP O9 178 1.978 2.536 1.767 - 5CAP H77 179 2.166 2.455 1.743 - 5CAP H78 180 2.174 2.617 1.778 - 5CAP H79 181 2.121 2.576 1.614 - 6CAP C90 182 2.570 2.378 2.752 - 6CAP C91 183 2.476 2.279 2.681 - 6CAP C92 184 2.338 2.345 2.667 - 6CAP C93 185 2.460 2.142 2.756 - 6CAP O10 186 2.511 2.256 2.548 - 6CAP C94 187 2.629 2.198 2.511 - 6CAP O11 188 2.715 2.167 2.586 - 6CAP H80 189 2.671 2.338 2.744 - 6CAP H81 190 2.539 2.406 2.853 - 6CAP H82 191 2.565 2.473 2.697 - 6CAP H83 192 2.345 2.433 2.603 - 6CAP H84 193 2.299 2.373 2.765 - 6CAP H85 194 2.269 2.273 2.620 - 6CAP H86 195 2.422 2.168 2.856 - 6CAP H87 196 2.382 2.090 2.700 - 6CAP H88 197 2.557 2.092 2.763 - 4.33673 4.33673 4.33673 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292000.0 - 197 - 1TET C1 1 1.862 2.464 1.778 - 1TET O1 2 1.918 2.433 1.678 - 1TET C2 3 1.725 2.414 1.799 - 1TET C3 4 1.661 2.321 1.712 - 1TET C4 5 1.532 2.277 1.748 - 1TET C5 6 1.461 2.326 1.861 - 1TET C6 7 1.325 2.275 1.889 - 1TET C7 8 1.280 2.235 2.015 - 1TET C8 9 1.148 2.187 2.026 - 1TET C9 10 1.059 2.185 1.919 - 1TET O2 11 0.932 2.132 1.934 - 1TET C10 12 0.828 2.144 1.833 - 1TET C11 13 1.105 2.228 1.794 - 1TET C12 14 1.236 2.280 1.782 - 1TET C13 15 1.370 2.239 2.130 - 1TET C14 16 1.332 2.322 2.240 - 1TET C15 17 1.417 2.351 2.341 - 1TET C16 18 1.546 2.289 2.340 - 1TET C17 19 1.578 2.196 2.246 - 1TET C18 20 1.497 2.177 2.136 - 1TET C19 21 1.714 2.129 2.258 - 1TET N1 22 1.791 2.117 2.134 - 1TET C20 23 1.681 1.981 2.299 - 1TET C21 24 1.522 2.425 1.935 - 1TET C22 25 1.655 2.459 1.907 - 1TET H1 26 1.715 2.284 1.624 - 1TET H2 27 1.484 2.195 1.696 - 1TET H3 28 1.116 2.139 2.117 - 1TET H4 29 0.789 2.243 1.815 - 1TET H5 30 0.746 2.078 1.866 - 1TET H6 31 0.871 2.089 1.748 - 1TET H7 32 1.044 2.220 1.705 - 1TET H8 33 1.263 2.328 1.689 - 1TET H9 34 1.230 2.361 2.241 - 1TET H10 35 1.391 2.415 2.425 - 1TET H11 36 1.619 2.310 2.417 - 1TET H12 37 1.539 2.117 2.056 - 1TET H13 38 1.777 2.178 2.333 - 1TET H14 39 1.739 2.128 2.047 - 1TET H15 40 1.774 1.925 2.317 - 1TET H16 41 1.633 1.935 2.212 - 1TET H17 42 1.616 1.975 2.387 - 1TET H18 43 1.466 2.461 2.019 - 1TET H19 44 1.691 2.529 1.981 - 2TET C23 45 1.925 2.091 2.132 - 2TET O3 46 1.991 2.054 2.227 - 2TET C24 47 1.985 2.081 1.994 - 2TET C25 48 1.936 2.152 1.883 - 2TET C26 49 1.992 2.146 1.756 - 2TET C27 50 2.101 2.063 1.726 - 2TET C28 51 2.152 2.036 1.585 - 2TET C29 52 2.289 2.016 1.544 - 2TET C30 53 2.322 1.990 1.411 - 2TET C31 54 2.222 1.985 1.313 - 2TET O4 55 2.241 1.973 1.176 - 2TET C32 56 2.371 1.987 1.120 - 2TET C33 57 2.088 2.003 1.348 - 2TET C34 58 2.053 2.022 1.482 - 2TET C35 59 2.405 2.028 1.635 - 2TET C36 60 2.514 1.934 1.633 - 2TET C37 61 2.616 1.949 1.729 - 2TET C38 62 2.624 2.059 1.815 - 2TET C39 63 2.521 2.153 1.816 - 2TET C40 64 2.410 2.139 1.726 - 2TET C41 65 2.520 2.279 1.902 - 2TET N2 66 2.403 2.293 1.983 - 2TET C42 67 2.538 2.402 1.825 - 2TET C43 68 2.158 1.997 1.842 - 2TET C44 69 2.100 2.004 1.968 - 2TET H20 70 1.854 2.221 1.902 - 2TET H21 71 1.946 2.190 1.669 - 2TET H22 72 2.426 1.987 1.378 - 2TET H23 73 2.371 1.963 1.013 - 2TET H24 74 2.442 1.924 1.172 - 2TET H25 75 2.393 2.094 1.134 - 2TET H26 76 2.011 1.999 1.272 - 2TET H27 77 1.949 2.029 1.512 - 2TET H28 78 2.523 1.851 1.564 - 2TET H29 79 2.697 1.878 1.739 - 2TET H30 80 2.701 2.067 1.892 - 2TET H31 81 2.329 2.211 1.734 - 2TET H32 82 2.609 2.267 1.966 - 2TET H33 83 2.317 2.268 1.935 - 2TET H34 84 2.625 2.403 1.759 - 2TET H35 85 2.560 2.478 1.901 - 2TET H36 86 2.450 2.428 1.766 - 2TET H37 87 2.242 1.929 1.832 - 2TET H38 88 2.138 1.945 2.051 - 3TET C45 89 2.391 2.318 2.121 - 3TET O5 90 2.492 2.319 2.192 - 3TET C46 91 2.263 2.351 2.186 - 3TET C47 92 2.149 2.351 2.110 - 3TET C48 93 2.026 2.396 2.167 - 3TET C49 94 2.018 2.443 2.297 - 3TET C50 95 1.890 2.498 2.350 - 3TET C51 96 1.839 2.483 2.479 - 3TET C52 97 1.719 2.543 2.517 - 3TET C53 98 1.652 2.626 2.434 - 3TET O6 99 1.532 2.685 2.478 - 3TET C54 100 1.443 2.741 2.380 - 3TET C55 101 1.703 2.651 2.307 - 3TET C56 102 1.816 2.583 2.263 - 3TET C57 103 1.912 2.416 2.584 - 3TET C58 104 1.946 2.483 2.702 - 3TET C59 105 2.014 2.411 2.803 - 3TET C60 106 2.041 2.272 2.788 - 3TET C61 107 2.002 2.211 2.664 - 3TET C62 108 1.940 2.281 2.563 - 3TET C63 109 2.041 2.064 2.653 - 3TET N3 110 2.130 2.041 2.543 - 3TET C64 111 1.915 1.984 2.627 - 3TET C65 112 2.135 2.436 2.371 - 3TET C66 113 2.253 2.388 2.320 - 3TET H39 114 2.149 2.319 2.006 - 3TET H40 115 1.943 2.402 2.097 - 3TET H41 116 1.687 2.523 2.619 - 3TET H42 117 1.423 2.681 2.290 - 3TET H43 118 1.482 2.837 2.341 - 3TET H44 119 1.349 2.768 2.430 - 3TET H45 120 1.667 2.722 2.233 - 3TET H46 121 1.848 2.607 2.162 - 3TET H47 122 1.927 2.589 2.715 - 3TET H48 123 2.062 2.456 2.890 - 3TET H49 124 2.090 2.223 2.872 - 3TET H50 125 1.906 2.235 2.471 - 3TET H51 126 2.083 2.031 2.748 - 3TET H52 127 2.091 2.054 2.449 - 3TET H53 128 1.862 1.989 2.723 - 3TET H54 129 1.937 1.879 2.606 - 3TET H55 130 1.860 2.028 2.543 - 3TET H56 131 2.140 2.475 2.472 - 3TET H57 132 2.340 2.377 2.384 - 4TET C67 133 2.249 1.975 2.552 - 4TET O7 134 2.299 1.946 2.661 - 4TET C68 135 2.320 1.934 2.428 - 4TET C69 136 2.304 1.991 2.304 - 4TET C70 137 2.372 1.949 2.191 - 4TET C71 138 2.463 1.844 2.200 - 4TET C72 139 2.527 1.790 2.082 - 4TET C73 140 2.668 1.790 2.067 - 4TET C74 141 2.711 1.719 1.954 - 4TET C75 142 2.633 1.644 1.868 - 4TET O8 143 2.701 1.573 1.771 - 4TET C76 144 2.635 1.469 1.693 - 4TET C77 145 2.490 1.650 1.885 - 4TET C78 146 2.439 1.720 1.991 - 4TET C79 147 2.762 1.855 2.151 - 4TET C80 148 2.885 1.786 2.186 - 4TET C81 149 2.986 1.842 2.262 - 4TET C82 150 2.961 1.975 2.311 - 4TET C83 151 2.837 2.045 2.281 - 4TET C84 152 2.744 1.980 2.199 - 4TET C85 153 2.823 2.190 2.323 - 4TET N4 154 2.697 2.214 2.389 - 4TET C86 155 2.837 2.290 2.202 - 4TET C87 156 2.490 1.791 2.322 - 4TET C88 157 2.422 1.840 2.435 - 4TET H58 158 2.230 2.072 2.297 - 4TET H59 159 2.349 1.994 2.095 - 4TET H60 160 2.818 1.711 1.938 - 4TET H61 161 2.701 1.410 1.629 - 4TET H62 162 2.557 1.513 1.631 - 4TET H63 163 2.595 1.393 1.762 - 4TET H64 164 2.427 1.596 1.816 - 4TET H65 165 2.332 1.713 2.003 - 4TET H66 166 2.896 1.684 2.151 - 4TET H67 167 3.079 1.788 2.277 - 4TET H68 168 3.026 2.032 2.378 - 4TET H69 169 2.651 2.028 2.168 - 4TET H70 170 2.901 2.225 2.391 - 4TET H71 171 2.615 2.209 2.328 - 4TET H72 172 2.751 2.291 2.135 - 4TET H73 173 2.922 2.262 2.139 - 4TET H74 174 2.836 2.393 2.237 - 4TET H75 175 2.562 1.710 2.325 - 4TET H76 176 2.454 1.790 2.526 - 5CAP C89 177 2.031 2.624 1.852 - 5CAP O9 178 1.919 2.544 1.880 - 5CAP H77 179 2.039 2.685 1.941 - 5CAP H78 180 2.022 2.691 1.765 - 5CAP H79 181 2.124 2.567 1.840 - 6CAP C90 182 2.599 2.382 2.764 - 6CAP C91 183 2.516 2.267 2.712 - 6CAP C92 184 2.367 2.301 2.719 - 6CAP C93 185 2.535 2.142 2.804 - 6CAP O10 186 2.546 2.243 2.571 - 6CAP C94 187 2.672 2.208 2.528 - 6CAP O11 188 2.772 2.190 2.593 - 6CAP H80 189 2.708 2.372 2.762 - 6CAP H81 190 2.572 2.401 2.869 - 6CAP H82 191 2.567 2.470 2.708 - 6CAP H83 192 2.335 2.308 2.824 - 6CAP H84 193 2.313 2.222 2.667 - 6CAP H85 194 2.349 2.395 2.667 - 6CAP H86 195 2.490 2.057 2.755 - 6CAP H87 196 2.642 2.117 2.816 - 6CAP H88 197 2.499 2.163 2.905 - 4.33614 4.33614 4.33614 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298000.0 - 197 - 1TET C1 1 1.973 2.555 1.906 - 1TET O1 2 2.053 2.510 1.827 - 1TET C2 3 1.834 2.524 1.887 - 1TET C3 4 1.792 2.442 1.781 - 1TET C4 5 1.661 2.417 1.756 - 1TET C5 6 1.560 2.456 1.846 - 1TET C6 7 1.416 2.421 1.826 - 1TET C7 8 1.338 2.373 1.934 - 1TET C8 9 1.209 2.322 1.899 - 1TET C9 10 1.145 2.329 1.775 - 1TET O2 11 1.016 2.282 1.747 - 1TET C10 12 0.925 2.260 1.863 - 1TET C11 13 1.232 2.371 1.672 - 1TET C12 14 1.364 2.408 1.698 - 1TET C13 15 1.394 2.353 2.072 - 1TET C14 16 1.359 2.427 2.187 - 1TET C15 17 1.419 2.404 2.309 - 1TET C16 18 1.517 2.304 2.314 - 1TET C17 19 1.548 2.218 2.205 - 1TET C18 20 1.483 2.246 2.086 - 1TET C19 21 1.634 2.096 2.231 - 1TET N1 22 1.730 2.093 2.124 - 1TET C20 23 1.552 1.974 2.227 - 1TET C21 24 1.604 2.535 1.954 - 1TET C22 25 1.740 2.572 1.975 - 1TET H1 26 1.860 2.401 1.708 - 1TET H2 27 1.638 2.367 1.662 - 1TET H3 28 1.153 2.282 1.983 - 1TET H4 29 0.823 2.239 1.829 - 1TET H5 30 0.927 2.350 1.926 - 1TET H6 31 0.953 2.167 1.911 - 1TET H7 32 1.194 2.366 1.570 - 1TET H8 33 1.416 2.424 1.605 - 1TET H9 34 1.290 2.512 2.183 - 1TET H10 35 1.396 2.470 2.391 - 1TET H11 36 1.561 2.282 2.410 - 1TET H12 37 1.499 2.179 2.004 - 1TET H13 38 1.695 2.111 2.320 - 1TET H14 39 1.699 2.112 2.028 - 1TET H15 40 1.464 1.982 2.292 - 1TET H16 41 1.611 1.888 2.262 - 1TET H17 42 1.507 1.941 2.133 - 1TET H18 43 1.529 2.578 2.019 - 1TET H19 44 1.766 2.638 2.057 - 2TET C23 45 1.859 2.038 2.123 - 2TET O3 46 1.917 1.995 2.222 - 2TET C24 47 1.930 2.019 1.994 - 2TET C25 48 1.875 2.066 1.874 - 2TET C26 49 1.939 2.040 1.749 - 2TET C27 50 2.049 1.959 1.744 - 2TET C28 51 2.105 1.923 1.615 - 2TET C29 52 2.242 1.917 1.581 - 2TET C30 53 2.282 1.869 1.456 - 2TET C31 54 2.192 1.829 1.359 - 2TET O4 55 2.247 1.795 1.234 - 2TET C32 56 2.163 1.722 1.146 - 2TET C33 57 2.058 1.848 1.386 - 2TET C34 58 2.016 1.885 1.516 - 2TET C35 59 2.348 1.987 1.659 - 2TET C36 60 2.470 1.920 1.686 - 2TET C37 61 2.567 1.975 1.768 - 2TET C38 62 2.544 2.100 1.821 - 2TET C39 63 2.425 2.170 1.803 - 2TET C40 64 2.327 2.114 1.718 - 2TET C41 65 2.399 2.306 1.869 - 2TET N2 66 2.286 2.301 1.961 - 2TET C42 67 2.380 2.412 1.762 - 2TET C43 68 2.105 1.909 1.861 - 2TET C44 69 2.048 1.947 1.986 - 2TET H20 70 1.782 2.123 1.874 - 2TET H21 71 1.897 2.083 1.658 - 2TET H22 72 2.384 1.877 1.421 - 2TET H23 73 2.133 1.623 1.179 - 2TET H24 74 2.216 1.710 1.050 - 2TET H25 75 2.071 1.773 1.116 - 2TET H26 76 1.986 1.806 1.317 - 2TET H27 77 1.910 1.890 1.534 - 2TET H28 78 2.485 1.824 1.637 - 2TET H29 79 2.661 1.923 1.786 - 2TET H30 80 2.612 2.151 1.890 - 2TET H31 81 2.236 2.169 1.700 - 2TET H32 82 2.490 2.336 1.924 - 2TET H33 83 2.205 2.352 1.928 - 2TET H34 84 2.472 2.416 1.702 - 2TET H35 85 2.357 2.508 1.811 - 2TET H36 86 2.296 2.383 1.699 - 2TET H37 87 2.195 1.847 1.857 - 2TET H38 88 2.099 1.914 2.076 - 3TET C45 89 2.300 2.285 2.094 - 3TET O5 90 2.409 2.266 2.144 - 3TET C46 91 2.179 2.310 2.177 - 3TET C47 92 2.050 2.309 2.129 - 3TET C48 93 1.944 2.352 2.214 - 3TET C49 94 1.975 2.412 2.341 - 3TET C50 95 1.855 2.463 2.414 - 3TET C51 96 1.828 2.425 2.544 - 3TET C52 97 1.711 2.481 2.608 - 3TET C53 98 1.630 2.577 2.549 - 3TET O6 99 1.519 2.623 2.618 - 3TET C54 100 1.445 2.733 2.571 - 3TET C55 101 1.662 2.617 2.415 - 3TET C56 102 1.777 2.561 2.349 - 3TET C57 103 1.904 2.319 2.620 - 3TET C58 104 1.928 2.343 2.755 - 3TET C59 105 1.984 2.245 2.838 - 3TET C60 106 2.017 2.119 2.788 - 3TET C61 107 2.001 2.091 2.653 - 3TET C62 108 1.949 2.196 2.567 - 3TET C63 109 2.027 1.956 2.599 - 3TET N3 110 2.128 1.971 2.490 - 3TET C64 111 1.898 1.884 2.542 - 3TET C65 112 2.110 2.409 2.384 - 3TET C66 113 2.211 2.350 2.309 - 3TET H39 114 2.034 2.273 2.028 - 3TET H40 115 1.844 2.346 2.174 - 3TET H41 116 1.696 2.450 2.711 - 3TET H42 117 1.362 2.759 2.638 - 3TET H43 118 1.398 2.707 2.476 - 3TET H44 119 1.510 2.821 2.561 - 3TET H45 120 1.601 2.692 2.366 - 3TET H46 121 1.794 2.585 2.246 - 3TET H47 122 1.902 2.438 2.801 - 3TET H48 123 1.982 2.277 2.942 - 3TET H49 124 2.037 2.045 2.864 - 3TET H50 125 1.928 2.179 2.462 - 3TET H51 126 2.053 1.893 2.684 - 3TET H52 127 2.089 1.977 2.395 - 3TET H53 128 1.858 1.951 2.466 - 3TET H54 129 1.822 1.861 2.617 - 3TET H55 130 1.929 1.793 2.489 - 3TET H56 131 2.140 2.447 2.482 - 3TET H57 132 2.315 2.351 2.342 - 4TET C67 133 2.263 1.937 2.507 - 4TET O7 134 2.301 1.910 2.620 - 4TET C68 135 2.354 1.919 2.392 - 4TET C69 136 2.320 1.944 2.261 - 4TET C70 137 2.399 1.903 2.153 - 4TET C71 138 2.525 1.842 2.175 - 4TET C72 139 2.616 1.798 2.068 - 4TET C73 140 2.756 1.813 2.061 - 4TET C74 141 2.831 1.756 1.957 - 4TET C75 142 2.773 1.665 1.864 - 4TET O8 143 2.838 1.586 1.777 - 4TET C76 144 2.980 1.588 1.770 - 4TET C77 145 2.639 1.638 1.876 - 4TET C78 146 2.563 1.707 1.976 - 4TET C79 147 2.825 1.909 2.143 - 4TET C80 148 2.956 1.880 2.197 - 4TET C81 149 3.029 1.982 2.266 - 4TET C82 150 2.967 2.107 2.276 - 4TET C83 151 2.839 2.140 2.231 - 4TET C84 152 2.773 2.036 2.157 - 4TET C85 153 2.784 2.274 2.258 - 4TET N4 154 2.658 2.259 2.331 - 4TET C86 155 2.751 2.343 2.128 - 4TET C87 156 2.566 1.833 2.307 - 4TET C88 157 2.480 1.868 2.417 - 4TET H58 158 2.231 2.007 2.250 - 4TET H59 159 2.369 1.918 2.050 - 4TET H60 160 2.932 1.792 1.950 - 4TET H61 161 3.022 1.677 1.724 - 4TET H62 162 3.005 1.507 1.701 - 4TET H63 163 3.024 1.571 1.869 - 4TET H64 164 2.589 1.572 1.805 - 4TET H65 165 2.458 1.680 1.980 - 4TET H66 166 3.007 1.785 2.184 - 4TET H67 167 3.124 1.959 2.314 - 4TET H68 168 3.014 2.182 2.341 - 4TET H69 169 2.679 2.060 2.107 - 4TET H70 170 2.858 2.333 2.313 - 4TET H71 171 2.574 2.242 2.274 - 4TET H72 172 2.680 2.278 2.076 - 4TET H73 173 2.846 2.353 2.073 - 4TET H74 174 2.707 2.442 2.141 - 4TET H75 175 2.664 1.793 2.329 - 4TET H76 176 2.518 1.852 2.517 - 5CAP C89 177 2.147 2.650 2.025 - 5CAP O9 178 2.009 2.626 2.017 - 5CAP H77 179 2.175 2.707 1.936 - 5CAP H78 180 2.205 2.558 2.031 - 5CAP H79 181 2.165 2.712 2.113 - 6CAP C90 182 2.554 2.417 2.717 - 6CAP C91 183 2.495 2.288 2.662 - 6CAP C92 184 2.347 2.299 2.676 - 6CAP C93 185 2.545 2.167 2.745 - 6CAP O10 186 2.516 2.271 2.517 - 6CAP C94 187 2.649 2.266 2.469 - 6CAP O11 188 2.750 2.258 2.530 - 6CAP H80 189 2.656 2.406 2.754 - 6CAP H81 190 2.490 2.461 2.793 - 6CAP H82 191 2.564 2.484 2.630 - 6CAP H83 192 2.305 2.202 2.648 - 6CAP H84 193 2.304 2.373 2.608 - 6CAP H85 194 2.314 2.315 2.780 - 6CAP H86 195 2.538 2.073 2.690 - 6CAP H87 196 2.649 2.184 2.774 - 6CAP H88 197 2.483 2.166 2.835 - 4.34481 4.34481 4.34481 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 0.0 - 197 - 1TET C1 1 1.924 2.307 1.696 - 1TET O1 2 2.023 2.306 1.769 - 1TET C2 3 1.790 2.326 1.756 - 1TET C3 4 1.677 2.287 1.692 - 1TET C4 5 1.549 2.317 1.741 - 1TET C5 6 1.538 2.379 1.870 - 1TET C6 7 1.407 2.420 1.920 - 1TET C7 8 1.362 2.396 2.051 - 1TET C8 9 1.234 2.437 2.096 - 1TET C9 10 1.149 2.505 2.008 - 1TET O2 11 1.024 2.536 2.049 - 1TET C10 12 0.957 2.645 1.982 - 1TET C11 13 1.188 2.528 1.877 - 1TET C12 14 1.321 2.492 1.836 - 1TET C13 15 1.445 2.324 2.150 - 1TET C14 16 1.454 2.361 2.286 - 1TET C15 17 1.523 2.286 2.381 - 1TET C16 18 1.585 2.165 2.354 - 1TET C17 19 1.592 2.128 2.216 - 1TET C18 20 1.508 2.195 2.119 - 1TET C19 21 1.657 1.988 2.181 - 1TET N1 22 1.739 2.002 2.059 - 1TET C20 23 1.548 1.891 2.156 - 1TET C21 24 1.648 2.412 1.935 - 1TET C22 25 1.774 2.383 1.882 - 1TET H1 26 1.688 2.235 1.598 - 1TET H2 27 1.463 2.281 1.687 - 1TET H3 28 1.194 2.419 2.195 - 1TET H4 29 1.009 2.742 1.981 - 1TET H5 30 0.860 2.657 2.031 - 1TET H6 31 0.925 2.610 1.884 - 1TET H7 32 1.134 2.573 1.794 - 1TET H8 33 1.354 2.507 1.734 - 1TET H9 34 1.406 2.455 2.310 - 1TET H10 35 1.539 2.325 2.481 - 1TET H11 36 1.633 2.115 2.437 - 1TET H12 37 1.506 2.155 2.019 - 1TET H13 38 1.720 1.955 2.266 - 1TET H14 39 1.694 1.996 1.968 - 1TET H15 40 1.478 1.886 2.239 - 1TET H16 41 1.586 1.789 2.142 - 1TET H17 42 1.491 1.912 2.064 - 1TET H18 43 1.653 2.455 2.034 - 1TET H19 44 1.862 2.418 1.936 - 2TET C23 45 1.877 1.977 2.059 - 2TET O3 46 1.942 1.965 2.162 - 2TET C24 47 1.950 1.956 1.931 - 2TET C25 48 1.895 1.987 1.806 - 2TET C26 49 1.962 1.964 1.690 - 2TET C27 50 2.094 1.918 1.691 - 2TET C28 51 2.164 1.889 1.566 - 2TET C29 52 2.294 1.931 1.539 - 2TET C30 53 2.350 1.898 1.412 - 2TET C31 54 2.284 1.823 1.317 - 2TET O4 55 2.354 1.794 1.203 - 2TET C32 56 2.277 1.774 1.085 - 2TET C33 57 2.161 1.772 1.351 - 2TET C34 58 2.095 1.812 1.471 - 2TET C35 59 2.383 1.998 1.634 - 2TET C36 60 2.519 1.952 1.645 - 2TET C37 61 2.613 2.023 1.723 - 2TET C38 62 2.578 2.135 1.796 - 2TET C39 63 2.445 2.176 1.797 - 2TET C40 64 2.347 2.114 1.712 - 2TET C41 65 2.405 2.294 1.889 - 2TET N2 66 2.284 2.273 1.966 - 2TET C42 67 2.386 2.415 1.804 - 2TET C43 68 2.151 1.894 1.818 - 2TET C44 69 2.080 1.914 1.933 - 2TET H20 70 1.796 2.032 1.799 - 2TET H21 71 1.906 1.988 1.600 - 2TET H22 72 2.449 1.929 1.380 - 2TET H23 73 2.233 1.674 1.088 - 2TET H24 74 2.339 1.790 0.996 - 2TET H25 75 2.201 1.853 1.078 - 2TET H26 76 2.110 1.710 1.278 - 2TET H27 77 1.992 1.783 1.487 - 2TET H28 78 2.559 1.868 1.589 - 2TET H29 79 2.716 1.987 1.728 - 2TET H30 80 2.648 2.190 1.857 - 2TET H31 81 2.247 2.156 1.701 - 2TET H32 82 2.493 2.311 1.951 - 2TET H33 83 2.191 2.286 1.927 - 2TET H34 84 2.479 2.460 1.767 - 2TET H35 85 2.342 2.494 1.867 - 2TET H36 86 2.317 2.397 1.720 - 2TET H37 87 2.252 1.854 1.823 - 2TET H38 88 2.139 1.884 2.020 - 3TET C45 89 2.288 2.277 2.104 - 3TET O5 90 2.396 2.247 2.157 - 3TET C46 91 2.165 2.322 2.180 - 3TET C47 92 2.035 2.307 2.124 - 3TET C48 93 1.927 2.341 2.200 - 3TET C49 94 1.945 2.408 2.324 - 3TET C50 95 1.833 2.476 2.391 - 3TET C51 96 1.806 2.454 2.527 - 3TET C52 97 1.698 2.524 2.586 - 3TET C53 98 1.616 2.618 2.520 - 3TET O6 99 1.516 2.680 2.592 - 3TET C54 100 1.415 2.756 2.520 - 3TET C55 101 1.642 2.632 2.385 - 3TET C56 102 1.748 2.560 2.318 - 3TET C57 103 1.886 2.360 2.608 - 3TET C58 104 1.934 2.403 2.733 - 3TET C59 105 2.007 2.320 2.813 - 3TET C60 106 2.044 2.193 2.771 - 3TET C61 107 1.986 2.141 2.651 - 3TET C62 108 1.910 2.225 2.573 - 3TET C63 109 2.013 2.002 2.619 - 3TET N3 110 2.118 1.992 2.522 - 3TET C64 111 1.897 1.926 2.561 - 3TET C65 112 2.076 2.434 2.370 - 3TET C66 113 2.185 2.380 2.304 - 3TET H39 114 2.026 2.255 2.029 - 3TET H40 115 1.827 2.327 2.160 - 3TET H41 116 1.671 2.522 2.692 - 3TET H42 117 1.467 2.844 2.478 - 3TET H43 118 1.340 2.793 2.590 - 3TET H44 119 1.367 2.697 2.441 - 3TET H45 120 1.588 2.711 2.333 - 3TET H46 121 1.768 2.576 2.213 - 3TET H47 122 1.923 2.505 2.767 - 3TET H48 123 2.038 2.345 2.913 - 3TET H49 124 2.103 2.135 2.842 - 3TET H50 125 1.877 2.189 2.476 - 3TET H51 126 2.042 1.944 2.707 - 3TET H52 127 2.106 2.036 2.430 - 3TET H53 128 1.815 1.934 2.634 - 3TET H54 129 1.921 1.819 2.551 - 3TET H55 130 1.878 1.957 2.458 - 3TET H56 131 2.085 2.490 2.462 - 3TET H57 132 2.285 2.388 2.349 - 4TET C67 133 2.239 1.925 2.537 - 4TET O7 134 2.251 1.856 2.634 - 4TET C68 135 2.335 1.916 2.426 - 4TET C69 136 2.295 1.946 2.299 - 4TET C70 137 2.392 1.931 2.195 - 4TET C71 138 2.514 1.872 2.213 - 4TET C72 139 2.607 1.846 2.099 - 4TET C73 140 2.741 1.899 2.096 - 4TET C74 141 2.821 1.862 1.986 - 4TET C75 142 2.773 1.782 1.885 - 4TET O8 143 2.865 1.761 1.783 - 4TET C76 144 2.835 1.665 1.680 - 4TET C77 145 2.644 1.725 1.890 - 4TET C78 146 2.562 1.764 1.995 - 4TET C79 147 2.799 2.000 2.188 - 4TET C80 148 2.930 1.988 2.235 - 4TET C81 149 2.983 2.077 2.334 - 4TET C82 150 2.912 2.194 2.372 - 4TET C83 151 2.778 2.208 2.316 - 4TET C84 152 2.727 2.113 2.228 - 4TET C85 153 2.700 2.326 2.355 - 4TET N4 154 2.560 2.291 2.386 - 4TET C86 155 2.702 2.433 2.245 - 4TET C87 156 2.557 1.856 2.345 - 4TET C88 157 2.467 1.875 2.450 - 4TET H58 158 2.203 1.995 2.268 - 4TET H59 159 2.369 1.971 2.096 - 4TET H60 160 2.925 1.892 1.981 - 4TET H61 161 2.838 1.564 1.723 - 4TET H62 162 2.913 1.663 1.605 - 4TET H63 163 2.739 1.683 1.630 - 4TET H64 164 2.597 1.657 1.820 - 4TET H65 165 2.459 1.733 2.007 - 4TET H66 166 2.991 1.901 2.216 - 4TET H67 167 3.083 2.053 2.368 - 4TET H68 168 2.954 2.269 2.437 - 4TET H69 169 2.632 2.132 2.180 - 4TET H70 170 2.744 2.373 2.442 - 4TET H71 171 2.489 2.278 2.314 - 4TET H72 172 2.807 2.451 2.218 - 4TET H73 173 2.656 2.528 2.277 - 4TET H74 174 2.651 2.398 2.155 - 4TET H75 175 2.659 1.825 2.366 - 4TET H76 176 2.503 1.862 2.552 - 5CAP C89 177 2.054 2.284 1.497 - 5CAP O9 178 1.928 2.270 1.562 - 5CAP H77 179 2.119 2.200 1.520 - 5CAP H78 180 2.099 2.380 1.523 - 5CAP H79 181 2.048 2.289 1.387 - 6CAP C90 182 2.677 2.259 2.857 - 6CAP C91 183 2.559 2.232 2.756 - 6CAP C92 184 2.436 2.320 2.804 - 6CAP C93 185 2.533 2.084 2.760 - 6CAP O10 186 2.606 2.256 2.618 - 6CAP C94 187 2.520 2.259 2.515 - 6CAP O11 188 2.404 2.225 2.517 - 6CAP H80 189 2.651 2.227 2.959 - 6CAP H81 190 2.704 2.364 2.861 - 6CAP H82 191 2.768 2.206 2.827 - 6CAP H83 192 2.419 2.307 2.911 - 6CAP H84 193 2.342 2.306 2.750 - 6CAP H85 194 2.456 2.425 2.779 - 6CAP H86 195 2.527 2.053 2.865 - 6CAP H87 196 2.439 2.054 2.715 - 6CAP H88 197 2.608 2.023 2.710 - 4.29952 4.29952 4.29952 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2000.0 - 197 - 1TET C1 1 1.917 2.482 1.660 - 1TET O1 2 1.980 2.577 1.714 - 1TET C2 3 1.778 2.445 1.716 - 1TET C3 4 1.711 2.339 1.660 - 1TET C4 5 1.588 2.291 1.709 - 1TET C5 6 1.519 2.356 1.806 - 1TET C6 7 1.378 2.321 1.832 - 1TET C7 8 1.330 2.308 1.965 - 1TET C8 9 1.189 2.298 1.990 - 1TET C9 10 1.100 2.288 1.885 - 1TET O2 11 0.966 2.276 1.917 - 1TET C10 12 0.896 2.197 1.820 - 1TET C11 13 1.155 2.300 1.754 - 1TET C12 14 1.285 2.317 1.727 - 1TET C13 15 1.416 2.310 2.086 - 1TET C14 16 1.388 2.397 2.189 - 1TET C15 17 1.458 2.419 2.307 - 1TET C16 18 1.570 2.332 2.323 - 1TET C17 19 1.599 2.228 2.223 - 1TET C18 20 1.520 2.225 2.106 - 1TET C19 21 1.706 2.126 2.237 - 1TET N1 22 1.787 2.126 2.123 - 1TET C20 23 1.641 1.992 2.262 - 1TET C21 24 1.585 2.468 1.862 - 1TET C22 25 1.715 2.513 1.820 - 1TET H1 26 1.754 2.290 1.573 - 1TET H2 27 1.542 2.207 1.656 - 1TET H3 28 1.144 2.297 2.088 - 1TET H4 29 0.944 2.099 1.810 - 1TET H5 30 0.896 2.248 1.722 - 1TET H6 31 0.792 2.186 1.852 - 1TET H7 32 1.087 2.297 1.670 - 1TET H8 33 1.315 2.326 1.623 - 1TET H9 34 1.306 2.468 2.177 - 1TET H10 35 1.435 2.498 2.379 - 1TET H11 36 1.627 2.342 2.414 - 1TET H12 37 1.539 2.145 2.035 - 1TET H13 38 1.771 2.143 2.324 - 1TET H14 39 1.746 2.145 2.032 - 1TET H15 40 1.568 2.002 2.342 - 1TET H16 41 1.711 1.913 2.290 - 1TET H17 42 1.585 1.959 2.173 - 1TET H18 43 1.530 2.532 1.930 - 1TET H19 44 1.757 2.605 1.861 - 2TET C23 45 1.916 2.085 2.120 - 2TET O3 46 1.971 2.044 2.225 - 2TET C24 47 1.979 2.060 1.991 - 2TET C25 48 1.935 2.134 1.879 - 2TET C26 49 1.991 2.107 1.761 - 2TET C27 50 2.077 2.000 1.740 - 2TET C28 51 2.133 1.986 1.605 - 2TET C29 52 2.274 1.977 1.574 - 2TET C30 53 2.318 1.945 1.447 - 2TET C31 54 2.227 1.930 1.343 - 2TET O4 55 2.279 1.899 1.218 - 2TET C32 56 2.193 1.847 1.120 - 2TET C33 57 2.092 1.951 1.367 - 2TET C34 58 2.047 1.976 1.500 - 2TET C35 59 2.371 2.015 1.673 - 2TET C36 60 2.490 1.943 1.687 - 2TET C37 61 2.588 1.990 1.772 - 2TET C38 62 2.562 2.104 1.848 - 2TET C39 63 2.445 2.179 1.833 - 2TET C40 64 2.354 2.132 1.741 - 2TET C41 65 2.426 2.318 1.891 - 2TET N2 66 2.304 2.330 1.971 - 2TET C42 67 2.427 2.428 1.785 - 2TET C43 68 2.125 1.919 1.851 - 2TET C44 69 2.066 1.951 1.977 - 2TET H20 70 1.869 2.219 1.893 - 2TET H21 71 1.969 2.169 1.674 - 2TET H22 72 2.425 1.942 1.428 - 2TET H23 73 2.103 1.906 1.108 - 2TET H24 74 2.152 1.750 1.151 - 2TET H25 75 2.252 1.843 1.028 - 2TET H26 76 2.008 1.945 1.299 - 2TET H27 77 1.942 1.993 1.523 - 2TET H28 78 2.510 1.856 1.626 - 2TET H29 79 2.683 1.936 1.775 - 2TET H30 80 2.633 2.147 1.918 - 2TET H31 81 2.271 2.194 1.710 - 2TET H32 82 2.515 2.340 1.951 - 2TET H33 83 2.215 2.338 1.921 - 2TET H34 84 2.336 2.441 1.724 - 2TET H35 85 2.509 2.411 1.716 - 2TET H36 86 2.447 2.528 1.826 - 2TET H37 87 2.208 1.850 1.842 - 2TET H38 88 2.090 1.893 2.066 - 3TET C45 89 2.302 2.316 2.110 - 3TET O5 90 2.403 2.268 2.160 - 3TET C46 91 2.195 2.370 2.192 - 3TET C47 92 2.064 2.385 2.131 - 3TET C48 93 1.950 2.440 2.204 - 3TET C49 94 1.968 2.474 2.340 - 3TET C50 95 1.855 2.517 2.420 - 3TET C51 96 1.837 2.485 2.555 - 3TET C52 97 1.718 2.543 2.619 - 3TET C53 98 1.626 2.628 2.559 - 3TET O6 99 1.517 2.684 2.623 - 3TET C54 100 1.449 2.607 2.721 - 3TET C55 101 1.650 2.657 2.427 - 3TET C56 102 1.763 2.609 2.364 - 3TET C57 103 1.924 2.383 2.625 - 3TET C58 104 1.975 2.416 2.753 - 3TET C59 105 2.043 2.328 2.841 - 3TET C60 106 2.069 2.200 2.789 - 3TET C61 107 2.021 2.158 2.660 - 3TET C62 108 1.951 2.252 2.577 - 3TET C63 109 2.038 2.013 2.610 - 3TET N3 110 2.132 2.000 2.498 - 3TET C64 111 1.912 1.949 2.569 - 3TET C65 112 2.099 2.461 2.396 - 3TET C66 113 2.206 2.403 2.329 - 3TET H39 114 2.048 2.366 2.025 - 3TET H40 115 1.850 2.452 2.164 - 3TET H41 116 1.698 2.523 2.723 - 3TET H42 117 1.421 2.512 2.675 - 3TET H43 118 1.357 2.664 2.740 - 3TET H44 119 1.503 2.593 2.815 - 3TET H45 120 1.586 2.730 2.380 - 3TET H46 121 1.779 2.639 2.260 - 3TET H47 122 1.975 2.523 2.772 - 3TET H48 123 2.086 2.367 2.933 - 3TET H49 124 2.118 2.127 2.852 - 3TET H50 125 1.915 2.225 2.479 - 3TET H51 126 2.076 1.949 2.692 - 3TET H52 127 2.084 2.000 2.408 - 3TET H53 128 1.935 1.842 2.565 - 3TET H54 129 1.875 1.985 2.473 - 3TET H55 130 1.838 1.958 2.648 - 3TET H56 131 2.111 2.489 2.501 - 3TET H57 132 2.300 2.386 2.382 - 4TET C67 133 2.261 1.944 2.510 - 4TET O7 134 2.313 1.921 2.617 - 4TET C68 135 2.334 1.899 2.388 - 4TET C69 136 2.313 1.963 2.264 - 4TET C70 137 2.382 1.910 2.150 - 4TET C71 138 2.470 1.807 2.166 - 4TET C72 139 2.555 1.769 2.058 - 4TET C73 140 2.697 1.771 2.064 - 4TET C74 141 2.768 1.710 1.958 - 4TET C75 142 2.715 1.654 1.845 - 4TET O8 143 2.773 1.593 1.736 - 4TET C76 144 2.906 1.563 1.755 - 4TET C77 145 2.575 1.668 1.836 - 4TET C78 146 2.501 1.724 1.935 - 4TET C79 147 2.774 1.845 2.170 - 4TET C80 148 2.893 1.803 2.224 - 4TET C81 149 2.956 1.871 2.329 - 4TET C82 150 2.900 1.987 2.379 - 4TET C83 151 2.787 2.047 2.318 - 4TET C84 152 2.725 1.974 2.212 - 4TET C85 153 2.731 2.184 2.369 - 4TET N4 154 2.589 2.180 2.408 - 4TET C86 155 2.747 2.282 2.252 - 4TET C87 156 2.493 1.755 2.291 - 4TET C88 157 2.422 1.797 2.401 - 4TET H58 158 2.249 2.050 2.255 - 4TET H59 159 2.373 1.957 2.053 - 4TET H60 160 2.876 1.712 1.966 - 4TET H61 161 2.925 1.479 1.822 - 4TET H62 162 2.971 1.649 1.775 - 4TET H63 163 2.940 1.520 1.660 - 4TET H64 164 2.525 1.630 1.747 - 4TET H65 165 2.394 1.736 1.921 - 4TET H66 166 2.950 1.717 2.190 - 4TET H67 167 3.044 1.823 2.369 - 4TET H68 168 2.954 2.028 2.463 - 4TET H69 169 2.633 2.009 2.164 - 4TET H70 170 2.784 2.227 2.453 - 4TET H71 171 2.517 2.146 2.345 - 4TET H72 172 2.676 2.363 2.269 - 4TET H73 173 2.729 2.233 2.157 - 4TET H74 174 2.843 2.332 2.236 - 4TET H75 175 2.566 1.677 2.304 - 4TET H76 176 2.441 1.759 2.501 - 5CAP C89 177 2.085 2.449 1.485 - 5CAP O9 178 1.965 2.408 1.555 - 5CAP H77 179 2.094 2.404 1.386 - 5CAP H78 180 2.174 2.421 1.542 - 5CAP H79 181 2.083 2.557 1.469 - 6CAP C90 182 2.696 2.346 2.830 - 6CAP C91 183 2.571 2.323 2.745 - 6CAP C92 184 2.507 2.459 2.723 - 6CAP C93 185 2.478 2.231 2.822 - 6CAP O10 186 2.622 2.275 2.621 - 6CAP C94 187 2.538 2.235 2.524 - 6CAP O11 188 2.420 2.225 2.526 - 6CAP H80 189 2.773 2.391 2.766 - 6CAP H81 190 2.739 2.249 2.858 - 6CAP H82 191 2.683 2.408 2.918 - 6CAP H83 192 2.478 2.509 2.816 - 6CAP H84 193 2.415 2.450 2.663 - 6CAP H85 194 2.575 2.527 2.671 - 6CAP H86 195 2.379 2.231 2.778 - 6CAP H87 196 2.516 2.129 2.805 - 6CAP H88 197 2.483 2.246 2.930 - 4.32893 4.32893 4.32893 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4000.0 - 197 - 1TET C1 1 1.956 2.428 1.825 - 1TET O1 2 2.039 2.411 1.919 - 1TET C2 3 1.812 2.443 1.855 - 1TET C3 4 1.716 2.433 1.750 - 1TET C4 5 1.580 2.439 1.776 - 1TET C5 6 1.527 2.478 1.899 - 1TET C6 7 1.379 2.488 1.922 - 1TET C7 8 1.310 2.435 2.036 - 1TET C8 9 1.173 2.456 2.052 - 1TET C9 10 1.095 2.516 1.951 - 1TET O2 11 0.962 2.528 1.972 - 1TET C10 12 0.879 2.599 1.879 - 1TET C11 13 1.158 2.557 1.834 - 1TET C12 14 1.301 2.548 1.821 - 1TET C13 15 1.375 2.345 2.132 - 1TET C14 16 1.365 2.365 2.269 - 1TET C15 17 1.431 2.282 2.357 - 1TET C16 18 1.500 2.176 2.308 - 1TET C17 19 1.500 2.139 2.175 - 1TET C18 20 1.431 2.227 2.087 - 1TET C19 21 1.583 2.017 2.133 - 1TET N1 22 1.693 2.052 2.043 - 1TET C20 23 1.494 1.909 2.071 - 1TET C21 24 1.621 2.497 2.004 - 1TET C22 25 1.761 2.478 1.984 - 1TET H1 26 1.749 2.411 1.650 - 1TET H2 27 1.519 2.399 1.696 - 1TET H3 28 1.125 2.425 2.145 - 1TET H4 29 0.868 2.542 1.787 - 1TET H5 30 0.927 2.694 1.854 - 1TET H6 31 0.780 2.615 1.923 - 1TET H7 32 1.098 2.590 1.749 - 1TET H8 33 1.342 2.584 1.726 - 1TET H9 34 1.325 2.455 2.314 - 1TET H10 35 1.429 2.299 2.464 - 1TET H11 36 1.555 2.108 2.371 - 1TET H12 37 1.427 2.213 1.979 - 1TET H13 38 1.629 1.989 2.229 - 1TET H14 39 1.668 2.127 1.979 - 1TET H15 40 1.427 1.878 2.153 - 1TET H16 41 1.557 1.824 2.043 - 1TET H17 42 1.429 1.933 1.987 - 1TET H18 43 1.584 2.528 2.102 - 1TET H19 44 1.830 2.482 2.068 - 2TET C23 45 1.790 1.962 2.001 - 2TET O3 46 1.812 1.858 2.065 - 2TET C24 47 1.869 1.976 1.877 - 2TET C25 48 1.863 2.093 1.804 - 2TET C26 49 1.929 2.108 1.682 - 2TET C27 50 2.019 2.005 1.637 - 2TET C28 51 2.097 2.013 1.515 - 2TET C29 52 2.228 1.973 1.499 - 2TET C30 53 2.279 1.971 1.365 - 2TET C31 54 2.200 1.999 1.253 - 2TET O4 55 2.260 2.002 1.132 - 2TET C32 56 2.193 1.931 1.024 - 2TET C33 57 2.073 2.046 1.270 - 2TET C34 58 2.022 2.055 1.405 - 2TET C35 59 2.310 1.935 1.619 - 2TET C36 60 2.367 1.808 1.621 - 2TET C37 61 2.448 1.774 1.733 - 2TET C38 62 2.485 1.868 1.829 - 2TET C39 63 2.425 1.995 1.825 - 2TET C40 64 2.336 2.023 1.723 - 2TET C41 65 2.456 2.101 1.928 - 2TET N2 66 2.328 2.132 2.001 - 2TET C42 67 2.520 2.225 1.865 - 2TET C43 68 2.025 1.887 1.710 - 2TET C44 69 1.956 1.875 1.831 - 2TET H20 70 1.801 2.175 1.838 - 2TET H21 71 1.923 2.200 1.625 - 2TET H22 72 2.382 1.938 1.361 - 2TET H23 73 2.189 1.822 1.034 - 2TET H24 74 2.251 1.951 0.933 - 2TET H25 75 2.089 1.962 1.009 - 2TET H26 76 2.011 2.078 1.187 - 2TET H27 77 1.922 2.096 1.420 - 2TET H28 78 2.337 1.741 1.542 - 2TET H29 79 2.482 1.672 1.740 - 2TET H30 80 2.557 1.839 1.904 - 2TET H31 81 2.305 2.126 1.720 - 2TET H32 82 2.531 2.056 1.994 - 2TET H33 83 2.240 2.127 1.952 - 2TET H34 84 2.553 2.294 1.944 - 2TET H35 85 2.449 2.278 1.800 - 2TET H36 86 2.609 2.196 1.808 - 2TET H37 87 2.091 1.808 1.677 - 2TET H38 88 1.963 1.787 1.894 - 3TET C45 89 2.332 2.172 2.135 - 3TET O5 90 2.442 2.196 2.190 - 3TET C46 91 2.210 2.213 2.216 - 3TET C47 92 2.076 2.204 2.169 - 3TET C48 93 1.974 2.260 2.244 - 3TET C49 94 1.990 2.306 2.371 - 3TET C50 95 1.868 2.363 2.446 - 3TET C51 96 1.832 2.319 2.575 - 3TET C52 97 1.718 2.378 2.642 - 3TET C53 98 1.644 2.478 2.584 - 3TET O6 99 1.548 2.539 2.664 - 3TET C54 100 1.505 2.669 2.628 - 3TET C55 101 1.686 2.522 2.455 - 3TET C56 102 1.804 2.475 2.388 - 3TET C57 103 1.900 2.206 2.642 - 3TET C58 104 1.946 2.210 2.778 - 3TET C59 105 2.016 2.102 2.828 - 3TET C60 106 2.024 1.987 2.755 - 3TET C61 107 1.972 1.973 2.623 - 3TET C62 108 1.904 2.089 2.565 - 3TET C63 109 1.983 1.839 2.553 - 3TET N3 110 2.116 1.837 2.500 - 3TET C64 111 1.872 1.810 2.452 - 3TET C65 112 2.113 2.299 2.430 - 3TET C66 113 2.226 2.259 2.352 - 3TET H39 114 2.050 2.173 2.068 - 3TET H40 115 1.879 2.276 2.195 - 3TET H41 116 1.695 2.353 2.745 - 3TET H42 117 1.415 2.701 2.681 - 3TET H43 118 1.495 2.686 2.521 - 3TET H44 119 1.587 2.735 2.661 - 3TET H45 120 1.637 2.604 2.404 - 3TET H46 121 1.831 2.496 2.286 - 3TET H47 122 1.943 2.300 2.839 - 3TET H48 123 2.059 2.102 2.928 - 3TET H49 124 2.078 1.904 2.800 - 3TET H50 125 1.852 2.082 2.470 - 3TET H51 126 1.958 1.761 2.627 - 3TET H52 127 2.142 1.910 2.434 - 3TET H53 128 1.882 1.858 2.355 - 3TET H54 129 1.775 1.843 2.489 - 3TET H55 130 1.864 1.701 2.444 - 3TET H56 131 2.131 2.339 2.529 - 3TET H57 132 2.321 2.261 2.406 - 4TET C67 133 2.201 1.731 2.509 - 4TET O7 134 2.170 1.636 2.580 - 4TET C68 135 2.329 1.731 2.444 - 4TET C69 136 2.375 1.850 2.389 - 4TET C70 137 2.487 1.855 2.310 - 4TET C71 138 2.562 1.740 2.290 - 4TET C72 139 2.679 1.738 2.202 - 4TET C73 140 2.778 1.842 2.195 - 4TET C74 141 2.878 1.833 2.102 - 4TET C75 142 2.882 1.733 2.007 - 4TET O8 143 2.988 1.743 1.918 - 4TET C76 144 3.021 1.631 1.835 - 4TET C77 145 2.786 1.628 2.009 - 4TET C78 146 2.687 1.632 2.109 - 4TET C79 147 2.778 1.956 2.288 - 4TET C80 148 2.794 1.933 2.425 - 4TET C81 149 2.798 2.031 2.522 - 4TET C82 150 2.777 2.163 2.475 - 4TET C83 151 2.763 2.194 2.337 - 4TET C84 152 2.768 2.089 2.243 - 4TET C85 153 2.748 2.348 2.309 - 4TET N4 154 2.614 2.383 2.350 - 4TET C86 155 2.771 2.384 2.158 - 4TET C87 156 2.518 1.623 2.356 - 4TET C88 157 2.403 1.618 2.430 - 4TET H58 158 2.316 1.942 2.398 - 4TET H59 159 2.518 1.948 2.265 - 4TET H60 160 2.952 1.913 2.102 - 4TET H61 161 3.032 1.539 1.893 - 4TET H62 162 3.108 1.644 1.771 - 4TET H63 163 2.943 1.624 1.759 - 4TET H64 164 2.775 1.546 1.939 - 4TET H65 165 2.609 1.557 2.109 - 4TET H66 166 2.806 1.829 2.455 - 4TET H67 167 2.798 2.000 2.627 - 4TET H68 168 2.761 2.247 2.541 - 4TET H69 169 2.756 2.108 2.137 - 4TET H70 170 2.822 2.404 2.368 - 4TET H71 171 2.542 2.318 2.320 - 4TET H72 172 2.753 2.491 2.146 - 4TET H73 173 2.695 2.338 2.093 - 4TET H74 174 2.873 2.359 2.128 - 4TET H75 175 2.566 1.526 2.342 - 4TET H76 176 2.381 1.526 2.483 - 5CAP C89 177 2.124 2.401 1.654 - 5CAP O9 178 1.989 2.441 1.696 - 5CAP H77 179 2.132 2.386 1.546 - 5CAP H78 180 2.153 2.307 1.700 - 5CAP H79 181 2.198 2.470 1.696 - 6CAP C90 182 2.783 2.712 2.620 - 6CAP C91 183 2.643 2.669 2.567 - 6CAP C92 184 2.601 2.764 2.455 - 6CAP C93 185 2.551 2.665 2.689 - 6CAP O10 186 2.669 2.539 2.514 - 6CAP C94 187 2.576 2.469 2.450 - 6CAP O11 188 2.458 2.463 2.476 - 6CAP H80 189 2.792 2.806 2.674 - 6CAP H81 190 2.856 2.717 2.540 - 6CAP H82 191 2.815 2.635 2.690 - 6CAP H83 192 2.648 2.732 2.361 - 6CAP H84 193 2.621 2.870 2.473 - 6CAP H85 194 2.493 2.761 2.439 - 6CAP H86 195 2.541 2.766 2.731 - 6CAP H87 196 2.449 2.635 2.667 - 6CAP H88 197 2.583 2.601 2.773 - 4.33312 4.33312 4.33312 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6000.0 - 197 - 1TET C1 1 1.796 2.518 1.701 - 1TET O1 2 1.854 2.596 1.772 - 1TET C2 3 1.679 2.449 1.756 - 1TET C3 4 1.604 2.352 1.686 - 1TET C4 5 1.492 2.289 1.743 - 1TET C5 6 1.449 2.323 1.871 - 1TET C6 7 1.317 2.277 1.937 - 1TET C7 8 1.291 2.259 2.075 - 1TET C8 9 1.162 2.225 2.118 - 1TET C9 10 1.059 2.208 2.029 - 1TET O2 11 0.937 2.181 2.078 - 1TET C10 12 0.854 2.093 2.003 - 1TET C11 13 1.087 2.204 1.893 - 1TET C12 14 1.222 2.225 1.848 - 1TET C13 15 1.393 2.276 2.176 - 1TET C14 16 1.379 2.354 2.288 - 1TET C15 17 1.477 2.353 2.388 - 1TET C16 18 1.590 2.268 2.370 - 1TET C17 19 1.610 2.185 2.262 - 1TET C18 20 1.514 2.195 2.163 - 1TET C19 21 1.725 2.084 2.248 - 1TET N1 22 1.786 2.092 2.119 - 1TET C20 23 1.666 1.946 2.277 - 1TET C21 24 1.529 2.419 1.946 - 1TET C22 25 1.636 2.478 1.888 - 1TET H1 26 1.645 2.330 1.588 - 1TET H2 27 1.451 2.210 1.679 - 1TET H3 28 1.139 2.225 2.225 - 1TET H4 29 0.794 2.152 1.933 - 1TET H5 30 0.782 2.051 2.074 - 1TET H6 31 0.908 2.008 1.960 - 1TET H7 32 1.010 2.194 1.815 - 1TET H8 33 1.244 2.226 1.742 - 1TET H9 34 1.290 2.415 2.303 - 1TET H10 35 1.467 2.422 2.471 - 1TET H11 36 1.662 2.259 2.450 - 1TET H12 37 1.528 2.126 2.080 - 1TET H13 38 1.797 2.103 2.329 - 1TET H14 39 1.736 2.147 2.048 - 1TET H15 40 1.589 1.924 2.202 - 1TET H16 41 1.612 1.951 2.372 - 1TET H17 42 1.740 1.866 2.280 - 1TET H18 43 1.501 2.457 2.044 - 1TET H19 44 1.693 2.553 1.942 - 2TET C23 45 1.896 2.018 2.074 - 2TET O3 46 1.961 1.955 2.150 - 2TET C24 47 1.952 2.039 1.943 - 2TET C25 48 1.933 2.159 1.870 - 2TET C26 49 1.994 2.175 1.744 - 2TET C27 50 2.072 2.074 1.684 - 2TET C28 51 2.118 2.098 1.542 - 2TET C29 52 2.255 2.068 1.504 - 2TET C30 53 2.287 2.099 1.373 - 2TET C31 54 2.209 2.167 1.279 - 2TET O4 55 2.260 2.199 1.149 - 2TET C32 56 2.383 2.135 1.111 - 2TET C33 57 2.077 2.196 1.319 - 2TET C34 58 2.031 2.155 1.444 - 2TET C35 59 2.355 2.021 1.593 - 2TET C36 60 2.408 1.894 1.580 - 2TET C37 61 2.506 1.851 1.668 - 2TET C38 62 2.546 1.936 1.777 - 2TET C39 63 2.486 2.057 1.790 - 2TET C40 64 2.396 2.100 1.696 - 2TET C41 65 2.526 2.149 1.904 - 2TET N2 66 2.408 2.189 1.974 - 2TET C42 67 2.592 2.276 1.848 - 2TET C43 68 2.097 1.953 1.760 - 2TET C44 69 2.036 1.945 1.884 - 2TET H20 70 1.865 2.241 1.896 - 2TET H21 71 1.968 2.270 1.697 - 2TET H22 72 2.389 2.079 1.346 - 2TET H23 73 2.466 2.170 1.172 - 2TET H24 74 2.409 2.153 1.006 - 2TET H25 75 2.360 2.028 1.121 - 2TET H26 76 2.010 2.255 1.258 - 2TET H27 77 1.930 2.187 1.466 - 2TET H28 78 2.376 1.829 1.499 - 2TET H29 79 2.542 1.750 1.650 - 2TET H30 80 2.626 1.904 1.845 - 2TET H31 81 2.355 2.199 1.702 - 2TET H32 82 2.594 2.099 1.974 - 2TET H33 83 2.329 2.209 1.911 - 2TET H34 84 2.627 2.337 1.932 - 2TET H35 85 2.530 2.337 1.781 - 2TET H36 86 2.684 2.256 1.794 - 2TET H37 87 2.152 1.869 1.719 - 2TET H38 88 2.050 1.849 1.931 - 3TET C45 89 2.410 2.230 2.103 - 3TET O5 90 2.519 2.237 2.157 - 3TET C46 91 2.286 2.288 2.165 - 3TET C47 92 2.161 2.271 2.101 - 3TET C48 93 2.046 2.330 2.148 - 3TET C49 94 2.056 2.421 2.251 - 3TET C50 95 1.931 2.499 2.296 - 3TET C51 96 1.893 2.517 2.430 - 3TET C52 97 1.784 2.600 2.461 - 3TET C53 98 1.708 2.663 2.355 - 3TET O6 99 1.600 2.737 2.395 - 3TET C54 100 1.485 2.722 2.317 - 3TET C55 101 1.744 2.638 2.221 - 3TET C56 102 1.856 2.560 2.193 - 3TET C57 103 1.971 2.447 2.532 - 3TET C58 104 2.022 2.527 2.639 - 3TET C59 105 2.092 2.468 2.746 - 3TET C60 106 2.108 2.326 2.752 - 3TET C61 107 2.058 2.243 2.649 - 3TET C62 108 1.992 2.306 2.534 - 3TET C63 109 2.053 2.091 2.651 - 3TET N3 110 2.109 2.035 2.532 - 3TET C64 111 1.917 2.034 2.682 - 3TET C65 112 2.178 2.446 2.314 - 3TET C66 113 2.291 2.373 2.277 - 3TET H39 114 2.155 2.208 2.013 - 3TET H40 115 1.951 2.312 2.099 - 3TET H41 116 1.769 2.607 2.569 - 3TET H42 117 1.500 2.746 2.211 - 3TET H43 118 1.402 2.781 2.355 - 3TET H44 119 1.447 2.620 2.316 - 3TET H45 120 1.693 2.690 2.140 - 3TET H46 121 1.888 2.543 2.090 - 3TET H47 122 1.999 2.633 2.647 - 3TET H48 123 2.139 2.531 2.820 - 3TET H49 124 2.163 2.268 2.825 - 3TET H50 125 1.946 2.254 2.450 - 3TET H51 126 2.111 2.050 2.734 - 3TET H52 127 2.153 2.101 2.468 - 3TET H53 128 1.878 2.091 2.766 - 3TET H54 129 1.919 1.925 2.690 - 3TET H55 130 1.856 2.061 2.594 - 3TET H56 131 2.181 2.521 2.392 - 3TET H57 132 2.382 2.403 2.326 - 4TET C67 133 2.167 1.909 2.536 - 4TET O7 134 2.141 1.836 2.632 - 4TET C68 135 2.258 1.864 2.430 - 4TET C69 136 2.262 1.923 2.302 - 4TET C70 137 2.351 1.882 2.205 - 4TET C71 138 2.441 1.781 2.233 - 4TET C72 139 2.526 1.731 2.122 - 4TET C73 140 2.667 1.741 2.127 - 4TET C74 141 2.745 1.703 2.019 - 4TET C75 142 2.688 1.654 1.900 - 4TET O8 143 2.757 1.608 1.795 - 4TET C76 144 2.901 1.588 1.796 - 4TET C77 145 2.545 1.639 1.898 - 4TET C78 146 2.466 1.687 2.003 - 4TET C79 147 2.740 1.798 2.244 - 4TET C80 148 2.843 1.726 2.304 - 4TET C81 149 2.908 1.784 2.412 - 4TET C82 150 2.883 1.918 2.449 - 4TET C83 151 2.786 1.992 2.378 - 4TET C84 152 2.715 1.931 2.274 - 4TET C85 153 2.763 2.134 2.422 - 4TET N4 154 2.619 2.141 2.441 - 4TET C86 155 2.810 2.243 2.325 - 4TET C87 156 2.444 1.723 2.360 - 4TET C88 157 2.354 1.767 2.454 - 4TET H58 158 2.186 1.992 2.270 - 4TET H59 159 2.344 1.936 2.111 - 4TET H60 160 2.854 1.708 2.020 - 4TET H61 161 2.933 1.557 1.696 - 4TET H62 162 2.933 1.516 1.873 - 4TET H63 163 2.946 1.682 1.828 - 4TET H64 164 2.500 1.595 1.810 - 4TET H65 165 2.359 1.676 1.989 - 4TET H66 166 2.863 1.622 2.277 - 4TET H67 167 2.986 1.730 2.467 - 4TET H68 168 2.935 1.960 2.535 - 4TET H69 169 2.655 1.991 2.206 - 4TET H70 170 2.820 2.150 2.514 - 4TET H71 171 2.555 2.112 2.368 - 4TET H72 172 2.907 2.210 2.287 - 4TET H73 173 2.817 2.342 2.372 - 4TET H74 174 2.744 2.255 2.239 - 4TET H75 175 2.501 1.636 2.391 - 4TET H76 176 2.354 1.725 2.554 - 5CAP C89 177 1.919 2.570 1.506 - 5CAP O9 178 1.830 2.484 1.573 - 5CAP H77 179 1.890 2.675 1.521 - 5CAP H78 180 1.911 2.548 1.398 - 5CAP H79 181 2.023 2.551 1.534 - 6CAP C90 182 2.437 2.470 2.667 - 6CAP C91 183 2.543 2.371 2.726 - 6CAP C92 184 2.476 2.272 2.825 - 6CAP C93 185 2.643 2.449 2.804 - 6CAP O10 186 2.620 2.303 2.620 - 6CAP C94 187 2.552 2.222 2.532 - 6CAP O11 188 2.434 2.215 2.520 - 6CAP H80 189 2.479 2.527 2.584 - 6CAP H81 190 2.409 2.541 2.746 - 6CAP H82 191 2.345 2.421 2.631 - 6CAP H83 192 2.542 2.189 2.854 - 6CAP H84 193 2.391 2.217 2.783 - 6CAP H85 194 2.452 2.314 2.923 - 6CAP H86 195 2.730 2.384 2.819 - 6CAP H87 196 2.673 2.534 2.742 - 6CAP H88 197 2.608 2.493 2.898 - 4.33738 4.33738 4.33738 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8000.0 - 197 - 1TET C1 1 1.963 2.400 1.711 - 1TET O1 2 2.057 2.415 1.795 - 1TET C2 3 1.824 2.402 1.770 - 1TET C3 4 1.720 2.331 1.699 - 1TET C4 5 1.590 2.319 1.743 - 1TET C5 6 1.551 2.370 1.869 - 1TET C6 7 1.410 2.369 1.905 - 1TET C7 8 1.357 2.349 2.034 - 1TET C8 9 1.219 2.362 2.054 - 1TET C9 10 1.134 2.395 1.954 - 1TET O2 11 1.003 2.386 1.991 - 1TET C10 12 0.910 2.439 1.897 - 1TET C11 13 1.185 2.421 1.829 - 1TET C12 14 1.321 2.406 1.803 - 1TET C13 15 1.440 2.312 2.153 - 1TET C14 16 1.413 2.365 2.279 - 1TET C15 17 1.482 2.320 2.391 - 1TET C16 18 1.571 2.212 2.377 - 1TET C17 19 1.603 2.156 2.251 - 1TET C18 20 1.531 2.205 2.143 - 1TET C19 21 1.710 2.046 2.251 - 1TET N1 22 1.782 2.035 2.123 - 1TET C20 23 1.642 1.910 2.272 - 1TET C21 24 1.651 2.440 1.940 - 1TET C22 25 1.780 2.447 1.895 - 1TET H1 26 1.730 2.297 1.596 - 1TET H2 27 1.517 2.272 1.677 - 1TET H3 28 1.175 2.333 2.149 - 1TET H4 29 0.942 2.538 1.862 - 1TET H5 30 0.808 2.446 1.937 - 1TET H6 31 0.902 2.370 1.812 - 1TET H7 32 1.124 2.457 1.747 - 1TET H8 33 1.359 2.443 1.708 - 1TET H9 34 1.333 2.438 2.290 - 1TET H10 35 1.463 2.368 2.486 - 1TET H11 36 1.626 2.176 2.463 - 1TET H12 37 1.547 2.163 2.045 - 1TET H13 38 1.772 2.067 2.339 - 1TET H14 39 1.729 2.013 2.039 - 1TET H15 40 1.596 1.915 2.371 - 1TET H16 41 1.714 1.827 2.278 - 1TET H17 42 1.569 1.888 2.194 - 1TET H18 43 1.627 2.492 2.032 - 1TET H19 44 1.847 2.499 1.962 - 2TET C23 45 1.916 2.017 2.112 - 2TET O3 46 1.991 2.003 2.208 - 2TET C24 47 1.972 2.005 1.976 - 2TET C25 48 1.904 2.056 1.858 - 2TET C26 49 1.960 2.035 1.730 - 2TET C27 50 2.084 1.972 1.714 - 2TET C28 51 2.132 1.964 1.575 - 2TET C29 52 2.268 1.981 1.543 - 2TET C30 53 2.302 1.967 1.405 - 2TET C31 54 2.210 1.930 1.304 - 2TET O4 55 2.236 1.908 1.172 - 2TET C32 56 2.356 1.831 1.154 - 2TET C33 57 2.080 1.900 1.345 - 2TET C34 58 2.042 1.923 1.478 - 2TET C35 59 2.373 2.030 1.632 - 2TET C36 60 2.492 1.965 1.651 - 2TET C37 61 2.594 2.019 1.736 - 2TET C38 62 2.573 2.147 1.796 - 2TET C39 63 2.450 2.208 1.786 - 2TET C40 64 2.351 2.149 1.705 - 2TET C41 65 2.422 2.327 1.869 - 2TET N2 66 2.310 2.311 1.958 - 2TET C42 67 2.404 2.446 1.769 - 2TET C43 68 2.153 1.921 1.822 - 2TET C44 69 2.099 1.933 1.950 - 2TET H20 70 1.812 2.110 1.870 - 2TET H21 71 1.907 2.084 1.649 - 2TET H22 72 2.401 2.000 1.374 - 2TET H23 73 2.366 1.742 1.216 - 2TET H24 74 2.442 1.895 1.182 - 2TET H25 75 2.365 1.807 1.047 - 2TET H26 76 2.009 1.877 1.266 - 2TET H27 77 1.935 1.916 1.494 - 2TET H28 78 2.508 1.872 1.598 - 2TET H29 79 2.690 1.974 1.758 - 2TET H30 80 2.638 2.191 1.872 - 2TET H31 81 2.252 2.193 1.697 - 2TET H32 82 2.503 2.345 1.940 - 2TET H33 83 2.218 2.330 1.919 - 2TET H34 84 2.496 2.469 1.714 - 2TET H35 85 2.392 2.532 1.836 - 2TET H36 86 2.324 2.443 1.695 - 2TET H37 87 2.250 1.875 1.809 - 2TET H38 88 2.151 1.881 2.029 - 3TET C45 89 2.320 2.321 2.097 - 3TET O5 90 2.422 2.319 2.155 - 3TET C46 91 2.194 2.342 2.179 - 3TET C47 92 2.058 2.327 2.133 - 3TET C48 93 1.946 2.358 2.209 - 3TET C49 94 1.961 2.407 2.338 - 3TET C50 95 1.842 2.451 2.415 - 3TET C51 96 1.836 2.436 2.553 - 3TET C52 97 1.735 2.506 2.620 - 3TET C53 98 1.637 2.586 2.554 - 3TET O6 99 1.540 2.637 2.634 - 3TET C54 100 1.469 2.752 2.579 - 3TET C55 101 1.651 2.603 2.416 - 3TET C56 102 1.755 2.542 2.352 - 3TET C57 103 1.925 2.347 2.638 - 3TET C58 104 1.973 2.383 2.766 - 3TET C59 105 2.034 2.288 2.848 - 3TET C60 106 2.058 2.157 2.803 - 3TET C61 107 2.030 2.124 2.668 - 3TET C62 108 1.967 2.219 2.587 - 3TET C63 109 2.048 1.990 2.616 - 3TET N3 110 2.130 1.975 2.496 - 3TET C64 111 1.921 1.918 2.584 - 3TET C65 112 2.094 2.429 2.384 - 3TET C66 113 2.207 2.393 2.311 - 3TET H39 114 2.034 2.282 2.038 - 3TET H40 115 1.850 2.340 2.161 - 3TET H41 116 1.729 2.510 2.729 - 3TET H42 117 1.411 2.720 2.491 - 3TET H43 118 1.548 2.823 2.554 - 3TET H44 119 1.405 2.795 2.656 - 3TET H45 120 1.574 2.659 2.362 - 3TET H46 121 1.762 2.554 2.243 - 3TET H47 122 1.963 2.482 2.808 - 3TET H48 123 2.065 2.315 2.948 - 3TET H49 124 2.098 2.087 2.874 - 3TET H50 125 1.932 2.196 2.486 - 3TET H51 126 2.094 1.939 2.701 - 3TET H52 127 2.098 2.016 2.407 - 3TET H53 128 1.876 1.951 2.490 - 3TET H54 129 1.847 1.942 2.662 - 3TET H55 130 1.937 1.810 2.584 - 3TET H56 131 2.102 2.483 2.478 - 3TET H57 132 2.304 2.418 2.350 - 4TET C67 133 2.249 1.907 2.495 - 4TET O7 134 2.286 1.852 2.601 - 4TET C68 135 2.322 1.889 2.366 - 4TET C69 136 2.328 1.975 2.253 - 4TET C70 137 2.400 1.944 2.137 - 4TET C71 138 2.493 1.839 2.136 - 4TET C72 139 2.573 1.809 2.023 - 4TET C73 140 2.709 1.831 2.036 - 4TET C74 141 2.795 1.770 1.939 - 4TET C75 142 2.747 1.697 1.836 - 4TET O8 143 2.826 1.639 1.745 - 4TET C76 144 2.860 1.506 1.788 - 4TET C77 145 2.605 1.682 1.816 - 4TET C78 146 2.523 1.745 1.908 - 4TET C79 147 2.774 1.898 2.158 - 4TET C80 148 2.889 1.840 2.221 - 4TET C81 149 2.949 1.916 2.322 - 4TET C82 150 2.885 2.029 2.379 - 4TET C83 151 2.773 2.080 2.318 - 4TET C84 152 2.720 2.016 2.202 - 4TET C85 153 2.709 2.202 2.367 - 4TET N4 154 2.567 2.181 2.392 - 4TET C86 155 2.719 2.325 2.274 - 4TET C87 156 2.494 1.753 2.249 - 4TET C88 157 2.409 1.775 2.360 - 4TET H58 158 2.265 2.063 2.238 - 4TET H59 159 2.393 2.012 2.052 - 4TET H60 160 2.903 1.777 1.950 - 4TET H61 161 2.935 1.509 1.869 - 4TET H62 162 2.895 1.439 1.709 - 4TET H63 163 2.771 1.454 1.824 - 4TET H64 164 2.566 1.628 1.730 - 4TET H65 165 2.415 1.743 1.898 - 4TET H66 166 2.938 1.752 2.181 - 4TET H67 167 3.043 1.878 2.362 - 4TET H68 168 2.942 2.081 2.455 - 4TET H69 169 2.635 2.059 2.150 - 4TET H70 170 2.755 2.228 2.463 - 4TET H71 171 2.515 2.130 2.320 - 4TET H72 172 2.825 2.345 2.255 - 4TET H73 173 2.669 2.413 2.314 - 4TET H74 174 2.669 2.304 2.179 - 4TET H75 175 2.547 1.659 2.235 - 4TET H76 176 2.404 1.699 2.437 - 5CAP C89 177 2.102 2.407 1.519 - 5CAP O9 178 1.979 2.373 1.579 - 5CAP H77 179 2.182 2.338 1.549 - 5CAP H78 180 2.132 2.508 1.546 - 5CAP H79 181 2.092 2.398 1.411 - 6CAP C90 182 2.564 2.485 2.744 - 6CAP C91 183 2.473 2.377 2.690 - 6CAP C92 184 2.334 2.440 2.679 - 6CAP C93 185 2.471 2.256 2.787 - 6CAP O10 186 2.537 2.331 2.568 - 6CAP C94 187 2.485 2.233 2.490 - 6CAP O11 188 2.369 2.193 2.491 - 6CAP H80 189 2.662 2.442 2.771 - 6CAP H81 190 2.528 2.537 2.833 - 6CAP H82 191 2.582 2.564 2.670 - 6CAP H83 192 2.264 2.362 2.647 - 6CAP H84 193 2.331 2.522 2.606 - 6CAP H85 194 2.297 2.471 2.777 - 6CAP H86 195 2.448 2.297 2.887 - 6CAP H87 196 2.404 2.176 2.754 - 6CAP H88 197 2.559 2.193 2.787 - 4.32283 4.32283 4.32283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14000.0 - 197 - 1TET C1 1 1.639 2.133 1.499 - 1TET O1 2 1.752 2.169 1.506 - 1TET C2 3 1.550 2.147 1.614 - 1TET C3 4 1.445 2.052 1.639 - 1TET C4 5 1.351 2.073 1.738 - 1TET C5 6 1.360 2.189 1.817 - 1TET C6 7 1.247 2.217 1.913 - 1TET C7 8 1.268 2.269 2.045 - 1TET C8 9 1.157 2.298 2.122 - 1TET C9 10 1.031 2.268 2.085 - 1TET O2 11 0.915 2.287 2.158 - 1TET C10 12 0.932 2.329 2.297 - 1TET C11 13 1.015 2.217 1.960 - 1TET C12 14 1.116 2.190 1.875 - 1TET C13 15 1.400 2.297 2.110 - 1TET C14 16 1.416 2.424 2.171 - 1TET C15 17 1.533 2.462 2.236 - 1TET C16 18 1.637 2.375 2.240 - 1TET C17 19 1.636 2.244 2.184 - 1TET C18 20 1.514 2.211 2.112 - 1TET C19 21 1.745 2.136 2.188 - 1TET N1 22 1.806 2.120 2.059 - 1TET C20 23 1.684 2.010 2.246 - 1TET C21 24 1.466 2.281 1.793 - 1TET C22 25 1.566 2.257 1.704 - 1TET H1 26 1.429 1.960 1.583 - 1TET H2 27 1.282 1.993 1.766 - 1TET H3 28 1.170 2.339 2.222 - 1TET H4 29 0.997 2.417 2.297 - 1TET H5 30 0.976 2.254 2.365 - 1TET H6 31 0.835 2.363 2.333 - 1TET H7 32 0.916 2.184 1.932 - 1TET H8 33 1.093 2.164 1.772 - 1TET H9 34 1.343 2.505 2.160 - 1TET H10 35 1.537 2.562 2.279 - 1TET H11 36 1.734 2.394 2.286 - 1TET H12 37 1.501 2.116 2.060 - 1TET H13 38 1.825 2.178 2.249 - 1TET H14 39 1.754 2.144 1.975 - 1TET H15 40 1.634 2.027 2.341 - 1TET H16 41 1.767 1.940 2.265 - 1TET H17 42 1.607 1.957 2.187 - 1TET H18 43 1.461 2.379 1.840 - 1TET H19 44 1.643 2.333 1.695 - 2TET C23 45 1.938 2.063 2.047 - 2TET O3 46 1.991 2.008 2.141 - 2TET C24 47 2.005 2.081 1.919 - 2TET C25 48 1.963 2.176 1.832 - 2TET C26 49 2.025 2.185 1.705 - 2TET C27 50 2.129 2.095 1.664 - 2TET C28 51 2.196 2.110 1.533 - 2TET C29 52 2.340 2.095 1.512 - 2TET C30 53 2.392 2.121 1.384 - 2TET C31 54 2.312 2.147 1.276 - 2TET O4 55 2.373 2.164 1.155 - 2TET C32 56 2.292 2.171 1.037 - 2TET C33 57 2.177 2.155 1.295 - 2TET C34 58 2.120 2.142 1.419 - 2TET C35 59 2.441 2.071 1.616 - 2TET C36 60 2.535 1.962 1.602 - 2TET C37 61 2.632 1.933 1.704 - 2TET C38 62 2.649 2.035 1.804 - 2TET C39 63 2.549 2.134 1.825 - 2TET C40 64 2.444 2.148 1.736 - 2TET C41 65 2.578 2.216 1.944 - 2TET N2 66 2.449 2.230 2.017 - 2TET C42 67 2.630 2.353 1.911 - 2TET C43 68 2.162 1.988 1.752 - 2TET C44 69 2.109 1.990 1.884 - 2TET H20 70 1.879 2.244 1.845 - 2TET H21 71 1.987 2.262 1.638 - 2TET H22 72 2.499 2.134 1.372 - 2TET H23 73 2.207 2.102 1.034 - 2TET H24 74 2.359 2.142 0.955 - 2TET H25 75 2.262 2.276 1.029 - 2TET H26 76 2.113 2.174 1.210 - 2TET H27 77 2.011 2.155 1.424 - 2TET H28 78 2.532 1.906 1.509 - 2TET H29 79 2.715 1.863 1.700 - 2TET H30 80 2.737 2.030 1.866 - 2TET H31 81 2.372 2.229 1.754 - 2TET H32 82 2.650 2.160 2.005 - 2TET H33 83 2.368 2.242 1.957 - 2TET H34 84 2.737 2.350 1.887 - 2TET H35 85 2.608 2.427 1.989 - 2TET H36 86 2.577 2.382 1.819 - 2TET H37 87 2.232 1.910 1.722 - 2TET H38 88 2.146 1.911 1.947 - 3TET C45 89 2.440 2.275 2.147 - 3TET O5 90 2.540 2.273 2.216 - 3TET C46 91 2.315 2.349 2.185 - 3TET C47 92 2.194 2.340 2.117 - 3TET C48 93 2.082 2.403 2.170 - 3TET C49 94 2.089 2.488 2.283 - 3TET C50 95 1.967 2.558 2.330 - 3TET C51 96 1.904 2.534 2.454 - 3TET C52 97 1.800 2.622 2.499 - 3TET C53 98 1.747 2.723 2.416 - 3TET O6 99 1.639 2.803 2.448 - 3TET C54 100 1.548 2.742 2.540 - 3TET C55 101 1.810 2.742 2.293 - 3TET C56 102 1.914 2.660 2.245 - 3TET C57 103 1.946 2.437 2.556 - 3TET C58 104 1.971 2.486 2.688 - 3TET C59 105 2.006 2.396 2.792 - 3TET C60 106 2.027 2.260 2.757 - 3TET C61 107 2.008 2.211 2.626 - 3TET C62 108 1.974 2.303 2.524 - 3TET C63 109 2.013 2.060 2.603 - 3TET N3 110 2.119 2.023 2.512 - 3TET C64 111 1.875 1.995 2.556 - 3TET C65 112 2.214 2.502 2.343 - 3TET C66 113 2.323 2.428 2.303 - 3TET H39 114 2.189 2.283 2.025 - 3TET H40 115 1.982 2.391 2.130 - 3TET H41 116 1.764 2.620 2.601 - 3TET H42 117 1.464 2.812 2.554 - 3TET H43 118 1.588 2.720 2.640 - 3TET H44 119 1.514 2.648 2.497 - 3TET H45 120 1.776 2.824 2.231 - 3TET H46 121 1.954 2.657 2.144 - 3TET H47 122 1.953 2.590 2.712 - 3TET H48 123 2.021 2.432 2.893 - 3TET H49 124 2.060 2.186 2.829 - 3TET H50 125 1.955 2.261 2.425 - 3TET H51 126 2.049 2.017 2.697 - 3TET H52 127 2.179 2.099 2.482 - 3TET H53 128 1.865 2.045 2.459 - 3TET H54 129 1.793 2.023 2.623 - 3TET H55 130 1.886 1.886 2.558 - 3TET H56 131 2.220 2.571 2.426 - 3TET H57 132 2.413 2.445 2.360 - 4TET C67 133 2.176 1.898 2.496 - 4TET O7 134 2.131 1.808 2.567 - 4TET C68 135 2.275 1.873 2.391 - 4TET C69 136 2.292 1.963 2.285 - 4TET C70 137 2.385 1.934 2.185 - 4TET C71 138 2.469 1.821 2.201 - 4TET C72 139 2.566 1.789 2.098 - 4TET C73 140 2.712 1.785 2.116 - 4TET C74 141 2.790 1.731 2.014 - 4TET C75 142 2.733 1.667 1.904 - 4TET O8 143 2.808 1.596 1.815 - 4TET C76 144 2.948 1.591 1.839 - 4TET C77 145 2.598 1.668 1.884 - 4TET C78 146 2.518 1.736 1.983 - 4TET C79 147 2.778 1.843 2.241 - 4TET C80 148 2.881 1.773 2.306 - 4TET C81 149 2.932 1.810 2.430 - 4TET C82 150 2.882 1.924 2.495 - 4TET C83 151 2.782 2.000 2.429 - 4TET C84 152 2.729 1.958 2.303 - 4TET C85 153 2.727 2.132 2.490 - 4TET N4 154 2.578 2.146 2.471 - 4TET C86 155 2.814 2.248 2.440 - 4TET C87 156 2.450 1.727 2.309 - 4TET C88 157 2.353 1.758 2.400 - 4TET H58 158 2.236 2.057 2.281 - 4TET H59 159 2.399 2.005 2.105 - 4TET H60 160 2.897 1.730 2.031 - 4TET H61 161 2.996 1.689 1.827 - 4TET H62 162 2.998 1.527 1.766 - 4TET H63 163 2.973 1.550 1.937 - 4TET H64 164 2.549 1.632 1.794 - 4TET H65 165 2.410 1.731 1.972 - 4TET H66 166 2.930 1.689 2.259 - 4TET H67 167 3.012 1.750 2.475 - 4TET H68 168 2.918 1.961 2.590 - 4TET H69 169 2.647 2.012 2.254 - 4TET H70 170 2.737 2.120 2.599 - 4TET H71 171 2.547 2.167 2.377 - 4TET H72 172 2.920 2.222 2.435 - 4TET H73 173 2.796 2.335 2.504 - 4TET H74 174 2.788 2.282 2.340 - 4TET H75 175 2.506 1.636 2.328 - 4TET H76 176 2.338 1.686 2.480 - 5CAP C89 177 1.662 2.069 1.262 - 5CAP O9 178 1.585 2.083 1.382 - 5CAP H77 179 1.759 2.023 1.280 - 5CAP H78 180 1.676 2.169 1.218 - 5CAP H79 181 1.605 2.009 1.191 - 6CAP C90 182 2.567 2.444 2.815 - 6CAP C91 183 2.461 2.346 2.753 - 6CAP C92 184 2.349 2.434 2.692 - 6CAP C93 185 2.390 2.262 2.859 - 6CAP O10 186 2.543 2.261 2.670 - 6CAP C94 187 2.491 2.200 2.558 - 6CAP O11 188 2.372 2.186 2.532 - 6CAP H80 189 2.627 2.498 2.742 - 6CAP H81 190 2.639 2.388 2.874 - 6CAP H82 191 2.512 2.521 2.872 - 6CAP H83 192 2.380 2.490 2.604 - 6CAP H84 193 2.311 2.503 2.767 - 6CAP H85 194 2.270 2.367 2.656 - 6CAP H86 195 2.329 2.185 2.810 - 6CAP H87 196 2.463 2.215 2.926 - 6CAP H88 197 2.326 2.327 2.920 - 4.33112 4.33112 4.33112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20000.0 - 197 - 1TET C1 1 1.932 2.476 1.814 - 1TET O1 2 2.010 2.392 1.767 - 1TET C2 3 1.787 2.443 1.815 - 1TET C3 4 1.736 2.348 1.726 - 1TET C4 5 1.599 2.312 1.738 - 1TET C5 6 1.518 2.379 1.836 - 1TET C6 7 1.379 2.334 1.853 - 1TET C7 8 1.331 2.295 1.978 - 1TET C8 9 1.195 2.266 1.992 - 1TET C9 10 1.103 2.275 1.883 - 1TET O2 11 0.972 2.252 1.901 - 1TET C10 12 0.883 2.254 1.786 - 1TET C11 13 1.157 2.310 1.757 - 1TET C12 14 1.293 2.330 1.745 - 1TET C13 15 1.412 2.288 2.102 - 1TET C14 16 1.368 2.361 2.217 - 1TET C15 17 1.445 2.353 2.335 - 1TET C16 18 1.550 2.262 2.341 - 1TET C17 19 1.587 2.183 2.229 - 1TET C18 20 1.524 2.202 2.109 - 1TET C19 21 1.696 2.075 2.247 - 1TET N1 22 1.777 2.070 2.126 - 1TET C20 23 1.627 1.944 2.281 - 1TET C21 24 1.568 2.483 1.914 - 1TET C22 25 1.702 2.513 1.903 - 1TET H1 26 1.804 2.309 1.650 - 1TET H2 27 1.568 2.231 1.674 - 1TET H3 28 1.144 2.252 2.087 - 1TET H4 29 0.923 2.190 1.708 - 1TET H5 30 0.861 2.352 1.742 - 1TET H6 31 0.791 2.211 1.827 - 1TET H7 32 1.097 2.333 1.670 - 1TET H8 33 1.331 2.377 1.655 - 1TET H9 34 1.280 2.423 2.209 - 1TET H10 35 1.419 2.406 2.426 - 1TET H11 36 1.594 2.243 2.438 - 1TET H12 37 1.559 2.160 2.015 - 1TET H13 38 1.765 2.108 2.325 - 1TET H14 39 1.726 2.092 2.040 - 1TET H15 40 1.700 1.874 2.325 - 1TET H16 41 1.573 1.902 2.196 - 1TET H17 42 1.552 1.963 2.358 - 1TET H18 43 1.502 2.542 1.978 - 1TET H19 44 1.745 2.591 1.964 - 2TET C23 45 1.905 2.016 2.121 - 2TET O3 46 1.954 1.963 2.216 - 2TET C24 47 1.976 2.006 1.988 - 2TET C25 48 1.929 2.089 1.891 - 2TET C26 49 1.970 2.077 1.761 - 2TET C27 50 2.082 1.999 1.729 - 2TET C28 51 2.130 1.981 1.591 - 2TET C29 52 2.262 1.989 1.554 - 2TET C30 53 2.307 1.954 1.424 - 2TET C31 54 2.220 1.901 1.329 - 2TET O4 55 2.251 1.877 1.193 - 2TET C32 56 2.386 1.842 1.156 - 2TET C33 57 2.089 1.895 1.369 - 2TET C34 58 2.044 1.929 1.496 - 2TET C35 59 2.366 2.044 1.648 - 2TET C36 60 2.481 1.972 1.684 - 2TET C37 61 2.565 2.014 1.778 - 2TET C38 62 2.551 2.142 1.838 - 2TET C39 63 2.442 2.222 1.797 - 2TET C40 64 2.349 2.170 1.704 - 2TET C41 65 2.426 2.357 1.853 - 2TET N2 66 2.308 2.360 1.940 - 2TET C42 67 2.410 2.464 1.741 - 2TET C43 68 2.133 1.914 1.832 - 2TET C44 69 2.081 1.916 1.960 - 2TET H20 70 1.855 2.164 1.912 - 2TET H21 71 1.917 2.139 1.689 - 2TET H22 72 2.409 1.977 1.399 - 2TET H23 73 2.424 1.759 1.214 - 2TET H24 74 2.449 1.931 1.165 - 2TET H25 75 2.384 1.815 1.050 - 2TET H26 76 2.015 1.862 1.295 - 2TET H27 77 1.939 1.912 1.524 - 2TET H28 78 2.490 1.877 1.631 - 2TET H29 79 2.641 1.943 1.807 - 2TET H30 80 2.626 2.176 1.909 - 2TET H31 81 2.260 2.225 1.676 - 2TET H32 82 2.513 2.387 1.911 - 2TET H33 83 2.212 2.357 1.906 - 2TET H34 84 2.315 2.449 1.688 - 2TET H35 85 2.491 2.470 1.667 - 2TET H36 86 2.393 2.565 1.783 - 2TET H37 87 2.223 1.855 1.817 - 2TET H38 88 2.123 1.853 2.038 - 3TET C45 89 2.318 2.342 2.078 - 3TET O5 90 2.426 2.326 2.133 - 3TET C46 91 2.200 2.362 2.155 - 3TET C47 92 2.069 2.347 2.104 - 3TET C48 93 1.961 2.369 2.184 - 3TET C49 94 1.972 2.422 2.320 - 3TET C50 95 1.854 2.465 2.389 - 3TET C51 96 1.815 2.446 2.529 - 3TET C52 97 1.698 2.517 2.582 - 3TET C53 98 1.621 2.589 2.499 - 3TET O6 99 1.501 2.642 2.546 - 3TET C54 100 1.525 2.731 2.651 - 3TET C55 101 1.649 2.606 2.367 - 3TET C56 102 1.767 2.550 2.315 - 3TET C57 103 1.901 2.370 2.621 - 3TET C58 104 1.934 2.414 2.750 - 3TET C59 105 2.024 2.341 2.828 - 3TET C60 106 2.068 2.214 2.783 - 3TET C61 107 2.024 2.165 2.659 - 3TET C62 108 1.939 2.241 2.583 - 3TET C63 109 2.065 2.023 2.635 - 3TET N3 110 2.162 2.010 2.524 - 3TET C64 111 1.932 1.937 2.604 - 3TET C65 112 2.103 2.417 2.374 - 3TET C66 113 2.212 2.390 2.293 - 3TET H39 114 2.052 2.315 2.002 - 3TET H40 115 1.861 2.350 2.148 - 3TET H41 116 1.663 2.494 2.683 - 3TET H42 117 1.520 2.687 2.750 - 3TET H43 118 1.449 2.809 2.644 - 3TET H44 119 1.620 2.782 2.633 - 3TET H45 120 1.589 2.652 2.289 - 3TET H46 121 1.793 2.571 2.211 - 3TET H47 122 1.907 2.514 2.783 - 3TET H48 123 2.042 2.377 2.928 - 3TET H49 124 2.129 2.152 2.847 - 3TET H50 125 1.906 2.195 2.490 - 3TET H51 126 2.123 1.983 2.720 - 3TET H52 127 2.176 2.095 2.468 - 3TET H53 128 1.861 1.980 2.532 - 3TET H54 129 1.867 1.928 2.692 - 3TET H55 130 1.962 1.837 2.571 - 3TET H56 131 2.125 2.436 2.478 - 3TET H57 132 2.306 2.394 2.346 - 4TET C67 133 2.244 1.902 2.496 - 4TET O7 134 2.251 1.816 2.586 - 4TET C68 135 2.329 1.888 2.375 - 4TET C69 136 2.324 1.973 2.259 - 4TET C70 137 2.405 1.943 2.155 - 4TET C71 138 2.488 1.833 2.150 - 4TET C72 139 2.571 1.790 2.035 - 4TET C73 140 2.719 1.805 2.034 - 4TET C74 141 2.795 1.732 1.940 - 4TET C75 142 2.724 1.657 1.841 - 4TET O8 143 2.796 1.580 1.756 - 4TET C76 144 2.746 1.443 1.761 - 4TET C77 145 2.585 1.670 1.826 - 4TET C78 146 2.511 1.720 1.933 - 4TET C79 147 2.783 1.882 2.144 - 4TET C80 148 2.892 1.827 2.209 - 4TET C81 149 2.956 1.896 2.319 - 4TET C82 150 2.905 2.018 2.358 - 4TET C83 151 2.793 2.077 2.294 - 4TET C84 152 2.735 2.009 2.185 - 4TET C85 153 2.742 2.208 2.335 - 4TET N4 154 2.599 2.195 2.361 - 4TET C86 155 2.762 2.307 2.227 - 4TET C87 156 2.498 1.760 2.270 - 4TET C88 157 2.425 1.786 2.378 - 4TET H58 158 2.259 2.060 2.257 - 4TET H59 159 2.394 2.008 2.069 - 4TET H60 160 2.902 1.712 1.941 - 4TET H61 161 2.665 1.415 1.693 - 4TET H62 162 2.709 1.409 1.858 - 4TET H63 163 2.833 1.383 1.732 - 4TET H64 164 2.527 1.625 1.745 - 4TET H65 165 2.403 1.707 1.930 - 4TET H66 166 2.933 1.732 2.179 - 4TET H67 167 3.046 1.855 2.364 - 4TET H68 168 2.955 2.067 2.440 - 4TET H69 169 2.645 2.045 2.137 - 4TET H70 170 2.799 2.239 2.424 - 4TET H71 171 2.537 2.192 2.280 - 4TET H72 172 2.730 2.407 2.260 - 4TET H73 173 2.714 2.277 2.133 - 4TET H74 174 2.868 2.310 2.199 - 4TET H75 175 2.559 1.671 2.278 - 4TET H76 176 2.433 1.719 2.463 - 5CAP C89 177 2.098 2.644 1.848 - 5CAP O9 178 1.968 2.588 1.875 - 5CAP H77 179 2.083 2.752 1.860 - 5CAP H78 180 2.130 2.630 1.744 - 5CAP H79 181 2.174 2.610 1.919 - 6CAP C90 182 2.662 2.356 2.791 - 6CAP C91 183 2.549 2.323 2.693 - 6CAP C92 184 2.483 2.461 2.637 - 6CAP C93 185 2.442 2.234 2.761 - 6CAP O10 186 2.617 2.259 2.580 - 6CAP C94 187 2.538 2.232 2.477 - 6CAP O11 188 2.423 2.201 2.481 - 6CAP H80 189 2.741 2.412 2.739 - 6CAP H81 190 2.701 2.272 2.848 - 6CAP H82 191 2.610 2.414 2.868 - 6CAP H83 192 2.394 2.435 2.580 - 6CAP H84 193 2.550 2.517 2.571 - 6CAP H85 194 2.451 2.518 2.725 - 6CAP H86 195 2.478 2.132 2.774 - 6CAP H87 196 2.416 2.279 2.857 - 6CAP H88 197 2.350 2.233 2.703 - 4.33154 4.33154 4.33154 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22000.0 - 197 - 1TET C1 1 1.784 2.326 1.564 - 1TET O1 2 1.741 2.293 1.452 - 1TET C2 3 1.683 2.364 1.670 - 1TET C3 4 1.543 2.364 1.649 - 1TET C4 5 1.452 2.388 1.747 - 1TET C5 6 1.489 2.415 1.879 - 1TET C6 7 1.386 2.442 1.976 - 1TET C7 8 1.377 2.376 2.102 - 1TET C8 9 1.270 2.412 2.187 - 1TET C9 10 1.172 2.501 2.149 - 1TET O2 11 1.062 2.520 2.230 - 1TET C10 12 0.931 2.499 2.160 - 1TET C11 13 1.179 2.559 2.026 - 1TET C12 14 1.280 2.532 1.939 - 1TET C13 15 1.471 2.271 2.143 - 1TET C14 16 1.523 2.273 2.271 - 1TET C15 17 1.597 2.161 2.317 - 1TET C16 18 1.621 2.055 2.235 - 1TET C17 19 1.575 2.053 2.104 - 1TET C18 20 1.501 2.159 2.058 - 1TET C19 21 1.597 1.937 2.008 - 1TET N1 22 1.727 1.970 1.939 - 1TET C20 23 1.490 1.912 1.906 - 1TET C21 24 1.630 2.415 1.910 - 1TET C22 25 1.721 2.383 1.806 - 1TET H1 26 1.511 2.345 1.546 - 1TET H2 27 1.346 2.379 1.724 - 1TET H3 28 1.257 2.359 2.281 - 1TET H4 29 0.939 2.446 2.065 - 1TET H5 30 0.884 2.596 2.142 - 1TET H6 31 0.869 2.443 2.229 - 1TET H7 32 1.091 2.620 2.003 - 1TET H8 33 1.279 2.593 1.850 - 1TET H9 34 1.501 2.344 2.350 - 1TET H10 35 1.631 2.162 2.420 - 1TET H11 36 1.670 1.965 2.272 - 1TET H12 37 1.471 2.174 1.955 - 1TET H13 38 1.611 1.851 2.074 - 1TET H14 39 1.759 2.066 1.922 - 1TET H15 40 1.488 1.999 1.839 - 1TET H16 41 1.391 1.900 1.952 - 1TET H17 42 1.504 1.824 1.842 - 1TET H18 43 1.663 2.431 2.012 - 1TET H19 44 1.828 2.379 1.831 - 2TET C23 45 1.802 1.871 1.888 - 2TET O3 46 1.772 1.755 1.919 - 2TET C24 47 1.909 1.904 1.790 - 2TET C25 48 1.967 2.034 1.791 - 2TET C26 49 2.060 2.068 1.696 - 2TET C27 50 2.103 1.979 1.595 - 2TET C28 51 2.194 2.021 1.490 - 2TET C29 52 2.337 2.031 1.517 - 2TET C30 53 2.433 2.065 1.416 - 2TET C31 54 2.388 2.089 1.290 - 2TET O4 55 2.477 2.123 1.193 - 2TET C32 56 2.443 2.088 1.060 - 2TET C33 57 2.250 2.079 1.264 - 2TET C34 58 2.158 2.042 1.359 - 2TET C35 59 2.381 1.996 1.651 - 2TET C36 60 2.392 1.857 1.686 - 2TET C37 61 2.447 1.820 1.808 - 2TET C38 62 2.474 1.921 1.907 - 2TET C39 63 2.457 2.057 1.875 - 2TET C40 64 2.405 2.090 1.747 - 2TET C41 65 2.483 2.159 1.979 - 2TET N2 66 2.361 2.201 2.050 - 2TET C42 67 2.541 2.285 1.919 - 2TET C43 68 2.050 1.850 1.591 - 2TET C44 69 1.956 1.811 1.697 - 2TET H20 70 1.932 2.119 1.851 - 2TET H21 71 2.105 2.165 1.704 - 2TET H22 72 2.540 2.056 1.435 - 2TET H23 73 2.371 2.158 1.016 - 2TET H24 74 2.398 1.989 1.047 - 2TET H25 75 2.534 2.084 0.998 - 2TET H26 76 2.210 2.101 1.165 - 2TET H27 77 2.054 2.041 1.328 - 2TET H28 78 2.366 1.781 1.612 - 2TET H29 79 2.469 1.716 1.831 - 2TET H30 80 2.519 1.873 1.993 - 2TET H31 81 2.388 2.193 1.720 - 2TET H32 82 2.555 2.113 2.047 - 2TET H33 83 2.283 2.236 1.995 - 2TET H34 84 2.632 2.262 1.862 - 2TET H35 85 2.572 2.349 2.003 - 2TET H36 86 2.479 2.344 1.851 - 2TET H37 87 2.071 1.773 1.518 - 2TET H38 88 1.923 1.707 1.697 - 3TET C45 89 2.345 2.214 2.190 - 3TET O5 90 2.444 2.189 2.256 - 3TET C46 91 2.211 2.255 2.241 - 3TET C47 92 2.099 2.237 2.159 - 3TET C48 93 1.976 2.287 2.215 - 3TET C49 94 1.966 2.356 2.340 - 3TET C50 95 1.841 2.411 2.387 - 3TET C51 96 1.797 2.404 2.524 - 3TET C52 97 1.686 2.489 2.565 - 3TET C53 98 1.629 2.580 2.473 - 3TET O6 99 1.517 2.650 2.498 - 3TET C54 100 1.490 2.694 2.635 - 3TET C55 101 1.663 2.574 2.338 - 3TET C56 102 1.770 2.496 2.299 - 3TET C57 103 1.849 2.316 2.624 - 3TET C58 104 1.900 2.367 2.746 - 3TET C59 105 1.953 2.285 2.846 - 3TET C60 106 1.955 2.144 2.820 - 3TET C61 107 1.920 2.086 2.696 - 3TET C62 108 1.861 2.178 2.604 - 3TET C63 109 1.926 1.943 2.671 - 3TET N3 110 2.052 1.914 2.603 - 3TET C64 111 1.811 1.892 2.585 - 3TET C65 112 2.084 2.367 2.411 - 3TET C66 113 2.208 2.326 2.363 - 3TET H39 114 2.102 2.178 2.069 - 3TET H40 115 1.888 2.274 2.154 - 3TET H41 116 1.651 2.486 2.668 - 3TET H42 117 1.503 2.619 2.713 - 3TET H43 118 1.385 2.725 2.640 - 3TET H44 119 1.554 2.779 2.658 - 3TET H45 120 1.601 2.629 2.267 - 3TET H46 121 1.805 2.494 2.197 - 3TET H47 122 1.884 2.472 2.765 - 3TET H48 123 1.988 2.335 2.935 - 3TET H49 124 1.973 2.082 2.907 - 3TET H50 125 1.836 2.145 2.502 - 3TET H51 126 1.928 1.898 2.770 - 3TET H52 127 2.101 1.984 2.548 - 3TET H53 128 1.806 1.784 2.599 - 3TET H54 129 1.815 1.909 2.477 - 3TET H55 130 1.715 1.932 2.623 - 3TET H56 131 2.071 2.417 2.506 - 3TET H57 132 2.295 2.345 2.426 - 4TET C67 133 2.112 1.790 2.606 - 4TET O7 134 2.076 1.712 2.691 - 4TET C68 135 2.230 1.773 2.510 - 4TET C69 136 2.274 1.876 2.435 - 4TET C70 137 2.378 1.860 2.342 - 4TET C71 138 2.440 1.733 2.326 - 4TET C72 139 2.541 1.715 2.220 - 4TET C73 140 2.661 1.788 2.205 - 4TET C74 141 2.747 1.768 2.102 - 4TET C75 142 2.724 1.675 2.004 - 4TET O8 143 2.804 1.681 1.890 - 4TET C76 144 2.800 1.580 1.785 - 4TET C77 145 2.606 1.603 2.014 - 4TET C78 146 2.515 1.616 2.122 - 4TET C79 147 2.700 1.884 2.311 - 4TET C80 148 2.719 1.836 2.444 - 4TET C81 149 2.748 1.930 2.543 - 4TET C82 150 2.767 2.068 2.512 - 4TET C83 151 2.755 2.114 2.380 - 4TET C84 152 2.721 2.020 2.282 - 4TET C85 153 2.780 2.265 2.349 - 4TET N4 154 2.660 2.343 2.374 - 4TET C86 155 2.812 2.301 2.200 - 4TET C87 156 2.395 1.633 2.413 - 4TET C88 157 2.291 1.648 2.501 - 4TET H58 158 2.237 1.978 2.444 - 4TET H59 159 2.413 1.946 2.289 - 4TET H60 160 2.836 1.829 2.096 - 4TET H61 161 2.866 1.617 1.706 - 4TET H62 162 2.697 1.563 1.753 - 4TET H63 163 2.845 1.488 1.823 - 4TET H64 164 2.582 1.528 1.939 - 4TET H65 165 2.424 1.557 2.124 - 4TET H66 166 2.700 1.731 2.463 - 4TET H67 167 2.750 1.886 2.642 - 4TET H68 168 2.779 2.134 2.597 - 4TET H69 169 2.706 2.060 2.183 - 4TET H70 170 2.860 2.296 2.417 - 4TET H71 171 2.571 2.303 2.346 - 4TET H72 172 2.849 2.404 2.198 - 4TET H73 173 2.722 2.289 2.138 - 4TET H74 174 2.889 2.230 2.166 - 4TET H75 175 2.451 1.540 2.419 - 4TET H76 176 2.259 1.567 2.566 - 5CAP C89 177 2.014 2.346 1.484 - 5CAP O9 178 1.918 2.339 1.597 - 5CAP H77 179 2.002 2.265 1.411 - 5CAP H78 180 2.117 2.347 1.521 - 5CAP H79 181 1.999 2.444 1.437 - 6CAP C90 182 2.653 2.761 2.451 - 6CAP C91 183 2.745 2.661 2.533 - 6CAP C92 184 2.704 2.657 2.680 - 6CAP C93 185 2.889 2.725 2.525 - 6CAP O10 186 2.763 2.526 2.481 - 6CAP C94 187 2.649 2.461 2.444 - 6CAP O11 188 2.534 2.485 2.481 - 6CAP H80 189 2.547 2.743 2.468 - 6CAP H81 190 2.672 2.769 2.343 - 6CAP H82 191 2.670 2.863 2.485 - 6CAP H83 192 2.718 2.758 2.720 - 6CAP H84 193 2.763 2.586 2.740 - 6CAP H85 194 2.599 2.629 2.682 - 6CAP H86 195 2.906 2.764 2.424 - 6CAP H87 196 2.911 2.812 2.588 - 6CAP H88 197 2.964 2.648 2.546 - 4.33522 4.33522 4.33522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24000.0 - 197 - 1TET C1 1 1.747 2.305 1.555 - 1TET O1 2 1.812 2.408 1.576 - 1TET C2 3 1.628 2.268 1.643 - 1TET C3 4 1.549 2.156 1.629 - 1TET C4 5 1.437 2.138 1.701 - 1TET C5 6 1.391 2.225 1.797 - 1TET C6 7 1.269 2.210 1.878 - 1TET C7 8 1.264 2.232 2.016 - 1TET C8 9 1.143 2.215 2.088 - 1TET C9 10 1.024 2.174 2.025 - 1TET O2 11 0.903 2.153 2.086 - 1TET C10 12 0.883 2.186 2.223 - 1TET C11 13 1.033 2.138 1.887 - 1TET C12 14 1.153 2.160 1.819 - 1TET C13 15 1.374 2.272 2.092 - 1TET C14 16 1.366 2.396 2.144 - 1TET C15 17 1.474 2.436 2.217 - 1TET C16 18 1.587 2.361 2.236 - 1TET C17 19 1.602 2.233 2.178 - 1TET C18 20 1.491 2.193 2.098 - 1TET C19 21 1.723 2.150 2.208 - 1TET N1 22 1.799 2.132 2.089 - 1TET C20 23 1.679 2.008 2.261 - 1TET C21 24 1.473 2.340 1.814 - 1TET C22 25 1.589 2.359 1.739 - 1TET H1 26 1.567 2.087 1.547 - 1TET H2 27 1.384 2.044 1.687 - 1TET H3 28 1.144 2.222 2.196 - 1TET H4 29 0.948 2.127 2.289 - 1TET H5 30 0.780 2.163 2.250 - 1TET H6 31 0.890 2.294 2.239 - 1TET H7 32 0.948 2.095 1.835 - 1TET H8 33 1.146 2.142 1.713 - 1TET H9 34 1.284 2.466 2.130 - 1TET H10 35 1.477 2.538 2.254 - 1TET H11 36 1.668 2.402 2.295 - 1TET H12 37 1.484 2.101 2.041 - 1TET H13 38 1.783 2.201 2.284 - 1TET H14 39 1.753 2.161 2.002 - 1TET H15 40 1.633 1.938 2.191 - 1TET H16 41 1.614 2.024 2.348 - 1TET H17 42 1.769 1.960 2.300 - 1TET H18 43 1.452 2.418 1.886 - 1TET H19 44 1.641 2.452 1.762 - 2TET C23 45 1.927 2.086 2.083 - 2TET O3 46 1.977 2.037 2.185 - 2TET C24 47 2.003 2.089 1.952 - 2TET C25 48 1.960 2.169 1.839 - 2TET C26 49 2.029 2.161 1.721 - 2TET C27 50 2.130 2.070 1.703 - 2TET C28 51 2.194 2.061 1.570 - 2TET C29 52 2.331 2.049 1.554 - 2TET C30 53 2.386 2.049 1.425 - 2TET C31 54 2.310 2.052 1.309 - 2TET O4 55 2.377 2.052 1.187 - 2TET C32 56 2.313 2.126 1.074 - 2TET C33 57 2.172 2.052 1.328 - 2TET C34 58 2.115 2.055 1.455 - 2TET C35 59 2.427 2.051 1.665 - 2TET C36 60 2.527 1.955 1.673 - 2TET C37 61 2.628 1.968 1.769 - 2TET C38 62 2.625 2.075 1.858 - 2TET C39 63 2.531 2.175 1.846 - 2TET C40 64 2.430 2.160 1.753 - 2TET C41 65 2.534 2.290 1.944 - 2TET N2 66 2.413 2.303 2.028 - 2TET C42 67 2.546 2.424 1.867 - 2TET C43 68 2.173 1.994 1.807 - 2TET C44 69 2.112 2.011 1.935 - 2TET H20 70 1.874 2.237 1.839 - 2TET H21 71 2.017 2.233 1.641 - 2TET H22 72 2.494 2.048 1.415 - 2TET H23 73 2.390 2.176 1.014 - 2TET H24 74 2.248 2.205 1.111 - 2TET H25 75 2.263 2.061 1.003 - 2TET H26 76 2.103 2.044 1.244 - 2TET H27 77 2.007 2.057 1.466 - 2TET H28 78 2.530 1.880 1.595 - 2TET H29 79 2.707 1.893 1.778 - 2TET H30 80 2.699 2.070 1.936 - 2TET H31 81 2.350 2.232 1.736 - 2TET H32 82 2.618 2.281 2.014 - 2TET H33 83 2.329 2.340 1.982 - 2TET H34 84 2.522 2.508 1.933 - 2TET H35 85 2.470 2.427 1.788 - 2TET H36 86 2.644 2.446 1.825 - 2TET H37 87 2.252 1.920 1.801 - 2TET H38 88 2.145 1.943 2.012 - 3TET C45 89 2.398 2.301 2.163 - 3TET O5 90 2.497 2.284 2.232 - 3TET C46 91 2.263 2.349 2.223 - 3TET C47 92 2.153 2.361 2.145 - 3TET C48 93 2.033 2.413 2.195 - 3TET C49 94 2.026 2.452 2.326 - 3TET C50 95 1.905 2.528 2.373 - 3TET C51 96 1.849 2.520 2.508 - 3TET C52 97 1.741 2.605 2.537 - 3TET C53 98 1.689 2.700 2.448 - 3TET O6 99 1.584 2.775 2.490 - 3TET C54 100 1.529 2.875 2.397 - 3TET C55 101 1.749 2.704 2.319 - 3TET C56 102 1.853 2.623 2.284 - 3TET C57 103 1.890 2.423 2.609 - 3TET C58 104 1.923 2.463 2.740 - 3TET C59 105 1.965 2.368 2.835 - 3TET C60 106 1.970 2.228 2.803 - 3TET C61 107 1.939 2.191 2.673 - 3TET C62 108 1.897 2.288 2.580 - 3TET C63 109 1.958 2.047 2.634 - 3TET N3 110 2.063 2.029 2.533 - 3TET C64 111 1.823 1.980 2.599 - 3TET C65 112 2.138 2.432 2.413 - 3TET C66 113 2.261 2.384 2.357 - 3TET H39 114 2.162 2.323 2.044 - 3TET H40 115 1.948 2.416 2.128 - 3TET H41 116 1.695 2.596 2.635 - 3TET H42 117 1.456 2.940 2.447 - 3TET H43 118 1.483 2.822 2.315 - 3TET H44 119 1.606 2.943 2.361 - 3TET H45 120 1.709 2.767 2.240 - 3TET H46 121 1.892 2.635 2.183 - 3TET H47 122 1.911 2.567 2.764 - 3TET H48 123 1.989 2.407 2.934 - 3TET H49 124 2.010 2.157 2.874 - 3TET H50 125 1.882 2.255 2.477 - 3TET H51 126 1.981 1.998 2.731 - 3TET H52 127 2.028 2.030 2.437 - 3TET H53 128 1.837 1.880 2.558 - 3TET H54 129 1.778 2.046 2.525 - 3TET H55 130 1.762 1.980 2.689 - 3TET H56 131 2.140 2.470 2.514 - 3TET H57 132 2.352 2.376 2.416 - 4TET C67 133 2.180 1.968 2.557 - 4TET O7 134 2.213 1.967 2.675 - 4TET C68 135 2.281 1.929 2.450 - 4TET C69 136 2.277 1.976 2.318 - 4TET C70 137 2.364 1.935 2.222 - 4TET C71 138 2.470 1.853 2.256 - 4TET C72 139 2.553 1.794 2.154 - 4TET C73 140 2.694 1.793 2.159 - 4TET C74 141 2.766 1.730 2.058 - 4TET C75 142 2.707 1.668 1.948 - 4TET O8 143 2.789 1.611 1.858 - 4TET C76 144 2.740 1.504 1.770 - 4TET C77 145 2.565 1.675 1.941 - 4TET C78 146 2.493 1.739 2.039 - 4TET C79 147 2.784 1.867 2.254 - 4TET C80 148 2.878 1.796 2.329 - 4TET C81 149 2.972 1.863 2.405 - 4TET C82 150 2.976 2.006 2.405 - 4TET C83 151 2.879 2.078 2.335 - 4TET C84 152 2.782 2.005 2.260 - 4TET C85 153 2.877 2.229 2.353 - 4TET N4 154 2.749 2.258 2.404 - 4TET C86 155 2.895 2.289 2.209 - 4TET C87 156 2.485 1.812 2.385 - 4TET C88 157 2.395 1.851 2.483 - 4TET H58 158 2.197 2.046 2.292 - 4TET H59 159 2.352 1.973 2.121 - 4TET H60 160 2.874 1.734 2.070 - 4TET H61 161 2.816 1.458 1.706 - 4TET H62 162 2.662 1.541 1.703 - 4TET H63 163 2.697 1.423 1.832 - 4TET H64 164 2.513 1.633 1.855 - 4TET H65 165 2.386 1.738 2.027 - 4TET H66 166 2.876 1.688 2.329 - 4TET H67 167 3.051 1.805 2.452 - 4TET H68 168 3.057 2.053 2.461 - 4TET H69 169 2.706 2.054 2.202 - 4TET H70 170 2.954 2.264 2.423 - 4TET H71 171 2.669 2.225 2.349 - 4TET H72 172 2.875 2.395 2.228 - 4TET H73 173 2.821 2.254 2.136 - 4TET H74 174 2.997 2.271 2.172 - 4TET H75 175 2.569 1.752 2.422 - 4TET H76 176 2.405 1.818 2.586 - 5CAP C89 177 1.856 2.276 1.333 - 5CAP O9 178 1.767 2.227 1.440 - 5CAP H77 179 1.820 2.378 1.314 - 5CAP H78 180 1.836 2.218 1.242 - 5CAP H79 181 1.961 2.282 1.362 - 6CAP C90 182 2.565 2.094 2.687 - 6CAP C91 183 2.530 2.248 2.685 - 6CAP C92 184 2.562 2.315 2.819 - 6CAP C93 185 2.382 2.264 2.656 - 6CAP O10 186 2.591 2.307 2.569 - 6CAP C94 187 2.720 2.281 2.537 - 6CAP O11 188 2.814 2.288 2.620 - 6CAP H80 189 2.533 2.059 2.588 - 6CAP H81 190 2.514 2.030 2.759 - 6CAP H82 191 2.673 2.081 2.701 - 6CAP H83 192 2.662 2.290 2.854 - 6CAP H84 193 2.493 2.283 2.897 - 6CAP H85 194 2.552 2.422 2.810 - 6CAP H86 195 2.353 2.206 2.568 - 6CAP H87 196 2.322 2.234 2.742 - 6CAP H88 197 2.365 2.371 2.642 - 4.33818 4.33818 4.33818 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28000.0 - 197 - 1TET C1 1 1.839 2.500 1.704 - 1TET O1 2 1.888 2.600 1.762 - 1TET C2 3 1.708 2.445 1.769 - 1TET C3 4 1.640 2.344 1.704 - 1TET C4 5 1.519 2.294 1.749 - 1TET C5 6 1.460 2.351 1.860 - 1TET C6 7 1.325 2.316 1.901 - 1TET C7 8 1.295 2.286 2.036 - 1TET C8 9 1.167 2.240 2.070 - 1TET C9 10 1.059 2.236 1.974 - 1TET O2 11 0.949 2.177 2.021 - 1TET C10 12 0.826 2.192 1.947 - 1TET C11 13 1.091 2.263 1.836 - 1TET C12 14 1.222 2.317 1.806 - 1TET C13 15 1.396 2.286 2.144 - 1TET C14 16 1.390 2.380 2.250 - 1TET C15 17 1.485 2.377 2.349 - 1TET C16 18 1.590 2.286 2.344 - 1TET C17 19 1.601 2.194 2.240 - 1TET C18 20 1.503 2.200 2.139 - 1TET C19 21 1.711 2.095 2.252 - 1TET N1 22 1.788 2.087 2.124 - 1TET C20 23 1.647 1.962 2.289 - 1TET C21 24 1.522 2.460 1.919 - 1TET C22 25 1.648 2.505 1.884 - 1TET H1 26 1.678 2.294 1.616 - 1TET H2 27 1.465 2.217 1.695 - 1TET H3 28 1.153 2.205 2.172 - 1TET H4 29 0.801 2.296 1.922 - 1TET H5 30 0.742 2.159 2.009 - 1TET H6 31 0.823 2.124 1.860 - 1TET H7 32 1.020 2.252 1.753 - 1TET H8 33 1.244 2.348 1.704 - 1TET H9 34 1.302 2.442 2.253 - 1TET H10 35 1.477 2.447 2.431 - 1TET H11 36 1.667 2.288 2.421 - 1TET H12 37 1.502 2.125 2.061 - 1TET H13 38 1.783 2.131 2.326 - 1TET H14 39 1.725 2.101 2.046 - 1TET H15 40 1.585 1.968 2.380 - 1TET H16 41 1.722 1.887 2.314 - 1TET H17 42 1.598 1.918 2.201 - 1TET H18 43 1.469 2.505 2.004 - 1TET H19 44 1.697 2.586 1.939 - 2TET C23 45 1.919 2.057 2.108 - 2TET O3 46 1.985 2.023 2.203 - 2TET C24 47 1.963 2.050 1.968 - 2TET C25 48 1.914 2.138 1.868 - 2TET C26 49 1.971 2.129 1.740 - 2TET C27 50 2.069 2.033 1.702 - 2TET C28 51 2.113 2.012 1.565 - 2TET C29 52 2.244 1.981 1.520 - 2TET C30 53 2.258 1.946 1.380 - 2TET C31 54 2.145 1.939 1.295 - 2TET O4 55 2.169 1.891 1.174 - 2TET C32 56 2.063 1.856 1.088 - 2TET C33 57 2.019 1.989 1.336 - 2TET C34 58 2.010 2.033 1.469 - 2TET C35 59 2.374 1.979 1.597 - 2TET C36 60 2.470 1.881 1.578 - 2TET C37 61 2.586 1.880 1.651 - 2TET C38 62 2.598 1.986 1.747 - 2TET C39 63 2.504 2.080 1.772 - 2TET C40 64 2.392 2.080 1.690 - 2TET C41 65 2.521 2.175 1.896 - 2TET N2 66 2.393 2.201 1.955 - 2TET C42 67 2.584 2.299 1.837 - 2TET C43 68 2.121 1.955 1.815 - 2TET C44 69 2.070 1.964 1.939 - 2TET H20 70 1.842 2.217 1.890 - 2TET H21 71 1.937 2.195 1.660 - 2TET H22 72 2.353 1.922 1.331 - 2TET H23 73 2.094 1.830 0.986 - 2TET H24 74 1.990 1.935 1.073 - 2TET H25 75 1.998 1.775 1.117 - 2TET H26 76 1.944 1.987 1.259 - 2TET H27 77 1.912 2.069 1.498 - 2TET H28 78 2.459 1.807 1.498 - 2TET H29 79 2.665 1.805 1.645 - 2TET H30 80 2.694 1.989 1.799 - 2TET H31 81 2.320 2.160 1.701 - 2TET H32 82 2.589 2.124 1.964 - 2TET H33 83 2.308 2.190 1.900 - 2TET H34 84 2.515 2.350 1.768 - 2TET H35 85 2.677 2.280 1.781 - 2TET H36 86 2.603 2.376 1.912 - 2TET H37 87 2.201 1.886 1.790 - 2TET H38 88 2.103 1.891 2.012 - 3TET C45 89 2.378 2.263 2.078 - 3TET O5 90 2.484 2.282 2.138 - 3TET C46 91 2.252 2.326 2.137 - 3TET C47 92 2.128 2.323 2.070 - 3TET C48 93 2.017 2.373 2.127 - 3TET C49 94 2.022 2.443 2.244 - 3TET C50 95 1.898 2.508 2.303 - 3TET C51 96 1.862 2.505 2.445 - 3TET C52 97 1.755 2.583 2.488 - 3TET C53 98 1.675 2.658 2.398 - 3TET O6 99 1.575 2.735 2.450 - 3TET C54 100 1.478 2.797 2.369 - 3TET C55 101 1.700 2.650 2.261 - 3TET C56 102 1.809 2.580 2.216 - 3TET C57 103 1.944 2.437 2.552 - 3TET C58 104 1.998 2.504 2.663 - 3TET C59 105 2.060 2.431 2.759 - 3TET C60 106 2.086 2.293 2.748 - 3TET C61 107 2.042 2.223 2.636 - 3TET C62 108 1.971 2.294 2.538 - 3TET C63 109 2.043 2.074 2.631 - 3TET N3 110 2.157 2.053 2.542 - 3TET C64 111 1.917 2.015 2.564 - 3TET C65 112 2.146 2.450 2.310 - 3TET C66 113 2.260 2.391 2.265 - 3TET H39 114 2.118 2.271 1.974 - 3TET H40 115 1.923 2.366 2.071 - 3TET H41 116 1.736 2.600 2.594 - 3TET H42 117 1.397 2.844 2.425 - 3TET H43 118 1.422 2.732 2.302 - 3TET H44 119 1.525 2.870 2.301 - 3TET H45 120 1.642 2.711 2.193 - 3TET H46 121 1.831 2.586 2.110 - 3TET H47 122 1.980 2.610 2.667 - 3TET H48 123 2.111 2.487 2.838 - 3TET H49 124 2.144 2.242 2.824 - 3TET H50 125 1.935 2.248 2.447 - 3TET H51 126 2.075 2.035 2.728 - 3TET H52 127 2.192 2.134 2.492 - 3TET H53 128 1.919 2.018 2.454 - 3TET H54 129 1.832 2.067 2.610 - 3TET H55 130 1.903 1.909 2.585 - 3TET H56 131 2.155 2.504 2.405 - 3TET H57 132 2.347 2.403 2.328 - 4TET C67 133 2.230 1.939 2.537 - 4TET O7 134 2.200 1.846 2.613 - 4TET C68 135 2.320 1.918 2.427 - 4TET C69 136 2.304 1.972 2.299 - 4TET C70 137 2.397 1.951 2.198 - 4TET C71 138 2.505 1.868 2.225 - 4TET C72 139 2.602 1.824 2.121 - 4TET C73 140 2.743 1.852 2.116 - 4TET C74 141 2.824 1.793 2.012 - 4TET C75 142 2.768 1.727 1.905 - 4TET O8 143 2.839 1.661 1.807 - 4TET C76 144 2.947 1.735 1.743 - 4TET C77 145 2.631 1.698 1.910 - 4TET C78 146 2.552 1.751 2.014 - 4TET C79 147 2.810 1.933 2.218 - 4TET C80 148 2.933 1.901 2.268 - 4TET C81 149 2.992 1.976 2.374 - 4TET C82 150 2.926 2.091 2.416 - 4TET C83 151 2.799 2.130 2.371 - 4TET C84 152 2.742 2.054 2.270 - 4TET C85 153 2.736 2.252 2.437 - 4TET N4 154 2.592 2.245 2.449 - 4TET C86 155 2.772 2.371 2.345 - 4TET C87 156 2.528 1.820 2.354 - 4TET C88 157 2.433 1.845 2.450 - 4TET H58 158 2.226 2.043 2.275 - 4TET H59 159 2.372 1.995 2.102 - 4TET H60 160 2.932 1.805 2.020 - 4TET H61 161 3.018 1.670 1.690 - 4TET H62 162 3.007 1.799 1.808 - 4TET H63 163 2.908 1.805 1.669 - 4TET H64 164 2.578 1.641 1.834 - 4TET H65 165 2.447 1.724 2.012 - 4TET H66 166 2.994 1.819 2.234 - 4TET H67 167 3.088 1.961 2.422 - 4TET H68 168 2.977 2.156 2.488 - 4TET H69 169 2.645 2.074 2.228 - 4TET H70 170 2.789 2.264 2.533 - 4TET H71 171 2.541 2.216 2.365 - 4TET H72 172 2.756 2.472 2.384 - 4TET H73 173 2.701 2.364 2.261 - 4TET H74 174 2.875 2.362 2.309 - 4TET H75 175 2.619 1.761 2.369 - 4TET H76 176 2.454 1.807 2.550 - 5CAP C89 177 2.020 2.499 1.540 - 5CAP O9 178 1.903 2.435 1.597 - 5CAP H77 179 2.024 2.609 1.543 - 5CAP H78 180 2.037 2.467 1.437 - 5CAP H79 181 2.109 2.459 1.593 - 6CAP C90 182 2.634 2.134 2.903 - 6CAP C91 183 2.523 2.154 2.804 - 6CAP C92 184 2.427 2.263 2.864 - 6CAP C93 185 2.452 2.017 2.793 - 6CAP O10 186 2.590 2.193 2.687 - 6CAP C94 187 2.524 2.212 2.568 - 6CAP O11 188 2.400 2.216 2.553 - 6CAP H80 189 2.694 2.222 2.932 - 6CAP H81 190 2.705 2.062 2.859 - 6CAP H82 191 2.593 2.090 2.993 - 6CAP H83 192 2.353 2.291 2.790 - 6CAP H84 193 2.478 2.357 2.892 - 6CAP H85 194 2.373 2.221 2.949 - 6CAP H86 195 2.430 1.965 2.887 - 6CAP H87 196 2.359 2.027 2.736 - 6CAP H88 197 2.517 1.952 2.734 - 4.34393 4.34393 4.34393 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34000.0 - 197 - 1TET C1 1 2.031 2.526 1.952 - 1TET O1 2 2.119 2.457 1.901 - 1TET C2 3 1.894 2.498 1.906 - 1TET C3 4 1.875 2.421 1.790 - 1TET C4 5 1.740 2.400 1.758 - 1TET C5 6 1.631 2.440 1.830 - 1TET C6 7 1.491 2.404 1.783 - 1TET C7 8 1.391 2.347 1.867 - 1TET C8 9 1.270 2.304 1.810 - 1TET C9 10 1.251 2.313 1.670 - 1TET O2 11 1.140 2.260 1.612 - 1TET C10 12 1.168 2.175 1.501 - 1TET C11 13 1.339 2.385 1.588 - 1TET C12 14 1.457 2.430 1.644 - 1TET C13 15 1.422 2.329 2.011 - 1TET C14 16 1.348 2.402 2.106 - 1TET C15 17 1.360 2.376 2.242 - 1TET C16 18 1.444 2.273 2.284 - 1TET C17 19 1.520 2.200 2.196 - 1TET C18 20 1.508 2.230 2.055 - 1TET C19 21 1.603 2.085 2.251 - 1TET N1 22 1.691 2.027 2.154 - 1TET C20 23 1.502 1.979 2.302 - 1TET C21 24 1.655 2.523 1.939 - 1TET C22 25 1.787 2.560 1.970 - 1TET H1 26 1.955 2.377 1.733 - 1TET H2 27 1.720 2.341 1.669 - 1TET H3 28 1.200 2.247 1.871 - 1TET H4 29 1.122 2.202 1.407 - 1TET H5 30 1.138 2.076 1.537 - 1TET H6 31 1.275 2.175 1.475 - 1TET H7 32 1.325 2.410 1.484 - 1TET H8 33 1.530 2.479 1.582 - 1TET H9 34 1.278 2.472 2.064 - 1TET H10 35 1.308 2.436 2.317 - 1TET H11 36 1.451 2.257 2.392 - 1TET H12 37 1.570 2.173 1.986 - 1TET H13 38 1.661 2.123 2.335 - 1TET H14 39 1.656 2.006 2.060 - 1TET H15 40 1.444 2.021 2.384 - 1TET H16 41 1.542 1.883 2.332 - 1TET H17 42 1.435 1.963 2.216 - 1TET H18 43 1.572 2.563 1.996 - 1TET H19 44 1.803 2.638 2.045 - 2TET C23 45 1.822 1.996 2.172 - 2TET O3 46 1.878 1.982 2.284 - 2TET C24 47 1.907 1.993 2.047 - 2TET C25 48 1.864 2.075 1.942 - 2TET C26 49 1.934 2.086 1.825 - 2TET C27 50 2.046 2.001 1.802 - 2TET C28 51 2.100 1.988 1.664 - 2TET C29 52 2.239 2.006 1.633 - 2TET C30 53 2.275 1.990 1.505 - 2TET C31 54 2.186 1.964 1.403 - 2TET O4 55 2.232 1.937 1.277 - 2TET C32 56 2.148 1.965 1.167 - 2TET C33 57 2.047 1.944 1.438 - 2TET C34 58 2.006 1.954 1.567 - 2TET C35 59 2.347 2.036 1.731 - 2TET C36 60 2.467 1.955 1.733 - 2TET C37 61 2.567 1.988 1.824 - 2TET C38 62 2.560 2.102 1.906 - 2TET C39 63 2.439 2.175 1.906 - 2TET C40 64 2.339 2.140 1.820 - 2TET C41 65 2.424 2.298 1.994 - 2TET N2 66 2.296 2.294 2.068 - 2TET C42 67 2.443 2.430 1.917 - 2TET C43 68 2.095 1.924 1.908 - 2TET C44 69 2.030 1.926 2.035 - 2TET H20 70 1.774 2.135 1.944 - 2TET H21 71 1.894 2.149 1.746 - 2TET H22 72 2.379 1.999 1.477 - 2TET H23 73 2.068 1.892 1.150 - 2TET H24 74 2.207 1.964 1.075 - 2TET H25 75 2.108 2.067 1.169 - 2TET H26 76 1.971 1.920 1.363 - 2TET H27 77 1.901 1.943 1.595 - 2TET H28 78 2.483 1.868 1.671 - 2TET H29 79 2.657 1.926 1.833 - 2TET H30 80 2.645 2.132 1.966 - 2TET H31 81 2.248 2.199 1.808 - 2TET H32 82 2.507 2.301 2.065 - 2TET H33 83 2.209 2.311 2.019 - 2TET H34 84 2.548 2.439 1.887 - 2TET H35 85 2.420 2.511 1.987 - 2TET H36 86 2.377 2.440 1.830 - 2TET H37 87 2.177 1.855 1.891 - 2TET H38 88 2.072 1.867 2.115 - 3TET C45 89 2.283 2.291 2.202 - 3TET O5 90 2.383 2.305 2.274 - 3TET C46 91 2.147 2.314 2.267 - 3TET C47 92 2.025 2.302 2.193 - 3TET C48 93 1.906 2.345 2.256 - 3TET C49 94 1.906 2.402 2.385 - 3TET C50 95 1.778 2.447 2.450 - 3TET C51 96 1.727 2.385 2.568 - 3TET C52 97 1.601 2.422 2.615 - 3TET C53 98 1.524 2.523 2.554 - 3TET O6 99 1.405 2.557 2.603 - 3TET C54 100 1.321 2.454 2.660 - 3TET C55 101 1.572 2.584 2.438 - 3TET C56 102 1.699 2.545 2.392 - 3TET C57 103 1.793 2.288 2.655 - 3TET C58 104 1.819 2.325 2.790 - 3TET C59 105 1.884 2.232 2.875 - 3TET C60 106 1.910 2.102 2.826 - 3TET C61 107 1.883 2.064 2.687 - 3TET C62 108 1.824 2.162 2.605 - 3TET C63 109 1.910 1.923 2.634 - 3TET N3 110 2.017 1.926 2.529 - 3TET C64 111 1.782 1.851 2.589 - 3TET C65 112 2.026 2.410 2.454 - 3TET C66 113 2.144 2.363 2.396 - 3TET H39 114 2.022 2.266 2.091 - 3TET H40 115 1.810 2.329 2.208 - 3TET H41 116 1.563 2.388 2.711 - 3TET H42 117 1.216 2.483 2.658 - 3TET H43 118 1.350 2.415 2.758 - 3TET H44 119 1.324 2.365 2.595 - 3TET H45 120 1.514 2.658 2.385 - 3TET H46 121 1.736 2.586 2.298 - 3TET H47 122 1.789 2.424 2.825 - 3TET H48 123 1.900 2.256 2.980 - 3TET H49 124 1.950 2.024 2.891 - 3TET H50 125 1.797 2.129 2.505 - 3TET H51 126 1.940 1.859 2.717 - 3TET H52 127 1.986 1.943 2.433 - 3TET H53 128 1.734 1.903 2.506 - 3TET H54 129 1.711 1.848 2.672 - 3TET H55 130 1.802 1.748 2.557 - 3TET H56 131 2.031 2.452 2.554 - 3TET H57 132 2.232 2.378 2.457 - 4TET C67 133 2.150 1.921 2.559 - 4TET O7 134 2.176 1.917 2.678 - 4TET C68 135 2.246 1.895 2.451 - 4TET C69 136 2.224 1.942 2.326 - 4TET C70 137 2.313 1.904 2.223 - 4TET C71 138 2.424 1.832 2.249 - 4TET C72 139 2.518 1.792 2.138 - 4TET C73 140 2.659 1.802 2.150 - 4TET C74 141 2.742 1.740 2.047 - 4TET C75 142 2.688 1.675 1.937 - 4TET O8 143 2.785 1.627 1.848 - 4TET C76 144 2.750 1.522 1.758 - 4TET C77 145 2.550 1.676 1.922 - 4TET C78 146 2.464 1.727 2.025 - 4TET C79 147 2.719 1.883 2.259 - 4TET C80 148 2.825 1.830 2.337 - 4TET C81 149 2.885 1.905 2.435 - 4TET C82 150 2.835 2.030 2.466 - 4TET C83 151 2.733 2.088 2.393 - 4TET C84 152 2.680 2.016 2.282 - 4TET C85 153 2.673 2.220 2.425 - 4TET N4 154 2.771 2.324 2.466 - 4TET C86 155 2.570 2.212 2.537 - 4TET C87 156 2.446 1.779 2.378 - 4TET C88 157 2.364 1.818 2.478 - 4TET H58 158 2.133 1.995 2.297 - 4TET H59 159 2.289 1.940 2.124 - 4TET H60 160 2.849 1.752 2.045 - 4TET H61 161 2.843 1.483 1.716 - 4TET H62 162 2.682 1.558 1.680 - 4TET H63 163 2.699 1.440 1.810 - 4TET H64 164 2.511 1.630 1.831 - 4TET H65 165 2.357 1.707 2.024 - 4TET H66 166 2.859 1.728 2.319 - 4TET H67 167 2.958 1.861 2.504 - 4TET H68 168 2.879 2.090 2.546 - 4TET H69 169 2.605 2.065 2.221 - 4TET H70 170 2.623 2.244 2.331 - 4TET H71 171 2.799 2.327 2.564 - 4TET H72 172 2.626 2.209 2.632 - 4TET H73 173 2.505 2.124 2.527 - 4TET H74 174 2.513 2.305 2.541 - 4TET H75 175 2.531 1.711 2.391 - 4TET H76 176 2.387 1.802 2.583 - 5CAP C89 177 2.189 2.652 2.069 - 5CAP O9 178 2.050 2.631 2.040 - 5CAP H77 179 2.199 2.743 2.129 - 5CAP H78 180 2.247 2.669 1.978 - 5CAP H79 181 2.234 2.571 2.125 - 6CAP C90 182 2.855 2.398 2.010 - 6CAP C91 183 2.922 2.430 2.146 - 6CAP C92 184 2.935 2.580 2.160 - 6CAP C93 185 3.062 2.363 2.142 - 6CAP O10 186 2.833 2.379 2.244 - 6CAP C94 187 2.855 2.387 2.381 - 6CAP O11 188 2.950 2.450 2.433 - 6CAP H80 189 2.915 2.436 1.927 - 6CAP H81 190 2.759 2.450 2.009 - 6CAP H82 191 2.842 2.290 2.000 - 6CAP H83 192 2.949 2.637 2.068 - 6CAP H84 193 3.019 2.604 2.226 - 6CAP H85 194 2.839 2.614 2.202 - 6CAP H86 195 3.102 2.380 2.041 - 6CAP H87 196 3.136 2.405 2.211 - 6CAP H88 197 3.053 2.256 2.160 - 4.33514 4.33514 4.33514 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48000.0 - 197 - 1TET C1 1 1.629 2.384 1.742 - 1TET O1 2 1.722 2.407 1.668 - 1TET C2 3 1.593 2.243 1.771 - 1TET C3 4 1.663 2.142 1.715 - 1TET C4 5 1.624 2.007 1.737 - 1TET C5 6 1.516 1.967 1.820 - 1TET C6 7 1.467 1.836 1.823 - 1TET C7 8 1.458 1.765 1.948 - 1TET C8 9 1.412 1.632 1.948 - 1TET C9 10 1.380 1.566 1.833 - 1TET O2 11 1.344 1.431 1.851 - 1TET C10 12 1.396 1.338 1.751 - 1TET C11 13 1.382 1.633 1.712 - 1TET C12 14 1.423 1.762 1.704 - 1TET C13 15 1.493 1.825 2.083 - 1TET C14 16 1.408 1.823 2.193 - 1TET C15 17 1.451 1.886 2.310 - 1TET C16 18 1.577 1.951 2.325 - 1TET C17 19 1.663 1.947 2.213 - 1TET C18 20 1.624 1.882 2.097 - 1TET C19 21 1.808 1.996 2.236 - 1TET N1 22 1.842 2.069 2.115 - 1TET C20 23 1.896 1.875 2.258 - 1TET C21 24 1.444 2.074 1.874 - 1TET C22 25 1.481 2.211 1.857 - 1TET H1 26 1.748 2.155 1.647 - 1TET H2 27 1.676 1.924 1.688 - 1TET H3 28 1.409 1.573 2.039 - 1TET H4 29 1.499 1.357 1.724 - 1TET H5 30 1.343 1.336 1.654 - 1TET H6 31 1.379 1.238 1.793 - 1TET H7 32 1.352 1.580 1.622 - 1TET H8 33 1.422 1.812 1.608 - 1TET H9 34 1.310 1.777 2.186 - 1TET H10 35 1.381 1.885 2.394 - 1TET H11 36 1.608 1.991 2.421 - 1TET H12 37 1.692 1.870 2.013 - 1TET H13 38 1.811 2.068 2.318 - 1TET H14 39 1.815 2.023 2.029 - 1TET H15 40 1.876 1.799 2.182 - 1TET H16 41 1.870 1.825 2.352 - 1TET H17 42 2.001 1.906 2.252 - 1TET H18 43 1.358 2.045 1.935 - 1TET H19 44 1.419 2.286 1.905 - 2TET C23 45 1.914 2.186 2.099 - 2TET O3 46 1.944 2.237 2.206 - 2TET C24 47 1.971 2.225 1.968 - 2TET C25 48 1.979 2.361 1.929 - 2TET C26 49 2.038 2.385 1.800 - 2TET C27 50 2.073 2.284 1.708 - 2TET C28 51 2.135 2.315 1.579 - 2TET C29 52 2.259 2.261 1.533 - 2TET C30 53 2.301 2.305 1.403 - 2TET C31 54 2.230 2.391 1.324 - 2TET O4 55 2.285 2.420 1.204 - 2TET C32 56 2.197 2.464 1.096 - 2TET C33 57 2.110 2.440 1.370 - 2TET C34 58 2.065 2.402 1.495 - 2TET C35 59 2.340 2.179 1.628 - 2TET C36 60 2.348 2.046 1.594 - 2TET C37 61 2.413 1.962 1.681 - 2TET C38 62 2.465 2.009 1.803 - 2TET C39 63 2.454 2.136 1.843 - 2TET C40 64 2.394 2.228 1.751 - 2TET C41 65 2.518 2.184 1.972 - 2TET N2 66 2.421 2.266 2.035 - 2TET C42 67 2.646 2.263 1.931 - 2TET C43 68 2.062 2.152 1.755 - 2TET C44 69 2.017 2.122 1.883 - 2TET H20 70 1.958 2.441 2.000 - 2TET H21 71 2.066 2.487 1.779 - 2TET H22 72 2.399 2.269 1.373 - 2TET H23 73 2.177 2.571 1.107 - 2TET H24 74 2.109 2.400 1.099 - 2TET H25 75 2.257 2.447 1.006 - 2TET H26 76 2.057 2.509 1.306 - 2TET H27 77 1.965 2.432 1.523 - 2TET H28 78 2.297 2.011 1.504 - 2TET H29 79 2.410 1.854 1.664 - 2TET H30 80 2.506 1.937 1.872 - 2TET H31 81 2.393 2.336 1.770 - 2TET H32 82 2.546 2.108 2.046 - 2TET H33 83 2.339 2.296 1.984 - 2TET H34 84 2.716 2.201 1.874 - 2TET H35 85 2.695 2.301 2.021 - 2TET H36 86 2.636 2.352 1.869 - 2TET H37 87 2.089 2.074 1.685 - 2TET H38 88 2.010 2.018 1.913 - 3TET C45 89 2.446 2.328 2.157 - 3TET O5 90 2.546 2.295 2.222 - 3TET C46 91 2.349 2.432 2.211 - 3TET C47 92 2.255 2.489 2.120 - 3TET C48 93 2.171 2.595 2.159 - 3TET C49 94 2.187 2.659 2.286 - 3TET C50 95 2.108 2.781 2.326 - 3TET C51 96 2.037 2.786 2.447 - 3TET C52 97 1.964 2.900 2.482 - 3TET C53 98 1.958 3.014 2.398 - 3TET O6 99 1.880 3.127 2.427 - 3TET C54 100 1.895 3.185 2.554 - 3TET C55 101 2.025 3.008 2.277 - 3TET C56 102 2.097 2.891 2.238 - 3TET C57 103 2.034 2.679 2.543 - 3TET C58 104 2.077 2.704 2.675 - 3TET C59 105 2.070 2.606 2.777 - 3TET C60 106 2.021 2.480 2.750 - 3TET C61 107 1.990 2.449 2.613 - 3TET C62 108 1.994 2.553 2.516 - 3TET C63 109 1.943 2.309 2.579 - 3TET N3 110 2.044 2.252 2.493 - 3TET C64 111 1.809 2.309 2.504 - 3TET C65 112 2.279 2.599 2.376 - 3TET C66 113 2.354 2.486 2.337 - 3TET H39 114 2.244 2.459 2.017 - 3TET H40 115 2.112 2.640 2.079 - 3TET H41 116 1.900 2.901 2.570 - 3TET H42 117 1.997 3.221 2.565 - 3TET H43 118 1.882 3.105 2.629 - 3TET H44 119 1.818 3.262 2.563 - 3TET H45 120 2.018 3.095 2.214 - 3TET H46 121 2.138 2.886 2.137 - 3TET H47 122 2.117 2.801 2.703 - 3TET H48 123 2.099 2.624 2.880 - 3TET H49 124 2.012 2.394 2.816 - 3TET H50 125 1.972 2.535 2.412 - 3TET H51 126 1.939 2.249 2.671 - 3TET H52 127 2.041 2.269 2.393 - 3TET H53 128 1.820 2.362 2.409 - 3TET H54 129 1.720 2.349 2.555 - 3TET H55 130 1.770 2.210 2.484 - 3TET H56 131 2.298 2.646 2.473 - 3TET H57 132 2.430 2.439 2.400 - 4TET C67 133 2.125 2.144 2.527 - 4TET O7 134 2.119 2.098 2.643 - 4TET C68 135 2.194 2.061 2.426 - 4TET C69 136 2.212 2.101 2.291 - 4TET C70 137 2.268 2.013 2.193 - 4TET C71 138 2.314 1.884 2.224 - 4TET C72 139 2.356 1.789 2.119 - 4TET C73 140 2.473 1.714 2.126 - 4TET C74 141 2.496 1.610 2.031 - 4TET C75 142 2.415 1.596 1.921 - 4TET O8 143 2.456 1.497 1.829 - 4TET C76 144 2.367 1.456 1.729 - 4TET C77 145 2.296 1.672 1.914 - 4TET C78 146 2.261 1.762 2.014 - 4TET C79 147 2.570 1.734 2.234 - 4TET C80 148 2.634 1.621 2.290 - 4TET C81 149 2.739 1.635 2.381 - 4TET C82 150 2.767 1.762 2.428 - 4TET C83 151 2.708 1.878 2.374 - 4TET C84 152 2.619 1.862 2.271 - 4TET C85 153 2.759 2.018 2.416 - 4TET N4 154 2.646 2.105 2.451 - 4TET C86 155 2.839 2.086 2.314 - 4TET C87 156 2.313 1.851 2.359 - 4TET C88 157 2.249 1.934 2.457 - 4TET H58 158 2.184 2.202 2.264 - 4TET H59 159 2.282 2.048 2.091 - 4TET H60 160 2.577 1.538 2.026 - 4TET H61 161 2.355 1.532 1.651 - 4TET H62 162 2.267 1.440 1.772 - 4TET H63 163 2.402 1.365 1.680 - 4TET H64 164 2.214 1.660 1.844 - 4TET H65 165 2.168 1.819 2.013 - 4TET H66 166 2.600 1.524 2.258 - 4TET H67 167 2.784 1.544 2.415 - 4TET H68 168 2.842 1.775 2.507 - 4TET H69 169 2.573 1.949 2.223 - 4TET H70 170 2.824 2.008 2.502 - 4TET H71 171 2.616 2.172 2.381 - 4TET H72 172 2.780 2.106 2.225 - 4TET H73 173 2.925 2.023 2.288 - 4TET H74 174 2.879 2.174 2.365 - 4TET H75 175 2.346 1.756 2.398 - 4TET H76 176 2.243 1.903 2.562 - 5CAP C89 177 1.626 2.620 1.802 - 5CAP O9 178 1.553 2.487 1.800 - 5CAP H77 179 1.732 2.607 1.823 - 5CAP H78 180 1.594 2.683 1.886 - 5CAP H79 181 1.608 2.675 1.710 - 6CAP C90 182 2.400 2.166 2.792 - 6CAP C91 183 2.462 2.282 2.713 - 6CAP C92 184 2.575 2.336 2.801 - 6CAP C93 185 2.357 2.392 2.689 - 6CAP O10 186 2.520 2.243 2.589 - 6CAP C94 187 2.607 2.137 2.579 - 6CAP O11 188 2.658 2.079 2.671 - 6CAP H80 189 2.480 2.114 2.845 - 6CAP H81 190 2.344 2.101 2.723 - 6CAP H82 191 2.321 2.204 2.858 - 6CAP H83 192 2.527 2.404 2.872 - 6CAP H84 193 2.650 2.399 2.753 - 6CAP H85 194 2.627 2.258 2.858 - 6CAP H86 195 2.314 2.418 2.787 - 6CAP H87 196 2.413 2.477 2.648 - 6CAP H88 197 2.270 2.361 2.631 - 4.33208 4.33208 4.33208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54000.0 - 197 - 1TET C1 1 1.765 2.120 1.513 - 1TET O1 2 1.682 2.199 1.473 - 1TET C2 3 1.727 2.016 1.604 - 1TET C3 4 1.820 1.910 1.635 - 1TET C4 5 1.776 1.815 1.721 - 1TET C5 6 1.644 1.811 1.777 - 1TET C6 7 1.599 1.686 1.853 - 1TET C7 8 1.528 1.696 1.978 - 1TET C8 9 1.490 1.576 2.048 - 1TET C9 10 1.514 1.453 1.995 - 1TET O2 11 1.486 1.341 2.064 - 1TET C10 12 1.506 1.209 2.016 - 1TET C11 13 1.586 1.448 1.874 - 1TET C12 14 1.623 1.562 1.807 - 1TET C13 15 1.499 1.823 2.045 - 1TET C14 16 1.373 1.851 2.090 - 1TET C15 17 1.343 1.972 2.151 - 1TET C16 18 1.446 2.064 2.181 - 1TET C17 19 1.576 2.035 2.141 - 1TET C18 20 1.606 1.917 2.068 - 1TET C19 21 1.692 2.118 2.199 - 1TET N1 22 1.777 2.164 2.091 - 1TET C20 23 1.775 2.048 2.304 - 1TET C21 24 1.556 1.917 1.750 - 1TET C22 25 1.598 2.017 1.662 - 1TET H1 26 1.916 1.895 1.585 - 1TET H2 27 1.845 1.738 1.757 - 1TET H3 28 1.453 1.582 2.150 - 1TET H4 29 1.436 1.144 2.069 - 1TET H5 30 1.604 1.164 2.037 - 1TET H6 31 1.488 1.191 1.909 - 1TET H7 32 1.625 1.354 1.833 - 1TET H8 33 1.678 1.551 1.714 - 1TET H9 34 1.296 1.775 2.085 - 1TET H10 35 1.243 1.996 2.182 - 1TET H11 36 1.429 2.157 2.235 - 1TET H12 37 1.710 1.891 2.049 - 1TET H13 38 1.650 2.210 2.241 - 1TET H14 39 1.733 2.153 1.999 - 1TET H15 40 1.711 1.986 2.368 - 1TET H16 41 1.830 2.117 2.367 - 1TET H17 42 1.845 1.985 2.247 - 1TET H18 43 1.455 1.913 1.787 - 1TET H19 44 1.527 2.093 1.633 - 2TET C23 45 1.862 2.270 2.101 - 2TET O3 46 1.876 2.330 2.212 - 2TET C24 47 1.936 2.319 1.985 - 2TET C25 48 1.984 2.444 1.966 - 2TET C26 49 2.056 2.477 1.847 - 2TET C27 50 2.072 2.382 1.743 - 2TET C28 51 2.149 2.424 1.622 - 2TET C29 52 2.261 2.353 1.577 - 2TET C30 53 2.320 2.387 1.456 - 2TET C31 54 2.272 2.489 1.374 - 2TET O4 55 2.333 2.525 1.258 - 2TET C32 56 2.376 2.420 1.169 - 2TET C33 57 2.159 2.553 1.422 - 2TET C34 58 2.102 2.524 1.544 - 2TET C35 59 2.323 2.244 1.657 - 2TET C36 60 2.328 2.111 1.613 - 2TET C37 61 2.382 2.008 1.687 - 2TET C38 62 2.445 2.041 1.809 - 2TET C39 63 2.442 2.171 1.853 - 2TET C40 64 2.384 2.277 1.776 - 2TET C41 65 2.508 2.213 1.985 - 2TET N2 66 2.427 2.310 2.049 - 2TET C42 67 2.647 2.272 1.956 - 2TET C43 68 2.019 2.252 1.765 - 2TET C44 69 1.954 2.221 1.880 - 2TET H20 70 1.970 2.519 2.043 - 2TET H21 71 2.095 2.575 1.822 - 2TET H22 72 2.410 2.333 1.429 - 2TET H23 73 2.376 2.461 1.067 - 2TET H24 74 2.310 2.334 1.173 - 2TET H25 75 2.477 2.391 1.195 - 2TET H26 76 2.118 2.636 1.364 - 2TET H27 77 2.012 2.575 1.576 - 2TET H28 78 2.290 2.095 1.512 - 2TET H29 79 2.393 1.909 1.645 - 2TET H30 80 2.500 1.966 1.864 - 2TET H31 81 2.374 2.377 1.815 - 2TET H32 82 2.522 2.122 2.044 - 2TET H33 83 2.358 2.348 1.984 - 2TET H34 84 2.723 2.197 1.932 - 2TET H35 85 2.684 2.326 2.043 - 2TET H36 86 2.634 2.340 1.871 - 2TET H37 87 2.047 2.183 1.688 - 2TET H38 88 1.925 2.118 1.892 - 3TET C45 89 2.417 2.333 2.182 - 3TET O5 90 2.485 2.265 2.260 - 3TET C46 91 2.344 2.453 2.238 - 3TET C47 92 2.267 2.542 2.156 - 3TET C48 93 2.210 2.652 2.217 - 3TET C49 94 2.225 2.691 2.353 - 3TET C50 95 2.154 2.809 2.404 - 3TET C51 96 2.087 2.817 2.532 - 3TET C52 97 2.032 2.938 2.578 - 3TET C53 98 2.048 3.053 2.499 - 3TET O6 99 2.009 3.177 2.540 - 3TET C54 100 1.964 3.203 2.672 - 3TET C55 101 2.108 3.048 2.369 - 3TET C56 102 2.162 2.930 2.329 - 3TET C57 103 2.062 2.699 2.616 - 3TET C58 104 2.072 2.713 2.753 - 3TET C59 105 2.039 2.601 2.831 - 3TET C60 106 1.994 2.487 2.780 - 3TET C61 107 1.962 2.478 2.642 - 3TET C62 108 2.003 2.587 2.561 - 3TET C63 109 1.890 2.362 2.592 - 3TET N3 110 1.976 2.296 2.494 - 3TET C64 111 1.751 2.392 2.523 - 3TET C65 112 2.300 2.597 2.430 - 3TET C66 113 2.359 2.487 2.377 - 3TET H39 114 2.260 2.518 2.051 - 3TET H40 115 2.158 2.723 2.155 - 3TET H41 116 1.982 2.945 2.674 - 3TET H42 117 2.055 3.219 2.732 - 3TET H43 118 1.898 3.132 2.722 - 3TET H44 119 1.906 3.296 2.670 - 3TET H45 120 2.113 3.133 2.303 - 3TET H46 121 2.214 2.931 2.233 - 3TET H47 122 2.108 2.800 2.806 - 3TET H48 123 2.041 2.620 2.938 - 3TET H49 124 1.970 2.411 2.854 - 3TET H50 125 1.980 2.582 2.456 - 3TET H51 126 1.879 2.292 2.675 - 3TET H52 127 1.962 2.326 2.398 - 3TET H53 128 1.768 2.440 2.426 - 3TET H54 129 1.684 2.454 2.583 - 3TET H55 130 1.703 2.295 2.505 - 3TET H56 131 2.313 2.599 2.538 - 3TET H57 132 2.407 2.418 2.445 - 4TET C67 133 2.059 2.191 2.514 - 4TET O7 134 2.072 2.140 2.626 - 4TET C68 135 2.116 2.116 2.398 - 4TET C69 136 2.142 2.170 2.270 - 4TET C70 137 2.176 2.093 2.157 - 4TET C71 138 2.200 1.956 2.173 - 4TET C72 139 2.226 1.863 2.058 - 4TET C73 140 2.333 1.773 2.053 - 4TET C74 141 2.333 1.683 1.942 - 4TET C75 142 2.246 1.693 1.837 - 4TET O8 143 2.243 1.610 1.730 - 4TET C76 144 2.372 1.551 1.693 - 4TET C77 145 2.149 1.794 1.839 - 4TET C78 146 2.141 1.874 1.952 - 4TET C79 147 2.438 1.755 2.161 - 4TET C80 148 2.468 1.626 2.201 - 4TET C81 149 2.574 1.602 2.285 - 4TET C82 150 2.644 1.714 2.345 - 4TET C83 151 2.608 1.850 2.309 - 4TET C84 152 2.509 1.865 2.212 - 4TET C85 153 2.672 1.962 2.384 - 4TET N4 154 2.575 2.048 2.450 - 4TET C86 155 2.756 2.040 2.277 - 4TET C87 156 2.193 1.901 2.300 - 4TET C88 157 2.145 1.976 2.412 - 4TET H58 158 2.124 2.275 2.252 - 4TET H59 159 2.184 2.143 2.060 - 4TET H60 160 2.411 1.606 1.942 - 4TET H61 161 2.388 1.463 1.755 - 4TET H62 162 2.448 1.629 1.705 - 4TET H63 163 2.373 1.519 1.588 - 4TET H64 164 2.076 1.787 1.759 - 4TET H65 165 2.054 1.938 1.968 - 4TET H66 166 2.410 1.543 2.163 - 4TET H67 167 2.606 1.499 2.299 - 4TET H68 168 2.727 1.705 2.414 - 4TET H69 169 2.486 1.964 2.173 - 4TET H70 170 2.749 1.925 2.453 - 4TET H71 171 2.516 2.101 2.385 - 4TET H72 172 2.701 2.075 2.190 - 4TET H73 173 2.838 1.978 2.238 - 4TET H74 174 2.792 2.131 2.326 - 4TET H75 175 2.197 1.793 2.318 - 4TET H76 176 2.121 1.928 2.507 - 5CAP C89 177 1.929 2.225 1.375 - 5CAP O9 178 1.898 2.134 1.486 - 5CAP H77 179 1.890 2.192 1.278 - 5CAP H78 180 2.038 2.232 1.371 - 5CAP H79 181 1.896 2.327 1.398 - 6CAP C90 182 2.372 2.346 2.746 - 6CAP C91 183 2.464 2.222 2.755 - 6CAP C92 184 2.393 2.105 2.824 - 6CAP C93 185 2.585 2.262 2.845 - 6CAP O10 186 2.495 2.184 2.620 - 6CAP C94 187 2.572 2.078 2.583 - 6CAP O11 188 2.651 2.020 2.658 - 6CAP H80 189 2.292 2.335 2.673 - 6CAP H81 190 2.431 2.433 2.716 - 6CAP H82 191 2.333 2.372 2.845 - 6CAP H83 192 2.307 2.069 2.766 - 6CAP H84 193 2.351 2.147 2.915 - 6CAP H85 194 2.470 2.030 2.847 - 6CAP H86 195 2.551 2.311 2.937 - 6CAP H87 196 2.640 2.173 2.875 - 6CAP H88 197 2.652 2.327 2.789 - 4.34143 4.34143 4.34143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66000.0 - 197 - 1TET C1 1 1.908 2.007 1.563 - 1TET O1 2 2.018 1.951 1.555 - 1TET C2 3 1.805 1.942 1.655 - 1TET C3 4 1.828 1.812 1.709 - 1TET C4 5 1.731 1.753 1.798 - 1TET C5 6 1.608 1.820 1.820 - 1TET C6 7 1.500 1.752 1.897 - 1TET C7 8 1.417 1.819 1.993 - 1TET C8 9 1.316 1.740 2.058 - 1TET C9 10 1.281 1.612 2.015 - 1TET O2 11 1.176 1.555 2.089 - 1TET C10 12 1.141 1.422 2.046 - 1TET C11 13 1.353 1.553 1.916 - 1TET C12 14 1.464 1.625 1.858 - 1TET C13 15 1.437 1.949 2.053 - 1TET C14 16 1.336 2.050 2.057 - 1TET C15 17 1.363 2.175 2.113 - 1TET C16 18 1.486 2.199 2.174 - 1TET C17 19 1.585 2.108 2.170 - 1TET C18 20 1.559 1.983 2.108 - 1TET C19 21 1.727 2.141 2.229 - 1TET N1 22 1.820 2.165 2.126 - 1TET C20 23 1.775 2.021 2.310 - 1TET C21 24 1.584 1.942 1.765 - 1TET C22 25 1.683 2.002 1.689 - 1TET H1 26 1.918 1.756 1.690 - 1TET H2 27 1.746 1.656 1.845 - 1TET H3 28 1.250 1.784 2.133 - 1TET H4 29 1.222 1.352 2.068 - 1TET H5 30 1.117 1.415 1.939 - 1TET H6 31 1.055 1.383 2.102 - 1TET H7 32 1.335 1.456 1.873 - 1TET H8 33 1.509 1.573 1.774 - 1TET H9 34 1.240 2.030 2.014 - 1TET H10 35 1.293 2.257 2.103 - 1TET H11 36 1.499 2.298 2.218 - 1TET H12 37 1.634 1.905 2.104 - 1TET H13 38 1.718 2.228 2.293 - 1TET H14 39 1.825 2.104 2.045 - 1TET H15 40 1.705 1.996 2.391 - 1TET H16 41 1.871 2.047 2.357 - 1TET H17 42 1.796 1.937 2.244 - 1TET H18 43 1.490 1.994 1.778 - 1TET H19 44 1.667 2.103 1.651 - 2TET C23 45 1.878 2.291 2.110 - 2TET O3 46 1.879 2.366 2.207 - 2TET C24 47 1.950 2.321 1.985 - 2TET C25 48 1.988 2.457 1.955 - 2TET C26 49 2.061 2.482 1.837 - 2TET C27 50 2.101 2.380 1.748 - 2TET C28 51 2.163 2.411 1.619 - 2TET C29 52 2.276 2.344 1.568 - 2TET C30 53 2.334 2.380 1.447 - 2TET C31 54 2.268 2.466 1.363 - 2TET O4 55 2.307 2.494 1.233 - 2TET C32 56 2.446 2.465 1.200 - 2TET C33 57 2.159 2.533 1.413 - 2TET C34 58 2.100 2.509 1.541 - 2TET C35 59 2.348 2.244 1.650 - 2TET C36 60 2.367 2.119 1.592 - 2TET C37 61 2.436 2.023 1.666 - 2TET C38 62 2.483 2.054 1.793 - 2TET C39 63 2.460 2.177 1.849 - 2TET C40 64 2.394 2.278 1.779 - 2TET C41 65 2.508 2.207 1.989 - 2TET N2 66 2.408 2.287 2.062 - 2TET C42 67 2.636 2.293 1.972 - 2TET C43 68 2.067 2.248 1.776 - 2TET C44 69 1.990 2.219 1.893 - 2TET H20 70 1.961 2.541 2.019 - 2TET H21 71 2.102 2.580 1.813 - 2TET H22 72 2.428 2.332 1.419 - 2TET H23 73 2.466 2.360 1.173 - 2TET H24 74 2.513 2.493 1.280 - 2TET H25 75 2.472 2.523 1.111 - 2TET H26 76 2.101 2.604 1.355 - 2TET H27 77 2.016 2.564 1.582 - 2TET H28 78 2.332 2.100 1.491 - 2TET H29 79 2.442 1.925 1.619 - 2TET H30 80 2.530 1.981 1.859 - 2TET H31 81 2.358 2.371 1.821 - 2TET H32 82 2.529 2.117 2.047 - 2TET H33 83 2.356 2.352 2.003 - 2TET H34 84 2.618 2.396 1.943 - 2TET H35 85 2.706 2.243 1.904 - 2TET H36 86 2.681 2.300 2.071 - 2TET H37 87 2.099 2.165 1.712 - 2TET H38 88 1.970 2.113 1.907 - 3TET C45 89 2.414 2.314 2.198 - 3TET O5 90 2.491 2.247 2.265 - 3TET C46 91 2.338 2.422 2.248 - 3TET C47 92 2.242 2.483 2.170 - 3TET C48 93 2.168 2.591 2.209 - 3TET C49 94 2.176 2.639 2.338 - 3TET C50 95 2.108 2.753 2.387 - 3TET C51 96 2.041 2.755 2.515 - 3TET C52 97 1.985 2.879 2.556 - 3TET C53 98 1.977 2.998 2.471 - 3TET O6 99 1.921 3.110 2.529 - 3TET C54 100 1.961 3.233 2.481 - 3TET C55 101 2.040 2.990 2.348 - 3TET C56 102 2.103 2.871 2.303 - 3TET C57 103 2.028 2.638 2.610 - 3TET C58 104 2.049 2.658 2.746 - 3TET C59 105 2.044 2.558 2.842 - 3TET C60 106 2.020 2.428 2.796 - 3TET C61 107 1.990 2.398 2.662 - 3TET C62 108 1.990 2.506 2.574 - 3TET C63 109 1.957 2.258 2.629 - 3TET N3 110 2.027 2.219 2.504 - 3TET C64 111 1.807 2.232 2.615 - 3TET C65 112 2.266 2.566 2.427 - 3TET C66 113 2.349 2.462 2.383 - 3TET H39 114 2.230 2.450 2.068 - 3TET H40 115 2.101 2.639 2.140 - 3TET H41 116 1.936 2.880 2.653 - 3TET H42 117 1.938 3.240 2.374 - 3TET H43 118 2.070 3.246 2.486 - 3TET H44 119 1.909 3.313 2.534 - 3TET H45 120 2.041 3.072 2.276 - 3TET H46 121 2.154 2.878 2.208 - 3TET H47 122 2.077 2.756 2.785 - 3TET H48 123 2.056 2.572 2.948 - 3TET H49 124 2.022 2.346 2.868 - 3TET H50 125 1.969 2.488 2.468 - 3TET H51 126 1.993 2.198 2.712 - 3TET H52 127 1.994 2.259 2.416 - 3TET H53 128 1.757 2.251 2.710 - 3TET H54 129 1.801 2.125 2.591 - 3TET H55 130 1.772 2.298 2.535 - 3TET H56 131 2.283 2.597 2.529 - 3TET H57 132 2.432 2.427 2.446 - 4TET C67 133 2.098 2.102 2.496 - 4TET O7 134 2.128 2.038 2.599 - 4TET C68 135 2.150 2.039 2.370 - 4TET C69 136 2.151 2.104 2.249 - 4TET C70 137 2.197 2.047 2.132 - 4TET C71 138 2.247 1.914 2.136 - 4TET C72 139 2.302 1.852 2.017 - 4TET C73 140 2.424 1.776 2.017 - 4TET C74 141 2.465 1.712 1.896 - 4TET C75 142 2.381 1.712 1.781 - 4TET O8 143 2.422 1.647 1.672 - 4TET C76 144 2.390 1.509 1.664 - 4TET C77 145 2.252 1.781 1.784 - 4TET C78 146 2.219 1.850 1.902 - 4TET C79 147 2.516 1.759 2.137 - 4TET C80 148 2.561 1.634 2.170 - 4TET C81 149 2.644 1.607 2.279 - 4TET C82 150 2.673 1.709 2.369 - 4TET C83 151 2.632 1.841 2.338 - 4TET C84 152 2.557 1.860 2.220 - 4TET C85 153 2.678 1.958 2.422 - 4TET N4 154 2.562 2.043 2.468 - 4TET C86 155 2.778 2.046 2.336 - 4TET C87 156 2.246 1.844 2.260 - 4TET C88 157 2.206 1.916 2.374 - 4TET H58 158 2.108 2.203 2.240 - 4TET H59 159 2.193 2.114 2.046 - 4TET H60 160 2.558 1.656 1.888 - 4TET H61 161 2.287 1.490 1.698 - 4TET H62 162 2.457 1.449 1.726 - 4TET H63 163 2.396 1.481 1.559 - 4TET H64 164 2.190 1.789 1.695 - 4TET H65 165 2.125 1.904 1.902 - 4TET H66 166 2.516 1.543 2.130 - 4TET H67 167 2.668 1.506 2.312 - 4TET H68 168 2.728 1.684 2.459 - 4TET H69 169 2.532 1.961 2.189 - 4TET H70 170 2.727 1.916 2.510 - 4TET H71 171 2.498 2.086 2.401 - 4TET H72 172 2.868 1.990 2.309 - 4TET H73 173 2.816 2.131 2.394 - 4TET H74 174 2.724 2.079 2.247 - 4TET H75 175 2.289 1.744 2.258 - 4TET H76 176 2.228 1.866 2.467 - 5CAP C89 177 1.960 2.161 1.399 - 5CAP O9 178 1.878 2.126 1.512 - 5CAP H77 179 1.920 2.256 1.361 - 5CAP H78 180 1.950 2.090 1.317 - 5CAP H79 181 2.064 2.179 1.426 - 6CAP C90 182 2.581 2.317 2.825 - 6CAP C91 183 2.454 2.271 2.745 - 6CAP C92 184 2.349 2.384 2.716 - 6CAP C93 185 2.378 2.166 2.826 - 6CAP O10 186 2.485 2.221 2.607 - 6CAP C94 187 2.564 2.108 2.592 - 6CAP O11 188 2.638 2.063 2.675 - 6CAP H80 189 2.643 2.235 2.859 - 6CAP H81 190 2.559 2.379 2.913 - 6CAP H82 191 2.644 2.384 2.765 - 6CAP H83 192 2.275 2.341 2.646 - 6CAP H84 193 2.402 2.462 2.662 - 6CAP H85 194 2.299 2.424 2.805 - 6CAP H86 195 2.368 2.201 2.928 - 6CAP H87 196 2.282 2.141 2.780 - 6CAP H88 197 2.433 2.071 2.828 - 4.34316 4.34316 4.34316 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88000.0 - 197 - 1TET C1 1 1.938 2.364 1.700 - 1TET O1 2 2.028 2.368 1.787 - 1TET C2 3 1.798 2.346 1.746 - 1TET C3 4 1.697 2.290 1.670 - 1TET C4 5 1.566 2.283 1.714 - 1TET C5 6 1.523 2.341 1.839 - 1TET C6 7 1.375 2.353 1.874 - 1TET C7 8 1.327 2.344 2.011 - 1TET C8 9 1.186 2.359 2.029 - 1TET C9 10 1.097 2.393 1.931 - 1TET O2 11 0.962 2.396 1.966 - 1TET C10 12 0.877 2.470 1.877 - 1TET C11 13 1.148 2.410 1.799 - 1TET C12 14 1.290 2.394 1.777 - 1TET C13 15 1.401 2.304 2.126 - 1TET C14 16 1.380 2.373 2.251 - 1TET C15 17 1.464 2.348 2.361 - 1TET C16 18 1.567 2.253 2.355 - 1TET C17 19 1.586 2.177 2.238 - 1TET C18 20 1.500 2.200 2.125 - 1TET C19 21 1.689 2.070 2.235 - 1TET N1 22 1.773 2.084 2.119 - 1TET C20 23 1.628 1.932 2.225 - 1TET C21 24 1.624 2.402 1.917 - 1TET C22 25 1.763 2.392 1.876 - 1TET H1 26 1.718 2.244 1.574 - 1TET H2 27 1.491 2.237 1.651 - 1TET H3 28 1.150 2.348 2.130 - 1TET H4 29 0.788 2.500 1.933 - 1TET H5 30 0.852 2.401 1.796 - 1TET H6 31 0.925 2.560 1.836 - 1TET H7 32 1.085 2.436 1.715 - 1TET H8 33 1.331 2.398 1.677 - 1TET H9 34 1.302 2.446 2.265 - 1TET H10 35 1.457 2.417 2.445 - 1TET H11 36 1.620 2.232 2.448 - 1TET H12 37 1.513 2.139 2.037 - 1TET H13 38 1.745 2.076 2.328 - 1TET H14 39 1.730 2.132 2.040 - 1TET H15 40 1.541 1.929 2.291 - 1TET H16 41 1.690 1.852 2.267 - 1TET H17 42 1.599 1.905 2.123 - 1TET H18 43 1.599 2.442 2.015 - 1TET H19 44 1.839 2.433 1.943 - 2TET C23 45 1.901 2.039 2.117 - 2TET O3 46 1.954 2.007 2.220 - 2TET C24 47 1.969 2.019 1.983 - 2TET C25 48 1.903 2.037 1.860 - 2TET C26 49 1.962 2.007 1.737 - 2TET C27 50 2.100 1.962 1.735 - 2TET C28 51 2.163 1.931 1.601 - 2TET C29 52 2.294 1.962 1.571 - 2TET C30 53 2.337 1.946 1.433 - 2TET C31 54 2.258 1.892 1.335 - 2TET O4 55 2.309 1.879 1.211 - 2TET C32 56 2.224 1.907 1.099 - 2TET C33 57 2.130 1.843 1.376 - 2TET C34 58 2.080 1.865 1.503 - 2TET C35 59 2.393 2.018 1.661 - 2TET C36 60 2.522 1.965 1.667 - 2TET C37 61 2.619 2.018 1.747 - 2TET C38 62 2.597 2.130 1.820 - 2TET C39 63 2.469 2.184 1.827 - 2TET C40 64 2.370 2.129 1.748 - 2TET C41 65 2.450 2.306 1.907 - 2TET N2 66 2.331 2.298 1.994 - 2TET C42 67 2.428 2.427 1.811 - 2TET C43 68 2.167 1.941 1.858 - 2TET C44 69 2.099 1.966 1.978 - 2TET H20 70 1.798 2.068 1.856 - 2TET H21 71 1.907 2.019 1.644 - 2TET H22 72 2.435 1.971 1.395 - 2TET H23 73 2.176 2.005 1.117 - 2TET H24 74 2.148 1.829 1.083 - 2TET H25 75 2.285 1.923 1.011 - 2TET H26 76 2.067 1.789 1.304 - 2TET H27 77 1.978 1.842 1.528 - 2TET H28 78 2.542 1.881 1.602 - 2TET H29 79 2.715 1.972 1.760 - 2TET H30 80 2.676 2.171 1.882 - 2TET H31 81 2.272 2.175 1.750 - 2TET H32 82 2.540 2.327 1.967 - 2TET H33 83 2.243 2.322 1.948 - 2TET H34 84 2.359 2.402 1.729 - 2TET H35 85 2.520 2.466 1.766 - 2TET H36 86 2.393 2.513 1.869 - 2TET H37 87 2.270 1.909 1.862 - 2TET H38 88 2.153 1.936 2.068 - 3TET C45 89 2.335 2.294 2.129 - 3TET O5 90 2.441 2.268 2.183 - 3TET C46 91 2.222 2.329 2.211 - 3TET C47 92 2.093 2.328 2.152 - 3TET C48 93 1.982 2.363 2.227 - 3TET C49 94 1.986 2.402 2.362 - 3TET C50 95 1.867 2.463 2.426 - 3TET C51 96 1.826 2.431 2.558 - 3TET C52 97 1.718 2.501 2.611 - 3TET C53 98 1.645 2.598 2.540 - 3TET O6 99 1.533 2.652 2.604 - 3TET C54 100 1.449 2.745 2.536 - 3TET C55 101 1.686 2.633 2.413 - 3TET C56 102 1.795 2.563 2.354 - 3TET C57 103 1.889 2.332 2.647 - 3TET C58 104 1.927 2.361 2.779 - 3TET C59 105 1.982 2.264 2.863 - 3TET C60 106 2.007 2.140 2.815 - 3TET C61 107 1.973 2.100 2.684 - 3TET C62 108 1.910 2.199 2.607 - 3TET C63 109 2.002 1.959 2.642 - 3TET N3 110 2.107 1.967 2.543 - 3TET C64 111 1.876 1.893 2.581 - 3TET C65 112 2.111 2.391 2.420 - 3TET C66 113 2.226 2.355 2.350 - 3TET H39 114 2.078 2.309 2.046 - 3TET H40 115 1.884 2.373 2.180 - 3TET H41 116 1.676 2.484 2.709 - 3TET H42 117 1.415 2.711 2.437 - 3TET H43 118 1.497 2.843 2.527 - 3TET H44 119 1.364 2.751 2.604 - 3TET H45 120 1.629 2.707 2.358 - 3TET H46 121 1.831 2.587 2.254 - 3TET H47 122 1.914 2.463 2.812 - 3TET H48 123 2.014 2.292 2.963 - 3TET H49 124 2.052 2.063 2.877 - 3TET H50 125 1.880 2.181 2.504 - 3TET H51 126 2.040 1.898 2.724 - 3TET H52 127 2.084 2.016 2.456 - 3TET H53 128 1.876 1.786 2.599 - 3TET H54 129 1.876 1.904 2.472 - 3TET H55 130 1.790 1.944 2.627 - 3TET H56 131 2.125 2.414 2.525 - 3TET H57 132 2.317 2.346 2.409 - 4TET C67 133 2.242 1.922 2.559 - 4TET O7 134 2.283 1.878 2.671 - 4TET C68 135 2.337 1.921 2.445 - 4TET C69 136 2.306 1.986 2.318 - 4TET C70 137 2.381 1.953 2.207 - 4TET C71 138 2.482 1.856 2.205 - 4TET C72 139 2.556 1.817 2.086 - 4TET C73 140 2.697 1.827 2.067 - 4TET C74 141 2.752 1.779 1.949 - 4TET C75 142 2.682 1.705 1.854 - 4TET O8 143 2.737 1.653 1.741 - 4TET C76 144 2.871 1.675 1.709 - 4TET C77 145 2.547 1.687 1.876 - 4TET C78 146 2.483 1.751 1.984 - 4TET C79 147 2.780 1.902 2.160 - 4TET C80 148 2.892 1.844 2.222 - 4TET C81 149 2.972 1.914 2.307 - 4TET C82 150 2.946 2.050 2.327 - 4TET C83 151 2.830 2.116 2.271 - 4TET C84 152 2.751 2.042 2.179 - 4TET C85 153 2.798 2.255 2.299 - 4TET N4 154 2.671 2.277 2.357 - 4TET C86 155 2.801 2.349 2.178 - 4TET C87 156 2.522 1.807 2.330 - 4TET C88 157 2.454 1.845 2.446 - 4TET H58 158 2.222 2.052 2.299 - 4TET H59 159 2.355 1.991 2.108 - 4TET H60 160 2.859 1.797 1.942 - 4TET H61 161 2.900 1.778 1.730 - 4TET H62 162 2.891 1.652 1.604 - 4TET H63 163 2.931 1.609 1.773 - 4TET H64 164 2.489 1.640 1.798 - 4TET H65 165 2.376 1.734 1.980 - 4TET H66 166 2.917 1.741 2.198 - 4TET H67 167 3.059 1.866 2.350 - 4TET H68 168 3.013 2.109 2.390 - 4TET H69 169 2.669 2.093 2.130 - 4TET H70 170 2.872 2.283 2.375 - 4TET H71 171 2.598 2.220 2.313 - 4TET H72 172 2.716 2.335 2.111 - 4TET H73 173 2.893 2.340 2.120 - 4TET H74 174 2.798 2.454 2.210 - 4TET H75 175 2.612 1.745 2.341 - 4TET H76 176 2.492 1.802 2.539 - 5CAP C89 177 2.096 2.336 1.523 - 5CAP O9 178 1.964 2.347 1.564 - 5CAP H77 179 2.104 2.364 1.418 - 5CAP H78 180 2.121 2.229 1.536 - 5CAP H79 181 2.161 2.396 1.586 - 6CAP C90 182 2.587 2.290 2.784 - 6CAP C91 183 2.487 2.315 2.677 - 6CAP C92 184 2.458 2.466 2.677 - 6CAP C93 185 2.355 2.237 2.703 - 6CAP O10 186 2.528 2.284 2.543 - 6CAP C94 187 2.647 2.328 2.485 - 6CAP O11 188 2.728 2.407 2.524 - 6CAP H80 189 2.687 2.324 2.757 - 6CAP H81 190 2.585 2.182 2.803 - 6CAP H82 191 2.563 2.336 2.880 - 6CAP H83 192 2.385 2.490 2.599 - 6CAP H84 193 2.550 2.522 2.668 - 6CAP H85 194 2.415 2.486 2.775 - 6CAP H86 195 2.372 2.132 2.730 - 6CAP H87 196 2.300 2.276 2.789 - 6CAP H88 197 2.294 2.227 2.613 - 4.32618 4.32618 4.32618 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134000.0 - 197 - 1TET C1 1 1.754 2.366 1.528 - 1TET O1 2 1.834 2.455 1.551 - 1TET C2 3 1.638 2.348 1.610 - 1TET C3 4 1.542 2.240 1.589 - 1TET C4 5 1.429 2.234 1.661 - 1TET C5 6 1.399 2.326 1.765 - 1TET C6 7 1.274 2.319 1.848 - 1TET C7 8 1.270 2.336 1.983 - 1TET C8 9 1.149 2.320 2.055 - 1TET C9 10 1.026 2.294 1.989 - 1TET O2 11 0.905 2.285 2.055 - 1TET C10 12 0.905 2.224 2.181 - 1TET C11 13 1.028 2.274 1.852 - 1TET C12 14 1.156 2.287 1.784 - 1TET C13 15 1.382 2.351 2.075 - 1TET C14 16 1.382 2.456 2.170 - 1TET C15 17 1.490 2.462 2.256 - 1TET C16 18 1.596 2.367 2.263 - 1TET C17 19 1.593 2.260 2.170 - 1TET C18 20 1.487 2.254 2.078 - 1TET C19 21 1.699 2.157 2.183 - 1TET N1 22 1.784 2.150 2.064 - 1TET C20 23 1.640 2.019 2.209 - 1TET C21 24 1.484 2.434 1.780 - 1TET C22 25 1.606 2.448 1.708 - 1TET H1 26 1.546 2.169 1.508 - 1TET H2 27 1.354 2.159 1.638 - 1TET H3 28 1.142 2.330 2.162 - 1TET H4 29 0.947 2.123 2.175 - 1TET H5 30 0.803 2.215 2.220 - 1TET H6 31 0.955 2.290 2.251 - 1TET H7 32 0.940 2.253 1.792 - 1TET H8 33 1.155 2.283 1.675 - 1TET H9 34 1.302 2.530 2.173 - 1TET H10 35 1.491 2.546 2.324 - 1TET H11 36 1.678 2.382 2.332 - 1TET H12 37 1.467 2.181 2.000 - 1TET H13 38 1.759 2.183 2.270 - 1TET H14 39 1.752 2.177 1.971 - 1TET H15 40 1.628 1.992 2.315 - 1TET H16 41 1.700 1.943 2.159 - 1TET H17 42 1.538 2.007 2.168 - 1TET H18 43 1.471 2.512 1.854 - 1TET H19 44 1.668 2.533 1.733 - 2TET C23 45 1.911 2.094 2.062 - 2TET O3 46 1.960 2.052 2.163 - 2TET C24 47 1.979 2.081 1.938 - 2TET C25 48 1.944 2.152 1.824 - 2TET C26 49 2.019 2.146 1.703 - 2TET C27 50 2.117 2.052 1.684 - 2TET C28 51 2.173 2.038 1.549 - 2TET C29 52 2.319 2.018 1.528 - 2TET C30 53 2.361 2.006 1.393 - 2TET C31 54 2.271 2.003 1.287 - 2TET O4 55 2.312 2.000 1.152 - 2TET C32 56 2.374 1.880 1.103 - 2TET C33 57 2.133 2.012 1.308 - 2TET C34 58 2.090 2.039 1.437 - 2TET C35 59 2.412 2.033 1.639 - 2TET C36 60 2.517 1.936 1.651 - 2TET C37 61 2.614 1.943 1.748 - 2TET C38 62 2.594 2.040 1.848 - 2TET C39 63 2.497 2.141 1.841 - 2TET C40 64 2.400 2.130 1.740 - 2TET C41 65 2.501 2.260 1.936 - 2TET N2 66 2.377 2.270 2.008 - 2TET C42 67 2.540 2.386 1.869 - 2TET C43 68 2.151 1.978 1.798 - 2TET C44 69 2.090 1.995 1.923 - 2TET H20 70 1.866 2.228 1.825 - 2TET H21 71 1.989 2.217 1.626 - 2TET H22 72 2.468 2.000 1.381 - 2TET H23 73 2.300 1.820 1.049 - 2TET H24 74 2.417 1.820 1.184 - 2TET H25 75 2.454 1.902 1.034 - 2TET H26 76 2.065 2.001 1.225 - 2TET H27 77 1.983 2.049 1.458 - 2TET H28 78 2.522 1.857 1.576 - 2TET H29 79 2.701 1.879 1.759 - 2TET H30 80 2.668 2.043 1.928 - 2TET H31 81 2.317 2.199 1.736 - 2TET H32 82 2.579 2.238 2.008 - 2TET H33 83 2.305 2.324 1.960 - 2TET H34 84 2.642 2.389 1.827 - 2TET H35 85 2.538 2.463 1.947 - 2TET H36 86 2.482 2.415 1.782 - 2TET H37 87 2.221 1.895 1.790 - 2TET H38 88 2.127 1.943 2.011 - 3TET C45 89 2.374 2.293 2.146 - 3TET O5 90 2.476 2.273 2.214 - 3TET C46 91 2.247 2.346 2.209 - 3TET C47 92 2.124 2.345 2.138 - 3TET C48 93 2.009 2.399 2.194 - 3TET C49 94 2.010 2.446 2.329 - 3TET C50 95 1.892 2.502 2.401 - 3TET C51 96 1.858 2.471 2.541 - 3TET C52 97 1.753 2.547 2.602 - 3TET C53 98 1.694 2.649 2.536 - 3TET O6 99 1.605 2.743 2.594 - 3TET C54 100 1.558 2.733 2.732 - 3TET C55 101 1.714 2.663 2.400 - 3TET C56 102 1.814 2.598 2.329 - 3TET C57 103 1.909 2.362 2.624 - 3TET C58 104 1.928 2.371 2.766 - 3TET C59 105 1.959 2.257 2.841 - 3TET C60 106 1.977 2.132 2.785 - 3TET C61 107 1.953 2.121 2.647 - 3TET C62 108 1.919 2.235 2.566 - 3TET C63 109 1.965 1.991 2.581 - 3TET N3 110 2.084 2.003 2.490 - 3TET C64 111 1.849 1.942 2.496 - 3TET C65 112 2.133 2.443 2.400 - 3TET C66 113 2.247 2.392 2.343 - 3TET H39 114 2.121 2.311 2.036 - 3TET H40 115 1.917 2.399 2.137 - 3TET H41 116 1.719 2.529 2.704 - 3TET H42 117 1.538 2.832 2.774 - 3TET H43 118 1.633 2.698 2.804 - 3TET H44 119 1.480 2.659 2.746 - 3TET H45 120 1.665 2.742 2.344 - 3TET H46 121 1.818 2.622 2.223 - 3TET H47 122 1.910 2.466 2.813 - 3TET H48 123 1.974 2.265 2.949 - 3TET H49 124 2.013 2.047 2.842 - 3TET H50 125 1.899 2.222 2.460 - 3TET H51 126 1.977 1.916 2.659 - 3TET H52 127 2.071 1.985 2.391 - 3TET H53 128 1.855 1.836 2.472 - 3TET H54 129 1.834 1.999 2.404 - 3TET H55 130 1.755 1.957 2.550 - 3TET H56 131 2.136 2.468 2.506 - 3TET H57 132 2.338 2.387 2.402 - 4TET C67 133 2.214 1.984 2.532 - 4TET O7 134 2.245 1.976 2.653 - 4TET C68 135 2.318 1.948 2.432 - 4TET C69 136 2.311 1.982 2.294 - 4TET C70 137 2.405 1.939 2.198 - 4TET C71 138 2.506 1.849 2.235 - 4TET C72 139 2.592 1.787 2.130 - 4TET C73 140 2.731 1.803 2.132 - 4TET C74 141 2.809 1.729 2.037 - 4TET C75 142 2.750 1.655 1.937 - 4TET O8 143 2.840 1.594 1.853 - 4TET C76 144 2.798 1.464 1.803 - 4TET C77 145 2.611 1.645 1.933 - 4TET C78 146 2.531 1.708 2.028 - 4TET C79 147 2.803 1.884 2.233 - 4TET C80 148 2.908 1.826 2.308 - 4TET C81 149 2.981 1.897 2.391 - 4TET C82 150 2.966 2.037 2.401 - 4TET C83 151 2.862 2.098 2.329 - 4TET C84 152 2.778 2.022 2.246 - 4TET C85 153 2.839 2.246 2.351 - 4TET N4 154 2.702 2.266 2.402 - 4TET C86 155 2.860 2.320 2.224 - 4TET C87 156 2.524 1.814 2.367 - 4TET C88 157 2.431 1.868 2.467 - 4TET H58 158 2.234 2.048 2.255 - 4TET H59 159 2.394 1.963 2.093 - 4TET H60 160 2.916 1.738 2.037 - 4TET H61 161 2.734 1.474 1.714 - 4TET H62 162 2.754 1.407 1.885 - 4TET H63 163 2.888 1.410 1.774 - 4TET H64 164 2.567 1.572 1.864 - 4TET H65 165 2.423 1.690 2.032 - 4TET H66 166 2.929 1.720 2.300 - 4TET H67 167 3.041 1.841 2.460 - 4TET H68 168 3.016 2.091 2.480 - 4TET H69 169 2.685 2.061 2.206 - 4TET H70 170 2.912 2.286 2.423 - 4TET H71 171 2.626 2.267 2.334 - 4TET H72 172 2.846 2.428 2.238 - 4TET H73 173 2.795 2.282 2.144 - 4TET H74 174 2.966 2.319 2.193 - 4TET H75 175 2.602 1.745 2.398 - 4TET H76 176 2.437 1.843 2.573 - 5CAP C89 177 1.878 2.304 1.338 - 5CAP O9 178 1.753 2.299 1.411 - 5CAP H77 179 1.895 2.409 1.309 - 5CAP H78 180 1.868 2.242 1.250 - 5CAP H79 181 1.966 2.282 1.398 - 6CAP C90 182 2.576 2.434 2.778 - 6CAP C91 183 2.503 2.323 2.703 - 6CAP C92 184 2.357 2.359 2.694 - 6CAP C93 185 2.512 2.187 2.777 - 6CAP O10 186 2.550 2.307 2.569 - 6CAP C94 187 2.675 2.273 2.537 - 6CAP O11 188 2.767 2.264 2.615 - 6CAP H80 189 2.680 2.401 2.790 - 6CAP H81 190 2.529 2.446 2.876 - 6CAP H82 191 2.575 2.531 2.727 - 6CAP H83 192 2.305 2.388 2.787 - 6CAP H84 193 2.299 2.281 2.646 - 6CAP H85 194 2.353 2.450 2.631 - 6CAP H86 195 2.471 2.196 2.879 - 6CAP H87 196 2.453 2.114 2.722 - 6CAP H88 197 2.614 2.147 2.774 - 4.33237 4.33237 4.33237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142000.0 - 197 - 1TET C1 1 1.963 2.396 1.720 - 1TET O1 2 2.053 2.394 1.806 - 1TET C2 3 1.821 2.394 1.760 - 1TET C3 4 1.718 2.345 1.670 - 1TET C4 5 1.591 2.348 1.709 - 1TET C5 6 1.547 2.393 1.835 - 1TET C6 7 1.402 2.385 1.872 - 1TET C7 8 1.346 2.360 2.004 - 1TET C8 9 1.208 2.336 2.023 - 1TET C9 10 1.115 2.364 1.920 - 1TET O2 11 0.983 2.360 1.948 - 1TET C10 12 0.896 2.363 1.837 - 1TET C11 13 1.162 2.400 1.794 - 1TET C12 14 1.304 2.410 1.771 - 1TET C13 15 1.420 2.335 2.128 - 1TET C14 16 1.385 2.394 2.245 - 1TET C15 17 1.445 2.354 2.364 - 1TET C16 18 1.547 2.255 2.364 - 1TET C17 19 1.582 2.193 2.244 - 1TET C18 20 1.516 2.229 2.126 - 1TET C19 21 1.684 2.079 2.264 - 1TET N1 22 1.775 2.087 2.154 - 1TET C20 23 1.606 1.951 2.257 - 1TET C21 24 1.641 2.451 1.918 - 1TET C22 25 1.783 2.445 1.888 - 1TET H1 26 1.742 2.307 1.571 - 1TET H2 27 1.515 2.302 1.646 - 1TET H3 28 1.172 2.295 2.117 - 1TET H4 29 0.914 2.286 1.763 - 1TET H5 30 0.894 2.465 1.795 - 1TET H6 31 0.791 2.358 1.869 - 1TET H7 32 1.096 2.413 1.708 - 1TET H8 33 1.323 2.434 1.667 - 1TET H9 34 1.306 2.468 2.240 - 1TET H10 35 1.411 2.402 2.455 - 1TET H11 36 1.598 2.228 2.455 - 1TET H12 37 1.544 2.169 2.040 - 1TET H13 38 1.733 2.088 2.362 - 1TET H14 39 1.737 2.129 2.069 - 1TET H15 40 1.537 1.947 2.174 - 1TET H16 41 1.548 1.933 2.349 - 1TET H17 42 1.682 1.872 2.247 - 1TET H18 43 1.612 2.502 2.010 - 1TET H19 44 1.858 2.481 1.958 - 2TET C23 45 1.895 2.019 2.142 - 2TET O3 46 1.948 1.961 2.239 - 2TET C24 47 1.961 2.010 2.009 - 2TET C25 48 1.913 2.079 1.897 - 2TET C26 49 1.971 2.063 1.769 - 2TET C27 50 2.076 1.970 1.747 - 2TET C28 51 2.123 1.951 1.613 - 2TET C29 52 2.259 1.962 1.577 - 2TET C30 53 2.292 1.941 1.442 - 2TET C31 54 2.205 1.891 1.348 - 2TET O4 55 2.237 1.871 1.219 - 2TET C32 56 2.362 1.924 1.169 - 2TET C33 57 2.080 1.858 1.390 - 2TET C34 58 2.036 1.898 1.517 - 2TET C35 59 2.362 2.018 1.662 - 2TET C36 60 2.480 1.946 1.682 - 2TET C37 61 2.585 1.991 1.767 - 2TET C38 62 2.566 2.113 1.834 - 2TET C39 63 2.451 2.186 1.812 - 2TET C40 64 2.345 2.137 1.729 - 2TET C41 65 2.437 2.319 1.890 - 2TET N2 66 2.323 2.311 1.975 - 2TET C42 67 2.429 2.432 1.790 - 2TET C43 68 2.125 1.908 1.856 - 2TET C44 69 2.071 1.928 1.990 - 2TET H20 70 1.834 2.154 1.895 - 2TET H21 71 1.936 2.123 1.685 - 2TET H22 72 2.392 1.971 1.411 - 2TET H23 73 2.452 1.880 1.215 - 2TET H24 74 2.361 2.034 1.169 - 2TET H25 75 2.364 1.887 1.066 - 2TET H26 76 2.012 1.821 1.314 - 2TET H27 77 1.933 1.876 1.545 - 2TET H28 78 2.500 1.846 1.644 - 2TET H29 79 2.683 1.945 1.778 - 2TET H30 80 2.650 2.138 1.899 - 2TET H31 81 2.250 2.187 1.719 - 2TET H32 82 2.537 2.331 1.934 - 2TET H33 83 2.235 2.347 1.939 - 2TET H34 84 2.402 2.525 1.843 - 2TET H35 85 2.351 2.417 1.716 - 2TET H36 86 2.522 2.451 1.736 - 2TET H37 87 2.215 1.847 1.854 - 2TET H38 88 2.122 1.883 2.075 - 3TET C45 89 2.331 2.318 2.115 - 3TET O5 90 2.442 2.298 2.167 - 3TET C46 91 2.207 2.340 2.187 - 3TET C47 92 2.079 2.329 2.132 - 3TET C48 93 1.969 2.361 2.206 - 3TET C49 94 1.975 2.413 2.338 - 3TET C50 95 1.857 2.453 2.416 - 3TET C51 96 1.836 2.423 2.554 - 3TET C52 97 1.725 2.485 2.616 - 3TET C53 98 1.636 2.575 2.552 - 3TET O6 99 1.537 2.638 2.627 - 3TET C54 100 1.463 2.740 2.565 - 3TET C55 101 1.659 2.603 2.413 - 3TET C56 102 1.774 2.546 2.354 - 3TET C57 103 1.916 2.328 2.640 - 3TET C58 104 1.963 2.362 2.766 - 3TET C59 105 2.024 2.269 2.843 - 3TET C60 106 2.040 2.132 2.802 - 3TET C61 107 1.989 2.097 2.680 - 3TET C62 108 1.931 2.196 2.596 - 3TET C63 109 2.011 1.952 2.631 - 3TET N3 110 2.107 1.957 2.523 - 3TET C64 111 1.879 1.892 2.577 - 3TET C65 112 2.102 2.405 2.397 - 3TET C66 113 2.215 2.375 2.324 - 3TET H39 114 2.071 2.295 2.028 - 3TET H40 115 1.878 2.346 2.150 - 3TET H41 116 1.709 2.461 2.721 - 3TET H42 117 1.521 2.827 2.530 - 3TET H43 118 1.389 2.780 2.635 - 3TET H44 119 1.406 2.701 2.481 - 3TET H45 120 1.596 2.668 2.352 - 3TET H46 121 1.785 2.566 2.248 - 3TET H47 122 1.968 2.466 2.800 - 3TET H48 123 2.069 2.287 2.941 - 3TET H49 124 2.096 2.061 2.862 - 3TET H50 125 1.900 2.175 2.494 - 3TET H51 126 2.054 1.890 2.710 - 3TET H52 127 2.072 1.967 2.428 - 3TET H53 128 1.898 1.819 2.497 - 3TET H54 129 1.819 1.971 2.530 - 3TET H55 130 1.820 1.840 2.653 - 3TET H56 131 2.109 2.425 2.504 - 3TET H57 132 2.313 2.371 2.371 - 4TET C67 133 2.245 1.936 2.537 - 4TET O7 134 2.285 1.912 2.648 - 4TET C68 135 2.338 1.932 2.419 - 4TET C69 136 2.308 1.974 2.287 - 4TET C70 137 2.387 1.941 2.176 - 4TET C71 138 2.504 1.873 2.193 - 4TET C72 139 2.583 1.823 2.080 - 4TET C73 140 2.718 1.839 2.056 - 4TET C74 141 2.777 1.770 1.953 - 4TET C75 142 2.709 1.681 1.872 - 4TET O8 143 2.777 1.615 1.771 - 4TET C76 144 2.732 1.490 1.723 - 4TET C77 145 2.575 1.661 1.891 - 4TET C78 146 2.510 1.730 1.999 - 4TET C79 147 2.799 1.941 2.132 - 4TET C80 148 2.930 1.906 2.181 - 4TET C81 149 3.009 1.985 2.259 - 4TET C82 150 2.963 2.109 2.292 - 4TET C83 151 2.837 2.151 2.250 - 4TET C84 152 2.757 2.067 2.169 - 4TET C85 153 2.782 2.285 2.292 - 4TET N4 154 2.655 2.286 2.360 - 4TET C86 155 2.768 2.387 2.177 - 4TET C87 156 2.548 1.844 2.324 - 4TET C88 157 2.470 1.877 2.432 - 4TET H58 158 2.212 2.021 2.272 - 4TET H59 159 2.365 1.970 2.074 - 4TET H60 160 2.885 1.777 1.939 - 4TET H61 161 2.808 1.446 1.659 - 4TET H62 162 2.640 1.498 1.665 - 4TET H63 163 2.715 1.412 1.797 - 4TET H64 164 2.524 1.587 1.828 - 4TET H65 165 2.405 1.709 2.012 - 4TET H66 166 2.972 1.807 2.169 - 4TET H67 167 3.104 1.943 2.294 - 4TET H68 168 3.036 2.173 2.342 - 4TET H69 169 2.655 2.093 2.140 - 4TET H70 170 2.857 2.329 2.358 - 4TET H71 171 2.565 2.288 2.310 - 4TET H72 172 2.857 2.396 2.115 - 4TET H73 173 2.737 2.484 2.219 - 4TET H74 174 2.683 2.365 2.111 - 4TET H75 175 2.641 1.793 2.339 - 4TET H76 176 2.503 1.844 2.531 - 5CAP C89 177 2.119 2.432 1.543 - 5CAP O9 178 1.987 2.404 1.587 - 5CAP H77 179 2.131 2.452 1.436 - 5CAP H78 180 2.188 2.353 1.575 - 5CAP H79 181 2.146 2.526 1.592 - 6CAP C90 182 2.542 2.405 2.755 - 6CAP C91 183 2.477 2.293 2.672 - 6CAP C92 184 2.333 2.314 2.679 - 6CAP C93 185 2.495 2.159 2.738 - 6CAP O10 186 2.511 2.300 2.536 - 6CAP C94 187 2.641 2.284 2.494 - 6CAP O11 188 2.736 2.255 2.567 - 6CAP H80 189 2.520 2.504 2.716 - 6CAP H81 190 2.650 2.386 2.749 - 6CAP H82 191 2.511 2.399 2.861 - 6CAP H83 192 2.307 2.411 2.636 - 6CAP H84 193 2.299 2.299 2.782 - 6CAP H85 194 2.275 2.244 2.619 - 6CAP H86 195 2.454 2.157 2.839 - 6CAP H87 196 2.444 2.084 2.675 - 6CAP H88 197 2.602 2.134 2.743 - 4.33079 4.33079 4.33079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208000.0 - 197 - 1TET C1 1 1.980 2.335 1.712 - 1TET O1 2 2.063 2.334 1.804 - 1TET C2 3 1.843 2.333 1.757 - 1TET C3 4 1.733 2.295 1.677 - 1TET C4 5 1.610 2.310 1.730 - 1TET C5 6 1.576 2.364 1.855 - 1TET C6 7 1.433 2.393 1.893 - 1TET C7 8 1.383 2.382 2.024 - 1TET C8 9 1.247 2.412 2.038 - 1TET C9 10 1.157 2.453 1.937 - 1TET O2 11 1.029 2.460 1.981 - 1TET C10 12 0.937 2.488 1.878 - 1TET C11 13 1.213 2.476 1.813 - 1TET C12 14 1.351 2.446 1.790 - 1TET C13 15 1.441 2.329 2.151 - 1TET C14 16 1.411 2.391 2.274 - 1TET C15 17 1.451 2.325 2.391 - 1TET C16 18 1.537 2.215 2.388 - 1TET C17 19 1.575 2.158 2.267 - 1TET C18 20 1.528 2.214 2.147 - 1TET C19 21 1.682 2.043 2.267 - 1TET N1 22 1.757 2.031 2.146 - 1TET C20 23 1.610 1.912 2.288 - 1TET C21 24 1.686 2.404 1.934 - 1TET C22 25 1.817 2.386 1.888 - 1TET H1 26 1.747 2.268 1.573 - 1TET H2 27 1.522 2.289 1.670 - 1TET H3 28 1.195 2.386 2.129 - 1TET H4 29 0.835 2.490 1.919 - 1TET H5 30 0.943 2.405 1.806 - 1TET H6 31 0.961 2.585 1.835 - 1TET H7 32 1.158 2.518 1.730 - 1TET H8 33 1.378 2.462 1.686 - 1TET H9 34 1.347 2.479 2.277 - 1TET H10 35 1.430 2.362 2.491 - 1TET H11 36 1.578 2.187 2.484 - 1TET H12 37 1.557 2.171 2.052 - 1TET H13 38 1.748 2.060 2.352 - 1TET H14 39 1.711 2.033 2.055 - 1TET H15 40 1.684 1.832 2.300 - 1TET H16 41 1.540 1.894 2.205 - 1TET H17 42 1.551 1.925 2.379 - 1TET H18 43 1.672 2.459 2.027 - 1TET H19 44 1.898 2.421 1.952 - 2TET C23 45 1.894 2.004 2.131 - 2TET O3 46 1.964 1.962 2.226 - 2TET C24 47 1.963 1.996 1.998 - 2TET C25 48 1.900 2.042 1.884 - 2TET C26 49 1.958 2.014 1.756 - 2TET C27 50 2.081 1.954 1.742 - 2TET C28 51 2.141 1.936 1.610 - 2TET C29 52 2.278 1.960 1.570 - 2TET C30 53 2.318 1.936 1.438 - 2TET C31 54 2.224 1.889 1.344 - 2TET O4 55 2.244 1.863 1.211 - 2TET C32 56 2.372 1.895 1.157 - 2TET C33 57 2.089 1.865 1.386 - 2TET C34 58 2.053 1.888 1.515 - 2TET C35 59 2.383 2.017 1.663 - 2TET C36 60 2.512 1.965 1.655 - 2TET C37 61 2.612 2.026 1.724 - 2TET C38 62 2.587 2.136 1.804 - 2TET C39 63 2.463 2.184 1.819 - 2TET C40 64 2.355 2.125 1.750 - 2TET C41 65 2.436 2.308 1.905 - 2TET N2 66 2.311 2.301 1.985 - 2TET C42 67 2.429 2.435 1.818 - 2TET C43 68 2.151 1.923 1.857 - 2TET C44 69 2.089 1.928 1.982 - 2TET H20 70 1.807 2.098 1.894 - 2TET H21 71 1.908 2.047 1.665 - 2TET H22 72 2.420 1.937 1.404 - 2TET H23 73 2.372 1.895 1.047 - 2TET H24 74 2.451 1.831 1.195 - 2TET H25 75 2.401 2.000 1.172 - 2TET H26 76 2.017 1.832 1.312 - 2TET H27 77 1.951 1.866 1.548 - 2TET H28 78 2.543 1.875 1.603 - 2TET H29 79 2.715 1.992 1.710 - 2TET H30 80 2.672 2.182 1.854 - 2TET H31 81 2.256 2.170 1.750 - 2TET H32 82 2.520 2.327 1.972 - 2TET H33 83 2.225 2.310 1.933 - 2TET H34 84 2.344 2.432 1.749 - 2TET H35 85 2.529 2.452 1.776 - 2TET H36 86 2.414 2.525 1.880 - 2TET H37 87 2.254 1.887 1.859 - 2TET H38 88 2.133 1.883 2.069 - 3TET C45 89 2.310 2.301 2.124 - 3TET O5 90 2.420 2.291 2.177 - 3TET C46 91 2.184 2.326 2.199 - 3TET C47 92 2.051 2.305 2.150 - 3TET C48 93 1.943 2.348 2.221 - 3TET C49 94 1.961 2.419 2.343 - 3TET C50 95 1.842 2.465 2.414 - 3TET C51 96 1.809 2.434 2.549 - 3TET C52 97 1.698 2.505 2.605 - 3TET C53 98 1.632 2.606 2.532 - 3TET O6 99 1.523 2.660 2.591 - 3TET C54 100 1.414 2.689 2.503 - 3TET C55 101 1.665 2.629 2.404 - 3TET C56 102 1.765 2.555 2.341 - 3TET C57 103 1.882 2.332 2.627 - 3TET C58 104 1.932 2.371 2.755 - 3TET C59 105 1.998 2.281 2.841 - 3TET C60 106 2.022 2.151 2.803 - 3TET C61 107 1.969 2.110 2.680 - 3TET C62 108 1.898 2.196 2.590 - 3TET C63 109 2.001 1.972 2.635 - 3TET N3 110 2.091 1.978 2.521 - 3TET C64 111 1.880 1.893 2.600 - 3TET C65 112 2.086 2.417 2.403 - 3TET C66 113 2.198 2.376 2.328 - 3TET H39 114 2.038 2.256 2.055 - 3TET H40 115 1.842 2.317 2.196 - 3TET H41 116 1.663 2.481 2.705 - 3TET H42 117 1.391 2.600 2.443 - 3TET H43 118 1.445 2.775 2.444 - 3TET H44 119 1.328 2.726 2.558 - 3TET H45 120 1.611 2.707 2.352 - 3TET H46 121 1.792 2.571 2.237 - 3TET H47 122 1.916 2.471 2.795 - 3TET H48 123 2.037 2.320 2.934 - 3TET H49 124 2.071 2.081 2.869 - 3TET H50 125 1.867 2.155 2.494 - 3TET H51 126 2.043 1.919 2.721 - 3TET H52 127 2.047 2.003 2.431 - 3TET H53 128 1.808 1.886 2.682 - 3TET H54 129 1.916 1.795 2.568 - 3TET H55 130 1.825 1.939 2.518 - 3TET H56 131 2.108 2.436 2.508 - 3TET H57 132 2.295 2.384 2.376 - 4TET C67 133 2.226 1.953 2.537 - 4TET O7 134 2.265 1.927 2.649 - 4TET C68 135 2.321 1.937 2.420 - 4TET C69 136 2.290 1.985 2.292 - 4TET C70 137 2.376 1.955 2.176 - 4TET C71 138 2.487 1.871 2.189 - 4TET C72 139 2.563 1.833 2.063 - 4TET C73 140 2.702 1.851 2.046 - 4TET C74 141 2.766 1.799 1.935 - 4TET C75 142 2.704 1.723 1.843 - 4TET O8 143 2.784 1.666 1.749 - 4TET C76 144 2.727 1.569 1.654 - 4TET C77 145 2.563 1.703 1.857 - 4TET C78 146 2.497 1.758 1.965 - 4TET C79 147 2.775 1.941 2.132 - 4TET C80 148 2.903 1.900 2.179 - 4TET C81 149 2.977 1.987 2.259 - 4TET C82 150 2.932 2.116 2.293 - 4TET C83 151 2.813 2.160 2.251 - 4TET C84 152 2.726 2.068 2.178 - 4TET C85 153 2.773 2.300 2.293 - 4TET N4 154 2.649 2.294 2.361 - 4TET C86 155 2.759 2.394 2.169 - 4TET C87 156 2.523 1.837 2.319 - 4TET C88 157 2.445 1.874 2.434 - 4TET H58 158 2.200 2.043 2.275 - 4TET H59 159 2.343 2.004 2.084 - 4TET H60 160 2.873 1.818 1.922 - 4TET H61 161 2.691 1.481 1.707 - 4TET H62 162 2.799 1.524 1.584 - 4TET H63 163 2.643 1.607 1.597 - 4TET H64 164 2.512 1.639 1.785 - 4TET H65 165 2.393 1.733 1.985 - 4TET H66 166 2.950 1.810 2.141 - 4TET H67 167 3.076 1.958 2.294 - 4TET H68 168 2.995 2.178 2.355 - 4TET H69 169 2.629 2.101 2.143 - 4TET H70 170 2.850 2.356 2.348 - 4TET H71 171 2.565 2.274 2.306 - 4TET H72 172 2.706 2.483 2.203 - 4TET H73 173 2.699 2.350 2.089 - 4TET H74 174 2.854 2.434 2.132 - 4TET H75 175 2.615 1.781 2.333 - 4TET H76 176 2.482 1.843 2.532 - 5CAP C89 177 2.140 2.313 1.536 - 5CAP O9 178 2.004 2.331 1.574 - 5CAP H77 179 2.171 2.208 1.543 - 5CAP H78 180 2.201 2.378 1.599 - 5CAP H79 181 2.163 2.350 1.435 - 6CAP C90 182 2.514 2.412 2.758 - 6CAP C91 183 2.478 2.282 2.681 - 6CAP C92 184 2.327 2.270 2.689 - 6CAP C93 185 2.539 2.162 2.750 - 6CAP O10 186 2.508 2.283 2.542 - 6CAP C94 187 2.635 2.301 2.494 - 6CAP O11 188 2.734 2.308 2.562 - 6CAP H80 189 2.622 2.420 2.764 - 6CAP H81 190 2.480 2.427 2.860 - 6CAP H82 191 2.483 2.499 2.697 - 6CAP H83 192 2.284 2.368 2.666 - 6CAP H84 193 2.296 2.235 2.787 - 6CAP H85 194 2.290 2.199 2.614 - 6CAP H86 195 2.530 2.178 2.858 - 6CAP H87 196 2.494 2.070 2.713 - 6CAP H88 197 2.647 2.146 2.738 - 4.32920 4.32920 4.32920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222000.0 - 197 - 1TET C1 1 1.973 2.508 1.848 - 1TET O1 2 2.055 2.432 1.796 - 1TET C2 3 1.831 2.473 1.829 - 1TET C3 4 1.782 2.376 1.736 - 1TET C4 5 1.644 2.334 1.739 - 1TET C5 6 1.555 2.389 1.825 - 1TET C6 7 1.414 2.344 1.837 - 1TET C7 8 1.345 2.327 1.960 - 1TET C8 9 1.211 2.290 1.956 - 1TET C9 10 1.140 2.275 1.836 - 1TET O2 11 1.007 2.259 1.825 - 1TET C10 12 0.938 2.204 1.939 - 1TET C11 13 1.206 2.295 1.718 - 1TET C12 14 1.340 2.328 1.716 - 1TET C13 15 1.408 2.323 2.093 - 1TET C14 16 1.360 2.393 2.203 - 1TET C15 17 1.416 2.374 2.327 - 1TET C16 18 1.515 2.274 2.345 - 1TET C17 19 1.566 2.190 2.238 - 1TET C18 20 1.513 2.221 2.115 - 1TET C19 21 1.673 2.081 2.255 - 1TET N1 22 1.742 2.061 2.127 - 1TET C20 23 1.606 1.951 2.295 - 1TET C21 24 1.601 2.496 1.901 - 1TET C22 25 1.736 2.528 1.911 - 1TET H1 26 1.852 2.326 1.670 - 1TET H2 27 1.616 2.259 1.666 - 1TET H3 28 1.156 2.276 2.049 - 1TET H4 29 0.935 2.272 2.023 - 1TET H5 30 0.984 2.111 1.972 - 1TET H6 31 0.834 2.186 1.910 - 1TET H7 32 1.160 2.289 1.620 - 1TET H8 33 1.394 2.336 1.623 - 1TET H9 34 1.281 2.467 2.188 - 1TET H10 35 1.392 2.431 2.416 - 1TET H11 36 1.555 2.253 2.443 - 1TET H12 37 1.533 2.162 2.026 - 1TET H13 38 1.736 2.115 2.336 - 1TET H14 39 1.706 2.116 2.049 - 1TET H15 40 1.509 1.927 2.252 - 1TET H16 41 1.583 1.958 2.402 - 1TET H17 42 1.680 1.873 2.275 - 1TET H18 43 1.527 2.549 1.960 - 1TET H19 44 1.760 2.601 1.987 - 2TET C23 45 1.868 2.010 2.110 - 2TET O3 46 1.933 1.973 2.210 - 2TET C24 47 1.936 2.002 1.980 - 2TET C25 48 1.880 2.063 1.866 - 2TET C26 49 1.939 2.049 1.743 - 2TET C27 50 2.057 1.980 1.724 - 2TET C28 51 2.104 1.956 1.582 - 2TET C29 52 2.244 1.974 1.534 - 2TET C30 53 2.271 1.935 1.398 - 2TET C31 54 2.174 1.897 1.302 - 2TET O4 55 2.193 1.884 1.164 - 2TET C32 56 2.326 1.905 1.117 - 2TET C33 57 2.048 1.880 1.348 - 2TET C34 58 2.013 1.915 1.481 - 2TET C35 59 2.359 2.015 1.618 - 2TET C36 60 2.471 1.933 1.625 - 2TET C37 61 2.577 1.974 1.713 - 2TET C38 62 2.558 2.087 1.794 - 2TET C39 63 2.444 2.164 1.789 - 2TET C40 64 2.343 2.134 1.693 - 2TET C41 65 2.426 2.285 1.878 - 2TET N2 66 2.310 2.279 1.960 - 2TET C42 67 2.409 2.403 1.789 - 2TET C43 68 2.121 1.929 1.838 - 2TET C44 69 2.061 1.941 1.962 - 2TET H20 70 1.780 2.106 1.867 - 2TET H21 71 1.888 2.090 1.657 - 2TET H22 72 2.376 1.929 1.369 - 2TET H23 73 2.331 1.888 1.009 - 2TET H24 74 2.397 1.837 1.166 - 2TET H25 75 2.354 2.008 1.138 - 2TET H26 76 1.965 1.842 1.289 - 2TET H27 77 1.911 1.897 1.514 - 2TET H28 78 2.473 1.836 1.573 - 2TET H29 79 2.671 1.921 1.718 - 2TET H30 80 2.631 2.126 1.865 - 2TET H31 81 2.255 2.198 1.693 - 2TET H32 82 2.515 2.297 1.940 - 2TET H33 83 2.227 2.315 1.915 - 2TET H34 84 2.313 2.403 1.737 - 2TET H35 85 2.492 2.407 1.718 - 2TET H36 86 2.410 2.496 1.846 - 2TET H37 87 2.212 1.870 1.830 - 2TET H38 88 2.107 1.905 2.055 - 3TET C45 89 2.309 2.273 2.096 - 3TET O5 90 2.415 2.256 2.157 - 3TET C46 91 2.185 2.314 2.165 - 3TET C47 92 2.059 2.312 2.102 - 3TET C48 93 1.945 2.350 2.175 - 3TET C49 94 1.951 2.398 2.304 - 3TET C50 95 1.840 2.453 2.379 - 3TET C51 96 1.831 2.435 2.521 - 3TET C52 97 1.740 2.521 2.590 - 3TET C53 98 1.663 2.617 2.523 - 3TET O6 99 1.579 2.696 2.598 - 3TET C54 100 1.527 2.814 2.541 - 3TET C55 101 1.681 2.633 2.381 - 3TET C56 102 1.765 2.552 2.309 - 3TET C57 103 1.907 2.338 2.609 - 3TET C58 104 1.949 2.380 2.741 - 3TET C59 105 2.011 2.292 2.822 - 3TET C60 106 2.040 2.164 2.781 - 3TET C61 107 2.007 2.117 2.655 - 3TET C62 108 1.941 2.206 2.567 - 3TET C63 109 2.027 1.973 2.622 - 3TET N3 110 2.115 1.964 2.508 - 3TET C64 111 1.903 1.897 2.585 - 3TET C65 112 2.075 2.401 2.361 - 3TET C66 113 2.195 2.352 2.298 - 3TET H39 114 2.050 2.274 2.001 - 3TET H40 115 1.845 2.340 2.132 - 3TET H41 116 1.727 2.516 2.697 - 3TET H42 117 1.611 2.871 2.500 - 3TET H43 118 1.489 2.879 2.620 - 3TET H44 119 1.446 2.800 2.470 - 3TET H45 120 1.624 2.705 2.323 - 3TET H46 121 1.780 2.570 2.203 - 3TET H47 122 1.938 2.483 2.769 - 3TET H48 123 2.042 2.334 2.917 - 3TET H49 124 2.096 2.101 2.850 - 3TET H50 125 1.913 2.174 2.466 - 3TET H51 126 2.063 1.923 2.713 - 3TET H52 127 2.079 1.969 2.413 - 3TET H53 128 1.833 1.895 2.669 - 3TET H54 129 1.939 1.797 2.558 - 3TET H55 130 1.855 1.956 2.506 - 3TET H56 131 2.090 2.439 2.461 - 3TET H57 132 2.285 2.355 2.357 - 4TET C67 133 2.252 1.935 2.525 - 4TET O7 134 2.301 1.941 2.635 - 4TET C68 135 2.335 1.900 2.410 - 4TET C69 136 2.308 1.944 2.281 - 4TET C70 137 2.391 1.919 2.174 - 4TET C71 138 2.506 1.836 2.189 - 4TET C72 139 2.596 1.790 2.081 - 4TET C73 140 2.734 1.808 2.080 - 4TET C74 141 2.815 1.753 1.977 - 4TET C75 142 2.755 1.678 1.876 - 4TET O8 143 2.839 1.609 1.787 - 4TET C76 144 2.778 1.519 1.688 - 4TET C77 145 2.617 1.664 1.876 - 4TET C78 146 2.543 1.724 1.976 - 4TET C79 147 2.797 1.889 2.175 - 4TET C80 148 2.908 1.842 2.250 - 4TET C81 149 2.979 1.931 2.337 - 4TET C82 150 2.934 2.064 2.346 - 4TET C83 151 2.821 2.104 2.281 - 4TET C84 152 2.757 2.019 2.191 - 4TET C85 153 2.779 2.251 2.299 - 4TET N4 154 2.645 2.270 2.358 - 4TET C86 155 2.769 2.322 2.169 - 4TET C87 156 2.524 1.777 2.317 - 4TET C88 157 2.447 1.808 2.428 - 4TET H58 158 2.212 1.995 2.269 - 4TET H59 159 2.369 1.964 2.078 - 4TET H60 160 2.923 1.753 1.968 - 4TET H61 161 2.707 1.575 1.626 - 4TET H62 162 2.721 1.437 1.733 - 4TET H63 163 2.859 1.480 1.625 - 4TET H64 164 2.560 1.606 1.805 - 4TET H65 165 2.435 1.712 1.979 - 4TET H66 166 2.929 1.737 2.239 - 4TET H67 167 3.065 1.897 2.393 - 4TET H68 168 2.994 2.131 2.406 - 4TET H69 169 2.673 2.056 2.133 - 4TET H70 170 2.861 2.300 2.351 - 4TET H71 171 2.558 2.258 2.306 - 4TET H72 172 2.726 2.422 2.176 - 4TET H73 173 2.708 2.270 2.095 - 4TET H74 174 2.872 2.335 2.130 - 4TET H75 175 2.611 1.713 2.323 - 4TET H76 176 2.473 1.764 2.524 - 5CAP C89 177 2.148 2.635 1.934 - 5CAP O9 178 2.003 2.616 1.917 - 5CAP H77 179 2.202 2.552 1.980 - 5CAP H78 180 2.156 2.714 2.009 - 5CAP H79 181 2.204 2.663 1.845 - 6CAP C90 182 2.577 2.432 2.756 - 6CAP C91 183 2.474 2.353 2.675 - 6CAP C92 184 2.341 2.421 2.682 - 6CAP C93 185 2.465 2.210 2.742 - 6CAP O10 186 2.506 2.339 2.532 - 6CAP C94 187 2.622 2.279 2.495 - 6CAP O11 188 2.709 2.226 2.568 - 6CAP H80 189 2.585 2.533 2.716 - 6CAP H81 190 2.677 2.388 2.745 - 6CAP H82 191 2.552 2.442 2.862 - 6CAP H83 192 2.316 2.460 2.781 - 6CAP H84 193 2.262 2.351 2.654 - 6CAP H85 194 2.333 2.509 2.618 - 6CAP H86 195 2.555 2.174 2.791 - 6CAP H87 196 2.387 2.205 2.818 - 6CAP H88 197 2.450 2.137 2.662 - 4.32397 4.32397 4.32397 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244000.0 - 197 - 1TET C1 1 2.004 2.543 1.905 - 1TET O1 2 2.095 2.472 1.859 - 1TET C2 3 1.866 2.489 1.883 - 1TET C3 4 1.844 2.384 1.797 - 1TET C4 5 1.717 2.330 1.780 - 1TET C5 6 1.607 2.385 1.849 - 1TET C6 7 1.472 2.335 1.825 - 1TET C7 8 1.380 2.300 1.932 - 1TET C8 9 1.250 2.256 1.900 - 1TET C9 10 1.209 2.249 1.766 - 1TET O2 11 1.076 2.217 1.728 - 1TET C10 12 0.994 2.134 1.807 - 1TET C11 13 1.300 2.280 1.666 - 1TET C12 14 1.431 2.314 1.694 - 1TET C13 15 1.427 2.291 2.068 - 1TET C14 16 1.385 2.373 2.174 - 1TET C15 17 1.441 2.364 2.296 - 1TET C16 18 1.528 2.260 2.329 - 1TET C17 19 1.572 2.171 2.226 - 1TET C18 20 1.517 2.190 2.098 - 1TET C19 21 1.683 2.071 2.246 - 1TET N1 22 1.780 2.081 2.136 - 1TET C20 23 1.625 1.928 2.242 - 1TET C21 24 1.623 2.496 1.931 - 1TET C22 25 1.755 2.555 1.942 - 1TET H1 26 1.928 2.335 1.750 - 1TET H2 27 1.706 2.247 1.712 - 1TET H3 28 1.178 2.227 1.975 - 1TET H4 29 0.898 2.119 1.755 - 1TET H5 30 0.965 2.182 1.901 - 1TET H6 31 1.041 2.040 1.834 - 1TET H7 32 1.268 2.271 1.562 - 1TET H8 33 1.506 2.334 1.618 - 1TET H9 34 1.301 2.441 2.161 - 1TET H10 35 1.409 2.438 2.369 - 1TET H11 36 1.572 2.267 2.428 - 1TET H12 37 1.544 2.125 2.014 - 1TET H13 38 1.730 2.089 2.343 - 1TET H14 39 1.743 2.119 2.049 - 1TET H15 40 1.601 1.901 2.138 - 1TET H16 41 1.535 1.937 2.303 - 1TET H17 42 1.688 1.849 2.282 - 1TET H18 43 1.538 2.538 1.984 - 1TET H19 44 1.763 2.635 2.014 - 2TET C23 45 1.899 2.009 2.133 - 2TET O3 46 1.945 1.962 2.234 - 2TET C24 47 1.965 1.989 2.004 - 2TET C25 48 1.905 2.043 1.887 - 2TET C26 49 1.963 2.039 1.768 - 2TET C27 50 2.082 1.969 1.745 - 2TET C28 51 2.136 1.953 1.605 - 2TET C29 52 2.273 1.970 1.570 - 2TET C30 53 2.311 1.934 1.441 - 2TET C31 54 2.220 1.893 1.345 - 2TET O4 55 2.261 1.860 1.218 - 2TET C32 56 2.171 1.867 1.108 - 2TET C33 57 2.084 1.885 1.381 - 2TET C34 58 2.046 1.915 1.509 - 2TET C35 59 2.377 2.014 1.664 - 2TET C36 60 2.504 1.963 1.669 - 2TET C37 61 2.601 2.007 1.754 - 2TET C38 62 2.571 2.125 1.834 - 2TET C39 63 2.446 2.183 1.832 - 2TET C40 64 2.349 2.126 1.749 - 2TET C41 65 2.422 2.318 1.902 - 2TET N2 66 2.308 2.316 1.993 - 2TET C42 67 2.398 2.427 1.793 - 2TET C43 68 2.139 1.901 1.853 - 2TET C44 69 2.078 1.909 1.980 - 2TET H20 70 1.813 2.101 1.892 - 2TET H21 71 1.910 2.088 1.686 - 2TET H22 72 2.416 1.943 1.416 - 2TET H23 73 2.074 1.818 1.124 - 2TET H24 74 2.217 1.826 1.019 - 2TET H25 75 2.144 1.972 1.090 - 2TET H26 76 2.006 1.851 1.314 - 2TET H27 77 1.943 1.892 1.534 - 2TET H28 78 2.533 1.881 1.603 - 2TET H29 79 2.693 1.951 1.762 - 2TET H30 80 2.648 2.168 1.898 - 2TET H31 81 2.251 2.168 1.731 - 2TET H32 82 2.512 2.341 1.960 - 2TET H33 83 2.223 2.349 1.946 - 2TET H34 84 2.327 2.411 1.711 - 2TET H35 85 2.496 2.444 1.749 - 2TET H36 86 2.361 2.516 1.844 - 2TET H37 87 2.222 1.834 1.832 - 2TET H38 88 2.112 1.846 2.061 - 3TET C45 89 2.306 2.284 2.133 - 3TET O5 90 2.415 2.250 2.184 - 3TET C46 91 2.186 2.304 2.204 - 3TET C47 92 2.065 2.316 2.135 - 3TET C48 93 1.953 2.362 2.205 - 3TET C49 94 1.960 2.394 2.340 - 3TET C50 95 1.840 2.458 2.401 - 3TET C51 96 1.789 2.432 2.527 - 3TET C52 97 1.684 2.508 2.581 - 3TET C53 98 1.626 2.613 2.505 - 3TET O6 99 1.534 2.697 2.561 - 3TET C54 100 1.584 2.802 2.646 - 3TET C55 101 1.675 2.642 2.381 - 3TET C56 102 1.778 2.561 2.323 - 3TET C57 103 1.853 2.333 2.622 - 3TET C58 104 1.884 2.373 2.749 - 3TET C59 105 1.954 2.291 2.837 - 3TET C60 106 1.986 2.161 2.805 - 3TET C61 107 1.964 2.115 2.672 - 3TET C62 108 1.901 2.210 2.582 - 3TET C63 109 2.006 1.977 2.630 - 3TET N3 110 2.094 1.981 2.512 - 3TET C64 111 1.886 1.896 2.588 - 3TET C65 112 2.084 2.376 2.413 - 3TET C66 113 2.191 2.324 2.345 - 3TET H39 114 2.053 2.293 2.029 - 3TET H40 115 1.851 2.361 2.167 - 3TET H41 116 1.653 2.495 2.685 - 3TET H42 117 1.616 2.767 2.745 - 3TET H43 118 1.509 2.879 2.667 - 3TET H44 119 1.665 2.857 2.598 - 3TET H45 120 1.641 2.731 2.328 - 3TET H46 121 1.814 2.584 2.224 - 3TET H47 122 1.861 2.474 2.780 - 3TET H48 123 1.992 2.324 2.933 - 3TET H49 124 2.039 2.095 2.873 - 3TET H50 125 1.875 2.181 2.480 - 3TET H51 126 2.053 1.917 2.708 - 3TET H52 127 2.045 1.986 2.424 - 3TET H53 128 1.920 1.792 2.588 - 3TET H54 129 1.855 1.917 2.486 - 3TET H55 130 1.805 1.901 2.661 - 3TET H56 131 2.096 2.409 2.515 - 3TET H57 132 2.285 2.308 2.399 - 4TET C67 133 2.227 1.942 2.522 - 4TET O7 134 2.281 1.916 2.630 - 4TET C68 135 2.314 1.913 2.402 - 4TET C69 136 2.279 1.969 2.276 - 4TET C70 137 2.366 1.944 2.160 - 4TET C71 138 2.480 1.861 2.173 - 4TET C72 139 2.552 1.805 2.058 - 4TET C73 140 2.693 1.801 2.049 - 4TET C74 141 2.757 1.726 1.943 - 4TET C75 142 2.686 1.644 1.857 - 4TET O8 143 2.756 1.582 1.762 - 4TET C76 144 2.683 1.500 1.676 - 4TET C77 145 2.547 1.654 1.871 - 4TET C78 146 2.478 1.728 1.971 - 4TET C79 147 2.780 1.889 2.136 - 4TET C80 148 2.908 1.849 2.175 - 4TET C81 149 2.999 1.933 2.234 - 4TET C82 150 2.955 2.060 2.272 - 4TET C83 151 2.823 2.105 2.236 - 4TET C84 152 2.737 2.019 2.166 - 4TET C85 153 2.784 2.248 2.277 - 4TET N4 154 2.658 2.240 2.348 - 4TET C86 155 2.764 2.340 2.154 - 4TET C87 156 2.506 1.809 2.302 - 4TET C88 157 2.425 1.833 2.408 - 4TET H58 158 2.191 2.030 2.256 - 4TET H59 159 2.348 1.997 2.067 - 4TET H60 160 2.865 1.732 1.935 - 4TET H61 161 2.633 1.416 1.723 - 4TET H62 162 2.738 1.464 1.588 - 4TET H63 163 2.600 1.554 1.628 - 4TET H64 164 2.482 1.604 1.799 - 4TET H65 165 2.371 1.726 1.986 - 4TET H66 166 2.938 1.748 2.147 - 4TET H67 167 3.099 1.897 2.258 - 4TET H68 168 3.024 2.135 2.310 - 4TET H69 169 2.639 2.052 2.135 - 4TET H70 170 2.863 2.290 2.339 - 4TET H71 171 2.572 2.243 2.293 - 4TET H72 172 2.855 2.327 2.094 - 4TET H73 173 2.757 2.446 2.184 - 4TET H74 174 2.674 2.316 2.097 - 4TET H75 175 2.586 1.738 2.316 - 4TET H76 176 2.437 1.782 2.504 - 5CAP C89 177 2.160 2.692 2.013 - 5CAP O9 178 2.019 2.645 1.988 - 5CAP H77 179 2.210 2.706 1.917 - 5CAP H78 180 2.216 2.621 2.074 - 5CAP H79 181 2.157 2.787 2.065 - 6CAP C90 182 2.545 2.494 2.698 - 6CAP C91 183 2.484 2.365 2.644 - 6CAP C92 184 2.332 2.393 2.644 - 6CAP C93 185 2.506 2.253 2.743 - 6CAP O10 186 2.518 2.330 2.507 - 6CAP C94 187 2.641 2.286 2.481 - 6CAP O11 188 2.734 2.294 2.556 - 6CAP H80 189 2.514 2.504 2.802 - 6CAP H81 190 2.510 2.581 2.643 - 6CAP H82 191 2.654 2.491 2.708 - 6CAP H83 192 2.279 2.298 2.635 - 6CAP H84 193 2.308 2.465 2.565 - 6CAP H85 194 2.309 2.438 2.741 - 6CAP H86 195 2.438 2.258 2.829 - 6CAP H87 196 2.490 2.157 2.692 - 6CAP H88 197 2.609 2.262 2.776 - 4.33495 4.33495 4.33495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258000.0 - 197 - 1TET C1 1 1.929 2.400 1.694 - 1TET O1 2 2.007 2.422 1.788 - 1TET C2 3 1.788 2.400 1.744 - 1TET C3 4 1.697 2.320 1.674 - 1TET C4 5 1.574 2.300 1.727 - 1TET C5 6 1.529 2.349 1.842 - 1TET C6 7 1.387 2.345 1.874 - 1TET C7 8 1.334 2.322 2.001 - 1TET C8 9 1.190 2.328 2.012 - 1TET C9 10 1.103 2.364 1.909 - 1TET O2 11 0.977 2.368 1.944 - 1TET C10 12 0.889 2.417 1.842 - 1TET C11 13 1.161 2.393 1.782 - 1TET C12 14 1.300 2.383 1.771 - 1TET C13 15 1.417 2.297 2.118 - 1TET C14 16 1.385 2.361 2.241 - 1TET C15 17 1.467 2.332 2.352 - 1TET C16 18 1.561 2.230 2.353 - 1TET C17 19 1.581 2.160 2.235 - 1TET C18 20 1.514 2.200 2.122 - 1TET C19 21 1.685 2.049 2.231 - 1TET N1 22 1.788 2.093 2.146 - 1TET C20 23 1.631 1.911 2.183 - 1TET C21 24 1.618 2.432 1.917 - 1TET C22 25 1.748 2.459 1.866 - 1TET H1 26 1.728 2.272 1.582 - 1TET H2 27 1.505 2.250 1.662 - 1TET H3 28 1.157 2.314 2.114 - 1TET H4 29 0.785 2.422 1.877 - 1TET H5 30 0.891 2.352 1.755 - 1TET H6 31 0.925 2.514 1.806 - 1TET H7 32 1.099 2.417 1.697 - 1TET H8 33 1.343 2.409 1.675 - 1TET H9 34 1.315 2.443 2.249 - 1TET H10 35 1.462 2.381 2.449 - 1TET H11 36 1.623 2.217 2.440 - 1TET H12 37 1.527 2.146 2.028 - 1TET H13 38 1.731 2.031 2.329 - 1TET H14 39 1.765 2.135 2.056 - 1TET H15 40 1.712 1.838 2.182 - 1TET H16 41 1.595 1.920 2.080 - 1TET H17 42 1.549 1.877 2.246 - 1TET H18 43 1.583 2.472 2.011 - 1TET H19 44 1.817 2.518 1.927 - 2TET C23 45 1.916 2.046 2.146 - 2TET O3 46 1.962 1.994 2.242 - 2TET C24 47 1.976 2.023 2.008 - 2TET C25 48 1.925 2.090 1.891 - 2TET C26 49 1.979 2.071 1.763 - 2TET C27 50 2.083 1.979 1.749 - 2TET C28 51 2.131 1.953 1.608 - 2TET C29 52 2.269 1.957 1.579 - 2TET C30 53 2.303 1.948 1.440 - 2TET C31 54 2.208 1.923 1.341 - 2TET O4 55 2.234 1.915 1.201 - 2TET C32 56 2.365 1.948 1.153 - 2TET C33 57 2.080 1.910 1.379 - 2TET C34 58 2.033 1.929 1.508 - 2TET C35 59 2.370 2.011 1.675 - 2TET C36 60 2.489 1.939 1.697 - 2TET C37 61 2.592 1.991 1.774 - 2TET C38 62 2.575 2.113 1.843 - 2TET C39 63 2.454 2.190 1.831 - 2TET C40 64 2.356 2.132 1.739 - 2TET C41 65 2.444 2.322 1.900 - 2TET N2 66 2.331 2.341 1.989 - 2TET C42 67 2.435 2.435 1.799 - 2TET C43 68 2.139 1.913 1.864 - 2TET C44 69 2.096 1.949 1.988 - 2TET H20 70 1.832 2.145 1.897 - 2TET H21 71 1.936 2.127 1.681 - 2TET H22 72 2.408 1.959 1.416 - 2TET H23 73 2.372 1.918 1.047 - 2TET H24 74 2.442 1.893 1.208 - 2TET H25 75 2.387 2.054 1.160 - 2TET H26 76 2.015 1.884 1.296 - 2TET H27 77 1.928 1.923 1.536 - 2TET H28 78 2.514 1.853 1.636 - 2TET H29 79 2.684 1.935 1.788 - 2TET H30 80 2.656 2.153 1.903 - 2TET H31 81 2.272 2.196 1.713 - 2TET H32 82 2.531 2.343 1.962 - 2TET H33 83 2.236 2.336 1.952 - 2TET H34 84 2.532 2.449 1.749 - 2TET H35 85 2.416 2.528 1.854 - 2TET H36 86 2.351 2.414 1.732 - 2TET H37 87 2.227 1.849 1.858 - 2TET H38 88 2.144 1.895 2.071 - 3TET C45 89 2.333 2.338 2.127 - 3TET O5 90 2.443 2.319 2.179 - 3TET C46 91 2.211 2.364 2.200 - 3TET C47 92 2.082 2.350 2.139 - 3TET C48 93 1.965 2.375 2.205 - 3TET C49 94 1.972 2.420 2.336 - 3TET C50 95 1.853 2.479 2.402 - 3TET C51 96 1.821 2.453 2.538 - 3TET C52 97 1.706 2.508 2.595 - 3TET C53 98 1.632 2.604 2.523 - 3TET O6 99 1.531 2.690 2.566 - 3TET C54 100 1.487 2.666 2.700 - 3TET C55 101 1.658 2.623 2.386 - 3TET C56 102 1.770 2.561 2.326 - 3TET C57 103 1.891 2.353 2.620 - 3TET C58 104 1.926 2.396 2.751 - 3TET C59 105 1.990 2.311 2.840 - 3TET C60 106 2.018 2.181 2.797 - 3TET C61 107 1.987 2.134 2.671 - 3TET C62 108 1.927 2.226 2.578 - 3TET C63 109 2.019 1.994 2.626 - 3TET N3 110 2.108 1.994 2.514 - 3TET C64 111 1.894 1.916 2.590 - 3TET C65 112 2.094 2.424 2.401 - 3TET C66 113 2.213 2.388 2.335 - 3TET H39 114 2.086 2.319 2.034 - 3TET H40 115 1.867 2.353 2.165 - 3TET H41 116 1.682 2.474 2.696 - 3TET H42 117 1.563 2.674 2.777 - 3TET H43 118 1.431 2.573 2.716 - 3TET H44 119 1.412 2.742 2.727 - 3TET H45 120 1.595 2.688 2.327 - 3TET H46 121 1.799 2.569 2.222 - 3TET H47 122 1.893 2.489 2.795 - 3TET H48 123 2.011 2.348 2.940 - 3TET H49 124 2.078 2.122 2.866 - 3TET H50 125 1.908 2.199 2.476 - 3TET H51 126 2.068 1.938 2.706 - 3TET H52 127 2.079 1.966 2.421 - 3TET H53 128 1.813 1.923 2.664 - 3TET H54 129 1.915 1.811 2.570 - 3TET H55 130 1.859 1.959 2.495 - 3TET H56 131 2.102 2.463 2.502 - 3TET H57 132 2.309 2.394 2.385 - 4TET C67 133 2.246 1.980 2.539 - 4TET O7 134 2.287 1.959 2.654 - 4TET C68 135 2.329 1.939 2.421 - 4TET C69 136 2.305 1.988 2.290 - 4TET C70 137 2.380 1.954 2.177 - 4TET C71 138 2.488 1.867 2.196 - 4TET C72 139 2.566 1.807 2.086 - 4TET C73 140 2.709 1.811 2.078 - 4TET C74 141 2.773 1.732 1.978 - 4TET C75 142 2.708 1.657 1.885 - 4TET O8 143 2.787 1.582 1.795 - 4TET C76 144 2.723 1.499 1.697 - 4TET C77 145 2.567 1.662 1.883 - 4TET C78 146 2.502 1.731 1.991 - 4TET C79 147 2.783 1.901 2.175 - 4TET C80 148 2.898 1.850 2.240 - 4TET C81 149 2.985 1.935 2.311 - 4TET C82 150 2.955 2.067 2.319 - 4TET C83 151 2.832 2.116 2.276 - 4TET C84 152 2.750 2.028 2.204 - 4TET C85 153 2.791 2.258 2.289 - 4TET N4 154 2.668 2.282 2.358 - 4TET C86 155 2.794 2.322 2.148 - 4TET C87 156 2.521 1.820 2.322 - 4TET C88 157 2.439 1.850 2.432 - 4TET H58 158 2.230 2.066 2.274 - 4TET H59 159 2.367 1.994 2.078 - 4TET H60 160 2.881 1.733 1.983 - 4TET H61 161 2.798 1.461 1.627 - 4TET H62 162 2.653 1.562 1.641 - 4TET H63 163 2.673 1.411 1.739 - 4TET H64 164 2.512 1.614 1.803 - 4TET H65 165 2.394 1.729 1.984 - 4TET H66 166 2.923 1.747 2.220 - 4TET H67 167 3.076 1.896 2.353 - 4TET H68 168 3.029 2.138 2.353 - 4TET H69 169 2.657 2.066 2.161 - 4TET H70 170 2.873 2.307 2.342 - 4TET H71 171 2.585 2.295 2.300 - 4TET H72 172 2.879 2.284 2.093 - 4TET H73 173 2.805 2.430 2.156 - 4TET H74 174 2.700 2.294 2.099 - 4TET H75 175 2.604 1.752 2.346 - 4TET H76 176 2.468 1.818 2.531 - 5CAP C89 177 2.094 2.349 1.531 - 5CAP O9 178 1.958 2.375 1.564 - 5CAP H77 179 2.171 2.407 1.585 - 5CAP H78 180 2.110 2.374 1.426 - 5CAP H79 181 2.116 2.244 1.550 - 6CAP C90 182 2.557 2.443 2.755 - 6CAP C91 183 2.490 2.331 2.668 - 6CAP C92 184 2.335 2.342 2.685 - 6CAP C93 185 2.527 2.189 2.719 - 6CAP O10 186 2.532 2.344 2.529 - 6CAP C94 187 2.655 2.300 2.494 - 6CAP O11 188 2.750 2.290 2.566 - 6CAP H80 189 2.523 2.449 2.859 - 6CAP H81 190 2.546 2.540 2.707 - 6CAP H82 191 2.665 2.430 2.774 - 6CAP H83 192 2.301 2.425 2.622 - 6CAP H84 193 2.306 2.344 2.789 - 6CAP H85 194 2.288 2.254 2.642 - 6CAP H86 195 2.515 2.108 2.645 - 6CAP H87 196 2.631 2.193 2.754 - 6CAP H88 197 2.460 2.162 2.801 - 4.34441 4.34441 4.34441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280000.0 - 197 - 1TET C1 1 1.978 2.513 1.890 - 1TET O1 2 2.071 2.445 1.837 - 1TET C2 3 1.837 2.474 1.862 - 1TET C3 4 1.795 2.363 1.779 - 1TET C4 5 1.666 2.332 1.774 - 1TET C5 6 1.569 2.396 1.858 - 1TET C6 7 1.427 2.358 1.857 - 1TET C7 8 1.352 2.316 1.967 - 1TET C8 9 1.218 2.283 1.951 - 1TET C9 10 1.150 2.296 1.829 - 1TET O2 11 1.012 2.274 1.840 - 1TET C10 12 0.940 2.276 1.718 - 1TET C11 13 1.227 2.343 1.720 - 1TET C12 14 1.363 2.373 1.735 - 1TET C13 15 1.412 2.294 2.098 - 1TET C14 16 1.373 2.377 2.204 - 1TET C15 17 1.429 2.354 2.326 - 1TET C16 18 1.531 2.257 2.343 - 1TET C17 19 1.575 2.182 2.233 - 1TET C18 20 1.514 2.203 2.108 - 1TET C19 21 1.684 2.078 2.250 - 1TET N1 22 1.756 2.054 2.126 - 1TET C20 23 1.627 1.936 2.289 - 1TET C21 24 1.604 2.501 1.946 - 1TET C22 25 1.743 2.541 1.943 - 1TET H1 26 1.863 2.306 1.716 - 1TET H2 27 1.637 2.264 1.695 - 1TET H3 28 1.162 2.256 2.040 - 1TET H4 29 0.840 2.236 1.737 - 1TET H5 30 0.991 2.220 1.638 - 1TET H6 31 0.930 2.380 1.686 - 1TET H7 32 1.179 2.353 1.623 - 1TET H8 33 1.422 2.394 1.647 - 1TET H9 34 1.310 2.462 2.186 - 1TET H10 35 1.400 2.412 2.413 - 1TET H11 36 1.575 2.253 2.442 - 1TET H12 37 1.540 2.140 2.024 - 1TET H13 38 1.764 2.112 2.317 - 1TET H14 39 1.710 2.079 2.039 - 1TET H15 40 1.587 1.940 2.392 - 1TET H16 41 1.710 1.865 2.289 - 1TET H17 42 1.543 1.907 2.226 - 1TET H18 43 1.529 2.547 2.009 - 1TET H19 44 1.767 2.616 2.017 - 2TET C23 45 1.878 1.990 2.119 - 2TET O3 46 1.934 1.955 2.220 - 2TET C24 47 1.937 1.983 1.988 - 2TET C25 48 1.884 2.041 1.872 - 2TET C26 49 1.929 2.015 1.745 - 2TET C27 50 2.046 1.941 1.727 - 2TET C28 51 2.098 1.934 1.588 - 2TET C29 52 2.236 1.961 1.553 - 2TET C30 53 2.266 1.967 1.419 - 2TET C31 54 2.177 1.933 1.318 - 2TET O4 55 2.201 1.935 1.182 - 2TET C32 56 2.340 1.908 1.146 - 2TET C33 57 2.044 1.905 1.347 - 2TET C34 58 2.011 1.905 1.485 - 2TET C35 59 2.335 2.005 1.651 - 2TET C36 60 2.455 1.937 1.653 - 2TET C37 61 2.566 1.980 1.725 - 2TET C38 62 2.546 2.103 1.797 - 2TET C39 63 2.426 2.173 1.797 - 2TET C40 64 2.322 2.127 1.718 - 2TET C41 65 2.413 2.303 1.870 - 2TET N2 66 2.299 2.297 1.955 - 2TET C42 67 2.400 2.425 1.766 - 2TET C43 68 2.111 1.889 1.845 - 2TET C44 69 2.058 1.905 1.974 - 2TET H20 70 1.797 2.106 1.879 - 2TET H21 71 1.884 2.063 1.659 - 2TET H22 72 2.363 2.001 1.385 - 2TET H23 73 2.396 1.842 1.213 - 2TET H24 74 2.402 1.998 1.139 - 2TET H25 75 2.331 1.864 1.046 - 2TET H26 76 1.968 1.899 1.269 - 2TET H27 77 1.910 1.891 1.525 - 2TET H28 78 2.473 1.847 1.596 - 2TET H29 79 2.660 1.930 1.711 - 2TET H30 80 2.631 2.147 1.847 - 2TET H31 81 2.229 2.184 1.716 - 2TET H32 82 2.505 2.326 1.926 - 2TET H33 83 2.217 2.346 1.919 - 2TET H34 84 2.309 2.412 1.707 - 2TET H35 85 2.489 2.424 1.704 - 2TET H36 86 2.392 2.521 1.820 - 2TET H37 87 2.208 1.841 1.842 - 2TET H38 88 2.098 1.853 2.061 - 3TET C45 89 2.303 2.286 2.090 - 3TET O5 90 2.409 2.258 2.145 - 3TET C46 91 2.190 2.325 2.172 - 3TET C47 92 2.063 2.302 2.123 - 3TET C48 93 1.951 2.351 2.196 - 3TET C49 94 1.968 2.415 2.321 - 3TET C50 95 1.849 2.470 2.391 - 3TET C51 96 1.831 2.445 2.525 - 3TET C52 97 1.723 2.500 2.589 - 3TET C53 98 1.631 2.584 2.521 - 3TET O6 99 1.528 2.644 2.583 - 3TET C54 100 1.535 2.664 2.720 - 3TET C55 101 1.649 2.612 2.388 - 3TET C56 102 1.760 2.549 2.321 - 3TET C57 103 1.910 2.351 2.604 - 3TET C58 104 1.978 2.399 2.719 - 3TET C59 105 2.045 2.313 2.809 - 3TET C60 106 2.050 2.174 2.775 - 3TET C61 107 1.994 2.126 2.652 - 3TET C62 108 1.924 2.216 2.571 - 3TET C63 109 1.996 1.979 2.618 - 3TET N3 110 2.089 1.971 2.502 - 3TET C64 111 1.860 1.925 2.570 - 3TET C65 112 2.097 2.442 2.367 - 3TET C66 113 2.207 2.395 2.292 - 3TET H39 114 2.050 2.252 2.028 - 3TET H40 115 1.853 2.325 2.155 - 3TET H41 116 1.707 2.466 2.691 - 3TET H42 117 1.484 2.757 2.750 - 3TET H43 118 1.635 2.683 2.758 - 3TET H44 119 1.495 2.587 2.787 - 3TET H45 120 1.578 2.678 2.339 - 3TET H46 121 1.781 2.553 2.215 - 3TET H47 122 1.979 2.506 2.740 - 3TET H48 123 2.090 2.347 2.901 - 3TET H49 124 2.113 2.103 2.826 - 3TET H50 125 1.876 2.184 2.479 - 3TET H51 126 2.023 1.917 2.703 - 3TET H52 127 2.052 1.972 2.408 - 3TET H53 128 1.860 1.816 2.565 - 3TET H54 129 1.822 1.961 2.473 - 3TET H55 130 1.792 1.951 2.651 - 3TET H56 131 2.114 2.497 2.459 - 3TET H57 132 2.305 2.402 2.337 - 4TET C67 133 2.214 1.917 2.524 - 4TET O7 134 2.252 1.899 2.637 - 4TET C68 135 2.301 1.902 2.407 - 4TET C69 136 2.279 1.963 2.284 - 4TET C70 137 2.358 1.930 2.168 - 4TET C71 138 2.461 1.841 2.182 - 4TET C72 139 2.538 1.793 2.071 - 4TET C73 140 2.675 1.798 2.064 - 4TET C74 141 2.742 1.716 1.971 - 4TET C75 142 2.679 1.623 1.889 - 4TET O8 143 2.734 1.534 1.804 - 4TET C76 144 2.876 1.516 1.788 - 4TET C77 145 2.538 1.624 1.890 - 4TET C78 146 2.471 1.710 1.980 - 4TET C79 147 2.764 1.881 2.148 - 4TET C80 148 2.874 1.828 2.218 - 4TET C81 149 2.957 1.902 2.300 - 4TET C82 150 2.930 2.040 2.312 - 4TET C83 151 2.827 2.100 2.236 - 4TET C84 152 2.738 2.018 2.162 - 4TET C85 153 2.815 2.245 2.257 - 4TET N4 154 2.696 2.255 2.340 - 4TET C86 155 2.784 2.325 2.136 - 4TET C87 156 2.490 1.787 2.300 - 4TET C88 157 2.413 1.813 2.415 - 4TET H58 158 2.206 2.042 2.272 - 4TET H59 159 2.346 1.978 2.071 - 4TET H60 160 2.850 1.723 1.966 - 4TET H61 161 2.919 1.613 1.764 - 4TET H62 162 2.900 1.453 1.702 - 4TET H63 163 2.926 1.479 1.878 - 4TET H64 164 2.481 1.561 1.822 - 4TET H65 165 2.363 1.692 1.976 - 4TET H66 166 2.897 1.721 2.223 - 4TET H67 167 3.033 1.858 2.365 - 4TET H68 168 2.991 2.104 2.374 - 4TET H69 169 2.648 2.061 2.119 - 4TET H70 170 2.902 2.282 2.311 - 4TET H71 171 2.610 2.229 2.291 - 4TET H72 172 2.851 2.302 2.052 - 4TET H73 173 2.792 2.432 2.158 - 4TET H74 174 2.686 2.298 2.094 - 4TET H75 175 2.575 1.718 2.302 - 4TET H76 176 2.422 1.760 2.509 - 5CAP C89 177 2.135 2.668 1.986 - 5CAP O9 178 1.998 2.617 1.970 - 5CAP H77 179 2.140 2.759 2.046 - 5CAP H78 180 2.181 2.683 1.888 - 5CAP H79 181 2.198 2.594 2.037 - 6CAP C90 182 2.515 2.506 2.637 - 6CAP C91 183 2.513 2.351 2.640 - 6CAP C92 184 2.369 2.306 2.659 - 6CAP C93 185 2.587 2.302 2.760 - 6CAP O10 186 2.552 2.310 2.511 - 6CAP C94 187 2.680 2.301 2.469 - 6CAP O11 188 2.776 2.331 2.536 - 6CAP H80 189 2.454 2.542 2.554 - 6CAP H81 190 2.617 2.545 2.638 - 6CAP H82 191 2.473 2.552 2.728 - 6CAP H83 192 2.320 2.358 2.741 - 6CAP H84 193 2.363 2.197 2.670 - 6CAP H85 194 2.308 2.325 2.569 - 6CAP H86 195 2.516 2.297 2.845 - 6CAP H87 196 2.620 2.198 2.745 - 6CAP H88 197 2.669 2.369 2.788 - 4.33886 4.33886 4.33886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282000.0 - 197 - 1TET C1 1 1.969 2.379 1.730 - 1TET O1 2 2.062 2.399 1.810 - 1TET C2 3 1.828 2.377 1.774 - 1TET C3 4 1.732 2.302 1.700 - 1TET C4 5 1.597 2.300 1.736 - 1TET C5 6 1.551 2.354 1.855 - 1TET C6 7 1.411 2.363 1.898 - 1TET C7 8 1.355 2.333 2.029 - 1TET C8 9 1.219 2.354 2.044 - 1TET C9 10 1.134 2.404 1.938 - 1TET O2 11 1.004 2.428 1.976 - 1TET C10 12 0.914 2.464 1.875 - 1TET C11 13 1.194 2.440 1.822 - 1TET C12 14 1.328 2.411 1.796 - 1TET C13 15 1.434 2.289 2.144 - 1TET C14 16 1.400 2.342 2.271 - 1TET C15 17 1.481 2.318 2.384 - 1TET C16 18 1.586 2.232 2.368 - 1TET C17 19 1.608 2.162 2.251 - 1TET C18 20 1.529 2.192 2.140 - 1TET C19 21 1.713 2.050 2.245 - 1TET N1 22 1.796 2.057 2.133 - 1TET C20 23 1.645 1.912 2.251 - 1TET C21 24 1.645 2.425 1.933 - 1TET C22 25 1.781 2.428 1.897 - 1TET H1 26 1.751 2.253 1.606 - 1TET H2 27 1.524 2.257 1.667 - 1TET H3 28 1.170 2.339 2.141 - 1TET H4 29 0.948 2.564 1.847 - 1TET H5 30 0.811 2.476 1.912 - 1TET H6 31 0.907 2.393 1.792 - 1TET H7 32 1.135 2.496 1.750 - 1TET H8 33 1.372 2.448 1.704 - 1TET H9 34 1.312 2.405 2.282 - 1TET H10 35 1.460 2.360 2.482 - 1TET H11 36 1.651 2.203 2.450 - 1TET H12 37 1.555 2.139 2.049 - 1TET H13 38 1.778 2.068 2.331 - 1TET H14 39 1.744 2.099 2.056 - 1TET H15 40 1.719 1.831 2.250 - 1TET H16 41 1.579 1.899 2.165 - 1TET H17 42 1.585 1.907 2.343 - 1TET H18 43 1.622 2.467 2.031 - 1TET H19 44 1.849 2.487 1.959 - 2TET C23 45 1.916 1.995 2.116 - 2TET O3 46 1.981 1.960 2.210 - 2TET C24 47 1.979 1.988 1.981 - 2TET C25 48 1.923 2.053 1.868 - 2TET C26 49 1.974 2.038 1.741 - 2TET C27 50 2.096 1.973 1.721 - 2TET C28 51 2.151 1.963 1.581 - 2TET C29 52 2.278 1.996 1.548 - 2TET C30 53 2.315 1.977 1.414 - 2TET C31 54 2.233 1.930 1.313 - 2TET O4 55 2.289 1.915 1.188 - 2TET C32 56 2.218 1.843 1.091 - 2TET C33 57 2.104 1.892 1.349 - 2TET C34 58 2.063 1.908 1.481 - 2TET C35 59 2.378 2.030 1.643 - 2TET C36 60 2.497 1.958 1.651 - 2TET C37 61 2.601 1.994 1.745 - 2TET C38 62 2.587 2.103 1.828 - 2TET C39 63 2.467 2.175 1.821 - 2TET C40 64 2.361 2.135 1.733 - 2TET C41 65 2.445 2.293 1.917 - 2TET N2 66 2.321 2.282 1.990 - 2TET C42 67 2.429 2.431 1.851 - 2TET C43 68 2.152 1.910 1.834 - 2TET C44 69 2.097 1.923 1.961 - 2TET H20 70 1.828 2.104 1.876 - 2TET H21 71 1.918 2.081 1.658 - 2TET H22 72 2.413 2.020 1.388 - 2TET H23 73 2.126 1.894 1.060 - 2TET H24 74 2.192 1.744 1.129 - 2TET H25 75 2.280 1.830 1.002 - 2TET H26 76 2.030 1.850 1.281 - 2TET H27 77 1.963 1.873 1.508 - 2TET H28 78 2.503 1.864 1.596 - 2TET H29 79 2.694 1.939 1.752 - 2TET H30 80 2.670 2.131 1.891 - 2TET H31 81 2.265 2.187 1.730 - 2TET H32 82 2.530 2.295 1.986 - 2TET H33 83 2.236 2.279 1.934 - 2TET H34 84 2.340 2.429 1.787 - 2TET H35 85 2.521 2.447 1.793 - 2TET H36 86 2.418 2.507 1.929 - 2TET H37 87 2.249 1.862 1.820 - 2TET H38 88 2.151 1.872 2.041 - 3TET C45 89 2.314 2.290 2.129 - 3TET O5 90 2.423 2.278 2.193 - 3TET C46 91 2.192 2.311 2.203 - 3TET C47 92 2.065 2.305 2.135 - 3TET C48 93 1.949 2.345 2.211 - 3TET C49 94 1.961 2.409 2.334 - 3TET C50 95 1.837 2.455 2.402 - 3TET C51 96 1.807 2.442 2.542 - 3TET C52 97 1.701 2.517 2.588 - 3TET C53 98 1.626 2.609 2.519 - 3TET O6 99 1.524 2.671 2.582 - 3TET C54 100 1.425 2.737 2.502 - 3TET C55 101 1.654 2.622 2.385 - 3TET C56 102 1.754 2.541 2.324 - 3TET C57 103 1.874 2.342 2.632 - 3TET C58 104 1.921 2.377 2.756 - 3TET C59 105 1.988 2.290 2.841 - 3TET C60 106 2.016 2.160 2.798 - 3TET C61 107 1.984 2.120 2.673 - 3TET C62 108 1.906 2.209 2.585 - 3TET C63 109 2.018 1.981 2.618 - 3TET N3 110 2.112 1.998 2.511 - 3TET C64 111 1.895 1.898 2.584 - 3TET C65 112 2.087 2.420 2.395 - 3TET C66 113 2.199 2.364 2.334 - 3TET H39 114 2.056 2.267 2.034 - 3TET H40 115 1.849 2.322 2.173 - 3TET H41 116 1.676 2.502 2.692 - 3TET H42 117 1.343 2.775 2.565 - 3TET H43 118 1.389 2.676 2.419 - 3TET H44 119 1.475 2.827 2.467 - 3TET H45 120 1.600 2.690 2.319 - 3TET H46 121 1.776 2.548 2.218 - 3TET H47 122 1.911 2.475 2.802 - 3TET H48 123 2.032 2.324 2.934 - 3TET H49 124 2.064 2.086 2.862 - 3TET H50 125 1.866 2.174 2.491 - 3TET H51 126 2.063 1.922 2.698 - 3TET H52 127 2.085 2.016 2.414 - 3TET H53 128 1.841 1.880 2.678 - 3TET H54 129 1.926 1.805 2.536 - 3TET H55 130 1.821 1.949 2.521 - 3TET H56 131 2.102 2.461 2.494 - 3TET H57 132 2.289 2.368 2.393 - 4TET C67 133 2.243 1.954 2.529 - 4TET O7 134 2.285 1.920 2.637 - 4TET C68 135 2.332 1.943 2.417 - 4TET C69 136 2.303 1.979 2.285 - 4TET C70 137 2.382 1.944 2.177 - 4TET C71 138 2.504 1.879 2.192 - 4TET C72 139 2.580 1.828 2.078 - 4TET C73 140 2.723 1.843 2.067 - 4TET C74 141 2.793 1.768 1.973 - 4TET C75 142 2.725 1.697 1.877 - 4TET O8 143 2.804 1.642 1.778 - 4TET C76 144 2.750 1.569 1.665 - 4TET C77 145 2.584 1.698 1.872 - 4TET C78 146 2.507 1.766 1.975 - 4TET C79 147 2.793 1.931 2.157 - 4TET C80 148 2.897 1.873 2.230 - 4TET C81 149 2.961 1.948 2.327 - 4TET C82 150 2.926 2.081 2.360 - 4TET C83 151 2.828 2.140 2.283 - 4TET C84 152 2.761 2.061 2.179 - 4TET C85 153 2.792 2.287 2.310 - 4TET N4 154 2.661 2.289 2.375 - 4TET C86 155 2.799 2.378 2.183 - 4TET C87 156 2.537 1.847 2.321 - 4TET C88 157 2.456 1.875 2.432 - 4TET H58 158 2.212 2.035 2.265 - 4TET H59 159 2.352 1.967 2.075 - 4TET H60 160 2.902 1.770 1.975 - 4TET H61 161 2.685 1.487 1.694 - 4TET H62 162 2.840 1.536 1.613 - 4TET H63 163 2.693 1.634 1.598 - 4TET H64 164 2.535 1.654 1.785 - 4TET H65 165 2.399 1.762 1.966 - 4TET H66 166 2.918 1.768 2.212 - 4TET H67 167 3.029 1.886 2.384 - 4TET H68 168 2.966 2.127 2.450 - 4TET H69 169 2.673 2.092 2.125 - 4TET H70 170 2.862 2.326 2.386 - 4TET H71 171 2.578 2.267 2.321 - 4TET H72 172 2.729 2.360 2.101 - 4TET H73 173 2.898 2.370 2.139 - 4TET H74 174 2.786 2.481 2.219 - 4TET H75 175 2.621 1.779 2.327 - 4TET H76 176 2.473 1.825 2.526 - 5CAP C89 177 2.118 2.375 1.543 - 5CAP O9 178 1.988 2.361 1.600 - 5CAP H77 179 2.124 2.458 1.472 - 5CAP H78 180 2.127 2.291 1.474 - 5CAP H79 181 2.204 2.387 1.610 - 6CAP C90 182 2.534 2.434 2.769 - 6CAP C91 183 2.475 2.316 2.695 - 6CAP C92 184 2.322 2.330 2.697 - 6CAP C93 185 2.521 2.190 2.770 - 6CAP O10 186 2.516 2.292 2.555 - 6CAP C94 187 2.645 2.294 2.518 - 6CAP O11 188 2.742 2.303 2.594 - 6CAP H80 189 2.635 2.409 2.803 - 6CAP H81 190 2.471 2.455 2.855 - 6CAP H82 191 2.528 2.523 2.705 - 6CAP H83 192 2.266 2.247 2.654 - 6CAP H84 193 2.281 2.425 2.662 - 6CAP H85 194 2.289 2.321 2.801 - 6CAP H86 195 2.627 2.176 2.747 - 6CAP H87 196 2.508 2.204 2.877 - 6CAP H88 197 2.461 2.105 2.737 - 4.32851 4.32851 4.32851 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286000.0 - 197 - 1TET C1 1 1.988 2.538 1.884 - 1TET O1 2 2.068 2.483 1.805 - 1TET C2 3 1.849 2.502 1.873 - 1TET C3 4 1.810 2.397 1.789 - 1TET C4 5 1.677 2.358 1.782 - 1TET C5 6 1.578 2.416 1.865 - 1TET C6 7 1.440 2.374 1.863 - 1TET C7 8 1.363 2.329 1.972 - 1TET C8 9 1.231 2.297 1.951 - 1TET C9 10 1.168 2.305 1.826 - 1TET O2 11 1.032 2.269 1.824 - 1TET C10 12 0.944 2.321 1.724 - 1TET C11 13 1.250 2.349 1.721 - 1TET C12 14 1.382 2.392 1.735 - 1TET C13 15 1.428 2.310 2.104 - 1TET C14 16 1.380 2.377 2.215 - 1TET C15 17 1.429 2.333 2.340 - 1TET C16 18 1.528 2.236 2.352 - 1TET C17 19 1.581 2.173 2.239 - 1TET C18 20 1.531 2.212 2.115 - 1TET C19 21 1.683 2.058 2.258 - 1TET N1 22 1.761 2.024 2.138 - 1TET C20 23 1.604 1.938 2.298 - 1TET C21 24 1.618 2.519 1.948 - 1TET C22 25 1.747 2.560 1.951 - 1TET H1 26 1.878 2.345 1.721 - 1TET H2 27 1.647 2.281 1.713 - 1TET H3 28 1.176 2.258 2.037 - 1TET H4 29 0.960 2.429 1.711 - 1TET H5 30 0.838 2.302 1.742 - 1TET H6 31 0.969 2.272 1.629 - 1TET H7 32 1.209 2.364 1.622 - 1TET H8 33 1.442 2.423 1.651 - 1TET H9 34 1.301 2.450 2.197 - 1TET H10 35 1.391 2.381 2.430 - 1TET H11 36 1.555 2.221 2.456 - 1TET H12 37 1.564 2.157 2.027 - 1TET H13 38 1.746 2.097 2.340 - 1TET H14 39 1.706 2.026 2.052 - 1TET H15 40 1.568 1.951 2.401 - 1TET H16 41 1.670 1.851 2.304 - 1TET H17 42 1.518 1.925 2.233 - 1TET H18 43 1.543 2.560 2.014 - 1TET H19 44 1.769 2.645 2.016 - 2TET C23 45 1.897 1.997 2.129 - 2TET O3 46 1.979 2.006 2.221 - 2TET C24 47 1.956 1.982 1.995 - 2TET C25 48 1.883 2.024 1.878 - 2TET C26 49 1.935 2.013 1.755 - 2TET C27 50 2.061 1.963 1.738 - 2TET C28 51 2.121 1.936 1.605 - 2TET C29 52 2.259 1.939 1.566 - 2TET C30 53 2.297 1.900 1.436 - 2TET C31 54 2.201 1.866 1.343 - 2TET O4 55 2.248 1.827 1.221 - 2TET C32 56 2.158 1.832 1.108 - 2TET C33 57 2.067 1.864 1.377 - 2TET C34 58 2.026 1.898 1.509 - 2TET C35 59 2.363 1.994 1.658 - 2TET C36 60 2.480 1.918 1.682 - 2TET C37 61 2.571 1.974 1.763 - 2TET C38 62 2.549 2.095 1.830 - 2TET C39 63 2.431 2.172 1.808 - 2TET C40 64 2.336 2.120 1.719 - 2TET C41 65 2.432 2.311 1.877 - 2TET N2 66 2.318 2.312 1.972 - 2TET C42 67 2.425 2.428 1.778 - 2TET C43 68 2.137 1.920 1.854 - 2TET C44 69 2.087 1.929 1.979 - 2TET H20 70 1.787 2.072 1.892 - 2TET H21 71 1.873 2.047 1.673 - 2TET H22 72 2.402 1.903 1.407 - 2TET H23 73 2.218 1.856 1.021 - 2TET H24 74 2.083 1.912 1.121 - 2TET H25 75 2.101 1.740 1.089 - 2TET H26 76 1.992 1.842 1.301 - 2TET H27 77 1.921 1.889 1.532 - 2TET H28 78 2.485 1.824 1.627 - 2TET H29 79 2.666 1.928 1.785 - 2TET H30 80 2.631 2.131 1.892 - 2TET H31 81 2.243 2.168 1.687 - 2TET H32 82 2.520 2.327 1.940 - 2TET H33 83 2.228 2.341 1.936 - 2TET H34 84 2.339 2.412 1.714 - 2TET H35 85 2.522 2.415 1.728 - 2TET H36 86 2.429 2.519 1.838 - 2TET H37 87 2.236 1.877 1.847 - 2TET H38 88 2.144 1.903 2.067 - 3TET C45 89 2.324 2.298 2.108 - 3TET O5 90 2.434 2.279 2.164 - 3TET C46 91 2.204 2.326 2.183 - 3TET C47 92 2.076 2.307 2.123 - 3TET C48 93 1.962 2.338 2.195 - 3TET C49 94 1.974 2.393 2.325 - 3TET C50 95 1.851 2.453 2.390 - 3TET C51 96 1.807 2.425 2.524 - 3TET C52 97 1.691 2.488 2.575 - 3TET C53 98 1.616 2.577 2.498 - 3TET O6 99 1.509 2.638 2.562 - 3TET C54 100 1.410 2.696 2.478 - 3TET C55 101 1.659 2.603 2.368 - 3TET C56 102 1.778 2.545 2.317 - 3TET C57 103 1.885 2.340 2.622 - 3TET C58 104 1.918 2.376 2.755 - 3TET C59 105 1.989 2.290 2.834 - 3TET C60 106 2.025 2.164 2.796 - 3TET C61 107 1.987 2.121 2.670 - 3TET C62 108 1.926 2.208 2.588 - 3TET C63 109 2.012 1.975 2.622 - 3TET N3 110 2.117 1.982 2.518 - 3TET C64 111 1.901 1.891 2.571 - 3TET C65 112 2.099 2.403 2.385 - 3TET C66 113 2.214 2.363 2.319 - 3TET H39 114 2.062 2.266 2.023 - 3TET H40 115 1.862 2.319 2.158 - 3TET H41 116 1.665 2.475 2.680 - 3TET H42 117 1.424 2.668 2.372 - 3TET H43 118 1.431 2.802 2.472 - 3TET H44 119 1.309 2.673 2.516 - 3TET H45 120 1.611 2.677 2.305 - 3TET H46 121 1.820 2.576 2.222 - 3TET H47 122 1.908 2.481 2.779 - 3TET H48 123 2.013 2.326 2.934 - 3TET H49 124 2.089 2.097 2.851 - 3TET H50 125 1.901 2.175 2.488 - 3TET H51 126 2.043 1.926 2.716 - 3TET H52 127 2.086 1.982 2.421 - 3TET H53 128 1.930 1.789 2.543 - 3TET H54 129 1.854 1.944 2.488 - 3TET H55 130 1.820 1.883 2.643 - 3TET H56 131 2.113 2.450 2.482 - 3TET H57 132 2.312 2.362 2.366 - 4TET C67 133 2.251 1.961 2.541 - 4TET O7 134 2.286 1.954 2.657 - 4TET C68 135 2.345 1.938 2.429 - 4TET C69 136 2.311 1.964 2.296 - 4TET C70 137 2.388 1.913 2.183 - 4TET C71 138 2.509 1.846 2.212 - 4TET C72 139 2.587 1.793 2.098 - 4TET C73 140 2.721 1.820 2.074 - 4TET C74 141 2.788 1.758 1.969 - 4TET C75 142 2.720 1.681 1.877 - 4TET O8 143 2.798 1.634 1.776 - 4TET C76 144 2.724 1.582 1.658 - 4TET C77 145 2.588 1.657 1.895 - 4TET C78 146 2.519 1.714 2.001 - 4TET C79 147 2.801 1.914 2.156 - 4TET C80 148 2.926 1.878 2.210 - 4TET C81 149 3.001 1.975 2.282 - 4TET C82 150 2.947 2.108 2.294 - 4TET C83 151 2.824 2.142 2.237 - 4TET C84 152 2.754 2.045 2.171 - 4TET C85 153 2.771 2.276 2.259 - 4TET N4 154 2.653 2.262 2.334 - 4TET C86 155 2.748 2.347 2.122 - 4TET C87 156 2.546 1.827 2.345 - 4TET C88 157 2.468 1.873 2.454 - 4TET H58 158 2.225 2.028 2.278 - 4TET H59 159 2.349 1.934 2.085 - 4TET H60 160 2.892 1.779 1.948 - 4TET H61 161 2.697 1.477 1.675 - 4TET H62 162 2.789 1.575 1.570 - 4TET H63 163 2.638 1.641 1.625 - 4TET H64 164 2.524 1.605 1.825 - 4TET H65 165 2.413 1.693 2.013 - 4TET H66 166 2.967 1.779 2.197 - 4TET H67 167 3.095 1.937 2.323 - 4TET H68 168 3.008 2.176 2.352 - 4TET H69 169 2.656 2.079 2.137 - 4TET H70 170 2.838 2.341 2.317 - 4TET H71 171 2.565 2.247 2.285 - 4TET H72 172 2.841 2.392 2.088 - 4TET H73 173 2.677 2.430 2.137 - 4TET H74 174 2.712 2.285 2.040 - 4TET H75 175 2.651 1.800 2.354 - 4TET H76 176 2.504 1.857 2.555 - 5CAP C89 177 2.162 2.665 1.984 - 5CAP O9 178 2.023 2.626 1.981 - 5CAP H77 179 2.167 2.766 2.026 - 5CAP H78 180 2.202 2.678 1.883 - 5CAP H79 181 2.214 2.593 2.047 - 6CAP C90 182 2.359 2.300 2.696 - 6CAP C91 183 2.515 2.286 2.674 - 6CAP C92 184 2.572 2.167 2.753 - 6CAP C93 185 2.576 2.414 2.729 - 6CAP O10 186 2.526 2.273 2.527 - 6CAP C94 187 2.651 2.274 2.475 - 6CAP O11 188 2.756 2.285 2.536 - 6CAP H80 189 2.342 2.317 2.803 - 6CAP H81 190 2.304 2.211 2.662 - 6CAP H82 191 2.323 2.383 2.634 - 6CAP H83 192 2.677 2.150 2.726 - 6CAP H84 193 2.520 2.072 2.737 - 6CAP H85 194 2.569 2.184 2.861 - 6CAP H86 195 2.531 2.440 2.826 - 6CAP H87 196 2.684 2.414 2.748 - 6CAP H88 197 2.552 2.499 2.665 - 4.33053 4.33053 4.33053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 0.0 - 197 - 1TET C1 1 1.927 2.342 1.690 - 1TET O1 2 2.031 2.361 1.753 - 1TET C2 3 1.793 2.354 1.760 - 1TET C3 4 1.677 2.304 1.697 - 1TET C4 5 1.550 2.327 1.749 - 1TET C5 6 1.538 2.386 1.877 - 1TET C6 7 1.405 2.422 1.924 - 1TET C7 8 1.355 2.376 2.052 - 1TET C8 9 1.221 2.413 2.090 - 1TET C9 10 1.142 2.500 2.011 - 1TET O2 11 1.018 2.531 2.060 - 1TET C10 12 0.949 2.638 2.001 - 1TET C11 13 1.190 2.541 1.889 - 1TET C12 14 1.316 2.503 1.845 - 1TET C13 15 1.433 2.298 2.150 - 1TET C14 16 1.426 2.340 2.281 - 1TET C15 17 1.498 2.268 2.377 - 1TET C16 18 1.570 2.154 2.343 - 1TET C17 19 1.578 2.112 2.209 - 1TET C18 20 1.511 2.186 2.109 - 1TET C19 21 1.656 1.984 2.192 - 1TET N1 22 1.748 1.995 2.078 - 1TET C20 23 1.556 1.872 2.166 - 1TET C21 24 1.657 2.435 1.936 - 1TET C22 25 1.779 2.419 1.876 - 1TET H1 26 1.686 2.245 1.606 - 1TET H2 27 1.462 2.300 1.691 - 1TET H3 28 1.177 2.377 2.182 - 1TET H4 29 1.008 2.729 1.984 - 1TET H5 30 0.864 2.663 2.063 - 1TET H6 31 0.912 2.616 1.900 - 1TET H7 32 1.138 2.605 1.819 - 1TET H8 33 1.344 2.535 1.745 - 1TET H9 34 1.368 2.427 2.312 - 1TET H10 35 1.499 2.309 2.478 - 1TET H11 36 1.626 2.113 2.426 - 1TET H12 37 1.511 2.146 2.008 - 1TET H13 38 1.705 1.953 2.286 - 1TET H14 39 1.709 2.004 1.984 - 1TET H15 40 1.490 1.869 2.254 - 1TET H16 41 1.598 1.773 2.142 - 1TET H17 42 1.496 1.900 2.078 - 1TET H18 43 1.649 2.495 2.025 - 1TET H19 44 1.868 2.455 1.926 - 2TET C23 45 1.886 1.984 2.082 - 2TET O3 46 1.936 1.977 2.195 - 2TET C24 47 1.965 1.983 1.959 - 2TET C25 48 1.904 2.019 1.835 - 2TET C26 49 1.972 2.000 1.714 - 2TET C27 50 2.096 1.939 1.708 - 2TET C28 51 2.158 1.903 1.581 - 2TET C29 52 2.293 1.932 1.551 - 2TET C30 53 2.337 1.897 1.422 - 2TET C31 54 2.265 1.826 1.325 - 2TET O4 55 2.327 1.785 1.211 - 2TET C32 56 2.249 1.756 1.095 - 2TET C33 57 2.129 1.804 1.357 - 2TET C34 58 2.077 1.846 1.484 - 2TET C35 59 2.385 2.004 1.632 - 2TET C36 60 2.518 1.958 1.645 - 2TET C37 61 2.612 2.017 1.738 - 2TET C38 62 2.571 2.130 1.807 - 2TET C39 63 2.446 2.187 1.787 - 2TET C40 64 2.357 2.122 1.692 - 2TET C41 65 2.411 2.319 1.862 - 2TET N2 66 2.294 2.287 1.941 - 2TET C42 67 2.391 2.437 1.765 - 2TET C43 68 2.157 1.900 1.833 - 2TET C44 69 2.091 1.925 1.954 - 2TET H20 70 1.807 2.066 1.825 - 2TET H21 71 1.927 2.033 1.621 - 2TET H22 72 2.436 1.919 1.381 - 2TET H23 73 2.190 1.664 1.104 - 2TET H24 74 2.316 1.745 1.009 - 2TET H25 75 2.184 1.843 1.075 - 2TET H26 76 2.059 1.749 1.293 - 2TET H27 77 1.971 1.836 1.504 - 2TET H28 78 2.542 1.872 1.583 - 2TET H29 79 2.707 1.966 1.754 - 2TET H30 80 2.636 2.175 1.882 - 2TET H31 81 2.255 2.155 1.697 - 2TET H32 82 2.507 2.333 1.914 - 2TET H33 83 2.205 2.322 1.906 - 2TET H34 84 2.491 2.468 1.731 - 2TET H35 85 2.345 2.518 1.822 - 2TET H36 86 2.326 2.414 1.680 - 2TET H37 87 2.248 1.841 1.837 - 2TET H38 88 2.142 1.889 2.043 - 3TET C45 89 2.305 2.280 2.080 - 3TET O5 90 2.412 2.278 2.129 - 3TET C46 91 2.181 2.317 2.153 - 3TET C47 92 2.044 2.286 2.113 - 3TET C48 93 1.936 2.325 2.187 - 3TET C49 94 1.959 2.398 2.306 - 3TET C50 95 1.852 2.457 2.376 - 3TET C51 96 1.824 2.450 2.516 - 3TET C52 97 1.713 2.518 2.568 - 3TET C53 98 1.627 2.599 2.496 - 3TET O6 99 1.525 2.662 2.564 - 3TET C54 100 1.434 2.745 2.493 - 3TET C55 101 1.651 2.602 2.353 - 3TET C56 102 1.765 2.534 2.299 - 3TET C57 103 1.904 2.357 2.607 - 3TET C58 104 1.941 2.400 2.730 - 3TET C59 105 2.007 2.311 2.816 - 3TET C60 106 2.035 2.182 2.771 - 3TET C61 107 1.992 2.131 2.648 - 3TET C62 108 1.927 2.224 2.567 - 3TET C63 109 2.004 1.987 2.612 - 3TET N3 110 2.106 1.970 2.514 - 3TET C64 111 1.870 1.934 2.562 - 3TET C65 112 2.090 2.421 2.350 - 3TET C66 113 2.199 2.375 2.278 - 3TET H39 114 2.029 2.235 2.019 - 3TET H40 115 1.841 2.291 2.147 - 3TET H41 116 1.692 2.518 2.675 - 3TET H42 117 1.479 2.829 2.439 - 3TET H43 118 1.369 2.787 2.569 - 3TET H44 119 1.370 2.685 2.427 - 3TET H45 120 1.582 2.663 2.296 - 3TET H46 121 1.777 2.551 2.193 - 3TET H47 122 1.927 2.502 2.767 - 3TET H48 123 2.036 2.340 2.916 - 3TET H49 124 2.074 2.108 2.840 - 3TET H50 125 1.882 2.184 2.476 - 3TET H51 126 2.032 1.936 2.705 - 3TET H52 127 2.100 2.034 2.434 - 3TET H53 128 1.784 1.973 2.617 - 3TET H54 129 1.864 1.826 2.581 - 3TET H55 130 1.853 1.961 2.458 - 3TET H56 131 2.112 2.480 2.439 - 3TET H57 132 2.298 2.394 2.316 - 4TET C67 133 2.231 1.912 2.530 - 4TET O7 134 2.261 1.862 2.638 - 4TET C68 135 2.333 1.912 2.423 - 4TET C69 136 2.304 1.953 2.297 - 4TET C70 137 2.400 1.944 2.193 - 4TET C71 138 2.527 1.887 2.217 - 4TET C72 139 2.618 1.855 2.107 - 4TET C73 140 2.749 1.904 2.098 - 4TET C74 141 2.840 1.858 2.002 - 4TET C75 142 2.791 1.769 1.906 - 4TET O8 143 2.889 1.729 1.819 - 4TET C76 144 2.852 1.653 1.705 - 4TET C77 145 2.658 1.727 1.904 - 4TET C78 146 2.573 1.770 2.001 - 4TET C79 147 2.804 2.005 2.198 - 4TET C80 148 2.930 1.990 2.256 - 4TET C81 149 2.983 2.083 2.350 - 4TET C82 150 2.905 2.196 2.379 - 4TET C83 151 2.778 2.215 2.324 - 4TET C84 152 2.729 2.115 2.231 - 4TET C85 153 2.694 2.339 2.350 - 4TET N4 154 2.560 2.288 2.387 - 4TET C86 155 2.685 2.436 2.237 - 4TET C87 156 2.562 1.865 2.352 - 4TET C88 157 2.467 1.873 2.456 - 4TET H58 158 2.210 2.001 2.271 - 4TET H59 159 2.370 1.989 2.100 - 4TET H60 160 2.941 1.895 1.995 - 4TET H61 161 2.793 1.565 1.733 - 4TET H62 162 2.944 1.621 1.657 - 4TET H63 163 2.795 1.713 1.632 - 4TET H64 164 2.621 1.659 1.828 - 4TET H65 165 2.469 1.740 2.007 - 4TET H66 166 2.994 1.902 2.250 - 4TET H67 167 3.079 2.060 2.396 - 4TET H68 168 2.955 2.272 2.440 - 4TET H69 169 2.632 2.116 2.184 - 4TET H70 170 2.740 2.396 2.431 - 4TET H71 171 2.501 2.242 2.318 - 4TET H72 172 2.786 2.452 2.198 - 4TET H73 173 2.648 2.533 2.271 - 4TET H74 174 2.623 2.405 2.153 - 4TET H75 175 2.661 1.829 2.375 - 4TET H76 176 2.497 1.860 2.559 - 5CAP C89 177 2.056 2.282 1.501 - 5CAP O9 178 1.929 2.305 1.556 - 5CAP H77 179 2.096 2.194 1.553 - 5CAP H78 180 2.131 2.358 1.524 - 5CAP H79 181 2.042 2.267 1.394 - 6CAP C90 182 2.680 2.251 2.841 - 6CAP C91 183 2.561 2.229 2.751 - 6CAP C92 184 2.431 2.291 2.810 - 6CAP C93 185 2.538 2.080 2.743 - 6CAP O10 186 2.597 2.282 2.619 - 6CAP C94 187 2.514 2.263 2.515 - 6CAP O11 188 2.401 2.219 2.516 - 6CAP H80 189 2.665 2.220 2.945 - 6CAP H81 190 2.706 2.357 2.846 - 6CAP H82 191 2.764 2.199 2.791 - 6CAP H83 192 2.404 2.265 2.912 - 6CAP H84 193 2.341 2.260 2.756 - 6CAP H85 194 2.438 2.400 2.800 - 6CAP H86 195 2.519 2.044 2.844 - 6CAP H87 196 2.450 2.058 2.683 - 6CAP H88 197 2.619 2.020 2.703 - 4.30925 4.30925 4.30925 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2000.0 - 197 - 1TET C1 1 1.939 2.404 1.689 - 1TET O1 2 2.021 2.425 1.777 - 1TET C2 3 1.804 2.372 1.736 - 1TET C3 4 1.711 2.289 1.669 - 1TET C4 5 1.580 2.275 1.711 - 1TET C5 6 1.532 2.339 1.822 - 1TET C6 7 1.393 2.329 1.860 - 1TET C7 8 1.347 2.325 1.997 - 1TET C8 9 1.209 2.326 2.024 - 1TET C9 10 1.113 2.333 1.914 - 1TET O2 11 0.973 2.319 1.933 - 1TET C10 12 0.917 2.364 2.060 - 1TET C11 13 1.163 2.334 1.783 - 1TET C12 14 1.302 2.335 1.756 - 1TET C13 15 1.428 2.296 2.117 - 1TET C14 16 1.410 2.362 2.230 - 1TET C15 17 1.485 2.334 2.345 - 1TET C16 18 1.580 2.236 2.334 - 1TET C17 19 1.601 2.162 2.214 - 1TET C18 20 1.519 2.191 2.103 - 1TET C19 21 1.708 2.047 2.217 - 1TET N1 22 1.796 2.070 2.104 - 1TET C20 23 1.639 1.911 2.200 - 1TET C21 24 1.621 2.415 1.899 - 1TET C22 25 1.757 2.431 1.858 - 1TET H1 26 1.742 2.241 1.576 - 1TET H2 27 1.518 2.204 1.658 - 1TET H3 28 1.173 2.319 2.126 - 1TET H4 29 0.813 2.398 2.057 - 1TET H5 30 0.973 2.447 2.104 - 1TET H6 31 0.921 2.281 2.131 - 1TET H7 32 1.092 2.339 1.702 - 1TET H8 33 1.340 2.327 1.655 - 1TET H9 34 1.331 2.439 2.235 - 1TET H10 35 1.475 2.375 2.445 - 1TET H11 36 1.636 2.212 2.424 - 1TET H12 37 1.535 2.131 2.014 - 1TET H13 38 1.762 2.050 2.312 - 1TET H14 39 1.749 2.106 2.020 - 1TET H15 40 1.591 1.915 2.102 - 1TET H16 41 1.560 1.896 2.274 - 1TET H17 42 1.711 1.829 2.211 - 1TET H18 43 1.588 2.471 1.986 - 1TET H19 44 1.827 2.492 1.916 - 2TET C23 45 1.917 2.013 2.094 - 2TET O3 46 1.969 1.966 2.192 - 2TET C24 47 1.986 2.000 1.965 - 2TET C25 48 1.932 2.051 1.843 - 2TET C26 49 1.995 2.039 1.723 - 2TET C27 50 2.118 1.981 1.716 - 2TET C28 51 2.177 1.956 1.577 - 2TET C29 52 2.312 1.992 1.545 - 2TET C30 53 2.359 1.966 1.417 - 2TET C31 54 2.279 1.907 1.315 - 2TET O4 55 2.337 1.896 1.193 - 2TET C32 56 2.263 1.815 1.099 - 2TET C33 57 2.146 1.872 1.343 - 2TET C34 58 2.104 1.897 1.475 - 2TET C35 59 2.410 2.041 1.642 - 2TET C36 60 2.527 1.968 1.661 - 2TET C37 61 2.615 2.016 1.751 - 2TET C38 62 2.587 2.125 1.828 - 2TET C39 63 2.465 2.198 1.813 - 2TET C40 64 2.378 2.152 1.716 - 2TET C41 65 2.427 2.326 1.892 - 2TET N2 66 2.290 2.307 1.958 - 2TET C42 67 2.414 2.452 1.798 - 2TET C43 68 2.179 1.929 1.832 - 2TET C44 69 2.114 1.940 1.954 - 2TET H20 70 1.835 2.100 1.841 - 2TET H21 71 1.951 2.076 1.631 - 2TET H22 72 2.462 1.997 1.400 - 2TET H23 73 2.163 1.851 1.077 - 2TET H24 74 2.248 1.714 1.141 - 2TET H25 75 2.328 1.803 1.012 - 2TET H26 76 2.071 1.834 1.275 - 2TET H27 77 2.001 1.871 1.498 - 2TET H28 78 2.548 1.877 1.607 - 2TET H29 79 2.712 1.966 1.752 - 2TET H30 80 2.659 2.166 1.900 - 2TET H31 81 2.283 2.201 1.696 - 2TET H32 82 2.508 2.347 1.963 - 2TET H33 83 2.216 2.369 1.925 - 2TET H34 84 2.322 2.440 1.739 - 2TET H35 85 2.507 2.464 1.741 - 2TET H36 86 2.404 2.547 1.852 - 2TET H37 87 2.270 1.872 1.813 - 2TET H38 88 2.155 1.894 2.043 - 3TET C45 89 2.281 2.282 2.092 - 3TET O5 90 2.388 2.257 2.153 - 3TET C46 91 2.163 2.319 2.172 - 3TET C47 92 2.034 2.318 2.119 - 3TET C48 93 1.927 2.372 2.196 - 3TET C49 94 1.946 2.418 2.326 - 3TET C50 95 1.842 2.483 2.404 - 3TET C51 96 1.843 2.481 2.548 - 3TET C52 97 1.761 2.569 2.613 - 3TET C53 98 1.671 2.658 2.553 - 3TET O6 99 1.580 2.735 2.628 - 3TET C54 100 1.549 2.866 2.583 - 3TET C55 101 1.678 2.667 2.418 - 3TET C56 102 1.756 2.578 2.343 - 3TET C57 103 1.920 2.383 2.632 - 3TET C58 104 1.982 2.427 2.755 - 3TET C59 105 2.053 2.338 2.832 - 3TET C60 106 2.064 2.201 2.800 - 3TET C61 107 2.008 2.158 2.678 - 3TET C62 108 1.938 2.244 2.594 - 3TET C63 109 2.023 2.009 2.637 - 3TET N3 110 2.123 1.996 2.535 - 3TET C64 111 1.888 1.944 2.590 - 3TET C65 112 2.076 2.424 2.371 - 3TET C66 113 2.180 2.371 2.300 - 3TET H39 114 2.016 2.285 2.018 - 3TET H40 115 1.830 2.382 2.150 - 3TET H41 116 1.770 2.580 2.720 - 3TET H42 117 1.461 2.861 2.517 - 3TET H43 118 1.625 2.911 2.520 - 3TET H44 119 1.525 2.929 2.670 - 3TET H45 120 1.617 2.738 2.363 - 3TET H46 121 1.760 2.597 2.237 - 3TET H47 122 1.985 2.533 2.780 - 3TET H48 123 2.114 2.371 2.916 - 3TET H49 124 2.116 2.130 2.862 - 3TET H50 125 1.892 2.194 2.511 - 3TET H51 126 2.058 1.958 2.727 - 3TET H52 127 2.137 2.067 2.463 - 3TET H53 128 1.863 1.970 2.488 - 3TET H54 129 1.815 1.971 2.667 - 3TET H55 130 1.895 1.835 2.596 - 3TET H56 131 2.105 2.457 2.471 - 3TET H57 132 2.276 2.383 2.348 - 4TET C67 133 2.224 1.898 2.535 - 4TET O7 134 2.216 1.807 2.613 - 4TET C68 135 2.309 1.888 2.415 - 4TET C69 136 2.305 1.966 2.296 - 4TET C70 137 2.381 1.930 2.179 - 4TET C71 138 2.471 1.824 2.184 - 4TET C72 139 2.545 1.794 2.063 - 4TET C73 140 2.680 1.825 2.046 - 4TET C74 141 2.754 1.766 1.940 - 4TET C75 142 2.690 1.684 1.847 - 4TET O8 143 2.754 1.622 1.742 - 4TET C76 144 2.889 1.667 1.706 - 4TET C77 145 2.554 1.654 1.866 - 4TET C78 146 2.482 1.711 1.969 - 4TET C79 147 2.754 1.906 2.150 - 4TET C80 148 2.876 1.875 2.212 - 4TET C81 149 2.927 1.946 2.319 - 4TET C82 150 2.867 2.059 2.359 - 4TET C83 151 2.750 2.108 2.299 - 4TET C84 152 2.694 2.024 2.200 - 4TET C85 153 2.687 2.239 2.345 - 4TET N4 154 2.549 2.207 2.379 - 4TET C86 155 2.702 2.354 2.255 - 4TET C87 156 2.482 1.746 2.299 - 4TET C88 157 2.406 1.786 2.410 - 4TET H58 158 2.252 2.059 2.281 - 4TET H59 159 2.386 1.989 2.088 - 4TET H60 160 2.860 1.790 1.940 - 4TET H61 161 2.919 1.608 1.619 - 4TET H62 162 2.964 1.642 1.782 - 4TET H63 163 2.895 1.773 1.682 - 4TET H64 164 2.507 1.584 1.797 - 4TET H65 165 2.376 1.692 1.986 - 4TET H66 166 2.921 1.779 2.186 - 4TET H67 167 3.019 1.908 2.361 - 4TET H68 168 2.912 2.104 2.448 - 4TET H69 169 2.598 2.054 2.159 - 4TET H70 170 2.738 2.271 2.437 - 4TET H71 171 2.484 2.187 2.303 - 4TET H72 172 2.640 2.331 2.168 - 4TET H73 173 2.806 2.363 2.220 - 4TET H74 174 2.677 2.451 2.298 - 4TET H75 175 2.542 1.656 2.294 - 4TET H76 176 2.420 1.735 2.504 - 5CAP C89 177 2.097 2.416 1.508 - 5CAP O9 178 1.968 2.390 1.555 - 5CAP H77 179 2.107 2.398 1.400 - 5CAP H78 180 2.159 2.334 1.546 - 5CAP H79 181 2.142 2.511 1.539 - 6CAP C90 182 2.629 2.356 2.814 - 6CAP C91 183 2.503 2.300 2.738 - 6CAP C92 184 2.392 2.405 2.728 - 6CAP C93 185 2.445 2.174 2.808 - 6CAP O10 186 2.562 2.275 2.606 - 6CAP C94 187 2.487 2.225 2.502 - 6CAP O11 188 2.374 2.190 2.513 - 6CAP H80 189 2.660 2.447 2.762 - 6CAP H81 190 2.707 2.279 2.808 - 6CAP H82 191 2.602 2.384 2.915 - 6CAP H83 192 2.423 2.498 2.682 - 6CAP H84 193 2.346 2.423 2.826 - 6CAP H85 194 2.305 2.369 2.672 - 6CAP H86 195 2.399 2.102 2.739 - 6CAP H87 196 2.526 2.123 2.858 - 6CAP H88 197 2.365 2.198 2.879 - 4.34425 4.34425 4.34425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4000.0 - 197 - 1TET C1 1 1.907 2.327 1.663 - 1TET O1 2 1.999 2.391 1.715 - 1TET C2 3 1.777 2.324 1.738 - 1TET C3 4 1.672 2.247 1.688 - 1TET C4 5 1.549 2.250 1.749 - 1TET C5 6 1.528 2.318 1.867 - 1TET C6 7 1.386 2.342 1.911 - 1TET C7 8 1.343 2.335 2.044 - 1TET C8 9 1.214 2.383 2.081 - 1TET C9 10 1.128 2.439 1.986 - 1TET O2 11 1.009 2.495 2.025 - 1TET C10 12 1.012 2.634 2.004 - 1TET C11 13 1.164 2.438 1.855 - 1TET C12 14 1.295 2.392 1.814 - 1TET C13 15 1.419 2.271 2.155 - 1TET C14 16 1.419 2.320 2.284 - 1TET C15 17 1.498 2.259 2.384 - 1TET C16 18 1.584 2.153 2.351 - 1TET C17 19 1.581 2.100 2.223 - 1TET C18 20 1.496 2.159 2.129 - 1TET C19 21 1.665 1.979 2.196 - 1TET N1 22 1.748 2.006 2.081 - 1TET C20 23 1.579 1.855 2.151 - 1TET C21 24 1.635 2.393 1.914 - 1TET C22 25 1.760 2.394 1.853 - 1TET H1 26 1.684 2.182 1.602 - 1TET H2 27 1.469 2.188 1.708 - 1TET H3 28 1.168 2.375 2.179 - 1TET H4 29 0.998 2.671 1.903 - 1TET H5 30 1.106 2.673 2.046 - 1TET H6 31 0.934 2.677 2.066 - 1TET H7 32 1.104 2.488 1.779 - 1TET H8 33 1.322 2.391 1.709 - 1TET H9 34 1.364 2.410 2.307 - 1TET H10 35 1.492 2.307 2.481 - 1TET H11 36 1.649 2.114 2.428 - 1TET H12 37 1.499 2.104 2.036 - 1TET H13 38 1.726 1.954 2.285 - 1TET H14 39 1.712 1.972 1.992 - 1TET H15 40 1.520 1.881 2.062 - 1TET H16 41 1.515 1.824 2.232 - 1TET H17 42 1.643 1.773 2.118 - 1TET H18 43 1.617 2.439 2.010 - 1TET H19 44 1.841 2.458 1.889 - 2TET C23 45 1.880 1.998 2.082 - 2TET O3 46 1.941 2.007 2.188 - 2TET C24 47 1.950 1.975 1.944 - 2TET C25 48 1.891 1.997 1.821 - 2TET C26 49 1.958 1.985 1.698 - 2TET C27 50 2.095 1.948 1.697 - 2TET C28 51 2.166 1.940 1.566 - 2TET C29 52 2.300 1.985 1.544 - 2TET C30 53 2.358 1.985 1.415 - 2TET C31 54 2.296 1.923 1.308 - 2TET O4 55 2.339 1.926 1.175 - 2TET C32 56 2.475 1.958 1.143 - 2TET C33 57 2.166 1.869 1.332 - 2TET C34 58 2.102 1.876 1.460 - 2TET C35 59 2.387 2.047 1.645 - 2TET C36 60 2.502 1.978 1.692 - 2TET C37 61 2.586 2.034 1.788 - 2TET C38 62 2.555 2.156 1.843 - 2TET C39 63 2.437 2.224 1.812 - 2TET C40 64 2.353 2.171 1.714 - 2TET C41 65 2.399 2.359 1.883 - 2TET N2 66 2.273 2.345 1.953 - 2TET C42 67 2.379 2.476 1.787 - 2TET C43 68 2.155 1.932 1.827 - 2TET C44 69 2.086 1.945 1.942 - 2TET H20 70 1.787 2.029 1.813 - 2TET H21 71 1.909 2.004 1.603 - 2TET H22 72 2.459 2.025 1.402 - 2TET H23 73 2.492 2.065 1.156 - 2TET H24 74 2.495 1.933 1.038 - 2TET H25 75 2.546 1.901 1.202 - 2TET H26 76 2.108 1.819 1.255 - 2TET H27 77 2.003 1.831 1.470 - 2TET H28 78 2.525 1.881 1.648 - 2TET H29 79 2.674 1.977 1.818 - 2TET H30 80 2.622 2.208 1.912 - 2TET H31 81 2.270 2.229 1.677 - 2TET H32 82 2.480 2.392 1.949 - 2TET H33 83 2.186 2.386 1.917 - 2TET H34 84 2.298 2.454 1.717 - 2TET H35 85 2.470 2.496 1.729 - 2TET H36 86 2.350 2.567 1.840 - 2TET H37 87 2.262 1.915 1.825 - 2TET H38 88 2.145 1.946 2.033 - 3TET C45 89 2.273 2.311 2.088 - 3TET O5 90 2.382 2.275 2.140 - 3TET C46 91 2.154 2.349 2.167 - 3TET C47 92 2.024 2.328 2.113 - 3TET C48 93 1.912 2.364 2.192 - 3TET C49 94 1.925 2.413 2.325 - 3TET C50 95 1.809 2.479 2.393 - 3TET C51 96 1.797 2.482 2.539 - 3TET C52 97 1.683 2.536 2.599 - 3TET C53 98 1.582 2.592 2.529 - 3TET O6 99 1.478 2.650 2.595 - 3TET C54 100 1.386 2.731 2.527 - 3TET C55 101 1.599 2.589 2.388 - 3TET C56 102 1.707 2.536 2.322 - 3TET C57 103 1.887 2.410 2.627 - 3TET C58 104 1.957 2.477 2.729 - 3TET C59 105 2.051 2.404 2.813 - 3TET C60 106 2.083 2.269 2.781 - 3TET C61 107 2.015 2.208 2.667 - 3TET C62 108 1.918 2.276 2.598 - 3TET C63 109 2.051 2.070 2.638 - 3TET N3 110 2.164 2.055 2.546 - 3TET C64 111 1.936 1.992 2.591 - 3TET C65 112 2.055 2.424 2.373 - 3TET C66 113 2.165 2.387 2.301 - 3TET H39 114 2.013 2.297 2.010 - 3TET H40 115 1.813 2.370 2.151 - 3TET H41 116 1.666 2.535 2.706 - 3TET H42 117 1.424 2.803 2.453 - 3TET H43 118 1.329 2.793 2.597 - 3TET H44 119 1.321 2.669 2.464 - 3TET H45 120 1.528 2.639 2.322 - 3TET H46 121 1.700 2.547 2.214 - 3TET H47 122 1.941 2.583 2.749 - 3TET H48 123 2.100 2.458 2.895 - 3TET H49 124 2.158 2.213 2.835 - 3TET H50 125 1.858 2.230 2.519 - 3TET H51 126 2.074 2.026 2.736 - 3TET H52 127 2.175 2.130 2.478 - 3TET H53 128 1.854 1.997 2.664 - 3TET H54 129 1.958 1.888 2.560 - 3TET H55 130 1.905 2.036 2.496 - 3TET H56 131 2.077 2.462 2.472 - 3TET H57 132 2.263 2.405 2.343 - 4TET C67 133 2.261 1.958 2.551 - 4TET O7 134 2.251 1.875 2.643 - 4TET C68 135 2.331 1.926 2.421 - 4TET C69 136 2.295 1.976 2.297 - 4TET C70 137 2.372 1.943 2.186 - 4TET C71 138 2.480 1.850 2.190 - 4TET C72 139 2.555 1.807 2.070 - 4TET C73 140 2.698 1.830 2.057 - 4TET C74 141 2.763 1.766 1.948 - 4TET C75 142 2.691 1.686 1.859 - 4TET O8 143 2.760 1.643 1.748 - 4TET C76 144 2.761 1.499 1.742 - 4TET C77 145 2.557 1.655 1.883 - 4TET C78 146 2.492 1.714 1.987 - 4TET C79 147 2.774 1.919 2.145 - 4TET C80 148 2.903 1.886 2.190 - 4TET C81 149 2.978 1.962 2.278 - 4TET C82 150 2.917 2.076 2.326 - 4TET C83 151 2.787 2.111 2.292 - 4TET C84 152 2.725 2.040 2.191 - 4TET C85 153 2.730 2.234 2.355 - 4TET N4 154 2.587 2.222 2.387 - 4TET C86 155 2.750 2.355 2.272 - 4TET C87 156 2.521 1.802 2.308 - 4TET C88 157 2.445 1.834 2.422 - 4TET H58 158 2.216 2.050 2.286 - 4TET H59 159 2.346 1.995 2.094 - 4TET H60 160 2.868 1.790 1.934 - 4TET H61 161 2.663 1.450 1.728 - 4TET H62 162 2.814 1.456 1.826 - 4TET H63 163 2.812 1.472 1.648 - 4TET H64 164 2.503 1.602 1.806 - 4TET H65 165 2.388 1.683 2.000 - 4TET H66 166 2.955 1.800 2.150 - 4TET H67 167 3.083 1.946 2.302 - 4TET H68 168 2.962 2.140 2.402 - 4TET H69 169 2.631 2.073 2.149 - 4TET H70 170 2.789 2.252 2.446 - 4TET H71 171 2.523 2.202 2.312 - 4TET H72 172 2.718 2.450 2.315 - 4TET H73 173 2.686 2.333 2.186 - 4TET H74 174 2.855 2.357 2.244 - 4TET H75 175 2.608 1.736 2.313 - 4TET H76 176 2.473 1.793 2.519 - 5CAP C89 177 2.040 2.263 1.475 - 5CAP O9 178 1.912 2.269 1.538 - 5CAP H77 179 2.105 2.192 1.528 - 5CAP H78 180 2.095 2.356 1.472 - 5CAP H79 181 2.026 2.234 1.370 - 6CAP C90 182 2.476 2.385 2.785 - 6CAP C91 183 2.577 2.264 2.751 - 6CAP C92 184 2.525 2.125 2.783 - 6CAP C93 185 2.716 2.294 2.816 - 6CAP O10 186 2.617 2.272 2.613 - 6CAP C94 187 2.534 2.250 2.509 - 6CAP O11 188 2.411 2.261 2.514 - 6CAP H80 189 2.508 2.488 2.772 - 6CAP H81 190 2.450 2.367 2.890 - 6CAP H82 191 2.385 2.374 2.724 - 6CAP H83 192 2.421 2.108 2.756 - 6CAP H84 193 2.520 2.112 2.892 - 6CAP H85 194 2.587 2.052 2.731 - 6CAP H86 195 2.787 2.213 2.797 - 6CAP H87 196 2.753 2.388 2.771 - 6CAP H88 197 2.703 2.314 2.922 - 4.34886 4.34886 4.34886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6000.0 - 197 - 1TET C1 1 1.973 2.354 1.735 - 1TET O1 2 2.065 2.369 1.818 - 1TET C2 3 1.831 2.362 1.780 - 1TET C3 4 1.733 2.316 1.693 - 1TET C4 5 1.599 2.322 1.734 - 1TET C5 6 1.559 2.370 1.863 - 1TET C6 7 1.413 2.369 1.889 - 1TET C7 8 1.354 2.334 2.012 - 1TET C8 9 1.220 2.339 2.019 - 1TET C9 10 1.135 2.374 1.919 - 1TET O2 11 1.002 2.373 1.952 - 1TET C10 12 0.913 2.439 1.864 - 1TET C11 13 1.188 2.414 1.800 - 1TET C12 14 1.329 2.414 1.782 - 1TET C13 15 1.424 2.284 2.128 - 1TET C14 16 1.428 2.345 2.257 - 1TET C15 17 1.505 2.301 2.366 - 1TET C16 18 1.593 2.195 2.340 - 1TET C17 19 1.589 2.126 2.214 - 1TET C18 20 1.511 2.177 2.113 - 1TET C19 21 1.677 2.002 2.200 - 1TET N1 22 1.749 2.001 2.078 - 1TET C20 23 1.575 1.887 2.201 - 1TET C21 24 1.661 2.410 1.947 - 1TET C22 25 1.794 2.414 1.906 - 1TET H1 26 1.767 2.277 1.597 - 1TET H2 27 1.523 2.293 1.662 - 1TET H3 28 1.180 2.305 2.115 - 1TET H4 29 0.905 2.388 1.768 - 1TET H5 30 0.953 2.541 1.850 - 1TET H6 31 0.810 2.442 1.902 - 1TET H7 32 1.126 2.442 1.715 - 1TET H8 33 1.376 2.445 1.689 - 1TET H9 34 1.349 2.418 2.273 - 1TET H10 35 1.497 2.344 2.465 - 1TET H11 36 1.655 2.155 2.420 - 1TET H12 37 1.515 2.122 2.019 - 1TET H13 38 1.743 1.989 2.286 - 1TET H14 39 1.698 2.016 1.990 - 1TET H15 40 1.622 1.788 2.215 - 1TET H16 41 1.524 1.884 2.104 - 1TET H17 42 1.509 1.911 2.284 - 1TET H18 43 1.643 2.450 2.046 - 1TET H19 44 1.862 2.453 1.981 - 2TET C23 45 1.880 1.983 2.061 - 2TET O3 46 1.957 1.984 2.158 - 2TET C24 47 1.944 1.968 1.929 - 2TET C25 48 1.876 2.026 1.815 - 2TET C26 49 1.936 2.017 1.688 - 2TET C27 50 2.065 1.967 1.667 - 2TET C28 51 2.117 1.963 1.526 - 2TET C29 52 2.259 1.978 1.495 - 2TET C30 53 2.295 1.970 1.359 - 2TET C31 54 2.202 1.927 1.261 - 2TET O4 55 2.261 1.893 1.138 - 2TET C32 56 2.172 1.897 1.028 - 2TET C33 57 2.066 1.914 1.296 - 2TET C34 58 2.024 1.939 1.423 - 2TET C35 59 2.363 2.010 1.597 - 2TET C36 60 2.490 1.952 1.591 - 2TET C37 61 2.595 2.000 1.674 - 2TET C38 62 2.572 2.102 1.768 - 2TET C39 63 2.448 2.158 1.780 - 2TET C40 64 2.345 2.112 1.693 - 2TET C41 65 2.428 2.263 1.886 - 2TET N2 66 2.308 2.252 1.966 - 2TET C42 67 2.426 2.407 1.839 - 2TET C43 68 2.127 1.911 1.782 - 2TET C44 69 2.069 1.916 1.909 - 2TET H20 70 1.775 2.063 1.824 - 2TET H21 71 1.878 2.063 1.610 - 2TET H22 72 2.400 1.976 1.330 - 2TET H23 73 2.129 1.994 0.999 - 2TET H24 74 2.098 1.821 1.052 - 2TET H25 75 2.225 1.852 0.942 - 2TET H26 76 1.997 1.890 1.215 - 2TET H27 77 1.920 1.930 1.451 - 2TET H28 78 2.517 1.881 1.514 - 2TET H29 79 2.693 1.958 1.659 - 2TET H30 80 2.658 2.137 1.823 - 2TET H31 81 2.246 2.154 1.714 - 2TET H32 82 2.513 2.251 1.952 - 2TET H33 83 2.218 2.263 1.920 - 2TET H34 84 2.362 2.419 1.750 - 2TET H35 85 2.526 2.435 1.807 - 2TET H36 86 2.398 2.476 1.918 - 2TET H37 87 2.220 1.857 1.767 - 2TET H38 88 2.122 1.880 1.996 - 3TET C45 89 2.313 2.284 2.100 - 3TET O5 90 2.429 2.296 2.146 - 3TET C46 91 2.195 2.319 2.182 - 3TET C47 92 2.059 2.293 2.145 - 3TET C48 93 1.951 2.339 2.219 - 3TET C49 94 1.971 2.416 2.338 - 3TET C50 95 1.857 2.476 2.406 - 3TET C51 96 1.839 2.460 2.544 - 3TET C52 97 1.721 2.521 2.601 - 3TET C53 98 1.626 2.591 2.516 - 3TET O6 99 1.530 2.658 2.584 - 3TET C54 100 1.454 2.763 2.515 - 3TET C55 101 1.650 2.602 2.380 - 3TET C56 102 1.760 2.542 2.324 - 3TET C57 103 1.928 2.386 2.638 - 3TET C58 104 1.978 2.452 2.752 - 3TET C59 105 2.060 2.382 2.840 - 3TET C60 106 2.094 2.250 2.817 - 3TET C61 107 2.038 2.178 2.706 - 3TET C62 108 1.955 2.246 2.615 - 3TET C63 109 2.067 2.028 2.689 - 3TET N3 110 2.170 2.014 2.583 - 3TET C64 111 1.938 1.956 2.647 - 3TET C65 112 2.098 2.429 2.383 - 3TET C66 113 2.208 2.377 2.314 - 3TET H39 114 2.050 2.223 2.062 - 3TET H40 115 1.851 2.313 2.186 - 3TET H41 116 1.709 2.532 2.709 - 3TET H42 117 1.515 2.842 2.469 - 3TET H43 118 1.395 2.814 2.592 - 3TET H44 119 1.390 2.714 2.441 - 3TET H45 120 1.572 2.653 2.324 - 3TET H46 121 1.776 2.561 2.218 - 3TET H47 122 1.950 2.555 2.774 - 3TET H48 123 2.093 2.436 2.928 - 3TET H49 124 2.167 2.204 2.882 - 3TET H50 125 1.909 2.195 2.531 - 3TET H51 126 2.108 1.986 2.782 - 3TET H52 127 2.171 2.088 2.513 - 3TET H53 128 1.952 1.850 2.673 - 3TET H54 129 1.918 1.963 2.540 - 3TET H55 130 1.841 1.991 2.686 - 3TET H56 131 2.124 2.484 2.474 - 3TET H57 132 2.309 2.379 2.351 - 4TET C67 133 2.266 1.917 2.576 - 4TET O7 134 2.266 1.826 2.661 - 4TET C68 135 2.347 1.902 2.455 - 4TET C69 136 2.297 1.945 2.330 - 4TET C70 137 2.373 1.927 2.217 - 4TET C71 138 2.501 1.866 2.219 - 4TET C72 139 2.575 1.843 2.091 - 4TET C73 140 2.716 1.872 2.085 - 4TET C74 141 2.793 1.818 1.979 - 4TET C75 142 2.733 1.753 1.870 - 4TET O8 143 2.815 1.715 1.765 - 4TET C76 144 2.792 1.582 1.710 - 4TET C77 145 2.591 1.743 1.864 - 4TET C78 146 2.518 1.784 1.974 - 4TET C79 147 2.790 1.937 2.197 - 4TET C80 148 2.917 1.901 2.244 - 4TET C81 149 2.986 1.968 2.338 - 4TET C82 150 2.932 2.090 2.389 - 4TET C83 151 2.803 2.135 2.346 - 4TET C84 152 2.739 2.059 2.243 - 4TET C85 153 2.750 2.270 2.390 - 4TET N4 154 2.603 2.263 2.399 - 4TET C86 155 2.787 2.367 2.284 - 4TET C87 156 2.545 1.825 2.351 - 4TET C88 157 2.472 1.842 2.462 - 4TET H58 158 2.197 1.985 2.320 - 4TET H59 159 2.333 1.965 2.123 - 4TET H60 160 2.902 1.821 1.979 - 4TET H61 161 2.798 1.505 1.788 - 4TET H62 162 2.876 1.565 1.642 - 4TET H63 163 2.693 1.572 1.664 - 4TET H64 164 2.549 1.705 1.771 - 4TET H65 165 2.410 1.770 1.978 - 4TET H66 166 2.969 1.817 2.203 - 4TET H67 167 3.087 1.945 2.372 - 4TET H68 168 2.999 2.139 2.459 - 4TET H69 169 2.643 2.094 2.205 - 4TET H70 170 2.791 2.306 2.485 - 4TET H71 171 2.560 2.235 2.310 - 4TET H72 172 2.890 2.405 2.292 - 4TET H73 173 2.712 2.447 2.287 - 4TET H74 174 2.778 2.324 2.183 - 4TET H75 175 2.646 1.790 2.365 - 4TET H76 176 2.511 1.821 2.560 - 5CAP C89 177 2.113 2.349 1.550 - 5CAP O9 178 1.991 2.315 1.610 - 5CAP H77 179 2.197 2.299 1.598 - 5CAP H78 180 2.128 2.457 1.550 - 5CAP H79 181 2.112 2.312 1.447 - 6CAP C90 182 2.604 2.349 2.868 - 6CAP C91 183 2.508 2.297 2.752 - 6CAP C92 184 2.382 2.398 2.741 - 6CAP C93 185 2.458 2.162 2.800 - 6CAP O10 186 2.586 2.299 2.630 - 6CAP C94 187 2.532 2.254 2.515 - 6CAP O11 188 2.413 2.216 2.502 - 6CAP H80 189 2.685 2.276 2.885 - 6CAP H81 190 2.551 2.351 2.963 - 6CAP H82 191 2.645 2.449 2.850 - 6CAP H83 192 2.407 2.500 2.715 - 6CAP H84 193 2.328 2.401 2.838 - 6CAP H85 194 2.311 2.369 2.662 - 6CAP H86 195 2.360 2.137 2.758 - 6CAP H87 196 2.529 2.083 2.775 - 6CAP H88 197 2.443 2.164 2.907 - 4.34171 4.34171 4.34171 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8000.0 - 197 - 1TET C1 1 1.661 2.115 1.600 - 1TET O1 2 1.705 2.204 1.527 - 1TET C2 3 1.551 2.148 1.694 - 1TET C3 4 1.471 2.046 1.742 - 1TET C4 5 1.368 2.075 1.835 - 1TET C5 6 1.348 2.209 1.868 - 1TET C6 7 1.232 2.241 1.950 - 1TET C7 8 1.237 2.305 2.076 - 1TET C8 9 1.117 2.338 2.143 - 1TET C9 10 0.990 2.308 2.092 - 1TET O2 11 0.873 2.347 2.166 - 1TET C10 12 0.742 2.303 2.123 - 1TET C11 13 0.987 2.237 1.969 - 1TET C12 14 1.105 2.213 1.900 - 1TET C13 15 1.366 2.328 2.143 - 1TET C14 16 1.396 2.456 2.205 - 1TET C15 17 1.514 2.471 2.277 - 1TET C16 18 1.617 2.376 2.267 - 1TET C17 19 1.596 2.251 2.202 - 1TET C18 20 1.470 2.227 2.148 - 1TET C19 21 1.710 2.149 2.197 - 1TET N1 22 1.763 2.143 2.063 - 1TET C20 23 1.659 2.014 2.250 - 1TET C21 24 1.433 2.312 1.824 - 1TET C22 25 1.534 2.280 1.734 - 1TET H1 26 1.476 1.942 1.711 - 1TET H2 27 1.314 1.996 1.886 - 1TET H3 28 1.119 2.402 2.231 - 1TET H4 29 0.737 2.196 2.100 - 1TET H5 30 0.721 2.354 2.030 - 1TET H6 31 0.664 2.318 2.200 - 1TET H7 32 0.901 2.197 1.918 - 1TET H8 33 1.106 2.156 1.808 - 1TET H9 34 1.319 2.532 2.205 - 1TET H10 35 1.527 2.573 2.313 - 1TET H11 36 1.715 2.400 2.304 - 1TET H12 37 1.450 2.127 2.110 - 1TET H13 38 1.788 2.188 2.264 - 1TET H14 39 1.708 2.188 1.990 - 1TET H15 40 1.627 2.020 2.355 - 1TET H16 41 1.745 1.945 2.243 - 1TET H17 42 1.578 1.976 2.188 - 1TET H18 43 1.426 2.412 1.865 - 1TET H19 44 1.594 2.358 1.690 - 2TET C23 45 1.884 2.083 2.023 - 2TET O3 46 1.942 2.023 2.106 - 2TET C24 47 1.950 2.114 1.891 - 2TET C25 48 1.926 2.227 1.817 - 2TET C26 49 1.990 2.246 1.694 - 2TET C27 50 2.075 2.155 1.638 - 2TET C28 51 2.129 2.184 1.506 - 2TET C29 52 2.263 2.162 1.463 - 2TET C30 53 2.302 2.202 1.333 - 2TET C31 54 2.210 2.254 1.238 - 2TET O4 55 2.239 2.297 1.117 - 2TET C32 56 2.353 2.247 1.049 - 2TET C33 57 2.079 2.268 1.277 - 2TET C34 58 2.042 2.236 1.411 - 2TET C35 59 2.357 2.093 1.548 - 2TET C36 60 2.403 1.964 1.515 - 2TET C37 61 2.489 1.895 1.598 - 2TET C38 62 2.536 1.949 1.717 - 2TET C39 63 2.492 2.081 1.754 - 2TET C40 64 2.403 2.151 1.670 - 2TET C41 65 2.533 2.142 1.889 - 2TET N2 66 2.419 2.197 1.958 - 2TET C42 67 2.645 2.244 1.878 - 2TET C43 68 2.092 2.032 1.702 - 2TET C44 69 2.024 2.013 1.824 - 2TET H20 70 1.861 2.306 1.855 - 2TET H21 71 1.966 2.340 1.644 - 2TET H22 72 2.404 2.176 1.312 - 2TET H23 73 2.348 2.269 0.942 - 2TET H24 74 2.354 2.138 1.060 - 2TET H25 75 2.437 2.299 1.096 - 2TET H26 76 2.001 2.303 1.210 - 2TET H27 77 1.935 2.230 1.433 - 2TET H28 78 2.365 1.907 1.430 - 2TET H29 79 2.516 1.793 1.575 - 2TET H30 80 2.607 1.893 1.776 - 2TET H31 81 2.375 2.254 1.693 - 2TET H32 82 2.572 2.054 1.943 - 2TET H33 83 2.355 2.246 1.896 - 2TET H34 84 2.689 2.285 1.969 - 2TET H35 85 2.610 2.332 1.824 - 2TET H36 86 2.723 2.203 1.815 - 2TET H37 87 2.160 1.961 1.655 - 2TET H38 88 2.051 1.924 1.882 - 3TET C45 89 2.409 2.217 2.097 - 3TET O5 90 2.512 2.184 2.160 - 3TET C46 91 2.299 2.290 2.154 - 3TET C47 92 2.175 2.305 2.091 - 3TET C48 93 2.071 2.373 2.147 - 3TET C49 94 2.088 2.432 2.273 - 3TET C50 95 1.984 2.522 2.327 - 3TET C51 96 1.921 2.511 2.450 - 3TET C52 97 1.824 2.605 2.490 - 3TET C53 98 1.782 2.701 2.402 - 3TET O6 99 1.683 2.786 2.440 - 3TET C54 100 1.704 2.931 2.408 - 3TET C55 101 1.830 2.701 2.274 - 3TET C56 102 1.935 2.621 2.240 - 3TET C57 103 1.961 2.415 2.556 - 3TET C58 104 1.977 2.450 2.692 - 3TET C59 105 2.000 2.349 2.788 - 3TET C60 106 2.015 2.215 2.749 - 3TET C61 107 2.006 2.174 2.618 - 3TET C62 108 1.986 2.273 2.518 - 3TET C63 109 2.021 2.025 2.587 - 3TET N3 110 2.137 1.988 2.499 - 3TET C64 111 1.892 1.967 2.531 - 3TET C65 112 2.210 2.420 2.338 - 3TET C66 113 2.316 2.348 2.278 - 3TET H39 114 2.155 2.259 1.994 - 3TET H40 115 1.975 2.375 2.097 - 3TET H41 116 1.774 2.599 2.586 - 3TET H42 117 1.807 2.946 2.376 - 3TET H43 118 1.691 2.995 2.497 - 3TET H44 119 1.635 2.966 2.332 - 3TET H45 120 1.794 2.764 2.193 - 3TET H46 121 1.989 2.622 2.145 - 3TET H47 122 1.971 2.554 2.721 - 3TET H48 123 1.999 2.373 2.894 - 3TET H49 124 2.045 2.145 2.826 - 3TET H50 125 1.974 2.257 2.411 - 3TET H51 126 2.037 1.977 2.683 - 3TET H52 127 2.205 2.055 2.463 - 3TET H53 128 1.874 2.002 2.429 - 3TET H54 129 1.799 1.999 2.581 - 3TET H55 130 1.897 1.858 2.534 - 3TET H56 131 2.226 2.471 2.432 - 3TET H57 132 2.413 2.353 2.327 - 4TET C67 133 2.203 1.871 2.518 - 4TET O7 134 2.155 1.780 2.584 - 4TET C68 135 2.326 1.841 2.437 - 4TET C69 136 2.339 1.900 2.307 - 4TET C70 137 2.450 1.880 2.232 - 4TET C71 138 2.552 1.791 2.272 - 4TET C72 139 2.663 1.769 2.174 - 4TET C73 140 2.802 1.802 2.201 - 4TET C74 141 2.898 1.758 2.107 - 4TET C75 142 2.863 1.691 1.988 - 4TET O8 143 2.963 1.657 1.892 - 4TET C76 144 2.949 1.539 1.805 - 4TET C77 145 2.730 1.679 1.954 - 4TET C78 146 2.632 1.708 2.047 - 4TET C79 147 2.841 1.887 2.311 - 4TET C80 148 2.960 1.860 2.379 - 4TET C81 149 3.014 1.939 2.478 - 4TET C82 150 2.953 2.061 2.506 - 4TET C83 151 2.827 2.090 2.440 - 4TET C84 152 2.775 2.007 2.343 - 4TET C85 153 2.753 2.219 2.461 - 4TET N4 154 2.606 2.200 2.450 - 4TET C86 155 2.791 2.318 2.347 - 4TET C87 156 2.541 1.737 2.395 - 4TET C88 157 2.432 1.758 2.482 - 4TET H58 158 2.265 1.964 2.261 - 4TET H59 159 2.475 1.935 2.142 - 4TET H60 160 3.005 1.779 2.119 - 4TET H61 161 2.879 1.559 1.723 - 4TET H62 162 2.920 1.450 1.861 - 4TET H63 163 3.041 1.508 1.756 - 4TET H64 164 2.705 1.648 1.855 - 4TET H65 165 2.530 1.678 2.026 - 4TET H66 166 3.016 1.769 2.354 - 4TET H67 167 3.100 1.905 2.533 - 4TET H68 168 2.985 2.124 2.588 - 4TET H69 169 2.684 2.036 2.291 - 4TET H70 170 2.778 2.262 2.560 - 4TET H71 171 2.570 2.160 2.363 - 4TET H72 172 2.767 2.277 2.249 - 4TET H73 173 2.898 2.335 2.335 - 4TET H74 174 2.747 2.418 2.357 - 4TET H75 175 2.622 1.672 2.426 - 4TET H76 176 2.420 1.726 2.585 - 5CAP C89 177 1.785 1.950 1.478 - 5CAP O9 178 1.703 1.987 1.593 - 5CAP H77 179 1.736 1.989 1.389 - 5CAP H78 180 1.790 1.841 1.470 - 5CAP H79 181 1.881 2.002 1.486 - 6CAP C90 182 2.354 2.404 2.733 - 6CAP C91 183 2.466 2.305 2.779 - 6CAP C92 184 2.399 2.173 2.824 - 6CAP C93 185 2.537 2.370 2.897 - 6CAP O10 186 2.556 2.285 2.670 - 6CAP C94 187 2.521 2.214 2.555 - 6CAP O11 188 2.412 2.159 2.533 - 6CAP H80 189 2.272 2.402 2.807 - 6CAP H81 190 2.312 2.378 2.635 - 6CAP H82 191 2.397 2.501 2.713 - 6CAP H83 192 2.337 2.196 2.911 - 6CAP H84 193 2.472 2.100 2.860 - 6CAP H85 194 2.327 2.131 2.753 - 6CAP H86 195 2.579 2.468 2.877 - 6CAP H87 196 2.472 2.372 2.984 - 6CAP H88 197 2.622 2.305 2.923 - 4.34441 4.34441 4.34441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10000.0 - 197 - 1TET C1 1 1.944 2.522 1.874 - 1TET O1 2 2.037 2.465 1.818 - 1TET C2 3 1.804 2.478 1.851 - 1TET C3 4 1.769 2.372 1.761 - 1TET C4 5 1.629 2.339 1.749 - 1TET C5 6 1.529 2.387 1.835 - 1TET C6 7 1.384 2.348 1.830 - 1TET C7 8 1.308 2.304 1.939 - 1TET C8 9 1.175 2.288 1.926 - 1TET C9 10 1.113 2.295 1.798 - 1TET O2 11 0.981 2.266 1.801 - 1TET C10 12 0.904 2.304 1.684 - 1TET C11 13 1.184 2.334 1.687 - 1TET C12 14 1.319 2.368 1.706 - 1TET C13 15 1.367 2.300 2.073 - 1TET C14 16 1.322 2.382 2.175 - 1TET C15 17 1.375 2.372 2.297 - 1TET C16 18 1.484 2.281 2.320 - 1TET C17 19 1.538 2.204 2.219 - 1TET C18 20 1.478 2.210 2.093 - 1TET C19 21 1.650 2.110 2.255 - 1TET N1 22 1.737 2.084 2.140 - 1TET C20 23 1.601 1.977 2.299 - 1TET C21 24 1.564 2.495 1.920 - 1TET C22 25 1.699 2.541 1.926 - 1TET H1 26 1.843 2.321 1.702 - 1TET H2 27 1.590 2.280 1.666 - 1TET H3 28 1.113 2.259 2.010 - 1TET H4 29 0.933 2.250 1.594 - 1TET H5 30 0.920 2.411 1.668 - 1TET H6 31 0.798 2.288 1.704 - 1TET H7 32 1.146 2.345 1.586 - 1TET H8 33 1.369 2.395 1.613 - 1TET H9 34 1.243 2.455 2.162 - 1TET H10 35 1.348 2.438 2.377 - 1TET H11 36 1.523 2.263 2.419 - 1TET H12 37 1.514 2.148 2.012 - 1TET H13 38 1.711 2.155 2.333 - 1TET H14 39 1.691 2.083 2.050 - 1TET H15 40 1.685 1.908 2.314 - 1TET H16 41 1.537 1.944 2.217 - 1TET H17 42 1.553 1.979 2.397 - 1TET H18 43 1.487 2.543 1.978 - 1TET H19 44 1.725 2.630 1.983 - 2TET C23 45 1.870 2.047 2.144 - 2TET O3 46 1.926 2.039 2.255 - 2TET C24 47 1.941 2.022 2.015 - 2TET C25 48 1.880 2.031 1.890 - 2TET C26 49 1.939 1.998 1.764 - 2TET C27 50 2.076 1.961 1.765 - 2TET C28 51 2.141 1.924 1.635 - 2TET C29 52 2.273 1.959 1.593 - 2TET C30 53 2.323 1.921 1.467 - 2TET C31 54 2.247 1.832 1.383 - 2TET O4 55 2.293 1.775 1.265 - 2TET C32 56 2.432 1.750 1.249 - 2TET C33 57 2.116 1.802 1.423 - 2TET C34 58 2.064 1.845 1.545 - 2TET C35 59 2.372 2.034 1.686 - 2TET C36 60 2.502 1.989 1.694 - 2TET C37 61 2.603 2.058 1.763 - 2TET C38 62 2.569 2.181 1.819 - 2TET C39 63 2.439 2.227 1.820 - 2TET C40 64 2.340 2.158 1.751 - 2TET C41 65 2.401 2.357 1.889 - 2TET N2 66 2.288 2.333 1.976 - 2TET C42 67 2.365 2.463 1.781 - 2TET C43 68 2.140 1.947 1.890 - 2TET C44 69 2.078 1.982 2.017 - 2TET H20 70 1.778 2.063 1.872 - 2TET H21 71 1.884 2.001 1.670 - 2TET H22 72 2.426 1.949 1.444 - 2TET H23 73 2.486 1.831 1.200 - 2TET H24 74 2.451 1.669 1.179 - 2TET H25 75 2.475 1.719 1.344 - 2TET H26 76 2.051 1.744 1.358 - 2TET H27 77 1.969 1.816 1.589 - 2TET H28 78 2.529 1.897 1.644 - 2TET H29 79 2.703 2.019 1.776 - 2TET H30 80 2.641 2.233 1.880 - 2TET H31 81 2.238 2.195 1.748 - 2TET H32 82 2.484 2.395 1.951 - 2TET H33 83 2.199 2.340 1.926 - 2TET H34 84 2.346 2.419 1.683 - 2TET H35 85 2.453 2.526 1.762 - 2TET H36 86 2.277 2.519 1.812 - 2TET H37 87 2.241 1.908 1.888 - 2TET H38 88 2.134 1.964 2.107 - 3TET C45 89 2.289 2.338 2.114 - 3TET O5 90 2.397 2.340 2.170 - 3TET C46 91 2.164 2.356 2.194 - 3TET C47 92 2.040 2.341 2.131 - 3TET C48 93 1.917 2.372 2.195 - 3TET C49 94 1.925 2.425 2.323 - 3TET C50 95 1.806 2.474 2.390 - 3TET C51 96 1.779 2.448 2.529 - 3TET C52 97 1.668 2.513 2.586 - 3TET C53 98 1.579 2.585 2.511 - 3TET O6 99 1.477 2.648 2.578 - 3TET C54 100 1.378 2.720 2.508 - 3TET C55 101 1.604 2.608 2.373 - 3TET C56 102 1.714 2.549 2.311 - 3TET C57 103 1.864 2.368 2.617 - 3TET C58 104 1.902 2.423 2.739 - 3TET C59 105 1.976 2.344 2.832 - 3TET C60 106 2.015 2.213 2.799 - 3TET C61 107 1.996 2.158 2.668 - 3TET C62 108 1.912 2.240 2.578 - 3TET C63 109 2.038 2.018 2.638 - 3TET N3 110 2.130 2.019 2.528 - 3TET C64 111 1.918 1.937 2.599 - 3TET C65 112 2.048 2.442 2.386 - 3TET C66 113 2.163 2.408 2.321 - 3TET H39 114 2.037 2.309 2.027 - 3TET H40 115 1.819 2.349 2.154 - 3TET H41 116 1.650 2.496 2.692 - 3TET H42 117 1.421 2.815 2.475 - 3TET H43 118 1.302 2.742 2.583 - 3TET H44 119 1.345 2.656 2.425 - 3TET H45 120 1.542 2.665 2.305 - 3TET H46 121 1.732 2.563 2.205 - 3TET H47 122 1.871 2.518 2.779 - 3TET H48 123 1.995 2.377 2.933 - 3TET H49 124 2.069 2.153 2.871 - 3TET H50 125 1.882 2.195 2.484 - 3TET H51 126 2.085 1.973 2.727 - 3TET H52 127 2.088 2.024 2.434 - 3TET H53 128 1.845 1.938 2.679 - 3TET H54 129 1.951 1.834 2.584 - 3TET H55 130 1.864 1.977 2.511 - 3TET H56 131 2.052 2.479 2.488 - 3TET H57 132 2.255 2.428 2.376 - 4TET C67 133 2.256 1.963 2.541 - 4TET O7 134 2.296 1.925 2.651 - 4TET C68 135 2.333 1.929 2.422 - 4TET C69 136 2.305 1.997 2.297 - 4TET C70 137 2.367 1.960 2.173 - 4TET C71 138 2.466 1.857 2.179 - 4TET C72 139 2.528 1.804 2.054 - 4TET C73 140 2.664 1.822 2.029 - 4TET C74 141 2.725 1.746 1.921 - 4TET C75 142 2.645 1.655 1.840 - 4TET O8 143 2.706 1.586 1.737 - 4TET C76 144 2.820 1.644 1.673 - 4TET C77 145 2.506 1.634 1.869 - 4TET C78 146 2.455 1.712 1.974 - 4TET C79 147 2.751 1.907 2.113 - 4TET C80 148 2.866 1.849 2.168 - 4TET C81 149 2.949 1.923 2.251 - 4TET C82 150 2.916 2.051 2.294 - 4TET C83 151 2.808 2.116 2.236 - 4TET C84 152 2.723 2.040 2.152 - 4TET C85 153 2.768 2.262 2.268 - 4TET N4 154 2.635 2.268 2.328 - 4TET C86 155 2.770 2.333 2.140 - 4TET C87 156 2.501 1.803 2.302 - 4TET C88 157 2.433 1.834 2.415 - 4TET H58 158 2.224 2.068 2.289 - 4TET H59 159 2.349 2.003 2.075 - 4TET H60 160 2.830 1.768 1.906 - 4TET H61 161 2.905 1.637 1.741 - 4TET H62 162 2.800 1.748 1.646 - 4TET H63 163 2.855 1.582 1.589 - 4TET H64 164 2.444 1.572 1.807 - 4TET H65 165 2.358 1.689 2.015 - 4TET H66 166 2.904 1.749 2.149 - 4TET H67 167 3.038 1.878 2.294 - 4TET H68 168 2.975 2.106 2.366 - 4TET H69 169 2.629 2.085 2.121 - 4TET H70 170 2.845 2.298 2.336 - 4TET H71 171 2.556 2.282 2.266 - 4TET H72 172 2.686 2.308 2.075 - 4TET H73 173 2.858 2.305 2.081 - 4TET H74 174 2.777 2.442 2.151 - 4TET H75 175 2.582 1.732 2.302 - 4TET H76 176 2.447 1.777 2.507 - 5CAP C89 177 2.090 2.671 1.989 - 5CAP O9 178 1.959 2.624 1.968 - 5CAP H77 179 2.141 2.695 1.896 - 5CAP H78 180 2.153 2.599 2.043 - 5CAP H79 181 2.087 2.763 2.047 - 6CAP C90 182 2.623 2.062 2.674 - 6CAP C91 183 2.720 2.185 2.663 - 6CAP C92 184 2.865 2.143 2.695 - 6CAP C93 185 2.676 2.273 2.784 - 6CAP O10 186 2.718 2.251 2.538 - 6CAP C94 187 2.608 2.269 2.462 - 6CAP O11 188 2.498 2.303 2.496 - 6CAP H80 189 2.663 1.983 2.611 - 6CAP H81 190 2.521 2.095 2.652 - 6CAP H82 191 2.631 2.016 2.773 - 6CAP H83 192 2.903 2.080 2.615 - 6CAP H84 193 2.867 2.094 2.793 - 6CAP H85 194 2.935 2.227 2.703 - 6CAP H86 195 2.569 2.293 2.786 - 6CAP H87 196 2.699 2.226 2.881 - 6CAP H88 197 2.735 2.366 2.783 - 4.32664 4.32664 4.32664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12000.0 - 197 - 1TET C1 1 1.914 2.364 1.696 - 1TET O1 2 2.011 2.385 1.772 - 1TET C2 3 1.781 2.358 1.757 - 1TET C3 4 1.676 2.297 1.678 - 1TET C4 5 1.540 2.306 1.716 - 1TET C5 6 1.504 2.347 1.844 - 1TET C6 7 1.362 2.342 1.882 - 1TET C7 8 1.313 2.314 2.012 - 1TET C8 9 1.173 2.327 2.033 - 1TET C9 10 1.083 2.356 1.932 - 1TET O2 11 0.959 2.365 1.968 - 1TET C10 12 0.862 2.361 1.862 - 1TET C11 13 1.131 2.391 1.803 - 1TET C12 14 1.269 2.385 1.784 - 1TET C13 15 1.399 2.276 2.128 - 1TET C14 16 1.367 2.327 2.254 - 1TET C15 17 1.448 2.314 2.365 - 1TET C16 18 1.561 2.234 2.348 - 1TET C17 19 1.586 2.158 2.231 - 1TET C18 20 1.509 2.186 2.117 - 1TET C19 21 1.686 2.043 2.232 - 1TET N1 22 1.768 2.046 2.112 - 1TET C20 23 1.615 1.908 2.237 - 1TET C21 24 1.604 2.411 1.923 - 1TET C22 25 1.739 2.410 1.884 - 1TET H1 26 1.685 2.257 1.578 - 1TET H2 27 1.461 2.264 1.656 - 1TET H3 28 1.123 2.302 2.127 - 1TET H4 29 0.869 2.454 1.804 - 1TET H5 30 0.765 2.349 1.913 - 1TET H6 31 0.867 2.273 1.798 - 1TET H7 32 1.078 2.421 1.714 - 1TET H8 33 1.301 2.413 1.684 - 1TET H9 34 1.280 2.389 2.264 - 1TET H10 35 1.436 2.355 2.464 - 1TET H11 36 1.616 2.224 2.442 - 1TET H12 37 1.537 2.139 2.024 - 1TET H13 38 1.751 2.051 2.320 - 1TET H14 39 1.720 2.053 2.023 - 1TET H15 40 1.567 1.876 2.144 - 1TET H16 41 1.544 1.909 2.320 - 1TET H17 42 1.693 1.834 2.254 - 1TET H18 43 1.584 2.456 2.020 - 1TET H19 44 1.809 2.459 1.951 - 2TET C23 45 1.899 2.008 2.108 - 2TET O3 46 1.965 1.996 2.213 - 2TET C24 47 1.965 1.999 1.976 - 2TET C25 48 1.896 2.037 1.860 - 2TET C26 49 1.963 2.036 1.741 - 2TET C27 50 2.093 1.986 1.731 - 2TET C28 51 2.160 1.973 1.595 - 2TET C29 52 2.292 2.021 1.572 - 2TET C30 53 2.348 2.004 1.440 - 2TET C31 54 2.276 1.947 1.335 - 2TET O4 55 2.323 1.930 1.212 - 2TET C32 56 2.449 1.988 1.182 - 2TET C33 57 2.146 1.905 1.363 - 2TET C34 58 2.091 1.914 1.486 - 2TET C35 59 2.387 2.068 1.674 - 2TET C36 60 2.510 2.004 1.685 - 2TET C37 61 2.607 2.047 1.779 - 2TET C38 62 2.576 2.156 1.861 - 2TET C39 63 2.453 2.230 1.850 - 2TET C40 64 2.360 2.183 1.750 - 2TET C41 65 2.431 2.354 1.928 - 2TET N2 66 2.304 2.337 1.999 - 2TET C42 67 2.427 2.471 1.831 - 2TET C43 68 2.155 1.929 1.842 - 2TET C44 69 2.096 1.939 1.966 - 2TET H20 70 1.798 2.077 1.880 - 2TET H21 71 1.913 2.070 1.651 - 2TET H22 72 2.452 2.032 1.427 - 2TET H23 73 2.461 1.980 1.074 - 2TET H24 74 2.525 1.931 1.236 - 2TET H25 75 2.449 2.090 1.220 - 2TET H26 76 2.086 1.864 1.282 - 2TET H27 77 1.989 1.877 1.500 - 2TET H28 78 2.521 1.914 1.626 - 2TET H29 79 2.704 2.001 1.790 - 2TET H30 80 2.648 2.190 1.934 - 2TET H31 81 2.272 2.244 1.739 - 2TET H32 82 2.514 2.373 1.996 - 2TET H33 83 2.214 2.340 1.949 - 2TET H34 84 2.452 2.561 1.887 - 2TET H35 85 2.332 2.479 1.777 - 2TET H36 86 2.506 2.458 1.757 - 2TET H37 87 2.252 1.883 1.831 - 2TET H38 88 2.141 1.892 2.053 - 3TET C45 89 2.288 2.356 2.134 - 3TET O5 90 2.390 2.364 2.203 - 3TET C46 91 2.158 2.384 2.186 - 3TET C47 92 2.034 2.339 2.131 - 3TET C48 93 1.914 2.369 2.196 - 3TET C49 94 1.914 2.453 2.308 - 3TET C50 95 1.789 2.495 2.368 - 3TET C51 96 1.760 2.487 2.506 - 3TET C52 97 1.644 2.542 2.561 - 3TET C53 98 1.553 2.610 2.477 - 3TET O6 99 1.447 2.665 2.538 - 3TET C54 100 1.369 2.762 2.470 - 3TET C55 101 1.580 2.619 2.343 - 3TET C56 102 1.689 2.555 2.283 - 3TET C57 103 1.841 2.406 2.606 - 3TET C58 104 1.856 2.464 2.727 - 3TET C59 105 1.917 2.392 2.826 - 3TET C60 106 1.969 2.269 2.796 - 3TET C61 107 1.958 2.210 2.668 - 3TET C62 108 1.890 2.284 2.571 - 3TET C63 109 2.012 2.076 2.643 - 3TET N3 110 2.115 2.066 2.534 - 3TET C64 111 1.903 1.973 2.612 - 3TET C65 112 2.029 2.501 2.369 - 3TET C66 113 2.150 2.463 2.305 - 3TET H39 114 2.035 2.282 2.038 - 3TET H40 115 1.819 2.341 2.150 - 3TET H41 116 1.613 2.541 2.665 - 3TET H42 117 1.287 2.798 2.534 - 3TET H43 118 1.323 2.724 2.379 - 3TET H44 119 1.435 2.844 2.443 - 3TET H45 120 1.512 2.671 2.277 - 3TET H46 121 1.710 2.561 2.177 - 3TET H47 122 1.810 2.559 2.751 - 3TET H48 123 1.930 2.444 2.920 - 3TET H49 124 2.020 2.218 2.877 - 3TET H50 125 1.873 2.250 2.468 - 3TET H51 126 2.055 2.041 2.736 - 3TET H52 127 2.084 2.076 2.437 - 3TET H53 128 1.835 1.953 2.695 - 3TET H54 129 1.952 1.877 2.596 - 3TET H55 130 1.855 2.003 2.518 - 3TET H56 131 2.028 2.567 2.455 - 3TET H57 132 2.243 2.491 2.356 - 4TET C67 133 2.244 2.012 2.549 - 4TET O7 134 2.284 1.992 2.661 - 4TET C68 135 2.323 1.969 2.438 - 4TET C69 136 2.292 2.008 2.305 - 4TET C70 137 2.373 1.961 2.196 - 4TET C71 138 2.480 1.876 2.221 - 4TET C72 139 2.548 1.817 2.110 - 4TET C73 140 2.686 1.824 2.091 - 4TET C74 141 2.744 1.740 1.991 - 4TET C75 142 2.666 1.656 1.916 - 4TET O8 143 2.736 1.576 1.826 - 4TET C76 144 2.660 1.487 1.742 - 4TET C77 145 2.525 1.655 1.923 - 4TET C78 146 2.464 1.745 2.018 - 4TET C79 147 2.769 1.909 2.178 - 4TET C80 148 2.891 1.858 2.235 - 4TET C81 149 2.970 1.931 2.324 - 4TET C82 150 2.939 2.066 2.350 - 4TET C83 151 2.819 2.123 2.299 - 4TET C84 152 2.739 2.043 2.212 - 4TET C85 153 2.804 2.272 2.310 - 4TET N4 154 2.683 2.306 2.379 - 4TET C86 155 2.794 2.347 2.179 - 4TET C87 156 2.509 1.836 2.349 - 4TET C88 157 2.437 1.884 2.460 - 4TET H58 158 2.205 2.068 2.281 - 4TET H59 159 2.354 2.000 2.095 - 4TET H60 160 2.851 1.750 1.976 - 4TET H61 161 2.728 1.421 1.689 - 4TET H62 162 2.599 1.546 1.671 - 4TET H63 163 2.590 1.423 1.796 - 4TET H64 164 2.459 1.586 1.871 - 4TET H65 165 2.356 1.740 2.029 - 4TET H66 166 2.920 1.757 2.210 - 4TET H67 167 3.059 1.884 2.366 - 4TET H68 168 2.998 2.122 2.421 - 4TET H69 169 2.648 2.085 2.171 - 4TET H70 170 2.898 2.304 2.357 - 4TET H71 171 2.597 2.318 2.326 - 4TET H72 172 2.700 2.336 2.122 - 4TET H73 173 2.871 2.319 2.107 - 4TET H74 174 2.801 2.454 2.202 - 4TET H75 175 2.596 1.779 2.381 - 4TET H76 176 2.475 1.852 2.557 - 5CAP C89 177 2.044 2.340 1.497 - 5CAP O9 178 1.917 2.334 1.561 - 5CAP H77 179 2.028 2.330 1.389 - 5CAP H78 180 2.110 2.259 1.532 - 5CAP H79 181 2.102 2.432 1.511 - 6CAP C90 182 2.637 2.056 2.645 - 6CAP C91 183 2.743 2.159 2.687 - 6CAP C92 184 2.874 2.085 2.714 - 6CAP C93 185 2.700 2.225 2.813 - 6CAP O10 186 2.781 2.261 2.589 - 6CAP C94 187 2.679 2.316 2.516 - 6CAP O11 188 2.580 2.371 2.561 - 6CAP H80 189 2.673 1.997 2.562 - 6CAP H81 190 2.544 2.111 2.623 - 6CAP H82 191 2.613 1.988 2.727 - 6CAP H83 192 2.945 2.089 2.632 - 6CAP H84 193 2.859 1.980 2.741 - 6CAP H85 194 2.927 2.136 2.795 - 6CAP H86 195 2.604 2.274 2.791 - 6CAP H87 196 2.677 2.163 2.900 - 6CAP H88 197 2.766 2.304 2.850 - 4.33158 4.33158 4.33158 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14000.0 - 197 - 1TET C1 1 1.966 2.321 1.532 - 1TET O1 2 2.072 2.295 1.590 - 1TET C2 3 1.866 2.402 1.600 - 1TET C3 4 1.758 2.458 1.541 - 1TET C4 5 1.678 2.552 1.606 - 1TET C5 6 1.699 2.592 1.741 - 1TET C6 7 1.613 2.696 1.798 - 1TET C7 8 1.559 2.690 1.925 - 1TET C8 9 1.471 2.793 1.965 - 1TET C9 10 1.442 2.902 1.885 - 1TET O2 11 1.363 3.011 1.919 - 1TET C10 12 1.376 3.085 2.044 - 1TET C11 13 1.490 2.905 1.752 - 1TET C12 14 1.582 2.805 1.712 - 1TET C13 15 1.585 2.588 2.028 - 1TET C14 16 1.634 2.618 2.158 - 1TET C15 17 1.647 2.516 2.254 - 1TET C16 18 1.618 2.385 2.223 - 1TET C17 19 1.579 2.349 2.097 - 1TET C18 20 1.557 2.454 2.003 - 1TET C19 21 1.564 2.205 2.065 - 1TET N1 22 1.675 2.156 1.982 - 1TET C20 23 1.433 2.171 1.993 - 1TET C21 24 1.807 2.536 1.810 - 1TET C22 25 1.892 2.446 1.738 - 1TET H1 26 1.727 2.426 1.442 - 1TET H2 27 1.599 2.595 1.547 - 1TET H3 28 1.430 2.801 2.065 - 1TET H4 29 1.462 3.153 2.038 - 1TET H5 30 1.386 3.023 2.133 - 1TET H6 31 1.288 3.149 2.056 - 1TET H7 32 1.471 2.984 1.679 - 1TET H8 33 1.621 2.811 1.610 - 1TET H9 34 1.655 2.721 2.183 - 1TET H10 35 1.679 2.546 2.354 - 1TET H11 36 1.629 2.317 2.307 - 1TET H12 37 1.523 2.429 1.903 - 1TET H13 38 1.569 2.151 2.160 - 1TET H14 39 1.701 2.218 1.905 - 1TET H15 40 1.344 2.195 2.052 - 1TET H16 41 1.436 2.064 1.978 - 1TET H17 42 1.423 2.226 1.898 - 1TET H18 43 1.830 2.578 1.908 - 1TET H19 44 1.983 2.407 1.780 - 2TET C23 45 1.729 2.029 1.972 - 2TET O3 46 1.701 1.944 2.052 - 2TET C24 47 1.818 1.992 1.852 - 2TET C25 48 1.829 2.063 1.735 - 2TET C26 49 1.894 2.007 1.625 - 2TET C27 50 1.971 1.893 1.638 - 2TET C28 51 2.051 1.856 1.514 - 2TET C29 52 2.195 1.840 1.527 - 2TET C30 53 2.260 1.794 1.411 - 2TET C31 54 2.193 1.760 1.290 - 2TET O4 55 2.262 1.706 1.178 - 2TET C32 56 2.363 1.609 1.210 - 2TET C33 57 2.056 1.790 1.280 - 2TET C34 58 1.988 1.834 1.390 - 2TET C35 59 2.277 1.868 1.652 - 2TET C36 60 2.373 1.771 1.686 - 2TET C37 61 2.458 1.794 1.798 - 2TET C38 62 2.433 1.902 1.877 - 2TET C39 63 2.335 1.995 1.845 - 2TET C40 64 2.252 1.978 1.734 - 2TET C41 65 2.308 2.108 1.947 - 2TET N2 66 2.210 2.065 2.048 - 2TET C42 67 2.259 2.237 1.879 - 2TET C43 68 1.975 1.827 1.762 - 2TET C44 69 1.895 1.876 1.867 - 2TET H20 70 1.767 2.151 1.724 - 2TET H21 71 1.879 2.054 1.529 - 2TET H22 72 2.368 1.790 1.416 - 2TET H23 73 2.403 1.581 1.112 - 2TET H24 74 2.316 1.521 1.254 - 2TET H25 75 2.433 1.655 1.280 - 2TET H26 76 2.000 1.764 1.191 - 2TET H27 77 1.883 1.860 1.379 - 2TET H28 78 2.383 1.688 1.616 - 2TET H29 79 2.520 1.709 1.822 - 2TET H30 80 2.501 1.922 1.959 - 2TET H31 81 2.170 2.046 1.718 - 2TET H32 82 2.405 2.136 1.987 - 2TET H33 83 2.127 2.016 2.016 - 2TET H34 84 2.321 2.269 1.794 - 2TET H35 85 2.260 2.324 1.945 - 2TET H36 86 2.155 2.225 1.848 - 2TET H37 87 2.043 1.744 1.778 - 2TET H38 88 1.900 1.820 1.959 - 3TET C45 89 2.210 2.115 2.176 - 3TET O5 90 2.295 2.203 2.201 - 3TET C46 91 2.102 2.087 2.266 - 3TET C47 92 1.997 1.991 2.234 - 3TET C48 93 1.890 1.981 2.321 - 3TET C49 94 1.879 2.051 2.438 - 3TET C50 95 1.765 2.038 2.528 - 3TET C51 96 1.782 2.045 2.672 - 3TET C52 97 1.664 2.044 2.751 - 3TET C53 98 1.535 2.024 2.699 - 3TET O6 99 1.422 2.038 2.781 - 3TET C54 100 1.430 2.014 2.920 - 3TET C55 101 1.522 2.025 2.558 - 3TET C56 102 1.632 2.031 2.476 - 3TET C57 103 1.910 2.044 2.749 - 3TET C58 104 1.928 2.135 2.853 - 3TET C59 105 2.044 2.118 2.938 - 3TET C60 106 2.135 2.017 2.917 - 3TET C61 107 2.114 1.927 2.804 - 3TET C62 108 2.005 1.943 2.724 - 3TET C63 109 2.204 1.806 2.784 - 3TET N3 110 2.283 1.825 2.664 - 3TET C64 111 2.117 1.682 2.795 - 3TET C65 112 1.977 2.144 2.465 - 3TET C66 113 2.090 2.159 2.384 - 3TET H39 114 1.991 1.934 2.142 - 3TET H40 115 1.816 1.906 2.291 - 3TET H41 116 1.680 2.038 2.858 - 3TET H42 117 1.482 1.924 2.953 - 3TET H43 118 1.330 2.004 2.964 - 3TET H44 119 1.482 2.098 2.968 - 3TET H45 120 1.424 2.018 2.510 - 3TET H46 121 1.628 2.028 2.367 - 3TET H47 122 1.854 2.213 2.874 - 3TET H48 123 2.066 2.196 3.011 - 3TET H49 124 2.220 2.006 2.983 - 3TET H50 125 1.988 1.869 2.647 - 3TET H51 126 2.269 1.791 2.871 - 3TET H52 127 2.271 1.921 2.630 - 3TET H53 128 2.046 1.701 2.875 - 3TET H54 129 2.184 1.599 2.819 - 3TET H55 130 2.064 1.652 2.704 - 3TET H56 131 1.963 2.212 2.549 - 3TET H57 132 2.169 2.226 2.415 - 4TET C67 133 2.369 1.735 2.607 - 4TET O7 134 2.383 1.630 2.657 - 4TET C68 135 2.455 1.775 2.489 - 4TET C69 136 2.423 1.880 2.410 - 4TET C70 137 2.504 1.915 2.302 - 4TET C71 138 2.609 1.838 2.269 - 4TET C72 139 2.689 1.863 2.147 - 4TET C73 140 2.737 1.992 2.118 - 4TET C74 141 2.810 2.017 2.005 - 4TET C75 142 2.847 1.907 1.916 - 4TET O8 143 2.933 1.940 1.812 - 4TET C76 144 2.923 1.863 1.696 - 4TET C77 145 2.792 1.781 1.947 - 4TET C78 146 2.711 1.758 2.058 - 4TET C79 147 2.718 2.105 2.217 - 4TET C80 148 2.782 2.093 2.339 - 4TET C81 149 2.784 2.199 2.428 - 4TET C82 150 2.711 2.316 2.401 - 4TET C83 151 2.654 2.330 2.271 - 4TET C84 152 2.664 2.226 2.178 - 4TET C85 153 2.558 2.450 2.237 - 4TET N4 154 2.426 2.442 2.298 - 4TET C86 155 2.529 2.465 2.085 - 4TET C87 156 2.649 1.732 2.352 - 4TET C88 157 2.569 1.698 2.461 - 4TET H58 158 2.334 1.936 2.435 - 4TET H59 159 2.475 2.005 2.249 - 4TET H60 160 2.847 2.114 1.972 - 4TET H61 161 2.967 1.765 1.716 - 4TET H62 162 2.974 1.910 1.611 - 4TET H63 163 2.823 1.838 1.661 - 4TET H64 164 2.811 1.692 1.890 - 4TET H65 165 2.675 1.656 2.067 - 4TET H66 166 2.834 2.001 2.367 - 4TET H67 167 2.829 2.187 2.525 - 4TET H68 168 2.702 2.387 2.483 - 4TET H69 169 2.621 2.237 2.079 - 4TET H70 170 2.607 2.539 2.276 - 4TET H71 171 2.369 2.360 2.276 - 4TET H72 172 2.625 2.478 2.035 - 4TET H73 173 2.467 2.554 2.067 - 4TET H74 174 2.472 2.383 2.043 - 4TET H75 175 2.738 1.671 2.341 - 4TET H76 176 2.609 1.611 2.513 - 5CAP C89 177 2.032 2.202 1.347 - 5CAP O9 178 1.933 2.284 1.406 - 5CAP H77 179 2.122 2.263 1.327 - 5CAP H78 180 1.995 2.158 1.255 - 5CAP H79 181 2.066 2.123 1.415 - 6CAP C90 182 2.562 2.776 2.587 - 6CAP C91 183 2.441 2.684 2.572 - 6CAP C92 184 2.313 2.759 2.532 - 6CAP C93 185 2.427 2.621 2.714 - 6CAP O10 186 2.483 2.593 2.470 - 6CAP C94 187 2.397 2.498 2.421 - 6CAP O11 188 2.295 2.459 2.475 - 6CAP H80 189 2.653 2.722 2.619 - 6CAP H81 190 2.531 2.849 2.663 - 6CAP H82 191 2.584 2.832 2.496 - 6CAP H83 192 2.324 2.812 2.437 - 6CAP H84 193 2.283 2.839 2.600 - 6CAP H85 194 2.235 2.683 2.539 - 6CAP H86 195 2.521 2.579 2.750 - 6CAP H87 196 2.391 2.694 2.788 - 6CAP H88 197 2.354 2.539 2.711 - 4.33287 4.33287 4.33287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16000.0 - 197 - 1TET C1 1 2.050 2.414 1.633 - 1TET O1 2 2.149 2.470 1.679 - 1TET C2 3 1.914 2.469 1.666 - 1TET C3 4 1.799 2.434 1.587 - 1TET C4 5 1.672 2.493 1.603 - 1TET C5 6 1.658 2.590 1.710 - 1TET C6 7 1.532 2.663 1.729 - 1TET C7 8 1.459 2.675 1.848 - 1TET C8 9 1.344 2.757 1.843 - 1TET C9 10 1.298 2.823 1.728 - 1TET O2 11 1.187 2.897 1.739 - 1TET C10 12 1.099 2.890 1.624 - 1TET C11 13 1.382 2.811 1.608 - 1TET C12 14 1.490 2.723 1.613 - 1TET C13 15 1.503 2.617 1.972 - 1TET C14 16 1.538 2.712 2.069 - 1TET C15 17 1.557 2.675 2.201 - 1TET C16 18 1.548 2.536 2.232 - 1TET C17 19 1.533 2.437 2.137 - 1TET C18 20 1.509 2.483 2.006 - 1TET C19 21 1.542 2.289 2.163 - 1TET N1 22 1.640 2.233 2.068 - 1TET C20 23 1.405 2.229 2.157 - 1TET C21 24 1.765 2.599 1.801 - 1TET C22 25 1.890 2.548 1.778 - 1TET H1 26 1.812 2.359 1.510 - 1TET H2 27 1.590 2.476 1.535 - 1TET H3 28 1.287 2.776 1.933 - 1TET H4 29 1.006 2.943 1.650 - 1TET H5 30 1.066 2.787 1.606 - 1TET H6 31 1.155 2.918 1.535 - 1TET H7 32 1.363 2.866 1.516 - 1TET H8 33 1.555 2.720 1.526 - 1TET H9 34 1.545 2.813 2.031 - 1TET H10 35 1.581 2.748 2.278 - 1TET H11 36 1.576 2.504 2.332 - 1TET H12 37 1.494 2.408 1.928 - 1TET H13 38 1.576 2.274 2.267 - 1TET H14 39 1.680 2.301 2.004 - 1TET H15 40 1.337 2.276 2.086 - 1TET H16 41 1.356 2.236 2.255 - 1TET H17 42 1.406 2.121 2.142 - 1TET H18 43 1.772 2.652 1.896 - 1TET H19 44 1.975 2.559 1.846 - 2TET C23 45 1.701 2.107 2.072 - 2TET O3 46 1.663 2.024 2.150 - 2TET C24 47 1.778 2.070 1.954 - 2TET C25 48 1.796 2.154 1.838 - 2TET C26 49 1.863 2.105 1.726 - 2TET C27 50 1.922 1.983 1.728 - 2TET C28 51 1.975 1.924 1.601 - 2TET C29 52 2.103 1.866 1.577 - 2TET C30 53 2.127 1.807 1.455 - 2TET C31 54 2.031 1.801 1.355 - 2TET O4 55 2.075 1.747 1.239 - 2TET C32 56 2.009 1.799 1.123 - 2TET C33 57 1.905 1.857 1.381 - 2TET C34 58 1.875 1.915 1.505 - 2TET C35 59 2.214 1.862 1.681 - 2TET C36 60 2.307 1.766 1.683 - 2TET C37 61 2.407 1.763 1.775 - 2TET C38 62 2.425 1.866 1.866 - 2TET C39 63 2.337 1.979 1.865 - 2TET C40 64 2.231 1.970 1.770 - 2TET C41 65 2.357 2.090 1.962 - 2TET N2 66 2.252 2.089 2.066 - 2TET C42 67 2.351 2.226 1.901 - 2TET C43 68 1.911 1.899 1.838 - 2TET C44 69 1.847 1.948 1.955 - 2TET H20 70 1.760 2.257 1.838 - 2TET H21 71 1.861 2.169 1.638 - 2TET H22 72 2.225 1.770 1.428 - 2TET H23 73 2.080 1.801 1.040 - 2TET H24 74 1.988 1.905 1.144 - 2TET H25 75 1.916 1.752 1.090 - 2TET H26 76 1.826 1.860 1.306 - 2TET H27 77 1.775 1.952 1.522 - 2TET H28 78 2.295 1.680 1.619 - 2TET H29 79 2.479 1.682 1.783 - 2TET H30 80 2.510 1.860 1.933 - 2TET H31 81 2.156 2.047 1.774 - 2TET H32 82 2.456 2.081 2.006 - 2TET H33 83 2.158 2.082 2.027 - 2TET H34 84 2.385 2.299 1.973 - 2TET H35 85 2.252 2.247 1.860 - 2TET H36 86 2.424 2.233 1.820 - 2TET H37 87 1.948 1.797 1.846 - 2TET H38 88 1.849 1.893 2.048 - 3TET C45 89 2.279 2.092 2.203 - 3TET O5 90 2.393 2.111 2.242 - 3TET C46 91 2.170 2.081 2.308 - 3TET C47 92 2.051 2.008 2.279 - 3TET C48 93 1.949 2.004 2.372 - 3TET C49 94 1.957 2.065 2.501 - 3TET C50 95 1.838 2.048 2.589 - 3TET C51 96 1.844 1.993 2.715 - 3TET C52 97 1.733 1.992 2.800 - 3TET C53 98 1.605 2.033 2.757 - 3TET O6 99 1.500 2.028 2.847 - 3TET C54 100 1.378 2.095 2.810 - 3TET C55 101 1.592 2.084 2.628 - 3TET C56 102 1.709 2.090 2.545 - 3TET C57 103 1.977 1.964 2.786 - 3TET C58 104 2.024 2.039 2.893 - 3TET C59 105 2.137 1.999 2.958 - 3TET C60 106 2.214 1.891 2.911 - 3TET C61 107 2.172 1.813 2.798 - 3TET C62 108 2.053 1.858 2.739 - 3TET C63 109 2.248 1.691 2.750 - 3TET N3 110 2.349 1.719 2.654 - 3TET C64 111 2.161 1.583 2.691 - 3TET C65 112 2.072 2.136 2.533 - 3TET C66 113 2.180 2.136 2.442 - 3TET H39 114 2.037 1.961 2.182 - 3TET H40 115 1.857 1.950 2.347 - 3TET H41 116 1.732 1.954 2.902 - 3TET H42 117 1.323 2.041 2.732 - 3TET H43 118 1.396 2.195 2.770 - 3TET H44 119 1.313 2.104 2.898 - 3TET H45 120 1.499 2.125 2.589 - 3TET H46 121 1.706 2.127 2.444 - 3TET H47 122 1.976 2.132 2.922 - 3TET H48 123 2.167 2.058 3.044 - 3TET H49 124 2.306 1.857 2.957 - 3TET H50 125 2.016 1.798 2.656 - 3TET H51 126 2.299 1.651 2.837 - 3TET H52 127 2.321 1.720 2.556 - 3TET H53 128 2.079 1.554 2.756 - 3TET H54 129 2.220 1.494 2.668 - 3TET H55 130 2.127 1.609 2.590 - 3TET H56 131 2.076 2.196 2.624 - 3TET H57 132 2.264 2.198 2.473 - 4TET C67 133 2.482 1.746 2.681 - 4TET O7 134 2.524 1.729 2.794 - 4TET C68 135 2.565 1.772 2.562 - 4TET C69 136 2.510 1.836 2.450 - 4TET C70 137 2.584 1.851 2.332 - 4TET C71 138 2.718 1.810 2.322 - 4TET C72 139 2.784 1.826 2.192 - 4TET C73 140 2.810 1.955 2.129 - 4TET C74 141 2.858 1.959 1.999 - 4TET C75 142 2.881 1.841 1.926 - 4TET O8 143 2.918 1.858 1.799 - 4TET C76 144 3.010 1.759 1.749 - 4TET C77 145 2.855 1.719 1.989 - 4TET C78 146 2.810 1.710 2.117 - 4TET C79 147 2.812 2.078 2.215 - 4TET C80 148 2.898 2.079 2.322 - 4TET C81 149 2.917 2.195 2.398 - 4TET C82 150 2.840 2.301 2.374 - 4TET C83 151 2.749 2.304 2.274 - 4TET C84 152 2.735 2.192 2.190 - 4TET C85 153 2.661 2.429 2.265 - 4TET N4 154 2.518 2.392 2.261 - 4TET C86 155 2.697 2.513 2.146 - 4TET C87 156 2.780 1.756 2.437 - 4TET C88 157 2.702 1.735 2.553 - 4TET H58 158 2.404 1.861 2.448 - 4TET H59 159 2.543 1.905 2.248 - 4TET H60 160 2.881 2.057 1.959 - 4TET H61 161 2.962 1.662 1.736 - 4TET H62 162 3.097 1.746 1.815 - 4TET H63 163 3.046 1.794 1.652 - 4TET H64 164 2.876 1.626 1.937 - 4TET H65 165 2.791 1.612 2.160 - 4TET H66 166 2.953 1.987 2.334 - 4TET H67 167 2.995 2.202 2.473 - 4TET H68 168 2.858 2.386 2.439 - 4TET H69 169 2.669 2.191 2.103 - 4TET H70 170 2.679 2.493 2.352 - 4TET H71 171 2.492 2.303 2.217 - 4TET H72 172 2.805 2.529 2.147 - 4TET H73 173 2.652 2.613 2.151 - 4TET H74 174 2.663 2.468 2.052 - 4TET H75 175 2.884 1.726 2.437 - 4TET H76 176 2.747 1.695 2.643 - 5CAP C89 177 2.184 2.264 1.522 - 5CAP O9 178 2.056 2.316 1.548 - 5CAP H77 179 2.238 2.332 1.456 - 5CAP H78 180 2.174 2.168 1.470 - 5CAP H79 181 2.235 2.240 1.617 - 6CAP C90 182 2.267 2.736 2.333 - 6CAP C91 183 2.345 2.664 2.449 - 6CAP C92 184 2.249 2.597 2.547 - 6CAP C93 185 2.430 2.767 2.521 - 6CAP O10 186 2.446 2.573 2.391 - 6CAP C94 187 2.415 2.462 2.312 - 6CAP O11 188 2.300 2.422 2.296 - 6CAP H80 189 2.233 2.835 2.367 - 6CAP H81 190 2.177 2.685 2.301 - 6CAP H82 191 2.331 2.746 2.245 - 6CAP H83 192 2.307 2.541 2.622 - 6CAP H84 193 2.174 2.535 2.498 - 6CAP H85 194 2.193 2.676 2.600 - 6CAP H86 195 2.496 2.821 2.452 - 6CAP H87 196 2.359 2.835 2.568 - 6CAP H88 197 2.492 2.720 2.598 - 4.34343 4.34343 4.34343 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20000.0 - 197 - 1TET C1 1 1.945 2.408 1.715 - 1TET O1 2 2.033 2.422 1.801 - 1TET C2 3 1.807 2.400 1.759 - 1TET C3 4 1.704 2.345 1.683 - 1TET C4 5 1.577 2.337 1.727 - 1TET C5 6 1.540 2.389 1.850 - 1TET C6 7 1.403 2.404 1.890 - 1TET C7 8 1.353 2.381 2.023 - 1TET C8 9 1.208 2.383 2.045 - 1TET C9 10 1.123 2.427 1.945 - 1TET O2 11 0.993 2.434 1.973 - 1TET C10 12 0.910 2.336 1.927 - 1TET C11 13 1.172 2.460 1.823 - 1TET C12 14 1.309 2.442 1.798 - 1TET C13 15 1.432 2.330 2.137 - 1TET C14 16 1.422 2.383 2.267 - 1TET C15 17 1.496 2.328 2.367 - 1TET C16 18 1.576 2.212 2.355 - 1TET C17 19 1.587 2.159 2.225 - 1TET C18 20 1.513 2.216 2.118 - 1TET C19 21 1.669 2.032 2.214 - 1TET N1 22 1.742 2.031 2.089 - 1TET C20 23 1.586 1.903 2.237 - 1TET C21 24 1.642 2.438 1.933 - 1TET C22 25 1.778 2.440 1.891 - 1TET H1 26 1.718 2.301 1.584 - 1TET H2 27 1.504 2.294 1.660 - 1TET H3 28 1.168 2.348 2.140 - 1TET H4 29 0.970 2.260 1.875 - 1TET H5 30 0.837 2.378 1.855 - 1TET H6 31 0.859 2.294 2.014 - 1TET H7 32 1.105 2.487 1.742 - 1TET H8 33 1.344 2.458 1.696 - 1TET H9 34 1.355 2.463 2.295 - 1TET H10 35 1.493 2.374 2.465 - 1TET H11 36 1.629 2.171 2.440 - 1TET H12 37 1.510 2.167 2.021 - 1TET H13 38 1.728 2.047 2.305 - 1TET H14 39 1.695 2.059 2.003 - 1TET H15 40 1.529 1.923 2.329 - 1TET H16 41 1.649 1.815 2.255 - 1TET H17 42 1.509 1.881 2.162 - 1TET H18 43 1.618 2.499 2.019 - 1TET H19 44 1.855 2.483 1.954 - 2TET C23 45 1.870 1.982 2.080 - 2TET O3 46 1.935 1.956 2.183 - 2TET C24 47 1.937 1.987 1.951 - 2TET C25 48 1.885 2.053 1.835 - 2TET C26 49 1.954 2.053 1.717 - 2TET C27 50 2.090 1.990 1.707 - 2TET C28 51 2.152 1.971 1.575 - 2TET C29 52 2.291 1.988 1.554 - 2TET C30 53 2.340 1.944 1.428 - 2TET C31 54 2.260 1.885 1.336 - 2TET O4 55 2.318 1.867 1.212 - 2TET C32 56 2.258 1.765 1.129 - 2TET C33 57 2.126 1.866 1.362 - 2TET C34 58 2.079 1.907 1.484 - 2TET C35 59 2.381 2.034 1.661 - 2TET C36 60 2.510 1.978 1.663 - 2TET C37 61 2.601 2.023 1.755 - 2TET C38 62 2.574 2.136 1.833 - 2TET C39 63 2.447 2.197 1.830 - 2TET C40 64 2.351 2.144 1.741 - 2TET C41 65 2.429 2.329 1.900 - 2TET N2 66 2.321 2.319 1.997 - 2TET C42 67 2.391 2.448 1.812 - 2TET C43 68 2.142 1.927 1.822 - 2TET C44 69 2.067 1.935 1.940 - 2TET H20 70 1.785 2.099 1.832 - 2TET H21 71 1.908 2.102 1.633 - 2TET H22 72 2.443 1.968 1.401 - 2TET H23 73 2.225 1.678 1.187 - 2TET H24 74 2.333 1.725 1.062 - 2TET H25 75 2.171 1.798 1.071 - 2TET H26 76 2.063 1.823 1.286 - 2TET H27 77 1.976 1.889 1.509 - 2TET H28 78 2.542 1.900 1.594 - 2TET H29 79 2.699 1.977 1.763 - 2TET H30 80 2.654 2.176 1.892 - 2TET H31 81 2.257 2.197 1.727 - 2TET H32 82 2.522 2.361 1.947 - 2TET H33 83 2.244 2.382 1.975 - 2TET H34 84 2.471 2.456 1.738 - 2TET H35 85 2.387 2.542 1.866 - 2TET H36 86 2.292 2.428 1.768 - 2TET H37 87 2.238 1.877 1.820 - 2TET H38 88 2.128 1.892 2.018 - 3TET C45 89 2.332 2.286 2.131 - 3TET O5 90 2.445 2.268 2.168 - 3TET C46 91 2.213 2.297 2.211 - 3TET C47 92 2.087 2.284 2.152 - 3TET C48 93 1.971 2.327 2.219 - 3TET C49 94 1.983 2.385 2.351 - 3TET C50 95 1.864 2.450 2.417 - 3TET C51 96 1.823 2.426 2.546 - 3TET C52 97 1.720 2.504 2.597 - 3TET C53 98 1.653 2.602 2.523 - 3TET O6 99 1.565 2.673 2.596 - 3TET C54 100 1.472 2.765 2.529 - 3TET C55 101 1.693 2.622 2.389 - 3TET C56 102 1.792 2.536 2.334 - 3TET C57 103 1.878 2.328 2.638 - 3TET C58 104 1.910 2.365 2.771 - 3TET C59 105 1.973 2.274 2.855 - 3TET C60 106 2.002 2.146 2.804 - 3TET C61 107 1.960 2.105 2.676 - 3TET C62 108 1.900 2.197 2.592 - 3TET C63 109 1.991 1.964 2.630 - 3TET N3 110 2.093 1.973 2.523 - 3TET C64 111 1.871 1.895 2.579 - 3TET C65 112 2.111 2.382 2.421 - 3TET C66 113 2.224 2.337 2.350 - 3TET H39 114 2.079 2.236 2.055 - 3TET H40 115 1.874 2.331 2.171 - 3TET H41 116 1.676 2.488 2.695 - 3TET H42 117 1.513 2.842 2.464 - 3TET H43 118 1.414 2.816 2.606 - 3TET H44 119 1.407 2.714 2.459 - 3TET H45 120 1.641 2.686 2.319 - 3TET H46 121 1.824 2.547 2.230 - 3TET H47 122 1.897 2.468 2.801 - 3TET H48 123 1.996 2.309 2.955 - 3TET H49 124 2.061 2.075 2.863 - 3TET H50 125 1.886 2.172 2.487 - 3TET H51 126 2.026 1.903 2.713 - 3TET H52 127 2.073 2.002 2.428 - 3TET H53 128 1.796 1.898 2.658 - 3TET H54 129 1.888 1.789 2.554 - 3TET H55 130 1.839 1.949 2.489 - 3TET H56 131 2.117 2.407 2.527 - 3TET H57 132 2.324 2.322 2.389 - 4TET C67 133 2.227 1.932 2.550 - 4TET O7 134 2.261 1.896 2.664 - 4TET C68 135 2.319 1.930 2.432 - 4TET C69 136 2.290 1.988 2.310 - 4TET C70 137 2.367 1.956 2.194 - 4TET C71 138 2.475 1.869 2.206 - 4TET C72 139 2.555 1.829 2.083 - 4TET C73 140 2.693 1.842 2.082 - 4TET C74 141 2.766 1.774 1.981 - 4TET C75 142 2.698 1.702 1.881 - 4TET O8 143 2.755 1.640 1.771 - 4TET C76 144 2.889 1.659 1.742 - 4TET C77 145 2.555 1.697 1.889 - 4TET C78 146 2.486 1.757 1.994 - 4TET C79 147 2.772 1.924 2.176 - 4TET C80 148 2.863 1.867 2.262 - 4TET C81 149 2.947 1.943 2.350 - 4TET C82 150 2.920 2.081 2.356 - 4TET C83 151 2.823 2.138 2.271 - 4TET C84 152 2.749 2.062 2.183 - 4TET C85 153 2.810 2.294 2.276 - 4TET N4 154 2.679 2.322 2.346 - 4TET C86 155 2.820 2.360 2.147 - 4TET C87 156 2.519 1.827 2.335 - 4TET C88 157 2.438 1.854 2.445 - 4TET H58 158 2.201 2.047 2.291 - 4TET H59 159 2.350 2.000 2.096 - 4TET H60 160 2.874 1.787 1.976 - 4TET H61 161 2.912 1.764 1.762 - 4TET H62 162 2.905 1.629 1.639 - 4TET H63 163 2.951 1.600 1.812 - 4TET H64 164 2.506 1.647 1.806 - 4TET H65 165 2.378 1.747 1.985 - 4TET H66 166 2.878 1.758 2.262 - 4TET H67 167 3.014 1.877 2.403 - 4TET H68 168 2.982 2.137 2.426 - 4TET H69 169 2.674 2.116 2.127 - 4TET H70 170 2.894 2.335 2.333 - 4TET H71 171 2.599 2.286 2.293 - 4TET H72 172 2.732 2.333 2.088 - 4TET H73 173 2.904 2.316 2.091 - 4TET H74 174 2.824 2.468 2.152 - 4TET H75 175 2.601 1.757 2.347 - 4TET H76 176 2.458 1.806 2.541 - 5CAP C89 177 2.099 2.404 1.539 - 5CAP O9 178 1.964 2.406 1.582 - 5CAP H77 179 2.135 2.301 1.542 - 5CAP H78 180 2.158 2.466 1.605 - 5CAP H79 181 2.107 2.443 1.437 - 6CAP C90 182 2.550 2.177 2.728 - 6CAP C91 183 2.498 2.312 2.661 - 6CAP C92 184 2.539 2.445 2.732 - 6CAP C93 185 2.349 2.305 2.680 - 6CAP O10 186 2.531 2.312 2.521 - 6CAP C94 187 2.660 2.317 2.483 - 6CAP O11 188 2.754 2.318 2.559 - 6CAP H80 189 2.498 2.097 2.676 - 6CAP H81 190 2.513 2.182 2.831 - 6CAP H82 191 2.659 2.173 2.726 - 6CAP H83 192 2.524 2.535 2.671 - 6CAP H84 193 2.645 2.439 2.755 - 6CAP H85 194 2.488 2.453 2.829 - 6CAP H86 195 2.322 2.289 2.785 - 6CAP H87 196 2.308 2.401 2.647 - 6CAP H88 197 2.305 2.229 2.615 - 4.33238 4.33238 4.33238 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24000.0 - 197 - 1TET C1 1 1.791 2.420 1.522 - 1TET O1 2 1.904 2.379 1.533 - 1TET C2 3 1.742 2.516 1.624 - 1TET C3 4 1.622 2.582 1.604 - 1TET C4 5 1.571 2.669 1.701 - 1TET C5 6 1.633 2.698 1.823 - 1TET C6 7 1.568 2.790 1.922 - 1TET C7 8 1.553 2.749 2.057 - 1TET C8 9 1.504 2.839 2.150 - 1TET C9 10 1.464 2.971 2.114 - 1TET O2 11 1.416 3.067 2.206 - 1TET C10 12 1.434 3.026 2.344 - 1TET C11 13 1.467 3.006 1.978 - 1TET C12 14 1.509 2.913 1.880 - 1TET C13 15 1.587 2.615 2.112 - 1TET C14 16 1.664 2.605 2.232 - 1TET C15 17 1.707 2.483 2.278 - 1TET C16 18 1.684 2.368 2.206 - 1TET C17 19 1.613 2.369 2.086 - 1TET C18 20 1.568 2.493 2.038 - 1TET C19 21 1.592 2.236 2.011 - 1TET N1 22 1.716 2.184 1.962 - 1TET C20 23 1.502 2.244 1.890 - 1TET C21 24 1.760 2.639 1.843 - 1TET C22 25 1.808 2.547 1.745 - 1TET H1 26 1.562 2.567 1.515 - 1TET H2 27 1.472 2.707 1.676 - 1TET H3 28 1.482 2.804 2.249 - 1TET H4 29 1.363 2.949 2.376 - 1TET H5 30 1.410 3.118 2.397 - 1TET H6 31 1.537 3.005 2.371 - 1TET H7 32 1.442 3.108 1.950 - 1TET H8 33 1.510 2.932 1.774 - 1TET H9 34 1.698 2.697 2.277 - 1TET H10 35 1.774 2.480 2.364 - 1TET H11 36 1.727 2.275 2.238 - 1TET H12 37 1.512 2.502 1.947 - 1TET H13 38 1.546 2.168 2.084 - 1TET H14 39 1.764 2.246 1.896 - 1TET H15 40 1.471 2.144 1.857 - 1TET H16 41 1.552 2.295 1.807 - 1TET H17 42 1.411 2.301 1.914 - 1TET H18 43 1.815 2.671 1.931 - 1TET H19 44 1.903 2.497 1.761 - 2TET C23 45 1.753 2.054 1.960 - 2TET O3 46 1.697 1.967 2.030 - 2TET C24 47 1.855 2.006 1.866 - 2TET C25 48 1.880 2.078 1.752 - 2TET C26 49 1.972 2.026 1.654 - 2TET C27 50 2.036 1.899 1.673 - 2TET C28 51 2.120 1.845 1.564 - 2TET C29 52 2.258 1.823 1.588 - 2TET C30 53 2.335 1.777 1.479 - 2TET C31 54 2.283 1.740 1.353 - 2TET O4 55 2.376 1.701 1.260 - 2TET C32 56 2.338 1.591 1.179 - 2TET C33 57 2.148 1.765 1.330 - 2TET C34 58 2.073 1.818 1.432 - 2TET C35 59 2.330 1.849 1.715 - 2TET C36 60 2.430 1.756 1.748 - 2TET C37 61 2.506 1.770 1.868 - 2TET C38 62 2.484 1.882 1.946 - 2TET C39 63 2.380 1.974 1.916 - 2TET C40 64 2.307 1.956 1.798 - 2TET C41 65 2.360 2.104 1.997 - 2TET N2 66 2.244 2.091 2.076 - 2TET C42 67 2.357 2.235 1.910 - 2TET C43 68 2.014 1.831 1.790 - 2TET C44 69 1.926 1.886 1.885 - 2TET H20 70 1.834 2.176 1.738 - 2TET H21 71 1.978 2.077 1.558 - 2TET H22 72 2.439 1.753 1.489 - 2TET H23 73 2.423 1.549 1.125 - 2TET H24 74 2.262 1.619 1.105 - 2TET H25 75 2.295 1.507 1.235 - 2TET H26 76 2.102 1.740 1.235 - 2TET H27 77 1.972 1.847 1.407 - 2TET H28 78 2.446 1.660 1.699 - 2TET H29 79 2.579 1.696 1.900 - 2TET H30 80 2.550 1.901 2.030 - 2TET H31 81 2.231 2.030 1.775 - 2TET H32 82 2.444 2.115 2.067 - 2TET H33 83 2.164 2.053 2.025 - 2TET H34 84 2.335 2.319 1.976 - 2TET H35 85 2.279 2.225 1.833 - 2TET H36 86 2.451 2.254 1.858 - 2TET H37 87 2.069 1.741 1.816 - 2TET H38 88 1.906 1.842 1.982 - 3TET C45 89 2.226 2.136 2.205 - 3TET O5 90 2.317 2.197 2.259 - 3TET C46 91 2.100 2.111 2.272 - 3TET C47 92 2.019 2.002 2.234 - 3TET C48 93 1.896 1.978 2.289 - 3TET C49 94 1.858 2.052 2.400 - 3TET C50 95 1.726 2.023 2.466 - 3TET C51 96 1.714 1.992 2.599 - 3TET C52 97 1.586 1.983 2.652 - 3TET C53 98 1.471 2.004 2.579 - 3TET O6 99 1.358 1.991 2.653 - 3TET C54 100 1.230 2.007 2.590 - 3TET C55 101 1.482 2.034 2.445 - 3TET C56 102 1.611 2.050 2.392 - 3TET C57 103 1.828 1.964 2.690 - 3TET C58 104 1.837 2.041 2.806 - 3TET C59 105 1.945 2.020 2.899 - 3TET C60 106 2.042 1.918 2.872 - 3TET C61 107 2.032 1.836 2.759 - 3TET C62 108 1.925 1.865 2.668 - 3TET C63 109 2.129 1.720 2.744 - 3TET N3 110 2.222 1.742 2.638 - 3TET C64 111 2.052 1.586 2.726 - 3TET C65 112 1.938 2.159 2.447 - 3TET C66 113 2.061 2.183 2.378 - 3TET H39 114 2.049 1.939 2.150 - 3TET H40 115 1.830 1.898 2.257 - 3TET H41 116 1.577 1.964 2.758 - 3TET H42 117 1.225 1.969 2.487 - 3TET H43 118 1.212 2.116 2.588 - 3TET H44 119 1.157 1.954 2.649 - 3TET H45 120 1.397 2.050 2.380 - 3TET H46 121 1.619 2.068 2.286 - 3TET H47 122 1.772 2.126 2.827 - 3TET H48 123 1.957 2.089 2.982 - 3TET H49 124 2.116 1.909 2.951 - 3TET H50 125 1.921 1.804 2.578 - 3TET H51 126 2.188 1.713 2.835 - 3TET H52 127 2.212 1.826 2.581 - 3TET H53 128 1.977 1.569 2.802 - 3TET H54 129 2.123 1.503 2.738 - 3TET H55 130 2.002 1.585 2.628 - 3TET H56 131 1.904 2.221 2.529 - 3TET H57 132 2.124 2.265 2.415 - 4TET C67 133 2.347 1.683 2.626 - 4TET O7 134 2.367 1.586 2.697 - 4TET C68 135 2.447 1.715 2.530 - 4TET C69 136 2.430 1.823 2.446 - 4TET C70 137 2.521 1.859 2.340 - 4TET C71 138 2.645 1.786 2.323 - 4TET C72 139 2.736 1.812 2.208 - 4TET C73 140 2.781 1.944 2.176 - 4TET C74 141 2.868 1.956 2.059 - 4TET C75 142 2.908 1.845 1.987 - 4TET O8 143 2.988 1.874 1.883 - 4TET C76 144 3.066 1.770 1.832 - 4TET C77 145 2.863 1.722 2.033 - 4TET C78 146 2.775 1.705 2.135 - 4TET C79 147 2.763 2.057 2.260 - 4TET C80 148 2.802 2.049 2.394 - 4TET C81 149 2.789 2.156 2.484 - 4TET C82 150 2.739 2.278 2.431 - 4TET C83 151 2.689 2.283 2.300 - 4TET C84 152 2.698 2.174 2.214 - 4TET C85 153 2.630 2.418 2.257 - 4TET N4 154 2.494 2.416 2.307 - 4TET C86 155 2.642 2.443 2.108 - 4TET C87 156 2.661 1.670 2.408 - 4TET C88 157 2.563 1.636 2.505 - 4TET H58 158 2.339 1.880 2.463 - 4TET H59 159 2.497 1.939 2.273 - 4TET H60 160 2.903 2.055 2.031 - 4TET H61 161 3.000 1.692 1.791 - 4TET H62 162 3.134 1.731 1.909 - 4TET H63 163 3.129 1.812 1.754 - 4TET H64 164 2.900 1.633 1.982 - 4TET H65 165 2.745 1.603 2.158 - 4TET H66 166 2.853 1.958 2.424 - 4TET H67 167 2.820 2.139 2.587 - 4TET H68 168 2.730 2.366 2.493 - 4TET H69 169 2.669 2.173 2.110 - 4TET H70 170 2.693 2.494 2.307 - 4TET H71 171 2.435 2.335 2.287 - 4TET H72 172 2.742 2.425 2.069 - 4TET H73 173 2.616 2.546 2.086 - 4TET H74 174 2.579 2.376 2.048 - 4TET H75 175 2.753 1.616 2.393 - 4TET H76 176 2.588 1.553 2.571 - 5CAP C89 177 1.761 2.325 1.307 - 5CAP O9 178 1.704 2.392 1.417 - 5CAP H77 179 1.804 2.229 1.336 - 5CAP H78 180 1.845 2.380 1.262 - 5CAP H79 181 1.687 2.310 1.227 - 6CAP C90 182 2.407 2.755 2.503 - 6CAP C91 183 2.442 2.771 2.356 - 6CAP C92 184 2.551 2.880 2.341 - 6CAP C93 185 2.318 2.821 2.279 - 6CAP O10 186 2.503 2.648 2.317 - 6CAP C94 187 2.429 2.535 2.317 - 6CAP O11 188 2.309 2.528 2.305 - 6CAP H80 189 2.369 2.849 2.542 - 6CAP H81 190 2.493 2.718 2.560 - 6CAP H82 191 2.328 2.679 2.517 - 6CAP H83 192 2.643 2.838 2.385 - 6CAP H84 193 2.531 2.970 2.399 - 6CAP H85 194 2.567 2.909 2.236 - 6CAP H86 195 2.309 2.927 2.298 - 6CAP H87 196 2.336 2.808 2.172 - 6CAP H88 197 2.226 2.772 2.315 - 4.32334 4.32334 4.32334 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34000.0 - 197 - 1TET C1 1 1.703 2.094 1.581 - 1TET O1 2 1.784 2.182 1.573 - 1TET C2 3 1.582 2.129 1.665 - 1TET C3 4 1.481 2.035 1.683 - 1TET C4 5 1.373 2.068 1.764 - 1TET C5 6 1.359 2.188 1.827 - 1TET C6 7 1.240 2.217 1.913 - 1TET C7 8 1.246 2.267 2.043 - 1TET C8 9 1.126 2.299 2.102 - 1TET C9 10 0.999 2.282 2.037 - 1TET O2 11 0.891 2.337 2.099 - 1TET C10 12 0.764 2.344 2.029 - 1TET C11 13 0.996 2.223 1.905 - 1TET C12 14 1.116 2.185 1.851 - 1TET C13 15 1.370 2.306 2.116 - 1TET C14 16 1.384 2.419 2.189 - 1TET C15 17 1.510 2.452 2.250 - 1TET C16 18 1.612 2.359 2.253 - 1TET C17 19 1.597 2.236 2.190 - 1TET C18 20 1.476 2.215 2.117 - 1TET C19 21 1.698 2.130 2.199 - 1TET N1 22 1.794 2.150 2.086 - 1TET C20 23 1.648 1.982 2.191 - 1TET C21 24 1.461 2.284 1.807 - 1TET C22 25 1.569 2.252 1.731 - 1TET H1 26 1.499 1.937 1.641 - 1TET H2 27 1.303 1.987 1.786 - 1TET H3 28 1.124 2.350 2.197 - 1TET H4 29 0.710 2.428 2.075 - 1TET H5 30 0.701 2.255 2.031 - 1TET H6 31 0.774 2.366 1.922 - 1TET H7 32 0.902 2.202 1.856 - 1TET H8 33 1.110 2.141 1.752 - 1TET H9 34 1.303 2.491 2.201 - 1TET H10 35 1.524 2.548 2.297 - 1TET H11 36 1.705 2.375 2.306 - 1TET H12 37 1.468 2.116 2.072 - 1TET H13 38 1.743 2.148 2.298 - 1TET H14 39 1.764 2.208 2.008 - 1TET H15 40 1.600 1.960 2.095 - 1TET H16 41 1.569 1.969 2.267 - 1TET H17 42 1.730 1.913 2.210 - 1TET H18 43 1.439 2.381 1.849 - 1TET H19 44 1.654 2.321 1.724 - 2TET C23 45 1.919 2.099 2.077 - 2TET O3 46 1.968 2.048 2.176 - 2TET C24 47 2.003 2.107 1.955 - 2TET C25 48 1.974 2.204 1.863 - 2TET C26 49 2.049 2.206 1.745 - 2TET C27 50 2.149 2.114 1.708 - 2TET C28 51 2.212 2.128 1.569 - 2TET C29 52 2.353 2.098 1.541 - 2TET C30 53 2.394 2.098 1.407 - 2TET C31 54 2.313 2.145 1.296 - 2TET O4 55 2.369 2.162 1.174 - 2TET C32 56 2.294 2.211 1.060 - 2TET C33 57 2.179 2.175 1.332 - 2TET C34 58 2.128 2.161 1.459 - 2TET C35 59 2.452 2.080 1.654 - 2TET C36 60 2.537 1.970 1.658 - 2TET C37 61 2.627 1.951 1.762 - 2TET C38 62 2.631 2.045 1.860 - 2TET C39 63 2.549 2.155 1.867 - 2TET C40 64 2.461 2.173 1.759 - 2TET C41 65 2.555 2.251 1.980 - 2TET N2 66 2.429 2.268 2.054 - 2TET C42 67 2.605 2.390 1.927 - 2TET C43 68 2.177 2.015 1.803 - 2TET C44 69 2.101 2.012 1.925 - 2TET H20 70 1.889 2.270 1.870 - 2TET H21 71 2.024 2.282 1.672 - 2TET H22 72 2.496 2.069 1.387 - 2TET H23 73 2.258 2.310 1.089 - 2TET H24 74 2.209 2.147 1.035 - 2TET H25 75 2.362 2.210 0.973 - 2TET H26 76 2.105 2.214 1.264 - 2TET H27 77 2.021 2.180 1.466 - 2TET H28 78 2.555 1.897 1.579 - 2TET H29 79 2.684 1.859 1.767 - 2TET H30 80 2.703 2.033 1.941 - 2TET H31 81 2.396 2.259 1.755 - 2TET H32 82 2.630 2.218 2.051 - 2TET H33 83 2.339 2.246 2.011 - 2TET H34 84 2.622 2.464 2.006 - 2TET H35 85 2.533 2.436 1.860 - 2TET H36 86 2.696 2.372 1.869 - 2TET H37 87 2.258 1.947 1.779 - 2TET H38 88 2.134 1.934 1.993 - 3TET C45 89 2.419 2.319 2.179 - 3TET O5 90 2.514 2.350 2.249 - 3TET C46 91 2.284 2.351 2.237 - 3TET C47 92 2.163 2.347 2.155 - 3TET C48 93 2.044 2.410 2.199 - 3TET C49 94 2.036 2.454 2.334 - 3TET C50 95 1.916 2.522 2.383 - 3TET C51 96 1.854 2.501 2.509 - 3TET C52 97 1.758 2.594 2.556 - 3TET C53 98 1.710 2.698 2.480 - 3TET O6 99 1.614 2.781 2.533 - 3TET C54 100 1.642 2.924 2.501 - 3TET C55 101 1.758 2.709 2.344 - 3TET C56 102 1.865 2.622 2.303 - 3TET C57 103 1.891 2.386 2.599 - 3TET C58 104 1.921 2.411 2.735 - 3TET C59 105 1.962 2.308 2.815 - 3TET C60 106 1.981 2.180 2.766 - 3TET C61 107 1.961 2.152 2.625 - 3TET C62 108 1.912 2.256 2.546 - 3TET C63 109 1.994 2.016 2.574 - 3TET N3 110 2.102 2.033 2.476 - 3TET C64 111 1.875 1.951 2.504 - 3TET C65 112 2.146 2.430 2.414 - 3TET C66 113 2.273 2.386 2.370 - 3TET H39 114 2.163 2.308 2.053 - 3TET H40 115 1.955 2.405 2.137 - 3TET H41 116 1.722 2.567 2.655 - 3TET H42 117 1.550 2.974 2.471 - 3TET H43 118 1.720 2.939 2.426 - 3TET H44 119 1.663 2.978 2.594 - 3TET H45 120 1.716 2.780 2.275 - 3TET H46 121 1.910 2.634 2.205 - 3TET H47 122 1.913 2.508 2.782 - 3TET H48 123 1.974 2.326 2.921 - 3TET H49 124 2.014 2.100 2.832 - 3TET H50 125 1.901 2.235 2.440 - 3TET H51 126 2.025 1.954 2.658 - 3TET H52 127 2.074 2.041 2.378 - 3TET H53 128 1.846 2.002 2.411 - 3TET H54 129 1.785 1.948 2.568 - 3TET H55 130 1.896 1.849 2.474 - 3TET H56 131 2.133 2.456 2.518 - 3TET H57 132 2.365 2.382 2.427 - 4TET C67 133 2.232 1.997 2.506 - 4TET O7 134 2.257 1.973 2.622 - 4TET C68 135 2.329 1.957 2.400 - 4TET C69 136 2.302 1.978 2.269 - 4TET C70 137 2.390 1.935 2.167 - 4TET C71 138 2.501 1.865 2.200 - 4TET C72 139 2.582 1.794 2.104 - 4TET C73 140 2.722 1.792 2.108 - 4TET C74 141 2.794 1.712 2.022 - 4TET C75 142 2.724 1.632 1.926 - 4TET O8 143 2.795 1.560 1.833 - 4TET C76 144 2.728 1.489 1.727 - 4TET C77 145 2.579 1.640 1.918 - 4TET C78 146 2.511 1.715 2.016 - 4TET C79 147 2.798 1.876 2.204 - 4TET C80 148 2.917 1.815 2.262 - 4TET C81 149 2.996 1.884 2.346 - 4TET C82 150 2.965 2.008 2.385 - 4TET C83 151 2.851 2.075 2.336 - 4TET C84 152 2.770 2.011 2.240 - 4TET C85 153 2.827 2.221 2.386 - 4TET N4 154 2.694 2.233 2.439 - 4TET C86 155 2.845 2.323 2.270 - 4TET C87 156 2.523 1.826 2.338 - 4TET C88 157 2.438 1.880 2.438 - 4TET H58 158 2.216 2.032 2.231 - 4TET H59 159 2.372 1.960 2.064 - 4TET H60 160 2.903 1.715 2.031 - 4TET H61 161 2.802 1.439 1.663 - 4TET H62 162 2.674 1.556 1.660 - 4TET H63 163 2.663 1.408 1.761 - 4TET H64 164 2.524 1.585 1.843 - 4TET H65 165 2.402 1.714 2.009 - 4TET H66 166 2.945 1.714 2.233 - 4TET H67 167 3.091 1.842 2.377 - 4TET H68 168 3.038 2.058 2.447 - 4TET H69 169 2.691 2.068 2.192 - 4TET H70 170 2.902 2.242 2.462 - 4TET H71 171 2.622 2.224 2.366 - 4TET H72 172 2.794 2.288 2.180 - 4TET H73 173 2.952 2.334 2.251 - 4TET H74 174 2.804 2.414 2.315 - 4TET H75 175 2.602 1.754 2.358 - 4TET H76 176 2.450 1.859 2.543 - 5CAP C89 177 1.838 1.941 1.450 - 5CAP O9 178 1.715 1.970 1.530 - 5CAP H77 179 1.842 1.985 1.351 - 5CAP H78 180 1.835 1.831 1.440 - 5CAP H79 181 1.925 1.971 1.510 - 6CAP C90 182 2.562 2.410 2.804 - 6CAP C91 183 2.492 2.291 2.726 - 6CAP C92 184 2.345 2.320 2.714 - 6CAP C93 185 2.506 2.160 2.801 - 6CAP O10 186 2.536 2.275 2.590 - 6CAP C94 187 2.668 2.265 2.566 - 6CAP O11 188 2.760 2.271 2.648 - 6CAP H80 189 2.502 2.439 2.890 - 6CAP H81 190 2.570 2.499 2.742 - 6CAP H82 191 2.662 2.379 2.835 - 6CAP H83 192 2.292 2.244 2.656 - 6CAP H84 193 2.341 2.416 2.659 - 6CAP H85 194 2.303 2.330 2.814 - 6CAP H86 195 2.490 2.172 2.908 - 6CAP H87 196 2.444 2.082 2.756 - 6CAP H88 197 2.612 2.132 2.801 - 4.34214 4.34214 4.34214 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38000.0 - 197 - 1TET C1 1 1.562 2.865 1.948 - 1TET O1 2 1.487 2.942 2.012 - 1TET C2 3 1.505 2.734 1.909 - 1TET C3 4 1.582 2.625 1.901 - 1TET C4 5 1.529 2.490 1.890 - 1TET C5 6 1.391 2.473 1.882 - 1TET C6 7 1.325 2.345 1.868 - 1TET C7 8 1.350 2.235 1.962 - 1TET C8 9 1.280 2.117 1.948 - 1TET C9 10 1.179 2.101 1.854 - 1TET O2 11 1.109 1.985 1.858 - 1TET C10 12 1.050 1.947 1.737 - 1TET C11 13 1.150 2.211 1.768 - 1TET C12 14 1.217 2.330 1.776 - 1TET C13 15 1.442 2.241 2.079 - 1TET C14 16 1.428 2.341 2.175 - 1TET C15 17 1.510 2.344 2.283 - 1TET C16 18 1.608 2.241 2.302 - 1TET C17 19 1.621 2.142 2.209 - 1TET C18 20 1.539 2.141 2.092 - 1TET C19 21 1.723 2.028 2.231 - 1TET N1 22 1.793 2.030 2.109 - 1TET C20 23 1.648 1.901 2.255 - 1TET C21 24 1.312 2.591 1.890 - 1TET C22 25 1.364 2.716 1.900 - 1TET H1 26 1.690 2.628 1.906 - 1TET H2 27 1.591 2.400 1.891 - 1TET H3 28 1.301 2.037 2.018 - 1TET H4 29 0.951 1.991 1.724 - 1TET H5 30 1.040 1.839 1.727 - 1TET H6 31 1.115 1.974 1.654 - 1TET H7 32 1.064 2.205 1.702 - 1TET H8 33 1.201 2.404 1.700 - 1TET H9 34 1.347 2.410 2.156 - 1TET H10 35 1.504 2.433 2.345 - 1TET H11 36 1.664 2.241 2.395 - 1TET H12 37 1.549 2.056 2.024 - 1TET H13 38 1.784 2.060 2.315 - 1TET H14 39 1.747 2.079 2.033 - 1TET H15 40 1.581 1.881 2.171 - 1TET H16 41 1.588 1.908 2.346 - 1TET H17 42 1.722 1.820 2.265 - 1TET H18 43 1.206 2.575 1.871 - 1TET H19 44 1.305 2.807 1.893 - 2TET C23 45 1.924 1.989 2.094 - 2TET O3 46 1.983 1.948 2.194 - 2TET C24 47 1.991 1.990 1.965 - 2TET C25 48 1.947 2.080 1.873 - 2TET C26 49 1.994 2.082 1.741 - 2TET C27 50 2.091 1.990 1.699 - 2TET C28 51 2.142 1.989 1.556 - 2TET C29 52 2.282 1.970 1.519 - 2TET C30 53 2.320 1.980 1.390 - 2TET C31 54 2.237 2.006 1.287 - 2TET O4 55 2.284 2.006 1.161 - 2TET C32 56 2.182 1.999 1.063 - 2TET C33 57 2.101 2.034 1.318 - 2TET C34 58 2.055 2.035 1.452 - 2TET C35 59 2.393 1.957 1.614 - 2TET C36 60 2.473 1.844 1.615 - 2TET C37 61 2.577 1.831 1.708 - 2TET C38 62 2.600 1.929 1.801 - 2TET C39 63 2.511 2.037 1.808 - 2TET C40 64 2.406 2.048 1.720 - 2TET C41 65 2.534 2.150 1.913 - 2TET N2 66 2.422 2.163 1.995 - 2TET C42 67 2.564 2.281 1.841 - 2TET C43 68 2.137 1.894 1.797 - 2TET C44 69 2.093 1.896 1.928 - 2TET H20 70 1.876 2.157 1.898 - 2TET H21 71 1.948 2.156 1.675 - 2TET H22 72 2.422 1.986 1.352 - 2TET H23 73 2.114 1.916 1.075 - 2TET H24 74 2.241 1.981 0.972 - 2TET H25 75 2.119 2.088 1.053 - 2TET H26 76 2.025 2.055 1.245 - 2TET H27 77 1.950 2.050 1.474 - 2TET H28 78 2.467 1.764 1.541 - 2TET H29 79 2.645 1.747 1.706 - 2TET H30 80 2.684 1.922 1.870 - 2TET H31 81 2.328 2.123 1.732 - 2TET H32 82 2.627 2.128 1.966 - 2TET H33 83 2.337 2.142 1.942 - 2TET H34 84 2.568 2.366 1.911 - 2TET H35 85 2.486 2.299 1.766 - 2TET H36 86 2.660 2.266 1.791 - 2TET H37 87 2.214 1.822 1.769 - 2TET H38 88 2.129 1.821 1.997 - 3TET C45 89 2.415 2.240 2.109 - 3TET O5 90 2.516 2.280 2.166 - 3TET C46 91 2.283 2.278 2.166 - 3TET C47 92 2.160 2.264 2.100 - 3TET C48 93 2.039 2.315 2.152 - 3TET C49 94 2.034 2.391 2.267 - 3TET C50 95 1.913 2.458 2.312 - 3TET C51 96 1.870 2.470 2.452 - 3TET C52 97 1.761 2.553 2.480 - 3TET C53 98 1.693 2.625 2.380 - 3TET O6 99 1.580 2.697 2.414 - 3TET C54 100 1.558 2.822 2.361 - 3TET C55 101 1.727 2.613 2.245 - 3TET C56 102 1.843 2.530 2.215 - 3TET C57 103 1.922 2.386 2.560 - 3TET C58 104 1.928 2.446 2.687 - 3TET C59 105 1.946 2.363 2.801 - 3TET C60 106 1.980 2.228 2.790 - 3TET C61 107 1.983 2.170 2.661 - 3TET C62 108 1.950 2.252 2.549 - 3TET C63 109 2.018 2.020 2.650 - 3TET N3 110 2.123 2.002 2.551 - 3TET C64 111 1.889 1.942 2.614 - 3TET C65 112 2.154 2.397 2.341 - 3TET C66 113 2.272 2.348 2.291 - 3TET H39 114 2.164 2.212 2.006 - 3TET H40 115 1.944 2.303 2.100 - 3TET H41 116 1.714 2.569 2.577 - 3TET H42 117 1.648 2.882 2.380 - 3TET H43 118 1.480 2.875 2.417 - 3TET H44 119 1.530 2.819 2.256 - 3TET H45 120 1.668 2.673 2.176 - 3TET H46 121 1.874 2.527 2.111 - 3TET H47 122 1.907 2.551 2.702 - 3TET H48 123 1.950 2.415 2.896 - 3TET H49 124 1.997 2.176 2.883 - 3TET H50 125 1.952 2.201 2.454 - 3TET H51 126 2.061 1.992 2.747 - 3TET H52 127 2.078 2.007 2.460 - 3TET H53 128 1.811 1.984 2.679 - 3TET H54 129 1.897 1.834 2.626 - 3TET H55 130 1.860 1.950 2.509 - 3TET H56 131 2.163 2.455 2.432 - 3TET H57 132 2.360 2.375 2.350 - 4TET C67 133 2.254 1.967 2.578 - 4TET O7 134 2.291 1.958 2.693 - 4TET C68 135 2.344 1.937 2.465 - 4TET C69 136 2.304 1.945 2.329 - 4TET C70 137 2.388 1.915 2.221 - 4TET C71 138 2.511 1.858 2.257 - 4TET C72 139 2.589 1.787 2.147 - 4TET C73 140 2.730 1.787 2.133 - 4TET C74 141 2.778 1.694 2.039 - 4TET C75 142 2.708 1.602 1.962 - 4TET O8 143 2.776 1.522 1.869 - 4TET C76 144 2.704 1.448 1.772 - 4TET C77 145 2.568 1.596 1.990 - 4TET C78 146 2.512 1.695 2.075 - 4TET C79 147 2.827 1.867 2.207 - 4TET C80 148 2.945 1.815 2.260 - 4TET C81 149 3.037 1.897 2.328 - 4TET C82 150 3.010 2.033 2.350 - 4TET C83 151 2.885 2.087 2.302 - 4TET C84 152 2.799 2.002 2.229 - 4TET C85 153 2.847 2.233 2.326 - 4TET N4 154 2.715 2.246 2.385 - 4TET C86 155 2.864 2.306 2.192 - 4TET C87 156 2.561 1.854 2.387 - 4TET C88 157 2.468 1.895 2.487 - 4TET H58 158 2.206 1.988 2.309 - 4TET H59 159 2.361 1.911 2.116 - 4TET H60 160 2.885 1.700 2.022 - 4TET H61 161 2.665 1.360 1.825 - 4TET H62 162 2.774 1.414 1.695 - 4TET H63 163 2.617 1.500 1.731 - 4TET H64 164 2.510 1.515 1.945 - 4TET H65 165 2.405 1.683 2.090 - 4TET H66 166 2.965 1.709 2.246 - 4TET H67 167 3.127 1.848 2.365 - 4TET H68 168 3.079 2.091 2.412 - 4TET H69 169 2.701 2.038 2.198 - 4TET H70 170 2.913 2.284 2.396 - 4TET H71 171 2.634 2.265 2.324 - 4TET H72 172 2.800 2.261 2.116 - 4TET H73 173 2.967 2.294 2.158 - 4TET H74 174 2.842 2.413 2.203 - 4TET H75 175 2.658 1.813 2.414 - 4TET H76 176 2.504 1.881 2.589 - 5CAP C89 177 1.747 2.992 2.002 - 5CAP O9 178 1.691 2.888 1.921 - 5CAP H77 179 1.695 3.086 1.981 - 5CAP H78 180 1.851 3.002 1.969 - 5CAP H79 181 1.746 2.971 2.109 - 6CAP C90 182 2.566 2.454 2.740 - 6CAP C91 183 2.513 2.323 2.674 - 6CAP C92 184 2.356 2.338 2.658 - 6CAP C93 185 2.536 2.203 2.770 - 6CAP O10 186 2.562 2.302 2.542 - 6CAP C94 187 2.685 2.255 2.517 - 6CAP O11 188 2.770 2.235 2.599 - 6CAP H80 189 2.515 2.473 2.835 - 6CAP H81 190 2.559 2.523 2.655 - 6CAP H82 191 2.674 2.440 2.762 - 6CAP H83 192 2.303 2.353 2.751 - 6CAP H84 193 2.318 2.249 2.604 - 6CAP H85 194 2.336 2.415 2.584 - 6CAP H86 195 2.470 2.202 2.856 - 6CAP H87 196 2.513 2.111 2.715 - 6CAP H88 197 2.640 2.200 2.803 - 4.34117 4.34117 4.34117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46000.0 - 197 - 1TET C1 1 1.526 2.836 1.953 - 1TET O1 2 1.462 2.939 1.981 - 1TET C2 3 1.451 2.714 1.922 - 1TET C3 4 1.525 2.595 1.893 - 1TET C4 5 1.464 2.470 1.887 - 1TET C5 6 1.324 2.463 1.882 - 1TET C6 7 1.258 2.329 1.872 - 1TET C7 8 1.295 2.221 1.953 - 1TET C8 9 1.243 2.089 1.932 - 1TET C9 10 1.157 2.071 1.818 - 1TET O2 11 1.110 1.944 1.798 - 1TET C10 12 1.061 1.916 1.664 - 1TET C11 13 1.115 2.177 1.741 - 1TET C12 14 1.164 2.306 1.770 - 1TET C13 15 1.389 2.244 2.070 - 1TET C14 16 1.378 2.350 2.155 - 1TET C15 17 1.469 2.370 2.261 - 1TET C16 18 1.580 2.285 2.281 - 1TET C17 19 1.585 2.170 2.198 - 1TET C18 20 1.496 2.154 2.093 - 1TET C19 21 1.700 2.068 2.229 - 1TET N1 22 1.773 2.045 2.106 - 1TET C20 23 1.641 1.936 2.279 - 1TET C21 24 1.248 2.583 1.895 - 1TET C22 25 1.309 2.701 1.924 - 1TET H1 26 1.632 2.594 1.890 - 1TET H2 27 1.531 2.388 1.865 - 1TET H3 28 1.275 2.009 1.997 - 1TET H4 29 1.052 1.807 1.655 - 1TET H5 30 1.136 1.947 1.589 - 1TET H6 31 0.967 1.967 1.645 - 1TET H7 32 1.039 2.164 1.664 - 1TET H8 33 1.130 2.389 1.708 - 1TET H9 34 1.300 2.426 2.142 - 1TET H10 35 1.453 2.456 2.324 - 1TET H11 36 1.639 2.300 2.371 - 1TET H12 37 1.511 2.071 2.025 - 1TET H13 38 1.768 2.114 2.302 - 1TET H14 39 1.715 2.029 2.023 - 1TET H15 40 1.593 1.886 2.194 - 1TET H16 41 1.582 1.956 2.370 - 1TET H17 42 1.725 1.874 2.310 - 1TET H18 43 1.139 2.581 1.899 - 1TET H19 44 1.247 2.787 1.946 - 2TET C23 45 1.902 2.010 2.104 - 2TET O3 46 1.975 1.992 2.204 - 2TET C24 47 1.963 2.007 1.976 - 2TET C25 48 1.913 2.085 1.861 - 2TET C26 49 1.974 2.078 1.739 - 2TET C27 50 2.089 2.001 1.714 - 2TET C28 51 2.140 2.010 1.575 - 2TET C29 52 2.277 2.012 1.540 - 2TET C30 53 2.315 2.009 1.408 - 2TET C31 54 2.222 2.014 1.300 - 2TET O4 55 2.274 2.023 1.177 - 2TET C32 56 2.197 2.089 1.074 - 2TET C33 57 2.087 2.019 1.332 - 2TET C34 58 2.045 2.019 1.464 - 2TET C35 59 2.387 2.002 1.636 - 2TET C36 60 2.461 1.883 1.633 - 2TET C37 61 2.563 1.855 1.727 - 2TET C38 62 2.589 1.955 1.817 - 2TET C39 63 2.519 2.078 1.822 - 2TET C40 64 2.421 2.100 1.727 - 2TET C41 65 2.559 2.175 1.934 - 2TET N2 66 2.438 2.207 2.003 - 2TET C42 67 2.619 2.299 1.871 - 2TET C43 68 2.135 1.932 1.820 - 2TET C44 69 2.083 1.933 1.952 - 2TET H20 70 1.827 2.150 1.869 - 2TET H21 71 1.924 2.140 1.665 - 2TET H22 72 2.420 2.014 1.384 - 2TET H23 73 2.269 2.136 1.007 - 2TET H24 74 2.133 2.175 1.095 - 2TET H25 75 2.140 2.014 1.016 - 2TET H26 76 2.009 2.031 1.257 - 2TET H27 77 1.939 2.021 1.486 - 2TET H28 78 2.434 1.806 1.562 - 2TET H29 79 2.618 1.762 1.722 - 2TET H30 80 2.668 1.936 1.889 - 2TET H31 81 2.367 2.193 1.726 - 2TET H32 82 2.632 2.125 1.998 - 2TET H33 83 2.348 2.198 1.956 - 2TET H34 84 2.723 2.279 1.838 - 2TET H35 85 2.624 2.381 1.942 - 2TET H36 86 2.566 2.335 1.783 - 2TET H37 87 2.233 1.883 1.814 - 2TET H38 88 2.130 1.882 2.036 - 3TET C45 89 2.428 2.249 2.134 - 3TET O5 90 2.530 2.261 2.196 - 3TET C46 91 2.303 2.299 2.187 - 3TET C47 92 2.183 2.266 2.122 - 3TET C48 93 2.064 2.320 2.169 - 3TET C49 94 2.065 2.414 2.270 - 3TET C50 95 1.943 2.489 2.310 - 3TET C51 96 1.893 2.485 2.444 - 3TET C52 97 1.776 2.551 2.487 - 3TET C53 98 1.700 2.624 2.393 - 3TET O6 99 1.584 2.686 2.434 - 3TET C54 100 1.495 2.728 2.321 - 3TET C55 101 1.755 2.639 2.259 - 3TET C56 102 1.869 2.574 2.218 - 3TET C57 103 1.956 2.403 2.556 - 3TET C58 104 1.981 2.464 2.680 - 3TET C59 105 2.035 2.392 2.787 - 3TET C60 106 2.067 2.253 2.770 - 3TET C61 107 2.034 2.188 2.652 - 3TET C62 108 1.979 2.266 2.545 - 3TET C63 109 2.049 2.035 2.638 - 3TET N3 110 2.151 1.998 2.544 - 3TET C64 111 1.921 1.960 2.584 - 3TET C65 112 2.183 2.444 2.333 - 3TET C66 113 2.299 2.381 2.301 - 3TET H39 114 2.173 2.198 2.038 - 3TET H40 115 1.968 2.294 2.127 - 3TET H41 116 1.752 2.563 2.593 - 3TET H42 117 1.525 2.827 2.285 - 3TET H43 118 1.394 2.737 2.363 - 3TET H44 119 1.484 2.660 2.236 - 3TET H45 120 1.712 2.707 2.187 - 3TET H46 121 1.911 2.597 2.121 - 3TET H47 122 1.971 2.571 2.695 - 3TET H48 123 2.060 2.447 2.876 - 3TET H49 124 2.124 2.194 2.843 - 3TET H50 125 1.955 2.219 2.450 - 3TET H51 126 2.075 2.003 2.740 - 3TET H52 127 2.121 1.990 2.447 - 3TET H53 128 1.877 1.997 2.490 - 3TET H54 129 1.836 1.968 2.652 - 3TET H55 130 1.939 1.853 2.575 - 3TET H56 131 2.189 2.514 2.416 - 3TET H57 132 2.389 2.424 2.344 - 4TET C67 133 2.277 1.957 2.577 - 4TET O7 134 2.310 1.955 2.698 - 4TET C68 135 2.365 1.910 2.468 - 4TET C69 136 2.333 1.938 2.336 - 4TET C70 137 2.405 1.877 2.232 - 4TET C71 138 2.513 1.795 2.257 - 4TET C72 139 2.581 1.735 2.141 - 4TET C73 140 2.720 1.746 2.124 - 4TET C74 141 2.784 1.673 2.020 - 4TET C75 142 2.711 1.596 1.930 - 4TET O8 143 2.778 1.548 1.823 - 4TET C76 144 2.718 1.445 1.746 - 4TET C77 145 2.568 1.577 1.950 - 4TET C78 146 2.506 1.638 2.061 - 4TET C79 147 2.807 1.822 2.218 - 4TET C80 148 2.894 1.751 2.303 - 4TET C81 149 2.973 1.820 2.390 - 4TET C82 150 2.955 1.962 2.406 - 4TET C83 151 2.876 2.034 2.321 - 4TET C84 152 2.796 1.967 2.227 - 4TET C85 153 2.859 2.182 2.343 - 4TET N4 154 2.731 2.206 2.394 - 4TET C86 155 2.876 2.261 2.206 - 4TET C87 156 2.547 1.770 2.389 - 4TET C88 157 2.476 1.832 2.496 - 4TET H58 158 2.247 1.997 2.306 - 4TET H59 159 2.378 1.889 2.128 - 4TET H60 160 2.891 1.686 2.013 - 4TET H61 161 2.696 1.362 1.813 - 4TET H62 162 2.786 1.421 1.664 - 4TET H63 163 2.630 1.484 1.695 - 4TET H64 164 2.509 1.502 1.898 - 4TET H65 165 2.403 1.620 2.089 - 4TET H66 166 2.898 1.643 2.294 - 4TET H67 167 3.047 1.766 2.448 - 4TET H68 168 3.012 2.022 2.475 - 4TET H69 169 2.716 2.006 2.164 - 4TET H70 170 2.933 2.218 2.415 - 4TET H71 171 2.652 2.200 2.330 - 4TET H72 172 2.898 2.361 2.245 - 4TET H73 173 2.787 2.262 2.142 - 4TET H74 174 2.965 2.225 2.153 - 4TET H75 175 2.638 1.714 2.407 - 4TET H76 176 2.503 1.819 2.601 - 5CAP C89 177 1.728 2.946 1.955 - 5CAP O9 178 1.663 2.823 1.944 - 5CAP H77 179 1.835 2.931 1.936 - 5CAP H78 180 1.720 2.986 2.056 - 5CAP H79 181 1.691 3.024 1.887 - 6CAP C90 182 2.626 2.466 2.709 - 6CAP C91 183 2.544 2.347 2.674 - 6CAP C92 184 2.399 2.390 2.663 - 6CAP C93 185 2.542 2.257 2.797 - 6CAP O10 186 2.574 2.280 2.550 - 6CAP C94 187 2.697 2.229 2.527 - 6CAP O11 188 2.785 2.214 2.609 - 6CAP H80 189 2.727 2.433 2.731 - 6CAP H81 190 2.585 2.510 2.802 - 6CAP H82 191 2.632 2.539 2.627 - 6CAP H83 192 2.324 2.311 2.662 - 6CAP H84 193 2.378 2.462 2.583 - 6CAP H85 194 2.382 2.451 2.753 - 6CAP H86 195 2.506 2.304 2.889 - 6CAP H87 196 2.478 2.171 2.775 - 6CAP H88 197 2.646 2.223 2.811 - 4.35422 4.35422 4.35422 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52000.0 - 197 - 1TET C1 1 1.970 2.557 1.885 - 1TET O1 2 2.048 2.508 1.803 - 1TET C2 3 1.826 2.525 1.867 - 1TET C3 4 1.776 2.444 1.766 - 1TET C4 5 1.641 2.415 1.752 - 1TET C5 6 1.550 2.460 1.853 - 1TET C6 7 1.407 2.423 1.841 - 1TET C7 8 1.338 2.365 1.947 - 1TET C8 9 1.205 2.322 1.932 - 1TET C9 10 1.139 2.323 1.810 - 1TET O2 11 1.014 2.278 1.785 - 1TET C10 12 0.986 2.145 1.828 - 1TET C11 13 1.204 2.381 1.701 - 1TET C12 14 1.336 2.433 1.717 - 1TET C13 15 1.404 2.331 2.080 - 1TET C14 16 1.375 2.396 2.200 - 1TET C15 17 1.445 2.376 2.317 - 1TET C16 18 1.553 2.284 2.319 - 1TET C17 19 1.578 2.208 2.201 - 1TET C18 20 1.501 2.234 2.086 - 1TET C19 21 1.671 2.092 2.206 - 1TET N1 22 1.753 2.079 2.089 - 1TET C20 23 1.600 1.959 2.229 - 1TET C21 24 1.596 2.540 1.954 - 1TET C22 25 1.731 2.575 1.956 - 1TET H1 26 1.839 2.404 1.687 - 1TET H2 27 1.608 2.367 1.661 - 1TET H3 28 1.161 2.268 2.015 - 1TET H4 29 0.886 2.115 1.796 - 1TET H5 30 0.995 2.145 1.938 - 1TET H6 31 1.057 2.074 1.784 - 1TET H7 32 1.161 2.381 1.601 - 1TET H8 33 1.393 2.477 1.635 - 1TET H9 34 1.298 2.472 2.196 - 1TET H10 35 1.423 2.442 2.401 - 1TET H11 36 1.626 2.275 2.398 - 1TET H12 37 1.520 2.180 1.995 - 1TET H13 38 1.730 2.106 2.296 - 1TET H14 39 1.724 2.121 2.001 - 1TET H15 40 1.664 1.871 2.239 - 1TET H16 41 1.528 1.937 2.149 - 1TET H17 42 1.541 1.956 2.320 - 1TET H18 43 1.521 2.582 2.019 - 1TET H19 44 1.757 2.615 2.053 - 2TET C23 45 1.878 2.016 2.090 - 2TET O3 46 1.931 1.973 2.190 - 2TET C24 47 1.953 2.000 1.954 - 2TET C25 48 1.930 2.078 1.844 - 2TET C26 49 1.997 2.050 1.722 - 2TET C27 50 2.087 1.947 1.712 - 2TET C28 51 2.145 1.924 1.575 - 2TET C29 52 2.278 1.945 1.546 - 2TET C30 53 2.330 1.916 1.416 - 2TET C31 54 2.240 1.869 1.315 - 2TET O4 55 2.288 1.849 1.191 - 2TET C32 56 2.231 1.736 1.126 - 2TET C33 57 2.105 1.853 1.344 - 2TET C34 58 2.057 1.877 1.476 - 2TET C35 59 2.374 2.002 1.645 - 2TET C36 60 2.492 1.931 1.670 - 2TET C37 61 2.582 1.978 1.765 - 2TET C38 62 2.558 2.096 1.834 - 2TET C39 63 2.437 2.171 1.814 - 2TET C40 64 2.344 2.122 1.717 - 2TET C41 65 2.415 2.299 1.895 - 2TET N2 66 2.304 2.269 1.989 - 2TET C42 67 2.383 2.416 1.802 - 2TET C43 68 2.108 1.868 1.826 - 2TET C44 69 2.042 1.896 1.944 - 2TET H20 70 1.861 2.162 1.844 - 2TET H21 71 1.974 2.117 1.639 - 2TET H22 72 2.432 1.944 1.392 - 2TET H23 73 2.211 1.655 1.196 - 2TET H24 74 2.295 1.709 1.042 - 2TET H25 75 2.132 1.764 1.085 - 2TET H26 76 2.034 1.813 1.272 - 2TET H27 77 1.956 1.853 1.508 - 2TET H28 78 2.513 1.841 1.616 - 2TET H29 79 2.674 1.923 1.786 - 2TET H30 80 2.632 2.124 1.908 - 2TET H31 81 2.257 2.182 1.700 - 2TET H32 82 2.510 2.331 1.938 - 2TET H33 83 2.216 2.231 1.956 - 2TET H34 84 2.302 2.378 1.739 - 2TET H35 85 2.466 2.444 1.736 - 2TET H36 86 2.355 2.507 1.856 - 2TET H37 87 2.171 1.780 1.821 - 2TET H38 88 2.052 1.837 2.034 - 3TET C45 89 2.309 2.317 2.119 - 3TET O5 90 2.418 2.340 2.170 - 3TET C46 91 2.188 2.341 2.196 - 3TET C47 92 2.055 2.316 2.153 - 3TET C48 93 1.944 2.361 2.227 - 3TET C49 94 1.964 2.403 2.357 - 3TET C50 95 1.846 2.463 2.434 - 3TET C51 96 1.808 2.428 2.568 - 3TET C52 97 1.695 2.493 2.621 - 3TET C53 98 1.623 2.589 2.548 - 3TET O6 99 1.506 2.640 2.610 - 3TET C54 100 1.498 2.780 2.603 - 3TET C55 101 1.662 2.623 2.423 - 3TET C56 102 1.772 2.559 2.364 - 3TET C57 103 1.875 2.322 2.649 - 3TET C58 104 1.908 2.350 2.781 - 3TET C59 105 1.974 2.252 2.856 - 3TET C60 106 2.004 2.127 2.794 - 3TET C61 107 1.978 2.098 2.662 - 3TET C62 108 1.905 2.200 2.588 - 3TET C63 109 2.003 1.963 2.604 - 3TET N3 110 2.097 1.976 2.490 - 3TET C64 111 1.877 1.883 2.567 - 3TET C65 112 2.091 2.401 2.408 - 3TET C66 113 2.200 2.380 2.330 - 3TET H39 114 2.036 2.286 2.050 - 3TET H40 115 1.845 2.363 2.181 - 3TET H41 116 1.649 2.461 2.714 - 3TET H42 117 1.463 2.811 2.504 - 3TET H43 118 1.597 2.821 2.628 - 3TET H44 119 1.424 2.815 2.674 - 3TET H45 120 1.602 2.696 2.370 - 3TET H46 121 1.798 2.585 2.262 - 3TET H47 122 1.890 2.448 2.821 - 3TET H48 123 1.996 2.268 2.961 - 3TET H49 124 2.047 2.052 2.860 - 3TET H50 125 1.880 2.192 2.482 - 3TET H51 126 2.046 1.905 2.686 - 3TET H52 127 2.055 1.967 2.398 - 3TET H53 128 1.823 1.945 2.495 - 3TET H54 129 1.819 1.869 2.659 - 3TET H55 130 1.920 1.792 2.525 - 3TET H56 131 2.116 2.419 2.512 - 3TET H57 132 2.295 2.391 2.382 - 4TET C67 133 2.233 1.972 2.507 - 4TET O7 134 2.276 1.976 2.620 - 4TET C68 135 2.331 1.941 2.395 - 4TET C69 136 2.284 1.927 2.263 - 4TET C70 137 2.378 1.887 2.163 - 4TET C71 138 2.509 1.856 2.187 - 4TET C72 139 2.593 1.792 2.076 - 4TET C73 140 2.731 1.822 2.058 - 4TET C74 141 2.804 1.747 1.960 - 4TET C75 142 2.741 1.648 1.883 - 4TET O8 143 2.820 1.574 1.799 - 4TET C76 144 2.768 1.471 1.712 - 4TET C77 145 2.604 1.629 1.893 - 4TET C78 146 2.529 1.700 1.989 - 4TET C79 147 2.808 1.923 2.136 - 4TET C80 148 2.938 1.893 2.180 - 4TET C81 149 3.016 1.992 2.245 - 4TET C82 150 2.957 2.107 2.284 - 4TET C83 151 2.828 2.147 2.239 - 4TET C84 152 2.754 2.050 2.162 - 4TET C85 153 2.786 2.290 2.261 - 4TET N4 154 2.669 2.288 2.345 - 4TET C86 155 2.746 2.360 2.127 - 4TET C87 156 2.554 1.871 2.315 - 4TET C88 157 2.469 1.916 2.421 - 4TET H58 158 2.182 1.944 2.229 - 4TET H59 159 2.341 1.873 2.061 - 4TET H60 160 2.910 1.758 1.943 - 4TET H61 161 2.727 1.389 1.773 - 4TET H62 162 2.841 1.426 1.644 - 4TET H63 163 2.683 1.511 1.657 - 4TET H64 164 2.548 1.557 1.834 - 4TET H65 165 2.424 1.676 1.998 - 4TET H66 166 2.981 1.798 2.152 - 4TET H67 167 3.119 1.978 2.275 - 4TET H68 168 3.021 2.169 2.347 - 4TET H69 169 2.650 2.069 2.133 - 4TET H70 170 2.867 2.345 2.311 - 4TET H71 171 2.577 2.290 2.300 - 4TET H72 172 2.677 2.295 2.071 - 4TET H73 173 2.837 2.377 2.070 - 4TET H74 174 2.692 2.455 2.137 - 4TET H75 175 2.657 1.846 2.339 - 4TET H76 176 2.503 1.922 2.524 - 5CAP C89 177 2.143 2.666 2.021 - 5CAP O9 178 2.001 2.632 1.995 - 5CAP H77 179 2.172 2.743 1.950 - 5CAP H78 180 2.204 2.575 2.010 - 5CAP H79 181 2.150 2.707 2.122 - 6CAP C90 182 2.544 2.435 2.737 - 6CAP C91 183 2.506 2.310 2.662 - 6CAP C92 184 2.349 2.304 2.669 - 6CAP C93 185 2.568 2.191 2.725 - 6CAP O10 186 2.535 2.320 2.523 - 6CAP C94 187 2.665 2.320 2.476 - 6CAP O11 188 2.766 2.348 2.542 - 6CAP H80 189 2.511 2.426 2.841 - 6CAP H81 190 2.501 2.525 2.693 - 6CAP H82 191 2.653 2.444 2.735 - 6CAP H83 192 2.316 2.223 2.603 - 6CAP H84 193 2.303 2.399 2.644 - 6CAP H85 194 2.311 2.285 2.770 - 6CAP H86 195 2.512 2.162 2.815 - 6CAP H87 196 2.563 2.109 2.652 - 6CAP H88 197 2.672 2.210 2.753 - 4.33978 4.33978 4.33978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58000.0 - 197 - 1TET C1 1 1.863 2.044 1.549 - 1TET O1 2 1.982 2.010 1.545 - 1TET C2 3 1.770 1.961 1.634 - 1TET C3 4 1.818 1.858 1.716 - 1TET C4 5 1.723 1.787 1.789 - 1TET C5 6 1.586 1.814 1.790 - 1TET C6 7 1.487 1.731 1.862 - 1TET C7 8 1.389 1.792 1.948 - 1TET C8 9 1.289 1.700 1.998 - 1TET C9 10 1.283 1.565 1.971 - 1TET O2 11 1.176 1.490 2.009 - 1TET C10 12 1.157 1.350 1.970 - 1TET C11 13 1.382 1.514 1.890 - 1TET C12 14 1.479 1.590 1.843 - 1TET C13 15 1.395 1.920 2.000 - 1TET C14 16 1.294 2.015 1.989 - 1TET C15 17 1.318 2.144 2.048 - 1TET C16 18 1.437 2.178 2.112 - 1TET C17 19 1.539 2.078 2.122 - 1TET C18 20 1.513 1.948 2.066 - 1TET C19 21 1.660 2.113 2.201 - 1TET N1 22 1.773 2.133 2.104 - 1TET C20 23 1.697 2.017 2.315 - 1TET C21 24 1.536 1.912 1.703 - 1TET C22 25 1.634 1.993 1.630 - 1TET H1 26 1.924 1.838 1.718 - 1TET H2 27 1.763 1.711 1.855 - 1TET H3 28 1.209 1.747 2.056 - 1TET H4 29 1.073 1.313 2.028 - 1TET H5 30 1.247 1.296 2.000 - 1TET H6 31 1.143 1.316 1.867 - 1TET H7 32 1.378 1.410 1.858 - 1TET H8 33 1.544 1.545 1.769 - 1TET H9 34 1.200 1.989 1.942 - 1TET H10 35 1.241 2.221 2.054 - 1TET H11 36 1.454 2.273 2.160 - 1TET H12 37 1.592 1.873 2.071 - 1TET H13 38 1.647 2.210 2.250 - 1TET H14 39 1.755 2.117 2.006 - 1TET H15 40 1.613 2.000 2.383 - 1TET H16 41 1.787 2.053 2.366 - 1TET H17 42 1.720 1.922 2.268 - 1TET H18 43 1.430 1.936 1.709 - 1TET H19 44 1.594 2.071 1.568 - 2TET C23 45 1.869 2.230 2.126 - 2TET O3 46 1.877 2.284 2.234 - 2TET C24 47 1.944 2.279 2.006 - 2TET C25 48 1.978 2.415 2.000 - 2TET C26 49 2.036 2.471 1.889 - 2TET C27 50 2.076 2.386 1.785 - 2TET C28 51 2.130 2.441 1.654 - 2TET C29 52 2.240 2.386 1.588 - 2TET C30 53 2.275 2.443 1.462 - 2TET C31 54 2.209 2.544 1.404 - 2TET O4 55 2.238 2.599 1.283 - 2TET C32 56 2.379 2.608 1.247 - 2TET C33 57 2.107 2.599 1.476 - 2TET C34 58 2.062 2.549 1.597 - 2TET C35 59 2.316 2.273 1.645 - 2TET C36 60 2.319 2.145 1.582 - 2TET C37 61 2.391 2.037 1.632 - 2TET C38 62 2.442 2.058 1.759 - 2TET C39 63 2.441 2.175 1.826 - 2TET C40 64 2.376 2.281 1.768 - 2TET C41 65 2.512 2.182 1.959 - 2TET N2 66 2.466 2.293 2.045 - 2TET C42 67 2.663 2.206 1.929 - 2TET C43 68 2.042 2.248 1.788 - 2TET C44 69 1.970 2.196 1.896 - 2TET H20 70 1.954 2.473 2.087 - 2TET H21 71 2.064 2.575 1.880 - 2TET H22 72 2.361 2.398 1.412 - 2TET H23 73 2.391 2.682 1.166 - 2TET H24 74 2.418 2.512 1.214 - 2TET H25 75 2.441 2.637 1.331 - 2TET H26 76 2.056 2.685 1.434 - 2TET H27 77 1.983 2.600 1.650 - 2TET H28 78 2.271 2.126 1.486 - 2TET H29 79 2.392 1.937 1.591 - 2TET H30 80 2.497 1.979 1.810 - 2TET H31 81 2.367 2.375 1.822 - 2TET H32 82 2.491 2.090 2.016 - 2TET H33 83 2.443 2.380 1.998 - 2TET H34 84 2.708 2.120 1.881 - 2TET H35 85 2.723 2.213 2.020 - 2TET H36 86 2.673 2.288 1.856 - 2TET H37 87 2.064 2.185 1.701 - 2TET H38 88 1.948 2.090 1.896 - 3TET C45 89 2.430 2.285 2.178 - 3TET O5 90 2.454 2.189 2.251 - 3TET C46 91 2.352 2.395 2.241 - 3TET C47 92 2.277 2.477 2.153 - 3TET C48 93 2.206 2.590 2.202 - 3TET C49 94 2.210 2.616 2.343 - 3TET C50 95 2.157 2.743 2.397 - 3TET C51 96 2.083 2.753 2.524 - 3TET C52 97 2.026 2.875 2.565 - 3TET C53 98 2.052 2.994 2.494 - 3TET O6 99 2.007 3.110 2.552 - 3TET C54 100 2.037 3.239 2.484 - 3TET C55 101 2.133 2.985 2.381 - 3TET C56 102 2.184 2.865 2.330 - 3TET C57 103 2.053 2.641 2.611 - 3TET C58 104 2.083 2.652 2.750 - 3TET C59 105 2.064 2.542 2.839 - 3TET C60 106 2.011 2.423 2.790 - 3TET C61 107 1.972 2.409 2.656 - 3TET C62 108 1.999 2.515 2.565 - 3TET C63 109 1.922 2.272 2.604 - 3TET N3 110 2.004 2.225 2.492 - 3TET C64 111 1.784 2.312 2.544 - 3TET C65 112 2.290 2.533 2.427 - 3TET C66 113 2.351 2.421 2.379 - 3TET H39 114 2.280 2.459 2.046 - 3TET H40 115 2.146 2.647 2.131 - 3TET H41 116 1.957 2.890 2.648 - 3TET H42 117 1.975 3.321 2.523 - 3TET H43 118 2.012 3.228 2.378 - 3TET H44 119 2.144 3.260 2.492 - 3TET H45 120 2.156 3.080 2.333 - 3TET H46 121 2.240 2.874 2.238 - 3TET H47 122 2.125 2.744 2.790 - 3TET H48 123 2.096 2.555 2.941 - 3TET H49 124 1.998 2.345 2.864 - 3TET H50 125 1.977 2.488 2.462 - 3TET H51 126 1.908 2.195 2.680 - 3TET H52 127 1.967 2.243 2.398 - 3TET H53 128 1.722 2.222 2.539 - 3TET H54 129 1.800 2.360 2.447 - 3TET H55 130 1.729 2.375 2.615 - 3TET H56 131 2.300 2.557 2.532 - 3TET H57 132 2.421 2.368 2.444 - 4TET C67 133 2.082 2.114 2.516 - 4TET O7 134 2.106 2.069 2.631 - 4TET C68 135 2.142 2.044 2.397 - 4TET C69 136 2.144 2.101 2.270 - 4TET C70 137 2.197 2.037 2.156 - 4TET C71 138 2.271 1.915 2.165 - 4TET C72 139 2.330 1.844 2.044 - 4TET C73 140 2.442 1.752 2.063 - 4TET C74 141 2.475 1.666 1.953 - 4TET C75 142 2.415 1.675 1.832 - 4TET O8 143 2.457 1.595 1.729 - 4TET C76 144 2.371 1.476 1.710 - 4TET C77 145 2.309 1.765 1.815 - 4TET C78 146 2.261 1.839 1.921 - 4TET C79 147 2.532 1.752 2.185 - 4TET C80 148 2.574 1.626 2.228 - 4TET C81 149 2.658 1.615 2.341 - 4TET C82 150 2.711 1.730 2.396 - 4TET C83 151 2.673 1.856 2.347 - 4TET C84 152 2.579 1.869 2.243 - 4TET C85 153 2.725 1.974 2.426 - 4TET N4 154 2.616 2.039 2.490 - 4TET C86 155 2.803 2.083 2.348 - 4TET C87 156 2.271 1.856 2.294 - 4TET C88 157 2.204 1.915 2.407 - 4TET H58 158 2.100 2.199 2.259 - 4TET H59 159 2.190 2.090 2.061 - 4TET H60 160 2.551 1.589 1.961 - 4TET H61 161 2.404 1.417 1.623 - 4TET H62 162 2.268 1.509 1.696 - 4TET H63 163 2.371 1.415 1.800 - 4TET H64 164 2.260 1.775 1.718 - 4TET H65 165 2.173 1.902 1.920 - 4TET H66 166 2.543 1.532 2.185 - 4TET H67 167 2.687 1.514 2.370 - 4TET H68 168 2.789 1.718 2.470 - 4TET H69 169 2.547 1.971 2.221 - 4TET H70 170 2.790 1.938 2.506 - 4TET H71 171 2.529 2.054 2.439 - 4TET H72 172 2.864 2.148 2.410 - 4TET H73 173 2.730 2.142 2.292 - 4TET H74 174 2.873 2.039 2.276 - 4TET H75 175 2.309 1.758 2.321 - 4TET H76 176 2.200 1.855 2.498 - 5CAP C89 177 1.903 2.227 1.413 - 5CAP O9 178 1.809 2.147 1.485 - 5CAP H77 179 1.861 2.307 1.351 - 5CAP H78 180 1.953 2.161 1.341 - 5CAP H79 181 1.984 2.275 1.469 - 6CAP C90 182 2.583 2.391 2.748 - 6CAP C91 183 2.494 2.264 2.750 - 6CAP C92 184 2.347 2.297 2.748 - 6CAP C93 185 2.534 2.189 2.875 - 6CAP O10 186 2.506 2.168 2.640 - 6CAP C94 187 2.627 2.123 2.599 - 6CAP O11 188 2.737 2.147 2.648 - 6CAP H80 189 2.574 2.432 2.647 - 6CAP H81 190 2.688 2.366 2.765 - 6CAP H82 191 2.544 2.464 2.819 - 6CAP H83 192 2.325 2.346 2.843 - 6CAP H84 193 2.282 2.211 2.731 - 6CAP H85 194 2.329 2.374 2.672 - 6CAP H86 195 2.633 2.145 2.875 - 6CAP H87 196 2.519 2.249 2.965 - 6CAP H88 197 2.466 2.104 2.885 - 4.33302 4.33302 4.33302 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62000.0 - 197 - 1TET C1 1 1.949 1.918 1.595 - 1TET O1 2 2.057 1.863 1.587 - 1TET C2 3 1.837 1.853 1.680 - 1TET C3 4 1.860 1.737 1.762 - 1TET C4 5 1.758 1.677 1.833 - 1TET C5 6 1.628 1.740 1.831 - 1TET C6 7 1.511 1.671 1.894 - 1TET C7 8 1.417 1.740 1.977 - 1TET C8 9 1.307 1.678 2.032 - 1TET C9 10 1.281 1.544 2.001 - 1TET O2 11 1.174 1.477 2.055 - 1TET C10 12 1.088 1.550 2.152 - 1TET C11 13 1.368 1.479 1.910 - 1TET C12 14 1.483 1.540 1.859 - 1TET C13 15 1.433 1.888 2.004 - 1TET C14 16 1.327 1.980 1.970 - 1TET C15 17 1.345 2.115 2.002 - 1TET C16 18 1.458 2.169 2.072 - 1TET C17 19 1.558 2.076 2.110 - 1TET C18 20 1.544 1.934 2.074 - 1TET C19 21 1.677 2.128 2.186 - 1TET N1 22 1.788 2.155 2.086 - 1TET C20 23 1.731 2.039 2.296 - 1TET C21 24 1.607 1.849 1.749 - 1TET C22 25 1.708 1.913 1.677 - 1TET H1 26 1.961 1.696 1.770 - 1TET H2 27 1.774 1.581 1.882 - 1TET H3 28 1.252 1.738 2.104 - 1TET H4 29 1.060 1.653 2.134 - 1TET H5 30 1.123 1.541 2.256 - 1TET H6 31 0.994 1.494 2.148 - 1TET H7 32 1.355 1.374 1.888 - 1TET H8 33 1.548 1.491 1.787 - 1TET H9 34 1.238 1.942 1.921 - 1TET H10 35 1.264 2.184 1.980 - 1TET H11 36 1.454 2.274 2.101 - 1TET H12 37 1.621 1.864 2.105 - 1TET H13 38 1.652 2.221 2.238 - 1TET H14 39 1.797 2.088 2.009 - 1TET H15 40 1.644 2.004 2.353 - 1TET H16 41 1.798 2.092 2.364 - 1TET H17 42 1.787 1.952 2.260 - 1TET H18 43 1.506 1.891 1.747 - 1TET H19 44 1.688 2.000 1.616 - 2TET C23 45 1.857 2.278 2.081 - 2TET O3 46 1.852 2.348 2.185 - 2TET C24 47 1.945 2.307 1.967 - 2TET C25 48 1.968 2.441 1.934 - 2TET C26 49 2.043 2.472 1.821 - 2TET C27 50 2.094 2.371 1.742 - 2TET C28 51 2.169 2.414 1.613 - 2TET C29 52 2.287 2.355 1.567 - 2TET C30 53 2.338 2.395 1.444 - 2TET C31 54 2.275 2.488 1.362 - 2TET O4 55 2.331 2.513 1.240 - 2TET C32 56 2.260 2.590 1.145 - 2TET C33 57 2.159 2.541 1.413 - 2TET C34 58 2.100 2.509 1.535 - 2TET C35 59 2.367 2.249 1.634 - 2TET C36 60 2.388 2.120 1.573 - 2TET C37 61 2.453 2.025 1.642 - 2TET C38 62 2.509 2.053 1.764 - 2TET C39 63 2.481 2.173 1.833 - 2TET C40 64 2.416 2.274 1.764 - 2TET C41 65 2.522 2.184 1.979 - 2TET N2 66 2.443 2.290 2.038 - 2TET C42 67 2.664 2.232 1.978 - 2TET C43 68 2.079 2.236 1.783 - 2TET C44 69 2.003 2.204 1.899 - 2TET H20 70 1.933 2.522 1.998 - 2TET H21 71 2.062 2.577 1.802 - 2TET H22 72 2.435 2.359 1.407 - 2TET H23 73 2.235 2.685 1.192 - 2TET H24 74 2.167 2.539 1.117 - 2TET H25 75 2.310 2.602 1.049 - 2TET H26 76 2.108 2.622 1.358 - 2TET H27 77 2.004 2.548 1.563 - 2TET H28 78 2.347 2.088 1.478 - 2TET H29 79 2.477 1.932 1.591 - 2TET H30 80 2.572 1.973 1.801 - 2TET H31 81 2.391 2.367 1.813 - 2TET H32 82 2.511 2.088 2.029 - 2TET H33 83 2.436 2.382 1.996 - 2TET H34 84 2.680 2.330 1.932 - 2TET H35 85 2.725 2.165 1.916 - 2TET H36 86 2.699 2.246 2.081 - 2TET H37 87 2.128 2.150 1.740 - 2TET H38 88 1.992 2.104 1.938 - 3TET C45 89 2.419 2.298 2.174 - 3TET O5 90 2.477 2.222 2.251 - 3TET C46 91 2.339 2.409 2.225 - 3TET C47 92 2.251 2.477 2.148 - 3TET C48 93 2.184 2.587 2.203 - 3TET C49 94 2.201 2.630 2.332 - 3TET C50 95 2.142 2.752 2.379 - 3TET C51 96 2.073 2.761 2.508 - 3TET C52 97 2.020 2.886 2.530 - 3TET C53 98 2.033 2.993 2.450 - 3TET O6 99 1.982 3.109 2.494 - 3TET C54 100 2.024 3.238 2.435 - 3TET C55 101 2.098 2.986 2.331 - 3TET C56 102 2.157 2.863 2.288 - 3TET C57 103 2.050 2.650 2.605 - 3TET C58 104 2.066 2.679 2.744 - 3TET C59 105 2.063 2.582 2.841 - 3TET C60 106 2.015 2.458 2.803 - 3TET C61 107 1.977 2.426 2.671 - 3TET C62 108 2.004 2.523 2.572 - 3TET C63 109 1.912 2.298 2.640 - 3TET N3 110 1.979 2.236 2.524 - 3TET C64 111 1.762 2.310 2.615 - 3TET C65 112 2.289 2.557 2.409 - 3TET C66 113 2.356 2.445 2.362 - 3TET H39 114 2.241 2.451 2.043 - 3TET H40 115 2.116 2.645 2.141 - 3TET H41 116 1.965 2.906 2.622 - 3TET H42 117 2.134 3.241 2.428 - 3TET H43 118 1.995 3.324 2.497 - 3TET H44 119 1.985 3.242 2.333 - 3TET H45 120 2.101 3.063 2.254 - 3TET H46 121 2.206 2.865 2.191 - 3TET H47 122 2.091 2.781 2.770 - 3TET H48 123 2.094 2.604 2.943 - 3TET H49 124 2.002 2.374 2.871 - 3TET H50 125 1.992 2.502 2.466 - 3TET H51 126 1.930 2.237 2.728 - 3TET H52 127 1.977 2.291 2.438 - 3TET H53 128 1.723 2.386 2.682 - 3TET H54 129 1.707 2.219 2.639 - 3TET H55 130 1.745 2.343 2.513 - 3TET H56 131 2.305 2.587 2.512 - 3TET H57 132 2.419 2.393 2.433 - 4TET C67 133 2.038 2.108 2.521 - 4TET O7 134 2.013 2.026 2.612 - 4TET C68 135 2.112 2.059 2.405 - 4TET C69 136 2.131 2.134 2.283 - 4TET C70 137 2.191 2.076 2.174 - 4TET C71 138 2.255 1.948 2.178 - 4TET C72 139 2.309 1.878 2.066 - 4TET C73 140 2.422 1.785 2.069 - 4TET C74 141 2.454 1.704 1.964 - 4TET C75 142 2.386 1.722 1.840 - 4TET O8 143 2.424 1.643 1.733 - 4TET C76 144 2.327 1.618 1.632 - 4TET C77 145 2.280 1.819 1.831 - 4TET C78 146 2.241 1.893 1.943 - 4TET C79 147 2.515 1.772 2.187 - 4TET C80 148 2.549 1.650 2.245 - 4TET C81 149 2.639 1.638 2.355 - 4TET C82 150 2.707 1.753 2.407 - 4TET C83 151 2.673 1.878 2.357 - 4TET C84 152 2.574 1.884 2.248 - 4TET C85 153 2.732 2.003 2.422 - 4TET N4 154 2.627 2.087 2.466 - 4TET C86 155 2.821 2.072 2.319 - 4TET C87 156 2.244 1.881 2.300 - 4TET C88 157 2.181 1.936 2.412 - 4TET H58 158 2.092 2.235 2.275 - 4TET H59 159 2.203 2.128 2.079 - 4TET H60 160 2.541 1.639 1.964 - 4TET H61 161 2.356 1.525 1.583 - 4TET H62 162 2.334 1.695 1.554 - 4TET H63 163 2.223 1.614 1.663 - 4TET H64 164 2.225 1.832 1.737 - 4TET H65 165 2.159 1.962 1.934 - 4TET H66 166 2.507 1.562 2.197 - 4TET H67 167 2.664 1.541 2.399 - 4TET H68 168 2.774 1.739 2.491 - 4TET H69 169 2.550 1.982 2.209 - 4TET H70 170 2.799 1.972 2.502 - 4TET H71 171 2.559 2.120 2.397 - 4TET H72 172 2.888 2.002 2.270 - 4TET H73 173 2.888 2.137 2.375 - 4TET H74 174 2.767 2.130 2.244 - 4TET H75 175 2.292 1.783 2.307 - 4TET H76 176 2.185 1.879 2.504 - 5CAP C89 177 2.021 2.103 1.462 - 5CAP O9 178 1.914 2.037 1.526 - 5CAP H77 179 2.111 2.096 1.524 - 5CAP H78 180 2.004 2.210 1.447 - 5CAP H79 181 2.028 2.050 1.368 - 6CAP C90 182 2.553 2.303 2.833 - 6CAP C91 183 2.447 2.240 2.743 - 6CAP C92 184 2.336 2.336 2.724 - 6CAP C93 185 2.384 2.116 2.811 - 6CAP O10 186 2.494 2.207 2.613 - 6CAP C94 187 2.607 2.125 2.596 - 6CAP O11 188 2.679 2.087 2.684 - 6CAP H80 189 2.621 2.223 2.868 - 6CAP H81 190 2.511 2.348 2.923 - 6CAP H82 191 2.614 2.368 2.772 - 6CAP H83 192 2.365 2.428 2.672 - 6CAP H84 193 2.299 2.375 2.820 - 6CAP H85 194 2.248 2.293 2.675 - 6CAP H86 195 2.321 2.135 2.899 - 6CAP H87 196 2.328 2.065 2.733 - 6CAP H88 197 2.462 2.044 2.836 - 4.33408 4.33408 4.33408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64000.0 - 197 - 1TET C1 1 1.876 1.818 1.609 - 1TET O1 2 1.962 1.728 1.614 - 1TET C2 3 1.756 1.803 1.698 - 1TET C3 4 1.742 1.693 1.773 - 1TET C4 5 1.631 1.680 1.858 - 1TET C5 6 1.520 1.769 1.846 - 1TET C6 7 1.398 1.750 1.925 - 1TET C7 8 1.337 1.853 2.003 - 1TET C8 9 1.208 1.835 2.048 - 1TET C9 10 1.136 1.726 2.015 - 1TET O2 11 1.012 1.719 2.067 - 1TET C10 12 0.931 1.608 2.035 - 1TET C11 13 1.199 1.617 1.956 - 1TET C12 14 1.325 1.631 1.904 - 1TET C13 15 1.405 1.974 2.058 - 1TET C14 16 1.340 2.099 2.054 - 1TET C15 17 1.408 2.211 2.112 - 1TET C16 18 1.540 2.195 2.157 - 1TET C17 19 1.611 2.073 2.144 - 1TET C18 20 1.541 1.961 2.099 - 1TET C19 21 1.755 2.076 2.190 - 1TET N1 22 1.842 2.117 2.081 - 1TET C20 23 1.814 1.948 2.244 - 1TET C21 24 1.535 1.880 1.763 - 1TET C22 25 1.652 1.900 1.690 - 1TET H1 26 1.818 1.617 1.778 - 1TET H2 27 1.629 1.593 1.923 - 1TET H3 28 1.163 1.916 2.105 - 1TET H4 29 0.913 1.598 1.928 - 1TET H5 30 0.833 1.629 2.081 - 1TET H6 31 0.973 1.514 2.072 - 1TET H7 32 1.149 1.524 1.931 - 1TET H8 33 1.366 1.553 1.839 - 1TET H9 34 1.238 2.116 2.021 - 1TET H10 35 1.363 2.310 2.120 - 1TET H11 36 1.588 2.282 2.202 - 1TET H12 37 1.590 1.863 2.097 - 1TET H13 38 1.760 2.148 2.272 - 1TET H14 39 1.832 2.068 1.991 - 1TET H15 40 1.794 1.863 2.178 - 1TET H16 41 1.765 1.917 2.336 - 1TET H17 42 1.921 1.958 2.265 - 1TET H18 43 1.454 1.951 1.747 - 1TET H19 44 1.670 1.989 1.632 - 2TET C23 45 1.909 2.239 2.083 - 2TET O3 46 1.897 2.311 2.180 - 2TET C24 47 1.995 2.278 1.971 - 2TET C25 48 2.031 2.412 1.955 - 2TET C26 49 2.103 2.469 1.844 - 2TET C27 50 2.135 2.384 1.742 - 2TET C28 51 2.212 2.426 1.624 - 2TET C29 52 2.331 2.369 1.576 - 2TET C30 53 2.386 2.403 1.452 - 2TET C31 54 2.320 2.504 1.377 - 2TET O4 55 2.364 2.549 1.256 - 2TET C32 56 2.457 2.470 1.182 - 2TET C33 57 2.203 2.552 1.418 - 2TET C34 58 2.156 2.526 1.543 - 2TET C35 59 2.409 2.270 1.654 - 2TET C36 60 2.446 2.140 1.598 - 2TET C37 61 2.511 2.043 1.674 - 2TET C38 62 2.542 2.066 1.805 - 2TET C39 63 2.511 2.189 1.863 - 2TET C40 64 2.441 2.294 1.786 - 2TET C41 65 2.562 2.218 2.002 - 2TET N2 66 2.462 2.311 2.061 - 2TET C42 67 2.700 2.287 2.003 - 2TET C43 68 2.102 2.242 1.749 - 2TET C44 69 2.024 2.195 1.859 - 2TET H20 70 2.019 2.481 2.039 - 2TET H21 71 2.126 2.575 1.844 - 2TET H22 72 2.478 2.359 1.414 - 2TET H23 73 2.451 2.494 1.076 - 2TET H24 74 2.436 2.366 1.203 - 2TET H25 75 2.558 2.497 1.215 - 2TET H26 76 2.159 2.638 1.369 - 2TET H27 77 2.067 2.582 1.574 - 2TET H28 78 2.426 2.119 1.494 - 2TET H29 79 2.532 1.947 1.626 - 2TET H30 80 2.571 1.986 1.872 - 2TET H31 81 2.411 2.392 1.819 - 2TET H32 82 2.563 2.126 2.060 - 2TET H33 83 2.394 2.360 2.003 - 2TET H34 84 2.698 2.378 1.942 - 2TET H35 85 2.764 2.210 1.960 - 2TET H36 86 2.742 2.311 2.100 - 2TET H37 87 2.135 2.175 1.671 - 2TET H38 88 1.983 2.094 1.852 - 3TET C45 89 2.464 2.327 2.198 - 3TET O5 90 2.521 2.250 2.273 - 3TET C46 91 2.392 2.445 2.252 - 3TET C47 92 2.327 2.532 2.164 - 3TET C48 93 2.242 2.632 2.218 - 3TET C49 94 2.238 2.662 2.354 - 3TET C50 95 2.160 2.783 2.392 - 3TET C51 96 2.066 2.783 2.497 - 3TET C52 97 1.996 2.899 2.531 - 3TET C53 98 2.021 3.016 2.461 - 3TET O6 99 1.970 3.147 2.486 - 3TET C54 100 1.851 3.163 2.560 - 3TET C55 101 2.117 3.019 2.359 - 3TET C56 102 2.181 2.904 2.323 - 3TET C57 103 2.050 2.664 2.580 - 3TET C58 104 2.083 2.676 2.716 - 3TET C59 105 2.061 2.567 2.808 - 3TET C60 106 1.999 2.454 2.763 - 3TET C61 107 1.952 2.443 2.628 - 3TET C62 108 1.975 2.552 2.540 - 3TET C63 109 1.888 2.313 2.575 - 3TET N3 110 1.972 2.248 2.480 - 3TET C64 111 1.747 2.339 2.513 - 3TET C65 112 2.307 2.573 2.445 - 3TET C66 113 2.374 2.465 2.396 - 3TET H39 114 2.348 2.529 2.058 - 3TET H40 115 2.186 2.686 2.143 - 3TET H41 116 1.936 2.895 2.621 - 3TET H42 117 1.810 3.263 2.547 - 3TET H43 118 1.868 3.133 2.664 - 3TET H44 119 1.772 3.100 2.519 - 3TET H45 120 2.136 3.111 2.306 - 3TET H46 121 2.262 2.915 2.251 - 3TET H47 122 2.138 2.765 2.746 - 3TET H48 123 2.105 2.574 2.907 - 3TET H49 124 1.987 2.369 2.829 - 3TET H50 125 1.952 2.550 2.433 - 3TET H51 126 1.872 2.247 2.661 - 3TET H52 127 1.955 2.271 2.382 - 3TET H53 128 1.756 2.409 2.429 - 3TET H54 129 1.679 2.390 2.581 - 3TET H55 130 1.703 2.249 2.469 - 3TET H56 131 2.306 2.590 2.552 - 3TET H57 132 2.418 2.390 2.461 - 4TET C67 133 2.059 2.147 2.506 - 4TET O7 134 2.063 2.111 2.622 - 4TET C68 135 2.139 2.081 2.394 - 4TET C69 136 2.169 2.153 2.276 - 4TET C70 137 2.225 2.086 2.169 - 4TET C71 138 2.268 1.947 2.169 - 4TET C72 139 2.315 1.875 2.044 - 4TET C73 140 2.422 1.784 2.040 - 4TET C74 141 2.439 1.708 1.924 - 4TET C75 142 2.350 1.730 1.813 - 4TET O8 143 2.371 1.643 1.710 - 4TET C76 144 2.261 1.590 1.629 - 4TET C77 145 2.243 1.822 1.816 - 4TET C78 146 2.240 1.894 1.930 - 4TET C79 147 2.516 1.762 2.149 - 4TET C80 148 2.557 1.635 2.183 - 4TET C81 149 2.646 1.608 2.288 - 4TET C82 150 2.702 1.717 2.361 - 4TET C83 151 2.662 1.847 2.331 - 4TET C84 152 2.566 1.871 2.226 - 4TET C85 153 2.731 1.960 2.401 - 4TET N4 154 2.626 2.052 2.449 - 4TET C86 155 2.828 2.037 2.301 - 4TET C87 156 2.242 1.883 2.289 - 4TET C88 157 2.187 1.946 2.400 - 4TET H58 158 2.145 2.257 2.265 - 4TET H59 159 2.256 2.143 2.081 - 4TET H60 160 2.514 1.629 1.926 - 4TET H61 161 2.225 1.673 1.567 - 4TET H62 162 2.188 1.542 1.696 - 4TET H63 163 2.294 1.510 1.561 - 4TET H64 164 2.174 1.841 1.735 - 4TET H65 165 2.159 1.968 1.927 - 4TET H66 166 2.518 1.547 2.132 - 4TET H67 167 2.689 1.511 2.308 - 4TET H68 168 2.772 1.696 2.441 - 4TET H69 169 2.529 1.970 2.204 - 4TET H70 170 2.788 1.921 2.486 - 4TET H71 171 2.578 2.110 2.379 - 4TET H72 172 2.769 2.078 2.217 - 4TET H73 173 2.901 1.966 2.262 - 4TET H74 174 2.883 2.114 2.355 - 4TET H75 175 2.280 1.781 2.291 - 4TET H76 176 2.191 1.903 2.500 - 5CAP C89 177 2.017 1.949 1.470 - 5CAP O9 178 1.889 1.930 1.534 - 5CAP H77 179 2.103 1.920 1.530 - 5CAP H78 180 2.023 2.055 1.443 - 5CAP H79 181 2.025 1.890 1.378 - 6CAP C90 182 2.575 2.271 2.819 - 6CAP C91 183 2.466 2.205 2.735 - 6CAP C92 184 2.359 2.312 2.710 - 6CAP C93 185 2.402 2.082 2.798 - 6CAP O10 186 2.508 2.171 2.595 - 6CAP C94 187 2.611 2.086 2.580 - 6CAP O11 188 2.680 2.045 2.670 - 6CAP H80 189 2.634 2.340 2.758 - 6CAP H81 190 2.638 2.195 2.865 - 6CAP H82 191 2.525 2.326 2.900 - 6CAP H83 192 2.404 2.405 2.675 - 6CAP H84 193 2.302 2.333 2.800 - 6CAP H85 194 2.277 2.279 2.645 - 6CAP H86 195 2.318 2.048 2.736 - 6CAP H87 196 2.470 1.997 2.808 - 6CAP H88 197 2.357 2.111 2.894 - 4.34159 4.34159 4.34159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66000.0 - 197 - 1TET C1 1 1.741 2.355 1.530 - 1TET O1 2 1.795 2.465 1.547 - 1TET C2 3 1.630 2.325 1.627 - 1TET C3 4 1.558 2.203 1.621 - 1TET C4 5 1.450 2.184 1.701 - 1TET C5 6 1.409 2.283 1.794 - 1TET C6 7 1.288 2.264 1.873 - 1TET C7 8 1.273 2.308 2.009 - 1TET C8 9 1.144 2.302 2.060 - 1TET C9 10 1.031 2.264 1.981 - 1TET O2 11 0.913 2.262 2.048 - 1TET C10 12 0.820 2.161 2.010 - 1TET C11 13 1.047 2.233 1.848 - 1TET C12 14 1.173 2.236 1.793 - 1TET C13 15 1.380 2.336 2.102 - 1TET C14 16 1.375 2.449 2.197 - 1TET C15 17 1.472 2.456 2.299 - 1TET C16 18 1.582 2.371 2.297 - 1TET C17 19 1.593 2.272 2.205 - 1TET C18 20 1.492 2.251 2.107 - 1TET C19 21 1.699 2.168 2.215 - 1TET N1 22 1.770 2.166 2.092 - 1TET C20 23 1.638 2.023 2.237 - 1TET C21 24 1.490 2.394 1.806 - 1TET C22 25 1.601 2.420 1.727 - 1TET H1 26 1.573 2.133 1.540 - 1TET H2 27 1.394 2.092 1.690 - 1TET H3 28 1.120 2.326 2.163 - 1TET H4 29 0.775 2.197 1.917 - 1TET H5 30 0.747 2.138 2.089 - 1TET H6 31 0.869 2.068 1.982 - 1TET H7 32 0.970 2.202 1.780 - 1TET H8 33 1.180 2.215 1.687 - 1TET H9 34 1.298 2.525 2.201 - 1TET H10 35 1.465 2.540 2.369 - 1TET H11 36 1.667 2.388 2.362 - 1TET H12 37 1.494 2.178 2.026 - 1TET H13 38 1.764 2.184 2.301 - 1TET H14 39 1.717 2.165 2.005 - 1TET H15 40 1.608 2.012 2.342 - 1TET H16 41 1.704 1.942 2.205 - 1TET H17 42 1.550 2.000 2.176 - 1TET H18 43 1.472 2.468 1.884 - 1TET H19 44 1.657 2.512 1.740 - 2TET C23 45 1.901 2.123 2.078 - 2TET O3 46 1.958 2.077 2.172 - 2TET C24 47 1.967 2.121 1.947 - 2TET C25 48 1.925 2.192 1.833 - 2TET C26 49 2.001 2.183 1.713 - 2TET C27 50 2.109 2.091 1.700 - 2TET C28 51 2.178 2.069 1.569 - 2TET C29 52 2.320 2.050 1.547 - 2TET C30 53 2.363 2.032 1.420 - 2TET C31 54 2.277 2.017 1.309 - 2TET O4 55 2.328 1.983 1.181 - 2TET C32 56 2.236 1.900 1.107 - 2TET C33 57 2.140 2.033 1.331 - 2TET C34 58 2.094 2.062 1.462 - 2TET C35 59 2.421 2.055 1.659 - 2TET C36 60 2.520 1.957 1.660 - 2TET C37 61 2.627 1.964 1.749 - 2TET C38 62 2.628 2.065 1.841 - 2TET C39 63 2.527 2.159 1.848 - 2TET C40 64 2.421 2.160 1.756 - 2TET C41 65 2.541 2.258 1.963 - 2TET N2 66 2.415 2.283 2.036 - 2TET C42 67 2.598 2.384 1.902 - 2TET C43 68 2.145 2.015 1.814 - 2TET C44 69 2.073 2.033 1.930 - 2TET H20 70 1.836 2.254 1.844 - 2TET H21 71 1.968 2.241 1.628 - 2TET H22 72 2.471 2.023 1.407 - 2TET H23 73 2.185 1.819 1.160 - 2TET H24 74 2.288 1.837 1.034 - 2TET H25 75 2.163 1.962 1.053 - 2TET H26 76 2.065 2.023 1.253 - 2TET H27 77 1.987 2.069 1.475 - 2TET H28 78 2.519 1.877 1.587 - 2TET H29 79 2.712 1.896 1.749 - 2TET H30 80 2.711 2.060 1.910 - 2TET H31 81 2.348 2.239 1.768 - 2TET H32 82 2.619 2.218 2.029 - 2TET H33 83 2.332 2.299 1.977 - 2TET H34 84 2.631 2.448 1.984 - 2TET H35 85 2.521 2.427 1.837 - 2TET H36 86 2.681 2.366 1.833 - 2TET H37 87 2.225 1.942 1.806 - 2TET H38 88 2.098 1.974 2.018 - 3TET C45 89 2.404 2.297 2.175 - 3TET O5 90 2.510 2.286 2.239 - 3TET C46 91 2.283 2.350 2.236 - 3TET C47 92 2.173 2.368 2.154 - 3TET C48 93 2.048 2.403 2.214 - 3TET C49 94 2.044 2.437 2.351 - 3TET C50 95 1.916 2.495 2.405 - 3TET C51 96 1.860 2.467 2.535 - 3TET C52 97 1.748 2.544 2.573 - 3TET C53 98 1.694 2.649 2.504 - 3TET O6 99 1.586 2.709 2.564 - 3TET C54 100 1.550 2.837 2.512 - 3TET C55 101 1.752 2.674 2.381 - 3TET C56 102 1.861 2.601 2.330 - 3TET C57 103 1.908 2.358 2.620 - 3TET C58 104 1.923 2.380 2.757 - 3TET C59 105 1.972 2.277 2.838 - 3TET C60 106 1.990 2.148 2.791 - 3TET C61 107 1.966 2.123 2.654 - 3TET C62 108 1.932 2.229 2.568 - 3TET C63 109 1.995 1.987 2.599 - 3TET N3 110 2.117 1.987 2.517 - 3TET C64 111 1.884 1.942 2.512 - 3TET C65 112 2.154 2.429 2.431 - 3TET C66 113 2.271 2.373 2.375 - 3TET H39 114 2.170 2.345 2.049 - 3TET H40 115 1.957 2.401 2.155 - 3TET H41 116 1.697 2.514 2.665 - 3TET H42 117 1.627 2.897 2.462 - 3TET H43 118 1.513 2.906 2.590 - 3TET H44 119 1.468 2.819 2.443 - 3TET H45 120 1.714 2.754 2.318 - 3TET H46 121 1.910 2.635 2.239 - 3TET H47 122 1.919 2.479 2.802 - 3TET H48 123 1.991 2.299 2.942 - 3TET H49 124 2.021 2.060 2.846 - 3TET H50 125 1.929 2.218 2.459 - 3TET H51 126 2.006 1.920 2.684 - 3TET H52 127 2.108 2.025 2.422 - 3TET H53 128 1.791 1.923 2.566 - 3TET H54 129 1.915 1.842 2.480 - 3TET H55 130 1.871 1.993 2.415 - 3TET H56 131 2.146 2.451 2.537 - 3TET H57 132 2.355 2.364 2.442 - 4TET C67 133 2.240 1.937 2.550 - 4TET O7 134 2.257 1.877 2.656 - 4TET C68 135 2.337 1.914 2.440 - 4TET C69 136 2.302 1.952 2.307 - 4TET C70 137 2.389 1.916 2.203 - 4TET C71 138 2.505 1.837 2.227 - 4TET C72 139 2.584 1.790 2.119 - 4TET C73 140 2.724 1.794 2.113 - 4TET C74 141 2.792 1.727 2.009 - 4TET C75 142 2.726 1.664 1.909 - 4TET O8 143 2.795 1.599 1.816 - 4TET C76 144 2.726 1.549 1.700 - 4TET C77 145 2.584 1.670 1.912 - 4TET C78 146 2.516 1.720 2.016 - 4TET C79 147 2.807 1.870 2.217 - 4TET C80 148 2.923 1.815 2.255 - 4TET C81 149 3.021 1.886 2.325 - 4TET C82 150 2.983 2.014 2.370 - 4TET C83 151 2.863 2.079 2.340 - 4TET C84 152 2.777 2.003 2.258 - 4TET C85 153 2.832 2.211 2.395 - 4TET N4 154 2.703 2.215 2.456 - 4TET C86 155 2.854 2.321 2.288 - 4TET C87 156 2.538 1.813 2.361 - 4TET C88 157 2.456 1.848 2.462 - 4TET H58 158 2.213 2.006 2.273 - 4TET H59 159 2.349 1.929 2.103 - 4TET H60 160 2.900 1.731 2.000 - 4TET H61 161 2.697 1.625 1.627 - 4TET H62 162 2.633 1.499 1.727 - 4TET H63 163 2.787 1.478 1.645 - 4TET H64 164 2.528 1.609 1.840 - 4TET H65 165 2.409 1.705 2.023 - 4TET H66 166 2.937 1.710 2.233 - 4TET H67 167 3.113 1.841 2.360 - 4TET H68 168 3.061 2.070 2.422 - 4TET H69 169 2.689 2.053 2.219 - 4TET H70 170 2.910 2.229 2.470 - 4TET H71 171 2.621 2.227 2.396 - 4TET H72 172 2.783 2.311 2.205 - 4TET H73 173 2.955 2.325 2.247 - 4TET H74 174 2.834 2.419 2.331 - 4TET H75 175 2.631 1.759 2.382 - 4TET H76 176 2.494 1.815 2.559 - 5CAP C89 177 1.878 2.313 1.341 - 5CAP O9 178 1.779 2.261 1.434 - 5CAP H77 179 1.913 2.226 1.283 - 5CAP H78 180 1.963 2.355 1.395 - 5CAP H79 181 1.845 2.388 1.269 - 6CAP C90 182 2.342 2.313 2.721 - 6CAP C91 183 2.499 2.303 2.740 - 6CAP C92 184 2.531 2.193 2.835 - 6CAP C93 185 2.554 2.437 2.797 - 6CAP O10 186 2.556 2.276 2.606 - 6CAP C94 187 2.683 2.241 2.587 - 6CAP O11 188 2.771 2.228 2.670 - 6CAP H80 189 2.303 2.228 2.665 - 6CAP H81 190 2.311 2.405 2.670 - 6CAP H82 191 2.286 2.310 2.815 - 6CAP H83 192 2.629 2.206 2.880 - 6CAP H84 193 2.529 2.091 2.793 - 6CAP H85 194 2.456 2.185 2.915 - 6CAP H86 195 2.663 2.442 2.791 - 6CAP H87 196 2.513 2.515 2.733 - 6CAP H88 197 2.528 2.451 2.902 - 4.32877 4.32877 4.32877 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74000.0 - 197 - 1TET C1 1 1.712 2.004 1.625 - 1TET O1 2 1.768 2.087 1.556 - 1TET C2 3 1.594 2.051 1.705 - 1TET C3 4 1.502 1.958 1.754 - 1TET C4 5 1.387 2.008 1.816 - 1TET C5 6 1.361 2.145 1.837 - 1TET C6 7 1.248 2.186 1.915 - 1TET C7 8 1.255 2.265 2.032 - 1TET C8 9 1.134 2.292 2.101 - 1TET C9 10 1.013 2.237 2.061 - 1TET O2 11 0.895 2.259 2.116 - 1TET C10 12 0.878 2.316 2.246 - 1TET C11 13 1.011 2.156 1.953 - 1TET C12 14 1.126 2.135 1.877 - 1TET C13 15 1.380 2.300 2.095 - 1TET C14 16 1.423 2.431 2.121 - 1TET C15 17 1.546 2.460 2.172 - 1TET C16 18 1.636 2.355 2.203 - 1TET C17 19 1.605 2.225 2.168 - 1TET C18 20 1.479 2.196 2.116 - 1TET C19 21 1.710 2.117 2.189 - 1TET N1 22 1.789 2.114 2.065 - 1TET C20 23 1.655 1.982 2.217 - 1TET C21 24 1.452 2.233 1.795 - 1TET C22 25 1.570 2.192 1.728 - 1TET H1 26 1.525 1.852 1.751 - 1TET H2 27 1.320 1.931 1.853 - 1TET H3 28 1.141 2.353 2.190 - 1TET H4 29 0.891 2.425 2.244 - 1TET H5 30 0.954 2.273 2.312 - 1TET H6 31 0.780 2.297 2.290 - 1TET H7 32 0.913 2.114 1.932 - 1TET H8 33 1.124 2.079 1.784 - 1TET H9 34 1.361 2.519 2.108 - 1TET H10 35 1.580 2.562 2.190 - 1TET H11 36 1.738 2.375 2.231 - 1TET H12 37 1.443 2.097 2.090 - 1TET H13 38 1.775 2.146 2.273 - 1TET H14 39 1.735 2.117 1.979 - 1TET H15 40 1.583 1.980 2.300 - 1TET H16 41 1.737 1.912 2.242 - 1TET H17 42 1.598 1.947 2.130 - 1TET H18 43 1.433 2.340 1.804 - 1TET H19 44 1.644 2.265 1.698 - 2TET C23 45 1.924 2.102 2.052 - 2TET O3 46 1.990 2.092 2.155 - 2TET C24 47 1.996 2.119 1.928 - 2TET C25 48 1.956 2.218 1.836 - 2TET C26 49 2.028 2.241 1.718 - 2TET C27 50 2.131 2.155 1.684 - 2TET C28 51 2.199 2.180 1.554 - 2TET C29 52 2.338 2.162 1.535 - 2TET C30 53 2.388 2.173 1.404 - 2TET C31 54 2.316 2.209 1.292 - 2TET O4 55 2.357 2.212 1.166 - 2TET C32 56 2.499 2.208 1.144 - 2TET C33 57 2.177 2.239 1.314 - 2TET C34 58 2.123 2.221 1.441 - 2TET C35 59 2.437 2.138 1.643 - 2TET C36 60 2.523 2.035 1.621 - 2TET C37 61 2.624 1.996 1.721 - 2TET C38 62 2.634 2.068 1.841 - 2TET C39 63 2.546 2.181 1.863 - 2TET C40 64 2.452 2.214 1.758 - 2TET C41 65 2.567 2.257 1.990 - 2TET N2 66 2.433 2.274 2.051 - 2TET C42 67 2.641 2.384 1.964 - 2TET C43 68 2.167 2.057 1.774 - 2TET C44 69 2.099 2.037 1.895 - 2TET H20 70 1.873 2.280 1.868 - 2TET H21 71 1.991 2.323 1.656 - 2TET H22 72 2.496 2.164 1.390 - 2TET H23 73 2.553 2.277 1.209 - 2TET H24 74 2.523 2.232 1.040 - 2TET H25 75 2.541 2.108 1.164 - 2TET H26 76 2.111 2.260 1.230 - 2TET H27 77 2.016 2.232 1.451 - 2TET H28 78 2.519 1.969 1.535 - 2TET H29 79 2.686 1.908 1.704 - 2TET H30 80 2.714 2.041 1.909 - 2TET H31 81 2.391 2.303 1.770 - 2TET H32 82 2.627 2.203 2.064 - 2TET H33 83 2.354 2.241 1.995 - 2TET H34 84 2.694 2.428 2.049 - 2TET H35 85 2.574 2.454 1.912 - 2TET H36 86 2.721 2.363 1.892 - 2TET H37 87 2.248 1.989 1.749 - 2TET H38 88 2.126 1.954 1.960 - 3TET C45 89 2.415 2.295 2.186 - 3TET O5 90 2.514 2.284 2.259 - 3TET C46 91 2.291 2.364 2.224 - 3TET C47 92 2.180 2.374 2.136 - 3TET C48 93 2.056 2.430 2.177 - 3TET C49 94 2.044 2.488 2.306 - 3TET C50 95 1.921 2.561 2.346 - 3TET C51 96 1.854 2.546 2.475 - 3TET C52 97 1.735 2.615 2.495 - 3TET C53 98 1.684 2.706 2.405 - 3TET O6 99 1.564 2.760 2.436 - 3TET C54 100 1.543 2.897 2.395 - 3TET C55 101 1.746 2.722 2.282 - 3TET C56 102 1.861 2.649 2.250 - 3TET C57 103 1.903 2.442 2.569 - 3TET C58 104 1.914 2.480 2.703 - 3TET C59 105 1.963 2.393 2.800 - 3TET C60 106 1.997 2.264 2.765 - 3TET C61 107 1.967 2.214 2.636 - 3TET C62 108 1.923 2.306 2.529 - 3TET C63 109 1.990 2.070 2.610 - 3TET N3 110 2.091 2.046 2.508 - 3TET C64 111 1.868 2.001 2.556 - 3TET C65 112 2.154 2.482 2.393 - 3TET C66 113 2.273 2.413 2.354 - 3TET H39 114 2.184 2.346 2.031 - 3TET H40 115 1.969 2.440 2.111 - 3TET H41 116 1.692 2.608 2.594 - 3TET H42 117 1.530 2.894 2.286 - 3TET H43 118 1.624 2.969 2.412 - 3TET H44 119 1.451 2.937 2.437 - 3TET H45 120 1.707 2.781 2.200 - 3TET H46 121 1.901 2.658 2.150 - 3TET H47 122 1.894 2.582 2.735 - 3TET H48 123 1.978 2.429 2.901 - 3TET H49 124 2.035 2.197 2.843 - 3TET H50 125 1.909 2.270 2.427 - 3TET H51 126 2.022 2.030 2.707 - 3TET H52 127 2.071 2.077 2.413 - 3TET H53 128 1.842 2.036 2.455 - 3TET H54 129 1.782 2.020 2.621 - 3TET H55 130 1.882 1.893 2.549 - 3TET H56 131 2.139 2.520 2.493 - 3TET H57 132 2.352 2.414 2.428 - 4TET C67 133 2.215 1.988 2.531 - 4TET O7 134 2.238 1.951 2.644 - 4TET C68 135 2.300 1.954 2.417 - 4TET C69 136 2.274 1.997 2.283 - 4TET C70 137 2.358 1.966 2.181 - 4TET C71 138 2.470 1.877 2.200 - 4TET C72 139 2.533 1.821 2.080 - 4TET C73 140 2.668 1.804 2.073 - 4TET C74 141 2.723 1.743 1.951 - 4TET C75 142 2.639 1.699 1.844 - 4TET O8 143 2.703 1.643 1.738 - 4TET C76 144 2.657 1.509 1.710 - 4TET C77 145 2.505 1.733 1.845 - 4TET C78 146 2.455 1.795 1.963 - 4TET C79 147 2.774 1.849 2.173 - 4TET C80 148 2.884 1.766 2.208 - 4TET C81 149 2.981 1.812 2.296 - 4TET C82 150 2.969 1.939 2.346 - 4TET C83 151 2.856 2.015 2.330 - 4TET C84 152 2.761 1.973 2.233 - 4TET C85 153 2.830 2.146 2.401 - 4TET N4 154 2.695 2.148 2.451 - 4TET C86 155 2.861 2.263 2.315 - 4TET C87 156 2.494 1.833 2.331 - 4TET C88 157 2.406 1.867 2.437 - 4TET H58 158 2.199 2.075 2.279 - 4TET H59 159 2.335 2.012 2.086 - 4TET H60 160 2.831 1.724 1.947 - 4TET H61 161 2.644 1.500 1.601 - 4TET H62 162 2.557 1.487 1.751 - 4TET H63 163 2.732 1.436 1.741 - 4TET H64 164 2.440 1.716 1.761 - 4TET H65 165 2.347 1.808 1.957 - 4TET H66 166 2.899 1.667 2.165 - 4TET H67 167 3.067 1.755 2.329 - 4TET H68 168 3.043 1.973 2.417 - 4TET H69 169 2.676 2.035 2.208 - 4TET H70 170 2.905 2.145 2.482 - 4TET H71 171 2.628 2.186 2.384 - 4TET H72 172 2.789 2.274 2.233 - 4TET H73 173 2.959 2.238 2.275 - 4TET H74 174 2.860 2.360 2.366 - 4TET H75 175 2.579 1.770 2.351 - 4TET H76 176 2.424 1.813 2.530 - 5CAP C89 177 1.858 1.835 1.562 - 5CAP O9 178 1.737 1.874 1.629 - 5CAP H77 179 1.894 1.735 1.588 - 5CAP H78 180 1.940 1.902 1.588 - 5CAP H79 181 1.841 1.845 1.454 - 6CAP C90 182 2.562 2.387 2.782 - 6CAP C91 183 2.482 2.263 2.728 - 6CAP C92 184 2.335 2.304 2.711 - 6CAP C93 185 2.478 2.154 2.840 - 6CAP O10 186 2.529 2.225 2.599 - 6CAP C94 187 2.659 2.183 2.581 - 6CAP O11 188 2.742 2.163 2.671 - 6CAP H80 189 2.574 2.456 2.698 - 6CAP H81 190 2.660 2.353 2.817 - 6CAP H82 191 2.510 2.442 2.861 - 6CAP H83 192 2.290 2.334 2.806 - 6CAP H84 193 2.282 2.219 2.666 - 6CAP H85 194 2.327 2.388 2.639 - 6CAP H86 195 2.447 2.056 2.803 - 6CAP H87 196 2.577 2.135 2.884 - 6CAP H88 197 2.410 2.189 2.918 - 4.34173 4.34173 4.34173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88000.0 - 197 - 1TET C1 1 1.202 2.404 1.602 - 1TET O1 2 1.085 2.446 1.582 - 1TET C2 3 1.222 2.266 1.661 - 1TET C3 4 1.351 2.221 1.690 - 1TET C4 5 1.378 2.097 1.746 - 1TET C5 6 1.273 2.016 1.788 - 1TET C6 7 1.290 1.891 1.864 - 1TET C7 8 1.376 1.882 1.982 - 1TET C8 9 1.387 1.756 2.041 - 1TET C9 10 1.320 1.637 1.993 - 1TET O2 11 1.333 1.524 2.065 - 1TET C10 12 1.259 1.406 2.020 - 1TET C11 13 1.232 1.659 1.881 - 1TET C12 14 1.222 1.781 1.819 - 1TET C13 15 1.452 1.995 2.044 - 1TET C14 16 1.393 2.116 2.078 - 1TET C15 17 1.468 2.221 2.132 - 1TET C16 18 1.600 2.200 2.171 - 1TET C17 19 1.661 2.075 2.146 - 1TET C18 20 1.584 1.973 2.084 - 1TET C19 21 1.810 2.060 2.187 - 1TET N1 22 1.891 2.091 2.072 - 1TET C20 23 1.847 1.924 2.247 - 1TET C21 24 1.135 2.054 1.757 - 1TET C22 25 1.112 2.182 1.697 - 1TET H1 26 1.432 2.284 1.654 - 1TET H2 27 1.481 2.062 1.761 - 1TET H3 28 1.442 1.750 2.134 - 1TET H4 29 1.280 1.319 2.083 - 1TET H5 30 1.283 1.381 1.917 - 1TET H6 31 1.154 1.432 2.028 - 1TET H7 32 1.164 1.580 1.847 - 1TET H8 33 1.165 1.787 1.727 - 1TET H9 34 1.290 2.133 2.049 - 1TET H10 35 1.419 2.317 2.142 - 1TET H11 36 1.662 2.282 2.207 - 1TET H12 37 1.622 1.871 2.072 - 1TET H13 38 1.823 2.133 2.268 - 1TET H14 39 1.883 2.027 1.994 - 1TET H15 40 1.767 1.902 2.318 - 1TET H16 41 1.933 1.920 2.315 - 1TET H17 42 1.852 1.842 2.174 - 1TET H18 43 1.051 1.992 1.785 - 1TET H19 44 1.011 2.217 1.679 - 2TET C23 45 1.955 2.210 2.048 - 2TET O3 46 1.975 2.287 2.142 - 2TET C24 47 2.018 2.240 1.918 - 2TET C25 48 2.041 2.374 1.880 - 2TET C26 49 2.113 2.406 1.762 - 2TET C27 50 2.165 2.300 1.691 - 2TET C28 51 2.247 2.318 1.567 - 2TET C29 52 2.361 2.243 1.548 - 2TET C30 53 2.427 2.264 1.424 - 2TET C31 54 2.389 2.353 1.327 - 2TET O4 55 2.462 2.354 1.211 - 2TET C32 56 2.420 2.451 1.112 - 2TET C33 57 2.277 2.439 1.357 - 2TET C34 58 2.203 2.413 1.474 - 2TET C35 59 2.430 2.154 1.643 - 2TET C36 60 2.464 2.025 1.592 - 2TET C37 61 2.525 1.933 1.677 - 2TET C38 62 2.555 1.966 1.803 - 2TET C39 63 2.516 2.093 1.854 - 2TET C40 64 2.454 2.191 1.771 - 2TET C41 65 2.552 2.120 2.000 - 2TET N2 66 2.474 2.226 2.055 - 2TET C42 67 2.699 2.163 1.995 - 2TET C43 68 2.134 2.170 1.727 - 2TET C44 69 2.063 2.134 1.840 - 2TET H20 70 2.012 2.463 1.934 - 2TET H21 71 2.121 2.511 1.739 - 2TET H22 72 2.522 2.213 1.406 - 2TET H23 73 2.493 2.456 1.031 - 2TET H24 74 2.414 2.554 1.149 - 2TET H25 75 2.323 2.423 1.071 - 2TET H26 76 2.242 2.518 1.292 - 2TET H27 77 2.111 2.463 1.500 - 2TET H28 78 2.457 2.003 1.486 - 2TET H29 79 2.571 1.839 1.647 - 2TET H30 80 2.603 1.903 1.876 - 2TET H31 81 2.427 2.291 1.806 - 2TET H32 82 2.534 2.028 2.056 - 2TET H33 83 2.429 2.294 1.994 - 2TET H34 84 2.712 2.256 1.939 - 2TET H35 85 2.752 2.083 1.942 - 2TET H36 86 2.734 2.184 2.096 - 2TET H37 87 2.164 2.091 1.659 - 2TET H38 88 2.037 2.031 1.864 - 3TET C45 89 2.475 2.256 2.190 - 3TET O5 90 2.526 2.178 2.270 - 3TET C46 91 2.402 2.377 2.232 - 3TET C47 92 2.291 2.417 2.162 - 3TET C48 93 2.227 2.536 2.200 - 3TET C49 94 2.269 2.607 2.313 - 3TET C50 95 2.193 2.731 2.350 - 3TET C51 96 2.124 2.746 2.473 - 3TET C52 97 2.078 2.876 2.507 - 3TET C53 98 2.075 2.978 2.414 - 3TET O6 99 2.016 3.101 2.446 - 3TET C54 100 1.879 3.092 2.395 - 3TET C55 101 2.138 2.964 2.292 - 3TET C56 102 2.200 2.846 2.262 - 3TET C57 103 2.099 2.635 2.565 - 3TET C58 104 2.118 2.651 2.699 - 3TET C59 105 2.076 2.552 2.792 - 3TET C60 106 2.020 2.428 2.748 - 3TET C61 107 2.004 2.408 2.607 - 3TET C62 108 2.043 2.518 2.519 - 3TET C63 109 1.931 2.286 2.562 - 3TET N3 110 2.011 2.200 2.481 - 3TET C64 111 1.805 2.333 2.482 - 3TET C65 112 2.378 2.561 2.387 - 3TET C66 113 2.444 2.447 2.348 - 3TET H39 114 2.247 2.369 2.075 - 3TET H40 115 2.139 2.561 2.141 - 3TET H41 116 2.028 2.900 2.601 - 3TET H42 117 1.871 3.116 2.289 - 3TET H43 118 1.816 3.162 2.451 - 3TET H44 119 1.831 2.994 2.408 - 3TET H45 120 2.142 3.046 2.222 - 3TET H46 121 2.252 2.831 2.167 - 3TET H47 122 2.157 2.742 2.742 - 3TET H48 123 2.079 2.584 2.896 - 3TET H49 124 1.986 2.356 2.822 - 3TET H50 125 2.023 2.507 2.413 - 3TET H51 126 1.888 2.229 2.644 - 3TET H52 127 2.011 2.215 2.380 - 3TET H53 128 1.740 2.396 2.543 - 3TET H54 129 1.756 2.241 2.449 - 3TET H55 130 1.829 2.397 2.395 - 3TET H56 131 2.416 2.612 2.475 - 3TET H57 132 2.526 2.420 2.413 - 4TET C67 133 2.091 2.095 2.524 - 4TET O7 134 2.091 2.064 2.642 - 4TET C68 135 2.160 2.013 2.429 - 4TET C69 136 2.198 2.059 2.302 - 4TET C70 137 2.268 1.981 2.213 - 4TET C71 138 2.299 1.849 2.237 - 4TET C72 139 2.360 1.767 2.131 - 4TET C73 140 2.485 1.703 2.138 - 4TET C74 141 2.529 1.632 2.029 - 4TET C75 142 2.454 1.621 1.905 - 4TET O8 143 2.513 1.573 1.789 - 4TET C76 144 2.610 1.469 1.805 - 4TET C77 145 2.333 1.684 1.907 - 4TET C78 146 2.282 1.750 2.017 - 4TET C79 147 2.573 1.710 2.261 - 4TET C80 148 2.620 1.591 2.319 - 4TET C81 149 2.700 1.596 2.435 - 4TET C82 150 2.743 1.713 2.478 - 4TET C83 151 2.704 1.833 2.424 - 4TET C84 152 2.616 1.831 2.315 - 4TET C85 153 2.762 1.959 2.479 - 4TET N4 154 2.651 2.051 2.510 - 4TET C86 155 2.847 2.026 2.368 - 4TET C87 156 2.281 1.806 2.366 - 4TET C88 157 2.209 1.882 2.456 - 4TET H58 158 2.177 2.160 2.270 - 4TET H59 159 2.287 2.020 2.114 - 4TET H60 160 2.630 1.592 2.036 - 4TET H61 161 2.613 1.411 1.712 - 4TET H62 162 2.585 1.398 1.885 - 4TET H63 163 2.710 1.511 1.817 - 4TET H64 164 2.278 1.683 1.813 - 4TET H65 165 2.189 1.806 2.023 - 4TET H66 166 2.597 1.496 2.273 - 4TET H67 167 2.720 1.505 2.492 - 4TET H68 168 2.819 1.711 2.556 - 4TET H69 169 2.602 1.924 2.261 - 4TET H70 170 2.829 1.941 2.563 - 4TET H71 171 2.597 2.090 2.433 - 4TET H72 172 2.789 2.069 2.285 - 4TET H73 173 2.914 1.953 2.323 - 4TET H74 174 2.910 2.110 2.404 - 4TET H75 175 2.321 1.714 2.407 - 4TET H76 176 2.177 1.834 2.547 - 5CAP C89 177 1.293 2.579 1.475 - 5CAP O9 178 1.313 2.483 1.579 - 5CAP H77 179 1.385 2.611 1.424 - 5CAP H78 180 1.234 2.665 1.506 - 5CAP H79 181 1.224 2.535 1.403 - 6CAP C90 182 2.602 2.393 2.794 - 6CAP C91 183 2.502 2.292 2.747 - 6CAP C92 184 2.372 2.363 2.713 - 6CAP C93 185 2.466 2.194 2.864 - 6CAP O10 186 2.549 2.230 2.624 - 6CAP C94 187 2.638 2.128 2.627 - 6CAP O11 188 2.720 2.105 2.716 - 6CAP H80 189 2.620 2.470 2.718 - 6CAP H81 190 2.694 2.337 2.815 - 6CAP H82 191 2.573 2.437 2.890 - 6CAP H83 192 2.297 2.298 2.666 - 6CAP H84 193 2.386 2.439 2.637 - 6CAP H85 194 2.326 2.412 2.800 - 6CAP H86 195 2.413 2.243 2.945 - 6CAP H87 196 2.399 2.112 2.835 - 6CAP H88 197 2.552 2.151 2.917 - 4.33169 4.33169 4.33169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90000.0 - 197 - 1TET C1 1 1.254 2.038 1.370 - 1TET O1 2 1.154 2.005 1.308 - 1TET C2 3 1.295 1.960 1.486 - 1TET C3 4 1.418 1.990 1.551 - 1TET C4 5 1.453 1.911 1.657 - 1TET C5 6 1.376 1.808 1.704 - 1TET C6 7 1.419 1.723 1.813 - 1TET C7 8 1.463 1.772 1.941 - 1TET C8 9 1.500 1.679 2.037 - 1TET C9 10 1.500 1.541 2.014 - 1TET O2 11 1.547 1.463 2.115 - 1TET C10 12 1.614 1.342 2.081 - 1TET C11 13 1.455 1.495 1.891 - 1TET C12 14 1.408 1.581 1.795 - 1TET C13 15 1.462 1.920 1.979 - 1TET C14 16 1.347 2.002 1.958 - 1TET C15 17 1.340 2.128 2.012 - 1TET C16 18 1.450 2.186 2.078 - 1TET C17 19 1.567 2.103 2.104 - 1TET C18 20 1.569 1.970 2.057 - 1TET C19 21 1.683 2.161 2.179 - 1TET N1 22 1.794 2.177 2.085 - 1TET C20 23 1.722 2.067 2.292 - 1TET C21 24 1.251 1.783 1.641 - 1TET C22 25 1.211 1.860 1.534 - 1TET H1 26 1.487 2.069 1.519 - 1TET H2 27 1.543 1.931 1.714 - 1TET H3 28 1.531 1.715 2.135 - 1TET H4 29 1.684 1.357 1.997 - 1TET H5 30 1.547 1.262 2.044 - 1TET H6 31 1.669 1.306 2.168 - 1TET H7 32 1.453 1.387 1.876 - 1TET H8 33 1.373 1.550 1.697 - 1TET H9 34 1.260 1.958 1.912 - 1TET H10 35 1.245 2.178 1.997 - 1TET H11 36 1.451 2.285 2.122 - 1TET H12 37 1.652 1.913 2.096 - 1TET H13 38 1.654 2.254 2.229 - 1TET H14 39 1.780 2.140 1.991 - 1TET H15 40 1.783 2.122 2.363 - 1TET H16 41 1.767 1.976 2.250 - 1TET H17 42 1.630 2.039 2.346 - 1TET H18 43 1.189 1.696 1.664 - 1TET H19 44 1.115 1.840 1.487 - 2TET C23 45 1.899 2.268 2.096 - 2TET O3 46 1.918 2.330 2.205 - 2TET C24 47 1.982 2.305 1.980 - 2TET C25 48 2.039 2.431 1.970 - 2TET C26 49 2.108 2.466 1.850 - 2TET C27 50 2.137 2.369 1.753 - 2TET C28 51 2.213 2.403 1.634 - 2TET C29 52 2.326 2.333 1.589 - 2TET C30 53 2.385 2.377 1.468 - 2TET C31 54 2.344 2.484 1.393 - 2TET O4 55 2.423 2.522 1.289 - 2TET C32 56 2.406 2.662 1.242 - 2TET C33 57 2.228 2.549 1.432 - 2TET C34 58 2.165 2.507 1.550 - 2TET C35 59 2.398 2.226 1.666 - 2TET C36 60 2.414 2.094 1.614 - 2TET C37 61 2.482 1.995 1.687 - 2TET C38 62 2.535 2.028 1.812 - 2TET C39 63 2.518 2.158 1.868 - 2TET C40 64 2.439 2.249 1.794 - 2TET C41 65 2.575 2.173 2.011 - 2TET N2 66 2.488 2.276 2.075 - 2TET C42 67 2.723 2.223 2.016 - 2TET C43 68 2.084 2.241 1.770 - 2TET C44 69 2.009 2.212 1.877 - 2TET H20 70 2.026 2.503 2.051 - 2TET H21 71 2.142 2.567 1.832 - 2TET H22 72 2.479 2.337 1.435 - 2TET H23 73 2.420 2.731 1.326 - 2TET H24 74 2.308 2.683 1.199 - 2TET H25 75 2.479 2.687 1.165 - 2TET H26 76 2.188 2.632 1.377 - 2TET H27 77 2.072 2.552 1.582 - 2TET H28 78 2.367 2.070 1.519 - 2TET H29 79 2.492 1.896 1.645 - 2TET H30 80 2.574 1.946 1.871 - 2TET H31 81 2.424 2.348 1.836 - 2TET H32 82 2.571 2.078 2.067 - 2TET H33 83 2.415 2.318 2.019 - 2TET H34 84 2.791 2.143 1.985 - 2TET H35 85 2.755 2.254 2.115 - 2TET H36 86 2.729 2.312 1.952 - 2TET H37 87 2.107 2.159 1.702 - 2TET H38 88 1.970 2.110 1.881 - 3TET C45 89 2.471 2.290 2.213 - 3TET O5 90 2.534 2.220 2.293 - 3TET C46 91 2.384 2.403 2.254 - 3TET C47 92 2.320 2.492 2.166 - 3TET C48 93 2.249 2.610 2.207 - 3TET C49 94 2.244 2.653 2.342 - 3TET C50 95 2.174 2.771 2.387 - 3TET C51 96 2.113 2.780 2.514 - 3TET C52 97 2.050 2.900 2.552 - 3TET C53 98 2.046 3.012 2.469 - 3TET O6 99 1.986 3.124 2.522 - 3TET C54 100 1.955 3.237 2.442 - 3TET C55 101 2.098 2.997 2.340 - 3TET C56 102 2.162 2.879 2.305 - 3TET C57 103 2.093 2.666 2.607 - 3TET C58 104 2.155 2.673 2.736 - 3TET C59 105 2.142 2.566 2.822 - 3TET C60 106 2.069 2.453 2.793 - 3TET C61 107 2.007 2.445 2.664 - 3TET C62 108 2.023 2.551 2.571 - 3TET C63 109 1.935 2.322 2.624 - 3TET N3 110 2.006 2.250 2.518 - 3TET C64 111 1.786 2.339 2.588 - 3TET C65 112 2.314 2.565 2.429 - 3TET C66 113 2.376 2.443 2.392 - 3TET H39 114 2.328 2.476 2.058 - 3TET H40 115 2.192 2.667 2.133 - 3TET H41 116 1.999 2.904 2.648 - 3TET H42 117 1.905 3.217 2.346 - 3TET H43 118 2.042 3.304 2.433 - 3TET H44 119 1.885 3.298 2.501 - 3TET H45 120 2.106 3.072 2.262 - 3TET H46 121 2.196 2.880 2.202 - 3TET H47 122 2.220 2.756 2.764 - 3TET H48 123 2.205 2.563 2.911 - 3TET H49 124 2.054 2.375 2.867 - 3TET H50 125 1.991 2.533 2.469 - 3TET H51 126 1.930 2.257 2.712 - 3TET H52 127 1.997 2.280 2.421 - 3TET H53 128 1.786 2.374 2.484 - 3TET H54 129 1.735 2.417 2.646 - 3TET H55 130 1.727 2.247 2.589 - 3TET H56 131 2.317 2.592 2.534 - 3TET H57 132 2.411 2.376 2.468 - 4TET C67 133 2.093 2.148 2.540 - 4TET O7 134 2.112 2.112 2.656 - 4TET C68 135 2.143 2.073 2.427 - 4TET C69 136 2.157 2.120 2.298 - 4TET C70 137 2.217 2.050 2.191 - 4TET C71 138 2.272 1.918 2.214 - 4TET C72 139 2.327 1.841 2.102 - 4TET C73 140 2.436 1.747 2.106 - 4TET C74 141 2.470 1.672 1.988 - 4TET C75 142 2.409 1.685 1.864 - 4TET O8 143 2.434 1.608 1.753 - 4TET C76 144 2.572 1.578 1.730 - 4TET C77 145 2.303 1.783 1.859 - 4TET C78 146 2.270 1.857 1.971 - 4TET C79 147 2.517 1.732 2.229 - 4TET C80 148 2.560 1.602 2.261 - 4TET C81 149 2.650 1.588 2.370 - 4TET C82 150 2.701 1.699 2.436 - 4TET C83 151 2.666 1.826 2.397 - 4TET C84 152 2.566 1.841 2.303 - 4TET C85 153 2.732 1.948 2.455 - 4TET N4 154 2.637 2.042 2.502 - 4TET C86 155 2.816 2.008 2.346 - 4TET C87 156 2.265 1.870 2.350 - 4TET C88 157 2.202 1.943 2.452 - 4TET H58 158 2.123 2.221 2.277 - 4TET H59 159 2.233 2.107 2.100 - 4TET H60 160 2.543 1.592 2.002 - 4TET H61 161 2.637 1.666 1.728 - 4TET H62 162 2.582 1.530 1.632 - 4TET H63 163 2.603 1.503 1.804 - 4TET H64 164 2.246 1.799 1.769 - 4TET H65 165 2.194 1.932 1.948 - 4TET H66 166 2.534 1.511 2.208 - 4TET H67 167 2.680 1.491 2.409 - 4TET H68 168 2.776 1.668 2.508 - 4TET H69 169 2.537 1.942 2.277 - 4TET H70 170 2.808 1.912 2.527 - 4TET H71 171 2.600 2.107 2.434 - 4TET H72 172 2.887 1.940 2.298 - 4TET H73 173 2.872 2.095 2.384 - 4TET H74 174 2.753 2.048 2.265 - 4TET H75 175 2.309 1.772 2.363 - 4TET H76 176 2.199 1.905 2.554 - 5CAP C89 177 1.289 2.227 1.234 - 5CAP O9 178 1.328 2.147 1.340 - 5CAP H77 179 1.277 2.171 1.141 - 5CAP H78 180 1.358 2.308 1.206 - 5CAP H79 181 1.190 2.265 1.257 - 6CAP C90 182 2.603 2.270 2.876 - 6CAP C91 183 2.493 2.224 2.788 - 6CAP C92 184 2.400 2.337 2.770 - 6CAP C93 185 2.415 2.100 2.846 - 6CAP O10 186 2.552 2.192 2.660 - 6CAP C94 187 2.628 2.081 2.633 - 6CAP O11 188 2.690 2.022 2.720 - 6CAP H80 189 2.653 2.352 2.826 - 6CAP H81 190 2.673 2.189 2.899 - 6CAP H82 191 2.566 2.307 2.973 - 6CAP H83 192 2.326 2.300 2.699 - 6CAP H84 193 2.453 2.424 2.731 - 6CAP H85 194 2.358 2.366 2.867 - 6CAP H86 195 2.348 2.053 2.774 - 6CAP H87 196 2.491 2.026 2.874 - 6CAP H88 197 2.358 2.128 2.934 - 4.35715 4.35715 4.35715 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92000.0 - 197 - 1TET C1 1 1.650 2.111 1.542 - 1TET O1 2 1.738 2.196 1.530 - 1TET C2 3 1.537 2.138 1.636 - 1TET C3 4 1.442 2.038 1.679 - 1TET C4 5 1.345 2.071 1.768 - 1TET C5 6 1.329 2.200 1.813 - 1TET C6 7 1.215 2.230 1.896 - 1TET C7 8 1.226 2.288 2.025 - 1TET C8 9 1.106 2.322 2.092 - 1TET C9 10 0.982 2.308 2.031 - 1TET O2 11 0.878 2.347 2.109 - 1TET C10 12 0.752 2.303 2.074 - 1TET C11 13 0.978 2.253 1.903 - 1TET C12 14 1.093 2.212 1.837 - 1TET C13 15 1.360 2.312 2.085 - 1TET C14 16 1.377 2.436 2.139 - 1TET C15 17 1.494 2.475 2.201 - 1TET C16 18 1.598 2.381 2.218 - 1TET C17 19 1.580 2.253 2.163 - 1TET C18 20 1.461 2.221 2.100 - 1TET C19 21 1.691 2.146 2.179 - 1TET N1 22 1.775 2.167 2.065 - 1TET C20 23 1.633 2.002 2.189 - 1TET C21 24 1.417 2.298 1.775 - 1TET C22 25 1.521 2.267 1.689 - 1TET H1 26 1.451 1.936 1.644 - 1TET H2 27 1.273 1.997 1.805 - 1TET H3 28 1.101 2.349 2.198 - 1TET H4 29 0.720 2.348 1.979 - 1TET H5 30 0.681 2.328 2.153 - 1TET H6 31 0.746 2.194 2.058 - 1TET H7 32 0.887 2.243 1.847 - 1TET H8 33 1.077 2.186 1.732 - 1TET H9 34 1.297 2.510 2.140 - 1TET H10 35 1.501 2.568 2.254 - 1TET H11 36 1.688 2.410 2.271 - 1TET H12 37 1.444 2.122 2.058 - 1TET H13 38 1.749 2.163 2.271 - 1TET H14 39 1.732 2.185 1.974 - 1TET H15 40 1.564 1.992 2.273 - 1TET H16 41 1.712 1.929 2.207 - 1TET H17 42 1.578 1.984 2.096 - 1TET H18 43 1.408 2.399 1.814 - 1TET H19 44 1.596 2.337 1.654 - 2TET C23 45 1.910 2.129 2.067 - 2TET O3 46 1.966 2.098 2.169 - 2TET C24 47 1.981 2.134 1.939 - 2TET C25 48 1.953 2.236 1.844 - 2TET C26 49 2.023 2.229 1.722 - 2TET C27 50 2.121 2.135 1.689 - 2TET C28 51 2.193 2.125 1.561 - 2TET C29 52 2.330 2.087 1.545 - 2TET C30 53 2.373 2.074 1.415 - 2TET C31 54 2.291 2.098 1.306 - 2TET O4 55 2.359 2.092 1.189 - 2TET C32 56 2.316 2.174 1.075 - 2TET C33 57 2.159 2.132 1.321 - 2TET C34 58 2.111 2.152 1.450 - 2TET C35 59 2.430 2.054 1.647 - 2TET C36 60 2.518 1.942 1.643 - 2TET C37 61 2.622 1.929 1.741 - 2TET C38 62 2.636 2.022 1.845 - 2TET C39 63 2.546 2.129 1.856 - 2TET C40 64 2.449 2.148 1.755 - 2TET C41 65 2.557 2.231 1.971 - 2TET N2 66 2.430 2.270 2.032 - 2TET C42 67 2.607 2.371 1.921 - 2TET C43 68 2.159 2.052 1.791 - 2TET C44 69 2.086 2.051 1.910 - 2TET H20 70 1.879 2.311 1.868 - 2TET H21 71 2.007 2.310 1.652 - 2TET H22 72 2.475 2.047 1.392 - 2TET H23 73 2.225 2.132 1.030 - 2TET H24 74 2.392 2.184 0.997 - 2TET H25 75 2.294 2.275 1.109 - 2TET H26 76 2.097 2.154 1.235 - 2TET H27 77 2.007 2.179 1.465 - 2TET H28 78 2.511 1.863 1.567 - 2TET H29 79 2.696 1.851 1.729 - 2TET H30 80 2.715 2.009 1.918 - 2TET H31 81 2.388 2.237 1.756 - 2TET H32 82 2.622 2.183 2.045 - 2TET H33 83 2.356 2.284 1.963 - 2TET H34 84 2.525 2.425 1.871 - 2TET H35 85 2.686 2.364 1.846 - 2TET H36 86 2.628 2.428 2.011 - 2TET H37 87 2.238 1.978 1.779 - 2TET H38 88 2.107 1.964 1.972 - 3TET C45 89 2.410 2.307 2.162 - 3TET O5 90 2.516 2.305 2.229 - 3TET C46 91 2.282 2.350 2.225 - 3TET C47 92 2.173 2.380 2.142 - 3TET C48 93 2.053 2.429 2.205 - 3TET C49 94 2.047 2.463 2.337 - 3TET C50 95 1.928 2.528 2.393 - 3TET C51 96 1.873 2.499 2.521 - 3TET C52 97 1.772 2.586 2.564 - 3TET C53 98 1.728 2.697 2.493 - 3TET O6 99 1.629 2.769 2.544 - 3TET C54 100 1.640 2.910 2.523 - 3TET C55 101 1.773 2.715 2.366 - 3TET C56 102 1.879 2.639 2.318 - 3TET C57 103 1.914 2.387 2.606 - 3TET C58 104 1.931 2.412 2.746 - 3TET C59 105 1.964 2.297 2.826 - 3TET C60 106 1.989 2.173 2.767 - 3TET C61 107 1.961 2.150 2.637 - 3TET C62 108 1.929 2.257 2.554 - 3TET C63 109 1.986 2.013 2.579 - 3TET N3 110 2.102 2.012 2.493 - 3TET C64 111 1.871 1.958 2.501 - 3TET C65 112 2.153 2.431 2.420 - 3TET C66 113 2.271 2.375 2.365 - 3TET H39 114 2.174 2.358 2.036 - 3TET H40 115 1.975 2.444 2.132 - 3TET H41 116 1.711 2.568 2.651 - 3TET H42 117 1.742 2.948 2.514 - 3TET H43 118 1.596 2.963 2.607 - 3TET H44 119 1.586 2.950 2.436 - 3TET H45 120 1.733 2.791 2.298 - 3TET H46 121 1.915 2.669 2.220 - 3TET H47 122 1.931 2.511 2.790 - 3TET H48 123 1.980 2.307 2.933 - 3TET H49 124 2.023 2.091 2.829 - 3TET H50 125 1.908 2.235 2.450 - 3TET H51 126 1.994 1.950 2.668 - 3TET H52 127 2.091 2.030 2.394 - 3TET H53 128 1.910 1.868 2.454 - 3TET H54 129 1.829 2.028 2.428 - 3TET H55 130 1.784 1.939 2.564 - 3TET H56 131 2.154 2.456 2.526 - 3TET H57 132 2.350 2.352 2.436 - 4TET C67 133 2.229 1.974 2.541 - 4TET O7 134 2.245 1.978 2.662 - 4TET C68 135 2.332 1.934 2.442 - 4TET C69 136 2.329 1.979 2.315 - 4TET C70 137 2.415 1.943 2.215 - 4TET C71 138 2.507 1.842 2.245 - 4TET C72 139 2.584 1.780 2.139 - 4TET C73 140 2.725 1.787 2.131 - 4TET C74 141 2.790 1.728 2.028 - 4TET C75 142 2.722 1.651 1.934 - 4TET O8 143 2.784 1.586 1.830 - 4TET C76 144 2.926 1.571 1.837 - 4TET C77 145 2.581 1.641 1.939 - 4TET C78 146 2.515 1.705 2.043 - 4TET C79 147 2.805 1.872 2.223 - 4TET C80 148 2.917 1.809 2.278 - 4TET C81 149 3.000 1.879 2.362 - 4TET C82 150 2.975 2.012 2.389 - 4TET C83 151 2.866 2.080 2.332 - 4TET C84 152 2.780 2.010 2.247 - 4TET C85 153 2.848 2.227 2.365 - 4TET N4 154 2.722 2.258 2.421 - 4TET C86 155 2.881 2.320 2.244 - 4TET C87 156 2.517 1.786 2.378 - 4TET C88 157 2.427 1.835 2.476 - 4TET H58 158 2.259 2.056 2.283 - 4TET H59 159 2.404 1.982 2.115 - 4TET H60 160 2.898 1.736 2.025 - 4TET H61 161 2.953 1.521 1.931 - 4TET H62 162 2.978 1.667 1.834 - 4TET H63 163 2.961 1.509 1.753 - 4TET H64 164 2.524 1.578 1.871 - 4TET H65 165 2.407 1.693 2.053 - 4TET H66 166 2.944 1.706 2.260 - 4TET H67 167 3.084 1.830 2.412 - 4TET H68 168 3.030 2.068 2.464 - 4TET H69 169 2.694 2.057 2.201 - 4TET H70 170 2.927 2.254 2.436 - 4TET H71 171 2.648 2.277 2.354 - 4TET H72 172 2.989 2.308 2.223 - 4TET H73 173 2.859 2.423 2.271 - 4TET H74 174 2.820 2.297 2.157 - 4TET H75 175 2.570 1.696 2.406 - 4TET H76 176 2.422 1.787 2.573 - 5CAP C89 177 1.741 1.993 1.365 - 5CAP O9 178 1.647 1.995 1.471 - 5CAP H77 179 1.833 1.965 1.417 - 5CAP H78 180 1.764 2.084 1.311 - 5CAP H79 181 1.714 1.917 1.290 - 6CAP C90 182 2.592 2.351 2.832 - 6CAP C91 183 2.518 2.264 2.728 - 6CAP C92 184 2.368 2.310 2.720 - 6CAP C93 185 2.521 2.118 2.767 - 6CAP O10 186 2.564 2.272 2.591 - 6CAP C94 187 2.688 2.245 2.554 - 6CAP O11 188 2.779 2.225 2.634 - 6CAP H80 189 2.686 2.303 2.858 - 6CAP H81 190 2.536 2.369 2.925 - 6CAP H82 191 2.611 2.445 2.782 - 6CAP H83 192 2.361 2.418 2.703 - 6CAP H84 193 2.314 2.279 2.810 - 6CAP H85 194 2.311 2.255 2.644 - 6CAP H86 195 2.623 2.083 2.791 - 6CAP H87 196 2.451 2.101 2.849 - 6CAP H88 197 2.490 2.050 2.688 - 4.35633 4.35633 4.35633 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94000.0 - 197 - 1TET C1 1 1.386 2.523 1.724 - 1TET O1 2 1.276 2.580 1.721 - 1TET C2 3 1.386 2.371 1.724 - 1TET C3 4 1.501 2.304 1.762 - 1TET C4 5 1.501 2.168 1.790 - 1TET C5 6 1.384 2.094 1.786 - 1TET C6 7 1.379 1.952 1.823 - 1TET C7 8 1.429 1.904 1.951 - 1TET C8 9 1.420 1.766 1.967 - 1TET C9 10 1.367 1.680 1.873 - 1TET O2 11 1.366 1.544 1.909 - 1TET C10 12 1.289 1.452 1.828 - 1TET C11 13 1.325 1.729 1.745 - 1TET C12 14 1.333 1.867 1.724 - 1TET C13 15 1.488 1.992 2.056 - 1TET C14 16 1.423 2.105 2.111 - 1TET C15 17 1.471 2.174 2.224 - 1TET C16 18 1.599 2.139 2.273 - 1TET C17 19 1.670 2.034 2.214 - 1TET C18 20 1.608 1.954 2.115 - 1TET C19 21 1.815 2.013 2.270 - 1TET N1 22 1.916 2.031 2.167 - 1TET C20 23 1.825 1.875 2.338 - 1TET C21 24 1.270 2.160 1.736 - 1TET C22 25 1.270 2.296 1.717 - 1TET H1 26 1.592 2.361 1.779 - 1TET H2 27 1.592 2.112 1.813 - 1TET H3 28 1.463 1.717 2.054 - 1TET H4 29 1.180 1.463 1.827 - 1TET H5 30 1.319 1.353 1.862 - 1TET H6 31 1.321 1.456 1.724 - 1TET H7 32 1.298 1.663 1.665 - 1TET H8 33 1.292 1.909 1.632 - 1TET H9 34 1.329 2.137 2.067 - 1TET H10 35 1.412 2.246 2.279 - 1TET H11 36 1.640 2.194 2.357 - 1TET H12 37 1.665 1.868 2.085 - 1TET H13 38 1.830 2.092 2.344 - 1TET H14 39 1.930 1.958 2.097 - 1TET H15 40 1.926 1.872 2.382 - 1TET H16 41 1.816 1.796 2.264 - 1TET H17 42 1.744 1.863 2.412 - 1TET H18 43 1.180 2.100 1.728 - 1TET H19 44 1.175 2.341 1.688 - 2TET C23 45 1.959 2.154 2.125 - 2TET O3 46 1.944 2.252 2.202 - 2TET C24 47 2.015 2.171 1.987 - 2TET C25 48 2.024 2.295 1.928 - 2TET C26 49 2.064 2.316 1.798 - 2TET C27 50 2.116 2.207 1.722 - 2TET C28 51 2.162 2.218 1.578 - 2TET C29 52 2.281 2.166 1.532 - 2TET C30 53 2.299 2.167 1.392 - 2TET C31 54 2.208 2.221 1.299 - 2TET O4 55 2.251 2.224 1.170 - 2TET C32 56 2.159 2.256 1.064 - 2TET C33 57 2.085 2.268 1.354 - 2TET C34 58 2.072 2.272 1.495 - 2TET C35 59 2.383 2.115 1.624 - 2TET C36 60 2.457 2.001 1.590 - 2TET C37 61 2.558 1.967 1.678 - 2TET C38 62 2.592 2.035 1.794 - 2TET C39 63 2.519 2.146 1.826 - 2TET C40 64 2.415 2.185 1.744 - 2TET C41 65 2.558 2.211 1.954 - 2TET N2 66 2.452 2.278 2.025 - 2TET C42 67 2.643 2.334 1.920 - 2TET C43 68 2.122 2.083 1.785 - 2TET C44 69 2.069 2.066 1.912 - 2TET H20 70 1.990 2.375 1.993 - 2TET H21 71 2.072 2.417 1.759 - 2TET H22 72 2.391 2.125 1.351 - 2TET H23 73 2.062 2.210 1.084 - 2TET H24 74 2.196 2.214 0.970 - 2TET H25 75 2.156 2.363 1.038 - 2TET H26 76 2.011 2.317 1.291 - 2TET H27 77 1.978 2.314 1.530 - 2TET H28 78 2.449 1.942 1.499 - 2TET H29 79 2.622 1.881 1.657 - 2TET H30 80 2.674 1.994 1.852 - 2TET H31 81 2.354 2.269 1.775 - 2TET H32 82 2.608 2.137 2.017 - 2TET H33 83 2.383 2.322 1.964 - 2TET H34 84 2.736 2.299 1.875 - 2TET H35 85 2.672 2.390 2.009 - 2TET H36 86 2.592 2.394 1.843 - 2TET H37 87 2.171 1.998 1.737 - 2TET H38 88 2.066 1.965 1.952 - 3TET C45 89 2.460 2.308 2.161 - 3TET O5 90 2.544 2.262 2.232 - 3TET C46 91 2.372 2.420 2.208 - 3TET C47 92 2.272 2.471 2.123 - 3TET C48 93 2.178 2.570 2.156 - 3TET C49 94 2.186 2.627 2.285 - 3TET C50 95 2.081 2.727 2.329 - 3TET C51 96 2.015 2.722 2.450 - 3TET C52 97 1.929 2.830 2.481 - 3TET C53 98 1.899 2.931 2.395 - 3TET O6 99 1.811 3.031 2.433 - 3TET C54 100 1.773 3.141 2.350 - 3TET C55 101 1.972 2.928 2.266 - 3TET C56 102 2.064 2.827 2.235 - 3TET C57 103 2.031 2.611 2.547 - 3TET C58 104 2.078 2.644 2.675 - 3TET C59 105 2.093 2.548 2.780 - 3TET C60 106 2.057 2.419 2.761 - 3TET C61 107 2.006 2.382 2.633 - 3TET C62 108 1.992 2.477 2.523 - 3TET C63 109 1.963 2.244 2.610 - 3TET N3 110 2.040 2.178 2.512 - 3TET C64 111 1.812 2.226 2.586 - 3TET C65 112 2.291 2.585 2.369 - 3TET C66 113 2.379 2.479 2.334 - 3TET H39 114 2.263 2.434 2.021 - 3TET H40 115 2.104 2.595 2.081 - 3TET H41 116 1.881 2.828 2.580 - 3TET H42 117 1.677 3.182 2.382 - 3TET H43 118 1.770 3.116 2.242 - 3TET H44 119 1.843 3.221 2.373 - 3TET H45 120 1.953 3.005 2.191 - 3TET H46 121 2.118 2.834 2.142 - 3TET H47 122 2.105 2.748 2.694 - 3TET H48 123 2.131 2.585 2.875 - 3TET H49 124 2.069 2.345 2.840 - 3TET H50 125 1.961 2.452 2.423 - 3TET H51 126 1.964 2.191 2.706 - 3TET H52 127 2.028 2.210 2.416 - 3TET H53 128 1.779 2.123 2.579 - 3TET H54 129 1.790 2.273 2.490 - 3TET H55 130 1.760 2.284 2.662 - 3TET H56 131 2.316 2.632 2.463 - 3TET H57 132 2.451 2.449 2.409 - 4TET C67 133 2.125 2.073 2.539 - 4TET O7 134 2.120 2.025 2.652 - 4TET C68 135 2.204 2.012 2.432 - 4TET C69 136 2.209 2.067 2.302 - 4TET C70 137 2.267 1.992 2.198 - 4TET C71 138 2.333 1.871 2.217 - 4TET C72 139 2.404 1.802 2.110 - 4TET C73 140 2.525 1.739 2.122 - 4TET C74 141 2.574 1.666 2.012 - 4TET C75 142 2.505 1.665 1.884 - 4TET O8 143 2.543 1.593 1.777 - 4TET C76 144 2.683 1.584 1.756 - 4TET C77 145 2.381 1.731 1.877 - 4TET C78 146 2.333 1.800 1.991 - 4TET C79 147 2.609 1.748 2.243 - 4TET C80 148 2.655 1.638 2.315 - 4TET C81 149 2.747 1.651 2.421 - 4TET C82 150 2.796 1.773 2.455 - 4TET C83 151 2.751 1.885 2.388 - 4TET C84 152 2.658 1.874 2.285 - 4TET C85 153 2.801 2.021 2.431 - 4TET N4 154 2.697 2.107 2.483 - 4TET C86 155 2.870 2.092 2.316 - 4TET C87 156 2.323 1.818 2.345 - 4TET C88 157 2.261 1.886 2.451 - 4TET H58 158 2.171 2.166 2.277 - 4TET H59 159 2.276 2.044 2.104 - 4TET H60 160 2.664 1.606 2.018 - 4TET H61 161 2.733 1.677 1.780 - 4TET H62 162 2.706 1.572 1.649 - 4TET H63 163 2.727 1.499 1.809 - 4TET H64 164 2.322 1.723 1.787 - 4TET H65 165 2.233 1.839 1.976 - 4TET H66 166 2.621 1.539 2.284 - 4TET H67 167 2.772 1.565 2.481 - 4TET H68 168 2.867 1.779 2.537 - 4TET H69 169 2.624 1.964 2.234 - 4TET H70 170 2.880 2.013 2.506 - 4TET H71 171 2.641 2.160 2.415 - 4TET H72 172 2.952 2.040 2.265 - 4TET H73 173 2.905 2.188 2.354 - 4TET H74 174 2.803 2.114 2.232 - 4TET H75 175 2.375 1.724 2.363 - 4TET H76 176 2.254 1.850 2.553 - 5CAP C89 177 1.489 2.737 1.737 - 5CAP O9 178 1.501 2.589 1.728 - 5CAP H77 179 1.460 2.769 1.837 - 5CAP H78 180 1.421 2.773 1.660 - 5CAP H79 181 1.585 2.783 1.711 - 6CAP C90 182 2.586 2.261 2.836 - 6CAP C91 183 2.474 2.188 2.759 - 6CAP C92 184 2.361 2.297 2.742 - 6CAP C93 185 2.430 2.057 2.833 - 6CAP O10 186 2.528 2.155 2.624 - 6CAP C94 187 2.640 2.093 2.604 - 6CAP O11 188 2.691 2.015 2.680 - 6CAP H80 189 2.664 2.190 2.864 - 6CAP H81 190 2.553 2.302 2.932 - 6CAP H82 191 2.627 2.337 2.769 - 6CAP H83 192 2.299 2.278 2.655 - 6CAP H84 193 2.402 2.398 2.729 - 6CAP H85 194 2.298 2.294 2.831 - 6CAP H86 195 2.347 2.005 2.784 - 6CAP H87 196 2.516 1.989 2.841 - 6CAP H88 197 2.398 2.081 2.934 - 4.34539 4.34539 4.34539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138000.0 - 197 - 1TET C1 1 1.952 2.312 1.683 - 1TET O1 2 2.055 2.336 1.753 - 1TET C2 3 1.816 2.331 1.740 - 1TET C3 4 1.700 2.293 1.674 - 1TET C4 5 1.574 2.304 1.730 - 1TET C5 6 1.563 2.354 1.865 - 1TET C6 7 1.431 2.377 1.922 - 1TET C7 8 1.397 2.353 2.055 - 1TET C8 9 1.267 2.394 2.100 - 1TET C9 10 1.177 2.465 2.017 - 1TET O2 11 1.069 2.512 2.087 - 1TET C10 12 0.964 2.578 2.022 - 1TET C11 13 1.210 2.480 1.886 - 1TET C12 14 1.337 2.432 1.839 - 1TET C13 15 1.483 2.284 2.149 - 1TET C14 16 1.497 2.339 2.277 - 1TET C15 17 1.556 2.261 2.379 - 1TET C16 18 1.607 2.128 2.346 - 1TET C17 19 1.604 2.079 2.219 - 1TET C18 20 1.546 2.160 2.124 - 1TET C19 21 1.660 1.947 2.184 - 1TET N1 22 1.752 1.962 2.067 - 1TET C20 23 1.551 1.855 2.139 - 1TET C21 24 1.679 2.404 1.928 - 1TET C22 25 1.802 2.400 1.865 - 1TET H1 26 1.713 2.241 1.580 - 1TET H2 27 1.486 2.280 1.671 - 1TET H3 28 1.240 2.369 2.201 - 1TET H4 29 0.996 2.682 2.010 - 1TET H5 30 0.870 2.565 2.076 - 1TET H6 31 0.941 2.523 1.930 - 1TET H7 32 1.138 2.529 1.821 - 1TET H8 33 1.368 2.447 1.735 - 1TET H9 34 1.463 2.439 2.301 - 1TET H10 35 1.563 2.293 2.482 - 1TET H11 36 1.651 2.068 2.427 - 1TET H12 37 1.536 2.115 2.025 - 1TET H13 38 1.719 1.904 2.266 - 1TET H14 39 1.704 1.953 1.978 - 1TET H15 40 1.503 1.879 2.044 - 1TET H16 41 1.470 1.846 2.212 - 1TET H17 42 1.595 1.755 2.128 - 1TET H18 43 1.683 2.460 2.020 - 1TET H19 44 1.891 2.446 1.907 - 2TET C23 45 1.887 1.995 2.070 - 2TET O3 46 1.946 2.016 2.177 - 2TET C24 47 1.965 1.979 1.947 - 2TET C25 48 1.912 2.006 1.819 - 2TET C26 49 1.985 1.993 1.699 - 2TET C27 50 2.108 1.933 1.709 - 2TET C28 51 2.179 1.911 1.581 - 2TET C29 52 2.312 1.937 1.551 - 2TET C30 53 2.362 1.906 1.424 - 2TET C31 54 2.278 1.849 1.326 - 2TET O4 55 2.322 1.822 1.198 - 2TET C32 56 2.379 1.933 1.127 - 2TET C33 57 2.147 1.818 1.350 - 2TET C34 58 2.102 1.838 1.479 - 2TET C35 59 2.405 2.000 1.648 - 2TET C36 60 2.529 1.949 1.668 - 2TET C37 61 2.622 2.005 1.758 - 2TET C38 62 2.582 2.116 1.833 - 2TET C39 63 2.452 2.169 1.819 - 2TET C40 64 2.363 2.110 1.721 - 2TET C41 65 2.416 2.296 1.895 - 2TET N2 66 2.297 2.292 1.974 - 2TET C42 67 2.386 2.412 1.800 - 2TET C43 68 2.158 1.890 1.829 - 2TET C44 69 2.092 1.911 1.945 - 2TET H20 70 1.817 2.057 1.815 - 2TET H21 71 1.934 2.016 1.606 - 2TET H22 72 2.464 1.929 1.393 - 2TET H23 73 2.317 1.967 1.043 - 2TET H24 74 2.475 1.907 1.080 - 2TET H25 75 2.395 2.022 1.188 - 2TET H26 76 2.075 1.775 1.282 - 2TET H27 77 1.999 1.810 1.495 - 2TET H28 78 2.555 1.859 1.612 - 2TET H29 79 2.721 1.961 1.764 - 2TET H30 80 2.652 2.161 1.902 - 2TET H31 81 2.265 2.152 1.706 - 2TET H32 82 2.500 2.322 1.959 - 2TET H33 83 2.208 2.312 1.928 - 2TET H34 84 2.458 2.406 1.717 - 2TET H35 85 2.403 2.501 1.860 - 2TET H36 86 2.284 2.414 1.760 - 2TET H37 87 2.259 1.849 1.829 - 2TET H38 88 2.137 1.875 2.037 - 3TET C45 89 2.297 2.309 2.110 - 3TET O5 90 2.402 2.292 2.180 - 3TET C46 91 2.174 2.354 2.179 - 3TET C47 92 2.045 2.336 2.124 - 3TET C48 93 1.930 2.380 2.204 - 3TET C49 94 1.947 2.436 2.330 - 3TET C50 95 1.829 2.493 2.403 - 3TET C51 96 1.802 2.486 2.541 - 3TET C52 97 1.695 2.555 2.600 - 3TET C53 98 1.614 2.641 2.530 - 3TET O6 99 1.522 2.726 2.583 - 3TET C54 100 1.452 2.684 2.699 - 3TET C55 101 1.644 2.660 2.392 - 3TET C56 102 1.748 2.592 2.335 - 3TET C57 103 1.878 2.392 2.632 - 3TET C58 104 1.910 2.423 2.764 - 3TET C59 105 1.985 2.335 2.842 - 3TET C60 106 2.027 2.210 2.789 - 3TET C61 107 1.978 2.167 2.664 - 3TET C62 108 1.905 2.261 2.587 - 3TET C63 109 2.012 2.025 2.624 - 3TET N3 110 2.119 2.034 2.522 - 3TET C64 111 1.898 1.951 2.556 - 3TET C65 112 2.080 2.447 2.383 - 3TET C66 113 2.188 2.402 2.309 - 3TET H39 114 2.029 2.298 2.024 - 3TET H40 115 1.831 2.378 2.158 - 3TET H41 116 1.673 2.534 2.703 - 3TET H42 117 1.361 2.745 2.689 - 3TET H43 118 1.501 2.721 2.790 - 3TET H44 119 1.431 2.578 2.704 - 3TET H45 120 1.580 2.727 2.336 - 3TET H46 121 1.769 2.624 2.234 - 3TET H47 122 1.883 2.515 2.814 - 3TET H48 123 2.023 2.367 2.939 - 3TET H49 124 2.082 2.144 2.855 - 3TET H50 125 1.876 2.232 2.486 - 3TET H51 126 2.050 1.963 2.706 - 3TET H52 127 2.106 2.091 2.438 - 3TET H53 128 1.914 1.847 2.525 - 3TET H54 129 1.877 2.008 2.465 - 3TET H55 130 1.807 1.949 2.616 - 3TET H56 131 2.100 2.485 2.483 - 3TET H57 132 2.288 2.416 2.349 - 4TET C67 133 2.229 1.947 2.524 - 4TET O7 134 2.238 1.875 2.623 - 4TET C68 135 2.323 1.936 2.418 - 4TET C69 136 2.300 1.989 2.288 - 4TET C70 137 2.380 1.949 2.186 - 4TET C71 138 2.492 1.868 2.204 - 4TET C72 139 2.577 1.827 2.096 - 4TET C73 140 2.714 1.849 2.090 - 4TET C74 141 2.785 1.786 1.983 - 4TET C75 142 2.725 1.704 1.890 - 4TET O8 143 2.797 1.643 1.794 - 4TET C76 144 2.746 1.591 1.674 - 4TET C77 145 2.588 1.687 1.901 - 4TET C78 146 2.512 1.743 2.003 - 4TET C79 147 2.792 1.938 2.178 - 4TET C80 148 2.920 1.896 2.227 - 4TET C81 149 2.987 1.985 2.309 - 4TET C82 150 2.939 2.106 2.341 - 4TET C83 151 2.812 2.150 2.296 - 4TET C84 152 2.743 2.062 2.209 - 4TET C85 153 2.758 2.286 2.324 - 4TET N4 154 2.628 2.276 2.372 - 4TET C86 155 2.746 2.354 2.183 - 4TET C87 156 2.523 1.825 2.333 - 4TET C88 157 2.443 1.860 2.440 - 4TET H58 158 2.209 2.043 2.264 - 4TET H59 159 2.370 1.977 2.083 - 4TET H60 160 2.889 1.816 1.970 - 4TET H61 161 2.720 1.675 1.609 - 4TET H62 162 2.656 1.528 1.683 - 4TET H63 163 2.825 1.527 1.634 - 4TET H64 164 2.542 1.632 1.820 - 4TET H65 165 2.412 1.707 2.024 - 4TET H66 166 2.965 1.804 2.190 - 4TET H67 167 3.079 1.939 2.340 - 4TET H68 168 2.992 2.175 2.406 - 4TET H69 169 2.642 2.091 2.180 - 4TET H70 170 2.827 2.343 2.387 - 4TET H71 171 2.548 2.309 2.318 - 4TET H72 172 2.847 2.358 2.139 - 4TET H73 173 2.716 2.458 2.191 - 4TET H74 174 2.676 2.309 2.111 - 4TET H75 175 2.607 1.760 2.352 - 4TET H76 176 2.471 1.816 2.534 - 5CAP C89 177 2.091 2.273 1.494 - 5CAP O9 178 1.958 2.272 1.549 - 5CAP H77 179 2.085 2.255 1.386 - 5CAP H78 180 2.155 2.195 1.535 - 5CAP H79 181 2.142 2.369 1.502 - 6CAP C90 182 2.524 2.415 2.751 - 6CAP C91 183 2.436 2.324 2.669 - 6CAP C92 184 2.300 2.394 2.680 - 6CAP C93 185 2.421 2.185 2.730 - 6CAP O10 186 2.476 2.304 2.534 - 6CAP C94 187 2.606 2.267 2.506 - 6CAP O11 188 2.694 2.235 2.589 - 6CAP H80 189 2.613 2.356 2.778 - 6CAP H81 190 2.478 2.445 2.845 - 6CAP H82 191 2.561 2.497 2.689 - 6CAP H83 192 2.306 2.499 2.648 - 6CAP H84 193 2.265 2.394 2.783 - 6CAP H85 194 2.223 2.345 2.619 - 6CAP H86 195 2.359 2.122 2.666 - 6CAP H87 196 2.522 2.142 2.737 - 6CAP H88 197 2.373 2.185 2.828 - 4.34090 4.34090 4.34090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140000.0 - 197 - 1TET C1 1 1.962 2.350 1.710 - 1TET O1 2 2.055 2.375 1.786 - 1TET C2 3 1.826 2.357 1.772 - 1TET C3 4 1.716 2.307 1.702 - 1TET C4 5 1.583 2.313 1.747 - 1TET C5 6 1.556 2.369 1.875 - 1TET C6 7 1.417 2.386 1.921 - 1TET C7 8 1.368 2.369 2.057 - 1TET C8 9 1.237 2.394 2.085 - 1TET C9 10 1.148 2.448 1.995 - 1TET O2 11 1.027 2.492 2.035 - 1TET C10 12 0.943 2.558 1.943 - 1TET C11 13 1.205 2.464 1.867 - 1TET C12 14 1.327 2.434 1.832 - 1TET C13 15 1.452 2.307 2.160 - 1TET C14 16 1.445 2.354 2.291 - 1TET C15 17 1.510 2.287 2.397 - 1TET C16 18 1.587 2.175 2.366 - 1TET C17 19 1.585 2.122 2.233 - 1TET C18 20 1.523 2.189 2.131 - 1TET C19 21 1.659 1.990 2.212 - 1TET N1 22 1.759 2.014 2.103 - 1TET C20 23 1.562 1.881 2.171 - 1TET C21 24 1.667 2.416 1.945 - 1TET C22 25 1.796 2.420 1.894 - 1TET H1 26 1.726 2.266 1.603 - 1TET H2 27 1.503 2.275 1.685 - 1TET H3 28 1.191 2.369 2.181 - 1TET H4 29 0.964 2.666 1.937 - 1TET H5 30 0.843 2.556 1.988 - 1TET H6 31 0.938 2.511 1.845 - 1TET H7 32 1.147 2.509 1.786 - 1TET H8 33 1.347 2.441 1.726 - 1TET H9 34 1.383 2.438 2.317 - 1TET H10 35 1.507 2.326 2.498 - 1TET H11 36 1.639 2.120 2.444 - 1TET H12 37 1.527 2.153 2.029 - 1TET H13 38 1.716 1.964 2.301 - 1TET H14 39 1.727 2.021 2.007 - 1TET H15 40 1.502 1.915 2.087 - 1TET H16 41 1.488 1.874 2.252 - 1TET H17 42 1.608 1.787 2.140 - 1TET H18 43 1.646 2.461 2.041 - 1TET H19 44 1.868 2.482 1.947 - 2TET C23 45 1.893 1.995 2.111 - 2TET O3 46 1.946 1.967 2.222 - 2TET C24 47 1.973 1.982 1.983 - 2TET C25 48 1.915 2.031 1.861 - 2TET C26 49 1.984 2.016 1.735 - 2TET C27 50 2.114 1.955 1.732 - 2TET C28 51 2.187 1.930 1.604 - 2TET C29 52 2.324 1.971 1.586 - 2TET C30 53 2.373 1.947 1.456 - 2TET C31 54 2.314 1.866 1.363 - 2TET O4 55 2.381 1.847 1.244 - 2TET C32 56 2.305 1.809 1.127 - 2TET C33 57 2.185 1.823 1.388 - 2TET C34 58 2.121 1.861 1.503 - 2TET C35 59 2.407 2.038 1.689 - 2TET C36 60 2.538 1.994 1.700 - 2TET C37 61 2.626 2.059 1.784 - 2TET C38 62 2.579 2.172 1.858 - 2TET C39 63 2.451 2.222 1.841 - 2TET C40 64 2.362 2.152 1.764 - 2TET C41 65 2.417 2.354 1.895 - 2TET N2 66 2.299 2.338 1.977 - 2TET C42 67 2.401 2.464 1.795 - 2TET C43 68 2.174 1.907 1.856 - 2TET C44 69 2.097 1.920 1.975 - 2TET H20 70 1.821 2.081 1.844 - 2TET H21 71 1.930 2.042 1.645 - 2TET H22 72 2.478 1.967 1.434 - 2TET H23 73 2.230 1.882 1.094 - 2TET H24 74 2.251 1.715 1.135 - 2TET H25 75 2.369 1.799 1.038 - 2TET H26 76 2.126 1.770 1.313 - 2TET H27 77 2.017 1.834 1.516 - 2TET H28 78 2.578 1.906 1.650 - 2TET H29 79 2.724 2.021 1.809 - 2TET H30 80 2.644 2.224 1.927 - 2TET H31 81 2.261 2.187 1.750 - 2TET H32 82 2.504 2.387 1.951 - 2TET H33 83 2.207 2.358 1.937 - 2TET H34 84 2.400 2.564 1.840 - 2TET H35 85 2.308 2.458 1.738 - 2TET H36 86 2.489 2.468 1.732 - 2TET H37 87 2.276 1.870 1.861 - 2TET H38 88 2.149 1.883 2.063 - 3TET C45 89 2.304 2.306 2.111 - 3TET O5 90 2.417 2.293 2.159 - 3TET C46 91 2.182 2.316 2.194 - 3TET C47 92 2.051 2.309 2.137 - 3TET C48 93 1.944 2.338 2.217 - 3TET C49 94 1.953 2.385 2.347 - 3TET C50 95 1.837 2.453 2.413 - 3TET C51 96 1.803 2.431 2.546 - 3TET C52 97 1.696 2.505 2.604 - 3TET C53 98 1.621 2.601 2.527 - 3TET O6 99 1.516 2.663 2.588 - 3TET C54 100 1.432 2.755 2.512 - 3TET C55 101 1.658 2.612 2.389 - 3TET C56 102 1.769 2.543 2.337 - 3TET C57 103 1.880 2.338 2.631 - 3TET C58 104 1.917 2.376 2.762 - 3TET C59 105 1.978 2.282 2.847 - 3TET C60 106 2.007 2.153 2.802 - 3TET C61 107 1.972 2.115 2.672 - 3TET C62 108 1.906 2.210 2.588 - 3TET C63 109 1.995 1.976 2.622 - 3TET N3 110 2.097 1.983 2.515 - 3TET C64 111 1.863 1.901 2.575 - 3TET C65 112 2.083 2.383 2.405 - 3TET C66 113 2.195 2.351 2.326 - 3TET H39 114 2.037 2.295 2.031 - 3TET H40 115 1.843 2.345 2.181 - 3TET H41 116 1.677 2.491 2.710 - 3TET H42 117 1.360 2.804 2.578 - 3TET H43 118 1.381 2.691 2.442 - 3TET H44 119 1.490 2.826 2.453 - 3TET H45 120 1.598 2.679 2.328 - 3TET H46 121 1.786 2.556 2.231 - 3TET H47 122 1.914 2.482 2.784 - 3TET H48 123 2.022 2.308 2.943 - 3TET H49 124 2.062 2.082 2.863 - 3TET H50 125 1.866 2.180 2.491 - 3TET H51 126 2.039 1.919 2.705 - 3TET H52 127 2.061 2.009 2.423 - 3TET H53 128 1.800 1.969 2.516 - 3TET H54 129 1.807 1.863 2.660 - 3TET H55 130 1.889 1.809 2.521 - 3TET H56 131 2.092 2.410 2.509 - 3TET H57 132 2.296 2.341 2.364 - 4TET C67 133 2.236 1.961 2.524 - 4TET O7 134 2.280 1.945 2.635 - 4TET C68 135 2.328 1.943 2.410 - 4TET C69 136 2.299 1.975 2.277 - 4TET C70 137 2.383 1.945 2.174 - 4TET C71 138 2.498 1.868 2.192 - 4TET C72 139 2.574 1.817 2.077 - 4TET C73 140 2.707 1.851 2.050 - 4TET C74 141 2.771 1.782 1.946 - 4TET C75 142 2.708 1.697 1.856 - 4TET O8 143 2.788 1.649 1.752 - 4TET C76 144 2.719 1.583 1.643 - 4TET C77 145 2.567 1.679 1.876 - 4TET C78 146 2.500 1.745 1.983 - 4TET C79 147 2.790 1.941 2.135 - 4TET C80 148 2.915 1.897 2.185 - 4TET C81 149 2.997 1.979 2.267 - 4TET C82 150 2.948 2.106 2.306 - 4TET C83 151 2.825 2.153 2.256 - 4TET C84 152 2.750 2.070 2.174 - 4TET C85 153 2.773 2.288 2.302 - 4TET N4 154 2.648 2.271 2.369 - 4TET C86 155 2.763 2.380 2.188 - 4TET C87 156 2.540 1.843 2.325 - 4TET C88 157 2.454 1.874 2.430 - 4TET H58 158 2.204 2.027 2.262 - 4TET H59 159 2.366 1.982 2.074 - 4TET H60 160 2.877 1.805 1.938 - 4TET H61 161 2.659 1.655 1.586 - 4TET H62 162 2.655 1.501 1.679 - 4TET H63 163 2.792 1.533 1.579 - 4TET H64 164 2.505 1.617 1.812 - 4TET H65 165 2.394 1.727 1.997 - 4TET H66 166 2.946 1.796 2.157 - 4TET H67 167 3.093 1.949 2.308 - 4TET H68 168 3.004 2.165 2.379 - 4TET H69 169 2.652 2.100 2.136 - 4TET H70 170 2.843 2.330 2.374 - 4TET H71 171 2.562 2.276 2.315 - 4TET H72 172 2.853 2.382 2.126 - 4TET H73 173 2.758 2.480 2.232 - 4TET H74 174 2.676 2.365 2.122 - 4TET H75 175 2.641 1.805 2.346 - 4TET H76 176 2.478 1.857 2.534 - 5CAP C89 177 2.104 2.328 1.515 - 5CAP O9 178 1.976 2.305 1.579 - 5CAP H77 179 2.124 2.252 1.438 - 5CAP H78 180 2.182 2.322 1.592 - 5CAP H79 181 2.111 2.430 1.477 - 6CAP C90 182 2.535 2.432 2.732 - 6CAP C91 183 2.472 2.299 2.688 - 6CAP C92 184 2.318 2.306 2.693 - 6CAP C93 185 2.511 2.177 2.770 - 6CAP O10 186 2.502 2.276 2.549 - 6CAP C94 187 2.635 2.279 2.507 - 6CAP O11 188 2.734 2.279 2.579 - 6CAP H80 189 2.533 2.507 2.653 - 6CAP H81 190 2.638 2.412 2.760 - 6CAP H82 191 2.490 2.480 2.820 - 6CAP H83 192 2.289 2.399 2.643 - 6CAP H84 193 2.286 2.299 2.797 - 6CAP H85 194 2.275 2.229 2.629 - 6CAP H86 195 2.613 2.137 2.760 - 6CAP H87 196 2.501 2.196 2.877 - 6CAP H88 197 2.458 2.085 2.740 - 4.33492 4.33492 4.33492 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176000.0 - 197 - 1TET C1 1 1.136 2.385 1.795 - 1TET O1 2 1.215 2.473 1.758 - 1TET C2 3 1.194 2.252 1.806 - 1TET C3 4 1.333 2.228 1.826 - 1TET C4 5 1.385 2.101 1.817 - 1TET C5 6 1.297 1.990 1.821 - 1TET C6 7 1.350 1.854 1.830 - 1TET C7 8 1.449 1.819 1.927 - 1TET C8 9 1.512 1.690 1.919 - 1TET C9 10 1.479 1.603 1.820 - 1TET O2 11 1.543 1.482 1.813 - 1TET C10 12 1.470 1.366 1.857 - 1TET C11 13 1.386 1.640 1.725 - 1TET C12 14 1.323 1.762 1.728 - 1TET C13 15 1.493 1.904 2.037 - 1TET C14 16 1.400 1.989 2.106 - 1TET C15 17 1.448 2.068 2.205 - 1TET C16 18 1.586 2.082 2.239 - 1TET C17 19 1.678 2.011 2.163 - 1TET C18 20 1.631 1.927 2.062 - 1TET C19 21 1.828 2.013 2.190 - 1TET N1 22 1.919 2.059 2.084 - 1TET C20 23 1.869 1.875 2.241 - 1TET C21 24 1.162 2.013 1.809 - 1TET C22 25 1.111 2.139 1.797 - 1TET H1 26 1.405 2.309 1.823 - 1TET H2 27 1.491 2.084 1.814 - 1TET H3 28 1.592 1.664 1.988 - 1TET H4 29 1.424 1.325 1.766 - 1TET H5 30 1.395 1.387 1.932 - 1TET H6 31 1.538 1.289 1.893 - 1TET H7 32 1.360 1.574 1.644 - 1TET H8 33 1.252 1.794 1.653 - 1TET H9 34 1.294 1.974 2.088 - 1TET H10 35 1.377 2.131 2.260 - 1TET H11 36 1.612 2.138 2.329 - 1TET H12 37 1.705 1.874 2.003 - 1TET H13 38 1.846 2.088 2.268 - 1TET H14 39 1.938 1.989 2.013 - 1TET H15 40 1.799 1.827 2.311 - 1TET H16 41 1.966 1.878 2.293 - 1TET H17 42 1.875 1.799 2.163 - 1TET H18 43 1.088 1.934 1.811 - 1TET H19 44 1.006 2.165 1.787 - 2TET C23 45 1.956 2.189 2.055 - 2TET O3 46 1.924 2.279 2.142 - 2TET C24 47 2.037 2.215 1.938 - 2TET C25 48 2.063 2.352 1.900 - 2TET C26 49 2.138 2.377 1.786 - 2TET C27 50 2.193 2.272 1.711 - 2TET C28 51 2.270 2.307 1.581 - 2TET C29 52 2.393 2.245 1.546 - 2TET C30 53 2.452 2.275 1.422 - 2TET C31 54 2.392 2.361 1.331 - 2TET O4 55 2.468 2.392 1.221 - 2TET C32 56 2.402 2.447 1.098 - 2TET C33 57 2.278 2.431 1.368 - 2TET C34 58 2.213 2.406 1.494 - 2TET C35 59 2.462 2.157 1.640 - 2TET C36 60 2.486 2.026 1.601 - 2TET C37 61 2.546 1.934 1.689 - 2TET C38 62 2.582 1.977 1.814 - 2TET C39 63 2.560 2.105 1.860 - 2TET C40 64 2.502 2.191 1.768 - 2TET C41 65 2.602 2.144 1.993 - 2TET N2 66 2.522 2.248 2.047 - 2TET C42 67 2.748 2.171 1.997 - 2TET C43 68 2.170 2.141 1.747 - 2TET C44 69 2.089 2.115 1.857 - 2TET H20 70 2.012 2.435 1.950 - 2TET H21 71 2.149 2.481 1.758 - 2TET H22 72 2.547 2.226 1.400 - 2TET H23 73 2.401 2.556 1.092 - 2TET H24 74 2.300 2.408 1.088 - 2TET H25 75 2.455 2.406 1.012 - 2TET H26 76 2.237 2.513 1.309 - 2TET H27 77 2.119 2.450 1.522 - 2TET H28 78 2.450 1.992 1.504 - 2TET H29 79 2.562 1.830 1.661 - 2TET H30 80 2.617 1.906 1.889 - 2TET H31 81 2.474 2.293 1.799 - 2TET H32 82 2.580 2.057 2.057 - 2TET H33 83 2.467 2.302 1.981 - 2TET H34 84 2.807 2.081 1.973 - 2TET H35 85 2.775 2.207 2.096 - 2TET H36 86 2.763 2.252 1.926 - 2TET H37 87 2.211 2.065 1.683 - 2TET H38 88 2.070 2.010 1.874 - 3TET C45 89 2.504 2.283 2.182 - 3TET O5 90 2.548 2.210 2.265 - 3TET C46 91 2.411 2.393 2.223 - 3TET C47 92 2.327 2.456 2.126 - 3TET C48 93 2.250 2.569 2.158 - 3TET C49 94 2.254 2.623 2.287 - 3TET C50 95 2.183 2.751 2.323 - 3TET C51 96 2.106 2.767 2.447 - 3TET C52 97 2.029 2.884 2.457 - 3TET C53 98 2.031 2.989 2.371 - 3TET O6 99 1.956 3.102 2.405 - 3TET C54 100 1.965 3.218 2.327 - 3TET C55 101 2.125 2.982 2.266 - 3TET C56 102 2.184 2.861 2.235 - 3TET C57 103 2.086 2.665 2.550 - 3TET C58 104 2.110 2.692 2.687 - 3TET C59 105 2.061 2.607 2.787 - 3TET C60 106 2.007 2.482 2.753 - 3TET C61 107 1.997 2.444 2.618 - 3TET C62 108 2.042 2.539 2.519 - 3TET C63 109 1.945 2.305 2.582 - 3TET N3 110 2.042 2.235 2.495 - 3TET C64 111 1.823 2.322 2.502 - 3TET C65 112 2.338 2.561 2.386 - 3TET C66 113 2.409 2.444 2.361 - 3TET H39 114 2.319 2.415 2.025 - 3TET H40 115 2.192 2.605 2.074 - 3TET H41 116 1.976 2.896 2.551 - 3TET H42 117 1.928 3.307 2.379 - 3TET H43 118 1.908 3.209 2.234 - 3TET H44 119 2.070 3.230 2.297 - 3TET H45 120 2.153 3.066 2.204 - 3TET H46 121 2.251 2.852 2.151 - 3TET H47 122 2.149 2.789 2.716 - 3TET H48 123 2.072 2.625 2.894 - 3TET H49 124 1.970 2.413 2.828 - 3TET H50 125 2.027 2.509 2.416 - 3TET H51 126 1.920 2.244 2.670 - 3TET H52 127 2.036 2.253 2.395 - 3TET H53 128 1.851 2.368 2.406 - 3TET H54 129 1.752 2.392 2.547 - 3TET H55 130 1.777 2.223 2.492 - 3TET H56 131 2.344 2.610 2.482 - 3TET H57 132 2.474 2.401 2.438 - 4TET C67 133 2.123 2.130 2.535 - 4TET O7 134 2.122 2.106 2.657 - 4TET C68 135 2.193 2.052 2.426 - 4TET C69 136 2.196 2.107 2.296 - 4TET C70 137 2.242 2.030 2.191 - 4TET C71 138 2.289 1.902 2.214 - 4TET C72 139 2.338 1.812 2.096 - 4TET C73 140 2.458 1.738 2.100 - 4TET C74 141 2.495 1.658 1.991 - 4TET C75 142 2.410 1.643 1.881 - 4TET O8 143 2.453 1.568 1.776 - 4TET C76 144 2.380 1.587 1.658 - 4TET C77 145 2.280 1.700 1.889 - 4TET C78 146 2.249 1.786 1.989 - 4TET C79 147 2.554 1.743 2.217 - 4TET C80 148 2.627 1.625 2.258 - 4TET C81 149 2.711 1.621 2.374 - 4TET C82 150 2.743 1.741 2.434 - 4TET C83 151 2.685 1.863 2.394 - 4TET C84 152 2.590 1.856 2.285 - 4TET C85 153 2.729 1.992 2.458 - 4TET N4 154 2.619 2.076 2.493 - 4TET C86 155 2.820 2.057 2.350 - 4TET C87 156 2.287 1.854 2.339 - 4TET C88 157 2.238 1.921 2.446 - 4TET H58 158 2.168 2.211 2.281 - 4TET H59 159 2.255 2.077 2.093 - 4TET H60 160 2.584 1.597 1.993 - 4TET H61 161 2.286 1.530 1.666 - 4TET H62 162 2.432 1.546 1.572 - 4TET H63 163 2.355 1.692 1.640 - 4TET H64 164 2.211 1.672 1.810 - 4TET H65 165 2.150 1.830 1.996 - 4TET H66 166 2.612 1.530 2.207 - 4TET H67 167 2.758 1.539 2.425 - 4TET H68 168 2.819 1.745 2.511 - 4TET H69 169 2.549 1.952 2.254 - 4TET H70 170 2.792 1.975 2.546 - 4TET H71 171 2.565 2.125 2.423 - 4TET H72 172 2.856 2.156 2.381 - 4TET H73 173 2.759 2.069 2.259 - 4TET H74 174 2.914 2.006 2.331 - 4TET H75 175 2.321 1.752 2.357 - 4TET H76 176 2.236 1.882 2.547 - 5CAP C89 177 0.969 2.536 1.845 - 5CAP O9 178 1.008 2.398 1.822 - 5CAP H77 179 0.999 2.605 1.765 - 5CAP H78 180 0.999 2.565 1.946 - 5CAP H79 181 0.860 2.541 1.856 - 6CAP C90 182 2.395 2.144 2.872 - 6CAP C91 183 2.466 2.250 2.783 - 6CAP C92 184 2.595 2.302 2.859 - 6CAP C93 185 2.372 2.369 2.761 - 6CAP O10 186 2.494 2.203 2.643 - 6CAP C94 187 2.595 2.112 2.625 - 6CAP O11 188 2.659 2.055 2.715 - 6CAP H80 189 2.365 2.187 2.968 - 6CAP H81 190 2.462 2.060 2.896 - 6CAP H82 191 2.309 2.104 2.817 - 6CAP H83 192 2.573 2.380 2.932 - 6CAP H84 193 2.666 2.352 2.792 - 6CAP H85 194 2.637 2.219 2.917 - 6CAP H86 195 2.317 2.393 2.852 - 6CAP H87 196 2.429 2.456 2.726 - 6CAP H88 197 2.294 2.344 2.688 - 4.33800 4.33800 4.33800 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196000.0 - 197 - 1TET C1 1 1.950 2.514 1.826 - 1TET O1 2 2.031 2.461 1.754 - 1TET C2 3 1.811 2.474 1.830 - 1TET C3 4 1.757 2.386 1.729 - 1TET C4 5 1.624 2.346 1.735 - 1TET C5 6 1.545 2.378 1.842 - 1TET C6 7 1.403 2.340 1.843 - 1TET C7 8 1.335 2.304 1.968 - 1TET C8 9 1.195 2.289 1.967 - 1TET C9 10 1.115 2.300 1.851 - 1TET O2 11 0.980 2.280 1.866 - 1TET C10 12 0.893 2.331 1.763 - 1TET C11 13 1.187 2.333 1.731 - 1TET C12 14 1.329 2.350 1.723 - 1TET C13 15 1.407 2.284 2.099 - 1TET C14 16 1.370 2.356 2.213 - 1TET C15 17 1.443 2.347 2.328 - 1TET C16 18 1.548 2.264 2.337 - 1TET C17 19 1.587 2.185 2.224 - 1TET C18 20 1.515 2.197 2.100 - 1TET C19 21 1.698 2.086 2.240 - 1TET N1 22 1.788 2.099 2.126 - 1TET C20 23 1.654 1.941 2.255 - 1TET C21 24 1.596 2.464 1.942 - 1TET C22 25 1.726 2.514 1.936 - 1TET H1 26 1.815 2.367 1.638 - 1TET H2 27 1.581 2.284 1.656 - 1TET H3 28 1.150 2.275 2.065 - 1TET H4 29 0.793 2.345 1.803 - 1TET H5 30 0.877 2.255 1.684 - 1TET H6 31 0.934 2.421 1.720 - 1TET H7 32 1.137 2.350 1.636 - 1TET H8 33 1.374 2.370 1.625 - 1TET H9 34 1.279 2.416 2.221 - 1TET H10 35 1.410 2.403 2.414 - 1TET H11 36 1.607 2.256 2.428 - 1TET H12 37 1.546 2.129 2.022 - 1TET H13 38 1.755 2.107 2.331 - 1TET H14 39 1.748 2.131 2.039 - 1TET H15 40 1.620 1.926 2.358 - 1TET H16 41 1.747 1.883 2.247 - 1TET H17 42 1.581 1.913 2.179 - 1TET H18 43 1.544 2.505 2.027 - 1TET H19 44 1.757 2.584 2.013 - 2TET C23 45 1.924 2.057 2.120 - 2TET O3 46 1.978 2.026 2.225 - 2TET C24 47 1.991 2.036 1.993 - 2TET C25 48 1.957 2.111 1.878 - 2TET C26 49 2.005 2.080 1.749 - 2TET C27 50 2.103 1.985 1.736 - 2TET C28 51 2.149 1.958 1.602 - 2TET C29 52 2.288 1.957 1.571 - 2TET C30 53 2.331 1.907 1.445 - 2TET C31 54 2.235 1.860 1.352 - 2TET O4 55 2.285 1.802 1.239 - 2TET C32 56 2.219 1.685 1.191 - 2TET C33 57 2.100 1.866 1.383 - 2TET C34 58 2.057 1.918 1.508 - 2TET C35 59 2.394 2.021 1.655 - 2TET C36 60 2.522 1.971 1.657 - 2TET C37 61 2.616 2.030 1.735 - 2TET C38 62 2.592 2.141 1.809 - 2TET C39 63 2.460 2.197 1.812 - 2TET C40 64 2.363 2.132 1.733 - 2TET C41 65 2.439 2.331 1.880 - 2TET N2 66 2.320 2.330 1.968 - 2TET C42 67 2.408 2.438 1.774 - 2TET C43 68 2.144 1.913 1.848 - 2TET C44 69 2.095 1.946 1.976 - 2TET H20 70 1.884 2.191 1.873 - 2TET H21 71 1.970 2.143 1.668 - 2TET H22 72 2.438 1.903 1.427 - 2TET H23 73 2.289 1.616 1.143 - 2TET H24 74 2.140 1.708 1.119 - 2TET H25 75 2.180 1.630 1.278 - 2TET H26 76 2.029 1.826 1.311 - 2TET H27 77 1.951 1.931 1.533 - 2TET H28 78 2.546 1.879 1.606 - 2TET H29 79 2.709 1.975 1.751 - 2TET H30 80 2.663 2.183 1.879 - 2TET H31 81 2.267 2.184 1.722 - 2TET H32 82 2.528 2.355 1.940 - 2TET H33 83 2.227 2.330 1.926 - 2TET H34 84 2.318 2.406 1.721 - 2TET H35 85 2.497 2.452 1.712 - 2TET H36 86 2.388 2.537 1.816 - 2TET H37 87 2.229 1.846 1.833 - 2TET H38 88 2.134 1.888 2.059 - 3TET C45 89 2.327 2.331 2.108 - 3TET O5 90 2.439 2.319 2.156 - 3TET C46 91 2.207 2.365 2.187 - 3TET C47 92 2.078 2.345 2.133 - 3TET C48 93 1.961 2.373 2.210 - 3TET C49 94 1.970 2.419 2.349 - 3TET C50 95 1.852 2.469 2.425 - 3TET C51 96 1.828 2.443 2.564 - 3TET C52 97 1.715 2.492 2.628 - 3TET C53 98 1.628 2.578 2.561 - 3TET O6 99 1.524 2.638 2.634 - 3TET C54 100 1.434 2.729 2.564 - 3TET C55 101 1.656 2.612 2.433 - 3TET C56 102 1.765 2.560 2.360 - 3TET C57 103 1.916 2.359 2.648 - 3TET C58 104 1.950 2.389 2.780 - 3TET C59 105 2.007 2.291 2.854 - 3TET C60 106 2.034 2.161 2.804 - 3TET C61 107 2.000 2.130 2.674 - 3TET C62 108 1.946 2.231 2.599 - 3TET C63 109 2.029 1.993 2.628 - 3TET N3 110 2.128 1.998 2.528 - 3TET C64 111 1.908 1.915 2.575 - 3TET C65 112 2.105 2.435 2.391 - 3TET C66 113 2.218 2.406 2.316 - 3TET H39 114 2.063 2.315 2.031 - 3TET H40 115 1.862 2.365 2.167 - 3TET H41 116 1.694 2.472 2.733 - 3TET H42 117 1.394 2.672 2.480 - 3TET H43 118 1.485 2.820 2.532 - 3TET H44 119 1.352 2.761 2.629 - 3TET H45 120 1.596 2.689 2.385 - 3TET H46 121 1.797 2.603 2.266 - 3TET H47 122 1.932 2.486 2.827 - 3TET H48 123 2.038 2.320 2.954 - 3TET H49 124 2.077 2.085 2.869 - 3TET H50 125 1.912 2.207 2.498 - 3TET H51 126 2.058 1.936 2.717 - 3TET H52 127 2.096 2.026 2.435 - 3TET H53 128 1.886 1.939 2.471 - 3TET H54 129 1.818 1.937 2.633 - 3TET H55 130 1.939 1.811 2.582 - 3TET H56 131 2.112 2.472 2.493 - 3TET H57 132 2.316 2.420 2.364 - 4TET C67 133 2.248 1.924 2.535 - 4TET O7 134 2.299 1.889 2.639 - 4TET C68 135 2.334 1.908 2.418 - 4TET C69 136 2.304 1.966 2.296 - 4TET C70 137 2.381 1.934 2.180 - 4TET C71 138 2.480 1.834 2.188 - 4TET C72 139 2.544 1.789 2.066 - 4TET C73 140 2.680 1.802 2.038 - 4TET C74 141 2.731 1.743 1.921 - 4TET C75 142 2.648 1.677 1.827 - 4TET O8 143 2.696 1.614 1.715 - 4TET C76 144 2.839 1.618 1.694 - 4TET C77 145 2.511 1.691 1.847 - 4TET C78 146 2.460 1.740 1.963 - 4TET C79 147 2.776 1.878 2.122 - 4TET C80 148 2.885 1.814 2.180 - 4TET C81 149 2.970 1.880 2.272 - 4TET C82 150 2.940 2.012 2.296 - 4TET C83 151 2.825 2.080 2.241 - 4TET C84 152 2.749 2.010 2.154 - 4TET C85 153 2.791 2.216 2.282 - 4TET N4 154 2.658 2.224 2.335 - 4TET C86 155 2.793 2.320 2.167 - 4TET C87 156 2.518 1.801 2.320 - 4TET C88 157 2.447 1.824 2.429 - 4TET H58 158 2.226 2.042 2.297 - 4TET H59 159 2.362 1.978 2.084 - 4TET H60 160 2.839 1.740 1.918 - 4TET H61 161 2.879 1.719 1.681 - 4TET H62 162 2.856 1.565 1.598 - 4TET H63 163 2.887 1.573 1.781 - 4TET H64 164 2.446 1.661 1.766 - 4TET H65 165 2.354 1.736 1.989 - 4TET H66 166 2.898 1.710 2.156 - 4TET H67 167 3.057 1.832 2.314 - 4TET H68 168 3.001 2.065 2.369 - 4TET H69 169 2.659 2.055 2.112 - 4TET H70 170 2.861 2.246 2.360 - 4TET H71 171 2.578 2.233 2.271 - 4TET H72 172 2.892 2.328 2.121 - 4TET H73 173 2.768 2.422 2.199 - 4TET H74 174 2.727 2.295 2.084 - 4TET H75 175 2.597 1.728 2.329 - 4TET H76 176 2.464 1.755 2.511 - 5CAP C89 177 2.119 2.657 1.919 - 5CAP O9 178 1.980 2.620 1.915 - 5CAP H77 179 2.150 2.745 1.977 - 5CAP H78 180 2.147 2.666 1.813 - 5CAP H79 181 2.171 2.572 1.965 - 6CAP C90 182 2.545 2.434 2.686 - 6CAP C91 183 2.477 2.293 2.650 - 6CAP C92 184 2.332 2.314 2.665 - 6CAP C93 185 2.512 2.185 2.749 - 6CAP O10 186 2.505 2.263 2.509 - 6CAP C94 187 2.626 2.220 2.473 - 6CAP O11 188 2.716 2.180 2.542 - 6CAP H80 189 2.651 2.410 2.690 - 6CAP H81 190 2.508 2.468 2.783 - 6CAP H82 191 2.522 2.511 2.612 - 6CAP H83 192 2.302 2.343 2.766 - 6CAP H84 193 2.274 2.226 2.635 - 6CAP H85 194 2.302 2.400 2.605 - 6CAP H86 195 2.475 2.214 2.848 - 6CAP H87 196 2.474 2.085 2.723 - 6CAP H88 197 2.620 2.176 2.767 - 4.35086 4.35086 4.35086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206000.0 - 197 - 1TET C1 1 1.990 2.505 1.886 - 1TET O1 2 2.076 2.438 1.837 - 1TET C2 3 1.849 2.460 1.858 - 1TET C3 4 1.817 2.362 1.760 - 1TET C4 5 1.683 2.324 1.741 - 1TET C5 6 1.581 2.380 1.821 - 1TET C6 7 1.445 2.330 1.815 - 1TET C7 8 1.359 2.310 1.926 - 1TET C8 9 1.230 2.271 1.913 - 1TET C9 10 1.173 2.249 1.785 - 1TET O2 11 1.041 2.208 1.767 - 1TET C10 12 0.940 2.222 1.873 - 1TET C11 13 1.256 2.277 1.673 - 1TET C12 14 1.384 2.321 1.686 - 1TET C13 15 1.404 2.311 2.066 - 1TET C14 16 1.367 2.403 2.167 - 1TET C15 17 1.424 2.403 2.297 - 1TET C16 18 1.527 2.313 2.324 - 1TET C17 19 1.570 2.222 2.230 - 1TET C18 20 1.503 2.217 2.103 - 1TET C19 21 1.675 2.107 2.258 - 1TET N1 22 1.752 2.082 2.138 - 1TET C20 23 1.591 1.985 2.293 - 1TET C21 24 1.610 2.488 1.909 - 1TET C22 25 1.746 2.530 1.922 - 1TET H1 26 1.885 2.312 1.693 - 1TET H2 27 1.665 2.240 1.676 - 1TET H3 28 1.163 2.269 1.999 - 1TET H4 29 0.840 2.199 1.838 - 1TET H5 30 0.942 2.326 1.906 - 1TET H6 31 0.958 2.162 1.963 - 1TET H7 32 1.212 2.262 1.575 - 1TET H8 33 1.448 2.339 1.601 - 1TET H9 34 1.287 2.475 2.156 - 1TET H10 35 1.385 2.469 2.373 - 1TET H11 36 1.572 2.324 2.422 - 1TET H12 37 1.530 2.135 2.036 - 1TET H13 38 1.732 2.129 2.349 - 1TET H14 39 1.712 2.099 2.046 - 1TET H15 40 1.663 1.904 2.309 - 1TET H16 41 1.522 1.953 2.214 - 1TET H17 42 1.547 2.001 2.393 - 1TET H18 43 1.536 2.544 1.966 - 1TET H19 44 1.765 2.620 1.981 - 2TET C23 45 1.865 2.004 2.138 - 2TET O3 46 1.919 1.960 2.236 - 2TET C24 47 1.919 1.980 2.002 - 2TET C25 48 1.852 2.026 1.886 - 2TET C26 49 1.911 2.014 1.760 - 2TET C27 50 2.032 1.950 1.737 - 2TET C28 51 2.092 1.947 1.597 - 2TET C29 52 2.225 1.956 1.570 - 2TET C30 53 2.265 1.939 1.435 - 2TET C31 54 2.173 1.914 1.332 - 2TET O4 55 2.222 1.893 1.204 - 2TET C32 56 2.346 1.951 1.157 - 2TET C33 57 2.038 1.903 1.363 - 2TET C34 58 2.002 1.920 1.495 - 2TET C35 59 2.326 1.997 1.667 - 2TET C36 60 2.444 1.923 1.674 - 2TET C37 61 2.543 1.963 1.763 - 2TET C38 62 2.536 2.090 1.827 - 2TET C39 63 2.418 2.167 1.815 - 2TET C40 64 2.313 2.119 1.741 - 2TET C41 65 2.405 2.302 1.887 - 2TET N2 66 2.297 2.295 1.979 - 2TET C42 67 2.390 2.412 1.783 - 2TET C43 68 2.090 1.892 1.853 - 2TET C44 69 2.038 1.905 1.980 - 2TET H20 70 1.757 2.076 1.892 - 2TET H21 71 1.854 2.068 1.685 - 2TET H22 72 2.370 1.950 1.415 - 2TET H23 73 2.429 1.880 1.166 - 2TET H24 74 2.376 2.045 1.204 - 2TET H25 75 2.340 1.971 1.050 - 2TET H26 76 1.966 1.892 1.283 - 2TET H27 77 1.895 1.921 1.514 - 2TET H28 78 2.460 1.827 1.627 - 2TET H29 79 2.633 1.906 1.777 - 2TET H30 80 2.623 2.125 1.882 - 2TET H31 81 2.222 2.176 1.723 - 2TET H32 82 2.499 2.325 1.939 - 2TET H33 83 2.208 2.333 1.944 - 2TET H34 84 2.297 2.409 1.726 - 2TET H35 85 2.475 2.409 1.713 - 2TET H36 86 2.396 2.510 1.833 - 2TET H37 87 2.182 1.835 1.853 - 2TET H38 88 2.084 1.850 2.061 - 3TET C45 89 2.309 2.274 2.114 - 3TET O5 90 2.421 2.274 2.162 - 3TET C46 91 2.184 2.308 2.191 - 3TET C47 92 2.059 2.298 2.129 - 3TET C48 93 1.943 2.351 2.189 - 3TET C49 94 1.960 2.412 2.325 - 3TET C50 95 1.849 2.471 2.413 - 3TET C51 96 1.831 2.444 2.550 - 3TET C52 97 1.719 2.505 2.618 - 3TET C53 98 1.631 2.591 2.552 - 3TET O6 99 1.525 2.634 2.623 - 3TET C54 100 1.499 2.776 2.624 - 3TET C55 101 1.649 2.622 2.412 - 3TET C56 102 1.757 2.559 2.346 - 3TET C57 103 1.909 2.347 2.627 - 3TET C58 104 1.967 2.397 2.744 - 3TET C59 105 2.037 2.302 2.827 - 3TET C60 106 2.051 2.166 2.788 - 3TET C61 107 2.004 2.125 2.664 - 3TET C62 108 1.936 2.219 2.583 - 3TET C63 109 2.025 1.983 2.604 - 3TET N3 110 2.110 1.980 2.483 - 3TET C64 111 1.895 1.921 2.563 - 3TET C65 112 2.085 2.415 2.381 - 3TET C66 113 2.192 2.368 2.317 - 3TET H39 114 2.040 2.255 2.031 - 3TET H40 115 1.844 2.362 2.145 - 3TET H41 116 1.701 2.464 2.717 - 3TET H42 117 1.397 2.790 2.660 - 3TET H43 118 1.510 2.816 2.523 - 3TET H44 119 1.561 2.829 2.696 - 3TET H45 120 1.574 2.690 2.371 - 3TET H46 121 1.778 2.579 2.241 - 3TET H47 122 1.962 2.503 2.764 - 3TET H48 123 2.072 2.329 2.926 - 3TET H49 124 2.109 2.093 2.845 - 3TET H50 125 1.888 2.191 2.490 - 3TET H51 126 2.063 1.918 2.682 - 3TET H52 127 2.072 1.986 2.389 - 3TET H53 128 1.908 1.826 2.510 - 3TET H54 129 1.833 1.985 2.500 - 3TET H55 130 1.837 1.902 2.655 - 3TET H56 131 2.093 2.455 2.482 - 3TET H57 132 2.285 2.394 2.367 - 4TET C67 133 2.244 1.952 2.488 - 4TET O7 134 2.293 1.959 2.603 - 4TET C68 135 2.326 1.915 2.367 - 4TET C69 136 2.296 1.949 2.233 - 4TET C70 137 2.381 1.912 2.130 - 4TET C71 138 2.494 1.836 2.149 - 4TET C72 139 2.589 1.792 2.044 - 4TET C73 140 2.727 1.812 2.054 - 4TET C74 141 2.810 1.748 1.963 - 4TET C75 142 2.756 1.656 1.869 - 4TET O8 143 2.843 1.594 1.776 - 4TET C76 144 2.820 1.464 1.722 - 4TET C77 145 2.616 1.627 1.866 - 4TET C78 146 2.533 1.702 1.955 - 4TET C79 147 2.796 1.896 2.151 - 4TET C80 148 2.919 1.847 2.207 - 4TET C81 149 2.987 1.928 2.299 - 4TET C82 150 2.951 2.059 2.322 - 4TET C83 151 2.836 2.114 2.251 - 4TET C84 152 2.757 2.030 2.173 - 4TET C85 153 2.795 2.255 2.269 - 4TET N4 154 2.671 2.268 2.345 - 4TET C86 155 2.779 2.334 2.143 - 4TET C87 156 2.510 1.780 2.282 - 4TET C88 157 2.437 1.824 2.392 - 4TET H58 158 2.214 2.017 2.210 - 4TET H59 159 2.349 1.948 2.034 - 4TET H60 160 2.917 1.766 1.967 - 4TET H61 161 2.824 1.384 1.798 - 4TET H62 162 2.902 1.444 1.654 - 4TET H63 163 2.731 1.448 1.661 - 4TET H64 164 2.568 1.557 1.798 - 4TET H65 165 2.427 1.680 1.961 - 4TET H66 166 2.951 1.746 2.184 - 4TET H67 167 3.079 1.888 2.343 - 4TET H68 168 3.009 2.127 2.383 - 4TET H69 169 2.665 2.066 2.128 - 4TET H70 170 2.866 2.310 2.332 - 4TET H71 171 2.581 2.266 2.297 - 4TET H72 172 2.725 2.428 2.154 - 4TET H73 173 2.723 2.267 2.076 - 4TET H74 174 2.879 2.347 2.101 - 4TET H75 175 2.595 1.717 2.305 - 4TET H76 176 2.450 1.778 2.489 - 5CAP C89 177 2.151 2.647 1.987 - 5CAP O9 178 2.014 2.624 1.954 - 5CAP H77 179 2.151 2.725 2.064 - 5CAP H78 180 2.203 2.677 1.897 - 5CAP H79 181 2.198 2.555 2.021 - 6CAP C90 182 2.543 2.474 2.697 - 6CAP C91 183 2.483 2.338 2.643 - 6CAP C92 184 2.335 2.357 2.648 - 6CAP C93 185 2.514 2.221 2.742 - 6CAP O10 186 2.523 2.306 2.507 - 6CAP C94 187 2.652 2.280 2.478 - 6CAP O11 188 2.746 2.270 2.557 - 6CAP H80 189 2.652 2.465 2.689 - 6CAP H81 190 2.511 2.505 2.797 - 6CAP H82 191 2.509 2.553 2.627 - 6CAP H83 192 2.284 2.274 2.599 - 6CAP H84 193 2.310 2.447 2.591 - 6CAP H85 194 2.296 2.360 2.749 - 6CAP H86 195 2.466 2.129 2.712 - 6CAP H87 196 2.622 2.205 2.751 - 6CAP H88 197 2.472 2.240 2.842 - 4.34126 4.34126 4.34126 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210000.0 - 197 - 1TET C1 1 1.742 2.327 1.537 - 1TET O1 2 1.814 2.417 1.573 - 1TET C2 3 1.626 2.294 1.623 - 1TET C3 4 1.547 2.175 1.602 - 1TET C4 5 1.432 2.151 1.685 - 1TET C5 6 1.396 2.245 1.784 - 1TET C6 7 1.268 2.230 1.865 - 1TET C7 8 1.252 2.252 2.003 - 1TET C8 9 1.128 2.233 2.065 - 1TET C9 10 1.014 2.209 1.985 - 1TET O2 11 0.897 2.199 2.050 - 1TET C10 12 0.844 2.063 2.040 - 1TET C11 13 1.026 2.183 1.848 - 1TET C12 14 1.155 2.190 1.791 - 1TET C13 15 1.368 2.292 2.087 - 1TET C14 16 1.352 2.407 2.171 - 1TET C15 17 1.452 2.440 2.254 - 1TET C16 18 1.570 2.362 2.265 - 1TET C17 19 1.586 2.246 2.187 - 1TET C18 20 1.486 2.214 2.093 - 1TET C19 21 1.709 2.156 2.202 - 1TET N1 22 1.792 2.164 2.084 - 1TET C20 23 1.669 2.011 2.233 - 1TET C21 24 1.480 2.351 1.803 - 1TET C22 25 1.590 2.377 1.726 - 1TET H1 26 1.571 2.100 1.526 - 1TET H2 27 1.374 2.063 1.659 - 1TET H3 28 1.111 2.245 2.172 - 1TET H4 29 0.749 2.070 1.985 - 1TET H5 30 0.823 2.014 2.135 - 1TET H6 31 0.914 2.000 1.985 - 1TET H7 32 0.939 2.165 1.784 - 1TET H8 33 1.163 2.167 1.686 - 1TET H9 34 1.265 2.468 2.149 - 1TET H10 35 1.452 2.529 2.317 - 1TET H11 36 1.652 2.382 2.332 - 1TET H12 37 1.492 2.127 2.029 - 1TET H13 38 1.759 2.187 2.294 - 1TET H14 39 1.756 2.210 1.999 - 1TET H15 40 1.604 1.974 2.152 - 1TET H16 41 1.609 2.002 2.325 - 1TET H17 42 1.758 1.947 2.239 - 1TET H18 43 1.433 2.423 1.870 - 1TET H19 44 1.650 2.466 1.741 - 2TET C23 45 1.924 2.132 2.086 - 2TET O3 46 1.975 2.090 2.192 - 2TET C24 47 2.002 2.125 1.959 - 2TET C25 48 1.965 2.195 1.845 - 2TET C26 49 2.033 2.190 1.725 - 2TET C27 50 2.138 2.091 1.713 - 2TET C28 51 2.205 2.069 1.582 - 2TET C29 52 2.343 2.064 1.559 - 2TET C30 53 2.392 2.036 1.425 - 2TET C31 54 2.306 2.031 1.312 - 2TET O4 55 2.341 2.006 1.183 - 2TET C32 56 2.479 2.026 1.147 - 2TET C33 57 2.172 2.035 1.340 - 2TET C34 58 2.119 2.049 1.471 - 2TET C35 59 2.442 2.076 1.671 - 2TET C36 60 2.545 1.982 1.679 - 2TET C37 61 2.639 1.983 1.778 - 2TET C38 62 2.641 2.078 1.870 - 2TET C39 63 2.542 2.180 1.868 - 2TET C40 64 2.443 2.183 1.767 - 2TET C41 65 2.549 2.294 1.968 - 2TET N2 66 2.420 2.315 2.030 - 2TET C42 67 2.576 2.429 1.900 - 2TET C43 68 2.164 2.007 1.823 - 2TET C44 69 2.097 2.025 1.940 - 2TET H20 70 1.884 2.265 1.862 - 2TET H21 71 2.000 2.251 1.641 - 2TET H22 72 2.498 2.026 1.407 - 2TET H23 73 2.484 2.023 1.038 - 2TET H24 74 2.536 1.939 1.176 - 2TET H25 75 2.518 2.122 1.182 - 2TET H26 76 2.100 2.026 1.260 - 2TET H27 77 2.012 2.044 1.479 - 2TET H28 78 2.552 1.907 1.601 - 2TET H29 79 2.712 1.903 1.775 - 2TET H30 80 2.721 2.070 1.942 - 2TET H31 81 2.368 2.262 1.770 - 2TET H32 82 2.628 2.281 2.044 - 2TET H33 83 2.335 2.329 1.976 - 2TET H34 84 2.676 2.425 1.857 - 2TET H35 85 2.563 2.515 1.966 - 2TET H36 86 2.513 2.442 1.812 - 2TET H37 87 2.232 1.924 1.809 - 2TET H38 88 2.106 1.956 2.023 - 3TET C45 89 2.407 2.319 2.169 - 3TET O5 90 2.505 2.309 2.242 - 3TET C46 91 2.277 2.362 2.229 - 3TET C47 92 2.159 2.374 2.152 - 3TET C48 93 2.045 2.424 2.214 - 3TET C49 94 2.044 2.479 2.348 - 3TET C50 95 1.919 2.547 2.399 - 3TET C51 96 1.879 2.541 2.538 - 3TET C52 97 1.789 2.632 2.587 - 3TET C53 98 1.722 2.717 2.504 - 3TET O6 99 1.636 2.813 2.546 - 3TET C54 100 1.559 2.795 2.668 - 3TET C55 101 1.748 2.712 2.368 - 3TET C56 102 1.851 2.634 2.317 - 3TET C57 103 1.930 2.437 2.627 - 3TET C58 104 1.975 2.462 2.755 - 3TET C59 105 2.025 2.357 2.833 - 3TET C60 106 2.029 2.224 2.791 - 3TET C61 107 1.986 2.199 2.664 - 3TET C62 108 1.940 2.303 2.581 - 3TET C63 109 1.986 2.053 2.621 - 3TET N3 110 2.085 2.033 2.515 - 3TET C64 111 1.854 2.001 2.573 - 3TET C65 112 2.162 2.459 2.417 - 3TET C66 113 2.272 2.400 2.360 - 3TET H39 114 2.147 2.343 2.048 - 3TET H40 115 1.953 2.425 2.156 - 3TET H41 116 1.766 2.630 2.693 - 3TET H42 117 1.519 2.693 2.678 - 3TET H43 118 1.470 2.859 2.679 - 3TET H44 119 1.625 2.818 2.752 - 3TET H45 120 1.702 2.785 2.302 - 3TET H46 121 1.876 2.641 2.211 - 3TET H47 122 1.978 2.561 2.798 - 3TET H48 123 2.065 2.375 2.933 - 3TET H49 124 2.068 2.151 2.860 - 3TET H50 125 1.899 2.274 2.485 - 3TET H51 126 2.012 1.985 2.702 - 3TET H52 127 2.057 2.056 2.420 - 3TET H53 128 1.867 1.907 2.517 - 3TET H54 129 1.813 2.069 2.499 - 3TET H55 130 1.783 1.989 2.656 - 3TET H56 131 2.165 2.493 2.520 - 3TET H57 132 2.359 2.392 2.423 - 4TET C67 133 2.204 1.966 2.542 - 4TET O7 134 2.244 1.934 2.651 - 4TET C68 135 2.296 1.935 2.425 - 4TET C69 136 2.287 2.003 2.298 - 4TET C70 137 2.362 1.962 2.186 - 4TET C71 138 2.443 1.843 2.191 - 4TET C72 139 2.520 1.791 2.079 - 4TET C73 140 2.659 1.769 2.080 - 4TET C74 141 2.716 1.696 1.981 - 4TET C75 142 2.644 1.643 1.874 - 4TET O8 143 2.713 1.571 1.781 - 4TET C76 144 2.639 1.467 1.710 - 4TET C77 145 2.507 1.672 1.870 - 4TET C78 146 2.438 1.742 1.969 - 4TET C79 147 2.755 1.826 2.176 - 4TET C80 148 2.866 1.745 2.225 - 4TET C81 149 2.964 1.804 2.300 - 4TET C82 150 2.947 1.932 2.348 - 4TET C83 151 2.834 2.005 2.322 - 4TET C84 152 2.738 1.957 2.233 - 4TET C85 153 2.827 2.151 2.380 - 4TET N4 154 2.694 2.183 2.438 - 4TET C86 155 2.859 2.253 2.262 - 4TET C87 156 2.458 1.782 2.316 - 4TET C88 157 2.390 1.826 2.429 - 4TET H58 158 2.216 2.086 2.291 - 4TET H59 159 2.357 2.008 2.088 - 4TET H60 160 2.820 1.670 1.962 - 4TET H61 161 2.705 1.379 1.705 - 4TET H62 162 2.622 1.498 1.606 - 4TET H63 163 2.548 1.438 1.762 - 4TET H64 164 2.447 1.640 1.785 - 4TET H65 165 2.331 1.754 1.964 - 4TET H66 166 2.897 1.647 2.189 - 4TET H67 167 3.054 1.749 2.326 - 4TET H68 168 3.023 1.978 2.411 - 4TET H69 169 2.652 2.016 2.207 - 4TET H70 170 2.903 2.157 2.458 - 4TET H71 171 2.626 2.221 2.371 - 4TET H72 172 2.865 2.353 2.303 - 4TET H73 173 2.779 2.255 2.187 - 4TET H74 174 2.954 2.227 2.215 - 4TET H75 175 2.523 1.696 2.309 - 4TET H76 176 2.400 1.767 2.520 - 5CAP C89 177 1.865 2.311 1.339 - 5CAP O9 178 1.763 2.255 1.425 - 5CAP H77 179 1.886 2.251 1.250 - 5CAP H78 180 1.959 2.309 1.396 - 5CAP H79 181 1.848 2.415 1.307 - 6CAP C90 182 2.615 2.401 2.784 - 6CAP C91 183 2.508 2.310 2.724 - 6CAP C92 184 2.385 2.390 2.707 - 6CAP C93 185 2.478 2.186 2.814 - 6CAP O10 186 2.542 2.270 2.590 - 6CAP C94 187 2.662 2.202 2.566 - 6CAP O11 188 2.737 2.158 2.657 - 6CAP H80 189 2.626 2.489 2.721 - 6CAP H81 190 2.716 2.362 2.804 - 6CAP H82 191 2.585 2.433 2.885 - 6CAP H83 192 2.306 2.327 2.665 - 6CAP H84 193 2.389 2.462 2.626 - 6CAP H85 194 2.348 2.435 2.800 - 6CAP H86 195 2.402 2.127 2.764 - 6CAP H87 196 2.570 2.126 2.822 - 6CAP H88 197 2.439 2.225 2.909 - 4.35980 4.35980 4.35980 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216000.0 - 197 - 1TET C1 1 1.964 2.334 1.696 - 1TET O1 2 2.059 2.349 1.774 - 1TET C2 3 1.827 2.333 1.749 - 1TET C3 4 1.722 2.289 1.662 - 1TET C4 5 1.586 2.294 1.701 - 1TET C5 6 1.551 2.341 1.826 - 1TET C6 7 1.406 2.359 1.861 - 1TET C7 8 1.351 2.345 1.992 - 1TET C8 9 1.217 2.378 2.012 - 1TET C9 10 1.143 2.443 1.914 - 1TET O2 11 1.012 2.491 1.933 - 1TET C10 12 0.985 2.553 2.056 - 1TET C11 13 1.186 2.443 1.787 - 1TET C12 14 1.318 2.398 1.757 - 1TET C13 15 1.424 2.308 2.111 - 1TET C14 16 1.408 2.379 2.234 - 1TET C15 17 1.480 2.349 2.350 - 1TET C16 18 1.572 2.246 2.343 - 1TET C17 19 1.585 2.166 2.227 - 1TET C18 20 1.514 2.202 2.110 - 1TET C19 21 1.687 2.052 2.231 - 1TET N1 22 1.762 2.037 2.107 - 1TET C20 23 1.613 1.923 2.260 - 1TET C21 24 1.652 2.394 1.906 - 1TET C22 25 1.784 2.383 1.874 - 1TET H1 26 1.749 2.247 1.566 - 1TET H2 27 1.516 2.250 1.630 - 1TET H3 28 1.173 2.377 2.111 - 1TET H4 29 0.896 2.615 2.044 - 1TET H5 30 1.065 2.614 2.101 - 1TET H6 31 0.957 2.478 2.131 - 1TET H7 32 1.127 2.488 1.708 - 1TET H8 33 1.353 2.395 1.654 - 1TET H9 34 1.341 2.465 2.236 - 1TET H10 35 1.463 2.406 2.440 - 1TET H11 36 1.628 2.228 2.435 - 1TET H12 37 1.523 2.141 2.021 - 1TET H13 38 1.757 2.078 2.312 - 1TET H14 39 1.711 2.054 2.021 - 1TET H15 40 1.571 1.921 2.361 - 1TET H16 41 1.694 1.849 2.266 - 1TET H17 42 1.536 1.899 2.187 - 1TET H18 43 1.625 2.435 2.003 - 1TET H19 44 1.852 2.414 1.953 - 2TET C23 45 1.892 2.001 2.106 - 2TET O3 46 1.953 1.979 2.216 - 2TET C24 47 1.957 1.992 1.979 - 2TET C25 48 1.903 2.014 1.858 - 2TET C26 49 1.965 1.995 1.731 - 2TET C27 50 2.104 1.955 1.736 - 2TET C28 51 2.170 1.921 1.611 - 2TET C29 52 2.303 1.958 1.580 - 2TET C30 53 2.343 1.949 1.447 - 2TET C31 54 2.268 1.903 1.337 - 2TET O4 55 2.314 1.907 1.210 - 2TET C32 56 2.306 1.791 1.136 - 2TET C33 57 2.140 1.845 1.372 - 2TET C34 58 2.093 1.860 1.508 - 2TET C35 59 2.401 2.022 1.665 - 2TET C36 60 2.536 1.983 1.670 - 2TET C37 61 2.632 2.052 1.749 - 2TET C38 62 2.598 2.167 1.821 - 2TET C39 63 2.469 2.217 1.817 - 2TET C40 64 2.368 2.144 1.740 - 2TET C41 65 2.429 2.336 1.900 - 2TET N2 66 2.311 2.314 1.985 - 2TET C42 67 2.398 2.460 1.804 - 2TET C43 68 2.165 1.934 1.862 - 2TET C44 69 2.091 1.949 1.979 - 2TET H20 70 1.797 2.036 1.863 - 2TET H21 71 1.914 2.024 1.639 - 2TET H22 72 2.441 1.981 1.413 - 2TET H23 73 2.358 1.801 1.039 - 2TET H24 74 2.204 1.766 1.106 - 2TET H25 75 2.346 1.701 1.183 - 2TET H26 76 2.076 1.814 1.291 - 2TET H27 77 1.991 1.836 1.535 - 2TET H28 78 2.568 1.897 1.612 - 2TET H29 79 2.730 2.008 1.753 - 2TET H30 80 2.662 2.213 1.897 - 2TET H31 81 2.272 2.191 1.719 - 2TET H32 82 2.517 2.370 1.955 - 2TET H33 83 2.222 2.310 1.936 - 2TET H34 84 2.401 2.546 1.872 - 2TET H35 85 2.297 2.449 1.762 - 2TET H36 86 2.467 2.469 1.720 - 2TET H37 87 2.270 1.907 1.871 - 2TET H38 88 2.142 1.936 2.073 - 3TET C45 89 2.306 2.296 2.121 - 3TET O5 90 2.413 2.298 2.179 - 3TET C46 91 2.181 2.320 2.203 - 3TET C47 92 2.053 2.323 2.148 - 3TET C48 93 1.942 2.362 2.219 - 3TET C49 94 1.949 2.397 2.353 - 3TET C50 95 1.832 2.450 2.420 - 3TET C51 96 1.802 2.428 2.555 - 3TET C52 97 1.694 2.503 2.616 - 3TET C53 98 1.622 2.600 2.544 - 3TET O6 99 1.536 2.675 2.622 - 3TET C54 100 1.445 2.763 2.546 - 3TET C55 101 1.648 2.614 2.406 - 3TET C56 102 1.762 2.545 2.347 - 3TET C57 103 1.874 2.330 2.642 - 3TET C58 104 1.901 2.363 2.772 - 3TET C59 105 1.959 2.262 2.850 - 3TET C60 106 1.993 2.140 2.804 - 3TET C61 107 1.972 2.103 2.673 - 3TET C62 108 1.900 2.196 2.597 - 3TET C63 109 2.011 1.969 2.623 - 3TET N3 110 2.111 1.980 2.516 - 3TET C64 111 1.881 1.901 2.567 - 3TET C65 112 2.076 2.394 2.406 - 3TET C66 113 2.190 2.351 2.339 - 3TET H39 114 2.047 2.304 2.041 - 3TET H40 115 1.848 2.371 2.165 - 3TET H41 116 1.665 2.493 2.720 - 3TET H42 117 1.380 2.705 2.480 - 3TET H43 118 1.507 2.835 2.492 - 3TET H44 119 1.381 2.827 2.606 - 3TET H45 120 1.582 2.677 2.347 - 3TET H46 121 1.786 2.565 2.244 - 3TET H47 122 1.882 2.467 2.800 - 3TET H48 123 1.978 2.280 2.956 - 3TET H49 124 2.057 2.080 2.870 - 3TET H50 125 1.885 2.165 2.493 - 3TET H51 126 2.043 1.906 2.705 - 3TET H52 127 2.082 2.001 2.421 - 3TET H53 128 1.798 1.931 2.632 - 3TET H54 129 1.892 1.793 2.558 - 3TET H55 130 1.861 1.945 2.468 - 3TET H56 131 2.091 2.426 2.509 - 3TET H57 132 2.287 2.364 2.386 - 4TET C67 133 2.243 1.943 2.535 - 4TET O7 134 2.283 1.899 2.645 - 4TET C68 135 2.340 1.930 2.417 - 4TET C69 136 2.312 1.996 2.294 - 4TET C70 137 2.402 1.975 2.187 - 4TET C71 138 2.513 1.890 2.193 - 4TET C72 139 2.592 1.844 2.076 - 4TET C73 140 2.728 1.854 2.063 - 4TET C74 141 2.793 1.790 1.955 - 4TET C75 142 2.720 1.726 1.855 - 4TET O8 143 2.788 1.680 1.746 - 4TET C76 144 2.728 1.595 1.646 - 4TET C77 145 2.580 1.713 1.871 - 4TET C78 146 2.516 1.769 1.982 - 4TET C79 147 2.804 1.927 2.165 - 4TET C80 148 2.922 1.888 2.228 - 4TET C81 149 2.997 1.970 2.311 - 4TET C82 150 2.943 2.101 2.335 - 4TET C83 151 2.828 2.144 2.268 - 4TET C84 152 2.757 2.058 2.187 - 4TET C85 153 2.773 2.283 2.304 - 4TET N4 154 2.642 2.279 2.363 - 4TET C86 155 2.768 2.370 2.181 - 4TET C87 156 2.542 1.834 2.317 - 4TET C88 157 2.457 1.847 2.433 - 4TET H58 158 2.222 2.055 2.285 - 4TET H59 159 2.385 2.015 2.087 - 4TET H60 160 2.901 1.783 1.955 - 4TET H61 161 2.791 1.578 1.558 - 4TET H62 162 2.640 1.646 1.605 - 4TET H63 163 2.702 1.501 1.695 - 4TET H64 164 2.517 1.668 1.794 - 4TET H65 165 2.409 1.756 1.998 - 4TET H66 166 2.962 1.789 2.211 - 4TET H67 167 3.087 1.937 2.362 - 4TET H68 168 2.984 2.172 2.408 - 4TET H69 169 2.669 2.103 2.143 - 4TET H70 170 2.845 2.330 2.372 - 4TET H71 171 2.561 2.284 2.302 - 4TET H72 172 2.721 2.468 2.197 - 4TET H73 173 2.712 2.322 2.100 - 4TET H74 174 2.868 2.391 2.143 - 4TET H75 175 2.633 1.775 2.315 - 4TET H76 176 2.494 1.805 2.525 - 5CAP C89 177 2.111 2.317 1.506 - 5CAP O9 178 1.981 2.321 1.561 - 5CAP H77 179 2.101 2.323 1.398 - 5CAP H78 180 2.163 2.225 1.534 - 5CAP H79 181 2.170 2.402 1.542 - 6CAP C90 182 2.501 2.406 2.777 - 6CAP C91 183 2.467 2.294 2.684 - 6CAP C92 184 2.314 2.290 2.684 - 6CAP C93 185 2.522 2.159 2.738 - 6CAP O10 186 2.495 2.320 2.546 - 6CAP C94 187 2.621 2.300 2.498 - 6CAP O11 188 2.723 2.306 2.567 - 6CAP H80 189 2.610 2.405 2.788 - 6CAP H81 190 2.459 2.378 2.875 - 6CAP H82 191 2.458 2.500 2.742 - 6CAP H83 192 2.271 2.389 2.665 - 6CAP H84 193 2.274 2.256 2.780 - 6CAP H85 194 2.270 2.219 2.613 - 6CAP H86 195 2.519 2.088 2.653 - 6CAP H87 196 2.625 2.156 2.775 - 6CAP H88 197 2.456 2.114 2.813 - 4.34063 4.34063 4.34063 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262000.0 - 197 - 1TET C1 1 1.956 2.526 1.830 - 1TET O1 2 2.052 2.462 1.789 - 1TET C2 3 1.826 2.464 1.832 - 1TET C3 4 1.791 2.354 1.753 - 1TET C4 5 1.660 2.302 1.750 - 1TET C5 6 1.562 2.357 1.836 - 1TET C6 7 1.423 2.302 1.842 - 1TET C7 8 1.361 2.286 1.967 - 1TET C8 9 1.220 2.266 1.980 - 1TET C9 10 1.142 2.263 1.861 - 1TET O2 11 1.009 2.236 1.856 - 1TET C10 12 0.935 2.264 1.972 - 1TET C11 13 1.203 2.270 1.740 - 1TET C12 14 1.341 2.295 1.728 - 1TET C13 15 1.439 2.271 2.092 - 1TET C14 16 1.400 2.341 2.213 - 1TET C15 17 1.468 2.329 2.330 - 1TET C16 18 1.578 2.249 2.340 - 1TET C17 19 1.622 2.178 2.225 - 1TET C18 20 1.550 2.192 2.107 - 1TET C19 21 1.735 2.080 2.236 - 1TET N1 22 1.800 2.057 2.109 - 1TET C20 23 1.679 1.937 2.284 - 1TET C21 24 1.598 2.466 1.918 - 1TET C22 25 1.730 2.514 1.920 - 1TET H1 26 1.864 2.311 1.686 - 1TET H2 27 1.643 2.213 1.688 - 1TET H3 28 1.182 2.259 2.081 - 1TET H4 29 0.828 2.274 1.949 - 1TET H5 30 0.962 2.360 2.016 - 1TET H6 31 0.944 2.183 2.044 - 1TET H7 32 1.144 2.266 1.649 - 1TET H8 33 1.386 2.305 1.631 - 1TET H9 34 1.313 2.405 2.209 - 1TET H10 35 1.431 2.385 2.416 - 1TET H11 36 1.638 2.251 2.431 - 1TET H12 37 1.581 2.130 2.023 - 1TET H13 38 1.802 2.119 2.314 - 1TET H14 39 1.746 2.060 2.022 - 1TET H15 40 1.610 1.958 2.366 - 1TET H16 41 1.765 1.880 2.322 - 1TET H17 42 1.627 1.877 2.209 - 1TET H18 43 1.531 2.511 1.989 - 1TET H19 44 1.742 2.597 1.989 - 2TET C23 45 1.927 2.010 2.092 - 2TET O3 46 1.995 1.986 2.189 - 2TET C24 47 1.987 1.990 1.958 - 2TET C25 48 1.925 2.047 1.843 - 2TET C26 49 1.976 2.025 1.717 - 2TET C27 50 2.098 1.956 1.701 - 2TET C28 51 2.159 1.935 1.571 - 2TET C29 52 2.293 1.950 1.546 - 2TET C30 53 2.346 1.916 1.421 - 2TET C31 54 2.266 1.863 1.316 - 2TET O4 55 2.334 1.838 1.200 - 2TET C32 56 2.246 1.830 1.081 - 2TET C33 57 2.128 1.849 1.344 - 2TET C34 58 2.075 1.883 1.471 - 2TET C35 59 2.389 2.004 1.647 - 2TET C36 60 2.503 1.932 1.677 - 2TET C37 61 2.594 1.982 1.768 - 2TET C38 62 2.581 2.109 1.827 - 2TET C39 63 2.464 2.179 1.804 - 2TET C40 64 2.367 2.126 1.720 - 2TET C41 65 2.447 2.308 1.872 - 2TET N2 66 2.327 2.324 1.954 - 2TET C42 67 2.444 2.420 1.767 - 2TET C43 68 2.163 1.913 1.813 - 2TET C44 69 2.107 1.926 1.940 - 2TET H20 70 1.830 2.102 1.850 - 2TET H21 71 1.933 2.067 1.627 - 2TET H22 72 2.452 1.934 1.400 - 2TET H23 73 2.201 1.928 1.062 - 2TET H24 74 2.173 1.748 1.081 - 2TET H25 75 2.311 1.808 0.996 - 2TET H26 76 2.068 1.807 1.264 - 2TET H27 77 1.972 1.857 1.495 - 2TET H28 78 2.517 1.839 1.623 - 2TET H29 79 2.686 1.926 1.784 - 2TET H30 80 2.664 2.149 1.883 - 2TET H31 81 2.277 2.184 1.702 - 2TET H32 82 2.531 2.317 1.942 - 2TET H33 83 2.242 2.350 1.904 - 2TET H34 84 2.408 2.513 1.813 - 2TET H35 85 2.377 2.398 1.684 - 2TET H36 86 2.549 2.428 1.737 - 2TET H37 87 2.255 1.855 1.812 - 2TET H38 88 2.158 1.870 2.019 - 3TET C45 89 2.321 2.311 2.089 - 3TET O5 90 2.426 2.298 2.153 - 3TET C46 91 2.197 2.344 2.165 - 3TET C47 92 2.072 2.345 2.095 - 3TET C48 93 1.955 2.382 2.171 - 3TET C49 94 1.958 2.422 2.303 - 3TET C50 95 1.836 2.480 2.368 - 3TET C51 96 1.809 2.468 2.506 - 3TET C52 97 1.701 2.547 2.557 - 3TET C53 98 1.619 2.628 2.475 - 3TET O6 99 1.517 2.705 2.514 - 3TET C54 100 1.481 2.717 2.651 - 3TET C55 101 1.643 2.633 2.339 - 3TET C56 102 1.753 2.560 2.288 - 3TET C57 103 1.882 2.387 2.605 - 3TET C58 104 1.915 2.441 2.729 - 3TET C59 105 1.967 2.354 2.830 - 3TET C60 106 2.016 2.219 2.794 - 3TET C61 107 1.995 2.173 2.663 - 3TET C62 108 1.924 2.251 2.571 - 3TET C63 109 2.051 2.040 2.628 - 3TET N3 110 2.146 2.039 2.519 - 3TET C64 111 1.942 1.940 2.594 - 3TET C65 112 2.082 2.427 2.366 - 3TET C66 113 2.198 2.385 2.298 - 3TET H39 114 2.070 2.302 1.996 - 3TET H40 115 1.860 2.361 2.123 - 3TET H41 116 1.684 2.541 2.664 - 3TET H42 117 1.412 2.636 2.680 - 3TET H43 118 1.421 2.806 2.672 - 3TET H44 119 1.576 2.712 2.705 - 3TET H45 120 1.595 2.697 2.265 - 3TET H46 121 1.781 2.573 2.184 - 3TET H47 122 1.886 2.543 2.751 - 3TET H48 123 1.985 2.386 2.933 - 3TET H49 124 2.069 2.162 2.870 - 3TET H50 125 1.898 2.215 2.472 - 3TET H51 126 2.093 2.006 2.723 - 3TET H52 127 2.117 2.076 2.429 - 3TET H53 128 1.866 1.940 2.674 - 3TET H54 129 1.982 1.839 2.583 - 3TET H55 130 1.887 1.963 2.503 - 3TET H56 131 2.085 2.454 2.471 - 3TET H57 132 2.292 2.385 2.353 - 4TET C67 133 2.264 1.970 2.537 - 4TET O7 134 2.285 1.908 2.646 - 4TET C68 135 2.353 1.946 2.426 - 4TET C69 136 2.333 2.012 2.300 - 4TET C70 137 2.390 1.957 2.184 - 4TET C71 138 2.480 1.851 2.189 - 4TET C72 139 2.557 1.804 2.080 - 4TET C73 140 2.699 1.805 2.075 - 4TET C74 141 2.755 1.740 1.970 - 4TET C75 142 2.684 1.656 1.882 - 4TET O8 143 2.762 1.590 1.794 - 4TET C76 144 2.698 1.507 1.698 - 4TET C77 145 2.544 1.657 1.882 - 4TET C78 146 2.480 1.736 1.977 - 4TET C79 147 2.775 1.880 2.174 - 4TET C80 148 2.896 1.833 2.224 - 4TET C81 149 2.970 1.912 2.312 - 4TET C82 150 2.929 2.041 2.344 - 4TET C83 151 2.812 2.092 2.281 - 4TET C84 152 2.736 2.006 2.202 - 4TET C85 153 2.765 2.231 2.311 - 4TET N4 154 2.627 2.239 2.360 - 4TET C86 155 2.790 2.321 2.188 - 4TET C87 156 2.501 1.789 2.308 - 4TET C88 157 2.446 1.836 2.428 - 4TET H58 158 2.271 2.101 2.300 - 4TET H59 159 2.366 2.012 2.093 - 4TET H60 160 2.863 1.756 1.959 - 4TET H61 161 2.628 1.566 1.636 - 4TET H62 162 2.632 1.436 1.750 - 4TET H63 163 2.772 1.450 1.643 - 4TET H64 164 2.483 1.609 1.808 - 4TET H65 165 2.373 1.750 1.979 - 4TET H66 166 2.921 1.730 2.199 - 4TET H67 167 3.065 1.875 2.349 - 4TET H68 168 2.993 2.102 2.407 - 4TET H69 169 2.646 2.045 2.157 - 4TET H70 170 2.836 2.278 2.380 - 4TET H71 171 2.558 2.249 2.287 - 4TET H72 172 2.748 2.421 2.206 - 4TET H73 173 2.736 2.287 2.099 - 4TET H74 174 2.896 2.331 2.166 - 4TET H75 175 2.562 1.700 2.300 - 4TET H76 176 2.457 1.787 2.524 - 5CAP C89 177 2.076 2.732 1.877 - 5CAP O9 178 1.957 2.659 1.858 - 5CAP H77 179 2.044 2.831 1.910 - 5CAP H78 180 2.129 2.746 1.783 - 5CAP H79 181 2.139 2.685 1.953 - 6CAP C90 182 2.445 2.205 2.769 - 6CAP C91 183 2.432 2.314 2.661 - 6CAP C92 184 2.522 2.431 2.710 - 6CAP C93 185 2.294 2.364 2.643 - 6CAP O10 186 2.461 2.263 2.527 - 6CAP C94 187 2.597 2.236 2.490 - 6CAP O11 188 2.689 2.215 2.575 - 6CAP H80 189 2.408 2.111 2.728 - 6CAP H81 190 2.390 2.226 2.861 - 6CAP H82 191 2.551 2.182 2.788 - 6CAP H83 192 2.494 2.472 2.807 - 6CAP H84 193 2.525 2.511 2.636 - 6CAP H85 194 2.625 2.396 2.728 - 6CAP H86 195 2.235 2.281 2.601 - 6CAP H87 196 2.246 2.397 2.737 - 6CAP H88 197 2.294 2.452 2.576 - 4.34459 4.34459 4.34459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268000.0 - 197 - 1TET C1 1 1.878 2.436 1.736 - 1TET O1 2 1.921 2.387 1.632 - 1TET C2 3 1.745 2.390 1.775 - 1TET C3 4 1.664 2.303 1.696 - 1TET C4 5 1.534 2.278 1.719 - 1TET C5 6 1.475 2.345 1.830 - 1TET C6 7 1.330 2.317 1.862 - 1TET C7 8 1.284 2.297 1.993 - 1TET C8 9 1.146 2.288 2.015 - 1TET C9 10 1.057 2.299 1.906 - 1TET O2 11 0.919 2.286 1.915 - 1TET C10 12 0.862 2.348 2.039 - 1TET C11 13 1.105 2.324 1.778 - 1TET C12 14 1.239 2.320 1.753 - 1TET C13 15 1.369 2.286 2.113 - 1TET C14 16 1.326 2.350 2.238 - 1TET C15 17 1.411 2.342 2.349 - 1TET C16 18 1.528 2.266 2.340 - 1TET C17 19 1.569 2.197 2.223 - 1TET C18 20 1.486 2.208 2.114 - 1TET C19 21 1.686 2.097 2.227 - 1TET N1 22 1.756 2.094 2.101 - 1TET C20 23 1.639 1.954 2.259 - 1TET C21 24 1.552 2.424 1.919 - 1TET C22 25 1.687 2.448 1.889 - 1TET H1 26 1.702 2.249 1.609 - 1TET H2 27 1.480 2.217 1.648 - 1TET H3 28 1.107 2.268 2.115 - 1TET H4 29 0.843 2.274 2.116 - 1TET H5 30 0.762 2.386 2.013 - 1TET H6 31 0.923 2.426 2.085 - 1TET H7 32 1.032 2.325 1.697 - 1TET H8 33 1.281 2.332 1.653 - 1TET H9 34 1.234 2.405 2.255 - 1TET H10 35 1.391 2.385 2.446 - 1TET H11 36 1.582 2.253 2.434 - 1TET H12 37 1.498 2.148 2.025 - 1TET H13 38 1.744 2.130 2.314 - 1TET H14 39 1.707 2.091 2.012 - 1TET H15 40 1.607 1.940 2.363 - 1TET H16 41 1.716 1.879 2.241 - 1TET H17 42 1.549 1.926 2.203 - 1TET H18 43 1.512 2.476 2.006 - 1TET H19 44 1.742 2.511 1.957 - 2TET C23 45 1.889 2.064 2.106 - 2TET O3 46 1.957 2.063 2.210 - 2TET C24 47 1.960 2.041 1.979 - 2TET C25 48 1.916 2.109 1.860 - 2TET C26 49 1.985 2.098 1.739 - 2TET C27 50 2.104 2.014 1.733 - 2TET C28 51 2.168 1.982 1.602 - 2TET C29 52 2.307 1.982 1.589 - 2TET C30 53 2.357 1.940 1.463 - 2TET C31 54 2.272 1.904 1.358 - 2TET O4 55 2.346 1.871 1.241 - 2TET C32 56 2.265 1.864 1.122 - 2TET C33 57 2.135 1.902 1.379 - 2TET C34 58 2.079 1.938 1.501 - 2TET C35 59 2.399 2.036 1.692 - 2TET C36 60 2.508 1.955 1.725 - 2TET C37 61 2.608 2.004 1.811 - 2TET C38 62 2.597 2.137 1.858 - 2TET C39 63 2.491 2.220 1.824 - 2TET C40 64 2.389 2.170 1.738 - 2TET C41 65 2.476 2.352 1.896 - 2TET N2 66 2.356 2.362 1.978 - 2TET C42 67 2.475 2.467 1.805 - 2TET C43 68 2.136 1.935 1.846 - 2TET C44 69 2.071 1.953 1.967 - 2TET H20 70 1.825 2.168 1.862 - 2TET H21 71 1.946 2.141 1.647 - 2TET H22 72 2.466 1.934 1.453 - 2TET H23 73 2.185 1.789 1.131 - 2TET H24 74 2.328 1.834 1.038 - 2TET H25 75 2.213 1.958 1.102 - 2TET H26 76 2.071 1.858 1.302 - 2TET H27 77 1.975 1.920 1.522 - 2TET H28 78 2.521 1.855 1.687 - 2TET H29 79 2.695 1.947 1.839 - 2TET H30 80 2.675 2.183 1.919 - 2TET H31 81 2.303 2.228 1.706 - 2TET H32 82 2.563 2.368 1.960 - 2TET H33 83 2.266 2.335 1.936 - 2TET H34 84 2.577 2.492 1.774 - 2TET H35 85 2.439 2.556 1.858 - 2TET H36 86 2.414 2.448 1.715 - 2TET H37 87 2.217 1.862 1.839 - 2TET H38 88 2.095 1.890 2.052 - 3TET C45 89 2.351 2.340 2.117 - 3TET O5 90 2.449 2.334 2.178 - 3TET C46 91 2.227 2.360 2.189 - 3TET C47 92 2.105 2.353 2.127 - 3TET C48 93 1.985 2.394 2.189 - 3TET C49 94 1.986 2.441 2.321 - 3TET C50 95 1.865 2.498 2.381 - 3TET C51 96 1.813 2.469 2.509 - 3TET C52 97 1.691 2.531 2.547 - 3TET C53 98 1.622 2.620 2.463 - 3TET O6 99 1.514 2.687 2.518 - 3TET C54 100 1.439 2.784 2.440 - 3TET C55 101 1.670 2.635 2.332 - 3TET C56 102 1.790 2.585 2.295 - 3TET C57 103 1.873 2.374 2.601 - 3TET C58 104 1.898 2.405 2.733 - 3TET C59 105 1.953 2.308 2.818 - 3TET C60 106 1.996 2.184 2.768 - 3TET C61 107 1.967 2.150 2.644 - 3TET C62 108 1.904 2.245 2.558 - 3TET C63 109 2.014 2.009 2.604 - 3TET N3 110 2.114 2.023 2.507 - 3TET C64 111 1.899 1.932 2.543 - 3TET C65 112 2.111 2.435 2.390 - 3TET C66 113 2.229 2.395 2.327 - 3TET H39 114 2.095 2.312 2.027 - 3TET H40 115 1.886 2.380 2.146 - 3TET H41 116 1.639 2.508 2.639 - 3TET H42 117 1.496 2.841 2.366 - 3TET H43 118 1.390 2.851 2.511 - 3TET H44 119 1.366 2.722 2.386 - 3TET H45 120 1.609 2.691 2.262 - 3TET H46 121 1.831 2.611 2.198 - 3TET H47 122 1.870 2.500 2.777 - 3TET H48 123 1.964 2.334 2.923 - 3TET H49 124 2.046 2.113 2.834 - 3TET H50 125 1.899 2.218 2.453 - 3TET H51 126 2.053 1.951 2.688 - 3TET H52 127 2.077 2.029 2.412 - 3TET H53 128 1.859 1.980 2.452 - 3TET H54 129 1.819 1.924 2.616 - 3TET H55 130 1.932 1.831 2.522 - 3TET H56 131 2.123 2.463 2.494 - 3TET H57 132 2.325 2.386 2.378 - 4TET C67 133 2.244 1.979 2.521 - 4TET O7 134 2.286 1.968 2.635 - 4TET C68 135 2.324 1.934 2.405 - 4TET C69 136 2.296 1.972 2.275 - 4TET C70 137 2.373 1.917 2.172 - 4TET C71 138 2.481 1.832 2.192 - 4TET C72 139 2.557 1.773 2.083 - 4TET C73 140 2.698 1.764 2.085 - 4TET C74 141 2.763 1.695 1.982 - 4TET C75 142 2.699 1.646 1.871 - 4TET O8 143 2.753 1.576 1.768 - 4TET C76 144 2.892 1.593 1.736 - 4TET C77 145 2.559 1.655 1.879 - 4TET C78 146 2.484 1.718 1.978 - 4TET C79 147 2.780 1.846 2.177 - 4TET C80 148 2.889 1.786 2.237 - 4TET C81 149 2.987 1.861 2.315 - 4TET C82 150 2.970 2.004 2.321 - 4TET C83 151 2.859 2.063 2.263 - 4TET C84 152 2.766 1.981 2.195 - 4TET C85 153 2.830 2.211 2.285 - 4TET N4 154 2.700 2.234 2.349 - 4TET C86 155 2.827 2.295 2.156 - 4TET C87 156 2.512 1.799 2.326 - 4TET C88 157 2.433 1.846 2.433 - 4TET H58 158 2.208 2.034 2.265 - 4TET H59 159 2.345 1.940 2.070 - 4TET H60 160 2.869 1.676 1.986 - 4TET H61 161 2.892 1.602 1.627 - 4TET H62 162 2.956 1.513 1.772 - 4TET H63 163 2.932 1.689 1.773 - 4TET H64 164 2.510 1.607 1.795 - 4TET H65 165 2.376 1.721 1.976 - 4TET H66 166 2.901 1.679 2.240 - 4TET H67 167 3.067 1.802 2.359 - 4TET H68 168 3.050 2.056 2.372 - 4TET H69 169 2.680 2.029 2.148 - 4TET H70 170 2.909 2.257 2.344 - 4TET H71 171 2.618 2.268 2.298 - 4TET H72 172 2.857 2.398 2.179 - 4TET H73 173 2.729 2.295 2.109 - 4TET H74 174 2.894 2.258 2.077 - 4TET H75 175 2.593 1.730 2.348 - 4TET H76 176 2.464 1.814 2.532 - 5CAP C89 177 2.083 2.534 1.790 - 5CAP O9 178 1.946 2.513 1.829 - 5CAP H77 179 2.135 2.592 1.867 - 5CAP H78 180 2.095 2.588 1.696 - 5CAP H79 181 2.133 2.436 1.777 - 6CAP C90 182 2.619 2.390 2.745 - 6CAP C91 183 2.544 2.281 2.672 - 6CAP C92 184 2.394 2.314 2.671 - 6CAP C93 185 2.560 2.154 2.749 - 6CAP O10 186 2.568 2.265 2.526 - 6CAP C94 187 2.691 2.234 2.483 - 6CAP O11 188 2.794 2.228 2.555 - 6CAP H80 189 2.609 2.485 2.691 - 6CAP H81 190 2.723 2.360 2.754 - 6CAP H82 191 2.576 2.415 2.843 - 6CAP H83 192 2.355 2.319 2.774 - 6CAP H84 193 2.352 2.231 2.615 - 6CAP H85 194 2.368 2.408 2.619 - 6CAP H86 195 2.524 2.069 2.689 - 6CAP H87 196 2.668 2.134 2.753 - 6CAP H88 197 2.523 2.164 2.851 - 4.34318 4.34318 4.34318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288000.0 - 197 - 1TET C1 1 2.021 2.563 1.875 - 1TET O1 2 2.107 2.504 1.812 - 1TET C2 3 1.882 2.516 1.860 - 1TET C3 4 1.845 2.419 1.758 - 1TET C4 5 1.711 2.381 1.742 - 1TET C5 6 1.612 2.429 1.831 - 1TET C6 7 1.465 2.387 1.816 - 1TET C7 8 1.390 2.349 1.928 - 1TET C8 9 1.252 2.320 1.922 - 1TET C9 10 1.189 2.323 1.790 - 1TET O2 11 1.052 2.295 1.781 - 1TET C10 12 1.024 2.158 1.769 - 1TET C11 13 1.268 2.359 1.677 - 1TET C12 14 1.403 2.383 1.689 - 1TET C13 15 1.453 2.331 2.066 - 1TET C14 16 1.396 2.399 2.176 - 1TET C15 17 1.422 2.371 2.314 - 1TET C16 18 1.512 2.268 2.338 - 1TET C17 19 1.569 2.191 2.236 - 1TET C18 20 1.538 2.227 2.101 - 1TET C19 21 1.659 2.079 2.269 - 1TET N1 22 1.740 2.035 2.153 - 1TET C20 23 1.588 1.957 2.316 - 1TET C21 24 1.650 2.523 1.929 - 1TET C22 25 1.781 2.570 1.940 - 1TET H1 26 1.919 2.372 1.693 - 1TET H2 27 1.693 2.315 1.658 - 1TET H3 28 1.191 2.312 2.011 - 1TET H4 29 0.919 2.137 1.746 - 1TET H5 30 1.053 2.113 1.864 - 1TET H6 31 1.081 2.105 1.692 - 1TET H7 32 1.219 2.387 1.584 - 1TET H8 33 1.460 2.407 1.601 - 1TET H9 34 1.325 2.474 2.143 - 1TET H10 35 1.376 2.424 2.396 - 1TET H11 36 1.534 2.242 2.441 - 1TET H12 37 1.568 2.166 2.016 - 1TET H13 38 1.725 2.115 2.348 - 1TET H14 39 1.688 2.017 2.067 - 1TET H15 40 1.542 1.968 2.415 - 1TET H16 41 1.655 1.871 2.328 - 1TET H17 42 1.513 1.927 2.242 - 1TET H18 43 1.576 2.558 2.001 - 1TET H19 44 1.794 2.646 2.017 - 2TET C23 45 1.876 2.020 2.148 - 2TET O3 46 1.949 2.027 2.248 - 2TET C24 47 1.939 2.005 2.014 - 2TET C25 48 1.883 2.067 1.898 - 2TET C26 49 1.936 2.048 1.766 - 2TET C27 50 2.057 1.967 1.753 - 2TET C28 51 2.116 1.943 1.617 - 2TET C29 52 2.251 1.962 1.586 - 2TET C30 53 2.297 1.929 1.458 - 2TET C31 54 2.205 1.877 1.360 - 2TET O4 55 2.263 1.838 1.233 - 2TET C32 56 2.175 1.780 1.135 - 2TET C33 57 2.069 1.863 1.392 - 2TET C34 58 2.030 1.897 1.521 - 2TET C35 59 2.355 2.007 1.671 - 2TET C36 60 2.472 1.931 1.692 - 2TET C37 61 2.578 1.986 1.765 - 2TET C38 62 2.572 2.114 1.821 - 2TET C39 63 2.451 2.181 1.822 - 2TET C40 64 2.341 2.125 1.747 - 2TET C41 65 2.441 2.319 1.877 - 2TET N2 66 2.321 2.330 1.952 - 2TET C42 67 2.448 2.422 1.768 - 2TET C43 68 2.114 1.921 1.873 - 2TET C44 69 2.060 1.940 2.001 - 2TET H20 70 1.788 2.119 1.897 - 2TET H21 71 1.884 2.092 1.682 - 2TET H22 72 2.400 1.923 1.429 - 2TET H23 73 2.135 1.689 1.182 - 2TET H24 74 2.230 1.760 1.042 - 2TET H25 75 2.093 1.849 1.113 - 2TET H26 76 1.996 1.822 1.323 - 2TET H27 77 1.924 1.886 1.543 - 2TET H28 78 2.484 1.831 1.654 - 2TET H29 79 2.671 1.934 1.781 - 2TET H30 80 2.666 2.153 1.859 - 2TET H31 81 2.247 2.180 1.737 - 2TET H32 82 2.529 2.339 1.939 - 2TET H33 83 2.235 2.365 1.909 - 2TET H34 84 2.369 2.407 1.693 - 2TET H35 85 2.547 2.431 1.723 - 2TET H36 86 2.426 2.522 1.808 - 2TET H37 87 2.208 1.865 1.876 - 2TET H38 88 2.118 1.904 2.086 - 3TET C45 89 2.316 2.320 2.090 - 3TET O5 90 2.420 2.311 2.154 - 3TET C46 91 2.190 2.348 2.166 - 3TET C47 92 2.062 2.333 2.113 - 3TET C48 93 1.941 2.367 2.181 - 3TET C49 94 1.958 2.422 2.312 - 3TET C50 95 1.839 2.471 2.385 - 3TET C51 96 1.803 2.425 2.514 - 3TET C52 97 1.692 2.486 2.575 - 3TET C53 98 1.623 2.591 2.512 - 3TET O6 99 1.519 2.656 2.572 - 3TET C54 100 1.437 2.600 2.677 - 3TET C55 101 1.662 2.634 2.381 - 3TET C56 102 1.761 2.567 2.316 - 3TET C57 103 1.885 2.338 2.605 - 3TET C58 104 1.928 2.389 2.729 - 3TET C59 105 1.996 2.305 2.818 - 3TET C60 106 2.008 2.169 2.785 - 3TET C61 107 1.976 2.120 2.659 - 3TET C62 108 1.918 2.209 2.564 - 3TET C63 109 2.019 1.977 2.626 - 3TET N3 110 2.111 1.977 2.521 - 3TET C64 111 1.900 1.900 2.577 - 3TET C65 112 2.085 2.437 2.369 - 3TET C66 113 2.200 2.401 2.297 - 3TET H39 114 2.044 2.306 2.010 - 3TET H40 115 1.846 2.349 2.133 - 3TET H41 116 1.665 2.471 2.679 - 3TET H42 117 1.337 2.644 2.681 - 3TET H43 118 1.481 2.617 2.776 - 3TET H44 119 1.425 2.491 2.667 - 3TET H45 120 1.600 2.708 2.334 - 3TET H46 121 1.782 2.593 2.213 - 3TET H47 122 1.906 2.492 2.755 - 3TET H48 123 2.024 2.349 2.914 - 3TET H49 124 2.041 2.104 2.866 - 3TET H50 125 1.883 2.172 2.469 - 3TET H51 126 2.057 1.921 2.712 - 3TET H52 127 2.065 1.980 2.431 - 3TET H53 128 1.805 1.913 2.631 - 3TET H54 129 1.923 1.794 2.587 - 3TET H55 130 1.870 1.921 2.474 - 3TET H56 131 2.099 2.478 2.468 - 3TET H57 132 2.295 2.414 2.348 - 4TET C67 133 2.246 1.957 2.539 - 4TET O7 134 2.287 1.930 2.655 - 4TET C68 135 2.338 1.942 2.422 - 4TET C69 136 2.306 1.987 2.290 - 4TET C70 137 2.381 1.942 2.181 - 4TET C71 138 2.492 1.857 2.192 - 4TET C72 139 2.567 1.807 2.080 - 4TET C73 140 2.705 1.823 2.044 - 4TET C74 141 2.764 1.749 1.938 - 4TET C75 142 2.695 1.656 1.870 - 4TET O8 143 2.766 1.579 1.778 - 4TET C76 144 2.702 1.497 1.684 - 4TET C77 145 2.560 1.651 1.892 - 4TET C78 146 2.495 1.726 1.990 - 4TET C79 147 2.790 1.918 2.121 - 4TET C80 148 2.922 1.882 2.145 - 4TET C81 149 3.010 1.970 2.209 - 4TET C82 150 2.963 2.099 2.248 - 4TET C83 151 2.829 2.134 2.230 - 4TET C84 152 2.744 2.042 2.157 - 4TET C85 153 2.780 2.271 2.266 - 4TET N4 154 2.649 2.276 2.335 - 4TET C86 155 2.776 2.365 2.140 - 4TET C87 156 2.531 1.832 2.321 - 4TET C88 157 2.460 1.872 2.429 - 4TET H58 158 2.222 2.054 2.272 - 4TET H59 159 2.360 1.977 2.080 - 4TET H60 160 2.867 1.760 1.907 - 4TET H61 161 2.760 1.408 1.661 - 4TET H62 162 2.689 1.566 1.600 - 4TET H63 163 2.601 1.467 1.716 - 4TET H64 164 2.494 1.577 1.849 - 4TET H65 165 2.389 1.704 2.004 - 4TET H66 166 2.966 1.789 2.110 - 4TET H67 167 3.117 1.957 2.222 - 4TET H68 168 3.036 2.157 2.303 - 4TET H69 169 2.642 2.070 2.132 - 4TET H70 170 2.851 2.316 2.337 - 4TET H71 171 2.566 2.243 2.286 - 4TET H72 172 2.732 2.463 2.157 - 4TET H73 173 2.718 2.308 2.066 - 4TET H74 174 2.876 2.385 2.102 - 4TET H75 175 2.624 1.776 2.337 - 4TET H76 176 2.485 1.838 2.529 - 5CAP C89 177 2.184 2.687 1.991 - 5CAP O9 178 2.043 2.659 1.968 - 5CAP H77 179 2.194 2.777 2.053 - 5CAP H78 180 2.240 2.709 1.900 - 5CAP H79 181 2.235 2.598 2.027 - 6CAP C90 182 2.525 2.415 2.728 - 6CAP C91 183 2.475 2.287 2.663 - 6CAP C92 184 2.321 2.289 2.676 - 6CAP C93 185 2.538 2.169 2.738 - 6CAP O10 186 2.505 2.275 2.521 - 6CAP C94 187 2.636 2.290 2.469 - 6CAP O11 188 2.739 2.297 2.539 - 6CAP H80 189 2.632 2.411 2.743 - 6CAP H81 190 2.474 2.444 2.820 - 6CAP H82 191 2.512 2.501 2.661 - 6CAP H83 192 2.285 2.196 2.630 - 6CAP H84 193 2.278 2.376 2.625 - 6CAP H85 194 2.290 2.293 2.781 - 6CAP H86 195 2.472 2.146 2.822 - 6CAP H87 196 2.542 2.082 2.671 - 6CAP H88 197 2.637 2.191 2.779 - 4.33882 4.33882 4.33882 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294000.0 - 197 - 1TET C1 1 1.962 2.558 1.872 - 1TET O1 2 2.042 2.488 1.814 - 1TET C2 3 1.819 2.518 1.855 - 1TET C3 4 1.776 2.412 1.771 - 1TET C4 5 1.644 2.364 1.778 - 1TET C5 6 1.552 2.439 1.842 - 1TET C6 7 1.408 2.397 1.839 - 1TET C7 8 1.335 2.347 1.952 - 1TET C8 9 1.199 2.321 1.943 - 1TET C9 10 1.133 2.332 1.816 - 1TET O2 11 1.004 2.297 1.816 - 1TET C10 12 0.933 2.312 1.699 - 1TET C11 13 1.208 2.372 1.705 - 1TET C12 14 1.344 2.407 1.716 - 1TET C13 15 1.402 2.333 2.081 - 1TET C14 16 1.378 2.420 2.189 - 1TET C15 17 1.446 2.399 2.310 - 1TET C16 18 1.532 2.297 2.332 - 1TET C17 19 1.561 2.213 2.223 - 1TET C18 20 1.489 2.226 2.098 - 1TET C19 21 1.661 2.101 2.240 - 1TET N1 22 1.740 2.074 2.116 - 1TET C20 23 1.600 1.974 2.284 - 1TET C21 24 1.587 2.550 1.921 - 1TET C22 25 1.722 2.585 1.931 - 1TET H1 26 1.841 2.347 1.714 - 1TET H2 27 1.604 2.284 1.717 - 1TET H3 28 1.137 2.299 2.028 - 1TET H4 29 0.979 2.259 1.614 - 1TET H5 30 0.925 2.417 1.666 - 1TET H6 31 0.834 2.270 1.717 - 1TET H7 32 1.161 2.379 1.607 - 1TET H8 33 1.397 2.444 1.629 - 1TET H9 34 1.307 2.501 2.182 - 1TET H10 35 1.422 2.464 2.393 - 1TET H11 36 1.589 2.292 2.425 - 1TET H12 37 1.502 2.154 2.018 - 1TET H13 38 1.730 2.135 2.318 - 1TET H14 39 1.702 2.111 2.028 - 1TET H15 40 1.561 1.914 2.201 - 1TET H16 41 1.520 1.982 2.356 - 1TET H17 42 1.681 1.914 2.327 - 1TET H18 43 1.510 2.602 1.975 - 1TET H19 44 1.746 2.674 1.991 - 2TET C23 45 1.872 2.023 2.112 - 2TET O3 46 1.925 2.006 2.219 - 2TET C24 47 1.939 2.002 1.983 - 2TET C25 48 1.893 2.059 1.863 - 2TET C26 49 1.953 2.030 1.740 - 2TET C27 50 2.068 1.950 1.733 - 2TET C28 51 2.126 1.918 1.602 - 2TET C29 52 2.268 1.931 1.573 - 2TET C30 53 2.318 1.881 1.450 - 2TET C31 54 2.235 1.824 1.350 - 2TET O4 55 2.274 1.789 1.225 - 2TET C32 56 2.403 1.726 1.218 - 2TET C33 57 2.097 1.818 1.380 - 2TET C34 58 2.043 1.861 1.502 - 2TET C35 59 2.371 1.988 1.659 - 2TET C36 60 2.498 1.935 1.672 - 2TET C37 61 2.595 2.005 1.743 - 2TET C38 62 2.562 2.124 1.806 - 2TET C39 63 2.438 2.177 1.788 - 2TET C40 64 2.344 2.109 1.711 - 2TET C41 65 2.400 2.304 1.861 - 2TET N2 66 2.284 2.296 1.944 - 2TET C42 67 2.352 2.411 1.760 - 2TET C43 68 2.127 1.910 1.856 - 2TET C44 69 2.067 1.942 1.975 - 2TET H20 70 1.805 2.122 1.857 - 2TET H21 71 1.905 2.077 1.654 - 2TET H22 72 2.420 1.902 1.417 - 2TET H23 73 2.406 1.661 1.130 - 2TET H24 74 2.413 1.660 1.305 - 2TET H25 75 2.484 1.800 1.218 - 2TET H26 76 2.031 1.789 1.300 - 2TET H27 77 1.936 1.860 1.514 - 2TET H28 78 2.520 1.837 1.631 - 2TET H29 79 2.692 1.960 1.767 - 2TET H30 80 2.638 2.174 1.864 - 2TET H31 81 2.245 2.153 1.701 - 2TET H32 82 2.490 2.343 1.911 - 2TET H33 83 2.207 2.354 1.910 - 2TET H34 84 2.433 2.436 1.693 - 2TET H35 85 2.310 2.502 1.804 - 2TET H36 86 2.273 2.373 1.696 - 2TET H37 87 2.219 1.854 1.860 - 2TET H38 88 2.110 1.916 2.071 - 3TET C45 89 2.298 2.290 2.082 - 3TET O5 90 2.404 2.254 2.128 - 3TET C46 91 2.187 2.329 2.173 - 3TET C47 92 2.056 2.341 2.122 - 3TET C48 93 1.947 2.377 2.199 - 3TET C49 94 1.969 2.416 2.339 - 3TET C50 95 1.862 2.475 2.423 - 3TET C51 96 1.838 2.437 2.555 - 3TET C52 97 1.736 2.503 2.625 - 3TET C53 98 1.650 2.598 2.569 - 3TET O6 99 1.549 2.660 2.641 - 3TET C54 100 1.504 2.613 2.766 - 3TET C55 101 1.677 2.640 2.435 - 3TET C56 102 1.780 2.575 2.355 - 3TET C57 103 1.903 2.325 2.629 - 3TET C58 104 1.942 2.355 2.761 - 3TET C59 105 2.014 2.264 2.836 - 3TET C60 106 2.037 2.133 2.787 - 3TET C61 107 1.989 2.095 2.658 - 3TET C62 108 1.930 2.195 2.578 - 3TET C63 109 2.020 1.955 2.613 - 3TET N3 110 2.124 1.966 2.512 - 3TET C64 111 1.902 1.875 2.558 - 3TET C65 112 2.097 2.401 2.387 - 3TET C66 113 2.201 2.349 2.311 - 3TET H39 114 2.034 2.311 2.020 - 3TET H40 115 1.845 2.379 2.160 - 3TET H41 116 1.711 2.474 2.726 - 3TET H42 117 1.567 2.649 2.848 - 3TET H43 118 1.510 2.505 2.774 - 3TET H44 119 1.398 2.636 2.775 - 3TET H45 120 1.618 2.718 2.389 - 3TET H46 121 1.791 2.604 2.252 - 3TET H47 122 1.923 2.451 2.806 - 3TET H48 123 2.054 2.301 2.930 - 3TET H49 124 2.087 2.070 2.859 - 3TET H50 125 1.904 2.178 2.475 - 3TET H51 126 2.052 1.897 2.699 - 3TET H52 127 2.091 1.989 2.419 - 3TET H53 128 1.821 1.883 2.632 - 3TET H54 129 1.916 1.768 2.546 - 3TET H55 130 1.871 1.913 2.460 - 3TET H56 131 2.128 2.433 2.485 - 3TET H57 132 2.297 2.323 2.354 - 4TET C67 133 2.256 1.940 2.528 - 4TET O7 134 2.296 1.896 2.636 - 4TET C68 135 2.349 1.929 2.410 - 4TET C69 136 2.300 1.950 2.276 - 4TET C70 137 2.386 1.922 2.166 - 4TET C71 138 2.509 1.858 2.192 - 4TET C72 139 2.588 1.802 2.085 - 4TET C73 140 2.725 1.828 2.060 - 4TET C74 141 2.793 1.749 1.969 - 4TET C75 142 2.721 1.657 1.884 - 4TET O8 143 2.794 1.600 1.783 - 4TET C76 144 2.732 1.508 1.693 - 4TET C77 145 2.589 1.626 1.911 - 4TET C78 146 2.527 1.694 2.014 - 4TET C79 147 2.803 1.928 2.138 - 4TET C80 148 2.938 1.912 2.177 - 4TET C81 149 3.010 2.006 2.247 - 4TET C82 150 2.951 2.133 2.266 - 4TET C83 151 2.815 2.161 2.220 - 4TET C84 152 2.744 2.052 2.161 - 4TET C85 153 2.756 2.296 2.241 - 4TET N4 154 2.635 2.292 2.310 - 4TET C86 155 2.728 2.362 2.100 - 4TET C87 156 2.551 1.830 2.324 - 4TET C88 157 2.475 1.870 2.434 - 4TET H58 158 2.199 1.986 2.256 - 4TET H59 159 2.351 1.943 2.065 - 4TET H60 160 2.900 1.756 1.951 - 4TET H61 161 2.809 1.453 1.637 - 4TET H62 162 2.662 1.562 1.628 - 4TET H63 163 2.684 1.428 1.750 - 4TET H64 164 2.527 1.558 1.854 - 4TET H65 165 2.427 1.674 2.050 - 4TET H66 166 2.996 1.824 2.152 - 4TET H67 167 3.115 1.995 2.274 - 4TET H68 168 3.010 2.214 2.304 - 4TET H69 169 2.639 2.067 2.140 - 4TET H70 170 2.823 2.363 2.296 - 4TET H71 171 2.553 2.265 2.257 - 4TET H72 172 2.658 2.304 2.040 - 4TET H73 173 2.819 2.373 2.041 - 4TET H74 174 2.685 2.461 2.118 - 4TET H75 175 2.646 1.779 2.342 - 4TET H76 176 2.509 1.852 2.535 - 5CAP C89 177 2.133 2.692 1.966 - 5CAP O9 178 1.990 2.663 1.951 - 5CAP H77 179 2.151 2.780 2.029 - 5CAP H78 180 2.183 2.712 1.871 - 5CAP H79 181 2.187 2.609 2.010 - 6CAP C90 182 2.545 2.409 2.735 - 6CAP C91 183 2.484 2.293 2.646 - 6CAP C92 184 2.334 2.306 2.663 - 6CAP C93 185 2.523 2.145 2.686 - 6CAP O10 186 2.500 2.310 2.500 - 6CAP C94 187 2.625 2.295 2.448 - 6CAP O11 188 2.724 2.281 2.516 - 6CAP H80 189 2.524 2.401 2.842 - 6CAP H81 190 2.511 2.504 2.690 - 6CAP H82 191 2.654 2.417 2.733 - 6CAP H83 192 2.285 2.230 2.600 - 6CAP H84 193 2.297 2.404 2.634 - 6CAP H85 194 2.310 2.290 2.769 - 6CAP H86 195 2.625 2.154 2.724 - 6CAP H87 196 2.462 2.096 2.762 - 6CAP H88 197 2.537 2.079 2.599 - 4.32826 4.32826 4.32826 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 0.0 - 197 - 1TET C1 1 1.936 2.313 1.691 - 1TET O1 2 2.029 2.316 1.769 - 1TET C2 3 1.798 2.338 1.755 - 1TET C3 4 1.680 2.303 1.686 - 1TET C4 5 1.554 2.329 1.741 - 1TET C5 6 1.541 2.384 1.866 - 1TET C6 7 1.412 2.428 1.926 - 1TET C7 8 1.362 2.393 2.060 - 1TET C8 9 1.229 2.435 2.096 - 1TET C9 10 1.152 2.514 2.010 - 1TET O2 11 1.033 2.548 2.065 - 1TET C10 12 0.954 2.646 1.999 - 1TET C11 13 1.204 2.545 1.884 - 1TET C12 14 1.329 2.507 1.843 - 1TET C13 15 1.437 2.310 2.154 - 1TET C14 16 1.440 2.356 2.284 - 1TET C15 17 1.515 2.288 2.380 - 1TET C16 18 1.585 2.168 2.340 - 1TET C17 19 1.581 2.127 2.209 - 1TET C18 20 1.505 2.199 2.116 - 1TET C19 21 1.650 1.999 2.178 - 1TET N1 22 1.740 2.009 2.066 - 1TET C20 23 1.551 1.885 2.144 - 1TET C21 24 1.657 2.415 1.937 - 1TET C22 25 1.785 2.392 1.886 - 1TET H1 26 1.683 2.260 1.587 - 1TET H2 27 1.468 2.319 1.674 - 1TET H3 28 1.175 2.413 2.188 - 1TET H4 29 1.006 2.740 1.976 - 1TET H5 30 0.865 2.668 2.060 - 1TET H6 31 0.916 2.598 1.909 - 1TET H7 32 1.146 2.604 1.814 - 1TET H8 33 1.364 2.530 1.744 - 1TET H9 34 1.379 2.441 2.314 - 1TET H10 35 1.521 2.327 2.481 - 1TET H11 36 1.631 2.105 2.415 - 1TET H12 37 1.497 2.162 2.013 - 1TET H13 38 1.701 1.962 2.268 - 1TET H14 39 1.702 2.013 1.971 - 1TET H15 40 1.468 1.879 2.214 - 1TET H16 41 1.610 1.792 2.141 - 1TET H17 42 1.510 1.907 2.045 - 1TET H18 43 1.645 2.463 2.034 - 1TET H19 44 1.878 2.430 1.927 - 2TET C23 45 1.873 1.967 2.070 - 2TET O3 46 1.926 1.950 2.178 - 2TET C24 47 1.951 1.954 1.945 - 2TET C25 48 1.900 1.992 1.817 - 2TET C26 49 1.970 1.972 1.698 - 2TET C27 50 2.098 1.927 1.702 - 2TET C28 51 2.165 1.901 1.569 - 2TET C29 52 2.302 1.931 1.540 - 2TET C30 53 2.351 1.897 1.413 - 2TET C31 54 2.273 1.834 1.316 - 2TET O4 55 2.334 1.806 1.199 - 2TET C32 56 2.267 1.717 1.107 - 2TET C33 57 2.142 1.802 1.344 - 2TET C34 58 2.091 1.846 1.468 - 2TET C35 59 2.395 2.005 1.631 - 2TET C36 60 2.525 1.958 1.646 - 2TET C37 61 2.609 2.024 1.740 - 2TET C38 62 2.564 2.133 1.805 - 2TET C39 63 2.436 2.180 1.796 - 2TET C40 64 2.347 2.118 1.710 - 2TET C41 65 2.396 2.301 1.874 - 2TET N2 66 2.280 2.291 1.959 - 2TET C42 67 2.375 2.420 1.775 - 2TET C43 68 2.157 1.898 1.827 - 2TET C44 69 2.087 1.919 1.945 - 2TET H20 70 1.796 2.024 1.813 - 2TET H21 71 1.928 2.001 1.603 - 2TET H22 72 2.453 1.922 1.386 - 2TET H23 73 2.231 1.629 1.160 - 2TET H24 74 2.338 1.684 1.031 - 2TET H25 75 2.179 1.761 1.057 - 2TET H26 76 2.078 1.750 1.273 - 2TET H27 77 1.985 1.830 1.489 - 2TET H28 78 2.572 1.874 1.595 - 2TET H29 79 2.708 1.982 1.756 - 2TET H30 80 2.631 2.176 1.880 - 2TET H31 81 2.248 2.161 1.700 - 2TET H32 82 2.485 2.331 1.932 - 2TET H33 83 2.190 2.303 1.915 - 2TET H34 84 2.446 2.414 1.692 - 2TET H35 85 2.387 2.514 1.831 - 2TET H36 86 2.271 2.416 1.742 - 2TET H37 87 2.262 1.873 1.834 - 2TET H38 88 2.139 1.899 2.038 - 3TET C45 89 2.286 2.293 2.099 - 3TET O5 90 2.396 2.271 2.156 - 3TET C46 91 2.165 2.321 2.178 - 3TET C47 92 2.038 2.288 2.131 - 3TET C48 93 1.923 2.332 2.211 - 3TET C49 94 1.942 2.407 2.326 - 3TET C50 95 1.829 2.464 2.393 - 3TET C51 96 1.807 2.445 2.531 - 3TET C52 97 1.700 2.514 2.590 - 3TET C53 98 1.626 2.606 2.525 - 3TET O6 99 1.525 2.667 2.599 - 3TET C54 100 1.418 2.745 2.529 - 3TET C55 101 1.652 2.632 2.389 - 3TET C56 102 1.750 2.558 2.321 - 3TET C57 103 1.880 2.348 2.615 - 3TET C58 104 1.927 2.390 2.747 - 3TET C59 105 1.999 2.294 2.825 - 3TET C60 106 2.021 2.162 2.783 - 3TET C61 107 1.971 2.125 2.651 - 3TET C62 108 1.902 2.218 2.572 - 3TET C63 109 2.006 1.990 2.598 - 3TET N3 110 2.118 1.994 2.498 - 3TET C64 111 1.882 1.923 2.539 - 3TET C65 112 2.076 2.428 2.373 - 3TET C66 113 2.185 2.381 2.299 - 3TET H39 114 2.019 2.230 2.041 - 3TET H40 115 1.826 2.317 2.164 - 3TET H41 116 1.674 2.485 2.692 - 3TET H42 117 1.459 2.841 2.496 - 3TET H43 118 1.335 2.781 2.590 - 3TET H44 119 1.379 2.692 2.441 - 3TET H45 120 1.591 2.699 2.329 - 3TET H46 121 1.773 2.587 2.219 - 3TET H47 122 1.907 2.492 2.778 - 3TET H48 123 2.048 2.315 2.918 - 3TET H49 124 2.083 2.094 2.840 - 3TET H50 125 1.888 2.192 2.468 - 3TET H51 126 2.029 1.925 2.684 - 3TET H52 127 2.099 2.022 2.402 - 3TET H53 128 1.801 1.911 2.612 - 3TET H54 129 1.919 1.827 2.501 - 3TET H55 130 1.848 1.987 2.457 - 3TET H56 131 2.092 2.470 2.472 - 3TET H57 132 2.284 2.399 2.337 - 4TET C67 133 2.242 1.953 2.526 - 4TET O7 134 2.264 1.916 2.639 - 4TET C68 135 2.334 1.941 2.415 - 4TET C69 136 2.303 1.977 2.284 - 4TET C70 137 2.396 1.954 2.176 - 4TET C71 138 2.517 1.898 2.205 - 4TET C72 139 2.615 1.854 2.103 - 4TET C73 140 2.748 1.900 2.093 - 4TET C74 141 2.833 1.851 1.997 - 4TET C75 142 2.793 1.759 1.902 - 4TET O8 143 2.885 1.730 1.799 - 4TET C76 144 2.847 1.663 1.675 - 4TET C77 145 2.659 1.718 1.904 - 4TET C78 146 2.574 1.759 2.005 - 4TET C79 147 2.799 1.993 2.192 - 4TET C80 148 2.930 1.977 2.243 - 4TET C81 149 2.983 2.067 2.332 - 4TET C82 150 2.906 2.177 2.379 - 4TET C83 151 2.779 2.198 2.328 - 4TET C84 152 2.736 2.111 2.229 - 4TET C85 153 2.697 2.319 2.361 - 4TET N4 154 2.558 2.286 2.393 - 4TET C86 155 2.694 2.428 2.243 - 4TET C87 156 2.556 1.876 2.337 - 4TET C88 157 2.462 1.892 2.436 - 4TET H58 158 2.212 2.024 2.248 - 4TET H59 159 2.370 1.980 2.074 - 4TET H60 160 2.935 1.884 1.985 - 4TET H61 161 2.832 1.556 1.692 - 4TET H62 162 2.928 1.671 1.601 - 4TET H63 163 2.763 1.720 1.634 - 4TET H64 164 2.614 1.644 1.839 - 4TET H65 165 2.473 1.720 1.999 - 4TET H66 166 2.992 1.891 2.221 - 4TET H67 167 3.082 2.052 2.374 - 4TET H68 168 2.949 2.243 2.454 - 4TET H69 169 2.639 2.131 2.186 - 4TET H70 170 2.743 2.364 2.449 - 4TET H71 171 2.495 2.248 2.323 - 4TET H72 172 2.789 2.458 2.198 - 4TET H73 173 2.652 2.521 2.281 - 4TET H74 174 2.640 2.377 2.163 - 4TET H75 175 2.658 1.852 2.365 - 4TET H76 176 2.497 1.872 2.538 - 5CAP C89 177 2.074 2.264 1.509 - 5CAP O9 178 1.943 2.289 1.555 - 5CAP H77 179 2.116 2.175 1.558 - 5CAP H78 180 2.152 2.339 1.529 - 5CAP H79 181 2.066 2.248 1.401 - 6CAP C90 182 2.679 2.287 2.837 - 6CAP C91 183 2.561 2.250 2.749 - 6CAP C92 184 2.431 2.301 2.814 - 6CAP C93 185 2.547 2.092 2.735 - 6CAP O10 186 2.588 2.313 2.626 - 6CAP C94 187 2.503 2.281 2.521 - 6CAP O11 188 2.385 2.265 2.527 - 6CAP H80 189 2.661 2.267 2.942 - 6CAP H81 190 2.713 2.390 2.821 - 6CAP H82 191 2.765 2.229 2.801 - 6CAP H83 192 2.432 2.275 2.920 - 6CAP H84 193 2.340 2.257 2.772 - 6CAP H85 194 2.422 2.410 2.812 - 6CAP H86 195 2.534 2.037 2.828 - 6CAP H87 196 2.454 2.068 2.681 - 6CAP H88 197 2.625 2.046 2.674 - 4.30900 4.30900 4.30900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2000.0 - 197 - 1TET C1 1 1.797 2.470 1.696 - 1TET O1 2 1.862 2.555 1.759 - 1TET C2 3 1.675 2.418 1.754 - 1TET C3 4 1.619 2.303 1.699 - 1TET C4 5 1.492 2.267 1.745 - 1TET C5 6 1.423 2.327 1.849 - 1TET C6 7 1.290 2.270 1.900 - 1TET C7 8 1.254 2.252 2.035 - 1TET C8 9 1.125 2.211 2.064 - 1TET C9 10 1.030 2.182 1.969 - 1TET O2 11 0.913 2.126 2.010 - 1TET C10 12 0.788 2.193 1.984 - 1TET C11 13 1.069 2.201 1.837 - 1TET C12 14 1.195 2.248 1.802 - 1TET C13 15 1.344 2.266 2.146 - 1TET C14 16 1.308 2.341 2.261 - 1TET C15 17 1.405 2.343 2.364 - 1TET C16 18 1.526 2.273 2.355 - 1TET C17 19 1.558 2.198 2.241 - 1TET C18 20 1.468 2.200 2.134 - 1TET C19 21 1.684 2.110 2.251 - 1TET N1 22 1.759 2.096 2.126 - 1TET C20 23 1.639 1.971 2.287 - 1TET C21 24 1.492 2.432 1.915 - 1TET C22 25 1.617 2.476 1.866 - 1TET H1 26 1.659 2.249 1.614 - 1TET H2 27 1.457 2.178 1.694 - 1TET H3 28 1.099 2.203 2.168 - 1TET H4 29 0.763 2.235 2.082 - 1TET H5 30 0.704 2.127 1.966 - 1TET H6 31 0.805 2.270 1.909 - 1TET H7 32 0.998 2.169 1.762 - 1TET H8 33 1.221 2.260 1.697 - 1TET H9 34 1.214 2.396 2.273 - 1TET H10 35 1.384 2.396 2.457 - 1TET H11 36 1.589 2.285 2.442 - 1TET H12 37 1.493 2.152 2.040 - 1TET H13 38 1.760 2.144 2.322 - 1TET H14 39 1.709 2.064 2.042 - 1TET H15 40 1.584 1.921 2.206 - 1TET H16 41 1.561 1.977 2.363 - 1TET H17 42 1.721 1.907 2.315 - 1TET H18 43 1.443 2.487 1.994 - 1TET H19 44 1.659 2.560 1.920 - 2TET C23 45 1.895 2.070 2.113 - 2TET O3 46 1.954 2.042 2.216 - 2TET C24 47 1.950 2.065 1.972 - 2TET C25 48 1.892 2.140 1.869 - 2TET C26 49 1.951 2.144 1.747 - 2TET C27 50 2.066 2.073 1.716 - 2TET C28 51 2.124 2.070 1.583 - 2TET C29 52 2.265 2.054 1.547 - 2TET C30 53 2.306 2.049 1.416 - 2TET C31 54 2.211 2.054 1.308 - 2TET O4 55 2.257 2.042 1.184 - 2TET C32 56 2.180 2.082 1.073 - 2TET C33 57 2.076 2.071 1.345 - 2TET C34 58 2.033 2.074 1.479 - 2TET C35 59 2.372 2.042 1.649 - 2TET C36 60 2.453 1.922 1.654 - 2TET C37 61 2.552 1.908 1.752 - 2TET C38 62 2.576 2.014 1.838 - 2TET C39 63 2.511 2.139 1.826 - 2TET C40 64 2.402 2.148 1.733 - 2TET C41 65 2.537 2.241 1.933 - 2TET N2 66 2.412 2.291 1.989 - 2TET C42 67 2.607 2.362 1.884 - 2TET C43 68 2.128 2.002 1.826 - 2TET C44 69 2.068 1.990 1.950 - 2TET H20 70 1.797 2.188 1.888 - 2TET H21 71 1.909 2.211 1.672 - 2TET H22 72 2.410 2.031 1.392 - 2TET H23 73 2.094 2.015 1.062 - 2TET H24 74 2.221 2.080 0.972 - 2TET H25 75 2.136 2.181 1.090 - 2TET H26 76 2.003 2.074 1.265 - 2TET H27 77 1.926 2.063 1.500 - 2TET H28 78 2.438 1.838 1.587 - 2TET H29 79 2.602 1.813 1.763 - 2TET H30 80 2.644 2.004 1.921 - 2TET H31 81 2.345 2.241 1.729 - 2TET H32 82 2.596 2.196 2.014 - 2TET H33 83 2.332 2.267 1.929 - 2TET H34 84 2.683 2.334 1.810 - 2TET H35 85 2.660 2.407 1.968 - 2TET H36 86 2.543 2.440 1.840 - 2TET H37 87 2.219 1.944 1.816 - 2TET H38 88 2.114 1.928 2.026 - 3TET C45 89 2.395 2.340 2.117 - 3TET O5 90 2.495 2.360 2.188 - 3TET C46 91 2.257 2.378 2.160 - 3TET C47 92 2.144 2.371 2.074 - 3TET C48 93 2.019 2.417 2.111 - 3TET C49 94 1.999 2.470 2.242 - 3TET C50 95 1.864 2.511 2.283 - 3TET C51 96 1.818 2.502 2.416 - 3TET C52 97 1.689 2.556 2.444 - 3TET C53 98 1.609 2.607 2.342 - 3TET O6 99 1.495 2.664 2.390 - 3TET C54 100 1.412 2.735 2.299 - 3TET C55 101 1.653 2.613 2.215 - 3TET C56 102 1.785 2.567 2.187 - 3TET C57 103 1.886 2.435 2.525 - 3TET C58 104 1.900 2.501 2.645 - 3TET C59 105 1.960 2.437 2.754 - 3TET C60 106 1.994 2.306 2.748 - 3TET C61 107 1.976 2.239 2.620 - 3TET C62 108 1.922 2.304 2.514 - 3TET C63 109 2.019 2.092 2.602 - 3TET N3 110 2.128 2.078 2.511 - 3TET C64 111 1.908 1.991 2.570 - 3TET C65 112 2.113 2.488 2.321 - 3TET C66 113 2.236 2.438 2.286 - 3TET H39 114 2.159 2.330 1.975 - 3TET H40 115 1.933 2.409 2.044 - 3TET H41 116 1.657 2.550 2.548 - 3TET H42 117 1.313 2.756 2.339 - 3TET H43 118 1.402 2.681 2.205 - 3TET H44 119 1.453 2.835 2.279 - 3TET H45 120 1.602 2.664 2.133 - 3TET H46 121 1.814 2.592 2.085 - 3TET H47 122 1.862 2.602 2.643 - 3TET H48 123 1.967 2.493 2.848 - 3TET H49 124 2.040 2.259 2.834 - 3TET H50 125 1.905 2.247 2.423 - 3TET H51 126 2.056 2.070 2.703 - 3TET H52 127 2.107 2.115 2.419 - 3TET H53 128 1.941 1.888 2.589 - 3TET H54 129 1.877 2.003 2.465 - 3TET H55 130 1.832 2.003 2.647 - 3TET H56 131 2.115 2.539 2.417 - 3TET H57 132 2.322 2.461 2.349 - 4TET C67 133 2.237 2.000 2.543 - 4TET O7 134 2.237 1.951 2.656 - 4TET C68 135 2.321 1.953 2.430 - 4TET C69 136 2.306 1.996 2.300 - 4TET C70 137 2.391 1.956 2.194 - 4TET C71 138 2.488 1.858 2.218 - 4TET C72 139 2.570 1.801 2.117 - 4TET C73 140 2.712 1.788 2.130 - 4TET C74 141 2.782 1.701 2.044 - 4TET C75 142 2.712 1.613 1.951 - 4TET O8 143 2.773 1.535 1.861 - 4TET C76 144 2.914 1.495 1.869 - 4TET C77 145 2.577 1.624 1.944 - 4TET C78 146 2.511 1.721 2.021 - 4TET C79 147 2.791 1.874 2.230 - 4TET C80 148 2.890 1.815 2.309 - 4TET C81 149 2.968 1.891 2.397 - 4TET C82 150 2.954 2.027 2.410 - 4TET C83 151 2.857 2.092 2.335 - 4TET C84 152 2.778 2.013 2.247 - 4TET C85 153 2.831 2.241 2.351 - 4TET N4 154 2.692 2.267 2.393 - 4TET C86 155 2.883 2.311 2.229 - 4TET C87 156 2.500 1.808 2.353 - 4TET C88 157 2.416 1.851 2.451 - 4TET H58 158 2.226 2.068 2.278 - 4TET H59 159 2.371 1.993 2.094 - 4TET H60 160 2.890 1.700 2.041 - 4TET H61 161 2.926 1.411 1.798 - 4TET H62 162 2.936 1.453 1.968 - 4TET H63 163 2.982 1.576 1.847 - 4TET H64 164 2.520 1.562 1.875 - 4TET H65 165 2.403 1.731 2.015 - 4TET H66 166 2.900 1.707 2.302 - 4TET H67 167 3.030 1.836 2.467 - 4TET H68 168 3.021 2.081 2.476 - 4TET H69 169 2.705 2.061 2.182 - 4TET H70 170 2.904 2.276 2.425 - 4TET H71 171 2.623 2.294 2.324 - 4TET H72 172 2.857 2.417 2.230 - 4TET H73 173 2.841 2.266 2.138 - 4TET H74 174 2.991 2.301 2.224 - 4TET H75 175 2.582 1.740 2.370 - 4TET H76 176 2.441 1.812 2.549 - 5CAP C89 177 1.956 2.452 1.530 - 5CAP O9 178 1.828 2.427 1.575 - 5CAP H77 179 2.026 2.444 1.614 - 5CAP H78 180 1.969 2.544 1.471 - 5CAP H79 181 1.987 2.375 1.459 - 6CAP C90 182 2.818 2.128 2.822 - 6CAP C91 183 2.701 2.185 2.747 - 6CAP C92 184 2.640 2.299 2.828 - 6CAP C93 185 2.591 2.077 2.744 - 6CAP O10 186 2.749 2.221 2.614 - 6CAP C94 187 2.654 2.265 2.523 - 6CAP O11 188 2.538 2.298 2.543 - 6CAP H80 189 2.855 2.036 2.775 - 6CAP H81 190 2.783 2.094 2.920 - 6CAP H82 191 2.891 2.208 2.837 - 6CAP H83 192 2.631 2.278 2.935 - 6CAP H84 193 2.541 2.327 2.789 - 6CAP H85 194 2.703 2.388 2.818 - 6CAP H86 195 2.589 2.008 2.829 - 6CAP H87 196 2.488 2.115 2.741 - 6CAP H88 197 2.597 2.013 2.655 - 4.33548 4.33548 4.33548 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4000.0 - 197 - 1TET C1 1 1.994 2.410 1.735 - 1TET O1 2 2.078 2.412 1.824 - 1TET C2 3 1.854 2.400 1.780 - 1TET C3 4 1.756 2.355 1.695 - 1TET C4 5 1.626 2.332 1.738 - 1TET C5 6 1.587 2.362 1.871 - 1TET C6 7 1.443 2.354 1.913 - 1TET C7 8 1.392 2.295 2.030 - 1TET C8 9 1.251 2.299 2.064 - 1TET C9 10 1.159 2.343 1.965 - 1TET O2 11 1.023 2.368 1.972 - 1TET C10 12 0.954 2.315 2.088 - 1TET C11 13 1.206 2.387 1.843 - 1TET C12 14 1.345 2.395 1.818 - 1TET C13 15 1.471 2.242 2.140 - 1TET C14 16 1.466 2.292 2.273 - 1TET C15 17 1.544 2.235 2.373 - 1TET C16 18 1.622 2.123 2.346 - 1TET C17 19 1.630 2.071 2.214 - 1TET C18 20 1.553 2.135 2.119 - 1TET C19 21 1.716 1.950 2.184 - 1TET N1 22 1.788 1.981 2.061 - 1TET C20 23 1.618 1.832 2.153 - 1TET C21 24 1.677 2.408 1.956 - 1TET C22 25 1.811 2.430 1.911 - 1TET H1 26 1.774 2.324 1.593 - 1TET H2 27 1.553 2.300 1.665 - 1TET H3 28 1.211 2.258 2.157 - 1TET H4 29 0.993 2.373 2.172 - 1TET H5 30 0.967 2.208 2.104 - 1TET H6 31 0.845 2.327 2.083 - 1TET H7 32 1.131 2.412 1.768 - 1TET H8 33 1.377 2.430 1.720 - 1TET H9 34 1.402 2.378 2.294 - 1TET H10 35 1.548 2.278 2.472 - 1TET H11 36 1.677 2.076 2.427 - 1TET H12 37 1.567 2.110 2.016 - 1TET H13 38 1.779 1.927 2.270 - 1TET H14 39 1.742 2.009 1.975 - 1TET H15 40 1.556 1.817 2.243 - 1TET H16 41 1.664 1.737 2.124 - 1TET H17 42 1.549 1.856 2.071 - 1TET H18 43 1.648 2.437 2.057 - 1TET H19 44 1.886 2.461 1.982 - 2TET C23 45 1.912 1.931 2.032 - 2TET O3 46 1.985 1.875 2.111 - 2TET C24 47 1.964 1.942 1.895 - 2TET C25 48 1.902 2.042 1.811 - 2TET C26 49 1.947 2.062 1.676 - 2TET C27 50 2.058 1.989 1.629 - 2TET C28 51 2.113 2.014 1.493 - 2TET C29 52 2.248 2.024 1.460 - 2TET C30 53 2.285 2.054 1.332 - 2TET C31 54 2.199 2.078 1.226 - 2TET O4 55 2.257 2.102 1.103 - 2TET C32 56 2.184 2.125 0.985 - 2TET C33 57 2.064 2.072 1.257 - 2TET C34 58 2.020 2.040 1.384 - 2TET C35 59 2.351 2.002 1.571 - 2TET C36 60 2.451 1.909 1.556 - 2TET C37 61 2.539 1.887 1.659 - 2TET C38 62 2.529 1.951 1.781 - 2TET C39 63 2.435 2.056 1.795 - 2TET C40 64 2.343 2.072 1.687 - 2TET C41 65 2.449 2.158 1.909 - 2TET N2 66 2.322 2.179 1.983 - 2TET C42 67 2.502 2.294 1.859 - 2TET C43 68 2.110 1.889 1.714 - 2TET C44 69 2.068 1.866 1.841 - 2TET H20 70 1.812 2.093 1.844 - 2TET H21 71 1.912 2.145 1.618 - 2TET H22 72 2.392 2.057 1.316 - 2TET H23 73 2.126 2.034 0.963 - 2TET H24 74 2.250 2.146 0.901 - 2TET H25 75 2.119 2.213 0.988 - 2TET H26 76 1.987 2.100 1.186 - 2TET H27 77 1.915 2.034 1.412 - 2TET H28 78 2.465 1.856 1.462 - 2TET H29 79 2.622 1.818 1.643 - 2TET H30 80 2.600 1.938 1.861 - 2TET H31 81 2.274 2.155 1.695 - 2TET H32 82 2.527 2.109 1.967 - 2TET H33 83 2.237 2.203 1.933 - 2TET H34 84 2.591 2.277 1.796 - 2TET H35 85 2.532 2.353 1.946 - 2TET H36 86 2.429 2.352 1.802 - 2TET H37 87 2.196 1.830 1.680 - 2TET H38 88 2.122 1.797 1.905 - 3TET C45 89 2.318 2.212 2.117 - 3TET O5 90 2.429 2.209 2.177 - 3TET C46 91 2.200 2.272 2.184 - 3TET C47 92 2.074 2.254 2.136 - 3TET C48 93 1.964 2.315 2.204 - 3TET C49 94 1.984 2.398 2.317 - 3TET C50 95 1.870 2.463 2.376 - 3TET C51 96 1.836 2.477 2.512 - 3TET C52 97 1.734 2.554 2.561 - 3TET C53 98 1.654 2.629 2.468 - 3TET O6 99 1.554 2.701 2.521 - 3TET C54 100 1.453 2.757 2.434 - 3TET C55 101 1.687 2.623 2.334 - 3TET C56 102 1.787 2.537 2.285 - 3TET C57 103 1.914 2.410 2.613 - 3TET C58 104 1.972 2.482 2.719 - 3TET C59 105 2.037 2.422 2.821 - 3TET C60 106 2.062 2.282 2.811 - 3TET C61 107 2.017 2.208 2.699 - 3TET C62 108 1.941 2.273 2.603 - 3TET C63 109 2.049 2.059 2.690 - 3TET N3 110 2.127 2.025 2.576 - 3TET C64 111 1.917 1.980 2.677 - 3TET C65 112 2.112 2.414 2.364 - 3TET C66 113 2.219 2.354 2.300 - 3TET H39 114 2.055 2.196 2.046 - 3TET H40 115 1.864 2.295 2.167 - 3TET H41 116 1.710 2.545 2.666 - 3TET H42 117 1.507 2.816 2.360 - 3TET H43 118 1.393 2.828 2.492 - 3TET H44 119 1.392 2.675 2.398 - 3TET H45 120 1.643 2.695 2.265 - 3TET H46 121 1.802 2.526 2.178 - 3TET H47 122 1.947 2.589 2.727 - 3TET H48 123 2.074 2.484 2.901 - 3TET H49 124 2.120 2.236 2.891 - 3TET H50 125 1.896 2.211 2.525 - 3TET H51 126 2.098 2.028 2.783 - 3TET H52 127 2.123 2.087 2.494 - 3TET H53 128 1.861 2.008 2.587 - 3TET H54 129 1.846 1.996 2.758 - 3TET H55 130 1.949 1.876 2.678 - 3TET H56 131 2.129 2.477 2.450 - 3TET H57 132 2.314 2.374 2.349 - 4TET C67 133 2.223 1.925 2.582 - 4TET O7 134 2.238 1.859 2.682 - 4TET C68 135 2.310 1.891 2.466 - 4TET C69 136 2.256 1.921 2.340 - 4TET C70 137 2.338 1.888 2.230 - 4TET C71 138 2.459 1.818 2.244 - 4TET C72 139 2.546 1.788 2.128 - 4TET C73 140 2.684 1.811 2.133 - 4TET C74 141 2.773 1.765 2.029 - 4TET C75 142 2.720 1.690 1.925 - 4TET O8 143 2.808 1.640 1.830 - 4TET C76 144 2.775 1.530 1.745 - 4TET C77 145 2.583 1.669 1.919 - 4TET C78 146 2.495 1.711 2.022 - 4TET C79 147 2.748 1.895 2.235 - 4TET C80 148 2.867 1.847 2.297 - 4TET C81 149 2.930 1.930 2.392 - 4TET C82 150 2.879 2.049 2.434 - 4TET C83 151 2.764 2.094 2.372 - 4TET C84 152 2.707 2.023 2.269 - 4TET C85 153 2.704 2.225 2.412 - 4TET N4 154 2.569 2.205 2.442 - 4TET C86 155 2.724 2.338 2.306 - 4TET C87 156 2.504 1.794 2.372 - 4TET C88 157 2.438 1.835 2.483 - 4TET H58 158 2.163 1.974 2.325 - 4TET H59 159 2.317 1.925 2.130 - 4TET H60 160 2.880 1.781 2.029 - 4TET H61 161 2.862 1.499 1.685 - 4TET H62 162 2.700 1.566 1.674 - 4TET H63 163 2.744 1.446 1.807 - 4TET H64 164 2.540 1.614 1.836 - 4TET H65 165 2.389 1.689 2.018 - 4TET H66 166 2.909 1.753 2.263 - 4TET H67 167 3.016 1.898 2.450 - 4TET H68 168 2.939 2.113 2.499 - 4TET H69 169 2.616 2.055 2.220 - 4TET H70 170 2.755 2.247 2.507 - 4TET H71 171 2.519 2.118 2.424 - 4TET H72 172 2.677 2.312 2.210 - 4TET H73 173 2.830 2.346 2.282 - 4TET H74 174 2.688 2.435 2.342 - 4TET H75 175 2.601 1.747 2.377 - 4TET H76 176 2.479 1.809 2.580 - 5CAP C89 177 2.142 2.393 1.547 - 5CAP O9 178 2.010 2.384 1.602 - 5CAP H77 179 2.142 2.421 1.442 - 5CAP H78 180 2.194 2.297 1.556 - 5CAP H79 181 2.199 2.474 1.595 - 6CAP C90 182 2.463 2.394 2.824 - 6CAP C91 183 2.496 2.465 2.692 - 6CAP C92 184 2.594 2.572 2.723 - 6CAP C93 185 2.371 2.516 2.629 - 6CAP O10 186 2.572 2.380 2.606 - 6CAP C94 187 2.515 2.273 2.548 - 6CAP O11 188 2.412 2.217 2.578 - 6CAP H80 189 2.554 2.355 2.872 - 6CAP H81 190 2.389 2.315 2.811 - 6CAP H82 191 2.427 2.468 2.896 - 6CAP H83 192 2.628 2.608 2.626 - 6CAP H84 193 2.683 2.536 2.775 - 6CAP H85 194 2.546 2.651 2.781 - 6CAP H86 195 2.301 2.435 2.607 - 6CAP H87 196 2.317 2.586 2.693 - 6CAP H88 197 2.389 2.572 2.536 - 4.32541 4.32541 4.32541 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6000.0 - 197 - 1TET C1 1 1.854 2.523 1.618 - 1TET O1 2 1.917 2.603 1.686 - 1TET C2 3 1.703 2.516 1.644 - 1TET C3 4 1.614 2.438 1.570 - 1TET C4 5 1.478 2.421 1.600 - 1TET C5 6 1.422 2.495 1.703 - 1TET C6 7 1.277 2.490 1.728 - 1TET C7 8 1.223 2.470 1.851 - 1TET C8 9 1.086 2.464 1.870 - 1TET C9 10 0.996 2.501 1.770 - 1TET O2 11 0.863 2.481 1.801 - 1TET C10 12 0.772 2.461 1.697 - 1TET C11 13 1.050 2.526 1.642 - 1TET C12 14 1.189 2.530 1.616 - 1TET C13 15 1.304 2.440 1.970 - 1TET C14 16 1.283 2.518 2.085 - 1TET C15 17 1.356 2.491 2.202 - 1TET C16 18 1.441 2.381 2.205 - 1TET C17 19 1.458 2.296 2.092 - 1TET C18 20 1.386 2.329 1.977 - 1TET C19 21 1.539 2.171 2.107 - 1TET N1 22 1.653 2.177 2.017 - 1TET C20 23 1.447 2.053 2.081 - 1TET C21 24 1.506 2.576 1.778 - 1TET C22 25 1.642 2.592 1.750 - 1TET H1 26 1.658 2.373 1.496 - 1TET H2 27 1.412 2.362 1.537 - 1TET H3 28 1.039 2.445 1.966 - 1TET H4 29 0.676 2.441 1.744 - 1TET H5 30 0.800 2.376 1.633 - 1TET H6 31 0.761 2.557 1.645 - 1TET H7 32 0.987 2.548 1.556 - 1TET H8 33 1.231 2.547 1.518 - 1TET H9 34 1.217 2.603 2.094 - 1TET H10 35 1.342 2.553 2.291 - 1TET H11 36 1.478 2.352 2.303 - 1TET H12 37 1.417 2.269 1.891 - 1TET H13 38 1.585 2.170 2.207 - 1TET H14 39 1.650 2.236 1.935 - 1TET H15 40 1.490 1.952 2.084 - 1TET H16 41 1.417 2.074 1.978 - 1TET H17 42 1.362 2.052 2.150 - 1TET H18 43 1.467 2.631 1.863 - 1TET H19 44 1.694 2.654 1.822 - 2TET C23 45 1.756 2.082 2.022 - 2TET O3 46 1.776 2.007 2.119 - 2TET C24 47 1.841 2.060 1.896 - 2TET C25 48 1.850 2.156 1.793 - 2TET C26 49 1.944 2.143 1.685 - 2TET C27 50 2.016 2.027 1.671 - 2TET C28 51 2.103 2.007 1.551 - 2TET C29 52 2.235 1.954 1.557 - 2TET C30 53 2.303 1.928 1.436 - 2TET C31 54 2.248 1.952 1.311 - 2TET O4 55 2.319 1.912 1.204 - 2TET C32 56 2.263 1.932 1.074 - 2TET C33 57 2.127 2.021 1.308 - 2TET C34 58 2.049 2.040 1.422 - 2TET C35 59 2.318 1.928 1.680 - 2TET C36 60 2.381 1.804 1.692 - 2TET C37 61 2.463 1.774 1.794 - 2TET C38 62 2.485 1.869 1.895 - 2TET C39 63 2.421 1.994 1.892 - 2TET C40 64 2.333 2.021 1.784 - 2TET C41 65 2.454 2.104 1.993 - 2TET N2 66 2.344 2.125 2.086 - 2TET C42 67 2.490 2.237 1.933 - 2TET C43 68 2.010 1.926 1.773 - 2TET C44 69 1.918 1.943 1.884 - 2TET H20 70 1.793 2.248 1.803 - 2TET H21 71 1.963 2.215 1.606 - 2TET H22 72 2.396 1.874 1.432 - 2TET H23 73 2.325 1.877 1.002 - 2TET H24 74 2.269 2.038 1.046 - 2TET H25 75 2.160 1.896 1.063 - 2TET H26 76 2.087 2.052 1.212 - 2TET H27 77 1.950 2.083 1.420 - 2TET H28 78 2.364 1.730 1.613 - 2TET H29 79 2.521 1.682 1.796 - 2TET H30 80 2.555 1.845 1.975 - 2TET H31 81 2.283 2.117 1.773 - 2TET H32 82 2.545 2.075 2.047 - 2TET H33 83 2.250 2.111 2.050 - 2TET H34 84 2.403 2.296 1.902 - 2TET H35 85 2.558 2.223 1.848 - 2TET H36 86 2.534 2.295 2.015 - 2TET H37 87 2.062 1.832 1.762 - 2TET H38 88 1.917 1.863 1.958 - 3TET C45 89 2.361 2.180 2.215 - 3TET O5 90 2.472 2.198 2.260 - 3TET C46 91 2.239 2.208 2.291 - 3TET C47 92 2.101 2.187 2.246 - 3TET C48 93 1.990 2.218 2.326 - 3TET C49 94 2.007 2.269 2.457 - 3TET C50 95 1.889 2.309 2.538 - 3TET C51 96 1.860 2.264 2.672 - 3TET C52 97 1.751 2.306 2.738 - 3TET C53 98 1.672 2.409 2.690 - 3TET O6 99 1.562 2.468 2.749 - 3TET C54 100 1.552 2.459 2.894 - 3TET C55 101 1.697 2.448 2.557 - 3TET C56 102 1.800 2.398 2.483 - 3TET C57 103 1.942 2.169 2.745 - 3TET C58 104 2.003 2.203 2.869 - 3TET C59 105 2.073 2.104 2.941 - 3TET C60 106 2.097 1.980 2.881 - 3TET C61 107 2.036 1.945 2.761 - 3TET C62 108 1.958 2.041 2.692 - 3TET C63 109 2.061 1.806 2.713 - 3TET N3 110 2.174 1.805 2.626 - 3TET C64 111 1.941 1.743 2.640 - 3TET C65 112 2.136 2.292 2.502 - 3TET C66 113 2.249 2.266 2.419 - 3TET H39 114 2.091 2.167 2.140 - 3TET H40 115 1.890 2.209 2.287 - 3TET H41 116 1.732 2.253 2.831 - 3TET H42 117 1.547 2.357 2.935 - 3TET H43 118 1.462 2.514 2.925 - 3TET H44 119 1.639 2.510 2.937 - 3TET H45 120 1.632 2.519 2.507 - 3TET H46 121 1.816 2.433 2.381 - 3TET H47 122 1.989 2.300 2.914 - 3TET H48 123 2.118 2.118 3.038 - 3TET H49 124 2.159 1.911 2.939 - 3TET H50 125 1.899 2.012 2.606 - 3TET H51 126 2.074 1.737 2.798 - 3TET H52 127 2.168 1.877 2.555 - 3TET H53 128 1.955 1.634 2.629 - 3TET H54 129 1.935 1.778 2.537 - 3TET H55 130 1.842 1.756 2.683 - 3TET H56 131 2.149 2.333 2.601 - 3TET H57 132 2.339 2.306 2.464 - 4TET C67 133 2.254 1.698 2.597 - 4TET O7 134 2.249 1.601 2.669 - 4TET C68 135 2.359 1.703 2.496 - 4TET C69 136 2.377 1.823 2.422 - 4TET C70 137 2.485 1.829 2.328 - 4TET C71 138 2.569 1.724 2.309 - 4TET C72 139 2.668 1.720 2.198 - 4TET C73 140 2.762 1.822 2.172 - 4TET C74 141 2.841 1.820 2.059 - 4TET C75 142 2.835 1.714 1.964 - 4TET O8 143 2.913 1.719 1.851 - 4TET C76 144 2.925 1.604 1.774 - 4TET C77 145 2.742 1.604 1.997 - 4TET C78 146 2.660 1.613 2.111 - 4TET C79 147 2.786 1.933 2.274 - 4TET C80 148 2.799 1.903 2.414 - 4TET C81 149 2.805 2.004 2.507 - 4TET C82 150 2.817 2.135 2.461 - 4TET C83 151 2.815 2.169 2.329 - 4TET C84 152 2.802 2.066 2.236 - 4TET C85 153 2.817 2.318 2.294 - 4TET N4 154 2.688 2.376 2.317 - 4TET C86 155 2.847 2.335 2.144 - 4TET C87 156 2.557 1.611 2.388 - 4TET C88 157 2.460 1.606 2.483 - 4TET H58 158 2.318 1.912 2.442 - 4TET H59 159 2.490 1.923 2.273 - 4TET H60 160 2.905 1.904 2.030 - 4TET H61 161 2.961 1.524 1.839 - 4TET H62 162 2.999 1.616 1.696 - 4TET H63 163 2.827 1.574 1.733 - 4TET H64 164 2.731 1.525 1.921 - 4TET H65 165 2.584 1.542 2.141 - 4TET H66 166 2.789 1.804 2.457 - 4TET H67 167 2.802 1.986 2.614 - 4TET H68 168 2.829 2.214 2.534 - 4TET H69 169 2.801 2.090 2.131 - 4TET H70 170 2.896 2.363 2.356 - 4TET H71 171 2.602 2.327 2.289 - 4TET H72 172 2.924 2.265 2.111 - 4TET H73 173 2.863 2.439 2.116 - 4TET H74 174 2.761 2.302 2.086 - 4TET H75 175 2.630 1.533 2.371 - 4TET H76 176 2.463 1.520 2.550 - 5CAP C89 177 2.047 2.438 1.498 - 5CAP O9 178 1.906 2.446 1.514 - 5CAP H77 179 2.078 2.348 1.444 - 5CAP H78 180 2.101 2.444 1.592 - 5CAP H79 181 2.081 2.524 1.439 - 6CAP C90 182 2.884 2.712 2.584 - 6CAP C91 183 2.741 2.662 2.549 - 6CAP C92 184 2.674 2.780 2.479 - 6CAP C93 185 2.671 2.627 2.678 - 6CAP O10 186 2.767 2.547 2.458 - 6CAP C94 187 2.662 2.477 2.405 - 6CAP O11 188 2.542 2.485 2.438 - 6CAP H80 189 2.934 2.756 2.497 - 6CAP H81 190 2.934 2.621 2.618 - 6CAP H82 191 2.886 2.786 2.664 - 6CAP H83 192 2.673 2.871 2.540 - 6CAP H84 193 2.568 2.757 2.471 - 6CAP H85 194 2.714 2.809 2.382 - 6CAP H86 195 2.664 2.710 2.750 - 6CAP H87 196 2.568 2.599 2.654 - 6CAP H88 197 2.731 2.546 2.720 - 4.34929 4.34929 4.34929 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10000.0 - 197 - 1TET C1 1 1.910 1.924 1.608 - 1TET O1 2 2.011 1.886 1.656 - 1TET C2 3 1.787 1.877 1.670 - 1TET C3 4 1.786 1.792 1.784 - 1TET C4 5 1.665 1.759 1.852 - 1TET C5 6 1.544 1.809 1.802 - 1TET C6 7 1.420 1.759 1.866 - 1TET C7 8 1.353 1.844 1.960 - 1TET C8 9 1.237 1.806 2.018 - 1TET C9 10 1.185 1.673 1.989 - 1TET O2 11 1.060 1.636 2.037 - 1TET C10 12 0.991 1.711 2.134 - 1TET C11 13 1.242 1.596 1.894 - 1TET C12 14 1.366 1.637 1.837 - 1TET C13 15 1.404 1.979 2.004 - 1TET C14 16 1.320 2.094 2.010 - 1TET C15 17 1.370 2.215 2.050 - 1TET C16 18 1.499 2.225 2.102 - 1TET C17 19 1.578 2.110 2.118 - 1TET C18 20 1.528 1.985 2.065 - 1TET C19 21 1.711 2.119 2.190 - 1TET N1 22 1.817 2.140 2.092 - 1TET C20 23 1.731 2.005 2.282 - 1TET C21 24 1.547 1.874 1.682 - 1TET C22 25 1.663 1.921 1.616 - 1TET H1 26 1.881 1.770 1.830 - 1TET H2 27 1.673 1.698 1.941 - 1TET H3 28 1.187 1.875 2.087 - 1TET H4 29 1.051 1.703 2.226 - 1TET H5 30 0.894 1.663 2.146 - 1TET H6 31 0.973 1.815 2.107 - 1TET H7 32 1.198 1.500 1.868 - 1TET H8 33 1.418 1.579 1.761 - 1TET H9 34 1.217 2.076 1.980 - 1TET H10 35 1.307 2.303 2.041 - 1TET H11 36 1.527 2.324 2.136 - 1TET H12 37 1.579 1.890 2.079 - 1TET H13 38 1.709 2.206 2.256 - 1TET H14 39 1.807 2.088 2.004 - 1TET H15 40 1.820 2.013 2.345 - 1TET H16 41 1.719 1.911 2.229 - 1TET H17 42 1.655 2.005 2.361 - 1TET H18 43 1.452 1.883 1.633 - 1TET H19 44 1.662 1.983 1.528 - 2TET C23 45 1.900 2.249 2.078 - 2TET O3 46 1.910 2.323 2.171 - 2TET C24 47 1.973 2.283 1.956 - 2TET C25 48 1.991 2.418 1.916 - 2TET C26 49 2.062 2.450 1.797 - 2TET C27 50 2.110 2.351 1.712 - 2TET C28 51 2.182 2.377 1.588 - 2TET C29 52 2.304 2.309 1.556 - 2TET C30 53 2.363 2.335 1.428 - 2TET C31 54 2.314 2.426 1.336 - 2TET O4 55 2.383 2.444 1.223 - 2TET C32 56 2.327 2.526 1.117 - 2TET C33 57 2.203 2.507 1.373 - 2TET C34 58 2.138 2.477 1.495 - 2TET C35 59 2.376 2.216 1.643 - 2TET C36 60 2.413 2.089 1.585 - 2TET C37 61 2.482 1.997 1.667 - 2TET C38 62 2.521 2.028 1.800 - 2TET C39 63 2.481 2.156 1.856 - 2TET C40 64 2.410 2.247 1.770 - 2TET C41 65 2.525 2.182 2.000 - 2TET N2 66 2.446 2.284 2.064 - 2TET C42 67 2.671 2.235 1.999 - 2TET C43 68 2.087 2.219 1.747 - 2TET C44 69 2.023 2.185 1.866 - 2TET H20 70 1.942 2.491 1.979 - 2TET H21 71 2.081 2.554 1.772 - 2TET H22 72 2.448 2.275 1.400 - 2TET H23 73 2.218 2.520 1.106 - 2TET H24 74 2.372 2.508 1.019 - 2TET H25 75 2.343 2.632 1.137 - 2TET H26 76 2.156 2.586 1.315 - 2TET H27 77 2.054 2.539 1.526 - 2TET H28 78 2.390 2.052 1.485 - 2TET H29 79 2.514 1.900 1.630 - 2TET H30 80 2.577 1.966 1.870 - 2TET H31 81 2.376 2.342 1.809 - 2TET H32 82 2.521 2.094 2.064 - 2TET H33 83 2.407 2.359 2.006 - 2TET H34 84 2.675 2.330 1.946 - 2TET H35 85 2.730 2.172 1.932 - 2TET H36 86 2.713 2.228 2.100 - 2TET H37 87 2.122 2.137 1.684 - 2TET H38 88 2.028 2.083 1.902 - 3TET C45 89 2.444 2.312 2.201 - 3TET O5 90 2.528 2.257 2.273 - 3TET C46 91 2.354 2.425 2.244 - 3TET C47 92 2.251 2.478 2.168 - 3TET C48 93 2.170 2.577 2.216 - 3TET C49 94 2.189 2.634 2.348 - 3TET C50 95 2.104 2.742 2.398 - 3TET C51 96 2.049 2.751 2.532 - 3TET C52 97 1.981 2.866 2.566 - 3TET C53 98 1.968 2.983 2.490 - 3TET O6 99 1.913 3.093 2.549 - 3TET C54 100 1.884 3.205 2.472 - 3TET C55 101 2.022 2.973 2.364 - 3TET C56 102 2.088 2.856 2.318 - 3TET C57 103 2.040 2.638 2.626 - 3TET C58 104 2.072 2.658 2.763 - 3TET C59 105 2.076 2.548 2.853 - 3TET C60 106 2.033 2.426 2.806 - 3TET C61 107 1.991 2.403 2.671 - 3TET C62 108 1.995 2.514 2.586 - 3TET C63 109 1.956 2.254 2.631 - 3TET N3 110 2.058 2.209 2.537 - 3TET C64 111 1.810 2.251 2.569 - 3TET C65 112 2.287 2.574 2.424 - 3TET C66 113 2.376 2.473 2.376 - 3TET H39 114 2.223 2.425 2.077 - 3TET H40 115 2.086 2.615 2.160 - 3TET H41 116 1.940 2.870 2.666 - 3TET H42 117 1.798 3.186 2.408 - 3TET H43 118 1.969 3.231 2.409 - 3TET H44 119 1.866 3.294 2.533 - 3TET H45 120 2.035 3.057 2.297 - 3TET H46 121 2.129 2.857 2.218 - 3TET H47 122 2.114 2.747 2.810 - 3TET H48 123 2.104 2.561 2.957 - 3TET H49 124 2.038 2.343 2.876 - 3TET H50 125 1.973 2.494 2.482 - 3TET H51 126 1.962 2.193 2.720 - 3TET H52 127 2.093 2.280 2.472 - 3TET H53 128 1.775 2.149 2.553 - 3TET H54 129 1.801 2.310 2.477 - 3TET H55 130 1.735 2.297 2.635 - 3TET H56 131 2.304 2.612 2.524 - 3TET H57 132 2.450 2.439 2.447 - 4TET C67 133 2.106 2.084 2.530 - 4TET O7 134 2.061 2.002 2.612 - 4TET C68 135 2.190 2.034 2.419 - 4TET C69 136 2.198 2.099 2.297 - 4TET C70 137 2.252 2.043 2.181 - 4TET C71 138 2.301 1.913 2.187 - 4TET C72 139 2.344 1.844 2.063 - 4TET C73 140 2.466 1.771 2.061 - 4TET C74 141 2.499 1.699 1.941 - 4TET C75 142 2.411 1.704 1.831 - 4TET O8 143 2.456 1.645 1.716 - 4TET C76 144 2.373 1.647 1.599 - 4TET C77 145 2.286 1.770 1.838 - 4TET C78 146 2.258 1.849 1.952 - 4TET C79 147 2.560 1.759 2.177 - 4TET C80 148 2.607 1.635 2.212 - 4TET C81 149 2.680 1.615 2.329 - 4TET C82 150 2.719 1.725 2.409 - 4TET C83 151 2.690 1.856 2.369 - 4TET C84 152 2.609 1.871 2.255 - 4TET C85 153 2.726 1.979 2.447 - 4TET N4 154 2.620 2.065 2.492 - 4TET C86 155 2.826 2.054 2.354 - 4TET C87 156 2.298 1.843 2.311 - 4TET C88 157 2.250 1.904 2.426 - 4TET H58 158 2.150 2.197 2.287 - 4TET H59 159 2.248 2.098 2.088 - 4TET H60 160 2.594 1.647 1.926 - 4TET H61 161 2.278 1.597 1.618 - 4TET H62 162 2.433 1.606 1.516 - 4TET H63 163 2.349 1.747 1.561 - 4TET H64 164 2.223 1.773 1.751 - 4TET H65 165 2.164 1.905 1.953 - 4TET H66 166 2.573 1.549 2.153 - 4TET H67 167 2.706 1.516 2.363 - 4TET H68 168 2.760 1.717 2.508 - 4TET H69 169 2.579 1.971 2.225 - 4TET H70 170 2.785 1.951 2.535 - 4TET H71 171 2.573 2.114 2.415 - 4TET H72 172 2.769 2.091 2.268 - 4TET H73 173 2.912 1.996 2.319 - 4TET H74 174 2.865 2.140 2.408 - 4TET H75 175 2.346 1.746 2.320 - 4TET H76 176 2.238 1.849 2.519 - 5CAP C89 177 2.006 1.992 1.408 - 5CAP O9 178 1.905 2.018 1.510 - 5CAP H77 179 2.105 2.013 1.449 - 5CAP H78 180 1.982 2.053 1.320 - 5CAP H79 181 2.011 1.886 1.378 - 6CAP C90 182 2.356 2.389 2.714 - 6CAP C91 183 2.453 2.269 2.743 - 6CAP C92 184 2.376 2.154 2.809 - 6CAP C93 185 2.556 2.333 2.833 - 6CAP O10 186 2.512 2.228 2.619 - 6CAP C94 187 2.596 2.117 2.614 - 6CAP O11 188 2.661 2.068 2.705 - 6CAP H80 189 2.285 2.364 2.635 - 6CAP H81 190 2.418 2.471 2.676 - 6CAP H82 191 2.310 2.424 2.808 - 6CAP H83 192 2.350 2.180 2.911 - 6CAP H84 193 2.432 2.060 2.811 - 6CAP H85 194 2.287 2.128 2.752 - 6CAP H86 195 2.499 2.375 2.916 - 6CAP H87 196 2.623 2.253 2.869 - 6CAP H88 197 2.620 2.410 2.789 - 4.34238 4.34238 4.34238 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14000.0 - 197 - 1TET C1 1 1.952 2.356 1.571 - 1TET O1 2 2.052 2.320 1.637 - 1TET C2 3 1.863 2.456 1.642 - 1TET C3 4 1.743 2.498 1.576 - 1TET C4 5 1.652 2.582 1.635 - 1TET C5 6 1.682 2.630 1.761 - 1TET C6 7 1.596 2.733 1.817 - 1TET C7 8 1.543 2.722 1.948 - 1TET C8 9 1.469 2.834 2.004 - 1TET C9 10 1.439 2.944 1.921 - 1TET O2 11 1.369 3.041 1.991 - 1TET C10 12 1.269 3.105 1.915 - 1TET C11 13 1.480 2.942 1.790 - 1TET C12 14 1.558 2.840 1.734 - 1TET C13 15 1.569 2.603 2.036 - 1TET C14 16 1.626 2.625 2.165 - 1TET C15 17 1.653 2.518 2.246 - 1TET C16 18 1.619 2.386 2.210 - 1TET C17 19 1.557 2.363 2.086 - 1TET C18 20 1.537 2.474 1.995 - 1TET C19 21 1.513 2.224 2.050 - 1TET N1 22 1.607 2.165 1.958 - 1TET C20 23 1.368 2.226 1.998 - 1TET C21 24 1.804 2.594 1.825 - 1TET C22 25 1.895 2.510 1.765 - 1TET H1 26 1.712 2.462 1.479 - 1TET H2 27 1.553 2.601 1.598 - 1TET H3 28 1.436 2.842 2.107 - 1TET H4 29 1.303 3.192 1.857 - 1TET H5 30 1.183 3.143 1.970 - 1TET H6 31 1.234 3.028 1.846 - 1TET H7 32 1.463 3.030 1.729 - 1TET H8 33 1.588 2.847 1.629 - 1TET H9 34 1.661 2.725 2.186 - 1TET H10 35 1.698 2.537 2.344 - 1TET H11 36 1.651 2.305 2.275 - 1TET H12 37 1.499 2.452 1.896 - 1TET H13 38 1.499 2.163 2.139 - 1TET H14 39 1.626 2.219 1.874 - 1TET H15 40 1.307 2.265 2.080 - 1TET H16 41 1.338 2.123 1.974 - 1TET H17 42 1.353 2.283 1.905 - 1TET H18 43 1.829 2.649 1.916 - 1TET H19 44 1.991 2.494 1.813 - 2TET C23 45 1.674 2.044 1.972 - 2TET O3 46 1.649 1.967 2.063 - 2TET C24 47 1.772 2.006 1.868 - 2TET C25 48 1.774 2.075 1.747 - 2TET C26 49 1.860 2.032 1.644 - 2TET C27 50 1.953 1.931 1.659 - 2TET C28 51 2.040 1.892 1.548 - 2TET C29 52 2.175 1.868 1.566 - 2TET C30 53 2.250 1.809 1.459 - 2TET C31 54 2.198 1.810 1.323 - 2TET O4 55 2.283 1.767 1.224 - 2TET C32 56 2.231 1.712 1.103 - 2TET C33 57 2.062 1.854 1.307 - 2TET C34 58 1.982 1.890 1.420 - 2TET C35 59 2.242 1.882 1.696 - 2TET C36 60 2.322 1.778 1.745 - 2TET C37 61 2.391 1.784 1.865 - 2TET C38 62 2.391 1.905 1.931 - 2TET C39 63 2.314 2.015 1.885 - 2TET C40 64 2.241 2.003 1.770 - 2TET C41 65 2.315 2.148 1.960 - 2TET N2 66 2.199 2.146 2.047 - 2TET C42 67 2.328 2.271 1.871 - 2TET C43 68 1.948 1.862 1.782 - 2TET C44 69 1.866 1.904 1.888 - 2TET H20 70 1.713 2.162 1.728 - 2TET H21 71 1.857 2.088 1.550 - 2TET H22 72 2.357 1.800 1.470 - 2TET H23 73 2.195 1.795 1.042 - 2TET H24 74 2.148 1.643 1.118 - 2TET H25 75 2.316 1.658 1.061 - 2TET H26 76 2.012 1.850 1.212 - 2TET H27 77 1.879 1.914 1.401 - 2TET H28 78 2.335 1.686 1.689 - 2TET H29 79 2.445 1.699 1.906 - 2TET H30 80 2.442 1.915 2.026 - 2TET H31 81 2.181 2.084 1.730 - 2TET H32 82 2.405 2.150 2.022 - 2TET H33 83 2.106 2.134 2.005 - 2TET H34 84 2.355 2.362 1.926 - 2TET H35 85 2.233 2.291 1.821 - 2TET H36 86 2.408 2.257 1.797 - 2TET H37 87 2.007 1.772 1.797 - 2TET H38 88 1.862 1.850 1.981 - 3TET C45 89 2.202 2.146 2.185 - 3TET O5 90 2.314 2.140 2.236 - 3TET C46 91 2.089 2.122 2.275 - 3TET C47 92 1.977 2.053 2.228 - 3TET C48 93 1.871 2.025 2.310 - 3TET C49 94 1.875 2.055 2.445 - 3TET C50 95 1.765 2.009 2.542 - 3TET C51 96 1.785 1.979 2.683 - 3TET C52 97 1.680 1.917 2.755 - 3TET C53 98 1.561 1.887 2.698 - 3TET O6 99 1.466 1.839 2.783 - 3TET C54 100 1.350 1.774 2.734 - 3TET C55 101 1.541 1.924 2.559 - 3TET C56 102 1.642 1.979 2.482 - 3TET C57 103 1.916 1.998 2.756 - 3TET C58 104 1.941 2.114 2.821 - 3TET C59 105 2.064 2.128 2.891 - 3TET C60 106 2.165 2.029 2.892 - 3TET C61 107 2.132 1.906 2.837 - 3TET C62 108 2.010 1.896 2.773 - 3TET C63 109 2.239 1.797 2.829 - 3TET N3 110 2.328 1.820 2.716 - 3TET C64 111 2.190 1.652 2.826 - 3TET C65 112 1.975 2.138 2.492 - 3TET C66 113 2.081 2.169 2.408 - 3TET H39 114 1.979 2.007 2.129 - 3TET H40 115 1.789 1.973 2.264 - 3TET H41 116 1.688 1.894 2.861 - 3TET H42 117 1.383 1.709 2.651 - 3TET H43 118 1.276 1.851 2.713 - 3TET H44 119 1.309 1.709 2.811 - 3TET H45 120 1.446 1.909 2.508 - 3TET H46 121 1.617 2.002 2.379 - 3TET H47 122 1.865 2.192 2.814 - 3TET H48 123 2.087 2.217 2.950 - 3TET H49 124 2.256 2.060 2.942 - 3TET H50 125 1.983 1.800 2.728 - 3TET H51 126 2.284 1.816 2.926 - 3TET H52 127 2.297 1.889 2.648 - 3TET H53 128 2.264 1.572 2.831 - 3TET H54 129 2.136 1.641 2.732 - 3TET H55 130 2.116 1.638 2.907 - 3TET H56 131 1.967 2.184 2.590 - 3TET H57 132 2.156 2.240 2.441 - 4TET C67 133 2.452 1.769 2.695 - 4TET O7 134 2.496 1.696 2.782 - 4TET C68 135 2.526 1.778 2.564 - 4TET C69 136 2.474 1.859 2.463 - 4TET C70 137 2.544 1.869 2.342 - 4TET C71 138 2.664 1.804 2.318 - 4TET C72 139 2.724 1.819 2.186 - 4TET C73 140 2.782 1.934 2.147 - 4TET C74 141 2.845 1.946 2.025 - 4TET C75 142 2.863 1.832 1.940 - 4TET O8 143 2.925 1.842 1.819 - 4TET C76 144 2.990 1.725 1.759 - 4TET C77 145 2.808 1.709 1.983 - 4TET C78 146 2.731 1.710 2.101 - 4TET C79 147 2.774 2.055 2.228 - 4TET C80 148 2.863 2.053 2.343 - 4TET C81 149 2.875 2.168 2.423 - 4TET C82 150 2.804 2.283 2.388 - 4TET C83 151 2.716 2.287 2.281 - 4TET C84 152 2.702 2.174 2.197 - 4TET C85 153 2.633 2.417 2.257 - 4TET N4 154 2.498 2.402 2.318 - 4TET C86 155 2.612 2.452 2.107 - 4TET C87 156 2.721 1.725 2.416 - 4TET C88 157 2.647 1.706 2.539 - 4TET H58 158 2.379 1.910 2.480 - 4TET H59 159 2.497 1.916 2.257 - 4TET H60 160 2.882 2.045 1.999 - 4TET H61 161 2.914 1.665 1.707 - 4TET H62 162 3.028 1.661 1.839 - 4TET H63 163 3.067 1.761 1.691 - 4TET H64 164 2.818 1.617 1.927 - 4TET H65 165 2.682 1.619 2.132 - 4TET H66 166 2.918 1.964 2.371 - 4TET H67 167 2.939 2.159 2.512 - 4TET H68 168 2.811 2.364 2.460 - 4TET H69 169 2.647 2.167 2.104 - 4TET H70 170 2.685 2.495 2.314 - 4TET H71 171 2.445 2.316 2.306 - 4TET H72 172 2.549 2.377 2.060 - 4TET H73 173 2.703 2.459 2.047 - 4TET H74 174 2.560 2.546 2.089 - 4TET H75 175 2.818 1.678 2.409 - 4TET H76 176 2.701 1.650 2.615 - 5CAP C89 177 2.014 2.241 1.369 - 5CAP O9 178 1.920 2.321 1.448 - 5CAP H77 179 1.966 2.207 1.277 - 5CAP H78 180 2.051 2.155 1.425 - 5CAP H79 181 2.101 2.299 1.337 - 6CAP C90 182 2.529 2.843 2.479 - 6CAP C91 183 2.431 2.724 2.472 - 6CAP C92 184 2.311 2.774 2.394 - 6CAP C93 185 2.392 2.693 2.621 - 6CAP O10 186 2.499 2.617 2.407 - 6CAP C94 187 2.434 2.504 2.383 - 6CAP O11 188 2.319 2.483 2.408 - 6CAP H80 189 2.629 2.814 2.513 - 6CAP H81 190 2.489 2.912 2.555 - 6CAP H82 191 2.545 2.890 2.382 - 6CAP H83 192 2.284 2.872 2.432 - 6CAP H84 193 2.223 2.713 2.419 - 6CAP H85 194 2.325 2.784 2.286 - 6CAP H86 195 2.346 2.778 2.672 - 6CAP H87 196 2.309 2.621 2.627 - 6CAP H88 197 2.480 2.655 2.675 - 4.34759 4.34759 4.34759 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18000.0 - 197 - 1TET C1 1 1.952 2.575 1.857 - 1TET O1 2 2.048 2.509 1.806 - 1TET C2 3 1.819 2.514 1.849 - 1TET C3 4 1.796 2.416 1.752 - 1TET C4 5 1.673 2.359 1.739 - 1TET C5 6 1.570 2.398 1.821 - 1TET C6 7 1.438 2.328 1.796 - 1TET C7 8 1.359 2.285 1.907 - 1TET C8 9 1.228 2.250 1.885 - 1TET C9 10 1.180 2.249 1.750 - 1TET O2 11 1.047 2.219 1.728 - 1TET C10 12 0.956 2.281 1.813 - 1TET C11 13 1.256 2.274 1.647 - 1TET C12 14 1.388 2.317 1.662 - 1TET C13 15 1.401 2.286 2.045 - 1TET C14 16 1.331 2.347 2.150 - 1TET C15 17 1.380 2.347 2.281 - 1TET C16 18 1.491 2.264 2.306 - 1TET C17 19 1.556 2.190 2.207 - 1TET C18 20 1.506 2.205 2.079 - 1TET C19 21 1.660 2.098 2.250 - 1TET N1 22 1.738 2.048 2.136 - 1TET C20 23 1.604 1.964 2.313 - 1TET C21 24 1.586 2.501 1.915 - 1TET C22 25 1.716 2.555 1.933 - 1TET H1 26 1.875 2.390 1.682 - 1TET H2 27 1.669 2.279 1.665 - 1TET H3 28 1.167 2.212 1.967 - 1TET H4 29 0.943 2.240 1.914 - 1TET H5 30 0.857 2.274 1.766 - 1TET H6 31 0.978 2.388 1.820 - 1TET H7 32 1.220 2.272 1.545 - 1TET H8 33 1.451 2.351 1.580 - 1TET H9 34 1.249 2.414 2.125 - 1TET H10 35 1.339 2.410 2.360 - 1TET H11 36 1.537 2.255 2.404 - 1TET H12 37 1.555 2.145 2.005 - 1TET H13 38 1.725 2.154 2.319 - 1TET H14 39 1.695 2.048 2.043 - 1TET H15 40 1.674 1.917 2.382 - 1TET H16 41 1.586 1.890 2.232 - 1TET H17 42 1.510 1.985 2.365 - 1TET H18 43 1.503 2.542 1.970 - 1TET H19 44 1.732 2.638 2.001 - 2TET C23 45 1.875 2.025 2.154 - 2TET O3 46 1.931 2.035 2.264 - 2TET C24 47 1.947 2.006 2.027 - 2TET C25 48 1.881 2.034 1.905 - 2TET C26 49 1.939 1.990 1.780 - 2TET C27 50 2.065 1.934 1.778 - 2TET C28 51 2.120 1.890 1.648 - 2TET C29 52 2.246 1.926 1.588 - 2TET C30 53 2.286 1.885 1.458 - 2TET C31 54 2.196 1.808 1.383 - 2TET O4 55 2.215 1.775 1.250 - 2TET C32 56 2.335 1.816 1.189 - 2TET C33 57 2.076 1.772 1.437 - 2TET C34 58 2.038 1.811 1.564 - 2TET C35 59 2.351 2.012 1.660 - 2TET C36 60 2.477 1.962 1.672 - 2TET C37 61 2.574 2.036 1.741 - 2TET C38 62 2.546 2.161 1.790 - 2TET C39 63 2.415 2.216 1.774 - 2TET C40 64 2.313 2.134 1.714 - 2TET C41 65 2.381 2.348 1.836 - 2TET N2 66 2.272 2.353 1.930 - 2TET C42 67 2.353 2.455 1.729 - 2TET C43 68 2.133 1.923 1.900 - 2TET C44 69 2.073 1.953 2.021 - 2TET H20 70 1.790 2.093 1.902 - 2TET H21 71 1.890 2.010 1.685 - 2TET H22 72 2.384 1.916 1.425 - 2TET H23 73 2.353 1.923 1.203 - 2TET H24 74 2.330 1.791 1.082 - 2TET H25 75 2.413 1.753 1.232 - 2TET H26 76 2.016 1.700 1.383 - 2TET H27 77 1.940 1.780 1.598 - 2TET H28 78 2.513 1.871 1.626 - 2TET H29 79 2.674 1.996 1.751 - 2TET H30 80 2.624 2.219 1.837 - 2TET H31 81 2.211 2.165 1.693 - 2TET H32 82 2.466 2.385 1.894 - 2TET H33 83 2.184 2.393 1.899 - 2TET H34 84 2.255 2.432 1.685 - 2TET H35 85 2.432 2.447 1.654 - 2TET H36 86 2.358 2.554 1.775 - 2TET H37 87 2.233 1.880 1.894 - 2TET H38 88 2.117 1.933 2.119 - 3TET C45 89 2.284 2.328 2.064 - 3TET O5 90 2.388 2.286 2.107 - 3TET C46 91 2.171 2.350 2.152 - 3TET C47 92 2.037 2.322 2.111 - 3TET C48 93 1.931 2.355 2.199 - 3TET C49 94 1.950 2.416 2.319 - 3TET C50 95 1.831 2.477 2.393 - 3TET C51 96 1.807 2.473 2.531 - 3TET C52 97 1.692 2.546 2.582 - 3TET C53 98 1.599 2.614 2.503 - 3TET O6 99 1.494 2.668 2.572 - 3TET C54 100 1.432 2.784 2.520 - 3TET C55 101 1.623 2.615 2.368 - 3TET C56 102 1.739 2.550 2.309 - 3TET C57 103 1.879 2.389 2.626 - 3TET C58 104 1.900 2.431 2.759 - 3TET C59 105 1.960 2.342 2.851 - 3TET C60 106 2.017 2.223 2.810 - 3TET C61 107 1.990 2.173 2.681 - 3TET C62 108 1.927 2.259 2.591 - 3TET C63 109 2.032 2.028 2.649 - 3TET N3 110 2.128 2.020 2.541 - 3TET C64 111 1.906 1.945 2.611 - 3TET C65 112 2.080 2.430 2.363 - 3TET C66 113 2.192 2.399 2.279 - 3TET H39 114 2.028 2.286 2.009 - 3TET H40 115 1.832 2.339 2.158 - 3TET H41 116 1.668 2.540 2.688 - 3TET H42 117 1.494 2.872 2.501 - 3TET H43 118 1.365 2.821 2.598 - 3TET H44 119 1.376 2.760 2.429 - 3TET H45 120 1.554 2.658 2.297 - 3TET H46 121 1.751 2.548 2.201 - 3TET H47 122 1.871 2.532 2.786 - 3TET H48 123 1.984 2.381 2.949 - 3TET H49 124 2.061 2.157 2.884 - 3TET H50 125 1.912 2.229 2.488 - 3TET H51 126 2.072 1.980 2.739 - 3TET H52 127 2.098 2.052 2.449 - 3TET H53 128 1.826 1.961 2.683 - 3TET H54 129 1.932 1.839 2.601 - 3TET H55 130 1.862 1.971 2.514 - 3TET H56 131 2.095 2.473 2.462 - 3TET H57 132 2.293 2.416 2.315 - 4TET C67 133 2.257 1.963 2.561 - 4TET O7 134 2.288 1.921 2.674 - 4TET C68 135 2.340 1.925 2.439 - 4TET C69 136 2.320 1.987 2.313 - 4TET C70 137 2.392 1.943 2.206 - 4TET C71 138 2.489 1.839 2.225 - 4TET C72 139 2.570 1.793 2.107 - 4TET C73 140 2.706 1.834 2.086 - 4TET C74 141 2.771 1.772 1.977 - 4TET C75 142 2.712 1.690 1.886 - 4TET O8 143 2.787 1.644 1.783 - 4TET C76 144 2.725 1.580 1.672 - 4TET C77 145 2.574 1.661 1.904 - 4TET C78 146 2.510 1.707 2.014 - 4TET C79 147 2.784 1.925 2.175 - 4TET C80 148 2.908 1.899 2.225 - 4TET C81 149 2.974 1.986 2.305 - 4TET C82 150 2.920 2.115 2.316 - 4TET C83 151 2.794 2.155 2.258 - 4TET C84 152 2.719 2.053 2.189 - 4TET C85 153 2.735 2.292 2.285 - 4TET N4 154 2.604 2.276 2.338 - 4TET C86 155 2.720 2.372 2.155 - 4TET C87 156 2.511 1.780 2.350 - 4TET C88 157 2.435 1.830 2.458 - 4TET H58 158 2.253 2.072 2.296 - 4TET H59 159 2.373 1.988 2.109 - 4TET H60 160 2.872 1.807 1.955 - 4TET H61 161 2.652 1.649 1.629 - 4TET H62 162 2.682 1.480 1.689 - 4TET H63 163 2.805 1.560 1.600 - 4TET H64 164 2.525 1.595 1.832 - 4TET H65 165 2.407 1.674 2.031 - 4TET H66 166 2.957 1.803 2.205 - 4TET H67 167 3.064 1.951 2.353 - 4TET H68 168 2.970 2.197 2.368 - 4TET H69 169 2.624 2.081 2.146 - 4TET H70 170 2.808 2.342 2.350 - 4TET H71 171 2.526 2.260 2.275 - 4TET H72 172 2.816 2.411 2.122 - 4TET H73 173 2.652 2.456 2.175 - 4TET H74 174 2.676 2.313 2.074 - 4TET H75 175 2.594 1.714 2.367 - 4TET H76 176 2.456 1.787 2.556 - 5CAP C89 177 2.089 2.764 1.887 - 5CAP O9 178 1.966 2.700 1.914 - 5CAP H77 179 2.102 2.781 1.780 - 5CAP H78 180 2.172 2.704 1.927 - 5CAP H79 181 2.104 2.859 1.938 - 6CAP C90 182 2.574 2.203 2.788 - 6CAP C91 183 2.668 2.165 2.676 - 6CAP C92 184 2.643 2.020 2.643 - 6CAP C93 185 2.818 2.167 2.734 - 6CAP O10 186 2.669 2.260 2.565 - 6CAP C94 187 2.572 2.247 2.473 - 6CAP O11 188 2.451 2.232 2.497 - 6CAP H80 189 2.576 2.127 2.867 - 6CAP H81 190 2.471 2.214 2.754 - 6CAP H82 191 2.606 2.297 2.835 - 6CAP H83 192 2.670 1.950 2.722 - 6CAP H84 193 2.686 1.993 2.546 - 6CAP H85 194 2.535 2.017 2.633 - 6CAP H86 195 2.825 2.098 2.819 - 6CAP H87 196 2.895 2.138 2.663 - 6CAP H88 197 2.842 2.263 2.780 - 4.32561 4.32561 4.32561 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22000.0 - 197 - 1TET C1 1 1.548 2.722 1.546 - 1TET O1 2 1.664 2.690 1.532 - 1TET C2 3 1.463 2.625 1.631 - 1TET C3 4 1.522 2.509 1.693 - 1TET C4 5 1.447 2.412 1.745 - 1TET C5 6 1.307 2.426 1.760 - 1TET C6 7 1.227 2.317 1.825 - 1TET C7 8 1.267 2.236 1.933 - 1TET C8 9 1.182 2.135 1.975 - 1TET C9 10 1.058 2.106 1.921 - 1TET O2 11 0.993 1.995 1.961 - 1TET C10 12 0.886 1.943 1.883 - 1TET C11 13 1.020 2.191 1.819 - 1TET C12 14 1.101 2.292 1.770 - 1TET C13 15 1.389 2.262 2.015 - 1TET C14 16 1.411 2.388 2.074 - 1TET C15 17 1.524 2.414 2.155 - 1TET C16 18 1.605 2.308 2.196 - 1TET C17 19 1.579 2.179 2.143 - 1TET C18 20 1.472 2.160 2.054 - 1TET C19 21 1.672 2.063 2.182 - 1TET N1 22 1.781 2.067 2.086 - 1TET C20 23 1.613 1.920 2.172 - 1TET C21 24 1.246 2.549 1.712 - 1TET C22 25 1.326 2.641 1.642 - 1TET H1 26 1.630 2.499 1.690 - 1TET H2 27 1.493 2.320 1.777 - 1TET H3 28 1.213 2.066 2.053 - 1TET H4 29 0.804 2.015 1.881 - 1TET H5 30 0.843 1.846 1.906 - 1TET H6 31 0.923 1.932 1.780 - 1TET H7 32 0.925 2.172 1.770 - 1TET H8 33 1.070 2.353 1.686 - 1TET H9 34 1.339 2.465 2.046 - 1TET H10 35 1.540 2.517 2.189 - 1TET H11 36 1.688 2.326 2.262 - 1TET H12 37 1.456 2.062 2.010 - 1TET H13 38 1.701 2.083 2.285 - 1TET H14 39 1.762 2.027 1.994 - 1TET H15 40 1.533 1.910 2.247 - 1TET H16 41 1.689 1.844 2.196 - 1TET H17 42 1.576 1.905 2.071 - 1TET H18 43 1.139 2.564 1.723 - 1TET H19 44 1.280 2.732 1.604 - 2TET C23 45 1.915 2.061 2.118 - 2TET O3 46 1.953 2.057 2.232 - 2TET C24 47 2.014 2.068 2.009 - 2TET C25 48 1.994 2.155 1.897 - 2TET C26 49 2.083 2.156 1.789 - 2TET C27 50 2.179 2.056 1.780 - 2TET C28 51 2.260 2.050 1.663 - 2TET C29 52 2.408 2.037 1.663 - 2TET C30 53 2.467 2.021 1.538 - 2TET C31 54 2.400 2.020 1.415 - 2TET O4 55 2.480 1.992 1.305 - 2TET C32 56 2.420 1.926 1.197 - 2TET C33 57 2.264 2.045 1.414 - 2TET C34 58 2.196 2.056 1.539 - 2TET C35 59 2.484 2.039 1.784 - 2TET C36 60 2.596 1.956 1.800 - 2TET C37 61 2.667 1.965 1.918 - 2TET C38 62 2.638 2.058 2.011 - 2TET C39 63 2.543 2.157 1.986 - 2TET C40 64 2.460 2.140 1.874 - 2TET C41 65 2.515 2.259 2.091 - 2TET N2 66 2.375 2.248 2.138 - 2TET C42 67 2.548 2.404 2.038 - 2TET C43 68 2.195 1.972 1.889 - 2TET C44 69 2.116 1.975 2.001 - 2TET H20 70 1.907 2.221 1.895 - 2TET H21 71 2.066 2.224 1.706 - 2TET H22 72 2.574 2.016 1.529 - 2TET H23 73 2.427 1.991 1.109 - 2TET H24 74 2.321 1.883 1.215 - 2TET H25 75 2.484 1.841 1.172 - 2TET H26 76 2.210 2.049 1.319 - 2TET H27 77 2.093 2.085 1.525 - 2TET H28 78 2.610 1.873 1.732 - 2TET H29 79 2.732 1.886 1.952 - 2TET H30 80 2.715 2.066 2.086 - 2TET H31 81 2.389 2.219 1.855 - 2TET H32 82 2.581 2.245 2.175 - 2TET H33 83 2.298 2.254 2.070 - 2TET H34 84 2.464 2.439 1.977 - 2TET H35 85 2.638 2.407 1.974 - 2TET H36 86 2.574 2.478 2.114 - 2TET H37 87 2.272 1.896 1.878 - 2TET H38 88 2.123 1.900 2.079 - 3TET C45 89 2.343 2.285 2.265 - 3TET O5 90 2.423 2.277 2.353 - 3TET C46 91 2.205 2.337 2.300 - 3TET C47 92 2.108 2.360 2.206 - 3TET C48 93 1.981 2.408 2.227 - 3TET C49 94 1.953 2.448 2.355 - 3TET C50 95 1.823 2.512 2.388 - 3TET C51 96 1.742 2.483 2.498 - 3TET C52 97 1.616 2.550 2.511 - 3TET C53 98 1.578 2.653 2.421 - 3TET O6 99 1.451 2.708 2.444 - 3TET C54 100 1.409 2.816 2.358 - 3TET C55 101 1.671 2.683 2.321 - 3TET C56 102 1.786 2.613 2.298 - 3TET C57 103 1.767 2.377 2.604 - 3TET C58 104 1.763 2.413 2.737 - 3TET C59 105 1.786 2.326 2.835 - 3TET C60 106 1.828 2.197 2.801 - 3TET C61 107 1.841 2.158 2.670 - 3TET C62 108 1.817 2.256 2.569 - 3TET C63 109 1.883 2.021 2.638 - 3TET N3 110 2.008 2.020 2.563 - 3TET C64 111 1.771 1.961 2.553 - 3TET C65 112 2.047 2.432 2.455 - 3TET C66 113 2.170 2.376 2.428 - 3TET H39 114 2.130 2.338 2.101 - 3TET H40 115 1.904 2.416 2.151 - 3TET H41 116 1.545 2.513 2.584 - 3TET H42 117 1.472 2.898 2.395 - 3TET H43 118 1.303 2.837 2.374 - 3TET H44 119 1.428 2.788 2.254 - 3TET H45 120 1.657 2.764 2.251 - 3TET H46 121 1.856 2.640 2.219 - 3TET H47 122 1.738 2.516 2.760 - 3TET H48 123 1.778 2.351 2.940 - 3TET H49 124 1.840 2.126 2.882 - 3TET H50 125 1.835 2.235 2.464 - 3TET H51 126 1.898 1.964 2.730 - 3TET H52 127 1.994 2.031 2.462 - 3TET H53 128 1.761 2.020 2.462 - 3TET H54 129 1.678 1.969 2.610 - 3TET H55 130 1.810 1.862 2.527 - 3TET H56 131 2.018 2.458 2.556 - 3TET H57 132 2.244 2.358 2.505 - 4TET C67 133 2.126 1.957 2.598 - 4TET O7 134 2.156 1.925 2.715 - 4TET C68 135 2.222 1.904 2.496 - 4TET C69 136 2.218 1.961 2.366 - 4TET C70 137 2.311 1.904 2.271 - 4TET C71 138 2.399 1.802 2.306 - 4TET C72 139 2.479 1.734 2.202 - 4TET C73 140 2.618 1.704 2.217 - 4TET C74 141 2.677 1.625 2.119 - 4TET C75 142 2.618 1.574 2.007 - 4TET O8 143 2.698 1.513 1.919 - 4TET C76 144 2.678 1.538 1.781 - 4TET C77 145 2.486 1.617 1.982 - 4TET C78 146 2.415 1.694 2.081 - 4TET C79 147 2.708 1.752 2.326 - 4TET C80 148 2.796 1.663 2.392 - 4TET C81 149 2.894 1.713 2.485 - 4TET C82 150 2.886 1.849 2.511 - 4TET C83 151 2.802 1.939 2.448 - 4TET C84 152 2.709 1.886 2.357 - 4TET C85 153 2.787 2.090 2.482 - 4TET N4 154 2.900 2.145 2.563 - 4TET C86 155 2.657 2.112 2.560 - 4TET C87 156 2.396 1.748 2.429 - 4TET C88 157 2.300 1.795 2.525 - 4TET H58 158 2.158 2.048 2.342 - 4TET H59 159 2.319 1.949 2.172 - 4TET H60 160 2.784 1.607 2.130 - 4TET H61 161 2.641 1.639 1.765 - 4TET H62 162 2.600 1.474 1.740 - 4TET H63 163 2.768 1.518 1.720 - 4TET H64 164 2.434 1.584 1.892 - 4TET H65 165 2.310 1.711 2.065 - 4TET H66 166 2.791 1.560 2.359 - 4TET H67 167 2.961 1.651 2.545 - 4TET H68 168 2.954 1.893 2.584 - 4TET H69 169 2.641 1.950 2.303 - 4TET H70 170 2.781 2.151 2.392 - 4TET H71 171 2.922 2.105 2.654 - 4TET H72 172 2.644 2.034 2.636 - 4TET H73 173 2.582 2.106 2.481 - 4TET H74 174 2.650 2.210 2.608 - 4TET H75 175 2.477 1.681 2.457 - 4TET H76 176 2.303 1.752 2.624 - 5CAP C89 177 1.575 2.922 1.427 - 5CAP O9 178 1.494 2.834 1.504 - 5CAP H77 179 1.667 2.944 1.482 - 5CAP H78 180 1.516 3.011 1.404 - 5CAP H79 181 1.606 2.884 1.328 - 6CAP C90 182 3.011 2.366 2.184 - 6CAP C91 183 3.087 2.336 2.324 - 6CAP C92 184 3.142 2.463 2.389 - 6CAP C93 185 3.212 2.251 2.287 - 6CAP O10 186 2.988 2.261 2.393 - 6CAP C94 187 3.002 2.218 2.519 - 6CAP O11 188 3.089 2.250 2.599 - 6CAP H80 189 2.907 2.389 2.207 - 6CAP H81 190 3.013 2.274 2.125 - 6CAP H82 191 3.062 2.448 2.131 - 6CAP H83 192 3.206 2.443 2.475 - 6CAP H84 193 3.058 2.527 2.416 - 6CAP H85 194 3.204 2.521 2.320 - 6CAP H86 195 3.182 2.158 2.237 - 6CAP H87 196 3.269 2.311 2.215 - 6CAP H88 197 3.263 2.233 2.382 - 4.35044 4.35044 4.35044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24000.0 - 197 - 1TET C1 1 1.945 2.500 1.838 - 1TET O1 2 2.023 2.409 1.803 - 1TET C2 3 1.799 2.472 1.857 - 1TET C3 4 1.746 2.355 1.811 - 1TET C4 5 1.609 2.326 1.814 - 1TET C5 6 1.522 2.420 1.881 - 1TET C6 7 1.376 2.388 1.887 - 1TET C7 8 1.321 2.345 2.010 - 1TET C8 9 1.179 2.340 2.017 - 1TET C9 10 1.088 2.364 1.909 - 1TET O2 11 0.953 2.360 1.905 - 1TET C10 12 0.888 2.339 2.033 - 1TET C11 13 1.147 2.402 1.791 - 1TET C12 14 1.290 2.416 1.779 - 1TET C13 15 1.407 2.315 2.126 - 1TET C14 16 1.412 2.397 2.240 - 1TET C15 17 1.514 2.371 2.335 - 1TET C16 18 1.590 2.262 2.318 - 1TET C17 19 1.574 2.175 2.213 - 1TET C18 20 1.483 2.204 2.118 - 1TET C19 21 1.664 2.052 2.212 - 1TET N1 22 1.745 2.051 2.089 - 1TET C20 23 1.589 1.922 2.226 - 1TET C21 24 1.574 2.541 1.925 - 1TET C22 25 1.714 2.567 1.917 - 1TET H1 26 1.815 2.288 1.762 - 1TET H2 27 1.565 2.236 1.773 - 1TET H3 28 1.135 2.310 2.112 - 1TET H4 29 0.918 2.418 2.102 - 1TET H5 30 0.927 2.245 2.075 - 1TET H6 31 0.780 2.327 2.020 - 1TET H7 32 1.082 2.433 1.710 - 1TET H8 33 1.322 2.458 1.684 - 1TET H9 34 1.347 2.479 2.265 - 1TET H10 35 1.524 2.427 2.426 - 1TET H11 36 1.660 2.242 2.399 - 1TET H12 37 1.457 2.138 2.035 - 1TET H13 38 1.732 2.055 2.298 - 1TET H14 39 1.698 2.066 2.000 - 1TET H15 40 1.661 1.842 2.250 - 1TET H16 41 1.537 1.895 2.133 - 1TET H17 42 1.513 1.931 2.304 - 1TET H18 43 1.496 2.601 1.969 - 1TET H19 44 1.758 2.661 1.949 - 2TET C23 45 1.866 1.989 2.078 - 2TET O3 46 1.927 1.962 2.182 - 2TET C24 47 1.933 1.968 1.951 - 2TET C25 48 1.877 2.022 1.832 - 2TET C26 49 1.931 2.003 1.703 - 2TET C27 50 2.052 1.934 1.694 - 2TET C28 51 2.108 1.902 1.561 - 2TET C29 52 2.245 1.910 1.533 - 2TET C30 53 2.295 1.861 1.410 - 2TET C31 54 2.210 1.816 1.307 - 2TET O4 55 2.249 1.771 1.186 - 2TET C32 56 2.383 1.806 1.149 - 2TET C33 57 2.074 1.813 1.338 - 2TET C34 58 2.026 1.851 1.462 - 2TET C35 59 2.347 1.976 1.618 - 2TET C36 60 2.472 1.912 1.637 - 2TET C37 61 2.560 1.973 1.719 - 2TET C38 62 2.538 2.099 1.771 - 2TET C39 63 2.413 2.161 1.755 - 2TET C40 64 2.314 2.098 1.682 - 2TET C41 65 2.401 2.308 1.810 - 2TET N2 66 2.290 2.308 1.907 - 2TET C42 67 2.367 2.400 1.688 - 2TET C43 68 2.110 1.879 1.807 - 2TET C44 69 2.060 1.899 1.932 - 2TET H20 70 1.784 2.078 1.834 - 2TET H21 71 1.882 2.036 1.612 - 2TET H22 72 2.402 1.859 1.393 - 2TET H23 73 2.419 1.775 1.050 - 2TET H24 74 2.451 1.753 1.216 - 2TET H25 75 2.405 1.911 1.165 - 2TET H26 76 1.999 1.768 1.273 - 2TET H27 77 1.920 1.831 1.478 - 2TET H28 78 2.489 1.816 1.590 - 2TET H29 79 2.654 1.920 1.731 - 2TET H30 80 2.617 2.155 1.822 - 2TET H31 81 2.216 2.137 1.655 - 2TET H32 82 2.492 2.335 1.866 - 2TET H33 83 2.196 2.329 1.873 - 2TET H34 84 2.426 2.365 1.602 - 2TET H35 85 2.382 2.506 1.708 - 2TET H36 86 2.260 2.388 1.668 - 2TET H37 87 2.202 1.822 1.801 - 2TET H38 88 2.109 1.851 2.016 - 3TET C45 89 2.308 2.316 2.047 - 3TET O5 90 2.419 2.317 2.096 - 3TET C46 91 2.196 2.347 2.141 - 3TET C47 92 2.063 2.321 2.101 - 3TET C48 93 1.958 2.366 2.176 - 3TET C49 94 1.984 2.430 2.300 - 3TET C50 95 1.877 2.489 2.373 - 3TET C51 96 1.849 2.461 2.517 - 3TET C52 97 1.744 2.540 2.572 - 3TET C53 98 1.669 2.631 2.501 - 3TET O6 99 1.577 2.697 2.578 - 3TET C54 100 1.467 2.758 2.510 - 3TET C55 101 1.704 2.654 2.368 - 3TET C56 102 1.804 2.586 2.308 - 3TET C57 103 1.929 2.365 2.592 - 3TET C58 104 1.979 2.404 2.715 - 3TET C59 105 2.045 2.315 2.792 - 3TET C60 106 2.072 2.186 2.746 - 3TET C61 107 2.019 2.142 2.623 - 3TET C62 108 1.947 2.236 2.549 - 3TET C63 109 2.034 2.000 2.589 - 3TET N3 110 2.132 1.977 2.484 - 3TET C64 111 1.899 1.932 2.545 - 3TET C65 112 2.109 2.444 2.352 - 3TET C66 113 2.216 2.406 2.270 - 3TET H39 114 2.056 2.271 2.004 - 3TET H40 115 1.856 2.348 2.142 - 3TET H41 116 1.711 2.517 2.673 - 3TET H42 117 1.506 2.847 2.458 - 3TET H43 118 1.393 2.788 2.585 - 3TET H44 119 1.419 2.690 2.440 - 3TET H45 120 1.649 2.725 2.306 - 3TET H46 121 1.823 2.621 2.206 - 3TET H47 122 1.951 2.500 2.755 - 3TET H48 123 2.095 2.347 2.883 - 3TET H49 124 2.134 2.124 2.810 - 3TET H50 125 1.900 2.211 2.453 - 3TET H51 126 2.061 1.949 2.681 - 3TET H52 127 2.138 2.038 2.402 - 3TET H53 128 1.836 1.981 2.470 - 3TET H54 129 1.836 1.917 2.634 - 3TET H55 130 1.918 1.831 2.508 - 3TET H56 131 2.138 2.482 2.449 - 3TET H57 132 2.319 2.415 2.303 - 4TET C67 133 2.221 1.869 2.480 - 4TET O7 134 2.229 1.802 2.578 - 4TET C68 135 2.309 1.842 2.367 - 4TET C69 136 2.290 1.903 2.240 - 4TET C70 137 2.385 1.885 2.138 - 4TET C71 138 2.494 1.794 2.155 - 4TET C72 139 2.594 1.771 2.047 - 4TET C73 140 2.733 1.812 2.061 - 4TET C74 141 2.819 1.771 1.957 - 4TET C75 142 2.780 1.695 1.845 - 4TET O8 143 2.863 1.665 1.740 - 4TET C76 144 3.001 1.681 1.756 - 4TET C77 145 2.645 1.667 1.833 - 4TET C78 146 2.555 1.704 1.926 - 4TET C79 147 2.790 1.883 2.173 - 4TET C80 148 2.902 1.827 2.224 - 4TET C81 149 2.967 1.898 2.327 - 4TET C82 150 2.910 2.009 2.387 - 4TET C83 151 2.788 2.053 2.341 - 4TET C84 152 2.730 1.991 2.230 - 4TET C85 153 2.720 2.179 2.404 - 4TET N4 154 2.593 2.129 2.455 - 4TET C86 155 2.699 2.301 2.310 - 4TET C87 156 2.508 1.737 2.283 - 4TET C88 157 2.421 1.750 2.390 - 4TET H58 158 2.211 1.976 2.223 - 4TET H59 159 2.364 1.935 2.044 - 4TET H60 160 2.923 1.803 1.959 - 4TET H61 161 3.048 1.648 1.664 - 4TET H62 162 3.053 1.628 1.838 - 4TET H63 163 3.020 1.789 1.766 - 4TET H64 164 2.610 1.615 1.743 - 4TET H65 165 2.450 1.683 1.912 - 4TET H66 166 2.948 1.741 2.177 - 4TET H67 167 3.066 1.867 2.361 - 4TET H68 168 2.966 2.056 2.468 - 4TET H69 169 2.644 2.039 2.184 - 4TET H70 170 2.781 2.208 2.491 - 4TET H71 171 2.539 2.059 2.404 - 4TET H72 172 2.625 2.281 2.232 - 4TET H73 173 2.793 2.338 2.268 - 4TET H74 174 2.662 2.383 2.373 - 4TET H75 175 2.591 1.668 2.301 - 4TET H76 176 2.440 1.710 2.489 - 5CAP C89 177 2.120 2.654 1.859 - 5CAP O9 178 1.984 2.624 1.871 - 5CAP H77 179 2.160 2.630 1.760 - 5CAP H78 180 2.173 2.587 1.928 - 5CAP H79 181 2.141 2.758 1.886 - 6CAP C90 182 2.609 2.488 2.751 - 6CAP C91 183 2.522 2.363 2.732 - 6CAP C92 184 2.386 2.413 2.676 - 6CAP C93 185 2.500 2.286 2.866 - 6CAP O10 186 2.590 2.280 2.633 - 6CAP C94 187 2.532 2.179 2.568 - 6CAP O11 188 2.437 2.110 2.605 - 6CAP H80 189 2.561 2.561 2.819 - 6CAP H81 190 2.615 2.539 2.655 - 6CAP H82 191 2.712 2.465 2.778 - 6CAP H83 192 2.306 2.339 2.660 - 6CAP H84 193 2.399 2.466 2.582 - 6CAP H85 194 2.339 2.481 2.748 - 6CAP H86 195 2.414 2.218 2.858 - 6CAP H87 196 2.587 2.231 2.906 - 6CAP H88 197 2.485 2.362 2.943 - 4.34167 4.34167 4.34167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26000.0 - 197 - 1TET C1 1 1.916 2.362 1.694 - 1TET O1 2 2.009 2.408 1.760 - 1TET C2 3 1.789 2.349 1.761 - 1TET C3 4 1.684 2.265 1.715 - 1TET C4 5 1.559 2.259 1.763 - 1TET C5 6 1.520 2.344 1.863 - 1TET C6 7 1.383 2.357 1.892 - 1TET C7 8 1.341 2.350 2.032 - 1TET C8 9 1.205 2.364 2.063 - 1TET C9 10 1.113 2.395 1.965 - 1TET O2 11 0.977 2.404 1.999 - 1TET C10 12 0.891 2.451 1.901 - 1TET C11 13 1.159 2.403 1.828 - 1TET C12 14 1.289 2.388 1.796 - 1TET C13 15 1.429 2.304 2.142 - 1TET C14 16 1.432 2.378 2.259 - 1TET C15 17 1.513 2.343 2.367 - 1TET C16 18 1.599 2.233 2.356 - 1TET C17 19 1.603 2.159 2.241 - 1TET C18 20 1.513 2.194 2.134 - 1TET C19 21 1.700 2.045 2.233 - 1TET N1 22 1.765 2.044 2.097 - 1TET C20 23 1.630 1.915 2.266 - 1TET C21 24 1.619 2.423 1.923 - 1TET C22 25 1.753 2.425 1.876 - 1TET H1 26 1.695 2.198 1.629 - 1TET H2 27 1.491 2.186 1.718 - 1TET H3 28 1.168 2.343 2.163 - 1TET H4 29 0.797 2.483 1.946 - 1TET H5 30 0.872 2.374 1.825 - 1TET H6 31 0.927 2.543 1.851 - 1TET H7 32 1.094 2.424 1.745 - 1TET H8 33 1.311 2.395 1.690 - 1TET H9 34 1.362 2.460 2.273 - 1TET H10 35 1.509 2.395 2.462 - 1TET H11 36 1.667 2.201 2.434 - 1TET H12 37 1.512 2.132 2.045 - 1TET H13 38 1.782 2.068 2.301 - 1TET H14 39 1.714 2.010 2.015 - 1TET H15 40 1.696 1.829 2.246 - 1TET H16 41 1.534 1.909 2.214 - 1TET H17 42 1.605 1.908 2.372 - 1TET H18 43 1.583 2.488 2.003 - 1TET H19 44 1.825 2.490 1.926 - 2TET C23 45 1.905 2.033 2.085 - 2TET O3 46 1.976 2.045 2.181 - 2TET C24 47 1.966 2.008 1.950 - 2TET C25 48 1.895 2.017 1.831 - 2TET C26 49 1.958 1.989 1.709 - 2TET C27 50 2.095 1.947 1.705 - 2TET C28 51 2.150 1.919 1.571 - 2TET C29 52 2.282 1.950 1.528 - 2TET C30 53 2.317 1.925 1.396 - 2TET C31 54 2.234 1.867 1.299 - 2TET O4 55 2.284 1.843 1.176 - 2TET C32 56 2.292 1.948 1.081 - 2TET C33 57 2.100 1.828 1.344 - 2TET C34 58 2.058 1.859 1.478 - 2TET C35 59 2.378 2.019 1.620 - 2TET C36 60 2.505 1.962 1.653 - 2TET C37 61 2.585 2.019 1.751 - 2TET C38 62 2.548 2.138 1.814 - 2TET C39 63 2.434 2.202 1.772 - 2TET C40 64 2.347 2.146 1.679 - 2TET C41 65 2.393 2.335 1.844 - 2TET N2 66 2.282 2.313 1.934 - 2TET C42 67 2.365 2.449 1.744 - 2TET C43 68 2.163 1.935 1.829 - 2TET C44 69 2.105 1.976 1.946 - 2TET H20 70 1.790 2.045 1.833 - 2TET H21 71 1.910 2.015 1.615 - 2TET H22 72 2.418 1.949 1.368 - 2TET H23 73 2.357 2.028 1.119 - 2TET H24 74 2.195 1.997 1.068 - 2TET H25 75 2.321 1.915 0.981 - 2TET H26 76 2.026 1.778 1.283 - 2TET H27 77 1.954 1.843 1.500 - 2TET H28 78 2.540 1.867 1.616 - 2TET H29 79 2.685 1.983 1.775 - 2TET H30 80 2.619 2.176 1.887 - 2TET H31 81 2.252 2.194 1.657 - 2TET H32 82 2.477 2.379 1.898 - 2TET H33 83 2.189 2.323 1.894 - 2TET H34 84 2.346 2.547 1.790 - 2TET H35 85 2.276 2.435 1.682 - 2TET H36 86 2.451 2.456 1.678 - 2TET H37 87 2.268 1.910 1.843 - 2TET H38 88 2.163 1.971 2.039 - 3TET C45 89 2.289 2.313 2.072 - 3TET O5 90 2.398 2.291 2.123 - 3TET C46 91 2.176 2.350 2.159 - 3TET C47 92 2.045 2.343 2.125 - 3TET C48 93 1.943 2.386 2.209 - 3TET C49 94 1.974 2.438 2.333 - 3TET C50 95 1.873 2.500 2.412 - 3TET C51 96 1.849 2.469 2.550 - 3TET C52 97 1.744 2.532 2.616 - 3TET C53 98 1.652 2.623 2.553 - 3TET O6 99 1.552 2.674 2.625 - 3TET C54 100 1.486 2.794 2.576 - 3TET C55 101 1.680 2.652 2.418 - 3TET C56 102 1.789 2.596 2.348 - 3TET C57 103 1.930 2.370 2.628 - 3TET C58 104 1.987 2.408 2.750 - 3TET C59 105 2.078 2.320 2.818 - 3TET C60 106 2.103 2.191 2.766 - 3TET C61 107 2.034 2.145 2.655 - 3TET C62 108 1.954 2.239 2.578 - 3TET C63 109 2.052 2.000 2.618 - 3TET N3 110 2.146 1.981 2.512 - 3TET C64 111 1.928 1.928 2.570 - 3TET C65 112 2.106 2.431 2.375 - 3TET C66 113 2.214 2.383 2.296 - 3TET H39 114 2.014 2.320 2.024 - 3TET H40 115 1.843 2.377 2.169 - 3TET H41 116 1.727 2.511 2.720 - 3TET H42 117 1.557 2.864 2.530 - 3TET H43 118 1.434 2.844 2.658 - 3TET H44 119 1.412 2.765 2.501 - 3TET H45 120 1.622 2.720 2.356 - 3TET H46 121 1.801 2.624 2.245 - 3TET H47 122 1.966 2.507 2.790 - 3TET H48 123 2.139 2.343 2.906 - 3TET H49 124 2.165 2.120 2.818 - 3TET H50 125 1.903 2.201 2.490 - 3TET H51 126 2.087 1.947 2.707 - 3TET H52 127 2.208 2.059 2.488 - 3TET H53 128 1.955 1.823 2.555 - 3TET H54 129 1.903 1.963 2.470 - 3TET H55 130 1.851 1.940 2.646 - 3TET H56 131 2.132 2.449 2.479 - 3TET H57 132 2.315 2.373 2.331 - 4TET C67 133 2.217 1.865 2.491 - 4TET O7 134 2.194 1.775 2.570 - 4TET C68 135 2.317 1.848 2.387 - 4TET C69 136 2.328 1.937 2.276 - 4TET C70 137 2.424 1.922 2.175 - 4TET C71 138 2.505 1.809 2.174 - 4TET C72 139 2.606 1.781 2.065 - 4TET C73 140 2.742 1.800 2.100 - 4TET C74 141 2.841 1.760 2.007 - 4TET C75 142 2.803 1.695 1.884 - 4TET O8 143 2.905 1.649 1.808 - 4TET C76 144 2.891 1.642 1.665 - 4TET C77 145 2.669 1.679 1.857 - 4TET C78 146 2.571 1.722 1.946 - 4TET C79 147 2.787 1.866 2.221 - 4TET C80 148 2.882 1.806 2.307 - 4TET C81 149 2.920 1.885 2.418 - 4TET C82 150 2.863 2.006 2.451 - 4TET C83 151 2.768 2.064 2.364 - 4TET C84 152 2.728 1.994 2.251 - 4TET C85 153 2.712 2.200 2.400 - 4TET N4 154 2.568 2.189 2.415 - 4TET C86 155 2.749 2.293 2.290 - 4TET C87 156 2.492 1.718 2.268 - 4TET C88 157 2.402 1.733 2.379 - 4TET H58 158 2.260 2.021 2.275 - 4TET H59 159 2.441 2.005 2.107 - 4TET H60 160 2.948 1.768 2.022 - 4TET H61 161 2.990 1.641 1.619 - 4TET H62 162 2.843 1.731 1.623 - 4TET H63 163 2.831 1.552 1.648 - 4TET H64 164 2.640 1.631 1.764 - 4TET H65 165 2.464 1.715 1.929 - 4TET H66 166 2.919 1.707 2.279 - 4TET H67 167 2.995 1.835 2.479 - 4TET H68 168 2.888 2.055 2.545 - 4TET H69 169 2.652 2.033 2.184 - 4TET H70 170 2.766 2.238 2.488 - 4TET H71 171 2.507 2.182 2.334 - 4TET H72 172 2.856 2.282 2.266 - 4TET H73 173 2.739 2.395 2.327 - 4TET H74 174 2.688 2.274 2.202 - 4TET H75 175 2.549 1.625 2.257 - 4TET H76 176 2.398 1.663 2.462 - 5CAP C89 177 2.047 2.361 1.495 - 5CAP O9 178 1.924 2.321 1.570 - 5CAP H77 179 2.059 2.300 1.404 - 5CAP H78 180 2.141 2.343 1.549 - 5CAP H79 181 2.042 2.468 1.476 - 6CAP C90 182 2.602 2.450 2.801 - 6CAP C91 183 2.494 2.357 2.735 - 6CAP C92 184 2.385 2.452 2.673 - 6CAP C93 185 2.434 2.266 2.842 - 6CAP O10 186 2.563 2.291 2.628 - 6CAP C94 187 2.497 2.225 2.527 - 6CAP O11 188 2.376 2.201 2.522 - 6CAP H80 189 2.551 2.498 2.885 - 6CAP H81 190 2.635 2.527 2.731 - 6CAP H82 191 2.688 2.393 2.835 - 6CAP H83 192 2.423 2.510 2.587 - 6CAP H84 193 2.348 2.528 2.742 - 6CAP H85 194 2.295 2.403 2.634 - 6CAP H86 195 2.388 2.180 2.791 - 6CAP H87 196 2.506 2.230 2.915 - 6CAP H88 197 2.358 2.318 2.901 - 4.34603 4.34603 4.34603 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46000.0 - 197 - 1TET C1 1 1.986 2.523 1.908 - 1TET O1 2 2.072 2.457 1.856 - 1TET C2 3 1.846 2.474 1.884 - 1TET C3 4 1.813 2.378 1.783 - 1TET C4 5 1.680 2.351 1.754 - 1TET C5 6 1.577 2.416 1.825 - 1TET C6 7 1.440 2.382 1.801 - 1TET C7 8 1.352 2.345 1.902 - 1TET C8 9 1.218 2.320 1.878 - 1TET C9 10 1.167 2.328 1.751 - 1TET O2 11 1.031 2.306 1.742 - 1TET C10 12 0.979 2.264 1.616 - 1TET C11 13 1.249 2.376 1.650 - 1TET C12 14 1.388 2.393 1.672 - 1TET C13 15 1.395 2.323 2.041 - 1TET C14 16 1.336 2.396 2.145 - 1TET C15 17 1.373 2.374 2.276 - 1TET C16 18 1.471 2.274 2.309 - 1TET C17 19 1.528 2.204 2.208 - 1TET C18 20 1.491 2.228 2.073 - 1TET C19 21 1.627 2.094 2.245 - 1TET N1 22 1.730 2.079 2.144 - 1TET C20 23 1.554 1.963 2.271 - 1TET C21 24 1.607 2.511 1.922 - 1TET C22 25 1.739 2.539 1.951 - 1TET H1 26 1.894 2.326 1.732 - 1TET H2 27 1.657 2.276 1.678 - 1TET H3 28 1.158 2.298 1.966 - 1TET H4 29 0.871 2.247 1.623 - 1TET H5 30 1.025 2.170 1.585 - 1TET H6 31 1.004 2.338 1.538 - 1TET H7 32 1.204 2.388 1.551 - 1TET H8 33 1.450 2.427 1.591 - 1TET H9 34 1.256 2.467 2.129 - 1TET H10 35 1.335 2.424 2.364 - 1TET H11 36 1.502 2.261 2.412 - 1TET H12 37 1.531 2.174 1.987 - 1TET H13 38 1.678 2.122 2.338 - 1TET H14 39 1.703 2.130 2.060 - 1TET H15 40 1.507 1.934 2.177 - 1TET H16 41 1.471 1.972 2.341 - 1TET H17 42 1.616 1.879 2.302 - 1TET H18 43 1.532 2.562 1.982 - 1TET H19 44 1.766 2.616 2.022 - 2TET C23 45 1.860 2.035 2.145 - 2TET O3 46 1.907 1.995 2.252 - 2TET C24 47 1.931 2.025 2.022 - 2TET C25 48 1.874 2.055 1.899 - 2TET C26 49 1.940 2.024 1.781 - 2TET C27 50 2.070 1.970 1.781 - 2TET C28 51 2.135 1.928 1.650 - 2TET C29 52 2.270 1.951 1.630 - 2TET C30 53 2.318 1.934 1.496 - 2TET C31 54 2.233 1.899 1.389 - 2TET O4 55 2.267 1.883 1.256 - 2TET C32 56 2.382 1.949 1.208 - 2TET C33 57 2.102 1.864 1.423 - 2TET C34 58 2.053 1.878 1.548 - 2TET C35 59 2.365 2.010 1.724 - 2TET C36 60 2.494 1.948 1.740 - 2TET C37 61 2.588 2.008 1.820 - 2TET C38 62 2.563 2.134 1.875 - 2TET C39 63 2.443 2.197 1.866 - 2TET C40 64 2.341 2.133 1.790 - 2TET C41 65 2.412 2.320 1.950 - 2TET N2 66 2.284 2.315 2.013 - 2TET C42 67 2.412 2.449 1.869 - 2TET C43 68 2.128 1.936 1.903 - 2TET C44 69 2.063 1.969 2.022 - 2TET H20 70 1.773 2.095 1.893 - 2TET H21 71 1.889 2.050 1.689 - 2TET H22 72 2.417 1.975 1.478 - 2TET H23 73 2.398 1.914 1.105 - 2TET H24 74 2.471 1.926 1.268 - 2TET H25 75 2.362 2.057 1.208 - 2TET H26 76 2.040 1.829 1.341 - 2TET H27 77 1.946 1.866 1.559 - 2TET H28 78 2.511 1.853 1.689 - 2TET H29 79 2.678 1.952 1.845 - 2TET H30 80 2.629 2.177 1.950 - 2TET H31 81 2.245 2.183 1.773 - 2TET H32 82 2.492 2.336 2.024 - 2TET H33 83 2.205 2.358 1.967 - 2TET H34 84 2.365 2.529 1.926 - 2TET H35 85 2.354 2.428 1.781 - 2TET H36 86 2.517 2.479 1.852 - 2TET H37 87 2.220 1.880 1.912 - 2TET H38 88 2.108 1.954 2.119 - 3TET C45 89 2.268 2.275 2.151 - 3TET O5 90 2.366 2.215 2.203 - 3TET C46 91 2.150 2.311 2.224 - 3TET C47 92 2.029 2.315 2.155 - 3TET C48 93 1.915 2.357 2.226 - 3TET C49 94 1.908 2.387 2.358 - 3TET C50 95 1.796 2.450 2.433 - 3TET C51 96 1.748 2.415 2.565 - 3TET C52 97 1.640 2.485 2.622 - 3TET C53 98 1.572 2.578 2.544 - 3TET O6 99 1.465 2.660 2.588 - 3TET C54 100 1.368 2.598 2.674 - 3TET C55 101 1.616 2.603 2.414 - 3TET C56 102 1.727 2.546 2.361 - 3TET C57 103 1.809 2.308 2.647 - 3TET C58 104 1.850 2.345 2.774 - 3TET C59 105 1.907 2.258 2.869 - 3TET C60 106 1.915 2.115 2.829 - 3TET C61 107 1.890 2.082 2.699 - 3TET C62 108 1.834 2.178 2.606 - 3TET C63 109 1.915 1.932 2.656 - 3TET N3 110 2.025 1.915 2.565 - 3TET C64 111 1.786 1.884 2.599 - 3TET C65 112 2.029 2.369 2.430 - 3TET C66 113 2.149 2.339 2.364 - 3TET H39 114 2.021 2.300 2.048 - 3TET H40 115 1.826 2.361 2.164 - 3TET H41 116 1.601 2.477 2.723 - 3TET H42 117 1.286 2.666 2.698 - 3TET H43 118 1.411 2.565 2.769 - 3TET H44 119 1.323 2.512 2.623 - 3TET H45 120 1.570 2.674 2.346 - 3TET H46 121 1.754 2.569 2.259 - 3TET H47 122 1.837 2.445 2.812 - 3TET H48 123 1.936 2.290 2.968 - 3TET H49 124 1.958 2.037 2.890 - 3TET H50 125 1.806 2.153 2.504 - 3TET H51 126 1.935 1.880 2.750 - 3TET H52 127 2.008 1.954 2.473 - 3TET H53 128 1.760 1.926 2.502 - 3TET H54 129 1.705 1.907 2.668 - 3TET H55 130 1.789 1.775 2.590 - 3TET H56 131 2.030 2.380 2.538 - 3TET H57 132 2.239 2.343 2.425 - 4TET C67 133 2.115 1.810 2.575 - 4TET O7 134 2.127 1.742 2.679 - 4TET C68 135 2.214 1.796 2.464 - 4TET C69 136 2.267 1.905 2.401 - 4TET C70 137 2.365 1.887 2.306 - 4TET C71 138 2.424 1.762 2.273 - 4TET C72 139 2.520 1.742 2.166 - 4TET C73 140 2.641 1.804 2.171 - 4TET C74 141 2.728 1.795 2.063 - 4TET C75 142 2.691 1.710 1.952 - 4TET O8 143 2.785 1.706 1.848 - 4TET C76 144 2.760 1.599 1.750 - 4TET C77 145 2.565 1.647 1.955 - 4TET C78 146 2.479 1.666 2.059 - 4TET C79 147 2.684 1.876 2.292 - 4TET C80 148 2.739 1.812 2.408 - 4TET C81 149 2.761 1.887 2.523 - 4TET C82 150 2.724 2.022 2.526 - 4TET C83 151 2.693 2.091 2.410 - 4TET C84 152 2.673 2.017 2.296 - 4TET C85 153 2.669 2.244 2.411 - 4TET N4 154 2.785 2.320 2.453 - 4TET C86 155 2.568 2.287 2.509 - 4TET C87 156 2.372 1.651 2.349 - 4TET C88 157 2.264 1.665 2.442 - 4TET H58 158 2.231 2.005 2.421 - 4TET H59 159 2.396 1.974 2.249 - 4TET H60 160 2.824 1.847 2.068 - 4TET H61 161 2.780 1.500 1.790 - 4TET H62 162 2.834 1.625 1.674 - 4TET H63 163 2.660 1.599 1.707 - 4TET H64 164 2.529 1.593 1.868 - 4TET H65 165 2.384 1.614 2.057 - 4TET H66 166 2.771 1.709 2.401 - 4TET H67 167 2.815 1.852 2.611 - 4TET H68 168 2.743 2.080 2.615 - 4TET H69 169 2.643 2.071 2.206 - 4TET H70 170 2.633 2.274 2.311 - 4TET H71 171 2.823 2.300 2.546 - 4TET H72 172 2.607 2.278 2.612 - 4TET H73 173 2.472 2.238 2.499 - 4TET H74 174 2.542 2.391 2.492 - 4TET H75 175 2.417 1.552 2.338 - 4TET H76 176 2.225 1.583 2.501 - 5CAP C89 177 2.139 2.693 1.966 - 5CAP O9 178 2.007 2.637 1.980 - 5CAP H77 179 2.175 2.676 1.864 - 5CAP H78 180 2.213 2.645 2.032 - 5CAP H79 181 2.143 2.799 1.990 - 6CAP C90 182 2.983 2.546 2.156 - 6CAP C91 183 2.948 2.396 2.135 - 6CAP C92 184 3.071 2.310 2.137 - 6CAP C93 185 2.880 2.396 2.001 - 6CAP O10 186 2.849 2.362 2.232 - 6CAP C94 187 2.881 2.351 2.364 - 6CAP O11 188 2.994 2.358 2.415 - 6CAP H80 189 2.893 2.607 2.146 - 6CAP H81 190 3.057 2.577 2.080 - 6CAP H82 191 3.024 2.557 2.256 - 6CAP H83 192 3.117 2.318 2.039 - 6CAP H84 193 3.037 2.207 2.152 - 6CAP H85 194 3.136 2.356 2.212 - 6CAP H86 195 2.802 2.471 1.992 - 6CAP H87 196 2.958 2.416 1.925 - 6CAP H88 197 2.833 2.300 1.979 - 4.34735 4.34735 4.34735 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54000.0 - 197 - 1TET C1 1 2.015 2.376 1.588 - 1TET O1 2 2.109 2.367 1.673 - 1TET C2 3 1.894 2.449 1.623 - 1TET C3 4 1.778 2.448 1.541 - 1TET C4 5 1.664 2.526 1.580 - 1TET C5 6 1.664 2.604 1.698 - 1TET C6 7 1.551 2.694 1.732 - 1TET C7 8 1.502 2.700 1.863 - 1TET C8 9 1.399 2.791 1.891 - 1TET C9 10 1.345 2.875 1.796 - 1TET O2 11 1.242 2.956 1.846 - 1TET C10 12 1.162 3.023 1.744 - 1TET C11 13 1.394 2.862 1.664 - 1TET C12 14 1.496 2.777 1.633 - 1TET C13 15 1.549 2.616 1.979 - 1TET C14 16 1.616 2.682 2.093 - 1TET C15 17 1.664 2.602 2.202 - 1TET C16 18 1.639 2.461 2.209 - 1TET C17 19 1.571 2.396 2.103 - 1TET C18 20 1.529 2.475 1.988 - 1TET C19 21 1.548 2.247 2.131 - 1TET N1 22 1.614 2.172 2.019 - 1TET C20 23 1.398 2.216 2.135 - 1TET C21 24 1.788 2.605 1.775 - 1TET C22 25 1.898 2.529 1.742 - 1TET H1 26 1.777 2.384 1.453 - 1TET H2 27 1.577 2.528 1.515 - 1TET H3 28 1.358 2.807 1.990 - 1TET H4 29 1.116 2.950 1.676 - 1TET H5 30 1.212 3.098 1.681 - 1TET H6 31 1.077 3.070 1.795 - 1TET H7 32 1.378 2.934 1.583 - 1TET H8 33 1.541 2.764 1.536 - 1TET H9 34 1.635 2.789 2.083 - 1TET H10 35 1.716 2.648 2.286 - 1TET H11 36 1.686 2.403 2.288 - 1TET H12 37 1.483 2.421 1.906 - 1TET H13 38 1.595 2.214 2.224 - 1TET H14 39 1.658 2.232 1.948 - 1TET H15 40 1.351 2.285 2.206 - 1TET H16 41 1.397 2.110 2.159 - 1TET H17 42 1.348 2.240 2.041 - 1TET H18 43 1.792 2.669 1.862 - 1TET H19 44 1.985 2.533 1.806 - 2TET C23 45 1.666 2.042 2.029 - 2TET O3 46 1.636 1.963 2.113 - 2TET C24 47 1.761 2.008 1.922 - 2TET C25 48 1.763 2.079 1.796 - 2TET C26 49 1.850 2.047 1.692 - 2TET C27 50 1.940 1.939 1.706 - 2TET C28 51 2.029 1.915 1.595 - 2TET C29 52 2.169 1.898 1.601 - 2TET C30 53 2.232 1.879 1.479 - 2TET C31 54 2.178 1.867 1.352 - 2TET O4 55 2.249 1.837 1.240 - 2TET C32 56 2.364 1.913 1.211 - 2TET C33 57 2.038 1.880 1.345 - 2TET C34 58 1.969 1.907 1.464 - 2TET C35 59 2.250 1.890 1.724 - 2TET C36 60 2.340 1.784 1.738 - 2TET C37 61 2.422 1.781 1.853 - 2TET C38 62 2.420 1.887 1.949 - 2TET C39 63 2.337 1.994 1.927 - 2TET C40 64 2.245 1.991 1.822 - 2TET C41 65 2.340 2.116 2.020 - 2TET N2 66 2.229 2.099 2.113 - 2TET C42 67 2.339 2.247 1.939 - 2TET C43 68 1.937 1.865 1.825 - 2TET C44 69 1.849 1.898 1.936 - 2TET H20 70 1.704 2.168 1.775 - 2TET H21 71 1.851 2.104 1.600 - 2TET H22 72 2.340 1.859 1.485 - 2TET H23 73 2.353 2.012 1.257 - 2TET H24 74 2.372 1.930 1.102 - 2TET H25 75 2.452 1.860 1.248 - 2TET H26 76 1.986 1.869 1.250 - 2TET H27 77 1.862 1.921 1.449 - 2TET H28 78 2.344 1.703 1.667 - 2TET H29 79 2.486 1.693 1.864 - 2TET H30 80 2.473 1.870 2.042 - 2TET H31 81 2.172 2.069 1.803 - 2TET H32 82 2.435 2.105 2.075 - 2TET H33 83 2.147 2.047 2.081 - 2TET H34 84 2.249 2.261 1.877 - 2TET H35 85 2.417 2.257 1.862 - 2TET H36 86 2.340 2.332 2.007 - 2TET H37 87 2.001 1.778 1.834 - 2TET H38 88 1.851 1.838 2.027 - 3TET C45 89 2.228 2.127 2.245 - 3TET O5 90 2.320 2.199 2.284 - 3TET C46 91 2.118 2.094 2.336 - 3TET C47 92 1.995 2.039 2.287 - 3TET C48 93 1.887 2.017 2.365 - 3TET C49 94 1.886 2.046 2.501 - 3TET C50 95 1.765 2.014 2.583 - 3TET C51 96 1.768 1.986 2.724 - 3TET C52 97 1.650 1.951 2.788 - 3TET C53 98 1.524 1.944 2.733 - 3TET O6 99 1.411 1.908 2.794 - 3TET C54 100 1.407 1.910 2.938 - 3TET C55 101 1.520 1.974 2.592 - 3TET C56 102 1.635 2.012 2.523 - 3TET C57 103 1.896 1.974 2.802 - 3TET C58 104 1.919 2.062 2.906 - 3TET C59 105 2.033 2.049 2.986 - 3TET C60 106 2.126 1.951 2.960 - 3TET C61 107 2.103 1.858 2.856 - 3TET C62 108 1.987 1.871 2.775 - 3TET C63 109 2.199 1.745 2.846 - 3TET N3 110 2.299 1.774 2.741 - 3TET C64 111 2.139 1.619 2.813 - 3TET C65 112 1.998 2.108 2.555 - 3TET C66 113 2.113 2.125 2.477 - 3TET H39 114 1.984 2.021 2.180 - 3TET H40 115 1.801 1.979 2.311 - 3TET H41 116 1.672 1.917 2.888 - 3TET H42 117 1.302 1.909 2.968 - 3TET H43 118 1.464 1.995 2.977 - 3TET H44 119 1.448 1.817 2.977 - 3TET H45 120 1.420 1.973 2.546 - 3TET H46 121 1.618 2.039 2.420 - 3TET H47 122 1.855 2.144 2.939 - 3TET H48 123 2.045 2.118 3.069 - 3TET H49 124 2.210 1.951 3.029 - 3TET H50 125 1.973 1.796 2.698 - 3TET H51 126 2.248 1.734 2.943 - 3TET H52 127 2.261 1.814 2.656 - 3TET H53 128 2.206 1.534 2.831 - 3TET H54 129 2.117 1.624 2.705 - 3TET H55 130 2.051 1.598 2.874 - 3TET H56 131 2.005 2.145 2.657 - 3TET H57 132 2.202 2.174 2.517 - 4TET C67 133 2.423 1.713 2.726 - 4TET O7 134 2.459 1.643 2.817 - 4TET C68 135 2.496 1.728 2.597 - 4TET C69 136 2.459 1.841 2.511 - 4TET C70 137 2.513 1.850 2.382 - 4TET C71 138 2.596 1.756 2.336 - 4TET C72 139 2.662 1.766 2.208 - 4TET C73 140 2.714 1.887 2.161 - 4TET C74 141 2.768 1.888 2.037 - 4TET C75 142 2.784 1.769 1.954 - 4TET O8 143 2.847 1.773 1.832 - 4TET C76 144 2.962 1.859 1.819 - 4TET C77 145 2.728 1.648 2.004 - 4TET C78 146 2.668 1.649 2.127 - 4TET C79 147 2.733 2.016 2.238 - 4TET C80 148 2.778 2.017 2.367 - 4TET C81 149 2.789 2.130 2.444 - 4TET C82 150 2.753 2.252 2.393 - 4TET C83 151 2.703 2.257 2.262 - 4TET C84 152 2.697 2.139 2.187 - 4TET C85 153 2.660 2.389 2.199 - 4TET N4 154 2.517 2.407 2.230 - 4TET C86 155 2.676 2.396 2.044 - 4TET C87 156 2.639 1.653 2.418 - 4TET C88 157 2.588 1.638 2.547 - 4TET H58 158 2.388 1.914 2.550 - 4TET H59 159 2.481 1.933 2.320 - 4TET H60 160 2.804 1.986 2.008 - 4TET H61 161 2.995 1.886 1.920 - 4TET H62 162 2.949 1.953 1.764 - 4TET H63 163 3.040 1.803 1.768 - 4TET H64 164 2.736 1.560 1.942 - 4TET H65 165 2.629 1.556 2.168 - 4TET H66 166 2.809 1.921 2.411 - 4TET H67 167 2.846 2.120 2.536 - 4TET H68 168 2.768 2.342 2.452 - 4TET H69 169 2.658 2.139 2.086 - 4TET H70 170 2.716 2.469 2.249 - 4TET H71 171 2.459 2.324 2.234 - 4TET H72 172 2.653 2.497 2.009 - 4TET H73 173 2.605 2.333 1.991 - 4TET H74 174 2.775 2.363 2.012 - 4TET H75 175 2.713 1.581 2.387 - 4TET H76 176 2.628 1.563 2.615 - 5CAP C89 177 2.145 2.268 1.425 - 5CAP O9 178 2.024 2.335 1.462 - 5CAP H77 179 2.237 2.326 1.428 - 5CAP H78 180 2.142 2.232 1.322 - 5CAP H79 181 2.156 2.178 1.486 - 6CAP C90 182 2.597 2.858 2.184 - 6CAP C91 183 2.485 2.767 2.248 - 6CAP C92 184 2.353 2.806 2.180 - 6CAP C93 185 2.491 2.787 2.401 - 6CAP O10 186 2.523 2.628 2.210 - 6CAP C94 187 2.451 2.524 2.240 - 6CAP O11 188 2.333 2.522 2.281 - 6CAP H80 189 2.695 2.829 2.223 - 6CAP H81 190 2.578 2.960 2.218 - 6CAP H82 191 2.598 2.856 2.075 - 6CAP H83 192 2.264 2.756 2.219 - 6CAP H84 193 2.361 2.791 2.072 - 6CAP H85 194 2.339 2.914 2.198 - 6CAP H86 195 2.434 2.878 2.422 - 6CAP H87 196 2.448 2.704 2.459 - 6CAP H88 197 2.595 2.804 2.431 - 4.34525 4.34525 4.34525 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56000.0 - 197 - 1TET C1 1 1.395 2.881 1.970 - 1TET O1 2 1.309 2.966 1.958 - 1TET C2 3 1.353 2.747 1.938 - 1TET C3 4 1.449 2.639 1.945 - 1TET C4 5 1.413 2.506 1.932 - 1TET C5 6 1.283 2.470 1.904 - 1TET C6 7 1.244 2.324 1.872 - 1TET C7 8 1.299 2.214 1.943 - 1TET C8 9 1.273 2.090 1.895 - 1TET C9 10 1.180 2.065 1.796 - 1TET O2 11 1.162 1.931 1.770 - 1TET C10 12 1.050 1.886 1.691 - 1TET C11 13 1.128 2.172 1.725 - 1TET C12 14 1.164 2.302 1.761 - 1TET C13 15 1.384 2.226 2.066 - 1TET C14 16 1.341 2.307 2.178 - 1TET C15 17 1.421 2.318 2.294 - 1TET C16 18 1.536 2.245 2.301 - 1TET C17 19 1.584 2.168 2.193 - 1TET C18 20 1.514 2.169 2.075 - 1TET C19 21 1.706 2.086 2.220 - 1TET N1 22 1.800 2.116 2.110 - 1TET C20 23 1.669 1.942 2.228 - 1TET C21 24 1.187 2.574 1.894 - 1TET C22 25 1.220 2.705 1.914 - 1TET H1 26 1.549 2.668 1.973 - 1TET H2 27 1.490 2.430 1.945 - 1TET H3 28 1.314 2.003 1.945 - 1TET H4 29 1.051 1.776 1.692 - 1TET H5 30 1.070 1.924 1.590 - 1TET H6 31 0.956 1.928 1.729 - 1TET H7 32 1.068 2.152 1.636 - 1TET H8 33 1.137 2.381 1.692 - 1TET H9 34 1.253 2.369 2.166 - 1TET H10 35 1.390 2.381 2.377 - 1TET H11 36 1.586 2.237 2.397 - 1TET H12 37 1.546 2.107 1.991 - 1TET H13 38 1.748 2.118 2.316 - 1TET H14 39 1.751 2.123 2.021 - 1TET H15 40 1.605 1.917 2.314 - 1TET H16 41 1.763 1.885 2.231 - 1TET H17 42 1.611 1.916 2.139 - 1TET H18 43 1.085 2.554 1.863 - 1TET H19 44 1.143 2.781 1.908 - 2TET C23 45 1.927 2.065 2.099 - 2TET O3 46 1.973 2.016 2.201 - 2TET C24 47 1.996 2.059 1.969 - 2TET C25 48 1.966 2.151 1.873 - 2TET C26 49 2.020 2.140 1.748 - 2TET C27 50 2.118 2.041 1.715 - 2TET C28 51 2.166 2.020 1.579 - 2TET C29 52 2.297 1.987 1.543 - 2TET C30 53 2.323 1.980 1.408 - 2TET C31 54 2.230 1.998 1.307 - 2TET O4 55 2.276 1.983 1.179 - 2TET C32 56 2.198 2.039 1.070 - 2TET C33 57 2.102 2.024 1.334 - 2TET C34 58 2.068 2.032 1.473 - 2TET C35 59 2.406 1.948 1.643 - 2TET C36 60 2.471 1.829 1.635 - 2TET C37 61 2.564 1.795 1.729 - 2TET C38 62 2.601 1.882 1.832 - 2TET C39 63 2.533 2.009 1.847 - 2TET C40 64 2.439 2.041 1.747 - 2TET C41 65 2.565 2.111 1.958 - 2TET N2 66 2.436 2.166 2.009 - 2TET C42 67 2.653 2.218 1.901 - 2TET C43 68 2.152 1.953 1.818 - 2TET C44 69 2.096 1.961 1.948 - 2TET H20 70 1.893 2.230 1.889 - 2TET H21 71 1.990 2.208 1.669 - 2TET H22 72 2.427 1.959 1.383 - 2TET H23 73 2.114 1.968 1.058 - 2TET H24 74 2.255 2.051 0.977 - 2TET H25 75 2.167 2.141 1.094 - 2TET H26 76 2.029 2.046 1.257 - 2TET H27 77 1.963 2.040 1.499 - 2TET H28 78 2.448 1.760 1.555 - 2TET H29 79 2.620 1.703 1.733 - 2TET H30 80 2.677 1.849 1.902 - 2TET H31 81 2.387 2.136 1.743 - 2TET H32 82 2.617 2.053 2.035 - 2TET H33 83 2.346 2.132 1.977 - 2TET H34 84 2.615 2.251 1.804 - 2TET H35 85 2.745 2.168 1.869 - 2TET H36 86 2.665 2.305 1.965 - 2TET H37 87 2.212 1.868 1.789 - 2TET H38 88 2.131 1.894 2.025 - 3TET C45 89 2.433 2.241 2.122 - 3TET O5 90 2.528 2.259 2.201 - 3TET C46 91 2.306 2.310 2.168 - 3TET C47 92 2.192 2.324 2.088 - 3TET C48 93 2.074 2.386 2.136 - 3TET C49 94 2.064 2.449 2.260 - 3TET C50 95 1.937 2.512 2.303 - 3TET C51 96 1.881 2.487 2.433 - 3TET C52 97 1.766 2.549 2.468 - 3TET C53 98 1.698 2.635 2.381 - 3TET O6 99 1.581 2.691 2.421 - 3TET C54 100 1.504 2.773 2.339 - 3TET C55 101 1.749 2.657 2.248 - 3TET C56 102 1.863 2.591 2.212 - 3TET C57 103 1.940 2.405 2.538 - 3TET C58 104 1.966 2.463 2.663 - 3TET C59 105 2.009 2.382 2.770 - 3TET C60 106 2.036 2.246 2.753 - 3TET C61 107 2.013 2.189 2.624 - 3TET C62 108 1.963 2.268 2.519 - 3TET C63 109 2.040 2.043 2.602 - 3TET N3 110 2.144 2.027 2.496 - 3TET C64 111 1.910 1.968 2.558 - 3TET C65 112 2.182 2.436 2.329 - 3TET C66 113 2.298 2.372 2.292 - 3TET H39 114 2.189 2.286 1.987 - 3TET H40 115 1.991 2.393 2.066 - 3TET H41 116 1.716 2.536 2.564 - 3TET H42 117 1.477 2.710 2.254 - 3TET H43 118 1.557 2.864 2.310 - 3TET H44 119 1.413 2.810 2.389 - 3TET H45 120 1.701 2.730 2.183 - 3TET H46 121 1.909 2.601 2.113 - 3TET H47 122 1.952 2.567 2.690 - 3TET H48 123 2.018 2.428 2.867 - 3TET H49 124 2.076 2.185 2.834 - 3TET H50 125 1.941 2.227 2.420 - 3TET H51 126 2.070 2.004 2.699 - 3TET H52 127 2.113 2.012 2.400 - 3TET H53 128 1.842 1.967 2.644 - 3TET H54 129 1.935 1.863 2.541 - 3TET H55 130 1.868 2.007 2.464 - 3TET H56 131 2.184 2.484 2.427 - 3TET H57 132 2.375 2.363 2.368 - 4TET C67 133 2.276 2.000 2.528 - 4TET O7 134 2.312 2.005 2.643 - 4TET C68 135 2.373 1.944 2.429 - 4TET C69 136 2.351 1.941 2.288 - 4TET C70 137 2.435 1.875 2.201 - 4TET C71 138 2.547 1.809 2.248 - 4TET C72 139 2.621 1.726 2.153 - 4TET C73 140 2.766 1.724 2.145 - 4TET C74 141 2.830 1.641 2.045 - 4TET C75 142 2.758 1.561 1.958 - 4TET O8 143 2.836 1.484 1.870 - 4TET C76 144 2.781 1.432 1.751 - 4TET C77 145 2.619 1.562 1.966 - 4TET C78 146 2.556 1.646 2.061 - 4TET C79 147 2.848 1.815 2.230 - 4TET C80 148 2.963 1.760 2.293 - 4TET C81 149 3.042 1.839 2.372 - 4TET C82 150 3.002 1.969 2.400 - 4TET C83 151 2.891 2.031 2.342 - 4TET C84 152 2.820 1.952 2.253 - 4TET C85 153 2.868 2.177 2.362 - 4TET N4 154 2.735 2.213 2.408 - 4TET C86 155 2.900 2.248 2.231 - 4TET C87 156 2.575 1.811 2.384 - 4TET C88 157 2.487 1.874 2.474 - 4TET H58 158 2.268 1.987 2.235 - 4TET H59 159 2.408 1.870 2.097 - 4TET H60 160 2.938 1.636 2.037 - 4TET H61 161 2.696 1.367 1.773 - 4TET H62 162 2.855 1.374 1.696 - 4TET H63 163 2.756 1.507 1.675 - 4TET H64 164 2.572 1.493 1.896 - 4TET H65 165 2.449 1.635 2.070 - 4TET H66 166 2.978 1.652 2.284 - 4TET H67 167 3.128 1.794 2.421 - 4TET H68 168 3.067 2.025 2.466 - 4TET H69 169 2.731 1.990 2.205 - 4TET H70 170 2.948 2.208 2.430 - 4TET H71 171 2.661 2.225 2.340 - 4TET H72 172 2.989 2.203 2.189 - 4TET H73 173 2.911 2.356 2.245 - 4TET H74 174 2.817 2.244 2.159 - 4TET H75 175 2.672 1.772 2.413 - 4TET H76 176 2.509 1.867 2.580 - 5CAP C89 177 1.547 3.048 2.047 - 5CAP O9 178 1.527 2.910 2.005 - 5CAP H77 179 1.483 3.067 2.134 - 5CAP H78 180 1.529 3.121 1.969 - 5CAP H79 181 1.647 3.066 2.085 - 6CAP C90 182 2.610 2.463 2.707 - 6CAP C91 183 2.529 2.341 2.670 - 6CAP C92 184 2.387 2.391 2.660 - 6CAP C93 185 2.538 2.240 2.787 - 6CAP O10 186 2.578 2.290 2.544 - 6CAP C94 187 2.706 2.252 2.529 - 6CAP O11 188 2.791 2.242 2.619 - 6CAP H80 189 2.603 2.542 2.632 - 6CAP H81 190 2.713 2.428 2.724 - 6CAP H82 191 2.563 2.503 2.797 - 6CAP H83 192 2.315 2.310 2.653 - 6CAP H84 193 2.377 2.452 2.570 - 6CAP H85 194 2.362 2.442 2.754 - 6CAP H86 195 2.493 2.265 2.883 - 6CAP H87 196 2.469 2.161 2.761 - 6CAP H88 197 2.642 2.213 2.807 - 4.34679 4.34679 4.34679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64000.0 - 197 - 1TET C1 1 1.951 2.384 1.709 - 1TET O1 2 2.044 2.415 1.781 - 1TET C2 3 1.815 2.382 1.765 - 1TET C3 4 1.709 2.333 1.692 - 1TET C4 5 1.580 2.328 1.733 - 1TET C5 6 1.545 2.393 1.859 - 1TET C6 7 1.401 2.409 1.898 - 1TET C7 8 1.350 2.377 2.027 - 1TET C8 9 1.212 2.395 2.036 - 1TET C9 10 1.129 2.453 1.935 - 1TET O2 11 0.993 2.489 1.959 - 1TET C10 12 0.922 2.409 2.051 - 1TET C11 13 1.183 2.487 1.817 - 1TET C12 14 1.322 2.463 1.796 - 1TET C13 15 1.427 2.335 2.152 - 1TET C14 16 1.403 2.384 2.281 - 1TET C15 17 1.465 2.336 2.395 - 1TET C16 18 1.559 2.229 2.384 - 1TET C17 19 1.584 2.172 2.260 - 1TET C18 20 1.519 2.221 2.146 - 1TET C19 21 1.697 2.071 2.260 - 1TET N1 22 1.752 2.049 2.130 - 1TET C20 23 1.649 1.940 2.320 - 1TET C21 24 1.649 2.437 1.940 - 1TET C22 25 1.785 2.429 1.897 - 1TET H1 26 1.732 2.296 1.592 - 1TET H2 27 1.508 2.275 1.671 - 1TET H3 28 1.177 2.378 2.137 - 1TET H4 29 0.968 2.405 2.150 - 1TET H5 30 0.925 2.306 2.015 - 1TET H6 31 0.817 2.438 2.057 - 1TET H7 32 1.112 2.531 1.746 - 1TET H8 33 1.370 2.500 1.707 - 1TET H9 34 1.329 2.463 2.292 - 1TET H10 35 1.434 2.361 2.496 - 1TET H11 36 1.610 2.185 2.468 - 1TET H12 37 1.541 2.192 2.044 - 1TET H13 38 1.778 2.115 2.321 - 1TET H14 39 1.688 2.030 2.053 - 1TET H15 40 1.609 1.955 2.420 - 1TET H16 41 1.730 1.867 2.322 - 1TET H17 42 1.559 1.900 2.270 - 1TET H18 43 1.619 2.491 2.030 - 1TET H19 44 1.865 2.461 1.963 - 2TET C23 45 1.888 2.017 2.107 - 2TET O3 46 1.955 1.991 2.203 - 2TET C24 47 1.949 2.004 1.975 - 2TET C25 48 1.890 2.061 1.864 - 2TET C26 49 1.950 2.049 1.737 - 2TET C27 50 2.069 1.975 1.720 - 2TET C28 51 2.129 1.959 1.583 - 2TET C29 52 2.266 1.973 1.552 - 2TET C30 53 2.317 1.941 1.422 - 2TET C31 54 2.231 1.907 1.318 - 2TET O4 55 2.266 1.885 1.187 - 2TET C32 56 2.398 1.853 1.164 - 2TET C33 57 2.092 1.904 1.344 - 2TET C34 58 2.044 1.922 1.478 - 2TET C35 59 2.359 2.016 1.652 - 2TET C36 60 2.479 1.939 1.664 - 2TET C37 61 2.573 1.977 1.759 - 2TET C38 62 2.561 2.098 1.831 - 2TET C39 63 2.443 2.178 1.815 - 2TET C40 64 2.341 2.136 1.724 - 2TET C41 65 2.430 2.315 1.889 - 2TET N2 66 2.309 2.325 1.971 - 2TET C42 67 2.421 2.437 1.798 - 2TET C43 68 2.127 1.916 1.830 - 2TET C44 69 2.070 1.932 1.958 - 2TET H20 70 1.793 2.108 1.875 - 2TET H21 71 1.906 2.085 1.645 - 2TET H22 72 2.424 1.947 1.407 - 2TET H23 73 2.417 1.850 1.056 - 2TET H24 74 2.429 1.759 1.210 - 2TET H25 75 2.462 1.930 1.210 - 2TET H26 76 2.019 1.886 1.266 - 2TET H27 77 1.936 1.917 1.494 - 2TET H28 78 2.492 1.853 1.599 - 2TET H29 79 2.667 1.925 1.769 - 2TET H30 80 2.639 2.139 1.893 - 2TET H31 81 2.249 2.193 1.716 - 2TET H32 82 2.517 2.324 1.954 - 2TET H33 83 2.223 2.361 1.930 - 2TET H34 84 2.514 2.436 1.740 - 2TET H35 85 2.423 2.534 1.847 - 2TET H36 86 2.344 2.433 1.720 - 2TET H37 87 2.218 1.856 1.824 - 2TET H38 88 2.123 1.889 2.042 - 3TET C45 89 2.309 2.290 2.106 - 3TET O5 90 2.413 2.255 2.163 - 3TET C46 91 2.182 2.322 2.183 - 3TET C47 92 2.054 2.307 2.130 - 3TET C48 93 1.938 2.347 2.198 - 3TET C49 94 1.951 2.425 2.314 - 3TET C50 95 1.840 2.485 2.386 - 3TET C51 96 1.811 2.463 2.525 - 3TET C52 97 1.699 2.533 2.584 - 3TET C53 98 1.619 2.617 2.512 - 3TET O6 99 1.520 2.690 2.576 - 3TET C54 100 1.393 2.681 2.519 - 3TET C55 101 1.648 2.637 2.372 - 3TET C56 102 1.755 2.575 2.312 - 3TET C57 103 1.875 2.359 2.607 - 3TET C58 104 1.893 2.394 2.744 - 3TET C59 105 1.949 2.300 2.828 - 3TET C60 106 1.985 2.170 2.788 - 3TET C61 107 1.973 2.137 2.653 - 3TET C62 108 1.915 2.230 2.561 - 3TET C63 109 2.015 1.996 2.612 - 3TET N3 110 2.118 2.002 2.507 - 3TET C64 111 1.897 1.916 2.555 - 3TET C65 112 2.078 2.438 2.369 - 3TET C66 113 2.196 2.384 2.310 - 3TET H39 114 2.048 2.252 2.038 - 3TET H40 115 1.840 2.334 2.152 - 3TET H41 116 1.659 2.513 2.682 - 3TET H42 117 1.323 2.647 2.596 - 3TET H43 118 1.379 2.607 2.440 - 3TET H44 119 1.360 2.780 2.487 - 3TET H45 120 1.588 2.698 2.306 - 3TET H46 121 1.771 2.583 2.205 - 3TET H47 122 1.870 2.492 2.785 - 3TET H48 123 1.949 2.327 2.933 - 3TET H49 124 2.018 2.096 2.859 - 3TET H50 125 1.922 2.209 2.455 - 3TET H51 126 2.047 1.946 2.703 - 3TET H52 127 2.086 2.014 2.411 - 3TET H53 128 1.879 1.954 2.454 - 3TET H54 129 1.808 1.923 2.618 - 3TET H55 130 1.921 1.810 2.555 - 3TET H56 131 2.103 2.496 2.457 - 3TET H57 132 2.294 2.385 2.356 - 4TET C67 133 2.244 1.954 2.524 - 4TET O7 134 2.277 1.926 2.641 - 4TET C68 135 2.328 1.913 2.408 - 4TET C69 136 2.292 1.930 2.273 - 4TET C70 137 2.377 1.885 2.167 - 4TET C71 138 2.502 1.828 2.192 - 4TET C72 139 2.585 1.780 2.083 - 4TET C73 140 2.721 1.812 2.070 - 4TET C74 141 2.788 1.767 1.950 - 4TET C75 142 2.724 1.685 1.858 - 4TET O8 143 2.779 1.624 1.747 - 4TET C76 144 2.924 1.623 1.747 - 4TET C77 145 2.586 1.650 1.884 - 4TET C78 146 2.520 1.700 1.992 - 4TET C79 147 2.798 1.895 2.152 - 4TET C80 148 2.931 1.855 2.180 - 4TET C81 149 3.018 1.931 2.265 - 4TET C82 150 2.966 2.053 2.308 - 4TET C83 151 2.833 2.095 2.281 - 4TET C84 152 2.748 2.012 2.207 - 4TET C85 153 2.798 2.234 2.330 - 4TET N4 154 2.660 2.247 2.362 - 4TET C86 155 2.834 2.333 2.218 - 4TET C87 156 2.541 1.809 2.327 - 4TET C88 157 2.460 1.851 2.431 - 4TET H58 158 2.199 1.976 2.240 - 4TET H59 159 2.340 1.905 2.067 - 4TET H60 160 2.891 1.794 1.931 - 4TET H61 161 2.955 1.563 1.662 - 4TET H62 162 2.963 1.574 1.838 - 4TET H63 163 2.961 1.725 1.743 - 4TET H64 164 2.534 1.581 1.818 - 4TET H65 165 2.415 1.675 2.008 - 4TET H66 166 2.968 1.760 2.141 - 4TET H67 167 3.121 1.903 2.287 - 4TET H68 168 3.030 2.111 2.373 - 4TET H69 169 2.649 2.048 2.179 - 4TET H70 170 2.866 2.248 2.416 - 4TET H71 171 2.583 2.203 2.308 - 4TET H72 172 2.746 2.335 2.153 - 4TET H73 173 2.921 2.291 2.167 - 4TET H74 174 2.864 2.431 2.256 - 4TET H75 175 2.637 1.765 2.353 - 4TET H76 176 2.494 1.842 2.533 - 5CAP C89 177 2.090 2.347 1.518 - 5CAP O9 178 1.967 2.335 1.588 - 5CAP H77 179 2.160 2.417 1.565 - 5CAP H78 180 2.072 2.397 1.422 - 5CAP H79 181 2.129 2.246 1.500 - 6CAP C90 182 2.300 2.279 2.663 - 6CAP C91 183 2.447 2.312 2.653 - 6CAP C92 184 2.521 2.231 2.769 - 6CAP C93 185 2.465 2.469 2.666 - 6CAP O10 186 2.488 2.259 2.528 - 6CAP C94 187 2.620 2.277 2.494 - 6CAP O11 188 2.705 2.322 2.567 - 6CAP H80 189 2.254 2.299 2.566 - 6CAP H81 190 2.258 2.336 2.746 - 6CAP H82 191 2.276 2.174 2.678 - 6CAP H83 192 2.459 2.233 2.860 - 6CAP H84 193 2.620 2.273 2.788 - 6CAP H85 194 2.547 2.129 2.743 - 6CAP H86 195 2.408 2.528 2.594 - 6CAP H87 196 2.429 2.498 2.765 - 6CAP H88 197 2.570 2.497 2.652 - 4.34411 4.34411 4.34411 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68000.0 - 197 - 1TET C1 1 1.697 2.131 1.574 - 1TET O1 2 1.753 2.234 1.533 - 1TET C2 3 1.581 2.142 1.664 - 1TET C3 4 1.498 2.032 1.687 - 1TET C4 5 1.386 2.042 1.771 - 1TET C5 6 1.355 2.168 1.828 - 1TET C6 7 1.237 2.180 1.912 - 1TET C7 8 1.236 2.253 2.032 - 1TET C8 9 1.114 2.269 2.108 - 1TET C9 10 0.996 2.204 2.070 - 1TET O2 11 0.892 2.217 2.157 - 1TET C10 12 0.788 2.120 2.151 - 1TET C11 13 1.000 2.139 1.949 - 1TET C12 14 1.114 2.132 1.872 - 1TET C13 15 1.349 2.301 2.101 - 1TET C14 16 1.360 2.437 2.137 - 1TET C15 17 1.477 2.494 2.192 - 1TET C16 18 1.590 2.413 2.204 - 1TET C17 19 1.588 2.276 2.187 - 1TET C18 20 1.465 2.222 2.134 - 1TET C19 21 1.717 2.201 2.211 - 1TET N1 22 1.802 2.211 2.092 - 1TET C20 23 1.687 2.057 2.238 - 1TET C21 24 1.437 2.281 1.800 - 1TET C22 25 1.543 2.267 1.714 - 1TET H1 26 1.522 1.935 1.645 - 1TET H2 27 1.322 1.957 1.794 - 1TET H3 28 1.120 2.317 2.205 - 1TET H4 29 0.716 2.130 2.233 - 1TET H5 30 0.825 2.018 2.142 - 1TET H6 31 0.740 2.144 2.055 - 1TET H7 32 0.908 2.107 1.902 - 1TET H8 33 1.112 2.086 1.773 - 1TET H9 34 1.277 2.505 2.115 - 1TET H10 35 1.487 2.601 2.206 - 1TET H11 36 1.676 2.470 2.238 - 1TET H12 37 1.459 2.117 2.108 - 1TET H13 38 1.765 2.247 2.299 - 1TET H14 39 1.764 2.259 2.011 - 1TET H15 40 1.641 2.002 2.156 - 1TET H16 41 1.629 2.051 2.331 - 1TET H17 42 1.780 2.001 2.256 - 1TET H18 43 1.409 2.377 1.842 - 1TET H19 44 1.603 2.352 1.683 - 2TET C23 45 1.929 2.155 2.072 - 2TET O3 46 1.991 2.124 2.172 - 2TET C24 47 1.994 2.156 1.935 - 2TET C25 48 1.975 2.261 1.853 - 2TET C26 49 2.038 2.275 1.730 - 2TET C27 50 2.122 2.173 1.685 - 2TET C28 51 2.187 2.184 1.552 - 2TET C29 52 2.323 2.165 1.525 - 2TET C30 53 2.371 2.181 1.392 - 2TET C31 54 2.283 2.220 1.288 - 2TET O4 55 2.352 2.238 1.174 - 2TET C32 56 2.271 2.250 1.056 - 2TET C33 57 2.147 2.235 1.318 - 2TET C34 58 2.100 2.215 1.448 - 2TET C35 59 2.420 2.115 1.629 - 2TET C36 60 2.473 1.989 1.620 - 2TET C37 61 2.554 1.933 1.713 - 2TET C38 62 2.581 2.008 1.830 - 2TET C39 63 2.536 2.144 1.841 - 2TET C40 64 2.447 2.192 1.742 - 2TET C41 65 2.583 2.223 1.960 - 2TET N2 66 2.468 2.252 2.038 - 2TET C42 67 2.659 2.357 1.926 - 2TET C43 68 2.141 2.061 1.765 - 2TET C44 69 2.084 2.055 1.895 - 2TET H20 70 1.905 2.336 1.887 - 2TET H21 71 2.012 2.358 1.665 - 2TET H22 72 2.471 2.164 1.355 - 2TET H23 73 2.325 2.279 0.966 - 2TET H24 74 2.198 2.329 1.074 - 2TET H25 75 2.215 2.157 1.041 - 2TET H26 76 2.070 2.256 1.243 - 2TET H27 77 1.994 2.223 1.469 - 2TET H28 78 2.450 1.938 1.528 - 2TET H29 79 2.594 1.834 1.698 - 2TET H30 80 2.637 1.966 1.912 - 2TET H31 81 2.409 2.294 1.746 - 2TET H32 82 2.655 2.162 2.018 - 2TET H33 83 2.386 2.273 1.980 - 2TET H34 84 2.598 2.411 1.854 - 2TET H35 85 2.750 2.326 1.875 - 2TET H36 86 2.685 2.411 2.018 - 2TET H37 87 2.208 1.980 1.737 - 2TET H38 88 2.110 1.971 1.959 - 3TET C45 89 2.461 2.291 2.169 - 3TET O5 90 2.554 2.277 2.242 - 3TET C46 91 2.332 2.357 2.218 - 3TET C47 92 2.226 2.372 2.127 - 3TET C48 93 2.108 2.439 2.165 - 3TET C49 94 2.098 2.496 2.292 - 3TET C50 95 1.974 2.566 2.328 - 3TET C51 96 1.903 2.547 2.447 - 3TET C52 97 1.787 2.630 2.465 - 3TET C53 98 1.744 2.731 2.373 - 3TET O6 99 1.623 2.795 2.388 - 3TET C54 100 1.531 2.752 2.493 - 3TET C55 101 1.819 2.743 2.255 - 3TET C56 102 1.930 2.661 2.232 - 3TET C57 103 1.942 2.453 2.552 - 3TET C58 104 1.963 2.501 2.682 - 3TET C59 105 1.988 2.415 2.792 - 3TET C60 106 1.995 2.274 2.771 - 3TET C61 107 1.976 2.223 2.645 - 3TET C62 108 1.953 2.312 2.538 - 3TET C63 109 1.993 2.081 2.620 - 3TET N3 110 2.094 2.058 2.519 - 3TET C64 111 1.868 2.020 2.581 - 3TET C65 112 2.205 2.489 2.375 - 3TET C66 113 2.321 2.416 2.345 - 3TET H39 114 2.231 2.337 2.024 - 3TET H40 115 2.028 2.437 2.091 - 3TET H41 116 1.736 2.617 2.559 - 3TET H42 117 1.511 2.647 2.473 - 3TET H43 118 1.435 2.803 2.484 - 3TET H44 119 1.581 2.777 2.588 - 3TET H45 120 1.785 2.815 2.180 - 3TET H46 121 1.974 2.669 2.134 - 3TET H47 122 1.954 2.608 2.701 - 3TET H48 123 1.990 2.452 2.893 - 3TET H49 124 2.016 2.225 2.866 - 3TET H50 125 1.937 2.273 2.437 - 3TET H51 126 2.031 2.041 2.715 - 3TET H52 127 2.068 2.074 2.422 - 3TET H53 128 1.798 2.026 2.666 - 3TET H54 129 1.864 1.914 2.555 - 3TET H55 130 1.825 2.085 2.504 - 3TET H56 131 2.198 2.534 2.474 - 3TET H57 132 2.395 2.401 2.422 - 4TET C67 133 2.200 1.972 2.535 - 4TET O7 134 2.220 1.928 2.652 - 4TET C68 135 2.288 1.933 2.422 - 4TET C69 136 2.285 1.991 2.292 - 4TET C70 137 2.369 1.942 2.186 - 4TET C71 138 2.466 1.839 2.205 - 4TET C72 139 2.555 1.778 2.110 - 4TET C73 140 2.697 1.755 2.119 - 4TET C74 141 2.768 1.684 2.020 - 4TET C75 142 2.698 1.635 1.909 - 4TET O8 143 2.758 1.565 1.805 - 4TET C76 144 2.884 1.503 1.833 - 4TET C77 145 2.564 1.660 1.896 - 4TET C78 146 2.494 1.727 1.999 - 4TET C79 147 2.780 1.808 2.227 - 4TET C80 148 2.871 1.722 2.289 - 4TET C81 149 2.952 1.771 2.382 - 4TET C82 150 2.947 1.898 2.429 - 4TET C83 151 2.857 1.986 2.375 - 4TET C84 152 2.768 1.942 2.274 - 4TET C85 153 2.854 2.128 2.433 - 4TET N4 154 2.715 2.173 2.458 - 4TET C86 155 2.924 2.222 2.335 - 4TET C87 156 2.482 1.794 2.342 - 4TET C88 157 2.397 1.837 2.441 - 4TET H58 158 2.210 2.069 2.280 - 4TET H59 159 2.344 1.982 2.089 - 4TET H60 160 2.876 1.680 2.026 - 4TET H61 161 2.965 1.576 1.839 - 4TET H62 162 2.905 1.437 1.747 - 4TET H63 163 2.877 1.449 1.927 - 4TET H64 164 2.509 1.620 1.811 - 4TET H65 165 2.388 1.738 1.979 - 4TET H66 166 2.889 1.618 2.261 - 4TET H67 167 3.024 1.704 2.427 - 4TET H68 168 3.019 1.924 2.507 - 4TET H69 169 2.700 2.015 2.230 - 4TET H70 170 2.912 2.126 2.526 - 4TET H71 171 2.650 2.201 2.384 - 4TET H72 172 2.869 2.225 2.240 - 4TET H73 173 3.025 2.181 2.320 - 4TET H74 174 2.930 2.324 2.372 - 4TET H75 175 2.541 1.705 2.364 - 4TET H76 176 2.404 1.784 2.535 - 5CAP C89 177 1.795 1.996 1.414 - 5CAP O9 178 1.729 2.003 1.538 - 5CAP H77 179 1.877 2.068 1.409 - 5CAP H78 180 1.727 2.019 1.331 - 5CAP H79 181 1.839 1.898 1.394 - 6CAP C90 182 2.346 2.336 2.678 - 6CAP C91 183 2.483 2.287 2.721 - 6CAP C92 184 2.458 2.156 2.798 - 6CAP C93 185 2.545 2.397 2.806 - 6CAP O10 186 2.549 2.268 2.595 - 6CAP C94 187 2.663 2.202 2.586 - 6CAP O11 188 2.733 2.164 2.679 - 6CAP H80 189 2.281 2.350 2.765 - 6CAP H81 190 2.302 2.268 2.604 - 6CAP H82 191 2.357 2.436 2.637 - 6CAP H83 192 2.362 2.159 2.851 - 6CAP H84 193 2.540 2.136 2.868 - 6CAP H85 194 2.455 2.069 2.733 - 6CAP H86 195 2.497 2.397 2.904 - 6CAP H87 196 2.651 2.382 2.826 - 6CAP H88 197 2.536 2.495 2.757 - 4.33135 4.33135 4.33135 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88000.0 - 197 - 1TET C1 1 1.183 2.164 1.588 - 1TET O1 2 1.093 2.241 1.581 - 1TET C2 3 1.195 2.079 1.704 - 1TET C3 4 1.319 2.021 1.733 - 1TET C4 5 1.340 1.936 1.842 - 1TET C5 6 1.233 1.924 1.933 - 1TET C6 7 1.257 1.849 2.049 - 1TET C7 8 1.364 1.876 2.142 - 1TET C8 9 1.372 1.790 2.262 - 1TET C9 10 1.285 1.688 2.284 - 1TET O2 11 1.301 1.616 2.399 - 1TET C10 12 1.188 1.545 2.453 - 1TET C11 13 1.189 1.661 2.188 - 1TET C12 14 1.171 1.739 2.073 - 1TET C13 15 1.452 1.982 2.126 - 1TET C14 16 1.412 2.115 2.116 - 1TET C15 17 1.495 2.227 2.102 - 1TET C16 18 1.628 2.203 2.099 - 1TET C17 19 1.676 2.073 2.115 - 1TET C18 20 1.587 1.964 2.137 - 1TET C19 21 1.827 2.056 2.134 - 1TET N1 22 1.898 2.121 2.025 - 1TET C20 23 1.878 1.918 2.128 - 1TET C21 24 1.106 1.992 1.913 - 1TET C22 25 1.090 2.071 1.797 - 1TET H1 26 1.407 2.028 1.669 - 1TET H2 27 1.431 1.879 1.858 - 1TET H3 28 1.449 1.811 2.337 - 1TET H4 29 1.157 1.470 2.379 - 1TET H5 30 1.101 1.611 2.465 - 1TET H6 31 1.210 1.501 2.550 - 1TET H7 32 1.120 1.579 2.201 - 1TET H8 33 1.089 1.709 2.008 - 1TET H9 34 1.304 2.132 2.118 - 1TET H10 35 1.450 2.326 2.096 - 1TET H11 36 1.688 2.293 2.094 - 1TET H12 37 1.632 1.870 2.166 - 1TET H13 38 1.852 2.101 2.231 - 1TET H14 39 1.885 2.080 1.931 - 1TET H15 40 1.839 1.868 2.217 - 1TET H16 41 1.986 1.910 2.142 - 1TET H17 42 1.855 1.862 2.036 - 1TET H18 43 1.024 1.994 1.983 - 1TET H19 44 1.005 2.137 1.786 - 2TET C23 45 1.976 2.231 2.036 - 2TET O3 46 1.982 2.303 2.135 - 2TET C24 47 2.064 2.263 1.925 - 2TET C25 48 2.106 2.391 1.883 - 2TET C26 49 2.195 2.417 1.773 - 2TET C27 50 2.255 2.316 1.706 - 2TET C28 51 2.347 2.348 1.589 - 2TET C29 52 2.461 2.274 1.564 - 2TET C30 53 2.535 2.310 1.452 - 2TET C31 54 2.506 2.417 1.362 - 2TET O4 55 2.583 2.436 1.253 - 2TET C32 56 2.554 2.537 1.149 - 2TET C33 57 2.387 2.490 1.389 - 2TET C34 58 2.319 2.462 1.507 - 2TET C35 59 2.519 2.165 1.644 - 2TET C36 60 2.539 2.029 1.599 - 2TET C37 61 2.599 1.933 1.678 - 2TET C38 62 2.642 1.967 1.812 - 2TET C39 63 2.626 2.099 1.859 - 2TET C40 64 2.572 2.194 1.772 - 2TET C41 65 2.656 2.139 2.005 - 2TET N2 66 2.542 2.221 2.041 - 2TET C42 67 2.791 2.213 2.019 - 2TET C43 68 2.213 2.186 1.738 - 2TET C44 69 2.125 2.162 1.848 - 2TET H20 70 2.069 2.474 1.943 - 2TET H21 71 2.236 2.512 1.741 - 2TET H22 72 2.626 2.252 1.444 - 2TET H23 73 2.501 2.623 1.192 - 2TET H24 74 2.498 2.482 1.072 - 2TET H25 75 2.647 2.571 1.103 - 2TET H26 76 2.357 2.570 1.322 - 2TET H27 77 2.232 2.525 1.524 - 2TET H28 78 2.517 2.000 1.496 - 2TET H29 79 2.617 1.829 1.653 - 2TET H30 80 2.690 1.893 1.875 - 2TET H31 81 2.570 2.298 1.803 - 2TET H32 82 2.657 2.043 2.056 - 2TET H33 83 2.474 2.233 1.966 - 2TET H34 84 2.877 2.146 2.014 - 2TET H35 85 2.803 2.261 2.116 - 2TET H36 86 2.807 2.286 1.937 - 2TET H37 87 2.260 2.108 1.680 - 2TET H38 88 2.094 2.059 1.868 - 3TET C45 89 2.523 2.269 2.169 - 3TET O5 90 2.575 2.209 2.262 - 3TET C46 91 2.420 2.377 2.193 - 3TET C47 92 2.363 2.443 2.084 - 3TET C48 93 2.285 2.563 2.110 - 3TET C49 94 2.264 2.608 2.240 - 3TET C50 95 2.197 2.742 2.259 - 3TET C51 96 2.114 2.774 2.372 - 3TET C52 97 2.062 2.906 2.383 - 3TET C53 98 2.089 3.004 2.294 - 3TET O6 99 2.046 3.126 2.324 - 3TET C54 100 2.015 3.219 2.220 - 3TET C55 101 2.170 2.975 2.184 - 3TET C56 102 2.222 2.846 2.172 - 3TET C57 103 2.067 2.676 2.468 - 3TET C58 104 2.080 2.703 2.604 - 3TET C59 105 2.039 2.619 2.698 - 3TET C60 106 1.985 2.497 2.652 - 3TET C61 107 1.973 2.462 2.520 - 3TET C62 108 2.019 2.551 2.426 - 3TET C63 109 1.906 2.332 2.481 - 3TET N3 110 2.008 2.250 2.417 - 3TET C64 111 1.775 2.337 2.401 - 3TET C65 112 2.319 2.538 2.350 - 3TET C66 113 2.395 2.422 2.321 - 3TET H39 114 2.378 2.414 1.980 - 3TET H40 115 2.247 2.616 2.023 - 3TET H41 116 1.996 2.926 2.468 - 3TET H42 117 1.976 3.157 2.140 - 3TET H43 118 2.106 3.274 2.195 - 3TET H44 119 1.941 3.292 2.253 - 3TET H45 120 2.184 3.050 2.108 - 3TET H46 121 2.295 2.829 2.093 - 3TET H47 122 2.139 2.786 2.641 - 3TET H48 123 2.047 2.652 2.802 - 3TET H49 124 1.941 2.426 2.721 - 3TET H50 125 2.012 2.520 2.322 - 3TET H51 126 1.874 2.283 2.574 - 3TET H52 127 2.050 2.278 2.328 - 3TET H53 128 1.741 2.235 2.382 - 3TET H54 129 1.792 2.387 2.305 - 3TET H55 130 1.700 2.399 2.451 - 3TET H56 131 2.309 2.565 2.455 - 3TET H57 132 2.439 2.371 2.406 - 4TET C67 133 2.051 2.125 2.459 - 4TET O7 134 2.010 2.075 2.565 - 4TET C68 135 2.136 2.035 2.370 - 4TET C69 136 2.197 2.100 2.264 - 4TET C70 137 2.264 2.028 2.171 - 4TET C71 138 2.286 1.885 2.185 - 4TET C72 139 2.361 1.811 2.090 - 4TET C73 140 2.465 1.723 2.126 - 4TET C74 141 2.517 1.636 2.027 - 4TET C75 142 2.474 1.638 1.897 - 4TET O8 143 2.537 1.572 1.790 - 4TET C76 144 2.505 1.431 1.789 - 4TET C77 145 2.376 1.727 1.858 - 4TET C78 146 2.318 1.811 1.957 - 4TET C79 147 2.528 1.719 2.254 - 4TET C80 148 2.531 1.597 2.318 - 4TET C81 149 2.603 1.588 2.438 - 4TET C82 150 2.656 1.702 2.498 - 4TET C83 151 2.639 1.828 2.443 - 4TET C84 152 2.576 1.834 2.319 - 4TET C85 153 2.696 1.956 2.505 - 4TET N4 154 2.599 2.066 2.515 - 4TET C86 155 2.809 2.005 2.411 - 4TET C87 156 2.228 1.825 2.298 - 4TET C88 157 2.147 1.901 2.386 - 4TET H58 158 2.191 2.206 2.243 - 4TET H59 159 2.307 2.079 2.085 - 4TET H60 160 2.594 1.564 2.053 - 4TET H61 161 2.438 1.406 1.872 - 4TET H62 162 2.593 1.366 1.795 - 4TET H63 163 2.447 1.399 1.702 - 4TET H64 164 2.343 1.737 1.756 - 4TET H65 165 2.238 1.876 1.922 - 4TET H66 166 2.492 1.505 2.273 - 4TET H67 167 2.626 1.490 2.480 - 4TET H68 168 2.707 1.692 2.594 - 4TET H69 169 2.575 1.931 2.269 - 4TET H70 170 2.726 1.937 2.608 - 4TET H71 171 2.569 2.115 2.430 - 4TET H72 172 2.872 2.085 2.450 - 4TET H73 173 2.765 2.044 2.319 - 4TET H74 174 2.884 1.927 2.391 - 4TET H75 175 2.235 1.717 2.305 - 4TET H76 176 2.100 1.857 2.473 - 5CAP C89 177 1.286 2.237 1.387 - 5CAP O9 178 1.287 2.156 1.499 - 5CAP H77 179 1.278 2.344 1.404 - 5CAP H78 180 1.208 2.210 1.314 - 5CAP H79 181 1.376 2.215 1.329 - 6CAP C90 182 2.309 2.405 2.689 - 6CAP C91 183 2.378 2.276 2.738 - 6CAP C92 184 2.269 2.178 2.796 - 6CAP C93 185 2.472 2.310 2.854 - 6CAP O10 186 2.445 2.224 2.621 - 6CAP C94 187 2.524 2.113 2.627 - 6CAP O11 188 2.550 2.051 2.736 - 6CAP H80 189 2.386 2.473 2.652 - 6CAP H81 190 2.255 2.458 2.769 - 6CAP H82 191 2.235 2.384 2.611 - 6CAP H83 192 2.218 2.133 2.710 - 6CAP H84 193 2.201 2.232 2.863 - 6CAP H85 194 2.319 2.093 2.844 - 6CAP H86 195 2.429 2.394 2.911 - 6CAP H87 196 2.489 2.225 2.920 - 6CAP H88 197 2.567 2.345 2.813 - 4.36057 4.36057 4.36057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90000.0 - 197 - 1TET C1 1 1.959 2.381 1.719 - 1TET O1 2 2.047 2.367 1.800 - 1TET C2 3 1.821 2.387 1.761 - 1TET C3 4 1.713 2.345 1.674 - 1TET C4 5 1.582 2.336 1.723 - 1TET C5 6 1.551 2.367 1.862 - 1TET C6 7 1.417 2.388 1.910 - 1TET C7 8 1.367 2.356 2.041 - 1TET C8 9 1.231 2.394 2.070 - 1TET C9 10 1.137 2.444 1.983 - 1TET O2 11 1.008 2.455 2.033 - 1TET C10 12 0.908 2.512 1.947 - 1TET C11 13 1.189 2.470 1.854 - 1TET C12 14 1.327 2.448 1.823 - 1TET C13 15 1.436 2.292 2.149 - 1TET C14 16 1.464 2.360 2.272 - 1TET C15 17 1.535 2.291 2.375 - 1TET C16 18 1.585 2.162 2.350 - 1TET C17 19 1.560 2.098 2.230 - 1TET C18 20 1.489 2.164 2.127 - 1TET C19 21 1.646 1.969 2.209 - 1TET N1 22 1.723 1.997 2.090 - 1TET C20 23 1.563 1.846 2.171 - 1TET C21 24 1.663 2.397 1.942 - 1TET C22 25 1.797 2.410 1.895 - 1TET H1 26 1.727 2.335 1.567 - 1TET H2 27 1.494 2.316 1.663 - 1TET H3 28 1.198 2.369 2.171 - 1TET H4 29 0.916 2.621 1.944 - 1TET H5 30 0.812 2.486 1.993 - 1TET H6 31 0.905 2.464 1.849 - 1TET H7 32 1.127 2.518 1.779 - 1TET H8 33 1.362 2.476 1.724 - 1TET H9 34 1.424 2.456 2.304 - 1TET H10 35 1.551 2.332 2.474 - 1TET H11 36 1.656 2.123 2.422 - 1TET H12 37 1.480 2.123 2.028 - 1TET H13 38 1.696 1.947 2.303 - 1TET H14 39 1.676 2.000 2.000 - 1TET H15 40 1.617 1.754 2.152 - 1TET H16 41 1.509 1.861 2.077 - 1TET H17 42 1.491 1.823 2.249 - 1TET H18 43 1.643 2.422 2.045 - 1TET H19 44 1.875 2.441 1.962 - 2TET C23 45 1.861 1.992 2.093 - 2TET O3 46 1.919 1.963 2.196 - 2TET C24 47 1.936 1.993 1.965 - 2TET C25 48 1.880 2.056 1.854 - 2TET C26 49 1.948 2.059 1.732 - 2TET C27 50 2.069 1.979 1.720 - 2TET C28 51 2.125 1.953 1.585 - 2TET C29 52 2.263 1.970 1.559 - 2TET C30 53 2.299 1.948 1.422 - 2TET C31 54 2.206 1.899 1.322 - 2TET O4 55 2.265 1.874 1.198 - 2TET C32 56 2.197 1.764 1.125 - 2TET C33 57 2.074 1.887 1.351 - 2TET C34 58 2.036 1.918 1.481 - 2TET C35 59 2.367 2.012 1.657 - 2TET C36 60 2.494 1.947 1.650 - 2TET C37 61 2.596 1.996 1.735 - 2TET C38 62 2.582 2.100 1.828 - 2TET C39 63 2.457 2.164 1.829 - 2TET C40 64 2.352 2.116 1.751 - 2TET C41 65 2.438 2.287 1.918 - 2TET N2 66 2.317 2.264 1.993 - 2TET C42 67 2.418 2.415 1.835 - 2TET C43 68 2.110 1.901 1.825 - 2TET C44 69 2.046 1.908 1.947 - 2TET H20 70 1.790 2.114 1.869 - 2TET H21 71 1.911 2.118 1.649 - 2TET H22 72 2.399 1.971 1.386 - 2TET H23 73 2.106 1.807 1.082 - 2TET H24 74 2.173 1.677 1.188 - 2TET H25 75 2.255 1.736 1.037 - 2TET H26 76 2.000 1.855 1.279 - 2TET H27 77 1.932 1.905 1.511 - 2TET H28 78 2.523 1.870 1.581 - 2TET H29 79 2.697 1.961 1.721 - 2TET H30 80 2.669 2.127 1.887 - 2TET H31 81 2.260 2.174 1.755 - 2TET H32 82 2.531 2.303 1.973 - 2TET H33 83 2.226 2.294 1.959 - 2TET H34 84 2.434 2.499 1.903 - 2TET H35 85 2.318 2.427 1.792 - 2TET H36 86 2.487 2.420 1.751 - 2TET H37 87 2.190 1.828 1.814 - 2TET H38 88 2.073 1.850 2.034 - 3TET C45 89 2.314 2.273 2.135 - 3TET O5 90 2.415 2.292 2.201 - 3TET C46 91 2.185 2.305 2.204 - 3TET C47 92 2.061 2.283 2.144 - 3TET C48 93 1.944 2.326 2.206 - 3TET C49 94 1.946 2.395 2.330 - 3TET C50 95 1.831 2.448 2.401 - 3TET C51 96 1.807 2.429 2.540 - 3TET C52 97 1.718 2.524 2.602 - 3TET C53 98 1.636 2.611 2.531 - 3TET O6 99 1.557 2.688 2.612 - 3TET C54 100 1.475 2.787 2.544 - 3TET C55 101 1.652 2.621 2.392 - 3TET C56 102 1.750 2.538 2.329 - 3TET C57 103 1.873 2.325 2.616 - 3TET C58 104 1.920 2.364 2.743 - 3TET C59 105 1.989 2.275 2.821 - 3TET C60 106 2.018 2.149 2.769 - 3TET C61 107 1.983 2.108 2.643 - 3TET C62 108 1.914 2.199 2.565 - 3TET C63 109 2.014 1.966 2.597 - 3TET N3 110 2.119 1.967 2.500 - 3TET C64 111 1.886 1.912 2.537 - 3TET C65 112 2.064 2.408 2.391 - 3TET C66 113 2.183 2.369 2.333 - 3TET H39 114 2.048 2.236 2.047 - 3TET H40 115 1.848 2.316 2.155 - 3TET H41 116 1.705 2.510 2.709 - 3TET H42 117 1.534 2.855 2.482 - 3TET H43 118 1.420 2.846 2.618 - 3TET H44 119 1.407 2.731 2.479 - 3TET H45 120 1.589 2.694 2.340 - 3TET H46 121 1.765 2.549 2.222 - 3TET H47 122 1.893 2.453 2.798 - 3TET H48 123 2.017 2.299 2.922 - 3TET H49 124 2.071 2.082 2.836 - 3TET H50 125 1.889 2.171 2.462 - 3TET H51 126 2.042 1.902 2.682 - 3TET H52 127 2.101 2.006 2.407 - 3TET H53 128 1.840 1.971 2.457 - 3TET H54 129 1.813 1.912 2.619 - 3TET H55 130 1.894 1.812 2.492 - 3TET H56 131 2.075 2.448 2.492 - 3TET H57 132 2.275 2.389 2.386 - 4TET C67 133 2.253 1.953 2.520 - 4TET O7 134 2.292 1.934 2.633 - 4TET C68 135 2.347 1.926 2.403 - 4TET C69 136 2.305 1.953 2.271 - 4TET C70 137 2.384 1.920 2.163 - 4TET C71 138 2.518 1.872 2.177 - 4TET C72 139 2.604 1.839 2.063 - 4TET C73 140 2.737 1.864 2.061 - 4TET C74 141 2.818 1.797 1.966 - 4TET C75 142 2.756 1.715 1.865 - 4TET O8 143 2.830 1.647 1.772 - 4TET C76 144 2.978 1.637 1.776 - 4TET C77 145 2.620 1.697 1.869 - 4TET C78 146 2.544 1.757 1.971 - 4TET C79 147 2.809 1.950 2.159 - 4TET C80 148 2.922 1.903 2.229 - 4TET C81 149 2.983 1.980 2.324 - 4TET C82 150 2.939 2.111 2.351 - 4TET C83 151 2.826 2.156 2.290 - 4TET C84 152 2.765 2.082 2.192 - 4TET C85 153 2.782 2.294 2.319 - 4TET N4 154 2.654 2.301 2.379 - 4TET C86 155 2.794 2.390 2.198 - 4TET C87 156 2.565 1.855 2.308 - 4TET C88 157 2.483 1.882 2.417 - 4TET H58 158 2.209 2.002 2.253 - 4TET H59 159 2.340 1.942 2.066 - 4TET H60 160 2.927 1.804 1.961 - 4TET H61 161 3.009 1.569 1.696 - 4TET H62 162 3.015 1.601 1.873 - 4TET H63 163 3.034 1.730 1.766 - 4TET H64 164 2.561 1.642 1.796 - 4TET H65 165 2.437 1.743 1.974 - 4TET H66 166 2.957 1.800 2.222 - 4TET H67 167 3.069 1.932 2.369 - 4TET H68 168 2.990 2.169 2.427 - 4TET H69 169 2.677 2.122 2.144 - 4TET H70 170 2.854 2.342 2.386 - 4TET H71 171 2.569 2.308 2.324 - 4TET H72 172 2.763 2.488 2.233 - 4TET H73 173 2.732 2.356 2.114 - 4TET H74 174 2.897 2.390 2.161 - 4TET H75 175 2.664 1.817 2.332 - 4TET H76 176 2.527 1.851 2.510 - 5CAP C89 177 2.112 2.354 1.537 - 5CAP O9 178 1.986 2.388 1.589 - 5CAP H77 179 2.097 2.340 1.430 - 5CAP H78 180 2.149 2.262 1.585 - 5CAP H79 181 2.180 2.436 1.562 - 6CAP C90 182 2.499 2.195 2.767 - 6CAP C91 183 2.465 2.323 2.690 - 6CAP C92 184 2.514 2.455 2.760 - 6CAP C93 185 2.310 2.333 2.682 - 6CAP O10 186 2.502 2.325 2.555 - 6CAP C94 187 2.630 2.314 2.519 - 6CAP O11 188 2.725 2.307 2.592 - 6CAP H80 189 2.452 2.208 2.864 - 6CAP H81 190 2.607 2.186 2.783 - 6CAP H82 191 2.469 2.105 2.712 - 6CAP H83 192 2.471 2.489 2.855 - 6CAP H84 193 2.503 2.538 2.690 - 6CAP H85 194 2.619 2.440 2.781 - 6CAP H86 195 2.260 2.247 2.636 - 6CAP H87 196 2.267 2.360 2.780 - 6CAP H88 197 2.281 2.421 2.624 - 4.34713 4.34713 4.34713 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92000.0 - 197 - 1TET C1 1 1.198 2.544 2.079 - 1TET O1 2 1.099 2.568 2.010 - 1TET C2 3 1.208 2.407 2.138 - 1TET C3 4 1.094 2.328 2.145 - 1TET C4 5 1.109 2.198 2.199 - 1TET C5 6 1.238 2.148 2.245 - 1TET C6 7 1.264 2.009 2.303 - 1TET C7 8 1.371 1.926 2.265 - 1TET C8 9 1.392 1.811 2.332 - 1TET C9 10 1.314 1.761 2.435 - 1TET O2 11 1.348 1.638 2.484 - 1TET C10 12 1.249 1.563 2.561 - 1TET C11 13 1.212 1.846 2.478 - 1TET C12 14 1.185 1.968 2.418 - 1TET C13 15 1.461 1.963 2.153 - 1TET C14 16 1.412 2.008 2.030 - 1TET C15 17 1.501 2.041 1.927 - 1TET C16 18 1.638 2.026 1.947 - 1TET C17 19 1.693 1.976 2.065 - 1TET C18 20 1.601 1.946 2.172 - 1TET C19 21 1.845 1.958 2.090 - 1TET N1 22 1.924 1.989 1.967 - 1TET C20 23 1.898 1.816 2.124 - 1TET C21 24 1.350 2.238 2.237 - 1TET C22 25 1.333 2.361 2.182 - 1TET H1 26 0.998 2.362 2.110 - 1TET H2 27 1.026 2.129 2.210 - 1TET H3 28 1.479 1.748 2.314 - 1TET H4 29 1.233 1.625 2.650 - 1TET H5 30 1.282 1.464 2.592 - 1TET H6 31 1.156 1.550 2.505 - 1TET H7 32 1.139 1.816 2.553 - 1TET H8 33 1.103 2.028 2.457 - 1TET H9 34 1.305 2.020 2.018 - 1TET H10 35 1.461 2.076 1.832 - 1TET H11 36 1.709 2.053 1.868 - 1TET H12 37 1.640 1.923 2.270 - 1TET H13 38 1.873 2.025 2.172 - 1TET H14 39 1.955 1.911 1.908 - 1TET H15 40 1.870 1.748 2.043 - 1TET H16 41 1.840 1.791 2.213 - 1TET H17 42 2.004 1.820 2.152 - 1TET H18 43 1.441 2.204 2.284 - 1TET H19 44 1.419 2.427 2.178 - 2TET C23 45 1.982 2.110 1.938 - 2TET O3 46 1.963 2.197 2.019 - 2TET C24 47 2.073 2.130 1.823 - 2TET C25 48 2.105 2.255 1.776 - 2TET C26 49 2.192 2.267 1.668 - 2TET C27 50 2.259 2.155 1.606 - 2TET C28 51 2.357 2.180 1.498 - 2TET C29 52 2.481 2.123 1.497 - 2TET C30 53 2.564 2.143 1.386 - 2TET C31 54 2.521 2.224 1.279 - 2TET O4 55 2.614 2.240 1.178 - 2TET C32 56 2.590 2.320 1.068 - 2TET C33 57 2.397 2.288 1.281 - 2TET C34 58 2.313 2.264 1.394 - 2TET C35 59 2.533 2.040 1.609 - 2TET C36 60 2.578 1.909 1.591 - 2TET C37 61 2.636 1.848 1.698 - 2TET C38 62 2.636 1.906 1.825 - 2TET C39 63 2.584 2.032 1.849 - 2TET C40 64 2.532 2.100 1.734 - 2TET C41 65 2.624 2.105 1.973 - 2TET N2 66 2.542 2.227 1.991 - 2TET C42 67 2.773 2.148 1.964 - 2TET C43 68 2.232 2.023 1.650 - 2TET C44 69 2.140 2.015 1.757 - 2TET H20 70 2.067 2.341 1.830 - 2TET H21 71 2.217 2.368 1.638 - 2TET H22 72 2.662 2.096 1.378 - 2TET H23 73 2.683 2.339 1.014 - 2TET H24 74 2.557 2.420 1.099 - 2TET H25 75 2.520 2.268 1.002 - 2TET H26 76 2.367 2.359 1.204 - 2TET H27 77 2.220 2.312 1.417 - 2TET H28 78 2.591 1.882 1.487 - 2TET H29 79 2.680 1.751 1.680 - 2TET H30 80 2.689 1.846 1.898 - 2TET H31 81 2.511 2.207 1.731 - 2TET H32 82 2.613 2.031 2.054 - 2TET H33 83 2.503 2.276 1.909 - 2TET H34 84 2.798 2.205 2.053 - 2TET H35 85 2.796 2.205 1.874 - 2TET H36 86 2.837 2.060 1.956 - 2TET H37 87 2.280 1.934 1.609 - 2TET H38 88 2.117 1.913 1.786 - 3TET C45 89 2.483 2.263 2.112 - 3TET O5 90 2.513 2.213 2.218 - 3TET C46 91 2.378 2.367 2.107 - 3TET C47 92 2.336 2.433 2.226 - 3TET C48 93 2.252 2.542 2.218 - 3TET C49 94 2.201 2.580 2.096 - 3TET C50 95 2.124 2.711 2.090 - 3TET C51 96 2.034 2.758 2.187 - 3TET C52 97 1.969 2.879 2.173 - 3TET C53 98 1.995 2.957 2.064 - 3TET O6 99 1.919 3.067 2.038 - 3TET C54 100 1.984 3.187 1.989 - 3TET C55 101 2.094 2.918 1.971 - 3TET C56 102 2.156 2.795 1.984 - 3TET C57 103 1.988 2.678 2.302 - 3TET C58 104 2.001 2.735 2.431 - 3TET C59 105 1.983 2.652 2.543 - 3TET C60 106 1.934 2.522 2.532 - 3TET C61 107 1.917 2.465 2.405 - 3TET C62 108 1.942 2.542 2.292 - 3TET C63 109 1.861 2.328 2.396 - 3TET N3 110 1.967 2.246 2.340 - 3TET C64 111 1.734 2.329 2.309 - 3TET C65 112 2.232 2.512 1.982 - 3TET C66 113 2.325 2.410 1.986 - 3TET H39 114 2.375 2.399 2.322 - 3TET H40 115 2.239 2.600 2.308 - 3TET H41 116 1.886 2.903 2.238 - 3TET H42 117 1.906 3.262 1.986 - 3TET H43 118 2.024 3.171 1.888 - 3TET H44 119 2.062 3.218 2.059 - 3TET H45 120 2.118 2.962 1.875 - 3TET H46 121 2.235 2.772 1.912 - 3TET H47 122 2.040 2.834 2.452 - 3TET H48 123 1.996 2.692 2.643 - 3TET H49 124 1.914 2.466 2.623 - 3TET H50 125 1.923 2.498 2.195 - 3TET H51 126 1.831 2.296 2.496 - 3TET H52 127 2.008 2.281 2.253 - 3TET H53 128 1.748 2.378 2.213 - 3TET H54 129 1.658 2.385 2.364 - 3TET H55 130 1.696 2.227 2.294 - 3TET H56 131 2.193 2.545 1.886 - 3TET H57 132 2.358 2.362 1.894 - 4TET C67 133 2.016 2.135 2.410 - 4TET O7 134 1.946 2.085 2.496 - 4TET C68 135 2.132 2.053 2.351 - 4TET C69 136 2.173 1.932 2.419 - 4TET C70 137 2.260 1.842 2.348 - 4TET C71 138 2.306 1.866 2.218 - 4TET C72 139 2.394 1.780 2.142 - 4TET C73 140 2.498 1.703 2.185 - 4TET C74 141 2.547 1.595 2.107 - 4TET C75 142 2.500 1.570 1.974 - 4TET O8 143 2.545 1.475 1.887 - 4TET C76 144 2.682 1.436 1.910 - 4TET C77 145 2.407 1.657 1.924 - 4TET C78 146 2.346 1.753 2.008 - 4TET C79 147 2.563 1.728 2.309 - 4TET C80 148 2.586 1.632 2.411 - 4TET C81 149 2.634 1.671 2.538 - 4TET C82 150 2.679 1.809 2.556 - 4TET C83 151 2.673 1.899 2.447 - 4TET C84 152 2.611 1.859 2.329 - 4TET C85 153 2.727 2.034 2.467 - 4TET N4 154 2.619 2.127 2.467 - 4TET C86 155 2.843 2.062 2.377 - 4TET C87 156 2.269 1.992 2.158 - 4TET C88 157 2.186 2.081 2.223 - 4TET H58 158 2.133 1.911 2.518 - 4TET H59 159 2.281 1.745 2.393 - 4TET H60 160 2.631 1.536 2.143 - 4TET H61 161 2.696 1.370 1.996 - 4TET H62 162 2.750 1.520 1.924 - 4TET H63 163 2.722 1.383 1.823 - 4TET H64 164 2.382 1.643 1.820 - 4TET H65 165 2.265 1.812 1.967 - 4TET H66 166 2.557 1.527 2.401 - 4TET H67 167 2.650 1.588 2.605 - 4TET H68 168 2.710 1.845 2.654 - 4TET H69 169 2.599 1.931 2.249 - 4TET H70 170 2.781 2.032 2.561 - 4TET H71 171 2.581 2.149 2.374 - 4TET H72 172 2.810 2.055 2.272 - 4TET H73 173 2.930 1.998 2.387 - 4TET H74 174 2.884 2.161 2.400 - 4TET H75 175 2.310 2.018 2.061 - 4TET H76 176 2.156 2.174 2.174 - 5CAP C89 177 1.301 2.760 2.039 - 5CAP O9 178 1.306 2.629 2.096 - 5CAP H77 179 1.200 2.793 2.015 - 5CAP H78 180 1.363 2.772 1.949 - 5CAP H79 181 1.341 2.829 2.114 - 6CAP C90 182 2.236 2.360 2.561 - 6CAP C91 183 2.342 2.290 2.641 - 6CAP C92 184 2.301 2.149 2.694 - 6CAP C93 185 2.400 2.384 2.756 - 6CAP O10 186 2.443 2.264 2.547 - 6CAP C94 187 2.550 2.183 2.572 - 6CAP O11 188 2.593 2.158 2.685 - 6CAP H80 189 2.277 2.459 2.542 - 6CAP H81 190 2.144 2.365 2.619 - 6CAP H82 191 2.218 2.312 2.465 - 6CAP H83 192 2.193 2.152 2.711 - 6CAP H84 193 2.357 2.118 2.783 - 6CAP H85 194 2.313 2.076 2.613 - 6CAP H86 195 2.439 2.474 2.708 - 6CAP H87 196 2.324 2.407 2.831 - 6CAP H88 197 2.479 2.335 2.813 - 4.34263 4.34263 4.34263 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100000.0 - 197 - 1TET C1 1 1.118 2.052 1.557 - 1TET O1 2 1.004 2.024 1.531 - 1TET C2 3 1.149 2.069 1.702 - 1TET C3 4 1.058 2.043 1.810 - 1TET C4 5 1.100 2.060 1.944 - 1TET C5 6 1.230 2.100 1.974 - 1TET C6 7 1.269 2.114 2.113 - 1TET C7 8 1.385 2.069 2.175 - 1TET C8 9 1.396 2.099 2.310 - 1TET C9 10 1.312 2.180 2.385 - 1TET O2 11 1.342 2.205 2.521 - 1TET C10 12 1.234 2.250 2.606 - 1TET C11 13 1.196 2.230 2.317 - 1TET C12 14 1.181 2.191 2.187 - 1TET C13 15 1.482 1.984 2.113 - 1TET C14 16 1.448 1.865 2.039 - 1TET C15 17 1.546 1.778 2.001 - 1TET C16 18 1.680 1.796 2.036 - 1TET C17 19 1.726 1.911 2.106 - 1TET C18 20 1.625 2.006 2.146 - 1TET C19 21 1.869 1.938 2.142 - 1TET N1 22 1.940 1.984 2.019 - 1TET C20 23 1.940 1.815 2.197 - 1TET C21 24 1.323 2.120 1.872 - 1TET C22 25 1.283 2.099 1.738 - 1TET H1 26 0.958 2.006 1.789 - 1TET H2 27 1.038 2.026 2.027 - 1TET H3 28 1.486 2.065 2.362 - 1TET H4 29 1.147 2.184 2.595 - 1TET H5 30 1.211 2.354 2.589 - 1TET H6 31 1.273 2.242 2.708 - 1TET H7 32 1.111 2.286 2.355 - 1TET H8 33 1.087 2.221 2.143 - 1TET H9 34 1.346 1.840 2.011 - 1TET H10 35 1.509 1.692 1.946 - 1TET H11 36 1.758 1.723 2.013 - 1TET H12 37 1.659 2.090 2.205 - 1TET H13 38 1.872 2.014 2.221 - 1TET H14 39 1.967 1.910 1.953 - 1TET H15 40 1.880 1.774 2.279 - 1TET H16 41 2.039 1.845 2.232 - 1TET H17 42 1.965 1.741 2.121 - 1TET H18 43 1.426 2.149 1.895 - 1TET H19 44 1.352 2.126 1.659 - 2TET C23 45 1.965 2.115 1.982 - 2TET O3 46 1.912 2.203 2.051 - 2TET C24 47 2.050 2.148 1.871 - 2TET C25 48 2.049 2.275 1.825 - 2TET C26 49 2.134 2.319 1.719 - 2TET C27 50 2.213 2.221 1.653 - 2TET C28 51 2.296 2.262 1.533 - 2TET C29 52 2.431 2.210 1.510 - 2TET C30 53 2.499 2.248 1.400 - 2TET C31 54 2.453 2.339 1.310 - 2TET O4 55 2.516 2.390 1.201 - 2TET C32 56 2.601 2.300 1.128 - 2TET C33 57 2.323 2.390 1.330 - 2TET C34 58 2.246 2.352 1.440 - 2TET C35 59 2.506 2.129 1.602 - 2TET C36 60 2.550 1.999 1.572 - 2TET C37 61 2.624 1.917 1.661 - 2TET C38 62 2.650 1.970 1.789 - 2TET C39 63 2.597 2.093 1.832 - 2TET C40 64 2.524 2.168 1.734 - 2TET C41 65 2.623 2.138 1.981 - 2TET N2 66 2.503 2.213 2.025 - 2TET C42 67 2.749 2.229 1.978 - 2TET C43 68 2.213 2.090 1.708 - 2TET C44 69 2.134 2.054 1.814 - 2TET H20 70 1.979 2.346 1.866 - 2TET H21 71 2.129 2.421 1.682 - 2TET H22 72 2.601 2.215 1.386 - 2TET H23 73 2.599 2.328 1.022 - 2TET H24 74 2.561 2.200 1.147 - 2TET H25 75 2.707 2.300 1.155 - 2TET H26 76 2.293 2.461 1.253 - 2TET H27 77 2.146 2.394 1.444 - 2TET H28 78 2.530 1.957 1.473 - 2TET H29 79 2.674 1.824 1.633 - 2TET H30 80 2.705 1.916 1.865 - 2TET H31 81 2.491 2.269 1.757 - 2TET H32 82 2.641 2.054 2.049 - 2TET H33 83 2.438 2.246 1.954 - 2TET H34 84 2.842 2.179 1.951 - 2TET H35 85 2.769 2.271 2.077 - 2TET H36 86 2.727 2.306 1.904 - 2TET H37 87 2.262 2.012 1.651 - 2TET H38 88 2.123 1.949 1.842 - 3TET C45 89 2.483 2.266 2.153 - 3TET O5 90 2.560 2.236 2.243 - 3TET C46 91 2.370 2.361 2.166 - 3TET C47 92 2.337 2.413 2.292 - 3TET C48 93 2.236 2.508 2.310 - 3TET C49 94 2.152 2.552 2.202 - 3TET C50 95 2.060 2.668 2.214 - 3TET C51 96 1.968 2.688 2.318 - 3TET C52 97 1.897 2.806 2.318 - 3TET C53 98 1.909 2.902 2.223 - 3TET O6 99 1.810 2.994 2.233 - 3TET C54 100 1.821 3.114 2.157 - 3TET C55 101 2.010 2.892 2.127 - 3TET C56 102 2.080 2.770 2.118 - 3TET C57 103 1.946 2.603 2.435 - 3TET C58 104 1.941 2.664 2.566 - 3TET C59 105 1.919 2.582 2.671 - 3TET C60 106 1.895 2.446 2.663 - 3TET C61 107 1.905 2.381 2.540 - 3TET C62 108 1.925 2.466 2.421 - 3TET C63 109 1.891 2.231 2.528 - 3TET N3 110 1.993 2.165 2.451 - 3TET C64 111 1.756 2.199 2.467 - 3TET C65 112 2.181 2.496 2.075 - 3TET C66 113 2.287 2.399 2.060 - 3TET H39 114 2.395 2.390 2.381 - 3TET H40 115 2.231 2.547 2.411 - 3TET H41 116 1.819 2.816 2.393 - 3TET H42 117 1.769 3.191 2.215 - 3TET H43 118 1.774 3.106 2.059 - 3TET H44 119 1.927 3.138 2.145 - 3TET H45 120 2.019 2.972 2.055 - 3TET H46 121 2.161 2.761 2.046 - 3TET H47 122 1.948 2.772 2.574 - 3TET H48 123 1.914 2.628 2.769 - 3TET H49 124 1.862 2.380 2.743 - 3TET H50 125 1.926 2.413 2.327 - 3TET H51 126 1.893 2.187 2.628 - 3TET H52 127 2.003 2.195 2.354 - 3TET H53 128 1.746 2.089 2.472 - 3TET H54 129 1.742 2.223 2.361 - 3TET H55 130 1.674 2.246 2.521 - 3TET H56 131 2.122 2.528 1.990 - 3TET H57 132 2.296 2.347 1.966 - 4TET C67 133 2.072 2.059 2.497 - 4TET O7 134 2.058 2.031 2.613 - 4TET C68 135 2.181 2.003 2.414 - 4TET C69 136 2.263 1.896 2.462 - 4TET C70 137 2.353 1.829 2.377 - 4TET C71 138 2.372 1.867 2.245 - 4TET C72 139 2.458 1.792 2.152 - 4TET C73 140 2.587 1.741 2.185 - 4TET C74 141 2.661 1.670 2.092 - 4TET C75 142 2.612 1.653 1.966 - 4TET O8 143 2.690 1.604 1.864 - 4TET C76 144 2.832 1.597 1.875 - 4TET C77 145 2.481 1.691 1.930 - 4TET C78 146 2.406 1.769 2.024 - 4TET C79 147 2.657 1.766 2.303 - 4TET C80 148 2.726 1.660 2.376 - 4TET C81 149 2.802 1.699 2.492 - 4TET C82 150 2.809 1.832 2.530 - 4TET C83 151 2.748 1.931 2.451 - 4TET C84 152 2.681 1.896 2.334 - 4TET C85 153 2.753 2.073 2.501 - 4TET N4 154 2.620 2.133 2.508 - 4TET C86 155 2.845 2.152 2.402 - 4TET C87 156 2.291 1.981 2.199 - 4TET C88 157 2.196 2.042 2.283 - 4TET H58 158 2.265 1.869 2.567 - 4TET H59 159 2.411 1.750 2.422 - 4TET H60 160 2.756 1.623 2.113 - 4TET H61 161 2.881 1.531 1.948 - 4TET H62 162 2.867 1.698 1.899 - 4TET H63 163 2.870 1.569 1.776 - 4TET H64 164 2.442 1.665 1.831 - 4TET H65 165 2.308 1.808 1.997 - 4TET H66 166 2.728 1.554 2.353 - 4TET H67 167 2.843 1.623 2.557 - 4TET H68 168 2.868 1.865 2.615 - 4TET H69 169 2.635 1.976 2.278 - 4TET H70 170 2.801 2.072 2.599 - 4TET H71 171 2.580 2.179 2.427 - 4TET H72 172 2.841 2.254 2.442 - 4TET H73 173 2.807 2.150 2.298 - 4TET H74 174 2.948 2.119 2.407 - 4TET H75 175 2.302 2.009 2.095 - 4TET H76 176 2.129 2.113 2.237 - 5CAP C89 177 1.168 2.121 1.336 - 5CAP O9 178 1.216 2.070 1.461 - 5CAP H77 179 1.132 2.040 1.272 - 5CAP H78 180 1.250 2.176 1.289 - 5CAP H79 181 1.083 2.189 1.352 - 6CAP C90 182 2.248 2.356 2.644 - 6CAP C91 183 2.378 2.307 2.706 - 6CAP C92 184 2.343 2.192 2.800 - 6CAP C93 185 2.446 2.423 2.777 - 6CAP O10 186 2.463 2.270 2.597 - 6CAP C94 187 2.565 2.178 2.621 - 6CAP O11 188 2.598 2.120 2.725 - 6CAP H80 189 2.204 2.273 2.587 - 6CAP H81 190 2.261 2.444 2.578 - 6CAP H82 191 2.182 2.381 2.727 - 6CAP H83 192 2.355 2.092 2.758 - 6CAP H84 193 2.238 2.198 2.830 - 6CAP H85 194 2.412 2.184 2.884 - 6CAP H86 195 2.537 2.398 2.831 - 6CAP H87 196 2.472 2.498 2.702 - 6CAP H88 197 2.372 2.472 2.841 - 4.35500 4.35500 4.35500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158000.0 - 197 - 1TET C1 1 1.220 2.234 1.430 - 1TET O1 2 1.282 2.339 1.420 - 1TET C2 3 1.279 2.124 1.515 - 1TET C3 4 1.411 2.139 1.567 - 1TET C4 5 1.464 2.045 1.656 - 1TET C5 6 1.393 1.928 1.688 - 1TET C6 7 1.450 1.818 1.769 - 1TET C7 8 1.507 1.837 1.898 - 1TET C8 9 1.561 1.726 1.965 - 1TET C9 10 1.562 1.598 1.903 - 1TET O2 11 1.609 1.492 1.976 - 1TET C10 12 1.584 1.357 1.929 - 1TET C11 13 1.504 1.583 1.770 - 1TET C12 14 1.458 1.693 1.702 - 1TET C13 15 1.498 1.958 1.979 - 1TET C14 16 1.381 2.039 1.979 - 1TET C15 17 1.378 2.165 2.035 - 1TET C16 18 1.483 2.205 2.111 - 1TET C17 19 1.602 2.130 2.130 - 1TET C18 20 1.610 2.008 2.061 - 1TET C19 21 1.726 2.193 2.196 - 1TET N1 22 1.835 2.191 2.100 - 1TET C20 23 1.776 2.113 2.314 - 1TET C21 24 1.264 1.912 1.639 - 1TET C22 25 1.209 2.009 1.559 - 1TET H1 26 1.466 2.231 1.554 - 1TET H2 27 1.562 2.061 1.698 - 1TET H3 28 1.603 1.735 2.064 - 1TET H4 29 1.477 1.334 1.914 - 1TET H5 30 1.633 1.283 1.992 - 1TET H6 31 1.633 1.351 1.831 - 1TET H7 32 1.500 1.496 1.704 - 1TET H8 33 1.423 1.684 1.600 - 1TET H9 34 1.293 2.002 1.927 - 1TET H10 35 1.289 2.226 2.030 - 1TET H11 36 1.474 2.301 2.159 - 1TET H12 37 1.705 1.955 2.057 - 1TET H13 38 1.704 2.297 2.226 - 1TET H14 39 1.808 2.161 2.007 - 1TET H15 40 1.785 2.006 2.290 - 1TET H16 41 1.711 2.120 2.402 - 1TET H17 42 1.870 2.162 2.339 - 1TET H18 43 1.206 1.822 1.658 - 1TET H19 44 1.105 2.001 1.532 - 2TET C23 45 1.937 2.282 2.097 - 2TET O3 46 1.976 2.344 2.197 - 2TET C24 47 2.015 2.300 1.978 - 2TET C25 48 2.054 2.428 1.928 - 2TET C26 49 2.123 2.434 1.806 - 2TET C27 50 2.150 2.316 1.732 - 2TET C28 51 2.222 2.322 1.602 - 2TET C29 52 2.349 2.265 1.579 - 2TET C30 53 2.403 2.278 1.451 - 2TET C31 54 2.334 2.348 1.348 - 2TET O4 55 2.393 2.363 1.216 - 2TET C32 56 2.329 2.431 1.113 - 2TET C33 57 2.215 2.404 1.377 - 2TET C34 58 2.157 2.395 1.500 - 2TET C35 59 2.432 2.182 1.671 - 2TET C36 60 2.476 2.059 1.624 - 2TET C37 61 2.546 1.980 1.711 - 2TET C38 62 2.580 2.022 1.843 - 2TET C39 63 2.541 2.151 1.886 - 2TET C40 64 2.475 2.229 1.793 - 2TET C41 65 2.586 2.201 2.021 - 2TET N2 66 2.476 2.269 2.084 - 2TET C42 67 2.711 2.293 2.003 - 2TET C43 68 2.123 2.197 1.791 - 2TET C44 69 2.051 2.185 1.912 - 2TET H20 70 2.021 2.522 1.973 - 2TET H21 71 2.154 2.532 1.768 - 2TET H22 72 2.498 2.232 1.428 - 2TET H23 73 2.237 2.375 1.091 - 2TET H24 74 2.379 2.427 1.016 - 2TET H25 75 2.311 2.536 1.139 - 2TET H26 76 2.152 2.458 1.305 - 2TET H27 77 2.060 2.442 1.519 - 2TET H28 78 2.455 2.018 1.525 - 2TET H29 79 2.569 1.876 1.687 - 2TET H30 80 2.635 1.951 1.902 - 2TET H31 81 2.448 2.332 1.811 - 2TET H32 82 2.625 2.116 2.077 - 2TET H33 83 2.415 2.320 2.020 - 2TET H34 84 2.728 2.351 2.095 - 2TET H35 85 2.697 2.368 1.924 - 2TET H36 86 2.798 2.232 1.975 - 2TET H37 87 2.148 2.102 1.745 - 2TET H38 88 2.037 2.088 1.959 - 3TET C45 89 2.468 2.303 2.219 - 3TET O5 90 2.556 2.257 2.288 - 3TET C46 91 2.374 2.407 2.264 - 3TET C47 92 2.289 2.478 2.174 - 3TET C48 93 2.208 2.578 2.226 - 3TET C49 94 2.215 2.618 2.359 - 3TET C50 95 2.131 2.734 2.402 - 3TET C51 96 2.057 2.739 2.532 - 3TET C52 97 1.975 2.847 2.561 - 3TET C53 98 1.969 2.958 2.474 - 3TET O6 99 1.895 3.069 2.499 - 3TET C54 100 1.787 3.058 2.591 - 3TET C55 101 2.049 2.961 2.362 - 3TET C56 102 2.125 2.851 2.329 - 3TET C57 103 2.065 2.640 2.631 - 3TET C58 104 2.107 2.670 2.758 - 3TET C59 105 2.115 2.574 2.858 - 3TET C60 106 2.076 2.448 2.833 - 3TET C61 107 2.030 2.413 2.704 - 3TET C62 108 2.024 2.510 2.603 - 3TET C63 109 1.981 2.272 2.673 - 3TET N3 110 2.046 2.217 2.553 - 3TET C64 111 1.835 2.292 2.637 - 3TET C65 112 2.289 2.537 2.445 - 3TET C66 113 2.368 2.434 2.400 - 3TET H39 114 2.283 2.462 2.067 - 3TET H40 115 2.139 2.627 2.157 - 3TET H41 116 1.920 2.843 2.654 - 3TET H42 117 1.809 3.030 2.695 - 3TET H43 118 1.712 2.989 2.553 - 3TET H44 119 1.733 3.153 2.595 - 3TET H45 120 2.038 3.049 2.299 - 3TET H46 121 2.187 2.860 2.241 - 3TET H47 122 2.131 2.773 2.783 - 3TET H48 123 2.150 2.603 2.957 - 3TET H49 124 2.075 2.383 2.919 - 3TET H50 125 1.978 2.493 2.507 - 3TET H51 126 1.999 2.205 2.758 - 3TET H52 127 2.055 2.271 2.467 - 3TET H53 128 1.783 2.344 2.719 - 3TET H54 129 1.791 2.192 2.630 - 3TET H55 130 1.815 2.339 2.540 - 3TET H56 131 2.301 2.551 2.551 - 3TET H57 132 2.414 2.370 2.473 - 4TET C67 133 2.097 2.086 2.551 - 4TET O7 134 2.074 2.013 2.647 - 4TET C68 135 2.183 2.037 2.442 - 4TET C69 136 2.193 2.098 2.317 - 4TET C70 137 2.270 2.042 2.218 - 4TET C71 138 2.321 1.914 2.227 - 4TET C72 139 2.376 1.836 2.110 - 4TET C73 140 2.501 1.765 2.113 - 4TET C74 141 2.536 1.677 2.007 - 4TET C75 142 2.454 1.669 1.894 - 4TET O8 143 2.505 1.586 1.796 - 4TET C76 144 2.413 1.536 1.701 - 4TET C77 145 2.340 1.755 1.883 - 4TET C78 146 2.300 1.827 1.997 - 4TET C79 147 2.589 1.771 2.231 - 4TET C80 148 2.635 1.649 2.281 - 4TET C81 149 2.732 1.643 2.379 - 4TET C82 150 2.784 1.763 2.433 - 4TET C83 151 2.739 1.881 2.384 - 4TET C84 152 2.643 1.887 2.279 - 4TET C85 153 2.787 2.012 2.450 - 4TET N4 154 2.681 2.101 2.491 - 4TET C86 155 2.877 2.089 2.362 - 4TET C87 156 2.316 1.856 2.354 - 4TET C88 157 2.253 1.917 2.459 - 4TET H58 158 2.153 2.196 2.292 - 4TET H59 159 2.275 2.097 2.125 - 4TET H60 160 2.630 1.622 2.004 - 4TET H61 161 2.383 1.615 1.633 - 4TET H62 162 2.321 1.511 1.755 - 4TET H63 163 2.441 1.443 1.650 - 4TET H64 164 2.271 1.755 1.800 - 4TET H65 165 2.201 1.871 2.001 - 4TET H66 166 2.588 1.561 2.238 - 4TET H67 167 2.761 1.547 2.418 - 4TET H68 168 2.855 1.756 2.515 - 4TET H69 169 2.610 1.981 2.235 - 4TET H70 170 2.847 1.982 2.537 - 4TET H71 171 2.629 2.149 2.417 - 4TET H72 172 2.834 2.121 2.267 - 4TET H73 173 2.967 2.031 2.345 - 4TET H74 174 2.914 2.180 2.411 - 4TET H75 175 2.356 1.757 2.367 - 4TET H76 176 2.242 1.873 2.558 - 5CAP C89 177 1.048 2.300 1.268 - 5CAP O9 178 1.105 2.198 1.361 - 5CAP H77 179 1.063 2.401 1.307 - 5CAP H78 180 0.941 2.280 1.261 - 5CAP H79 181 1.098 2.295 1.170 - 6CAP C90 182 2.397 2.092 2.820 - 6CAP C91 183 2.471 2.214 2.773 - 6CAP C92 184 2.577 2.258 2.875 - 6CAP C93 185 2.373 2.329 2.753 - 6CAP O10 186 2.519 2.189 2.638 - 6CAP C94 187 2.619 2.095 2.617 - 6CAP O11 188 2.669 2.022 2.697 - 6CAP H80 189 2.323 2.050 2.752 - 6CAP H81 190 2.350 2.117 2.916 - 6CAP H82 191 2.464 2.009 2.839 - 6CAP H83 192 2.642 2.178 2.911 - 6CAP H84 193 2.541 2.293 2.972 - 6CAP H85 194 2.644 2.332 2.831 - 6CAP H86 195 2.288 2.295 2.693 - 6CAP H87 196 2.329 2.355 2.850 - 6CAP H88 197 2.418 2.419 2.709 - 4.33073 4.33073 4.33073 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180000.0 - 197 - 1TET C1 1 1.819 2.548 1.747 - 1TET O1 2 1.888 2.491 1.661 - 1TET C2 3 1.701 2.469 1.786 - 1TET C3 4 1.668 2.348 1.717 - 1TET C4 5 1.559 2.272 1.758 - 1TET C5 6 1.473 2.315 1.856 - 1TET C6 7 1.352 2.241 1.896 - 1TET C7 8 1.318 2.212 2.029 - 1TET C8 9 1.190 2.161 2.064 - 1TET C9 10 1.095 2.147 1.966 - 1TET O2 11 0.974 2.094 2.005 - 1TET C10 12 0.855 2.123 1.932 - 1TET C11 13 1.130 2.164 1.831 - 1TET C12 14 1.258 2.209 1.796 - 1TET C13 15 1.417 2.217 2.138 - 1TET C14 16 1.404 2.321 2.232 - 1TET C15 17 1.501 2.347 2.329 - 1TET C16 18 1.619 2.276 2.336 - 1TET C17 19 1.637 2.168 2.241 - 1TET C18 20 1.542 2.142 2.143 - 1TET C19 21 1.763 2.085 2.242 - 1TET N1 22 1.841 2.096 2.118 - 1TET C20 23 1.720 1.942 2.278 - 1TET C21 24 1.507 2.437 1.926 - 1TET C22 25 1.614 2.518 1.891 - 1TET H1 26 1.728 2.314 1.633 - 1TET H2 27 1.527 2.183 1.705 - 1TET H3 28 1.167 2.127 2.164 - 1TET H4 29 0.846 2.228 1.901 - 1TET H5 30 0.769 2.099 1.995 - 1TET H6 31 0.844 2.064 1.840 - 1TET H7 32 1.060 2.129 1.755 - 1TET H8 33 1.290 2.237 1.696 - 1TET H9 34 1.308 2.373 2.230 - 1TET H10 35 1.475 2.419 2.406 - 1TET H11 36 1.683 2.295 2.421 - 1TET H12 37 1.548 2.066 2.068 - 1TET H13 38 1.823 2.119 2.328 - 1TET H14 39 1.784 2.099 2.034 - 1TET H15 40 1.674 1.949 2.377 - 1TET H16 41 1.810 1.880 2.278 - 1TET H17 42 1.647 1.907 2.204 - 1TET H18 43 1.442 2.470 2.007 - 1TET H19 44 1.632 2.612 1.941 - 2TET C23 45 1.969 2.043 2.089 - 2TET O3 46 2.025 1.972 2.171 - 2TET C24 47 2.008 2.052 1.951 - 2TET C25 48 1.965 2.148 1.859 - 2TET C26 49 2.008 2.143 1.726 - 2TET C27 50 2.105 2.050 1.681 - 2TET C28 51 2.140 2.038 1.539 - 2TET C29 52 2.277 2.029 1.490 - 2TET C30 53 2.307 2.031 1.351 - 2TET C31 54 2.200 2.055 1.259 - 2TET O4 55 2.211 2.052 1.119 - 2TET C32 56 2.338 2.098 1.064 - 2TET C33 57 2.071 2.051 1.305 - 2TET C34 58 2.038 2.051 1.440 - 2TET C35 59 2.391 2.019 1.589 - 2TET C36 60 2.492 1.923 1.573 - 2TET C37 61 2.588 1.901 1.672 - 2TET C38 62 2.593 1.985 1.779 - 2TET C39 63 2.506 2.091 1.799 - 2TET C40 64 2.406 2.105 1.700 - 2TET C41 65 2.522 2.172 1.930 - 2TET N2 66 2.398 2.196 2.000 - 2TET C42 67 2.578 2.305 1.893 - 2TET C43 68 2.153 1.958 1.774 - 2TET C44 69 2.097 1.948 1.902 - 2TET H20 70 1.902 2.231 1.890 - 2TET H21 71 1.969 2.223 1.666 - 2TET H22 72 2.409 2.019 1.316 - 2TET H23 73 2.326 2.110 0.957 - 2TET H24 74 2.420 2.028 1.085 - 2TET H25 75 2.371 2.194 1.106 - 2TET H26 76 1.986 2.056 1.237 - 2TET H27 77 1.935 2.075 1.467 - 2TET H28 78 2.507 1.857 1.489 - 2TET H29 79 2.668 1.828 1.669 - 2TET H30 80 2.674 1.969 1.850 - 2TET H31 81 2.338 2.189 1.716 - 2TET H32 82 2.586 2.113 1.997 - 2TET H33 83 2.314 2.217 1.947 - 2TET H34 84 2.583 2.376 1.977 - 2TET H35 85 2.511 2.355 1.822 - 2TET H36 86 2.679 2.292 1.855 - 2TET H37 87 2.229 1.889 1.738 - 2TET H38 88 2.124 1.864 1.964 - 3TET C45 89 2.393 2.248 2.127 - 3TET O5 90 2.495 2.259 2.194 - 3TET C46 91 2.272 2.308 2.177 - 3TET C47 92 2.145 2.305 2.103 - 3TET C48 93 2.024 2.363 2.153 - 3TET C49 94 2.027 2.431 2.277 - 3TET C50 95 1.899 2.497 2.313 - 3TET C51 96 1.856 2.497 2.448 - 3TET C52 97 1.734 2.566 2.480 - 3TET C53 98 1.656 2.626 2.384 - 3TET O6 99 1.543 2.690 2.441 - 3TET C54 100 1.465 2.780 2.361 - 3TET C55 101 1.692 2.615 2.252 - 3TET C56 102 1.816 2.558 2.213 - 3TET C57 103 1.933 2.435 2.566 - 3TET C58 104 1.956 2.508 2.688 - 3TET C59 105 2.003 2.443 2.799 - 3TET C60 106 2.024 2.308 2.795 - 3TET C61 107 2.001 2.230 2.682 - 3TET C62 108 1.958 2.295 2.568 - 3TET C63 109 2.040 2.089 2.690 - 3TET N3 110 2.148 2.064 2.598 - 3TET C64 111 1.931 1.987 2.669 - 3TET C65 112 2.143 2.435 2.353 - 3TET C66 113 2.263 2.371 2.301 - 3TET H39 114 2.143 2.255 2.007 - 3TET H40 115 1.927 2.350 2.105 - 3TET H41 116 1.704 2.566 2.584 - 3TET H42 117 1.433 2.865 2.420 - 3TET H43 118 1.383 2.719 2.321 - 3TET H44 119 1.526 2.823 2.281 - 3TET H45 120 1.642 2.669 2.171 - 3TET H46 121 1.841 2.548 2.108 - 3TET H47 122 1.939 2.615 2.697 - 3TET H48 123 2.020 2.496 2.892 - 3TET H49 124 2.062 2.264 2.887 - 3TET H50 125 1.947 2.239 2.474 - 3TET H51 126 2.079 2.069 2.791 - 3TET H52 127 2.142 2.113 2.508 - 3TET H53 128 1.960 1.881 2.674 - 3TET H54 129 1.899 2.013 2.567 - 3TET H55 130 1.855 1.989 2.746 - 3TET H56 131 2.150 2.492 2.445 - 3TET H57 132 2.350 2.369 2.367 - 4TET C67 133 2.239 1.960 2.612 - 4TET O7 134 2.250 1.887 2.711 - 4TET C68 135 2.306 1.924 2.488 - 4TET C69 136 2.269 1.980 2.364 - 4TET C70 137 2.336 1.929 2.248 - 4TET C71 138 2.441 1.833 2.256 - 4TET C72 139 2.511 1.780 2.133 - 4TET C73 140 2.651 1.772 2.117 - 4TET C74 141 2.706 1.704 2.008 - 4TET C75 142 2.625 1.640 1.907 - 4TET O8 143 2.685 1.567 1.808 - 4TET C76 144 2.594 1.500 1.716 - 4TET C77 145 2.486 1.652 1.928 - 4TET C78 146 2.430 1.714 2.040 - 4TET C79 147 2.742 1.840 2.208 - 4TET C80 148 2.841 1.772 2.276 - 4TET C81 149 2.919 1.841 2.370 - 4TET C82 150 2.909 1.978 2.382 - 4TET C83 151 2.818 2.047 2.313 - 4TET C84 152 2.727 1.982 2.226 - 4TET C85 153 2.821 2.201 2.328 - 4TET N4 154 2.697 2.235 2.394 - 4TET C86 155 2.844 2.268 2.198 - 4TET C87 156 2.478 1.785 2.378 - 4TET C88 157 2.405 1.820 2.486 - 4TET H58 158 2.194 2.055 2.348 - 4TET H59 159 2.308 1.957 2.148 - 4TET H60 160 2.815 1.706 2.002 - 4TET H61 161 2.539 1.578 1.664 - 4TET H62 162 2.528 1.436 1.775 - 4TET H63 163 2.653 1.444 1.644 - 4TET H64 164 2.422 1.605 1.853 - 4TET H65 165 2.321 1.717 2.049 - 4TET H66 166 2.853 1.665 2.262 - 4TET H67 167 2.995 1.784 2.425 - 4TET H68 168 2.967 2.036 2.454 - 4TET H69 169 2.641 2.020 2.172 - 4TET H70 170 2.909 2.228 2.386 - 4TET H71 171 2.616 2.242 2.333 - 4TET H72 172 2.915 2.206 2.142 - 4TET H73 173 2.877 2.371 2.209 - 4TET H74 174 2.746 2.262 2.149 - 4TET H75 175 2.564 1.718 2.381 - 4TET H76 176 2.449 1.779 2.577 - 5CAP C89 177 1.973 2.726 1.757 - 5CAP O9 178 1.853 2.666 1.802 - 5CAP H77 179 1.962 2.748 1.650 - 5CAP H78 180 2.057 2.660 1.777 - 5CAP H79 181 1.986 2.821 1.810 - 6CAP C90 182 2.595 2.419 2.783 - 6CAP C91 183 2.510 2.324 2.696 - 6CAP C92 184 2.368 2.377 2.670 - 6CAP C93 185 2.504 2.192 2.770 - 6CAP O10 186 2.554 2.310 2.559 - 6CAP C94 187 2.672 2.252 2.530 - 6CAP O11 188 2.764 2.226 2.611 - 6CAP H80 189 2.577 2.414 2.890 - 6CAP H81 190 2.577 2.525 2.758 - 6CAP H82 191 2.704 2.406 2.767 - 6CAP H83 192 2.317 2.413 2.760 - 6CAP H84 193 2.305 2.299 2.625 - 6CAP H85 194 2.362 2.466 2.605 - 6CAP H86 195 2.598 2.178 2.823 - 6CAP H87 196 2.418 2.186 2.837 - 6CAP H88 197 2.491 2.113 2.696 - 4.33589 4.33589 4.33589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186000.0 - 197 - 1TET C1 1 1.961 2.513 1.860 - 1TET O1 2 2.043 2.439 1.808 - 1TET C2 3 1.818 2.482 1.851 - 1TET C3 4 1.767 2.384 1.768 - 1TET C4 5 1.630 2.344 1.773 - 1TET C5 6 1.542 2.399 1.862 - 1TET C6 7 1.399 2.364 1.864 - 1TET C7 8 1.325 2.322 1.980 - 1TET C8 9 1.187 2.297 1.961 - 1TET C9 10 1.120 2.311 1.840 - 1TET O2 11 0.983 2.286 1.840 - 1TET C10 12 0.934 2.256 1.714 - 1TET C11 13 1.190 2.363 1.729 - 1TET C12 14 1.335 2.384 1.742 - 1TET C13 15 1.387 2.314 2.112 - 1TET C14 16 1.344 2.387 2.220 - 1TET C15 17 1.418 2.385 2.337 - 1TET C16 18 1.533 2.307 2.342 - 1TET C17 19 1.559 2.209 2.248 - 1TET C18 20 1.484 2.213 2.129 - 1TET C19 21 1.675 2.116 2.263 - 1TET N1 22 1.743 2.087 2.136 - 1TET C20 23 1.617 1.984 2.317 - 1TET C21 24 1.598 2.496 1.951 - 1TET C22 25 1.728 2.534 1.947 - 1TET H1 26 1.827 2.336 1.692 - 1TET H2 27 1.593 2.270 1.702 - 1TET H3 28 1.133 2.253 2.044 - 1TET H4 29 0.852 2.185 1.720 - 1TET H5 30 1.016 2.216 1.653 - 1TET H6 31 0.894 2.348 1.671 - 1TET H7 32 1.146 2.392 1.634 - 1TET H8 33 1.389 2.429 1.660 - 1TET H9 34 1.260 2.456 2.207 - 1TET H10 35 1.399 2.465 2.408 - 1TET H11 36 1.595 2.316 2.430 - 1TET H12 37 1.508 2.146 2.047 - 1TET H13 38 1.745 2.161 2.334 - 1TET H14 39 1.694 2.073 2.048 - 1TET H15 40 1.599 1.999 2.423 - 1TET H16 41 1.687 1.898 2.309 - 1TET H17 42 1.523 1.964 2.266 - 1TET H18 43 1.532 2.544 2.025 - 1TET H19 44 1.765 2.605 2.020 - 2TET C23 45 1.869 2.036 2.125 - 2TET O3 46 1.936 1.999 2.220 - 2TET C24 47 1.910 2.006 1.989 - 2TET C25 48 1.845 2.045 1.870 - 2TET C26 49 1.898 2.017 1.742 - 2TET C27 50 2.022 1.955 1.726 - 2TET C28 51 2.075 1.931 1.590 - 2TET C29 52 2.208 1.937 1.544 - 2TET C30 53 2.234 1.916 1.406 - 2TET C31 54 2.130 1.876 1.319 - 2TET O4 55 2.149 1.851 1.187 - 2TET C32 56 2.283 1.884 1.137 - 2TET C33 57 2.002 1.857 1.367 - 2TET C34 58 1.974 1.882 1.497 - 2TET C35 59 2.325 1.984 1.624 - 2TET C36 60 2.447 1.920 1.616 - 2TET C37 61 2.561 1.959 1.686 - 2TET C38 62 2.545 2.071 1.768 - 2TET C39 63 2.427 2.142 1.773 - 2TET C40 64 2.316 2.100 1.707 - 2TET C41 65 2.418 2.271 1.847 - 2TET N2 66 2.311 2.264 1.949 - 2TET C42 67 2.392 2.394 1.756 - 2TET C43 68 2.086 1.914 1.844 - 2TET C44 69 2.030 1.929 1.973 - 2TET H20 70 1.743 2.079 1.887 - 2TET H21 71 1.845 2.051 1.654 - 2TET H22 72 2.331 1.944 1.368 - 2TET H23 73 2.285 1.854 1.032 - 2TET H24 74 2.358 1.818 1.179 - 2TET H25 75 2.310 1.990 1.145 - 2TET H26 76 1.928 1.820 1.296 - 2TET H27 77 1.878 1.868 1.543 - 2TET H28 78 2.445 1.830 1.556 - 2TET H29 79 2.653 1.901 1.678 - 2TET H30 80 2.631 2.097 1.829 - 2TET H31 81 2.219 2.147 1.720 - 2TET H32 82 2.513 2.282 1.899 - 2TET H33 83 2.213 2.253 1.922 - 2TET H34 84 2.479 2.411 1.693 - 2TET H35 85 2.379 2.486 1.814 - 2TET H36 86 2.303 2.380 1.695 - 2TET H37 87 2.183 1.863 1.837 - 2TET H38 88 2.079 1.884 2.058 - 3TET C45 89 2.326 2.279 2.088 - 3TET O5 90 2.436 2.285 2.141 - 3TET C46 91 2.209 2.310 2.176 - 3TET C47 92 2.081 2.319 2.122 - 3TET C48 93 1.973 2.359 2.205 - 3TET C49 94 1.989 2.403 2.337 - 3TET C50 95 1.875 2.461 2.414 - 3TET C51 96 1.842 2.437 2.549 - 3TET C52 97 1.733 2.511 2.606 - 3TET C53 98 1.658 2.603 2.526 - 3TET O6 99 1.546 2.649 2.586 - 3TET C54 100 1.462 2.749 2.518 - 3TET C55 101 1.694 2.626 2.393 - 3TET C56 102 1.804 2.558 2.339 - 3TET C57 103 1.908 2.339 2.639 - 3TET C58 104 1.930 2.373 2.772 - 3TET C59 105 1.997 2.282 2.847 - 3TET C60 106 2.027 2.156 2.801 - 3TET C61 107 1.999 2.118 2.673 - 3TET C62 108 1.939 2.208 2.592 - 3TET C63 109 2.030 1.981 2.626 - 3TET N3 110 2.129 1.973 2.519 - 3TET C64 111 1.898 1.914 2.583 - 3TET C65 112 2.116 2.386 2.391 - 3TET C66 113 2.223 2.343 2.310 - 3TET H39 114 2.059 2.298 2.018 - 3TET H40 115 1.876 2.379 2.160 - 3TET H41 116 1.694 2.491 2.706 - 3TET H42 117 1.413 2.705 2.431 - 3TET H43 118 1.529 2.828 2.482 - 3TET H44 119 1.389 2.792 2.587 - 3TET H45 120 1.638 2.686 2.323 - 3TET H46 121 1.828 2.584 2.237 - 3TET H47 122 1.905 2.469 2.815 - 3TET H48 123 2.026 2.305 2.949 - 3TET H49 124 2.077 2.086 2.866 - 3TET H50 125 1.919 2.190 2.487 - 3TET H51 126 2.064 1.922 2.712 - 3TET H52 127 2.099 1.991 2.424 - 3TET H53 128 1.856 1.950 2.487 - 3TET H54 129 1.823 1.948 2.655 - 3TET H55 130 1.910 1.806 2.580 - 3TET H56 131 2.140 2.416 2.493 - 3TET H57 132 2.321 2.335 2.355 - 4TET C67 133 2.261 1.948 2.538 - 4TET O7 134 2.299 1.925 2.651 - 4TET C68 135 2.354 1.928 2.422 - 4TET C69 136 2.312 1.949 2.288 - 4TET C70 137 2.399 1.924 2.180 - 4TET C71 138 2.519 1.860 2.201 - 4TET C72 139 2.598 1.806 2.083 - 4TET C73 140 2.738 1.823 2.071 - 4TET C74 141 2.805 1.769 1.967 - 4TET C75 142 2.737 1.687 1.871 - 4TET O8 143 2.792 1.622 1.768 - 4TET C76 144 2.928 1.634 1.741 - 4TET C77 145 2.599 1.667 1.887 - 4TET C78 146 2.529 1.732 1.989 - 4TET C79 147 2.821 1.909 2.159 - 4TET C80 148 2.925 1.863 2.239 - 4TET C81 149 2.994 1.946 2.324 - 4TET C82 150 2.956 2.082 2.338 - 4TET C83 151 2.850 2.128 2.254 - 4TET C84 152 2.790 2.045 2.163 - 4TET C85 153 2.797 2.268 2.276 - 4TET N4 154 2.664 2.263 2.337 - 4TET C86 155 2.821 2.351 2.150 - 4TET C87 156 2.563 1.834 2.335 - 4TET C88 157 2.480 1.865 2.438 - 4TET H58 158 2.221 2.006 2.268 - 4TET H59 159 2.363 1.949 2.081 - 4TET H60 160 2.912 1.787 1.959 - 4TET H61 161 2.988 1.609 1.829 - 4TET H62 162 2.956 1.738 1.718 - 4TET H63 163 2.952 1.571 1.654 - 4TET H64 164 2.543 1.595 1.827 - 4TET H65 165 2.424 1.712 2.006 - 4TET H66 166 2.955 1.759 2.227 - 4TET H67 167 3.063 1.909 2.399 - 4TET H68 168 2.989 2.145 2.419 - 4TET H69 169 2.706 2.070 2.100 - 4TET H70 170 2.864 2.312 2.350 - 4TET H71 171 2.582 2.240 2.281 - 4TET H72 172 2.747 2.321 2.076 - 4TET H73 173 2.918 2.342 2.103 - 4TET H74 174 2.798 2.456 2.171 - 4TET H75 175 2.661 1.792 2.351 - 4TET H76 176 2.524 1.858 2.537 - 5CAP C89 177 2.133 2.639 1.954 - 5CAP O9 178 1.992 2.626 1.928 - 5CAP H77 179 2.167 2.560 2.021 - 5CAP H78 180 2.147 2.736 2.003 - 5CAP H79 181 2.199 2.633 1.866 - 6CAP C90 182 2.563 2.390 2.715 - 6CAP C91 183 2.489 2.263 2.659 - 6CAP C92 184 2.338 2.302 2.668 - 6CAP C93 185 2.524 2.126 2.730 - 6CAP O10 186 2.513 2.254 2.516 - 6CAP C94 187 2.639 2.244 2.474 - 6CAP O11 188 2.737 2.210 2.548 - 6CAP H80 189 2.558 2.470 2.640 - 6CAP H81 190 2.667 2.367 2.740 - 6CAP H82 191 2.513 2.429 2.803 - 6CAP H83 192 2.301 2.308 2.771 - 6CAP H84 193 2.283 2.229 2.607 - 6CAP H85 194 2.317 2.401 2.629 - 6CAP H86 195 2.457 2.106 2.815 - 6CAP H87 196 2.523 2.044 2.658 - 6CAP H88 197 2.624 2.127 2.777 - 4.35210 4.35210 4.35210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234000.0 - 197 - 1TET C1 1 1.041 2.257 1.634 - 1TET O1 2 0.932 2.234 1.573 - 1TET C2 3 1.124 2.139 1.683 - 1TET C3 4 1.259 2.153 1.716 - 1TET C4 5 1.334 2.048 1.763 - 1TET C5 6 1.273 1.917 1.773 - 1TET C6 7 1.344 1.792 1.804 - 1TET C7 8 1.447 1.785 1.905 - 1TET C8 9 1.517 1.660 1.915 - 1TET C9 10 1.488 1.544 1.836 - 1TET O2 11 1.548 1.428 1.864 - 1TET C10 12 1.532 1.319 1.770 - 1TET C11 13 1.381 1.555 1.744 - 1TET C12 14 1.314 1.676 1.728 - 1TET C13 15 1.488 1.890 1.997 - 1TET C14 16 1.390 1.974 2.058 - 1TET C15 17 1.415 2.080 2.145 - 1TET C16 18 1.546 2.091 2.187 - 1TET C17 19 1.649 2.011 2.136 - 1TET C18 20 1.622 1.914 2.037 - 1TET C19 21 1.789 2.034 2.187 - 1TET N1 22 1.867 2.084 2.075 - 1TET C20 23 1.845 1.910 2.244 - 1TET C21 24 1.130 1.907 1.746 - 1TET C22 25 1.059 2.015 1.708 - 1TET H1 26 1.304 2.252 1.700 - 1TET H2 27 1.440 2.051 1.784 - 1TET H3 28 1.591 1.639 1.992 - 1TET H4 29 1.606 1.245 1.800 - 1TET H5 30 1.554 1.366 1.674 - 1TET H6 31 1.431 1.279 1.774 - 1TET H7 32 1.347 1.478 1.676 - 1TET H8 33 1.235 1.679 1.654 - 1TET H9 34 1.288 1.947 2.032 - 1TET H10 35 1.338 2.150 2.177 - 1TET H11 36 1.567 2.170 2.261 - 1TET H12 37 1.703 1.861 1.989 - 1TET H13 38 1.780 2.105 2.271 - 1TET H14 39 1.852 2.040 1.984 - 1TET H15 40 1.776 1.868 2.318 - 1TET H16 41 1.943 1.929 2.291 - 1TET H17 42 1.867 1.842 2.161 - 1TET H18 43 1.089 1.808 1.763 - 1TET H19 44 0.951 2.007 1.711 - 2TET C23 45 1.927 2.208 2.064 - 2TET O3 46 1.929 2.272 2.168 - 2TET C24 47 1.996 2.250 1.944 - 2TET C25 48 2.028 2.385 1.929 - 2TET C26 49 2.108 2.425 1.821 - 2TET C27 50 2.152 2.331 1.723 - 2TET C28 51 2.231 2.375 1.608 - 2TET C29 52 2.356 2.314 1.570 - 2TET C30 53 2.419 2.354 1.457 - 2TET C31 54 2.362 2.454 1.372 - 2TET O4 55 2.417 2.495 1.252 - 2TET C32 56 2.542 2.434 1.208 - 2TET C33 57 2.252 2.518 1.416 - 2TET C34 58 2.184 2.480 1.524 - 2TET C35 59 2.411 2.201 1.656 - 2TET C36 60 2.426 2.075 1.596 - 2TET C37 61 2.465 1.970 1.677 - 2TET C38 62 2.507 1.988 1.808 - 2TET C39 63 2.503 2.116 1.864 - 2TET C40 64 2.446 2.220 1.789 - 2TET C41 65 2.562 2.144 1.998 - 2TET N2 66 2.472 2.242 2.056 - 2TET C42 67 2.706 2.200 1.988 - 2TET C43 68 2.116 2.200 1.738 - 2TET C44 69 2.037 2.159 1.847 - 2TET H20 70 1.995 2.457 2.003 - 2TET H21 71 2.132 2.531 1.813 - 2TET H22 72 2.508 2.302 1.420 - 2TET H23 73 2.626 2.474 1.265 - 2TET H24 74 2.559 2.451 1.101 - 2TET H25 75 2.533 2.324 1.211 - 2TET H26 76 2.204 2.593 1.353 - 2TET H27 77 2.095 2.532 1.558 - 2TET H28 78 2.392 2.066 1.493 - 2TET H29 79 2.477 1.874 1.624 - 2TET H30 80 2.545 1.900 1.858 - 2TET H31 81 2.447 2.322 1.828 - 2TET H32 82 2.575 2.048 2.048 - 2TET H33 83 2.414 2.298 1.993 - 2TET H34 84 2.707 2.300 1.942 - 2TET H35 85 2.774 2.146 1.922 - 2TET H36 86 2.750 2.210 2.088 - 2TET H37 87 2.151 2.121 1.671 - 2TET H38 88 2.003 2.056 1.854 - 3TET C45 89 2.461 2.278 2.188 - 3TET O5 90 2.519 2.203 2.269 - 3TET C46 91 2.398 2.401 2.240 - 3TET C47 92 2.318 2.480 2.156 - 3TET C48 93 2.264 2.603 2.204 - 3TET C49 94 2.286 2.637 2.342 - 3TET C50 95 2.234 2.761 2.394 - 3TET C51 96 2.159 2.777 2.518 - 3TET C52 97 2.117 2.902 2.561 - 3TET C53 98 2.143 3.017 2.490 - 3TET O6 99 2.102 3.134 2.549 - 3TET C54 100 2.170 3.251 2.506 - 3TET C55 101 2.216 3.003 2.365 - 3TET C56 102 2.261 2.881 2.326 - 3TET C57 103 2.112 2.659 2.593 - 3TET C58 104 2.130 2.668 2.734 - 3TET C59 105 2.081 2.568 2.817 - 3TET C60 106 2.020 2.457 2.760 - 3TET C61 107 2.001 2.447 2.622 - 3TET C62 108 2.040 2.554 2.543 - 3TET C63 109 1.920 2.332 2.574 - 3TET N3 110 2.011 2.254 2.501 - 3TET C64 111 1.804 2.375 2.487 - 3TET C65 112 2.367 2.557 2.418 - 3TET C66 113 2.422 2.440 2.372 - 3TET H39 114 2.281 2.459 2.055 - 3TET H40 115 2.214 2.671 2.137 - 3TET H41 116 2.063 2.915 2.655 - 3TET H42 117 2.279 3.239 2.516 - 3TET H43 118 2.146 3.333 2.574 - 3TET H44 119 2.157 3.286 2.404 - 3TET H45 120 2.239 3.095 2.312 - 3TET H46 121 2.318 2.880 2.232 - 3TET H47 122 2.192 2.749 2.774 - 3TET H48 123 2.089 2.563 2.925 - 3TET H49 124 1.971 2.382 2.823 - 3TET H50 125 2.012 2.563 2.438 - 3TET H51 126 1.884 2.269 2.654 - 3TET H52 127 2.011 2.265 2.400 - 3TET H53 128 1.737 2.439 2.546 - 3TET H54 129 1.739 2.294 2.452 - 3TET H55 130 1.845 2.440 2.410 - 3TET H56 131 2.384 2.585 2.522 - 3TET H57 132 2.479 2.370 2.433 - 4TET C67 133 2.096 2.156 2.553 - 4TET O7 134 2.098 2.131 2.673 - 4TET C68 135 2.168 2.075 2.446 - 4TET C69 136 2.177 2.116 2.312 - 4TET C70 137 2.220 2.034 2.213 - 4TET C71 138 2.279 1.905 2.236 - 4TET C72 139 2.320 1.825 2.126 - 4TET C73 140 2.436 1.744 2.119 - 4TET C74 141 2.465 1.672 1.998 - 4TET C75 142 2.383 1.679 1.887 - 4TET O8 143 2.415 1.625 1.766 - 4TET C76 144 2.552 1.592 1.736 - 4TET C77 145 2.261 1.747 1.895 - 4TET C78 146 2.234 1.815 2.013 - 4TET C79 147 2.532 1.742 2.230 - 4TET C80 148 2.561 1.624 2.299 - 4TET C81 149 2.651 1.608 2.407 - 4TET C82 150 2.714 1.725 2.450 - 4TET C83 151 2.694 1.849 2.386 - 4TET C84 152 2.598 1.857 2.278 - 4TET C85 153 2.759 1.972 2.431 - 4TET N4 154 2.657 2.066 2.469 - 4TET C86 155 2.841 2.028 2.324 - 4TET C87 156 2.266 1.854 2.370 - 4TET C88 157 2.209 1.934 2.470 - 4TET H58 158 2.143 2.217 2.291 - 4TET H59 159 2.215 2.076 2.114 - 4TET H60 160 2.545 1.599 1.991 - 4TET H61 161 2.564 1.600 1.627 - 4TET H62 162 2.573 1.490 1.770 - 4TET H63 163 2.625 1.663 1.774 - 4TET H64 164 2.195 1.753 1.809 - 4TET H65 165 2.140 1.868 2.008 - 4TET H66 166 2.493 1.543 2.274 - 4TET H67 167 2.667 1.512 2.457 - 4TET H68 168 2.777 1.718 2.538 - 4TET H69 169 2.576 1.950 2.226 - 4TET H70 170 2.829 1.953 2.513 - 4TET H71 171 2.594 2.098 2.396 - 4TET H72 172 2.770 2.062 2.247 - 4TET H73 173 2.901 1.953 2.272 - 4TET H74 174 2.903 2.114 2.353 - 4TET H75 175 2.314 1.761 2.400 - 4TET H76 176 2.204 1.898 2.572 - 5CAP C89 177 1.036 2.498 1.587 - 5CAP O9 178 1.099 2.380 1.650 - 5CAP H77 179 1.100 2.586 1.602 - 5CAP H78 180 0.948 2.506 1.652 - 5CAP H79 181 1.006 2.486 1.483 - 6CAP C90 182 2.399 2.113 2.802 - 6CAP C91 183 2.473 2.236 2.737 - 6CAP C92 184 2.578 2.283 2.838 - 6CAP C93 185 2.363 2.337 2.722 - 6CAP O10 186 2.525 2.196 2.608 - 6CAP C94 187 2.617 2.097 2.598 - 6CAP O11 188 2.679 2.040 2.686 - 6CAP H80 189 2.338 2.064 2.726 - 6CAP H81 190 2.328 2.150 2.876 - 6CAP H82 191 2.472 2.041 2.840 - 6CAP H83 192 2.525 2.328 2.923 - 6CAP H84 193 2.640 2.361 2.792 - 6CAP H85 194 2.650 2.211 2.878 - 6CAP H86 195 2.290 2.318 2.643 - 6CAP H87 196 2.304 2.356 2.811 - 6CAP H88 197 2.411 2.433 2.695 - 4.34467 4.34467 4.34467 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236000.0 - 197 - 1TET C1 1 1.989 2.537 1.908 - 1TET O1 2 2.080 2.473 1.848 - 1TET C2 3 1.849 2.492 1.882 - 1TET C3 4 1.820 2.390 1.791 - 1TET C4 5 1.683 2.342 1.778 - 1TET C5 6 1.578 2.396 1.853 - 1TET C6 7 1.439 2.341 1.843 - 1TET C7 8 1.367 2.308 1.962 - 1TET C8 9 1.228 2.280 1.950 - 1TET C9 10 1.162 2.281 1.825 - 1TET O2 11 1.030 2.250 1.799 - 1TET C10 12 0.953 2.211 1.913 - 1TET C11 13 1.238 2.308 1.711 - 1TET C12 14 1.374 2.340 1.718 - 1TET C13 15 1.432 2.292 2.091 - 1TET C14 16 1.405 2.380 2.190 - 1TET C15 17 1.468 2.369 2.312 - 1TET C16 18 1.557 2.264 2.338 - 1TET C17 19 1.588 2.175 2.234 - 1TET C18 20 1.522 2.187 2.111 - 1TET C19 21 1.691 2.062 2.263 - 1TET N1 22 1.771 2.057 2.143 - 1TET C20 23 1.624 1.931 2.292 - 1TET C21 24 1.607 2.505 1.928 - 1TET C22 25 1.736 2.545 1.949 - 1TET H1 26 1.897 2.350 1.726 - 1TET H2 27 1.658 2.270 1.701 - 1TET H3 28 1.186 2.256 2.047 - 1TET H4 29 0.938 2.296 1.979 - 1TET H5 30 1.001 2.127 1.962 - 1TET H6 31 0.854 2.185 1.874 - 1TET H7 32 1.184 2.321 1.618 - 1TET H8 33 1.421 2.374 1.626 - 1TET H9 34 1.339 2.466 2.174 - 1TET H10 35 1.437 2.436 2.392 - 1TET H11 36 1.601 2.257 2.437 - 1TET H12 37 1.545 2.124 2.026 - 1TET H13 38 1.750 2.088 2.351 - 1TET H14 39 1.723 2.081 2.056 - 1TET H15 40 1.698 1.861 2.332 - 1TET H16 41 1.585 1.888 2.199 - 1TET H17 42 1.540 1.939 2.362 - 1TET H18 43 1.527 2.562 1.975 - 1TET H19 44 1.735 2.636 2.009 - 2TET C23 45 1.892 1.993 2.128 - 2TET O3 46 1.951 1.939 2.220 - 2TET C24 47 1.940 1.987 1.991 - 2TET C25 48 1.875 2.056 1.886 - 2TET C26 49 1.919 2.041 1.755 - 2TET C27 50 2.031 1.959 1.724 - 2TET C28 51 2.087 1.943 1.588 - 2TET C29 52 2.230 1.961 1.554 - 2TET C30 53 2.270 1.946 1.419 - 2TET C31 54 2.176 1.917 1.317 - 2TET O4 55 2.221 1.903 1.186 - 2TET C32 56 2.355 1.934 1.151 - 2TET C33 57 2.043 1.891 1.356 - 2TET C34 58 2.000 1.903 1.487 - 2TET C35 59 2.342 1.990 1.647 - 2TET C36 60 2.455 1.912 1.655 - 2TET C37 61 2.562 1.953 1.729 - 2TET C38 62 2.554 2.061 1.812 - 2TET C39 63 2.442 2.142 1.810 - 2TET C40 64 2.337 2.106 1.725 - 2TET C41 65 2.439 2.278 1.878 - 2TET N2 66 2.320 2.280 1.959 - 2TET C42 67 2.449 2.397 1.787 - 2TET C43 68 2.098 1.894 1.828 - 2TET C44 69 2.050 1.910 1.955 - 2TET H20 70 1.789 2.119 1.902 - 2TET H21 71 1.865 2.086 1.673 - 2TET H22 72 2.374 1.958 1.392 - 2TET H23 73 2.438 1.892 1.208 - 2TET H24 74 2.379 2.040 1.157 - 2TET H25 75 2.365 1.898 1.048 - 2TET H26 76 1.970 1.863 1.281 - 2TET H27 77 1.896 1.883 1.507 - 2TET H28 78 2.462 1.829 1.585 - 2TET H29 79 2.655 1.896 1.731 - 2TET H30 80 2.627 2.090 1.887 - 2TET H31 81 2.253 2.174 1.716 - 2TET H32 82 2.528 2.286 1.942 - 2TET H33 83 2.239 2.327 1.918 - 2TET H34 84 2.397 2.483 1.833 - 2TET H35 85 2.394 2.384 1.693 - 2TET H36 86 2.550 2.421 1.753 - 2TET H37 87 2.179 1.823 1.812 - 2TET H38 88 2.106 1.853 2.027 - 3TET C45 89 2.326 2.286 2.097 - 3TET O5 90 2.423 2.263 2.165 - 3TET C46 91 2.203 2.322 2.176 - 3TET C47 92 2.071 2.313 2.122 - 3TET C48 93 1.963 2.355 2.197 - 3TET C49 94 1.980 2.414 2.318 - 3TET C50 95 1.865 2.478 2.383 - 3TET C51 96 1.815 2.449 2.512 - 3TET C52 97 1.702 2.509 2.567 - 3TET C53 98 1.629 2.605 2.500 - 3TET O6 99 1.518 2.657 2.563 - 3TET C54 100 1.428 2.743 2.493 - 3TET C55 101 1.670 2.628 2.368 - 3TET C56 102 1.788 2.571 2.311 - 3TET C57 103 1.896 2.359 2.605 - 3TET C58 104 1.935 2.411 2.729 - 3TET C59 105 2.010 2.335 2.818 - 3TET C60 106 2.045 2.200 2.788 - 3TET C61 107 1.994 2.146 2.670 - 3TET C62 108 1.924 2.229 2.577 - 3TET C63 109 2.029 2.001 2.638 - 3TET N3 110 2.114 1.982 2.521 - 3TET C64 111 1.899 1.920 2.630 - 3TET C65 112 2.106 2.424 2.374 - 3TET C66 113 2.219 2.381 2.304 - 3TET H39 114 2.075 2.268 2.023 - 3TET H40 115 1.862 2.343 2.158 - 3TET H41 116 1.678 2.475 2.667 - 3TET H42 117 1.471 2.840 2.466 - 3TET H43 118 1.338 2.756 2.555 - 3TET H44 119 1.383 2.684 2.412 - 3TET H45 120 1.613 2.698 2.308 - 3TET H46 121 1.819 2.597 2.210 - 3TET H47 122 1.896 2.504 2.768 - 3TET H48 123 2.029 2.387 2.911 - 3TET H49 124 2.091 2.134 2.861 - 3TET H50 125 1.908 2.184 2.479 - 3TET H51 126 2.076 1.962 2.728 - 3TET H52 127 2.075 2.006 2.430 - 3TET H53 128 1.918 1.814 2.644 - 3TET H54 129 1.851 1.936 2.533 - 3TET H55 130 1.834 1.955 2.711 - 3TET H56 131 2.119 2.476 2.468 - 3TET H57 132 2.316 2.390 2.353 - 4TET C67 133 2.246 1.950 2.529 - 4TET O7 134 2.296 1.943 2.638 - 4TET C68 135 2.317 1.916 2.406 - 4TET C69 136 2.280 1.961 2.281 - 4TET C70 137 2.352 1.928 2.156 - 4TET C71 138 2.463 1.844 2.166 - 4TET C72 139 2.540 1.792 2.054 - 4TET C73 140 2.679 1.783 2.045 - 4TET C74 141 2.729 1.711 1.937 - 4TET C75 142 2.647 1.651 1.845 - 4TET O8 143 2.702 1.568 1.741 - 4TET C76 144 2.845 1.571 1.709 - 4TET C77 145 2.513 1.669 1.848 - 4TET C78 146 2.460 1.735 1.957 - 4TET C79 147 2.766 1.857 2.135 - 4TET C80 148 2.891 1.802 2.181 - 4TET C81 149 2.978 1.879 2.258 - 4TET C82 150 2.940 2.010 2.297 - 4TET C83 151 2.818 2.066 2.260 - 4TET C84 152 2.733 1.989 2.176 - 4TET C85 153 2.775 2.211 2.280 - 4TET N4 154 2.643 2.229 2.348 - 4TET C86 155 2.779 2.285 2.146 - 4TET C87 156 2.497 1.806 2.292 - 4TET C88 157 2.435 1.838 2.418 - 4TET H58 158 2.198 2.033 2.282 - 4TET H59 159 2.314 1.955 2.058 - 4TET H60 160 2.837 1.706 1.926 - 4TET H61 161 2.862 1.509 1.621 - 4TET H62 162 2.904 1.541 1.795 - 4TET H63 163 2.875 1.673 1.681 - 4TET H64 164 2.458 1.620 1.768 - 4TET H65 165 2.352 1.745 1.964 - 4TET H66 166 2.937 1.708 2.151 - 4TET H67 167 3.077 1.845 2.282 - 4TET H68 168 3.009 2.068 2.357 - 4TET H69 169 2.638 2.032 2.148 - 4TET H70 170 2.855 2.252 2.344 - 4TET H71 171 2.558 2.225 2.292 - 4TET H72 172 2.734 2.384 2.158 - 4TET H73 173 2.730 2.236 2.062 - 4TET H74 174 2.880 2.306 2.112 - 4TET H75 175 2.579 1.736 2.307 - 4TET H76 176 2.477 1.795 2.508 - 5CAP C89 177 2.154 2.669 2.024 - 5CAP O9 178 2.016 2.632 2.004 - 5CAP H77 179 2.213 2.577 2.031 - 5CAP H78 180 2.168 2.719 2.119 - 5CAP H79 181 2.195 2.731 1.944 - 6CAP C90 182 2.549 2.484 2.685 - 6CAP C91 183 2.480 2.349 2.651 - 6CAP C92 184 2.328 2.384 2.668 - 6CAP C93 185 2.513 2.240 2.759 - 6CAP O10 186 2.501 2.294 2.518 - 6CAP C94 187 2.628 2.273 2.479 - 6CAP O11 188 2.730 2.291 2.542 - 6CAP H80 189 2.508 2.570 2.630 - 6CAP H81 190 2.658 2.486 2.671 - 6CAP H82 191 2.529 2.503 2.792 - 6CAP H83 192 2.268 2.294 2.651 - 6CAP H84 193 2.289 2.453 2.594 - 6CAP H85 194 2.311 2.422 2.769 - 6CAP H86 195 2.460 2.265 2.851 - 6CAP H87 196 2.489 2.138 2.728 - 6CAP H88 197 2.618 2.238 2.789 - 4.35151 4.35151 4.35151 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252000.0 - 197 - 1TET C1 1 1.696 2.121 1.583 - 1TET O1 2 1.768 2.208 1.542 - 1TET C2 3 1.580 2.152 1.667 - 1TET C3 4 1.491 2.046 1.701 - 1TET C4 5 1.383 2.061 1.785 - 1TET C5 6 1.359 2.193 1.838 - 1TET C6 7 1.248 2.209 1.930 - 1TET C7 8 1.267 2.274 2.056 - 1TET C8 9 1.155 2.303 2.134 - 1TET C9 10 1.022 2.273 2.093 - 1TET O2 11 0.919 2.319 2.167 - 1TET C10 12 0.795 2.246 2.161 - 1TET C11 13 1.004 2.213 1.970 - 1TET C12 14 1.117 2.171 1.892 - 1TET C13 15 1.404 2.291 2.119 - 1TET C14 16 1.432 2.417 2.168 - 1TET C15 17 1.552 2.435 2.232 - 1TET C16 18 1.649 2.335 2.237 - 1TET C17 19 1.618 2.207 2.187 - 1TET C18 20 1.492 2.185 2.127 - 1TET C19 21 1.725 2.101 2.194 - 1TET N1 22 1.797 2.112 2.064 - 1TET C20 23 1.674 1.955 2.213 - 1TET C21 24 1.439 2.301 1.801 - 1TET C22 25 1.553 2.278 1.723 - 1TET H1 26 1.515 1.943 1.679 - 1TET H2 27 1.317 1.979 1.812 - 1TET H3 28 1.168 2.342 2.234 - 1TET H4 29 0.725 2.311 2.214 - 1TET H5 30 0.808 2.151 2.214 - 1TET H6 31 0.755 2.227 2.061 - 1TET H7 32 0.907 2.183 1.933 - 1TET H8 33 1.100 2.121 1.797 - 1TET H9 34 1.361 2.499 2.163 - 1TET H10 35 1.574 2.531 2.279 - 1TET H11 36 1.749 2.354 2.274 - 1TET H12 37 1.472 2.089 2.083 - 1TET H13 38 1.794 2.125 2.275 - 1TET H14 39 1.746 2.150 1.985 - 1TET H15 40 1.611 1.930 2.127 - 1TET H16 41 1.616 1.949 2.304 - 1TET H17 42 1.760 1.887 2.222 - 1TET H18 43 1.423 2.396 1.848 - 1TET H19 44 1.624 2.360 1.726 - 2TET C23 45 1.931 2.083 2.048 - 2TET O3 46 1.999 2.028 2.141 - 2TET C24 47 1.997 2.099 1.923 - 2TET C25 48 1.967 2.207 1.837 - 2TET C26 49 2.028 2.230 1.718 - 2TET C27 50 2.130 2.142 1.671 - 2TET C28 51 2.194 2.171 1.544 - 2TET C29 52 2.332 2.158 1.519 - 2TET C30 53 2.386 2.171 1.392 - 2TET C31 54 2.303 2.213 1.281 - 2TET O4 55 2.335 2.228 1.154 - 2TET C32 56 2.468 2.206 1.109 - 2TET C33 57 2.170 2.232 1.309 - 2TET C34 58 2.111 2.207 1.433 - 2TET C35 59 2.428 2.111 1.619 - 2TET C36 60 2.490 1.988 1.606 - 2TET C37 61 2.568 1.943 1.715 - 2TET C38 62 2.590 2.020 1.831 - 2TET C39 63 2.538 2.148 1.835 - 2TET C40 64 2.459 2.195 1.727 - 2TET C41 65 2.565 2.233 1.956 - 2TET N2 66 2.441 2.268 2.023 - 2TET C42 67 2.641 2.362 1.916 - 2TET C43 68 2.155 2.029 1.747 - 2TET C44 69 2.099 2.009 1.874 - 2TET H20 70 1.882 2.272 1.853 - 2TET H21 71 1.995 2.316 1.661 - 2TET H22 72 2.494 2.164 1.379 - 2TET H23 73 2.547 2.249 1.172 - 2TET H24 74 2.479 2.252 1.010 - 2TET H25 75 2.484 2.099 1.098 - 2TET H26 76 2.105 2.253 1.225 - 2TET H27 77 2.004 2.224 1.448 - 2TET H28 78 2.473 1.927 1.518 - 2TET H29 79 2.618 1.847 1.705 - 2TET H30 80 2.645 1.978 1.914 - 2TET H31 81 2.410 2.293 1.719 - 2TET H32 82 2.634 2.181 2.024 - 2TET H33 83 2.356 2.266 1.965 - 2TET H34 84 2.593 2.414 1.834 - 2TET H35 85 2.741 2.330 1.888 - 2TET H36 86 2.666 2.425 2.003 - 2TET H37 87 2.229 1.955 1.722 - 2TET H38 88 2.123 1.921 1.932 - 3TET C45 89 2.427 2.297 2.157 - 3TET O5 90 2.521 2.265 2.230 - 3TET C46 91 2.304 2.354 2.210 - 3TET C47 92 2.183 2.353 2.133 - 3TET C48 93 2.071 2.408 2.187 - 3TET C49 94 2.065 2.475 2.309 - 3TET C50 95 1.949 2.556 2.341 - 3TET C51 96 1.889 2.537 2.467 - 3TET C52 97 1.773 2.611 2.492 - 3TET C53 98 1.728 2.703 2.398 - 3TET O6 99 1.618 2.767 2.436 - 3TET C54 100 1.538 2.849 2.342 - 3TET C55 101 1.796 2.724 2.277 - 3TET C56 102 1.904 2.650 2.248 - 3TET C57 103 1.936 2.443 2.574 - 3TET C58 104 1.964 2.491 2.703 - 3TET C59 105 2.002 2.409 2.809 - 3TET C60 106 2.027 2.272 2.779 - 3TET C61 107 1.996 2.219 2.648 - 3TET C62 108 1.951 2.304 2.545 - 3TET C63 109 1.994 2.070 2.637 - 3TET N3 110 2.091 2.032 2.535 - 3TET C64 111 1.857 2.017 2.590 - 3TET C65 112 2.180 2.476 2.386 - 3TET C66 113 2.300 2.415 2.337 - 3TET H39 114 2.182 2.310 2.033 - 3TET H40 115 1.987 2.399 2.119 - 3TET H41 116 1.727 2.595 2.588 - 3TET H42 117 1.446 2.887 2.387 - 3TET H43 118 1.519 2.790 2.252 - 3TET H44 119 1.604 2.931 2.312 - 3TET H45 120 1.759 2.797 2.205 - 3TET H46 121 1.952 2.655 2.151 - 3TET H47 122 1.952 2.599 2.710 - 3TET H48 123 2.021 2.454 2.906 - 3TET H49 124 2.051 2.212 2.866 - 3TET H50 125 1.944 2.268 2.443 - 3TET H51 126 2.015 2.021 2.733 - 3TET H52 127 2.064 2.033 2.437 - 3TET H53 128 1.857 1.908 2.582 - 3TET H54 129 1.822 2.063 2.497 - 3TET H55 130 1.788 2.049 2.669 - 3TET H56 131 2.186 2.537 2.476 - 3TET H57 132 2.387 2.411 2.401 - 4TET C67 133 2.218 1.983 2.567 - 4TET O7 134 2.247 1.960 2.687 - 4TET C68 135 2.315 1.948 2.456 - 4TET C69 136 2.298 1.998 2.322 - 4TET C70 137 2.359 1.947 2.214 - 4TET C71 138 2.461 1.853 2.234 - 4TET C72 139 2.536 1.796 2.118 - 4TET C73 140 2.681 1.790 2.113 - 4TET C74 141 2.737 1.726 1.998 - 4TET C75 142 2.660 1.661 1.900 - 4TET O8 143 2.721 1.588 1.807 - 4TET C76 144 2.652 1.549 1.685 - 4TET C77 145 2.524 1.669 1.911 - 4TET C78 146 2.464 1.724 2.027 - 4TET C79 147 2.777 1.844 2.214 - 4TET C80 148 2.894 1.781 2.263 - 4TET C81 149 2.989 1.840 2.350 - 4TET C82 150 2.957 1.963 2.403 - 4TET C83 151 2.842 2.032 2.358 - 4TET C84 152 2.756 1.975 2.260 - 4TET C85 153 2.816 2.171 2.408 - 4TET N4 154 2.682 2.182 2.460 - 4TET C86 155 2.843 2.269 2.300 - 4TET C87 156 2.493 1.811 2.366 - 4TET C88 157 2.422 1.855 2.478 - 4TET H58 158 2.221 2.072 2.302 - 4TET H59 159 2.347 1.985 2.113 - 4TET H60 160 2.844 1.713 1.978 - 4TET H61 161 2.611 1.641 1.642 - 4TET H62 162 2.570 1.480 1.707 - 4TET H63 163 2.710 1.496 1.609 - 4TET H64 164 2.463 1.632 1.830 - 4TET H65 165 2.356 1.731 2.033 - 4TET H66 166 2.912 1.677 2.236 - 4TET H67 167 3.082 1.792 2.380 - 4TET H68 168 3.027 2.005 2.474 - 4TET H69 169 2.665 2.027 2.232 - 4TET H70 170 2.887 2.188 2.489 - 4TET H71 171 2.610 2.221 2.399 - 4TET H72 172 2.945 2.256 2.264 - 4TET H73 173 2.827 2.375 2.318 - 4TET H74 174 2.780 2.259 2.211 - 4TET H75 175 2.567 1.734 2.385 - 4TET H76 176 2.441 1.812 2.575 - 5CAP C89 177 1.800 1.965 1.438 - 5CAP O9 178 1.705 1.992 1.533 - 5CAP H77 179 1.800 2.036 1.355 - 5CAP H78 180 1.770 1.869 1.395 - 5CAP H79 181 1.901 1.947 1.474 - 6CAP C90 182 2.560 2.371 2.843 - 6CAP C91 183 2.489 2.273 2.756 - 6CAP C92 184 2.341 2.309 2.737 - 6CAP C93 185 2.487 2.139 2.829 - 6CAP O10 186 2.541 2.270 2.623 - 6CAP C94 187 2.651 2.199 2.593 - 6CAP O11 188 2.736 2.160 2.673 - 6CAP H80 189 2.537 2.360 2.948 - 6CAP H81 190 2.527 2.473 2.819 - 6CAP H82 191 2.669 2.363 2.840 - 6CAP H83 192 2.340 2.402 2.681 - 6CAP H84 193 2.296 2.316 2.837 - 6CAP H85 194 2.291 2.237 2.670 - 6CAP H86 195 2.408 2.136 2.905 - 6CAP H87 196 2.483 2.058 2.756 - 6CAP H88 197 2.580 2.121 2.884 - 4.35652 4.35652 4.35652 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256000.0 - 197 - 1TET C1 1 1.727 2.129 1.588 - 1TET O1 2 1.782 2.233 1.568 - 1TET C2 3 1.602 2.137 1.666 - 1TET C3 4 1.509 2.029 1.657 - 1TET C4 5 1.401 2.024 1.747 - 1TET C5 6 1.371 2.142 1.822 - 1TET C6 7 1.263 2.140 1.917 - 1TET C7 8 1.265 2.197 2.047 - 1TET C8 9 1.147 2.196 2.124 - 1TET C9 10 1.030 2.126 2.082 - 1TET O2 11 0.925 2.122 2.160 - 1TET C10 12 0.792 2.127 2.100 - 1TET C11 13 1.036 2.058 1.957 - 1TET C12 14 1.145 2.065 1.876 - 1TET C13 15 1.386 2.262 2.111 - 1TET C14 16 1.374 2.389 2.175 - 1TET C15 17 1.479 2.445 2.245 - 1TET C16 18 1.598 2.382 2.249 - 1TET C17 19 1.622 2.257 2.178 - 1TET C18 20 1.514 2.201 2.109 - 1TET C19 21 1.753 2.185 2.199 - 1TET N1 22 1.815 2.168 2.063 - 1TET C20 23 1.721 2.048 2.258 - 1TET C21 24 1.454 2.253 1.811 - 1TET C22 25 1.570 2.249 1.746 - 1TET H1 26 1.522 1.944 1.589 - 1TET H2 27 1.348 1.930 1.757 - 1TET H3 28 1.143 2.259 2.214 - 1TET H4 29 0.786 2.035 2.041 - 1TET H5 30 0.782 2.215 2.036 - 1TET H6 31 0.717 2.128 2.181 - 1TET H7 32 0.948 2.006 1.919 - 1TET H8 33 1.127 2.003 1.790 - 1TET H9 34 1.278 2.437 2.165 - 1TET H10 35 1.472 2.540 2.296 - 1TET H11 36 1.670 2.433 2.312 - 1TET H12 37 1.532 2.106 2.058 - 1TET H13 38 1.821 2.239 2.265 - 1TET H14 39 1.773 2.210 1.979 - 1TET H15 40 1.814 1.998 2.289 - 1TET H16 41 1.675 1.987 2.180 - 1TET H17 42 1.658 2.055 2.347 - 1TET H18 43 1.437 2.348 1.861 - 1TET H19 44 1.633 2.337 1.751 - 2TET C23 45 1.952 2.132 2.055 - 2TET O3 46 2.012 2.091 2.154 - 2TET C24 47 2.015 2.158 1.929 - 2TET C25 48 1.980 2.271 1.848 - 2TET C26 49 2.043 2.281 1.721 - 2TET C27 50 2.145 2.192 1.681 - 2TET C28 51 2.212 2.212 1.555 - 2TET C29 52 2.348 2.180 1.535 - 2TET C30 53 2.390 2.168 1.403 - 2TET C31 54 2.304 2.188 1.292 - 2TET O4 55 2.341 2.170 1.162 - 2TET C32 56 2.475 2.207 1.127 - 2TET C33 57 2.169 2.216 1.317 - 2TET C34 58 2.121 2.237 1.446 - 2TET C35 59 2.452 2.142 1.633 - 2TET C36 60 2.520 2.024 1.623 - 2TET C37 61 2.622 1.980 1.717 - 2TET C38 62 2.642 2.055 1.827 - 2TET C39 63 2.569 2.173 1.847 - 2TET C40 64 2.475 2.218 1.744 - 2TET C41 65 2.587 2.245 1.977 - 2TET N2 66 2.460 2.275 2.039 - 2TET C42 67 2.652 2.377 1.939 - 2TET C43 68 2.178 2.082 1.767 - 2TET C44 69 2.117 2.069 1.891 - 2TET H20 70 1.898 2.336 1.877 - 2TET H21 71 2.016 2.371 1.666 - 2TET H22 72 2.494 2.139 1.383 - 2TET H23 73 2.500 2.220 1.021 - 2TET H24 74 2.538 2.123 1.156 - 2TET H25 75 2.500 2.299 1.183 - 2TET H26 76 2.105 2.237 1.231 - 2TET H27 77 2.017 2.264 1.460 - 2TET H28 78 2.509 1.962 1.536 - 2TET H29 79 2.671 1.886 1.693 - 2TET H30 80 2.714 2.017 1.900 - 2TET H31 81 2.428 2.314 1.760 - 2TET H32 82 2.649 2.183 2.041 - 2TET H33 83 2.385 2.280 1.970 - 2TET H34 84 2.589 2.443 1.879 - 2TET H35 85 2.747 2.363 1.887 - 2TET H36 86 2.679 2.433 2.030 - 2TET H37 87 2.259 2.012 1.743 - 2TET H38 88 2.150 1.989 1.956 - 3TET C45 89 2.433 2.310 2.170 - 3TET O5 90 2.520 2.283 2.251 - 3TET C46 91 2.307 2.374 2.214 - 3TET C47 92 2.195 2.374 2.132 - 3TET C48 93 2.077 2.436 2.184 - 3TET C49 94 2.066 2.488 2.310 - 3TET C50 95 1.947 2.563 2.350 - 3TET C51 96 1.883 2.548 2.472 - 3TET C52 97 1.767 2.621 2.497 - 3TET C53 98 1.710 2.710 2.401 - 3TET O6 99 1.592 2.766 2.442 - 3TET C54 100 1.531 2.869 2.364 - 3TET C55 101 1.775 2.722 2.282 - 3TET C56 102 1.888 2.647 2.250 - 3TET C57 103 1.935 2.465 2.579 - 3TET C58 104 1.966 2.532 2.698 - 3TET C59 105 2.005 2.457 2.808 - 3TET C60 106 2.023 2.319 2.801 - 3TET C61 107 1.999 2.251 2.678 - 3TET C62 108 1.953 2.327 2.573 - 3TET C63 109 2.025 2.105 2.665 - 3TET N3 110 2.105 2.064 2.547 - 3TET C64 111 1.904 2.020 2.689 - 3TET C65 112 2.176 2.475 2.393 - 3TET C66 113 2.298 2.419 2.350 - 3TET H39 114 2.194 2.331 2.032 - 3TET H40 115 1.998 2.445 2.110 - 3TET H41 116 1.726 2.621 2.597 - 3TET H42 117 1.447 2.910 2.423 - 3TET H43 118 1.485 2.824 2.277 - 3TET H44 119 1.602 2.951 2.356 - 3TET H45 120 1.731 2.791 2.210 - 3TET H46 121 1.930 2.662 2.151 - 3TET H47 122 1.941 2.637 2.704 - 3TET H48 123 2.014 2.510 2.902 - 3TET H49 124 2.062 2.259 2.883 - 3TET H50 125 1.923 2.278 2.481 - 3TET H51 126 2.087 2.074 2.750 - 3TET H52 127 2.081 2.105 2.457 - 3TET H53 128 1.827 2.029 2.613 - 3TET H54 129 1.871 2.046 2.789 - 3TET H55 130 1.931 1.914 2.684 - 3TET H56 131 2.177 2.522 2.491 - 3TET H57 132 2.378 2.411 2.424 - 4TET C67 133 2.229 1.992 2.553 - 4TET O7 134 2.258 1.950 2.663 - 4TET C68 135 2.289 1.943 2.426 - 4TET C69 136 2.271 2.003 2.301 - 4TET C70 137 2.329 1.954 2.178 - 4TET C71 138 2.408 1.842 2.186 - 4TET C72 139 2.481 1.787 2.068 - 4TET C73 140 2.618 1.754 2.067 - 4TET C74 141 2.671 1.689 1.953 - 4TET C75 142 2.599 1.674 1.831 - 4TET O8 143 2.667 1.632 1.723 - 4TET C76 144 2.590 1.550 1.629 - 4TET C77 145 2.466 1.718 1.828 - 4TET C78 146 2.405 1.771 1.943 - 4TET C79 147 2.705 1.790 2.185 - 4TET C80 148 2.801 1.702 2.231 - 4TET C81 149 2.884 1.736 2.341 - 4TET C82 150 2.882 1.860 2.400 - 4TET C83 151 2.790 1.953 2.352 - 4TET C84 152 2.705 1.924 2.244 - 4TET C85 153 2.800 2.091 2.410 - 4TET N4 154 2.670 2.134 2.469 - 4TET C86 155 2.851 2.189 2.304 - 4TET C87 156 2.424 1.778 2.308 - 4TET C88 157 2.366 1.824 2.423 - 4TET H58 158 2.210 2.092 2.289 - 4TET H59 159 2.319 2.007 2.084 - 4TET H60 160 2.773 1.656 1.961 - 4TET H61 161 2.510 1.489 1.673 - 4TET H62 162 2.658 1.483 1.575 - 4TET H63 163 2.539 1.609 1.552 - 4TET H64 164 2.407 1.714 1.737 - 4TET H65 165 2.300 1.793 1.947 - 4TET H66 166 2.813 1.601 2.195 - 4TET H67 167 2.962 1.665 2.366 - 4TET H68 168 2.949 1.892 2.480 - 4TET H69 169 2.638 1.996 2.199 - 4TET H70 170 2.878 2.093 2.487 - 4TET H71 171 2.592 2.157 2.406 - 4TET H72 172 2.960 2.183 2.300 - 4TET H73 173 2.817 2.289 2.331 - 4TET H74 174 2.804 2.176 2.205 - 4TET H75 175 2.486 1.689 2.309 - 4TET H76 176 2.386 1.777 2.519 - 5CAP C89 177 1.896 1.998 1.484 - 5CAP O9 178 1.761 2.008 1.540 - 5CAP H77 179 1.978 2.018 1.553 - 5CAP H78 180 1.906 2.075 1.407 - 5CAP H79 181 1.912 1.900 1.438 - 6CAP C90 182 2.604 2.388 2.814 - 6CAP C91 183 2.504 2.286 2.756 - 6CAP C92 184 2.365 2.343 2.757 - 6CAP C93 185 2.500 2.170 2.853 - 6CAP O10 186 2.532 2.246 2.619 - 6CAP C94 187 2.652 2.196 2.592 - 6CAP O11 188 2.747 2.184 2.670 - 6CAP H80 189 2.621 2.471 2.745 - 6CAP H81 190 2.702 2.348 2.838 - 6CAP H82 191 2.565 2.438 2.904 - 6CAP H83 192 2.305 2.265 2.708 - 6CAP H84 193 2.363 2.434 2.696 - 6CAP H85 194 2.320 2.355 2.855 - 6CAP H86 195 2.461 2.201 2.950 - 6CAP H87 196 2.434 2.092 2.813 - 6CAP H88 197 2.600 2.128 2.874 - 4.34976 4.34976 4.34976 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266000.0 - 197 - 1TET C1 1 1.934 2.465 1.748 - 1TET O1 2 2.012 2.495 1.843 - 1TET C2 3 1.793 2.421 1.782 - 1TET C3 4 1.712 2.343 1.691 - 1TET C4 5 1.584 2.304 1.734 - 1TET C5 6 1.532 2.357 1.854 - 1TET C6 7 1.386 2.328 1.873 - 1TET C7 8 1.331 2.301 2.000 - 1TET C8 9 1.189 2.306 2.015 - 1TET C9 10 1.098 2.338 1.907 - 1TET O2 11 0.962 2.332 1.937 - 1TET C10 12 0.878 2.398 1.840 - 1TET C11 13 1.159 2.357 1.783 - 1TET C12 14 1.296 2.351 1.761 - 1TET C13 15 1.418 2.275 2.115 - 1TET C14 16 1.393 2.358 2.225 - 1TET C15 17 1.475 2.341 2.332 - 1TET C16 18 1.582 2.252 2.340 - 1TET C17 19 1.599 2.162 2.234 - 1TET C18 20 1.521 2.183 2.122 - 1TET C19 21 1.704 2.056 2.237 - 1TET N1 22 1.788 2.055 2.122 - 1TET C20 23 1.636 1.915 2.251 - 1TET C21 24 1.612 2.431 1.941 - 1TET C22 25 1.741 2.461 1.902 - 1TET H1 26 1.763 2.306 1.602 - 1TET H2 27 1.531 2.234 1.669 - 1TET H3 28 1.160 2.282 2.116 - 1TET H4 29 0.775 2.414 1.875 - 1TET H5 30 0.879 2.338 1.749 - 1TET H6 31 0.909 2.499 1.813 - 1TET H7 32 1.094 2.363 1.695 - 1TET H8 33 1.335 2.361 1.661 - 1TET H9 34 1.317 2.435 2.221 - 1TET H10 35 1.454 2.410 2.414 - 1TET H11 36 1.653 2.253 2.423 - 1TET H12 37 1.533 2.120 2.033 - 1TET H13 38 1.773 2.076 2.321 - 1TET H14 39 1.735 2.058 2.034 - 1TET H15 40 1.556 1.918 2.325 - 1TET H16 41 1.715 1.844 2.276 - 1TET H17 42 1.597 1.880 2.155 - 1TET H18 43 1.566 2.472 2.031 - 1TET H19 44 1.796 2.527 1.969 - 2TET C23 45 1.925 2.022 2.114 - 2TET O3 46 1.981 1.998 2.217 - 2TET C24 47 1.981 2.005 1.978 - 2TET C25 48 1.924 2.080 1.866 - 2TET C26 49 1.975 2.059 1.738 - 2TET C27 50 2.081 1.971 1.719 - 2TET C28 51 2.127 1.944 1.582 - 2TET C29 52 2.261 1.961 1.545 - 2TET C30 53 2.306 1.924 1.414 - 2TET C31 54 2.214 1.879 1.321 - 2TET O4 55 2.262 1.848 1.197 - 2TET C32 56 2.162 1.847 1.094 - 2TET C33 57 2.076 1.863 1.364 - 2TET C34 58 2.039 1.892 1.492 - 2TET C35 59 2.358 2.010 1.647 - 2TET C36 60 2.476 1.935 1.666 - 2TET C37 61 2.571 1.972 1.756 - 2TET C38 62 2.551 2.091 1.832 - 2TET C39 63 2.443 2.172 1.813 - 2TET C40 64 2.344 2.129 1.724 - 2TET C41 65 2.437 2.299 1.894 - 2TET N2 66 2.322 2.308 1.975 - 2TET C42 67 2.449 2.418 1.797 - 2TET C43 68 2.138 1.903 1.832 - 2TET C44 69 2.089 1.921 1.959 - 2TET H20 70 1.856 2.161 1.885 - 2TET H21 71 1.925 2.113 1.657 - 2TET H22 72 2.407 1.953 1.392 - 2TET H23 73 2.203 1.826 0.995 - 2TET H24 74 2.112 1.944 1.083 - 2TET H25 75 2.080 1.780 1.121 - 2TET H26 76 2.002 1.817 1.299 - 2TET H27 77 1.934 1.888 1.519 - 2TET H28 78 2.484 1.839 1.615 - 2TET H29 79 2.656 1.908 1.777 - 2TET H30 80 2.625 2.116 1.908 - 2TET H31 81 2.251 2.185 1.717 - 2TET H32 82 2.525 2.306 1.959 - 2TET H33 83 2.233 2.332 1.930 - 2TET H34 84 2.548 2.425 1.750 - 2TET H35 85 2.433 2.513 1.849 - 2TET H36 86 2.374 2.397 1.721 - 2TET H37 87 2.222 1.835 1.817 - 2TET H38 88 2.127 1.860 2.040 - 3TET C45 89 2.325 2.316 2.111 - 3TET O5 90 2.426 2.290 2.171 - 3TET C46 91 2.202 2.352 2.190 - 3TET C47 92 2.072 2.348 2.127 - 3TET C48 93 1.961 2.385 2.202 - 3TET C49 94 1.974 2.419 2.336 - 3TET C50 95 1.853 2.472 2.405 - 3TET C51 96 1.822 2.445 2.538 - 3TET C52 97 1.710 2.512 2.605 - 3TET C53 98 1.640 2.605 2.535 - 3TET O6 99 1.530 2.651 2.601 - 3TET C54 100 1.539 2.790 2.640 - 3TET C55 101 1.674 2.638 2.403 - 3TET C56 102 1.781 2.569 2.338 - 3TET C57 103 1.890 2.345 2.625 - 3TET C58 104 1.922 2.383 2.756 - 3TET C59 105 1.976 2.283 2.838 - 3TET C60 106 1.997 2.153 2.798 - 3TET C61 107 1.976 2.119 2.665 - 3TET C62 108 1.920 2.211 2.579 - 3TET C63 109 2.008 1.979 2.620 - 3TET N3 110 2.113 1.977 2.512 - 3TET C64 111 1.889 1.909 2.559 - 3TET C65 112 2.097 2.400 2.402 - 3TET C66 113 2.209 2.376 2.326 - 3TET H39 114 2.057 2.318 2.023 - 3TET H40 115 1.861 2.376 2.162 - 3TET H41 116 1.680 2.481 2.705 - 3TET H42 117 1.601 2.798 2.731 - 3TET H43 118 1.436 2.813 2.663 - 3TET H44 119 1.582 2.856 2.564 - 3TET H45 120 1.610 2.712 2.356 - 3TET H46 121 1.804 2.608 2.239 - 3TET H47 122 1.902 2.481 2.798 - 3TET H48 123 2.006 2.305 2.941 - 3TET H49 124 2.049 2.091 2.869 - 3TET H50 125 1.899 2.181 2.477 - 3TET H51 126 2.045 1.923 2.707 - 3TET H52 127 2.085 1.999 2.417 - 3TET H53 128 1.807 1.939 2.624 - 3TET H54 129 1.902 1.801 2.569 - 3TET H55 130 1.864 1.932 2.456 - 3TET H56 131 2.104 2.422 2.508 - 3TET H57 132 2.304 2.377 2.379 - 4TET C67 133 2.244 1.939 2.540 - 4TET O7 134 2.278 1.906 2.655 - 4TET C68 135 2.341 1.926 2.429 - 4TET C69 136 2.310 1.975 2.300 - 4TET C70 137 2.392 1.938 2.191 - 4TET C71 138 2.505 1.858 2.205 - 4TET C72 139 2.584 1.805 2.096 - 4TET C73 140 2.726 1.822 2.094 - 4TET C74 141 2.803 1.751 1.998 - 4TET C75 142 2.741 1.670 1.904 - 4TET O8 143 2.802 1.608 1.797 - 4TET C76 144 2.923 1.661 1.747 - 4TET C77 145 2.605 1.646 1.911 - 4TET C78 146 2.526 1.713 2.004 - 4TET C79 147 2.801 1.919 2.176 - 4TET C80 148 2.913 1.871 2.248 - 4TET C81 149 2.988 1.959 2.323 - 4TET C82 150 2.958 2.095 2.332 - 4TET C83 151 2.839 2.138 2.273 - 4TET C84 152 2.758 2.048 2.197 - 4TET C85 153 2.792 2.274 2.290 - 4TET N4 154 2.663 2.266 2.359 - 4TET C86 155 2.774 2.349 2.158 - 4TET C87 156 2.536 1.824 2.336 - 4TET C88 157 2.461 1.860 2.446 - 4TET H58 158 2.221 2.034 2.278 - 4TET H59 159 2.362 1.974 2.092 - 4TET H60 160 2.910 1.770 1.991 - 4TET H61 161 2.930 1.768 1.769 - 4TET H62 162 2.934 1.647 1.640 - 4TET H63 163 3.006 1.599 1.785 - 4TET H64 164 2.570 1.569 1.844 - 4TET H65 165 2.421 1.690 2.019 - 4TET H66 166 2.931 1.763 2.246 - 4TET H67 167 3.072 1.921 2.380 - 4TET H68 168 3.019 2.160 2.393 - 4TET H69 169 2.668 2.084 2.149 - 4TET H70 170 2.872 2.330 2.341 - 4TET H71 171 2.579 2.254 2.304 - 4TET H72 172 2.699 2.304 2.093 - 4TET H73 173 2.869 2.358 2.102 - 4TET H74 174 2.746 2.453 2.180 - 4TET H75 175 2.627 1.769 2.362 - 4TET H76 176 2.498 1.825 2.541 - 5CAP C89 177 2.109 2.458 1.585 - 5CAP O9 178 1.973 2.452 1.614 - 5CAP H77 179 2.170 2.379 1.631 - 5CAP H78 180 2.155 2.546 1.631 - 5CAP H79 181 2.131 2.460 1.477 - 6CAP C90 182 2.511 2.182 2.752 - 6CAP C91 183 2.464 2.306 2.662 - 6CAP C92 184 2.508 2.429 2.730 - 6CAP C93 185 2.315 2.306 2.655 - 6CAP O10 186 2.512 2.289 2.530 - 6CAP C94 187 2.642 2.278 2.495 - 6CAP O11 188 2.738 2.289 2.570 - 6CAP H80 189 2.476 2.088 2.706 - 6CAP H81 190 2.457 2.190 2.847 - 6CAP H82 191 2.614 2.183 2.787 - 6CAP H83 192 2.479 2.517 2.671 - 6CAP H84 193 2.614 2.441 2.753 - 6CAP H85 194 2.467 2.436 2.831 - 6CAP H86 195 2.274 2.408 2.647 - 6CAP H87 196 2.278 2.246 2.571 - 6CAP H88 197 2.271 2.260 2.744 - 4.32044 4.32044 4.32044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 0.0 - 197 - 1TET C1 1 1.950 2.313 1.707 - 1TET O1 2 2.049 2.320 1.776 - 1TET C2 3 1.815 2.345 1.766 - 1TET C3 4 1.696 2.309 1.694 - 1TET C4 5 1.565 2.317 1.750 - 1TET C5 6 1.550 2.376 1.878 - 1TET C6 7 1.417 2.411 1.928 - 1TET C7 8 1.370 2.391 2.059 - 1TET C8 9 1.243 2.438 2.094 - 1TET C9 10 1.163 2.504 2.003 - 1TET O2 11 1.042 2.548 2.054 - 1TET C10 12 0.953 2.617 1.962 - 1TET C11 13 1.204 2.519 1.869 - 1TET C12 14 1.331 2.474 1.832 - 1TET C13 15 1.450 2.320 2.161 - 1TET C14 16 1.446 2.360 2.299 - 1TET C15 17 1.521 2.296 2.390 - 1TET C16 18 1.593 2.178 2.357 - 1TET C17 19 1.593 2.131 2.225 - 1TET C18 20 1.516 2.205 2.131 - 1TET C19 21 1.662 1.995 2.194 - 1TET N1 22 1.741 2.020 2.079 - 1TET C20 23 1.553 1.895 2.168 - 1TET C21 24 1.663 2.415 1.946 - 1TET C22 25 1.793 2.394 1.892 - 1TET H1 26 1.713 2.257 1.600 - 1TET H2 27 1.473 2.287 1.700 - 1TET H3 28 1.204 2.418 2.193 - 1TET H4 29 0.978 2.722 1.942 - 1TET H5 30 0.856 2.609 2.014 - 1TET H6 31 0.941 2.564 1.868 - 1TET H7 32 1.142 2.559 1.790 - 1TET H8 33 1.376 2.499 1.737 - 1TET H9 34 1.388 2.450 2.317 - 1TET H10 35 1.509 2.340 2.489 - 1TET H11 36 1.662 2.126 2.424 - 1TET H12 37 1.508 2.163 2.030 - 1TET H13 38 1.728 1.961 2.273 - 1TET H14 39 1.692 2.035 1.990 - 1TET H15 40 1.487 1.889 2.255 - 1TET H16 41 1.590 1.795 2.145 - 1TET H17 42 1.491 1.920 2.080 - 1TET H18 43 1.661 2.452 2.048 - 1TET H19 44 1.886 2.420 1.942 - 2TET C23 45 1.882 1.999 2.079 - 2TET O3 46 1.941 1.962 2.183 - 2TET C24 47 1.956 1.970 1.952 - 2TET C25 48 1.898 1.994 1.825 - 2TET C26 49 1.969 1.979 1.708 - 2TET C27 50 2.099 1.928 1.705 - 2TET C28 51 2.162 1.907 1.569 - 2TET C29 52 2.299 1.940 1.546 - 2TET C30 53 2.352 1.905 1.418 - 2TET C31 54 2.269 1.848 1.317 - 2TET O4 55 2.325 1.813 1.196 - 2TET C32 56 2.237 1.759 1.096 - 2TET C33 57 2.134 1.826 1.347 - 2TET C34 58 2.084 1.855 1.473 - 2TET C35 59 2.395 2.008 1.637 - 2TET C36 60 2.523 1.958 1.652 - 2TET C37 61 2.614 2.029 1.730 - 2TET C38 62 2.573 2.136 1.809 - 2TET C39 63 2.441 2.183 1.800 - 2TET C40 64 2.355 2.119 1.718 - 2TET C41 65 2.403 2.311 1.878 - 2TET N2 66 2.294 2.278 1.968 - 2TET C42 67 2.368 2.415 1.776 - 2TET C43 68 2.158 1.904 1.829 - 2TET C44 69 2.086 1.922 1.948 - 2TET H20 70 1.799 2.036 1.813 - 2TET H21 71 1.927 2.003 1.611 - 2TET H22 72 2.456 1.916 1.389 - 2TET H23 73 2.186 1.668 1.125 - 2TET H24 74 2.304 1.726 1.016 - 2TET H25 75 2.168 1.839 1.067 - 2TET H26 76 2.070 1.784 1.270 - 2TET H27 77 1.982 1.826 1.498 - 2TET H28 78 2.555 1.864 1.607 - 2TET H29 79 2.717 1.995 1.733 - 2TET H30 80 2.644 2.189 1.871 - 2TET H31 81 2.251 2.150 1.724 - 2TET H32 82 2.482 2.360 1.934 - 2TET H33 83 2.201 2.294 1.929 - 2TET H34 84 2.458 2.443 1.720 - 2TET H35 85 2.323 2.507 1.813 - 2TET H36 86 2.285 2.381 1.713 - 2TET H37 87 2.263 1.875 1.835 - 2TET H38 88 2.142 1.900 2.038 - 3TET C45 89 2.292 2.273 2.107 - 3TET O5 90 2.401 2.267 2.158 - 3TET C46 91 2.177 2.306 2.185 - 3TET C47 92 2.052 2.286 2.132 - 3TET C48 93 1.938 2.349 2.195 - 3TET C49 94 1.943 2.403 2.317 - 3TET C50 95 1.822 2.459 2.382 - 3TET C51 96 1.799 2.450 2.524 - 3TET C52 97 1.696 2.529 2.584 - 3TET C53 98 1.622 2.620 2.514 - 3TET O6 99 1.527 2.691 2.589 - 3TET C54 100 1.423 2.748 2.509 - 3TET C55 101 1.640 2.625 2.375 - 3TET C56 102 1.743 2.547 2.316 - 3TET C57 103 1.873 2.356 2.614 - 3TET C58 104 1.928 2.395 2.740 - 3TET C59 105 2.007 2.305 2.815 - 3TET C60 106 2.024 2.177 2.770 - 3TET C61 107 1.974 2.129 2.647 - 3TET C62 108 1.904 2.224 2.571 - 3TET C63 109 1.993 1.985 2.593 - 3TET N3 110 2.105 1.977 2.508 - 3TET C64 111 1.878 1.925 2.529 - 3TET C65 112 2.070 2.420 2.377 - 3TET C66 113 2.185 2.372 2.309 - 3TET H39 114 2.046 2.241 2.034 - 3TET H40 115 1.844 2.331 2.144 - 3TET H41 116 1.675 2.515 2.689 - 3TET H42 117 1.460 2.824 2.439 - 3TET H43 118 1.342 2.790 2.568 - 3TET H44 119 1.376 2.668 2.450 - 3TET H45 120 1.593 2.691 2.304 - 3TET H46 121 1.751 2.570 2.210 - 3TET H47 122 1.910 2.491 2.787 - 3TET H48 123 2.060 2.337 2.906 - 3TET H49 124 2.096 2.111 2.821 - 3TET H50 125 1.861 2.191 2.477 - 3TET H51 126 2.012 1.919 2.680 - 3TET H52 127 2.106 2.035 2.424 - 3TET H53 128 1.797 1.921 2.601 - 3TET H54 129 1.898 1.820 2.503 - 3TET H55 130 1.842 1.979 2.440 - 3TET H56 131 2.085 2.471 2.472 - 3TET H57 132 2.278 2.387 2.362 - 4TET C67 133 2.224 1.909 2.525 - 4TET O7 134 2.246 1.856 2.638 - 4TET C68 135 2.334 1.910 2.420 - 4TET C69 136 2.306 1.952 2.290 - 4TET C70 137 2.393 1.936 2.182 - 4TET C71 138 2.520 1.875 2.212 - 4TET C72 139 2.609 1.859 2.093 - 4TET C73 140 2.742 1.905 2.092 - 4TET C74 141 2.826 1.871 1.983 - 4TET C75 142 2.786 1.774 1.889 - 4TET O8 143 2.876 1.735 1.794 - 4TET C76 144 2.840 1.663 1.672 - 4TET C77 145 2.655 1.726 1.899 - 4TET C78 146 2.568 1.768 1.994 - 4TET C79 147 2.794 1.998 2.196 - 4TET C80 148 2.922 1.977 2.251 - 4TET C81 149 2.978 2.065 2.338 - 4TET C82 150 2.900 2.175 2.380 - 4TET C83 151 2.775 2.200 2.324 - 4TET C84 152 2.725 2.113 2.232 - 4TET C85 153 2.692 2.324 2.360 - 4TET N4 154 2.556 2.292 2.388 - 4TET C86 155 2.688 2.419 2.233 - 4TET C87 156 2.554 1.852 2.344 - 4TET C88 157 2.464 1.865 2.448 - 4TET H58 158 2.211 1.997 2.264 - 4TET H59 159 2.371 1.964 2.079 - 4TET H60 160 2.923 1.920 1.981 - 4TET H61 161 2.814 1.558 1.692 - 4TET H62 162 2.917 1.675 1.596 - 4TET H63 163 2.751 1.706 1.626 - 4TET H64 164 2.617 1.651 1.832 - 4TET H65 165 2.468 1.726 1.991 - 4TET H66 166 2.971 1.887 2.216 - 4TET H67 167 3.074 2.036 2.378 - 4TET H68 168 2.934 2.236 2.462 - 4TET H69 169 2.627 2.127 2.188 - 4TET H70 170 2.740 2.381 2.440 - 4TET H71 171 2.490 2.285 2.311 - 4TET H72 172 2.794 2.441 2.214 - 4TET H73 173 2.645 2.513 2.266 - 4TET H74 174 2.635 2.386 2.143 - 4TET H75 175 2.657 1.822 2.359 - 4TET H76 176 2.497 1.849 2.550 - 5CAP C89 177 2.073 2.263 1.509 - 5CAP O9 178 1.947 2.277 1.574 - 5CAP H77 179 2.128 2.177 1.549 - 5CAP H78 180 2.136 2.351 1.524 - 5CAP H79 181 2.057 2.244 1.402 - 6CAP C90 182 2.695 2.273 2.831 - 6CAP C91 183 2.561 2.239 2.751 - 6CAP C92 184 2.445 2.328 2.799 - 6CAP C93 185 2.524 2.096 2.771 - 6CAP O10 186 2.605 2.256 2.618 - 6CAP C94 187 2.514 2.261 2.515 - 6CAP O11 188 2.400 2.230 2.518 - 6CAP H80 189 2.687 2.251 2.938 - 6CAP H81 190 2.725 2.377 2.819 - 6CAP H82 191 2.773 2.208 2.791 - 6CAP H83 192 2.434 2.309 2.906 - 6CAP H84 193 2.356 2.295 2.744 - 6CAP H85 194 2.461 2.434 2.777 - 6CAP H86 195 2.524 2.070 2.878 - 6CAP H87 196 2.426 2.076 2.726 - 6CAP H88 197 2.599 2.030 2.725 - 4.31927 4.31927 4.31927 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2000.0 - 197 - 1TET C1 1 1.968 2.419 1.715 - 1TET O1 2 2.056 2.441 1.799 - 1TET C2 3 1.831 2.406 1.753 - 1TET C3 4 1.741 2.330 1.677 - 1TET C4 5 1.606 2.321 1.715 - 1TET C5 6 1.551 2.385 1.830 - 1TET C6 7 1.409 2.378 1.860 - 1TET C7 8 1.360 2.351 1.990 - 1TET C8 9 1.222 2.351 2.010 - 1TET C9 10 1.136 2.371 1.906 - 1TET O2 11 0.998 2.372 1.926 - 1TET C10 12 0.929 2.282 1.839 - 1TET C11 13 1.187 2.396 1.774 - 1TET C12 14 1.326 2.405 1.757 - 1TET C13 15 1.436 2.317 2.109 - 1TET C14 16 1.421 2.385 2.228 - 1TET C15 17 1.477 2.335 2.341 - 1TET C16 18 1.559 2.218 2.335 - 1TET C17 19 1.586 2.152 2.218 - 1TET C18 20 1.519 2.207 2.106 - 1TET C19 21 1.670 2.025 2.212 - 1TET N1 22 1.751 2.021 2.097 - 1TET C20 23 1.578 1.902 2.220 - 1TET C21 24 1.650 2.454 1.906 - 1TET C22 25 1.783 2.459 1.872 - 1TET H1 26 1.754 2.293 1.577 - 1TET H2 27 1.547 2.269 1.641 - 1TET H3 28 1.189 2.333 2.112 - 1TET H4 29 1.000 2.203 1.808 - 1TET H5 30 0.903 2.336 1.746 - 1TET H6 31 0.841 2.241 1.888 - 1TET H7 32 1.119 2.411 1.691 - 1TET H8 33 1.362 2.434 1.659 - 1TET H9 34 1.364 2.477 2.233 - 1TET H10 35 1.454 2.376 2.439 - 1TET H11 36 1.596 2.172 2.426 - 1TET H12 37 1.540 2.170 2.005 - 1TET H13 38 1.726 2.025 2.305 - 1TET H14 39 1.705 2.026 2.006 - 1TET H15 40 1.638 1.811 2.230 - 1TET H16 41 1.505 1.897 2.138 - 1TET H17 42 1.511 1.898 2.306 - 1TET H18 43 1.621 2.507 1.996 - 1TET H19 44 1.853 2.520 1.928 - 2TET C23 45 1.886 2.011 2.096 - 2TET O3 46 1.950 1.997 2.199 - 2TET C24 47 1.964 2.011 1.972 - 2TET C25 48 1.928 2.087 1.858 - 2TET C26 49 1.992 2.065 1.736 - 2TET C27 50 2.106 1.990 1.723 - 2TET C28 51 2.173 1.980 1.593 - 2TET C29 52 2.314 2.013 1.572 - 2TET C30 53 2.367 1.994 1.440 - 2TET C31 54 2.291 1.949 1.337 - 2TET O4 55 2.361 1.925 1.225 - 2TET C32 56 2.311 1.825 1.136 - 2TET C33 57 2.158 1.916 1.360 - 2TET C34 58 2.100 1.927 1.485 - 2TET C35 59 2.402 2.060 1.682 - 2TET C36 60 2.523 1.997 1.702 - 2TET C37 61 2.619 2.037 1.795 - 2TET C38 62 2.593 2.149 1.872 - 2TET C39 63 2.469 2.222 1.855 - 2TET C40 64 2.373 2.171 1.763 - 2TET C41 65 2.437 2.354 1.929 - 2TET N2 66 2.309 2.355 1.998 - 2TET C42 67 2.427 2.464 1.824 - 2TET C43 68 2.150 1.924 1.834 - 2TET C44 69 2.081 1.926 1.959 - 2TET H20 70 1.841 2.150 1.850 - 2TET H21 71 1.967 2.119 1.645 - 2TET H22 72 2.474 2.012 1.434 - 2TET H23 73 2.216 1.856 1.091 - 2TET H24 74 2.306 1.728 1.185 - 2TET H25 75 2.381 1.813 1.052 - 2TET H26 76 2.095 1.884 1.277 - 2TET H27 77 1.998 1.897 1.505 - 2TET H28 78 2.555 1.912 1.641 - 2TET H29 79 2.708 1.976 1.810 - 2TET H30 80 2.662 2.199 1.940 - 2TET H31 81 2.275 2.217 1.754 - 2TET H32 82 2.520 2.374 1.997 - 2TET H33 83 2.228 2.397 1.951 - 2TET H34 84 2.347 2.444 1.752 - 2TET H35 85 2.521 2.465 1.768 - 2TET H36 86 2.412 2.564 1.864 - 2TET H37 87 2.233 1.854 1.823 - 2TET H38 88 2.119 1.863 2.038 - 3TET C45 89 2.300 2.331 2.134 - 3TET O5 90 2.401 2.293 2.192 - 3TET C46 91 2.179 2.357 2.206 - 3TET C47 92 2.056 2.367 2.145 - 3TET C48 93 1.939 2.394 2.219 - 3TET C49 94 1.939 2.418 2.354 - 3TET C50 95 1.822 2.464 2.424 - 3TET C51 96 1.783 2.434 2.560 - 3TET C52 97 1.680 2.503 2.616 - 3TET C53 98 1.602 2.598 2.555 - 3TET O6 99 1.501 2.656 2.626 - 3TET C54 100 1.413 2.750 2.560 - 3TET C55 101 1.636 2.627 2.428 - 3TET C56 102 1.747 2.564 2.362 - 3TET C57 103 1.849 2.334 2.640 - 3TET C58 104 1.903 2.365 2.761 - 3TET C59 105 1.977 2.275 2.842 - 3TET C60 106 1.979 2.142 2.796 - 3TET C61 107 1.931 2.108 2.672 - 3TET C62 108 1.873 2.205 2.590 - 3TET C63 109 1.945 1.966 2.617 - 3TET N3 110 2.050 1.961 2.516 - 3TET C64 111 1.815 1.899 2.565 - 3TET C65 112 2.062 2.402 2.414 - 3TET C66 113 2.182 2.375 2.346 - 3TET H39 114 2.049 2.357 2.037 - 3TET H40 115 1.846 2.402 2.166 - 3TET H41 116 1.653 2.476 2.717 - 3TET H42 117 1.337 2.796 2.622 - 3TET H43 118 1.368 2.696 2.476 - 3TET H44 119 1.474 2.836 2.531 - 3TET H45 120 1.583 2.705 2.374 - 3TET H46 121 1.778 2.598 2.264 - 3TET H47 122 1.903 2.467 2.799 - 3TET H48 123 2.023 2.309 2.933 - 3TET H49 124 2.035 2.068 2.851 - 3TET H50 125 1.842 2.189 2.488 - 3TET H51 126 1.976 1.902 2.700 - 3TET H52 127 2.028 1.987 2.421 - 3TET H53 128 1.752 1.864 2.648 - 3TET H54 129 1.832 1.811 2.503 - 3TET H55 130 1.755 1.972 2.511 - 3TET H56 131 2.073 2.423 2.520 - 3TET H57 132 2.277 2.362 2.398 - 4TET C67 133 2.178 1.917 2.546 - 4TET O7 134 2.213 1.885 2.662 - 4TET C68 135 2.266 1.890 2.430 - 4TET C69 136 2.250 1.968 2.307 - 4TET C70 137 2.335 1.942 2.202 - 4TET C71 138 2.431 1.841 2.208 - 4TET C72 139 2.510 1.798 2.087 - 4TET C73 140 2.653 1.800 2.080 - 4TET C74 141 2.711 1.738 1.974 - 4TET C75 142 2.639 1.681 1.865 - 4TET O8 143 2.709 1.620 1.765 - 4TET C76 144 2.635 1.551 1.664 - 4TET C77 145 2.497 1.687 1.872 - 4TET C78 146 2.434 1.746 1.981 - 4TET C79 147 2.744 1.880 2.168 - 4TET C80 148 2.863 1.824 2.221 - 4TET C81 149 2.956 1.908 2.291 - 4TET C82 150 2.924 2.044 2.319 - 4TET C83 151 2.798 2.093 2.275 - 4TET C84 152 2.713 2.008 2.206 - 4TET C85 153 2.764 2.237 2.308 - 4TET N4 154 2.637 2.242 2.377 - 4TET C86 155 2.756 2.324 2.186 - 4TET C87 156 2.442 1.766 2.322 - 4TET C88 157 2.364 1.789 2.434 - 4TET H58 158 2.181 2.052 2.306 - 4TET H59 159 2.323 1.995 2.107 - 4TET H60 160 2.819 1.736 1.963 - 4TET H61 161 2.590 1.625 1.597 - 4TET H62 162 2.564 1.479 1.706 - 4TET H63 163 2.706 1.495 1.602 - 4TET H64 164 2.438 1.659 1.785 - 4TET H65 165 2.326 1.749 1.985 - 4TET H66 166 2.892 1.723 2.196 - 4TET H67 167 3.055 1.871 2.317 - 4TET H68 168 3.000 2.109 2.361 - 4TET H69 169 2.615 2.044 2.171 - 4TET H70 170 2.841 2.275 2.375 - 4TET H71 171 2.551 2.250 2.322 - 4TET H72 172 2.746 2.429 2.214 - 4TET H73 173 2.668 2.293 2.128 - 4TET H74 174 2.843 2.313 2.122 - 4TET H75 175 2.517 1.687 2.322 - 4TET H76 176 2.394 1.737 2.524 - 5CAP C89 177 2.122 2.383 1.538 - 5CAP O9 178 1.988 2.404 1.582 - 5CAP H77 179 2.191 2.463 1.566 - 5CAP H78 180 2.114 2.381 1.428 - 5CAP H79 181 2.165 2.292 1.579 - 6CAP C90 182 2.655 2.499 2.734 - 6CAP C91 183 2.713 2.358 2.718 - 6CAP C92 184 2.617 2.267 2.801 - 6CAP C93 185 2.854 2.356 2.785 - 6CAP O10 186 2.724 2.305 2.586 - 6CAP C94 187 2.616 2.290 2.501 - 6CAP O11 188 2.499 2.306 2.524 - 6CAP H80 189 2.714 2.571 2.676 - 6CAP H81 190 2.667 2.524 2.840 - 6CAP H82 191 2.549 2.513 2.711 - 6CAP H83 192 2.634 2.285 2.908 - 6CAP H84 193 2.650 2.165 2.778 - 6CAP H85 194 2.515 2.288 2.766 - 6CAP H86 195 2.910 2.434 2.734 - 6CAP H87 196 2.849 2.385 2.890 - 6CAP H88 197 2.912 2.266 2.768 - 4.35170 4.35170 4.35170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4000.0 - 197 - 1TET C1 1 1.865 2.484 1.756 - 1TET O1 2 1.913 2.567 1.831 - 1TET C2 3 1.725 2.443 1.778 - 1TET C3 4 1.651 2.378 1.678 - 1TET C4 5 1.515 2.343 1.694 - 1TET C5 6 1.449 2.380 1.815 - 1TET C6 7 1.309 2.340 1.831 - 1TET C7 8 1.258 2.279 1.952 - 1TET C8 9 1.128 2.237 1.945 - 1TET C9 10 1.038 2.253 1.841 - 1TET O2 11 0.909 2.212 1.832 - 1TET C10 12 0.858 2.143 1.947 - 1TET C11 13 1.088 2.316 1.722 - 1TET C12 14 1.221 2.356 1.720 - 1TET C13 15 1.347 2.261 2.070 - 1TET C14 16 1.314 2.320 2.194 - 1TET C15 17 1.395 2.310 2.310 - 1TET C16 18 1.512 2.233 2.296 - 1TET C17 19 1.542 2.167 2.178 - 1TET C18 20 1.458 2.189 2.064 - 1TET C19 21 1.656 2.071 2.174 - 1TET N1 22 1.751 2.107 2.072 - 1TET C20 23 1.623 1.924 2.167 - 1TET C21 24 1.516 2.463 1.901 - 1TET C22 25 1.653 2.486 1.888 - 1TET H1 26 1.698 2.355 1.584 - 1TET H2 27 1.452 2.288 1.626 - 1TET H3 28 1.086 2.183 2.029 - 1TET H4 29 0.925 2.063 1.978 - 1TET H5 30 0.766 2.089 1.924 - 1TET H6 31 0.843 2.206 2.036 - 1TET H7 32 1.027 2.340 1.635 - 1TET H8 33 1.261 2.416 1.640 - 1TET H9 34 1.228 2.387 2.203 - 1TET H10 35 1.366 2.360 2.402 - 1TET H11 36 1.563 2.205 2.388 - 1TET H12 37 1.491 2.136 1.976 - 1TET H13 38 1.710 2.087 2.268 - 1TET H14 39 1.719 2.130 1.978 - 1TET H15 40 1.540 1.898 2.237 - 1TET H16 41 1.712 1.871 2.201 - 1TET H17 42 1.594 1.886 2.068 - 1TET H18 43 1.465 2.498 1.992 - 1TET H19 44 1.692 2.541 1.972 - 2TET C23 45 1.883 2.071 2.076 - 2TET O3 46 1.936 2.039 2.187 - 2TET C24 47 1.964 2.070 1.954 - 2TET C25 48 1.914 2.123 1.830 - 2TET C26 49 1.983 2.120 1.710 - 2TET C27 50 2.110 2.052 1.702 - 2TET C28 51 2.176 2.036 1.572 - 2TET C29 52 2.320 2.034 1.566 - 2TET C30 53 2.379 2.001 1.442 - 2TET C31 54 2.306 1.963 1.332 - 2TET O4 55 2.385 1.926 1.224 - 2TET C32 56 2.323 1.900 1.101 - 2TET C33 57 2.168 1.973 1.337 - 2TET C34 58 2.100 2.010 1.455 - 2TET C35 59 2.413 2.062 1.672 - 2TET C36 60 2.501 1.970 1.726 - 2TET C37 61 2.587 2.009 1.831 - 2TET C38 62 2.571 2.131 1.890 - 2TET C39 63 2.471 2.219 1.855 - 2TET C40 64 2.392 2.185 1.741 - 2TET C41 65 2.446 2.343 1.934 - 2TET N2 66 2.318 2.332 2.006 - 2TET C42 67 2.449 2.473 1.851 - 2TET C43 68 2.154 1.996 1.824 - 2TET C44 69 2.078 2.001 1.947 - 2TET H20 70 1.815 2.164 1.823 - 2TET H21 71 1.951 2.166 1.618 - 2TET H22 72 2.486 1.990 1.438 - 2TET H23 73 2.245 1.974 1.076 - 2TET H24 74 2.275 1.802 1.112 - 2TET H25 75 2.393 1.900 1.019 - 2TET H26 76 2.108 1.938 1.253 - 2TET H27 77 1.993 2.005 1.460 - 2TET H28 78 2.509 1.873 1.676 - 2TET H29 79 2.664 1.941 1.869 - 2TET H30 80 2.633 2.147 1.978 - 2TET H31 81 2.325 2.266 1.713 - 2TET H32 82 2.525 2.358 2.010 - 2TET H33 83 2.233 2.317 1.952 - 2TET H34 84 2.367 2.470 1.778 - 2TET H35 85 2.546 2.485 1.803 - 2TET H36 86 2.430 2.554 1.922 - 2TET H37 87 2.242 1.932 1.822 - 2TET H38 88 2.117 1.943 2.031 - 3TET C45 89 2.300 2.376 2.134 - 3TET O5 90 2.391 2.432 2.190 - 3TET C46 91 2.170 2.393 2.193 - 3TET C47 92 2.053 2.381 2.121 - 3TET C48 93 1.930 2.412 2.181 - 3TET C49 94 1.917 2.458 2.310 - 3TET C50 95 1.784 2.503 2.361 - 3TET C51 96 1.727 2.468 2.484 - 3TET C52 97 1.605 2.522 2.522 - 3TET C53 98 1.528 2.614 2.440 - 3TET O6 99 1.407 2.662 2.487 - 3TET C54 100 1.369 2.793 2.446 - 3TET C55 101 1.586 2.644 2.309 - 3TET C56 102 1.709 2.594 2.278 - 3TET C57 103 1.792 2.365 2.575 - 3TET C58 104 1.787 2.392 2.714 - 3TET C59 105 1.843 2.305 2.800 - 3TET C60 106 1.897 2.183 2.758 - 3TET C61 107 1.902 2.150 2.624 - 3TET C62 108 1.850 2.242 2.531 - 3TET C63 109 1.958 2.017 2.590 - 3TET N3 110 2.071 2.040 2.500 - 3TET C64 111 1.852 1.926 2.525 - 3TET C65 112 2.033 2.455 2.386 - 3TET C66 113 2.156 2.419 2.336 - 3TET H39 114 2.049 2.349 2.017 - 3TET H40 115 1.838 2.400 2.124 - 3TET H41 116 1.555 2.499 2.615 - 3TET H42 117 1.454 2.846 2.402 - 3TET H43 118 1.332 2.851 2.532 - 3TET H44 119 1.286 2.774 2.377 - 3TET H45 120 1.531 2.701 2.235 - 3TET H46 121 1.748 2.613 2.179 - 3TET H47 122 1.747 2.485 2.754 - 3TET H48 123 1.855 2.325 2.906 - 3TET H49 124 1.933 2.111 2.831 - 3TET H50 125 1.855 2.222 2.425 - 3TET H51 126 1.990 1.958 2.677 - 3TET H52 127 2.052 2.046 2.400 - 3TET H53 128 1.783 1.889 2.602 - 3TET H54 129 1.893 1.833 2.482 - 3TET H55 130 1.796 1.972 2.443 - 3TET H56 131 2.026 2.487 2.490 - 3TET H57 132 2.248 2.428 2.395 - 4TET C67 133 2.204 2.017 2.531 - 4TET O7 134 2.236 2.003 2.646 - 4TET C68 135 2.298 1.965 2.426 - 4TET C69 136 2.293 2.019 2.303 - 4TET C70 137 2.368 1.962 2.198 - 4TET C71 138 2.441 1.845 2.216 - 4TET C72 139 2.514 1.779 2.110 - 4TET C73 140 2.648 1.723 2.133 - 4TET C74 141 2.697 1.640 2.026 - 4TET C75 142 2.628 1.616 1.908 - 4TET O8 143 2.693 1.532 1.819 - 4TET C76 144 2.626 1.500 1.694 - 4TET C77 145 2.500 1.669 1.894 - 4TET C78 146 2.451 1.753 1.989 - 4TET C79 147 2.736 1.764 2.240 - 4TET C80 148 2.825 1.672 2.297 - 4TET C81 149 2.908 1.730 2.393 - 4TET C82 150 2.903 1.858 2.449 - 4TET C83 151 2.806 1.948 2.395 - 4TET C84 152 2.732 1.899 2.282 - 4TET C85 153 2.810 2.089 2.441 - 4TET N4 154 2.817 2.089 2.585 - 4TET C86 155 2.703 2.191 2.379 - 4TET C87 156 2.448 1.797 2.346 - 4TET C88 157 2.384 1.854 2.456 - 4TET H58 158 2.223 2.095 2.267 - 4TET H59 159 2.366 2.004 2.098 - 4TET H60 160 2.800 1.607 2.033 - 4TET H61 161 2.681 1.433 1.629 - 4TET H62 162 2.596 1.588 1.636 - 4TET H63 163 2.533 1.446 1.712 - 4TET H64 164 2.443 1.633 1.809 - 4TET H65 165 2.348 1.786 1.984 - 4TET H66 166 2.824 1.572 2.256 - 4TET H67 167 2.972 1.658 2.444 - 4TET H68 168 2.977 1.889 2.521 - 4TET H69 169 2.662 1.961 2.228 - 4TET H70 170 2.908 2.127 2.410 - 4TET H71 171 2.746 2.032 2.633 - 4TET H72 172 2.714 2.203 2.270 - 4TET H73 173 2.710 2.291 2.424 - 4TET H74 174 2.600 2.158 2.392 - 4TET H75 175 2.511 1.710 2.361 - 4TET H76 176 2.398 1.804 2.551 - 5CAP C89 177 2.077 2.446 1.658 - 5CAP O9 178 1.937 2.406 1.670 - 5CAP H77 179 2.128 2.380 1.587 - 5CAP H78 180 2.147 2.444 1.742 - 5CAP H79 181 2.083 2.548 1.618 - 6CAP C90 182 2.872 2.482 2.759 - 6CAP C91 183 2.989 2.405 2.689 - 6CAP C92 184 3.093 2.353 2.791 - 6CAP C93 185 3.054 2.493 2.585 - 6CAP O10 186 2.929 2.297 2.607 - 6CAP C94 187 2.861 2.192 2.669 - 6CAP O11 188 2.844 2.166 2.784 - 6CAP H80 189 2.906 2.569 2.816 - 6CAP H81 190 2.826 2.415 2.832 - 6CAP H82 191 2.799 2.513 2.684 - 6CAP H83 192 3.139 2.436 2.844 - 6CAP H84 193 3.178 2.300 2.748 - 6CAP H85 194 3.053 2.284 2.866 - 6CAP H86 195 3.008 2.497 2.486 - 6CAP H87 196 3.058 2.599 2.616 - 6CAP H88 197 3.158 2.466 2.568 - 4.36837 4.36837 4.36837 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6000.0 - 197 - 1TET C1 1 1.938 3.042 1.887 - 1TET O1 2 1.905 3.163 1.893 - 1TET C2 3 1.847 2.947 1.818 - 1TET C3 4 1.859 2.806 1.839 - 1TET C4 5 1.758 2.722 1.796 - 1TET C5 6 1.647 2.778 1.718 - 1TET C6 7 1.535 2.691 1.672 - 1TET C7 8 1.478 2.579 1.748 - 1TET C8 9 1.380 2.503 1.686 - 1TET C9 10 1.332 2.522 1.553 - 1TET O2 11 1.232 2.429 1.517 - 1TET C10 12 1.226 2.398 1.375 - 1TET C11 13 1.390 2.627 1.481 - 1TET C12 14 1.487 2.709 1.544 - 1TET C13 15 1.501 2.550 1.894 - 1TET C14 16 1.531 2.654 1.982 - 1TET C15 17 1.555 2.620 2.114 - 1TET C16 18 1.559 2.492 2.163 - 1TET C17 19 1.521 2.387 2.074 - 1TET C18 20 1.497 2.421 1.941 - 1TET C19 21 1.519 2.245 2.120 - 1TET N1 22 1.614 2.174 2.034 - 1TET C20 23 1.385 2.181 2.105 - 1TET C21 24 1.648 2.910 1.692 - 1TET C22 25 1.743 2.994 1.737 - 1TET H1 26 1.934 2.765 1.905 - 1TET H2 27 1.772 2.615 1.810 - 1TET H3 28 1.334 2.422 1.741 - 1TET H4 29 1.312 2.339 1.341 - 1TET H5 30 1.210 2.484 1.310 - 1TET H6 31 1.138 2.335 1.361 - 1TET H7 32 1.362 2.641 1.377 - 1TET H8 33 1.531 2.794 1.489 - 1TET H9 34 1.540 2.757 1.952 - 1TET H10 35 1.568 2.698 2.189 - 1TET H11 36 1.565 2.480 2.270 - 1TET H12 37 1.481 2.334 1.877 - 1TET H13 38 1.556 2.242 2.223 - 1TET H14 39 1.623 2.195 1.934 - 1TET H15 40 1.319 2.229 2.180 - 1TET H16 41 1.385 2.077 2.138 - 1TET H17 42 1.346 2.187 2.003 - 1TET H18 43 1.568 2.960 1.640 - 1TET H19 44 1.721 3.101 1.726 - 2TET C23 45 1.688 2.060 2.061 - 2TET O3 46 1.688 2.018 2.173 - 2TET C24 47 1.756 1.995 1.954 - 2TET C25 48 1.788 2.063 1.833 - 2TET C26 49 1.853 1.997 1.727 - 2TET C27 50 1.898 1.861 1.741 - 2TET C28 51 1.972 1.798 1.628 - 2TET C29 52 2.100 1.737 1.641 - 2TET C30 53 2.161 1.687 1.528 - 2TET C31 54 2.101 1.692 1.401 - 2TET O4 55 2.180 1.647 1.292 - 2TET C32 56 2.123 1.671 1.165 - 2TET C33 57 1.971 1.750 1.392 - 2TET C34 58 1.911 1.801 1.503 - 2TET C35 59 2.189 1.744 1.755 - 2TET C36 60 2.252 1.626 1.808 - 2TET C37 61 2.339 1.628 1.911 - 2TET C38 62 2.370 1.752 1.971 - 2TET C39 63 2.314 1.872 1.924 - 2TET C40 64 2.217 1.864 1.820 - 2TET C41 65 2.342 2.001 1.994 - 2TET N2 66 2.239 2.030 2.090 - 2TET C42 67 2.359 2.125 1.896 - 2TET C43 68 1.869 1.796 1.865 - 2TET C44 69 1.803 1.863 1.965 - 2TET H20 70 1.759 2.166 1.814 - 2TET H21 71 1.871 2.039 1.628 - 2TET H22 72 2.264 1.654 1.533 - 2TET H23 73 2.016 1.653 1.154 - 2TET H24 74 2.173 1.612 1.087 - 2TET H25 75 2.148 1.771 1.128 - 2TET H26 76 1.916 1.766 1.299 - 2TET H27 77 1.820 1.858 1.489 - 2TET H28 78 2.214 1.530 1.771 - 2TET H29 79 2.385 1.535 1.944 - 2TET H30 80 2.442 1.755 2.052 - 2TET H31 81 2.171 1.957 1.787 - 2TET H32 82 2.439 1.988 2.043 - 2TET H33 83 2.141 2.009 2.071 - 2TET H34 84 2.394 2.216 1.946 - 2TET H35 85 2.261 2.138 1.851 - 2TET H36 86 2.422 2.105 1.810 - 2TET H37 87 1.900 1.693 1.880 - 2TET H38 88 1.783 1.809 2.057 - 3TET C45 89 2.264 2.073 2.218 - 3TET O5 90 2.383 2.091 2.247 - 3TET C46 91 2.168 2.082 2.327 - 3TET C47 92 2.040 2.023 2.316 - 3TET C48 93 1.953 2.031 2.419 - 3TET C49 94 1.979 2.089 2.547 - 3TET C50 95 1.874 2.105 2.657 - 3TET C51 96 1.903 2.089 2.793 - 3TET C52 97 1.797 2.102 2.886 - 3TET C53 98 1.668 2.129 2.849 - 3TET O6 99 1.576 2.136 2.956 - 3TET C54 100 1.442 2.096 2.933 - 3TET C55 101 1.638 2.143 2.709 - 3TET C56 102 1.743 2.129 2.618 - 3TET C57 103 2.038 2.047 2.832 - 3TET C58 104 2.105 2.124 2.928 - 3TET C59 105 2.231 2.089 2.978 - 3TET C60 106 2.287 1.971 2.926 - 3TET C61 107 2.220 1.887 2.833 - 3TET C62 108 2.093 1.928 2.793 - 3TET C63 109 2.274 1.749 2.799 - 3TET N3 110 2.348 1.757 2.672 - 3TET C64 111 2.176 1.636 2.804 - 3TET C65 112 2.110 2.152 2.563 - 3TET C66 113 2.198 2.146 2.450 - 3TET H39 114 1.997 1.982 2.225 - 3TET H40 115 1.849 2.004 2.405 - 3TET H41 116 1.816 2.099 2.992 - 3TET H42 117 1.436 2.032 2.845 - 3TET H43 118 1.382 2.185 2.916 - 3TET H44 119 1.406 2.036 3.018 - 3TET H45 120 1.540 2.165 2.669 - 3TET H46 121 1.720 2.141 2.512 - 3TET H47 122 2.065 2.221 2.954 - 3TET H48 123 2.278 2.156 3.050 - 3TET H49 124 2.387 1.946 2.959 - 3TET H50 125 2.044 1.865 2.720 - 3TET H51 126 2.344 1.728 2.880 - 3TET H52 127 2.325 1.832 2.609 - 3TET H53 128 2.223 1.537 2.801 - 3TET H54 129 2.118 1.642 2.712 - 3TET H55 130 2.114 1.650 2.893 - 3TET H56 131 2.148 2.203 2.652 - 3TET H57 132 2.289 2.199 2.477 - 4TET C67 133 2.470 1.686 2.651 - 4TET O7 134 2.508 1.606 2.738 - 4TET C68 135 2.538 1.704 2.521 - 4TET C69 136 2.492 1.792 2.418 - 4TET C70 137 2.567 1.809 2.303 - 4TET C71 138 2.694 1.745 2.284 - 4TET C72 139 2.769 1.782 2.167 - 4TET C73 140 2.795 1.915 2.130 - 4TET C74 141 2.854 1.938 2.004 - 4TET C75 142 2.885 1.834 1.914 - 4TET O8 143 2.949 1.872 1.802 - 4TET C76 144 2.981 1.771 1.713 - 4TET C77 145 2.864 1.700 1.956 - 4TET C78 146 2.802 1.674 2.078 - 4TET C79 147 2.783 2.027 2.224 - 4TET C80 148 2.829 2.020 2.359 - 4TET C81 149 2.806 2.134 2.440 - 4TET C82 150 2.732 2.241 2.393 - 4TET C83 151 2.699 2.254 2.258 - 4TET C84 152 2.717 2.142 2.174 - 4TET C85 153 2.633 2.382 2.211 - 4TET N4 154 2.490 2.364 2.214 - 4TET C86 155 2.666 2.412 2.066 - 4TET C87 156 2.738 1.652 2.382 - 4TET C88 157 2.661 1.634 2.502 - 4TET H58 158 2.397 1.844 2.426 - 4TET H59 159 2.534 1.878 2.224 - 4TET H60 160 2.885 2.034 1.965 - 4TET H61 161 2.902 1.700 1.687 - 4TET H62 162 3.071 1.722 1.750 - 4TET H63 163 3.018 1.813 1.619 - 4TET H64 164 2.886 1.617 1.889 - 4TET H65 165 2.754 1.580 2.105 - 4TET H66 166 2.887 1.934 2.389 - 4TET H67 167 2.836 2.119 2.544 - 4TET H68 168 2.719 2.327 2.457 - 4TET H69 169 2.684 2.139 2.071 - 4TET H70 170 2.667 2.463 2.275 - 4TET H71 171 2.453 2.272 2.235 - 4TET H72 172 2.775 2.417 2.053 - 4TET H73 173 2.629 2.508 2.031 - 4TET H74 174 2.629 2.340 1.992 - 4TET H75 175 2.834 1.604 2.369 - 4TET H76 176 2.701 1.567 2.578 - 5CAP C89 177 2.131 3.089 2.020 - 5CAP O9 178 2.043 2.991 1.953 - 5CAP H77 179 2.078 3.147 2.096 - 5CAP H78 180 2.175 3.155 1.945 - 5CAP H79 181 2.209 3.041 2.080 - 6CAP C90 182 2.427 2.828 2.186 - 6CAP C91 183 2.345 2.705 2.230 - 6CAP C92 184 2.218 2.692 2.150 - 6CAP C93 185 2.317 2.716 2.383 - 6CAP O10 186 2.438 2.597 2.197 - 6CAP C94 187 2.402 2.466 2.218 - 6CAP O11 188 2.291 2.422 2.251 - 6CAP H80 189 2.448 2.826 2.079 - 6CAP H81 190 2.518 2.839 2.246 - 6CAP H82 191 2.369 2.918 2.204 - 6CAP H83 192 2.242 2.670 2.046 - 6CAP H84 193 2.173 2.792 2.154 - 6CAP H85 194 2.143 2.621 2.183 - 6CAP H86 195 2.227 2.663 2.415 - 6CAP H87 196 2.401 2.672 2.438 - 6CAP H88 197 2.305 2.821 2.412 - 4.35766 4.35766 4.35766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8000.0 - 197 - 1TET C1 1 1.957 2.364 1.728 - 1TET O1 2 2.047 2.342 1.808 - 1TET C2 3 1.814 2.353 1.779 - 1TET C3 4 1.716 2.286 1.707 - 1TET C4 5 1.580 2.283 1.747 - 1TET C5 6 1.542 2.345 1.867 - 1TET C6 7 1.405 2.347 1.910 - 1TET C7 8 1.372 2.322 2.049 - 1TET C8 9 1.235 2.334 2.084 - 1TET C9 10 1.132 2.365 1.987 - 1TET O2 11 1.000 2.392 2.028 - 1TET C10 12 0.949 2.336 2.147 - 1TET C11 13 1.169 2.387 1.856 - 1TET C12 14 1.303 2.377 1.819 - 1TET C13 15 1.469 2.279 2.156 - 1TET C14 16 1.463 2.332 2.288 - 1TET C15 17 1.557 2.292 2.381 - 1TET C16 18 1.646 2.192 2.346 - 1TET C17 19 1.640 2.121 2.227 - 1TET C18 20 1.555 2.176 2.130 - 1TET C19 21 1.726 1.992 2.206 - 1TET N1 22 1.797 2.002 2.081 - 1TET C20 23 1.631 1.874 2.212 - 1TET C21 24 1.642 2.408 1.940 - 1TET C22 25 1.776 2.409 1.900 - 1TET H1 26 1.744 2.243 1.611 - 1TET H2 27 1.509 2.233 1.682 - 1TET H3 28 1.215 2.322 2.190 - 1TET H4 29 0.999 2.370 2.237 - 1TET H5 30 0.940 2.227 2.141 - 1TET H6 31 0.843 2.362 2.165 - 1TET H7 32 1.095 2.412 1.780 - 1TET H8 33 1.337 2.400 1.719 - 1TET H9 34 1.400 2.413 2.326 - 1TET H10 35 1.571 2.343 2.475 - 1TET H11 36 1.725 2.148 2.405 - 1TET H12 37 1.560 2.125 2.034 - 1TET H13 38 1.800 1.979 2.285 - 1TET H14 39 1.745 1.993 1.995 - 1TET H15 40 1.684 1.781 2.233 - 1TET H16 41 1.587 1.864 2.112 - 1TET H17 42 1.557 1.897 2.288 - 1TET H18 43 1.615 2.455 2.034 - 1TET H19 44 1.846 2.453 1.970 - 2TET C23 45 1.933 1.992 2.065 - 2TET O3 46 1.996 1.957 2.165 - 2TET C24 47 1.994 1.985 1.936 - 2TET C25 48 1.926 2.043 1.826 - 2TET C26 49 1.975 2.027 1.695 - 2TET C27 50 2.099 1.955 1.672 - 2TET C28 51 2.151 1.946 1.531 - 2TET C29 52 2.290 1.975 1.497 - 2TET C30 53 2.332 1.952 1.365 - 2TET C31 54 2.247 1.898 1.268 - 2TET O4 55 2.274 1.881 1.133 - 2TET C32 56 2.397 1.931 1.086 - 2TET C33 57 2.112 1.880 1.300 - 2TET C34 58 2.067 1.896 1.429 - 2TET C35 59 2.391 2.021 1.598 - 2TET C36 60 2.528 1.976 1.586 - 2TET C37 61 2.625 2.012 1.677 - 2TET C38 62 2.589 2.102 1.783 - 2TET C39 63 2.462 2.161 1.792 - 2TET C40 64 2.363 2.122 1.698 - 2TET C41 65 2.435 2.280 1.878 - 2TET N2 66 2.319 2.274 1.961 - 2TET C42 67 2.414 2.399 1.788 - 2TET C43 68 2.164 1.902 1.782 - 2TET C44 69 2.109 1.914 1.911 - 2TET H20 70 1.833 2.097 1.845 - 2TET H21 71 1.913 2.054 1.610 - 2TET H22 72 2.435 1.973 1.339 - 2TET H23 73 2.486 1.868 1.101 - 2TET H24 74 2.425 2.032 1.118 - 2TET H25 75 2.393 1.931 0.976 - 2TET H26 76 2.052 1.832 1.224 - 2TET H27 77 1.966 1.870 1.456 - 2TET H28 78 2.563 1.906 1.512 - 2TET H29 79 2.722 1.965 1.679 - 2TET H30 80 2.669 2.128 1.851 - 2TET H31 81 2.263 2.164 1.710 - 2TET H32 82 2.527 2.303 1.932 - 2TET H33 83 2.230 2.287 1.914 - 2TET H34 84 2.385 2.483 1.853 - 2TET H35 85 2.325 2.381 1.728 - 2TET H36 86 2.493 2.430 1.718 - 2TET H37 87 2.254 1.844 1.767 - 2TET H38 88 2.168 1.867 1.988 - 3TET C45 89 2.325 2.318 2.097 - 3TET O5 90 2.430 2.312 2.158 - 3TET C46 91 2.202 2.354 2.168 - 3TET C47 92 2.076 2.307 2.123 - 3TET C48 93 1.964 2.344 2.196 - 3TET C49 94 1.968 2.430 2.300 - 3TET C50 95 1.848 2.490 2.362 - 3TET C51 96 1.828 2.492 2.501 - 3TET C52 97 1.711 2.556 2.549 - 3TET C53 98 1.626 2.626 2.464 - 3TET O6 99 1.525 2.700 2.520 - 3TET C54 100 1.486 2.829 2.457 - 3TET C55 101 1.658 2.630 2.327 - 3TET C56 102 1.765 2.561 2.276 - 3TET C57 103 1.912 2.416 2.601 - 3TET C58 104 1.956 2.477 2.721 - 3TET C59 105 2.024 2.402 2.820 - 3TET C60 106 2.045 2.263 2.799 - 3TET C61 107 2.004 2.201 2.676 - 3TET C62 108 1.944 2.283 2.577 - 3TET C63 109 2.033 2.053 2.659 - 3TET N3 110 2.118 2.033 2.542 - 3TET C64 111 1.906 1.979 2.649 - 3TET C65 112 2.090 2.465 2.359 - 3TET C66 113 2.207 2.430 2.287 - 3TET H39 114 2.071 2.241 2.038 - 3TET H40 115 1.867 2.303 2.168 - 3TET H41 116 1.699 2.569 2.657 - 3TET H42 117 1.438 2.895 2.530 - 3TET H43 118 1.417 2.810 2.374 - 3TET H44 119 1.578 2.867 2.410 - 3TET H45 120 1.597 2.686 2.259 - 3TET H46 121 1.793 2.559 2.170 - 3TET H47 122 1.935 2.582 2.732 - 3TET H48 123 2.057 2.448 2.913 - 3TET H49 124 2.110 2.213 2.869 - 3TET H50 125 1.907 2.235 2.486 - 3TET H51 126 2.090 2.013 2.743 - 3TET H52 127 2.140 2.117 2.490 - 3TET H53 128 1.846 1.996 2.739 - 3TET H54 129 1.926 1.871 2.655 - 3TET H55 130 1.852 1.996 2.555 - 3TET H56 131 2.104 2.530 2.445 - 3TET H57 132 2.301 2.449 2.336 - 4TET C67 133 2.195 1.918 2.532 - 4TET O7 134 2.177 1.832 2.613 - 4TET C68 135 2.281 1.885 2.412 - 4TET C69 136 2.267 1.960 2.292 - 4TET C70 137 2.347 1.934 2.183 - 4TET C71 138 2.431 1.819 2.182 - 4TET C72 139 2.530 1.803 2.066 - 4TET C73 140 2.667 1.825 2.075 - 4TET C74 141 2.748 1.785 1.970 - 4TET C75 142 2.704 1.734 1.845 - 4TET O8 143 2.791 1.692 1.751 - 4TET C76 144 2.736 1.641 1.628 - 4TET C77 145 2.561 1.729 1.834 - 4TET C78 146 2.475 1.761 1.945 - 4TET C79 147 2.734 1.884 2.201 - 4TET C80 148 2.848 1.822 2.262 - 4TET C81 149 2.913 1.887 2.368 - 4TET C82 150 2.866 2.006 2.419 - 4TET C83 151 2.753 2.065 2.356 - 4TET C84 152 2.691 2.005 2.250 - 4TET C85 153 2.704 2.199 2.418 - 4TET N4 154 2.558 2.189 2.430 - 4TET C86 155 2.754 2.316 2.337 - 4TET C87 156 2.440 1.737 2.292 - 4TET C88 157 2.367 1.770 2.412 - 4TET H58 158 2.199 2.046 2.292 - 4TET H59 159 2.348 1.999 2.096 - 4TET H60 160 2.854 1.779 1.989 - 4TET H61 161 2.693 1.721 1.568 - 4TET H62 162 2.659 1.566 1.644 - 4TET H63 163 2.819 1.600 1.569 - 4TET H64 164 2.515 1.695 1.742 - 4TET H65 165 2.371 1.736 1.929 - 4TET H66 166 2.884 1.723 2.237 - 4TET H67 167 2.999 1.840 2.415 - 4TET H68 168 2.918 2.045 2.506 - 4TET H69 169 2.602 2.055 2.211 - 4TET H70 170 2.749 2.211 2.516 - 4TET H71 171 2.504 2.171 2.345 - 4TET H72 172 2.684 2.337 2.255 - 4TET H73 173 2.854 2.317 2.292 - 4TET H74 174 2.745 2.405 2.400 - 4TET H75 175 2.496 1.644 2.289 - 4TET H76 176 2.381 1.709 2.500 - 5CAP C89 177 2.104 2.356 1.542 - 5CAP O9 178 1.972 2.368 1.596 - 5CAP H77 179 2.093 2.392 1.439 - 5CAP H78 180 2.142 2.254 1.536 - 5CAP H79 181 2.171 2.423 1.596 - 6CAP C90 182 2.430 2.259 2.828 - 6CAP C91 183 2.493 2.365 2.740 - 6CAP C92 184 2.607 2.434 2.817 - 6CAP C93 185 2.391 2.468 2.700 - 6CAP O10 186 2.555 2.306 2.626 - 6CAP C94 187 2.486 2.251 2.529 - 6CAP O11 188 2.359 2.243 2.523 - 6CAP H80 189 2.501 2.193 2.878 - 6CAP H81 190 2.366 2.195 2.768 - 6CAP H82 191 2.372 2.304 2.910 - 6CAP H83 192 2.568 2.515 2.879 - 6CAP H84 193 2.665 2.478 2.735 - 6CAP H85 194 2.659 2.357 2.873 - 6CAP H86 195 2.371 2.532 2.786 - 6CAP H87 196 2.436 2.533 2.625 - 6CAP H88 197 2.296 2.425 2.666 - 4.35376 4.35376 4.35376 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10000.0 - 197 - 1TET C1 1 2.073 2.426 1.651 - 1TET O1 2 2.165 2.472 1.723 - 1TET C2 3 1.932 2.458 1.682 - 1TET C3 4 1.832 2.435 1.589 - 1TET C4 5 1.702 2.481 1.611 - 1TET C5 6 1.665 2.558 1.726 - 1TET C6 7 1.531 2.629 1.737 - 1TET C7 8 1.455 2.631 1.855 - 1TET C8 9 1.331 2.697 1.853 - 1TET C9 10 1.271 2.738 1.738 - 1TET O2 11 1.150 2.798 1.730 - 1TET C10 12 1.134 2.919 1.807 - 1TET C11 13 1.348 2.735 1.618 - 1TET C12 14 1.476 2.679 1.621 - 1TET C13 15 1.491 2.563 1.981 - 1TET C14 16 1.540 2.633 2.095 - 1TET C15 17 1.573 2.566 2.216 - 1TET C16 18 1.572 2.425 2.218 - 1TET C17 19 1.537 2.355 2.100 - 1TET C18 20 1.502 2.423 1.983 - 1TET C19 21 1.534 2.206 2.098 - 1TET N1 22 1.622 2.150 2.001 - 1TET C20 23 1.391 2.159 2.055 - 1TET C21 24 1.765 2.574 1.826 - 1TET C22 25 1.893 2.516 1.803 - 1TET H1 26 1.856 2.375 1.501 - 1TET H2 27 1.629 2.457 1.534 - 1TET H3 28 1.268 2.706 1.942 - 1TET H4 29 1.084 2.887 1.898 - 1TET H5 30 1.062 2.989 1.764 - 1TET H6 31 1.225 2.974 1.830 - 1TET H7 32 1.311 2.782 1.527 - 1TET H8 33 1.531 2.688 1.527 - 1TET H9 34 1.554 2.741 2.091 - 1TET H10 35 1.610 2.630 2.296 - 1TET H11 36 1.606 2.363 2.301 - 1TET H12 37 1.485 2.366 1.892 - 1TET H13 38 1.550 2.162 2.196 - 1TET H14 39 1.605 2.180 1.904 - 1TET H15 40 1.378 2.184 1.950 - 1TET H16 41 1.312 2.209 2.111 - 1TET H17 42 1.377 2.051 2.061 - 1TET H18 43 1.750 2.642 1.909 - 1TET H19 44 1.968 2.535 1.880 - 2TET C23 45 1.713 2.048 2.012 - 2TET O3 46 1.728 1.985 2.115 - 2TET C24 47 1.795 2.020 1.892 - 2TET C25 48 1.811 2.123 1.790 - 2TET C26 49 1.889 2.092 1.680 - 2TET C27 50 1.958 1.971 1.670 - 2TET C28 51 2.050 1.955 1.563 - 2TET C29 52 2.185 1.912 1.571 - 2TET C30 53 2.263 1.893 1.454 - 2TET C31 54 2.205 1.898 1.322 - 2TET O4 55 2.278 1.867 1.211 - 2TET C32 56 2.204 1.799 1.103 - 2TET C33 57 2.070 1.935 1.316 - 2TET C34 58 1.994 1.966 1.436 - 2TET C35 59 2.267 1.910 1.695 - 2TET C36 60 2.360 1.803 1.720 - 2TET C37 61 2.440 1.810 1.832 - 2TET C38 62 2.429 1.918 1.919 - 2TET C39 63 2.332 2.019 1.901 - 2TET C40 64 2.255 2.012 1.788 - 2TET C41 65 2.322 2.123 2.006 - 2TET N2 66 2.224 2.083 2.110 - 2TET C42 67 2.289 2.259 1.961 - 2TET C43 68 1.941 1.872 1.768 - 2TET C44 69 1.866 1.902 1.875 - 2TET H20 70 1.761 2.218 1.792 - 2TET H21 71 1.895 2.162 1.596 - 2TET H22 72 2.367 1.863 1.466 - 2TET H23 73 2.171 1.876 1.032 - 2TET H24 74 2.124 1.734 1.141 - 2TET H25 75 2.281 1.737 1.056 - 2TET H26 76 2.016 1.941 1.223 - 2TET H27 77 1.890 1.996 1.427 - 2TET H28 78 2.368 1.719 1.651 - 2TET H29 79 2.504 1.723 1.843 - 2TET H30 80 2.495 1.914 2.005 - 2TET H31 81 2.183 2.093 1.771 - 2TET H32 82 2.424 2.127 2.047 - 2TET H33 83 2.132 2.044 2.088 - 2TET H34 84 2.198 2.258 1.900 - 2TET H35 85 2.370 2.290 1.894 - 2TET H36 86 2.286 2.328 2.046 - 2TET H37 87 2.001 1.783 1.751 - 2TET H38 88 1.860 1.834 1.960 - 3TET C45 89 2.248 2.096 2.244 - 3TET O5 90 2.351 2.140 2.286 - 3TET C46 91 2.129 2.098 2.335 - 3TET C47 92 2.002 2.044 2.300 - 3TET C48 93 1.897 2.040 2.396 - 3TET C49 94 1.919 2.093 2.526 - 3TET C50 95 1.797 2.087 2.619 - 3TET C51 96 1.810 2.061 2.756 - 3TET C52 97 1.694 2.075 2.836 - 3TET C53 98 1.574 2.115 2.782 - 3TET O6 99 1.467 2.117 2.866 - 3TET C54 100 1.355 2.192 2.817 - 3TET C55 101 1.560 2.149 2.642 - 3TET C56 102 1.674 2.130 2.565 - 3TET C57 103 1.932 2.019 2.835 - 3TET C58 104 1.974 2.078 2.958 - 3TET C59 105 2.085 2.025 3.031 - 3TET C60 106 2.154 1.918 2.992 - 3TET C61 107 2.123 1.857 2.870 - 3TET C62 108 2.009 1.908 2.791 - 3TET C63 109 2.218 1.737 2.836 - 3TET N3 110 2.300 1.771 2.716 - 3TET C64 111 2.142 1.603 2.816 - 3TET C65 112 2.043 2.157 2.560 - 3TET C66 113 2.147 2.152 2.466 - 3TET H39 114 1.982 1.999 2.203 - 3TET H40 115 1.806 1.984 2.375 - 3TET H41 116 1.689 2.046 2.941 - 3TET H42 117 1.381 2.294 2.783 - 3TET H43 118 1.278 2.204 2.894 - 3TET H44 119 1.309 2.139 2.734 - 3TET H45 120 1.466 2.173 2.593 - 3TET H46 121 1.668 2.162 2.461 - 3TET H47 122 1.919 2.162 2.996 - 3TET H48 123 2.109 2.056 3.132 - 3TET H49 124 2.231 1.877 3.057 - 3TET H50 125 1.992 1.867 2.692 - 3TET H51 126 2.281 1.722 2.924 - 3TET H52 127 2.258 1.825 2.639 - 3TET H53 128 2.213 1.527 2.783 - 3TET H54 129 2.069 1.611 2.735 - 3TET H55 130 2.087 1.575 2.906 - 3TET H56 131 2.053 2.212 2.653 - 3TET H57 132 2.236 2.206 2.497 - 4TET C67 133 2.423 1.723 2.687 - 4TET O7 134 2.479 1.659 2.778 - 4TET C68 135 2.489 1.739 2.559 - 4TET C69 136 2.448 1.837 2.462 - 4TET C70 137 2.515 1.851 2.339 - 4TET C71 138 2.617 1.770 2.306 - 4TET C72 139 2.683 1.783 2.170 - 4TET C73 140 2.747 1.899 2.130 - 4TET C74 141 2.800 1.902 2.004 - 4TET C75 142 2.802 1.783 1.922 - 4TET O8 143 2.869 1.785 1.802 - 4TET C76 144 2.965 1.679 1.780 - 4TET C77 145 2.739 1.665 1.970 - 4TET C78 146 2.679 1.665 2.094 - 4TET C79 147 2.767 2.013 2.221 - 4TET C80 148 2.841 2.007 2.337 - 4TET C81 149 2.864 2.117 2.426 - 4TET C82 150 2.799 2.241 2.395 - 4TET C83 151 2.716 2.253 2.276 - 4TET C84 152 2.703 2.140 2.191 - 4TET C85 153 2.660 2.391 2.241 - 4TET N4 154 2.522 2.398 2.292 - 4TET C86 155 2.654 2.435 2.093 - 4TET C87 156 2.661 1.668 2.394 - 4TET C88 157 2.598 1.659 2.521 - 4TET H58 158 2.362 1.902 2.482 - 4TET H59 159 2.490 1.928 2.267 - 4TET H60 160 2.849 1.991 1.967 - 4TET H61 161 3.059 1.711 1.826 - 4TET H62 162 2.989 1.657 1.676 - 4TET H63 163 2.940 1.582 1.824 - 4TET H64 164 2.740 1.571 1.916 - 4TET H65 165 2.630 1.581 2.139 - 4TET H66 166 2.895 1.914 2.353 - 4TET H67 167 2.929 2.115 2.513 - 4TET H68 168 2.809 2.329 2.457 - 4TET H69 169 2.645 2.145 2.100 - 4TET H70 170 2.718 2.463 2.298 - 4TET H71 171 2.471 2.309 2.291 - 4TET H72 172 2.592 2.365 2.037 - 4TET H73 173 2.750 2.437 2.041 - 4TET H74 174 2.617 2.537 2.083 - 4TET H75 175 2.739 1.597 2.366 - 4TET H76 176 2.634 1.588 2.595 - 5CAP C89 177 2.234 2.305 1.521 - 5CAP O9 178 2.094 2.345 1.545 - 5CAP H77 179 2.265 2.250 1.610 - 5CAP H78 180 2.300 2.392 1.505 - 5CAP H79 181 2.234 2.236 1.437 - 6CAP C90 182 2.560 2.846 2.272 - 6CAP C91 183 2.450 2.753 2.311 - 6CAP C92 184 2.326 2.785 2.231 - 6CAP C93 185 2.423 2.757 2.465 - 6CAP O10 186 2.507 2.628 2.271 - 6CAP C94 187 2.445 2.507 2.292 - 6CAP O11 188 2.331 2.491 2.327 - 6CAP H80 189 2.572 2.841 2.162 - 6CAP H81 190 2.651 2.821 2.327 - 6CAP H82 191 2.537 2.952 2.289 - 6CAP H83 192 2.331 2.758 2.126 - 6CAP H84 193 2.295 2.888 2.250 - 6CAP H85 194 2.242 2.724 2.266 - 6CAP H86 195 2.433 2.858 2.507 - 6CAP H87 196 2.323 2.719 2.490 - 6CAP H88 197 2.493 2.695 2.519 - 4.34990 4.34990 4.34990 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12000.0 - 197 - 1TET C1 1 1.980 2.529 1.826 - 1TET O1 2 2.062 2.457 1.760 - 1TET C2 3 1.843 2.475 1.825 - 1TET C3 4 1.794 2.383 1.737 - 1TET C4 5 1.659 2.350 1.726 - 1TET C5 6 1.562 2.401 1.818 - 1TET C6 7 1.418 2.385 1.802 - 1TET C7 8 1.330 2.367 1.914 - 1TET C8 9 1.198 2.353 1.882 - 1TET C9 10 1.141 2.361 1.750 - 1TET O2 11 0.998 2.351 1.749 - 1TET C10 12 0.938 2.376 1.621 - 1TET C11 13 1.234 2.376 1.645 - 1TET C12 14 1.370 2.393 1.673 - 1TET C13 15 1.364 2.346 2.054 - 1TET C14 16 1.285 2.392 2.165 - 1TET C15 17 1.312 2.350 2.296 - 1TET C16 18 1.413 2.256 2.320 - 1TET C17 19 1.498 2.206 2.219 - 1TET C18 20 1.464 2.254 2.090 - 1TET C19 21 1.605 2.097 2.241 - 1TET N1 22 1.692 2.078 2.128 - 1TET C20 23 1.543 1.962 2.286 - 1TET C21 24 1.612 2.497 1.913 - 1TET C22 25 1.752 2.528 1.916 - 1TET H1 26 1.869 2.344 1.669 - 1TET H2 27 1.629 2.289 1.641 - 1TET H3 28 1.129 2.335 1.963 - 1TET H4 29 0.831 2.391 1.632 - 1TET H5 30 0.959 2.297 1.549 - 1TET H6 31 0.966 2.473 1.579 - 1TET H7 32 1.195 2.378 1.543 - 1TET H8 33 1.432 2.395 1.584 - 1TET H9 34 1.196 2.452 2.148 - 1TET H10 35 1.257 2.394 2.378 - 1TET H11 36 1.434 2.225 2.422 - 1TET H12 37 1.519 2.207 2.009 - 1TET H13 38 1.659 2.131 2.330 - 1TET H14 39 1.653 2.040 2.043 - 1TET H15 40 1.480 1.932 2.202 - 1TET H16 41 1.472 1.975 2.368 - 1TET H17 42 1.618 1.892 2.321 - 1TET H18 43 1.553 2.545 1.990 - 1TET H19 44 1.777 2.599 1.994 - 2TET C23 45 1.819 2.047 2.137 - 2TET O3 46 1.870 2.015 2.248 - 2TET C24 47 1.898 2.036 2.011 - 2TET C25 48 1.844 2.079 1.895 - 2TET C26 49 1.912 2.057 1.773 - 2TET C27 50 2.033 1.993 1.763 - 2TET C28 51 2.079 1.943 1.630 - 2TET C29 52 2.217 1.948 1.589 - 2TET C30 53 2.259 1.900 1.464 - 2TET C31 54 2.162 1.857 1.367 - 2TET O4 55 2.189 1.799 1.248 - 2TET C32 56 2.325 1.792 1.206 - 2TET C33 57 2.028 1.863 1.408 - 2TET C34 58 1.987 1.904 1.532 - 2TET C35 59 2.322 2.007 1.670 - 2TET C36 60 2.441 1.935 1.699 - 2TET C37 61 2.545 1.991 1.781 - 2TET C38 62 2.532 2.115 1.836 - 2TET C39 63 2.419 2.190 1.808 - 2TET C40 64 2.319 2.143 1.717 - 2TET C41 65 2.399 2.324 1.885 - 2TET N2 66 2.277 2.318 1.965 - 2TET C42 67 2.394 2.441 1.792 - 2TET C43 68 2.092 1.952 1.881 - 2TET C44 69 2.025 1.973 2.001 - 2TET H20 70 1.748 2.133 1.891 - 2TET H21 71 1.854 2.083 1.684 - 2TET H22 72 2.365 1.898 1.440 - 2TET H23 73 2.385 1.883 1.204 - 2TET H24 74 2.327 1.745 1.107 - 2TET H25 75 2.387 1.730 1.271 - 2TET H26 76 1.961 1.823 1.333 - 2TET H27 77 1.881 1.901 1.554 - 2TET H28 78 2.446 1.834 1.658 - 2TET H29 79 2.632 1.928 1.793 - 2TET H30 80 2.614 2.151 1.898 - 2TET H31 81 2.236 2.210 1.698 - 2TET H32 82 2.485 2.349 1.948 - 2TET H33 83 2.196 2.343 1.908 - 2TET H34 84 2.389 2.539 1.842 - 2TET H35 85 2.312 2.429 1.720 - 2TET H36 86 2.487 2.443 1.736 - 2TET H37 87 2.179 1.889 1.881 - 2TET H38 88 2.075 1.940 2.091 - 3TET C45 89 2.270 2.347 2.100 - 3TET O5 90 2.370 2.351 2.175 - 3TET C46 91 2.140 2.353 2.174 - 3TET C47 92 2.013 2.335 2.118 - 3TET C48 93 1.894 2.362 2.194 - 3TET C49 94 1.903 2.413 2.324 - 3TET C50 95 1.786 2.456 2.396 - 3TET C51 96 1.767 2.427 2.537 - 3TET C52 97 1.649 2.476 2.597 - 3TET C53 98 1.553 2.551 2.528 - 3TET O6 99 1.442 2.604 2.587 - 3TET C54 100 1.391 2.521 2.698 - 3TET C55 101 1.574 2.572 2.389 - 3TET C56 102 1.684 2.526 2.330 - 3TET C57 103 1.860 2.346 2.618 - 3TET C58 104 1.889 2.376 2.752 - 3TET C59 105 1.964 2.288 2.831 - 3TET C60 106 2.012 2.163 2.781 - 3TET C61 107 1.972 2.129 2.651 - 3TET C62 108 1.904 2.220 2.575 - 3TET C63 109 1.993 1.983 2.608 - 3TET N3 110 2.093 1.983 2.506 - 3TET C64 111 1.862 1.916 2.567 - 3TET C65 112 2.035 2.430 2.381 - 3TET C66 113 2.146 2.404 2.308 - 3TET H39 114 2.001 2.301 2.016 - 3TET H40 115 1.804 2.331 2.141 - 3TET H41 116 1.642 2.456 2.703 - 3TET H42 117 1.380 2.417 2.662 - 3TET H43 118 1.288 2.551 2.718 - 3TET H44 119 1.459 2.530 2.784 - 3TET H45 120 1.500 2.635 2.340 - 3TET H46 121 1.699 2.551 2.225 - 3TET H47 122 1.853 2.472 2.789 - 3TET H48 123 1.995 2.329 2.927 - 3TET H49 124 2.075 2.098 2.842 - 3TET H50 125 1.877 2.189 2.474 - 3TET H51 126 2.023 1.934 2.701 - 3TET H52 127 2.055 1.991 2.410 - 3TET H53 128 1.805 1.982 2.502 - 3TET H54 129 1.793 1.889 2.647 - 3TET H55 130 1.894 1.826 2.514 - 3TET H56 131 2.048 2.468 2.482 - 3TET H57 132 2.239 2.434 2.356 - 4TET C67 133 2.232 1.991 2.529 - 4TET O7 134 2.269 1.999 2.650 - 4TET C68 135 2.332 1.973 2.421 - 4TET C69 136 2.286 1.986 2.288 - 4TET C70 137 2.366 1.949 2.180 - 4TET C71 138 2.497 1.895 2.203 - 4TET C72 139 2.571 1.830 2.094 - 4TET C73 140 2.711 1.833 2.087 - 4TET C74 141 2.771 1.748 1.986 - 4TET C75 142 2.697 1.655 1.910 - 4TET O8 143 2.747 1.574 1.811 - 4TET C76 144 2.850 1.485 1.855 - 4TET C77 145 2.559 1.659 1.923 - 4TET C78 146 2.497 1.745 2.008 - 4TET C79 147 2.804 1.933 2.151 - 4TET C80 148 2.936 1.894 2.187 - 4TET C81 149 3.022 1.987 2.238 - 4TET C82 150 2.976 2.120 2.250 - 4TET C83 151 2.840 2.156 2.223 - 4TET C84 152 2.756 2.059 2.166 - 4TET C85 153 2.791 2.298 2.245 - 4TET N4 154 2.667 2.308 2.324 - 4TET C86 155 2.787 2.373 2.110 - 4TET C87 156 2.545 1.882 2.338 - 4TET C88 157 2.463 1.920 2.441 - 4TET H58 158 2.184 2.020 2.277 - 4TET H59 159 2.327 1.967 2.080 - 4TET H60 160 2.878 1.759 1.968 - 4TET H61 161 2.818 1.383 1.837 - 4TET H62 162 2.857 1.491 1.964 - 4TET H63 163 2.945 1.517 1.810 - 4TET H64 164 2.496 1.596 1.861 - 4TET H65 165 2.388 1.751 2.011 - 4TET H66 166 2.978 1.797 2.163 - 4TET H67 167 3.126 1.970 2.261 - 4TET H68 168 3.031 2.193 2.308 - 4TET H69 169 2.661 2.101 2.133 - 4TET H70 170 2.867 2.356 2.299 - 4TET H71 171 2.577 2.290 2.279 - 4TET H72 172 2.881 2.362 2.055 - 4TET H73 173 2.774 2.479 2.137 - 4TET H74 174 2.703 2.332 2.054 - 4TET H75 175 2.646 1.842 2.356 - 4TET H76 176 2.505 1.909 2.540 - 5CAP C89 177 2.146 2.672 1.928 - 5CAP O9 178 2.012 2.625 1.922 - 5CAP H77 179 2.186 2.702 1.829 - 5CAP H78 180 2.214 2.589 1.950 - 5CAP H79 181 2.165 2.750 2.002 - 6CAP C90 182 2.738 2.294 2.767 - 6CAP C91 183 2.794 2.203 2.657 - 6CAP C92 184 2.726 2.073 2.665 - 6CAP C93 185 2.943 2.201 2.682 - 6CAP O10 186 2.782 2.256 2.518 - 6CAP C94 187 2.661 2.286 2.461 - 6CAP O11 188 2.559 2.295 2.520 - 6CAP H80 189 2.750 2.255 2.869 - 6CAP H81 190 2.630 2.308 2.754 - 6CAP H82 191 2.787 2.392 2.766 - 6CAP H83 192 2.763 2.027 2.757 - 6CAP H84 193 2.752 2.016 2.576 - 6CAP H85 194 2.617 2.081 2.669 - 6CAP H86 195 2.988 2.299 2.666 - 6CAP H87 196 2.957 2.178 2.788 - 6CAP H88 197 2.999 2.130 2.621 - 4.34259 4.34259 4.34259 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16000.0 - 197 - 1TET C1 1 1.047 2.200 1.666 - 1TET O1 2 1.080 2.315 1.658 - 1TET C2 3 1.154 2.095 1.695 - 1TET C3 4 1.289 2.129 1.722 - 1TET C4 5 1.378 2.026 1.755 - 1TET C5 6 1.345 1.882 1.750 - 1TET C6 7 1.438 1.772 1.781 - 1TET C7 8 1.521 1.775 1.893 - 1TET C8 9 1.621 1.678 1.911 - 1TET C9 10 1.629 1.565 1.824 - 1TET O2 11 1.719 1.460 1.842 - 1TET C10 12 1.817 1.463 1.948 - 1TET C11 13 1.541 1.554 1.721 - 1TET C12 14 1.450 1.660 1.690 - 1TET C13 15 1.521 1.886 1.993 - 1TET C14 16 1.404 1.934 2.043 - 1TET C15 17 1.392 2.052 2.129 - 1TET C16 18 1.512 2.109 2.161 - 1TET C17 19 1.640 2.064 2.111 - 1TET C18 20 1.639 1.952 2.030 - 1TET C19 21 1.766 2.144 2.149 - 1TET N1 22 1.845 2.172 2.035 - 1TET C20 23 1.853 2.067 2.248 - 1TET C21 24 1.214 1.860 1.705 - 1TET C22 25 1.120 1.957 1.680 - 1TET H1 26 1.312 2.235 1.735 - 1TET H2 27 1.475 2.064 1.787 - 1TET H3 28 1.693 1.692 1.992 - 1TET H4 29 1.762 1.482 2.041 - 1TET H5 30 1.894 1.538 1.928 - 1TET H6 31 1.868 1.367 1.949 - 1TET H7 32 1.544 1.464 1.659 - 1TET H8 33 1.383 1.659 1.605 - 1TET H9 34 1.313 1.882 2.015 - 1TET H10 35 1.298 2.097 2.157 - 1TET H11 36 1.516 2.199 2.221 - 1TET H12 37 1.734 1.920 1.991 - 1TET H13 38 1.743 2.236 2.203 - 1TET H14 39 1.865 2.092 1.974 - 1TET H15 40 1.912 2.143 2.299 - 1TET H16 41 1.927 1.998 2.208 - 1TET H17 42 1.786 2.017 2.319 - 1TET H18 43 1.187 1.757 1.682 - 1TET H19 44 1.021 1.926 1.647 - 2TET C23 45 1.910 2.292 2.019 - 2TET O3 46 1.893 2.380 2.101 - 2TET C24 47 1.997 2.312 1.900 - 2TET C25 48 2.044 2.437 1.865 - 2TET C26 49 2.135 2.459 1.752 - 2TET C27 50 2.160 2.355 1.667 - 2TET C28 51 2.253 2.370 1.556 - 2TET C29 52 2.375 2.296 1.538 - 2TET C30 53 2.446 2.306 1.415 - 2TET C31 54 2.397 2.373 1.308 - 2TET O4 55 2.472 2.369 1.193 - 2TET C32 56 2.447 2.465 1.093 - 2TET C33 57 2.281 2.445 1.324 - 2TET C34 58 2.209 2.441 1.441 - 2TET C35 59 2.429 2.204 1.639 - 2TET C36 60 2.447 2.070 1.607 - 2TET C37 61 2.499 1.980 1.697 - 2TET C38 62 2.538 2.027 1.823 - 2TET C39 63 2.519 2.156 1.865 - 2TET C40 64 2.458 2.244 1.773 - 2TET C41 65 2.575 2.188 2.007 - 2TET N2 66 2.482 2.272 2.072 - 2TET C42 67 2.715 2.255 2.007 - 2TET C43 68 2.102 2.228 1.702 - 2TET C44 69 2.028 2.209 1.814 - 2TET H20 70 2.024 2.527 1.921 - 2TET H21 71 2.183 2.552 1.722 - 2TET H22 72 2.536 2.244 1.408 - 2TET H23 73 2.454 2.567 1.129 - 2TET H24 74 2.350 2.454 1.044 - 2TET H25 75 2.524 2.452 1.017 - 2TET H26 76 2.239 2.506 1.243 - 2TET H27 77 2.112 2.490 1.445 - 2TET H28 78 2.423 2.034 1.508 - 2TET H29 79 2.507 1.875 1.675 - 2TET H30 80 2.586 1.951 1.886 - 2TET H31 81 2.439 2.345 1.810 - 2TET H32 82 2.583 2.096 2.064 - 2TET H33 83 2.426 2.329 2.008 - 2TET H34 84 2.798 2.189 1.982 - 2TET H35 85 2.734 2.288 2.109 - 2TET H36 86 2.721 2.338 1.936 - 2TET H37 87 2.118 2.139 1.641 - 2TET H38 88 2.003 2.105 1.833 - 3TET C45 89 2.477 2.306 2.203 - 3TET O5 90 2.558 2.258 2.277 - 3TET C46 91 2.382 2.405 2.253 - 3TET C47 92 2.277 2.457 2.169 - 3TET C48 93 2.190 2.561 2.218 - 3TET C49 94 2.214 2.614 2.344 - 3TET C50 95 2.143 2.737 2.390 - 3TET C51 96 2.079 2.752 2.519 - 3TET C52 97 2.041 2.876 2.563 - 3TET C53 98 2.049 2.985 2.478 - 3TET O6 99 2.011 3.108 2.525 - 3TET C54 100 1.907 3.178 2.458 - 3TET C55 101 2.099 2.972 2.353 - 3TET C56 102 2.154 2.849 2.309 - 3TET C57 103 2.068 2.636 2.615 - 3TET C58 104 2.099 2.657 2.753 - 3TET C59 105 2.082 2.552 2.848 - 3TET C60 106 2.030 2.437 2.799 - 3TET C61 107 1.999 2.414 2.663 - 3TET C62 108 2.017 2.516 2.571 - 3TET C63 109 1.929 2.288 2.618 - 3TET N3 110 2.025 2.226 2.529 - 3TET C64 111 1.799 2.315 2.540 - 3TET C65 112 2.308 2.556 2.426 - 3TET C66 113 2.383 2.446 2.386 - 3TET H39 114 2.257 2.421 2.069 - 3TET H40 115 2.120 2.612 2.153 - 3TET H41 116 1.995 2.887 2.659 - 3TET H42 117 1.930 3.184 2.351 - 3TET H43 118 1.890 3.280 2.494 - 3TET H44 119 1.814 3.124 2.479 - 3TET H45 120 2.114 3.068 2.305 - 3TET H46 121 2.197 2.836 2.210 - 3TET H47 122 2.139 2.750 2.789 - 3TET H48 123 2.110 2.570 2.950 - 3TET H49 124 2.016 2.360 2.874 - 3TET H50 125 1.988 2.509 2.468 - 3TET H51 126 1.903 2.220 2.699 - 3TET H52 127 2.056 2.282 2.450 - 3TET H53 128 1.730 2.363 2.610 - 3TET H54 129 1.748 2.224 2.505 - 3TET H55 130 1.815 2.378 2.451 - 3TET H56 131 2.330 2.591 2.526 - 3TET H57 132 2.456 2.397 2.450 - 4TET C67 133 2.098 2.114 2.559 - 4TET O7 134 2.088 2.057 2.670 - 4TET C68 135 2.170 2.049 2.446 - 4TET C69 136 2.200 2.115 2.323 - 4TET C70 137 2.263 2.045 2.220 - 4TET C71 138 2.304 1.914 2.238 - 4TET C72 139 2.364 1.832 2.130 - 4TET C73 140 2.478 1.749 2.134 - 4TET C74 141 2.507 1.659 2.029 - 4TET C75 142 2.436 1.658 1.912 - 4TET O8 143 2.468 1.565 1.810 - 4TET C76 144 2.378 1.554 1.700 - 4TET C77 145 2.328 1.751 1.905 - 4TET C78 146 2.294 1.834 2.013 - 4TET C79 147 2.569 1.746 2.256 - 4TET C80 148 2.612 1.624 2.311 - 4TET C81 149 2.698 1.624 2.409 - 4TET C82 150 2.750 1.742 2.462 - 4TET C83 151 2.701 1.862 2.417 - 4TET C84 152 2.612 1.865 2.313 - 4TET C85 153 2.771 1.988 2.468 - 4TET N4 154 2.677 2.091 2.504 - 4TET C86 155 2.850 2.051 2.360 - 4TET C87 156 2.286 1.850 2.357 - 4TET C88 157 2.211 1.914 2.461 - 4TET H58 158 2.162 2.215 2.309 - 4TET H59 159 2.266 2.092 2.121 - 4TET H60 160 2.590 1.589 2.028 - 4TET H61 161 2.378 1.455 1.653 - 4TET H62 162 2.417 1.616 1.618 - 4TET H63 163 2.274 1.580 1.724 - 4TET H64 164 2.271 1.754 1.813 - 4TET H65 165 2.200 1.888 2.009 - 4TET H66 166 2.561 1.535 2.276 - 4TET H67 167 2.731 1.531 2.454 - 4TET H68 168 2.826 1.731 2.538 - 4TET H69 169 2.572 1.959 2.275 - 4TET H70 170 2.848 1.960 2.542 - 4TET H71 171 2.642 2.153 2.432 - 4TET H72 172 2.927 1.979 2.333 - 4TET H73 173 2.898 2.142 2.399 - 4TET H74 174 2.786 2.067 2.272 - 4TET H75 175 2.318 1.748 2.375 - 4TET H76 176 2.195 1.859 2.554 - 5CAP C89 177 0.818 2.242 1.603 - 5CAP O9 178 0.919 2.155 1.652 - 5CAP H77 179 0.724 2.187 1.611 - 5CAP H78 180 0.844 2.268 1.500 - 5CAP H79 181 0.812 2.334 1.662 - 6CAP C90 182 2.382 2.372 2.728 - 6CAP C91 183 2.486 2.258 2.762 - 6CAP C92 184 2.391 2.150 2.809 - 6CAP C93 185 2.581 2.313 2.867 - 6CAP O10 186 2.551 2.225 2.637 - 6CAP C94 187 2.626 2.109 2.628 - 6CAP O11 188 2.655 2.036 2.725 - 6CAP H80 189 2.428 2.458 2.678 - 6CAP H81 190 2.328 2.402 2.819 - 6CAP H82 191 2.315 2.340 2.648 - 6CAP H83 192 2.446 2.077 2.871 - 6CAP H84 193 2.345 2.095 2.727 - 6CAP H85 194 2.310 2.197 2.868 - 6CAP H86 195 2.542 2.287 2.966 - 6CAP H87 196 2.676 2.260 2.852 - 6CAP H88 197 2.598 2.420 2.861 - 4.35032 4.35032 4.35032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18000.0 - 197 - 1TET C1 1 1.978 2.502 1.891 - 1TET O1 2 2.064 2.433 1.839 - 1TET C2 3 1.837 2.465 1.874 - 1TET C3 4 1.793 2.392 1.763 - 1TET C4 5 1.663 2.355 1.735 - 1TET C5 6 1.562 2.396 1.825 - 1TET C6 7 1.416 2.360 1.816 - 1TET C7 8 1.337 2.319 1.925 - 1TET C8 9 1.201 2.287 1.912 - 1TET C9 10 1.136 2.292 1.786 - 1TET O2 11 1.002 2.266 1.782 - 1TET C10 12 0.954 2.217 1.660 - 1TET C11 13 1.215 2.319 1.671 - 1TET C12 14 1.352 2.361 1.687 - 1TET C13 15 1.403 2.295 2.056 - 1TET C14 16 1.378 2.378 2.163 - 1TET C15 17 1.443 2.359 2.286 - 1TET C16 18 1.541 2.259 2.294 - 1TET C17 19 1.563 2.179 2.187 - 1TET C18 20 1.495 2.197 2.067 - 1TET C19 21 1.655 2.068 2.202 - 1TET N1 22 1.746 2.068 2.086 - 1TET C20 23 1.577 1.939 2.209 - 1TET C21 24 1.603 2.481 1.936 - 1TET C22 25 1.738 2.518 1.957 - 1TET H1 26 1.868 2.350 1.696 - 1TET H2 27 1.641 2.295 1.648 - 1TET H3 28 1.138 2.259 1.997 - 1TET H4 29 0.846 2.205 1.666 - 1TET H5 30 1.008 2.124 1.638 - 1TET H6 31 0.973 2.289 1.581 - 1TET H7 32 1.181 2.334 1.570 - 1TET H8 33 1.410 2.392 1.600 - 1TET H9 34 1.311 2.461 2.146 - 1TET H10 35 1.437 2.428 2.370 - 1TET H11 36 1.595 2.247 2.387 - 1TET H12 37 1.523 2.137 1.982 - 1TET H13 38 1.713 2.089 2.291 - 1TET H14 39 1.707 2.103 1.998 - 1TET H15 40 1.640 1.858 2.248 - 1TET H16 41 1.539 1.915 2.110 - 1TET H17 42 1.481 1.945 2.260 - 1TET H18 43 1.537 2.525 2.009 - 1TET H19 44 1.761 2.576 2.045 - 2TET C23 45 1.867 2.001 2.076 - 2TET O3 46 1.914 1.952 2.183 - 2TET C24 47 1.942 2.005 1.950 - 2TET C25 48 1.889 2.083 1.846 - 2TET C26 49 1.954 2.079 1.721 - 2TET C27 50 2.077 2.013 1.700 - 2TET C28 51 2.143 2.009 1.567 - 2TET C29 52 2.282 2.029 1.541 - 2TET C30 53 2.333 2.027 1.412 - 2TET C31 54 2.250 1.983 1.311 - 2TET O4 55 2.304 1.977 1.186 - 2TET C32 56 2.255 1.879 1.090 - 2TET C33 57 2.118 1.951 1.338 - 2TET C34 58 2.065 1.970 1.460 - 2TET C35 59 2.384 2.047 1.653 - 2TET C36 60 2.494 1.960 1.658 - 2TET C37 61 2.585 1.964 1.772 - 2TET C38 62 2.566 2.065 1.865 - 2TET C39 63 2.459 2.159 1.853 - 2TET C40 64 2.366 2.146 1.749 - 2TET C41 65 2.442 2.267 1.958 - 2TET N2 66 2.329 2.240 2.046 - 2TET C42 67 2.427 2.409 1.905 - 2TET C43 68 2.133 1.937 1.808 - 2TET C44 69 2.057 1.935 1.931 - 2TET H20 70 1.796 2.138 1.860 - 2TET H21 71 1.907 2.139 1.644 - 2TET H22 72 2.435 2.053 1.385 - 2TET H23 73 2.242 1.781 1.138 - 2TET H24 74 2.321 1.877 1.003 - 2TET H25 75 2.160 1.918 1.054 - 2TET H26 76 2.063 1.915 1.251 - 2TET H27 77 1.958 1.967 1.479 - 2TET H28 78 2.503 1.870 1.600 - 2TET H29 79 2.670 1.897 1.775 - 2TET H30 80 2.620 2.066 1.959 - 2TET H31 81 2.287 2.217 1.729 - 2TET H32 82 2.532 2.257 2.021 - 2TET H33 83 2.237 2.258 2.006 - 2TET H34 84 2.441 2.474 1.992 - 2TET H35 85 2.329 2.425 1.861 - 2TET H36 86 2.505 2.449 1.840 - 2TET H37 87 2.224 1.878 1.799 - 2TET H38 88 2.099 1.878 2.014 - 3TET C45 89 2.329 2.254 2.183 - 3TET O5 90 2.440 2.247 2.245 - 3TET C46 91 2.210 2.289 2.259 - 3TET C47 92 2.081 2.279 2.195 - 3TET C48 93 1.962 2.327 2.257 - 3TET C49 94 1.964 2.368 2.392 - 3TET C50 95 1.843 2.432 2.455 - 3TET C51 96 1.782 2.392 2.578 - 3TET C52 97 1.665 2.460 2.627 - 3TET C53 98 1.608 2.564 2.548 - 3TET O6 99 1.488 2.616 2.581 - 3TET C54 100 1.459 2.647 2.722 - 3TET C55 101 1.665 2.599 2.429 - 3TET C56 102 1.787 2.543 2.385 - 3TET C57 103 1.832 2.279 2.665 - 3TET C58 104 1.870 2.302 2.797 - 3TET C59 105 1.912 2.197 2.881 - 3TET C60 106 1.913 2.064 2.836 - 3TET C61 107 1.888 2.042 2.698 - 3TET C62 108 1.852 2.152 2.615 - 3TET C63 109 1.876 1.899 2.639 - 3TET N3 110 1.979 1.894 2.533 - 3TET C64 111 1.737 1.868 2.577 - 3TET C65 112 2.086 2.361 2.461 - 3TET C66 113 2.204 2.326 2.395 - 3TET H39 114 2.079 2.239 2.094 - 3TET H40 115 1.871 2.309 2.199 - 3TET H41 116 1.613 2.426 2.715 - 3TET H42 117 1.393 2.734 2.732 - 3TET H43 118 1.547 2.679 2.778 - 3TET H44 119 1.419 2.555 2.766 - 3TET H45 120 1.617 2.673 2.364 - 3TET H46 121 1.837 2.572 2.292 - 3TET H47 122 1.872 2.402 2.839 - 3TET H48 123 1.938 2.223 2.984 - 3TET H49 124 1.939 1.981 2.902 - 3TET H50 125 1.829 2.128 2.512 - 3TET H51 126 1.890 1.827 2.720 - 3TET H52 127 1.971 1.968 2.463 - 3TET H53 128 1.709 1.932 2.493 - 3TET H54 129 1.656 1.878 2.650 - 3TET H55 130 1.744 1.767 2.535 - 3TET H56 131 2.103 2.396 2.562 - 3TET H57 132 2.295 2.323 2.455 - 4TET C67 133 2.053 1.783 2.496 - 4TET O7 134 2.027 1.688 2.571 - 4TET C68 135 2.148 1.776 2.385 - 4TET C69 136 2.194 1.889 2.316 - 4TET C70 137 2.301 1.875 2.226 - 4TET C71 138 2.348 1.749 2.192 - 4TET C72 139 2.466 1.728 2.111 - 4TET C73 140 2.589 1.796 2.131 - 4TET C74 141 2.685 1.798 2.034 - 4TET C75 142 2.684 1.714 1.922 - 4TET O8 143 2.794 1.709 1.839 - 4TET C76 144 2.792 1.632 1.722 - 4TET C77 145 2.572 1.631 1.912 - 4TET C78 146 2.470 1.635 2.001 - 4TET C79 147 2.618 1.863 2.259 - 4TET C80 148 2.636 1.782 2.369 - 4TET C81 149 2.691 1.837 2.484 - 4TET C82 150 2.724 1.971 2.490 - 4TET C83 151 2.718 2.049 2.376 - 4TET C84 152 2.655 1.999 2.261 - 4TET C85 153 2.779 2.195 2.372 - 4TET N4 154 2.682 2.304 2.396 - 4TET C86 155 2.837 2.221 2.232 - 4TET C87 156 2.300 1.640 2.252 - 4TET C88 157 2.194 1.651 2.348 - 4TET H58 158 2.155 1.988 2.340 - 4TET H59 159 2.334 1.967 2.178 - 4TET H60 160 2.779 1.846 2.058 - 4TET H61 161 2.770 1.529 1.750 - 4TET H62 162 2.895 1.624 1.684 - 4TET H63 163 2.720 1.663 1.645 - 4TET H64 164 2.580 1.549 1.839 - 4TET H65 165 2.394 1.560 1.988 - 4TET H66 166 2.596 1.680 2.369 - 4TET H67 167 2.699 1.773 2.573 - 4TET H68 168 2.761 2.013 2.583 - 4TET H69 169 2.635 2.061 2.174 - 4TET H70 170 2.864 2.198 2.440 - 4TET H71 171 2.589 2.285 2.358 - 4TET H72 172 2.915 2.299 2.229 - 4TET H73 173 2.759 2.248 2.159 - 4TET H74 174 2.894 2.135 2.196 - 4TET H75 175 2.338 1.543 2.226 - 4TET H76 176 2.156 1.560 2.395 - 5CAP C89 177 2.144 2.634 1.987 - 5CAP O9 178 2.004 2.605 1.976 - 5CAP H77 179 2.197 2.553 2.038 - 5CAP H78 180 2.167 2.720 2.051 - 5CAP H79 181 2.188 2.659 1.891 - 6CAP C90 182 3.056 2.588 2.462 - 6CAP C91 183 2.903 2.595 2.459 - 6CAP C92 184 2.856 2.679 2.336 - 6CAP C93 185 2.856 2.663 2.590 - 6CAP O10 186 2.858 2.461 2.460 - 6CAP C94 187 2.730 2.432 2.424 - 6CAP O11 188 2.638 2.518 2.434 - 6CAP H80 189 3.099 2.522 2.387 - 6CAP H81 190 3.086 2.537 2.554 - 6CAP H82 191 3.108 2.683 2.445 - 6CAP H83 192 2.926 2.762 2.318 - 6CAP H84 193 2.753 2.713 2.350 - 6CAP H85 194 2.853 2.613 2.248 - 6CAP H86 195 2.907 2.758 2.608 - 6CAP H87 196 2.750 2.686 2.597 - 6CAP H88 197 2.878 2.597 2.675 - 4.35079 4.35079 4.35079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20000.0 - 197 - 1TET C1 1 2.065 2.413 1.594 - 1TET O1 2 2.164 2.419 1.663 - 1TET C2 3 1.941 2.492 1.637 - 1TET C3 4 1.823 2.488 1.558 - 1TET C4 5 1.702 2.548 1.595 - 1TET C5 6 1.697 2.621 1.718 - 1TET C6 7 1.573 2.691 1.754 - 1TET C7 8 1.514 2.682 1.886 - 1TET C8 9 1.390 2.748 1.906 - 1TET C9 10 1.312 2.806 1.802 - 1TET O2 11 1.186 2.851 1.830 - 1TET C10 12 1.129 2.949 1.747 - 1TET C11 13 1.376 2.816 1.671 - 1TET C12 14 1.506 2.762 1.654 - 1TET C13 15 1.580 2.622 2.004 - 1TET C14 16 1.611 2.710 2.110 - 1TET C15 17 1.671 2.654 2.223 - 1TET C16 18 1.692 2.517 2.236 - 1TET C17 19 1.653 2.428 2.133 - 1TET C18 20 1.598 2.483 2.016 - 1TET C19 21 1.672 2.278 2.141 - 1TET N1 22 1.713 2.220 2.012 - 1TET C20 23 1.535 2.227 2.191 - 1TET C21 24 1.816 2.640 1.789 - 1TET C22 25 1.936 2.569 1.752 - 1TET H1 26 1.819 2.444 1.458 - 1TET H2 27 1.607 2.540 1.542 - 1TET H3 28 1.347 2.739 2.006 - 1TET H4 29 1.119 2.903 1.648 - 1TET H5 30 1.197 3.035 1.730 - 1TET H6 31 1.034 2.991 1.778 - 1TET H7 32 1.315 2.866 1.597 - 1TET H8 33 1.551 2.775 1.557 - 1TET H9 34 1.583 2.814 2.101 - 1TET H10 35 1.692 2.715 2.309 - 1TET H11 36 1.740 2.474 2.323 - 1TET H12 37 1.560 2.420 1.936 - 1TET H13 38 1.747 2.256 2.218 - 1TET H14 39 1.734 2.279 1.932 - 1TET H15 40 1.502 2.279 2.282 - 1TET H16 41 1.545 2.120 2.211 - 1TET H17 42 1.457 2.253 2.118 - 1TET H18 43 1.814 2.713 1.869 - 1TET H19 44 2.033 2.588 1.796 - 2TET C23 45 1.742 2.090 1.987 - 2TET O3 46 1.720 2.016 2.082 - 2TET C24 47 1.822 2.044 1.874 - 2TET C25 48 1.863 2.134 1.774 - 2TET C26 49 1.933 2.087 1.663 - 2TET C27 50 1.963 1.953 1.650 - 2TET C28 51 2.031 1.903 1.534 - 2TET C29 52 2.161 1.839 1.537 - 2TET C30 53 2.207 1.784 1.423 - 2TET C31 54 2.138 1.774 1.303 - 2TET O4 55 2.192 1.692 1.207 - 2TET C32 56 2.111 1.660 1.098 - 2TET C33 57 2.017 1.842 1.292 - 2TET C34 58 1.966 1.900 1.409 - 2TET C35 59 2.245 1.833 1.668 - 2TET C36 60 2.318 1.712 1.705 - 2TET C37 61 2.403 1.714 1.815 - 2TET C38 62 2.406 1.824 1.896 - 2TET C39 63 2.335 1.941 1.865 - 2TET C40 64 2.249 1.943 1.752 - 2TET C41 65 2.339 2.050 1.968 - 2TET N2 66 2.233 2.036 2.071 - 2TET C42 67 2.341 2.187 1.900 - 2TET C43 68 1.913 1.864 1.739 - 2TET C44 69 1.848 1.907 1.852 - 2TET H20 70 1.847 2.241 1.788 - 2TET H21 71 1.973 2.152 1.586 - 2TET H22 72 2.301 1.730 1.425 - 2TET H23 73 2.020 1.616 1.139 - 2TET H24 74 2.149 1.575 1.042 - 2TET H25 75 2.075 1.747 1.041 - 2TET H26 76 1.960 1.834 1.200 - 2TET H27 77 1.865 1.938 1.393 - 2TET H28 78 2.299 1.621 1.649 - 2TET H29 79 2.453 1.622 1.847 - 2TET H30 80 2.463 1.820 1.988 - 2TET H31 81 2.191 2.032 1.726 - 2TET H32 82 2.434 2.038 2.020 - 2TET H33 83 2.142 2.003 2.040 - 2TET H34 84 2.248 2.202 1.844 - 2TET H35 85 2.426 2.198 1.835 - 2TET H36 86 2.345 2.264 1.978 - 2TET H37 87 1.935 1.759 1.718 - 2TET H38 88 1.809 1.834 1.922 - 3TET C45 89 2.222 2.103 2.195 - 3TET O5 90 2.311 2.173 2.241 - 3TET C46 91 2.097 2.093 2.277 - 3TET C47 92 2.007 1.992 2.246 - 3TET C48 93 1.906 1.967 2.341 - 3TET C49 94 1.889 2.040 2.460 - 3TET C50 95 1.780 2.006 2.555 - 3TET C51 96 1.792 1.989 2.697 - 3TET C52 97 1.674 1.972 2.773 - 3TET C53 98 1.553 1.967 2.712 - 3TET O6 99 1.437 1.952 2.786 - 3TET C54 100 1.435 1.995 2.922 - 3TET C55 101 1.540 1.989 2.579 - 3TET C56 102 1.655 2.010 2.496 - 3TET C57 103 1.919 1.984 2.769 - 3TET C58 104 1.962 2.095 2.844 - 3TET C59 105 2.082 2.085 2.911 - 3TET C60 106 2.159 1.967 2.913 - 3TET C61 107 2.117 1.861 2.832 - 3TET C62 108 2.003 1.870 2.758 - 3TET C63 109 2.207 1.737 2.817 - 3TET N3 110 2.273 1.742 2.689 - 3TET C64 111 2.135 1.607 2.848 - 3TET C65 112 1.984 2.140 2.487 - 3TET C66 113 2.085 2.165 2.395 - 3TET H39 114 2.019 1.945 2.148 - 3TET H40 115 1.831 1.889 2.326 - 3TET H41 116 1.682 1.954 2.880 - 3TET H42 117 1.443 2.104 2.927 - 3TET H43 118 1.508 1.947 2.987 - 3TET H44 119 1.339 1.956 2.960 - 3TET H45 120 1.444 1.990 2.528 - 3TET H46 121 1.646 2.035 2.390 - 3TET H47 122 1.904 2.186 2.852 - 3TET H48 123 2.119 2.173 2.961 - 3TET H49 124 2.251 1.966 2.972 - 3TET H50 125 1.969 1.785 2.700 - 3TET H51 126 2.279 1.741 2.900 - 3TET H52 127 2.233 1.803 2.618 - 3TET H53 128 2.211 1.529 2.862 - 3TET H54 129 2.073 1.573 2.765 - 3TET H55 130 2.077 1.610 2.940 - 3TET H56 131 1.992 2.189 2.584 - 3TET H57 132 2.154 2.248 2.412 - 4TET C67 133 2.396 1.688 2.664 - 4TET O7 134 2.454 1.633 2.754 - 4TET C68 135 2.467 1.726 2.542 - 4TET C69 136 2.434 1.827 2.449 - 4TET C70 137 2.508 1.855 2.337 - 4TET C71 138 2.630 1.790 2.302 - 4TET C72 139 2.700 1.819 2.174 - 4TET C73 140 2.741 1.953 2.144 - 4TET C74 141 2.801 1.976 2.015 - 4TET C75 142 2.824 1.875 1.919 - 4TET O8 143 2.870 1.904 1.799 - 4TET C76 144 2.948 2.027 1.778 - 4TET C77 145 2.779 1.747 1.956 - 4TET C78 146 2.724 1.713 2.078 - 4TET C79 147 2.722 2.070 2.231 - 4TET C80 148 2.790 2.070 2.360 - 4TET C81 149 2.785 2.179 2.441 - 4TET C82 150 2.721 2.299 2.402 - 4TET C83 151 2.659 2.304 2.278 - 4TET C84 152 2.656 2.190 2.196 - 4TET C85 153 2.593 2.427 2.231 - 4TET N4 154 2.454 2.417 2.273 - 4TET C86 155 2.598 2.460 2.085 - 4TET C87 156 2.658 1.679 2.384 - 4TET C88 157 2.576 1.647 2.498 - 4TET H58 158 2.346 1.889 2.471 - 4TET H59 159 2.468 1.933 2.273 - 4TET H60 160 2.826 2.081 1.998 - 4TET H61 161 2.975 2.025 1.674 - 4TET H62 162 3.034 2.038 1.845 - 4TET H63 163 2.885 2.114 1.796 - 4TET H64 164 2.779 1.675 1.874 - 4TET H65 165 2.694 1.609 2.087 - 4TET H66 166 2.844 1.981 2.394 - 4TET H67 167 2.837 2.177 2.536 - 4TET H68 168 2.733 2.384 2.467 - 4TET H69 169 2.603 2.193 2.100 - 4TET H70 170 2.653 2.504 2.280 - 4TET H71 171 2.410 2.327 2.254 - 4TET H72 172 2.701 2.449 2.052 - 4TET H73 173 2.579 2.567 2.077 - 4TET H74 174 2.526 2.405 2.024 - 4TET H75 175 2.742 1.611 2.371 - 4TET H76 176 2.615 1.566 2.559 - 5CAP C89 177 2.182 2.282 1.439 - 5CAP O9 178 2.056 2.340 1.478 - 5CAP H77 179 2.175 2.221 1.349 - 5CAP H78 180 2.207 2.210 1.516 - 5CAP H79 181 2.256 2.363 1.435 - 6CAP C90 182 2.374 2.674 2.612 - 6CAP C91 183 2.438 2.711 2.481 - 6CAP C92 184 2.576 2.791 2.511 - 6CAP C93 185 2.337 2.805 2.408 - 6CAP O10 186 2.476 2.606 2.390 - 6CAP C94 187 2.397 2.500 2.367 - 6CAP O11 188 2.287 2.480 2.415 - 6CAP H80 189 2.415 2.577 2.642 - 6CAP H81 190 2.265 2.668 2.600 - 6CAP H82 191 2.407 2.739 2.693 - 6CAP H83 192 2.651 2.734 2.567 - 6CAP H84 193 2.551 2.881 2.570 - 6CAP H85 194 2.630 2.823 2.422 - 6CAP H86 195 2.320 2.899 2.461 - 6CAP H87 196 2.364 2.821 2.303 - 6CAP H88 197 2.242 2.752 2.400 - 4.36091 4.36091 4.36091 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26000.0 - 197 - 1TET C1 1 1.869 2.484 1.798 - 1TET O1 2 1.930 2.438 1.699 - 1TET C2 3 1.730 2.441 1.820 - 1TET C3 4 1.658 2.390 1.712 - 1TET C4 5 1.523 2.354 1.727 - 1TET C5 6 1.453 2.385 1.845 - 1TET C6 7 1.311 2.352 1.863 - 1TET C7 8 1.252 2.300 1.984 - 1TET C8 9 1.117 2.267 1.986 - 1TET C9 10 1.028 2.294 1.881 - 1TET O2 11 0.896 2.266 1.902 - 1TET C10 12 0.801 2.316 1.807 - 1TET C11 13 1.085 2.352 1.762 - 1TET C12 14 1.222 2.375 1.755 - 1TET C13 15 1.339 2.272 2.104 - 1TET C14 16 1.307 2.329 2.230 - 1TET C15 17 1.386 2.309 2.341 - 1TET C16 18 1.499 2.238 2.327 - 1TET C17 19 1.535 2.175 2.209 - 1TET C18 20 1.453 2.187 2.095 - 1TET C19 21 1.652 2.078 2.207 - 1TET N1 22 1.756 2.103 2.104 - 1TET C20 23 1.604 1.931 2.206 - 1TET C21 24 1.522 2.452 1.948 - 1TET C22 25 1.666 2.471 1.938 - 1TET H1 26 1.695 2.382 1.610 - 1TET H2 27 1.467 2.315 1.642 - 1TET H3 28 1.077 2.226 2.078 - 1TET H4 29 0.823 2.416 1.770 - 1TET H5 30 0.703 2.319 1.856 - 1TET H6 31 0.804 2.244 1.724 - 1TET H7 32 1.023 2.370 1.675 - 1TET H8 33 1.260 2.421 1.665 - 1TET H9 34 1.216 2.386 2.241 - 1TET H10 35 1.352 2.359 2.431 - 1TET H11 36 1.559 2.242 2.416 - 1TET H12 37 1.478 2.132 2.005 - 1TET H13 38 1.704 2.096 2.302 - 1TET H14 39 1.725 2.160 2.025 - 1TET H15 40 1.511 1.923 2.149 - 1TET H16 41 1.586 1.901 2.310 - 1TET H17 42 1.677 1.857 2.172 - 1TET H18 43 1.466 2.469 2.038 - 1TET H19 44 1.714 2.519 2.023 - 2TET C23 45 1.879 2.041 2.105 - 2TET O3 46 1.928 1.977 2.200 - 2TET C24 47 1.952 2.052 1.974 - 2TET C25 48 1.899 2.126 1.865 - 2TET C26 49 1.963 2.129 1.736 - 2TET C27 50 2.078 2.048 1.711 - 2TET C28 51 2.136 2.049 1.580 - 2TET C29 52 2.273 2.038 1.547 - 2TET C30 53 2.315 2.018 1.413 - 2TET C31 54 2.226 2.024 1.306 - 2TET O4 55 2.268 2.004 1.173 - 2TET C32 56 2.402 1.964 1.147 - 2TET C33 57 2.097 2.048 1.341 - 2TET C34 58 2.046 2.056 1.472 - 2TET C35 59 2.390 2.033 1.643 - 2TET C36 60 2.503 1.949 1.624 - 2TET C37 61 2.611 1.954 1.712 - 2TET C38 62 2.607 2.042 1.822 - 2TET C39 63 2.494 2.124 1.848 - 2TET C40 64 2.393 2.125 1.755 - 2TET C41 65 2.510 2.212 1.972 - 2TET N2 66 2.376 2.236 2.029 - 2TET C42 67 2.565 2.349 1.941 - 2TET C43 68 2.129 1.975 1.822 - 2TET C44 69 2.075 1.990 1.953 - 2TET H20 70 1.804 2.178 1.873 - 2TET H21 71 1.916 2.175 1.649 - 2TET H22 72 2.420 2.014 1.387 - 2TET H23 73 2.466 2.043 1.185 - 2TET H24 74 2.419 1.957 1.039 - 2TET H25 75 2.414 1.872 1.206 - 2TET H26 76 2.030 2.064 1.257 - 2TET H27 77 1.936 2.056 1.477 - 2TET H28 78 2.505 1.870 1.547 - 2TET H29 79 2.693 1.882 1.705 - 2TET H30 80 2.694 2.036 1.887 - 2TET H31 81 2.308 2.192 1.767 - 2TET H32 82 2.570 2.168 2.053 - 2TET H33 83 2.296 2.258 1.969 - 2TET H34 84 2.544 2.412 2.028 - 2TET H35 85 2.516 2.385 1.851 - 2TET H36 86 2.674 2.349 1.930 - 2TET H37 87 2.219 1.916 1.807 - 2TET H38 88 2.121 1.924 2.026 - 3TET C45 89 2.353 2.254 2.167 - 3TET O5 90 2.450 2.253 2.245 - 3TET C46 91 2.225 2.315 2.222 - 3TET C47 92 2.114 2.321 2.139 - 3TET C48 93 1.993 2.362 2.201 - 3TET C49 94 1.980 2.411 2.332 - 3TET C50 95 1.844 2.452 2.381 - 3TET C51 96 1.795 2.413 2.507 - 3TET C52 97 1.673 2.468 2.553 - 3TET C53 98 1.594 2.553 2.473 - 3TET O6 99 1.484 2.596 2.535 - 3TET C54 100 1.395 2.670 2.455 - 3TET C55 101 1.640 2.588 2.346 - 3TET C56 102 1.767 2.542 2.303 - 3TET C57 103 1.863 2.322 2.599 - 3TET C58 104 1.904 2.367 2.718 - 3TET C59 105 1.965 2.276 2.807 - 3TET C60 106 1.971 2.139 2.773 - 3TET C61 107 1.935 2.098 2.644 - 3TET C62 108 1.878 2.186 2.556 - 3TET C63 109 1.954 1.951 2.609 - 3TET N3 110 2.057 1.945 2.503 - 3TET C64 111 1.823 1.896 2.559 - 3TET C65 112 2.095 2.402 2.412 - 3TET C66 113 2.213 2.351 2.359 - 3TET H39 114 2.118 2.289 2.034 - 3TET H40 115 1.907 2.354 2.134 - 3TET H41 116 1.629 2.442 2.649 - 3TET H42 117 1.389 2.627 2.355 - 3TET H43 118 1.426 2.775 2.451 - 3TET H44 119 1.300 2.664 2.509 - 3TET H45 120 1.589 2.671 2.297 - 3TET H46 121 1.801 2.576 2.205 - 3TET H47 122 1.904 2.471 2.747 - 3TET H48 123 1.996 2.310 2.906 - 3TET H49 124 2.008 2.076 2.853 - 3TET H50 125 1.850 2.152 2.458 - 3TET H51 126 1.991 1.894 2.694 - 3TET H52 127 2.027 1.967 2.408 - 3TET H53 128 1.746 1.933 2.628 - 3TET H54 129 1.821 1.787 2.572 - 3TET H55 130 1.804 1.929 2.457 - 3TET H56 131 2.094 2.436 2.514 - 3TET H57 132 2.298 2.332 2.424 - 4TET C67 133 2.182 1.890 2.526 - 4TET O7 134 2.197 1.836 2.636 - 4TET C68 135 2.278 1.856 2.421 - 4TET C69 136 2.277 1.924 2.301 - 4TET C70 137 2.365 1.887 2.193 - 4TET C71 138 2.441 1.778 2.209 - 4TET C72 139 2.523 1.737 2.093 - 4TET C73 140 2.665 1.757 2.096 - 4TET C74 141 2.739 1.717 1.982 - 4TET C75 142 2.676 1.662 1.874 - 4TET O8 143 2.752 1.640 1.763 - 4TET C76 144 2.784 1.501 1.744 - 4TET C77 145 2.541 1.643 1.874 - 4TET C78 146 2.461 1.683 1.985 - 4TET C79 147 2.736 1.815 2.209 - 4TET C80 148 2.820 1.734 2.288 - 4TET C81 149 2.897 1.799 2.380 - 4TET C82 150 2.891 1.936 2.402 - 4TET C83 151 2.801 2.013 2.328 - 4TET C84 152 2.718 1.954 2.233 - 4TET C85 153 2.816 2.165 2.347 - 4TET N4 154 2.694 2.211 2.410 - 4TET C86 155 2.838 2.242 2.211 - 4TET C87 156 2.455 1.715 2.334 - 4TET C88 157 2.372 1.750 2.439 - 4TET H58 158 2.212 2.006 2.272 - 4TET H59 159 2.368 1.942 2.100 - 4TET H60 160 2.845 1.741 1.986 - 4TET H61 161 2.886 1.483 1.709 - 4TET H62 162 2.713 1.465 1.668 - 4TET H63 163 2.764 1.443 1.835 - 4TET H64 164 2.489 1.603 1.788 - 4TET H65 165 2.355 1.664 1.979 - 4TET H66 166 2.819 1.626 2.282 - 4TET H67 167 2.974 1.750 2.438 - 4TET H68 168 2.960 1.978 2.475 - 4TET H69 169 2.648 2.013 2.174 - 4TET H70 170 2.894 2.185 2.421 - 4TET H71 171 2.609 2.197 2.355 - 4TET H72 172 2.917 2.204 2.146 - 4TET H73 173 2.852 2.348 2.232 - 4TET H74 174 2.742 2.231 2.158 - 4TET H75 175 2.533 1.641 2.351 - 4TET H76 176 2.385 1.699 2.534 - 5CAP C89 177 2.064 2.593 1.868 - 5CAP O9 178 1.933 2.552 1.900 - 5CAP H77 179 2.104 2.655 1.950 - 5CAP H78 180 2.061 2.647 1.773 - 5CAP H79 181 2.120 2.500 1.866 - 6CAP C90 182 2.939 2.546 2.632 - 6CAP C91 183 2.797 2.498 2.618 - 6CAP C92 184 2.718 2.618 2.565 - 6CAP C93 185 2.747 2.459 2.763 - 6CAP O10 186 2.799 2.388 2.526 - 6CAP C94 187 2.688 2.320 2.494 - 6CAP O11 188 2.578 2.361 2.512 - 6CAP H80 189 3.008 2.460 2.630 - 6CAP H81 190 2.958 2.596 2.729 - 6CAP H82 191 2.966 2.617 2.554 - 6CAP H83 192 2.733 2.712 2.619 - 6CAP H84 193 2.609 2.601 2.566 - 6CAP H85 194 2.760 2.640 2.466 - 6CAP H86 195 2.645 2.419 2.758 - 6CAP H87 196 2.813 2.386 2.810 - 6CAP H88 197 2.736 2.546 2.829 - 4.35230 4.35230 4.35230 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30000.0 - 197 - 1TET C1 1 1.752 2.406 1.485 - 1TET O1 2 1.874 2.405 1.479 - 1TET C2 3 1.689 2.480 1.599 - 1TET C3 4 1.547 2.483 1.610 - 1TET C4 5 1.485 2.562 1.710 - 1TET C5 6 1.559 2.636 1.801 - 1TET C6 7 1.496 2.731 1.895 - 1TET C7 8 1.524 2.728 2.035 - 1TET C8 9 1.463 2.826 2.121 - 1TET C9 10 1.356 2.903 2.073 - 1TET O2 11 1.286 2.974 2.166 - 1TET C10 12 1.162 3.029 2.128 - 1TET C11 13 1.326 2.901 1.936 - 1TET C12 14 1.389 2.814 1.848 - 1TET C13 15 1.616 2.632 2.086 - 1TET C14 16 1.720 2.680 2.172 - 1TET C15 17 1.816 2.596 2.228 - 1TET C16 18 1.802 2.460 2.196 - 1TET C17 19 1.706 2.408 2.111 - 1TET C18 20 1.611 2.496 2.061 - 1TET C19 21 1.698 2.250 2.094 - 1TET N1 22 1.792 2.217 1.978 - 1TET C20 23 1.563 2.194 2.073 - 1TET C21 24 1.698 2.632 1.795 - 1TET C22 25 1.764 2.552 1.696 - 1TET H1 26 1.492 2.433 1.532 - 1TET H2 27 1.377 2.570 1.707 - 1TET H3 28 1.482 2.827 2.228 - 1TET H4 29 1.108 3.059 2.218 - 1TET H5 30 1.103 2.960 2.069 - 1TET H6 31 1.172 3.123 2.070 - 1TET H7 32 1.243 2.962 1.901 - 1TET H8 33 1.352 2.812 1.745 - 1TET H9 34 1.724 2.787 2.190 - 1TET H10 35 1.895 2.637 2.291 - 1TET H11 36 1.867 2.391 2.250 - 1TET H12 37 1.538 2.455 1.992 - 1TET H13 38 1.734 2.207 2.188 - 1TET H14 39 1.808 2.292 1.912 - 1TET H15 40 1.571 2.086 2.066 - 1TET H16 41 1.520 2.231 1.979 - 1TET H17 42 1.495 2.224 2.154 - 1TET H18 43 1.766 2.686 1.861 - 1TET H19 44 1.873 2.557 1.683 - 2TET C23 45 1.847 2.091 1.954 - 2TET O3 46 1.803 2.008 2.032 - 2TET C24 47 1.912 2.047 1.832 - 2TET C25 48 1.947 2.133 1.725 - 2TET C26 49 2.021 2.091 1.619 - 2TET C27 50 2.078 1.960 1.614 - 2TET C28 51 2.177 1.920 1.510 - 2TET C29 52 2.301 1.854 1.535 - 2TET C30 53 2.375 1.799 1.430 - 2TET C31 54 2.337 1.812 1.300 - 2TET O4 55 2.417 1.755 1.204 - 2TET C32 56 2.371 1.738 1.064 - 2TET C33 57 2.216 1.878 1.271 - 2TET C34 58 2.137 1.934 1.375 - 2TET C35 59 2.362 1.844 1.672 - 2TET C36 60 2.417 1.724 1.720 - 2TET C37 61 2.449 1.718 1.852 - 2TET C38 62 2.442 1.829 1.940 - 2TET C39 63 2.389 1.949 1.890 - 2TET C40 64 2.356 1.963 1.754 - 2TET C41 65 2.391 2.070 1.983 - 2TET N2 66 2.264 2.077 2.057 - 2TET C42 67 2.425 2.200 1.911 - 2TET C43 68 2.050 1.870 1.716 - 2TET C44 69 1.968 1.916 1.822 - 2TET H20 70 1.919 2.238 1.723 - 2TET H21 71 2.034 2.159 1.536 - 2TET H22 72 2.470 1.754 1.459 - 2TET H23 73 2.348 1.840 1.035 - 2TET H24 74 2.289 1.667 1.057 - 2TET H25 75 2.454 1.708 1.000 - 2TET H26 76 2.189 1.875 1.166 - 2TET H27 77 2.043 1.984 1.356 - 2TET H28 78 2.429 1.635 1.660 - 2TET H29 79 2.483 1.622 1.888 - 2TET H30 80 2.464 1.821 2.046 - 2TET H31 81 2.320 2.055 1.709 - 2TET H32 82 2.475 2.053 2.051 - 2TET H33 83 2.187 2.020 2.023 - 2TET H34 84 2.516 2.189 1.852 - 2TET H35 85 2.439 2.281 1.984 - 2TET H36 86 2.347 2.228 1.839 - 2TET H37 87 2.089 1.769 1.722 - 2TET H38 88 1.949 1.849 1.905 - 3TET C45 89 2.259 2.120 2.190 - 3TET O5 90 2.357 2.170 2.246 - 3TET C46 91 2.138 2.095 2.261 - 3TET C47 92 2.066 1.974 2.242 - 3TET C48 93 1.957 1.942 2.317 - 3TET C49 94 1.910 2.022 2.425 - 3TET C50 95 1.773 2.003 2.486 - 3TET C51 96 1.750 1.984 2.625 - 3TET C52 97 1.622 1.960 2.675 - 3TET C53 98 1.509 1.956 2.587 - 3TET O6 99 1.387 1.951 2.650 - 3TET C54 100 1.271 1.941 2.572 - 3TET C55 101 1.530 1.976 2.449 - 3TET C56 102 1.661 1.994 2.399 - 3TET C57 103 1.857 2.000 2.724 - 3TET C58 104 1.853 2.109 2.813 - 3TET C59 105 1.940 2.110 2.918 - 3TET C60 106 2.042 2.011 2.924 - 3TET C61 107 2.057 1.910 2.829 - 3TET C62 108 1.961 1.906 2.731 - 3TET C63 109 2.162 1.808 2.845 - 3TET N3 110 2.246 1.828 2.730 - 3TET C64 111 2.101 1.671 2.841 - 3TET C65 112 1.983 2.139 2.452 - 3TET C66 113 2.095 2.172 2.371 - 3TET H39 114 2.093 1.902 2.166 - 3TET H40 115 1.901 1.852 2.296 - 3TET H41 116 1.609 1.958 2.782 - 3TET H42 117 1.186 1.950 2.641 - 3TET H43 118 1.269 1.845 2.520 - 3TET H44 119 1.263 2.020 2.496 - 3TET H45 120 1.451 1.987 2.374 - 3TET H46 121 1.672 1.991 2.291 - 3TET H47 122 1.774 2.183 2.808 - 3TET H48 123 1.926 2.193 2.988 - 3TET H49 124 2.120 2.015 2.999 - 3TET H50 125 1.955 1.821 2.664 - 3TET H51 126 2.220 1.825 2.937 - 3TET H52 127 2.200 1.865 2.646 - 3TET H53 128 2.014 1.665 2.906 - 3TET H54 129 2.173 1.599 2.879 - 3TET H55 130 2.062 1.639 2.744 - 3TET H56 131 1.963 2.196 2.542 - 3TET H57 132 2.154 2.262 2.392 - 4TET C67 133 2.368 1.757 2.707 - 4TET O7 134 2.410 1.683 2.795 - 4TET C68 135 2.442 1.763 2.583 - 4TET C69 136 2.419 1.865 2.492 - 4TET C70 137 2.503 1.880 2.381 - 4TET C71 138 2.598 1.785 2.347 - 4TET C72 139 2.686 1.794 2.229 - 4TET C73 140 2.756 1.910 2.194 - 4TET C74 141 2.830 1.911 2.074 - 4TET C75 142 2.830 1.805 1.985 - 4TET O8 143 2.895 1.817 1.861 - 4TET C76 144 2.816 1.785 1.747 - 4TET C77 145 2.765 1.690 2.024 - 4TET C78 146 2.696 1.682 2.147 - 4TET C79 147 2.759 2.028 2.278 - 4TET C80 148 2.819 2.016 2.401 - 4TET C81 149 2.842 2.126 2.486 - 4TET C82 150 2.786 2.249 2.438 - 4TET C83 151 2.726 2.263 2.318 - 4TET C84 152 2.711 2.151 2.235 - 4TET C85 153 2.675 2.405 2.272 - 4TET N4 154 2.532 2.404 2.288 - 4TET C86 155 2.717 2.433 2.128 - 4TET C87 156 2.612 1.675 2.436 - 4TET C88 157 2.539 1.662 2.552 - 4TET H58 158 2.345 1.942 2.515 - 4TET H59 159 2.497 1.969 2.318 - 4TET H60 160 2.887 2.001 2.050 - 4TET H61 161 2.870 1.787 1.652 - 4TET H62 162 2.738 1.861 1.747 - 4TET H63 163 2.771 1.685 1.752 - 4TET H64 164 2.770 1.606 1.955 - 4TET H65 165 2.636 1.594 2.169 - 4TET H66 166 2.856 1.919 2.430 - 4TET H67 167 2.897 2.124 2.580 - 4TET H68 168 2.787 2.341 2.495 - 4TET H69 169 2.661 2.156 2.138 - 4TET H70 170 2.720 2.482 2.334 - 4TET H71 171 2.486 2.318 2.258 - 4TET H72 172 2.672 2.365 2.056 - 4TET H73 173 2.825 2.419 2.116 - 4TET H74 174 2.700 2.539 2.104 - 4TET H75 175 2.696 1.609 2.421 - 4TET H76 176 2.553 1.578 2.620 - 5CAP C89 177 1.727 2.273 1.291 - 5CAP O9 178 1.667 2.333 1.405 - 5CAP H77 179 1.750 2.168 1.308 - 5CAP H78 180 1.823 2.310 1.257 - 5CAP H79 181 1.654 2.281 1.209 - 6CAP C90 182 2.353 2.698 2.552 - 6CAP C91 183 2.426 2.723 2.425 - 6CAP C92 184 2.530 2.841 2.458 - 6CAP C93 185 2.322 2.773 2.319 - 6CAP O10 186 2.510 2.616 2.379 - 6CAP C94 187 2.453 2.503 2.332 - 6CAP O11 188 2.335 2.469 2.356 - 6CAP H80 189 2.303 2.783 2.598 - 6CAP H81 190 2.424 2.672 2.632 - 6CAP H82 191 2.282 2.616 2.541 - 6CAP H83 192 2.483 2.938 2.464 - 6CAP H84 193 2.604 2.847 2.377 - 6CAP H85 194 2.583 2.811 2.549 - 6CAP H86 195 2.365 2.775 2.218 - 6CAP H87 196 2.228 2.718 2.324 - 6CAP H88 197 2.298 2.876 2.343 - 4.34829 4.34829 4.34829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36000.0 - 197 - 1TET C1 1 1.978 2.515 1.887 - 1TET O1 2 2.063 2.457 1.814 - 1TET C2 3 1.836 2.490 1.857 - 1TET C3 4 1.796 2.413 1.745 - 1TET C4 5 1.661 2.384 1.726 - 1TET C5 6 1.556 2.431 1.815 - 1TET C6 7 1.409 2.400 1.790 - 1TET C7 8 1.326 2.377 1.898 - 1TET C8 9 1.190 2.366 1.875 - 1TET C9 10 1.140 2.369 1.745 - 1TET O2 11 1.014 2.351 1.702 - 1TET C10 12 0.905 2.347 1.796 - 1TET C11 13 1.226 2.380 1.637 - 1TET C12 14 1.359 2.401 1.665 - 1TET C13 15 1.368 2.356 2.042 - 1TET C14 16 1.323 2.443 2.143 - 1TET C15 17 1.371 2.431 2.272 - 1TET C16 18 1.467 2.337 2.300 - 1TET C17 19 1.511 2.238 2.201 - 1TET C18 20 1.450 2.253 2.074 - 1TET C19 21 1.606 2.125 2.242 - 1TET N1 22 1.697 2.111 2.131 - 1TET C20 23 1.522 2.003 2.258 - 1TET C21 24 1.596 2.506 1.921 - 1TET C22 25 1.733 2.533 1.942 - 1TET H1 26 1.877 2.376 1.681 - 1TET H2 27 1.633 2.316 1.646 - 1TET H3 28 1.129 2.356 1.965 - 1TET H4 29 0.805 2.365 1.754 - 1TET H5 30 0.923 2.422 1.874 - 1TET H6 31 0.908 2.248 1.842 - 1TET H7 32 1.196 2.376 1.534 - 1TET H8 33 1.424 2.413 1.579 - 1TET H9 34 1.250 2.516 2.109 - 1TET H10 35 1.332 2.495 2.351 - 1TET H11 36 1.506 2.335 2.402 - 1TET H12 37 1.476 2.189 1.990 - 1TET H13 38 1.660 2.142 2.336 - 1TET H14 39 1.678 2.158 2.041 - 1TET H15 40 1.459 1.998 2.347 - 1TET H16 41 1.588 1.917 2.256 - 1TET H17 42 1.456 1.985 2.172 - 1TET H18 43 1.524 2.561 1.984 - 1TET H19 44 1.759 2.587 2.032 - 2TET C23 45 1.810 2.030 2.126 - 2TET O3 46 1.858 1.986 2.232 - 2TET C24 47 1.882 2.022 1.995 - 2TET C25 48 1.852 2.100 1.878 - 2TET C26 49 1.922 2.090 1.759 - 2TET C27 50 2.031 2.002 1.755 - 2TET C28 51 2.109 1.972 1.627 - 2TET C29 52 2.249 1.964 1.614 - 2TET C30 53 2.309 1.940 1.489 - 2TET C31 54 2.231 1.925 1.371 - 2TET O4 55 2.282 1.899 1.250 - 2TET C32 56 2.426 1.875 1.234 - 2TET C33 57 2.094 1.930 1.384 - 2TET C34 58 2.035 1.949 1.510 - 2TET C35 59 2.344 1.980 1.727 - 2TET C36 60 2.456 1.894 1.742 - 2TET C37 61 2.566 1.936 1.821 - 2TET C38 62 2.550 2.041 1.909 - 2TET C39 63 2.434 2.124 1.902 - 2TET C40 64 2.332 2.090 1.808 - 2TET C41 65 2.431 2.247 1.991 - 2TET N2 66 2.304 2.261 2.064 - 2TET C42 67 2.448 2.377 1.913 - 2TET C43 68 2.053 1.921 1.864 - 2TET C44 69 1.985 1.934 1.983 - 2TET H20 70 1.773 2.174 1.890 - 2TET H21 71 1.895 2.150 1.673 - 2TET H22 72 2.417 1.938 1.486 - 2TET H23 73 2.476 1.970 1.260 - 2TET H24 74 2.451 1.836 1.135 - 2TET H25 75 2.464 1.799 1.302 - 2TET H26 76 2.034 1.921 1.294 - 2TET H27 77 1.927 1.953 1.511 - 2TET H28 78 2.464 1.805 1.681 - 2TET H29 79 2.654 1.872 1.813 - 2TET H30 80 2.643 2.054 1.965 - 2TET H31 81 2.252 2.160 1.793 - 2TET H32 82 2.517 2.247 2.058 - 2TET H33 83 2.216 2.262 2.013 - 2TET H34 84 2.365 2.383 1.843 - 2TET H35 85 2.542 2.369 1.856 - 2TET H36 86 2.444 2.469 1.969 - 2TET H37 87 2.135 1.850 1.860 - 2TET H38 88 2.010 1.874 2.070 - 3TET C45 89 2.297 2.250 2.200 - 3TET O5 90 2.400 2.248 2.265 - 3TET C46 91 2.161 2.267 2.264 - 3TET C47 92 2.043 2.279 2.193 - 3TET C48 93 1.920 2.313 2.257 - 3TET C49 94 1.913 2.343 2.398 - 3TET C50 95 1.798 2.414 2.462 - 3TET C51 96 1.736 2.374 2.581 - 3TET C52 97 1.631 2.457 2.629 - 3TET C53 98 1.580 2.566 2.559 - 3TET O6 99 1.483 2.646 2.599 - 3TET C54 100 1.411 2.606 2.717 - 3TET C55 101 1.646 2.595 2.437 - 3TET C56 102 1.754 2.529 2.389 - 3TET C57 103 1.783 2.253 2.661 - 3TET C58 104 1.764 2.247 2.803 - 3TET C59 105 1.792 2.131 2.876 - 3TET C60 106 1.841 2.021 2.803 - 3TET C61 107 1.861 2.022 2.664 - 3TET C62 108 1.825 2.135 2.595 - 3TET C63 109 1.905 1.899 2.587 - 3TET N3 110 2.011 1.931 2.483 - 3TET C64 111 1.781 1.840 2.517 - 3TET C65 112 2.035 2.331 2.464 - 3TET C66 113 2.156 2.290 2.399 - 3TET H39 114 2.055 2.249 2.088 - 3TET H40 115 1.838 2.332 2.186 - 3TET H41 116 1.582 2.423 2.720 - 3TET H42 117 1.469 2.636 2.806 - 3TET H43 118 1.393 2.499 2.723 - 3TET H44 119 1.313 2.656 2.720 - 3TET H45 120 1.618 2.687 2.387 - 3TET H46 121 1.810 2.558 2.300 - 3TET H47 122 1.739 2.338 2.857 - 3TET H48 123 1.770 2.127 2.983 - 3TET H49 124 1.868 1.933 2.859 - 3TET H50 125 1.838 2.128 2.488 - 3TET H51 126 1.940 1.826 2.661 - 3TET H52 127 1.981 1.915 2.387 - 3TET H53 128 1.700 1.822 2.588 - 3TET H54 129 1.801 1.746 2.466 - 3TET H55 130 1.746 1.911 2.442 - 3TET H56 131 2.038 2.361 2.568 - 3TET H57 132 2.245 2.278 2.460 - 4TET C67 133 2.142 1.917 2.523 - 4TET O7 134 2.172 1.930 2.640 - 4TET C68 135 2.251 1.868 2.429 - 4TET C69 136 2.237 1.873 2.287 - 4TET C70 137 2.343 1.854 2.195 - 4TET C71 138 2.461 1.800 2.252 - 4TET C72 139 2.559 1.744 2.168 - 4TET C73 140 2.694 1.777 2.165 - 4TET C74 141 2.776 1.727 2.056 - 4TET C75 142 2.729 1.640 1.958 - 4TET O8 143 2.806 1.595 1.857 - 4TET C76 144 2.931 1.654 1.831 - 4TET C77 145 2.605 1.592 1.971 - 4TET C78 146 2.518 1.647 2.068 - 4TET C79 147 2.752 1.876 2.262 - 4TET C80 148 2.861 1.834 2.345 - 4TET C81 149 2.915 1.920 2.441 - 4TET C82 150 2.867 2.053 2.452 - 4TET C83 151 2.757 2.094 2.375 - 4TET C84 152 2.696 2.003 2.288 - 4TET C85 153 2.687 2.223 2.400 - 4TET N4 154 2.766 2.332 2.443 - 4TET C86 155 2.580 2.191 2.508 - 4TET C87 156 2.476 1.788 2.390 - 4TET C88 157 2.379 1.825 2.474 - 4TET H58 158 2.142 1.898 2.241 - 4TET H59 159 2.319 1.857 2.090 - 4TET H60 160 2.879 1.761 2.051 - 4TET H61 161 2.979 1.618 1.739 - 4TET H62 162 3.002 1.644 1.914 - 4TET H63 163 2.913 1.759 1.807 - 4TET H64 164 2.577 1.507 1.910 - 4TET H65 165 2.419 1.604 2.069 - 4TET H66 166 2.902 1.734 2.341 - 4TET H67 167 2.996 1.892 2.506 - 4TET H68 168 2.891 2.113 2.539 - 4TET H69 169 2.613 2.035 2.225 - 4TET H70 170 2.640 2.247 2.304 - 4TET H71 171 2.815 2.319 2.532 - 4TET H72 172 2.624 2.173 2.607 - 4TET H73 173 2.517 2.104 2.490 - 4TET H74 174 2.504 2.270 2.518 - 4TET H75 175 2.568 1.746 2.431 - 4TET H76 176 2.404 1.819 2.579 - 5CAP C89 177 2.152 2.645 1.995 - 5CAP O9 178 2.013 2.609 1.978 - 5CAP H77 179 2.159 2.658 2.103 - 5CAP H78 180 2.181 2.732 1.937 - 5CAP H79 181 2.217 2.566 1.956 - 6CAP C90 182 2.873 2.631 2.153 - 6CAP C91 183 2.880 2.478 2.124 - 6CAP C92 184 3.024 2.433 2.127 - 6CAP C93 185 2.819 2.436 1.992 - 6CAP O10 186 2.799 2.412 2.225 - 6CAP C94 187 2.844 2.393 2.348 - 6CAP O11 188 2.947 2.436 2.393 - 6CAP H80 189 2.772 2.665 2.131 - 6CAP H81 190 2.936 2.693 2.091 - 6CAP H82 191 2.900 2.654 2.257 - 6CAP H83 192 3.086 2.487 2.198 - 6CAP H84 193 3.071 2.449 2.029 - 6CAP H85 194 3.018 2.326 2.151 - 6CAP H86 195 2.718 2.470 1.967 - 6CAP H87 196 2.889 2.480 1.920 - 6CAP H88 197 2.826 2.328 1.984 - 4.35004 4.35004 4.35004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38000.0 - 197 - 1TET C1 1 1.978 2.523 1.870 - 1TET O1 2 2.061 2.435 1.833 - 1TET C2 3 1.835 2.478 1.870 - 1TET C3 4 1.791 2.381 1.776 - 1TET C4 5 1.656 2.342 1.782 - 1TET C5 6 1.557 2.397 1.865 - 1TET C6 7 1.415 2.380 1.849 - 1TET C7 8 1.335 2.327 1.954 - 1TET C8 9 1.195 2.312 1.927 - 1TET C9 10 1.135 2.355 1.808 - 1TET O2 11 0.995 2.339 1.804 - 1TET C10 12 0.923 2.389 1.691 - 1TET C11 13 1.221 2.403 1.703 - 1TET C12 14 1.359 2.415 1.726 - 1TET C13 15 1.382 2.278 2.081 - 1TET C14 16 1.337 2.345 2.198 - 1TET C15 17 1.391 2.313 2.320 - 1TET C16 18 1.495 2.213 2.333 - 1TET C17 19 1.532 2.140 2.216 - 1TET C18 20 1.481 2.178 2.090 - 1TET C19 21 1.629 2.025 2.227 - 1TET N1 22 1.712 2.015 2.110 - 1TET C20 23 1.546 1.901 2.233 - 1TET C21 24 1.605 2.486 1.958 - 1TET C22 25 1.739 2.533 1.951 - 1TET H1 26 1.859 2.340 1.702 - 1TET H2 27 1.620 2.278 1.701 - 1TET H3 28 1.134 2.274 2.009 - 1TET H4 29 0.819 2.387 1.724 - 1TET H5 30 0.946 2.318 1.610 - 1TET H6 31 0.946 2.488 1.652 - 1TET H7 32 1.175 2.449 1.616 - 1TET H8 33 1.419 2.468 1.652 - 1TET H9 34 1.268 2.428 2.186 - 1TET H10 35 1.370 2.358 2.416 - 1TET H11 36 1.532 2.177 2.429 - 1TET H12 37 1.514 2.138 1.994 - 1TET H13 38 1.684 2.046 2.320 - 1TET H14 39 1.670 2.032 2.019 - 1TET H15 40 1.497 1.882 2.137 - 1TET H16 41 1.474 1.898 2.314 - 1TET H17 42 1.616 1.817 2.244 - 1TET H18 43 1.537 2.534 2.027 - 1TET H19 44 1.763 2.609 2.025 - 2TET C23 45 1.847 1.979 2.107 - 2TET O3 46 1.890 1.940 2.213 - 2TET C24 47 1.927 1.980 1.989 - 2TET C25 48 1.874 2.026 1.868 - 2TET C26 49 1.947 2.028 1.752 - 2TET C27 50 2.080 1.980 1.747 - 2TET C28 51 2.155 1.971 1.613 - 2TET C29 52 2.294 1.992 1.597 - 2TET C30 53 2.353 1.977 1.469 - 2TET C31 54 2.275 1.953 1.355 - 2TET O4 55 2.324 1.938 1.226 - 2TET C32 56 2.456 1.994 1.210 - 2TET C33 57 2.138 1.930 1.372 - 2TET C34 58 2.084 1.938 1.496 - 2TET C35 59 2.380 2.028 1.706 - 2TET C36 60 2.485 1.948 1.747 - 2TET C37 61 2.574 1.990 1.845 - 2TET C38 62 2.549 2.104 1.922 - 2TET C39 63 2.444 2.186 1.886 - 2TET C40 64 2.361 2.152 1.775 - 2TET C41 65 2.422 2.317 1.956 - 2TET N2 66 2.300 2.307 2.031 - 2TET C42 67 2.412 2.447 1.867 - 2TET C43 68 2.140 1.939 1.866 - 2TET C44 69 2.066 1.941 1.985 - 2TET H20 70 1.769 2.051 1.860 - 2TET H21 71 1.889 2.061 1.666 - 2TET H22 72 2.460 1.991 1.460 - 2TET H23 73 2.474 2.009 1.104 - 2TET H24 74 2.532 1.928 1.255 - 2TET H25 75 2.452 2.092 1.256 - 2TET H26 76 2.077 1.901 1.287 - 2TET H27 77 1.977 1.927 1.507 - 2TET H28 78 2.515 1.855 1.701 - 2TET H29 79 2.656 1.922 1.866 - 2TET H30 80 2.613 2.126 2.006 - 2TET H31 81 2.284 2.222 1.743 - 2TET H32 82 2.502 2.341 2.027 - 2TET H33 83 2.213 2.315 1.979 - 2TET H34 84 2.426 2.534 1.931 - 2TET H35 85 2.312 2.452 1.823 - 2TET H36 86 2.493 2.455 1.795 - 2TET H37 87 2.238 1.892 1.874 - 2TET H38 88 2.116 1.902 2.072 - 3TET C45 89 2.288 2.294 2.171 - 3TET O5 90 2.388 2.294 2.238 - 3TET C46 91 2.156 2.315 2.233 - 3TET C47 92 2.033 2.303 2.159 - 3TET C48 93 1.913 2.328 2.226 - 3TET C49 94 1.911 2.390 2.350 - 3TET C50 95 1.781 2.432 2.408 - 3TET C51 96 1.742 2.406 2.541 - 3TET C52 97 1.624 2.470 2.587 - 3TET C53 98 1.548 2.554 2.508 - 3TET O6 99 1.436 2.620 2.558 - 3TET C54 100 1.400 2.608 2.698 - 3TET C55 101 1.578 2.568 2.373 - 3TET C56 102 1.693 2.509 2.326 - 3TET C57 103 1.805 2.309 2.629 - 3TET C58 104 1.846 2.358 2.756 - 3TET C59 105 1.913 2.270 2.841 - 3TET C60 106 1.936 2.138 2.803 - 3TET C61 107 1.892 2.086 2.682 - 3TET C62 108 1.828 2.175 2.592 - 3TET C63 109 1.911 1.939 2.637 - 3TET N3 110 2.013 1.929 2.537 - 3TET C64 111 1.779 1.875 2.596 - 3TET C65 112 2.032 2.404 2.420 - 3TET C66 113 2.146 2.360 2.359 - 3TET H39 114 2.033 2.272 2.054 - 3TET H40 115 1.816 2.317 2.177 - 3TET H41 116 1.589 2.447 2.688 - 3TET H42 117 1.491 2.621 2.757 - 3TET H43 118 1.361 2.507 2.715 - 3TET H44 119 1.329 2.680 2.737 - 3TET H45 120 1.518 2.633 2.310 - 3TET H46 121 1.715 2.529 2.222 - 3TET H47 122 1.828 2.461 2.785 - 3TET H48 123 1.954 2.314 2.931 - 3TET H49 124 1.970 2.075 2.884 - 3TET H50 125 1.813 2.147 2.488 - 3TET H51 126 1.940 1.879 2.724 - 3TET H52 127 1.986 1.926 2.438 - 3TET H53 128 1.699 1.897 2.668 - 3TET H54 129 1.796 1.768 2.590 - 3TET H55 130 1.746 1.924 2.503 - 3TET H56 131 2.029 2.445 2.520 - 3TET H57 132 2.231 2.362 2.426 - 4TET C67 133 2.148 1.911 2.563 - 4TET O7 134 2.191 1.905 2.678 - 4TET C68 135 2.240 1.885 2.451 - 4TET C69 136 2.247 1.970 2.340 - 4TET C70 137 2.331 1.929 2.233 - 4TET C71 138 2.414 1.814 2.239 - 4TET C72 139 2.504 1.775 2.140 - 4TET C73 140 2.643 1.781 2.154 - 4TET C74 141 2.722 1.716 2.064 - 4TET C75 142 2.679 1.643 1.956 - 4TET O8 143 2.775 1.577 1.880 - 4TET C76 144 2.761 1.433 1.875 - 4TET C77 145 2.541 1.641 1.936 - 4TET C78 146 2.459 1.710 2.028 - 4TET C79 147 2.705 1.861 2.263 - 4TET C80 148 2.804 1.802 2.346 - 4TET C81 149 2.870 1.880 2.447 - 4TET C82 150 2.829 2.014 2.464 - 4TET C83 151 2.728 2.071 2.386 - 4TET C84 152 2.677 1.993 2.282 - 4TET C85 153 2.668 2.202 2.428 - 4TET N4 154 2.770 2.293 2.478 - 4TET C86 155 2.548 2.186 2.520 - 4TET C87 156 2.409 1.731 2.352 - 4TET C88 157 2.325 1.770 2.458 - 4TET H58 158 2.170 2.046 2.329 - 4TET H59 159 2.345 1.987 2.142 - 4TET H60 160 2.831 1.723 2.067 - 4TET H61 161 2.667 1.390 1.838 - 4TET H62 162 2.778 1.392 1.974 - 4TET H63 163 2.844 1.399 1.813 - 4TET H64 164 2.499 1.584 1.853 - 4TET H65 165 2.352 1.703 2.011 - 4TET H66 166 2.831 1.697 2.332 - 4TET H67 167 2.956 1.838 2.501 - 4TET H68 168 2.875 2.073 2.543 - 4TET H69 169 2.602 2.036 2.215 - 4TET H70 170 2.623 2.243 2.337 - 4TET H71 171 2.778 2.322 2.576 - 4TET H72 172 2.579 2.142 2.614 - 4TET H73 173 2.465 2.131 2.473 - 4TET H74 174 2.511 2.286 2.547 - 4TET H75 175 2.464 1.637 2.356 - 4TET H76 176 2.308 1.696 2.536 - 5CAP C89 177 2.150 2.679 1.894 - 5CAP O9 178 2.013 2.643 1.919 - 5CAP H77 179 2.174 2.663 1.789 - 5CAP H78 180 2.214 2.624 1.964 - 5CAP H79 181 2.159 2.786 1.914 - 6CAP C90 182 2.895 2.606 2.186 - 6CAP C91 183 2.917 2.454 2.178 - 6CAP C92 184 3.067 2.427 2.201 - 6CAP C93 185 2.875 2.405 2.040 - 6CAP O10 186 2.823 2.371 2.257 - 6CAP C94 187 2.837 2.375 2.388 - 6CAP O11 188 2.908 2.450 2.454 - 6CAP H80 189 2.949 2.657 2.106 - 6CAP H81 190 2.935 2.644 2.280 - 6CAP H82 191 2.788 2.634 2.178 - 6CAP H83 192 3.086 2.320 2.189 - 6CAP H84 193 3.094 2.454 2.303 - 6CAP H85 194 3.122 2.487 2.130 - 6CAP H86 195 2.927 2.461 1.960 - 6CAP H87 196 2.891 2.297 2.032 - 6CAP H88 197 2.768 2.418 2.024 - 4.34887 4.34887 4.34887 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42000.0 - 197 - 1TET C1 1 1.962 2.492 1.882 - 1TET O1 2 2.047 2.409 1.861 - 1TET C2 3 1.815 2.453 1.884 - 1TET C3 4 1.769 2.366 1.781 - 1TET C4 5 1.626 2.344 1.775 - 1TET C5 6 1.538 2.409 1.865 - 1TET C6 7 1.390 2.397 1.853 - 1TET C7 8 1.313 2.386 1.972 - 1TET C8 9 1.169 2.406 1.968 - 1TET C9 10 1.103 2.405 1.844 - 1TET O2 11 0.965 2.415 1.847 - 1TET C10 12 0.892 2.458 1.732 - 1TET C11 13 1.189 2.416 1.723 - 1TET C12 14 1.327 2.408 1.728 - 1TET C13 15 1.377 2.350 2.100 - 1TET C14 16 1.364 2.424 2.218 - 1TET C15 17 1.423 2.372 2.333 - 1TET C16 18 1.497 2.257 2.340 - 1TET C17 19 1.515 2.181 2.217 - 1TET C18 20 1.451 2.223 2.102 - 1TET C19 21 1.595 2.051 2.222 - 1TET N1 22 1.684 2.034 2.107 - 1TET C20 23 1.508 1.925 2.220 - 1TET C21 24 1.585 2.509 1.947 - 1TET C22 25 1.725 2.530 1.960 - 1TET H1 26 1.832 2.319 1.706 - 1TET H2 27 1.594 2.261 1.714 - 1TET H3 28 1.121 2.399 2.064 - 1TET H4 29 0.910 2.563 1.708 - 1TET H5 30 0.785 2.446 1.751 - 1TET H6 31 0.918 2.399 1.644 - 1TET H7 32 1.131 2.428 1.632 - 1TET H8 33 1.378 2.428 1.635 - 1TET H9 34 1.300 2.511 2.227 - 1TET H10 35 1.404 2.413 2.432 - 1TET H11 36 1.542 2.214 2.429 - 1TET H12 37 1.462 2.167 2.009 - 1TET H13 38 1.658 2.050 2.312 - 1TET H14 39 1.657 2.049 2.010 - 1TET H15 40 1.453 1.917 2.127 - 1TET H16 41 1.445 1.929 2.309 - 1TET H17 42 1.572 1.837 2.236 - 1TET H18 43 1.518 2.576 2.001 - 1TET H19 44 1.755 2.606 2.032 - 2TET C23 45 1.817 2.000 2.117 - 2TET O3 46 1.872 1.997 2.229 - 2TET C24 47 1.896 1.977 1.994 - 2TET C25 48 1.853 2.014 1.868 - 2TET C26 49 1.926 2.008 1.751 - 2TET C27 50 2.059 1.951 1.758 - 2TET C28 51 2.140 1.934 1.630 - 2TET C29 52 2.283 1.949 1.632 - 2TET C30 53 2.357 1.924 1.513 - 2TET C31 54 2.288 1.884 1.394 - 2TET O4 55 2.357 1.853 1.284 - 2TET C32 56 2.413 1.972 1.222 - 2TET C33 57 2.148 1.873 1.396 - 2TET C34 58 2.077 1.897 1.510 - 2TET C35 59 2.375 1.991 1.742 - 2TET C36 60 2.490 1.921 1.768 - 2TET C37 61 2.582 1.965 1.859 - 2TET C38 62 2.558 2.080 1.927 - 2TET C39 63 2.444 2.154 1.902 - 2TET C40 64 2.351 2.107 1.809 - 2TET C41 65 2.422 2.287 1.971 - 2TET N2 66 2.295 2.281 2.053 - 2TET C42 67 2.418 2.409 1.888 - 2TET C43 68 2.105 1.919 1.885 - 2TET C44 69 2.028 1.934 2.000 - 2TET H20 70 1.752 2.053 1.854 - 2TET H21 71 1.873 2.021 1.659 - 2TET H22 72 2.465 1.932 1.503 - 2TET H23 73 2.410 1.951 1.114 - 2TET H24 74 2.517 1.980 1.253 - 2TET H25 75 2.362 2.066 1.242 - 2TET H26 76 2.092 1.842 1.308 - 2TET H27 77 1.968 1.893 1.509 - 2TET H28 78 2.508 1.826 1.719 - 2TET H29 79 2.668 1.902 1.881 - 2TET H30 80 2.637 2.121 1.989 - 2TET H31 81 2.269 2.173 1.787 - 2TET H32 82 2.506 2.299 2.040 - 2TET H33 83 2.216 2.337 2.020 - 2TET H34 84 2.389 2.490 1.955 - 2TET H35 85 2.334 2.392 1.820 - 2TET H36 86 2.510 2.436 1.834 - 2TET H37 87 2.207 1.884 1.902 - 2TET H38 88 2.072 1.927 2.098 - 3TET C45 89 2.288 2.270 2.192 - 3TET O5 90 2.388 2.231 2.254 - 3TET C46 91 2.161 2.295 2.269 - 3TET C47 92 2.043 2.303 2.187 - 3TET C48 93 1.919 2.333 2.255 - 3TET C49 94 1.924 2.356 2.393 - 3TET C50 95 1.803 2.411 2.453 - 3TET C51 96 1.749 2.377 2.581 - 3TET C52 97 1.641 2.449 2.636 - 3TET C53 98 1.576 2.554 2.570 - 3TET O6 99 1.462 2.615 2.631 - 3TET C54 100 1.374 2.689 2.548 - 3TET C55 101 1.635 2.597 2.450 - 3TET C56 102 1.736 2.522 2.392 - 3TET C57 103 1.806 2.264 2.662 - 3TET C58 104 1.817 2.262 2.802 - 3TET C59 105 1.862 2.151 2.870 - 3TET C60 106 1.882 2.028 2.810 - 3TET C61 107 1.867 2.025 2.668 - 3TET C62 108 1.837 2.140 2.598 - 3TET C63 109 1.889 1.890 2.602 - 3TET N3 110 2.002 1.907 2.519 - 3TET C64 111 1.777 1.842 2.515 - 3TET C65 112 2.039 2.354 2.470 - 3TET C66 113 2.154 2.319 2.407 - 3TET H39 114 2.045 2.289 2.081 - 3TET H40 115 1.820 2.336 2.208 - 3TET H41 116 1.607 2.422 2.735 - 3TET H42 117 1.292 2.731 2.607 - 3TET H43 118 1.334 2.629 2.466 - 3TET H44 119 1.424 2.776 2.506 - 3TET H45 120 1.589 2.681 2.399 - 3TET H46 121 1.774 2.573 2.303 - 3TET H47 122 1.794 2.353 2.858 - 3TET H48 123 1.879 2.146 2.978 - 3TET H49 124 1.898 1.935 2.864 - 3TET H50 125 1.831 2.142 2.490 - 3TET H51 126 1.906 1.814 2.679 - 3TET H52 127 1.983 1.924 2.421 - 3TET H53 128 1.807 1.753 2.459 - 3TET H54 129 1.756 1.916 2.438 - 3TET H55 130 1.682 1.815 2.562 - 3TET H56 131 2.036 2.378 2.576 - 3TET H57 132 2.245 2.310 2.466 - 4TET C67 133 2.135 1.874 2.557 - 4TET O7 134 2.159 1.842 2.676 - 4TET C68 135 2.243 1.864 2.459 - 4TET C69 136 2.230 1.906 2.322 - 4TET C70 137 2.332 1.873 2.226 - 4TET C71 138 2.444 1.798 2.267 - 4TET C72 139 2.546 1.751 2.173 - 4TET C73 140 2.688 1.762 2.191 - 4TET C74 141 2.774 1.709 2.099 - 4TET C75 142 2.730 1.661 1.972 - 4TET O8 143 2.801 1.633 1.865 - 4TET C76 144 2.937 1.637 1.870 - 4TET C77 145 2.591 1.640 1.960 - 4TET C78 146 2.507 1.702 2.048 - 4TET C79 147 2.737 1.851 2.302 - 4TET C80 148 2.839 1.805 2.391 - 4TET C81 149 2.882 1.896 2.483 - 4TET C82 150 2.847 2.031 2.488 - 4TET C83 151 2.755 2.081 2.398 - 4TET C84 152 2.701 1.989 2.304 - 4TET C85 153 2.702 2.221 2.384 - 4TET N4 154 2.811 2.318 2.405 - 4TET C86 155 2.597 2.247 2.492 - 4TET C87 156 2.454 1.759 2.403 - 4TET C88 157 2.352 1.786 2.496 - 4TET H58 158 2.145 1.965 2.287 - 4TET H59 159 2.330 1.910 2.124 - 4TET H60 160 2.878 1.734 2.117 - 4TET H61 161 2.982 1.561 1.934 - 4TET H62 162 2.973 1.738 1.894 - 4TET H63 163 2.977 1.615 1.771 - 4TET H64 164 2.564 1.600 1.863 - 4TET H65 165 2.400 1.698 2.028 - 4TET H66 166 2.868 1.701 2.383 - 4TET H67 167 2.958 1.862 2.553 - 4TET H68 168 2.897 2.095 2.559 - 4TET H69 169 2.630 2.020 2.228 - 4TET H70 170 2.666 2.235 2.283 - 4TET H71 171 2.853 2.314 2.498 - 4TET H72 172 2.557 2.348 2.482 - 4TET H73 173 2.638 2.228 2.591 - 4TET H74 174 2.514 2.178 2.481 - 4TET H75 175 2.541 1.704 2.437 - 4TET H76 176 2.358 1.749 2.598 - 5CAP C89 177 2.120 2.662 1.924 - 5CAP O9 178 1.986 2.628 1.881 - 5CAP H77 179 2.136 2.767 1.895 - 5CAP H78 180 2.203 2.610 1.876 - 5CAP H79 181 2.136 2.658 2.032 - 6CAP C90 182 2.867 2.594 2.106 - 6CAP C91 183 2.886 2.450 2.080 - 6CAP C92 184 3.029 2.411 2.039 - 6CAP C93 185 2.792 2.414 1.958 - 6CAP O10 186 2.837 2.360 2.182 - 6CAP C94 187 2.887 2.364 2.301 - 6CAP O11 188 2.993 2.424 2.332 - 6CAP H80 189 2.910 2.623 2.202 - 6CAP H81 190 2.762 2.618 2.089 - 6CAP H82 191 2.919 2.652 2.028 - 6CAP H83 192 3.045 2.437 1.934 - 6CAP H84 193 3.053 2.305 2.054 - 6CAP H85 194 3.103 2.465 2.098 - 6CAP H86 195 2.688 2.434 1.987 - 6CAP H87 196 2.823 2.473 1.871 - 6CAP H88 197 2.808 2.311 1.926 - 4.35481 4.35481 4.35481 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44000.0 - 197 - 1TET C1 1 1.595 2.436 1.787 - 1TET O1 2 1.705 2.477 1.762 - 1TET C2 3 1.574 2.289 1.771 - 1TET C3 4 1.668 2.199 1.721 - 1TET C4 5 1.638 2.056 1.711 - 1TET C5 6 1.515 2.002 1.756 - 1TET C6 7 1.478 1.863 1.739 - 1TET C7 8 1.443 1.783 1.848 - 1TET C8 9 1.397 1.652 1.816 - 1TET C9 10 1.395 1.601 1.688 - 1TET O2 11 1.346 1.473 1.674 - 1TET C10 12 1.320 1.420 1.543 - 1TET C11 13 1.438 1.682 1.583 - 1TET C12 14 1.476 1.808 1.609 - 1TET C13 15 1.457 1.820 1.990 - 1TET C14 16 1.363 1.798 2.089 - 1TET C15 17 1.388 1.823 2.229 - 1TET C16 18 1.515 1.871 2.265 - 1TET C17 19 1.619 1.886 2.171 - 1TET C18 20 1.587 1.861 2.034 - 1TET C19 21 1.756 1.903 2.220 - 1TET N1 22 1.838 1.965 2.120 - 1TET C20 23 1.839 1.773 2.247 - 1TET C21 24 1.433 2.096 1.819 - 1TET C22 25 1.456 2.233 1.823 - 1TET H1 26 1.766 2.231 1.685 - 1TET H2 27 1.710 1.991 1.663 - 1TET H3 28 1.353 1.596 1.900 - 1TET H4 29 1.306 1.311 1.546 - 1TET H5 30 1.411 1.422 1.482 - 1TET H6 31 1.236 1.469 1.494 - 1TET H7 32 1.423 1.652 1.480 - 1TET H8 33 1.499 1.866 1.520 - 1TET H9 34 1.262 1.768 2.064 - 1TET H10 35 1.306 1.804 2.297 - 1TET H11 36 1.532 1.882 2.371 - 1TET H12 37 1.666 1.865 1.960 - 1TET H13 38 1.755 1.961 2.313 - 1TET H14 39 1.825 1.928 2.025 - 1TET H15 40 1.852 1.717 2.154 - 1TET H16 41 1.781 1.713 2.318 - 1TET H17 42 1.939 1.789 2.285 - 1TET H18 43 1.339 2.054 1.853 - 1TET H19 44 1.384 2.294 1.876 - 2TET C23 45 1.881 2.092 2.123 - 2TET O3 46 1.861 2.149 2.229 - 2TET C24 47 1.954 2.159 2.010 - 2TET C25 48 1.955 2.295 2.004 - 2TET C26 49 2.000 2.361 1.888 - 2TET C27 50 2.051 2.285 1.782 - 2TET C28 51 2.092 2.346 1.657 - 2TET C29 52 2.202 2.309 1.578 - 2TET C30 53 2.228 2.360 1.443 - 2TET C31 54 2.145 2.459 1.386 - 2TET O4 55 2.182 2.496 1.261 - 2TET C32 56 2.112 2.604 1.200 - 2TET C33 57 2.041 2.509 1.473 - 2TET C34 58 2.017 2.452 1.601 - 2TET C35 59 2.290 2.209 1.634 - 2TET C36 60 2.316 2.084 1.576 - 2TET C37 61 2.385 1.985 1.645 - 2TET C38 62 2.448 2.016 1.770 - 2TET C39 63 2.436 2.141 1.826 - 2TET C40 64 2.359 2.241 1.755 - 2TET C41 65 2.505 2.164 1.957 - 2TET N2 66 2.442 2.276 2.030 - 2TET C42 67 2.654 2.200 1.936 - 2TET C43 68 2.042 2.143 1.786 - 2TET C44 69 1.995 2.078 1.902 - 2TET H20 70 1.896 2.349 2.077 - 2TET H21 71 1.984 2.468 1.879 - 2TET H22 72 2.320 2.337 1.391 - 2TET H23 73 2.004 2.587 1.202 - 2TET H24 74 2.150 2.611 1.098 - 2TET H25 75 2.131 2.690 1.264 - 2TET H26 76 1.990 2.599 1.438 - 2TET H27 77 1.932 2.489 1.658 - 2TET H28 78 2.274 2.072 1.477 - 2TET H29 79 2.402 1.888 1.599 - 2TET H30 80 2.503 1.940 1.823 - 2TET H31 81 2.356 2.344 1.790 - 2TET H32 82 2.501 2.071 2.015 - 2TET H33 83 2.356 2.314 1.991 - 2TET H34 84 2.701 2.119 1.879 - 2TET H35 85 2.708 2.199 2.032 - 2TET H36 86 2.670 2.297 1.887 - 2TET H37 87 2.065 2.077 1.703 - 2TET H38 88 2.003 1.970 1.903 - 3TET C45 89 2.459 2.320 2.161 - 3TET O5 90 2.550 2.266 2.220 - 3TET C46 91 2.362 2.406 2.222 - 3TET C47 92 2.247 2.454 2.150 - 3TET C48 93 2.172 2.559 2.196 - 3TET C49 94 2.197 2.607 2.326 - 3TET C50 95 2.118 2.727 2.373 - 3TET C51 96 2.060 2.750 2.502 - 3TET C52 97 1.989 2.869 2.530 - 3TET C53 98 1.983 2.973 2.437 - 3TET O6 99 1.902 3.081 2.468 - 3TET C54 100 1.923 3.203 2.395 - 3TET C55 101 2.041 2.955 2.311 - 3TET C56 102 2.110 2.834 2.286 - 3TET C57 103 2.061 2.648 2.609 - 3TET C58 104 2.108 2.681 2.740 - 3TET C59 105 2.114 2.582 2.841 - 3TET C60 106 2.084 2.449 2.807 - 3TET C61 107 2.034 2.411 2.682 - 3TET C62 108 2.026 2.509 2.584 - 3TET C63 109 1.984 2.269 2.646 - 3TET N3 110 2.068 2.215 2.546 - 3TET C64 111 1.836 2.277 2.605 - 3TET C65 112 2.300 2.552 2.404 - 3TET C66 113 2.387 2.456 2.351 - 3TET H39 114 2.209 2.418 2.055 - 3TET H40 115 2.094 2.604 2.136 - 3TET H41 116 1.945 2.876 2.629 - 3TET H42 117 1.867 3.208 2.302 - 3TET H43 118 2.030 3.217 2.375 - 3TET H44 119 1.887 3.290 2.451 - 3TET H45 120 2.047 3.027 2.230 - 3TET H46 121 2.157 2.827 2.187 - 3TET H47 122 2.140 2.780 2.772 - 3TET H48 123 2.151 2.613 2.937 - 3TET H49 124 2.087 2.378 2.888 - 3TET H50 125 1.971 2.485 2.494 - 3TET H51 126 1.987 2.207 2.736 - 3TET H52 127 2.043 2.222 2.447 - 3TET H53 128 1.827 2.329 2.509 - 3TET H54 129 1.768 2.326 2.675 - 3TET H55 130 1.805 2.175 2.582 - 3TET H56 131 2.314 2.582 2.507 - 3TET H57 132 2.469 2.416 2.410 - 4TET C67 133 2.157 2.114 2.563 - 4TET O7 134 2.176 2.069 2.676 - 4TET C68 135 2.219 2.052 2.453 - 4TET C69 136 2.211 2.101 2.321 - 4TET C70 137 2.261 2.022 2.214 - 4TET C71 138 2.324 1.899 2.234 - 4TET C72 139 2.368 1.818 2.122 - 4TET C73 140 2.493 1.754 2.119 - 4TET C74 141 2.520 1.658 2.021 - 4TET C75 142 2.428 1.630 1.916 - 4TET O8 143 2.472 1.530 1.830 - 4TET C76 144 2.376 1.453 1.758 - 4TET C77 145 2.317 1.709 1.904 - 4TET C78 146 2.276 1.797 2.008 - 4TET C79 147 2.595 1.766 2.226 - 4TET C80 148 2.611 1.666 2.319 - 4TET C81 149 2.682 1.686 2.435 - 4TET C82 150 2.753 1.799 2.456 - 4TET C83 151 2.741 1.904 2.360 - 4TET C84 152 2.661 1.886 2.247 - 4TET C85 153 2.824 2.030 2.386 - 4TET N4 154 2.726 2.136 2.427 - 4TET C86 155 2.900 2.074 2.257 - 4TET C87 156 2.331 1.848 2.362 - 4TET C88 157 2.280 1.924 2.469 - 4TET H58 158 2.165 2.197 2.298 - 4TET H59 159 2.258 2.051 2.109 - 4TET H60 160 2.617 1.610 2.014 - 4TET H61 161 2.415 1.359 1.715 - 4TET H62 162 2.336 1.513 1.677 - 4TET H63 163 2.293 1.429 1.825 - 4TET H64 164 2.242 1.676 1.832 - 4TET H65 165 2.177 1.842 2.010 - 4TET H66 166 2.552 1.576 2.311 - 4TET H67 167 2.686 1.604 2.506 - 4TET H68 168 2.823 1.812 2.537 - 4TET H69 169 2.636 1.961 2.173 - 4TET H70 170 2.900 2.010 2.462 - 4TET H71 171 2.679 2.193 2.358 - 4TET H72 172 2.955 2.170 2.270 - 4TET H73 173 2.827 2.079 2.176 - 4TET H74 174 2.980 2.004 2.234 - 4TET H75 175 2.368 1.747 2.377 - 4TET H76 176 2.277 1.865 2.559 - 5CAP C89 177 1.519 2.653 1.849 - 5CAP O9 178 1.496 2.511 1.846 - 5CAP H77 179 1.494 2.688 1.748 - 5CAP H78 180 1.625 2.671 1.870 - 5CAP H79 181 1.453 2.688 1.930 - 6CAP C90 182 2.521 2.160 2.803 - 6CAP C91 183 2.550 2.283 2.713 - 6CAP C92 184 2.647 2.373 2.776 - 6CAP C93 185 2.425 2.361 2.686 - 6CAP O10 186 2.586 2.247 2.577 - 6CAP C94 187 2.693 2.161 2.560 - 6CAP O11 188 2.759 2.111 2.648 - 6CAP H80 189 2.464 2.183 2.893 - 6CAP H81 190 2.610 2.112 2.845 - 6CAP H82 191 2.458 2.083 2.755 - 6CAP H83 192 2.605 2.411 2.871 - 6CAP H84 193 2.661 2.459 2.708 - 6CAP H85 194 2.741 2.320 2.795 - 6CAP H86 195 2.372 2.371 2.781 - 6CAP H87 196 2.452 2.460 2.647 - 6CAP H88 197 2.357 2.315 2.615 - 4.34248 4.34248 4.34248 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54000.0 - 197 - 1TET C1 1 2.016 2.493 1.845 - 1TET O1 2 2.102 2.411 1.798 - 1TET C2 3 1.870 2.462 1.830 - 1TET C3 4 1.827 2.389 1.721 - 1TET C4 5 1.690 2.351 1.705 - 1TET C5 6 1.599 2.378 1.814 - 1TET C6 7 1.457 2.334 1.805 - 1TET C7 8 1.382 2.284 1.920 - 1TET C8 9 1.250 2.260 1.904 - 1TET C9 10 1.173 2.282 1.791 - 1TET O2 11 1.037 2.275 1.803 - 1TET C10 12 0.973 2.396 1.756 - 1TET C11 13 1.246 2.317 1.682 - 1TET C12 14 1.387 2.344 1.688 - 1TET C13 15 1.438 2.271 2.056 - 1TET C14 16 1.397 2.357 2.162 - 1TET C15 17 1.456 2.351 2.287 - 1TET C16 18 1.551 2.256 2.317 - 1TET C17 19 1.586 2.162 2.217 - 1TET C18 20 1.529 2.176 2.086 - 1TET C19 21 1.691 2.054 2.245 - 1TET N1 22 1.771 2.035 2.131 - 1TET C20 23 1.617 1.926 2.281 - 1TET C21 24 1.647 2.451 1.923 - 1TET C22 25 1.782 2.497 1.929 - 1TET H1 26 1.896 2.349 1.647 - 1TET H2 27 1.656 2.301 1.614 - 1TET H3 28 1.201 2.227 1.997 - 1TET H4 29 0.958 2.386 1.648 - 1TET H5 30 1.035 2.482 1.780 - 1TET H6 31 0.877 2.408 1.808 - 1TET H7 32 1.194 2.327 1.588 - 1TET H8 33 1.445 2.378 1.602 - 1TET H9 34 1.315 2.424 2.142 - 1TET H10 35 1.421 2.421 2.363 - 1TET H11 36 1.603 2.257 2.412 - 1TET H12 37 1.551 2.108 2.005 - 1TET H13 38 1.751 2.089 2.330 - 1TET H14 39 1.739 2.084 2.048 - 1TET H15 40 1.560 1.938 2.373 - 1TET H16 41 1.697 1.851 2.293 - 1TET H17 42 1.560 1.890 2.195 - 1TET H18 43 1.585 2.488 2.004 - 1TET H19 44 1.816 2.565 2.007 - 2TET C23 45 1.898 1.985 2.123 - 2TET O3 46 1.948 1.938 2.227 - 2TET C24 47 1.966 1.980 1.993 - 2TET C25 48 1.925 2.062 1.886 - 2TET C26 49 1.980 2.051 1.759 - 2TET C27 50 2.078 1.956 1.728 - 2TET C28 51 2.119 1.943 1.592 - 2TET C29 52 2.250 1.951 1.552 - 2TET C30 53 2.281 1.920 1.422 - 2TET C31 54 2.185 1.891 1.327 - 2TET O4 55 2.228 1.855 1.202 - 2TET C32 56 2.131 1.797 1.111 - 2TET C33 57 2.055 1.878 1.370 - 2TET C34 58 2.020 1.900 1.504 - 2TET C35 59 2.360 1.989 1.647 - 2TET C36 60 2.483 1.927 1.638 - 2TET C37 61 2.591 1.970 1.712 - 2TET C38 62 2.573 2.073 1.807 - 2TET C39 63 2.446 2.146 1.812 - 2TET C40 64 2.340 2.099 1.734 - 2TET C41 65 2.441 2.274 1.902 - 2TET N2 66 2.320 2.292 1.982 - 2TET C42 67 2.448 2.390 1.803 - 2TET C43 68 2.115 1.867 1.837 - 2TET C44 69 2.067 1.883 1.964 - 2TET H20 70 1.842 2.131 1.894 - 2TET H21 71 1.950 2.119 1.680 - 2TET H22 72 2.385 1.914 1.391 - 2TET H23 73 2.044 1.862 1.093 - 2TET H24 74 2.087 1.701 1.140 - 2TET H25 75 2.177 1.775 1.015 - 2TET H26 76 1.977 1.845 1.301 - 2TET H27 77 1.917 1.886 1.532 - 2TET H28 78 2.503 1.848 1.566 - 2TET H29 79 2.687 1.919 1.708 - 2TET H30 80 2.654 2.106 1.872 - 2TET H31 81 2.257 2.168 1.730 - 2TET H32 82 2.534 2.281 1.958 - 2TET H33 83 2.227 2.282 1.940 - 2TET H34 84 2.439 2.487 1.853 - 2TET H35 85 2.376 2.393 1.720 - 2TET H36 86 2.547 2.382 1.759 - 2TET H37 87 2.193 1.792 1.824 - 2TET H38 88 2.110 1.814 2.035 - 3TET C45 89 2.318 2.284 2.122 - 3TET O5 90 2.430 2.288 2.179 - 3TET C46 91 2.193 2.312 2.196 - 3TET C47 92 2.067 2.313 2.135 - 3TET C48 93 1.956 2.350 2.217 - 3TET C49 94 1.965 2.395 2.352 - 3TET C50 95 1.847 2.453 2.427 - 3TET C51 96 1.817 2.438 2.570 - 3TET C52 97 1.711 2.507 2.627 - 3TET C53 98 1.630 2.587 2.550 - 3TET O6 99 1.519 2.650 2.602 - 3TET C54 100 1.520 2.683 2.737 - 3TET C55 101 1.654 2.600 2.414 - 3TET C56 102 1.761 2.534 2.353 - 3TET C57 103 1.883 2.340 2.654 - 3TET C58 104 1.916 2.370 2.787 - 3TET C59 105 1.964 2.269 2.874 - 3TET C60 106 1.987 2.136 2.827 - 3TET C61 107 1.963 2.110 2.690 - 3TET C62 108 1.910 2.212 2.606 - 3TET C63 109 1.980 1.967 2.643 - 3TET N3 110 2.075 1.967 2.528 - 3TET C64 111 1.854 1.900 2.596 - 3TET C65 112 2.094 2.395 2.407 - 3TET C66 113 2.202 2.356 2.330 - 3TET H39 114 2.047 2.285 2.032 - 3TET H40 115 1.855 2.352 2.176 - 3TET H41 116 1.689 2.478 2.730 - 3TET H42 117 1.511 2.593 2.798 - 3TET H43 118 1.448 2.761 2.760 - 3TET H44 119 1.616 2.733 2.757 - 3TET H45 120 1.586 2.666 2.362 - 3TET H46 121 1.772 2.555 2.247 - 3TET H47 122 1.905 2.472 2.819 - 3TET H48 123 1.981 2.278 2.981 - 3TET H49 124 2.016 2.060 2.899 - 3TET H50 125 1.885 2.189 2.503 - 3TET H51 126 2.016 1.905 2.725 - 3TET H52 127 2.045 1.984 2.433 - 3TET H53 128 1.811 1.952 2.509 - 3TET H54 129 1.776 1.908 2.671 - 3TET H55 130 1.861 1.793 2.573 - 3TET H56 131 2.100 2.434 2.509 - 3TET H57 132 2.297 2.370 2.378 - 4TET C67 133 2.216 1.954 2.540 - 4TET O7 134 2.271 1.949 2.651 - 4TET C68 135 2.303 1.942 2.420 - 4TET C69 136 2.256 1.970 2.293 - 4TET C70 137 2.335 1.943 2.177 - 4TET C71 138 2.461 1.874 2.187 - 4TET C72 139 2.538 1.830 2.071 - 4TET C73 140 2.680 1.845 2.050 - 4TET C74 141 2.730 1.777 1.940 - 4TET C75 142 2.653 1.698 1.856 - 4TET O8 143 2.707 1.646 1.740 - 4TET C76 144 2.849 1.614 1.729 - 4TET C77 145 2.514 1.690 1.878 - 4TET C78 146 2.461 1.758 1.981 - 4TET C79 147 2.761 1.935 2.126 - 4TET C80 148 2.886 1.887 2.170 - 4TET C81 149 2.965 1.968 2.250 - 4TET C82 150 2.938 2.100 2.289 - 4TET C83 151 2.820 2.152 2.237 - 4TET C84 152 2.731 2.072 2.158 - 4TET C85 153 2.801 2.305 2.262 - 4TET N4 154 2.673 2.331 2.331 - 4TET C86 155 2.788 2.377 2.126 - 4TET C87 156 2.505 1.854 2.319 - 4TET C88 157 2.430 1.888 2.431 - 4TET H58 158 2.161 2.023 2.287 - 4TET H59 159 2.299 1.972 2.079 - 4TET H60 160 2.835 1.794 1.918 - 4TET H61 161 2.868 1.538 1.652 - 4TET H62 162 2.890 1.568 1.819 - 4TET H63 163 2.901 1.707 1.705 - 4TET H64 164 2.459 1.624 1.811 - 4TET H65 165 2.356 1.736 1.997 - 4TET H66 166 2.920 1.788 2.137 - 4TET H67 167 3.056 1.925 2.289 - 4TET H68 168 3.009 2.162 2.343 - 4TET H69 169 2.643 2.115 2.113 - 4TET H70 170 2.883 2.350 2.317 - 4TET H71 171 2.589 2.298 2.284 - 4TET H72 172 2.796 2.485 2.144 - 4TET H73 173 2.692 2.360 2.077 - 4TET H74 174 2.867 2.351 2.056 - 4TET H75 175 2.600 1.804 2.332 - 4TET H76 176 2.470 1.862 2.529 - 5CAP C89 177 2.170 2.613 1.972 - 5CAP O9 178 2.042 2.601 1.914 - 5CAP H77 179 2.247 2.619 1.895 - 5CAP H78 180 2.204 2.541 2.046 - 5CAP H79 181 2.172 2.707 2.026 - 6CAP C90 182 2.561 2.446 2.727 - 6CAP C91 183 2.493 2.333 2.650 - 6CAP C92 184 2.345 2.360 2.658 - 6CAP C93 185 2.516 2.194 2.691 - 6CAP O10 186 2.533 2.346 2.513 - 6CAP C94 187 2.664 2.326 2.467 - 6CAP O11 188 2.761 2.297 2.536 - 6CAP H80 189 2.532 2.438 2.833 - 6CAP H81 190 2.538 2.543 2.682 - 6CAP H82 191 2.670 2.443 2.736 - 6CAP H83 192 2.323 2.454 2.607 - 6CAP H84 193 2.312 2.370 2.761 - 6CAP H85 194 2.285 2.280 2.613 - 6CAP H86 195 2.494 2.120 2.615 - 6CAP H87 196 2.620 2.177 2.722 - 6CAP H88 197 2.449 2.175 2.777 - 4.35045 4.35045 4.35045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60000.0 - 197 - 1TET C1 1 1.946 2.449 1.747 - 1TET O1 2 2.023 2.480 1.841 - 1TET C2 3 1.805 2.417 1.785 - 1TET C3 4 1.720 2.345 1.703 - 1TET C4 5 1.583 2.329 1.740 - 1TET C5 6 1.529 2.381 1.860 - 1TET C6 7 1.389 2.364 1.884 - 1TET C7 8 1.325 2.332 2.007 - 1TET C8 9 1.183 2.324 2.017 - 1TET C9 10 1.104 2.344 1.908 - 1TET O2 11 0.968 2.312 1.926 - 1TET C10 12 0.873 2.309 1.823 - 1TET C11 13 1.160 2.387 1.789 - 1TET C12 14 1.297 2.396 1.778 - 1TET C13 15 1.396 2.303 2.130 - 1TET C14 16 1.365 2.372 2.245 - 1TET C15 17 1.430 2.349 2.364 - 1TET C16 18 1.539 2.255 2.369 - 1TET C17 19 1.574 2.182 2.251 - 1TET C18 20 1.494 2.209 2.136 - 1TET C19 21 1.691 2.085 2.253 - 1TET N1 22 1.770 2.079 2.127 - 1TET C20 23 1.641 1.945 2.280 - 1TET C21 24 1.625 2.431 1.955 - 1TET C22 25 1.756 2.457 1.908 - 1TET H1 26 1.749 2.302 1.607 - 1TET H2 27 1.519 2.268 1.676 - 1TET H3 28 1.143 2.288 2.110 - 1TET H4 29 0.850 2.410 1.788 - 1TET H5 30 0.785 2.252 1.855 - 1TET H6 31 0.913 2.260 1.733 - 1TET H7 32 1.086 2.404 1.712 - 1TET H8 33 1.344 2.427 1.684 - 1TET H9 34 1.286 2.446 2.246 - 1TET H10 35 1.413 2.406 2.454 - 1TET H11 36 1.583 2.240 2.467 - 1TET H12 37 1.514 2.156 2.043 - 1TET H13 38 1.762 2.112 2.332 - 1TET H14 39 1.711 2.096 2.046 - 1TET H15 40 1.727 1.877 2.281 - 1TET H16 41 1.577 1.897 2.206 - 1TET H17 42 1.581 1.937 2.372 - 1TET H18 43 1.585 2.462 2.050 - 1TET H19 44 1.817 2.511 1.980 - 2TET C23 45 1.890 2.016 2.109 - 2TET O3 46 1.954 1.974 2.207 - 2TET C24 47 1.945 1.995 1.980 - 2TET C25 48 1.887 2.057 1.869 - 2TET C26 49 1.947 2.048 1.743 - 2TET C27 50 2.071 1.982 1.727 - 2TET C28 51 2.133 1.965 1.593 - 2TET C29 52 2.274 1.978 1.569 - 2TET C30 53 2.325 1.955 1.443 - 2TET C31 54 2.242 1.925 1.329 - 2TET O4 55 2.293 1.905 1.205 - 2TET C32 56 2.373 2.021 1.165 - 2TET C33 57 2.099 1.915 1.346 - 2TET C34 58 2.051 1.933 1.481 - 2TET C35 59 2.366 2.013 1.674 - 2TET C36 60 2.459 1.919 1.725 - 2TET C37 61 2.552 1.955 1.826 - 2TET C38 62 2.551 2.079 1.879 - 2TET C39 63 2.450 2.171 1.842 - 2TET C40 64 2.360 2.138 1.735 - 2TET C41 65 2.448 2.308 1.914 - 2TET N2 66 2.316 2.317 1.986 - 2TET C42 67 2.455 2.415 1.811 - 2TET C43 68 2.124 1.917 1.838 - 2TET C44 69 2.064 1.926 1.962 - 2TET H20 70 1.793 2.111 1.881 - 2TET H21 71 1.910 2.106 1.658 - 2TET H22 72 2.433 1.954 1.427 - 2TET H23 73 2.360 2.040 1.058 - 2TET H24 74 2.477 2.005 1.198 - 2TET H25 75 2.338 2.110 1.218 - 2TET H26 76 2.037 1.889 1.260 - 2TET H27 77 1.943 1.923 1.493 - 2TET H28 78 2.460 1.818 1.687 - 2TET H29 79 2.630 1.884 1.854 - 2TET H30 80 2.616 2.114 1.958 - 2TET H31 81 2.282 2.210 1.711 - 2TET H32 82 2.531 2.324 1.983 - 2TET H33 83 2.232 2.343 1.936 - 2TET H34 84 2.467 2.513 1.860 - 2TET H35 85 2.366 2.418 1.746 - 2TET H36 86 2.540 2.392 1.747 - 2TET H37 87 2.215 1.858 1.824 - 2TET H38 88 2.112 1.871 2.044 - 3TET C45 89 2.310 2.320 2.124 - 3TET O5 90 2.413 2.302 2.189 - 3TET C46 91 2.187 2.361 2.191 - 3TET C47 92 2.061 2.342 2.134 - 3TET C48 93 1.938 2.383 2.199 - 3TET C49 94 1.947 2.453 2.323 - 3TET C50 95 1.829 2.514 2.393 - 3TET C51 96 1.814 2.491 2.534 - 3TET C52 97 1.695 2.540 2.589 - 3TET C53 98 1.598 2.623 2.514 - 3TET O6 99 1.483 2.662 2.562 - 3TET C54 100 1.447 2.623 2.692 - 3TET C55 101 1.629 2.657 2.382 - 3TET C56 102 1.739 2.592 2.321 - 3TET C57 103 1.905 2.396 2.605 - 3TET C58 104 1.974 2.447 2.719 - 3TET C59 105 2.054 2.354 2.792 - 3TET C60 106 2.064 2.217 2.755 - 3TET C61 107 1.993 2.168 2.644 - 3TET C62 108 1.918 2.262 2.567 - 3TET C63 109 1.994 2.019 2.603 - 3TET N3 110 2.086 1.985 2.495 - 3TET C64 111 1.856 1.963 2.572 - 3TET C65 112 2.076 2.475 2.374 - 3TET C66 113 2.196 2.427 2.310 - 3TET H39 114 2.061 2.298 2.036 - 3TET H40 115 1.838 2.370 2.158 - 3TET H41 116 1.677 2.507 2.690 - 3TET H42 117 1.341 2.640 2.712 - 3TET H43 118 1.504 2.679 2.768 - 3TET H44 119 1.466 2.518 2.713 - 3TET H45 120 1.555 2.719 2.332 - 3TET H46 121 1.762 2.608 2.216 - 3TET H47 122 1.958 2.552 2.745 - 3TET H48 123 2.102 2.392 2.883 - 3TET H49 124 2.120 2.149 2.819 - 3TET H50 125 1.874 2.225 2.475 - 3TET H51 126 2.019 1.964 2.695 - 3TET H52 127 2.058 2.009 2.400 - 3TET H53 128 1.804 1.938 2.666 - 3TET H54 129 1.865 1.871 2.514 - 3TET H55 130 1.788 2.033 2.523 - 3TET H56 131 2.083 2.531 2.468 - 3TET H57 132 2.292 2.428 2.360 - 4TET C67 133 2.225 1.965 2.516 - 4TET O7 134 2.259 1.941 2.631 - 4TET C68 135 2.319 1.936 2.407 - 4TET C69 136 2.279 1.950 2.275 - 4TET C70 137 2.361 1.893 2.175 - 4TET C71 138 2.476 1.816 2.203 - 4TET C72 139 2.552 1.749 2.095 - 4TET C73 140 2.697 1.764 2.083 - 4TET C74 141 2.762 1.697 1.977 - 4TET C75 142 2.691 1.621 1.883 - 4TET O8 143 2.747 1.545 1.778 - 4TET C76 144 2.888 1.535 1.776 - 4TET C77 145 2.543 1.620 1.888 - 4TET C78 146 2.479 1.681 1.993 - 4TET C79 147 2.784 1.860 2.159 - 4TET C80 148 2.918 1.821 2.185 - 4TET C81 149 3.009 1.910 2.239 - 4TET C82 150 2.968 2.042 2.277 - 4TET C83 151 2.835 2.083 2.251 - 4TET C84 152 2.747 1.991 2.186 - 4TET C85 153 2.794 2.224 2.266 - 4TET N4 154 2.666 2.235 2.334 - 4TET C86 155 2.801 2.298 2.136 - 4TET C87 156 2.515 1.805 2.337 - 4TET C88 157 2.437 1.866 2.439 - 4TET H58 158 2.185 1.996 2.248 - 4TET H59 159 2.332 1.905 2.071 - 4TET H60 160 2.870 1.703 1.960 - 4TET H61 161 2.940 1.627 1.747 - 4TET H62 162 2.921 1.463 1.700 - 4TET H63 163 2.926 1.501 1.872 - 4TET H64 164 2.490 1.555 1.819 - 4TET H65 165 2.373 1.667 2.000 - 4TET H66 166 2.952 1.721 2.159 - 4TET H67 167 3.110 1.886 2.268 - 4TET H68 168 3.036 2.111 2.327 - 4TET H69 169 2.643 2.019 2.171 - 4TET H70 170 2.869 2.279 2.325 - 4TET H71 171 2.585 2.241 2.272 - 4TET H72 172 2.781 2.405 2.147 - 4TET H73 173 2.734 2.246 2.065 - 4TET H74 174 2.902 2.295 2.097 - 4TET H75 175 2.610 1.760 2.366 - 4TET H76 176 2.469 1.852 2.542 - 5CAP C89 177 2.119 2.447 1.583 - 5CAP O9 178 1.976 2.434 1.613 - 5CAP H77 179 2.129 2.500 1.489 - 5CAP H78 180 2.164 2.348 1.568 - 5CAP H79 181 2.174 2.507 1.655 - 6CAP C90 182 2.621 2.410 2.728 - 6CAP C91 183 2.514 2.314 2.664 - 6CAP C92 184 2.374 2.374 2.649 - 6CAP C93 185 2.523 2.184 2.740 - 6CAP O10 186 2.534 2.296 2.518 - 6CAP C94 187 2.650 2.249 2.473 - 6CAP O11 188 2.753 2.227 2.538 - 6CAP H80 189 2.592 2.439 2.830 - 6CAP H81 190 2.623 2.501 2.668 - 6CAP H82 191 2.724 2.373 2.723 - 6CAP H83 192 2.313 2.299 2.597 - 6CAP H84 193 2.373 2.466 2.590 - 6CAP H85 194 2.335 2.387 2.751 - 6CAP H86 195 2.436 2.177 2.805 - 6CAP H87 196 2.513 2.105 2.665 - 6CAP H88 197 2.615 2.178 2.798 - 4.34618 4.34618 4.34618 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62000.0 - 197 - 1TET C1 1 1.899 2.432 1.738 - 1TET O1 2 1.982 2.462 1.824 - 1TET C2 3 1.759 2.411 1.777 - 1TET C3 4 1.666 2.350 1.691 - 1TET C4 5 1.534 2.330 1.724 - 1TET C5 6 1.485 2.383 1.844 - 1TET C6 7 1.344 2.366 1.881 - 1TET C7 8 1.302 2.346 2.016 - 1TET C8 9 1.163 2.331 2.043 - 1TET C9 10 1.061 2.336 1.949 - 1TET O2 11 0.937 2.303 1.984 - 1TET C10 12 0.825 2.364 1.916 - 1TET C11 13 1.103 2.361 1.815 - 1TET C12 14 1.240 2.367 1.782 - 1TET C13 15 1.391 2.320 2.132 - 1TET C14 16 1.376 2.403 2.247 - 1TET C15 17 1.462 2.388 2.357 - 1TET C16 18 1.565 2.296 2.350 - 1TET C17 19 1.583 2.208 2.238 - 1TET C18 20 1.493 2.222 2.135 - 1TET C19 21 1.689 2.109 2.240 - 1TET N1 22 1.760 2.112 2.120 - 1TET C20 23 1.624 1.975 2.265 - 1TET C21 24 1.576 2.460 1.928 - 1TET C22 25 1.708 2.474 1.888 - 1TET H1 26 1.712 2.317 1.597 - 1TET H2 27 1.470 2.282 1.650 - 1TET H3 28 1.131 2.314 2.145 - 1TET H4 29 0.855 2.458 1.868 - 1TET H5 30 0.758 2.395 1.997 - 1TET H6 31 0.787 2.295 1.840 - 1TET H7 32 1.029 2.373 1.737 - 1TET H8 33 1.260 2.367 1.676 - 1TET H9 34 1.300 2.480 2.253 - 1TET H10 35 1.462 2.457 2.440 - 1TET H11 36 1.641 2.279 2.425 - 1TET H12 37 1.514 2.155 2.051 - 1TET H13 38 1.761 2.137 2.318 - 1TET H14 39 1.709 2.146 2.038 - 1TET H15 40 1.558 1.945 2.183 - 1TET H16 41 1.563 1.963 2.356 - 1TET H17 42 1.701 1.899 2.272 - 1TET H18 43 1.555 2.513 2.020 - 1TET H19 44 1.776 2.523 1.959 - 2TET C23 45 1.893 2.072 2.114 - 2TET O3 46 1.948 2.034 2.213 - 2TET C24 47 1.954 2.044 1.978 - 2TET C25 48 1.901 2.097 1.860 - 2TET C26 49 1.963 2.079 1.736 - 2TET C27 50 2.079 1.999 1.726 - 2TET C28 51 2.148 1.959 1.594 - 2TET C29 52 2.294 1.955 1.568 - 2TET C30 53 2.336 1.892 1.448 - 2TET C31 54 2.242 1.838 1.356 - 2TET O4 55 2.280 1.792 1.235 - 2TET C32 56 2.377 1.874 1.163 - 2TET C33 57 2.103 1.850 1.386 - 2TET C34 58 2.059 1.913 1.492 - 2TET C35 59 2.398 2.014 1.657 - 2TET C36 60 2.520 1.947 1.668 - 2TET C37 61 2.622 2.001 1.744 - 2TET C38 62 2.605 2.122 1.815 - 2TET C39 63 2.487 2.192 1.800 - 2TET C40 64 2.382 2.140 1.720 - 2TET C41 65 2.459 2.317 1.874 - 2TET N2 66 2.336 2.306 1.962 - 2TET C42 67 2.418 2.433 1.784 - 2TET C43 68 2.142 1.956 1.840 - 2TET C44 69 2.080 1.976 1.963 - 2TET H20 70 1.805 2.149 1.864 - 2TET H21 71 1.917 2.118 1.646 - 2TET H22 72 2.440 1.896 1.417 - 2TET H23 73 2.479 1.864 1.202 - 2TET H24 74 2.351 1.980 1.165 - 2TET H25 75 2.374 1.850 1.057 - 2TET H26 76 2.037 1.800 1.316 - 2TET H27 77 1.951 1.921 1.503 - 2TET H28 78 2.528 1.850 1.622 - 2TET H29 79 2.709 1.937 1.737 - 2TET H30 80 2.688 2.163 1.872 - 2TET H31 81 2.293 2.200 1.704 - 2TET H32 82 2.545 2.347 1.934 - 2TET H33 83 2.244 2.327 1.921 - 2TET H34 84 2.478 2.455 1.696 - 2TET H35 85 2.410 2.524 1.844 - 2TET H36 86 2.319 2.421 1.738 - 2TET H37 87 2.233 1.898 1.827 - 2TET H38 88 2.136 1.945 2.051 - 3TET C45 89 2.340 2.309 2.101 - 3TET O5 90 2.447 2.290 2.163 - 3TET C46 91 2.219 2.344 2.172 - 3TET C47 92 2.093 2.344 2.110 - 3TET C48 93 1.986 2.389 2.180 - 3TET C49 94 1.989 2.420 2.312 - 3TET C50 95 1.874 2.484 2.381 - 3TET C51 96 1.843 2.456 2.519 - 3TET C52 97 1.735 2.521 2.583 - 3TET C53 98 1.659 2.618 2.512 - 3TET O6 99 1.556 2.690 2.556 - 3TET C54 100 1.507 2.672 2.690 - 3TET C55 101 1.695 2.655 2.381 - 3TET C56 102 1.798 2.586 2.318 - 3TET C57 103 1.907 2.361 2.603 - 3TET C58 104 1.960 2.393 2.734 - 3TET C59 105 2.012 2.299 2.812 - 3TET C60 106 2.026 2.164 2.767 - 3TET C61 107 1.978 2.130 2.644 - 3TET C62 108 1.927 2.232 2.559 - 3TET C63 109 1.998 1.991 2.593 - 3TET N3 110 2.106 1.976 2.493 - 3TET C64 111 1.857 1.949 2.548 - 3TET C65 112 2.115 2.403 2.373 - 3TET C66 113 2.230 2.363 2.306 - 3TET H39 114 2.079 2.320 2.006 - 3TET H40 115 1.892 2.405 2.127 - 3TET H41 116 1.704 2.492 2.683 - 3TET H42 117 1.483 2.564 2.701 - 3TET H43 118 1.416 2.731 2.709 - 3TET H44 119 1.582 2.703 2.763 - 3TET H45 120 1.641 2.733 2.326 - 3TET H46 121 1.826 2.617 2.218 - 3TET H47 122 1.966 2.496 2.764 - 3TET H48 123 2.045 2.325 2.912 - 3TET H49 124 2.082 2.089 2.821 - 3TET H50 125 1.890 2.208 2.459 - 3TET H51 126 2.015 1.921 2.676 - 3TET H52 127 2.074 1.994 2.397 - 3TET H53 128 1.772 1.985 2.605 - 3TET H54 129 1.863 1.840 2.548 - 3TET H55 130 1.850 1.973 2.440 - 3TET H56 131 2.125 2.424 2.480 - 3TET H57 132 2.323 2.358 2.361 - 4TET C67 133 2.237 1.951 2.519 - 4TET O7 134 2.279 1.931 2.634 - 4TET C68 135 2.327 1.920 2.405 - 4TET C69 136 2.301 1.952 2.267 - 4TET C70 137 2.395 1.914 2.171 - 4TET C71 138 2.507 1.843 2.196 - 4TET C72 139 2.582 1.796 2.074 - 4TET C73 140 2.716 1.805 2.064 - 4TET C74 141 2.778 1.737 1.959 - 4TET C75 142 2.706 1.671 1.859 - 4TET O8 143 2.768 1.620 1.746 - 4TET C76 144 2.913 1.577 1.750 - 4TET C77 145 2.568 1.658 1.873 - 4TET C78 146 2.507 1.719 1.984 - 4TET C79 147 2.800 1.883 2.162 - 4TET C80 148 2.900 1.822 2.240 - 4TET C81 149 2.970 1.902 2.334 - 4TET C82 150 2.936 2.033 2.364 - 4TET C83 151 2.834 2.093 2.293 - 4TET C84 152 2.766 2.019 2.194 - 4TET C85 153 2.800 2.244 2.318 - 4TET N4 154 2.667 2.244 2.372 - 4TET C86 155 2.796 2.325 2.193 - 4TET C87 156 2.528 1.800 2.330 - 4TET C88 157 2.440 1.839 2.431 - 4TET H58 158 2.213 2.011 2.244 - 4TET H59 159 2.379 1.953 2.071 - 4TET H60 160 2.885 1.750 1.944 - 4TET H61 161 2.929 1.494 1.819 - 4TET H62 162 2.978 1.657 1.785 - 4TET H63 163 2.954 1.553 1.651 - 4TET H64 164 2.520 1.595 1.798 - 4TET H65 165 2.400 1.710 1.998 - 4TET H66 166 2.920 1.716 2.232 - 4TET H67 167 3.054 1.861 2.389 - 4TET H68 168 2.992 2.082 2.444 - 4TET H69 169 2.693 2.071 2.135 - 4TET H70 170 2.876 2.285 2.384 - 4TET H71 171 2.591 2.236 2.305 - 4TET H72 172 2.797 2.431 2.222 - 4TET H73 173 2.707 2.305 2.132 - 4TET H74 174 2.887 2.303 2.136 - 4TET H75 175 2.607 1.733 2.363 - 4TET H76 176 2.461 1.802 2.531 - 5CAP C89 177 2.074 2.387 1.595 - 5CAP O9 178 1.930 2.398 1.611 - 5CAP H77 179 2.115 2.314 1.664 - 5CAP H78 180 2.114 2.488 1.612 - 5CAP H79 181 2.100 2.359 1.493 - 6CAP C90 182 2.539 2.420 2.720 - 6CAP C91 183 2.471 2.295 2.658 - 6CAP C92 184 2.323 2.332 2.649 - 6CAP C93 185 2.490 2.169 2.740 - 6CAP O10 186 2.513 2.272 2.523 - 6CAP C94 187 2.641 2.243 2.502 - 6CAP O11 188 2.731 2.214 2.579 - 6CAP H80 189 2.481 2.464 2.801 - 6CAP H81 190 2.553 2.489 2.636 - 6CAP H82 191 2.635 2.396 2.767 - 6CAP H83 192 2.280 2.351 2.748 - 6CAP H84 193 2.264 2.257 2.597 - 6CAP H85 194 2.312 2.431 2.603 - 6CAP H86 195 2.426 2.179 2.828 - 6CAP H87 196 2.454 2.084 2.682 - 6CAP H88 197 2.591 2.139 2.768 - 4.35356 4.35356 4.35356 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68000.0 - 197 - 1TET C1 1 1.881 2.478 1.775 - 1TET O1 2 1.941 2.564 1.837 - 1TET C2 3 1.740 2.457 1.807 - 1TET C3 4 1.658 2.380 1.713 - 1TET C4 5 1.516 2.364 1.736 - 1TET C5 6 1.456 2.401 1.854 - 1TET C6 7 1.314 2.365 1.886 - 1TET C7 8 1.279 2.304 2.009 - 1TET C8 9 1.140 2.281 2.046 - 1TET C9 10 1.043 2.313 1.947 - 1TET O2 11 0.909 2.287 1.972 - 1TET C10 12 0.874 2.191 2.072 - 1TET C11 13 1.080 2.376 1.828 - 1TET C12 14 1.214 2.398 1.802 - 1TET C13 15 1.381 2.273 2.113 - 1TET C14 16 1.375 2.349 2.229 - 1TET C15 17 1.469 2.327 2.335 - 1TET C16 18 1.565 2.232 2.317 - 1TET C17 19 1.578 2.153 2.197 - 1TET C18 20 1.491 2.179 2.091 - 1TET C19 21 1.686 2.055 2.188 - 1TET N1 22 1.775 2.073 2.076 - 1TET C20 23 1.622 1.920 2.176 - 1TET C21 24 1.538 2.485 1.939 - 1TET C22 25 1.674 2.512 1.918 - 1TET H1 26 1.690 2.359 1.612 - 1TET H2 27 1.452 2.310 1.666 - 1TET H3 28 1.123 2.221 2.134 - 1TET H4 29 0.766 2.168 2.075 - 1TET H5 30 0.906 2.230 2.169 - 1TET H6 31 0.924 2.097 2.053 - 1TET H7 32 1.005 2.395 1.752 - 1TET H8 33 1.232 2.446 1.706 - 1TET H9 34 1.298 2.423 2.247 - 1TET H10 35 1.460 2.390 2.422 - 1TET H11 36 1.629 2.211 2.401 - 1TET H12 37 1.501 2.127 1.997 - 1TET H13 38 1.743 2.051 2.280 - 1TET H14 39 1.732 2.092 1.986 - 1TET H15 40 1.561 1.909 2.086 - 1TET H16 41 1.557 1.902 2.262 - 1TET H17 42 1.696 1.841 2.167 - 1TET H18 43 1.494 2.532 2.025 - 1TET H19 44 1.720 2.576 1.992 - 2TET C23 45 1.909 2.036 2.085 - 2TET O3 46 1.956 1.998 2.194 - 2TET C24 47 1.992 2.028 1.961 - 2TET C25 48 1.943 2.108 1.851 - 2TET C26 49 2.002 2.098 1.724 - 2TET C27 50 2.115 2.012 1.706 - 2TET C28 51 2.177 1.988 1.575 - 2TET C29 52 2.317 1.991 1.547 - 2TET C30 53 2.360 1.958 1.413 - 2TET C31 54 2.273 1.931 1.309 - 2TET O4 55 2.309 1.935 1.179 - 2TET C32 56 2.274 1.816 1.112 - 2TET C33 57 2.140 1.915 1.349 - 2TET C34 58 2.092 1.936 1.478 - 2TET C35 59 2.421 2.034 1.648 - 2TET C36 60 2.535 1.952 1.670 - 2TET C37 61 2.630 1.983 1.774 - 2TET C38 62 2.611 2.100 1.847 - 2TET C39 63 2.507 2.189 1.823 - 2TET C40 64 2.410 2.148 1.731 - 2TET C41 65 2.490 2.315 1.906 - 2TET N2 66 2.363 2.306 1.980 - 2TET C42 67 2.492 2.434 1.807 - 2TET C43 68 2.156 1.930 1.811 - 2TET C44 69 2.103 1.942 1.940 - 2TET H20 70 1.862 2.177 1.868 - 2TET H21 71 1.953 2.155 1.647 - 2TET H22 72 2.460 1.987 1.381 - 2TET H23 73 2.350 1.737 1.120 - 2TET H24 74 2.271 1.843 1.006 - 2TET H25 75 2.180 1.769 1.142 - 2TET H26 76 2.064 1.880 1.280 - 2TET H27 77 1.987 1.918 1.497 - 2TET H28 78 2.551 1.865 1.607 - 2TET H29 79 2.713 1.916 1.786 - 2TET H30 80 2.682 2.130 1.923 - 2TET H31 81 2.328 2.216 1.710 - 2TET H32 82 2.578 2.333 1.969 - 2TET H33 83 2.278 2.293 1.928 - 2TET H34 84 2.501 2.527 1.863 - 2TET H35 85 2.396 2.446 1.754 - 2TET H36 86 2.568 2.426 1.729 - 2TET H37 87 2.226 1.849 1.794 - 2TET H38 88 2.146 1.888 2.024 - 3TET C45 89 2.349 2.304 2.118 - 3TET O5 90 2.450 2.293 2.188 - 3TET C46 91 2.219 2.330 2.188 - 3TET C47 92 2.093 2.323 2.126 - 3TET C48 93 1.984 2.368 2.194 - 3TET C49 94 1.986 2.425 2.322 - 3TET C50 95 1.863 2.489 2.377 - 3TET C51 96 1.831 2.484 2.512 - 3TET C52 97 1.723 2.560 2.558 - 3TET C53 98 1.654 2.649 2.474 - 3TET O6 99 1.558 2.725 2.536 - 3TET C54 100 1.544 2.853 2.484 - 3TET C55 101 1.690 2.657 2.342 - 3TET C56 102 1.795 2.573 2.290 - 3TET C57 103 1.903 2.390 2.608 - 3TET C58 104 1.928 2.432 2.739 - 3TET C59 105 1.994 2.348 2.823 - 3TET C60 106 2.026 2.217 2.786 - 3TET C61 107 1.990 2.168 2.661 - 3TET C62 108 1.930 2.259 2.568 - 3TET C63 109 2.007 2.017 2.615 - 3TET N3 110 2.108 2.011 2.505 - 3TET C64 111 1.882 1.953 2.557 - 3TET C65 112 2.113 2.424 2.383 - 3TET C66 113 2.228 2.384 2.319 - 3TET H39 114 2.092 2.295 2.021 - 3TET H40 115 1.889 2.360 2.142 - 3TET H41 116 1.693 2.553 2.662 - 3TET H42 117 1.483 2.922 2.546 - 3TET H43 118 1.496 2.845 2.386 - 3TET H44 119 1.645 2.891 2.465 - 3TET H45 120 1.639 2.722 2.272 - 3TET H46 121 1.820 2.574 2.184 - 3TET H47 122 1.921 2.532 2.781 - 3TET H48 123 2.028 2.379 2.922 - 3TET H49 124 2.084 2.155 2.852 - 3TET H50 125 1.911 2.223 2.467 - 3TET H51 126 2.035 1.955 2.700 - 3TET H52 127 2.080 2.003 2.407 - 3TET H53 128 1.908 1.854 2.518 - 3TET H54 129 1.840 2.003 2.469 - 3TET H55 130 1.807 1.944 2.636 - 3TET H56 131 2.124 2.452 2.487 - 3TET H57 132 2.326 2.410 2.358 - 4TET C67 133 2.239 1.976 2.537 - 4TET O7 134 2.276 1.968 2.652 - 4TET C68 135 2.324 1.946 2.422 - 4TET C69 136 2.303 1.997 2.292 - 4TET C70 137 2.375 1.954 2.179 - 4TET C71 138 2.464 1.845 2.192 - 4TET C72 139 2.543 1.784 2.082 - 4TET C73 140 2.688 1.778 2.090 - 4TET C74 141 2.749 1.704 1.983 - 4TET C75 142 2.688 1.639 1.879 - 4TET O8 143 2.750 1.560 1.786 - 4TET C76 144 2.863 1.620 1.718 - 4TET C77 145 2.548 1.646 1.877 - 4TET C78 146 2.480 1.719 1.975 - 4TET C79 147 2.770 1.851 2.186 - 4TET C80 148 2.880 1.791 2.243 - 4TET C81 149 2.961 1.863 2.327 - 4TET C82 150 2.941 1.999 2.354 - 4TET C83 151 2.832 2.064 2.296 - 4TET C84 152 2.744 1.989 2.215 - 4TET C85 153 2.793 2.207 2.324 - 4TET N4 154 2.663 2.209 2.392 - 4TET C86 155 2.791 2.286 2.198 - 4TET C87 156 2.488 1.801 2.323 - 4TET C88 157 2.418 1.846 2.435 - 4TET H58 158 2.242 2.086 2.280 - 4TET H59 159 2.346 2.003 2.086 - 4TET H60 160 2.858 1.708 1.990 - 4TET H61 161 2.896 1.548 1.644 - 4TET H62 162 2.948 1.635 1.786 - 4TET H63 163 2.823 1.712 1.675 - 4TET H64 164 2.496 1.598 1.795 - 4TET H65 165 2.373 1.731 1.968 - 4TET H66 166 2.908 1.690 2.212 - 4TET H67 167 3.041 1.804 2.374 - 4TET H68 168 2.995 2.050 2.433 - 4TET H69 169 2.657 2.036 2.171 - 4TET H70 170 2.873 2.253 2.383 - 4TET H71 171 2.580 2.196 2.334 - 4TET H72 172 2.702 2.268 2.137 - 4TET H73 173 2.884 2.269 2.143 - 4TET H74 174 2.787 2.392 2.224 - 4TET H75 175 2.557 1.719 2.329 - 4TET H76 176 2.446 1.810 2.534 - 5CAP C89 177 2.072 2.411 1.644 - 5CAP O9 178 1.933 2.391 1.675 - 5CAP H77 179 2.135 2.366 1.721 - 5CAP H78 180 2.094 2.517 1.655 - 5CAP H79 181 2.100 2.369 1.548 - 6CAP C90 182 2.565 2.430 2.740 - 6CAP C91 183 2.495 2.294 2.701 - 6CAP C92 184 2.348 2.338 2.695 - 6CAP C93 185 2.512 2.178 2.797 - 6CAP O10 186 2.522 2.265 2.564 - 6CAP C94 187 2.648 2.237 2.526 - 6CAP O11 188 2.746 2.224 2.595 - 6CAP H80 189 2.663 2.417 2.785 - 6CAP H81 190 2.526 2.493 2.821 - 6CAP H82 191 2.570 2.491 2.650 - 6CAP H83 192 2.291 2.255 2.650 - 6CAP H84 193 2.333 2.431 2.638 - 6CAP H85 194 2.316 2.351 2.798 - 6CAP H86 195 2.615 2.166 2.829 - 6CAP H87 196 2.455 2.192 2.889 - 6CAP H88 197 2.469 2.088 2.752 - 4.36104 4.36104 4.36104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74000.0 - 197 - 1TET C1 1 0.975 2.465 1.905 - 1TET O1 2 0.853 2.452 1.891 - 1TET C2 3 1.060 2.347 1.899 - 1TET C3 4 1.196 2.358 1.880 - 1TET C4 5 1.274 2.242 1.860 - 1TET C5 6 1.220 2.115 1.856 - 1TET C6 7 1.297 1.996 1.818 - 1TET C7 8 1.404 1.937 1.894 - 1TET C8 9 1.465 1.818 1.850 - 1TET C9 10 1.413 1.752 1.741 - 1TET O2 11 1.466 1.627 1.708 - 1TET C10 12 1.370 1.526 1.661 - 1TET C11 13 1.320 1.814 1.656 - 1TET C12 14 1.263 1.932 1.698 - 1TET C13 15 1.453 1.996 2.023 - 1TET C14 16 1.368 2.071 2.114 - 1TET C15 17 1.421 2.137 2.229 - 1TET C16 18 1.557 2.126 2.250 - 1TET C17 19 1.647 2.058 2.166 - 1TET C18 20 1.595 1.989 2.055 - 1TET C19 21 1.796 2.055 2.189 - 1TET N1 22 1.862 2.087 2.063 - 1TET C20 23 1.836 1.922 2.247 - 1TET C21 24 1.084 2.103 1.881 - 1TET C22 25 1.003 2.219 1.902 - 1TET H1 26 1.246 2.454 1.894 - 1TET H2 27 1.380 2.256 1.838 - 1TET H3 28 1.539 1.769 1.913 - 1TET H4 29 1.404 1.426 1.691 - 1TET H5 30 1.349 1.525 1.553 - 1TET H6 31 1.273 1.536 1.712 - 1TET H7 32 1.299 1.760 1.564 - 1TET H8 33 1.185 1.977 1.637 - 1TET H9 34 1.262 2.068 2.096 - 1TET H10 35 1.360 2.195 2.297 - 1TET H11 36 1.592 2.183 2.336 - 1TET H12 37 1.656 1.933 1.985 - 1TET H13 38 1.813 2.134 2.261 - 1TET H14 39 1.832 2.027 1.985 - 1TET H15 40 1.791 1.918 2.347 - 1TET H16 41 1.944 1.910 2.259 - 1TET H17 42 1.795 1.836 2.192 - 1TET H18 43 1.037 2.005 1.873 - 1TET H19 44 0.896 2.221 1.925 - 2TET C23 45 1.943 2.194 2.034 - 2TET O3 46 1.958 2.273 2.127 - 2TET C24 47 2.024 2.202 1.912 - 2TET C25 48 2.058 2.320 1.851 - 2TET C26 49 2.140 2.327 1.735 - 2TET C27 50 2.194 2.213 1.674 - 2TET C28 51 2.273 2.220 1.556 - 2TET C29 52 2.394 2.152 1.528 - 2TET C30 53 2.453 2.156 1.403 - 2TET C31 54 2.393 2.234 1.298 - 2TET O4 55 2.461 2.229 1.178 - 2TET C32 56 2.416 2.317 1.075 - 2TET C33 57 2.281 2.308 1.326 - 2TET C34 58 2.228 2.301 1.456 - 2TET C35 59 2.471 2.083 1.632 - 2TET C36 60 2.523 1.954 1.609 - 2TET C37 61 2.604 1.897 1.702 - 2TET C38 62 2.631 1.962 1.819 - 2TET C39 63 2.572 2.087 1.855 - 2TET C40 64 2.494 2.144 1.759 - 2TET C41 65 2.607 2.153 1.991 - 2TET N2 66 2.490 2.217 2.049 - 2TET C42 67 2.724 2.248 1.978 - 2TET C43 68 2.160 2.086 1.731 - 2TET C44 69 2.082 2.087 1.851 - 2TET H20 70 2.013 2.411 1.891 - 2TET H21 71 2.159 2.424 1.689 - 2TET H22 72 2.545 2.104 1.381 - 2TET H23 73 2.485 2.292 0.994 - 2TET H24 74 2.415 2.425 1.093 - 2TET H25 75 2.316 2.291 1.039 - 2TET H26 76 2.230 2.363 1.248 - 2TET H27 77 2.138 2.362 1.464 - 2TET H28 78 2.499 1.898 1.520 - 2TET H29 79 2.650 1.804 1.668 - 2TET H30 80 2.693 1.916 1.894 - 2TET H31 81 2.455 2.245 1.763 - 2TET H32 82 2.642 2.075 2.060 - 2TET H33 83 2.438 2.285 1.995 - 2TET H34 84 2.704 2.325 1.903 - 2TET H35 85 2.809 2.186 1.947 - 2TET H36 86 2.741 2.298 2.074 - 2TET H37 87 2.205 1.996 1.688 - 2TET H38 88 2.069 1.992 1.904 - 3TET C45 89 2.478 2.253 2.183 - 3TET O5 90 2.566 2.214 2.257 - 3TET C46 91 2.383 2.360 2.221 - 3TET C47 92 2.267 2.385 2.149 - 3TET C48 93 2.181 2.488 2.176 - 3TET C49 94 2.209 2.567 2.290 - 3TET C50 95 2.118 2.685 2.315 - 3TET C51 96 2.060 2.713 2.446 - 3TET C52 97 1.986 2.830 2.453 - 3TET C53 98 1.956 2.914 2.346 - 3TET O6 99 1.879 3.028 2.349 - 3TET C54 100 1.858 3.087 2.474 - 3TET C55 101 2.022 2.883 2.225 - 3TET C56 102 2.099 2.771 2.209 - 3TET C57 103 2.057 2.618 2.552 - 3TET C58 104 2.073 2.656 2.684 - 3TET C59 105 2.063 2.556 2.790 - 3TET C60 106 2.026 2.427 2.762 - 3TET C61 107 2.010 2.382 2.634 - 3TET C62 108 2.020 2.481 2.533 - 3TET C63 109 1.966 2.239 2.597 - 3TET N3 110 2.058 2.177 2.505 - 3TET C64 111 1.837 2.243 2.532 - 3TET C65 112 2.320 2.547 2.364 - 3TET C66 113 2.406 2.440 2.336 - 3TET H39 114 2.240 2.310 2.075 - 3TET H40 115 2.091 2.507 2.117 - 3TET H41 116 1.930 2.851 2.543 - 3TET H42 117 1.954 3.089 2.527 - 3TET H43 118 1.785 3.028 2.530 - 3TET H44 119 1.829 3.192 2.463 - 3TET H45 120 2.015 2.956 2.144 - 3TET H46 121 2.152 2.767 2.114 - 3TET H47 122 2.072 2.761 2.712 - 3TET H48 123 2.083 2.582 2.895 - 3TET H49 124 2.027 2.358 2.846 - 3TET H50 125 2.006 2.448 2.430 - 3TET H51 126 1.946 2.175 2.684 - 3TET H52 127 2.089 2.236 2.428 - 3TET H53 128 1.767 2.297 2.596 - 3TET H54 129 1.806 2.139 2.520 - 3TET H55 130 1.842 2.300 2.438 - 3TET H56 131 2.332 2.615 2.448 - 3TET H57 132 2.494 2.428 2.396 - 4TET C67 133 2.142 2.077 2.532 - 4TET O7 134 2.144 2.031 2.644 - 4TET C68 135 2.223 2.009 2.422 - 4TET C69 136 2.217 2.056 2.291 - 4TET C70 137 2.292 1.985 2.188 - 4TET C71 138 2.361 1.869 2.211 - 4TET C72 139 2.424 1.791 2.107 - 4TET C73 140 2.552 1.729 2.125 - 4TET C74 141 2.602 1.659 2.013 - 4TET C75 142 2.525 1.630 1.900 - 4TET O8 143 2.582 1.543 1.813 - 4TET C76 144 2.523 1.515 1.691 - 4TET C77 145 2.402 1.695 1.885 - 4TET C78 146 2.350 1.775 1.990 - 4TET C79 147 2.646 1.742 2.238 - 4TET C80 148 2.716 1.631 2.281 - 4TET C81 149 2.803 1.634 2.389 - 4TET C82 150 2.836 1.763 2.439 - 4TET C83 151 2.772 1.881 2.396 - 4TET C84 152 2.671 1.867 2.302 - 4TET C85 153 2.809 2.019 2.448 - 4TET N4 154 2.691 2.091 2.499 - 4TET C86 155 2.867 2.099 2.333 - 4TET C87 156 2.362 1.824 2.342 - 4TET C88 157 2.296 1.891 2.445 - 4TET H58 158 2.163 2.145 2.260 - 4TET H59 159 2.283 2.030 2.088 - 4TET H60 160 2.697 1.608 2.023 - 4TET H61 161 2.443 1.443 1.717 - 4TET H62 162 2.596 1.468 1.625 - 4TET H63 163 2.486 1.604 1.640 - 4TET H64 164 2.343 1.669 1.797 - 4TET H65 165 2.249 1.810 1.977 - 4TET H66 166 2.694 1.531 2.243 - 4TET H67 167 2.856 1.544 2.422 - 4TET H68 168 2.912 1.776 2.516 - 4TET H69 169 2.620 1.956 2.268 - 4TET H70 170 2.879 2.007 2.531 - 4TET H71 171 2.623 2.124 2.431 - 4TET H72 172 2.899 2.199 2.365 - 4TET H73 173 2.796 2.103 2.250 - 4TET H74 174 2.947 2.043 2.282 - 4TET H75 175 2.412 1.731 2.368 - 4TET H76 176 2.289 1.844 2.543 - 5CAP C89 177 0.944 2.688 1.982 - 5CAP O9 178 1.032 2.580 1.939 - 5CAP H77 179 0.888 2.729 1.897 - 5CAP H78 180 1.012 2.767 2.017 - 5CAP H79 181 0.876 2.656 2.060 - 6CAP C90 182 2.640 2.335 2.858 - 6CAP C91 183 2.535 2.283 2.757 - 6CAP C92 184 2.439 2.394 2.729 - 6CAP C93 185 2.462 2.167 2.812 - 6CAP O10 186 2.588 2.251 2.633 - 6CAP C94 187 2.684 2.149 2.622 - 6CAP O11 188 2.751 2.106 2.713 - 6CAP H80 189 2.735 2.365 2.814 - 6CAP H81 190 2.675 2.253 2.919 - 6CAP H82 191 2.604 2.411 2.927 - 6CAP H83 192 2.391 2.431 2.821 - 6CAP H84 193 2.358 2.367 2.661 - 6CAP H85 194 2.491 2.476 2.679 - 6CAP H86 195 2.390 2.131 2.739 - 6CAP H87 196 2.537 2.093 2.844 - 6CAP H88 197 2.401 2.200 2.897 - 4.35773 4.35773 4.35773 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86000.0 - 197 - 1TET C1 1 1.893 2.426 1.711 - 1TET O1 2 1.970 2.475 1.790 - 1TET C2 3 1.758 2.395 1.755 - 1TET C3 4 1.669 2.314 1.678 - 1TET C4 5 1.539 2.287 1.724 - 1TET C5 6 1.493 2.342 1.845 - 1TET C6 7 1.349 2.327 1.883 - 1TET C7 8 1.298 2.311 2.015 - 1TET C8 9 1.161 2.311 2.039 - 1TET C9 10 1.069 2.315 1.932 - 1TET O2 11 0.942 2.314 1.970 - 1TET C10 12 0.848 2.343 1.868 - 1TET C11 13 1.119 2.345 1.803 - 1TET C12 14 1.251 2.352 1.784 - 1TET C13 15 1.386 2.298 2.140 - 1TET C14 16 1.351 2.370 2.250 - 1TET C15 17 1.429 2.365 2.370 - 1TET C16 18 1.549 2.290 2.371 - 1TET C17 19 1.592 2.217 2.260 - 1TET C18 20 1.508 2.218 2.147 - 1TET C19 21 1.711 2.114 2.269 - 1TET N1 22 1.790 2.105 2.147 - 1TET C20 23 1.660 1.976 2.292 - 1TET C21 24 1.583 2.412 1.925 - 1TET C22 25 1.709 2.449 1.879 - 1TET H1 26 1.704 2.286 1.578 - 1TET H2 27 1.470 2.215 1.682 - 1TET H3 28 1.122 2.301 2.140 - 1TET H4 29 0.852 2.265 1.791 - 1TET H5 30 0.873 2.442 1.829 - 1TET H6 31 0.744 2.352 1.900 - 1TET H7 32 1.061 2.363 1.714 - 1TET H8 33 1.289 2.371 1.684 - 1TET H9 34 1.268 2.439 2.252 - 1TET H10 35 1.402 2.426 2.456 - 1TET H11 36 1.612 2.291 2.459 - 1TET H12 37 1.541 2.150 2.068 - 1TET H13 38 1.779 2.137 2.352 - 1TET H14 39 1.744 2.113 2.056 - 1TET H15 40 1.615 1.968 2.391 - 1TET H16 41 1.745 1.906 2.285 - 1TET H17 42 1.584 1.957 2.215 - 1TET H18 43 1.564 2.447 2.026 - 1TET H19 44 1.773 2.514 1.938 - 2TET C23 45 1.926 2.082 2.147 - 2TET O3 46 1.996 2.076 2.248 - 2TET C24 47 1.994 2.062 2.019 - 2TET C25 48 1.944 2.122 1.905 - 2TET C26 49 1.983 2.084 1.780 - 2TET C27 50 2.090 2.003 1.758 - 2TET C28 51 2.144 1.973 1.624 - 2TET C29 52 2.284 1.980 1.591 - 2TET C30 53 2.333 1.935 1.470 - 2TET C31 54 2.247 1.883 1.378 - 2TET O4 55 2.290 1.843 1.254 - 2TET C32 56 2.401 1.897 1.187 - 2TET C33 57 2.113 1.883 1.405 - 2TET C34 58 2.061 1.932 1.518 - 2TET C35 59 2.383 2.039 1.689 - 2TET C36 60 2.503 1.974 1.712 - 2TET C37 61 2.600 2.036 1.794 - 2TET C38 62 2.573 2.162 1.855 - 2TET C39 63 2.451 2.226 1.838 - 2TET C40 64 2.360 2.164 1.750 - 2TET C41 65 2.433 2.360 1.905 - 2TET N2 66 2.314 2.352 1.981 - 2TET C42 67 2.400 2.461 1.797 - 2TET C43 68 2.153 1.944 1.873 - 2TET C44 69 2.103 1.976 1.999 - 2TET H20 70 1.870 2.201 1.918 - 2TET H21 71 1.927 2.129 1.697 - 2TET H22 72 2.439 1.929 1.449 - 2TET H23 73 2.493 1.899 1.246 - 2TET H24 74 2.378 1.999 1.154 - 2TET H25 75 2.410 1.839 1.095 - 2TET H26 76 2.040 1.838 1.339 - 2TET H27 77 1.953 1.930 1.535 - 2TET H28 78 2.520 1.875 1.673 - 2TET H29 79 2.689 1.986 1.827 - 2TET H30 80 2.644 2.207 1.923 - 2TET H31 81 2.269 2.217 1.722 - 2TET H32 82 2.521 2.393 1.960 - 2TET H33 83 2.221 2.361 1.940 - 2TET H34 84 2.294 2.458 1.768 - 2TET H35 85 2.461 2.451 1.707 - 2TET H36 86 2.416 2.561 1.837 - 2TET H37 87 2.231 1.870 1.858 - 2TET H38 88 2.140 1.929 2.090 - 3TET C45 89 2.318 2.322 2.114 - 3TET O5 90 2.425 2.291 2.163 - 3TET C46 91 2.197 2.360 2.185 - 3TET C47 92 2.069 2.367 2.128 - 3TET C48 93 1.959 2.413 2.203 - 3TET C49 94 1.976 2.450 2.339 - 3TET C50 95 1.858 2.504 2.411 - 3TET C51 96 1.819 2.464 2.541 - 3TET C52 97 1.693 2.502 2.594 - 3TET C53 98 1.610 2.594 2.521 - 3TET O6 99 1.496 2.637 2.585 - 3TET C54 100 1.407 2.726 2.523 - 3TET C55 101 1.650 2.639 2.396 - 3TET C56 102 1.778 2.600 2.346 - 3TET C57 103 1.896 2.370 2.623 - 3TET C58 104 1.920 2.385 2.758 - 3TET C59 105 1.981 2.296 2.848 - 3TET C60 106 2.018 2.176 2.789 - 3TET C61 107 1.996 2.144 2.655 - 3TET C62 108 1.944 2.248 2.572 - 3TET C63 109 2.044 2.008 2.602 - 3TET N3 110 2.154 2.018 2.504 - 3TET C64 111 1.917 1.929 2.553 - 3TET C65 112 2.102 2.441 2.394 - 3TET C66 113 2.211 2.389 2.323 - 3TET H39 114 2.060 2.351 2.021 - 3TET H40 115 1.862 2.424 2.156 - 3TET H41 116 1.670 2.482 2.698 - 3TET H42 117 1.352 2.694 2.435 - 3TET H43 118 1.465 2.814 2.492 - 3TET H44 119 1.327 2.755 2.594 - 3TET H45 120 1.584 2.709 2.345 - 3TET H46 121 1.810 2.637 2.249 - 3TET H47 122 1.890 2.478 2.805 - 3TET H48 123 1.991 2.318 2.954 - 3TET H49 124 2.064 2.104 2.857 - 3TET H50 125 1.947 2.236 2.465 - 3TET H51 126 2.079 1.953 2.689 - 3TET H52 127 2.125 2.032 2.407 - 3TET H53 128 1.947 1.832 2.513 - 3TET H54 129 1.863 1.988 2.480 - 3TET H55 130 1.852 1.914 2.640 - 3TET H56 131 2.122 2.479 2.494 - 3TET H57 132 2.313 2.393 2.360 - 4TET C67 133 2.267 1.944 2.512 - 4TET O7 134 2.289 1.883 2.619 - 4TET C68 135 2.345 1.911 2.399 - 4TET C69 136 2.329 1.974 2.275 - 4TET C70 137 2.410 1.931 2.163 - 4TET C71 138 2.495 1.825 2.175 - 4TET C72 139 2.562 1.770 2.057 - 4TET C73 140 2.696 1.784 2.043 - 4TET C74 141 2.767 1.721 1.942 - 4TET C75 142 2.698 1.649 1.837 - 4TET O8 143 2.755 1.587 1.730 - 4TET C76 144 2.899 1.574 1.740 - 4TET C77 145 2.560 1.644 1.855 - 4TET C78 146 2.488 1.712 1.956 - 4TET C79 147 2.785 1.858 2.143 - 4TET C80 148 2.904 1.789 2.189 - 4TET C81 149 2.997 1.863 2.272 - 4TET C82 150 2.967 1.997 2.307 - 4TET C83 151 2.852 2.064 2.263 - 4TET C84 152 2.766 1.993 2.177 - 4TET C85 153 2.823 2.204 2.295 - 4TET N4 154 2.688 2.226 2.356 - 4TET C86 155 2.842 2.294 2.173 - 4TET C87 156 2.516 1.764 2.303 - 4TET C88 157 2.448 1.813 2.412 - 4TET H58 158 2.255 2.051 2.253 - 4TET H59 159 2.386 1.979 2.068 - 4TET H60 160 2.874 1.739 1.939 - 4TET H61 161 2.944 1.673 1.726 - 4TET H62 162 2.933 1.502 1.665 - 4TET H63 163 2.932 1.538 1.838 - 4TET H64 164 2.498 1.585 1.789 - 4TET H65 165 2.380 1.704 1.950 - 4TET H66 166 2.927 1.689 2.156 - 4TET H67 167 3.081 1.806 2.309 - 4TET H68 168 3.036 2.041 2.379 - 4TET H69 169 2.682 2.045 2.132 - 4TET H70 170 2.891 2.238 2.373 - 4TET H71 171 2.615 2.230 2.285 - 4TET H72 172 2.926 2.260 2.112 - 4TET H73 173 2.860 2.399 2.196 - 4TET H74 174 2.751 2.285 2.113 - 4TET H75 175 2.595 1.692 2.321 - 4TET H76 176 2.469 1.768 2.509 - 5CAP C89 177 2.057 2.394 1.551 - 5CAP O9 178 1.919 2.399 1.580 - 5CAP H77 179 2.109 2.489 1.571 - 5CAP H78 180 2.072 2.389 1.443 - 5CAP H79 181 2.114 2.315 1.603 - 6CAP C90 182 2.493 2.160 2.735 - 6CAP C91 183 2.487 2.288 2.652 - 6CAP C92 184 2.549 2.410 2.723 - 6CAP C93 185 2.333 2.322 2.647 - 6CAP O10 186 2.533 2.282 2.516 - 6CAP C94 187 2.657 2.236 2.490 - 6CAP O11 188 2.740 2.223 2.576 - 6CAP H80 189 2.422 2.156 2.819 - 6CAP H81 190 2.595 2.134 2.766 - 6CAP H82 191 2.457 2.077 2.674 - 6CAP H83 192 2.544 2.499 2.658 - 6CAP H84 193 2.655 2.397 2.747 - 6CAP H85 194 2.496 2.446 2.811 - 6CAP H86 195 2.274 2.246 2.596 - 6CAP H87 196 2.294 2.322 2.749 - 6CAP H88 197 2.313 2.420 2.604 - 4.35526 4.35526 4.35526 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98000.0 - 197 - 1TET C1 1 1.969 2.507 1.821 - 1TET O1 2 2.059 2.431 1.788 - 1TET C2 3 1.834 2.454 1.821 - 1TET C3 4 1.786 2.376 1.721 - 1TET C4 5 1.649 2.324 1.733 - 1TET C5 6 1.564 2.371 1.836 - 1TET C6 7 1.421 2.323 1.843 - 1TET C7 8 1.359 2.296 1.970 - 1TET C8 9 1.222 2.269 1.960 - 1TET C9 10 1.152 2.258 1.845 - 1TET O2 11 1.021 2.233 1.859 - 1TET C10 12 0.942 2.179 1.753 - 1TET C11 13 1.217 2.271 1.717 - 1TET C12 14 1.348 2.319 1.726 - 1TET C13 15 1.421 2.292 2.098 - 1TET C14 16 1.383 2.381 2.199 - 1TET C15 17 1.447 2.368 2.328 - 1TET C16 18 1.549 2.282 2.358 - 1TET C17 19 1.590 2.195 2.255 - 1TET C18 20 1.523 2.200 2.128 - 1TET C19 21 1.697 2.096 2.273 - 1TET N1 22 1.772 2.082 2.151 - 1TET C20 23 1.630 1.963 2.304 - 1TET C21 24 1.615 2.457 1.930 - 1TET C22 25 1.748 2.497 1.924 - 1TET H1 26 1.841 2.340 1.634 - 1TET H2 27 1.612 2.253 1.661 - 1TET H3 28 1.163 2.248 2.049 - 1TET H4 29 0.993 2.099 1.698 - 1TET H5 30 0.916 2.255 1.678 - 1TET H6 31 0.853 2.133 1.797 - 1TET H7 32 1.168 2.273 1.620 - 1TET H8 33 1.399 2.346 1.634 - 1TET H9 34 1.304 2.457 2.190 - 1TET H10 35 1.402 2.430 2.405 - 1TET H11 36 1.596 2.274 2.455 - 1TET H12 37 1.544 2.133 2.045 - 1TET H13 38 1.763 2.124 2.355 - 1TET H14 39 1.718 2.085 2.065 - 1TET H15 40 1.693 1.904 2.373 - 1TET H16 41 1.613 1.903 2.214 - 1TET H17 42 1.531 1.980 2.346 - 1TET H18 43 1.552 2.498 2.009 - 1TET H19 44 1.785 2.569 1.996 - 2TET C23 45 1.901 2.036 2.141 - 2TET O3 46 1.963 2.018 2.246 - 2TET C24 47 1.962 2.003 2.012 - 2TET C25 48 1.918 2.076 1.896 - 2TET C26 49 1.974 2.048 1.764 - 2TET C27 50 2.084 1.962 1.755 - 2TET C28 51 2.126 1.934 1.622 - 2TET C29 52 2.259 1.968 1.579 - 2TET C30 53 2.301 1.915 1.455 - 2TET C31 54 2.219 1.836 1.365 - 2TET O4 55 2.260 1.789 1.245 - 2TET C32 56 2.380 1.844 1.187 - 2TET C33 57 2.090 1.819 1.407 - 2TET C34 58 2.040 1.868 1.531 - 2TET C35 59 2.361 2.029 1.660 - 2TET C36 60 2.488 1.967 1.675 - 2TET C37 61 2.592 2.023 1.746 - 2TET C38 62 2.571 2.149 1.809 - 2TET C39 63 2.449 2.214 1.800 - 2TET C40 64 2.342 2.157 1.724 - 2TET C41 65 2.430 2.342 1.874 - 2TET N2 66 2.319 2.341 1.963 - 2TET C42 67 2.398 2.445 1.756 - 2TET C43 68 2.132 1.894 1.868 - 2TET C44 69 2.073 1.912 2.000 - 2TET H20 70 1.838 2.149 1.890 - 2TET H21 71 1.927 2.096 1.678 - 2TET H22 72 2.404 1.939 1.427 - 2TET H23 73 2.465 1.818 1.250 - 2TET H24 74 2.370 1.952 1.177 - 2TET H25 75 2.398 1.809 1.085 - 2TET H26 76 2.023 1.761 1.344 - 2TET H27 77 1.934 1.855 1.555 - 2TET H28 78 2.508 1.876 1.620 - 2TET H29 79 2.687 1.972 1.757 - 2TET H30 80 2.657 2.197 1.855 - 2TET H31 81 2.244 2.202 1.721 - 2TET H32 82 2.518 2.371 1.932 - 2TET H33 83 2.227 2.364 1.926 - 2TET H34 84 2.479 2.460 1.683 - 2TET H35 85 2.373 2.544 1.795 - 2TET H36 86 2.316 2.408 1.693 - 2TET H37 87 2.210 1.822 1.845 - 2TET H38 88 2.114 1.849 2.079 - 3TET C45 89 2.323 2.314 2.102 - 3TET O5 90 2.430 2.277 2.150 - 3TET C46 91 2.213 2.354 2.185 - 3TET C47 92 2.081 2.336 2.136 - 3TET C48 93 1.973 2.363 2.218 - 3TET C49 94 1.991 2.418 2.348 - 3TET C50 95 1.877 2.475 2.415 - 3TET C51 96 1.857 2.463 2.554 - 3TET C52 97 1.749 2.532 2.612 - 3TET C53 98 1.664 2.616 2.534 - 3TET O6 99 1.565 2.673 2.611 - 3TET C54 100 1.462 2.745 2.537 - 3TET C55 101 1.689 2.632 2.393 - 3TET C56 102 1.790 2.558 2.339 - 3TET C57 103 1.929 2.372 2.645 - 3TET C58 104 1.969 2.408 2.774 - 3TET C59 105 2.030 2.311 2.861 - 3TET C60 106 2.039 2.180 2.821 - 3TET C61 107 2.000 2.137 2.691 - 3TET C62 108 1.940 2.238 2.612 - 3TET C63 109 2.016 1.992 2.646 - 3TET N3 110 2.114 1.993 2.540 - 3TET C64 111 1.885 1.925 2.606 - 3TET C65 112 2.117 2.438 2.390 - 3TET C66 113 2.229 2.393 2.313 - 3TET H39 114 2.068 2.297 2.036 - 3TET H40 115 1.874 2.354 2.177 - 3TET H41 116 1.746 2.532 2.720 - 3TET H42 117 1.374 2.767 2.597 - 3TET H43 118 1.426 2.688 2.451 - 3TET H44 119 1.510 2.839 2.507 - 3TET H45 120 1.624 2.684 2.325 - 3TET H46 121 1.813 2.563 2.233 - 3TET H47 122 1.946 2.508 2.809 - 3TET H48 123 2.050 2.348 2.961 - 3TET H49 124 2.089 2.106 2.883 - 3TET H50 125 1.907 2.210 2.513 - 3TET H51 126 2.045 1.934 2.735 - 3TET H52 127 2.088 2.044 2.456 - 3TET H53 128 1.824 1.980 2.533 - 3TET H54 129 1.822 1.914 2.694 - 3TET H55 130 1.908 1.826 2.564 - 3TET H56 131 2.149 2.485 2.483 - 3TET H57 132 2.329 2.392 2.354 - 4TET C67 133 2.240 1.930 2.541 - 4TET O7 134 2.266 1.877 2.651 - 4TET C68 135 2.322 1.903 2.415 - 4TET C69 136 2.287 1.956 2.286 - 4TET C70 137 2.374 1.933 2.172 - 4TET C71 138 2.474 1.833 2.188 - 4TET C72 139 2.541 1.788 2.064 - 4TET C73 140 2.670 1.821 2.045 - 4TET C74 141 2.741 1.774 1.936 - 4TET C75 142 2.679 1.695 1.839 - 4TET O8 143 2.747 1.657 1.722 - 4TET C76 144 2.670 1.604 1.610 - 4TET C77 145 2.544 1.661 1.860 - 4TET C78 146 2.472 1.710 1.969 - 4TET C79 147 2.751 1.898 2.142 - 4TET C80 148 2.866 1.841 2.192 - 4TET C81 149 2.945 1.906 2.290 - 4TET C82 150 2.914 2.037 2.322 - 4TET C83 151 2.806 2.104 2.254 - 4TET C84 152 2.720 2.028 2.174 - 4TET C85 153 2.778 2.259 2.269 - 4TET N4 154 2.650 2.278 2.341 - 4TET C86 155 2.768 2.335 2.137 - 4TET C87 156 2.510 1.780 2.318 - 4TET C88 157 2.430 1.812 2.426 - 4TET H58 158 2.200 2.020 2.279 - 4TET H59 159 2.355 1.982 2.077 - 4TET H60 160 2.845 1.802 1.915 - 4TET H61 161 2.734 1.591 1.522 - 4TET H62 162 2.593 1.678 1.586 - 4TET H63 163 2.620 1.509 1.632 - 4TET H64 164 2.487 1.591 1.800 - 4TET H65 165 2.368 1.685 1.988 - 4TET H66 166 2.892 1.744 2.152 - 4TET H67 167 3.020 1.851 2.348 - 4TET H68 168 2.980 2.093 2.389 - 4TET H69 169 2.631 2.076 2.134 - 4TET H70 170 2.864 2.299 2.323 - 4TET H71 171 2.565 2.282 2.283 - 4TET H72 172 2.676 2.309 2.083 - 4TET H73 173 2.858 2.307 2.080 - 4TET H74 174 2.778 2.443 2.147 - 4TET H75 175 2.591 1.708 2.320 - 4TET H76 176 2.450 1.756 2.517 - 5CAP C89 177 2.112 2.687 1.890 - 5CAP O9 178 1.982 2.625 1.879 - 5CAP H77 179 2.175 2.659 1.804 - 5CAP H78 180 2.159 2.658 1.984 - 5CAP H79 181 2.104 2.796 1.890 - 6CAP C90 182 2.557 2.176 2.736 - 6CAP C91 183 2.486 2.292 2.664 - 6CAP C92 184 2.522 2.429 2.714 - 6CAP C93 185 2.336 2.266 2.682 - 6CAP O10 186 2.510 2.274 2.520 - 6CAP C94 187 2.633 2.287 2.475 - 6CAP O11 188 2.733 2.308 2.545 - 6CAP H80 189 2.549 2.082 2.679 - 6CAP H81 190 2.513 2.167 2.836 - 6CAP H82 191 2.662 2.201 2.753 - 6CAP H83 192 2.540 2.495 2.629 - 6CAP H84 193 2.617 2.438 2.766 - 6CAP H85 194 2.447 2.471 2.781 - 6CAP H86 195 2.277 2.343 2.632 - 6CAP H87 196 2.316 2.177 2.621 - 6CAP H88 197 2.300 2.244 2.782 - 4.33867 4.33867 4.33867 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100000.0 - 197 - 1TET C1 1 1.201 2.173 1.526 - 1TET O1 2 1.110 2.149 1.444 - 1TET C2 3 1.280 2.059 1.574 - 1TET C3 4 1.410 2.073 1.621 - 1TET C4 5 1.486 1.958 1.665 - 1TET C5 6 1.427 1.833 1.671 - 1TET C6 7 1.493 1.716 1.724 - 1TET C7 8 1.546 1.707 1.855 - 1TET C8 9 1.601 1.583 1.887 - 1TET C9 10 1.614 1.476 1.798 - 1TET O2 11 1.670 1.349 1.826 - 1TET C10 12 1.737 1.338 1.948 - 1TET C11 13 1.571 1.488 1.665 - 1TET C12 14 1.505 1.610 1.632 - 1TET C13 15 1.539 1.815 1.951 - 1TET C14 16 1.421 1.888 1.969 - 1TET C15 17 1.406 1.994 2.063 - 1TET C16 18 1.523 2.035 2.125 - 1TET C17 19 1.648 1.969 2.114 - 1TET C18 20 1.649 1.862 2.019 - 1TET C19 21 1.766 2.006 2.199 - 1TET N1 22 1.869 2.056 2.113 - 1TET C20 23 1.810 1.894 2.292 - 1TET C21 24 1.297 1.823 1.631 - 1TET C22 25 1.224 1.929 1.575 - 1TET H1 26 1.460 2.169 1.619 - 1TET H2 27 1.580 1.977 1.714 - 1TET H3 28 1.634 1.568 1.990 - 1TET H4 29 1.802 1.250 1.939 - 1TET H5 30 1.666 1.321 2.030 - 1TET H6 31 1.800 1.423 1.974 - 1TET H7 32 1.575 1.403 1.598 - 1TET H8 33 1.463 1.610 1.532 - 1TET H9 34 1.331 1.851 1.921 - 1TET H10 35 1.313 2.048 2.079 - 1TET H11 36 1.501 2.117 2.193 - 1TET H12 37 1.739 1.803 2.002 - 1TET H13 38 1.737 2.088 2.266 - 1TET H14 39 1.897 1.991 2.041 - 1TET H15 40 1.886 1.932 2.361 - 1TET H16 41 1.846 1.810 2.233 - 1TET H17 42 1.718 1.866 2.343 - 1TET H18 43 1.241 1.731 1.644 - 1TET H19 44 1.120 1.925 1.545 - 2TET C23 45 1.911 2.192 2.111 - 2TET O3 46 1.880 2.272 2.200 - 2TET C24 47 2.000 2.238 2.001 - 2TET C25 48 2.041 2.370 1.990 - 2TET C26 49 2.111 2.422 1.880 - 2TET C27 50 2.153 2.337 1.776 - 2TET C28 51 2.226 2.392 1.658 - 2TET C29 52 2.331 2.320 1.596 - 2TET C30 53 2.375 2.360 1.469 - 2TET C31 54 2.309 2.464 1.409 - 2TET O4 55 2.355 2.492 1.282 - 2TET C32 56 2.300 2.601 1.213 - 2TET C33 57 2.209 2.538 1.475 - 2TET C34 58 2.167 2.502 1.600 - 2TET C35 59 2.404 2.215 1.673 - 2TET C36 60 2.411 2.086 1.626 - 2TET C37 61 2.458 1.986 1.711 - 2TET C38 62 2.502 2.012 1.839 - 2TET C39 63 2.504 2.146 1.882 - 2TET C40 64 2.462 2.248 1.800 - 2TET C41 65 2.535 2.176 2.025 - 2TET N2 66 2.443 2.270 2.080 - 2TET C42 67 2.679 2.242 2.023 - 2TET C43 68 2.114 2.205 1.789 - 2TET C44 69 2.033 2.154 1.891 - 2TET H20 70 2.015 2.441 2.068 - 2TET H21 71 2.141 2.526 1.885 - 2TET H22 72 2.460 2.311 1.423 - 2TET H23 73 2.194 2.586 1.195 - 2TET H24 74 2.349 2.613 1.115 - 2TET H25 75 2.314 2.689 1.277 - 2TET H26 76 2.168 2.630 1.437 - 2TET H27 77 2.086 2.559 1.645 - 2TET H28 78 2.373 2.068 1.526 - 2TET H29 79 2.458 1.883 1.676 - 2TET H30 80 2.531 1.931 1.903 - 2TET H31 81 2.443 2.352 1.824 - 2TET H32 82 2.531 2.083 2.084 - 2TET H33 83 2.388 2.327 2.017 - 2TET H34 84 2.694 2.286 2.122 - 2TET H35 85 2.696 2.316 1.945 - 2TET H36 86 2.755 2.164 2.011 - 2TET H37 87 2.146 2.136 1.711 - 2TET H38 88 2.010 2.048 1.893 - 3TET C45 89 2.442 2.302 2.212 - 3TET O5 90 2.505 2.233 2.288 - 3TET C46 91 2.383 2.429 2.263 - 3TET C47 92 2.334 2.529 2.179 - 3TET C48 93 2.285 2.653 2.226 - 3TET C49 94 2.278 2.672 2.366 - 3TET C50 95 2.218 2.804 2.406 - 3TET C51 96 2.130 2.815 2.517 - 3TET C52 97 2.078 2.943 2.549 - 3TET C53 98 2.110 3.060 2.482 - 3TET O6 99 2.060 3.186 2.495 - 3TET C54 100 1.949 3.215 2.577 - 3TET C55 101 2.203 3.044 2.375 - 3TET C56 102 2.260 2.921 2.342 - 3TET C57 103 2.100 2.706 2.603 - 3TET C58 104 2.121 2.714 2.745 - 3TET C59 105 2.084 2.601 2.817 - 3TET C60 106 2.029 2.487 2.759 - 3TET C61 107 1.995 2.484 2.619 - 3TET C62 108 2.030 2.593 2.542 - 3TET C63 109 1.925 2.362 2.559 - 3TET N3 110 2.021 2.287 2.477 - 3TET C64 111 1.804 2.398 2.479 - 3TET C65 112 2.328 2.573 2.450 - 3TET C66 113 2.373 2.453 2.399 - 3TET H39 114 2.327 2.513 2.073 - 3TET H40 115 2.237 2.727 2.162 - 3TET H41 116 2.006 2.947 2.629 - 3TET H42 117 1.866 3.144 2.568 - 3TET H43 118 1.909 3.315 2.555 - 3TET H44 119 1.985 3.218 2.680 - 3TET H45 120 2.233 3.123 2.308 - 3TET H46 121 2.334 2.921 2.262 - 3TET H47 122 2.163 2.801 2.794 - 3TET H48 123 2.098 2.602 2.925 - 3TET H49 124 2.002 2.398 2.814 - 3TET H50 125 2.017 2.582 2.435 - 3TET H51 126 1.886 2.307 2.645 - 3TET H52 127 2.011 2.289 2.376 - 3TET H53 128 1.724 2.430 2.547 - 3TET H54 129 1.768 2.308 2.428 - 3TET H55 130 1.824 2.481 2.412 - 3TET H56 131 2.335 2.597 2.556 - 3TET H57 132 2.408 2.375 2.465 - 4TET C67 133 2.075 2.164 2.507 - 4TET O7 134 2.057 2.114 2.617 - 4TET C68 135 2.139 2.082 2.408 - 4TET C69 136 2.178 2.135 2.278 - 4TET C70 137 2.228 2.044 2.180 - 4TET C71 138 2.239 1.911 2.209 - 4TET C72 139 2.292 1.819 2.100 - 4TET C73 140 2.416 1.747 2.113 - 4TET C74 141 2.460 1.675 2.003 - 4TET C75 142 2.389 1.678 1.883 - 4TET O8 143 2.446 1.607 1.784 - 4TET C76 144 2.365 1.555 1.677 - 4TET C77 145 2.274 1.751 1.869 - 4TET C78 146 2.220 1.810 1.978 - 4TET C79 147 2.514 1.741 2.226 - 4TET C80 148 2.568 1.624 2.261 - 4TET C81 149 2.674 1.611 2.356 - 4TET C82 150 2.723 1.731 2.413 - 4TET C83 151 2.664 1.855 2.388 - 4TET C84 152 2.563 1.858 2.294 - 4TET C85 153 2.719 1.979 2.444 - 4TET N4 154 2.616 2.069 2.496 - 4TET C86 155 2.795 2.058 2.332 - 4TET C87 156 2.208 1.859 2.333 - 4TET C88 157 2.170 1.945 2.436 - 4TET H58 158 2.162 2.240 2.257 - 4TET H59 159 2.251 2.086 2.083 - 4TET H60 160 2.547 1.609 2.002 - 4TET H61 161 2.275 1.515 1.723 - 4TET H62 162 2.416 1.472 1.628 - 4TET H63 163 2.347 1.640 1.610 - 4TET H64 164 2.222 1.761 1.774 - 4TET H65 165 2.123 1.861 1.972 - 4TET H66 166 2.542 1.530 2.214 - 4TET H67 167 2.728 1.518 2.371 - 4TET H68 168 2.804 1.731 2.488 - 4TET H69 169 2.520 1.951 2.259 - 4TET H70 170 2.796 1.957 2.517 - 4TET H71 171 2.566 2.122 2.425 - 4TET H72 172 2.716 2.090 2.264 - 4TET H73 173 2.868 1.998 2.279 - 4TET H74 174 2.845 2.147 2.373 - 4TET H75 175 2.224 1.753 2.349 - 4TET H76 176 2.145 1.901 2.532 - 5CAP C89 177 1.162 2.410 1.518 - 5CAP O9 178 1.242 2.302 1.567 - 5CAP H77 179 1.189 2.435 1.415 - 5CAP H78 180 1.171 2.493 1.589 - 5CAP H79 181 1.059 2.375 1.521 - 6CAP C90 182 2.390 2.132 2.853 - 6CAP C91 183 2.460 2.246 2.774 - 6CAP C92 184 2.577 2.308 2.852 - 6CAP C93 185 2.372 2.363 2.751 - 6CAP O10 186 2.508 2.202 2.642 - 6CAP C94 187 2.603 2.106 2.624 - 6CAP O11 188 2.668 2.047 2.711 - 6CAP H80 189 2.442 2.036 2.845 - 6CAP H81 190 2.288 2.127 2.811 - 6CAP H82 191 2.378 2.157 2.958 - 6CAP H83 192 2.550 2.342 2.952 - 6CAP H84 193 2.616 2.394 2.797 - 6CAP H85 194 2.659 2.237 2.865 - 6CAP H86 195 2.357 2.411 2.849 - 6CAP H87 196 2.417 2.435 2.683 - 6CAP H88 197 2.276 2.339 2.705 - 4.34686 4.34686 4.34686 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104000.0 - 197 - 1TET C1 1 1.150 2.495 2.109 - 1TET O1 2 1.031 2.496 2.136 - 1TET C2 3 1.201 2.365 2.040 - 1TET C3 4 1.336 2.346 2.035 - 1TET C4 5 1.384 2.228 1.977 - 1TET C5 6 1.293 2.126 1.939 - 1TET C6 7 1.345 2.000 1.882 - 1TET C7 8 1.437 1.913 1.943 - 1TET C8 9 1.470 1.793 1.881 - 1TET C9 10 1.408 1.752 1.764 - 1TET O2 11 1.444 1.627 1.717 - 1TET C10 12 1.363 1.555 1.617 - 1TET C11 13 1.320 1.839 1.698 - 1TET C12 14 1.287 1.954 1.762 - 1TET C13 15 1.493 1.948 2.072 - 1TET C14 16 1.412 1.950 2.183 - 1TET C15 17 1.463 1.978 2.307 - 1TET C16 18 1.600 1.994 2.325 - 1TET C17 19 1.690 1.980 2.216 - 1TET C18 20 1.626 1.954 2.090 - 1TET C19 21 1.841 1.985 2.227 - 1TET N1 22 1.910 2.018 2.103 - 1TET C20 23 1.876 1.839 2.274 - 1TET C21 24 1.156 2.141 1.950 - 1TET C22 25 1.108 2.263 2.001 - 1TET H1 26 1.402 2.429 2.058 - 1TET H2 27 1.491 2.218 1.967 - 1TET H3 28 1.539 1.723 1.927 - 1TET H4 29 1.257 1.551 1.643 - 1TET H5 30 1.388 1.450 1.602 - 1TET H6 31 1.360 1.608 1.521 - 1TET H7 32 1.267 1.810 1.606 - 1TET H8 33 1.217 2.023 1.717 - 1TET H9 34 1.306 1.941 2.164 - 1TET H10 35 1.398 1.985 2.393 - 1TET H11 36 1.638 2.008 2.426 - 1TET H12 37 1.681 1.937 1.997 - 1TET H13 38 1.866 2.065 2.297 - 1TET H14 39 1.910 1.950 2.027 - 1TET H15 40 1.839 1.776 2.193 - 1TET H16 41 1.831 1.815 2.370 - 1TET H17 42 1.985 1.825 2.283 - 1TET H18 43 1.090 2.063 1.916 - 1TET H19 44 1.002 2.287 1.997 - 2TET C23 45 1.967 2.141 2.076 - 2TET O3 46 1.973 2.230 2.161 - 2TET C24 47 2.030 2.155 1.938 - 2TET C25 48 2.076 2.281 1.888 - 2TET C26 49 2.136 2.298 1.763 - 2TET C27 50 2.174 2.187 1.692 - 2TET C28 51 2.232 2.201 1.563 - 2TET C29 52 2.364 2.158 1.531 - 2TET C30 53 2.411 2.180 1.398 - 2TET C31 54 2.333 2.238 1.301 - 2TET O4 55 2.394 2.252 1.182 - 2TET C32 56 2.303 2.238 1.071 - 2TET C33 57 2.206 2.282 1.338 - 2TET C34 58 2.154 2.257 1.465 - 2TET C35 59 2.449 2.100 1.633 - 2TET C36 60 2.505 1.977 1.603 - 2TET C37 61 2.599 1.911 1.684 - 2TET C38 62 2.640 1.967 1.805 - 2TET C39 63 2.584 2.089 1.838 - 2TET C40 64 2.496 2.156 1.751 - 2TET C41 65 2.627 2.157 1.963 - 2TET N2 66 2.517 2.242 2.006 - 2TET C42 67 2.751 2.242 1.929 - 2TET C43 68 2.141 2.056 1.744 - 2TET C44 69 2.062 2.045 1.862 - 2TET H20 70 2.061 2.373 1.942 - 2TET H21 71 2.157 2.397 1.726 - 2TET H22 72 2.516 2.159 1.379 - 2TET H23 73 2.355 2.237 0.976 - 2TET H24 74 2.230 2.319 1.069 - 2TET H25 75 2.253 2.141 1.069 - 2TET H26 76 2.142 2.323 1.261 - 2TET H27 77 2.053 2.291 1.485 - 2TET H28 78 2.485 1.932 1.506 - 2TET H29 79 2.644 1.815 1.658 - 2TET H30 80 2.714 1.907 1.857 - 2TET H31 81 2.460 2.257 1.769 - 2TET H32 82 2.649 2.082 2.040 - 2TET H33 83 2.468 2.301 1.939 - 2TET H34 84 2.836 2.176 1.903 - 2TET H35 85 2.782 2.308 2.011 - 2TET H36 86 2.727 2.313 1.850 - 2TET H37 87 2.174 1.968 1.688 - 2TET H38 88 2.024 1.944 1.875 - 3TET C45 89 2.490 2.273 2.139 - 3TET O5 90 2.557 2.221 2.225 - 3TET C46 91 2.398 2.383 2.176 - 3TET C47 92 2.312 2.430 2.083 - 3TET C48 93 2.222 2.535 2.117 - 3TET C49 94 2.228 2.603 2.240 - 3TET C50 95 2.140 2.716 2.264 - 3TET C51 96 2.064 2.737 2.386 - 3TET C52 97 1.988 2.856 2.405 - 3TET C53 98 1.976 2.952 2.308 - 3TET O6 99 1.902 3.064 2.325 - 3TET C54 100 1.771 3.052 2.393 - 3TET C55 101 2.051 2.935 2.188 - 3TET C56 102 2.131 2.821 2.170 - 3TET C57 103 2.064 2.637 2.503 - 3TET C58 104 2.088 2.671 2.640 - 3TET C59 105 2.093 2.581 2.736 - 3TET C60 106 2.044 2.453 2.712 - 3TET C61 107 2.000 2.414 2.582 - 3TET C62 108 2.010 2.509 2.477 - 3TET C63 109 1.954 2.274 2.550 - 3TET N3 110 2.046 2.208 2.468 - 3TET C64 111 1.826 2.279 2.465 - 3TET C65 112 2.332 2.565 2.326 - 3TET C66 113 2.406 2.449 2.303 - 3TET H39 114 2.304 2.382 1.986 - 3TET H40 115 2.157 2.552 2.033 - 3TET H41 116 1.936 2.861 2.500 - 3TET H42 117 1.750 2.946 2.410 - 3TET H43 118 1.693 3.102 2.336 - 3TET H44 119 1.768 3.092 2.495 - 3TET H45 120 2.042 3.013 2.113 - 3TET H46 121 2.189 2.807 2.078 - 3TET H47 122 2.111 2.776 2.653 - 3TET H48 123 2.116 2.607 2.839 - 3TET H49 124 2.052 2.380 2.792 - 3TET H50 125 1.981 2.476 2.377 - 3TET H51 126 1.944 2.215 2.642 - 3TET H52 127 2.057 2.244 2.373 - 3TET H53 128 1.774 2.183 2.473 - 3TET H54 129 1.842 2.298 2.359 - 3TET H55 130 1.763 2.358 2.509 - 3TET H56 131 2.340 2.625 2.416 - 3TET H57 132 2.478 2.417 2.377 - 4TET C67 133 2.120 2.096 2.500 - 4TET O7 134 2.101 2.039 2.610 - 4TET C68 135 2.197 2.023 2.398 - 4TET C69 136 2.238 2.094 2.281 - 4TET C70 137 2.303 2.023 2.186 - 4TET C71 138 2.335 1.885 2.199 - 4TET C72 139 2.395 1.822 2.087 - 4TET C73 140 2.522 1.761 2.097 - 4TET C74 141 2.575 1.693 1.985 - 4TET C75 142 2.501 1.679 1.870 - 4TET O8 143 2.558 1.608 1.768 - 4TET C76 144 2.481 1.552 1.662 - 4TET C77 145 2.385 1.745 1.853 - 4TET C78 146 2.331 1.817 1.958 - 4TET C79 147 2.597 1.760 2.222 - 4TET C80 148 2.631 1.636 2.274 - 4TET C81 149 2.703 1.627 2.393 - 4TET C82 150 2.749 1.738 2.456 - 4TET C83 151 2.715 1.866 2.398 - 4TET C84 152 2.627 1.876 2.292 - 4TET C85 153 2.766 1.996 2.463 - 4TET N4 154 2.663 2.100 2.473 - 4TET C86 155 2.877 2.068 2.389 - 4TET C87 156 2.307 1.823 2.318 - 4TET C88 157 2.242 1.891 2.415 - 4TET H58 158 2.209 2.199 2.275 - 4TET H59 159 2.333 2.070 2.093 - 4TET H60 160 2.671 1.642 1.987 - 4TET H61 161 2.387 1.507 1.696 - 4TET H62 162 2.540 1.476 1.610 - 4TET H63 163 2.460 1.636 1.596 - 4TET H64 164 2.327 1.742 1.761 - 4TET H65 165 2.235 1.867 1.947 - 4TET H66 166 2.614 1.544 2.219 - 4TET H67 167 2.748 1.536 2.433 - 4TET H68 168 2.797 1.724 2.552 - 4TET H69 169 2.604 1.973 2.251 - 4TET H70 170 2.804 1.969 2.562 - 4TET H71 171 2.653 2.165 2.396 - 4TET H72 172 2.857 2.106 2.289 - 4TET H73 173 2.954 1.993 2.370 - 4TET H74 174 2.922 2.142 2.456 - 4TET H75 175 2.343 1.722 2.335 - 4TET H76 176 2.206 1.843 2.508 - 5CAP C89 177 1.199 2.715 2.182 - 5CAP O9 178 1.242 2.586 2.140 - 5CAP H77 179 1.200 2.791 2.103 - 5CAP H78 180 1.255 2.742 2.271 - 5CAP H79 181 1.095 2.719 2.218 - 6CAP C90 182 2.370 2.204 2.748 - 6CAP C91 183 2.475 2.305 2.710 - 6CAP C92 184 2.549 2.334 2.844 - 6CAP C93 185 2.408 2.441 2.671 - 6CAP O10 186 2.554 2.264 2.595 - 6CAP C94 187 2.613 2.142 2.592 - 6CAP O11 188 2.611 2.064 2.684 - 6CAP H80 189 2.352 2.137 2.662 - 6CAP H81 190 2.278 2.253 2.782 - 6CAP H82 191 2.399 2.144 2.834 - 6CAP H83 192 2.608 2.250 2.881 - 6CAP H84 193 2.470 2.365 2.913 - 6CAP H85 194 2.621 2.417 2.842 - 6CAP H86 195 2.355 2.430 2.576 - 6CAP H87 196 2.336 2.480 2.743 - 6CAP H88 197 2.493 2.511 2.661 - 4.35250 4.35250 4.35250 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112000.0 - 197 - 1TET C1 1 1.953 2.465 1.857 - 1TET O1 2 2.031 2.379 1.821 - 1TET C2 3 1.813 2.448 1.844 - 1TET C3 4 1.767 2.368 1.737 - 1TET C4 5 1.629 2.341 1.729 - 1TET C5 6 1.541 2.398 1.822 - 1TET C6 7 1.401 2.363 1.821 - 1TET C7 8 1.326 2.336 1.939 - 1TET C8 9 1.184 2.326 1.926 - 1TET C9 10 1.123 2.336 1.801 - 1TET O2 11 0.990 2.349 1.811 - 1TET C10 12 0.917 2.403 1.699 - 1TET C11 13 1.201 2.357 1.684 - 1TET C12 14 1.335 2.368 1.698 - 1TET C13 15 1.386 2.312 2.071 - 1TET C14 16 1.336 2.374 2.183 - 1TET C15 17 1.388 2.349 2.308 - 1TET C16 18 1.491 2.253 2.329 - 1TET C17 19 1.543 2.185 2.218 - 1TET C18 20 1.491 2.215 2.091 - 1TET C19 21 1.657 2.090 2.239 - 1TET N1 22 1.736 2.065 2.120 - 1TET C20 23 1.592 1.956 2.271 - 1TET C21 24 1.588 2.490 1.917 - 1TET C22 25 1.725 2.514 1.928 - 1TET H1 26 1.830 2.322 1.661 - 1TET H2 27 1.589 2.269 1.658 - 1TET H3 28 1.120 2.308 2.012 - 1TET H4 29 0.817 2.435 1.730 - 1TET H5 30 0.899 2.328 1.623 - 1TET H6 31 0.965 2.491 1.655 - 1TET H7 32 1.148 2.364 1.590 - 1TET H8 33 1.384 2.400 1.606 - 1TET H9 34 1.269 2.458 2.162 - 1TET H10 35 1.351 2.406 2.393 - 1TET H11 36 1.536 2.237 2.427 - 1TET H12 37 1.531 2.162 2.005 - 1TET H13 38 1.715 2.118 2.327 - 1TET H14 39 1.688 2.073 2.031 - 1TET H15 40 1.526 1.919 2.193 - 1TET H16 41 1.532 1.967 2.361 - 1TET H17 42 1.664 1.877 2.295 - 1TET H18 43 1.523 2.535 1.991 - 1TET H19 44 1.753 2.579 2.010 - 2TET C23 45 1.864 2.019 2.119 - 2TET O3 46 1.917 1.985 2.227 - 2TET C24 47 1.930 1.993 1.989 - 2TET C25 48 1.891 2.071 1.879 - 2TET C26 49 1.950 2.057 1.757 - 2TET C27 50 2.048 1.959 1.731 - 2TET C28 51 2.111 1.941 1.599 - 2TET C29 52 2.251 1.959 1.572 - 2TET C30 53 2.300 1.939 1.439 - 2TET C31 54 2.216 1.905 1.335 - 2TET O4 55 2.284 1.894 1.221 - 2TET C32 56 2.225 1.813 1.115 - 2TET C33 57 2.078 1.890 1.356 - 2TET C34 58 2.026 1.905 1.487 - 2TET C35 59 2.357 1.993 1.670 - 2TET C36 60 2.478 1.917 1.683 - 2TET C37 61 2.580 1.955 1.766 - 2TET C38 62 2.562 2.071 1.843 - 2TET C39 63 2.444 2.150 1.837 - 2TET C40 64 2.347 2.110 1.745 - 2TET C41 65 2.432 2.282 1.911 - 2TET N2 66 2.308 2.296 1.990 - 2TET C42 67 2.443 2.402 1.813 - 2TET C43 68 2.091 1.882 1.842 - 2TET C44 69 2.036 1.902 1.968 - 2TET H20 70 1.820 2.151 1.894 - 2TET H21 71 1.945 2.123 1.671 - 2TET H22 72 2.406 1.952 1.425 - 2TET H23 73 2.124 1.843 1.085 - 2TET H24 74 2.221 1.710 1.152 - 2TET H25 75 2.286 1.815 1.023 - 2TET H26 76 2.022 1.851 1.272 - 2TET H27 77 1.918 1.899 1.491 - 2TET H28 78 2.484 1.830 1.617 - 2TET H29 79 2.673 1.899 1.771 - 2TET H30 80 2.640 2.092 1.914 - 2TET H31 81 2.262 2.174 1.726 - 2TET H32 82 2.521 2.292 1.975 - 2TET H33 83 2.223 2.301 1.935 - 2TET H34 84 2.384 2.392 1.722 - 2TET H35 85 2.550 2.405 1.786 - 2TET H36 86 2.429 2.502 1.857 - 2TET H37 87 2.172 1.811 1.828 - 2TET H38 88 2.071 1.840 2.049 - 3TET C45 89 2.303 2.300 2.129 - 3TET O5 90 2.411 2.283 2.190 - 3TET C46 91 2.181 2.333 2.206 - 3TET C47 92 2.048 2.319 2.153 - 3TET C48 93 1.931 2.358 2.219 - 3TET C49 94 1.945 2.411 2.346 - 3TET C50 95 1.827 2.468 2.411 - 3TET C51 96 1.796 2.428 2.545 - 3TET C52 97 1.679 2.488 2.609 - 3TET C53 98 1.600 2.582 2.548 - 3TET O6 99 1.490 2.632 2.612 - 3TET C54 100 1.423 2.561 2.716 - 3TET C55 101 1.634 2.616 2.412 - 3TET C56 102 1.739 2.558 2.345 - 3TET C57 103 1.886 2.347 2.626 - 3TET C58 104 1.918 2.381 2.760 - 3TET C59 105 1.995 2.300 2.843 - 3TET C60 106 2.036 2.176 2.792 - 3TET C61 107 2.005 2.133 2.662 - 3TET C62 108 1.929 2.220 2.582 - 3TET C63 109 2.053 1.995 2.620 - 3TET N3 110 2.151 2.012 2.515 - 3TET C64 111 1.934 1.911 2.562 - 3TET C65 112 2.075 2.426 2.401 - 3TET C66 113 2.188 2.391 2.332 - 3TET H39 114 2.035 2.276 2.054 - 3TET H40 115 1.836 2.345 2.169 - 3TET H41 116 1.665 2.453 2.710 - 3TET H42 117 1.397 2.463 2.675 - 3TET H43 118 1.340 2.617 2.760 - 3TET H44 119 1.494 2.541 2.797 - 3TET H45 120 1.574 2.696 2.370 - 3TET H46 121 1.764 2.587 2.244 - 3TET H47 122 1.892 2.478 2.801 - 3TET H48 123 2.011 2.333 2.945 - 3TET H49 124 2.101 2.108 2.849 - 3TET H50 125 1.899 2.181 2.485 - 3TET H51 126 2.096 1.944 2.707 - 3TET H52 127 2.123 2.034 2.420 - 3TET H53 128 1.972 1.822 2.510 - 3TET H54 129 1.877 1.962 2.483 - 3TET H55 130 1.869 1.896 2.649 - 3TET H56 131 2.097 2.467 2.499 - 3TET H57 132 2.285 2.415 2.375 - 4TET C67 133 2.285 1.968 2.528 - 4TET O7 134 2.328 1.948 2.647 - 4TET C68 135 2.372 1.936 2.411 - 4TET C69 136 2.328 1.945 2.278 - 4TET C70 137 2.406 1.904 2.171 - 4TET C71 138 2.539 1.855 2.192 - 4TET C72 139 2.616 1.804 2.079 - 4TET C73 140 2.757 1.821 2.057 - 4TET C74 141 2.821 1.753 1.960 - 4TET C75 142 2.756 1.663 1.871 - 4TET O8 143 2.833 1.615 1.774 - 4TET C76 144 2.776 1.520 1.688 - 4TET C77 145 2.617 1.644 1.889 - 4TET C78 146 2.553 1.714 1.998 - 4TET C79 147 2.839 1.916 2.134 - 4TET C80 148 2.973 1.886 2.164 - 4TET C81 149 3.041 1.967 2.253 - 4TET C82 150 2.985 2.092 2.293 - 4TET C83 151 2.863 2.134 2.240 - 4TET C84 152 2.791 2.039 2.170 - 4TET C85 153 2.806 2.272 2.273 - 4TET N4 154 2.674 2.278 2.342 - 4TET C86 155 2.798 2.348 2.136 - 4TET C87 156 2.586 1.851 2.323 - 4TET C88 157 2.507 1.893 2.433 - 4TET H58 158 2.227 1.972 2.248 - 4TET H59 159 2.368 1.906 2.069 - 4TET H60 160 2.924 1.779 1.938 - 4TET H61 161 2.723 1.574 1.609 - 4TET H62 162 2.708 1.451 1.738 - 4TET H63 163 2.853 1.454 1.646 - 4TET H64 164 2.565 1.577 1.821 - 4TET H65 165 2.447 1.692 2.007 - 4TET H66 166 3.022 1.796 2.128 - 4TET H67 167 3.142 1.939 2.281 - 4TET H68 168 3.041 2.149 2.368 - 4TET H69 169 2.691 2.066 2.138 - 4TET H70 170 2.875 2.329 2.336 - 4TET H71 171 2.590 2.289 2.285 - 4TET H72 172 2.899 2.380 2.111 - 4TET H73 173 2.727 2.429 2.152 - 4TET H74 174 2.752 2.285 2.058 - 4TET H75 175 2.683 1.804 2.339 - 4TET H76 176 2.545 1.872 2.533 - 5CAP C89 177 2.132 2.609 1.942 - 5CAP O9 178 1.992 2.585 1.911 - 5CAP H77 179 2.145 2.717 1.929 - 5CAP H78 180 2.202 2.565 1.870 - 5CAP H79 181 2.144 2.574 2.044 - 6CAP C90 182 2.557 2.211 2.751 - 6CAP C91 183 2.504 2.331 2.668 - 6CAP C92 184 2.576 2.464 2.707 - 6CAP C93 185 2.353 2.348 2.684 - 6CAP O10 186 2.529 2.307 2.525 - 6CAP C94 187 2.653 2.290 2.475 - 6CAP O11 188 2.758 2.289 2.546 - 6CAP H80 189 2.521 2.118 2.704 - 6CAP H81 190 2.525 2.218 2.856 - 6CAP H82 191 2.666 2.201 2.754 - 6CAP H83 192 2.553 2.484 2.812 - 6CAP H84 193 2.538 2.552 2.654 - 6CAP H85 194 2.685 2.460 2.695 - 6CAP H86 195 2.327 2.364 2.789 - 6CAP H87 196 2.323 2.436 2.625 - 6CAP H88 197 2.297 2.260 2.653 - 4.35430 4.35430 4.35430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136000.0 - 197 - 1TET C1 1 1.927 2.393 1.692 - 1TET O1 2 2.021 2.415 1.768 - 1TET C2 3 1.787 2.381 1.736 - 1TET C3 4 1.687 2.320 1.655 - 1TET C4 5 1.552 2.313 1.692 - 1TET C5 6 1.510 2.369 1.812 - 1TET C6 7 1.372 2.364 1.854 - 1TET C7 8 1.321 2.362 1.986 - 1TET C8 9 1.185 2.374 2.005 - 1TET C9 10 1.100 2.377 1.907 - 1TET O2 11 0.968 2.393 1.942 - 1TET C10 12 0.873 2.306 1.872 - 1TET C11 13 1.144 2.387 1.779 - 1TET C12 14 1.278 2.389 1.747 - 1TET C13 15 1.409 2.346 2.107 - 1TET C14 16 1.399 2.428 2.216 - 1TET C15 17 1.491 2.421 2.325 - 1TET C16 18 1.586 2.318 2.319 - 1TET C17 19 1.586 2.223 2.219 - 1TET C18 20 1.498 2.239 2.116 - 1TET C19 21 1.679 2.107 2.220 - 1TET N1 22 1.755 2.090 2.094 - 1TET C20 23 1.608 1.972 2.247 - 1TET C21 24 1.611 2.431 1.888 - 1TET C22 25 1.745 2.435 1.855 - 1TET H1 26 1.718 2.284 1.558 - 1TET H2 27 1.483 2.254 1.633 - 1TET H3 28 1.145 2.350 2.104 - 1TET H4 29 0.923 2.229 1.812 - 1TET H5 30 0.798 2.359 1.813 - 1TET H6 31 0.812 2.255 1.946 - 1TET H7 32 1.081 2.420 1.696 - 1TET H8 33 1.305 2.405 1.643 - 1TET H9 34 1.328 2.510 2.208 - 1TET H10 35 1.494 2.496 2.402 - 1TET H11 36 1.660 2.313 2.398 - 1TET H12 37 1.504 2.173 2.030 - 1TET H13 38 1.744 2.113 2.307 - 1TET H14 39 1.721 2.138 2.010 - 1TET H15 40 1.537 1.946 2.168 - 1TET H16 41 1.543 1.981 2.335 - 1TET H17 42 1.681 1.893 2.263 - 1TET H18 43 1.587 2.483 1.980 - 1TET H19 44 1.818 2.490 1.914 - 2TET C23 45 1.880 2.029 2.089 - 2TET O3 46 1.921 1.978 2.193 - 2TET C24 47 1.945 2.020 1.967 - 2TET C25 48 1.889 2.053 1.843 - 2TET C26 49 1.962 2.038 1.728 - 2TET C27 50 2.089 1.980 1.723 - 2TET C28 51 2.155 1.956 1.592 - 2TET C29 52 2.294 1.983 1.571 - 2TET C30 53 2.353 1.942 1.446 - 2TET C31 54 2.278 1.892 1.343 - 2TET O4 55 2.347 1.857 1.232 - 2TET C32 56 2.270 1.825 1.117 - 2TET C33 57 2.141 1.863 1.365 - 2TET C34 58 2.078 1.900 1.486 - 2TET C35 59 2.386 2.042 1.663 - 2TET C36 60 2.507 1.981 1.697 - 2TET C37 61 2.599 2.041 1.778 - 2TET C38 62 2.572 2.164 1.839 - 2TET C39 63 2.453 2.222 1.813 - 2TET C40 64 2.359 2.156 1.731 - 2TET C41 65 2.411 2.354 1.880 - 2TET N2 66 2.296 2.354 1.965 - 2TET C42 67 2.401 2.478 1.788 - 2TET C43 68 2.147 1.940 1.843 - 2TET C44 69 2.075 1.957 1.964 - 2TET H20 70 1.789 2.096 1.838 - 2TET H21 71 1.916 2.072 1.636 - 2TET H22 72 2.459 1.952 1.421 - 2TET H23 73 2.223 1.726 1.123 - 2TET H24 74 2.337 1.811 1.031 - 2TET H25 75 2.193 1.899 1.092 - 2TET H26 76 2.079 1.806 1.296 - 2TET H27 77 1.973 1.879 1.505 - 2TET H28 78 2.529 1.887 1.648 - 2TET H29 79 2.701 2.004 1.790 - 2TET H30 80 2.646 2.214 1.903 - 2TET H31 81 2.257 2.197 1.727 - 2TET H32 82 2.498 2.377 1.941 - 2TET H33 83 2.208 2.392 1.930 - 2TET H34 84 2.489 2.492 1.725 - 2TET H35 85 2.385 2.569 1.846 - 2TET H36 86 2.314 2.469 1.723 - 2TET H37 87 2.243 1.887 1.840 - 2TET H38 88 2.112 1.921 2.060 - 3TET C45 89 2.299 2.334 2.100 - 3TET O5 90 2.406 2.297 2.149 - 3TET C46 91 2.185 2.364 2.186 - 3TET C47 92 2.056 2.365 2.139 - 3TET C48 93 1.946 2.392 2.232 - 3TET C49 94 1.972 2.430 2.367 - 3TET C50 95 1.865 2.483 2.461 - 3TET C51 96 1.841 2.440 2.598 - 3TET C52 97 1.736 2.503 2.667 - 3TET C53 98 1.662 2.612 2.620 - 3TET O6 99 1.563 2.663 2.699 - 3TET C54 100 1.509 2.792 2.672 - 3TET C55 101 1.680 2.649 2.488 - 3TET C56 102 1.783 2.586 2.411 - 3TET C57 103 1.914 2.332 2.664 - 3TET C58 104 1.959 2.348 2.793 - 3TET C59 105 2.023 2.239 2.856 - 3TET C60 106 2.026 2.113 2.800 - 3TET C61 107 1.983 2.096 2.671 - 3TET C62 108 1.929 2.202 2.603 - 3TET C63 109 1.998 1.953 2.614 - 3TET N3 110 2.103 1.956 2.510 - 3TET C64 111 1.867 1.897 2.550 - 3TET C65 112 2.105 2.436 2.412 - 3TET C66 113 2.201 2.399 2.321 - 3TET H39 114 2.037 2.337 2.036 - 3TET H40 115 1.840 2.388 2.209 - 3TET H41 116 1.713 2.472 2.769 - 3TET H42 117 1.435 2.817 2.748 - 3TET H43 118 1.458 2.797 2.576 - 3TET H44 119 1.585 2.873 2.668 - 3TET H45 120 1.623 2.732 2.445 - 3TET H46 121 1.806 2.624 2.312 - 3TET H47 122 1.956 2.445 2.840 - 3TET H48 123 2.065 2.251 2.955 - 3TET H49 124 2.073 2.033 2.856 - 3TET H50 125 1.891 2.187 2.503 - 3TET H51 126 2.027 1.882 2.691 - 3TET H52 127 2.084 1.989 2.415 - 3TET H53 128 1.889 1.827 2.470 - 3TET H54 129 1.811 1.977 2.501 - 3TET H55 130 1.804 1.841 2.620 - 3TET H56 131 2.135 2.462 2.513 - 3TET H57 132 2.300 2.409 2.365 - 4TET C67 133 2.237 1.932 2.532 - 4TET O7 134 2.273 1.896 2.644 - 4TET C68 135 2.328 1.932 2.418 - 4TET C69 136 2.306 1.988 2.292 - 4TET C70 137 2.391 1.962 2.183 - 4TET C71 138 2.502 1.877 2.196 - 4TET C72 139 2.582 1.827 2.079 - 4TET C73 140 2.724 1.834 2.078 - 4TET C74 141 2.795 1.762 1.982 - 4TET C75 142 2.728 1.701 1.877 - 4TET O8 143 2.806 1.630 1.792 - 4TET C76 144 2.864 1.512 1.844 - 4TET C77 145 2.586 1.704 1.872 - 4TET C78 146 2.517 1.754 1.975 - 4TET C79 147 2.800 1.920 2.170 - 4TET C80 148 2.911 1.875 2.243 - 4TET C81 149 2.986 1.966 2.316 - 4TET C82 150 2.954 2.103 2.312 - 4TET C83 151 2.831 2.145 2.257 - 4TET C84 152 2.762 2.054 2.178 - 4TET C85 153 2.780 2.285 2.278 - 4TET N4 154 2.650 2.289 2.340 - 4TET C86 155 2.768 2.365 2.156 - 4TET C87 156 2.530 1.828 2.325 - 4TET C88 157 2.446 1.854 2.433 - 4TET H58 158 2.218 2.049 2.274 - 4TET H59 159 2.371 2.021 2.094 - 4TET H60 160 2.903 1.752 1.981 - 4TET H61 161 2.936 1.469 1.773 - 4TET H62 162 2.791 1.434 1.864 - 4TET H63 163 2.930 1.523 1.930 - 4TET H64 164 2.539 1.660 1.785 - 4TET H65 165 2.409 1.756 1.968 - 4TET H66 166 2.941 1.770 2.241 - 4TET H67 167 3.075 1.934 2.370 - 4TET H68 168 3.011 2.173 2.372 - 4TET H69 169 2.672 2.088 2.129 - 4TET H70 170 2.853 2.343 2.334 - 4TET H71 171 2.568 2.249 2.293 - 4TET H72 172 2.865 2.373 2.104 - 4TET H73 173 2.743 2.470 2.168 - 4TET H74 174 2.700 2.317 2.086 - 4TET H75 175 2.610 1.757 2.347 - 4TET H76 176 2.483 1.809 2.524 - 5CAP C89 177 2.080 2.322 1.519 - 5CAP O9 178 1.950 2.363 1.561 - 5CAP H77 179 2.153 2.395 1.553 - 5CAP H78 180 2.090 2.299 1.412 - 5CAP H79 181 2.097 2.226 1.571 - 6CAP C90 182 2.549 2.358 2.752 - 6CAP C91 183 2.497 2.241 2.668 - 6CAP C92 184 2.341 2.251 2.677 - 6CAP C93 185 2.542 2.108 2.721 - 6CAP O10 186 2.515 2.266 2.524 - 6CAP C94 187 2.640 2.280 2.476 - 6CAP O11 188 2.745 2.267 2.541 - 6CAP H80 189 2.554 2.452 2.696 - 6CAP H81 190 2.653 2.344 2.782 - 6CAP H82 191 2.493 2.357 2.846 - 6CAP H83 192 2.307 2.354 2.664 - 6CAP H84 193 2.304 2.217 2.775 - 6CAP H85 194 2.288 2.200 2.597 - 6CAP H86 195 2.535 2.109 2.830 - 6CAP H87 196 2.484 2.027 2.676 - 6CAP H88 197 2.647 2.098 2.696 - 4.35607 4.35607 4.35607 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138000.0 - 197 - 1TET C1 1 1.027 2.121 1.650 - 1TET O1 2 0.907 2.094 1.662 - 1TET C2 3 1.135 2.030 1.687 - 1TET C3 4 1.270 2.072 1.683 - 1TET C4 5 1.378 1.983 1.708 - 1TET C5 6 1.346 1.845 1.739 - 1TET C6 7 1.444 1.750 1.775 - 1TET C7 8 1.521 1.763 1.893 - 1TET C8 9 1.622 1.665 1.920 - 1TET C9 10 1.649 1.566 1.832 - 1TET O2 11 1.734 1.472 1.881 - 1TET C10 12 1.766 1.360 1.794 - 1TET C11 13 1.579 1.565 1.715 - 1TET C12 14 1.473 1.652 1.680 - 1TET C13 15 1.508 1.873 1.995 - 1TET C14 16 1.389 1.929 2.046 - 1TET C15 17 1.386 2.022 2.142 - 1TET C16 18 1.508 2.081 2.180 - 1TET C17 19 1.633 2.037 2.131 - 1TET C18 20 1.626 1.933 2.038 - 1TET C19 21 1.760 2.105 2.181 - 1TET N1 22 1.834 2.155 2.063 - 1TET C20 23 1.850 2.004 2.254 - 1TET C21 24 1.214 1.805 1.741 - 1TET C22 25 1.107 1.893 1.714 - 1TET H1 26 1.298 2.174 1.660 - 1TET H2 27 1.481 2.012 1.726 - 1TET H3 28 1.666 1.646 2.017 - 1TET H4 29 1.814 1.399 1.703 - 1TET H5 30 1.674 1.307 1.769 - 1TET H6 31 1.836 1.288 1.839 - 1TET H7 32 1.594 1.490 1.638 - 1TET H8 33 1.413 1.647 1.590 - 1TET H9 34 1.299 1.889 2.001 - 1TET H10 35 1.292 2.049 2.189 - 1TET H11 36 1.512 2.159 2.254 - 1TET H12 37 1.719 1.887 2.007 - 1TET H13 38 1.744 2.196 2.238 - 1TET H14 39 1.821 2.114 1.971 - 1TET H15 40 1.919 1.956 2.183 - 1TET H16 41 1.796 1.927 2.309 - 1TET H17 42 1.918 2.053 2.324 - 1TET H18 43 1.193 1.702 1.765 - 1TET H19 44 1.006 1.854 1.721 - 2TET C23 45 1.931 2.252 2.080 - 2TET O3 46 1.958 2.290 2.194 - 2TET C24 47 2.015 2.285 1.968 - 2TET C25 48 2.072 2.411 1.948 - 2TET C26 49 2.135 2.449 1.828 - 2TET C27 50 2.160 2.347 1.729 - 2TET C28 51 2.236 2.388 1.607 - 2TET C29 52 2.361 2.324 1.571 - 2TET C30 53 2.428 2.353 1.450 - 2TET C31 54 2.383 2.456 1.375 - 2TET O4 55 2.453 2.500 1.262 - 2TET C32 56 2.466 2.396 1.171 - 2TET C33 57 2.267 2.528 1.414 - 2TET C34 58 2.189 2.489 1.521 - 2TET C35 59 2.423 2.222 1.654 - 2TET C36 60 2.415 2.088 1.622 - 2TET C37 61 2.463 1.995 1.709 - 2TET C38 62 2.515 2.038 1.830 - 2TET C39 63 2.522 2.170 1.876 - 2TET C40 64 2.474 2.262 1.778 - 2TET C41 65 2.598 2.203 2.000 - 2TET N2 66 2.523 2.310 2.063 - 2TET C42 67 2.738 2.240 1.965 - 2TET C43 68 2.114 2.216 1.756 - 2TET C44 69 2.044 2.186 1.874 - 2TET H20 70 2.060 2.481 2.030 - 2TET H21 71 2.172 2.548 1.799 - 2TET H22 72 2.518 2.304 1.414 - 2TET H23 73 2.526 2.435 1.089 - 2TET H24 74 2.372 2.364 1.126 - 2TET H25 75 2.517 2.308 1.214 - 2TET H26 76 2.233 2.602 1.342 - 2TET H27 77 2.096 2.543 1.535 - 2TET H28 78 2.364 2.053 1.533 - 2TET H29 79 2.457 1.888 1.692 - 2TET H30 80 2.561 1.959 1.888 - 2TET H31 81 2.488 2.367 1.800 - 2TET H32 82 2.605 2.116 2.064 - 2TET H33 83 2.459 2.362 2.003 - 2TET H34 84 2.795 2.156 1.925 - 2TET H35 85 2.787 2.280 2.054 - 2TET H36 86 2.750 2.323 1.893 - 2TET H37 87 2.138 2.146 1.676 - 2TET H38 88 2.019 2.082 1.892 - 3TET C45 89 2.533 2.340 2.194 - 3TET O5 90 2.595 2.273 2.273 - 3TET C46 91 2.439 2.446 2.243 - 3TET C47 92 2.361 2.531 2.162 - 3TET C48 93 2.275 2.630 2.209 - 3TET C49 94 2.270 2.661 2.345 - 3TET C50 95 2.198 2.782 2.391 - 3TET C51 96 2.121 2.786 2.512 - 3TET C52 97 2.061 2.910 2.554 - 3TET C53 98 2.065 3.025 2.472 - 3TET O6 99 2.003 3.141 2.500 - 3TET C54 100 1.925 3.145 2.623 - 3TET C55 101 2.150 3.019 2.359 - 3TET C56 102 2.217 2.903 2.316 - 3TET C57 103 2.097 2.669 2.596 - 3TET C58 104 2.117 2.685 2.734 - 3TET C59 105 2.081 2.578 2.823 - 3TET C60 106 2.028 2.461 2.767 - 3TET C61 107 2.001 2.452 2.632 - 3TET C62 108 2.039 2.549 2.546 - 3TET C63 109 1.929 2.332 2.581 - 3TET N3 110 2.011 2.252 2.490 - 3TET C64 111 1.806 2.372 2.496 - 3TET C65 112 2.343 2.575 2.427 - 3TET C66 113 2.415 2.463 2.381 - 3TET H39 114 2.367 2.519 2.054 - 3TET H40 115 2.224 2.695 2.139 - 3TET H41 116 1.998 2.913 2.642 - 3TET H42 117 1.871 3.239 2.622 - 3TET H43 118 1.993 3.137 2.709 - 3TET H44 119 1.849 3.066 2.626 - 3TET H45 120 2.154 3.104 2.290 - 3TET H46 121 2.269 2.919 2.223 - 3TET H47 122 2.167 2.770 2.778 - 3TET H48 123 2.090 2.581 2.932 - 3TET H49 124 1.988 2.381 2.828 - 3TET H50 125 2.016 2.547 2.441 - 3TET H51 126 1.899 2.269 2.666 - 3TET H52 127 2.018 2.279 2.392 - 3TET H53 128 1.832 2.399 2.393 - 3TET H54 129 1.740 2.437 2.554 - 3TET H55 130 1.736 2.290 2.479 - 3TET H56 131 2.343 2.588 2.534 - 3TET H57 132 2.463 2.393 2.449 - 4TET C67 133 2.088 2.145 2.533 - 4TET O7 134 2.066 2.104 2.645 - 4TET C68 135 2.163 2.075 2.427 - 4TET C69 136 2.216 2.143 2.317 - 4TET C70 137 2.283 2.075 2.217 - 4TET C71 138 2.282 1.935 2.228 - 4TET C72 139 2.321 1.857 2.114 - 4TET C73 140 2.433 1.759 2.112 - 4TET C74 141 2.450 1.679 2.002 - 4TET C75 142 2.372 1.697 1.886 - 4TET O8 143 2.389 1.613 1.780 - 4TET C76 144 2.288 1.617 1.678 - 4TET C77 145 2.273 1.799 1.883 - 4TET C78 146 2.245 1.879 1.995 - 4TET C79 147 2.527 1.743 2.224 - 4TET C80 148 2.561 1.618 2.271 - 4TET C81 149 2.658 1.606 2.369 - 4TET C82 150 2.712 1.728 2.420 - 4TET C83 151 2.681 1.854 2.370 - 4TET C84 152 2.587 1.861 2.274 - 4TET C85 153 2.744 1.975 2.431 - 4TET N4 154 2.642 2.070 2.476 - 4TET C86 155 2.831 2.040 2.322 - 4TET C87 156 2.245 1.869 2.347 - 4TET C88 157 2.177 1.934 2.443 - 4TET H58 158 2.208 2.250 2.300 - 4TET H59 159 2.326 2.110 2.123 - 4TET H60 160 2.523 1.598 1.999 - 4TET H61 161 2.304 1.531 1.613 - 4TET H62 162 2.311 1.711 1.628 - 4TET H63 163 2.187 1.614 1.719 - 4TET H64 164 2.203 1.806 1.801 - 4TET H65 165 2.161 1.946 2.006 - 4TET H66 166 2.506 1.532 2.232 - 4TET H67 167 2.687 1.510 2.409 - 4TET H68 168 2.795 1.721 2.489 - 4TET H69 169 2.566 1.953 2.219 - 4TET H70 170 2.809 1.948 2.515 - 4TET H71 171 2.594 2.130 2.409 - 4TET H72 172 2.915 1.973 2.305 - 4TET H73 173 2.870 2.133 2.366 - 4TET H74 174 2.778 2.066 2.230 - 4TET H75 175 2.246 1.761 2.358 - 4TET H76 176 2.130 1.889 2.531 - 5CAP C89 177 0.977 2.338 1.551 - 5CAP O9 178 1.072 2.234 1.581 - 5CAP H77 179 1.021 2.415 1.488 - 5CAP H78 180 0.947 2.383 1.646 - 5CAP H79 181 0.894 2.306 1.488 - 6CAP C90 182 2.590 2.249 2.861 - 6CAP C91 183 2.470 2.217 2.770 - 6CAP C92 184 2.380 2.349 2.765 - 6CAP C93 185 2.388 2.099 2.838 - 6CAP O10 186 2.501 2.188 2.637 - 6CAP C94 187 2.600 2.090 2.608 - 6CAP O11 188 2.643 2.013 2.690 - 6CAP H80 189 2.635 2.157 2.901 - 6CAP H81 190 2.560 2.312 2.945 - 6CAP H82 191 2.659 2.308 2.799 - 6CAP H83 192 2.434 2.428 2.713 - 6CAP H84 193 2.353 2.379 2.867 - 6CAP H85 194 2.294 2.320 2.704 - 6CAP H86 195 2.362 2.122 2.942 - 6CAP H87 196 2.293 2.088 2.786 - 6CAP H88 197 2.437 2.002 2.827 - 4.34919 4.34919 4.34919 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150000.0 - 197 - 1TET C1 1 1.971 2.361 1.702 - 1TET O1 2 2.065 2.360 1.780 - 1TET C2 3 1.831 2.365 1.762 - 1TET C3 4 1.725 2.316 1.682 - 1TET C4 5 1.599 2.319 1.730 - 1TET C5 6 1.568 2.378 1.856 - 1TET C6 7 1.432 2.411 1.890 - 1TET C7 8 1.372 2.403 2.014 - 1TET C8 9 1.241 2.454 2.022 - 1TET C9 10 1.171 2.511 1.915 - 1TET O2 11 1.045 2.555 1.928 - 1TET C10 12 0.951 2.479 2.004 - 1TET C11 13 1.232 2.510 1.794 - 1TET C12 14 1.360 2.460 1.779 - 1TET C13 15 1.435 2.344 2.137 - 1TET C14 16 1.419 2.395 2.268 - 1TET C15 17 1.470 2.333 2.384 - 1TET C16 18 1.533 2.209 2.370 - 1TET C17 19 1.560 2.161 2.238 - 1TET C18 20 1.507 2.223 2.126 - 1TET C19 21 1.648 2.036 2.213 - 1TET N1 22 1.746 2.062 2.111 - 1TET C20 23 1.562 1.921 2.173 - 1TET C21 24 1.676 2.426 1.936 - 1TET C22 25 1.807 2.423 1.891 - 1TET H1 26 1.754 2.269 1.588 - 1TET H2 27 1.522 2.280 1.665 - 1TET H3 28 1.201 2.453 2.124 - 1TET H4 29 0.974 2.485 2.110 - 1TET H5 30 0.957 2.376 1.971 - 1TET H6 31 0.848 2.517 1.995 - 1TET H7 32 1.176 2.546 1.709 - 1TET H8 33 1.397 2.466 1.677 - 1TET H9 34 1.368 2.491 2.273 - 1TET H10 35 1.454 2.372 2.484 - 1TET H11 36 1.572 2.158 2.457 - 1TET H12 37 1.527 2.182 2.027 - 1TET H13 38 1.700 2.006 2.304 - 1TET H14 39 1.710 2.069 2.015 - 1TET H15 40 1.617 1.848 2.113 - 1TET H16 41 1.475 1.952 2.113 - 1TET H17 42 1.530 1.862 2.260 - 1TET H18 43 1.656 2.455 2.039 - 1TET H19 44 1.879 2.465 1.959 - 2TET C23 45 1.874 2.009 2.108 - 2TET O3 46 1.930 1.982 2.216 - 2TET C24 47 1.946 1.991 1.979 - 2TET C25 48 1.897 2.053 1.860 - 2TET C26 49 1.960 2.033 1.739 - 2TET C27 50 2.073 1.949 1.727 - 2TET C28 51 2.132 1.935 1.592 - 2TET C29 52 2.270 1.949 1.552 - 2TET C30 53 2.301 1.929 1.415 - 2TET C31 54 2.207 1.896 1.319 - 2TET O4 55 2.242 1.873 1.191 - 2TET C32 56 2.319 1.976 1.137 - 2TET C33 57 2.076 1.875 1.363 - 2TET C34 58 2.043 1.886 1.496 - 2TET C35 59 2.373 1.993 1.643 - 2TET C36 60 2.501 1.926 1.651 - 2TET C37 61 2.598 1.976 1.737 - 2TET C38 62 2.571 2.085 1.819 - 2TET C39 63 2.448 2.155 1.811 - 2TET C40 64 2.349 2.102 1.719 - 2TET C41 65 2.419 2.279 1.898 - 2TET N2 66 2.297 2.256 1.978 - 2TET C42 67 2.413 2.406 1.820 - 2TET C43 68 2.127 1.893 1.845 - 2TET C44 69 2.062 1.911 1.968 - 2TET H20 70 1.815 2.122 1.861 - 2TET H21 71 1.909 2.083 1.657 - 2TET H22 72 2.407 1.936 1.388 - 2TET H23 73 2.274 2.071 1.166 - 2TET H24 74 2.327 1.965 1.029 - 2TET H25 75 2.416 1.966 1.187 - 2TET H26 76 2.009 1.838 1.286 - 2TET H27 77 1.940 1.875 1.525 - 2TET H28 78 2.524 1.844 1.583 - 2TET H29 79 2.700 1.939 1.737 - 2TET H30 80 2.643 2.124 1.891 - 2TET H31 81 2.256 2.157 1.710 - 2TET H32 82 2.503 2.294 1.966 - 2TET H33 83 2.212 2.284 1.930 - 2TET H34 84 2.396 2.487 1.892 - 2TET H35 85 2.332 2.409 1.746 - 2TET H36 86 2.507 2.412 1.764 - 2TET H37 87 2.214 1.826 1.836 - 2TET H38 88 2.112 1.877 2.058 - 3TET C45 89 2.301 2.256 2.118 - 3TET O5 90 2.411 2.235 2.175 - 3TET C46 91 2.177 2.286 2.190 - 3TET C47 92 2.047 2.294 2.132 - 3TET C48 93 1.940 2.344 2.205 - 3TET C49 94 1.956 2.383 2.342 - 3TET C50 95 1.843 2.440 2.421 - 3TET C51 96 1.827 2.420 2.560 - 3TET C52 97 1.727 2.490 2.621 - 3TET C53 98 1.641 2.577 2.556 - 3TET O6 99 1.532 2.624 2.627 - 3TET C54 100 1.455 2.737 2.570 - 3TET C55 101 1.662 2.594 2.418 - 3TET C56 102 1.759 2.529 2.348 - 3TET C57 103 1.888 2.317 2.636 - 3TET C58 104 1.937 2.354 2.763 - 3TET C59 105 2.007 2.259 2.847 - 3TET C60 106 2.030 2.132 2.796 - 3TET C61 107 1.979 2.094 2.668 - 3TET C62 108 1.911 2.187 2.594 - 3TET C63 109 1.989 1.951 2.624 - 3TET N3 110 2.086 1.918 2.514 - 3TET C64 111 1.852 1.895 2.582 - 3TET C65 112 2.086 2.379 2.394 - 3TET C66 113 2.189 2.334 2.319 - 3TET H39 114 2.024 2.260 2.031 - 3TET H40 115 1.837 2.337 2.170 - 3TET H41 116 1.701 2.481 2.726 - 3TET H42 117 1.521 2.820 2.544 - 3TET H43 118 1.379 2.765 2.643 - 3TET H44 119 1.407 2.699 2.479 - 3TET H45 120 1.592 2.661 2.369 - 3TET H46 121 1.763 2.553 2.242 - 3TET H47 122 1.927 2.455 2.802 - 3TET H48 123 2.041 2.296 2.943 - 3TET H49 124 2.078 2.059 2.860 - 3TET H50 125 1.885 2.164 2.491 - 3TET H51 126 2.011 1.897 2.716 - 3TET H52 127 2.045 1.928 2.420 - 3TET H53 128 1.819 1.938 2.487 - 3TET H54 129 1.779 1.918 2.660 - 3TET H55 130 1.858 1.787 2.563 - 3TET H56 131 2.100 2.409 2.498 - 3TET H57 132 2.286 2.324 2.368 - 4TET C67 133 2.225 1.907 2.538 - 4TET O7 134 2.250 1.883 2.655 - 4TET C68 135 2.326 1.904 2.432 - 4TET C69 136 2.291 1.914 2.293 - 4TET C70 137 2.388 1.890 2.199 - 4TET C71 138 2.519 1.852 2.226 - 4TET C72 139 2.614 1.809 2.115 - 4TET C73 140 2.746 1.852 2.106 - 4TET C74 141 2.824 1.794 2.002 - 4TET C75 142 2.771 1.698 1.908 - 4TET O8 143 2.864 1.643 1.816 - 4TET C76 144 2.826 1.521 1.756 - 4TET C77 145 2.638 1.657 1.922 - 4TET C78 146 2.563 1.711 2.024 - 4TET C79 147 2.809 1.966 2.177 - 4TET C80 148 2.939 1.954 2.226 - 4TET C81 149 3.007 2.053 2.293 - 4TET C82 150 2.940 2.177 2.309 - 4TET C83 151 2.820 2.205 2.248 - 4TET C84 152 2.755 2.096 2.187 - 4TET C85 153 2.765 2.338 2.266 - 4TET N4 154 2.635 2.333 2.331 - 4TET C86 155 2.756 2.407 2.134 - 4TET C87 156 2.557 1.860 2.361 - 4TET C88 157 2.461 1.886 2.459 - 4TET H58 158 2.187 1.937 2.271 - 4TET H59 159 2.361 1.898 2.095 - 4TET H60 160 2.924 1.833 1.988 - 4TET H61 161 2.787 1.444 1.824 - 4TET H62 162 2.913 1.477 1.705 - 4TET H63 163 2.751 1.552 1.682 - 4TET H64 164 2.583 1.583 1.863 - 4TET H65 165 2.463 1.674 2.042 - 4TET H66 166 2.990 1.860 2.212 - 4TET H67 167 3.110 2.036 2.321 - 4TET H68 168 2.996 2.260 2.348 - 4TET H69 169 2.657 2.113 2.144 - 4TET H70 170 2.832 2.400 2.327 - 4TET H71 171 2.566 2.266 2.296 - 4TET H72 172 2.683 2.358 2.069 - 4TET H73 173 2.855 2.414 2.090 - 4TET H74 174 2.719 2.510 2.141 - 4TET H75 175 2.659 1.835 2.386 - 4TET H76 176 2.495 1.872 2.561 - 5CAP C89 177 2.103 2.315 1.519 - 5CAP O9 178 1.976 2.337 1.571 - 5CAP H77 179 2.135 2.214 1.546 - 5CAP H78 180 2.176 2.390 1.547 - 5CAP H79 181 2.099 2.323 1.409 - 6CAP C90 182 2.450 2.453 2.708 - 6CAP C91 183 2.463 2.308 2.651 - 6CAP C92 184 2.332 2.237 2.655 - 6CAP C93 185 2.574 2.235 2.737 - 6CAP O10 186 2.505 2.303 2.512 - 6CAP C94 187 2.614 2.363 2.462 - 6CAP O11 188 2.687 2.444 2.520 - 6CAP H80 189 2.443 2.448 2.817 - 6CAP H81 190 2.358 2.501 2.674 - 6CAP H82 191 2.536 2.515 2.685 - 6CAP H83 192 2.253 2.284 2.594 - 6CAP H84 193 2.287 2.241 2.754 - 6CAP H85 194 2.345 2.134 2.618 - 6CAP H86 195 2.544 2.236 2.843 - 6CAP H87 196 2.592 2.132 2.704 - 6CAP H88 197 2.673 2.281 2.727 - 4.35734 4.35734 4.35734 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178000.0 - 197 - 1TET C1 1 1.221 2.543 1.952 - 1TET O1 2 1.304 2.635 1.950 - 1TET C2 3 1.267 2.407 1.915 - 1TET C3 4 1.400 2.366 1.929 - 1TET C4 5 1.443 2.238 1.890 - 1TET C5 6 1.348 2.143 1.844 - 1TET C6 7 1.371 2.002 1.803 - 1TET C7 8 1.451 1.920 1.882 - 1TET C8 9 1.468 1.789 1.843 - 1TET C9 10 1.420 1.735 1.729 - 1TET O2 11 1.429 1.603 1.673 - 1TET C10 12 1.539 1.526 1.725 - 1TET C11 13 1.332 1.820 1.661 - 1TET C12 14 1.309 1.948 1.690 - 1TET C13 15 1.484 1.957 2.026 - 1TET C14 16 1.390 2.014 2.114 - 1TET C15 17 1.431 2.065 2.235 - 1TET C16 18 1.562 2.065 2.262 - 1TET C17 19 1.657 1.995 2.189 - 1TET C18 20 1.619 1.952 2.062 - 1TET C19 21 1.803 1.996 2.227 - 1TET N1 22 1.881 2.039 2.114 - 1TET C20 23 1.867 1.869 2.272 - 1TET C21 24 1.213 2.192 1.828 - 1TET C22 25 1.176 2.316 1.867 - 1TET H1 26 1.471 2.438 1.970 - 1TET H2 27 1.546 2.208 1.887 - 1TET H3 28 1.503 1.721 1.921 - 1TET H4 29 1.572 1.458 1.647 - 1TET H5 30 1.497 1.464 1.805 - 1TET H6 31 1.619 1.595 1.753 - 1TET H7 32 1.283 1.775 1.575 - 1TET H8 33 1.242 2.004 1.626 - 1TET H9 34 1.286 2.014 2.085 - 1TET H10 35 1.361 2.098 2.311 - 1TET H11 36 1.588 2.115 2.356 - 1TET H12 37 1.687 1.907 1.990 - 1TET H13 38 1.813 2.066 2.310 - 1TET H14 39 1.900 1.977 2.035 - 1TET H15 40 1.849 1.788 2.201 - 1TET H16 41 1.825 1.833 2.366 - 1TET H17 42 1.976 1.867 2.285 - 1TET H18 43 1.132 2.132 1.787 - 1TET H19 44 1.072 2.349 1.858 - 2TET C23 45 1.928 2.169 2.091 - 2TET O3 46 1.905 2.263 2.168 - 2TET C24 47 2.000 2.186 1.961 - 2TET C25 48 2.009 2.311 1.900 - 2TET C26 49 2.067 2.331 1.777 - 2TET C27 50 2.119 2.219 1.703 - 2TET C28 51 2.177 2.227 1.565 - 2TET C29 52 2.308 2.181 1.525 - 2TET C30 53 2.340 2.186 1.390 - 2TET C31 54 2.255 2.235 1.290 - 2TET O4 55 2.292 2.250 1.160 - 2TET C32 56 2.420 2.201 1.113 - 2TET C33 57 2.137 2.282 1.328 - 2TET C34 58 2.092 2.283 1.466 - 2TET C35 59 2.404 2.119 1.620 - 2TET C36 60 2.458 1.996 1.589 - 2TET C37 61 2.540 1.937 1.680 - 2TET C38 62 2.566 1.995 1.804 - 2TET C39 63 2.507 2.114 1.844 - 2TET C40 64 2.427 2.182 1.750 - 2TET C41 65 2.542 2.173 1.977 - 2TET N2 66 2.440 2.259 2.037 - 2TET C42 67 2.666 2.263 1.955 - 2TET C43 68 2.126 2.095 1.768 - 2TET C44 69 2.068 2.077 1.894 - 2TET H20 70 1.958 2.397 1.942 - 2TET H21 71 2.075 2.427 1.726 - 2TET H22 72 2.439 2.150 1.362 - 2TET H23 73 2.423 2.093 1.121 - 2TET H24 74 2.503 2.243 1.171 - 2TET H25 75 2.428 2.232 1.008 - 2TET H26 76 2.077 2.324 1.248 - 2TET H27 77 1.993 2.319 1.488 - 2TET H28 78 2.444 1.951 1.490 - 2TET H29 79 2.583 1.839 1.666 - 2TET H30 80 2.626 1.946 1.881 - 2TET H31 81 2.378 2.277 1.769 - 2TET H32 82 2.573 2.092 2.042 - 2TET H33 83 2.368 2.289 1.972 - 2TET H34 84 2.629 2.350 1.900 - 2TET H35 85 2.743 2.205 1.902 - 2TET H36 86 2.704 2.299 2.051 - 2TET H37 87 2.161 2.006 1.717 - 2TET H38 88 2.070 1.975 1.933 - 3TET C45 89 2.447 2.314 2.162 - 3TET O5 90 2.527 2.263 2.243 - 3TET C46 91 2.347 2.402 2.205 - 3TET C47 92 2.228 2.424 2.137 - 3TET C48 93 2.136 2.523 2.175 - 3TET C49 94 2.164 2.601 2.283 - 3TET C50 95 2.068 2.700 2.331 - 3TET C51 96 2.018 2.711 2.465 - 3TET C52 97 1.919 2.815 2.493 - 3TET C53 98 1.884 2.908 2.393 - 3TET O6 99 1.795 3.009 2.425 - 3TET C54 100 1.850 3.142 2.407 - 3TET C55 101 1.947 2.900 2.269 - 3TET C56 102 2.036 2.803 2.240 - 3TET C57 103 2.035 2.603 2.568 - 3TET C58 104 2.060 2.640 2.703 - 3TET C59 105 2.062 2.540 2.804 - 3TET C60 106 2.043 2.405 2.767 - 3TET C61 107 2.011 2.368 2.637 - 3TET C62 108 2.003 2.473 2.539 - 3TET C63 109 1.979 2.227 2.608 - 3TET N3 110 2.073 2.177 2.507 - 3TET C64 111 1.831 2.210 2.560 - 3TET C65 112 2.275 2.578 2.359 - 3TET C66 113 2.370 2.480 2.322 - 3TET H39 114 2.209 2.358 2.054 - 3TET H40 115 2.052 2.543 2.108 - 3TET H41 116 1.868 2.814 2.588 - 3TET H42 117 1.790 3.215 2.462 - 3TET H43 118 1.844 3.167 2.301 - 3TET H44 119 1.953 3.136 2.445 - 3TET H45 120 1.922 2.971 2.191 - 3TET H46 121 2.080 2.797 2.140 - 3TET H47 122 2.079 2.745 2.724 - 3TET H48 123 2.088 2.573 2.904 - 3TET H49 124 2.053 2.334 2.849 - 3TET H50 125 1.963 2.450 2.441 - 3TET H51 126 1.998 2.168 2.699 - 3TET H52 127 2.100 2.239 2.430 - 3TET H53 128 1.803 2.105 2.551 - 3TET H54 129 1.802 2.263 2.469 - 3TET H55 130 1.765 2.255 2.636 - 3TET H56 131 2.288 2.626 2.456 - 3TET H57 132 2.461 2.469 2.381 - 4TET C67 133 2.137 2.054 2.513 - 4TET O7 134 2.129 1.987 2.616 - 4TET C68 135 2.217 1.996 2.402 - 4TET C69 136 2.213 2.058 2.272 - 4TET C70 137 2.282 1.998 2.167 - 4TET C71 138 2.361 1.883 2.188 - 4TET C72 139 2.424 1.805 2.079 - 4TET C73 140 2.558 1.751 2.088 - 4TET C74 141 2.603 1.665 1.984 - 4TET C75 142 2.521 1.635 1.872 - 4TET O8 143 2.554 1.537 1.781 - 4TET C76 144 2.681 1.472 1.792 - 4TET C77 145 2.395 1.692 1.864 - 4TET C78 146 2.347 1.774 1.961 - 4TET C79 147 2.652 1.771 2.200 - 4TET C80 148 2.738 1.667 2.246 - 4TET C81 149 2.836 1.696 2.344 - 4TET C82 150 2.844 1.822 2.403 - 4TET C83 151 2.761 1.920 2.351 - 4TET C84 152 2.667 1.897 2.258 - 4TET C85 153 2.793 2.055 2.402 - 4TET N4 154 2.686 2.139 2.452 - 4TET C86 155 2.882 2.132 2.302 - 4TET C87 156 2.363 1.825 2.321 - 4TET C88 157 2.296 1.879 2.428 - 4TET H58 158 2.160 2.150 2.251 - 4TET H59 159 2.283 2.045 2.069 - 4TET H60 160 2.701 1.623 1.996 - 4TET H61 161 2.702 1.450 1.897 - 4TET H62 162 2.757 1.538 1.750 - 4TET H63 163 2.684 1.376 1.739 - 4TET H64 164 2.334 1.670 1.776 - 4TET H65 165 2.244 1.808 1.955 - 4TET H66 166 2.728 1.568 2.201 - 4TET H67 167 2.893 1.613 2.385 - 4TET H68 168 2.910 1.841 2.487 - 4TET H69 169 2.595 1.974 2.231 - 4TET H70 170 2.850 2.043 2.496 - 4TET H71 171 2.652 2.205 2.382 - 4TET H72 172 2.974 2.074 2.294 - 4TET H73 173 2.906 2.230 2.342 - 4TET H74 174 2.835 2.134 2.203 - 4TET H75 175 2.429 1.742 2.343 - 4TET H76 176 2.305 1.846 2.530 - 5CAP C89 177 1.051 2.690 2.017 - 5CAP O9 178 1.085 2.558 1.978 - 5CAP H77 179 1.066 2.760 1.935 - 5CAP H78 180 1.116 2.719 2.098 - 5CAP H79 181 0.951 2.698 2.062 - 6CAP C90 182 2.400 2.115 2.777 - 6CAP C91 183 2.460 2.243 2.716 - 6CAP C92 184 2.560 2.316 2.806 - 6CAP C93 185 2.346 2.342 2.680 - 6CAP O10 186 2.520 2.226 2.579 - 6CAP C94 187 2.630 2.141 2.575 - 6CAP O11 188 2.673 2.066 2.660 - 6CAP H80 189 2.411 2.031 2.707 - 6CAP H81 190 2.295 2.120 2.808 - 6CAP H82 191 2.456 2.089 2.867 - 6CAP H83 192 2.617 2.392 2.752 - 6CAP H84 193 2.636 2.251 2.850 - 6CAP H85 194 2.503 2.366 2.885 - 6CAP H86 195 2.288 2.306 2.595 - 6CAP H87 196 2.287 2.347 2.772 - 6CAP H88 197 2.382 2.445 2.663 - 4.35069 4.35069 4.35069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186000.0 - 197 - 1TET C1 1 1.974 2.489 1.828 - 1TET O1 2 2.046 2.402 1.774 - 1TET C2 3 1.831 2.466 1.827 - 1TET C3 4 1.775 2.372 1.747 - 1TET C4 5 1.645 2.330 1.764 - 1TET C5 6 1.560 2.400 1.848 - 1TET C6 7 1.415 2.359 1.850 - 1TET C7 8 1.352 2.323 1.973 - 1TET C8 9 1.212 2.294 1.970 - 1TET C9 10 1.136 2.292 1.846 - 1TET O2 11 1.001 2.252 1.851 - 1TET C10 12 0.926 2.255 1.728 - 1TET C11 13 1.206 2.321 1.732 - 1TET C12 14 1.344 2.350 1.733 - 1TET C13 15 1.424 2.306 2.097 - 1TET C14 16 1.386 2.383 2.207 - 1TET C15 17 1.454 2.375 2.327 - 1TET C16 18 1.559 2.286 2.340 - 1TET C17 19 1.598 2.191 2.235 - 1TET C18 20 1.529 2.209 2.115 - 1TET C19 21 1.693 2.077 2.261 - 1TET N1 22 1.771 2.059 2.141 - 1TET C20 23 1.630 1.940 2.304 - 1TET C21 24 1.617 2.490 1.928 - 1TET C22 25 1.750 2.523 1.920 - 1TET H1 26 1.833 2.330 1.665 - 1TET H2 27 1.611 2.247 1.703 - 1TET H3 28 1.156 2.267 2.059 - 1TET H4 29 0.820 2.237 1.749 - 1TET H5 30 0.955 2.189 1.646 - 1TET H6 31 0.930 2.356 1.688 - 1TET H7 32 1.167 2.318 1.631 - 1TET H8 33 1.395 2.375 1.641 - 1TET H9 34 1.308 2.456 2.191 - 1TET H10 35 1.420 2.430 2.413 - 1TET H11 36 1.606 2.293 2.437 - 1TET H12 37 1.557 2.141 2.036 - 1TET H13 38 1.762 2.113 2.338 - 1TET H14 39 1.716 2.073 2.056 - 1TET H15 40 1.707 1.871 2.340 - 1TET H16 41 1.580 1.887 2.223 - 1TET H17 42 1.557 1.953 2.385 - 1TET H18 43 1.560 2.537 2.009 - 1TET H19 44 1.789 2.598 1.988 - 2TET C23 45 1.902 2.018 2.130 - 2TET O3 46 1.958 1.987 2.233 - 2TET C24 47 1.953 1.994 1.994 - 2TET C25 48 1.904 2.057 1.879 - 2TET C26 49 1.958 2.041 1.751 - 2TET C27 50 2.061 1.952 1.732 - 2TET C28 51 2.104 1.921 1.587 - 2TET C29 52 2.244 1.928 1.553 - 2TET C30 53 2.279 1.895 1.422 - 2TET C31 54 2.182 1.855 1.331 - 2TET O4 55 2.236 1.837 1.203 - 2TET C32 56 2.145 1.850 1.087 - 2TET C33 57 2.045 1.861 1.361 - 2TET C34 58 2.008 1.894 1.492 - 2TET C35 59 2.356 1.972 1.637 - 2TET C36 60 2.482 1.901 1.636 - 2TET C37 61 2.587 1.954 1.711 - 2TET C38 62 2.572 2.064 1.796 - 2TET C39 63 2.448 2.132 1.796 - 2TET C40 64 2.341 2.090 1.717 - 2TET C41 65 2.440 2.260 1.882 - 2TET N2 66 2.325 2.258 1.977 - 2TET C42 67 2.441 2.382 1.793 - 2TET C43 68 2.117 1.886 1.841 - 2TET C44 69 2.067 1.907 1.973 - 2TET H20 70 1.820 2.125 1.881 - 2TET H21 71 1.909 2.105 1.678 - 2TET H22 72 2.383 1.891 1.386 - 2TET H23 73 2.099 1.950 1.074 - 2TET H24 74 2.063 1.780 1.097 - 2TET H25 75 2.195 1.815 0.996 - 2TET H26 76 1.965 1.842 1.291 - 2TET H27 77 1.904 1.875 1.518 - 2TET H28 78 2.501 1.810 1.579 - 2TET H29 79 2.686 1.908 1.702 - 2TET H30 80 2.655 2.098 1.856 - 2TET H31 81 2.248 2.146 1.714 - 2TET H32 82 2.532 2.261 1.940 - 2TET H33 83 2.230 2.255 1.940 - 2TET H34 84 2.351 2.400 1.732 - 2TET H35 85 2.520 2.377 1.717 - 2TET H36 86 2.459 2.471 1.854 - 2TET H37 87 2.204 1.821 1.830 - 2TET H38 88 2.112 1.859 2.058 - 3TET C45 89 2.331 2.304 2.109 - 3TET O5 90 2.445 2.301 2.158 - 3TET C46 91 2.206 2.335 2.187 - 3TET C47 92 2.081 2.321 2.141 - 3TET C48 93 1.960 2.367 2.207 - 3TET C49 94 1.973 2.427 2.330 - 3TET C50 95 1.853 2.480 2.401 - 3TET C51 96 1.836 2.461 2.538 - 3TET C52 97 1.729 2.525 2.597 - 3TET C53 98 1.643 2.614 2.528 - 3TET O6 99 1.536 2.682 2.578 - 3TET C54 100 1.558 2.750 2.700 - 3TET C55 101 1.662 2.629 2.397 - 3TET C56 102 1.772 2.566 2.328 - 3TET C57 103 1.900 2.361 2.622 - 3TET C58 104 1.913 2.384 2.760 - 3TET C59 105 1.955 2.283 2.846 - 3TET C60 106 1.976 2.158 2.797 - 3TET C61 107 1.968 2.122 2.658 - 3TET C62 108 1.925 2.231 2.571 - 3TET C63 109 2.003 1.985 2.612 - 3TET N3 110 2.105 1.993 2.511 - 3TET C64 111 1.886 1.916 2.545 - 3TET C65 112 2.097 2.431 2.388 - 3TET C66 113 2.211 2.394 2.316 - 3TET H39 114 2.077 2.276 2.042 - 3TET H40 115 1.859 2.350 2.170 - 3TET H41 116 1.687 2.508 2.696 - 3TET H42 117 1.513 2.849 2.692 - 3TET H43 118 1.665 2.763 2.719 - 3TET H44 119 1.512 2.702 2.788 - 3TET H45 120 1.600 2.706 2.351 - 3TET H46 121 1.793 2.584 2.224 - 3TET H47 122 1.899 2.486 2.794 - 3TET H48 123 1.980 2.303 2.950 - 3TET H49 124 2.003 2.079 2.867 - 3TET H50 125 1.901 2.217 2.466 - 3TET H51 126 2.041 1.929 2.697 - 3TET H52 127 2.071 2.013 2.417 - 3TET H53 128 1.843 1.975 2.464 - 3TET H54 129 1.807 1.896 2.619 - 3TET H55 130 1.920 1.825 2.494 - 3TET H56 131 2.102 2.469 2.490 - 3TET H57 132 2.313 2.401 2.351 - 4TET C67 133 2.233 1.952 2.523 - 4TET O7 134 2.270 1.914 2.636 - 4TET C68 135 2.318 1.922 2.404 - 4TET C69 136 2.282 1.964 2.272 - 4TET C70 137 2.365 1.933 2.168 - 4TET C71 138 2.484 1.862 2.179 - 4TET C72 139 2.564 1.817 2.062 - 4TET C73 140 2.704 1.835 2.062 - 4TET C74 141 2.780 1.773 1.964 - 4TET C75 142 2.714 1.701 1.867 - 4TET O8 143 2.774 1.636 1.760 - 4TET C76 144 2.921 1.643 1.744 - 4TET C77 145 2.582 1.672 1.874 - 4TET C78 146 2.499 1.737 1.964 - 4TET C79 147 2.773 1.914 2.161 - 4TET C80 148 2.886 1.863 2.225 - 4TET C81 149 2.971 1.939 2.301 - 4TET C82 150 2.935 2.076 2.323 - 4TET C83 151 2.816 2.134 2.270 - 4TET C84 152 2.733 2.050 2.193 - 4TET C85 153 2.790 2.285 2.289 - 4TET N4 154 2.655 2.318 2.340 - 4TET C86 155 2.796 2.350 2.152 - 4TET C87 156 2.519 1.819 2.315 - 4TET C88 157 2.433 1.847 2.418 - 4TET H58 158 2.187 2.017 2.264 - 4TET H59 159 2.349 1.971 2.067 - 4TET H60 160 2.888 1.780 1.965 - 4TET H61 161 2.970 1.610 1.836 - 4TET H62 162 2.946 1.748 1.730 - 4TET H63 163 2.951 1.578 1.661 - 4TET H64 164 2.534 1.618 1.793 - 4TET H65 165 2.390 1.730 1.957 - 4TET H66 166 2.916 1.758 2.220 - 4TET H67 167 3.058 1.898 2.352 - 4TET H68 168 2.998 2.141 2.384 - 4TET H69 169 2.639 2.084 2.153 - 4TET H70 170 2.867 2.325 2.357 - 4TET H71 171 2.576 2.290 2.282 - 4TET H72 172 2.724 2.305 2.084 - 4TET H73 173 2.896 2.344 2.110 - 4TET H74 174 2.775 2.457 2.158 - 4TET H75 175 2.606 1.757 2.334 - 4TET H76 176 2.471 1.816 2.514 - 5CAP C89 177 2.162 2.616 1.898 - 5CAP O9 178 2.025 2.608 1.887 - 5CAP H77 179 2.208 2.581 1.805 - 5CAP H78 180 2.198 2.552 1.980 - 5CAP H79 181 2.207 2.714 1.915 - 6CAP C90 182 2.317 2.292 2.668 - 6CAP C91 183 2.472 2.308 2.657 - 6CAP C92 184 2.538 2.184 2.710 - 6CAP C93 185 2.504 2.418 2.754 - 6CAP O10 186 2.498 2.324 2.516 - 6CAP C94 187 2.627 2.344 2.471 - 6CAP O11 188 2.724 2.359 2.546 - 6CAP H80 189 2.282 2.199 2.623 - 6CAP H81 190 2.272 2.370 2.606 - 6CAP H82 191 2.277 2.296 2.770 - 6CAP H83 192 2.542 2.105 2.634 - 6CAP H84 193 2.486 2.149 2.799 - 6CAP H85 194 2.642 2.207 2.733 - 6CAP H86 195 2.470 2.392 2.855 - 6CAP H87 196 2.612 2.434 2.758 - 6CAP H88 197 2.459 2.514 2.727 - 4.35970 4.35970 4.35970 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198000.0 - 197 - 1TET C1 1 1.104 2.226 1.600 - 1TET O1 2 0.983 2.211 1.597 - 1TET C2 3 1.187 2.107 1.635 - 1TET C3 4 1.322 2.126 1.662 - 1TET C4 5 1.405 2.023 1.695 - 1TET C5 6 1.350 1.889 1.696 - 1TET C6 7 1.443 1.781 1.736 - 1TET C7 8 1.507 1.773 1.861 - 1TET C8 9 1.598 1.667 1.880 - 1TET C9 10 1.626 1.573 1.784 - 1TET O2 11 1.727 1.488 1.810 - 1TET C10 12 1.730 1.369 1.729 - 1TET C11 13 1.544 1.573 1.662 - 1TET C12 14 1.456 1.678 1.641 - 1TET C13 15 1.489 1.871 1.974 - 1TET C14 16 1.362 1.916 2.019 - 1TET C15 17 1.352 2.008 2.120 - 1TET C16 18 1.465 2.073 2.173 - 1TET C17 19 1.589 2.033 2.130 - 1TET C18 20 1.601 1.933 2.033 - 1TET C19 21 1.707 2.090 2.208 - 1TET N1 22 1.802 2.131 2.110 - 1TET C20 23 1.767 1.987 2.302 - 1TET C21 24 1.213 1.869 1.679 - 1TET C22 25 1.135 1.978 1.650 - 1TET H1 26 1.356 2.229 1.655 - 1TET H2 27 1.506 2.053 1.723 - 1TET H3 28 1.653 1.659 1.972 - 1TET H4 29 1.632 1.321 1.734 - 1TET H5 30 1.806 1.303 1.772 - 1TET H6 31 1.758 1.391 1.627 - 1TET H7 32 1.558 1.501 1.581 - 1TET H8 33 1.399 1.686 1.548 - 1TET H9 34 1.276 1.876 1.967 - 1TET H10 35 1.253 2.044 2.147 - 1TET H11 36 1.449 2.157 2.241 - 1TET H12 37 1.703 1.914 2.003 - 1TET H13 38 1.677 2.176 2.269 - 1TET H14 39 1.794 2.107 2.011 - 1TET H15 40 1.848 2.033 2.360 - 1TET H16 41 1.811 1.902 2.250 - 1TET H17 42 1.693 1.948 2.372 - 1TET H18 43 1.178 1.768 1.690 - 1TET H19 44 1.028 1.960 1.637 - 2TET C23 45 1.902 2.220 2.130 - 2TET O3 46 1.916 2.267 2.237 - 2TET C24 47 1.981 2.256 2.015 - 2TET C25 48 2.017 2.386 1.994 - 2TET C26 49 2.086 2.420 1.873 - 2TET C27 50 2.122 2.333 1.778 - 2TET C28 51 2.180 2.371 1.645 - 2TET C29 52 2.286 2.307 1.581 - 2TET C30 53 2.318 2.329 1.453 - 2TET C31 54 2.261 2.429 1.381 - 2TET O4 55 2.303 2.446 1.249 - 2TET C32 56 2.271 2.569 1.190 - 2TET C33 57 2.159 2.503 1.443 - 2TET C34 58 2.114 2.475 1.573 - 2TET C35 59 2.374 2.213 1.657 - 2TET C36 60 2.405 2.085 1.610 - 2TET C37 61 2.482 1.997 1.688 - 2TET C38 62 2.536 2.035 1.815 - 2TET C39 63 2.514 2.166 1.861 - 2TET C40 64 2.431 2.250 1.783 - 2TET C41 65 2.581 2.209 1.988 - 2TET N2 66 2.496 2.293 2.065 - 2TET C42 67 2.724 2.274 1.969 - 2TET C43 68 2.103 2.194 1.813 - 2TET C44 69 2.034 2.161 1.927 - 2TET H20 70 1.993 2.466 2.063 - 2TET H21 71 2.103 2.527 1.860 - 2TET H22 72 2.406 2.282 1.409 - 2TET H23 73 2.340 2.569 1.105 - 2TET H24 74 2.291 2.657 1.252 - 2TET H25 75 2.170 2.572 1.149 - 2TET H26 76 2.113 2.582 1.385 - 2TET H27 77 2.031 2.530 1.616 - 2TET H28 78 2.375 2.052 1.511 - 2TET H29 79 2.493 1.894 1.658 - 2TET H30 80 2.598 1.968 1.875 - 2TET H31 81 2.422 2.353 1.819 - 2TET H32 82 2.602 2.119 2.047 - 2TET H33 83 2.413 2.334 2.023 - 2TET H34 84 2.719 2.356 1.896 - 2TET H35 85 2.800 2.202 1.940 - 2TET H36 86 2.760 2.318 2.064 - 2TET H37 87 2.140 2.110 1.757 - 2TET H38 88 2.025 2.054 1.946 - 3TET C45 89 2.506 2.320 2.199 - 3TET O5 90 2.595 2.266 2.261 - 3TET C46 91 2.422 2.429 2.253 - 3TET C47 92 2.335 2.505 2.169 - 3TET C48 93 2.248 2.608 2.214 - 3TET C49 94 2.243 2.638 2.352 - 3TET C50 95 2.157 2.754 2.397 - 3TET C51 96 2.085 2.753 2.515 - 3TET C52 97 2.016 2.866 2.563 - 3TET C53 98 2.015 2.981 2.482 - 3TET O6 99 1.951 3.091 2.530 - 3TET C54 100 1.871 3.170 2.433 - 3TET C55 101 2.093 2.983 2.364 - 3TET C56 102 2.160 2.869 2.323 - 3TET C57 103 2.079 2.635 2.605 - 3TET C58 104 2.125 2.648 2.735 - 3TET C59 105 2.118 2.537 2.819 - 3TET C60 106 2.064 2.413 2.777 - 3TET C61 107 2.004 2.404 2.649 - 3TET C62 108 2.025 2.514 2.561 - 3TET C63 109 1.925 2.274 2.621 - 3TET N3 110 2.000 2.198 2.519 - 3TET C64 111 1.783 2.307 2.584 - 3TET C65 112 2.331 2.563 2.438 - 3TET C66 113 2.416 2.463 2.387 - 3TET H39 114 2.332 2.485 2.062 - 3TET H40 115 2.178 2.645 2.139 - 3TET H41 116 1.954 2.871 2.653 - 3TET H42 117 1.820 3.252 2.484 - 3TET H43 118 1.793 3.104 2.393 - 3TET H44 119 1.917 3.223 2.348 - 3TET H45 120 2.095 3.070 2.299 - 3TET H46 121 2.209 2.879 2.226 - 3TET H47 122 2.174 2.738 2.773 - 3TET H48 123 2.171 2.543 2.914 - 3TET H49 124 2.066 2.326 2.841 - 3TET H50 125 1.981 2.516 2.462 - 3TET H51 126 1.926 2.215 2.713 - 3TET H52 127 1.980 2.215 2.420 - 3TET H53 128 1.773 2.381 2.506 - 3TET H54 129 1.727 2.341 2.672 - 3TET H55 130 1.732 2.214 2.555 - 3TET H56 131 2.327 2.587 2.544 - 3TET H57 132 2.482 2.409 2.455 - 4TET C67 133 2.112 2.121 2.549 - 4TET O7 134 2.139 2.101 2.668 - 4TET C68 135 2.188 2.056 2.438 - 4TET C69 136 2.203 2.117 2.312 - 4TET C70 137 2.268 2.054 2.205 - 4TET C71 138 2.327 1.925 2.218 - 4TET C72 139 2.374 1.853 2.103 - 4TET C73 140 2.484 1.757 2.107 - 4TET C74 141 2.508 1.673 1.996 - 4TET C75 142 2.431 1.685 1.877 - 4TET O8 143 2.466 1.616 1.763 - 4TET C76 144 2.474 1.478 1.779 - 4TET C77 145 2.332 1.786 1.870 - 4TET C78 146 2.307 1.865 1.982 - 4TET C79 147 2.576 1.751 2.221 - 4TET C80 148 2.616 1.626 2.276 - 4TET C81 149 2.709 1.623 2.384 - 4TET C82 150 2.761 1.741 2.436 - 4TET C83 151 2.731 1.863 2.381 - 4TET C84 152 2.638 1.864 2.277 - 4TET C85 153 2.796 1.989 2.425 - 4TET N4 154 2.712 2.096 2.479 - 4TET C86 155 2.872 2.055 2.309 - 4TET C87 156 2.323 1.867 2.347 - 4TET C88 157 2.254 1.928 2.458 - 4TET H58 158 2.164 2.216 2.286 - 4TET H59 159 2.263 2.101 2.108 - 4TET H60 160 2.596 1.611 1.994 - 4TET H61 161 2.392 1.444 1.842 - 4TET H62 162 2.568 1.458 1.833 - 4TET H63 163 2.475 1.423 1.685 - 4TET H64 164 2.276 1.792 1.777 - 4TET H65 165 2.232 1.942 1.967 - 4TET H66 166 2.566 1.539 2.236 - 4TET H67 167 2.726 1.521 2.418 - 4TET H68 168 2.829 1.739 2.520 - 4TET H69 169 2.607 1.960 2.238 - 4TET H70 170 2.872 1.964 2.500 - 4TET H71 171 2.648 2.135 2.410 - 4TET H72 172 2.953 1.990 2.274 - 4TET H73 173 2.918 2.148 2.345 - 4TET H74 174 2.809 2.074 2.221 - 4TET H75 175 2.353 1.764 2.353 - 4TET H76 176 2.230 1.874 2.549 - 5CAP C89 177 1.073 2.454 1.575 - 5CAP O9 178 1.166 2.348 1.581 - 5CAP H77 179 1.129 2.545 1.551 - 5CAP H78 180 1.017 2.464 1.668 - 5CAP H79 181 1.014 2.449 1.483 - 6CAP C90 182 2.636 2.271 2.877 - 6CAP C91 183 2.533 2.226 2.772 - 6CAP C92 184 2.422 2.331 2.736 - 6CAP C93 185 2.456 2.101 2.818 - 6CAP O10 186 2.593 2.213 2.644 - 6CAP C94 187 2.669 2.106 2.609 - 6CAP O11 188 2.711 2.021 2.684 - 6CAP H80 189 2.729 2.213 2.882 - 6CAP H81 190 2.584 2.277 2.972 - 6CAP H82 191 2.663 2.374 2.848 - 6CAP H83 192 2.345 2.329 2.813 - 6CAP H84 193 2.382 2.314 2.635 - 6CAP H85 194 2.465 2.431 2.726 - 6CAP H86 195 2.531 2.026 2.843 - 6CAP H87 196 2.398 2.124 2.907 - 6CAP H88 197 2.387 2.062 2.742 - 4.34291 4.34291 4.34291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200000.0 - 197 - 1TET C1 1 1.990 2.523 1.871 - 1TET O1 2 2.071 2.465 1.800 - 1TET C2 3 1.843 2.480 1.864 - 1TET C3 4 1.804 2.382 1.764 - 1TET C4 5 1.666 2.354 1.758 - 1TET C5 6 1.575 2.403 1.859 - 1TET C6 7 1.430 2.375 1.850 - 1TET C7 8 1.351 2.335 1.966 - 1TET C8 9 1.212 2.322 1.953 - 1TET C9 10 1.149 2.335 1.828 - 1TET O2 11 1.014 2.296 1.831 - 1TET C10 12 0.950 2.257 1.710 - 1TET C11 13 1.230 2.376 1.719 - 1TET C12 14 1.364 2.395 1.730 - 1TET C13 15 1.402 2.303 2.102 - 1TET C14 16 1.360 2.367 2.213 - 1TET C15 17 1.418 2.340 2.336 - 1TET C16 18 1.522 2.244 2.354 - 1TET C17 19 1.566 2.176 2.244 - 1TET C18 20 1.505 2.212 2.118 - 1TET C19 21 1.675 2.074 2.247 - 1TET N1 22 1.740 2.058 2.123 - 1TET C20 23 1.621 1.939 2.285 - 1TET C21 24 1.627 2.485 1.961 - 1TET C22 25 1.757 2.526 1.958 - 1TET H1 26 1.877 2.332 1.702 - 1TET H2 27 1.616 2.307 1.674 - 1TET H3 28 1.158 2.296 2.044 - 1TET H4 29 0.842 2.245 1.726 - 1TET H5 30 0.983 2.156 1.684 - 1TET H6 31 0.964 2.322 1.622 - 1TET H7 32 1.176 2.399 1.629 - 1TET H8 33 1.419 2.431 1.643 - 1TET H9 34 1.281 2.440 2.204 - 1TET H10 35 1.383 2.392 2.424 - 1TET H11 36 1.573 2.231 2.448 - 1TET H12 37 1.537 2.164 2.026 - 1TET H13 38 1.740 2.102 2.332 - 1TET H14 39 1.681 2.058 2.040 - 1TET H15 40 1.586 1.940 2.389 - 1TET H16 41 1.696 1.862 2.264 - 1TET H17 42 1.540 1.912 2.217 - 1TET H18 43 1.564 2.525 2.039 - 1TET H19 44 1.800 2.590 2.034 - 2TET C23 45 1.874 2.018 2.111 - 2TET O3 46 1.936 1.992 2.214 - 2TET C24 47 1.939 2.002 1.976 - 2TET C25 48 1.876 2.059 1.864 - 2TET C26 49 1.933 2.042 1.732 - 2TET C27 50 2.047 1.962 1.712 - 2TET C28 51 2.101 1.941 1.575 - 2TET C29 52 2.235 1.969 1.541 - 2TET C30 53 2.270 1.943 1.409 - 2TET C31 54 2.184 1.909 1.307 - 2TET O4 55 2.226 1.904 1.177 - 2TET C32 56 2.177 1.806 1.087 - 2TET C33 57 2.054 1.883 1.346 - 2TET C34 58 2.014 1.892 1.477 - 2TET C35 59 2.344 2.012 1.635 - 2TET C36 60 2.451 1.924 1.646 - 2TET C37 61 2.561 1.958 1.730 - 2TET C38 62 2.549 2.074 1.811 - 2TET C39 63 2.440 2.165 1.799 - 2TET C40 64 2.343 2.134 1.707 - 2TET C41 65 2.435 2.286 1.889 - 2TET N2 66 2.318 2.266 1.978 - 2TET C42 67 2.440 2.419 1.820 - 2TET C43 68 2.111 1.916 1.826 - 2TET C44 69 2.058 1.930 1.958 - 2TET H20 70 1.785 2.118 1.867 - 2TET H21 71 1.898 2.101 1.648 - 2TET H22 72 2.374 1.960 1.379 - 2TET H23 73 2.235 1.808 0.993 - 2TET H24 74 2.071 1.823 1.065 - 2TET H25 75 2.190 1.710 1.135 - 2TET H26 76 1.977 1.862 1.271 - 2TET H27 77 1.916 1.861 1.508 - 2TET H28 78 2.457 1.835 1.584 - 2TET H29 79 2.645 1.889 1.734 - 2TET H30 80 2.628 2.088 1.884 - 2TET H31 81 2.257 2.197 1.687 - 2TET H32 82 2.529 2.288 1.944 - 2TET H33 83 2.227 2.273 1.932 - 2TET H34 84 2.361 2.428 1.745 - 2TET H35 85 2.532 2.428 1.761 - 2TET H36 86 2.429 2.492 1.901 - 2TET H37 87 2.197 1.853 1.815 - 2TET H38 88 2.101 1.889 2.049 - 3TET C45 89 2.314 2.298 2.115 - 3TET O5 90 2.424 2.311 2.161 - 3TET C46 91 2.197 2.333 2.193 - 3TET C47 92 2.066 2.327 2.136 - 3TET C48 93 1.952 2.364 2.210 - 3TET C49 94 1.962 2.419 2.339 - 3TET C50 95 1.843 2.459 2.415 - 3TET C51 96 1.814 2.424 2.552 - 3TET C52 97 1.709 2.488 2.618 - 3TET C53 98 1.634 2.587 2.549 - 3TET O6 99 1.540 2.654 2.626 - 3TET C54 100 1.424 2.703 2.553 - 3TET C55 101 1.665 2.618 2.414 - 3TET C56 102 1.766 2.552 2.351 - 3TET C57 103 1.897 2.328 2.626 - 3TET C58 104 1.952 2.369 2.750 - 3TET C59 105 2.032 2.282 2.826 - 3TET C60 106 2.050 2.148 2.782 - 3TET C61 107 1.995 2.109 2.662 - 3TET C62 108 1.926 2.199 2.580 - 3TET C63 109 2.015 1.965 2.612 - 3TET N3 110 2.110 1.968 2.504 - 3TET C64 111 1.884 1.898 2.564 - 3TET C65 112 2.096 2.431 2.395 - 3TET C66 113 2.208 2.392 2.321 - 3TET H39 114 2.058 2.296 2.033 - 3TET H40 115 1.851 2.353 2.172 - 3TET H41 116 1.692 2.468 2.723 - 3TET H42 117 1.447 2.789 2.490 - 3TET H43 118 1.347 2.735 2.624 - 3TET H44 119 1.382 2.629 2.485 - 3TET H45 120 1.618 2.700 2.361 - 3TET H46 121 1.802 2.587 2.255 - 3TET H47 122 1.940 2.473 2.779 - 3TET H48 123 2.092 2.315 2.910 - 3TET H49 124 2.112 2.081 2.840 - 3TET H50 125 1.899 2.168 2.480 - 3TET H51 126 2.048 1.894 2.689 - 3TET H52 127 2.071 1.964 2.410 - 3TET H53 128 1.842 1.956 2.482 - 3TET H54 129 1.810 1.883 2.643 - 3TET H55 130 1.900 1.805 2.509 - 3TET H56 131 2.107 2.485 2.489 - 3TET H57 132 2.308 2.399 2.365 - 4TET C67 133 2.249 1.945 2.528 - 4TET O7 134 2.290 1.911 2.639 - 4TET C68 135 2.330 1.923 2.405 - 4TET C69 136 2.288 1.958 2.271 - 4TET C70 137 2.360 1.921 2.156 - 4TET C71 138 2.477 1.845 2.176 - 4TET C72 139 2.549 1.789 2.063 - 4TET C73 140 2.690 1.803 2.052 - 4TET C74 141 2.760 1.739 1.948 - 4TET C75 142 2.694 1.651 1.857 - 4TET O8 143 2.750 1.588 1.746 - 4TET C76 144 2.890 1.588 1.728 - 4TET C77 145 2.552 1.650 1.871 - 4TET C78 146 2.477 1.715 1.968 - 4TET C79 147 2.768 1.892 2.149 - 4TET C80 148 2.885 1.836 2.206 - 4TET C81 149 2.967 1.915 2.289 - 4TET C82 150 2.931 2.047 2.311 - 4TET C83 151 2.818 2.098 2.257 - 4TET C84 152 2.738 2.019 2.181 - 4TET C85 153 2.794 2.252 2.289 - 4TET N4 154 2.662 2.275 2.351 - 4TET C86 155 2.793 2.325 2.156 - 4TET C87 156 2.519 1.811 2.308 - 4TET C88 157 2.448 1.854 2.420 - 4TET H58 158 2.199 2.019 2.263 - 4TET H59 159 2.324 1.951 2.058 - 4TET H60 160 2.867 1.756 1.940 - 4TET H61 161 2.917 1.580 1.622 - 4TET H62 162 2.934 1.516 1.798 - 4TET H63 163 2.931 1.685 1.753 - 4TET H64 164 2.499 1.587 1.801 - 4TET H65 165 2.371 1.700 1.983 - 4TET H66 166 2.895 1.728 2.195 - 4TET H67 167 3.054 1.871 2.336 - 4TET H68 168 2.992 2.102 2.383 - 4TET H69 169 2.644 2.055 2.140 - 4TET H70 170 2.874 2.284 2.355 - 4TET H71 171 2.581 2.299 2.294 - 4TET H72 172 2.765 2.427 2.185 - 4TET H73 173 2.716 2.292 2.086 - 4TET H74 174 2.891 2.327 2.108 - 4TET H75 175 2.609 1.751 2.323 - 4TET H76 176 2.485 1.826 2.518 - 5CAP C89 177 2.158 2.649 1.987 - 5CAP O9 178 2.020 2.633 1.951 - 5CAP H77 179 2.223 2.619 1.905 - 5CAP H78 180 2.174 2.573 2.064 - 5CAP H79 181 2.176 2.747 2.031 - 6CAP C90 182 2.611 2.482 2.727 - 6CAP C91 183 2.525 2.354 2.686 - 6CAP C92 184 2.379 2.385 2.706 - 6CAP C93 185 2.567 2.234 2.773 - 6CAP O10 186 2.531 2.321 2.545 - 6CAP C94 187 2.653 2.286 2.488 - 6CAP O11 188 2.753 2.263 2.550 - 6CAP H80 189 2.570 2.508 2.825 - 6CAP H81 190 2.607 2.560 2.651 - 6CAP H82 191 2.718 2.456 2.737 - 6CAP H83 192 2.366 2.431 2.804 - 6CAP H84 193 2.324 2.291 2.695 - 6CAP H85 194 2.332 2.454 2.635 - 6CAP H86 195 2.675 2.218 2.779 - 6CAP H87 196 2.535 2.247 2.878 - 6CAP H88 197 2.518 2.144 2.737 - 4.35177 4.35177 4.35177 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214000.0 - 197 - 1TET C1 1 1.809 2.490 1.693 - 1TET O1 2 1.870 2.581 1.750 - 1TET C2 3 1.685 2.441 1.762 - 1TET C3 4 1.615 2.334 1.702 - 1TET C4 5 1.492 2.296 1.748 - 1TET C5 6 1.445 2.346 1.870 - 1TET C6 7 1.308 2.298 1.920 - 1TET C7 8 1.288 2.265 2.056 - 1TET C8 9 1.154 2.226 2.092 - 1TET C9 10 1.042 2.239 2.000 - 1TET O2 11 0.915 2.221 2.048 - 1TET C10 12 0.822 2.151 1.962 - 1TET C11 13 1.077 2.276 1.867 - 1TET C12 14 1.207 2.301 1.825 - 1TET C13 15 1.388 2.260 2.164 - 1TET C14 16 1.373 2.341 2.276 - 1TET C15 17 1.469 2.344 2.377 - 1TET C16 18 1.579 2.263 2.362 - 1TET C17 19 1.600 2.179 2.248 - 1TET C18 20 1.495 2.174 2.151 - 1TET C19 21 1.720 2.086 2.251 - 1TET N1 22 1.793 2.092 2.129 - 1TET C20 23 1.672 1.938 2.274 - 1TET C21 24 1.523 2.439 1.941 - 1TET C22 25 1.642 2.488 1.888 - 1TET H1 26 1.655 2.279 1.617 - 1TET H2 27 1.451 2.206 1.703 - 1TET H3 28 1.125 2.193 2.192 - 1TET H4 29 0.791 2.206 1.872 - 1TET H5 30 0.729 2.125 2.012 - 1TET H6 31 0.871 2.060 1.924 - 1TET H7 32 1.001 2.291 1.792 - 1TET H8 33 1.219 2.322 1.719 - 1TET H9 34 1.284 2.401 2.273 - 1TET H10 35 1.452 2.406 2.465 - 1TET H11 36 1.648 2.262 2.445 - 1TET H12 37 1.498 2.101 2.070 - 1TET H13 38 1.788 2.126 2.327 - 1TET H14 39 1.734 2.109 2.047 - 1TET H15 40 1.751 1.866 2.294 - 1TET H16 41 1.614 1.899 2.189 - 1TET H17 42 1.599 1.942 2.355 - 1TET H18 43 1.481 2.490 2.027 - 1TET H19 44 1.704 2.560 1.941 - 2TET C23 45 1.915 2.035 2.105 - 2TET O3 46 1.976 1.992 2.202 - 2TET C24 47 1.983 2.038 1.973 - 2TET C25 48 1.942 2.137 1.887 - 2TET C26 49 1.995 2.148 1.760 - 2TET C27 50 2.089 2.055 1.707 - 2TET C28 51 2.138 2.070 1.569 - 2TET C29 52 2.268 2.064 1.527 - 2TET C30 53 2.307 2.073 1.393 - 2TET C31 54 2.200 2.089 1.295 - 2TET O4 55 2.241 2.095 1.164 - 2TET C32 56 2.152 2.038 1.073 - 2TET C33 57 2.070 2.104 1.334 - 2TET C34 58 2.038 2.084 1.473 - 2TET C35 59 2.378 2.028 1.622 - 2TET C36 60 2.458 1.913 1.597 - 2TET C37 61 2.561 1.877 1.683 - 2TET C38 62 2.589 1.960 1.796 - 2TET C39 63 2.506 2.077 1.822 - 2TET C40 64 2.402 2.105 1.733 - 2TET C41 65 2.544 2.175 1.934 - 2TET N2 66 2.423 2.209 2.004 - 2TET C42 67 2.604 2.303 1.879 - 2TET C43 68 2.133 1.952 1.799 - 2TET C44 69 2.083 1.943 1.931 - 2TET H20 70 1.867 2.213 1.905 - 2TET H21 71 1.967 2.232 1.698 - 2TET H22 72 2.410 2.075 1.359 - 2TET H23 73 2.187 2.016 0.972 - 2TET H24 74 2.077 2.116 1.058 - 2TET H25 75 2.103 1.947 1.108 - 2TET H26 76 1.999 2.134 1.257 - 2TET H27 77 1.933 2.081 1.500 - 2TET H28 78 2.443 1.852 1.508 - 2TET H29 79 2.620 1.787 1.663 - 2TET H30 80 2.679 1.941 1.853 - 2TET H31 81 2.338 2.189 1.759 - 2TET H32 82 2.611 2.133 2.010 - 2TET H33 83 2.349 2.252 1.949 - 2TET H34 84 2.679 2.287 1.802 - 2TET H35 85 2.641 2.366 1.961 - 2TET H36 86 2.521 2.361 1.840 - 2TET H37 87 2.200 1.874 1.764 - 2TET H38 88 2.113 1.864 1.998 - 3TET C45 89 2.415 2.267 2.134 - 3TET O5 90 2.518 2.270 2.205 - 3TET C46 91 2.296 2.321 2.181 - 3TET C47 92 2.178 2.307 2.111 - 3TET C48 93 2.064 2.368 2.150 - 3TET C49 94 2.063 2.444 2.268 - 3TET C50 95 1.939 2.507 2.311 - 3TET C51 96 1.879 2.494 2.437 - 3TET C52 97 1.755 2.562 2.454 - 3TET C53 98 1.691 2.636 2.357 - 3TET O6 99 1.570 2.691 2.391 - 3TET C54 100 1.487 2.753 2.290 - 3TET C55 101 1.753 2.647 2.233 - 3TET C56 102 1.877 2.588 2.213 - 3TET C57 103 1.933 2.419 2.553 - 3TET C58 104 1.964 2.483 2.679 - 3TET C59 105 2.000 2.408 2.793 - 3TET C60 106 2.009 2.268 2.780 - 3TET C61 107 1.974 2.202 2.660 - 3TET C62 108 1.941 2.278 2.544 - 3TET C63 109 1.995 2.053 2.652 - 3TET N3 110 2.102 2.030 2.553 - 3TET C64 111 1.865 1.978 2.602 - 3TET C65 112 2.183 2.455 2.346 - 3TET C66 113 2.296 2.396 2.302 - 3TET H39 114 2.177 2.248 2.020 - 3TET H40 115 1.974 2.367 2.089 - 3TET H41 116 1.705 2.560 2.551 - 3TET H42 117 1.382 2.755 2.319 - 3TET H43 118 1.482 2.689 2.202 - 3TET H44 119 1.527 2.852 2.267 - 3TET H45 120 1.708 2.704 2.152 - 3TET H46 121 1.915 2.596 2.113 - 3TET H47 122 1.959 2.590 2.691 - 3TET H48 123 2.003 2.464 2.886 - 3TET H49 124 2.055 2.218 2.865 - 3TET H50 125 1.916 2.225 2.453 - 3TET H51 126 2.021 2.012 2.750 - 3TET H52 127 2.066 2.028 2.458 - 3TET H53 128 1.790 1.978 2.683 - 3TET H54 129 1.884 1.872 2.577 - 3TET H55 130 1.818 2.020 2.513 - 3TET H56 131 2.194 2.516 2.436 - 3TET H57 132 2.387 2.391 2.362 - 4TET C67 133 2.220 1.966 2.574 - 4TET O7 134 2.232 1.924 2.687 - 4TET C68 135 2.314 1.934 2.466 - 4TET C69 136 2.298 1.991 2.340 - 4TET C70 137 2.382 1.943 2.239 - 4TET C71 138 2.484 1.855 2.266 - 4TET C72 139 2.558 1.793 2.149 - 4TET C73 140 2.696 1.796 2.126 - 4TET C74 141 2.753 1.727 2.013 - 4TET C75 142 2.676 1.664 1.919 - 4TET O8 143 2.737 1.604 1.815 - 4TET C76 144 2.868 1.652 1.765 - 4TET C77 145 2.537 1.656 1.946 - 4TET C78 146 2.477 1.718 2.055 - 4TET C79 147 2.781 1.859 2.225 - 4TET C80 148 2.884 1.784 2.284 - 4TET C81 149 2.974 1.844 2.370 - 4TET C82 150 2.964 1.980 2.400 - 4TET C83 151 2.860 2.054 2.356 - 4TET C84 152 2.770 1.993 2.266 - 4TET C85 153 2.850 2.203 2.377 - 4TET N4 154 2.714 2.245 2.409 - 4TET C86 155 2.890 2.277 2.250 - 4TET C87 156 2.514 1.810 2.392 - 4TET C88 157 2.422 1.844 2.494 - 4TET H58 158 2.214 2.054 2.317 - 4TET H59 159 2.366 1.985 2.140 - 4TET H60 160 2.859 1.745 2.012 - 4TET H61 161 2.886 1.605 1.668 - 4TET H62 162 2.947 1.629 1.838 - 4TET H63 163 2.862 1.759 1.742 - 4TET H64 164 2.479 1.587 1.886 - 4TET H65 165 2.369 1.712 2.067 - 4TET H66 166 2.896 1.679 2.263 - 4TET H67 167 3.059 1.795 2.417 - 4TET H68 168 3.038 2.030 2.463 - 4TET H69 169 2.684 2.050 2.232 - 4TET H70 170 2.915 2.232 2.461 - 4TET H71 171 2.639 2.220 2.344 - 4TET H72 172 2.817 2.264 2.169 - 4TET H73 173 2.990 2.254 2.215 - 4TET H74 174 2.889 2.383 2.278 - 4TET H75 175 2.602 1.748 2.411 - 4TET H76 176 2.448 1.809 2.593 - 5CAP C89 177 1.970 2.474 1.513 - 5CAP O9 178 1.835 2.448 1.564 - 5CAP H77 179 1.994 2.421 1.421 - 5CAP H78 180 2.044 2.451 1.590 - 5CAP H79 181 1.972 2.579 1.482 - 6CAP C90 182 2.338 2.331 2.679 - 6CAP C91 183 2.490 2.284 2.691 - 6CAP C92 184 2.496 2.140 2.746 - 6CAP C93 185 2.558 2.391 2.779 - 6CAP O10 186 2.542 2.285 2.558 - 6CAP C94 187 2.677 2.247 2.542 - 6CAP O11 188 2.758 2.217 2.632 - 6CAP H80 189 2.279 2.253 2.630 - 6CAP H81 190 2.337 2.417 2.611 - 6CAP H82 191 2.291 2.350 2.776 - 6CAP H83 192 2.598 2.113 2.776 - 6CAP H84 193 2.470 2.069 2.668 - 6CAP H85 194 2.431 2.133 2.833 - 6CAP H86 195 2.661 2.359 2.803 - 6CAP H87 196 2.550 2.486 2.725 - 6CAP H88 197 2.498 2.395 2.870 - 4.35833 4.35833 4.35833 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226000.0 - 197 - 1TET C1 1 1.946 2.527 1.824 - 1TET O1 2 2.032 2.462 1.761 - 1TET C2 3 1.805 2.475 1.831 - 1TET C3 4 1.761 2.359 1.769 - 1TET C4 5 1.630 2.316 1.779 - 1TET C5 6 1.534 2.400 1.837 - 1TET C6 7 1.396 2.361 1.839 - 1TET C7 8 1.334 2.338 1.964 - 1TET C8 9 1.192 2.328 1.968 - 1TET C9 10 1.115 2.308 1.845 - 1TET O2 11 0.981 2.280 1.842 - 1TET C10 12 0.912 2.265 1.965 - 1TET C11 13 1.188 2.315 1.726 - 1TET C12 14 1.327 2.352 1.722 - 1TET C13 15 1.412 2.315 2.087 - 1TET C14 16 1.410 2.408 2.192 - 1TET C15 17 1.487 2.394 2.304 - 1TET C16 18 1.561 2.283 2.329 - 1TET C17 19 1.569 2.189 2.219 - 1TET C18 20 1.498 2.207 2.102 - 1TET C19 21 1.668 2.071 2.242 - 1TET N1 22 1.746 2.042 2.118 - 1TET C20 23 1.580 1.952 2.281 - 1TET C21 24 1.572 2.519 1.896 - 1TET C22 25 1.712 2.554 1.898 - 1TET H1 26 1.834 2.297 1.718 - 1TET H2 27 1.596 2.222 1.736 - 1TET H3 28 1.137 2.325 2.061 - 1TET H4 29 0.806 2.241 1.947 - 1TET H5 30 0.917 2.360 2.019 - 1TET H6 31 0.958 2.184 2.023 - 1TET H7 32 1.138 2.301 1.631 - 1TET H8 33 1.375 2.365 1.625 - 1TET H9 34 1.355 2.500 2.179 - 1TET H10 35 1.489 2.473 2.379 - 1TET H11 36 1.610 2.263 2.423 - 1TET H12 37 1.501 2.124 2.032 - 1TET H13 38 1.734 2.097 2.325 - 1TET H14 39 1.698 1.978 2.055 - 1TET H15 40 1.518 1.925 2.194 - 1TET H16 41 1.520 1.970 2.371 - 1TET H17 42 1.652 1.873 2.300 - 1TET H18 43 1.499 2.581 1.945 - 1TET H19 44 1.730 2.636 1.967 - 2TET C23 45 1.882 2.032 2.105 - 2TET O3 46 1.946 2.038 2.212 - 2TET C24 47 1.945 1.991 1.981 - 2TET C25 48 1.895 2.040 1.855 - 2TET C26 49 1.965 2.009 1.738 - 2TET C27 50 2.078 1.927 1.739 - 2TET C28 51 2.146 1.885 1.609 - 2TET C29 52 2.281 1.891 1.578 - 2TET C30 53 2.326 1.866 1.444 - 2TET C31 54 2.234 1.825 1.351 - 2TET O4 55 2.274 1.793 1.221 - 2TET C32 56 2.363 1.878 1.153 - 2TET C33 57 2.105 1.795 1.386 - 2TET C34 58 2.060 1.829 1.512 - 2TET C35 59 2.381 1.965 1.660 - 2TET C36 60 2.518 1.921 1.667 - 2TET C37 61 2.612 1.991 1.739 - 2TET C38 62 2.574 2.106 1.810 - 2TET C39 63 2.450 2.159 1.795 - 2TET C40 64 2.350 2.083 1.723 - 2TET C41 65 2.412 2.290 1.853 - 2TET N2 66 2.297 2.273 1.939 - 2TET C42 67 2.372 2.394 1.753 - 2TET C43 68 2.130 1.886 1.861 - 2TET C44 69 2.062 1.923 1.977 - 2TET H20 70 1.807 2.102 1.845 - 2TET H21 71 1.921 2.035 1.641 - 2TET H22 72 2.426 1.892 1.413 - 2TET H23 73 2.340 1.878 1.045 - 2TET H24 74 2.467 1.845 1.164 - 2TET H25 75 2.371 1.979 1.193 - 2TET H26 76 2.048 1.758 1.300 - 2TET H27 77 1.955 1.808 1.531 - 2TET H28 78 2.537 1.825 1.620 - 2TET H29 79 2.715 1.955 1.738 - 2TET H30 80 2.649 2.155 1.872 - 2TET H31 81 2.251 2.126 1.711 - 2TET H32 82 2.495 2.329 1.913 - 2TET H33 83 2.203 2.279 1.899 - 2TET H34 84 2.343 2.483 1.810 - 2TET H35 85 2.282 2.374 1.694 - 2TET H36 86 2.453 2.426 1.688 - 2TET H37 87 2.221 1.832 1.881 - 2TET H38 88 2.102 1.891 2.072 - 3TET C45 89 2.299 2.278 2.080 - 3TET O5 90 2.408 2.278 2.139 - 3TET C46 91 2.188 2.322 2.158 - 3TET C47 92 2.054 2.331 2.108 - 3TET C48 93 1.948 2.376 2.187 - 3TET C49 94 1.974 2.430 2.315 - 3TET C50 95 1.860 2.494 2.379 - 3TET C51 96 1.814 2.475 2.514 - 3TET C52 97 1.712 2.550 2.562 - 3TET C53 98 1.649 2.650 2.488 - 3TET O6 99 1.551 2.740 2.534 - 3TET C54 100 1.528 2.754 2.677 - 3TET C55 101 1.692 2.666 2.361 - 3TET C56 102 1.793 2.590 2.304 - 3TET C57 103 1.885 2.379 2.604 - 3TET C58 104 1.915 2.410 2.736 - 3TET C59 105 1.970 2.315 2.825 - 3TET C60 106 2.004 2.192 2.777 - 3TET C61 107 1.981 2.154 2.646 - 3TET C62 108 1.913 2.248 2.561 - 3TET C63 109 2.004 2.009 2.605 - 3TET N3 110 2.108 2.006 2.506 - 3TET C64 111 1.882 1.943 2.548 - 3TET C65 112 2.098 2.412 2.369 - 3TET C66 113 2.202 2.364 2.294 - 3TET H39 114 2.030 2.299 2.007 - 3TET H40 115 1.851 2.375 2.139 - 3TET H41 116 1.685 2.539 2.668 - 3TET H42 117 1.435 2.806 2.699 - 3TET H43 118 1.609 2.814 2.721 - 3TET H44 119 1.513 2.659 2.730 - 3TET H45 120 1.640 2.737 2.298 - 3TET H46 121 1.825 2.615 2.203 - 3TET H47 122 1.899 2.513 2.768 - 3TET H48 123 1.981 2.341 2.930 - 3TET H49 124 2.052 2.120 2.843 - 3TET H50 125 1.883 2.215 2.461 - 3TET H51 126 2.037 1.944 2.687 - 3TET H52 127 2.098 2.046 2.412 - 3TET H53 128 1.903 1.838 2.529 - 3TET H54 129 1.851 1.987 2.453 - 3TET H55 130 1.813 1.942 2.632 - 3TET H56 131 2.126 2.451 2.466 - 3TET H57 132 2.300 2.359 2.340 - 4TET C67 133 2.231 1.948 2.521 - 4TET O7 134 2.257 1.909 2.634 - 4TET C68 135 2.325 1.919 2.404 - 4TET C69 136 2.306 1.972 2.270 - 4TET C70 137 2.395 1.934 2.171 - 4TET C71 138 2.501 1.850 2.195 - 4TET C72 139 2.589 1.800 2.085 - 4TET C73 140 2.729 1.826 2.086 - 4TET C74 141 2.809 1.766 1.979 - 4TET C75 142 2.754 1.681 1.881 - 4TET O8 143 2.840 1.645 1.787 - 4TET C76 144 2.796 1.544 1.703 - 4TET C77 145 2.611 1.671 1.879 - 4TET C78 146 2.535 1.724 1.982 - 4TET C79 147 2.796 1.917 2.180 - 4TET C80 148 2.909 1.877 2.258 - 4TET C81 149 2.971 1.968 2.338 - 4TET C82 150 2.922 2.096 2.354 - 4TET C83 151 2.820 2.146 2.271 - 4TET C84 152 2.756 2.053 2.192 - 4TET C85 153 2.778 2.288 2.261 - 4TET N4 154 2.653 2.313 2.332 - 4TET C86 155 2.769 2.350 2.123 - 4TET C87 156 2.533 1.818 2.330 - 4TET C88 157 2.439 1.842 2.432 - 4TET H58 158 2.218 2.029 2.242 - 4TET H59 159 2.374 1.954 2.067 - 4TET H60 160 2.913 1.798 1.977 - 4TET H61 161 2.881 1.507 1.643 - 4TET H62 162 2.721 1.574 1.631 - 4TET H63 163 2.761 1.459 1.761 - 4TET H64 164 2.570 1.610 1.798 - 4TET H65 165 2.427 1.709 1.987 - 4TET H66 166 2.936 1.772 2.260 - 4TET H67 167 3.059 1.934 2.389 - 4TET H68 168 2.964 2.176 2.416 - 4TET H69 169 2.672 2.091 2.135 - 4TET H70 170 2.856 2.347 2.310 - 4TET H71 171 2.569 2.273 2.291 - 4TET H72 172 2.860 2.329 2.066 - 4TET H73 173 2.765 2.458 2.138 - 4TET H74 174 2.686 2.311 2.065 - 4TET H75 175 2.622 1.761 2.352 - 4TET H76 176 2.468 1.803 2.529 - 5CAP C89 177 2.117 2.659 1.923 - 5CAP O9 178 1.976 2.631 1.903 - 5CAP H77 179 2.167 2.580 1.979 - 5CAP H78 180 2.128 2.748 1.986 - 5CAP H79 181 2.167 2.685 1.828 - 6CAP C90 182 2.531 2.343 2.755 - 6CAP C91 183 2.479 2.261 2.641 - 6CAP C92 184 2.325 2.272 2.652 - 6CAP C93 185 2.528 2.114 2.654 - 6CAP O10 186 2.510 2.309 2.506 - 6CAP C94 187 2.636 2.316 2.465 - 6CAP O11 188 2.734 2.320 2.533 - 6CAP H80 189 2.639 2.336 2.755 - 6CAP H81 190 2.502 2.308 2.854 - 6CAP H82 191 2.506 2.448 2.739 - 6CAP H83 192 2.288 2.236 2.556 - 6CAP H84 193 2.287 2.374 2.661 - 6CAP H85 194 2.296 2.211 2.738 - 6CAP H86 195 2.496 2.070 2.559 - 6CAP H87 196 2.636 2.097 2.660 - 6CAP H88 197 2.481 2.060 2.737 - 4.33882 4.33882 4.33882 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228000.0 - 197 - 1TET C1 1 1.844 2.521 1.778 - 1TET O1 2 1.905 2.471 1.685 - 1TET C2 3 1.715 2.461 1.814 - 1TET C3 4 1.671 2.348 1.746 - 1TET C4 5 1.541 2.294 1.780 - 1TET C5 6 1.468 2.347 1.884 - 1TET C6 7 1.338 2.296 1.908 - 1TET C7 8 1.292 2.267 2.039 - 1TET C8 9 1.159 2.238 2.061 - 1TET C9 10 1.068 2.226 1.964 - 1TET O2 11 0.946 2.178 1.997 - 1TET C10 12 0.827 2.212 1.913 - 1TET C11 13 1.109 2.242 1.828 - 1TET C12 14 1.244 2.278 1.804 - 1TET C13 15 1.381 2.261 2.157 - 1TET C14 16 1.352 2.342 2.270 - 1TET C15 17 1.451 2.345 2.371 - 1TET C16 18 1.563 2.259 2.373 - 1TET C17 19 1.583 2.171 2.264 - 1TET C18 20 1.493 2.179 2.151 - 1TET C19 21 1.702 2.077 2.275 - 1TET N1 22 1.788 2.106 2.161 - 1TET C20 23 1.660 1.929 2.258 - 1TET C21 24 1.513 2.462 1.945 - 1TET C22 25 1.631 2.521 1.908 - 1TET H1 26 1.738 2.313 1.667 - 1TET H2 27 1.508 2.202 1.735 - 1TET H3 28 1.123 2.224 2.162 - 1TET H4 29 0.845 2.165 1.815 - 1TET H5 30 0.821 2.321 1.909 - 1TET H6 31 0.736 2.171 1.955 - 1TET H7 32 1.035 2.233 1.748 - 1TET H8 33 1.264 2.310 1.702 - 1TET H9 34 1.265 2.404 2.288 - 1TET H10 35 1.434 2.394 2.467 - 1TET H11 36 1.632 2.264 2.457 - 1TET H12 37 1.514 2.130 2.057 - 1TET H13 38 1.757 2.097 2.368 - 1TET H14 39 1.741 2.117 2.071 - 1TET H15 40 1.571 1.909 2.317 - 1TET H16 41 1.745 1.866 2.287 - 1TET H17 42 1.638 1.916 2.152 - 1TET H18 43 1.454 2.510 2.022 - 1TET H19 44 1.669 2.607 1.961 - 2TET C23 45 1.911 2.055 2.135 - 2TET O3 46 1.981 2.020 2.230 - 2TET C24 47 1.966 2.050 2.004 - 2TET C25 48 1.919 2.141 1.912 - 2TET C26 49 1.967 2.135 1.780 - 2TET C27 50 2.061 2.049 1.732 - 2TET C28 51 2.101 2.051 1.592 - 2TET C29 52 2.238 2.035 1.549 - 2TET C30 53 2.269 2.027 1.411 - 2TET C31 54 2.175 2.036 1.311 - 2TET O4 55 2.205 2.018 1.179 - 2TET C32 56 2.332 1.969 1.128 - 2TET C33 57 2.045 2.073 1.349 - 2TET C34 58 2.008 2.081 1.485 - 2TET C35 59 2.358 2.018 1.639 - 2TET C36 60 2.445 1.904 1.634 - 2TET C37 61 2.560 1.895 1.714 - 2TET C38 62 2.593 2.001 1.798 - 2TET C39 63 2.503 2.114 1.811 - 2TET C40 64 2.396 2.122 1.721 - 2TET C41 65 2.519 2.229 1.910 - 2TET N2 66 2.395 2.242 1.977 - 2TET C42 67 2.557 2.357 1.834 - 2TET C43 68 2.110 1.960 1.828 - 2TET C44 69 2.067 1.961 1.959 - 2TET H20 70 1.845 2.218 1.928 - 2TET H21 71 1.925 2.202 1.704 - 2TET H22 72 2.370 2.021 1.373 - 2TET H23 73 2.310 1.921 1.032 - 2TET H24 74 2.375 1.885 1.185 - 2TET H25 75 2.402 2.052 1.124 - 2TET H26 76 1.974 2.085 1.268 - 2TET H27 77 1.909 2.123 1.508 - 2TET H28 78 2.432 1.823 1.563 - 2TET H29 79 2.621 1.805 1.723 - 2TET H30 80 2.680 1.991 1.861 - 2TET H31 81 2.332 2.211 1.723 - 2TET H32 82 2.601 2.209 1.979 - 2TET H33 83 2.312 2.279 1.932 - 2TET H34 84 2.469 2.387 1.776 - 2TET H35 85 2.650 2.340 1.779 - 2TET H36 86 2.576 2.435 1.908 - 2TET H37 87 2.187 1.887 1.805 - 2TET H38 88 2.105 1.888 2.030 - 3TET C45 89 2.387 2.251 2.113 - 3TET O5 90 2.483 2.223 2.176 - 3TET C46 91 2.270 2.313 2.174 - 3TET C47 92 2.151 2.330 2.095 - 3TET C48 93 2.037 2.380 2.146 - 3TET C49 94 2.034 2.436 2.271 - 3TET C50 95 1.910 2.498 2.314 - 3TET C51 96 1.859 2.493 2.446 - 3TET C52 97 1.740 2.559 2.484 - 3TET C53 98 1.664 2.630 2.388 - 3TET O6 99 1.553 2.695 2.438 - 3TET C54 100 1.454 2.731 2.346 - 3TET C55 101 1.715 2.638 2.255 - 3TET C56 102 1.831 2.570 2.217 - 3TET C57 103 1.913 2.400 2.549 - 3TET C58 104 1.931 2.452 2.680 - 3TET C59 105 1.971 2.371 2.784 - 3TET C60 106 1.996 2.234 2.759 - 3TET C61 107 1.991 2.182 2.629 - 3TET C62 108 1.943 2.264 2.522 - 3TET C63 109 2.046 2.043 2.611 - 3TET N3 110 2.147 2.036 2.503 - 3TET C64 111 1.934 1.947 2.580 - 3TET C65 112 2.151 2.433 2.348 - 3TET C66 113 2.260 2.351 2.305 - 3TET H39 114 2.142 2.290 1.995 - 3TET H40 115 1.953 2.389 2.078 - 3TET H41 116 1.704 2.560 2.587 - 3TET H42 117 1.422 2.643 2.289 - 3TET H43 118 1.497 2.812 2.285 - 3TET H44 119 1.366 2.770 2.397 - 3TET H45 120 1.671 2.703 2.179 - 3TET H46 121 1.871 2.583 2.117 - 3TET H47 122 1.901 2.553 2.705 - 3TET H48 123 1.957 2.406 2.886 - 3TET H49 124 2.025 2.184 2.851 - 3TET H50 125 1.942 2.231 2.420 - 3TET H51 126 2.091 2.015 2.706 - 3TET H52 127 2.115 2.035 2.406 - 3TET H53 128 1.861 1.938 2.662 - 3TET H54 129 1.979 1.854 2.546 - 3TET H55 130 1.885 1.981 2.489 - 3TET H56 131 2.161 2.472 2.449 - 3TET H57 132 2.339 2.334 2.378 - 4TET C67 133 2.271 1.975 2.516 - 4TET O7 134 2.306 1.941 2.629 - 4TET C68 135 2.352 1.935 2.403 - 4TET C69 136 2.327 1.962 2.275 - 4TET C70 137 2.402 1.901 2.169 - 4TET C71 138 2.508 1.822 2.202 - 4TET C72 139 2.592 1.768 2.096 - 4TET C73 140 2.733 1.780 2.080 - 4TET C74 141 2.802 1.715 1.971 - 4TET C75 142 2.738 1.620 1.892 - 4TET O8 143 2.814 1.553 1.793 - 4TET C76 144 2.746 1.451 1.721 - 4TET C77 145 2.599 1.610 1.906 - 4TET C78 146 2.524 1.687 2.003 - 4TET C79 147 2.812 1.870 2.173 - 4TET C80 148 2.925 1.814 2.231 - 4TET C81 149 2.988 1.882 2.336 - 4TET C82 150 2.946 2.010 2.375 - 4TET C83 151 2.847 2.073 2.310 - 4TET C84 152 2.771 2.002 2.211 - 4TET C85 153 2.812 2.222 2.342 - 4TET N4 154 2.682 2.228 2.397 - 4TET C86 155 2.829 2.318 2.223 - 4TET C87 156 2.540 1.799 2.330 - 4TET C88 157 2.459 1.850 2.432 - 4TET H58 158 2.243 2.026 2.250 - 4TET H59 159 2.386 1.931 2.066 - 4TET H60 160 2.908 1.732 1.957 - 4TET H61 161 2.818 1.389 1.666 - 4TET H62 162 2.673 1.497 1.653 - 4TET H63 163 2.689 1.386 1.788 - 4TET H64 164 2.532 1.546 1.851 - 4TET H65 165 2.419 1.672 2.019 - 4TET H66 166 2.951 1.712 2.204 - 4TET H67 167 3.063 1.834 2.397 - 4TET H68 168 2.994 2.060 2.459 - 4TET H69 169 2.680 2.046 2.174 - 4TET H70 170 2.884 2.253 2.418 - 4TET H71 171 2.604 2.215 2.330 - 4TET H72 172 2.767 2.291 2.137 - 4TET H73 173 2.935 2.328 2.200 - 4TET H74 174 2.801 2.421 2.249 - 4TET H75 175 2.623 1.732 2.347 - 4TET H76 176 2.490 1.837 2.536 - 5CAP C89 177 2.025 2.668 1.827 - 5CAP O9 178 1.896 2.615 1.858 - 5CAP H77 179 2.049 2.652 1.721 - 5CAP H78 180 2.101 2.616 1.886 - 5CAP H79 181 2.029 2.774 1.849 - 6CAP C90 182 2.538 2.437 2.725 - 6CAP C91 183 2.476 2.307 2.691 - 6CAP C92 184 2.322 2.318 2.680 - 6CAP C93 185 2.500 2.200 2.800 - 6CAP O10 186 2.515 2.259 2.556 - 6CAP C94 187 2.643 2.234 2.530 - 6CAP O11 188 2.734 2.236 2.611 - 6CAP H80 189 2.646 2.430 2.713 - 6CAP H81 190 2.518 2.474 2.825 - 6CAP H82 191 2.507 2.507 2.647 - 6CAP H83 192 2.277 2.346 2.776 - 6CAP H84 193 2.281 2.221 2.653 - 6CAP H85 194 2.295 2.395 2.608 - 6CAP H86 195 2.446 2.216 2.895 - 6CAP H87 196 2.478 2.098 2.768 - 6CAP H88 197 2.606 2.199 2.823 - 4.33377 4.33377 4.33377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238000.0 - 197 - 1TET C1 1 1.214 2.271 1.501 - 1TET O1 2 1.098 2.293 1.465 - 1TET C2 3 1.233 2.174 1.610 - 1TET C3 4 1.361 2.114 1.636 - 1TET C4 5 1.373 2.009 1.725 - 1TET C5 6 1.263 1.961 1.800 - 1TET C6 7 1.290 1.851 1.888 - 1TET C7 8 1.374 1.852 2.006 - 1TET C8 9 1.372 1.731 2.087 - 1TET C9 10 1.306 1.618 2.051 - 1TET O2 11 1.326 1.511 2.136 - 1TET C10 12 1.217 1.417 2.124 - 1TET C11 13 1.223 1.622 1.936 - 1TET C12 14 1.227 1.734 1.856 - 1TET C13 15 1.449 1.967 2.055 - 1TET C14 16 1.385 2.097 2.060 - 1TET C15 17 1.455 2.214 2.102 - 1TET C16 18 1.587 2.203 2.135 - 1TET C17 19 1.652 2.080 2.135 - 1TET C18 20 1.583 1.961 2.097 - 1TET C19 21 1.800 2.077 2.175 - 1TET N1 22 1.882 2.118 2.061 - 1TET C20 23 1.846 1.945 2.231 - 1TET C21 24 1.145 2.028 1.782 - 1TET C22 25 1.127 2.129 1.695 - 1TET H1 26 1.448 2.142 1.577 - 1TET H2 27 1.472 1.966 1.738 - 1TET H3 28 1.439 1.733 2.172 - 1TET H4 29 1.119 1.461 2.140 - 1TET H5 30 1.221 1.340 2.203 - 1TET H6 31 1.222 1.365 2.028 - 1TET H7 32 1.172 1.535 1.897 - 1TET H8 33 1.185 1.735 1.756 - 1TET H9 34 1.281 2.110 2.028 - 1TET H10 35 1.414 2.314 2.088 - 1TET H11 36 1.636 2.298 2.151 - 1TET H12 37 1.635 1.865 2.101 - 1TET H13 38 1.808 2.152 2.254 - 1TET H14 39 1.864 2.076 1.968 - 1TET H15 40 1.837 1.862 2.160 - 1TET H16 41 1.804 1.915 2.328 - 1TET H17 42 1.952 1.961 2.251 - 1TET H18 43 1.055 2.005 1.839 - 1TET H19 44 1.024 2.161 1.683 - 2TET C23 45 1.970 2.222 2.063 - 2TET O3 46 1.978 2.294 2.162 - 2TET C24 47 2.043 2.261 1.941 - 2TET C25 48 2.091 2.393 1.920 - 2TET C26 49 2.158 2.418 1.800 - 2TET C27 50 2.193 2.316 1.708 - 2TET C28 51 2.286 2.344 1.598 - 2TET C29 52 2.405 2.272 1.565 - 2TET C30 53 2.478 2.297 1.452 - 2TET C31 54 2.444 2.395 1.362 - 2TET O4 55 2.516 2.404 1.251 - 2TET C32 56 2.492 2.515 1.168 - 2TET C33 57 2.324 2.466 1.391 - 2TET C34 58 2.244 2.444 1.508 - 2TET C35 59 2.456 2.163 1.651 - 2TET C36 60 2.452 2.025 1.613 - 2TET C37 61 2.494 1.933 1.706 - 2TET C38 62 2.537 1.964 1.833 - 2TET C39 63 2.533 2.096 1.875 - 2TET C40 64 2.491 2.191 1.784 - 2TET C41 65 2.574 2.140 2.012 - 2TET N2 66 2.462 2.217 2.068 - 2TET C42 67 2.707 2.212 2.010 - 2TET C43 68 2.150 2.188 1.731 - 2TET C44 69 2.068 2.163 1.844 - 2TET H20 70 2.066 2.473 1.989 - 2TET H21 71 2.201 2.516 1.783 - 2TET H22 72 2.572 2.249 1.425 - 2TET H23 73 2.533 2.602 1.218 - 2TET H24 74 2.389 2.528 1.135 - 2TET H25 75 2.545 2.496 1.073 - 2TET H26 76 2.284 2.543 1.325 - 2TET H27 77 2.154 2.500 1.525 - 2TET H28 78 2.424 1.989 1.515 - 2TET H29 79 2.489 1.826 1.687 - 2TET H30 80 2.573 1.890 1.904 - 2TET H31 81 2.484 2.292 1.824 - 2TET H32 82 2.581 2.047 2.070 - 2TET H33 83 2.397 2.254 1.999 - 2TET H34 84 2.707 2.309 1.959 - 2TET H35 85 2.780 2.150 1.955 - 2TET H36 86 2.741 2.238 2.109 - 2TET H37 87 2.176 2.114 1.656 - 2TET H38 88 2.046 2.057 1.862 - 3TET C45 89 2.476 2.278 2.191 - 3TET O5 90 2.561 2.238 2.271 - 3TET C46 91 2.399 2.404 2.222 - 3TET C47 92 2.352 2.490 2.123 - 3TET C48 93 2.268 2.603 2.153 - 3TET C49 94 2.249 2.646 2.291 - 3TET C50 95 2.169 2.772 2.329 - 3TET C51 96 2.095 2.785 2.453 - 3TET C52 97 2.044 2.912 2.487 - 3TET C53 98 2.043 3.022 2.395 - 3TET O6 99 1.974 3.139 2.406 - 3TET C54 100 1.859 3.151 2.491 - 3TET C55 101 2.116 3.004 2.276 - 3TET C56 102 2.190 2.887 2.246 - 3TET C57 103 2.077 2.678 2.551 - 3TET C58 104 2.091 2.696 2.691 - 3TET C59 105 2.071 2.590 2.776 - 3TET C60 106 2.042 2.465 2.717 - 3TET C61 107 2.004 2.449 2.587 - 3TET C62 108 2.025 2.559 2.507 - 3TET C63 109 1.938 2.322 2.541 - 3TET N3 110 2.029 2.235 2.465 - 3TET C64 111 1.817 2.345 2.455 - 3TET C65 112 2.313 2.570 2.389 - 3TET C66 113 2.372 2.443 2.350 - 3TET H39 114 2.377 2.477 2.018 - 3TET H40 115 2.212 2.662 2.082 - 3TET H41 116 1.995 2.918 2.584 - 3TET H42 117 1.881 3.116 2.592 - 3TET H43 118 1.772 3.096 2.453 - 3TET H44 119 1.842 3.259 2.493 - 3TET H45 120 2.118 3.086 2.205 - 3TET H46 121 2.251 2.882 2.158 - 3TET H47 122 2.124 2.793 2.724 - 3TET H48 123 2.083 2.600 2.884 - 3TET H49 124 2.037 2.377 2.781 - 3TET H50 125 1.999 2.539 2.403 - 3TET H51 126 1.904 2.268 2.630 - 3TET H52 127 2.045 2.258 2.367 - 3TET H53 128 1.840 2.383 2.355 - 3TET H54 129 1.743 2.407 2.506 - 3TET H55 130 1.761 2.252 2.439 - 3TET H56 131 2.310 2.596 2.494 - 3TET H57 132 2.401 2.376 2.429 - 4TET C67 133 2.113 2.132 2.510 - 4TET O7 134 2.131 2.118 2.632 - 4TET C68 135 2.194 2.043 2.417 - 4TET C69 136 2.206 2.082 2.285 - 4TET C70 137 2.260 2.000 2.187 - 4TET C71 138 2.315 1.875 2.220 - 4TET C72 139 2.362 1.789 2.110 - 4TET C73 140 2.471 1.702 2.128 - 4TET C74 141 2.503 1.612 2.027 - 4TET C75 142 2.429 1.606 1.905 - 4TET O8 143 2.455 1.518 1.801 - 4TET C76 144 2.547 1.415 1.813 - 4TET C77 145 2.319 1.687 1.893 - 4TET C78 146 2.286 1.777 1.991 - 4TET C79 147 2.563 1.708 2.245 - 4TET C80 148 2.610 1.590 2.302 - 4TET C81 149 2.706 1.594 2.402 - 4TET C82 150 2.748 1.714 2.458 - 4TET C83 151 2.702 1.837 2.402 - 4TET C84 152 2.605 1.833 2.295 - 4TET C85 153 2.754 1.968 2.460 - 4TET N4 154 2.639 2.057 2.497 - 4TET C86 155 2.822 2.035 2.351 - 4TET C87 156 2.307 1.840 2.350 - 4TET C88 157 2.244 1.918 2.447 - 4TET H58 158 2.173 2.183 2.266 - 4TET H59 159 2.244 2.032 2.084 - 4TET H60 160 2.583 1.540 2.033 - 4TET H61 161 2.651 1.446 1.822 - 4TET H62 162 2.539 1.351 1.723 - 4TET H63 163 2.523 1.349 1.897 - 4TET H64 164 2.253 1.679 1.808 - 4TET H65 165 2.203 1.844 1.980 - 4TET H66 166 2.566 1.501 2.258 - 4TET H67 167 2.731 1.494 2.435 - 4TET H68 168 2.823 1.712 2.536 - 4TET H69 169 2.578 1.928 2.251 - 4TET H70 170 2.821 1.943 2.543 - 4TET H71 171 2.612 2.135 2.438 - 4TET H72 172 2.877 2.123 2.387 - 4TET H73 173 2.756 2.072 2.272 - 4TET H74 174 2.896 1.974 2.299 - 4TET H75 175 2.349 1.748 2.389 - 4TET H76 176 2.234 1.874 2.546 - 5CAP C89 177 1.300 2.412 1.328 - 5CAP O9 178 1.323 2.321 1.442 - 5CAP H77 179 1.238 2.499 1.354 - 5CAP H78 180 1.253 2.356 1.246 - 5CAP H79 181 1.396 2.457 1.303 - 6CAP C90 182 2.415 2.137 2.851 - 6CAP C91 183 2.485 2.239 2.763 - 6CAP C92 184 2.603 2.303 2.845 - 6CAP C93 185 2.395 2.356 2.728 - 6CAP O10 186 2.521 2.185 2.635 - 6CAP C94 187 2.600 2.082 2.624 - 6CAP O11 188 2.646 2.015 2.716 - 6CAP H80 189 2.491 2.074 2.897 - 6CAP H81 190 2.344 2.080 2.790 - 6CAP H82 191 2.358 2.179 2.936 - 6CAP H83 192 2.674 2.227 2.880 - 6CAP H84 193 2.568 2.351 2.937 - 6CAP H85 194 2.659 2.372 2.782 - 6CAP H86 195 2.300 2.329 2.682 - 6CAP H87 196 2.369 2.414 2.817 - 6CAP H88 197 2.449 2.428 2.667 - 4.35521 4.35521 4.35521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274000.0 - 197 - 1TET C1 1 1.767 2.501 1.696 - 1TET O1 2 1.855 2.534 1.775 - 1TET C2 3 1.653 2.438 1.753 - 1TET C3 4 1.575 2.346 1.684 - 1TET C4 5 1.457 2.289 1.739 - 1TET C5 6 1.421 2.317 1.871 - 1TET C6 7 1.298 2.257 1.930 - 1TET C7 8 1.285 2.206 2.062 - 1TET C8 9 1.162 2.143 2.106 - 1TET C9 10 1.056 2.130 2.019 - 1TET O2 11 0.943 2.065 2.072 - 1TET C10 12 0.841 2.046 1.981 - 1TET C11 13 1.079 2.170 1.884 - 1TET C12 14 1.195 2.230 1.839 - 1TET C13 15 1.395 2.220 2.166 - 1TET C14 16 1.390 2.305 2.276 - 1TET C15 17 1.485 2.302 2.374 - 1TET C16 18 1.594 2.211 2.363 - 1TET C17 19 1.608 2.126 2.247 - 1TET C18 20 1.505 2.135 2.152 - 1TET C19 21 1.732 2.041 2.225 - 1TET N1 22 1.797 2.071 2.096 - 1TET C20 23 1.693 1.895 2.204 - 1TET C21 24 1.503 2.408 1.946 - 1TET C22 25 1.621 2.463 1.889 - 1TET H1 26 1.614 2.316 1.587 - 1TET H2 27 1.407 2.220 1.672 - 1TET H3 28 1.151 2.106 2.207 - 1TET H4 29 0.799 2.141 1.946 - 1TET H5 30 0.757 1.999 2.033 - 1TET H6 31 0.870 1.990 1.890 - 1TET H7 32 0.998 2.161 1.813 - 1TET H8 33 1.207 2.251 1.733 - 1TET H9 34 1.302 2.369 2.285 - 1TET H10 35 1.457 2.359 2.463 - 1TET H11 36 1.668 2.220 2.442 - 1TET H12 37 1.516 2.078 2.061 - 1TET H13 38 1.803 2.055 2.307 - 1TET H14 39 1.743 2.095 2.014 - 1TET H15 40 1.782 1.838 2.180 - 1TET H16 41 1.618 1.885 2.125 - 1TET H17 42 1.651 1.849 2.295 - 1TET H18 43 1.481 2.442 2.048 - 1TET H19 44 1.679 2.531 1.951 - 2TET C23 45 1.934 2.040 2.081 - 2TET O3 46 1.997 1.985 2.178 - 2TET C24 47 2.001 2.055 1.949 - 2TET C25 48 1.972 2.161 1.862 - 2TET C26 49 2.036 2.181 1.742 - 2TET C27 50 2.136 2.087 1.699 - 2TET C28 51 2.187 2.110 1.557 - 2TET C29 52 2.323 2.088 1.528 - 2TET C30 53 2.365 2.096 1.399 - 2TET C31 54 2.281 2.135 1.291 - 2TET O4 55 2.340 2.124 1.170 - 2TET C32 56 2.255 2.118 1.056 - 2TET C33 57 2.148 2.168 1.319 - 2TET C34 58 2.104 2.156 1.453 - 2TET C35 59 2.427 2.048 1.632 - 2TET C36 60 2.503 1.934 1.620 - 2TET C37 61 2.595 1.895 1.718 - 2TET C38 62 2.612 1.981 1.830 - 2TET C39 63 2.547 2.104 1.845 - 2TET C40 64 2.454 2.134 1.744 - 2TET C41 65 2.580 2.199 1.962 - 2TET N2 66 2.451 2.248 2.015 - 2TET C42 67 2.671 2.307 1.919 - 2TET C43 68 2.174 1.979 1.787 - 2TET C44 69 2.108 1.963 1.909 - 2TET H20 70 1.884 2.224 1.878 - 2TET H21 71 2.010 2.269 1.684 - 2TET H22 72 2.468 2.070 1.380 - 2TET H23 73 2.216 2.217 1.030 - 2TET H24 74 2.169 2.053 1.071 - 2TET H25 75 2.315 2.080 0.973 - 2TET H26 76 2.071 2.192 1.248 - 2TET H27 77 1.998 2.172 1.467 - 2TET H28 78 2.496 1.880 1.526 - 2TET H29 79 2.654 1.804 1.704 - 2TET H30 80 2.693 1.959 1.897 - 2TET H31 81 2.390 2.222 1.751 - 2TET H32 82 2.633 2.151 2.045 - 2TET H33 83 2.384 2.280 1.944 - 2TET H34 84 2.615 2.383 1.862 - 2TET H35 85 2.753 2.270 1.857 - 2TET H36 86 2.711 2.354 2.010 - 2TET H37 87 2.260 1.920 1.760 - 2TET H38 88 2.133 1.876 1.968 - 3TET C45 89 2.417 2.267 2.145 - 3TET O5 90 2.496 2.241 2.235 - 3TET C46 91 2.285 2.324 2.187 - 3TET C47 92 2.170 2.315 2.099 - 3TET C48 93 2.057 2.385 2.138 - 3TET C49 94 2.043 2.451 2.267 - 3TET C50 95 1.913 2.513 2.300 - 3TET C51 96 1.858 2.512 2.430 - 3TET C52 97 1.740 2.581 2.460 - 3TET C53 98 1.663 2.648 2.360 - 3TET O6 99 1.544 2.705 2.401 - 3TET C54 100 1.482 2.795 2.298 - 3TET C55 101 1.714 2.634 2.224 - 3TET C56 102 1.841 2.574 2.197 - 3TET C57 103 1.920 2.449 2.548 - 3TET C58 104 1.937 2.522 2.666 - 3TET C59 105 2.001 2.463 2.777 - 3TET C60 106 2.027 2.330 2.776 - 3TET C61 107 1.999 2.250 2.667 - 3TET C62 108 1.952 2.310 2.550 - 3TET C63 109 2.010 2.103 2.671 - 3TET N3 110 2.106 2.064 2.563 - 3TET C64 111 1.877 2.034 2.650 - 3TET C65 112 2.157 2.459 2.354 - 3TET C66 113 2.276 2.393 2.314 - 3TET H39 114 2.167 2.273 1.998 - 3TET H40 115 1.975 2.380 2.066 - 3TET H41 116 1.696 2.592 2.558 - 3TET H42 117 1.471 2.745 2.201 - 3TET H43 118 1.533 2.889 2.279 - 3TET H44 119 1.379 2.819 2.329 - 3TET H45 120 1.668 2.678 2.136 - 3TET H46 121 1.877 2.570 2.095 - 3TET H47 122 1.904 2.625 2.671 - 3TET H48 123 2.038 2.514 2.866 - 3TET H49 124 2.058 2.289 2.871 - 3TET H50 125 1.925 2.249 2.465 - 3TET H51 126 2.051 2.084 2.771 - 3TET H52 127 2.083 2.094 2.468 - 3TET H53 128 1.792 2.081 2.701 - 3TET H54 129 1.881 1.932 2.690 - 3TET H55 130 1.846 2.046 2.545 - 3TET H56 131 2.159 2.516 2.447 - 3TET H57 132 2.365 2.395 2.376 - 4TET C67 133 2.232 2.004 2.587 - 4TET O7 134 2.248 1.965 2.698 - 4TET C68 135 2.322 1.964 2.473 - 4TET C69 136 2.277 1.978 2.343 - 4TET C70 137 2.359 1.934 2.238 - 4TET C71 138 2.470 1.854 2.261 - 4TET C72 139 2.527 1.780 2.144 - 4TET C73 140 2.661 1.757 2.122 - 4TET C74 141 2.701 1.682 2.008 - 4TET C75 142 2.611 1.619 1.921 - 4TET O8 143 2.666 1.545 1.814 - 4TET C76 144 2.571 1.474 1.734 - 4TET C77 145 2.474 1.632 1.949 - 4TET C78 146 2.435 1.709 2.057 - 4TET C79 147 2.766 1.829 2.202 - 4TET C80 148 2.881 1.753 2.236 - 4TET C81 149 2.975 1.813 2.318 - 4TET C82 150 2.959 1.944 2.361 - 4TET C83 151 2.853 2.022 2.318 - 4TET C84 152 2.761 1.968 2.230 - 4TET C85 153 2.835 2.163 2.376 - 4TET N4 154 2.706 2.183 2.439 - 4TET C86 155 2.855 2.274 2.268 - 4TET C87 156 2.518 1.837 2.390 - 4TET C88 157 2.447 1.893 2.503 - 4TET H58 158 2.177 2.015 2.333 - 4TET H59 159 2.330 1.951 2.135 - 4TET H60 160 2.807 1.678 1.987 - 4TET H61 161 2.504 1.409 1.791 - 4TET H62 162 2.626 1.413 1.660 - 4TET H63 163 2.516 1.553 1.683 - 4TET H64 164 2.402 1.585 1.883 - 4TET H65 165 2.331 1.734 2.070 - 4TET H66 166 2.893 1.651 2.203 - 4TET H67 167 3.068 1.766 2.351 - 4TET H68 168 3.026 1.990 2.433 - 4TET H69 169 2.679 2.036 2.204 - 4TET H70 170 2.913 2.176 2.451 - 4TET H71 171 2.624 2.168 2.381 - 4TET H72 172 2.782 2.262 2.189 - 4TET H73 173 2.955 2.265 2.223 - 4TET H74 174 2.846 2.376 2.307 - 4TET H75 175 2.603 1.773 2.413 - 4TET H76 176 2.474 1.863 2.604 - 5CAP C89 177 1.896 2.556 1.503 - 5CAP O9 178 1.770 2.524 1.562 - 5CAP H77 179 1.976 2.498 1.549 - 5CAP H78 180 1.918 2.662 1.516 - 5CAP H79 181 1.888 2.525 1.398 - 6CAP C90 182 2.541 2.207 2.816 - 6CAP C91 183 2.513 2.313 2.709 - 6CAP C92 184 2.590 2.439 2.758 - 6CAP C93 185 2.365 2.346 2.698 - 6CAP O10 186 2.553 2.269 2.579 - 6CAP C94 187 2.685 2.232 2.561 - 6CAP O11 188 2.778 2.235 2.642 - 6CAP H80 189 2.519 2.109 2.774 - 6CAP H81 190 2.482 2.229 2.906 - 6CAP H82 191 2.646 2.204 2.846 - 6CAP H83 192 2.579 2.516 2.681 - 6CAP H84 193 2.697 2.418 2.774 - 6CAP H85 194 2.548 2.486 2.847 - 6CAP H86 195 2.359 2.429 2.628 - 6CAP H87 196 2.305 2.262 2.664 - 6CAP H88 197 2.322 2.389 2.789 - 4.35607 4.35607 4.35607 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284000.0 - 197 - 1TET C1 1 1.839 2.503 1.719 - 1TET O1 2 1.912 2.568 1.798 - 1TET C2 3 1.723 2.435 1.774 - 1TET C3 4 1.654 2.333 1.703 - 1TET C4 5 1.536 2.278 1.751 - 1TET C5 6 1.475 2.327 1.868 - 1TET C6 7 1.347 2.268 1.918 - 1TET C7 8 1.322 2.235 2.055 - 1TET C8 9 1.199 2.184 2.094 - 1TET C9 10 1.098 2.159 2.000 - 1TET O2 11 0.976 2.119 2.053 - 1TET C10 12 0.880 2.050 1.972 - 1TET C11 13 1.123 2.184 1.861 - 1TET C12 14 1.244 2.244 1.823 - 1TET C13 15 1.421 2.237 2.161 - 1TET C14 16 1.406 2.330 2.269 - 1TET C15 17 1.503 2.338 2.368 - 1TET C16 18 1.620 2.263 2.368 - 1TET C17 19 1.641 2.176 2.260 - 1TET C18 20 1.545 2.165 2.149 - 1TET C19 21 1.759 2.077 2.262 - 1TET N1 22 1.818 2.086 2.131 - 1TET C20 23 1.708 1.943 2.296 - 1TET C21 24 1.540 2.433 1.937 - 1TET C22 25 1.667 2.474 1.898 - 1TET H1 26 1.699 2.303 1.608 - 1TET H2 27 1.508 2.189 1.697 - 1TET H3 28 1.178 2.153 2.197 - 1TET H4 29 0.921 1.959 1.925 - 1TET H5 30 0.837 2.112 1.892 - 1TET H6 31 0.792 2.016 2.027 - 1TET H7 32 1.048 2.175 1.783 - 1TET H8 33 1.249 2.262 1.715 - 1TET H9 34 1.317 2.394 2.277 - 1TET H10 35 1.485 2.407 2.451 - 1TET H11 36 1.691 2.268 2.451 - 1TET H12 37 1.564 2.088 2.075 - 1TET H13 38 1.833 2.098 2.340 - 1TET H14 39 1.747 2.102 2.060 - 1TET H15 40 1.637 1.955 2.378 - 1TET H16 41 1.782 1.867 2.322 - 1TET H17 42 1.649 1.896 2.216 - 1TET H18 43 1.495 2.466 2.030 - 1TET H19 44 1.708 2.553 1.961 - 2TET C23 45 1.939 2.026 2.087 - 2TET O3 46 2.010 1.969 2.171 - 2TET C24 47 1.984 2.034 1.952 - 2TET C25 48 1.933 2.132 1.867 - 2TET C26 49 1.991 2.158 1.745 - 2TET C27 50 2.096 2.080 1.693 - 2TET C28 51 2.152 2.100 1.557 - 2TET C29 52 2.289 2.077 1.524 - 2TET C30 53 2.329 2.093 1.387 - 2TET C31 54 2.234 2.123 1.286 - 2TET O4 55 2.288 2.142 1.160 - 2TET C32 56 2.205 2.122 1.045 - 2TET C33 57 2.102 2.146 1.323 - 2TET C34 58 2.062 2.135 1.459 - 2TET C35 59 2.403 2.050 1.619 - 2TET C36 60 2.499 1.956 1.592 - 2TET C37 61 2.609 1.932 1.676 - 2TET C38 62 2.628 2.009 1.795 - 2TET C39 63 2.533 2.110 1.823 - 2TET C40 64 2.422 2.127 1.737 - 2TET C41 65 2.554 2.188 1.949 - 2TET N2 66 2.427 2.225 2.014 - 2TET C42 67 2.624 2.320 1.911 - 2TET C43 68 2.143 1.977 1.773 - 2TET C44 69 2.084 1.951 1.902 - 2TET H20 70 1.860 2.201 1.907 - 2TET H21 71 1.954 2.244 1.690 - 2TET H22 72 2.435 2.083 1.368 - 2TET H23 73 2.168 2.020 1.046 - 2TET H24 74 2.270 2.130 0.958 - 2TET H25 75 2.120 2.190 1.048 - 2TET H26 76 2.023 2.159 1.250 - 2TET H27 77 1.955 2.148 1.473 - 2TET H28 78 2.495 1.891 1.507 - 2TET H29 79 2.675 1.848 1.653 - 2TET H30 80 2.713 1.988 1.860 - 2TET H31 81 2.349 2.202 1.761 - 2TET H32 82 2.615 2.133 2.021 - 2TET H33 83 2.342 2.229 1.956 - 2TET H34 84 2.673 2.361 1.999 - 2TET H35 85 2.553 2.397 1.880 - 2TET H36 86 2.698 2.311 1.830 - 2TET H37 87 2.223 1.911 1.741 - 2TET H38 88 2.115 1.866 1.961 - 3TET C45 89 2.409 2.255 2.149 - 3TET O5 90 2.509 2.250 2.222 - 3TET C46 91 2.280 2.304 2.199 - 3TET C47 92 2.162 2.293 2.128 - 3TET C48 93 2.042 2.347 2.179 - 3TET C49 94 2.046 2.424 2.291 - 3TET C50 95 1.916 2.488 2.318 - 3TET C51 96 1.858 2.492 2.448 - 3TET C52 97 1.737 2.562 2.470 - 3TET C53 98 1.668 2.624 2.366 - 3TET O6 99 1.548 2.690 2.387 - 3TET C54 100 1.492 2.763 2.275 - 3TET C55 101 1.726 2.616 2.242 - 3TET C56 102 1.850 2.556 2.218 - 3TET C57 103 1.916 2.426 2.565 - 3TET C58 104 1.942 2.499 2.682 - 3TET C59 105 2.000 2.432 2.789 - 3TET C60 106 2.038 2.299 2.782 - 3TET C61 107 2.010 2.225 2.667 - 3TET C62 108 1.960 2.293 2.557 - 3TET C63 109 2.052 2.081 2.671 - 3TET N3 110 2.130 2.051 2.555 - 3TET C64 111 1.928 1.989 2.666 - 3TET C65 112 2.161 2.434 2.363 - 3TET C66 113 2.282 2.382 2.318 - 3TET H39 114 2.168 2.245 2.031 - 3TET H40 115 1.956 2.327 2.117 - 3TET H41 116 1.693 2.571 2.569 - 3TET H42 117 1.388 2.797 2.288 - 3TET H43 118 1.488 2.708 2.181 - 3TET H44 119 1.559 2.847 2.263 - 3TET H45 120 1.695 2.669 2.153 - 3TET H46 121 1.895 2.566 2.119 - 3TET H47 122 1.914 2.603 2.684 - 3TET H48 123 2.010 2.500 2.873 - 3TET H49 124 2.085 2.256 2.870 - 3TET H50 125 1.940 2.238 2.466 - 3TET H51 126 2.105 2.063 2.765 - 3TET H52 127 2.082 2.044 2.465 - 3TET H53 128 1.867 2.018 2.580 - 3TET H54 129 1.870 2.002 2.758 - 3TET H55 130 1.953 1.883 2.653 - 3TET H56 131 2.161 2.486 2.459 - 3TET H57 132 2.373 2.403 2.374 - 4TET C67 133 2.244 1.963 2.570 - 4TET O7 134 2.284 1.937 2.685 - 4TET C68 135 2.310 1.907 2.454 - 4TET C69 136 2.276 1.969 2.328 - 4TET C70 137 2.344 1.920 2.217 - 4TET C71 138 2.445 1.823 2.223 - 4TET C72 139 2.517 1.777 2.102 - 4TET C73 140 2.657 1.767 2.099 - 4TET C74 141 2.713 1.717 1.975 - 4TET C75 142 2.632 1.669 1.870 - 4TET O8 143 2.696 1.605 1.768 - 4TET C76 144 2.629 1.496 1.709 - 4TET C77 145 2.491 1.681 1.881 - 4TET C78 146 2.439 1.731 1.996 - 4TET C79 147 2.749 1.820 2.207 - 4TET C80 148 2.849 1.737 2.262 - 4TET C81 149 2.937 1.782 2.354 - 4TET C82 150 2.925 1.920 2.399 - 4TET C83 151 2.820 2.000 2.356 - 4TET C84 152 2.730 1.949 2.263 - 4TET C85 153 2.800 2.137 2.422 - 4TET N4 154 2.659 2.162 2.453 - 4TET C86 155 2.853 2.236 2.332 - 4TET C87 156 2.472 1.765 2.350 - 4TET C88 157 2.402 1.810 2.467 - 4TET H58 158 2.206 2.051 2.314 - 4TET H59 159 2.333 1.973 2.123 - 4TET H60 160 2.820 1.703 1.966 - 4TET H61 161 2.543 1.526 1.648 - 4TET H62 162 2.590 1.427 1.785 - 4TET H63 163 2.699 1.443 1.644 - 4TET H64 164 2.427 1.645 1.802 - 4TET H65 165 2.332 1.744 2.000 - 4TET H66 166 2.846 1.635 2.225 - 4TET H67 167 3.018 1.718 2.388 - 4TET H68 168 2.999 1.947 2.474 - 4TET H69 169 2.650 2.009 2.218 - 4TET H70 170 2.857 2.133 2.514 - 4TET H71 171 2.589 2.171 2.379 - 4TET H72 172 2.799 2.239 2.236 - 4TET H73 173 2.959 2.222 2.314 - 4TET H74 174 2.839 2.336 2.375 - 4TET H75 175 2.546 1.685 2.357 - 4TET H76 176 2.428 1.775 2.567 - 5CAP C89 177 1.957 2.566 1.522 - 5CAP O9 178 1.865 2.482 1.590 - 5CAP H77 179 2.056 2.539 1.558 - 5CAP H78 180 1.936 2.672 1.537 - 5CAP H79 181 1.952 2.546 1.414 - 6CAP C90 182 2.562 2.487 2.723 - 6CAP C91 183 2.464 2.372 2.683 - 6CAP C92 184 2.326 2.431 2.651 - 6CAP C93 185 2.443 2.278 2.808 - 6CAP O10 186 2.504 2.290 2.575 - 6CAP C94 187 2.626 2.231 2.567 - 6CAP O11 188 2.703 2.229 2.662 - 6CAP H80 189 2.521 2.557 2.797 - 6CAP H81 190 2.581 2.546 2.632 - 6CAP H82 191 2.659 2.449 2.754 - 6CAP H83 192 2.276 2.473 2.739 - 6CAP H84 193 2.263 2.349 2.613 - 6CAP H85 194 2.328 2.509 2.575 - 6CAP H86 195 2.533 2.222 2.833 - 6CAP H87 196 2.414 2.334 2.898 - 6CAP H88 197 2.364 2.204 2.791 - 4.34358 4.34358 4.34358 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294000.0 - 197 - 1TET C1 1 2.014 2.495 1.840 - 1TET O1 2 2.084 2.398 1.817 - 1TET C2 3 1.872 2.470 1.845 - 1TET C3 4 1.822 2.378 1.754 - 1TET C4 5 1.688 2.345 1.748 - 1TET C5 6 1.595 2.394 1.846 - 1TET C6 7 1.457 2.364 1.849 - 1TET C7 8 1.384 2.323 1.963 - 1TET C8 9 1.241 2.301 1.953 - 1TET C9 10 1.169 2.333 1.839 - 1TET O2 11 1.034 2.319 1.825 - 1TET C10 12 0.959 2.226 1.906 - 1TET C11 13 1.238 2.385 1.735 - 1TET C12 14 1.382 2.399 1.734 - 1TET C13 15 1.440 2.300 2.094 - 1TET C14 16 1.398 2.363 2.207 - 1TET C15 17 1.458 2.335 2.330 - 1TET C16 18 1.556 2.239 2.343 - 1TET C17 19 1.600 2.174 2.226 - 1TET C18 20 1.544 2.208 2.101 - 1TET C19 21 1.698 2.055 2.242 - 1TET N1 22 1.762 2.016 2.118 - 1TET C20 23 1.633 1.933 2.303 - 1TET C21 24 1.642 2.489 1.932 - 1TET C22 25 1.777 2.527 1.939 - 1TET H1 26 1.887 2.331 1.681 - 1TET H2 27 1.655 2.279 1.667 - 1TET H3 28 1.184 2.260 2.036 - 1TET H4 29 0.990 2.121 1.893 - 1TET H5 30 0.855 2.226 1.877 - 1TET H6 31 0.965 2.254 2.012 - 1TET H7 32 1.180 2.412 1.647 - 1TET H8 33 1.428 2.430 1.641 - 1TET H9 34 1.311 2.427 2.197 - 1TET H10 35 1.415 2.383 2.418 - 1TET H11 36 1.599 2.210 2.438 - 1TET H12 37 1.590 2.157 2.017 - 1TET H13 38 1.776 2.090 2.310 - 1TET H14 39 1.712 2.027 2.030 - 1TET H15 40 1.606 1.955 2.407 - 1TET H16 41 1.703 1.849 2.295 - 1TET H17 42 1.541 1.906 2.251 - 1TET H18 43 1.572 2.526 2.007 - 1TET H19 44 1.819 2.603 2.006 - 2TET C23 45 1.897 1.982 2.109 - 2TET O3 46 1.959 1.949 2.210 - 2TET C24 47 1.957 1.966 1.974 - 2TET C25 48 1.897 2.033 1.864 - 2TET C26 49 1.952 2.021 1.738 - 2TET C27 50 2.067 1.939 1.711 - 2TET C28 51 2.120 1.935 1.569 - 2TET C29 52 2.259 1.943 1.547 - 2TET C30 53 2.306 1.944 1.412 - 2TET C31 54 2.218 1.930 1.307 - 2TET O4 55 2.271 1.925 1.181 - 2TET C32 56 2.205 1.835 1.090 - 2TET C33 57 2.081 1.919 1.336 - 2TET C34 58 2.033 1.925 1.464 - 2TET C35 59 2.359 1.982 1.653 - 2TET C36 60 2.487 1.917 1.644 - 2TET C37 61 2.594 1.960 1.726 - 2TET C38 62 2.575 2.063 1.821 - 2TET C39 63 2.458 2.134 1.823 - 2TET C40 64 2.345 2.087 1.740 - 2TET C41 65 2.447 2.259 1.909 - 2TET N2 66 2.323 2.256 1.980 - 2TET C42 67 2.453 2.383 1.823 - 2TET C43 68 2.120 1.864 1.817 - 2TET C44 69 2.077 1.892 1.946 - 2TET H20 70 1.813 2.102 1.870 - 2TET H21 71 1.916 2.085 1.658 - 2TET H22 72 2.413 1.950 1.393 - 2TET H23 73 2.166 1.745 1.139 - 2TET H24 74 2.274 1.809 1.010 - 2TET H25 75 2.113 1.872 1.043 - 2TET H26 76 2.015 1.911 1.250 - 2TET H27 77 1.926 1.910 1.473 - 2TET H28 78 2.501 1.834 1.575 - 2TET H29 79 2.693 1.917 1.713 - 2TET H30 80 2.664 2.095 1.875 - 2TET H31 81 2.250 2.142 1.746 - 2TET H32 82 2.535 2.265 1.973 - 2TET H33 83 2.239 2.265 1.924 - 2TET H34 84 2.418 2.472 1.876 - 2TET H35 85 2.383 2.366 1.740 - 2TET H36 86 2.555 2.398 1.785 - 2TET H37 87 2.207 1.799 1.814 - 2TET H38 88 2.128 1.843 2.028 - 3TET C45 89 2.308 2.262 2.118 - 3TET O5 90 2.407 2.245 2.184 - 3TET C46 91 2.178 2.304 2.189 - 3TET C47 92 2.049 2.313 2.132 - 3TET C48 93 1.941 2.357 2.204 - 3TET C49 94 1.948 2.402 2.333 - 3TET C50 95 1.834 2.449 2.409 - 3TET C51 96 1.820 2.440 2.551 - 3TET C52 97 1.715 2.514 2.610 - 3TET C53 98 1.627 2.596 2.540 - 3TET O6 99 1.534 2.666 2.615 - 3TET C54 100 1.437 2.741 2.536 - 3TET C55 101 1.645 2.609 2.405 - 3TET C56 102 1.742 2.535 2.342 - 3TET C57 103 1.894 2.343 2.637 - 3TET C58 104 1.958 2.378 2.754 - 3TET C59 105 2.015 2.281 2.833 - 3TET C60 106 2.015 2.147 2.797 - 3TET C61 107 1.964 2.109 2.675 - 3TET C62 108 1.903 2.204 2.592 - 3TET C63 109 1.982 1.971 2.621 - 3TET N3 110 2.089 1.976 2.512 - 3TET C64 111 1.854 1.921 2.555 - 3TET C65 112 2.075 2.410 2.389 - 3TET C66 113 2.187 2.359 2.319 - 3TET H39 114 2.032 2.272 2.034 - 3TET H40 115 1.844 2.361 2.156 - 3TET H41 116 1.688 2.507 2.716 - 3TET H42 117 1.381 2.668 2.478 - 3TET H43 118 1.487 2.818 2.476 - 3TET H44 119 1.367 2.784 2.607 - 3TET H45 120 1.593 2.680 2.343 - 3TET H46 121 1.753 2.560 2.237 - 3TET H47 122 1.956 2.482 2.785 - 3TET H48 123 2.063 2.313 2.925 - 3TET H49 124 2.070 2.078 2.860 - 3TET H50 125 1.873 2.183 2.490 - 3TET H51 126 2.010 1.903 2.701 - 3TET H52 127 2.063 1.981 2.414 - 3TET H53 128 1.849 1.964 2.455 - 3TET H54 129 1.766 1.948 2.615 - 3TET H55 130 1.861 1.812 2.551 - 3TET H56 131 2.066 2.446 2.491 - 3TET H57 132 2.279 2.360 2.375 - 4TET C67 133 2.228 1.956 2.539 - 4TET O7 134 2.263 1.943 2.660 - 4TET C68 135 2.319 1.946 2.423 - 4TET C69 136 2.274 1.959 2.289 - 4TET C70 137 2.358 1.936 2.180 - 4TET C71 138 2.487 1.887 2.202 - 4TET C72 139 2.567 1.832 2.091 - 4TET C73 140 2.707 1.839 2.074 - 4TET C74 141 2.780 1.765 1.970 - 4TET C75 142 2.706 1.684 1.883 - 4TET O8 143 2.778 1.614 1.792 - 4TET C76 144 2.718 1.519 1.713 - 4TET C77 145 2.567 1.676 1.899 - 4TET C78 146 2.499 1.752 2.000 - 4TET C79 147 2.784 1.933 2.150 - 4TET C80 148 2.910 1.893 2.195 - 4TET C81 149 3.000 1.990 2.245 - 4TET C82 150 2.960 2.118 2.269 - 4TET C83 151 2.827 2.158 2.245 - 4TET C84 152 2.740 2.064 2.183 - 4TET C85 153 2.785 2.302 2.278 - 4TET N4 154 2.660 2.287 2.353 - 4TET C86 155 2.760 2.391 2.157 - 4TET C87 156 2.529 1.866 2.332 - 4TET C88 157 2.448 1.900 2.440 - 4TET H58 158 2.174 1.998 2.272 - 4TET H59 159 2.330 1.967 2.080 - 4TET H60 160 2.887 1.765 1.954 - 4TET H61 161 2.627 1.554 1.666 - 4TET H62 162 2.697 1.430 1.773 - 4TET H63 163 2.794 1.492 1.639 - 4TET H64 164 2.506 1.615 1.834 - 4TET H65 165 2.390 1.740 2.000 - 4TET H66 166 2.955 1.796 2.178 - 4TET H67 167 3.099 1.955 2.276 - 4TET H68 168 3.017 2.195 2.320 - 4TET H69 169 2.641 2.097 2.156 - 4TET H70 170 2.864 2.347 2.339 - 4TET H71 171 2.572 2.267 2.305 - 4TET H72 172 2.779 2.494 2.190 - 4TET H73 173 2.664 2.366 2.111 - 4TET H74 174 2.831 2.372 2.077 - 4TET H75 175 2.623 1.817 2.349 - 4TET H76 176 2.488 1.881 2.539 - 5CAP C89 177 2.191 2.655 1.870 - 5CAP O9 178 2.050 2.620 1.882 - 5CAP H77 179 2.240 2.599 1.950 - 5CAP H78 180 2.203 2.762 1.888 - 5CAP H79 181 2.234 2.623 1.776 - 6CAP C90 182 2.501 2.195 2.744 - 6CAP C91 183 2.484 2.330 2.664 - 6CAP C92 184 2.550 2.454 2.721 - 6CAP C93 185 2.336 2.357 2.661 - 6CAP O10 186 2.521 2.321 2.527 - 6CAP C94 187 2.646 2.297 2.490 - 6CAP O11 188 2.738 2.282 2.569 - 6CAP H80 189 2.603 2.173 2.777 - 6CAP H81 190 2.468 2.114 2.679 - 6CAP H82 191 2.436 2.205 2.832 - 6CAP H83 192 2.578 2.535 2.652 - 6CAP H84 193 2.648 2.431 2.765 - 6CAP H85 194 2.491 2.495 2.803 - 6CAP H86 195 2.313 2.451 2.608 - 6CAP H87 196 2.274 2.276 2.624 - 6CAP H88 197 2.303 2.380 2.763 - 4.34787 4.34787 4.34787 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 0.0 - 197 - 1TET C1 1 1.943 2.303 1.693 - 1TET O1 2 2.044 2.307 1.764 - 1TET C2 3 1.807 2.326 1.754 - 1TET C3 4 1.690 2.296 1.682 - 1TET C4 5 1.563 2.314 1.733 - 1TET C5 6 1.549 2.372 1.860 - 1TET C6 7 1.414 2.407 1.911 - 1TET C7 8 1.364 2.379 2.044 - 1TET C8 9 1.233 2.418 2.078 - 1TET C9 10 1.155 2.484 1.991 - 1TET O2 11 1.033 2.523 2.044 - 1TET C10 12 0.966 2.636 1.980 - 1TET C11 13 1.203 2.509 1.865 - 1TET C12 14 1.329 2.474 1.823 - 1TET C13 15 1.444 2.310 2.157 - 1TET C14 16 1.444 2.356 2.289 - 1TET C15 17 1.509 2.290 2.385 - 1TET C16 18 1.586 2.172 2.356 - 1TET C17 19 1.587 2.121 2.225 - 1TET C18 20 1.515 2.191 2.127 - 1TET C19 21 1.654 1.984 2.196 - 1TET N1 22 1.737 1.979 2.072 - 1TET C20 23 1.547 1.878 2.189 - 1TET C21 24 1.666 2.411 1.931 - 1TET C22 25 1.791 2.391 1.877 - 1TET H1 26 1.694 2.260 1.580 - 1TET H2 27 1.475 2.289 1.674 - 1TET H3 28 1.210 2.413 2.184 - 1TET H4 29 1.020 2.731 1.983 - 1TET H5 30 0.877 2.651 2.042 - 1TET H6 31 0.932 2.613 1.879 - 1TET H7 32 1.144 2.558 1.789 - 1TET H8 33 1.355 2.495 1.720 - 1TET H9 34 1.385 2.443 2.315 - 1TET H10 35 1.498 2.317 2.490 - 1TET H11 36 1.638 2.123 2.438 - 1TET H12 37 1.512 2.153 2.025 - 1TET H13 38 1.710 1.955 2.285 - 1TET H14 39 1.687 1.990 1.984 - 1TET H15 40 1.498 1.878 2.286 - 1TET H16 41 1.594 1.782 2.165 - 1TET H17 42 1.470 1.905 2.116 - 1TET H18 43 1.667 2.459 2.029 - 1TET H19 44 1.881 2.414 1.934 - 2TET C23 45 1.875 1.961 2.073 - 2TET O3 46 1.931 1.949 2.183 - 2TET C24 47 1.956 1.963 1.951 - 2TET C25 48 1.898 2.000 1.830 - 2TET C26 49 1.968 1.982 1.711 - 2TET C27 50 2.107 1.933 1.708 - 2TET C28 51 2.170 1.910 1.580 - 2TET C29 52 2.304 1.940 1.544 - 2TET C30 53 2.350 1.913 1.415 - 2TET C31 54 2.266 1.851 1.322 - 2TET O4 55 2.323 1.808 1.206 - 2TET C32 56 2.242 1.773 1.097 - 2TET C33 57 2.129 1.820 1.355 - 2TET C34 58 2.087 1.853 1.483 - 2TET C35 59 2.402 2.002 1.637 - 2TET C36 60 2.531 1.945 1.661 - 2TET C37 61 2.623 2.003 1.750 - 2TET C38 62 2.584 2.124 1.813 - 2TET C39 63 2.457 2.180 1.796 - 2TET C40 64 2.370 2.121 1.709 - 2TET C41 65 2.413 2.311 1.875 - 2TET N2 66 2.298 2.287 1.958 - 2TET C42 67 2.383 2.425 1.775 - 2TET C43 68 2.167 1.908 1.833 - 2TET C44 69 2.092 1.922 1.951 - 2TET H20 70 1.795 2.036 1.828 - 2TET H21 71 1.908 2.000 1.623 - 2TET H22 72 2.451 1.944 1.392 - 2TET H23 73 2.187 1.680 1.116 - 2TET H24 74 2.304 1.768 1.007 - 2TET H25 75 2.171 1.854 1.078 - 2TET H26 76 2.054 1.778 1.289 - 2TET H27 77 1.987 1.818 1.505 - 2TET H28 78 2.554 1.850 1.615 - 2TET H29 79 2.726 1.970 1.760 - 2TET H30 80 2.656 2.181 1.873 - 2TET H31 81 2.272 2.167 1.698 - 2TET H32 82 2.495 2.355 1.933 - 2TET H33 83 2.208 2.299 1.911 - 2TET H34 84 2.477 2.459 1.731 - 2TET H35 85 2.337 2.514 1.820 - 2TET H36 86 2.327 2.396 1.686 - 2TET H37 87 2.268 1.868 1.834 - 2TET H38 88 2.135 1.892 2.046 - 3TET C45 89 2.292 2.277 2.093 - 3TET O5 90 2.401 2.259 2.155 - 3TET C46 91 2.169 2.302 2.174 - 3TET C47 92 2.037 2.301 2.124 - 3TET C48 93 1.930 2.354 2.194 - 3TET C49 94 1.947 2.411 2.323 - 3TET C50 95 1.830 2.471 2.395 - 3TET C51 96 1.811 2.456 2.531 - 3TET C52 97 1.707 2.533 2.591 - 3TET C53 98 1.626 2.620 2.520 - 3TET O6 99 1.522 2.677 2.588 - 3TET C54 100 1.411 2.737 2.524 - 3TET C55 101 1.643 2.631 2.383 - 3TET C56 102 1.742 2.554 2.317 - 3TET C57 103 1.888 2.366 2.619 - 3TET C58 104 1.928 2.402 2.751 - 3TET C59 105 1.985 2.308 2.841 - 3TET C60 106 2.015 2.182 2.787 - 3TET C61 107 1.987 2.142 2.656 - 3TET C62 108 1.922 2.237 2.577 - 3TET C63 109 2.014 2.002 2.602 - 3TET N3 110 2.126 1.998 2.505 - 3TET C64 111 1.891 1.936 2.541 - 3TET C65 112 2.075 2.416 2.372 - 3TET C66 113 2.183 2.363 2.300 - 3TET H39 114 2.016 2.274 2.021 - 3TET H40 115 1.831 2.360 2.149 - 3TET H41 116 1.698 2.533 2.699 - 3TET H42 117 1.426 2.825 2.462 - 3TET H43 118 1.342 2.765 2.604 - 3TET H44 119 1.366 2.666 2.455 - 3TET H45 120 1.582 2.697 2.322 - 3TET H46 121 1.759 2.569 2.211 - 3TET H47 122 1.917 2.506 2.780 - 3TET H48 123 2.016 2.335 2.941 - 3TET H49 124 2.068 2.107 2.846 - 3TET H50 125 1.891 2.209 2.477 - 3TET H51 126 2.035 1.941 2.690 - 3TET H52 127 2.114 2.061 2.425 - 3TET H53 128 1.805 1.959 2.604 - 3TET H54 129 1.900 1.827 2.540 - 3TET H55 130 1.877 1.964 2.437 - 3TET H56 131 2.109 2.454 2.469 - 3TET H57 132 2.284 2.376 2.338 - 4TET C67 133 2.245 1.942 2.523 - 4TET O7 134 2.246 1.857 2.610 - 4TET C68 135 2.334 1.940 2.410 - 4TET C69 136 2.302 1.969 2.274 - 4TET C70 137 2.392 1.946 2.165 - 4TET C71 138 2.514 1.891 2.192 - 4TET C72 139 2.614 1.857 2.088 - 4TET C73 140 2.747 1.900 2.090 - 4TET C74 141 2.832 1.857 1.986 - 4TET C75 142 2.791 1.758 1.893 - 4TET O8 143 2.884 1.729 1.796 - 4TET C76 144 2.839 1.650 1.687 - 4TET C77 145 2.658 1.709 1.897 - 4TET C78 146 2.571 1.767 1.985 - 4TET C79 147 2.803 2.002 2.185 - 4TET C80 148 2.923 1.971 2.251 - 4TET C81 149 2.980 2.057 2.344 - 4TET C82 150 2.902 2.173 2.379 - 4TET C83 151 2.785 2.210 2.314 - 4TET C84 152 2.738 2.119 2.220 - 4TET C85 153 2.701 2.339 2.346 - 4TET N4 154 2.566 2.289 2.386 - 4TET C86 155 2.683 2.431 2.224 - 4TET C87 156 2.552 1.854 2.327 - 4TET C88 157 2.459 1.874 2.429 - 4TET H58 158 2.202 2.001 2.246 - 4TET H59 159 2.360 1.973 2.065 - 4TET H60 160 2.931 1.901 1.978 - 4TET H61 161 2.825 1.543 1.709 - 4TET H62 162 2.907 1.655 1.602 - 4TET H63 163 2.739 1.680 1.653 - 4TET H64 164 2.625 1.627 1.833 - 4TET H65 165 2.466 1.740 1.992 - 4TET H66 166 2.974 1.876 2.239 - 4TET H67 167 3.071 2.035 2.399 - 4TET H68 168 2.935 2.240 2.458 - 4TET H69 169 2.641 2.141 2.178 - 4TET H70 170 2.746 2.401 2.424 - 4TET H71 171 2.491 2.288 2.318 - 4TET H72 172 2.781 2.468 2.193 - 4TET H73 173 2.625 2.520 2.249 - 4TET H74 174 2.634 2.384 2.138 - 4TET H75 175 2.649 1.809 2.350 - 4TET H76 176 2.491 1.838 2.526 - 5CAP C89 177 2.067 2.278 1.492 - 5CAP O9 178 1.943 2.274 1.561 - 5CAP H77 179 2.121 2.185 1.511 - 5CAP H78 180 2.125 2.365 1.523 - 5CAP H79 181 2.055 2.289 1.384 - 6CAP C90 182 2.673 2.262 2.843 - 6CAP C91 183 2.550 2.237 2.752 - 6CAP C92 184 2.439 2.316 2.810 - 6CAP C93 185 2.519 2.089 2.753 - 6CAP O10 186 2.601 2.283 2.628 - 6CAP C94 187 2.518 2.267 2.515 - 6CAP O11 188 2.397 2.237 2.518 - 6CAP H80 189 2.649 2.235 2.946 - 6CAP H81 190 2.699 2.368 2.839 - 6CAP H82 191 2.761 2.208 2.807 - 6CAP H83 192 2.426 2.297 2.917 - 6CAP H84 193 2.344 2.290 2.764 - 6CAP H85 194 2.463 2.423 2.805 - 6CAP H86 195 2.503 2.053 2.855 - 6CAP H87 196 2.429 2.064 2.695 - 6CAP H88 197 2.604 2.038 2.707 - 4.31876 4.31876 4.31876 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2000.0 - 197 - 1TET C1 1 1.883 2.418 1.670 - 1TET O1 2 1.964 2.450 1.755 - 1TET C2 3 1.748 2.409 1.719 - 1TET C3 4 1.653 2.331 1.646 - 1TET C4 5 1.520 2.322 1.691 - 1TET C5 6 1.476 2.389 1.806 - 1TET C6 7 1.332 2.374 1.847 - 1TET C7 8 1.290 2.362 1.985 - 1TET C8 9 1.155 2.366 2.017 - 1TET C9 10 1.059 2.379 1.920 - 1TET O2 11 0.928 2.365 1.953 - 1TET C10 12 0.838 2.289 1.875 - 1TET C11 13 1.097 2.396 1.787 - 1TET C12 14 1.231 2.390 1.750 - 1TET C13 15 1.380 2.350 2.100 - 1TET C14 16 1.363 2.432 2.210 - 1TET C15 17 1.444 2.417 2.322 - 1TET C16 18 1.549 2.319 2.324 - 1TET C17 19 1.565 2.233 2.213 - 1TET C18 20 1.480 2.254 2.103 - 1TET C19 21 1.668 2.128 2.220 - 1TET N1 22 1.741 2.127 2.094 - 1TET C20 23 1.609 1.985 2.244 - 1TET C21 24 1.566 2.472 1.868 - 1TET C22 25 1.702 2.483 1.830 - 1TET H1 26 1.688 2.282 1.556 - 1TET H2 27 1.454 2.255 1.637 - 1TET H3 28 1.130 2.348 2.122 - 1TET H4 29 0.802 2.330 1.780 - 1TET H5 30 0.747 2.268 1.930 - 1TET H6 31 0.879 2.191 1.847 - 1TET H7 32 1.023 2.417 1.710 - 1TET H8 33 1.248 2.400 1.644 - 1TET H9 34 1.285 2.508 2.217 - 1TET H10 35 1.421 2.467 2.415 - 1TET H11 36 1.601 2.305 2.419 - 1TET H12 37 1.505 2.191 2.018 - 1TET H13 38 1.737 2.137 2.304 - 1TET H14 39 1.687 2.118 2.008 - 1TET H15 40 1.536 1.963 2.165 - 1TET H16 41 1.557 1.977 2.340 - 1TET H17 42 1.688 1.910 2.238 - 1TET H18 43 1.537 2.526 1.958 - 1TET H19 44 1.768 2.539 1.894 - 2TET C23 45 1.874 2.085 2.094 - 2TET O3 46 1.936 2.065 2.197 - 2TET C24 47 1.941 2.051 1.967 - 2TET C25 48 1.897 2.114 1.849 - 2TET C26 49 1.956 2.086 1.724 - 2TET C27 50 2.070 2.003 1.714 - 2TET C28 51 2.126 1.963 1.584 - 2TET C29 52 2.269 1.959 1.570 - 2TET C30 53 2.325 1.902 1.455 - 2TET C31 54 2.239 1.855 1.351 - 2TET O4 55 2.287 1.806 1.236 - 2TET C32 56 2.414 1.740 1.222 - 2TET C33 57 2.105 1.860 1.363 - 2TET C34 58 2.042 1.913 1.477 - 2TET C35 59 2.359 2.013 1.670 - 2TET C36 60 2.473 1.938 1.717 - 2TET C37 61 2.554 1.992 1.812 - 2TET C38 62 2.547 2.131 1.845 - 2TET C39 63 2.434 2.207 1.799 - 2TET C40 64 2.343 2.148 1.710 - 2TET C41 65 2.421 2.354 1.854 - 2TET N2 66 2.301 2.355 1.935 - 2TET C42 67 2.419 2.450 1.740 - 2TET C43 68 2.112 1.942 1.835 - 2TET C44 69 2.051 1.962 1.963 - 2TET H20 70 1.810 2.180 1.854 - 2TET H21 71 1.918 2.134 1.635 - 2TET H22 72 2.432 1.894 1.438 - 2TET H23 73 2.487 1.810 1.180 - 2TET H24 74 2.392 1.663 1.147 - 2TET H25 75 2.459 1.697 1.312 - 2TET H26 76 2.049 1.802 1.291 - 2TET H27 77 1.935 1.922 1.489 - 2TET H28 78 2.484 1.837 1.678 - 2TET H29 79 2.637 1.932 1.851 - 2TET H30 80 2.623 2.170 1.913 - 2TET H31 81 2.257 2.209 1.684 - 2TET H32 82 2.510 2.374 1.913 - 2TET H33 83 2.220 2.404 1.894 - 2TET H34 84 2.436 2.551 1.780 - 2TET H35 85 2.325 2.454 1.684 - 2TET H36 86 2.499 2.427 1.672 - 2TET H37 87 2.193 1.869 1.830 - 2TET H38 88 2.087 1.917 2.055 - 3TET C45 89 2.303 2.324 2.067 - 3TET O5 90 2.411 2.293 2.118 - 3TET C46 91 2.193 2.364 2.155 - 3TET C47 92 2.071 2.392 2.100 - 3TET C48 93 1.962 2.434 2.186 - 3TET C49 94 1.980 2.457 2.327 - 3TET C50 95 1.871 2.514 2.407 - 3TET C51 96 1.854 2.487 2.545 - 3TET C52 97 1.759 2.565 2.618 - 3TET C53 98 1.674 2.657 2.550 - 3TET O6 99 1.570 2.715 2.620 - 3TET C54 100 1.476 2.620 2.686 - 3TET C55 101 1.686 2.681 2.412 - 3TET C56 102 1.786 2.611 2.342 - 3TET C57 103 1.933 2.384 2.621 - 3TET C58 104 1.996 2.418 2.740 - 3TET C59 105 2.066 2.320 2.816 - 3TET C60 106 2.076 2.187 2.775 - 3TET C61 107 2.007 2.144 2.655 - 3TET C62 108 1.942 2.249 2.580 - 3TET C63 109 2.010 2.001 2.614 - 3TET N3 110 2.118 1.978 2.512 - 3TET C64 111 1.878 1.947 2.556 - 3TET C65 112 2.109 2.441 2.372 - 3TET C66 113 2.214 2.394 2.292 - 3TET H39 114 2.042 2.380 1.996 - 3TET H40 115 1.863 2.443 2.144 - 3TET H41 116 1.748 2.551 2.725 - 3TET H42 117 1.413 2.561 2.619 - 3TET H43 118 1.409 2.680 2.748 - 3TET H44 119 1.524 2.558 2.761 - 3TET H45 120 1.631 2.755 2.355 - 3TET H46 121 1.819 2.632 2.242 - 3TET H47 122 1.988 2.523 2.767 - 3TET H48 123 2.120 2.346 2.907 - 3TET H49 124 2.117 2.107 2.837 - 3TET H50 125 1.885 2.219 2.492 - 3TET H51 126 2.028 1.936 2.700 - 3TET H52 127 2.104 2.034 2.428 - 3TET H53 128 1.885 1.838 2.550 - 3TET H54 129 1.857 1.987 2.456 - 3TET H55 130 1.796 1.980 2.621 - 3TET H56 131 2.135 2.457 2.475 - 3TET H57 132 2.308 2.375 2.341 - 4TET C67 133 2.237 1.915 2.538 - 4TET O7 134 2.249 1.849 2.643 - 4TET C68 135 2.346 1.898 2.434 - 4TET C69 136 2.329 1.950 2.306 - 4TET C70 137 2.409 1.914 2.194 - 4TET C71 138 2.517 1.828 2.217 - 4TET C72 139 2.598 1.794 2.095 - 4TET C73 140 2.731 1.841 2.071 - 4TET C74 141 2.809 1.769 1.977 - 4TET C75 142 2.743 1.675 1.896 - 4TET O8 143 2.802 1.605 1.790 - 4TET C76 144 2.942 1.630 1.748 - 4TET C77 145 2.613 1.649 1.910 - 4TET C78 146 2.545 1.704 2.012 - 4TET C79 147 2.788 1.940 2.167 - 4TET C80 148 2.918 1.915 2.213 - 4TET C81 149 2.973 1.995 2.309 - 4TET C82 150 2.906 2.109 2.341 - 4TET C83 151 2.784 2.149 2.286 - 4TET C84 152 2.724 2.060 2.195 - 4TET C85 153 2.721 2.281 2.321 - 4TET N4 154 2.589 2.260 2.356 - 4TET C86 155 2.726 2.368 2.196 - 4TET C87 156 2.544 1.778 2.343 - 4TET C88 157 2.454 1.807 2.447 - 4TET H58 158 2.248 2.021 2.291 - 4TET H59 159 2.396 1.952 2.093 - 4TET H60 160 2.912 1.794 1.959 - 4TET H61 161 2.969 1.572 1.660 - 4TET H62 162 3.005 1.600 1.832 - 4TET H63 163 2.951 1.737 1.731 - 4TET H64 164 2.571 1.570 1.848 - 4TET H65 165 2.447 1.661 2.031 - 4TET H66 166 2.973 1.824 2.189 - 4TET H67 167 3.076 1.971 2.333 - 4TET H68 168 2.957 2.169 2.417 - 4TET H69 169 2.624 2.079 2.157 - 4TET H70 170 2.770 2.328 2.408 - 4TET H71 171 2.522 2.265 2.280 - 4TET H72 172 2.692 2.468 2.220 - 4TET H73 173 2.666 2.328 2.114 - 4TET H74 174 2.828 2.384 2.163 - 4TET H75 175 2.625 1.710 2.365 - 4TET H76 176 2.465 1.761 2.545 - 5CAP C89 177 2.047 2.401 1.496 - 5CAP O9 178 1.911 2.396 1.538 - 5CAP H77 179 2.047 2.392 1.387 - 5CAP H78 180 2.090 2.311 1.539 - 5CAP H79 181 2.097 2.492 1.531 - 6CAP C90 182 2.594 2.050 2.731 - 6CAP C91 183 2.588 2.200 2.732 - 6CAP C92 184 2.694 2.246 2.841 - 6CAP C93 185 2.461 2.258 2.794 - 6CAP O10 186 2.629 2.244 2.595 - 6CAP C94 187 2.541 2.237 2.490 - 6CAP O11 188 2.419 2.220 2.491 - 6CAP H80 189 2.509 2.012 2.672 - 6CAP H81 190 2.583 2.007 2.831 - 6CAP H82 191 2.688 2.016 2.688 - 6CAP H83 192 2.659 2.237 2.943 - 6CAP H84 193 2.725 2.349 2.828 - 6CAP H85 194 2.785 2.185 2.844 - 6CAP H86 195 2.370 2.252 2.736 - 6CAP H87 196 2.429 2.205 2.884 - 6CAP H88 197 2.468 2.363 2.823 - 4.36858 4.36858 4.36858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4000.0 - 197 - 1TET C1 1 1.685 2.088 1.572 - 1TET O1 2 1.733 2.180 1.506 - 1TET C2 3 1.570 2.116 1.657 - 1TET C3 4 1.466 2.023 1.676 - 1TET C4 5 1.359 2.057 1.770 - 1TET C5 6 1.358 2.176 1.838 - 1TET C6 7 1.242 2.192 1.939 - 1TET C7 8 1.268 2.255 2.066 - 1TET C8 9 1.154 2.277 2.150 - 1TET C9 10 1.023 2.243 2.114 - 1TET O2 11 0.911 2.279 2.186 - 1TET C10 12 0.935 2.332 2.317 - 1TET C11 13 1.001 2.189 1.983 - 1TET C12 14 1.111 2.167 1.895 - 1TET C13 15 1.405 2.282 2.117 - 1TET C14 16 1.440 2.407 2.171 - 1TET C15 17 1.566 2.433 2.224 - 1TET C16 18 1.661 2.333 2.227 - 1TET C17 19 1.627 2.204 2.174 - 1TET C18 20 1.501 2.185 2.116 - 1TET C19 21 1.734 2.098 2.174 - 1TET N1 22 1.779 2.075 2.039 - 1TET C20 23 1.689 1.968 2.240 - 1TET C21 24 1.464 2.266 1.817 - 1TET C22 25 1.567 2.235 1.734 - 1TET H1 26 1.464 1.933 1.616 - 1TET H2 27 1.281 1.985 1.790 - 1TET H3 28 1.171 2.326 2.246 - 1TET H4 29 0.841 2.349 2.370 - 1TET H5 30 0.988 2.427 2.301 - 1TET H6 31 0.997 2.263 2.374 - 1TET H7 32 0.900 2.161 1.954 - 1TET H8 33 1.085 2.135 1.796 - 1TET H9 34 1.366 2.487 2.176 - 1TET H10 35 1.578 2.535 2.259 - 1TET H11 36 1.765 2.346 2.258 - 1TET H12 37 1.474 2.086 2.083 - 1TET H13 38 1.812 2.133 2.242 - 1TET H14 39 1.728 2.111 1.958 - 1TET H15 40 1.634 1.995 2.331 - 1TET H16 41 1.777 1.906 2.260 - 1TET H17 42 1.615 1.913 2.181 - 1TET H18 43 1.465 2.355 1.879 - 1TET H19 44 1.649 2.307 1.736 - 2TET C23 45 1.901 2.019 2.014 - 2TET O3 46 1.967 1.972 2.108 - 2TET C24 47 1.973 2.051 1.889 - 2TET C25 48 1.952 2.159 1.804 - 2TET C26 49 2.026 2.197 1.693 - 2TET C27 50 2.129 2.121 1.651 - 2TET C28 51 2.200 2.156 1.523 - 2TET C29 52 2.337 2.127 1.493 - 2TET C30 53 2.385 2.145 1.358 - 2TET C31 54 2.300 2.201 1.257 - 2TET O4 55 2.341 2.224 1.128 - 2TET C32 56 2.243 2.216 1.026 - 2TET C33 57 2.176 2.244 1.293 - 2TET C34 58 2.126 2.223 1.422 - 2TET C35 59 2.436 2.079 1.591 - 2TET C36 60 2.513 1.966 1.568 - 2TET C37 61 2.596 1.922 1.674 - 2TET C38 62 2.598 1.993 1.791 - 2TET C39 63 2.527 2.115 1.812 - 2TET C40 64 2.453 2.158 1.704 - 2TET C41 65 2.535 2.193 1.941 - 2TET N2 66 2.406 2.222 1.995 - 2TET C42 67 2.610 2.321 1.913 - 2TET C43 68 2.160 2.009 1.724 - 2TET C44 69 2.087 1.978 1.843 - 2TET H20 70 1.863 2.213 1.834 - 2TET H21 71 1.989 2.286 1.643 - 2TET H22 72 2.490 2.140 1.332 - 2TET H23 73 2.283 2.205 0.925 - 2TET H24 74 2.191 2.312 1.027 - 2TET H25 75 2.172 2.134 1.038 - 2TET H26 76 2.106 2.289 1.224 - 2TET H27 77 2.023 2.257 1.436 - 2TET H28 78 2.504 1.903 1.481 - 2TET H29 79 2.653 1.831 1.662 - 2TET H30 80 2.665 1.957 1.869 - 2TET H31 81 2.391 2.247 1.711 - 2TET H32 82 2.591 2.129 2.008 - 2TET H33 83 2.329 2.224 1.926 - 2TET H34 84 2.696 2.305 1.848 - 2TET H35 85 2.637 2.366 2.010 - 2TET H36 86 2.552 2.393 1.855 - 2TET H37 87 2.247 1.952 1.699 - 2TET H38 88 2.116 1.891 1.901 - 3TET C45 89 2.390 2.253 2.131 - 3TET O5 90 2.491 2.245 2.199 - 3TET C46 91 2.269 2.307 2.189 - 3TET C47 92 2.150 2.299 2.116 - 3TET C48 93 2.037 2.370 2.160 - 3TET C49 94 2.044 2.453 2.277 - 3TET C50 95 1.940 2.549 2.310 - 3TET C51 96 1.886 2.556 2.442 - 3TET C52 97 1.785 2.650 2.462 - 3TET C53 98 1.744 2.735 2.358 - 3TET O6 99 1.641 2.827 2.388 - 3TET C54 100 1.645 2.955 2.325 - 3TET C55 101 1.796 2.733 2.226 - 3TET C56 102 1.896 2.639 2.204 - 3TET C57 103 1.926 2.468 2.554 - 3TET C58 104 1.949 2.513 2.686 - 3TET C59 105 1.991 2.430 2.789 - 3TET C60 106 2.013 2.292 2.761 - 3TET C61 107 1.981 2.244 2.633 - 3TET C62 108 1.942 2.330 2.535 - 3TET C63 109 1.995 2.094 2.612 - 3TET N3 110 2.089 2.067 2.500 - 3TET C64 111 1.861 2.039 2.575 - 3TET C65 112 2.170 2.470 2.344 - 3TET C66 113 2.275 2.395 2.294 - 3TET H39 114 2.143 2.241 2.024 - 3TET H40 115 1.948 2.381 2.099 - 3TET H41 116 1.739 2.651 2.561 - 3TET H42 117 1.567 3.022 2.361 - 3TET H43 118 1.638 2.953 2.216 - 3TET H44 119 1.737 3.007 2.355 - 3TET H45 120 1.762 2.798 2.146 - 3TET H46 121 1.940 2.636 2.105 - 3TET H47 122 1.935 2.618 2.708 - 3TET H48 123 2.013 2.463 2.890 - 3TET H49 124 2.043 2.222 2.838 - 3TET H50 125 1.922 2.292 2.436 - 3TET H51 126 2.028 2.048 2.706 - 3TET H52 127 2.112 2.142 2.436 - 3TET H53 128 1.787 2.066 2.651 - 3TET H54 129 1.860 1.930 2.561 - 3TET H55 130 1.834 2.076 2.475 - 3TET H56 131 2.188 2.538 2.427 - 3TET H57 132 2.373 2.412 2.339 - 4TET C67 133 2.187 1.970 2.510 - 4TET O7 134 2.198 1.913 2.621 - 4TET C68 135 2.279 1.925 2.405 - 4TET C69 136 2.255 1.951 2.267 - 4TET C70 137 2.351 1.912 2.174 - 4TET C71 138 2.469 1.842 2.211 - 4TET C72 139 2.561 1.791 2.110 - 4TET C73 140 2.703 1.809 2.107 - 4TET C74 141 2.772 1.753 1.998 - 4TET C75 142 2.717 1.678 1.900 - 4TET O8 143 2.779 1.626 1.792 - 4TET C76 144 2.924 1.626 1.782 - 4TET C77 145 2.576 1.664 1.908 - 4TET C78 146 2.503 1.724 2.004 - 4TET C79 147 2.780 1.877 2.213 - 4TET C80 148 2.905 1.826 2.263 - 4TET C81 149 2.976 1.889 2.365 - 4TET C82 150 2.915 1.993 2.440 - 4TET C83 151 2.789 2.047 2.396 - 4TET C84 152 2.727 1.993 2.280 - 4TET C85 153 2.738 2.171 2.469 - 4TET N4 154 2.592 2.182 2.475 - 4TET C86 155 2.793 2.294 2.397 - 4TET C87 156 2.488 1.815 2.348 - 4TET C88 157 2.401 1.864 2.447 - 4TET H58 158 2.168 2.011 2.244 - 4TET H59 159 2.345 1.937 2.069 - 4TET H60 160 2.879 1.774 1.993 - 4TET H61 161 2.956 1.558 1.703 - 4TET H62 162 2.969 1.596 1.877 - 4TET H63 163 2.965 1.725 1.762 - 4TET H64 164 2.532 1.613 1.822 - 4TET H65 165 2.396 1.708 2.005 - 4TET H66 166 2.941 1.738 2.210 - 4TET H67 167 3.071 1.850 2.398 - 4TET H68 168 2.978 2.040 2.516 - 4TET H69 169 2.629 2.038 2.264 - 4TET H70 170 2.774 2.174 2.572 - 4TET H71 171 2.545 2.213 2.390 - 4TET H72 172 2.756 2.384 2.446 - 4TET H73 173 2.759 2.293 2.292 - 4TET H74 174 2.903 2.296 2.394 - 4TET H75 175 2.575 1.757 2.374 - 4TET H76 176 2.427 1.847 2.550 - 5CAP C89 177 1.837 1.936 1.472 - 5CAP O9 178 1.742 1.968 1.579 - 5CAP H77 179 1.917 2.011 1.474 - 5CAP H78 180 1.786 1.935 1.375 - 5CAP H79 181 1.879 1.837 1.494 - 6CAP C90 182 2.428 2.384 2.837 - 6CAP C91 183 2.493 2.248 2.825 - 6CAP C92 184 2.386 2.138 2.843 - 6CAP C93 185 2.587 2.223 2.946 - 6CAP O10 186 2.582 2.233 2.705 - 6CAP C94 187 2.522 2.222 2.587 - 6CAP O11 188 2.407 2.262 2.562 - 6CAP H80 189 2.495 2.469 2.830 - 6CAP H81 190 2.378 2.393 2.933 - 6CAP H82 191 2.339 2.393 2.774 - 6CAP H83 192 2.339 2.127 2.941 - 6CAP H84 193 2.430 2.041 2.815 - 6CAP H85 194 2.306 2.157 2.771 - 6CAP H86 195 2.535 2.235 3.042 - 6CAP H87 196 2.638 2.126 2.942 - 6CAP H88 197 2.661 2.304 2.947 - 4.34405 4.34405 4.34405 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8000.0 - 197 - 1TET C1 1 1.723 2.065 1.579 - 1TET O1 2 1.776 2.165 1.529 - 1TET C2 3 1.607 2.088 1.670 - 1TET C3 4 1.540 1.981 1.730 - 1TET C4 5 1.420 1.995 1.806 - 1TET C5 6 1.378 2.124 1.834 - 1TET C6 7 1.261 2.142 1.923 - 1TET C7 8 1.266 2.201 2.053 - 1TET C8 9 1.142 2.200 2.126 - 1TET C9 10 1.022 2.149 2.076 - 1TET O2 11 0.905 2.148 2.147 - 1TET C10 12 0.891 2.239 2.258 - 1TET C11 13 1.023 2.093 1.943 - 1TET C12 14 1.139 2.091 1.868 - 1TET C13 15 1.385 2.253 2.118 - 1TET C14 16 1.387 2.375 2.193 - 1TET C15 17 1.504 2.429 2.255 - 1TET C16 18 1.622 2.358 2.253 - 1TET C17 19 1.625 2.238 2.179 - 1TET C18 20 1.511 2.193 2.109 - 1TET C19 21 1.755 2.160 2.178 - 1TET N1 22 1.823 2.154 2.053 - 1TET C20 23 1.723 2.018 2.235 - 1TET C21 24 1.448 2.236 1.785 - 1TET C22 25 1.560 2.215 1.701 - 1TET H1 26 1.584 1.883 1.714 - 1TET H2 27 1.376 1.910 1.858 - 1TET H3 28 1.156 2.231 2.228 - 1TET H4 29 0.937 2.337 2.241 - 1TET H5 30 0.942 2.191 2.342 - 1TET H6 31 0.786 2.257 2.280 - 1TET H7 32 0.926 2.069 1.901 - 1TET H8 33 1.141 2.065 1.763 - 1TET H9 34 1.293 2.431 2.199 - 1TET H10 35 1.488 2.527 2.301 - 1TET H11 36 1.712 2.400 2.297 - 1TET H12 37 1.518 2.100 2.053 - 1TET H13 38 1.824 2.206 2.249 - 1TET H14 39 1.772 2.185 1.970 - 1TET H15 40 1.672 1.956 2.161 - 1TET H16 41 1.663 2.025 2.326 - 1TET H17 42 1.813 1.964 2.269 - 1TET H18 43 1.415 2.336 1.806 - 1TET H19 44 1.614 2.300 1.660 - 2TET C23 45 1.952 2.111 2.026 - 2TET O3 46 2.006 2.054 2.119 - 2TET C24 47 2.018 2.133 1.891 - 2TET C25 48 1.983 2.242 1.814 - 2TET C26 49 2.053 2.272 1.696 - 2TET C27 50 2.143 2.184 1.645 - 2TET C28 51 2.215 2.207 1.517 - 2TET C29 52 2.352 2.162 1.491 - 2TET C30 53 2.405 2.176 1.365 - 2TET C31 54 2.326 2.227 1.256 - 2TET O4 55 2.384 2.245 1.132 - 2TET C32 56 2.311 2.242 1.006 - 2TET C33 57 2.194 2.271 1.283 - 2TET C34 58 2.137 2.264 1.410 - 2TET C35 59 2.436 2.105 1.594 - 2TET C36 60 2.505 1.990 1.576 - 2TET C37 61 2.600 1.934 1.663 - 2TET C38 62 2.626 2.005 1.782 - 2TET C39 63 2.549 2.119 1.810 - 2TET C40 64 2.454 2.170 1.720 - 2TET C41 65 2.580 2.198 1.941 - 2TET N2 66 2.449 2.244 2.006 - 2TET C42 67 2.646 2.333 1.892 - 2TET C43 68 2.176 2.066 1.721 - 2TET C44 69 2.110 2.042 1.844 - 2TET H20 70 1.905 2.311 1.842 - 2TET H21 71 2.029 2.358 1.634 - 2TET H22 72 2.510 2.163 1.339 - 2TET H23 73 2.250 2.332 1.001 - 2TET H24 74 2.257 2.148 1.004 - 2TET H25 75 2.390 2.243 0.930 - 2TET H26 76 2.134 2.311 1.202 - 2TET H27 77 2.034 2.294 1.418 - 2TET H28 78 2.495 1.942 1.479 - 2TET H29 79 2.652 1.846 1.628 - 2TET H30 80 2.708 1.975 1.845 - 2TET H31 81 2.410 2.267 1.741 - 2TET H32 82 2.643 2.133 2.003 - 2TET H33 83 2.378 2.285 1.947 - 2TET H34 84 2.581 2.393 1.827 - 2TET H35 85 2.738 2.328 1.833 - 2TET H36 86 2.667 2.391 1.982 - 2TET H37 87 2.240 1.985 1.685 - 2TET H38 88 2.134 1.957 1.907 - 3TET C45 89 2.439 2.272 2.138 - 3TET O5 90 2.531 2.250 2.218 - 3TET C46 91 2.314 2.330 2.185 - 3TET C47 92 2.200 2.333 2.103 - 3TET C48 93 2.079 2.409 2.140 - 3TET C49 94 2.071 2.480 2.257 - 3TET C50 95 1.954 2.561 2.302 - 3TET C51 96 1.904 2.566 2.432 - 3TET C52 97 1.787 2.640 2.465 - 3TET C53 98 1.725 2.712 2.365 - 3TET O6 99 1.615 2.790 2.385 - 3TET C54 100 1.526 2.775 2.492 - 3TET C55 101 1.782 2.717 2.238 - 3TET C56 102 1.898 2.650 2.209 - 3TET C57 103 1.956 2.491 2.546 - 3TET C58 104 2.009 2.551 2.660 - 3TET C59 105 2.048 2.473 2.768 - 3TET C60 106 2.039 2.329 2.760 - 3TET C61 107 2.000 2.270 2.641 - 3TET C62 108 1.963 2.352 2.538 - 3TET C63 109 1.986 2.119 2.627 - 3TET N3 110 2.096 2.083 2.546 - 3TET C64 111 1.853 2.076 2.567 - 3TET C65 112 2.186 2.468 2.338 - 3TET C66 113 2.303 2.396 2.300 - 3TET H39 114 2.201 2.283 2.007 - 3TET H40 115 1.995 2.423 2.072 - 3TET H41 116 1.756 2.636 2.568 - 3TET H42 117 1.458 2.860 2.486 - 3TET H43 118 1.578 2.779 2.587 - 3TET H44 119 1.475 2.678 2.486 - 3TET H45 120 1.740 2.782 2.160 - 3TET H46 121 1.931 2.647 2.105 - 3TET H47 122 2.013 2.658 2.677 - 3TET H48 123 2.075 2.519 2.862 - 3TET H49 124 2.064 2.273 2.850 - 3TET H50 125 1.929 2.309 2.443 - 3TET H51 126 2.004 2.069 2.722 - 3TET H52 127 2.144 2.161 2.501 - 3TET H53 128 1.785 2.097 2.650 - 3TET H54 129 1.861 1.968 2.549 - 3TET H55 130 1.827 2.119 2.471 - 3TET H56 131 2.191 2.506 2.439 - 3TET H57 132 2.384 2.397 2.374 - 4TET C67 133 2.157 1.958 2.540 - 4TET O7 134 2.129 1.879 2.627 - 4TET C68 135 2.249 1.925 2.437 - 4TET C69 136 2.244 1.984 2.308 - 4TET C70 137 2.340 1.951 2.209 - 4TET C71 138 2.429 1.847 2.231 - 4TET C72 139 2.512 1.802 2.115 - 4TET C73 140 2.651 1.775 2.122 - 4TET C74 141 2.719 1.723 2.014 - 4TET C75 142 2.650 1.690 1.897 - 4TET O8 143 2.731 1.641 1.794 - 4TET C76 144 2.683 1.537 1.701 - 4TET C77 145 2.514 1.714 1.889 - 4TET C78 146 2.449 1.770 1.996 - 4TET C79 147 2.736 1.830 2.232 - 4TET C80 148 2.842 1.753 2.279 - 4TET C81 149 2.912 1.787 2.394 - 4TET C82 150 2.887 1.913 2.455 - 4TET C83 151 2.785 1.997 2.409 - 4TET C84 152 2.715 1.955 2.293 - 4TET C85 153 2.746 2.124 2.485 - 4TET N4 154 2.605 2.147 2.470 - 4TET C86 155 2.825 2.244 2.444 - 4TET C87 156 2.437 1.789 2.352 - 4TET C88 157 2.346 1.827 2.456 - 4TET H58 158 2.171 2.062 2.286 - 4TET H59 159 2.333 1.998 2.112 - 4TET H60 160 2.823 1.698 2.029 - 4TET H61 161 2.644 1.566 1.604 - 4TET H62 162 2.598 1.482 1.746 - 4TET H63 163 2.757 1.458 1.685 - 4TET H64 164 2.456 1.680 1.803 - 4TET H65 165 2.342 1.792 1.997 - 4TET H66 166 2.867 1.659 2.232 - 4TET H67 167 2.990 1.725 2.437 - 4TET H68 168 2.946 1.937 2.543 - 4TET H69 169 2.639 2.021 2.253 - 4TET H70 170 2.766 2.116 2.592 - 4TET H71 171 2.567 2.175 2.379 - 4TET H72 172 2.790 2.338 2.489 - 4TET H73 173 2.813 2.257 2.336 - 4TET H74 174 2.933 2.230 2.458 - 4TET H75 175 2.520 1.720 2.356 - 4TET H76 176 2.357 1.775 2.551 - 5CAP C89 177 1.895 1.918 1.491 - 5CAP O9 178 1.762 1.939 1.553 - 5CAP H77 179 1.936 1.819 1.514 - 5CAP H78 180 1.961 1.992 1.537 - 5CAP H79 181 1.890 1.934 1.384 - 6CAP C90 182 2.620 2.349 2.895 - 6CAP C91 183 2.513 2.317 2.789 - 6CAP C92 184 2.452 2.448 2.740 - 6CAP C93 185 2.402 2.231 2.845 - 6CAP O10 186 2.585 2.247 2.689 - 6CAP C94 187 2.533 2.205 2.573 - 6CAP O11 188 2.420 2.225 2.541 - 6CAP H80 189 2.664 2.259 2.938 - 6CAP H81 190 2.567 2.395 2.978 - 6CAP H82 191 2.688 2.416 2.843 - 6CAP H83 192 2.529 2.508 2.691 - 6CAP H84 193 2.406 2.498 2.825 - 6CAP H85 194 2.371 2.426 2.671 - 6CAP H86 195 2.440 2.132 2.867 - 6CAP H87 196 2.366 2.282 2.936 - 6CAP H88 197 2.312 2.217 2.784 - 4.36634 4.36634 4.36634 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10000.0 - 197 - 1TET C1 1 1.961 2.341 1.696 - 1TET O1 2 2.048 2.350 1.779 - 1TET C2 3 1.823 2.353 1.750 - 1TET C3 4 1.716 2.287 1.688 - 1TET C4 5 1.586 2.314 1.732 - 1TET C5 6 1.557 2.398 1.837 - 1TET C6 7 1.422 2.426 1.873 - 1TET C7 8 1.374 2.419 2.006 - 1TET C8 9 1.238 2.448 2.035 - 1TET C9 10 1.146 2.475 1.932 - 1TET O2 11 1.014 2.487 1.942 - 1TET C10 12 0.952 2.493 2.071 - 1TET C11 13 1.195 2.478 1.800 - 1TET C12 14 1.329 2.455 1.770 - 1TET C13 15 1.456 2.357 2.118 - 1TET C14 16 1.460 2.425 2.235 - 1TET C15 17 1.523 2.373 2.346 - 1TET C16 18 1.591 2.250 2.335 - 1TET C17 19 1.599 2.185 2.211 - 1TET C18 20 1.535 2.243 2.104 - 1TET C19 21 1.682 2.062 2.207 - 1TET N1 22 1.776 2.067 2.092 - 1TET C20 23 1.603 1.927 2.207 - 1TET C21 24 1.663 2.463 1.899 - 1TET C22 25 1.798 2.437 1.860 - 1TET H1 26 1.730 2.229 1.597 - 1TET H2 27 1.508 2.260 1.679 - 1TET H3 28 1.197 2.430 2.135 - 1TET H4 29 0.853 2.539 2.067 - 1TET H5 30 1.006 2.553 2.144 - 1TET H6 31 0.936 2.393 2.115 - 1TET H7 32 1.113 2.498 1.731 - 1TET H8 33 1.370 2.466 1.670 - 1TET H9 34 1.406 2.520 2.243 - 1TET H10 35 1.518 2.430 2.439 - 1TET H11 36 1.640 2.209 2.422 - 1TET H12 37 1.545 2.192 2.009 - 1TET H13 38 1.742 2.073 2.298 - 1TET H14 39 1.743 2.111 2.007 - 1TET H15 40 1.541 1.919 2.297 - 1TET H16 41 1.666 1.837 2.207 - 1TET H17 42 1.543 1.914 2.117 - 1TET H18 43 1.648 2.527 1.985 - 1TET H19 44 1.881 2.496 1.898 - 2TET C23 45 1.906 2.022 2.090 - 2TET O3 46 1.955 1.985 2.191 - 2TET C24 47 1.973 1.998 1.961 - 2TET C25 48 1.913 2.030 1.843 - 2TET C26 49 1.975 2.008 1.720 - 2TET C27 50 2.105 1.959 1.713 - 2TET C28 51 2.169 1.933 1.578 - 2TET C29 52 2.304 1.949 1.553 - 2TET C30 53 2.348 1.910 1.427 - 2TET C31 54 2.266 1.870 1.321 - 2TET O4 55 2.331 1.839 1.201 - 2TET C32 56 2.247 1.825 1.089 - 2TET C33 57 2.134 1.853 1.351 - 2TET C34 58 2.086 1.878 1.482 - 2TET C35 59 2.405 1.999 1.652 - 2TET C36 60 2.529 1.937 1.676 - 2TET C37 61 2.620 1.996 1.768 - 2TET C38 62 2.589 2.117 1.831 - 2TET C39 63 2.463 2.180 1.813 - 2TET C40 64 2.374 2.118 1.717 - 2TET C41 65 2.422 2.310 1.879 - 2TET N2 66 2.306 2.295 1.972 - 2TET C42 67 2.397 2.425 1.780 - 2TET C43 68 2.165 1.921 1.826 - 2TET C44 69 2.106 1.950 1.957 - 2TET H20 70 1.810 2.064 1.844 - 2TET H21 71 1.914 2.029 1.633 - 2TET H22 72 2.453 1.925 1.413 - 2TET H23 73 2.200 1.726 1.082 - 2TET H24 74 2.305 1.833 0.997 - 2TET H25 75 2.166 1.899 1.095 - 2TET H26 76 2.064 1.821 1.276 - 2TET H27 77 1.979 1.869 1.497 - 2TET H28 78 2.553 1.842 1.630 - 2TET H29 79 2.716 1.947 1.765 - 2TET H30 80 2.672 2.174 1.872 - 2TET H31 81 2.282 2.172 1.698 - 2TET H32 82 2.509 2.342 1.937 - 2TET H33 83 2.223 2.349 1.951 - 2TET H34 84 2.387 2.519 1.834 - 2TET H35 85 2.301 2.409 1.728 - 2TET H36 86 2.480 2.415 1.710 - 2TET H37 87 2.259 1.868 1.828 - 2TET H38 88 2.165 1.932 2.046 - 3TET C45 89 2.322 2.256 2.101 - 3TET O5 90 2.427 2.210 2.136 - 3TET C46 91 2.209 2.285 2.188 - 3TET C47 92 2.087 2.326 2.138 - 3TET C48 93 1.983 2.374 2.225 - 3TET C49 94 2.009 2.376 2.367 - 3TET C50 95 1.900 2.433 2.456 - 3TET C51 96 1.862 2.365 2.578 - 3TET C52 97 1.764 2.421 2.657 - 3TET C53 98 1.704 2.544 2.624 - 3TET O6 99 1.611 2.598 2.711 - 3TET C54 100 1.517 2.694 2.667 - 3TET C55 101 1.738 2.601 2.506 - 3TET C56 102 1.837 2.552 2.424 - 3TET C57 103 1.917 2.238 2.627 - 3TET C58 104 1.990 2.243 2.744 - 3TET C59 105 2.034 2.128 2.814 - 3TET C60 106 1.999 2.009 2.755 - 3TET C61 107 1.935 1.997 2.634 - 3TET C62 108 1.892 2.116 2.569 - 3TET C63 109 1.918 1.857 2.576 - 3TET N3 110 2.025 1.846 2.488 - 3TET C64 111 1.781 1.840 2.509 - 3TET C65 112 2.124 2.324 2.413 - 3TET C66 113 2.227 2.277 2.328 - 3TET H39 114 2.064 2.318 2.032 - 3TET H40 115 1.885 2.395 2.185 - 3TET H41 116 1.727 2.378 2.749 - 3TET H42 117 1.567 2.779 2.622 - 3TET H43 118 1.451 2.729 2.748 - 3TET H44 119 1.455 2.639 2.596 - 3TET H45 120 1.690 2.694 2.479 - 3TET H46 121 1.870 2.599 2.332 - 3TET H47 122 2.016 2.342 2.782 - 3TET H48 123 2.090 2.129 2.906 - 3TET H49 124 2.033 1.914 2.795 - 3TET H50 125 1.844 2.108 2.472 - 3TET H51 126 1.920 1.782 2.656 - 3TET H52 127 2.027 1.908 2.407 - 3TET H53 128 1.711 1.806 2.587 - 3TET H54 129 1.784 1.769 2.427 - 3TET H55 130 1.730 1.923 2.463 - 3TET H56 131 2.139 2.316 2.519 - 3TET H57 132 2.318 2.235 2.370 - 4TET C67 133 2.143 1.772 2.507 - 4TET O7 134 2.145 1.705 2.613 - 4TET C68 135 2.250 1.772 2.414 - 4TET C69 136 2.280 1.883 2.329 - 4TET C70 137 2.389 1.873 2.238 - 4TET C71 138 2.461 1.757 2.222 - 4TET C72 139 2.568 1.753 2.123 - 4TET C73 140 2.678 1.840 2.127 - 4TET C74 141 2.778 1.842 2.032 - 4TET C75 142 2.770 1.748 1.923 - 4TET O8 143 2.862 1.770 1.824 - 4TET C76 144 2.891 1.659 1.734 - 4TET C77 145 2.666 1.656 1.926 - 4TET C78 146 2.565 1.660 2.020 - 4TET C79 147 2.691 1.941 2.243 - 4TET C80 148 2.705 1.892 2.373 - 4TET C81 149 2.728 1.985 2.480 - 4TET C82 150 2.744 2.118 2.452 - 4TET C83 151 2.728 2.169 2.319 - 4TET C84 152 2.699 2.081 2.210 - 4TET C85 153 2.740 2.316 2.299 - 4TET N4 154 2.606 2.384 2.275 - 4TET C86 155 2.825 2.364 2.174 - 4TET C87 156 2.425 1.644 2.301 - 4TET C88 157 2.323 1.654 2.396 - 4TET H58 158 2.230 1.977 2.348 - 4TET H59 159 2.407 1.960 2.174 - 4TET H60 160 2.845 1.926 2.043 - 4TET H61 161 2.816 1.664 1.654 - 4TET H62 162 2.897 1.561 1.783 - 4TET H63 163 2.989 1.673 1.688 - 4TET H64 164 2.660 1.579 1.849 - 4TET H65 165 2.482 1.590 2.022 - 4TET H66 166 2.694 1.787 2.396 - 4TET H67 167 2.741 1.953 2.583 - 4TET H68 168 2.762 2.180 2.539 - 4TET H69 169 2.691 2.130 2.113 - 4TET H70 170 2.785 2.358 2.389 - 4TET H71 171 2.535 2.337 2.219 - 4TET H72 172 2.770 2.344 2.081 - 4TET H73 173 2.928 2.326 2.181 - 4TET H74 174 2.835 2.472 2.181 - 4TET H75 175 2.489 1.558 2.286 - 4TET H76 176 2.320 1.574 2.468 - 5CAP C89 177 2.106 2.339 1.509 - 5CAP O9 178 1.979 2.318 1.564 - 5CAP H77 179 2.101 2.378 1.408 - 5CAP H78 180 2.149 2.239 1.517 - 5CAP H79 181 2.159 2.414 1.570 - 6CAP C90 182 2.393 2.437 2.639 - 6CAP C91 183 2.524 2.526 2.607 - 6CAP C92 184 2.612 2.511 2.722 - 6CAP C93 185 2.506 2.677 2.586 - 6CAP O10 186 2.599 2.470 2.495 - 6CAP C94 187 2.539 2.460 2.371 - 6CAP O11 188 2.432 2.507 2.337 - 6CAP H80 189 2.369 2.456 2.745 - 6CAP H81 190 2.405 2.328 2.628 - 6CAP H82 191 2.305 2.479 2.589 - 6CAP H83 192 2.707 2.556 2.694 - 6CAP H84 193 2.635 2.406 2.735 - 6CAP H85 194 2.577 2.549 2.818 - 6CAP H86 195 2.454 2.698 2.492 - 6CAP H87 196 2.440 2.703 2.670 - 6CAP H88 197 2.599 2.734 2.595 - 4.34241 4.34241 4.34241 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16000.0 - 197 - 1TET C1 1 1.965 2.399 1.706 - 1TET O1 2 2.057 2.398 1.789 - 1TET C2 3 1.826 2.408 1.749 - 1TET C3 4 1.726 2.361 1.662 - 1TET C4 5 1.591 2.358 1.697 - 1TET C5 6 1.553 2.416 1.817 - 1TET C6 7 1.406 2.428 1.848 - 1TET C7 8 1.348 2.401 1.978 - 1TET C8 9 1.211 2.411 1.993 - 1TET C9 10 1.125 2.439 1.885 - 1TET O2 11 0.997 2.447 1.918 - 1TET C10 12 0.905 2.396 1.817 - 1TET C11 13 1.181 2.461 1.763 - 1TET C12 14 1.316 2.455 1.741 - 1TET C13 15 1.426 2.367 2.099 - 1TET C14 16 1.416 2.451 2.208 - 1TET C15 17 1.489 2.425 2.324 - 1TET C16 18 1.576 2.309 2.332 - 1TET C17 19 1.593 2.232 2.219 - 1TET C18 20 1.513 2.254 2.100 - 1TET C19 21 1.684 2.108 2.220 - 1TET N1 22 1.783 2.122 2.109 - 1TET C20 23 1.601 1.982 2.217 - 1TET C21 24 1.653 2.472 1.905 - 1TET C22 25 1.788 2.456 1.876 - 1TET H1 26 1.748 2.335 1.559 - 1TET H2 27 1.509 2.322 1.635 - 1TET H3 28 1.167 2.393 2.091 - 1TET H4 29 0.947 2.315 1.757 - 1TET H5 30 0.871 2.480 1.755 - 1TET H6 31 0.817 2.347 1.862 - 1TET H7 32 1.118 2.479 1.677 - 1TET H8 33 1.350 2.474 1.640 - 1TET H9 34 1.339 2.527 2.214 - 1TET H10 35 1.471 2.482 2.414 - 1TET H11 36 1.624 2.286 2.427 - 1TET H12 37 1.517 2.181 2.019 - 1TET H13 38 1.743 2.106 2.312 - 1TET H14 39 1.768 2.190 2.034 - 1TET H15 40 1.661 1.895 2.188 - 1TET H16 41 1.520 1.985 2.145 - 1TET H17 42 1.558 1.957 2.314 - 1TET H18 43 1.614 2.514 1.997 - 1TET H19 44 1.860 2.499 1.946 - 2TET C23 45 1.906 2.057 2.108 - 2TET O3 46 1.940 1.991 2.204 - 2TET C24 47 1.977 2.042 1.977 - 2TET C25 48 1.920 2.082 1.857 - 2TET C26 49 1.976 2.058 1.733 - 2TET C27 50 2.101 1.996 1.725 - 2TET C28 51 2.162 1.976 1.595 - 2TET C29 52 2.302 1.991 1.567 - 2TET C30 53 2.354 1.968 1.443 - 2TET C31 54 2.276 1.936 1.336 - 2TET O4 55 2.337 1.915 1.210 - 2TET C32 56 2.275 1.819 1.129 - 2TET C33 57 2.136 1.921 1.355 - 2TET C34 58 2.083 1.947 1.480 - 2TET C35 59 2.398 2.033 1.668 - 2TET C36 60 2.511 1.959 1.703 - 2TET C37 61 2.607 2.003 1.798 - 2TET C38 62 2.575 2.117 1.873 - 2TET C39 63 2.460 2.194 1.845 - 2TET C40 64 2.382 2.158 1.736 - 2TET C41 65 2.429 2.311 1.928 - 2TET N2 66 2.307 2.285 2.007 - 2TET C42 67 2.418 2.447 1.861 - 2TET C43 68 2.160 1.960 1.851 - 2TET C44 69 2.101 1.983 1.974 - 2TET H20 70 1.820 2.121 1.860 - 2TET H21 71 1.924 2.082 1.640 - 2TET H22 72 2.461 1.983 1.429 - 2TET H23 73 2.270 1.718 1.170 - 2TET H24 74 2.326 1.813 1.032 - 2TET H25 75 2.174 1.856 1.107 - 2TET H26 76 2.063 1.890 1.280 - 2TET H27 77 1.974 1.955 1.478 - 2TET H28 78 2.528 1.866 1.651 - 2TET H29 79 2.700 1.954 1.824 - 2TET H30 80 2.635 2.147 1.958 - 2TET H31 81 2.294 2.218 1.716 - 2TET H32 82 2.506 2.316 2.006 - 2TET H33 83 2.215 2.310 1.971 - 2TET H34 84 2.326 2.446 1.801 - 2TET H35 85 2.494 2.464 1.785 - 2TET H36 86 2.414 2.527 1.936 - 2TET H37 87 2.255 1.909 1.852 - 2TET H38 88 2.139 1.950 2.070 - 3TET C45 89 2.306 2.247 2.142 - 3TET O5 90 2.408 2.209 2.192 - 3TET C46 91 2.190 2.281 2.231 - 3TET C47 92 2.072 2.334 2.183 - 3TET C48 93 1.965 2.355 2.269 - 3TET C49 94 1.979 2.346 2.406 - 3TET C50 95 1.872 2.399 2.491 - 3TET C51 96 1.831 2.344 2.611 - 3TET C52 97 1.743 2.408 2.691 - 3TET C53 98 1.688 2.531 2.654 - 3TET O6 99 1.601 2.594 2.729 - 3TET C54 100 1.551 2.535 2.848 - 3TET C55 101 1.720 2.583 2.533 - 3TET C56 102 1.811 2.520 2.447 - 3TET C57 103 1.886 2.214 2.665 - 3TET C58 104 1.948 2.211 2.790 - 3TET C59 105 1.991 2.097 2.851 - 3TET C60 106 1.981 1.974 2.779 - 3TET C61 107 1.920 1.971 2.652 - 3TET C62 108 1.870 2.090 2.594 - 3TET C63 109 1.883 1.846 2.575 - 3TET N3 110 1.986 1.836 2.476 - 3TET C64 111 1.747 1.834 2.517 - 3TET C65 112 2.095 2.296 2.457 - 3TET C66 113 2.202 2.264 2.370 - 3TET H39 114 2.061 2.344 2.075 - 3TET H40 115 1.871 2.376 2.221 - 3TET H41 116 1.714 2.361 2.785 - 3TET H42 117 1.629 2.505 2.919 - 3TET H43 118 1.497 2.445 2.815 - 3TET H44 119 1.473 2.596 2.895 - 3TET H45 120 1.676 2.675 2.497 - 3TET H46 121 1.833 2.571 2.353 - 3TET H47 122 1.957 2.306 2.842 - 3TET H48 123 2.036 2.093 2.950 - 3TET H49 124 2.015 1.884 2.828 - 3TET H50 125 1.826 2.085 2.495 - 3TET H51 126 1.898 1.758 2.639 - 3TET H52 127 2.023 1.918 2.429 - 3TET H53 128 1.738 1.735 2.470 - 3TET H54 129 1.728 1.908 2.439 - 3TET H55 130 1.672 1.835 2.597 - 3TET H56 131 2.113 2.291 2.564 - 3TET H57 132 2.294 2.224 2.411 - 4TET C67 133 2.041 1.721 2.434 - 4TET O7 134 2.000 1.616 2.484 - 4TET C68 135 2.167 1.728 2.358 - 4TET C69 136 2.227 1.846 2.313 - 4TET C70 137 2.347 1.837 2.239 - 4TET C71 138 2.401 1.711 2.208 - 4TET C72 139 2.532 1.713 2.124 - 4TET C73 140 2.650 1.784 2.158 - 4TET C74 141 2.759 1.785 2.071 - 4TET C75 142 2.762 1.708 1.958 - 4TET O8 143 2.884 1.709 1.883 - 4TET C76 144 2.892 1.614 1.780 - 4TET C77 145 2.646 1.635 1.924 - 4TET C78 146 2.534 1.637 2.012 - 4TET C79 147 2.662 1.872 2.276 - 4TET C80 148 2.662 1.816 2.403 - 4TET C81 149 2.691 1.899 2.511 - 4TET C82 150 2.711 2.039 2.495 - 4TET C83 151 2.704 2.097 2.367 - 4TET C84 152 2.675 2.009 2.260 - 4TET C85 153 2.751 2.240 2.354 - 4TET N4 154 2.636 2.312 2.306 - 4TET C86 155 2.863 2.257 2.252 - 4TET C87 156 2.339 1.593 2.247 - 4TET C88 157 2.222 1.600 2.326 - 4TET H58 158 2.180 1.941 2.337 - 4TET H59 159 2.390 1.931 2.206 - 4TET H60 160 2.852 1.837 2.090 - 4TET H61 161 2.889 1.512 1.819 - 4TET H62 162 2.986 1.612 1.725 - 4TET H63 163 2.813 1.633 1.707 - 4TET H64 164 2.643 1.583 1.829 - 4TET H65 165 2.449 1.581 1.975 - 4TET H66 166 2.645 1.711 2.417 - 4TET H67 167 2.694 1.858 2.612 - 4TET H68 168 2.735 2.089 2.589 - 4TET H69 169 2.665 2.053 2.162 - 4TET H70 170 2.790 2.280 2.448 - 4TET H71 171 2.569 2.251 2.260 - 4TET H72 172 2.826 2.236 2.151 - 4TET H73 173 2.950 2.192 2.266 - 4TET H74 174 2.903 2.358 2.255 - 4TET H75 175 2.371 1.494 2.219 - 4TET H76 176 2.174 1.512 2.368 - 5CAP C89 177 2.122 2.387 1.519 - 5CAP O9 178 1.985 2.406 1.569 - 5CAP H77 179 2.153 2.283 1.506 - 5CAP H78 180 2.195 2.446 1.575 - 5CAP H79 181 2.117 2.427 1.418 - 6CAP C90 182 2.699 2.750 2.359 - 6CAP C91 183 2.684 2.644 2.471 - 6CAP C92 184 2.547 2.671 2.537 - 6CAP C93 185 2.797 2.670 2.570 - 6CAP O10 186 2.700 2.506 2.426 - 6CAP C94 187 2.614 2.446 2.339 - 6CAP O11 188 2.529 2.504 2.276 - 6CAP H80 189 2.623 2.748 2.280 - 6CAP H81 190 2.790 2.729 2.301 - 6CAP H82 191 2.707 2.849 2.403 - 6CAP H83 192 2.465 2.647 2.469 - 6CAP H84 193 2.546 2.779 2.552 - 6CAP H85 194 2.534 2.612 2.628 - 6CAP H86 195 2.893 2.673 2.517 - 6CAP H87 196 2.782 2.765 2.623 - 6CAP H88 197 2.811 2.592 2.645 - 4.35083 4.35083 4.35083 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18000.0 - 197 - 1TET C1 1 1.968 2.353 1.727 - 1TET O1 2 2.045 2.359 1.816 - 1TET C2 3 1.826 2.371 1.768 - 1TET C3 4 1.727 2.326 1.678 - 1TET C4 5 1.593 2.331 1.712 - 1TET C5 6 1.548 2.397 1.829 - 1TET C6 7 1.405 2.421 1.855 - 1TET C7 8 1.343 2.405 1.982 - 1TET C8 9 1.210 2.438 2.000 - 1TET C9 10 1.128 2.471 1.890 - 1TET O2 11 0.994 2.473 1.928 - 1TET C10 12 0.902 2.474 1.816 - 1TET C11 13 1.184 2.488 1.763 - 1TET C12 14 1.326 2.468 1.744 - 1TET C13 15 1.412 2.358 2.100 - 1TET C14 16 1.393 2.426 2.225 - 1TET C15 17 1.456 2.373 2.338 - 1TET C16 18 1.528 2.256 2.329 - 1TET C17 19 1.547 2.190 2.206 - 1TET C18 20 1.483 2.239 2.090 - 1TET C19 21 1.645 2.078 2.207 - 1TET N1 22 1.729 2.073 2.091 - 1TET C20 23 1.572 1.944 2.206 - 1TET C21 24 1.654 2.446 1.920 - 1TET C22 25 1.789 2.433 1.890 - 1TET H1 26 1.751 2.283 1.582 - 1TET H2 27 1.529 2.300 1.631 - 1TET H3 28 1.161 2.440 2.096 - 1TET H4 29 0.799 2.461 1.847 - 1TET H5 30 0.921 2.385 1.757 - 1TET H6 31 0.913 2.567 1.759 - 1TET H7 32 1.129 2.527 1.677 - 1TET H8 33 1.365 2.480 1.643 - 1TET H9 34 1.333 2.515 2.238 - 1TET H10 35 1.457 2.417 2.438 - 1TET H11 36 1.575 2.219 2.420 - 1TET H12 37 1.502 2.189 1.997 - 1TET H13 38 1.706 2.090 2.297 - 1TET H14 39 1.693 2.087 1.995 - 1TET H15 40 1.645 1.863 2.198 - 1TET H16 41 1.499 1.927 2.126 - 1TET H17 42 1.513 1.929 2.297 - 1TET H18 43 1.640 2.493 2.016 - 1TET H19 44 1.860 2.469 1.963 - 2TET C23 45 1.853 2.010 2.095 - 2TET O3 46 1.891 1.979 2.210 - 2TET C24 47 1.945 2.009 1.982 - 2TET C25 48 1.898 2.058 1.859 - 2TET C26 49 1.976 2.042 1.745 - 2TET C27 50 2.104 1.985 1.756 - 2TET C28 51 2.181 1.955 1.634 - 2TET C29 52 2.322 1.971 1.610 - 2TET C30 53 2.377 1.932 1.481 - 2TET C31 54 2.298 1.892 1.369 - 2TET O4 55 2.357 1.879 1.249 - 2TET C32 56 2.313 1.975 1.151 - 2TET C33 57 2.159 1.884 1.396 - 2TET C34 58 2.105 1.914 1.520 - 2TET C35 59 2.420 2.033 1.706 - 2TET C36 60 2.552 1.985 1.718 - 2TET C37 61 2.654 2.039 1.803 - 2TET C38 62 2.621 2.153 1.876 - 2TET C39 63 2.490 2.204 1.874 - 2TET C40 64 2.394 2.142 1.789 - 2TET C41 65 2.447 2.313 1.965 - 2TET N2 66 2.322 2.289 2.031 - 2TET C42 67 2.456 2.445 1.897 - 2TET C43 68 2.155 1.944 1.880 - 2TET C44 69 2.078 1.963 1.998 - 2TET H20 70 1.796 2.097 1.850 - 2TET H21 71 1.927 2.076 1.655 - 2TET H22 72 2.481 1.946 1.455 - 2TET H23 73 2.370 2.068 1.163 - 2TET H24 74 2.209 1.999 1.172 - 2TET H25 75 2.326 1.932 1.051 - 2TET H26 76 2.093 1.857 1.314 - 2TET H27 77 1.997 1.924 1.510 - 2TET H28 78 2.581 1.899 1.658 - 2TET H29 79 2.746 1.983 1.806 - 2TET H30 80 2.704 2.196 1.931 - 2TET H31 81 2.295 2.184 1.788 - 2TET H32 82 2.524 2.330 2.041 - 2TET H33 83 2.237 2.325 1.987 - 2TET H34 84 2.540 2.456 1.828 - 2TET H35 85 2.465 2.527 1.969 - 2TET H36 86 2.367 2.461 1.835 - 2TET H37 87 2.250 1.892 1.883 - 2TET H38 88 2.111 1.915 2.090 - 3TET C45 89 2.313 2.256 2.163 - 3TET O5 90 2.412 2.224 2.222 - 3TET C46 91 2.188 2.274 2.246 - 3TET C47 92 2.064 2.281 2.183 - 3TET C48 93 1.953 2.318 2.262 - 3TET C49 94 1.964 2.341 2.400 - 3TET C50 95 1.852 2.392 2.478 - 3TET C51 96 1.804 2.348 2.601 - 3TET C52 97 1.702 2.415 2.664 - 3TET C53 98 1.635 2.522 2.610 - 3TET O6 99 1.531 2.591 2.673 - 3TET C54 100 1.453 2.529 2.777 - 3TET C55 101 1.690 2.571 2.497 - 3TET C56 102 1.798 2.517 2.432 - 3TET C57 103 1.859 2.230 2.668 - 3TET C58 104 1.899 2.233 2.804 - 3TET C59 105 1.932 2.108 2.866 - 3TET C60 106 1.929 1.991 2.793 - 3TET C61 107 1.893 1.988 2.659 - 3TET C62 108 1.857 2.107 2.597 - 3TET C63 109 1.898 1.857 2.590 - 3TET N3 110 2.007 1.850 2.495 - 3TET C64 111 1.773 1.834 2.515 - 3TET C65 112 2.091 2.329 2.457 - 3TET C66 113 2.204 2.305 2.378 - 3TET H39 114 2.048 2.260 2.078 - 3TET H40 115 1.858 2.331 2.210 - 3TET H41 116 1.666 2.371 2.755 - 3TET H42 117 1.402 2.443 2.733 - 3TET H43 118 1.383 2.602 2.815 - 3TET H44 119 1.522 2.501 2.859 - 3TET H45 120 1.644 2.663 2.461 - 3TET H46 121 1.835 2.573 2.348 - 3TET H47 122 1.890 2.328 2.856 - 3TET H48 123 1.960 2.107 2.971 - 3TET H49 124 1.955 1.902 2.848 - 3TET H50 125 1.823 2.105 2.494 - 3TET H51 126 1.896 1.776 2.664 - 3TET H52 127 2.005 1.903 2.409 - 3TET H53 128 1.765 1.727 2.494 - 3TET H54 129 1.762 1.891 2.422 - 3TET H55 130 1.686 1.856 2.578 - 3TET H56 131 2.095 2.346 2.565 - 3TET H57 132 2.296 2.315 2.436 - 4TET C67 133 2.118 1.774 2.524 - 4TET O7 134 2.126 1.707 2.627 - 4TET C68 135 2.227 1.779 2.424 - 4TET C69 136 2.254 1.890 2.337 - 4TET C70 137 2.346 1.870 2.233 - 4TET C71 138 2.413 1.750 2.211 - 4TET C72 139 2.509 1.726 2.104 - 4TET C73 140 2.633 1.793 2.110 - 4TET C74 141 2.721 1.777 2.000 - 4TET C75 142 2.696 1.692 1.894 - 4TET O8 143 2.791 1.702 1.790 - 4TET C76 144 2.788 1.598 1.694 - 4TET C77 145 2.572 1.622 1.891 - 4TET C78 146 2.480 1.641 1.993 - 4TET C79 147 2.681 1.879 2.223 - 4TET C80 148 2.694 1.823 2.348 - 4TET C81 149 2.743 1.895 2.462 - 4TET C82 150 2.780 2.026 2.444 - 4TET C83 151 2.770 2.085 2.321 - 4TET C84 152 2.719 2.012 2.209 - 4TET C85 153 2.800 2.236 2.316 - 4TET N4 154 2.688 2.316 2.265 - 4TET C86 155 2.922 2.258 2.220 - 4TET C87 156 2.388 1.649 2.305 - 4TET C88 157 2.290 1.659 2.404 - 4TET H58 158 2.207 1.985 2.360 - 4TET H59 159 2.366 1.954 2.167 - 4TET H60 160 2.815 1.831 2.008 - 4TET H61 161 2.878 1.619 1.635 - 4TET H62 162 2.702 1.616 1.628 - 4TET H63 163 2.798 1.495 1.729 - 4TET H64 164 2.539 1.562 1.807 - 4TET H65 165 2.383 1.595 1.977 - 4TET H66 166 2.666 1.723 2.375 - 4TET H67 167 2.737 1.849 2.560 - 4TET H68 168 2.794 2.093 2.528 - 4TET H69 169 2.696 2.060 2.114 - 4TET H70 170 2.834 2.269 2.415 - 4TET H71 171 2.606 2.264 2.235 - 4TET H72 172 2.952 2.363 2.227 - 4TET H73 173 2.907 2.236 2.114 - 4TET H74 174 3.007 2.201 2.258 - 4TET H75 175 2.450 1.561 2.296 - 4TET H76 176 2.272 1.576 2.472 - 5CAP C89 177 2.136 2.308 1.569 - 5CAP O9 178 1.996 2.326 1.600 - 5CAP H77 179 2.170 2.205 1.587 - 5CAP H78 180 2.208 2.364 1.628 - 5CAP H79 181 2.153 2.317 1.461 - 6CAP C90 182 2.819 2.672 2.544 - 6CAP C91 183 2.709 2.632 2.447 - 6CAP C92 184 2.677 2.768 2.373 - 6CAP C93 185 2.587 2.597 2.527 - 6CAP O10 186 2.754 2.524 2.369 - 6CAP C94 187 2.667 2.453 2.294 - 6CAP O11 188 2.577 2.502 2.223 - 6CAP H80 189 2.836 2.589 2.612 - 6CAP H81 190 2.784 2.755 2.607 - 6CAP H82 191 2.918 2.687 2.500 - 6CAP H83 192 2.612 2.758 2.286 - 6CAP H84 193 2.773 2.812 2.345 - 6CAP H85 194 2.634 2.838 2.446 - 6CAP H86 195 2.613 2.509 2.586 - 6CAP H87 196 2.562 2.673 2.600 - 6CAP H88 197 2.495 2.591 2.468 - 4.35448 4.35448 4.35448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24000.0 - 197 - 1TET C1 1 1.908 2.354 1.693 - 1TET O1 2 1.991 2.368 1.784 - 1TET C2 3 1.770 2.356 1.741 - 1TET C3 4 1.675 2.276 1.668 - 1TET C4 5 1.545 2.264 1.709 - 1TET C5 6 1.505 2.335 1.825 - 1TET C6 7 1.362 2.331 1.867 - 1TET C7 8 1.320 2.330 2.001 - 1TET C8 9 1.178 2.334 2.029 - 1TET C9 10 1.084 2.341 1.929 - 1TET O2 11 0.951 2.352 1.959 - 1TET C10 12 0.860 2.398 1.863 - 1TET C11 13 1.125 2.338 1.801 - 1TET C12 14 1.260 2.333 1.767 - 1TET C13 15 1.404 2.323 2.117 - 1TET C14 16 1.383 2.404 2.224 - 1TET C15 17 1.459 2.375 2.338 - 1TET C16 18 1.558 2.282 2.339 - 1TET C17 19 1.577 2.200 2.225 - 1TET C18 20 1.505 2.223 2.115 - 1TET C19 21 1.690 2.099 2.220 - 1TET N1 22 1.757 2.090 2.091 - 1TET C20 23 1.624 1.961 2.250 - 1TET C21 24 1.599 2.407 1.895 - 1TET C22 25 1.727 2.421 1.854 - 1TET H1 26 1.715 2.221 1.582 - 1TET H2 27 1.472 2.205 1.653 - 1TET H3 28 1.141 2.331 2.131 - 1TET H4 29 0.912 2.464 1.792 - 1TET H5 30 0.780 2.449 1.917 - 1TET H6 31 0.813 2.313 1.812 - 1TET H7 32 1.057 2.346 1.717 - 1TET H8 33 1.276 2.344 1.660 - 1TET H9 34 1.304 2.478 2.217 - 1TET H10 35 1.432 2.439 2.421 - 1TET H11 36 1.605 2.259 2.434 - 1TET H12 37 1.504 2.150 2.035 - 1TET H13 38 1.764 2.110 2.299 - 1TET H14 39 1.706 2.084 2.003 - 1TET H15 40 1.704 1.888 2.264 - 1TET H16 41 1.566 1.923 2.166 - 1TET H17 42 1.566 1.968 2.341 - 1TET H18 43 1.568 2.468 1.979 - 1TET H19 44 1.811 2.462 1.907 - 2TET C23 45 1.881 2.028 2.084 - 2TET O3 46 1.938 1.996 2.190 - 2TET C24 47 1.945 1.994 1.959 - 2TET C25 48 1.892 2.027 1.838 - 2TET C26 49 1.946 1.994 1.713 - 2TET C27 50 2.071 1.933 1.708 - 2TET C28 51 2.147 1.911 1.581 - 2TET C29 52 2.283 1.951 1.554 - 2TET C30 53 2.336 1.940 1.423 - 2TET C31 54 2.259 1.875 1.325 - 2TET O4 55 2.295 1.857 1.194 - 2TET C32 56 2.416 1.914 1.136 - 2TET C33 57 2.132 1.828 1.357 - 2TET C34 58 2.074 1.846 1.483 - 2TET C35 59 2.367 2.023 1.651 - 2TET C36 60 2.494 1.973 1.676 - 2TET C37 61 2.570 2.030 1.777 - 2TET C38 62 2.529 2.141 1.843 - 2TET C39 63 2.403 2.199 1.820 - 2TET C40 64 2.315 2.130 1.732 - 2TET C41 65 2.376 2.332 1.887 - 2TET N2 66 2.263 2.327 1.974 - 2TET C42 67 2.349 2.447 1.785 - 2TET C43 68 2.136 1.904 1.832 - 2TET C44 69 2.077 1.937 1.952 - 2TET H20 70 1.795 2.078 1.830 - 2TET H21 71 1.895 2.022 1.621 - 2TET H22 72 2.431 1.988 1.402 - 2TET H23 73 2.399 2.018 1.109 - 2TET H24 74 2.446 1.850 1.052 - 2TET H25 75 2.495 1.916 1.211 - 2TET H26 76 2.069 1.775 1.287 - 2TET H27 77 1.973 1.811 1.496 - 2TET H28 78 2.536 1.883 1.632 - 2TET H29 79 2.669 1.993 1.803 - 2TET H30 80 2.602 2.183 1.912 - 2TET H31 81 2.213 2.163 1.719 - 2TET H32 82 2.463 2.357 1.949 - 2TET H33 83 2.175 2.359 1.935 - 2TET H34 84 2.250 2.439 1.739 - 2TET H35 85 2.427 2.452 1.709 - 2TET H36 86 2.352 2.543 1.838 - 2TET H37 87 2.236 1.859 1.829 - 2TET H38 88 2.129 1.909 2.043 - 3TET C45 89 2.264 2.320 2.108 - 3TET O5 90 2.369 2.297 2.161 - 3TET C46 91 2.149 2.373 2.181 - 3TET C47 92 2.020 2.375 2.126 - 3TET C48 93 1.914 2.425 2.201 - 3TET C49 94 1.929 2.471 2.330 - 3TET C50 95 1.813 2.517 2.415 - 3TET C51 96 1.803 2.493 2.552 - 3TET C52 97 1.709 2.565 2.623 - 3TET C53 98 1.618 2.653 2.567 - 3TET O6 99 1.527 2.714 2.647 - 3TET C54 100 1.469 2.830 2.601 - 3TET C55 101 1.622 2.673 2.427 - 3TET C56 102 1.719 2.603 2.356 - 3TET C57 103 1.887 2.399 2.627 - 3TET C58 104 1.968 2.439 2.734 - 3TET C59 105 2.047 2.345 2.799 - 3TET C60 106 2.056 2.210 2.757 - 3TET C61 107 1.977 2.167 2.647 - 3TET C62 108 1.899 2.263 2.576 - 3TET C63 109 1.993 2.022 2.609 - 3TET N3 110 2.083 2.013 2.495 - 3TET C64 111 1.852 1.963 2.577 - 3TET C65 112 2.057 2.471 2.388 - 3TET C66 113 2.171 2.417 2.313 - 3TET H39 114 2.011 2.353 2.021 - 3TET H40 115 1.820 2.438 2.150 - 3TET H41 116 1.713 2.548 2.731 - 3TET H42 117 1.432 2.886 2.687 - 3TET H43 118 1.381 2.812 2.539 - 3TET H44 119 1.543 2.893 2.551 - 3TET H45 120 1.552 2.733 2.371 - 3TET H46 121 1.718 2.630 2.251 - 3TET H47 122 1.949 2.534 2.784 - 3TET H48 123 2.100 2.372 2.890 - 3TET H49 124 2.122 2.136 2.802 - 3TET H50 125 1.842 2.220 2.493 - 3TET H51 126 2.031 1.966 2.696 - 3TET H52 127 2.050 2.008 2.399 - 3TET H53 128 1.851 1.854 2.569 - 3TET H54 129 1.792 2.005 2.496 - 3TET H55 130 1.790 1.982 2.664 - 3TET H56 131 2.080 2.501 2.490 - 3TET H57 132 2.268 2.409 2.363 - 4TET C67 133 2.216 1.971 2.516 - 4TET O7 134 2.254 1.944 2.632 - 4TET C68 135 2.304 1.941 2.399 - 4TET C69 136 2.278 1.987 2.271 - 4TET C70 137 2.373 1.963 2.166 - 4TET C71 138 2.486 1.875 2.191 - 4TET C72 139 2.573 1.820 2.082 - 4TET C73 140 2.716 1.840 2.092 - 4TET C74 141 2.793 1.777 1.996 - 4TET C75 142 2.735 1.701 1.891 - 4TET O8 143 2.804 1.636 1.789 - 4TET C76 144 2.943 1.625 1.811 - 4TET C77 145 2.596 1.697 1.876 - 4TET C78 146 2.517 1.750 1.968 - 4TET C79 147 2.777 1.929 2.189 - 4TET C80 148 2.886 1.889 2.269 - 4TET C81 149 2.939 1.966 2.363 - 4TET C82 150 2.903 2.105 2.373 - 4TET C83 151 2.797 2.151 2.296 - 4TET C84 152 2.732 2.062 2.208 - 4TET C85 153 2.748 2.291 2.319 - 4TET N4 154 2.615 2.292 2.378 - 4TET C86 155 2.736 2.376 2.186 - 4TET C87 156 2.509 1.832 2.322 - 4TET C88 157 2.421 1.863 2.419 - 4TET H58 158 2.191 2.049 2.253 - 4TET H59 159 2.349 1.992 2.065 - 4TET H60 160 2.902 1.784 1.993 - 4TET H61 161 2.987 1.559 1.736 - 4TET H62 162 2.964 1.585 1.911 - 4TET H63 163 2.990 1.723 1.802 - 4TET H64 164 2.553 1.650 1.788 - 4TET H65 165 2.409 1.745 1.959 - 4TET H66 166 2.910 1.784 2.256 - 4TET H67 167 3.025 1.935 2.422 - 4TET H68 168 2.953 2.168 2.446 - 4TET H69 169 2.657 2.104 2.141 - 4TET H70 170 2.814 2.345 2.387 - 4TET H71 171 2.539 2.265 2.315 - 4TET H72 172 2.834 2.370 2.137 - 4TET H73 173 2.717 2.480 2.217 - 4TET H74 174 2.658 2.346 2.117 - 4TET H75 175 2.592 1.768 2.352 - 4TET H76 176 2.439 1.819 2.517 - 5CAP C89 177 2.071 2.310 1.519 - 5CAP O9 178 1.936 2.345 1.560 - 5CAP H77 179 2.065 2.300 1.410 - 5CAP H78 180 2.094 2.213 1.561 - 5CAP H79 181 2.143 2.389 1.538 - 6CAP C90 182 2.611 2.025 2.700 - 6CAP C91 183 2.672 2.162 2.719 - 6CAP C92 184 2.812 2.149 2.777 - 6CAP C93 185 2.585 2.246 2.821 - 6CAP O10 186 2.690 2.238 2.596 - 6CAP C94 187 2.589 2.241 2.507 - 6CAP O11 188 2.470 2.225 2.524 - 6CAP H80 189 2.658 1.968 2.621 - 6CAP H81 190 2.505 2.038 2.678 - 6CAP H82 191 2.615 1.959 2.788 - 6CAP H83 192 2.870 2.099 2.700 - 6CAP H84 193 2.814 2.085 2.866 - 6CAP H85 194 2.857 2.247 2.793 - 6CAP H86 195 2.482 2.240 2.785 - 6CAP H87 196 2.592 2.197 2.918 - 6CAP H88 197 2.633 2.344 2.832 - 4.34726 4.34726 4.34726 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26000.0 - 197 - 1TET C1 1 2.011 2.497 1.937 - 1TET O1 2 2.102 2.421 1.898 - 1TET C2 3 1.878 2.464 1.893 - 1TET C3 4 1.843 2.368 1.801 - 1TET C4 5 1.705 2.338 1.784 - 1TET C5 6 1.606 2.402 1.851 - 1TET C6 7 1.460 2.376 1.826 - 1TET C7 8 1.366 2.345 1.930 - 1TET C8 9 1.233 2.331 1.897 - 1TET C9 10 1.185 2.345 1.764 - 1TET O2 11 1.051 2.330 1.746 - 1TET C10 12 0.985 2.400 1.639 - 1TET C11 13 1.283 2.383 1.668 - 1TET C12 14 1.418 2.389 1.701 - 1TET C13 15 1.416 2.309 2.062 - 1TET C14 16 1.363 2.374 2.172 - 1TET C15 17 1.412 2.357 2.298 - 1TET C16 18 1.494 2.247 2.318 - 1TET C17 19 1.547 2.166 2.212 - 1TET C18 20 1.509 2.209 2.078 - 1TET C19 21 1.631 2.047 2.241 - 1TET N1 22 1.703 2.010 2.123 - 1TET C20 23 1.555 1.929 2.292 - 1TET C21 24 1.640 2.493 1.946 - 1TET C22 25 1.771 2.526 1.966 - 1TET H1 26 1.916 2.312 1.743 - 1TET H2 27 1.685 2.270 1.701 - 1TET H3 28 1.165 2.315 1.980 - 1TET H4 29 0.881 2.425 1.665 - 1TET H5 30 0.987 2.335 1.550 - 1TET H6 31 1.030 2.496 1.612 - 1TET H7 32 1.249 2.402 1.566 - 1TET H8 33 1.484 2.418 1.621 - 1TET H9 34 1.297 2.460 2.165 - 1TET H10 35 1.373 2.419 2.379 - 1TET H11 36 1.540 2.237 2.416 - 1TET H12 37 1.533 2.153 1.988 - 1TET H13 38 1.701 2.084 2.316 - 1TET H14 39 1.661 2.024 2.031 - 1TET H15 40 1.519 1.948 2.393 - 1TET H16 41 1.622 1.844 2.304 - 1TET H17 42 1.473 1.901 2.223 - 1TET H18 43 1.565 2.536 2.012 - 1TET H19 44 1.792 2.599 2.043 - 2TET C23 45 1.837 1.982 2.126 - 2TET O3 46 1.893 1.952 2.228 - 2TET C24 47 1.909 1.978 1.996 - 2TET C25 48 1.862 2.045 1.882 - 2TET C26 49 1.930 2.051 1.760 - 2TET C27 50 2.056 1.984 1.743 - 2TET C28 51 2.125 1.980 1.610 - 2TET C29 52 2.264 1.995 1.586 - 2TET C30 53 2.314 1.971 1.453 - 2TET C31 54 2.225 1.957 1.342 - 2TET O4 55 2.286 1.961 1.220 - 2TET C32 56 2.211 1.941 1.094 - 2TET C33 57 2.081 1.943 1.365 - 2TET C34 58 2.040 1.947 1.498 - 2TET C35 59 2.364 2.022 1.686 - 2TET C36 60 2.480 1.947 1.693 - 2TET C37 61 2.577 1.977 1.791 - 2TET C38 62 2.560 2.072 1.890 - 2TET C39 63 2.445 2.147 1.885 - 2TET C40 64 2.347 2.125 1.783 - 2TET C41 65 2.432 2.263 1.982 - 2TET N2 66 2.305 2.255 2.049 - 2TET C42 67 2.444 2.396 1.907 - 2TET C43 68 2.106 1.919 1.862 - 2TET C44 69 2.034 1.913 1.979 - 2TET H20 70 1.774 2.108 1.888 - 2TET H21 71 1.883 2.107 1.679 - 2TET H22 72 2.420 1.985 1.433 - 2TET H23 73 2.127 2.010 1.080 - 2TET H24 74 2.177 1.837 1.087 - 2TET H25 75 2.287 1.959 1.018 - 2TET H26 76 2.005 1.936 1.287 - 2TET H27 77 1.935 1.932 1.515 - 2TET H28 78 2.498 1.860 1.632 - 2TET H29 79 2.665 1.913 1.783 - 2TET H30 80 2.636 2.085 1.966 - 2TET H31 81 2.257 2.186 1.776 - 2TET H32 82 2.520 2.257 2.047 - 2TET H33 83 2.223 2.293 2.001 - 2TET H34 84 2.364 2.406 1.834 - 2TET H35 85 2.542 2.399 1.858 - 2TET H36 86 2.436 2.482 1.975 - 2TET H37 87 2.200 1.863 1.858 - 2TET H38 88 2.081 1.861 2.062 - 3TET C45 89 2.284 2.237 2.182 - 3TET O5 90 2.383 2.213 2.253 - 3TET C46 91 2.159 2.275 2.250 - 3TET C47 92 2.039 2.278 2.180 - 3TET C48 93 1.921 2.320 2.246 - 3TET C49 94 1.922 2.354 2.380 - 3TET C50 95 1.801 2.405 2.443 - 3TET C51 96 1.769 2.370 2.575 - 3TET C52 97 1.654 2.436 2.631 - 3TET C53 98 1.577 2.530 2.568 - 3TET O6 99 1.463 2.581 2.628 - 3TET C54 100 1.387 2.674 2.571 - 3TET C55 101 1.620 2.558 2.440 - 3TET C56 102 1.724 2.500 2.376 - 3TET C57 103 1.829 2.264 2.665 - 3TET C58 104 1.834 2.273 2.803 - 3TET C59 105 1.861 2.165 2.885 - 3TET C60 106 1.895 2.044 2.828 - 3TET C61 107 1.904 2.032 2.688 - 3TET C62 108 1.859 2.136 2.606 - 3TET C63 109 1.946 1.904 2.633 - 3TET N3 110 2.052 1.918 2.532 - 3TET C64 111 1.827 1.835 2.559 - 3TET C65 112 2.039 2.341 2.452 - 3TET C66 113 2.158 2.308 2.384 - 3TET H39 114 2.034 2.245 2.077 - 3TET H40 115 1.829 2.337 2.190 - 3TET H41 116 1.615 2.401 2.726 - 3TET H42 117 1.295 2.688 2.627 - 3TET H43 118 1.362 2.650 2.467 - 3TET H44 119 1.435 2.772 2.562 - 3TET H45 120 1.569 2.631 2.380 - 3TET H46 121 1.753 2.532 2.277 - 3TET H47 122 1.819 2.373 2.844 - 3TET H48 123 1.864 2.188 2.991 - 3TET H49 124 1.917 1.962 2.895 - 3TET H50 125 1.852 2.120 2.499 - 3TET H51 126 1.980 1.846 2.719 - 3TET H52 127 2.023 1.923 2.435 - 3TET H53 128 1.737 1.833 2.621 - 3TET H54 129 1.853 1.732 2.533 - 3TET H55 130 1.800 1.887 2.466 - 3TET H56 131 2.044 2.371 2.557 - 3TET H57 132 2.254 2.308 2.435 - 4TET C67 133 2.188 1.887 2.553 - 4TET O7 134 2.227 1.887 2.672 - 4TET C68 135 2.273 1.860 2.445 - 4TET C69 136 2.252 1.904 2.314 - 4TET C70 137 2.346 1.882 2.214 - 4TET C71 138 2.464 1.804 2.242 - 4TET C72 139 2.552 1.772 2.136 - 4TET C73 140 2.691 1.780 2.146 - 4TET C74 141 2.769 1.729 2.035 - 4TET C75 142 2.713 1.668 1.919 - 4TET O8 143 2.804 1.631 1.826 - 4TET C76 144 2.758 1.618 1.692 - 4TET C77 145 2.575 1.655 1.917 - 4TET C78 146 2.499 1.706 2.022 - 4TET C79 147 2.760 1.851 2.251 - 4TET C80 148 2.879 1.805 2.305 - 4TET C81 149 2.948 1.881 2.409 - 4TET C82 150 2.895 2.000 2.453 - 4TET C83 151 2.777 2.047 2.394 - 4TET C84 152 2.711 1.969 2.301 - 4TET C85 153 2.711 2.179 2.431 - 4TET N4 154 2.814 2.275 2.470 - 4TET C86 155 2.623 2.145 2.552 - 4TET C87 156 2.482 1.756 2.375 - 4TET C88 157 2.385 1.779 2.474 - 4TET H58 158 2.163 1.960 2.289 - 4TET H59 159 2.326 1.919 2.113 - 4TET H60 160 2.876 1.745 2.022 - 4TET H61 161 2.848 1.594 1.635 - 4TET H62 162 2.726 1.710 1.643 - 4TET H63 163 2.681 1.541 1.679 - 4TET H64 164 2.526 1.612 1.829 - 4TET H65 165 2.392 1.691 2.016 - 4TET H66 166 2.925 1.715 2.265 - 4TET H67 167 3.030 1.837 2.464 - 4TET H68 168 2.940 2.051 2.536 - 4TET H69 169 2.620 2.006 2.255 - 4TET H70 170 2.644 2.222 2.356 - 4TET H71 171 2.904 2.240 2.501 - 4TET H72 172 2.551 2.065 2.530 - 4TET H73 173 2.563 2.232 2.581 - 4TET H74 174 2.685 2.120 2.638 - 4TET H75 175 2.573 1.704 2.401 - 4TET H76 176 2.406 1.740 2.572 - 5CAP C89 177 2.159 2.627 2.063 - 5CAP O9 178 2.031 2.611 2.009 - 5CAP H77 179 2.195 2.537 2.113 - 5CAP H78 180 2.149 2.701 2.143 - 5CAP H79 181 2.232 2.666 1.991 - 6CAP C90 182 2.632 2.582 2.164 - 6CAP C91 183 2.756 2.557 2.243 - 6CAP C92 184 2.797 2.688 2.307 - 6CAP C93 185 2.865 2.518 2.142 - 6CAP O10 186 2.724 2.450 2.341 - 6CAP C94 187 2.828 2.402 2.415 - 6CAP O11 188 2.923 2.463 2.449 - 6CAP H80 189 2.621 2.483 2.118 - 6CAP H81 190 2.639 2.667 2.095 - 6CAP H82 191 2.547 2.603 2.230 - 6CAP H83 192 2.895 2.678 2.356 - 6CAP H84 193 2.723 2.712 2.383 - 6CAP H85 194 2.805 2.765 2.230 - 6CAP H86 195 2.883 2.594 2.065 - 6CAP H87 196 2.964 2.510 2.187 - 6CAP H88 197 2.835 2.423 2.095 - 4.35836 4.35836 4.35836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40000.0 - 197 - 1TET C1 1 1.551 2.858 1.922 - 1TET O1 2 1.483 2.961 1.927 - 1TET C2 3 1.485 2.724 1.917 - 1TET C3 4 1.560 2.604 1.924 - 1TET C4 5 1.489 2.482 1.921 - 1TET C5 6 1.353 2.479 1.899 - 1TET C6 7 1.283 2.348 1.899 - 1TET C7 8 1.315 2.234 1.982 - 1TET C8 9 1.253 2.113 1.966 - 1TET C9 10 1.160 2.101 1.857 - 1TET O2 11 1.095 1.979 1.845 - 1TET C10 12 0.957 1.999 1.824 - 1TET C11 13 1.128 2.209 1.780 - 1TET C12 14 1.188 2.328 1.798 - 1TET C13 15 1.404 2.246 2.096 - 1TET C14 16 1.394 2.352 2.185 - 1TET C15 17 1.480 2.364 2.299 - 1TET C16 18 1.585 2.274 2.323 - 1TET C17 19 1.595 2.172 2.225 - 1TET C18 20 1.506 2.155 2.120 - 1TET C19 21 1.702 2.069 2.255 - 1TET N1 22 1.769 2.025 2.133 - 1TET C20 23 1.643 1.946 2.325 - 1TET C21 24 1.284 2.589 1.888 - 1TET C22 25 1.349 2.717 1.889 - 1TET H1 26 1.667 2.604 1.933 - 1TET H2 27 1.551 2.394 1.937 - 1TET H3 28 1.268 2.028 2.032 - 1TET H4 29 0.904 1.917 1.874 - 1TET H5 30 0.933 2.002 1.718 - 1TET H6 31 0.914 2.087 1.872 - 1TET H7 32 1.059 2.205 1.696 - 1TET H8 33 1.160 2.404 1.727 - 1TET H9 34 1.318 2.426 2.160 - 1TET H10 35 1.468 2.447 2.368 - 1TET H11 36 1.645 2.294 2.412 - 1TET H12 37 1.516 2.069 2.055 - 1TET H13 38 1.785 2.113 2.310 - 1TET H14 39 1.717 2.035 2.046 - 1TET H15 40 1.553 1.917 2.269 - 1TET H16 41 1.607 1.973 2.425 - 1TET H17 42 1.711 1.860 2.329 - 1TET H18 43 1.177 2.587 1.872 - 1TET H19 44 1.284 2.801 1.866 - 2TET C23 45 1.901 1.982 2.119 - 2TET O3 46 1.972 1.959 2.218 - 2TET C24 47 1.965 1.988 1.995 - 2TET C25 48 1.937 2.086 1.902 - 2TET C26 49 1.999 2.092 1.778 - 2TET C27 50 2.102 2.004 1.737 - 2TET C28 51 2.148 1.997 1.598 - 2TET C29 52 2.286 1.979 1.565 - 2TET C30 53 2.317 1.967 1.424 - 2TET C31 54 2.217 1.959 1.329 - 2TET O4 55 2.238 1.971 1.193 - 2TET C32 56 2.372 1.978 1.147 - 2TET C33 57 2.082 1.963 1.367 - 2TET C34 58 2.047 1.986 1.500 - 2TET C35 59 2.397 1.967 1.665 - 2TET C36 60 2.484 1.862 1.665 - 2TET C37 61 2.586 1.860 1.757 - 2TET C38 62 2.603 1.961 1.849 - 2TET C39 63 2.522 2.074 1.846 - 2TET C40 64 2.418 2.072 1.758 - 2TET C41 65 2.562 2.200 1.916 - 2TET N2 66 2.442 2.246 1.981 - 2TET C42 67 2.608 2.306 1.811 - 2TET C43 68 2.132 1.903 1.829 - 2TET C44 69 2.066 1.898 1.956 - 2TET H20 70 1.856 2.157 1.917 - 2TET H21 71 1.947 2.150 1.702 - 2TET H22 72 2.418 1.952 1.389 - 2TET H23 73 2.434 1.897 1.186 - 2TET H24 74 2.416 2.077 1.167 - 2TET H25 75 2.369 1.960 1.039 - 2TET H26 76 2.007 1.964 1.290 - 2TET H27 77 1.943 1.991 1.529 - 2TET H28 78 2.475 1.790 1.585 - 2TET H29 79 2.646 1.770 1.761 - 2TET H30 80 2.682 1.945 1.921 - 2TET H31 81 2.360 2.163 1.745 - 2TET H32 82 2.650 2.181 1.980 - 2TET H33 83 2.354 2.228 1.932 - 2TET H34 84 2.645 2.394 1.864 - 2TET H35 85 2.533 2.344 1.742 - 2TET H36 86 2.688 2.257 1.755 - 2TET H37 87 2.211 1.838 1.792 - 2TET H38 88 2.084 1.819 2.029 - 3TET C45 89 2.432 2.288 2.109 - 3TET O5 90 2.533 2.306 2.180 - 3TET C46 91 2.301 2.308 2.164 - 3TET C47 92 2.177 2.295 2.093 - 3TET C48 93 2.055 2.346 2.133 - 3TET C49 94 2.045 2.412 2.259 - 3TET C50 95 1.921 2.480 2.295 - 3TET C51 96 1.860 2.474 2.419 - 3TET C52 97 1.746 2.554 2.440 - 3TET C53 98 1.690 2.637 2.345 - 3TET O6 99 1.588 2.713 2.392 - 3TET C54 100 1.511 2.783 2.297 - 3TET C55 101 1.743 2.633 2.218 - 3TET C56 102 1.852 2.553 2.191 - 3TET C57 103 1.914 2.392 2.527 - 3TET C58 104 1.928 2.451 2.648 - 3TET C59 105 1.968 2.390 2.766 - 3TET C60 106 1.999 2.257 2.760 - 3TET C61 107 1.984 2.185 2.636 - 3TET C62 108 1.943 2.257 2.528 - 3TET C63 109 2.027 2.040 2.628 - 3TET N3 110 2.120 2.019 2.517 - 3TET C64 111 1.908 1.950 2.601 - 3TET C65 112 2.161 2.421 2.338 - 3TET C66 113 2.283 2.360 2.294 - 3TET H39 114 2.172 2.238 2.001 - 3TET H40 115 1.967 2.334 2.069 - 3TET H41 116 1.698 2.557 2.537 - 3TET H42 117 1.455 2.712 2.235 - 3TET H43 118 1.569 2.854 2.238 - 3TET H44 119 1.436 2.840 2.352 - 3TET H45 120 1.711 2.704 2.142 - 3TET H46 121 1.898 2.561 2.093 - 3TET H47 122 1.904 2.557 2.660 - 3TET H48 123 1.987 2.438 2.862 - 3TET H49 124 2.032 2.208 2.850 - 3TET H50 125 1.938 2.210 2.430 - 3TET H51 126 2.070 2.011 2.724 - 3TET H52 127 2.109 2.061 2.425 - 3TET H53 128 1.839 1.939 2.685 - 3TET H54 129 1.936 1.845 2.585 - 3TET H55 130 1.852 1.983 2.514 - 3TET H56 131 2.156 2.459 2.440 - 3TET H57 132 2.369 2.379 2.356 - 4TET C67 133 2.249 1.962 2.531 - 4TET O7 134 2.284 1.936 2.647 - 4TET C68 135 2.341 1.928 2.422 - 4TET C69 136 2.308 1.927 2.282 - 4TET C70 137 2.397 1.872 2.183 - 4TET C71 138 2.521 1.816 2.224 - 4TET C72 139 2.601 1.746 2.130 - 4TET C73 140 2.743 1.755 2.113 - 4TET C74 141 2.805 1.683 2.007 - 4TET C75 142 2.730 1.594 1.930 - 4TET O8 143 2.800 1.534 1.830 - 4TET C76 144 2.725 1.470 1.723 - 4TET C77 145 2.587 1.580 1.949 - 4TET C78 146 2.531 1.658 2.047 - 4TET C79 147 2.827 1.844 2.195 - 4TET C80 148 2.948 1.787 2.243 - 4TET C81 149 3.037 1.878 2.317 - 4TET C82 150 3.000 2.008 2.344 - 4TET C83 151 2.880 2.063 2.300 - 4TET C84 152 2.797 1.980 2.226 - 4TET C85 153 2.850 2.209 2.326 - 4TET N4 154 2.717 2.215 2.382 - 4TET C86 155 2.847 2.293 2.199 - 4TET C87 156 2.559 1.834 2.358 - 4TET C88 157 2.466 1.876 2.456 - 4TET H58 158 2.218 1.981 2.252 - 4TET H59 159 2.373 1.880 2.077 - 4TET H60 160 2.912 1.692 1.993 - 4TET H61 161 2.802 1.429 1.656 - 4TET H62 162 2.664 1.545 1.673 - 4TET H63 163 2.663 1.390 1.765 - 4TET H64 164 2.523 1.511 1.895 - 4TET H65 165 2.423 1.652 2.050 - 4TET H66 166 2.977 1.687 2.210 - 4TET H67 167 3.133 1.847 2.354 - 4TET H68 168 3.063 2.074 2.404 - 4TET H69 169 2.704 2.020 2.184 - 4TET H70 170 2.931 2.254 2.385 - 4TET H71 171 2.644 2.241 2.315 - 4TET H72 172 2.941 2.292 2.143 - 4TET H73 173 2.814 2.396 2.218 - 4TET H74 174 2.773 2.246 2.133 - 4TET H75 175 2.659 1.808 2.390 - 4TET H76 176 2.488 1.866 2.562 - 5CAP C89 177 1.758 2.981 1.945 - 5CAP O9 178 1.687 2.860 1.914 - 5CAP H77 179 1.717 3.063 1.884 - 5CAP H78 180 1.862 2.967 1.915 - 5CAP H79 181 1.750 3.009 2.050 - 6CAP C90 182 2.553 2.399 2.764 - 6CAP C91 183 2.503 2.281 2.670 - 6CAP C92 184 2.359 2.299 2.642 - 6CAP C93 185 2.524 2.147 2.738 - 6CAP O10 186 2.565 2.294 2.536 - 6CAP C94 187 2.685 2.249 2.510 - 6CAP O11 188 2.777 2.251 2.595 - 6CAP H80 189 2.658 2.380 2.787 - 6CAP H81 190 2.491 2.403 2.855 - 6CAP H82 191 2.556 2.494 2.711 - 6CAP H83 192 2.293 2.292 2.730 - 6CAP H84 193 2.321 2.220 2.576 - 6CAP H85 194 2.341 2.394 2.591 - 6CAP H86 195 2.620 2.146 2.792 - 6CAP H87 196 2.447 2.129 2.814 - 6CAP H88 197 2.534 2.064 2.669 - 4.34616 4.34616 4.34616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48000.0 - 197 - 1TET C1 1 2.029 2.467 1.622 - 1TET O1 2 2.127 2.503 1.688 - 1TET C2 3 1.900 2.529 1.657 - 1TET C3 4 1.777 2.472 1.604 - 1TET C4 5 1.657 2.530 1.635 - 1TET C5 6 1.643 2.626 1.730 - 1TET C6 7 1.508 2.672 1.769 - 1TET C7 8 1.475 2.677 1.905 - 1TET C8 9 1.343 2.724 1.938 - 1TET C9 10 1.245 2.757 1.840 - 1TET O2 11 1.115 2.798 1.874 - 1TET C10 12 1.058 2.911 1.806 - 1TET C11 13 1.280 2.733 1.705 - 1TET C12 14 1.414 2.697 1.670 - 1TET C13 15 1.553 2.612 2.011 - 1TET C14 16 1.627 2.691 2.105 - 1TET C15 17 1.704 2.627 2.206 - 1TET C16 18 1.698 2.484 2.212 - 1TET C17 19 1.621 2.411 2.126 - 1TET C18 20 1.555 2.474 2.020 - 1TET C19 21 1.621 2.263 2.147 - 1TET N1 22 1.715 2.209 2.052 - 1TET C20 23 1.490 2.190 2.126 - 1TET C21 24 1.762 2.682 1.787 - 1TET C22 25 1.888 2.629 1.753 - 1TET H1 26 1.787 2.396 1.528 - 1TET H2 27 1.569 2.486 1.590 - 1TET H3 28 1.319 2.730 2.043 - 1TET H4 29 0.951 2.893 1.795 - 1TET H5 30 1.101 2.928 1.706 - 1TET H6 31 1.059 3.001 1.868 - 1TET H7 32 1.209 2.750 1.625 - 1TET H8 33 1.442 2.692 1.565 - 1TET H9 34 1.621 2.799 2.098 - 1TET H10 35 1.760 2.686 2.278 - 1TET H11 36 1.749 2.441 2.296 - 1TET H12 37 1.502 2.416 1.946 - 1TET H13 38 1.655 2.240 2.248 - 1TET H14 39 1.771 2.276 2.000 - 1TET H15 40 1.463 2.199 2.020 - 1TET H16 41 1.413 2.233 2.191 - 1TET H17 42 1.496 2.086 2.156 - 1TET H18 43 1.749 2.763 1.857 - 1TET H19 44 1.975 2.672 1.801 - 2TET C23 45 1.758 2.078 2.039 - 2TET O3 46 1.721 1.989 2.118 - 2TET C24 47 1.840 2.042 1.922 - 2TET C25 48 1.874 2.138 1.823 - 2TET C26 49 1.940 2.115 1.706 - 2TET C27 50 1.981 1.985 1.681 - 2TET C28 51 2.063 1.946 1.568 - 2TET C29 52 2.191 1.889 1.577 - 2TET C30 53 2.257 1.847 1.460 - 2TET C31 54 2.200 1.877 1.336 - 2TET O4 55 2.266 1.827 1.226 - 2TET C32 56 2.200 1.841 1.101 - 2TET C33 57 2.076 1.937 1.334 - 2TET C34 58 2.000 1.963 1.444 - 2TET C35 59 2.267 1.881 1.704 - 2TET C36 60 2.337 1.764 1.737 - 2TET C37 61 2.402 1.753 1.857 - 2TET C38 62 2.403 1.862 1.946 - 2TET C39 63 2.346 1.989 1.907 - 2TET C40 64 2.274 1.990 1.786 - 2TET C41 65 2.340 2.106 2.003 - 2TET N2 66 2.225 2.081 2.087 - 2TET C42 67 2.334 2.243 1.939 - 2TET C43 68 1.959 1.885 1.779 - 2TET C44 69 1.887 1.907 1.897 - 2TET H20 70 1.854 2.245 1.826 - 2TET H21 71 1.957 2.200 1.640 - 2TET H22 72 2.347 1.786 1.469 - 2TET H23 73 2.099 1.799 1.103 - 2TET H24 74 2.257 1.796 1.019 - 2TET H25 75 2.176 1.941 1.066 - 2TET H26 76 2.027 1.964 1.241 - 2TET H27 77 1.903 2.011 1.431 - 2TET H28 78 2.332 1.684 1.665 - 2TET H29 79 2.456 1.662 1.883 - 2TET H30 80 2.452 1.852 2.042 - 2TET H31 81 2.234 2.083 1.746 - 2TET H32 82 2.429 2.095 2.064 - 2TET H33 83 2.155 2.013 2.060 - 2TET H34 84 2.333 2.322 2.016 - 2TET H35 85 2.244 2.256 1.879 - 2TET H36 86 2.417 2.259 1.870 - 2TET H37 87 1.995 1.784 1.763 - 2TET H38 88 1.859 1.828 1.965 - 3TET C45 89 2.229 2.117 2.220 - 3TET O5 90 2.334 2.150 2.274 - 3TET C46 91 2.114 2.089 2.303 - 3TET C47 92 2.022 1.990 2.277 - 3TET C48 93 1.912 1.967 2.365 - 3TET C49 94 1.894 2.054 2.470 - 3TET C50 95 1.773 2.044 2.551 - 3TET C51 96 1.774 2.040 2.691 - 3TET C52 97 1.645 2.043 2.758 - 3TET C53 98 1.524 2.042 2.696 - 3TET O6 99 1.415 2.052 2.774 - 3TET C54 100 1.298 1.978 2.733 - 3TET C55 101 1.528 2.037 2.559 - 3TET C56 102 1.649 2.028 2.485 - 3TET C57 103 1.892 2.035 2.770 - 3TET C58 104 1.928 2.139 2.856 - 3TET C59 105 2.051 2.128 2.920 - 3TET C60 106 2.135 2.010 2.908 - 3TET C61 107 2.094 1.903 2.825 - 3TET C62 108 1.978 1.926 2.746 - 3TET C63 109 2.179 1.780 2.812 - 3TET N3 110 2.256 1.792 2.688 - 3TET C64 111 2.099 1.653 2.831 - 3TET C65 112 1.985 2.151 2.498 - 3TET C66 113 2.101 2.167 2.418 - 3TET H39 114 2.042 1.927 2.191 - 3TET H40 115 1.840 1.889 2.342 - 3TET H41 116 1.641 2.046 2.867 - 3TET H42 117 1.213 2.022 2.786 - 3TET H43 118 1.300 1.873 2.760 - 3TET H44 119 1.285 1.979 2.624 - 3TET H45 120 1.432 2.036 2.508 - 3TET H46 121 1.649 2.024 2.376 - 3TET H47 122 1.865 2.227 2.850 - 3TET H48 123 2.086 2.215 2.974 - 3TET H49 124 2.225 2.002 2.966 - 3TET H50 125 1.960 1.852 2.669 - 3TET H51 126 2.257 1.777 2.888 - 3TET H52 127 2.228 1.861 2.618 - 3TET H53 128 2.019 1.645 2.758 - 3TET H54 129 2.049 1.650 2.928 - 3TET H55 130 2.160 1.561 2.828 - 3TET H56 131 1.975 2.219 2.582 - 3TET H57 132 2.170 2.247 2.442 - 4TET C67 133 2.362 1.715 2.654 - 4TET O7 134 2.397 1.626 2.735 - 4TET C68 135 2.443 1.729 2.536 - 4TET C69 136 2.419 1.839 2.447 - 4TET C70 137 2.492 1.849 2.332 - 4TET C71 138 2.588 1.753 2.299 - 4TET C72 139 2.665 1.756 2.173 - 4TET C73 140 2.752 1.870 2.146 - 4TET C74 141 2.816 1.882 2.017 - 4TET C75 142 2.809 1.776 1.923 - 4TET O8 143 2.859 1.787 1.797 - 4TET C76 144 3.003 1.821 1.790 - 4TET C77 145 2.728 1.668 1.958 - 4TET C78 146 2.660 1.659 2.078 - 4TET C79 147 2.758 1.984 2.241 - 4TET C80 148 2.808 1.966 2.372 - 4TET C81 149 2.798 2.072 2.462 - 4TET C82 150 2.755 2.193 2.416 - 4TET C83 151 2.703 2.215 2.288 - 4TET C84 152 2.701 2.105 2.203 - 4TET C85 153 2.661 2.358 2.242 - 4TET N4 154 2.519 2.379 2.276 - 4TET C86 155 2.681 2.379 2.093 - 4TET C87 156 2.603 1.643 2.381 - 4TET C88 157 2.531 1.628 2.500 - 4TET H58 158 2.349 1.916 2.478 - 4TET H59 159 2.488 1.936 2.266 - 4TET H60 160 2.870 1.972 1.993 - 4TET H61 161 3.048 1.823 1.689 - 4TET H62 162 3.049 1.751 1.860 - 4TET H63 163 3.020 1.925 1.817 - 4TET H64 164 2.721 1.588 1.884 - 4TET H65 165 2.601 1.572 2.099 - 4TET H66 166 2.847 1.871 2.408 - 4TET H67 167 2.840 2.067 2.562 - 4TET H68 168 2.758 2.275 2.487 - 4TET H69 169 2.660 2.116 2.103 - 4TET H70 170 2.731 2.426 2.291 - 4TET H71 171 2.456 2.299 2.277 - 4TET H72 172 2.598 2.333 2.039 - 4TET H73 173 2.778 2.338 2.064 - 4TET H74 174 2.685 2.485 2.067 - 4TET H75 175 2.683 1.571 2.370 - 4TET H76 176 2.555 1.542 2.560 - 5CAP C89 177 2.159 2.310 1.507 - 5CAP O9 178 2.038 2.379 1.513 - 5CAP H77 179 2.239 2.381 1.480 - 5CAP H78 180 2.154 2.226 1.438 - 5CAP H79 181 2.187 2.266 1.604 - 6CAP C90 182 2.652 2.791 2.347 - 6CAP C91 183 2.521 2.726 2.374 - 6CAP C92 184 2.412 2.804 2.301 - 6CAP C93 185 2.498 2.716 2.525 - 6CAP O10 186 2.549 2.603 2.312 - 6CAP C94 187 2.466 2.498 2.314 - 6CAP O11 188 2.355 2.491 2.362 - 6CAP H80 189 2.652 2.890 2.394 - 6CAP H81 190 2.667 2.808 2.240 - 6CAP H82 191 2.739 2.734 2.381 - 6CAP H83 192 2.433 2.805 2.194 - 6CAP H84 193 2.397 2.904 2.343 - 6CAP H85 194 2.315 2.753 2.309 - 6CAP H86 195 2.396 2.685 2.550 - 6CAP H87 196 2.555 2.632 2.569 - 6CAP H88 197 2.522 2.808 2.578 - 4.35740 4.35740 4.35740 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60000.0 - 197 - 1TET C1 1 1.242 2.546 2.030 - 1TET O1 2 1.132 2.602 2.023 - 1TET C2 3 1.243 2.407 2.084 - 1TET C3 4 1.135 2.324 2.080 - 1TET C4 5 1.146 2.193 2.118 - 1TET C5 6 1.269 2.141 2.171 - 1TET C6 7 1.273 2.010 2.238 - 1TET C7 8 1.368 1.906 2.220 - 1TET C8 9 1.369 1.796 2.303 - 1TET C9 10 1.282 1.779 2.405 - 1TET O2 11 1.287 1.662 2.473 - 1TET C10 12 1.258 1.672 2.613 - 1TET C11 13 1.186 1.882 2.424 - 1TET C12 14 1.186 1.994 2.347 - 1TET C13 15 1.466 1.909 2.119 - 1TET C14 16 1.433 1.919 1.987 - 1TET C15 17 1.529 1.929 1.886 - 1TET C16 18 1.662 1.927 1.926 - 1TET C17 19 1.696 1.924 2.061 - 1TET C18 20 1.600 1.913 2.159 - 1TET C19 21 1.840 1.932 2.104 - 1TET N1 22 1.929 1.977 1.991 - 1TET C20 23 1.901 1.805 2.148 - 1TET C21 24 1.383 2.221 2.167 - 1TET C22 25 1.366 2.354 2.126 - 1TET H1 26 1.039 2.362 2.044 - 1TET H2 27 1.069 2.118 2.124 - 1TET H3 28 1.437 1.713 2.291 - 1TET H4 29 1.264 1.573 2.658 - 1TET H5 30 1.153 1.696 2.633 - 1TET H6 31 1.322 1.735 2.677 - 1TET H7 32 1.111 1.881 2.503 - 1TET H8 33 1.114 2.072 2.373 - 1TET H9 34 1.329 1.921 1.956 - 1TET H10 35 1.497 1.928 1.783 - 1TET H11 36 1.732 1.944 1.844 - 1TET H12 37 1.624 1.905 2.265 - 1TET H13 38 1.844 1.996 2.192 - 1TET H14 39 1.960 1.905 1.926 - 1TET H15 40 1.896 1.726 2.072 - 1TET H16 41 1.848 1.768 2.237 - 1TET H17 42 2.004 1.815 2.185 - 1TET H18 43 1.480 2.186 2.203 - 1TET H19 44 1.452 2.419 2.133 - 2TET C23 45 1.970 2.102 1.952 - 2TET O3 46 1.937 2.199 2.020 - 2TET C24 47 2.061 2.122 1.836 - 2TET C25 48 2.080 2.252 1.785 - 2TET C26 49 2.170 2.268 1.683 - 2TET C27 50 2.248 2.167 1.626 - 2TET C28 51 2.335 2.195 1.507 - 2TET C29 52 2.464 2.127 1.486 - 2TET C30 53 2.537 2.150 1.364 - 2TET C31 54 2.495 2.236 1.264 - 2TET O4 55 2.573 2.273 1.160 - 2TET C32 56 2.650 2.166 1.097 - 2TET C33 57 2.369 2.300 1.284 - 2TET C34 58 2.296 2.272 1.399 - 2TET C35 59 2.524 2.049 1.589 - 2TET C36 60 2.568 1.919 1.563 - 2TET C37 61 2.628 1.848 1.670 - 2TET C38 62 2.643 1.902 1.800 - 2TET C39 63 2.603 2.033 1.833 - 2TET C40 64 2.546 2.103 1.723 - 2TET C41 65 2.626 2.109 1.966 - 2TET N2 66 2.503 2.186 1.992 - 2TET C42 67 2.760 2.184 1.960 - 2TET C43 68 2.229 2.035 1.677 - 2TET C44 69 2.134 2.011 1.779 - 2TET H20 70 2.010 2.330 1.813 - 2TET H21 71 2.180 2.368 1.643 - 2TET H22 72 2.639 2.113 1.355 - 2TET H23 73 2.646 2.173 0.988 - 2TET H24 74 2.616 2.065 1.123 - 2TET H25 75 2.755 2.182 1.124 - 2TET H26 76 2.323 2.368 1.212 - 2TET H27 77 2.196 2.313 1.406 - 2TET H28 78 2.571 1.876 1.463 - 2TET H29 79 2.663 1.747 1.657 - 2TET H30 80 2.679 1.835 1.878 - 2TET H31 81 2.524 2.209 1.730 - 2TET H32 82 2.632 2.032 2.044 - 2TET H33 83 2.449 2.221 1.912 - 2TET H34 84 2.844 2.123 1.924 - 2TET H35 85 2.788 2.231 2.055 - 2TET H36 86 2.744 2.262 1.884 - 2TET H37 87 2.281 1.953 1.628 - 2TET H38 88 2.111 1.908 1.801 - 3TET C45 89 2.487 2.254 2.114 - 3TET O5 90 2.569 2.244 2.208 - 3TET C46 91 2.389 2.366 2.119 - 3TET C47 92 2.360 2.426 2.238 - 3TET C48 93 2.272 2.540 2.249 - 3TET C49 94 2.207 2.587 2.140 - 3TET C50 95 2.132 2.718 2.138 - 3TET C51 96 2.032 2.748 2.235 - 3TET C52 97 1.971 2.878 2.225 - 3TET C53 98 2.005 2.971 2.129 - 3TET O6 99 1.939 3.094 2.134 - 3TET C54 100 1.985 3.201 2.047 - 3TET C55 101 2.095 2.930 2.028 - 3TET C56 102 2.159 2.808 2.035 - 3TET C57 103 1.994 2.655 2.349 - 3TET C58 104 1.995 2.690 2.483 - 3TET C59 105 1.960 2.602 2.586 - 3TET C60 106 1.900 2.476 2.558 - 3TET C61 107 1.896 2.433 2.423 - 3TET C62 108 1.944 2.524 2.324 - 3TET C63 109 1.846 2.292 2.392 - 3TET N3 110 1.958 2.203 2.339 - 3TET C64 111 1.736 2.286 2.282 - 3TET C65 112 2.221 2.517 2.018 - 3TET C66 113 2.309 2.408 2.007 - 3TET H39 114 2.409 2.390 2.329 - 3TET H40 115 2.261 2.579 2.350 - 3TET H41 116 1.904 2.907 2.306 - 3TET H42 117 2.084 3.241 2.072 - 3TET H43 118 1.921 3.289 2.040 - 3TET H44 119 1.983 3.160 1.946 - 3TET H45 120 2.109 2.997 1.944 - 3TET H46 121 2.223 2.778 1.952 - 3TET H47 122 2.025 2.791 2.509 - 3TET H48 123 1.969 2.633 2.690 - 3TET H49 124 1.868 2.414 2.642 - 3TET H50 125 1.929 2.485 2.223 - 3TET H51 126 1.807 2.251 2.486 - 3TET H52 127 1.974 2.206 2.239 - 3TET H53 128 1.721 2.181 2.253 - 3TET H54 129 1.759 2.345 2.193 - 3TET H55 130 1.646 2.328 2.327 - 3TET H56 131 2.167 2.554 1.931 - 3TET H57 132 2.324 2.356 1.913 - 4TET C67 133 2.031 2.111 2.410 - 4TET O7 134 2.004 2.087 2.526 - 4TET C68 135 2.140 2.038 2.340 - 4TET C69 136 2.202 1.924 2.397 - 4TET C70 137 2.291 1.848 2.328 - 4TET C71 138 2.336 1.882 2.203 - 4TET C72 139 2.412 1.789 2.121 - 4TET C73 140 2.524 1.725 2.161 - 4TET C74 141 2.588 1.632 2.083 - 4TET C75 142 2.535 1.597 1.956 - 4TET O8 143 2.607 1.509 1.876 - 4TET C76 144 2.528 1.436 1.782 - 4TET C77 145 2.424 1.668 1.908 - 4TET C78 146 2.368 1.760 1.991 - 4TET C79 147 2.583 1.749 2.296 - 4TET C80 148 2.615 1.641 2.376 - 4TET C81 149 2.676 1.659 2.498 - 4TET C82 150 2.703 1.789 2.548 - 4TET C83 151 2.679 1.898 2.466 - 4TET C84 152 2.618 1.882 2.340 - 4TET C85 153 2.695 2.036 2.520 - 4TET N4 154 2.571 2.119 2.515 - 4TET C86 155 2.802 2.117 2.446 - 4TET C87 156 2.281 2.004 2.149 - 4TET C88 157 2.187 2.079 2.217 - 4TET H58 158 2.171 1.894 2.496 - 4TET H59 159 2.331 1.755 2.367 - 4TET H60 160 2.677 1.577 2.111 - 4TET H61 161 2.427 1.409 1.812 - 4TET H62 162 2.580 1.343 1.753 - 4TET H63 163 2.504 1.501 1.697 - 4TET H64 164 2.391 1.654 1.806 - 4TET H65 165 2.283 1.809 1.944 - 4TET H66 166 2.588 1.539 2.350 - 4TET H67 167 2.681 1.574 2.566 - 4TET H68 168 2.733 1.801 2.651 - 4TET H69 169 2.594 1.965 2.273 - 4TET H70 170 2.732 2.025 2.621 - 4TET H71 171 2.555 2.173 2.430 - 4TET H72 172 2.814 2.213 2.498 - 4TET H73 173 2.779 2.133 2.340 - 4TET H74 174 2.899 2.066 2.440 - 4TET H75 175 2.313 2.030 2.048 - 4TET H76 176 2.152 2.164 2.160 - 5CAP C89 177 1.359 2.739 1.962 - 5CAP O9 178 1.363 2.606 2.009 - 5CAP H77 179 1.455 2.773 1.922 - 5CAP H78 180 1.331 2.814 2.036 - 5CAP H79 181 1.286 2.761 1.882 - 6CAP C90 182 2.444 2.430 2.783 - 6CAP C91 183 2.350 2.355 2.690 - 6CAP C92 184 2.285 2.457 2.596 - 6CAP C93 185 2.240 2.278 2.769 - 6CAP O10 186 2.435 2.283 2.596 - 6CAP C94 187 2.506 2.169 2.629 - 6CAP O11 188 2.529 2.129 2.741 - 6CAP H80 189 2.523 2.485 2.730 - 6CAP H81 190 2.487 2.362 2.857 - 6CAP H82 191 2.378 2.506 2.826 - 6CAP H83 192 2.212 2.519 2.647 - 6CAP H84 193 2.229 2.401 2.520 - 6CAP H85 194 2.362 2.517 2.547 - 6CAP H86 195 2.285 2.223 2.852 - 6CAP H87 196 2.159 2.345 2.798 - 6CAP H88 197 2.197 2.204 2.702 - 4.36672 4.36672 4.36672 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62000.0 - 197 - 1TET C1 1 1.424 2.737 1.614 - 1TET O1 2 1.351 2.833 1.608 - 1TET C2 3 1.373 2.610 1.678 - 1TET C3 4 1.448 2.490 1.673 - 1TET C4 5 1.395 2.371 1.730 - 1TET C5 6 1.273 2.370 1.791 - 1TET C6 7 1.218 2.244 1.836 - 1TET C7 8 1.266 2.179 1.955 - 1TET C8 9 1.218 2.049 1.979 - 1TET C9 10 1.120 1.989 1.898 - 1TET O2 11 1.085 1.863 1.936 - 1TET C10 12 1.059 1.774 1.828 - 1TET C11 13 1.065 2.064 1.794 - 1TET C12 14 1.114 2.186 1.762 - 1TET C13 15 1.367 2.239 2.047 - 1TET C14 16 1.362 2.374 2.090 - 1TET C15 17 1.449 2.418 2.195 - 1TET C16 18 1.550 2.341 2.242 - 1TET C17 19 1.566 2.210 2.194 - 1TET C18 20 1.476 2.162 2.097 - 1TET C19 21 1.685 2.130 2.241 - 1TET N1 22 1.781 2.134 2.123 - 1TET C20 23 1.652 1.988 2.301 - 1TET C21 24 1.200 2.487 1.802 - 1TET C22 25 1.247 2.600 1.745 - 1TET H1 26 1.551 2.490 1.642 - 1TET H2 27 1.454 2.279 1.727 - 1TET H3 28 1.243 1.995 2.070 - 1TET H4 29 1.070 1.668 1.858 - 1TET H5 30 1.131 1.781 1.746 - 1TET H6 31 0.956 1.790 1.795 - 1TET H7 32 0.985 2.032 1.727 - 1TET H8 33 1.067 2.242 1.681 - 1TET H9 34 1.298 2.448 2.045 - 1TET H10 35 1.458 2.520 2.233 - 1TET H11 36 1.616 2.387 2.315 - 1TET H12 37 1.476 2.056 2.071 - 1TET H13 38 1.731 2.188 2.323 - 1TET H14 39 1.732 2.146 2.036 - 1TET H15 40 1.730 1.946 2.366 - 1TET H16 41 1.641 1.935 2.207 - 1TET H17 42 1.555 1.976 2.350 - 1TET H18 43 1.099 2.494 1.841 - 1TET H19 44 1.191 2.693 1.745 - 2TET C23 45 1.909 2.083 2.125 - 2TET O3 46 1.965 2.040 2.225 - 2TET C24 47 1.979 2.074 1.988 - 2TET C25 48 1.949 2.170 1.893 - 2TET C26 49 2.010 2.157 1.767 - 2TET C27 50 2.096 2.049 1.733 - 2TET C28 51 2.142 2.044 1.594 - 2TET C29 52 2.279 2.011 1.550 - 2TET C30 53 2.310 2.013 1.412 - 2TET C31 54 2.212 2.037 1.311 - 2TET O4 55 2.244 2.027 1.178 - 2TET C32 56 2.334 2.127 1.133 - 2TET C33 57 2.078 2.059 1.358 - 2TET C34 58 2.045 2.064 1.489 - 2TET C35 59 2.392 1.994 1.649 - 2TET C36 60 2.498 1.904 1.622 - 2TET C37 61 2.606 1.892 1.705 - 2TET C38 62 2.616 1.976 1.820 - 2TET C39 63 2.525 2.079 1.844 - 2TET C40 64 2.417 2.086 1.759 - 2TET C41 65 2.547 2.178 1.959 - 2TET N2 66 2.421 2.244 2.016 - 2TET C42 67 2.645 2.286 1.929 - 2TET C43 68 2.129 1.959 1.835 - 2TET C44 69 2.072 1.974 1.963 - 2TET H20 70 1.886 2.253 1.922 - 2TET H21 71 1.979 2.228 1.691 - 2TET H22 72 2.415 2.000 1.387 - 2TET H23 73 2.439 2.097 1.139 - 2TET H24 74 2.320 2.213 1.199 - 2TET H25 75 2.310 2.155 1.030 - 2TET H26 76 1.996 2.072 1.287 - 2TET H27 77 1.942 2.083 1.515 - 2TET H28 78 2.490 1.838 1.537 - 2TET H29 79 2.674 1.810 1.688 - 2TET H30 80 2.707 1.966 1.878 - 2TET H31 81 2.347 2.168 1.769 - 2TET H32 82 2.604 2.121 2.033 - 2TET H33 83 2.356 2.282 1.947 - 2TET H34 84 2.721 2.239 1.867 - 2TET H35 85 2.693 2.335 2.015 - 2TET H36 86 2.596 2.364 1.869 - 2TET H37 87 2.198 1.880 1.808 - 2TET H38 88 2.105 1.899 2.033 - 3TET C45 89 2.412 2.266 2.154 - 3TET O5 90 2.509 2.241 2.220 - 3TET C46 91 2.292 2.322 2.217 - 3TET C47 92 2.165 2.335 2.156 - 3TET C48 93 2.059 2.399 2.211 - 3TET C49 94 2.066 2.462 2.338 - 3TET C50 95 1.962 2.547 2.383 - 3TET C51 96 1.905 2.544 2.515 - 3TET C52 97 1.804 2.637 2.546 - 3TET C53 98 1.749 2.724 2.450 - 3TET O6 99 1.650 2.807 2.504 - 3TET C54 100 1.590 2.907 2.414 - 3TET C55 101 1.805 2.729 2.323 - 3TET C56 102 1.908 2.638 2.284 - 3TET C57 103 1.946 2.448 2.621 - 3TET C58 104 1.979 2.487 2.751 - 3TET C59 105 2.027 2.392 2.843 - 3TET C60 106 2.055 2.259 2.804 - 3TET C61 107 2.023 2.213 2.672 - 3TET C62 108 1.967 2.309 2.582 - 3TET C63 109 2.044 2.072 2.632 - 3TET N3 110 2.157 2.064 2.535 - 3TET C64 111 1.918 2.008 2.574 - 3TET C65 112 2.188 2.441 2.410 - 3TET C66 113 2.297 2.377 2.350 - 3TET H39 114 2.154 2.296 2.054 - 3TET H40 115 1.972 2.389 2.146 - 3TET H41 116 1.769 2.631 2.648 - 3TET H42 117 1.531 2.856 2.338 - 3TET H43 118 1.671 2.964 2.367 - 3TET H44 119 1.537 2.981 2.477 - 3TET H45 120 1.765 2.797 2.249 - 3TET H46 121 1.932 2.640 2.178 - 3TET H47 122 1.967 2.588 2.786 - 3TET H48 123 2.052 2.428 2.942 - 3TET H49 124 2.092 2.198 2.885 - 3TET H50 125 1.945 2.283 2.478 - 3TET H51 126 2.064 2.021 2.727 - 3TET H52 127 2.138 2.103 2.443 - 3TET H53 128 1.917 1.899 2.573 - 3TET H54 129 1.906 2.047 2.472 - 3TET H55 130 1.836 2.049 2.634 - 3TET H56 131 2.199 2.486 2.507 - 3TET H57 132 2.395 2.380 2.396 - 4TET C67 133 2.263 1.979 2.551 - 4TET O7 134 2.270 1.925 2.665 - 4TET C68 135 2.348 1.931 2.444 - 4TET C69 136 2.310 1.960 2.311 - 4TET C70 137 2.392 1.898 2.212 - 4TET C71 138 2.495 1.808 2.242 - 4TET C72 139 2.562 1.739 2.131 - 4TET C73 140 2.701 1.732 2.117 - 4TET C74 141 2.760 1.647 2.022 - 4TET C75 142 2.680 1.579 1.927 - 4TET O8 143 2.735 1.499 1.832 - 4TET C76 144 2.877 1.467 1.844 - 4TET C77 145 2.545 1.605 1.926 - 4TET C78 146 2.483 1.674 2.033 - 4TET C79 147 2.789 1.792 2.222 - 4TET C80 148 2.885 1.709 2.291 - 4TET C81 149 2.970 1.768 2.387 - 4TET C82 150 2.975 1.902 2.407 - 4TET C83 151 2.881 1.986 2.336 - 4TET C84 152 2.780 1.929 2.249 - 4TET C85 153 2.876 2.131 2.378 - 4TET N4 154 2.744 2.159 2.429 - 4TET C86 155 2.905 2.211 2.256 - 4TET C87 156 2.525 1.786 2.374 - 4TET C88 157 2.457 1.845 2.476 - 4TET H58 158 2.225 2.025 2.288 - 4TET H59 159 2.371 1.932 2.112 - 4TET H60 160 2.868 1.641 2.019 - 4TET H61 161 2.897 1.383 1.913 - 4TET H62 162 2.948 1.546 1.863 - 4TET H63 163 2.909 1.435 1.745 - 4TET H64 164 2.473 1.562 1.856 - 4TET H65 165 2.376 1.685 2.021 - 4TET H66 166 2.890 1.602 2.272 - 4TET H67 167 3.045 1.705 2.437 - 4TET H68 168 3.047 1.940 2.478 - 4TET H69 169 2.698 1.986 2.205 - 4TET H70 170 2.955 2.160 2.447 - 4TET H71 171 2.673 2.165 2.356 - 4TET H72 172 2.847 2.176 2.168 - 4TET H73 173 3.011 2.199 2.239 - 4TET H74 174 2.892 2.318 2.273 - 4TET H75 175 2.608 1.720 2.396 - 4TET H76 176 2.497 1.825 2.575 - 5CAP C89 177 1.620 2.858 1.524 - 5CAP O9 178 1.552 2.733 1.561 - 5CAP H77 179 1.577 2.944 1.575 - 5CAP H78 180 1.617 2.875 1.416 - 5CAP H79 181 1.727 2.858 1.543 - 6CAP C90 182 2.389 2.342 2.678 - 6CAP C91 183 2.532 2.289 2.700 - 6CAP C92 184 2.518 2.165 2.789 - 6CAP C93 185 2.615 2.403 2.757 - 6CAP O10 186 2.582 2.243 2.571 - 6CAP C94 187 2.707 2.190 2.556 - 6CAP O11 188 2.784 2.163 2.644 - 6CAP H80 189 2.354 2.362 2.780 - 6CAP H81 190 2.327 2.264 2.632 - 6CAP H82 191 2.397 2.430 2.614 - 6CAP H83 192 2.617 2.136 2.825 - 6CAP H84 193 2.478 2.082 2.728 - 6CAP H85 194 2.455 2.183 2.876 - 6CAP H86 195 2.607 2.494 2.697 - 6CAP H87 196 2.565 2.431 2.850 - 6CAP H88 197 2.719 2.379 2.780 - 4.35631 4.35631 4.35631 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72000.0 - 197 - 1TET C1 1 1.124 2.253 2.552 - 1TET O1 2 1.013 2.302 2.560 - 1TET C2 3 1.164 2.194 2.424 - 1TET C3 4 1.299 2.179 2.387 - 1TET C4 5 1.334 2.142 2.256 - 1TET C5 6 1.236 2.108 2.160 - 1TET C6 7 1.278 2.075 2.028 - 1TET C7 8 1.378 1.985 1.989 - 1TET C8 9 1.398 1.961 1.846 - 1TET C9 10 1.328 2.031 1.749 - 1TET O2 11 1.374 2.016 1.619 - 1TET C10 12 1.284 2.069 1.521 - 1TET C11 13 1.224 2.117 1.789 - 1TET C12 14 1.202 2.140 1.926 - 1TET C13 15 1.462 1.918 2.087 - 1TET C14 16 1.407 1.842 2.192 - 1TET C15 17 1.492 1.783 2.285 - 1TET C16 18 1.628 1.796 2.275 - 1TET C17 19 1.681 1.865 2.160 - 1TET C18 20 1.602 1.924 2.068 - 1TET C19 21 1.833 1.908 2.159 - 1TET N1 22 1.877 1.966 2.026 - 1TET C20 23 1.940 1.799 2.188 - 1TET C21 24 1.105 2.108 2.200 - 1TET C22 25 1.063 2.156 2.324 - 1TET H1 26 1.372 2.197 2.465 - 1TET H2 27 1.438 2.132 2.225 - 1TET H3 28 1.482 1.899 1.817 - 1TET H4 29 1.180 2.045 1.547 - 1TET H5 30 1.311 2.033 1.421 - 1TET H6 31 1.284 2.178 1.525 - 1TET H7 32 1.170 2.179 1.718 - 1TET H8 33 1.119 2.206 1.950 - 1TET H9 34 1.299 1.833 2.191 - 1TET H10 35 1.445 1.726 2.364 - 1TET H11 36 1.687 1.749 2.354 - 1TET H12 37 1.637 1.983 1.983 - 1TET H13 38 1.845 1.989 2.232 - 1TET H14 39 1.885 1.901 1.948 - 1TET H15 40 2.043 1.831 2.172 - 1TET H16 41 1.922 1.716 2.117 - 1TET H17 42 1.932 1.757 2.289 - 1TET H18 43 1.033 2.080 2.125 - 1TET H19 44 0.960 2.168 2.354 - 2TET C23 45 1.948 2.083 2.011 - 2TET O3 46 1.963 2.153 2.112 - 2TET C24 47 2.011 2.121 1.882 - 2TET C25 48 2.016 2.260 1.838 - 2TET C26 49 2.065 2.292 1.713 - 2TET C27 50 2.120 2.193 1.636 - 2TET C28 51 2.187 2.224 1.511 - 2TET C29 52 2.317 2.176 1.482 - 2TET C30 53 2.377 2.203 1.356 - 2TET C31 54 2.317 2.289 1.264 - 2TET O4 55 2.375 2.344 1.152 - 2TET C32 56 2.515 2.371 1.153 - 2TET C33 57 2.186 2.328 1.292 - 2TET C34 58 2.119 2.299 1.414 - 2TET C35 59 2.408 2.099 1.565 - 2TET C36 60 2.454 1.970 1.533 - 2TET C37 61 2.544 1.909 1.620 - 2TET C38 62 2.583 1.966 1.737 - 2TET C39 63 2.536 2.094 1.771 - 2TET C40 64 2.446 2.159 1.687 - 2TET C41 65 2.586 2.161 1.897 - 2TET N2 66 2.478 2.240 1.950 - 2TET C42 67 2.707 2.248 1.867 - 2TET C43 68 2.117 2.061 1.679 - 2TET C44 69 2.055 2.022 1.792 - 2TET H20 70 1.982 2.339 1.905 - 2TET H21 71 2.071 2.391 1.669 - 2TET H22 72 2.479 2.167 1.346 - 2TET H23 73 2.543 2.436 1.070 - 2TET H24 74 2.568 2.275 1.146 - 2TET H25 75 2.540 2.414 1.250 - 2TET H26 76 2.132 2.400 1.229 - 2TET H27 77 2.019 2.335 1.438 - 2TET H28 78 2.426 1.935 1.434 - 2TET H29 79 2.603 1.820 1.601 - 2TET H30 80 2.647 1.902 1.797 - 2TET H31 81 2.410 2.259 1.711 - 2TET H32 82 2.621 2.088 1.970 - 2TET H33 83 2.408 2.280 1.888 - 2TET H34 84 2.793 2.182 1.847 - 2TET H35 85 2.733 2.308 1.955 - 2TET H36 86 2.700 2.306 1.774 - 2TET H37 87 2.155 1.982 1.615 - 2TET H38 88 2.041 1.916 1.813 - 3TET C45 89 2.476 2.286 2.082 - 3TET O5 90 2.563 2.249 2.163 - 3TET C46 91 2.371 2.386 2.117 - 3TET C47 92 2.255 2.410 2.039 - 3TET C48 93 2.161 2.509 2.081 - 3TET C49 94 2.187 2.585 2.199 - 3TET C50 95 2.102 2.699 2.233 - 3TET C51 96 2.020 2.711 2.350 - 3TET C52 97 1.938 2.820 2.361 - 3TET C53 98 1.927 2.920 2.260 - 3TET O6 99 1.835 3.021 2.285 - 3TET C54 100 1.780 3.088 2.172 - 3TET C55 101 2.010 2.917 2.150 - 3TET C56 102 2.098 2.804 2.139 - 3TET C57 103 2.010 2.610 2.459 - 3TET C58 104 2.043 2.644 2.587 - 3TET C59 105 2.040 2.554 2.692 - 3TET C60 106 2.005 2.426 2.662 - 3TET C61 107 1.966 2.385 2.535 - 3TET C62 108 1.962 2.478 2.433 - 3TET C63 109 1.917 2.243 2.504 - 3TET N3 110 2.026 2.181 2.434 - 3TET C64 111 1.798 2.232 2.414 - 3TET C65 112 2.298 2.553 2.275 - 3TET C66 113 2.387 2.460 2.237 - 3TET H39 114 2.237 2.368 1.941 - 3TET H40 115 2.073 2.529 2.020 - 3TET H41 116 1.875 2.827 2.450 - 3TET H42 117 1.697 3.151 2.205 - 3TET H43 118 1.734 3.021 2.099 - 3TET H44 119 1.853 3.154 2.123 - 3TET H45 120 2.017 2.999 2.079 - 3TET H46 121 2.165 2.810 2.054 - 3TET H47 122 2.071 2.746 2.610 - 3TET H48 123 2.072 2.590 2.790 - 3TET H49 124 2.001 2.353 2.742 - 3TET H50 125 1.931 2.458 2.330 - 3TET H51 126 1.898 2.192 2.598 - 3TET H52 127 2.039 2.206 2.336 - 3TET H53 128 1.729 2.307 2.453 - 3TET H54 129 1.755 2.132 2.408 - 3TET H55 130 1.832 2.261 2.314 - 3TET H56 131 2.314 2.604 2.369 - 3TET H57 132 2.478 2.445 2.295 - 4TET C67 133 2.114 2.083 2.479 - 4TET O7 134 2.114 2.045 2.597 - 4TET C68 135 2.210 2.025 2.391 - 4TET C69 136 2.236 2.077 2.265 - 4TET C70 137 2.303 2.002 2.171 - 4TET C71 138 2.369 1.883 2.208 - 4TET C72 139 2.433 1.800 2.108 - 4TET C73 140 2.568 1.755 2.126 - 4TET C74 141 2.626 1.678 2.022 - 4TET C75 142 2.558 1.650 1.903 - 4TET O8 143 2.609 1.592 1.789 - 4TET C76 144 2.748 1.587 1.766 - 4TET C77 145 2.425 1.691 1.893 - 4TET C78 146 2.363 1.775 1.991 - 4TET C79 147 2.662 1.791 2.242 - 4TET C80 148 2.711 1.692 2.332 - 4TET C81 149 2.800 1.727 2.427 - 4TET C82 150 2.838 1.862 2.438 - 4TET C83 151 2.800 1.968 2.347 - 4TET C84 152 2.705 1.929 2.251 - 4TET C85 153 2.844 2.106 2.367 - 4TET N4 154 2.733 2.192 2.396 - 4TET C86 155 2.917 2.165 2.246 - 4TET C87 156 2.363 1.838 2.337 - 4TET C88 157 2.276 1.904 2.428 - 4TET H58 158 2.194 2.171 2.232 - 4TET H59 159 2.311 2.042 2.070 - 4TET H60 160 2.733 1.661 2.036 - 4TET H61 161 2.788 1.683 1.798 - 4TET H62 162 2.779 1.554 1.667 - 4TET H63 163 2.784 1.517 1.843 - 4TET H64 164 2.377 1.659 1.801 - 4TET H65 165 2.260 1.810 1.978 - 4TET H66 166 2.674 1.591 2.322 - 4TET H67 167 2.834 1.644 2.487 - 4TET H68 168 2.906 1.889 2.518 - 4TET H69 169 2.670 2.006 2.185 - 4TET H70 170 2.912 2.110 2.453 - 4TET H71 171 2.659 2.187 2.326 - 4TET H72 172 2.993 2.102 2.198 - 4TET H73 173 2.963 2.263 2.263 - 4TET H74 174 2.845 2.185 2.166 - 4TET H75 175 2.414 1.747 2.366 - 4TET H76 176 2.268 1.851 2.522 - 5CAP C89 177 1.169 2.298 2.779 - 5CAP O9 178 1.221 2.251 2.656 - 5CAP H77 179 1.070 2.256 2.797 - 5CAP H78 180 1.157 2.406 2.785 - 5CAP H79 181 1.235 2.264 2.859 - 6CAP C90 182 2.524 2.335 2.754 - 6CAP C91 183 2.484 2.264 2.632 - 6CAP C92 184 2.345 2.316 2.598 - 6CAP C93 185 2.476 2.112 2.649 - 6CAP O10 186 2.569 2.304 2.523 - 6CAP C94 187 2.695 2.241 2.519 - 6CAP O11 188 2.783 2.242 2.611 - 6CAP H80 189 2.539 2.442 2.735 - 6CAP H81 190 2.621 2.303 2.792 - 6CAP H82 191 2.453 2.320 2.835 - 6CAP H83 192 2.324 2.274 2.499 - 6CAP H84 193 2.334 2.425 2.591 - 6CAP H85 194 2.278 2.268 2.672 - 6CAP H86 195 2.568 2.081 2.698 - 6CAP H87 196 2.390 2.080 2.708 - 6CAP H88 197 2.477 2.067 2.549 - 4.35519 4.35519 4.35519 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90000.0 - 197 - 1TET C1 1 1.952 2.410 1.716 - 1TET O1 2 2.042 2.434 1.799 - 1TET C2 3 1.812 2.391 1.759 - 1TET C3 4 1.719 2.309 1.693 - 1TET C4 5 1.587 2.294 1.737 - 1TET C5 6 1.541 2.372 1.843 - 1TET C6 7 1.391 2.372 1.868 - 1TET C7 8 1.334 2.357 1.993 - 1TET C8 9 1.200 2.381 2.003 - 1TET C9 10 1.128 2.435 1.905 - 1TET O2 11 0.996 2.468 1.915 - 1TET C10 12 0.962 2.561 2.020 - 1TET C11 13 1.187 2.455 1.778 - 1TET C12 14 1.317 2.422 1.762 - 1TET C13 15 1.412 2.316 2.111 - 1TET C14 16 1.385 2.366 2.235 - 1TET C15 17 1.446 2.325 2.350 - 1TET C16 18 1.539 2.225 2.342 - 1TET C17 19 1.574 2.169 2.225 - 1TET C18 20 1.500 2.200 2.110 - 1TET C19 21 1.669 2.053 2.235 - 1TET N1 22 1.750 2.054 2.111 - 1TET C20 23 1.595 1.919 2.232 - 1TET C21 24 1.628 2.462 1.903 - 1TET C22 25 1.760 2.463 1.864 - 1TET H1 26 1.746 2.247 1.608 - 1TET H2 27 1.515 2.229 1.688 - 1TET H3 28 1.149 2.363 2.096 - 1TET H4 29 1.041 2.635 2.033 - 1TET H5 30 0.941 2.507 2.113 - 1TET H6 31 0.869 2.613 1.993 - 1TET H7 32 1.120 2.490 1.701 - 1TET H8 33 1.366 2.433 1.667 - 1TET H9 34 1.306 2.437 2.255 - 1TET H10 35 1.412 2.371 2.443 - 1TET H11 36 1.592 2.201 2.434 - 1TET H12 37 1.518 2.144 2.018 - 1TET H13 38 1.727 2.068 2.327 - 1TET H14 39 1.703 2.051 2.021 - 1TET H15 40 1.539 1.905 2.139 - 1TET H16 41 1.521 1.902 2.310 - 1TET H17 42 1.669 1.839 2.244 - 1TET H18 43 1.587 2.527 1.981 - 1TET H19 44 1.829 2.532 1.912 - 2TET C23 45 1.883 2.028 2.109 - 2TET O3 46 1.943 2.008 2.215 - 2TET C24 47 1.948 2.012 1.985 - 2TET C25 48 1.905 2.063 1.864 - 2TET C26 49 1.976 2.044 1.743 - 2TET C27 50 2.090 1.965 1.734 - 2TET C28 51 2.146 1.931 1.604 - 2TET C29 52 2.277 1.964 1.570 - 2TET C30 53 2.317 1.915 1.441 - 2TET C31 54 2.232 1.860 1.346 - 2TET O4 55 2.287 1.823 1.224 - 2TET C32 56 2.241 1.701 1.175 - 2TET C33 57 2.099 1.835 1.385 - 2TET C34 58 2.059 1.873 1.515 - 2TET C35 59 2.381 2.022 1.666 - 2TET C36 60 2.509 1.960 1.671 - 2TET C37 61 2.608 2.007 1.756 - 2TET C38 62 2.582 2.115 1.835 - 2TET C39 63 2.460 2.179 1.830 - 2TET C40 64 2.359 2.132 1.748 - 2TET C41 65 2.447 2.311 1.895 - 2TET N2 66 2.322 2.321 1.967 - 2TET C42 67 2.436 2.419 1.788 - 2TET C43 68 2.138 1.916 1.858 - 2TET C44 69 2.073 1.951 1.976 - 2TET H20 70 1.811 2.117 1.859 - 2TET H21 71 1.939 2.095 1.655 - 2TET H22 72 2.423 1.919 1.415 - 2TET H23 73 2.313 1.660 1.103 - 2TET H24 74 2.148 1.715 1.118 - 2TET H25 75 2.220 1.630 1.255 - 2TET H26 76 2.023 1.796 1.317 - 2TET H27 77 1.955 1.854 1.543 - 2TET H28 78 2.530 1.869 1.615 - 2TET H29 79 2.707 1.965 1.768 - 2TET H30 80 2.665 2.145 1.898 - 2TET H31 81 2.269 2.191 1.743 - 2TET H32 82 2.536 2.325 1.958 - 2TET H33 83 2.237 2.342 1.915 - 2TET H34 84 2.456 2.514 1.836 - 2TET H35 85 2.335 2.420 1.744 - 2TET H36 86 2.516 2.411 1.712 - 2TET H37 87 2.224 1.850 1.855 - 2TET H38 88 2.116 1.897 2.061 - 3TET C45 89 2.314 2.311 2.104 - 3TET O5 90 2.419 2.314 2.168 - 3TET C46 91 2.186 2.342 2.173 - 3TET C47 92 2.062 2.323 2.110 - 3TET C48 93 1.944 2.352 2.181 - 3TET C49 94 1.947 2.408 2.313 - 3TET C50 95 1.822 2.443 2.375 - 3TET C51 96 1.791 2.417 2.518 - 3TET C52 97 1.681 2.483 2.573 - 3TET C53 98 1.609 2.572 2.496 - 3TET O6 99 1.509 2.644 2.547 - 3TET C54 100 1.545 2.742 2.643 - 3TET C55 101 1.627 2.584 2.366 - 3TET C56 102 1.729 2.520 2.298 - 3TET C57 103 1.868 2.324 2.608 - 3TET C58 104 1.899 2.369 2.738 - 3TET C59 105 1.970 2.278 2.821 - 3TET C60 106 2.002 2.149 2.773 - 3TET C61 107 1.965 2.108 2.644 - 3TET C62 108 1.892 2.194 2.563 - 3TET C63 109 1.995 1.970 2.598 - 3TET N3 110 2.099 1.973 2.493 - 3TET C64 111 1.871 1.892 2.547 - 3TET C65 112 2.071 2.417 2.378 - 3TET C66 113 2.190 2.382 2.307 - 3TET H39 114 2.058 2.279 2.011 - 3TET H40 115 1.847 2.340 2.131 - 3TET H41 116 1.643 2.454 2.671 - 3TET H42 117 1.568 2.690 2.737 - 3TET H43 118 1.462 2.809 2.667 - 3TET H44 119 1.632 2.804 2.621 - 3TET H45 120 1.566 2.655 2.310 - 3TET H46 121 1.744 2.545 2.193 - 3TET H47 122 1.888 2.471 2.773 - 3TET H48 123 2.003 2.324 2.913 - 3TET H49 124 2.061 2.084 2.837 - 3TET H50 125 1.854 2.167 2.466 - 3TET H51 126 2.028 1.908 2.681 - 3TET H52 127 2.070 1.987 2.396 - 3TET H53 128 1.888 1.783 2.554 - 3TET H54 129 1.841 1.929 2.449 - 3TET H55 130 1.784 1.909 2.610 - 3TET H56 131 2.080 2.470 2.473 - 3TET H57 132 2.282 2.398 2.363 - 4TET C67 133 2.232 1.936 2.510 - 4TET O7 134 2.256 1.890 2.624 - 4TET C68 135 2.327 1.943 2.404 - 4TET C69 136 2.304 1.981 2.273 - 4TET C70 137 2.395 1.958 2.170 - 4TET C71 138 2.516 1.898 2.196 - 4TET C72 139 2.600 1.839 2.089 - 4TET C73 140 2.737 1.858 2.074 - 4TET C74 141 2.800 1.793 1.966 - 4TET C75 142 2.730 1.709 1.875 - 4TET O8 143 2.793 1.640 1.776 - 4TET C76 144 2.909 1.700 1.716 - 4TET C77 145 2.593 1.701 1.887 - 4TET C78 146 2.530 1.758 1.994 - 4TET C79 147 2.821 1.954 2.156 - 4TET C80 148 2.942 1.920 2.213 - 4TET C81 149 2.999 1.999 2.311 - 4TET C82 150 2.942 2.128 2.334 - 4TET C83 151 2.826 2.172 2.266 - 4TET C84 152 2.770 2.082 2.172 - 4TET C85 153 2.764 2.309 2.299 - 4TET N4 154 2.638 2.283 2.369 - 4TET C86 155 2.741 2.390 2.170 - 4TET C87 156 2.548 1.865 2.330 - 4TET C88 157 2.453 1.881 2.429 - 4TET H58 158 2.212 2.030 2.244 - 4TET H59 159 2.361 1.980 2.070 - 4TET H60 160 2.906 1.815 1.964 - 4TET H61 161 2.936 1.640 1.630 - 4TET H62 162 2.991 1.708 1.788 - 4TET H63 163 2.892 1.802 1.679 - 4TET H64 164 2.536 1.646 1.813 - 4TET H65 165 2.422 1.750 1.994 - 4TET H66 166 2.978 1.821 2.185 - 4TET H67 167 3.091 1.970 2.362 - 4TET H68 168 2.986 2.194 2.408 - 4TET H69 169 2.673 2.101 2.127 - 4TET H70 170 2.832 2.365 2.364 - 4TET H71 171 2.552 2.273 2.312 - 4TET H72 172 2.687 2.327 2.099 - 4TET H73 173 2.841 2.414 2.132 - 4TET H74 174 2.687 2.481 2.197 - 4TET H75 175 2.636 1.808 2.360 - 4TET H76 176 2.482 1.839 2.525 - 5CAP C89 177 2.100 2.345 1.535 - 5CAP O9 178 1.977 2.391 1.582 - 5CAP H77 179 2.121 2.395 1.441 - 5CAP H78 180 2.109 2.236 1.523 - 5CAP H79 181 2.180 2.369 1.606 - 6CAP C90 182 2.538 2.373 2.778 - 6CAP C91 183 2.489 2.246 2.709 - 6CAP C92 184 2.335 2.238 2.720 - 6CAP C93 185 2.558 2.126 2.769 - 6CAP O10 186 2.499 2.261 2.563 - 6CAP C94 187 2.623 2.277 2.506 - 6CAP O11 188 2.728 2.280 2.566 - 6CAP H80 189 2.647 2.381 2.783 - 6CAP H81 190 2.505 2.384 2.881 - 6CAP H82 191 2.497 2.457 2.722 - 6CAP H83 192 2.290 2.321 2.665 - 6CAP H84 193 2.301 2.254 2.823 - 6CAP H85 194 2.307 2.141 2.678 - 6CAP H86 195 2.661 2.110 2.736 - 6CAP H87 196 2.558 2.135 2.878 - 6CAP H88 197 2.505 2.035 2.739 - 4.35903 4.35903 4.35903 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96000.0 - 197 - 1TET C1 1 1.297 2.092 1.375 - 1TET O1 2 1.180 2.080 1.339 - 1TET C2 3 1.341 2.007 1.492 - 1TET C3 4 1.469 2.027 1.544 - 1TET C4 5 1.518 1.944 1.636 - 1TET C5 6 1.437 1.843 1.690 - 1TET C6 7 1.507 1.748 1.791 - 1TET C7 8 1.539 1.779 1.927 - 1TET C8 9 1.599 1.675 2.001 - 1TET C9 10 1.637 1.553 1.946 - 1TET O2 11 1.708 1.470 2.025 - 1TET C10 12 1.678 1.326 2.024 - 1TET C11 13 1.608 1.526 1.816 - 1TET C12 14 1.550 1.625 1.737 - 1TET C13 15 1.520 1.914 1.996 - 1TET C14 16 1.407 1.997 1.983 - 1TET C15 17 1.398 2.123 2.046 - 1TET C16 18 1.507 2.171 2.120 - 1TET C17 19 1.626 2.096 2.128 - 1TET C18 20 1.630 1.969 2.065 - 1TET C19 21 1.752 2.149 2.197 - 1TET N1 22 1.843 2.172 2.087 - 1TET C20 23 1.809 2.061 2.297 - 1TET C21 24 1.307 1.820 1.641 - 1TET C22 25 1.260 1.902 1.538 - 1TET H1 26 1.534 2.107 1.515 - 1TET H2 27 1.619 1.952 1.675 - 1TET H3 28 1.624 1.691 2.105 - 1TET H4 29 1.709 1.273 1.934 - 1TET H5 30 1.571 1.305 2.031 - 1TET H6 31 1.735 1.272 2.100 - 1TET H7 32 1.642 1.437 1.763 - 1TET H8 33 1.525 1.602 1.634 - 1TET H9 34 1.317 1.973 1.927 - 1TET H10 35 1.304 2.179 2.038 - 1TET H11 36 1.503 2.264 2.176 - 1TET H12 37 1.718 1.906 2.078 - 1TET H13 38 1.731 2.246 2.243 - 1TET H14 39 1.821 2.120 2.002 - 1TET H15 40 1.882 1.990 2.255 - 1TET H16 41 1.724 2.011 2.346 - 1TET H17 42 1.861 2.122 2.372 - 1TET H18 43 1.256 1.735 1.683 - 1TET H19 44 1.163 1.892 1.492 - 2TET C23 45 1.923 2.290 2.082 - 2TET O3 46 1.928 2.372 2.172 - 2TET C24 47 1.999 2.308 1.957 - 2TET C25 48 2.020 2.441 1.921 - 2TET C26 49 2.102 2.471 1.811 - 2TET C27 50 2.155 2.370 1.734 - 2TET C28 51 2.235 2.394 1.608 - 2TET C29 52 2.354 2.319 1.569 - 2TET C30 53 2.418 2.352 1.450 - 2TET C31 54 2.363 2.439 1.352 - 2TET O4 55 2.429 2.459 1.234 - 2TET C32 56 2.359 2.510 1.116 - 2TET C33 57 2.247 2.510 1.391 - 2TET C34 58 2.193 2.487 1.516 - 2TET C35 59 2.418 2.221 1.655 - 2TET C36 60 2.414 2.085 1.613 - 2TET C37 61 2.445 1.986 1.706 - 2TET C38 62 2.489 2.025 1.836 - 2TET C39 63 2.494 2.156 1.877 - 2TET C40 64 2.452 2.251 1.785 - 2TET C41 65 2.537 2.184 2.018 - 2TET N2 66 2.435 2.262 2.078 - 2TET C42 67 2.669 2.263 2.002 - 2TET C43 68 2.123 2.234 1.766 - 2TET C44 69 2.049 2.210 1.881 - 2TET H20 70 1.982 2.522 1.983 - 2TET H21 71 2.123 2.576 1.796 - 2TET H22 72 2.517 2.312 1.427 - 2TET H23 73 2.431 2.505 1.034 - 2TET H24 74 2.324 2.611 1.141 - 2TET H25 75 2.270 2.453 1.088 - 2TET H26 76 2.203 2.588 1.331 - 2TET H27 77 2.106 2.546 1.543 - 2TET H28 78 2.372 2.058 1.517 - 2TET H29 79 2.441 1.881 1.684 - 2TET H30 80 2.512 1.947 1.908 - 2TET H31 81 2.450 2.350 1.830 - 2TET H32 82 2.557 2.092 2.076 - 2TET H33 83 2.374 2.307 2.011 - 2TET H34 84 2.730 2.203 1.934 - 2TET H35 85 2.716 2.276 2.100 - 2TET H36 86 2.657 2.366 1.964 - 2TET H37 87 2.166 2.158 1.701 - 2TET H38 88 2.032 2.105 1.901 - 3TET C45 89 2.435 2.306 2.215 - 3TET O5 90 2.522 2.266 2.289 - 3TET C46 91 2.357 2.412 2.266 - 3TET C47 92 2.246 2.462 2.191 - 3TET C48 93 2.168 2.571 2.238 - 3TET C49 94 2.201 2.632 2.355 - 3TET C50 95 2.125 2.757 2.399 - 3TET C51 96 2.059 2.762 2.522 - 3TET C52 97 1.994 2.882 2.556 - 3TET C53 98 1.997 2.995 2.471 - 3TET O6 99 1.940 3.119 2.504 - 3TET C54 100 1.847 3.113 2.609 - 3TET C55 101 2.060 2.989 2.352 - 3TET C56 102 2.126 2.877 2.317 - 3TET C57 103 2.053 2.661 2.624 - 3TET C58 104 2.090 2.685 2.756 - 3TET C59 105 2.093 2.578 2.849 - 3TET C60 106 2.028 2.458 2.814 - 3TET C61 107 1.985 2.435 2.684 - 3TET C62 108 2.002 2.533 2.586 - 3TET C63 109 1.920 2.302 2.649 - 3TET N3 110 2.004 2.242 2.548 - 3TET C64 111 1.781 2.315 2.602 - 3TET C65 112 2.291 2.574 2.438 - 3TET C66 113 2.372 2.469 2.394 - 3TET H39 114 2.222 2.428 2.090 - 3TET H40 115 2.087 2.609 2.177 - 3TET H41 116 1.952 2.896 2.656 - 3TET H42 117 1.784 3.203 2.605 - 3TET H43 118 1.895 3.101 2.707 - 3TET H44 119 1.776 3.033 2.591 - 3TET H45 120 2.055 3.073 2.285 - 3TET H46 121 2.180 2.875 2.222 - 3TET H47 122 2.130 2.781 2.788 - 3TET H48 123 2.133 2.588 2.950 - 3TET H49 124 2.025 2.380 2.889 - 3TET H50 125 1.986 2.508 2.483 - 3TET H51 126 1.918 2.239 2.738 - 3TET H52 127 2.011 2.287 2.457 - 3TET H53 128 1.780 2.387 2.519 - 3TET H54 129 1.721 2.342 2.689 - 3TET H55 130 1.741 2.221 2.563 - 3TET H56 131 2.303 2.609 2.540 - 3TET H57 132 2.441 2.423 2.465 - 4TET C67 133 2.098 2.143 2.573 - 4TET O7 134 2.095 2.083 2.680 - 4TET C68 135 2.164 2.080 2.457 - 4TET C69 136 2.159 2.128 2.325 - 4TET C70 137 2.215 2.056 2.220 - 4TET C71 138 2.270 1.930 2.240 - 4TET C72 139 2.311 1.848 2.123 - 4TET C73 140 2.416 1.753 2.118 - 4TET C74 141 2.437 1.677 2.005 - 4TET C75 142 2.363 1.691 1.888 - 4TET O8 143 2.403 1.636 1.768 - 4TET C76 144 2.299 1.565 1.695 - 4TET C77 145 2.263 1.789 1.891 - 4TET C78 146 2.243 1.860 2.006 - 4TET C79 147 2.511 1.741 2.230 - 4TET C80 148 2.552 1.609 2.272 - 4TET C81 149 2.652 1.605 2.362 - 4TET C82 150 2.702 1.723 2.425 - 4TET C83 151 2.670 1.851 2.383 - 4TET C84 152 2.569 1.859 2.283 - 4TET C85 153 2.741 1.976 2.436 - 4TET N4 154 2.634 2.059 2.490 - 4TET C86 155 2.812 2.057 2.332 - 4TET C87 156 2.264 1.876 2.373 - 4TET C88 157 2.224 1.954 2.483 - 4TET H58 158 2.106 2.216 2.289 - 4TET H59 159 2.205 2.094 2.119 - 4TET H60 160 2.522 1.611 1.993 - 4TET H61 161 2.269 1.479 1.757 - 4TET H62 162 2.333 1.528 1.597 - 4TET H63 163 2.218 1.636 1.675 - 4TET H64 164 2.203 1.803 1.802 - 4TET H65 165 2.164 1.935 1.998 - 4TET H66 166 2.511 1.521 2.221 - 4TET H67 167 2.705 1.514 2.385 - 4TET H68 168 2.782 1.708 2.498 - 4TET H69 169 2.525 1.956 2.260 - 4TET H70 170 2.811 1.948 2.515 - 4TET H71 171 2.568 2.107 2.428 - 4TET H72 172 2.741 2.067 2.248 - 4TET H73 173 2.905 2.007 2.301 - 4TET H74 174 2.834 2.154 2.378 - 4TET H75 175 2.288 1.772 2.397 - 4TET H76 176 2.231 1.906 2.580 - 5CAP C89 177 1.339 2.260 1.220 - 5CAP O9 178 1.385 2.177 1.327 - 5CAP H77 179 1.420 2.320 1.178 - 5CAP H78 180 1.263 2.329 1.257 - 5CAP H79 181 1.308 2.199 1.135 - 6CAP C90 182 2.439 2.137 2.868 - 6CAP C91 183 2.512 2.246 2.784 - 6CAP C92 184 2.634 2.297 2.855 - 6CAP C93 185 2.410 2.360 2.775 - 6CAP O10 186 2.542 2.207 2.647 - 6CAP C94 187 2.636 2.111 2.617 - 6CAP O11 188 2.712 2.057 2.699 - 6CAP H80 189 2.511 2.058 2.891 - 6CAP H81 190 2.360 2.099 2.803 - 6CAP H82 191 2.403 2.174 2.965 - 6CAP H83 192 2.687 2.212 2.897 - 6CAP H84 193 2.602 2.360 2.940 - 6CAP H85 194 2.700 2.354 2.788 - 6CAP H86 195 2.321 2.319 2.728 - 6CAP H87 196 2.383 2.392 2.876 - 6CAP H88 197 2.445 2.441 2.711 - 4.35613 4.35613 4.35613 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98000.0 - 197 - 1TET C1 1 1.681 2.097 1.558 - 1TET O1 2 1.745 2.195 1.511 - 1TET C2 3 1.568 2.130 1.655 - 1TET C3 4 1.482 2.026 1.687 - 1TET C4 5 1.373 2.047 1.772 - 1TET C5 6 1.344 2.176 1.819 - 1TET C6 7 1.224 2.200 1.912 - 1TET C7 8 1.235 2.264 2.037 - 1TET C8 9 1.114 2.301 2.104 - 1TET C9 10 0.992 2.251 2.057 - 1TET O2 11 0.876 2.265 2.127 - 1TET C10 12 0.886 2.265 2.270 - 1TET C11 13 0.986 2.190 1.929 - 1TET C12 14 1.102 2.164 1.858 - 1TET C13 15 1.359 2.302 2.104 - 1TET C14 16 1.376 2.415 2.181 - 1TET C15 17 1.490 2.431 2.268 - 1TET C16 18 1.582 2.333 2.273 - 1TET C17 19 1.572 2.218 2.193 - 1TET C18 20 1.459 2.214 2.105 - 1TET C19 21 1.679 2.117 2.199 - 1TET N1 22 1.758 2.131 2.077 - 1TET C20 23 1.622 1.972 2.210 - 1TET C21 24 1.432 2.282 1.782 - 1TET C22 25 1.545 2.260 1.699 - 1TET H1 26 1.503 1.921 1.666 - 1TET H2 27 1.310 1.966 1.806 - 1TET H3 28 1.127 2.365 2.190 - 1TET H4 29 0.967 2.205 2.313 - 1TET H5 30 0.798 2.215 2.312 - 1TET H6 31 0.893 2.368 2.303 - 1TET H7 32 0.890 2.152 1.899 - 1TET H8 33 1.101 2.111 1.763 - 1TET H9 34 1.310 2.501 2.183 - 1TET H10 35 1.500 2.524 2.324 - 1TET H11 36 1.665 2.350 2.340 - 1TET H12 37 1.440 2.125 2.044 - 1TET H13 38 1.744 2.140 2.285 - 1TET H14 39 1.706 2.141 1.990 - 1TET H15 40 1.570 1.944 2.118 - 1TET H16 41 1.554 1.968 2.296 - 1TET H17 42 1.696 1.892 2.224 - 1TET H18 43 1.419 2.377 1.832 - 1TET H19 44 1.616 2.339 1.676 - 2TET C23 45 1.889 2.094 2.057 - 2TET O3 46 1.958 2.049 2.145 - 2TET C24 47 1.971 2.121 1.933 - 2TET C25 48 1.947 2.224 1.840 - 2TET C26 49 2.026 2.244 1.725 - 2TET C27 50 2.126 2.157 1.693 - 2TET C28 51 2.191 2.165 1.559 - 2TET C29 52 2.336 2.144 1.533 - 2TET C30 53 2.388 2.153 1.404 - 2TET C31 54 2.302 2.184 1.299 - 2TET O4 55 2.358 2.173 1.172 - 2TET C32 56 2.276 2.217 1.063 - 2TET C33 57 2.162 2.211 1.320 - 2TET C34 58 2.111 2.206 1.450 - 2TET C35 59 2.434 2.108 1.644 - 2TET C36 60 2.519 1.999 1.623 - 2TET C37 61 2.624 1.973 1.713 - 2TET C38 62 2.633 2.036 1.834 - 2TET C39 63 2.546 2.147 1.861 - 2TET C40 64 2.447 2.175 1.763 - 2TET C41 65 2.571 2.220 1.981 - 2TET N2 66 2.444 2.249 2.035 - 2TET C42 67 2.638 2.353 1.939 - 2TET C43 68 2.155 2.053 1.788 - 2TET C44 69 2.081 2.033 1.900 - 2TET H20 70 1.863 2.287 1.867 - 2TET H21 71 1.996 2.323 1.658 - 2TET H22 72 2.493 2.139 1.379 - 2TET H23 73 2.326 2.197 0.967 - 2TET H24 74 2.266 2.326 1.071 - 2TET H25 75 2.183 2.160 1.065 - 2TET H26 76 2.094 2.221 1.236 - 2TET H27 77 2.003 2.218 1.461 - 2TET H28 78 2.512 1.946 1.529 - 2TET H29 79 2.695 1.893 1.692 - 2TET H30 80 2.713 2.006 1.902 - 2TET H31 81 2.384 2.263 1.779 - 2TET H32 82 2.634 2.167 2.053 - 2TET H33 83 2.368 2.259 1.969 - 2TET H34 84 2.582 2.413 1.867 - 2TET H35 85 2.734 2.333 1.890 - 2TET H36 86 2.659 2.416 2.025 - 2TET H37 87 2.232 1.982 1.759 - 2TET H38 88 2.111 1.953 1.966 - 3TET C45 89 2.426 2.280 2.172 - 3TET O5 90 2.514 2.250 2.251 - 3TET C46 91 2.301 2.342 2.221 - 3TET C47 92 2.192 2.344 2.140 - 3TET C48 93 2.071 2.409 2.173 - 3TET C49 94 2.062 2.467 2.302 - 3TET C50 95 1.936 2.544 2.331 - 3TET C51 96 1.865 2.529 2.452 - 3TET C52 97 1.758 2.622 2.467 - 3TET C53 98 1.726 2.719 2.378 - 3TET O6 99 1.622 2.803 2.417 - 3TET C54 100 1.587 2.915 2.330 - 3TET C55 101 1.802 2.731 2.259 - 3TET C56 102 1.902 2.638 2.236 - 3TET C57 103 1.901 2.433 2.553 - 3TET C58 104 1.905 2.468 2.687 - 3TET C59 105 1.953 2.379 2.788 - 3TET C60 106 1.981 2.244 2.752 - 3TET C61 107 1.965 2.202 2.620 - 3TET C62 108 1.930 2.296 2.522 - 3TET C63 109 1.977 2.052 2.588 - 3TET N3 110 2.090 2.012 2.501 - 3TET C64 111 1.851 1.997 2.523 - 3TET C65 112 2.173 2.455 2.391 - 3TET C66 113 2.294 2.396 2.349 - 3TET H39 114 2.192 2.291 2.046 - 3TET H40 115 1.988 2.409 2.103 - 3TET H41 116 1.702 2.624 2.559 - 3TET H42 117 1.534 2.872 2.244 - 3TET H43 118 1.675 2.975 2.308 - 3TET H44 119 1.518 2.976 2.390 - 3TET H45 120 1.793 2.805 2.180 - 3TET H46 121 1.960 2.643 2.145 - 3TET H47 122 1.889 2.573 2.711 - 3TET H48 123 1.972 2.421 2.886 - 3TET H49 124 2.017 2.165 2.815 - 3TET H50 125 1.932 2.266 2.418 - 3TET H51 126 1.987 2.002 2.685 - 3TET H52 127 2.091 2.049 2.406 - 3TET H53 128 1.841 2.010 2.415 - 3TET H54 129 1.760 2.040 2.565 - 3TET H55 130 1.847 1.888 2.542 - 3TET H56 131 2.165 2.490 2.495 - 3TET H57 132 2.380 2.374 2.410 - 4TET C67 133 2.202 1.948 2.534 - 4TET O7 134 2.225 1.930 2.653 - 4TET C68 135 2.311 1.925 2.432 - 4TET C69 136 2.288 1.962 2.295 - 4TET C70 137 2.382 1.927 2.203 - 4TET C71 138 2.505 1.867 2.233 - 4TET C72 139 2.594 1.809 2.130 - 4TET C73 140 2.737 1.819 2.128 - 4TET C74 141 2.802 1.743 2.031 - 4TET C75 142 2.735 1.670 1.925 - 4TET O8 143 2.812 1.612 1.825 - 4TET C76 144 2.753 1.499 1.755 - 4TET C77 145 2.597 1.670 1.930 - 4TET C78 146 2.522 1.745 2.022 - 4TET C79 147 2.817 1.884 2.236 - 4TET C80 148 2.939 1.819 2.281 - 4TET C81 149 3.023 1.884 2.371 - 4TET C82 150 2.990 2.012 2.421 - 4TET C83 151 2.876 2.080 2.372 - 4TET C84 152 2.786 2.012 2.282 - 4TET C85 153 2.847 2.227 2.407 - 4TET N4 154 2.707 2.233 2.455 - 4TET C86 155 2.855 2.312 2.282 - 4TET C87 156 2.536 1.853 2.368 - 4TET C88 157 2.440 1.878 2.470 - 4TET H58 158 2.198 2.004 2.254 - 4TET H59 159 2.363 1.942 2.097 - 4TET H60 160 2.910 1.744 2.026 - 4TET H61 161 2.831 1.457 1.693 - 4TET H62 162 2.666 1.517 1.693 - 4TET H63 163 2.719 1.421 1.826 - 4TET H64 164 2.549 1.612 1.853 - 4TET H65 165 2.414 1.745 2.018 - 4TET H66 166 2.964 1.718 2.251 - 4TET H67 167 3.119 1.843 2.398 - 4TET H68 168 3.059 2.056 2.492 - 4TET H69 169 2.689 2.058 2.261 - 4TET H70 170 2.916 2.269 2.480 - 4TET H71 171 2.635 2.223 2.383 - 4TET H72 172 2.788 2.283 2.200 - 4TET H73 173 2.955 2.288 2.242 - 4TET H74 174 2.847 2.419 2.297 - 4TET H75 175 2.628 1.805 2.399 - 4TET H76 176 2.464 1.859 2.573 - 5CAP C89 177 1.833 1.960 1.445 - 5CAP O9 178 1.712 1.969 1.522 - 5CAP H77 179 1.839 2.021 1.355 - 5CAP H78 180 1.849 1.854 1.420 - 5CAP H79 181 1.919 1.987 1.508 - 6CAP C90 182 2.544 2.350 2.833 - 6CAP C91 183 2.484 2.236 2.743 - 6CAP C92 184 2.335 2.261 2.729 - 6CAP C93 185 2.519 2.093 2.804 - 6CAP O10 186 2.534 2.243 2.611 - 6CAP C94 187 2.664 2.237 2.586 - 6CAP O11 188 2.758 2.240 2.668 - 6CAP H80 189 2.522 2.450 2.793 - 6CAP H81 190 2.650 2.339 2.855 - 6CAP H82 191 2.497 2.351 2.932 - 6CAP H83 192 2.293 2.289 2.827 - 6CAP H84 193 2.286 2.171 2.689 - 6CAP H85 194 2.304 2.341 2.662 - 6CAP H86 195 2.501 2.006 2.740 - 6CAP H87 196 2.624 2.097 2.836 - 6CAP H88 197 2.457 2.082 2.895 - 4.35341 4.35341 4.35341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154000.0 - 197 - 1TET C1 1 1.157 2.546 2.095 - 1TET O1 2 1.049 2.593 2.064 - 1TET C2 3 1.193 2.419 2.028 - 1TET C3 4 1.324 2.376 2.032 - 1TET C4 5 1.357 2.250 1.976 - 1TET C5 6 1.262 2.168 1.927 - 1TET C6 7 1.300 2.037 1.871 - 1TET C7 8 1.395 1.951 1.938 - 1TET C8 9 1.424 1.832 1.884 - 1TET C9 10 1.367 1.792 1.760 - 1TET O2 11 1.398 1.674 1.699 - 1TET C10 12 1.477 1.691 1.585 - 1TET C11 13 1.269 1.872 1.701 - 1TET C12 14 1.237 1.990 1.757 - 1TET C13 15 1.453 1.968 2.078 - 1TET C14 16 1.370 1.989 2.190 - 1TET C15 17 1.423 2.015 2.313 - 1TET C16 18 1.566 2.017 2.329 - 1TET C17 19 1.653 1.996 2.220 - 1TET C18 20 1.592 1.966 2.097 - 1TET C19 21 1.806 1.993 2.236 - 1TET N1 22 1.871 2.022 2.107 - 1TET C20 23 1.848 1.860 2.282 - 1TET C21 24 1.129 2.216 1.926 - 1TET C22 25 1.092 2.338 1.970 - 1TET H1 26 1.402 2.433 2.079 - 1TET H2 27 1.462 2.226 1.982 - 1TET H3 28 1.494 1.761 1.928 - 1TET H4 29 1.499 1.592 1.542 - 1TET H5 30 1.566 1.748 1.607 - 1TET H6 31 1.418 1.749 1.513 - 1TET H7 32 1.218 1.849 1.608 - 1TET H8 33 1.163 2.058 1.715 - 1TET H9 34 1.262 1.984 2.175 - 1TET H10 35 1.352 2.039 2.390 - 1TET H11 36 1.595 2.041 2.430 - 1TET H12 37 1.646 1.945 2.005 - 1TET H13 38 1.831 2.078 2.300 - 1TET H14 39 1.859 1.965 2.023 - 1TET H15 40 1.812 1.796 2.201 - 1TET H16 41 1.798 1.832 2.375 - 1TET H17 42 1.957 1.853 2.295 - 1TET H18 43 1.055 2.156 1.874 - 1TET H19 44 0.987 2.365 1.979 - 2TET C23 45 1.943 2.136 2.081 - 2TET O3 46 1.961 2.220 2.170 - 2TET C24 47 2.009 2.151 1.952 - 2TET C25 48 2.023 2.282 1.894 - 2TET C26 49 2.072 2.308 1.765 - 2TET C27 50 2.127 2.199 1.693 - 2TET C28 51 2.188 2.215 1.557 - 2TET C29 52 2.311 2.155 1.514 - 2TET C30 53 2.358 2.180 1.382 - 2TET C31 54 2.295 2.264 1.292 - 2TET O4 55 2.359 2.270 1.169 - 2TET C32 56 2.302 2.366 1.079 - 2TET C33 57 2.172 2.316 1.330 - 2TET C34 58 2.123 2.294 1.463 - 2TET C35 59 2.402 2.086 1.607 - 2TET C36 60 2.454 1.959 1.572 - 2TET C37 61 2.542 1.897 1.655 - 2TET C38 62 2.581 1.966 1.770 - 2TET C39 63 2.536 2.094 1.813 - 2TET C40 64 2.447 2.158 1.722 - 2TET C41 65 2.583 2.155 1.947 - 2TET N2 66 2.491 2.255 1.998 - 2TET C42 67 2.717 2.227 1.924 - 2TET C43 68 2.115 2.068 1.752 - 2TET C44 69 2.060 2.045 1.876 - 2TET H20 70 1.983 2.370 1.944 - 2TET H21 71 2.077 2.409 1.730 - 2TET H22 72 2.445 2.128 1.343 - 2TET H23 73 2.361 2.362 0.988 - 2TET H24 74 2.311 2.469 1.117 - 2TET H25 75 2.196 2.344 1.068 - 2TET H26 76 2.113 2.376 1.263 - 2TET H27 77 2.035 2.344 1.504 - 2TET H28 78 2.412 1.915 1.483 - 2TET H29 79 2.572 1.795 1.630 - 2TET H30 80 2.642 1.913 1.842 - 2TET H31 81 2.422 2.261 1.746 - 2TET H32 82 2.602 2.071 2.014 - 2TET H33 83 2.417 2.290 1.937 - 2TET H34 84 2.713 2.321 1.869 - 2TET H35 85 2.788 2.159 1.875 - 2TET H36 86 2.767 2.248 2.019 - 2TET H37 87 2.156 1.982 1.699 - 2TET H38 88 2.055 1.947 1.921 - 3TET C45 89 2.468 2.283 2.130 - 3TET O5 90 2.548 2.236 2.214 - 3TET C46 91 2.359 2.375 2.164 - 3TET C47 92 2.256 2.411 2.071 - 3TET C48 93 2.160 2.507 2.103 - 3TET C49 94 2.158 2.567 2.230 - 3TET C50 95 2.059 2.676 2.260 - 3TET C51 96 1.986 2.694 2.379 - 3TET C52 97 1.904 2.807 2.400 - 3TET C53 98 1.885 2.900 2.295 - 3TET O6 99 1.798 3.004 2.307 - 3TET C54 100 1.684 2.993 2.394 - 3TET C55 101 1.955 2.882 2.179 - 3TET C56 102 2.037 2.776 2.162 - 3TET C57 103 1.997 2.600 2.494 - 3TET C58 104 2.015 2.661 2.624 - 3TET C59 105 2.007 2.582 2.739 - 3TET C60 106 1.994 2.443 2.721 - 3TET C61 107 1.991 2.380 2.599 - 3TET C62 108 1.988 2.460 2.480 - 3TET C63 109 1.982 2.227 2.588 - 3TET N3 110 2.070 2.168 2.487 - 3TET C64 111 1.844 2.167 2.562 - 3TET C65 112 2.256 2.528 2.320 - 3TET C66 113 2.351 2.430 2.293 - 3TET H39 114 2.254 2.370 1.970 - 3TET H40 115 2.087 2.535 2.028 - 3TET H41 116 1.853 2.819 2.494 - 3TET H42 117 1.643 2.893 2.374 - 3TET H43 118 1.610 3.070 2.373 - 3TET H44 119 1.707 3.006 2.500 - 3TET H45 120 1.947 2.957 2.102 - 3TET H46 121 2.091 2.781 2.068 - 3TET H47 122 2.030 2.767 2.633 - 3TET H48 123 2.019 2.617 2.841 - 3TET H49 124 1.977 2.383 2.810 - 3TET H50 125 1.974 2.421 2.380 - 3TET H51 126 2.013 2.195 2.688 - 3TET H52 127 2.059 2.199 2.391 - 3TET H53 128 1.811 2.201 2.463 - 3TET H54 129 1.777 2.199 2.642 - 3TET H55 130 1.844 2.058 2.569 - 3TET H56 131 2.270 2.566 2.421 - 3TET H57 132 2.423 2.408 2.370 - 4TET C67 133 2.164 2.068 2.514 - 4TET O7 134 2.165 2.027 2.629 - 4TET C68 135 2.250 2.000 2.414 - 4TET C69 136 2.252 2.029 2.278 - 4TET C70 137 2.330 1.962 2.181 - 4TET C71 138 2.395 1.844 2.213 - 4TET C72 139 2.464 1.757 2.112 - 4TET C73 140 2.595 1.703 2.133 - 4TET C74 141 2.645 1.622 2.028 - 4TET C75 142 2.571 1.596 1.909 - 4TET O8 143 2.614 1.523 1.803 - 4TET C76 144 2.719 1.430 1.825 - 4TET C77 145 2.441 1.648 1.901 - 4TET C78 146 2.389 1.726 2.002 - 4TET C79 147 2.683 1.746 2.241 - 4TET C80 148 2.759 1.647 2.301 - 4TET C81 149 2.850 1.679 2.398 - 4TET C82 150 2.872 1.816 2.431 - 4TET C83 151 2.802 1.917 2.360 - 4TET C84 152 2.710 1.881 2.266 - 4TET C85 153 2.839 2.064 2.390 - 4TET N4 154 2.719 2.143 2.429 - 4TET C86 155 2.907 2.131 2.275 - 4TET C87 156 2.398 1.809 2.353 - 4TET C88 157 2.331 1.885 2.448 - 4TET H58 158 2.201 2.118 2.244 - 4TET H59 159 2.332 2.009 2.083 - 4TET H60 160 2.745 1.579 2.035 - 4TET H61 161 2.690 1.363 1.907 - 4TET H62 162 2.816 1.475 1.845 - 4TET H63 163 2.725 1.369 1.735 - 4TET H64 164 2.371 1.615 1.825 - 4TET H65 165 2.289 1.765 1.994 - 4TET H66 166 2.743 1.541 2.282 - 4TET H67 167 2.893 1.600 2.458 - 4TET H68 168 2.930 1.857 2.513 - 4TET H69 169 2.661 1.960 2.209 - 4TET H70 170 2.896 2.068 2.482 - 4TET H71 171 2.658 2.166 2.352 - 4TET H72 172 2.849 2.129 2.183 - 4TET H73 173 2.999 2.078 2.245 - 4TET H74 174 2.940 2.230 2.306 - 4TET H75 175 2.461 1.724 2.377 - 4TET H76 176 2.326 1.862 2.554 - 5CAP C89 177 1.210 2.728 2.232 - 5CAP O9 178 1.231 2.593 2.195 - 5CAP H77 179 1.254 2.797 2.158 - 5CAP H78 180 1.263 2.751 2.325 - 5CAP H79 181 1.106 2.758 2.250 - 6CAP C90 182 2.468 2.161 2.755 - 6CAP C91 183 2.503 2.290 2.673 - 6CAP C92 184 2.592 2.393 2.744 - 6CAP C93 185 2.376 2.369 2.632 - 6CAP O10 186 2.570 2.250 2.550 - 6CAP C94 187 2.678 2.175 2.555 - 6CAP O11 188 2.747 2.153 2.651 - 6CAP H80 189 2.422 2.089 2.686 - 6CAP H81 190 2.406 2.185 2.843 - 6CAP H82 191 2.562 2.118 2.789 - 6CAP H83 192 2.676 2.344 2.796 - 6CAP H84 193 2.535 2.443 2.823 - 6CAP H85 194 2.628 2.463 2.668 - 6CAP H86 195 2.320 2.322 2.550 - 6CAP H87 196 2.301 2.377 2.710 - 6CAP H88 197 2.414 2.469 2.607 - 4.36495 4.36495 4.36495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168000.0 - 197 - 1TET C1 1 1.464 2.852 1.730 - 1TET O1 2 1.585 2.870 1.716 - 1TET C2 3 1.411 2.714 1.751 - 1TET C3 4 1.498 2.624 1.809 - 1TET C4 5 1.461 2.490 1.829 - 1TET C5 6 1.329 2.443 1.794 - 1TET C6 7 1.272 2.300 1.817 - 1TET C7 8 1.305 2.220 1.936 - 1TET C8 9 1.239 2.093 1.945 - 1TET C9 10 1.152 2.045 1.848 - 1TET O2 11 1.091 1.921 1.864 - 1TET C10 12 0.970 1.936 1.937 - 1TET C11 13 1.131 2.128 1.735 - 1TET C12 14 1.189 2.252 1.725 - 1TET C13 15 1.395 2.263 2.042 - 1TET C14 16 1.386 2.390 2.104 - 1TET C15 17 1.477 2.425 2.202 - 1TET C16 18 1.573 2.332 2.247 - 1TET C17 19 1.592 2.206 2.184 - 1TET C18 20 1.493 2.176 2.085 - 1TET C19 21 1.705 2.120 2.221 - 1TET N1 22 1.802 2.107 2.110 - 1TET C20 23 1.659 1.976 2.259 - 1TET C21 24 1.235 2.543 1.755 - 1TET C22 25 1.280 2.672 1.729 - 1TET H1 26 1.596 2.661 1.837 - 1TET H2 27 1.530 2.418 1.870 - 1TET H3 28 1.260 2.033 2.032 - 1TET H4 29 0.904 1.853 1.908 - 1TET H5 30 0.913 2.027 1.914 - 1TET H6 31 0.974 1.925 2.046 - 1TET H7 32 1.055 2.091 1.665 - 1TET H8 33 1.149 2.308 1.641 - 1TET H9 34 1.311 2.464 2.075 - 1TET H10 35 1.463 2.520 2.252 - 1TET H11 36 1.636 2.372 2.326 - 1TET H12 37 1.498 2.078 2.037 - 1TET H13 38 1.755 2.157 2.312 - 1TET H14 39 1.779 2.152 2.022 - 1TET H15 40 1.634 1.917 2.170 - 1TET H16 41 1.574 1.982 2.326 - 1TET H17 42 1.739 1.928 2.317 - 1TET H18 43 1.128 2.523 1.743 - 1TET H19 44 1.209 2.745 1.692 - 2TET C23 45 1.929 2.053 2.113 - 2TET O3 46 1.977 2.006 2.215 - 2TET C24 47 2.003 2.042 1.988 - 2TET C25 48 1.979 2.130 1.878 - 2TET C26 49 2.035 2.110 1.748 - 2TET C27 50 2.121 1.998 1.728 - 2TET C28 51 2.184 1.972 1.592 - 2TET C29 52 2.321 1.960 1.562 - 2TET C30 53 2.363 1.945 1.428 - 2TET C31 54 2.268 1.938 1.320 - 2TET O4 55 2.303 1.915 1.195 - 2TET C32 56 2.253 1.990 1.090 - 2TET C33 57 2.131 1.950 1.356 - 2TET C34 58 2.091 1.968 1.487 - 2TET C35 59 2.426 1.958 1.671 - 2TET C36 60 2.505 1.841 1.674 - 2TET C37 61 2.612 1.841 1.760 - 2TET C38 62 2.635 1.946 1.848 - 2TET C39 63 2.551 2.060 1.851 - 2TET C40 64 2.452 2.061 1.755 - 2TET C41 65 2.569 2.167 1.958 - 2TET N2 66 2.438 2.198 2.014 - 2TET C42 67 2.643 2.286 1.895 - 2TET C43 68 2.150 1.915 1.838 - 2TET C44 69 2.099 1.940 1.960 - 2TET H20 70 1.918 2.220 1.880 - 2TET H21 71 2.016 2.183 1.670 - 2TET H22 72 2.468 1.937 1.402 - 2TET H23 73 2.191 1.920 1.032 - 2TET H24 74 2.333 2.040 1.033 - 2TET H25 75 2.189 2.069 1.132 - 2TET H26 76 2.057 1.939 1.277 - 2TET H27 77 1.984 1.971 1.501 - 2TET H28 78 2.490 1.761 1.604 - 2TET H29 79 2.683 1.758 1.759 - 2TET H30 80 2.724 1.936 1.911 - 2TET H31 81 2.380 2.142 1.754 - 2TET H32 82 2.636 2.127 2.034 - 2TET H33 83 2.359 2.213 1.950 - 2TET H34 84 2.658 2.368 1.966 - 2TET H35 85 2.580 2.323 1.814 - 2TET H36 86 2.744 2.261 1.859 - 2TET H37 87 2.218 1.830 1.839 - 2TET H38 88 2.134 1.886 2.046 - 3TET C45 89 2.426 2.244 2.145 - 3TET O5 90 2.518 2.232 2.224 - 3TET C46 91 2.297 2.308 2.192 - 3TET C47 92 2.188 2.320 2.106 - 3TET C48 93 2.078 2.398 2.141 - 3TET C49 94 2.061 2.454 2.268 - 3TET C50 95 1.934 2.512 2.314 - 3TET C51 96 1.879 2.499 2.442 - 3TET C52 97 1.765 2.573 2.477 - 3TET C53 98 1.694 2.658 2.389 - 3TET O6 99 1.572 2.717 2.411 - 3TET C54 100 1.501 2.690 2.524 - 3TET C55 101 1.751 2.671 2.265 - 3TET C56 102 1.869 2.602 2.227 - 3TET C57 103 1.931 2.415 2.551 - 3TET C58 104 1.967 2.474 2.676 - 3TET C59 105 2.032 2.398 2.772 - 3TET C60 106 2.056 2.257 2.747 - 3TET C61 107 2.016 2.201 2.625 - 3TET C62 108 1.958 2.281 2.527 - 3TET C63 109 2.030 2.050 2.604 - 3TET N3 110 2.124 2.019 2.506 - 3TET C64 111 1.888 1.991 2.571 - 3TET C65 112 2.168 2.434 2.351 - 3TET C66 113 2.285 2.362 2.322 - 3TET H39 114 2.183 2.277 2.007 - 3TET H40 115 1.998 2.395 2.068 - 3TET H41 116 1.737 2.564 2.582 - 3TET H42 117 1.467 2.584 2.524 - 3TET H43 118 1.418 2.760 2.532 - 3TET H44 119 1.552 2.703 2.620 - 3TET H45 120 1.698 2.724 2.186 - 3TET H46 121 1.907 2.621 2.127 - 3TET H47 122 1.945 2.580 2.691 - 3TET H48 123 2.061 2.451 2.863 - 3TET H49 124 2.101 2.191 2.821 - 3TET H50 125 1.926 2.240 2.431 - 3TET H51 126 2.062 2.017 2.702 - 3TET H52 127 2.103 2.051 2.411 - 3TET H53 128 1.818 2.003 2.654 - 3TET H54 129 1.907 1.884 2.554 - 3TET H55 130 1.847 2.042 2.484 - 3TET H56 131 2.173 2.476 2.452 - 3TET H57 132 2.364 2.345 2.393 - 4TET C67 133 2.239 1.944 2.529 - 4TET O7 134 2.264 1.913 2.646 - 4TET C68 135 2.341 1.913 2.425 - 4TET C69 136 2.316 1.931 2.284 - 4TET C70 137 2.402 1.875 2.194 - 4TET C71 138 2.522 1.812 2.238 - 4TET C72 139 2.607 1.742 2.137 - 4TET C73 140 2.749 1.744 2.130 - 4TET C74 141 2.821 1.665 2.034 - 4TET C75 142 2.762 1.584 1.942 - 4TET O8 143 2.842 1.512 1.864 - 4TET C76 144 2.790 1.391 1.794 - 4TET C77 145 2.619 1.580 1.949 - 4TET C78 146 2.546 1.655 2.043 - 4TET C79 147 2.832 1.821 2.222 - 4TET C80 148 2.943 1.764 2.292 - 4TET C81 149 3.015 1.829 2.390 - 4TET C82 150 2.989 1.967 2.407 - 4TET C83 151 2.880 2.034 2.348 - 4TET C84 152 2.805 1.962 2.256 - 4TET C85 153 2.867 2.177 2.380 - 4TET N4 154 2.733 2.208 2.436 - 4TET C86 155 2.907 2.266 2.266 - 4TET C87 156 2.555 1.802 2.376 - 4TET C88 157 2.462 1.851 2.465 - 4TET H58 158 2.229 1.980 2.243 - 4TET H59 159 2.383 1.881 2.086 - 4TET H60 160 2.929 1.671 2.034 - 4TET H61 161 2.872 1.347 1.737 - 4TET H62 162 2.720 1.423 1.717 - 4TET H63 163 2.744 1.321 1.865 - 4TET H64 164 2.575 1.511 1.878 - 4TET H65 165 2.440 1.641 2.057 - 4TET H66 166 2.976 1.662 2.280 - 4TET H67 167 3.090 1.778 2.448 - 4TET H68 168 3.063 2.003 2.477 - 4TET H69 169 2.729 2.019 2.205 - 4TET H70 170 2.943 2.200 2.455 - 4TET H71 171 2.659 2.222 2.367 - 4TET H72 172 2.824 2.262 2.195 - 4TET H73 173 2.995 2.228 2.213 - 4TET H74 174 2.919 2.369 2.300 - 4TET H75 175 2.647 1.754 2.407 - 4TET H76 176 2.479 1.845 2.573 - 5CAP C89 177 1.415 3.083 1.661 - 5CAP O9 178 1.368 2.946 1.706 - 5CAP H77 179 1.466 3.128 1.748 - 5CAP H78 180 1.329 3.140 1.624 - 5CAP H79 181 1.490 3.074 1.583 - 6CAP C90 182 2.598 2.433 2.790 - 6CAP C91 183 2.519 2.325 2.713 - 6CAP C92 184 2.376 2.375 2.686 - 6CAP C93 185 2.508 2.194 2.793 - 6CAP O10 186 2.573 2.299 2.580 - 6CAP C94 187 2.703 2.257 2.561 - 6CAP O11 188 2.792 2.250 2.648 - 6CAP H80 189 2.538 2.478 2.870 - 6CAP H81 190 2.622 2.521 2.728 - 6CAP H82 191 2.690 2.388 2.827 - 6CAP H83 192 2.323 2.311 2.615 - 6CAP H84 193 2.387 2.477 2.650 - 6CAP H85 194 2.319 2.372 2.779 - 6CAP H86 195 2.608 2.174 2.833 - 6CAP H87 196 2.453 2.212 2.886 - 6CAP H88 197 2.461 2.114 2.734 - 4.34037 4.34037 4.34037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174000.0 - 197 - 1TET C1 1 1.350 2.206 1.503 - 1TET O1 2 1.466 2.227 1.468 - 1TET C2 3 1.326 2.098 1.606 - 1TET C3 4 1.437 2.017 1.641 - 1TET C4 5 1.419 1.922 1.740 - 1TET C5 6 1.295 1.907 1.802 - 1TET C6 7 1.286 1.819 1.913 - 1TET C7 8 1.350 1.842 2.036 - 1TET C8 9 1.334 1.754 2.146 - 1TET C9 10 1.240 1.650 2.136 - 1TET O2 11 1.233 1.562 2.240 - 1TET C10 12 1.187 1.427 2.224 - 1TET C11 13 1.169 1.635 2.015 - 1TET C12 14 1.186 1.719 1.911 - 1TET C13 15 1.437 1.961 2.058 - 1TET C14 16 1.390 2.091 2.049 - 1TET C15 17 1.472 2.194 2.083 - 1TET C16 18 1.609 2.174 2.106 - 1TET C17 19 1.659 2.043 2.119 - 1TET C18 20 1.573 1.936 2.095 - 1TET C19 21 1.801 2.026 2.170 - 1TET N1 22 1.895 2.068 2.064 - 1TET C20 23 1.844 1.885 2.201 - 1TET C21 24 1.183 1.971 1.750 - 1TET C22 25 1.199 2.073 1.652 - 1TET H1 26 1.532 2.026 1.590 - 1TET H2 27 1.509 1.872 1.773 - 1TET H3 28 1.380 1.772 2.243 - 1TET H4 29 1.246 1.383 2.143 - 1TET H5 30 1.079 1.424 2.202 - 1TET H6 31 1.202 1.370 2.315 - 1TET H7 32 1.097 1.556 2.001 - 1TET H8 33 1.123 1.712 1.823 - 1TET H9 34 1.289 2.109 2.018 - 1TET H10 35 1.435 2.297 2.082 - 1TET H11 36 1.672 2.261 2.127 - 1TET H12 37 1.607 1.834 2.102 - 1TET H13 38 1.801 2.077 2.266 - 1TET H14 39 1.885 2.034 1.969 - 1TET H15 40 1.946 1.877 2.241 - 1TET H16 41 1.851 1.832 2.105 - 1TET H17 42 1.774 1.836 2.267 - 1TET H18 43 1.080 1.961 1.785 - 1TET H19 44 1.117 2.133 1.613 - 2TET C23 45 1.955 2.190 2.064 - 2TET O3 46 1.943 2.262 2.162 - 2TET C24 47 2.034 2.238 1.941 - 2TET C25 48 2.057 2.369 1.912 - 2TET C26 49 2.136 2.414 1.802 - 2TET C27 50 2.183 2.323 1.713 - 2TET C28 51 2.266 2.365 1.592 - 2TET C29 52 2.381 2.292 1.554 - 2TET C30 53 2.445 2.322 1.431 - 2TET C31 54 2.396 2.425 1.348 - 2TET O4 55 2.455 2.468 1.228 - 2TET C32 56 2.576 2.405 1.191 - 2TET C33 57 2.289 2.500 1.395 - 2TET C34 58 2.221 2.471 1.515 - 2TET C35 59 2.443 2.199 1.643 - 2TET C36 60 2.445 2.061 1.600 - 2TET C37 61 2.496 1.964 1.685 - 2TET C38 62 2.528 1.993 1.820 - 2TET C39 63 2.530 2.129 1.861 - 2TET C40 64 2.488 2.236 1.772 - 2TET C41 65 2.583 2.161 1.995 - 2TET N2 66 2.495 2.258 2.057 - 2TET C42 67 2.728 2.217 1.983 - 2TET C43 68 2.158 2.184 1.739 - 2TET C44 69 2.095 2.143 1.855 - 2TET H20 70 2.005 2.434 1.980 - 2TET H21 71 2.149 2.521 1.790 - 2TET H22 72 2.531 2.261 1.405 - 2TET H23 73 2.564 2.300 1.163 - 2TET H24 74 2.649 2.410 1.273 - 2TET H25 75 2.632 2.457 1.113 - 2TET H26 76 2.254 2.583 1.336 - 2TET H27 77 2.138 2.538 1.536 - 2TET H28 78 2.404 2.033 1.503 - 2TET H29 79 2.500 1.860 1.654 - 2TET H30 80 2.556 1.914 1.889 - 2TET H31 81 2.482 2.337 1.809 - 2TET H32 82 2.586 2.068 2.054 - 2TET H33 83 2.429 2.302 1.992 - 2TET H34 84 2.724 2.312 1.929 - 2TET H35 85 2.794 2.143 1.937 - 2TET H36 86 2.765 2.239 2.083 - 2TET H37 87 2.177 2.104 1.669 - 2TET H38 88 2.080 2.037 1.875 - 3TET C45 89 2.495 2.294 2.187 - 3TET O5 90 2.576 2.239 2.266 - 3TET C46 91 2.424 2.415 2.233 - 3TET C47 92 2.343 2.493 2.141 - 3TET C48 93 2.273 2.604 2.189 - 3TET C49 94 2.274 2.649 2.323 - 3TET C50 95 2.202 2.773 2.368 - 3TET C51 96 2.114 2.783 2.478 - 3TET C52 97 2.059 2.915 2.511 - 3TET C53 98 2.093 3.028 2.443 - 3TET O6 99 2.039 3.146 2.490 - 3TET C54 100 2.084 3.267 2.432 - 3TET C55 101 2.174 3.014 2.325 - 3TET C56 102 2.232 2.890 2.289 - 3TET C57 103 2.061 2.672 2.557 - 3TET C58 104 2.079 2.681 2.698 - 3TET C59 105 2.026 2.580 2.783 - 3TET C60 106 1.965 2.468 2.723 - 3TET C61 107 1.951 2.455 2.588 - 3TET C62 108 2.006 2.558 2.505 - 3TET C63 109 1.903 2.329 2.524 - 3TET N3 110 1.996 2.260 2.447 - 3TET C64 111 1.782 2.364 2.432 - 3TET C65 112 2.355 2.571 2.405 - 3TET C66 113 2.430 2.460 2.367 - 3TET H39 114 2.336 2.470 2.035 - 3TET H40 115 2.214 2.660 2.118 - 3TET H41 116 1.995 2.931 2.597 - 3TET H42 117 2.032 3.289 2.339 - 3TET H43 118 2.192 3.266 2.422 - 3TET H44 119 2.059 3.352 2.495 - 3TET H45 120 2.187 3.096 2.256 - 3TET H46 121 2.307 2.872 2.213 - 3TET H47 122 2.127 2.772 2.734 - 3TET H48 123 2.034 2.577 2.891 - 3TET H49 124 1.939 2.380 2.781 - 3TET H50 125 1.996 2.534 2.400 - 3TET H51 126 1.862 2.260 2.597 - 3TET H52 127 2.018 2.280 2.348 - 3TET H53 128 1.711 2.433 2.478 - 3TET H54 129 1.732 2.269 2.410 - 3TET H55 130 1.813 2.424 2.346 - 3TET H56 131 2.361 2.600 2.510 - 3TET H57 132 2.508 2.414 2.428 - 4TET C67 133 2.066 2.152 2.500 - 4TET O7 134 2.047 2.117 2.617 - 4TET C68 135 2.144 2.067 2.410 - 4TET C69 136 2.194 2.120 2.290 - 4TET C70 137 2.258 2.042 2.192 - 4TET C71 138 2.291 1.908 2.223 - 4TET C72 139 2.345 1.812 2.130 - 4TET C73 140 2.456 1.730 2.161 - 4TET C74 141 2.499 1.632 2.066 - 4TET C75 142 2.443 1.622 1.945 - 4TET O8 143 2.483 1.520 1.864 - 4TET C76 144 2.563 1.558 1.751 - 4TET C77 145 2.336 1.708 1.911 - 4TET C78 146 2.287 1.805 2.003 - 4TET C79 147 2.536 1.735 2.278 - 4TET C80 148 2.562 1.625 2.353 - 4TET C81 149 2.657 1.625 2.453 - 4TET C82 150 2.724 1.741 2.483 - 4TET C83 151 2.703 1.858 2.410 - 4TET C84 152 2.610 1.854 2.305 - 4TET C85 153 2.769 1.988 2.451 - 4TET N4 154 2.669 2.091 2.486 - 4TET C86 155 2.862 2.034 2.339 - 4TET C87 156 2.258 1.859 2.349 - 4TET C88 157 2.185 1.938 2.443 - 4TET H58 158 2.177 2.225 2.270 - 4TET H59 159 2.279 2.085 2.095 - 4TET H60 160 2.589 1.576 2.090 - 4TET H61 161 2.630 1.642 1.770 - 4TET H62 162 2.489 1.584 1.675 - 4TET H63 163 2.619 1.467 1.726 - 4TET H64 164 2.289 1.709 1.814 - 4TET H65 165 2.203 1.866 1.973 - 4TET H66 166 2.524 1.527 2.327 - 4TET H67 167 2.692 1.529 2.490 - 4TET H68 168 2.802 1.732 2.559 - 4TET H69 169 2.602 1.934 2.233 - 4TET H70 170 2.834 1.973 2.537 - 4TET H71 171 2.628 2.143 2.408 - 4TET H72 172 2.802 2.066 2.254 - 4TET H73 173 2.930 1.953 2.310 - 4TET H74 174 2.930 2.112 2.374 - 4TET H75 175 2.282 1.755 2.370 - 4TET H76 176 2.155 1.899 2.540 - 5CAP C89 177 1.262 2.329 1.325 - 5CAP O9 178 1.241 2.254 1.444 - 5CAP H77 179 1.328 2.414 1.337 - 5CAP H78 180 1.164 2.373 1.298 - 5CAP H79 181 1.302 2.271 1.242 - 6CAP C90 182 2.346 2.078 2.770 - 6CAP C91 183 2.419 2.209 2.716 - 6CAP C92 184 2.496 2.283 2.831 - 6CAP C93 185 2.308 2.302 2.672 - 6CAP O10 186 2.499 2.192 2.604 - 6CAP C94 187 2.598 2.105 2.605 - 6CAP O11 188 2.634 2.040 2.703 - 6CAP H80 189 2.296 2.034 2.683 - 6CAP H81 190 2.267 2.108 2.839 - 6CAP H82 191 2.413 2.007 2.818 - 6CAP H83 192 2.422 2.310 2.907 - 6CAP H84 193 2.543 2.376 2.797 - 6CAP H85 194 2.577 2.222 2.871 - 6CAP H86 195 2.220 2.295 2.736 - 6CAP H87 196 2.336 2.407 2.679 - 6CAP H88 197 2.276 2.286 2.569 - 4.35122 4.35122 4.35122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184000.0 - 197 - 1TET C1 1 1.969 2.482 1.852 - 1TET O1 2 2.052 2.400 1.805 - 1TET C2 3 1.823 2.454 1.840 - 1TET C3 4 1.778 2.356 1.749 - 1TET C4 5 1.643 2.330 1.740 - 1TET C5 6 1.551 2.393 1.831 - 1TET C6 7 1.415 2.354 1.830 - 1TET C7 8 1.343 2.325 1.949 - 1TET C8 9 1.201 2.300 1.940 - 1TET C9 10 1.139 2.302 1.819 - 1TET O2 11 1.008 2.271 1.810 - 1TET C10 12 0.914 2.340 1.898 - 1TET C11 13 1.210 2.319 1.695 - 1TET C12 14 1.352 2.346 1.702 - 1TET C13 15 1.408 2.308 2.085 - 1TET C14 16 1.377 2.399 2.189 - 1TET C15 17 1.437 2.381 2.316 - 1TET C16 18 1.528 2.276 2.335 - 1TET C17 19 1.568 2.195 2.227 - 1TET C18 20 1.500 2.209 2.102 - 1TET C19 21 1.674 2.090 2.246 - 1TET N1 22 1.754 2.065 2.124 - 1TET C20 23 1.619 1.953 2.294 - 1TET C21 24 1.597 2.496 1.912 - 1TET C22 25 1.731 2.527 1.915 - 1TET H1 26 1.850 2.300 1.690 - 1TET H2 27 1.598 2.251 1.681 - 1TET H3 28 1.145 2.279 2.030 - 1TET H4 29 0.882 2.282 1.985 - 1TET H5 30 0.825 2.373 1.844 - 1TET H6 31 0.958 2.433 1.936 - 1TET H7 32 1.166 2.309 1.597 - 1TET H8 33 1.413 2.368 1.614 - 1TET H9 34 1.299 2.472 2.171 - 1TET H10 35 1.399 2.443 2.396 - 1TET H11 36 1.575 2.262 2.433 - 1TET H12 37 1.523 2.144 2.018 - 1TET H13 38 1.740 2.128 2.325 - 1TET H14 39 1.721 2.114 2.042 - 1TET H15 40 1.701 1.883 2.312 - 1TET H16 41 1.541 1.919 2.227 - 1TET H17 42 1.561 1.974 2.384 - 1TET H18 43 1.526 2.552 1.970 - 1TET H19 44 1.769 2.602 1.983 - 2TET C23 45 1.885 2.020 2.114 - 2TET O3 46 1.943 1.990 2.218 - 2TET C24 47 1.941 1.994 1.983 - 2TET C25 48 1.871 2.021 1.867 - 2TET C26 49 1.916 1.996 1.740 - 2TET C27 50 2.051 1.953 1.721 - 2TET C28 51 2.107 1.934 1.588 - 2TET C29 52 2.242 1.949 1.547 - 2TET C30 53 2.286 1.915 1.420 - 2TET C31 54 2.198 1.876 1.318 - 2TET O4 55 2.247 1.849 1.193 - 2TET C32 56 2.375 1.783 1.179 - 2TET C33 57 2.066 1.864 1.356 - 2TET C34 58 2.022 1.877 1.487 - 2TET C35 59 2.350 2.004 1.638 - 2TET C36 60 2.478 1.945 1.632 - 2TET C37 61 2.581 1.989 1.716 - 2TET C38 62 2.564 2.094 1.803 - 2TET C39 63 2.440 2.160 1.809 - 2TET C40 64 2.334 2.114 1.725 - 2TET C41 65 2.426 2.278 1.904 - 2TET N2 66 2.304 2.275 1.982 - 2TET C42 67 2.432 2.408 1.817 - 2TET C43 68 2.128 1.930 1.836 - 2TET C44 69 2.073 1.944 1.967 - 2TET H20 70 1.771 2.063 1.874 - 2TET H21 71 1.849 2.016 1.656 - 2TET H22 72 2.390 1.930 1.392 - 2TET H23 73 2.379 1.711 1.262 - 2TET H24 74 2.451 1.860 1.188 - 2TET H25 75 2.381 1.735 1.080 - 2TET H26 76 1.999 1.824 1.280 - 2TET H27 77 1.918 1.849 1.502 - 2TET H28 78 2.498 1.859 1.570 - 2TET H29 79 2.672 1.930 1.716 - 2TET H30 80 2.649 2.110 1.870 - 2TET H31 81 2.238 2.162 1.727 - 2TET H32 82 2.516 2.285 1.965 - 2TET H33 83 2.215 2.268 1.933 - 2TET H34 84 2.524 2.405 1.760 - 2TET H35 85 2.435 2.496 1.882 - 2TET H36 86 2.347 2.415 1.749 - 2TET H37 87 2.223 1.875 1.826 - 2TET H38 88 2.140 1.918 2.047 - 3TET C45 89 2.305 2.286 2.118 - 3TET O5 90 2.418 2.286 2.172 - 3TET C46 91 2.193 2.319 2.204 - 3TET C47 92 2.065 2.325 2.142 - 3TET C48 93 1.948 2.361 2.216 - 3TET C49 94 1.959 2.399 2.350 - 3TET C50 95 1.842 2.462 2.418 - 3TET C51 96 1.812 2.437 2.552 - 3TET C52 97 1.696 2.496 2.606 - 3TET C53 98 1.620 2.593 2.538 - 3TET O6 99 1.510 2.654 2.592 - 3TET C54 100 1.506 2.794 2.566 - 3TET C55 101 1.660 2.622 2.401 - 3TET C56 102 1.770 2.557 2.346 - 3TET C57 103 1.881 2.326 2.632 - 3TET C58 104 1.905 2.341 2.767 - 3TET C59 105 1.967 2.244 2.851 - 3TET C60 106 2.002 2.123 2.794 - 3TET C61 107 1.985 2.101 2.658 - 3TET C62 108 1.918 2.201 2.573 - 3TET C63 109 2.023 1.968 2.593 - 3TET N3 110 2.128 1.994 2.493 - 3TET C64 111 1.902 1.900 2.536 - 3TET C65 112 2.091 2.399 2.412 - 3TET C66 113 2.197 2.356 2.338 - 3TET H39 114 2.050 2.297 2.038 - 3TET H40 115 1.854 2.354 2.161 - 3TET H41 116 1.669 2.467 2.707 - 3TET H42 117 1.608 2.828 2.548 - 3TET H43 118 1.468 2.853 2.649 - 3TET H44 119 1.443 2.826 2.483 - 3TET H45 120 1.607 2.693 2.338 - 3TET H46 121 1.781 2.576 2.240 - 3TET H47 122 1.866 2.432 2.814 - 3TET H48 123 1.986 2.253 2.958 - 3TET H49 124 2.061 2.050 2.848 - 3TET H50 125 1.899 2.184 2.468 - 3TET H51 126 2.062 1.898 2.667 - 3TET H52 127 2.092 2.020 2.402 - 3TET H53 128 1.842 1.854 2.616 - 3TET H54 129 1.930 1.817 2.470 - 3TET H55 130 1.839 1.970 2.479 - 3TET H56 131 2.097 2.426 2.518 - 3TET H57 132 2.293 2.342 2.389 - 4TET C67 133 2.265 1.959 2.512 - 4TET O7 134 2.300 1.936 2.626 - 4TET C68 135 2.357 1.940 2.400 - 4TET C69 136 2.313 1.977 2.268 - 4TET C70 137 2.401 1.933 2.164 - 4TET C71 138 2.517 1.865 2.186 - 4TET C72 139 2.591 1.818 2.065 - 4TET C73 140 2.729 1.828 2.048 - 4TET C74 141 2.784 1.772 1.938 - 4TET C75 142 2.707 1.703 1.845 - 4TET O8 143 2.778 1.647 1.746 - 4TET C76 144 2.733 1.522 1.691 - 4TET C77 145 2.568 1.690 1.861 - 4TET C78 146 2.508 1.744 1.971 - 4TET C79 147 2.812 1.921 2.137 - 4TET C80 148 2.944 1.892 2.183 - 4TET C81 149 3.005 1.970 2.281 - 4TET C82 150 2.947 2.087 2.318 - 4TET C83 151 2.831 2.136 2.248 - 4TET C84 152 2.767 2.054 2.155 - 4TET C85 153 2.783 2.281 2.274 - 4TET N4 154 2.654 2.268 2.342 - 4TET C86 155 2.769 2.363 2.150 - 4TET C87 156 2.560 1.839 2.313 - 4TET C88 157 2.483 1.886 2.420 - 4TET H58 158 2.219 2.026 2.244 - 4TET H59 159 2.367 1.963 2.066 - 4TET H60 160 2.892 1.775 1.924 - 4TET H61 161 2.647 1.541 1.627 - 4TET H62 162 2.701 1.453 1.770 - 4TET H63 163 2.819 1.485 1.633 - 4TET H64 164 2.507 1.628 1.795 - 4TET H65 165 2.403 1.719 1.985 - 4TET H66 166 2.995 1.799 2.161 - 4TET H67 167 3.094 1.937 2.333 - 4TET H68 168 2.990 2.150 2.396 - 4TET H69 169 2.674 2.093 2.115 - 4TET H70 170 2.857 2.328 2.339 - 4TET H71 171 2.574 2.282 2.280 - 4TET H72 172 2.783 2.471 2.163 - 4TET H73 173 2.675 2.331 2.102 - 4TET H74 174 2.842 2.331 2.075 - 4TET H75 175 2.654 1.787 2.333 - 4TET H76 176 2.510 1.854 2.520 - 5CAP C89 177 2.145 2.620 1.938 - 5CAP O9 178 2.002 2.593 1.922 - 5CAP H77 179 2.176 2.659 1.841 - 5CAP H78 180 2.201 2.530 1.961 - 5CAP H79 181 2.163 2.693 2.018 - 6CAP C90 182 2.343 2.315 2.687 - 6CAP C91 183 2.489 2.312 2.670 - 6CAP C92 184 2.539 2.199 2.763 - 6CAP C93 185 2.539 2.452 2.707 - 6CAP O10 186 2.511 2.289 2.529 - 6CAP C94 187 2.637 2.270 2.477 - 6CAP O11 188 2.740 2.255 2.542 - 6CAP H80 189 2.310 2.215 2.656 - 6CAP H81 190 2.292 2.393 2.629 - 6CAP H82 191 2.311 2.329 2.791 - 6CAP H83 192 2.508 2.099 2.731 - 6CAP H84 193 2.503 2.205 2.866 - 6CAP H85 194 2.647 2.207 2.776 - 6CAP H86 195 2.645 2.452 2.733 - 6CAP H87 196 2.533 2.533 2.633 - 6CAP H88 197 2.492 2.483 2.801 - 4.36218 4.36218 4.36218 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188000.0 - 197 - 1TET C1 1 1.977 2.485 1.846 - 1TET O1 2 2.053 2.399 1.805 - 1TET C2 3 1.830 2.459 1.848 - 1TET C3 4 1.766 2.375 1.764 - 1TET C4 5 1.629 2.358 1.771 - 1TET C5 6 1.552 2.413 1.865 - 1TET C6 7 1.407 2.389 1.871 - 1TET C7 8 1.334 2.347 1.986 - 1TET C8 9 1.199 2.319 1.975 - 1TET C9 10 1.133 2.313 1.858 - 1TET O2 11 1.000 2.280 1.853 - 1TET C10 12 0.954 2.206 1.740 - 1TET C11 13 1.205 2.348 1.743 - 1TET C12 14 1.337 2.386 1.751 - 1TET C13 15 1.403 2.311 2.117 - 1TET C14 16 1.362 2.371 2.238 - 1TET C15 17 1.431 2.340 2.354 - 1TET C16 18 1.540 2.253 2.350 - 1TET C17 19 1.583 2.194 2.232 - 1TET C18 20 1.505 2.219 2.118 - 1TET C19 21 1.687 2.088 2.236 - 1TET N1 22 1.771 2.088 2.117 - 1TET C20 23 1.626 1.945 2.248 - 1TET C21 24 1.613 2.504 1.956 - 1TET C22 25 1.749 2.523 1.944 - 1TET H1 26 1.815 2.344 1.673 - 1TET H2 27 1.591 2.292 1.693 - 1TET H3 28 1.144 2.295 2.066 - 1TET H4 29 1.027 2.130 1.713 - 1TET H5 30 0.935 2.265 1.650 - 1TET H6 31 0.861 2.154 1.767 - 1TET H7 32 1.164 2.345 1.643 - 1TET H8 33 1.382 2.420 1.659 - 1TET H9 34 1.279 2.441 2.240 - 1TET H10 35 1.402 2.381 2.450 - 1TET H11 36 1.590 2.242 2.446 - 1TET H12 37 1.521 2.171 2.022 - 1TET H13 38 1.748 2.119 2.321 - 1TET H14 39 1.719 2.112 2.033 - 1TET H15 40 1.563 1.925 2.160 - 1TET H16 41 1.561 1.944 2.335 - 1TET H17 42 1.699 1.866 2.266 - 1TET H18 43 1.561 2.536 2.046 - 1TET H19 44 1.799 2.593 2.011 - 2TET C23 45 1.907 2.051 2.111 - 2TET O3 46 1.969 2.034 2.216 - 2TET C24 47 1.971 2.034 1.977 - 2TET C25 48 1.912 2.099 1.865 - 2TET C26 49 1.962 2.082 1.736 - 2TET C27 50 2.067 1.993 1.711 - 2TET C28 51 2.108 1.965 1.573 - 2TET C29 52 2.241 1.984 1.541 - 2TET C30 53 2.273 1.962 1.414 - 2TET C31 54 2.181 1.922 1.310 - 2TET O4 55 2.229 1.909 1.183 - 2TET C32 56 2.209 1.778 1.123 - 2TET C33 57 2.046 1.893 1.347 - 2TET C34 58 2.015 1.920 1.478 - 2TET C35 59 2.350 2.011 1.637 - 2TET C36 60 2.459 1.923 1.644 - 2TET C37 61 2.568 1.948 1.728 - 2TET C38 62 2.558 2.056 1.817 - 2TET C39 63 2.451 2.151 1.809 - 2TET C40 64 2.345 2.127 1.716 - 2TET C41 65 2.446 2.273 1.899 - 2TET N2 66 2.333 2.270 1.989 - 2TET C42 67 2.449 2.407 1.815 - 2TET C43 68 2.123 1.926 1.828 - 2TET C44 69 2.079 1.946 1.957 - 2TET H20 70 1.834 2.173 1.876 - 2TET H21 71 1.917 2.139 1.655 - 2TET H22 72 2.377 1.977 1.385 - 2TET H23 73 2.242 1.706 1.199 - 2TET H24 74 2.273 1.773 1.034 - 2TET H25 75 2.106 1.760 1.092 - 2TET H26 76 1.973 1.862 1.274 - 2TET H27 77 1.912 1.907 1.510 - 2TET H28 78 2.453 1.835 1.578 - 2TET H29 79 2.653 1.881 1.741 - 2TET H30 80 2.635 2.079 1.890 - 2TET H31 81 2.263 2.198 1.708 - 2TET H32 82 2.534 2.279 1.964 - 2TET H33 83 2.243 2.244 1.948 - 2TET H34 84 2.428 2.501 1.867 - 2TET H35 85 2.369 2.397 1.742 - 2TET H36 86 2.553 2.414 1.778 - 2TET H37 87 2.197 1.848 1.820 - 2TET H38 88 2.115 1.896 2.046 - 3TET C45 89 2.334 2.335 2.110 - 3TET O5 90 2.438 2.376 2.152 - 3TET C46 91 2.210 2.359 2.184 - 3TET C47 92 2.090 2.342 2.119 - 3TET C48 93 1.973 2.373 2.189 - 3TET C49 94 1.973 2.426 2.320 - 3TET C50 95 1.848 2.477 2.386 - 3TET C51 96 1.816 2.454 2.522 - 3TET C52 97 1.707 2.517 2.578 - 3TET C53 98 1.631 2.602 2.500 - 3TET O6 99 1.519 2.676 2.541 - 3TET C54 100 1.465 2.651 2.675 - 3TET C55 101 1.667 2.621 2.366 - 3TET C56 102 1.775 2.561 2.310 - 3TET C57 103 1.886 2.358 2.610 - 3TET C58 104 1.923 2.393 2.742 - 3TET C59 105 1.986 2.295 2.824 - 3TET C60 106 1.996 2.167 2.779 - 3TET C61 107 1.972 2.131 2.647 - 3TET C62 108 1.923 2.228 2.566 - 3TET C63 109 2.003 1.995 2.585 - 3TET N3 110 2.108 2.005 2.494 - 3TET C64 111 1.884 1.925 2.528 - 3TET C65 112 2.096 2.435 2.388 - 3TET C66 113 2.216 2.401 2.319 - 3TET H39 114 2.086 2.313 2.016 - 3TET H40 115 1.877 2.370 2.138 - 3TET H41 116 1.689 2.503 2.685 - 3TET H42 117 1.539 2.694 2.744 - 3TET H43 118 1.452 2.545 2.698 - 3TET H44 119 1.370 2.704 2.686 - 3TET H45 120 1.606 2.689 2.308 - 3TET H46 121 1.796 2.590 2.207 - 3TET H47 122 1.922 2.490 2.790 - 3TET H48 123 2.020 2.314 2.926 - 3TET H49 124 2.037 2.082 2.833 - 3TET H50 125 1.924 2.210 2.459 - 3TET H51 126 2.032 1.936 2.672 - 3TET H52 127 2.082 1.995 2.396 - 3TET H53 128 1.845 1.975 2.439 - 3TET H54 129 1.811 1.912 2.608 - 3TET H55 130 1.905 1.821 2.496 - 3TET H56 131 2.100 2.469 2.490 - 3TET H57 132 2.310 2.412 2.373 - 4TET C67 133 2.240 1.977 2.525 - 4TET O7 134 2.262 1.970 2.645 - 4TET C68 135 2.342 1.938 2.422 - 4TET C69 136 2.321 1.974 2.288 - 4TET C70 137 2.409 1.926 2.188 - 4TET C71 138 2.520 1.853 2.221 - 4TET C72 139 2.590 1.796 2.110 - 4TET C73 140 2.732 1.812 2.093 - 4TET C74 141 2.791 1.747 1.981 - 4TET C75 142 2.714 1.661 1.894 - 4TET O8 143 2.787 1.594 1.798 - 4TET C76 144 2.720 1.535 1.687 - 4TET C77 145 2.577 1.647 1.917 - 4TET C78 146 2.522 1.708 2.027 - 4TET C79 147 2.816 1.905 2.175 - 4TET C80 148 2.947 1.863 2.214 - 4TET C81 149 3.027 1.952 2.290 - 4TET C82 150 2.981 2.084 2.314 - 4TET C83 151 2.858 2.130 2.263 - 4TET C84 152 2.777 2.038 2.194 - 4TET C85 153 2.804 2.273 2.276 - 4TET N4 154 2.669 2.282 2.336 - 4TET C86 155 2.790 2.351 2.147 - 4TET C87 156 2.537 1.822 2.358 - 4TET C88 157 2.446 1.858 2.460 - 4TET H58 158 2.235 2.032 2.259 - 4TET H59 159 2.381 1.952 2.087 - 4TET H60 160 2.897 1.754 1.963 - 4TET H61 161 2.791 1.475 1.628 - 4TET H62 162 2.677 1.619 1.632 - 4TET H63 163 2.636 1.471 1.717 - 4TET H64 164 2.519 1.585 1.849 - 4TET H65 165 2.417 1.689 2.053 - 4TET H66 166 2.986 1.763 2.199 - 4TET H67 167 3.120 1.913 2.331 - 4TET H68 168 3.039 2.152 2.374 - 4TET H69 169 2.682 2.075 2.158 - 4TET H70 170 2.866 2.336 2.340 - 4TET H71 171 2.587 2.292 2.277 - 4TET H72 172 2.732 2.291 2.076 - 4TET H73 173 2.889 2.370 2.106 - 4TET H74 174 2.739 2.448 2.150 - 4TET H75 175 2.615 1.753 2.387 - 4TET H76 176 2.458 1.827 2.563 - 5CAP C89 177 2.161 2.621 1.894 - 5CAP O9 178 2.023 2.599 1.900 - 5CAP H77 179 2.193 2.643 1.792 - 5CAP H78 180 2.225 2.541 1.933 - 5CAP H79 181 2.184 2.707 1.958 - 6CAP C90 182 2.555 2.426 2.724 - 6CAP C91 183 2.491 2.302 2.660 - 6CAP C92 184 2.339 2.320 2.675 - 6CAP C93 185 2.523 2.178 2.741 - 6CAP O10 186 2.515 2.293 2.517 - 6CAP C94 187 2.650 2.274 2.474 - 6CAP O11 188 2.751 2.278 2.546 - 6CAP H80 189 2.525 2.432 2.829 - 6CAP H81 190 2.518 2.517 2.674 - 6CAP H82 191 2.664 2.426 2.724 - 6CAP H83 192 2.300 2.330 2.776 - 6CAP H84 193 2.290 2.232 2.629 - 6CAP H85 194 2.300 2.405 2.616 - 6CAP H86 195 2.626 2.186 2.778 - 6CAP H87 196 2.454 2.166 2.824 - 6CAP H88 197 2.509 2.085 2.683 - 4.34964 4.34964 4.34964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200000.0 - 197 - 1TET C1 1 1.030 2.313 1.816 - 1TET O1 2 0.921 2.318 1.757 - 1TET C2 3 1.115 2.197 1.789 - 1TET C3 4 1.255 2.211 1.820 - 1TET C4 5 1.339 2.100 1.805 - 1TET C5 6 1.288 1.975 1.764 - 1TET C6 7 1.379 1.859 1.761 - 1TET C7 8 1.472 1.824 1.863 - 1TET C8 9 1.551 1.709 1.845 - 1TET C9 10 1.536 1.622 1.737 - 1TET O2 11 1.624 1.515 1.740 - 1TET C10 12 1.561 1.387 1.724 - 1TET C11 13 1.445 1.653 1.636 - 1TET C12 14 1.367 1.772 1.652 - 1TET C13 15 1.485 1.889 1.991 - 1TET C14 16 1.375 1.915 2.069 - 1TET C15 17 1.383 1.981 2.191 - 1TET C16 18 1.509 2.039 2.227 - 1TET C17 19 1.627 2.013 2.150 - 1TET C18 20 1.617 1.928 2.032 - 1TET C19 21 1.761 2.063 2.191 - 1TET N1 22 1.831 2.114 2.076 - 1TET C20 23 1.840 1.946 2.247 - 1TET C21 24 1.160 1.972 1.714 - 1TET C22 25 1.071 2.082 1.727 - 1TET H1 26 1.288 2.308 1.853 - 1TET H2 27 1.444 2.107 1.830 - 1TET H3 28 1.625 1.679 1.918 - 1TET H4 29 1.495 1.354 1.804 - 1TET H5 30 1.634 1.304 1.722 - 1TET H6 31 1.497 1.387 1.635 - 1TET H7 32 1.441 1.587 1.550 - 1TET H8 33 1.302 1.791 1.568 - 1TET H9 34 1.276 1.890 2.034 - 1TET H10 35 1.292 1.987 2.249 - 1TET H11 36 1.514 2.090 2.322 - 1TET H12 37 1.709 1.905 1.977 - 1TET H13 38 1.746 2.143 2.264 - 1TET H14 39 1.822 2.066 1.987 - 1TET H15 40 1.784 1.900 2.329 - 1TET H16 41 1.939 1.972 2.287 - 1TET H17 42 1.853 1.869 2.171 - 1TET H18 43 1.122 1.876 1.683 - 1TET H19 44 0.972 2.074 1.685 - 2TET C23 45 1.922 2.217 2.071 - 2TET O3 46 1.930 2.288 2.172 - 2TET C24 47 2.009 2.229 1.960 - 2TET C25 48 2.045 2.358 1.913 - 2TET C26 49 2.124 2.375 1.796 - 2TET C27 50 2.155 2.262 1.718 - 2TET C28 51 2.219 2.297 1.587 - 2TET C29 52 2.342 2.243 1.556 - 2TET C30 53 2.390 2.253 1.421 - 2TET C31 54 2.323 2.340 1.325 - 2TET O4 55 2.391 2.356 1.210 - 2TET C32 56 2.368 2.478 1.138 - 2TET C33 57 2.207 2.400 1.370 - 2TET C34 58 2.153 2.374 1.495 - 2TET C35 59 2.426 2.170 1.649 - 2TET C36 60 2.449 2.034 1.624 - 2TET C37 61 2.518 1.951 1.716 - 2TET C38 62 2.565 2.010 1.834 - 2TET C39 63 2.556 2.145 1.851 - 2TET C40 64 2.488 2.232 1.760 - 2TET C41 65 2.611 2.205 1.985 - 2TET N2 66 2.510 2.284 2.054 - 2TET C42 67 2.739 2.285 1.962 - 2TET C43 68 2.126 2.138 1.760 - 2TET C44 69 2.057 2.121 1.886 - 2TET H20 70 2.014 2.449 1.962 - 2TET H21 71 2.145 2.478 1.768 - 2TET H22 72 2.477 2.197 1.392 - 2TET H23 73 2.379 2.561 1.208 - 2TET H24 74 2.271 2.485 1.089 - 2TET H25 75 2.445 2.486 1.061 - 2TET H26 76 2.150 2.459 1.298 - 2TET H27 77 2.058 2.415 1.526 - 2TET H28 78 2.406 1.979 1.541 - 2TET H29 79 2.531 1.844 1.699 - 2TET H30 80 2.608 1.943 1.908 - 2TET H31 81 2.483 2.338 1.780 - 2TET H32 82 2.636 2.119 2.049 - 2TET H33 83 2.447 2.329 1.988 - 2TET H34 84 2.794 2.299 2.055 - 2TET H35 85 2.712 2.383 1.921 - 2TET H36 86 2.802 2.239 1.885 - 2TET H37 87 2.158 2.055 1.697 - 2TET H38 88 2.040 2.021 1.924 - 3TET C45 89 2.506 2.309 2.187 - 3TET O5 90 2.579 2.253 2.266 - 3TET C46 91 2.421 2.421 2.231 - 3TET C47 92 2.334 2.482 2.141 - 3TET C48 93 2.262 2.591 2.179 - 3TET C49 94 2.258 2.639 2.310 - 3TET C50 95 2.179 2.762 2.349 - 3TET C51 96 2.099 2.771 2.468 - 3TET C52 97 2.024 2.889 2.488 - 3TET C53 98 2.035 2.996 2.402 - 3TET O6 99 1.972 3.118 2.430 - 3TET C54 100 2.005 3.172 2.556 - 3TET C55 101 2.113 2.988 2.282 - 3TET C56 102 2.185 2.873 2.255 - 3TET C57 103 2.085 2.662 2.562 - 3TET C58 104 2.107 2.693 2.699 - 3TET C59 105 2.085 2.591 2.792 - 3TET C60 106 2.030 2.469 2.756 - 3TET C61 107 2.012 2.441 2.621 - 3TET C62 108 2.034 2.536 2.525 - 3TET C63 109 1.965 2.303 2.590 - 3TET N3 110 2.056 2.244 2.496 - 3TET C64 111 1.827 2.298 2.521 - 3TET C65 112 2.335 2.570 2.401 - 3TET C66 113 2.423 2.464 2.365 - 3TET H39 114 2.329 2.446 2.038 - 3TET H40 115 2.191 2.637 2.111 - 3TET H41 116 1.959 2.895 2.575 - 3TET H42 117 1.994 3.280 2.559 - 3TET H43 118 2.102 3.142 2.598 - 3TET H44 119 1.929 3.135 2.626 - 3TET H45 120 2.127 3.072 2.214 - 3TET H46 121 2.244 2.867 2.164 - 3TET H47 122 2.147 2.791 2.719 - 3TET H48 123 2.106 2.613 2.896 - 3TET H49 124 2.007 2.391 2.828 - 3TET H50 125 2.019 2.511 2.421 - 3TET H51 126 1.961 2.245 2.682 - 3TET H52 127 2.060 2.286 2.402 - 3TET H53 128 1.833 2.354 2.428 - 3TET H54 129 1.759 2.344 2.593 - 3TET H55 130 1.790 2.198 2.498 - 3TET H56 131 2.335 2.597 2.506 - 3TET H57 132 2.488 2.410 2.435 - 4TET C67 133 2.118 2.122 2.510 - 4TET O7 134 2.100 2.065 2.622 - 4TET C68 135 2.192 2.047 2.409 - 4TET C69 136 2.225 2.101 2.280 - 4TET C70 137 2.280 2.020 2.183 - 4TET C71 138 2.313 1.885 2.209 - 4TET C72 139 2.380 1.802 2.104 - 4TET C73 140 2.500 1.737 2.121 - 4TET C74 141 2.540 1.651 2.021 - 4TET C75 142 2.470 1.633 1.903 - 4TET O8 143 2.520 1.542 1.811 - 4TET C76 144 2.451 1.508 1.687 - 4TET C77 145 2.350 1.704 1.886 - 4TET C78 146 2.307 1.787 1.985 - 4TET C79 147 2.592 1.758 2.234 - 4TET C80 148 2.641 1.641 2.296 - 4TET C81 149 2.733 1.649 2.398 - 4TET C82 150 2.777 1.769 2.446 - 4TET C83 151 2.736 1.887 2.395 - 4TET C84 152 2.632 1.884 2.297 - 4TET C85 153 2.804 2.017 2.444 - 4TET N4 154 2.698 2.110 2.499 - 4TET C86 155 2.880 2.076 2.324 - 4TET C87 156 2.289 1.833 2.332 - 4TET C88 157 2.224 1.907 2.427 - 4TET H58 158 2.199 2.204 2.261 - 4TET H59 159 2.304 2.066 2.087 - 4TET H60 160 2.631 1.592 2.023 - 4TET H61 161 2.419 1.600 1.637 - 4TET H62 162 2.359 1.451 1.699 - 4TET H63 163 2.521 1.455 1.622 - 4TET H64 164 2.282 1.690 1.802 - 4TET H65 165 2.218 1.848 1.980 - 4TET H66 166 2.606 1.543 2.269 - 4TET H67 167 2.773 1.560 2.447 - 4TET H68 168 2.833 1.770 2.538 - 4TET H69 169 2.597 1.980 2.261 - 4TET H70 170 2.877 1.988 2.521 - 4TET H71 171 2.644 2.162 2.430 - 4TET H72 172 2.931 2.165 2.362 - 4TET H73 173 2.808 2.110 2.249 - 4TET H74 174 2.947 2.000 2.282 - 4TET H75 175 2.323 1.731 2.354 - 4TET H76 176 2.204 1.859 2.523 - 5CAP C89 177 0.966 2.502 1.952 - 5CAP O9 178 1.065 2.400 1.911 - 5CAP H77 179 0.998 2.550 2.044 - 5CAP H78 180 0.866 2.463 1.962 - 5CAP H79 181 0.961 2.587 1.883 - 6CAP C90 182 2.536 2.268 2.883 - 6CAP C91 183 2.473 2.242 2.746 - 6CAP C92 184 2.374 2.358 2.708 - 6CAP C93 185 2.395 2.115 2.758 - 6CAP O10 186 2.569 2.239 2.643 - 6CAP C94 187 2.657 2.131 2.625 - 6CAP O11 188 2.707 2.063 2.718 - 6CAP H80 189 2.620 2.200 2.898 - 6CAP H81 190 2.460 2.267 2.962 - 6CAP H82 191 2.583 2.367 2.883 - 6CAP H83 192 2.423 2.455 2.701 - 6CAP H84 193 2.302 2.350 2.790 - 6CAP H85 194 2.322 2.331 2.616 - 6CAP H86 195 2.294 2.130 2.798 - 6CAP H87 196 2.381 2.086 2.653 - 6CAP H88 197 2.447 2.030 2.803 - 4.36191 4.36191 4.36191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206000.0 - 197 - 1TET C1 1 1.959 2.372 1.705 - 1TET O1 2 2.049 2.410 1.785 - 1TET C2 3 1.818 2.376 1.753 - 1TET C3 4 1.713 2.317 1.677 - 1TET C4 5 1.585 2.326 1.717 - 1TET C5 6 1.546 2.398 1.831 - 1TET C6 7 1.401 2.400 1.859 - 1TET C7 8 1.344 2.377 1.989 - 1TET C8 9 1.204 2.386 2.000 - 1TET C9 10 1.123 2.430 1.899 - 1TET O2 11 0.992 2.446 1.926 - 1TET C10 12 0.915 2.521 1.833 - 1TET C11 13 1.178 2.469 1.779 - 1TET C12 14 1.312 2.453 1.762 - 1TET C13 15 1.421 2.336 2.108 - 1TET C14 16 1.381 2.401 2.229 - 1TET C15 17 1.434 2.357 2.351 - 1TET C16 18 1.536 2.266 2.354 - 1TET C17 19 1.585 2.200 2.237 - 1TET C18 20 1.527 2.234 2.115 - 1TET C19 21 1.680 2.087 2.251 - 1TET N1 22 1.766 2.079 2.139 - 1TET C20 23 1.597 1.967 2.282 - 1TET C21 24 1.645 2.454 1.910 - 1TET C22 25 1.781 2.445 1.874 - 1TET H1 26 1.734 2.255 1.589 - 1TET H2 27 1.509 2.274 1.658 - 1TET H3 28 1.156 2.370 2.095 - 1TET H4 29 0.900 2.475 1.736 - 1TET H5 30 0.956 2.622 1.830 - 1TET H6 31 0.813 2.541 1.868 - 1TET H7 32 1.120 2.499 1.692 - 1TET H8 33 1.352 2.471 1.662 - 1TET H9 34 1.301 2.473 2.229 - 1TET H10 35 1.404 2.394 2.448 - 1TET H11 36 1.578 2.237 2.450 - 1TET H12 37 1.559 2.177 2.028 - 1TET H13 38 1.736 2.112 2.341 - 1TET H14 39 1.722 2.080 2.047 - 1TET H15 40 1.532 1.943 2.197 - 1TET H16 41 1.529 1.987 2.366 - 1TET H17 42 1.651 1.876 2.308 - 1TET H18 43 1.625 2.504 2.004 - 1TET H19 44 1.859 2.489 1.935 - 2TET C23 45 1.902 2.040 2.145 - 2TET O3 46 1.952 2.007 2.253 - 2TET C24 47 1.972 2.024 2.011 - 2TET C25 48 1.906 2.059 1.893 - 2TET C26 49 1.966 2.038 1.774 - 2TET C27 50 2.094 1.980 1.756 - 2TET C28 51 2.149 1.957 1.621 - 2TET C29 52 2.283 1.975 1.585 - 2TET C30 53 2.317 1.934 1.454 - 2TET C31 54 2.226 1.873 1.367 - 2TET O4 55 2.273 1.824 1.243 - 2TET C32 56 2.182 1.780 1.137 - 2TET C33 57 2.093 1.861 1.405 - 2TET C34 58 2.057 1.909 1.528 - 2TET C35 59 2.384 2.041 1.671 - 2TET C36 60 2.502 1.974 1.706 - 2TET C37 61 2.598 2.025 1.789 - 2TET C38 62 2.573 2.143 1.851 - 2TET C39 63 2.453 2.208 1.826 - 2TET C40 64 2.358 2.162 1.737 - 2TET C41 65 2.421 2.339 1.900 - 2TET N2 66 2.296 2.315 1.979 - 2TET C42 67 2.403 2.458 1.803 - 2TET C43 68 2.159 1.943 1.874 - 2TET C44 69 2.099 1.967 2.001 - 2TET H20 70 1.807 2.101 1.886 - 2TET H21 71 1.917 2.076 1.684 - 2TET H22 72 2.423 1.942 1.429 - 2TET H23 73 2.245 1.743 1.056 - 2TET H24 74 2.115 1.856 1.095 - 2TET H25 75 2.119 1.699 1.173 - 2TET H26 76 2.012 1.815 1.349 - 2TET H27 77 1.957 1.893 1.566 - 2TET H28 78 2.525 1.872 1.673 - 2TET H29 79 2.693 1.980 1.815 - 2TET H30 80 2.646 2.180 1.923 - 2TET H31 81 2.260 2.200 1.712 - 2TET H32 82 2.503 2.369 1.967 - 2TET H33 83 2.202 2.328 1.942 - 2TET H34 84 2.323 2.455 1.729 - 2TET H35 85 2.494 2.466 1.742 - 2TET H36 86 2.390 2.549 1.862 - 2TET H37 87 2.250 1.886 1.863 - 2TET H38 88 2.150 1.936 2.092 - 3TET C45 89 2.294 2.292 2.113 - 3TET O5 90 2.401 2.264 2.171 - 3TET C46 91 2.173 2.319 2.188 - 3TET C47 92 2.046 2.335 2.127 - 3TET C48 93 1.937 2.362 2.214 - 3TET C49 94 1.951 2.382 2.353 - 3TET C50 95 1.832 2.435 2.429 - 3TET C51 96 1.800 2.393 2.564 - 3TET C52 97 1.696 2.467 2.632 - 3TET C53 98 1.616 2.567 2.562 - 3TET O6 99 1.522 2.636 2.641 - 3TET C54 100 1.436 2.720 2.568 - 3TET C55 101 1.651 2.598 2.430 - 3TET C56 102 1.749 2.530 2.363 - 3TET C57 103 1.875 2.298 2.645 - 3TET C58 104 1.920 2.331 2.772 - 3TET C59 105 2.005 2.248 2.843 - 3TET C60 106 2.038 2.127 2.792 - 3TET C61 107 1.979 2.082 2.671 - 3TET C62 108 1.906 2.175 2.597 - 3TET C63 109 2.022 1.951 2.617 - 3TET N3 110 2.127 1.957 2.511 - 3TET C64 111 1.899 1.873 2.561 - 3TET C65 112 2.077 2.367 2.409 - 3TET C66 113 2.189 2.334 2.330 - 3TET H39 114 2.034 2.334 2.020 - 3TET H40 115 1.835 2.369 2.177 - 3TET H41 116 1.684 2.459 2.739 - 3TET H42 117 1.488 2.812 2.540 - 3TET H43 118 1.350 2.750 2.629 - 3TET H44 119 1.399 2.666 2.481 - 3TET H45 120 1.599 2.669 2.367 - 3TET H46 121 1.776 2.567 2.265 - 3TET H47 122 1.909 2.433 2.811 - 3TET H48 123 2.043 2.277 2.940 - 3TET H49 124 2.112 2.060 2.837 - 3TET H50 125 1.863 2.143 2.502 - 3TET H51 126 2.059 1.885 2.696 - 3TET H52 127 2.102 1.992 2.418 - 3TET H53 128 1.824 1.847 2.636 - 3TET H54 129 1.941 1.785 2.512 - 3TET H55 130 1.838 1.929 2.489 - 3TET H56 131 2.090 2.374 2.516 - 3TET H57 132 2.288 2.330 2.375 - 4TET C67 133 2.254 1.916 2.534 - 4TET O7 134 2.285 1.883 2.644 - 4TET C68 135 2.351 1.899 2.421 - 4TET C69 136 2.321 1.946 2.294 - 4TET C70 137 2.407 1.920 2.181 - 4TET C71 138 2.523 1.849 2.201 - 4TET C72 139 2.604 1.803 2.083 - 4TET C73 140 2.746 1.829 2.059 - 4TET C74 141 2.815 1.766 1.950 - 4TET C75 142 2.746 1.684 1.863 - 4TET O8 143 2.808 1.633 1.756 - 4TET C76 144 2.939 1.671 1.702 - 4TET C77 145 2.607 1.656 1.884 - 4TET C78 146 2.538 1.723 1.984 - 4TET C79 147 2.824 1.926 2.138 - 4TET C80 148 2.948 1.893 2.188 - 4TET C81 149 3.014 1.984 2.268 - 4TET C82 150 2.965 2.107 2.312 - 4TET C83 151 2.840 2.138 2.263 - 4TET C84 152 2.768 2.054 2.176 - 4TET C85 153 2.784 2.276 2.296 - 4TET N4 154 2.655 2.258 2.357 - 4TET C86 155 2.758 2.357 2.166 - 4TET C87 156 2.556 1.816 2.333 - 4TET C88 157 2.471 1.838 2.444 - 4TET H58 158 2.240 2.016 2.276 - 4TET H59 159 2.383 1.956 2.082 - 4TET H60 160 2.920 1.790 1.937 - 4TET H61 161 2.924 1.768 1.654 - 4TET H62 162 2.973 1.600 1.626 - 4TET H63 163 3.022 1.678 1.773 - 4TET H64 164 2.559 1.589 1.813 - 4TET H65 165 2.434 1.701 2.006 - 4TET H66 166 2.988 1.796 2.159 - 4TET H67 167 3.110 1.954 2.310 - 4TET H68 168 3.017 2.169 2.385 - 4TET H69 169 2.676 2.094 2.132 - 4TET H70 170 2.853 2.330 2.362 - 4TET H71 171 2.575 2.237 2.298 - 4TET H72 172 2.859 2.379 2.126 - 4TET H73 173 2.712 2.453 2.191 - 4TET H74 174 2.703 2.298 2.092 - 4TET H75 175 2.646 1.759 2.356 - 4TET H76 176 2.493 1.802 2.543 - 5CAP C89 177 2.106 2.316 1.523 - 5CAP O9 178 1.979 2.307 1.585 - 5CAP H77 179 2.174 2.394 1.559 - 5CAP H78 180 2.090 2.332 1.415 - 5CAP H79 181 2.160 2.222 1.533 - 6CAP C90 182 2.318 2.296 2.678 - 6CAP C91 183 2.474 2.289 2.669 - 6CAP C92 184 2.519 2.172 2.758 - 6CAP C93 185 2.524 2.421 2.733 - 6CAP O10 186 2.505 2.261 2.530 - 6CAP C94 187 2.633 2.265 2.491 - 6CAP O11 188 2.735 2.264 2.562 - 6CAP H80 189 2.279 2.317 2.778 - 6CAP H81 190 2.287 2.197 2.643 - 6CAP H82 191 2.271 2.373 2.616 - 6CAP H83 192 2.629 2.169 2.762 - 6CAP H84 193 2.488 2.082 2.705 - 6CAP H85 194 2.470 2.170 2.856 - 6CAP H86 195 2.631 2.413 2.752 - 6CAP H87 196 2.515 2.503 2.660 - 6CAP H88 197 2.467 2.449 2.821 - 4.35501 4.35501 4.35501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208000.0 - 197 - 1TET C1 1 1.959 2.416 1.759 - 1TET O1 2 2.038 2.446 1.849 - 1TET C2 3 1.816 2.409 1.792 - 1TET C3 4 1.725 2.332 1.713 - 1TET C4 5 1.591 2.313 1.748 - 1TET C5 6 1.549 2.370 1.869 - 1TET C6 7 1.404 2.353 1.904 - 1TET C7 8 1.363 2.314 2.035 - 1TET C8 9 1.222 2.300 2.048 - 1TET C9 10 1.128 2.337 1.949 - 1TET O2 11 0.997 2.324 1.979 - 1TET C10 12 0.903 2.399 1.899 - 1TET C11 13 1.173 2.381 1.825 - 1TET C12 14 1.311 2.380 1.803 - 1TET C13 15 1.450 2.285 2.143 - 1TET C14 16 1.439 2.349 2.267 - 1TET C15 17 1.513 2.314 2.379 - 1TET C16 18 1.605 2.213 2.365 - 1TET C17 19 1.622 2.140 2.247 - 1TET C18 20 1.543 2.179 2.134 - 1TET C19 21 1.725 2.026 2.242 - 1TET N1 22 1.787 2.009 2.108 - 1TET C20 23 1.653 1.902 2.276 - 1TET C21 24 1.632 2.445 1.948 - 1TET C22 25 1.769 2.458 1.914 - 1TET H1 26 1.753 2.283 1.620 - 1TET H2 27 1.529 2.252 1.683 - 1TET H3 28 1.184 2.256 2.139 - 1TET H4 29 0.891 2.344 1.805 - 1TET H5 30 0.941 2.500 1.890 - 1TET H6 31 0.806 2.397 1.950 - 1TET H7 32 1.108 2.415 1.746 - 1TET H8 33 1.356 2.402 1.707 - 1TET H9 34 1.367 2.430 2.277 - 1TET H10 35 1.508 2.361 2.476 - 1TET H11 36 1.658 2.180 2.453 - 1TET H12 37 1.545 2.110 2.050 - 1TET H13 38 1.806 2.041 2.314 - 1TET H14 39 1.735 2.046 2.029 - 1TET H15 40 1.614 1.910 2.378 - 1TET H16 41 1.721 1.817 2.263 - 1TET H17 42 1.567 1.888 2.210 - 1TET H18 43 1.597 2.488 2.042 - 1TET H19 44 1.835 2.515 1.978 - 2TET C23 45 1.924 1.977 2.100 - 2TET O3 46 1.988 1.949 2.202 - 2TET C24 47 1.985 1.981 1.967 - 2TET C25 48 1.934 2.050 1.864 - 2TET C26 49 1.979 2.051 1.733 - 2TET C27 50 2.085 1.967 1.701 - 2TET C28 51 2.130 1.970 1.558 - 2TET C29 52 2.265 1.986 1.521 - 2TET C30 53 2.299 1.991 1.386 - 2TET C31 54 2.202 1.970 1.292 - 2TET O4 55 2.252 1.970 1.167 - 2TET C32 56 2.179 1.903 1.065 - 2TET C33 57 2.068 1.952 1.317 - 2TET C34 58 2.037 1.952 1.458 - 2TET C35 59 2.375 2.018 1.614 - 2TET C36 60 2.490 1.945 1.602 - 2TET C37 61 2.600 1.969 1.688 - 2TET C38 62 2.593 2.070 1.783 - 2TET C39 63 2.477 2.140 1.800 - 2TET C40 64 2.369 2.120 1.709 - 2TET C41 65 2.471 2.250 1.908 - 2TET N2 66 2.348 2.249 1.979 - 2TET C42 67 2.495 2.384 1.843 - 2TET C43 68 2.145 1.892 1.801 - 2TET C44 69 2.098 1.906 1.937 - 2TET H20 70 1.849 2.114 1.886 - 2TET H21 71 1.923 2.102 1.656 - 2TET H22 72 2.399 2.008 1.347 - 2TET H23 73 2.108 1.974 1.024 - 2TET H24 74 2.129 1.811 1.096 - 2TET H25 75 2.246 1.870 0.985 - 2TET H26 76 1.998 1.945 1.235 - 2TET H27 77 1.932 1.935 1.483 - 2TET H28 78 2.501 1.862 1.532 - 2TET H29 79 2.698 1.929 1.669 - 2TET H30 80 2.686 2.091 1.835 - 2TET H31 81 2.274 2.171 1.723 - 2TET H32 82 2.554 2.232 1.977 - 2TET H33 83 2.263 2.279 1.929 - 2TET H34 84 2.591 2.393 1.792 - 2TET H35 85 2.501 2.457 1.925 - 2TET H36 86 2.424 2.414 1.764 - 2TET H37 87 2.232 1.832 1.777 - 2TET H38 88 2.154 1.854 2.015 - 3TET C45 89 2.346 2.281 2.118 - 3TET O5 90 2.457 2.277 2.180 - 3TET C46 91 2.225 2.309 2.192 - 3TET C47 92 2.103 2.289 2.133 - 3TET C48 93 1.982 2.334 2.201 - 3TET C49 94 1.984 2.392 2.328 - 3TET C50 95 1.863 2.461 2.388 - 3TET C51 96 1.832 2.453 2.526 - 3TET C52 97 1.728 2.536 2.577 - 3TET C53 98 1.657 2.621 2.490 - 3TET O6 99 1.550 2.681 2.547 - 3TET C54 100 1.459 2.758 2.462 - 3TET C55 101 1.694 2.630 2.355 - 3TET C56 102 1.788 2.546 2.303 - 3TET C57 103 1.890 2.363 2.620 - 3TET C58 104 1.912 2.409 2.752 - 3TET C59 105 1.959 2.318 2.845 - 3TET C60 106 1.994 2.188 2.810 - 3TET C61 107 1.963 2.143 2.681 - 3TET C62 108 1.915 2.232 2.589 - 3TET C63 109 1.993 2.006 2.641 - 3TET N3 110 2.089 1.997 2.528 - 3TET C64 111 1.866 1.930 2.604 - 3TET C65 112 2.111 2.413 2.384 - 3TET C66 113 2.236 2.374 2.316 - 3TET H39 114 2.097 2.241 2.037 - 3TET H40 115 1.884 2.311 2.160 - 3TET H41 116 1.692 2.536 2.680 - 3TET H42 117 1.377 2.799 2.523 - 3TET H43 118 1.408 2.697 2.386 - 3TET H44 119 1.521 2.835 2.417 - 3TET H45 120 1.645 2.695 2.284 - 3TET H46 121 1.808 2.548 2.197 - 3TET H47 122 1.893 2.512 2.778 - 3TET H48 123 1.970 2.346 2.948 - 3TET H49 124 2.045 2.114 2.871 - 3TET H50 125 1.888 2.198 2.490 - 3TET H51 126 2.033 1.948 2.725 - 3TET H52 127 2.057 2.006 2.431 - 3TET H53 128 1.817 1.974 2.517 - 3TET H54 129 1.802 1.941 2.692 - 3TET H55 130 1.883 1.825 2.580 - 3TET H56 131 2.117 2.480 2.470 - 3TET H57 132 2.333 2.402 2.353 - 4TET C67 133 2.219 1.949 2.544 - 4TET O7 134 2.260 1.906 2.656 - 4TET C68 135 2.313 1.939 2.435 - 4TET C69 136 2.285 1.986 2.307 - 4TET C70 137 2.372 1.956 2.204 - 4TET C71 138 2.495 1.889 2.225 - 4TET C72 139 2.573 1.847 2.102 - 4TET C73 140 2.713 1.867 2.091 - 4TET C74 141 2.774 1.800 1.976 - 4TET C75 142 2.701 1.719 1.886 - 4TET O8 143 2.761 1.673 1.772 - 4TET C76 144 2.729 1.546 1.720 - 4TET C77 145 2.565 1.704 1.902 - 4TET C78 146 2.504 1.767 2.012 - 4TET C79 147 2.791 1.948 2.180 - 4TET C80 148 2.896 1.897 2.256 - 4TET C81 149 2.970 1.977 2.352 - 4TET C82 150 2.938 2.109 2.368 - 4TET C83 151 2.828 2.164 2.287 - 4TET C84 152 2.756 2.081 2.200 - 4TET C85 153 2.791 2.305 2.323 - 4TET N4 154 2.661 2.304 2.387 - 4TET C86 155 2.803 2.388 2.197 - 4TET C87 156 2.533 1.856 2.354 - 4TET C88 157 2.443 1.880 2.459 - 4TET H58 158 2.189 2.033 2.286 - 4TET H59 159 2.339 1.983 2.104 - 4TET H60 160 2.879 1.818 1.955 - 4TET H61 161 2.696 1.484 1.804 - 4TET H62 162 2.810 1.503 1.660 - 4TET H63 163 2.648 1.554 1.648 - 4TET H64 164 2.504 1.648 1.832 - 4TET H65 165 2.397 1.752 2.029 - 4TET H66 166 2.915 1.789 2.250 - 4TET H67 167 3.058 1.940 2.402 - 4TET H68 168 2.996 2.177 2.429 - 4TET H69 169 2.665 2.123 2.156 - 4TET H70 170 2.860 2.350 2.396 - 4TET H71 171 2.583 2.267 2.330 - 4TET H72 172 2.890 2.365 2.134 - 4TET H73 173 2.805 2.495 2.216 - 4TET H74 174 2.717 2.372 2.130 - 4TET H75 175 2.631 1.811 2.368 - 4TET H76 176 2.474 1.844 2.557 - 5CAP C89 177 2.132 2.419 1.592 - 5CAP O9 178 1.999 2.382 1.633 - 5CAP H77 179 2.144 2.527 1.596 - 5CAP H78 180 2.141 2.380 1.489 - 5CAP H79 181 2.202 2.367 1.658 - 6CAP C90 182 2.310 2.306 2.668 - 6CAP C91 183 2.458 2.282 2.687 - 6CAP C92 184 2.483 2.146 2.751 - 6CAP C93 185 2.509 2.397 2.775 - 6CAP O10 186 2.513 2.284 2.555 - 6CAP C94 187 2.642 2.276 2.519 - 6CAP O11 188 2.738 2.250 2.590 - 6CAP H80 189 2.272 2.237 2.592 - 6CAP H81 190 2.297 2.408 2.632 - 6CAP H82 191 2.255 2.291 2.760 - 6CAP H83 192 2.418 2.137 2.838 - 6CAP H84 193 2.587 2.146 2.785 - 6CAP H85 194 2.471 2.060 2.686 - 6CAP H86 195 2.503 2.486 2.713 - 6CAP H87 196 2.443 2.409 2.861 - 6CAP H88 197 2.615 2.381 2.800 - 4.36816 4.36816 4.36816 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210000.0 - 197 - 1TET C1 1 1.757 2.068 1.573 - 1TET O1 2 1.801 2.163 1.508 - 1TET C2 3 1.640 2.097 1.658 - 1TET C3 4 1.575 1.994 1.720 - 1TET C4 5 1.463 2.008 1.800 - 1TET C5 6 1.409 2.140 1.814 - 1TET C6 7 1.287 2.159 1.889 - 1TET C7 8 1.274 2.246 1.997 - 1TET C8 9 1.149 2.260 2.058 - 1TET C9 10 1.032 2.191 2.010 - 1TET O2 11 0.922 2.202 2.091 - 1TET C10 12 0.795 2.140 2.062 - 1TET C11 13 1.042 2.116 1.893 - 1TET C12 14 1.172 2.094 1.845 - 1TET C13 15 1.389 2.303 2.060 - 1TET C14 16 1.381 2.434 2.113 - 1TET C15 17 1.473 2.474 2.212 - 1TET C16 18 1.583 2.393 2.245 - 1TET C17 19 1.595 2.267 2.181 - 1TET C18 20 1.494 2.220 2.096 - 1TET C19 21 1.716 2.176 2.207 - 1TET N1 22 1.797 2.180 2.080 - 1TET C20 23 1.679 2.034 2.235 - 1TET C21 24 1.478 2.253 1.753 - 1TET C22 25 1.590 2.228 1.674 - 1TET H1 26 1.615 1.893 1.713 - 1TET H2 27 1.404 1.923 1.834 - 1TET H3 28 1.140 2.329 2.141 - 1TET H4 29 0.731 2.146 2.150 - 1TET H5 30 0.811 2.034 2.040 - 1TET H6 31 0.744 2.193 1.981 - 1TET H7 32 0.952 2.062 1.869 - 1TET H8 33 1.183 2.032 1.756 - 1TET H9 34 1.305 2.509 2.093 - 1TET H10 35 1.473 2.575 2.253 - 1TET H11 36 1.663 2.426 2.310 - 1TET H12 37 1.497 2.117 2.060 - 1TET H13 38 1.775 2.215 2.290 - 1TET H14 39 1.749 2.216 1.999 - 1TET H15 40 1.598 2.030 2.309 - 1TET H16 41 1.770 1.985 2.272 - 1TET H17 42 1.636 1.984 2.147 - 1TET H18 43 1.421 2.345 1.751 - 1TET H19 44 1.632 2.310 1.617 - 2TET C23 45 1.933 2.144 2.074 - 2TET O3 46 1.986 2.094 2.167 - 2TET C24 47 2.015 2.161 1.948 - 2TET C25 48 1.982 2.261 1.854 - 2TET C26 49 2.048 2.265 1.728 - 2TET C27 50 2.144 2.168 1.697 - 2TET C28 51 2.209 2.176 1.564 - 2TET C29 52 2.350 2.158 1.544 - 2TET C30 53 2.401 2.157 1.413 - 2TET C31 54 2.320 2.180 1.302 - 2TET O4 55 2.374 2.163 1.175 - 2TET C32 56 2.288 2.169 1.059 - 2TET C33 57 2.179 2.190 1.324 - 2TET C34 58 2.130 2.194 1.451 - 2TET C35 59 2.445 2.131 1.654 - 2TET C36 60 2.518 2.013 1.647 - 2TET C37 61 2.620 1.982 1.748 - 2TET C38 62 2.636 2.075 1.853 - 2TET C39 63 2.557 2.191 1.859 - 2TET C40 64 2.465 2.223 1.755 - 2TET C41 65 2.581 2.290 1.972 - 2TET N2 66 2.456 2.314 2.047 - 2TET C42 67 2.651 2.421 1.915 - 2TET C43 68 2.171 2.071 1.790 - 2TET C44 69 2.103 2.064 1.911 - 2TET H20 70 1.908 2.341 1.858 - 2TET H21 71 2.019 2.344 1.661 - 2TET H22 72 2.505 2.154 1.383 - 2TET H23 73 2.207 2.096 1.072 - 2TET H24 74 2.349 2.154 0.969 - 2TET H25 75 2.244 2.267 1.044 - 2TET H26 76 2.105 2.193 1.245 - 2TET H27 77 2.025 2.213 1.471 - 2TET H28 78 2.502 1.939 1.569 - 2TET H29 79 2.678 1.891 1.741 - 2TET H30 80 2.704 2.053 1.936 - 2TET H31 81 2.414 2.318 1.760 - 2TET H32 82 2.657 2.249 2.039 - 2TET H33 83 2.364 2.310 2.002 - 2TET H34 84 2.571 2.483 1.873 - 2TET H35 85 2.725 2.402 1.836 - 2TET H36 86 2.695 2.485 1.992 - 2TET H37 87 2.247 1.998 1.766 - 2TET H38 88 2.128 1.978 1.974 - 3TET C45 89 2.447 2.356 2.180 - 3TET O5 90 2.550 2.350 2.256 - 3TET C46 91 2.320 2.406 2.235 - 3TET C47 92 2.205 2.403 2.160 - 3TET C48 93 2.080 2.442 2.209 - 3TET C49 94 2.069 2.505 2.330 - 3TET C50 95 1.944 2.571 2.377 - 3TET C51 96 1.877 2.546 2.502 - 3TET C52 97 1.757 2.615 2.535 - 3TET C53 98 1.708 2.705 2.452 - 3TET O6 99 1.590 2.782 2.465 - 3TET C54 100 1.516 2.798 2.587 - 3TET C55 101 1.772 2.730 2.328 - 3TET C56 102 1.887 2.657 2.286 - 3TET C57 103 1.929 2.455 2.603 - 3TET C58 104 1.941 2.504 2.734 - 3TET C59 105 1.992 2.416 2.830 - 3TET C60 106 2.023 2.284 2.796 - 3TET C61 107 2.010 2.238 2.666 - 3TET C62 108 1.963 2.325 2.567 - 3TET C63 109 2.029 2.086 2.638 - 3TET N3 110 2.124 2.066 2.533 - 3TET C64 111 1.892 2.031 2.590 - 3TET C65 112 2.187 2.516 2.408 - 3TET C66 113 2.309 2.458 2.364 - 3TET H39 114 2.207 2.361 2.060 - 3TET H40 115 1.991 2.427 2.147 - 3TET H41 116 1.703 2.595 2.627 - 3TET H42 117 1.500 2.711 2.651 - 3TET H43 118 1.424 2.856 2.573 - 3TET H44 119 1.576 2.871 2.643 - 3TET H45 120 1.735 2.812 2.265 - 3TET H46 121 1.918 2.667 2.182 - 3TET H47 122 1.915 2.605 2.764 - 3TET H48 123 2.015 2.439 2.932 - 3TET H49 124 2.050 2.214 2.875 - 3TET H50 125 1.948 2.291 2.466 - 3TET H51 126 2.060 2.041 2.733 - 3TET H52 127 2.103 2.103 2.440 - 3TET H53 128 1.885 1.921 2.586 - 3TET H54 129 1.864 2.060 2.488 - 3TET H55 130 1.814 2.072 2.655 - 3TET H56 131 2.181 2.549 2.511 - 3TET H57 132 2.394 2.456 2.432 - 4TET C67 133 2.210 1.960 2.534 - 4TET O7 134 2.220 1.899 2.635 - 4TET C68 135 2.305 1.926 2.422 - 4TET C69 136 2.304 2.008 2.302 - 4TET C70 137 2.380 1.963 2.192 - 4TET C71 138 2.470 1.861 2.199 - 4TET C72 139 2.532 1.802 2.081 - 4TET C73 140 2.670 1.772 2.085 - 4TET C74 141 2.720 1.690 1.983 - 4TET C75 142 2.641 1.641 1.875 - 4TET O8 143 2.695 1.557 1.784 - 4TET C76 144 2.609 1.541 1.661 - 4TET C77 145 2.505 1.679 1.879 - 4TET C78 146 2.454 1.761 1.976 - 4TET C79 147 2.760 1.822 2.188 - 4TET C80 148 2.868 1.741 2.233 - 4TET C81 149 2.951 1.782 2.337 - 4TET C82 150 2.935 1.905 2.395 - 4TET C83 151 2.826 1.986 2.356 - 4TET C84 152 2.747 1.951 2.247 - 4TET C85 153 2.814 2.123 2.411 - 4TET N4 154 2.679 2.168 2.442 - 4TET C86 155 2.881 2.216 2.312 - 4TET C87 156 2.474 1.784 2.324 - 4TET C88 157 2.393 1.819 2.432 - 4TET H58 158 2.237 2.092 2.286 - 4TET H59 159 2.381 2.020 2.100 - 4TET H60 160 2.826 1.670 1.972 - 4TET H61 161 2.669 1.498 1.580 - 4TET H62 162 2.581 1.637 1.617 - 4TET H63 163 2.527 1.472 1.676 - 4TET H64 164 2.435 1.638 1.807 - 4TET H65 165 2.347 1.778 1.978 - 4TET H66 166 2.896 1.641 2.199 - 4TET H67 167 3.029 1.722 2.383 - 4TET H68 168 3.010 1.933 2.468 - 4TET H69 169 2.671 2.019 2.208 - 4TET H70 170 2.877 2.127 2.500 - 4TET H71 171 2.635 2.234 2.377 - 4TET H72 172 2.915 2.311 2.354 - 4TET H73 173 2.810 2.238 2.232 - 4TET H74 174 2.970 2.169 2.270 - 4TET H75 175 2.537 1.695 2.319 - 4TET H76 176 2.405 1.767 2.526 - 5CAP C89 177 1.913 1.917 1.486 - 5CAP O9 178 1.799 1.940 1.563 - 5CAP H77 179 1.996 1.980 1.519 - 5CAP H78 180 1.894 1.929 1.378 - 5CAP H79 181 1.942 1.814 1.503 - 6CAP C90 182 2.561 2.363 2.798 - 6CAP C91 183 2.460 2.279 2.715 - 6CAP C92 184 2.338 2.373 2.686 - 6CAP C93 185 2.419 2.161 2.801 - 6CAP O10 186 2.512 2.248 2.582 - 6CAP C94 187 2.627 2.172 2.570 - 6CAP O11 188 2.680 2.102 2.656 - 6CAP H80 189 2.508 2.391 2.890 - 6CAP H81 190 2.594 2.451 2.740 - 6CAP H82 191 2.645 2.296 2.820 - 6CAP H83 192 2.269 2.330 2.614 - 6CAP H84 193 2.371 2.473 2.656 - 6CAP H85 194 2.271 2.388 2.773 - 6CAP H86 195 2.500 2.088 2.812 - 6CAP H87 196 2.383 2.192 2.899 - 6CAP H88 197 2.329 2.113 2.759 - 4.36626 4.36626 4.36626 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212000.0 - 197 - 1TET C1 1 1.977 2.494 1.732 - 1TET O1 2 2.068 2.413 1.755 - 1TET C2 3 1.837 2.452 1.759 - 1TET C3 4 1.778 2.351 1.676 - 1TET C4 5 1.650 2.315 1.704 - 1TET C5 6 1.574 2.368 1.809 - 1TET C6 7 1.433 2.336 1.814 - 1TET C7 8 1.356 2.317 1.932 - 1TET C8 9 1.218 2.290 1.919 - 1TET C9 10 1.155 2.281 1.795 - 1TET O2 11 1.022 2.247 1.775 - 1TET C10 12 0.957 2.145 1.855 - 1TET C11 13 1.229 2.308 1.686 - 1TET C12 14 1.365 2.330 1.696 - 1TET C13 15 1.415 2.323 2.064 - 1TET C14 16 1.395 2.437 2.144 - 1TET C15 17 1.458 2.440 2.272 - 1TET C16 18 1.548 2.341 2.312 - 1TET C17 19 1.576 2.233 2.226 - 1TET C18 20 1.507 2.229 2.108 - 1TET C19 21 1.665 2.129 2.268 - 1TET N1 22 1.747 2.104 2.155 - 1TET C20 23 1.600 1.999 2.309 - 1TET C21 24 1.631 2.471 1.879 - 1TET C22 25 1.762 2.513 1.860 - 1TET H1 26 1.826 2.308 1.588 - 1TET H2 27 1.612 2.237 1.639 - 1TET H3 28 1.165 2.281 2.013 - 1TET H4 29 1.015 2.057 1.883 - 1TET H5 30 0.872 2.106 1.797 - 1TET H6 31 0.929 2.188 1.952 - 1TET H7 32 1.182 2.304 1.588 - 1TET H8 33 1.424 2.352 1.609 - 1TET H9 34 1.318 2.508 2.116 - 1TET H10 35 1.431 2.514 2.346 - 1TET H11 36 1.593 2.344 2.411 - 1TET H12 37 1.526 2.140 2.047 - 1TET H13 38 1.725 2.167 2.351 - 1TET H14 39 1.712 2.139 2.064 - 1TET H15 40 1.547 1.962 2.221 - 1TET H16 41 1.537 2.018 2.397 - 1TET H17 42 1.671 1.921 2.333 - 1TET H18 43 1.576 2.527 1.952 - 1TET H19 44 1.804 2.590 1.925 - 2TET C23 45 1.880 2.060 2.152 - 2TET O3 46 1.929 2.032 2.260 - 2TET C24 47 1.948 2.040 2.018 - 2TET C25 48 1.904 2.106 1.901 - 2TET C26 49 1.966 2.084 1.782 - 2TET C27 50 2.074 1.995 1.772 - 2TET C28 51 2.123 1.957 1.642 - 2TET C29 52 2.262 1.957 1.596 - 2TET C30 53 2.285 1.918 1.466 - 2TET C31 54 2.185 1.879 1.375 - 2TET O4 55 2.220 1.845 1.246 - 2TET C32 56 2.117 1.804 1.148 - 2TET C33 57 2.058 1.870 1.424 - 2TET C34 58 2.024 1.910 1.556 - 2TET C35 59 2.374 2.012 1.674 - 2TET C36 60 2.500 1.954 1.665 - 2TET C37 61 2.612 2.000 1.734 - 2TET C38 62 2.595 2.125 1.799 - 2TET C39 63 2.476 2.189 1.813 - 2TET C40 64 2.361 2.130 1.749 - 2TET C41 65 2.458 2.323 1.882 - 2TET N2 66 2.338 2.325 1.969 - 2TET C42 67 2.436 2.432 1.774 - 2TET C43 68 2.128 1.937 1.891 - 2TET C44 69 2.060 1.959 2.014 - 2TET H20 70 1.819 2.173 1.907 - 2TET H21 71 1.922 2.127 1.693 - 2TET H22 72 2.385 1.920 1.426 - 2TET H23 73 2.040 1.882 1.137 - 2TET H24 74 2.066 1.713 1.183 - 2TET H25 75 2.162 1.788 1.050 - 2TET H26 76 1.984 1.850 1.349 - 2TET H27 77 1.926 1.895 1.600 - 2TET H28 78 2.525 1.862 1.612 - 2TET H29 79 2.710 1.955 1.726 - 2TET H30 80 2.687 2.163 1.844 - 2TET H31 81 2.271 2.186 1.729 - 2TET H32 82 2.544 2.342 1.946 - 2TET H33 83 2.244 2.315 1.933 - 2TET H34 84 2.518 2.438 1.703 - 2TET H35 85 2.422 2.526 1.830 - 2TET H36 86 2.344 2.412 1.718 - 2TET H37 87 2.217 1.875 1.887 - 2TET H38 88 2.086 1.902 2.102 - 3TET C45 89 2.346 2.321 2.102 - 3TET O5 90 2.457 2.311 2.163 - 3TET C46 91 2.223 2.340 2.184 - 3TET C47 92 2.087 2.342 2.130 - 3TET C48 93 1.978 2.383 2.211 - 3TET C49 94 1.986 2.424 2.347 - 3TET C50 95 1.867 2.476 2.422 - 3TET C51 96 1.825 2.443 2.554 - 3TET C52 97 1.729 2.520 2.613 - 3TET C53 98 1.664 2.626 2.547 - 3TET O6 99 1.566 2.701 2.609 - 3TET C54 100 1.464 2.627 2.671 - 3TET C55 101 1.696 2.650 2.417 - 3TET C56 102 1.799 2.580 2.353 - 3TET C57 103 1.889 2.337 2.635 - 3TET C58 104 1.925 2.366 2.771 - 3TET C59 105 1.980 2.268 2.853 - 3TET C60 106 1.997 2.138 2.804 - 3TET C61 107 1.965 2.111 2.672 - 3TET C62 108 1.910 2.205 2.587 - 3TET C63 109 2.001 1.970 2.616 - 3TET N3 110 2.094 1.982 2.507 - 3TET C64 111 1.873 1.897 2.572 - 3TET C65 112 2.114 2.419 2.396 - 3TET C66 113 2.230 2.379 2.320 - 3TET H39 114 2.066 2.328 2.024 - 3TET H40 115 1.875 2.375 2.177 - 3TET H41 116 1.700 2.502 2.717 - 3TET H42 117 1.385 2.700 2.693 - 3TET H43 118 1.497 2.584 2.766 - 3TET H44 119 1.426 2.544 2.610 - 3TET H45 120 1.646 2.736 2.374 - 3TET H46 121 1.823 2.603 2.250 - 3TET H47 122 1.919 2.466 2.813 - 3TET H48 123 2.013 2.291 2.954 - 3TET H49 124 2.044 2.058 2.861 - 3TET H50 125 1.887 2.192 2.483 - 3TET H51 126 2.038 1.902 2.693 - 3TET H52 127 2.057 1.979 2.412 - 3TET H53 128 1.829 1.955 2.490 - 3TET H54 129 1.800 1.886 2.653 - 3TET H55 130 1.892 1.798 2.531 - 3TET H56 131 2.128 2.447 2.500 - 3TET H57 132 2.328 2.390 2.366 - 4TET C67 133 2.225 1.950 2.523 - 4TET O7 134 2.274 1.940 2.632 - 4TET C68 135 2.317 1.936 2.407 - 4TET C69 136 2.287 1.985 2.280 - 4TET C70 137 2.365 1.950 2.168 - 4TET C71 138 2.475 1.869 2.185 - 4TET C72 139 2.554 1.819 2.070 - 4TET C73 140 2.690 1.827 2.054 - 4TET C74 141 2.748 1.751 1.948 - 4TET C75 142 2.670 1.669 1.862 - 4TET O8 143 2.725 1.592 1.763 - 4TET C76 144 2.858 1.535 1.782 - 4TET C77 145 2.532 1.661 1.884 - 4TET C78 146 2.476 1.731 1.988 - 4TET C79 147 2.781 1.914 2.141 - 4TET C80 148 2.897 1.857 2.192 - 4TET C81 149 2.980 1.933 2.272 - 4TET C82 150 2.956 2.069 2.305 - 4TET C83 151 2.837 2.124 2.259 - 4TET C84 152 2.748 2.045 2.179 - 4TET C85 153 2.806 2.270 2.288 - 4TET N4 154 2.674 2.289 2.351 - 4TET C86 155 2.807 2.354 2.153 - 4TET C87 156 2.508 1.823 2.312 - 4TET C88 157 2.435 1.863 2.422 - 4TET H58 158 2.199 2.047 2.269 - 4TET H59 159 2.333 1.988 2.071 - 4TET H60 160 2.854 1.772 1.938 - 4TET H61 161 2.870 1.439 1.733 - 4TET H62 162 2.881 1.521 1.888 - 4TET H63 163 2.932 1.600 1.733 - 4TET H64 164 2.467 1.601 1.820 - 4TET H65 165 2.372 1.719 2.015 - 4TET H66 166 2.924 1.758 2.154 - 4TET H67 167 3.075 1.893 2.307 - 4TET H68 168 3.021 2.131 2.365 - 4TET H69 169 2.658 2.096 2.145 - 4TET H70 170 2.881 2.311 2.356 - 4TET H71 171 2.592 2.282 2.290 - 4TET H72 172 2.780 2.457 2.175 - 4TET H73 173 2.728 2.308 2.092 - 4TET H74 174 2.902 2.351 2.099 - 4TET H75 175 2.591 1.757 2.334 - 4TET H76 176 2.471 1.815 2.513 - 5CAP C89 177 2.122 2.679 1.692 - 5CAP O9 178 1.989 2.628 1.708 - 5CAP H77 179 2.113 2.788 1.681 - 5CAP H78 180 2.180 2.631 1.613 - 5CAP H79 181 2.183 2.649 1.777 - 6CAP C90 182 2.549 2.374 2.779 - 6CAP C91 183 2.492 2.282 2.675 - 6CAP C92 184 2.340 2.298 2.683 - 6CAP C93 185 2.528 2.133 2.697 - 6CAP O10 186 2.531 2.319 2.536 - 6CAP C94 187 2.654 2.283 2.490 - 6CAP O11 188 2.758 2.280 2.553 - 6CAP H80 189 2.538 2.479 2.750 - 6CAP H81 190 2.658 2.363 2.789 - 6CAP H82 191 2.504 2.358 2.878 - 6CAP H83 192 2.312 2.404 2.686 - 6CAP H84 193 2.295 2.253 2.773 - 6CAP H85 194 2.299 2.249 2.594 - 6CAP H86 195 2.479 2.092 2.785 - 6CAP H87 196 2.507 2.076 2.607 - 6CAP H88 197 2.635 2.128 2.714 - 4.35679 4.35679 4.35679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224000.0 - 197 - 1TET C1 1 1.982 2.534 1.865 - 1TET O1 2 2.065 2.488 1.786 - 1TET C2 3 1.841 2.479 1.860 - 1TET C3 4 1.786 2.391 1.762 - 1TET C4 5 1.652 2.352 1.755 - 1TET C5 6 1.562 2.395 1.850 - 1TET C6 7 1.418 2.367 1.845 - 1TET C7 8 1.342 2.321 1.960 - 1TET C8 9 1.205 2.290 1.945 - 1TET C9 10 1.138 2.312 1.826 - 1TET O2 11 1.005 2.287 1.818 - 1TET C10 12 0.945 2.236 1.704 - 1TET C11 13 1.213 2.353 1.712 - 1TET C12 14 1.348 2.385 1.729 - 1TET C13 15 1.400 2.305 2.090 - 1TET C14 16 1.355 2.385 2.197 - 1TET C15 17 1.419 2.370 2.319 - 1TET C16 18 1.530 2.281 2.327 - 1TET C17 19 1.577 2.203 2.219 - 1TET C18 20 1.506 2.218 2.102 - 1TET C19 21 1.686 2.110 2.234 - 1TET N1 22 1.770 2.108 2.120 - 1TET C20 23 1.628 1.977 2.264 - 1TET C21 24 1.609 2.480 1.951 - 1TET C22 25 1.747 2.522 1.960 - 1TET H1 26 1.847 2.340 1.687 - 1TET H2 27 1.623 2.284 1.675 - 1TET H3 28 1.158 2.256 2.037 - 1TET H4 29 0.923 2.321 1.639 - 1TET H5 30 0.855 2.177 1.724 - 1TET H6 31 1.011 2.175 1.642 - 1TET H7 32 1.166 2.385 1.620 - 1TET H8 33 1.402 2.424 1.643 - 1TET H9 34 1.278 2.458 2.176 - 1TET H10 35 1.386 2.423 2.408 - 1TET H11 36 1.573 2.272 2.426 - 1TET H12 37 1.532 2.153 2.018 - 1TET H13 38 1.748 2.140 2.319 - 1TET H14 39 1.740 2.160 2.037 - 1TET H15 40 1.553 1.959 2.185 - 1TET H16 41 1.574 1.982 2.359 - 1TET H17 42 1.695 1.891 2.260 - 1TET H18 43 1.540 2.528 2.020 - 1TET H19 44 1.775 2.599 2.031 - 2TET C23 45 1.895 2.042 2.103 - 2TET O3 46 1.953 2.012 2.210 - 2TET C24 47 1.949 2.009 1.968 - 2TET C25 48 1.887 2.035 1.845 - 2TET C26 49 1.939 2.005 1.724 - 2TET C27 50 2.071 1.949 1.721 - 2TET C28 51 2.130 1.927 1.585 - 2TET C29 52 2.272 1.956 1.552 - 2TET C30 53 2.316 1.924 1.421 - 2TET C31 54 2.233 1.874 1.323 - 2TET O4 55 2.294 1.850 1.203 - 2TET C32 56 2.225 1.779 1.095 - 2TET C33 57 2.100 1.849 1.347 - 2TET C34 58 2.049 1.872 1.479 - 2TET C35 59 2.366 2.001 1.660 - 2TET C36 60 2.486 1.932 1.679 - 2TET C37 61 2.581 1.982 1.768 - 2TET C38 62 2.557 2.099 1.835 - 2TET C39 63 2.437 2.173 1.813 - 2TET C40 64 2.340 2.121 1.724 - 2TET C41 65 2.411 2.305 1.885 - 2TET N2 66 2.301 2.286 1.971 - 2TET C42 67 2.384 2.416 1.786 - 2TET C43 68 2.136 1.914 1.843 - 2TET C44 69 2.071 1.940 1.963 - 2TET H20 70 1.794 2.088 1.859 - 2TET H21 71 1.884 2.033 1.634 - 2TET H22 72 2.421 1.934 1.394 - 2TET H23 73 2.160 1.698 1.129 - 2TET H24 74 2.298 1.742 1.023 - 2TET H25 75 2.159 1.846 1.039 - 2TET H26 76 2.027 1.825 1.270 - 2TET H27 77 1.947 1.846 1.505 - 2TET H28 78 2.508 1.842 1.623 - 2TET H29 79 2.675 1.931 1.791 - 2TET H30 80 2.630 2.129 1.910 - 2TET H31 81 2.248 2.173 1.704 - 2TET H32 82 2.503 2.326 1.940 - 2TET H33 83 2.209 2.306 1.933 - 2TET H34 84 2.326 2.390 1.696 - 2TET H35 85 2.482 2.452 1.754 - 2TET H36 86 2.334 2.501 1.834 - 2TET H37 87 2.238 1.875 1.844 - 2TET H38 88 2.121 1.911 2.056 - 3TET C45 89 2.304 2.284 2.108 - 3TET O5 90 2.414 2.276 2.160 - 3TET C46 91 2.190 2.314 2.196 - 3TET C47 92 2.068 2.327 2.131 - 3TET C48 93 1.954 2.367 2.205 - 3TET C49 94 1.963 2.399 2.342 - 3TET C50 95 1.842 2.459 2.410 - 3TET C51 96 1.807 2.428 2.543 - 3TET C52 97 1.697 2.493 2.601 - 3TET C53 98 1.625 2.592 2.531 - 3TET O6 99 1.518 2.659 2.586 - 3TET C54 100 1.532 2.715 2.715 - 3TET C55 101 1.657 2.622 2.407 - 3TET C56 102 1.767 2.562 2.340 - 3TET C57 103 1.880 2.337 2.623 - 3TET C58 104 1.923 2.382 2.751 - 3TET C59 105 1.986 2.287 2.835 - 3TET C60 106 2.017 2.160 2.789 - 3TET C61 107 1.980 2.117 2.664 - 3TET C62 108 1.904 2.209 2.581 - 3TET C63 109 2.005 1.983 2.605 - 3TET N3 110 2.111 1.991 2.500 - 3TET C64 111 1.891 1.914 2.528 - 3TET C65 112 2.088 2.390 2.405 - 3TET C66 113 2.199 2.344 2.334 - 3TET H39 114 2.052 2.313 2.025 - 3TET H40 115 1.859 2.382 2.154 - 3TET H41 116 1.666 2.470 2.702 - 3TET H42 117 1.620 2.680 2.771 - 3TET H43 118 1.441 2.696 2.773 - 3TET H44 119 1.543 2.825 2.719 - 3TET H45 120 1.603 2.700 2.354 - 3TET H46 121 1.794 2.591 2.239 - 3TET H47 122 1.893 2.478 2.792 - 3TET H48 123 2.016 2.312 2.935 - 3TET H49 124 2.067 2.092 2.859 - 3TET H50 125 1.867 2.181 2.482 - 3TET H51 126 2.041 1.913 2.680 - 3TET H52 127 2.085 2.018 2.405 - 3TET H53 128 1.881 1.947 2.425 - 3TET H54 129 1.800 1.939 2.584 - 3TET H55 130 1.910 1.807 2.516 - 3TET H56 131 2.089 2.417 2.510 - 3TET H57 132 2.296 2.335 2.384 - 4TET C67 133 2.241 1.966 2.519 - 4TET O7 134 2.276 1.941 2.632 - 4TET C68 135 2.335 1.942 2.418 - 4TET C69 136 2.310 1.973 2.287 - 4TET C70 137 2.394 1.932 2.179 - 4TET C71 138 2.511 1.865 2.202 - 4TET C72 139 2.595 1.810 2.090 - 4TET C73 140 2.734 1.827 2.068 - 4TET C74 141 2.795 1.750 1.961 - 4TET C75 142 2.722 1.658 1.889 - 4TET O8 143 2.789 1.574 1.807 - 4TET C76 144 2.724 1.498 1.701 - 4TET C77 145 2.589 1.637 1.920 - 4TET C78 146 2.525 1.713 2.015 - 4TET C79 147 2.818 1.925 2.135 - 4TET C80 148 2.952 1.895 2.170 - 4TET C81 149 3.026 1.987 2.241 - 4TET C82 150 2.970 2.111 2.275 - 4TET C83 151 2.843 2.145 2.232 - 4TET C84 152 2.763 2.048 2.168 - 4TET C85 153 2.780 2.280 2.271 - 4TET N4 154 2.654 2.253 2.343 - 4TET C86 155 2.745 2.350 2.140 - 4TET C87 156 2.542 1.842 2.336 - 4TET C88 157 2.461 1.885 2.445 - 4TET H58 158 2.228 2.039 2.260 - 4TET H59 159 2.365 1.960 2.079 - 4TET H60 160 2.901 1.761 1.939 - 4TET H61 161 2.659 1.416 1.733 - 4TET H62 162 2.798 1.459 1.630 - 4TET H63 163 2.669 1.564 1.633 - 4TET H64 164 2.534 1.552 1.879 - 4TET H65 165 2.428 1.688 2.056 - 4TET H66 166 3.004 1.806 2.138 - 4TET H67 167 3.127 1.965 2.274 - 4TET H68 168 3.039 2.178 2.326 - 4TET H69 169 2.661 2.068 2.137 - 4TET H70 170 2.849 2.339 2.330 - 4TET H71 171 2.564 2.239 2.297 - 4TET H72 172 2.830 2.356 2.072 - 4TET H73 173 2.711 2.450 2.167 - 4TET H74 174 2.662 2.308 2.083 - 4TET H75 175 2.631 1.783 2.359 - 4TET H76 176 2.487 1.858 2.546 - 5CAP C89 177 2.128 2.673 1.981 - 5CAP O9 178 2.000 2.624 1.964 - 5CAP H77 179 2.176 2.712 1.890 - 5CAP H78 180 2.193 2.597 2.024 - 5CAP H79 181 2.126 2.758 2.051 - 6CAP C90 182 2.564 2.431 2.710 - 6CAP C91 183 2.502 2.292 2.668 - 6CAP C92 184 2.347 2.295 2.684 - 6CAP C93 185 2.548 2.193 2.768 - 6CAP O10 186 2.525 2.266 2.529 - 6CAP C94 187 2.650 2.253 2.480 - 6CAP O11 188 2.753 2.254 2.541 - 6CAP H80 189 2.671 2.437 2.681 - 6CAP H81 190 2.554 2.443 2.818 - 6CAP H82 191 2.502 2.507 2.664 - 6CAP H83 192 2.316 2.318 2.786 - 6CAP H84 193 2.315 2.196 2.649 - 6CAP H85 194 2.307 2.372 2.616 - 6CAP H86 195 2.518 2.212 2.871 - 6CAP H87 196 2.526 2.089 2.741 - 6CAP H88 197 2.657 2.206 2.777 - 4.35055 4.35055 4.35055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238000.0 - 197 - 1TET C1 1 1.979 2.547 1.869 - 1TET O1 2 2.059 2.468 1.821 - 1TET C2 3 1.838 2.500 1.845 - 1TET C3 4 1.800 2.392 1.762 - 1TET C4 5 1.667 2.349 1.759 - 1TET C5 6 1.568 2.410 1.840 - 1TET C6 7 1.425 2.371 1.832 - 1TET C7 8 1.352 2.326 1.943 - 1TET C8 9 1.214 2.290 1.936 - 1TET C9 10 1.149 2.304 1.824 - 1TET O2 11 1.019 2.277 1.802 - 1TET C10 12 0.937 2.246 1.914 - 1TET C11 13 1.223 2.334 1.700 - 1TET C12 14 1.362 2.366 1.707 - 1TET C13 15 1.408 2.306 2.078 - 1TET C14 16 1.365 2.388 2.184 - 1TET C15 17 1.430 2.376 2.306 - 1TET C16 18 1.536 2.286 2.320 - 1TET C17 19 1.572 2.200 2.220 - 1TET C18 20 1.504 2.205 2.095 - 1TET C19 21 1.684 2.101 2.245 - 1TET N1 22 1.759 2.078 2.123 - 1TET C20 23 1.623 1.966 2.289 - 1TET C21 24 1.606 2.514 1.919 - 1TET C22 25 1.738 2.560 1.930 - 1TET H1 26 1.871 2.343 1.696 - 1TET H2 27 1.645 2.271 1.687 - 1TET H3 28 1.160 2.260 2.025 - 1TET H4 29 0.921 2.324 1.988 - 1TET H5 30 0.980 2.158 1.963 - 1TET H6 31 0.837 2.215 1.882 - 1TET H7 32 1.170 2.336 1.606 - 1TET H8 33 1.418 2.400 1.619 - 1TET H9 34 1.289 2.465 2.168 - 1TET H10 35 1.403 2.434 2.393 - 1TET H11 36 1.583 2.277 2.418 - 1TET H12 37 1.525 2.135 2.015 - 1TET H13 38 1.755 2.130 2.323 - 1TET H14 39 1.715 2.107 2.036 - 1TET H15 40 1.699 1.896 2.326 - 1TET H16 41 1.558 1.931 2.208 - 1TET H17 42 1.563 1.982 2.379 - 1TET H18 43 1.528 2.563 1.977 - 1TET H19 44 1.765 2.644 1.994 - 2TET C23 45 1.883 2.009 2.106 - 2TET O3 46 1.936 1.975 2.214 - 2TET C24 47 1.960 2.002 1.976 - 2TET C25 48 1.896 2.053 1.860 - 2TET C26 49 1.949 2.032 1.733 - 2TET C27 50 2.062 1.953 1.718 - 2TET C28 51 2.121 1.931 1.585 - 2TET C29 52 2.260 1.944 1.558 - 2TET C30 53 2.298 1.913 1.429 - 2TET C31 54 2.219 1.863 1.324 - 2TET O4 55 2.271 1.823 1.203 - 2TET C32 56 2.407 1.833 1.175 - 2TET C33 57 2.080 1.849 1.352 - 2TET C34 58 2.034 1.878 1.484 - 2TET C35 59 2.365 1.998 1.650 - 2TET C36 60 2.496 1.941 1.654 - 2TET C37 61 2.597 1.992 1.738 - 2TET C38 62 2.568 2.101 1.822 - 2TET C39 63 2.445 2.168 1.809 - 2TET C40 64 2.343 2.112 1.727 - 2TET C41 65 2.423 2.296 1.880 - 2TET N2 66 2.310 2.292 1.970 - 2TET C42 67 2.399 2.397 1.779 - 2TET C43 68 2.122 1.897 1.838 - 2TET C44 69 2.074 1.924 1.966 - 2TET H20 70 1.794 2.089 1.858 - 2TET H21 71 1.896 2.074 1.648 - 2TET H22 72 2.404 1.921 1.413 - 2TET H23 73 2.466 1.774 1.244 - 2TET H24 74 2.436 1.939 1.179 - 2TET H25 75 2.415 1.804 1.070 - 2TET H26 76 2.016 1.800 1.279 - 2TET H27 77 1.926 1.865 1.494 - 2TET H28 78 2.522 1.858 1.590 - 2TET H29 79 2.691 1.941 1.751 - 2TET H30 80 2.646 2.139 1.887 - 2TET H31 81 2.249 2.167 1.726 - 2TET H32 82 2.515 2.319 1.934 - 2TET H33 83 2.232 2.341 1.927 - 2TET H34 84 2.392 2.494 1.828 - 2TET H35 85 2.308 2.382 1.719 - 2TET H36 86 2.478 2.408 1.704 - 2TET H37 87 2.210 1.835 1.823 - 2TET H38 88 2.121 1.875 2.049 - 3TET C45 89 2.320 2.295 2.107 - 3TET O5 90 2.429 2.269 2.158 - 3TET C46 91 2.196 2.330 2.183 - 3TET C47 92 2.062 2.324 2.123 - 3TET C48 93 1.952 2.364 2.197 - 3TET C49 94 1.967 2.406 2.331 - 3TET C50 95 1.853 2.448 2.407 - 3TET C51 96 1.832 2.433 2.547 - 3TET C52 97 1.716 2.490 2.608 - 3TET C53 98 1.626 2.569 2.540 - 3TET O6 99 1.507 2.615 2.596 - 3TET C54 100 1.440 2.729 2.546 - 3TET C55 101 1.661 2.602 2.403 - 3TET C56 102 1.766 2.536 2.341 - 3TET C57 103 1.911 2.341 2.633 - 3TET C58 104 1.964 2.382 2.762 - 3TET C59 105 2.037 2.283 2.834 - 3TET C60 106 2.047 2.150 2.787 - 3TET C61 107 2.003 2.112 2.666 - 3TET C62 108 1.946 2.212 2.584 - 3TET C63 109 2.012 1.966 2.623 - 3TET N3 110 2.108 1.956 2.513 - 3TET C64 111 1.881 1.914 2.578 - 3TET C65 112 2.096 2.412 2.390 - 3TET C66 113 2.206 2.376 2.314 - 3TET H39 114 2.043 2.280 2.025 - 3TET H40 115 1.855 2.355 2.150 - 3TET H41 116 1.700 2.476 2.714 - 3TET H42 117 1.505 2.816 2.536 - 3TET H43 118 1.353 2.753 2.608 - 3TET H44 119 1.405 2.707 2.445 - 3TET H45 120 1.593 2.662 2.345 - 3TET H46 121 1.779 2.561 2.237 - 3TET H47 122 1.950 2.480 2.804 - 3TET H48 123 2.089 2.318 2.924 - 3TET H49 124 2.099 2.080 2.852 - 3TET H50 125 1.915 2.181 2.485 - 3TET H51 126 2.047 1.899 2.702 - 3TET H52 127 2.070 1.938 2.419 - 3TET H53 128 1.828 1.981 2.510 - 3TET H54 129 1.818 1.904 2.667 - 3TET H55 130 1.895 1.813 2.536 - 3TET H56 131 2.113 2.444 2.493 - 3TET H57 132 2.308 2.384 2.349 - 4TET C67 133 2.246 1.948 2.531 - 4TET O7 134 2.294 1.960 2.646 - 4TET C68 135 2.340 1.918 2.417 - 4TET C69 136 2.309 1.956 2.288 - 4TET C70 137 2.381 1.918 2.171 - 4TET C71 138 2.493 1.833 2.191 - 4TET C72 139 2.560 1.783 2.072 - 4TET C73 140 2.694 1.809 2.046 - 4TET C74 141 2.760 1.749 1.934 - 4TET C75 142 2.681 1.672 1.842 - 4TET O8 143 2.750 1.615 1.736 - 4TET C76 144 2.679 1.553 1.629 - 4TET C77 145 2.548 1.652 1.865 - 4TET C78 146 2.485 1.704 1.978 - 4TET C79 147 2.775 1.890 2.141 - 4TET C80 148 2.900 1.839 2.174 - 4TET C81 149 2.983 1.916 2.259 - 4TET C82 150 2.947 2.047 2.305 - 4TET C83 151 2.824 2.103 2.260 - 4TET C84 152 2.736 2.022 2.179 - 4TET C85 153 2.786 2.246 2.286 - 4TET N4 154 2.660 2.256 2.356 - 4TET C86 155 2.784 2.336 2.163 - 4TET C87 156 2.536 1.804 2.323 - 4TET C88 157 2.460 1.843 2.433 - 4TET H58 158 2.216 2.008 2.268 - 4TET H59 159 2.347 1.942 2.071 - 4TET H60 160 2.868 1.752 1.921 - 4TET H61 161 2.618 1.473 1.671 - 4TET H62 162 2.734 1.498 1.553 - 4TET H63 163 2.602 1.621 1.589 - 4TET H64 164 2.486 1.597 1.796 - 4TET H65 165 2.382 1.677 1.998 - 4TET H66 166 2.932 1.747 2.129 - 4TET H67 167 3.077 1.867 2.282 - 4TET H68 168 3.014 2.109 2.362 - 4TET H69 169 2.637 2.058 2.150 - 4TET H70 170 2.867 2.292 2.346 - 4TET H71 171 2.574 2.274 2.304 - 4TET H72 172 2.868 2.310 2.097 - 4TET H73 173 2.804 2.442 2.184 - 4TET H74 174 2.687 2.331 2.114 - 4TET H75 175 2.623 1.742 2.340 - 4TET H76 176 2.492 1.817 2.532 - 5CAP C89 177 2.153 2.664 1.979 - 5CAP O9 178 2.014 2.646 1.955 - 5CAP H77 179 2.159 2.760 2.032 - 5CAP H78 180 2.220 2.665 1.892 - 5CAP H79 181 2.180 2.585 2.050 - 6CAP C90 182 2.561 2.447 2.755 - 6CAP C91 183 2.486 2.350 2.666 - 6CAP C92 184 2.346 2.415 2.650 - 6CAP C93 185 2.478 2.211 2.747 - 6CAP O10 186 2.530 2.342 2.527 - 6CAP C94 187 2.649 2.283 2.492 - 6CAP O11 188 2.746 2.270 2.557 - 6CAP H80 189 2.511 2.475 2.848 - 6CAP H81 190 2.577 2.540 2.698 - 6CAP H82 191 2.656 2.404 2.787 - 6CAP H83 192 2.302 2.443 2.745 - 6CAP H84 193 2.286 2.342 2.594 - 6CAP H85 194 2.365 2.504 2.590 - 6CAP H86 195 2.567 2.205 2.810 - 6CAP H87 196 2.389 2.216 2.811 - 6CAP H88 197 2.476 2.121 2.684 - 4.35448 4.35448 4.35448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240000.0 - 197 - 1TET C1 1 2.009 2.530 1.910 - 1TET O1 2 2.094 2.467 1.850 - 1TET C2 3 1.868 2.494 1.886 - 1TET C3 4 1.831 2.384 1.805 - 1TET C4 5 1.700 2.359 1.773 - 1TET C5 6 1.600 2.432 1.837 - 1TET C6 7 1.462 2.397 1.815 - 1TET C7 8 1.381 2.349 1.926 - 1TET C8 9 1.246 2.336 1.897 - 1TET C9 10 1.187 2.355 1.772 - 1TET O2 11 1.056 2.338 1.742 - 1TET C10 12 0.981 2.227 1.797 - 1TET C11 13 1.275 2.391 1.668 - 1TET C12 14 1.409 2.416 1.688 - 1TET C13 15 1.427 2.335 2.064 - 1TET C14 16 1.385 2.418 2.173 - 1TET C15 17 1.442 2.390 2.297 - 1TET C16 18 1.527 2.286 2.323 - 1TET C17 19 1.561 2.198 2.220 - 1TET C18 20 1.508 2.221 2.087 - 1TET C19 21 1.659 2.085 2.250 - 1TET N1 22 1.732 2.058 2.125 - 1TET C20 23 1.603 1.957 2.318 - 1TET C21 24 1.636 2.532 1.933 - 1TET C22 25 1.771 2.563 1.955 - 1TET H1 26 1.911 2.325 1.760 - 1TET H2 27 1.693 2.276 1.704 - 1TET H3 28 1.179 2.315 1.980 - 1TET H4 29 1.037 2.134 1.790 - 1TET H5 30 0.886 2.215 1.745 - 1TET H6 31 0.968 2.238 1.906 - 1TET H7 32 1.236 2.410 1.568 - 1TET H8 33 1.467 2.460 1.608 - 1TET H9 34 1.321 2.505 2.157 - 1TET H10 35 1.426 2.458 2.379 - 1TET H11 36 1.579 2.268 2.416 - 1TET H12 37 1.540 2.159 2.005 - 1TET H13 38 1.731 2.123 2.322 - 1TET H14 39 1.678 2.042 2.040 - 1TET H15 40 1.682 1.888 2.348 - 1TET H16 41 1.536 1.918 2.241 - 1TET H17 42 1.540 1.988 2.402 - 1TET H18 43 1.564 2.589 1.990 - 1TET H19 44 1.793 2.636 2.032 - 2TET C23 45 1.867 2.033 2.121 - 2TET O3 46 1.931 2.026 2.230 - 2TET C24 47 1.930 2.012 1.987 - 2TET C25 48 1.863 2.057 1.867 - 2TET C26 49 1.916 2.025 1.745 - 2TET C27 50 2.038 1.962 1.732 - 2TET C28 51 2.098 1.945 1.598 - 2TET C29 52 2.237 1.951 1.564 - 2TET C30 53 2.271 1.917 1.431 - 2TET C31 54 2.184 1.875 1.328 - 2TET O4 55 2.242 1.836 1.208 - 2TET C32 56 2.155 1.827 1.094 - 2TET C33 57 2.053 1.870 1.366 - 2TET C34 58 2.005 1.908 1.493 - 2TET C35 59 2.343 1.991 1.656 - 2TET C36 60 2.469 1.916 1.656 - 2TET C37 61 2.571 1.957 1.738 - 2TET C38 62 2.552 2.070 1.823 - 2TET C39 63 2.437 2.140 1.820 - 2TET C40 64 2.333 2.105 1.737 - 2TET C41 65 2.432 2.271 1.896 - 2TET N2 66 2.308 2.278 1.980 - 2TET C42 67 2.427 2.395 1.803 - 2TET C43 68 2.101 1.919 1.848 - 2TET C44 69 2.044 1.941 1.971 - 2TET H20 70 1.765 2.105 1.872 - 2TET H21 71 1.854 2.050 1.660 - 2TET H22 72 2.376 1.922 1.401 - 2TET H23 73 2.211 1.837 1.001 - 2TET H24 74 2.088 1.913 1.102 - 2TET H25 75 2.104 1.730 1.099 - 2TET H26 76 1.979 1.828 1.300 - 2TET H27 77 1.905 1.886 1.527 - 2TET H28 78 2.485 1.829 1.592 - 2TET H29 79 2.665 1.905 1.746 - 2TET H30 80 2.633 2.098 1.889 - 2TET H31 81 2.243 2.166 1.734 - 2TET H32 82 2.520 2.277 1.960 - 2TET H33 83 2.219 2.274 1.934 - 2TET H34 84 2.420 2.486 1.863 - 2TET H35 85 2.352 2.384 1.725 - 2TET H36 86 2.522 2.395 1.749 - 2TET H37 87 2.197 1.868 1.848 - 2TET H38 88 2.090 1.898 2.059 - 3TET C45 89 2.309 2.271 2.120 - 3TET O5 90 2.416 2.267 2.178 - 3TET C46 91 2.191 2.298 2.200 - 3TET C47 92 2.063 2.297 2.146 - 3TET C48 93 1.955 2.343 2.217 - 3TET C49 94 1.966 2.406 2.343 - 3TET C50 95 1.853 2.470 2.402 - 3TET C51 96 1.798 2.437 2.531 - 3TET C52 97 1.684 2.504 2.576 - 3TET C53 98 1.618 2.593 2.493 - 3TET O6 99 1.505 2.660 2.539 - 3TET C54 100 1.419 2.601 2.638 - 3TET C55 101 1.670 2.623 2.370 - 3TET C56 102 1.784 2.558 2.326 - 3TET C57 103 1.859 2.340 2.619 - 3TET C58 104 1.864 2.365 2.754 - 3TET C59 105 1.913 2.270 2.841 - 3TET C60 106 1.971 2.148 2.796 - 3TET C61 107 1.973 2.122 2.661 - 3TET C62 108 1.909 2.210 2.575 - 3TET C63 109 2.013 1.986 2.618 - 3TET N3 110 2.115 1.994 2.508 - 3TET C64 111 1.886 1.915 2.570 - 3TET C65 112 2.094 2.402 2.407 - 3TET C66 113 2.205 2.353 2.332 - 3TET H39 114 2.050 2.252 2.049 - 3TET H40 115 1.859 2.335 2.167 - 3TET H41 116 1.645 2.479 2.674 - 3TET H42 117 1.315 2.622 2.612 - 3TET H43 118 1.446 2.642 2.736 - 3TET H44 119 1.435 2.493 2.640 - 3TET H45 120 1.613 2.691 2.308 - 3TET H46 121 1.828 2.589 2.232 - 3TET H47 122 1.821 2.452 2.803 - 3TET H48 123 1.909 2.292 2.947 - 3TET H49 124 2.020 2.078 2.863 - 3TET H50 125 1.922 2.187 2.469 - 3TET H51 126 2.057 1.925 2.696 - 3TET H52 127 2.075 1.989 2.414 - 3TET H53 128 1.795 1.960 2.614 - 3TET H54 129 1.883 1.807 2.586 - 3TET H55 130 1.875 1.927 2.462 - 3TET H56 131 2.100 2.439 2.508 - 3TET H57 132 2.304 2.347 2.377 - 4TET C67 133 2.255 1.973 2.522 - 4TET O7 134 2.292 1.954 2.637 - 4TET C68 135 2.348 1.948 2.403 - 4TET C69 136 2.297 1.943 2.269 - 4TET C70 137 2.380 1.907 2.164 - 4TET C71 138 2.512 1.874 2.184 - 4TET C72 139 2.598 1.812 2.079 - 4TET C73 140 2.739 1.831 2.059 - 4TET C74 141 2.811 1.760 1.965 - 4TET C75 142 2.742 1.672 1.873 - 4TET O8 143 2.825 1.610 1.782 - 4TET C76 144 2.770 1.515 1.690 - 4TET C77 145 2.607 1.658 1.881 - 4TET C78 146 2.533 1.722 1.983 - 4TET C79 147 2.829 1.920 2.143 - 4TET C80 148 2.955 1.879 2.196 - 4TET C81 149 3.034 1.973 2.271 - 4TET C82 150 2.982 2.104 2.293 - 4TET C83 151 2.861 2.145 2.243 - 4TET C84 152 2.786 2.051 2.174 - 4TET C85 153 2.803 2.286 2.263 - 4TET N4 154 2.677 2.280 2.335 - 4TET C86 155 2.793 2.356 2.127 - 4TET C87 156 2.561 1.880 2.315 - 4TET C88 157 2.482 1.922 2.425 - 4TET H58 158 2.190 1.945 2.254 - 4TET H59 159 2.335 1.890 2.067 - 4TET H60 160 2.919 1.762 1.958 - 4TET H61 161 2.839 1.454 1.632 - 4TET H62 162 2.709 1.578 1.625 - 4TET H63 163 2.702 1.443 1.736 - 4TET H64 164 2.559 1.582 1.819 - 4TET H65 165 2.428 1.698 1.999 - 4TET H66 166 2.979 1.776 2.175 - 4TET H67 167 3.137 1.949 2.298 - 4TET H68 168 3.040 2.177 2.349 - 4TET H69 169 2.686 2.084 2.146 - 4TET H70 170 2.871 2.348 2.322 - 4TET H71 171 2.588 2.264 2.289 - 4TET H72 172 2.757 2.460 2.128 - 4TET H73 173 2.726 2.306 2.057 - 4TET H74 174 2.895 2.361 2.087 - 4TET H75 175 2.665 1.857 2.334 - 4TET H76 176 2.522 1.938 2.524 - 5CAP C89 177 2.169 2.643 2.031 - 5CAP O9 178 2.030 2.637 1.993 - 5CAP H77 179 2.174 2.715 2.113 - 5CAP H78 180 2.236 2.679 1.953 - 5CAP H79 181 2.217 2.556 2.077 - 6CAP C90 182 2.546 2.442 2.703 - 6CAP C91 183 2.490 2.315 2.646 - 6CAP C92 184 2.331 2.332 2.653 - 6CAP C93 185 2.528 2.187 2.726 - 6CAP O10 186 2.531 2.305 2.507 - 6CAP C94 187 2.662 2.287 2.471 - 6CAP O11 188 2.759 2.276 2.546 - 6CAP H80 189 2.647 2.461 2.666 - 6CAP H81 190 2.560 2.427 2.811 - 6CAP H82 191 2.479 2.525 2.679 - 6CAP H83 192 2.275 2.258 2.596 - 6CAP H84 193 2.309 2.428 2.606 - 6CAP H85 194 2.291 2.329 2.755 - 6CAP H86 195 2.638 2.180 2.729 - 6CAP H87 196 2.498 2.192 2.830 - 6CAP H88 197 2.496 2.095 2.675 - 4.35406 4.35406 4.35406 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254000.0 - 197 - 1TET C1 1 1.702 2.081 1.640 - 1TET O1 2 1.760 2.169 1.576 - 1TET C2 3 1.577 2.112 1.714 - 1TET C3 4 1.488 2.007 1.749 - 1TET C4 5 1.366 2.045 1.820 - 1TET C5 6 1.335 2.182 1.848 - 1TET C6 7 1.219 2.217 1.933 - 1TET C7 8 1.236 2.277 2.061 - 1TET C8 9 1.124 2.297 2.141 - 1TET C9 10 0.999 2.240 2.117 - 1TET O2 11 0.902 2.259 2.213 - 1TET C10 12 0.769 2.256 2.161 - 1TET C11 13 0.982 2.179 1.994 - 1TET C12 14 1.085 2.168 1.904 - 1TET C13 15 1.367 2.318 2.120 - 1TET C14 16 1.384 2.448 2.166 - 1TET C15 17 1.503 2.488 2.228 - 1TET C16 18 1.612 2.390 2.242 - 1TET C17 19 1.601 2.263 2.184 - 1TET C18 20 1.473 2.228 2.133 - 1TET C19 21 1.710 2.155 2.192 - 1TET N1 22 1.794 2.170 2.073 - 1TET C20 23 1.663 2.006 2.197 - 1TET C21 24 1.425 2.282 1.808 - 1TET C22 25 1.540 2.246 1.733 - 1TET H1 26 1.515 1.903 1.732 - 1TET H2 27 1.298 1.973 1.863 - 1TET H3 28 1.138 2.356 2.232 - 1TET H4 29 0.699 2.292 2.239 - 1TET H5 30 0.752 2.149 2.147 - 1TET H6 31 0.765 2.318 2.072 - 1TET H7 32 0.890 2.129 1.969 - 1TET H8 33 1.071 2.122 1.807 - 1TET H9 34 1.299 2.514 2.152 - 1TET H10 35 1.518 2.586 2.271 - 1TET H11 36 1.694 2.420 2.305 - 1TET H12 37 1.470 2.127 2.093 - 1TET H13 38 1.774 2.172 2.279 - 1TET H14 39 1.756 2.213 1.988 - 1TET H15 40 1.593 1.991 2.279 - 1TET H16 41 1.747 1.945 2.233 - 1TET H17 42 1.620 1.970 2.104 - 1TET H18 43 1.402 2.384 1.838 - 1TET H19 44 1.610 2.324 1.704 - 2TET C23 45 1.919 2.109 2.054 - 2TET O3 46 1.965 2.042 2.143 - 2TET C24 47 1.999 2.132 1.938 - 2TET C25 48 1.968 2.234 1.852 - 2TET C26 49 2.034 2.241 1.724 - 2TET C27 50 2.132 2.156 1.690 - 2TET C28 51 2.195 2.163 1.552 - 2TET C29 52 2.336 2.153 1.526 - 2TET C30 53 2.391 2.184 1.398 - 2TET C31 54 2.308 2.218 1.291 - 2TET O4 55 2.364 2.251 1.177 - 2TET C32 56 2.307 2.167 1.076 - 2TET C33 57 2.165 2.227 1.313 - 2TET C34 58 2.114 2.196 1.442 - 2TET C35 59 2.436 2.114 1.628 - 2TET C36 60 2.503 1.989 1.613 - 2TET C37 61 2.590 1.940 1.711 - 2TET C38 62 2.615 2.024 1.822 - 2TET C39 63 2.554 2.148 1.842 - 2TET C40 64 2.462 2.187 1.739 - 2TET C41 65 2.577 2.233 1.960 - 2TET N2 66 2.446 2.254 2.019 - 2TET C42 67 2.638 2.367 1.931 - 2TET C43 68 2.170 2.059 1.782 - 2TET C44 69 2.101 2.044 1.905 - 2TET H20 70 1.887 2.301 1.874 - 2TET H21 71 2.000 2.321 1.659 - 2TET H22 72 2.498 2.185 1.381 - 2TET H23 73 2.300 2.061 1.104 - 2TET H24 74 2.370 2.155 0.988 - 2TET H25 75 2.212 2.206 1.038 - 2TET H26 76 2.097 2.243 1.231 - 2TET H27 77 2.007 2.209 1.450 - 2TET H28 78 2.478 1.929 1.526 - 2TET H29 79 2.629 1.838 1.710 - 2TET H30 80 2.682 1.996 1.903 - 2TET H31 81 2.409 2.282 1.754 - 2TET H32 82 2.648 2.191 2.031 - 2TET H33 83 2.384 2.290 1.946 - 2TET H34 84 2.646 2.427 2.023 - 2TET H35 85 2.579 2.431 1.865 - 2TET H36 86 2.740 2.362 1.893 - 2TET H37 87 2.248 1.984 1.770 - 2TET H38 88 2.119 1.964 1.975 - 3TET C45 89 2.419 2.295 2.147 - 3TET O5 90 2.510 2.277 2.232 - 3TET C46 91 2.297 2.364 2.191 - 3TET C47 92 2.191 2.371 2.106 - 3TET C48 93 2.076 2.421 2.156 - 3TET C49 94 2.065 2.476 2.281 - 3TET C50 95 1.948 2.548 2.332 - 3TET C51 96 1.888 2.534 2.461 - 3TET C52 97 1.785 2.623 2.500 - 3TET C53 98 1.730 2.718 2.417 - 3TET O6 99 1.629 2.795 2.472 - 3TET C54 100 1.582 2.905 2.392 - 3TET C55 101 1.774 2.722 2.279 - 3TET C56 102 1.876 2.635 2.245 - 3TET C57 103 1.930 2.428 2.556 - 3TET C58 104 1.941 2.469 2.690 - 3TET C59 105 1.973 2.369 2.781 - 3TET C60 106 1.983 2.235 2.748 - 3TET C61 107 1.968 2.197 2.613 - 3TET C62 108 1.934 2.292 2.518 - 3TET C63 109 1.972 2.048 2.588 - 3TET N3 110 2.083 2.020 2.499 - 3TET C64 111 1.842 1.996 2.544 - 3TET C65 112 2.172 2.467 2.363 - 3TET C66 113 2.289 2.413 2.322 - 3TET H39 114 2.200 2.336 2.004 - 3TET H40 115 1.999 2.415 2.079 - 3TET H41 116 1.739 2.612 2.597 - 3TET H42 117 1.662 2.973 2.363 - 3TET H43 118 1.490 2.941 2.441 - 3TET H44 119 1.546 2.865 2.297 - 3TET H45 120 1.729 2.779 2.199 - 3TET H46 121 1.911 2.642 2.142 - 3TET H47 122 1.946 2.574 2.717 - 3TET H48 123 2.000 2.406 2.879 - 3TET H49 124 2.015 2.158 2.817 - 3TET H50 125 1.917 2.272 2.413 - 3TET H51 126 1.992 1.998 2.684 - 3TET H52 127 2.065 2.033 2.399 - 3TET H53 128 1.771 2.012 2.627 - 3TET H54 129 1.838 1.887 2.538 - 3TET H55 130 1.804 2.050 2.456 - 3TET H56 131 2.165 2.522 2.456 - 3TET H57 132 2.370 2.403 2.394 - 4TET C67 133 2.208 1.976 2.535 - 4TET O7 134 2.229 1.947 2.650 - 4TET C68 135 2.303 1.936 2.430 - 4TET C69 136 2.296 1.992 2.300 - 4TET C70 137 2.382 1.937 2.196 - 4TET C71 138 2.478 1.841 2.226 - 4TET C72 139 2.560 1.779 2.122 - 4TET C73 140 2.703 1.773 2.127 - 4TET C74 141 2.765 1.701 2.022 - 4TET C75 142 2.705 1.650 1.911 - 4TET O8 143 2.758 1.577 1.810 - 4TET C76 144 2.897 1.604 1.780 - 4TET C77 145 2.565 1.657 1.908 - 4TET C78 146 2.496 1.707 2.017 - 4TET C79 147 2.784 1.836 2.228 - 4TET C80 148 2.903 1.775 2.272 - 4TET C81 149 2.988 1.830 2.368 - 4TET C82 150 2.962 1.960 2.406 - 4TET C83 151 2.860 2.036 2.348 - 4TET C84 152 2.762 1.970 2.267 - 4TET C85 153 2.849 2.186 2.380 - 4TET N4 154 2.709 2.220 2.428 - 4TET C86 155 2.877 2.273 2.251 - 4TET C87 156 2.477 1.786 2.352 - 4TET C88 157 2.391 1.829 2.450 - 4TET H58 158 2.224 2.070 2.276 - 4TET H59 159 2.372 1.969 2.092 - 4TET H60 160 2.873 1.695 2.032 - 4TET H61 161 2.965 1.531 1.825 - 4TET H62 162 2.935 1.703 1.805 - 4TET H63 163 2.925 1.596 1.675 - 4TET H64 164 2.521 1.610 1.820 - 4TET H65 165 2.388 1.704 2.015 - 4TET H66 166 2.929 1.678 2.231 - 4TET H67 167 3.062 1.766 2.413 - 4TET H68 168 3.022 2.003 2.486 - 4TET H69 169 2.680 2.028 2.226 - 4TET H70 170 2.916 2.210 2.463 - 4TET H71 171 2.637 2.215 2.355 - 4TET H72 172 2.900 2.376 2.278 - 4TET H73 173 2.791 2.277 2.183 - 4TET H74 174 2.968 2.238 2.201 - 4TET H75 175 2.549 1.707 2.373 - 4TET H76 176 2.397 1.783 2.548 - 5CAP C89 177 1.861 1.913 1.588 - 5CAP O9 178 1.746 1.956 1.653 - 5CAP H77 179 1.834 1.885 1.486 - 5CAP H78 180 1.915 1.832 1.637 - 5CAP H79 181 1.937 1.992 1.586 - 6CAP C90 182 2.536 2.352 2.813 - 6CAP C91 183 2.468 2.262 2.711 - 6CAP C92 184 2.335 2.313 2.675 - 6CAP C93 185 2.466 2.111 2.756 - 6CAP O10 186 2.541 2.261 2.582 - 6CAP C94 187 2.663 2.221 2.560 - 6CAP O11 188 2.738 2.167 2.643 - 6CAP H80 189 2.470 2.371 2.898 - 6CAP H81 190 2.560 2.451 2.774 - 6CAP H82 191 2.629 2.303 2.842 - 6CAP H83 192 2.290 2.264 2.588 - 6CAP H84 193 2.340 2.416 2.640 - 6CAP H85 194 2.270 2.305 2.762 - 6CAP H86 195 2.539 2.086 2.833 - 6CAP H87 196 2.366 2.086 2.792 - 6CAP H88 197 2.488 2.040 2.676 - 4.35474 4.35474 4.35474 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262000.0 - 197 - 1TET C1 1 1.977 2.497 1.850 - 1TET O1 2 2.057 2.421 1.792 - 1TET C2 3 1.833 2.464 1.849 - 1TET C3 4 1.776 2.359 1.765 - 1TET C4 5 1.642 2.321 1.778 - 1TET C5 6 1.558 2.384 1.864 - 1TET C6 7 1.418 2.336 1.869 - 1TET C7 8 1.350 2.324 1.993 - 1TET C8 9 1.212 2.294 1.989 - 1TET C9 10 1.143 2.280 1.869 - 1TET O2 11 1.011 2.248 1.884 - 1TET C10 12 0.936 2.227 1.762 - 1TET C11 13 1.208 2.302 1.750 - 1TET C12 14 1.346 2.331 1.749 - 1TET C13 15 1.420 2.299 2.122 - 1TET C14 16 1.382 2.370 2.239 - 1TET C15 17 1.447 2.342 2.358 - 1TET C16 18 1.546 2.247 2.367 - 1TET C17 19 1.587 2.180 2.252 - 1TET C18 20 1.519 2.200 2.135 - 1TET C19 21 1.699 2.080 2.266 - 1TET N1 22 1.773 2.066 2.142 - 1TET C20 23 1.645 1.940 2.300 - 1TET C21 24 1.602 2.492 1.945 - 1TET C22 25 1.738 2.530 1.931 - 1TET H1 26 1.846 2.302 1.703 - 1TET H2 27 1.602 2.238 1.720 - 1TET H3 28 1.152 2.273 2.076 - 1TET H4 29 0.909 2.314 1.703 - 1TET H5 30 0.849 2.168 1.793 - 1TET H6 31 0.987 2.162 1.689 - 1TET H7 32 1.164 2.284 1.652 - 1TET H8 33 1.400 2.345 1.656 - 1TET H9 34 1.286 2.420 2.230 - 1TET H10 35 1.411 2.389 2.449 - 1TET H11 36 1.592 2.221 2.461 - 1TET H12 37 1.545 2.144 2.046 - 1TET H13 38 1.768 2.109 2.345 - 1TET H14 39 1.712 2.064 2.060 - 1TET H15 40 1.727 1.870 2.317 - 1TET H16 41 1.579 1.906 2.220 - 1TET H17 42 1.589 1.936 2.395 - 1TET H18 43 1.536 2.552 2.007 - 1TET H19 44 1.767 2.622 1.982 - 2TET C23 45 1.903 2.019 2.127 - 2TET O3 46 1.970 2.009 2.231 - 2TET C24 47 1.965 1.998 1.993 - 2TET C25 48 1.906 2.054 1.877 - 2TET C26 49 1.957 2.037 1.753 - 2TET C27 50 2.073 1.963 1.727 - 2TET C28 51 2.126 1.950 1.584 - 2TET C29 52 2.263 1.959 1.554 - 2TET C30 53 2.305 1.929 1.425 - 2TET C31 54 2.205 1.908 1.326 - 2TET O4 55 2.237 1.895 1.193 - 2TET C32 56 2.280 2.016 1.133 - 2TET C33 57 2.068 1.898 1.355 - 2TET C34 58 2.027 1.917 1.487 - 2TET C35 59 2.368 1.994 1.655 - 2TET C36 60 2.489 1.927 1.668 - 2TET C37 61 2.585 1.981 1.758 - 2TET C38 62 2.562 2.102 1.822 - 2TET C39 63 2.450 2.175 1.801 - 2TET C40 64 2.351 2.121 1.720 - 2TET C41 65 2.428 2.312 1.872 - 2TET N2 66 2.312 2.295 1.958 - 2TET C42 67 2.402 2.429 1.777 - 2TET C43 68 2.138 1.910 1.832 - 2TET C44 69 2.086 1.924 1.965 - 2TET H20 70 1.809 2.103 1.877 - 2TET H21 71 1.912 2.083 1.665 - 2TET H22 72 2.410 1.927 1.401 - 2TET H23 73 2.338 1.996 1.043 - 2TET H24 74 2.343 2.076 1.198 - 2TET H25 75 2.196 2.082 1.107 - 2TET H26 76 1.991 1.876 1.282 - 2TET H27 77 1.922 1.914 1.514 - 2TET H28 78 2.507 1.835 1.615 - 2TET H29 79 2.670 1.916 1.772 - 2TET H30 80 2.640 2.131 1.891 - 2TET H31 81 2.258 2.176 1.706 - 2TET H32 82 2.519 2.339 1.926 - 2TET H33 83 2.226 2.321 1.910 - 2TET H34 84 2.484 2.440 1.705 - 2TET H35 85 2.404 2.523 1.832 - 2TET H36 86 2.316 2.414 1.712 - 2TET H37 87 2.228 1.850 1.819 - 2TET H38 88 2.144 1.893 2.053 - 3TET C45 89 2.315 2.292 2.095 - 3TET O5 90 2.421 2.264 2.150 - 3TET C46 91 2.190 2.335 2.178 - 3TET C47 92 2.059 2.314 2.126 - 3TET C48 93 1.950 2.362 2.203 - 3TET C49 94 1.961 2.420 2.328 - 3TET C50 95 1.848 2.482 2.395 - 3TET C51 96 1.820 2.463 2.532 - 3TET C52 97 1.703 2.525 2.589 - 3TET C53 98 1.617 2.599 2.516 - 3TET O6 99 1.507 2.654 2.580 - 3TET C54 100 1.405 2.719 2.502 - 3TET C55 101 1.645 2.612 2.377 - 3TET C56 102 1.765 2.566 2.321 - 3TET C57 103 1.905 2.380 2.626 - 3TET C58 104 1.953 2.437 2.741 - 3TET C59 105 2.030 2.364 2.824 - 3TET C60 106 2.052 2.232 2.801 - 3TET C61 107 2.000 2.165 2.684 - 3TET C62 108 1.929 2.245 2.595 - 3TET C63 109 2.035 2.022 2.654 - 3TET N3 110 2.138 2.013 2.545 - 3TET C64 111 1.913 1.938 2.624 - 3TET C65 112 2.091 2.433 2.382 - 3TET C66 113 2.201 2.389 2.301 - 3TET H39 114 2.038 2.268 2.030 - 3TET H40 115 1.847 2.349 2.172 - 3TET H41 116 1.682 2.507 2.694 - 3TET H42 117 1.447 2.806 2.449 - 3TET H43 118 1.324 2.761 2.562 - 3TET H44 119 1.362 2.654 2.425 - 3TET H45 120 1.589 2.674 2.308 - 3TET H46 121 1.790 2.582 2.217 - 3TET H47 122 1.928 2.538 2.773 - 3TET H48 123 2.060 2.409 2.918 - 3TET H49 124 2.104 2.181 2.883 - 3TET H50 125 1.877 2.210 2.507 - 3TET H51 126 2.070 1.981 2.748 - 3TET H52 127 2.123 2.042 2.448 - 3TET H53 128 1.868 1.976 2.533 - 3TET H54 129 1.850 1.940 2.714 - 3TET H55 130 1.936 1.834 2.597 - 3TET H56 131 2.116 2.479 2.477 - 3TET H57 132 2.301 2.402 2.340 - 4TET C67 133 2.252 1.941 2.558 - 4TET O7 134 2.284 1.893 2.669 - 4TET C68 135 2.326 1.911 2.436 - 4TET C69 136 2.305 1.976 2.314 - 4TET C70 137 2.384 1.940 2.204 - 4TET C71 138 2.476 1.832 2.209 - 4TET C72 139 2.541 1.781 2.087 - 4TET C73 140 2.679 1.768 2.066 - 4TET C74 141 2.725 1.693 1.960 - 4TET C75 142 2.634 1.622 1.874 - 4TET O8 143 2.678 1.532 1.784 - 4TET C76 144 2.820 1.539 1.740 - 4TET C77 145 2.502 1.645 1.891 - 4TET C78 146 2.454 1.721 1.997 - 4TET C79 147 2.774 1.854 2.142 - 4TET C80 148 2.896 1.797 2.185 - 4TET C81 149 2.990 1.880 2.250 - 4TET C82 150 2.956 2.014 2.278 - 4TET C83 151 2.831 2.073 2.238 - 4TET C84 152 2.743 1.989 2.167 - 4TET C85 153 2.804 2.219 2.272 - 4TET N4 154 2.675 2.258 2.330 - 4TET C86 155 2.812 2.299 2.140 - 4TET C87 156 2.496 1.773 2.335 - 4TET C88 157 2.425 1.812 2.444 - 4TET H58 158 2.226 2.051 2.309 - 4TET H59 159 2.373 1.994 2.110 - 4TET H60 160 2.831 1.696 1.939 - 4TET H61 161 2.830 1.488 1.644 - 4TET H62 162 2.893 1.499 1.810 - 4TET H63 163 2.845 1.644 1.718 - 4TET H64 164 2.429 1.592 1.832 - 4TET H65 165 2.348 1.740 2.015 - 4TET H66 166 2.929 1.697 2.157 - 4TET H67 167 3.085 1.842 2.283 - 4TET H68 168 3.021 2.082 2.334 - 4TET H69 169 2.646 2.031 2.142 - 4TET H70 170 2.885 2.242 2.342 - 4TET H71 171 2.594 2.242 2.270 - 4TET H72 172 2.899 2.271 2.081 - 4TET H73 173 2.824 2.405 2.164 - 4TET H74 174 2.721 2.281 2.081 - 4TET H75 175 2.564 1.687 2.337 - 4TET H76 176 2.443 1.769 2.541 - 5CAP C89 177 2.144 2.660 1.868 - 5CAP O9 178 2.018 2.613 1.911 - 5CAP H77 179 2.224 2.635 1.938 - 5CAP H78 180 2.134 2.769 1.865 - 5CAP H79 181 2.169 2.629 1.767 - 6CAP C90 182 2.555 2.428 2.714 - 6CAP C91 183 2.489 2.318 2.634 - 6CAP C92 184 2.345 2.335 2.654 - 6CAP C93 185 2.531 2.189 2.708 - 6CAP O10 186 2.528 2.306 2.496 - 6CAP C94 187 2.658 2.279 2.464 - 6CAP O11 188 2.755 2.278 2.542 - 6CAP H80 189 2.520 2.524 2.674 - 6CAP H81 190 2.663 2.426 2.709 - 6CAP H82 191 2.523 2.417 2.818 - 6CAP H83 192 2.290 2.260 2.595 - 6CAP H84 193 2.300 2.430 2.621 - 6CAP H85 194 2.320 2.327 2.759 - 6CAP H86 195 2.497 2.102 2.653 - 6CAP H87 196 2.639 2.182 2.720 - 6CAP H88 197 2.487 2.194 2.809 - 4.35695 4.35695 4.35695 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280000.0 - 197 - 1TET C1 1 1.937 2.428 1.774 - 1TET O1 2 2.006 2.429 1.873 - 1TET C2 3 1.793 2.407 1.802 - 1TET C3 4 1.713 2.347 1.704 - 1TET C4 5 1.577 2.342 1.724 - 1TET C5 6 1.513 2.389 1.840 - 1TET C6 7 1.366 2.387 1.856 - 1TET C7 8 1.305 2.336 1.975 - 1TET C8 9 1.163 2.315 1.974 - 1TET C9 10 1.083 2.344 1.861 - 1TET O2 11 0.947 2.319 1.871 - 1TET C10 12 0.868 2.330 1.755 - 1TET C11 13 1.145 2.390 1.743 - 1TET C12 14 1.285 2.410 1.742 - 1TET C13 15 1.385 2.307 2.095 - 1TET C14 16 1.357 2.382 2.213 - 1TET C15 17 1.432 2.357 2.334 - 1TET C16 18 1.532 2.258 2.336 - 1TET C17 19 1.566 2.184 2.216 - 1TET C18 20 1.487 2.208 2.101 - 1TET C19 21 1.668 2.075 2.228 - 1TET N1 22 1.753 2.074 2.110 - 1TET C20 23 1.602 1.935 2.238 - 1TET C21 24 1.594 2.437 1.941 - 1TET C22 25 1.734 2.451 1.921 - 1TET H1 26 1.741 2.316 1.603 - 1TET H2 27 1.526 2.293 1.642 - 1TET H3 28 1.114 2.269 2.059 - 1TET H4 29 0.867 2.433 1.720 - 1TET H5 30 0.765 2.303 1.786 - 1TET H6 31 0.901 2.269 1.669 - 1TET H7 32 1.085 2.405 1.654 - 1TET H8 33 1.336 2.443 1.652 - 1TET H9 34 1.277 2.456 2.210 - 1TET H10 35 1.420 2.419 2.422 - 1TET H11 36 1.585 2.256 2.430 - 1TET H12 37 1.512 2.154 2.010 - 1TET H13 38 1.738 2.106 2.306 - 1TET H14 39 1.722 2.102 2.017 - 1TET H15 40 1.532 1.912 2.156 - 1TET H16 41 1.541 1.933 2.328 - 1TET H17 42 1.685 1.865 2.246 - 1TET H18 43 1.547 2.486 2.027 - 1TET H19 44 1.802 2.497 1.991 - 2TET C23 45 1.889 2.035 2.112 - 2TET O3 46 1.948 2.031 2.218 - 2TET C24 47 1.963 2.025 1.990 - 2TET C25 48 1.929 2.106 1.879 - 2TET C26 49 1.993 2.087 1.756 - 2TET C27 50 2.097 1.994 1.746 - 2TET C28 51 2.157 1.960 1.605 - 2TET C29 52 2.298 1.968 1.577 - 2TET C30 53 2.339 1.919 1.446 - 2TET C31 54 2.244 1.884 1.349 - 2TET O4 55 2.300 1.848 1.232 - 2TET C32 56 2.211 1.833 1.122 - 2TET C33 57 2.108 1.889 1.377 - 2TET C34 58 2.066 1.917 1.509 - 2TET C35 59 2.405 2.018 1.663 - 2TET C36 60 2.522 1.952 1.670 - 2TET C37 61 2.625 1.996 1.756 - 2TET C38 62 2.603 2.106 1.835 - 2TET C39 63 2.480 2.167 1.841 - 2TET C40 64 2.378 2.124 1.752 - 2TET C41 65 2.462 2.289 1.925 - 2TET N2 66 2.342 2.292 2.011 - 2TET C42 67 2.446 2.411 1.838 - 2TET C43 68 2.129 1.926 1.859 - 2TET C44 69 2.069 1.944 1.982 - 2TET H20 70 1.847 2.176 1.895 - 2TET H21 71 1.966 2.148 1.669 - 2TET H22 72 2.443 1.918 1.413 - 2TET H23 73 2.141 1.916 1.120 - 2TET H24 74 2.156 1.741 1.142 - 2TET H25 75 2.267 1.828 1.028 - 2TET H26 76 2.031 1.858 1.308 - 2TET H27 77 1.958 1.914 1.527 - 2TET H28 78 2.543 1.858 1.618 - 2TET H29 79 2.720 1.944 1.754 - 2TET H30 80 2.686 2.140 1.896 - 2TET H31 81 2.287 2.183 1.753 - 2TET H32 82 2.554 2.310 1.981 - 2TET H33 83 2.255 2.310 1.962 - 2TET H34 84 2.425 2.505 1.889 - 2TET H35 85 2.366 2.398 1.764 - 2TET H36 86 2.540 2.423 1.782 - 2TET H37 87 2.206 1.850 1.848 - 2TET H38 88 2.106 1.886 2.066 - 3TET C45 89 2.343 2.304 2.150 - 3TET O5 90 2.444 2.306 2.219 - 3TET C46 91 2.213 2.344 2.214 - 3TET C47 92 2.091 2.340 2.140 - 3TET C48 93 1.972 2.373 2.196 - 3TET C49 94 1.970 2.429 2.323 - 3TET C50 95 1.849 2.478 2.390 - 3TET C51 96 1.821 2.454 2.533 - 3TET C52 97 1.715 2.522 2.594 - 3TET C53 98 1.627 2.601 2.521 - 3TET O6 99 1.517 2.667 2.576 - 3TET C54 100 1.474 2.635 2.712 - 3TET C55 101 1.647 2.612 2.385 - 3TET C56 102 1.753 2.548 2.322 - 3TET C57 103 1.903 2.364 2.621 - 3TET C58 104 1.955 2.406 2.742 - 3TET C59 105 2.039 2.326 2.821 - 3TET C60 106 2.059 2.190 2.783 - 3TET C61 107 2.006 2.145 2.661 - 3TET C62 108 1.932 2.232 2.575 - 3TET C63 109 2.024 1.998 2.611 - 3TET N3 110 2.117 2.005 2.498 - 3TET C64 111 1.890 1.938 2.564 - 3TET C65 112 2.087 2.452 2.397 - 3TET C66 113 2.206 2.396 2.343 - 3TET H39 114 2.089 2.292 2.042 - 3TET H40 115 1.880 2.343 2.148 - 3TET H41 116 1.692 2.496 2.697 - 3TET H42 117 1.386 2.699 2.726 - 3TET H43 118 1.557 2.653 2.781 - 3TET H44 119 1.437 2.533 2.726 - 3TET H45 120 1.572 2.669 2.332 - 3TET H46 121 1.765 2.579 2.219 - 3TET H47 122 1.943 2.510 2.772 - 3TET H48 123 2.085 2.362 2.913 - 3TET H49 124 2.119 2.121 2.840 - 3TET H50 125 1.879 2.202 2.487 - 3TET H51 126 2.064 1.940 2.695 - 3TET H52 127 2.077 2.007 2.405 - 3TET H53 128 1.845 1.992 2.481 - 3TET H54 129 1.822 1.937 2.651 - 3TET H55 130 1.907 1.834 2.537 - 3TET H56 131 2.080 2.492 2.497 - 3TET H57 132 2.296 2.413 2.403 - 4TET C67 133 2.249 1.975 2.516 - 4TET O7 134 2.296 1.968 2.627 - 4TET C68 135 2.335 1.938 2.405 - 4TET C69 136 2.302 1.974 2.270 - 4TET C70 137 2.381 1.947 2.158 - 4TET C71 138 2.499 1.872 2.184 - 4TET C72 139 2.569 1.821 2.073 - 4TET C73 140 2.709 1.838 2.053 - 4TET C74 141 2.777 1.766 1.951 - 4TET C75 142 2.709 1.688 1.859 - 4TET O8 143 2.787 1.623 1.767 - 4TET C76 144 2.734 1.516 1.698 - 4TET C77 145 2.569 1.682 1.868 - 4TET C78 146 2.500 1.748 1.974 - 4TET C79 147 2.788 1.912 2.152 - 4TET C80 148 2.895 1.842 2.219 - 4TET C81 149 2.986 1.917 2.298 - 4TET C82 150 2.959 2.048 2.326 - 4TET C83 151 2.847 2.113 2.272 - 4TET C84 152 2.765 2.043 2.187 - 4TET C85 153 2.817 2.251 2.310 - 4TET N4 154 2.679 2.254 2.367 - 4TET C86 155 2.825 2.339 2.193 - 4TET C87 156 2.531 1.829 2.311 - 4TET C88 157 2.455 1.869 2.417 - 4TET H58 158 2.214 2.035 2.255 - 4TET H59 159 2.368 1.996 2.062 - 4TET H60 160 2.885 1.778 1.940 - 4TET H61 161 2.805 1.473 1.626 - 4TET H62 162 2.640 1.538 1.648 - 4TET H63 163 2.717 1.433 1.768 - 4TET H64 164 2.503 1.624 1.802 - 4TET H65 165 2.392 1.741 1.972 - 4TET H66 166 2.917 1.739 2.192 - 4TET H67 167 3.066 1.861 2.344 - 4TET H68 168 3.019 2.101 2.400 - 4TET H69 169 2.678 2.087 2.141 - 4TET H70 170 2.894 2.292 2.376 - 4TET H71 171 2.604 2.286 2.307 - 4TET H72 172 2.807 2.443 2.221 - 4TET H73 173 2.739 2.312 2.130 - 4TET H74 174 2.921 2.333 2.140 - 4TET H75 175 2.624 1.777 2.332 - 4TET H76 176 2.493 1.845 2.516 - 5CAP C89 177 2.119 2.479 1.642 - 5CAP O9 178 1.980 2.444 1.645 - 5CAP H77 179 2.145 2.505 1.539 - 5CAP H78 180 2.179 2.392 1.673 - 5CAP H79 181 2.134 2.564 1.710 - 6CAP C90 182 2.366 2.323 2.699 - 6CAP C91 183 2.512 2.305 2.695 - 6CAP C92 184 2.552 2.182 2.778 - 6CAP C93 185 2.593 2.424 2.747 - 6CAP O10 186 2.543 2.293 2.553 - 6CAP C94 187 2.659 2.254 2.504 - 6CAP O11 188 2.755 2.232 2.573 - 6CAP H80 189 2.321 2.307 2.797 - 6CAP H81 190 2.306 2.254 2.637 - 6CAP H82 191 2.335 2.423 2.667 - 6CAP H83 192 2.661 2.164 2.778 - 6CAP H84 193 2.509 2.091 2.737 - 6CAP H85 194 2.514 2.201 2.878 - 6CAP H86 195 2.535 2.516 2.733 - 6CAP H87 196 2.613 2.418 2.855 - 6CAP H88 197 2.686 2.439 2.691 - 4.35449 4.35449 4.35449 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282000.0 - 197 - 1TET C1 1 1.844 2.460 1.669 - 1TET O1 2 1.884 2.567 1.718 - 1TET C2 3 1.725 2.400 1.728 - 1TET C3 4 1.663 2.282 1.674 - 1TET C4 5 1.545 2.231 1.732 - 1TET C5 6 1.483 2.300 1.831 - 1TET C6 7 1.349 2.265 1.865 - 1TET C7 8 1.301 2.237 1.992 - 1TET C8 9 1.164 2.224 2.022 - 1TET C9 10 1.072 2.221 1.917 - 1TET O2 11 0.947 2.192 1.957 - 1TET C10 12 0.848 2.190 1.855 - 1TET C11 13 1.117 2.242 1.788 - 1TET C12 14 1.252 2.271 1.762 - 1TET C13 15 1.391 2.232 2.103 - 1TET C14 16 1.370 2.324 2.210 - 1TET C15 17 1.474 2.330 2.309 - 1TET C16 18 1.581 2.241 2.311 - 1TET C17 19 1.605 2.147 2.207 - 1TET C18 20 1.503 2.141 2.101 - 1TET C19 21 1.724 2.053 2.210 - 1TET N1 22 1.790 2.041 2.088 - 1TET C20 23 1.676 1.913 2.254 - 1TET C21 24 1.545 2.408 1.894 - 1TET C22 25 1.668 2.455 1.846 - 1TET H1 26 1.696 2.225 1.588 - 1TET H2 27 1.499 2.148 1.680 - 1TET H3 28 1.132 2.209 2.125 - 1TET H4 29 0.748 2.180 1.899 - 1TET H5 30 0.867 2.108 1.784 - 1TET H6 31 0.850 2.282 1.798 - 1TET H7 32 1.051 2.241 1.702 - 1TET H8 33 1.286 2.298 1.662 - 1TET H9 34 1.290 2.396 2.223 - 1TET H10 35 1.466 2.412 2.381 - 1TET H11 36 1.652 2.251 2.392 - 1TET H12 37 1.504 2.067 2.022 - 1TET H13 38 1.792 2.086 2.288 - 1TET H14 39 1.734 2.032 2.003 - 1TET H15 40 1.623 1.917 2.350 - 1TET H16 41 1.764 1.848 2.265 - 1TET H17 42 1.614 1.865 2.177 - 1TET H18 43 1.488 2.467 1.965 - 1TET H19 44 1.714 2.538 1.899 - 2TET C23 45 1.925 2.021 2.076 - 2TET O3 46 1.991 1.987 2.176 - 2TET C24 47 1.990 2.028 1.943 - 2TET C25 48 1.941 2.114 1.845 - 2TET C26 49 1.997 2.117 1.718 - 2TET C27 50 2.110 2.043 1.676 - 2TET C28 51 2.174 2.064 1.543 - 2TET C29 52 2.315 2.067 1.516 - 2TET C30 53 2.359 2.084 1.381 - 2TET C31 54 2.272 2.103 1.276 - 2TET O4 55 2.329 2.121 1.157 - 2TET C32 56 2.246 2.150 1.049 - 2TET C33 57 2.132 2.099 1.299 - 2TET C34 58 2.091 2.082 1.431 - 2TET C35 59 2.416 2.057 1.630 - 2TET C36 60 2.503 1.943 1.636 - 2TET C37 61 2.597 1.926 1.738 - 2TET C38 62 2.600 2.013 1.845 - 2TET C39 63 2.517 2.130 1.842 - 2TET C40 64 2.421 2.148 1.737 - 2TET C41 65 2.534 2.230 1.947 - 2TET N2 66 2.406 2.243 2.022 - 2TET C42 67 2.561 2.366 1.896 - 2TET C43 68 2.157 1.964 1.774 - 2TET C44 69 2.108 1.960 1.905 - 2TET H20 70 1.858 2.179 1.869 - 2TET H21 71 1.941 2.177 1.648 - 2TET H22 72 2.462 2.106 1.356 - 2TET H23 73 2.176 2.232 1.069 - 2TET H24 74 2.189 2.059 1.026 - 2TET H25 75 2.309 2.176 0.964 - 2TET H26 76 2.051 2.120 1.230 - 2TET H27 77 1.983 2.090 1.447 - 2TET H28 78 2.491 1.865 1.561 - 2TET H29 79 2.664 1.840 1.742 - 2TET H30 80 2.668 1.998 1.929 - 2TET H31 81 2.361 2.239 1.732 - 2TET H32 82 2.615 2.212 2.019 - 2TET H33 83 2.318 2.231 1.972 - 2TET H34 84 2.656 2.373 1.844 - 2TET H35 85 2.565 2.439 1.977 - 2TET H36 86 2.481 2.393 1.827 - 2TET H37 87 2.240 1.900 1.743 - 2TET H38 88 2.153 1.892 1.977 - 3TET C45 89 2.391 2.284 2.154 - 3TET O5 90 2.495 2.299 2.221 - 3TET C46 91 2.258 2.326 2.211 - 3TET C47 92 2.133 2.292 2.155 - 3TET C48 93 2.014 2.342 2.200 - 3TET C49 94 2.009 2.419 2.316 - 3TET C50 95 1.875 2.475 2.350 - 3TET C51 96 1.830 2.493 2.482 - 3TET C52 97 1.719 2.570 2.501 - 3TET C53 98 1.640 2.625 2.401 - 3TET O6 99 1.513 2.683 2.407 - 3TET C54 100 1.456 2.692 2.541 - 3TET C55 101 1.683 2.605 2.273 - 3TET C56 102 1.802 2.532 2.242 - 3TET C57 103 1.897 2.440 2.604 - 3TET C58 104 1.919 2.519 2.716 - 3TET C59 105 1.977 2.471 2.833 - 3TET C60 106 2.030 2.340 2.835 - 3TET C61 107 2.015 2.257 2.720 - 3TET C62 108 1.939 2.306 2.611 - 3TET C63 109 2.057 2.119 2.732 - 3TET N3 110 2.144 2.088 2.619 - 3TET C64 111 1.943 2.023 2.745 - 3TET C65 112 2.130 2.439 2.385 - 3TET C66 113 2.252 2.393 2.334 - 3TET H39 114 2.134 2.231 2.065 - 3TET H40 115 1.922 2.318 2.150 - 3TET H41 116 1.691 2.585 2.605 - 3TET H42 117 1.352 2.726 2.529 - 3TET H43 118 1.507 2.773 2.593 - 3TET H44 119 1.463 2.600 2.600 - 3TET H45 120 1.614 2.640 2.197 - 3TET H46 121 1.826 2.519 2.137 - 3TET H47 122 1.878 2.619 2.721 - 3TET H48 123 1.991 2.518 2.929 - 3TET H49 124 2.069 2.305 2.929 - 3TET H50 125 1.923 2.239 2.527 - 3TET H51 126 2.124 2.117 2.818 - 3TET H52 127 2.142 2.154 2.541 - 3TET H53 128 1.975 1.925 2.712 - 3TET H54 129 1.863 2.054 2.677 - 3TET H55 130 1.899 2.009 2.845 - 3TET H56 131 2.136 2.490 2.481 - 3TET H57 132 2.344 2.416 2.388 - 4TET C67 133 2.228 1.979 2.616 - 4TET O7 134 2.233 1.904 2.716 - 4TET C68 135 2.313 1.945 2.499 - 4TET C69 136 2.272 1.987 2.372 - 4TET C70 137 2.340 1.949 2.252 - 4TET C71 138 2.439 1.850 2.267 - 4TET C72 139 2.503 1.790 2.147 - 4TET C73 140 2.642 1.754 2.125 - 4TET C74 141 2.682 1.682 2.017 - 4TET C75 142 2.588 1.650 1.914 - 4TET O8 143 2.641 1.593 1.795 - 4TET C76 144 2.547 1.546 1.695 - 4TET C77 145 2.456 1.679 1.938 - 4TET C78 146 2.415 1.742 2.053 - 4TET C79 147 2.739 1.814 2.218 - 4TET C80 148 2.840 1.737 2.281 - 4TET C81 149 2.936 1.798 2.362 - 4TET C82 150 2.938 1.938 2.380 - 4TET C83 151 2.849 2.018 2.306 - 4TET C84 152 2.752 1.953 2.222 - 4TET C85 153 2.853 2.164 2.319 - 4TET N4 154 2.728 2.219 2.380 - 4TET C86 155 2.892 2.226 2.183 - 4TET C87 156 2.477 1.805 2.394 - 4TET C88 157 2.412 1.848 2.509 - 4TET H58 158 2.189 2.058 2.374 - 4TET H59 159 2.302 1.979 2.155 - 4TET H60 160 2.788 1.665 1.997 - 4TET H61 161 2.600 1.516 1.604 - 4TET H62 162 2.482 1.629 1.662 - 4TET H63 163 2.497 1.457 1.733 - 4TET H64 164 2.376 1.659 1.867 - 4TET H65 165 2.308 1.756 2.062 - 4TET H66 166 2.842 1.628 2.274 - 4TET H67 167 3.011 1.743 2.420 - 4TET H68 168 3.017 1.987 2.435 - 4TET H69 169 2.682 2.015 2.167 - 4TET H70 170 2.932 2.185 2.390 - 4TET H71 171 2.650 2.243 2.319 - 4TET H72 172 2.833 2.184 2.101 - 4TET H73 173 2.996 2.213 2.155 - 4TET H74 174 2.869 2.333 2.191 - 4TET H75 175 2.550 1.725 2.403 - 4TET H76 176 2.454 1.813 2.603 - 5CAP C89 177 2.019 2.452 1.518 - 5CAP O9 178 1.893 2.401 1.553 - 5CAP H77 179 2.069 2.383 1.448 - 5CAP H78 180 2.090 2.448 1.600 - 5CAP H79 181 2.018 2.548 1.464 - 6CAP C90 182 2.417 2.394 2.693 - 6CAP C91 183 2.553 2.336 2.688 - 6CAP C92 184 2.549 2.197 2.754 - 6CAP C93 185 2.658 2.429 2.756 - 6CAP O10 186 2.587 2.314 2.550 - 6CAP C94 187 2.705 2.255 2.513 - 6CAP O11 188 2.800 2.232 2.592 - 6CAP H80 189 2.389 2.462 2.613 - 6CAP H81 190 2.394 2.440 2.789 - 6CAP H82 191 2.346 2.311 2.692 - 6CAP H83 192 2.511 2.213 2.855 - 6CAP H84 193 2.650 2.159 2.773 - 6CAP H85 194 2.493 2.123 2.697 - 6CAP H86 195 2.612 2.475 2.844 - 6CAP H87 196 2.745 2.377 2.796 - 6CAP H88 197 2.694 2.504 2.685 - 4.36905 4.36905 4.36905 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296000.0 - 197 - 1TET C1 1 1.968 2.349 1.639 - 1TET O1 2 2.039 2.445 1.673 - 1TET C2 3 1.821 2.343 1.680 - 1TET C3 4 1.724 2.267 1.613 - 1TET C4 5 1.585 2.270 1.650 - 1TET C5 6 1.547 2.342 1.762 - 1TET C6 7 1.409 2.351 1.801 - 1TET C7 8 1.364 2.362 1.939 - 1TET C8 9 1.231 2.382 1.965 - 1TET C9 10 1.137 2.410 1.869 - 1TET O2 11 1.007 2.445 1.917 - 1TET C10 12 0.902 2.416 1.824 - 1TET C11 13 1.175 2.401 1.732 - 1TET C12 14 1.312 2.362 1.701 - 1TET C13 15 1.450 2.352 2.061 - 1TET C14 16 1.456 2.450 2.156 - 1TET C15 17 1.532 2.442 2.269 - 1TET C16 18 1.606 2.330 2.295 - 1TET C17 19 1.603 2.219 2.208 - 1TET C18 20 1.529 2.233 2.084 - 1TET C19 21 1.691 2.091 2.226 - 1TET N1 22 1.764 2.082 2.104 - 1TET C20 23 1.602 1.970 2.243 - 1TET C21 24 1.648 2.423 1.825 - 1TET C22 25 1.781 2.422 1.787 - 1TET H1 26 1.750 2.206 1.528 - 1TET H2 27 1.513 2.209 1.597 - 1TET H3 28 1.199 2.388 2.068 - 1TET H4 29 0.810 2.408 1.882 - 1TET H5 30 0.925 2.321 1.775 - 1TET H6 31 0.884 2.499 1.754 - 1TET H7 32 1.104 2.427 1.653 - 1TET H8 33 1.340 2.355 1.595 - 1TET H9 34 1.394 2.540 2.154 - 1TET H10 35 1.525 2.513 2.350 - 1TET H11 36 1.661 2.324 2.388 - 1TET H12 37 1.529 2.155 2.009 - 1TET H13 38 1.761 2.110 2.308 - 1TET H14 39 1.714 2.112 2.020 - 1TET H15 40 1.522 1.976 2.169 - 1TET H16 41 1.561 1.981 2.343 - 1TET H17 42 1.660 1.879 2.225 - 1TET H18 43 1.614 2.486 1.907 - 1TET H19 44 1.852 2.467 1.855 - 2TET C23 45 1.881 2.005 2.095 - 2TET O3 46 1.948 1.998 2.198 - 2TET C24 47 1.944 1.977 1.968 - 2TET C25 48 1.878 2.010 1.852 - 2TET C26 49 1.949 1.996 1.728 - 2TET C27 50 2.081 1.948 1.721 - 2TET C28 51 2.149 1.930 1.590 - 2TET C29 52 2.285 1.942 1.559 - 2TET C30 53 2.329 1.900 1.430 - 2TET C31 54 2.248 1.841 1.335 - 2TET O4 55 2.300 1.820 1.212 - 2TET C32 56 2.233 1.715 1.132 - 2TET C33 57 2.113 1.835 1.364 - 2TET C34 58 2.065 1.879 1.488 - 2TET C35 59 2.378 2.002 1.651 - 2TET C36 60 2.517 1.970 1.647 - 2TET C37 61 2.611 2.032 1.734 - 2TET C38 62 2.565 2.136 1.817 - 2TET C39 63 2.436 2.185 1.808 - 2TET C40 64 2.347 2.114 1.728 - 2TET C41 65 2.402 2.306 1.887 - 2TET N2 66 2.290 2.284 1.980 - 2TET C42 67 2.364 2.414 1.782 - 2TET C43 68 2.139 1.899 1.838 - 2TET C44 69 2.075 1.921 1.959 - 2TET H20 70 1.776 2.045 1.858 - 2TET H21 71 1.907 2.034 1.636 - 2TET H22 72 2.435 1.910 1.402 - 2TET H23 73 2.139 1.749 1.087 - 2TET H24 74 2.202 1.636 1.202 - 2TET H25 75 2.311 1.680 1.065 - 2TET H26 76 2.044 1.789 1.293 - 2TET H27 77 1.959 1.870 1.509 - 2TET H28 78 2.552 1.900 1.572 - 2TET H29 79 2.715 2.003 1.739 - 2TET H30 80 2.636 2.181 1.885 - 2TET H31 81 2.245 2.148 1.717 - 2TET H32 82 2.490 2.345 1.940 - 2TET H33 83 2.202 2.301 1.933 - 2TET H34 84 2.282 2.389 1.714 - 2TET H35 85 2.451 2.453 1.730 - 2TET H36 86 2.327 2.495 1.846 - 2TET H37 87 2.241 1.865 1.829 - 2TET H38 88 2.135 1.906 2.049 - 3TET C45 89 2.299 2.317 2.115 - 3TET O5 90 2.414 2.318 2.152 - 3TET C46 91 2.183 2.347 2.206 - 3TET C47 92 2.056 2.358 2.164 - 3TET C48 93 1.953 2.388 2.254 - 3TET C49 94 1.980 2.416 2.390 - 3TET C50 95 1.872 2.472 2.480 - 3TET C51 96 1.864 2.439 2.620 - 3TET C52 97 1.782 2.515 2.702 - 3TET C53 98 1.708 2.631 2.657 - 3TET O6 99 1.627 2.712 2.730 - 3TET C54 100 1.576 2.666 2.852 - 3TET C55 101 1.720 2.663 2.522 - 3TET C56 102 1.804 2.588 2.434 - 3TET C57 103 1.923 2.315 2.682 - 3TET C58 104 1.970 2.318 2.813 - 3TET C59 105 2.018 2.204 2.876 - 3TET C60 106 2.029 2.086 2.798 - 3TET C61 107 1.974 2.082 2.666 - 3TET C62 108 1.917 2.196 2.614 - 3TET C63 109 1.982 1.952 2.599 - 3TET N3 110 2.086 1.964 2.502 - 3TET C64 111 1.852 1.904 2.538 - 3TET C65 112 2.108 2.398 2.436 - 3TET C66 113 2.204 2.364 2.339 - 3TET H39 114 2.013 2.340 2.065 - 3TET H40 115 1.852 2.388 2.214 - 3TET H41 116 1.767 2.484 2.806 - 3TET H42 117 1.507 2.739 2.896 - 3TET H43 118 1.656 2.648 2.925 - 3TET H44 119 1.528 2.570 2.832 - 3TET H45 120 1.666 2.750 2.486 - 3TET H46 121 1.813 2.627 2.333 - 3TET H47 122 1.973 2.410 2.869 - 3TET H48 123 2.061 2.211 2.976 - 3TET H49 124 2.077 2.000 2.844 - 3TET H50 125 1.875 2.192 2.515 - 3TET H51 126 2.012 1.875 2.671 - 3TET H52 127 2.065 2.012 2.415 - 3TET H53 128 1.816 1.953 2.447 - 3TET H54 129 1.766 1.911 2.605 - 3TET H55 130 1.853 1.799 2.505 - 3TET H56 131 2.126 2.412 2.541 - 3TET H57 132 2.307 2.349 2.371 - 4TET C67 133 2.220 1.927 2.522 - 4TET O7 134 2.246 1.872 2.627 - 4TET C68 135 2.318 1.928 2.412 - 4TET C69 136 2.285 1.973 2.281 - 4TET C70 137 2.380 1.956 2.184 - 4TET C71 138 2.501 1.893 2.197 - 4TET C72 139 2.586 1.859 2.083 - 4TET C73 140 2.725 1.890 2.077 - 4TET C74 141 2.801 1.821 1.981 - 4TET C75 142 2.751 1.741 1.877 - 4TET O8 143 2.837 1.687 1.788 - 4TET C76 144 2.767 1.641 1.671 - 4TET C77 145 2.609 1.719 1.882 - 4TET C78 146 2.526 1.773 1.981 - 4TET C79 147 2.786 1.989 2.175 - 4TET C80 148 2.922 1.966 2.211 - 4TET C81 149 2.998 2.052 2.281 - 4TET C82 150 2.938 2.178 2.317 - 4TET C83 151 2.802 2.208 2.289 - 4TET C84 152 2.732 2.106 2.226 - 4TET C85 153 2.747 2.338 2.329 - 4TET N4 154 2.629 2.318 2.410 - 4TET C86 155 2.719 2.433 2.217 - 4TET C87 156 2.533 1.856 2.328 - 4TET C88 157 2.445 1.876 2.434 - 4TET H58 158 2.183 2.003 2.259 - 4TET H59 159 2.351 1.981 2.082 - 4TET H60 160 2.908 1.833 1.984 - 4TET H61 161 2.721 1.731 1.630 - 4TET H62 162 2.697 1.562 1.698 - 4TET H63 163 2.843 1.600 1.603 - 4TET H64 164 2.562 1.651 1.812 - 4TET H65 165 2.420 1.750 1.972 - 4TET H66 166 2.968 1.872 2.180 - 4TET H67 167 3.104 2.034 2.301 - 4TET H68 168 2.997 2.252 2.370 - 4TET H69 169 2.629 2.127 2.198 - 4TET H70 170 2.825 2.383 2.390 - 4TET H71 171 2.544 2.287 2.362 - 4TET H72 172 2.639 2.406 2.146 - 4TET H73 173 2.812 2.458 2.165 - 4TET H74 174 2.682 2.527 2.257 - 4TET H75 175 2.625 1.799 2.333 - 4TET H76 176 2.466 1.847 2.537 - 5CAP C89 177 2.115 2.302 1.464 - 5CAP O9 178 2.013 2.251 1.560 - 5CAP H77 179 2.101 2.409 1.449 - 5CAP H78 180 2.101 2.257 1.365 - 5CAP H79 181 2.219 2.290 1.496 - 6CAP C90 182 2.474 2.130 2.782 - 6CAP C91 183 2.464 2.272 2.738 - 6CAP C92 184 2.555 2.361 2.826 - 6CAP C93 185 2.324 2.332 2.754 - 6CAP O10 186 2.493 2.287 2.597 - 6CAP C94 187 2.621 2.293 2.544 - 6CAP O11 188 2.728 2.277 2.601 - 6CAP H80 189 2.418 2.064 2.715 - 6CAP H81 190 2.429 2.117 2.882 - 6CAP H82 191 2.580 2.103 2.786 - 6CAP H83 192 2.656 2.320 2.826 - 6CAP H84 193 2.521 2.367 2.930 - 6CAP H85 194 2.555 2.465 2.789 - 6CAP H86 195 2.287 2.322 2.856 - 6CAP H87 196 2.318 2.440 2.737 - 6CAP H88 197 2.254 2.275 2.692 - 4.35558 4.35558 4.35558 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 0.0 - 197 - 1TET C1 1 1.940 2.321 1.694 - 1TET O1 2 2.041 2.329 1.768 - 1TET C2 3 1.810 2.345 1.759 - 1TET C3 4 1.693 2.292 1.700 - 1TET C4 5 1.567 2.324 1.753 - 1TET C5 6 1.557 2.385 1.877 - 1TET C6 7 1.424 2.424 1.931 - 1TET C7 8 1.374 2.389 2.055 - 1TET C8 9 1.248 2.436 2.100 - 1TET C9 10 1.174 2.521 2.018 - 1TET O2 11 1.044 2.545 2.071 - 1TET C10 12 0.952 2.622 1.997 - 1TET C11 13 1.219 2.543 1.890 - 1TET C12 14 1.350 2.510 1.852 - 1TET C13 15 1.458 2.310 2.149 - 1TET C14 16 1.463 2.346 2.285 - 1TET C15 17 1.531 2.271 2.378 - 1TET C16 18 1.600 2.152 2.336 - 1TET C17 19 1.585 2.110 2.209 - 1TET C18 20 1.522 2.189 2.115 - 1TET C19 21 1.639 1.973 2.178 - 1TET N1 22 1.746 1.990 2.072 - 1TET C20 23 1.525 1.877 2.127 - 1TET C21 24 1.674 2.423 1.949 - 1TET C22 25 1.798 2.409 1.884 - 1TET H1 26 1.695 2.239 1.605 - 1TET H2 27 1.481 2.302 1.691 - 1TET H3 28 1.225 2.404 2.201 - 1TET H4 29 0.987 2.725 1.985 - 1TET H5 30 0.856 2.626 2.050 - 1TET H6 31 0.944 2.582 1.896 - 1TET H7 32 1.159 2.602 1.820 - 1TET H8 33 1.394 2.543 1.759 - 1TET H9 34 1.418 2.441 2.312 - 1TET H10 35 1.538 2.304 2.481 - 1TET H11 36 1.651 2.089 2.409 - 1TET H12 37 1.512 2.163 2.010 - 1TET H13 38 1.688 1.932 2.267 - 1TET H14 39 1.715 1.981 1.975 - 1TET H15 40 1.458 1.853 2.210 - 1TET H16 41 1.582 1.790 2.095 - 1TET H17 42 1.471 1.921 2.043 - 1TET H18 43 1.672 2.477 2.043 - 1TET H19 44 1.893 2.435 1.928 - 2TET C23 45 1.883 1.974 2.078 - 2TET O3 46 1.935 1.951 2.189 - 2TET C24 47 1.956 1.982 1.946 - 2TET C25 48 1.897 2.020 1.824 - 2TET C26 49 1.959 1.984 1.706 - 2TET C27 50 2.086 1.924 1.705 - 2TET C28 51 2.159 1.903 1.577 - 2TET C29 52 2.293 1.933 1.555 - 2TET C30 53 2.346 1.901 1.425 - 2TET C31 54 2.263 1.847 1.324 - 2TET O4 55 2.323 1.824 1.200 - 2TET C32 56 2.260 1.735 1.109 - 2TET C33 57 2.132 1.817 1.354 - 2TET C34 58 2.076 1.852 1.472 - 2TET C35 59 2.394 2.000 1.650 - 2TET C36 60 2.532 1.962 1.657 - 2TET C37 61 2.625 2.038 1.733 - 2TET C38 62 2.584 2.153 1.802 - 2TET C39 63 2.449 2.185 1.799 - 2TET C40 64 2.353 2.114 1.724 - 2TET C41 65 2.401 2.311 1.873 - 2TET N2 66 2.276 2.279 1.954 - 2TET C42 67 2.358 2.423 1.776 - 2TET C43 68 2.146 1.894 1.829 - 2TET C44 69 2.078 1.916 1.946 - 2TET H20 70 1.795 2.055 1.814 - 2TET H21 71 1.910 2.016 1.614 - 2TET H22 72 2.449 1.919 1.397 - 2TET H23 73 2.216 1.652 1.165 - 2TET H24 74 2.328 1.701 1.029 - 2TET H25 75 2.181 1.793 1.061 - 2TET H26 76 2.058 1.786 1.280 - 2TET H27 77 1.968 1.841 1.481 - 2TET H28 78 2.573 1.875 1.606 - 2TET H29 79 2.729 2.006 1.738 - 2TET H30 80 2.649 2.215 1.862 - 2TET H31 81 2.252 2.152 1.724 - 2TET H32 82 2.482 2.346 1.937 - 2TET H33 83 2.184 2.302 1.918 - 2TET H34 84 2.449 2.446 1.719 - 2TET H35 85 2.321 2.511 1.829 - 2TET H36 86 2.284 2.378 1.709 - 2TET H37 87 2.248 1.859 1.834 - 2TET H38 88 2.125 1.881 2.038 - 3TET C45 89 2.282 2.268 2.092 - 3TET O5 90 2.389 2.260 2.158 - 3TET C46 91 2.168 2.315 2.167 - 3TET C47 92 2.039 2.301 2.124 - 3TET C48 93 1.931 2.342 2.199 - 3TET C49 94 1.942 2.407 2.324 - 3TET C50 95 1.824 2.460 2.391 - 3TET C51 96 1.792 2.442 2.530 - 3TET C52 97 1.684 2.514 2.586 - 3TET C53 98 1.609 2.606 2.512 - 3TET O6 99 1.507 2.677 2.574 - 3TET C54 100 1.430 2.765 2.499 - 3TET C55 101 1.649 2.630 2.378 - 3TET C56 102 1.756 2.560 2.316 - 3TET C57 103 1.864 2.349 2.615 - 3TET C58 104 1.913 2.385 2.737 - 3TET C59 105 1.984 2.304 2.821 - 3TET C60 106 2.027 2.175 2.769 - 3TET C61 107 1.974 2.128 2.650 - 3TET C62 108 1.894 2.217 2.573 - 3TET C63 109 2.008 1.988 2.620 - 3TET N3 110 2.114 1.985 2.518 - 3TET C64 111 1.887 1.915 2.565 - 3TET C65 112 2.074 2.418 2.370 - 3TET C66 113 2.182 2.375 2.299 - 3TET H39 114 2.042 2.260 2.023 - 3TET H40 115 1.831 2.333 2.159 - 3TET H41 116 1.670 2.504 2.693 - 3TET H42 117 1.485 2.843 2.446 - 3TET H43 118 1.356 2.815 2.563 - 3TET H44 119 1.372 2.705 2.428 - 3TET H45 120 1.592 2.697 2.315 - 3TET H46 121 1.785 2.592 2.217 - 3TET H47 122 1.882 2.484 2.769 - 3TET H48 123 2.017 2.331 2.921 - 3TET H49 124 2.089 2.111 2.831 - 3TET H50 125 1.855 2.198 2.473 - 3TET H51 126 2.038 1.932 2.708 - 3TET H52 127 2.091 2.008 2.422 - 3TET H53 128 1.800 1.936 2.628 - 3TET H54 129 1.899 1.806 2.562 - 3TET H55 130 1.856 1.948 2.465 - 3TET H56 131 2.093 2.454 2.470 - 3TET H57 132 2.278 2.387 2.348 - 4TET C67 133 2.242 1.928 2.533 - 4TET O7 134 2.282 1.888 2.642 - 4TET C68 135 2.331 1.917 2.415 - 4TET C69 136 2.289 1.941 2.284 - 4TET C70 137 2.378 1.918 2.179 - 4TET C71 138 2.506 1.878 2.201 - 4TET C72 139 2.608 1.862 2.085 - 4TET C73 140 2.747 1.903 2.092 - 4TET C74 141 2.836 1.849 1.999 - 4TET C75 142 2.789 1.763 1.897 - 4TET O8 143 2.891 1.715 1.813 - 4TET C76 144 2.853 1.641 1.700 - 4TET C77 145 2.653 1.729 1.889 - 4TET C78 146 2.564 1.779 1.981 - 4TET C79 147 2.800 2.004 2.192 - 4TET C80 148 2.933 1.994 2.248 - 4TET C81 149 2.983 2.092 2.330 - 4TET C82 150 2.896 2.201 2.366 - 4TET C83 151 2.768 2.212 2.311 - 4TET C84 152 2.722 2.113 2.224 - 4TET C85 153 2.689 2.328 2.350 - 4TET N4 154 2.557 2.296 2.386 - 4TET C86 155 2.691 2.431 2.239 - 4TET C87 156 2.550 1.854 2.326 - 4TET C88 157 2.458 1.874 2.434 - 4TET H58 158 2.189 1.969 2.254 - 4TET H59 159 2.352 1.941 2.076 - 4TET H60 160 2.942 1.871 2.007 - 4TET H61 161 2.819 1.546 1.743 - 4TET H62 162 2.942 1.626 1.638 - 4TET H63 163 2.783 1.686 1.630 - 4TET H64 164 2.619 1.664 1.809 - 4TET H65 165 2.460 1.748 1.976 - 4TET H66 166 2.991 1.909 2.214 - 4TET H67 167 3.086 2.079 2.366 - 4TET H68 168 2.938 2.267 2.441 - 4TET H69 169 2.626 2.125 2.175 - 4TET H70 170 2.735 2.377 2.436 - 4TET H71 171 2.494 2.279 2.309 - 4TET H72 172 2.790 2.476 2.228 - 4TET H73 173 2.618 2.510 2.252 - 4TET H74 174 2.659 2.384 2.146 - 4TET H75 175 2.646 1.810 2.350 - 4TET H76 176 2.496 1.860 2.535 - 5CAP C89 177 2.070 2.271 1.507 - 5CAP O9 178 1.941 2.288 1.561 - 5CAP H77 179 2.117 2.183 1.551 - 5CAP H78 180 2.125 2.364 1.522 - 5CAP H79 181 2.061 2.253 1.400 - 6CAP C90 182 2.688 2.272 2.827 - 6CAP C91 183 2.561 2.244 2.751 - 6CAP C92 184 2.445 2.321 2.817 - 6CAP C93 185 2.530 2.100 2.748 - 6CAP O10 186 2.592 2.297 2.617 - 6CAP C94 187 2.511 2.267 2.510 - 6CAP O11 188 2.392 2.244 2.521 - 6CAP H80 189 2.682 2.264 2.936 - 6CAP H81 190 2.735 2.367 2.799 - 6CAP H82 191 2.765 2.194 2.810 - 6CAP H83 192 2.444 2.285 2.920 - 6CAP H84 193 2.349 2.298 2.769 - 6CAP H85 194 2.454 2.428 2.799 - 6CAP H86 195 2.547 2.047 2.841 - 6CAP H87 196 2.424 2.088 2.725 - 6CAP H88 197 2.592 2.052 2.673 - 4.33252 4.33252 4.33252 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2000.0 - 197 - 1TET C1 1 1.990 2.372 1.757 - 1TET O1 2 2.073 2.359 1.842 - 1TET C2 3 1.848 2.383 1.799 - 1TET C3 4 1.742 2.349 1.710 - 1TET C4 5 1.609 2.349 1.754 - 1TET C5 6 1.568 2.390 1.879 - 1TET C6 7 1.428 2.421 1.902 - 1TET C7 8 1.359 2.381 2.015 - 1TET C8 9 1.224 2.398 2.029 - 1TET C9 10 1.148 2.455 1.926 - 1TET O2 11 1.013 2.457 1.947 - 1TET C10 12 0.926 2.519 1.848 - 1TET C11 13 1.214 2.489 1.808 - 1TET C12 14 1.356 2.471 1.796 - 1TET C13 15 1.425 2.325 2.135 - 1TET C14 16 1.399 2.378 2.262 - 1TET C15 17 1.465 2.330 2.372 - 1TET C16 18 1.561 2.223 2.359 - 1TET C17 19 1.583 2.160 2.233 - 1TET C18 20 1.511 2.207 2.126 - 1TET C19 21 1.662 2.036 2.214 - 1TET N1 22 1.740 2.039 2.094 - 1TET C20 23 1.567 1.914 2.205 - 1TET C21 24 1.672 2.433 1.964 - 1TET C22 25 1.807 2.433 1.921 - 1TET H1 26 1.772 2.313 1.612 - 1TET H2 27 1.537 2.311 1.682 - 1TET H3 28 1.166 2.360 2.113 - 1TET H4 29 0.961 2.622 1.837 - 1TET H5 30 0.823 2.527 1.883 - 1TET H6 31 0.935 2.472 1.748 - 1TET H7 32 1.160 2.536 1.728 - 1TET H8 33 1.403 2.488 1.700 - 1TET H9 34 1.330 2.459 2.284 - 1TET H10 35 1.442 2.373 2.469 - 1TET H11 36 1.610 2.180 2.446 - 1TET H12 37 1.538 2.172 2.027 - 1TET H13 38 1.727 2.034 2.302 - 1TET H14 39 1.704 2.082 2.010 - 1TET H15 40 1.525 1.890 2.302 - 1TET H16 41 1.624 1.833 2.160 - 1TET H17 42 1.485 1.939 2.137 - 1TET H18 43 1.646 2.477 2.059 - 1TET H19 44 1.883 2.473 1.987 - 2TET C23 45 1.863 1.977 2.086 - 2TET O3 46 1.911 1.925 2.187 - 2TET C24 47 1.942 1.986 1.961 - 2TET C25 48 1.887 2.045 1.843 - 2TET C26 49 1.956 2.048 1.723 - 2TET C27 50 2.083 1.992 1.711 - 2TET C28 51 2.156 1.980 1.581 - 2TET C29 52 2.296 2.001 1.565 - 2TET C30 53 2.354 1.988 1.437 - 2TET C31 54 2.277 1.951 1.322 - 2TET O4 55 2.329 1.932 1.196 - 2TET C32 56 2.463 1.972 1.178 - 2TET C33 57 2.139 1.924 1.335 - 2TET C34 58 2.082 1.947 1.463 - 2TET C35 59 2.390 2.040 1.671 - 2TET C36 60 2.508 1.965 1.691 - 2TET C37 61 2.602 1.997 1.790 - 2TET C38 62 2.574 2.111 1.873 - 2TET C39 63 2.452 2.179 1.864 - 2TET C40 64 2.362 2.141 1.761 - 2TET C41 65 2.431 2.292 1.966 - 2TET N2 66 2.297 2.277 2.027 - 2TET C42 67 2.437 2.428 1.897 - 2TET C43 68 2.141 1.934 1.832 - 2TET C44 69 2.071 1.930 1.950 - 2TET H20 70 1.786 2.087 1.833 - 2TET H21 71 1.910 2.095 1.637 - 2TET H22 72 2.459 2.011 1.428 - 2TET H23 73 2.524 1.920 1.253 - 2TET H24 74 2.475 2.079 1.192 - 2TET H25 75 2.496 1.944 1.077 - 2TET H26 76 2.077 1.887 1.255 - 2TET H27 77 1.977 1.919 1.466 - 2TET H28 78 2.519 1.875 1.633 - 2TET H29 79 2.689 1.934 1.795 - 2TET H30 80 2.641 2.147 1.950 - 2TET H31 81 2.268 2.194 1.762 - 2TET H32 82 2.512 2.288 2.039 - 2TET H33 83 2.218 2.327 1.985 - 2TET H34 84 2.432 2.511 1.968 - 2TET H35 85 2.355 2.433 1.824 - 2TET H36 86 2.529 2.431 1.836 - 2TET H37 87 2.241 1.892 1.820 - 2TET H38 88 2.118 1.889 2.039 - 3TET C45 89 2.275 2.220 2.156 - 3TET O5 90 2.369 2.168 2.214 - 3TET C46 91 2.151 2.251 2.238 - 3TET C47 92 2.019 2.283 2.186 - 3TET C48 93 1.913 2.314 2.276 - 3TET C49 94 1.936 2.323 2.410 - 3TET C50 95 1.831 2.380 2.492 - 3TET C51 96 1.805 2.332 2.627 - 3TET C52 97 1.715 2.405 2.705 - 3TET C53 98 1.649 2.515 2.656 - 3TET O6 99 1.554 2.570 2.738 - 3TET C54 100 1.554 2.717 2.737 - 3TET C55 101 1.678 2.563 2.527 - 3TET C56 102 1.769 2.496 2.446 - 3TET C57 103 1.853 2.203 2.681 - 3TET C58 104 1.894 2.203 2.818 - 3TET C59 105 1.931 2.091 2.880 - 3TET C60 106 1.934 1.967 2.809 - 3TET C61 107 1.883 1.962 2.685 - 3TET C62 108 1.851 2.082 2.611 - 3TET C63 109 1.871 1.834 2.611 - 3TET N3 110 1.982 1.824 2.517 - 3TET C64 111 1.740 1.796 2.542 - 3TET C65 112 2.061 2.298 2.463 - 3TET C66 113 2.167 2.258 2.379 - 3TET H39 114 1.997 2.278 2.080 - 3TET H40 115 1.817 2.332 2.232 - 3TET H41 116 1.680 2.375 2.803 - 3TET H42 117 1.514 2.755 2.831 - 3TET H43 118 1.494 2.750 2.651 - 3TET H44 119 1.658 2.751 2.726 - 3TET H45 120 1.623 2.648 2.488 - 3TET H46 121 1.802 2.532 2.349 - 3TET H47 122 1.902 2.295 2.876 - 3TET H48 123 1.962 2.098 2.985 - 3TET H49 124 1.954 1.871 2.857 - 3TET H50 125 1.821 2.076 2.507 - 3TET H51 126 1.878 1.761 2.691 - 3TET H52 127 2.001 1.904 2.455 - 3TET H53 128 1.744 1.719 2.465 - 3TET H54 129 1.695 1.885 2.499 - 3TET H55 130 1.677 1.760 2.623 - 3TET H56 131 2.083 2.297 2.569 - 3TET H57 132 2.263 2.239 2.424 - 4TET C67 133 2.084 1.726 2.527 - 4TET O7 134 2.076 1.644 2.622 - 4TET C68 135 2.199 1.719 2.432 - 4TET C69 136 2.232 1.823 2.345 - 4TET C70 137 2.340 1.817 2.257 - 4TET C71 138 2.422 1.699 2.246 - 4TET C72 139 2.537 1.698 2.159 - 4TET C73 140 2.643 1.791 2.162 - 4TET C74 141 2.738 1.789 2.068 - 4TET C75 142 2.741 1.695 1.966 - 4TET O8 143 2.853 1.707 1.885 - 4TET C76 144 2.856 1.629 1.765 - 4TET C77 145 2.636 1.607 1.960 - 4TET C78 146 2.533 1.603 2.055 - 4TET C79 147 2.659 1.881 2.273 - 4TET C80 148 2.686 1.826 2.396 - 4TET C81 149 2.734 1.909 2.496 - 4TET C82 150 2.747 2.052 2.479 - 4TET C83 151 2.724 2.106 2.353 - 4TET C84 152 2.680 2.020 2.253 - 4TET C85 153 2.754 2.254 2.317 - 4TET N4 154 2.636 2.313 2.257 - 4TET C86 155 2.876 2.260 2.227 - 4TET C87 156 2.389 1.592 2.329 - 4TET C88 157 2.283 1.602 2.420 - 4TET H58 158 2.175 1.915 2.341 - 4TET H59 159 2.361 1.904 2.195 - 4TET H60 160 2.822 1.857 2.082 - 4TET H61 161 2.956 1.620 1.722 - 4TET H62 162 2.789 1.670 1.690 - 4TET H63 163 2.818 1.529 1.786 - 4TET H64 164 2.630 1.540 1.875 - 4TET H65 165 2.455 1.531 2.036 - 4TET H66 166 2.682 1.719 2.413 - 4TET H67 167 2.761 1.858 2.588 - 4TET H68 168 2.774 2.113 2.564 - 4TET H69 169 2.656 2.063 2.155 - 4TET H70 170 2.782 2.304 2.410 - 4TET H71 171 2.554 2.252 2.244 - 4TET H72 172 2.956 2.195 2.263 - 4TET H73 173 2.905 2.366 2.216 - 4TET H74 174 2.847 2.232 2.126 - 4TET H75 175 2.462 1.511 2.339 - 4TET H76 176 2.269 1.523 2.493 - 5CAP C89 177 2.144 2.425 1.577 - 5CAP O9 178 2.019 2.369 1.623 - 5CAP H77 179 2.169 2.523 1.618 - 5CAP H78 180 2.145 2.446 1.470 - 5CAP H79 181 2.228 2.360 1.601 - 6CAP C90 182 2.819 2.734 2.339 - 6CAP C91 183 2.686 2.676 2.302 - 6CAP C92 184 2.652 2.727 2.159 - 6CAP C93 185 2.572 2.719 2.408 - 6CAP O10 186 2.708 2.534 2.300 - 6CAP C94 187 2.609 2.452 2.266 - 6CAP O11 188 2.494 2.481 2.238 - 6CAP H80 189 2.816 2.840 2.366 - 6CAP H81 190 2.891 2.715 2.258 - 6CAP H82 191 2.851 2.687 2.432 - 6CAP H83 192 2.674 2.834 2.149 - 6CAP H84 193 2.546 2.725 2.134 - 6CAP H85 194 2.708 2.669 2.085 - 6CAP H86 195 2.472 2.680 2.387 - 6CAP H87 196 2.597 2.695 2.512 - 6CAP H88 197 2.561 2.828 2.405 - 4.36063 4.36063 4.36063 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4000.0 - 197 - 1TET C1 1 1.911 2.334 1.633 - 1TET O1 2 2.002 2.368 1.705 - 1TET C2 3 1.775 2.335 1.680 - 1TET C3 4 1.687 2.241 1.629 - 1TET C4 5 1.558 2.239 1.674 - 1TET C5 6 1.518 2.313 1.780 - 1TET C6 7 1.377 2.304 1.833 - 1TET C7 8 1.341 2.318 1.972 - 1TET C8 9 1.209 2.303 2.006 - 1TET C9 10 1.106 2.305 1.911 - 1TET O2 11 0.977 2.315 1.954 - 1TET C10 12 0.898 2.416 1.893 - 1TET C11 13 1.146 2.298 1.780 - 1TET C12 14 1.271 2.297 1.735 - 1TET C13 15 1.436 2.327 2.082 - 1TET C14 16 1.435 2.443 2.164 - 1TET C15 17 1.519 2.438 2.279 - 1TET C16 18 1.600 2.325 2.300 - 1TET C17 19 1.611 2.215 2.216 - 1TET C18 20 1.527 2.222 2.106 - 1TET C19 21 1.709 2.105 2.245 - 1TET N1 22 1.804 2.094 2.132 - 1TET C20 23 1.639 1.973 2.280 - 1TET C21 24 1.604 2.401 1.832 - 1TET C22 25 1.735 2.423 1.779 - 1TET H1 26 1.706 2.180 1.540 - 1TET H2 27 1.485 2.166 1.641 - 1TET H3 28 1.175 2.299 2.110 - 1TET H4 29 0.949 2.512 1.879 - 1TET H5 30 0.810 2.440 1.954 - 1TET H6 31 0.857 2.381 1.799 - 1TET H7 32 1.063 2.301 1.711 - 1TET H8 33 1.294 2.296 1.628 - 1TET H9 34 1.364 2.525 2.152 - 1TET H10 35 1.526 2.522 2.348 - 1TET H11 36 1.659 2.318 2.391 - 1TET H12 37 1.529 2.135 2.041 - 1TET H13 38 1.760 2.143 2.335 - 1TET H14 39 1.776 2.145 2.048 - 1TET H15 40 1.708 1.889 2.267 - 1TET H16 41 1.554 1.966 2.211 - 1TET H17 42 1.602 1.984 2.383 - 1TET H18 43 1.577 2.465 1.916 - 1TET H19 44 1.802 2.500 1.818 - 2TET C23 45 1.915 2.012 2.122 - 2TET O3 46 1.972 1.972 2.224 - 2TET C24 47 1.965 1.998 1.985 - 2TET C25 48 1.888 2.042 1.871 - 2TET C26 49 1.943 2.029 1.747 - 2TET C27 50 2.065 1.971 1.723 - 2TET C28 51 2.118 1.966 1.583 - 2TET C29 52 2.251 1.990 1.542 - 2TET C30 53 2.291 1.961 1.415 - 2TET C31 54 2.205 1.910 1.315 - 2TET O4 55 2.245 1.886 1.190 - 2TET C32 56 2.388 1.890 1.164 - 2TET C33 57 2.073 1.889 1.348 - 2TET C34 58 2.032 1.914 1.482 - 2TET C35 59 2.354 2.042 1.632 - 2TET C36 60 2.483 1.989 1.630 - 2TET C37 61 2.580 2.044 1.715 - 2TET C38 62 2.559 2.154 1.804 - 2TET C39 63 2.431 2.213 1.798 - 2TET C40 64 2.330 2.149 1.721 - 2TET C41 65 2.413 2.335 1.874 - 2TET N2 66 2.303 2.336 1.966 - 2TET C42 67 2.394 2.445 1.775 - 2TET C43 68 2.139 1.929 1.834 - 2TET C44 69 2.092 1.945 1.962 - 2TET H20 70 1.787 2.080 1.882 - 2TET H21 71 1.889 2.058 1.657 - 2TET H22 72 2.397 1.965 1.393 - 2TET H23 73 2.437 1.984 1.189 - 2TET H24 74 2.391 1.878 1.055 - 2TET H25 75 2.430 1.806 1.220 - 2TET H26 76 2.021 1.841 1.267 - 2TET H27 77 1.928 1.889 1.500 - 2TET H28 78 2.508 1.902 1.570 - 2TET H29 79 2.678 1.999 1.729 - 2TET H30 80 2.644 2.186 1.865 - 2TET H31 81 2.234 2.200 1.721 - 2TET H32 82 2.504 2.360 1.930 - 2TET H33 83 2.218 2.381 1.934 - 2TET H34 84 2.375 2.544 1.815 - 2TET H35 85 2.317 2.422 1.702 - 2TET H36 86 2.486 2.448 1.713 - 2TET H37 87 2.233 1.878 1.816 - 2TET H38 88 2.144 1.905 2.049 - 3TET C45 89 2.320 2.322 2.100 - 3TET O5 90 2.428 2.292 2.142 - 3TET C46 91 2.206 2.344 2.194 - 3TET C47 92 2.071 2.339 2.159 - 3TET C48 93 1.966 2.385 2.243 - 3TET C49 94 1.999 2.423 2.372 - 3TET C50 95 1.894 2.489 2.458 - 3TET C51 96 1.861 2.459 2.594 - 3TET C52 97 1.762 2.533 2.656 - 3TET C53 98 1.698 2.637 2.587 - 3TET O6 99 1.594 2.697 2.656 - 3TET C54 100 1.542 2.824 2.605 - 3TET C55 101 1.721 2.659 2.450 - 3TET C56 102 1.822 2.587 2.389 - 3TET C57 103 1.913 2.345 2.673 - 3TET C58 104 1.948 2.362 2.810 - 3TET C59 105 1.989 2.247 2.885 - 3TET C60 106 2.011 2.123 2.823 - 3TET C61 107 1.985 2.111 2.686 - 3TET C62 108 1.937 2.221 2.615 - 3TET C63 109 2.005 1.972 2.628 - 3TET N3 110 2.108 1.982 2.527 - 3TET C64 111 1.880 1.918 2.564 - 3TET C65 112 2.133 2.411 2.418 - 3TET C66 113 2.236 2.379 2.331 - 3TET H39 114 2.057 2.303 2.058 - 3TET H40 115 1.869 2.397 2.195 - 3TET H41 116 1.735 2.524 2.760 - 3TET H42 117 1.470 2.813 2.524 - 3TET H43 118 1.628 2.890 2.584 - 3TET H44 119 1.484 2.878 2.681 - 3TET H45 120 1.670 2.736 2.395 - 3TET H46 121 1.855 2.614 2.289 - 3TET H47 122 1.942 2.458 2.861 - 3TET H48 123 2.011 2.274 2.986 - 3TET H49 124 2.051 2.032 2.865 - 3TET H50 125 1.924 2.215 2.507 - 3TET H51 126 2.032 1.902 2.708 - 3TET H52 127 2.099 2.054 2.456 - 3TET H53 128 1.860 1.968 2.470 - 3TET H54 129 1.801 1.949 2.633 - 3TET H55 130 1.879 1.809 2.555 - 3TET H56 131 2.175 2.441 2.513 - 3TET H57 132 2.337 2.391 2.366 - 4TET C67 133 2.224 1.902 2.525 - 4TET O7 134 2.244 1.821 2.614 - 4TET C68 135 2.317 1.898 2.410 - 4TET C69 136 2.298 1.982 2.293 - 4TET C70 137 2.375 1.954 2.186 - 4TET C71 138 2.482 1.871 2.182 - 4TET C72 139 2.565 1.849 2.061 - 4TET C73 140 2.703 1.872 2.057 - 4TET C74 141 2.773 1.814 1.946 - 4TET C75 142 2.707 1.742 1.848 - 4TET O8 143 2.775 1.697 1.740 - 4TET C76 144 2.772 1.553 1.743 - 4TET C77 145 2.571 1.741 1.851 - 4TET C78 146 2.494 1.784 1.953 - 4TET C79 147 2.768 1.950 2.163 - 4TET C80 148 2.890 1.905 2.225 - 4TET C81 149 2.949 1.975 2.323 - 4TET C82 150 2.895 2.090 2.374 - 4TET C83 151 2.780 2.145 2.312 - 4TET C84 152 2.714 2.074 2.208 - 4TET C85 153 2.723 2.277 2.358 - 4TET N4 154 2.581 2.257 2.385 - 4TET C86 155 2.739 2.400 2.267 - 4TET C87 156 2.507 1.792 2.296 - 4TET C88 157 2.423 1.807 2.408 - 4TET H58 158 2.221 2.059 2.285 - 4TET H59 159 2.361 2.011 2.095 - 4TET H60 160 2.881 1.824 1.941 - 4TET H61 161 2.673 1.517 1.713 - 4TET H62 162 2.792 1.513 1.843 - 4TET H63 163 2.846 1.512 1.675 - 4TET H64 164 2.527 1.682 1.771 - 4TET H65 165 2.388 1.763 1.943 - 4TET H66 166 2.931 1.809 2.193 - 4TET H67 167 3.041 1.937 2.368 - 4TET H68 168 2.943 2.141 2.457 - 4TET H69 169 2.623 2.122 2.173 - 4TET H70 170 2.780 2.291 2.451 - 4TET H71 171 2.512 2.236 2.313 - 4TET H72 172 2.846 2.416 2.250 - 4TET H73 173 2.696 2.492 2.307 - 4TET H74 174 2.686 2.380 2.174 - 4TET H75 175 2.584 1.715 2.295 - 4TET H76 176 2.441 1.743 2.495 - 5CAP C89 177 2.052 2.273 1.445 - 5CAP O9 178 1.924 2.288 1.507 - 5CAP H77 179 2.118 2.232 1.523 - 5CAP H78 180 2.087 2.371 1.417 - 5CAP H79 181 2.048 2.199 1.364 - 6CAP C90 182 2.440 2.337 2.788 - 6CAP C91 183 2.558 2.252 2.750 - 6CAP C92 184 2.516 2.107 2.771 - 6CAP C93 185 2.667 2.296 2.843 - 6CAP O10 186 2.607 2.282 2.613 - 6CAP C94 187 2.532 2.248 2.513 - 6CAP O11 188 2.418 2.215 2.506 - 6CAP H80 189 2.421 2.341 2.895 - 6CAP H81 190 2.349 2.315 2.730 - 6CAP H82 191 2.468 2.441 2.766 - 6CAP H83 192 2.429 2.070 2.718 - 6CAP H84 193 2.489 2.092 2.877 - 6CAP H85 194 2.597 2.042 2.739 - 6CAP H86 195 2.647 2.279 2.949 - 6CAP H87 196 2.761 2.240 2.830 - 6CAP H88 197 2.697 2.401 2.835 - 4.35251 4.35251 4.35251 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6000.0 - 197 - 1TET C1 1 1.945 2.356 1.675 - 1TET O1 2 2.035 2.381 1.758 - 1TET C2 3 1.806 2.348 1.724 - 1TET C3 4 1.706 2.291 1.649 - 1TET C4 5 1.574 2.291 1.693 - 1TET C5 6 1.536 2.353 1.816 - 1TET C6 7 1.395 2.376 1.862 - 1TET C7 8 1.345 2.370 1.991 - 1TET C8 9 1.209 2.412 2.015 - 1TET C9 10 1.128 2.463 1.919 - 1TET O2 11 1.005 2.508 1.961 - 1TET C10 12 0.919 2.559 1.855 - 1TET C11 13 1.174 2.458 1.790 - 1TET C12 14 1.306 2.417 1.760 - 1TET C13 15 1.415 2.321 2.112 - 1TET C14 16 1.403 2.391 2.231 - 1TET C15 17 1.460 2.344 2.355 - 1TET C16 18 1.535 2.233 2.354 - 1TET C17 19 1.562 2.168 2.236 - 1TET C18 20 1.501 2.214 2.115 - 1TET C19 21 1.659 2.056 2.232 - 1TET N1 22 1.744 2.066 2.103 - 1TET C20 23 1.586 1.920 2.213 - 1TET C21 24 1.637 2.402 1.895 - 1TET C22 25 1.772 2.398 1.848 - 1TET H1 26 1.717 2.250 1.550 - 1TET H2 27 1.499 2.248 1.627 - 1TET H3 28 1.168 2.413 2.117 - 1TET H4 29 0.818 2.572 1.894 - 1TET H5 30 0.906 2.487 1.775 - 1TET H6 31 0.956 2.657 1.821 - 1TET H7 32 1.121 2.498 1.704 - 1TET H8 33 1.340 2.437 1.659 - 1TET H9 34 1.360 2.491 2.231 - 1TET H10 35 1.438 2.395 2.448 - 1TET H11 36 1.580 2.193 2.445 - 1TET H12 37 1.517 2.165 2.020 - 1TET H13 38 1.721 2.062 2.321 - 1TET H14 39 1.700 2.070 2.012 - 1TET H15 40 1.523 1.917 2.124 - 1TET H16 41 1.529 1.896 2.305 - 1TET H17 42 1.660 1.841 2.199 - 1TET H18 43 1.611 2.425 1.997 - 1TET H19 44 1.848 2.432 1.919 - 2TET C23 45 1.879 2.026 2.102 - 2TET O3 46 1.944 2.009 2.206 - 2TET C24 47 1.952 2.001 1.974 - 2TET C25 48 1.901 2.046 1.853 - 2TET C26 49 1.971 2.013 1.737 - 2TET C27 50 2.086 1.936 1.737 - 2TET C28 51 2.143 1.896 1.608 - 2TET C29 52 2.279 1.913 1.582 - 2TET C30 53 2.328 1.875 1.460 - 2TET C31 54 2.250 1.813 1.359 - 2TET O4 55 2.288 1.763 1.239 - 2TET C32 56 2.424 1.770 1.199 - 2TET C33 57 2.118 1.790 1.390 - 2TET C34 58 2.063 1.833 1.511 - 2TET C35 59 2.371 1.996 1.667 - 2TET C36 60 2.504 1.945 1.685 - 2TET C37 61 2.588 2.018 1.764 - 2TET C38 62 2.548 2.143 1.814 - 2TET C39 63 2.422 2.193 1.800 - 2TET C40 64 2.335 2.119 1.724 - 2TET C41 65 2.391 2.322 1.872 - 2TET N2 66 2.264 2.312 1.952 - 2TET C42 67 2.377 2.447 1.775 - 2TET C43 68 2.142 1.899 1.858 - 2TET C44 69 2.073 1.932 1.969 - 2TET H20 70 1.808 2.100 1.860 - 2TET H21 71 1.934 2.048 1.641 - 2TET H22 72 2.432 1.892 1.434 - 2TET H23 73 2.491 1.729 1.275 - 2TET H24 74 2.449 1.871 1.165 - 2TET H25 75 2.433 1.713 1.106 - 2TET H26 76 2.058 1.733 1.320 - 2TET H27 77 1.959 1.830 1.540 - 2TET H28 78 2.534 1.854 1.634 - 2TET H29 79 2.691 1.989 1.782 - 2TET H30 80 2.628 2.188 1.872 - 2TET H31 81 2.232 2.155 1.713 - 2TET H32 82 2.474 2.336 1.941 - 2TET H33 83 2.174 2.338 1.912 - 2TET H34 84 2.318 2.418 1.687 - 2TET H35 85 2.477 2.484 1.750 - 2TET H36 86 2.323 2.531 1.821 - 2TET H37 87 2.230 1.837 1.854 - 2TET H38 88 2.118 1.896 2.062 - 3TET C45 89 2.274 2.307 2.086 - 3TET O5 90 2.388 2.274 2.131 - 3TET C46 91 2.166 2.350 2.172 - 3TET C47 92 2.035 2.338 2.136 - 3TET C48 93 1.928 2.393 2.208 - 3TET C49 94 1.949 2.444 2.331 - 3TET C50 95 1.840 2.488 2.416 - 3TET C51 96 1.835 2.466 2.559 - 3TET C52 97 1.739 2.521 2.635 - 3TET C53 98 1.641 2.610 2.580 - 3TET O6 99 1.538 2.674 2.646 - 3TET C54 100 1.559 2.700 2.789 - 3TET C55 101 1.637 2.628 2.439 - 3TET C56 102 1.737 2.570 2.356 - 3TET C57 103 1.927 2.387 2.630 - 3TET C58 104 1.992 2.432 2.747 - 3TET C59 105 2.075 2.349 2.821 - 3TET C60 106 2.089 2.218 2.777 - 3TET C61 107 2.026 2.162 2.659 - 3TET C62 108 1.936 2.249 2.602 - 3TET C63 109 2.043 2.013 2.624 - 3TET N3 110 2.130 1.996 2.509 - 3TET C64 111 1.912 1.947 2.592 - 3TET C65 112 2.083 2.458 2.376 - 3TET C66 113 2.185 2.401 2.301 - 3TET H39 114 2.006 2.291 2.042 - 3TET H40 115 1.830 2.382 2.161 - 3TET H41 116 1.739 2.511 2.743 - 3TET H42 117 1.482 2.774 2.813 - 3TET H43 118 1.662 2.734 2.797 - 3TET H44 119 1.539 2.619 2.859 - 3TET H45 120 1.556 2.689 2.401 - 3TET H46 121 1.739 2.597 2.251 - 3TET H47 122 1.968 2.532 2.784 - 3TET H48 123 2.124 2.380 2.912 - 3TET H49 124 2.151 2.142 2.824 - 3TET H50 125 1.874 2.209 2.523 - 3TET H51 126 2.071 1.969 2.720 - 3TET H52 127 2.145 2.072 2.443 - 3TET H53 128 1.854 1.973 2.681 - 3TET H54 129 1.924 1.839 2.579 - 3TET H55 130 1.866 1.988 2.502 - 3TET H56 131 2.104 2.504 2.473 - 3TET H57 132 2.284 2.390 2.345 - 4TET C67 133 2.225 1.893 2.496 - 4TET O7 134 2.225 1.808 2.587 - 4TET C68 135 2.318 1.877 2.386 - 4TET C69 136 2.306 1.955 2.269 - 4TET C70 137 2.393 1.940 2.157 - 4TET C71 138 2.497 1.844 2.172 - 4TET C72 139 2.591 1.807 2.072 - 4TET C73 140 2.725 1.855 2.062 - 4TET C74 141 2.805 1.808 1.956 - 4TET C75 142 2.756 1.718 1.860 - 4TET O8 143 2.833 1.671 1.755 - 4TET C76 144 2.859 1.767 1.653 - 4TET C77 145 2.632 1.662 1.877 - 4TET C78 146 2.550 1.706 1.984 - 4TET C79 147 2.783 1.949 2.161 - 4TET C80 148 2.914 1.936 2.207 - 4TET C81 149 2.973 2.027 2.291 - 4TET C82 150 2.896 2.140 2.335 - 4TET C83 151 2.764 2.152 2.287 - 4TET C84 152 2.708 2.057 2.201 - 4TET C85 153 2.690 2.266 2.334 - 4TET N4 154 2.552 2.237 2.355 - 4TET C86 155 2.689 2.371 2.226 - 4TET C87 156 2.505 1.766 2.290 - 4TET C88 157 2.422 1.784 2.398 - 4TET H58 158 2.221 2.022 2.264 - 4TET H59 159 2.378 1.989 2.062 - 4TET H60 160 2.898 1.857 1.931 - 4TET H61 161 2.949 1.826 1.676 - 4TET H62 162 2.774 1.835 1.637 - 4TET H63 163 2.876 1.720 1.556 - 4TET H64 164 2.600 1.590 1.803 - 4TET H65 165 2.450 1.664 1.998 - 4TET H66 166 2.970 1.850 2.174 - 4TET H67 167 3.072 2.015 2.332 - 4TET H68 168 2.943 2.220 2.391 - 4TET H69 169 2.605 2.075 2.170 - 4TET H70 170 2.739 2.311 2.421 - 4TET H71 171 2.486 2.236 2.277 - 4TET H72 172 2.640 2.339 2.134 - 4TET H73 173 2.790 2.410 2.209 - 4TET H74 174 2.630 2.457 2.261 - 4TET H75 175 2.577 1.685 2.298 - 4TET H76 176 2.445 1.725 2.487 - 5CAP C89 177 2.102 2.305 1.494 - 5CAP O9 178 1.966 2.323 1.539 - 5CAP H77 179 2.121 2.199 1.477 - 5CAP H78 180 2.179 2.336 1.567 - 5CAP H79 181 2.114 2.346 1.393 - 6CAP C90 182 2.388 2.326 2.740 - 6CAP C91 183 2.519 2.246 2.716 - 6CAP C92 184 2.489 2.097 2.750 - 6CAP C93 185 2.628 2.301 2.813 - 6CAP O10 186 2.566 2.253 2.580 - 6CAP C94 187 2.494 2.222 2.474 - 6CAP O11 188 2.378 2.192 2.469 - 6CAP H80 189 2.402 2.432 2.721 - 6CAP H81 190 2.361 2.318 2.846 - 6CAP H82 191 2.302 2.292 2.682 - 6CAP H83 192 2.395 2.062 2.708 - 6CAP H84 193 2.478 2.079 2.857 - 6CAP H85 194 2.565 2.033 2.708 - 6CAP H86 195 2.716 2.237 2.804 - 6CAP H87 196 2.654 2.406 2.793 - 6CAP H88 197 2.592 2.301 2.917 - 4.34530 4.34530 4.34530 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8000.0 - 197 - 1TET C1 1 2.018 2.430 1.628 - 1TET O1 2 2.112 2.465 1.701 - 1TET C2 3 1.893 2.496 1.656 - 1TET C3 4 1.799 2.488 1.554 - 1TET C4 5 1.672 2.546 1.581 - 1TET C5 6 1.632 2.598 1.703 - 1TET C6 7 1.493 2.655 1.728 - 1TET C7 8 1.418 2.634 1.847 - 1TET C8 9 1.291 2.704 1.856 - 1TET C9 10 1.247 2.782 1.754 - 1TET O2 11 1.127 2.843 1.781 - 1TET C10 12 1.062 2.929 1.687 - 1TET C11 13 1.319 2.796 1.634 - 1TET C12 14 1.434 2.723 1.618 - 1TET C13 15 1.467 2.568 1.969 - 1TET C14 16 1.491 2.651 2.082 - 1TET C15 17 1.537 2.595 2.204 - 1TET C16 18 1.561 2.458 2.208 - 1TET C17 19 1.534 2.373 2.100 - 1TET C18 20 1.483 2.431 1.981 - 1TET C19 21 1.557 2.225 2.123 - 1TET N1 22 1.641 2.179 2.016 - 1TET C20 23 1.432 2.149 2.106 - 1TET C21 24 1.730 2.610 1.801 - 1TET C22 25 1.854 2.559 1.779 - 1TET H1 26 1.827 2.448 1.456 - 1TET H2 27 1.599 2.541 1.501 - 1TET H3 28 1.240 2.701 1.952 - 1TET H4 29 1.127 3.002 1.640 - 1TET H5 30 0.986 2.986 1.740 - 1TET H6 31 1.015 2.864 1.613 - 1TET H7 32 1.274 2.849 1.551 - 1TET H8 33 1.492 2.734 1.527 - 1TET H9 34 1.474 2.758 2.074 - 1TET H10 35 1.562 2.655 2.291 - 1TET H11 36 1.592 2.429 2.309 - 1TET H12 37 1.459 2.371 1.894 - 1TET H13 38 1.606 2.211 2.220 - 1TET H14 39 1.675 2.245 1.945 - 1TET H15 40 1.392 2.182 2.010 - 1TET H16 41 1.358 2.187 2.178 - 1TET H17 42 1.448 2.042 2.117 - 1TET H18 43 1.706 2.659 1.895 - 1TET H19 44 1.935 2.572 1.852 - 2TET C23 45 1.719 2.060 2.027 - 2TET O3 46 1.696 1.980 2.116 - 2TET C24 47 1.808 2.028 1.913 - 2TET C25 48 1.817 2.097 1.789 - 2TET C26 49 1.908 2.053 1.694 - 2TET C27 50 1.997 1.946 1.720 - 2TET C28 51 2.080 1.890 1.608 - 2TET C29 52 2.215 1.853 1.626 - 2TET C30 53 2.283 1.796 1.516 - 2TET C31 54 2.223 1.782 1.393 - 2TET O4 55 2.304 1.739 1.298 - 2TET C32 56 2.286 1.793 1.164 - 2TET C33 57 2.089 1.825 1.370 - 2TET C34 58 2.019 1.877 1.483 - 2TET C35 59 2.292 1.879 1.751 - 2TET C36 60 2.383 1.786 1.802 - 2TET C37 61 2.456 1.813 1.921 - 2TET C38 62 2.431 1.928 1.995 - 2TET C39 63 2.350 2.027 1.941 - 2TET C40 64 2.281 1.999 1.819 - 2TET C41 65 2.319 2.163 2.011 - 2TET N2 66 2.218 2.137 2.115 - 2TET C42 67 2.275 2.277 1.917 - 2TET C43 68 1.989 1.880 1.848 - 2TET C44 69 1.891 1.919 1.940 - 2TET H20 70 1.757 2.184 1.769 - 2TET H21 71 1.912 2.101 1.597 - 2TET H22 72 2.390 1.777 1.516 - 2TET H23 73 2.241 1.892 1.173 - 2TET H24 74 2.219 1.722 1.114 - 2TET H25 75 2.383 1.806 1.115 - 2TET H26 76 2.028 1.814 1.282 - 2TET H27 77 1.915 1.899 1.462 - 2TET H28 78 2.395 1.693 1.746 - 2TET H29 79 2.522 1.735 1.958 - 2TET H30 80 2.480 1.939 2.091 - 2TET H31 81 2.218 2.077 1.778 - 2TET H32 82 2.417 2.195 2.048 - 2TET H33 83 2.119 2.134 2.091 - 2TET H34 84 2.170 2.270 1.888 - 2TET H35 85 2.341 2.284 1.829 - 2TET H36 86 2.288 2.367 1.976 - 2TET H37 87 2.053 1.794 1.862 - 2TET H38 88 1.884 1.857 2.029 - 3TET C45 89 2.248 2.134 2.245 - 3TET O5 90 2.364 2.147 2.280 - 3TET C46 91 2.137 2.126 2.346 - 3TET C47 92 2.011 2.072 2.320 - 3TET C48 93 1.912 2.078 2.418 - 3TET C49 94 1.940 2.120 2.548 - 3TET C50 95 1.835 2.112 2.650 - 3TET C51 96 1.856 2.059 2.785 - 3TET C52 97 1.746 2.048 2.862 - 3TET C53 98 1.616 2.089 2.827 - 3TET O6 99 1.508 2.093 2.908 - 3TET C54 100 1.531 2.152 3.035 - 3TET C55 101 1.598 2.147 2.705 - 3TET C56 102 1.703 2.164 2.622 - 3TET C57 103 1.980 2.008 2.837 - 3TET C58 104 2.040 2.068 2.951 - 3TET C59 105 2.152 2.008 3.015 - 3TET C60 106 2.214 1.892 2.969 - 3TET C61 107 2.146 1.824 2.858 - 3TET C62 108 2.035 1.881 2.794 - 3TET C63 109 2.198 1.690 2.817 - 3TET N3 110 2.272 1.706 2.689 - 3TET C64 111 2.091 1.582 2.806 - 3TET C65 112 2.059 2.177 2.580 - 3TET C66 113 2.157 2.175 2.478 - 3TET H39 114 1.975 2.040 2.222 - 3TET H40 115 1.809 2.052 2.392 - 3TET H41 116 1.763 1.997 2.957 - 3TET H42 117 1.438 2.164 3.091 - 3TET H43 118 1.559 2.254 3.011 - 3TET H44 119 1.604 2.096 3.096 - 3TET H45 120 1.501 2.192 2.682 - 3TET H46 121 1.679 2.195 2.521 - 3TET H47 122 2.000 2.159 2.993 - 3TET H48 123 2.202 2.052 3.101 - 3TET H49 124 2.293 1.846 3.027 - 3TET H50 125 1.997 1.838 2.702 - 3TET H51 126 2.272 1.657 2.891 - 3TET H52 127 2.255 1.799 2.650 - 3TET H53 128 2.035 1.568 2.899 - 3TET H54 129 2.138 1.488 2.774 - 3TET H55 130 2.019 1.611 2.729 - 3TET H56 131 2.093 2.214 2.676 - 3TET H57 132 2.257 2.209 2.502 - 4TET C67 133 2.388 1.637 2.658 - 4TET O7 134 2.411 1.539 2.722 - 4TET C68 135 2.480 1.680 2.544 - 4TET C69 136 2.449 1.796 2.472 - 4TET C70 137 2.533 1.834 2.362 - 4TET C71 138 2.647 1.756 2.325 - 4TET C72 139 2.723 1.796 2.204 - 4TET C73 140 2.765 1.928 2.168 - 4TET C74 141 2.836 1.943 2.052 - 4TET C75 142 2.855 1.835 1.963 - 4TET O8 143 2.924 1.862 1.849 - 4TET C76 144 2.974 1.757 1.770 - 4TET C77 145 2.804 1.709 1.999 - 4TET C78 146 2.739 1.692 2.119 - 4TET C79 147 2.750 2.041 2.266 - 4TET C80 148 2.785 2.033 2.399 - 4TET C81 149 2.774 2.144 2.483 - 4TET C82 150 2.721 2.267 2.436 - 4TET C83 151 2.688 2.278 2.302 - 4TET C84 152 2.700 2.168 2.220 - 4TET C85 153 2.644 2.415 2.253 - 4TET N4 154 2.501 2.397 2.211 - 4TET C86 155 2.748 2.464 2.157 - 4TET C87 156 2.678 1.643 2.404 - 4TET C88 157 2.591 1.602 2.508 - 4TET H58 158 2.365 1.861 2.494 - 4TET H59 159 2.512 1.922 2.304 - 4TET H60 160 2.880 2.038 2.020 - 4TET H61 161 2.894 1.713 1.711 - 4TET H62 162 3.025 1.676 1.822 - 4TET H63 163 3.050 1.794 1.700 - 4TET H64 164 2.814 1.620 1.937 - 4TET H65 165 2.704 1.593 2.147 - 4TET H66 166 2.832 1.942 2.436 - 4TET H67 167 2.812 2.135 2.585 - 4TET H68 168 2.721 2.348 2.509 - 4TET H69 169 2.670 2.179 2.116 - 4TET H70 170 2.636 2.484 2.337 - 4TET H71 171 2.463 2.306 2.238 - 4TET H72 172 2.725 2.566 2.126 - 4TET H73 173 2.753 2.396 2.070 - 4TET H74 174 2.849 2.470 2.200 - 4TET H75 175 2.766 1.582 2.390 - 4TET H76 176 2.619 1.517 2.570 - 5CAP C89 177 2.151 2.269 1.509 - 5CAP O9 178 2.021 2.322 1.545 - 5CAP H77 179 2.218 2.259 1.595 - 5CAP H78 180 2.205 2.327 1.435 - 5CAP H79 181 2.148 2.168 1.467 - 6CAP C90 182 2.463 2.848 2.077 - 6CAP C91 183 2.372 2.721 2.108 - 6CAP C92 184 2.311 2.669 1.976 - 6CAP C93 185 2.263 2.771 2.204 - 6CAP O10 186 2.457 2.621 2.163 - 6CAP C94 187 2.408 2.497 2.196 - 6CAP O11 188 2.291 2.471 2.225 - 6CAP H80 189 2.390 2.919 2.036 - 6CAP H81 190 2.543 2.826 2.005 - 6CAP H82 191 2.504 2.887 2.171 - 6CAP H83 192 2.229 2.598 1.993 - 6CAP H84 193 2.391 2.611 1.931 - 6CAP H85 194 2.286 2.751 1.906 - 6CAP H86 195 2.285 2.747 2.309 - 6CAP H87 196 2.244 2.878 2.191 - 6CAP H88 197 2.172 2.713 2.192 - 4.36459 4.36459 4.36459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10000.0 - 197 - 1TET C1 1 1.918 2.409 1.667 - 1TET O1 2 2.008 2.436 1.744 - 1TET C2 3 1.779 2.403 1.720 - 1TET C3 4 1.686 2.337 1.637 - 1TET C4 5 1.559 2.310 1.693 - 1TET C5 6 1.519 2.366 1.815 - 1TET C6 7 1.378 2.364 1.850 - 1TET C7 8 1.322 2.345 1.979 - 1TET C8 9 1.185 2.369 1.995 - 1TET C9 10 1.104 2.407 1.889 - 1TET O2 11 0.969 2.430 1.923 - 1TET C10 12 0.865 2.398 1.827 - 1TET C11 13 1.156 2.426 1.765 - 1TET C12 14 1.288 2.403 1.742 - 1TET C13 15 1.393 2.319 2.103 - 1TET C14 16 1.366 2.394 2.223 - 1TET C15 17 1.439 2.362 2.337 - 1TET C16 18 1.541 2.268 2.342 - 1TET C17 19 1.566 2.194 2.222 - 1TET C18 20 1.490 2.223 2.110 - 1TET C19 21 1.688 2.109 2.223 - 1TET N1 22 1.760 2.119 2.101 - 1TET C20 23 1.653 1.966 2.251 - 1TET C21 24 1.612 2.429 1.894 - 1TET C22 25 1.742 2.452 1.839 - 1TET H1 26 1.713 2.300 1.538 - 1TET H2 27 1.486 2.248 1.643 - 1TET H3 28 1.148 2.344 2.094 - 1TET H4 29 0.904 2.336 1.746 - 1TET H5 30 0.823 2.493 1.792 - 1TET H6 31 0.790 2.339 1.879 - 1TET H7 32 1.094 2.461 1.683 - 1TET H8 33 1.333 2.421 1.644 - 1TET H9 34 1.283 2.462 2.231 - 1TET H10 35 1.423 2.422 2.426 - 1TET H11 36 1.606 2.252 2.426 - 1TET H12 37 1.517 2.170 2.018 - 1TET H13 38 1.752 2.144 2.305 - 1TET H14 39 1.710 2.134 2.014 - 1TET H15 40 1.588 1.932 2.170 - 1TET H16 41 1.591 1.955 2.341 - 1TET H17 42 1.740 1.901 2.256 - 1TET H18 43 1.583 2.468 1.991 - 1TET H19 44 1.819 2.502 1.897 - 2TET C23 45 1.891 2.070 2.085 - 2TET O3 46 1.949 2.039 2.185 - 2TET C24 47 1.949 2.046 1.946 - 2TET C25 48 1.889 2.098 1.827 - 2TET C26 49 1.946 2.068 1.705 - 2TET C27 50 2.067 2.002 1.695 - 2TET C28 51 2.123 1.964 1.566 - 2TET C29 52 2.263 1.963 1.534 - 2TET C30 53 2.291 1.905 1.407 - 2TET C31 54 2.195 1.850 1.319 - 2TET O4 55 2.238 1.795 1.201 - 2TET C32 56 2.172 1.678 1.155 - 2TET C33 57 2.065 1.849 1.362 - 2TET C34 58 2.026 1.913 1.480 - 2TET C35 59 2.375 2.028 1.611 - 2TET C36 60 2.505 1.973 1.622 - 2TET C37 61 2.607 2.030 1.699 - 2TET C38 62 2.587 2.144 1.770 - 2TET C39 63 2.462 2.208 1.765 - 2TET C40 64 2.357 2.150 1.686 - 2TET C41 65 2.440 2.341 1.839 - 2TET N2 66 2.314 2.338 1.918 - 2TET C42 67 2.429 2.448 1.729 - 2TET C43 68 2.125 1.955 1.817 - 2TET C44 69 2.072 1.974 1.941 - 2TET H20 70 1.801 2.161 1.830 - 2TET H21 71 1.902 2.106 1.614 - 2TET H22 72 2.394 1.893 1.379 - 2TET H23 73 2.065 1.698 1.145 - 2TET H24 74 2.185 1.597 1.228 - 2TET H25 75 2.203 1.644 1.056 - 2TET H26 76 1.991 1.797 1.301 - 2TET H27 77 1.924 1.907 1.517 - 2TET H28 78 2.522 1.883 1.564 - 2TET H29 79 2.707 1.990 1.704 - 2TET H30 80 2.665 2.183 1.835 - 2TET H31 81 2.262 2.202 1.685 - 2TET H32 82 2.524 2.362 1.906 - 2TET H33 83 2.223 2.353 1.876 - 2TET H34 84 2.348 2.430 1.658 - 2TET H35 85 2.523 2.439 1.675 - 2TET H36 86 2.425 2.548 1.777 - 2TET H37 87 2.216 1.897 1.826 - 2TET H38 88 2.120 1.945 2.034 - 3TET C45 89 2.310 2.322 2.056 - 3TET O5 90 2.413 2.287 2.108 - 3TET C46 91 2.186 2.350 2.141 - 3TET C47 92 2.050 2.366 2.095 - 3TET C48 93 1.945 2.401 2.186 - 3TET C49 94 1.969 2.420 2.323 - 3TET C50 95 1.867 2.470 2.418 - 3TET C51 96 1.875 2.440 2.556 - 3TET C52 97 1.797 2.511 2.651 - 3TET C53 98 1.698 2.599 2.600 - 3TET O6 99 1.612 2.664 2.689 - 3TET C54 100 1.634 2.659 2.827 - 3TET C55 101 1.670 2.609 2.464 - 3TET C56 102 1.755 2.545 2.376 - 3TET C57 103 1.957 2.339 2.623 - 3TET C58 104 2.015 2.362 2.746 - 3TET C59 105 2.071 2.262 2.822 - 3TET C60 106 2.071 2.134 2.770 - 3TET C61 107 2.014 2.100 2.646 - 3TET C62 108 1.962 2.207 2.569 - 3TET C63 109 2.026 1.959 2.595 - 3TET N3 110 2.130 1.956 2.488 - 3TET C64 111 1.896 1.917 2.524 - 3TET C65 112 2.102 2.404 2.365 - 3TET C66 113 2.205 2.374 2.279 - 3TET H39 114 2.025 2.342 1.992 - 3TET H40 115 1.851 2.422 2.137 - 3TET H41 116 1.792 2.482 2.755 - 3TET H42 117 1.614 2.556 2.860 - 3TET H43 118 1.574 2.731 2.884 - 3TET H44 119 1.737 2.691 2.842 - 3TET H45 120 1.580 2.656 2.426 - 3TET H46 121 1.735 2.542 2.269 - 3TET H47 122 2.007 2.462 2.790 - 3TET H48 123 2.126 2.272 2.915 - 3TET H49 124 2.123 2.059 2.829 - 3TET H50 125 1.919 2.191 2.471 - 3TET H51 126 2.040 1.887 2.675 - 3TET H52 127 2.111 2.001 2.398 - 3TET H53 128 1.914 1.816 2.485 - 3TET H54 129 1.875 1.987 2.444 - 3TET H55 130 1.817 1.908 2.599 - 3TET H56 131 2.123 2.428 2.469 - 3TET H57 132 2.306 2.365 2.318 - 4TET C67 133 2.247 1.881 2.507 - 4TET O7 134 2.269 1.838 2.621 - 4TET C68 135 2.348 1.871 2.405 - 4TET C69 136 2.348 1.960 2.297 - 4TET C70 137 2.432 1.942 2.185 - 4TET C71 138 2.523 1.838 2.183 - 4TET C72 139 2.625 1.829 2.076 - 4TET C73 140 2.765 1.851 2.088 - 4TET C74 141 2.857 1.813 1.988 - 4TET C75 142 2.806 1.759 1.873 - 4TET O8 143 2.897 1.736 1.767 - 4TET C76 144 2.878 1.619 1.686 - 4TET C77 145 2.673 1.751 1.853 - 4TET C78 146 2.578 1.786 1.952 - 4TET C79 147 2.822 1.919 2.206 - 4TET C80 148 2.947 1.870 2.258 - 4TET C81 149 2.995 1.926 2.372 - 4TET C82 150 2.935 2.036 2.434 - 4TET C83 151 2.815 2.087 2.385 - 4TET C84 152 2.756 2.025 2.270 - 4TET C85 153 2.737 2.197 2.460 - 4TET N4 154 2.605 2.145 2.482 - 4TET C86 155 2.735 2.325 2.376 - 4TET C87 156 2.530 1.755 2.299 - 4TET C88 157 2.437 1.765 2.403 - 4TET H58 158 2.288 2.051 2.299 - 4TET H59 159 2.413 2.011 2.103 - 4TET H60 160 2.961 1.839 1.997 - 4TET H61 161 2.973 1.612 1.633 - 4TET H62 162 2.799 1.628 1.611 - 4TET H63 163 2.853 1.530 1.744 - 4TET H64 164 2.630 1.713 1.760 - 4TET H65 165 2.470 1.774 1.942 - 4TET H66 166 2.996 1.780 2.222 - 4TET H67 167 3.082 1.890 2.425 - 4TET H68 168 2.964 2.072 2.533 - 4TET H69 169 2.657 2.064 2.244 - 4TET H70 170 2.782 2.215 2.558 - 4TET H71 171 2.586 2.051 2.447 - 4TET H72 172 2.677 2.313 2.284 - 4TET H73 173 2.838 2.351 2.349 - 4TET H74 174 2.688 2.408 2.428 - 4TET H75 175 2.617 1.692 2.309 - 4TET H76 176 2.445 1.700 2.489 - 5CAP C89 177 2.074 2.363 1.495 - 5CAP O9 178 1.935 2.374 1.538 - 5CAP H77 179 2.133 2.288 1.549 - 5CAP H78 180 2.118 2.463 1.497 - 5CAP H79 181 2.063 2.327 1.393 - 6CAP C90 182 2.539 2.479 2.786 - 6CAP C91 183 2.461 2.368 2.736 - 6CAP C92 184 2.342 2.417 2.656 - 6CAP C93 185 2.421 2.283 2.857 - 6CAP O10 186 2.549 2.303 2.641 - 6CAP C94 187 2.520 2.189 2.579 - 6CAP O11 188 2.421 2.118 2.589 - 6CAP H80 189 2.608 2.514 2.707 - 6CAP H81 190 2.598 2.448 2.872 - 6CAP H82 191 2.478 2.564 2.817 - 6CAP H83 192 2.379 2.480 2.574 - 6CAP H84 193 2.268 2.468 2.716 - 6CAP H85 194 2.292 2.329 2.613 - 6CAP H86 195 2.341 2.325 2.918 - 6CAP H87 196 2.368 2.193 2.821 - 6CAP H88 197 2.504 2.251 2.922 - 4.35583 4.35583 4.35583 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12000.0 - 197 - 1TET C1 1 1.974 2.400 1.629 - 1TET O1 2 2.067 2.407 1.710 - 1TET C2 3 1.854 2.476 1.663 - 1TET C3 4 1.744 2.442 1.583 - 1TET C4 5 1.621 2.502 1.610 - 1TET C5 6 1.611 2.592 1.713 - 1TET C6 7 1.478 2.661 1.739 - 1TET C7 8 1.437 2.689 1.870 - 1TET C8 9 1.324 2.766 1.890 - 1TET C9 10 1.248 2.811 1.778 - 1TET O2 11 1.128 2.880 1.809 - 1TET C10 12 1.028 2.891 1.707 - 1TET C11 13 1.288 2.781 1.651 - 1TET C12 14 1.402 2.708 1.631 - 1TET C13 15 1.501 2.633 1.991 - 1TET C14 16 1.537 2.723 2.096 - 1TET C15 17 1.578 2.670 2.223 - 1TET C16 18 1.588 2.530 2.243 - 1TET C17 19 1.553 2.444 2.140 - 1TET C18 20 1.506 2.496 2.013 - 1TET C19 21 1.576 2.294 2.159 - 1TET N1 22 1.659 2.241 2.052 - 1TET C20 23 1.435 2.235 2.158 - 1TET C21 24 1.725 2.624 1.793 - 1TET C22 25 1.849 2.568 1.768 - 1TET H1 26 1.749 2.367 1.504 - 1TET H2 27 1.537 2.473 1.548 - 1TET H3 28 1.286 2.790 1.989 - 1TET H4 29 1.019 2.799 1.651 - 1TET H5 30 1.045 2.977 1.641 - 1TET H6 31 0.930 2.904 1.755 - 1TET H7 32 1.230 2.805 1.563 - 1TET H8 33 1.442 2.703 1.531 - 1TET H9 34 1.534 2.830 2.077 - 1TET H10 35 1.628 2.739 2.291 - 1TET H11 36 1.622 2.488 2.337 - 1TET H12 37 1.479 2.427 1.935 - 1TET H13 38 1.616 2.274 2.259 - 1TET H14 39 1.683 2.303 1.975 - 1TET H15 40 1.381 2.256 2.066 - 1TET H16 41 1.380 2.278 2.242 - 1TET H17 42 1.440 2.126 2.167 - 1TET H18 43 1.718 2.690 1.878 - 1TET H19 44 1.937 2.584 1.830 - 2TET C23 45 1.713 2.110 2.053 - 2TET O3 46 1.681 2.036 2.149 - 2TET C24 47 1.797 2.060 1.945 - 2TET C25 48 1.818 2.133 1.823 - 2TET C26 49 1.887 2.076 1.714 - 2TET C27 50 1.949 1.951 1.722 - 2TET C28 51 2.016 1.891 1.600 - 2TET C29 52 2.154 1.862 1.606 - 2TET C30 53 2.205 1.813 1.482 - 2TET C31 54 2.132 1.794 1.363 - 2TET O4 55 2.181 1.762 1.239 - 2TET C32 56 2.312 1.807 1.213 - 2TET C33 57 1.998 1.834 1.366 - 2TET C34 58 1.936 1.884 1.481 - 2TET C35 59 2.252 1.888 1.717 - 2TET C36 60 2.350 1.787 1.741 - 2TET C37 61 2.440 1.806 1.849 - 2TET C38 62 2.436 1.919 1.927 - 2TET C39 63 2.342 2.019 1.896 - 2TET C40 64 2.252 2.001 1.794 - 2TET C41 65 2.351 2.142 1.989 - 2TET N2 66 2.254 2.138 2.103 - 2TET C42 67 2.335 2.279 1.924 - 2TET C43 68 1.936 1.881 1.845 - 2TET C44 69 1.858 1.932 1.953 - 2TET H20 70 1.774 2.230 1.797 - 2TET H21 71 1.902 2.133 1.623 - 2TET H22 72 2.311 1.791 1.485 - 2TET H23 73 2.320 1.916 1.217 - 2TET H24 74 2.339 1.769 1.114 - 2TET H25 75 2.378 1.761 1.285 - 2TET H26 76 1.947 1.825 1.271 - 2TET H27 77 1.832 1.912 1.490 - 2TET H28 78 2.362 1.693 1.687 - 2TET H29 79 2.509 1.722 1.861 - 2TET H30 80 2.505 1.917 2.011 - 2TET H31 81 2.184 2.081 1.765 - 2TET H32 82 2.453 2.138 2.028 - 2TET H33 83 2.159 2.131 2.066 - 2TET H34 84 2.231 2.306 1.907 - 2TET H35 85 2.381 2.286 1.826 - 2TET H36 86 2.378 2.356 1.990 - 2TET H37 87 1.972 1.780 1.863 - 2TET H38 88 1.836 1.870 2.038 - 3TET C45 89 2.279 2.149 2.239 - 3TET O5 90 2.387 2.181 2.285 - 3TET C46 91 2.170 2.131 2.328 - 3TET C47 92 2.053 2.067 2.283 - 3TET C48 93 1.939 2.047 2.371 - 3TET C49 94 1.945 2.093 2.505 - 3TET C50 95 1.821 2.074 2.587 - 3TET C51 96 1.813 2.030 2.716 - 3TET C52 97 1.688 2.019 2.784 - 3TET C53 98 1.572 2.055 2.711 - 3TET O6 99 1.444 2.048 2.761 - 3TET C54 100 1.426 1.971 2.878 - 3TET C55 101 1.580 2.102 2.581 - 3TET C56 102 1.708 2.116 2.516 - 3TET C57 103 1.929 1.981 2.790 - 3TET C58 104 1.964 2.043 2.913 - 3TET C59 105 2.064 1.973 2.989 - 3TET C60 106 2.133 1.857 2.945 - 3TET C61 107 2.102 1.812 2.817 - 3TET C62 108 2.002 1.872 2.740 - 3TET C63 109 2.178 1.690 2.768 - 3TET N3 110 2.276 1.731 2.668 - 3TET C64 111 2.084 1.587 2.715 - 3TET C65 112 2.061 2.161 2.550 - 3TET C66 113 2.172 2.172 2.463 - 3TET H39 114 2.049 2.017 2.186 - 3TET H40 115 1.854 1.985 2.342 - 3TET H41 116 1.686 1.989 2.889 - 3TET H42 117 1.488 2.001 2.963 - 3TET H43 118 1.439 1.864 2.862 - 3TET H44 119 1.328 2.002 2.915 - 3TET H45 120 1.492 2.126 2.523 - 3TET H46 121 1.714 2.170 2.422 - 3TET H47 122 1.913 2.132 2.946 - 3TET H48 123 2.096 2.018 3.081 - 3TET H49 124 2.216 1.817 3.000 - 3TET H50 125 1.979 1.838 2.639 - 3TET H51 126 2.229 1.645 2.854 - 3TET H52 127 2.252 1.807 2.605 - 3TET H53 128 2.002 1.621 2.651 - 3TET H54 129 2.046 1.528 2.800 - 3TET H55 130 2.145 1.519 2.654 - 3TET H56 131 2.067 2.184 2.656 - 3TET H57 132 2.256 2.227 2.505 - 4TET C67 133 2.379 1.647 2.635 - 4TET O7 134 2.401 1.544 2.703 - 4TET C68 135 2.464 1.683 2.521 - 4TET C69 136 2.448 1.807 2.452 - 4TET C70 137 2.525 1.843 2.348 - 4TET C71 138 2.626 1.753 2.306 - 4TET C72 139 2.711 1.779 2.186 - 4TET C73 140 2.775 1.907 2.169 - 4TET C74 141 2.835 1.939 2.044 - 4TET C75 142 2.846 1.845 1.942 - 4TET O8 143 2.927 1.878 1.836 - 4TET C76 144 2.984 1.778 1.752 - 4TET C77 145 2.790 1.719 1.961 - 4TET C78 146 2.719 1.691 2.080 - 4TET C79 147 2.768 2.017 2.270 - 4TET C80 148 2.801 1.981 2.402 - 4TET C81 149 2.796 2.075 2.504 - 4TET C82 150 2.771 2.207 2.471 - 4TET C83 151 2.740 2.253 2.346 - 4TET C84 152 2.744 2.156 2.242 - 4TET C85 153 2.706 2.403 2.333 - 4TET N4 154 2.565 2.403 2.294 - 4TET C86 155 2.811 2.456 2.237 - 4TET C87 156 2.633 1.624 2.362 - 4TET C88 157 2.565 1.592 2.480 - 4TET H58 158 2.370 1.879 2.479 - 4TET H59 159 2.504 1.938 2.299 - 4TET H60 160 2.884 2.035 2.040 - 4TET H61 161 3.046 1.711 1.811 - 4TET H62 162 3.041 1.825 1.672 - 4TET H63 163 2.908 1.726 1.693 - 4TET H64 164 2.801 1.641 1.887 - 4TET H65 165 2.658 1.601 2.082 - 4TET H66 166 2.816 1.877 2.429 - 4TET H67 167 2.811 2.045 2.608 - 4TET H68 168 2.779 2.284 2.547 - 4TET H69 169 2.717 2.182 2.140 - 4TET H70 170 2.711 2.460 2.426 - 4TET H71 171 2.520 2.315 2.274 - 4TET H72 172 2.775 2.435 2.136 - 4TET H73 173 2.907 2.406 2.256 - 4TET H74 174 2.828 2.565 2.240 - 4TET H75 175 2.713 1.555 2.333 - 4TET H76 176 2.578 1.496 2.528 - 5CAP C89 177 2.113 2.285 1.469 - 5CAP O9 178 1.984 2.335 1.507 - 5CAP H77 179 2.177 2.364 1.430 - 5CAP H78 180 2.096 2.210 1.391 - 5CAP H79 181 2.174 2.235 1.546 - 6CAP C90 182 2.589 2.860 2.252 - 6CAP C91 183 2.482 2.753 2.246 - 6CAP C92 184 2.425 2.756 2.098 - 6CAP C93 185 2.371 2.777 2.351 - 6CAP O10 186 2.556 2.635 2.274 - 6CAP C94 187 2.490 2.515 2.276 - 6CAP O11 188 2.367 2.496 2.249 - 6CAP H80 189 2.646 2.835 2.343 - 6CAP H81 190 2.555 2.963 2.256 - 6CAP H82 191 2.665 2.847 2.174 - 6CAP H83 192 2.372 2.665 2.067 - 6CAP H84 193 2.506 2.777 2.028 - 6CAP H85 194 2.351 2.837 2.095 - 6CAP H86 195 2.321 2.874 2.345 - 6CAP H87 196 2.289 2.705 2.346 - 6CAP H88 197 2.429 2.772 2.444 - 4.35843 4.35843 4.35843 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14000.0 - 197 - 1TET C1 1 1.931 2.401 1.714 - 1TET O1 2 2.016 2.418 1.798 - 1TET C2 3 1.793 2.385 1.763 - 1TET C3 4 1.692 2.323 1.688 - 1TET C4 5 1.567 2.318 1.725 - 1TET C5 6 1.520 2.374 1.848 - 1TET C6 7 1.377 2.369 1.884 - 1TET C7 8 1.339 2.358 2.025 - 1TET C8 9 1.204 2.371 2.055 - 1TET C9 10 1.103 2.386 1.954 - 1TET O2 11 0.973 2.384 1.989 - 1TET C10 12 0.877 2.343 1.890 - 1TET C11 13 1.147 2.391 1.820 - 1TET C12 14 1.277 2.382 1.781 - 1TET C13 15 1.425 2.318 2.138 - 1TET C14 16 1.421 2.398 2.255 - 1TET C15 17 1.498 2.357 2.370 - 1TET C16 18 1.575 2.238 2.354 - 1TET C17 19 1.586 2.164 2.236 - 1TET C18 20 1.512 2.211 2.130 - 1TET C19 21 1.680 2.042 2.233 - 1TET N1 22 1.766 2.038 2.113 - 1TET C20 23 1.616 1.906 2.252 - 1TET C21 24 1.618 2.440 1.924 - 1TET C22 25 1.754 2.447 1.888 - 1TET H1 26 1.716 2.283 1.591 - 1TET H2 27 1.499 2.275 1.652 - 1TET H3 28 1.169 2.352 2.155 - 1TET H4 29 0.876 2.415 1.809 - 1TET H5 30 0.780 2.325 1.937 - 1TET H6 31 0.909 2.246 1.850 - 1TET H7 32 1.077 2.384 1.737 - 1TET H8 33 1.301 2.391 1.675 - 1TET H9 34 1.357 2.485 2.260 - 1TET H10 35 1.487 2.419 2.458 - 1TET H11 36 1.638 2.211 2.437 - 1TET H12 37 1.521 2.153 2.039 - 1TET H13 38 1.743 2.063 2.321 - 1TET H14 39 1.721 2.052 2.023 - 1TET H15 40 1.560 1.904 2.346 - 1TET H16 41 1.689 1.825 2.260 - 1TET H17 42 1.546 1.885 2.170 - 1TET H18 43 1.589 2.496 2.011 - 1TET H19 44 1.819 2.525 1.928 - 2TET C23 45 1.898 1.986 2.107 - 2TET O3 46 1.954 1.954 2.213 - 2TET C24 47 1.962 1.980 1.975 - 2TET C25 48 1.909 2.046 1.861 - 2TET C26 49 1.971 2.045 1.739 - 2TET C27 50 2.094 1.980 1.724 - 2TET C28 51 2.150 1.971 1.592 - 2TET C29 52 2.285 1.997 1.562 - 2TET C30 53 2.334 1.969 1.435 - 2TET C31 54 2.250 1.927 1.333 - 2TET O4 55 2.290 1.918 1.204 - 2TET C32 56 2.397 1.828 1.187 - 2TET C33 57 2.110 1.907 1.361 - 2TET C34 58 2.060 1.928 1.487 - 2TET C35 59 2.386 2.045 1.665 - 2TET C36 60 2.503 1.972 1.683 - 2TET C37 61 2.606 2.031 1.758 - 2TET C38 62 2.594 2.151 1.818 - 2TET C39 63 2.476 2.222 1.802 - 2TET C40 64 2.367 2.168 1.729 - 2TET C41 65 2.456 2.354 1.872 - 2TET N2 66 2.336 2.343 1.952 - 2TET C42 67 2.442 2.472 1.771 - 2TET C43 68 2.151 1.914 1.835 - 2TET C44 69 2.084 1.908 1.962 - 2TET H20 70 1.810 2.091 1.864 - 2TET H21 71 1.914 2.084 1.656 - 2TET H22 72 2.437 1.992 1.413 - 2TET H23 73 2.372 1.763 1.104 - 2TET H24 74 2.421 1.764 1.273 - 2TET H25 75 2.488 1.881 1.158 - 2TET H26 76 2.051 1.883 1.273 - 2TET H27 77 1.955 1.912 1.510 - 2TET H28 78 2.520 1.876 1.633 - 2TET H29 79 2.691 1.970 1.788 - 2TET H30 80 2.676 2.192 1.876 - 2TET H31 81 2.269 2.214 1.724 - 2TET H32 82 2.541 2.379 1.937 - 2TET H33 83 2.254 2.396 1.922 - 2TET H34 84 2.341 2.469 1.729 - 2TET H35 85 2.518 2.463 1.693 - 2TET H36 86 2.470 2.564 1.824 - 2TET H37 87 2.244 1.861 1.816 - 2TET H38 88 2.133 1.858 2.045 - 3TET C45 89 2.337 2.303 2.079 - 3TET O5 90 2.434 2.239 2.124 - 3TET C46 91 2.221 2.331 2.164 - 3TET C47 92 2.097 2.346 2.111 - 3TET C48 93 1.982 2.374 2.189 - 3TET C49 94 1.997 2.403 2.327 - 3TET C50 95 1.883 2.470 2.403 - 3TET C51 96 1.858 2.450 2.543 - 3TET C52 97 1.758 2.527 2.597 - 3TET C53 98 1.683 2.623 2.528 - 3TET O6 99 1.590 2.690 2.606 - 3TET C54 100 1.512 2.787 2.546 - 3TET C55 101 1.715 2.651 2.389 - 3TET C56 102 1.809 2.566 2.332 - 3TET C57 103 1.928 2.353 2.631 - 3TET C58 104 1.970 2.387 2.757 - 3TET C59 105 2.039 2.299 2.843 - 3TET C60 106 2.062 2.164 2.800 - 3TET C61 107 2.011 2.127 2.676 - 3TET C62 108 1.948 2.222 2.585 - 3TET C63 109 2.019 1.982 2.636 - 3TET N3 110 2.114 1.954 2.530 - 3TET C64 111 1.884 1.929 2.599 - 3TET C65 112 2.128 2.384 2.384 - 3TET C66 113 2.236 2.346 2.302 - 3TET H39 114 2.078 2.312 2.011 - 3TET H40 115 1.888 2.382 2.136 - 3TET H41 116 1.724 2.509 2.698 - 3TET H42 117 1.456 2.834 2.626 - 3TET H43 118 1.453 2.742 2.466 - 3TET H44 119 1.577 2.866 2.508 - 3TET H45 120 1.676 2.736 2.334 - 3TET H46 121 1.815 2.576 2.224 - 3TET H47 122 1.945 2.486 2.793 - 3TET H48 123 2.079 2.336 2.937 - 3TET H49 124 2.107 2.084 2.859 - 3TET H50 125 1.919 2.184 2.488 - 3TET H51 126 2.052 1.915 2.716 - 3TET H52 127 2.107 2.016 2.449 - 3TET H53 128 1.846 1.984 2.512 - 3TET H54 129 1.810 1.950 2.677 - 3TET H55 130 1.888 1.823 2.573 - 3TET H56 131 2.135 2.415 2.488 - 3TET H57 132 2.334 2.331 2.346 - 4TET C67 133 2.236 1.886 2.542 - 4TET O7 134 2.257 1.825 2.644 - 4TET C68 135 2.324 1.868 2.423 - 4TET C69 136 2.312 1.946 2.308 - 4TET C70 137 2.389 1.919 2.192 - 4TET C71 138 2.487 1.822 2.195 - 4TET C72 139 2.561 1.789 2.076 - 4TET C73 140 2.699 1.816 2.055 - 4TET C74 141 2.763 1.771 1.941 - 4TET C75 142 2.694 1.707 1.838 - 4TET O8 143 2.770 1.673 1.729 - 4TET C76 144 2.701 1.599 1.631 - 4TET C77 145 2.559 1.687 1.854 - 4TET C78 146 2.486 1.731 1.967 - 4TET C79 147 2.774 1.896 2.156 - 4TET C80 148 2.900 1.860 2.200 - 4TET C81 149 2.967 1.934 2.296 - 4TET C82 150 2.902 2.044 2.354 - 4TET C83 151 2.779 2.092 2.304 - 4TET C84 152 2.719 2.016 2.199 - 4TET C85 153 2.724 2.220 2.360 - 4TET N4 154 2.580 2.198 2.376 - 4TET C86 155 2.737 2.344 2.280 - 4TET C87 156 2.510 1.753 2.316 - 4TET C88 157 2.430 1.777 2.425 - 4TET H58 158 2.237 2.024 2.300 - 4TET H59 159 2.362 1.971 2.101 - 4TET H60 160 2.866 1.800 1.919 - 4TET H61 161 2.662 1.507 1.676 - 4TET H62 162 2.774 1.572 1.555 - 4TET H63 163 2.617 1.652 1.584 - 4TET H64 164 2.507 1.629 1.779 - 4TET H65 165 2.378 1.725 1.974 - 4TET H66 166 2.946 1.772 2.155 - 4TET H67 167 3.064 1.903 2.337 - 4TET H68 168 2.947 2.100 2.435 - 4TET H69 169 2.630 2.046 2.145 - 4TET H70 170 2.780 2.240 2.451 - 4TET H71 171 2.520 2.188 2.294 - 4TET H72 172 2.681 2.426 2.327 - 4TET H73 173 2.703 2.334 2.176 - 4TET H74 174 2.842 2.378 2.282 - 4TET H75 175 2.583 1.672 2.320 - 4TET H76 176 2.444 1.708 2.508 - 5CAP C89 177 2.092 2.395 1.525 - 5CAP O9 178 1.957 2.389 1.576 - 5CAP H77 179 2.163 2.350 1.595 - 5CAP H78 180 2.115 2.500 1.507 - 5CAP H79 181 2.092 2.325 1.439 - 6CAP C90 182 2.384 2.433 2.675 - 6CAP C91 183 2.503 2.337 2.710 - 6CAP C92 184 2.451 2.222 2.799 - 6CAP C93 185 2.598 2.423 2.800 - 6CAP O10 186 2.582 2.287 2.598 - 6CAP C94 187 2.520 2.226 2.499 - 6CAP O11 188 2.416 2.167 2.505 - 6CAP H80 189 2.305 2.385 2.618 - 6CAP H81 190 2.420 2.519 2.618 - 6CAP H82 191 2.326 2.462 2.763 - 6CAP H83 192 2.381 2.158 2.746 - 6CAP H84 193 2.398 2.260 2.886 - 6CAP H85 194 2.535 2.163 2.838 - 6CAP H86 195 2.690 2.369 2.819 - 6CAP H87 196 2.613 2.519 2.750 - 6CAP H88 197 2.543 2.426 2.896 - 4.35138 4.35138 4.35138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16000.0 - 197 - 1TET C1 1 1.996 2.441 1.555 - 1TET O1 2 1.978 2.418 1.434 - 1TET C2 3 1.879 2.491 1.632 - 1TET C3 4 1.750 2.477 1.575 - 1TET C4 5 1.642 2.540 1.633 - 1TET C5 6 1.653 2.609 1.759 - 1TET C6 7 1.537 2.678 1.812 - 1TET C7 8 1.505 2.681 1.953 - 1TET C8 9 1.403 2.767 2.001 - 1TET C9 10 1.324 2.840 1.916 - 1TET O2 11 1.218 2.909 1.968 - 1TET C10 12 1.183 3.030 1.899 - 1TET C11 13 1.354 2.837 1.773 - 1TET C12 14 1.455 2.758 1.724 - 1TET C13 15 1.571 2.593 2.057 - 1TET C14 16 1.616 2.640 2.177 - 1TET C15 17 1.657 2.556 2.286 - 1TET C16 18 1.665 2.419 2.266 - 1TET C17 19 1.619 2.363 2.142 - 1TET C18 20 1.571 2.452 2.043 - 1TET C19 21 1.609 2.217 2.130 - 1TET N1 22 1.701 2.174 2.024 - 1TET C20 23 1.470 2.167 2.102 - 1TET C21 24 1.776 2.614 1.826 - 1TET C22 25 1.888 2.560 1.758 - 1TET H1 26 1.736 2.420 1.485 - 1TET H2 27 1.540 2.533 1.596 - 1TET H3 28 1.386 2.766 2.109 - 1TET H4 29 1.260 3.104 1.878 - 1TET H5 30 1.101 3.075 1.954 - 1TET H6 31 1.137 3.012 1.801 - 1TET H7 32 1.293 2.893 1.703 - 1TET H8 33 1.480 2.770 1.618 - 1TET H9 34 1.609 2.748 2.190 - 1TET H10 35 1.689 2.600 2.380 - 1TET H11 36 1.707 2.355 2.343 - 1TET H12 37 1.533 2.405 1.953 - 1TET H13 38 1.653 2.169 2.219 - 1TET H14 39 1.763 2.243 1.981 - 1TET H15 40 1.433 2.208 2.008 - 1TET H16 41 1.394 2.183 2.178 - 1TET H17 42 1.464 2.059 2.090 - 1TET H18 43 1.795 2.673 1.915 - 1TET H19 44 1.981 2.579 1.810 - 2TET C23 45 1.738 2.043 1.997 - 2TET O3 46 1.703 1.951 2.073 - 2TET C24 47 1.827 2.015 1.885 - 2TET C25 48 1.849 2.099 1.780 - 2TET C26 49 1.940 2.070 1.675 - 2TET C27 50 2.008 1.949 1.679 - 2TET C28 51 2.085 1.913 1.558 - 2TET C29 52 2.221 1.868 1.561 - 2TET C30 53 2.283 1.827 1.444 - 2TET C31 54 2.228 1.833 1.318 - 2TET O4 55 2.300 1.787 1.217 - 2TET C32 56 2.272 1.840 1.089 - 2TET C33 57 2.094 1.888 1.313 - 2TET C34 58 2.025 1.929 1.434 - 2TET C35 59 2.295 1.872 1.686 - 2TET C36 60 2.360 1.756 1.733 - 2TET C37 61 2.425 1.746 1.853 - 2TET C38 62 2.423 1.859 1.935 - 2TET C39 63 2.364 1.977 1.898 - 2TET C40 64 2.298 1.982 1.776 - 2TET C41 65 2.373 2.093 1.994 - 2TET N2 66 2.250 2.078 2.074 - 2TET C42 67 2.377 2.232 1.926 - 2TET C43 68 1.993 1.861 1.784 - 2TET C44 69 1.906 1.900 1.887 - 2TET H20 70 1.801 2.195 1.766 - 2TET H21 71 1.942 2.136 1.589 - 2TET H22 72 2.384 1.786 1.448 - 2TET H23 73 2.175 1.803 1.057 - 2TET H24 74 2.354 1.809 1.024 - 2TET H25 75 2.271 1.949 1.083 - 2TET H26 76 2.040 1.903 1.220 - 2TET H27 77 1.923 1.966 1.422 - 2TET H28 78 2.371 1.675 1.660 - 2TET H29 79 2.482 1.656 1.869 - 2TET H30 80 2.486 1.855 2.024 - 2TET H31 81 2.249 2.074 1.748 - 2TET H32 82 2.458 2.083 2.063 - 2TET H33 83 2.175 2.016 2.040 - 2TET H34 84 2.372 2.314 1.999 - 2TET H35 85 2.287 2.246 1.866 - 2TET H36 86 2.466 2.248 1.866 - 2TET H37 87 2.046 1.766 1.795 - 2TET H38 88 1.900 1.845 1.980 - 3TET C45 89 2.230 2.126 2.203 - 3TET O5 90 2.329 2.187 2.247 - 3TET C46 91 2.114 2.089 2.282 - 3TET C47 92 2.021 1.995 2.241 - 3TET C48 93 1.916 1.964 2.325 - 3TET C49 94 1.888 2.035 2.443 - 3TET C50 95 1.769 2.008 2.527 - 3TET C51 96 1.779 2.015 2.667 - 3TET C52 97 1.666 2.010 2.741 - 3TET C53 98 1.543 2.002 2.683 - 3TET O6 99 1.442 1.998 2.770 - 3TET C54 100 1.306 1.998 2.723 - 3TET C55 101 1.527 1.980 2.545 - 3TET C56 102 1.646 1.981 2.464 - 3TET C57 103 1.906 2.009 2.747 - 3TET C58 104 1.946 2.118 2.822 - 3TET C59 105 2.053 2.111 2.907 - 3TET C60 106 2.131 1.989 2.915 - 3TET C61 107 2.103 1.885 2.829 - 3TET C62 108 1.985 1.892 2.749 - 3TET C63 109 2.188 1.756 2.838 - 3TET N3 110 2.261 1.750 2.714 - 3TET C64 111 2.109 1.630 2.851 - 3TET C65 112 1.963 2.148 2.472 - 3TET C66 113 2.074 2.177 2.389 - 3TET H39 114 2.043 1.939 2.151 - 3TET H40 115 1.851 1.882 2.298 - 3TET H41 116 1.664 2.029 2.848 - 3TET H42 117 1.245 1.997 2.814 - 3TET H43 118 1.278 1.905 2.673 - 3TET H44 119 1.282 2.080 2.654 - 3TET H45 120 1.428 1.969 2.505 - 3TET H46 121 1.639 1.960 2.358 - 3TET H47 122 1.882 2.204 2.812 - 3TET H48 123 2.088 2.196 2.965 - 3TET H49 124 2.216 1.984 2.984 - 3TET H50 125 1.957 1.807 2.687 - 3TET H51 126 2.260 1.766 2.920 - 3TET H52 127 2.228 1.811 2.639 - 3TET H53 128 2.169 1.556 2.906 - 3TET H54 129 2.069 1.588 2.759 - 3TET H55 130 2.025 1.645 2.920 - 3TET H56 131 1.948 2.218 2.554 - 3TET H57 132 2.146 2.255 2.409 - 4TET C67 133 2.389 1.699 2.696 - 4TET O7 134 2.438 1.638 2.786 - 4TET C68 135 2.459 1.718 2.571 - 4TET C69 136 2.425 1.827 2.485 - 4TET C70 137 2.505 1.849 2.374 - 4TET C71 138 2.606 1.768 2.337 - 4TET C72 139 2.672 1.791 2.210 - 4TET C73 140 2.724 1.912 2.156 - 4TET C74 141 2.769 1.921 2.018 - 4TET C75 142 2.777 1.809 1.941 - 4TET O8 143 2.832 1.830 1.816 - 4TET C76 144 2.870 1.720 1.734 - 4TET C77 145 2.733 1.684 1.994 - 4TET C78 146 2.682 1.680 2.125 - 4TET C79 147 2.747 2.032 2.237 - 4TET C80 148 2.794 2.025 2.368 - 4TET C81 149 2.789 2.130 2.456 - 4TET C82 150 2.743 2.258 2.419 - 4TET C83 151 2.701 2.274 2.291 - 4TET C84 152 2.699 2.161 2.196 - 4TET C85 153 2.650 2.409 2.247 - 4TET N4 154 2.506 2.409 2.266 - 4TET C86 155 2.685 2.437 2.100 - 4TET C87 156 2.643 1.665 2.419 - 4TET C88 157 2.574 1.643 2.536 - 4TET H58 158 2.349 1.900 2.512 - 4TET H59 159 2.485 1.937 2.315 - 4TET H60 160 2.814 2.009 1.973 - 4TET H61 161 2.953 1.661 1.774 - 4TET H62 162 2.908 1.761 1.640 - 4TET H63 163 2.788 1.650 1.716 - 4TET H64 164 2.737 1.591 1.938 - 4TET H65 165 2.649 1.583 2.161 - 4TET H66 166 2.832 1.928 2.397 - 4TET H67 167 2.827 2.112 2.557 - 4TET H68 168 2.749 2.342 2.489 - 4TET H69 169 2.644 2.180 2.104 - 4TET H70 170 2.690 2.485 2.315 - 4TET H71 171 2.451 2.323 2.267 - 4TET H72 172 2.629 2.378 2.027 - 4TET H73 173 2.790 2.408 2.086 - 4TET H74 174 2.669 2.540 2.069 - 4TET H75 175 2.735 1.613 2.394 - 4TET H76 176 2.617 1.568 2.601 - 5CAP C89 177 2.215 2.336 1.575 - 5CAP O9 178 2.104 2.414 1.639 - 5CAP H77 179 2.180 2.232 1.563 - 5CAP H78 180 2.297 2.331 1.647 - 5CAP H79 181 2.243 2.372 1.476 - 6CAP C90 182 2.344 2.797 2.208 - 6CAP C91 183 2.428 2.763 2.332 - 6CAP C92 184 2.348 2.775 2.459 - 6CAP C93 185 2.538 2.867 2.341 - 6CAP O10 186 2.502 2.640 2.317 - 6CAP C94 187 2.437 2.522 2.294 - 6CAP O11 188 2.315 2.506 2.312 - 6CAP H80 189 2.384 2.773 2.109 - 6CAP H81 190 2.326 2.904 2.207 - 6CAP H82 191 2.246 2.748 2.213 - 6CAP H83 192 2.309 2.874 2.484 - 6CAP H84 193 2.395 2.737 2.551 - 6CAP H85 194 2.260 2.712 2.452 - 6CAP H86 195 2.580 2.898 2.245 - 6CAP H87 196 2.505 2.951 2.403 - 6CAP H88 197 2.627 2.824 2.388 - 4.36618 4.36618 4.36618 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22000.0 - 197 - 1TET C1 1 1.926 2.339 1.529 - 1TET O1 2 1.909 2.272 1.430 - 1TET C2 3 1.811 2.412 1.590 - 1TET C3 4 1.686 2.430 1.531 - 1TET C4 5 1.590 2.509 1.596 - 1TET C5 6 1.621 2.580 1.718 - 1TET C6 7 1.524 2.675 1.774 - 1TET C7 8 1.490 2.687 1.913 - 1TET C8 9 1.407 2.790 1.959 - 1TET C9 10 1.340 2.870 1.872 - 1TET O2 11 1.250 2.959 1.925 - 1TET C10 12 1.237 3.089 1.864 - 1TET C11 13 1.362 2.856 1.732 - 1TET C12 14 1.455 2.766 1.686 - 1TET C13 15 1.531 2.591 2.019 - 1TET C14 16 1.581 2.638 2.143 - 1TET C15 17 1.594 2.546 2.247 - 1TET C16 18 1.571 2.411 2.226 - 1TET C17 19 1.534 2.363 2.098 - 1TET C18 20 1.521 2.455 1.997 - 1TET C19 21 1.512 2.214 2.089 - 1TET N1 22 1.626 2.166 2.012 - 1TET C20 23 1.383 2.170 2.017 - 1TET C21 24 1.744 2.558 1.776 - 1TET C22 25 1.837 2.477 1.715 - 1TET H1 26 1.652 2.379 1.440 - 1TET H2 27 1.489 2.519 1.558 - 1TET H3 28 1.381 2.803 2.064 - 1TET H4 29 1.329 3.128 1.822 - 1TET H5 30 1.208 3.158 1.943 - 1TET H6 31 1.159 3.093 1.787 - 1TET H7 32 1.306 2.924 1.668 - 1TET H8 33 1.481 2.747 1.582 - 1TET H9 34 1.610 2.742 2.162 - 1TET H10 35 1.623 2.582 2.345 - 1TET H11 36 1.578 2.344 2.311 - 1TET H12 37 1.497 2.420 1.896 - 1TET H13 38 1.517 2.166 2.188 - 1TET H14 39 1.667 2.242 1.957 - 1TET H15 40 1.298 2.193 2.082 - 1TET H16 41 1.386 2.064 1.996 - 1TET H17 42 1.356 2.227 1.927 - 1TET H18 43 1.763 2.608 1.871 - 1TET H19 44 1.927 2.463 1.773 - 2TET C23 45 1.706 2.052 2.029 - 2TET O3 46 1.705 1.995 2.135 - 2TET C24 47 1.804 2.018 1.931 - 2TET C25 48 1.799 2.071 1.803 - 2TET C26 49 1.883 2.031 1.700 - 2TET C27 50 1.974 1.933 1.723 - 2TET C28 51 2.061 1.881 1.612 - 2TET C29 52 2.203 1.854 1.627 - 2TET C30 53 2.281 1.812 1.518 - 2TET C31 54 2.230 1.795 1.392 - 2TET O4 55 2.319 1.746 1.298 - 2TET C32 56 2.277 1.727 1.165 - 2TET C33 57 2.095 1.822 1.378 - 2TET C34 58 2.010 1.859 1.485 - 2TET C35 59 2.280 1.884 1.754 - 2TET C36 60 2.377 1.783 1.792 - 2TET C37 61 2.461 1.802 1.907 - 2TET C38 62 2.443 1.914 1.981 - 2TET C39 63 2.347 2.013 1.947 - 2TET C40 64 2.263 1.995 1.838 - 2TET C41 65 2.352 2.150 2.022 - 2TET N2 66 2.243 2.127 2.115 - 2TET C42 67 2.324 2.270 1.942 - 2TET C43 68 1.983 1.876 1.847 - 2TET C44 69 1.901 1.913 1.957 - 2TET H20 70 1.730 2.154 1.789 - 2TET H21 71 1.873 2.073 1.600 - 2TET H22 72 2.386 1.789 1.537 - 2TET H23 73 2.360 1.689 1.104 - 2TET H24 74 2.242 1.821 1.119 - 2TET H25 75 2.192 1.662 1.144 - 2TET H26 76 2.052 1.800 1.281 - 2TET H27 77 1.904 1.877 1.472 - 2TET H28 78 2.390 1.687 1.743 - 2TET H29 79 2.533 1.723 1.926 - 2TET H30 80 2.510 1.937 2.063 - 2TET H31 81 2.189 2.070 1.810 - 2TET H32 82 2.446 2.160 2.077 - 2TET H33 83 2.159 2.092 2.070 - 2TET H34 84 2.388 2.267 1.854 - 2TET H35 85 2.340 2.360 2.004 - 2TET H36 86 2.221 2.272 1.907 - 2TET H37 87 2.055 1.797 1.862 - 2TET H38 88 1.907 1.862 2.052 - 3TET C45 89 2.250 2.138 2.257 - 3TET O5 90 2.362 2.155 2.311 - 3TET C46 91 2.137 2.123 2.349 - 3TET C47 92 2.010 2.078 2.307 - 3TET C48 93 1.903 2.056 2.396 - 3TET C49 94 1.910 2.094 2.532 - 3TET C50 95 1.795 2.077 2.625 - 3TET C51 96 1.807 2.026 2.755 - 3TET C52 97 1.690 2.033 2.835 - 3TET C53 98 1.569 2.072 2.790 - 3TET O6 99 1.467 2.076 2.881 - 3TET C54 100 1.335 2.095 2.829 - 3TET C55 101 1.555 2.115 2.661 - 3TET C56 102 1.666 2.117 2.573 - 3TET C57 103 1.927 1.975 2.813 - 3TET C58 104 1.963 2.015 2.943 - 3TET C59 105 2.065 1.950 3.007 - 3TET C60 106 2.134 1.846 2.949 - 3TET C61 107 2.103 1.798 2.820 - 3TET C62 108 2.000 1.873 2.750 - 3TET C63 109 2.167 1.679 2.765 - 3TET N3 110 2.252 1.720 2.657 - 3TET C64 111 2.060 1.585 2.708 - 3TET C65 112 2.033 2.140 2.573 - 3TET C66 113 2.146 2.155 2.487 - 3TET H39 114 1.985 2.051 2.205 - 3TET H40 115 1.811 2.012 2.357 - 3TET H41 116 1.705 1.996 2.936 - 3TET H42 117 1.281 2.100 2.925 - 3TET H43 118 1.302 2.008 2.772 - 3TET H44 119 1.323 2.187 2.772 - 3TET H45 120 1.459 2.136 2.617 - 3TET H46 121 1.659 2.152 2.471 - 3TET H47 122 1.905 2.094 2.991 - 3TET H48 123 2.081 1.979 3.110 - 3TET H49 124 2.210 1.786 2.999 - 3TET H50 125 1.978 1.847 2.648 - 3TET H51 126 2.220 1.624 2.845 - 3TET H52 127 2.256 1.818 2.633 - 3TET H53 128 1.993 1.555 2.788 - 3TET H54 129 2.110 1.495 2.671 - 3TET H55 130 2.000 1.632 2.629 - 3TET H56 131 2.048 2.165 2.677 - 3TET H57 132 2.242 2.189 2.525 - 4TET C67 133 2.349 1.636 2.606 - 4TET O7 134 2.353 1.521 2.643 - 4TET C68 135 2.442 1.693 2.508 - 4TET C69 136 2.415 1.804 2.434 - 4TET C70 137 2.500 1.838 2.332 - 4TET C71 138 2.619 1.778 2.308 - 4TET C72 139 2.718 1.816 2.208 - 4TET C73 140 2.785 1.937 2.196 - 4TET C74 141 2.882 1.952 2.088 - 4TET C75 142 2.910 1.853 1.991 - 4TET O8 143 2.998 1.887 1.891 - 4TET C76 144 3.034 1.795 1.787 - 4TET C77 145 2.843 1.732 2.005 - 4TET C78 146 2.753 1.713 2.111 - 4TET C79 147 2.762 2.052 2.286 - 4TET C80 148 2.756 2.034 2.424 - 4TET C81 149 2.742 2.145 2.509 - 4TET C82 150 2.709 2.268 2.459 - 4TET C83 151 2.699 2.287 2.321 - 4TET C84 152 2.730 2.180 2.239 - 4TET C85 153 2.655 2.422 2.265 - 4TET N4 154 2.513 2.433 2.226 - 4TET C86 155 2.747 2.464 2.147 - 4TET C87 156 2.641 1.666 2.393 - 4TET C88 157 2.556 1.616 2.488 - 4TET H58 158 2.326 1.862 2.459 - 4TET H59 159 2.467 1.927 2.279 - 4TET H60 160 2.947 2.038 2.075 - 4TET H61 161 3.099 1.846 1.715 - 4TET H62 162 2.946 1.768 1.729 - 4TET H63 163 3.085 1.707 1.825 - 4TET H64 164 2.859 1.650 1.936 - 4TET H65 165 2.700 1.619 2.122 - 4TET H66 166 2.780 1.935 2.464 - 4TET H67 167 2.751 2.148 2.617 - 4TET H68 168 2.694 2.347 2.532 - 4TET H69 169 2.721 2.189 2.131 - 4TET H70 170 2.670 2.492 2.348 - 4TET H71 171 2.460 2.352 2.255 - 4TET H72 172 2.735 2.572 2.133 - 4TET H73 173 2.728 2.407 2.056 - 4TET H74 174 2.851 2.452 2.177 - 4TET H75 175 2.730 1.608 2.373 - 4TET H76 176 2.573 1.523 2.541 - 5CAP C89 177 2.145 2.248 1.550 - 5CAP O9 178 2.041 2.339 1.598 - 5CAP H77 179 2.186 2.200 1.640 - 5CAP H78 180 2.224 2.304 1.500 - 5CAP H79 181 2.102 2.176 1.479 - 6CAP C90 182 2.352 2.852 2.228 - 6CAP C91 183 2.461 2.781 2.157 - 6CAP C92 184 2.587 2.868 2.152 - 6CAP C93 185 2.420 2.751 2.010 - 6CAP O10 186 2.505 2.665 2.235 - 6CAP C94 187 2.436 2.548 2.231 - 6CAP O11 188 2.319 2.536 2.208 - 6CAP H80 189 2.267 2.790 2.259 - 6CAP H81 190 2.323 2.931 2.158 - 6CAP H82 191 2.396 2.895 2.318 - 6CAP H83 192 2.631 2.862 2.252 - 6CAP H84 193 2.553 2.971 2.135 - 6CAP H85 194 2.659 2.834 2.076 - 6CAP H86 195 2.324 2.700 2.004 - 6CAP H87 196 2.414 2.836 1.941 - 6CAP H88 197 2.496 2.684 1.969 - 4.36067 4.36067 4.36067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24000.0 - 197 - 1TET C1 1 1.518 2.781 1.699 - 1TET O1 2 1.636 2.762 1.693 - 1TET C2 3 1.432 2.672 1.743 - 1TET C3 4 1.483 2.539 1.738 - 1TET C4 5 1.402 2.431 1.786 - 1TET C5 6 1.271 2.447 1.833 - 1TET C6 7 1.193 2.329 1.879 - 1TET C7 8 1.237 2.244 1.976 - 1TET C8 9 1.159 2.129 1.998 - 1TET C9 10 1.034 2.106 1.935 - 1TET O2 11 0.962 1.990 1.979 - 1TET C10 12 0.849 1.950 1.900 - 1TET C11 13 0.992 2.199 1.842 - 1TET C12 14 1.074 2.315 1.817 - 1TET C13 15 1.363 2.267 2.057 - 1TET C14 16 1.391 2.391 2.116 - 1TET C15 17 1.517 2.410 2.180 - 1TET C16 18 1.610 2.307 2.187 - 1TET C17 19 1.579 2.183 2.135 - 1TET C18 20 1.453 2.165 2.067 - 1TET C19 21 1.678 2.067 2.146 - 1TET N1 22 1.750 2.053 2.025 - 1TET C20 23 1.606 1.937 2.182 - 1TET C21 24 1.213 2.577 1.821 - 1TET C22 25 1.296 2.686 1.789 - 1TET H1 26 1.585 2.521 1.706 - 1TET H2 27 1.449 2.334 1.771 - 1TET H3 28 1.184 2.064 2.080 - 1TET H4 29 0.783 2.036 1.906 - 1TET H5 30 0.806 1.857 1.940 - 1TET H6 31 0.891 1.935 1.799 - 1TET H7 32 0.905 2.179 1.780 - 1TET H8 33 1.041 2.382 1.738 - 1TET H9 34 1.327 2.479 2.112 - 1TET H10 35 1.528 2.511 2.218 - 1TET H11 36 1.705 2.319 2.238 - 1TET H12 37 1.431 2.075 2.010 - 1TET H13 38 1.743 2.092 2.230 - 1TET H14 39 1.703 2.078 1.937 - 1TET H15 40 1.681 1.857 2.187 - 1TET H16 41 1.533 1.907 2.106 - 1TET H17 42 1.560 1.949 2.280 - 1TET H18 43 1.112 2.599 1.855 - 1TET H19 44 1.258 2.788 1.798 - 2TET C23 45 1.879 2.003 2.021 - 2TET O3 46 1.936 1.968 2.124 - 2TET C24 47 1.956 2.005 1.891 - 2TET C25 48 1.920 2.096 1.795 - 2TET C26 49 2.003 2.111 1.681 - 2TET C27 50 2.109 2.024 1.655 - 2TET C28 51 2.190 2.040 1.537 - 2TET C29 52 2.333 2.013 1.529 - 2TET C30 53 2.403 2.026 1.410 - 2TET C31 54 2.340 2.056 1.289 - 2TET O4 55 2.411 2.074 1.176 - 2TET C32 56 2.361 2.010 1.062 - 2TET C33 57 2.197 2.074 1.289 - 2TET C34 58 2.124 2.074 1.416 - 2TET C35 59 2.427 1.985 1.644 - 2TET C36 60 2.503 1.867 1.632 - 2TET C37 61 2.596 1.836 1.733 - 2TET C38 62 2.603 1.910 1.847 - 2TET C39 63 2.522 2.023 1.863 - 2TET C40 64 2.436 2.060 1.760 - 2TET C41 65 2.544 2.106 1.992 - 2TET N2 66 2.415 2.123 2.055 - 2TET C42 67 2.622 2.234 1.954 - 2TET C43 68 2.135 1.929 1.756 - 2TET C44 69 2.057 1.918 1.870 - 2TET H20 70 1.841 2.171 1.801 - 2TET H21 71 1.968 2.192 1.616 - 2TET H22 72 2.510 2.006 1.412 - 2TET H23 73 2.332 2.090 0.993 - 2TET H24 74 2.274 1.947 1.086 - 2TET H25 75 2.440 1.948 1.018 - 2TET H26 76 2.144 2.101 1.199 - 2TET H27 77 2.015 2.076 1.424 - 2TET H28 78 2.477 1.799 1.551 - 2TET H29 79 2.653 1.744 1.727 - 2TET H30 80 2.676 1.876 1.920 - 2TET H31 81 2.384 2.156 1.761 - 2TET H32 82 2.601 2.038 2.056 - 2TET H33 83 2.329 2.093 2.007 - 2TET H34 84 2.560 2.297 1.890 - 2TET H35 85 2.714 2.207 1.902 - 2TET H36 86 2.655 2.287 2.043 - 2TET H37 87 2.214 1.858 1.736 - 2TET H38 88 2.085 1.843 1.943 - 3TET C45 89 2.395 2.172 2.178 - 3TET O5 90 2.492 2.178 2.256 - 3TET C46 91 2.270 2.238 2.217 - 3TET C47 92 2.168 2.264 2.125 - 3TET C48 93 2.054 2.327 2.159 - 3TET C49 94 2.037 2.385 2.288 - 3TET C50 95 1.922 2.477 2.310 - 3TET C51 96 1.843 2.492 2.425 - 3TET C52 97 1.741 2.599 2.438 - 3TET C53 98 1.718 2.686 2.331 - 3TET O6 99 1.630 2.790 2.343 - 3TET C54 100 1.530 2.788 2.444 - 3TET C55 101 1.801 2.672 2.217 - 3TET C56 102 1.895 2.573 2.208 - 3TET C57 103 1.856 2.405 2.540 - 3TET C58 104 1.887 2.462 2.666 - 3TET C59 105 1.913 2.382 2.776 - 3TET C60 106 1.916 2.243 2.756 - 3TET C61 107 1.893 2.186 2.630 - 3TET C62 108 1.857 2.265 2.522 - 3TET C63 109 1.915 2.037 2.628 - 3TET N3 110 2.017 1.998 2.540 - 3TET C64 111 1.777 1.977 2.591 - 3TET C65 112 2.133 2.357 2.383 - 3TET C66 113 2.251 2.287 2.349 - 3TET H39 114 2.175 2.232 2.021 - 3TET H40 115 1.979 2.346 2.084 - 3TET H41 116 1.694 2.612 2.536 - 3TET H42 117 1.465 2.877 2.443 - 3TET H43 118 1.570 2.772 2.545 - 3TET H44 119 1.466 2.701 2.426 - 3TET H45 120 1.801 2.737 2.131 - 3TET H46 121 1.961 2.555 2.123 - 3TET H47 122 1.890 2.570 2.680 - 3TET H48 123 1.938 2.425 2.873 - 3TET H49 124 1.943 2.186 2.844 - 3TET H50 125 1.851 2.225 2.422 - 3TET H51 126 1.929 1.999 2.730 - 3TET H52 127 2.007 2.021 2.441 - 3TET H53 128 1.703 2.022 2.657 - 3TET H54 129 1.785 1.870 2.612 - 3TET H55 130 1.748 1.990 2.486 - 3TET H56 131 2.128 2.388 2.487 - 3TET H57 132 2.329 2.276 2.423 - 4TET C67 133 2.132 1.933 2.575 - 4TET O7 134 2.173 1.924 2.692 - 4TET C68 135 2.234 1.878 2.477 - 4TET C69 136 2.229 1.906 2.336 - 4TET C70 137 2.321 1.853 2.244 - 4TET C71 138 2.427 1.779 2.288 - 4TET C72 139 2.531 1.723 2.186 - 4TET C73 140 2.669 1.724 2.214 - 4TET C74 141 2.754 1.679 2.112 - 4TET C75 142 2.713 1.623 1.990 - 4TET O8 143 2.781 1.570 1.880 - 4TET C76 144 2.921 1.580 1.890 - 4TET C77 145 2.575 1.616 1.969 - 4TET C78 146 2.487 1.666 2.064 - 4TET C79 147 2.733 1.789 2.334 - 4TET C80 148 2.840 1.723 2.397 - 4TET C81 149 2.901 1.779 2.507 - 4TET C82 150 2.861 1.902 2.557 - 4TET C83 151 2.758 1.975 2.490 - 4TET C84 152 2.691 1.914 2.379 - 4TET C85 153 2.709 2.110 2.546 - 4TET N4 154 2.790 2.152 2.665 - 4TET C86 155 2.568 2.092 2.605 - 4TET C87 156 2.433 1.746 2.426 - 4TET C88 157 2.337 1.798 2.522 - 4TET H58 158 2.154 1.974 2.297 - 4TET H59 159 2.309 1.874 2.139 - 4TET H60 160 2.861 1.685 2.131 - 4TET H61 161 2.948 1.686 1.887 - 4TET H62 162 2.967 1.527 1.805 - 4TET H63 163 2.962 1.531 1.979 - 4TET H64 164 2.537 1.584 1.872 - 4TET H65 165 2.383 1.664 2.033 - 4TET H66 166 2.878 1.626 2.368 - 4TET H67 167 2.982 1.719 2.549 - 4TET H68 168 2.908 1.932 2.649 - 4TET H69 169 2.621 1.978 2.327 - 4TET H70 170 2.707 2.191 2.472 - 4TET H71 171 2.750 2.137 2.757 - 4TET H72 172 2.526 2.190 2.633 - 4TET H73 173 2.568 2.036 2.698 - 4TET H74 174 2.506 2.044 2.528 - 4TET H75 175 2.510 1.679 2.464 - 4TET H76 176 2.363 1.772 2.623 - 5CAP C89 177 1.544 3.004 1.620 - 5CAP O9 178 1.463 2.901 1.671 - 5CAP H77 179 1.485 3.057 1.545 - 5CAP H78 180 1.630 2.965 1.564 - 5CAP H79 181 1.581 3.075 1.695 - 6CAP C90 182 3.110 2.455 2.607 - 6CAP C91 183 2.975 2.428 2.538 - 6CAP C92 184 2.986 2.447 2.386 - 6CAP C93 185 2.875 2.527 2.586 - 6CAP O10 186 2.933 2.297 2.552 - 6CAP C94 187 2.878 2.252 2.663 - 6CAP O11 188 2.903 2.288 2.778 - 6CAP H80 189 3.101 2.454 2.716 - 6CAP H81 190 3.156 2.552 2.583 - 6CAP H82 191 3.183 2.385 2.567 - 6CAP H83 192 3.076 2.392 2.356 - 6CAP H84 193 2.988 2.555 2.373 - 6CAP H85 194 2.903 2.408 2.326 - 6CAP H86 195 2.902 2.627 2.550 - 6CAP H87 196 2.783 2.498 2.534 - 6CAP H88 197 2.859 2.533 2.693 - 4.36569 4.36569 4.36569 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26000.0 - 197 - 1TET C1 1 2.030 2.439 1.576 - 1TET O1 2 2.030 2.416 1.453 - 1TET C2 3 1.903 2.486 1.633 - 1TET C3 4 1.782 2.479 1.566 - 1TET C4 5 1.662 2.533 1.612 - 1TET C5 6 1.654 2.591 1.735 - 1TET C6 7 1.526 2.657 1.782 - 1TET C7 8 1.483 2.668 1.916 - 1TET C8 9 1.372 2.747 1.955 - 1TET C9 10 1.299 2.814 1.858 - 1TET O2 11 1.186 2.881 1.902 - 1TET C10 12 1.131 2.984 1.815 - 1TET C11 13 1.340 2.805 1.725 - 1TET C12 14 1.457 2.733 1.691 - 1TET C13 15 1.548 2.601 2.028 - 1TET C14 16 1.628 2.675 2.119 - 1TET C15 17 1.697 2.610 2.219 - 1TET C16 18 1.692 2.468 2.239 - 1TET C17 19 1.620 2.393 2.142 - 1TET C18 20 1.549 2.462 2.039 - 1TET C19 21 1.625 2.244 2.152 - 1TET N1 22 1.710 2.205 2.046 - 1TET C20 23 1.483 2.181 2.164 - 1TET C21 24 1.774 2.589 1.810 - 1TET C22 25 1.896 2.538 1.763 - 1TET H1 26 1.786 2.422 1.474 - 1TET H2 27 1.578 2.537 1.542 - 1TET H3 28 1.336 2.754 2.058 - 1TET H4 29 1.071 3.053 1.874 - 1TET H5 30 1.062 2.944 1.739 - 1TET H6 31 1.214 3.042 1.774 - 1TET H7 32 1.280 2.849 1.645 - 1TET H8 33 1.492 2.728 1.588 - 1TET H9 34 1.631 2.783 2.106 - 1TET H10 35 1.755 2.666 2.290 - 1TET H11 36 1.749 2.419 2.317 - 1TET H12 37 1.492 2.416 1.958 - 1TET H13 38 1.676 2.207 2.241 - 1TET H14 39 1.752 2.275 1.985 - 1TET H15 40 1.447 2.191 2.266 - 1TET H16 41 1.491 2.074 2.141 - 1TET H17 42 1.408 2.217 2.094 - 1TET H18 43 1.772 2.625 1.912 - 1TET H19 44 1.981 2.536 1.830 - 2TET C23 45 1.754 2.079 2.024 - 2TET O3 46 1.724 1.990 2.103 - 2TET C24 47 1.839 2.046 1.909 - 2TET C25 48 1.863 2.136 1.802 - 2TET C26 49 1.933 2.092 1.689 - 2TET C27 50 1.987 1.969 1.676 - 2TET C28 51 2.050 1.932 1.553 - 2TET C29 52 2.175 1.869 1.544 - 2TET C30 53 2.224 1.832 1.416 - 2TET C31 54 2.150 1.844 1.304 - 2TET O4 55 2.209 1.792 1.189 - 2TET C32 56 2.118 1.763 1.080 - 2TET C33 57 2.027 1.907 1.313 - 2TET C34 58 1.971 1.952 1.436 - 2TET C35 59 2.263 1.853 1.661 - 2TET C36 60 2.337 1.739 1.674 - 2TET C37 61 2.416 1.721 1.785 - 2TET C38 62 2.422 1.821 1.887 - 2TET C39 63 2.344 1.938 1.877 - 2TET C40 64 2.266 1.954 1.758 - 2TET C41 65 2.346 2.039 1.987 - 2TET N2 66 2.237 2.021 2.083 - 2TET C42 67 2.336 2.185 1.939 - 2TET C43 68 1.963 1.881 1.784 - 2TET C44 69 1.889 1.916 1.900 - 2TET H20 70 1.824 2.237 1.803 - 2TET H21 71 1.930 2.151 1.597 - 2TET H22 72 2.327 1.797 1.402 - 2TET H23 73 2.081 1.856 1.034 - 2TET H24 74 2.034 1.704 1.118 - 2TET H25 75 2.176 1.713 1.003 - 2TET H26 76 1.960 1.901 1.227 - 2TET H27 77 1.873 1.997 1.435 - 2TET H28 78 2.331 1.664 1.595 - 2TET H29 79 2.481 1.635 1.798 - 2TET H30 80 2.468 1.794 1.981 - 2TET H31 81 2.215 2.045 1.731 - 2TET H32 82 2.443 2.025 2.036 - 2TET H33 83 2.145 1.998 2.043 - 2TET H34 84 2.414 2.213 1.868 - 2TET H35 85 2.344 2.256 2.023 - 2TET H36 86 2.242 2.195 1.884 - 2TET H37 87 2.006 1.783 1.771 - 2TET H38 88 1.865 1.842 1.976 - 3TET C45 89 2.230 2.085 2.210 - 3TET O5 90 2.332 2.146 2.255 - 3TET C46 91 2.111 2.070 2.299 - 3TET C47 92 2.020 1.969 2.277 - 3TET C48 93 1.915 1.955 2.359 - 3TET C49 94 1.888 2.048 2.463 - 3TET C50 95 1.768 2.026 2.557 - 3TET C51 96 1.782 2.030 2.697 - 3TET C52 97 1.667 2.032 2.781 - 3TET C53 98 1.541 2.024 2.718 - 3TET O6 99 1.439 2.010 2.808 - 3TET C54 100 1.303 2.022 2.747 - 3TET C55 101 1.528 2.019 2.577 - 3TET C56 102 1.642 2.029 2.501 - 3TET C57 103 1.915 2.023 2.763 - 3TET C58 104 1.949 2.120 2.853 - 3TET C59 105 2.071 2.109 2.929 - 3TET C60 106 2.152 1.995 2.912 - 3TET C61 107 2.105 1.889 2.820 - 3TET C62 108 1.994 1.912 2.744 - 3TET C63 109 2.193 1.762 2.809 - 3TET N3 110 2.252 1.761 2.676 - 3TET C64 111 2.110 1.643 2.834 - 3TET C65 112 1.972 2.158 2.480 - 3TET C66 113 2.085 2.166 2.404 - 3TET H39 114 2.035 1.895 2.199 - 3TET H40 115 1.843 1.875 2.346 - 3TET H41 116 1.674 2.026 2.890 - 3TET H42 117 1.232 2.017 2.830 - 3TET H43 118 1.278 1.954 2.665 - 3TET H44 119 1.292 2.121 2.702 - 3TET H45 120 1.432 2.013 2.528 - 3TET H46 121 1.618 2.030 2.395 - 3TET H47 122 1.885 2.204 2.875 - 3TET H48 123 2.099 2.191 2.994 - 3TET H49 124 2.243 1.987 2.969 - 3TET H50 125 1.966 1.832 2.676 - 3TET H51 126 2.270 1.767 2.887 - 3TET H52 127 2.228 1.843 2.620 - 3TET H53 128 2.026 1.633 2.764 - 3TET H54 129 2.067 1.645 2.935 - 3TET H55 130 2.170 1.551 2.829 - 3TET H56 131 1.947 2.232 2.555 - 3TET H57 132 2.156 2.248 2.416 - 4TET C67 133 2.371 1.695 2.647 - 4TET O7 134 2.413 1.614 2.730 - 4TET C68 135 2.440 1.718 2.518 - 4TET C69 136 2.413 1.832 2.438 - 4TET C70 137 2.493 1.851 2.321 - 4TET C71 138 2.586 1.756 2.281 - 4TET C72 139 2.673 1.775 2.162 - 4TET C73 140 2.751 1.899 2.138 - 4TET C74 141 2.832 1.904 2.030 - 4TET C75 142 2.853 1.798 1.941 - 4TET O8 143 2.953 1.800 1.845 - 4TET C76 144 3.057 1.895 1.836 - 4TET C77 145 2.776 1.683 1.961 - 4TET C78 146 2.684 1.671 2.070 - 4TET C79 147 2.747 2.010 2.236 - 4TET C80 148 2.795 1.993 2.364 - 4TET C81 149 2.796 2.098 2.454 - 4TET C82 150 2.745 2.224 2.418 - 4TET C83 151 2.692 2.251 2.294 - 4TET C84 152 2.695 2.145 2.199 - 4TET C85 153 2.644 2.395 2.266 - 4TET N4 154 2.500 2.398 2.275 - 4TET C86 155 2.693 2.453 2.132 - 4TET C87 156 2.604 1.643 2.359 - 4TET C88 157 2.541 1.626 2.478 - 4TET H58 158 2.335 1.899 2.471 - 4TET H59 159 2.464 1.936 2.261 - 4TET H60 160 2.888 1.994 2.005 - 4TET H61 161 3.087 1.923 1.938 - 4TET H62 162 3.024 1.989 1.791 - 4TET H63 163 3.147 1.857 1.787 - 4TET H64 164 2.798 1.603 1.892 - 4TET H65 165 2.632 1.576 2.073 - 4TET H66 166 2.828 1.897 2.404 - 4TET H67 167 2.834 2.081 2.554 - 4TET H68 168 2.754 2.291 2.503 - 4TET H69 169 2.659 2.157 2.098 - 4TET H70 170 2.684 2.462 2.342 - 4TET H71 171 2.441 2.317 2.257 - 4TET H72 172 2.801 2.475 2.131 - 4TET H73 173 2.637 2.544 2.113 - 4TET H74 174 2.673 2.384 2.050 - 4TET H75 175 2.689 1.580 2.333 - 4TET H76 176 2.567 1.546 2.548 - 5CAP C89 177 2.254 2.378 1.579 - 5CAP O9 178 2.139 2.422 1.652 - 5CAP H77 179 2.238 2.285 1.523 - 5CAP H78 180 2.329 2.349 1.652 - 5CAP H79 181 2.294 2.454 1.511 - 6CAP C90 182 2.322 2.788 2.308 - 6CAP C91 183 2.455 2.747 2.371 - 6CAP C92 184 2.436 2.743 2.525 - 6CAP C93 185 2.563 2.846 2.342 - 6CAP O10 186 2.500 2.626 2.320 - 6CAP C94 187 2.438 2.508 2.331 - 6CAP O11 188 2.329 2.489 2.380 - 6CAP H80 189 2.237 2.730 2.343 - 6CAP H81 190 2.339 2.785 2.199 - 6CAP H82 191 2.303 2.889 2.343 - 6CAP H83 192 2.384 2.832 2.562 - 6CAP H84 193 2.536 2.738 2.567 - 6CAP H85 194 2.389 2.647 2.550 - 6CAP H86 195 2.526 2.946 2.370 - 6CAP H87 196 2.651 2.826 2.402 - 6CAP H88 197 2.588 2.852 2.235 - 4.36856 4.36856 4.36856 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44000.0 - 197 - 1TET C1 1 1.726 2.279 1.533 - 1TET O1 2 1.753 2.178 1.463 - 1TET C2 3 1.613 2.271 1.625 - 1TET C3 4 1.516 2.167 1.607 - 1TET C4 5 1.404 2.161 1.687 - 1TET C5 6 1.382 2.255 1.785 - 1TET C6 7 1.252 2.249 1.870 - 1TET C7 8 1.248 2.276 2.004 - 1TET C8 9 1.130 2.270 2.079 - 1TET C9 10 1.002 2.244 2.016 - 1TET O2 11 0.882 2.237 2.078 - 1TET C10 12 0.866 2.333 2.187 - 1TET C11 13 1.008 2.212 1.880 - 1TET C12 14 1.130 2.210 1.806 - 1TET C13 15 1.364 2.308 2.090 - 1TET C14 16 1.381 2.425 2.163 - 1TET C15 17 1.490 2.448 2.248 - 1TET C16 18 1.591 2.351 2.259 - 1TET C17 19 1.579 2.227 2.192 - 1TET C18 20 1.466 2.208 2.104 - 1TET C19 21 1.681 2.125 2.212 - 1TET N1 22 1.763 2.121 2.092 - 1TET C20 23 1.621 1.985 2.236 - 1TET C21 24 1.477 2.355 1.810 - 1TET C22 25 1.589 2.361 1.732 - 1TET H1 26 1.534 2.086 1.536 - 1TET H2 27 1.335 2.077 1.678 - 1TET H3 28 1.145 2.290 2.185 - 1TET H4 29 0.760 2.334 2.213 - 1TET H5 30 0.885 2.435 2.151 - 1TET H6 31 0.934 2.314 2.270 - 1TET H7 32 0.917 2.177 1.833 - 1TET H8 33 1.132 2.192 1.699 - 1TET H9 34 1.308 2.505 2.157 - 1TET H10 35 1.491 2.536 2.312 - 1TET H11 36 1.671 2.379 2.327 - 1TET H12 37 1.459 2.111 2.055 - 1TET H13 38 1.744 2.155 2.297 - 1TET H14 39 1.723 2.142 2.000 - 1TET H15 40 1.558 1.988 2.325 - 1TET H16 41 1.703 1.913 2.241 - 1TET H17 42 1.558 1.951 2.153 - 1TET H18 43 1.467 2.435 1.881 - 1TET H19 44 1.662 2.438 1.755 - 2TET C23 45 1.900 2.090 2.096 - 2TET O3 46 1.957 2.073 2.205 - 2TET C24 47 1.966 2.074 1.961 - 2TET C25 48 1.932 2.161 1.856 - 2TET C26 49 2.001 2.144 1.736 - 2TET C27 50 2.103 2.048 1.716 - 2TET C28 51 2.165 2.029 1.581 - 2TET C29 52 2.305 2.016 1.554 - 2TET C30 53 2.349 2.002 1.420 - 2TET C31 54 2.262 2.004 1.312 - 2TET O4 55 2.328 2.009 1.191 - 2TET C32 56 2.258 2.000 1.063 - 2TET C33 57 2.129 2.035 1.343 - 2TET C34 58 2.081 2.045 1.476 - 2TET C35 59 2.411 2.012 1.654 - 2TET C36 60 2.516 1.914 1.651 - 2TET C37 61 2.619 1.922 1.744 - 2TET C38 62 2.625 2.014 1.846 - 2TET C39 63 2.523 2.114 1.855 - 2TET C40 64 2.415 2.106 1.758 - 2TET C41 65 2.530 2.220 1.964 - 2TET N2 66 2.403 2.234 2.040 - 2TET C42 67 2.583 2.347 1.891 - 2TET C43 68 2.151 1.974 1.824 - 2TET C44 69 2.078 1.986 1.943 - 2TET H20 70 1.848 2.231 1.851 - 2TET H21 71 1.961 2.203 1.653 - 2TET H22 72 2.455 1.994 1.399 - 2TET H23 73 2.191 2.085 1.055 - 2TET H24 74 2.194 1.910 1.058 - 2TET H25 75 2.322 1.995 0.975 - 2TET H26 76 2.061 2.049 1.260 - 2TET H27 77 1.974 2.063 1.488 - 2TET H28 78 2.512 1.834 1.576 - 2TET H29 79 2.704 1.855 1.737 - 2TET H30 80 2.714 2.026 1.907 - 2TET H31 81 2.342 2.187 1.768 - 2TET H32 82 2.600 2.185 2.040 - 2TET H33 83 2.320 2.255 1.985 - 2TET H34 84 2.681 2.328 1.846 - 2TET H35 85 2.607 2.420 1.969 - 2TET H36 86 2.513 2.386 1.818 - 2TET H37 87 2.239 1.911 1.824 - 2TET H38 88 2.105 1.923 2.026 - 3TET C45 89 2.400 2.275 2.169 - 3TET O5 90 2.509 2.296 2.226 - 3TET C46 91 2.274 2.324 2.229 - 3TET C47 92 2.151 2.322 2.150 - 3TET C48 93 2.040 2.388 2.196 - 3TET C49 94 2.037 2.449 2.324 - 3TET C50 95 1.920 2.516 2.368 - 3TET C51 96 1.859 2.482 2.493 - 3TET C52 97 1.752 2.566 2.532 - 3TET C53 98 1.700 2.681 2.460 - 3TET O6 99 1.600 2.756 2.518 - 3TET C54 100 1.588 2.892 2.471 - 3TET C55 101 1.765 2.712 2.343 - 3TET C56 102 1.873 2.631 2.298 - 3TET C57 103 1.903 2.371 2.580 - 3TET C58 104 1.905 2.386 2.720 - 3TET C59 105 1.929 2.286 2.808 - 3TET C60 106 1.956 2.159 2.756 - 3TET C61 107 1.959 2.139 2.622 - 3TET C62 108 1.936 2.242 2.531 - 3TET C63 109 1.986 1.998 2.579 - 3TET N3 110 2.093 2.000 2.484 - 3TET C64 111 1.855 1.934 2.537 - 3TET C65 112 2.153 2.452 2.399 - 3TET C66 113 2.272 2.389 2.352 - 3TET H39 114 2.139 2.286 2.048 - 3TET H40 115 1.954 2.379 2.131 - 3TET H41 116 1.706 2.559 2.629 - 3TET H42 117 1.535 2.955 2.542 - 3TET H43 118 1.525 2.899 2.382 - 3TET H44 119 1.682 2.944 2.455 - 3TET H45 120 1.734 2.792 2.277 - 3TET H46 121 1.920 2.661 2.205 - 3TET H47 122 1.882 2.483 2.763 - 3TET H48 123 1.919 2.301 2.916 - 3TET H49 124 1.972 2.073 2.820 - 3TET H50 125 1.928 2.230 2.423 - 3TET H51 126 2.019 1.940 2.665 - 3TET H52 127 2.063 2.004 2.385 - 3TET H53 128 1.864 1.825 2.532 - 3TET H54 129 1.825 1.970 2.439 - 3TET H55 130 1.774 1.955 2.607 - 3TET H56 131 2.149 2.500 2.497 - 3TET H57 132 2.360 2.395 2.416 - 4TET C67 133 2.227 1.957 2.511 - 4TET O7 134 2.255 1.933 2.627 - 4TET C68 135 2.328 1.933 2.414 - 4TET C69 136 2.310 1.953 2.277 - 4TET C70 137 2.411 1.926 2.183 - 4TET C71 138 2.526 1.861 2.229 - 4TET C72 139 2.624 1.810 2.130 - 4TET C73 140 2.763 1.824 2.134 - 4TET C74 141 2.835 1.768 2.033 - 4TET C75 142 2.785 1.685 1.934 - 4TET O8 143 2.878 1.622 1.853 - 4TET C76 144 2.830 1.530 1.757 - 4TET C77 145 2.647 1.655 1.932 - 4TET C78 146 2.567 1.724 2.026 - 4TET C79 147 2.838 1.917 2.230 - 4TET C80 148 2.964 1.874 2.275 - 4TET C81 149 3.049 1.948 2.347 - 4TET C82 150 3.010 2.070 2.394 - 4TET C83 151 2.887 2.115 2.360 - 4TET C84 152 2.800 2.042 2.275 - 4TET C85 153 2.846 2.254 2.395 - 4TET N4 154 2.709 2.251 2.444 - 4TET C86 155 2.846 2.335 2.265 - 4TET C87 156 2.549 1.842 2.362 - 4TET C88 157 2.455 1.882 2.458 - 4TET H58 158 2.220 2.004 2.244 - 4TET H59 159 2.395 1.945 2.078 - 4TET H60 160 2.943 1.773 2.029 - 4TET H61 161 2.791 1.441 1.806 - 4TET H62 162 2.918 1.497 1.700 - 4TET H63 163 2.755 1.571 1.688 - 4TET H64 164 2.601 1.588 1.861 - 4TET H65 165 2.461 1.697 2.020 - 4TET H66 166 3.007 1.779 2.242 - 4TET H67 167 3.149 1.911 2.364 - 4TET H68 168 3.084 2.132 2.444 - 4TET H69 169 2.700 2.073 2.247 - 4TET H70 170 2.920 2.295 2.465 - 4TET H71 171 2.630 2.236 2.381 - 4TET H72 172 2.949 2.333 2.226 - 4TET H73 173 2.811 2.436 2.286 - 4TET H74 174 2.784 2.286 2.190 - 4TET H75 175 2.634 1.784 2.392 - 4TET H76 176 2.492 1.883 2.560 - 5CAP C89 177 1.873 2.422 1.407 - 5CAP O9 178 1.782 2.401 1.518 - 5CAP H77 179 1.821 2.407 1.311 - 5CAP H78 180 1.947 2.341 1.408 - 5CAP H79 181 1.913 2.523 1.420 - 6CAP C90 182 2.331 2.276 2.695 - 6CAP C91 183 2.475 2.263 2.726 - 6CAP C92 184 2.489 2.133 2.800 - 6CAP C93 185 2.519 2.381 2.807 - 6CAP O10 186 2.533 2.262 2.597 - 6CAP C94 187 2.670 2.249 2.580 - 6CAP O11 188 2.754 2.261 2.666 - 6CAP H80 189 2.299 2.369 2.647 - 6CAP H81 190 2.278 2.283 2.791 - 6CAP H82 191 2.292 2.198 2.628 - 6CAP H83 192 2.428 2.136 2.890 - 6CAP H84 193 2.596 2.118 2.819 - 6CAP H85 194 2.454 2.047 2.741 - 6CAP H86 195 2.450 2.407 2.888 - 6CAP H87 196 2.615 2.363 2.857 - 6CAP H88 197 2.522 2.466 2.737 - 4.36234 4.36234 4.36234 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46000.0 - 197 - 1TET C1 1 1.684 2.469 1.471 - 1TET O1 2 1.802 2.459 1.429 - 1TET C2 3 1.658 2.563 1.583 - 1TET C3 4 1.530 2.605 1.622 - 1TET C4 5 1.510 2.670 1.738 - 1TET C5 6 1.621 2.704 1.816 - 1TET C6 7 1.594 2.772 1.945 - 1TET C7 8 1.626 2.711 2.072 - 1TET C8 9 1.594 2.781 2.187 - 1TET C9 10 1.550 2.913 2.179 - 1TET O2 11 1.511 2.987 2.286 - 1TET C10 12 1.466 2.913 2.406 - 1TET C11 13 1.515 2.966 2.058 - 1TET C12 14 1.543 2.902 1.936 - 1TET C13 15 1.687 2.579 2.093 - 1TET C14 16 1.791 2.554 2.190 - 1TET C15 17 1.830 2.425 2.214 - 1TET C16 18 1.780 2.324 2.136 - 1TET C17 19 1.680 2.340 2.035 - 1TET C18 20 1.642 2.473 2.013 - 1TET C19 21 1.626 2.222 1.962 - 1TET N1 22 1.732 2.173 1.884 - 1TET C20 23 1.503 2.244 1.871 - 1TET C21 24 1.751 2.674 1.779 - 1TET C22 25 1.763 2.597 1.664 - 1TET H1 26 1.437 2.574 1.576 - 1TET H2 27 1.413 2.695 1.779 - 1TET H3 28 1.608 2.729 2.281 - 1TET H4 29 1.551 2.854 2.442 - 1TET H5 30 1.391 2.839 2.377 - 1TET H6 31 1.436 2.978 2.489 - 1TET H7 32 1.453 3.056 2.058 - 1TET H8 33 1.516 2.947 1.841 - 1TET H9 34 1.830 2.634 2.251 - 1TET H10 35 1.911 2.412 2.285 - 1TET H11 36 1.804 2.222 2.166 - 1TET H12 37 1.564 2.504 1.943 - 1TET H13 38 1.596 2.153 2.041 - 1TET H14 39 1.748 2.225 1.798 - 1TET H15 40 1.519 2.294 1.774 - 1TET H16 41 1.423 2.295 1.923 - 1TET H17 42 1.475 2.142 1.846 - 1TET H18 43 1.829 2.709 1.847 - 1TET H19 44 1.867 2.571 1.643 - 2TET C23 45 1.785 2.047 1.897 - 2TET O3 46 1.745 1.974 1.992 - 2TET C24 47 1.889 1.989 1.808 - 2TET C25 48 1.937 2.061 1.691 - 2TET C26 49 2.022 2.001 1.600 - 2TET C27 50 2.071 1.872 1.616 - 2TET C28 51 2.157 1.814 1.517 - 2TET C29 52 2.270 1.734 1.551 - 2TET C30 53 2.341 1.680 1.443 - 2TET C31 54 2.299 1.684 1.308 - 2TET O4 55 2.384 1.633 1.203 - 2TET C32 56 2.391 1.711 1.082 - 2TET C33 57 2.180 1.760 1.279 - 2TET C34 58 2.106 1.813 1.382 - 2TET C35 59 2.328 1.719 1.687 - 2TET C36 60 2.383 1.597 1.725 - 2TET C37 61 2.451 1.592 1.846 - 2TET C38 62 2.469 1.698 1.930 - 2TET C39 63 2.424 1.827 1.894 - 2TET C40 64 2.358 1.834 1.767 - 2TET C41 65 2.432 1.942 1.991 - 2TET N2 66 2.297 1.982 2.034 - 2TET C42 67 2.496 2.055 1.913 - 2TET C43 68 2.033 1.804 1.735 - 2TET C44 69 1.944 1.859 1.827 - 2TET H20 70 1.906 2.162 1.666 - 2TET H21 71 2.058 2.052 1.510 - 2TET H22 72 2.434 1.624 1.452 - 2TET H23 73 2.495 1.716 1.049 - 2TET H24 74 2.346 1.810 1.094 - 2TET H25 75 2.335 1.661 1.002 - 2TET H26 76 2.155 1.768 1.174 - 2TET H27 77 2.015 1.866 1.361 - 2TET H28 78 2.368 1.511 1.661 - 2TET H29 79 2.497 1.497 1.870 - 2TET H30 80 2.527 1.678 2.020 - 2TET H31 81 2.324 1.931 1.733 - 2TET H32 82 2.492 1.920 2.079 - 2TET H33 83 2.223 1.920 2.005 - 2TET H34 84 2.595 2.023 1.879 - 2TET H35 85 2.495 2.147 1.972 - 2TET H36 86 2.432 2.085 1.830 - 2TET H37 87 2.069 1.703 1.753 - 2TET H38 88 1.919 1.802 1.916 - 3TET C45 89 2.274 2.059 2.142 - 3TET O5 90 2.363 2.136 2.184 - 3TET C46 91 2.147 2.048 2.224 - 3TET C47 92 2.042 1.970 2.181 - 3TET C48 93 1.924 1.961 2.256 - 3TET C49 94 1.903 2.034 2.382 - 3TET C50 95 1.772 2.038 2.454 - 3TET C51 96 1.762 2.050 2.596 - 3TET C52 97 1.634 2.068 2.653 - 3TET C53 98 1.516 2.068 2.575 - 3TET O6 99 1.389 2.073 2.624 - 3TET C54 100 1.370 2.090 2.762 - 3TET C55 101 1.532 2.043 2.440 - 3TET C56 102 1.650 2.035 2.380 - 3TET C57 103 1.883 2.051 2.689 - 3TET C58 104 1.922 2.168 2.761 - 3TET C59 105 2.023 2.164 2.853 - 3TET C60 106 2.098 2.044 2.876 - 3TET C61 107 2.068 1.931 2.803 - 3TET C62 108 1.961 1.935 2.706 - 3TET C63 109 2.157 1.809 2.818 - 3TET N3 110 2.254 1.815 2.715 - 3TET C64 111 2.083 1.672 2.815 - 3TET C65 112 2.011 2.120 2.416 - 3TET C66 113 2.125 2.125 2.340 - 3TET H39 114 2.043 1.937 2.077 - 3TET H40 115 1.841 1.899 2.224 - 3TET H41 116 1.634 2.072 2.762 - 3TET H42 117 1.407 2.003 2.818 - 3TET H43 118 1.265 2.100 2.792 - 3TET H44 119 1.412 2.186 2.795 - 3TET H45 120 1.441 2.033 2.380 - 3TET H46 121 1.657 2.020 2.272 - 3TET H47 122 1.872 2.256 2.722 - 3TET H48 123 2.059 2.251 2.908 - 3TET H49 124 2.188 2.043 2.938 - 3TET H50 125 1.946 1.847 2.644 - 3TET H51 126 2.210 1.809 2.913 - 3TET H52 127 2.235 1.880 2.638 - 3TET H53 128 2.157 1.592 2.828 - 3TET H54 129 2.041 1.656 2.716 - 3TET H55 130 2.001 1.661 2.887 - 3TET H56 131 2.011 2.183 2.505 - 3TET H57 132 2.198 2.193 2.380 - 4TET C67 133 2.367 1.743 2.712 - 4TET O7 134 2.401 1.658 2.801 - 4TET C68 135 2.456 1.761 2.595 - 4TET C69 136 2.425 1.856 2.492 - 4TET C70 137 2.511 1.881 2.385 - 4TET C71 138 2.637 1.820 2.377 - 4TET C72 139 2.726 1.851 2.255 - 4TET C73 140 2.756 1.985 2.219 - 4TET C74 141 2.819 2.014 2.096 - 4TET C75 142 2.863 1.919 2.005 - 4TET O8 143 2.927 1.944 1.888 - 4TET C76 144 2.912 2.069 1.823 - 4TET C77 145 2.829 1.784 2.045 - 4TET C78 146 2.762 1.754 2.166 - 4TET C79 147 2.737 2.092 2.309 - 4TET C80 148 2.795 2.086 2.432 - 4TET C81 149 2.783 2.201 2.513 - 4TET C82 150 2.723 2.321 2.468 - 4TET C83 151 2.650 2.323 2.346 - 4TET C84 152 2.663 2.207 2.271 - 4TET C85 153 2.562 2.440 2.314 - 4TET N4 154 2.424 2.388 2.328 - 4TET C86 155 2.595 2.499 2.181 - 4TET C87 156 2.664 1.726 2.473 - 4TET C88 157 2.579 1.698 2.580 - 4TET H58 158 2.335 1.915 2.497 - 4TET H59 159 2.474 1.948 2.308 - 4TET H60 160 2.837 2.119 2.071 - 4TET H61 161 2.809 2.088 1.796 - 4TET H62 162 2.972 2.070 1.732 - 4TET H63 163 2.949 2.154 1.883 - 4TET H64 164 2.866 1.701 1.984 - 4TET H65 165 2.740 1.651 2.196 - 4TET H66 166 2.850 2.004 2.476 - 4TET H67 167 2.826 2.205 2.613 - 4TET H68 168 2.735 2.410 2.529 - 4TET H69 169 2.621 2.205 2.171 - 4TET H70 170 2.584 2.510 2.396 - 4TET H71 171 2.398 2.292 2.303 - 4TET H72 172 2.588 2.427 2.099 - 4TET H73 173 2.699 2.533 2.183 - 4TET H74 174 2.532 2.586 2.159 - 4TET H75 175 2.762 1.683 2.461 - 4TET H76 176 2.610 1.621 2.650 - 5CAP C89 177 1.617 2.304 1.325 - 5CAP O9 178 1.578 2.410 1.415 - 5CAP H77 179 1.523 2.267 1.283 - 5CAP H78 180 1.669 2.223 1.378 - 5CAP H79 181 1.676 2.339 1.238 - 6CAP C90 182 2.175 2.701 2.462 - 6CAP C91 183 2.259 2.717 2.337 - 6CAP C92 184 2.348 2.839 2.334 - 6CAP C93 185 2.175 2.722 2.205 - 6CAP O10 186 2.356 2.610 2.339 - 6CAP C94 187 2.324 2.480 2.316 - 6CAP O11 188 2.215 2.430 2.305 - 6CAP H80 189 2.238 2.699 2.552 - 6CAP H81 190 2.125 2.605 2.468 - 6CAP H82 191 2.094 2.774 2.463 - 6CAP H83 192 2.412 2.837 2.246 - 6CAP H84 193 2.411 2.845 2.423 - 6CAP H85 194 2.296 2.934 2.313 - 6CAP H86 195 2.110 2.809 2.212 - 6CAP H87 196 2.235 2.743 2.116 - 6CAP H88 197 2.111 2.634 2.191 - 4.36309 4.36309 4.36309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50000.0 - 197 - 1TET C1 1 2.076 2.469 1.666 - 1TET O1 2 2.171 2.536 1.711 - 1TET C2 3 1.942 2.528 1.684 - 1TET C3 4 1.842 2.483 1.595 - 1TET C4 5 1.717 2.540 1.605 - 1TET C5 6 1.675 2.625 1.715 - 1TET C6 7 1.533 2.658 1.729 - 1TET C7 8 1.466 2.674 1.852 - 1TET C8 9 1.336 2.723 1.858 - 1TET C9 10 1.259 2.753 1.745 - 1TET O2 11 1.130 2.799 1.763 - 1TET C10 12 1.062 2.827 1.643 - 1TET C11 13 1.327 2.737 1.621 - 1TET C12 14 1.459 2.694 1.616 - 1TET C13 15 1.531 2.645 1.980 - 1TET C14 16 1.575 2.746 2.066 - 1TET C15 17 1.631 2.703 2.185 - 1TET C16 18 1.652 2.570 2.219 - 1TET C17 19 1.606 2.467 2.135 - 1TET C18 20 1.542 2.511 2.014 - 1TET C19 21 1.633 2.322 2.177 - 1TET N1 22 1.690 2.255 2.061 - 1TET C20 23 1.502 2.262 2.231 - 1TET C21 24 1.776 2.667 1.800 - 1TET C22 25 1.906 2.619 1.789 - 1TET H1 26 1.875 2.419 1.514 - 1TET H2 27 1.648 2.501 1.530 - 1TET H3 28 1.296 2.743 1.957 - 1TET H4 29 1.108 2.911 1.591 - 1TET H5 30 0.959 2.856 1.668 - 1TET H6 31 1.052 2.742 1.575 - 1TET H7 32 1.275 2.749 1.525 - 1TET H8 33 1.505 2.684 1.517 - 1TET H9 34 1.572 2.852 2.045 - 1TET H10 35 1.660 2.784 2.251 - 1TET H11 36 1.702 2.545 2.313 - 1TET H12 37 1.510 2.430 1.948 - 1TET H13 38 1.709 2.324 2.257 - 1TET H14 39 1.724 2.316 1.986 - 1TET H15 40 1.519 2.157 2.256 - 1TET H16 41 1.422 2.261 2.157 - 1TET H17 42 1.462 2.316 2.317 - 1TET H18 43 1.752 2.743 1.873 - 1TET H19 44 1.988 2.647 1.854 - 2TET C23 45 1.737 2.123 2.058 - 2TET O3 46 1.732 2.051 2.154 - 2TET C24 47 1.803 2.083 1.923 - 2TET C25 48 1.807 2.160 1.806 - 2TET C26 49 1.866 2.115 1.690 - 2TET C27 50 1.928 1.989 1.682 - 2TET C28 51 1.992 1.945 1.555 - 2TET C29 52 2.120 1.882 1.553 - 2TET C30 53 2.176 1.837 1.429 - 2TET C31 54 2.110 1.864 1.310 - 2TET O4 55 2.146 1.814 1.187 - 2TET C32 56 2.286 1.793 1.164 - 2TET C33 57 1.986 1.928 1.317 - 2TET C34 58 1.923 1.964 1.438 - 2TET C35 59 2.208 1.877 1.675 - 2TET C36 60 2.278 1.758 1.701 - 2TET C37 61 2.357 1.749 1.819 - 2TET C38 62 2.379 1.864 1.898 - 2TET C39 63 2.309 1.982 1.878 - 2TET C40 64 2.223 1.988 1.758 - 2TET C41 65 2.325 2.084 1.983 - 2TET N2 66 2.221 2.077 2.084 - 2TET C42 67 2.343 2.222 1.921 - 2TET C43 68 1.928 1.907 1.803 - 2TET C44 69 1.865 1.956 1.916 - 2TET H20 70 1.764 2.260 1.806 - 2TET H21 71 1.858 2.182 1.605 - 2TET H22 72 2.273 1.791 1.433 - 2TET H23 73 2.306 1.775 1.058 - 2TET H24 74 2.318 1.705 1.220 - 2TET H25 75 2.344 1.882 1.189 - 2TET H26 76 1.941 1.932 1.219 - 2TET H27 77 1.821 2.001 1.444 - 2TET H28 78 2.271 1.677 1.629 - 2TET H29 79 2.415 1.663 1.849 - 2TET H30 80 2.445 1.854 1.984 - 2TET H31 81 2.171 2.077 1.725 - 2TET H32 82 2.417 2.063 2.039 - 2TET H33 83 2.127 2.046 2.057 - 2TET H34 84 2.377 2.285 2.002 - 2TET H35 85 2.260 2.270 1.868 - 2TET H36 86 2.427 2.222 1.851 - 2TET H37 87 1.970 1.806 1.805 - 2TET H38 88 1.870 1.901 2.009 - 3TET C45 89 2.243 2.099 2.216 - 3TET O5 90 2.352 2.148 2.250 - 3TET C46 91 2.136 2.074 2.309 - 3TET C47 92 2.030 1.988 2.279 - 3TET C48 93 1.927 1.969 2.370 - 3TET C49 94 1.925 2.038 2.495 - 3TET C50 95 1.805 2.020 2.579 - 3TET C51 96 1.811 2.010 2.717 - 3TET C52 97 1.688 2.010 2.790 - 3TET C53 98 1.562 2.005 2.731 - 3TET O6 99 1.460 1.986 2.811 - 3TET C54 100 1.343 1.926 2.753 - 3TET C55 101 1.560 2.021 2.592 - 3TET C56 102 1.682 2.039 2.523 - 3TET C57 103 1.932 1.992 2.790 - 3TET C58 104 1.965 2.086 2.890 - 3TET C59 105 2.083 2.078 2.963 - 3TET C60 106 2.168 1.970 2.951 - 3TET C61 107 2.143 1.874 2.853 - 3TET C62 108 2.025 1.886 2.772 - 3TET C63 109 2.235 1.757 2.846 - 3TET N3 110 2.295 1.769 2.714 - 3TET C64 111 2.156 1.620 2.853 - 3TET C65 112 2.027 2.131 2.520 - 3TET C66 113 2.130 2.147 2.432 - 3TET H39 114 2.019 1.939 2.182 - 3TET H40 115 1.844 1.902 2.349 - 3TET H41 116 1.683 1.995 2.897 - 3TET H42 117 1.379 1.828 2.717 - 3TET H43 118 1.304 1.974 2.663 - 3TET H44 119 1.270 1.903 2.830 - 3TET H45 120 1.464 2.021 2.542 - 3TET H46 121 1.676 2.061 2.416 - 3TET H47 122 1.897 2.165 2.920 - 3TET H48 123 2.102 2.148 3.044 - 3TET H49 124 2.254 1.953 3.015 - 3TET H50 125 2.003 1.812 2.697 - 3TET H51 126 2.305 1.759 2.930 - 3TET H52 127 2.236 1.806 2.640 - 3TET H53 128 2.220 1.533 2.834 - 3TET H54 129 2.080 1.624 2.775 - 3TET H55 130 2.104 1.616 2.949 - 3TET H56 131 2.032 2.184 2.615 - 3TET H57 132 2.205 2.218 2.466 - 4TET C67 133 2.428 1.734 2.684 - 4TET O7 134 2.498 1.676 2.765 - 4TET C68 135 2.487 1.743 2.555 - 4TET C69 136 2.439 1.837 2.463 - 4TET C70 137 2.493 1.849 2.337 - 4TET C71 138 2.599 1.767 2.292 - 4TET C72 139 2.657 1.773 2.155 - 4TET C73 140 2.711 1.897 2.106 - 4TET C74 141 2.762 1.897 1.974 - 4TET C75 142 2.752 1.782 1.884 - 4TET O8 143 2.799 1.782 1.753 - 4TET C76 144 2.934 1.830 1.730 - 4TET C77 145 2.704 1.668 1.941 - 4TET C78 146 2.658 1.661 2.075 - 4TET C79 147 2.729 2.013 2.196 - 4TET C80 148 2.813 2.002 2.306 - 4TET C81 149 2.836 2.120 2.389 - 4TET C82 150 2.795 2.241 2.348 - 4TET C83 151 2.709 2.252 2.235 - 4TET C84 152 2.671 2.139 2.162 - 4TET C85 153 2.656 2.393 2.197 - 4TET N4 154 2.518 2.393 2.246 - 4TET C86 155 2.656 2.421 2.047 - 4TET C87 156 2.659 1.678 2.389 - 4TET C88 157 2.604 1.668 2.520 - 4TET H58 158 2.350 1.891 2.492 - 4TET H59 159 2.455 1.922 2.266 - 4TET H60 160 2.802 1.988 1.932 - 4TET H61 161 2.969 1.807 1.629 - 4TET H62 162 3.001 1.786 1.805 - 4TET H63 163 2.932 1.938 1.744 - 4TET H64 164 2.687 1.581 1.878 - 4TET H65 165 2.600 1.576 2.110 - 4TET H66 166 2.858 1.907 2.333 - 4TET H67 167 2.899 2.116 2.477 - 4TET H68 168 2.814 2.331 2.405 - 4TET H69 169 2.603 2.133 2.077 - 4TET H70 170 2.713 2.467 2.252 - 4TET H71 171 2.477 2.301 2.255 - 4TET H72 172 2.603 2.515 2.026 - 4TET H73 173 2.612 2.342 1.985 - 4TET H74 174 2.758 2.449 2.015 - 4TET H75 175 2.740 1.616 2.352 - 4TET H76 176 2.657 1.601 2.587 - 5CAP C89 177 2.215 2.317 1.550 - 5CAP O9 178 2.088 2.348 1.606 - 5CAP H77 179 2.214 2.217 1.507 - 5CAP H78 180 2.295 2.331 1.624 - 5CAP H79 181 2.234 2.394 1.474 - 6CAP C90 182 2.570 2.821 2.421 - 6CAP C91 183 2.474 2.697 2.448 - 6CAP C92 184 2.325 2.739 2.411 - 6CAP C93 185 2.480 2.663 2.598 - 6CAP O10 186 2.531 2.593 2.363 - 6CAP C94 187 2.462 2.480 2.333 - 6CAP O11 188 2.356 2.444 2.385 - 6CAP H80 189 2.670 2.807 2.460 - 6CAP H81 190 2.539 2.912 2.475 - 6CAP H82 191 2.565 2.845 2.314 - 6CAP H83 192 2.319 2.744 2.302 - 6CAP H84 193 2.321 2.841 2.452 - 6CAP H85 194 2.249 2.677 2.459 - 6CAP H86 195 2.399 2.592 2.618 - 6CAP H87 196 2.578 2.622 2.621 - 6CAP H88 197 2.472 2.755 2.658 - 4.35744 4.35744 4.35744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56000.0 - 197 - 1TET C1 1 1.735 2.369 1.753 - 1TET O1 2 1.791 2.390 1.641 - 1TET C2 3 1.672 2.240 1.775 - 1TET C3 4 1.703 2.120 1.702 - 1TET C4 5 1.632 2.002 1.723 - 1TET C5 6 1.524 1.992 1.816 - 1TET C6 7 1.449 1.867 1.839 - 1TET C7 8 1.431 1.804 1.967 - 1TET C8 9 1.380 1.674 1.975 - 1TET C9 10 1.344 1.602 1.861 - 1TET O2 11 1.302 1.470 1.863 - 1TET C10 12 1.308 1.396 1.982 - 1TET C11 13 1.354 1.665 1.736 - 1TET C12 14 1.413 1.787 1.726 - 1TET C13 15 1.466 1.864 2.095 - 1TET C14 16 1.380 1.874 2.206 - 1TET C15 17 1.425 1.936 2.326 - 1TET C16 18 1.558 1.974 2.340 - 1TET C17 19 1.653 1.949 2.234 - 1TET C18 20 1.603 1.898 2.114 - 1TET C19 21 1.799 1.986 2.244 - 1TET N1 22 1.850 2.044 2.117 - 1TET C20 23 1.876 1.865 2.274 - 1TET C21 24 1.498 2.109 1.889 - 1TET C22 25 1.572 2.232 1.873 - 1TET H1 26 1.791 2.122 1.637 - 1TET H2 27 1.645 1.911 1.666 - 1TET H3 28 1.365 1.631 2.072 - 1TET H4 29 1.236 1.438 2.052 - 1TET H5 30 1.405 1.395 2.033 - 1TET H6 31 1.276 1.293 1.968 - 1TET H7 32 1.320 1.607 1.651 - 1TET H8 33 1.423 1.832 1.627 - 1TET H9 34 1.275 1.848 2.195 - 1TET H10 35 1.354 1.942 2.408 - 1TET H11 36 1.580 2.030 2.431 - 1TET H12 37 1.663 1.868 2.028 - 1TET H13 38 1.814 2.058 2.325 - 1TET H14 39 1.854 1.977 2.041 - 1TET H15 40 1.882 1.790 2.194 - 1TET H16 41 1.821 1.810 2.351 - 1TET H17 42 1.979 1.878 2.308 - 1TET H18 43 1.419 2.107 1.964 - 1TET H19 44 1.539 2.319 1.930 - 2TET C23 45 1.912 2.164 2.106 - 2TET O3 46 1.937 2.239 2.201 - 2TET C24 47 1.974 2.198 1.975 - 2TET C25 48 2.006 2.335 1.948 - 2TET C26 49 2.059 2.371 1.829 - 2TET C27 50 2.092 2.277 1.730 - 2TET C28 51 2.149 2.320 1.599 - 2TET C29 52 2.263 2.252 1.550 - 2TET C30 53 2.313 2.293 1.423 - 2TET C31 54 2.250 2.389 1.348 - 2TET O4 55 2.287 2.420 1.222 - 2TET C32 56 2.350 2.550 1.206 - 2TET C33 57 2.142 2.455 1.402 - 2TET C34 58 2.089 2.424 1.525 - 2TET C35 59 2.334 2.149 1.627 - 2TET C36 60 2.342 2.016 1.595 - 2TET C37 61 2.417 1.925 1.676 - 2TET C38 62 2.474 1.974 1.797 - 2TET C39 63 2.462 2.107 1.835 - 2TET C40 64 2.395 2.191 1.743 - 2TET C41 65 2.527 2.160 1.957 - 2TET N2 66 2.438 2.254 2.017 - 2TET C42 67 2.668 2.220 1.909 - 2TET C43 68 2.057 2.144 1.749 - 2TET C44 69 1.999 2.104 1.872 - 2TET H20 70 1.983 2.414 2.019 - 2TET H21 71 2.081 2.477 1.814 - 2TET H22 72 2.380 2.221 1.376 - 2TET H23 73 2.457 2.536 1.192 - 2TET H24 74 2.330 2.601 1.301 - 2TET H25 75 2.306 2.603 1.120 - 2TET H26 76 2.098 2.531 1.338 - 2TET H27 77 2.007 2.485 1.558 - 2TET H28 78 2.300 1.978 1.503 - 2TET H29 79 2.437 1.822 1.653 - 2TET H30 80 2.525 1.905 1.864 - 2TET H31 81 2.393 2.299 1.758 - 2TET H32 82 2.545 2.076 2.025 - 2TET H33 83 2.363 2.285 1.955 - 2TET H34 84 2.720 2.255 1.998 - 2TET H35 85 2.659 2.297 1.832 - 2TET H36 86 2.729 2.144 1.860 - 2TET H37 87 2.069 2.070 1.671 - 2TET H38 88 1.975 1.999 1.888 - 3TET C45 89 2.456 2.313 2.140 - 3TET O5 90 2.538 2.265 2.218 - 3TET C46 91 2.378 2.428 2.181 - 3TET C47 92 2.289 2.491 2.097 - 3TET C48 93 2.200 2.591 2.149 - 3TET C49 94 2.208 2.638 2.279 - 3TET C50 95 2.119 2.752 2.326 - 3TET C51 96 2.046 2.769 2.448 - 3TET C52 97 1.975 2.878 2.485 - 3TET C53 98 1.952 2.979 2.393 - 3TET O6 99 1.877 3.086 2.439 - 3TET C54 100 1.802 3.146 2.330 - 3TET C55 101 2.023 2.975 2.268 - 3TET C56 102 2.103 2.858 2.239 - 3TET C57 103 2.045 2.669 2.542 - 3TET C58 104 2.082 2.703 2.672 - 3TET C59 105 2.081 2.606 2.769 - 3TET C60 106 2.046 2.475 2.734 - 3TET C61 107 2.004 2.444 2.608 - 3TET C62 108 2.015 2.537 2.504 - 3TET C63 109 1.944 2.310 2.585 - 3TET N3 110 2.018 2.228 2.486 - 3TET C64 111 1.792 2.322 2.539 - 3TET C65 112 2.301 2.573 2.366 - 3TET C66 113 2.380 2.471 2.318 - 3TET H39 114 2.288 2.464 1.992 - 3TET H40 115 2.128 2.632 2.080 - 3TET H41 116 1.918 2.886 2.578 - 3TET H42 117 1.859 3.222 2.277 - 3TET H43 118 1.716 3.197 2.373 - 3TET H44 119 1.763 3.072 2.260 - 3TET H45 120 2.018 3.050 2.189 - 3TET H46 121 2.155 2.853 2.144 - 3TET H47 122 2.106 2.807 2.696 - 3TET H48 123 2.098 2.628 2.874 - 3TET H49 124 2.043 2.400 2.812 - 3TET H50 125 1.984 2.503 2.406 - 3TET H51 126 1.946 2.262 2.684 - 3TET H52 127 2.009 2.238 2.385 - 3TET H53 128 1.745 2.224 2.530 - 3TET H54 129 1.778 2.369 2.442 - 3TET H55 130 1.741 2.389 2.608 - 3TET H56 131 2.309 2.607 2.469 - 3TET H57 132 2.445 2.416 2.385 - 4TET C67 133 2.102 2.125 2.525 - 4TET O7 134 2.099 2.085 2.644 - 4TET C68 135 2.172 2.047 2.418 - 4TET C69 136 2.198 2.101 2.295 - 4TET C70 137 2.245 2.024 2.189 - 4TET C71 138 2.286 1.891 2.211 - 4TET C72 139 2.334 1.807 2.102 - 4TET C73 140 2.444 1.723 2.108 - 4TET C74 141 2.459 1.630 2.009 - 4TET C75 142 2.372 1.620 1.899 - 4TET O8 143 2.393 1.515 1.808 - 4TET C76 144 2.311 1.507 1.695 - 4TET C77 145 2.265 1.710 1.890 - 4TET C78 146 2.250 1.806 1.990 - 4TET C79 147 2.534 1.725 2.217 - 4TET C80 148 2.564 1.609 2.287 - 4TET C81 149 2.655 1.627 2.395 - 4TET C82 150 2.705 1.753 2.437 - 4TET C83 151 2.684 1.861 2.353 - 4TET C84 152 2.591 1.849 2.248 - 4TET C85 153 2.740 1.995 2.390 - 4TET N4 154 2.628 2.088 2.425 - 4TET C86 155 2.811 2.069 2.288 - 4TET C87 156 2.287 1.843 2.344 - 4TET C88 157 2.232 1.917 2.445 - 4TET H58 158 2.172 2.204 2.269 - 4TET H59 159 2.252 2.064 2.087 - 4TET H60 160 2.539 1.557 2.020 - 4TET H61 161 2.324 1.590 1.626 - 4TET H62 162 2.204 1.509 1.719 - 4TET H63 163 2.330 1.419 1.633 - 4TET H64 164 2.186 1.706 1.815 - 4TET H65 165 2.164 1.871 1.979 - 4TET H66 166 2.537 1.510 2.252 - 4TET H67 167 2.686 1.542 2.455 - 4TET H68 168 2.783 1.766 2.511 - 4TET H69 169 2.546 1.938 2.207 - 4TET H70 170 2.808 1.981 2.475 - 4TET H71 171 2.577 2.134 2.351 - 4TET H72 172 2.744 2.092 2.204 - 4TET H73 173 2.885 2.002 2.242 - 4TET H74 174 2.864 2.159 2.319 - 4TET H75 175 2.311 1.739 2.366 - 4TET H76 176 2.224 1.881 2.546 - 5CAP C89 177 1.747 2.601 1.808 - 5CAP O9 178 1.710 2.467 1.849 - 5CAP H77 179 1.687 2.669 1.868 - 5CAP H78 180 1.713 2.615 1.704 - 5CAP H79 181 1.854 2.616 1.819 - 6CAP C90 182 2.599 2.361 2.772 - 6CAP C91 183 2.484 2.283 2.698 - 6CAP C92 184 2.365 2.372 2.673 - 6CAP C93 185 2.432 2.169 2.785 - 6CAP O10 186 2.517 2.231 2.565 - 6CAP C94 187 2.615 2.140 2.550 - 6CAP O11 188 2.698 2.101 2.637 - 6CAP H80 189 2.631 2.451 2.720 - 6CAP H81 190 2.686 2.300 2.794 - 6CAP H82 191 2.553 2.399 2.864 - 6CAP H83 192 2.292 2.322 2.609 - 6CAP H84 193 2.393 2.464 2.621 - 6CAP H85 194 2.309 2.401 2.763 - 6CAP H86 195 2.517 2.112 2.822 - 6CAP H87 196 2.375 2.211 2.868 - 6CAP H88 197 2.369 2.104 2.724 - 4.38082 4.38082 4.38082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70000.0 - 197 - 1TET C1 1 1.741 2.008 1.572 - 1TET O1 2 1.787 2.082 1.489 - 1TET C2 3 1.618 2.040 1.648 - 1TET C3 4 1.530 1.945 1.704 - 1TET C4 5 1.418 1.979 1.774 - 1TET C5 6 1.389 2.110 1.803 - 1TET C6 7 1.266 2.140 1.881 - 1TET C7 8 1.265 2.229 1.989 - 1TET C8 9 1.141 2.257 2.048 - 1TET C9 10 1.019 2.202 2.009 - 1TET O2 11 0.896 2.222 2.071 - 1TET C10 12 0.888 2.283 2.198 - 1TET C11 13 1.026 2.118 1.894 - 1TET C12 14 1.145 2.090 1.832 - 1TET C13 15 1.388 2.276 2.062 - 1TET C14 16 1.393 2.406 2.108 - 1TET C15 17 1.506 2.445 2.177 - 1TET C16 18 1.601 2.355 2.222 - 1TET C17 19 1.597 2.222 2.178 - 1TET C18 20 1.492 2.182 2.095 - 1TET C19 21 1.708 2.127 2.207 - 1TET N1 22 1.787 2.122 2.091 - 1TET C20 23 1.656 1.990 2.251 - 1TET C21 24 1.475 2.210 1.750 - 1TET C22 25 1.583 2.172 1.669 - 1TET H1 26 1.550 1.841 1.679 - 1TET H2 27 1.357 1.900 1.816 - 1TET H3 28 1.135 2.316 2.140 - 1TET H4 29 0.791 2.272 2.247 - 1TET H5 30 0.910 2.390 2.190 - 1TET H6 31 0.961 2.247 2.271 - 1TET H7 32 0.934 2.084 1.846 - 1TET H8 33 1.152 2.035 1.738 - 1TET H9 34 1.319 2.474 2.069 - 1TET H10 35 1.507 2.549 2.207 - 1TET H11 36 1.682 2.388 2.286 - 1TET H12 37 1.482 2.084 2.051 - 1TET H13 38 1.772 2.168 2.286 - 1TET H14 39 1.750 2.172 2.009 - 1TET H15 40 1.719 1.935 2.322 - 1TET H16 41 1.632 1.925 2.167 - 1TET H17 42 1.559 1.998 2.300 - 1TET H18 43 1.448 2.314 1.765 - 1TET H19 44 1.640 2.254 1.623 - 2TET C23 45 1.922 2.094 2.085 - 2TET O3 46 1.967 2.048 2.188 - 2TET C24 47 1.997 2.121 1.965 - 2TET C25 48 1.968 2.221 1.870 - 2TET C26 49 2.032 2.242 1.749 - 2TET C27 50 2.134 2.152 1.711 - 2TET C28 51 2.196 2.169 1.570 - 2TET C29 52 2.335 2.165 1.541 - 2TET C30 53 2.380 2.163 1.409 - 2TET C31 54 2.293 2.184 1.302 - 2TET O4 55 2.342 2.181 1.168 - 2TET C32 56 2.255 2.215 1.053 - 2TET C33 57 2.158 2.206 1.333 - 2TET C34 58 2.111 2.191 1.462 - 2TET C35 59 2.435 2.136 1.643 - 2TET C36 60 2.527 2.035 1.623 - 2TET C37 61 2.632 2.007 1.715 - 2TET C38 62 2.641 2.087 1.826 - 2TET C39 63 2.548 2.190 1.852 - 2TET C40 64 2.447 2.216 1.757 - 2TET C41 65 2.570 2.273 1.978 - 2TET N2 66 2.444 2.304 2.045 - 2TET C42 67 2.635 2.411 1.946 - 2TET C43 68 2.173 2.059 1.806 - 2TET C44 69 2.106 2.041 1.925 - 2TET H20 70 1.883 2.285 1.894 - 2TET H21 71 1.991 2.317 1.682 - 2TET H22 72 2.484 2.152 1.378 - 2TET H23 73 2.217 2.317 1.060 - 2TET H24 74 2.170 2.145 1.051 - 2TET H25 75 2.315 2.205 0.961 - 2TET H26 76 2.088 2.234 1.254 - 2TET H27 77 2.005 2.207 1.479 - 2TET H28 78 2.521 1.982 1.528 - 2TET H29 79 2.703 1.926 1.702 - 2TET H30 80 2.724 2.072 1.894 - 2TET H31 81 2.369 2.290 1.767 - 2TET H32 82 2.637 2.226 2.051 - 2TET H33 83 2.369 2.345 1.989 - 2TET H34 84 2.647 2.462 2.043 - 2TET H35 85 2.577 2.472 1.876 - 2TET H36 86 2.730 2.400 1.894 - 2TET H37 87 2.258 1.996 1.782 - 2TET H38 88 2.135 1.960 1.992 - 3TET C45 89 2.425 2.311 2.183 - 3TET O5 90 2.517 2.292 2.261 - 3TET C46 91 2.291 2.361 2.222 - 3TET C47 92 2.181 2.376 2.135 - 3TET C48 93 2.057 2.430 2.180 - 3TET C49 94 2.043 2.490 2.303 - 3TET C50 95 1.922 2.567 2.348 - 3TET C51 96 1.861 2.548 2.468 - 3TET C52 97 1.745 2.623 2.497 - 3TET C53 98 1.700 2.721 2.413 - 3TET O6 99 1.595 2.799 2.453 - 3TET C54 100 1.623 2.938 2.477 - 3TET C55 101 1.765 2.738 2.286 - 3TET C56 102 1.877 2.663 2.258 - 3TET C57 103 1.897 2.446 2.571 - 3TET C58 104 1.916 2.487 2.703 - 3TET C59 105 1.959 2.403 2.808 - 3TET C60 106 1.974 2.265 2.770 - 3TET C61 107 1.966 2.225 2.639 - 3TET C62 108 1.924 2.317 2.538 - 3TET C63 109 1.993 2.075 2.612 - 3TET N3 110 2.102 2.069 2.518 - 3TET C64 111 1.866 2.013 2.546 - 3TET C65 112 2.157 2.478 2.391 - 3TET C66 113 2.273 2.413 2.351 - 3TET H39 114 2.193 2.319 2.044 - 3TET H40 115 1.975 2.419 2.109 - 3TET H41 116 1.684 2.611 2.587 - 3TET H42 117 1.721 2.948 2.527 - 3TET H43 118 1.549 2.991 2.538 - 3TET H44 119 1.626 2.996 2.385 - 3TET H45 120 1.733 2.816 2.216 - 3TET H46 121 1.923 2.681 2.161 - 3TET H47 122 1.909 2.593 2.721 - 3TET H48 123 1.967 2.445 2.907 - 3TET H49 124 2.001 2.197 2.850 - 3TET H50 125 1.915 2.292 2.432 - 3TET H51 126 2.013 2.025 2.707 - 3TET H52 127 2.095 2.140 2.444 - 3TET H53 128 1.848 2.063 2.450 - 3TET H54 129 1.777 2.020 2.609 - 3TET H55 130 1.888 1.910 2.513 - 3TET H56 131 2.168 2.515 2.493 - 3TET H57 132 2.358 2.418 2.417 - 4TET C67 133 2.216 1.991 2.534 - 4TET O7 134 2.222 1.920 2.633 - 4TET C68 135 2.308 1.959 2.420 - 4TET C69 136 2.295 2.025 2.304 - 4TET C70 137 2.372 1.982 2.191 - 4TET C71 138 2.469 1.879 2.195 - 4TET C72 139 2.549 1.826 2.078 - 4TET C73 140 2.691 1.818 2.076 - 4TET C74 141 2.760 1.754 1.972 - 4TET C75 142 2.689 1.710 1.860 - 4TET O8 143 2.766 1.648 1.763 - 4TET C76 144 2.698 1.546 1.687 - 4TET C77 145 2.545 1.722 1.859 - 4TET C78 146 2.481 1.780 1.966 - 4TET C79 147 2.772 1.862 2.191 - 4TET C80 148 2.872 1.770 2.243 - 4TET C81 149 2.956 1.808 2.350 - 4TET C82 150 2.931 1.930 2.407 - 4TET C83 151 2.835 2.017 2.358 - 4TET C84 152 2.755 1.987 2.251 - 4TET C85 153 2.825 2.157 2.425 - 4TET N4 154 2.696 2.194 2.472 - 4TET C86 155 2.868 2.269 2.328 - 4TET C87 156 2.482 1.822 2.324 - 4TET C88 157 2.412 1.860 2.435 - 4TET H58 158 2.214 2.096 2.292 - 4TET H59 159 2.363 2.038 2.099 - 4TET H60 160 2.867 1.739 1.972 - 4TET H61 161 2.763 1.495 1.616 - 4TET H62 162 2.622 1.588 1.621 - 4TET H63 163 2.651 1.473 1.754 - 4TET H64 164 2.483 1.692 1.776 - 4TET H65 165 2.374 1.791 1.964 - 4TET H66 166 2.873 1.673 2.194 - 4TET H67 167 3.027 1.735 2.386 - 4TET H68 168 2.995 1.958 2.490 - 4TET H69 169 2.675 2.055 2.223 - 4TET H70 170 2.895 2.166 2.509 - 4TET H71 171 2.619 2.210 2.406 - 4TET H72 172 2.947 2.234 2.261 - 4TET H73 173 2.899 2.359 2.383 - 4TET H74 174 2.782 2.286 2.262 - 4TET H75 175 2.548 1.737 2.340 - 4TET H76 176 2.442 1.819 2.532 - 5CAP C89 177 1.909 1.839 1.534 - 5CAP O9 178 1.789 1.889 1.598 - 5CAP H77 179 1.953 1.910 1.463 - 5CAP H78 180 1.887 1.750 1.475 - 5CAP H79 181 1.982 1.809 1.609 - 6CAP C90 182 2.329 2.306 2.732 - 6CAP C91 183 2.473 2.244 2.752 - 6CAP C92 184 2.462 2.125 2.845 - 6CAP C93 185 2.565 2.348 2.830 - 6CAP O10 186 2.519 2.207 2.617 - 6CAP C94 187 2.649 2.178 2.600 - 6CAP O11 188 2.730 2.130 2.681 - 6CAP H80 189 2.272 2.317 2.825 - 6CAP H81 190 2.271 2.247 2.659 - 6CAP H82 191 2.331 2.405 2.685 - 6CAP H83 192 2.550 2.061 2.857 - 6CAP H84 193 2.389 2.056 2.801 - 6CAP H85 194 2.429 2.158 2.943 - 6CAP H86 195 2.531 2.380 2.928 - 6CAP H87 196 2.666 2.312 2.852 - 6CAP H88 197 2.570 2.435 2.762 - 4.34172 4.34172 4.34172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74000.0 - 197 - 1TET C1 1 1.083 1.622 1.806 - 1TET O1 2 0.972 1.632 1.756 - 1TET C2 3 1.127 1.726 1.898 - 1TET C3 4 1.252 1.713 1.965 - 1TET C4 5 1.290 1.806 2.066 - 1TET C5 6 1.214 1.918 2.095 - 1TET C6 7 1.261 2.021 2.191 - 1TET C7 8 1.396 2.075 2.197 - 1TET C8 9 1.432 2.165 2.290 - 1TET C9 10 1.347 2.208 2.391 - 1TET O2 11 1.399 2.283 2.491 - 1TET C10 12 1.305 2.324 2.595 - 1TET C11 13 1.211 2.176 2.379 - 1TET C12 14 1.171 2.081 2.282 - 1TET C13 15 1.491 2.044 2.093 - 1TET C14 16 1.454 2.044 1.962 - 1TET C15 17 1.549 2.041 1.858 - 1TET C16 18 1.688 2.020 1.889 - 1TET C17 19 1.722 2.008 2.025 - 1TET C18 20 1.622 2.024 2.131 - 1TET C19 21 1.863 1.988 2.073 - 1TET N1 22 1.950 2.035 1.972 - 1TET C20 23 1.879 1.835 2.096 - 1TET C21 24 1.086 1.926 2.034 - 1TET C22 25 1.048 1.834 1.937 - 1TET H1 26 1.323 1.634 1.942 - 1TET H2 27 1.385 1.795 2.118 - 1TET H3 28 1.532 2.207 2.287 - 1TET H4 29 1.353 2.381 2.677 - 1TET H5 30 1.265 2.236 2.647 - 1TET H6 31 1.225 2.379 2.546 - 1TET H7 32 1.143 2.208 2.457 - 1TET H8 33 1.069 2.046 2.271 - 1TET H9 34 1.351 2.057 1.933 - 1TET H10 35 1.512 2.051 1.756 - 1TET H11 36 1.760 2.011 1.808 - 1TET H12 37 1.667 2.026 2.229 - 1TET H13 38 1.884 2.042 2.167 - 1TET H14 39 1.954 1.979 1.888 - 1TET H15 40 1.824 1.800 2.184 - 1TET H16 41 1.985 1.814 2.115 - 1TET H17 42 1.839 1.775 2.014 - 1TET H18 43 1.011 2.001 2.055 - 1TET H19 44 0.941 1.838 1.913 - 2TET C23 45 2.016 2.159 1.971 - 2TET O3 46 1.998 2.240 2.059 - 2TET C24 47 2.098 2.196 1.856 - 2TET C25 48 2.092 2.325 1.803 - 2TET C26 49 2.170 2.366 1.694 - 2TET C27 50 2.250 2.276 1.629 - 2TET C28 51 2.354 2.318 1.528 - 2TET C29 52 2.488 2.286 1.520 - 2TET C30 53 2.571 2.336 1.417 - 2TET C31 54 2.519 2.435 1.329 - 2TET O4 55 2.598 2.483 1.228 - 2TET C32 56 2.553 2.594 1.151 - 2TET C33 57 2.379 2.466 1.337 - 2TET C34 58 2.302 2.415 1.436 - 2TET C35 59 2.546 2.192 1.622 - 2TET C36 60 2.596 2.070 1.586 - 2TET C37 61 2.658 1.988 1.681 - 2TET C38 62 2.679 2.040 1.813 - 2TET C39 63 2.628 2.162 1.855 - 2TET C40 64 2.555 2.231 1.754 - 2TET C41 65 2.656 2.219 1.999 - 2TET N2 66 2.547 2.302 2.039 - 2TET C42 67 2.787 2.304 1.993 - 2TET C43 68 2.250 2.140 1.674 - 2TET C44 69 2.167 2.106 1.781 - 2TET H20 70 2.033 2.394 1.861 - 2TET H21 71 2.164 2.468 1.656 - 2TET H22 72 2.671 2.298 1.411 - 2TET H23 73 2.503 2.671 1.210 - 2TET H24 74 2.477 2.566 1.076 - 2TET H25 75 2.634 2.638 1.094 - 2TET H26 76 2.351 2.534 1.257 - 2TET H27 77 2.201 2.452 1.444 - 2TET H28 78 2.599 2.040 1.481 - 2TET H29 79 2.703 1.895 1.646 - 2TET H30 80 2.747 1.984 1.876 - 2TET H31 81 2.511 2.326 1.786 - 2TET H32 82 2.664 2.148 2.082 - 2TET H33 83 2.511 2.366 1.968 - 2TET H34 84 2.860 2.236 1.946 - 2TET H35 85 2.813 2.333 2.096 - 2TET H36 86 2.781 2.397 1.936 - 2TET H37 87 2.304 2.078 1.605 - 2TET H38 88 2.161 2.000 1.808 - 3TET C45 89 2.504 2.337 2.163 - 3TET O5 90 2.553 2.284 2.265 - 3TET C46 91 2.388 2.427 2.172 - 3TET C47 92 2.295 2.445 2.066 - 3TET C48 93 2.199 2.548 2.069 - 3TET C49 94 2.188 2.628 2.184 - 3TET C50 95 2.078 2.729 2.186 - 3TET C51 96 1.989 2.747 2.298 - 3TET C52 97 1.892 2.848 2.299 - 3TET C53 98 1.872 2.924 2.184 - 3TET O6 99 1.779 3.032 2.175 - 3TET C54 100 1.646 3.009 2.217 - 3TET C55 101 1.959 2.913 2.073 - 3TET C56 102 2.063 2.818 2.077 - 3TET C57 103 1.990 2.646 2.411 - 3TET C58 104 2.000 2.693 2.542 - 3TET C59 105 1.973 2.607 2.647 - 3TET C60 106 1.943 2.473 2.621 - 3TET C61 107 1.945 2.419 2.493 - 3TET C62 108 1.959 2.513 2.388 - 3TET C63 109 1.923 2.265 2.475 - 3TET N3 110 2.034 2.203 2.399 - 3TET C64 111 1.800 2.254 2.391 - 3TET C65 112 2.275 2.604 2.296 - 3TET C66 113 2.369 2.501 2.289 - 3TET H39 114 2.307 2.383 1.978 - 3TET H40 115 2.137 2.561 1.982 - 3TET H41 116 1.842 2.866 2.395 - 3TET H42 117 1.627 3.032 2.323 - 3TET H43 118 1.631 2.902 2.206 - 3TET H44 119 1.579 3.065 2.151 - 3TET H45 120 1.951 2.967 1.980 - 3TET H46 121 2.117 2.799 1.985 - 3TET H47 122 2.016 2.800 2.552 - 3TET H48 123 1.985 2.643 2.749 - 3TET H49 124 1.915 2.410 2.705 - 3TET H50 125 1.951 2.473 2.288 - 3TET H51 126 1.906 2.215 2.571 - 3TET H52 127 2.046 2.239 2.304 - 3TET H53 128 1.778 2.147 2.383 - 3TET H54 129 1.819 2.291 2.290 - 3TET H55 130 1.720 2.312 2.436 - 3TET H56 131 2.267 2.665 2.385 - 3TET H57 132 2.443 2.493 2.368 - 4TET C67 133 2.097 2.088 2.435 - 4TET O7 134 2.060 2.042 2.543 - 4TET C68 135 2.192 2.018 2.352 - 4TET C69 136 2.245 2.086 2.240 - 4TET C70 137 2.334 2.021 2.154 - 4TET C71 138 2.370 1.888 2.173 - 4TET C72 139 2.467 1.815 2.087 - 4TET C73 140 2.577 1.752 2.139 - 4TET C74 141 2.647 1.661 2.057 - 4TET C75 142 2.618 1.655 1.921 - 4TET O8 143 2.696 1.566 1.853 - 4TET C76 144 2.648 1.503 1.733 - 4TET C77 145 2.513 1.732 1.862 - 4TET C78 146 2.431 1.806 1.948 - 4TET C79 147 2.625 1.765 2.273 - 4TET C80 148 2.644 1.652 2.349 - 4TET C81 149 2.685 1.662 2.486 - 4TET C82 150 2.722 1.794 2.535 - 4TET C83 151 2.710 1.905 2.453 - 4TET C84 152 2.652 1.896 2.325 - 4TET C85 153 2.747 2.044 2.507 - 4TET N4 154 2.620 2.123 2.512 - 4TET C86 155 2.851 2.118 2.421 - 4TET C87 156 2.311 1.821 2.284 - 4TET C88 157 2.234 1.887 2.374 - 4TET H58 158 2.233 2.191 2.220 - 4TET H59 159 2.384 2.074 2.073 - 4TET H60 160 2.724 1.594 2.092 - 4TET H61 161 2.674 1.571 1.652 - 4TET H62 162 2.542 1.477 1.738 - 4TET H63 163 2.704 1.410 1.725 - 4TET H64 164 2.493 1.728 1.755 - 4TET H65 165 2.343 1.854 1.907 - 4TET H66 166 2.621 1.556 2.303 - 4TET H67 167 2.708 1.576 2.550 - 4TET H68 168 2.763 1.797 2.636 - 4TET H69 169 2.637 1.985 2.263 - 4TET H70 170 2.793 2.030 2.606 - 4TET H71 171 2.588 2.171 2.428 - 4TET H72 172 2.894 2.203 2.475 - 4TET H73 173 2.803 2.155 2.329 - 4TET H74 174 2.924 2.044 2.388 - 4TET H75 175 2.333 1.714 2.287 - 4TET H76 176 2.198 1.839 2.464 - 5CAP C89 177 1.136 1.441 1.667 - 5CAP O9 178 1.175 1.526 1.774 - 5CAP H77 179 1.193 1.465 1.577 - 5CAP H78 180 1.031 1.441 1.638 - 5CAP H79 181 1.157 1.340 1.704 - 6CAP C90 182 2.455 2.368 2.834 - 6CAP C91 183 2.376 2.303 2.723 - 6CAP C92 184 2.285 2.403 2.659 - 6CAP C93 185 2.297 2.183 2.781 - 6CAP O10 186 2.464 2.262 2.614 - 6CAP C94 187 2.555 2.160 2.630 - 6CAP O11 188 2.582 2.099 2.730 - 6CAP H80 189 2.383 2.420 2.899 - 6CAP H81 190 2.524 2.440 2.788 - 6CAP H82 191 2.512 2.298 2.894 - 6CAP H83 192 2.218 2.451 2.730 - 6CAP H84 193 2.233 2.354 2.576 - 6CAP H85 194 2.341 2.489 2.619 - 6CAP H86 195 2.224 2.217 2.856 - 6CAP H87 196 2.237 2.133 2.704 - 6CAP H88 197 2.351 2.104 2.832 - 4.36261 4.36261 4.36261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86000.0 - 197 - 1TET C1 1 1.946 2.393 1.713 - 1TET O1 2 2.030 2.424 1.795 - 1TET C2 3 1.806 2.389 1.750 - 1TET C3 4 1.712 2.307 1.678 - 1TET C4 5 1.579 2.291 1.721 - 1TET C5 6 1.529 2.358 1.838 - 1TET C6 7 1.386 2.341 1.871 - 1TET C7 8 1.342 2.313 2.001 - 1TET C8 9 1.203 2.304 2.027 - 1TET C9 10 1.112 2.333 1.927 - 1TET O2 11 0.972 2.328 1.942 - 1TET C10 12 0.923 2.306 2.074 - 1TET C11 13 1.161 2.352 1.801 - 1TET C12 14 1.295 2.364 1.770 - 1TET C13 15 1.432 2.284 2.117 - 1TET C14 16 1.410 2.340 2.237 - 1TET C15 17 1.489 2.322 2.351 - 1TET C16 18 1.591 2.226 2.342 - 1TET C17 19 1.617 2.159 2.225 - 1TET C18 20 1.538 2.193 2.115 - 1TET C19 21 1.727 2.061 2.224 - 1TET N1 22 1.792 2.046 2.098 - 1TET C20 23 1.666 1.921 2.266 - 1TET C21 24 1.619 2.439 1.903 - 1TET C22 25 1.750 2.452 1.856 - 1TET H1 26 1.744 2.257 1.587 - 1TET H2 27 1.510 2.226 1.668 - 1TET H3 28 1.172 2.280 2.128 - 1TET H4 29 0.978 2.227 2.124 - 1TET H5 30 0.818 2.275 2.070 - 1TET H6 31 0.935 2.398 2.131 - 1TET H7 32 1.085 2.363 1.724 - 1TET H8 33 1.337 2.384 1.672 - 1TET H9 34 1.340 2.423 2.242 - 1TET H10 35 1.459 2.378 2.439 - 1TET H11 36 1.644 2.203 2.434 - 1TET H12 37 1.558 2.147 2.019 - 1TET H13 38 1.803 2.077 2.300 - 1TET H14 39 1.750 2.094 2.017 - 1TET H15 40 1.593 1.896 2.188 - 1TET H16 41 1.617 1.916 2.365 - 1TET H17 42 1.740 1.840 2.266 - 1TET H18 43 1.581 2.502 1.983 - 1TET H19 44 1.810 2.526 1.909 - 2TET C23 45 1.913 1.986 2.088 - 2TET O3 46 1.969 1.940 2.185 - 2TET C24 47 1.984 1.979 1.957 - 2TET C25 48 1.936 2.052 1.851 - 2TET C26 49 1.987 2.041 1.722 - 2TET C27 50 2.110 1.963 1.704 - 2TET C28 51 2.170 1.955 1.570 - 2TET C29 52 2.301 1.982 1.542 - 2TET C30 53 2.345 1.959 1.404 - 2TET C31 54 2.252 1.919 1.303 - 2TET O4 55 2.291 1.918 1.170 - 2TET C32 56 2.237 1.995 1.061 - 2TET C33 57 2.117 1.895 1.340 - 2TET C34 58 2.079 1.921 1.475 - 2TET C35 59 2.403 2.027 1.647 - 2TET C36 60 2.524 1.961 1.639 - 2TET C37 61 2.627 2.000 1.720 - 2TET C38 62 2.615 2.099 1.812 - 2TET C39 63 2.491 2.161 1.826 - 2TET C40 64 2.382 2.127 1.742 - 2TET C41 65 2.475 2.267 1.931 - 2TET N2 66 2.346 2.264 2.012 - 2TET C42 67 2.478 2.408 1.869 - 2TET C43 68 2.158 1.897 1.814 - 2TET C44 69 2.099 1.902 1.936 - 2TET H20 70 1.844 2.108 1.859 - 2TET H21 71 1.941 2.088 1.635 - 2TET H22 72 2.452 1.965 1.391 - 2TET H23 73 2.129 1.996 1.081 - 2TET H24 74 2.264 1.947 0.966 - 2TET H25 75 2.278 2.097 1.052 - 2TET H26 76 2.046 1.880 1.260 - 2TET H27 77 1.976 1.905 1.506 - 2TET H28 78 2.541 1.879 1.570 - 2TET H29 79 2.723 1.949 1.721 - 2TET H30 80 2.701 2.126 1.873 - 2TET H31 81 2.285 2.175 1.756 - 2TET H32 82 2.561 2.264 1.997 - 2TET H33 83 2.260 2.245 1.961 - 2TET H34 84 2.532 2.399 1.775 - 2TET H35 85 2.523 2.476 1.941 - 2TET H36 86 2.376 2.439 1.845 - 2TET H37 87 2.254 1.850 1.796 - 2TET H38 88 2.147 1.848 2.017 - 3TET C45 89 2.342 2.306 2.144 - 3TET O5 90 2.443 2.322 2.206 - 3TET C46 91 2.216 2.346 2.199 - 3TET C47 92 2.093 2.327 2.137 - 3TET C48 93 1.975 2.373 2.189 - 3TET C49 94 1.977 2.437 2.314 - 3TET C50 95 1.854 2.502 2.367 - 3TET C51 96 1.800 2.495 2.500 - 3TET C52 97 1.676 2.550 2.528 - 3TET C53 98 1.600 2.612 2.427 - 3TET O6 99 1.470 2.652 2.445 - 3TET C54 100 1.447 2.739 2.560 - 3TET C55 101 1.666 2.639 2.304 - 3TET C56 102 1.789 2.584 2.273 - 3TET C57 103 1.863 2.409 2.610 - 3TET C58 104 1.878 2.452 2.743 - 3TET C59 105 1.939 2.377 2.847 - 3TET C60 106 1.988 2.252 2.812 - 3TET C61 107 1.972 2.199 2.682 - 3TET C62 108 1.912 2.282 2.583 - 3TET C63 109 2.000 2.050 2.641 - 3TET N3 110 2.096 2.022 2.530 - 3TET C64 111 1.868 1.975 2.611 - 3TET C65 112 2.101 2.454 2.382 - 3TET C66 113 2.214 2.409 2.323 - 3TET H39 114 2.088 2.281 2.039 - 3TET H40 115 1.879 2.370 2.137 - 3TET H41 116 1.642 2.537 2.630 - 3TET H42 117 1.441 2.841 2.520 - 3TET H43 118 1.519 2.729 2.642 - 3TET H44 119 1.354 2.701 2.603 - 3TET H45 120 1.609 2.697 2.234 - 3TET H46 121 1.840 2.602 2.178 - 3TET H47 122 1.857 2.555 2.769 - 3TET H48 123 1.956 2.415 2.947 - 3TET H49 124 2.047 2.190 2.880 - 3TET H50 125 1.901 2.249 2.481 - 3TET H51 126 2.040 1.996 2.726 - 3TET H52 127 2.062 2.034 2.435 - 3TET H53 128 1.888 1.871 2.642 - 3TET H54 129 1.833 1.981 2.508 - 3TET H55 130 1.784 2.013 2.671 - 3TET H56 131 2.106 2.510 2.475 - 3TET H57 132 2.305 2.433 2.375 - 4TET C67 133 2.224 1.969 2.552 - 4TET O7 134 2.260 1.925 2.659 - 4TET C68 135 2.310 1.945 2.436 - 4TET C69 136 2.284 1.993 2.308 - 4TET C70 137 2.363 1.961 2.198 - 4TET C71 138 2.477 1.881 2.209 - 4TET C72 139 2.560 1.831 2.091 - 4TET C73 140 2.699 1.818 2.088 - 4TET C74 141 2.751 1.733 1.986 - 4TET C75 142 2.676 1.684 1.885 - 4TET O8 143 2.743 1.614 1.788 - 4TET C76 144 2.671 1.554 1.674 - 4TET C77 145 2.539 1.708 1.880 - 4TET C78 146 2.486 1.778 1.981 - 4TET C79 147 2.793 1.879 2.190 - 4TET C80 148 2.911 1.817 2.241 - 4TET C81 149 2.998 1.890 2.322 - 4TET C82 150 2.971 2.027 2.342 - 4TET C83 151 2.859 2.091 2.288 - 4TET C84 152 2.775 2.013 2.209 - 4TET C85 153 2.820 2.232 2.344 - 4TET N4 154 2.687 2.230 2.386 - 4TET C86 155 2.837 2.342 2.237 - 4TET C87 156 2.513 1.846 2.345 - 4TET C88 157 2.433 1.873 2.453 - 4TET H58 158 2.197 2.057 2.294 - 4TET H59 159 2.333 2.011 2.106 - 4TET H60 160 2.858 1.713 1.987 - 4TET H61 161 2.744 1.509 1.606 - 4TET H62 162 2.615 1.630 1.618 - 4TET H63 163 2.598 1.478 1.706 - 4TET H64 164 2.479 1.662 1.802 - 4TET H65 165 2.378 1.784 1.988 - 4TET H66 166 2.929 1.715 2.213 - 4TET H67 167 3.089 1.848 2.366 - 4TET H68 168 3.035 2.086 2.406 - 4TET H69 169 2.694 2.067 2.160 - 4TET H70 170 2.890 2.251 2.425 - 4TET H71 171 2.622 2.268 2.316 - 4TET H72 172 2.816 2.443 2.274 - 4TET H73 173 2.760 2.322 2.163 - 4TET H74 174 2.939 2.338 2.196 - 4TET H75 175 2.597 1.777 2.358 - 4TET H76 176 2.458 1.836 2.553 - 5CAP C89 177 2.108 2.351 1.545 - 5CAP O9 178 1.969 2.355 1.581 - 5CAP H77 179 2.127 2.302 1.450 - 5CAP H78 180 2.151 2.295 1.628 - 5CAP H79 181 2.143 2.455 1.540 - 6CAP C90 182 2.519 2.422 2.755 - 6CAP C91 183 2.471 2.295 2.675 - 6CAP C92 184 2.324 2.310 2.661 - 6CAP C93 185 2.507 2.174 2.760 - 6CAP O10 186 2.521 2.290 2.542 - 6CAP C94 187 2.651 2.254 2.519 - 6CAP O11 188 2.740 2.252 2.607 - 6CAP H80 189 2.627 2.424 2.765 - 6CAP H81 190 2.465 2.419 2.849 - 6CAP H82 191 2.486 2.514 2.706 - 6CAP H83 192 2.300 2.409 2.621 - 6CAP H84 193 2.278 2.306 2.760 - 6CAP H85 194 2.277 2.231 2.603 - 6CAP H86 195 2.469 2.083 2.711 - 6CAP H87 196 2.613 2.168 2.783 - 6CAP H88 197 2.450 2.182 2.853 - 4.36237 4.36237 4.36237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94000.0 - 197 - 1TET C1 1 1.578 1.628 1.413 - 1TET O1 2 1.497 1.559 1.352 - 1TET C2 3 1.518 1.729 1.502 - 1TET C3 4 1.381 1.738 1.537 - 1TET C4 5 1.327 1.834 1.619 - 1TET C5 6 1.414 1.923 1.679 - 1TET C6 7 1.362 2.032 1.767 - 1TET C7 8 1.399 2.047 1.905 - 1TET C8 9 1.339 2.150 1.979 - 1TET C9 10 1.242 2.235 1.916 - 1TET O2 11 1.173 2.320 2.001 - 1TET C10 12 1.145 2.451 1.955 - 1TET C11 13 1.206 2.219 1.784 - 1TET C12 14 1.268 2.118 1.708 - 1TET C13 15 1.486 1.955 1.980 - 1TET C14 16 1.472 1.818 1.961 - 1TET C15 17 1.556 1.735 2.027 - 1TET C16 18 1.651 1.776 2.122 - 1TET C17 19 1.662 1.907 2.150 - 1TET C18 20 1.577 1.998 2.083 - 1TET C19 21 1.773 1.963 2.240 - 1TET N1 22 1.872 2.004 2.140 - 1TET C20 23 1.834 1.864 2.341 - 1TET C21 24 1.550 1.926 1.647 - 1TET C22 25 1.596 1.831 1.554 - 1TET H1 26 1.314 1.659 1.501 - 1TET H2 27 1.221 1.851 1.632 - 1TET H3 28 1.353 2.159 2.086 - 1TET H4 29 1.132 2.523 2.036 - 1TET H5 30 1.054 2.453 1.895 - 1TET H6 31 1.218 2.492 1.883 - 1TET H7 32 1.127 2.282 1.747 - 1TET H8 33 1.240 2.108 1.603 - 1TET H9 34 1.402 1.780 1.887 - 1TET H10 35 1.549 1.629 2.011 - 1TET H11 36 1.724 1.701 2.157 - 1TET H12 37 1.590 2.102 2.111 - 1TET H13 38 1.723 2.048 2.288 - 1TET H14 39 1.922 1.937 2.082 - 1TET H15 40 1.910 1.912 2.403 - 1TET H16 41 1.880 1.775 2.296 - 1TET H17 42 1.754 1.828 2.407 - 1TET H18 43 1.618 1.991 1.700 - 1TET H19 44 1.700 1.846 1.526 - 2TET C23 45 1.915 2.134 2.125 - 2TET O3 46 1.893 2.220 2.211 - 2TET C24 47 1.969 2.178 1.993 - 2TET C25 48 1.955 2.316 1.960 - 2TET C26 49 2.018 2.368 1.847 - 2TET C27 50 2.071 2.281 1.752 - 2TET C28 51 2.131 2.321 1.619 - 2TET C29 52 2.263 2.290 1.584 - 2TET C30 53 2.300 2.332 1.454 - 2TET C31 54 2.226 2.412 1.371 - 2TET O4 55 2.286 2.454 1.254 - 2TET C32 56 2.220 2.554 1.178 - 2TET C33 57 2.096 2.447 1.412 - 2TET C34 58 2.048 2.402 1.537 - 2TET C35 59 2.370 2.234 1.663 - 2TET C36 60 2.434 2.120 1.612 - 2TET C37 61 2.542 2.059 1.688 - 2TET C38 62 2.567 2.102 1.814 - 2TET C39 63 2.502 2.214 1.866 - 2TET C40 64 2.396 2.276 1.790 - 2TET C41 65 2.540 2.253 2.008 - 2TET N2 66 2.432 2.311 2.082 - 2TET C42 67 2.657 2.353 2.012 - 2TET C43 68 2.089 2.146 1.786 - 2TET C44 69 2.038 2.098 1.908 - 2TET H20 70 1.892 2.376 2.024 - 2TET H21 71 2.005 2.472 1.818 - 2TET H22 72 2.402 2.306 1.427 - 2TET H23 73 2.296 2.585 1.105 - 2TET H24 74 2.177 2.639 1.233 - 2TET H25 75 2.138 2.509 1.123 - 2TET H26 76 2.030 2.514 1.360 - 2TET H27 77 1.949 2.429 1.573 - 2TET H28 78 2.418 2.086 1.510 - 2TET H29 79 2.593 1.970 1.653 - 2TET H30 80 2.642 2.048 1.869 - 2TET H31 81 2.346 2.363 1.830 - 2TET H32 82 2.575 2.165 2.063 - 2TET H33 83 2.377 2.378 2.030 - 2TET H34 84 2.628 2.449 1.967 - 2TET H35 85 2.744 2.307 1.965 - 2TET H36 86 2.691 2.373 2.113 - 2TET H37 87 2.136 2.076 1.718 - 2TET H38 88 2.059 1.994 1.938 - 3TET C45 89 2.433 2.330 2.217 - 3TET O5 90 2.519 2.275 2.289 - 3TET C46 91 2.335 2.421 2.276 - 3TET C47 92 2.356 2.480 2.407 - 3TET C48 93 2.253 2.573 2.457 - 3TET C49 94 2.135 2.600 2.382 - 3TET C50 95 2.032 2.691 2.436 - 3TET C51 96 1.975 2.673 2.567 - 3TET C52 97 1.890 2.775 2.611 - 3TET C53 98 1.850 2.882 2.530 - 3TET O6 99 1.769 2.976 2.590 - 3TET C54 100 1.681 3.060 2.508 - 3TET C55 101 1.895 2.892 2.395 - 3TET C56 102 1.992 2.801 2.358 - 3TET C57 103 1.997 2.567 2.661 - 3TET C58 104 2.019 2.585 2.799 - 3TET C59 105 2.025 2.476 2.886 - 3TET C60 106 2.005 2.345 2.837 - 3TET C61 107 1.983 2.323 2.701 - 3TET C62 108 1.976 2.434 2.615 - 3TET C63 109 1.971 2.183 2.652 - 3TET N3 110 2.081 2.146 2.560 - 3TET C64 111 1.836 2.165 2.583 - 3TET C65 112 2.123 2.543 2.253 - 3TET C66 113 2.219 2.453 2.199 - 3TET H39 114 2.441 2.450 2.467 - 3TET H40 115 2.260 2.597 2.563 - 3TET H41 116 1.850 2.765 2.712 - 3TET H42 117 1.593 3.095 2.564 - 3TET H43 118 1.638 2.998 2.428 - 3TET H44 119 1.725 3.149 2.464 - 3TET H45 120 1.864 2.967 2.324 - 3TET H46 121 2.031 2.811 2.257 - 3TET H47 122 2.043 2.686 2.829 - 3TET H48 123 2.040 2.494 2.992 - 3TET H49 124 2.003 2.260 2.905 - 3TET H50 125 1.944 2.430 2.511 - 3TET H51 126 1.969 2.120 2.743 - 3TET H52 127 2.072 2.190 2.469 - 3TET H53 128 1.768 2.239 2.626 - 3TET H54 129 1.795 2.065 2.596 - 3TET H55 130 1.850 2.179 2.476 - 3TET H56 131 2.034 2.569 2.197 - 3TET H57 132 2.191 2.417 2.102 - 4TET C67 133 2.165 2.032 2.568 - 4TET O7 134 2.157 1.965 2.666 - 4TET C68 135 2.241 1.994 2.443 - 4TET C69 136 2.330 1.888 2.448 - 4TET C70 137 2.400 1.837 2.339 - 4TET C71 138 2.383 1.896 2.217 - 4TET C72 139 2.451 1.855 2.091 - 4TET C73 140 2.586 1.814 2.095 - 4TET C74 141 2.644 1.766 1.975 - 4TET C75 142 2.576 1.747 1.857 - 4TET O8 143 2.645 1.697 1.751 - 4TET C76 144 2.574 1.678 1.633 - 4TET C77 145 2.444 1.792 1.856 - 4TET C78 146 2.382 1.848 1.969 - 4TET C79 147 2.672 1.829 2.212 - 4TET C80 148 2.736 1.718 2.269 - 4TET C81 149 2.819 1.736 2.380 - 4TET C82 150 2.854 1.862 2.428 - 4TET C83 151 2.788 1.974 2.375 - 4TET C84 152 2.694 1.954 2.268 - 4TET C85 153 2.810 2.107 2.437 - 4TET N4 154 2.681 2.160 2.478 - 4TET C86 155 2.866 2.207 2.340 - 4TET C87 156 2.297 2.001 2.208 - 4TET C88 157 2.221 2.049 2.310 - 4TET H58 158 2.354 1.844 2.544 - 4TET H59 159 2.455 1.745 2.354 - 4TET H60 160 2.748 1.734 1.979 - 4TET H61 161 2.489 1.610 1.648 - 4TET H62 162 2.635 1.622 1.562 - 4TET H63 163 2.543 1.768 1.578 - 4TET H64 164 2.383 1.782 1.765 - 4TET H65 165 2.283 1.889 1.965 - 4TET H66 166 2.726 1.622 2.219 - 4TET H67 167 2.863 1.649 2.426 - 4TET H68 168 2.929 1.865 2.506 - 4TET H69 169 2.642 2.033 2.217 - 4TET H70 170 2.881 2.101 2.519 - 4TET H71 171 2.625 2.208 2.407 - 4TET H72 172 2.896 2.294 2.399 - 4TET H73 173 2.785 2.234 2.272 - 4TET H74 174 2.951 2.174 2.280 - 4TET H75 175 2.282 2.055 2.115 - 4TET H76 176 2.153 2.133 2.292 - 5CAP C89 177 1.750 1.551 1.268 - 5CAP O9 178 1.712 1.625 1.390 - 5CAP H77 179 1.695 1.459 1.251 - 5CAP H78 180 1.856 1.527 1.279 - 5CAP H79 181 1.740 1.612 1.178 - 6CAP C90 182 2.362 2.367 2.748 - 6CAP C91 183 2.480 2.267 2.768 - 6CAP C92 184 2.430 2.140 2.831 - 6CAP C93 185 2.584 2.336 2.853 - 6CAP O10 186 2.536 2.250 2.634 - 6CAP C94 187 2.638 2.166 2.609 - 6CAP O11 188 2.700 2.096 2.693 - 6CAP H80 189 2.396 2.460 2.702 - 6CAP H81 190 2.314 2.394 2.843 - 6CAP H82 191 2.278 2.325 2.693 - 6CAP H83 192 2.508 2.100 2.898 - 6CAP H84 193 2.406 2.059 2.762 - 6CAP H85 194 2.346 2.161 2.898 - 6CAP H86 195 2.660 2.263 2.882 - 6CAP H87 196 2.629 2.414 2.789 - 6CAP H88 197 2.534 2.382 2.940 - 4.36310 4.36310 4.36310 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102000.0 - 197 - 1TET C1 1 1.306 2.443 1.697 - 1TET O1 2 1.203 2.452 1.632 - 1TET C2 3 1.301 2.368 1.825 - 1TET C3 4 1.181 2.328 1.879 - 1TET C4 5 1.181 2.242 1.990 - 1TET C5 6 1.299 2.195 2.050 - 1TET C6 7 1.291 2.121 2.172 - 1TET C7 8 1.381 2.020 2.209 - 1TET C8 9 1.370 1.953 2.333 - 1TET C9 10 1.274 1.998 2.430 - 1TET O2 11 1.267 1.932 2.549 - 1TET C10 12 1.152 1.963 2.629 - 1TET C11 13 1.194 2.108 2.393 - 1TET C12 14 1.199 2.163 2.269 - 1TET C13 15 1.480 1.967 2.113 - 1TET C14 16 1.441 1.928 1.985 - 1TET C15 17 1.535 1.860 1.897 - 1TET C16 18 1.672 1.852 1.943 - 1TET C17 19 1.714 1.901 2.068 - 1TET C18 20 1.611 1.951 2.151 - 1TET C19 21 1.853 1.905 2.116 - 1TET N1 22 1.951 1.942 2.017 - 1TET C20 23 1.903 1.770 2.172 - 1TET C21 24 1.424 2.242 1.996 - 1TET C22 25 1.421 2.326 1.884 - 1TET H1 26 1.083 2.352 1.839 - 1TET H2 27 1.091 2.207 2.038 - 1TET H3 28 1.439 1.877 2.371 - 1TET H4 29 1.148 2.066 2.664 - 1TET H5 30 1.151 1.900 2.718 - 1TET H6 31 1.058 1.948 2.573 - 1TET H7 32 1.133 2.158 2.467 - 1TET H8 33 1.130 2.245 2.250 - 1TET H9 34 1.338 1.939 1.950 - 1TET H10 35 1.507 1.809 1.806 - 1TET H11 36 1.741 1.821 1.865 - 1TET H12 37 1.639 1.984 2.251 - 1TET H13 38 1.859 1.979 2.195 - 1TET H14 39 1.949 1.885 1.932 - 1TET H15 40 1.878 1.767 2.278 - 1TET H16 41 2.012 1.780 2.172 - 1TET H17 42 1.866 1.685 2.113 - 1TET H18 43 1.516 2.204 2.038 - 1TET H19 44 1.519 2.348 1.844 - 2TET C23 45 1.987 2.072 1.989 - 2TET O3 46 1.959 2.167 2.059 - 2TET C24 47 2.067 2.093 1.866 - 2TET C25 48 2.075 2.224 1.804 - 2TET C26 49 2.144 2.241 1.686 - 2TET C27 50 2.217 2.130 1.631 - 2TET C28 51 2.288 2.149 1.504 - 2TET C29 52 2.421 2.102 1.482 - 2TET C30 53 2.474 2.102 1.350 - 2TET C31 54 2.410 2.170 1.248 - 2TET O4 55 2.466 2.160 1.122 - 2TET C32 56 2.451 2.279 1.043 - 2TET C33 57 2.280 2.226 1.275 - 2TET C34 58 2.219 2.206 1.398 - 2TET C35 59 2.499 2.040 1.591 - 2TET C36 60 2.553 1.913 1.582 - 2TET C37 61 2.616 1.848 1.689 - 2TET C38 62 2.639 1.918 1.809 - 2TET C39 63 2.593 2.055 1.823 - 2TET C40 64 2.527 2.113 1.711 - 2TET C41 65 2.629 2.126 1.955 - 2TET N2 66 2.514 2.211 1.990 - 2TET C42 67 2.754 2.215 1.952 - 2TET C43 68 2.218 2.006 1.701 - 2TET C44 69 2.143 1.984 1.814 - 2TET H20 70 2.024 2.309 1.851 - 2TET H21 71 2.143 2.337 1.635 - 2TET H22 72 2.573 2.062 1.332 - 2TET H23 73 2.476 2.369 1.102 - 2TET H24 74 2.345 2.284 1.020 - 2TET H25 75 2.517 2.280 0.956 - 2TET H26 76 2.218 2.272 1.198 - 2TET H27 77 2.117 2.243 1.405 - 2TET H28 78 2.554 1.856 1.489 - 2TET H29 79 2.661 1.750 1.688 - 2TET H30 80 2.687 1.868 1.892 - 2TET H31 81 2.491 2.214 1.726 - 2TET H32 82 2.654 2.050 2.030 - 2TET H33 83 2.461 2.249 1.911 - 2TET H34 84 2.830 2.152 1.904 - 2TET H35 85 2.786 2.249 2.050 - 2TET H36 86 2.734 2.301 1.888 - 2TET H37 87 2.268 1.918 1.662 - 2TET H38 88 2.144 1.890 1.867 - 3TET C45 89 2.479 2.258 2.114 - 3TET O5 90 2.543 2.213 2.210 - 3TET C46 91 2.370 2.356 2.135 - 3TET C47 92 2.339 2.415 2.261 - 3TET C48 93 2.245 2.506 2.279 - 3TET C49 94 2.176 2.558 2.162 - 3TET C50 95 2.080 2.678 2.161 - 3TET C51 96 1.992 2.705 2.275 - 3TET C52 97 1.922 2.826 2.280 - 3TET C53 98 1.928 2.920 2.179 - 3TET O6 99 1.864 3.045 2.176 - 3TET C54 100 1.736 3.053 2.244 - 3TET C55 101 2.004 2.894 2.064 - 3TET C56 102 2.082 2.773 2.059 - 3TET C57 103 1.968 2.615 2.385 - 3TET C58 104 1.974 2.663 2.521 - 3TET C59 105 1.938 2.580 2.627 - 3TET C60 106 1.912 2.443 2.602 - 3TET C61 107 1.914 2.393 2.470 - 3TET C62 108 1.947 2.479 2.361 - 3TET C63 109 1.875 2.254 2.451 - 3TET N3 110 1.979 2.177 2.392 - 3TET C64 111 1.754 2.230 2.367 - 3TET C65 112 2.195 2.500 2.038 - 3TET C66 113 2.291 2.397 2.022 - 3TET H39 114 2.385 2.385 2.354 - 3TET H40 115 2.227 2.551 2.376 - 3TET H41 116 1.868 2.847 2.372 - 3TET H42 117 1.666 2.977 2.208 - 3TET H43 118 1.691 3.152 2.229 - 3TET H44 119 1.751 3.026 2.348 - 3TET H45 120 2.008 2.972 1.988 - 3TET H46 121 2.145 2.759 1.972 - 3TET H47 122 2.010 2.763 2.541 - 3TET H48 123 1.937 2.615 2.729 - 3TET H49 124 1.894 2.376 2.685 - 3TET H50 125 1.953 2.432 2.263 - 3TET H51 126 1.853 2.210 2.549 - 3TET H52 127 1.982 2.179 2.290 - 3TET H53 128 1.730 2.124 2.356 - 3TET H54 129 1.774 2.259 2.262 - 3TET H55 130 1.672 2.291 2.408 - 3TET H56 131 2.127 2.528 1.958 - 3TET H57 132 2.294 2.338 1.931 - 4TET C67 133 2.071 2.092 2.457 - 4TET O7 134 2.057 2.077 2.576 - 4TET C68 135 2.171 2.022 2.387 - 4TET C69 136 2.235 1.908 2.440 - 4TET C70 137 2.328 1.834 2.365 - 4TET C71 138 2.366 1.878 2.239 - 4TET C72 139 2.452 1.792 2.147 - 4TET C73 140 2.576 1.733 2.186 - 4TET C74 141 2.643 1.635 2.111 - 4TET C75 142 2.583 1.607 1.981 - 4TET O8 143 2.624 1.503 1.893 - 4TET C76 144 2.712 1.406 1.947 - 4TET C77 145 2.462 1.666 1.943 - 4TET C78 146 2.399 1.757 2.021 - 4TET C79 147 2.639 1.767 2.316 - 4TET C80 148 2.683 1.669 2.404 - 4TET C81 149 2.760 1.706 2.516 - 4TET C82 150 2.766 1.837 2.553 - 4TET C83 151 2.717 1.939 2.474 - 4TET C84 152 2.650 1.905 2.358 - 4TET C85 153 2.734 2.080 2.512 - 4TET N4 154 2.601 2.157 2.508 - 4TET C86 155 2.834 2.140 2.420 - 4TET C87 156 2.303 1.992 2.185 - 4TET C88 157 2.201 2.064 2.256 - 4TET H58 158 2.217 1.874 2.542 - 4TET H59 159 2.383 1.751 2.409 - 4TET H60 160 2.733 1.586 2.147 - 4TET H61 161 2.660 1.360 2.030 - 4TET H62 162 2.800 1.456 1.988 - 4TET H63 163 2.744 1.329 1.877 - 4TET H64 164 2.420 1.660 1.843 - 4TET H65 165 2.303 1.800 1.991 - 4TET H66 166 2.675 1.564 2.377 - 4TET H67 167 2.802 1.630 2.581 - 4TET H68 168 2.812 1.869 2.647 - 4TET H69 169 2.608 1.978 2.291 - 4TET H70 170 2.767 2.084 2.617 - 4TET H71 171 2.569 2.192 2.418 - 4TET H72 172 2.923 2.078 2.405 - 4TET H73 173 2.869 2.232 2.467 - 4TET H74 174 2.798 2.173 2.322 - 4TET H75 175 2.320 2.028 2.084 - 4TET H76 176 2.160 2.149 2.202 - 5CAP C89 177 1.440 2.577 1.545 - 5CAP O9 178 1.420 2.520 1.681 - 5CAP H77 179 1.525 2.645 1.549 - 5CAP H78 180 1.358 2.643 1.513 - 5CAP H79 181 1.449 2.495 1.473 - 6CAP C90 182 2.280 2.472 2.645 - 6CAP C91 183 2.375 2.361 2.710 - 6CAP C92 184 2.301 2.266 2.801 - 6CAP C93 185 2.485 2.431 2.795 - 6CAP O10 186 2.435 2.289 2.603 - 6CAP C94 187 2.536 2.202 2.622 - 6CAP O11 188 2.561 2.144 2.729 - 6CAP H80 189 2.340 2.553 2.602 - 6CAP H81 190 2.225 2.524 2.724 - 6CAP H82 191 2.201 2.431 2.582 - 6CAP H83 192 2.233 2.210 2.737 - 6CAP H84 193 2.244 2.318 2.878 - 6CAP H85 194 2.372 2.198 2.850 - 6CAP H86 195 2.441 2.497 2.870 - 6CAP H87 196 2.560 2.362 2.835 - 6CAP H88 197 2.542 2.499 2.732 - 4.36527 4.36527 4.36527 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118000.0 - 197 - 1TET C1 1 1.428 2.047 1.359 - 1TET O1 2 1.341 2.019 1.276 - 1TET C2 3 1.446 1.958 1.479 - 1TET C3 4 1.555 1.983 1.566 - 1TET C4 5 1.581 1.887 1.672 - 1TET C5 6 1.499 1.770 1.690 - 1TET C6 7 1.524 1.670 1.793 - 1TET C7 8 1.546 1.701 1.924 - 1TET C8 9 1.557 1.606 2.018 - 1TET C9 10 1.561 1.474 1.990 - 1TET O2 11 1.562 1.382 2.092 - 1TET C10 12 1.643 1.264 2.066 - 1TET C11 13 1.548 1.437 1.850 - 1TET C12 14 1.530 1.538 1.756 - 1TET C13 15 1.538 1.846 1.969 - 1TET C14 16 1.418 1.917 1.954 - 1TET C15 17 1.406 2.044 2.009 - 1TET C16 18 1.510 2.095 2.089 - 1TET C17 19 1.629 2.020 2.117 - 1TET C18 20 1.640 1.895 2.054 - 1TET C19 21 1.741 2.077 2.194 - 1TET N1 22 1.836 2.131 2.096 - 1TET C20 23 1.804 1.975 2.287 - 1TET C21 24 1.396 1.753 1.599 - 1TET C22 25 1.372 1.839 1.494 - 1TET H1 26 1.624 2.064 1.547 - 1TET H2 27 1.666 1.910 1.735 - 1TET H3 28 1.568 1.639 2.121 - 1TET H4 29 1.689 1.236 2.161 - 1TET H5 30 1.723 1.274 1.992 - 1TET H6 31 1.579 1.180 2.037 - 1TET H7 32 1.562 1.334 1.818 - 1TET H8 33 1.515 1.513 1.653 - 1TET H9 34 1.335 1.879 1.896 - 1TET H10 35 1.315 2.101 1.998 - 1TET H11 36 1.494 2.191 2.139 - 1TET H12 37 1.725 1.830 2.067 - 1TET H13 38 1.706 2.157 2.260 - 1TET H14 39 1.837 2.077 2.009 - 1TET H15 40 1.859 2.028 2.365 - 1TET H16 41 1.875 1.916 2.229 - 1TET H17 42 1.726 1.913 2.333 - 1TET H18 43 1.327 1.670 1.607 - 1TET H19 44 1.302 1.817 1.414 - 2TET C23 45 1.901 2.255 2.103 - 2TET O3 46 1.871 2.335 2.188 - 2TET C24 47 1.980 2.296 1.988 - 2TET C25 48 1.989 2.430 1.949 - 2TET C26 49 2.051 2.468 1.829 - 2TET C27 50 2.106 2.375 1.739 - 2TET C28 51 2.169 2.416 1.608 - 2TET C29 52 2.290 2.355 1.558 - 2TET C30 53 2.335 2.393 1.429 - 2TET C31 54 2.255 2.488 1.353 - 2TET O4 55 2.300 2.524 1.227 - 2TET C32 56 2.205 2.579 1.127 - 2TET C33 57 2.149 2.554 1.415 - 2TET C34 58 2.105 2.513 1.539 - 2TET C35 59 2.373 2.255 1.631 - 2TET C36 60 2.404 2.127 1.578 - 2TET C37 61 2.461 2.024 1.657 - 2TET C38 62 2.496 2.056 1.788 - 2TET C39 63 2.480 2.187 1.842 - 2TET C40 64 2.419 2.287 1.759 - 2TET C41 65 2.522 2.211 1.988 - 2TET N2 66 2.421 2.292 2.051 - 2TET C42 67 2.661 2.265 1.991 - 2TET C43 68 2.107 2.243 1.786 - 2TET C44 69 2.042 2.202 1.908 - 2TET H20 70 1.953 2.511 2.012 - 2TET H21 71 2.054 2.569 1.793 - 2TET H22 72 2.420 2.347 1.379 - 2TET H23 73 2.253 2.561 1.031 - 2TET H24 74 2.190 2.687 1.137 - 2TET H25 75 2.107 2.530 1.134 - 2TET H26 76 2.090 2.635 1.371 - 2TET H27 77 2.027 2.567 1.591 - 2TET H28 78 2.372 2.101 1.478 - 2TET H29 79 2.478 1.924 1.616 - 2TET H30 80 2.530 1.973 1.849 - 2TET H31 81 2.401 2.389 1.790 - 2TET H32 82 2.526 2.117 2.042 - 2TET H33 83 2.377 2.365 1.995 - 2TET H34 84 2.733 2.184 1.978 - 2TET H35 85 2.675 2.315 2.088 - 2TET H36 86 2.676 2.340 1.912 - 2TET H37 87 2.152 2.168 1.722 - 2TET H38 88 2.054 2.098 1.939 - 3TET C45 89 2.419 2.308 2.194 - 3TET O5 90 2.481 2.226 2.259 - 3TET C46 91 2.353 2.431 2.246 - 3TET C47 92 2.284 2.519 2.165 - 3TET C48 93 2.224 2.635 2.220 - 3TET C49 94 2.225 2.653 2.357 - 3TET C50 95 2.180 2.780 2.427 - 3TET C51 96 2.117 2.795 2.547 - 3TET C52 97 2.085 2.925 2.593 - 3TET C53 98 2.112 3.037 2.516 - 3TET O6 99 2.063 3.160 2.561 - 3TET C54 100 2.158 3.271 2.567 - 3TET C55 101 2.175 3.025 2.391 - 3TET C56 102 2.215 2.899 2.351 - 3TET C57 103 2.069 2.681 2.632 - 3TET C58 104 2.097 2.682 2.773 - 3TET C59 105 2.062 2.569 2.846 - 3TET C60 106 2.001 2.457 2.788 - 3TET C61 107 1.967 2.461 2.653 - 3TET C62 108 2.010 2.571 2.575 - 3TET C63 109 1.899 2.343 2.592 - 3TET N3 110 1.992 2.268 2.509 - 3TET C64 111 1.768 2.366 2.534 - 3TET C65 112 2.288 2.561 2.438 - 3TET C66 113 2.351 2.449 2.388 - 3TET H39 114 2.271 2.503 2.058 - 3TET H40 115 2.188 2.715 2.157 - 3TET H41 116 2.029 2.933 2.686 - 3TET H42 117 2.171 3.318 2.470 - 3TET H43 118 2.256 3.237 2.600 - 3TET H44 119 2.120 3.344 2.639 - 3TET H45 120 2.195 3.109 2.325 - 3TET H46 121 2.277 2.896 2.262 - 3TET H47 122 2.157 2.759 2.818 - 3TET H48 123 2.095 2.561 2.949 - 3TET H49 124 1.969 2.373 2.849 - 3TET H50 125 1.995 2.566 2.468 - 3TET H51 126 1.877 2.281 2.679 - 3TET H52 127 1.983 2.289 2.409 - 3TET H53 128 1.728 2.283 2.475 - 3TET H54 129 1.773 2.451 2.465 - 3TET H55 130 1.694 2.391 2.611 - 3TET H56 131 2.284 2.575 2.545 - 3TET H57 132 2.399 2.380 2.456 - 4TET C67 133 2.043 2.139 2.536 - 4TET O7 134 2.022 2.086 2.646 - 4TET C68 135 2.129 2.064 2.441 - 4TET C69 136 2.157 2.120 2.313 - 4TET C70 137 2.214 2.045 2.209 - 4TET C71 138 2.258 1.914 2.233 - 4TET C72 139 2.321 1.839 2.123 - 4TET C73 140 2.439 1.763 2.135 - 4TET C74 141 2.471 1.672 2.032 - 4TET C75 142 2.390 1.661 1.917 - 4TET O8 143 2.421 1.557 1.834 - 4TET C76 144 2.354 1.546 1.710 - 4TET C77 145 2.290 1.750 1.897 - 4TET C78 146 2.254 1.842 2.000 - 4TET C79 147 2.525 1.766 2.252 - 4TET C80 148 2.573 1.651 2.314 - 4TET C81 149 2.667 1.661 2.416 - 4TET C82 150 2.720 1.783 2.456 - 4TET C83 151 2.663 1.900 2.410 - 4TET C84 152 2.571 1.890 2.305 - 4TET C85 153 2.710 2.037 2.465 - 4TET N4 154 2.598 2.120 2.511 - 4TET C86 155 2.803 2.100 2.363 - 4TET C87 156 2.242 1.864 2.360 - 4TET C88 157 2.178 1.936 2.464 - 4TET H58 158 2.125 2.219 2.282 - 4TET H59 159 2.222 2.079 2.107 - 4TET H60 160 2.560 1.610 2.039 - 4TET H61 161 2.414 1.483 1.645 - 4TET H62 162 2.353 1.644 1.661 - 4TET H63 163 2.249 1.512 1.716 - 4TET H64 164 2.224 1.749 1.811 - 4TET H65 165 2.166 1.904 1.985 - 4TET H66 166 2.539 1.557 2.273 - 4TET H67 167 2.712 1.569 2.453 - 4TET H68 168 2.796 1.799 2.530 - 4TET H69 169 2.545 1.981 2.252 - 4TET H70 170 2.767 2.012 2.554 - 4TET H71 171 2.534 2.153 2.440 - 4TET H72 172 2.757 2.097 2.264 - 4TET H73 173 2.898 2.047 2.349 - 4TET H74 174 2.837 2.200 2.390 - 4TET H75 175 2.291 1.769 2.385 - 4TET H76 176 2.158 1.886 2.558 - 5CAP C89 177 1.467 2.254 1.247 - 5CAP O9 178 1.511 2.158 1.345 - 5CAP H77 179 1.390 2.313 1.297 - 5CAP H78 180 1.438 2.206 1.154 - 5CAP H79 181 1.555 2.317 1.224 - 6CAP C90 182 2.388 2.106 2.887 - 6CAP C91 183 2.403 2.234 2.798 - 6CAP C92 184 2.498 2.343 2.861 - 6CAP C93 185 2.274 2.306 2.778 - 6CAP O10 186 2.443 2.208 2.662 - 6CAP C94 187 2.561 2.144 2.642 - 6CAP O11 188 2.646 2.119 2.728 - 6CAP H80 189 2.320 2.133 2.969 - 6CAP H81 190 2.485 2.075 2.927 - 6CAP H82 191 2.352 2.022 2.826 - 6CAP H83 192 2.591 2.298 2.895 - 6CAP H84 193 2.445 2.392 2.943 - 6CAP H85 194 2.513 2.421 2.786 - 6CAP H86 195 2.206 2.234 2.732 - 6CAP H87 196 2.236 2.350 2.870 - 6CAP H88 197 2.285 2.386 2.704 - 4.36684 4.36684 4.36684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122000.0 - 197 - 1TET C1 1 1.941 2.365 1.741 - 1TET O1 2 2.030 2.365 1.826 - 1TET C2 3 1.800 2.364 1.777 - 1TET C3 4 1.700 2.310 1.684 - 1TET C4 5 1.568 2.313 1.732 - 1TET C5 6 1.525 2.369 1.856 - 1TET C6 7 1.383 2.377 1.891 - 1TET C7 8 1.329 2.353 2.016 - 1TET C8 9 1.188 2.362 2.041 - 1TET C9 10 1.108 2.404 1.937 - 1TET O2 11 0.972 2.424 1.955 - 1TET C10 12 0.924 2.467 2.086 - 1TET C11 13 1.156 2.412 1.806 - 1TET C12 14 1.290 2.404 1.782 - 1TET C13 15 1.407 2.298 2.132 - 1TET C14 16 1.393 2.356 2.257 - 1TET C15 17 1.461 2.314 2.369 - 1TET C16 18 1.551 2.210 2.357 - 1TET C17 19 1.570 2.141 2.234 - 1TET C18 20 1.501 2.190 2.126 - 1TET C19 21 1.658 2.018 2.235 - 1TET N1 22 1.757 2.025 2.130 - 1TET C20 23 1.581 1.887 2.228 - 1TET C21 24 1.625 2.427 1.935 - 1TET C22 25 1.762 2.422 1.897 - 1TET H1 26 1.730 2.259 1.594 - 1TET H2 27 1.499 2.272 1.661 - 1TET H3 28 1.142 2.340 2.137 - 1TET H4 29 0.816 2.480 2.092 - 1TET H5 30 0.966 2.560 2.125 - 1TET H6 31 0.953 2.394 2.163 - 1TET H7 32 1.091 2.428 1.720 - 1TET H8 33 1.321 2.426 1.680 - 1TET H9 34 1.322 2.438 2.262 - 1TET H10 35 1.444 2.368 2.462 - 1TET H11 36 1.616 2.179 2.439 - 1TET H12 37 1.501 2.134 2.033 - 1TET H13 38 1.713 2.009 2.329 - 1TET H14 39 1.719 2.028 2.035 - 1TET H15 40 1.520 1.871 2.138 - 1TET H16 41 1.517 1.877 2.315 - 1TET H17 42 1.657 1.809 2.235 - 1TET H18 43 1.599 2.483 2.025 - 1TET H19 44 1.845 2.463 1.953 - 2TET C23 45 1.893 1.992 2.140 - 2TET O3 46 1.941 1.987 2.252 - 2TET C24 47 1.969 1.979 2.005 - 2TET C25 48 1.910 2.040 1.890 - 2TET C26 49 1.969 2.026 1.767 - 2TET C27 50 2.091 1.954 1.753 - 2TET C28 51 2.145 1.955 1.617 - 2TET C29 52 2.282 1.982 1.582 - 2TET C30 53 2.318 1.965 1.452 - 2TET C31 54 2.232 1.942 1.343 - 2TET O4 55 2.265 1.929 1.214 - 2TET C32 56 2.400 1.946 1.168 - 2TET C33 57 2.102 1.926 1.373 - 2TET C34 58 2.062 1.922 1.508 - 2TET C35 59 2.384 2.021 1.678 - 2TET C36 60 2.496 1.957 1.695 - 2TET C37 61 2.597 1.986 1.786 - 2TET C38 62 2.585 2.100 1.868 - 2TET C39 63 2.467 2.176 1.853 - 2TET C40 64 2.369 2.140 1.759 - 2TET C41 65 2.463 2.303 1.940 - 2TET N2 66 2.345 2.292 2.018 - 2TET C42 67 2.446 2.425 1.848 - 2TET C43 68 2.153 1.902 1.870 - 2TET C44 69 2.084 1.906 1.988 - 2TET H20 70 1.817 2.097 1.897 - 2TET H21 71 1.917 2.067 1.681 - 2TET H22 72 2.425 1.970 1.431 - 2TET H23 73 2.480 1.896 1.224 - 2TET H24 74 2.424 2.053 1.162 - 2TET H25 75 2.416 1.913 1.065 - 2TET H26 76 2.025 1.901 1.300 - 2TET H27 77 1.956 1.905 1.526 - 2TET H28 78 2.512 1.873 1.626 - 2TET H29 79 2.688 1.928 1.795 - 2TET H30 80 2.672 2.120 1.930 - 2TET H31 81 2.281 2.201 1.749 - 2TET H32 82 2.553 2.309 2.001 - 2TET H33 83 2.256 2.289 1.971 - 2TET H34 84 2.524 2.425 1.771 - 2TET H35 85 2.454 2.516 1.909 - 2TET H36 86 2.351 2.420 1.795 - 2TET H37 87 2.248 1.850 1.855 - 2TET H38 88 2.124 1.853 2.073 - 3TET C45 89 2.338 2.310 2.156 - 3TET O5 90 2.435 2.325 2.221 - 3TET C46 91 2.211 2.328 2.219 - 3TET C47 92 2.088 2.296 2.149 - 3TET C48 93 1.966 2.332 2.202 - 3TET C49 94 1.958 2.400 2.322 - 3TET C50 95 1.832 2.458 2.368 - 3TET C51 96 1.791 2.440 2.503 - 3TET C52 97 1.682 2.510 2.551 - 3TET C53 98 1.601 2.591 2.470 - 3TET O6 99 1.483 2.646 2.529 - 3TET C54 100 1.428 2.758 2.453 - 3TET C55 101 1.642 2.608 2.334 - 3TET C56 102 1.756 2.543 2.286 - 3TET C57 103 1.862 2.347 2.598 - 3TET C58 104 1.890 2.393 2.729 - 3TET C59 105 1.963 2.323 2.823 - 3TET C60 106 2.008 2.196 2.785 - 3TET C61 107 1.983 2.142 2.656 - 3TET C62 108 1.909 2.217 2.567 - 3TET C63 109 2.030 1.999 2.618 - 3TET N3 110 2.120 1.996 2.497 - 3TET C64 111 1.906 1.920 2.573 - 3TET C65 112 2.072 2.433 2.393 - 3TET C66 113 2.200 2.390 2.342 - 3TET H39 114 2.087 2.236 2.059 - 3TET H40 115 1.872 2.315 2.151 - 3TET H41 116 1.643 2.492 2.651 - 3TET H42 117 1.503 2.827 2.412 - 3TET H43 118 1.366 2.822 2.516 - 3TET H44 119 1.374 2.709 2.373 - 3TET H45 120 1.584 2.664 2.261 - 3TET H46 121 1.795 2.577 2.190 - 3TET H47 122 1.861 2.495 2.753 - 3TET H48 123 1.998 2.350 2.922 - 3TET H49 124 2.063 2.136 2.855 - 3TET H50 125 1.892 2.180 2.467 - 3TET H51 126 2.078 1.949 2.701 - 3TET H52 127 2.075 2.000 2.405 - 3TET H53 128 1.930 1.815 2.555 - 3TET H54 129 1.857 1.962 2.484 - 3TET H55 130 1.838 1.907 2.658 - 3TET H56 131 2.070 2.499 2.479 - 3TET H57 132 2.292 2.417 2.392 - 4TET C67 133 2.260 1.968 2.514 - 4TET O7 134 2.303 1.944 2.627 - 4TET C68 135 2.342 1.925 2.394 - 4TET C69 136 2.308 1.959 2.260 - 4TET C70 137 2.393 1.924 2.155 - 4TET C71 138 2.502 1.842 2.169 - 4TET C72 139 2.580 1.789 2.066 - 4TET C73 140 2.720 1.806 2.065 - 4TET C74 141 2.789 1.738 1.962 - 4TET C75 142 2.730 1.661 1.860 - 4TET O8 143 2.806 1.588 1.768 - 4TET C76 144 2.795 1.643 1.637 - 4TET C77 145 2.595 1.653 1.867 - 4TET C78 146 2.513 1.718 1.964 - 4TET C79 147 2.795 1.881 2.159 - 4TET C80 148 2.905 1.827 2.226 - 4TET C81 149 2.980 1.904 2.310 - 4TET C82 150 2.951 2.046 2.324 - 4TET C83 151 2.834 2.107 2.271 - 4TET C84 152 2.759 2.019 2.185 - 4TET C85 153 2.796 2.254 2.300 - 4TET N4 154 2.664 2.258 2.362 - 4TET C86 155 2.815 2.330 2.166 - 4TET C87 156 2.524 1.799 2.308 - 4TET C88 157 2.449 1.844 2.422 - 4TET H58 158 2.230 2.032 2.242 - 4TET H59 159 2.369 1.966 2.058 - 4TET H60 160 2.895 1.759 1.956 - 4TET H61 161 2.690 1.665 1.615 - 4TET H62 162 2.833 1.569 1.566 - 4TET H63 163 2.851 1.736 1.621 - 4TET H64 164 2.545 1.592 1.793 - 4TET H65 165 2.407 1.698 1.971 - 4TET H66 166 2.933 1.723 2.211 - 4TET H67 167 3.063 1.858 2.362 - 4TET H68 168 3.009 2.103 2.395 - 4TET H69 169 2.668 2.060 2.143 - 4TET H70 170 2.865 2.298 2.373 - 4TET H71 171 2.580 2.277 2.307 - 4TET H72 172 2.784 2.435 2.173 - 4TET H73 173 2.764 2.276 2.087 - 4TET H74 174 2.922 2.336 2.145 - 4TET H75 175 2.602 1.727 2.324 - 4TET H76 176 2.480 1.824 2.524 - 5CAP C89 177 2.098 2.334 1.571 - 5CAP O9 178 1.963 2.363 1.606 - 5CAP H77 179 2.103 2.334 1.462 - 5CAP H78 180 2.130 2.235 1.607 - 5CAP H79 181 2.162 2.414 1.610 - 6CAP C90 182 2.483 2.215 2.720 - 6CAP C91 183 2.480 2.354 2.651 - 6CAP C92 184 2.548 2.467 2.729 - 6CAP C93 185 2.332 2.391 2.647 - 6CAP O10 186 2.526 2.341 2.517 - 6CAP C94 187 2.646 2.284 2.495 - 6CAP O11 188 2.741 2.281 2.574 - 6CAP H80 189 2.573 2.198 2.780 - 6CAP H81 190 2.472 2.129 2.653 - 6CAP H82 191 2.407 2.217 2.798 - 6CAP H83 192 2.544 2.565 2.678 - 6CAP H84 193 2.649 2.443 2.761 - 6CAP H85 194 2.499 2.490 2.823 - 6CAP H86 195 2.322 2.484 2.590 - 6CAP H87 196 2.280 2.305 2.602 - 6CAP H88 197 2.288 2.402 2.747 - 4.37921 4.37921 4.37921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130000.0 - 197 - 1TET C1 1 1.475 2.639 1.583 - 1TET O1 2 1.587 2.605 1.539 - 1TET C2 3 1.406 2.542 1.678 - 1TET C3 4 1.457 2.417 1.713 - 1TET C4 5 1.392 2.331 1.804 - 1TET C5 6 1.269 2.371 1.856 - 1TET C6 7 1.199 2.278 1.950 - 1TET C7 8 1.264 2.213 2.057 - 1TET C8 9 1.199 2.115 2.131 - 1TET C9 10 1.064 2.080 2.099 - 1TET O2 11 1.010 1.983 2.181 - 1TET C10 12 0.893 2.020 2.257 - 1TET C11 13 0.996 2.153 2.004 - 1TET C12 14 1.063 2.251 1.934 - 1TET C13 15 1.400 2.257 2.088 - 1TET C14 16 1.427 2.395 2.119 - 1TET C15 17 1.555 2.432 2.172 - 1TET C16 18 1.656 2.343 2.181 - 1TET C17 19 1.636 2.206 2.154 - 1TET C18 20 1.506 2.164 2.112 - 1TET C19 21 1.746 2.109 2.187 - 1TET N1 22 1.851 2.143 2.093 - 1TET C20 23 1.714 1.957 2.172 - 1TET C21 24 1.218 2.498 1.822 - 1TET C22 25 1.283 2.576 1.723 - 1TET H1 26 1.549 2.386 1.664 - 1TET H2 27 1.441 2.235 1.817 - 1TET H3 28 1.250 2.072 2.216 - 1TET H4 29 0.823 1.935 2.256 - 1TET H5 30 0.846 2.111 2.221 - 1TET H6 31 0.920 2.036 2.360 - 1TET H7 32 0.893 2.132 1.977 - 1TET H8 33 1.012 2.314 1.861 - 1TET H9 34 1.349 2.468 2.105 - 1TET H10 35 1.582 2.536 2.189 - 1TET H11 36 1.750 2.385 2.213 - 1TET H12 37 1.482 2.060 2.091 - 1TET H13 38 1.780 2.118 2.291 - 1TET H14 39 1.814 2.156 1.999 - 1TET H15 40 1.636 1.936 2.245 - 1TET H16 41 1.802 1.894 2.191 - 1TET H17 42 1.676 1.937 2.072 - 1TET H18 43 1.119 2.525 1.857 - 1TET H19 44 1.235 2.665 1.685 - 2TET C23 45 1.982 2.097 2.097 - 2TET O3 46 2.037 2.043 2.194 - 2TET C24 47 2.056 2.089 1.971 - 2TET C25 48 2.045 2.187 1.877 - 2TET C26 49 2.094 2.168 1.751 - 2TET C27 50 2.163 2.050 1.714 - 2TET C28 51 2.228 2.040 1.586 - 2TET C29 52 2.365 2.005 1.564 - 2TET C30 53 2.407 1.987 1.429 - 2TET C31 54 2.322 1.994 1.321 - 2TET O4 55 2.376 1.964 1.196 - 2TET C32 56 2.277 1.974 1.085 - 2TET C33 57 2.187 2.029 1.343 - 2TET C34 58 2.143 2.049 1.473 - 2TET C35 59 2.463 1.994 1.677 - 2TET C36 60 2.557 1.886 1.669 - 2TET C37 61 2.666 1.882 1.760 - 2TET C38 62 2.662 1.968 1.870 - 2TET C39 63 2.563 2.061 1.888 - 2TET C40 64 2.466 2.076 1.788 - 2TET C41 65 2.581 2.180 1.990 - 2TET N2 66 2.458 2.242 2.033 - 2TET C42 67 2.665 2.279 1.926 - 2TET C43 68 2.173 1.950 1.813 - 2TET C44 69 2.131 1.973 1.940 - 2TET H20 70 1.997 2.281 1.901 - 2TET H21 71 2.097 2.258 1.690 - 2TET H22 72 2.506 1.954 1.400 - 2TET H23 73 2.220 1.881 1.094 - 2TET H24 74 2.337 1.973 0.994 - 2TET H25 75 2.211 2.062 1.083 - 2TET H26 76 2.112 2.030 1.266 - 2TET H27 77 2.035 2.059 1.477 - 2TET H28 78 2.551 1.811 1.591 - 2TET H29 79 2.750 1.815 1.747 - 2TET H30 80 2.740 1.982 1.944 - 2TET H31 81 2.401 2.161 1.796 - 2TET H32 82 2.636 2.132 2.072 - 2TET H33 83 2.389 2.276 1.967 - 2TET H34 84 2.753 2.232 1.882 - 2TET H35 85 2.696 2.352 2.002 - 2TET H36 86 2.613 2.337 1.849 - 2TET H37 87 2.229 1.859 1.796 - 2TET H38 88 2.138 1.895 2.016 - 3TET C45 89 2.442 2.287 2.164 - 3TET O5 90 2.534 2.276 2.246 - 3TET C46 91 2.314 2.347 2.202 - 3TET C47 92 2.211 2.382 2.109 - 3TET C48 93 2.089 2.432 2.147 - 3TET C49 94 2.077 2.478 2.278 - 3TET C50 95 1.948 2.541 2.310 - 3TET C51 96 1.863 2.516 2.417 - 3TET C52 97 1.741 2.593 2.437 - 3TET C53 98 1.708 2.701 2.347 - 3TET O6 99 1.580 2.764 2.365 - 3TET C54 100 1.531 2.845 2.250 - 3TET C55 101 1.806 2.739 2.252 - 3TET C56 102 1.920 2.656 2.234 - 3TET C57 103 1.895 2.405 2.514 - 3TET C58 104 1.876 2.438 2.652 - 3TET C59 105 1.885 2.348 2.755 - 3TET C60 106 1.914 2.217 2.727 - 3TET C61 107 1.943 2.177 2.592 - 3TET C62 108 1.929 2.268 2.484 - 3TET C63 109 1.989 2.028 2.570 - 3TET N3 110 2.108 2.024 2.485 - 3TET C64 111 1.884 1.940 2.499 - 3TET C65 112 2.171 2.446 2.374 - 3TET C66 113 2.292 2.381 2.336 - 3TET H39 114 2.217 2.379 2.002 - 3TET H40 115 2.019 2.458 2.068 - 3TET H41 116 1.672 2.577 2.519 - 3TET H42 117 1.440 2.901 2.275 - 3TET H43 118 1.512 2.777 2.168 - 3TET H44 119 1.609 2.917 2.223 - 3TET H45 120 1.789 2.822 2.182 - 3TET H46 121 1.982 2.682 2.148 - 3TET H47 122 1.845 2.539 2.678 - 3TET H48 123 1.864 2.386 2.854 - 3TET H49 124 1.921 2.139 2.802 - 3TET H50 125 1.946 2.242 2.379 - 3TET H51 126 2.004 1.989 2.671 - 3TET H52 127 2.095 2.015 2.384 - 3TET H53 128 1.890 1.836 2.535 - 3TET H54 129 1.908 1.943 2.391 - 3TET H55 130 1.780 1.972 2.509 - 3TET H56 131 2.145 2.462 2.477 - 3TET H57 132 2.364 2.364 2.414 - 4TET C67 133 2.235 1.982 2.528 - 4TET O7 134 2.247 1.969 2.646 - 4TET C68 135 2.339 1.936 2.433 - 4TET C69 136 2.333 1.985 2.300 - 4TET C70 137 2.425 1.934 2.204 - 4TET C71 138 2.522 1.839 2.242 - 4TET C72 139 2.605 1.774 2.138 - 4TET C73 140 2.745 1.745 2.155 - 4TET C74 141 2.806 1.662 2.065 - 4TET C75 142 2.737 1.597 1.959 - 4TET O8 143 2.798 1.527 1.860 - 4TET C76 144 2.757 1.398 1.818 - 4TET C77 145 2.598 1.613 1.953 - 4TET C78 146 2.537 1.706 2.034 - 4TET C79 147 2.828 1.813 2.257 - 4TET C80 148 2.927 1.748 2.334 - 4TET C81 149 3.003 1.816 2.426 - 4TET C82 150 2.974 1.951 2.459 - 4TET C83 151 2.881 2.022 2.381 - 4TET C84 152 2.810 1.954 2.277 - 4TET C85 153 2.866 2.172 2.402 - 4TET N4 154 2.729 2.207 2.441 - 4TET C86 155 2.903 2.253 2.274 - 4TET C87 156 2.519 1.790 2.374 - 4TET C88 157 2.440 1.846 2.468 - 4TET H58 158 2.251 2.050 2.269 - 4TET H59 159 2.422 1.974 2.102 - 4TET H60 160 2.915 1.663 2.069 - 4TET H61 161 2.735 1.336 1.904 - 4TET H62 162 2.840 1.350 1.763 - 4TET H63 163 2.675 1.399 1.746 - 4TET H64 164 2.535 1.578 1.872 - 4TET H65 165 2.431 1.723 2.014 - 4TET H66 166 2.954 1.643 2.318 - 4TET H67 167 3.087 1.769 2.475 - 4TET H68 168 3.033 2.012 2.525 - 4TET H69 169 2.739 1.998 2.208 - 4TET H70 170 2.932 2.212 2.479 - 4TET H71 171 2.657 2.193 2.370 - 4TET H72 172 3.010 2.250 2.255 - 4TET H73 173 2.879 2.360 2.283 - 4TET H74 174 2.849 2.207 2.191 - 4TET H75 175 2.592 1.715 2.402 - 4TET H76 176 2.449 1.808 2.569 - 5CAP C89 177 1.461 2.831 1.434 - 5CAP O9 178 1.408 2.753 1.545 - 5CAP H77 179 1.463 2.762 1.350 - 5CAP H78 180 1.568 2.852 1.446 - 5CAP H79 181 1.411 2.927 1.419 - 6CAP C90 182 2.589 2.412 2.784 - 6CAP C91 183 2.503 2.300 2.715 - 6CAP C92 184 2.367 2.373 2.677 - 6CAP C93 185 2.484 2.178 2.810 - 6CAP O10 186 2.558 2.269 2.586 - 6CAP C94 187 2.683 2.215 2.574 - 6CAP O11 188 2.752 2.183 2.672 - 6CAP H80 189 2.551 2.436 2.884 - 6CAP H81 190 2.594 2.502 2.722 - 6CAP H82 191 2.694 2.382 2.797 - 6CAP H83 192 2.304 2.300 2.624 - 6CAP H84 193 2.381 2.462 2.616 - 6CAP H85 194 2.315 2.413 2.765 - 6CAP H86 195 2.405 2.207 2.880 - 6CAP H87 196 2.451 2.094 2.748 - 6CAP H88 197 2.571 2.149 2.868 - 4.35255 4.35255 4.35255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144000.0 - 197 - 1TET C1 1 1.974 2.494 1.870 - 1TET O1 2 2.057 2.428 1.805 - 1TET C2 3 1.834 2.448 1.880 - 1TET C3 4 1.792 2.331 1.809 - 1TET C4 5 1.657 2.293 1.806 - 1TET C5 6 1.567 2.368 1.883 - 1TET C6 7 1.432 2.326 1.881 - 1TET C7 8 1.353 2.307 1.999 - 1TET C8 9 1.215 2.309 1.993 - 1TET C9 10 1.147 2.330 1.867 - 1TET O2 11 1.008 2.350 1.862 - 1TET C10 12 0.961 2.442 1.763 - 1TET C11 13 1.221 2.340 1.755 - 1TET C12 14 1.361 2.333 1.760 - 1TET C13 15 1.426 2.288 2.126 - 1TET C14 16 1.404 2.373 2.237 - 1TET C15 17 1.469 2.352 2.357 - 1TET C16 18 1.558 2.247 2.364 - 1TET C17 19 1.588 2.167 2.258 - 1TET C18 20 1.518 2.181 2.143 - 1TET C19 21 1.702 2.057 2.262 - 1TET N1 22 1.778 2.058 2.135 - 1TET C20 23 1.645 1.916 2.290 - 1TET C21 24 1.607 2.482 1.954 - 1TET C22 25 1.737 2.523 1.953 - 1TET H1 26 1.852 2.278 1.735 - 1TET H2 27 1.620 2.210 1.748 - 1TET H3 28 1.156 2.316 2.084 - 1TET H4 29 0.851 2.448 1.770 - 1TET H5 30 0.983 2.411 1.660 - 1TET H6 31 1.004 2.543 1.767 - 1TET H7 32 1.176 2.351 1.657 - 1TET H8 33 1.412 2.354 1.667 - 1TET H9 34 1.336 2.453 2.208 - 1TET H10 35 1.450 2.420 2.440 - 1TET H11 36 1.617 2.236 2.454 - 1TET H12 37 1.529 2.118 2.055 - 1TET H13 38 1.773 2.086 2.341 - 1TET H14 39 1.729 2.083 2.049 - 1TET H15 40 1.728 1.845 2.290 - 1TET H16 41 1.575 1.881 2.214 - 1TET H17 42 1.588 1.916 2.384 - 1TET H18 43 1.529 2.525 2.017 - 1TET H19 44 1.759 2.615 2.005 - 2TET C23 45 1.898 1.993 2.115 - 2TET O3 46 1.956 1.945 2.212 - 2TET C24 47 1.950 1.978 1.977 - 2TET C25 48 1.882 2.026 1.862 - 2TET C26 49 1.936 2.016 1.730 - 2TET C27 50 2.060 1.955 1.712 - 2TET C28 51 2.124 1.937 1.569 - 2TET C29 52 2.265 1.947 1.552 - 2TET C30 53 2.313 1.916 1.422 - 2TET C31 54 2.232 1.889 1.312 - 2TET O4 55 2.299 1.869 1.192 - 2TET C32 56 2.221 1.824 1.076 - 2TET C33 57 2.095 1.868 1.333 - 2TET C34 58 2.044 1.892 1.464 - 2TET C35 59 2.362 1.994 1.648 - 2TET C36 60 2.489 1.928 1.655 - 2TET C37 61 2.588 1.982 1.734 - 2TET C38 62 2.570 2.093 1.813 - 2TET C39 63 2.444 2.163 1.803 - 2TET C40 64 2.342 2.114 1.718 - 2TET C41 65 2.423 2.295 1.866 - 2TET N2 66 2.308 2.291 1.959 - 2TET C42 67 2.400 2.405 1.771 - 2TET C43 68 2.129 1.905 1.823 - 2TET C44 69 2.073 1.916 1.954 - 2TET H20 70 1.787 2.074 1.880 - 2TET H21 71 1.880 2.052 1.645 - 2TET H22 72 2.417 1.930 1.397 - 2TET H23 73 2.132 1.883 1.053 - 2TET H24 74 2.185 1.721 1.091 - 2TET H25 75 2.279 1.831 0.984 - 2TET H26 76 2.028 1.836 1.253 - 2TET H27 77 1.940 1.864 1.478 - 2TET H28 78 2.500 1.837 1.596 - 2TET H29 79 2.689 1.942 1.729 - 2TET H30 80 2.649 2.144 1.868 - 2TET H31 81 2.244 2.161 1.718 - 2TET H32 82 2.516 2.314 1.922 - 2TET H33 83 2.214 2.310 1.924 - 2TET H34 84 2.379 2.503 1.815 - 2TET H35 85 2.324 2.383 1.695 - 2TET H36 86 2.496 2.422 1.722 - 2TET H37 87 2.208 1.832 1.803 - 2TET H38 88 2.121 1.865 2.037 - 3TET C45 89 2.322 2.299 2.100 - 3TET O5 90 2.433 2.294 2.144 - 3TET C46 91 2.201 2.330 2.183 - 3TET C47 92 2.071 2.290 2.155 - 3TET C48 93 1.960 2.329 2.235 - 3TET C49 94 1.981 2.414 2.347 - 3TET C50 95 1.869 2.474 2.420 - 3TET C51 96 1.831 2.441 2.554 - 3TET C52 97 1.725 2.509 2.606 - 3TET C53 98 1.637 2.592 2.533 - 3TET O6 99 1.528 2.642 2.597 - 3TET C54 100 1.415 2.702 2.519 - 3TET C55 101 1.668 2.614 2.403 - 3TET C56 102 1.784 2.555 2.346 - 3TET C57 103 1.898 2.337 2.638 - 3TET C58 104 1.927 2.356 2.776 - 3TET C59 105 1.978 2.255 2.857 - 3TET C60 106 2.008 2.129 2.807 - 3TET C61 107 1.977 2.106 2.672 - 3TET C62 108 1.922 2.208 2.593 - 3TET C63 109 2.004 1.962 2.617 - 3TET N3 110 2.102 1.959 2.508 - 3TET C64 111 1.876 1.898 2.563 - 3TET C65 112 2.112 2.443 2.379 - 3TET C66 113 2.221 2.410 2.298 - 3TET H39 114 2.055 2.224 2.070 - 3TET H40 115 1.858 2.300 2.213 - 3TET H41 116 1.706 2.492 2.712 - 3TET H42 117 1.328 2.680 2.582 - 3TET H43 118 1.403 2.652 2.422 - 3TET H44 119 1.411 2.811 2.511 - 3TET H45 120 1.604 2.677 2.343 - 3TET H46 121 1.822 2.578 2.246 - 3TET H47 122 1.928 2.458 2.814 - 3TET H48 123 1.998 2.278 2.961 - 3TET H49 124 2.034 2.045 2.871 - 3TET H50 125 1.904 2.192 2.486 - 3TET H51 126 2.039 1.906 2.703 - 3TET H52 127 2.070 1.987 2.415 - 3TET H53 128 1.847 1.944 2.468 - 3TET H54 129 1.795 1.907 2.635 - 3TET H55 130 1.897 1.792 2.543 - 3TET H56 131 2.131 2.485 2.478 - 3TET H57 132 2.320 2.435 2.331 - 4TET C67 133 2.237 1.932 2.520 - 4TET O7 134 2.292 1.916 2.629 - 4TET C68 135 2.326 1.904 2.410 - 4TET C69 136 2.290 1.931 2.274 - 4TET C70 137 2.385 1.902 2.173 - 4TET C71 138 2.507 1.838 2.202 - 4TET C72 139 2.597 1.790 2.091 - 4TET C73 140 2.736 1.814 2.085 - 4TET C74 141 2.808 1.758 1.981 - 4TET C75 142 2.747 1.689 1.874 - 4TET O8 143 2.828 1.644 1.772 - 4TET C76 144 2.771 1.541 1.692 - 4TET C77 145 2.604 1.686 1.874 - 4TET C78 146 2.528 1.731 1.984 - 4TET C79 147 2.803 1.908 2.178 - 4TET C80 148 2.932 1.882 2.230 - 4TET C81 149 3.011 1.977 2.303 - 4TET C82 150 2.962 2.103 2.326 - 4TET C83 151 2.838 2.141 2.273 - 4TET C84 152 2.754 2.041 2.204 - 4TET C85 153 2.790 2.282 2.280 - 4TET N4 154 2.657 2.284 2.336 - 4TET C86 155 2.791 2.345 2.143 - 4TET C87 156 2.539 1.817 2.333 - 4TET C88 157 2.452 1.840 2.436 - 4TET H58 158 2.191 1.974 2.262 - 4TET H59 159 2.361 1.922 2.069 - 4TET H60 160 2.915 1.776 1.982 - 4TET H61 161 2.677 1.579 1.651 - 4TET H62 162 2.734 1.456 1.752 - 4TET H63 163 2.841 1.506 1.615 - 4TET H64 164 2.545 1.661 1.786 - 4TET H65 165 2.421 1.713 1.978 - 4TET H66 166 2.980 1.789 2.202 - 4TET H67 167 3.107 1.943 2.339 - 4TET H68 168 3.014 2.169 2.395 - 4TET H69 169 2.659 2.075 2.166 - 4TET H70 170 2.854 2.343 2.345 - 4TET H71 171 2.588 2.225 2.289 - 4TET H72 172 2.697 2.322 2.093 - 4TET H73 173 2.872 2.307 2.081 - 4TET H74 174 2.792 2.454 2.152 - 4TET H75 175 2.633 1.772 2.363 - 4TET H76 176 2.485 1.826 2.538 - 5CAP C89 177 2.134 2.651 1.965 - 5CAP O9 178 2.001 2.611 1.940 - 5CAP H77 179 2.186 2.575 2.025 - 5CAP H78 180 2.145 2.744 2.020 - 5CAP H79 181 2.190 2.665 1.871 - 6CAP C90 182 2.333 2.263 2.673 - 6CAP C91 183 2.464 2.329 2.636 - 6CAP C92 184 2.560 2.308 2.751 - 6CAP C93 185 2.431 2.480 2.627 - 6CAP O10 186 2.499 2.280 2.508 - 6CAP C94 187 2.623 2.321 2.462 - 6CAP O11 188 2.700 2.404 2.517 - 6CAP H80 189 2.356 2.158 2.687 - 6CAP H81 190 2.261 2.282 2.592 - 6CAP H82 191 2.291 2.304 2.765 - 6CAP H83 192 2.643 2.379 2.758 - 6CAP H84 193 2.600 2.207 2.740 - 6CAP H85 194 2.514 2.302 2.851 - 6CAP H86 195 2.522 2.538 2.608 - 6CAP H87 196 2.359 2.505 2.548 - 6CAP H88 197 2.386 2.514 2.721 - 4.35244 4.35244 4.35244 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156000.0 - 197 - 1TET C1 1 1.258 2.005 1.418 - 1TET O1 2 1.144 1.986 1.383 - 1TET C2 3 1.326 1.917 1.514 - 1TET C3 4 1.438 1.961 1.593 - 1TET C4 5 1.504 1.890 1.690 - 1TET C5 6 1.465 1.760 1.711 - 1TET C6 7 1.537 1.677 1.809 - 1TET C7 8 1.573 1.727 1.937 - 1TET C8 9 1.641 1.643 2.027 - 1TET C9 10 1.668 1.509 1.999 - 1TET O2 11 1.738 1.437 2.096 - 1TET C10 12 1.851 1.360 2.060 - 1TET C11 13 1.623 1.458 1.875 - 1TET C12 14 1.562 1.542 1.784 - 1TET C13 15 1.538 1.858 1.991 - 1TET C14 16 1.404 1.906 1.989 - 1TET C15 17 1.367 2.029 2.039 - 1TET C16 18 1.465 2.112 2.089 - 1TET C17 19 1.595 2.063 2.107 - 1TET C18 20 1.633 1.938 2.052 - 1TET C19 21 1.694 2.148 2.178 - 1TET N1 22 1.802 2.174 2.086 - 1TET C20 23 1.746 2.078 2.297 - 1TET C21 24 1.355 1.709 1.641 - 1TET C22 25 1.285 1.785 1.539 - 1TET H1 26 1.470 2.064 1.581 - 1TET H2 27 1.587 1.928 1.749 - 1TET H3 28 1.656 1.671 2.130 - 1TET H4 29 1.889 1.304 2.146 - 1TET H5 30 1.928 1.425 2.019 - 1TET H6 31 1.838 1.287 1.980 - 1TET H7 32 1.636 1.358 1.834 - 1TET H8 33 1.527 1.494 1.693 - 1TET H9 34 1.323 1.840 1.958 - 1TET H10 35 1.262 2.056 2.031 - 1TET H11 36 1.444 2.215 2.119 - 1TET H12 37 1.738 1.912 2.061 - 1TET H13 38 1.646 2.244 2.196 - 1TET H14 39 1.798 2.130 1.994 - 1TET H15 40 1.812 2.147 2.353 - 1TET H16 41 1.803 1.986 2.278 - 1TET H17 42 1.666 2.051 2.367 - 1TET H18 43 1.317 1.610 1.659 - 1TET H19 44 1.197 1.749 1.488 - 2TET C23 45 1.896 2.270 2.107 - 2TET O3 46 1.893 2.341 2.204 - 2TET C24 47 1.987 2.311 2.000 - 2TET C25 48 2.021 2.442 1.980 - 2TET C26 49 2.095 2.479 1.865 - 2TET C27 50 2.123 2.389 1.760 - 2TET C28 51 2.199 2.427 1.637 - 2TET C29 52 2.300 2.336 1.586 - 2TET C30 53 2.361 2.370 1.462 - 2TET C31 54 2.329 2.495 1.399 - 2TET O4 55 2.405 2.520 1.286 - 2TET C32 56 2.382 2.646 1.221 - 2TET C33 57 2.227 2.577 1.449 - 2TET C34 58 2.165 2.546 1.569 - 2TET C35 59 2.355 2.222 1.657 - 2TET C36 60 2.370 2.093 1.607 - 2TET C37 61 2.437 1.995 1.679 - 2TET C38 62 2.481 2.020 1.808 - 2TET C39 63 2.475 2.148 1.866 - 2TET C40 64 2.410 2.246 1.782 - 2TET C41 65 2.526 2.180 2.007 - 2TET N2 66 2.458 2.295 2.077 - 2TET C42 67 2.675 2.202 2.005 - 2TET C43 68 2.086 2.256 1.781 - 2TET C44 69 2.019 2.218 1.899 - 2TET H20 70 1.994 2.509 2.061 - 2TET H21 71 2.134 2.580 1.854 - 2TET H22 72 2.441 2.312 1.418 - 2TET H23 73 2.451 2.651 1.136 - 2TET H24 74 2.413 2.730 1.284 - 2TET H25 75 2.278 2.655 1.191 - 2TET H26 76 2.187 2.667 1.405 - 2TET H27 77 2.084 2.611 1.602 - 2TET H28 78 2.328 2.073 1.509 - 2TET H29 79 2.462 1.897 1.638 - 2TET H30 80 2.526 1.939 1.867 - 2TET H31 81 2.418 2.349 1.811 - 2TET H32 82 2.514 2.091 2.069 - 2TET H33 83 2.390 2.344 2.018 - 2TET H34 84 2.702 2.281 1.934 - 2TET H35 85 2.728 2.109 1.979 - 2TET H36 86 2.710 2.233 2.103 - 2TET H37 87 2.103 2.180 1.704 - 2TET H38 88 1.987 2.115 1.912 - 3TET C45 89 2.449 2.324 2.213 - 3TET O5 90 2.507 2.246 2.290 - 3TET C46 91 2.373 2.442 2.257 - 3TET C47 92 2.281 2.507 2.169 - 3TET C48 93 2.206 2.618 2.208 - 3TET C49 94 2.219 2.675 2.337 - 3TET C50 95 2.146 2.795 2.370 - 3TET C51 96 2.073 2.804 2.494 - 3TET C52 97 2.006 2.927 2.522 - 3TET C53 98 2.022 3.042 2.445 - 3TET O6 99 1.963 3.161 2.468 - 3TET C54 100 1.879 3.180 2.588 - 3TET C55 101 2.088 3.032 2.326 - 3TET C56 102 2.154 2.911 2.287 - 3TET C57 103 2.058 2.689 2.588 - 3TET C58 104 2.106 2.702 2.723 - 3TET C59 105 2.090 2.602 2.816 - 3TET C60 106 2.031 2.484 2.772 - 3TET C61 107 1.990 2.465 2.643 - 3TET C62 108 2.006 2.563 2.552 - 3TET C63 109 1.927 2.330 2.599 - 3TET N3 110 2.001 2.269 2.490 - 3TET C64 111 1.792 2.372 2.544 - 3TET C65 112 2.303 2.601 2.427 - 3TET C66 113 2.379 2.488 2.389 - 3TET H39 114 2.270 2.472 2.066 - 3TET H40 115 2.134 2.661 2.140 - 3TET H41 116 1.947 2.943 2.611 - 3TET H42 117 1.783 3.128 2.585 - 3TET H43 118 1.849 3.283 2.602 - 3TET H44 119 1.933 3.144 2.677 - 3TET H45 120 2.102 3.120 2.262 - 3TET H46 121 2.212 2.896 2.196 - 3TET H47 122 2.159 2.794 2.744 - 3TET H48 123 2.128 2.611 2.918 - 3TET H49 124 2.019 2.407 2.848 - 3TET H50 125 1.975 2.544 2.450 - 3TET H51 126 1.908 2.265 2.685 - 3TET H52 127 1.995 2.304 2.395 - 3TET H53 128 1.808 2.425 2.450 - 3TET H54 129 1.734 2.424 2.620 - 3TET H55 130 1.737 2.281 2.516 - 3TET H56 131 2.319 2.624 2.532 - 3TET H57 132 2.442 2.438 2.462 - 4TET C67 133 2.067 2.150 2.510 - 4TET O7 134 2.068 2.103 2.622 - 4TET C68 135 2.136 2.071 2.404 - 4TET C69 136 2.159 2.127 2.275 - 4TET C70 137 2.225 2.054 2.173 - 4TET C71 138 2.277 1.924 2.196 - 4TET C72 139 2.337 1.837 2.090 - 4TET C73 140 2.455 1.758 2.112 - 4TET C74 141 2.502 1.685 2.000 - 4TET C75 142 2.425 1.671 1.882 - 4TET O8 143 2.479 1.596 1.783 - 4TET C76 144 2.401 1.566 1.666 - 4TET C77 145 2.313 1.746 1.865 - 4TET C78 146 2.259 1.823 1.972 - 4TET C79 147 2.539 1.754 2.232 - 4TET C80 148 2.566 1.627 2.288 - 4TET C81 149 2.658 1.623 2.398 - 4TET C82 150 2.710 1.738 2.455 - 4TET C83 151 2.678 1.865 2.400 - 4TET C84 152 2.584 1.871 2.293 - 4TET C85 153 2.740 1.997 2.448 - 4TET N4 154 2.636 2.087 2.501 - 4TET C86 155 2.821 2.080 2.343 - 4TET C87 156 2.264 1.872 2.328 - 4TET C88 157 2.191 1.941 2.430 - 4TET H58 158 2.119 2.225 2.254 - 4TET H59 159 2.230 2.095 2.072 - 4TET H60 160 2.590 1.621 1.999 - 4TET H61 161 2.378 1.656 1.607 - 4TET H62 162 2.313 1.513 1.701 - 4TET H63 163 2.457 1.501 1.599 - 4TET H64 164 2.251 1.748 1.777 - 4TET H65 165 2.163 1.874 1.965 - 4TET H66 166 2.530 1.536 2.241 - 4TET H67 167 2.689 1.526 2.439 - 4TET H68 168 2.772 1.719 2.541 - 4TET H69 169 2.551 1.967 2.253 - 4TET H70 170 2.809 1.976 2.531 - 4TET H71 171 2.590 2.149 2.435 - 4TET H72 172 2.856 2.165 2.401 - 4TET H73 173 2.756 2.113 2.263 - 4TET H74 174 2.901 2.017 2.301 - 4TET H75 175 2.307 1.775 2.350 - 4TET H76 176 2.181 1.898 2.528 - 5CAP C89 177 1.268 2.185 1.266 - 5CAP O9 178 1.336 2.104 1.364 - 5CAP H77 179 1.240 2.124 1.179 - 5CAP H78 180 1.335 2.260 1.223 - 5CAP H79 181 1.189 2.246 1.313 - 6CAP C90 182 2.373 2.106 2.831 - 6CAP C91 183 2.459 2.228 2.781 - 6CAP C92 184 2.557 2.281 2.884 - 6CAP C93 185 2.357 2.349 2.753 - 6CAP O10 186 2.520 2.208 2.650 - 6CAP C94 187 2.604 2.105 2.632 - 6CAP O11 188 2.657 2.029 2.718 - 6CAP H80 189 2.297 2.135 2.904 - 6CAP H81 190 2.428 2.025 2.881 - 6CAP H82 191 2.318 2.068 2.745 - 6CAP H83 192 2.509 2.315 2.976 - 6CAP H84 193 2.609 2.364 2.837 - 6CAP H85 194 2.642 2.215 2.906 - 6CAP H86 195 2.332 2.397 2.848 - 6CAP H87 196 2.407 2.421 2.689 - 6CAP H88 197 2.268 2.310 2.704 - 4.35939 4.35939 4.35939 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174000.0 - 197 - 1TET C1 1 1.950 2.522 1.840 - 1TET O1 2 2.026 2.454 1.775 - 1TET C2 3 1.808 2.473 1.848 - 1TET C3 4 1.762 2.365 1.769 - 1TET C4 5 1.623 2.325 1.785 - 1TET C5 6 1.537 2.393 1.869 - 1TET C6 7 1.393 2.348 1.867 - 1TET C7 8 1.329 2.315 1.991 - 1TET C8 9 1.202 2.257 1.986 - 1TET C9 10 1.137 2.239 1.861 - 1TET O2 11 1.023 2.165 1.869 - 1TET C10 12 0.967 2.127 1.744 - 1TET C11 13 1.195 2.286 1.740 - 1TET C12 14 1.323 2.345 1.747 - 1TET C13 15 1.401 2.309 2.117 - 1TET C14 16 1.363 2.391 2.222 - 1TET C15 17 1.437 2.376 2.338 - 1TET C16 18 1.535 2.286 2.354 - 1TET C17 19 1.573 2.202 2.253 - 1TET C18 20 1.508 2.218 2.128 - 1TET C19 21 1.686 2.100 2.268 - 1TET N1 22 1.773 2.096 2.150 - 1TET C20 23 1.636 1.953 2.304 - 1TET C21 24 1.582 2.500 1.946 - 1TET C22 25 1.723 2.537 1.936 - 1TET H1 26 1.824 2.319 1.693 - 1TET H2 27 1.582 2.259 1.710 - 1TET H3 28 1.152 2.229 2.079 - 1TET H4 29 1.051 2.086 1.686 - 1TET H5 30 0.930 2.217 1.694 - 1TET H6 31 0.882 2.058 1.745 - 1TET H7 32 1.152 2.284 1.641 - 1TET H8 33 1.375 2.377 1.657 - 1TET H9 34 1.270 2.444 2.211 - 1TET H10 35 1.410 2.431 2.428 - 1TET H11 36 1.584 2.284 2.451 - 1TET H12 37 1.534 2.153 2.046 - 1TET H13 38 1.748 2.136 2.351 - 1TET H14 39 1.733 2.142 2.068 - 1TET H15 40 1.566 1.927 2.222 - 1TET H16 41 1.575 1.950 2.395 - 1TET H17 42 1.720 1.885 2.319 - 1TET H18 43 1.523 2.553 2.019 - 1TET H19 44 1.760 2.619 1.996 - 2TET C23 45 1.908 2.069 2.157 - 2TET O3 46 1.965 2.055 2.262 - 2TET C24 47 1.973 2.029 2.023 - 2TET C25 48 1.908 2.059 1.899 - 2TET C26 49 1.968 2.036 1.777 - 2TET C27 50 2.096 1.971 1.766 - 2TET C28 51 2.148 1.938 1.634 - 2TET C29 52 2.281 1.963 1.591 - 2TET C30 53 2.316 1.924 1.463 - 2TET C31 54 2.230 1.858 1.376 - 2TET O4 55 2.257 1.809 1.247 - 2TET C32 56 2.397 1.804 1.204 - 2TET C33 57 2.091 1.843 1.418 - 2TET C34 58 2.057 1.877 1.547 - 2TET C35 59 2.385 2.024 1.678 - 2TET C36 60 2.515 1.964 1.681 - 2TET C37 61 2.612 2.027 1.757 - 2TET C38 62 2.592 2.148 1.827 - 2TET C39 63 2.467 2.214 1.810 - 2TET C40 64 2.365 2.149 1.741 - 2TET C41 65 2.448 2.348 1.875 - 2TET N2 66 2.331 2.336 1.959 - 2TET C42 67 2.439 2.466 1.777 - 2TET C43 68 2.156 1.934 1.885 - 2TET C44 69 2.099 1.971 2.009 - 2TET H20 70 1.808 2.100 1.893 - 2TET H21 71 1.910 2.072 1.693 - 2TET H22 72 2.421 1.936 1.434 - 2TET H23 73 2.445 1.760 1.291 - 2TET H24 74 2.434 1.901 1.172 - 2TET H25 75 2.416 1.728 1.127 - 2TET H26 76 2.018 1.804 1.348 - 2TET H27 77 1.960 1.848 1.588 - 2TET H28 78 2.525 1.865 1.638 - 2TET H29 79 2.709 1.980 1.772 - 2TET H30 80 2.663 2.197 1.893 - 2TET H31 81 2.267 2.194 1.736 - 2TET H32 82 2.531 2.379 1.939 - 2TET H33 83 2.240 2.365 1.924 - 2TET H34 84 2.383 2.430 1.690 - 2TET H35 85 2.533 2.495 1.730 - 2TET H36 86 2.394 2.553 1.824 - 2TET H37 87 2.253 1.886 1.874 - 2TET H38 88 2.148 1.943 2.101 - 3TET C45 89 2.333 2.328 2.102 - 3TET O5 90 2.438 2.308 2.155 - 3TET C46 91 2.209 2.359 2.180 - 3TET C47 92 2.084 2.370 2.114 - 3TET C48 93 1.970 2.408 2.193 - 3TET C49 94 1.983 2.434 2.330 - 3TET C50 95 1.870 2.489 2.407 - 3TET C51 96 1.840 2.456 2.543 - 3TET C52 97 1.728 2.515 2.605 - 3TET C53 98 1.646 2.603 2.536 - 3TET O6 99 1.541 2.650 2.611 - 3TET C54 100 1.468 2.764 2.556 - 3TET C55 101 1.683 2.652 2.412 - 3TET C56 102 1.791 2.589 2.345 - 3TET C57 103 1.911 2.360 2.624 - 3TET C58 104 1.954 2.397 2.753 - 3TET C59 105 2.017 2.303 2.839 - 3TET C60 106 2.026 2.168 2.797 - 3TET C61 107 1.983 2.136 2.672 - 3TET C62 108 1.931 2.228 2.578 - 3TET C63 109 2.001 1.993 2.631 - 3TET N3 110 2.109 1.983 2.528 - 3TET C64 111 1.874 1.933 2.581 - 3TET C65 112 2.109 2.414 2.393 - 3TET C66 113 2.220 2.386 2.318 - 3TET H39 114 2.065 2.343 2.011 - 3TET H40 115 1.869 2.414 2.154 - 3TET H41 116 1.705 2.499 2.710 - 3TET H42 117 1.382 2.792 2.618 - 3TET H43 118 1.429 2.735 2.458 - 3TET H44 119 1.534 2.851 2.556 - 3TET H45 120 1.630 2.727 2.353 - 3TET H46 121 1.810 2.630 2.246 - 3TET H47 122 1.942 2.497 2.793 - 3TET H48 123 2.046 2.338 2.938 - 3TET H49 124 2.056 2.089 2.864 - 3TET H50 125 1.905 2.208 2.475 - 3TET H51 126 2.027 1.934 2.720 - 3TET H52 127 2.082 2.016 2.435 - 3TET H53 128 1.838 1.987 2.492 - 3TET H54 129 1.793 1.940 2.655 - 3TET H55 130 1.893 1.829 2.550 - 3TET H56 131 2.120 2.437 2.499 - 3TET H57 132 2.313 2.364 2.370 - 4TET C67 133 2.207 1.882 2.531 - 4TET O7 134 2.221 1.813 2.625 - 4TET C68 135 2.292 1.857 2.411 - 4TET C69 136 2.305 1.959 2.309 - 4TET C70 137 2.384 1.936 2.197 - 4TET C71 138 2.459 1.815 2.174 - 4TET C72 139 2.537 1.794 2.051 - 4TET C73 140 2.677 1.806 2.042 - 4TET C74 141 2.738 1.742 1.925 - 4TET C75 142 2.666 1.678 1.823 - 4TET O8 143 2.736 1.613 1.721 - 4TET C76 144 2.676 1.592 1.588 - 4TET C77 145 2.525 1.670 1.839 - 4TET C78 146 2.461 1.731 1.949 - 4TET C79 147 2.760 1.878 2.135 - 4TET C80 148 2.853 1.812 2.213 - 4TET C81 149 2.925 1.889 2.305 - 4TET C82 150 2.909 2.029 2.313 - 4TET C83 151 2.820 2.098 2.237 - 4TET C84 152 2.747 2.019 2.144 - 4TET C85 153 2.808 2.242 2.258 - 4TET N4 154 2.681 2.260 2.326 - 4TET C86 155 2.815 2.322 2.129 - 4TET C87 156 2.447 1.718 2.275 - 4TET C88 157 2.367 1.737 2.387 - 4TET H58 158 2.258 2.056 2.318 - 4TET H59 159 2.393 2.012 2.120 - 4TET H60 160 2.846 1.745 1.915 - 4TET H61 161 2.611 1.504 1.590 - 4TET H62 162 2.765 1.575 1.528 - 4TET H63 163 2.619 1.678 1.554 - 4TET H64 164 2.458 1.625 1.767 - 4TET H65 165 2.354 1.712 1.963 - 4TET H66 166 2.858 1.704 2.209 - 4TET H67 167 2.993 1.833 2.366 - 4TET H68 168 2.956 2.087 2.392 - 4TET H69 169 2.673 2.058 2.074 - 4TET H70 170 2.890 2.277 2.321 - 4TET H71 171 2.595 2.268 2.270 - 4TET H72 172 2.900 2.286 2.070 - 4TET H73 173 2.824 2.429 2.148 - 4TET H74 174 2.721 2.304 2.076 - 4TET H75 175 2.488 1.622 2.249 - 4TET H76 176 2.358 1.651 2.452 - 5CAP C89 177 2.114 2.684 1.864 - 5CAP O9 178 1.984 2.635 1.902 - 5CAP H77 179 2.161 2.763 1.924 - 5CAP H78 180 2.113 2.721 1.762 - 5CAP H79 181 2.191 2.606 1.881 - 6CAP C90 182 2.560 2.422 2.716 - 6CAP C91 183 2.503 2.302 2.636 - 6CAP C92 184 2.353 2.317 2.645 - 6CAP C93 185 2.538 2.173 2.712 - 6CAP O10 186 2.535 2.304 2.496 - 6CAP C94 187 2.665 2.284 2.461 - 6CAP O11 188 2.766 2.292 2.533 - 6CAP H80 189 2.540 2.413 2.822 - 6CAP H81 190 2.510 2.513 2.680 - 6CAP H82 191 2.667 2.431 2.700 - 6CAP H83 192 2.318 2.412 2.603 - 6CAP H84 193 2.313 2.311 2.747 - 6CAP H85 194 2.304 2.229 2.603 - 6CAP H86 195 2.487 2.179 2.809 - 6CAP H87 196 2.497 2.085 2.663 - 6CAP H88 197 2.646 2.166 2.727 - 4.36703 4.36703 4.36703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216000.0 - 197 - 1TET C1 1 1.955 2.477 1.815 - 1TET O1 2 2.035 2.410 1.752 - 1TET C2 3 1.818 2.446 1.814 - 1TET C3 4 1.759 2.376 1.703 - 1TET C4 5 1.635 2.324 1.717 - 1TET C5 6 1.545 2.363 1.818 - 1TET C6 7 1.396 2.330 1.824 - 1TET C7 8 1.323 2.307 1.952 - 1TET C8 9 1.181 2.297 1.950 - 1TET C9 10 1.115 2.274 1.828 - 1TET O2 11 0.980 2.251 1.808 - 1TET C10 12 0.895 2.268 1.930 - 1TET C11 13 1.187 2.297 1.709 - 1TET C12 14 1.322 2.323 1.702 - 1TET C13 15 1.395 2.303 2.086 - 1TET C14 16 1.367 2.396 2.183 - 1TET C15 17 1.441 2.404 2.297 - 1TET C16 18 1.551 2.311 2.327 - 1TET C17 19 1.572 2.215 2.229 - 1TET C18 20 1.496 2.208 2.109 - 1TET C19 21 1.682 2.120 2.250 - 1TET N1 22 1.766 2.124 2.134 - 1TET C20 23 1.634 1.975 2.269 - 1TET C21 24 1.605 2.444 1.918 - 1TET C22 25 1.738 2.484 1.913 - 1TET H1 26 1.823 2.342 1.622 - 1TET H2 27 1.591 2.264 1.637 - 1TET H3 28 1.126 2.295 2.042 - 1TET H4 29 0.790 2.261 1.899 - 1TET H5 30 0.916 2.366 1.974 - 1TET H6 31 0.912 2.185 1.999 - 1TET H7 32 1.127 2.275 1.621 - 1TET H8 33 1.372 2.342 1.608 - 1TET H9 34 1.302 2.481 2.162 - 1TET H10 35 1.412 2.481 2.368 - 1TET H11 36 1.601 2.303 2.423 - 1TET H12 37 1.511 2.132 2.033 - 1TET H13 38 1.729 2.137 2.347 - 1TET H14 39 1.719 2.148 2.047 - 1TET H15 40 1.723 1.914 2.285 - 1TET H16 41 1.584 1.934 2.181 - 1TET H17 42 1.565 1.975 2.355 - 1TET H18 43 1.552 2.480 2.005 - 1TET H19 44 1.778 2.553 1.988 - 2TET C23 45 1.892 2.074 2.127 - 2TET O3 46 1.958 2.045 2.231 - 2TET C24 47 1.957 2.051 1.995 - 2TET C25 48 1.907 2.105 1.876 - 2TET C26 49 1.951 2.066 1.750 - 2TET C27 50 2.067 1.983 1.737 - 2TET C28 51 2.119 1.947 1.607 - 2TET C29 52 2.255 1.976 1.573 - 2TET C30 53 2.308 1.959 1.441 - 2TET C31 54 2.223 1.904 1.342 - 2TET O4 55 2.274 1.889 1.215 - 2TET C32 56 2.240 1.769 1.146 - 2TET C33 57 2.090 1.878 1.374 - 2TET C34 58 2.039 1.898 1.504 - 2TET C35 59 2.356 2.022 1.660 - 2TET C36 60 2.457 1.925 1.689 - 2TET C37 61 2.564 1.962 1.769 - 2TET C38 62 2.564 2.084 1.831 - 2TET C39 63 2.460 2.181 1.811 - 2TET C40 64 2.352 2.142 1.725 - 2TET C41 65 2.456 2.314 1.882 - 2TET N2 66 2.338 2.308 1.962 - 2TET C42 67 2.447 2.433 1.786 - 2TET C43 68 2.116 1.925 1.855 - 2TET C44 69 2.062 1.955 1.979 - 2TET H20 70 1.827 2.177 1.885 - 2TET H21 71 1.909 2.114 1.663 - 2TET H22 72 2.413 1.979 1.421 - 2TET H23 73 2.305 1.751 1.060 - 2TET H24 74 2.138 1.782 1.107 - 2TET H25 75 2.244 1.690 1.222 - 2TET H26 76 2.023 1.845 1.296 - 2TET H27 77 1.937 1.873 1.536 - 2TET H28 78 2.455 1.829 1.640 - 2TET H29 79 2.645 1.890 1.785 - 2TET H30 80 2.649 2.108 1.894 - 2TET H31 81 2.266 2.205 1.703 - 2TET H32 82 2.547 2.329 1.940 - 2TET H33 83 2.247 2.328 1.920 - 2TET H34 84 2.521 2.416 1.708 - 2TET H35 85 2.465 2.533 1.829 - 2TET H36 86 2.353 2.442 1.730 - 2TET H37 87 2.192 1.847 1.858 - 2TET H38 88 2.105 1.909 2.067 - 3TET C45 89 2.344 2.297 2.103 - 3TET O5 90 2.449 2.275 2.163 - 3TET C46 91 2.221 2.329 2.187 - 3TET C47 92 2.096 2.338 2.124 - 3TET C48 93 1.985 2.387 2.197 - 3TET C49 94 1.995 2.417 2.335 - 3TET C50 95 1.883 2.480 2.406 - 3TET C51 96 1.841 2.438 2.541 - 3TET C52 97 1.728 2.508 2.593 - 3TET C53 98 1.659 2.610 2.524 - 3TET O6 99 1.553 2.666 2.593 - 3TET C54 100 1.469 2.768 2.527 - 3TET C55 101 1.706 2.645 2.394 - 3TET C56 102 1.817 2.582 2.341 - 3TET C57 103 1.905 2.336 2.630 - 3TET C58 104 1.926 2.358 2.771 - 3TET C59 105 1.983 2.258 2.849 - 3TET C60 106 1.996 2.132 2.799 - 3TET C61 107 1.977 2.108 2.663 - 3TET C62 108 1.936 2.213 2.576 - 3TET C63 109 2.003 1.969 2.604 - 3TET N3 110 2.105 1.978 2.501 - 3TET C64 111 1.882 1.896 2.549 - 3TET C65 112 2.124 2.393 2.396 - 3TET C66 113 2.235 2.347 2.324 - 3TET H39 114 2.098 2.313 2.018 - 3TET H40 115 1.889 2.406 2.152 - 3TET H41 116 1.698 2.491 2.696 - 3TET H42 117 1.498 2.869 2.557 - 3TET H43 118 1.367 2.749 2.562 - 3TET H44 119 1.474 2.751 2.419 - 3TET H45 120 1.657 2.718 2.331 - 3TET H46 121 1.837 2.609 2.238 - 3TET H47 122 1.901 2.453 2.818 - 3TET H48 123 2.012 2.281 2.951 - 3TET H49 124 2.023 2.054 2.869 - 3TET H50 125 1.914 2.182 2.475 - 3TET H51 126 2.045 1.906 2.683 - 3TET H52 127 2.068 1.988 2.406 - 3TET H53 128 1.904 1.793 2.516 - 3TET H54 129 1.843 1.948 2.462 - 3TET H55 130 1.796 1.899 2.617 - 3TET H56 131 2.132 2.416 2.501 - 3TET H57 132 2.331 2.349 2.375 - 4TET C67 133 2.237 1.945 2.510 - 4TET O7 134 2.286 1.930 2.625 - 4TET C68 135 2.330 1.927 2.395 - 4TET C69 136 2.297 1.956 2.262 - 4TET C70 137 2.392 1.925 2.161 - 4TET C71 138 2.506 1.854 2.186 - 4TET C72 139 2.585 1.809 2.073 - 4TET C73 140 2.728 1.834 2.071 - 4TET C74 141 2.795 1.762 1.965 - 4TET C75 142 2.735 1.665 1.884 - 4TET O8 143 2.816 1.621 1.785 - 4TET C76 144 2.763 1.553 1.673 - 4TET C77 145 2.599 1.633 1.905 - 4TET C78 146 2.524 1.710 1.995 - 4TET C79 147 2.800 1.923 2.165 - 4TET C80 148 2.927 1.886 2.211 - 4TET C81 149 3.003 1.967 2.290 - 4TET C82 150 2.953 2.096 2.325 - 4TET C83 151 2.829 2.142 2.270 - 4TET C84 152 2.755 2.050 2.193 - 4TET C85 153 2.783 2.281 2.288 - 4TET N4 154 2.660 2.274 2.359 - 4TET C86 155 2.772 2.377 2.170 - 4TET C87 156 2.546 1.823 2.319 - 4TET C88 157 2.456 1.860 2.419 - 4TET H58 158 2.210 2.009 2.224 - 4TET H59 159 2.365 1.944 2.058 - 4TET H60 160 2.903 1.769 1.949 - 4TET H61 161 2.680 1.604 1.626 - 4TET H62 162 2.727 1.458 1.715 - 4TET H63 163 2.838 1.540 1.593 - 4TET H64 164 2.552 1.569 1.832 - 4TET H65 165 2.416 1.700 1.998 - 4TET H66 166 2.975 1.791 2.187 - 4TET H67 167 3.097 1.938 2.338 - 4TET H68 168 3.012 2.161 2.390 - 4TET H69 169 2.661 2.082 2.151 - 4TET H70 170 2.857 2.335 2.348 - 4TET H71 171 2.575 2.255 2.305 - 4TET H72 172 2.742 2.317 2.083 - 4TET H73 173 2.867 2.427 2.148 - 4TET H74 174 2.701 2.459 2.185 - 4TET H75 175 2.631 1.765 2.354 - 4TET H76 176 2.480 1.832 2.521 - 5CAP C89 177 2.128 2.612 1.913 - 5CAP O9 178 1.992 2.576 1.900 - 5CAP H77 179 2.187 2.598 1.822 - 5CAP H78 180 2.166 2.548 1.993 - 5CAP H79 181 2.140 2.715 1.947 - 6CAP C90 182 2.534 2.410 2.731 - 6CAP C91 183 2.484 2.276 2.665 - 6CAP C92 184 2.332 2.278 2.660 - 6CAP C93 185 2.524 2.146 2.729 - 6CAP O10 186 2.520 2.271 2.530 - 6CAP C94 187 2.647 2.271 2.494 - 6CAP O11 188 2.744 2.272 2.566 - 6CAP H80 189 2.477 2.431 2.821 - 6CAP H81 190 2.518 2.497 2.665 - 6CAP H82 191 2.640 2.398 2.751 - 6CAP H83 192 2.299 2.370 2.610 - 6CAP H84 193 2.289 2.285 2.761 - 6CAP H85 194 2.285 2.194 2.609 - 6CAP H86 195 2.460 2.110 2.811 - 6CAP H87 196 2.543 2.066 2.657 - 6CAP H88 197 2.620 2.170 2.776 - 4.34408 4.34408 4.34408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218000.0 - 197 - 1TET C1 1 1.973 2.335 1.683 - 1TET O1 2 2.077 2.367 1.738 - 1TET C2 3 1.842 2.357 1.747 - 1TET C3 4 1.720 2.324 1.676 - 1TET C4 5 1.599 2.333 1.749 - 1TET C5 6 1.584 2.389 1.876 - 1TET C6 7 1.448 2.416 1.928 - 1TET C7 8 1.408 2.386 2.057 - 1TET C8 9 1.282 2.438 2.103 - 1TET C9 10 1.197 2.507 2.016 - 1TET O2 11 1.073 2.546 2.068 - 1TET C10 12 0.965 2.599 1.980 - 1TET C11 13 1.240 2.537 1.882 - 1TET C12 14 1.368 2.492 1.845 - 1TET C13 15 1.474 2.300 2.154 - 1TET C14 16 1.492 2.344 2.288 - 1TET C15 17 1.551 2.262 2.380 - 1TET C16 18 1.602 2.135 2.333 - 1TET C17 19 1.584 2.094 2.206 - 1TET C18 20 1.525 2.176 2.113 - 1TET C19 21 1.648 1.965 2.170 - 1TET N1 22 1.738 1.976 2.059 - 1TET C20 23 1.536 1.855 2.133 - 1TET C21 24 1.695 2.426 1.943 - 1TET C22 25 1.828 2.414 1.881 - 1TET H1 26 1.718 2.290 1.574 - 1TET H2 27 1.508 2.310 1.696 - 1TET H3 28 1.247 2.414 2.204 - 1TET H4 29 0.884 2.624 2.050 - 1TET H5 30 0.924 2.530 1.905 - 1TET H6 31 0.997 2.688 1.924 - 1TET H7 32 1.172 2.596 1.822 - 1TET H8 33 1.403 2.505 1.744 - 1TET H9 34 1.469 2.447 2.314 - 1TET H10 35 1.570 2.294 2.483 - 1TET H11 36 1.643 2.066 2.406 - 1TET H12 37 1.523 2.137 2.012 - 1TET H13 38 1.690 1.912 2.256 - 1TET H14 39 1.711 1.952 1.964 - 1TET H15 40 1.478 1.830 2.221 - 1TET H16 41 1.586 1.766 2.094 - 1TET H17 42 1.466 1.901 2.062 - 1TET H18 43 1.677 2.458 2.045 - 1TET H19 44 1.918 2.454 1.927 - 2TET C23 45 1.874 1.975 2.073 - 2TET O3 46 1.923 1.971 2.181 - 2TET C24 47 1.948 1.952 1.954 - 2TET C25 48 1.895 2.002 1.831 - 2TET C26 49 1.965 1.994 1.712 - 2TET C27 50 2.086 1.923 1.706 - 2TET C28 51 2.149 1.906 1.575 - 2TET C29 52 2.283 1.929 1.551 - 2TET C30 53 2.331 1.895 1.420 - 2TET C31 54 2.242 1.847 1.323 - 2TET O4 55 2.298 1.821 1.201 - 2TET C32 56 2.225 1.844 1.075 - 2TET C33 57 2.112 1.812 1.356 - 2TET C34 58 2.064 1.844 1.480 - 2TET C35 59 2.378 1.990 1.657 - 2TET C36 60 2.508 1.940 1.670 - 2TET C37 61 2.592 1.988 1.769 - 2TET C38 62 2.563 2.092 1.857 - 2TET C39 63 2.443 2.154 1.841 - 2TET C40 64 2.348 2.098 1.747 - 2TET C41 65 2.416 2.280 1.914 - 2TET N2 66 2.291 2.278 1.994 - 2TET C42 67 2.407 2.397 1.813 - 2TET C43 68 2.133 1.870 1.824 - 2TET C44 69 2.071 1.889 1.943 - 2TET H20 70 1.807 2.066 1.837 - 2TET H21 71 1.928 2.046 1.624 - 2TET H22 72 2.436 1.910 1.399 - 2TET H23 73 2.295 1.875 0.996 - 2TET H24 74 2.153 1.927 1.082 - 2TET H25 75 2.173 1.751 1.048 - 2TET H26 76 2.053 1.760 1.280 - 2TET H27 77 1.958 1.821 1.492 - 2TET H28 78 2.537 1.852 1.613 - 2TET H29 79 2.692 1.947 1.782 - 2TET H30 80 2.633 2.134 1.929 - 2TET H31 81 2.246 2.134 1.745 - 2TET H32 82 2.501 2.311 1.978 - 2TET H33 83 2.198 2.281 1.952 - 2TET H34 84 2.320 2.387 1.749 - 2TET H35 85 2.499 2.409 1.755 - 2TET H36 86 2.395 2.488 1.873 - 2TET H37 87 2.231 1.825 1.832 - 2TET H38 88 2.103 1.849 2.038 - 3TET C45 89 2.295 2.280 2.134 - 3TET O5 90 2.410 2.276 2.184 - 3TET C46 91 2.177 2.325 2.214 - 3TET C47 92 2.046 2.338 2.154 - 3TET C48 93 1.933 2.363 2.233 - 3TET C49 94 1.945 2.405 2.366 - 3TET C50 95 1.827 2.460 2.436 - 3TET C51 96 1.787 2.418 2.571 - 3TET C52 97 1.684 2.493 2.632 - 3TET C53 98 1.620 2.598 2.571 - 3TET O6 99 1.514 2.649 2.640 - 3TET C54 100 1.452 2.770 2.595 - 3TET C55 101 1.656 2.634 2.440 - 3TET C56 102 1.761 2.570 2.378 - 3TET C57 103 1.850 2.303 2.642 - 3TET C58 104 1.879 2.311 2.780 - 3TET C59 105 1.948 2.214 2.841 - 3TET C60 106 1.986 2.093 2.781 - 3TET C61 107 1.948 2.077 2.651 - 3TET C62 108 1.882 2.180 2.578 - 3TET C63 109 1.976 1.948 2.584 - 3TET N3 110 2.078 1.945 2.478 - 3TET C64 111 1.848 1.900 2.528 - 3TET C65 112 2.073 2.398 2.428 - 3TET C66 113 2.179 2.350 2.353 - 3TET H39 114 2.029 2.322 2.048 - 3TET H40 115 1.833 2.364 2.190 - 3TET H41 116 1.653 2.462 2.731 - 3TET H42 117 1.530 2.837 2.559 - 3TET H43 118 1.397 2.819 2.675 - 3TET H44 119 1.380 2.746 2.516 - 3TET H45 120 1.614 2.718 2.385 - 3TET H46 121 1.792 2.628 2.292 - 3TET H47 122 1.861 2.411 2.820 - 3TET H48 123 1.986 2.231 2.942 - 3TET H49 124 2.047 2.016 2.828 - 3TET H50 125 1.863 2.168 2.473 - 3TET H51 126 1.999 1.876 2.663 - 3TET H52 127 2.042 1.960 2.384 - 3TET H53 128 1.862 1.792 2.522 - 3TET H54 129 1.833 1.945 2.429 - 3TET H55 130 1.764 1.918 2.597 - 3TET H56 131 2.082 2.422 2.534 - 3TET H57 132 2.275 2.328 2.399 - 4TET C67 133 2.215 1.960 2.503 - 4TET O7 134 2.255 1.954 2.621 - 4TET C68 135 2.317 1.931 2.396 - 4TET C69 136 2.298 1.961 2.262 - 4TET C70 137 2.387 1.926 2.168 - 4TET C71 138 2.500 1.852 2.204 - 4TET C72 139 2.586 1.803 2.099 - 4TET C73 140 2.725 1.828 2.101 - 4TET C74 141 2.807 1.774 2.000 - 4TET C75 142 2.751 1.699 1.898 - 4TET O8 143 2.823 1.646 1.793 - 4TET C76 144 2.913 1.729 1.716 - 4TET C77 145 2.613 1.678 1.900 - 4TET C78 146 2.533 1.739 1.995 - 4TET C79 147 2.788 1.921 2.198 - 4TET C80 148 2.903 1.881 2.263 - 4TET C81 149 2.984 1.972 2.332 - 4TET C82 150 2.936 2.105 2.350 - 4TET C83 151 2.822 2.153 2.290 - 4TET C84 152 2.750 2.057 2.214 - 4TET C85 153 2.784 2.296 2.310 - 4TET N4 154 2.653 2.300 2.368 - 4TET C86 155 2.780 2.369 2.170 - 4TET C87 156 2.526 1.818 2.338 - 4TET C88 157 2.434 1.863 2.434 - 4TET H58 158 2.206 2.012 2.233 - 4TET H59 159 2.375 1.941 2.062 - 4TET H60 160 2.914 1.793 1.993 - 4TET H61 161 2.863 1.824 1.695 - 4TET H62 162 2.946 1.672 1.628 - 4TET H63 163 3.004 1.751 1.772 - 4TET H64 164 2.572 1.626 1.814 - 4TET H65 165 2.425 1.724 1.986 - 4TET H66 166 2.930 1.776 2.261 - 4TET H67 167 3.079 1.950 2.382 - 4TET H68 168 2.989 2.182 2.404 - 4TET H69 169 2.663 2.097 2.161 - 4TET H70 170 2.860 2.343 2.372 - 4TET H71 171 2.573 2.283 2.307 - 4TET H72 172 2.874 2.344 2.120 - 4TET H73 173 2.784 2.474 2.197 - 4TET H74 174 2.693 2.343 2.109 - 4TET H75 175 2.611 1.760 2.371 - 4TET H76 176 2.461 1.841 2.537 - 5CAP C89 177 2.076 2.291 1.472 - 5CAP O9 178 1.958 2.295 1.550 - 5CAP H77 179 2.160 2.240 1.520 - 5CAP H78 180 2.114 2.391 1.450 - 5CAP H79 181 2.066 2.240 1.376 - 6CAP C90 182 2.520 2.540 2.704 - 6CAP C91 183 2.479 2.391 2.672 - 6CAP C92 184 2.323 2.384 2.670 - 6CAP C93 185 2.532 2.286 2.776 - 6CAP O10 186 2.511 2.361 2.539 - 6CAP C94 187 2.639 2.343 2.495 - 6CAP O11 188 2.736 2.362 2.562 - 6CAP H80 189 2.486 2.560 2.807 - 6CAP H81 190 2.468 2.616 2.646 - 6CAP H82 191 2.627 2.558 2.686 - 6CAP H83 192 2.281 2.389 2.772 - 6CAP H84 193 2.290 2.289 2.626 - 6CAP H85 194 2.289 2.472 2.614 - 6CAP H86 195 2.640 2.285 2.788 - 6CAP H87 196 2.483 2.294 2.874 - 6CAP H88 197 2.508 2.189 2.733 - 4.35886 4.35886 4.35886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220000.0 - 197 - 1TET C1 1 1.911 2.528 1.828 - 1TET O1 2 1.988 2.467 1.754 - 1TET C2 3 1.770 2.482 1.821 - 1TET C3 4 1.722 2.378 1.730 - 1TET C4 5 1.594 2.329 1.739 - 1TET C5 6 1.503 2.389 1.826 - 1TET C6 7 1.367 2.338 1.832 - 1TET C7 8 1.299 2.306 1.956 - 1TET C8 9 1.166 2.268 1.953 - 1TET C9 10 1.091 2.261 1.834 - 1TET O2 11 0.959 2.236 1.827 - 1TET C10 12 0.889 2.181 1.945 - 1TET C11 13 1.153 2.299 1.710 - 1TET C12 14 1.287 2.343 1.709 - 1TET C13 15 1.372 2.297 2.080 - 1TET C14 16 1.335 2.386 2.184 - 1TET C15 17 1.410 2.383 2.306 - 1TET C16 18 1.517 2.292 2.319 - 1TET C17 19 1.546 2.198 2.218 - 1TET C18 20 1.473 2.208 2.098 - 1TET C19 21 1.666 2.105 2.244 - 1TET N1 22 1.751 2.098 2.125 - 1TET C20 23 1.606 1.973 2.283 - 1TET C21 24 1.539 2.502 1.906 - 1TET C22 25 1.671 2.544 1.902 - 1TET H1 26 1.787 2.333 1.655 - 1TET H2 27 1.557 2.246 1.680 - 1TET H3 28 1.120 2.243 2.048 - 1TET H4 29 0.900 2.253 2.028 - 1TET H5 30 0.939 2.088 1.972 - 1TET H6 31 0.782 2.169 1.925 - 1TET H7 32 1.105 2.292 1.613 - 1TET H8 33 1.337 2.366 1.616 - 1TET H9 34 1.250 2.452 2.171 - 1TET H10 35 1.392 2.447 2.392 - 1TET H11 36 1.574 2.281 2.411 - 1TET H12 37 1.501 2.159 2.006 - 1TET H13 38 1.731 2.145 2.322 - 1TET H14 39 1.715 2.125 2.034 - 1TET H15 40 1.558 1.978 2.382 - 1TET H16 41 1.685 1.896 2.288 - 1TET H17 42 1.545 1.928 2.206 - 1TET H18 43 1.468 2.551 1.972 - 1TET H19 44 1.701 2.629 1.962 - 2TET C23 45 1.883 2.055 2.121 - 2TET O3 46 1.944 2.038 2.223 - 2TET C24 47 1.950 2.033 1.994 - 2TET C25 48 1.898 2.086 1.874 - 2TET C26 49 1.968 2.077 1.753 - 2TET C27 50 2.081 1.990 1.738 - 2TET C28 51 2.136 1.956 1.609 - 2TET C29 52 2.268 1.968 1.569 - 2TET C30 53 2.298 1.927 1.437 - 2TET C31 54 2.209 1.885 1.340 - 2TET O4 55 2.245 1.842 1.215 - 2TET C32 56 2.374 1.873 1.168 - 2TET C33 57 2.080 1.887 1.383 - 2TET C34 58 2.046 1.917 1.517 - 2TET C35 59 2.376 2.008 1.660 - 2TET C36 60 2.495 1.939 1.675 - 2TET C37 61 2.593 1.985 1.765 - 2TET C38 62 2.583 2.105 1.827 - 2TET C39 63 2.468 2.179 1.814 - 2TET C40 64 2.362 2.131 1.734 - 2TET C41 65 2.462 2.315 1.879 - 2TET N2 66 2.342 2.322 1.965 - 2TET C42 67 2.450 2.424 1.781 - 2TET C43 68 2.134 1.940 1.857 - 2TET C44 69 2.074 1.966 1.976 - 2TET H20 70 1.810 2.149 1.871 - 2TET H21 71 1.927 2.130 1.669 - 2TET H22 72 2.403 1.922 1.411 - 2TET H23 73 2.376 1.863 1.059 - 2TET H24 74 2.440 1.799 1.215 - 2TET H25 75 2.397 1.975 1.200 - 2TET H26 76 2.002 1.852 1.316 - 2TET H27 77 1.939 1.912 1.540 - 2TET H28 78 2.514 1.842 1.627 - 2TET H29 79 2.686 1.930 1.779 - 2TET H30 80 2.673 2.149 1.867 - 2TET H31 81 2.275 2.192 1.715 - 2TET H32 82 2.555 2.328 1.934 - 2TET H33 83 2.255 2.324 1.910 - 2TET H34 84 2.536 2.426 1.712 - 2TET H35 85 2.455 2.520 1.833 - 2TET H36 86 2.360 2.413 1.721 - 2TET H37 87 2.217 1.871 1.861 - 2TET H38 88 2.126 1.934 2.067 - 3TET C45 89 2.341 2.318 2.100 - 3TET O5 90 2.446 2.313 2.166 - 3TET C46 91 2.217 2.349 2.175 - 3TET C47 92 2.090 2.351 2.112 - 3TET C48 93 1.977 2.389 2.185 - 3TET C49 94 1.983 2.426 2.317 - 3TET C50 95 1.867 2.477 2.383 - 3TET C51 96 1.838 2.452 2.520 - 3TET C52 97 1.731 2.519 2.577 - 3TET C53 98 1.652 2.607 2.507 - 3TET O6 99 1.546 2.671 2.580 - 3TET C54 100 1.454 2.749 2.507 - 3TET C55 101 1.676 2.633 2.377 - 3TET C56 102 1.784 2.567 2.310 - 3TET C57 103 1.912 2.358 2.610 - 3TET C58 104 1.946 2.397 2.740 - 3TET C59 105 2.001 2.304 2.829 - 3TET C60 106 2.034 2.180 2.788 - 3TET C61 107 2.000 2.130 2.662 - 3TET C62 108 1.942 2.223 2.569 - 3TET C63 109 2.014 1.987 2.626 - 3TET N3 110 2.107 1.975 2.513 - 3TET C64 111 1.888 1.919 2.578 - 3TET C65 112 2.107 2.422 2.384 - 3TET C66 113 2.220 2.374 2.319 - 3TET H39 114 2.085 2.326 2.006 - 3TET H40 115 1.874 2.382 2.150 - 3TET H41 116 1.720 2.502 2.683 - 3TET H42 117 1.412 2.697 2.419 - 3TET H43 118 1.504 2.842 2.484 - 3TET H44 119 1.371 2.779 2.572 - 3TET H45 120 1.620 2.710 2.324 - 3TET H46 121 1.789 2.596 2.205 - 3TET H47 122 1.931 2.495 2.782 - 3TET H48 123 2.020 2.341 2.929 - 3TET H49 124 2.089 2.112 2.852 - 3TET H50 125 1.908 2.194 2.471 - 3TET H51 126 2.044 1.931 2.715 - 3TET H52 127 2.072 2.016 2.427 - 3TET H53 128 1.885 1.811 2.575 - 3TET H54 129 1.861 1.941 2.474 - 3TET H55 130 1.803 1.953 2.639 - 3TET H56 131 2.113 2.455 2.488 - 3TET H57 132 2.317 2.364 2.366 - 4TET C67 133 2.244 1.972 2.527 - 4TET O7 134 2.294 1.974 2.638 - 4TET C68 135 2.321 1.925 2.416 - 4TET C69 136 2.300 1.988 2.286 - 4TET C70 137 2.373 1.940 2.179 - 4TET C71 138 2.474 1.841 2.199 - 4TET C72 139 2.551 1.781 2.084 - 4TET C73 140 2.693 1.770 2.071 - 4TET C74 141 2.743 1.704 1.963 - 4TET C75 142 2.658 1.630 1.875 - 4TET O8 143 2.702 1.555 1.775 - 4TET C76 144 2.849 1.540 1.762 - 4TET C77 145 2.525 1.642 1.891 - 4TET C78 146 2.468 1.722 1.985 - 4TET C79 147 2.784 1.852 2.153 - 4TET C80 148 2.911 1.803 2.196 - 4TET C81 149 3.004 1.880 2.262 - 4TET C82 150 2.973 2.012 2.285 - 4TET C83 151 2.846 2.068 2.247 - 4TET C84 152 2.756 1.990 2.177 - 4TET C85 153 2.820 2.212 2.270 - 4TET N4 154 2.691 2.240 2.329 - 4TET C86 155 2.839 2.306 2.154 - 4TET C87 156 2.503 1.800 2.333 - 4TET C88 157 2.431 1.843 2.443 - 4TET H58 158 2.223 2.064 2.273 - 4TET H59 159 2.355 1.974 2.077 - 4TET H60 160 2.850 1.715 1.948 - 4TET H61 161 2.899 1.637 1.759 - 4TET H62 162 2.872 1.480 1.673 - 4TET H63 163 2.890 1.479 1.844 - 4TET H64 164 2.459 1.595 1.819 - 4TET H65 165 2.362 1.748 1.980 - 4TET H66 166 2.940 1.700 2.184 - 4TET H67 167 3.104 1.848 2.290 - 4TET H68 168 3.052 2.066 2.338 - 4TET H69 169 2.662 2.027 2.136 - 4TET H70 170 2.896 2.232 2.346 - 4TET H71 171 2.612 2.219 2.268 - 4TET H72 172 2.761 2.286 2.081 - 4TET H73 173 2.941 2.301 2.114 - 4TET H74 174 2.829 2.408 2.193 - 4TET H75 175 2.589 1.736 2.353 - 4TET H76 176 2.461 1.807 2.541 - 5CAP C89 177 2.080 2.676 1.907 - 5CAP O9 178 1.950 2.624 1.919 - 5CAP H77 179 2.090 2.754 1.832 - 5CAP H78 180 2.149 2.597 1.876 - 5CAP H79 181 2.110 2.711 2.007 - 6CAP C90 182 2.570 2.421 2.717 - 6CAP C91 183 2.513 2.288 2.659 - 6CAP C92 184 2.355 2.301 2.672 - 6CAP C93 185 2.567 2.164 2.738 - 6CAP O10 186 2.539 2.273 2.516 - 6CAP C94 187 2.668 2.264 2.467 - 6CAP O11 188 2.769 2.255 2.533 - 6CAP H80 189 2.552 2.425 2.825 - 6CAP H81 190 2.525 2.503 2.660 - 6CAP H82 191 2.678 2.427 2.703 - 6CAP H83 192 2.326 2.372 2.594 - 6CAP H84 193 2.318 2.337 2.769 - 6CAP H85 194 2.310 2.204 2.647 - 6CAP H86 195 2.676 2.174 2.742 - 6CAP H87 196 2.533 2.166 2.842 - 6CAP H88 197 2.541 2.073 2.683 - 4.36662 4.36662 4.36662 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222000.0 - 197 - 1TET C1 1 2.002 2.517 1.863 - 1TET O1 2 2.086 2.458 1.795 - 1TET C2 3 1.859 2.463 1.855 - 1TET C3 4 1.811 2.385 1.751 - 1TET C4 5 1.678 2.351 1.735 - 1TET C5 6 1.585 2.387 1.837 - 1TET C6 7 1.443 2.338 1.839 - 1TET C7 8 1.369 2.284 1.943 - 1TET C8 9 1.231 2.261 1.929 - 1TET C9 10 1.164 2.265 1.811 - 1TET O2 11 1.031 2.230 1.816 - 1TET C10 12 0.965 2.186 1.699 - 1TET C11 13 1.246 2.301 1.700 - 1TET C12 14 1.380 2.335 1.714 - 1TET C13 15 1.421 2.273 2.081 - 1TET C14 16 1.386 2.349 2.190 - 1TET C15 17 1.448 2.339 2.314 - 1TET C16 18 1.553 2.249 2.332 - 1TET C17 19 1.597 2.172 2.222 - 1TET C18 20 1.522 2.177 2.098 - 1TET C19 21 1.718 2.080 2.246 - 1TET N1 22 1.784 2.046 2.115 - 1TET C20 23 1.672 1.946 2.306 - 1TET C21 24 1.631 2.478 1.937 - 1TET C22 25 1.765 2.520 1.944 - 1TET H1 26 1.883 2.353 1.676 - 1TET H2 27 1.656 2.290 1.648 - 1TET H3 28 1.173 2.219 2.011 - 1TET H4 29 0.860 2.182 1.732 - 1TET H5 30 1.011 2.093 1.663 - 1TET H6 31 0.974 2.263 1.623 - 1TET H7 32 1.202 2.300 1.601 - 1TET H8 33 1.432 2.363 1.624 - 1TET H9 34 1.304 2.418 2.174 - 1TET H10 35 1.418 2.395 2.402 - 1TET H11 36 1.612 2.249 2.424 - 1TET H12 37 1.546 2.105 2.022 - 1TET H13 38 1.789 2.138 2.306 - 1TET H14 39 1.744 2.094 2.033 - 1TET H15 40 1.617 1.982 2.393 - 1TET H16 41 1.745 1.875 2.347 - 1TET H17 42 1.602 1.903 2.234 - 1TET H18 43 1.558 2.513 2.008 - 1TET H19 44 1.790 2.589 2.025 - 2TET C23 45 1.912 2.005 2.102 - 2TET O3 46 1.971 1.973 2.206 - 2TET C24 47 1.973 1.986 1.974 - 2TET C25 48 1.902 2.029 1.859 - 2TET C26 49 1.967 2.008 1.734 - 2TET C27 50 2.092 1.947 1.720 - 2TET C28 51 2.147 1.942 1.583 - 2TET C29 52 2.282 1.974 1.549 - 2TET C30 53 2.323 1.972 1.409 - 2TET C31 54 2.226 1.936 1.307 - 2TET O4 55 2.272 1.921 1.182 - 2TET C32 56 2.169 1.922 1.075 - 2TET C33 57 2.096 1.900 1.345 - 2TET C34 58 2.060 1.904 1.482 - 2TET C35 59 2.373 2.019 1.655 - 2TET C36 60 2.499 1.948 1.676 - 2TET C37 61 2.586 1.978 1.779 - 2TET C38 62 2.551 2.094 1.849 - 2TET C39 63 2.437 2.171 1.826 - 2TET C40 64 2.344 2.135 1.729 - 2TET C41 65 2.425 2.310 1.894 - 2TET N2 66 2.307 2.313 1.980 - 2TET C42 67 2.419 2.428 1.784 - 2TET C43 68 2.155 1.904 1.838 - 2TET C44 69 2.090 1.923 1.961 - 2TET H20 70 1.809 2.085 1.855 - 2TET H21 71 1.914 2.039 1.645 - 2TET H22 72 2.427 1.993 1.390 - 2TET H23 73 2.127 1.821 1.063 - 2TET H24 74 2.220 1.952 0.984 - 2TET H25 75 2.094 1.997 1.098 - 2TET H26 76 2.025 1.876 1.266 - 2TET H27 77 1.960 1.871 1.509 - 2TET H28 78 2.530 1.871 1.606 - 2TET H29 79 2.677 1.928 1.810 - 2TET H30 80 2.616 2.123 1.930 - 2TET H31 81 2.257 2.196 1.707 - 2TET H32 82 2.519 2.325 1.948 - 2TET H33 83 2.232 2.372 1.941 - 2TET H34 84 2.344 2.389 1.714 - 2TET H35 85 2.517 2.436 1.736 - 2TET H36 86 2.388 2.527 1.818 - 2TET H37 87 2.251 1.857 1.833 - 2TET H38 88 2.140 1.883 2.050 - 3TET C45 89 2.306 2.298 2.118 - 3TET O5 90 2.415 2.268 2.169 - 3TET C46 91 2.193 2.345 2.190 - 3TET C47 92 2.065 2.335 2.140 - 3TET C48 93 1.953 2.375 2.208 - 3TET C49 94 1.969 2.438 2.332 - 3TET C50 95 1.848 2.491 2.397 - 3TET C51 96 1.836 2.468 2.537 - 3TET C52 97 1.735 2.539 2.604 - 3TET C53 98 1.643 2.624 2.537 - 3TET O6 99 1.560 2.700 2.608 - 3TET C54 100 1.458 2.620 2.669 - 3TET C55 101 1.661 2.639 2.399 - 3TET C56 102 1.765 2.581 2.333 - 3TET C57 103 1.923 2.380 2.618 - 3TET C58 104 1.955 2.424 2.748 - 3TET C59 105 2.005 2.329 2.839 - 3TET C60 106 2.015 2.196 2.807 - 3TET C61 107 1.996 2.153 2.677 - 3TET C62 108 1.952 2.248 2.585 - 3TET C63 109 2.010 2.008 2.642 - 3TET N3 110 2.112 1.986 2.545 - 3TET C64 111 1.888 1.940 2.601 - 3TET C65 112 2.099 2.458 2.390 - 3TET C66 113 2.205 2.393 2.321 - 3TET H39 114 2.050 2.281 2.047 - 3TET H40 115 1.855 2.363 2.162 - 3TET H41 116 1.724 2.522 2.710 - 3TET H42 117 1.494 2.556 2.749 - 3TET H43 118 1.407 2.556 2.596 - 3TET H44 119 1.382 2.688 2.709 - 3TET H45 120 1.606 2.714 2.341 - 3TET H46 121 1.779 2.600 2.227 - 3TET H47 122 1.938 2.528 2.771 - 3TET H48 123 2.022 2.359 2.942 - 3TET H49 124 2.048 2.125 2.883 - 3TET H50 125 1.931 2.210 2.486 - 3TET H51 126 2.044 1.956 2.732 - 3TET H52 127 2.085 1.995 2.446 - 3TET H53 128 1.903 1.838 2.564 - 3TET H54 129 1.839 1.992 2.517 - 3TET H55 130 1.814 1.939 2.682 - 3TET H56 131 2.111 2.514 2.482 - 3TET H57 132 2.303 2.390 2.370 - 4TET C67 133 2.244 1.959 2.563 - 4TET O7 134 2.279 1.942 2.680 - 4TET C68 135 2.331 1.938 2.451 - 4TET C69 136 2.294 1.983 2.324 - 4TET C70 137 2.361 1.935 2.211 - 4TET C71 138 2.467 1.855 2.222 - 4TET C72 139 2.528 1.790 2.110 - 4TET C73 140 2.664 1.795 2.077 - 4TET C74 141 2.708 1.715 1.976 - 4TET C75 142 2.626 1.646 1.893 - 4TET O8 143 2.695 1.577 1.795 - 4TET C76 144 2.629 1.498 1.697 - 4TET C77 145 2.491 1.651 1.918 - 4TET C78 146 2.440 1.727 2.025 - 4TET C79 147 2.760 1.878 2.150 - 4TET C80 148 2.889 1.831 2.181 - 4TET C81 149 2.976 1.905 2.253 - 4TET C82 150 2.942 2.036 2.296 - 4TET C83 151 2.825 2.091 2.245 - 4TET C84 152 2.732 2.013 2.179 - 4TET C85 153 2.804 2.239 2.270 - 4TET N4 154 2.673 2.256 2.332 - 4TET C86 155 2.800 2.327 2.143 - 4TET C87 156 2.515 1.815 2.347 - 4TET C88 157 2.449 1.863 2.459 - 4TET H58 158 2.212 2.054 2.315 - 4TET H59 159 2.338 1.979 2.114 - 4TET H60 160 2.813 1.725 1.947 - 4TET H61 161 2.595 1.564 1.616 - 4TET H62 162 2.549 1.436 1.740 - 4TET H63 163 2.706 1.433 1.653 - 4TET H64 164 2.420 1.598 1.857 - 4TET H65 165 2.333 1.723 2.037 - 4TET H66 166 2.923 1.733 2.149 - 4TET H67 167 3.075 1.867 2.276 - 4TET H68 168 3.009 2.094 2.360 - 4TET H69 169 2.638 2.059 2.150 - 4TET H70 170 2.882 2.283 2.334 - 4TET H71 171 2.589 2.249 2.275 - 4TET H72 172 2.896 2.341 2.091 - 4TET H73 173 2.774 2.430 2.166 - 4TET H74 174 2.728 2.286 2.071 - 4TET H75 175 2.604 1.753 2.356 - 4TET H76 176 2.484 1.825 2.555 - 5CAP C89 177 2.160 2.669 1.956 - 5CAP O9 178 2.028 2.624 1.948 - 5CAP H77 179 2.190 2.707 1.858 - 5CAP H78 180 2.236 2.604 1.998 - 5CAP H79 181 2.153 2.757 2.022 - 6CAP C90 182 2.575 2.455 2.714 - 6CAP C91 183 2.500 2.335 2.643 - 6CAP C92 184 2.347 2.364 2.637 - 6CAP C93 185 2.525 2.201 2.716 - 6CAP O10 186 2.531 2.323 2.503 - 6CAP C94 187 2.653 2.279 2.464 - 6CAP O11 188 2.754 2.278 2.539 - 6CAP H80 189 2.519 2.481 2.804 - 6CAP H81 190 2.572 2.537 2.642 - 6CAP H82 191 2.679 2.430 2.738 - 6CAP H83 192 2.299 2.363 2.736 - 6CAP H84 193 2.298 2.283 2.582 - 6CAP H85 194 2.326 2.459 2.587 - 6CAP H86 195 2.456 2.193 2.799 - 6CAP H87 196 2.515 2.108 2.659 - 6CAP H88 197 2.622 2.201 2.768 - 4.36177 4.36177 4.36177 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224000.0 - 197 - 1TET C1 1 1.977 2.523 1.882 - 1TET O1 2 2.056 2.446 1.826 - 1TET C2 3 1.840 2.493 1.869 - 1TET C3 4 1.792 2.399 1.777 - 1TET C4 5 1.659 2.360 1.772 - 1TET C5 6 1.566 2.413 1.854 - 1TET C6 7 1.421 2.376 1.845 - 1TET C7 8 1.349 2.332 1.958 - 1TET C8 9 1.208 2.295 1.942 - 1TET C9 10 1.143 2.302 1.821 - 1TET O2 11 1.012 2.260 1.808 - 1TET C10 12 0.925 2.343 1.736 - 1TET C11 13 1.210 2.366 1.719 - 1TET C12 14 1.350 2.396 1.724 - 1TET C13 15 1.402 2.301 2.092 - 1TET C14 16 1.385 2.396 2.201 - 1TET C15 17 1.454 2.376 2.320 - 1TET C16 18 1.536 2.262 2.334 - 1TET C17 19 1.561 2.173 2.230 - 1TET C18 20 1.490 2.192 2.107 - 1TET C19 21 1.659 2.064 2.254 - 1TET N1 22 1.739 2.041 2.132 - 1TET C20 23 1.584 1.934 2.297 - 1TET C21 24 1.607 2.504 1.947 - 1TET C22 25 1.738 2.540 1.958 - 1TET H1 26 1.860 2.344 1.713 - 1TET H2 27 1.631 2.292 1.692 - 1TET H3 28 1.148 2.260 2.026 - 1TET H4 29 0.918 2.445 1.774 - 1TET H5 30 0.820 2.315 1.750 - 1TET H6 31 0.950 2.347 1.629 - 1TET H7 32 1.165 2.377 1.621 - 1TET H8 33 1.395 2.426 1.630 - 1TET H9 34 1.331 2.488 2.180 - 1TET H10 35 1.450 2.451 2.398 - 1TET H11 36 1.589 2.255 2.428 - 1TET H12 37 1.498 2.117 2.028 - 1TET H13 38 1.732 2.092 2.330 - 1TET H14 39 1.691 2.040 2.042 - 1TET H15 40 1.509 1.908 2.221 - 1TET H16 41 1.532 1.958 2.390 - 1TET H17 42 1.650 1.847 2.311 - 1TET H18 43 1.530 2.542 2.012 - 1TET H19 44 1.769 2.602 2.041 - 2TET C23 45 1.869 1.985 2.124 - 2TET O3 46 1.930 1.966 2.226 - 2TET C24 47 1.939 1.980 1.996 - 2TET C25 48 1.899 2.058 1.891 - 2TET C26 49 1.954 2.053 1.769 - 2TET C27 50 2.051 1.954 1.746 - 2TET C28 51 2.095 1.934 1.605 - 2TET C29 52 2.223 1.930 1.558 - 2TET C30 53 2.246 1.892 1.427 - 2TET C31 54 2.140 1.850 1.343 - 2TET O4 55 2.175 1.808 1.213 - 2TET C32 56 2.080 1.841 1.105 - 2TET C33 57 2.012 1.855 1.395 - 2TET C34 58 1.986 1.897 1.523 - 2TET C35 59 2.344 1.976 1.641 - 2TET C36 60 2.469 1.909 1.630 - 2TET C37 61 2.573 1.958 1.708 - 2TET C38 62 2.561 2.079 1.785 - 2TET C39 63 2.441 2.142 1.800 - 2TET C40 64 2.330 2.089 1.731 - 2TET C41 65 2.428 2.271 1.888 - 2TET N2 66 2.308 2.273 1.974 - 2TET C42 67 2.420 2.395 1.797 - 2TET C43 68 2.109 1.887 1.848 - 2TET C44 69 2.057 1.902 1.979 - 2TET H20 70 1.810 2.120 1.903 - 2TET H21 71 1.910 2.108 1.686 - 2TET H22 72 2.345 1.893 1.382 - 2TET H23 73 2.129 1.826 1.008 - 2TET H24 74 2.046 1.944 1.114 - 2TET H25 75 1.987 1.784 1.099 - 2TET H26 76 1.927 1.832 1.332 - 2TET H27 77 1.886 1.901 1.563 - 2TET H28 78 2.488 1.821 1.570 - 2TET H29 79 2.670 1.909 1.699 - 2TET H30 80 2.638 2.121 1.849 - 2TET H31 81 2.233 2.131 1.748 - 2TET H32 82 2.513 2.290 1.953 - 2TET H33 83 2.222 2.309 1.933 - 2TET H34 84 2.419 2.483 1.861 - 2TET H35 85 2.329 2.398 1.735 - 2TET H36 86 2.504 2.397 1.726 - 2TET H37 87 2.189 1.816 1.831 - 2TET H38 88 2.094 1.842 2.061 - 3TET C45 89 2.321 2.276 2.115 - 3TET O5 90 2.429 2.245 2.166 - 3TET C46 91 2.203 2.306 2.197 - 3TET C47 92 2.074 2.295 2.143 - 3TET C48 93 1.961 2.340 2.213 - 3TET C49 94 1.970 2.386 2.345 - 3TET C50 95 1.843 2.438 2.403 - 3TET C51 96 1.805 2.421 2.536 - 3TET C52 97 1.698 2.502 2.584 - 3TET C53 98 1.632 2.603 2.511 - 3TET O6 99 1.530 2.673 2.569 - 3TET C54 100 1.455 2.753 2.486 - 3TET C55 101 1.676 2.622 2.379 - 3TET C56 102 1.778 2.540 2.327 - 3TET C57 103 1.862 2.326 2.620 - 3TET C58 104 1.883 2.356 2.758 - 3TET C59 105 1.950 2.260 2.836 - 3TET C60 106 1.998 2.143 2.780 - 3TET C61 107 1.968 2.107 2.646 - 3TET C62 108 1.903 2.199 2.570 - 3TET C63 109 2.006 1.975 2.590 - 3TET N3 110 2.111 1.986 2.486 - 3TET C64 111 1.895 1.884 2.547 - 3TET C65 112 2.098 2.392 2.402 - 3TET C66 113 2.210 2.350 2.328 - 3TET H39 114 2.070 2.255 2.042 - 3TET H40 115 1.866 2.343 2.163 - 3TET H41 116 1.659 2.479 2.683 - 3TET H42 117 1.369 2.801 2.537 - 3TET H43 118 1.408 2.702 2.401 - 3TET H44 119 1.516 2.837 2.452 - 3TET H45 120 1.629 2.688 2.308 - 3TET H46 121 1.825 2.555 2.230 - 3TET H47 122 1.843 2.447 2.802 - 3TET H48 123 1.964 2.288 2.940 - 3TET H49 124 2.052 2.083 2.851 - 3TET H50 125 1.880 2.169 2.468 - 3TET H51 126 2.046 1.918 2.675 - 3TET H52 127 2.082 2.021 2.395 - 3TET H53 128 1.829 1.869 2.633 - 3TET H54 129 1.934 1.787 2.517 - 3TET H55 130 1.847 1.931 2.461 - 3TET H56 131 2.097 2.428 2.504 - 3TET H57 132 2.306 2.344 2.380 - 4TET C67 133 2.250 1.972 2.505 - 4TET O7 134 2.284 1.960 2.624 - 4TET C68 135 2.339 1.932 2.396 - 4TET C69 136 2.290 1.925 2.267 - 4TET C70 137 2.372 1.889 2.162 - 4TET C71 138 2.507 1.855 2.180 - 4TET C72 139 2.595 1.802 2.069 - 4TET C73 140 2.737 1.828 2.060 - 4TET C74 141 2.809 1.768 1.952 - 4TET C75 142 2.751 1.681 1.865 - 4TET O8 143 2.810 1.618 1.760 - 4TET C76 144 2.942 1.650 1.726 - 4TET C77 145 2.615 1.650 1.881 - 4TET C78 146 2.536 1.717 1.975 - 4TET C79 147 2.816 1.915 2.146 - 4TET C80 148 2.933 1.865 2.197 - 4TET C81 149 3.016 1.949 2.270 - 4TET C82 150 2.975 2.081 2.299 - 4TET C83 151 2.852 2.135 2.264 - 4TET C84 152 2.775 2.046 2.182 - 4TET C85 153 2.812 2.279 2.293 - 4TET N4 154 2.687 2.286 2.369 - 4TET C86 155 2.784 2.355 2.162 - 4TET C87 156 2.553 1.856 2.313 - 4TET C88 157 2.475 1.900 2.420 - 4TET H58 158 2.185 1.938 2.244 - 4TET H59 159 2.331 1.883 2.062 - 4TET H60 160 2.912 1.799 1.941 - 4TET H61 161 3.008 1.609 1.804 - 4TET H62 162 2.956 1.755 1.706 - 4TET H63 163 2.977 1.598 1.636 - 4TET H64 164 2.574 1.583 1.806 - 4TET H65 165 2.433 1.684 1.984 - 4TET H66 166 2.964 1.761 2.184 - 4TET H67 167 3.112 1.913 2.303 - 4TET H68 168 3.045 2.137 2.361 - 4TET H69 169 2.682 2.086 2.143 - 4TET H70 170 2.892 2.326 2.350 - 4TET H71 171 2.600 2.279 2.315 - 4TET H72 172 2.679 2.337 2.137 - 4TET H73 173 2.852 2.332 2.081 - 4TET H74 174 2.799 2.461 2.186 - 4TET H75 175 2.657 1.834 2.338 - 4TET H76 176 2.525 1.913 2.515 - 5CAP C89 177 2.158 2.659 1.951 - 5CAP O9 178 2.016 2.629 1.951 - 5CAP H77 179 2.205 2.573 2.000 - 5CAP H78 180 2.178 2.739 2.022 - 5CAP H79 181 2.198 2.663 1.849 - 6CAP C90 182 2.608 2.428 2.756 - 6CAP C91 183 2.531 2.302 2.700 - 6CAP C92 184 2.378 2.335 2.722 - 6CAP C93 185 2.562 2.169 2.776 - 6CAP O10 186 2.546 2.295 2.556 - 6CAP C94 187 2.672 2.273 2.505 - 6CAP O11 188 2.777 2.254 2.573 - 6CAP H80 189 2.578 2.510 2.691 - 6CAP H81 190 2.717 2.415 2.749 - 6CAP H82 191 2.588 2.449 2.862 - 6CAP H83 192 2.345 2.407 2.649 - 6CAP H84 193 2.359 2.378 2.821 - 6CAP H85 194 2.315 2.246 2.717 - 6CAP H86 195 2.523 2.084 2.720 - 6CAP H87 196 2.669 2.154 2.791 - 6CAP H88 197 2.506 2.167 2.869 - 4.34275 4.34275 4.34275 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246000.0 - 197 - 1TET C1 1 1.974 2.516 1.879 - 1TET O1 2 2.050 2.446 1.817 - 1TET C2 3 1.834 2.479 1.854 - 1TET C3 4 1.787 2.391 1.748 - 1TET C4 5 1.655 2.347 1.730 - 1TET C5 6 1.564 2.397 1.821 - 1TET C6 7 1.424 2.364 1.811 - 1TET C7 8 1.346 2.323 1.925 - 1TET C8 9 1.208 2.309 1.913 - 1TET C9 10 1.141 2.324 1.789 - 1TET O2 11 1.011 2.302 1.786 - 1TET C10 12 0.945 2.335 1.661 - 1TET C11 13 1.223 2.355 1.676 - 1TET C12 14 1.359 2.377 1.688 - 1TET C13 15 1.407 2.306 2.056 - 1TET C14 16 1.367 2.396 2.157 - 1TET C15 17 1.421 2.391 2.284 - 1TET C16 18 1.516 2.288 2.315 - 1TET C17 19 1.564 2.204 2.213 - 1TET C18 20 1.508 2.218 2.084 - 1TET C19 21 1.666 2.095 2.244 - 1TET N1 22 1.764 2.085 2.138 - 1TET C20 23 1.596 1.960 2.267 - 1TET C21 24 1.600 2.499 1.919 - 1TET C22 25 1.729 2.534 1.938 - 1TET H1 26 1.865 2.357 1.679 - 1TET H2 27 1.613 2.284 1.652 - 1TET H3 28 1.151 2.289 2.003 - 1TET H4 29 0.980 2.272 1.579 - 1TET H5 30 0.963 2.439 1.629 - 1TET H6 31 0.836 2.333 1.673 - 1TET H7 32 1.183 2.358 1.575 - 1TET H8 33 1.410 2.417 1.600 - 1TET H9 34 1.294 2.475 2.137 - 1TET H10 35 1.389 2.463 2.359 - 1TET H11 36 1.554 2.279 2.416 - 1TET H12 37 1.540 2.163 1.997 - 1TET H13 38 1.711 2.120 2.340 - 1TET H14 39 1.732 2.075 2.042 - 1TET H15 40 1.671 1.889 2.303 - 1TET H16 41 1.536 1.921 2.183 - 1TET H17 42 1.521 1.966 2.346 - 1TET H18 43 1.515 2.531 1.979 - 1TET H19 44 1.750 2.612 2.010 - 2TET C23 45 1.895 2.040 2.148 - 2TET O3 46 1.954 2.014 2.250 - 2TET C24 47 1.961 2.025 2.021 - 2TET C25 48 1.916 2.093 1.901 - 2TET C26 49 1.959 2.060 1.775 - 2TET C27 50 2.067 1.969 1.758 - 2TET C28 51 2.116 1.940 1.628 - 2TET C29 52 2.257 1.948 1.595 - 2TET C30 53 2.298 1.900 1.468 - 2TET C31 54 2.204 1.871 1.373 - 2TET O4 55 2.233 1.837 1.238 - 2TET C32 56 2.367 1.838 1.190 - 2TET C33 57 2.068 1.857 1.409 - 2TET C34 58 2.025 1.890 1.535 - 2TET C35 59 2.363 2.003 1.688 - 2TET C36 60 2.482 1.936 1.714 - 2TET C37 61 2.593 1.997 1.775 - 2TET C38 62 2.570 2.120 1.835 - 2TET C39 63 2.446 2.187 1.821 - 2TET C40 64 2.343 2.130 1.750 - 2TET C41 65 2.423 2.331 1.880 - 2TET N2 66 2.299 2.330 1.959 - 2TET C42 67 2.398 2.428 1.770 - 2TET C43 68 2.123 1.908 1.874 - 2TET C44 69 2.068 1.935 2.001 - 2TET H20 70 1.831 2.160 1.909 - 2TET H21 71 1.906 2.107 1.691 - 2TET H22 72 2.405 1.908 1.451 - 2TET H23 73 2.432 1.762 1.234 - 2TET H24 74 2.411 1.938 1.194 - 2TET H25 75 2.363 1.815 1.082 - 2TET H26 76 2.001 1.822 1.331 - 2TET H27 77 1.920 1.883 1.564 - 2TET H28 78 2.494 1.836 1.675 - 2TET H29 79 2.687 1.949 1.798 - 2TET H30 80 2.653 2.173 1.879 - 2TET H31 81 2.249 2.182 1.741 - 2TET H32 82 2.511 2.363 1.935 - 2TET H33 83 2.212 2.356 1.912 - 2TET H34 84 2.493 2.438 1.717 - 2TET H35 85 2.366 2.525 1.810 - 2TET H36 86 2.331 2.387 1.694 - 2TET H37 87 2.203 1.837 1.858 - 2TET H38 88 2.100 1.870 2.083 - 3TET C45 89 2.304 2.324 2.102 - 3TET O5 90 2.407 2.286 2.156 - 3TET C46 91 2.192 2.346 2.191 - 3TET C47 92 2.065 2.327 2.148 - 3TET C48 93 1.956 2.367 2.233 - 3TET C49 94 1.975 2.417 2.359 - 3TET C50 95 1.861 2.461 2.439 - 3TET C51 96 1.826 2.421 2.569 - 3TET C52 97 1.709 2.465 2.627 - 3TET C53 98 1.622 2.554 2.568 - 3TET O6 99 1.512 2.610 2.621 - 3TET C54 100 1.466 2.556 2.746 - 3TET C55 101 1.651 2.592 2.436 - 3TET C56 102 1.770 2.552 2.377 - 3TET C57 103 1.913 2.326 2.647 - 3TET C58 104 1.976 2.366 2.768 - 3TET C59 105 2.040 2.274 2.845 - 3TET C60 106 2.042 2.143 2.808 - 3TET C61 107 2.003 2.106 2.681 - 3TET C62 108 1.930 2.198 2.601 - 3TET C63 109 2.024 1.966 2.626 - 3TET N3 110 2.119 1.970 2.514 - 3TET C64 111 1.894 1.905 2.571 - 3TET C65 112 2.108 2.426 2.404 - 3TET C66 113 2.215 2.399 2.318 - 3TET H39 114 2.057 2.282 2.049 - 3TET H40 115 1.853 2.359 2.198 - 3TET H41 116 1.680 2.421 2.721 - 3TET H42 117 1.448 2.448 2.747 - 3TET H43 118 1.366 2.598 2.764 - 3TET H44 119 1.539 2.580 2.824 - 3TET H45 120 1.580 2.656 2.385 - 3TET H46 121 1.779 2.590 2.276 - 3TET H47 122 1.972 2.467 2.807 - 3TET H48 123 2.089 2.307 2.936 - 3TET H49 124 2.097 2.073 2.869 - 3TET H50 125 1.900 2.176 2.499 - 3TET H51 126 2.066 1.901 2.704 - 3TET H52 127 2.079 1.969 2.420 - 3TET H53 128 1.872 1.946 2.472 - 3TET H54 129 1.809 1.921 2.637 - 3TET H55 130 1.913 1.797 2.563 - 3TET H56 131 2.135 2.475 2.497 - 3TET H57 132 2.316 2.401 2.359 - 4TET C67 133 2.253 1.941 2.532 - 4TET O7 134 2.297 1.913 2.647 - 4TET C68 135 2.337 1.911 2.412 - 4TET C69 136 2.304 1.968 2.286 - 4TET C70 137 2.376 1.930 2.172 - 4TET C71 138 2.488 1.844 2.180 - 4TET C72 139 2.563 1.803 2.064 - 4TET C73 140 2.705 1.814 2.039 - 4TET C74 141 2.760 1.743 1.933 - 4TET C75 142 2.687 1.652 1.850 - 4TET O8 143 2.748 1.581 1.752 - 4TET C76 144 2.684 1.460 1.709 - 4TET C77 145 2.545 1.642 1.880 - 4TET C78 146 2.486 1.719 1.978 - 4TET C79 147 2.796 1.905 2.111 - 4TET C80 148 2.926 1.862 2.157 - 4TET C81 149 3.012 1.955 2.222 - 4TET C82 150 2.970 2.087 2.241 - 4TET C83 151 2.839 2.130 2.206 - 4TET C84 152 2.753 2.033 2.145 - 4TET C85 153 2.786 2.271 2.236 - 4TET N4 154 2.664 2.270 2.308 - 4TET C86 155 2.753 2.346 2.113 - 4TET C87 156 2.534 1.812 2.309 - 4TET C88 157 2.453 1.834 2.414 - 4TET H58 158 2.223 2.040 2.281 - 4TET H59 159 2.358 1.970 2.074 - 4TET H60 160 2.868 1.747 1.920 - 4TET H61 161 2.648 1.392 1.787 - 4TET H62 162 2.754 1.404 1.647 - 4TET H63 163 2.604 1.485 1.638 - 4TET H64 164 2.489 1.571 1.822 - 4TET H65 165 2.380 1.711 2.000 - 4TET H66 166 2.952 1.758 2.139 - 4TET H67 167 3.114 1.936 2.251 - 4TET H68 168 3.030 2.159 2.293 - 4TET H69 169 2.652 2.067 2.128 - 4TET H70 170 2.865 2.324 2.289 - 4TET H71 171 2.579 2.272 2.252 - 4TET H72 172 2.674 2.290 2.064 - 4TET H73 173 2.839 2.359 2.046 - 4TET H74 174 2.715 2.447 2.129 - 4TET H75 175 2.626 1.755 2.323 - 4TET H76 176 2.485 1.794 2.511 - 5CAP C89 177 2.136 2.649 1.989 - 5CAP O9 178 2.004 2.600 1.980 - 5CAP H77 179 2.188 2.576 2.049 - 5CAP H78 180 2.137 2.749 2.033 - 5CAP H79 181 2.188 2.654 1.893 - 6CAP C90 182 2.505 2.477 2.658 - 6CAP C91 183 2.500 2.331 2.631 - 6CAP C92 184 2.358 2.280 2.655 - 6CAP C93 185 2.592 2.262 2.733 - 6CAP O10 186 2.522 2.303 2.493 - 6CAP C94 187 2.653 2.292 2.445 - 6CAP O11 188 2.758 2.313 2.501 - 6CAP H80 189 2.597 2.519 2.617 - 6CAP H81 190 2.496 2.498 2.764 - 6CAP H82 191 2.423 2.526 2.607 - 6CAP H83 192 2.340 2.172 2.662 - 6CAP H84 193 2.288 2.324 2.584 - 6CAP H85 194 2.324 2.317 2.752 - 6CAP H86 195 2.612 2.161 2.699 - 6CAP H87 196 2.684 2.322 2.741 - 6CAP H88 197 2.549 2.263 2.833 - 4.35761 4.35761 4.35761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264000.0 - 197 - 1TET C1 1 1.973 2.520 1.885 - 1TET O1 2 2.064 2.454 1.829 - 1TET C2 3 1.838 2.467 1.862 - 1TET C3 4 1.810 2.369 1.774 - 1TET C4 5 1.678 2.318 1.756 - 1TET C5 6 1.570 2.375 1.822 - 1TET C6 7 1.433 2.322 1.819 - 1TET C7 8 1.363 2.281 1.936 - 1TET C8 9 1.231 2.230 1.919 - 1TET C9 10 1.165 2.212 1.796 - 1TET O2 11 1.039 2.155 1.802 - 1TET C10 12 0.945 2.210 1.707 - 1TET C11 13 1.237 2.246 1.682 - 1TET C12 14 1.366 2.305 1.696 - 1TET C13 15 1.422 2.290 2.067 - 1TET C14 16 1.390 2.390 2.156 - 1TET C15 17 1.449 2.398 2.282 - 1TET C16 18 1.540 2.300 2.314 - 1TET C17 19 1.572 2.194 2.227 - 1TET C18 20 1.508 2.187 2.097 - 1TET C19 21 1.677 2.091 2.262 - 1TET N1 22 1.749 2.054 2.136 - 1TET C20 23 1.602 1.962 2.310 - 1TET C21 24 1.601 2.485 1.909 - 1TET C22 25 1.734 2.533 1.927 - 1TET H1 26 1.879 2.313 1.712 - 1TET H2 27 1.658 2.240 1.685 - 1TET H3 28 1.186 2.202 2.014 - 1TET H4 29 0.964 2.191 1.602 - 1TET H5 30 0.942 2.319 1.723 - 1TET H6 31 0.846 2.167 1.728 - 1TET H7 32 1.191 2.224 1.587 - 1TET H8 33 1.429 2.329 1.610 - 1TET H9 34 1.314 2.464 2.131 - 1TET H10 35 1.418 2.472 2.356 - 1TET H11 36 1.587 2.298 2.412 - 1TET H12 37 1.542 2.117 2.021 - 1TET H13 38 1.747 2.136 2.332 - 1TET H14 39 1.691 2.047 2.053 - 1TET H15 40 1.574 1.899 2.226 - 1TET H16 41 1.510 1.977 2.368 - 1TET H17 42 1.664 1.898 2.372 - 1TET H18 43 1.524 2.540 1.963 - 1TET H19 44 1.750 2.616 1.995 - 2TET C23 45 1.888 2.020 2.124 - 2TET O3 46 1.950 2.016 2.228 - 2TET C24 47 1.949 1.999 1.993 - 2TET C25 48 1.888 2.067 1.884 - 2TET C26 49 1.942 2.051 1.754 - 2TET C27 50 2.058 1.974 1.741 - 2TET C28 51 2.104 1.954 1.600 - 2TET C29 52 2.236 1.961 1.562 - 2TET C30 53 2.278 1.934 1.426 - 2TET C31 54 2.188 1.913 1.332 - 2TET O4 55 2.240 1.894 1.203 - 2TET C32 56 2.147 1.916 1.096 - 2TET C33 57 2.053 1.903 1.370 - 2TET C34 58 2.014 1.927 1.498 - 2TET C35 59 2.349 2.009 1.647 - 2TET C36 60 2.472 1.939 1.660 - 2TET C37 61 2.570 1.976 1.746 - 2TET C38 62 2.562 2.094 1.815 - 2TET C39 63 2.446 2.171 1.806 - 2TET C40 64 2.337 2.124 1.722 - 2TET C41 65 2.434 2.309 1.866 - 2TET N2 66 2.326 2.327 1.961 - 2TET C42 67 2.425 2.418 1.759 - 2TET C43 68 2.110 1.902 1.848 - 2TET C44 69 2.055 1.917 1.976 - 2TET H20 70 1.799 2.128 1.897 - 2TET H21 71 1.884 2.094 1.672 - 2TET H22 72 2.383 1.943 1.399 - 2TET H23 73 2.199 1.903 1.001 - 2TET H24 74 2.103 2.016 1.102 - 2TET H25 75 2.069 1.840 1.096 - 2TET H26 76 1.974 1.883 1.299 - 2TET H27 77 1.909 1.918 1.526 - 2TET H28 78 2.488 1.844 1.611 - 2TET H29 79 2.662 1.919 1.749 - 2TET H30 80 2.647 2.122 1.877 - 2TET H31 81 2.244 2.181 1.719 - 2TET H32 82 2.532 2.334 1.908 - 2TET H33 83 2.234 2.357 1.928 - 2TET H34 84 2.412 2.514 1.811 - 2TET H35 85 2.343 2.390 1.694 - 2TET H36 86 2.518 2.417 1.702 - 2TET H37 87 2.181 1.824 1.827 - 2TET H38 88 2.109 1.869 2.057 - 3TET C45 89 2.332 2.305 2.094 - 3TET O5 90 2.440 2.270 2.136 - 3TET C46 91 2.217 2.320 2.179 - 3TET C47 92 2.090 2.316 2.128 - 3TET C48 93 1.988 2.368 2.208 - 3TET C49 94 2.002 2.418 2.335 - 3TET C50 95 1.892 2.494 2.393 - 3TET C51 96 1.849 2.473 2.528 - 3TET C52 97 1.737 2.548 2.573 - 3TET C53 98 1.662 2.634 2.485 - 3TET O6 99 1.550 2.704 2.530 - 3TET C54 100 1.475 2.641 2.632 - 3TET C55 101 1.709 2.653 2.355 - 3TET C56 102 1.822 2.581 2.312 - 3TET C57 103 1.913 2.384 2.624 - 3TET C58 104 1.955 2.433 2.747 - 3TET C59 105 2.016 2.342 2.836 - 3TET C60 106 2.038 2.205 2.804 - 3TET C61 107 1.989 2.161 2.686 - 3TET C62 108 1.928 2.247 2.595 - 3TET C63 109 2.010 2.017 2.651 - 3TET N3 110 2.108 2.011 2.542 - 3TET C64 111 1.880 1.951 2.608 - 3TET C65 112 2.133 2.421 2.385 - 3TET C66 113 2.238 2.370 2.314 - 3TET H39 114 2.076 2.287 2.025 - 3TET H40 115 1.886 2.364 2.172 - 3TET H41 116 1.700 2.530 2.674 - 3TET H42 117 1.368 2.664 2.629 - 3TET H43 118 1.523 2.660 2.727 - 3TET H44 119 1.479 2.532 2.619 - 3TET H45 120 1.647 2.717 2.294 - 3TET H46 121 1.859 2.599 2.211 - 3TET H47 122 1.939 2.538 2.770 - 3TET H48 123 2.058 2.384 2.927 - 3TET H49 124 2.079 2.134 2.875 - 3TET H50 125 1.891 2.207 2.502 - 3TET H51 126 2.045 1.969 2.743 - 3TET H52 127 2.106 2.085 2.474 - 3TET H53 128 1.796 1.977 2.674 - 3TET H54 129 1.884 1.844 2.635 - 3TET H55 130 1.855 1.963 2.503 - 3TET H56 131 2.146 2.473 2.479 - 3TET H57 132 2.339 2.379 2.351 - 4TET C67 133 2.221 1.930 2.550 - 4TET O7 134 2.235 1.852 2.645 - 4TET C68 135 2.309 1.916 2.436 - 4TET C69 136 2.268 1.956 2.304 - 4TET C70 137 2.346 1.932 2.192 - 4TET C71 138 2.465 1.851 2.197 - 4TET C72 139 2.536 1.803 2.082 - 4TET C73 140 2.676 1.807 2.058 - 4TET C74 141 2.739 1.737 1.951 - 4TET C75 142 2.652 1.666 1.861 - 4TET O8 143 2.695 1.587 1.757 - 4TET C76 144 2.829 1.591 1.719 - 4TET C77 145 2.520 1.663 1.885 - 4TET C78 146 2.461 1.730 1.989 - 4TET C79 147 2.765 1.892 2.147 - 4TET C80 148 2.881 1.832 2.200 - 4TET C81 149 2.967 1.910 2.275 - 4TET C82 150 2.943 2.042 2.298 - 4TET C83 151 2.830 2.109 2.244 - 4TET C84 152 2.744 2.031 2.167 - 4TET C85 153 2.807 2.263 2.272 - 4TET N4 154 2.684 2.277 2.344 - 4TET C86 155 2.809 2.349 2.144 - 4TET C87 156 2.501 1.808 2.327 - 4TET C88 157 2.425 1.837 2.442 - 4TET H58 158 2.179 2.017 2.290 - 4TET H59 159 2.322 1.981 2.098 - 4TET H60 160 2.846 1.749 1.940 - 4TET H61 161 2.861 1.695 1.705 - 4TET H62 162 2.858 1.540 1.627 - 4TET H63 163 2.887 1.553 1.804 - 4TET H64 164 2.451 1.616 1.816 - 4TET H65 165 2.354 1.711 2.004 - 4TET H66 166 2.896 1.725 2.186 - 4TET H67 167 3.058 1.884 2.327 - 4TET H68 168 3.014 2.093 2.364 - 4TET H69 169 2.661 2.073 2.112 - 4TET H70 170 2.892 2.296 2.334 - 4TET H71 171 2.600 2.273 2.286 - 4TET H72 172 2.796 2.455 2.167 - 4TET H73 173 2.725 2.335 2.075 - 4TET H74 174 2.902 2.331 2.089 - 4TET H75 175 2.591 1.749 2.343 - 4TET H76 176 2.464 1.792 2.533 - 5CAP C89 177 2.137 2.660 1.995 - 5CAP O9 178 1.996 2.629 1.967 - 5CAP H77 179 2.175 2.590 2.071 - 5CAP H78 180 2.160 2.759 2.033 - 5CAP H79 181 2.196 2.652 1.903 - 6CAP C90 182 2.549 2.419 2.733 - 6CAP C91 183 2.503 2.285 2.673 - 6CAP C92 184 2.354 2.267 2.704 - 6CAP C93 185 2.573 2.167 2.758 - 6CAP O10 186 2.538 2.269 2.529 - 6CAP C94 187 2.667 2.262 2.483 - 6CAP O11 188 2.766 2.244 2.552 - 6CAP H80 189 2.511 2.506 2.678 - 6CAP H81 190 2.658 2.428 2.729 - 6CAP H82 191 2.516 2.439 2.834 - 6CAP H83 192 2.321 2.275 2.808 - 6CAP H84 193 2.328 2.166 2.676 - 6CAP H85 194 2.303 2.342 2.643 - 6CAP H86 195 2.563 2.071 2.708 - 6CAP H87 196 2.676 2.196 2.780 - 6CAP H88 197 2.532 2.149 2.859 - 4.35713 4.35713 4.35713 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270000.0 - 197 - 1TET C1 1 1.722 2.378 1.602 - 1TET O1 2 1.813 2.450 1.632 - 1TET C2 3 1.605 2.372 1.693 - 1TET C3 4 1.491 2.293 1.669 - 1TET C4 5 1.389 2.290 1.764 - 1TET C5 6 1.392 2.359 1.881 - 1TET C6 7 1.274 2.370 1.968 - 1TET C7 8 1.292 2.347 2.107 - 1TET C8 9 1.173 2.351 2.182 - 1TET C9 10 1.042 2.389 2.138 - 1TET O2 11 0.935 2.383 2.229 - 1TET C10 12 0.812 2.347 2.166 - 1TET C11 13 1.034 2.411 2.003 - 1TET C12 14 1.143 2.407 1.915 - 1TET C13 15 1.408 2.300 2.184 - 1TET C14 16 1.431 2.351 2.318 - 1TET C15 17 1.538 2.298 2.391 - 1TET C16 18 1.615 2.190 2.346 - 1TET C17 19 1.594 2.140 2.215 - 1TET C18 20 1.493 2.196 2.139 - 1TET C19 21 1.680 2.025 2.165 - 1TET N1 22 1.761 2.067 2.050 - 1TET C20 23 1.594 1.915 2.110 - 1TET C21 24 1.505 2.435 1.911 - 1TET C22 25 1.610 2.438 1.820 - 1TET H1 26 1.482 2.237 1.577 - 1TET H2 27 1.304 2.224 1.749 - 1TET H3 28 1.179 2.329 2.288 - 1TET H4 29 0.731 2.318 2.234 - 1TET H5 30 0.828 2.254 2.112 - 1TET H6 31 0.771 2.428 2.106 - 1TET H7 32 0.939 2.445 1.963 - 1TET H8 33 1.135 2.441 1.812 - 1TET H9 34 1.376 2.438 2.356 - 1TET H10 35 1.557 2.337 2.490 - 1TET H11 36 1.692 2.153 2.413 - 1TET H12 37 1.469 2.156 2.041 - 1TET H13 38 1.743 1.988 2.247 - 1TET H14 39 1.717 2.121 1.975 - 1TET H15 40 1.514 1.902 2.183 - 1TET H16 41 1.664 1.834 2.087 - 1TET H17 42 1.548 1.954 2.019 - 1TET H18 43 1.505 2.492 2.004 - 1TET H19 44 1.693 2.501 1.851 - 2TET C23 45 1.887 2.009 2.028 - 2TET O3 46 1.928 1.933 2.113 - 2TET C24 47 1.958 2.031 1.902 - 2TET C25 48 1.943 2.143 1.822 - 2TET C26 49 2.025 2.153 1.703 - 2TET C27 50 2.110 2.051 1.664 - 2TET C28 51 2.173 2.060 1.533 - 2TET C29 52 2.305 2.017 1.508 - 2TET C30 53 2.348 2.009 1.374 - 2TET C31 54 2.272 2.055 1.268 - 2TET O4 55 2.321 2.047 1.140 - 2TET C32 56 2.239 2.079 1.030 - 2TET C33 57 2.141 2.100 1.295 - 2TET C34 58 2.086 2.094 1.425 - 2TET C35 59 2.402 1.980 1.613 - 2TET C36 60 2.477 1.866 1.599 - 2TET C37 61 2.566 1.831 1.703 - 2TET C38 62 2.588 1.919 1.810 - 2TET C39 63 2.517 2.036 1.824 - 2TET C40 64 2.421 2.063 1.722 - 2TET C41 65 2.537 2.134 1.934 - 2TET N2 66 2.419 2.194 1.978 - 2TET C42 67 2.640 2.241 1.887 - 2TET C43 68 2.132 1.943 1.747 - 2TET C44 69 2.057 1.940 1.871 - 2TET H20 70 1.864 2.211 1.851 - 2TET H21 71 2.007 2.242 1.642 - 2TET H22 72 2.448 1.975 1.349 - 2TET H23 73 2.288 2.049 0.935 - 2TET H24 74 2.227 2.187 1.025 - 2TET H25 75 2.145 2.023 1.040 - 2TET H26 76 2.086 2.141 1.212 - 2TET H27 77 1.986 2.133 1.439 - 2TET H28 78 2.469 1.803 1.512 - 2TET H29 79 2.634 1.746 1.687 - 2TET H30 80 2.665 1.896 1.883 - 2TET H31 81 2.360 2.154 1.715 - 2TET H32 82 2.577 2.076 2.019 - 2TET H33 83 2.337 2.193 1.917 - 2TET H34 84 2.637 2.333 1.947 - 2TET H35 85 2.628 2.265 1.781 - 2TET H36 86 2.742 2.204 1.900 - 2TET H37 87 2.198 1.864 1.713 - 2TET H38 88 2.075 1.853 1.935 - 3TET C45 89 2.405 2.248 2.109 - 3TET O5 90 2.498 2.245 2.189 - 3TET C46 91 2.276 2.306 2.152 - 3TET C47 92 2.161 2.294 2.070 - 3TET C48 93 2.044 2.343 2.111 - 3TET C49 94 2.030 2.408 2.240 - 3TET C50 95 1.903 2.468 2.284 - 3TET C51 96 1.861 2.488 2.414 - 3TET C52 97 1.742 2.563 2.431 - 3TET C53 98 1.672 2.622 2.332 - 3TET O6 99 1.564 2.705 2.354 - 3TET C54 100 1.476 2.690 2.462 - 3TET C55 101 1.722 2.606 2.203 - 3TET C56 102 1.826 2.524 2.176 - 3TET C57 103 1.919 2.413 2.530 - 3TET C58 104 1.948 2.474 2.649 - 3TET C59 105 1.997 2.401 2.761 - 3TET C60 106 2.008 2.261 2.754 - 3TET C61 107 1.988 2.197 2.632 - 3TET C62 108 1.944 2.275 2.523 - 3TET C63 109 2.012 2.049 2.621 - 3TET N3 110 2.123 2.017 2.534 - 3TET C64 111 1.893 1.974 2.550 - 3TET C65 112 2.141 2.417 2.321 - 3TET C66 113 2.267 2.364 2.281 - 3TET H39 114 2.170 2.251 1.971 - 3TET H40 115 1.957 2.334 2.047 - 3TET H41 116 1.703 2.573 2.532 - 3TET H42 117 1.458 2.585 2.489 - 3TET H43 118 1.379 2.737 2.443 - 3TET H44 119 1.526 2.729 2.551 - 3TET H45 120 1.666 2.649 2.120 - 3TET H46 121 1.851 2.512 2.071 - 3TET H47 122 1.922 2.575 2.677 - 3TET H48 123 2.004 2.456 2.854 - 3TET H49 124 2.048 2.195 2.831 - 3TET H50 125 1.927 2.233 2.425 - 3TET H51 126 2.030 2.005 2.720 - 3TET H52 127 2.115 2.026 2.432 - 3TET H53 128 1.901 1.982 2.441 - 3TET H54 129 1.794 2.010 2.577 - 3TET H55 130 1.898 1.867 2.571 - 3TET H56 131 2.149 2.462 2.420 - 3TET H57 132 2.354 2.368 2.344 - 4TET C67 133 2.253 1.986 2.582 - 4TET O7 134 2.269 1.978 2.704 - 4TET C68 135 2.359 1.934 2.481 - 4TET C69 136 2.346 1.964 2.344 - 4TET C70 137 2.432 1.911 2.251 - 4TET C71 138 2.542 1.836 2.289 - 4TET C72 139 2.624 1.756 2.193 - 4TET C73 140 2.763 1.773 2.192 - 4TET C74 141 2.844 1.703 2.099 - 4TET C75 142 2.781 1.632 2.003 - 4TET O8 143 2.857 1.568 1.908 - 4TET C76 144 2.935 1.647 1.813 - 4TET C77 145 2.645 1.620 2.003 - 4TET C78 146 2.559 1.678 2.097 - 4TET C79 147 2.839 1.856 2.282 - 4TET C80 148 2.942 1.806 2.363 - 4TET C81 149 2.995 1.896 2.457 - 4TET C82 150 2.965 2.031 2.460 - 4TET C83 151 2.862 2.078 2.379 - 4TET C84 152 2.797 1.987 2.291 - 4TET C85 153 2.821 2.227 2.388 - 4TET N4 154 2.682 2.237 2.429 - 4TET C86 155 2.828 2.290 2.247 - 4TET C87 156 2.558 1.807 2.427 - 4TET C88 157 2.470 1.860 2.517 - 4TET H58 158 2.268 2.030 2.307 - 4TET H59 159 2.413 1.938 2.148 - 4TET H60 160 2.952 1.709 2.105 - 4TET H61 161 2.948 1.581 1.726 - 4TET H62 162 3.036 1.670 1.844 - 4TET H63 163 2.889 1.743 1.789 - 4TET H64 164 2.601 1.561 1.924 - 4TET H65 165 2.452 1.670 2.089 - 4TET H66 166 2.968 1.700 2.357 - 4TET H67 167 3.071 1.861 2.526 - 4TET H68 168 3.021 2.096 2.526 - 4TET H69 169 2.712 2.023 2.233 - 4TET H70 170 2.894 2.279 2.451 - 4TET H71 171 2.608 2.253 2.360 - 4TET H72 172 2.928 2.277 2.206 - 4TET H73 173 2.808 2.398 2.249 - 4TET H74 174 2.762 2.245 2.173 - 4TET H75 175 2.639 1.738 2.451 - 4TET H76 176 2.485 1.829 2.620 - 5CAP C89 177 1.810 2.350 1.389 - 5CAP O9 178 1.722 2.299 1.493 - 5CAP H77 179 1.779 2.320 1.289 - 5CAP H78 180 1.913 2.322 1.414 - 5CAP H79 181 1.810 2.460 1.393 - 6CAP C90 182 2.439 2.251 2.794 - 6CAP C91 183 2.463 2.372 2.697 - 6CAP C92 184 2.547 2.483 2.771 - 6CAP C93 185 2.343 2.434 2.652 - 6CAP O10 186 2.520 2.316 2.573 - 6CAP C94 187 2.648 2.275 2.555 - 6CAP O11 188 2.730 2.278 2.647 - 6CAP H80 189 2.411 2.154 2.752 - 6CAP H81 190 2.368 2.272 2.874 - 6CAP H82 191 2.533 2.230 2.845 - 6CAP H83 192 2.644 2.450 2.807 - 6CAP H84 193 2.493 2.531 2.852 - 6CAP H85 194 2.570 2.563 2.699 - 6CAP H86 195 2.351 2.500 2.564 - 6CAP H87 196 2.267 2.358 2.635 - 6CAP H88 197 2.299 2.490 2.736 - 4.35338 4.35338 4.35338 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290000.0 - 197 - 1TET C1 1 1.997 2.527 1.901 - 1TET O1 2 2.079 2.449 1.850 - 1TET C2 3 1.860 2.489 1.874 - 1TET C3 4 1.817 2.402 1.780 - 1TET C4 5 1.683 2.363 1.761 - 1TET C5 6 1.587 2.419 1.842 - 1TET C6 7 1.444 2.384 1.829 - 1TET C7 8 1.376 2.342 1.938 - 1TET C8 9 1.243 2.301 1.919 - 1TET C9 10 1.184 2.308 1.792 - 1TET O2 11 1.064 2.248 1.777 - 1TET C10 12 1.074 2.112 1.718 - 1TET C11 13 1.255 2.364 1.684 - 1TET C12 14 1.383 2.401 1.702 - 1TET C13 15 1.439 2.321 2.072 - 1TET C14 16 1.387 2.397 2.173 - 1TET C15 17 1.428 2.382 2.302 - 1TET C16 18 1.530 2.296 2.329 - 1TET C17 19 1.589 2.211 2.231 - 1TET C18 20 1.536 2.221 2.102 - 1TET C19 21 1.681 2.099 2.271 - 1TET N1 22 1.772 2.092 2.157 - 1TET C20 23 1.603 1.972 2.289 - 1TET C21 24 1.633 2.519 1.937 - 1TET C22 25 1.765 2.557 1.942 - 1TET H1 26 1.894 2.353 1.720 - 1TET H2 27 1.654 2.297 1.680 - 1TET H3 28 1.190 2.253 2.001 - 1TET H4 29 0.987 2.053 1.751 - 1TET H5 30 1.163 2.057 1.750 - 1TET H6 31 1.078 2.120 1.609 - 1TET H7 32 1.214 2.375 1.584 - 1TET H8 33 1.440 2.441 1.618 - 1TET H9 34 1.304 2.463 2.151 - 1TET H10 35 1.376 2.435 2.380 - 1TET H11 36 1.563 2.289 2.433 - 1TET H12 37 1.544 2.139 2.032 - 1TET H13 38 1.734 2.118 2.364 - 1TET H14 39 1.737 2.140 2.073 - 1TET H15 40 1.666 1.888 2.321 - 1TET H16 41 1.549 1.947 2.197 - 1TET H17 42 1.535 1.985 2.373 - 1TET H18 43 1.554 2.572 1.990 - 1TET H19 44 1.792 2.642 2.006 - 2TET C23 45 1.882 2.016 2.134 - 2TET O3 46 1.924 1.948 2.232 - 2TET C24 47 1.940 2.001 1.995 - 2TET C25 48 1.878 2.062 1.878 - 2TET C26 49 1.925 2.039 1.748 - 2TET C27 50 2.040 1.964 1.722 - 2TET C28 51 2.081 1.949 1.577 - 2TET C29 52 2.218 1.958 1.545 - 2TET C30 53 2.256 1.936 1.410 - 2TET C31 54 2.163 1.910 1.308 - 2TET O4 55 2.221 1.876 1.188 - 2TET C32 56 2.146 1.890 1.070 - 2TET C33 57 2.024 1.903 1.340 - 2TET C34 58 1.981 1.916 1.471 - 2TET C35 59 2.331 1.982 1.637 - 2TET C36 60 2.444 1.910 1.633 - 2TET C37 61 2.552 1.948 1.718 - 2TET C38 62 2.542 2.057 1.804 - 2TET C39 63 2.420 2.128 1.809 - 2TET C40 64 2.323 2.094 1.721 - 2TET C41 65 2.410 2.243 1.903 - 2TET N2 66 2.299 2.247 1.990 - 2TET C42 67 2.414 2.375 1.822 - 2TET C43 68 2.094 1.899 1.833 - 2TET C44 69 2.048 1.918 1.961 - 2TET H20 70 1.790 2.123 1.892 - 2TET H21 71 1.866 2.079 1.666 - 2TET H22 72 2.363 1.934 1.393 - 2TET H23 73 2.089 1.983 1.084 - 2TET H24 74 2.085 1.800 1.059 - 2TET H25 75 2.212 1.910 0.987 - 2TET H26 76 1.952 1.880 1.262 - 2TET H27 77 1.878 1.899 1.501 - 2TET H28 78 2.459 1.818 1.579 - 2TET H29 79 2.649 1.899 1.722 - 2TET H30 80 2.621 2.085 1.873 - 2TET H31 81 2.237 2.160 1.720 - 2TET H32 82 2.496 2.233 1.971 - 2TET H33 83 2.203 2.253 1.956 - 2TET H34 84 2.491 2.377 1.745 - 2TET H35 85 2.445 2.459 1.884 - 2TET H36 86 2.325 2.384 1.759 - 2TET H37 87 2.181 1.837 1.816 - 2TET H38 88 2.095 1.857 2.037 - 3TET C45 89 2.309 2.273 2.126 - 3TET O5 90 2.418 2.287 2.181 - 3TET C46 91 2.181 2.315 2.198 - 3TET C47 92 2.056 2.304 2.145 - 3TET C48 93 1.943 2.350 2.220 - 3TET C49 94 1.954 2.399 2.348 - 3TET C50 95 1.840 2.446 2.426 - 3TET C51 96 1.806 2.421 2.559 - 3TET C52 97 1.695 2.493 2.622 - 3TET C53 98 1.631 2.588 2.551 - 3TET O6 99 1.521 2.650 2.613 - 3TET C54 100 1.438 2.738 2.538 - 3TET C55 101 1.661 2.607 2.418 - 3TET C56 102 1.765 2.541 2.360 - 3TET C57 103 1.890 2.320 2.638 - 3TET C58 104 1.921 2.353 2.771 - 3TET C59 105 1.988 2.261 2.857 - 3TET C60 106 2.015 2.132 2.814 - 3TET C61 107 1.979 2.098 2.679 - 3TET C62 108 1.917 2.189 2.593 - 3TET C63 109 2.016 1.960 2.630 - 3TET N3 110 2.118 1.970 2.525 - 3TET C64 111 1.888 1.884 2.586 - 3TET C65 112 2.084 2.404 2.401 - 3TET C66 113 2.196 2.374 2.323 - 3TET H39 114 2.040 2.257 2.048 - 3TET H40 115 1.846 2.348 2.170 - 3TET H41 116 1.672 2.476 2.727 - 3TET H42 117 1.490 2.821 2.491 - 3TET H43 118 1.370 2.781 2.612 - 3TET H44 119 1.380 2.694 2.457 - 3TET H45 120 1.601 2.680 2.364 - 3TET H46 121 1.797 2.573 2.260 - 3TET H47 122 1.894 2.449 2.815 - 3TET H48 123 2.024 2.299 2.952 - 3TET H49 124 2.057 2.060 2.882 - 3TET H50 125 1.898 2.173 2.488 - 3TET H51 126 2.056 1.896 2.709 - 3TET H52 127 2.084 1.999 2.432 - 3TET H53 128 1.915 1.779 2.575 - 3TET H54 129 1.862 1.919 2.486 - 3TET H55 130 1.807 1.887 2.661 - 3TET H56 131 2.092 2.436 2.505 - 3TET H57 132 2.289 2.387 2.378 - 4TET C67 133 2.251 1.972 2.536 - 4TET O7 134 2.295 1.982 2.652 - 4TET C68 135 2.334 1.927 2.425 - 4TET C69 136 2.298 1.948 2.290 - 4TET C70 137 2.379 1.907 2.181 - 4TET C71 138 2.508 1.855 2.200 - 4TET C72 139 2.588 1.812 2.086 - 4TET C73 140 2.726 1.825 2.079 - 4TET C74 141 2.804 1.761 1.974 - 4TET C75 142 2.747 1.681 1.881 - 4TET O8 143 2.819 1.639 1.769 - 4TET C76 144 2.756 1.534 1.694 - 4TET C77 145 2.604 1.661 1.892 - 4TET C78 146 2.528 1.728 1.998 - 4TET C79 147 2.806 1.912 2.174 - 4TET C80 148 2.916 1.864 2.247 - 4TET C81 149 2.987 1.956 2.331 - 4TET C82 150 2.951 2.095 2.333 - 4TET C83 151 2.839 2.136 2.259 - 4TET C84 152 2.769 2.050 2.180 - 4TET C85 153 2.798 2.283 2.259 - 4TET N4 154 2.673 2.293 2.333 - 4TET C86 155 2.783 2.337 2.118 - 4TET C87 156 2.545 1.830 2.331 - 4TET C88 157 2.457 1.858 2.439 - 4TET H58 158 2.203 1.998 2.274 - 4TET H59 159 2.353 1.926 2.077 - 4TET H60 160 2.912 1.770 1.973 - 4TET H61 161 2.830 1.480 1.635 - 4TET H62 162 2.679 1.569 1.625 - 4TET H63 163 2.713 1.465 1.767 - 4TET H64 164 2.553 1.583 1.834 - 4TET H65 165 2.422 1.704 2.003 - 4TET H66 166 2.959 1.765 2.240 - 4TET H67 167 3.079 1.920 2.376 - 4TET H68 168 3.017 2.164 2.384 - 4TET H69 169 2.684 2.081 2.120 - 4TET H70 170 2.879 2.336 2.311 - 4TET H71 171 2.586 2.280 2.280 - 4TET H72 172 2.725 2.430 2.118 - 4TET H73 173 2.727 2.275 2.048 - 4TET H74 174 2.884 2.357 2.083 - 4TET H75 175 2.634 1.771 2.344 - 4TET H76 176 2.490 1.831 2.539 - 5CAP C89 177 2.166 2.671 1.995 - 5CAP O9 178 2.028 2.630 1.984 - 5CAP H77 179 2.164 2.770 2.041 - 5CAP H78 180 2.228 2.683 1.905 - 5CAP H79 181 2.226 2.605 2.057 - 6CAP C90 182 2.354 2.332 2.657 - 6CAP C91 183 2.508 2.347 2.650 - 6CAP C92 184 2.562 2.238 2.743 - 6CAP C93 185 2.555 2.478 2.694 - 6CAP O10 186 2.545 2.326 2.507 - 6CAP C94 187 2.670 2.321 2.470 - 6CAP O11 188 2.774 2.350 2.529 - 6CAP H80 189 2.318 2.249 2.595 - 6CAP H81 190 2.311 2.422 2.615 - 6CAP H82 191 2.317 2.318 2.759 - 6CAP H83 192 2.509 2.234 2.838 - 6CAP H84 193 2.668 2.255 2.763 - 6CAP H85 194 2.540 2.140 2.698 - 6CAP H86 195 2.662 2.492 2.678 - 6CAP H87 196 2.499 2.565 2.659 - 6CAP H88 197 2.545 2.479 2.803 - 4.34987 4.34987 4.34987 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 0.0 - 197 - 1TET C1 1 1.944 2.331 1.691 - 1TET O1 2 2.042 2.331 1.761 - 1TET C2 3 1.811 2.348 1.756 - 1TET C3 4 1.697 2.316 1.678 - 1TET C4 5 1.570 2.329 1.739 - 1TET C5 6 1.562 2.379 1.869 - 1TET C6 7 1.426 2.408 1.917 - 1TET C7 8 1.381 2.378 2.049 - 1TET C8 9 1.256 2.413 2.086 - 1TET C9 10 1.166 2.482 2.001 - 1TET O2 11 1.041 2.508 2.043 - 1TET C10 12 0.968 2.621 1.993 - 1TET C11 13 1.216 2.515 1.874 - 1TET C12 14 1.339 2.476 1.831 - 1TET C13 15 1.462 2.301 2.150 - 1TET C14 16 1.458 2.340 2.289 - 1TET C15 17 1.529 2.266 2.386 - 1TET C16 18 1.602 2.151 2.354 - 1TET C17 19 1.598 2.110 2.224 - 1TET C18 20 1.532 2.184 2.121 - 1TET C19 21 1.660 1.975 2.192 - 1TET N1 22 1.750 1.989 2.080 - 1TET C20 23 1.544 1.878 2.163 - 1TET C21 24 1.673 2.421 1.938 - 1TET C22 25 1.800 2.409 1.883 - 1TET H1 26 1.697 2.275 1.577 - 1TET H2 27 1.482 2.318 1.677 - 1TET H3 28 1.223 2.379 2.184 - 1TET H4 29 1.038 2.699 1.959 - 1TET H5 30 0.902 2.668 2.068 - 1TET H6 31 0.913 2.582 1.906 - 1TET H7 32 1.149 2.559 1.801 - 1TET H8 33 1.366 2.509 1.731 - 1TET H9 34 1.399 2.425 2.321 - 1TET H10 35 1.524 2.303 2.487 - 1TET H11 36 1.648 2.091 2.432 - 1TET H12 37 1.530 2.144 2.020 - 1TET H13 38 1.712 1.935 2.279 - 1TET H14 39 1.712 1.993 1.986 - 1TET H15 40 1.475 1.863 2.246 - 1TET H16 41 1.588 1.782 2.134 - 1TET H17 42 1.479 1.914 2.083 - 1TET H18 43 1.653 2.471 2.033 - 1TET H19 44 1.884 2.448 1.941 - 2TET C23 45 1.892 1.986 2.080 - 2TET O3 46 1.955 1.981 2.186 - 2TET C24 47 1.962 1.983 1.952 - 2TET C25 48 1.903 2.018 1.833 - 2TET C26 49 1.963 1.989 1.713 - 2TET C27 50 2.089 1.931 1.701 - 2TET C28 51 2.157 1.902 1.570 - 2TET C29 52 2.294 1.923 1.547 - 2TET C30 53 2.342 1.901 1.414 - 2TET C31 54 2.265 1.838 1.319 - 2TET O4 55 2.320 1.817 1.193 - 2TET C32 56 2.245 1.767 1.079 - 2TET C33 57 2.132 1.810 1.352 - 2TET C34 58 2.073 1.840 1.473 - 2TET C35 59 2.388 1.998 1.636 - 2TET C36 60 2.521 1.953 1.645 - 2TET C37 61 2.612 2.016 1.735 - 2TET C38 62 2.572 2.122 1.814 - 2TET C39 63 2.442 2.171 1.802 - 2TET C40 64 2.356 2.112 1.706 - 2TET C41 65 2.396 2.295 1.871 - 2TET N2 66 2.271 2.281 1.948 - 2TET C42 67 2.374 2.400 1.766 - 2TET C43 68 2.156 1.911 1.827 - 2TET C44 69 2.092 1.933 1.952 - 2TET H20 70 1.803 2.061 1.838 - 2TET H21 71 1.908 2.021 1.625 - 2TET H22 72 2.442 1.927 1.383 - 2TET H23 73 2.207 1.666 1.096 - 2TET H24 74 2.311 1.777 0.991 - 2TET H25 75 2.166 1.834 1.045 - 2TET H26 76 2.065 1.767 1.278 - 2TET H27 77 1.966 1.830 1.487 - 2TET H28 78 2.551 1.864 1.590 - 2TET H29 79 2.710 1.974 1.749 - 2TET H30 80 2.647 2.167 1.879 - 2TET H31 81 2.258 2.152 1.685 - 2TET H32 82 2.480 2.330 1.932 - 2TET H33 83 2.187 2.312 1.900 - 2TET H34 84 2.464 2.400 1.703 - 2TET H35 85 2.356 2.495 1.816 - 2TET H36 86 2.285 2.387 1.704 - 2TET H37 87 2.252 1.861 1.836 - 2TET H38 88 2.146 1.905 2.042 - 3TET C45 89 2.273 2.282 2.084 - 3TET O5 90 2.379 2.263 2.143 - 3TET C46 91 2.153 2.318 2.161 - 3TET C47 92 2.022 2.306 2.115 - 3TET C48 93 1.914 2.336 2.195 - 3TET C49 94 1.937 2.409 2.316 - 3TET C50 95 1.835 2.472 2.392 - 3TET C51 96 1.809 2.459 2.533 - 3TET C52 97 1.704 2.533 2.594 - 3TET C53 98 1.620 2.617 2.521 - 3TET O6 99 1.524 2.678 2.595 - 3TET C54 100 1.437 2.768 2.522 - 3TET C55 101 1.643 2.627 2.380 - 3TET C56 102 1.748 2.556 2.317 - 3TET C57 103 1.883 2.364 2.619 - 3TET C58 104 1.912 2.397 2.752 - 3TET C59 105 1.979 2.304 2.826 - 3TET C60 106 2.014 2.179 2.779 - 3TET C61 107 1.971 2.143 2.646 - 3TET C62 108 1.907 2.235 2.568 - 3TET C63 109 1.995 2.002 2.591 - 3TET N3 110 2.120 2.004 2.504 - 3TET C64 111 1.882 1.937 2.518 - 3TET C65 112 2.067 2.413 2.367 - 3TET C66 113 2.177 2.370 2.290 - 3TET H39 114 2.011 2.266 2.015 - 3TET H40 115 1.815 2.312 2.158 - 3TET H41 116 1.674 2.519 2.698 - 3TET H42 117 1.497 2.844 2.472 - 3TET H43 118 1.376 2.820 2.596 - 3TET H44 119 1.380 2.707 2.452 - 3TET H45 120 1.584 2.687 2.311 - 3TET H46 121 1.763 2.568 2.210 - 3TET H47 122 1.891 2.496 2.790 - 3TET H48 123 2.008 2.328 2.928 - 3TET H49 124 2.076 2.113 2.838 - 3TET H50 125 1.874 2.201 2.470 - 3TET H51 126 2.011 1.931 2.673 - 3TET H52 127 2.126 2.069 2.426 - 3TET H53 128 1.787 1.952 2.571 - 3TET H54 129 1.894 1.827 2.521 - 3TET H55 130 1.869 1.972 2.415 - 3TET H56 131 2.091 2.438 2.469 - 3TET H57 132 2.277 2.386 2.329 - 4TET C67 133 2.239 1.944 2.533 - 4TET O7 134 2.247 1.875 2.632 - 4TET C68 135 2.338 1.934 2.422 - 4TET C69 136 2.315 1.976 2.292 - 4TET C70 137 2.403 1.940 2.186 - 4TET C71 138 2.526 1.879 2.213 - 4TET C72 139 2.623 1.855 2.100 - 4TET C73 140 2.747 1.911 2.086 - 4TET C74 141 2.833 1.858 1.988 - 4TET C75 142 2.791 1.758 1.896 - 4TET O8 143 2.886 1.712 1.807 - 4TET C76 144 2.837 1.642 1.689 - 4TET C77 145 2.663 1.713 1.899 - 4TET C78 146 2.582 1.754 2.001 - 4TET C79 147 2.798 2.012 2.187 - 4TET C80 148 2.920 1.994 2.253 - 4TET C81 149 2.967 2.083 2.355 - 4TET C82 150 2.879 2.188 2.391 - 4TET C83 151 2.761 2.209 2.325 - 4TET C84 152 2.722 2.124 2.222 - 4TET C85 153 2.672 2.326 2.362 - 4TET N4 154 2.540 2.276 2.396 - 4TET C86 155 2.665 2.425 2.248 - 4TET C87 156 2.557 1.854 2.345 - 4TET C88 157 2.466 1.877 2.450 - 4TET H58 158 2.232 2.040 2.264 - 4TET H59 159 2.387 1.976 2.085 - 4TET H60 160 2.932 1.901 1.977 - 4TET H61 161 2.810 1.541 1.721 - 4TET H62 162 2.921 1.626 1.622 - 4TET H63 163 2.749 1.685 1.638 - 4TET H64 164 2.621 1.646 1.823 - 4TET H65 165 2.479 1.728 2.019 - 4TET H66 166 2.984 1.910 2.224 - 4TET H67 167 3.064 2.071 2.403 - 4TET H68 168 2.917 2.257 2.465 - 4TET H69 169 2.635 2.148 2.162 - 4TET H70 170 2.724 2.380 2.441 - 4TET H71 171 2.472 2.265 2.320 - 4TET H72 172 2.765 2.456 2.215 - 4TET H73 173 2.610 2.514 2.282 - 4TET H74 174 2.615 2.380 2.162 - 4TET H75 175 2.656 1.822 2.377 - 4TET H76 176 2.494 1.848 2.551 - 5CAP C89 177 2.066 2.267 1.496 - 5CAP O9 178 1.939 2.305 1.555 - 5CAP H77 179 2.106 2.175 1.540 - 5CAP H78 180 2.138 2.348 1.511 - 5CAP H79 181 2.051 2.252 1.389 - 6CAP C90 182 2.696 2.262 2.830 - 6CAP C91 183 2.566 2.242 2.758 - 6CAP C92 184 2.456 2.321 2.836 - 6CAP C93 185 2.536 2.085 2.748 - 6CAP O10 186 2.582 2.300 2.623 - 6CAP C94 187 2.496 2.267 2.526 - 6CAP O11 188 2.378 2.246 2.539 - 6CAP H80 189 2.698 2.216 2.929 - 6CAP H81 190 2.716 2.370 2.831 - 6CAP H82 191 2.784 2.222 2.778 - 6CAP H83 192 2.445 2.285 2.938 - 6CAP H84 193 2.360 2.319 2.782 - 6CAP H85 194 2.487 2.426 2.848 - 6CAP H86 195 2.558 2.041 2.846 - 6CAP H87 196 2.430 2.070 2.723 - 6CAP H88 197 2.600 2.042 2.670 - 4.33074 4.33074 4.33074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 2000.0 - 197 - 1TET C1 1 1.836 2.473 1.689 - 1TET O1 2 1.906 2.556 1.743 - 1TET C2 3 1.703 2.433 1.753 - 1TET C3 4 1.624 2.331 1.697 - 1TET C4 5 1.502 2.290 1.756 - 1TET C5 6 1.454 2.363 1.872 - 1TET C6 7 1.325 2.330 1.935 - 1TET C7 8 1.309 2.300 2.076 - 1TET C8 9 1.179 2.293 2.131 - 1TET C9 10 1.065 2.293 2.053 - 1TET O2 11 0.944 2.280 2.115 - 1TET C10 12 0.856 2.193 2.042 - 1TET C11 13 1.084 2.305 1.915 - 1TET C12 14 1.210 2.323 1.858 - 1TET C13 15 1.419 2.289 2.161 - 1TET C14 16 1.429 2.366 2.283 - 1TET C15 17 1.514 2.322 2.388 - 1TET C16 18 1.608 2.229 2.364 - 1TET C17 19 1.613 2.163 2.237 - 1TET C18 20 1.515 2.189 2.140 - 1TET C19 21 1.706 2.045 2.206 - 1TET N1 22 1.786 2.053 2.086 - 1TET C20 23 1.619 1.919 2.197 - 1TET C21 24 1.532 2.473 1.918 - 1TET C22 25 1.654 2.507 1.857 - 1TET H1 26 1.667 2.274 1.616 - 1TET H2 27 1.436 2.212 1.718 - 1TET H3 28 1.167 2.273 2.237 - 1TET H4 29 0.804 2.240 1.958 - 1TET H5 30 0.782 2.156 2.114 - 1TET H6 31 0.908 2.105 2.004 - 1TET H7 32 1.001 2.308 1.845 - 1TET H8 33 1.208 2.340 1.751 - 1TET H9 34 1.356 2.445 2.302 - 1TET H10 35 1.507 2.368 2.486 - 1TET H11 36 1.675 2.201 2.445 - 1TET H12 37 1.516 2.120 2.057 - 1TET H13 38 1.771 2.040 2.293 - 1TET H14 39 1.743 2.082 1.998 - 1TET H15 40 1.546 1.926 2.115 - 1TET H16 41 1.566 1.911 2.291 - 1TET H17 42 1.690 1.836 2.187 - 1TET H18 43 1.504 2.530 2.005 - 1TET H19 44 1.711 2.586 1.905 - 2TET C23 45 1.920 2.003 2.074 - 2TET O3 46 1.974 1.951 2.170 - 2TET C24 47 1.977 2.010 1.939 - 2TET C25 48 1.946 2.109 1.851 - 2TET C26 49 2.007 2.127 1.727 - 2TET C27 50 2.106 2.035 1.685 - 2TET C28 51 2.159 2.041 1.548 - 2TET C29 52 2.296 2.032 1.512 - 2TET C30 53 2.322 2.046 1.375 - 2TET C31 54 2.225 2.049 1.275 - 2TET O4 55 2.251 2.075 1.140 - 2TET C32 56 2.228 1.963 1.056 - 2TET C33 57 2.091 2.054 1.312 - 2TET C34 58 2.063 2.047 1.444 - 2TET C35 59 2.409 2.024 1.606 - 2TET C36 60 2.513 1.925 1.591 - 2TET C37 61 2.608 1.915 1.681 - 2TET C38 62 2.608 2.007 1.791 - 2TET C39 63 2.514 2.103 1.812 - 2TET C40 64 2.407 2.111 1.718 - 2TET C41 65 2.538 2.194 1.926 - 2TET N2 66 2.410 2.239 1.984 - 2TET C42 67 2.612 2.318 1.881 - 2TET C43 68 2.144 1.938 1.775 - 2TET C44 69 2.086 1.922 1.907 - 2TET H20 70 1.868 2.180 1.874 - 2TET H21 71 1.979 2.202 1.654 - 2TET H22 72 2.426 2.055 1.342 - 2TET H23 73 2.312 1.894 1.072 - 2TET H24 74 2.239 1.987 0.950 - 2TET H25 75 2.132 1.911 1.068 - 2TET H26 76 2.013 2.063 1.236 - 2TET H27 77 1.958 2.036 1.468 - 2TET H28 78 2.504 1.866 1.500 - 2TET H29 79 2.685 1.840 1.676 - 2TET H30 80 2.675 2.002 1.877 - 2TET H31 81 2.337 2.194 1.720 - 2TET H32 82 2.602 2.150 2.002 - 2TET H33 83 2.331 2.241 1.920 - 2TET H34 84 2.555 2.376 1.806 - 2TET H35 85 2.707 2.294 1.833 - 2TET H36 86 2.635 2.376 1.969 - 2TET H37 87 2.222 1.863 1.761 - 2TET H38 88 2.117 1.843 1.974 - 3TET C45 89 2.392 2.289 2.111 - 3TET O5 90 2.492 2.288 2.179 - 3TET C46 91 2.264 2.339 2.156 - 3TET C47 92 2.145 2.306 2.081 - 3TET C48 93 2.021 2.354 2.123 - 3TET C49 94 2.013 2.444 2.231 - 3TET C50 95 1.889 2.505 2.271 - 3TET C51 96 1.845 2.509 2.403 - 3TET C52 97 1.719 2.560 2.425 - 3TET C53 98 1.644 2.631 2.324 - 3TET O6 99 1.519 2.693 2.340 - 3TET C54 100 1.462 2.702 2.466 - 3TET C55 101 1.703 2.646 2.196 - 3TET C56 102 1.820 2.574 2.164 - 3TET C57 103 1.916 2.449 2.516 - 3TET C58 104 1.944 2.534 2.627 - 3TET C59 105 2.002 2.470 2.742 - 3TET C60 106 2.031 2.332 2.745 - 3TET C61 107 2.012 2.252 2.631 - 3TET C62 108 1.955 2.316 2.517 - 3TET C63 109 2.045 2.102 2.643 - 3TET N3 110 2.137 2.070 2.543 - 3TET C64 111 1.913 2.017 2.627 - 3TET C65 112 2.135 2.470 2.304 - 3TET C66 113 2.254 2.416 2.273 - 3TET H39 114 2.147 2.245 1.991 - 3TET H40 115 1.929 2.325 2.077 - 3TET H41 116 1.685 2.562 2.527 - 3TET H42 117 1.431 2.598 2.481 - 3TET H43 118 1.373 2.765 2.464 - 3TET H44 119 1.521 2.742 2.550 - 3TET H45 120 1.648 2.700 2.120 - 3TET H46 121 1.860 2.586 2.064 - 3TET H47 122 1.919 2.638 2.626 - 3TET H48 123 2.042 2.522 2.829 - 3TET H49 124 2.081 2.279 2.824 - 3TET H50 125 1.930 2.257 2.429 - 3TET H51 126 2.082 2.074 2.742 - 3TET H52 127 2.166 2.145 2.482 - 3TET H53 128 1.869 2.033 2.528 - 3TET H54 129 1.846 2.045 2.710 - 3TET H55 130 1.939 1.912 2.641 - 3TET H56 131 2.135 2.525 2.399 - 3TET H57 132 2.341 2.435 2.334 - 4TET C67 133 2.221 1.963 2.550 - 4TET O7 134 2.217 1.887 2.644 - 4TET C68 135 2.308 1.930 2.440 - 4TET C69 136 2.287 1.979 2.311 - 4TET C70 137 2.367 1.941 2.200 - 4TET C71 138 2.478 1.854 2.220 - 4TET C72 139 2.558 1.808 2.108 - 4TET C73 140 2.702 1.814 2.106 - 4TET C74 141 2.768 1.760 2.002 - 4TET C75 142 2.698 1.684 1.905 - 4TET O8 143 2.777 1.636 1.810 - 4TET C76 144 2.735 1.536 1.719 - 4TET C77 145 2.562 1.675 1.909 - 4TET C78 146 2.491 1.740 2.007 - 4TET C79 147 2.783 1.872 2.207 - 4TET C80 148 2.895 1.814 2.260 - 4TET C81 149 2.972 1.871 2.363 - 4TET C82 150 2.930 1.997 2.418 - 4TET C83 151 2.820 2.062 2.362 - 4TET C84 152 2.744 1.998 2.260 - 4TET C85 153 2.771 2.183 2.431 - 4TET N4 154 2.627 2.188 2.419 - 4TET C86 155 2.835 2.316 2.385 - 4TET C87 156 2.499 1.809 2.352 - 4TET C88 157 2.422 1.849 2.461 - 4TET H58 158 2.208 2.053 2.297 - 4TET H59 159 2.341 1.978 2.102 - 4TET H60 160 2.874 1.778 1.986 - 4TET H61 161 2.821 1.480 1.684 - 4TET H62 162 2.697 1.580 1.626 - 4TET H63 163 2.660 1.466 1.756 - 4TET H64 164 2.503 1.616 1.838 - 4TET H65 165 2.382 1.751 2.010 - 4TET H66 166 2.929 1.716 2.228 - 4TET H67 167 3.056 1.813 2.401 - 4TET H68 168 2.988 2.037 2.501 - 4TET H69 169 2.658 2.048 2.216 - 4TET H70 170 2.801 2.170 2.535 - 4TET H71 171 2.584 2.204 2.328 - 4TET H72 172 2.796 2.398 2.447 - 4TET H73 173 2.796 2.331 2.283 - 4TET H74 174 2.943 2.319 2.398 - 4TET H75 175 2.587 1.745 2.363 - 4TET H76 176 2.439 1.818 2.564 - 5CAP C89 177 1.994 2.438 1.521 - 5CAP O9 178 1.866 2.408 1.572 - 5CAP H77 179 2.009 2.385 1.427 - 5CAP H78 180 2.073 2.397 1.584 - 5CAP H79 181 2.010 2.546 1.504 - 6CAP C90 182 2.463 2.412 2.748 - 6CAP C91 183 2.528 2.273 2.764 - 6CAP C92 184 2.416 2.163 2.796 - 6CAP C93 185 2.620 2.277 2.889 - 6CAP O10 186 2.606 2.227 2.645 - 6CAP C94 187 2.554 2.232 2.521 - 6CAP O11 188 2.436 2.253 2.490 - 6CAP H80 189 2.534 2.489 2.719 - 6CAP H81 190 2.424 2.445 2.845 - 6CAP H82 191 2.385 2.420 2.671 - 6CAP H83 192 2.351 2.200 2.877 - 6CAP H84 193 2.466 2.074 2.834 - 6CAP H85 194 2.356 2.137 2.709 - 6CAP H86 195 2.707 2.342 2.871 - 6CAP H87 196 2.561 2.306 2.976 - 6CAP H88 197 2.655 2.174 2.899 - 4.35654 4.35654 4.35654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 4000.0 - 197 - 1TET C1 1 1.686 2.316 1.522 - 1TET O1 2 1.775 2.375 1.583 - 1TET C2 3 1.577 2.275 1.615 - 1TET C3 4 1.511 2.152 1.604 - 1TET C4 5 1.403 2.126 1.690 - 1TET C5 6 1.355 2.218 1.783 - 1TET C6 7 1.232 2.190 1.865 - 1TET C7 8 1.221 2.208 2.006 - 1TET C8 9 1.098 2.186 2.058 - 1TET C9 10 0.990 2.132 1.994 - 1TET O2 11 0.882 2.109 2.074 - 1TET C10 12 0.798 1.997 2.043 - 1TET C11 13 0.996 2.110 1.857 - 1TET C12 14 1.121 2.142 1.796 - 1TET C13 15 1.330 2.260 2.085 - 1TET C14 16 1.322 2.386 2.142 - 1TET C15 17 1.434 2.434 2.218 - 1TET C16 18 1.546 2.358 2.234 - 1TET C17 19 1.555 2.230 2.177 - 1TET C18 20 1.446 2.181 2.098 - 1TET C19 21 1.679 2.148 2.203 - 1TET N1 22 1.758 2.138 2.082 - 1TET C20 23 1.640 2.008 2.259 - 1TET C21 24 1.418 2.339 1.786 - 1TET C22 25 1.533 2.371 1.706 - 1TET H1 26 1.530 2.092 1.515 - 1TET H2 27 1.351 2.032 1.676 - 1TET H3 28 1.077 2.209 2.162 - 1TET H4 29 0.856 1.908 2.018 - 1TET H5 30 0.738 2.017 1.954 - 1TET H6 31 0.726 1.961 2.117 - 1TET H7 32 0.916 2.075 1.793 - 1TET H8 33 1.132 2.129 1.688 - 1TET H9 34 1.233 2.447 2.137 - 1TET H10 35 1.414 2.535 2.255 - 1TET H11 36 1.633 2.394 2.287 - 1TET H12 37 1.470 2.086 2.050 - 1TET H13 38 1.734 2.204 2.278 - 1TET H14 39 1.707 2.137 1.993 - 1TET H15 40 1.731 1.959 2.292 - 1TET H16 41 1.583 1.949 2.187 - 1TET H17 42 1.583 2.024 2.352 - 1TET H18 43 1.385 2.424 1.845 - 1TET H19 44 1.575 2.471 1.713 - 2TET C23 45 1.889 2.088 2.074 - 2TET O3 46 1.950 2.053 2.176 - 2TET C24 47 1.963 2.098 1.946 - 2TET C25 48 1.938 2.199 1.855 - 2TET C26 49 2.009 2.203 1.736 - 2TET C27 50 2.112 2.114 1.707 - 2TET C28 51 2.168 2.108 1.570 - 2TET C29 52 2.314 2.097 1.543 - 2TET C30 53 2.351 2.101 1.405 - 2TET C31 54 2.256 2.125 1.305 - 2TET O4 55 2.291 2.134 1.171 - 2TET C32 56 2.416 2.192 1.138 - 2TET C33 57 2.119 2.130 1.333 - 2TET C34 58 2.081 2.124 1.467 - 2TET C35 59 2.416 2.086 1.643 - 2TET C36 60 2.500 1.970 1.652 - 2TET C37 61 2.587 1.951 1.752 - 2TET C38 62 2.591 2.041 1.858 - 2TET C39 63 2.518 2.166 1.856 - 2TET C40 64 2.429 2.185 1.745 - 2TET C41 65 2.537 2.268 1.965 - 2TET N2 66 2.412 2.294 2.028 - 2TET C42 67 2.609 2.393 1.927 - 2TET C43 68 2.142 2.020 1.800 - 2TET C44 69 2.069 2.006 1.919 - 2TET H20 70 1.858 2.273 1.861 - 2TET H21 71 1.979 2.270 1.656 - 2TET H22 72 2.459 2.098 1.390 - 2TET H23 73 2.487 2.116 1.171 - 2TET H24 74 2.436 2.284 1.193 - 2TET H25 75 2.422 2.214 1.030 - 2TET H26 76 2.046 2.127 1.252 - 2TET H27 77 1.975 2.129 1.491 - 2TET H28 78 2.501 1.896 1.572 - 2TET H29 79 2.650 1.863 1.752 - 2TET H30 80 2.658 2.020 1.941 - 2TET H31 81 2.370 2.277 1.745 - 2TET H32 82 2.596 2.217 2.041 - 2TET H33 83 2.327 2.284 1.971 - 2TET H34 84 2.624 2.460 2.011 - 2TET H35 85 2.547 2.445 1.854 - 2TET H36 86 2.708 2.371 1.884 - 2TET H37 87 2.222 1.948 1.784 - 2TET H38 88 2.095 1.928 1.990 - 3TET C45 89 2.398 2.331 2.164 - 3TET O5 90 2.490 2.321 2.239 - 3TET C46 91 2.268 2.395 2.208 - 3TET C47 92 2.149 2.382 2.133 - 3TET C48 93 2.028 2.444 2.179 - 3TET C49 94 2.029 2.521 2.295 - 3TET C50 95 1.899 2.579 2.342 - 3TET C51 96 1.849 2.560 2.475 - 3TET C52 97 1.723 2.618 2.510 - 3TET C53 98 1.654 2.693 2.421 - 3TET O6 99 1.538 2.748 2.469 - 3TET C54 100 1.487 2.868 2.402 - 3TET C55 101 1.709 2.725 2.297 - 3TET C56 102 1.831 2.663 2.257 - 3TET C57 103 1.908 2.479 2.576 - 3TET C58 104 1.928 2.529 2.706 - 3TET C59 105 1.975 2.436 2.807 - 3TET C60 106 1.994 2.302 2.774 - 3TET C61 107 1.970 2.256 2.647 - 3TET C62 108 1.931 2.338 2.552 - 3TET C63 109 1.992 2.107 2.619 - 3TET N3 110 2.092 2.094 2.514 - 3TET C64 111 1.856 2.053 2.561 - 3TET C65 112 2.138 2.521 2.373 - 3TET C66 113 2.257 2.463 2.330 - 3TET H39 114 2.142 2.323 2.040 - 3TET H40 115 1.941 2.426 2.117 - 3TET H41 116 1.683 2.603 2.610 - 3TET H42 117 1.453 2.851 2.299 - 3TET H43 118 1.558 2.951 2.410 - 3TET H44 119 1.396 2.892 2.458 - 3TET H45 120 1.667 2.789 2.219 - 3TET H46 121 1.864 2.690 2.158 - 3TET H47 122 1.905 2.633 2.725 - 3TET H48 123 2.001 2.471 2.907 - 3TET H49 124 2.027 2.241 2.857 - 3TET H50 125 1.915 2.313 2.448 - 3TET H51 126 2.015 2.052 2.712 - 3TET H52 127 2.053 2.109 2.420 - 3TET H53 128 1.773 2.066 2.631 - 3TET H54 129 1.874 1.946 2.541 - 3TET H55 130 1.831 2.109 2.471 - 3TET H56 131 2.126 2.565 2.472 - 3TET H57 132 2.341 2.464 2.399 - 4TET C67 133 2.221 2.064 2.533 - 4TET O7 134 2.252 2.068 2.648 - 4TET C68 135 2.307 2.010 2.427 - 4TET C69 136 2.271 2.020 2.292 - 4TET C70 137 2.359 1.959 2.195 - 4TET C71 138 2.474 1.885 2.229 - 4TET C72 139 2.551 1.801 2.131 - 4TET C73 140 2.690 1.788 2.123 - 4TET C74 141 2.755 1.709 2.027 - 4TET C75 142 2.675 1.640 1.932 - 4TET O8 143 2.736 1.554 1.844 - 4TET C76 144 2.690 1.417 1.849 - 4TET C77 145 2.540 1.661 1.928 - 4TET C78 146 2.478 1.744 2.031 - 4TET C79 147 2.774 1.851 2.226 - 4TET C80 148 2.861 1.774 2.303 - 4TET C81 149 2.938 1.828 2.409 - 4TET C82 150 2.927 1.962 2.440 - 4TET C83 151 2.851 2.042 2.356 - 4TET C84 152 2.773 1.990 2.251 - 4TET C85 153 2.845 2.191 2.390 - 4TET N4 154 2.719 2.229 2.447 - 4TET C86 155 2.873 2.275 2.264 - 4TET C87 156 2.504 1.877 2.364 - 4TET C88 157 2.429 1.946 2.461 - 4TET H58 158 2.182 2.074 2.263 - 4TET H59 159 2.328 1.978 2.092 - 4TET H60 160 2.863 1.708 2.028 - 4TET H61 161 2.651 1.394 1.750 - 4TET H62 162 2.616 1.403 1.929 - 4TET H63 163 2.768 1.345 1.873 - 4TET H64 164 2.489 1.620 1.842 - 4TET H65 165 2.369 1.749 2.023 - 4TET H66 166 2.867 1.669 2.275 - 4TET H67 167 2.994 1.757 2.469 - 4TET H68 168 2.986 2.006 2.520 - 4TET H69 169 2.715 2.053 2.185 - 4TET H70 170 2.925 2.216 2.460 - 4TET H71 171 2.637 2.243 2.387 - 4TET H72 172 2.792 2.268 2.191 - 4TET H73 173 2.966 2.231 2.226 - 4TET H74 174 2.890 2.379 2.292 - 4TET H75 175 2.585 1.818 2.405 - 4TET H76 176 2.460 1.939 2.564 - 5CAP C89 177 1.793 2.326 1.309 - 5CAP O9 178 1.686 2.278 1.393 - 5CAP H77 179 1.885 2.352 1.363 - 5CAP H78 180 1.765 2.412 1.247 - 5CAP H79 181 1.821 2.248 1.239 - 6CAP C90 182 2.884 2.055 2.844 - 6CAP C91 183 2.758 2.127 2.794 - 6CAP C92 184 2.750 2.251 2.886 - 6CAP C93 185 2.640 2.032 2.805 - 6CAP O10 186 2.793 2.163 2.659 - 6CAP C94 187 2.694 2.222 2.582 - 6CAP O11 188 2.599 2.283 2.627 - 6CAP H80 189 2.962 2.130 2.864 - 6CAP H81 190 2.923 1.989 2.766 - 6CAP H82 191 2.862 2.004 2.937 - 6CAP H83 192 2.821 2.324 2.846 - 6CAP H84 193 2.769 2.227 2.991 - 6CAP H85 194 2.652 2.299 2.881 - 6CAP H86 195 2.647 1.952 2.731 - 6CAP H87 196 2.633 1.983 2.903 - 6CAP H88 197 2.544 2.080 2.786 - 4.36111 4.36111 4.36111 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 6000.0 - 197 - 1TET C1 1 1.915 2.387 1.737 - 1TET O1 2 1.998 2.432 1.815 - 1TET C2 3 1.771 2.375 1.772 - 1TET C3 4 1.680 2.306 1.689 - 1TET C4 5 1.550 2.284 1.720 - 1TET C5 6 1.495 2.342 1.839 - 1TET C6 7 1.350 2.324 1.878 - 1TET C7 8 1.309 2.315 2.019 - 1TET C8 9 1.173 2.327 2.047 - 1TET C9 10 1.070 2.343 1.952 - 1TET O2 11 0.939 2.360 2.000 - 1TET C10 12 0.833 2.385 1.907 - 1TET C11 13 1.111 2.334 1.819 - 1TET C12 14 1.247 2.325 1.781 - 1TET C13 15 1.400 2.292 2.132 - 1TET C14 16 1.378 2.366 2.246 - 1TET C15 17 1.462 2.348 2.356 - 1TET C16 18 1.569 2.257 2.340 - 1TET C17 19 1.600 2.183 2.225 - 1TET C18 20 1.508 2.200 2.121 - 1TET C19 21 1.712 2.081 2.218 - 1TET N1 22 1.779 2.080 2.086 - 1TET C20 23 1.654 1.941 2.243 - 1TET C21 24 1.576 2.421 1.922 - 1TET C22 25 1.714 2.431 1.898 - 1TET H1 26 1.718 2.264 1.596 - 1TET H2 27 1.488 2.225 1.655 - 1TET H3 28 1.144 2.318 2.150 - 1TET H4 29 0.814 2.296 1.847 - 1TET H5 30 0.865 2.461 1.836 - 1TET H6 31 0.744 2.409 1.965 - 1TET H7 32 1.043 2.339 1.735 - 1TET H8 33 1.274 2.325 1.676 - 1TET H9 34 1.295 2.433 2.262 - 1TET H10 35 1.449 2.413 2.442 - 1TET H11 36 1.637 2.258 2.424 - 1TET H12 37 1.516 2.136 2.034 - 1TET H13 38 1.784 2.122 2.288 - 1TET H14 39 1.732 2.106 2.000 - 1TET H15 40 1.585 1.931 2.326 - 1TET H16 41 1.739 1.873 2.261 - 1TET H17 42 1.606 1.895 2.156 - 1TET H18 43 1.541 2.470 2.012 - 1TET H19 44 1.781 2.496 1.955 - 2TET C23 45 1.905 2.026 2.070 - 2TET O3 46 1.958 1.982 2.170 - 2TET C24 47 1.971 2.023 1.940 - 2TET C25 48 1.910 2.066 1.823 - 2TET C26 49 1.973 2.052 1.698 - 2TET C27 50 2.099 1.991 1.688 - 2TET C28 51 2.160 1.980 1.553 - 2TET C29 52 2.299 2.001 1.534 - 2TET C30 53 2.355 1.981 1.403 - 2TET C31 54 2.281 1.933 1.294 - 2TET O4 55 2.318 1.904 1.164 - 2TET C32 56 2.431 1.972 1.115 - 2TET C33 57 2.143 1.905 1.322 - 2TET C34 58 2.088 1.936 1.444 - 2TET C35 59 2.397 2.037 1.634 - 2TET C36 60 2.518 1.958 1.647 - 2TET C37 61 2.610 1.992 1.744 - 2TET C38 62 2.577 2.098 1.831 - 2TET C39 63 2.467 2.178 1.826 - 2TET C40 64 2.377 2.143 1.720 - 2TET C41 65 2.453 2.297 1.921 - 2TET N2 66 2.332 2.291 1.999 - 2TET C42 67 2.451 2.428 1.846 - 2TET C43 68 2.158 1.944 1.808 - 2TET C44 69 2.097 1.959 1.932 - 2TET H20 70 1.810 2.107 1.836 - 2TET H21 71 1.921 2.091 1.611 - 2TET H22 72 2.457 2.014 1.391 - 2TET H23 73 2.416 2.080 1.129 - 2TET H24 74 2.447 1.949 1.010 - 2TET H25 75 2.517 1.941 1.173 - 2TET H26 76 2.079 1.866 1.242 - 2TET H27 77 1.984 1.908 1.461 - 2TET H28 78 2.530 1.875 1.578 - 2TET H29 79 2.698 1.931 1.754 - 2TET H30 80 2.643 2.114 1.915 - 2TET H31 81 2.282 2.195 1.720 - 2TET H32 82 2.542 2.300 1.985 - 2TET H33 83 2.244 2.319 1.957 - 2TET H34 84 2.387 2.428 1.757 - 2TET H35 85 2.556 2.439 1.822 - 2TET H36 86 2.414 2.505 1.914 - 2TET H37 87 2.252 1.891 1.805 - 2TET H38 88 2.151 1.919 2.017 - 3TET C45 89 2.332 2.276 2.135 - 3TET O5 90 2.435 2.236 2.196 - 3TET C46 91 2.215 2.309 2.211 - 3TET C47 92 2.089 2.324 2.147 - 3TET C48 93 1.969 2.359 2.216 - 3TET C49 94 1.982 2.391 2.354 - 3TET C50 95 1.863 2.452 2.423 - 3TET C51 96 1.826 2.429 2.563 - 3TET C52 97 1.719 2.496 2.615 - 3TET C53 98 1.660 2.601 2.552 - 3TET O6 99 1.561 2.658 2.623 - 3TET C54 100 1.496 2.775 2.568 - 3TET C55 101 1.697 2.630 2.422 - 3TET C56 102 1.802 2.561 2.356 - 3TET C57 103 1.881 2.310 2.643 - 3TET C58 104 1.913 2.325 2.776 - 3TET C59 105 1.957 2.214 2.853 - 3TET C60 106 1.966 2.090 2.798 - 3TET C61 107 1.932 2.068 2.668 - 3TET C62 108 1.892 2.178 2.593 - 3TET C63 109 1.919 1.928 2.615 - 3TET N3 110 2.000 1.910 2.502 - 3TET C64 111 1.770 1.908 2.585 - 3TET C65 112 2.108 2.375 2.420 - 3TET C66 113 2.220 2.342 2.347 - 3TET H39 114 2.083 2.294 2.043 - 3TET H40 115 1.874 2.365 2.163 - 3TET H41 116 1.678 2.463 2.710 - 3TET H42 117 1.445 2.753 2.475 - 3TET H43 118 1.572 2.850 2.542 - 3TET H44 119 1.425 2.817 2.641 - 3TET H45 120 1.650 2.715 2.373 - 3TET H46 121 1.824 2.590 2.253 - 3TET H47 122 1.904 2.418 2.831 - 3TET H48 123 1.987 2.227 2.956 - 3TET H49 124 1.986 2.004 2.863 - 3TET H50 125 1.861 2.163 2.490 - 3TET H51 126 1.955 1.860 2.694 - 3TET H52 127 2.040 1.996 2.462 - 3TET H53 128 1.714 1.922 2.679 - 3TET H54 129 1.742 1.810 2.548 - 3TET H55 130 1.740 1.980 2.509 - 3TET H56 131 2.109 2.393 2.528 - 3TET H57 132 2.316 2.331 2.397 - 4TET C67 133 2.040 1.789 2.457 - 4TET O7 134 1.989 1.688 2.501 - 4TET C68 135 2.161 1.783 2.367 - 4TET C69 136 2.213 1.897 2.301 - 4TET C70 137 2.324 1.887 2.214 - 4TET C71 138 2.373 1.757 2.183 - 4TET C72 139 2.478 1.737 2.079 - 4TET C73 140 2.610 1.784 2.102 - 4TET C74 141 2.712 1.767 2.008 - 4TET C75 142 2.688 1.695 1.892 - 4TET O8 143 2.779 1.663 1.801 - 4TET C76 144 2.905 1.724 1.810 - 4TET C77 145 2.559 1.644 1.866 - 4TET C78 146 2.452 1.662 1.959 - 4TET C79 147 2.646 1.856 2.222 - 4TET C80 148 2.629 1.803 2.354 - 4TET C81 149 2.668 1.883 2.464 - 4TET C82 150 2.712 2.011 2.445 - 4TET C83 151 2.725 2.065 2.321 - 4TET C84 152 2.699 1.984 2.204 - 4TET C85 153 2.783 2.203 2.321 - 4TET N4 154 2.681 2.302 2.331 - 4TET C86 155 2.842 2.236 2.184 - 4TET C87 156 2.322 1.648 2.253 - 4TET C88 157 2.216 1.659 2.341 - 4TET H58 158 2.174 1.997 2.319 - 4TET H59 159 2.371 1.976 2.173 - 4TET H60 160 2.813 1.799 2.032 - 4TET H61 161 2.897 1.832 1.828 - 4TET H62 162 2.958 1.719 1.714 - 4TET H63 163 2.971 1.688 1.889 - 4TET H64 164 2.545 1.603 1.767 - 4TET H65 165 2.350 1.632 1.941 - 4TET H66 166 2.584 1.705 2.356 - 4TET H67 167 2.647 1.846 2.563 - 4TET H68 168 2.736 2.069 2.534 - 4TET H69 169 2.735 2.011 2.105 - 4TET H70 170 2.863 2.215 2.394 - 4TET H71 171 2.590 2.285 2.289 - 4TET H72 172 2.904 2.150 2.156 - 4TET H73 173 2.908 2.323 2.190 - 4TET H74 174 2.769 2.250 2.104 - 4TET H75 175 2.367 1.553 2.226 - 4TET H76 176 2.182 1.567 2.390 - 5CAP C89 177 2.084 2.371 1.572 - 5CAP O9 178 1.950 2.349 1.610 - 5CAP H77 179 2.141 2.290 1.621 - 5CAP H78 180 2.126 2.470 1.593 - 5CAP H79 181 2.080 2.374 1.464 - 6CAP C90 182 2.890 2.456 2.739 - 6CAP C91 183 2.770 2.494 2.641 - 6CAP C92 184 2.812 2.620 2.573 - 6CAP C93 185 2.638 2.508 2.722 - 6CAP O10 186 2.755 2.383 2.545 - 6CAP C94 187 2.672 2.393 2.441 - 6CAP O11 188 2.585 2.475 2.424 - 6CAP H80 189 2.885 2.351 2.772 - 6CAP H81 190 2.875 2.515 2.830 - 6CAP H82 191 2.989 2.479 2.698 - 6CAP H83 192 2.902 2.594 2.516 - 6CAP H84 193 2.837 2.696 2.648 - 6CAP H85 194 2.736 2.656 2.502 - 6CAP H86 195 2.601 2.409 2.751 - 6CAP H87 196 2.650 2.564 2.815 - 6CAP H88 197 2.554 2.550 2.666 - 4.35449 4.35449 4.35449 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 8000.0 - 197 - 1TET C1 1 1.974 2.499 1.863 - 1TET O1 2 2.060 2.446 1.793 - 1TET C2 3 1.832 2.450 1.854 - 1TET C3 4 1.791 2.370 1.749 - 1TET C4 5 1.662 2.317 1.756 - 1TET C5 6 1.561 2.359 1.842 - 1TET C6 7 1.416 2.311 1.836 - 1TET C7 8 1.335 2.287 1.950 - 1TET C8 9 1.193 2.267 1.931 - 1TET C9 10 1.131 2.261 1.799 - 1TET O2 11 0.993 2.239 1.790 - 1TET C10 12 0.927 2.280 1.664 - 1TET C11 13 1.218 2.277 1.692 - 1TET C12 14 1.355 2.301 1.711 - 1TET C13 15 1.388 2.267 2.083 - 1TET C14 16 1.345 2.348 2.186 - 1TET C15 17 1.410 2.338 2.308 - 1TET C16 18 1.520 2.247 2.333 - 1TET C17 19 1.552 2.157 2.236 - 1TET C18 20 1.481 2.165 2.111 - 1TET C19 21 1.656 2.046 2.241 - 1TET N1 22 1.740 2.042 2.125 - 1TET C20 23 1.597 1.913 2.261 - 1TET C21 24 1.600 2.458 1.933 - 1TET C22 25 1.737 2.497 1.939 - 1TET H1 26 1.855 2.336 1.669 - 1TET H2 27 1.631 2.247 1.680 - 1TET H3 28 1.139 2.252 2.024 - 1TET H4 29 0.927 2.204 1.585 - 1TET H5 30 0.975 2.370 1.625 - 1TET H6 31 0.821 2.299 1.683 - 1TET H7 32 1.186 2.270 1.589 - 1TET H8 33 1.409 2.313 1.617 - 1TET H9 34 1.270 2.425 2.174 - 1TET H10 35 1.385 2.403 2.392 - 1TET H11 36 1.573 2.243 2.428 - 1TET H12 37 1.516 2.096 2.035 - 1TET H13 38 1.722 2.066 2.327 - 1TET H14 39 1.701 2.085 2.042 - 1TET H15 40 1.532 1.886 2.177 - 1TET H16 41 1.544 1.913 2.358 - 1TET H17 42 1.671 1.832 2.263 - 1TET H18 43 1.516 2.500 1.989 - 1TET H19 44 1.759 2.567 2.018 - 2TET C23 45 1.876 2.021 2.125 - 2TET O3 46 1.934 1.985 2.227 - 2TET C24 47 1.948 2.023 1.993 - 2TET C25 48 1.890 2.068 1.873 - 2TET C26 49 1.952 2.052 1.747 - 2TET C27 50 2.084 2.000 1.739 - 2TET C28 51 2.149 1.985 1.600 - 2TET C29 52 2.281 2.007 1.566 - 2TET C30 53 2.329 1.992 1.433 - 2TET C31 54 2.241 1.942 1.333 - 2TET O4 55 2.294 1.926 1.208 - 2TET C32 56 2.221 1.864 1.103 - 2TET C33 57 2.109 1.916 1.369 - 2TET C34 58 2.059 1.942 1.495 - 2TET C35 59 2.383 2.048 1.663 - 2TET C36 60 2.511 1.990 1.659 - 2TET C37 61 2.613 2.043 1.736 - 2TET C38 62 2.594 2.152 1.815 - 2TET C39 63 2.466 2.207 1.827 - 2TET C40 64 2.362 2.158 1.749 - 2TET C41 65 2.448 2.327 1.915 - 2TET N2 66 2.333 2.311 1.996 - 2TET C42 67 2.435 2.456 1.836 - 2TET C43 68 2.141 1.954 1.856 - 2TET C44 69 2.077 1.957 1.978 - 2TET H20 70 1.788 2.103 1.876 - 2TET H21 71 1.904 2.087 1.657 - 2TET H22 72 2.426 2.013 1.391 - 2TET H23 73 2.137 1.924 1.067 - 2TET H24 74 2.175 1.771 1.138 - 2TET H25 75 2.293 1.838 1.025 - 2TET H26 76 2.042 1.871 1.297 - 2TET H27 77 1.955 1.926 1.521 - 2TET H28 78 2.535 1.911 1.589 - 2TET H29 79 2.714 2.005 1.724 - 2TET H30 80 2.667 2.185 1.890 - 2TET H31 81 2.272 2.217 1.741 - 2TET H32 82 2.541 2.331 1.972 - 2TET H33 83 2.253 2.274 1.944 - 2TET H34 84 2.417 2.548 1.891 - 2TET H35 85 2.347 2.442 1.772 - 2TET H36 86 2.526 2.468 1.775 - 2TET H37 87 2.232 1.897 1.849 - 2TET H38 88 2.127 1.912 2.064 - 3TET C45 89 2.332 2.307 2.137 - 3TET O5 90 2.444 2.310 2.185 - 3TET C46 91 2.211 2.314 2.207 - 3TET C47 92 2.090 2.305 2.137 - 3TET C48 93 1.970 2.342 2.200 - 3TET C49 94 1.960 2.385 2.337 - 3TET C50 95 1.834 2.426 2.406 - 3TET C51 96 1.805 2.399 2.541 - 3TET C52 97 1.702 2.465 2.595 - 3TET C53 98 1.624 2.551 2.521 - 3TET O6 99 1.528 2.613 2.592 - 3TET C54 100 1.497 2.750 2.560 - 3TET C55 101 1.646 2.571 2.381 - 3TET C56 102 1.747 2.498 2.321 - 3TET C57 103 1.883 2.307 2.628 - 3TET C58 104 1.947 2.352 2.747 - 3TET C59 105 2.009 2.250 2.823 - 3TET C60 106 2.011 2.118 2.788 - 3TET C61 107 1.945 2.079 2.672 - 3TET C62 108 1.878 2.174 2.587 - 3TET C63 109 1.941 1.936 2.628 - 3TET N3 110 2.028 1.908 2.512 - 3TET C64 111 1.801 1.887 2.592 - 3TET C65 112 2.088 2.383 2.402 - 3TET C66 113 2.208 2.342 2.341 - 3TET H39 114 2.075 2.279 2.032 - 3TET H40 115 1.882 2.333 2.139 - 3TET H41 116 1.677 2.457 2.700 - 3TET H42 117 1.424 2.752 2.478 - 3TET H43 118 1.585 2.803 2.522 - 3TET H44 119 1.457 2.800 2.648 - 3TET H45 120 1.573 2.629 2.326 - 3TET H46 121 1.771 2.517 2.216 - 3TET H47 122 1.949 2.455 2.782 - 3TET H48 123 2.065 2.290 2.906 - 3TET H49 124 2.070 2.050 2.849 - 3TET H50 125 1.823 2.147 2.498 - 3TET H51 126 1.979 1.879 2.713 - 3TET H52 127 2.007 1.958 2.426 - 3TET H53 128 1.727 1.908 2.670 - 3TET H54 129 1.806 1.778 2.591 - 3TET H55 130 1.774 1.926 2.494 - 3TET H56 131 2.091 2.415 2.506 - 3TET H57 132 2.303 2.344 2.396 - 4TET C67 133 2.093 1.789 2.492 - 4TET O7 134 2.087 1.705 2.584 - 4TET C68 135 2.190 1.776 2.381 - 4TET C69 136 2.245 1.891 2.320 - 4TET C70 137 2.347 1.875 2.223 - 4TET C71 138 2.397 1.746 2.187 - 4TET C72 139 2.497 1.737 2.078 - 4TET C73 140 2.613 1.815 2.074 - 4TET C74 141 2.693 1.804 1.958 - 4TET C75 142 2.660 1.717 1.850 - 4TET O8 143 2.746 1.708 1.746 - 4TET C76 144 2.726 1.600 1.653 - 4TET C77 145 2.532 1.653 1.852 - 4TET C78 146 2.457 1.656 1.969 - 4TET C79 147 2.658 1.881 2.199 - 4TET C80 148 2.692 1.806 2.314 - 4TET C81 149 2.750 1.865 2.421 - 4TET C82 150 2.784 1.999 2.418 - 4TET C83 151 2.748 2.081 2.309 - 4TET C84 152 2.686 2.019 2.195 - 4TET C85 153 2.784 2.231 2.321 - 4TET N4 154 2.665 2.315 2.365 - 4TET C86 155 2.834 2.292 2.189 - 4TET C87 156 2.347 1.638 2.248 - 4TET C88 157 2.247 1.649 2.341 - 4TET H58 158 2.230 1.995 2.352 - 4TET H59 159 2.384 1.960 2.167 - 4TET H60 160 2.792 1.843 1.941 - 4TET H61 161 2.626 1.606 1.608 - 4TET H62 162 2.734 1.506 1.709 - 4TET H63 163 2.801 1.601 1.573 - 4TET H64 164 2.499 1.592 1.770 - 4TET H65 165 2.365 1.598 1.976 - 4TET H66 166 2.668 1.701 2.322 - 4TET H67 167 2.776 1.820 2.517 - 4TET H68 168 2.829 2.042 2.507 - 4TET H69 169 2.644 2.071 2.110 - 4TET H70 170 2.863 2.241 2.396 - 4TET H71 171 2.576 2.312 2.314 - 4TET H72 172 2.867 2.395 2.202 - 4TET H73 173 2.759 2.293 2.110 - 4TET H74 174 2.924 2.241 2.158 - 4TET H75 175 2.380 1.536 2.231 - 4TET H76 176 2.211 1.556 2.381 - 5CAP C89 177 2.131 2.645 1.957 - 5CAP O9 178 1.994 2.600 1.952 - 5CAP H77 179 2.195 2.571 2.005 - 5CAP H78 180 2.137 2.729 2.027 - 5CAP H79 181 2.180 2.671 1.862 - 6CAP C90 182 2.726 2.426 2.774 - 6CAP C91 183 2.796 2.495 2.663 - 6CAP C92 184 2.944 2.502 2.710 - 6CAP C93 185 2.752 2.634 2.634 - 6CAP O10 186 2.784 2.408 2.545 - 6CAP C94 187 2.660 2.394 2.477 - 6CAP O11 188 2.551 2.428 2.517 - 6CAP H80 189 2.629 2.394 2.736 - 6CAP H81 190 2.715 2.488 2.863 - 6CAP H82 191 2.783 2.336 2.802 - 6CAP H83 192 2.975 2.407 2.753 - 6CAP H84 193 2.958 2.578 2.787 - 6CAP H85 194 3.016 2.537 2.635 - 6CAP H86 195 2.645 2.645 2.613 - 6CAP H87 196 2.781 2.702 2.714 - 6CAP H88 197 2.803 2.660 2.540 - 4.36449 4.36449 4.36449 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 10000.0 - 197 - 1TET C1 1 1.480 1.990 1.327 - 1TET O1 2 1.393 1.942 1.255 - 1TET C2 3 1.505 1.932 1.454 - 1TET C3 4 1.600 1.985 1.537 - 1TET C4 5 1.639 1.919 1.650 - 1TET C5 6 1.575 1.795 1.689 - 1TET C6 7 1.633 1.720 1.808 - 1TET C7 8 1.619 1.768 1.941 - 1TET C8 9 1.670 1.685 2.048 - 1TET C9 10 1.726 1.560 2.023 - 1TET O2 11 1.766 1.492 2.140 - 1TET C10 12 1.811 1.355 2.117 - 1TET C11 13 1.738 1.518 1.889 - 1TET C12 14 1.685 1.597 1.783 - 1TET C13 15 1.562 1.904 1.972 - 1TET C14 16 1.441 1.943 1.912 - 1TET C15 17 1.400 2.077 1.925 - 1TET C16 18 1.473 2.172 1.997 - 1TET C17 19 1.592 2.133 2.054 - 1TET C18 20 1.639 1.998 2.039 - 1TET C19 21 1.674 2.239 2.117 - 1TET N1 22 1.772 2.274 2.009 - 1TET C20 23 1.757 2.201 2.245 - 1TET C21 24 1.467 1.754 1.613 - 1TET C22 25 1.440 1.816 1.496 - 1TET H1 26 1.660 2.072 1.509 - 1TET H2 27 1.716 1.957 1.717 - 1TET H3 28 1.660 1.714 2.152 - 1TET H4 29 1.723 1.292 2.098 - 1TET H5 30 1.865 1.313 2.202 - 1TET H6 31 1.882 1.348 2.034 - 1TET H7 32 1.785 1.425 1.859 - 1TET H8 33 1.696 1.561 1.681 - 1TET H9 34 1.372 1.874 1.864 - 1TET H10 35 1.304 2.107 1.887 - 1TET H11 36 1.435 2.273 1.997 - 1TET H12 37 1.734 1.972 2.086 - 1TET H13 38 1.613 2.323 2.150 - 1TET H14 39 1.791 2.200 1.942 - 1TET H15 40 1.827 2.120 2.227 - 1TET H16 41 1.684 2.177 2.322 - 1TET H17 42 1.809 2.291 2.279 - 1TET H18 43 1.417 1.661 1.640 - 1TET H19 44 1.363 1.778 1.430 - 2TET C23 45 1.837 2.396 1.996 - 2TET O3 46 1.812 2.483 2.080 - 2TET C24 47 1.937 2.420 1.894 - 2TET C25 48 2.008 2.542 1.895 - 2TET C26 49 2.108 2.572 1.797 - 2TET C27 50 2.129 2.477 1.696 - 2TET C28 51 2.223 2.501 1.589 - 2TET C29 52 2.326 2.407 1.553 - 2TET C30 53 2.399 2.437 1.437 - 2TET C31 54 2.377 2.549 1.364 - 2TET O4 55 2.454 2.570 1.253 - 2TET C32 56 2.405 2.494 1.138 - 2TET C33 57 2.278 2.643 1.404 - 2TET C34 58 2.200 2.616 1.516 - 2TET C35 59 2.336 2.278 1.622 - 2TET C36 60 2.359 2.164 1.545 - 2TET C37 61 2.384 2.037 1.606 - 2TET C38 62 2.401 2.025 1.744 - 2TET C39 63 2.377 2.146 1.819 - 2TET C40 64 2.341 2.269 1.758 - 2TET C41 65 2.404 2.151 1.971 - 2TET N2 66 2.327 2.248 2.046 - 2TET C42 67 2.551 2.172 1.988 - 2TET C43 68 2.059 2.353 1.700 - 2TET C44 69 1.969 2.325 1.798 - 2TET H20 70 1.986 2.610 1.976 - 2TET H21 71 2.153 2.670 1.792 - 2TET H22 72 2.476 2.367 1.405 - 2TET H23 73 2.438 2.544 1.046 - 2TET H24 74 2.295 2.498 1.134 - 2TET H25 75 2.427 2.387 1.142 - 2TET H26 76 2.279 2.736 1.347 - 2TET H27 77 2.113 2.678 1.534 - 2TET H28 78 2.362 2.177 1.437 - 2TET H29 79 2.403 1.955 1.538 - 2TET H30 80 2.441 1.939 1.795 - 2TET H31 81 2.327 2.362 1.811 - 2TET H32 82 2.377 2.052 2.011 - 2TET H33 83 2.295 2.330 1.993 - 2TET H34 84 2.614 2.148 1.902 - 2TET H35 85 2.588 2.112 2.072 - 2TET H36 86 2.565 2.278 2.010 - 2TET H37 87 2.085 2.277 1.628 - 2TET H38 88 1.919 2.229 1.786 - 3TET C45 89 2.320 2.245 2.183 - 3TET O5 90 2.389 2.165 2.247 - 3TET C46 91 2.247 2.352 2.259 - 3TET C47 92 2.140 2.426 2.201 - 3TET C48 93 2.082 2.528 2.281 - 3TET C49 94 2.124 2.561 2.411 - 3TET C50 95 2.071 2.684 2.478 - 3TET C51 96 2.017 2.691 2.611 - 3TET C52 97 1.983 2.816 2.665 - 3TET C53 98 1.993 2.934 2.591 - 3TET O6 99 1.948 3.051 2.634 - 3TET C54 100 1.850 3.056 2.742 - 3TET C55 101 2.048 2.927 2.462 - 3TET C56 102 2.083 2.804 2.405 - 3TET C57 103 2.003 2.569 2.687 - 3TET C58 104 2.050 2.553 2.816 - 3TET C59 105 2.013 2.440 2.889 - 3TET C60 106 1.931 2.343 2.840 - 3TET C61 107 1.884 2.357 2.711 - 3TET C62 108 1.926 2.468 2.637 - 3TET C63 109 1.779 2.250 2.657 - 3TET N3 110 1.861 2.159 2.575 - 3TET C64 111 1.675 2.316 2.573 - 3TET C65 112 2.224 2.488 2.465 - 3TET C66 113 2.284 2.382 2.392 - 3TET H39 114 2.099 2.405 2.104 - 3TET H40 115 1.993 2.573 2.240 - 3TET H41 116 1.950 2.806 2.769 - 3TET H42 117 1.889 3.010 2.833 - 3TET H43 118 1.762 2.998 2.711 - 3TET H44 119 1.826 3.161 2.758 - 3TET H45 120 2.061 3.023 2.412 - 3TET H46 121 2.116 2.797 2.302 - 3TET H47 122 2.108 2.632 2.864 - 3TET H48 123 2.043 2.426 2.993 - 3TET H49 124 1.893 2.262 2.901 - 3TET H50 125 1.885 2.477 2.538 - 3TET H51 126 1.737 2.191 2.739 - 3TET H52 127 1.944 2.198 2.529 - 3TET H53 128 1.628 2.403 2.621 - 3TET H54 129 1.592 2.251 2.544 - 3TET H55 130 1.720 2.354 2.481 - 3TET H56 131 2.263 2.516 2.563 - 3TET H57 132 2.357 2.321 2.444 - 4TET C67 133 1.829 2.026 2.551 - 4TET O7 134 1.727 1.972 2.603 - 4TET C68 135 1.924 1.948 2.459 - 4TET C69 136 2.033 2.015 2.406 - 4TET C70 137 2.117 1.950 2.326 - 4TET C71 138 2.091 1.821 2.283 - 4TET C72 139 2.189 1.752 2.198 - 4TET C73 140 2.330 1.753 2.218 - 4TET C74 141 2.415 1.681 2.128 - 4TET C75 142 2.362 1.628 2.014 - 4TET O8 143 2.429 1.548 1.927 - 4TET C76 144 2.565 1.587 1.904 - 4TET C77 145 2.226 1.635 1.987 - 4TET C78 146 2.137 1.694 2.081 - 4TET C79 147 2.392 1.800 2.343 - 4TET C80 148 2.345 1.744 2.464 - 4TET C81 149 2.386 1.791 2.590 - 4TET C82 150 2.492 1.879 2.595 - 4TET C83 151 2.558 1.915 2.478 - 4TET C84 152 2.510 1.876 2.350 - 4TET C85 153 2.673 2.014 2.473 - 4TET N4 154 2.637 2.138 2.410 - 4TET C86 155 2.794 1.947 2.407 - 4TET C87 156 1.980 1.755 2.327 - 4TET C88 157 1.893 1.820 2.414 - 4TET H58 158 2.060 2.113 2.446 - 4TET H59 159 2.213 1.988 2.294 - 4TET H60 160 2.516 1.664 2.165 - 4TET H61 161 2.618 1.523 1.833 - 4TET H62 162 2.624 1.598 1.995 - 4TET H63 163 2.554 1.686 1.857 - 4TET H64 164 2.181 1.592 1.899 - 4TET H65 165 2.031 1.678 2.062 - 4TET H66 166 2.267 1.668 2.466 - 4TET H67 167 2.340 1.741 2.676 - 4TET H68 168 2.518 1.909 2.695 - 4TET H69 169 2.551 1.912 2.257 - 4TET H70 170 2.712 2.035 2.573 - 4TET H71 171 2.565 2.128 2.338 - 4TET H72 172 2.788 1.963 2.299 - 4TET H73 173 2.802 1.843 2.437 - 4TET H74 174 2.888 1.993 2.438 - 4TET H75 175 1.962 1.655 2.288 - 4TET H76 176 1.805 1.769 2.449 - 5CAP C89 177 1.494 2.166 1.173 - 5CAP O9 178 1.558 2.095 1.281 - 5CAP H77 179 1.396 2.200 1.203 - 5CAP H78 180 1.486 2.109 1.079 - 5CAP H79 181 1.560 2.250 1.149 - 6CAP C90 182 2.906 2.476 2.474 - 6CAP C91 183 2.853 2.382 2.588 - 6CAP C92 184 2.753 2.456 2.675 - 6CAP C93 185 2.978 2.333 2.669 - 6CAP O10 186 2.794 2.265 2.535 - 6CAP C94 187 2.689 2.262 2.447 - 6CAP O11 188 2.631 2.358 2.393 - 6CAP H80 189 2.823 2.530 2.428 - 6CAP H81 190 2.951 2.421 2.391 - 6CAP H82 191 2.975 2.549 2.515 - 6CAP H83 192 2.666 2.484 2.616 - 6CAP H84 193 2.799 2.548 2.712 - 6CAP H85 194 2.719 2.397 2.759 - 6CAP H86 195 3.026 2.411 2.729 - 6CAP H87 196 2.948 2.263 2.748 - 6CAP H88 197 3.054 2.280 2.611 - 4.36494 4.36494 4.36494 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 12000.0 - 197 - 1TET C1 1 1.933 2.499 1.788 - 1TET O1 2 2.008 2.437 1.719 - 1TET C2 3 1.789 2.471 1.792 - 1TET C3 4 1.738 2.361 1.721 - 1TET C4 5 1.601 2.326 1.728 - 1TET C5 6 1.509 2.413 1.803 - 1TET C6 7 1.365 2.373 1.813 - 1TET C7 8 1.306 2.328 1.932 - 1TET C8 9 1.166 2.313 1.939 - 1TET C9 10 1.088 2.310 1.824 - 1TET O2 11 0.958 2.280 1.838 - 1TET C10 12 0.887 2.241 1.728 - 1TET C11 13 1.156 2.344 1.703 - 1TET C12 14 1.288 2.381 1.697 - 1TET C13 15 1.387 2.314 2.053 - 1TET C14 16 1.357 2.404 2.156 - 1TET C15 17 1.427 2.399 2.280 - 1TET C16 18 1.537 2.311 2.287 - 1TET C17 19 1.559 2.212 2.190 - 1TET C18 20 1.482 2.216 2.074 - 1TET C19 21 1.663 2.104 2.219 - 1TET N1 22 1.752 2.094 2.108 - 1TET C20 23 1.600 1.965 2.227 - 1TET C21 24 1.560 2.523 1.869 - 1TET C22 25 1.698 2.553 1.865 - 1TET H1 26 1.801 2.293 1.664 - 1TET H2 27 1.559 2.239 1.678 - 1TET H3 28 1.110 2.304 2.032 - 1TET H4 29 0.781 2.239 1.754 - 1TET H5 30 0.919 2.139 1.705 - 1TET H6 31 0.888 2.311 1.642 - 1TET H7 32 1.101 2.332 1.610 - 1TET H8 33 1.328 2.419 1.603 - 1TET H9 34 1.268 2.466 2.148 - 1TET H10 35 1.407 2.474 2.356 - 1TET H11 36 1.597 2.317 2.377 - 1TET H12 37 1.495 2.140 1.997 - 1TET H13 38 1.722 2.131 2.308 - 1TET H14 39 1.717 2.130 2.020 - 1TET H15 40 1.527 1.963 2.309 - 1TET H16 41 1.675 1.886 2.243 - 1TET H17 42 1.557 1.929 2.133 - 1TET H18 43 1.489 2.586 1.922 - 1TET H19 44 1.734 2.642 1.915 - 2TET C23 45 1.885 2.044 2.108 - 2TET O3 46 1.930 2.005 2.216 - 2TET C24 47 1.964 2.026 1.977 - 2TET C25 48 1.912 2.072 1.853 - 2TET C26 49 1.981 2.045 1.740 - 2TET C27 50 2.102 1.972 1.737 - 2TET C28 51 2.161 1.940 1.609 - 2TET C29 52 2.305 1.953 1.579 - 2TET C30 53 2.348 1.915 1.445 - 2TET C31 54 2.267 1.863 1.348 - 2TET O4 55 2.320 1.822 1.232 - 2TET C32 56 2.239 1.743 1.143 - 2TET C33 57 2.129 1.856 1.376 - 2TET C34 58 2.078 1.895 1.505 - 2TET C35 59 2.402 2.008 1.668 - 2TET C36 60 2.535 1.957 1.672 - 2TET C37 61 2.632 2.024 1.740 - 2TET C38 62 2.605 2.142 1.811 - 2TET C39 63 2.472 2.187 1.823 - 2TET C40 64 2.375 2.124 1.743 - 2TET C41 65 2.441 2.314 1.895 - 2TET N2 66 2.321 2.311 1.979 - 2TET C42 67 2.416 2.435 1.800 - 2TET C43 68 2.158 1.942 1.861 - 2TET C44 69 2.092 1.964 1.986 - 2TET H20 70 1.821 2.131 1.843 - 2TET H21 71 1.945 2.081 1.644 - 2TET H22 72 2.455 1.931 1.429 - 2TET H23 73 2.154 1.796 1.099 - 2TET H24 74 2.208 1.643 1.176 - 2TET H25 75 2.302 1.723 1.058 - 2TET H26 76 2.054 1.807 1.314 - 2TET H27 77 1.972 1.882 1.523 - 2TET H28 78 2.553 1.870 1.611 - 2TET H29 79 2.735 1.987 1.734 - 2TET H30 80 2.685 2.190 1.864 - 2TET H31 81 2.275 2.167 1.739 - 2TET H32 82 2.530 2.345 1.950 - 2TET H33 83 2.232 2.308 1.931 - 2TET H34 84 2.317 2.426 1.754 - 2TET H35 85 2.494 2.442 1.723 - 2TET H36 86 2.423 2.525 1.861 - 2TET H37 87 2.255 1.894 1.863 - 2TET H38 88 2.132 1.954 2.087 - 3TET C45 89 2.322 2.301 2.120 - 3TET O5 90 2.433 2.281 2.170 - 3TET C46 91 2.197 2.316 2.203 - 3TET C47 92 2.073 2.341 2.145 - 3TET C48 93 1.959 2.367 2.223 - 3TET C49 94 1.973 2.382 2.364 - 3TET C50 95 1.869 2.459 2.435 - 3TET C51 96 1.829 2.430 2.572 - 3TET C52 97 1.728 2.507 2.630 - 3TET C53 98 1.667 2.616 2.565 - 3TET O6 99 1.561 2.697 2.612 - 3TET C54 100 1.508 2.657 2.739 - 3TET C55 101 1.715 2.643 2.437 - 3TET C56 102 1.811 2.568 2.373 - 3TET C57 103 1.882 2.318 2.646 - 3TET C58 104 1.941 2.334 2.776 - 3TET C59 105 1.984 2.222 2.849 - 3TET C60 106 1.966 2.096 2.796 - 3TET C61 107 1.915 2.070 2.663 - 3TET C62 108 1.874 2.187 2.589 - 3TET C63 109 1.923 1.930 2.603 - 3TET N3 110 2.027 1.924 2.495 - 3TET C64 111 1.791 1.883 2.553 - 3TET C65 112 2.100 2.351 2.419 - 3TET C66 113 2.208 2.321 2.344 - 3TET H39 114 2.055 2.319 2.040 - 3TET H40 115 1.865 2.388 2.174 - 3TET H41 116 1.693 2.466 2.724 - 3TET H42 117 1.590 2.630 2.807 - 3TET H43 118 1.444 2.568 2.739 - 3TET H44 119 1.456 2.739 2.788 - 3TET H45 120 1.667 2.724 2.383 - 3TET H46 121 1.848 2.591 2.273 - 3TET H47 122 1.950 2.438 2.808 - 3TET H48 123 2.020 2.225 2.951 - 3TET H49 124 1.999 2.016 2.861 - 3TET H50 125 1.836 2.163 2.490 - 3TET H51 126 1.949 1.859 2.683 - 3TET H52 127 2.005 1.977 2.411 - 3TET H53 128 1.814 1.795 2.492 - 3TET H54 129 1.734 1.953 2.492 - 3TET H55 130 1.727 1.859 2.638 - 3TET H56 131 2.118 2.358 2.526 - 3TET H57 132 2.304 2.314 2.393 - 4TET C67 133 2.113 1.816 2.487 - 4TET O7 134 2.110 1.729 2.571 - 4TET C68 135 2.206 1.801 2.374 - 4TET C69 136 2.261 1.911 2.306 - 4TET C70 137 2.364 1.891 2.213 - 4TET C71 138 2.401 1.761 2.166 - 4TET C72 139 2.501 1.739 2.062 - 4TET C73 140 2.627 1.801 2.072 - 4TET C74 141 2.715 1.785 1.963 - 4TET C75 142 2.685 1.709 1.845 - 4TET O8 143 2.772 1.692 1.746 - 4TET C76 144 2.910 1.718 1.760 - 4TET C77 145 2.559 1.646 1.842 - 4TET C78 146 2.464 1.662 1.946 - 4TET C79 147 2.670 1.877 2.189 - 4TET C80 148 2.686 1.816 2.317 - 4TET C81 149 2.731 1.890 2.429 - 4TET C82 150 2.761 2.023 2.411 - 4TET C83 151 2.746 2.090 2.282 - 4TET C84 152 2.698 2.016 2.171 - 4TET C85 153 2.776 2.239 2.282 - 4TET N4 154 2.664 2.308 2.347 - 4TET C86 155 2.799 2.301 2.153 - 4TET C87 156 2.345 1.654 2.229 - 4TET C88 157 2.257 1.669 2.337 - 4TET H58 158 2.227 2.012 2.329 - 4TET H59 159 2.408 1.976 2.163 - 4TET H60 160 2.812 1.832 1.979 - 4TET H61 161 2.955 1.668 1.846 - 4TET H62 162 2.929 1.826 1.760 - 4TET H63 163 2.957 1.674 1.672 - 4TET H64 164 2.530 1.594 1.752 - 4TET H65 165 2.367 1.618 1.932 - 4TET H66 166 2.669 1.710 2.327 - 4TET H67 167 2.747 1.836 2.522 - 4TET H68 168 2.792 2.081 2.497 - 4TET H69 169 2.677 2.064 2.076 - 4TET H70 170 2.873 2.256 2.330 - 4TET H71 171 2.576 2.284 2.302 - 4TET H72 172 2.837 2.401 2.177 - 4TET H73 173 2.710 2.309 2.089 - 4TET H74 174 2.875 2.247 2.097 - 4TET H75 175 2.383 1.556 2.203 - 4TET H76 176 2.229 1.579 2.391 - 5CAP C89 177 2.101 2.633 1.873 - 5CAP O9 178 1.968 2.599 1.877 - 5CAP H77 179 2.113 2.724 1.934 - 5CAP H78 180 2.133 2.655 1.771 - 5CAP H79 181 2.153 2.548 1.919 - 6CAP C90 182 2.921 2.426 2.712 - 6CAP C91 183 2.775 2.426 2.672 - 6CAP C92 184 2.730 2.572 2.665 - 6CAP C93 185 2.692 2.348 2.773 - 6CAP O10 186 2.768 2.352 2.545 - 6CAP C94 187 2.653 2.359 2.473 - 6CAP O11 188 2.556 2.429 2.494 - 6CAP H80 189 2.951 2.478 2.804 - 6CAP H81 190 2.974 2.470 2.627 - 6CAP H82 191 2.953 2.322 2.722 - 6CAP H83 192 2.791 2.631 2.734 - 6CAP H84 193 2.624 2.589 2.692 - 6CAP H85 194 2.734 2.629 2.572 - 6CAP H86 195 2.725 2.386 2.870 - 6CAP H87 196 2.585 2.361 2.766 - 6CAP H88 197 2.710 2.240 2.764 - 4.35913 4.35913 4.35913 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 14000.0 - 197 - 1TET C1 1 1.966 2.375 1.704 - 1TET O1 2 2.061 2.369 1.787 - 1TET C2 3 1.826 2.387 1.751 - 1TET C3 4 1.726 2.312 1.685 - 1TET C4 5 1.590 2.327 1.714 - 1TET C5 6 1.560 2.401 1.825 - 1TET C6 7 1.413 2.421 1.847 - 1TET C7 8 1.352 2.385 1.976 - 1TET C8 9 1.213 2.395 1.990 - 1TET C9 10 1.129 2.440 1.885 - 1TET O2 11 0.995 2.456 1.903 - 1TET C10 12 0.935 2.583 1.866 - 1TET C11 13 1.187 2.476 1.766 - 1TET C12 14 1.330 2.468 1.745 - 1TET C13 15 1.424 2.327 2.092 - 1TET C14 16 1.403 2.380 2.217 - 1TET C15 17 1.469 2.329 2.331 - 1TET C16 18 1.555 2.220 2.315 - 1TET C17 19 1.574 2.157 2.188 - 1TET C18 20 1.504 2.216 2.073 - 1TET C19 21 1.672 2.044 2.184 - 1TET N1 22 1.755 2.064 2.068 - 1TET C20 23 1.604 1.911 2.187 - 1TET C21 24 1.656 2.468 1.903 - 1TET C22 25 1.789 2.459 1.862 - 1TET H1 26 1.765 2.263 1.597 - 1TET H2 27 1.515 2.279 1.650 - 1TET H3 28 1.155 2.367 2.077 - 1TET H4 29 0.827 2.581 1.886 - 1TET H5 30 0.958 2.598 1.761 - 1TET H6 31 0.983 2.660 1.927 - 1TET H7 32 1.132 2.517 1.682 - 1TET H8 33 1.369 2.505 1.651 - 1TET H9 34 1.333 2.462 2.226 - 1TET H10 35 1.459 2.371 2.432 - 1TET H11 36 1.611 2.184 2.400 - 1TET H12 37 1.525 2.176 1.975 - 1TET H13 38 1.740 2.056 2.269 - 1TET H14 39 1.718 2.094 1.978 - 1TET H15 40 1.539 1.908 2.275 - 1TET H16 41 1.685 1.839 2.201 - 1TET H17 42 1.552 1.896 2.091 - 1TET H18 43 1.626 2.527 1.989 - 1TET H19 44 1.871 2.504 1.917 - 2TET C23 45 1.885 2.011 2.059 - 2TET O3 46 1.942 1.968 2.156 - 2TET C24 47 1.940 1.987 1.926 - 2TET C25 48 1.888 2.036 1.809 - 2TET C26 49 1.955 2.025 1.686 - 2TET C27 50 2.078 1.951 1.678 - 2TET C28 51 2.134 1.940 1.545 - 2TET C29 52 2.271 1.962 1.515 - 2TET C30 53 2.306 1.953 1.379 - 2TET C31 54 2.224 1.916 1.274 - 2TET O4 55 2.277 1.905 1.153 - 2TET C32 56 2.233 1.794 1.072 - 2TET C33 57 2.092 1.882 1.308 - 2TET C34 58 2.050 1.896 1.442 - 2TET C35 59 2.368 2.014 1.611 - 2TET C36 60 2.501 1.969 1.603 - 2TET C37 61 2.596 2.012 1.700 - 2TET C38 62 2.557 2.109 1.796 - 2TET C39 63 2.425 2.161 1.798 - 2TET C40 64 2.332 2.110 1.707 - 2TET C41 65 2.397 2.265 1.906 - 2TET N2 66 2.278 2.237 1.980 - 2TET C42 67 2.393 2.406 1.843 - 2TET C43 68 2.127 1.896 1.799 - 2TET C44 69 2.063 1.908 1.924 - 2TET H20 70 1.792 2.085 1.817 - 2TET H21 71 1.912 2.065 1.595 - 2TET H22 72 2.408 1.976 1.349 - 2TET H23 73 2.293 1.783 0.981 - 2TET H24 74 2.128 1.809 1.048 - 2TET H25 75 2.244 1.699 1.126 - 2TET H26 76 2.026 1.839 1.233 - 2TET H27 77 1.949 1.864 1.463 - 2TET H28 78 2.532 1.897 1.528 - 2TET H29 79 2.697 1.973 1.692 - 2TET H30 80 2.631 2.146 1.867 - 2TET H31 81 2.233 2.153 1.719 - 2TET H32 82 2.482 2.272 1.976 - 2TET H33 83 2.193 2.274 1.937 - 2TET H34 84 2.489 2.422 1.794 - 2TET H35 85 2.375 2.485 1.917 - 2TET H36 86 2.317 2.405 1.764 - 2TET H37 87 2.214 1.833 1.798 - 2TET H38 88 2.110 1.876 2.015 - 3TET C45 89 2.271 2.239 2.120 - 3TET O5 90 2.377 2.228 2.183 - 3TET C46 91 2.157 2.290 2.192 - 3TET C47 92 2.030 2.298 2.129 - 3TET C48 93 1.919 2.355 2.199 - 3TET C49 94 1.938 2.401 2.331 - 3TET C50 95 1.832 2.453 2.421 - 3TET C51 96 1.813 2.422 2.559 - 3TET C52 97 1.713 2.490 2.630 - 3TET C53 98 1.633 2.588 2.574 - 3TET O6 99 1.547 2.660 2.645 - 3TET C54 100 1.410 2.613 2.651 - 3TET C55 101 1.658 2.622 2.439 - 3TET C56 102 1.743 2.548 2.363 - 3TET C57 103 1.883 2.318 2.635 - 3TET C58 104 1.934 2.343 2.765 - 3TET C59 105 1.994 2.237 2.831 - 3TET C60 106 1.992 2.107 2.772 - 3TET C61 107 1.936 2.074 2.650 - 3TET C62 108 1.885 2.186 2.581 - 3TET C63 109 1.938 1.943 2.593 - 3TET N3 110 2.038 1.926 2.489 - 3TET C64 111 1.801 1.899 2.544 - 3TET C65 112 2.065 2.398 2.386 - 3TET C66 113 2.169 2.342 2.318 - 3TET H39 114 2.019 2.255 2.029 - 3TET H40 115 1.821 2.366 2.155 - 3TET H41 116 1.696 2.474 2.736 - 3TET H42 117 1.414 2.505 2.662 - 3TET H43 118 1.352 2.643 2.564 - 3TET H44 119 1.344 2.652 2.729 - 3TET H45 120 1.600 2.690 2.377 - 3TET H46 121 1.743 2.567 2.256 - 3TET H47 122 1.928 2.436 2.819 - 3TET H48 123 2.035 2.249 2.931 - 3TET H49 124 2.032 2.028 2.834 - 3TET H50 125 1.860 2.169 2.477 - 3TET H51 126 1.960 1.879 2.679 - 3TET H52 127 2.047 1.999 2.417 - 3TET H53 128 1.805 1.793 2.518 - 3TET H54 129 1.778 1.962 2.457 - 3TET H55 130 1.721 1.919 2.614 - 3TET H56 131 2.075 2.428 2.490 - 3TET H57 132 2.269 2.346 2.359 - 4TET C67 133 2.127 1.814 2.479 - 4TET O7 134 2.112 1.718 2.552 - 4TET C68 135 2.238 1.812 2.380 - 4TET C69 136 2.240 1.896 2.267 - 4TET C70 137 2.340 1.899 2.170 - 4TET C71 138 2.453 1.817 2.187 - 4TET C72 139 2.566 1.812 2.086 - 4TET C73 140 2.695 1.859 2.126 - 4TET C74 141 2.798 1.849 2.027 - 4TET C75 142 2.773 1.789 1.901 - 4TET O8 143 2.879 1.788 1.810 - 4TET C76 144 2.896 1.673 1.722 - 4TET C77 145 2.647 1.733 1.875 - 4TET C78 146 2.544 1.753 1.964 - 4TET C79 147 2.722 1.918 2.258 - 4TET C80 148 2.840 1.884 2.322 - 4TET C81 149 2.877 1.948 2.437 - 4TET C82 150 2.795 2.036 2.497 - 4TET C83 151 2.676 2.073 2.440 - 4TET C84 152 2.643 2.020 2.315 - 4TET C85 153 2.579 2.171 2.517 - 4TET N4 154 2.631 2.189 2.650 - 4TET C86 155 2.440 2.102 2.536 - 4TET C87 156 2.453 1.727 2.294 - 4TET C88 157 2.351 1.731 2.393 - 4TET H58 158 2.156 1.964 2.247 - 4TET H59 159 2.338 1.967 2.084 - 4TET H60 160 2.896 1.895 2.041 - 4TET H61 161 2.820 1.688 1.644 - 4TET H62 162 2.877 1.581 1.777 - 4TET H63 163 2.997 1.669 1.679 - 4TET H64 164 2.628 1.708 1.772 - 4TET H65 165 2.444 1.719 1.939 - 4TET H66 166 2.905 1.806 2.283 - 4TET H67 167 2.972 1.927 2.488 - 4TET H68 168 2.833 2.076 2.591 - 4TET H69 169 2.554 2.049 2.263 - 4TET H70 170 2.581 2.265 2.461 - 4TET H71 171 2.627 2.121 2.725 - 4TET H72 172 2.457 2.010 2.593 - 4TET H73 173 2.390 2.065 2.446 - 4TET H74 174 2.369 2.163 2.592 - 4TET H75 175 2.525 1.644 2.301 - 4TET H76 176 2.354 1.653 2.468 - 5CAP C89 177 2.112 2.339 1.522 - 5CAP O9 178 1.984 2.377 1.569 - 5CAP H77 179 2.114 2.334 1.413 - 5CAP H78 180 2.128 2.236 1.556 - 5CAP H79 181 2.187 2.413 1.554 - 6CAP C90 182 2.818 2.607 2.524 - 6CAP C91 183 2.819 2.508 2.640 - 6CAP C92 184 2.767 2.591 2.758 - 6CAP C93 185 2.964 2.456 2.670 - 6CAP O10 186 2.723 2.411 2.606 - 6CAP C94 187 2.707 2.304 2.689 - 6CAP O11 188 2.760 2.287 2.799 - 6CAP H80 189 2.879 2.694 2.548 - 6CAP H81 190 2.716 2.642 2.502 - 6CAP H82 191 2.862 2.568 2.431 - 6CAP H83 192 2.663 2.622 2.740 - 6CAP H84 193 2.828 2.680 2.775 - 6CAP H85 194 2.772 2.538 2.853 - 6CAP H86 195 3.021 2.542 2.704 - 6CAP H87 196 2.973 2.381 2.750 - 6CAP H88 197 3.021 2.426 2.580 - 4.37287 4.37287 4.37287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 18000.0 - 197 - 1TET C1 1 1.694 2.684 1.581 - 1TET O1 2 1.819 2.664 1.585 - 1TET C2 3 1.605 2.578 1.629 - 1TET C3 4 1.648 2.459 1.685 - 1TET C4 5 1.565 2.353 1.732 - 1TET C5 6 1.427 2.380 1.737 - 1TET C6 7 1.326 2.284 1.779 - 1TET C7 8 1.324 2.220 1.907 - 1TET C8 9 1.217 2.127 1.933 - 1TET C9 10 1.116 2.109 1.844 - 1TET O2 11 1.025 2.016 1.883 - 1TET C10 12 0.888 2.036 1.839 - 1TET C11 13 1.128 2.168 1.720 - 1TET C12 14 1.227 2.252 1.684 - 1TET C13 15 1.423 2.247 2.014 - 1TET C14 16 1.447 2.382 2.051 - 1TET C15 17 1.530 2.412 2.158 - 1TET C16 18 1.607 2.316 2.221 - 1TET C17 19 1.578 2.178 2.186 - 1TET C18 20 1.484 2.153 2.087 - 1TET C19 21 1.648 2.065 2.262 - 1TET N1 22 1.735 1.998 2.173 - 1TET C20 23 1.549 1.966 2.317 - 1TET C21 24 1.381 2.501 1.681 - 1TET C22 25 1.461 2.600 1.628 - 1TET H1 26 1.754 2.435 1.676 - 1TET H2 27 1.604 2.255 1.758 - 1TET H3 28 1.212 2.074 2.028 - 1TET H4 29 0.823 1.957 1.879 - 1TET H5 30 0.878 2.041 1.731 - 1TET H6 31 0.839 2.123 1.887 - 1TET H7 32 1.051 2.140 1.649 - 1TET H8 33 1.229 2.294 1.585 - 1TET H9 34 1.396 2.460 1.996 - 1TET H10 35 1.547 2.514 2.192 - 1TET H11 36 1.675 2.344 2.301 - 1TET H12 37 1.455 2.051 2.062 - 1TET H13 38 1.696 2.102 2.354 - 1TET H14 39 1.693 1.975 2.083 - 1TET H15 40 1.471 1.938 2.245 - 1TET H16 41 1.495 2.012 2.402 - 1TET H17 42 1.592 1.872 2.353 - 1TET H18 43 1.274 2.520 1.670 - 1TET H19 44 1.422 2.692 1.588 - 2TET C23 45 1.872 2.023 2.176 - 2TET O3 46 1.933 2.062 2.273 - 2TET C24 47 1.943 2.018 2.046 - 2TET C25 48 1.892 2.081 1.930 - 2TET C26 49 1.969 2.087 1.813 - 2TET C27 50 2.094 2.011 1.805 - 2TET C28 51 2.156 2.017 1.666 - 2TET C29 52 2.296 2.022 1.644 - 2TET C30 53 2.339 2.032 1.509 - 2TET C31 54 2.256 2.044 1.404 - 2TET O4 55 2.288 2.076 1.271 - 2TET C32 56 2.410 2.154 1.255 - 2TET C33 57 2.121 2.038 1.429 - 2TET C34 58 2.069 2.019 1.556 - 2TET C35 59 2.397 2.007 1.748 - 2TET C36 60 2.507 1.924 1.737 - 2TET C37 61 2.604 1.919 1.834 - 2TET C38 62 2.601 2.016 1.938 - 2TET C39 63 2.495 2.106 1.950 - 2TET C40 64 2.392 2.104 1.857 - 2TET C41 65 2.498 2.209 2.060 - 2TET N2 66 2.364 2.232 2.120 - 2TET C42 67 2.558 2.338 2.004 - 2TET C43 68 2.139 1.938 1.914 - 2TET C44 69 2.066 1.946 2.037 - 2TET H20 70 1.795 2.130 1.931 - 2TET H21 71 1.930 2.146 1.730 - 2TET H22 72 2.447 2.037 1.493 - 2TET H23 73 2.404 2.224 1.171 - 2TET H24 74 2.494 2.084 1.250 - 2TET H25 75 2.428 2.217 1.342 - 2TET H26 76 2.043 2.050 1.353 - 2TET H27 77 1.965 2.008 1.582 - 2TET H28 78 2.512 1.857 1.651 - 2TET H29 79 2.674 1.836 1.824 - 2TET H30 80 2.678 2.011 2.015 - 2TET H31 81 2.313 2.177 1.853 - 2TET H32 82 2.572 2.175 2.134 - 2TET H33 83 2.281 2.216 2.063 - 2TET H34 84 2.644 2.308 1.946 - 2TET H35 85 2.600 2.409 2.077 - 2TET H36 86 2.486 2.397 1.948 - 2TET H37 87 2.231 1.881 1.910 - 2TET H38 88 2.093 1.885 2.122 - 3TET C45 89 2.346 2.282 2.244 - 3TET O5 90 2.434 2.281 2.325 - 3TET C46 91 2.209 2.331 2.287 - 3TET C47 92 2.109 2.346 2.201 - 3TET C48 93 1.984 2.391 2.245 - 3TET C49 94 1.967 2.440 2.374 - 3TET C50 95 1.841 2.511 2.407 - 3TET C51 96 1.771 2.473 2.521 - 3TET C52 97 1.644 2.540 2.553 - 3TET C53 98 1.594 2.642 2.470 - 3TET O6 99 1.468 2.695 2.498 - 3TET C54 100 1.422 2.813 2.427 - 3TET C55 101 1.669 2.679 2.356 - 3TET C56 102 1.791 2.609 2.324 - 3TET C57 103 1.811 2.378 2.626 - 3TET C58 104 1.804 2.423 2.758 - 3TET C59 105 1.823 2.324 2.854 - 3TET C60 106 1.856 2.192 2.822 - 3TET C61 107 1.870 2.159 2.690 - 3TET C62 108 1.836 2.255 2.590 - 3TET C63 109 1.888 2.015 2.658 - 3TET N3 110 1.989 1.984 2.554 - 3TET C64 111 1.754 1.943 2.625 - 3TET C65 112 2.073 2.433 2.459 - 3TET C66 113 2.188 2.366 2.425 - 3TET H39 114 2.117 2.315 2.097 - 3TET H40 115 1.904 2.392 2.172 - 3TET H41 116 1.581 2.522 2.639 - 3TET H42 117 1.409 2.791 2.321 - 3TET H43 118 1.490 2.898 2.440 - 3TET H44 119 1.325 2.850 2.460 - 3TET H45 120 1.634 2.747 2.279 - 3TET H46 121 1.843 2.628 2.232 - 3TET H47 122 1.787 2.524 2.790 - 3TET H48 123 1.803 2.353 2.956 - 3TET H49 124 1.870 2.110 2.891 - 3TET H50 125 1.839 2.220 2.487 - 3TET H51 126 1.916 1.964 2.751 - 3TET H52 127 1.976 1.998 2.453 - 3TET H53 128 1.788 1.845 2.590 - 3TET H54 129 1.700 1.994 2.545 - 3TET H55 130 1.683 1.937 2.707 - 3TET H56 131 2.057 2.481 2.556 - 3TET H57 132 2.275 2.364 2.490 - 4TET C67 133 2.110 1.929 2.592 - 4TET O7 134 2.129 1.895 2.707 - 4TET C68 135 2.217 1.884 2.499 - 4TET C69 136 2.225 1.941 2.370 - 4TET C70 137 2.318 1.905 2.277 - 4TET C71 138 2.414 1.808 2.309 - 4TET C72 139 2.503 1.756 2.202 - 4TET C73 140 2.646 1.759 2.218 - 4TET C74 141 2.729 1.680 2.130 - 4TET C75 142 2.668 1.622 2.016 - 4TET O8 143 2.735 1.556 1.910 - 4TET C76 144 2.871 1.585 1.899 - 4TET C77 145 2.534 1.632 1.993 - 4TET C78 146 2.445 1.692 2.091 - 4TET C79 147 2.712 1.828 2.327 - 4TET C80 148 2.813 1.761 2.406 - 4TET C81 149 2.885 1.820 2.514 - 4TET C82 150 2.862 1.957 2.531 - 4TET C83 151 2.756 2.023 2.469 - 4TET C84 152 2.685 1.956 2.370 - 4TET C85 153 2.731 2.174 2.481 - 4TET N4 154 2.849 2.260 2.510 - 4TET C86 155 2.636 2.202 2.599 - 4TET C87 156 2.410 1.741 2.435 - 4TET C88 157 2.311 1.782 2.531 - 4TET H58 158 2.157 2.021 2.342 - 4TET H59 159 2.326 1.955 2.180 - 4TET H60 160 2.837 1.682 2.141 - 4TET H61 161 2.916 1.546 1.806 - 4TET H62 162 2.930 1.546 1.983 - 4TET H63 163 2.887 1.693 1.899 - 4TET H64 164 2.491 1.577 1.910 - 4TET H65 165 2.338 1.689 2.080 - 4TET H66 166 2.838 1.657 2.387 - 4TET H67 167 2.954 1.756 2.568 - 4TET H68 168 2.932 2.004 2.600 - 4TET H69 169 2.603 2.005 2.317 - 4TET H70 170 2.674 2.218 2.399 - 4TET H71 171 2.895 2.241 2.599 - 4TET H72 172 2.682 2.165 2.691 - 4TET H73 173 2.552 2.133 2.585 - 4TET H74 174 2.595 2.303 2.608 - 4TET H75 175 2.475 1.658 2.462 - 4TET H76 176 2.320 1.731 2.627 - 5CAP C89 177 1.718 2.894 1.468 - 5CAP O9 178 1.634 2.794 1.523 - 5CAP H77 179 1.669 2.939 1.380 - 5CAP H78 180 1.814 2.855 1.433 - 5CAP H79 181 1.726 2.980 1.536 - 6CAP C90 182 2.920 2.265 2.045 - 6CAP C91 183 2.997 2.285 2.175 - 6CAP C92 184 3.082 2.423 2.167 - 6CAP C93 185 3.094 2.168 2.189 - 6CAP O10 186 2.902 2.289 2.275 - 6CAP C94 187 2.940 2.279 2.408 - 6CAP O11 188 3.051 2.306 2.447 - 6CAP H80 189 2.849 2.347 2.031 - 6CAP H81 190 2.854 2.178 2.062 - 6CAP H82 191 2.977 2.258 1.953 - 6CAP H83 192 3.029 2.506 2.119 - 6CAP H84 193 3.177 2.397 2.119 - 6CAP H85 194 3.099 2.447 2.273 - 6CAP H86 195 3.035 2.081 2.217 - 6CAP H87 196 3.135 2.146 2.090 - 6CAP H88 197 3.175 2.175 2.263 - 4.35462 4.35462 4.35462 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20000.0 - 197 - 1TET C1 1 1.449 2.873 1.909 - 1TET O1 2 1.566 2.911 1.905 - 1TET C2 3 1.412 2.730 1.893 - 1TET C3 4 1.516 2.628 1.885 - 1TET C4 5 1.479 2.494 1.860 - 1TET C5 6 1.342 2.462 1.859 - 1TET C6 7 1.299 2.321 1.829 - 1TET C7 8 1.332 2.206 1.908 - 1TET C8 9 1.295 2.079 1.860 - 1TET C9 10 1.215 2.060 1.745 - 1TET O2 11 1.183 1.931 1.716 - 1TET C10 12 1.164 1.902 1.577 - 1TET C11 13 1.173 2.169 1.677 - 1TET C12 14 1.209 2.301 1.719 - 1TET C13 15 1.406 2.217 2.033 - 1TET C14 16 1.370 2.316 2.120 - 1TET C15 17 1.435 2.324 2.242 - 1TET C16 18 1.531 2.237 2.278 - 1TET C17 19 1.575 2.138 2.193 - 1TET C18 20 1.513 2.130 2.067 - 1TET C19 21 1.679 2.035 2.235 - 1TET N1 22 1.769 2.028 2.117 - 1TET C20 23 1.612 1.904 2.264 - 1TET C21 24 1.246 2.569 1.865 - 1TET C22 25 1.279 2.699 1.882 - 1TET H1 26 1.621 2.650 1.898 - 1TET H2 27 1.541 2.404 1.851 - 1TET H3 28 1.322 1.992 1.919 - 1TET H4 29 1.062 1.916 1.542 - 1TET H5 30 1.186 1.794 1.559 - 1TET H6 31 1.242 1.953 1.519 - 1TET H7 32 1.102 2.159 1.597 - 1TET H8 33 1.176 2.384 1.658 - 1TET H9 34 1.281 2.375 2.103 - 1TET H10 35 1.413 2.410 2.304 - 1TET H11 36 1.572 2.253 2.376 - 1TET H12 37 1.534 2.048 1.999 - 1TET H13 38 1.727 2.068 2.327 - 1TET H14 39 1.739 2.076 2.033 - 1TET H15 40 1.673 1.829 2.316 - 1TET H16 41 1.578 1.856 2.172 - 1TET H17 42 1.533 1.931 2.334 - 1TET H18 43 1.143 2.539 1.851 - 1TET H19 44 1.199 2.772 1.887 - 2TET C23 45 1.903 1.989 2.122 - 2TET O3 46 1.952 1.949 2.226 - 2TET C24 47 1.982 2.013 2.003 - 2TET C25 48 1.946 2.105 1.900 - 2TET C26 49 2.022 2.128 1.788 - 2TET C27 50 2.122 2.042 1.750 - 2TET C28 51 2.193 2.059 1.622 - 2TET C29 52 2.331 2.049 1.611 - 2TET C30 53 2.390 2.052 1.487 - 2TET C31 54 2.304 2.055 1.373 - 2TET O4 55 2.351 2.059 1.248 - 2TET C32 56 2.483 2.104 1.225 - 2TET C33 57 2.168 2.066 1.383 - 2TET C34 58 2.110 2.075 1.512 - 2TET C35 59 2.426 2.025 1.722 - 2TET C36 60 2.515 1.908 1.707 - 2TET C37 61 2.606 1.889 1.809 - 2TET C38 62 2.615 1.971 1.919 - 2TET C39 63 2.528 2.077 1.937 - 2TET C40 64 2.435 2.104 1.836 - 2TET C41 65 2.537 2.173 2.049 - 2TET N2 66 2.410 2.157 2.117 - 2TET C42 67 2.559 2.315 2.007 - 2TET C43 68 2.163 1.947 1.844 - 2TET C44 69 2.101 1.938 1.972 - 2TET H20 70 1.869 2.180 1.910 - 2TET H21 71 1.998 2.207 1.717 - 2TET H22 72 2.497 2.033 1.476 - 2TET H23 73 2.512 2.191 1.286 - 2TET H24 74 2.503 2.143 1.125 - 2TET H25 75 2.561 2.030 1.246 - 2TET H26 76 2.096 2.073 1.302 - 2TET H27 77 2.003 2.090 1.518 - 2TET H28 78 2.498 1.842 1.623 - 2TET H29 79 2.679 1.809 1.800 - 2TET H30 80 2.676 1.947 2.007 - 2TET H31 81 2.364 2.186 1.837 - 2TET H32 82 2.621 2.145 2.113 - 2TET H33 83 2.327 2.147 2.061 - 2TET H34 84 2.636 2.326 1.929 - 2TET H35 85 2.595 2.363 2.099 - 2TET H36 86 2.466 2.363 1.978 - 2TET H37 87 2.251 1.886 1.823 - 2TET H38 88 2.134 1.864 2.044 - 3TET C45 89 2.384 2.227 2.237 - 3TET O5 90 2.477 2.257 2.314 - 3TET C46 91 2.250 2.274 2.263 - 3TET C47 92 2.153 2.285 2.163 - 3TET C48 93 2.021 2.330 2.190 - 3TET C49 94 1.979 2.376 2.320 - 3TET C50 95 1.852 2.452 2.339 - 3TET C51 96 1.770 2.458 2.457 - 3TET C52 97 1.652 2.535 2.462 - 3TET C53 98 1.609 2.609 2.350 - 3TET O6 99 1.491 2.684 2.354 - 3TET C54 100 1.496 2.819 2.299 - 3TET C55 101 1.685 2.608 2.230 - 3TET C56 102 1.798 2.522 2.227 - 3TET C57 103 1.797 2.375 2.582 - 3TET C58 104 1.798 2.430 2.711 - 3TET C59 105 1.842 2.344 2.815 - 3TET C60 106 1.867 2.206 2.802 - 3TET C61 107 1.855 2.150 2.676 - 3TET C62 108 1.826 2.238 2.569 - 3TET C63 109 1.881 2.002 2.656 - 3TET N3 110 1.995 1.985 2.565 - 3TET C64 111 1.755 1.930 2.602 - 3TET C65 112 2.078 2.365 2.421 - 3TET C66 113 2.211 2.319 2.391 - 3TET H39 114 2.167 2.253 2.061 - 3TET H40 115 1.945 2.332 2.112 - 3TET H41 116 1.590 2.524 2.551 - 3TET H42 117 1.532 2.819 2.196 - 3TET H43 118 1.564 2.875 2.364 - 3TET H44 119 1.402 2.871 2.320 - 3TET H45 120 1.651 2.654 2.138 - 3TET H46 121 1.847 2.516 2.130 - 3TET H47 122 1.772 2.534 2.733 - 3TET H48 123 1.854 2.390 2.913 - 3TET H49 124 1.901 2.135 2.877 - 3TET H50 125 1.811 2.193 2.470 - 3TET H51 126 1.904 1.949 2.749 - 3TET H52 127 1.987 2.015 2.469 - 3TET H53 128 1.714 1.996 2.524 - 3TET H54 129 1.682 1.923 2.684 - 3TET H55 130 1.781 1.833 2.558 - 3TET H56 131 2.055 2.400 2.521 - 3TET H57 132 2.282 2.312 2.474 - 4TET C67 133 2.122 1.940 2.603 - 4TET O7 134 2.141 1.919 2.723 - 4TET C68 135 2.223 1.905 2.501 - 4TET C69 136 2.221 1.938 2.366 - 4TET C70 137 2.315 1.890 2.273 - 4TET C71 138 2.415 1.800 2.313 - 4TET C72 139 2.504 1.744 2.207 - 4TET C73 140 2.643 1.729 2.218 - 4TET C74 141 2.712 1.659 2.117 - 4TET C75 142 2.648 1.605 2.006 - 4TET O8 143 2.729 1.534 1.921 - 4TET C76 144 2.656 1.450 1.829 - 4TET C77 145 2.509 1.622 1.998 - 4TET C78 146 2.435 1.694 2.093 - 4TET C79 147 2.721 1.797 2.323 - 4TET C80 148 2.793 1.717 2.413 - 4TET C81 149 2.868 1.768 2.513 - 4TET C82 150 2.869 1.905 2.539 - 4TET C83 151 2.794 1.991 2.456 - 4TET C84 152 2.722 1.939 2.348 - 4TET C85 153 2.791 2.139 2.478 - 4TET N4 154 2.928 2.184 2.493 - 4TET C86 155 2.715 2.176 2.592 - 4TET C87 156 2.416 1.760 2.445 - 4TET C88 157 2.323 1.812 2.539 - 4TET H58 158 2.152 2.009 2.323 - 4TET H59 159 2.317 1.931 2.173 - 4TET H60 160 2.820 1.664 2.111 - 4TET H61 161 2.718 1.381 1.770 - 4TET H62 162 2.608 1.517 1.757 - 4TET H63 163 2.592 1.382 1.885 - 4TET H64 164 2.450 1.589 1.914 - 4TET H65 165 2.328 1.700 2.077 - 4TET H66 166 2.776 1.610 2.404 - 4TET H67 167 2.922 1.704 2.581 - 4TET H68 168 2.938 1.943 2.615 - 4TET H69 169 2.659 2.005 2.289 - 4TET H70 170 2.745 2.183 2.388 - 4TET H71 171 2.984 2.136 2.563 - 4TET H72 172 2.753 2.132 2.685 - 4TET H73 173 2.608 2.151 2.584 - 4TET H74 174 2.719 2.284 2.609 - 4TET H75 175 2.494 1.692 2.479 - 4TET H76 176 2.334 1.787 2.644 - 5CAP C89 177 1.367 3.091 1.966 - 5CAP O9 178 1.345 2.956 1.916 - 5CAP H77 179 1.435 3.140 1.896 - 5CAP H78 180 1.406 3.089 2.068 - 5CAP H79 181 1.269 3.141 1.970 - 6CAP C90 182 2.896 2.435 2.105 - 6CAP C91 183 2.998 2.391 2.200 - 6CAP C92 184 3.060 2.512 2.281 - 6CAP C93 185 3.112 2.313 2.120 - 6CAP O10 186 2.939 2.298 2.287 - 6CAP C94 187 3.002 2.254 2.401 - 6CAP O11 188 3.120 2.250 2.430 - 6CAP H80 189 2.938 2.503 2.029 - 6CAP H81 190 2.821 2.499 2.151 - 6CAP H82 191 2.848 2.351 2.056 - 6CAP H83 192 3.129 2.572 2.220 - 6CAP H84 193 3.126 2.477 2.361 - 6CAP H85 194 2.979 2.569 2.327 - 6CAP H86 195 3.142 2.381 2.041 - 6CAP H87 196 3.194 2.281 2.186 - 6CAP H88 197 3.070 2.227 2.067 - 4.34826 4.34826 4.34826 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22000.0 - 197 - 1TET C1 1 1.779 2.448 1.588 - 1TET O1 2 1.845 2.531 1.647 - 1TET C2 3 1.650 2.408 1.652 - 1TET C3 4 1.585 2.294 1.615 - 1TET C4 5 1.476 2.245 1.686 - 1TET C5 6 1.429 2.304 1.804 - 1TET C6 7 1.314 2.252 1.882 - 1TET C7 8 1.299 2.246 2.019 - 1TET C8 9 1.185 2.200 2.074 - 1TET C9 10 1.071 2.163 1.995 - 1TET O2 11 0.961 2.119 2.058 - 1TET C10 12 0.941 1.979 2.029 - 1TET C11 13 1.083 2.175 1.857 - 1TET C12 14 1.204 2.213 1.807 - 1TET C13 15 1.404 2.264 2.113 - 1TET C14 16 1.397 2.362 2.215 - 1TET C15 17 1.492 2.367 2.317 - 1TET C16 18 1.605 2.275 2.313 - 1TET C17 19 1.609 2.177 2.214 - 1TET C18 20 1.506 2.166 2.119 - 1TET C19 21 1.714 2.071 2.218 - 1TET N1 22 1.797 2.089 2.099 - 1TET C20 23 1.654 1.930 2.228 - 1TET C21 24 1.497 2.425 1.843 - 1TET C22 25 1.602 2.476 1.767 - 1TET H1 26 1.625 2.241 1.530 - 1TET H2 27 1.423 2.156 1.653 - 1TET H3 28 1.174 2.186 2.180 - 1TET H4 29 1.032 1.919 2.044 - 1TET H5 30 0.904 1.968 1.927 - 1TET H6 31 0.868 1.935 2.099 - 1TET H7 32 0.999 2.150 1.792 - 1TET H8 33 1.207 2.223 1.698 - 1TET H9 34 1.318 2.437 2.212 - 1TET H10 35 1.491 2.435 2.400 - 1TET H11 36 1.680 2.295 2.388 - 1TET H12 37 1.492 2.079 2.055 - 1TET H13 38 1.781 2.082 2.303 - 1TET H14 39 1.769 2.152 2.025 - 1TET H15 40 1.736 1.857 2.232 - 1TET H16 41 1.587 1.918 2.141 - 1TET H17 42 1.593 1.925 2.318 - 1TET H18 43 1.478 2.480 1.935 - 1TET H19 44 1.653 2.566 1.804 - 2TET C23 45 1.922 2.026 2.070 - 2TET O3 46 1.966 1.956 2.160 - 2TET C24 47 1.987 2.039 1.930 - 2TET C25 48 1.942 2.142 1.838 - 2TET C26 49 1.988 2.145 1.709 - 2TET C27 50 2.095 2.055 1.669 - 2TET C28 51 2.151 2.071 1.537 - 2TET C29 52 2.289 2.089 1.511 - 2TET C30 53 2.339 2.119 1.381 - 2TET C31 54 2.251 2.125 1.276 - 2TET O4 55 2.305 2.158 1.155 - 2TET C32 56 2.223 2.161 1.040 - 2TET C33 57 2.113 2.094 1.301 - 2TET C34 58 2.060 2.071 1.429 - 2TET C35 59 2.391 2.068 1.615 - 2TET C36 60 2.458 1.945 1.614 - 2TET C37 61 2.548 1.921 1.716 - 2TET C38 62 2.563 2.009 1.823 - 2TET C39 63 2.490 2.123 1.828 - 2TET C40 64 2.406 2.157 1.720 - 2TET C41 65 2.515 2.219 1.940 - 2TET N2 66 2.390 2.246 2.007 - 2TET C42 67 2.578 2.343 1.879 - 2TET C43 68 2.141 1.959 1.763 - 2TET C44 69 2.084 1.950 1.892 - 2TET H20 70 1.860 2.205 1.871 - 2TET H21 71 1.945 2.224 1.648 - 2TET H22 72 2.447 2.121 1.369 - 2TET H23 73 2.276 2.207 0.956 - 2TET H24 74 2.135 2.223 1.061 - 2TET H25 75 2.194 2.059 1.012 - 2TET H26 76 2.045 2.088 1.216 - 2TET H27 77 1.953 2.061 1.440 - 2TET H28 78 2.435 1.873 1.535 - 2TET H29 79 2.612 1.834 1.711 - 2TET H30 80 2.639 1.982 1.896 - 2TET H31 81 2.353 2.252 1.710 - 2TET H32 82 2.585 2.176 2.014 - 2TET H33 83 2.306 2.260 1.953 - 2TET H34 84 2.503 2.390 1.815 - 2TET H35 85 2.661 2.311 1.815 - 2TET H36 86 2.619 2.412 1.954 - 2TET H37 87 2.219 1.893 1.728 - 2TET H38 88 2.122 1.867 1.951 - 3TET C45 89 2.381 2.292 2.140 - 3TET O5 90 2.483 2.320 2.199 - 3TET C46 91 2.254 2.344 2.189 - 3TET C47 92 2.137 2.316 2.119 - 3TET C48 93 2.013 2.378 2.154 - 3TET C49 94 2.011 2.468 2.263 - 3TET C50 95 1.885 2.535 2.303 - 3TET C51 96 1.849 2.553 2.442 - 3TET C52 97 1.724 2.618 2.461 - 3TET C53 98 1.647 2.670 2.361 - 3TET O6 99 1.528 2.738 2.402 - 3TET C54 100 1.421 2.748 2.308 - 3TET C55 101 1.685 2.652 2.230 - 3TET C56 102 1.801 2.583 2.201 - 3TET C57 103 1.925 2.507 2.558 - 3TET C58 104 1.953 2.595 2.667 - 3TET C59 105 2.023 2.542 2.779 - 3TET C60 106 2.063 2.408 2.774 - 3TET C61 107 2.026 2.320 2.674 - 3TET C62 108 1.967 2.378 2.565 - 3TET C63 109 2.059 2.170 2.689 - 3TET N3 110 2.169 2.134 2.599 - 3TET C64 111 1.930 2.092 2.654 - 3TET C65 112 2.132 2.499 2.333 - 3TET C66 113 2.246 2.426 2.302 - 3TET H39 114 2.127 2.250 2.033 - 3TET H40 115 1.922 2.347 2.104 - 3TET H41 116 1.690 2.635 2.562 - 3TET H42 117 1.430 2.665 2.237 - 3TET H43 118 1.435 2.843 2.253 - 3TET H44 119 1.321 2.753 2.353 - 3TET H45 120 1.627 2.696 2.150 - 3TET H46 121 1.832 2.583 2.096 - 3TET H47 122 1.910 2.695 2.665 - 3TET H48 123 2.048 2.606 2.863 - 3TET H49 124 2.123 2.372 2.857 - 3TET H50 125 1.937 2.316 2.481 - 3TET H51 126 2.087 2.144 2.791 - 3TET H52 127 2.198 2.193 2.521 - 3TET H53 128 1.897 2.117 2.553 - 3TET H54 129 1.846 2.105 2.723 - 3TET H55 130 1.956 1.986 2.662 - 3TET H56 131 2.132 2.567 2.417 - 3TET H57 132 2.340 2.433 2.356 - 4TET C67 133 2.250 2.022 2.611 - 4TET O7 134 2.235 1.947 2.705 - 4TET C68 135 2.321 1.977 2.491 - 4TET C69 136 2.287 2.022 2.363 - 4TET C70 137 2.351 1.969 2.251 - 4TET C71 138 2.455 1.875 2.263 - 4TET C72 139 2.522 1.816 2.145 - 4TET C73 140 2.662 1.814 2.138 - 4TET C74 141 2.720 1.724 2.038 - 4TET C75 142 2.637 1.650 1.953 - 4TET O8 143 2.702 1.567 1.861 - 4TET C76 144 2.623 1.487 1.769 - 4TET C77 145 2.499 1.658 1.959 - 4TET C78 146 2.440 1.743 2.059 - 4TET C79 147 2.754 1.879 2.232 - 4TET C80 148 2.866 1.820 2.294 - 4TET C81 149 2.951 1.883 2.387 - 4TET C82 150 2.926 2.020 2.420 - 4TET C83 151 2.811 2.080 2.366 - 4TET C84 152 2.728 2.009 2.273 - 4TET C85 153 2.775 2.223 2.405 - 4TET N4 154 2.634 2.237 2.454 - 4TET C86 155 2.796 2.314 2.290 - 4TET C87 156 2.490 1.830 2.395 - 4TET C88 157 2.421 1.881 2.505 - 4TET H58 158 2.210 2.097 2.349 - 4TET H59 159 2.319 2.006 2.154 - 4TET H60 160 2.827 1.723 2.019 - 4TET H61 161 2.557 1.416 1.819 - 4TET H62 162 2.693 1.426 1.713 - 4TET H63 163 2.563 1.549 1.701 - 4TET H64 164 2.431 1.604 1.895 - 4TET H65 165 2.336 1.744 2.088 - 4TET H66 166 2.896 1.720 2.263 - 4TET H67 167 3.034 1.834 2.438 - 4TET H68 168 2.978 2.076 2.496 - 4TET H69 169 2.643 2.062 2.231 - 4TET H70 170 2.840 2.249 2.489 - 4TET H71 171 2.561 2.258 2.386 - 4TET H72 172 2.767 2.414 2.322 - 4TET H73 173 2.724 2.284 2.214 - 4TET H74 174 2.898 2.308 2.252 - 4TET H75 175 2.575 1.763 2.405 - 4TET H76 176 2.459 1.854 2.602 - 5CAP C89 177 1.958 2.428 1.428 - 5CAP O9 178 1.826 2.383 1.483 - 5CAP H77 179 1.953 2.525 1.380 - 5CAP H78 180 1.994 2.358 1.352 - 5CAP H79 181 2.033 2.445 1.506 - 6CAP C90 182 2.544 2.044 2.836 - 6CAP C91 183 2.661 2.139 2.808 - 6CAP C92 184 2.788 2.067 2.846 - 6CAP C93 185 2.635 2.271 2.880 - 6CAP O10 186 2.687 2.151 2.666 - 6CAP C94 187 2.601 2.207 2.577 - 6CAP O11 188 2.478 2.227 2.596 - 6CAP H80 189 2.541 2.026 2.944 - 6CAP H81 190 2.559 1.944 2.793 - 6CAP H82 191 2.449 2.092 2.812 - 6CAP H83 192 2.784 2.026 2.947 - 6CAP H84 193 2.872 2.135 2.830 - 6CAP H85 194 2.807 1.979 2.784 - 6CAP H86 195 2.633 2.254 2.988 - 6CAP H87 196 2.719 2.340 2.863 - 6CAP H88 197 2.545 2.318 2.840 - 4.35275 4.35275 4.35275 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 28000.0 - 197 - 1TET C1 1 1.720 2.347 1.493 - 1TET O1 2 1.838 2.325 1.472 - 1TET C2 3 1.689 2.441 1.609 - 1TET C3 4 1.566 2.506 1.612 - 1TET C4 5 1.538 2.601 1.712 - 1TET C5 6 1.635 2.640 1.806 - 1TET C6 7 1.606 2.743 1.908 - 1TET C7 8 1.643 2.730 2.044 - 1TET C8 9 1.631 2.843 2.129 - 1TET C9 10 1.562 2.953 2.092 - 1TET O2 11 1.546 3.058 2.178 - 1TET C10 12 1.577 3.189 2.127 - 1TET C11 13 1.507 2.958 1.961 - 1TET C12 14 1.536 2.858 1.867 - 1TET C13 15 1.707 2.613 2.106 - 1TET C14 16 1.822 2.624 2.186 - 1TET C15 17 1.872 2.521 2.259 - 1TET C16 18 1.815 2.389 2.244 - 1TET C17 19 1.708 2.370 2.149 - 1TET C18 20 1.658 2.481 2.082 - 1TET C19 21 1.658 2.226 2.112 - 1TET N1 22 1.733 2.186 2.002 - 1TET C20 23 1.502 2.217 2.097 - 1TET C21 24 1.764 2.584 1.796 - 1TET C22 25 1.788 2.485 1.700 - 1TET H1 26 1.491 2.477 1.540 - 1TET H2 27 1.435 2.629 1.729 - 1TET H3 28 1.668 2.834 2.230 - 1TET H4 29 1.534 3.195 2.027 - 1TET H5 30 1.686 3.199 2.131 - 1TET H6 31 1.534 3.271 2.185 - 1TET H7 32 1.442 3.040 1.933 - 1TET H8 33 1.506 2.865 1.763 - 1TET H9 34 1.865 2.724 2.191 - 1TET H10 35 1.952 2.540 2.330 - 1TET H11 36 1.850 2.303 2.298 - 1TET H12 37 1.578 2.468 2.008 - 1TET H13 38 1.679 2.175 2.206 - 1TET H14 39 1.781 2.253 1.942 - 1TET H15 40 1.451 2.258 2.185 - 1TET H16 41 1.472 2.112 2.098 - 1TET H17 42 1.467 2.265 2.005 - 1TET H18 43 1.844 2.621 1.860 - 1TET H19 44 1.888 2.443 1.697 - 2TET C23 45 1.763 2.050 1.976 - 2TET O3 46 1.723 1.962 2.053 - 2TET C24 47 1.850 2.008 1.868 - 2TET C25 48 1.882 2.110 1.773 - 2TET C26 49 1.966 2.085 1.668 - 2TET C27 50 2.036 1.959 1.665 - 2TET C28 51 2.115 1.918 1.542 - 2TET C29 52 2.242 1.852 1.541 - 2TET C30 53 2.309 1.832 1.421 - 2TET C31 54 2.245 1.859 1.303 - 2TET O4 55 2.302 1.835 1.181 - 2TET C32 56 2.417 1.747 1.152 - 2TET C33 57 2.115 1.914 1.302 - 2TET C34 58 2.056 1.956 1.415 - 2TET C35 59 2.311 1.828 1.668 - 2TET C36 60 2.364 1.701 1.700 - 2TET C37 61 2.425 1.680 1.819 - 2TET C38 62 2.439 1.787 1.913 - 2TET C39 63 2.396 1.916 1.883 - 2TET C40 64 2.335 1.934 1.754 - 2TET C41 65 2.416 2.025 1.983 - 2TET N2 66 2.288 2.019 2.057 - 2TET C42 67 2.457 2.156 1.918 - 2TET C43 68 2.006 1.858 1.755 - 2TET C44 69 1.910 1.880 1.855 - 2TET H20 70 1.836 2.207 1.772 - 2TET H21 71 1.982 2.156 1.587 - 2TET H22 72 2.409 1.787 1.424 - 2TET H23 73 2.425 1.661 1.221 - 2TET H24 74 2.510 1.803 1.167 - 2TET H25 75 2.411 1.706 1.050 - 2TET H26 76 2.051 1.933 1.217 - 2TET H27 77 1.953 1.988 1.406 - 2TET H28 78 2.355 1.623 1.625 - 2TET H29 79 2.462 1.581 1.843 - 2TET H30 80 2.494 1.770 2.005 - 2TET H31 81 2.299 2.032 1.723 - 2TET H32 82 2.496 1.992 2.050 - 2TET H33 83 2.224 1.946 2.026 - 2TET H34 84 2.480 2.231 1.994 - 2TET H35 85 2.376 2.192 1.854 - 2TET H36 86 2.544 2.137 1.855 - 2TET H37 87 2.065 1.768 1.742 - 2TET H38 88 1.886 1.800 1.925 - 3TET C45 89 2.254 2.080 2.171 - 3TET O5 90 2.325 2.171 2.209 - 3TET C46 91 2.137 2.049 2.251 - 3TET C47 92 2.042 1.956 2.202 - 3TET C48 93 1.930 1.928 2.275 - 3TET C49 94 1.907 1.988 2.404 - 3TET C50 95 1.781 1.959 2.477 - 3TET C51 96 1.760 1.944 2.617 - 3TET C52 97 1.628 1.913 2.663 - 3TET C53 98 1.514 1.916 2.581 - 3TET O6 99 1.391 1.891 2.636 - 3TET C54 100 1.293 1.819 2.565 - 3TET C55 101 1.534 1.931 2.446 - 3TET C56 102 1.663 1.953 2.398 - 3TET C57 103 1.866 1.942 2.718 - 3TET C58 104 1.868 2.038 2.815 - 3TET C59 105 1.967 2.038 2.918 - 3TET C60 106 2.066 1.934 2.908 - 3TET C61 107 2.060 1.831 2.821 - 3TET C62 108 1.960 1.836 2.718 - 3TET C63 109 2.158 1.715 2.816 - 3TET N3 110 2.255 1.762 2.720 - 3TET C64 111 2.115 1.570 2.794 - 3TET C65 112 1.999 2.083 2.454 - 3TET C66 113 2.111 2.113 2.374 - 3TET H39 114 2.065 1.903 2.110 - 3TET H40 115 1.853 1.861 2.235 - 3TET H41 116 1.617 1.877 2.765 - 3TET H42 117 1.274 1.861 2.466 - 3TET H43 118 1.195 1.821 2.614 - 3TET H44 119 1.323 1.714 2.560 - 3TET H45 120 1.450 1.930 2.378 - 3TET H46 121 1.662 1.960 2.290 - 3TET H47 122 1.795 2.118 2.810 - 3TET H48 123 1.969 2.123 2.986 - 3TET H49 124 2.143 1.941 2.984 - 3TET H50 125 1.965 1.762 2.639 - 3TET H51 126 2.200 1.712 2.916 - 3TET H52 127 2.217 1.813 2.640 - 3TET H53 128 2.060 1.552 2.702 - 3TET H54 129 2.053 1.547 2.880 - 3TET H55 130 2.205 1.509 2.802 - 3TET H56 131 1.984 2.139 2.546 - 3TET H57 132 2.189 2.184 2.406 - 4TET C67 133 2.387 1.737 2.727 - 4TET O7 134 2.443 1.668 2.817 - 4TET C68 135 2.472 1.772 2.607 - 4TET C69 136 2.423 1.868 2.514 - 4TET C70 137 2.492 1.886 2.397 - 4TET C71 138 2.618 1.825 2.368 - 4TET C72 139 2.694 1.858 2.241 - 4TET C73 140 2.742 1.985 2.198 - 4TET C74 141 2.791 1.998 2.073 - 4TET C75 142 2.809 1.893 1.983 - 4TET O8 143 2.863 1.923 1.860 - 4TET C76 144 2.796 1.865 1.751 - 4TET C77 145 2.774 1.771 2.028 - 4TET C78 146 2.711 1.753 2.147 - 4TET C79 147 2.729 2.107 2.284 - 4TET C80 148 2.779 2.102 2.413 - 4TET C81 149 2.782 2.222 2.495 - 4TET C82 150 2.724 2.341 2.445 - 4TET C83 151 2.675 2.344 2.310 - 4TET C84 152 2.679 2.227 2.227 - 4TET C85 153 2.608 2.465 2.255 - 4TET N4 154 2.464 2.441 2.255 - 4TET C86 155 2.649 2.512 2.115 - 4TET C87 156 2.666 1.727 2.457 - 4TET C88 157 2.595 1.702 2.581 - 4TET H58 158 2.338 1.933 2.533 - 4TET H59 159 2.457 1.952 2.318 - 4TET H60 160 2.835 2.095 2.050 - 4TET H61 161 2.688 1.874 1.761 - 4TET H62 162 2.827 1.761 1.759 - 4TET H63 163 2.830 1.908 1.656 - 4TET H64 164 2.792 1.693 1.954 - 4TET H65 165 2.678 1.653 2.178 - 4TET H66 166 2.812 2.008 2.455 - 4TET H67 167 2.805 2.212 2.600 - 4TET H68 168 2.712 2.424 2.513 - 4TET H69 169 2.635 2.231 2.128 - 4TET H70 170 2.642 2.546 2.320 - 4TET H71 171 2.432 2.345 2.262 - 4TET H72 172 2.650 2.440 2.033 - 4TET H73 173 2.753 2.544 2.119 - 4TET H74 174 2.593 2.600 2.081 - 4TET H75 175 2.760 1.679 2.433 - 4TET H76 176 2.643 1.641 2.656 - 5CAP C89 177 1.642 2.217 1.316 - 5CAP O9 178 1.616 2.311 1.408 - 5CAP H77 179 1.689 2.266 1.231 - 5CAP H78 180 1.544 2.183 1.282 - 5CAP H79 181 1.712 2.138 1.347 - 6CAP C90 182 2.295 2.758 2.490 - 6CAP C91 183 2.327 2.783 2.341 - 6CAP C92 184 2.394 2.920 2.332 - 6CAP C93 185 2.192 2.799 2.263 - 6CAP O10 186 2.416 2.679 2.290 - 6CAP C94 187 2.377 2.549 2.289 - 6CAP O11 188 2.270 2.508 2.335 - 6CAP H80 189 2.194 2.718 2.503 - 6CAP H81 190 2.295 2.852 2.546 - 6CAP H82 191 2.358 2.681 2.534 - 6CAP H83 192 2.332 2.998 2.377 - 6CAP H84 193 2.399 2.951 2.228 - 6CAP H85 194 2.491 2.916 2.382 - 6CAP H86 195 2.129 2.876 2.308 - 6CAP H87 196 2.190 2.828 2.158 - 6CAP H88 197 2.137 2.705 2.268 - 4.36516 4.36516 4.36516 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30000.0 - 197 - 1TET C1 1 1.906 2.404 1.668 - 1TET O1 2 1.992 2.443 1.743 - 1TET C2 3 1.769 2.394 1.709 - 1TET C3 4 1.681 2.303 1.653 - 1TET C4 5 1.548 2.295 1.688 - 1TET C5 6 1.493 2.378 1.787 - 1TET C6 7 1.350 2.366 1.830 - 1TET C7 8 1.307 2.368 1.964 - 1TET C8 9 1.167 2.363 1.990 - 1TET C9 10 1.075 2.362 1.886 - 1TET O2 11 0.939 2.360 1.911 - 1TET C10 12 0.853 2.404 1.808 - 1TET C11 13 1.119 2.356 1.755 - 1TET C12 14 1.254 2.350 1.727 - 1TET C13 15 1.388 2.352 2.088 - 1TET C14 16 1.366 2.433 2.202 - 1TET C15 17 1.436 2.426 2.319 - 1TET C16 18 1.539 2.331 2.327 - 1TET C17 19 1.568 2.249 2.214 - 1TET C18 20 1.499 2.264 2.098 - 1TET C19 21 1.686 2.152 2.228 - 1TET N1 22 1.754 2.122 2.100 - 1TET C20 23 1.631 2.026 2.299 - 1TET C21 24 1.585 2.462 1.852 - 1TET C22 25 1.721 2.469 1.813 - 1TET H1 26 1.712 2.232 1.576 - 1TET H2 27 1.483 2.222 1.641 - 1TET H3 28 1.131 2.355 2.092 - 1TET H4 29 0.836 2.319 1.740 - 1TET H5 30 0.901 2.491 1.762 - 1TET H6 31 0.759 2.437 1.853 - 1TET H7 32 1.042 2.353 1.680 - 1TET H8 33 1.293 2.348 1.626 - 1TET H9 34 1.278 2.497 2.198 - 1TET H10 35 1.411 2.488 2.405 - 1TET H11 36 1.599 2.315 2.416 - 1TET H12 37 1.525 2.204 2.011 - 1TET H13 38 1.766 2.194 2.289 - 1TET H14 39 1.725 2.183 2.024 - 1TET H15 40 1.591 2.031 2.400 - 1TET H16 41 1.718 1.959 2.301 - 1TET H17 42 1.560 1.970 2.239 - 1TET H18 43 1.550 2.522 1.936 - 1TET H19 44 1.792 2.538 1.857 - 2TET C23 45 1.877 2.062 2.087 - 2TET O3 46 1.939 2.018 2.189 - 2TET C24 47 1.946 2.049 1.952 - 2TET C25 48 1.890 2.085 1.827 - 2TET C26 49 1.957 2.051 1.706 - 2TET C27 50 2.080 1.983 1.712 - 2TET C28 51 2.150 1.948 1.585 - 2TET C29 52 2.290 1.970 1.567 - 2TET C30 53 2.348 1.925 1.445 - 2TET C31 54 2.276 1.874 1.338 - 2TET O4 55 2.335 1.829 1.218 - 2TET C32 56 2.481 1.810 1.222 - 2TET C33 57 2.139 1.856 1.362 - 2TET C34 58 2.078 1.896 1.478 - 2TET C35 59 2.379 2.030 1.668 - 2TET C36 60 2.494 1.964 1.710 - 2TET C37 61 2.577 2.020 1.807 - 2TET C38 62 2.535 2.141 1.864 - 2TET C39 63 2.426 2.217 1.823 - 2TET C40 64 2.346 2.159 1.720 - 2TET C41 65 2.390 2.347 1.889 - 2TET N2 66 2.274 2.325 1.975 - 2TET C42 67 2.366 2.464 1.793 - 2TET C43 68 2.134 1.942 1.838 - 2TET C44 69 2.058 1.974 1.950 - 2TET H20 70 1.799 2.141 1.808 - 2TET H21 71 1.909 2.069 1.610 - 2TET H22 72 2.456 1.935 1.440 - 2TET H23 73 2.517 1.765 1.130 - 2TET H24 74 2.515 1.749 1.307 - 2TET H25 75 2.530 1.907 1.217 - 2TET H26 76 2.081 1.808 1.285 - 2TET H27 77 1.972 1.879 1.490 - 2TET H28 78 2.532 1.880 1.651 - 2TET H29 79 2.676 1.982 1.832 - 2TET H30 80 2.601 2.177 1.942 - 2TET H31 81 2.265 2.217 1.677 - 2TET H32 82 2.474 2.376 1.952 - 2TET H33 83 2.183 2.361 1.948 - 2TET H34 84 2.262 2.455 1.760 - 2TET H35 85 2.437 2.453 1.709 - 2TET H36 86 2.378 2.561 1.842 - 2TET H37 87 2.224 1.884 1.852 - 2TET H38 88 2.102 1.946 2.046 - 3TET C45 89 2.276 2.303 2.118 - 3TET O5 90 2.391 2.278 2.162 - 3TET C46 91 2.162 2.326 2.208 - 3TET C47 92 2.038 2.377 2.157 - 3TET C48 93 1.939 2.409 2.243 - 3TET C49 94 1.960 2.412 2.385 - 3TET C50 95 1.849 2.457 2.480 - 3TET C51 96 1.826 2.404 2.610 - 3TET C52 97 1.715 2.458 2.686 - 3TET C53 98 1.635 2.563 2.643 - 3TET O6 99 1.539 2.600 2.726 - 3TET C54 100 1.514 2.747 2.743 - 3TET C55 101 1.658 2.611 2.510 - 3TET C56 102 1.768 2.567 2.431 - 3TET C57 103 1.909 2.300 2.671 - 3TET C58 104 1.956 2.318 2.802 - 3TET C59 105 2.038 2.226 2.864 - 3TET C60 106 2.066 2.101 2.804 - 3TET C61 107 2.009 2.072 2.680 - 3TET C62 108 1.938 2.174 2.617 - 3TET C63 109 2.038 1.938 2.614 - 3TET N3 110 2.126 1.976 2.498 - 3TET C64 111 1.918 1.878 2.550 - 3TET C65 112 2.080 2.355 2.429 - 3TET C66 113 2.183 2.312 2.345 - 3TET H39 114 2.026 2.389 2.050 - 3TET H40 115 1.843 2.450 2.210 - 3TET H41 116 1.715 2.411 2.785 - 3TET H42 117 1.411 2.774 2.717 - 3TET H43 118 1.578 2.812 2.684 - 3TET H44 119 1.534 2.763 2.849 - 3TET H45 120 1.594 2.693 2.478 - 3TET H46 121 1.778 2.610 2.331 - 3TET H47 122 1.944 2.408 2.860 - 3TET H48 123 2.089 2.250 2.957 - 3TET H49 124 2.120 2.023 2.856 - 3TET H50 125 1.895 2.160 2.518 - 3TET H51 126 2.083 1.864 2.681 - 3TET H52 127 2.094 1.965 2.403 - 3TET H53 128 1.930 1.774 2.520 - 3TET H54 129 1.888 1.933 2.459 - 3TET H55 130 1.829 1.887 2.613 - 3TET H56 131 2.102 2.342 2.535 - 3TET H57 132 2.278 2.276 2.385 - 4TET C67 133 2.263 1.955 2.517 - 4TET O7 134 2.307 1.948 2.628 - 4TET C68 135 2.353 1.923 2.405 - 4TET C69 136 2.320 1.968 2.274 - 4TET C70 137 2.401 1.928 2.168 - 4TET C71 138 2.515 1.847 2.184 - 4TET C72 139 2.592 1.802 2.074 - 4TET C73 140 2.728 1.826 2.062 - 4TET C74 141 2.806 1.753 1.971 - 4TET C75 142 2.747 1.651 1.890 - 4TET O8 143 2.837 1.581 1.812 - 4TET C76 144 2.780 1.485 1.723 - 4TET C77 145 2.606 1.633 1.897 - 4TET C78 146 2.534 1.705 1.990 - 4TET C79 147 2.794 1.933 2.149 - 4TET C80 148 2.924 1.905 2.205 - 4TET C81 149 3.001 2.002 2.265 - 4TET C82 150 2.947 2.129 2.287 - 4TET C83 151 2.819 2.160 2.248 - 4TET C84 152 2.742 2.062 2.185 - 4TET C85 153 2.770 2.299 2.272 - 4TET N4 154 2.649 2.291 2.350 - 4TET C86 155 2.745 2.364 2.137 - 4TET C87 156 2.556 1.817 2.322 - 4TET C88 157 2.476 1.857 2.426 - 4TET H58 158 2.237 2.034 2.252 - 4TET H59 159 2.386 1.968 2.069 - 4TET H60 160 2.911 1.776 1.965 - 4TET H61 161 2.864 1.443 1.665 - 4TET H62 162 2.708 1.522 1.651 - 4TET H63 163 2.742 1.412 1.794 - 4TET H64 164 2.557 1.553 1.842 - 4TET H65 165 2.429 1.679 2.000 - 4TET H66 166 2.976 1.810 2.202 - 4TET H67 167 3.096 1.978 2.310 - 4TET H68 168 3.017 2.194 2.337 - 4TET H69 169 2.645 2.095 2.150 - 4TET H70 170 2.843 2.359 2.326 - 4TET H71 171 2.564 2.273 2.298 - 4TET H72 172 2.838 2.361 2.078 - 4TET H73 173 2.714 2.466 2.154 - 4TET H74 174 2.664 2.318 2.080 - 4TET H75 175 2.650 1.766 2.346 - 4TET H76 176 2.519 1.825 2.521 - 5CAP C89 177 2.069 2.355 1.493 - 5CAP O9 178 1.933 2.362 1.537 - 5CAP H77 179 2.120 2.279 1.553 - 5CAP H78 180 2.117 2.454 1.498 - 5CAP H79 181 2.079 2.312 1.393 - 6CAP C90 182 2.554 2.175 2.763 - 6CAP C91 183 2.505 2.296 2.685 - 6CAP C92 184 2.562 2.415 2.752 - 6CAP C93 185 2.354 2.301 2.709 - 6CAP O10 186 2.520 2.285 2.544 - 6CAP C94 187 2.644 2.261 2.484 - 6CAP O11 188 2.752 2.236 2.536 - 6CAP H80 189 2.664 2.175 2.761 - 6CAP H81 190 2.514 2.086 2.712 - 6CAP H82 191 2.525 2.176 2.867 - 6CAP H83 192 2.571 2.407 2.861 - 6CAP H84 193 2.506 2.504 2.724 - 6CAP H85 194 2.666 2.421 2.721 - 6CAP H86 195 2.334 2.307 2.816 - 6CAP H87 196 2.321 2.397 2.665 - 6CAP H88 197 2.297 2.220 2.663 - 4.36768 4.36768 4.36768 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36000.0 - 197 - 1TET C1 1 1.703 2.411 1.560 - 1TET O1 2 1.811 2.378 1.512 - 1TET C2 3 1.618 2.303 1.609 - 1TET C3 4 1.666 2.170 1.604 - 1TET C4 5 1.594 2.070 1.666 - 1TET C5 6 1.466 2.087 1.719 - 1TET C6 7 1.385 1.968 1.766 - 1TET C7 8 1.309 1.976 1.882 - 1TET C8 9 1.224 1.866 1.907 - 1TET C9 10 1.221 1.750 1.823 - 1TET O2 11 1.136 1.646 1.850 - 1TET C10 12 1.021 1.646 1.766 - 1TET C11 13 1.309 1.748 1.716 - 1TET C12 14 1.389 1.855 1.686 - 1TET C13 15 1.326 2.087 1.976 - 1TET C14 16 1.217 2.166 2.019 - 1TET C15 17 1.231 2.271 2.103 - 1TET C16 18 1.354 2.301 2.149 - 1TET C17 19 1.466 2.236 2.104 - 1TET C18 20 1.448 2.119 2.026 - 1TET C19 21 1.602 2.278 2.148 - 1TET N1 22 1.690 2.278 2.031 - 1TET C20 23 1.655 2.189 2.259 - 1TET C21 24 1.420 2.219 1.717 - 1TET C22 25 1.501 2.324 1.675 - 1TET H1 26 1.765 2.146 1.567 - 1TET H2 27 1.632 1.968 1.665 - 1TET H3 28 1.156 1.864 1.991 - 1TET H4 29 0.969 1.549 1.768 - 1TET H5 30 1.056 1.666 1.663 - 1TET H6 31 0.948 1.718 1.805 - 1TET H7 32 1.297 1.663 1.651 - 1TET H8 33 1.450 1.853 1.596 - 1TET H9 34 1.125 2.150 1.967 - 1TET H10 35 1.142 2.331 2.122 - 1TET H11 36 1.368 2.376 2.226 - 1TET H12 37 1.535 2.064 1.989 - 1TET H13 38 1.580 2.378 2.187 - 1TET H14 39 1.666 2.222 1.949 - 1TET H15 40 1.665 2.093 2.209 - 1TET H16 41 1.585 2.189 2.344 - 1TET H17 42 1.753 2.221 2.295 - 1TET H18 43 1.321 2.245 1.755 - 1TET H19 44 1.464 2.426 1.686 - 2TET C23 45 1.792 2.370 2.013 - 2TET O3 46 1.807 2.459 2.094 - 2TET C24 47 1.878 2.357 1.898 - 2TET C25 48 1.947 2.472 1.852 - 2TET C26 49 2.042 2.466 1.750 - 2TET C27 50 2.064 2.347 1.683 - 2TET C28 51 2.145 2.341 1.559 - 2TET C29 52 2.245 2.245 1.532 - 2TET C30 53 2.303 2.242 1.408 - 2TET C31 54 2.264 2.326 1.304 - 2TET O4 55 2.310 2.335 1.176 - 2TET C32 56 2.379 2.225 1.118 - 2TET C33 57 2.174 2.429 1.334 - 2TET C34 58 2.117 2.439 1.463 - 2TET C35 59 2.297 2.154 1.635 - 2TET C36 60 2.282 2.015 1.612 - 2TET C37 61 2.336 1.915 1.692 - 2TET C38 62 2.401 1.952 1.805 - 2TET C39 63 2.420 2.093 1.833 - 2TET C40 64 2.370 2.195 1.748 - 2TET C41 65 2.487 2.139 1.953 - 2TET N2 66 2.396 2.220 2.037 - 2TET C42 67 2.603 2.228 1.916 - 2TET C43 68 1.986 2.233 1.717 - 2TET C44 69 1.900 2.237 1.826 - 2TET H20 70 1.946 2.574 1.888 - 2TET H21 71 2.094 2.556 1.720 - 2TET H22 72 2.386 2.175 1.387 - 2TET H23 73 2.315 2.136 1.116 - 2TET H24 74 2.478 2.210 1.160 - 2TET H25 75 2.399 2.255 1.015 - 2TET H26 76 2.139 2.505 1.266 - 2TET H27 77 2.040 2.512 1.488 - 2TET H28 78 2.225 1.982 1.525 - 2TET H29 79 2.319 1.811 1.668 - 2TET H30 80 2.446 1.884 1.876 - 2TET H31 81 2.390 2.301 1.756 - 2TET H32 82 2.519 2.050 2.009 - 2TET H33 83 2.319 2.268 1.991 - 2TET H34 84 2.575 2.332 1.898 - 2TET H35 85 2.674 2.198 1.839 - 2TET H36 86 2.670 2.233 2.003 - 2TET H37 87 1.996 2.136 1.670 - 2TET H38 88 1.853 2.148 1.866 - 3TET C45 89 2.416 2.238 2.170 - 3TET O5 90 2.523 2.207 2.217 - 3TET C46 91 2.308 2.302 2.246 - 3TET C47 92 2.177 2.305 2.188 - 3TET C48 93 2.086 2.382 2.257 - 3TET C49 94 2.119 2.462 2.368 - 3TET C50 95 2.012 2.547 2.422 - 3TET C51 96 1.993 2.569 2.564 - 3TET C52 97 1.893 2.651 2.612 - 3TET C53 98 1.825 2.736 2.524 - 3TET O6 99 1.735 2.827 2.581 - 3TET C54 100 1.633 2.884 2.491 - 3TET C55 101 1.843 2.719 2.384 - 3TET C56 102 1.933 2.628 2.334 - 3TET C57 103 2.071 2.494 2.669 - 3TET C58 104 2.142 2.569 2.762 - 3TET C59 105 2.192 2.510 2.881 - 3TET C60 106 2.179 2.377 2.890 - 3TET C61 107 2.123 2.297 2.790 - 3TET C62 108 2.064 2.359 2.681 - 3TET C63 109 2.138 2.150 2.803 - 3TET N3 110 2.191 2.091 2.686 - 3TET C64 111 2.007 2.080 2.847 - 3TET C65 112 2.242 2.441 2.428 - 3TET C66 113 2.337 2.365 2.367 - 3TET H39 114 2.145 2.255 2.097 - 3TET H40 115 1.982 2.368 2.226 - 3TET H41 116 1.889 2.666 2.719 - 3TET H42 117 1.566 2.808 2.451 - 3TET H43 118 1.668 2.946 2.408 - 3TET H44 119 1.572 2.948 2.556 - 3TET H45 120 1.788 2.779 2.312 - 3TET H46 121 1.946 2.606 2.229 - 3TET H47 122 2.154 2.676 2.755 - 3TET H48 123 2.249 2.574 2.948 - 3TET H49 124 2.221 2.329 2.978 - 3TET H50 125 2.013 2.298 2.606 - 3TET H51 126 2.216 2.138 2.878 - 3TET H52 127 2.185 2.150 2.603 - 3TET H53 128 1.942 2.056 2.763 - 3TET H54 129 1.950 2.145 2.915 - 3TET H55 130 2.035 1.991 2.904 - 3TET H56 131 2.271 2.508 2.508 - 3TET H57 132 2.436 2.356 2.411 - 4TET C67 133 2.263 1.971 2.683 - 4TET O7 134 2.287 1.901 2.781 - 4TET C68 135 2.306 1.913 2.554 - 4TET C69 136 2.312 1.997 2.440 - 4TET C70 137 2.344 1.936 2.318 - 4TET C71 138 2.372 1.801 2.306 - 4TET C72 139 2.404 1.737 2.178 - 4TET C73 140 2.535 1.704 2.148 - 4TET C74 141 2.558 1.636 2.027 - 4TET C75 142 2.458 1.600 1.938 - 4TET O8 143 2.474 1.541 1.818 - 4TET C76 144 2.602 1.483 1.785 - 4TET C77 145 2.327 1.640 1.967 - 4TET C78 146 2.298 1.707 2.087 - 4TET C79 147 2.652 1.737 2.231 - 4TET C80 148 2.755 1.640 2.261 - 4TET C81 149 2.876 1.676 2.326 - 4TET C82 150 2.895 1.810 2.355 - 4TET C83 151 2.796 1.909 2.334 - 4TET C84 152 2.677 1.874 2.270 - 4TET C85 153 2.836 2.055 2.359 - 4TET N4 154 2.727 2.127 2.423 - 4TET C86 155 2.879 2.116 2.227 - 4TET C87 156 2.369 1.722 2.418 - 4TET C88 157 2.334 1.777 2.541 - 4TET H58 158 2.304 2.103 2.459 - 4TET H59 159 2.359 2.000 2.232 - 4TET H60 160 2.661 1.608 2.005 - 4TET H61 161 2.636 1.410 1.860 - 4TET H62 162 2.679 1.560 1.776 - 4TET H63 163 2.595 1.429 1.690 - 4TET H64 164 2.260 1.609 1.887 - 4TET H65 165 2.195 1.731 2.108 - 4TET H66 166 2.746 1.543 2.216 - 4TET H67 167 2.955 1.604 2.345 - 4TET H68 168 2.991 1.841 2.394 - 4TET H69 169 2.597 1.945 2.251 - 4TET H70 170 2.922 2.060 2.428 - 4TET H71 171 2.649 2.161 2.367 - 4TET H72 172 2.889 2.223 2.246 - 4TET H73 173 2.810 2.107 2.142 - 4TET H74 174 2.973 2.067 2.200 - 4TET H75 175 2.403 1.619 2.415 - 4TET H76 176 2.347 1.709 2.625 - 5CAP C89 177 1.760 2.636 1.550 - 5CAP O9 178 1.656 2.534 1.565 - 5CAP H77 179 1.857 2.593 1.573 - 5CAP H78 180 1.733 2.714 1.623 - 5CAP H79 181 1.761 2.677 1.448 - 6CAP C90 182 2.475 2.391 2.696 - 6CAP C91 183 2.610 2.324 2.714 - 6CAP C92 184 2.609 2.217 2.829 - 6CAP C93 185 2.719 2.428 2.740 - 6CAP O10 186 2.624 2.264 2.586 - 6CAP C94 187 2.732 2.190 2.549 - 6CAP O11 188 2.831 2.174 2.616 - 6CAP H80 189 2.447 2.464 2.773 - 6CAP H81 190 2.394 2.318 2.692 - 6CAP H82 191 2.473 2.455 2.608 - 6CAP H83 192 2.686 2.140 2.826 - 6CAP H84 193 2.519 2.157 2.810 - 6CAP H85 194 2.606 2.268 2.925 - 6CAP H86 195 2.749 2.481 2.650 - 6CAP H87 196 2.676 2.504 2.807 - 6CAP H88 197 2.811 2.382 2.780 - 4.37800 4.37800 4.37800 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42000.0 - 197 - 1TET C1 1 1.458 2.840 1.882 - 1TET O1 2 1.382 2.936 1.847 - 1TET C2 3 1.399 2.704 1.873 - 1TET C3 4 1.480 2.595 1.885 - 1TET C4 5 1.431 2.465 1.874 - 1TET C5 6 1.290 2.441 1.885 - 1TET C6 7 1.241 2.305 1.900 - 1TET C7 8 1.278 2.218 2.006 - 1TET C8 9 1.225 2.091 2.011 - 1TET C9 10 1.129 2.038 1.917 - 1TET O2 11 1.072 1.918 1.939 - 1TET C10 12 0.946 1.888 1.871 - 1TET C11 13 1.090 2.129 1.814 - 1TET C12 14 1.140 2.262 1.809 - 1TET C13 15 1.382 2.253 2.103 - 1TET C14 16 1.360 2.355 2.191 - 1TET C15 17 1.462 2.391 2.282 - 1TET C16 18 1.578 2.314 2.291 - 1TET C17 19 1.596 2.205 2.206 - 1TET C18 20 1.496 2.183 2.114 - 1TET C19 21 1.715 2.115 2.225 - 1TET N1 22 1.783 2.088 2.103 - 1TET C20 23 1.663 1.979 2.280 - 1TET C21 24 1.209 2.553 1.879 - 1TET C22 25 1.257 2.681 1.871 - 1TET H1 26 1.586 2.614 1.891 - 1TET H2 27 1.488 2.374 1.889 - 1TET H3 28 1.242 2.030 2.098 - 1TET H4 29 0.966 1.872 1.764 - 1TET H5 30 0.873 1.971 1.866 - 1TET H6 31 0.911 1.792 1.905 - 1TET H7 32 1.017 2.101 1.737 - 1TET H8 33 1.103 2.323 1.728 - 1TET H9 34 1.271 2.416 2.179 - 1TET H10 35 1.451 2.480 2.343 - 1TET H11 36 1.647 2.341 2.372 - 1TET H12 37 1.519 2.098 2.051 - 1TET H13 38 1.781 2.164 2.297 - 1TET H14 39 1.736 2.120 2.019 - 1TET H15 40 1.751 1.919 2.304 - 1TET H16 41 1.605 1.932 2.201 - 1TET H17 42 1.604 1.990 2.371 - 1TET H18 43 1.104 2.528 1.886 - 1TET H19 44 1.190 2.765 1.881 - 2TET C23 45 1.909 2.035 2.081 - 2TET O3 46 1.976 2.001 2.178 - 2TET C24 47 1.969 2.033 1.951 - 2TET C25 48 1.955 2.141 1.861 - 2TET C26 49 2.010 2.136 1.734 - 2TET C27 50 2.088 2.024 1.696 - 2TET C28 51 2.151 2.032 1.571 - 2TET C29 52 2.284 1.987 1.550 - 2TET C30 53 2.326 1.976 1.417 - 2TET C31 54 2.251 2.014 1.301 - 2TET O4 55 2.288 2.008 1.170 - 2TET C32 56 2.421 1.998 1.130 - 2TET C33 57 2.123 2.058 1.331 - 2TET C34 58 2.072 2.068 1.459 - 2TET C35 59 2.388 1.955 1.645 - 2TET C36 60 2.465 1.842 1.637 - 2TET C37 61 2.575 1.818 1.727 - 2TET C38 62 2.596 1.922 1.824 - 2TET C39 63 2.515 2.033 1.834 - 2TET C40 64 2.410 2.052 1.745 - 2TET C41 65 2.543 2.140 1.937 - 2TET N2 66 2.419 2.173 2.008 - 2TET C42 67 2.605 2.266 1.862 - 2TET C43 68 2.118 1.928 1.793 - 2TET C44 69 2.054 1.925 1.917 - 2TET H20 70 1.895 2.231 1.876 - 2TET H21 71 1.985 2.220 1.670 - 2TET H22 72 2.427 1.949 1.388 - 2TET H23 73 2.476 2.092 1.140 - 2TET H24 74 2.421 1.964 1.026 - 2TET H25 75 2.477 1.922 1.186 - 2TET H26 76 2.059 2.083 1.247 - 2TET H27 77 1.967 2.095 1.470 - 2TET H28 78 2.440 1.768 1.562 - 2TET H29 79 2.627 1.723 1.723 - 2TET H30 80 2.685 1.914 1.885 - 2TET H31 81 2.340 2.134 1.753 - 2TET H32 82 2.620 2.105 2.007 - 2TET H33 83 2.328 2.137 1.980 - 2TET H34 84 2.597 2.353 1.928 - 2TET H35 85 2.538 2.288 1.778 - 2TET H36 86 2.702 2.249 1.818 - 2TET H37 87 2.188 1.845 1.781 - 2TET H38 88 2.061 1.837 1.980 - 3TET C45 89 2.426 2.241 2.128 - 3TET O5 90 2.536 2.250 2.186 - 3TET C46 91 2.305 2.302 2.185 - 3TET C47 92 2.192 2.311 2.103 - 3TET C48 93 2.076 2.380 2.135 - 3TET C49 94 2.073 2.440 2.262 - 3TET C50 95 1.945 2.514 2.294 - 3TET C51 96 1.871 2.505 2.417 - 3TET C52 97 1.756 2.594 2.432 - 3TET C53 98 1.706 2.679 2.330 - 3TET O6 99 1.587 2.742 2.353 - 3TET C54 100 1.515 2.813 2.255 - 3TET C55 101 1.780 2.684 2.212 - 3TET C56 102 1.893 2.599 2.194 - 3TET C57 103 1.909 2.425 2.532 - 3TET C58 104 1.901 2.486 2.658 - 3TET C59 105 1.939 2.410 2.771 - 3TET C60 106 1.985 2.278 2.758 - 3TET C61 107 1.987 2.221 2.632 - 3TET C62 108 1.956 2.295 2.521 - 3TET C63 109 2.036 2.078 2.616 - 3TET N3 110 2.151 2.062 2.526 - 3TET C64 111 1.932 1.999 2.533 - 3TET C65 112 2.183 2.428 2.357 - 3TET C66 113 2.298 2.359 2.320 - 3TET H39 114 2.192 2.268 2.004 - 3TET H40 115 1.995 2.394 2.064 - 3TET H41 116 1.697 2.583 2.523 - 3TET H42 117 1.491 2.745 2.173 - 3TET H43 118 1.582 2.892 2.221 - 3TET H44 119 1.421 2.859 2.286 - 3TET H45 120 1.742 2.743 2.130 - 3TET H46 121 1.945 2.611 2.100 - 3TET H47 122 1.872 2.589 2.674 - 3TET H48 123 1.935 2.444 2.874 - 3TET H49 124 2.002 2.215 2.844 - 3TET H50 125 1.954 2.263 2.418 - 3TET H51 126 2.051 2.031 2.712 - 3TET H52 127 2.138 2.100 2.432 - 3TET H53 128 1.926 2.027 2.427 - 3TET H54 129 1.833 2.018 2.575 - 3TET H55 130 1.951 1.891 2.533 - 3TET H56 131 2.181 2.466 2.459 - 3TET H57 132 2.386 2.350 2.382 - 4TET C67 133 2.256 1.981 2.553 - 4TET O7 134 2.277 1.943 2.669 - 4TET C68 135 2.348 1.941 2.452 - 4TET C69 136 2.314 1.959 2.319 - 4TET C70 137 2.384 1.896 2.215 - 4TET C71 138 2.498 1.818 2.236 - 4TET C72 139 2.570 1.742 2.130 - 4TET C73 140 2.707 1.738 2.113 - 4TET C74 141 2.761 1.656 2.006 - 4TET C75 142 2.683 1.571 1.924 - 4TET O8 143 2.723 1.493 1.823 - 4TET C76 144 2.865 1.476 1.813 - 4TET C77 145 2.544 1.567 1.953 - 4TET C78 146 2.491 1.656 2.048 - 4TET C79 147 2.802 1.814 2.197 - 4TET C80 148 2.927 1.753 2.216 - 4TET C81 149 3.027 1.824 2.288 - 4TET C82 150 3.005 1.955 2.343 - 4TET C83 151 2.884 2.018 2.308 - 4TET C84 152 2.786 1.948 2.237 - 4TET C85 153 2.875 2.166 2.344 - 4TET N4 154 2.745 2.196 2.398 - 4TET C86 155 2.888 2.257 2.223 - 4TET C87 156 2.534 1.797 2.371 - 4TET C88 157 2.463 1.855 2.474 - 4TET H58 158 2.228 2.018 2.287 - 4TET H59 159 2.339 1.908 2.118 - 4TET H60 160 2.868 1.671 1.993 - 4TET H61 161 2.906 1.444 1.909 - 4TET H62 162 2.912 1.568 1.776 - 4TET H63 163 2.886 1.397 1.740 - 4TET H64 164 2.481 1.493 1.903 - 4TET H65 165 2.383 1.658 2.057 - 4TET H66 166 2.952 1.650 2.189 - 4TET H67 167 3.115 1.768 2.319 - 4TET H68 168 3.088 2.002 2.394 - 4TET H69 169 2.702 2.009 2.203 - 4TET H70 170 2.957 2.193 2.412 - 4TET H71 171 2.671 2.225 2.334 - 4TET H72 172 2.859 2.360 2.245 - 4TET H73 173 2.816 2.222 2.149 - 4TET H74 174 2.987 2.257 2.176 - 4TET H75 175 2.615 1.728 2.391 - 4TET H76 176 2.500 1.828 2.572 - 5CAP C89 177 1.645 2.992 1.935 - 5CAP O9 178 1.587 2.858 1.931 - 5CAP H77 179 1.630 3.052 1.845 - 5CAP H78 180 1.753 2.971 1.939 - 5CAP H79 181 1.616 3.039 2.030 - 6CAP C90 182 2.622 2.397 2.777 - 6CAP C91 183 2.557 2.276 2.706 - 6CAP C92 184 2.410 2.304 2.709 - 6CAP C93 185 2.580 2.146 2.781 - 6CAP O10 186 2.591 2.260 2.563 - 6CAP C94 187 2.715 2.237 2.529 - 6CAP O11 188 2.811 2.244 2.603 - 6CAP H80 189 2.577 2.415 2.875 - 6CAP H81 190 2.609 2.488 2.720 - 6CAP H82 191 2.731 2.385 2.787 - 6CAP H83 192 2.350 2.228 2.658 - 6CAP H84 193 2.388 2.398 2.658 - 6CAP H85 194 2.374 2.301 2.813 - 6CAP H86 195 2.514 2.066 2.749 - 6CAP H87 196 2.684 2.119 2.759 - 6CAP H88 197 2.574 2.167 2.888 - 4.37007 4.37007 4.37007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62000.0 - 197 - 1TET C1 1 1.120 1.470 2.079 - 1TET O1 2 1.041 1.420 1.997 - 1TET C2 3 1.121 1.620 2.074 - 1TET C3 4 1.206 1.696 2.159 - 1TET C4 5 1.224 1.830 2.143 - 1TET C5 6 1.167 1.899 2.040 - 1TET C6 7 1.189 2.047 2.023 - 1TET C7 8 1.318 2.106 2.005 - 1TET C8 9 1.329 2.248 1.991 - 1TET C9 10 1.213 2.326 1.995 - 1TET O2 11 1.212 2.462 1.987 - 1TET C10 12 1.342 2.532 1.999 - 1TET C11 13 1.087 2.264 2.014 - 1TET C12 14 1.072 2.126 2.026 - 1TET C13 15 1.441 2.026 1.988 - 1TET C14 16 1.445 1.927 1.891 - 1TET C15 17 1.557 1.854 1.869 - 1TET C16 18 1.669 1.883 1.950 - 1TET C17 19 1.673 1.986 2.045 - 1TET C18 20 1.550 2.053 2.069 - 1TET C19 21 1.804 2.028 2.114 - 1TET N1 22 1.907 2.065 2.019 - 1TET C20 23 1.851 1.914 2.206 - 1TET C21 24 1.084 1.829 1.952 - 1TET C22 25 1.056 1.692 1.975 - 1TET H1 26 1.252 1.647 2.244 - 1TET H2 27 1.288 1.884 2.211 - 1TET H3 28 1.428 2.289 1.973 - 1TET H4 29 1.347 2.640 2.008 - 1TET H5 30 1.398 2.499 1.912 - 1TET H6 31 1.393 2.491 2.087 - 1TET H7 32 0.993 2.318 2.005 - 1TET H8 33 0.973 2.083 2.026 - 1TET H9 34 1.354 1.908 1.834 - 1TET H10 35 1.560 1.775 1.794 - 1TET H11 36 1.760 1.825 1.933 - 1TET H12 37 1.541 2.128 2.146 - 1TET H13 38 1.770 2.112 2.175 - 1TET H14 39 1.910 2.003 1.939 - 1TET H15 40 1.775 1.894 2.283 - 1TET H16 41 1.943 1.941 2.258 - 1TET H17 42 1.870 1.822 2.149 - 1TET H18 43 1.035 1.893 1.880 - 1TET H19 44 0.991 1.645 1.902 - 2TET C23 45 1.990 2.177 2.018 - 2TET O3 46 1.981 2.262 2.103 - 2TET C24 47 2.073 2.202 1.897 - 2TET C25 48 2.082 2.336 1.843 - 2TET C26 49 2.160 2.369 1.734 - 2TET C27 50 2.221 2.268 1.664 - 2TET C28 51 2.303 2.307 1.547 - 2TET C29 52 2.436 2.276 1.521 - 2TET C30 53 2.496 2.308 1.400 - 2TET C31 54 2.440 2.383 1.302 - 2TET O4 55 2.505 2.402 1.180 - 2TET C32 56 2.469 2.518 1.101 - 2TET C33 57 2.306 2.417 1.325 - 2TET C34 58 2.244 2.388 1.447 - 2TET C35 59 2.522 2.212 1.623 - 2TET C36 60 2.612 2.106 1.585 - 2TET C37 61 2.700 2.058 1.680 - 2TET C38 62 2.704 2.109 1.809 - 2TET C39 63 2.620 2.216 1.845 - 2TET C40 64 2.527 2.260 1.752 - 2TET C41 65 2.638 2.284 1.979 - 2TET N2 66 2.520 2.352 2.027 - 2TET C42 67 2.750 2.389 1.979 - 2TET C43 68 2.205 2.136 1.702 - 2TET C44 69 2.134 2.102 1.822 - 2TET H20 70 2.034 2.422 1.888 - 2TET H21 71 2.168 2.470 1.696 - 2TET H22 72 2.602 2.296 1.377 - 2TET H23 73 2.443 2.598 1.169 - 2TET H24 74 2.385 2.494 1.034 - 2TET H25 75 2.557 2.544 1.040 - 2TET H26 76 2.248 2.476 1.255 - 2TET H27 77 2.144 2.422 1.474 - 2TET H28 78 2.608 2.075 1.481 - 2TET H29 79 2.757 1.969 1.657 - 2TET H30 80 2.766 2.070 1.888 - 2TET H31 81 2.468 2.349 1.773 - 2TET H32 82 2.665 2.198 2.040 - 2TET H33 83 2.471 2.412 1.961 - 2TET H34 84 2.847 2.345 1.960 - 2TET H35 85 2.757 2.444 2.074 - 2TET H36 86 2.732 2.463 1.900 - 2TET H37 87 2.254 2.057 1.645 - 2TET H38 88 2.130 1.997 1.848 - 3TET C45 89 2.481 2.365 2.162 - 3TET O5 90 2.550 2.304 2.245 - 3TET C46 91 2.364 2.448 2.209 - 3TET C47 92 2.278 2.503 2.114 - 3TET C48 93 2.172 2.580 2.162 - 3TET C49 94 2.148 2.607 2.295 - 3TET C50 95 2.039 2.710 2.324 - 3TET C51 96 1.951 2.694 2.434 - 3TET C52 97 1.868 2.798 2.464 - 3TET C53 98 1.855 2.914 2.378 - 3TET O6 99 1.772 3.011 2.419 - 3TET C54 100 1.722 3.101 2.321 - 3TET C55 101 1.945 2.925 2.272 - 3TET C56 102 2.037 2.826 2.246 - 3TET C57 103 1.945 2.586 2.534 - 3TET C58 104 1.940 2.608 2.673 - 3TET C59 105 1.920 2.501 2.765 - 3TET C60 106 1.915 2.370 2.713 - 3TET C61 107 1.932 2.342 2.574 - 3TET C62 108 1.949 2.449 2.488 - 3TET C63 109 1.920 2.193 2.537 - 3TET N3 110 2.029 2.161 2.441 - 3TET C64 111 1.785 2.167 2.465 - 3TET C65 112 2.235 2.550 2.385 - 3TET C66 113 2.337 2.470 2.344 - 3TET H39 114 2.281 2.492 2.006 - 3TET H40 115 2.099 2.622 2.094 - 3TET H41 116 1.806 2.789 2.553 - 3TET H42 117 1.802 3.158 2.275 - 3TET H43 118 1.648 3.166 2.367 - 3TET H44 119 1.671 3.049 2.238 - 3TET H45 120 1.946 3.012 2.207 - 3TET H46 121 2.101 2.842 2.160 - 3TET H47 122 1.954 2.708 2.714 - 3TET H48 123 1.929 2.515 2.872 - 3TET H49 124 1.908 2.292 2.786 - 3TET H50 125 1.963 2.425 2.383 - 3TET H51 126 1.918 2.129 2.625 - 3TET H52 127 2.052 2.229 2.369 - 3TET H53 128 1.698 2.190 2.527 - 3TET H54 129 1.772 2.062 2.435 - 3TET H55 130 1.784 2.222 2.371 - 3TET H56 131 2.220 2.575 2.490 - 3TET H57 132 2.408 2.420 2.410 - 4TET C67 133 2.114 2.049 2.457 - 4TET O7 134 2.091 1.974 2.554 - 4TET C68 135 2.222 2.023 2.354 - 4TET C69 136 2.248 2.097 2.235 - 4TET C70 137 2.347 2.052 2.142 - 4TET C71 138 2.402 1.928 2.159 - 4TET C72 139 2.494 1.862 2.057 - 4TET C73 140 2.621 1.793 2.087 - 4TET C74 141 2.688 1.724 1.988 - 4TET C75 142 2.640 1.722 1.865 - 4TET O8 143 2.718 1.654 1.773 - 4TET C76 144 2.648 1.568 1.684 - 4TET C77 145 2.524 1.788 1.827 - 4TET C78 146 2.449 1.861 1.927 - 4TET C79 147 2.694 1.812 2.216 - 4TET C80 148 2.739 1.706 2.291 - 4TET C81 149 2.818 1.723 2.407 - 4TET C82 150 2.844 1.855 2.444 - 4TET C83 151 2.800 1.970 2.371 - 4TET C84 152 2.722 1.944 2.258 - 4TET C85 153 2.832 2.111 2.410 - 4TET N4 154 2.706 2.182 2.444 - 4TET C86 155 2.897 2.187 2.300 - 4TET C87 156 2.387 1.857 2.279 - 4TET C88 157 2.297 1.904 2.373 - 4TET H58 158 2.204 2.194 2.213 - 4TET H59 159 2.368 2.104 2.049 - 4TET H60 160 2.784 1.677 2.006 - 4TET H61 161 2.609 1.616 1.593 - 4TET H62 162 2.556 1.533 1.733 - 4TET H63 163 2.709 1.484 1.651 - 4TET H64 164 2.487 1.775 1.726 - 4TET H65 165 2.354 1.910 1.917 - 4TET H66 166 2.718 1.608 2.250 - 4TET H67 167 2.848 1.636 2.465 - 4TET H68 168 2.902 1.880 2.533 - 4TET H69 169 2.683 2.021 2.192 - 4TET H70 170 2.900 2.110 2.494 - 4TET H71 171 2.637 2.187 2.369 - 4TET H72 172 2.935 2.280 2.344 - 4TET H73 173 2.821 2.209 2.225 - 4TET H74 174 2.985 2.143 2.253 - 4TET H75 175 2.450 1.770 2.291 - 4TET H76 176 2.279 1.845 2.462 - 5CAP C89 177 1.216 1.269 2.151 - 5CAP O9 178 1.201 1.409 2.166 - 5CAP H77 179 1.237 1.238 2.048 - 5CAP H78 180 1.121 1.224 2.177 - 5CAP H79 181 1.298 1.233 2.214 - 6CAP C90 182 2.324 2.319 2.649 - 6CAP C91 183 2.449 2.252 2.689 - 6CAP C92 184 2.407 2.103 2.708 - 6CAP C93 185 2.497 2.307 2.829 - 6CAP O10 186 2.542 2.261 2.573 - 6CAP C94 187 2.662 2.206 2.571 - 6CAP O11 188 2.717 2.164 2.675 - 6CAP H80 189 2.348 2.421 2.617 - 6CAP H81 190 2.249 2.322 2.727 - 6CAP H82 191 2.278 2.269 2.563 - 6CAP H83 192 2.319 2.099 2.772 - 6CAP H84 193 2.480 2.046 2.768 - 6CAP H85 194 2.390 2.056 2.611 - 6CAP H86 195 2.588 2.365 2.807 - 6CAP H87 196 2.423 2.371 2.878 - 6CAP H88 197 2.515 2.223 2.895 - 4.35957 4.35957 4.35957 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80000.0 - 197 - 1TET C1 1 1.305 1.669 2.060 - 1TET O1 2 1.275 1.655 1.940 - 1TET C2 3 1.307 1.808 2.106 - 1TET C3 4 1.296 1.815 2.244 - 1TET C4 5 1.289 1.946 2.295 - 1TET C5 6 1.288 2.061 2.220 - 1TET C6 7 1.267 2.198 2.282 - 1TET C7 8 1.325 2.317 2.243 - 1TET C8 9 1.286 2.442 2.302 - 1TET C9 10 1.200 2.448 2.414 - 1TET O2 11 1.177 2.563 2.483 - 1TET C10 12 1.222 2.686 2.436 - 1TET C11 13 1.146 2.327 2.457 - 1TET C12 14 1.172 2.208 2.386 - 1TET C13 15 1.424 2.322 2.132 - 1TET C14 16 1.405 2.412 2.026 - 1TET C15 17 1.502 2.419 1.928 - 1TET C16 18 1.615 2.332 1.935 - 1TET C17 19 1.640 2.243 2.038 - 1TET C18 20 1.537 2.245 2.138 - 1TET C19 21 1.756 2.148 2.063 - 1TET N1 22 1.862 2.160 1.963 - 1TET C20 23 1.720 1.993 2.061 - 1TET C21 24 1.286 2.040 2.079 - 1TET C22 25 1.295 1.917 2.023 - 1TET H1 26 1.309 1.726 2.306 - 1TET H2 27 1.291 1.955 2.402 - 1TET H3 28 1.330 2.538 2.273 - 1TET H4 29 1.180 2.718 2.341 - 1TET H5 30 1.331 2.690 2.422 - 1TET H6 31 1.194 2.760 2.513 - 1TET H7 32 1.097 2.329 2.553 - 1TET H8 33 1.123 2.115 2.414 - 1TET H9 34 1.322 2.480 2.017 - 1TET H10 35 1.486 2.482 1.842 - 1TET H11 36 1.690 2.338 1.856 - 1TET H12 37 1.546 2.187 2.229 - 1TET H13 38 1.800 2.169 2.160 - 1TET H14 39 1.827 2.170 1.867 - 1TET H15 40 1.633 1.971 2.124 - 1TET H16 41 1.807 1.936 2.093 - 1TET H17 42 1.702 1.971 1.956 - 1TET H18 43 1.282 2.129 2.016 - 1TET H19 44 1.298 1.904 1.915 - 2TET C23 45 2.000 2.136 1.987 - 2TET O3 46 2.037 2.097 2.098 - 2TET C24 47 2.096 2.149 1.871 - 2TET C25 48 2.056 2.240 1.771 - 2TET C26 49 2.147 2.259 1.661 - 2TET C27 50 2.264 2.182 1.650 - 2TET C28 51 2.343 2.190 1.523 - 2TET C29 52 2.481 2.163 1.513 - 2TET C30 53 2.535 2.139 1.387 - 2TET C31 54 2.466 2.145 1.266 - 2TET O4 55 2.522 2.117 1.138 - 2TET C32 56 2.660 2.137 1.111 - 2TET C33 57 2.328 2.180 1.276 - 2TET C34 58 2.269 2.194 1.403 - 2TET C35 59 2.571 2.140 1.622 - 2TET C36 60 2.672 2.038 1.625 - 2TET C37 61 2.758 2.026 1.738 - 2TET C38 62 2.743 2.107 1.846 - 2TET C39 63 2.645 2.200 1.852 - 2TET C40 64 2.557 2.219 1.738 - 2TET C41 65 2.635 2.295 1.961 - 2TET N2 66 2.491 2.326 2.001 - 2TET C42 67 2.694 2.430 1.921 - 2TET C43 68 2.293 2.082 1.750 - 2TET C44 69 2.207 2.069 1.858 - 2TET H20 70 1.977 2.309 1.793 - 2TET H21 71 2.130 2.342 1.592 - 2TET H22 72 2.641 2.123 1.375 - 2TET H23 73 2.676 2.135 1.004 - 2TET H24 74 2.723 2.057 1.151 - 2TET H25 75 2.696 2.232 1.155 - 2TET H26 76 2.266 2.181 1.188 - 2TET H27 77 2.161 2.207 1.413 - 2TET H28 78 2.680 1.969 1.542 - 2TET H29 79 2.827 1.942 1.747 - 2TET H30 80 2.810 2.096 1.930 - 2TET H31 81 2.486 2.301 1.731 - 2TET H32 82 2.683 2.257 2.052 - 2TET H33 83 2.426 2.338 1.924 - 2TET H34 84 2.788 2.416 1.869 - 2TET H35 85 2.718 2.493 2.007 - 2TET H36 86 2.628 2.473 1.845 - 2TET H37 87 2.376 2.011 1.737 - 2TET H38 88 2.233 1.990 1.928 - 3TET C45 89 2.445 2.354 2.128 - 3TET O5 90 2.531 2.350 2.218 - 3TET C46 91 2.309 2.415 2.148 - 3TET C47 92 2.205 2.397 2.049 - 3TET C48 93 2.078 2.456 2.069 - 3TET C49 94 2.045 2.519 2.193 - 3TET C50 95 1.912 2.581 2.210 - 3TET C51 96 1.825 2.552 2.317 - 3TET C52 97 1.695 2.603 2.319 - 3TET C53 98 1.649 2.684 2.212 - 3TET O6 99 1.520 2.726 2.219 - 3TET C54 100 1.479 2.816 2.120 - 3TET C55 101 1.734 2.720 2.112 - 3TET C56 102 1.868 2.670 2.107 - 3TET C57 103 1.869 2.465 2.427 - 3TET C58 104 1.864 2.518 2.556 - 3TET C59 105 1.887 2.430 2.664 - 3TET C60 106 1.916 2.293 2.642 - 3TET C61 107 1.922 2.243 2.512 - 3TET C62 108 1.888 2.324 2.402 - 3TET C63 109 1.960 2.099 2.494 - 3TET N3 110 2.085 2.074 2.419 - 3TET C64 111 1.841 2.033 2.426 - 3TET C65 112 2.144 2.526 2.295 - 3TET C66 113 2.276 2.485 2.267 - 3TET H39 114 2.235 2.349 1.956 - 3TET H40 115 2.005 2.464 1.989 - 3TET H41 116 1.626 2.582 2.400 - 3TET H42 117 1.371 2.830 2.137 - 3TET H43 118 1.489 2.779 2.018 - 3TET H44 119 1.527 2.914 2.131 - 3TET H45 120 1.712 2.784 2.027 - 3TET H46 121 1.934 2.688 2.023 - 3TET H47 122 1.839 2.621 2.579 - 3TET H48 123 1.881 2.473 2.763 - 3TET H49 124 1.931 2.221 2.721 - 3TET H50 125 1.882 2.281 2.302 - 3TET H51 126 1.969 2.048 2.590 - 3TET H52 127 2.097 2.136 2.339 - 3TET H53 128 1.864 1.926 2.421 - 3TET H54 129 1.826 2.055 2.320 - 3TET H55 130 1.747 2.049 2.479 - 3TET H56 131 2.118 2.566 2.392 - 3TET H57 132 2.354 2.491 2.342 - 4TET C67 133 2.161 1.963 2.431 - 4TET O7 134 2.132 1.879 2.514 - 4TET C68 135 2.279 1.941 2.338 - 4TET C69 136 2.311 2.031 2.235 - 4TET C70 137 2.413 2.003 2.141 - 4TET C71 138 2.476 1.873 2.147 - 4TET C72 139 2.568 1.815 2.045 - 4TET C73 140 2.712 1.803 2.060 - 4TET C74 141 2.787 1.732 1.961 - 4TET C75 142 2.722 1.688 1.849 - 4TET O8 143 2.806 1.626 1.761 - 4TET C76 144 2.754 1.606 1.626 - 4TET C77 145 2.586 1.700 1.834 - 4TET C78 146 2.512 1.759 1.932 - 4TET C79 147 2.773 1.845 2.183 - 4TET C80 148 2.857 1.756 2.251 - 4TET C81 149 2.921 1.798 2.368 - 4TET C82 150 2.890 1.925 2.419 - 4TET C83 151 2.798 2.010 2.358 - 4TET C84 152 2.741 1.973 2.240 - 4TET C85 153 2.771 2.151 2.422 - 4TET N4 154 2.625 2.184 2.444 - 4TET C86 155 2.840 2.259 2.336 - 4TET C87 156 2.441 1.788 2.255 - 4TET C88 157 2.348 1.824 2.346 - 4TET H58 158 2.256 2.124 2.220 - 4TET H59 159 2.439 2.066 2.056 - 4TET H60 160 2.895 1.730 1.969 - 4TET H61 161 2.683 1.523 1.617 - 4TET H62 162 2.842 1.583 1.565 - 4TET H63 163 2.724 1.698 1.577 - 4TET H64 164 2.530 1.650 1.755 - 4TET H65 165 2.405 1.772 1.919 - 4TET H66 166 2.869 1.654 2.217 - 4TET H67 167 2.993 1.726 2.408 - 4TET H68 168 2.941 1.957 2.510 - 4TET H69 169 2.684 2.042 2.178 - 4TET H70 170 2.816 2.138 2.520 - 4TET H71 171 2.585 2.233 2.365 - 4TET H72 172 2.798 2.353 2.372 - 4TET H73 173 2.830 2.235 2.229 - 4TET H74 174 2.948 2.247 2.352 - 4TET H75 175 2.491 1.692 2.259 - 4TET H76 176 2.334 1.749 2.423 - 5CAP C89 177 1.360 1.438 2.079 - 5CAP O9 178 1.317 1.563 2.141 - 5CAP H77 179 1.393 1.453 1.977 - 5CAP H78 180 1.280 1.364 2.085 - 5CAP H79 181 1.447 1.401 2.134 - 6CAP C90 182 2.241 2.384 2.626 - 6CAP C91 183 2.355 2.299 2.670 - 6CAP C92 184 2.298 2.164 2.715 - 6CAP C93 185 2.422 2.368 2.787 - 6CAP O10 186 2.451 2.281 2.560 - 6CAP C94 187 2.565 2.200 2.567 - 6CAP O11 188 2.609 2.144 2.660 - 6CAP H80 189 2.190 2.335 2.542 - 6CAP H81 190 2.280 2.476 2.582 - 6CAP H82 191 2.165 2.411 2.700 - 6CAP H83 192 2.203 2.180 2.766 - 6CAP H84 193 2.370 2.106 2.773 - 6CAP H85 194 2.281 2.098 2.628 - 6CAP H86 195 2.351 2.381 2.868 - 6CAP H87 196 2.506 2.316 2.832 - 6CAP H88 197 2.453 2.470 2.758 - 4.36232 4.36232 4.36232 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96000.0 - 197 - 1TET C1 1 1.731 2.094 1.593 - 1TET O1 2 1.797 2.199 1.564 - 1TET C2 3 1.609 2.117 1.673 - 1TET C3 4 1.524 2.006 1.700 - 1TET C4 5 1.406 2.027 1.783 - 1TET C5 6 1.377 2.156 1.830 - 1TET C6 7 1.250 2.175 1.907 - 1TET C7 8 1.251 2.240 2.032 - 1TET C8 9 1.119 2.270 2.072 - 1TET C9 10 1.001 2.244 2.001 - 1TET O2 11 0.886 2.274 2.071 - 1TET C10 12 0.767 2.210 2.026 - 1TET C11 13 1.012 2.176 1.879 - 1TET C12 14 1.131 2.146 1.833 - 1TET C13 15 1.366 2.277 2.115 - 1TET C14 16 1.372 2.401 2.174 - 1TET C15 17 1.490 2.432 2.250 - 1TET C16 18 1.590 2.337 2.264 - 1TET C17 19 1.591 2.218 2.192 - 1TET C18 20 1.471 2.187 2.125 - 1TET C19 21 1.709 2.128 2.190 - 1TET N1 22 1.792 2.166 2.075 - 1TET C20 23 1.689 1.977 2.186 - 1TET C21 24 1.463 2.261 1.803 - 1TET C22 25 1.577 2.237 1.728 - 1TET H1 26 1.548 1.911 1.653 - 1TET H2 27 1.343 1.946 1.819 - 1TET H3 28 1.114 2.317 2.170 - 1TET H4 29 0.741 2.239 1.924 - 1TET H5 30 0.681 2.248 2.082 - 1TET H6 31 0.782 2.102 2.023 - 1TET H7 32 0.923 2.163 1.818 - 1TET H8 33 1.135 2.108 1.732 - 1TET H9 34 1.291 2.472 2.180 - 1TET H10 35 1.504 2.526 2.304 - 1TET H11 36 1.683 2.360 2.317 - 1TET H12 37 1.460 2.090 2.078 - 1TET H13 38 1.758 2.147 2.287 - 1TET H14 39 1.747 2.203 1.991 - 1TET H15 40 1.635 1.957 2.278 - 1TET H16 41 1.783 1.920 2.192 - 1TET H17 42 1.635 1.939 2.099 - 1TET H18 43 1.444 2.362 1.839 - 1TET H19 44 1.646 2.321 1.721 - 2TET C23 45 1.929 2.145 2.067 - 2TET O3 46 1.990 2.119 2.165 - 2TET C24 47 1.993 2.156 1.937 - 2TET C25 48 1.958 2.258 1.846 - 2TET C26 49 2.034 2.273 1.735 - 2TET C27 50 2.134 2.181 1.699 - 2TET C28 51 2.201 2.195 1.564 - 2TET C29 52 2.332 2.165 1.544 - 2TET C30 53 2.376 2.161 1.409 - 2TET C31 54 2.303 2.202 1.295 - 2TET O4 55 2.358 2.192 1.168 - 2TET C32 56 2.268 2.194 1.063 - 2TET C33 57 2.173 2.242 1.326 - 2TET C34 58 2.123 2.238 1.454 - 2TET C35 59 2.423 2.112 1.643 - 2TET C36 60 2.495 1.994 1.616 - 2TET C37 61 2.593 1.963 1.707 - 2TET C38 62 2.616 2.029 1.828 - 2TET C39 63 2.537 2.144 1.859 - 2TET C40 64 2.446 2.188 1.761 - 2TET C41 65 2.567 2.215 1.994 - 2TET N2 66 2.450 2.287 2.043 - 2TET C42 67 2.672 2.319 1.965 - 2TET C43 68 2.158 2.077 1.789 - 2TET C44 69 2.093 2.066 1.911 - 2TET H20 70 1.879 2.332 1.863 - 2TET H21 71 2.016 2.356 1.667 - 2TET H22 72 2.478 2.127 1.398 - 2TET H23 73 2.315 2.185 0.965 - 2TET H24 74 2.198 2.278 1.061 - 2TET H25 75 2.200 2.107 1.063 - 2TET H26 76 2.106 2.274 1.247 - 2TET H27 77 2.018 2.264 1.464 - 2TET H28 78 2.486 1.939 1.523 - 2TET H29 79 2.656 1.878 1.682 - 2TET H30 80 2.694 1.993 1.897 - 2TET H31 81 2.396 2.283 1.778 - 2TET H32 82 2.604 2.142 2.066 - 2TET H33 83 2.388 2.343 1.985 - 2TET H34 84 2.618 2.396 1.910 - 2TET H35 85 2.757 2.280 1.911 - 2TET H36 86 2.710 2.364 2.057 - 2TET H37 87 2.224 1.996 1.762 - 2TET H38 88 2.120 1.986 1.979 - 3TET C45 89 2.413 2.301 2.174 - 3TET O5 90 2.492 2.260 2.253 - 3TET C46 91 2.293 2.368 2.217 - 3TET C47 92 2.184 2.392 2.135 - 3TET C48 93 2.064 2.447 2.185 - 3TET C49 94 2.055 2.496 2.314 - 3TET C50 95 1.929 2.561 2.362 - 3TET C51 96 1.869 2.537 2.494 - 3TET C52 97 1.745 2.597 2.523 - 3TET C53 98 1.680 2.687 2.435 - 3TET O6 99 1.566 2.746 2.478 - 3TET C54 100 1.545 2.884 2.444 - 3TET C55 101 1.741 2.714 2.316 - 3TET C56 102 1.861 2.652 2.284 - 3TET C57 103 1.920 2.440 2.595 - 3TET C58 104 1.930 2.484 2.728 - 3TET C59 105 1.994 2.400 2.825 - 3TET C60 106 2.025 2.268 2.791 - 3TET C61 107 2.001 2.223 2.660 - 3TET C62 108 1.952 2.308 2.563 - 3TET C63 109 2.022 2.075 2.635 - 3TET N3 110 2.129 2.053 2.537 - 3TET C64 111 1.899 2.005 2.584 - 3TET C65 112 2.167 2.479 2.401 - 3TET C66 113 2.287 2.421 2.352 - 3TET H39 114 2.178 2.371 2.029 - 3TET H40 115 1.980 2.459 2.117 - 3TET H41 116 1.695 2.578 2.616 - 3TET H42 117 1.635 2.942 2.427 - 3TET H43 118 1.503 2.930 2.535 - 3TET H44 119 1.473 2.885 2.360 - 3TET H45 120 1.702 2.786 2.245 - 3TET H46 121 1.902 2.680 2.187 - 3TET H47 122 1.894 2.581 2.761 - 3TET H48 123 2.009 2.436 2.926 - 3TET H49 124 2.056 2.200 2.870 - 3TET H50 125 1.945 2.271 2.461 - 3TET H51 126 2.060 2.028 2.727 - 3TET H52 127 2.102 2.078 2.442 - 3TET H53 128 1.814 2.020 2.652 - 3TET H54 129 1.919 1.897 2.579 - 3TET H55 130 1.879 2.041 2.483 - 3TET H56 131 2.160 2.518 2.501 - 3TET H57 132 2.374 2.401 2.413 - 4TET C67 133 2.223 1.949 2.548 - 4TET O7 134 2.259 1.903 2.656 - 4TET C68 135 2.298 1.904 2.426 - 4TET C69 136 2.284 1.968 2.302 - 4TET C70 137 2.361 1.923 2.189 - 4TET C71 138 2.457 1.820 2.199 - 4TET C72 139 2.543 1.776 2.089 - 4TET C73 140 2.691 1.773 2.095 - 4TET C74 141 2.758 1.715 1.983 - 4TET C75 142 2.692 1.666 1.874 - 4TET O8 143 2.764 1.613 1.770 - 4TET C76 144 2.699 1.542 1.667 - 4TET C77 145 2.554 1.681 1.870 - 4TET C78 146 2.478 1.732 1.973 - 4TET C79 147 2.769 1.827 2.208 - 4TET C80 148 2.881 1.743 2.248 - 4TET C81 149 2.962 1.798 2.342 - 4TET C82 150 2.949 1.930 2.391 - 4TET C83 151 2.843 2.007 2.354 - 4TET C84 152 2.748 1.957 2.268 - 4TET C85 153 2.844 2.152 2.408 - 4TET N4 154 2.711 2.191 2.450 - 4TET C86 155 2.875 2.257 2.306 - 4TET C87 156 2.475 1.766 2.330 - 4TET C88 157 2.399 1.806 2.438 - 4TET H58 158 2.210 2.045 2.282 - 4TET H59 159 2.345 1.973 2.094 - 4TET H60 160 2.867 1.715 1.984 - 4TET H61 161 2.783 1.496 1.614 - 4TET H62 162 2.649 1.610 1.598 - 4TET H63 163 2.623 1.475 1.710 - 4TET H64 164 2.500 1.643 1.784 - 4TET H65 165 2.370 1.736 1.972 - 4TET H66 166 2.899 1.644 2.208 - 4TET H67 167 3.049 1.743 2.381 - 4TET H68 168 3.021 1.956 2.467 - 4TET H69 169 2.659 2.016 2.244 - 4TET H70 170 2.919 2.147 2.487 - 4TET H71 171 2.634 2.206 2.384 - 4TET H72 172 2.976 2.235 2.270 - 4TET H73 173 2.878 2.353 2.358 - 4TET H74 174 2.818 2.253 2.214 - 4TET H75 175 2.550 1.691 2.349 - 4TET H76 176 2.423 1.747 2.526 - 5CAP C89 177 1.899 1.959 1.517 - 5CAP O9 178 1.761 1.974 1.545 - 5CAP H77 179 1.965 1.995 1.597 - 5CAP H78 180 1.927 2.012 1.427 - 5CAP H79 181 1.925 1.853 1.502 - 6CAP C90 182 2.606 2.394 2.833 - 6CAP C91 183 2.508 2.316 2.742 - 6CAP C92 184 2.372 2.388 2.731 - 6CAP C93 185 2.479 2.180 2.820 - 6CAP O10 186 2.556 2.293 2.606 - 6CAP C94 187 2.677 2.234 2.582 - 6CAP O11 188 2.761 2.205 2.667 - 6CAP H80 189 2.640 2.487 2.788 - 6CAP H81 190 2.687 2.324 2.859 - 6CAP H82 191 2.565 2.422 2.930 - 6CAP H83 192 2.330 2.412 2.828 - 6CAP H84 193 2.301 2.321 2.681 - 6CAP H85 194 2.391 2.484 2.682 - 6CAP H86 195 2.426 2.192 2.915 - 6CAP H87 196 2.429 2.115 2.748 - 6CAP H88 197 2.571 2.132 2.854 - 4.37998 4.37998 4.37998 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132000.0 - 197 - 1TET C1 1 1.239 2.307 1.505 - 1TET O1 2 1.125 2.346 1.516 - 1TET C2 3 1.276 2.184 1.578 - 1TET C3 4 1.413 2.154 1.606 - 1TET C4 5 1.453 2.050 1.684 - 1TET C5 6 1.351 1.962 1.737 - 1TET C6 7 1.391 1.839 1.805 - 1TET C7 8 1.450 1.824 1.930 - 1TET C8 9 1.481 1.694 1.979 - 1TET C9 10 1.462 1.581 1.905 - 1TET O2 11 1.499 1.460 1.962 - 1TET C10 12 1.429 1.344 1.920 - 1TET C11 13 1.406 1.599 1.779 - 1TET C12 14 1.367 1.722 1.731 - 1TET C13 15 1.474 1.942 2.015 - 1TET C14 16 1.375 2.038 2.047 - 1TET C15 17 1.398 2.146 2.124 - 1TET C16 18 1.531 2.157 2.173 - 1TET C17 19 1.631 2.057 2.161 - 1TET C18 20 1.605 1.947 2.078 - 1TET C19 21 1.770 2.079 2.218 - 1TET N1 22 1.857 2.111 2.107 - 1TET C20 23 1.823 1.961 2.298 - 1TET C21 24 1.218 1.987 1.711 - 1TET C22 25 1.181 2.093 1.632 - 1TET H1 26 1.486 2.226 1.570 - 1TET H2 27 1.555 2.030 1.713 - 1TET H3 28 1.528 1.692 2.076 - 1TET H4 29 1.500 1.296 1.852 - 1TET H5 30 1.327 1.359 1.883 - 1TET H6 31 1.410 1.283 2.009 - 1TET H7 32 1.388 1.514 1.714 - 1TET H8 33 1.332 1.734 1.630 - 1TET H9 34 1.279 2.022 1.999 - 1TET H10 35 1.337 2.234 2.133 - 1TET H11 36 1.568 2.248 2.219 - 1TET H12 37 1.678 1.869 2.063 - 1TET H13 38 1.754 2.160 2.290 - 1TET H14 39 1.853 2.052 2.025 - 1TET H15 40 1.929 1.975 2.323 - 1TET H16 41 1.810 1.862 2.252 - 1TET H17 42 1.766 1.971 2.392 - 1TET H18 43 1.147 1.928 1.770 - 1TET H19 44 1.077 2.119 1.612 - 2TET C23 45 1.953 2.214 2.106 - 2TET O3 46 1.957 2.288 2.200 - 2TET C24 47 2.028 2.246 1.988 - 2TET C25 48 2.026 2.372 1.919 - 2TET C26 49 2.080 2.386 1.788 - 2TET C27 50 2.144 2.276 1.722 - 2TET C28 51 2.214 2.303 1.589 - 2TET C29 52 2.342 2.248 1.555 - 2TET C30 53 2.403 2.276 1.438 - 2TET C31 54 2.342 2.359 1.346 - 2TET O4 55 2.401 2.389 1.226 - 2TET C32 56 2.359 2.502 1.143 - 2TET C33 57 2.212 2.414 1.374 - 2TET C34 58 2.142 2.383 1.490 - 2TET C35 59 2.415 2.166 1.651 - 2TET C36 60 2.438 2.031 1.620 - 2TET C37 61 2.507 1.953 1.715 - 2TET C38 62 2.546 2.001 1.841 - 2TET C39 63 2.526 2.141 1.870 - 2TET C40 64 2.464 2.226 1.773 - 2TET C41 65 2.572 2.204 2.003 - 2TET N2 66 2.456 2.263 2.070 - 2TET C42 67 2.684 2.305 1.978 - 2TET C43 68 2.131 2.152 1.790 - 2TET C44 69 2.081 2.132 1.916 - 2TET H20 70 1.976 2.456 1.964 - 2TET H21 71 2.077 2.487 1.746 - 2TET H22 72 2.503 2.242 1.415 - 2TET H23 73 2.442 2.537 1.082 - 2TET H24 74 2.334 2.587 1.207 - 2TET H25 75 2.271 2.482 1.081 - 2TET H26 76 2.158 2.478 1.305 - 2TET H27 77 2.044 2.429 1.500 - 2TET H28 78 2.404 1.989 1.525 - 2TET H29 79 2.525 1.851 1.684 - 2TET H30 80 2.597 1.933 1.909 - 2TET H31 81 2.458 2.330 1.800 - 2TET H32 82 2.614 2.123 2.064 - 2TET H33 83 2.386 2.312 2.013 - 2TET H34 84 2.729 2.341 2.071 - 2TET H35 85 2.650 2.400 1.934 - 2TET H36 86 2.763 2.263 1.917 - 2TET H37 87 2.172 2.068 1.732 - 2TET H38 88 2.071 2.032 1.957 - 3TET C45 89 2.455 2.306 2.202 - 3TET O5 90 2.550 2.269 2.273 - 3TET C46 91 2.365 2.409 2.249 - 3TET C47 92 2.250 2.457 2.180 - 3TET C48 93 2.166 2.561 2.221 - 3TET C49 94 2.200 2.623 2.348 - 3TET C50 95 2.121 2.737 2.394 - 3TET C51 96 2.083 2.755 2.530 - 3TET C52 97 2.050 2.883 2.575 - 3TET C53 98 2.030 2.988 2.489 - 3TET O6 99 1.974 3.098 2.550 - 3TET C54 100 1.944 3.204 2.468 - 3TET C55 101 2.059 2.969 2.358 - 3TET C56 102 2.107 2.847 2.312 - 3TET C57 103 2.081 2.635 2.618 - 3TET C58 104 2.133 2.641 2.752 - 3TET C59 105 2.106 2.528 2.832 - 3TET C60 106 2.052 2.411 2.779 - 3TET C61 107 2.006 2.405 2.646 - 3TET C62 108 2.013 2.520 2.574 - 3TET C63 109 1.942 2.272 2.589 - 3TET N3 110 2.032 2.210 2.496 - 3TET C64 111 1.808 2.292 2.534 - 3TET C65 112 2.314 2.588 2.413 - 3TET C66 113 2.388 2.477 2.374 - 3TET H39 114 2.220 2.406 2.089 - 3TET H40 115 2.083 2.582 2.155 - 3TET H41 116 2.025 2.905 2.678 - 3TET H42 117 1.874 3.182 2.388 - 3TET H43 118 2.038 3.244 2.430 - 3TET H44 119 1.893 3.279 2.529 - 3TET H45 120 2.051 3.045 2.281 - 3TET H46 121 2.143 2.842 2.209 - 3TET H47 122 2.175 2.732 2.792 - 3TET H48 123 2.137 2.528 2.936 - 3TET H49 124 2.034 2.329 2.848 - 3TET H50 125 1.969 2.527 2.475 - 3TET H51 126 1.921 2.203 2.670 - 3TET H52 127 2.023 2.237 2.398 - 3TET H53 128 1.737 2.338 2.602 - 3TET H54 129 1.769 2.195 2.502 - 3TET H55 130 1.818 2.353 2.443 - 3TET H56 131 2.339 2.644 2.503 - 3TET H57 132 2.469 2.447 2.440 - 4TET C67 133 2.107 2.094 2.528 - 4TET O7 134 2.091 2.036 2.640 - 4TET C68 135 2.185 2.030 2.427 - 4TET C69 136 2.200 2.085 2.298 - 4TET C70 137 2.267 2.015 2.195 - 4TET C71 138 2.323 1.882 2.220 - 4TET C72 139 2.376 1.795 2.110 - 4TET C73 140 2.494 1.713 2.132 - 4TET C74 141 2.532 1.627 2.023 - 4TET C75 142 2.463 1.624 1.900 - 4TET O8 143 2.500 1.532 1.801 - 4TET C76 144 2.404 1.513 1.700 - 4TET C77 145 2.348 1.708 1.886 - 4TET C78 146 2.303 1.791 1.988 - 4TET C79 147 2.577 1.713 2.252 - 4TET C80 148 2.619 1.594 2.316 - 4TET C81 149 2.709 1.600 2.424 - 4TET C82 150 2.762 1.726 2.471 - 4TET C83 151 2.708 1.846 2.410 - 4TET C84 152 2.625 1.840 2.302 - 4TET C85 153 2.754 1.977 2.460 - 4TET N4 154 2.639 2.062 2.492 - 4TET C86 155 2.828 2.059 2.362 - 4TET C87 156 2.313 1.838 2.354 - 4TET C88 157 2.260 1.915 2.459 - 4TET H58 158 2.163 2.186 2.283 - 4TET H59 159 2.280 2.061 2.097 - 4TET H60 160 2.617 1.562 2.040 - 4TET H61 161 2.375 1.601 1.644 - 4TET H62 162 2.316 1.462 1.740 - 4TET H63 163 2.450 1.456 1.619 - 4TET H64 164 2.289 1.704 1.795 - 4TET H65 165 2.221 1.860 1.971 - 4TET H66 166 2.579 1.504 2.271 - 4TET H67 167 2.750 1.505 2.458 - 4TET H68 168 2.835 1.726 2.552 - 4TET H69 169 2.592 1.932 2.254 - 4TET H70 170 2.810 1.959 2.553 - 4TET H71 171 2.612 2.127 2.419 - 4TET H72 172 2.765 2.104 2.286 - 4TET H73 173 2.908 2.005 2.309 - 4TET H74 174 2.883 2.137 2.415 - 4TET H75 175 2.336 1.736 2.383 - 4TET H76 176 2.261 1.880 2.562 - 5CAP C89 177 1.316 2.497 1.394 - 5CAP O9 178 1.336 2.367 1.435 - 5CAP H77 179 1.333 2.567 1.476 - 5CAP H78 180 1.217 2.509 1.348 - 5CAP H79 181 1.391 2.518 1.317 - 6CAP C90 182 2.607 2.319 2.846 - 6CAP C91 183 2.497 2.275 2.749 - 6CAP C92 184 2.408 2.396 2.721 - 6CAP C93 185 2.407 2.161 2.822 - 6CAP O10 186 2.558 2.228 2.625 - 6CAP C94 187 2.613 2.103 2.617 - 6CAP O11 188 2.652 2.039 2.716 - 6CAP H80 189 2.669 2.232 2.871 - 6CAP H81 190 2.556 2.354 2.937 - 6CAP H82 191 2.669 2.402 2.813 - 6CAP H83 192 2.336 2.372 2.642 - 6CAP H84 193 2.463 2.488 2.695 - 6CAP H85 194 2.347 2.417 2.809 - 6CAP H86 195 2.335 2.201 2.893 - 6CAP H87 196 2.341 2.122 2.745 - 6CAP H88 197 2.460 2.081 2.876 - 4.35720 4.35720 4.35720 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134000.0 - 197 - 1TET C1 1 1.269 2.463 1.719 - 1TET O1 2 1.155 2.507 1.724 - 1TET C2 3 1.296 2.317 1.732 - 1TET C3 4 1.425 2.267 1.772 - 1TET C4 5 1.441 2.134 1.797 - 1TET C5 6 1.336 2.045 1.784 - 1TET C6 7 1.360 1.907 1.819 - 1TET C7 8 1.428 1.872 1.937 - 1TET C8 9 1.451 1.733 1.956 - 1TET C9 10 1.414 1.633 1.865 - 1TET O2 11 1.446 1.500 1.883 - 1TET C10 12 1.382 1.402 1.808 - 1TET C11 13 1.347 1.674 1.748 - 1TET C12 14 1.321 1.807 1.730 - 1TET C13 15 1.474 1.961 2.039 - 1TET C14 16 1.382 2.051 2.094 - 1TET C15 17 1.417 2.123 2.207 - 1TET C16 18 1.549 2.122 2.251 - 1TET C17 19 1.647 2.038 2.184 - 1TET C18 20 1.604 1.952 2.085 - 1TET C19 21 1.790 2.040 2.233 - 1TET N1 22 1.875 2.062 2.117 - 1TET C20 23 1.818 1.902 2.291 - 1TET C21 24 1.211 2.096 1.737 - 1TET C22 25 1.188 2.226 1.711 - 1TET H1 26 1.509 2.335 1.777 - 1TET H2 27 1.538 2.109 1.838 - 1TET H3 28 1.499 1.700 2.048 - 1TET H4 29 1.424 1.387 1.708 - 1TET H5 30 1.277 1.425 1.794 - 1TET H6 31 1.403 1.306 1.856 - 1TET H7 32 1.313 1.598 1.677 - 1TET H8 33 1.280 1.838 1.635 - 1TET H9 34 1.280 2.064 2.057 - 1TET H10 35 1.352 2.191 2.261 - 1TET H11 36 1.575 2.173 2.344 - 1TET H12 37 1.664 1.870 2.046 - 1TET H13 38 1.810 2.118 2.307 - 1TET H14 39 1.853 2.008 2.034 - 1TET H15 40 1.919 1.907 2.335 - 1TET H16 41 1.819 1.827 2.212 - 1TET H17 42 1.745 1.880 2.369 - 1TET H18 43 1.131 2.024 1.719 - 1TET H19 44 1.096 2.261 1.666 - 2TET C23 45 1.938 2.179 2.090 - 2TET O3 46 1.942 2.277 2.172 - 2TET C24 47 1.996 2.199 1.959 - 2TET C25 48 2.004 2.328 1.904 - 2TET C26 49 2.069 2.347 1.784 - 2TET C27 50 2.116 2.241 1.709 - 2TET C28 51 2.176 2.266 1.574 - 2TET C29 52 2.309 2.228 1.536 - 2TET C30 53 2.352 2.261 1.409 - 2TET C31 54 2.274 2.329 1.314 - 2TET O4 55 2.321 2.367 1.193 - 2TET C32 56 2.303 2.286 1.078 - 2TET C33 57 2.144 2.362 1.344 - 2TET C34 58 2.094 2.327 1.472 - 2TET C35 59 2.393 2.142 1.621 - 2TET C36 60 2.429 2.011 1.590 - 2TET C37 61 2.513 1.941 1.673 - 2TET C38 62 2.557 2.003 1.793 - 2TET C39 63 2.518 2.136 1.828 - 2TET C40 64 2.432 2.204 1.742 - 2TET C41 65 2.575 2.191 1.960 - 2TET N2 66 2.470 2.267 2.028 - 2TET C42 67 2.703 2.281 1.940 - 2TET C43 68 2.118 2.103 1.760 - 2TET C44 69 2.059 2.089 1.890 - 2TET H20 70 1.972 2.416 1.959 - 2TET H21 71 2.079 2.445 1.739 - 2TET H22 72 2.448 2.225 1.376 - 2TET H23 73 2.347 2.326 0.986 - 2TET H24 74 2.195 2.274 1.060 - 2TET H25 75 2.355 2.191 1.096 - 2TET H26 76 2.079 2.422 1.280 - 2TET H27 77 1.995 2.350 1.510 - 2TET H28 78 2.387 1.978 1.495 - 2TET H29 79 2.533 1.839 1.642 - 2TET H30 80 2.634 1.949 1.848 - 2TET H31 81 2.397 2.303 1.768 - 2TET H32 82 2.604 2.109 2.026 - 2TET H33 83 2.386 2.275 1.969 - 2TET H34 84 2.752 2.307 2.034 - 2TET H35 85 2.670 2.372 1.889 - 2TET H36 86 2.772 2.224 1.877 - 2TET H37 87 2.169 2.032 1.695 - 2TET H38 88 2.071 1.992 1.937 - 3TET C45 89 2.460 2.294 2.164 - 3TET O5 90 2.546 2.249 2.246 - 3TET C46 91 2.352 2.387 2.208 - 3TET C47 92 2.251 2.447 2.129 - 3TET C48 93 2.169 2.550 2.177 - 3TET C49 94 2.185 2.596 2.311 - 3TET C50 95 2.105 2.713 2.366 - 3TET C51 96 2.057 2.726 2.499 - 3TET C52 97 2.004 2.855 2.540 - 3TET C53 98 1.999 2.962 2.452 - 3TET O6 99 1.923 3.074 2.485 - 3TET C54 100 2.001 3.194 2.488 - 3TET C55 101 2.039 2.941 2.318 - 3TET C56 102 2.092 2.823 2.279 - 3TET C57 103 2.044 2.618 2.598 - 3TET C58 104 2.062 2.645 2.733 - 3TET C59 105 2.049 2.543 2.828 - 3TET C60 106 2.011 2.413 2.786 - 3TET C61 107 1.972 2.395 2.656 - 3TET C62 108 1.992 2.494 2.562 - 3TET C63 109 1.920 2.259 2.604 - 3TET N3 110 2.011 2.193 2.514 - 3TET C64 111 1.793 2.274 2.514 - 3TET C65 112 2.273 2.532 2.393 - 3TET C66 113 2.346 2.423 2.344 - 3TET H39 114 2.241 2.421 2.024 - 3TET H40 115 2.090 2.587 2.113 - 3TET H41 116 1.969 2.883 2.639 - 3TET H42 117 1.939 3.278 2.520 - 3TET H43 118 2.055 3.221 2.396 - 3TET H44 119 2.081 3.176 2.560 - 3TET H45 120 2.015 3.011 2.241 - 3TET H46 121 2.121 2.821 2.174 - 3TET H47 122 2.100 2.740 2.772 - 3TET H48 123 2.068 2.558 2.933 - 3TET H49 124 1.995 2.340 2.865 - 3TET H50 125 1.959 2.489 2.459 - 3TET H51 126 1.895 2.195 2.690 - 3TET H52 127 2.002 2.218 2.415 - 3TET H53 128 1.823 2.309 2.416 - 3TET H54 129 1.722 2.348 2.551 - 3TET H55 130 1.742 2.178 2.499 - 3TET H56 131 2.289 2.568 2.493 - 3TET H57 132 2.422 2.376 2.406 - 4TET C67 133 2.096 2.089 2.551 - 4TET O7 134 2.081 2.037 2.662 - 4TET C68 135 2.179 2.026 2.442 - 4TET C69 136 2.200 2.094 2.323 - 4TET C70 137 2.278 2.028 2.218 - 4TET C71 138 2.329 1.897 2.238 - 4TET C72 139 2.392 1.818 2.128 - 4TET C73 140 2.517 1.753 2.131 - 4TET C74 141 2.558 1.672 2.024 - 4TET C75 142 2.478 1.660 1.912 - 4TET O8 143 2.514 1.580 1.806 - 4TET C76 144 2.626 1.495 1.807 - 4TET C77 145 2.358 1.733 1.904 - 4TET C78 146 2.314 1.813 2.009 - 4TET C79 147 2.615 1.770 2.241 - 4TET C80 148 2.690 1.658 2.289 - 4TET C81 149 2.792 1.661 2.383 - 4TET C82 150 2.834 1.791 2.420 - 4TET C83 151 2.767 1.906 2.378 - 4TET C84 152 2.651 1.896 2.293 - 4TET C85 153 2.809 2.042 2.426 - 4TET N4 154 2.697 2.124 2.466 - 4TET C86 155 2.873 2.130 2.317 - 4TET C87 156 2.315 1.837 2.366 - 4TET C88 157 2.230 1.894 2.459 - 4TET H58 158 2.168 2.196 2.307 - 4TET H59 159 2.291 2.075 2.121 - 4TET H60 160 2.654 1.622 2.024 - 4TET H61 161 2.723 1.543 1.784 - 4TET H62 162 2.612 1.420 1.729 - 4TET H63 163 2.637 1.443 1.903 - 4TET H64 164 2.303 1.721 1.811 - 4TET H65 165 2.216 1.858 1.998 - 4TET H66 166 2.661 1.562 2.247 - 4TET H67 167 2.851 1.572 2.405 - 4TET H68 168 2.929 1.797 2.472 - 4TET H69 169 2.599 1.989 2.271 - 4TET H70 170 2.879 2.037 2.510 - 4TET H71 171 2.644 2.165 2.390 - 4TET H72 172 2.879 2.235 2.346 - 4TET H73 173 2.811 2.115 2.228 - 4TET H74 174 2.976 2.095 2.306 - 4TET H75 175 2.368 1.745 2.389 - 4TET H76 176 2.206 1.849 2.555 - 5CAP C89 177 1.368 2.674 1.648 - 5CAP O9 178 1.379 2.539 1.698 - 5CAP H77 179 1.265 2.701 1.628 - 5CAP H78 180 1.424 2.680 1.555 - 5CAP H79 181 1.404 2.751 1.716 - 6CAP C90 182 2.555 2.301 2.828 - 6CAP C91 183 2.475 2.210 2.731 - 6CAP C92 184 2.339 2.279 2.691 - 6CAP C93 185 2.433 2.081 2.798 - 6CAP O10 186 2.539 2.185 2.604 - 6CAP C94 187 2.654 2.126 2.593 - 6CAP O11 188 2.717 2.070 2.679 - 6CAP H80 189 2.588 2.393 2.778 - 6CAP H81 190 2.646 2.248 2.858 - 6CAP H82 191 2.498 2.322 2.918 - 6CAP H83 192 2.297 2.223 2.606 - 6CAP H84 193 2.353 2.380 2.653 - 6CAP H85 194 2.268 2.276 2.773 - 6CAP H86 195 2.386 2.098 2.895 - 6CAP H87 196 2.363 2.025 2.737 - 6CAP H88 197 2.524 2.025 2.823 - 4.34719 4.34719 4.34719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176000.0 - 197 - 1TET C1 1 1.972 2.506 1.868 - 1TET O1 2 2.061 2.429 1.828 - 1TET C2 3 1.834 2.464 1.853 - 1TET C3 4 1.783 2.388 1.753 - 1TET C4 5 1.652 2.345 1.741 - 1TET C5 6 1.559 2.386 1.840 - 1TET C6 7 1.423 2.328 1.846 - 1TET C7 8 1.353 2.301 1.961 - 1TET C8 9 1.217 2.263 1.961 - 1TET C9 10 1.149 2.265 1.845 - 1TET O2 11 1.015 2.241 1.851 - 1TET C10 12 0.957 2.188 1.735 - 1TET C11 13 1.221 2.290 1.719 - 1TET C12 14 1.356 2.318 1.720 - 1TET C13 15 1.415 2.291 2.096 - 1TET C14 16 1.387 2.378 2.200 - 1TET C15 17 1.453 2.368 2.322 - 1TET C16 18 1.542 2.264 2.347 - 1TET C17 19 1.568 2.175 2.245 - 1TET C18 20 1.500 2.183 2.122 - 1TET C19 21 1.670 2.069 2.265 - 1TET N1 22 1.753 2.060 2.135 - 1TET C20 23 1.601 1.947 2.305 - 1TET C21 24 1.605 2.470 1.938 - 1TET C22 25 1.739 2.512 1.945 - 1TET H1 26 1.851 2.344 1.679 - 1TET H2 27 1.630 2.282 1.656 - 1TET H3 28 1.171 2.232 2.054 - 1TET H4 29 0.946 2.266 1.659 - 1TET H5 30 0.853 2.161 1.759 - 1TET H6 31 1.012 2.100 1.703 - 1TET H7 32 1.172 2.300 1.623 - 1TET H8 33 1.402 2.338 1.624 - 1TET H9 34 1.315 2.456 2.175 - 1TET H10 35 1.423 2.432 2.405 - 1TET H11 36 1.591 2.262 2.444 - 1TET H12 37 1.518 2.106 2.046 - 1TET H13 38 1.733 2.095 2.351 - 1TET H14 39 1.692 2.052 2.053 - 1TET H15 40 1.672 1.865 2.320 - 1TET H16 41 1.528 1.918 2.230 - 1TET H17 42 1.547 1.965 2.399 - 1TET H18 43 1.542 2.502 2.021 - 1TET H19 44 1.768 2.575 2.030 - 2TET C23 45 1.883 2.008 2.126 - 2TET O3 46 1.935 1.971 2.228 - 2TET C24 47 1.956 1.993 2.000 - 2TET C25 48 1.933 2.080 1.894 - 2TET C26 49 1.996 2.067 1.769 - 2TET C27 50 2.079 1.953 1.744 - 2TET C28 51 2.133 1.932 1.612 - 2TET C29 52 2.264 1.961 1.575 - 2TET C30 53 2.302 1.938 1.440 - 2TET C31 54 2.210 1.896 1.342 - 2TET O4 55 2.240 1.869 1.211 - 2TET C32 56 2.357 1.935 1.160 - 2TET C33 57 2.081 1.868 1.387 - 2TET C34 58 2.040 1.894 1.517 - 2TET C35 59 2.371 2.020 1.659 - 2TET C36 60 2.487 1.946 1.677 - 2TET C37 61 2.592 2.001 1.756 - 2TET C38 62 2.568 2.122 1.822 - 2TET C39 63 2.454 2.193 1.804 - 2TET C40 64 2.352 2.139 1.721 - 2TET C41 65 2.432 2.327 1.877 - 2TET N2 66 2.319 2.308 1.967 - 2TET C42 67 2.412 2.441 1.777 - 2TET C43 68 2.107 1.866 1.851 - 2TET C44 69 2.045 1.884 1.973 - 2TET H20 70 1.861 2.161 1.898 - 2TET H21 71 1.967 2.127 1.684 - 2TET H22 72 2.402 1.970 1.411 - 2TET H23 73 2.352 1.944 1.051 - 2TET H24 74 2.450 1.884 1.182 - 2TET H25 75 2.373 2.036 1.198 - 2TET H26 76 2.001 1.838 1.319 - 2TET H27 77 1.946 1.850 1.547 - 2TET H28 78 2.492 1.850 1.625 - 2TET H29 79 2.678 1.937 1.767 - 2TET H30 80 2.642 2.156 1.894 - 2TET H31 81 2.259 2.191 1.697 - 2TET H32 82 2.521 2.349 1.936 - 2TET H33 83 2.224 2.315 1.931 - 2TET H34 84 2.434 2.538 1.822 - 2TET H35 85 2.311 2.449 1.737 - 2TET H36 86 2.483 2.433 1.694 - 2TET H37 87 2.180 1.788 1.834 - 2TET H38 88 2.075 1.820 2.054 - 3TET C45 89 2.327 2.311 2.110 - 3TET O5 90 2.444 2.305 2.157 - 3TET C46 91 2.212 2.343 2.192 - 3TET C47 92 2.087 2.322 2.134 - 3TET C48 93 1.978 2.364 2.210 - 3TET C49 94 1.984 2.425 2.334 - 3TET C50 95 1.859 2.481 2.395 - 3TET C51 96 1.823 2.455 2.529 - 3TET C52 97 1.707 2.524 2.584 - 3TET C53 98 1.632 2.613 2.503 - 3TET O6 99 1.529 2.686 2.557 - 3TET C54 100 1.559 2.761 2.675 - 3TET C55 101 1.666 2.629 2.372 - 3TET C56 102 1.783 2.576 2.322 - 3TET C57 103 1.889 2.360 2.621 - 3TET C58 104 1.911 2.398 2.751 - 3TET C59 105 1.988 2.313 2.832 - 3TET C60 106 2.008 2.184 2.791 - 3TET C61 107 1.976 2.139 2.661 - 3TET C62 108 1.919 2.230 2.573 - 3TET C63 109 2.016 1.992 2.624 - 3TET N3 110 2.107 1.995 2.514 - 3TET C64 111 1.901 1.900 2.601 - 3TET C65 112 2.112 2.439 2.392 - 3TET C66 113 2.227 2.391 2.322 - 3TET H39 114 2.083 2.278 2.035 - 3TET H40 115 1.882 2.339 2.166 - 3TET H41 116 1.677 2.513 2.688 - 3TET H42 117 1.546 2.705 2.768 - 3TET H43 118 1.492 2.848 2.683 - 3TET H44 119 1.661 2.796 2.662 - 3TET H45 120 1.609 2.686 2.299 - 3TET H46 121 1.814 2.588 2.220 - 3TET H47 122 1.880 2.497 2.786 - 3TET H48 123 2.023 2.342 2.930 - 3TET H49 124 2.073 2.128 2.859 - 3TET H50 125 1.884 2.196 2.476 - 3TET H51 126 2.061 1.944 2.711 - 3TET H52 127 2.074 1.996 2.418 - 3TET H53 128 1.834 1.939 2.524 - 3TET H54 129 1.839 1.904 2.691 - 3TET H55 130 1.928 1.799 2.568 - 3TET H56 131 2.128 2.468 2.497 - 3TET H57 132 2.320 2.412 2.373 - 4TET C67 133 2.242 1.967 2.529 - 4TET O7 134 2.285 1.936 2.642 - 4TET C68 135 2.319 1.934 2.407 - 4TET C69 136 2.279 1.977 2.278 - 4TET C70 137 2.357 1.941 2.166 - 4TET C71 138 2.468 1.857 2.177 - 4TET C72 139 2.527 1.806 2.053 - 4TET C73 140 2.665 1.811 2.027 - 4TET C74 141 2.708 1.719 1.928 - 4TET C75 142 2.620 1.642 1.841 - 4TET O8 143 2.654 1.553 1.740 - 4TET C76 144 2.782 1.487 1.753 - 4TET C77 145 2.485 1.661 1.858 - 4TET C78 146 2.440 1.741 1.966 - 4TET C79 147 2.761 1.891 2.106 - 4TET C80 148 2.882 1.844 2.144 - 4TET C81 149 2.970 1.925 2.216 - 4TET C82 150 2.937 2.057 2.254 - 4TET C83 151 2.812 2.109 2.219 - 4TET C84 152 2.722 2.027 2.139 - 4TET C85 153 2.779 2.250 2.262 - 4TET N4 154 2.653 2.253 2.333 - 4TET C86 155 2.766 2.332 2.132 - 4TET C87 156 2.512 1.817 2.305 - 4TET C88 157 2.436 1.850 2.419 - 4TET H58 158 2.196 2.046 2.269 - 4TET H59 159 2.322 1.963 2.067 - 4TET H60 160 2.815 1.704 1.924 - 4TET H61 161 2.861 1.553 1.787 - 4TET H62 162 2.807 1.447 1.654 - 4TET H63 163 2.771 1.405 1.824 - 4TET H64 164 2.415 1.607 1.796 - 4TET H65 165 2.333 1.751 1.982 - 4TET H66 166 2.914 1.742 2.120 - 4TET H67 167 3.064 1.888 2.255 - 4TET H68 168 3.011 2.120 2.304 - 4TET H69 169 2.624 2.060 2.107 - 4TET H70 170 2.861 2.303 2.308 - 4TET H71 171 2.565 2.248 2.281 - 4TET H72 172 2.690 2.289 2.066 - 4TET H73 173 2.859 2.327 2.074 - 4TET H74 174 2.741 2.436 2.153 - 4TET H75 175 2.600 1.755 2.313 - 4TET H76 176 2.464 1.813 2.517 - 5CAP C89 177 2.123 2.680 1.931 - 5CAP O9 178 1.987 2.623 1.932 - 5CAP H77 179 2.124 2.751 2.015 - 5CAP H78 180 2.142 2.739 1.841 - 5CAP H79 181 2.195 2.599 1.942 - 6CAP C90 182 2.567 2.424 2.696 - 6CAP C91 183 2.491 2.301 2.655 - 6CAP C92 184 2.342 2.338 2.659 - 6CAP C93 185 2.521 2.188 2.752 - 6CAP O10 186 2.514 2.260 2.519 - 6CAP C94 187 2.639 2.260 2.469 - 6CAP O11 188 2.745 2.253 2.532 - 6CAP H80 189 2.550 2.498 2.617 - 6CAP H81 190 2.674 2.407 2.713 - 6CAP H82 191 2.527 2.470 2.787 - 6CAP H83 192 2.313 2.363 2.762 - 6CAP H84 193 2.280 2.251 2.633 - 6CAP H85 194 2.316 2.421 2.593 - 6CAP H86 195 2.478 2.211 2.849 - 6CAP H87 196 2.486 2.093 2.710 - 6CAP H88 197 2.628 2.182 2.770 - 4.35481 4.35481 4.35481 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184000.0 - 197 - 1TET C1 1 1.966 2.541 1.885 - 1TET O1 2 2.059 2.479 1.822 - 1TET C2 3 1.828 2.487 1.862 - 1TET C3 4 1.795 2.394 1.758 - 1TET C4 5 1.661 2.335 1.746 - 1TET C5 6 1.561 2.377 1.840 - 1TET C6 7 1.427 2.320 1.823 - 1TET C7 8 1.348 2.277 1.937 - 1TET C8 9 1.211 2.242 1.929 - 1TET C9 10 1.150 2.255 1.808 - 1TET O2 11 1.015 2.222 1.803 - 1TET C10 12 0.964 2.179 1.676 - 1TET C11 13 1.228 2.291 1.695 - 1TET C12 14 1.366 2.314 1.700 - 1TET C13 15 1.408 2.278 2.076 - 1TET C14 16 1.356 2.366 2.170 - 1TET C15 17 1.417 2.372 2.296 - 1TET C16 18 1.526 2.292 2.324 - 1TET C17 19 1.580 2.202 2.234 - 1TET C18 20 1.518 2.197 2.104 - 1TET C19 21 1.693 2.108 2.264 - 1TET N1 22 1.790 2.101 2.148 - 1TET C20 23 1.625 1.964 2.275 - 1TET C21 24 1.597 2.469 1.939 - 1TET C22 25 1.725 2.531 1.947 - 1TET H1 26 1.872 2.360 1.690 - 1TET H2 27 1.641 2.261 1.670 - 1TET H3 28 1.164 2.210 2.022 - 1TET H4 29 0.946 2.274 1.624 - 1TET H5 30 0.871 2.121 1.676 - 1TET H6 31 1.038 2.127 1.614 - 1TET H7 32 1.189 2.298 1.595 - 1TET H8 33 1.412 2.333 1.603 - 1TET H9 34 1.269 2.423 2.139 - 1TET H10 35 1.382 2.442 2.373 - 1TET H11 36 1.575 2.302 2.420 - 1TET H12 37 1.560 2.142 2.022 - 1TET H13 38 1.742 2.134 2.359 - 1TET H14 39 1.753 2.135 2.059 - 1TET H15 40 1.701 1.890 2.300 - 1TET H16 41 1.579 1.942 2.178 - 1TET H17 42 1.549 1.956 2.352 - 1TET H18 43 1.524 2.516 2.005 - 1TET H19 44 1.742 2.617 2.011 - 2TET C23 45 1.907 2.024 2.132 - 2TET O3 46 1.961 1.979 2.229 - 2TET C24 47 1.967 2.013 1.995 - 2TET C25 48 1.912 2.086 1.881 - 2TET C26 49 1.966 2.069 1.751 - 2TET C27 50 2.076 1.980 1.736 - 2TET C28 51 2.128 1.956 1.602 - 2TET C29 52 2.265 1.945 1.574 - 2TET C30 53 2.318 1.906 1.450 - 2TET C31 54 2.233 1.874 1.348 - 2TET O4 55 2.285 1.825 1.235 - 2TET C32 56 2.211 1.751 1.140 - 2TET C33 57 2.099 1.877 1.374 - 2TET C34 58 2.043 1.912 1.494 - 2TET C35 59 2.361 1.995 1.667 - 2TET C36 60 2.492 1.938 1.678 - 2TET C37 61 2.590 1.996 1.759 - 2TET C38 62 2.571 2.116 1.830 - 2TET C39 63 2.451 2.177 1.813 - 2TET C40 64 2.345 2.122 1.738 - 2TET C41 65 2.427 2.308 1.886 - 2TET N2 66 2.301 2.303 1.960 - 2TET C42 67 2.425 2.419 1.779 - 2TET C43 68 2.118 1.907 1.843 - 2TET C44 69 2.071 1.925 1.968 - 2TET H20 70 1.830 2.157 1.889 - 2TET H21 71 1.928 2.115 1.661 - 2TET H22 72 2.424 1.900 1.424 - 2TET H23 73 2.132 1.812 1.098 - 2TET H24 74 2.168 1.664 1.191 - 2TET H25 75 2.281 1.713 1.066 - 2TET H26 76 2.029 1.856 1.294 - 2TET H27 77 1.935 1.902 1.501 - 2TET H28 78 2.517 1.849 1.621 - 2TET H29 79 2.686 1.949 1.773 - 2TET H30 80 2.648 2.154 1.897 - 2TET H31 81 2.256 2.179 1.717 - 2TET H32 82 2.517 2.332 1.946 - 2TET H33 83 2.219 2.339 1.912 - 2TET H34 84 2.520 2.414 1.724 - 2TET H35 85 2.422 2.517 1.827 - 2TET H36 86 2.340 2.411 1.711 - 2TET H37 87 2.186 1.826 1.822 - 2TET H38 88 2.118 1.859 2.040 - 3TET C45 89 2.307 2.300 2.096 - 3TET O5 90 2.413 2.276 2.152 - 3TET C46 91 2.189 2.330 2.181 - 3TET C47 92 2.056 2.337 2.135 - 3TET C48 93 1.953 2.387 2.218 - 3TET C49 94 1.978 2.438 2.343 - 3TET C50 95 1.870 2.489 2.427 - 3TET C51 96 1.837 2.451 2.563 - 3TET C52 97 1.722 2.502 2.625 - 3TET C53 98 1.646 2.606 2.570 - 3TET O6 99 1.546 2.658 2.646 - 3TET C54 100 1.504 2.794 2.617 - 3TET C55 101 1.674 2.638 2.438 - 3TET C56 102 1.782 2.585 2.372 - 3TET C57 103 1.910 2.349 2.646 - 3TET C58 104 1.931 2.368 2.782 - 3TET C59 105 1.983 2.269 2.859 - 3TET C60 106 2.015 2.144 2.801 - 3TET C61 107 1.983 2.120 2.668 - 3TET C62 108 1.925 2.221 2.593 - 3TET C63 109 2.015 1.983 2.611 - 3TET N3 110 2.120 2.001 2.507 - 3TET C64 111 1.894 1.916 2.550 - 3TET C65 112 2.108 2.433 2.396 - 3TET C66 113 2.209 2.377 2.315 - 3TET H39 114 2.029 2.309 2.033 - 3TET H40 115 1.849 2.388 2.187 - 3TET H41 116 1.694 2.456 2.719 - 3TET H42 117 1.458 2.790 2.518 - 3TET H43 118 1.587 2.865 2.625 - 3TET H44 119 1.427 2.819 2.690 - 3TET H45 120 1.620 2.717 2.387 - 3TET H46 121 1.800 2.618 2.270 - 3TET H47 122 1.901 2.458 2.834 - 3TET H48 123 2.009 2.294 2.961 - 3TET H49 124 2.077 2.072 2.852 - 3TET H50 125 1.918 2.215 2.485 - 3TET H51 126 2.051 1.914 2.688 - 3TET H52 127 2.084 1.993 2.411 - 3TET H53 128 1.918 1.817 2.513 - 3TET H54 129 1.857 1.976 2.466 - 3TET H55 130 1.822 1.892 2.628 - 3TET H56 131 2.112 2.473 2.496 - 3TET H57 132 2.309 2.392 2.353 - 4TET C67 133 2.251 1.970 2.518 - 4TET O7 134 2.286 1.943 2.630 - 4TET C68 135 2.338 1.952 2.403 - 4TET C69 136 2.308 1.993 2.270 - 4TET C70 137 2.383 1.950 2.161 - 4TET C71 138 2.498 1.875 2.176 - 4TET C72 139 2.565 1.816 2.065 - 4TET C73 140 2.707 1.825 2.040 - 4TET C74 141 2.760 1.762 1.933 - 4TET C75 142 2.688 1.676 1.846 - 4TET O8 143 2.758 1.603 1.752 - 4TET C76 144 2.679 1.546 1.646 - 4TET C77 145 2.551 1.662 1.878 - 4TET C78 146 2.489 1.732 1.987 - 4TET C79 147 2.793 1.916 2.114 - 4TET C80 148 2.918 1.867 2.153 - 4TET C81 149 3.006 1.949 2.234 - 4TET C82 150 2.959 2.078 2.268 - 4TET C83 151 2.830 2.117 2.244 - 4TET C84 152 2.747 2.036 2.177 - 4TET C85 153 2.788 2.254 2.291 - 4TET N4 154 2.664 2.251 2.362 - 4TET C86 155 2.775 2.349 2.165 - 4TET C87 156 2.537 1.845 2.311 - 4TET C88 157 2.461 1.886 2.420 - 4TET H58 158 2.220 2.056 2.260 - 4TET H59 159 2.350 1.972 2.060 - 4TET H60 160 2.866 1.772 1.912 - 4TET H61 161 2.626 1.461 1.691 - 4TET H62 162 2.736 1.511 1.560 - 4TET H63 163 2.607 1.622 1.613 - 4TET H64 164 2.486 1.598 1.820 - 4TET H65 165 2.384 1.720 2.010 - 4TET H66 166 2.956 1.768 2.132 - 4TET H67 167 3.108 1.924 2.260 - 4TET H68 168 3.028 2.138 2.326 - 4TET H69 169 2.651 2.082 2.158 - 4TET H70 170 2.860 2.297 2.360 - 4TET H71 171 2.583 2.283 2.308 - 4TET H72 172 2.853 2.345 2.089 - 4TET H73 173 2.767 2.450 2.207 - 4TET H74 174 2.678 2.331 2.119 - 4TET H75 175 2.626 1.789 2.335 - 4TET H76 176 2.486 1.848 2.518 - 5CAP C89 177 2.112 2.690 2.026 - 5CAP O9 178 1.984 2.651 1.968 - 5CAP H77 179 2.111 2.798 2.041 - 5CAP H78 180 2.189 2.664 1.953 - 5CAP H79 181 2.126 2.643 2.123 - 6CAP C90 182 2.575 2.396 2.750 - 6CAP C91 183 2.498 2.285 2.678 - 6CAP C92 184 2.342 2.308 2.694 - 6CAP C93 185 2.533 2.156 2.748 - 6CAP O10 186 2.526 2.282 2.536 - 6CAP C94 187 2.653 2.250 2.495 - 6CAP O11 188 2.749 2.220 2.568 - 6CAP H80 189 2.549 2.403 2.856 - 6CAP H81 190 2.542 2.493 2.711 - 6CAP H82 191 2.684 2.385 2.741 - 6CAP H83 192 2.314 2.334 2.797 - 6CAP H84 193 2.288 2.219 2.662 - 6CAP H85 194 2.311 2.391 2.630 - 6CAP H86 195 2.515 2.074 2.678 - 6CAP H87 196 2.641 2.148 2.771 - 6CAP H88 197 2.476 2.138 2.839 - 4.36927 4.36927 4.36927 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202000.0 - 197 - 1TET C1 1 1.096 2.204 1.547 - 1TET O1 2 0.975 2.185 1.535 - 1TET C2 3 1.189 2.104 1.609 - 1TET C3 4 1.312 2.138 1.668 - 1TET C4 5 1.392 2.041 1.731 - 1TET C5 6 1.352 1.911 1.739 - 1TET C6 7 1.440 1.810 1.792 - 1TET C7 8 1.494 1.808 1.922 - 1TET C8 9 1.578 1.705 1.958 - 1TET C9 10 1.600 1.594 1.873 - 1TET O2 11 1.664 1.481 1.920 - 1TET C10 12 1.634 1.352 1.853 - 1TET C11 13 1.559 1.604 1.737 - 1TET C12 14 1.482 1.713 1.704 - 1TET C13 15 1.485 1.924 2.013 - 1TET C14 16 1.364 1.979 2.050 - 1TET C15 17 1.362 2.086 2.140 - 1TET C16 18 1.479 2.138 2.199 - 1TET C17 19 1.600 2.083 2.164 - 1TET C18 20 1.600 1.968 2.086 - 1TET C19 21 1.727 2.134 2.228 - 1TET N1 22 1.828 2.160 2.117 - 1TET C20 23 1.781 2.028 2.327 - 1TET C21 24 1.228 1.872 1.687 - 1TET C22 25 1.142 1.967 1.625 - 1TET H1 26 1.346 2.238 1.651 - 1TET H2 27 1.489 2.073 1.771 - 1TET H3 28 1.638 1.709 2.049 - 1TET H4 29 1.621 1.271 1.926 - 1TET H5 30 1.713 1.338 1.778 - 1TET H6 31 1.547 1.359 1.788 - 1TET H7 32 1.598 1.533 1.665 - 1TET H8 33 1.450 1.725 1.602 - 1TET H9 34 1.271 1.956 2.000 - 1TET H10 35 1.268 2.134 2.169 - 1TET H11 36 1.467 2.219 2.271 - 1TET H12 37 1.698 1.923 2.075 - 1TET H13 38 1.708 2.230 2.276 - 1TET H14 39 1.807 2.118 2.027 - 1TET H15 40 1.874 2.060 2.374 - 1TET H16 41 1.801 1.942 2.263 - 1TET H17 42 1.708 2.007 2.406 - 1TET H18 43 1.212 1.765 1.677 - 1TET H19 44 1.049 1.934 1.580 - 2TET C23 45 1.917 2.265 2.112 - 2TET O3 46 1.919 2.343 2.207 - 2TET C24 47 1.998 2.284 1.988 - 2TET C25 48 2.016 2.419 1.947 - 2TET C26 49 2.095 2.450 1.833 - 2TET C27 50 2.152 2.345 1.762 - 2TET C28 51 2.219 2.386 1.632 - 2TET C29 52 2.332 2.313 1.589 - 2TET C30 53 2.382 2.342 1.464 - 2TET C31 54 2.325 2.431 1.374 - 2TET O4 55 2.393 2.447 1.256 - 2TET C32 56 2.377 2.571 1.175 - 2TET C33 57 2.217 2.502 1.423 - 2TET C34 58 2.156 2.477 1.547 - 2TET C35 59 2.406 2.201 1.660 - 2TET C36 60 2.420 2.073 1.607 - 2TET C37 61 2.486 1.974 1.685 - 2TET C38 62 2.536 2.006 1.814 - 2TET C39 63 2.513 2.130 1.869 - 2TET C40 64 2.447 2.225 1.791 - 2TET C41 65 2.557 2.166 2.015 - 2TET N2 66 2.453 2.229 2.093 - 2TET C42 67 2.674 2.264 2.008 - 2TET C43 68 2.134 2.206 1.796 - 2TET C44 69 2.057 2.179 1.908 - 2TET H20 70 1.957 2.491 2.002 - 2TET H21 71 2.105 2.553 1.799 - 2TET H22 72 2.467 2.286 1.425 - 2TET H23 73 2.456 2.579 1.101 - 2TET H24 74 2.383 2.659 1.240 - 2TET H25 75 2.278 2.567 1.129 - 2TET H26 76 2.176 2.572 1.351 - 2TET H27 77 2.056 2.514 1.567 - 2TET H28 78 2.388 2.045 1.508 - 2TET H29 79 2.491 1.878 1.635 - 2TET H30 80 2.593 1.930 1.865 - 2TET H31 81 2.427 2.323 1.833 - 2TET H32 82 2.586 2.072 2.063 - 2TET H33 83 2.359 2.239 2.053 - 2TET H34 84 2.745 2.218 1.939 - 2TET H35 85 2.724 2.274 2.106 - 2TET H36 86 2.639 2.358 1.967 - 2TET H37 87 2.166 2.124 1.733 - 2TET H38 88 2.032 2.078 1.939 - 3TET C45 89 2.474 2.287 2.215 - 3TET O5 90 2.563 2.246 2.282 - 3TET C46 91 2.385 2.402 2.256 - 3TET C47 92 2.293 2.465 2.169 - 3TET C48 93 2.214 2.568 2.208 - 3TET C49 94 2.224 2.624 2.333 - 3TET C50 95 2.144 2.751 2.361 - 3TET C51 96 2.076 2.776 2.486 - 3TET C52 97 2.012 2.903 2.501 - 3TET C53 98 2.021 3.003 2.402 - 3TET O6 99 1.955 3.120 2.412 - 3TET C54 100 1.813 3.105 2.398 - 3TET C55 101 2.098 2.978 2.288 - 3TET C56 102 2.157 2.854 2.271 - 3TET C57 103 2.064 2.673 2.589 - 3TET C58 104 2.094 2.709 2.717 - 3TET C59 105 2.088 2.613 2.819 - 3TET C60 106 2.040 2.484 2.790 - 3TET C61 107 2.007 2.448 2.660 - 3TET C62 108 2.019 2.541 2.559 - 3TET C63 109 1.968 2.301 2.635 - 3TET N3 110 2.053 2.230 2.539 - 3TET C64 111 1.820 2.289 2.589 - 3TET C65 112 2.310 2.565 2.421 - 3TET C66 113 2.400 2.467 2.383 - 3TET H39 114 2.288 2.426 2.068 - 3TET H40 115 2.142 2.612 2.138 - 3TET H41 116 1.955 2.915 2.593 - 3TET H42 117 1.776 3.016 2.450 - 3TET H43 118 1.774 3.111 2.296 - 3TET H44 119 1.764 3.188 2.451 - 3TET H45 120 2.108 3.044 2.203 - 3TET H46 121 2.222 2.844 2.184 - 3TET H47 122 2.104 2.814 2.744 - 3TET H48 123 2.104 2.645 2.922 - 3TET H49 124 2.033 2.412 2.870 - 3TET H50 125 1.992 2.510 2.459 - 3TET H51 126 1.982 2.243 2.726 - 3TET H52 127 2.030 2.244 2.441 - 3TET H53 128 1.750 2.338 2.657 - 3TET H54 129 1.796 2.182 2.583 - 3TET H55 130 1.803 2.335 2.491 - 3TET H56 131 2.320 2.607 2.521 - 3TET H57 132 2.471 2.427 2.454 - 4TET C67 133 2.136 2.120 2.560 - 4TET O7 134 2.157 2.081 2.673 - 4TET C68 135 2.183 2.041 2.444 - 4TET C69 136 2.186 2.091 2.317 - 4TET C70 137 2.232 2.013 2.212 - 4TET C71 138 2.290 1.883 2.230 - 4TET C72 139 2.340 1.802 2.115 - 4TET C73 140 2.465 1.726 2.110 - 4TET C74 141 2.503 1.659 1.993 - 4TET C75 142 2.429 1.665 1.872 - 4TET O8 143 2.444 1.580 1.766 - 4TET C76 144 2.579 1.574 1.718 - 4TET C77 145 2.311 1.740 1.871 - 4TET C78 146 2.272 1.805 1.992 - 4TET C79 147 2.563 1.712 2.224 - 4TET C80 148 2.616 1.585 2.255 - 4TET C81 149 2.725 1.579 2.346 - 4TET C82 150 2.780 1.701 2.402 - 4TET C83 151 2.717 1.827 2.377 - 4TET C84 152 2.605 1.828 2.290 - 4TET C85 153 2.776 1.952 2.443 - 4TET N4 154 2.671 2.040 2.490 - 4TET C86 155 2.857 2.033 2.344 - 4TET C87 156 2.293 1.838 2.364 - 4TET C88 157 2.240 1.914 2.467 - 4TET H58 158 2.137 2.184 2.290 - 4TET H59 159 2.222 2.053 2.112 - 4TET H60 160 2.590 1.596 1.991 - 4TET H61 161 2.624 1.673 1.735 - 4TET H62 162 2.579 1.554 1.611 - 4TET H63 163 2.637 1.493 1.765 - 4TET H64 164 2.244 1.755 1.787 - 4TET H65 165 2.182 1.864 1.984 - 4TET H66 166 2.586 1.491 2.209 - 4TET H67 167 2.773 1.484 2.363 - 4TET H68 168 2.859 1.688 2.474 - 4TET H69 169 2.550 1.920 2.270 - 4TET H70 170 2.843 1.919 2.523 - 4TET H71 171 2.617 2.095 2.424 - 4TET H72 172 2.889 2.125 2.391 - 4TET H73 173 2.797 2.064 2.257 - 4TET H74 174 2.948 1.977 2.320 - 4TET H75 175 2.330 1.737 2.381 - 4TET H76 176 2.249 1.871 2.567 - 5CAP C89 177 1.094 2.418 1.428 - 5CAP O9 178 1.164 2.308 1.495 - 5CAP H77 179 1.168 2.481 1.376 - 5CAP H78 180 1.042 2.475 1.506 - 5CAP H79 181 1.025 2.375 1.355 - 6CAP C90 182 2.640 2.259 2.844 - 6CAP C91 183 2.516 2.217 2.764 - 6CAP C92 184 2.429 2.347 2.746 - 6CAP C93 185 2.438 2.119 2.851 - 6CAP O10 186 2.549 2.169 2.635 - 6CAP C94 187 2.626 2.058 2.616 - 6CAP O11 188 2.667 1.979 2.702 - 6CAP H80 189 2.606 2.285 2.944 - 6CAP H81 190 2.686 2.352 2.809 - 6CAP H82 191 2.721 2.185 2.850 - 6CAP H83 192 2.401 2.378 2.847 - 6CAP H84 193 2.343 2.327 2.683 - 6CAP H85 194 2.481 2.432 2.701 - 6CAP H86 195 2.384 2.046 2.792 - 6CAP H87 196 2.506 2.063 2.915 - 6CAP H88 197 2.362 2.169 2.913 - 4.37363 4.37363 4.37363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208000.0 - 197 - 1TET C1 1 1.651 2.230 1.496 - 1TET O1 2 1.731 2.322 1.497 - 1TET C2 3 1.538 2.231 1.595 - 1TET C3 4 1.455 2.120 1.611 - 1TET C4 5 1.363 2.117 1.713 - 1TET C5 6 1.344 2.227 1.799 - 1TET C6 7 1.242 2.218 1.900 - 1TET C7 8 1.262 2.267 2.031 - 1TET C8 9 1.153 2.258 2.122 - 1TET C9 10 1.021 2.222 2.080 - 1TET O2 11 0.914 2.210 2.167 - 1TET C10 12 0.916 2.269 2.295 - 1TET C11 13 0.999 2.186 1.952 - 1TET C12 14 1.109 2.183 1.860 - 1TET C13 15 1.401 2.295 2.085 - 1TET C14 16 1.424 2.409 2.163 - 1TET C15 17 1.539 2.418 2.237 - 1TET C16 18 1.635 2.321 2.229 - 1TET C17 19 1.622 2.205 2.150 - 1TET C18 20 1.502 2.194 2.071 - 1TET C19 21 1.724 2.099 2.161 - 1TET N1 22 1.810 2.116 2.050 - 1TET C20 23 1.671 1.954 2.163 - 1TET C21 24 1.418 2.343 1.777 - 1TET C22 25 1.518 2.343 1.682 - 1TET H1 26 1.474 2.029 1.553 - 1TET H2 27 1.298 2.033 1.737 - 1TET H3 28 1.169 2.278 2.226 - 1TET H4 29 0.970 2.210 2.369 - 1TET H5 30 0.815 2.270 2.337 - 1TET H6 31 0.955 2.372 2.302 - 1TET H7 32 0.899 2.157 1.923 - 1TET H8 33 1.096 2.160 1.754 - 1TET H9 34 1.341 2.478 2.173 - 1TET H10 35 1.553 2.493 2.314 - 1TET H11 36 1.720 2.338 2.294 - 1TET H12 37 1.486 2.102 2.014 - 1TET H13 38 1.778 2.114 2.255 - 1TET H14 39 1.770 2.117 1.956 - 1TET H15 40 1.746 1.876 2.156 - 1TET H16 41 1.610 1.933 2.075 - 1TET H17 42 1.610 1.934 2.251 - 1TET H18 43 1.396 2.429 1.839 - 1TET H19 44 1.570 2.437 1.675 - 2TET C23 45 1.942 2.078 2.049 - 2TET O3 46 1.994 2.022 2.146 - 2TET C24 47 2.013 2.104 1.928 - 2TET C25 48 1.996 2.222 1.854 - 2TET C26 49 2.061 2.244 1.729 - 2TET C27 50 2.140 2.139 1.679 - 2TET C28 51 2.199 2.143 1.544 - 2TET C29 52 2.333 2.100 1.519 - 2TET C30 53 2.381 2.108 1.387 - 2TET C31 54 2.298 2.144 1.280 - 2TET O4 55 2.354 2.148 1.155 - 2TET C32 56 2.292 2.233 1.054 - 2TET C33 57 2.163 2.172 1.302 - 2TET C34 58 2.110 2.178 1.436 - 2TET C35 59 2.424 2.060 1.630 - 2TET C36 60 2.506 1.949 1.615 - 2TET C37 61 2.585 1.905 1.720 - 2TET C38 62 2.599 1.987 1.837 - 2TET C39 63 2.534 2.108 1.843 - 2TET C40 64 2.442 2.139 1.747 - 2TET C41 65 2.562 2.197 1.957 - 2TET N2 66 2.439 2.228 2.023 - 2TET C42 67 2.625 2.320 1.901 - 2TET C43 68 2.156 2.024 1.757 - 2TET C44 69 2.090 2.007 1.872 - 2TET H20 70 1.937 2.302 1.895 - 2TET H21 71 2.054 2.334 1.669 - 2TET H22 72 2.485 2.089 1.363 - 2TET H23 73 2.263 2.332 1.088 - 2TET H24 74 2.196 2.194 1.021 - 2TET H25 75 2.367 2.228 0.975 - 2TET H26 76 2.091 2.184 1.222 - 2TET H27 77 2.006 2.193 1.461 - 2TET H28 78 2.489 1.882 1.532 - 2TET H29 79 2.645 1.815 1.714 - 2TET H30 80 2.671 1.956 1.912 - 2TET H31 81 2.383 2.230 1.750 - 2TET H32 82 2.637 2.155 2.024 - 2TET H33 83 2.372 2.277 1.964 - 2TET H34 84 2.671 2.378 1.983 - 2TET H35 85 2.557 2.386 1.847 - 2TET H36 86 2.707 2.301 1.830 - 2TET H37 87 2.215 1.940 1.725 - 2TET H38 88 2.097 1.912 1.924 - 3TET C45 89 2.421 2.253 2.159 - 3TET O5 90 2.513 2.228 2.234 - 3TET C46 91 2.304 2.325 2.208 - 3TET C47 92 2.190 2.335 2.121 - 3TET C48 93 2.076 2.403 2.162 - 3TET C49 94 2.071 2.452 2.291 - 3TET C50 95 1.949 2.530 2.340 - 3TET C51 96 1.884 2.518 2.470 - 3TET C52 97 1.776 2.599 2.508 - 3TET C53 98 1.719 2.687 2.418 - 3TET O6 99 1.612 2.766 2.465 - 3TET C54 100 1.519 2.820 2.365 - 3TET C55 101 1.771 2.697 2.284 - 3TET C56 102 1.886 2.618 2.248 - 3TET C57 103 1.940 2.426 2.577 - 3TET C58 104 1.944 2.470 2.711 - 3TET C59 105 1.963 2.381 2.816 - 3TET C60 106 1.977 2.248 2.790 - 3TET C61 107 1.975 2.196 2.658 - 3TET C62 108 1.955 2.287 2.550 - 3TET C63 109 1.999 2.047 2.633 - 3TET N3 110 2.114 2.024 2.541 - 3TET C64 111 1.869 1.975 2.572 - 3TET C65 112 2.185 2.443 2.376 - 3TET C66 113 2.306 2.384 2.338 - 3TET H39 114 2.198 2.284 2.026 - 3TET H40 115 2.006 2.419 2.081 - 3TET H41 116 1.731 2.600 2.608 - 3TET H42 117 1.441 2.878 2.415 - 3TET H43 118 1.479 2.737 2.305 - 3TET H44 119 1.569 2.891 2.300 - 3TET H45 120 1.743 2.774 2.214 - 3TET H46 121 1.913 2.639 2.145 - 3TET H47 122 1.932 2.572 2.747 - 3TET H48 123 1.952 2.421 2.915 - 3TET H49 124 1.996 2.185 2.876 - 3TET H50 125 1.948 2.255 2.447 - 3TET H51 126 2.026 2.014 2.733 - 3TET H52 127 2.101 2.023 2.440 - 3TET H53 128 1.781 2.013 2.624 - 3TET H54 129 1.881 1.867 2.582 - 3TET H55 130 1.856 2.005 2.467 - 3TET H56 131 2.180 2.490 2.472 - 3TET H57 132 2.384 2.368 2.412 - 4TET C67 133 2.238 1.974 2.574 - 4TET O7 134 2.258 1.964 2.696 - 4TET C68 135 2.330 1.928 2.472 - 4TET C69 136 2.308 1.970 2.338 - 4TET C70 137 2.395 1.926 2.239 - 4TET C71 138 2.501 1.834 2.271 - 4TET C72 139 2.571 1.782 2.162 - 4TET C73 140 2.712 1.785 2.150 - 4TET C74 141 2.780 1.719 2.046 - 4TET C75 142 2.704 1.659 1.945 - 4TET O8 143 2.773 1.604 1.841 - 4TET C76 144 2.713 1.498 1.771 - 4TET C77 145 2.561 1.660 1.951 - 4TET C78 146 2.497 1.714 2.065 - 4TET C79 147 2.806 1.843 2.244 - 4TET C80 148 2.925 1.786 2.282 - 4TET C81 149 3.017 1.839 2.372 - 4TET C82 150 2.993 1.970 2.425 - 4TET C83 151 2.875 2.037 2.389 - 4TET C84 152 2.786 1.977 2.298 - 4TET C85 153 2.837 2.171 2.443 - 4TET N4 154 2.694 2.186 2.477 - 4TET C86 155 2.874 2.288 2.349 - 4TET C87 156 2.528 1.807 2.402 - 4TET C88 157 2.443 1.851 2.501 - 4TET H58 158 2.225 2.029 2.301 - 4TET H59 159 2.384 1.956 2.135 - 4TET H60 160 2.888 1.719 2.044 - 4TET H61 161 2.677 1.408 1.820 - 4TET H62 162 2.790 1.460 1.702 - 4TET H63 163 2.631 1.536 1.710 - 4TET H64 164 2.493 1.611 1.881 - 4TET H65 165 2.387 1.709 2.069 - 4TET H66 166 2.942 1.688 2.240 - 4TET H67 167 3.099 1.778 2.412 - 4TET H68 168 3.068 2.008 2.493 - 4TET H69 169 2.697 2.031 2.271 - 4TET H70 170 2.905 2.181 2.528 - 4TET H71 171 2.628 2.222 2.407 - 4TET H72 172 2.841 2.276 2.245 - 4TET H73 173 2.983 2.291 2.354 - 4TET H74 174 2.829 2.380 2.390 - 4TET H75 175 2.618 1.757 2.433 - 4TET H76 176 2.468 1.831 2.604 - 5CAP C89 177 1.746 2.132 1.305 - 5CAP O9 178 1.651 2.130 1.410 - 5CAP H77 179 1.790 2.032 1.296 - 5CAP H78 180 1.829 2.203 1.309 - 5CAP H79 181 1.694 2.152 1.211 - 6CAP C90 182 2.559 2.437 2.806 - 6CAP C91 183 2.478 2.328 2.746 - 6CAP C92 184 2.346 2.391 2.704 - 6CAP C93 185 2.447 2.216 2.842 - 6CAP O10 186 2.522 2.273 2.617 - 6CAP C94 187 2.647 2.210 2.606 - 6CAP O11 188 2.719 2.177 2.696 - 6CAP H80 189 2.662 2.404 2.827 - 6CAP H81 190 2.516 2.472 2.900 - 6CAP H82 191 2.572 2.517 2.732 - 6CAP H83 192 2.283 2.329 2.639 - 6CAP H84 193 2.363 2.485 2.649 - 6CAP H85 194 2.286 2.399 2.794 - 6CAP H86 195 2.399 2.134 2.787 - 6CAP H87 196 2.539 2.178 2.887 - 6CAP H88 197 2.372 2.246 2.917 - 4.34931 4.34931 4.34931 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218000.0 - 197 - 1TET C1 1 1.993 2.490 1.882 - 1TET O1 2 2.071 2.409 1.832 - 1TET C2 3 1.849 2.471 1.871 - 1TET C3 4 1.791 2.384 1.771 - 1TET C4 5 1.651 2.364 1.758 - 1TET C5 6 1.569 2.437 1.843 - 1TET C6 7 1.422 2.416 1.841 - 1TET C7 8 1.342 2.385 1.956 - 1TET C8 9 1.202 2.384 1.942 - 1TET C9 10 1.136 2.402 1.817 - 1TET O2 11 1.000 2.376 1.793 - 1TET C10 12 0.922 2.311 1.892 - 1TET C11 13 1.220 2.426 1.707 - 1TET C12 14 1.354 2.437 1.717 - 1TET C13 15 1.401 2.347 2.087 - 1TET C14 16 1.360 2.400 2.209 - 1TET C15 17 1.440 2.384 2.322 - 1TET C16 18 1.545 2.297 2.322 - 1TET C17 19 1.576 2.225 2.205 - 1TET C18 20 1.499 2.248 2.093 - 1TET C19 21 1.675 2.103 2.224 - 1TET N1 22 1.754 2.089 2.104 - 1TET C20 23 1.610 1.971 2.245 - 1TET C21 24 1.623 2.512 1.947 - 1TET C22 25 1.761 2.531 1.961 - 1TET H1 26 1.857 2.334 1.703 - 1TET H2 27 1.605 2.302 1.683 - 1TET H3 28 1.142 2.361 2.029 - 1TET H4 29 0.827 2.280 1.845 - 1TET H5 30 0.898 2.368 1.981 - 1TET H6 31 0.974 2.222 1.928 - 1TET H7 32 1.186 2.430 1.603 - 1TET H8 33 1.410 2.446 1.625 - 1TET H9 34 1.281 2.473 2.223 - 1TET H10 35 1.417 2.442 2.412 - 1TET H11 36 1.608 2.285 2.409 - 1TET H12 37 1.510 2.192 2.000 - 1TET H13 38 1.741 2.128 2.308 - 1TET H14 39 1.734 2.156 2.030 - 1TET H15 40 1.531 1.981 2.319 - 1TET H16 41 1.688 1.899 2.268 - 1TET H17 42 1.564 1.939 2.150 - 1TET H18 43 1.554 2.565 2.010 - 1TET H19 44 1.799 2.590 2.043 - 2TET C23 45 1.871 2.020 2.099 - 2TET O3 46 1.915 1.955 2.196 - 2TET C24 47 1.935 2.009 1.966 - 2TET C25 48 1.880 2.067 1.850 - 2TET C26 49 1.945 2.046 1.723 - 2TET C27 50 2.058 1.972 1.709 - 2TET C28 51 2.108 1.940 1.570 - 2TET C29 52 2.248 1.934 1.543 - 2TET C30 53 2.287 1.892 1.414 - 2TET C31 54 2.195 1.854 1.310 - 2TET O4 55 2.256 1.812 1.192 - 2TET C32 56 2.170 1.739 1.100 - 2TET C33 57 2.059 1.868 1.339 - 2TET C34 58 2.016 1.905 1.473 - 2TET C35 59 2.348 1.984 1.634 - 2TET C36 60 2.467 1.914 1.650 - 2TET C37 61 2.564 1.954 1.751 - 2TET C38 62 2.538 2.064 1.833 - 2TET C39 63 2.431 2.147 1.803 - 2TET C40 64 2.340 2.108 1.702 - 2TET C41 65 2.407 2.276 1.888 - 2TET N2 66 2.293 2.243 1.973 - 2TET C42 67 2.383 2.395 1.794 - 2TET C43 68 2.115 1.920 1.830 - 2TET C44 69 2.056 1.940 1.958 - 2TET H20 70 1.790 2.129 1.850 - 2TET H21 71 1.902 2.087 1.632 - 2TET H22 72 2.390 1.885 1.379 - 2TET H23 73 2.116 1.653 1.139 - 2TET H24 74 2.224 1.695 1.016 - 2TET H25 75 2.098 1.814 1.064 - 2TET H26 76 1.988 1.832 1.265 - 2TET H27 77 1.911 1.903 1.500 - 2TET H28 78 2.490 1.826 1.591 - 2TET H29 79 2.661 1.906 1.754 - 2TET H30 80 2.601 2.087 1.917 - 2TET H31 81 2.251 2.165 1.677 - 2TET H32 82 2.501 2.295 1.938 - 2TET H33 83 2.202 2.260 1.931 - 2TET H34 84 2.368 2.480 1.861 - 2TET H35 85 2.299 2.375 1.727 - 2TET H36 86 2.478 2.401 1.738 - 2TET H37 87 2.201 1.855 1.816 - 2TET H38 88 2.098 1.894 2.047 - 3TET C45 89 2.304 2.235 2.114 - 3TET O5 90 2.414 2.205 2.157 - 3TET C46 91 2.182 2.279 2.201 - 3TET C47 92 2.057 2.295 2.141 - 3TET C48 93 1.952 2.350 2.214 - 3TET C49 94 1.974 2.386 2.350 - 3TET C50 95 1.859 2.449 2.419 - 3TET C51 96 1.820 2.404 2.548 - 3TET C52 97 1.711 2.470 2.614 - 3TET C53 98 1.650 2.582 2.557 - 3TET O6 99 1.549 2.634 2.635 - 3TET C54 100 1.490 2.755 2.599 - 3TET C55 101 1.695 2.631 2.435 - 3TET C56 102 1.793 2.561 2.366 - 3TET C57 103 1.886 2.290 2.625 - 3TET C58 104 1.927 2.321 2.759 - 3TET C59 105 1.999 2.230 2.834 - 3TET C60 106 2.022 2.099 2.781 - 3TET C61 107 1.978 2.065 2.654 - 3TET C62 108 1.910 2.159 2.576 - 3TET C63 109 2.008 1.925 2.597 - 3TET N3 110 2.110 1.941 2.486 - 3TET C64 111 1.886 1.844 2.543 - 3TET C65 112 2.097 2.352 2.408 - 3TET C66 113 2.206 2.304 2.339 - 3TET H39 114 2.039 2.266 2.038 - 3TET H40 115 1.853 2.371 2.175 - 3TET H41 116 1.680 2.432 2.711 - 3TET H42 117 1.413 2.785 2.670 - 3TET H43 118 1.437 2.751 2.503 - 3TET H44 119 1.570 2.830 2.596 - 3TET H45 120 1.637 2.710 2.387 - 3TET H46 121 1.827 2.599 2.270 - 3TET H47 122 1.919 2.423 2.796 - 3TET H48 123 2.035 2.248 2.935 - 3TET H49 124 2.085 2.032 2.838 - 3TET H50 125 1.885 2.121 2.478 - 3TET H51 126 2.057 1.869 2.677 - 3TET H52 127 2.079 1.951 2.389 - 3TET H53 128 1.920 1.744 2.511 - 3TET H54 129 1.841 1.883 2.452 - 3TET H55 130 1.811 1.832 2.621 - 3TET H56 131 2.110 2.374 2.513 - 3TET H57 132 2.305 2.288 2.382 - 4TET C67 133 2.248 1.939 2.506 - 4TET O7 134 2.290 1.935 2.621 - 4TET C68 135 2.336 1.907 2.395 - 4TET C69 136 2.305 1.935 2.260 - 4TET C70 137 2.391 1.889 2.155 - 4TET C71 138 2.509 1.815 2.183 - 4TET C72 139 2.602 1.774 2.072 - 4TET C73 140 2.736 1.815 2.066 - 4TET C74 141 2.824 1.764 1.968 - 4TET C75 142 2.769 1.682 1.870 - 4TET O8 143 2.836 1.622 1.767 - 4TET C76 144 2.978 1.618 1.767 - 4TET C77 145 2.633 1.639 1.872 - 4TET C78 146 2.547 1.683 1.970 - 4TET C79 147 2.803 1.896 2.165 - 4TET C80 148 2.920 1.858 2.231 - 4TET C81 149 2.988 1.943 2.318 - 4TET C82 150 2.945 2.079 2.326 - 4TET C83 151 2.829 2.120 2.258 - 4TET C84 152 2.760 2.024 2.177 - 4TET C85 153 2.785 2.264 2.283 - 4TET N4 154 2.673 2.236 2.374 - 4TET C86 155 2.737 2.342 2.164 - 4TET C87 156 2.534 1.778 2.315 - 4TET C88 157 2.451 1.826 2.419 - 4TET H58 158 2.219 1.999 2.243 - 4TET H59 159 2.365 1.918 2.054 - 4TET H60 160 2.930 1.786 1.957 - 4TET H61 161 3.024 1.555 1.689 - 4TET H62 162 3.021 1.587 1.862 - 4TET H63 163 3.022 1.717 1.750 - 4TET H64 164 2.593 1.572 1.796 - 4TET H65 165 2.444 1.649 1.980 - 4TET H66 166 2.958 1.756 2.215 - 4TET H67 167 3.080 1.921 2.371 - 4TET H68 168 2.999 2.158 2.376 - 4TET H69 169 2.670 2.064 2.129 - 4TET H70 170 2.865 2.321 2.332 - 4TET H71 171 2.597 2.178 2.343 - 4TET H72 172 2.815 2.378 2.097 - 4TET H73 173 2.697 2.439 2.197 - 4TET H74 174 2.657 2.292 2.108 - 4TET H75 175 2.624 1.719 2.333 - 4TET H76 176 2.479 1.804 2.521 - 5CAP C89 177 2.164 2.620 1.981 - 5CAP O9 178 2.026 2.603 1.946 - 5CAP H77 179 2.216 2.541 2.034 - 5CAP H78 180 2.164 2.708 2.047 - 5CAP H79 181 2.222 2.655 1.896 - 6CAP C90 182 2.415 2.516 2.601 - 6CAP C91 183 2.464 2.377 2.638 - 6CAP C92 184 2.356 2.293 2.702 - 6CAP C93 185 2.570 2.397 2.741 - 6CAP O10 186 2.507 2.306 2.516 - 6CAP C94 187 2.622 2.339 2.448 - 6CAP O11 188 2.682 2.445 2.452 - 6CAP H80 189 2.498 2.569 2.554 - 6CAP H81 190 2.379 2.571 2.688 - 6CAP H82 191 2.342 2.505 2.522 - 6CAP H83 192 2.292 2.349 2.771 - 6CAP H84 193 2.394 2.200 2.748 - 6CAP H85 194 2.294 2.259 2.619 - 6CAP H86 195 2.621 2.303 2.765 - 6CAP H87 196 2.644 2.470 2.705 - 6CAP H88 197 2.530 2.415 2.840 - 4.36338 4.36338 4.36338 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220000.0 - 197 - 1TET C1 1 1.998 2.502 1.867 - 1TET O1 2 2.065 2.460 1.775 - 1TET C2 3 1.852 2.462 1.867 - 1TET C3 4 1.805 2.366 1.781 - 1TET C4 5 1.667 2.338 1.777 - 1TET C5 6 1.584 2.405 1.860 - 1TET C6 7 1.435 2.377 1.858 - 1TET C7 8 1.363 2.343 1.972 - 1TET C8 9 1.218 2.319 1.969 - 1TET C9 10 1.152 2.318 1.843 - 1TET O2 11 1.019 2.285 1.830 - 1TET C10 12 0.942 2.345 1.727 - 1TET C11 13 1.230 2.353 1.730 - 1TET C12 14 1.369 2.380 1.739 - 1TET C13 15 1.429 2.320 2.101 - 1TET C14 16 1.387 2.386 2.217 - 1TET C15 17 1.452 2.350 2.343 - 1TET C16 18 1.554 2.255 2.344 - 1TET C17 19 1.594 2.188 2.225 - 1TET C18 20 1.528 2.224 2.108 - 1TET C19 21 1.694 2.069 2.240 - 1TET N1 22 1.769 2.059 2.119 - 1TET C20 23 1.621 1.949 2.278 - 1TET C21 24 1.631 2.503 1.946 - 1TET C22 25 1.766 2.535 1.947 - 1TET H1 26 1.874 2.322 1.709 - 1TET H2 27 1.632 2.278 1.693 - 1TET H3 28 1.160 2.289 2.055 - 1TET H4 29 0.933 2.269 1.649 - 1TET H5 30 0.995 2.436 1.696 - 1TET H6 31 0.843 2.375 1.761 - 1TET H7 32 1.182 2.369 1.634 - 1TET H8 33 1.422 2.419 1.654 - 1TET H9 34 1.325 2.476 2.210 - 1TET H10 35 1.436 2.403 2.437 - 1TET H11 36 1.596 2.238 2.443 - 1TET H12 37 1.547 2.181 2.010 - 1TET H13 38 1.758 2.097 2.325 - 1TET H14 39 1.725 2.076 2.028 - 1TET H15 40 1.549 1.966 2.357 - 1TET H16 41 1.680 1.869 2.326 - 1TET H17 42 1.570 1.906 2.191 - 1TET H18 43 1.556 2.556 2.004 - 1TET H19 44 1.810 2.598 2.024 - 2TET C23 45 1.888 1.994 2.108 - 2TET O3 46 1.938 1.934 2.203 - 2TET C24 47 1.945 1.980 1.975 - 2TET C25 48 1.885 2.041 1.864 - 2TET C26 49 1.942 2.025 1.740 - 2TET C27 50 2.060 1.960 1.721 - 2TET C28 51 2.114 1.935 1.590 - 2TET C29 52 2.251 1.937 1.555 - 2TET C30 53 2.286 1.891 1.427 - 2TET C31 54 2.187 1.849 1.333 - 2TET O4 55 2.236 1.807 1.209 - 2TET C32 56 2.145 1.726 1.130 - 2TET C33 57 2.054 1.859 1.371 - 2TET C34 58 2.020 1.887 1.496 - 2TET C35 59 2.358 1.988 1.643 - 2TET C36 60 2.482 1.919 1.654 - 2TET C37 61 2.579 1.966 1.734 - 2TET C38 62 2.559 2.079 1.817 - 2TET C39 63 2.438 2.150 1.806 - 2TET C40 64 2.339 2.101 1.726 - 2TET C41 65 2.430 2.285 1.878 - 2TET N2 66 2.316 2.302 1.970 - 2TET C42 67 2.438 2.394 1.775 - 2TET C43 68 2.131 1.903 1.832 - 2TET C44 69 2.070 1.911 1.961 - 2TET H20 70 1.787 2.087 1.858 - 2TET H21 71 1.893 2.078 1.660 - 2TET H22 72 2.387 1.893 1.388 - 2TET H23 73 2.075 1.789 1.074 - 2TET H24 74 2.086 1.656 1.190 - 2TET H25 75 2.211 1.663 1.070 - 2TET H26 76 1.977 1.841 1.296 - 2TET H27 77 1.916 1.875 1.524 - 2TET H28 78 2.508 1.834 1.591 - 2TET H29 79 2.675 1.917 1.735 - 2TET H30 80 2.640 2.124 1.871 - 2TET H31 81 2.254 2.168 1.717 - 2TET H32 82 2.521 2.292 1.936 - 2TET H33 83 2.230 2.339 1.929 - 2TET H34 84 2.354 2.380 1.706 - 2TET H35 85 2.534 2.383 1.723 - 2TET H36 86 2.440 2.490 1.826 - 2TET H37 87 2.220 1.844 1.817 - 2TET H38 88 2.128 1.862 2.039 - 3TET C45 89 2.316 2.287 2.103 - 3TET O5 90 2.421 2.268 2.161 - 3TET C46 91 2.192 2.309 2.182 - 3TET C47 92 2.061 2.300 2.116 - 3TET C48 93 1.950 2.343 2.186 - 3TET C49 94 1.958 2.392 2.318 - 3TET C50 95 1.837 2.449 2.390 - 3TET C51 96 1.808 2.432 2.522 - 3TET C52 97 1.705 2.506 2.585 - 3TET C53 98 1.622 2.589 2.514 - 3TET O6 99 1.520 2.665 2.561 - 3TET C54 100 1.511 2.681 2.701 - 3TET C55 101 1.659 2.621 2.384 - 3TET C56 102 1.761 2.548 2.322 - 3TET C57 103 1.888 2.343 2.613 - 3TET C58 104 1.946 2.388 2.730 - 3TET C59 105 2.005 2.299 2.816 - 3TET C60 106 2.027 2.163 2.788 - 3TET C61 107 1.976 2.117 2.661 - 3TET C62 108 1.901 2.209 2.583 - 3TET C63 109 1.994 1.975 2.614 - 3TET N3 110 2.097 1.959 2.514 - 3TET C64 111 1.869 1.915 2.564 - 3TET C65 112 2.085 2.390 2.383 - 3TET C66 113 2.201 2.351 2.316 - 3TET H39 114 2.046 2.265 2.015 - 3TET H40 115 1.849 2.332 2.147 - 3TET H41 116 1.689 2.491 2.691 - 3TET H42 117 1.521 2.586 2.754 - 3TET H43 118 1.418 2.728 2.733 - 3TET H44 119 1.597 2.736 2.741 - 3TET H45 120 1.599 2.696 2.334 - 3TET H46 121 1.790 2.568 2.219 - 3TET H47 122 1.941 2.495 2.746 - 3TET H48 123 2.050 2.330 2.910 - 3TET H49 124 2.085 2.091 2.844 - 3TET H50 125 1.867 2.175 2.486 - 3TET H51 126 2.025 1.915 2.700 - 3TET H52 127 2.069 1.959 2.416 - 3TET H53 128 1.882 1.807 2.563 - 3TET H54 129 1.854 1.946 2.460 - 3TET H55 130 1.781 1.937 2.626 - 3TET H56 131 2.098 2.444 2.476 - 3TET H57 132 2.299 2.366 2.360 - 4TET C67 133 2.227 1.925 2.530 - 4TET O7 134 2.269 1.909 2.641 - 4TET C68 135 2.318 1.910 2.421 - 4TET C69 136 2.283 1.950 2.290 - 4TET C70 137 2.371 1.941 2.183 - 4TET C71 138 2.485 1.862 2.193 - 4TET C72 139 2.567 1.817 2.075 - 4TET C73 140 2.704 1.837 2.064 - 4TET C74 141 2.773 1.772 1.963 - 4TET C75 142 2.711 1.692 1.866 - 4TET O8 143 2.788 1.629 1.770 - 4TET C76 144 2.886 1.706 1.700 - 4TET C77 145 2.573 1.686 1.873 - 4TET C78 146 2.502 1.748 1.977 - 4TET C79 147 2.779 1.921 2.154 - 4TET C80 148 2.890 1.871 2.222 - 4TET C81 149 2.972 1.952 2.308 - 4TET C82 150 2.932 2.087 2.322 - 4TET C83 151 2.821 2.141 2.253 - 4TET C84 152 2.749 2.055 2.173 - 4TET C85 153 2.785 2.285 2.272 - 4TET N4 154 2.650 2.295 2.329 - 4TET C86 155 2.796 2.358 2.142 - 4TET C87 156 2.521 1.808 2.318 - 4TET C88 157 2.435 1.830 2.428 - 4TET H58 158 2.188 1.996 2.271 - 4TET H59 159 2.338 1.978 2.085 - 4TET H60 160 2.881 1.773 1.967 - 4TET H61 161 2.904 1.686 1.594 - 4TET H62 162 2.983 1.691 1.749 - 4TET H63 163 2.856 1.812 1.703 - 4TET H64 164 2.524 1.632 1.792 - 4TET H65 165 2.394 1.736 1.973 - 4TET H66 166 2.923 1.768 2.225 - 4TET H67 167 3.062 1.919 2.359 - 4TET H68 168 2.987 2.159 2.381 - 4TET H69 169 2.659 2.095 2.126 - 4TET H70 170 2.853 2.330 2.344 - 4TET H71 171 2.573 2.267 2.267 - 4TET H72 172 2.793 2.467 2.152 - 4TET H73 173 2.718 2.323 2.074 - 4TET H74 174 2.895 2.340 2.099 - 4TET H75 175 2.611 1.748 2.328 - 4TET H76 176 2.462 1.788 2.524 - 5CAP C89 177 2.174 2.638 1.968 - 5CAP O9 178 2.042 2.579 1.971 - 5CAP H77 179 2.182 2.690 2.063 - 5CAP H78 180 2.182 2.717 1.893 - 5CAP H79 181 2.248 2.558 1.948 - 6CAP C90 182 2.551 2.436 2.722 - 6CAP C91 183 2.475 2.321 2.646 - 6CAP C92 184 2.326 2.331 2.661 - 6CAP C93 185 2.504 2.187 2.725 - 6CAP O10 186 2.496 2.322 2.502 - 6CAP C94 187 2.622 2.286 2.464 - 6CAP O11 188 2.714 2.248 2.534 - 6CAP H80 189 2.660 2.422 2.716 - 6CAP H81 190 2.524 2.432 2.828 - 6CAP H82 191 2.531 2.534 2.678 - 6CAP H83 192 2.276 2.237 2.636 - 6CAP H84 193 2.283 2.410 2.599 - 6CAP H85 194 2.293 2.367 2.758 - 6CAP H86 195 2.485 2.098 2.665 - 6CAP H87 196 2.606 2.182 2.766 - 6CAP H88 197 2.439 2.190 2.812 - 4.36269 4.36269 4.36269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230000.0 - 197 - 1TET C1 1 1.689 2.057 1.583 - 1TET O1 2 1.745 2.154 1.532 - 1TET C2 3 1.567 2.077 1.666 - 1TET C3 4 1.483 1.975 1.712 - 1TET C4 5 1.366 2.006 1.784 - 1TET C5 6 1.335 2.140 1.815 - 1TET C6 7 1.218 2.175 1.905 - 1TET C7 8 1.223 2.262 2.015 - 1TET C8 9 1.108 2.298 2.090 - 1TET C9 10 0.983 2.237 2.057 - 1TET O2 11 0.878 2.260 2.141 - 1TET C10 12 0.750 2.284 2.072 - 1TET C11 13 0.975 2.159 1.942 - 1TET C12 14 1.090 2.123 1.871 - 1TET C13 15 1.354 2.309 2.077 - 1TET C14 16 1.375 2.442 2.119 - 1TET C15 17 1.496 2.487 2.173 - 1TET C16 18 1.598 2.396 2.197 - 1TET C17 19 1.583 2.263 2.161 - 1TET C18 20 1.463 2.220 2.094 - 1TET C19 21 1.697 2.159 2.187 - 1TET N1 22 1.776 2.141 2.068 - 1TET C20 23 1.644 2.018 2.215 - 1TET C21 24 1.419 2.244 1.774 - 1TET C22 25 1.536 2.209 1.700 - 1TET H1 26 1.513 1.873 1.691 - 1TET H2 27 1.297 1.928 1.815 - 1TET H3 28 1.111 2.374 2.168 - 1TET H4 29 0.685 2.319 2.152 - 1TET H5 30 0.700 2.194 2.032 - 1TET H6 31 0.754 2.356 1.990 - 1TET H7 32 0.886 2.101 1.920 - 1TET H8 33 1.082 2.065 1.779 - 1TET H9 34 1.298 2.516 2.103 - 1TET H10 35 1.501 2.591 2.202 - 1TET H11 36 1.691 2.423 2.245 - 1TET H12 37 1.452 2.118 2.063 - 1TET H13 38 1.761 2.193 2.268 - 1TET H14 39 1.725 2.131 1.980 - 1TET H15 40 1.727 1.957 2.253 - 1TET H16 41 1.612 1.970 2.123 - 1TET H17 42 1.565 2.024 2.291 - 1TET H18 43 1.410 2.348 1.802 - 1TET H19 44 1.599 2.293 1.672 - 2TET C23 45 1.917 2.124 2.067 - 2TET O3 46 1.972 2.110 2.175 - 2TET C24 47 1.997 2.133 1.945 - 2TET C25 48 1.980 2.238 1.852 - 2TET C26 49 2.047 2.240 1.726 - 2TET C27 50 2.141 2.140 1.696 - 2TET C28 51 2.213 2.153 1.567 - 2TET C29 52 2.351 2.142 1.552 - 2TET C30 53 2.399 2.162 1.419 - 2TET C31 54 2.323 2.171 1.302 - 2TET O4 55 2.379 2.178 1.174 - 2TET C32 56 2.304 2.125 1.072 - 2TET C33 57 2.190 2.182 1.329 - 2TET C34 58 2.133 2.172 1.454 - 2TET C35 59 2.446 2.118 1.660 - 2TET C36 60 2.538 2.008 1.639 - 2TET C37 61 2.640 1.985 1.726 - 2TET C38 62 2.658 2.068 1.841 - 2TET C39 63 2.565 2.171 1.869 - 2TET C40 64 2.458 2.196 1.778 - 2TET C41 65 2.573 2.231 2.006 - 2TET N2 66 2.439 2.267 2.057 - 2TET C42 67 2.672 2.344 1.994 - 2TET C43 68 2.162 2.037 1.786 - 2TET C44 69 2.091 2.034 1.911 - 2TET H20 70 1.915 2.323 1.872 - 2TET H21 71 2.037 2.326 1.660 - 2TET H22 72 2.505 2.164 1.395 - 2TET H23 73 2.366 2.105 0.984 - 2TET H24 74 2.222 2.190 1.039 - 2TET H25 75 2.268 2.031 1.112 - 2TET H26 76 2.126 2.205 1.244 - 2TET H27 77 2.026 2.184 1.465 - 2TET H28 78 2.537 1.947 1.551 - 2TET H29 79 2.713 1.908 1.704 - 2TET H30 80 2.748 2.036 1.894 - 2TET H31 81 2.397 2.286 1.788 - 2TET H32 82 2.610 2.157 2.077 - 2TET H33 83 2.374 2.308 1.989 - 2TET H34 84 2.636 2.406 1.913 - 2TET H35 85 2.769 2.306 1.963 - 2TET H36 86 2.679 2.388 2.095 - 2TET H37 87 2.231 1.956 1.765 - 2TET H38 88 2.098 1.941 1.967 - 3TET C45 89 2.407 2.284 2.188 - 3TET O5 90 2.499 2.254 2.266 - 3TET C46 91 2.288 2.362 2.230 - 3TET C47 92 2.175 2.388 2.142 - 3TET C48 93 2.065 2.463 2.193 - 3TET C49 94 2.063 2.515 2.327 - 3TET C50 95 1.944 2.592 2.369 - 3TET C51 96 1.876 2.567 2.487 - 3TET C52 97 1.761 2.644 2.518 - 3TET C53 98 1.718 2.742 2.428 - 3TET O6 99 1.607 2.823 2.435 - 3TET C54 100 1.527 2.809 2.549 - 3TET C55 101 1.799 2.771 2.316 - 3TET C56 102 1.906 2.693 2.287 - 3TET C57 103 1.912 2.456 2.586 - 3TET C58 104 1.918 2.487 2.721 - 3TET C59 105 1.965 2.392 2.811 - 3TET C60 106 1.992 2.263 2.763 - 3TET C61 107 1.979 2.228 2.630 - 3TET C62 108 1.937 2.324 2.541 - 3TET C63 109 2.013 2.085 2.594 - 3TET N3 110 2.138 2.089 2.517 - 3TET C64 111 1.902 2.025 2.521 - 3TET C65 112 2.175 2.496 2.404 - 3TET C66 113 2.286 2.415 2.354 - 3TET H39 114 2.172 2.358 2.038 - 3TET H40 115 1.971 2.461 2.139 - 3TET H41 116 1.718 2.634 2.618 - 3TET H42 117 1.590 2.812 2.640 - 3TET H43 118 1.471 2.715 2.548 - 3TET H44 119 1.458 2.894 2.558 - 3TET H45 120 1.764 2.858 2.261 - 3TET H46 121 1.966 2.719 2.201 - 3TET H47 122 1.900 2.585 2.764 - 3TET H48 123 1.987 2.415 2.914 - 3TET H49 124 2.022 2.189 2.836 - 3TET H50 125 1.920 2.305 2.436 - 3TET H51 126 2.025 2.028 2.687 - 3TET H52 127 2.139 2.147 2.433 - 3TET H53 128 1.895 2.072 2.421 - 3TET H54 129 1.811 2.043 2.578 - 3TET H55 130 1.921 1.919 2.503 - 3TET H56 131 2.188 2.528 2.507 - 3TET H57 132 2.373 2.405 2.419 - 4TET C67 133 2.234 1.991 2.524 - 4TET O7 134 2.226 1.916 2.622 - 4TET C68 135 2.329 1.956 2.414 - 4TET C69 136 2.312 2.001 2.285 - 4TET C70 137 2.385 1.951 2.178 - 4TET C71 138 2.489 1.862 2.203 - 4TET C72 139 2.571 1.802 2.091 - 4TET C73 140 2.710 1.774 2.098 - 4TET C74 141 2.779 1.709 1.998 - 4TET C75 142 2.709 1.673 1.882 - 4TET O8 143 2.786 1.611 1.787 - 4TET C76 144 2.728 1.579 1.658 - 4TET C77 145 2.573 1.700 1.870 - 4TET C78 146 2.506 1.766 1.969 - 4TET C79 147 2.797 1.829 2.210 - 4TET C80 148 2.884 1.741 2.274 - 4TET C81 149 2.976 1.792 2.378 - 4TET C82 150 2.957 1.925 2.421 - 4TET C83 151 2.863 2.006 2.358 - 4TET C84 152 2.786 1.963 2.254 - 4TET C85 153 2.848 2.150 2.404 - 4TET N4 154 2.713 2.184 2.440 - 4TET C86 155 2.885 2.263 2.300 - 4TET C87 156 2.502 1.809 2.332 - 4TET C88 157 2.431 1.862 2.441 - 4TET H58 158 2.233 2.074 2.271 - 4TET H59 159 2.355 1.983 2.078 - 4TET H60 160 2.886 1.690 1.988 - 4TET H61 161 2.638 1.519 1.669 - 4TET H62 162 2.799 1.518 1.601 - 4TET H63 163 2.712 1.676 1.608 - 4TET H64 164 2.513 1.682 1.781 - 4TET H65 165 2.403 1.795 1.951 - 4TET H66 166 2.891 1.637 2.244 - 4TET H67 167 3.048 1.727 2.425 - 4TET H68 168 3.024 1.958 2.500 - 4TET H69 169 2.724 2.035 2.200 - 4TET H70 170 2.919 2.161 2.487 - 4TET H71 171 2.646 2.211 2.369 - 4TET H72 172 2.991 2.247 2.278 - 4TET H73 173 2.861 2.363 2.336 - 4TET H74 174 2.833 2.246 2.205 - 4TET H75 175 2.575 1.729 2.340 - 4TET H76 176 2.462 1.838 2.541 - 5CAP C89 177 1.869 1.912 1.521 - 5CAP O9 178 1.734 1.925 1.563 - 5CAP H77 179 1.894 1.807 1.498 - 5CAP H78 180 1.929 1.950 1.603 - 5CAP H79 181 1.897 1.972 1.432 - 6CAP C90 182 2.551 2.354 2.832 - 6CAP C91 183 2.486 2.261 2.723 - 6CAP C92 184 2.346 2.321 2.686 - 6CAP C93 185 2.469 2.126 2.788 - 6CAP O10 186 2.552 2.257 2.590 - 6CAP C94 187 2.674 2.201 2.573 - 6CAP O11 188 2.749 2.166 2.666 - 6CAP H80 189 2.658 2.340 2.843 - 6CAP H81 190 2.507 2.346 2.932 - 6CAP H82 191 2.554 2.460 2.804 - 6CAP H83 192 2.349 2.427 2.656 - 6CAP H84 193 2.285 2.311 2.777 - 6CAP H85 194 2.300 2.266 2.604 - 6CAP H86 195 2.556 2.115 2.853 - 6CAP H87 196 2.378 2.117 2.848 - 6CAP H88 197 2.476 2.047 2.714 - 4.37109 4.37109 4.37109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248000.0 - 197 - 1TET C1 1 1.157 2.439 1.852 - 1TET O1 2 1.044 2.462 1.888 - 1TET C2 3 1.208 2.302 1.852 - 1TET C3 4 1.343 2.269 1.817 - 1TET C4 5 1.387 2.134 1.821 - 1TET C5 6 1.295 2.023 1.841 - 1TET C6 7 1.338 1.877 1.835 - 1TET C7 8 1.440 1.824 1.923 - 1TET C8 9 1.491 1.696 1.896 - 1TET C9 10 1.448 1.623 1.782 - 1TET O2 11 1.515 1.507 1.758 - 1TET C10 12 1.501 1.452 1.630 - 1TET C11 13 1.341 1.677 1.699 - 1TET C12 14 1.303 1.807 1.720 - 1TET C13 15 1.479 1.901 2.042 - 1TET C14 16 1.384 1.962 2.127 - 1TET C15 17 1.426 2.025 2.239 - 1TET C16 18 1.567 2.032 2.270 - 1TET C17 19 1.661 1.971 2.189 - 1TET C18 20 1.618 1.913 2.072 - 1TET C19 21 1.807 1.975 2.213 - 1TET N1 22 1.880 2.027 2.095 - 1TET C20 23 1.873 1.844 2.247 - 1TET C21 24 1.169 2.055 1.863 - 1TET C22 25 1.117 2.189 1.869 - 1TET H1 26 1.412 2.349 1.790 - 1TET H2 27 1.491 2.112 1.799 - 1TET H3 28 1.572 1.650 1.952 - 1TET H4 29 1.525 1.525 1.551 - 1TET H5 30 1.405 1.404 1.613 - 1TET H6 31 1.562 1.360 1.625 - 1TET H7 32 1.291 1.623 1.618 - 1TET H8 33 1.233 1.855 1.653 - 1TET H9 34 1.279 1.960 2.101 - 1TET H10 35 1.352 2.074 2.302 - 1TET H11 36 1.591 2.084 2.361 - 1TET H12 37 1.687 1.858 2.009 - 1TET H13 38 1.824 2.030 2.307 - 1TET H14 39 1.899 1.958 2.022 - 1TET H15 40 1.867 1.775 2.162 - 1TET H16 41 1.818 1.808 2.335 - 1TET H17 42 1.978 1.866 2.270 - 1TET H18 43 1.098 1.973 1.874 - 1TET H19 44 1.010 2.205 1.874 - 2TET C23 45 1.946 2.152 2.093 - 2TET O3 46 1.934 2.226 2.186 - 2TET C24 47 2.009 2.194 1.968 - 2TET C25 48 2.034 2.335 1.944 - 2TET C26 49 2.099 2.377 1.830 - 2TET C27 50 2.152 2.284 1.742 - 2TET C28 51 2.219 2.327 1.619 - 2TET C29 52 2.339 2.263 1.565 - 2TET C30 53 2.387 2.304 1.438 - 2TET C31 54 2.308 2.394 1.356 - 2TET O4 55 2.361 2.431 1.234 - 2TET C32 56 2.282 2.496 1.133 - 2TET C33 57 2.189 2.445 1.408 - 2TET C34 58 2.147 2.415 1.537 - 2TET C35 59 2.408 2.165 1.644 - 2TET C36 60 2.432 2.035 1.595 - 2TET C37 61 2.490 1.945 1.677 - 2TET C38 62 2.536 1.976 1.805 - 2TET C39 63 2.522 2.107 1.855 - 2TET C40 64 2.447 2.198 1.773 - 2TET C41 65 2.586 2.138 1.988 - 2TET N2 66 2.497 2.239 2.055 - 2TET C42 67 2.721 2.208 1.965 - 2TET C43 68 2.116 2.149 1.758 - 2TET C44 69 2.050 2.103 1.873 - 2TET H20 70 2.003 2.411 2.016 - 2TET H21 71 2.123 2.484 1.820 - 2TET H22 72 2.479 2.265 1.397 - 2TET H23 73 2.191 2.438 1.112 - 2TET H24 74 2.342 2.499 1.041 - 2TET H25 75 2.259 2.598 1.160 - 2TET H26 76 2.130 2.520 1.356 - 2TET H27 77 2.056 2.456 1.579 - 2TET H28 78 2.395 2.006 1.498 - 2TET H29 79 2.501 1.847 1.631 - 2TET H30 80 2.582 1.890 1.849 - 2TET H31 81 2.434 2.304 1.793 - 2TET H32 82 2.594 2.053 2.056 - 2TET H33 83 2.449 2.304 1.994 - 2TET H34 84 2.779 2.153 1.891 - 2TET H35 85 2.783 2.215 2.055 - 2TET H36 86 2.708 2.313 1.937 - 2TET H37 87 2.147 2.075 1.686 - 2TET H38 88 2.034 1.997 1.891 - 3TET C45 89 2.490 2.263 2.190 - 3TET O5 90 2.563 2.205 2.268 - 3TET C46 91 2.393 2.365 2.230 - 3TET C47 92 2.300 2.417 2.138 - 3TET C48 93 2.215 2.522 2.171 - 3TET C49 94 2.222 2.578 2.295 - 3TET C50 95 2.140 2.695 2.324 - 3TET C51 96 2.060 2.713 2.443 - 3TET C52 97 1.989 2.830 2.457 - 3TET C53 98 2.003 2.938 2.368 - 3TET O6 99 1.939 3.053 2.414 - 3TET C54 100 1.949 3.174 2.336 - 3TET C55 101 2.074 2.917 2.242 - 3TET C56 102 2.141 2.800 2.223 - 3TET C57 103 2.047 2.616 2.548 - 3TET C58 104 2.072 2.651 2.681 - 3TET C59 105 2.052 2.558 2.785 - 3TET C60 106 2.000 2.432 2.760 - 3TET C61 107 1.979 2.394 2.628 - 3TET C62 108 2.000 2.485 2.523 - 3TET C63 109 1.931 2.252 2.593 - 3TET N3 110 2.016 2.187 2.498 - 3TET C64 111 1.787 2.258 2.541 - 3TET C65 112 2.303 2.524 2.395 - 3TET C66 113 2.381 2.416 2.363 - 3TET H39 114 2.279 2.370 2.041 - 3TET H40 115 2.152 2.556 2.090 - 3TET H41 116 1.933 2.841 2.549 - 3TET H42 117 2.047 3.168 2.288 - 3TET H43 118 1.942 3.260 2.404 - 3TET H44 119 1.872 3.179 2.258 - 3TET H45 120 2.069 2.984 2.157 - 3TET H46 121 2.203 2.785 2.136 - 3TET H47 122 2.105 2.753 2.696 - 3TET H48 123 2.083 2.585 2.886 - 3TET H49 124 2.002 2.356 2.837 - 3TET H50 125 1.980 2.462 2.420 - 3TET H51 126 1.937 2.191 2.684 - 3TET H52 127 2.006 2.211 2.399 - 3TET H53 128 1.765 2.321 2.455 - 3TET H54 129 1.722 2.291 2.623 - 3TET H55 130 1.755 2.158 2.508 - 3TET H56 131 2.307 2.570 2.493 - 3TET H57 132 2.439 2.379 2.446 - 4TET C67 133 2.124 2.100 2.524 - 4TET O7 134 2.153 2.074 2.641 - 4TET C68 135 2.191 2.024 2.416 - 4TET C69 136 2.213 2.078 2.289 - 4TET C70 137 2.268 1.994 2.187 - 4TET C71 138 2.313 1.867 2.217 - 4TET C72 139 2.379 1.782 2.108 - 4TET C73 140 2.503 1.713 2.123 - 4TET C74 141 2.538 1.630 2.012 - 4TET C75 142 2.457 1.623 1.897 - 4TET O8 143 2.504 1.541 1.805 - 4TET C76 144 2.418 1.503 1.688 - 4TET C77 145 2.338 1.689 1.898 - 4TET C78 146 2.299 1.773 1.999 - 4TET C79 147 2.607 1.724 2.234 - 4TET C80 148 2.671 1.610 2.275 - 4TET C81 149 2.775 1.615 2.369 - 4TET C82 150 2.810 1.740 2.431 - 4TET C83 151 2.737 1.855 2.398 - 4TET C84 152 2.635 1.843 2.301 - 4TET C85 153 2.772 1.976 2.474 - 4TET N4 154 2.658 2.060 2.518 - 4TET C86 155 2.871 2.062 2.396 - 4TET C87 156 2.306 1.816 2.354 - 4TET C88 157 2.240 1.895 2.449 - 4TET H58 158 2.183 2.179 2.258 - 4TET H59 159 2.282 2.036 2.088 - 4TET H60 160 2.635 1.584 2.001 - 4TET H61 161 2.446 1.406 1.649 - 4TET H62 162 2.435 1.578 1.609 - 4TET H63 163 2.312 1.502 1.715 - 4TET H64 164 2.280 1.687 1.805 - 4TET H65 165 2.206 1.831 1.999 - 4TET H66 166 2.643 1.511 2.239 - 4TET H67 167 2.820 1.522 2.402 - 4TET H68 168 2.892 1.750 2.501 - 4TET H69 169 2.576 1.934 2.285 - 4TET H70 170 2.819 1.946 2.567 - 4TET H71 171 2.594 2.082 2.443 - 4TET H72 172 2.826 2.105 2.307 - 4TET H73 173 2.952 1.998 2.361 - 4TET H74 174 2.907 2.144 2.460 - 4TET H75 175 2.345 1.719 2.382 - 4TET H76 176 2.215 1.855 2.548 - 5CAP C89 177 1.219 2.669 1.864 - 5CAP O9 178 1.248 2.534 1.814 - 5CAP H77 179 1.313 2.723 1.879 - 5CAP H78 180 1.174 2.677 1.963 - 5CAP H79 181 1.156 2.729 1.797 - 6CAP C90 182 2.571 2.297 2.861 - 6CAP C91 183 2.528 2.337 2.714 - 6CAP C92 184 2.595 2.470 2.675 - 6CAP C93 185 2.375 2.354 2.716 - 6CAP O10 186 2.559 2.242 2.616 - 6CAP C94 187 2.661 2.156 2.618 - 6CAP O11 188 2.755 2.149 2.703 - 6CAP H80 189 2.679 2.304 2.865 - 6CAP H81 190 2.543 2.193 2.881 - 6CAP H82 191 2.529 2.366 2.935 - 6CAP H83 192 2.579 2.543 2.755 - 6CAP H84 193 2.547 2.504 2.582 - 6CAP H85 194 2.701 2.454 2.655 - 6CAP H86 195 2.363 2.451 2.767 - 6CAP H87 196 2.325 2.367 2.620 - 6CAP H88 197 2.320 2.277 2.772 - 4.36657 4.36657 4.36657 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254000.0 - 197 - 1TET C1 1 1.958 2.434 1.704 - 1TET O1 2 2.043 2.435 1.793 - 1TET C2 3 1.819 2.398 1.745 - 1TET C3 4 1.722 2.335 1.661 - 1TET C4 5 1.596 2.316 1.710 - 1TET C5 6 1.553 2.362 1.838 - 1TET C6 7 1.411 2.332 1.878 - 1TET C7 8 1.360 2.308 2.009 - 1TET C8 9 1.225 2.299 2.036 - 1TET C9 10 1.129 2.306 1.935 - 1TET O2 11 0.988 2.290 1.957 - 1TET C10 12 0.933 2.261 2.084 - 1TET C11 13 1.175 2.324 1.806 - 1TET C12 14 1.313 2.330 1.778 - 1TET C13 15 1.450 2.293 2.125 - 1TET C14 16 1.416 2.353 2.247 - 1TET C15 17 1.493 2.320 2.358 - 1TET C16 18 1.597 2.235 2.355 - 1TET C17 19 1.631 2.168 2.231 - 1TET C18 20 1.557 2.202 2.118 - 1TET C19 21 1.729 2.047 2.227 - 1TET N1 22 1.801 2.028 2.102 - 1TET C20 23 1.650 1.919 2.257 - 1TET C21 24 1.640 2.428 1.919 - 1TET C22 25 1.774 2.445 1.874 - 1TET H1 26 1.754 2.280 1.572 - 1TET H2 27 1.527 2.250 1.658 - 1TET H3 28 1.190 2.280 2.137 - 1TET H4 29 1.004 2.212 2.150 - 1TET H5 30 0.853 2.189 2.063 - 1TET H6 31 0.886 2.339 2.144 - 1TET H7 32 1.104 2.328 1.724 - 1TET H8 33 1.335 2.342 1.671 - 1TET H9 34 1.338 2.425 2.261 - 1TET H10 35 1.463 2.370 2.449 - 1TET H11 36 1.643 2.216 2.452 - 1TET H12 37 1.573 2.142 2.029 - 1TET H13 38 1.802 2.060 2.308 - 1TET H14 39 1.757 2.060 2.016 - 1TET H15 40 1.702 1.830 2.223 - 1TET H16 41 1.557 1.916 2.198 - 1TET H17 42 1.628 1.911 2.364 - 1TET H18 43 1.606 2.475 2.011 - 1TET H19 44 1.840 2.503 1.935 - 2TET C23 45 1.925 1.975 2.081 - 2TET O3 46 1.984 1.934 2.176 - 2TET C24 47 1.985 1.974 1.950 - 2TET C25 48 1.922 2.038 1.848 - 2TET C26 49 1.970 2.025 1.720 - 2TET C27 50 2.091 1.964 1.690 - 2TET C28 51 2.150 1.963 1.555 - 2TET C29 52 2.286 1.993 1.533 - 2TET C30 53 2.336 1.989 1.394 - 2TET C31 54 2.249 1.957 1.287 - 2TET O4 55 2.280 1.924 1.161 - 2TET C32 56 2.393 1.984 1.101 - 2TET C33 57 2.118 1.934 1.317 - 2TET C34 58 2.062 1.940 1.448 - 2TET C35 59 2.383 2.034 1.636 - 2TET C36 60 2.492 1.950 1.663 - 2TET C37 61 2.579 1.982 1.766 - 2TET C38 62 2.548 2.096 1.842 - 2TET C39 63 2.440 2.190 1.814 - 2TET C40 64 2.354 2.147 1.711 - 2TET C41 65 2.427 2.311 1.895 - 2TET N2 66 2.301 2.298 1.964 - 2TET C42 67 2.415 2.440 1.804 - 2TET C43 68 2.155 1.895 1.799 - 2TET C44 69 2.101 1.901 1.930 - 2TET H20 70 1.830 2.093 1.860 - 2TET H21 71 1.913 2.081 1.646 - 2TET H22 72 2.442 2.007 1.375 - 2TET H23 73 2.390 1.960 0.994 - 2TET H24 74 2.488 1.954 1.145 - 2TET H25 75 2.388 2.093 1.110 - 2TET H26 76 2.050 1.907 1.237 - 2TET H27 77 1.958 1.915 1.464 - 2TET H28 78 2.517 1.861 1.606 - 2TET H29 79 2.666 1.924 1.791 - 2TET H30 80 2.615 2.132 1.920 - 2TET H31 81 2.266 2.204 1.683 - 2TET H32 82 2.509 2.326 1.965 - 2TET H33 83 2.219 2.345 1.926 - 2TET H34 84 2.512 2.457 1.756 - 2TET H35 85 2.389 2.526 1.866 - 2TET H36 86 2.341 2.422 1.726 - 2TET H37 87 2.251 1.848 1.780 - 2TET H38 88 2.144 1.847 2.013 - 3TET C45 89 2.291 2.287 2.099 - 3TET O5 90 2.397 2.254 2.157 - 3TET C46 91 2.172 2.323 2.173 - 3TET C47 92 2.040 2.330 2.115 - 3TET C48 93 1.926 2.374 2.188 - 3TET C49 94 1.942 2.436 2.313 - 3TET C50 95 1.832 2.497 2.385 - 3TET C51 96 1.804 2.476 2.525 - 3TET C52 97 1.691 2.537 2.583 - 3TET C53 98 1.612 2.624 2.514 - 3TET O6 99 1.505 2.682 2.580 - 3TET C54 100 1.465 2.823 2.560 - 3TET C55 101 1.644 2.644 2.377 - 3TET C56 102 1.746 2.575 2.313 - 3TET C57 103 1.882 2.393 2.613 - 3TET C58 104 1.927 2.449 2.732 - 3TET C59 105 2.002 2.370 2.827 - 3TET C60 106 2.025 2.239 2.793 - 3TET C61 107 1.981 2.177 2.678 - 3TET C62 108 1.909 2.260 2.586 - 3TET C63 109 2.010 2.031 2.644 - 3TET N3 110 2.115 2.022 2.539 - 3TET C64 111 1.879 1.959 2.603 - 3TET C65 112 2.073 2.427 2.373 - 3TET C66 113 2.179 2.367 2.307 - 3TET H39 114 2.015 2.285 2.018 - 3TET H40 115 1.828 2.374 2.141 - 3TET H41 116 1.672 2.511 2.686 - 3TET H42 117 1.357 2.826 2.575 - 3TET H43 118 1.494 2.861 2.461 - 3TET H44 119 1.523 2.883 2.631 - 3TET H45 120 1.582 2.708 2.316 - 3TET H46 121 1.750 2.585 2.205 - 3TET H47 122 1.913 2.555 2.749 - 3TET H48 123 2.041 2.405 2.923 - 3TET H49 124 2.073 2.178 2.868 - 3TET H50 125 1.861 2.222 2.496 - 3TET H51 126 2.046 1.982 2.734 - 3TET H52 127 2.075 2.009 2.447 - 3TET H53 128 1.897 1.859 2.562 - 3TET H54 129 1.831 2.024 2.529 - 3TET H55 130 1.818 1.958 2.694 - 3TET H56 131 2.087 2.462 2.474 - 3TET H57 132 2.275 2.372 2.358 - 4TET C67 133 2.243 1.966 2.557 - 4TET O7 134 2.288 1.940 2.668 - 4TET C68 135 2.311 1.920 2.434 - 4TET C69 136 2.284 1.987 2.312 - 4TET C70 137 2.357 1.942 2.199 - 4TET C71 138 2.460 1.848 2.207 - 4TET C72 139 2.531 1.793 2.094 - 4TET C73 140 2.675 1.799 2.079 - 4TET C74 141 2.736 1.731 1.974 - 4TET C75 142 2.660 1.660 1.884 - 4TET O8 143 2.720 1.576 1.791 - 4TET C76 144 2.777 1.459 1.855 - 4TET C77 145 2.519 1.649 1.905 - 4TET C78 146 2.455 1.719 2.005 - 4TET C79 147 2.762 1.878 2.170 - 4TET C80 148 2.877 1.823 2.221 - 4TET C81 149 2.963 1.894 2.301 - 4TET C82 150 2.946 2.030 2.328 - 4TET C83 151 2.830 2.090 2.278 - 4TET C84 152 2.743 2.010 2.198 - 4TET C85 153 2.804 2.240 2.301 - 4TET N4 154 2.673 2.270 2.356 - 4TET C86 155 2.823 2.309 2.169 - 4TET C87 156 2.485 1.792 2.330 - 4TET C88 157 2.410 1.826 2.443 - 4TET H58 158 2.216 2.070 2.308 - 4TET H59 159 2.348 2.005 2.111 - 4TET H60 160 2.843 1.740 1.959 - 4TET H61 161 2.839 1.486 1.941 - 4TET H62 162 2.837 1.401 1.785 - 4TET H63 163 2.692 1.403 1.897 - 4TET H64 164 2.463 1.594 1.829 - 4TET H65 165 2.350 1.705 2.023 - 4TET H66 166 2.891 1.716 2.214 - 4TET H67 167 3.058 1.860 2.343 - 4TET H68 168 3.014 2.080 2.397 - 4TET H69 169 2.654 2.062 2.164 - 4TET H70 170 2.879 2.278 2.371 - 4TET H71 171 2.591 2.230 2.309 - 4TET H72 172 2.735 2.302 2.104 - 4TET H73 173 2.909 2.281 2.107 - 4TET H74 174 2.844 2.415 2.187 - 4TET H75 175 2.558 1.712 2.335 - 4TET H76 176 2.423 1.777 2.539 - 5CAP C89 177 2.103 2.527 1.548 - 5CAP O9 178 1.970 2.469 1.580 - 5CAP H77 179 2.101 2.558 1.443 - 5CAP H78 180 2.188 2.461 1.566 - 5CAP H79 181 2.107 2.621 1.604 - 6CAP C90 182 2.333 2.332 2.658 - 6CAP C91 183 2.481 2.313 2.654 - 6CAP C92 184 2.518 2.198 2.753 - 6CAP C93 185 2.538 2.440 2.700 - 6CAP O10 186 2.521 2.289 2.520 - 6CAP C94 187 2.652 2.263 2.487 - 6CAP O11 188 2.747 2.257 2.564 - 6CAP H80 189 2.309 2.349 2.763 - 6CAP H81 190 2.282 2.240 2.628 - 6CAP H82 191 2.311 2.415 2.590 - 6CAP H83 192 2.480 2.225 2.852 - 6CAP H84 193 2.626 2.188 2.767 - 6CAP H85 194 2.475 2.104 2.721 - 6CAP H86 195 2.647 2.428 2.697 - 6CAP H87 196 2.505 2.527 2.643 - 6CAP H88 197 2.503 2.475 2.798 - 4.35866 4.35866 4.35866 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258000.0 - 197 - 1TET C1 1 1.200 2.131 1.560 - 1TET O1 2 1.287 2.185 1.493 - 1TET C2 3 1.210 2.147 1.708 - 1TET C3 4 1.094 2.132 1.793 - 1TET C4 5 1.108 2.130 1.933 - 1TET C5 6 1.235 2.144 1.994 - 1TET C6 7 1.256 2.141 2.144 - 1TET C7 8 1.367 2.087 2.201 - 1TET C8 9 1.386 2.095 2.341 - 1TET C9 10 1.295 2.155 2.426 - 1TET O2 11 1.323 2.159 2.559 - 1TET C10 12 1.213 2.120 2.640 - 1TET C11 13 1.177 2.208 2.367 - 1TET C12 14 1.161 2.200 2.223 - 1TET C13 15 1.468 2.001 2.130 - 1TET C14 16 1.422 1.891 2.049 - 1TET C15 17 1.519 1.809 1.981 - 1TET C16 18 1.650 1.827 2.000 - 1TET C17 19 1.698 1.930 2.082 - 1TET C18 20 1.610 2.019 2.144 - 1TET C19 21 1.844 1.944 2.108 - 1TET N1 22 1.919 1.988 1.988 - 1TET C20 23 1.922 1.818 2.141 - 1TET C21 24 1.345 2.166 1.912 - 1TET C22 25 1.337 2.160 1.774 - 1TET H1 26 0.994 2.115 1.753 - 1TET H2 27 1.017 2.107 1.987 - 1TET H3 28 1.470 2.045 2.386 - 1TET H4 29 1.156 2.037 2.600 - 1TET H5 30 1.152 2.210 2.658 - 1TET H6 31 1.251 2.082 2.735 - 1TET H7 32 1.108 2.258 2.434 - 1TET H8 33 1.072 2.242 2.177 - 1TET H9 34 1.320 1.857 2.037 - 1TET H10 35 1.493 1.732 1.908 - 1TET H11 36 1.717 1.753 1.955 - 1TET H12 37 1.652 2.099 2.202 - 1TET H13 38 1.865 2.012 2.191 - 1TET H14 39 1.900 1.934 1.903 - 1TET H15 40 1.877 1.765 2.227 - 1TET H16 41 2.022 1.851 2.170 - 1TET H17 42 1.929 1.756 2.051 - 1TET H18 43 1.443 2.171 1.957 - 1TET H19 44 1.420 2.145 1.705 - 2TET C23 45 1.985 2.108 1.974 - 2TET O3 46 1.969 2.196 2.059 - 2TET C24 47 2.074 2.135 1.861 - 2TET C25 48 2.090 2.261 1.810 - 2TET C26 49 2.169 2.290 1.695 - 2TET C27 50 2.236 2.179 1.629 - 2TET C28 51 2.335 2.206 1.516 - 2TET C29 52 2.465 2.153 1.520 - 2TET C30 53 2.537 2.175 1.404 - 2TET C31 54 2.495 2.250 1.292 - 2TET O4 55 2.574 2.251 1.181 - 2TET C32 56 2.538 2.326 1.074 - 2TET C33 57 2.371 2.311 1.300 - 2TET C34 58 2.291 2.284 1.406 - 2TET C35 59 2.530 2.096 1.637 - 2TET C36 60 2.570 1.961 1.636 - 2TET C37 61 2.631 1.906 1.745 - 2TET C38 62 2.664 1.981 1.861 - 2TET C39 63 2.621 2.117 1.868 - 2TET C40 64 2.558 2.170 1.758 - 2TET C41 65 2.645 2.193 1.994 - 2TET N2 66 2.524 2.261 2.034 - 2TET C42 67 2.753 2.300 1.963 - 2TET C43 68 2.223 2.054 1.686 - 2TET C44 69 2.139 2.031 1.797 - 2TET H20 70 2.038 2.349 1.849 - 2TET H21 71 2.192 2.388 1.652 - 2TET H22 72 2.633 2.124 1.388 - 2TET H23 73 2.614 2.314 0.996 - 2TET H24 74 2.522 2.433 1.095 - 2TET H25 75 2.448 2.286 1.024 - 2TET H26 76 2.327 2.378 1.227 - 2TET H27 77 2.195 2.336 1.406 - 2TET H28 78 2.560 1.906 1.544 - 2TET H29 79 2.663 1.803 1.737 - 2TET H30 80 2.717 1.939 1.948 - 2TET H31 81 2.524 2.273 1.765 - 2TET H32 82 2.678 2.125 2.072 - 2TET H33 83 2.450 2.270 1.965 - 2TET H34 84 2.852 2.263 1.936 - 2TET H35 85 2.774 2.364 2.050 - 2TET H36 86 2.713 2.355 1.878 - 2TET H37 87 2.279 1.974 1.637 - 2TET H38 88 2.133 1.935 1.846 - 3TET C45 89 2.494 2.315 2.160 - 3TET O5 90 2.574 2.294 2.248 - 3TET C46 91 2.377 2.404 2.174 - 3TET C47 92 2.280 2.423 2.075 - 3TET C48 93 2.171 2.508 2.094 - 3TET C49 94 2.153 2.577 2.219 - 3TET C50 95 2.055 2.687 2.227 - 3TET C51 96 1.969 2.710 2.337 - 3TET C52 97 1.887 2.821 2.340 - 3TET C53 98 1.886 2.914 2.234 - 3TET O6 99 1.807 3.027 2.244 - 3TET C54 100 1.748 3.084 2.121 - 3TET C55 101 1.972 2.888 2.124 - 3TET C56 102 2.052 2.772 2.118 - 3TET C57 103 1.959 2.617 2.450 - 3TET C58 104 1.970 2.665 2.588 - 3TET C59 105 1.956 2.580 2.697 - 3TET C60 106 1.926 2.447 2.670 - 3TET C61 107 1.922 2.397 2.541 - 3TET C62 108 1.940 2.481 2.429 - 3TET C63 109 1.894 2.249 2.519 - 3TET N3 110 2.013 2.197 2.451 - 3TET C64 111 1.771 2.233 2.424 - 3TET C65 112 2.247 2.549 2.325 - 3TET C66 113 2.358 2.467 2.296 - 3TET H39 114 2.292 2.365 1.985 - 3TET H40 115 2.096 2.522 2.016 - 3TET H41 116 1.817 2.834 2.422 - 3TET H42 117 1.695 3.006 2.064 - 3TET H43 118 1.815 3.136 2.052 - 3TET H44 119 1.686 3.168 2.152 - 3TET H45 120 1.985 2.963 2.047 - 3TET H46 121 2.104 2.766 2.022 - 3TET H47 122 1.987 2.771 2.602 - 3TET H48 123 1.982 2.611 2.799 - 3TET H49 124 1.907 2.377 2.750 - 3TET H50 125 1.926 2.442 2.329 - 3TET H51 126 1.882 2.209 2.620 - 3TET H52 127 2.044 2.234 2.361 - 3TET H53 128 1.683 2.279 2.471 - 3TET H54 129 1.752 2.126 2.414 - 3TET H55 130 1.790 2.286 2.329 - 3TET H56 131 2.236 2.602 2.420 - 3TET H57 132 2.436 2.454 2.371 - 4TET C67 133 2.071 2.073 2.483 - 4TET O7 134 2.031 2.023 2.586 - 4TET C68 135 2.181 2.019 2.402 - 4TET C69 136 2.256 1.915 2.451 - 4TET C70 137 2.341 1.847 2.362 - 4TET C71 138 2.366 1.895 2.231 - 4TET C72 139 2.454 1.815 2.141 - 4TET C73 140 2.569 1.743 2.179 - 4TET C74 141 2.633 1.656 2.093 - 4TET C75 142 2.581 1.626 1.965 - 4TET O8 143 2.653 1.550 1.874 - 4TET C76 144 2.793 1.534 1.893 - 4TET C77 145 2.456 1.675 1.938 - 4TET C78 146 2.401 1.782 2.014 - 4TET C79 147 2.631 1.768 2.306 - 4TET C80 148 2.650 1.666 2.402 - 4TET C81 149 2.723 1.696 2.521 - 4TET C82 150 2.775 1.824 2.539 - 4TET C83 151 2.747 1.928 2.453 - 4TET C84 152 2.671 1.900 2.337 - 4TET C85 153 2.786 2.073 2.479 - 4TET N4 154 2.668 2.159 2.495 - 4TET C86 155 2.880 2.138 2.375 - 4TET C87 156 2.299 2.012 2.193 - 4TET C88 157 2.198 2.064 2.272 - 4TET H58 158 2.241 1.872 2.551 - 4TET H59 159 2.394 1.761 2.401 - 4TET H60 160 2.734 1.628 2.117 - 4TET H61 161 2.831 1.488 1.801 - 4TET H62 162 2.820 1.462 1.969 - 4TET H63 163 2.849 1.626 1.913 - 4TET H64 164 2.414 1.644 1.843 - 4TET H65 165 2.310 1.829 1.978 - 4TET H66 166 2.618 1.563 2.390 - 4TET H67 167 2.746 1.622 2.597 - 4TET H68 168 2.830 1.835 2.631 - 4TET H69 169 2.647 1.980 2.269 - 4TET H70 170 2.852 2.077 2.566 - 4TET H71 171 2.607 2.178 2.416 - 4TET H72 172 2.975 2.086 2.361 - 4TET H73 173 2.910 2.236 2.414 - 4TET H74 174 2.836 2.154 2.276 - 4TET H75 175 2.322 2.052 2.094 - 4TET H76 176 2.134 2.141 2.230 - 5CAP C89 177 1.077 2.076 1.373 - 5CAP O9 178 1.089 2.082 1.515 - 5CAP H77 179 1.092 2.177 1.334 - 5CAP H78 180 0.981 2.036 1.338 - 5CAP H79 181 1.151 2.007 1.331 - 6CAP C90 182 2.299 2.354 2.631 - 6CAP C91 183 2.408 2.277 2.709 - 6CAP C92 184 2.349 2.143 2.753 - 6CAP C93 185 2.451 2.364 2.826 - 6CAP O10 186 2.511 2.278 2.605 - 6CAP C94 187 2.609 2.192 2.620 - 6CAP O11 188 2.654 2.146 2.726 - 6CAP H80 189 2.201 2.362 2.681 - 6CAP H81 190 2.266 2.307 2.538 - 6CAP H82 191 2.335 2.456 2.612 - 6CAP H83 192 2.256 2.165 2.803 - 6CAP H84 193 2.420 2.090 2.817 - 6CAP H85 194 2.331 2.077 2.667 - 6CAP H86 195 2.358 2.396 2.875 - 6CAP H87 196 2.510 2.315 2.903 - 6CAP H88 197 2.493 2.459 2.790 - 4.36514 4.36514 4.36514 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278000.0 - 197 - 1TET C1 1 1.899 2.514 1.791 - 1TET O1 2 1.936 2.598 1.875 - 1TET C2 3 1.760 2.477 1.800 - 1TET C3 4 1.705 2.370 1.720 - 1TET C4 5 1.571 2.339 1.733 - 1TET C5 6 1.492 2.399 1.837 - 1TET C6 7 1.357 2.342 1.859 - 1TET C7 8 1.309 2.310 1.990 - 1TET C8 9 1.183 2.274 2.011 - 1TET C9 10 1.088 2.268 1.903 - 1TET O2 11 0.961 2.243 1.921 - 1TET C10 12 0.918 2.185 2.044 - 1TET C11 13 1.135 2.291 1.773 - 1TET C12 14 1.266 2.328 1.746 - 1TET C13 15 1.406 2.304 2.102 - 1TET C14 16 1.396 2.398 2.201 - 1TET C15 17 1.483 2.381 2.314 - 1TET C16 18 1.572 2.279 2.322 - 1TET C17 19 1.593 2.195 2.214 - 1TET C18 20 1.512 2.212 2.102 - 1TET C19 21 1.691 2.081 2.228 - 1TET N1 22 1.777 2.093 2.114 - 1TET C20 23 1.604 1.956 2.222 - 1TET C21 24 1.545 2.499 1.912 - 1TET C22 25 1.673 2.548 1.891 - 1TET H1 26 1.770 2.311 1.656 - 1TET H2 27 1.535 2.254 1.676 - 1TET H3 28 1.151 2.253 2.112 - 1TET H4 29 0.817 2.147 2.032 - 1TET H5 30 0.911 2.252 2.130 - 1TET H6 31 0.984 2.102 2.070 - 1TET H7 32 1.072 2.290 1.684 - 1TET H8 33 1.305 2.368 1.653 - 1TET H9 34 1.324 2.480 2.207 - 1TET H10 35 1.475 2.448 2.398 - 1TET H11 36 1.618 2.258 2.417 - 1TET H12 37 1.519 2.148 2.015 - 1TET H13 38 1.742 2.087 2.325 - 1TET H14 39 1.740 2.114 2.022 - 1TET H15 40 1.508 1.973 2.271 - 1TET H16 41 1.656 1.881 2.282 - 1TET H17 42 1.584 1.926 2.118 - 1TET H18 43 1.486 2.542 1.992 - 1TET H19 44 1.708 2.637 1.944 - 2TET C23 45 1.903 2.038 2.105 - 2TET O3 46 1.955 1.990 2.205 - 2TET C24 47 1.967 2.030 1.977 - 2TET C25 48 1.931 2.111 1.870 - 2TET C26 49 1.989 2.091 1.745 - 2TET C27 50 2.081 1.996 1.723 - 2TET C28 51 2.135 1.968 1.587 - 2TET C29 52 2.276 1.969 1.556 - 2TET C30 53 2.311 1.935 1.426 - 2TET C31 54 2.222 1.907 1.324 - 2TET O4 55 2.287 1.886 1.207 - 2TET C32 56 2.212 1.902 1.090 - 2TET C33 57 2.086 1.913 1.353 - 2TET C34 58 2.043 1.939 1.480 - 2TET C35 59 2.376 1.996 1.660 - 2TET C36 60 2.504 1.929 1.662 - 2TET C37 61 2.608 1.968 1.744 - 2TET C38 62 2.593 2.084 1.818 - 2TET C39 63 2.473 2.158 1.818 - 2TET C40 64 2.365 2.114 1.737 - 2TET C41 65 2.469 2.282 1.899 - 2TET N2 66 2.355 2.295 1.990 - 2TET C42 67 2.485 2.410 1.814 - 2TET C43 68 2.123 1.917 1.832 - 2TET C44 69 2.076 1.940 1.961 - 2TET H20 70 1.855 2.188 1.879 - 2TET H21 71 1.961 2.158 1.666 - 2TET H22 72 2.419 1.936 1.408 - 2TET H23 73 2.165 1.998 1.075 - 2TET H24 74 2.136 1.823 1.081 - 2TET H25 75 2.278 1.892 1.003 - 2TET H26 76 2.012 1.892 1.276 - 2TET H27 77 1.937 1.925 1.502 - 2TET H28 78 2.508 1.841 1.599 - 2TET H29 79 2.695 1.906 1.759 - 2TET H30 80 2.674 2.112 1.884 - 2TET H31 81 2.271 2.167 1.728 - 2TET H32 82 2.558 2.291 1.963 - 2TET H33 83 2.264 2.309 1.947 - 2TET H34 84 2.443 2.497 1.866 - 2TET H35 85 2.425 2.398 1.722 - 2TET H36 86 2.590 2.425 1.792 - 2TET H37 87 2.198 1.841 1.810 - 2TET H38 88 2.111 1.891 2.052 - 3TET C45 89 2.356 2.286 2.129 - 3TET O5 90 2.465 2.281 2.192 - 3TET C46 91 2.229 2.329 2.196 - 3TET C47 92 2.111 2.357 2.122 - 3TET C48 93 1.991 2.401 2.183 - 3TET C49 94 1.990 2.425 2.323 - 3TET C50 95 1.868 2.485 2.379 - 3TET C51 96 1.815 2.448 2.509 - 3TET C52 97 1.708 2.522 2.566 - 3TET C53 98 1.650 2.625 2.501 - 3TET O6 99 1.549 2.695 2.560 - 3TET C54 100 1.438 2.756 2.493 - 3TET C55 101 1.689 2.655 2.370 - 3TET C56 102 1.799 2.587 2.308 - 3TET C57 103 1.874 2.342 2.594 - 3TET C58 104 1.911 2.370 2.718 - 3TET C59 105 1.951 2.269 2.808 - 3TET C60 106 1.973 2.141 2.759 - 3TET C61 107 1.957 2.112 2.622 - 3TET C62 108 1.898 2.218 2.544 - 3TET C63 109 1.989 1.971 2.583 - 3TET N3 110 2.089 1.985 2.479 - 3TET C64 111 1.860 1.900 2.541 - 3TET C65 112 2.107 2.396 2.393 - 3TET C66 113 2.224 2.352 2.331 - 3TET H39 114 2.110 2.351 2.013 - 3TET H40 115 1.905 2.416 2.121 - 3TET H41 116 1.676 2.496 2.666 - 3TET H42 117 1.463 2.861 2.473 - 3TET H43 118 1.348 2.745 2.554 - 3TET H44 119 1.425 2.708 2.396 - 3TET H45 120 1.646 2.737 2.315 - 3TET H46 121 1.852 2.619 2.219 - 3TET H47 122 1.896 2.471 2.757 - 3TET H48 123 1.979 2.297 2.910 - 3TET H49 124 2.021 2.070 2.826 - 3TET H50 125 1.886 2.199 2.438 - 3TET H51 126 2.026 1.915 2.670 - 3TET H52 127 2.061 1.972 2.382 - 3TET H53 128 1.785 1.908 2.621 - 3TET H54 129 1.880 1.795 2.518 - 3TET H55 130 1.817 1.937 2.447 - 3TET H56 131 2.113 2.403 2.501 - 3TET H57 132 2.308 2.340 2.399 - 4TET C67 133 2.222 1.981 2.509 - 4TET O7 134 2.256 1.998 2.625 - 4TET C68 135 2.321 1.941 2.407 - 4TET C69 136 2.292 1.948 2.270 - 4TET C70 137 2.384 1.911 2.175 - 4TET C71 138 2.510 1.857 2.204 - 4TET C72 139 2.591 1.795 2.092 - 4TET C73 140 2.729 1.814 2.084 - 4TET C74 141 2.803 1.745 1.983 - 4TET C75 142 2.737 1.660 1.890 - 4TET O8 143 2.819 1.610 1.790 - 4TET C76 144 2.774 1.501 1.708 - 4TET C77 145 2.602 1.637 1.902 - 4TET C78 146 2.528 1.699 2.003 - 4TET C79 147 2.810 1.891 2.195 - 4TET C80 148 2.919 1.838 2.267 - 4TET C81 149 2.998 1.919 2.346 - 4TET C82 150 2.962 2.049 2.365 - 4TET C83 151 2.849 2.105 2.305 - 4TET C84 152 2.776 2.027 2.220 - 4TET C85 153 2.821 2.252 2.314 - 4TET N4 154 2.689 2.278 2.370 - 4TET C86 155 2.833 2.328 2.186 - 4TET C87 156 2.547 1.858 2.340 - 4TET C88 157 2.450 1.892 2.436 - 4TET H58 158 2.200 2.000 2.244 - 4TET H59 159 2.350 1.908 2.072 - 4TET H60 160 2.905 1.779 1.966 - 4TET H61 161 2.737 1.427 1.780 - 4TET H62 162 2.857 1.459 1.652 - 4TET H63 163 2.701 1.538 1.636 - 4TET H64 164 2.551 1.572 1.834 - 4TET H65 165 2.421 1.689 2.014 - 4TET H66 166 2.957 1.738 2.251 - 4TET H67 167 3.091 1.883 2.389 - 4TET H68 168 3.032 2.113 2.419 - 4TET H69 169 2.689 2.067 2.171 - 4TET H70 170 2.900 2.292 2.378 - 4TET H71 171 2.606 2.281 2.310 - 4TET H72 172 2.928 2.293 2.144 - 4TET H73 173 2.832 2.435 2.205 - 4TET H74 174 2.748 2.308 2.120 - 4TET H75 175 2.644 1.824 2.375 - 4TET H76 176 2.474 1.876 2.541 - 5CAP C89 177 2.118 2.481 1.703 - 5CAP O9 178 1.988 2.434 1.729 - 5CAP H77 179 2.164 2.516 1.795 - 5CAP H78 180 2.112 2.569 1.637 - 5CAP H79 181 2.178 2.401 1.659 - 6CAP C90 182 2.555 2.225 2.792 - 6CAP C91 183 2.501 2.333 2.691 - 6CAP C92 184 2.554 2.470 2.721 - 6CAP C93 185 2.348 2.330 2.714 - 6CAP O10 186 2.534 2.303 2.557 - 6CAP C94 187 2.665 2.310 2.507 - 6CAP O11 188 2.766 2.333 2.575 - 6CAP H80 189 2.496 2.226 2.884 - 6CAP H81 190 2.659 2.244 2.821 - 6CAP H82 191 2.542 2.126 2.746 - 6CAP H83 192 2.557 2.530 2.629 - 6CAP H84 193 2.653 2.478 2.766 - 6CAP H85 194 2.487 2.516 2.793 - 6CAP H86 195 2.310 2.229 2.725 - 6CAP H87 196 2.322 2.384 2.806 - 6CAP H88 197 2.311 2.382 2.624 - 4.36940 4.36940 4.36940 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288000.0 - 197 - 1TET C1 1 1.965 2.491 1.827 - 1TET O1 2 2.040 2.404 1.769 - 1TET C2 3 1.823 2.460 1.835 - 1TET C3 4 1.765 2.357 1.746 - 1TET C4 5 1.628 2.326 1.757 - 1TET C5 6 1.548 2.376 1.861 - 1TET C6 7 1.401 2.351 1.869 - 1TET C7 8 1.338 2.324 1.995 - 1TET C8 9 1.195 2.326 1.999 - 1TET C9 10 1.126 2.338 1.877 - 1TET O2 11 0.987 2.322 1.883 - 1TET C10 12 0.907 2.334 1.770 - 1TET C11 13 1.199 2.345 1.755 - 1TET C12 14 1.331 2.358 1.746 - 1TET C13 15 1.406 2.299 2.125 - 1TET C14 16 1.373 2.376 2.243 - 1TET C15 17 1.450 2.355 2.359 - 1TET C16 18 1.560 2.269 2.364 - 1TET C17 19 1.583 2.192 2.254 - 1TET C18 20 1.503 2.204 2.133 - 1TET C19 21 1.680 2.071 2.258 - 1TET N1 22 1.755 2.048 2.135 - 1TET C20 23 1.603 1.942 2.289 - 1TET C21 24 1.614 2.465 1.950 - 1TET C22 25 1.748 2.517 1.934 - 1TET H1 26 1.825 2.324 1.661 - 1TET H2 27 1.580 2.261 1.684 - 1TET H3 28 1.139 2.313 2.090 - 1TET H4 29 0.901 2.242 1.711 - 1TET H5 30 0.938 2.414 1.701 - 1TET H6 31 0.806 2.358 1.806 - 1TET H7 32 1.145 2.334 1.660 - 1TET H8 33 1.380 2.376 1.650 - 1TET H9 34 1.289 2.445 2.235 - 1TET H10 35 1.424 2.414 2.446 - 1TET H11 36 1.621 2.260 2.454 - 1TET H12 37 1.521 2.134 2.052 - 1TET H13 38 1.757 2.094 2.333 - 1TET H14 39 1.708 2.071 2.047 - 1TET H15 40 1.548 1.898 2.205 - 1TET H16 41 1.534 1.953 2.373 - 1TET H17 42 1.675 1.864 2.314 - 1TET H18 43 1.552 2.502 2.031 - 1TET H19 44 1.783 2.590 2.007 - 2TET C23 45 1.896 2.013 2.126 - 2TET O3 46 1.954 1.993 2.230 - 2TET C24 47 1.958 1.994 1.995 - 2TET C25 48 1.914 2.070 1.883 - 2TET C26 49 1.971 2.052 1.762 - 2TET C27 50 2.070 1.957 1.741 - 2TET C28 51 2.122 1.927 1.607 - 2TET C29 52 2.256 1.935 1.562 - 2TET C30 53 2.283 1.896 1.426 - 2TET C31 54 2.181 1.851 1.342 - 2TET O4 55 2.207 1.808 1.214 - 2TET C32 56 2.307 1.884 1.141 - 2TET C33 57 2.048 1.856 1.380 - 2TET C34 58 2.020 1.892 1.513 - 2TET C35 59 2.362 1.976 1.648 - 2TET C36 60 2.487 1.913 1.657 - 2TET C37 61 2.590 1.964 1.739 - 2TET C38 62 2.567 2.067 1.828 - 2TET C39 63 2.448 2.140 1.820 - 2TET C40 64 2.348 2.101 1.725 - 2TET C41 65 2.442 2.271 1.893 - 2TET N2 66 2.326 2.255 1.984 - 2TET C42 67 2.413 2.399 1.809 - 2TET C43 68 2.122 1.894 1.856 - 2TET C44 69 2.070 1.913 1.978 - 2TET H20 70 1.833 2.141 1.902 - 2TET H21 71 1.945 2.103 1.670 - 2TET H22 72 2.384 1.902 1.387 - 2TET H23 73 2.292 1.878 1.033 - 2TET H24 74 2.411 1.858 1.165 - 2TET H25 75 2.297 1.989 1.169 - 2TET H26 76 1.958 1.828 1.327 - 2TET H27 77 1.917 1.902 1.544 - 2TET H28 78 2.508 1.824 1.598 - 2TET H29 79 2.684 1.908 1.742 - 2TET H30 80 2.648 2.096 1.892 - 2TET H31 81 2.257 2.160 1.711 - 2TET H32 82 2.534 2.293 1.948 - 2TET H33 83 2.236 2.261 1.938 - 2TET H34 84 2.333 2.392 1.735 - 2TET H35 85 2.506 2.426 1.759 - 2TET H36 86 2.389 2.477 1.882 - 2TET H37 87 2.207 1.830 1.831 - 2TET H38 88 2.116 1.869 2.066 - 3TET C45 89 2.335 2.286 2.118 - 3TET O5 90 2.440 2.294 2.175 - 3TET C46 91 2.213 2.315 2.196 - 3TET C47 92 2.086 2.306 2.135 - 3TET C48 93 1.969 2.342 2.205 - 3TET C49 94 1.982 2.394 2.333 - 3TET C50 95 1.868 2.455 2.405 - 3TET C51 96 1.830 2.424 2.536 - 3TET C52 97 1.712 2.491 2.580 - 3TET C53 98 1.643 2.590 2.510 - 3TET O6 99 1.539 2.650 2.569 - 3TET C54 100 1.485 2.762 2.508 - 3TET C55 101 1.686 2.607 2.378 - 3TET C56 102 1.799 2.540 2.330 - 3TET C57 103 1.904 2.329 2.621 - 3TET C58 104 1.933 2.369 2.752 - 3TET C59 105 1.985 2.277 2.844 - 3TET C60 106 2.010 2.145 2.810 - 3TET C61 107 1.985 2.105 2.677 - 3TET C62 108 1.939 2.194 2.582 - 3TET C63 109 2.011 1.965 2.628 - 3TET N3 110 2.106 1.962 2.521 - 3TET C64 111 1.883 1.903 2.581 - 3TET C65 112 2.102 2.403 2.395 - 3TET C66 113 2.219 2.367 2.327 - 3TET H39 114 2.080 2.267 2.035 - 3TET H40 115 1.872 2.331 2.156 - 3TET H41 116 1.676 2.460 2.679 - 3TET H42 117 1.546 2.850 2.533 - 3TET H43 118 1.383 2.772 2.548 - 3TET H44 119 1.471 2.756 2.400 - 3TET H45 120 1.638 2.673 2.307 - 3TET H46 121 1.832 2.558 2.228 - 3TET H47 122 1.907 2.469 2.785 - 3TET H48 123 2.013 2.315 2.943 - 3TET H49 124 2.053 2.078 2.883 - 3TET H50 125 1.905 2.159 2.484 - 3TET H51 126 2.041 1.907 2.715 - 3TET H52 127 2.071 1.977 2.427 - 3TET H53 128 1.800 1.928 2.647 - 3TET H54 129 1.891 1.794 2.581 - 3TET H55 130 1.859 1.954 2.487 - 3TET H56 131 2.102 2.446 2.494 - 3TET H57 132 2.313 2.379 2.382 - 4TET C67 133 2.237 1.928 2.537 - 4TET O7 134 2.274 1.885 2.646 - 4TET C68 135 2.327 1.915 2.419 - 4TET C69 136 2.289 1.963 2.290 - 4TET C70 137 2.366 1.935 2.176 - 4TET C71 138 2.487 1.863 2.194 - 4TET C72 139 2.577 1.815 2.080 - 4TET C73 140 2.712 1.846 2.066 - 4TET C74 141 2.784 1.786 1.959 - 4TET C75 142 2.730 1.691 1.874 - 4TET O8 143 2.801 1.648 1.766 - 4TET C76 144 2.758 1.548 1.677 - 4TET C77 145 2.587 1.661 1.889 - 4TET C78 146 2.521 1.722 1.995 - 4TET C79 147 2.787 1.936 2.152 - 4TET C80 148 2.914 1.891 2.197 - 4TET C81 149 2.996 1.983 2.266 - 4TET C82 150 2.956 2.116 2.287 - 4TET C83 151 2.838 2.166 2.237 - 4TET C84 152 2.752 2.072 2.170 - 4TET C85 153 2.800 2.308 2.271 - 4TET N4 154 2.672 2.307 2.342 - 4TET C86 155 2.784 2.392 2.141 - 4TET C87 156 2.523 1.823 2.316 - 4TET C88 157 2.452 1.850 2.429 - 4TET H58 158 2.197 2.019 2.277 - 4TET H59 159 2.334 1.976 2.081 - 4TET H60 160 2.887 1.806 1.933 - 4TET H61 161 2.720 1.461 1.730 - 4TET H62 162 2.847 1.515 1.621 - 4TET H63 163 2.684 1.585 1.606 - 4TET H64 164 2.532 1.593 1.825 - 4TET H65 165 2.419 1.692 2.014 - 4TET H66 166 2.949 1.791 2.180 - 4TET H67 167 3.099 1.958 2.295 - 4TET H68 168 3.029 2.182 2.332 - 4TET H69 169 2.655 2.098 2.129 - 4TET H70 170 2.882 2.349 2.330 - 4TET H71 171 2.591 2.264 2.297 - 4TET H72 172 2.886 2.407 2.106 - 4TET H73 173 2.748 2.489 2.175 - 4TET H74 174 2.723 2.353 2.059 - 4TET H75 175 2.619 1.776 2.330 - 4TET H76 176 2.487 1.812 2.524 - 5CAP C89 177 2.136 2.648 1.824 - 5CAP O9 178 2.008 2.611 1.873 - 5CAP H77 179 2.213 2.596 1.881 - 5CAP H78 180 2.155 2.756 1.828 - 5CAP H79 181 2.143 2.622 1.718 - 6CAP C90 182 2.332 2.295 2.667 - 6CAP C91 183 2.490 2.293 2.665 - 6CAP C92 184 2.535 2.165 2.728 - 6CAP C93 185 2.538 2.422 2.738 - 6CAP O10 186 2.531 2.292 2.524 - 6CAP C94 187 2.655 2.319 2.481 - 6CAP O11 188 2.752 2.347 2.551 - 6CAP H80 189 2.294 2.205 2.618 - 6CAP H81 190 2.285 2.382 2.619 - 6CAP H82 191 2.288 2.300 2.766 - 6CAP H83 192 2.462 2.086 2.706 - 6CAP H84 193 2.525 2.181 2.836 - 6CAP H85 194 2.636 2.135 2.700 - 6CAP H86 195 2.646 2.427 2.749 - 6CAP H87 196 2.501 2.518 2.700 - 6CAP H88 197 2.496 2.423 2.840 - 4.37780 4.37780 4.37780 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/cluster_1.gro b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/cluster_1.gro deleted file mode 100644 index d4dfb34e..00000000 --- a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/cluster_1.gro +++ /dev/null @@ -1,123400 +0,0 @@ -Generated with MDTraj, t= 15600.0 - 197 - 1TET C1 1 4.012 1.351 3.141 - 1TET O1 2 3.974 1.416 3.237 - 1TET C2 3 3.943 1.366 3.004 - 1TET C3 4 3.988 1.282 2.895 - 1TET C4 5 3.930 1.305 2.766 - 1TET C5 6 3.825 1.396 2.749 - 1TET C6 7 3.766 1.410 2.618 - 1TET C7 8 3.719 1.305 2.538 - 1TET C8 9 3.687 1.339 2.405 - 1TET C9 10 3.700 1.465 2.347 - 1TET O2 11 3.673 1.502 2.217 - 1TET C10 12 3.567 1.427 2.153 - 1TET C11 13 3.748 1.568 2.429 - 1TET C12 14 3.779 1.541 2.564 - 1TET C13 15 3.701 1.169 2.579 - 1TET C14 16 3.640 1.140 2.703 - 1TET C15 17 3.633 1.012 2.754 - 1TET C16 18 3.680 0.905 2.673 - 1TET C17 19 3.739 0.929 2.548 - 1TET C18 20 3.752 1.064 2.504 - 1TET C19 21 3.784 0.820 2.453 - 1TET N1 22 3.668 0.770 2.381 - 1TET C20 23 3.864 0.711 2.529 - 1TET C21 24 3.791 1.479 2.856 - 1TET C22 25 3.851 1.463 2.984 - 1TET H1 26 4.067 1.208 2.908 - 1TET H2 27 3.948 1.243 2.678 - 1TET H3 28 3.659 1.257 2.340 - 1TET H4 29 3.537 1.475 2.059 - 1TET H5 30 3.474 1.423 2.209 - 1TET H6 31 3.601 1.323 2.145 - 1TET H7 32 3.773 1.665 2.388 - 1TET H8 33 3.810 1.624 2.627 - 1TET H9 34 3.602 1.218 2.769 - 1TET H10 35 3.587 0.998 2.850 - 1TET H11 36 3.677 0.805 2.715 - 1TET H12 37 3.808 1.087 2.414 - 1TET H13 38 3.858 0.866 2.387 - 1TET H14 39 3.576 0.787 2.420 - 1TET H15 40 3.915 0.642 2.461 - 1TET H16 41 3.799 0.654 2.597 - 1TET H17 42 3.942 0.756 2.592 - 1TET H18 43 3.714 1.554 2.840 - 1TET H19 44 3.830 1.519 3.074 - 2TET C23 45 3.666 0.730 2.253 - 2TET O3 46 3.777 0.725 2.199 - 2TET C24 47 3.540 0.698 2.180 - 2TET C25 48 3.542 0.617 2.063 - 2TET C26 49 3.422 0.600 1.993 - 2TET C27 50 3.306 0.659 2.038 - 2TET C28 51 3.185 0.636 1.952 - 2TET C29 52 3.064 0.583 2.008 - 2TET C30 53 2.944 0.584 1.931 - 2TET C31 54 2.945 0.638 1.804 - 2TET O4 55 2.822 0.647 1.745 - 2TET C32 56 2.813 0.693 1.610 - 2TET C33 57 3.060 0.685 1.750 - 2TET C34 58 3.180 0.681 1.823 - 2TET C35 59 3.061 0.533 2.151 - 2TET C36 60 2.964 0.590 2.232 - 2TET C37 61 2.960 0.548 2.369 - 2TET C38 62 3.048 0.451 2.415 - 2TET C39 63 3.145 0.395 2.329 - 2TET C40 64 3.158 0.441 2.201 - 2TET C41 65 3.238 0.289 2.379 - 2TET N2 66 3.363 0.271 2.315 - 2TET C42 67 3.170 0.153 2.366 - 2TET C43 68 3.305 0.733 2.158 - 2TET C44 69 3.422 0.757 2.230 - 2TET H20 70 3.632 0.575 2.021 - 2TET H21 71 3.422 0.548 1.898 - 2TET H22 72 2.849 0.559 1.978 - 2TET H23 73 2.878 0.632 1.546 - 2TET H24 74 2.839 0.798 1.593 - 2TET H25 75 2.712 0.671 1.575 - 2TET H26 76 3.070 0.725 1.649 - 2TET H27 77 3.275 0.712 1.781 - 2TET H28 78 2.889 0.656 2.191 - 2TET H29 79 2.891 0.602 2.433 - 2TET H30 80 3.037 0.416 2.517 - 2TET H31 81 3.236 0.401 2.137 - 2TET H32 82 3.255 0.304 2.486 - 2TET H33 83 3.388 0.187 2.263 - 2TET H34 84 3.078 0.137 2.422 - 2TET H35 85 3.236 0.072 2.399 - 2TET H36 86 3.145 0.137 2.261 - 2TET H37 87 3.209 0.774 2.185 - 2TET H38 88 3.423 0.815 2.321 - 3TET C45 89 3.471 0.358 2.334 - 3TET O5 90 3.461 0.448 2.418 - 3TET C46 91 3.591 0.329 2.252 - 3TET C47 92 3.721 0.386 2.285 - 3TET C48 93 3.833 0.355 2.200 - 3TET C49 94 3.817 0.285 2.077 - 3TET C50 95 3.921 0.266 1.973 - 3TET C51 96 3.967 0.139 1.931 - 3TET C52 97 4.065 0.130 1.833 - 3TET C53 98 4.114 0.247 1.773 - 3TET O6 99 4.206 0.231 1.675 - 3TET C54 100 4.191 0.305 1.555 - 3TET C55 101 4.082 0.372 1.827 - 3TET C56 102 3.983 0.381 1.925 - 3TET C57 103 3.911 0.013 1.985 - 3TET C58 104 3.847 -0.074 1.893 - 3TET C59 105 3.778 -0.187 1.937 - 3TET C60 106 3.768 -0.219 2.074 - 3TET C61 107 3.832 -0.134 2.163 - 3TET C62 108 3.893 -0.016 2.122 - 3TET C63 109 3.830 -0.180 2.308 - 3TET N3 110 3.811 -0.063 2.390 - 3TET C64 111 3.959 -0.233 2.355 - 3TET C65 112 3.691 0.227 2.055 - 3TET C66 113 3.585 0.248 2.141 - 3TET H39 114 3.735 0.433 2.382 - 3TET H40 115 3.930 0.399 2.219 - 3TET H41 116 4.101 0.034 1.796 - 3TET H42 117 4.098 0.283 1.502 - 3TET H43 118 4.266 0.273 1.483 - 3TET H44 119 4.201 0.412 1.573 - 3TET H45 120 4.137 0.458 1.790 - 3TET H46 121 3.956 0.477 1.967 - 3TET H47 122 3.850 -0.057 1.786 - 3TET H48 123 3.725 -0.248 1.865 - 3TET H49 124 3.716 -0.307 2.110 - 3TET H50 125 3.931 0.049 2.200 - 3TET H51 126 3.758 -0.260 2.328 - 3TET H52 127 3.885 -0.040 2.456 - 3TET H53 128 3.976 -0.328 2.303 - 3TET H54 129 3.963 -0.261 2.461 - 3TET H55 130 4.043 -0.167 2.332 - 3TET H56 131 3.677 0.177 1.960 - 3TET H57 132 3.491 0.204 2.110 - 4TET C67 133 3.691 -0.004 2.418 - 4TET O7 134 3.591 -0.045 2.364 - 4TET C68 135 3.683 0.105 2.512 - 4TET C69 136 3.556 0.138 2.570 - 4TET C70 137 3.551 0.242 2.664 - 4TET C71 138 3.663 0.313 2.699 - 4TET C72 139 3.647 0.412 2.805 - 4TET C73 140 3.723 0.421 2.922 - 4TET C74 141 3.690 0.514 3.015 - 4TET C75 142 3.594 0.609 2.999 - 4TET O8 143 3.572 0.712 3.089 - 4TET C76 144 3.689 0.792 3.118 - 4TET C77 145 3.515 0.603 2.881 - 4TET C78 146 3.543 0.505 2.787 - 4TET C79 147 3.834 0.327 2.958 - 4TET C80 148 3.947 0.389 3.019 - 4TET C81 149 4.063 0.315 3.058 - 4TET C82 150 4.053 0.180 3.033 - 4TET C83 151 3.939 0.117 2.984 - 4TET C84 152 3.837 0.193 2.940 - 4TET C85 153 3.940 -0.038 2.970 - 4TET N4 154 3.936 -0.075 2.829 - 4TET C86 155 3.829 -0.109 3.040 - 4TET C87 156 3.788 0.281 2.644 - 4TET C88 157 3.800 0.181 2.546 - 4TET H58 158 3.469 0.081 2.540 - 4TET H59 159 3.452 0.266 2.702 - 4TET H60 160 3.743 0.521 3.110 - 4TET H61 161 3.664 0.862 3.199 - 4TET H62 162 3.723 0.837 3.025 - 4TET H63 163 3.774 0.732 3.152 - 4TET H64 164 3.434 0.674 2.871 - 4TET H65 165 3.480 0.502 2.699 - 4TET H66 166 3.953 0.497 3.032 - 4TET H67 167 4.153 0.360 3.098 - 4TET H68 168 4.129 0.110 3.068 - 4TET H69 169 3.751 0.141 2.899 - 4TET H70 170 4.033 -0.081 3.009 - 4TET H71 171 3.855 -0.043 2.777 - 4TET H72 172 3.815 -0.044 3.127 - 4TET H73 173 3.856 -0.211 3.071 - 4TET H74 174 3.733 -0.112 2.988 - 4TET H75 175 3.874 0.338 2.678 - 4TET H76 176 3.896 0.167 2.497 - 5CAP C89 177 4.186 1.254 3.262 - 5CAP O9 178 4.096 1.248 3.152 - 5CAP H77 179 4.145 1.233 3.361 - 5CAP H78 180 4.239 1.349 3.270 - 5CAP H79 181 4.257 1.171 3.248 - 6CAP C90 182 4.266 0.117 2.661 - 6CAP C91 183 4.290 -0.011 2.736 - 6CAP C92 184 4.384 0.026 2.854 - 6CAP C93 185 4.342 -0.124 2.644 - 6CAP O10 186 4.171 -0.055 2.812 - 6CAP C94 187 4.048 -0.060 2.749 - 6CAP O11 188 4.025 -0.066 2.621 - 6CAP H80 189 4.185 0.176 2.706 - 6CAP H81 190 4.244 0.093 2.557 - 6CAP H82 191 4.365 0.162 2.661 - 6CAP H83 192 4.413 -0.063 2.910 - 6CAP H84 193 4.346 0.101 2.924 - 6CAP H85 194 4.478 0.060 2.810 - 6CAP H86 195 4.355 -0.219 2.697 - 6CAP H87 196 4.273 -0.141 2.561 - 6CAP H88 197 4.440 -0.093 2.606 - 4.33728 4.33728 4.33728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 15800.0 - 197 - 1TET C1 1 4.080 1.453 3.014 - 1TET O1 2 4.049 1.507 3.125 - 1TET C2 3 3.978 1.436 2.905 - 1TET C3 4 4.012 1.380 2.779 - 1TET C4 5 3.917 1.358 2.683 - 1TET C5 6 3.786 1.406 2.695 - 1TET C6 7 3.684 1.378 2.591 - 1TET C7 8 3.645 1.245 2.554 - 1TET C8 9 3.540 1.228 2.459 - 1TET C9 10 3.481 1.340 2.403 - 1TET O2 11 3.377 1.327 2.314 - 1TET C10 12 3.300 1.205 2.313 - 1TET C11 13 3.517 1.471 2.442 - 1TET C12 14 3.615 1.487 2.531 - 1TET C13 15 3.706 1.122 2.611 - 1TET C14 16 3.722 1.106 2.751 - 1TET C15 17 3.765 0.985 2.810 - 1TET C16 18 3.798 0.880 2.725 - 1TET C17 19 3.784 0.885 2.582 - 1TET C18 20 3.741 1.007 2.530 - 1TET C19 21 3.824 0.773 2.482 - 1TET N1 22 3.707 0.750 2.396 - 1TET C20 23 3.867 0.642 2.552 - 1TET C21 24 3.753 1.472 2.817 - 1TET C22 25 3.850 1.483 2.924 - 1TET H1 26 4.113 1.347 2.754 - 1TET H2 27 3.941 1.312 2.588 - 1TET H3 28 3.511 1.134 2.416 - 1TET H4 29 3.353 1.124 2.263 - 1TET H5 30 3.203 1.224 2.265 - 1TET H6 31 3.275 1.171 2.413 - 1TET H7 32 3.462 1.556 2.402 - 1TET H8 33 3.639 1.590 2.556 - 1TET H9 34 3.699 1.181 2.825 - 1TET H10 35 3.787 0.971 2.916 - 1TET H11 36 3.825 0.782 2.766 - 1TET H12 37 3.722 1.013 2.423 - 1TET H13 38 3.912 0.808 2.426 - 1TET H14 39 3.613 0.756 2.436 - 1TET H15 40 3.902 0.572 2.474 - 1TET H16 41 3.784 0.597 2.608 - 1TET H17 42 3.953 0.663 2.616 - 1TET H18 43 3.649 1.506 2.825 - 1TET H19 44 3.826 1.525 3.021 - 2TET C23 45 3.712 0.726 2.257 - 2TET O3 46 3.824 0.712 2.211 - 2TET C24 47 3.590 0.699 2.183 - 2TET C25 48 3.599 0.643 2.053 - 2TET C26 49 3.482 0.629 1.976 - 2TET C27 50 3.354 0.669 2.026 - 2TET C28 51 3.239 0.671 1.944 - 2TET C29 52 3.111 0.624 1.983 - 2TET C30 53 3.002 0.628 1.893 - 2TET C31 54 3.015 0.669 1.763 - 2TET O4 55 2.896 0.670 1.687 - 2TET C32 56 2.890 0.777 1.593 - 2TET C33 57 3.141 0.723 1.726 - 2TET C34 58 3.243 0.724 1.816 - 2TET C35 59 3.078 0.560 2.124 - 2TET C36 60 2.966 0.614 2.196 - 2TET C37 61 2.937 0.567 2.329 - 2TET C38 62 3.015 0.465 2.383 - 2TET C39 63 3.124 0.409 2.311 - 2TET C40 64 3.160 0.465 2.187 - 2TET C41 65 3.209 0.309 2.390 - 2TET N2 66 3.343 0.293 2.333 - 2TET C42 67 3.147 0.169 2.411 - 2TET C43 68 3.351 0.732 2.152 - 2TET C44 69 3.463 0.747 2.232 - 2TET H20 70 3.695 0.612 2.015 - 2TET H21 71 3.490 0.583 1.878 - 2TET H22 72 2.908 0.587 1.927 - 2TET H23 73 2.790 0.779 1.549 - 2TET H24 74 2.963 0.753 1.516 - 2TET H25 75 2.911 0.875 1.635 - 2TET H26 76 3.168 0.764 1.630 - 2TET H27 77 3.327 0.783 1.778 - 2TET H28 78 2.911 0.694 2.146 - 2TET H29 79 2.856 0.615 2.381 - 2TET H30 80 3.003 0.430 2.485 - 2TET H31 81 3.255 0.433 2.144 - 2TET H32 82 3.228 0.347 2.491 - 2TET H33 83 3.358 0.213 2.272 - 2TET H34 84 3.061 0.184 2.478 - 2TET H35 85 3.217 0.097 2.453 - 2TET H36 86 3.108 0.129 2.317 - 2TET H37 87 3.254 0.764 2.190 - 2TET H38 88 3.452 0.798 2.327 - 3TET C45 89 3.455 0.375 2.350 - 3TET O5 90 3.443 0.474 2.421 - 3TET C46 91 3.573 0.347 2.277 - 3TET C47 92 3.696 0.400 2.323 - 3TET C48 93 3.812 0.380 2.255 - 3TET C49 94 3.812 0.311 2.135 - 3TET C50 95 3.932 0.302 2.053 - 3TET C51 96 3.981 0.179 1.993 - 3TET C52 97 4.095 0.189 1.907 - 3TET C53 98 4.159 0.311 1.885 - 3TET O6 99 4.271 0.303 1.803 - 3TET C54 100 4.386 0.375 1.848 - 3TET C55 101 4.114 0.423 1.946 - 3TET C56 102 4.002 0.423 2.028 - 3TET C57 103 3.922 0.043 2.020 - 3TET C58 104 3.904 -0.044 1.910 - 3TET C59 105 3.843 -0.169 1.919 - 3TET C60 106 3.791 -0.203 2.043 - 3TET C61 107 3.796 -0.120 2.159 - 3TET C62 108 3.871 0.001 2.140 - 3TET C63 109 3.751 -0.175 2.290 - 3TET N3 110 3.756 -0.069 2.392 - 3TET C64 111 3.843 -0.290 2.349 - 3TET C65 112 3.692 0.261 2.083 - 3TET C66 113 3.571 0.278 2.154 - 3TET H39 114 3.690 0.451 2.418 - 3TET H40 115 3.902 0.412 2.307 - 3TET H41 116 4.138 0.102 1.859 - 3TET H42 117 4.417 0.323 1.939 - 3TET H43 118 4.369 0.482 1.862 - 3TET H44 119 4.467 0.377 1.775 - 3TET H45 120 4.155 0.520 1.919 - 3TET H46 121 3.974 0.521 2.063 - 3TET H47 122 3.948 -0.015 1.816 - 3TET H48 123 3.826 -0.233 1.833 - 3TET H49 124 3.744 -0.300 2.051 - 3TET H50 125 3.881 0.067 2.225 - 3TET H51 126 3.653 -0.223 2.279 - 3TET H52 127 3.837 -0.066 2.453 - 3TET H53 128 3.835 -0.381 2.288 - 3TET H54 129 3.810 -0.309 2.451 - 3TET H55 130 3.944 -0.251 2.355 - 3TET H56 131 3.688 0.207 1.989 - 3TET H57 132 3.475 0.247 2.113 - 4TET C67 133 3.657 0.017 2.428 - 4TET O7 134 3.558 0.006 2.361 - 4TET C68 135 3.664 0.119 2.536 - 4TET C69 136 3.549 0.162 2.597 - 4TET C70 137 3.554 0.258 2.696 - 4TET C71 138 3.670 0.325 2.729 - 4TET C72 139 3.662 0.430 2.833 - 4TET C73 140 3.755 0.451 2.936 - 4TET C74 141 3.743 0.556 3.028 - 4TET C75 142 3.649 0.652 3.013 - 4TET O8 143 3.647 0.753 3.105 - 4TET C76 144 3.559 0.867 3.104 - 4TET C77 145 3.549 0.632 2.912 - 4TET C78 146 3.564 0.524 2.824 - 4TET C79 147 3.878 0.364 2.955 - 4TET C80 148 4.004 0.418 2.960 - 4TET C81 149 4.118 0.344 2.970 - 4TET C82 150 4.115 0.210 2.959 - 4TET C83 151 3.992 0.142 2.947 - 4TET C84 152 3.872 0.221 2.950 - 4TET C85 153 3.985 -0.007 2.941 - 4TET N4 154 3.943 -0.038 2.803 - 4TET C86 155 3.883 -0.072 3.037 - 4TET C87 156 3.786 0.288 2.655 - 4TET C88 157 3.785 0.178 2.565 - 4TET H58 158 3.455 0.119 2.564 - 4TET H59 159 3.463 0.289 2.748 - 4TET H60 160 3.811 0.562 3.113 - 4TET H61 161 3.490 0.864 3.187 - 4TET H62 162 3.500 0.881 3.013 - 4TET H63 163 3.623 0.952 3.131 - 4TET H64 164 3.465 0.698 2.896 - 4TET H65 165 3.494 0.512 2.742 - 4TET H66 166 4.019 0.524 2.944 - 4TET H67 167 4.214 0.394 2.982 - 4TET H68 168 4.202 0.147 2.974 - 4TET H69 169 3.778 0.169 2.934 - 4TET H70 170 4.079 -0.053 2.971 - 4TET H71 171 3.843 -0.049 2.785 - 4TET H72 172 3.887 -0.180 3.024 - 4TET H73 173 3.780 -0.039 3.024 - 4TET H74 174 3.914 -0.055 3.140 - 4TET H75 175 3.882 0.336 2.671 - 4TET H76 176 3.880 0.159 2.517 - 5CAP C89 177 4.294 1.411 3.099 - 5CAP O9 178 4.205 1.402 2.990 - 5CAP H77 179 4.385 1.358 3.068 - 5CAP H78 180 4.260 1.368 3.194 - 5CAP H79 181 4.319 1.515 3.120 - 6CAP C90 182 4.250 -0.080 2.499 - 6CAP C91 183 4.244 -0.147 2.635 - 6CAP C92 184 4.387 -0.150 2.701 - 6CAP C93 185 4.200 -0.290 2.616 - 6CAP O10 186 4.156 -0.080 2.723 - 6CAP C94 187 4.022 -0.075 2.700 - 6CAP O11 188 3.965 -0.099 2.598 - 6CAP H80 189 4.160 -0.101 2.440 - 6CAP H81 190 4.334 -0.124 2.447 - 6CAP H82 191 4.272 0.027 2.511 - 6CAP H83 192 4.384 -0.221 2.784 - 6CAP H84 193 4.409 -0.051 2.744 - 6CAP H85 194 4.463 -0.173 2.627 - 6CAP H86 195 4.201 -0.337 2.715 - 6CAP H87 196 4.100 -0.291 2.571 - 6CAP H88 197 4.260 -0.343 2.542 - 4.32530 4.32530 4.32530 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 16000.0 - 197 - 1TET C1 1 4.168 1.072 2.979 - 1TET O1 2 4.157 1.070 3.103 - 1TET C2 3 4.060 1.143 2.898 - 1TET C3 4 4.064 1.132 2.756 - 1TET C4 5 3.971 1.201 2.677 - 1TET C5 6 3.876 1.282 2.740 - 1TET C6 7 3.776 1.360 2.664 - 1TET C7 8 3.694 1.304 2.566 - 1TET C8 9 3.610 1.393 2.487 - 1TET C9 10 3.593 1.530 2.531 - 1TET O2 11 3.510 1.615 2.468 - 1TET C10 12 3.526 1.614 2.323 - 1TET C11 13 3.667 1.579 2.638 - 1TET C12 14 3.765 1.499 2.701 - 1TET C13 15 3.691 1.155 2.535 - 1TET C14 16 3.658 1.070 2.639 - 1TET C15 17 3.627 0.940 2.606 - 1TET C16 18 3.651 0.886 2.476 - 1TET C17 19 3.697 0.971 2.376 - 1TET C18 20 3.704 1.110 2.406 - 1TET C19 21 3.755 0.909 2.247 - 1TET N1 22 3.668 0.795 2.209 - 1TET C20 23 3.895 0.857 2.273 - 1TET C21 24 3.865 1.283 2.881 - 1TET C22 25 3.957 1.215 2.959 - 1TET H1 26 4.142 1.080 2.702 - 1TET H2 27 3.984 1.190 2.570 - 1TET H3 28 3.548 1.346 2.411 - 1TET H4 29 3.454 1.546 2.277 - 1TET H5 30 3.629 1.590 2.292 - 1TET H6 31 3.491 1.714 2.296 - 1TET H7 32 3.652 1.681 2.670 - 1TET H8 33 3.818 1.546 2.782 - 1TET H9 34 3.656 1.116 2.738 - 1TET H10 35 3.594 0.871 2.683 - 1TET H11 36 3.659 0.778 2.466 - 1TET H12 37 3.722 1.183 2.327 - 1TET H13 38 3.756 0.988 2.172 - 1TET H14 39 3.580 0.787 2.259 - 1TET H15 40 3.942 0.829 2.178 - 1TET H16 41 3.910 0.771 2.339 - 1TET H17 42 3.957 0.935 2.319 - 1TET H18 43 3.796 1.350 2.930 - 1TET H19 44 3.939 1.218 3.066 - 2TET C23 45 3.664 0.731 2.083 - 2TET O3 46 3.750 0.758 1.999 - 2TET C24 47 3.544 0.657 2.041 - 2TET C25 48 3.552 0.562 1.936 - 2TET C26 49 3.439 0.500 1.885 - 2TET C27 50 3.314 0.527 1.943 - 2TET C28 51 3.195 0.459 1.878 - 2TET C29 52 3.067 0.432 1.950 - 2TET C30 53 2.958 0.387 1.875 - 2TET C31 54 2.952 0.370 1.737 - 2TET O4 55 2.840 0.342 1.663 - 2TET C32 56 2.724 0.286 1.728 - 2TET C33 57 3.075 0.392 1.672 - 2TET C34 58 3.185 0.445 1.741 - 2TET C35 59 3.050 0.454 2.098 - 2TET C36 60 2.940 0.530 2.148 - 2TET C37 61 2.927 0.558 2.284 - 2TET C38 62 3.020 0.509 2.376 - 2TET C39 63 3.125 0.432 2.331 - 2TET C40 64 3.134 0.405 2.192 - 2TET C41 65 3.219 0.364 2.427 - 2TET N2 66 3.356 0.357 2.386 - 2TET C42 67 3.177 0.217 2.443 - 2TET C43 68 3.303 0.624 2.048 - 2TET C44 69 3.423 0.689 2.097 - 2TET H20 70 3.648 0.539 1.890 - 2TET H21 71 3.455 0.417 1.816 - 2TET H22 72 2.870 0.372 1.936 - 2TET H23 73 2.670 0.368 1.777 - 2TET H24 74 2.747 0.206 1.799 - 2TET H25 75 2.658 0.238 1.656 - 2TET H26 76 3.083 0.370 1.566 - 2TET H27 77 3.275 0.474 1.687 - 2TET H28 78 2.877 0.579 2.075 - 2TET H29 79 2.837 0.613 2.315 - 2TET H30 80 3.019 0.536 2.481 - 2TET H31 81 3.216 0.348 2.150 - 2TET H32 82 3.213 0.404 2.529 - 2TET H33 83 3.392 0.274 2.340 - 2TET H34 84 3.070 0.209 2.461 - 2TET H35 85 3.218 0.177 2.536 - 2TET H36 86 3.203 0.160 2.352 - 2TET H37 87 3.212 0.657 2.096 - 2TET H38 88 3.415 0.771 2.166 - 3TET C45 89 3.452 0.457 2.402 - 3TET O5 90 3.432 0.560 2.470 - 3TET C46 91 3.582 0.435 2.337 - 3TET C47 92 3.696 0.495 2.390 - 3TET C48 93 3.820 0.481 2.320 - 3TET C49 94 3.825 0.419 2.193 - 3TET C50 95 3.951 0.408 2.114 - 3TET C51 96 4.002 0.295 2.047 - 3TET C52 97 4.114 0.313 1.975 - 3TET C53 98 4.184 0.435 1.965 - 3TET O6 99 4.299 0.433 1.891 - 3TET C54 100 4.397 0.533 1.914 - 3TET C55 101 4.133 0.549 2.026 - 3TET C56 102 4.016 0.533 2.105 - 3TET C57 103 3.934 0.159 2.052 - 3TET C58 104 3.927 0.091 1.933 - 3TET C59 105 3.869 -0.033 1.929 - 3TET C60 106 3.807 -0.088 2.041 - 3TET C61 107 3.817 -0.021 2.165 - 3TET C62 108 3.880 0.105 2.165 - 3TET C63 109 3.769 -0.098 2.288 - 3TET N3 110 3.761 -0.004 2.403 - 3TET C64 111 3.871 -0.198 2.337 - 3TET C65 112 3.707 0.357 2.147 - 3TET C66 113 3.588 0.359 2.219 - 3TET H39 114 3.688 0.557 2.479 - 3TET H40 115 3.907 0.540 2.349 - 3TET H41 116 4.168 0.234 1.923 - 3TET H42 117 4.400 0.580 2.013 - 3TET H43 118 4.389 0.615 1.842 - 3TET H44 119 4.491 0.483 1.892 - 3TET H45 120 4.179 0.647 2.018 - 3TET H46 121 3.971 0.619 2.155 - 3TET H47 122 3.971 0.134 1.844 - 3TET H48 123 3.868 -0.090 1.837 - 3TET H49 124 3.760 -0.186 2.042 - 3TET H50 125 3.901 0.158 2.258 - 3TET H51 126 3.676 -0.152 2.269 - 3TET H52 127 3.819 -0.032 2.482 - 3TET H53 128 3.905 -0.268 2.260 - 3TET H54 129 3.819 -0.257 2.413 - 3TET H55 130 3.960 -0.151 2.378 - 3TET H56 131 3.701 0.304 2.052 - 3TET H57 132 3.505 0.310 2.170 - 4TET C67 133 3.652 0.077 2.425 - 4TET O7 134 3.554 0.072 2.351 - 4TET C68 135 3.660 0.168 2.537 - 4TET C69 136 3.550 0.189 2.619 - 4TET C70 137 3.555 0.283 2.719 - 4TET C71 138 3.678 0.345 2.750 - 4TET C72 139 3.680 0.451 2.855 - 4TET C73 140 3.771 0.451 2.962 - 4TET C74 141 3.778 0.562 3.051 - 4TET C75 142 3.704 0.677 3.027 - 4TET O8 143 3.719 0.788 3.107 - 4TET C76 144 3.773 0.908 3.057 - 4TET C77 145 3.617 0.676 2.921 - 4TET C78 146 3.603 0.565 2.837 - 4TET C79 147 3.858 0.337 3.002 - 4TET C80 148 3.995 0.358 3.038 - 4TET C81 149 4.080 0.252 3.064 - 4TET C82 150 4.032 0.121 3.049 - 4TET C83 151 3.899 0.095 3.012 - 4TET C84 152 3.814 0.203 2.983 - 4TET C85 153 3.848 -0.045 2.990 - 4TET N4 154 3.820 -0.066 2.848 - 4TET C86 155 3.723 -0.078 3.072 - 4TET C87 156 3.798 0.309 2.682 - 4TET C88 157 3.784 0.224 2.577 - 4TET H58 158 3.458 0.139 2.589 - 4TET H59 159 3.466 0.310 2.774 - 4TET H60 160 3.835 0.559 3.143 - 4TET H61 161 3.882 0.900 3.065 - 4TET H62 162 3.741 0.993 3.117 - 4TET H63 163 3.736 0.925 2.955 - 4TET H64 164 3.564 0.770 2.909 - 4TET H65 165 3.528 0.570 2.760 - 4TET H66 166 4.043 0.453 3.057 - 4TET H67 167 4.182 0.271 3.094 - 4TET H68 168 4.101 0.040 3.069 - 4TET H69 169 3.716 0.180 2.945 - 4TET H70 170 3.921 -0.120 3.021 - 4TET H71 171 3.727 -0.050 2.811 - 4TET H72 172 3.638 -0.014 3.049 - 4TET H73 173 3.750 -0.079 3.178 - 4TET H74 174 3.704 -0.182 3.046 - 4TET H75 175 3.900 0.339 2.705 - 4TET H76 176 3.870 0.196 2.518 - 5CAP C89 177 4.390 0.984 2.986 - 5CAP O9 178 4.278 1.036 2.913 - 5CAP H77 179 4.473 1.056 2.986 - 5CAP H78 180 4.429 0.892 2.941 - 5CAP H79 181 4.365 0.965 3.091 - 6CAP C90 182 4.138 0.059 2.623 - 6CAP C91 183 4.158 -0.066 2.710 - 6CAP C92 184 4.281 -0.043 2.800 - 6CAP C93 185 4.184 -0.184 2.620 - 6CAP O10 186 4.049 -0.098 2.798 - 6CAP C94 187 3.921 -0.084 2.752 - 6CAP O11 188 3.885 -0.109 2.643 - 6CAP H80 189 4.111 0.153 2.675 - 6CAP H81 190 4.067 0.042 2.543 - 6CAP H82 191 4.238 0.081 2.584 - 6CAP H83 192 4.263 0.046 2.862 - 6CAP H84 193 4.371 -0.030 2.739 - 6CAP H85 194 4.303 -0.129 2.864 - 6CAP H86 195 4.206 -0.274 2.679 - 6CAP H87 196 4.096 -0.206 2.557 - 6CAP H88 197 4.264 -0.158 2.551 - 4.33017 4.33017 4.33017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 19400.0 - 197 - 1TET C1 1 4.141 1.353 3.051 - 1TET O1 2 4.182 1.469 3.074 - 1TET C2 3 4.116 1.324 2.911 - 1TET C3 4 4.095 1.195 2.864 - 1TET C4 5 4.046 1.167 2.738 - 1TET C5 6 4.036 1.271 2.640 - 1TET C6 7 4.017 1.254 2.494 - 1TET C7 8 3.902 1.189 2.443 - 1TET C8 9 3.893 1.179 2.306 - 1TET C9 10 3.985 1.241 2.218 - 1TET O2 11 3.975 1.242 2.080 - 1TET C10 12 3.918 1.125 2.020 - 1TET C11 13 4.094 1.312 2.268 - 1TET C12 14 4.112 1.317 2.405 - 1TET C13 15 3.817 1.109 2.532 - 1TET C14 16 3.733 1.168 2.624 - 1TET C15 17 3.637 1.101 2.693 - 1TET C16 18 3.630 0.964 2.668 - 1TET C17 19 3.718 0.889 2.582 - 1TET C18 20 3.813 0.966 2.516 - 1TET C19 21 3.709 0.744 2.543 - 1TET N1 22 3.601 0.719 2.453 - 1TET C20 23 3.701 0.663 2.674 - 1TET C21 24 4.073 1.402 2.680 - 1TET C22 25 4.107 1.423 2.816 - 1TET H1 26 4.110 1.119 2.941 - 1TET H2 27 4.025 1.063 2.716 - 1TET H3 28 3.817 1.111 2.267 - 1TET H4 29 3.967 1.029 2.040 - 1TET H5 30 3.920 1.131 1.911 - 1TET H6 31 3.815 1.105 2.051 - 1TET H7 32 4.151 1.370 2.197 - 1TET H8 33 4.189 1.373 2.457 - 1TET H9 34 3.742 1.274 2.648 - 1TET H10 35 3.567 1.145 2.763 - 1TET H11 36 3.546 0.915 2.717 - 1TET H12 37 3.870 0.927 2.431 - 1TET H13 38 3.803 0.706 2.501 - 1TET H14 39 3.513 0.688 2.492 - 1TET H15 40 3.619 0.709 2.731 - 1TET H16 41 3.793 0.659 2.735 - 1TET H17 42 3.674 0.559 2.655 - 1TET H18 43 4.062 1.485 2.610 - 1TET H19 44 4.125 1.526 2.848 - 2TET C23 45 3.609 0.734 2.317 - 2TET O3 46 3.720 0.767 2.270 - 2TET C24 47 3.495 0.699 2.229 - 2TET C25 48 3.506 0.661 2.097 - 2TET C26 49 3.394 0.624 2.020 - 2TET C27 50 3.263 0.637 2.076 - 2TET C28 51 3.145 0.610 1.987 - 2TET C29 52 3.026 0.540 2.034 - 2TET C30 53 2.921 0.528 1.943 - 2TET C31 54 2.925 0.576 1.813 - 2TET O4 55 2.827 0.564 1.713 - 2TET C32 56 2.702 0.514 1.742 - 2TET C33 57 3.042 0.642 1.772 - 2TET C34 58 3.146 0.664 1.859 - 2TET C35 59 3.014 0.482 2.166 - 2TET C36 60 2.908 0.512 2.247 - 2TET C37 61 2.898 0.449 2.374 - 2TET C38 62 2.999 0.360 2.418 - 2TET C39 63 3.108 0.336 2.334 - 2TET C40 64 3.114 0.395 2.204 - 2TET C41 65 3.205 0.228 2.380 - 2TET N2 66 3.334 0.252 2.313 - 2TET C42 67 3.154 0.086 2.350 - 2TET C43 68 3.251 0.680 2.209 - 2TET C44 69 3.362 0.708 2.281 - 2TET H20 70 3.599 0.662 2.042 - 2TET H21 71 3.399 0.586 1.919 - 2TET H22 72 2.829 0.480 1.977 - 2TET H23 73 2.701 0.419 1.796 - 2TET H24 74 2.643 0.512 1.650 - 2TET H25 75 2.654 0.589 1.808 - 2TET H26 76 3.062 0.679 1.671 - 2TET H27 77 3.237 0.714 1.828 - 2TET H28 78 2.827 0.575 2.210 - 2TET H29 79 2.816 0.463 2.444 - 2TET H30 80 3.000 0.317 2.518 - 2TET H31 81 3.200 0.375 2.141 - 2TET H32 82 3.216 0.234 2.490 - 2TET H33 83 3.360 0.180 2.247 - 2TET H34 84 3.217 0.013 2.404 - 2TET H35 85 3.172 0.063 2.245 - 2TET H36 86 3.048 0.077 2.377 - 2TET H37 87 3.160 0.673 2.266 - 2TET H38 88 3.359 0.742 2.384 - 3TET C45 89 3.426 0.349 2.346 - 3TET O5 90 3.397 0.423 2.436 - 3TET C46 91 3.551 0.365 2.283 - 3TET C47 92 3.659 0.421 2.344 - 3TET C48 93 3.775 0.443 2.273 - 3TET C49 94 3.787 0.401 2.140 - 3TET C50 95 3.915 0.419 2.067 - 3TET C51 96 3.981 0.318 1.993 - 3TET C52 97 4.099 0.352 1.931 - 3TET C53 98 4.148 0.477 1.925 - 3TET O6 99 4.262 0.485 1.847 - 3TET C54 100 4.255 0.589 1.752 - 3TET C55 101 4.084 0.578 2.002 - 3TET C56 102 3.965 0.545 2.064 - 3TET C57 103 3.942 0.171 1.996 - 3TET C58 104 3.931 0.103 1.877 - 3TET C59 105 3.881 -0.028 1.885 - 3TET C60 106 3.866 -0.094 2.004 - 3TET C61 107 3.885 -0.027 2.125 - 3TET C62 108 3.927 0.105 2.119 - 3TET C63 109 3.858 -0.100 2.251 - 3TET N3 110 3.806 -0.014 2.362 - 3TET C64 111 3.988 -0.160 2.290 - 3TET C65 112 3.676 0.339 2.077 - 3TET C66 113 3.563 0.325 2.152 - 3TET H39 114 3.651 0.456 2.447 - 3TET H40 115 3.859 0.494 2.318 - 3TET H41 116 4.152 0.270 1.882 - 3TET H42 117 4.352 0.601 1.703 - 3TET H43 118 4.231 0.685 1.799 - 3TET H44 119 4.175 0.570 1.680 - 3TET H45 120 4.125 0.677 2.002 - 3TET H46 121 3.908 0.617 2.120 - 3TET H47 122 3.933 0.149 1.778 - 3TET H48 123 3.870 -0.083 1.792 - 3TET H49 124 3.840 -0.199 2.011 - 3TET H50 125 3.946 0.155 2.213 - 3TET H51 126 3.785 -0.179 2.233 - 3TET H52 127 3.878 0.031 2.417 - 3TET H53 128 4.059 -0.080 2.312 - 3TET H54 129 4.026 -0.231 2.216 - 3TET H55 130 3.975 -0.217 2.383 - 3TET H56 131 3.672 0.302 1.976 - 3TET H57 132 3.475 0.288 2.099 - 4TET C67 133 3.676 0.015 2.393 - 4TET O7 134 3.583 -0.030 2.323 - 4TET C68 135 3.649 0.106 2.506 - 4TET C69 136 3.522 0.107 2.565 - 4TET C70 137 3.499 0.183 2.682 - 4TET C71 138 3.591 0.271 2.732 - 4TET C72 139 3.557 0.346 2.855 - 4TET C73 140 3.648 0.378 2.955 - 4TET C74 141 3.612 0.466 3.061 - 4TET C75 142 3.481 0.517 3.067 - 4TET O8 143 3.461 0.609 3.168 - 4TET C76 144 3.352 0.702 3.167 - 4TET C77 145 3.394 0.480 2.971 - 4TET C78 146 3.428 0.400 2.865 - 4TET C79 147 3.784 0.320 2.973 - 4TET C80 148 3.894 0.409 2.984 - 4TET C81 149 4.023 0.368 3.011 - 4TET C82 150 4.047 0.232 3.013 - 4TET C83 151 3.942 0.140 2.989 - 4TET C84 152 3.809 0.184 2.962 - 4TET C85 153 3.977 -0.011 2.973 - 4TET N4 154 3.957 -0.044 2.830 - 4TET C86 155 3.905 -0.099 3.079 - 4TET C87 156 3.715 0.273 2.671 - 4TET C88 157 3.744 0.194 2.559 - 4TET H58 158 3.441 0.036 2.545 - 4TET H59 159 3.402 0.168 2.729 - 4TET H60 160 3.676 0.490 3.145 - 4TET H61 161 3.340 0.749 3.069 - 4TET H62 162 3.376 0.788 3.231 - 4TET H63 163 3.260 0.652 3.195 - 4TET H64 164 3.292 0.519 2.976 - 4TET H65 165 3.350 0.376 2.795 - 4TET H66 166 3.879 0.517 2.990 - 4TET H67 167 4.108 0.434 3.024 - 4TET H68 168 4.150 0.201 3.031 - 4TET H69 169 3.724 0.117 2.948 - 4TET H70 170 4.083 -0.031 2.984 - 4TET H71 171 3.863 -0.063 2.796 - 4TET H72 172 3.944 -0.075 3.178 - 4TET H73 173 3.933 -0.201 3.052 - 4TET H74 174 3.797 -0.087 3.073 - 4TET H75 175 3.790 0.340 2.712 - 4TET H76 176 3.846 0.206 2.524 - 5CAP C89 177 4.097 1.309 3.277 - 5CAP O9 178 4.119 1.262 3.143 - 5CAP H77 179 4.049 1.232 3.337 - 5CAP H78 180 4.033 1.398 3.275 - 5CAP H79 181 4.195 1.336 3.317 - 6CAP C90 182 4.147 0.209 2.552 - 6CAP C91 183 4.224 0.104 2.631 - 6CAP C92 184 4.343 0.176 2.692 - 6CAP C93 185 4.265 -0.006 2.541 - 6CAP O10 186 4.150 0.052 2.747 - 6CAP C94 187 4.027 0.000 2.725 - 6CAP O11 188 3.966 -0.019 2.618 - 6CAP H80 189 4.106 0.170 2.458 - 6CAP H81 190 4.204 0.297 2.520 - 6CAP H82 191 4.061 0.245 2.611 - 6CAP H83 192 4.422 0.189 2.618 - 6CAP H84 193 4.389 0.119 2.772 - 6CAP H85 194 4.319 0.277 2.727 - 6CAP H86 195 4.323 0.037 2.459 - 6CAP H87 196 4.335 -0.068 2.598 - 6CAP H88 197 4.183 -0.066 2.501 - 4.32073 4.32073 4.32073 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20400.0 - 197 - 1TET C1 1 3.566 1.643 2.854 - 1TET O1 2 3.532 1.752 2.810 - 1TET C2 3 3.689 1.578 2.791 - 1TET C3 4 3.709 1.440 2.807 - 1TET C4 5 3.812 1.380 2.741 - 1TET C5 6 3.895 1.450 2.652 - 1TET C6 7 3.998 1.377 2.583 - 1TET C7 8 3.977 1.256 2.510 - 1TET C8 9 4.095 1.203 2.444 - 1TET C9 10 4.222 1.257 2.462 - 1TET O2 11 4.340 1.205 2.409 - 1TET C10 12 4.325 1.124 2.290 - 1TET C11 13 4.243 1.366 2.547 - 1TET C12 14 4.126 1.429 2.604 - 1TET C13 15 3.853 1.192 2.474 - 1TET C14 16 3.734 1.263 2.440 - 1TET C15 17 3.619 1.199 2.405 - 1TET C16 18 3.610 1.058 2.408 - 1TET C17 19 3.723 0.981 2.438 - 1TET C18 20 3.842 1.048 2.471 - 1TET C19 21 3.721 0.831 2.436 - 1TET N1 22 3.601 0.777 2.376 - 1TET C20 23 3.724 0.782 2.576 - 1TET C21 24 3.870 1.582 2.636 - 1TET C22 25 3.772 1.653 2.705 - 1TET H1 26 3.636 1.384 2.867 - 1TET H2 27 3.823 1.273 2.756 - 1TET H3 28 4.083 1.114 2.384 - 1TET H4 29 4.423 1.097 2.247 - 1TET H5 30 4.266 1.178 2.216 - 1TET H6 31 4.281 1.027 2.318 - 1TET H7 32 4.347 1.392 2.561 - 1TET H8 33 4.137 1.510 2.676 - 1TET H9 34 3.739 1.371 2.430 - 1TET H10 35 3.534 1.263 2.382 - 1TET H11 36 3.516 1.006 2.395 - 1TET H12 37 3.935 0.993 2.490 - 1TET H13 38 3.809 0.792 2.385 - 1TET H14 39 3.538 0.726 2.437 - 1TET H15 40 3.686 0.859 2.645 - 1TET H16 41 3.827 0.762 2.607 - 1TET H17 42 3.678 0.685 2.592 - 1TET H18 43 3.932 1.627 2.559 - 1TET H19 44 3.757 1.759 2.684 - 2TET C23 45 3.585 0.745 2.242 - 2TET O3 46 3.674 0.764 2.161 - 2TET C24 47 3.451 0.688 2.203 - 2TET C25 48 3.433 0.619 2.085 - 2TET C26 49 3.308 0.582 2.034 - 2TET C27 50 3.194 0.602 2.114 - 2TET C28 51 3.058 0.560 2.069 - 2TET C29 52 2.968 0.484 2.152 - 2TET C30 53 2.835 0.456 2.104 - 2TET C31 54 2.788 0.497 1.980 - 2TET O4 55 2.660 0.464 1.944 - 2TET C32 56 2.593 0.550 1.849 - 2TET C33 57 2.877 0.573 1.902 - 2TET C34 58 3.007 0.608 1.946 - 2TET C35 59 3.006 0.437 2.286 - 2TET C36 60 2.920 0.459 2.394 - 2TET C37 61 2.950 0.408 2.518 - 2TET C38 62 3.067 0.333 2.539 - 2TET C39 63 3.161 0.318 2.435 - 2TET C40 64 3.119 0.355 2.302 - 2TET C41 65 3.287 0.249 2.455 - 2TET N2 66 3.401 0.283 2.372 - 2TET C42 67 3.255 0.103 2.435 - 2TET C43 68 3.212 0.674 2.231 - 2TET C44 69 3.337 0.718 2.275 - 2TET H20 70 3.521 0.597 2.025 - 2TET H21 71 3.310 0.530 1.938 - 2TET H22 72 2.775 0.388 2.163 - 2TET H23 73 2.606 0.654 1.877 - 2TET H24 74 2.485 0.531 1.850 - 2TET H25 75 2.630 0.529 1.748 - 2TET H26 76 2.849 0.608 1.803 - 2TET H27 77 3.067 0.677 1.888 - 2TET H28 78 2.830 0.518 2.379 - 2TET H29 79 2.881 0.434 2.598 - 2TET H30 80 3.100 0.293 2.635 - 2TET H31 81 3.175 0.328 2.213 - 2TET H32 82 3.309 0.269 2.561 - 2TET H33 83 3.430 0.221 2.297 - 2TET H34 84 3.347 0.045 2.454 - 2TET H35 85 3.220 0.083 2.334 - 2TET H36 86 3.179 0.072 2.508 - 2TET H37 87 3.126 0.702 2.291 - 2TET H38 88 3.335 0.775 2.367 - 3TET C45 89 3.484 0.385 2.404 - 3TET O5 90 3.464 0.457 2.503 - 3TET C46 91 3.599 0.406 2.314 - 3TET C47 92 3.719 0.459 2.363 - 3TET C48 93 3.834 0.467 2.280 - 3TET C49 94 3.827 0.428 2.145 - 3TET C50 95 3.941 0.450 2.050 - 3TET C51 96 3.985 0.356 1.952 - 3TET C52 97 4.087 0.386 1.863 - 3TET C53 98 4.143 0.508 1.860 - 3TET O6 99 4.233 0.550 1.764 - 3TET C54 100 4.350 0.474 1.749 - 3TET C55 101 4.101 0.604 1.955 - 3TET C56 102 4.009 0.571 2.047 - 3TET C57 103 3.940 0.223 1.950 - 3TET C58 104 3.906 0.154 1.834 - 3TET C59 105 3.886 0.015 1.837 - 3TET C60 106 3.896 -0.058 1.956 - 3TET C61 107 3.917 0.008 2.077 - 3TET C62 108 3.942 0.150 2.068 - 3TET C63 109 3.940 -0.067 2.210 - 3TET N3 110 3.924 0.030 2.315 - 3TET C64 111 4.085 -0.117 2.218 - 3TET C65 112 3.708 0.381 2.094 - 3TET C66 113 3.596 0.368 2.176 - 3TET H39 114 3.732 0.485 2.468 - 3TET H40 115 3.924 0.510 2.322 - 3TET H41 116 4.123 0.319 1.785 - 3TET H42 117 4.371 0.405 1.830 - 3TET H43 118 4.435 0.543 1.752 - 3TET H44 119 4.352 0.412 1.659 - 3TET H45 120 4.145 0.702 1.942 - 3TET H46 121 3.981 0.649 2.118 - 3TET H47 122 3.912 0.202 1.736 - 3TET H48 123 3.862 -0.042 1.748 - 3TET H49 124 3.893 -0.165 1.954 - 3TET H50 125 3.971 0.208 2.156 - 3TET H51 126 3.863 -0.145 2.226 - 3TET H52 127 3.989 0.028 2.393 - 3TET H53 128 4.116 -0.177 2.132 - 3TET H54 129 4.094 -0.179 2.308 - 3TET H55 130 4.157 -0.035 2.224 - 3TET H56 131 3.696 0.362 1.986 - 3TET H57 132 3.500 0.339 2.133 - 4TET C67 133 3.801 0.072 2.366 - 4TET O7 134 3.699 0.051 2.303 - 4TET C68 135 3.794 0.157 2.493 - 4TET C69 136 3.667 0.179 2.548 - 4TET C70 137 3.659 0.253 2.662 - 4TET C71 138 3.769 0.319 2.724 - 4TET C72 139 3.749 0.417 2.834 - 4TET C73 140 3.832 0.414 2.948 - 4TET C74 141 3.808 0.498 3.054 - 4TET C75 142 3.715 0.600 3.043 - 4TET O8 143 3.699 0.682 3.150 - 4TET C76 144 3.571 0.730 3.187 - 4TET C77 145 3.634 0.612 2.927 - 4TET C78 146 3.648 0.517 2.825 - 4TET C79 147 3.945 0.321 2.965 - 4TET C80 148 4.076 0.361 2.998 - 4TET C81 149 4.168 0.262 3.030 - 4TET C82 150 4.144 0.133 3.007 - 4TET C83 151 4.010 0.093 2.965 - 4TET C84 152 3.913 0.190 2.951 - 4TET C85 153 3.983 -0.045 2.922 - 4TET N4 154 3.969 -0.045 2.776 - 4TET C86 155 3.867 -0.102 2.991 - 4TET C87 156 3.895 0.302 2.658 - 4TET C88 157 3.909 0.222 2.544 - 4TET H58 158 3.582 0.133 2.502 - 4TET H59 159 3.563 0.279 2.707 - 4TET H60 160 3.862 0.485 3.147 - 4TET H61 161 3.524 0.804 3.120 - 4TET H62 162 3.587 0.772 3.287 - 4TET H63 163 3.496 0.652 3.199 - 4TET H64 164 3.568 0.698 2.915 - 4TET H65 165 3.598 0.519 2.729 - 4TET H66 166 4.110 0.463 3.013 - 4TET H67 167 4.266 0.282 3.071 - 4TET H68 168 4.227 0.066 3.024 - 4TET H69 169 3.816 0.156 2.917 - 4TET H70 170 4.072 -0.107 2.941 - 4TET H71 171 3.966 0.051 2.740 - 4TET H72 172 3.884 -0.097 3.099 - 4TET H73 173 3.863 -0.207 2.963 - 4TET H74 174 3.773 -0.054 2.966 - 4TET H75 175 3.977 0.361 2.697 - 4TET H76 176 4.008 0.221 2.499 - 5CAP C89 177 3.406 1.642 3.029 - 5CAP O9 178 3.514 1.581 2.963 - 5CAP H77 179 3.435 1.735 3.081 - 5CAP H78 180 3.368 1.577 3.108 - 5CAP H79 181 3.317 1.654 2.967 - 6CAP C90 182 4.193 -0.387 2.591 - 6CAP C91 183 4.044 -0.377 2.647 - 6CAP C92 184 4.024 -0.488 2.751 - 6CAP C93 185 3.938 -0.382 2.533 - 6CAP O10 186 4.021 -0.268 2.736 - 6CAP C94 187 4.014 -0.142 2.694 - 6CAP O11 188 4.032 -0.098 2.579 - 6CAP H80 189 4.265 -0.424 2.664 - 6CAP H81 190 4.219 -0.286 2.557 - 6CAP H82 191 4.189 -0.458 2.508 - 6CAP H83 192 4.058 -0.583 2.706 - 6CAP H84 193 3.919 -0.507 2.765 - 6CAP H85 194 4.074 -0.464 2.845 - 6CAP H86 195 3.839 -0.369 2.578 - 6CAP H87 196 3.953 -0.307 2.455 - 6CAP H88 197 3.941 -0.478 2.481 - 4.31630 4.31630 4.31630 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20600.0 - 197 - 1TET C1 1 3.766 1.380 3.122 - 1TET O1 2 3.793 1.488 3.181 - 1TET C2 3 3.834 1.365 2.994 - 1TET C3 4 3.850 1.238 2.943 - 1TET C4 5 3.911 1.223 2.816 - 1TET C5 6 3.964 1.334 2.744 - 1TET C6 7 4.034 1.306 2.616 - 1TET C7 8 3.985 1.221 2.511 - 1TET C8 9 4.059 1.200 2.398 - 1TET C9 10 4.184 1.267 2.385 - 1TET O2 11 4.259 1.239 2.274 - 1TET C10 12 4.367 1.328 2.238 - 1TET C11 13 4.232 1.352 2.485 - 1TET C12 14 4.154 1.374 2.599 - 1TET C13 15 3.858 1.151 2.512 - 1TET C14 16 3.740 1.219 2.539 - 1TET C15 17 3.617 1.157 2.534 - 1TET C16 18 3.607 1.020 2.504 - 1TET C17 19 3.723 0.948 2.477 - 1TET C18 20 3.850 1.013 2.489 - 1TET C19 21 3.721 0.799 2.445 - 1TET N1 22 3.604 0.767 2.364 - 1TET C20 23 3.711 0.720 2.584 - 1TET C21 24 3.952 1.462 2.803 - 1TET C22 25 3.890 1.477 2.924 - 1TET H1 26 3.813 1.157 3.005 - 1TET H2 27 3.915 1.125 2.771 - 1TET H3 28 4.037 1.129 2.320 - 1TET H4 29 4.332 1.431 2.246 - 1TET H5 30 4.397 1.306 2.135 - 1TET H6 31 4.456 1.328 2.304 - 1TET H7 32 4.329 1.402 2.484 - 1TET H8 33 4.188 1.439 2.678 - 1TET H9 34 3.737 1.326 2.563 - 1TET H10 35 3.525 1.208 2.563 - 1TET H11 36 3.511 0.969 2.498 - 1TET H12 37 3.943 0.963 2.466 - 1TET H13 38 3.818 0.768 2.407 - 1TET H14 39 3.522 0.723 2.407 - 1TET H15 40 3.788 0.764 2.647 - 1TET H16 41 3.724 0.612 2.566 - 1TET H17 42 3.616 0.730 2.636 - 1TET H18 43 4.002 1.546 2.756 - 1TET H19 44 3.882 1.576 2.968 - 2TET C23 45 3.605 0.754 2.231 - 2TET O3 46 3.701 0.790 2.164 - 2TET C24 47 3.479 0.720 2.168 - 2TET C25 48 3.482 0.651 2.048 - 2TET C26 49 3.362 0.612 1.987 - 2TET C27 50 3.241 0.636 2.045 - 2TET C28 51 3.114 0.582 1.988 - 2TET C29 52 3.012 0.512 2.059 - 2TET C30 53 2.909 0.456 1.985 - 2TET C31 54 2.892 0.483 1.849 - 2TET O4 55 2.798 0.414 1.777 - 2TET C32 56 2.713 0.315 1.838 - 2TET C33 57 2.991 0.553 1.784 - 2TET C34 58 3.104 0.598 1.849 - 2TET C35 59 3.016 0.493 2.205 - 2TET C36 60 2.898 0.498 2.279 - 2TET C37 61 2.894 0.470 2.416 - 2TET C38 62 3.007 0.410 2.474 - 2TET C39 63 3.125 0.385 2.396 - 2TET C40 64 3.128 0.433 2.266 - 2TET C41 65 3.243 0.307 2.464 - 2TET N2 66 3.360 0.297 2.380 - 2TET C42 67 3.196 0.169 2.495 - 2TET C43 68 3.233 0.700 2.166 - 2TET C44 69 3.352 0.751 2.219 - 2TET H20 70 3.573 0.617 1.998 - 2TET H21 71 3.358 0.544 1.903 - 2TET H22 72 2.840 0.389 2.033 - 2TET H23 73 2.630 0.292 1.771 - 2TET H24 74 2.664 0.350 1.929 - 2TET H25 75 2.769 0.223 1.859 - 2TET H26 76 2.981 0.581 1.680 - 2TET H27 77 3.177 0.653 1.792 - 2TET H28 78 2.810 0.531 2.226 - 2TET H29 79 2.801 0.485 2.471 - 2TET H30 80 2.997 0.379 2.577 - 2TET H31 81 3.218 0.415 2.209 - 2TET H32 82 3.271 0.351 2.560 - 2TET H33 83 3.370 0.219 2.316 - 2TET H34 84 3.284 0.104 2.504 - 2TET H35 85 3.130 0.134 2.414 - 2TET H36 86 3.154 0.168 2.595 - 2TET H37 87 3.139 0.724 2.216 - 2TET H38 88 3.358 0.812 2.309 - 3TET C45 89 3.460 0.393 2.378 - 3TET O5 90 3.463 0.489 2.455 - 3TET C46 91 3.555 0.378 2.272 - 3TET C47 92 3.672 0.451 2.275 - 3TET C48 93 3.769 0.447 2.178 - 3TET C49 94 3.750 0.368 2.065 - 3TET C50 95 3.849 0.371 1.959 - 3TET C51 96 3.887 0.261 1.884 - 3TET C52 97 3.977 0.280 1.773 - 3TET C53 98 4.017 0.414 1.730 - 3TET O6 99 4.107 0.445 1.629 - 3TET C54 100 4.170 0.334 1.561 - 3TET C55 101 3.967 0.520 1.798 - 3TET C56 102 3.888 0.496 1.905 - 3TET C57 103 3.862 0.121 1.934 - 3TET C58 104 3.819 0.028 1.842 - 3TET C59 105 3.797 -0.106 1.886 - 3TET C60 106 3.813 -0.143 2.016 - 3TET C61 107 3.855 -0.052 2.111 - 3TET C62 108 3.883 0.081 2.069 - 3TET C63 109 3.875 -0.099 2.253 - 3TET N3 110 3.857 0.002 2.355 - 3TET C64 111 4.016 -0.147 2.271 - 3TET C65 112 3.627 0.294 2.047 - 3TET C66 113 3.538 0.294 2.153 - 3TET H39 114 3.698 0.524 2.352 - 3TET H40 115 3.865 0.498 2.186 - 3TET H41 116 4.012 0.188 1.726 - 3TET H42 117 4.210 0.378 1.469 - 3TET H43 118 4.101 0.251 1.545 - 3TET H44 119 4.257 0.309 1.622 - 3TET H45 120 3.992 0.620 1.765 - 3TET H46 121 3.858 0.584 1.960 - 3TET H47 122 3.803 0.055 1.738 - 3TET H48 123 3.764 -0.178 1.812 - 3TET H49 124 3.797 -0.243 2.055 - 3TET H50 125 3.909 0.154 2.146 - 3TET H51 126 3.803 -0.178 2.280 - 3TET H52 127 3.935 0.021 2.416 - 3TET H53 128 4.045 -0.226 2.201 - 3TET H54 129 4.035 -0.193 2.367 - 3TET H55 130 4.090 -0.066 2.262 - 3TET H56 131 3.607 0.243 1.954 - 3TET H57 132 3.447 0.236 2.139 - 4TET C67 133 3.732 0.051 2.391 - 4TET O7 134 3.634 0.008 2.338 - 4TET C68 135 3.712 0.145 2.503 - 4TET C69 136 3.588 0.155 2.572 - 4TET C70 137 3.562 0.240 2.677 - 4TET C71 138 3.661 0.329 2.715 - 4TET C72 139 3.637 0.427 2.822 - 4TET C73 140 3.716 0.444 2.937 - 4TET C74 141 3.671 0.532 3.037 - 4TET C75 142 3.553 0.596 3.031 - 4TET O8 143 3.523 0.676 3.137 - 4TET C76 144 3.393 0.738 3.133 - 4TET C77 145 3.476 0.581 2.916 - 4TET C78 146 3.521 0.503 2.813 - 4TET C79 147 3.837 0.364 2.965 - 4TET C80 148 3.957 0.432 3.009 - 4TET C81 149 4.074 0.354 3.023 - 4TET C82 150 4.072 0.217 3.002 - 4TET C83 151 3.959 0.153 2.960 - 4TET C84 152 3.845 0.227 2.937 - 4TET C85 153 3.965 0.001 2.932 - 4TET N4 154 3.965 -0.017 2.789 - 4TET C86 155 3.852 -0.078 3.003 - 4TET C87 156 3.789 0.320 2.654 - 4TET C88 157 3.815 0.229 2.547 - 4TET H58 158 3.509 0.086 2.547 - 4TET H59 159 3.460 0.241 2.716 - 4TET H60 160 3.728 0.551 3.127 - 4TET H61 161 3.373 0.782 3.035 - 4TET H62 162 3.395 0.813 3.213 - 4TET H63 163 3.309 0.669 3.148 - 4TET H64 164 3.383 0.632 2.895 - 4TET H65 165 3.469 0.507 2.718 - 4TET H66 166 3.962 0.540 3.021 - 4TET H67 167 4.168 0.397 3.054 - 4TET H68 168 4.161 0.157 3.020 - 4TET H69 169 3.756 0.180 2.898 - 4TET H70 170 4.056 -0.047 2.973 - 4TET H71 171 3.875 -0.006 2.744 - 4TET H72 172 3.864 -0.186 2.992 - 4TET H73 173 3.753 -0.056 2.959 - 4TET H74 174 3.845 -0.062 3.112 - 4TET H75 175 3.863 0.394 2.681 - 4TET H76 176 3.909 0.236 2.494 - 5CAP C89 177 3.608 1.303 3.290 - 5CAP O9 178 3.680 1.280 3.167 - 5CAP H77 179 3.539 1.222 3.312 - 5CAP H78 180 3.558 1.400 3.283 - 5CAP H79 181 3.679 1.311 3.373 - 6CAP C90 182 4.341 0.131 2.645 - 6CAP C91 183 4.320 -0.013 2.691 - 6CAP C92 184 4.436 -0.042 2.793 - 6CAP C93 185 4.340 -0.109 2.575 - 6CAP O10 186 4.199 -0.034 2.770 - 6CAP C94 187 4.077 -0.004 2.713 - 6CAP O11 188 4.054 0.009 2.593 - 6CAP H80 189 4.337 0.200 2.730 - 6CAP H81 190 4.268 0.162 2.570 - 6CAP H82 191 4.441 0.151 2.605 - 6CAP H83 192 4.429 0.030 2.874 - 6CAP H84 193 4.532 -0.025 2.743 - 6CAP H85 194 4.441 -0.144 2.832 - 6CAP H86 195 4.251 -0.109 2.511 - 6CAP H87 196 4.425 -0.090 2.509 - 6CAP H88 197 4.351 -0.211 2.612 - 4.32614 4.32614 4.32614 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20800.0 - 197 - 1TET C1 1 3.991 1.367 3.142 - 1TET O1 2 3.944 1.439 3.234 - 1TET C2 3 3.937 1.383 3.004 - 1TET C3 4 3.994 1.299 2.906 - 1TET C4 5 3.934 1.298 2.781 - 1TET C5 6 3.828 1.382 2.745 - 1TET C6 7 3.778 1.384 2.604 - 1TET C7 8 3.751 1.268 2.524 - 1TET C8 9 3.695 1.285 2.400 - 1TET C9 10 3.676 1.407 2.341 - 1TET O2 11 3.616 1.396 2.215 - 1TET C10 12 3.536 1.504 2.168 - 1TET C11 13 3.717 1.525 2.412 - 1TET C12 14 3.764 1.509 2.545 - 1TET C13 15 3.757 1.126 2.576 - 1TET C14 16 3.697 1.097 2.698 - 1TET C15 17 3.687 0.966 2.744 - 1TET C16 18 3.738 0.856 2.668 - 1TET C17 19 3.788 0.882 2.533 - 1TET C18 20 3.796 1.017 2.494 - 1TET C19 21 3.819 0.767 2.445 - 1TET N1 22 3.706 0.727 2.366 - 1TET C20 23 3.874 0.638 2.519 - 1TET C21 24 3.777 1.468 2.847 - 1TET C22 25 3.825 1.464 2.978 - 1TET H1 26 4.080 1.238 2.927 - 1TET H2 27 3.976 1.229 2.709 - 1TET H3 28 3.659 1.201 2.343 - 1TET H4 29 3.476 1.547 2.249 - 1TET H5 30 3.471 1.484 2.081 - 1TET H6 31 3.607 1.580 2.134 - 1TET H7 32 3.704 1.628 2.378 - 1TET H8 33 3.803 1.597 2.595 - 1TET H9 34 3.648 1.167 2.765 - 1TET H10 35 3.647 0.947 2.844 - 1TET H11 36 3.719 0.759 2.712 - 1TET H12 37 3.830 1.030 2.391 - 1TET H13 38 3.899 0.795 2.376 - 1TET H14 39 3.614 0.731 2.410 - 1TET H15 40 3.796 0.610 2.590 - 1TET H16 41 3.964 0.664 2.575 - 1TET H17 42 3.906 0.562 2.447 - 1TET H18 43 3.694 1.534 2.827 - 1TET H19 44 3.771 1.515 3.058 - 2TET C23 45 3.698 0.720 2.228 - 2TET O3 46 3.799 0.728 2.157 - 2TET C24 47 3.572 0.711 2.152 - 2TET C25 48 3.564 0.672 2.023 - 2TET C26 49 3.439 0.655 1.959 - 2TET C27 50 3.318 0.683 2.027 - 2TET C28 51 3.192 0.665 1.958 - 2TET C29 52 3.076 0.605 2.013 - 2TET C30 53 2.956 0.600 1.936 - 2TET C31 54 2.950 0.640 1.802 - 2TET O4 55 2.848 0.627 1.713 - 2TET C32 56 2.763 0.515 1.731 - 2TET C33 57 3.065 0.707 1.756 - 2TET C34 58 3.177 0.721 1.830 - 2TET C35 59 3.074 0.556 2.151 - 2TET C36 60 2.984 0.610 2.248 - 2TET C37 61 2.980 0.561 2.382 - 2TET C38 62 3.065 0.459 2.413 - 2TET C39 63 3.147 0.394 2.313 - 2TET C40 64 3.154 0.448 2.188 - 2TET C41 65 3.228 0.275 2.362 - 2TET N2 66 3.355 0.275 2.291 - 2TET C42 67 3.149 0.154 2.333 - 2TET C43 68 3.333 0.722 2.163 - 2TET C44 69 3.456 0.742 2.224 - 2TET H20 70 3.657 0.648 1.972 - 2TET H21 71 3.435 0.606 1.862 - 2TET H22 72 2.876 0.544 1.986 - 2TET H23 73 2.828 0.428 1.721 - 2TET H24 74 2.689 0.508 1.650 - 2TET H25 75 2.712 0.516 1.826 - 2TET H26 76 3.061 0.749 1.656 - 2TET H27 77 3.257 0.784 1.790 - 2TET H28 78 2.914 0.690 2.229 - 2TET H29 79 2.916 0.607 2.457 - 2TET H30 80 3.069 0.418 2.513 - 2TET H31 81 3.217 0.404 2.111 - 2TET H32 82 3.245 0.284 2.469 - 2TET H33 83 3.378 0.188 2.243 - 2TET H34 84 3.200 0.064 2.367 - 2TET H35 85 3.106 0.146 2.233 - 2TET H36 86 3.059 0.155 2.395 - 2TET H37 87 3.245 0.735 2.226 - 2TET H38 88 3.457 0.777 2.328 - 3TET C45 89 3.460 0.363 2.316 - 3TET O5 90 3.445 0.434 2.415 - 3TET C46 91 3.587 0.354 2.235 - 3TET C47 92 3.713 0.384 2.289 - 3TET C48 93 3.828 0.377 2.208 - 3TET C49 94 3.814 0.323 2.078 - 3TET C50 95 3.936 0.315 1.993 - 3TET C51 96 3.986 0.192 1.949 - 3TET C52 97 4.088 0.190 1.852 - 3TET C53 98 4.143 0.310 1.805 - 3TET O6 99 4.249 0.317 1.717 - 3TET C54 100 4.255 0.220 1.613 - 3TET C55 101 4.096 0.430 1.861 - 3TET C56 102 3.991 0.438 1.949 - 3TET C57 103 3.933 0.060 1.989 - 3TET C58 104 3.910 -0.031 1.883 - 3TET C59 105 3.854 -0.155 1.911 - 3TET C60 106 3.835 -0.194 2.046 - 3TET C61 107 3.851 -0.104 2.146 - 3TET C62 108 3.905 0.025 2.122 - 3TET C63 109 3.808 -0.146 2.285 - 3TET N3 110 3.796 -0.031 2.383 - 3TET C64 111 3.916 -0.236 2.347 - 3TET C65 112 3.690 0.298 2.023 - 3TET C66 113 3.580 0.312 2.102 - 3TET H39 114 3.713 0.410 2.395 - 3TET H40 115 3.924 0.401 2.254 - 3TET H41 116 4.136 0.100 1.814 - 3TET H42 117 4.160 0.221 1.558 - 3TET H43 118 4.279 0.121 1.655 - 3TET H44 119 4.329 0.253 1.542 - 3TET H45 120 4.152 0.518 1.830 - 3TET H46 121 3.953 0.535 1.976 - 3TET H47 122 3.925 0.002 1.781 - 3TET H48 123 3.840 -0.231 1.834 - 3TET H49 124 3.800 -0.292 2.076 - 3TET H50 125 3.923 0.102 2.197 - 3TET H51 126 3.711 -0.194 2.274 - 3TET H52 127 3.878 -0.007 2.438 - 3TET H53 128 3.935 -0.329 2.292 - 3TET H54 129 3.878 -0.270 2.444 - 3TET H55 130 4.010 -0.184 2.363 - 3TET H56 131 3.680 0.261 1.922 - 3TET H57 132 3.482 0.288 2.063 - 4TET C67 133 3.681 0.033 2.412 - 4TET O7 134 3.585 0.016 2.333 - 4TET C68 135 3.674 0.138 2.527 - 4TET C69 136 3.550 0.170 2.586 - 4TET C70 137 3.549 0.266 2.693 - 4TET C71 138 3.668 0.328 2.734 - 4TET C72 139 3.667 0.439 2.832 - 4TET C73 140 3.764 0.449 2.939 - 4TET C74 141 3.745 0.554 3.030 - 4TET C75 142 3.651 0.658 3.019 - 4TET O8 143 3.651 0.763 3.109 - 4TET C76 144 3.531 0.838 3.131 - 4TET C77 145 3.551 0.643 2.914 - 4TET C78 146 3.567 0.530 2.826 - 4TET C79 147 3.875 0.356 2.971 - 4TET C80 148 4.003 0.409 3.000 - 4TET C81 149 4.108 0.321 3.014 - 4TET C82 150 4.084 0.180 3.014 - 4TET C83 151 3.960 0.129 2.991 - 4TET C84 152 3.853 0.218 2.968 - 4TET C85 153 3.932 -0.017 2.978 - 4TET N4 154 3.911 -0.057 2.841 - 4TET C86 155 3.815 -0.074 3.066 - 4TET C87 156 3.792 0.297 2.667 - 4TET C88 157 3.794 0.204 2.564 - 4TET H58 158 3.456 0.125 2.554 - 4TET H59 159 3.454 0.280 2.743 - 4TET H60 160 3.805 0.579 3.117 - 4TET H61 161 3.544 0.900 3.219 - 4TET H62 162 3.444 0.775 3.147 - 4TET H63 163 3.517 0.900 3.042 - 4TET H64 164 3.465 0.708 2.903 - 4TET H65 165 3.485 0.521 2.754 - 4TET H66 166 4.012 0.517 3.006 - 4TET H67 167 4.205 0.362 3.039 - 4TET H68 168 4.167 0.110 3.029 - 4TET H69 169 3.758 0.174 2.940 - 4TET H70 170 4.019 -0.071 3.014 - 4TET H71 171 3.821 -0.048 2.794 - 4TET H72 172 3.833 -0.181 3.072 - 4TET H73 173 3.715 -0.052 3.026 - 4TET H74 174 3.821 -0.038 3.168 - 4TET H75 175 3.881 0.344 2.705 - 4TET H76 176 3.886 0.181 2.511 - 5CAP C89 177 4.171 1.300 3.283 - 5CAP O9 178 4.087 1.274 3.166 - 5CAP H77 179 4.258 1.235 3.288 - 5CAP H78 180 4.112 1.283 3.375 - 5CAP H79 181 4.202 1.405 3.279 - 6CAP C90 182 4.228 -0.002 2.554 - 6CAP C91 183 4.249 -0.070 2.692 - 6CAP C92 184 4.370 -0.009 2.764 - 6CAP C93 185 4.265 -0.224 2.660 - 6CAP O10 186 4.138 -0.063 2.787 - 6CAP C94 187 4.007 -0.065 2.750 - 6CAP O11 188 3.960 -0.080 2.637 - 6CAP H80 189 4.180 0.095 2.568 - 6CAP H81 190 4.167 -0.064 2.488 - 6CAP H82 191 4.325 0.016 2.505 - 6CAP H83 192 4.387 -0.050 2.864 - 6CAP H84 193 4.357 0.098 2.784 - 6CAP H85 194 4.464 -0.023 2.711 - 6CAP H86 195 4.187 -0.263 2.593 - 6CAP H87 196 4.359 -0.237 2.605 - 6CAP H88 197 4.276 -0.274 2.757 - 4.33177 4.33177 4.33177 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 21600.0 - 197 - 1TET C1 1 4.100 1.223 3.091 - 1TET O1 2 4.089 1.287 3.197 - 1TET C2 3 4.028 1.267 2.975 - 1TET C3 4 4.039 1.203 2.853 - 1TET C4 5 3.963 1.248 2.743 - 1TET C5 6 3.883 1.366 2.752 - 1TET C6 7 3.807 1.418 2.635 - 1TET C7 8 3.730 1.338 2.544 - 1TET C8 9 3.683 1.411 2.426 - 1TET C9 10 3.697 1.550 2.411 - 1TET O2 11 3.660 1.602 2.295 - 1TET C10 12 3.641 1.745 2.284 - 1TET C11 13 3.776 1.619 2.503 - 1TET C12 14 3.820 1.558 2.617 - 1TET C13 15 3.713 1.193 2.551 - 1TET C14 16 3.673 1.123 2.669 - 1TET C15 17 3.670 0.985 2.673 - 1TET C16 18 3.687 0.915 2.549 - 1TET C17 19 3.723 0.978 2.431 - 1TET C18 20 3.730 1.116 2.437 - 1TET C19 21 3.761 0.887 2.305 - 1TET N1 22 3.643 0.816 2.265 - 1TET C20 23 3.876 0.795 2.334 - 1TET C21 24 3.867 1.426 2.878 - 1TET C22 25 3.939 1.377 2.982 - 1TET H1 26 4.100 1.112 2.851 - 1TET H2 27 3.972 1.195 2.650 - 1TET H3 28 3.628 1.350 2.357 - 1TET H4 29 3.554 1.761 2.219 - 1TET H5 30 3.731 1.787 2.240 - 1TET H6 31 3.618 1.798 2.377 - 1TET H7 32 3.803 1.723 2.480 - 1TET H8 33 3.869 1.616 2.694 - 1TET H9 34 3.656 1.186 2.754 - 1TET H10 35 3.662 0.931 2.767 - 1TET H11 36 3.691 0.806 2.543 - 1TET H12 37 3.753 1.169 2.345 - 1TET H13 38 3.797 0.955 2.227 - 1TET H14 39 3.569 0.815 2.334 - 1TET H15 40 3.838 0.710 2.390 - 1TET H16 41 3.951 0.846 2.394 - 1TET H17 42 3.931 0.761 2.245 - 1TET H18 43 3.803 1.511 2.897 - 1TET H19 44 3.926 1.419 3.082 - 2TET C23 45 3.630 0.736 2.150 - 2TET O3 46 3.721 0.744 2.069 - 2TET C24 47 3.499 0.675 2.105 - 2TET C25 48 3.497 0.584 2.000 - 2TET C26 49 3.375 0.527 1.953 - 2TET C27 50 3.252 0.562 2.015 - 2TET C28 51 3.129 0.508 1.955 - 2TET C29 52 3.024 0.453 2.033 - 2TET C30 53 2.905 0.416 1.965 - 2TET C31 54 2.891 0.431 1.828 - 2TET O4 55 2.771 0.388 1.775 - 2TET C32 56 2.733 0.446 1.650 - 2TET C33 57 2.996 0.496 1.754 - 2TET C34 58 3.107 0.528 1.816 - 2TET C35 59 3.029 0.433 2.174 - 2TET C36 60 2.915 0.466 2.249 - 2TET C37 61 2.923 0.446 2.390 - 2TET C38 62 3.033 0.384 2.446 - 2TET C39 63 3.142 0.343 2.369 - 2TET C40 64 3.142 0.373 2.233 - 2TET C41 65 3.263 0.277 2.436 - 2TET N2 66 3.385 0.292 2.353 - 2TET C42 67 3.227 0.124 2.451 - 2TET C43 68 3.258 0.650 2.124 - 2TET C44 69 3.378 0.702 2.163 - 2TET H20 70 3.589 0.561 1.948 - 2TET H21 71 3.381 0.457 1.871 - 2TET H22 72 2.817 0.376 2.014 - 2TET H23 73 2.770 0.548 1.635 - 2TET H24 74 2.624 0.446 1.650 - 2TET H25 75 2.775 0.386 1.569 - 2TET H26 76 2.995 0.503 1.646 - 2TET H27 77 3.185 0.577 1.758 - 2TET H28 78 2.827 0.501 2.197 - 2TET H29 79 2.837 0.471 2.452 - 2TET H30 80 3.030 0.362 2.552 - 2TET H31 81 3.221 0.339 2.167 - 2TET H32 82 3.279 0.330 2.530 - 2TET H33 83 3.411 0.229 2.278 - 2TET H34 84 3.309 0.070 2.497 - 2TET H35 85 3.216 0.086 2.349 - 2TET H36 86 3.137 0.110 2.511 - 2TET H37 87 3.170 0.684 2.179 - 2TET H38 88 3.367 0.772 2.245 - 3TET C45 89 3.483 0.391 2.368 - 3TET O5 90 3.461 0.482 2.448 - 3TET C46 91 3.603 0.385 2.286 - 3TET C47 92 3.723 0.450 2.329 - 3TET C48 93 3.839 0.433 2.247 - 3TET C49 94 3.832 0.364 2.127 - 3TET C50 95 3.955 0.365 2.041 - 3TET C51 96 4.009 0.242 1.976 - 3TET C52 97 4.118 0.250 1.895 - 3TET C53 98 4.167 0.377 1.847 - 3TET O6 99 4.272 0.371 1.753 - 3TET C54 100 4.340 0.492 1.709 - 3TET C55 101 4.115 0.488 1.910 - 3TET C56 102 4.012 0.487 2.004 - 3TET C57 103 3.958 0.102 2.008 - 3TET C58 104 3.943 0.013 1.903 - 3TET C59 105 3.898 -0.118 1.923 - 3TET C60 106 3.863 -0.159 2.050 - 3TET C61 107 3.862 -0.069 2.158 - 3TET C62 108 3.902 0.063 2.132 - 3TET C63 109 3.814 -0.131 2.286 - 3TET N3 110 3.800 -0.029 2.394 - 3TET C64 111 3.910 -0.239 2.343 - 3TET C65 112 3.712 0.308 2.085 - 3TET C66 113 3.601 0.317 2.164 - 3TET H39 114 3.716 0.504 2.423 - 3TET H40 115 3.934 0.482 2.269 - 3TET H41 116 4.156 0.161 1.844 - 3TET H42 117 4.268 0.554 1.654 - 3TET H43 118 4.419 0.468 1.638 - 3TET H44 119 4.382 0.547 1.795 - 3TET H45 120 4.150 0.589 1.893 - 3TET H46 121 3.980 0.584 2.042 - 3TET H47 122 3.974 0.034 1.801 - 3TET H48 123 3.891 -0.182 1.836 - 3TET H49 124 3.825 -0.261 2.050 - 3TET H50 125 3.902 0.136 2.211 - 3TET H51 126 3.722 -0.184 2.265 - 3TET H52 127 3.871 -0.017 2.466 - 3TET H53 128 4.012 -0.199 2.357 - 3TET H54 129 3.913 -0.326 2.277 - 3TET H55 130 3.877 -0.263 2.444 - 3TET H56 131 3.711 0.250 1.993 - 3TET H57 132 3.510 0.264 2.138 - 4TET C67 133 3.688 0.041 2.420 - 4TET O7 134 3.581 0.017 2.361 - 4TET C68 135 3.692 0.151 2.520 - 4TET C69 136 3.578 0.167 2.605 - 4TET C70 137 3.574 0.280 2.688 - 4TET C71 138 3.683 0.365 2.702 - 4TET C72 139 3.669 0.475 2.797 - 4TET C73 140 3.746 0.497 2.911 - 4TET C74 141 3.717 0.615 2.993 - 4TET C75 142 3.612 0.699 2.967 - 4TET O8 143 3.607 0.805 3.057 - 4TET C76 144 3.490 0.887 3.030 - 4TET C77 145 3.534 0.675 2.853 - 4TET C78 146 3.567 0.562 2.775 - 4TET C79 147 3.856 0.409 2.951 - 4TET C80 148 3.985 0.458 2.989 - 4TET C81 149 4.096 0.382 3.027 - 4TET C82 150 4.076 0.244 3.021 - 4TET C83 151 3.955 0.186 2.979 - 4TET C84 152 3.847 0.272 2.945 - 4TET C85 153 3.934 0.034 2.981 - 4TET N4 154 3.904 -0.000 2.845 - 4TET C86 155 3.823 -0.007 3.084 - 4TET C87 156 3.798 0.340 2.637 - 4TET C88 157 3.806 0.236 2.540 - 4TET H58 158 3.489 0.105 2.599 - 4TET H59 159 3.486 0.294 2.752 - 4TET H60 160 3.785 0.624 3.076 - 4TET H61 161 3.399 0.827 3.018 - 4TET H62 162 3.507 0.952 2.943 - 4TET H63 163 3.474 0.954 3.115 - 4TET H64 164 3.452 0.735 2.817 - 4TET H65 165 3.499 0.546 2.692 - 4TET H66 166 4.006 0.564 2.995 - 4TET H67 167 4.191 0.424 3.060 - 4TET H68 168 4.160 0.183 3.053 - 4TET H69 169 3.757 0.219 2.915 - 4TET H70 170 4.023 -0.017 3.020 - 4TET H71 171 3.844 0.066 2.797 - 4TET H72 172 3.840 0.054 3.173 - 4TET H73 173 3.826 -0.115 3.101 - 4TET H74 174 3.722 0.022 3.054 - 4TET H75 175 3.885 0.404 2.650 - 4TET H76 176 3.896 0.220 2.480 - 5CAP C89 177 4.244 1.076 3.197 - 5CAP O9 178 4.179 1.116 3.078 - 5CAP H77 179 4.306 1.150 3.247 - 5CAP H78 180 4.311 0.996 3.162 - 5CAP H79 181 4.177 1.036 3.273 - 6CAP C90 182 4.273 -0.138 2.625 - 6CAP C91 183 4.195 -0.202 2.734 - 6CAP C92 184 4.289 -0.263 2.840 - 6CAP C93 185 4.117 -0.329 2.684 - 6CAP O10 186 4.109 -0.106 2.809 - 6CAP C94 187 3.994 -0.059 2.759 - 6CAP O11 188 3.951 -0.064 2.642 - 6CAP H80 189 4.318 -0.045 2.661 - 6CAP H81 190 4.202 -0.118 2.544 - 6CAP H82 191 4.351 -0.201 2.581 - 6CAP H83 192 4.347 -0.345 2.796 - 6CAP H84 193 4.235 -0.290 2.931 - 6CAP H85 194 4.354 -0.179 2.867 - 6CAP H86 195 4.033 -0.292 2.625 - 6CAP H87 196 4.182 -0.388 2.619 - 6CAP H88 197 4.083 -0.392 2.768 - 4.32534 4.32534 4.32534 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 22000.0 - 197 - 1TET C1 1 4.061 1.339 3.094 - 1TET O1 2 4.077 1.437 3.161 - 1TET C2 3 4.021 1.355 2.951 - 1TET C3 4 4.022 1.245 2.861 - 1TET C4 5 3.988 1.253 2.730 - 1TET C5 6 3.952 1.383 2.676 - 1TET C6 7 3.916 1.396 2.530 - 1TET C7 8 3.843 1.299 2.465 - 1TET C8 9 3.828 1.309 2.326 - 1TET C9 10 3.886 1.404 2.245 - 1TET O2 11 3.867 1.400 2.109 - 1TET C10 12 3.961 1.471 2.025 - 1TET C11 13 3.961 1.503 2.312 - 1TET C12 14 3.982 1.499 2.450 - 1TET C13 15 3.768 1.194 2.529 - 1TET C14 16 3.689 1.228 2.635 - 1TET C15 17 3.603 1.130 2.693 - 1TET C16 18 3.605 0.997 2.652 - 1TET C17 19 3.692 0.960 2.542 - 1TET C18 20 3.769 1.062 2.489 - 1TET C19 21 3.700 0.824 2.482 - 1TET N1 22 3.581 0.786 2.402 - 1TET C20 23 3.733 0.719 2.589 - 1TET C21 24 3.947 1.487 2.763 - 1TET C22 25 3.978 1.480 2.901 - 1TET H1 26 4.066 1.155 2.902 - 1TET H2 27 3.994 1.164 2.667 - 1TET H3 28 3.772 1.233 2.271 - 1TET H4 29 4.063 1.478 2.061 - 1TET H5 30 3.915 1.570 2.016 - 1TET H6 31 3.964 1.424 1.925 - 1TET H7 32 4.007 1.582 2.254 - 1TET H8 33 4.055 1.564 2.498 - 1TET H9 34 3.684 1.329 2.672 - 1TET H10 35 3.540 1.161 2.776 - 1TET H11 36 3.545 0.917 2.694 - 1TET H12 37 3.838 1.037 2.408 - 1TET H13 38 3.790 0.829 2.418 - 1TET H14 39 3.497 0.763 2.454 - 1TET H15 40 3.832 0.740 2.629 - 1TET H16 41 3.730 0.619 2.544 - 1TET H17 42 3.660 0.720 2.670 - 1TET H18 43 3.899 1.578 2.729 - 1TET H19 44 3.978 1.572 2.958 - 2TET C23 45 3.591 0.750 2.266 - 2TET O3 46 3.699 0.764 2.205 - 2TET C24 47 3.475 0.706 2.196 - 2TET C25 48 3.483 0.629 2.078 - 2TET C26 49 3.365 0.588 2.008 - 2TET C27 50 3.238 0.628 2.058 - 2TET C28 51 3.107 0.583 1.993 - 2TET C29 52 2.995 0.524 2.060 - 2TET C30 53 2.879 0.493 1.985 - 2TET C31 54 2.868 0.512 1.841 - 2TET O4 55 2.753 0.464 1.781 - 2TET C32 56 2.738 0.505 1.645 - 2TET C33 57 2.983 0.568 1.785 - 2TET C34 58 3.097 0.607 1.860 - 2TET C35 59 3.011 0.486 2.202 - 2TET C36 60 2.915 0.525 2.289 - 2TET C37 61 2.902 0.486 2.421 - 2TET C38 62 2.995 0.395 2.468 - 2TET C39 63 3.097 0.342 2.382 - 2TET C40 64 3.100 0.393 2.250 - 2TET C41 65 3.204 0.245 2.429 - 2TET N2 66 3.329 0.251 2.359 - 2TET C42 67 3.151 0.099 2.420 - 2TET C43 68 3.232 0.713 2.169 - 2TET C44 69 3.343 0.753 2.238 - 2TET H20 70 3.580 0.596 2.043 - 2TET H21 71 3.364 0.521 1.923 - 2TET H22 72 2.794 0.443 2.028 - 2TET H23 73 2.642 0.470 1.604 - 2TET H24 74 2.817 0.456 1.588 - 2TET H25 75 2.747 0.613 1.627 - 2TET H26 76 2.982 0.583 1.676 - 2TET H27 77 3.178 0.655 1.806 - 2TET H28 78 2.853 0.603 2.246 - 2TET H29 79 2.826 0.537 2.480 - 2TET H30 80 2.990 0.362 2.571 - 2TET H31 81 3.172 0.351 2.179 - 2TET H32 82 3.226 0.259 2.535 - 2TET H33 83 3.345 0.189 2.280 - 2TET H34 84 3.230 0.024 2.424 - 2TET H35 85 3.099 0.077 2.326 - 2TET H36 86 3.080 0.080 2.501 - 2TET H37 87 3.141 0.766 2.195 - 2TET H38 88 3.328 0.826 2.316 - 3TET C45 89 3.422 0.355 2.363 - 3TET O5 90 3.398 0.450 2.440 - 3TET C46 91 3.546 0.353 2.287 - 3TET C47 92 3.659 0.415 2.334 - 3TET C48 93 3.782 0.416 2.257 - 3TET C49 94 3.791 0.357 2.130 - 3TET C50 95 3.919 0.361 2.055 - 3TET C51 96 3.976 0.248 1.987 - 3TET C52 97 4.094 0.263 1.908 - 3TET C53 98 4.161 0.388 1.907 - 3TET O6 99 4.276 0.397 1.829 - 3TET C54 100 4.359 0.509 1.856 - 3TET C55 101 4.106 0.496 1.973 - 3TET C56 102 3.991 0.485 2.054 - 3TET C57 103 3.924 0.114 2.000 - 3TET C58 104 3.888 0.036 1.886 - 3TET C59 105 3.837 -0.093 1.900 - 3TET C60 106 3.820 -0.155 2.027 - 3TET C61 107 3.865 -0.074 2.136 - 3TET C62 108 3.918 0.055 2.122 - 3TET C63 109 3.858 -0.137 2.271 - 3TET N3 110 3.813 -0.046 2.375 - 3TET C64 111 3.993 -0.186 2.304 - 3TET C65 112 3.677 0.286 2.088 - 3TET C66 113 3.556 0.286 2.160 - 3TET H39 114 3.660 0.459 2.433 - 3TET H40 115 3.864 0.472 2.299 - 3TET H41 116 4.146 0.183 1.857 - 3TET H42 117 4.462 0.489 1.828 - 3TET H43 118 4.354 0.537 1.961 - 3TET H44 119 4.327 0.596 1.797 - 3TET H45 120 4.155 0.592 1.965 - 3TET H46 121 3.961 0.576 2.106 - 3TET H47 122 3.896 0.087 1.791 - 3TET H48 123 3.803 -0.145 1.811 - 3TET H49 124 3.773 -0.254 2.032 - 3TET H50 125 3.944 0.106 2.215 - 3TET H51 126 3.798 -0.228 2.268 - 3TET H52 127 3.881 0.003 2.434 - 3TET H53 128 4.062 -0.104 2.323 - 3TET H54 129 4.033 -0.251 2.226 - 3TET H55 130 3.992 -0.247 2.394 - 3TET H56 131 3.680 0.229 1.994 - 3TET H57 132 3.471 0.231 2.121 - 4TET C67 133 3.681 -0.020 2.404 - 4TET O7 134 3.598 -0.073 2.332 - 4TET C68 135 3.651 0.080 2.505 - 4TET C69 136 3.529 0.081 2.575 - 4TET C70 137 3.503 0.179 2.671 - 4TET C71 138 3.596 0.273 2.709 - 4TET C72 139 3.568 0.373 2.815 - 4TET C73 140 3.657 0.408 2.925 - 4TET C74 141 3.609 0.492 3.031 - 4TET C75 142 3.483 0.552 3.019 - 4TET O8 143 3.429 0.634 3.114 - 4TET C76 144 3.482 0.624 3.250 - 4TET C77 145 3.400 0.517 2.913 - 4TET C78 146 3.440 0.431 2.813 - 4TET C79 147 3.794 0.370 2.928 - 4TET C80 148 3.898 0.454 2.965 - 4TET C81 149 4.031 0.416 2.976 - 4TET C82 150 4.062 0.284 2.957 - 4TET C83 151 3.960 0.188 2.933 - 4TET C84 152 3.831 0.235 2.925 - 4TET C85 153 3.991 0.040 2.912 - 4TET N4 154 3.970 0.014 2.772 - 4TET C86 155 3.904 -0.051 2.997 - 4TET C87 156 3.713 0.277 2.633 - 4TET C88 157 3.747 0.177 2.538 - 4TET H58 158 3.454 0.005 2.553 - 4TET H59 159 3.411 0.177 2.728 - 4TET H60 160 3.682 0.511 3.108 - 4TET H61 161 3.481 0.517 3.278 - 4TET H62 162 3.417 0.675 3.321 - 4TET H63 163 3.585 0.659 3.258 - 4TET H64 164 3.305 0.569 2.907 - 4TET H65 165 3.369 0.418 2.732 - 4TET H66 166 3.875 0.556 2.995 - 4TET H67 167 4.104 0.487 3.014 - 4TET H68 168 4.167 0.256 2.961 - 4TET H69 169 3.747 0.169 2.911 - 4TET H70 170 4.095 0.018 2.939 - 4TET H71 171 3.873 0.015 2.739 - 4TET H72 172 3.925 -0.156 2.979 - 4TET H73 173 3.799 -0.026 2.979 - 4TET H74 174 3.922 -0.036 3.105 - 4TET H75 175 3.781 0.360 2.649 - 4TET H76 176 3.841 0.185 2.484 - 5CAP C89 177 4.127 1.194 3.276 - 5CAP O9 178 4.107 1.215 3.135 - 5CAP H77 179 4.164 1.091 3.276 - 5CAP H78 180 4.032 1.204 3.328 - 5CAP H79 181 4.201 1.267 3.312 - 6CAP C90 182 4.337 0.024 2.515 - 6CAP C91 183 4.300 -0.043 2.642 - 6CAP C92 184 4.428 -0.041 2.731 - 6CAP C93 185 4.271 -0.196 2.610 - 6CAP O10 186 4.197 0.023 2.718 - 6CAP C94 187 4.068 0.000 2.680 - 6CAP O11 188 4.024 -0.009 2.564 - 6CAP H80 189 4.346 0.131 2.533 - 6CAP H81 190 4.265 0.005 2.435 - 6CAP H82 191 4.437 -0.008 2.483 - 6CAP H83 192 4.505 -0.115 2.707 - 6CAP H84 193 4.405 -0.068 2.835 - 6CAP H85 194 4.476 0.056 2.739 - 6CAP H86 195 4.186 -0.206 2.541 - 6CAP H87 196 4.355 -0.242 2.557 - 6CAP H88 197 4.245 -0.248 2.701 - 4.32512 4.32512 4.32512 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 29000.0 - 197 - 1TET C1 1 3.533 1.088 2.038 - 1TET O1 2 3.414 1.084 2.005 - 1TET C2 3 3.560 1.143 2.167 - 1TET C3 4 3.468 1.170 2.266 - 1TET C4 5 3.510 1.217 2.395 - 1TET C5 6 3.642 1.248 2.423 - 1TET C6 7 3.679 1.309 2.550 - 1TET C7 8 3.798 1.272 2.622 - 1TET C8 9 3.821 1.343 2.741 - 1TET C9 10 3.742 1.443 2.793 - 1TET O2 11 3.787 1.502 2.911 - 1TET C10 12 3.699 1.581 2.987 - 1TET C11 13 3.627 1.478 2.722 - 1TET C12 14 3.597 1.407 2.604 - 1TET C13 15 3.884 1.163 2.591 - 1TET C14 16 4.021 1.186 2.567 - 1TET C15 17 4.105 1.082 2.522 - 1TET C16 18 4.053 0.949 2.510 - 1TET C17 19 3.921 0.924 2.539 - 1TET C18 20 3.835 1.031 2.575 - 1TET C19 21 3.858 0.782 2.534 - 1TET N1 22 3.733 0.792 2.462 - 1TET C20 23 3.840 0.725 2.676 - 1TET C21 24 3.737 1.226 2.321 - 1TET C22 25 3.694 1.173 2.198 - 1TET H1 26 3.363 1.148 2.252 - 1TET H2 27 3.434 1.225 2.473 - 1TET H3 28 3.908 1.308 2.796 - 1TET H4 29 3.693 1.672 2.926 - 1TET H5 30 3.757 1.602 3.077 - 1TET H6 31 3.603 1.529 2.989 - 1TET H7 32 3.557 1.551 2.761 - 1TET H8 33 3.510 1.440 2.546 - 1TET H9 34 4.064 1.285 2.569 - 1TET H10 35 4.210 1.095 2.500 - 1TET H11 36 4.115 0.865 2.482 - 1TET H12 37 3.731 1.015 2.599 - 1TET H13 38 3.921 0.711 2.480 - 1TET H14 39 3.647 0.790 2.518 - 1TET H15 40 3.784 0.794 2.741 - 1TET H16 41 3.939 0.710 2.721 - 1TET H17 42 3.793 0.626 2.677 - 1TET H18 43 3.843 1.234 2.336 - 1TET H19 44 3.770 1.169 2.120 - 2TET C23 45 3.730 0.776 2.324 - 2TET O3 46 3.840 0.776 2.264 - 2TET C24 47 3.600 0.766 2.254 - 2TET C25 48 3.591 0.698 2.131 - 2TET C26 49 3.473 0.683 2.062 - 2TET C27 50 3.353 0.727 2.115 - 2TET C28 51 3.222 0.703 2.041 - 2TET C29 52 3.103 0.663 2.105 - 2TET C30 53 2.987 0.648 2.019 - 2TET C31 54 2.990 0.681 1.879 - 2TET O4 55 2.868 0.664 1.812 - 2TET C32 56 2.859 0.707 1.672 - 2TET C33 57 3.112 0.713 1.823 - 2TET C34 58 3.224 0.727 1.902 - 2TET C35 59 3.097 0.611 2.246 - 2TET C36 60 3.001 0.655 2.334 - 2TET C37 61 2.988 0.603 2.465 - 2TET C38 62 3.072 0.506 2.507 - 2TET C39 63 3.168 0.452 2.425 - 2TET C40 64 3.180 0.501 2.292 - 2TET C41 65 3.261 0.350 2.493 - 2TET N2 66 3.388 0.341 2.417 - 2TET C42 67 3.194 0.211 2.484 - 2TET C43 68 3.358 0.794 2.237 - 2TET C44 69 3.482 0.817 2.304 - 2TET H20 70 3.677 0.642 2.096 - 2TET H21 71 3.474 0.631 1.968 - 2TET H22 72 2.892 0.608 2.053 - 2TET H23 73 2.919 0.644 1.605 - 2TET H24 74 2.902 0.807 1.665 - 2TET H25 75 2.757 0.721 1.637 - 2TET H26 76 3.117 0.722 1.715 - 2TET H27 77 3.319 0.754 1.855 - 2TET H28 78 2.934 0.733 2.298 - 2TET H29 79 2.913 0.644 2.533 - 2TET H30 80 3.060 0.470 2.609 - 2TET H31 81 3.262 0.470 2.227 - 2TET H32 82 3.291 0.377 2.595 - 2TET H33 83 3.417 0.255 2.371 - 2TET H34 84 3.201 0.166 2.384 - 2TET H35 85 3.091 0.217 2.517 - 2TET H36 86 3.240 0.146 2.558 - 2TET H37 87 3.264 0.828 2.278 - 2TET H38 88 3.477 0.876 2.395 - 3TET C45 89 3.492 0.422 2.444 - 3TET O5 90 3.484 0.507 2.529 - 3TET C46 91 3.614 0.415 2.359 - 3TET C47 92 3.741 0.453 2.409 - 3TET C48 93 3.854 0.446 2.334 - 3TET C49 94 3.850 0.397 2.202 - 3TET C50 95 3.973 0.390 2.127 - 3TET C51 96 4.016 0.276 2.045 - 3TET C52 97 4.137 0.288 1.974 - 3TET C53 98 4.217 0.404 1.981 - 3TET O6 99 4.336 0.393 1.908 - 3TET C54 100 4.433 0.491 1.927 - 3TET C55 101 4.170 0.513 2.052 - 3TET C56 102 4.053 0.503 2.124 - 3TET C57 103 3.936 0.154 2.037 - 3TET C58 104 3.893 0.109 1.911 - 3TET C59 105 3.821 -0.010 1.899 - 3TET C60 106 3.789 -0.088 2.013 - 3TET C61 107 3.823 -0.038 2.145 - 3TET C62 108 3.900 0.080 2.151 - 3TET C63 109 3.793 -0.116 2.272 - 3TET N3 110 3.786 -0.031 2.390 - 3TET C64 111 3.900 -0.222 2.289 - 3TET C65 112 3.722 0.365 2.147 - 3TET C66 113 3.607 0.373 2.225 - 3TET H39 114 3.736 0.480 2.514 - 3TET H40 115 3.941 0.482 2.389 - 3TET H41 116 4.161 0.204 1.909 - 3TET H42 117 4.404 0.584 1.878 - 3TET H43 118 4.528 0.467 1.879 - 3TET H44 119 4.443 0.507 2.035 - 3TET H45 120 4.230 0.603 2.051 - 3TET H46 121 4.027 0.595 2.176 - 3TET H47 122 3.913 0.171 1.824 - 3TET H48 123 3.784 -0.035 1.799 - 3TET H49 124 3.734 -0.179 1.992 - 3TET H50 125 3.928 0.108 2.252 - 3TET H51 126 3.699 -0.171 2.254 - 3TET H52 127 3.869 -0.030 2.449 - 3TET H53 128 3.865 -0.290 2.369 - 3TET H54 129 3.998 -0.177 2.309 - 3TET H55 130 3.920 -0.274 2.196 - 3TET H56 131 3.713 0.339 2.042 - 3TET H57 132 3.512 0.332 2.192 - 4TET C67 133 3.675 0.039 2.420 - 4TET O7 134 3.577 0.053 2.344 - 4TET C68 135 3.686 0.118 2.539 - 4TET C69 136 3.573 0.165 2.609 - 4TET C70 137 3.584 0.251 2.715 - 4TET C71 138 3.715 0.292 2.762 - 4TET C72 139 3.728 0.386 2.874 - 4TET C73 140 3.808 0.363 2.990 - 4TET C74 141 3.807 0.461 3.092 - 4TET C75 142 3.714 0.569 3.082 - 4TET O8 143 3.723 0.662 3.188 - 4TET C76 144 3.624 0.763 3.201 - 4TET C77 145 3.635 0.594 2.969 - 4TET C78 146 3.639 0.497 2.867 - 4TET C79 147 3.893 0.241 3.009 - 4TET C80 148 4.015 0.252 3.072 - 4TET C81 149 4.094 0.137 3.090 - 4TET C82 150 4.042 0.008 3.049 - 4TET C83 151 3.917 0.001 2.987 - 4TET C84 152 3.844 0.116 2.969 - 4TET C85 153 3.862 -0.131 2.930 - 4TET N4 154 3.872 -0.130 2.784 - 4TET C86 155 3.723 -0.167 2.981 - 4TET C87 156 3.828 0.243 2.690 - 4TET C88 157 3.815 0.167 2.583 - 4TET H58 158 3.476 0.126 2.580 - 4TET H59 159 3.491 0.294 2.749 - 4TET H60 160 3.863 0.453 3.184 - 4TET H61 161 3.529 0.740 3.151 - 4TET H62 162 3.650 0.858 3.153 - 4TET H63 163 3.595 0.782 3.305 - 4TET H64 164 3.557 0.668 2.962 - 4TET H65 165 3.571 0.519 2.787 - 4TET H66 166 4.055 0.351 3.093 - 4TET H67 167 4.184 0.129 3.150 - 4TET H68 168 4.101 -0.082 3.053 - 4TET H69 169 3.747 0.108 2.921 - 4TET H70 170 3.927 -0.211 2.967 - 4TET H71 171 3.789 -0.103 2.732 - 4TET H72 172 3.647 -0.092 2.955 - 4TET H73 173 3.733 -0.183 3.089 - 4TET H74 174 3.699 -0.267 2.944 - 4TET H75 175 3.931 0.265 2.719 - 4TET H76 176 3.903 0.131 2.529 - 5CAP C89 177 3.604 0.994 1.830 - 5CAP O9 178 3.637 1.052 1.962 - 5CAP H77 179 3.691 0.943 1.788 - 5CAP H78 180 3.571 1.069 1.756 - 5CAP H79 181 3.526 0.917 1.843 - 6CAP C90 182 4.267 -0.216 2.602 - 6CAP C91 183 4.231 -0.127 2.722 - 6CAP C92 184 4.240 0.027 2.697 - 6CAP C93 185 4.331 -0.160 2.832 - 6CAP O10 186 4.107 -0.170 2.778 - 6CAP C94 187 3.993 -0.134 2.719 - 6CAP O11 188 3.980 -0.104 2.598 - 6CAP H80 189 4.208 -0.189 2.513 - 6CAP H81 190 4.228 -0.315 2.624 - 6CAP H82 191 4.373 -0.213 2.580 - 6CAP H83 192 4.215 0.087 2.784 - 6CAP H84 193 4.176 0.060 2.614 - 6CAP H85 194 4.344 0.051 2.673 - 6CAP H86 195 4.427 -0.172 2.781 - 6CAP H87 196 4.336 -0.072 2.897 - 6CAP H88 197 4.306 -0.251 2.887 - 4.33969 4.33969 4.33969 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 31200.0 - 197 - 1TET C1 1 3.614 1.013 2.068 - 1TET O1 2 3.494 1.018 2.028 - 1TET C2 3 3.643 1.084 2.194 - 1TET C3 4 3.538 1.133 2.279 - 1TET C4 5 3.557 1.190 2.405 - 1TET C5 6 3.688 1.214 2.451 - 1TET C6 7 3.710 1.285 2.578 - 1TET C7 8 3.794 1.241 2.682 - 1TET C8 9 3.816 1.334 2.792 - 1TET C9 10 3.742 1.449 2.801 - 1TET O2 11 3.752 1.541 2.901 - 1TET C10 12 3.876 1.618 2.897 - 1TET C11 13 3.652 1.477 2.701 - 1TET C12 14 3.633 1.401 2.593 - 1TET C13 15 3.872 1.116 2.677 - 1TET C14 16 4.007 1.116 2.708 - 1TET C15 17 4.084 0.999 2.695 - 1TET C16 18 4.026 0.882 2.642 - 1TET C17 19 3.889 0.878 2.621 - 1TET C18 20 3.810 0.993 2.636 - 1TET C19 21 3.832 0.743 2.576 - 1TET N1 22 3.717 0.760 2.488 - 1TET C20 23 3.786 0.675 2.700 - 1TET C21 24 3.797 1.176 2.367 - 1TET C22 25 3.773 1.113 2.244 - 1TET H1 26 3.435 1.115 2.250 - 1TET H2 27 3.471 1.210 2.467 - 1TET H3 28 3.883 1.314 2.875 - 1TET H4 29 3.865 1.691 2.817 - 1TET H5 30 3.962 1.554 2.877 - 1TET H6 31 3.890 1.663 2.995 - 1TET H7 32 3.578 1.555 2.714 - 1TET H8 33 3.563 1.426 2.515 - 1TET H9 34 4.058 1.209 2.727 - 1TET H10 35 4.190 0.999 2.715 - 1TET H11 36 4.086 0.793 2.623 - 1TET H12 37 3.702 0.990 2.623 - 1TET H13 38 3.912 0.687 2.528 - 1TET H14 39 3.626 0.780 2.532 - 1TET H15 40 3.697 0.729 2.733 - 1TET H16 41 3.865 0.687 2.776 - 1TET H17 42 3.760 0.569 2.689 - 1TET H18 43 3.900 1.197 2.395 - 1TET H19 44 3.860 1.088 2.185 - 2TET C23 45 3.724 0.761 2.354 - 2TET O3 46 3.835 0.753 2.299 - 2TET C24 47 3.601 0.751 2.272 - 2TET C25 48 3.611 0.676 2.158 - 2TET C26 49 3.500 0.651 2.085 - 2TET C27 50 3.371 0.708 2.121 - 2TET C28 51 3.250 0.699 2.036 - 2TET C29 52 3.122 0.651 2.074 - 2TET C30 53 3.017 0.649 1.980 - 2TET C31 54 3.033 0.690 1.848 - 2TET O4 55 2.917 0.690 1.771 - 2TET C32 56 2.928 0.712 1.632 - 2TET C33 57 3.156 0.743 1.813 - 2TET C34 58 3.266 0.747 1.897 - 2TET C35 59 3.093 0.602 2.218 - 2TET C36 60 2.986 0.661 2.284 - 2TET C37 61 2.959 0.623 2.414 - 2TET C38 62 3.045 0.534 2.480 - 2TET C39 63 3.151 0.464 2.409 - 2TET C40 64 3.172 0.505 2.277 - 2TET C41 65 3.240 0.359 2.477 - 2TET N2 66 3.374 0.350 2.412 - 2TET C42 67 3.165 0.222 2.474 - 2TET C43 68 3.367 0.789 2.237 - 2TET C44 69 3.481 0.809 2.314 - 2TET H20 70 3.703 0.632 2.123 - 2TET H21 71 3.500 0.585 1.998 - 2TET H22 72 2.917 0.615 2.006 - 2TET H23 73 3.008 0.652 1.588 - 2TET H24 74 2.944 0.816 1.602 - 2TET H25 75 2.833 0.687 1.585 - 2TET H26 76 3.177 0.788 1.716 - 2TET H27 77 3.360 0.790 1.867 - 2TET H28 78 2.925 0.736 2.233 - 2TET H29 79 2.873 0.657 2.472 - 2TET H30 80 3.019 0.504 2.582 - 2TET H31 81 3.255 0.463 2.220 - 2TET H32 82 3.251 0.387 2.582 - 2TET H33 83 3.388 0.268 2.353 - 2TET H34 84 3.138 0.200 2.370 - 2TET H35 85 3.068 0.225 2.525 - 2TET H36 86 3.228 0.146 2.519 - 2TET H37 87 3.275 0.836 2.268 - 2TET H38 88 3.478 0.884 2.392 - 3TET C45 89 3.484 0.422 2.444 - 3TET O5 90 3.481 0.504 2.535 - 3TET C46 91 3.610 0.391 2.365 - 3TET C47 92 3.740 0.421 2.411 - 3TET C48 93 3.850 0.403 2.324 - 3TET C49 94 3.837 0.367 2.197 - 3TET C50 95 3.954 0.376 2.108 - 3TET C51 96 3.994 0.267 2.024 - 3TET C52 97 4.107 0.275 1.938 - 3TET C53 98 4.174 0.392 1.928 - 3TET O6 99 4.266 0.399 1.823 - 3TET C54 100 4.292 0.533 1.766 - 3TET C55 101 4.142 0.497 2.012 - 3TET C56 102 4.034 0.491 2.103 - 3TET C57 103 3.925 0.136 2.021 - 3TET C58 104 3.885 0.080 1.905 - 3TET C59 105 3.838 -0.054 1.903 - 3TET C60 106 3.831 -0.125 2.019 - 3TET C61 107 3.858 -0.061 2.142 - 3TET C62 108 3.907 0.072 2.147 - 3TET C63 109 3.837 -0.143 2.268 - 3TET N3 110 3.808 -0.061 2.385 - 3TET C64 111 3.968 -0.215 2.301 - 3TET C65 112 3.707 0.327 2.152 - 3TET C66 113 3.596 0.340 2.235 - 3TET H39 114 3.747 0.448 2.516 - 3TET H40 115 3.950 0.422 2.364 - 3TET H41 116 4.133 0.190 1.875 - 3TET H42 117 4.214 0.605 1.793 - 3TET H43 118 4.290 0.518 1.659 - 3TET H44 119 4.385 0.580 1.801 - 3TET H45 120 4.198 0.590 2.009 - 3TET H46 121 4.022 0.579 2.164 - 3TET H47 122 3.892 0.133 1.810 - 3TET H48 123 3.804 -0.104 1.812 - 3TET H49 124 3.802 -0.230 2.013 - 3TET H50 125 3.946 0.125 2.234 - 3TET H51 126 3.758 -0.216 2.250 - 3TET H52 127 3.881 -0.037 2.452 - 3TET H53 128 3.969 -0.269 2.397 - 3TET H54 129 4.053 -0.146 2.303 - 3TET H55 130 3.983 -0.290 2.223 - 3TET H56 131 3.703 0.289 2.051 - 3TET H57 132 3.499 0.317 2.195 - 4TET C67 133 3.683 -0.034 2.435 - 4TET O7 134 3.581 -0.086 2.386 - 4TET C68 135 3.660 0.064 2.549 - 4TET C69 136 3.543 0.070 2.626 - 4TET C70 137 3.531 0.150 2.738 - 4TET C71 138 3.632 0.239 2.778 - 4TET C72 139 3.617 0.342 2.885 - 4TET C73 140 3.717 0.379 2.978 - 4TET C74 141 3.701 0.491 3.061 - 4TET C75 142 3.587 0.575 3.053 - 4TET O8 143 3.576 0.688 3.133 - 4TET C76 144 3.478 0.782 3.100 - 4TET C77 145 3.491 0.540 2.962 - 4TET C78 146 3.508 0.431 2.876 - 4TET C79 147 3.844 0.307 2.993 - 4TET C80 148 3.964 0.376 3.012 - 4TET C81 149 4.087 0.306 3.019 - 4TET C82 150 4.084 0.168 3.035 - 4TET C83 151 3.964 0.099 3.020 - 4TET C84 152 3.840 0.169 3.003 - 4TET C85 153 3.951 -0.056 3.019 - 4TET N4 154 3.926 -0.099 2.880 - 4TET C86 155 3.841 -0.105 3.113 - 4TET C87 156 3.744 0.239 2.699 - 4TET C88 157 3.761 0.154 2.590 - 4TET H58 158 3.461 0.004 2.600 - 4TET H59 159 3.438 0.141 2.793 - 4TET H60 160 3.779 0.513 3.133 - 4TET H61 161 3.478 0.812 2.995 - 4TET H62 162 3.474 0.868 3.167 - 4TET H63 163 3.379 0.742 3.119 - 4TET H64 164 3.400 0.599 2.949 - 4TET H65 165 3.430 0.408 2.804 - 4TET H66 166 3.976 0.485 3.009 - 4TET H67 167 4.184 0.355 3.019 - 4TET H68 168 4.178 0.116 3.049 - 4TET H69 169 3.752 0.110 2.979 - 4TET H70 170 4.042 -0.105 3.054 - 4TET H71 171 3.839 -0.065 2.841 - 4TET H72 172 3.865 -0.211 3.132 - 4TET H73 173 3.739 -0.102 3.073 - 4TET H74 174 3.849 -0.049 3.206 - 4TET H75 175 3.819 0.317 2.713 - 4TET H76 176 3.856 0.159 2.538 - 5CAP C89 177 3.686 0.901 1.866 - 5CAP O9 178 3.716 0.942 2.005 - 5CAP H77 179 3.660 0.983 1.800 - 5CAP H78 180 3.597 0.836 1.863 - 5CAP H79 181 3.772 0.845 1.828 - 6CAP C90 182 4.288 -0.143 2.633 - 6CAP C91 183 4.240 -0.025 2.710 - 6CAP C92 184 4.172 0.079 2.611 - 6CAP C93 185 4.363 0.029 2.783 - 6CAP O10 186 4.154 -0.069 2.814 - 6CAP C94 187 4.025 -0.095 2.784 - 6CAP O11 188 3.979 -0.129 2.673 - 6CAP H80 189 4.350 -0.111 2.549 - 6CAP H81 190 4.209 -0.198 2.582 - 6CAP H82 191 4.353 -0.210 2.690 - 6CAP H83 192 4.258 0.129 2.564 - 6CAP H84 193 4.119 0.145 2.681 - 6CAP H85 194 4.106 0.038 2.534 - 6CAP H86 195 4.441 0.044 2.709 - 6CAP H87 196 4.338 0.123 2.832 - 6CAP H88 197 4.396 -0.041 2.859 - 4.33061 4.33061 4.33061 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 33000.0 - 197 - 1TET C1 1 3.674 1.067 2.016 - 1TET O1 2 3.561 1.039 1.974 - 1TET C2 3 3.674 1.137 2.149 - 1TET C3 4 3.560 1.150 2.224 - 1TET C4 5 3.559 1.211 2.351 - 1TET C5 6 3.677 1.263 2.399 - 1TET C6 7 3.681 1.321 2.536 - 1TET C7 8 3.768 1.275 2.643 - 1TET C8 9 3.781 1.360 2.754 - 1TET C9 10 3.695 1.477 2.770 - 1TET O2 11 3.699 1.562 2.875 - 1TET C10 12 3.724 1.501 3.002 - 1TET C11 13 3.605 1.508 2.671 - 1TET C12 14 3.600 1.434 2.551 - 1TET C13 15 3.852 1.155 2.634 - 1TET C14 16 3.988 1.164 2.660 - 1TET C15 17 4.067 1.056 2.644 - 1TET C16 18 4.008 0.931 2.629 - 1TET C17 19 3.872 0.916 2.606 - 1TET C18 20 3.792 1.033 2.608 - 1TET C19 21 3.809 0.774 2.589 - 1TET N1 22 3.695 0.770 2.497 - 1TET C20 23 3.755 0.723 2.726 - 1TET C21 24 3.796 1.253 2.328 - 1TET C22 25 3.795 1.188 2.201 - 1TET H1 26 3.473 1.092 2.196 - 1TET H2 27 3.465 1.220 2.405 - 1TET H3 28 3.854 1.326 2.827 - 1TET H4 29 3.831 1.484 3.016 - 1TET H5 30 3.670 1.407 3.012 - 1TET H6 31 3.690 1.566 3.084 - 1TET H7 32 3.542 1.595 2.689 - 1TET H8 33 3.527 1.469 2.479 - 1TET H9 34 4.027 1.260 2.688 - 1TET H10 35 4.171 1.078 2.667 - 1TET H11 36 4.072 0.843 2.628 - 1TET H12 37 3.687 1.033 2.580 - 1TET H13 38 3.886 0.704 2.555 - 1TET H14 39 3.608 0.730 2.533 - 1TET H15 40 3.838 0.719 2.798 - 1TET H16 41 3.710 0.623 2.719 - 1TET H17 42 3.678 0.790 2.764 - 1TET H18 43 3.890 1.289 2.368 - 1TET H19 44 3.888 1.173 2.147 - 2TET C23 45 3.711 0.765 2.361 - 2TET O3 46 3.819 0.781 2.308 - 2TET C24 47 3.600 0.737 2.267 - 2TET C25 48 3.622 0.695 2.139 - 2TET C26 49 3.513 0.675 2.057 - 2TET C27 50 3.378 0.708 2.094 - 2TET C28 51 3.265 0.682 2.002 - 2TET C29 52 3.140 0.637 2.039 - 2TET C30 53 3.045 0.616 1.941 - 2TET C31 54 3.069 0.651 1.808 - 2TET O4 55 2.960 0.642 1.725 - 2TET C32 56 2.841 0.718 1.751 - 2TET C33 57 3.192 0.707 1.773 - 2TET C34 58 3.293 0.716 1.868 - 2TET C35 59 3.102 0.598 2.176 - 2TET C36 60 2.988 0.651 2.239 - 2TET C37 61 2.960 0.610 2.374 - 2TET C38 62 3.040 0.529 2.450 - 2TET C39 63 3.152 0.478 2.381 - 2TET C40 64 3.180 0.517 2.254 - 2TET C41 65 3.243 0.380 2.454 - 2TET N2 66 3.381 0.370 2.396 - 2TET C42 67 3.179 0.243 2.451 - 2TET C43 68 3.363 0.761 2.227 - 2TET C44 69 3.469 0.773 2.310 - 2TET H20 70 3.721 0.663 2.111 - 2TET H21 71 3.535 0.632 1.960 - 2TET H22 72 2.946 0.580 1.968 - 2TET H23 73 2.770 0.696 1.671 - 2TET H24 74 2.851 0.826 1.749 - 2TET H25 75 2.798 0.682 1.845 - 2TET H26 76 3.203 0.746 1.672 - 2TET H27 77 3.391 0.753 1.843 - 2TET H28 78 2.929 0.719 2.177 - 2TET H29 79 2.869 0.650 2.420 - 2TET H30 80 3.017 0.503 2.553 - 2TET H31 81 3.276 0.486 2.211 - 2TET H32 82 3.243 0.399 2.562 - 2TET H33 83 3.396 0.305 2.320 - 2TET H34 84 3.251 0.176 2.498 - 2TET H35 85 3.154 0.211 2.350 - 2TET H36 86 3.080 0.237 2.497 - 2TET H37 87 3.269 0.801 2.262 - 2TET H38 88 3.456 0.818 2.408 - 3TET C45 89 3.495 0.441 2.437 - 3TET O5 90 3.492 0.514 2.537 - 3TET C46 91 3.625 0.427 2.363 - 3TET C47 92 3.748 0.456 2.428 - 3TET C48 93 3.868 0.436 2.360 - 3TET C49 94 3.869 0.403 2.226 - 3TET C50 95 4.000 0.410 2.155 - 3TET C51 96 4.043 0.306 2.064 - 3TET C52 97 4.153 0.332 1.985 - 3TET C53 98 4.227 0.456 1.992 - 3TET O6 99 4.343 0.477 1.913 - 3TET C54 100 4.351 0.398 1.788 - 3TET C55 101 4.188 0.549 2.081 - 3TET C56 102 4.073 0.529 2.158 - 3TET C57 103 3.967 0.185 2.055 - 3TET C58 104 3.950 0.130 1.926 - 3TET C59 105 3.877 0.011 1.915 - 3TET C60 106 3.829 -0.056 2.023 - 3TET C61 107 3.854 -0.012 2.154 - 3TET C62 108 3.926 0.102 2.166 - 3TET C63 109 3.820 -0.093 2.269 - 3TET N3 110 3.805 -0.023 2.397 - 3TET C64 111 3.922 -0.206 2.293 - 3TET C65 112 3.749 0.374 2.159 - 3TET C66 113 3.632 0.389 2.234 - 3TET H39 114 3.754 0.482 2.533 - 3TET H40 115 3.965 0.445 2.408 - 3TET H41 116 4.187 0.259 1.912 - 3TET H42 117 4.452 0.413 1.748 - 3TET H43 118 4.276 0.423 1.713 - 3TET H44 119 4.348 0.290 1.808 - 3TET H45 120 4.238 0.646 2.089 - 3TET H46 121 4.028 0.612 2.211 - 3TET H47 122 3.991 0.170 1.834 - 3TET H48 123 3.865 -0.026 1.814 - 3TET H49 124 3.778 -0.150 2.008 - 3TET H50 125 3.945 0.136 2.267 - 3TET H51 126 3.725 -0.137 2.233 - 3TET H52 127 3.883 -0.013 2.461 - 3TET H53 128 4.011 -0.167 2.343 - 3TET H54 129 3.947 -0.251 2.195 - 3TET H55 130 3.880 -0.281 2.361 - 3TET H56 131 3.745 0.351 2.053 - 3TET H57 132 3.541 0.380 2.175 - 4TET C67 133 3.678 0.030 2.437 - 4TET O7 134 3.579 -0.001 2.370 - 4TET C68 135 3.664 0.113 2.554 - 4TET C69 136 3.542 0.130 2.618 - 4TET C70 137 3.527 0.221 2.718 - 4TET C71 138 3.637 0.302 2.766 - 4TET C72 139 3.616 0.398 2.881 - 4TET C73 140 3.707 0.419 2.984 - 4TET C74 141 3.669 0.496 3.096 - 4TET C75 142 3.547 0.562 3.095 - 4TET O8 143 3.514 0.652 3.194 - 4TET C76 144 3.404 0.608 3.284 - 4TET C77 145 3.464 0.558 2.982 - 4TET C78 146 3.493 0.464 2.880 - 4TET C79 147 3.827 0.333 3.006 - 4TET C80 148 3.944 0.400 3.050 - 4TET C81 149 4.057 0.326 3.087 - 4TET C82 150 4.068 0.188 3.046 - 4TET C83 151 3.953 0.121 3.004 - 4TET C84 152 3.832 0.190 2.989 - 4TET C85 153 3.963 -0.023 2.955 - 4TET N4 154 3.945 -0.023 2.807 - 4TET C86 155 3.857 -0.112 3.017 - 4TET C87 156 3.760 0.279 2.704 - 4TET C88 157 3.777 0.179 2.604 - 4TET H58 158 3.452 0.079 2.583 - 4TET H59 159 3.429 0.233 2.760 - 4TET H60 160 3.729 0.504 3.185 - 4TET H61 161 3.385 0.680 3.364 - 4TET H62 162 3.432 0.513 3.331 - 4TET H63 163 3.316 0.592 3.222 - 4TET H64 164 3.372 0.616 2.976 - 4TET H65 165 3.421 0.458 2.799 - 4TET H66 166 3.936 0.506 3.069 - 4TET H67 167 4.143 0.370 3.137 - 4TET H68 168 4.164 0.138 3.055 - 4TET H69 169 3.745 0.134 2.956 - 4TET H70 170 4.060 -0.065 2.979 - 4TET H71 171 3.905 0.064 2.771 - 4TET H72 172 3.758 -0.066 3.018 - 4TET H73 173 3.878 -0.129 3.122 - 4TET H74 174 3.861 -0.206 2.961 - 4TET H75 175 3.843 0.339 2.741 - 4TET H76 176 3.879 0.176 2.568 - 5CAP C89 177 3.789 0.971 1.825 - 5CAP O9 178 3.795 1.040 1.954 - 5CAP H77 179 3.891 0.940 1.799 - 5CAP H78 180 3.762 1.049 1.753 - 5CAP H79 181 3.728 0.881 1.825 - 6CAP C90 182 4.205 -0.294 2.588 - 6CAP C91 183 4.250 -0.192 2.695 - 6CAP C92 184 4.318 -0.075 2.620 - 6CAP C93 185 4.345 -0.261 2.794 - 6CAP O10 186 4.136 -0.154 2.777 - 6CAP C94 187 4.039 -0.085 2.726 - 6CAP O11 188 4.023 -0.057 2.607 - 6CAP H80 189 4.136 -0.249 2.516 - 6CAP H81 190 4.153 -0.380 2.630 - 6CAP H82 191 4.297 -0.327 2.539 - 6CAP H83 192 4.259 -0.038 2.536 - 6CAP H84 193 4.414 -0.112 2.584 - 6CAP H85 194 4.338 0.008 2.689 - 6CAP H86 195 4.304 -0.359 2.814 - 6CAP H87 196 4.433 -0.284 2.733 - 6CAP H88 197 4.366 -0.198 2.881 - 4.31992 4.31992 4.31992 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 33400.0 - 197 - 1TET C1 1 3.427 1.090 2.109 - 1TET O1 2 3.304 1.075 2.099 - 1TET C2 3 3.481 1.118 2.245 - 1TET C3 4 3.397 1.163 2.350 - 1TET C4 5 3.448 1.215 2.467 - 1TET C5 6 3.585 1.228 2.484 - 1TET C6 7 3.644 1.294 2.607 - 1TET C7 8 3.771 1.269 2.662 - 1TET C8 9 3.807 1.337 2.781 - 1TET C9 10 3.727 1.432 2.844 - 1TET O2 11 3.751 1.506 2.959 - 1TET C10 12 3.851 1.454 3.048 - 1TET C11 13 3.606 1.463 2.783 - 1TET C12 14 3.563 1.393 2.662 - 1TET C13 15 3.867 1.167 2.620 - 1TET C14 16 4.007 1.192 2.618 - 1TET C15 17 4.097 1.089 2.581 - 1TET C16 18 4.049 0.961 2.549 - 1TET C17 19 3.914 0.935 2.565 - 1TET C18 20 3.823 1.035 2.601 - 1TET C19 21 3.871 0.792 2.540 - 1TET N1 22 3.761 0.780 2.452 - 1TET C20 23 3.820 0.728 2.672 - 1TET C21 24 3.668 1.181 2.377 - 1TET C22 25 3.615 1.121 2.260 - 1TET H1 26 3.289 1.170 2.338 - 1TET H2 27 3.383 1.251 2.546 - 1TET H3 28 3.902 1.311 2.826 - 1TET H4 29 3.949 1.473 3.003 - 1TET H5 30 3.844 1.346 3.061 - 1TET H6 31 3.845 1.500 3.147 - 1TET H7 32 3.542 1.538 2.828 - 1TET H8 33 3.471 1.433 2.619 - 1TET H9 34 4.055 1.288 2.630 - 1TET H10 35 4.202 1.111 2.568 - 1TET H11 36 4.120 0.887 2.518 - 1TET H12 37 3.721 1.003 2.618 - 1TET H13 38 3.956 0.734 2.506 - 1TET H14 39 3.676 0.746 2.499 - 1TET H15 40 3.901 0.708 2.743 - 1TET H16 41 3.771 0.632 2.658 - 1TET H17 42 3.740 0.783 2.721 - 1TET H18 43 3.776 1.184 2.384 - 1TET H19 44 3.682 1.073 2.188 - 2TET C23 45 3.763 0.757 2.319 - 2TET O3 46 3.867 0.765 2.252 - 2TET C24 47 3.642 0.746 2.235 - 2TET C25 48 3.640 0.688 2.105 - 2TET C26 49 3.521 0.677 2.032 - 2TET C27 50 3.399 0.722 2.090 - 2TET C28 51 3.276 0.704 2.008 - 2TET C29 52 3.147 0.679 2.067 - 2TET C30 53 3.029 0.696 1.994 - 2TET C31 54 3.035 0.730 1.857 - 2TET O4 55 2.923 0.766 1.787 - 2TET C32 56 2.797 0.713 1.824 - 2TET C33 57 3.159 0.752 1.798 - 2TET C34 58 3.281 0.732 1.869 - 2TET C35 59 3.131 0.639 2.211 - 2TET C36 60 3.040 0.708 2.294 - 2TET C37 61 3.012 0.659 2.424 - 2TET C38 62 3.078 0.547 2.467 - 2TET C39 63 3.179 0.476 2.386 - 2TET C40 64 3.191 0.524 2.255 - 2TET C41 65 3.258 0.362 2.441 - 2TET N2 66 3.382 0.354 2.368 - 2TET C42 67 3.177 0.239 2.416 - 2TET C43 68 3.396 0.783 2.214 - 2TET C44 69 3.515 0.798 2.281 - 2TET H20 70 3.729 0.637 2.066 - 2TET H21 71 3.530 0.622 1.938 - 2TET H22 72 2.934 0.679 2.043 - 2TET H23 73 2.800 0.614 1.870 - 2TET H24 74 2.729 0.712 1.739 - 2TET H25 75 2.751 0.782 1.895 - 2TET H26 76 3.161 0.796 1.699 - 2TET H27 77 3.373 0.765 1.823 - 2TET H28 78 2.991 0.800 2.265 - 2TET H29 79 2.936 0.707 2.483 - 2TET H30 80 3.049 0.510 2.564 - 2TET H31 81 3.258 0.461 2.197 - 2TET H32 82 3.283 0.374 2.547 - 2TET H33 83 3.406 0.270 2.313 - 2TET H34 84 3.081 0.259 2.466 - 2TET H35 85 3.221 0.150 2.462 - 2TET H36 86 3.160 0.220 2.310 - 2TET H37 87 3.307 0.833 2.250 - 2TET H38 88 3.507 0.852 2.375 - 3TET C45 89 3.493 0.431 2.398 - 3TET O5 90 3.500 0.510 2.499 - 3TET C46 91 3.617 0.408 2.321 - 3TET C47 92 3.742 0.439 2.365 - 3TET C48 93 3.861 0.438 2.286 - 3TET C49 94 3.857 0.372 2.161 - 3TET C50 95 3.982 0.362 2.077 - 3TET C51 96 4.019 0.237 2.015 - 3TET C52 97 4.144 0.231 1.947 - 3TET C53 98 4.219 0.351 1.931 - 3TET O6 99 4.335 0.360 1.863 - 3TET C54 100 4.373 0.251 1.785 - 3TET C55 101 4.184 0.468 1.999 - 3TET C56 102 4.065 0.475 2.075 - 3TET C57 103 3.950 0.107 2.025 - 3TET C58 104 3.920 0.043 1.911 - 3TET C59 105 3.839 -0.074 1.913 - 3TET C60 106 3.787 -0.114 2.031 - 3TET C61 107 3.824 -0.059 2.156 - 3TET C62 108 3.897 0.058 2.147 - 3TET C63 109 3.771 -0.123 2.282 - 3TET N3 110 3.772 -0.027 2.392 - 3TET C64 111 3.864 -0.238 2.329 - 3TET C65 112 3.734 0.325 2.114 - 3TET C66 113 3.618 0.347 2.193 - 3TET H39 114 3.757 0.489 2.461 - 3TET H40 115 3.953 0.477 2.326 - 3TET H41 116 4.172 0.130 1.916 - 3TET H42 117 4.293 0.232 1.713 - 3TET H43 118 4.392 0.159 1.840 - 3TET H44 119 4.463 0.273 1.725 - 3TET H45 120 4.248 0.556 1.995 - 3TET H46 121 4.034 0.567 2.123 - 3TET H47 122 3.950 0.081 1.814 - 3TET H48 123 3.814 -0.128 1.823 - 3TET H49 124 3.724 -0.202 2.034 - 3TET H50 125 3.914 0.115 2.237 - 3TET H51 126 3.666 -0.151 2.270 - 3TET H52 127 3.858 -0.024 2.447 - 3TET H53 128 3.962 -0.188 2.339 - 3TET H54 129 3.871 -0.320 2.258 - 3TET H55 130 3.822 -0.280 2.420 - 3TET H56 131 3.721 0.262 2.026 - 3TET H57 132 3.527 0.304 2.154 - 4TET C67 133 3.673 0.062 2.430 - 4TET O7 134 3.562 0.051 2.383 - 4TET C68 135 3.692 0.158 2.545 - 4TET C69 136 3.578 0.195 2.613 - 4TET C70 137 3.582 0.282 2.723 - 4TET C71 138 3.701 0.333 2.762 - 4TET C72 139 3.708 0.425 2.880 - 4TET C73 140 3.797 0.419 2.992 - 4TET C74 141 3.795 0.521 3.087 - 4TET C75 142 3.700 0.629 3.078 - 4TET O8 143 3.699 0.738 3.165 - 4TET C76 144 3.740 0.716 3.302 - 4TET C77 145 3.618 0.632 2.962 - 4TET C78 146 3.617 0.531 2.873 - 4TET C79 147 3.895 0.315 3.005 - 4TET C80 148 4.034 0.340 3.019 - 4TET C81 149 4.124 0.236 3.027 - 4TET C82 150 4.083 0.102 3.018 - 4TET C83 151 3.947 0.069 2.993 - 4TET C84 152 3.856 0.179 2.985 - 4TET C85 153 3.913 -0.081 2.955 - 4TET N4 154 3.886 -0.088 2.812 - 4TET C86 155 3.789 -0.127 3.033 - 4TET C87 156 3.821 0.293 2.698 - 4TET C88 157 3.815 0.204 2.587 - 4TET H58 158 3.480 0.161 2.582 - 4TET H59 159 3.485 0.314 2.761 - 4TET H60 160 3.864 0.517 3.171 - 4TET H61 161 3.689 0.776 3.376 - 4TET H62 162 3.848 0.732 3.308 - 4TET H63 163 3.717 0.614 3.336 - 4TET H64 164 3.549 0.711 2.934 - 4TET H65 165 3.547 0.549 2.791 - 4TET H66 166 4.073 0.442 3.021 - 4TET H67 167 4.230 0.254 3.033 - 4TET H68 168 4.152 0.018 3.027 - 4TET H69 169 3.751 0.163 2.965 - 4TET H70 170 3.996 -0.149 2.977 - 4TET H71 171 3.806 -0.040 2.771 - 4TET H72 172 3.769 -0.231 3.007 - 4TET H73 173 3.703 -0.063 3.014 - 4TET H74 174 3.808 -0.122 3.142 - 4TET H75 175 3.918 0.331 2.728 - 4TET H76 176 3.907 0.164 2.544 - 5CAP C89 177 3.453 1.073 1.874 - 5CAP O9 178 3.513 1.093 2.006 - 5CAP H77 179 3.410 0.973 1.863 - 5CAP H78 180 3.531 1.092 1.800 - 5CAP H79 181 3.374 1.147 1.855 - 6CAP C90 182 4.204 -0.225 2.566 - 6CAP C91 183 4.225 -0.113 2.667 - 6CAP C92 184 4.238 0.024 2.602 - 6CAP C93 185 4.346 -0.139 2.752 - 6CAP O10 186 4.111 -0.123 2.761 - 6CAP C94 187 3.983 -0.100 2.718 - 6CAP O11 188 3.949 -0.087 2.606 - 6CAP H80 189 4.124 -0.201 2.494 - 6CAP H81 190 4.185 -0.320 2.616 - 6CAP H82 191 4.296 -0.226 2.507 - 6CAP H83 192 4.270 0.092 2.680 - 6CAP H84 193 4.147 0.071 2.566 - 6CAP H85 194 4.309 0.019 2.520 - 6CAP H86 195 4.438 -0.114 2.698 - 6CAP H87 196 4.338 -0.073 2.840 - 6CAP H88 197 4.342 -0.242 2.788 - 4.30208 4.30208 4.30208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 33600.0 - 197 - 1TET C1 1 3.542 1.076 2.068 - 1TET O1 2 3.425 1.066 2.027 - 1TET C2 3 3.569 1.129 2.205 - 1TET C3 4 3.469 1.134 2.302 - 1TET C4 5 3.492 1.170 2.436 - 1TET C5 6 3.621 1.207 2.474 - 1TET C6 7 3.642 1.260 2.608 - 1TET C7 8 3.756 1.233 2.689 - 1TET C8 9 3.771 1.294 2.811 - 1TET C9 10 3.678 1.396 2.853 - 1TET O2 11 3.683 1.460 2.975 - 1TET C10 12 3.779 1.412 3.070 - 1TET C11 13 3.572 1.428 2.768 - 1TET C12 14 3.552 1.362 2.649 - 1TET C13 15 3.858 1.132 2.652 - 1TET C14 16 3.994 1.173 2.636 - 1TET C15 17 4.088 1.076 2.598 - 1TET C16 18 4.048 0.940 2.566 - 1TET C17 19 3.917 0.896 2.579 - 1TET C18 20 3.818 0.995 2.620 - 1TET C19 21 3.875 0.750 2.556 - 1TET N1 22 3.759 0.755 2.464 - 1TET C20 23 3.836 0.676 2.688 - 1TET C21 24 3.719 1.210 2.379 - 1TET C22 25 3.702 1.172 2.243 - 1TET H1 26 3.369 1.099 2.277 - 1TET H2 27 3.416 1.165 2.512 - 1TET H3 28 3.857 1.265 2.872 - 1TET H4 29 3.883 1.413 3.035 - 1TET H5 30 3.754 1.309 3.098 - 1TET H6 31 3.769 1.476 3.158 - 1TET H7 32 3.510 1.507 2.806 - 1TET H8 33 3.469 1.388 2.585 - 1TET H9 34 4.020 1.277 2.651 - 1TET H10 35 4.192 1.107 2.591 - 1TET H11 36 4.122 0.870 2.530 - 1TET H12 37 3.714 0.968 2.635 - 1TET H13 38 3.958 0.694 2.514 - 1TET H14 39 3.667 0.733 2.502 - 1TET H15 40 3.771 0.591 2.666 - 1TET H16 41 3.782 0.744 2.754 - 1TET H17 42 3.922 0.629 2.737 - 1TET H18 43 3.820 1.235 2.410 - 1TET H19 44 3.781 1.161 2.170 - 2TET C23 45 3.767 0.746 2.325 - 2TET O3 46 3.874 0.730 2.269 - 2TET C24 47 3.637 0.737 2.246 - 2TET C25 48 3.630 0.674 2.120 - 2TET C26 49 3.507 0.675 2.051 - 2TET C27 50 3.391 0.732 2.108 - 2TET C28 51 3.266 0.737 2.029 - 2TET C29 52 3.144 0.682 2.072 - 2TET C30 53 3.040 0.669 1.977 - 2TET C31 54 3.039 0.723 1.849 - 2TET O4 55 2.933 0.702 1.776 - 2TET C32 56 2.915 0.782 1.651 - 2TET C33 57 3.156 0.790 1.815 - 2TET C34 58 3.267 0.788 1.902 - 2TET C35 59 3.121 0.630 2.213 - 2TET C36 60 3.015 0.678 2.283 - 2TET C37 61 2.997 0.634 2.414 - 2TET C38 62 3.081 0.536 2.473 - 2TET C39 63 3.188 0.489 2.402 - 2TET C40 64 3.208 0.532 2.267 - 2TET C41 65 3.275 0.382 2.467 - 2TET N2 66 3.405 0.356 2.405 - 2TET C42 67 3.196 0.244 2.461 - 2TET C43 68 3.403 0.791 2.235 - 2TET C44 69 3.519 0.798 2.302 - 2TET H20 70 3.717 0.619 2.081 - 2TET H21 71 3.508 0.634 1.950 - 2TET H22 72 2.947 0.634 2.020 - 2TET H23 73 2.825 0.752 1.598 - 2TET H24 74 2.998 0.766 1.581 - 2TET H25 75 2.891 0.889 1.667 - 2TET H26 76 3.174 0.834 1.717 - 2TET H27 77 3.354 0.834 1.859 - 2TET H28 78 2.965 0.763 2.238 - 2TET H29 79 2.920 0.676 2.479 - 2TET H30 80 3.058 0.501 2.572 - 2TET H31 81 3.289 0.495 2.204 - 2TET H32 82 3.284 0.415 2.571 - 2TET H33 83 3.415 0.272 2.347 - 2TET H34 84 3.093 0.259 2.494 - 2TET H35 85 3.245 0.168 2.522 - 2TET H36 86 3.201 0.198 2.362 - 2TET H37 87 3.314 0.828 2.284 - 2TET H38 88 3.519 0.851 2.396 - 3TET C45 89 3.525 0.423 2.425 - 3TET O5 90 3.527 0.505 2.515 - 3TET C46 91 3.639 0.396 2.339 - 3TET C47 92 3.771 0.433 2.376 - 3TET C48 93 3.877 0.419 2.287 - 3TET C49 94 3.855 0.373 2.157 - 3TET C50 95 3.967 0.360 2.062 - 3TET C51 96 3.990 0.240 1.985 - 3TET C52 97 4.093 0.239 1.895 - 3TET C53 98 4.178 0.352 1.875 - 3TET O6 99 4.280 0.360 1.782 - 3TET C54 100 4.308 0.243 1.705 - 3TET C55 101 4.161 0.466 1.958 - 3TET C56 102 4.051 0.466 2.044 - 3TET C57 103 3.915 0.113 2.004 - 3TET C58 104 3.862 0.044 1.891 - 3TET C59 105 3.778 -0.063 1.919 - 3TET C60 106 3.756 -0.113 2.048 - 3TET C61 107 3.824 -0.052 2.150 - 3TET C62 108 3.903 0.061 2.132 - 3TET C63 109 3.815 -0.126 2.278 - 3TET N3 110 3.801 -0.032 2.387 - 3TET C64 111 3.943 -0.206 2.314 - 3TET C65 112 3.726 0.335 2.120 - 3TET C66 113 3.618 0.341 2.211 - 3TET H39 114 3.783 0.465 2.478 - 3TET H40 115 3.980 0.428 2.319 - 3TET H41 116 4.101 0.144 1.842 - 3TET H42 117 4.344 0.162 1.769 - 3TET H43 118 4.399 0.260 1.647 - 3TET H44 119 4.225 0.209 1.643 - 3TET H45 120 4.223 0.555 1.955 - 3TET H46 121 4.031 0.559 2.097 - 3TET H47 122 3.876 0.080 1.790 - 3TET H48 123 3.728 -0.114 1.838 - 3TET H49 124 3.691 -0.195 2.078 - 3TET H50 125 3.942 0.117 2.217 - 3TET H51 126 3.731 -0.197 2.283 - 3TET H52 127 3.884 -0.006 2.441 - 3TET H53 128 4.027 -0.136 2.311 - 3TET H54 129 3.964 -0.283 2.238 - 3TET H55 130 3.939 -0.248 2.414 - 3TET H56 131 3.703 0.302 2.019 - 3TET H57 132 3.518 0.315 2.180 - 4TET C67 133 3.685 0.023 2.432 - 4TET O7 134 3.580 -0.008 2.379 - 4TET C68 135 3.679 0.116 2.544 - 4TET C69 136 3.562 0.139 2.614 - 4TET C70 137 3.553 0.225 2.726 - 4TET C71 138 3.671 0.293 2.767 - 4TET C72 139 3.659 0.386 2.881 - 4TET C73 140 3.740 0.389 2.994 - 4TET C74 141 3.723 0.490 3.090 - 4TET C75 142 3.621 0.582 3.077 - 4TET O8 143 3.601 0.684 3.170 - 4TET C76 144 3.704 0.719 3.261 - 4TET C77 145 3.535 0.580 2.968 - 4TET C78 146 3.560 0.482 2.871 - 4TET C79 147 3.846 0.293 3.012 - 4TET C80 148 3.964 0.332 3.071 - 4TET C81 149 4.058 0.236 3.104 - 4TET C82 150 4.040 0.100 3.078 - 4TET C83 151 3.924 0.056 3.008 - 4TET C84 152 3.826 0.154 2.981 - 4TET C85 153 3.899 -0.084 2.969 - 4TET N4 154 3.898 -0.093 2.820 - 4TET C86 155 3.769 -0.146 3.018 - 4TET C87 156 3.786 0.277 2.691 - 4TET C88 157 3.795 0.197 2.579 - 4TET H58 158 3.473 0.080 2.591 - 4TET H59 159 3.465 0.239 2.787 - 4TET H60 160 3.788 0.492 3.178 - 4TET H61 161 3.675 0.671 3.355 - 4TET H62 162 3.700 0.827 3.274 - 4TET H63 163 3.805 0.685 3.234 - 4TET H64 164 3.459 0.657 2.960 - 4TET H65 165 3.488 0.477 2.789 - 4TET H66 166 3.981 0.437 3.096 - 4TET H67 167 4.150 0.264 3.156 - 4TET H68 168 4.126 0.036 3.093 - 4TET H69 169 3.730 0.122 2.940 - 4TET H70 170 3.978 -0.151 3.005 - 4TET H71 171 3.811 -0.128 2.781 - 4TET H72 172 3.754 -0.239 2.963 - 4TET H73 173 3.681 -0.079 3.010 - 4TET H74 174 3.783 -0.181 3.121 - 4TET H75 175 3.871 0.339 2.714 - 4TET H76 176 3.878 0.198 2.511 - 5CAP C89 177 3.637 0.974 1.869 - 5CAP O9 178 3.654 1.032 2.002 - 5CAP H77 179 3.618 1.048 1.791 - 5CAP H78 180 3.545 0.915 1.866 - 5CAP H79 181 3.720 0.916 1.829 - 6CAP C90 182 4.277 -0.060 2.606 - 6CAP C91 183 4.225 0.032 2.712 - 6CAP C92 184 4.176 0.156 2.647 - 6CAP C93 185 4.336 0.072 2.809 - 6CAP O10 186 4.121 -0.025 2.795 - 6CAP C94 187 4.002 -0.061 2.738 - 6CAP O11 188 3.985 -0.078 2.619 - 6CAP H80 189 4.299 -0.161 2.642 - 6CAP H81 190 4.376 -0.029 2.572 - 6CAP H82 191 4.213 -0.070 2.518 - 6CAP H83 192 4.120 0.222 2.713 - 6CAP H84 193 4.114 0.132 2.559 - 6CAP H85 194 4.267 0.210 2.618 - 6CAP H86 195 4.377 -0.018 2.857 - 6CAP H87 196 4.417 0.120 2.755 - 6CAP H88 197 4.293 0.132 2.889 - 4.31896 4.31896 4.31896 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34200.0 - 197 - 1TET C1 1 3.806 0.958 2.016 - 1TET O1 2 3.722 0.937 1.928 - 1TET C2 3 3.760 1.039 2.129 - 1TET C3 4 3.622 1.063 2.152 - 1TET C4 5 3.580 1.143 2.258 - 1TET C5 6 3.668 1.212 2.349 - 1TET C6 7 3.623 1.293 2.460 - 1TET C7 8 3.664 1.268 2.589 - 1TET C8 9 3.612 1.348 2.697 - 1TET C9 10 3.517 1.451 2.665 - 1TET O2 11 3.460 1.539 2.749 - 1TET C10 12 3.482 1.528 2.888 - 1TET C11 13 3.470 1.467 2.534 - 1TET C12 14 3.521 1.388 2.434 - 1TET C13 15 3.759 1.170 2.628 - 1TET C14 16 3.880 1.201 2.688 - 1TET C15 17 3.981 1.109 2.712 - 1TET C16 18 3.955 0.974 2.683 - 1TET C17 19 3.826 0.933 2.645 - 1TET C18 20 3.725 1.033 2.620 - 1TET C19 21 3.795 0.797 2.643 - 1TET N1 22 3.703 0.764 2.537 - 1TET C20 23 3.740 0.743 2.772 - 1TET C21 24 3.802 1.181 2.321 - 1TET C22 25 3.851 1.101 2.212 - 1TET H1 26 3.545 1.012 2.095 - 1TET H2 27 3.471 1.151 2.262 - 1TET H3 28 3.650 1.338 2.798 - 1TET H4 29 3.409 1.589 2.943 - 1TET H5 30 3.576 1.568 2.928 - 1TET H6 31 3.465 1.424 2.915 - 1TET H7 32 3.399 1.544 2.504 - 1TET H8 33 3.486 1.414 2.335 - 1TET H9 34 3.902 1.303 2.718 - 1TET H10 35 4.076 1.135 2.757 - 1TET H11 36 4.031 0.898 2.697 - 1TET H12 37 3.625 1.002 2.591 - 1TET H13 38 3.889 0.745 2.622 - 1TET H14 39 3.613 0.727 2.564 - 1TET H15 40 3.712 0.637 2.762 - 1TET H16 41 3.660 0.807 2.811 - 1TET H17 42 3.818 0.740 2.849 - 1TET H18 43 3.876 1.224 2.387 - 1TET H19 44 3.959 1.091 2.205 - 2TET C23 45 3.727 0.771 2.400 - 2TET O3 46 3.839 0.796 2.360 - 2TET C24 47 3.614 0.762 2.300 - 2TET C25 48 3.629 0.719 2.171 - 2TET C26 49 3.522 0.720 2.083 - 2TET C27 50 3.392 0.764 2.124 - 2TET C28 51 3.280 0.761 2.034 - 2TET C29 52 3.152 0.700 2.071 - 2TET C30 53 3.045 0.710 1.977 - 2TET C31 54 3.074 0.768 1.848 - 2TET O4 55 2.992 0.793 1.741 - 2TET C32 56 2.848 0.788 1.762 - 2TET C33 57 3.199 0.818 1.821 - 2TET C34 58 3.301 0.816 1.913 - 2TET C35 59 3.124 0.630 2.193 - 2TET C36 60 3.002 0.652 2.259 - 2TET C37 61 2.968 0.590 2.378 - 2TET C38 62 3.045 0.485 2.420 - 2TET C39 63 3.164 0.454 2.352 - 2TET C40 64 3.208 0.534 2.244 - 2TET C41 65 3.240 0.334 2.409 - 2TET N2 66 3.376 0.343 2.364 - 2TET C42 67 3.179 0.210 2.353 - 2TET C43 68 3.383 0.800 2.254 - 2TET C44 69 3.491 0.803 2.348 - 2TET H20 70 3.725 0.683 2.137 - 2TET H21 71 3.544 0.688 1.981 - 2TET H22 72 2.949 0.668 2.004 - 2TET H23 73 2.824 0.681 1.765 - 2TET H24 74 2.797 0.838 1.680 - 2TET H25 75 2.832 0.833 1.861 - 2TET H26 76 3.225 0.848 1.721 - 2TET H27 77 3.398 0.856 1.885 - 2TET H28 78 2.927 0.726 2.233 - 2TET H29 79 2.873 0.614 2.426 - 2TET H30 80 3.010 0.427 2.505 - 2TET H31 81 3.300 0.509 2.192 - 2TET H32 82 3.246 0.321 2.517 - 2TET H33 83 3.403 0.279 2.290 - 2TET H34 84 3.083 0.182 2.396 - 2TET H35 85 3.256 0.136 2.378 - 2TET H36 86 3.161 0.209 2.245 - 2TET H37 87 3.292 0.836 2.299 - 2TET H38 88 3.477 0.841 2.448 - 3TET C45 89 3.477 0.415 2.419 - 3TET O5 90 3.456 0.483 2.517 - 3TET C46 91 3.606 0.409 2.347 - 3TET C47 92 3.723 0.437 2.425 - 3TET C48 93 3.844 0.438 2.366 - 3TET C49 94 3.857 0.407 2.231 - 3TET C50 95 3.988 0.410 2.163 - 3TET C51 96 4.039 0.313 2.070 - 3TET C52 97 4.155 0.333 1.996 - 3TET C53 98 4.239 0.446 2.021 - 3TET O6 99 4.365 0.460 1.970 - 3TET C54 100 4.433 0.334 1.959 - 3TET C55 101 4.193 0.538 2.118 - 3TET C56 102 4.070 0.526 2.177 - 3TET C57 103 3.976 0.183 2.053 - 3TET C58 104 3.941 0.137 1.924 - 3TET C59 105 3.887 0.009 1.904 - 3TET C60 106 3.868 -0.074 2.008 - 3TET C61 107 3.899 -0.035 2.137 - 3TET C62 108 3.964 0.092 2.160 - 3TET C63 109 3.861 -0.108 2.258 - 3TET N3 110 3.835 -0.029 2.378 - 3TET C64 111 3.965 -0.215 2.289 - 3TET C65 112 3.741 0.368 2.157 - 3TET C66 113 3.616 0.364 2.214 - 3TET H39 114 3.715 0.465 2.529 - 3TET H40 115 3.930 0.476 2.421 - 3TET H41 116 4.194 0.272 1.915 - 3TET H42 117 4.543 0.345 1.959 - 3TET H43 118 4.398 0.279 1.871 - 3TET H44 119 4.408 0.278 2.049 - 3TET H45 120 4.257 0.623 2.140 - 3TET H46 121 4.025 0.609 2.228 - 3TET H47 122 3.959 0.199 1.836 - 3TET H48 123 3.854 -0.020 1.805 - 3TET H49 124 3.821 -0.172 1.992 - 3TET H50 125 4.008 0.110 2.257 - 3TET H51 126 3.771 -0.166 2.235 - 3TET H52 127 3.898 -0.042 2.457 - 3TET H53 128 4.053 -0.158 2.319 - 3TET H54 129 3.992 -0.281 2.206 - 3TET H55 130 3.936 -0.277 2.373 - 3TET H56 131 3.760 0.339 2.053 - 3TET H57 132 3.525 0.328 2.165 - 4TET C67 133 3.718 0.033 2.410 - 4TET O7 134 3.631 0.033 2.329 - 4TET C68 135 3.705 0.121 2.525 - 4TET C69 136 3.579 0.136 2.588 - 4TET C70 137 3.551 0.225 2.695 - 4TET C71 138 3.663 0.290 2.749 - 4TET C72 139 3.640 0.383 2.867 - 4TET C73 140 3.737 0.400 2.967 - 4TET C74 141 3.717 0.504 3.063 - 4TET C75 142 3.605 0.586 3.069 - 4TET O8 143 3.603 0.680 3.169 - 4TET C76 144 3.495 0.771 3.179 - 4TET C77 145 3.510 0.564 2.968 - 4TET C78 146 3.528 0.465 2.868 - 4TET C79 147 3.849 0.304 2.997 - 4TET C80 148 3.980 0.349 3.015 - 4TET C81 149 4.084 0.258 3.024 - 4TET C82 150 4.062 0.117 3.009 - 4TET C83 151 3.930 0.070 2.995 - 4TET C84 152 3.824 0.167 2.989 - 4TET C85 153 3.902 -0.073 2.974 - 4TET N4 154 3.890 -0.091 2.832 - 4TET C86 155 3.777 -0.124 3.051 - 4TET C87 156 3.788 0.268 2.690 - 4TET C88 157 3.812 0.181 2.582 - 4TET H58 158 3.490 0.094 2.541 - 4TET H59 159 3.452 0.238 2.737 - 4TET H60 160 3.792 0.519 3.140 - 4TET H61 161 3.507 0.810 3.280 - 4TET H62 162 3.401 0.716 3.173 - 4TET H63 163 3.501 0.854 3.108 - 4TET H64 164 3.416 0.617 2.968 - 4TET H65 165 3.444 0.455 2.800 - 4TET H66 166 4.006 0.455 3.008 - 4TET H67 167 4.187 0.290 3.036 - 4TET H68 168 4.148 0.052 3.002 - 4TET H69 169 3.721 0.130 2.982 - 4TET H70 170 3.982 -0.134 3.017 - 4TET H71 171 3.814 -0.037 2.790 - 4TET H72 172 3.769 -0.233 3.066 - 4TET H73 173 3.684 -0.091 3.003 - 4TET H74 174 3.771 -0.077 3.149 - 4TET H75 175 3.874 0.321 2.730 - 4TET H76 176 3.910 0.163 2.541 - 5CAP C89 177 3.977 0.818 1.917 - 5CAP O9 178 3.937 0.927 2.013 - 5CAP H77 179 3.924 0.830 1.822 - 5CAP H78 180 3.948 0.724 1.964 - 5CAP H79 181 4.084 0.823 1.898 - 6CAP C90 182 4.234 -0.209 2.597 - 6CAP C91 183 4.235 -0.142 2.732 - 6CAP C92 184 4.253 0.009 2.712 - 6CAP C93 185 4.345 -0.205 2.828 - 6CAP O10 186 4.112 -0.170 2.803 - 6CAP C94 187 3.995 -0.117 2.749 - 6CAP O11 188 3.969 -0.107 2.627 - 6CAP H80 189 4.204 -0.315 2.600 - 6CAP H81 190 4.336 -0.208 2.559 - 6CAP H82 191 4.167 -0.165 2.522 - 6CAP H83 192 4.198 0.056 2.629 - 6CAP H84 193 4.359 0.033 2.695 - 6CAP H85 194 4.233 0.063 2.805 - 6CAP H86 195 4.353 -0.313 2.813 - 6CAP H87 196 4.443 -0.162 2.804 - 6CAP H88 197 4.322 -0.183 2.932 - 4.31086 4.31086 4.31086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34800.0 - 197 - 1TET C1 1 3.691 1.033 2.012 - 1TET O1 2 3.588 1.000 1.951 - 1TET C2 3 3.674 1.102 2.142 - 1TET C3 4 3.540 1.105 2.196 - 1TET C4 5 3.521 1.173 2.316 - 1TET C5 6 3.629 1.232 2.388 - 1TET C6 7 3.609 1.304 2.509 - 1TET C7 8 3.693 1.289 2.628 - 1TET C8 9 3.658 1.361 2.741 - 1TET C9 10 3.557 1.451 2.751 - 1TET O2 11 3.535 1.524 2.866 - 1TET C10 12 3.656 1.597 2.910 - 1TET C11 13 3.464 1.462 2.645 - 1TET C12 14 3.492 1.389 2.523 - 1TET C13 15 3.808 1.198 2.636 - 1TET C14 16 3.920 1.247 2.702 - 1TET C15 17 4.032 1.155 2.729 - 1TET C16 18 4.026 1.022 2.690 - 1TET C17 19 3.909 0.973 2.632 - 1TET C18 20 3.803 1.063 2.609 - 1TET C19 21 3.903 0.829 2.579 - 1TET N1 22 3.785 0.813 2.497 - 1TET C20 23 3.895 0.735 2.694 - 1TET C21 24 3.759 1.219 2.334 - 1TET C22 25 3.781 1.152 2.212 - 1TET H1 26 3.455 1.062 2.147 - 1TET H2 27 3.418 1.178 2.350 - 1TET H3 28 3.711 1.341 2.833 - 1TET H4 29 3.736 1.524 2.930 - 1TET H5 30 3.642 1.659 2.999 - 1TET H6 31 3.686 1.648 2.819 - 1TET H7 32 3.378 1.526 2.659 - 1TET H8 33 3.421 1.400 2.442 - 1TET H9 34 3.920 1.354 2.724 - 1TET H10 35 4.116 1.198 2.780 - 1TET H11 36 4.109 0.958 2.716 - 1TET H12 37 3.709 1.035 2.562 - 1TET H13 38 3.995 0.816 2.522 - 1TET H14 39 3.695 0.790 2.539 - 1TET H15 40 3.888 0.630 2.662 - 1TET H16 41 3.803 0.758 2.749 - 1TET H17 42 3.975 0.740 2.769 - 1TET H18 43 3.843 1.262 2.388 - 1TET H19 44 3.882 1.161 2.172 - 2TET C23 45 3.797 0.785 2.363 - 2TET O3 46 3.907 0.767 2.309 - 2TET C24 47 3.674 0.757 2.280 - 2TET C25 48 3.681 0.696 2.153 - 2TET C26 49 3.570 0.694 2.073 - 2TET C27 50 3.446 0.750 2.116 - 2TET C28 51 3.317 0.743 2.033 - 2TET C29 52 3.193 0.714 2.086 - 2TET C30 53 3.080 0.696 1.997 - 2TET C31 54 3.093 0.716 1.857 - 2TET O4 55 2.973 0.709 1.781 - 2TET C32 56 2.992 0.722 1.639 - 2TET C33 57 3.223 0.742 1.803 - 2TET C34 58 3.335 0.753 1.890 - 2TET C35 59 3.166 0.683 2.229 - 2TET C36 60 3.077 0.757 2.307 - 2TET C37 61 3.068 0.737 2.444 - 2TET C38 62 3.138 0.629 2.495 - 2TET C39 63 3.219 0.540 2.420 - 2TET C40 64 3.227 0.569 2.282 - 2TET C41 65 3.303 0.448 2.497 - 2TET N2 66 3.417 0.414 2.421 - 2TET C42 67 3.220 0.319 2.526 - 2TET C43 68 3.443 0.805 2.248 - 2TET C44 69 3.554 0.815 2.322 - 2TET H20 70 3.774 0.657 2.113 - 2TET H21 71 3.560 0.645 1.976 - 2TET H22 72 2.980 0.675 2.034 - 2TET H23 73 3.055 0.639 1.609 - 2TET H24 74 3.035 0.817 1.609 - 2TET H25 75 2.904 0.710 1.576 - 2TET H26 76 3.237 0.751 1.696 - 2TET H27 77 3.432 0.768 1.847 - 2TET H28 78 3.021 0.834 2.256 - 2TET H29 79 3.009 0.787 2.520 - 2TET H30 80 3.134 0.614 2.602 - 2TET H31 81 3.299 0.519 2.219 - 2TET H32 82 3.326 0.490 2.596 - 2TET H33 83 3.405 0.341 2.352 - 2TET H34 84 3.153 0.341 2.609 - 2TET H35 85 3.288 0.239 2.555 - 2TET H36 86 3.173 0.282 2.435 - 2TET H37 87 3.349 0.842 2.288 - 2TET H38 88 3.546 0.856 2.423 - 3TET C45 89 3.543 0.468 2.443 - 3TET O5 90 3.553 0.554 2.528 - 3TET C46 91 3.660 0.415 2.366 - 3TET C47 92 3.785 0.425 2.425 - 3TET C48 93 3.904 0.398 2.353 - 3TET C49 94 3.897 0.346 2.218 - 3TET C50 95 4.020 0.309 2.143 - 3TET C51 96 4.034 0.186 2.076 - 3TET C52 97 4.160 0.156 2.019 - 3TET C53 98 4.269 0.247 2.020 - 3TET O6 99 4.388 0.203 1.960 - 3TET C54 100 4.487 0.299 1.930 - 3TET C55 101 4.248 0.378 2.082 - 3TET C56 102 4.128 0.406 2.147 - 3TET C57 103 3.926 0.088 2.055 - 3TET C58 104 3.870 0.060 1.928 - 3TET C59 105 3.770 -0.038 1.911 - 3TET C60 106 3.731 -0.110 2.026 - 3TET C61 107 3.784 -0.085 2.157 - 3TET C62 108 3.884 0.012 2.165 - 3TET C63 109 3.738 -0.161 2.283 - 3TET N3 110 3.706 -0.065 2.390 - 3TET C64 111 3.847 -0.260 2.337 - 3TET C65 112 3.769 0.331 2.162 - 3TET C66 113 3.649 0.360 2.237 - 3TET H39 114 3.781 0.465 2.526 - 3TET H40 115 4.005 0.404 2.392 - 3TET H41 116 4.183 0.058 1.977 - 3TET H42 117 4.446 0.359 1.848 - 3TET H43 118 4.567 0.238 1.887 - 3TET H44 119 4.516 0.352 2.022 - 3TET H45 120 4.332 0.446 2.088 - 3TET H46 121 4.118 0.500 2.199 - 3TET H47 122 3.911 0.123 1.849 - 3TET H48 123 3.729 -0.061 1.813 - 3TET H49 124 3.655 -0.188 2.023 - 3TET H50 125 3.931 0.033 2.262 - 3TET H51 126 3.655 -0.227 2.256 - 3TET H52 127 3.786 -0.026 2.440 - 3TET H53 128 3.928 -0.191 2.361 - 3TET H54 129 3.880 -0.336 2.265 - 3TET H55 130 3.807 -0.306 2.427 - 3TET H56 131 3.758 0.296 2.061 - 3TET H57 132 3.552 0.348 2.189 - 4TET C67 133 3.580 -0.040 2.441 - 4TET O7 134 3.484 -0.095 2.391 - 4TET C68 135 3.562 0.035 2.568 - 4TET C69 136 3.454 0.011 2.653 - 4TET C70 137 3.438 0.086 2.771 - 4TET C71 138 3.532 0.191 2.805 - 4TET C72 139 3.512 0.253 2.938 - 4TET C73 140 3.612 0.295 3.028 - 4TET C74 141 3.577 0.350 3.149 - 4TET C75 142 3.442 0.364 3.187 - 4TET O8 143 3.403 0.414 3.304 - 4TET C76 144 3.490 0.445 3.413 - 4TET C77 145 3.346 0.323 3.098 - 4TET C78 146 3.374 0.273 2.975 - 4TET C79 147 3.758 0.277 2.996 - 4TET C80 148 3.839 0.392 2.983 - 4TET C81 149 3.974 0.387 2.944 - 4TET C82 150 4.030 0.265 2.920 - 4TET C83 151 3.957 0.142 2.943 - 4TET C84 152 3.822 0.152 2.983 - 4TET C85 153 4.023 0.005 2.920 - 4TET N4 154 3.970 -0.045 2.794 - 4TET C86 155 3.993 -0.100 3.031 - 4TET C87 156 3.632 0.217 2.716 - 4TET C88 157 3.644 0.145 2.597 - 4TET H58 158 3.379 -0.066 2.635 - 4TET H59 159 3.367 0.053 2.847 - 4TET H60 160 3.657 0.381 3.215 - 4TET H61 161 3.435 0.519 3.473 - 4TET H62 162 3.584 0.487 3.376 - 4TET H63 163 3.513 0.361 3.478 - 4TET H64 164 3.243 0.336 3.128 - 4TET H65 165 3.297 0.256 2.902 - 4TET H66 166 3.801 0.493 2.996 - 4TET H67 167 4.024 0.482 2.928 - 4TET H68 168 4.126 0.259 2.870 - 4TET H69 169 3.754 0.069 2.995 - 4TET H70 170 4.132 0.011 2.914 - 4TET H71 171 3.877 -0.087 2.796 - 4TET H72 172 4.035 -0.197 3.001 - 4TET H73 173 3.885 -0.119 3.033 - 4TET H74 174 4.032 -0.074 3.129 - 4TET H75 175 3.712 0.287 2.734 - 4TET H76 176 3.732 0.170 2.539 - 5CAP C89 177 3.837 0.926 1.860 - 5CAP O9 178 3.823 1.022 1.963 - 5CAP H77 179 3.815 0.972 1.764 - 5CAP H78 180 3.765 0.845 1.871 - 5CAP H79 181 3.940 0.891 1.858 - 6CAP C90 182 4.239 -0.084 2.473 - 6CAP C91 183 4.213 0.056 2.533 - 6CAP C92 184 4.146 0.162 2.438 - 6CAP C93 185 4.350 0.106 2.581 - 6CAP O10 186 4.133 0.055 2.657 - 6CAP C94 187 4.012 -0.004 2.664 - 6CAP O11 188 3.940 -0.042 2.568 - 6CAP H80 189 4.294 -0.072 2.380 - 6CAP H81 190 4.146 -0.134 2.444 - 6CAP H82 191 4.292 -0.152 2.541 - 6CAP H83 192 4.197 0.162 2.343 - 6CAP H84 193 4.156 0.259 2.489 - 6CAP H85 194 4.040 0.142 2.421 - 6CAP H86 195 4.411 0.153 2.505 - 6CAP H87 196 4.337 0.180 2.660 - 6CAP H88 197 4.415 0.028 2.624 - 4.32800 4.32800 4.32800 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 35000.0 - 197 - 1TET C1 1 3.817 0.962 2.018 - 1TET O1 2 3.731 0.960 1.931 - 1TET C2 3 3.790 1.028 2.145 - 1TET C3 4 3.663 1.075 2.186 - 1TET C4 5 3.637 1.148 2.302 - 1TET C5 6 3.751 1.180 2.387 - 1TET C6 7 3.735 1.260 2.509 - 1TET C7 8 3.788 1.228 2.635 - 1TET C8 9 3.777 1.330 2.735 - 1TET C9 10 3.714 1.456 2.711 - 1TET O2 11 3.698 1.553 2.806 - 1TET C10 12 3.811 1.577 2.885 - 1TET C11 13 3.663 1.481 2.584 - 1TET C12 14 3.674 1.381 2.488 - 1TET C13 15 3.862 1.114 2.662 - 1TET C14 16 3.988 1.132 2.715 - 1TET C15 17 4.072 1.025 2.727 - 1TET C16 18 4.031 0.899 2.699 - 1TET C17 19 3.906 0.868 2.652 - 1TET C18 20 3.819 0.984 2.637 - 1TET C19 21 3.875 0.725 2.615 - 1TET N1 22 3.761 0.726 2.516 - 1TET C20 23 3.849 0.641 2.738 - 1TET C21 24 3.876 1.135 2.352 - 1TET C22 25 3.893 1.063 2.230 - 1TET H1 26 3.570 1.056 2.134 - 1TET H2 27 3.543 1.200 2.311 - 1TET H3 28 3.820 1.307 2.832 - 1TET H4 29 3.896 1.596 2.819 - 1TET H5 30 3.842 1.493 2.948 - 1TET H6 31 3.802 1.662 2.953 - 1TET H7 32 3.606 1.568 2.553 - 1TET H8 33 3.625 1.399 2.392 - 1TET H9 34 4.026 1.231 2.734 - 1TET H10 35 4.176 1.045 2.754 - 1TET H11 36 4.101 0.817 2.699 - 1TET H12 37 3.720 0.969 2.594 - 1TET H13 38 3.968 0.686 2.571 - 1TET H14 39 3.673 0.688 2.548 - 1TET H15 40 3.823 0.536 2.719 - 1TET H16 41 3.769 0.680 2.802 - 1TET H17 42 3.941 0.633 2.795 - 1TET H18 43 3.968 1.152 2.407 - 1TET H19 44 3.989 1.021 2.201 - 2TET C23 45 3.768 0.748 2.380 - 2TET O3 46 3.877 0.754 2.327 - 2TET C24 47 3.643 0.743 2.301 - 2TET C25 48 3.635 0.689 2.177 - 2TET C26 49 3.509 0.697 2.109 - 2TET C27 50 3.401 0.759 2.165 - 2TET C28 51 3.273 0.762 2.086 - 2TET C29 52 3.147 0.728 2.139 - 2TET C30 53 3.033 0.752 2.066 - 2TET C31 54 3.039 0.808 1.940 - 2TET O4 55 2.918 0.836 1.886 - 2TET C32 56 2.914 0.875 1.746 - 2TET C33 57 3.165 0.835 1.880 - 2TET C34 58 3.288 0.812 1.952 - 2TET C35 59 3.132 0.653 2.271 - 2TET C36 60 3.031 0.697 2.364 - 2TET C37 61 3.014 0.631 2.484 - 2TET C38 62 3.095 0.524 2.518 - 2TET C39 63 3.198 0.477 2.434 - 2TET C40 64 3.212 0.542 2.314 - 2TET C41 65 3.290 0.364 2.477 - 2TET N2 66 3.410 0.361 2.402 - 2TET C42 67 3.219 0.228 2.477 - 2TET C43 68 3.406 0.812 2.291 - 2TET C44 69 3.529 0.810 2.356 - 2TET H20 70 3.718 0.634 2.135 - 2TET H21 71 3.494 0.646 2.015 - 2TET H22 72 2.935 0.733 2.109 - 2TET H23 73 2.982 0.957 1.719 - 2TET H24 74 2.817 0.917 1.720 - 2TET H25 75 2.924 0.785 1.685 - 2TET H26 76 3.176 0.880 1.782 - 2TET H27 77 3.379 0.840 1.899 - 2TET H28 78 2.962 0.778 2.344 - 2TET H29 79 2.936 0.663 2.551 - 2TET H30 80 3.080 0.468 2.609 - 2TET H31 81 3.292 0.503 2.253 - 2TET H32 82 3.320 0.384 2.581 - 2TET H33 83 3.415 0.311 2.313 - 2TET H34 84 3.131 0.228 2.541 - 2TET H35 85 3.294 0.157 2.513 - 2TET H36 86 3.188 0.196 2.377 - 2TET H37 87 3.318 0.852 2.341 - 2TET H38 88 3.535 0.849 2.458 - 3TET C45 89 3.531 0.426 2.425 - 3TET O5 90 3.538 0.497 2.527 - 3TET C46 91 3.643 0.402 2.331 - 3TET C47 92 3.771 0.421 2.379 - 3TET C48 93 3.878 0.410 2.291 - 3TET C49 94 3.861 0.365 2.158 - 3TET C50 95 3.979 0.352 2.070 - 3TET C51 96 4.014 0.229 2.011 - 3TET C52 97 4.131 0.227 1.933 - 3TET C53 98 4.217 0.338 1.913 - 3TET O6 99 4.327 0.346 1.830 - 3TET C54 100 4.374 0.224 1.758 - 3TET C55 101 4.179 0.458 1.973 - 3TET C56 102 4.069 0.467 2.053 - 3TET C57 103 3.945 0.101 2.032 - 3TET C58 104 3.872 0.043 1.927 - 3TET C59 105 3.808 -0.079 1.950 - 3TET C60 106 3.819 -0.146 2.071 - 3TET C61 107 3.895 -0.090 2.167 - 3TET C62 108 3.956 0.029 2.151 - 3TET C63 109 3.922 -0.165 2.297 - 3TET N3 110 3.851 -0.106 2.411 - 3TET C64 111 4.065 -0.183 2.330 - 3TET C65 112 3.735 0.340 2.112 - 3TET C66 113 3.623 0.354 2.201 - 3TET H39 114 3.786 0.446 2.483 - 3TET H40 115 3.982 0.427 2.316 - 3TET H41 116 4.159 0.134 1.884 - 3TET H42 117 4.396 0.151 1.836 - 3TET H43 118 4.463 0.244 1.699 - 3TET H44 119 4.288 0.203 1.694 - 3TET H45 120 4.241 0.547 1.960 - 3TET H46 121 4.031 0.558 2.096 - 3TET H47 122 3.850 0.094 1.834 - 3TET H48 123 3.743 -0.116 1.870 - 3TET H49 124 3.771 -0.242 2.074 - 3TET H50 125 4.011 0.071 2.234 - 3TET H51 126 3.885 -0.267 2.278 - 3TET H52 127 3.900 -0.030 2.458 - 3TET H53 128 4.110 -0.083 2.336 - 3TET H54 129 4.115 -0.244 2.254 - 3TET H55 130 4.072 -0.234 2.427 - 3TET H56 131 3.724 0.303 2.011 - 3TET H57 132 3.524 0.327 2.166 - 4TET C67 133 3.718 -0.125 2.449 - 4TET O7 134 3.657 -0.219 2.404 - 4TET C68 135 3.651 -0.031 2.538 - 4TET C69 136 3.537 -0.072 2.611 - 4TET C70 137 3.480 0.009 2.714 - 4TET C71 138 3.520 0.138 2.741 - 4TET C72 139 3.451 0.217 2.851 - 4TET C73 140 3.520 0.298 2.944 - 4TET C74 141 3.440 0.367 3.033 - 4TET C75 142 3.301 0.356 3.040 - 4TET O8 143 3.239 0.416 3.144 - 4TET C76 144 3.128 0.350 3.201 - 4TET C77 145 3.236 0.282 2.941 - 4TET C78 146 3.312 0.205 2.849 - 4TET C79 147 3.671 0.302 2.963 - 4TET C80 148 3.724 0.427 3.010 - 4TET C81 149 3.865 0.447 3.026 - 4TET C82 150 3.949 0.333 3.004 - 4TET C83 151 3.893 0.205 2.968 - 4TET C84 152 3.755 0.194 2.945 - 4TET C85 153 3.984 0.081 2.962 - 4TET N4 154 3.984 0.030 2.827 - 4TET C86 155 3.940 -0.024 3.061 - 4TET C87 156 3.630 0.179 2.665 - 4TET C88 157 3.693 0.101 2.567 - 4TET H58 158 3.500 -0.174 2.597 - 4TET H59 159 3.403 -0.042 2.773 - 4TET H60 160 3.485 0.418 3.117 - 4TET H61 161 3.046 0.339 3.129 - 4TET H62 162 3.088 0.404 3.289 - 4TET H63 163 3.162 0.251 3.232 - 4TET H64 164 3.131 0.261 2.957 - 4TET H65 165 3.262 0.143 2.776 - 4TET H66 166 3.663 0.516 3.025 - 4TET H67 167 3.904 0.541 3.063 - 4TET H68 168 4.057 0.344 3.016 - 4TET H69 169 3.704 0.101 2.919 - 4TET H70 170 4.083 0.115 2.990 - 4TET H71 171 3.893 0.002 2.791 - 4TET H72 172 3.937 0.017 3.162 - 4TET H73 173 4.010 -0.108 3.061 - 4TET H74 174 3.839 -0.060 3.039 - 4TET H75 175 3.671 0.279 2.678 - 4TET H76 176 3.775 0.151 2.515 - 5CAP C89 177 3.945 0.796 1.904 - 5CAP O9 178 3.935 0.887 2.013 - 5CAP H77 179 3.870 0.716 1.910 - 5CAP H78 180 4.046 0.753 1.896 - 5CAP H79 181 3.928 0.850 1.812 - 6CAP C90 182 4.316 0.209 2.617 - 6CAP C91 183 4.196 0.282 2.678 - 6CAP C92 184 4.108 0.334 2.565 - 6CAP C93 185 4.240 0.394 2.768 - 6CAP O10 186 4.126 0.199 2.765 - 6CAP C94 187 4.054 0.087 2.727 - 6CAP O11 188 4.062 0.034 2.615 - 6CAP H80 189 4.287 0.119 2.563 - 6CAP H81 190 4.387 0.172 2.693 - 6CAP H82 191 4.379 0.263 2.546 - 6CAP H83 192 4.088 0.251 2.498 - 6CAP H84 193 4.162 0.410 2.508 - 6CAP H85 194 4.014 0.377 2.600 - 6CAP H86 195 4.161 0.435 2.832 - 6CAP H87 196 4.326 0.378 2.835 - 6CAP H88 197 4.279 0.473 2.703 - 4.32299 4.32299 4.32299 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 35600.0 - 197 - 1TET C1 1 3.678 1.026 2.018 - 1TET O1 2 3.562 1.022 1.973 - 1TET C2 3 3.702 1.066 2.157 - 1TET C3 4 3.600 1.097 2.246 - 1TET C4 5 3.624 1.149 2.374 - 1TET C5 6 3.758 1.185 2.406 - 1TET C6 7 3.794 1.253 2.534 - 1TET C7 8 3.900 1.224 2.618 - 1TET C8 9 3.925 1.292 2.743 - 1TET C9 10 3.846 1.405 2.777 - 1TET O2 11 3.880 1.470 2.889 - 1TET C10 12 3.807 1.583 2.922 - 1TET C11 13 3.741 1.434 2.693 - 1TET C12 14 3.712 1.357 2.583 - 1TET C13 15 3.990 1.108 2.600 - 1TET C14 16 4.133 1.117 2.588 - 1TET C15 17 4.215 0.999 2.572 - 1TET C16 18 4.151 0.873 2.559 - 1TET C17 19 4.010 0.861 2.569 - 1TET C18 20 3.934 0.981 2.596 - 1TET C19 21 3.947 0.723 2.548 - 1TET N1 22 3.813 0.749 2.489 - 1TET C20 23 3.932 0.649 2.683 - 1TET C21 24 3.861 1.153 2.319 - 1TET C22 25 3.835 1.089 2.197 - 1TET H1 26 3.498 1.079 2.216 - 1TET H2 27 3.551 1.184 2.446 - 1TET H3 28 4.016 1.265 2.795 - 1TET H4 29 3.707 1.547 2.946 - 1TET H5 30 3.812 1.659 2.844 - 1TET H6 31 3.857 1.631 3.007 - 1TET H7 32 3.674 1.519 2.700 - 1TET H8 33 3.618 1.376 2.531 - 1TET H9 34 4.185 1.213 2.598 - 1TET H10 35 4.323 1.013 2.565 - 1TET H11 36 4.216 0.788 2.542 - 1TET H12 37 3.826 0.976 2.609 - 1TET H13 38 4.004 0.658 2.483 - 1TET H14 39 3.733 0.749 2.551 - 1TET H15 40 3.883 0.714 2.757 - 1TET H16 41 4.027 0.619 2.726 - 1TET H17 42 3.876 0.556 2.665 - 1TET H18 43 3.964 1.165 2.354 - 1TET H19 44 3.919 1.065 2.133 - 2TET C23 45 3.794 0.741 2.350 - 2TET O3 46 3.884 0.714 2.275 - 2TET C24 47 3.657 0.756 2.297 - 2TET C25 48 3.630 0.701 2.173 - 2TET C26 49 3.496 0.708 2.113 - 2TET C27 50 3.395 0.774 2.186 - 2TET C28 51 3.259 0.784 2.136 - 2TET C29 52 3.139 0.751 2.208 - 2TET C30 53 3.014 0.774 2.148 - 2TET C31 54 3.002 0.823 2.019 - 2TET O4 55 2.869 0.831 1.980 - 2TET C32 56 2.842 0.890 1.857 - 2TET C33 57 3.120 0.851 1.948 - 2TET C34 58 3.246 0.826 2.002 - 2TET C35 59 3.144 0.667 2.328 - 2TET C36 60 3.058 0.701 2.436 - 2TET C37 61 3.052 0.621 2.552 - 2TET C38 62 3.135 0.506 2.560 - 2TET C39 63 3.222 0.470 2.454 - 2TET C40 64 3.222 0.552 2.341 - 2TET C41 65 3.307 0.346 2.466 - 2TET N2 66 3.420 0.337 2.385 - 2TET C42 67 3.223 0.220 2.431 - 2TET C43 68 3.423 0.823 2.312 - 2TET C44 69 3.549 0.815 2.370 - 2TET H20 70 3.716 0.658 2.121 - 2TET H21 71 3.472 0.670 2.014 - 2TET H22 72 2.921 0.758 2.202 - 2TET H23 73 2.734 0.890 1.845 - 2TET H24 74 2.893 0.836 1.777 - 2TET H25 75 2.892 0.988 1.854 - 2TET H26 76 3.113 0.890 1.847 - 2TET H27 77 3.327 0.859 1.938 - 2TET H28 78 2.986 0.781 2.425 - 2TET H29 79 2.973 0.646 2.623 - 2TET H30 80 3.132 0.445 2.650 - 2TET H31 81 3.283 0.522 2.256 - 2TET H32 82 3.344 0.334 2.568 - 2TET H33 83 3.411 0.285 2.298 - 2TET H34 84 3.130 0.229 2.488 - 2TET H35 85 3.266 0.124 2.463 - 2TET H36 86 3.200 0.216 2.325 - 2TET H37 87 3.341 0.859 2.375 - 2TET H38 88 3.570 0.850 2.471 - 3TET C45 89 3.541 0.402 2.412 - 3TET O5 90 3.560 0.468 2.513 - 3TET C46 91 3.657 0.375 2.334 - 3TET C47 92 3.787 0.409 2.374 - 3TET C48 93 3.895 0.396 2.279 - 3TET C49 94 3.869 0.353 2.148 - 3TET C50 95 3.979 0.346 2.051 - 3TET C51 96 4.023 0.232 1.976 - 3TET C52 97 4.112 0.247 1.871 - 3TET C53 98 4.186 0.370 1.856 - 3TET O6 99 4.271 0.389 1.755 - 3TET C54 100 4.320 0.277 1.678 - 3TET C55 101 4.151 0.477 1.939 - 3TET C56 102 4.048 0.469 2.031 - 3TET C57 103 3.966 0.096 2.011 - 3TET C58 104 3.910 0.016 1.917 - 3TET C59 105 3.861 -0.113 1.957 - 3TET C60 106 3.887 -0.158 2.084 - 3TET C61 107 3.952 -0.076 2.181 - 3TET C62 108 3.984 0.054 2.145 - 3TET C63 109 3.978 -0.122 2.326 - 3TET N3 110 3.890 -0.057 2.416 - 3TET C64 111 4.124 -0.096 2.372 - 3TET C65 112 3.737 0.318 2.108 - 3TET C66 113 3.638 0.330 2.204 - 3TET H39 114 3.811 0.450 2.471 - 3TET H40 115 3.997 0.417 2.309 - 3TET H41 116 4.126 0.157 1.812 - 3TET H42 117 4.241 0.218 1.631 - 3TET H43 118 4.387 0.216 1.738 - 3TET H44 119 4.376 0.315 1.593 - 3TET H45 120 4.203 0.570 1.922 - 3TET H46 121 4.018 0.552 2.093 - 3TET H47 122 3.902 0.049 1.813 - 3TET H48 123 3.812 -0.168 1.878 - 3TET H49 124 3.860 -0.259 2.112 - 3TET H50 125 4.034 0.120 2.215 - 3TET H51 126 3.963 -0.230 2.319 - 3TET H52 127 3.934 0.009 2.481 - 3TET H53 128 4.141 0.012 2.377 - 3TET H54 129 4.195 -0.139 2.300 - 3TET H55 130 4.121 -0.143 2.470 - 3TET H56 131 3.713 0.269 2.014 - 3TET H57 132 3.537 0.309 2.169 - 4TET C67 133 3.774 -0.115 2.462 - 4TET O7 134 3.731 -0.222 2.418 - 4TET C68 135 3.685 -0.044 2.551 - 4TET C69 136 3.576 -0.105 2.616 - 4TET C70 137 3.491 -0.036 2.697 - 4TET C71 138 3.507 0.100 2.720 - 4TET C72 139 3.423 0.173 2.810 - 4TET C73 140 3.463 0.243 2.926 - 4TET C74 141 3.373 0.294 3.017 - 4TET C75 142 3.231 0.294 2.990 - 4TET O8 143 3.142 0.353 3.073 - 4TET C76 144 3.187 0.387 3.203 - 4TET C77 145 3.191 0.238 2.868 - 4TET C78 146 3.286 0.176 2.784 - 4TET C79 147 3.607 0.254 2.960 - 4TET C80 148 3.661 0.384 2.980 - 4TET C81 149 3.796 0.400 3.010 - 4TET C82 150 3.878 0.290 3.020 - 4TET C83 151 3.829 0.159 2.989 - 4TET C84 152 3.694 0.147 2.966 - 4TET C85 153 3.921 0.043 2.981 - 4TET N4 154 3.940 0.007 2.846 - 4TET C86 155 3.880 -0.078 3.076 - 4TET C87 156 3.611 0.166 2.652 - 4TET C88 157 3.699 0.096 2.569 - 4TET H58 158 3.562 -0.211 2.599 - 4TET H59 159 3.413 -0.093 2.750 - 4TET H60 160 3.412 0.329 3.112 - 4TET H61 161 3.262 0.466 3.207 - 4TET H62 162 3.220 0.301 3.262 - 4TET H63 163 3.099 0.431 3.250 - 4TET H64 164 3.088 0.238 2.838 - 4TET H65 165 3.252 0.123 2.696 - 4TET H66 166 3.598 0.471 2.965 - 4TET H67 167 3.835 0.501 2.999 - 4TET H68 168 3.982 0.315 3.039 - 4TET H69 169 3.665 0.047 2.936 - 4TET H70 170 4.013 0.081 3.024 - 4TET H71 171 3.864 -0.037 2.793 - 4TET H72 172 3.877 -0.054 3.182 - 4TET H73 173 3.945 -0.163 3.054 - 4TET H74 174 3.775 -0.105 3.055 - 4TET H75 175 3.614 0.274 2.662 - 4TET H76 176 3.770 0.157 2.514 - 5CAP C89 177 3.779 0.941 1.815 - 5CAP O9 178 3.792 1.000 1.948 - 5CAP H77 179 3.876 0.935 1.765 - 5CAP H78 180 3.715 1.006 1.756 - 5CAP H79 181 3.726 0.846 1.812 - 6CAP C90 182 4.275 0.183 2.654 - 6CAP C91 183 4.164 0.272 2.713 - 6CAP C92 184 4.080 0.345 2.610 - 6CAP C93 185 4.229 0.379 2.798 - 6CAP O10 186 4.092 0.191 2.808 - 6CAP C94 187 4.016 0.086 2.764 - 6CAP O11 188 4.001 0.051 2.648 - 6CAP H80 189 4.339 0.239 2.587 - 6CAP H81 190 4.232 0.110 2.585 - 6CAP H82 191 4.335 0.131 2.728 - 6CAP H83 192 3.987 0.383 2.653 - 6CAP H84 193 4.061 0.268 2.534 - 6CAP H85 194 4.127 0.431 2.562 - 6CAP H86 195 4.157 0.444 2.848 - 6CAP H87 196 4.286 0.327 2.876 - 6CAP H88 197 4.300 0.436 2.736 - 4.31802 4.31802 4.31802 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36000.0 - 197 - 1TET C1 1 3.611 1.056 2.119 - 1TET O1 2 3.492 1.037 2.094 - 1TET C2 3 3.649 1.106 2.257 - 1TET C3 4 3.553 1.122 2.361 - 1TET C4 5 3.594 1.160 2.496 - 1TET C5 6 3.723 1.200 2.520 - 1TET C6 7 3.762 1.250 2.657 - 1TET C7 8 3.886 1.211 2.719 - 1TET C8 9 3.917 1.272 2.839 - 1TET C9 10 3.834 1.366 2.897 - 1TET O2 11 3.885 1.423 3.009 - 1TET C10 12 3.791 1.475 3.103 - 1TET C11 13 3.702 1.398 2.846 - 1TET C12 14 3.675 1.338 2.721 - 1TET C13 15 3.972 1.097 2.677 - 1TET C14 16 4.110 1.112 2.685 - 1TET C15 17 4.194 1.010 2.636 - 1TET C16 18 4.138 0.890 2.592 - 1TET C17 19 4.000 0.871 2.588 - 1TET C18 20 3.920 0.974 2.629 - 1TET C19 21 3.940 0.738 2.549 - 1TET N1 22 3.824 0.748 2.466 - 1TET C20 23 3.886 0.659 2.671 - 1TET C21 24 3.812 1.194 2.414 - 1TET C22 25 3.782 1.141 2.287 - 1TET H1 26 3.449 1.096 2.349 - 1TET H2 27 3.518 1.173 2.573 - 1TET H3 28 4.006 1.242 2.892 - 1TET H4 29 3.716 1.404 3.136 - 1TET H5 30 3.742 1.561 3.056 - 1TET H6 31 3.846 1.513 3.190 - 1TET H7 32 3.638 1.472 2.892 - 1TET H8 33 3.588 1.361 2.662 - 1TET H9 34 4.164 1.204 2.705 - 1TET H10 35 4.300 1.031 2.639 - 1TET H11 36 4.210 0.814 2.567 - 1TET H12 37 3.813 0.954 2.631 - 1TET H13 38 4.021 0.679 2.505 - 1TET H14 39 3.732 0.766 2.507 - 1TET H15 40 3.965 0.654 2.745 - 1TET H16 41 3.852 0.560 2.641 - 1TET H17 42 3.801 0.713 2.714 - 1TET H18 43 3.914 1.216 2.442 - 1TET H19 44 3.863 1.132 2.214 - 2TET C23 45 3.813 0.724 2.329 - 2TET O3 46 3.913 0.691 2.269 - 2TET C24 47 3.683 0.721 2.265 - 2TET C25 48 3.656 0.663 2.136 - 2TET C26 49 3.534 0.651 2.070 - 2TET C27 50 3.424 0.711 2.129 - 2TET C28 51 3.290 0.713 2.054 - 2TET C29 52 3.160 0.682 2.114 - 2TET C30 53 3.044 0.691 2.034 - 2TET C31 54 3.042 0.746 1.905 - 2TET O4 55 2.921 0.776 1.846 - 2TET C32 56 2.936 0.832 1.713 - 2TET C33 57 3.173 0.778 1.849 - 2TET C34 58 3.291 0.758 1.923 - 2TET C35 59 3.144 0.631 2.252 - 2TET C36 60 3.031 0.669 2.329 - 2TET C37 61 3.017 0.600 2.454 - 2TET C38 62 3.110 0.515 2.508 - 2TET C39 63 3.220 0.477 2.432 - 2TET C40 64 3.232 0.528 2.302 - 2TET C41 65 3.311 0.372 2.495 - 2TET N2 66 3.420 0.343 2.400 - 2TET C42 67 3.234 0.237 2.506 - 2TET C43 68 3.441 0.761 2.261 - 2TET C44 69 3.563 0.768 2.330 - 2TET H20 70 3.738 0.620 2.078 - 2TET H21 71 3.522 0.607 1.971 - 2TET H22 72 2.951 0.670 2.085 - 2TET H23 73 2.995 0.758 1.657 - 2TET H24 74 2.976 0.934 1.715 - 2TET H25 75 2.835 0.837 1.670 - 2TET H26 76 3.180 0.814 1.747 - 2TET H27 77 3.384 0.788 1.874 - 2TET H28 78 2.957 0.743 2.305 - 2TET H29 79 2.926 0.615 2.511 - 2TET H30 80 3.101 0.470 2.607 - 2TET H31 81 3.308 0.496 2.231 - 2TET H32 82 3.349 0.402 2.593 - 2TET H33 83 3.415 0.259 2.343 - 2TET H34 84 3.150 0.252 2.574 - 2TET H35 85 3.305 0.164 2.545 - 2TET H36 86 3.203 0.189 2.413 - 2TET H37 87 3.349 0.796 2.306 - 2TET H38 88 3.567 0.806 2.431 - 3TET C45 89 3.540 0.409 2.410 - 3TET O5 90 3.554 0.498 2.491 - 3TET C46 91 3.647 0.363 2.316 - 3TET C47 92 3.782 0.391 2.350 - 3TET C48 93 3.883 0.361 2.259 - 3TET C49 94 3.860 0.293 2.138 - 3TET C50 95 3.966 0.275 2.040 - 3TET C51 96 3.971 0.149 1.968 - 3TET C52 97 4.070 0.141 1.865 - 3TET C53 98 4.157 0.244 1.843 - 3TET O6 99 4.249 0.221 1.747 - 3TET C54 100 4.378 0.286 1.759 - 3TET C55 101 4.151 0.361 1.916 - 3TET C56 102 4.052 0.381 2.006 - 3TET C57 103 3.896 0.031 2.000 - 3TET C58 104 3.810 -0.031 1.901 - 3TET C59 105 3.735 -0.138 1.941 - 3TET C60 106 3.736 -0.187 2.074 - 3TET C61 107 3.816 -0.123 2.173 - 3TET C62 108 3.887 -0.012 2.133 - 3TET C63 109 3.821 -0.172 2.314 - 3TET N3 110 3.775 -0.066 2.401 - 3TET C64 111 3.966 -0.205 2.351 - 3TET C65 112 3.727 0.263 2.108 - 3TET C66 113 3.620 0.299 2.195 - 3TET H39 114 3.800 0.442 2.444 - 3TET H40 115 3.983 0.391 2.286 - 3TET H41 116 4.077 0.056 1.799 - 3TET H42 117 4.368 0.395 1.750 - 3TET H43 118 4.444 0.245 1.683 - 3TET H44 119 4.425 0.267 1.856 - 3TET H45 120 4.209 0.443 1.875 - 3TET H46 121 4.036 0.471 2.063 - 3TET H47 122 3.810 -0.001 1.797 - 3TET H48 123 3.676 -0.184 1.862 - 3TET H49 124 3.671 -0.271 2.097 - 3TET H50 125 3.947 0.029 2.213 - 3TET H51 126 3.764 -0.265 2.322 - 3TET H52 127 3.844 -0.010 2.451 - 3TET H53 128 4.022 -0.111 2.357 - 3TET H54 129 4.007 -0.273 2.276 - 3TET H55 130 3.970 -0.253 2.449 - 3TET H56 131 3.712 0.218 2.011 - 3TET H57 132 3.519 0.279 2.158 - 4TET C67 133 3.650 -0.074 2.463 - 4TET O7 134 3.572 -0.164 2.434 - 4TET C68 135 3.619 0.023 2.573 - 4TET C69 136 3.525 -0.016 2.675 - 4TET C70 137 3.489 0.078 2.774 - 4TET C71 138 3.543 0.212 2.771 - 4TET C72 139 3.493 0.302 2.870 - 4TET C73 140 3.584 0.379 2.947 - 4TET C74 141 3.538 0.478 3.031 - 4TET C75 142 3.403 0.497 3.053 - 4TET O8 143 3.369 0.587 3.145 - 4TET C76 144 3.228 0.623 3.152 - 4TET C77 145 3.307 0.435 2.966 - 4TET C78 146 3.353 0.334 2.878 - 4TET C79 147 3.734 0.355 2.944 - 4TET C80 148 3.821 0.465 2.955 - 4TET C81 149 3.960 0.443 2.945 - 4TET C82 150 4.011 0.315 2.934 - 4TET C83 151 3.922 0.201 2.930 - 4TET C84 152 3.786 0.227 2.944 - 4TET C85 153 3.974 0.062 2.917 - 4TET N4 154 3.940 0.034 2.784 - 4TET C86 155 3.911 -0.032 3.018 - 4TET C87 156 3.637 0.243 2.674 - 4TET C88 157 3.679 0.150 2.579 - 4TET H58 158 3.473 -0.109 2.663 - 4TET H59 159 3.418 0.054 2.853 - 4TET H60 160 3.604 0.529 3.100 - 4TET H61 161 3.190 0.676 3.064 - 4TET H62 162 3.209 0.692 3.235 - 4TET H63 163 3.169 0.533 3.171 - 4TET H64 164 3.201 0.457 2.971 - 4TET H65 165 3.282 0.281 2.815 - 4TET H66 166 3.787 0.568 2.967 - 4TET H67 167 4.028 0.527 2.960 - 4TET H68 168 4.116 0.290 2.939 - 4TET H69 169 3.718 0.142 2.942 - 4TET H70 170 4.081 0.059 2.940 - 4TET H71 171 3.841 0.033 2.758 - 4TET H72 172 3.959 -0.129 3.007 - 4TET H73 173 3.802 -0.042 3.012 - 4TET H74 174 3.934 0.012 3.116 - 4TET H75 175 3.686 0.340 2.673 - 4TET H76 176 3.754 0.171 2.503 - 5CAP C89 177 3.677 1.013 1.887 - 5CAP O9 178 3.715 1.036 2.027 - 5CAP H77 179 3.610 1.091 1.849 - 5CAP H78 180 3.632 0.914 1.887 - 5CAP H79 181 3.764 1.023 1.821 - 6CAP C90 182 4.257 0.135 2.479 - 6CAP C91 183 4.212 0.202 2.612 - 6CAP C92 184 4.126 0.322 2.589 - 6CAP C93 185 4.339 0.254 2.693 - 6CAP O10 186 4.147 0.122 2.709 - 6CAP C94 187 4.018 0.077 2.676 - 6CAP O11 188 3.965 0.071 2.560 - 6CAP H80 189 4.335 0.202 2.440 - 6CAP H81 190 4.169 0.123 2.416 - 6CAP H82 191 4.301 0.036 2.480 - 6CAP H83 192 4.031 0.300 2.540 - 6CAP H84 193 4.183 0.387 2.522 - 6CAP H85 194 4.103 0.375 2.682 - 6CAP H86 195 4.313 0.301 2.788 - 6CAP H87 196 4.403 0.169 2.716 - 6CAP H88 197 4.399 0.324 2.635 - 4.30932 4.30932 4.30932 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 37800.0 - 197 - 1TET C1 1 3.545 1.115 2.176 - 1TET O1 2 3.422 1.109 2.168 - 1TET C2 3 3.600 1.124 2.311 - 1TET C3 4 3.518 1.102 2.427 - 1TET C4 5 3.569 1.123 2.556 - 1TET C5 6 3.703 1.163 2.573 - 1TET C6 7 3.750 1.185 2.715 - 1TET C7 8 3.887 1.165 2.748 - 1TET C8 9 3.933 1.208 2.869 - 1TET C9 10 3.854 1.289 2.951 - 1TET O2 11 3.919 1.323 3.069 - 1TET C10 12 3.847 1.382 3.184 - 1TET C11 13 3.725 1.319 2.920 - 1TET C12 14 3.671 1.268 2.795 - 1TET C13 15 3.981 1.084 2.660 - 1TET C14 16 4.111 1.132 2.619 - 1TET C15 17 4.196 1.063 2.535 - 1TET C16 18 4.158 0.937 2.485 - 1TET C17 19 4.032 0.883 2.530 - 1TET C18 20 3.947 0.956 2.615 - 1TET C19 21 3.992 0.747 2.477 - 1TET N1 22 3.864 0.756 2.408 - 1TET C20 23 3.980 0.653 2.601 - 1TET C21 24 3.785 1.184 2.461 - 1TET C22 25 3.725 1.173 2.333 - 1TET H1 26 3.414 1.073 2.421 - 1TET H2 27 3.504 1.109 2.643 - 1TET H3 28 4.034 1.179 2.893 - 1TET H4 29 3.908 1.392 3.275 - 1TET H5 30 3.761 1.322 3.211 - 1TET H6 31 3.819 1.481 3.148 - 1TET H7 32 3.660 1.380 2.983 - 1TET H8 33 3.567 1.292 2.777 - 1TET H9 34 4.151 1.224 2.661 - 1TET H10 35 4.294 1.108 2.516 - 1TET H11 36 4.216 0.881 2.412 - 1TET H12 37 3.846 0.931 2.648 - 1TET H13 38 4.076 0.715 2.414 - 1TET H14 39 3.781 0.771 2.465 - 1TET H15 40 3.952 0.554 2.563 - 1TET H16 41 3.901 0.686 2.671 - 1TET H17 42 4.075 0.654 2.655 - 1TET H18 43 3.886 1.220 2.471 - 1TET H19 44 3.786 1.198 2.248 - 2TET C23 45 3.837 0.711 2.279 - 2TET O3 46 3.934 0.657 2.221 - 2TET C24 47 3.703 0.710 2.218 - 2TET C25 48 3.675 0.643 2.098 - 2TET C26 49 3.541 0.640 2.051 - 2TET C27 50 3.439 0.701 2.120 - 2TET C28 51 3.304 0.711 2.056 - 2TET C29 52 3.179 0.687 2.118 - 2TET C30 53 3.057 0.718 2.050 - 2TET C31 54 3.057 0.764 1.915 - 2TET O4 55 2.935 0.782 1.859 - 2TET C32 56 2.915 0.907 1.785 - 2TET C33 57 3.180 0.770 1.852 - 2TET C34 58 3.304 0.743 1.920 - 2TET C35 59 3.175 0.642 2.260 - 2TET C36 60 3.095 0.707 2.353 - 2TET C37 61 3.083 0.659 2.486 - 2TET C38 62 3.152 0.548 2.529 - 2TET C39 63 3.216 0.471 2.430 - 2TET C40 64 3.235 0.525 2.303 - 2TET C41 65 3.295 0.348 2.481 - 2TET N2 66 3.407 0.317 2.396 - 2TET C42 67 3.200 0.227 2.478 - 2TET C43 68 3.471 0.764 2.243 - 2TET C44 69 3.600 0.767 2.293 - 2TET H20 70 3.757 0.594 2.046 - 2TET H21 71 3.523 0.588 1.958 - 2TET H22 72 2.963 0.705 2.104 - 2TET H23 73 2.894 0.879 1.681 - 2TET H24 74 3.004 0.970 1.781 - 2TET H25 75 2.828 0.966 1.816 - 2TET H26 76 3.178 0.808 1.751 - 2TET H27 77 3.397 0.748 1.866 - 2TET H28 78 3.037 0.797 2.336 - 2TET H29 79 3.022 0.721 2.552 - 2TET H30 80 3.136 0.504 2.628 - 2TET H31 81 3.300 0.468 2.237 - 2TET H32 82 3.331 0.361 2.584 - 2TET H33 83 3.389 0.233 2.341 - 2TET H34 84 3.251 0.131 2.493 - 2TET H35 85 3.146 0.230 2.384 - 2TET H36 86 3.124 0.237 2.555 - 2TET H37 87 3.402 0.817 2.309 - 2TET H38 88 3.621 0.818 2.386 - 3TET C45 89 3.531 0.380 2.399 - 3TET O5 90 3.542 0.481 2.469 - 3TET C46 91 3.635 0.339 2.301 - 3TET C47 92 3.770 0.375 2.317 - 3TET C48 93 3.864 0.351 2.221 - 3TET C49 94 3.834 0.278 2.103 - 3TET C50 95 3.937 0.256 2.003 - 3TET C51 96 3.973 0.129 1.956 - 3TET C52 97 4.075 0.112 1.859 - 3TET C53 98 4.134 0.222 1.802 - 3TET O6 99 4.225 0.205 1.698 - 3TET C54 100 4.359 0.204 1.745 - 3TET C55 101 4.095 0.350 1.842 - 3TET C56 102 4.005 0.364 1.945 - 3TET C57 103 3.911 0.009 2.011 - 3TET C58 104 3.840 -0.072 1.923 - 3TET C59 105 3.759 -0.181 1.971 - 3TET C60 106 3.776 -0.218 2.105 - 3TET C61 107 3.851 -0.142 2.191 - 3TET C62 108 3.921 -0.030 2.146 - 3TET C63 109 3.867 -0.185 2.337 - 3TET N3 110 3.798 -0.087 2.421 - 3TET C64 111 4.018 -0.187 2.381 - 3TET C65 112 3.699 0.237 2.084 - 3TET C66 113 3.601 0.265 2.183 - 3TET H39 114 3.801 0.437 2.400 - 3TET H40 115 3.959 0.404 2.227 - 3TET H41 116 4.102 0.014 1.823 - 3TET H42 117 4.367 0.291 1.810 - 3TET H43 118 4.429 0.221 1.663 - 3TET H44 119 4.388 0.115 1.804 - 3TET H45 120 4.137 0.438 1.794 - 3TET H46 121 3.971 0.461 1.982 - 3TET H47 122 3.834 -0.049 1.817 - 3TET H48 123 3.705 -0.245 1.902 - 3TET H49 124 3.706 -0.294 2.140 - 3TET H50 125 3.971 0.040 2.212 - 3TET H51 126 3.821 -0.283 2.352 - 3TET H52 127 3.860 -0.017 2.462 - 3TET H53 128 4.029 -0.227 2.483 - 3TET H54 129 4.054 -0.085 2.394 - 3TET H55 130 4.086 -0.237 2.312 - 3TET H56 131 3.670 0.182 1.995 - 3TET H57 132 3.496 0.242 2.167 - 4TET C67 133 3.663 -0.090 2.460 - 4TET O7 134 3.596 -0.190 2.424 - 4TET C68 135 3.605 0.008 2.552 - 4TET C69 136 3.490 -0.021 2.625 - 4TET C70 137 3.443 0.068 2.719 - 4TET C71 138 3.515 0.191 2.747 - 4TET C72 139 3.469 0.285 2.851 - 4TET C73 140 3.546 0.370 2.935 - 4TET C74 141 3.478 0.458 3.024 - 4TET C75 142 3.341 0.467 3.034 - 4TET O8 143 3.269 0.563 3.111 - 4TET C76 144 3.333 0.616 3.225 - 4TET C77 145 3.265 0.382 2.950 - 4TET C78 146 3.327 0.296 2.862 - 4TET C79 147 3.697 0.384 2.943 - 4TET C80 148 3.753 0.513 2.928 - 4TET C81 149 3.894 0.531 2.940 - 4TET C82 150 3.977 0.415 2.947 - 4TET C83 151 3.917 0.284 2.955 - 4TET C84 152 3.781 0.272 2.957 - 4TET C85 153 3.996 0.158 2.953 - 4TET N4 154 3.963 0.088 2.831 - 4TET C86 155 3.977 0.071 3.077 - 4TET C87 156 3.624 0.218 2.668 - 4TET C88 157 3.668 0.134 2.564 - 4TET H58 158 3.443 -0.117 2.605 - 4TET H59 159 3.359 0.046 2.784 - 4TET H60 160 3.540 0.525 3.081 - 4TET H61 161 3.357 0.542 3.301 - 4TET H62 162 3.264 0.690 3.268 - 4TET H63 163 3.419 0.680 3.201 - 4TET H64 164 3.156 0.386 2.949 - 4TET H65 165 3.255 0.244 2.798 - 4TET H66 166 3.683 0.595 2.928 - 4TET H67 167 3.939 0.630 2.931 - 4TET H68 168 4.085 0.416 2.935 - 4TET H69 169 3.733 0.175 2.958 - 4TET H70 170 4.101 0.188 2.945 - 4TET H71 171 3.871 0.043 2.833 - 4TET H72 172 4.032 -0.024 3.063 - 4TET H73 173 3.870 0.052 3.074 - 4TET H74 174 3.996 0.121 3.173 - 4TET H75 175 3.679 0.312 2.678 - 4TET H76 176 3.758 0.159 2.510 - 5CAP C89 177 3.603 1.047 1.957 - 5CAP O9 178 3.638 1.097 2.080 - 5CAP H77 179 3.564 0.945 1.967 - 5CAP H78 180 3.692 1.039 1.891 - 5CAP H79 181 3.534 1.108 1.899 - 6CAP C90 182 4.251 0.125 2.523 - 6CAP C91 183 4.172 0.246 2.569 - 6CAP C92 184 4.079 0.287 2.457 - 6CAP C93 185 4.272 0.357 2.607 - 6CAP O10 186 4.104 0.224 2.697 - 6CAP C94 187 4.017 0.115 2.709 - 6CAP O11 188 3.964 0.050 2.622 - 6CAP H80 189 4.191 0.043 2.483 - 6CAP H81 190 4.298 0.082 2.611 - 6CAP H82 191 4.328 0.150 2.450 - 6CAP H83 192 4.134 0.332 2.374 - 6CAP H84 193 3.995 0.354 2.487 - 6CAP H85 194 4.030 0.201 2.409 - 6CAP H86 195 4.327 0.337 2.700 - 6CAP H87 196 4.346 0.381 2.531 - 6CAP H88 197 4.223 0.454 2.628 - 4.34308 4.34308 4.34308 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 41200.0 - 197 - 1TET C1 1 3.620 1.081 1.998 - 1TET O1 2 3.513 1.083 1.936 - 1TET C2 3 3.616 1.141 2.129 - 1TET C3 4 3.497 1.156 2.203 - 1TET C4 5 3.490 1.217 2.330 - 1TET C5 6 3.612 1.251 2.395 - 1TET C6 7 3.610 1.330 2.520 - 1TET C7 8 3.709 1.320 2.621 - 1TET C8 9 3.706 1.414 2.726 - 1TET C9 10 3.605 1.513 2.743 - 1TET O2 11 3.595 1.582 2.860 - 1TET C10 12 3.526 1.709 2.847 - 1TET C11 13 3.507 1.518 2.640 - 1TET C12 14 3.506 1.422 2.541 - 1TET C13 15 3.816 1.217 2.630 - 1TET C14 16 3.951 1.259 2.638 - 1TET C15 17 4.044 1.154 2.636 - 1TET C16 18 4.010 1.024 2.637 - 1TET C17 19 3.880 0.986 2.617 - 1TET C18 20 3.780 1.082 2.615 - 1TET C19 21 3.854 0.835 2.602 - 1TET N1 22 3.749 0.799 2.507 - 1TET C20 23 3.819 0.779 2.738 - 1TET C21 24 3.729 1.219 2.329 - 1TET C22 25 3.730 1.164 2.202 - 1TET H1 26 3.403 1.131 2.155 - 1TET H2 27 3.395 1.227 2.380 - 1TET H3 28 3.784 1.416 2.803 - 1TET H4 29 3.548 1.757 2.751 - 1TET H5 30 3.561 1.773 2.927 - 1TET H6 31 3.416 1.702 2.848 - 1TET H7 32 3.422 1.584 2.655 - 1TET H8 33 3.421 1.422 2.473 - 1TET H9 34 3.985 1.362 2.642 - 1TET H10 35 4.149 1.178 2.640 - 1TET H11 36 4.092 0.953 2.648 - 1TET H12 37 3.678 1.048 2.603 - 1TET H13 38 3.945 0.782 2.571 - 1TET H14 39 3.653 0.804 2.541 - 1TET H15 40 3.903 0.795 2.805 - 1TET H16 41 3.798 0.673 2.725 - 1TET H17 42 3.729 0.828 2.778 - 1TET H18 43 3.824 1.252 2.369 - 1TET H19 44 3.821 1.141 2.146 - 2TET C23 45 3.761 0.794 2.373 - 2TET O3 46 3.874 0.780 2.324 - 2TET C24 47 3.638 0.789 2.288 - 2TET C25 48 3.650 0.762 2.147 - 2TET C26 49 3.539 0.744 2.072 - 2TET C27 50 3.406 0.759 2.120 - 2TET C28 51 3.284 0.741 2.032 - 2TET C29 52 3.165 0.692 2.084 - 2TET C30 53 3.061 0.675 1.992 - 2TET C31 54 3.067 0.714 1.858 - 2TET O4 55 2.975 0.685 1.759 - 2TET C32 56 2.888 0.576 1.772 - 2TET C33 57 3.187 0.778 1.818 - 2TET C34 58 3.297 0.789 1.901 - 2TET C35 59 3.128 0.637 2.212 - 2TET C36 60 3.016 0.692 2.279 - 2TET C37 61 2.986 0.636 2.405 - 2TET C38 62 3.050 0.521 2.451 - 2TET C39 63 3.160 0.469 2.387 - 2TET C40 64 3.200 0.531 2.267 - 2TET C41 65 3.246 0.356 2.444 - 2TET N2 66 3.378 0.348 2.391 - 2TET C42 67 3.172 0.227 2.421 - 2TET C43 68 3.395 0.793 2.254 - 2TET C44 69 3.508 0.805 2.339 - 2TET H20 70 3.749 0.750 2.103 - 2TET H21 71 3.557 0.719 1.968 - 2TET H22 72 2.969 0.620 2.016 - 2TET H23 73 2.823 0.565 1.685 - 2TET H24 74 2.813 0.595 1.849 - 2TET H25 75 2.940 0.481 1.789 - 2TET H26 76 3.195 0.808 1.714 - 2TET H27 77 3.392 0.829 1.865 - 2TET H28 78 2.951 0.768 2.237 - 2TET H29 79 2.903 0.679 2.461 - 2TET H30 80 3.014 0.469 2.540 - 2TET H31 81 3.280 0.489 2.208 - 2TET H32 82 3.248 0.374 2.552 - 2TET H33 83 3.391 0.278 2.318 - 2TET H34 84 3.241 0.143 2.431 - 2TET H35 85 3.134 0.222 2.319 - 2TET H36 86 3.092 0.205 2.493 - 2TET H37 87 3.301 0.824 2.298 - 2TET H38 88 3.497 0.840 2.441 - 3TET C45 89 3.483 0.419 2.431 - 3TET O5 90 3.471 0.501 2.518 - 3TET C46 91 3.607 0.411 2.357 - 3TET C47 92 3.729 0.471 2.413 - 3TET C48 93 3.841 0.476 2.328 - 3TET C49 94 3.847 0.416 2.201 - 3TET C50 95 3.978 0.414 2.120 - 3TET C51 96 4.030 0.308 2.033 - 3TET C52 97 4.146 0.329 1.956 - 3TET C53 98 4.209 0.451 1.956 - 3TET O6 99 4.328 0.478 1.892 - 3TET C54 100 4.387 0.385 1.798 - 3TET C55 101 4.155 0.560 2.032 - 3TET C56 102 4.042 0.543 2.111 - 3TET C57 103 3.967 0.178 2.028 - 3TET C58 104 3.922 0.123 1.909 - 3TET C59 105 3.856 -0.002 1.907 - 3TET C60 106 3.845 -0.082 2.025 - 3TET C61 107 3.881 -0.031 2.149 - 3TET C62 108 3.945 0.099 2.148 - 3TET C63 109 3.851 -0.108 2.272 - 3TET N3 110 3.842 -0.028 2.389 - 3TET C64 111 3.962 -0.202 2.311 - 3TET C65 112 3.732 0.354 2.153 - 3TET C66 113 3.609 0.352 2.226 - 3TET H39 114 3.725 0.527 2.505 - 3TET H40 115 3.929 0.526 2.368 - 3TET H41 116 4.189 0.248 1.899 - 3TET H42 117 4.400 0.287 1.843 - 3TET H43 118 4.485 0.418 1.764 - 3TET H44 119 4.322 0.364 1.713 - 3TET H45 120 4.207 0.655 2.029 - 3TET H46 121 4.003 0.632 2.160 - 3TET H47 122 3.931 0.177 1.816 - 3TET H48 123 3.816 -0.034 1.812 - 3TET H49 124 3.791 -0.176 2.012 - 3TET H50 125 3.980 0.146 2.239 - 3TET H51 126 3.756 -0.160 2.259 - 3TET H52 127 3.922 -0.021 2.452 - 3TET H53 128 3.989 -0.264 2.224 - 3TET H54 129 3.935 -0.272 2.390 - 3TET H55 130 4.048 -0.147 2.347 - 3TET H56 131 3.730 0.305 2.057 - 3TET H57 132 3.523 0.317 2.170 - 4TET C67 133 3.729 0.035 2.431 - 4TET O7 134 3.634 0.046 2.357 - 4TET C68 135 3.727 0.122 2.554 - 4TET C69 136 3.601 0.150 2.611 - 4TET C70 137 3.596 0.237 2.722 - 4TET C71 138 3.711 0.294 2.779 - 4TET C72 139 3.709 0.389 2.900 - 4TET C73 140 3.793 0.365 3.019 - 4TET C74 141 3.794 0.460 3.118 - 4TET C75 142 3.710 0.579 3.110 - 4TET O8 143 3.692 0.647 3.229 - 4TET C76 144 3.565 0.712 3.243 - 4TET C77 145 3.623 0.595 2.995 - 4TET C78 146 3.634 0.503 2.891 - 4TET C79 147 3.870 0.236 3.034 - 4TET C80 148 3.998 0.250 3.088 - 4TET C81 149 4.083 0.138 3.110 - 4TET C82 150 4.043 0.006 3.072 - 4TET C83 151 3.918 -0.006 3.012 - 4TET C84 152 3.838 0.106 2.995 - 4TET C85 153 3.887 -0.138 2.942 - 4TET N4 154 3.885 -0.121 2.800 - 4TET C86 155 3.743 -0.188 2.982 - 4TET C87 156 3.833 0.265 2.713 - 4TET C88 157 3.840 0.184 2.604 - 4TET H58 158 3.509 0.102 2.577 - 4TET H59 159 3.497 0.269 2.752 - 4TET H60 160 3.855 0.434 3.204 - 4TET H61 161 3.548 0.798 3.178 - 4TET H62 162 3.553 0.748 3.346 - 4TET H63 163 3.487 0.636 3.233 - 4TET H64 164 3.567 0.688 2.990 - 4TET H65 165 3.588 0.530 2.796 - 4TET H66 166 4.036 0.345 3.122 - 4TET H67 167 4.173 0.143 3.170 - 4TET H68 168 4.114 -0.076 3.083 - 4TET H69 169 3.740 0.102 2.948 - 4TET H70 170 3.952 -0.222 2.969 - 4TET H71 171 3.858 -0.025 2.775 - 4TET H72 172 3.713 -0.277 2.925 - 4TET H73 173 3.672 -0.108 2.959 - 4TET H74 174 3.732 -0.207 3.089 - 4TET H75 175 3.925 0.310 2.749 - 4TET H76 176 3.935 0.168 2.553 - 5CAP C89 177 3.753 1.005 1.811 - 5CAP O9 178 3.742 1.050 1.948 - 5CAP H77 179 3.719 0.903 1.793 - 5CAP H78 180 3.858 1.000 1.782 - 5CAP H79 181 3.698 1.069 1.741 - 6CAP C90 182 4.255 -0.239 2.607 - 6CAP C91 183 4.198 -0.288 2.736 - 6CAP C92 184 4.269 -0.211 2.852 - 6CAP C93 185 4.227 -0.432 2.748 - 6CAP O10 186 4.055 -0.273 2.753 - 6CAP C94 187 3.992 -0.155 2.722 - 6CAP O11 188 4.023 -0.084 2.628 - 6CAP H80 189 4.272 -0.131 2.607 - 6CAP H81 190 4.185 -0.261 2.526 - 6CAP H82 191 4.350 -0.289 2.585 - 6CAP H83 192 4.224 -0.234 2.949 - 6CAP H84 193 4.257 -0.102 2.840 - 6CAP H85 194 4.374 -0.240 2.854 - 6CAP H86 195 4.333 -0.457 2.743 - 6CAP H87 196 4.195 -0.475 2.843 - 6CAP H88 197 4.177 -0.485 2.666 - 4.31156 4.31156 4.31156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 41800.0 - 197 - 1TET C1 1 3.591 1.045 1.946 - 1TET O1 2 3.489 1.012 1.885 - 1TET C2 3 3.580 1.110 2.078 - 1TET C3 4 3.454 1.144 2.134 - 1TET C4 5 3.453 1.200 2.265 - 1TET C5 6 3.572 1.239 2.329 - 1TET C6 7 3.578 1.322 2.452 - 1TET C7 8 3.677 1.307 2.555 - 1TET C8 9 3.676 1.395 2.668 - 1TET C9 10 3.582 1.492 2.679 - 1TET O2 11 3.588 1.559 2.797 - 1TET C10 12 3.472 1.639 2.837 - 1TET C11 13 3.478 1.501 2.579 - 1TET C12 14 3.480 1.417 2.468 - 1TET C13 15 3.787 1.206 2.554 - 1TET C14 16 3.922 1.240 2.565 - 1TET C15 17 4.025 1.151 2.578 - 1TET C16 18 3.999 1.016 2.570 - 1TET C17 19 3.868 0.970 2.555 - 1TET C18 20 3.764 1.070 2.541 - 1TET C19 21 3.839 0.825 2.549 - 1TET N1 22 3.717 0.796 2.470 - 1TET C20 23 3.809 0.772 2.689 - 1TET C21 24 3.695 1.210 2.265 - 1TET C22 25 3.696 1.139 2.150 - 1TET H1 26 3.360 1.122 2.083 - 1TET H2 27 3.363 1.207 2.326 - 1TET H3 28 3.750 1.377 2.745 - 1TET H4 29 3.457 1.718 2.763 - 1TET H5 30 3.491 1.688 2.933 - 1TET H6 31 3.381 1.580 2.851 - 1TET H7 32 3.394 1.570 2.588 - 1TET H8 33 3.407 1.424 2.388 - 1TET H9 34 3.939 1.346 2.553 - 1TET H10 35 4.128 1.183 2.580 - 1TET H11 36 4.078 0.946 2.593 - 1TET H12 37 3.660 1.038 2.529 - 1TET H13 38 3.929 0.779 2.507 - 1TET H14 39 3.645 0.733 2.504 - 1TET H15 40 3.764 0.673 2.685 - 1TET H16 41 3.733 0.832 2.739 - 1TET H17 42 3.910 0.769 2.733 - 1TET H18 43 3.793 1.224 2.310 - 1TET H19 44 3.793 1.105 2.114 - 2TET C23 45 3.720 0.802 2.335 - 2TET O3 46 3.824 0.841 2.278 - 2TET C24 47 3.593 0.785 2.258 - 2TET C25 48 3.596 0.750 2.120 - 2TET C26 49 3.470 0.722 2.060 - 2TET C27 50 3.350 0.745 2.129 - 2TET C28 51 3.215 0.726 2.071 - 2TET C29 52 3.107 0.663 2.138 - 2TET C30 53 2.979 0.663 2.073 - 2TET C31 54 2.965 0.710 1.943 - 2TET O4 55 2.838 0.693 1.888 - 2TET C32 56 2.806 0.756 1.767 - 2TET C33 57 3.073 0.770 1.877 - 2TET C34 58 3.200 0.778 1.940 - 2TET C35 59 3.107 0.599 2.270 - 2TET C36 60 3.009 0.619 2.368 - 2TET C37 61 3.014 0.549 2.491 - 2TET C38 62 3.119 0.466 2.525 - 2TET C39 63 3.220 0.446 2.428 - 2TET C40 64 3.213 0.510 2.300 - 2TET C41 65 3.334 0.357 2.460 - 2TET N2 66 3.458 0.389 2.383 - 2TET C42 67 3.291 0.211 2.423 - 2TET C43 68 3.356 0.796 2.257 - 2TET C44 69 3.473 0.801 2.324 - 2TET H20 70 3.685 0.737 2.058 - 2TET H21 71 3.472 0.694 1.955 - 2TET H22 72 2.888 0.625 2.117 - 2TET H23 73 2.699 0.754 1.745 - 2TET H24 74 2.863 0.719 1.682 - 2TET H25 75 2.834 0.862 1.776 - 2TET H26 76 3.064 0.816 1.779 - 2TET H27 77 3.284 0.823 1.889 - 2TET H28 78 2.931 0.693 2.355 - 2TET H29 79 2.949 0.573 2.575 - 2TET H30 80 3.116 0.414 2.620 - 2TET H31 81 3.284 0.479 2.223 - 2TET H32 82 3.354 0.358 2.568 - 2TET H33 83 3.494 0.314 2.325 - 2TET H34 84 3.271 0.198 2.316 - 2TET H35 85 3.196 0.190 2.474 - 2TET H36 86 3.360 0.134 2.458 - 2TET H37 87 3.267 0.829 2.309 - 2TET H38 88 3.475 0.831 2.429 - 3TET C45 89 3.563 0.468 2.433 - 3TET O5 90 3.546 0.550 2.524 - 3TET C46 91 3.702 0.464 2.368 - 3TET C47 92 3.819 0.499 2.440 - 3TET C48 93 3.946 0.485 2.387 - 3TET C49 94 3.964 0.432 2.261 - 3TET C50 95 4.097 0.423 2.200 - 3TET C51 96 4.145 0.315 2.120 - 3TET C52 97 4.268 0.336 2.060 - 3TET C53 98 4.344 0.454 2.068 - 3TET O6 99 4.464 0.452 2.000 - 3TET C54 100 4.561 0.568 2.004 - 3TET C55 101 4.295 0.562 2.146 - 3TET C56 102 4.173 0.548 2.210 - 3TET C57 103 4.067 0.196 2.095 - 3TET C58 104 4.060 0.150 1.965 - 3TET C59 105 3.978 0.037 1.930 - 3TET C60 106 3.910 -0.025 2.027 - 3TET C61 107 3.912 0.016 2.162 - 3TET C62 108 3.991 0.125 2.189 - 3TET C63 109 3.824 -0.058 2.257 - 3TET N3 110 3.818 0.007 2.388 - 3TET C64 111 3.877 -0.199 2.282 - 3TET C65 112 3.850 0.399 2.187 - 3TET C66 113 3.721 0.413 2.238 - 3TET H39 114 3.810 0.528 2.544 - 3TET H40 115 4.026 0.523 2.451 - 3TET H41 116 4.310 0.255 2.001 - 3TET H42 117 4.517 0.663 1.974 - 3TET H43 118 4.641 0.543 1.934 - 3TET H44 119 4.612 0.578 2.100 - 3TET H45 120 4.345 0.658 2.156 - 3TET H46 121 4.136 0.632 2.269 - 3TET H47 122 4.115 0.199 1.885 - 3TET H48 123 3.985 0.000 1.828 - 3TET H49 124 3.863 -0.119 2.001 - 3TET H50 125 3.999 0.162 2.291 - 3TET H51 126 3.722 -0.062 2.217 - 3TET H52 127 3.885 -0.025 2.458 - 3TET H53 128 3.877 -0.262 2.192 - 3TET H54 129 3.806 -0.253 2.346 - 3TET H55 130 3.975 -0.197 2.328 - 3TET H56 131 3.865 0.361 2.086 - 3TET H57 132 3.637 0.385 2.176 - 4TET C67 133 3.719 0.088 2.429 - 4TET O7 134 3.611 0.084 2.376 - 4TET C68 135 3.727 0.155 2.554 - 4TET C69 136 3.610 0.180 2.631 - 4TET C70 137 3.614 0.255 2.750 - 4TET C71 138 3.738 0.311 2.796 - 4TET C72 139 3.738 0.393 2.919 - 4TET C73 140 3.820 0.378 3.034 - 4TET C74 141 3.806 0.466 3.143 - 4TET C75 142 3.704 0.568 3.143 - 4TET O8 143 3.696 0.649 3.252 - 4TET C76 144 3.683 0.790 3.229 - 4TET C77 145 3.627 0.583 3.030 - 4TET C78 146 3.644 0.498 2.920 - 4TET C79 147 3.921 0.272 3.042 - 4TET C80 148 4.046 0.293 3.105 - 4TET C81 149 4.138 0.185 3.120 - 4TET C82 150 4.105 0.057 3.068 - 4TET C83 151 3.974 0.031 3.017 - 4TET C84 152 3.885 0.139 3.007 - 4TET C85 153 3.941 -0.101 2.954 - 4TET N4 154 3.947 -0.076 2.812 - 4TET C86 155 3.809 -0.161 3.000 - 4TET C87 156 3.850 0.277 2.725 - 4TET C88 157 3.844 0.206 2.602 - 4TET H58 158 3.509 0.156 2.601 - 4TET H59 159 3.527 0.276 2.810 - 4TET H60 160 3.869 0.459 3.231 - 4TET H61 161 3.577 0.815 3.222 - 4TET H62 162 3.738 0.823 3.140 - 4TET H63 163 3.722 0.841 3.317 - 4TET H64 164 3.550 0.661 3.028 - 4TET H65 165 3.578 0.515 2.837 - 4TET H66 166 4.077 0.392 3.137 - 4TET H67 167 4.236 0.206 3.162 - 4TET H68 168 4.176 -0.025 3.079 - 4TET H69 169 3.791 0.120 2.958 - 4TET H70 170 4.022 -0.171 2.980 - 4TET H71 171 3.921 0.016 2.778 - 4TET H72 172 3.790 -0.253 2.944 - 4TET H73 173 3.721 -0.099 2.979 - 4TET H74 174 3.801 -0.196 3.103 - 4TET H75 175 3.946 0.313 2.760 - 4TET H76 176 3.932 0.189 2.541 - 5CAP C89 177 3.718 0.985 1.763 - 5CAP O9 178 3.718 1.039 1.897 - 5CAP H77 179 3.691 1.059 1.686 - 5CAP H78 180 3.664 0.892 1.747 - 5CAP H79 181 3.821 0.962 1.735 - 6CAP C90 182 3.872 -0.461 2.585 - 6CAP C91 183 4.002 -0.418 2.658 - 6CAP C92 184 4.119 -0.390 2.564 - 6CAP C93 185 4.039 -0.545 2.745 - 6CAP O10 186 3.986 -0.304 2.754 - 6CAP C94 187 3.958 -0.171 2.715 - 6CAP O11 188 3.950 -0.131 2.605 - 6CAP H80 189 3.839 -0.371 2.532 - 6CAP H81 190 3.797 -0.485 2.659 - 6CAP H82 191 3.892 -0.546 2.520 - 6CAP H83 192 4.182 -0.316 2.615 - 6CAP H84 193 4.085 -0.342 2.472 - 6CAP H85 194 4.166 -0.483 2.533 - 6CAP H86 195 4.140 -0.535 2.785 - 6CAP H87 196 3.967 -0.551 2.826 - 6CAP H88 197 4.036 -0.634 2.680 - 4.33148 4.33148 4.33148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42600.0 - 197 - 1TET C1 1 3.584 1.033 1.983 - 1TET O1 2 3.477 1.059 1.927 - 1TET C2 3 3.611 1.093 2.117 - 1TET C3 4 3.498 1.132 2.197 - 1TET C4 5 3.520 1.206 2.310 - 1TET C5 6 3.650 1.226 2.361 - 1TET C6 7 3.667 1.308 2.482 - 1TET C7 8 3.749 1.284 2.594 - 1TET C8 9 3.754 1.373 2.703 - 1TET C9 10 3.674 1.490 2.706 - 1TET O2 11 3.674 1.575 2.812 - 1TET C10 12 3.803 1.614 2.865 - 1TET C11 13 3.594 1.515 2.595 - 1TET C12 14 3.597 1.428 2.492 - 1TET C13 15 3.833 1.166 2.599 - 1TET C14 16 3.965 1.175 2.644 - 1TET C15 17 4.045 1.055 2.663 - 1TET C16 18 3.985 0.930 2.642 - 1TET C17 19 3.853 0.920 2.592 - 1TET C18 20 3.778 1.035 2.569 - 1TET C19 21 3.797 0.779 2.574 - 1TET N1 22 3.682 0.785 2.480 - 1TET C20 23 3.751 0.715 2.704 - 1TET C21 24 3.756 1.168 2.295 - 1TET C22 25 3.738 1.109 2.169 - 1TET H1 26 3.397 1.106 2.164 - 1TET H2 27 3.434 1.252 2.360 - 1TET H3 28 3.810 1.355 2.794 - 1TET H4 29 3.891 1.604 2.801 - 1TET H5 30 3.826 1.543 2.945 - 1TET H6 31 3.808 1.720 2.895 - 1TET H7 32 3.520 1.595 2.591 - 1TET H8 33 3.530 1.449 2.408 - 1TET H9 34 4.004 1.272 2.674 - 1TET H10 35 4.150 1.063 2.686 - 1TET H11 36 4.033 0.835 2.660 - 1TET H12 37 3.675 1.020 2.535 - 1TET H13 38 3.880 0.716 2.541 - 1TET H14 39 3.591 0.766 2.522 - 1TET H15 40 3.838 0.719 2.771 - 1TET H16 41 3.716 0.614 2.683 - 1TET H17 42 3.670 0.773 2.748 - 1TET H18 43 3.854 1.181 2.342 - 1TET H19 44 3.815 1.058 2.112 - 2TET C23 45 3.691 0.769 2.346 - 2TET O3 46 3.804 0.760 2.300 - 2TET C24 47 3.572 0.774 2.264 - 2TET C25 48 3.577 0.714 2.138 - 2TET C26 49 3.461 0.716 2.059 - 2TET C27 50 3.337 0.765 2.112 - 2TET C28 51 3.214 0.757 2.033 - 2TET C29 52 3.093 0.702 2.075 - 2TET C30 53 2.981 0.715 1.989 - 2TET C31 54 2.992 0.772 1.859 - 2TET O4 55 2.899 0.782 1.763 - 2TET C32 56 2.759 0.776 1.805 - 2TET C33 57 3.117 0.823 1.820 - 2TET C34 58 3.225 0.813 1.907 - 2TET C35 59 3.075 0.629 2.202 - 2TET C36 60 2.960 0.655 2.284 - 2TET C37 61 2.940 0.588 2.405 - 2TET C38 62 3.035 0.490 2.451 - 2TET C39 63 3.147 0.462 2.369 - 2TET C40 64 3.168 0.531 2.246 - 2TET C41 65 3.246 0.353 2.417 - 2TET N2 66 3.377 0.357 2.356 - 2TET C42 67 3.188 0.214 2.375 - 2TET C43 68 3.336 0.825 2.234 - 2TET C44 69 3.455 0.828 2.314 - 2TET H20 70 3.670 0.680 2.093 - 2TET H21 71 3.460 0.665 1.964 - 2TET H22 72 2.889 0.667 2.018 - 2TET H23 73 2.729 0.861 1.866 - 2TET H24 74 2.735 0.680 1.851 - 2TET H25 75 2.710 0.770 1.707 - 2TET H26 76 3.131 0.867 1.721 - 2TET H27 77 3.321 0.859 1.879 - 2TET H28 78 2.894 0.735 2.254 - 2TET H29 79 2.858 0.622 2.468 - 2TET H30 80 3.023 0.432 2.541 - 2TET H31 81 3.251 0.501 2.184 - 2TET H32 82 3.258 0.360 2.526 - 2TET H33 83 3.403 0.286 2.288 - 2TET H34 84 3.092 0.202 2.425 - 2TET H35 85 3.244 0.126 2.406 - 2TET H36 86 3.179 0.206 2.265 - 2TET H37 87 3.239 0.868 2.260 - 2TET H38 88 3.447 0.878 2.410 - 3TET C45 89 3.484 0.429 2.401 - 3TET O5 90 3.462 0.505 2.497 - 3TET C46 91 3.617 0.415 2.340 - 3TET C47 92 3.735 0.458 2.408 - 3TET C48 93 3.861 0.445 2.341 - 3TET C49 94 3.875 0.388 2.215 - 3TET C50 95 4.010 0.380 2.153 - 3TET C51 96 4.061 0.267 2.092 - 3TET C52 97 4.184 0.271 2.023 - 3TET C53 98 4.268 0.382 2.037 - 3TET O6 99 4.389 0.370 1.970 - 3TET C54 100 4.492 0.463 2.000 - 3TET C55 101 4.215 0.497 2.099 - 3TET C56 102 4.089 0.495 2.154 - 3TET C57 103 3.986 0.141 2.075 - 3TET C58 104 3.979 0.075 1.953 - 3TET C59 105 3.895 -0.038 1.933 - 3TET C60 106 3.835 -0.096 2.038 - 3TET C61 107 3.849 -0.042 2.173 - 3TET C62 108 3.932 0.074 2.186 - 3TET C63 109 3.796 -0.124 2.288 - 3TET N3 110 3.777 -0.042 2.409 - 3TET C64 111 3.885 -0.241 2.320 - 3TET C65 112 3.760 0.339 2.152 - 3TET C66 113 3.637 0.356 2.213 - 3TET H39 114 3.721 0.497 2.508 - 3TET H40 115 3.946 0.476 2.402 - 3TET H41 116 4.225 0.187 1.969 - 3TET H42 117 4.467 0.567 1.976 - 3TET H43 118 4.584 0.431 1.953 - 3TET H44 119 4.513 0.466 2.107 - 3TET H45 120 4.271 0.590 2.103 - 3TET H46 121 4.046 0.585 2.196 - 3TET H47 122 4.019 0.128 1.867 - 3TET H48 123 3.876 -0.067 1.830 - 3TET H49 124 3.769 -0.178 2.011 - 3TET H50 125 3.939 0.125 2.282 - 3TET H51 126 3.701 -0.167 2.256 - 3TET H52 127 3.858 -0.011 2.463 - 3TET H53 128 3.975 -0.197 2.361 - 3TET H54 129 3.910 -0.289 2.225 - 3TET H55 130 3.834 -0.311 2.387 - 3TET H56 131 3.769 0.299 2.052 - 3TET H57 132 3.548 0.332 2.156 - 4TET C67 133 3.664 0.035 2.428 - 4TET O7 134 3.573 0.035 2.344 - 4TET C68 135 3.664 0.124 2.543 - 4TET C69 136 3.545 0.165 2.601 - 4TET C70 137 3.547 0.249 2.712 - 4TET C71 138 3.672 0.293 2.764 - 4TET C72 139 3.666 0.385 2.877 - 4TET C73 140 3.752 0.383 2.989 - 4TET C74 141 3.730 0.472 3.098 - 4TET C75 142 3.620 0.558 3.106 - 4TET O8 143 3.583 0.638 3.214 - 4TET C76 144 3.634 0.608 3.343 - 4TET C77 145 3.542 0.565 2.995 - 4TET C78 146 3.563 0.479 2.886 - 4TET C79 147 3.872 0.299 3.002 - 4TET C80 148 3.992 0.342 3.053 - 4TET C81 149 4.095 0.253 3.087 - 4TET C82 150 4.078 0.120 3.066 - 4TET C83 151 3.965 0.065 3.012 - 4TET C84 152 3.860 0.157 2.984 - 4TET C85 153 3.957 -0.079 2.975 - 4TET N4 154 3.930 -0.082 2.829 - 4TET C86 155 3.848 -0.160 3.049 - 4TET C87 156 3.792 0.254 2.705 - 4TET C88 157 3.788 0.171 2.597 - 4TET H58 158 3.447 0.143 2.560 - 4TET H59 159 3.454 0.278 2.760 - 4TET H60 160 3.800 0.466 3.180 - 4TET H61 161 3.580 0.672 3.414 - 4TET H62 162 3.740 0.632 3.347 - 4TET H63 163 3.612 0.501 3.358 - 4TET H64 164 3.460 0.636 2.999 - 4TET H65 165 3.493 0.489 2.804 - 4TET H66 166 4.012 0.448 3.056 - 4TET H67 167 4.188 0.291 3.131 - 4TET H68 168 4.163 0.053 3.080 - 4TET H69 169 3.763 0.119 2.952 - 4TET H70 170 4.051 -0.128 3.001 - 4TET H71 171 3.849 -0.028 2.799 - 4TET H72 172 3.750 -0.119 3.027 - 4TET H73 173 3.875 -0.143 3.153 - 4TET H74 174 3.856 -0.266 3.020 - 4TET H75 175 3.884 0.297 2.743 - 4TET H76 176 3.883 0.143 2.553 - 5CAP C89 177 3.652 0.894 1.807 - 5CAP O9 178 3.683 0.958 1.928 - 5CAP H77 179 3.570 0.824 1.816 - 5CAP H78 180 3.738 0.833 1.778 - 5CAP H79 181 3.631 0.973 1.733 - 6CAP C90 182 4.227 -0.229 2.551 - 6CAP C91 183 4.258 -0.152 2.684 - 6CAP C92 184 4.306 -0.013 2.643 - 6CAP C93 185 4.372 -0.215 2.765 - 6CAP O10 186 4.144 -0.147 2.773 - 6CAP C94 187 4.028 -0.095 2.734 - 6CAP O11 188 3.995 -0.067 2.618 - 6CAP H80 189 4.177 -0.164 2.478 - 6CAP H81 190 4.159 -0.310 2.579 - 6CAP H82 191 4.320 -0.268 2.509 - 6CAP H83 192 4.229 0.042 2.586 - 6CAP H84 193 4.388 -0.034 2.574 - 6CAP H85 194 4.342 0.052 2.723 - 6CAP H86 195 4.465 -0.229 2.709 - 6CAP H87 196 4.405 -0.149 2.845 - 6CAP H88 197 4.345 -0.315 2.800 - 4.32722 4.32722 4.32722 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46800.0 - 197 - 1TET C1 1 3.592 1.204 2.123 - 1TET O1 2 3.660 1.281 2.058 - 1TET C2 3 3.596 1.216 2.273 - 1TET C3 4 3.501 1.138 2.345 - 1TET C4 5 3.497 1.147 2.485 - 1TET C5 6 3.598 1.220 2.552 - 1TET C6 7 3.604 1.208 2.699 - 1TET C7 8 3.729 1.181 2.764 - 1TET C8 9 3.740 1.198 2.901 - 1TET C9 10 3.632 1.236 2.984 - 1TET O2 11 3.653 1.235 3.117 - 1TET C10 12 3.549 1.286 3.209 - 1TET C11 13 3.509 1.267 2.919 - 1TET C12 14 3.497 1.253 2.780 - 1TET C13 15 3.846 1.125 2.691 - 1TET C14 16 3.972 1.188 2.695 - 1TET C15 17 4.075 1.133 2.625 - 1TET C16 18 4.065 1.021 2.543 - 1TET C17 19 3.942 0.947 2.543 - 1TET C18 20 3.836 1.004 2.618 - 1TET C19 21 3.932 0.815 2.472 - 1TET N1 22 3.806 0.803 2.392 - 1TET C20 23 3.948 0.698 2.577 - 1TET C21 24 3.683 1.299 2.481 - 1TET C22 25 3.688 1.301 2.339 - 1TET H1 26 3.440 1.066 2.293 - 1TET H2 27 3.428 1.088 2.546 - 1TET H3 28 3.830 1.177 2.959 - 1TET H4 29 3.576 1.282 3.314 - 1TET H5 30 3.462 1.221 3.203 - 1TET H6 31 3.521 1.387 3.177 - 1TET H7 32 3.422 1.293 2.978 - 1TET H8 33 3.413 1.294 2.725 - 1TET H9 34 3.988 1.279 2.753 - 1TET H10 35 4.172 1.182 2.629 - 1TET H11 36 4.150 0.978 2.492 - 1TET H12 37 3.739 0.956 2.620 - 1TET H13 38 4.017 0.805 2.403 - 1TET H14 39 3.717 0.808 2.442 - 1TET H15 40 4.032 0.706 2.647 - 1TET H16 41 3.959 0.603 2.524 - 1TET H17 42 3.852 0.692 2.628 - 1TET H18 43 3.760 1.355 2.533 - 1TET H19 44 3.758 1.358 2.278 - 2TET C23 45 3.797 0.762 2.257 - 2TET O3 46 3.902 0.745 2.195 - 2TET C24 47 3.671 0.731 2.183 - 2TET C25 48 3.655 0.673 2.057 - 2TET C26 49 3.534 0.654 1.989 - 2TET C27 50 3.414 0.692 2.054 - 2TET C28 51 3.276 0.693 1.985 - 2TET C29 52 3.152 0.664 2.045 - 2TET C30 53 3.040 0.670 1.967 - 2TET C31 54 3.038 0.722 1.839 - 2TET O4 55 2.920 0.738 1.773 - 2TET C32 56 2.796 0.757 1.846 - 2TET C33 57 3.159 0.759 1.780 - 2TET C34 58 3.280 0.740 1.845 - 2TET C35 59 3.128 0.619 2.179 - 2TET C36 60 3.024 0.665 2.252 - 2TET C37 61 2.999 0.616 2.378 - 2TET C38 62 3.090 0.525 2.437 - 2TET C39 63 3.192 0.474 2.366 - 2TET C40 64 3.211 0.520 2.236 - 2TET C41 65 3.285 0.377 2.428 - 2TET N2 66 3.411 0.365 2.354 - 2TET C42 67 3.217 0.241 2.415 - 2TET C43 68 3.427 0.741 2.188 - 2TET C44 69 3.546 0.762 2.249 - 2TET H20 70 3.744 0.637 2.005 - 2TET H21 71 3.520 0.607 1.891 - 2TET H22 72 2.945 0.636 2.005 - 2TET H23 73 2.714 0.802 1.789 - 2TET H24 74 2.815 0.828 1.927 - 2TET H25 75 2.771 0.661 1.893 - 2TET H26 76 3.159 0.801 1.679 - 2TET H27 77 3.374 0.772 1.800 - 2TET H28 78 2.970 0.746 2.204 - 2TET H29 79 2.909 0.646 2.431 - 2TET H30 80 3.080 0.491 2.539 - 2TET H31 81 3.296 0.484 2.178 - 2TET H32 82 3.302 0.395 2.533 - 2TET H33 83 3.431 0.285 2.294 - 2TET H34 84 3.125 0.243 2.474 - 2TET H35 85 3.281 0.163 2.460 - 2TET H36 86 3.181 0.214 2.316 - 2TET H37 87 3.342 0.783 2.242 - 2TET H38 88 3.545 0.809 2.348 - 3TET C45 89 3.524 0.441 2.375 - 3TET O5 90 3.525 0.530 2.458 - 3TET C46 91 3.645 0.412 2.294 - 3TET C47 92 3.779 0.435 2.346 - 3TET C48 93 3.893 0.397 2.269 - 3TET C49 94 3.877 0.339 2.140 - 3TET C50 95 3.995 0.310 2.059 - 3TET C51 96 4.025 0.176 2.009 - 3TET C52 97 4.134 0.159 1.921 - 3TET C53 98 4.230 0.264 1.903 - 3TET O6 99 4.334 0.247 1.814 - 3TET C54 100 4.402 0.364 1.765 - 3TET C55 101 4.207 0.390 1.958 - 3TET C56 102 4.089 0.409 2.028 - 3TET C57 103 3.935 0.058 2.021 - 3TET C58 104 3.893 -0.013 1.911 - 3TET C59 105 3.807 -0.120 1.921 - 3TET C60 106 3.757 -0.157 2.044 - 3TET C61 107 3.792 -0.081 2.163 - 3TET C62 108 3.878 0.030 2.147 - 3TET C63 109 3.751 -0.129 2.301 - 3TET N3 110 3.760 -0.028 2.402 - 3TET C64 111 3.854 -0.239 2.336 - 3TET C65 112 3.751 0.310 2.088 - 3TET C66 113 3.636 0.352 2.163 - 3TET H39 114 3.796 0.480 2.443 - 3TET H40 115 3.992 0.431 2.296 - 3TET H41 116 4.154 0.066 1.868 - 3TET H42 117 4.485 0.335 1.700 - 3TET H43 118 4.448 0.427 1.843 - 3TET H44 119 4.332 0.427 1.709 - 3TET H45 120 4.278 0.471 1.947 - 3TET H46 121 4.073 0.511 2.066 - 3TET H47 122 3.920 0.020 1.812 - 3TET H48 123 3.781 -0.167 1.827 - 3TET H49 124 3.690 -0.242 2.056 - 3TET H50 125 3.913 0.093 2.229 - 3TET H51 126 3.655 -0.181 2.303 - 3TET H52 127 3.837 -0.026 2.468 - 3TET H53 128 3.846 -0.261 2.443 - 3TET H54 129 3.958 -0.211 2.317 - 3TET H55 130 3.830 -0.330 2.281 - 3TET H56 131 3.734 0.267 1.991 - 3TET H57 132 3.536 0.330 2.126 - 4TET C67 133 3.655 0.056 2.428 - 4TET O7 134 3.552 0.042 2.364 - 4TET C68 135 3.670 0.162 2.526 - 4TET C69 136 3.557 0.218 2.603 - 4TET C70 137 3.577 0.322 2.702 - 4TET C71 138 3.703 0.374 2.727 - 4TET C72 139 3.718 0.479 2.832 - 4TET C73 140 3.823 0.472 2.928 - 4TET C74 141 3.826 0.579 3.022 - 4TET C75 142 3.737 0.684 3.020 - 4TET O8 143 3.742 0.769 3.125 - 4TET C76 144 3.690 0.907 3.104 - 4TET C77 145 3.633 0.690 2.916 - 4TET C78 146 3.628 0.587 2.827 - 4TET C79 147 3.910 0.357 2.959 - 4TET C80 148 4.041 0.364 3.013 - 4TET C81 149 4.117 0.255 3.051 - 4TET C82 150 4.055 0.130 3.044 - 4TET C83 151 3.929 0.116 2.990 - 4TET C84 152 3.852 0.230 2.952 - 4TET C85 153 3.867 -0.023 2.975 - 4TET N4 154 3.857 -0.057 2.830 - 4TET C86 155 3.727 -0.024 3.043 - 4TET C87 156 3.816 0.322 2.660 - 4TET C88 157 3.795 0.217 2.564 - 4TET H58 158 3.462 0.168 2.588 - 4TET H59 159 3.490 0.360 2.756 - 4TET H60 160 3.896 0.583 3.104 - 4TET H61 161 3.581 0.911 3.094 - 4TET H62 162 3.732 0.946 3.011 - 4TET H63 163 3.725 0.961 3.192 - 4TET H64 164 3.567 0.776 2.912 - 4TET H65 165 3.546 0.585 2.757 - 4TET H66 166 4.085 0.463 3.008 - 4TET H67 167 4.219 0.272 3.084 - 4TET H68 168 4.109 0.040 3.071 - 4TET H69 169 3.754 0.214 2.910 - 4TET H70 170 3.922 -0.094 3.038 - 4TET H71 171 3.770 -0.029 2.785 - 4TET H72 172 3.659 0.025 2.972 - 4TET H73 173 3.736 0.028 3.139 - 4TET H74 174 3.686 -0.123 3.065 - 4TET H75 175 3.917 0.352 2.680 - 4TET H76 176 3.880 0.174 2.513 - 5CAP C89 177 3.533 1.082 1.924 - 5CAP O9 178 3.509 1.110 2.065 - 5CAP H77 179 3.518 1.175 1.867 - 5CAP H78 180 3.467 1.002 1.891 - 5CAP H79 181 3.639 1.054 1.913 - 6CAP C90 182 4.322 -0.145 2.818 - 6CAP C91 183 4.206 -0.130 2.725 - 6CAP C92 184 4.189 -0.269 2.654 - 6CAP C93 185 4.236 -0.019 2.621 - 6CAP O10 186 4.087 -0.091 2.805 - 6CAP C94 187 3.961 -0.073 2.748 - 6CAP O11 188 3.936 -0.074 2.628 - 6CAP H80 189 4.289 -0.196 2.909 - 6CAP H81 190 4.353 -0.043 2.841 - 6CAP H82 191 4.410 -0.194 2.775 - 6CAP H83 192 4.140 -0.347 2.713 - 6CAP H84 193 4.287 -0.301 2.617 - 6CAP H85 194 4.123 -0.261 2.566 - 6CAP H86 195 4.254 0.073 2.679 - 6CAP H87 196 4.320 -0.055 2.560 - 6CAP H88 197 4.150 0.002 2.558 - 4.32092 4.32092 4.32092 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 47000.0 - 197 - 1TET C1 1 3.502 1.194 2.109 - 1TET O1 2 3.570 1.230 2.012 - 1TET C2 3 3.550 1.214 2.247 - 1TET C3 4 3.468 1.176 2.357 - 1TET C4 5 3.512 1.194 2.490 - 1TET C5 6 3.638 1.258 2.513 - 1TET C6 7 3.675 1.284 2.654 - 1TET C7 8 3.792 1.237 2.712 - 1TET C8 9 3.830 1.283 2.840 - 1TET C9 10 3.757 1.381 2.906 - 1TET O2 11 3.808 1.414 3.029 - 1TET C10 12 3.758 1.531 3.092 - 1TET C11 13 3.635 1.427 2.850 - 1TET C12 14 3.600 1.383 2.723 - 1TET C13 15 3.885 1.141 2.647 - 1TET C14 16 4.028 1.169 2.642 - 1TET C15 17 4.112 1.069 2.586 - 1TET C16 18 4.059 0.948 2.557 - 1TET C17 19 3.917 0.925 2.550 - 1TET C18 20 3.834 1.024 2.592 - 1TET C19 21 3.864 0.784 2.515 - 1TET N1 22 3.743 0.794 2.430 - 1TET C20 23 3.830 0.721 2.656 - 1TET C21 24 3.716 1.297 2.402 - 1TET C22 25 3.670 1.272 2.270 - 1TET H1 26 3.372 1.123 2.351 - 1TET H2 27 3.446 1.157 2.567 - 1TET H3 28 3.915 1.236 2.888 - 1TET H4 29 3.653 1.519 3.119 - 1TET H5 30 3.756 1.618 3.025 - 1TET H6 31 3.814 1.551 3.184 - 1TET H7 32 3.562 1.489 2.903 - 1TET H8 33 3.512 1.424 2.674 - 1TET H9 34 4.058 1.271 2.665 - 1TET H10 35 4.216 1.093 2.570 - 1TET H11 36 4.119 0.865 2.521 - 1TET H12 37 3.727 1.013 2.586 - 1TET H13 38 3.941 0.724 2.465 - 1TET H14 39 3.651 0.795 2.472 - 1TET H15 40 3.923 0.706 2.713 - 1TET H16 41 3.787 0.621 2.646 - 1TET H17 42 3.751 0.779 2.703 - 1TET H18 43 3.810 1.349 2.413 - 1TET H19 44 3.735 1.302 2.189 - 2TET C23 45 3.739 0.768 2.295 - 2TET O3 46 3.839 0.744 2.231 - 2TET C24 47 3.612 0.768 2.225 - 2TET C25 48 3.592 0.695 2.112 - 2TET C26 49 3.472 0.680 2.050 - 2TET C27 50 3.360 0.748 2.103 - 2TET C28 51 3.227 0.747 2.038 - 2TET C29 52 3.109 0.705 2.104 - 2TET C30 53 2.991 0.723 2.026 - 2TET C31 54 2.985 0.765 1.895 - 2TET O4 55 2.858 0.771 1.849 - 2TET C32 56 2.843 0.774 1.705 - 2TET C33 57 3.103 0.807 1.836 - 2TET C34 58 3.224 0.788 1.906 - 2TET C35 59 3.099 0.643 2.237 - 2TET C36 60 2.993 0.679 2.324 - 2TET C37 61 2.985 0.612 2.448 - 2TET C38 62 3.077 0.511 2.483 - 2TET C39 63 3.175 0.468 2.396 - 2TET C40 64 3.190 0.541 2.275 - 2TET C41 65 3.265 0.356 2.444 - 2TET N2 66 3.384 0.348 2.357 - 2TET C42 67 3.192 0.221 2.442 - 2TET C43 68 3.370 0.832 2.217 - 2TET C44 69 3.498 0.840 2.277 - 2TET H20 70 3.677 0.633 2.086 - 2TET H21 71 3.454 0.611 1.968 - 2TET H22 72 2.901 0.684 2.072 - 2TET H23 73 2.884 0.865 1.661 - 2TET H24 74 2.738 0.773 1.675 - 2TET H25 75 2.889 0.687 1.657 - 2TET H26 76 3.104 0.865 1.745 - 2TET H27 77 3.319 0.827 1.870 - 2TET H28 78 2.926 0.759 2.294 - 2TET H29 79 2.905 0.651 2.510 - 2TET H30 80 3.065 0.463 2.580 - 2TET H31 81 3.271 0.523 2.206 - 2TET H32 82 3.304 0.376 2.544 - 2TET H33 83 3.389 0.270 2.290 - 2TET H34 84 3.102 0.226 2.505 - 2TET H35 85 3.263 0.142 2.465 - 2TET H36 86 3.147 0.197 2.345 - 2TET H37 87 3.285 0.887 2.256 - 2TET H38 88 3.516 0.912 2.356 - 3TET C45 89 3.495 0.429 2.363 - 3TET O5 90 3.500 0.509 2.457 - 3TET C46 91 3.616 0.396 2.290 - 3TET C47 92 3.741 0.436 2.337 - 3TET C48 93 3.859 0.413 2.262 - 3TET C49 94 3.860 0.341 2.143 - 3TET C50 95 3.982 0.316 2.058 - 3TET C51 96 4.020 0.191 2.000 - 3TET C52 97 4.136 0.179 1.915 - 3TET C53 98 4.214 0.289 1.900 - 3TET O6 99 4.329 0.292 1.820 - 3TET C54 100 4.336 0.202 1.709 - 3TET C55 101 4.188 0.410 1.959 - 3TET C56 102 4.071 0.420 2.037 - 3TET C57 103 3.941 0.065 2.022 - 3TET C58 104 3.912 -0.017 1.914 - 3TET C59 105 3.828 -0.131 1.930 - 3TET C60 106 3.793 -0.173 2.054 - 3TET C61 107 3.843 -0.105 2.170 - 3TET C62 108 3.906 0.021 2.154 - 3TET C63 109 3.813 -0.160 2.304 - 3TET N3 110 3.804 -0.058 2.404 - 3TET C64 111 3.917 -0.266 2.348 - 3TET C65 112 3.738 0.293 2.103 - 3TET C66 113 3.621 0.321 2.169 - 3TET H39 114 3.748 0.500 2.425 - 3TET H40 115 3.951 0.451 2.306 - 3TET H41 116 4.167 0.089 1.864 - 3TET H42 117 4.326 0.096 1.732 - 3TET H43 118 4.430 0.217 1.655 - 3TET H44 119 4.254 0.227 1.641 - 3TET H45 120 4.251 0.497 1.943 - 3TET H46 121 4.053 0.513 2.089 - 3TET H47 122 3.955 0.007 1.818 - 3TET H48 123 3.795 -0.191 1.846 - 3TET H49 124 3.724 -0.255 2.067 - 3TET H50 125 3.936 0.085 2.236 - 3TET H51 126 3.715 -0.210 2.302 - 3TET H52 127 3.876 -0.044 2.476 - 3TET H53 128 3.887 -0.308 2.444 - 3TET H54 129 4.018 -0.222 2.359 - 3TET H55 130 3.925 -0.347 2.275 - 3TET H56 131 3.744 0.236 2.012 - 3TET H57 132 3.526 0.290 2.128 - 4TET C67 133 3.687 0.014 2.433 - 4TET O7 134 3.590 -0.006 2.363 - 4TET C68 135 3.687 0.117 2.544 - 4TET C69 136 3.567 0.165 2.595 - 4TET C70 137 3.565 0.260 2.689 - 4TET C71 138 3.686 0.319 2.731 - 4TET C72 139 3.685 0.426 2.834 - 4TET C73 140 3.772 0.434 2.948 - 4TET C74 141 3.763 0.540 3.033 - 4TET C75 142 3.663 0.638 3.017 - 4TET O8 143 3.647 0.746 3.098 - 4TET C76 144 3.690 0.746 3.236 - 4TET C77 145 3.579 0.635 2.910 - 4TET C78 146 3.592 0.533 2.820 - 4TET C79 147 3.871 0.329 2.982 - 4TET C80 148 4.002 0.365 3.027 - 4TET C81 149 4.097 0.268 3.041 - 4TET C82 150 4.070 0.133 3.021 - 4TET C83 151 3.945 0.094 2.978 - 4TET C84 152 3.847 0.192 2.966 - 4TET C85 153 3.926 -0.053 2.940 - 4TET N4 154 3.928 -0.062 2.795 - 4TET C86 155 3.790 -0.117 2.983 - 4TET C87 156 3.805 0.283 2.672 - 4TET C88 157 3.806 0.188 2.575 - 4TET H58 158 3.477 0.110 2.567 - 4TET H59 159 3.469 0.295 2.727 - 4TET H60 160 3.825 0.551 3.122 - 4TET H61 161 3.797 0.770 3.238 - 4TET H62 162 3.667 0.649 3.281 - 4TET H63 163 3.638 0.821 3.295 - 4TET H64 164 3.492 0.700 2.911 - 4TET H65 165 3.527 0.534 2.733 - 4TET H66 166 4.028 0.463 3.064 - 4TET H67 167 4.189 0.294 3.093 - 4TET H68 168 4.146 0.061 3.051 - 4TET H69 169 3.748 0.162 2.931 - 4TET H70 170 4.009 -0.109 2.983 - 4TET H71 171 3.860 -0.010 2.740 - 4TET H72 172 3.704 -0.078 2.931 - 4TET H73 173 3.775 -0.092 3.089 - 4TET H74 174 3.789 -0.225 2.965 - 4TET H75 175 3.893 0.339 2.703 - 4TET H76 176 3.892 0.171 2.512 - 5CAP C89 177 3.329 1.118 1.954 - 5CAP O9 178 3.383 1.128 2.088 - 5CAP H77 179 3.234 1.065 1.964 - 5CAP H78 180 3.396 1.066 1.884 - 5CAP H79 181 3.319 1.215 1.905 - 6CAP C90 182 4.371 -0.203 2.816 - 6CAP C91 183 4.274 -0.133 2.716 - 6CAP C92 184 4.282 -0.216 2.581 - 6CAP C93 185 4.322 0.015 2.696 - 6CAP O10 186 4.146 -0.146 2.779 - 6CAP C94 187 4.045 -0.076 2.724 - 6CAP O11 188 4.038 -0.043 2.607 - 6CAP H80 189 4.350 -0.310 2.823 - 6CAP H81 190 4.363 -0.153 2.914 - 6CAP H82 191 4.473 -0.188 2.781 - 6CAP H83 192 4.249 -0.316 2.607 - 6CAP H84 193 4.386 -0.222 2.550 - 6CAP H85 194 4.218 -0.181 2.499 - 6CAP H86 195 4.266 0.067 2.617 - 6CAP H87 196 4.311 0.077 2.785 - 6CAP H88 197 4.427 0.006 2.671 - 4.33465 4.33465 4.33465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48000.0 - 197 - 1TET C1 1 3.262 1.116 2.143 - 1TET O1 2 3.272 1.088 2.027 - 1TET C2 3 3.370 1.175 2.217 - 1TET C3 4 3.374 1.179 2.358 - 1TET C4 5 3.476 1.242 2.431 - 1TET C5 6 3.574 1.311 2.360 - 1TET C6 7 3.682 1.390 2.430 - 1TET C7 8 3.822 1.363 2.423 - 1TET C8 9 3.905 1.431 2.510 - 1TET C9 10 3.853 1.522 2.608 - 1TET O2 11 3.932 1.577 2.708 - 1TET C10 12 4.073 1.535 2.716 - 1TET C11 13 3.718 1.550 2.612 - 1TET C12 14 3.633 1.485 2.526 - 1TET C13 15 3.881 1.267 2.326 - 1TET C14 16 3.986 1.309 2.237 - 1TET C15 17 4.057 1.222 2.155 - 1TET C16 18 4.037 1.085 2.162 - 1TET C17 19 3.941 1.035 2.251 - 1TET C18 20 3.863 1.127 2.332 - 1TET C19 21 3.927 0.886 2.264 - 1TET N1 22 3.785 0.853 2.261 - 1TET C20 23 3.982 0.835 2.391 - 1TET C21 24 3.574 1.312 2.221 - 1TET C22 25 3.477 1.245 2.152 - 1TET H1 26 3.296 1.130 2.415 - 1TET H2 27 3.475 1.238 2.539 - 1TET H3 28 4.010 1.402 2.498 - 1TET H4 29 4.074 1.426 2.720 - 1TET H5 30 4.103 1.573 2.813 - 1TET H6 31 4.129 1.566 2.628 - 1TET H7 32 3.675 1.613 2.690 - 1TET H8 33 3.526 1.502 2.534 - 1TET H9 34 4.011 1.415 2.227 - 1TET H10 35 4.108 1.260 2.068 - 1TET H11 36 4.092 1.020 2.094 - 1TET H12 37 3.788 1.085 2.398 - 1TET H13 38 3.988 0.836 2.188 - 1TET H14 39 3.728 0.891 2.337 - 1TET H15 40 3.950 0.901 2.472 - 1TET H16 41 4.092 0.834 2.391 - 1TET H17 42 3.939 0.738 2.417 - 1TET H18 43 3.665 1.355 2.181 - 1TET H19 44 3.474 1.241 2.044 - 2TET C23 45 3.725 0.783 2.156 - 2TET O3 46 3.799 0.753 2.059 - 2TET C24 47 3.576 0.753 2.164 - 2TET C25 48 3.514 0.679 2.061 - 2TET C26 49 3.379 0.656 2.055 - 2TET C27 50 3.292 0.718 2.136 - 2TET C28 51 3.148 0.708 2.110 - 2TET C29 52 3.052 0.688 2.212 - 2TET C30 53 2.916 0.676 2.173 - 2TET C31 54 2.874 0.699 2.045 - 2TET O4 55 2.739 0.693 2.016 - 2TET C32 56 2.698 0.645 1.889 - 2TET C33 57 2.970 0.719 1.946 - 2TET C34 58 3.105 0.730 1.982 - 2TET C35 59 3.087 0.674 2.355 - 2TET C36 60 3.028 0.762 2.444 - 2TET C37 61 3.069 0.768 2.578 - 2TET C38 62 3.169 0.683 2.620 - 2TET C39 63 3.235 0.600 2.529 - 2TET C40 64 3.183 0.590 2.403 - 2TET C41 65 3.343 0.499 2.573 - 2TET N2 66 3.457 0.497 2.485 - 2TET C42 67 3.274 0.363 2.580 - 2TET C43 68 3.350 0.797 2.233 - 2TET C44 69 3.485 0.816 2.250 - 2TET H20 70 3.579 0.636 1.984 - 2TET H21 71 3.346 0.595 1.972 - 2TET H22 72 2.838 0.646 2.244 - 2TET H23 73 2.761 0.559 1.869 - 2TET H24 74 2.713 0.714 1.806 - 2TET H25 75 2.594 0.615 1.902 - 2TET H26 76 2.947 0.734 1.841 - 2TET H27 77 3.180 0.743 1.905 - 2TET H28 78 2.945 0.819 2.403 - 2TET H29 79 3.020 0.841 2.644 - 2TET H30 80 3.200 0.695 2.724 - 2TET H31 81 3.225 0.524 2.329 - 2TET H32 82 3.375 0.534 2.672 - 2TET H33 83 3.441 0.466 2.389 - 2TET H34 84 3.241 0.319 2.487 - 2TET H35 85 3.189 0.375 2.649 - 2TET H36 86 3.337 0.285 2.624 - 2TET H37 87 3.284 0.854 2.298 - 2TET H38 88 3.525 0.886 2.323 - 3TET C45 89 3.584 0.478 2.541 - 3TET O5 90 3.602 0.485 2.658 - 3TET C46 91 3.703 0.451 2.446 - 3TET C47 92 3.827 0.414 2.499 - 3TET C48 93 3.935 0.400 2.420 - 3TET C49 94 3.929 0.415 2.282 - 3TET C50 95 4.051 0.393 2.204 - 3TET C51 96 4.065 0.300 2.099 - 3TET C52 97 4.183 0.307 2.018 - 3TET C53 98 4.281 0.394 2.042 - 3TET O6 99 4.385 0.387 1.955 - 3TET C54 100 4.492 0.483 1.972 - 3TET C55 101 4.267 0.480 2.151 - 3TET C56 102 4.158 0.476 2.239 - 3TET C57 103 3.967 0.205 2.061 - 3TET C58 104 3.934 0.178 1.928 - 3TET C59 105 3.850 0.076 1.896 - 3TET C60 106 3.790 -0.003 1.990 - 3TET C61 107 3.822 0.017 2.127 - 3TET C62 108 3.909 0.116 2.159 - 3TET C63 109 3.757 -0.084 2.230 - 3TET N3 110 3.764 -0.038 2.370 - 3TET C64 111 3.830 -0.222 2.224 - 3TET C65 112 3.804 0.438 2.224 - 3TET C66 113 3.697 0.472 2.308 - 3TET H39 114 3.835 0.416 2.607 - 3TET H40 115 4.031 0.382 2.466 - 3TET H41 116 4.207 0.234 1.941 - 3TET H42 117 4.544 0.478 2.068 - 3TET H43 118 4.456 0.585 1.957 - 3TET H44 119 4.575 0.462 1.904 - 3TET H45 120 4.341 0.558 2.162 - 3TET H46 121 4.156 0.536 2.329 - 3TET H47 122 3.983 0.231 1.847 - 3TET H48 123 3.828 0.062 1.790 - 3TET H49 124 3.715 -0.077 1.962 - 3TET H50 125 3.932 0.127 2.265 - 3TET H51 126 3.652 -0.097 2.207 - 3TET H52 127 3.848 -0.058 2.423 - 3TET H53 128 3.926 -0.207 2.274 - 3TET H54 129 3.839 -0.263 2.124 - 3TET H55 130 3.776 -0.298 2.282 - 3TET H56 131 3.812 0.451 2.116 - 3TET H57 132 3.608 0.503 2.254 - 4TET C67 133 3.651 0.014 2.436 - 4TET O7 134 3.534 0.012 2.390 - 4TET C68 135 3.670 0.066 2.573 - 4TET C69 136 3.558 0.087 2.660 - 4TET C70 137 3.573 0.144 2.783 - 4TET C71 138 3.697 0.189 2.827 - 4TET C72 139 3.699 0.272 2.960 - 4TET C73 140 3.785 0.247 3.072 - 4TET C74 141 3.774 0.329 3.187 - 4TET C75 142 3.686 0.434 3.197 - 4TET O8 143 3.680 0.527 3.302 - 4TET C76 144 3.716 0.487 3.430 - 4TET C77 145 3.600 0.456 3.085 - 4TET C78 146 3.605 0.377 2.976 - 4TET C79 147 3.891 0.144 3.068 - 4TET C80 148 4.022 0.178 3.103 - 4TET C81 149 4.130 0.092 3.093 - 4TET C82 150 4.098 -0.041 3.047 - 4TET C83 151 3.975 -0.076 3.010 - 4TET C84 152 3.869 0.013 3.027 - 4TET C85 153 3.947 -0.204 2.943 - 4TET N4 154 3.911 -0.177 2.805 - 4TET C86 155 3.838 -0.287 3.015 - 4TET C87 156 3.804 0.170 2.739 - 4TET C88 157 3.797 0.107 2.614 - 4TET H58 158 3.459 0.048 2.635 - 4TET H59 159 3.484 0.149 2.843 - 4TET H60 160 3.849 0.326 3.266 - 4TET H61 161 3.702 0.574 3.494 - 4TET H62 162 3.821 0.458 3.446 - 4TET H63 163 3.653 0.410 3.475 - 4TET H64 164 3.525 0.535 3.093 - 4TET H65 165 3.531 0.402 2.902 - 4TET H66 166 4.040 0.282 3.129 - 4TET H67 167 4.232 0.122 3.119 - 4TET H68 168 4.175 -0.118 3.038 - 4TET H69 169 3.767 -0.020 3.006 - 4TET H70 170 4.040 -0.262 2.952 - 4TET H71 171 3.835 -0.112 2.784 - 4TET H72 172 3.855 -0.287 3.123 - 4TET H73 173 3.846 -0.390 2.980 - 4TET H74 174 3.735 -0.256 2.998 - 4TET H75 175 3.906 0.193 2.773 - 4TET H76 176 3.888 0.106 2.555 - 5CAP C89 177 3.032 1.071 2.145 - 5CAP O9 178 3.149 1.105 2.215 - 5CAP H77 179 2.947 1.111 2.200 - 5CAP H78 180 3.026 0.962 2.150 - 5CAP H79 181 3.017 1.104 2.042 - 6CAP C90 182 4.311 -0.364 2.654 - 6CAP C91 183 4.216 -0.253 2.617 - 6CAP C92 184 4.188 -0.254 2.469 - 6CAP C93 185 4.276 -0.116 2.651 - 6CAP O10 186 4.104 -0.279 2.704 - 6CAP C94 187 3.995 -0.198 2.700 - 6CAP O11 188 3.960 -0.137 2.599 - 6CAP H80 189 4.385 -0.386 2.577 - 6CAP H81 190 4.253 -0.456 2.657 - 6CAP H82 191 4.362 -0.340 2.749 - 6CAP H83 192 4.287 -0.255 2.420 - 6CAP H84 193 4.132 -0.168 2.432 - 6CAP H85 194 4.128 -0.340 2.441 - 6CAP H86 195 4.375 -0.103 2.606 - 6CAP H87 196 4.208 -0.037 2.617 - 6CAP H88 197 4.284 -0.105 2.759 - 4.31917 4.31917 4.31917 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48400.0 - 197 - 1TET C1 1 3.244 1.143 2.067 - 1TET O1 2 3.237 1.124 1.944 - 1TET C2 3 3.368 1.201 2.121 - 1TET C3 4 3.379 1.220 2.258 - 1TET C4 5 3.502 1.284 2.306 - 1TET C5 6 3.600 1.336 2.230 - 1TET C6 7 3.716 1.411 2.285 - 1TET C7 8 3.853 1.382 2.256 - 1TET C8 9 3.956 1.466 2.305 - 1TET C9 10 3.927 1.561 2.401 - 1TET O2 11 4.034 1.629 2.449 - 1TET C10 12 4.005 1.742 2.537 - 1TET C11 13 3.795 1.580 2.427 - 1TET C12 14 3.686 1.511 2.375 - 1TET C13 15 3.889 1.274 2.165 - 1TET C14 16 3.961 1.304 2.052 - 1TET C15 17 4.004 1.201 1.970 - 1TET C16 18 3.963 1.073 1.995 - 1TET C17 19 3.887 1.046 2.110 - 1TET C18 20 3.856 1.147 2.196 - 1TET C19 21 3.840 0.902 2.142 - 1TET N1 22 3.693 0.884 2.146 - 1TET C20 23 3.898 0.860 2.277 - 1TET C21 24 3.584 1.316 2.088 - 1TET C22 25 3.473 1.243 2.036 - 1TET H1 26 3.297 1.181 2.318 - 1TET H2 27 3.524 1.278 2.412 - 1TET H3 28 4.057 1.441 2.278 - 1TET H4 29 4.097 1.792 2.569 - 1TET H5 30 3.952 1.715 2.629 - 1TET H6 31 3.949 1.821 2.484 - 1TET H7 32 3.772 1.658 2.500 - 1TET H8 33 3.584 1.529 2.403 - 1TET H9 34 3.988 1.403 2.017 - 1TET H10 35 4.054 1.235 1.879 - 1TET H11 36 3.984 0.994 1.925 - 1TET H12 37 3.804 1.128 2.290 - 1TET H13 38 3.886 0.834 2.070 - 1TET H14 39 3.637 0.945 2.207 - 1TET H15 40 3.877 0.930 2.359 - 1TET H16 41 4.007 0.854 2.268 - 1TET H17 42 3.866 0.759 2.306 - 1TET H18 43 3.667 1.346 2.025 - 1TET H19 44 3.476 1.226 1.930 - 2TET C23 45 3.620 0.787 2.078 - 2TET O3 46 3.677 0.717 1.992 - 2TET C24 47 3.473 0.768 2.104 - 2TET C25 48 3.397 0.677 2.034 - 2TET C26 49 3.264 0.652 2.058 - 2TET C27 50 3.193 0.722 2.158 - 2TET C28 51 3.049 0.702 2.189 - 2TET C29 52 2.994 0.687 2.317 - 2TET C30 53 2.853 0.688 2.330 - 2TET C31 54 2.765 0.698 2.224 - 2TET O4 55 2.633 0.703 2.254 - 2TET C32 56 2.536 0.685 2.153 - 2TET C33 57 2.824 0.707 2.092 - 2TET C34 58 2.965 0.710 2.077 - 2TET C35 59 3.072 0.675 2.434 - 2TET C36 60 3.044 0.746 2.552 - 2TET C37 61 3.109 0.710 2.671 - 2TET C38 62 3.214 0.621 2.674 - 2TET C39 63 3.249 0.557 2.559 - 2TET C40 64 3.179 0.582 2.438 - 2TET C41 65 3.358 0.454 2.566 - 2TET N2 66 3.474 0.484 2.492 - 2TET C42 67 3.307 0.326 2.503 - 2TET C43 68 3.265 0.820 2.225 - 2TET C44 69 3.405 0.841 2.205 - 2TET H20 70 3.450 0.621 1.957 - 2TET H21 71 3.232 0.563 2.004 - 2TET H22 72 2.810 0.673 2.428 - 2TET H23 73 2.439 0.686 2.202 - 2TET H24 74 2.551 0.593 2.095 - 2TET H25 75 2.536 0.764 2.078 - 2TET H26 76 2.770 0.726 2.000 - 2TET H27 77 3.011 0.720 1.979 - 2TET H28 78 2.965 0.818 2.539 - 2TET H29 79 3.074 0.769 2.757 - 2TET H30 80 3.266 0.588 2.763 - 2TET H31 81 3.196 0.525 2.346 - 2TET H32 82 3.379 0.425 2.669 - 2TET H33 83 3.469 0.458 2.394 - 2TET H34 84 3.306 0.354 2.397 - 2TET H35 85 3.208 0.294 2.536 - 2TET H36 86 3.374 0.242 2.525 - 2TET H37 87 3.212 0.874 2.302 - 2TET H38 88 3.448 0.911 2.274 - 3TET C45 89 3.598 0.518 2.546 - 3TET O5 90 3.600 0.538 2.669 - 3TET C46 91 3.726 0.504 2.472 - 3TET C47 92 3.845 0.492 2.544 - 3TET C48 93 3.967 0.489 2.477 - 3TET C49 94 3.977 0.499 2.338 - 3TET C50 95 4.111 0.498 2.284 - 3TET C51 96 4.161 0.401 2.189 - 3TET C52 97 4.293 0.412 2.154 - 3TET C53 98 4.383 0.502 2.208 - 3TET O6 99 4.513 0.492 2.170 - 3TET C54 100 4.618 0.576 2.232 - 3TET C55 101 4.336 0.604 2.294 - 3TET C56 102 4.201 0.600 2.332 - 3TET C57 103 4.083 0.291 2.126 - 3TET C58 104 4.090 0.275 1.990 - 3TET C59 105 4.018 0.170 1.932 - 3TET C60 106 3.955 0.074 2.008 - 3TET C61 107 3.943 0.093 2.150 - 3TET C62 108 4.007 0.206 2.204 - 3TET C63 109 3.865 -0.009 2.233 - 3TET N3 110 3.863 0.023 2.383 - 3TET C64 111 3.931 -0.141 2.221 - 3TET C65 112 3.856 0.494 2.267 - 3TET C66 113 3.730 0.505 2.332 - 3TET H39 114 3.834 0.483 2.652 - 3TET H40 115 4.057 0.492 2.538 - 3TET H41 116 4.337 0.345 2.081 - 3TET H42 117 4.711 0.520 2.224 - 3TET H43 118 4.592 0.592 2.337 - 3TET H44 119 4.631 0.674 2.186 - 3TET H45 120 4.405 0.680 2.328 - 3TET H46 121 4.168 0.679 2.399 - 3TET H47 122 4.149 0.343 1.931 - 3TET H48 123 4.003 0.156 1.825 - 3TET H49 124 3.925 -0.010 1.947 - 3TET H50 125 4.014 0.221 2.311 - 3TET H51 126 3.762 -0.022 2.196 - 3TET H52 127 3.940 -0.014 2.438 - 3TET H53 128 4.030 -0.152 2.268 - 3TET H54 129 3.939 -0.165 2.115 - 3TET H55 130 3.866 -0.211 2.275 - 3TET H56 131 3.851 0.487 2.158 - 3TET H57 132 3.641 0.522 2.273 - 4TET C67 133 3.772 0.102 2.447 - 4TET O7 134 3.682 0.146 2.369 - 4TET C68 135 3.787 0.132 2.588 - 4TET C69 136 3.676 0.191 2.658 - 4TET C70 137 3.689 0.237 2.786 - 4TET C71 138 3.806 0.213 2.864 - 4TET C72 139 3.820 0.245 3.004 - 4TET C73 140 3.834 0.150 3.107 - 4TET C74 141 3.840 0.197 3.240 - 4TET C75 142 3.816 0.333 3.272 - 4TET O8 143 3.831 0.389 3.399 - 4TET C76 144 3.812 0.307 3.518 - 4TET C77 145 3.795 0.424 3.167 - 4TET C78 146 3.798 0.380 3.034 - 4TET C79 147 3.854 0.007 3.075 - 4TET C80 148 3.929 -0.068 3.168 - 4TET C81 149 3.950 -0.205 3.146 - 4TET C82 150 3.904 -0.268 3.036 - 4TET C83 151 3.817 -0.199 2.953 - 4TET C84 152 3.793 -0.060 2.969 - 4TET C85 153 3.765 -0.274 2.830 - 4TET N4 154 3.824 -0.213 2.708 - 4TET C86 155 3.619 -0.272 2.809 - 4TET C87 156 3.919 0.152 2.794 - 4TET C88 157 3.907 0.119 2.658 - 4TET H58 158 3.581 0.199 2.605 - 4TET H59 159 3.600 0.273 2.833 - 4TET H60 160 3.855 0.133 3.326 - 4TET H61 161 3.837 0.370 3.604 - 4TET H62 162 3.890 0.230 3.519 - 4TET H63 163 3.712 0.266 3.525 - 4TET H64 164 3.787 0.530 3.187 - 4TET H65 165 3.779 0.442 2.947 - 4TET H66 166 3.980 -0.028 3.256 - 4TET H67 167 4.010 -0.256 3.219 - 4TET H68 168 3.929 -0.373 3.031 - 4TET H69 169 3.726 -0.016 2.896 - 4TET H70 170 3.796 -0.378 2.834 - 4TET H71 171 3.780 -0.129 2.672 - 4TET H72 172 3.561 -0.308 2.893 - 4TET H73 173 3.598 -0.337 2.722 - 4TET H74 174 3.579 -0.171 2.791 - 4TET H75 175 4.012 0.133 2.845 - 4TET H76 176 3.994 0.083 2.605 - 5CAP C89 177 3.026 1.042 2.097 - 5CAP O9 178 3.146 1.093 2.157 - 5CAP H77 179 2.953 1.117 2.065 - 5CAP H78 180 2.973 0.982 2.171 - 5CAP H79 181 3.043 0.977 2.009 - 6CAP C90 182 4.176 -0.488 2.763 - 6CAP C91 183 4.149 -0.368 2.675 - 6CAP C92 184 4.180 -0.397 2.526 - 6CAP C93 185 4.243 -0.259 2.730 - 6CAP O10 186 4.012 -0.351 2.705 - 6CAP C94 187 3.948 -0.236 2.663 - 6CAP O11 188 3.974 -0.171 2.567 - 6CAP H80 189 4.160 -0.460 2.869 - 6CAP H81 190 4.278 -0.523 2.750 - 6CAP H82 191 4.111 -0.571 2.736 - 6CAP H83 192 4.284 -0.431 2.519 - 6CAP H84 193 4.168 -0.310 2.460 - 6CAP H85 194 4.110 -0.469 2.483 - 6CAP H86 195 4.201 -0.219 2.822 - 6CAP H87 196 4.342 -0.298 2.758 - 6CAP H88 197 4.249 -0.177 2.658 - 4.31535 4.31535 4.31535 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 49800.0 - 197 - 1TET C1 1 3.256 1.037 2.097 - 1TET O1 2 3.271 1.016 1.978 - 1TET C2 3 3.367 1.106 2.168 - 1TET C3 4 3.385 1.104 2.307 - 1TET C4 5 3.482 1.173 2.379 - 1TET C5 6 3.570 1.256 2.311 - 1TET C6 7 3.660 1.351 2.381 - 1TET C7 8 3.796 1.383 2.345 - 1TET C8 9 3.873 1.472 2.417 - 1TET C9 10 3.821 1.537 2.527 - 1TET O2 11 3.908 1.618 2.600 - 1TET C10 12 3.851 1.695 2.709 - 1TET C11 13 3.688 1.511 2.568 - 1TET C12 14 3.613 1.419 2.497 - 1TET C13 15 3.858 1.316 2.229 - 1TET C14 16 3.908 1.395 2.124 - 1TET C15 17 3.966 1.330 2.010 - 1TET C16 18 3.984 1.195 2.008 - 1TET C17 19 3.934 1.113 2.116 - 1TET C18 20 3.872 1.182 2.225 - 1TET C19 21 3.950 0.964 2.111 - 1TET N1 22 3.816 0.906 2.124 - 1TET C20 23 4.055 0.927 2.222 - 1TET C21 24 3.553 1.258 2.170 - 1TET C22 25 3.450 1.192 2.099 - 1TET H1 26 3.311 1.046 2.361 - 1TET H2 27 3.486 1.163 2.487 - 1TET H3 28 3.972 1.503 2.384 - 1TET H4 29 3.765 1.747 2.666 - 1TET H5 30 3.926 1.766 2.746 - 1TET H6 31 3.815 1.630 2.790 - 1TET H7 32 3.646 1.555 2.659 - 1TET H8 33 3.514 1.397 2.537 - 1TET H9 34 3.895 1.502 2.117 - 1TET H10 35 4.008 1.387 1.929 - 1TET H11 36 4.028 1.150 1.920 - 1TET H12 37 3.851 1.124 2.314 - 1TET H13 38 4.002 0.931 2.020 - 1TET H14 39 3.743 0.970 2.157 - 1TET H15 40 4.145 0.988 2.219 - 1TET H16 41 4.084 0.822 2.215 - 1TET H17 42 4.016 0.952 2.321 - 1TET H18 43 3.623 1.323 2.117 - 1TET H19 44 3.446 1.208 1.991 - 2TET C23 45 3.791 0.771 2.105 - 2TET O3 46 3.885 0.703 2.065 - 2TET C24 47 3.663 0.720 2.141 - 2TET C25 48 3.644 0.576 2.140 - 2TET C26 49 3.522 0.518 2.188 - 2TET C27 50 3.413 0.601 2.218 - 2TET C28 51 3.274 0.547 2.232 - 2TET C29 52 3.188 0.583 2.336 - 2TET C30 53 3.054 0.543 2.321 - 2TET C31 54 3.011 0.457 2.218 - 2TET O4 55 2.880 0.418 2.222 - 2TET C32 56 2.804 0.438 2.106 - 2TET C33 57 3.099 0.403 2.130 - 2TET C34 58 3.235 0.455 2.135 - 2TET C35 59 3.227 0.669 2.450 - 2TET C36 60 3.166 0.795 2.469 - 2TET C37 61 3.224 0.880 2.570 - 2TET C38 62 3.335 0.840 2.642 - 2TET C39 63 3.386 0.711 2.628 - 2TET C40 64 3.334 0.628 2.527 - 2TET C41 65 3.502 0.662 2.718 - 2TET N2 66 3.614 0.647 2.627 - 2TET C42 67 3.466 0.531 2.774 - 2TET C43 68 3.426 0.737 2.219 - 2TET C44 69 3.553 0.795 2.179 - 2TET H20 70 3.733 0.519 2.112 - 2TET H21 71 3.511 0.409 2.187 - 2TET H22 72 2.985 0.582 2.394 - 2TET H23 73 2.833 0.521 2.039 - 2TET H24 74 2.699 0.457 2.134 - 2TET H25 75 2.806 0.345 2.049 - 2TET H26 76 3.070 0.338 2.048 - 2TET H27 77 3.295 0.416 2.053 - 2TET H28 78 3.085 0.838 2.411 - 2TET H29 79 3.183 0.981 2.582 - 2TET H30 80 3.371 0.908 2.717 - 2TET H31 81 3.374 0.527 2.513 - 2TET H32 82 3.525 0.735 2.796 - 2TET H33 83 3.595 0.618 2.532 - 2TET H34 84 3.530 0.499 2.857 - 2TET H35 85 3.471 0.454 2.695 - 2TET H36 86 3.365 0.530 2.815 - 2TET H37 87 3.344 0.803 2.245 - 2TET H38 88 3.564 0.902 2.172 - 3TET C45 89 3.739 0.624 2.675 - 3TET O5 90 3.766 0.640 2.797 - 3TET C46 91 3.843 0.563 2.589 - 3TET C47 92 3.930 0.459 2.631 - 3TET C48 93 4.029 0.410 2.547 - 3TET C49 94 4.044 0.456 2.417 - 3TET C50 95 4.149 0.390 2.333 - 3TET C51 96 4.128 0.333 2.200 - 3TET C52 97 4.239 0.284 2.135 - 3TET C53 98 4.372 0.293 2.191 - 3TET O6 99 4.487 0.249 2.126 - 3TET C54 100 4.487 0.216 1.988 - 3TET C55 101 4.381 0.346 2.314 - 3TET C56 102 4.278 0.380 2.390 - 3TET C57 103 3.996 0.309 2.141 - 3TET C58 104 3.972 0.338 2.008 - 3TET C59 105 3.846 0.314 1.956 - 3TET C60 106 3.746 0.243 2.023 - 3TET C61 107 3.771 0.211 2.155 - 3TET C62 108 3.898 0.240 2.212 - 3TET C63 109 3.660 0.136 2.219 - 3TET N3 110 3.664 0.149 2.362 - 3TET C64 111 3.678 -0.013 2.215 - 3TET C65 112 3.954 0.548 2.371 - 3TET C66 113 3.861 0.607 2.452 - 3TET H39 114 3.907 0.419 2.729 - 3TET H40 115 4.088 0.328 2.588 - 3TET H41 116 4.231 0.243 2.035 - 3TET H42 117 4.445 0.295 1.925 - 3TET H43 118 4.435 0.120 1.973 - 3TET H44 119 4.592 0.203 1.960 - 3TET H45 120 4.480 0.357 2.355 - 3TET H46 121 4.289 0.420 2.490 - 3TET H47 122 4.054 0.382 1.952 - 3TET H48 123 3.822 0.346 1.855 - 3TET H49 124 3.656 0.219 1.969 - 3TET H50 125 3.919 0.193 2.308 - 3TET H51 126 3.562 0.163 2.182 - 3TET H52 127 3.743 0.106 2.410 - 3TET H53 128 3.779 -0.041 2.246 - 3TET H54 129 3.667 -0.057 2.116 - 3TET H55 130 3.608 -0.066 2.281 - 3TET H56 131 3.953 0.584 2.269 - 3TET H57 132 3.803 0.686 2.407 - 4TET C67 133 3.570 0.211 2.440 - 4TET O7 134 3.468 0.266 2.396 - 4TET C68 135 3.586 0.202 2.586 - 4TET C69 136 3.476 0.183 2.667 - 4TET C70 137 3.491 0.178 2.804 - 4TET C71 138 3.614 0.191 2.859 - 4TET C72 139 3.618 0.176 3.004 - 4TET C73 140 3.714 0.101 3.077 - 4TET C74 141 3.716 0.110 3.215 - 4TET C75 142 3.621 0.194 3.280 - 4TET O8 143 3.633 0.201 3.417 - 4TET C76 144 3.554 0.292 3.492 - 4TET C77 145 3.535 0.274 3.210 - 4TET C78 146 3.524 0.257 3.070 - 4TET C79 147 3.806 -0.003 3.018 - 4TET C80 148 3.939 -0.007 3.061 - 4TET C81 149 4.031 -0.086 3.002 - 4TET C82 150 3.988 -0.169 2.895 - 4TET C83 151 3.861 -0.173 2.847 - 4TET C84 152 3.765 -0.091 2.914 - 4TET C85 153 3.819 -0.259 2.729 - 4TET N4 154 3.789 -0.175 2.611 - 4TET C86 155 3.701 -0.353 2.760 - 4TET C87 156 3.726 0.210 2.783 - 4TET C88 157 3.712 0.214 2.644 - 4TET H58 158 3.376 0.177 2.626 - 4TET H59 159 3.400 0.156 2.860 - 4TET H60 160 3.787 0.057 3.277 - 4TET H61 161 3.559 0.269 3.598 - 4TET H62 162 3.449 0.286 3.459 - 4TET H63 163 3.597 0.392 3.484 - 4TET H64 164 3.469 0.346 3.256 - 4TET H65 165 3.448 0.319 3.024 - 4TET H66 166 3.977 0.061 3.138 - 4TET H67 167 4.136 -0.090 3.032 - 4TET H68 168 4.063 -0.224 2.839 - 4TET H69 169 3.661 -0.092 2.883 - 4TET H70 170 3.904 -0.326 2.708 - 4TET H71 171 3.702 -0.122 2.609 - 4TET H72 172 3.722 -0.430 2.837 - 4TET H73 173 3.667 -0.403 2.670 - 4TET H74 174 3.621 -0.297 2.809 - 4TET H75 175 3.828 0.201 2.822 - 4TET H76 176 3.801 0.226 2.583 - 5CAP C89 177 3.073 0.893 2.111 - 5CAP O9 178 3.157 0.989 2.174 - 5CAP H77 179 3.008 0.933 2.033 - 5CAP H78 180 3.001 0.846 2.180 - 5CAP H79 181 3.132 0.812 2.066 - 6CAP C90 182 4.231 -0.243 2.488 - 6CAP C91 183 4.124 -0.135 2.469 - 6CAP C92 184 4.086 -0.143 2.316 - 6CAP C93 185 4.183 0.007 2.506 - 6CAP O10 186 4.013 -0.168 2.552 - 6CAP C94 187 3.892 -0.113 2.541 - 6CAP O11 188 3.862 -0.012 2.477 - 6CAP H80 189 4.313 -0.236 2.415 - 6CAP H81 190 4.184 -0.342 2.491 - 6CAP H82 191 4.267 -0.221 2.589 - 6CAP H83 192 4.004 -0.072 2.298 - 6CAP H84 193 4.059 -0.242 2.280 - 6CAP H85 194 4.177 -0.112 2.263 - 6CAP H86 195 4.283 0.018 2.464 - 6CAP H87 196 4.118 0.082 2.459 - 6CAP H88 197 4.189 0.029 2.613 - 4.33808 4.33808 4.33808 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50000.0 - 197 - 1TET C1 1 3.336 1.123 2.062 - 1TET O1 2 3.347 1.146 1.943 - 1TET C2 3 3.439 1.178 2.151 - 1TET C3 4 3.418 1.180 2.289 - 1TET C4 5 3.512 1.244 2.376 - 1TET C5 6 3.628 1.306 2.329 - 1TET C6 7 3.719 1.386 2.417 - 1TET C7 8 3.862 1.398 2.406 - 1TET C8 9 3.920 1.495 2.487 - 1TET C9 10 3.848 1.572 2.578 - 1TET O2 11 3.897 1.673 2.656 - 1TET C10 12 4.043 1.679 2.669 - 1TET C11 13 3.715 1.551 2.591 - 1TET C12 14 3.646 1.461 2.513 - 1TET C13 15 3.944 1.310 2.322 - 1TET C14 16 4.042 1.366 2.240 - 1TET C15 17 4.132 1.280 2.175 - 1TET C16 18 4.107 1.141 2.179 - 1TET C17 19 4.004 1.086 2.254 - 1TET C18 20 3.922 1.171 2.329 - 1TET C19 21 3.997 0.935 2.259 - 1TET N1 22 3.856 0.896 2.252 - 1TET C20 23 4.055 0.866 2.388 - 1TET C21 24 3.650 1.298 2.191 - 1TET C22 25 3.559 1.235 2.103 - 1TET H1 26 3.326 1.145 2.333 - 1TET H2 27 3.491 1.240 2.482 - 1TET H3 28 4.027 1.505 2.484 - 1TET H4 29 4.079 1.585 2.712 - 1TET H5 30 4.069 1.763 2.734 - 1TET H6 31 4.090 1.707 2.575 - 1TET H7 32 3.658 1.601 2.669 - 1TET H8 33 3.538 1.458 2.520 - 1TET H9 34 4.049 1.473 2.228 - 1TET H10 35 4.211 1.323 2.114 - 1TET H11 36 4.179 1.074 2.135 - 1TET H12 37 3.844 1.130 2.395 - 1TET H13 38 4.058 0.889 2.181 - 1TET H14 39 3.783 0.938 2.311 - 1TET H15 40 4.162 0.881 2.405 - 1TET H16 41 4.042 0.758 2.373 - 1TET H17 42 4.003 0.897 2.478 - 1TET H18 43 3.733 1.355 2.151 - 1TET H19 44 3.581 1.249 1.998 - 2TET C23 45 3.822 0.790 2.169 - 2TET O3 46 3.906 0.738 2.095 - 2TET C24 47 3.677 0.757 2.164 - 2TET C25 48 3.637 0.646 2.087 - 2TET C26 49 3.501 0.605 2.078 - 2TET C27 50 3.401 0.684 2.133 - 2TET C28 51 3.259 0.640 2.107 - 2TET C29 52 3.153 0.648 2.207 - 2TET C30 53 3.020 0.613 2.171 - 2TET C31 54 2.991 0.554 2.047 - 2TET O4 55 2.870 0.505 2.003 - 2TET C32 56 2.759 0.526 2.089 - 2TET C33 57 3.090 0.546 1.957 - 2TET C34 58 3.222 0.587 1.985 - 2TET C35 59 3.175 0.683 2.350 - 2TET C36 60 3.095 0.780 2.405 - 2TET C37 61 3.112 0.805 2.543 - 2TET C38 62 3.201 0.732 2.618 - 2TET C39 63 3.285 0.635 2.556 - 2TET C40 64 3.267 0.611 2.421 - 2TET C41 65 3.376 0.544 2.639 - 2TET N2 66 3.504 0.534 2.574 - 2TET C42 67 3.322 0.398 2.658 - 2TET C43 68 3.445 0.794 2.212 - 2TET C44 69 3.578 0.837 2.224 - 2TET H20 70 3.713 0.578 2.049 - 2TET H21 71 3.485 0.513 2.022 - 2TET H22 72 2.948 0.626 2.251 - 2TET H23 73 2.669 0.469 2.066 - 2TET H24 74 2.737 0.631 2.110 - 2TET H25 75 2.792 0.476 2.182 - 2TET H26 76 3.068 0.511 1.856 - 2TET H27 77 3.306 0.569 1.918 - 2TET H28 78 3.025 0.839 2.346 - 2TET H29 79 3.050 0.880 2.592 - 2TET H30 80 3.207 0.751 2.726 - 2TET H31 81 3.325 0.541 2.362 - 2TET H32 82 3.397 0.590 2.736 - 2TET H33 83 3.504 0.561 2.475 - 2TET H34 84 3.384 0.345 2.731 - 2TET H35 85 3.318 0.342 2.565 - 2TET H36 86 3.221 0.408 2.699 - 2TET H37 87 3.369 0.849 2.267 - 2TET H38 88 3.604 0.921 2.286 - 3TET C45 89 3.620 0.483 2.627 - 3TET O5 90 3.627 0.482 2.751 - 3TET C46 91 3.746 0.476 2.547 - 3TET C47 92 3.870 0.434 2.607 - 3TET C48 93 3.981 0.416 2.524 - 3TET C49 94 3.972 0.428 2.387 - 3TET C50 95 4.090 0.397 2.303 - 3TET C51 96 4.081 0.341 2.173 - 3TET C52 97 4.195 0.329 2.090 - 3TET C53 98 4.321 0.359 2.143 - 3TET O6 99 4.443 0.342 2.080 - 3TET C54 100 4.467 0.209 2.041 - 3TET C55 101 4.330 0.409 2.274 - 3TET C56 102 4.218 0.428 2.351 - 3TET C57 103 3.955 0.287 2.115 - 3TET C58 104 3.905 0.345 2.000 - 3TET C59 105 3.784 0.297 1.940 - 3TET C60 106 3.709 0.205 2.012 - 3TET C61 107 3.752 0.155 2.142 - 3TET C62 108 3.881 0.194 2.195 - 3TET C63 109 3.678 0.041 2.211 - 3TET N3 110 3.673 0.044 2.357 - 3TET C64 111 3.735 -0.098 2.174 - 3TET C65 112 3.854 0.472 2.334 - 3TET C66 113 3.739 0.493 2.408 - 3TET H39 114 3.875 0.416 2.713 - 3TET H40 115 4.073 0.384 2.571 - 3TET H41 116 4.182 0.288 1.991 - 3TET H42 117 4.391 0.179 1.969 - 3TET H43 118 4.463 0.138 2.124 - 3TET H44 119 4.565 0.199 1.993 - 3TET H45 120 4.430 0.430 2.312 - 3TET H46 121 4.240 0.471 2.448 - 3TET H47 122 3.965 0.410 1.939 - 3TET H48 123 3.758 0.336 1.843 - 3TET H49 124 3.614 0.164 1.979 - 3TET H50 125 3.916 0.162 2.293 - 3TET H51 126 3.576 0.038 2.170 - 3TET H52 127 3.760 0.060 2.407 - 3TET H53 128 3.822 -0.123 2.235 - 3TET H54 129 3.763 -0.097 2.069 - 3TET H55 130 3.658 -0.175 2.193 - 3TET H56 131 3.849 0.478 2.225 - 3TET H57 132 3.651 0.528 2.355 - 4TET C67 133 3.562 0.012 2.435 - 4TET O7 134 3.466 -0.020 2.369 - 4TET C68 135 3.562 0.034 2.582 - 4TET C69 136 3.479 -0.041 2.663 - 4TET C70 137 3.475 -0.017 2.798 - 4TET C71 138 3.555 0.078 2.863 - 4TET C72 139 3.534 0.102 3.008 - 4TET C73 140 3.643 0.118 3.094 - 4TET C74 141 3.617 0.144 3.230 - 4TET C75 142 3.486 0.160 3.276 - 4TET O8 143 3.472 0.183 3.411 - 4TET C76 144 3.338 0.176 3.470 - 4TET C77 145 3.380 0.133 3.185 - 4TET C78 146 3.404 0.108 3.055 - 4TET C79 147 3.783 0.098 3.051 - 4TET C80 148 3.881 0.199 3.079 - 4TET C81 149 4.013 0.171 3.036 - 4TET C82 150 4.041 0.060 2.961 - 4TET C83 151 3.946 -0.037 2.935 - 4TET C84 152 3.816 -0.017 2.980 - 4TET C85 153 3.978 -0.157 2.844 - 4TET N4 154 3.919 -0.126 2.714 - 4TET C86 155 3.938 -0.299 2.895 - 4TET C87 156 3.644 0.153 2.782 - 4TET C88 157 3.643 0.137 2.642 - 4TET H58 158 3.420 -0.121 2.619 - 4TET H59 159 3.407 -0.083 2.854 - 4TET H60 160 3.699 0.160 3.300 - 4TET H61 161 3.333 0.176 3.579 - 4TET H62 162 3.282 0.084 3.450 - 4TET H63 163 3.284 0.264 3.433 - 4TET H64 164 3.276 0.127 3.215 - 4TET H65 165 3.323 0.094 2.984 - 4TET H66 166 3.858 0.290 3.134 - 4TET H67 167 4.090 0.243 3.060 - 4TET H68 168 4.136 0.050 2.909 - 4TET H69 169 3.740 -0.092 2.963 - 4TET H70 170 4.088 -0.162 2.834 - 4TET H71 171 3.819 -0.111 2.717 - 4TET H72 172 3.975 -0.306 2.997 - 4TET H73 173 3.983 -0.376 2.831 - 4TET H74 174 3.829 -0.306 2.893 - 4TET H75 175 3.714 0.228 2.817 - 4TET H76 176 3.708 0.199 2.581 - 5CAP C89 177 3.146 0.990 2.032 - 5CAP O9 178 3.239 1.048 2.125 - 5CAP H77 179 3.193 0.960 1.939 - 5CAP H78 180 3.069 1.061 1.999 - 5CAP H79 181 3.097 0.908 2.084 - 6CAP C90 182 4.346 -0.097 2.536 - 6CAP C91 183 4.204 -0.073 2.491 - 6CAP C92 184 4.167 -0.195 2.394 - 6CAP C93 185 4.195 0.063 2.409 - 6CAP O10 186 4.121 -0.076 2.603 - 6CAP C94 187 3.987 -0.082 2.598 - 6CAP O11 188 3.915 -0.042 2.506 - 6CAP H80 189 4.358 -0.189 2.595 - 6CAP H81 190 4.386 -0.013 2.595 - 6CAP H82 191 4.413 -0.100 2.451 - 6CAP H83 192 4.063 -0.198 2.360 - 6CAP H84 193 4.192 -0.290 2.443 - 6CAP H85 194 4.230 -0.198 2.305 - 6CAP H86 195 4.163 0.139 2.482 - 6CAP H87 196 4.291 0.101 2.374 - 6CAP H88 197 4.120 0.059 2.332 - 4.33119 4.33119 4.33119 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50800.0 - 197 - 1TET C1 1 3.574 0.890 1.803 - 1TET O1 2 3.663 0.841 1.732 - 1TET C2 3 3.616 0.996 1.903 - 1TET C3 4 3.520 1.047 1.990 - 1TET C4 5 3.548 1.142 2.084 - 1TET C5 6 3.679 1.200 2.089 - 1TET C6 7 3.699 1.314 2.178 - 1TET C7 8 3.819 1.338 2.246 - 1TET C8 9 3.834 1.460 2.315 - 1TET C9 10 3.731 1.552 2.330 - 1TET O2 11 3.755 1.658 2.407 - 1TET C10 12 3.659 1.756 2.434 - 1TET C11 13 3.606 1.529 2.266 - 1TET C12 14 3.593 1.411 2.192 - 1TET C13 15 3.931 1.237 2.250 - 1TET C14 16 4.061 1.275 2.213 - 1TET C15 17 4.167 1.184 2.220 - 1TET C16 18 4.141 1.053 2.265 - 1TET C17 19 4.012 1.017 2.305 - 1TET C18 20 3.910 1.105 2.297 - 1TET C19 21 3.991 0.878 2.352 - 1TET N1 22 3.851 0.834 2.343 - 1TET C20 23 4.043 0.872 2.492 - 1TET C21 24 3.774 1.150 1.996 - 1TET C22 25 3.742 1.055 1.899 - 1TET H1 26 3.418 1.013 1.993 - 1TET H2 27 3.470 1.174 2.154 - 1TET H3 28 3.929 1.480 2.363 - 1TET H4 29 3.719 1.833 2.485 - 1TET H5 30 3.580 1.719 2.500 - 1TET H6 31 3.625 1.796 2.338 - 1TET H7 32 3.527 1.602 2.265 - 1TET H8 33 3.500 1.385 2.141 - 1TET H9 34 4.083 1.377 2.183 - 1TET H10 35 4.266 1.211 2.186 - 1TET H11 36 4.221 0.978 2.269 - 1TET H12 37 3.811 1.070 2.326 - 1TET H13 38 4.054 0.810 2.292 - 1TET H14 39 3.790 0.851 2.424 - 1TET H15 40 4.152 0.875 2.495 - 1TET H16 41 4.017 0.776 2.539 - 1TET H17 42 4.006 0.953 2.554 - 1TET H18 43 3.874 1.194 1.998 - 1TET H19 44 3.816 1.029 1.824 - 2TET C23 45 3.798 0.793 2.221 - 2TET O3 46 3.869 0.774 2.121 - 2TET C24 47 3.652 0.783 2.212 - 2TET C25 48 3.593 0.700 2.126 - 2TET C26 49 3.451 0.693 2.120 - 2TET C27 50 3.368 0.762 2.209 - 2TET C28 51 3.223 0.751 2.188 - 2TET C29 52 3.130 0.738 2.292 - 2TET C30 53 2.993 0.728 2.262 - 2TET C31 54 2.942 0.736 2.133 - 2TET O4 55 2.805 0.740 2.101 - 2TET C32 56 2.709 0.763 2.207 - 2TET C33 57 3.034 0.741 2.033 - 2TET C34 58 3.168 0.755 2.056 - 2TET C35 59 3.169 0.745 2.436 - 2TET C36 60 3.141 0.858 2.518 - 2TET C37 61 3.179 0.853 2.652 - 2TET C38 62 3.231 0.734 2.704 - 2TET C39 63 3.261 0.625 2.625 - 2TET C40 64 3.233 0.633 2.489 - 2TET C41 65 3.332 0.503 2.686 - 2TET N2 66 3.460 0.473 2.627 - 2TET C42 67 3.243 0.374 2.679 - 2TET C43 68 3.428 0.837 2.311 - 2TET C44 69 3.571 0.851 2.306 - 2TET H20 70 3.655 0.638 2.062 - 2TET H21 71 3.404 0.625 2.051 - 2TET H22 72 2.930 0.726 2.349 - 2TET H23 73 2.751 0.843 2.271 - 2TET H24 74 2.682 0.678 2.269 - 2TET H25 75 2.617 0.794 2.159 - 2TET H26 76 3.003 0.730 1.930 - 2TET H27 77 3.241 0.756 1.976 - 2TET H28 78 3.085 0.940 2.475 - 2TET H29 79 3.162 0.934 2.722 - 2TET H30 80 3.262 0.743 2.809 - 2TET H31 81 3.254 0.557 2.416 - 2TET H32 82 3.336 0.524 2.793 - 2TET H33 83 3.474 0.520 2.538 - 2TET H34 84 3.137 0.395 2.696 - 2TET H35 85 3.278 0.298 2.751 - 2TET H36 86 3.254 0.323 2.584 - 2TET H37 87 3.376 0.896 2.385 - 2TET H38 88 3.616 0.913 2.384 - 3TET C45 89 3.574 0.464 2.701 - 3TET O5 90 3.562 0.461 2.823 - 3TET C46 91 3.711 0.475 2.648 - 3TET C47 92 3.823 0.437 2.725 - 3TET C48 93 3.956 0.444 2.673 - 3TET C49 94 3.982 0.481 2.537 - 3TET C50 95 4.127 0.478 2.476 - 3TET C51 96 4.153 0.434 2.343 - 3TET C52 97 4.283 0.419 2.304 - 3TET C53 98 4.394 0.448 2.388 - 3TET O6 99 4.518 0.422 2.336 - 3TET C54 100 4.623 0.388 2.425 - 3TET C55 101 4.369 0.505 2.512 - 3TET C56 102 4.234 0.513 2.556 - 3TET C57 103 4.055 0.399 2.240 - 3TET C58 104 4.030 0.478 2.121 - 3TET C59 105 3.929 0.432 2.037 - 3TET C60 106 3.865 0.312 2.059 - 3TET C61 107 3.888 0.232 2.167 - 3TET C62 108 3.984 0.278 2.260 - 3TET C63 109 3.820 0.091 2.177 - 3TET N3 110 3.767 0.074 2.313 - 3TET C64 111 3.921 -0.022 2.151 - 3TET C65 112 3.869 0.522 2.464 - 3TET C66 113 3.736 0.514 2.516 - 3TET H39 114 3.808 0.412 2.830 - 3TET H40 115 4.039 0.422 2.739 - 3TET H41 116 4.290 0.387 2.201 - 3TET H42 117 4.702 0.333 2.370 - 3TET H43 118 4.591 0.327 2.510 - 3TET H44 119 4.662 0.482 2.465 - 3TET H45 120 4.452 0.538 2.575 - 3TET H46 121 4.209 0.551 2.655 - 3TET H47 122 4.080 0.573 2.115 - 3TET H48 123 3.904 0.492 1.950 - 3TET H49 124 3.794 0.282 1.982 - 3TET H50 125 4.013 0.222 2.349 - 3TET H51 126 3.742 0.075 2.103 - 3TET H52 127 3.834 0.079 2.391 - 3TET H53 128 4.003 -0.008 2.222 - 3TET H54 129 3.962 -0.012 2.050 - 3TET H55 130 3.883 -0.123 2.169 - 3TET H56 131 3.882 0.560 2.363 - 3TET H57 132 3.650 0.545 2.457 - 4TET C67 133 3.636 0.085 2.351 - 4TET O7 134 3.555 0.067 2.258 - 4TET C68 135 3.599 0.069 2.488 - 4TET C69 136 3.479 0.004 2.520 - 4TET C70 137 3.442 -0.010 2.649 - 4TET C71 138 3.515 0.051 2.756 - 4TET C72 139 3.475 0.026 2.897 - 4TET C73 140 3.562 -0.014 3.007 - 4TET C74 141 3.502 -0.034 3.134 - 4TET C75 142 3.367 -0.017 3.152 - 4TET O8 143 3.322 -0.048 3.276 - 4TET C76 144 3.182 -0.064 3.302 - 4TET C77 145 3.286 0.025 3.048 - 4TET C78 146 3.342 0.053 2.924 - 4TET C79 147 3.700 -0.052 2.986 - 4TET C80 148 3.801 -0.001 3.075 - 4TET C81 149 3.937 -0.032 3.058 - 4TET C82 150 3.976 -0.113 2.953 - 4TET C83 151 3.878 -0.174 2.870 - 4TET C84 152 3.742 -0.143 2.889 - 4TET C85 153 3.919 -0.259 2.754 - 4TET N4 154 3.908 -0.191 2.629 - 4TET C86 155 3.832 -0.382 2.739 - 4TET C87 156 3.631 0.118 2.725 - 4TET C88 157 3.679 0.119 2.596 - 4TET H58 158 3.415 -0.040 2.444 - 4TET H59 159 3.364 -0.081 2.672 - 4TET H60 160 3.554 -0.065 3.224 - 4TET H61 161 3.126 0.029 3.288 - 4TET H62 162 3.162 -0.104 3.402 - 4TET H63 163 3.145 -0.135 3.228 - 4TET H64 164 3.179 0.038 3.061 - 4TET H65 165 3.275 0.081 2.843 - 4TET H66 166 3.771 0.060 3.159 - 4TET H67 167 4.007 0.007 3.130 - 4TET H68 168 4.081 -0.123 2.927 - 4TET H69 169 3.668 -0.165 2.812 - 4TET H70 170 4.020 -0.299 2.767 - 4TET H71 171 3.818 -0.190 2.582 - 4TET H72 172 3.838 -0.440 2.832 - 4TET H73 173 3.865 -0.447 2.657 - 4TET H74 174 3.726 -0.357 2.731 - 4TET H75 175 3.689 0.166 2.804 - 4TET H76 176 3.773 0.169 2.574 - 5CAP C89 177 3.410 0.763 1.692 - 5CAP O9 178 3.441 0.866 1.789 - 5CAP H77 179 3.457 0.768 1.594 - 5CAP H78 180 3.303 0.742 1.684 - 5CAP H79 181 3.448 0.668 1.731 - 6CAP C90 182 4.300 0.022 2.747 - 6CAP C91 183 4.205 0.032 2.631 - 6CAP C92 184 4.280 0.022 2.502 - 6CAP C93 185 4.133 0.165 2.653 - 6CAP O10 186 4.113 -0.077 2.650 - 6CAP C94 187 3.992 -0.089 2.589 - 6CAP O11 188 3.951 -0.018 2.498 - 6CAP H80 189 4.345 -0.078 2.743 - 6CAP H81 190 4.255 0.036 2.845 - 6CAP H82 191 4.375 0.100 2.735 - 6CAP H83 192 4.323 -0.078 2.489 - 6CAP H84 193 4.360 0.096 2.504 - 6CAP H85 194 4.210 0.043 2.421 - 6CAP H86 195 4.079 0.205 2.567 - 6CAP H87 196 4.059 0.146 2.732 - 6CAP H88 197 4.206 0.241 2.685 - 4.32381 4.32381 4.32381 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54400.0 - 197 - 1TET C1 1 3.769 1.010 1.998 - 1TET O1 2 3.682 0.956 1.923 - 1TET C2 3 3.713 1.091 2.111 - 1TET C3 4 3.576 1.081 2.144 - 1TET C4 5 3.524 1.141 2.261 - 1TET C5 6 3.607 1.225 2.335 - 1TET C6 7 3.562 1.299 2.456 - 1TET C7 8 3.624 1.290 2.579 - 1TET C8 9 3.573 1.369 2.689 - 1TET C9 10 3.461 1.449 2.674 - 1TET O2 11 3.414 1.520 2.784 - 1TET C10 12 3.450 1.654 2.789 - 1TET C11 13 3.394 1.450 2.551 - 1TET C12 14 3.446 1.376 2.440 - 1TET C13 15 3.733 1.204 2.611 - 1TET C14 16 3.858 1.252 2.647 - 1TET C15 17 3.973 1.176 2.647 - 1TET C16 18 3.957 1.034 2.643 - 1TET C17 19 3.831 0.978 2.612 - 1TET C18 20 3.716 1.064 2.600 - 1TET C19 21 3.830 0.830 2.590 - 1TET N1 22 3.728 0.791 2.501 - 1TET C20 23 3.803 0.752 2.719 - 1TET C21 24 3.742 1.236 2.304 - 1TET C22 25 3.798 1.173 2.187 - 1TET H1 26 3.511 1.014 2.088 - 1TET H2 27 3.418 1.126 2.282 - 1TET H3 28 3.617 1.367 2.788 - 1TET H4 29 3.542 1.658 2.849 - 1TET H5 30 3.371 1.714 2.834 - 1TET H6 31 3.463 1.692 2.688 - 1TET H7 32 3.307 1.514 2.555 - 1TET H8 33 3.400 1.396 2.344 - 1TET H9 34 3.873 1.358 2.663 - 1TET H10 35 4.066 1.219 2.682 - 1TET H11 36 4.050 0.979 2.645 - 1TET H12 37 3.612 1.041 2.578 - 1TET H13 38 3.924 0.797 2.546 - 1TET H14 39 3.638 0.751 2.530 - 1TET H15 40 3.708 0.784 2.764 - 1TET H16 41 3.870 0.781 2.802 - 1TET H17 42 3.797 0.643 2.707 - 1TET H18 43 3.801 1.302 2.367 - 1TET H19 44 3.903 1.179 2.164 - 2TET C23 45 3.735 0.785 2.362 - 2TET O3 46 3.841 0.790 2.302 - 2TET C24 47 3.608 0.769 2.284 - 2TET C25 48 3.615 0.722 2.156 - 2TET C26 49 3.506 0.720 2.070 - 2TET C27 50 3.381 0.753 2.120 - 2TET C28 51 3.255 0.747 2.044 - 2TET C29 52 3.130 0.697 2.088 - 2TET C30 53 3.018 0.699 1.998 - 2TET C31 54 3.030 0.745 1.864 - 2TET O4 55 2.927 0.718 1.780 - 2TET C32 56 2.923 0.792 1.659 - 2TET C33 57 3.154 0.795 1.819 - 2TET C34 58 3.262 0.791 1.908 - 2TET C35 59 3.113 0.633 2.224 - 2TET C36 60 2.992 0.652 2.295 - 2TET C37 61 2.974 0.584 2.415 - 2TET C38 62 3.069 0.487 2.454 - 2TET C39 63 3.184 0.463 2.379 - 2TET C40 64 3.203 0.535 2.266 - 2TET C41 65 3.276 0.346 2.422 - 2TET N2 66 3.406 0.344 2.355 - 2TET C42 67 3.207 0.218 2.375 - 2TET C43 68 3.374 0.796 2.253 - 2TET C44 69 3.484 0.804 2.337 - 2TET H20 70 3.714 0.690 2.121 - 2TET H21 71 3.525 0.679 1.971 - 2TET H22 72 2.924 0.658 2.029 - 2TET H23 73 2.924 0.901 1.668 - 2TET H24 74 2.824 0.770 1.619 - 2TET H25 75 3.002 0.768 1.588 - 2TET H26 76 3.177 0.820 1.717 - 2TET H27 77 3.360 0.822 1.872 - 2TET H28 78 2.911 0.718 2.262 - 2TET H29 79 2.887 0.610 2.475 - 2TET H30 80 3.060 0.438 2.552 - 2TET H31 81 3.282 0.511 2.196 - 2TET H32 82 3.283 0.345 2.532 - 2TET H33 83 3.433 0.259 2.307 - 2TET H34 84 3.260 0.127 2.401 - 2TET H35 85 3.203 0.222 2.266 - 2TET H36 86 3.105 0.209 2.413 - 2TET H37 87 3.280 0.827 2.296 - 2TET H38 88 3.475 0.851 2.434 - 3TET C45 89 3.509 0.426 2.395 - 3TET O5 90 3.492 0.514 2.481 - 3TET C46 91 3.641 0.399 2.336 - 3TET C47 92 3.764 0.448 2.395 - 3TET C48 93 3.883 0.445 2.322 - 3TET C49 94 3.885 0.393 2.191 - 3TET C50 95 4.012 0.393 2.113 - 3TET C51 96 4.065 0.272 2.042 - 3TET C52 97 4.185 0.291 1.967 - 3TET C53 98 4.247 0.418 1.960 - 3TET O6 99 4.366 0.427 1.887 - 3TET C54 100 4.418 0.558 1.859 - 3TET C55 101 4.192 0.530 2.025 - 3TET C56 102 4.079 0.513 2.103 - 3TET C57 103 3.997 0.141 2.044 - 3TET C58 104 3.967 0.067 1.926 - 3TET C59 105 3.897 -0.056 1.928 - 3TET C60 106 3.857 -0.109 2.052 - 3TET C61 107 3.884 -0.045 2.175 - 3TET C62 108 3.947 0.082 2.168 - 3TET C63 109 3.837 -0.103 2.307 - 3TET N3 110 3.832 -0.015 2.422 - 3TET C64 111 3.928 -0.224 2.344 - 3TET C65 112 3.763 0.335 2.141 - 3TET C66 113 3.649 0.342 2.211 - 3TET H39 114 3.750 0.499 2.491 - 3TET H40 115 3.972 0.491 2.363 - 3TET H41 116 4.223 0.206 1.911 - 3TET H42 117 4.510 0.556 1.799 - 3TET H43 118 4.439 0.606 1.954 - 3TET H44 119 4.350 0.621 1.801 - 3TET H45 120 4.244 0.625 2.022 - 3TET H46 121 4.046 0.598 2.162 - 3TET H47 122 3.988 0.099 1.825 - 3TET H48 123 3.874 -0.105 1.833 - 3TET H49 124 3.807 -0.205 2.048 - 3TET H50 125 3.961 0.137 2.260 - 3TET H51 126 3.738 -0.146 2.289 - 3TET H52 127 3.899 -0.031 2.497 - 3TET H53 128 3.929 -0.298 2.264 - 3TET H54 129 3.889 -0.278 2.430 - 3TET H55 130 4.028 -0.186 2.367 - 3TET H56 131 3.754 0.300 2.038 - 3TET H57 132 3.556 0.309 2.165 - 4TET C67 133 3.720 0.065 2.453 - 4TET O7 134 3.621 0.052 2.380 - 4TET C68 135 3.719 0.149 2.567 - 4TET C69 136 3.599 0.199 2.617 - 4TET C70 137 3.593 0.283 2.725 - 4TET C71 138 3.709 0.326 2.791 - 4TET C72 139 3.702 0.410 2.914 - 4TET C73 140 3.785 0.400 3.030 - 4TET C74 141 3.759 0.481 3.144 - 4TET C75 142 3.654 0.566 3.154 - 4TET O8 143 3.646 0.649 3.264 - 4TET C76 144 3.516 0.664 3.320 - 4TET C77 145 3.574 0.583 3.039 - 4TET C78 146 3.603 0.506 2.917 - 4TET C79 147 3.886 0.292 3.050 - 4TET C80 148 4.016 0.309 3.102 - 4TET C81 149 4.096 0.201 3.136 - 4TET C82 150 4.056 0.073 3.105 - 4TET C83 151 3.940 0.049 3.031 - 4TET C84 152 3.855 0.160 3.011 - 4TET C85 153 3.899 -0.089 2.986 - 4TET N4 154 3.903 -0.083 2.839 - 4TET C86 155 3.763 -0.138 3.040 - 4TET C87 156 3.830 0.284 2.739 - 4TET C88 157 3.836 0.190 2.633 - 4TET H58 158 3.505 0.170 2.568 - 4TET H59 159 3.500 0.324 2.760 - 4TET H60 160 3.829 0.482 3.226 - 4TET H61 161 3.530 0.690 3.425 - 4TET H62 162 3.468 0.565 3.310 - 4TET H63 163 3.457 0.741 3.268 - 4TET H64 164 3.492 0.654 3.041 - 4TET H65 165 3.536 0.516 2.832 - 4TET H66 166 4.059 0.407 3.121 - 4TET H67 167 4.194 0.221 3.176 - 4TET H68 168 4.122 -0.009 3.130 - 4TET H69 169 3.761 0.129 2.968 - 4TET H70 170 3.977 -0.159 3.014 - 4TET H71 171 3.872 0.007 2.803 - 4TET H72 172 3.744 -0.103 3.141 - 4TET H73 173 3.750 -0.247 3.036 - 4TET H74 174 3.685 -0.098 2.973 - 4TET H75 175 3.917 0.310 2.797 - 4TET H76 176 3.938 0.168 2.606 - 5CAP C89 177 3.946 0.922 1.868 - 5CAP O9 178 3.905 0.995 1.986 - 5CAP H77 179 3.887 0.830 1.876 - 5CAP H78 180 4.055 0.911 1.871 - 5CAP H79 181 3.917 0.981 1.781 - 6CAP C90 182 4.305 -0.163 2.693 - 6CAP C91 183 4.210 -0.270 2.741 - 6CAP C92 184 4.288 -0.376 2.829 - 6CAP C93 185 4.158 -0.348 2.613 - 6CAP O10 186 4.097 -0.223 2.822 - 6CAP C94 187 4.013 -0.127 2.769 - 6CAP O11 188 4.026 -0.071 2.665 - 6CAP H80 189 4.332 -0.101 2.779 - 6CAP H81 190 4.255 -0.095 2.623 - 6CAP H82 191 4.394 -0.196 2.639 - 6CAP H83 192 4.223 -0.457 2.863 - 6CAP H84 193 4.318 -0.322 2.918 - 6CAP H85 194 4.370 -0.426 2.777 - 6CAP H86 195 4.144 -0.290 2.520 - 6CAP H87 196 4.232 -0.426 2.593 - 6CAP H88 197 4.058 -0.389 2.631 - 4.31500 4.31500 4.31500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 55200.0 - 197 - 1TET C1 1 3.335 1.109 2.256 - 1TET O1 2 3.228 1.078 2.316 - 1TET C2 3 3.444 1.141 2.341 - 1TET C3 4 3.428 1.149 2.477 - 1TET C4 5 3.534 1.185 2.560 - 1TET C5 6 3.659 1.225 2.508 - 1TET C6 7 3.764 1.271 2.596 - 1TET C7 8 3.895 1.232 2.602 - 1TET C8 9 3.981 1.308 2.681 - 1TET C9 10 3.936 1.415 2.761 - 1TET O2 11 4.022 1.498 2.831 - 1TET C10 12 4.154 1.524 2.771 - 1TET C11 13 3.799 1.440 2.764 - 1TET C12 14 3.715 1.372 2.678 - 1TET C13 15 3.944 1.112 2.531 - 1TET C14 16 4.069 1.114 2.464 - 1TET C15 17 4.121 0.998 2.410 - 1TET C16 18 4.046 0.875 2.419 - 1TET C17 19 3.922 0.870 2.482 - 1TET C18 20 3.872 0.988 2.534 - 1TET C19 21 3.828 0.750 2.480 - 1TET N1 22 3.702 0.777 2.404 - 1TET C20 23 3.789 0.710 2.623 - 1TET C21 24 3.678 1.219 2.369 - 1TET C22 25 3.571 1.173 2.287 - 1TET H1 26 3.337 1.125 2.530 - 1TET H2 27 3.527 1.183 2.669 - 1TET H3 28 4.086 1.279 2.679 - 1TET H4 29 4.225 1.447 2.806 - 1TET H5 30 4.189 1.625 2.794 - 1TET H6 31 4.147 1.519 2.662 - 1TET H7 32 3.763 1.513 2.836 - 1TET H8 33 3.615 1.413 2.662 - 1TET H9 34 4.118 1.210 2.462 - 1TET H10 35 4.219 1.003 2.365 - 1TET H11 36 4.103 0.792 2.383 - 1TET H12 37 3.774 0.994 2.582 - 1TET H13 38 3.879 0.661 2.443 - 1TET H14 39 3.616 0.745 2.451 - 1TET H15 40 3.699 0.650 2.617 - 1TET H16 41 3.767 0.795 2.690 - 1TET H17 42 3.866 0.648 2.670 - 1TET H18 43 3.774 1.252 2.330 - 1TET H19 44 3.581 1.170 2.179 - 2TET C23 45 3.683 0.764 2.270 - 2TET O3 46 3.777 0.761 2.192 - 2TET C24 47 3.554 0.745 2.212 - 2TET C25 48 3.545 0.700 2.080 - 2TET C26 49 3.424 0.673 2.020 - 2TET C27 50 3.299 0.698 2.086 - 2TET C28 51 3.164 0.674 2.029 - 2TET C29 52 3.045 0.636 2.099 - 2TET C30 53 2.922 0.623 2.032 - 2TET C31 54 2.915 0.633 1.892 - 2TET O4 55 2.794 0.605 1.838 - 2TET C32 56 2.779 0.579 1.697 - 2TET C33 57 3.032 0.660 1.823 - 2TET C34 58 3.154 0.678 1.889 - 2TET C35 59 3.044 0.604 2.246 - 2TET C36 60 2.955 0.666 2.341 - 2TET C37 61 2.949 0.616 2.473 - 2TET C38 62 3.045 0.525 2.514 - 2TET C39 63 3.141 0.472 2.425 - 2TET C40 64 3.135 0.508 2.294 - 2TET C41 65 3.242 0.370 2.469 - 2TET N2 66 3.355 0.370 2.382 - 2TET C42 67 3.178 0.236 2.475 - 2TET C43 68 3.312 0.752 2.214 - 2TET C44 69 3.438 0.772 2.278 - 2TET H20 70 3.630 0.684 2.015 - 2TET H21 71 3.433 0.638 1.918 - 2TET H22 72 2.827 0.600 2.079 - 2TET H23 73 2.843 0.497 1.664 - 2TET H24 74 2.804 0.671 1.645 - 2TET H25 75 2.675 0.551 1.676 - 2TET H26 76 3.032 0.667 1.715 - 2TET H27 77 3.242 0.711 1.834 - 2TET H28 78 2.892 0.747 2.304 - 2TET H29 79 2.882 0.663 2.545 - 2TET H30 80 3.058 0.502 2.619 - 2TET H31 81 3.186 0.452 2.217 - 2TET H32 82 3.270 0.393 2.572 - 2TET H33 83 3.347 0.311 2.300 - 2TET H34 84 3.251 0.159 2.498 - 2TET H35 85 3.142 0.213 2.375 - 2TET H36 86 3.097 0.228 2.548 - 2TET H37 87 3.228 0.786 2.274 - 2TET H38 88 3.434 0.805 2.382 - 3TET C45 89 3.473 0.428 2.410 - 3TET O5 90 3.483 0.502 2.507 - 3TET C46 91 3.589 0.412 2.328 - 3TET C47 92 3.723 0.436 2.378 - 3TET C48 93 3.834 0.440 2.293 - 3TET C49 94 3.826 0.407 2.161 - 3TET C50 95 3.945 0.410 2.073 - 3TET C51 96 3.983 0.296 1.997 - 3TET C52 97 4.080 0.321 1.898 - 3TET C53 98 4.159 0.438 1.887 - 3TET O6 99 4.254 0.441 1.793 - 3TET C54 100 4.274 0.555 1.718 - 3TET C55 101 4.122 0.544 1.971 - 3TET C56 102 4.016 0.532 2.062 - 3TET C57 103 3.932 0.167 2.015 - 3TET C58 104 3.887 0.093 1.900 - 3TET C59 105 3.833 -0.034 1.912 - 3TET C60 106 3.831 -0.093 2.037 - 3TET C61 107 3.864 -0.017 2.151 - 3TET C62 108 3.916 0.110 2.135 - 3TET C63 109 3.855 -0.087 2.285 - 3TET N3 110 3.850 -0.002 2.404 - 3TET C64 111 3.967 -0.182 2.308 - 3TET C65 112 3.704 0.355 2.118 - 3TET C66 113 3.586 0.365 2.195 - 3TET H39 114 3.723 0.458 2.484 - 3TET H40 115 3.935 0.469 2.322 - 3TET H41 116 4.105 0.240 1.832 - 3TET H42 117 4.322 0.628 1.784 - 3TET H43 118 4.178 0.597 1.687 - 3TET H44 119 4.331 0.548 1.624 - 3TET H45 120 4.176 0.637 1.960 - 3TET H46 121 3.987 0.618 2.121 - 3TET H47 122 3.878 0.141 1.803 - 3TET H48 123 3.799 -0.092 1.827 - 3TET H49 124 3.791 -0.193 2.047 - 3TET H50 125 3.946 0.156 2.227 - 3TET H51 126 3.764 -0.147 2.284 - 3TET H52 127 3.922 -0.009 2.476 - 3TET H53 128 3.971 -0.222 2.410 - 3TET H54 129 4.062 -0.138 2.275 - 3TET H55 130 3.950 -0.265 2.240 - 3TET H56 131 3.702 0.328 2.012 - 3TET H57 132 3.494 0.333 2.147 - 4TET C67 133 3.738 0.065 2.445 - 4TET O7 134 3.637 0.059 2.377 - 4TET C68 135 3.743 0.163 2.562 - 4TET C69 136 3.621 0.208 2.613 - 4TET C70 137 3.622 0.300 2.718 - 4TET C71 138 3.739 0.354 2.774 - 4TET C72 139 3.732 0.447 2.894 - 4TET C73 140 3.818 0.429 3.006 - 4TET C74 141 3.816 0.517 3.112 - 4TET C75 142 3.728 0.623 3.115 - 4TET O8 143 3.720 0.715 3.213 - 4TET C76 144 3.809 0.718 3.319 - 4TET C77 145 3.645 0.645 3.003 - 4TET C78 146 3.647 0.557 2.899 - 4TET C79 147 3.908 0.314 3.013 - 4TET C80 148 4.044 0.342 3.044 - 4TET C81 149 4.131 0.233 3.059 - 4TET C82 150 4.086 0.100 3.043 - 4TET C83 151 3.956 0.075 3.007 - 4TET C84 152 3.870 0.180 2.995 - 4TET C85 153 3.907 -0.065 2.977 - 4TET N4 154 3.889 -0.085 2.835 - 4TET C86 155 3.782 -0.100 3.060 - 4TET C87 156 3.856 0.314 2.714 - 4TET C88 157 3.858 0.216 2.616 - 4TET H58 158 3.532 0.165 2.568 - 4TET H59 159 3.526 0.327 2.761 - 4TET H60 160 3.875 0.497 3.200 - 4TET H61 161 3.791 0.634 3.387 - 4TET H62 162 3.798 0.810 3.376 - 4TET H63 163 3.911 0.717 3.282 - 4TET H64 164 3.584 0.734 3.011 - 4TET H65 165 3.582 0.572 2.813 - 4TET H66 166 4.077 0.442 3.070 - 4TET H67 167 4.235 0.254 3.079 - 4TET H68 168 4.164 0.026 3.057 - 4TET H69 169 3.770 0.164 2.956 - 4TET H70 170 3.984 -0.133 3.012 - 4TET H71 171 3.812 -0.037 2.788 - 4TET H72 172 3.759 -0.206 3.049 - 4TET H73 173 3.693 -0.044 3.028 - 4TET H74 174 3.806 -0.088 3.166 - 4TET H75 175 3.949 0.360 2.749 - 4TET H76 176 3.949 0.179 2.570 - 5CAP C89 177 3.235 1.106 2.043 - 5CAP O9 178 3.351 1.119 2.124 - 5CAP H77 179 3.166 1.187 2.071 - 5CAP H78 180 3.183 1.013 2.066 - 5CAP H79 181 3.256 1.116 1.937 - 6CAP C90 182 4.281 -0.069 2.654 - 6CAP C91 183 4.229 -0.187 2.737 - 6CAP C92 184 4.340 -0.221 2.839 - 6CAP C93 185 4.205 -0.318 2.655 - 6CAP O10 186 4.114 -0.146 2.813 - 6CAP C94 187 3.996 -0.116 2.759 - 6CAP O11 188 3.967 -0.131 2.640 - 6CAP H80 189 4.299 0.019 2.716 - 6CAP H81 190 4.214 -0.035 2.574 - 6CAP H82 191 4.378 -0.098 2.612 - 6CAP H83 192 4.350 -0.142 2.915 - 6CAP H84 193 4.435 -0.232 2.787 - 6CAP H85 194 4.326 -0.319 2.885 - 6CAP H86 195 4.295 -0.341 2.598 - 6CAP H87 196 4.180 -0.402 2.720 - 6CAP H88 197 4.127 -0.306 2.580 - 4.33601 4.33601 4.33601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56600.0 - 197 - 1TET C1 1 3.588 1.075 2.073 - 1TET O1 2 3.467 1.091 2.056 - 1TET C2 3 3.638 1.124 2.197 - 1TET C3 4 3.550 1.169 2.304 - 1TET C4 5 3.614 1.219 2.416 - 1TET C5 6 3.753 1.226 2.436 - 1TET C6 7 3.819 1.278 2.560 - 1TET C7 8 3.942 1.226 2.620 - 1TET C8 9 4.004 1.296 2.729 - 1TET C9 10 3.938 1.400 2.794 - 1TET O2 11 3.984 1.461 2.909 - 1TET C10 12 4.095 1.403 2.981 - 1TET C11 13 3.815 1.440 2.746 - 1TET C12 14 3.765 1.386 2.628 - 1TET C13 15 4.012 1.099 2.575 - 1TET C14 16 4.145 1.108 2.547 - 1TET C15 17 4.209 0.991 2.510 - 1TET C16 18 4.157 0.870 2.505 - 1TET C17 19 4.017 0.860 2.532 - 1TET C18 20 3.947 0.974 2.569 - 1TET C19 21 3.952 0.724 2.516 - 1TET N1 22 3.821 0.743 2.462 - 1TET C20 23 3.931 0.657 2.654 - 1TET C21 24 3.833 1.180 2.329 - 1TET C22 25 3.780 1.136 2.209 - 1TET H1 26 3.442 1.160 2.306 - 1TET H2 27 3.549 1.241 2.501 - 1TET H3 28 4.105 1.263 2.752 - 1TET H4 29 4.192 1.408 2.931 - 1TET H5 30 4.081 1.296 3.001 - 1TET H6 31 4.100 1.449 3.081 - 1TET H7 32 3.760 1.521 2.794 - 1TET H8 33 3.677 1.426 2.579 - 1TET H9 34 4.196 1.203 2.533 - 1TET H10 35 4.312 1.006 2.478 - 1TET H11 36 4.217 0.785 2.472 - 1TET H12 37 3.840 0.968 2.582 - 1TET H13 38 4.015 0.653 2.460 - 1TET H14 39 3.734 0.734 2.516 - 1TET H15 40 4.027 0.629 2.696 - 1TET H16 41 3.870 0.567 2.642 - 1TET H17 42 3.876 0.722 2.723 - 1TET H18 43 3.941 1.193 2.332 - 1TET H19 44 3.840 1.105 2.123 - 2TET C23 45 3.799 0.753 2.324 - 2TET O3 46 3.897 0.760 2.252 - 2TET C24 47 3.664 0.743 2.262 - 2TET C25 48 3.649 0.686 2.137 - 2TET C26 49 3.520 0.672 2.082 - 2TET C27 50 3.411 0.734 2.148 - 2TET C28 51 3.280 0.744 2.079 - 2TET C29 52 3.157 0.704 2.143 - 2TET C30 53 3.031 0.711 2.085 - 2TET C31 54 3.021 0.758 1.958 - 2TET O4 55 2.900 0.770 1.887 - 2TET C32 56 2.789 0.682 1.936 - 2TET C33 57 3.139 0.801 1.890 - 2TET C34 58 3.264 0.794 1.951 - 2TET C35 59 3.154 0.665 2.284 - 2TET C36 60 3.076 0.727 2.382 - 2TET C37 61 3.063 0.662 2.508 - 2TET C38 62 3.130 0.544 2.536 - 2TET C39 63 3.210 0.481 2.440 - 2TET C40 64 3.223 0.544 2.317 - 2TET C41 65 3.284 0.357 2.483 - 2TET N2 66 3.411 0.335 2.415 - 2TET C42 67 3.197 0.229 2.463 - 2TET C43 68 3.426 0.800 2.273 - 2TET C44 69 3.550 0.796 2.335 - 2TET H20 70 3.738 0.641 2.093 - 2TET H21 71 3.496 0.617 1.991 - 2TET H22 72 2.941 0.690 2.145 - 2TET H23 73 2.751 0.722 2.031 - 2TET H24 74 2.834 0.584 1.945 - 2TET H25 75 2.709 0.688 1.862 - 2TET H26 76 3.118 0.834 1.788 - 2TET H27 77 3.349 0.828 1.890 - 2TET H28 78 3.013 0.814 2.366 - 2TET H29 79 3.008 0.707 2.590 - 2TET H30 80 3.124 0.506 2.638 - 2TET H31 81 3.283 0.497 2.241 - 2TET H32 82 3.302 0.369 2.591 - 2TET H33 83 3.417 0.267 2.338 - 2TET H34 84 3.105 0.230 2.523 - 2TET H35 85 3.250 0.141 2.501 - 2TET H36 86 3.166 0.219 2.360 - 2TET H37 87 3.340 0.847 2.319 - 2TET H38 88 3.566 0.838 2.434 - 3TET C45 89 3.528 0.401 2.444 - 3TET O5 90 3.531 0.475 2.534 - 3TET C46 91 3.645 0.385 2.346 - 3TET C47 92 3.778 0.418 2.376 - 3TET C48 93 3.880 0.407 2.280 - 3TET C49 94 3.860 0.359 2.155 - 3TET C50 95 3.962 0.350 2.051 - 3TET C51 96 3.995 0.233 1.980 - 3TET C52 97 4.085 0.247 1.877 - 3TET C53 98 4.161 0.363 1.847 - 3TET O6 99 4.241 0.359 1.741 - 3TET C54 100 4.339 0.458 1.722 - 3TET C55 101 4.135 0.471 1.931 - 3TET C56 102 4.041 0.464 2.027 - 3TET C57 103 3.938 0.096 2.013 - 3TET C58 104 3.874 0.029 1.911 - 3TET C59 105 3.819 -0.099 1.939 - 3TET C60 106 3.824 -0.152 2.066 - 3TET C61 107 3.883 -0.077 2.167 - 3TET C62 108 3.942 0.045 2.139 - 3TET C63 109 3.879 -0.134 2.307 - 3TET N3 110 3.805 -0.047 2.400 - 3TET C64 111 4.020 -0.157 2.362 - 3TET C65 112 3.728 0.326 2.123 - 3TET C66 113 3.621 0.342 2.216 - 3TET H39 114 3.808 0.458 2.472 - 3TET H40 115 3.983 0.428 2.310 - 3TET H41 116 4.116 0.166 1.811 - 3TET H42 117 4.404 0.461 1.810 - 3TET H43 118 4.290 0.555 1.707 - 3TET H44 119 4.393 0.443 1.629 - 3TET H45 120 4.194 0.559 1.909 - 3TET H46 121 4.007 0.554 2.077 - 3TET H47 122 3.863 0.054 1.806 - 3TET H48 123 3.768 -0.153 1.859 - 3TET H49 124 3.769 -0.243 2.085 - 3TET H50 125 3.988 0.113 2.211 - 3TET H51 126 3.830 -0.232 2.306 - 3TET H52 127 3.859 0.003 2.470 - 3TET H53 128 4.075 -0.221 2.293 - 3TET H54 129 4.011 -0.205 2.460 - 3TET H55 130 4.063 -0.057 2.372 - 3TET H56 131 3.710 0.282 2.025 - 3TET H57 132 3.518 0.325 2.187 - 4TET C67 133 3.673 -0.071 2.437 - 4TET O7 134 3.615 -0.162 2.378 - 4TET C68 135 3.620 0.003 2.554 - 4TET C69 136 3.512 -0.057 2.623 - 4TET C70 137 3.455 0.015 2.730 - 4TET C71 138 3.500 0.142 2.771 - 4TET C72 139 3.441 0.208 2.894 - 4TET C73 140 3.515 0.271 2.997 - 4TET C74 141 3.444 0.327 3.102 - 4TET C75 142 3.305 0.327 3.113 - 4TET O8 143 3.249 0.401 3.211 - 4TET C76 144 3.107 0.435 3.192 - 4TET C77 145 3.233 0.262 3.012 - 4TET C78 146 3.300 0.204 2.903 - 4TET C79 147 3.666 0.281 2.997 - 4TET C80 148 3.723 0.404 3.015 - 4TET C81 149 3.861 0.418 3.024 - 4TET C82 150 3.937 0.307 2.995 - 4TET C83 151 3.881 0.184 2.982 - 4TET C84 152 3.744 0.167 2.985 - 4TET C85 153 3.974 0.073 2.957 - 4TET N4 154 3.947 0.029 2.826 - 4TET C86 155 3.938 -0.048 3.050 - 4TET C87 156 3.609 0.200 2.697 - 4TET C88 157 3.669 0.129 2.591 - 4TET H58 158 3.466 -0.149 2.590 - 4TET H59 159 3.378 -0.034 2.790 - 4TET H60 160 3.490 0.385 3.181 - 4TET H61 161 3.041 0.349 3.209 - 4TET H62 162 3.094 0.476 3.091 - 4TET H63 163 3.070 0.509 3.263 - 4TET H64 164 3.125 0.245 3.015 - 4TET H65 165 3.242 0.150 2.827 - 4TET H66 166 3.659 0.491 3.027 - 4TET H67 167 3.912 0.512 3.046 - 4TET H68 168 4.045 0.317 2.993 - 4TET H69 169 3.700 0.067 2.981 - 4TET H70 170 4.080 0.097 2.972 - 4TET H71 171 3.846 0.022 2.810 - 4TET H72 172 3.840 -0.091 3.024 - 4TET H73 173 3.941 -0.010 3.152 - 4TET H74 174 4.011 -0.128 3.044 - 4TET H75 175 3.639 0.298 2.733 - 4TET H76 176 3.747 0.174 2.529 - 5CAP C89 177 3.622 0.964 1.866 - 5CAP O9 178 3.674 1.036 1.976 - 5CAP H77 179 3.700 0.940 1.794 - 5CAP H78 180 3.543 1.025 1.821 - 5CAP H79 181 3.562 0.875 1.891 - 6CAP C90 182 4.109 0.291 2.533 - 6CAP C91 183 4.197 0.223 2.643 - 6CAP C92 184 4.293 0.325 2.705 - 6CAP C93 185 4.286 0.115 2.587 - 6CAP O10 186 4.105 0.187 2.743 - 6CAP C94 187 4.012 0.082 2.719 - 6CAP O11 188 3.974 0.037 2.612 - 6CAP H80 189 4.177 0.365 2.490 - 6CAP H81 190 4.028 0.343 2.586 - 6CAP H82 191 4.074 0.216 2.461 - 6CAP H83 192 4.345 0.288 2.793 - 6CAP H84 193 4.235 0.413 2.734 - 6CAP H85 194 4.368 0.356 2.631 - 6CAP H86 195 4.233 0.042 2.524 - 6CAP H87 196 4.370 0.156 2.529 - 6CAP H88 197 4.320 0.057 2.673 - 4.32754 4.32754 4.32754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 57400.0 - 197 - 1TET C1 1 3.673 1.010 1.991 - 1TET O1 2 3.563 0.952 1.985 - 1TET C2 3 3.696 1.085 2.119 - 1TET C3 4 3.593 1.121 2.204 - 1TET C4 5 3.622 1.186 2.325 - 1TET C5 6 3.751 1.223 2.357 - 1TET C6 7 3.786 1.303 2.478 - 1TET C7 8 3.896 1.278 2.571 - 1TET C8 9 3.922 1.369 2.674 - 1TET C9 10 3.829 1.466 2.710 - 1TET O2 11 3.857 1.539 2.822 - 1TET C10 12 3.769 1.640 2.864 - 1TET C11 13 3.720 1.484 2.627 - 1TET C12 14 3.700 1.405 2.515 - 1TET C13 15 3.982 1.165 2.558 - 1TET C14 16 4.121 1.184 2.558 - 1TET C15 17 4.207 1.076 2.551 - 1TET C16 18 4.152 0.949 2.529 - 1TET C17 19 4.016 0.928 2.532 - 1TET C18 20 3.933 1.040 2.550 - 1TET C19 21 3.966 0.782 2.529 - 1TET N1 22 3.834 0.764 2.485 - 1TET C20 23 3.968 0.723 2.668 - 1TET C21 24 3.851 1.198 2.262 - 1TET C22 25 3.827 1.126 2.144 - 1TET H1 26 3.490 1.095 2.182 - 1TET H2 27 3.536 1.195 2.389 - 1TET H3 28 4.006 1.353 2.740 - 1TET H4 29 3.669 1.598 2.881 - 1TET H5 30 3.768 1.717 2.785 - 1TET H6 31 3.811 1.691 2.950 - 1TET H7 32 3.643 1.557 2.652 - 1TET H8 33 3.610 1.431 2.459 - 1TET H9 34 4.161 1.285 2.565 - 1TET H10 35 4.314 1.083 2.551 - 1TET H11 36 4.214 0.860 2.522 - 1TET H12 37 3.826 1.026 2.557 - 1TET H13 38 4.034 0.730 2.460 - 1TET H14 39 3.760 0.779 2.554 - 1TET H15 40 4.065 0.678 2.687 - 1TET H16 41 3.897 0.641 2.684 - 1TET H17 42 3.943 0.805 2.736 - 1TET H18 43 3.951 1.230 2.285 - 1TET H19 44 3.909 1.094 2.080 - 2TET C23 45 3.798 0.757 2.351 - 2TET O3 46 3.888 0.742 2.265 - 2TET C24 47 3.655 0.745 2.304 - 2TET C25 48 3.627 0.691 2.180 - 2TET C26 49 3.498 0.703 2.121 - 2TET C27 50 3.397 0.762 2.191 - 2TET C28 51 3.260 0.776 2.133 - 2TET C29 52 3.144 0.734 2.207 - 2TET C30 53 3.016 0.755 2.153 - 2TET C31 54 3.001 0.811 2.029 - 2TET O4 55 2.869 0.831 1.990 - 2TET C32 56 2.841 0.839 1.850 - 2TET C33 57 3.113 0.850 1.953 - 2TET C34 58 3.242 0.824 2.001 - 2TET C35 59 3.145 0.666 2.344 - 2TET C36 60 3.073 0.713 2.456 - 2TET C37 61 3.071 0.642 2.578 - 2TET C38 62 3.154 0.528 2.586 - 2TET C39 63 3.224 0.471 2.476 - 2TET C40 64 3.220 0.547 2.356 - 2TET C41 65 3.308 0.346 2.486 - 2TET N2 66 3.421 0.337 2.396 - 2TET C42 67 3.220 0.223 2.453 - 2TET C43 68 3.423 0.813 2.320 - 2TET C44 69 3.549 0.800 2.381 - 2TET H20 70 3.706 0.654 2.115 - 2TET H21 71 3.475 0.663 2.023 - 2TET H22 72 2.925 0.731 2.209 - 2TET H23 73 2.907 0.774 1.791 - 2TET H24 74 2.852 0.942 1.815 - 2TET H25 75 2.739 0.803 1.831 - 2TET H26 76 3.099 0.899 1.857 - 2TET H27 77 3.331 0.859 1.949 - 2TET H28 78 3.021 0.809 2.452 - 2TET H29 79 3.018 0.661 2.669 - 2TET H30 80 3.158 0.476 2.681 - 2TET H31 81 3.276 0.510 2.271 - 2TET H32 82 3.345 0.340 2.589 - 2TET H33 83 3.417 0.269 2.319 - 2TET H34 84 3.138 0.209 2.523 - 2TET H35 85 3.281 0.133 2.453 - 2TET H36 86 3.169 0.232 2.356 - 2TET H37 87 3.344 0.866 2.372 - 2TET H38 88 3.575 0.843 2.477 - 3TET C45 89 3.536 0.398 2.421 - 3TET O5 90 3.544 0.473 2.524 - 3TET C46 91 3.654 0.377 2.335 - 3TET C47 92 3.781 0.408 2.397 - 3TET C48 93 3.892 0.397 2.317 - 3TET C49 94 3.889 0.349 2.188 - 3TET C50 95 4.008 0.337 2.104 - 3TET C51 96 4.047 0.228 2.028 - 3TET C52 97 4.169 0.236 1.955 - 3TET C53 98 4.246 0.357 1.953 - 3TET O6 99 4.373 0.372 1.896 - 3TET C54 100 4.408 0.305 1.777 - 3TET C55 101 4.201 0.464 2.024 - 3TET C56 102 4.082 0.452 2.102 - 3TET C57 103 3.973 0.103 2.030 - 3TET C58 104 3.934 0.044 1.907 - 3TET C59 105 3.868 -0.081 1.905 - 3TET C60 106 3.841 -0.147 2.029 - 3TET C61 107 3.883 -0.093 2.150 - 3TET C62 108 3.947 0.035 2.146 - 3TET C63 109 3.867 -0.162 2.285 - 3TET N3 110 3.801 -0.065 2.375 - 3TET C64 111 4.003 -0.187 2.348 - 3TET C65 112 3.765 0.314 2.129 - 3TET C66 113 3.649 0.332 2.200 - 3TET H39 114 3.795 0.434 2.501 - 3TET H40 115 3.991 0.416 2.359 - 3TET H41 116 4.205 0.145 1.908 - 3TET H42 117 4.406 0.197 1.790 - 3TET H43 118 4.509 0.327 1.743 - 3TET H44 119 4.338 0.342 1.700 - 3TET H45 120 4.252 0.560 2.009 - 3TET H46 121 4.063 0.535 2.168 - 3TET H47 122 3.946 0.096 1.813 - 3TET H48 123 3.834 -0.121 1.811 - 3TET H49 124 3.793 -0.244 2.037 - 3TET H50 125 3.981 0.071 2.243 - 3TET H51 126 3.812 -0.256 2.279 - 3TET H52 127 3.861 -0.010 2.437 - 3TET H53 128 4.077 -0.216 2.273 - 3TET H54 129 3.995 -0.264 2.426 - 3TET H55 130 4.046 -0.098 2.396 - 3TET H56 131 3.764 0.279 2.027 - 3TET H57 132 3.551 0.313 2.158 - 4TET C67 133 3.673 -0.087 2.416 - 4TET O7 134 3.607 -0.176 2.363 - 4TET C68 135 3.618 -0.022 2.536 - 4TET C69 136 3.515 -0.083 2.609 - 4TET C70 137 3.445 -0.008 2.705 - 4TET C71 138 3.485 0.117 2.750 - 4TET C72 139 3.415 0.177 2.863 - 4TET C73 140 3.485 0.220 2.973 - 4TET C74 141 3.403 0.276 3.074 - 4TET C75 142 3.265 0.277 3.066 - 4TET O8 143 3.190 0.335 3.166 - 4TET C76 144 3.201 0.265 3.295 - 4TET C77 145 3.203 0.238 2.947 - 4TET C78 146 3.273 0.185 2.846 - 4TET C79 147 3.638 0.219 2.994 - 4TET C80 148 3.698 0.330 3.059 - 4TET C81 149 3.833 0.335 3.074 - 4TET C82 150 3.915 0.232 3.040 - 4TET C83 151 3.855 0.113 2.987 - 4TET C84 152 3.719 0.107 2.960 - 4TET C85 153 3.945 -0.004 2.936 - 4TET N4 154 3.941 -0.000 2.794 - 4TET C86 155 3.900 -0.147 2.976 - 4TET C87 156 3.597 0.168 2.688 - 4TET C88 157 3.667 0.100 2.584 - 4TET H58 158 3.477 -0.182 2.585 - 4TET H59 159 3.360 -0.054 2.755 - 4TET H60 160 3.454 0.304 3.166 - 4TET H61 161 3.183 0.157 3.285 - 4TET H62 162 3.129 0.299 3.371 - 4TET H63 163 3.298 0.282 3.342 - 4TET H64 164 3.096 0.256 2.944 - 4TET H65 165 3.223 0.152 2.755 - 4TET H66 166 3.637 0.412 3.097 - 4TET H67 167 3.873 0.427 3.116 - 4TET H68 168 4.022 0.247 3.053 - 4TET H69 169 3.668 0.022 2.916 - 4TET H70 170 4.047 0.009 2.974 - 4TET H71 171 3.905 -0.082 2.745 - 4TET H72 172 3.922 -0.150 3.084 - 4TET H73 173 3.961 -0.222 2.926 - 4TET H74 174 3.795 -0.170 2.958 - 4TET H75 175 3.635 0.264 2.721 - 4TET H76 176 3.748 0.151 2.532 - 5CAP C89 177 3.721 0.937 1.772 - 5CAP O9 178 3.766 1.010 1.889 - 5CAP H77 179 3.807 0.933 1.704 - 5CAP H78 180 3.636 0.988 1.725 - 5CAP H79 181 3.691 0.835 1.794 - 6CAP C90 182 4.108 0.369 2.649 - 6CAP C91 183 4.188 0.255 2.700 - 6CAP C92 184 4.302 0.304 2.795 - 6CAP C93 185 4.264 0.188 2.579 - 6CAP O10 186 4.101 0.169 2.772 - 6CAP C94 187 4.010 0.086 2.715 - 6CAP O11 188 3.990 0.073 2.594 - 6CAP H80 189 4.167 0.442 2.594 - 6CAP H81 190 4.048 0.411 2.730 - 6CAP H82 191 4.031 0.338 2.577 - 6CAP H83 192 4.342 0.222 2.854 - 6CAP H84 193 4.263 0.378 2.866 - 6CAP H85 194 4.380 0.353 2.735 - 6CAP H86 195 4.334 0.254 2.528 - 6CAP H87 196 4.318 0.101 2.618 - 6CAP H88 197 4.189 0.165 2.503 - 4.33421 4.33421 4.33421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58000.0 - 197 - 1TET C1 1 3.748 0.969 1.997 - 1TET O1 2 3.647 0.969 1.930 - 1TET C2 3 3.744 1.020 2.137 - 1TET C3 4 3.622 1.054 2.198 - 1TET C4 5 3.630 1.110 2.323 - 1TET C5 6 3.744 1.148 2.384 - 1TET C6 7 3.742 1.236 2.502 - 1TET C7 8 3.833 1.226 2.609 - 1TET C8 9 3.828 1.328 2.707 - 1TET C9 10 3.733 1.437 2.707 - 1TET O2 11 3.724 1.521 2.815 - 1TET C10 12 3.654 1.644 2.791 - 1TET C11 13 3.647 1.444 2.597 - 1TET C12 14 3.649 1.345 2.495 - 1TET C13 15 3.930 1.121 2.630 - 1TET C14 16 4.073 1.144 2.658 - 1TET C15 17 4.159 1.036 2.670 - 1TET C16 18 4.114 0.902 2.654 - 1TET C17 19 3.972 0.879 2.631 - 1TET C18 20 3.886 0.988 2.622 - 1TET C19 21 3.929 0.739 2.597 - 1TET N1 22 3.805 0.727 2.517 - 1TET C20 23 3.893 0.661 2.722 - 1TET C21 24 3.863 1.116 2.323 - 1TET C22 25 3.865 1.053 2.200 - 1TET H1 26 3.523 1.042 2.156 - 1TET H2 27 3.531 1.125 2.365 - 1TET H3 28 3.896 1.323 2.791 - 1TET H4 29 3.546 1.639 2.771 - 1TET H5 30 3.705 1.679 2.700 - 1TET H6 31 3.668 1.721 2.866 - 1TET H7 32 3.577 1.525 2.584 - 1TET H8 33 3.594 1.361 2.403 - 1TET H9 34 4.100 1.248 2.671 - 1TET H10 35 4.263 1.062 2.689 - 1TET H11 36 4.189 0.826 2.665 - 1TET H12 37 3.783 0.969 2.592 - 1TET H13 38 4.014 0.688 2.552 - 1TET H14 39 3.719 0.694 2.562 - 1TET H15 40 3.848 0.563 2.701 - 1TET H16 41 3.824 0.720 2.782 - 1TET H17 42 3.979 0.650 2.790 - 1TET H18 43 3.952 1.151 2.377 - 1TET H19 44 3.966 1.038 2.166 - 2TET C23 45 3.797 0.740 2.384 - 2TET O3 46 3.903 0.743 2.323 - 2TET C24 47 3.667 0.741 2.313 - 2TET C25 48 3.655 0.704 2.182 - 2TET C26 49 3.533 0.703 2.117 - 2TET C27 50 3.417 0.743 2.184 - 2TET C28 51 3.278 0.760 2.114 - 2TET C29 52 3.149 0.723 2.165 - 2TET C30 53 3.035 0.757 2.089 - 2TET C31 54 3.045 0.818 1.965 - 2TET O4 55 2.928 0.840 1.893 - 2TET C32 56 2.940 0.864 1.757 - 2TET C33 57 3.173 0.852 1.919 - 2TET C34 58 3.286 0.819 1.991 - 2TET C35 59 3.135 0.650 2.293 - 2TET C36 60 3.018 0.668 2.374 - 2TET C37 61 2.997 0.588 2.490 - 2TET C38 62 3.096 0.494 2.527 - 2TET C39 63 3.207 0.470 2.444 - 2TET C40 64 3.222 0.543 2.330 - 2TET C41 65 3.299 0.356 2.477 - 2TET N2 66 3.427 0.352 2.399 - 2TET C42 67 3.219 0.227 2.452 - 2TET C43 68 3.433 0.771 2.320 - 2TET C44 69 3.553 0.773 2.389 - 2TET H20 70 3.749 0.676 2.135 - 2TET H21 71 3.528 0.670 2.014 - 2TET H22 72 2.940 0.718 2.126 - 2TET H23 73 2.845 0.852 1.705 - 2TET H24 74 3.009 0.798 1.703 - 2TET H25 75 2.974 0.967 1.741 - 2TET H26 76 3.182 0.909 1.828 - 2TET H27 77 3.379 0.862 1.954 - 2TET H28 78 2.948 0.747 2.347 - 2TET H29 79 2.913 0.602 2.557 - 2TET H30 80 3.077 0.436 2.618 - 2TET H31 81 3.307 0.521 2.265 - 2TET H32 82 3.325 0.362 2.582 - 2TET H33 83 3.443 0.272 2.336 - 2TET H34 84 3.127 0.222 2.512 - 2TET H35 85 3.275 0.137 2.477 - 2TET H36 86 3.195 0.214 2.346 - 2TET H37 87 3.349 0.816 2.372 - 2TET H38 88 3.555 0.801 2.493 - 3TET C45 89 3.544 0.417 2.428 - 3TET O5 90 3.552 0.481 2.534 - 3TET C46 91 3.664 0.383 2.351 - 3TET C47 92 3.794 0.418 2.394 - 3TET C48 93 3.904 0.402 2.306 - 3TET C49 94 3.893 0.341 2.182 - 3TET C50 95 4.003 0.328 2.085 - 3TET C51 96 4.035 0.217 2.004 - 3TET C52 97 4.127 0.228 1.901 - 3TET C53 98 4.203 0.343 1.875 - 3TET O6 99 4.292 0.346 1.765 - 3TET C54 100 4.366 0.463 1.744 - 3TET C55 101 4.190 0.447 1.973 - 3TET C56 102 4.088 0.441 2.073 - 3TET C57 103 3.961 0.081 2.021 - 3TET C58 104 3.901 0.010 1.917 - 3TET C59 105 3.846 -0.117 1.934 - 3TET C60 106 3.839 -0.174 2.065 - 3TET C61 107 3.884 -0.099 2.175 - 3TET C62 108 3.948 0.022 2.151 - 3TET C63 109 3.874 -0.154 2.316 - 3TET N3 110 3.804 -0.057 2.403 - 3TET C64 111 4.007 -0.187 2.380 - 3TET C65 112 3.765 0.291 2.146 - 3TET C66 113 3.652 0.316 2.226 - 3TET H39 114 3.807 0.476 2.485 - 3TET H40 115 3.999 0.440 2.342 - 3TET H41 116 4.136 0.139 1.839 - 3TET H42 117 4.422 0.482 1.837 - 3TET H43 118 4.294 0.542 1.719 - 3TET H44 119 4.435 0.445 1.661 - 3TET H45 120 4.248 0.539 1.972 - 3TET H46 121 4.073 0.523 2.143 - 3TET H47 122 3.906 0.049 1.816 - 3TET H48 123 3.811 -0.177 1.851 - 3TET H49 124 3.806 -0.276 2.079 - 3TET H50 125 3.988 0.069 2.241 - 3TET H51 126 3.820 -0.249 2.317 - 3TET H52 127 3.860 0.015 2.451 - 3TET H53 128 4.002 -0.224 2.484 - 3TET H54 129 4.068 -0.096 2.384 - 3TET H55 130 4.060 -0.258 2.317 - 3TET H56 131 3.752 0.251 2.046 - 3TET H57 132 3.556 0.302 2.178 - 4TET C67 133 3.671 -0.072 2.444 - 4TET O7 134 3.606 -0.171 2.415 - 4TET C68 135 3.624 0.013 2.552 - 4TET C69 136 3.512 -0.027 2.622 - 4TET C70 137 3.454 0.049 2.721 - 4TET C71 138 3.511 0.167 2.764 - 4TET C72 139 3.449 0.246 2.873 - 4TET C73 140 3.525 0.310 2.975 - 4TET C74 141 3.458 0.378 3.077 - 4TET C75 142 3.318 0.399 3.077 - 4TET O8 143 3.267 0.466 3.184 - 4TET C76 144 3.148 0.414 3.231 - 4TET C77 145 3.245 0.337 2.974 - 4TET C78 146 3.310 0.260 2.873 - 4TET C79 147 3.669 0.300 2.989 - 4TET C80 148 3.741 0.414 3.001 - 4TET C81 149 3.879 0.410 3.023 - 4TET C82 150 3.944 0.283 3.014 - 4TET C83 151 3.872 0.169 2.989 - 4TET C84 152 3.733 0.175 2.985 - 4TET C85 153 3.942 0.035 2.965 - 4TET N4 154 3.935 0.008 2.822 - 4TET C86 155 3.885 -0.082 3.042 - 4TET C87 156 3.632 0.212 2.699 - 4TET C88 157 3.685 0.139 2.597 - 4TET H58 158 3.463 -0.123 2.607 - 4TET H59 159 3.371 0.010 2.779 - 4TET H60 160 3.509 0.418 3.164 - 4TET H61 161 3.110 0.469 3.318 - 4TET H62 162 3.164 0.307 3.244 - 4TET H63 163 3.073 0.422 3.152 - 4TET H64 164 3.139 0.357 2.960 - 4TET H65 165 3.259 0.218 2.787 - 4TET H66 166 3.693 0.510 2.989 - 4TET H67 167 3.915 0.511 3.035 - 4TET H68 168 4.053 0.290 3.015 - 4TET H69 169 3.676 0.083 2.969 - 4TET H70 170 4.046 0.042 2.997 - 4TET H71 171 3.845 -0.030 2.790 - 4TET H72 172 3.852 -0.055 3.142 - 4TET H73 173 3.955 -0.166 3.054 - 4TET H74 174 3.798 -0.126 2.992 - 4TET H75 175 3.678 0.307 2.725 - 4TET H76 176 3.776 0.174 2.552 - 5CAP C89 177 3.866 0.861 1.830 - 5CAP O9 178 3.860 0.905 1.964 - 5CAP H77 179 3.796 0.779 1.810 - 5CAP H78 180 3.967 0.822 1.810 - 5CAP H79 181 3.851 0.943 1.761 - 6CAP C90 182 4.146 0.328 2.618 - 6CAP C91 183 4.213 0.203 2.677 - 6CAP C92 184 4.336 0.236 2.761 - 6CAP C93 185 4.266 0.111 2.568 - 6CAP O10 186 4.125 0.133 2.769 - 6CAP C94 187 4.015 0.070 2.725 - 6CAP O11 188 3.978 0.059 2.606 - 6CAP H80 189 4.122 0.406 2.692 - 6CAP H81 190 4.053 0.297 2.569 - 6CAP H82 191 4.203 0.379 2.540 - 6CAP H83 192 4.358 0.149 2.822 - 6CAP H84 193 4.308 0.317 2.829 - 6CAP H85 194 4.418 0.274 2.699 - 6CAP H86 195 4.252 0.008 2.599 - 6CAP H87 196 4.211 0.123 2.475 - 6CAP H88 197 4.374 0.123 2.549 - 4.33479 4.33479 4.33479 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 59000.0 - 197 - 1TET C1 1 3.522 1.109 2.272 - 1TET O1 2 3.402 1.109 2.298 - 1TET C2 3 3.619 1.136 2.384 - 1TET C3 4 3.573 1.137 2.519 - 1TET C4 5 3.658 1.158 2.626 - 1TET C5 6 3.791 1.193 2.599 - 1TET C6 7 3.874 1.226 2.713 - 1TET C7 8 3.996 1.156 2.742 - 1TET C8 9 4.063 1.192 2.860 - 1TET C9 10 4.020 1.295 2.946 - 1TET O2 11 4.109 1.334 3.046 - 1TET C10 12 4.087 1.453 3.122 - 1TET C11 13 3.895 1.362 2.919 - 1TET C12 14 3.823 1.322 2.808 - 1TET C13 15 4.057 1.044 2.667 - 1TET C14 16 4.191 1.040 2.642 - 1TET C15 17 4.246 0.942 2.555 - 1TET C16 18 4.169 0.841 2.508 - 1TET C17 19 4.032 0.839 2.539 - 1TET C18 20 3.973 0.943 2.620 - 1TET C19 21 3.952 0.721 2.502 - 1TET N1 22 3.823 0.755 2.434 - 1TET C20 23 3.921 0.639 2.631 - 1TET C21 24 3.834 1.193 2.468 - 1TET C22 25 3.749 1.163 2.363 - 1TET H1 26 3.468 1.120 2.533 - 1TET H2 27 3.618 1.149 2.727 - 1TET H3 28 4.162 1.162 2.891 - 1TET H4 29 4.049 1.536 3.061 - 1TET H5 30 4.182 1.483 3.167 - 1TET H6 31 4.018 1.431 3.204 - 1TET H7 32 3.858 1.448 2.972 - 1TET H8 33 3.734 1.378 2.784 - 1TET H9 34 4.259 1.116 2.676 - 1TET H10 35 4.352 0.943 2.533 - 1TET H11 36 4.203 0.757 2.449 - 1TET H12 37 3.867 0.939 2.640 - 1TET H13 38 4.007 0.648 2.441 - 1TET H14 39 3.741 0.725 2.486 - 1TET H15 40 3.877 0.704 2.708 - 1TET H16 41 4.011 0.593 2.672 - 1TET H17 42 3.846 0.565 2.605 - 1TET H18 43 3.939 1.207 2.447 - 1TET H19 44 3.801 1.163 2.268 - 2TET C23 45 3.807 0.739 2.296 - 2TET O3 46 3.914 0.735 2.233 - 2TET C24 47 3.671 0.723 2.234 - 2TET C25 48 3.657 0.661 2.112 - 2TET C26 49 3.534 0.637 2.053 - 2TET C27 50 3.415 0.691 2.108 - 2TET C28 51 3.286 0.676 2.028 - 2TET C29 52 3.157 0.648 2.091 - 2TET C30 53 3.046 0.649 2.010 - 2TET C31 54 3.044 0.659 1.873 - 2TET O4 55 2.924 0.649 1.805 - 2TET C32 56 2.922 0.647 1.656 - 2TET C33 57 3.170 0.681 1.810 - 2TET C34 58 3.283 0.693 1.886 - 2TET C35 59 3.145 0.628 2.238 - 2TET C36 60 3.044 0.696 2.310 - 2TET C37 61 3.039 0.675 2.449 - 2TET C38 62 3.131 0.594 2.512 - 2TET C39 63 3.220 0.516 2.436 - 2TET C40 64 3.221 0.531 2.298 - 2TET C41 65 3.313 0.422 2.513 - 2TET N2 66 3.423 0.368 2.431 - 2TET C42 67 3.221 0.302 2.555 - 2TET C43 68 3.429 0.763 2.231 - 2TET C44 69 3.558 0.772 2.291 - 2TET H20 70 3.746 0.619 2.069 - 2TET H21 71 3.526 0.581 1.960 - 2TET H22 72 2.948 0.631 2.053 - 2TET H23 73 2.970 0.730 1.603 - 2TET H24 74 2.818 0.648 1.623 - 2TET H25 75 2.980 0.561 1.621 - 2TET H26 76 3.176 0.715 1.707 - 2TET H27 77 3.370 0.730 1.832 - 2TET H28 78 2.973 0.761 2.262 - 2TET H29 79 2.971 0.728 2.515 - 2TET H30 80 3.126 0.581 2.620 - 2TET H31 81 3.284 0.469 2.235 - 2TET H32 82 3.348 0.471 2.604 - 2TET H33 83 3.402 0.293 2.365 - 2TET H34 84 3.148 0.338 2.627 - 2TET H35 85 3.285 0.229 2.606 - 2TET H36 86 3.166 0.256 2.472 - 2TET H37 87 3.344 0.810 2.280 - 2TET H38 88 3.571 0.826 2.384 - 3TET C45 89 3.549 0.418 2.420 - 3TET O5 90 3.589 0.508 2.496 - 3TET C46 91 3.634 0.368 2.306 - 3TET C47 92 3.772 0.383 2.312 - 3TET C48 93 3.850 0.354 2.203 - 3TET C49 94 3.795 0.294 2.088 - 3TET C50 95 3.887 0.270 1.976 - 3TET C51 96 3.915 0.138 1.923 - 3TET C52 97 3.987 0.131 1.803 - 3TET C53 98 4.044 0.243 1.733 - 3TET O6 99 4.129 0.214 1.626 - 3TET C54 100 4.142 0.316 1.532 - 3TET C55 101 4.031 0.369 1.796 - 3TET C56 102 3.952 0.384 1.912 - 3TET C57 103 3.882 0.011 1.984 - 3TET C58 104 3.827 -0.094 1.908 - 3TET C59 105 3.798 -0.214 1.966 - 3TET C60 106 3.809 -0.232 2.107 - 3TET C61 107 3.848 -0.125 2.186 - 3TET C62 108 3.888 -0.006 2.125 - 3TET C63 109 3.874 -0.149 2.336 - 3TET N3 110 3.796 -0.062 2.427 - 3TET C64 111 4.022 -0.124 2.369 - 3TET C65 112 3.658 0.274 2.081 - 3TET C66 113 3.576 0.313 2.186 - 3TET H39 114 3.813 0.430 2.400 - 3TET H40 115 3.957 0.373 2.207 - 3TET H41 116 4.013 0.037 1.754 - 3TET H42 117 4.047 0.357 1.496 - 3TET H43 118 4.203 0.281 1.448 - 3TET H44 119 4.190 0.404 1.573 - 3TET H45 120 4.066 0.466 1.763 - 3TET H46 121 3.942 0.483 1.953 - 3TET H47 122 3.825 -0.082 1.800 - 3TET H48 123 3.768 -0.299 1.907 - 3TET H49 124 3.784 -0.332 2.140 - 3TET H50 125 3.935 0.070 2.185 - 3TET H51 126 3.843 -0.250 2.366 - 3TET H52 127 3.851 0.013 2.468 - 3TET H53 128 4.092 -0.176 2.304 - 3TET H54 129 4.033 -0.154 2.474 - 3TET H55 130 4.038 -0.015 2.363 - 3TET H56 131 3.617 0.229 1.991 - 3TET H57 132 3.469 0.299 2.177 - 4TET C67 133 3.669 -0.086 2.481 - 4TET O7 134 3.625 -0.197 2.447 - 4TET C68 135 3.604 0.004 2.580 - 4TET C69 136 3.516 -0.039 2.683 - 4TET C70 137 3.476 0.048 2.784 - 4TET C71 138 3.522 0.179 2.788 - 4TET C72 139 3.466 0.265 2.896 - 4TET C73 140 3.543 0.351 2.977 - 4TET C74 141 3.478 0.432 3.074 - 4TET C75 142 3.337 0.433 3.084 - 4TET O8 143 3.285 0.523 3.170 - 4TET C76 144 3.149 0.566 3.157 - 4TET C77 145 3.261 0.346 3.003 - 4TET C78 146 3.325 0.257 2.917 - 4TET C79 147 3.692 0.371 2.968 - 4TET C80 148 3.746 0.502 2.958 - 4TET C81 149 3.883 0.519 2.946 - 4TET C82 150 3.969 0.405 2.946 - 4TET C83 151 3.915 0.271 2.958 - 4TET C84 152 3.779 0.259 2.977 - 4TET C85 153 4.008 0.153 2.955 - 4TET N4 154 3.980 0.096 2.824 - 4TET C86 155 3.994 0.050 3.070 - 4TET C87 156 3.607 0.226 2.688 - 4TET C88 157 3.645 0.140 2.583 - 4TET H58 158 3.481 -0.141 2.700 - 4TET H59 159 3.411 0.017 2.865 - 4TET H60 160 3.532 0.498 3.141 - 4TET H61 161 3.147 0.668 3.198 - 4TET H62 162 3.092 0.489 3.210 - 4TET H63 163 3.114 0.573 3.053 - 4TET H64 164 3.153 0.338 3.018 - 4TET H65 165 3.262 0.204 2.847 - 4TET H66 166 3.680 0.588 2.953 - 4TET H67 167 3.928 0.617 2.934 - 4TET H68 168 4.073 0.427 2.927 - 4TET H69 169 3.734 0.161 2.975 - 4TET H70 170 4.109 0.193 2.951 - 4TET H71 171 3.886 0.055 2.818 - 4TET H72 172 3.898 -0.002 3.059 - 4TET H73 173 3.991 0.089 3.172 - 4TET H74 174 4.073 -0.024 3.064 - 4TET H75 175 3.649 0.326 2.703 - 4TET H76 176 3.715 0.181 2.511 - 5CAP C89 177 3.487 1.067 2.042 - 5CAP O9 178 3.580 1.103 2.148 - 5CAP H77 179 3.430 0.979 2.073 - 5CAP H78 180 3.552 1.034 1.960 - 5CAP H79 181 3.422 1.152 2.027 - 6CAP C90 182 4.133 0.327 2.456 - 6CAP C91 183 4.196 0.287 2.590 - 6CAP C92 184 4.284 0.405 2.637 - 6CAP C93 185 4.289 0.159 2.573 - 6CAP O10 186 4.107 0.264 2.700 - 6CAP C94 187 4.030 0.146 2.706 - 6CAP O11 188 3.980 0.085 2.611 - 6CAP H80 189 4.074 0.418 2.470 - 6CAP H81 190 4.062 0.253 2.415 - 6CAP H82 191 4.210 0.341 2.380 - 6CAP H83 192 4.350 0.438 2.556 - 6CAP H84 193 4.341 0.379 2.726 - 6CAP H85 194 4.229 0.495 2.667 - 6CAP H86 195 4.231 0.068 2.551 - 6CAP H87 196 4.352 0.180 2.487 - 6CAP H88 197 4.352 0.143 2.661 - 4.33407 4.33407 4.33407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 59800.0 - 197 - 1TET C1 1 3.650 1.067 2.042 - 1TET O1 2 3.528 1.068 2.015 - 1TET C2 3 3.701 1.130 2.167 - 1TET C3 4 3.608 1.152 2.273 - 1TET C4 5 3.648 1.208 2.401 - 1TET C5 6 3.782 1.248 2.414 - 1TET C6 7 3.827 1.316 2.535 - 1TET C7 8 3.939 1.274 2.605 - 1TET C8 9 3.976 1.344 2.720 - 1TET C9 10 3.906 1.456 2.767 - 1TET O2 11 3.941 1.521 2.882 - 1TET C10 12 4.019 1.449 2.983 - 1TET C11 13 3.797 1.501 2.690 - 1TET C12 14 3.759 1.429 2.576 - 1TET C13 15 4.024 1.158 2.572 - 1TET C14 16 4.160 1.166 2.552 - 1TET C15 17 4.243 1.056 2.529 - 1TET C16 18 4.176 0.930 2.508 - 1TET C17 19 4.035 0.914 2.520 - 1TET C18 20 3.963 1.029 2.551 - 1TET C19 21 3.971 0.776 2.517 - 1TET N1 22 3.838 0.775 2.463 - 1TET C20 23 3.960 0.725 2.656 - 1TET C21 24 3.871 1.229 2.309 - 1TET C22 25 3.831 1.172 2.189 - 1TET H1 26 3.501 1.139 2.262 - 1TET H2 27 3.581 1.224 2.485 - 1TET H3 28 4.059 1.306 2.779 - 1TET H4 29 4.041 1.519 3.065 - 1TET H5 30 4.113 1.418 2.939 - 1TET H6 31 3.959 1.365 3.018 - 1TET H7 32 3.745 1.587 2.733 - 1TET H8 33 3.674 1.460 2.516 - 1TET H9 34 4.205 1.264 2.566 - 1TET H10 35 4.350 1.059 2.530 - 1TET H11 36 4.239 0.844 2.489 - 1TET H12 37 3.856 1.011 2.558 - 1TET H13 38 4.031 0.716 2.447 - 1TET H14 39 3.764 0.810 2.526 - 1TET H15 40 4.060 0.701 2.692 - 1TET H16 41 3.898 0.634 2.662 - 1TET H17 42 3.904 0.799 2.714 - 1TET H18 43 3.973 1.268 2.313 - 1TET H19 44 3.899 1.163 2.105 - 2TET C23 45 3.809 0.748 2.332 - 2TET O3 46 3.903 0.721 2.257 - 2TET C24 47 3.665 0.743 2.287 - 2TET C25 48 3.629 0.695 2.158 - 2TET C26 49 3.498 0.680 2.122 - 2TET C27 50 3.399 0.733 2.199 - 2TET C28 51 3.265 0.752 2.135 - 2TET C29 52 3.150 0.706 2.205 - 2TET C30 53 3.027 0.748 2.152 - 2TET C31 54 3.013 0.803 2.025 - 2TET O4 55 2.891 0.837 1.973 - 2TET C32 56 2.772 0.792 2.036 - 2TET C33 57 3.125 0.837 1.955 - 2TET C34 58 3.251 0.818 2.010 - 2TET C35 59 3.154 0.647 2.338 - 2TET C36 60 3.079 0.703 2.445 - 2TET C37 61 3.087 0.650 2.577 - 2TET C38 62 3.169 0.540 2.605 - 2TET C39 63 3.243 0.485 2.495 - 2TET C40 64 3.233 0.536 2.366 - 2TET C41 65 3.322 0.362 2.519 - 2TET N2 66 3.436 0.346 2.432 - 2TET C42 67 3.229 0.247 2.492 - 2TET C43 68 3.425 0.785 2.326 - 2TET C44 69 3.562 0.787 2.370 - 2TET H20 70 3.711 0.669 2.093 - 2TET H21 71 3.471 0.639 2.024 - 2TET H22 72 2.935 0.737 2.208 - 2TET H23 73 2.765 0.684 2.055 - 2TET H24 74 2.687 0.824 1.976 - 2TET H25 75 2.764 0.844 2.133 - 2TET H26 76 3.112 0.889 1.862 - 2TET H27 77 3.338 0.857 1.960 - 2TET H28 78 3.012 0.786 2.426 - 2TET H29 79 3.021 0.695 2.650 - 2TET H30 80 3.176 0.504 2.707 - 2TET H31 81 3.294 0.501 2.283 - 2TET H32 82 3.351 0.366 2.625 - 2TET H33 83 3.431 0.270 2.365 - 2TET H34 84 3.143 0.255 2.560 - 2TET H35 85 3.273 0.149 2.508 - 2TET H36 86 3.188 0.251 2.391 - 2TET H37 87 3.345 0.834 2.377 - 2TET H38 88 3.582 0.827 2.470 - 3TET C45 89 3.564 0.391 2.456 - 3TET O5 90 3.584 0.474 2.548 - 3TET C46 91 3.668 0.367 2.361 - 3TET C47 92 3.799 0.409 2.390 - 3TET C48 93 3.904 0.408 2.294 - 3TET C49 94 3.876 0.349 2.167 - 3TET C50 95 3.984 0.346 2.069 - 3TET C51 96 4.024 0.232 1.997 - 3TET C52 97 4.125 0.246 1.899 - 3TET C53 98 4.198 0.366 1.883 - 3TET O6 99 4.300 0.396 1.799 - 3TET C54 100 4.342 0.300 1.703 - 3TET C55 101 4.161 0.470 1.969 - 3TET C56 102 4.052 0.467 2.056 - 3TET C57 103 3.969 0.095 2.021 - 3TET C58 104 3.920 0.011 1.918 - 3TET C59 105 3.881 -0.124 1.939 - 3TET C60 106 3.888 -0.170 2.069 - 3TET C61 107 3.935 -0.090 2.176 - 3TET C62 108 3.973 0.042 2.151 - 3TET C63 109 3.953 -0.148 2.310 - 3TET N3 110 3.855 -0.087 2.405 - 3TET C64 111 4.103 -0.136 2.353 - 3TET C65 112 3.748 0.292 2.141 - 3TET C66 113 3.645 0.306 2.233 - 3TET H39 114 3.815 0.459 2.485 - 3TET H40 115 4.007 0.436 2.312 - 3TET H41 116 4.151 0.164 1.832 - 3TET H42 117 4.395 0.353 1.624 - 3TET H43 118 4.261 0.242 1.659 - 3TET H44 119 4.414 0.228 1.743 - 3TET H45 120 4.208 0.564 1.941 - 3TET H46 121 4.030 0.560 2.108 - 3TET H47 122 3.912 0.046 1.815 - 3TET H48 123 3.849 -0.186 1.857 - 3TET H49 124 3.868 -0.274 2.091 - 3TET H50 125 4.009 0.110 2.228 - 3TET H51 126 3.929 -0.254 2.304 - 3TET H52 127 3.880 -0.000 2.452 - 3TET H53 128 4.160 -0.197 2.282 - 3TET H54 129 4.126 -0.194 2.442 - 3TET H55 130 4.134 -0.033 2.366 - 3TET H56 131 3.731 0.235 2.051 - 3TET H57 132 3.549 0.265 2.199 - 4TET C67 133 3.746 -0.148 2.457 - 4TET O7 134 3.712 -0.261 2.417 - 4TET C68 135 3.659 -0.071 2.547 - 4TET C69 136 3.569 -0.140 2.630 - 4TET C70 137 3.474 -0.080 2.705 - 4TET C71 138 3.478 0.063 2.718 - 4TET C72 139 3.383 0.134 2.807 - 4TET C73 140 3.422 0.225 2.910 - 4TET C74 141 3.325 0.280 2.993 - 4TET C75 142 3.188 0.250 2.976 - 4TET O8 143 3.110 0.320 3.065 - 4TET C76 144 2.972 0.289 3.060 - 4TET C77 145 3.146 0.163 2.872 - 4TET C78 146 3.246 0.104 2.793 - 4TET C79 147 3.565 0.252 2.938 - 4TET C80 148 3.614 0.386 2.964 - 4TET C81 149 3.751 0.415 2.989 - 4TET C82 150 3.838 0.313 2.984 - 4TET C83 151 3.800 0.183 2.950 - 4TET C84 152 3.660 0.155 2.940 - 4TET C85 153 3.905 0.075 2.932 - 4TET N4 154 3.922 0.051 2.790 - 4TET C86 155 3.865 -0.052 3.007 - 4TET C87 156 3.572 0.139 2.650 - 4TET C88 157 3.657 0.074 2.560 - 4TET H58 158 3.566 -0.249 2.619 - 4TET H59 159 3.401 -0.140 2.759 - 4TET H60 160 3.345 0.356 3.068 - 4TET H61 161 2.917 0.352 3.131 - 4TET H62 162 2.956 0.186 3.094 - 4TET H63 163 2.929 0.297 2.959 - 4TET H64 164 3.043 0.139 2.847 - 4TET H65 165 3.218 0.035 2.713 - 4TET H66 166 3.535 0.461 2.973 - 4TET H67 167 3.792 0.515 3.000 - 4TET H68 168 3.945 0.330 2.994 - 4TET H69 169 3.628 0.051 2.939 - 4TET H70 170 3.996 0.111 2.981 - 4TET H71 171 3.835 0.036 2.739 - 4TET H72 172 3.799 -0.115 2.947 - 4TET H73 173 3.815 -0.037 3.103 - 4TET H74 174 3.958 -0.104 3.032 - 4TET H75 175 3.560 0.245 2.674 - 4TET H76 176 3.722 0.135 2.498 - 5CAP C89 177 3.703 0.910 1.871 - 5CAP O9 178 3.747 1.014 1.961 - 5CAP H77 179 3.759 0.910 1.778 - 5CAP H78 180 3.598 0.914 1.841 - 5CAP H79 181 3.723 0.817 1.927 - 6CAP C90 182 4.104 0.385 2.606 - 6CAP C91 183 4.191 0.279 2.677 - 6CAP C92 184 4.290 0.358 2.765 - 6CAP C93 185 4.278 0.203 2.574 - 6CAP O10 186 4.113 0.192 2.762 - 6CAP C94 187 4.003 0.126 2.707 - 6CAP O11 188 3.971 0.127 2.587 - 6CAP H80 189 4.168 0.463 2.564 - 6CAP H81 190 4.030 0.421 2.678 - 6CAP H82 191 4.044 0.347 2.521 - 6CAP H83 192 4.245 0.402 2.855 - 6CAP H84 193 4.334 0.436 2.702 - 6CAP H85 194 4.372 0.294 2.800 - 6CAP H86 195 4.339 0.271 2.516 - 6CAP H87 196 4.344 0.132 2.623 - 6CAP H88 197 4.215 0.152 2.499 - 4.33384 4.33384 4.33384 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 61200.0 - 197 - 1TET C1 1 3.478 1.138 2.187 - 1TET O1 2 3.363 1.118 2.207 - 1TET C2 3 3.568 1.168 2.297 - 1TET C3 4 3.518 1.182 2.431 - 1TET C4 5 3.600 1.213 2.536 - 1TET C5 6 3.735 1.239 2.513 - 1TET C6 7 3.817 1.297 2.622 - 1TET C7 8 3.941 1.239 2.659 - 1TET C8 9 4.015 1.293 2.767 - 1TET C9 10 3.962 1.398 2.845 - 1TET O2 11 4.029 1.443 2.959 - 1TET C10 12 3.960 1.535 3.043 - 1TET C11 13 3.844 1.462 2.795 - 1TET C12 14 3.768 1.406 2.691 - 1TET C13 15 3.997 1.116 2.599 - 1TET C14 16 4.135 1.111 2.557 - 1TET C15 17 4.191 0.991 2.498 - 1TET C16 18 4.109 0.877 2.489 - 1TET C17 19 3.980 0.880 2.539 - 1TET C18 20 3.922 0.996 2.595 - 1TET C19 21 3.896 0.748 2.542 - 1TET N1 22 3.773 0.762 2.462 - 1TET C20 23 3.853 0.713 2.685 - 1TET C21 24 3.785 1.232 2.378 - 1TET C22 25 3.701 1.188 2.272 - 1TET H1 26 3.411 1.176 2.447 - 1TET H2 27 3.564 1.226 2.638 - 1TET H3 28 4.109 1.252 2.804 - 1TET H4 29 3.857 1.501 3.061 - 1TET H5 30 3.960 1.633 2.993 - 1TET H6 31 4.014 1.553 3.135 - 1TET H7 32 3.804 1.549 2.846 - 1TET H8 33 3.674 1.456 2.663 - 1TET H9 34 4.201 1.194 2.575 - 1TET H10 35 4.292 0.985 2.458 - 1TET H11 36 4.140 0.785 2.439 - 1TET H12 37 3.818 0.997 2.627 - 1TET H13 38 3.966 0.678 2.495 - 1TET H14 39 3.685 0.729 2.502 - 1TET H15 40 3.934 0.723 2.759 - 1TET H16 41 3.813 0.612 2.692 - 1TET H17 42 3.769 0.774 2.719 - 1TET H18 43 3.881 1.271 2.350 - 1TET H19 44 3.742 1.182 2.171 - 2TET C23 45 3.774 0.757 2.323 - 2TET O3 46 3.883 0.746 2.271 - 2TET C24 47 3.647 0.743 2.249 - 2TET C25 48 3.643 0.679 2.121 - 2TET C26 49 3.526 0.675 2.044 - 2TET C27 50 3.407 0.735 2.093 - 2TET C28 51 3.284 0.711 2.016 - 2TET C29 52 3.161 0.672 2.072 - 2TET C30 53 3.044 0.674 1.983 - 2TET C31 54 3.054 0.706 1.844 - 2TET O4 55 2.955 0.698 1.749 - 2TET C32 56 2.826 0.658 1.783 - 2TET C33 57 3.180 0.731 1.792 - 2TET C34 58 3.290 0.736 1.878 - 2TET C35 59 3.149 0.648 2.216 - 2TET C36 60 3.037 0.701 2.279 - 2TET C37 61 3.014 0.683 2.413 - 2TET C38 62 3.106 0.608 2.493 - 2TET C39 63 3.209 0.539 2.434 - 2TET C40 64 3.233 0.565 2.292 - 2TET C41 65 3.301 0.453 2.514 - 2TET N2 66 3.413 0.401 2.444 - 2TET C42 67 3.227 0.328 2.565 - 2TET C43 68 3.415 0.796 2.219 - 2TET C44 69 3.533 0.798 2.296 - 2TET H20 70 3.736 0.636 2.087 - 2TET H21 71 3.535 0.626 1.947 - 2TET H22 72 2.945 0.648 2.019 - 2TET H23 73 2.839 0.558 1.826 - 2TET H24 74 2.757 0.655 1.698 - 2TET H25 75 2.787 0.727 1.858 - 2TET H26 76 3.204 0.736 1.686 - 2TET H27 77 3.383 0.761 1.828 - 2TET H28 78 2.968 0.767 2.227 - 2TET H29 79 2.924 0.716 2.461 - 2TET H30 80 3.078 0.597 2.597 - 2TET H31 81 3.317 0.516 2.243 - 2TET H32 82 3.334 0.502 2.606 - 2TET H33 83 3.401 0.316 2.388 - 2TET H34 84 3.297 0.275 2.630 - 2TET H35 85 3.190 0.260 2.488 - 2TET H36 86 3.140 0.366 2.621 - 2TET H37 87 3.322 0.841 2.252 - 2TET H38 88 3.528 0.845 2.393 - 3TET C45 89 3.539 0.452 2.452 - 3TET O5 90 3.566 0.546 2.529 - 3TET C46 91 3.635 0.404 2.355 - 3TET C47 92 3.771 0.427 2.373 - 3TET C48 93 3.863 0.405 2.261 - 3TET C49 94 3.820 0.356 2.140 - 3TET C50 95 3.911 0.354 2.027 - 3TET C51 96 3.944 0.235 1.951 - 3TET C52 97 4.029 0.241 1.841 - 3TET C53 98 4.101 0.359 1.810 - 3TET O6 99 4.192 0.377 1.705 - 3TET C54 100 4.180 0.294 1.588 - 3TET C55 101 4.076 0.469 1.898 - 3TET C56 102 3.984 0.464 2.000 - 3TET C57 103 3.892 0.107 1.994 - 3TET C58 104 3.851 0.015 1.897 - 3TET C59 105 3.817 -0.118 1.923 - 3TET C60 106 3.812 -0.159 2.056 - 3TET C61 107 3.850 -0.077 2.154 - 3TET C62 108 3.889 0.055 2.127 - 3TET C63 109 3.856 -0.131 2.292 - 3TET N3 110 3.801 -0.032 2.387 - 3TET C64 111 4.000 -0.159 2.335 - 3TET C65 112 3.688 0.310 2.131 - 3TET C66 113 3.594 0.345 2.232 - 3TET H39 114 3.812 0.480 2.456 - 3TET H40 115 3.964 0.444 2.274 - 3TET H41 116 4.041 0.150 1.782 - 3TET H42 117 4.081 0.286 1.542 - 3TET H43 118 4.215 0.192 1.604 - 3TET H44 119 4.241 0.324 1.501 - 3TET H45 120 4.129 0.558 1.870 - 3TET H46 121 3.976 0.555 2.061 - 3TET H47 122 3.844 0.051 1.794 - 3TET H48 123 3.779 -0.181 1.842 - 3TET H49 124 3.772 -0.259 2.073 - 3TET H50 125 3.924 0.118 2.207 - 3TET H51 126 3.802 -0.225 2.293 - 3TET H52 127 3.869 0.030 2.434 - 3TET H53 128 4.073 -0.081 2.314 - 3TET H54 129 4.032 -0.248 2.280 - 3TET H55 130 4.008 -0.184 2.442 - 3TET H56 131 3.656 0.279 2.032 - 3TET H57 132 3.489 0.326 2.212 - 4TET C67 133 3.674 -0.039 2.440 - 4TET O7 134 3.594 -0.128 2.400 - 4TET C68 135 3.642 0.043 2.556 - 4TET C69 136 3.545 -0.013 2.645 - 4TET C70 137 3.500 0.064 2.757 - 4TET C71 138 3.549 0.193 2.775 - 4TET C72 139 3.501 0.271 2.888 - 4TET C73 140 3.585 0.352 2.968 - 4TET C74 141 3.531 0.431 3.072 - 4TET C75 142 3.392 0.433 3.097 - 4TET O8 143 3.342 0.517 3.198 - 4TET C76 144 3.214 0.495 3.255 - 4TET C77 145 3.312 0.349 3.021 - 4TET C78 146 3.361 0.269 2.916 - 4TET C79 147 3.728 0.354 2.960 - 4TET C80 148 3.797 0.478 2.982 - 4TET C81 149 3.937 0.487 2.989 - 4TET C82 150 4.009 0.375 2.973 - 4TET C83 151 3.950 0.245 2.965 - 4TET C84 152 3.806 0.237 2.955 - 4TET C85 153 4.027 0.122 2.950 - 4TET N4 154 3.987 0.069 2.819 - 4TET C86 155 4.007 0.018 3.062 - 4TET C87 156 3.648 0.249 2.681 - 4TET C88 157 3.699 0.166 2.582 - 4TET H58 158 3.507 -0.114 2.632 - 4TET H59 159 3.430 0.018 2.826 - 4TET H60 160 3.595 0.489 3.138 - 4TET H61 161 3.141 0.500 3.174 - 4TET H62 162 3.191 0.574 3.328 - 4TET H63 163 3.203 0.399 3.304 - 4TET H64 164 3.206 0.342 3.046 - 4TET H65 165 3.299 0.203 2.856 - 4TET H66 166 3.739 0.570 2.995 - 4TET H67 167 3.985 0.582 3.011 - 4TET H68 168 4.117 0.385 2.977 - 4TET H69 169 3.752 0.143 2.953 - 4TET H70 170 4.132 0.154 2.949 - 4TET H71 171 3.896 0.100 2.786 - 4TET H72 172 3.905 -0.020 3.073 - 4TET H73 173 4.036 0.064 3.157 - 4TET H74 174 4.078 -0.061 3.039 - 4TET H75 175 3.678 0.353 2.689 - 4TET H76 176 3.771 0.200 2.508 - 5CAP C89 177 3.437 1.066 1.967 - 5CAP O9 178 3.532 1.109 2.064 - 5CAP H77 179 3.386 0.972 1.990 - 5CAP H78 180 3.484 1.046 1.871 - 5CAP H79 181 3.364 1.147 1.951 - 6CAP C90 182 4.266 -0.195 2.640 - 6CAP C91 183 4.300 -0.054 2.673 - 6CAP C92 184 4.331 0.038 2.548 - 6CAP C93 185 4.427 -0.062 2.761 - 6CAP O10 186 4.201 0.005 2.764 - 6CAP C94 187 4.073 0.022 2.726 - 6CAP O11 188 4.020 0.001 2.620 - 6CAP H80 189 4.210 -0.234 2.726 - 6CAP H81 190 4.350 -0.261 2.614 - 6CAP H82 191 4.196 -0.189 2.557 - 6CAP H83 192 4.337 0.143 2.580 - 6CAP H84 193 4.262 0.031 2.464 - 6CAP H85 194 4.432 0.017 2.513 - 6CAP H86 195 4.467 0.030 2.803 - 6CAP H87 196 4.414 -0.133 2.843 - 6CAP H88 197 4.505 -0.103 2.695 - 4.32879 4.32879 4.32879 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 61800.0 - 197 - 1TET C1 1 3.653 1.044 1.978 - 1TET O1 2 3.555 1.010 1.909 - 1TET C2 3 3.621 1.119 2.103 - 1TET C3 4 3.488 1.149 2.147 - 1TET C4 5 3.462 1.221 2.265 - 1TET C5 6 3.573 1.263 2.342 - 1TET C6 7 3.554 1.343 2.466 - 1TET C7 8 3.635 1.335 2.584 - 1TET C8 9 3.610 1.423 2.696 - 1TET C9 10 3.516 1.529 2.679 - 1TET O2 11 3.512 1.622 2.783 - 1TET C10 12 3.438 1.739 2.767 - 1TET C11 13 3.440 1.538 2.565 - 1TET C12 14 3.457 1.446 2.458 - 1TET C13 15 3.739 1.234 2.605 - 1TET C14 16 3.859 1.274 2.645 - 1TET C15 17 3.960 1.175 2.667 - 1TET C16 18 3.933 1.038 2.647 - 1TET C17 19 3.804 1.000 2.600 - 1TET C18 20 3.709 1.095 2.584 - 1TET C19 21 3.768 0.856 2.578 - 1TET N1 22 3.670 0.835 2.471 - 1TET C20 23 3.715 0.785 2.702 - 1TET C21 24 3.701 1.225 2.306 - 1TET C22 25 3.724 1.152 2.191 - 1TET H1 26 3.402 1.108 2.095 - 1TET H2 27 3.359 1.236 2.292 - 1TET H3 28 3.671 1.412 2.785 - 1TET H4 29 3.331 1.716 2.755 - 1TET H5 30 3.476 1.784 2.675 - 1TET H6 31 3.455 1.805 2.852 - 1TET H7 32 3.358 1.608 2.554 - 1TET H8 33 3.392 1.459 2.373 - 1TET H9 34 3.883 1.380 2.653 - 1TET H10 35 4.058 1.211 2.696 - 1TET H11 36 4.010 0.963 2.665 - 1TET H12 37 3.610 1.076 2.544 - 1TET H13 38 3.859 0.804 2.550 - 1TET H14 39 3.573 0.825 2.502 - 1TET H15 40 3.640 0.846 2.751 - 1TET H16 41 3.793 0.768 2.778 - 1TET H17 42 3.678 0.684 2.681 - 1TET H18 43 3.792 1.256 2.356 - 1TET H19 44 3.827 1.128 2.163 - 2TET C23 45 3.699 0.819 2.338 - 2TET O3 46 3.816 0.838 2.310 - 2TET C24 47 3.593 0.792 2.247 - 2TET C25 48 3.621 0.736 2.128 - 2TET C26 49 3.514 0.695 2.040 - 2TET C27 50 3.382 0.715 2.076 - 2TET C28 51 3.271 0.675 1.986 - 2TET C29 52 3.153 0.613 2.030 - 2TET C30 53 3.053 0.580 1.931 - 2TET C31 54 3.070 0.600 1.796 - 2TET O4 55 2.964 0.571 1.711 - 2TET C32 56 2.968 0.614 1.575 - 2TET C33 57 3.188 0.653 1.752 - 2TET C34 58 3.285 0.694 1.849 - 2TET C35 59 3.117 0.580 2.170 - 2TET C36 60 2.999 0.633 2.218 - 2TET C37 61 2.960 0.612 2.351 - 2TET C38 62 3.040 0.531 2.428 - 2TET C39 63 3.158 0.475 2.382 - 2TET C40 64 3.197 0.496 2.248 - 2TET C41 65 3.249 0.391 2.470 - 2TET N2 66 3.388 0.391 2.423 - 2TET C42 67 3.191 0.245 2.472 - 2TET C43 68 3.352 0.773 2.203 - 2TET C44 69 3.455 0.809 2.290 - 2TET H20 70 3.725 0.725 2.096 - 2TET H21 71 3.537 0.666 1.938 - 2TET H22 72 2.958 0.547 1.974 - 2TET H23 73 3.019 0.709 1.560 - 2TET H24 74 2.864 0.622 1.545 - 2TET H25 75 3.021 0.537 1.518 - 2TET H26 76 3.207 0.665 1.645 - 2TET H27 77 3.375 0.734 1.801 - 2TET H28 78 2.936 0.697 2.157 - 2TET H29 79 2.872 0.662 2.390 - 2TET H30 80 3.010 0.517 2.531 - 2TET H31 81 3.286 0.460 2.197 - 2TET H32 82 3.250 0.425 2.574 - 2TET H33 83 3.426 0.302 2.390 - 2TET H34 84 3.095 0.249 2.522 - 2TET H35 85 3.252 0.175 2.530 - 2TET H36 86 3.183 0.218 2.366 - 2TET H37 87 3.250 0.798 2.227 - 2TET H38 88 3.431 0.840 2.392 - 3TET C45 89 3.481 0.485 2.451 - 3TET O5 90 3.461 0.576 2.528 - 3TET C46 91 3.611 0.468 2.389 - 3TET C47 92 3.732 0.493 2.457 - 3TET C48 93 3.857 0.485 2.395 - 3TET C49 94 3.865 0.459 2.261 - 3TET C50 95 3.991 0.460 2.187 - 3TET C51 96 4.030 0.362 2.097 - 3TET C52 97 4.148 0.384 2.019 - 3TET C53 98 4.228 0.500 2.035 - 3TET O6 99 4.330 0.527 1.944 - 3TET C54 100 4.461 0.554 1.998 - 3TET C55 101 4.192 0.592 2.126 - 3TET C56 102 4.073 0.576 2.195 - 3TET C57 103 3.955 0.232 2.079 - 3TET C58 104 3.928 0.180 1.950 - 3TET C59 105 3.851 0.063 1.941 - 3TET C60 106 3.812 -0.012 2.049 - 3TET C61 107 3.838 0.030 2.181 - 3TET C62 108 3.911 0.152 2.185 - 3TET C63 109 3.787 -0.055 2.296 - 3TET N3 110 3.805 0.019 2.420 - 3TET C64 111 3.871 -0.187 2.303 - 3TET C65 112 3.752 0.438 2.188 - 3TET C66 113 3.625 0.436 2.248 - 3TET H39 114 3.724 0.523 2.560 - 3TET H40 115 3.946 0.506 2.453 - 3TET H41 116 4.173 0.310 1.945 - 3TET H42 117 4.459 0.639 2.067 - 3TET H43 118 4.535 0.573 1.920 - 3TET H44 119 4.486 0.463 2.054 - 3TET H45 120 4.234 0.691 2.143 - 3TET H46 121 4.028 0.650 2.260 - 3TET H47 122 3.958 0.224 1.855 - 3TET H48 123 3.828 0.035 1.838 - 3TET H49 124 3.767 -0.108 2.036 - 3TET H50 125 3.938 0.180 2.287 - 3TET H51 126 3.682 -0.085 2.291 - 3TET H52 127 3.872 -0.018 2.487 - 3TET H53 128 3.977 -0.167 2.320 - 3TET H54 129 3.852 -0.235 2.207 - 3TET H55 130 3.829 -0.247 2.384 - 3TET H56 131 3.756 0.413 2.083 - 3TET H57 132 3.536 0.427 2.187 - 4TET C67 133 3.711 0.102 2.478 - 4TET O7 134 3.611 0.133 2.415 - 4TET C68 135 3.737 0.170 2.605 - 4TET C69 136 3.638 0.223 2.680 - 4TET C70 137 3.667 0.291 2.796 - 4TET C71 138 3.797 0.304 2.845 - 4TET C72 139 3.830 0.372 2.969 - 4TET C73 140 3.914 0.311 3.068 - 4TET C74 141 3.948 0.385 3.180 - 4TET C75 142 3.903 0.520 3.195 - 4TET O8 143 3.945 0.593 3.303 - 4TET C76 144 3.947 0.732 3.296 - 4TET C77 145 3.818 0.577 3.102 - 4TET C78 146 3.782 0.506 2.986 - 4TET C79 147 3.958 0.168 3.061 - 4TET C80 148 4.089 0.131 3.096 - 4TET C81 149 4.134 0.001 3.087 - 4TET C82 150 4.051 -0.100 3.040 - 4TET C83 151 3.920 -0.069 2.995 - 4TET C84 152 3.873 0.065 3.009 - 4TET C85 153 3.833 -0.169 2.931 - 4TET N4 154 3.835 -0.157 2.789 - 4TET C86 155 3.686 -0.179 2.981 - 4TET C87 156 3.900 0.248 2.766 - 4TET C88 157 3.868 0.181 2.650 - 4TET H58 158 3.533 0.208 2.656 - 4TET H59 159 3.587 0.329 2.859 - 4TET H60 160 4.006 0.343 3.261 - 4TET H61 161 3.852 0.772 3.330 - 4TET H62 162 3.968 0.762 3.193 - 4TET H63 163 4.022 0.778 3.361 - 4TET H64 164 3.781 0.679 3.107 - 4TET H65 165 3.724 0.563 2.914 - 4TET H66 166 4.145 0.215 3.133 - 4TET H67 167 4.235 -0.028 3.117 - 4TET H68 168 4.093 -0.200 3.034 - 4TET H69 169 3.767 0.085 2.995 - 4TET H70 170 3.877 -0.264 2.960 - 4TET H71 171 3.766 -0.092 2.754 - 4TET H72 172 3.634 -0.266 2.940 - 4TET H73 173 3.628 -0.092 2.946 - 4TET H74 174 3.676 -0.177 3.089 - 4TET H75 175 4.004 0.250 2.797 - 4TET H76 176 3.955 0.142 2.597 - 5CAP C89 177 3.810 0.932 1.840 - 5CAP O9 178 3.779 1.009 1.954 - 5CAP H77 179 3.748 0.961 1.754 - 5CAP H78 180 3.775 0.830 1.858 - 5CAP H79 181 3.915 0.942 1.815 - 6CAP C90 182 4.112 -0.398 2.570 - 6CAP C91 183 4.146 -0.336 2.703 - 6CAP C92 184 4.250 -0.230 2.671 - 6CAP C93 185 4.205 -0.452 2.787 - 6CAP O10 186 4.031 -0.292 2.767 - 6CAP C94 187 3.942 -0.195 2.713 - 6CAP O11 188 3.958 -0.142 2.608 - 6CAP H80 189 4.029 -0.468 2.580 - 6CAP H81 190 4.204 -0.445 2.537 - 6CAP H82 191 4.082 -0.327 2.492 - 6CAP H83 192 4.240 -0.146 2.741 - 6CAP H84 193 4.238 -0.191 2.569 - 6CAP H85 194 4.352 -0.270 2.681 - 6CAP H86 195 4.239 -0.414 2.883 - 6CAP H87 196 4.122 -0.519 2.811 - 6CAP H88 197 4.285 -0.504 2.734 - 4.32921 4.32921 4.32921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62000.0 - 197 - 1TET C1 1 3.528 1.128 2.026 - 1TET O1 2 3.410 1.126 1.978 - 1TET C2 3 3.550 1.196 2.156 - 1TET C3 4 3.445 1.223 2.244 - 1TET C4 5 3.468 1.289 2.364 - 1TET C5 6 3.594 1.340 2.397 - 1TET C6 7 3.607 1.425 2.521 - 1TET C7 8 3.717 1.402 2.606 - 1TET C8 9 3.725 1.492 2.715 - 1TET C9 10 3.637 1.590 2.745 - 1TET O2 11 3.660 1.664 2.856 - 1TET C10 12 3.549 1.733 2.917 - 1TET C11 13 3.530 1.606 2.656 - 1TET C12 14 3.509 1.525 2.542 - 1TET C13 15 3.820 1.294 2.593 - 1TET C14 16 3.957 1.328 2.608 - 1TET C15 17 4.060 1.233 2.610 - 1TET C16 18 4.031 1.097 2.602 - 1TET C17 19 3.894 1.060 2.600 - 1TET C18 20 3.791 1.162 2.593 - 1TET C19 21 3.859 0.910 2.599 - 1TET N1 22 3.744 0.883 2.514 - 1TET C20 23 3.824 0.877 2.744 - 1TET C21 24 3.699 1.312 2.312 - 1TET C22 25 3.684 1.238 2.192 - 1TET H1 26 3.351 1.175 2.218 - 1TET H2 27 3.381 1.303 2.428 - 1TET H3 28 3.810 1.481 2.782 - 1TET H4 29 3.568 1.726 3.024 - 1TET H5 30 3.455 1.680 2.898 - 1TET H6 31 3.549 1.839 2.885 - 1TET H7 32 3.453 1.681 2.668 - 1TET H8 33 3.419 1.546 2.486 - 1TET H9 34 3.983 1.434 2.622 - 1TET H10 35 4.162 1.271 2.614 - 1TET H11 36 4.118 1.032 2.612 - 1TET H12 37 3.690 1.129 2.614 - 1TET H13 38 3.949 0.853 2.575 - 1TET H14 39 3.651 0.909 2.544 - 1TET H15 40 3.723 0.903 2.775 - 1TET H16 41 3.896 0.931 2.806 - 1TET H17 42 3.840 0.771 2.769 - 1TET H18 43 3.797 1.352 2.340 - 1TET H19 44 3.769 1.223 2.124 - 2TET C23 45 3.746 0.815 2.391 - 2TET O3 46 3.857 0.766 2.361 - 2TET C24 47 3.622 0.791 2.317 - 2TET C25 48 3.628 0.701 2.214 - 2TET C26 49 3.515 0.677 2.133 - 2TET C27 50 3.397 0.740 2.152 - 2TET C28 51 3.282 0.729 2.063 - 2TET C29 52 3.151 0.686 2.107 - 2TET C30 53 3.049 0.688 2.011 - 2TET C31 54 3.065 0.722 1.878 - 2TET O4 55 2.953 0.721 1.793 - 2TET C32 56 2.966 0.712 1.653 - 2TET C33 57 3.196 0.764 1.844 - 2TET C34 58 3.301 0.765 1.933 - 2TET C35 59 3.111 0.641 2.243 - 2TET C36 60 2.995 0.675 2.317 - 2TET C37 61 2.965 0.610 2.435 - 2TET C38 62 3.040 0.510 2.485 - 2TET C39 63 3.155 0.471 2.415 - 2TET C40 64 3.186 0.535 2.296 - 2TET C41 65 3.226 0.346 2.465 - 2TET N2 66 3.353 0.331 2.395 - 2TET C42 67 3.148 0.221 2.444 - 2TET C43 68 3.388 0.823 2.265 - 2TET C44 69 3.503 0.850 2.343 - 2TET H20 70 3.725 0.667 2.179 - 2TET H21 71 3.526 0.615 2.044 - 2TET H22 72 2.948 0.661 2.039 - 2TET H23 73 2.988 0.812 1.613 - 2TET H24 74 2.871 0.670 1.618 - 2TET H25 75 3.045 0.647 1.616 - 2TET H26 76 3.201 0.799 1.741 - 2TET H27 77 3.397 0.805 1.900 - 2TET H28 78 2.932 0.752 2.275 - 2TET H29 79 2.874 0.639 2.489 - 2TET H30 80 3.001 0.472 2.579 - 2TET H31 81 3.276 0.504 2.243 - 2TET H32 82 3.239 0.353 2.574 - 2TET H33 83 3.360 0.271 2.313 - 2TET H34 84 3.169 0.188 2.342 - 2TET H35 85 3.040 0.239 2.442 - 2TET H36 86 3.174 0.147 2.520 - 2TET H37 87 3.294 0.866 2.298 - 2TET H38 88 3.480 0.917 2.427 - 3TET C45 89 3.475 0.380 2.437 - 3TET O5 90 3.471 0.455 2.536 - 3TET C46 91 3.597 0.365 2.355 - 3TET C47 92 3.725 0.410 2.402 - 3TET C48 93 3.834 0.422 2.316 - 3TET C49 94 3.839 0.366 2.185 - 3TET C50 95 3.957 0.371 2.098 - 3TET C51 96 3.996 0.263 2.007 - 3TET C52 97 4.094 0.289 1.915 - 3TET C53 98 4.170 0.411 1.924 - 3TET O6 99 4.288 0.432 1.859 - 3TET C54 100 4.389 0.333 1.867 - 3TET C55 101 4.131 0.513 2.007 - 3TET C56 102 4.026 0.492 2.097 - 3TET C57 103 3.926 0.134 2.006 - 3TET C58 104 3.888 0.072 1.888 - 3TET C59 105 3.838 -0.058 1.884 - 3TET C60 106 3.826 -0.132 2.006 - 3TET C61 107 3.858 -0.071 2.130 - 3TET C62 108 3.912 0.054 2.122 - 3TET C63 109 3.863 -0.147 2.257 - 3TET N3 110 3.872 -0.061 2.371 - 3TET C64 111 3.979 -0.243 2.264 - 3TET C65 112 3.713 0.314 2.143 - 3TET C66 113 3.601 0.319 2.224 - 3TET H39 114 3.735 0.445 2.504 - 3TET H40 115 3.923 0.464 2.362 - 3TET H41 116 4.119 0.211 1.844 - 3TET H42 117 4.481 0.374 1.826 - 3TET H43 118 4.371 0.245 1.804 - 3TET H44 119 4.410 0.302 1.971 - 3TET H45 120 4.183 0.608 2.005 - 3TET H46 121 3.993 0.576 2.158 - 3TET H47 122 3.903 0.122 1.793 - 3TET H48 123 3.816 -0.108 1.790 - 3TET H49 124 3.801 -0.238 2.004 - 3TET H50 125 3.956 0.102 2.209 - 3TET H51 126 3.777 -0.213 2.257 - 3TET H52 127 3.959 -0.057 2.423 - 3TET H53 128 4.079 -0.201 2.249 - 3TET H54 129 3.971 -0.327 2.194 - 3TET H55 130 3.982 -0.278 2.367 - 3TET H56 131 3.702 0.277 2.041 - 3TET H57 132 3.506 0.302 2.173 - 4TET C67 133 3.758 -0.006 2.421 - 4TET O7 134 3.647 -0.035 2.367 - 4TET C68 135 3.759 0.076 2.549 - 4TET C69 136 3.632 0.107 2.601 - 4TET C70 137 3.617 0.194 2.713 - 4TET C71 138 3.736 0.248 2.782 - 4TET C72 139 3.731 0.335 2.896 - 4TET C73 140 3.798 0.311 3.016 - 4TET C74 141 3.789 0.413 3.117 - 4TET C75 142 3.720 0.533 3.101 - 4TET O8 143 3.725 0.613 3.208 - 4TET C76 144 3.668 0.749 3.192 - 4TET C77 145 3.647 0.552 2.985 - 4TET C78 146 3.660 0.453 2.884 - 4TET C79 147 3.882 0.196 3.041 - 4TET C80 148 4.005 0.209 3.112 - 4TET C81 149 4.099 0.107 3.126 - 4TET C82 150 4.062 -0.028 3.086 - 4TET C83 151 3.939 -0.047 3.024 - 4TET C84 152 3.856 0.065 3.005 - 4TET C85 153 3.906 -0.185 2.964 - 4TET N4 154 3.905 -0.155 2.818 - 4TET C86 155 3.767 -0.223 3.013 - 4TET C87 156 3.860 0.212 2.726 - 4TET C88 157 3.869 0.135 2.610 - 4TET H58 158 3.541 0.075 2.552 - 4TET H59 159 3.522 0.230 2.753 - 4TET H60 160 3.850 0.403 3.206 - 4TET H61 161 3.710 0.791 3.101 - 4TET H62 162 3.696 0.813 3.276 - 4TET H63 163 3.559 0.745 3.184 - 4TET H64 164 3.587 0.642 2.972 - 4TET H65 165 3.604 0.466 2.792 - 4TET H66 166 4.034 0.308 3.146 - 4TET H67 167 4.194 0.124 3.174 - 4TET H68 168 4.130 -0.110 3.109 - 4TET H69 169 3.763 0.049 2.949 - 4TET H70 170 3.972 -0.266 2.998 - 4TET H71 171 3.845 -0.082 2.778 - 4TET H72 172 3.695 -0.142 3.000 - 4TET H73 173 3.765 -0.254 3.117 - 4TET H74 174 3.726 -0.307 2.956 - 4TET H75 175 3.949 0.243 2.780 - 4TET H76 176 3.966 0.118 2.564 - 5CAP C89 177 3.621 1.048 1.819 - 5CAP O9 178 3.636 1.077 1.965 - 5CAP H77 179 3.698 0.978 1.787 - 5CAP H78 180 3.633 1.140 1.760 - 5CAP H79 181 3.528 0.995 1.798 - 6CAP C90 182 4.209 -0.315 2.562 - 6CAP C91 183 4.212 -0.304 2.718 - 6CAP C92 184 4.296 -0.186 2.743 - 6CAP C93 185 4.279 -0.420 2.770 - 6CAP O10 186 4.083 -0.287 2.784 - 6CAP C94 187 4.005 -0.196 2.739 - 6CAP O11 188 4.002 -0.140 2.632 - 6CAP H80 189 4.128 -0.382 2.535 - 6CAP H81 190 4.307 -0.354 2.535 - 6CAP H82 191 4.193 -0.225 2.503 - 6CAP H83 192 4.287 -0.154 2.847 - 6CAP H84 193 4.264 -0.106 2.676 - 6CAP H85 194 4.402 -0.201 2.718 - 6CAP H86 195 4.294 -0.401 2.878 - 6CAP H87 196 4.209 -0.502 2.758 - 6CAP H88 197 4.373 -0.440 2.716 - 4.32864 4.32864 4.32864 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 63000.0 - 197 - 1TET C1 1 3.770 1.003 2.052 - 1TET O1 2 3.688 0.997 1.964 - 1TET C2 3 3.733 1.071 2.183 - 1TET C3 4 3.601 1.105 2.207 - 1TET C4 5 3.570 1.176 2.319 - 1TET C5 6 3.665 1.213 2.414 - 1TET C6 7 3.625 1.294 2.535 - 1TET C7 8 3.682 1.276 2.665 - 1TET C8 9 3.644 1.367 2.766 - 1TET C9 10 3.563 1.477 2.738 - 1TET O2 11 3.539 1.562 2.842 - 1TET C10 12 3.477 1.690 2.817 - 1TET C11 13 3.511 1.493 2.610 - 1TET C12 14 3.536 1.399 2.509 - 1TET C13 15 3.772 1.165 2.702 - 1TET C14 16 3.893 1.184 2.774 - 1TET C15 17 3.978 1.072 2.799 - 1TET C16 18 3.950 0.946 2.749 - 1TET C17 19 3.832 0.923 2.681 - 1TET C18 20 3.740 1.031 2.660 - 1TET C19 21 3.808 0.779 2.645 - 1TET N1 22 3.709 0.768 2.533 - 1TET C20 23 3.760 0.697 2.758 - 1TET C21 24 3.798 1.185 2.391 - 1TET C22 25 3.832 1.110 2.277 - 1TET H1 26 3.520 1.076 2.141 - 1TET H2 27 3.465 1.193 2.344 - 1TET H3 28 3.689 1.358 2.864 - 1TET H4 29 3.373 1.672 2.789 - 1TET H5 30 3.517 1.736 2.726 - 1TET H6 31 3.481 1.758 2.902 - 1TET H7 32 3.452 1.579 2.577 - 1TET H8 33 3.503 1.416 2.407 - 1TET H9 34 3.917 1.280 2.817 - 1TET H10 35 4.071 1.084 2.851 - 1TET H11 36 4.024 0.870 2.769 - 1TET H12 37 3.647 1.018 2.607 - 1TET H13 38 3.902 0.738 2.604 - 1TET H14 39 3.613 0.752 2.561 - 1TET H15 40 3.662 0.729 2.798 - 1TET H16 41 3.835 0.687 2.837 - 1TET H17 42 3.749 0.596 2.718 - 1TET H18 43 3.872 1.223 2.462 - 1TET H19 44 3.936 1.087 2.252 - 2TET C23 45 3.736 0.767 2.396 - 2TET O3 46 3.848 0.783 2.348 - 2TET C24 47 3.622 0.752 2.300 - 2TET C25 48 3.634 0.705 2.167 - 2TET C26 49 3.527 0.711 2.079 - 2TET C27 50 3.399 0.752 2.123 - 2TET C28 51 3.283 0.754 2.036 - 2TET C29 52 3.147 0.718 2.083 - 2TET C30 53 3.030 0.733 1.997 - 2TET C31 54 3.059 0.784 1.867 - 2TET O4 55 2.952 0.769 1.784 - 2TET C32 56 2.958 0.806 1.646 - 2TET C33 57 3.187 0.821 1.825 - 2TET C34 58 3.297 0.805 1.907 - 2TET C35 59 3.121 0.647 2.214 - 2TET C36 60 3.009 0.680 2.286 - 2TET C37 61 2.973 0.622 2.411 - 2TET C38 62 3.048 0.516 2.459 - 2TET C39 63 3.165 0.475 2.389 - 2TET C40 64 3.200 0.543 2.268 - 2TET C41 65 3.251 0.365 2.446 - 2TET N2 66 3.375 0.350 2.372 - 2TET C42 67 3.169 0.232 2.431 - 2TET C43 68 3.391 0.791 2.258 - 2TET C44 69 3.495 0.785 2.345 - 2TET H20 70 3.730 0.673 2.125 - 2TET H21 71 3.543 0.676 1.977 - 2TET H22 72 2.935 0.696 2.035 - 2TET H23 73 2.860 0.792 1.598 - 2TET H24 74 3.034 0.757 1.584 - 2TET H25 75 2.976 0.914 1.643 - 2TET H26 76 3.211 0.861 1.727 - 2TET H27 77 3.393 0.843 1.873 - 2TET H28 78 2.936 0.755 2.257 - 2TET H29 79 2.890 0.658 2.470 - 2TET H30 80 3.025 0.469 2.554 - 2TET H31 81 3.297 0.531 2.219 - 2TET H32 82 3.267 0.385 2.552 - 2TET H33 83 3.377 0.288 2.292 - 2TET H34 84 3.088 0.242 2.503 - 2TET H35 85 3.224 0.144 2.464 - 2TET H36 86 3.135 0.209 2.329 - 2TET H37 87 3.295 0.829 2.293 - 2TET H38 88 3.494 0.814 2.449 - 3TET C45 89 3.496 0.414 2.399 - 3TET O5 90 3.490 0.494 2.493 - 3TET C46 91 3.617 0.397 2.319 - 3TET C47 92 3.736 0.453 2.361 - 3TET C48 93 3.857 0.432 2.294 - 3TET C49 94 3.863 0.357 2.175 - 3TET C50 95 3.990 0.351 2.099 - 3TET C51 96 4.040 0.232 2.029 - 3TET C52 97 4.167 0.237 1.963 - 3TET C53 98 4.253 0.351 1.969 - 3TET O6 99 4.374 0.368 1.902 - 3TET C54 100 4.432 0.244 1.857 - 3TET C55 101 4.204 0.457 2.042 - 3TET C56 102 4.073 0.460 2.106 - 3TET C57 103 3.969 0.112 2.036 - 3TET C58 104 3.927 0.055 1.914 - 3TET C59 105 3.858 -0.071 1.912 - 3TET C60 106 3.833 -0.131 2.038 - 3TET C61 107 3.872 -0.070 2.161 - 3TET C62 108 3.944 0.044 2.160 - 3TET C63 109 3.837 -0.148 2.285 - 3TET N3 110 3.809 -0.057 2.400 - 3TET C64 111 3.954 -0.236 2.319 - 3TET C65 112 3.739 0.307 2.124 - 3TET C66 113 3.622 0.323 2.201 - 3TET H39 114 3.738 0.500 2.459 - 3TET H40 115 3.953 0.464 2.335 - 3TET H41 116 4.194 0.147 1.907 - 3TET H42 117 4.538 0.260 1.834 - 3TET H43 118 4.383 0.218 1.763 - 3TET H44 119 4.424 0.163 1.929 - 3TET H45 120 4.258 0.550 2.049 - 3TET H46 121 4.046 0.546 2.166 - 3TET H47 122 3.941 0.098 1.815 - 3TET H48 123 3.836 -0.116 1.815 - 3TET H49 124 3.785 -0.228 2.051 - 3TET H50 125 3.988 0.084 2.250 - 3TET H51 126 3.753 -0.215 2.264 - 3TET H52 127 3.874 -0.063 2.479 - 3TET H53 128 3.921 -0.322 2.377 - 3TET H54 129 4.024 -0.174 2.376 - 3TET H55 130 4.017 -0.269 2.235 - 3TET H56 131 3.731 0.262 2.025 - 3TET H57 132 3.528 0.284 2.162 - 4TET C67 133 3.685 -0.021 2.441 - 4TET O7 134 3.585 -0.076 2.400 - 4TET C68 135 3.670 0.080 2.552 - 4TET C69 136 3.549 0.087 2.622 - 4TET C70 137 3.530 0.181 2.720 - 4TET C71 138 3.628 0.275 2.757 - 4TET C72 139 3.605 0.371 2.867 - 4TET C73 140 3.689 0.396 2.976 - 4TET C74 141 3.657 0.492 3.069 - 4TET C75 142 3.539 0.562 3.066 - 4TET O8 143 3.521 0.659 3.158 - 4TET C76 144 3.405 0.738 3.170 - 4TET C77 145 3.445 0.534 2.963 - 4TET C78 146 3.483 0.441 2.865 - 4TET C79 147 3.819 0.324 3.002 - 4TET C80 148 3.926 0.399 3.038 - 4TET C81 149 4.051 0.330 3.058 - 4TET C82 150 4.060 0.192 3.031 - 4TET C83 151 3.946 0.117 2.986 - 4TET C84 152 3.826 0.189 2.973 - 4TET C85 153 3.950 -0.031 2.954 - 4TET N4 154 3.935 -0.050 2.810 - 4TET C86 155 3.851 -0.110 3.037 - 4TET C87 156 3.748 0.265 2.691 - 4TET C88 157 3.770 0.169 2.591 - 4TET H58 158 3.475 0.015 2.590 - 4TET H59 159 3.434 0.188 2.769 - 4TET H60 160 3.715 0.507 3.160 - 4TET H61 161 3.327 0.681 3.221 - 4TET H62 162 3.368 0.769 3.071 - 4TET H63 163 3.429 0.828 3.227 - 4TET H64 164 3.345 0.576 2.961 - 4TET H65 165 3.404 0.422 2.794 - 4TET H66 166 3.925 0.506 3.054 - 4TET H67 167 4.139 0.387 3.083 - 4TET H68 168 4.147 0.130 3.048 - 4TET H69 169 3.737 0.134 2.942 - 4TET H70 170 4.051 -0.066 2.979 - 4TET H71 171 3.855 -0.000 2.769 - 4TET H72 172 3.751 -0.068 3.036 - 4TET H73 173 3.890 -0.118 3.139 - 4TET H74 174 3.840 -0.213 3.000 - 4TET H75 175 3.830 0.333 2.714 - 4TET H76 176 3.864 0.177 2.538 - 5CAP C89 177 3.932 0.868 1.931 - 5CAP O9 178 3.900 0.960 2.038 - 5CAP H77 179 3.870 0.778 1.923 - 5CAP H78 180 4.038 0.838 1.931 - 5CAP H79 181 3.908 0.921 1.839 - 6CAP C90 182 4.293 0.017 2.559 - 6CAP C91 183 4.284 -0.084 2.683 - 6CAP C92 184 4.406 -0.066 2.776 - 6CAP C93 185 4.281 -0.227 2.625 - 6CAP O10 186 4.169 -0.058 2.764 - 6CAP C94 187 4.039 -0.063 2.720 - 6CAP O11 188 3.996 -0.072 2.605 - 6CAP H80 189 4.376 -0.015 2.496 - 6CAP H81 190 4.331 0.112 2.597 - 6CAP H82 191 4.205 0.023 2.496 - 6CAP H83 192 4.410 -0.141 2.855 - 6CAP H84 193 4.389 0.027 2.830 - 6CAP H85 194 4.497 -0.053 2.718 - 6CAP H86 195 4.265 -0.292 2.712 - 6CAP H87 196 4.200 -0.241 2.552 - 6CAP H88 197 4.371 -0.262 2.574 - 4.32179 4.32179 4.32179 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64600.0 - 197 - 1TET C1 1 3.637 1.053 1.991 - 1TET O1 2 3.532 0.994 1.957 - 1TET C2 3 3.632 1.131 2.119 - 1TET C3 4 3.513 1.147 2.195 - 1TET C4 5 3.503 1.231 2.301 - 1TET C5 6 3.616 1.299 2.340 - 1TET C6 7 3.617 1.379 2.466 - 1TET C7 8 3.718 1.367 2.558 - 1TET C8 9 3.715 1.455 2.666 - 1TET C9 10 3.616 1.547 2.685 - 1TET O2 11 3.608 1.635 2.789 - 1TET C10 12 3.677 1.602 2.910 - 1TET C11 13 3.512 1.551 2.600 - 1TET C12 14 3.509 1.465 2.494 - 1TET C13 15 3.829 1.270 2.549 - 1TET C14 16 3.961 1.317 2.555 - 1TET C15 17 4.058 1.219 2.543 - 1TET C16 18 4.029 1.085 2.537 - 1TET C17 19 3.904 1.034 2.540 - 1TET C18 20 3.801 1.134 2.543 - 1TET C19 21 3.875 0.883 2.536 - 1TET N1 22 3.760 0.862 2.453 - 1TET C20 23 3.848 0.826 2.672 - 1TET C21 24 3.732 1.297 2.258 - 1TET C22 25 3.744 1.205 2.159 - 1TET H1 26 3.422 1.100 2.156 - 1TET H2 27 3.415 1.253 2.360 - 1TET H3 28 3.795 1.443 2.739 - 1TET H4 29 3.637 1.506 2.943 - 1TET H5 30 3.659 1.681 2.983 - 1TET H6 31 3.785 1.597 2.893 - 1TET H7 32 3.430 1.623 2.602 - 1TET H8 33 3.429 1.476 2.421 - 1TET H9 34 3.990 1.421 2.565 - 1TET H10 35 4.162 1.247 2.527 - 1TET H11 36 4.111 1.014 2.533 - 1TET H12 37 3.696 1.112 2.535 - 1TET H13 38 3.960 0.829 2.491 - 1TET H14 39 3.674 0.832 2.498 - 1TET H15 40 3.750 0.855 2.709 - 1TET H16 41 3.925 0.859 2.742 - 1TET H17 42 3.856 0.717 2.675 - 1TET H18 43 3.817 1.356 2.291 - 1TET H19 44 3.840 1.181 2.113 - 2TET C23 45 3.765 0.822 2.323 - 2TET O3 46 3.868 0.829 2.259 - 2TET C24 47 3.639 0.780 2.260 - 2TET C25 48 3.629 0.709 2.138 - 2TET C26 49 3.512 0.680 2.076 - 2TET C27 50 3.383 0.723 2.127 - 2TET C28 51 3.259 0.705 2.040 - 2TET C29 52 3.134 0.656 2.096 - 2TET C30 53 3.019 0.652 2.018 - 2TET C31 54 3.020 0.679 1.885 - 2TET O4 55 2.897 0.657 1.827 - 2TET C32 56 2.893 0.639 1.690 - 2TET C33 57 3.142 0.723 1.825 - 2TET C34 58 3.265 0.730 1.899 - 2TET C35 59 3.123 0.621 2.234 - 2TET C36 60 3.024 0.669 2.315 - 2TET C37 61 3.011 0.628 2.448 - 2TET C38 62 3.103 0.539 2.501 - 2TET C39 63 3.205 0.483 2.419 - 2TET C40 64 3.214 0.522 2.284 - 2TET C41 65 3.296 0.387 2.490 - 2TET N2 66 3.423 0.385 2.424 - 2TET C42 67 3.236 0.252 2.485 - 2TET C43 68 3.389 0.795 2.252 - 2TET C44 69 3.513 0.816 2.312 - 2TET H20 70 3.722 0.676 2.091 - 2TET H21 71 3.512 0.620 1.985 - 2TET H22 72 2.922 0.621 2.056 - 2TET H23 73 2.792 0.608 1.660 - 2TET H24 74 2.961 0.563 1.651 - 2TET H25 75 2.914 0.727 1.627 - 2TET H26 76 3.142 0.752 1.719 - 2TET H27 77 3.358 0.760 1.855 - 2TET H28 78 2.954 0.736 2.267 - 2TET H29 79 2.931 0.663 2.512 - 2TET H30 80 3.104 0.512 2.606 - 2TET H31 81 3.281 0.478 2.211 - 2TET H32 82 3.311 0.426 2.592 - 2TET H33 83 3.441 0.314 2.351 - 2TET H34 84 3.225 0.215 2.383 - 2TET H35 85 3.137 0.257 2.530 - 2TET H36 86 3.298 0.183 2.543 - 2TET H37 87 3.298 0.836 2.295 - 2TET H38 88 3.513 0.869 2.406 - 3TET C45 89 3.536 0.456 2.464 - 3TET O5 90 3.539 0.527 2.564 - 3TET C46 91 3.660 0.437 2.387 - 3TET C47 92 3.786 0.471 2.440 - 3TET C48 93 3.902 0.454 2.363 - 3TET C49 94 3.891 0.407 2.226 - 3TET C50 95 3.997 0.410 2.127 - 3TET C51 96 4.031 0.307 2.041 - 3TET C52 97 4.121 0.338 1.937 - 3TET C53 98 4.194 0.460 1.929 - 3TET O6 99 4.275 0.489 1.823 - 3TET C54 100 4.248 0.438 1.690 - 3TET C55 101 4.164 0.553 2.025 - 3TET C56 102 4.063 0.532 2.116 - 3TET C57 103 3.960 0.178 2.032 - 3TET C58 104 3.916 0.125 1.909 - 3TET C59 105 3.860 -0.002 1.909 - 3TET C60 106 3.851 -0.076 2.021 - 3TET C61 107 3.887 -0.025 2.148 - 3TET C62 108 3.944 0.104 2.151 - 3TET C63 109 3.864 -0.110 2.270 - 3TET N3 110 3.846 -0.022 2.388 - 3TET C64 111 3.973 -0.212 2.294 - 3TET C65 112 3.762 0.363 2.172 - 3TET C66 113 3.649 0.385 2.254 - 3TET H39 114 3.804 0.517 2.536 - 3TET H40 115 3.997 0.496 2.397 - 3TET H41 116 4.141 0.266 1.859 - 3TET H42 117 4.141 0.437 1.664 - 3TET H43 118 4.291 0.338 1.680 - 3TET H44 119 4.300 0.492 1.612 - 3TET H45 120 4.209 0.652 2.018 - 3TET H46 121 4.025 0.609 2.182 - 3TET H47 122 3.914 0.175 1.814 - 3TET H48 123 3.823 -0.039 1.814 - 3TET H49 124 3.804 -0.173 2.014 - 3TET H50 125 3.981 0.151 2.242 - 3TET H51 126 3.775 -0.166 2.238 - 3TET H52 127 3.924 -0.012 2.453 - 3TET H53 128 3.985 -0.276 2.206 - 3TET H54 129 3.949 -0.282 2.375 - 3TET H55 130 4.063 -0.155 2.322 - 3TET H56 131 3.747 0.329 2.071 - 3TET H57 132 3.551 0.371 2.211 - 4TET C67 133 3.724 0.023 2.433 - 4TET O7 134 3.627 -0.020 2.376 - 4TET C68 135 3.710 0.114 2.554 - 4TET C69 136 3.576 0.126 2.604 - 4TET C70 137 3.553 0.199 2.720 - 4TET C71 138 3.660 0.253 2.792 - 4TET C72 139 3.635 0.320 2.922 - 4TET C73 140 3.697 0.288 3.041 - 4TET C74 141 3.672 0.366 3.146 - 4TET C75 142 3.585 0.479 3.149 - 4TET O8 143 3.565 0.565 3.254 - 4TET C76 144 3.648 0.531 3.369 - 4TET C77 145 3.517 0.503 3.027 - 4TET C78 146 3.544 0.423 2.914 - 4TET C79 147 3.795 0.173 3.050 - 4TET C80 148 3.909 0.176 3.131 - 4TET C81 149 3.981 0.060 3.164 - 4TET C82 150 3.958 -0.055 3.092 - 4TET C83 151 3.849 -0.062 3.010 - 4TET C84 152 3.767 0.045 2.993 - 4TET C85 153 3.832 -0.186 2.931 - 4TET N4 154 3.872 -0.157 2.793 - 4TET C86 155 3.695 -0.250 2.953 - 4TET C87 156 3.792 0.240 2.736 - 4TET C88 157 3.819 0.166 2.621 - 4TET H58 158 3.498 0.074 2.550 - 4TET H59 159 3.454 0.206 2.763 - 4TET H60 160 3.725 0.339 3.237 - 4TET H61 161 3.623 0.434 3.412 - 4TET H62 162 3.632 0.608 3.445 - 4TET H63 163 3.755 0.531 3.347 - 4TET H64 164 3.445 0.584 3.017 - 4TET H65 165 3.497 0.449 2.819 - 4TET H66 166 3.938 0.273 3.172 - 4TET H67 167 4.058 0.057 3.240 - 4TET H68 168 4.030 -0.136 3.108 - 4TET H69 169 3.675 0.032 2.935 - 4TET H70 170 3.900 -0.261 2.973 - 4TET H71 171 3.802 -0.134 2.722 - 4TET H72 172 3.685 -0.348 2.905 - 4TET H73 173 3.615 -0.188 2.912 - 4TET H74 174 3.689 -0.275 3.059 - 4TET H75 175 3.875 0.288 2.787 - 4TET H76 176 3.921 0.148 2.590 - 5CAP C89 177 3.769 0.969 1.802 - 5CAP O9 178 3.761 1.044 1.926 - 5CAP H77 179 3.679 0.988 1.743 - 5CAP H78 180 3.781 0.864 1.825 - 5CAP H79 181 3.858 1.000 1.746 - 6CAP C90 182 4.240 -0.017 2.855 - 6CAP C91 183 4.235 -0.159 2.805 - 6CAP C92 184 4.325 -0.244 2.891 - 6CAP C93 185 4.289 -0.170 2.658 - 6CAP O10 186 4.102 -0.205 2.817 - 6CAP C94 187 3.998 -0.154 2.745 - 6CAP O11 188 3.997 -0.113 2.627 - 6CAP H80 189 4.340 0.027 2.865 - 6CAP H81 190 4.190 -0.009 2.952 - 6CAP H82 191 4.178 0.050 2.794 - 6CAP H83 192 4.336 -0.347 2.857 - 6CAP H84 193 4.288 -0.243 2.994 - 6CAP H85 194 4.427 -0.202 2.880 - 6CAP H86 195 4.397 -0.188 2.655 - 6CAP H87 196 4.245 -0.249 2.597 - 6CAP H88 197 4.270 -0.074 2.610 - 4.30553 4.30553 4.30553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 65400.0 - 197 - 1TET C1 1 3.640 1.069 2.077 - 1TET O1 2 3.527 1.043 2.041 - 1TET C2 3 3.661 1.145 2.199 - 1TET C3 4 3.552 1.147 2.294 - 1TET C4 5 3.574 1.209 2.419 - 1TET C5 6 3.700 1.248 2.456 - 1TET C6 7 3.727 1.301 2.586 - 1TET C7 8 3.815 1.241 2.680 - 1TET C8 9 3.834 1.288 2.810 - 1TET C9 10 3.766 1.407 2.848 - 1TET O2 11 3.788 1.449 2.979 - 1TET C10 12 3.706 1.555 3.029 - 1TET C11 13 3.677 1.468 2.757 - 1TET C12 14 3.655 1.417 2.624 - 1TET C13 15 3.890 1.120 2.644 - 1TET C14 16 4.031 1.119 2.637 - 1TET C15 17 4.100 1.004 2.611 - 1TET C16 18 4.032 0.883 2.588 - 1TET C17 19 3.887 0.883 2.580 - 1TET C18 20 3.823 1.005 2.609 - 1TET C19 21 3.816 0.761 2.549 - 1TET N1 22 3.696 0.786 2.462 - 1TET C20 23 3.757 0.710 2.679 - 1TET C21 24 3.807 1.240 2.364 - 1TET C22 25 3.788 1.195 2.238 - 1TET H1 26 3.458 1.098 2.274 - 1TET H2 27 3.495 1.215 2.493 - 1TET H3 28 3.904 1.237 2.876 - 1TET H4 29 3.600 1.528 3.024 - 1TET H5 30 3.714 1.652 2.979 - 1TET H6 31 3.733 1.572 3.134 - 1TET H7 32 3.621 1.555 2.790 - 1TET H8 33 3.589 1.472 2.557 - 1TET H9 34 4.097 1.207 2.645 - 1TET H10 35 4.208 0.997 2.612 - 1TET H11 36 4.089 0.791 2.576 - 1TET H12 37 3.716 1.017 2.608 - 1TET H13 38 3.885 0.689 2.504 - 1TET H14 39 3.608 0.762 2.506 - 1TET H15 40 3.836 0.667 2.741 - 1TET H16 41 3.682 0.632 2.663 - 1TET H17 42 3.701 0.787 2.734 - 1TET H18 43 3.906 1.278 2.388 - 1TET H19 44 3.874 1.184 2.174 - 2TET C23 45 3.699 0.784 2.323 - 2TET O3 46 3.813 0.792 2.265 - 2TET C24 47 3.583 0.765 2.241 - 2TET C25 48 3.588 0.696 2.122 - 2TET C26 49 3.476 0.679 2.046 - 2TET C27 50 3.353 0.730 2.077 - 2TET C28 51 3.235 0.714 1.987 - 2TET C29 52 3.111 0.653 2.029 - 2TET C30 53 3.009 0.643 1.929 - 2TET C31 54 3.029 0.685 1.794 - 2TET O4 55 2.927 0.669 1.702 - 2TET C32 56 2.858 0.544 1.693 - 2TET C33 57 3.151 0.740 1.762 - 2TET C34 58 3.252 0.760 1.855 - 2TET C35 59 3.082 0.607 2.170 - 2TET C36 60 2.975 0.658 2.241 - 2TET C37 61 2.940 0.616 2.370 - 2TET C38 62 3.023 0.528 2.437 - 2TET C39 63 3.135 0.480 2.373 - 2TET C40 64 3.165 0.522 2.242 - 2TET C41 65 3.230 0.380 2.448 - 2TET N2 66 3.362 0.360 2.387 - 2TET C42 67 3.159 0.250 2.463 - 2TET C43 68 3.340 0.792 2.201 - 2TET C44 69 3.451 0.812 2.285 - 2TET H20 70 3.683 0.658 2.083 - 2TET H21 71 3.484 0.612 1.961 - 2TET H22 72 2.914 0.600 1.957 - 2TET H23 73 2.918 0.456 1.720 - 2TET H24 74 2.826 0.535 1.588 - 2TET H25 75 2.766 0.541 1.752 - 2TET H26 76 3.170 0.766 1.657 - 2TET H27 77 3.344 0.803 1.815 - 2TET H28 78 2.914 0.731 2.187 - 2TET H29 79 2.849 0.650 2.420 - 2TET H30 80 2.999 0.491 2.536 - 2TET H31 81 3.255 0.477 2.200 - 2TET H32 82 3.255 0.418 2.546 - 2TET H33 83 3.379 0.288 2.316 - 2TET H34 84 3.137 0.215 2.361 - 2TET H35 85 3.061 0.263 2.512 - 2TET H36 86 3.223 0.173 2.507 - 2TET H37 87 3.244 0.834 2.228 - 2TET H38 88 3.440 0.868 2.377 - 3TET C45 89 3.477 0.435 2.415 - 3TET O5 90 3.466 0.518 2.504 - 3TET C46 91 3.597 0.415 2.336 - 3TET C47 92 3.721 0.456 2.386 - 3TET C48 93 3.841 0.441 2.318 - 3TET C49 94 3.839 0.382 2.190 - 3TET C50 95 3.960 0.378 2.108 - 3TET C51 96 4.007 0.263 2.037 - 3TET C52 97 4.120 0.272 1.948 - 3TET C53 98 4.184 0.397 1.932 - 3TET O6 99 4.285 0.392 1.837 - 3TET C54 100 4.347 0.518 1.810 - 3TET C55 101 4.138 0.505 2.004 - 3TET C56 102 4.032 0.497 2.095 - 3TET C57 103 3.941 0.129 2.047 - 3TET C58 104 3.882 0.064 1.936 - 3TET C59 105 3.821 -0.065 1.951 - 3TET C60 106 3.814 -0.128 2.072 - 3TET C61 107 3.870 -0.067 2.185 - 3TET C62 108 3.932 0.057 2.172 - 3TET C63 109 3.843 -0.127 2.326 - 3TET N3 110 3.818 -0.019 2.425 - 3TET C64 111 3.968 -0.206 2.372 - 3TET C65 112 3.719 0.330 2.142 - 3TET C66 113 3.602 0.351 2.211 - 3TET H39 114 3.746 0.493 2.485 - 3TET H40 115 3.936 0.480 2.355 - 3TET H41 116 4.162 0.189 1.892 - 3TET H42 117 4.389 0.562 1.901 - 3TET H43 118 4.280 0.592 1.766 - 3TET H44 119 4.430 0.503 1.739 - 3TET H45 120 4.177 0.606 1.996 - 3TET H46 121 3.994 0.583 2.149 - 3TET H47 122 3.884 0.111 1.838 - 3TET H48 123 3.772 -0.118 1.869 - 3TET H49 124 3.768 -0.226 2.081 - 3TET H50 125 3.984 0.102 2.256 - 3TET H51 126 3.757 -0.194 2.320 - 3TET H52 127 3.898 0.023 2.472 - 3TET H53 128 4.054 -0.139 2.371 - 3TET H54 129 3.983 -0.293 2.308 - 3TET H55 130 3.958 -0.243 2.475 - 3TET H56 131 3.723 0.276 2.048 - 3TET H57 132 3.510 0.315 2.167 - 4TET C67 133 3.690 0.023 2.458 - 4TET O7 134 3.587 -0.022 2.404 - 4TET C68 135 3.682 0.132 2.552 - 4TET C69 136 3.558 0.156 2.605 - 4TET C70 137 3.545 0.253 2.710 - 4TET C71 138 3.650 0.327 2.755 - 4TET C72 139 3.634 0.413 2.872 - 4TET C73 140 3.717 0.409 2.987 - 4TET C74 141 3.689 0.507 3.080 - 4TET C75 142 3.594 0.606 3.064 - 4TET O8 143 3.576 0.699 3.166 - 4TET C76 144 3.469 0.791 3.163 - 4TET C77 145 3.510 0.609 2.957 - 4TET C78 146 3.532 0.511 2.863 - 4TET C79 147 3.835 0.311 3.008 - 4TET C80 148 3.962 0.354 3.059 - 4TET C81 149 4.074 0.267 3.073 - 4TET C82 150 4.065 0.136 3.043 - 4TET C83 151 3.940 0.091 2.998 - 4TET C84 152 3.828 0.179 2.978 - 4TET C85 153 3.934 -0.052 2.951 - 4TET N4 154 3.928 -0.062 2.803 - 4TET C86 155 3.812 -0.136 3.008 - 4TET C87 156 3.773 0.300 2.701 - 4TET C88 157 3.795 0.207 2.596 - 4TET H58 158 3.468 0.101 2.584 - 4TET H59 159 3.445 0.275 2.746 - 4TET H60 160 3.736 0.517 3.177 - 4TET H61 161 3.371 0.741 3.172 - 4TET H62 162 3.470 0.854 3.074 - 4TET H63 163 3.473 0.859 3.249 - 4TET H64 164 3.436 0.684 2.933 - 4TET H65 165 3.465 0.512 2.778 - 4TET H66 166 3.988 0.460 3.075 - 4TET H67 167 4.163 0.301 3.126 - 4TET H68 168 4.155 0.075 3.050 - 4TET H69 169 3.734 0.138 2.941 - 4TET H70 170 4.027 -0.093 2.991 - 4TET H71 171 3.848 -0.019 2.757 - 4TET H72 172 3.817 -0.144 3.117 - 4TET H73 173 3.817 -0.235 2.964 - 4TET H74 174 3.716 -0.089 2.985 - 4TET H75 175 3.855 0.360 2.738 - 4TET H76 176 3.896 0.194 2.560 - 5CAP C89 177 3.741 0.937 1.908 - 5CAP O9 178 3.756 1.034 2.013 - 5CAP H77 179 3.648 0.879 1.902 - 5CAP H78 180 3.815 0.857 1.926 - 5CAP H79 181 3.752 0.986 1.812 - 6CAP C90 182 4.345 0.007 2.668 - 6CAP C91 183 4.282 -0.130 2.709 - 6CAP C92 184 4.369 -0.206 2.817 - 6CAP C93 185 4.272 -0.214 2.584 - 6CAP O10 186 4.158 -0.107 2.787 - 6CAP C94 187 4.040 -0.079 2.728 - 6CAP O11 188 4.026 -0.032 2.617 - 6CAP H80 189 4.430 -0.008 2.601 - 6CAP H81 190 4.373 0.063 2.758 - 6CAP H82 191 4.279 0.068 2.606 - 6CAP H83 192 4.323 -0.303 2.840 - 6CAP H84 193 4.379 -0.144 2.907 - 6CAP H85 194 4.470 -0.219 2.778 - 6CAP H86 195 4.240 -0.148 2.503 - 6CAP H87 196 4.371 -0.259 2.573 - 6CAP H88 197 4.197 -0.290 2.607 - 4.31558 4.31558 4.31558 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 66000.0 - 197 - 1TET C1 1 3.261 1.086 2.270 - 1TET O1 2 3.152 1.057 2.321 - 1TET C2 3 3.369 1.137 2.361 - 1TET C3 4 3.358 1.122 2.500 - 1TET C4 5 3.451 1.185 2.585 - 1TET C5 6 3.561 1.262 2.532 - 1TET C6 7 3.652 1.343 2.614 - 1TET C7 8 3.794 1.336 2.606 - 1TET C8 9 3.867 1.431 2.684 - 1TET C9 10 3.809 1.519 2.772 - 1TET O2 11 3.896 1.602 2.842 - 1TET C10 12 3.873 1.622 2.975 - 1TET C11 13 3.669 1.528 2.777 - 1TET C12 14 3.593 1.442 2.696 - 1TET C13 15 3.864 1.230 2.529 - 1TET C14 16 3.955 1.267 2.429 - 1TET C15 17 4.032 1.175 2.358 - 1TET C16 18 4.008 1.045 2.379 - 1TET C17 19 3.915 0.996 2.469 - 1TET C18 20 3.848 1.092 2.550 - 1TET C19 21 3.877 0.848 2.474 - 1TET N1 22 3.743 0.837 2.415 - 1TET C20 23 3.871 0.803 2.622 - 1TET C21 24 3.576 1.261 2.393 - 1TET C22 25 3.482 1.203 2.309 - 1TET H1 26 3.277 1.061 2.537 - 1TET H2 27 3.436 1.187 2.693 - 1TET H3 28 3.975 1.420 2.683 - 1TET H4 29 3.769 1.644 2.999 - 1TET H5 30 3.929 1.703 3.022 - 1TET H6 31 3.901 1.536 3.037 - 1TET H7 32 3.611 1.607 2.825 - 1TET H8 33 3.484 1.445 2.698 - 1TET H9 34 3.965 1.373 2.410 - 1TET H10 35 4.095 1.211 2.278 - 1TET H11 36 4.075 0.970 2.336 - 1TET H12 37 3.770 1.060 2.619 - 1TET H13 38 3.953 0.793 2.416 - 1TET H14 39 3.659 0.843 2.471 - 1TET H15 40 3.792 0.860 2.673 - 1TET H16 41 3.966 0.828 2.669 - 1TET H17 42 3.858 0.695 2.625 - 1TET H18 43 3.657 1.321 2.352 - 1TET H19 44 3.487 1.210 2.200 - 2TET C23 45 3.724 0.805 2.279 - 2TET O3 46 3.821 0.797 2.208 - 2TET C24 47 3.592 0.785 2.218 - 2TET C25 48 3.573 0.709 2.098 - 2TET C26 49 3.448 0.683 2.044 - 2TET C27 50 3.333 0.727 2.106 - 2TET C28 51 3.199 0.692 2.050 - 2TET C29 52 3.089 0.639 2.124 - 2TET C30 53 2.969 0.614 2.060 - 2TET C31 54 2.962 0.628 1.917 - 2TET O4 55 2.841 0.604 1.864 - 2TET C32 56 2.804 0.679 1.747 - 2TET C33 57 3.072 0.673 1.843 - 2TET C34 58 3.185 0.711 1.910 - 2TET C35 59 3.094 0.604 2.264 - 2TET C36 60 2.994 0.649 2.352 - 2TET C37 61 2.993 0.602 2.482 - 2TET C38 62 3.094 0.514 2.525 - 2TET C39 63 3.199 0.472 2.442 - 2TET C40 64 3.201 0.522 2.310 - 2TET C41 65 3.300 0.373 2.487 - 2TET N2 66 3.417 0.363 2.398 - 2TET C42 67 3.237 0.238 2.496 - 2TET C43 68 3.349 0.793 2.230 - 2TET C44 69 3.474 0.825 2.284 - 2TET H20 70 3.661 0.677 2.044 - 2TET H21 71 3.435 0.616 1.960 - 2TET H22 72 2.879 0.576 2.108 - 2TET H23 73 2.696 0.660 1.735 - 2TET H24 74 2.858 0.637 1.663 - 2TET H25 75 2.817 0.787 1.761 - 2TET H26 76 3.070 0.684 1.735 - 2TET H27 77 3.253 0.765 1.845 - 2TET H28 78 2.919 0.718 2.316 - 2TET H29 79 2.913 0.638 2.546 - 2TET H30 80 3.087 0.477 2.627 - 2TET H31 81 3.285 0.497 2.248 - 2TET H32 82 3.334 0.397 2.588 - 2TET H33 83 3.442 0.274 2.356 - 2TET H34 84 3.194 0.193 2.405 - 2TET H35 85 3.152 0.240 2.565 - 2TET H36 86 3.307 0.159 2.525 - 2TET H37 87 3.259 0.825 2.282 - 2TET H38 88 3.482 0.877 2.379 - 3TET C45 89 3.523 0.449 2.406 - 3TET O5 90 3.512 0.538 2.489 - 3TET C46 91 3.644 0.422 2.332 - 3TET C47 92 3.773 0.455 2.384 - 3TET C48 93 3.886 0.424 2.310 - 3TET C49 94 3.881 0.352 2.185 - 3TET C50 95 4.000 0.318 2.102 - 3TET C51 96 4.023 0.200 2.021 - 3TET C52 97 4.139 0.181 1.944 - 3TET C53 98 4.235 0.282 1.940 - 3TET O6 99 4.350 0.259 1.871 - 3TET C54 100 4.425 0.367 1.822 - 3TET C55 101 4.210 0.404 2.012 - 3TET C56 102 4.092 0.422 2.084 - 3TET C57 103 3.933 0.083 2.016 - 3TET C58 104 3.888 0.017 1.899 - 3TET C59 105 3.796 -0.090 1.902 - 3TET C60 106 3.748 -0.136 2.021 - 3TET C61 107 3.798 -0.078 2.140 - 3TET C62 108 3.896 0.025 2.139 - 3TET C63 109 3.746 -0.121 2.274 - 3TET N3 110 3.771 -0.029 2.379 - 3TET C64 111 3.823 -0.245 2.308 - 3TET C65 112 3.753 0.311 2.139 - 3TET C66 113 3.637 0.348 2.208 - 3TET H39 114 3.773 0.508 2.478 - 3TET H40 115 3.985 0.448 2.346 - 3TET H41 116 4.147 0.090 1.886 - 3TET H42 117 4.356 0.443 1.788 - 3TET H43 118 4.492 0.333 1.741 - 3TET H44 119 4.484 0.410 1.905 - 3TET H45 120 4.285 0.482 2.013 - 3TET H46 121 4.080 0.513 2.143 - 3TET H47 122 3.934 0.056 1.809 - 3TET H48 123 3.773 -0.134 1.807 - 3TET H49 124 3.673 -0.215 2.017 - 3TET H50 125 3.938 0.071 2.228 - 3TET H51 126 3.638 -0.140 2.267 - 3TET H52 127 3.855 -0.037 2.437 - 3TET H53 128 3.929 -0.218 2.313 - 3TET H54 129 3.809 -0.327 2.238 - 3TET H55 130 3.789 -0.283 2.405 - 3TET H56 131 3.743 0.267 2.041 - 3TET H57 132 3.546 0.318 2.156 - 4TET C67 133 3.678 0.051 2.447 - 4TET O7 134 3.561 0.049 2.408 - 4TET C68 135 3.718 0.143 2.553 - 4TET C69 136 3.619 0.209 2.633 - 4TET C70 137 3.653 0.299 2.734 - 4TET C71 138 3.789 0.334 2.754 - 4TET C72 139 3.831 0.431 2.857 - 4TET C73 140 3.939 0.411 2.944 - 4TET C74 141 3.976 0.515 3.030 - 4TET C75 142 3.907 0.634 3.036 - 4TET O8 143 3.945 0.722 3.131 - 4TET C76 144 3.899 0.853 3.137 - 4TET C77 145 3.797 0.660 2.955 - 4TET C78 146 3.756 0.552 2.868 - 4TET C79 147 4.004 0.279 2.957 - 4TET C80 148 4.144 0.271 2.969 - 4TET C81 149 4.201 0.146 2.988 - 4TET C82 150 4.123 0.028 2.988 - 4TET C83 151 3.985 0.033 2.967 - 4TET C84 152 3.926 0.166 2.959 - 4TET C85 153 3.907 -0.096 2.965 - 4TET N4 154 3.855 -0.109 2.831 - 4TET C86 155 3.793 -0.095 3.075 - 4TET C87 156 3.884 0.269 2.677 - 4TET C88 157 3.847 0.178 2.574 - 4TET H58 158 3.515 0.189 2.607 - 4TET H59 159 3.576 0.343 2.796 - 4TET H60 160 4.061 0.505 3.097 - 4TET H61 161 3.938 0.903 3.227 - 4TET H62 162 3.790 0.850 3.146 - 4TET H63 163 3.928 0.906 3.046 - 4TET H64 164 3.737 0.749 2.963 - 4TET H65 165 3.664 0.566 2.813 - 4TET H66 166 4.206 0.361 2.972 - 4TET H67 167 4.308 0.140 3.004 - 4TET H68 168 4.176 -0.066 2.989 - 4TET H69 169 3.818 0.173 2.957 - 4TET H70 170 3.979 -0.176 2.990 - 4TET H71 171 3.804 -0.028 2.796 - 4TET H72 172 3.716 -0.017 3.067 - 4TET H73 173 3.831 -0.076 3.176 - 4TET H74 174 3.745 -0.192 3.069 - 4TET H75 175 3.990 0.292 2.683 - 4TET H76 176 3.926 0.130 2.516 - 5CAP C89 177 3.197 1.063 2.031 - 5CAP O9 178 3.289 1.092 2.139 - 5CAP H77 179 3.134 0.980 2.063 - 5CAP H78 180 3.252 1.039 1.939 - 5CAP H79 181 3.140 1.153 2.007 - 6CAP C90 182 4.220 -0.117 2.629 - 6CAP C91 183 4.160 -0.248 2.685 - 6CAP C92 184 4.270 -0.309 2.782 - 6CAP C93 185 4.129 -0.337 2.563 - 6CAP O10 186 4.052 -0.232 2.776 - 6CAP C94 187 3.936 -0.167 2.738 - 6CAP O11 188 3.903 -0.151 2.618 - 6CAP H80 189 4.328 -0.123 2.611 - 6CAP H81 190 4.199 -0.033 2.695 - 6CAP H82 191 4.178 -0.094 2.531 - 6CAP H83 192 4.245 -0.412 2.810 - 6CAP H84 193 4.273 -0.251 2.875 - 6CAP H85 194 4.367 -0.306 2.732 - 6CAP H86 195 4.086 -0.287 2.477 - 6CAP H87 196 4.219 -0.393 2.539 - 6CAP H88 197 4.057 -0.415 2.593 - 4.31471 4.31471 4.31471 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 67600.0 - 197 - 1TET C1 1 3.411 1.139 2.210 - 1TET O1 2 3.327 1.058 2.253 - 1TET C2 3 3.514 1.190 2.307 - 1TET C3 4 3.629 1.268 2.255 - 1TET C4 5 3.729 1.309 2.348 - 1TET C5 6 3.723 1.279 2.485 - 1TET C6 7 3.818 1.342 2.579 - 1TET C7 8 3.887 1.280 2.680 - 1TET C8 9 3.973 1.353 2.771 - 1TET C9 10 3.983 1.492 2.762 - 1TET O2 11 4.060 1.549 2.860 - 1TET C10 12 4.071 1.692 2.863 - 1TET C11 13 3.926 1.550 2.646 - 1TET C12 14 3.842 1.480 2.560 - 1TET C13 15 3.858 1.134 2.713 - 1TET C14 16 3.794 1.107 2.834 - 1TET C15 17 3.754 0.976 2.863 - 1TET C16 18 3.765 0.872 2.768 - 1TET C17 19 3.839 0.898 2.649 - 1TET C18 20 3.882 1.030 2.622 - 1TET C19 21 3.855 0.790 2.546 - 1TET N1 22 3.733 0.768 2.462 - 1TET C20 23 3.903 0.656 2.605 - 1TET C21 24 3.619 1.198 2.533 - 1TET C22 25 3.516 1.165 2.445 - 1TET H1 26 3.631 1.306 2.154 - 1TET H2 27 3.815 1.362 2.309 - 1TET H3 28 4.024 1.311 2.857 - 1TET H4 29 3.972 1.735 2.841 - 1TET H5 30 4.145 1.719 2.787 - 1TET H6 31 4.102 1.726 2.962 - 1TET H7 32 3.939 1.652 2.609 - 1TET H8 33 3.797 1.531 2.477 - 1TET H9 34 3.782 1.183 2.909 - 1TET H10 35 3.702 0.965 2.957 - 1TET H11 36 3.724 0.771 2.778 - 1TET H12 37 3.917 1.059 2.522 - 1TET H13 38 3.933 0.822 2.478 - 1TET H14 39 3.650 0.735 2.510 - 1TET H15 40 3.934 0.590 2.522 - 1TET H16 41 3.834 0.604 2.672 - 1TET H17 42 3.994 0.678 2.662 - 1TET H18 43 3.607 1.169 2.636 - 1TET H19 44 3.440 1.099 2.485 - 2TET C23 45 3.733 0.745 2.323 - 2TET O3 46 3.840 0.751 2.258 - 2TET C24 47 3.607 0.723 2.253 - 2TET C25 48 3.484 0.763 2.300 - 2TET C26 49 3.362 0.747 2.233 - 2TET C27 50 3.365 0.687 2.103 - 2TET C28 51 3.236 0.678 2.031 - 2TET C29 52 3.110 0.636 2.092 - 2TET C30 53 2.995 0.630 2.013 - 2TET C31 54 2.996 0.686 1.887 - 2TET O4 55 2.872 0.695 1.822 - 2TET C32 56 2.864 0.742 1.679 - 2TET C33 57 3.113 0.733 1.828 - 2TET C34 58 3.230 0.719 1.899 - 2TET C35 59 3.094 0.587 2.228 - 2TET C36 60 2.979 0.620 2.307 - 2TET C37 61 2.970 0.571 2.436 - 2TET C38 62 3.064 0.480 2.489 - 2TET C39 63 3.174 0.437 2.409 - 2TET C40 64 3.185 0.490 2.279 - 2TET C41 65 3.264 0.328 2.466 - 2TET N2 66 3.382 0.322 2.386 - 2TET C42 67 3.193 0.191 2.464 - 2TET C43 68 3.488 0.643 2.051 - 2TET C44 69 3.605 0.658 2.129 - 2TET H20 70 3.473 0.829 2.385 - 2TET H21 71 3.275 0.791 2.280 - 2TET H22 72 2.894 0.607 2.047 - 2TET H23 73 2.905 0.843 1.670 - 2TET H24 74 2.764 0.743 1.637 - 2TET H25 75 2.931 0.676 1.624 - 2TET H26 76 3.118 0.781 1.730 - 2TET H27 77 3.320 0.751 1.847 - 2TET H28 78 2.901 0.689 2.274 - 2TET H29 79 2.883 0.597 2.494 - 2TET H30 80 3.041 0.426 2.581 - 2TET H31 81 3.268 0.463 2.215 - 2TET H32 82 3.280 0.359 2.570 - 2TET H33 83 3.399 0.241 2.327 - 2TET H34 84 3.247 0.106 2.509 - 2TET H35 85 3.172 0.171 2.358 - 2TET H36 86 3.098 0.191 2.518 - 2TET H37 87 3.482 0.587 1.957 - 2TET H38 88 3.699 0.626 2.084 - 3TET C45 89 3.498 0.399 2.402 - 3TET O5 90 3.502 0.479 2.495 - 3TET C46 91 3.611 0.369 2.317 - 3TET C47 92 3.736 0.414 2.356 - 3TET C48 93 3.843 0.386 2.268 - 3TET C49 94 3.828 0.336 2.138 - 3TET C50 95 3.940 0.318 2.046 - 3TET C51 96 3.970 0.202 1.970 - 3TET C52 97 4.070 0.205 1.873 - 3TET C53 98 4.139 0.323 1.844 - 3TET O6 99 4.231 0.319 1.750 - 3TET C54 100 4.249 0.430 1.667 - 3TET C55 101 4.100 0.441 1.909 - 3TET C56 102 4.005 0.441 2.010 - 3TET C57 103 3.914 0.064 2.008 - 3TET C58 104 3.871 -0.019 1.902 - 3TET C59 105 3.821 -0.146 1.927 - 3TET C60 106 3.814 -0.188 2.059 - 3TET C61 107 3.847 -0.106 2.167 - 3TET C62 108 3.905 0.020 2.136 - 3TET C63 109 3.821 -0.160 2.308 - 3TET N3 110 3.812 -0.049 2.404 - 3TET C64 111 3.938 -0.251 2.349 - 3TET C65 112 3.702 0.304 2.093 - 3TET C66 113 3.596 0.321 2.179 - 3TET H39 114 3.735 0.455 2.456 - 3TET H40 115 3.938 0.424 2.305 - 3TET H41 116 4.104 0.120 1.816 - 3TET H42 117 4.312 0.506 1.716 - 3TET H43 118 4.157 0.480 1.635 - 3TET H44 119 4.300 0.396 1.577 - 3TET H45 120 4.146 0.538 1.893 - 3TET H46 121 3.971 0.533 2.056 - 3TET H47 122 3.861 0.015 1.799 - 3TET H48 123 3.788 -0.210 1.846 - 3TET H49 124 3.768 -0.285 2.077 - 3TET H50 125 3.940 0.072 2.223 - 3TET H51 126 3.728 -0.217 2.306 - 3TET H52 127 3.880 -0.045 2.480 - 3TET H53 128 3.938 -0.266 2.457 - 3TET H54 129 4.037 -0.211 2.324 - 3TET H55 130 3.936 -0.348 2.299 - 3TET H56 131 3.685 0.277 1.989 - 3TET H57 132 3.498 0.306 2.136 - 4TET C67 133 3.692 -0.005 2.451 - 4TET O7 134 3.584 -0.046 2.403 - 4TET C68 135 3.684 0.100 2.552 - 4TET C69 136 3.565 0.138 2.613 - 4TET C70 137 3.557 0.233 2.718 - 4TET C71 138 3.671 0.298 2.764 - 4TET C72 139 3.675 0.394 2.884 - 4TET C73 140 3.770 0.399 2.987 - 4TET C74 141 3.753 0.499 3.090 - 4TET C75 142 3.649 0.594 3.088 - 4TET O8 143 3.635 0.685 3.184 - 4TET C76 144 3.532 0.781 3.176 - 4TET C77 145 3.559 0.589 2.977 - 4TET C78 146 3.573 0.492 2.882 - 4TET C79 147 3.890 0.315 3.000 - 4TET C80 148 4.016 0.374 3.024 - 4TET C81 149 4.127 0.290 3.046 - 4TET C82 150 4.117 0.153 3.034 - 4TET C83 151 3.990 0.095 3.015 - 4TET C84 152 3.879 0.175 2.998 - 4TET C85 153 3.974 -0.054 2.997 - 4TET N4 154 3.934 -0.084 2.861 - 4TET C86 155 3.874 -0.122 3.095 - 4TET C87 156 3.790 0.274 2.685 - 4TET C88 157 3.798 0.174 2.587 - 4TET H58 158 3.474 0.081 2.594 - 4TET H59 159 3.464 0.254 2.771 - 4TET H60 160 3.824 0.516 3.170 - 4TET H61 161 3.538 0.845 3.087 - 4TET H62 162 3.546 0.858 3.252 - 4TET H63 163 3.433 0.737 3.183 - 4TET H64 164 3.481 0.663 2.964 - 4TET H65 165 3.506 0.479 2.799 - 4TET H66 166 4.024 0.482 3.035 - 4TET H67 167 4.219 0.334 3.081 - 4TET H68 168 4.205 0.092 3.048 - 4TET H69 169 3.781 0.130 2.984 - 4TET H70 170 4.070 -0.101 3.021 - 4TET H71 171 3.838 -0.054 2.838 - 4TET H72 172 3.856 -0.226 3.066 - 4TET H73 173 3.780 -0.069 3.079 - 4TET H74 174 3.910 -0.117 3.198 - 4TET H75 175 3.885 0.316 2.715 - 4TET H76 176 3.887 0.152 2.529 - 5CAP C89 177 3.348 1.109 1.979 - 5CAP O9 178 3.425 1.173 2.079 - 5CAP H77 179 3.386 1.008 1.968 - 5CAP H78 180 3.364 1.154 1.881 - 5CAP H79 181 3.241 1.106 2.003 - 6CAP C90 182 4.379 -0.013 2.730 - 6CAP C91 183 4.252 -0.066 2.666 - 6CAP C92 184 4.272 -0.210 2.608 - 6CAP C93 185 4.222 0.025 2.551 - 6CAP O10 186 4.155 -0.077 2.778 - 6CAP C94 187 4.023 -0.075 2.759 - 6CAP O11 188 3.961 -0.096 2.659 - 6CAP H80 189 4.369 0.096 2.726 - 6CAP H81 190 4.460 -0.054 2.671 - 6CAP H82 191 4.393 -0.050 2.833 - 6CAP H83 192 4.334 -0.264 2.680 - 6CAP H84 193 4.322 -0.203 2.511 - 6CAP H85 194 4.173 -0.255 2.597 - 6CAP H86 195 4.186 0.122 2.587 - 6CAP H87 196 4.313 0.029 2.492 - 6CAP H88 197 4.140 -0.020 2.492 - 4.32793 4.32793 4.32793 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 67800.0 - 197 - 1TET C1 1 3.350 1.096 2.275 - 1TET O1 2 3.261 1.058 2.349 - 1TET C2 3 3.469 1.156 2.333 - 1TET C3 4 3.567 1.217 2.257 - 1TET C4 5 3.679 1.277 2.316 - 1TET C5 6 3.700 1.278 2.453 - 1TET C6 7 3.820 1.341 2.508 - 1TET C7 8 3.897 1.292 2.622 - 1TET C8 9 4.000 1.372 2.669 - 1TET C9 10 4.027 1.497 2.621 - 1TET O2 11 4.127 1.571 2.679 - 1TET C10 12 4.175 1.688 2.612 - 1TET C11 13 3.950 1.545 2.508 - 1TET C12 14 3.851 1.463 2.453 - 1TET C13 15 3.868 1.163 2.676 - 1TET C14 16 3.825 1.144 2.815 - 1TET C15 17 3.801 1.018 2.862 - 1TET C16 18 3.810 0.905 2.782 - 1TET C17 19 3.845 0.921 2.642 - 1TET C18 20 3.871 1.049 2.594 - 1TET C19 21 3.862 0.801 2.548 - 1TET N1 22 3.746 0.801 2.463 - 1TET C20 23 3.880 0.660 2.612 - 1TET C21 24 3.600 1.215 2.535 - 1TET C22 25 3.488 1.154 2.476 - 1TET H1 26 3.563 1.217 2.148 - 1TET H2 27 3.745 1.328 2.245 - 1TET H3 28 4.071 1.339 2.744 - 1TET H4 29 4.108 1.772 2.634 - 1TET H5 30 4.181 1.685 2.503 - 1TET H6 31 4.276 1.719 2.642 - 1TET H7 32 3.967 1.640 2.459 - 1TET H8 33 3.794 1.501 2.369 - 1TET H9 34 3.820 1.233 2.877 - 1TET H10 35 3.784 0.997 2.967 - 1TET H11 36 3.806 0.799 2.806 - 1TET H12 37 3.889 1.055 2.487 - 1TET H13 38 3.954 0.822 2.492 - 1TET H14 39 3.657 0.813 2.509 - 1TET H15 40 3.920 0.599 2.531 - 1TET H16 41 3.781 0.628 2.646 - 1TET H17 42 3.952 0.662 2.695 - 1TET H18 43 3.612 1.223 2.642 - 1TET H19 44 3.416 1.104 2.540 - 2TET C23 45 3.743 0.766 2.326 - 2TET O3 46 3.854 0.728 2.276 - 2TET C24 47 3.614 0.751 2.256 - 2TET C25 48 3.489 0.780 2.313 - 2TET C26 49 3.368 0.747 2.252 - 2TET C27 50 3.362 0.691 2.127 - 2TET C28 51 3.235 0.677 2.050 - 2TET C29 52 3.116 0.621 2.110 - 2TET C30 53 3.006 0.598 2.026 - 2TET C31 54 3.005 0.645 1.893 - 2TET O4 55 2.886 0.640 1.826 - 2TET C32 56 2.886 0.611 1.682 - 2TET C33 57 3.127 0.692 1.833 - 2TET C34 58 3.237 0.701 1.912 - 2TET C35 59 3.099 0.578 2.253 - 2TET C36 60 3.001 0.639 2.333 - 2TET C37 61 2.977 0.594 2.463 - 2TET C38 62 3.074 0.507 2.522 - 2TET C39 63 3.177 0.450 2.440 - 2TET C40 64 3.182 0.482 2.306 - 2TET C41 65 3.277 0.359 2.507 - 2TET N2 66 3.400 0.337 2.438 - 2TET C42 67 3.211 0.224 2.530 - 2TET C43 68 3.487 0.668 2.067 - 2TET C44 69 3.607 0.692 2.132 - 2TET H20 70 3.486 0.823 2.413 - 2TET H21 71 3.279 0.781 2.304 - 2TET H22 72 2.913 0.566 2.072 - 2TET H23 73 2.902 0.702 1.624 - 2TET H24 74 2.788 0.565 1.669 - 2TET H25 75 2.967 0.543 1.653 - 2TET H26 76 3.127 0.729 1.730 - 2TET H27 77 3.324 0.734 1.856 - 2TET H28 78 2.927 0.711 2.301 - 2TET H29 79 2.896 0.626 2.527 - 2TET H30 80 3.067 0.469 2.623 - 2TET H31 81 3.252 0.430 2.241 - 2TET H32 82 3.311 0.396 2.605 - 2TET H33 83 3.415 0.250 2.387 - 2TET H34 84 3.276 0.153 2.581 - 2TET H35 85 3.171 0.176 2.440 - 2TET H36 86 3.129 0.243 2.600 - 2TET H37 87 3.487 0.628 1.965 - 2TET H38 88 3.692 0.649 2.079 - 3TET C45 89 3.508 0.425 2.431 - 3TET O5 90 3.515 0.525 2.504 - 3TET C46 91 3.612 0.403 2.329 - 3TET C47 92 3.748 0.439 2.352 - 3TET C48 93 3.850 0.422 2.255 - 3TET C49 94 3.818 0.377 2.127 - 3TET C50 95 3.919 0.362 2.023 - 3TET C51 96 3.934 0.237 1.957 - 3TET C52 97 4.017 0.244 1.846 - 3TET C53 98 4.095 0.352 1.809 - 3TET O6 99 4.165 0.322 1.694 - 3TET C54 100 4.232 0.428 1.632 - 3TET C55 101 4.085 0.468 1.883 - 3TET C56 102 3.989 0.479 1.980 - 3TET C57 103 3.863 0.113 1.982 - 3TET C58 104 3.807 0.037 1.874 - 3TET C59 105 3.741 -0.079 1.895 - 3TET C60 106 3.722 -0.129 2.025 - 3TET C61 107 3.782 -0.066 2.138 - 3TET C62 108 3.851 0.054 2.109 - 3TET C63 109 3.782 -0.135 2.271 - 3TET N3 110 3.787 -0.036 2.381 - 3TET C64 111 3.895 -0.231 2.280 - 3TET C65 112 3.680 0.344 2.101 - 3TET C66 113 3.579 0.350 2.202 - 3TET H39 114 3.772 0.471 2.453 - 3TET H40 115 3.952 0.459 2.269 - 3TET H41 116 4.024 0.151 1.790 - 3TET H42 117 4.321 0.451 1.691 - 3TET H43 118 4.166 0.515 1.627 - 3TET H44 119 4.267 0.401 1.532 - 3TET H45 120 4.137 0.560 1.860 - 3TET H46 121 3.970 0.574 2.028 - 3TET H47 122 3.820 0.076 1.773 - 3TET H48 123 3.691 -0.128 1.812 - 3TET H49 124 3.673 -0.226 2.037 - 3TET H50 125 3.886 0.105 2.198 - 3TET H51 126 3.690 -0.193 2.276 - 3TET H52 127 3.871 -0.042 2.440 - 3TET H53 128 3.879 -0.299 2.364 - 3TET H54 129 3.991 -0.179 2.290 - 3TET H55 130 3.903 -0.291 2.188 - 3TET H56 131 3.651 0.302 2.005 - 3TET H57 132 3.477 0.321 2.183 - 4TET C67 133 3.682 0.032 2.433 - 4TET O7 134 3.569 0.027 2.385 - 4TET C68 135 3.701 0.121 2.547 - 4TET C69 136 3.594 0.153 2.633 - 4TET C70 137 3.608 0.244 2.740 - 4TET C71 138 3.728 0.303 2.774 - 4TET C72 139 3.722 0.395 2.889 - 4TET C73 140 3.796 0.375 3.014 - 4TET C74 141 3.774 0.469 3.119 - 4TET C75 142 3.673 0.568 3.104 - 4TET O8 143 3.636 0.651 3.202 - 4TET C76 144 3.628 0.595 3.338 - 4TET C77 145 3.603 0.585 2.982 - 4TET C78 146 3.636 0.505 2.876 - 4TET C79 147 3.895 0.266 3.035 - 4TET C80 148 4.009 0.297 3.107 - 4TET C81 149 4.108 0.201 3.125 - 4TET C82 150 4.094 0.070 3.077 - 4TET C83 151 3.974 0.036 3.011 - 4TET C84 152 3.871 0.133 2.989 - 4TET C85 153 3.958 -0.101 2.945 - 4TET N4 154 3.931 -0.098 2.803 - 4TET C86 155 3.851 -0.177 3.022 - 4TET C87 156 3.840 0.271 2.690 - 4TET C88 157 3.831 0.179 2.581 - 4TET H58 158 3.498 0.104 2.619 - 4TET H59 159 3.516 0.246 2.798 - 4TET H60 160 3.819 0.465 3.217 - 4TET H61 161 3.729 0.599 3.381 - 4TET H62 162 3.592 0.492 3.338 - 4TET H63 163 3.567 0.658 3.403 - 4TET H64 164 3.535 0.669 2.981 - 4TET H65 165 3.594 0.517 2.777 - 4TET H66 166 4.036 0.393 3.150 - 4TET H67 167 4.191 0.230 3.188 - 4TET H68 168 4.170 -0.006 3.092 - 4TET H69 169 3.781 0.116 2.931 - 4TET H70 170 4.053 -0.153 2.961 - 4TET H71 171 3.840 -0.063 2.773 - 4TET H72 172 3.833 -0.277 2.982 - 4TET H73 173 3.760 -0.116 3.029 - 4TET H74 174 3.881 -0.183 3.127 - 4TET H75 175 3.936 0.313 2.717 - 4TET H76 176 3.917 0.149 2.523 - 5CAP C89 177 3.227 1.047 2.083 - 5CAP O9 178 3.339 1.118 2.141 - 5CAP H77 179 3.134 1.084 2.128 - 5CAP H78 180 3.235 0.938 2.085 - 5CAP H79 181 3.223 1.077 1.978 - 6CAP C90 182 4.363 -0.018 2.830 - 6CAP C91 183 4.260 -0.022 2.708 - 6CAP C92 184 4.328 -0.075 2.578 - 6CAP C93 185 4.208 0.122 2.691 - 6CAP O10 186 4.160 -0.119 2.743 - 6CAP C94 187 4.028 -0.101 2.703 - 6CAP O11 188 3.992 -0.091 2.590 - 6CAP H80 189 4.436 0.060 2.807 - 6CAP H81 190 4.416 -0.113 2.843 - 6CAP H82 191 4.311 0.002 2.925 - 6CAP H83 192 4.248 -0.083 2.503 - 6CAP H84 193 4.370 -0.175 2.594 - 6CAP H85 194 4.399 -0.002 2.540 - 6CAP H86 195 4.290 0.189 2.667 - 6CAP H87 196 4.145 0.124 2.602 - 6CAP H88 197 4.154 0.159 2.779 - 4.32853 4.32853 4.32853 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68000.0 - 197 - 1TET C1 1 3.422 1.598 2.907 - 1TET O1 2 3.446 1.666 2.810 - 1TET C2 3 3.425 1.450 2.886 - 1TET C3 4 3.467 1.391 2.764 - 1TET C4 5 3.488 1.248 2.750 - 1TET C5 6 3.459 1.162 2.854 - 1TET C6 7 3.466 1.015 2.848 - 1TET C7 8 3.577 0.948 2.778 - 1TET C8 9 3.574 0.810 2.782 - 1TET C9 10 3.473 0.739 2.854 - 1TET O2 11 3.486 0.605 2.859 - 1TET C10 12 3.410 0.517 2.951 - 1TET C11 13 3.364 0.808 2.902 - 1TET C12 14 3.360 0.945 2.906 - 1TET C13 15 3.697 1.009 2.713 - 1TET C14 16 3.772 1.111 2.787 - 1TET C15 17 3.882 1.166 2.724 - 1TET C16 18 3.912 1.132 2.592 - 1TET C17 19 3.853 1.024 2.526 - 1TET C18 20 3.739 0.964 2.588 - 1TET C19 21 3.899 0.989 2.387 - 1TET N1 22 3.787 0.958 2.298 - 1TET C20 23 3.992 0.870 2.388 - 1TET C21 24 3.423 1.217 2.977 - 1TET C22 25 3.406 1.353 2.988 - 1TET H1 26 3.488 1.452 2.677 - 1TET H2 27 3.512 1.209 2.653 - 1TET H3 28 3.663 0.754 2.752 - 1TET H4 29 3.306 0.514 2.919 - 1TET H5 30 3.411 0.555 3.054 - 1TET H6 31 3.447 0.414 2.954 - 1TET H7 32 3.280 0.756 2.947 - 1TET H8 33 3.275 0.998 2.946 - 1TET H9 34 3.751 1.146 2.888 - 1TET H10 35 3.937 1.243 2.777 - 1TET H11 36 3.997 1.182 2.544 - 1TET H12 37 3.684 0.885 2.536 - 1TET H13 38 3.951 1.076 2.346 - 1TET H14 39 3.707 0.909 2.338 - 1TET H15 40 4.080 0.890 2.450 - 1TET H16 41 4.032 0.855 2.288 - 1TET H17 42 3.947 0.775 2.423 - 1TET H18 43 3.394 1.164 3.067 - 1TET H19 44 3.377 1.401 3.081 - 2TET C23 45 3.801 0.938 2.169 - 2TET O3 46 3.900 0.974 2.110 - 2TET C24 47 3.679 0.880 2.104 - 2TET C25 48 3.684 0.763 2.031 - 2TET C26 49 3.570 0.714 1.967 - 2TET C27 50 3.446 0.777 1.974 - 2TET C28 51 3.323 0.719 1.909 - 2TET C29 52 3.200 0.699 1.975 - 2TET C30 53 3.090 0.644 1.896 - 2TET C31 54 3.103 0.595 1.770 - 2TET O4 55 2.996 0.554 1.702 - 2TET C32 56 3.009 0.415 1.658 - 2TET C33 57 3.232 0.608 1.704 - 2TET C34 58 3.338 0.677 1.770 - 2TET C35 59 3.173 0.719 2.118 - 2TET C36 60 3.073 0.798 2.177 - 2TET C37 61 3.070 0.812 2.319 - 2TET C38 62 3.167 0.752 2.399 - 2TET C39 63 3.267 0.673 2.345 - 2TET C40 64 3.266 0.657 2.206 - 2TET C41 65 3.379 0.624 2.438 - 2TET N2 66 3.478 0.545 2.367 - 2TET C42 67 3.327 0.540 2.558 - 2TET C43 68 3.436 0.892 2.053 - 2TET C44 69 3.546 0.935 2.123 - 2TET H20 70 3.779 0.710 2.023 - 2TET H21 71 3.580 0.632 1.897 - 2TET H22 72 2.988 0.641 1.933 - 2TET H23 73 3.090 0.404 1.584 - 2TET H24 74 2.915 0.385 1.609 - 2TET H25 75 3.030 0.345 1.740 - 2TET H26 76 3.238 0.570 1.602 - 2TET H27 77 3.432 0.683 1.717 - 2TET H28 78 3.008 0.863 2.118 - 2TET H29 79 3.009 0.886 2.369 - 2TET H30 80 3.159 0.775 2.503 - 2TET H31 81 3.346 0.594 2.167 - 2TET H32 82 3.426 0.712 2.483 - 2TET H33 83 3.455 0.445 2.362 - 2TET H34 84 3.417 0.507 2.609 - 2TET H35 85 3.281 0.451 2.516 - 2TET H36 86 3.254 0.594 2.618 - 2TET H37 87 3.339 0.942 2.058 - 2TET H38 88 3.535 1.024 2.185 - 3TET C45 89 3.610 0.576 2.345 - 3TET O5 90 3.659 0.678 2.385 - 3TET C46 91 3.684 0.496 2.251 - 3TET C47 92 3.824 0.488 2.259 - 3TET C48 93 3.898 0.408 2.181 - 3TET C49 94 3.836 0.331 2.074 - 3TET C50 95 3.918 0.261 1.966 - 3TET C51 96 3.883 0.128 1.922 - 3TET C52 97 3.965 0.071 1.820 - 3TET C53 98 4.084 0.131 1.778 - 3TET O6 99 4.171 0.089 1.678 - 3TET C54 100 4.148 -0.045 1.627 - 3TET C55 101 4.119 0.253 1.832 - 3TET C56 102 4.038 0.318 1.926 - 3TET C57 103 3.766 0.049 1.981 - 3TET C58 104 3.677 -0.022 1.902 - 3TET C59 105 3.578 -0.105 1.956 - 3TET C60 106 3.564 -0.114 2.094 - 3TET C61 107 3.653 -0.050 2.180 - 3TET C62 108 3.757 0.027 2.121 - 3TET C63 109 3.639 -0.068 2.333 - 3TET N3 110 3.721 0.019 2.411 - 3TET C64 111 3.681 -0.211 2.376 - 3TET C65 112 3.699 0.345 2.058 - 3TET C66 113 3.620 0.420 2.146 - 3TET H39 114 3.882 0.538 2.337 - 3TET H40 115 4.005 0.414 2.189 - 3TET H41 116 3.928 -0.021 1.775 - 3TET H42 117 4.231 -0.076 1.564 - 3TET H43 118 4.053 -0.035 1.574 - 3TET H44 119 4.137 -0.120 1.707 - 3TET H45 120 4.209 0.299 1.795 - 3TET H46 121 4.073 0.412 1.967 - 3TET H47 122 3.687 -0.018 1.794 - 3TET H48 123 3.508 -0.152 1.888 - 3TET H49 124 3.493 -0.184 2.137 - 3TET H50 125 3.838 0.067 2.182 - 3TET H51 126 3.533 -0.061 2.360 - 3TET H52 127 3.815 -0.011 2.435 - 3TET H53 128 3.784 -0.232 2.344 - 3TET H54 129 3.620 -0.291 2.334 - 3TET H55 130 3.661 -0.218 2.483 - 3TET H56 131 3.653 0.296 1.973 - 3TET H57 132 3.512 0.426 2.136 - 4TET C67 133 3.688 0.151 2.435 - 4TET O7 134 3.576 0.187 2.409 - 4TET C68 135 3.778 0.247 2.503 - 4TET C69 136 3.724 0.350 2.581 - 4TET C70 137 3.803 0.441 2.647 - 4TET C71 138 3.943 0.436 2.637 - 4TET C72 139 4.026 0.535 2.701 - 4TET C73 140 4.146 0.514 2.779 - 4TET C74 141 4.209 0.628 2.834 - 4TET C75 142 4.167 0.763 2.820 - 4TET O8 143 4.245 0.871 2.862 - 4TET C76 144 4.178 0.992 2.896 - 4TET C77 145 4.041 0.778 2.756 - 4TET C78 146 3.980 0.670 2.691 - 4TET C79 147 4.198 0.382 2.824 - 4TET C80 148 4.333 0.360 2.848 - 4TET C81 149 4.390 0.232 2.870 - 4TET C82 150 4.299 0.130 2.885 - 4TET C83 151 4.161 0.148 2.871 - 4TET C84 152 4.114 0.274 2.846 - 4TET C85 153 4.057 0.036 2.880 - 4TET N4 154 4.014 0.010 2.743 - 4TET C86 155 3.941 0.059 2.977 - 4TET C87 156 3.999 0.330 2.560 - 4TET C88 157 3.917 0.241 2.492 - 4TET H58 158 3.617 0.363 2.600 - 4TET H59 159 3.763 0.522 2.708 - 4TET H60 160 4.300 0.614 2.891 - 4TET H61 161 4.125 1.038 2.812 - 4TET H62 162 4.248 1.063 2.939 - 4TET H63 163 4.101 0.975 2.970 - 4TET H64 164 3.996 0.874 2.730 - 4TET H65 165 3.890 0.698 2.637 - 4TET H66 166 4.402 0.444 2.843 - 4TET H67 167 4.496 0.213 2.879 - 4TET H68 168 4.344 0.033 2.904 - 4TET H69 169 4.008 0.281 2.826 - 4TET H70 170 4.108 -0.056 2.913 - 4TET H71 171 3.966 0.086 2.695 - 4TET H72 172 3.971 0.114 3.068 - 4TET H73 173 3.893 -0.036 3.004 - 4TET H74 174 3.864 0.126 2.937 - 4TET H75 175 4.106 0.327 2.544 - 4TET H76 176 3.962 0.160 2.435 - 5CAP C89 177 3.406 1.793 3.052 - 5CAP O9 178 3.400 1.648 3.033 - 5CAP H77 179 3.425 1.847 2.959 - 5CAP H78 180 3.489 1.814 3.121 - 5CAP H79 181 3.315 1.836 3.094 - 6CAP C90 182 4.012 -0.379 2.563 - 6CAP C91 183 3.959 -0.353 2.707 - 6CAP C92 184 4.020 -0.459 2.799 - 6CAP C93 185 3.803 -0.369 2.717 - 6CAP O10 186 3.992 -0.223 2.761 - 6CAP C94 187 3.971 -0.106 2.690 - 6CAP O11 188 3.917 -0.090 2.581 - 6CAP H80 189 4.001 -0.486 2.549 - 6CAP H81 190 4.114 -0.340 2.551 - 6CAP H82 191 3.950 -0.326 2.491 - 6CAP H83 192 4.128 -0.440 2.810 - 6CAP H84 193 3.996 -0.559 2.764 - 6CAP H85 194 3.979 -0.456 2.901 - 6CAP H86 195 3.778 -0.468 2.675 - 6CAP H87 196 3.778 -0.371 2.823 - 6CAP H88 197 3.750 -0.291 2.665 - 4.32815 4.32815 4.32815 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 69200.0 - 197 - 1TET C1 1 3.593 1.627 2.879 - 1TET O1 2 3.590 1.696 2.775 - 1TET C2 3 3.597 1.477 2.867 - 1TET C3 4 3.585 1.408 2.740 - 1TET C4 5 3.594 1.270 2.730 - 1TET C5 6 3.582 1.190 2.844 - 1TET C6 7 3.555 1.046 2.825 - 1TET C7 8 3.618 0.965 2.724 - 1TET C8 9 3.558 0.841 2.698 - 1TET C9 10 3.455 0.790 2.768 - 1TET O2 11 3.430 0.658 2.745 - 1TET C10 12 3.318 0.598 2.821 - 1TET C11 13 3.386 0.871 2.859 - 1TET C12 14 3.440 1.002 2.894 - 1TET C13 15 3.740 0.995 2.646 - 1TET C14 16 3.846 1.070 2.708 - 1TET C15 17 3.964 1.087 2.638 - 1TET C16 18 3.981 1.036 2.514 - 1TET C17 19 3.883 0.965 2.449 - 1TET C18 20 3.758 0.949 2.517 - 1TET C19 21 3.917 0.915 2.307 - 1TET N1 22 3.800 0.862 2.236 - 1TET C20 23 4.029 0.807 2.313 - 1TET C21 24 3.569 1.253 2.968 - 1TET C22 25 3.583 1.393 2.982 - 1TET H1 26 3.594 1.469 2.651 - 1TET H2 27 3.600 1.236 2.628 - 1TET H3 28 3.609 0.771 2.632 - 1TET H4 29 3.227 0.652 2.795 - 1TET H5 30 3.347 0.603 2.926 - 1TET H6 31 3.312 0.492 2.792 - 1TET H7 32 3.297 0.830 2.908 - 1TET H8 33 3.386 1.068 2.962 - 1TET H9 34 3.836 1.105 2.810 - 1TET H10 35 4.044 1.136 2.692 - 1TET H11 36 4.076 1.053 2.463 - 1TET H12 37 3.678 0.892 2.474 - 1TET H13 38 3.957 0.998 2.249 - 1TET H14 39 3.723 0.830 2.296 - 1TET H15 40 4.061 0.775 2.214 - 1TET H16 41 3.993 0.724 2.375 - 1TET H17 42 4.118 0.849 2.361 - 1TET H18 43 3.573 1.191 3.057 - 1TET H19 44 3.584 1.433 3.083 - 2TET C23 45 3.774 0.866 2.103 - 2TET O3 46 3.858 0.900 2.023 - 2TET C24 47 3.651 0.815 2.054 - 2TET C25 48 3.650 0.711 1.961 - 2TET C26 49 3.529 0.651 1.917 - 2TET C27 50 3.408 0.700 1.959 - 2TET C28 51 3.282 0.649 1.898 - 2TET C29 52 3.165 0.623 1.973 - 2TET C30 53 3.051 0.573 1.912 - 2TET C31 54 3.050 0.541 1.776 - 2TET O4 55 2.944 0.488 1.707 - 2TET C32 56 2.816 0.529 1.751 - 2TET C33 57 3.166 0.577 1.701 - 2TET C34 58 3.281 0.627 1.760 - 2TET C35 59 3.155 0.650 2.119 - 2TET C36 60 3.056 0.739 2.172 - 2TET C37 61 3.060 0.778 2.304 - 2TET C38 62 3.165 0.728 2.381 - 2TET C39 63 3.259 0.634 2.339 - 2TET C40 64 3.246 0.597 2.205 - 2TET C41 65 3.350 0.565 2.432 - 2TET N2 66 3.462 0.509 2.355 - 2TET C42 67 3.272 0.461 2.504 - 2TET C43 68 3.410 0.807 2.048 - 2TET C44 69 3.532 0.863 2.095 - 2TET H20 70 3.743 0.667 1.928 - 2TET H21 71 3.529 0.563 1.854 - 2TET H22 72 2.962 0.555 1.971 - 2TET H23 73 2.794 0.491 1.852 - 2TET H24 74 2.739 0.487 1.686 - 2TET H25 75 2.813 0.640 1.751 - 2TET H26 76 3.155 0.560 1.594 - 2TET H27 77 3.364 0.638 1.690 - 2TET H28 78 2.982 0.779 2.103 - 2TET H29 79 2.986 0.852 2.330 - 2TET H30 80 3.170 0.751 2.488 - 2TET H31 81 3.314 0.522 2.166 - 2TET H32 82 3.401 0.635 2.499 - 2TET H33 83 3.445 0.417 2.316 - 2TET H34 84 3.341 0.399 2.561 - 2TET H35 85 3.219 0.394 2.435 - 2TET H36 86 3.195 0.507 2.568 - 2TET H37 87 3.319 0.850 2.087 - 2TET H38 88 3.533 0.936 2.176 - 3TET C45 89 3.593 0.554 2.337 - 3TET O5 90 3.624 0.653 2.406 - 3TET C46 91 3.695 0.487 2.254 - 3TET C47 92 3.833 0.494 2.282 - 3TET C48 93 3.922 0.415 2.211 - 3TET C49 94 3.879 0.346 2.100 - 3TET C50 95 3.970 0.273 2.015 - 3TET C51 96 3.948 0.142 1.961 - 3TET C52 97 4.043 0.087 1.879 - 3TET C53 98 4.157 0.156 1.833 - 3TET O6 99 4.237 0.097 1.739 - 3TET C54 100 4.293 0.181 1.646 - 3TET C55 101 4.174 0.285 1.881 - 3TET C56 102 4.086 0.338 1.979 - 3TET C57 103 3.826 0.061 1.989 - 3TET C58 104 3.757 0.004 1.882 - 3TET C59 105 3.641 -0.077 1.906 - 3TET C60 106 3.597 -0.101 2.041 - 3TET C61 107 3.669 -0.044 2.145 - 3TET C62 108 3.782 0.031 2.118 - 3TET C63 109 3.623 -0.071 2.292 - 3TET N3 110 3.684 0.021 2.386 - 3TET C64 111 3.655 -0.219 2.332 - 3TET C65 112 3.747 0.360 2.056 - 3TET C66 113 3.654 0.421 2.138 - 3TET H39 114 3.864 0.547 2.372 - 3TET H40 115 4.023 0.403 2.252 - 3TET H41 116 4.027 -0.010 1.835 - 3TET H42 117 4.232 0.268 1.624 - 3TET H43 118 4.296 0.117 1.557 - 3TET H44 119 4.393 0.212 1.678 - 3TET H45 120 4.261 0.339 1.846 - 3TET H46 121 4.096 0.438 2.019 - 3TET H47 122 3.792 0.027 1.782 - 3TET H48 123 3.603 -0.126 1.817 - 3TET H49 124 3.509 -0.160 2.061 - 3TET H50 125 3.837 0.085 2.194 - 3TET H51 126 3.515 -0.054 2.286 - 3TET H52 127 3.769 -0.007 2.436 - 3TET H53 128 3.758 -0.222 2.366 - 3TET H54 129 3.640 -0.282 2.244 - 3TET H55 130 3.588 -0.251 2.412 - 3TET H56 131 3.716 0.319 1.960 - 3TET H57 132 3.548 0.419 2.116 - 4TET C67 133 3.639 0.145 2.414 - 4TET O7 134 3.532 0.186 2.363 - 4TET C68 135 3.718 0.231 2.508 - 4TET C69 136 3.656 0.341 2.576 - 4TET C70 137 3.736 0.432 2.651 - 4TET C71 138 3.877 0.409 2.669 - 4TET C72 139 3.963 0.502 2.749 - 4TET C73 140 4.045 0.461 2.860 - 4TET C74 141 4.115 0.562 2.926 - 4TET C75 142 4.099 0.697 2.896 - 4TET O8 143 4.144 0.805 2.959 - 4TET C76 144 4.220 0.777 3.082 - 4TET C77 145 4.024 0.736 2.789 - 4TET C78 146 3.956 0.639 2.712 - 4TET C79 147 4.054 0.325 2.910 - 4TET C80 148 4.176 0.266 2.940 - 4TET C81 149 4.181 0.137 2.990 - 4TET C82 150 4.064 0.062 3.008 - 4TET C83 151 3.946 0.112 2.965 - 4TET C84 152 3.942 0.245 2.920 - 4TET C85 153 3.818 0.025 2.975 - 4TET N4 154 3.784 -0.018 2.842 - 4TET C86 155 3.697 0.101 3.029 - 4TET C87 156 3.925 0.295 2.607 - 4TET C88 157 3.858 0.204 2.528 - 4TET H58 158 3.550 0.364 2.564 - 4TET H59 159 3.693 0.517 2.703 - 4TET H60 160 4.173 0.531 3.012 - 4TET H61 161 4.172 0.709 3.153 - 4TET H62 162 4.237 0.873 3.131 - 4TET H63 163 4.317 0.733 3.057 - 4TET H64 164 4.016 0.839 2.757 - 4TET H65 165 3.884 0.676 2.640 - 4TET H66 166 4.268 0.322 2.931 - 4TET H67 167 4.279 0.099 3.016 - 4TET H68 168 4.083 -0.040 3.039 - 4TET H69 169 3.847 0.285 2.889 - 4TET H70 170 3.843 -0.063 3.037 - 4TET H71 171 3.715 0.038 2.793 - 4TET H72 172 3.611 0.034 3.028 - 4TET H73 173 3.674 0.192 2.973 - 4TET H74 174 3.717 0.125 3.135 - 4TET H75 175 4.029 0.278 2.632 - 4TET H76 176 3.907 0.132 2.464 - 5CAP C89 177 3.599 1.817 3.014 - 5CAP O9 178 3.581 1.678 3.005 - 5CAP H77 179 3.704 1.845 3.006 - 5CAP H78 180 3.563 1.838 3.116 - 5CAP H79 181 3.533 1.879 2.953 - 6CAP C90 182 4.144 -0.071 2.650 - 6CAP C91 183 4.074 -0.196 2.711 - 6CAP C92 184 4.173 -0.276 2.804 - 6CAP C93 185 4.034 -0.299 2.602 - 6CAP O10 186 3.965 -0.166 2.796 - 6CAP C94 187 3.868 -0.091 2.755 - 6CAP O11 188 3.828 -0.079 2.641 - 6CAP H80 189 4.164 -0.001 2.731 - 6CAP H81 190 4.075 -0.023 2.580 - 6CAP H82 191 4.235 -0.093 2.593 - 6CAP H83 192 4.248 -0.325 2.742 - 6CAP H84 193 4.120 -0.349 2.865 - 6CAP H85 194 4.228 -0.207 2.869 - 6CAP H86 195 4.120 -0.352 2.559 - 6CAP H87 196 3.972 -0.376 2.650 - 6CAP H88 197 3.985 -0.250 2.517 - 4.32669 4.32669 4.32669 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 69600.0 - 197 - 1TET C1 1 3.601 1.620 2.796 - 1TET O1 2 3.598 1.678 2.688 - 1TET C2 3 3.593 1.477 2.799 - 1TET C3 4 3.610 1.390 2.688 - 1TET C4 5 3.587 1.252 2.693 - 1TET C5 6 3.550 1.193 2.809 - 1TET C6 7 3.523 1.047 2.816 - 1TET C7 8 3.602 0.946 2.753 - 1TET C8 9 3.570 0.813 2.747 - 1TET C9 10 3.455 0.766 2.811 - 1TET O2 11 3.427 0.632 2.809 - 1TET C10 12 3.318 0.576 2.881 - 1TET C11 13 3.376 0.858 2.886 - 1TET C12 14 3.415 0.996 2.885 - 1TET C13 15 3.729 0.982 2.685 - 1TET C14 16 3.831 1.057 2.754 - 1TET C15 17 3.947 1.099 2.686 - 1TET C16 18 3.972 1.056 2.559 - 1TET C17 19 3.884 0.965 2.494 - 1TET C18 20 3.760 0.937 2.552 - 1TET C19 21 3.929 0.902 2.361 - 1TET N1 22 3.813 0.868 2.278 - 1TET C20 23 4.007 0.773 2.380 - 1TET C21 24 3.541 1.273 2.923 - 1TET C22 25 3.557 1.414 2.920 - 1TET H1 26 3.644 1.433 2.594 - 1TET H2 27 3.601 1.197 2.600 - 1TET H3 28 3.625 0.740 2.689 - 1TET H4 29 3.223 0.626 2.858 - 1TET H5 30 3.340 0.582 2.988 - 1TET H6 31 3.315 0.471 2.851 - 1TET H7 32 3.286 0.836 2.944 - 1TET H8 33 3.350 1.058 2.946 - 1TET H9 34 3.813 1.086 2.856 - 1TET H10 35 4.027 1.157 2.730 - 1TET H11 36 4.061 1.099 2.514 - 1TET H12 37 3.691 0.879 2.492 - 1TET H13 38 3.986 0.977 2.306 - 1TET H14 39 3.734 0.827 2.330 - 1TET H15 40 3.942 0.702 2.432 - 1TET H16 41 4.094 0.789 2.445 - 1TET H17 42 4.042 0.744 2.281 - 1TET H18 43 3.518 1.214 3.011 - 1TET H19 44 3.540 1.469 3.012 - 2TET C23 45 3.809 0.853 2.142 - 2TET O3 46 3.907 0.883 2.071 - 2TET C24 47 3.684 0.802 2.092 - 2TET C25 48 3.677 0.707 1.985 - 2TET C26 49 3.559 0.671 1.926 - 2TET C27 50 3.438 0.732 1.965 - 2TET C28 51 3.304 0.698 1.903 - 2TET C29 52 3.178 0.683 1.972 - 2TET C30 53 3.068 0.652 1.890 - 2TET C31 54 3.073 0.632 1.756 - 2TET O4 55 2.960 0.612 1.683 - 2TET C32 56 2.844 0.553 1.736 - 2TET C33 57 3.192 0.658 1.698 - 2TET C34 58 3.308 0.688 1.762 - 2TET C35 59 3.165 0.700 2.116 - 2TET C36 60 3.063 0.785 2.176 - 2TET C37 61 3.051 0.786 2.314 - 2TET C38 62 3.129 0.709 2.392 - 2TET C39 63 3.229 0.624 2.341 - 2TET C40 64 3.245 0.617 2.198 - 2TET C41 65 3.327 0.552 2.438 - 2TET N2 66 3.439 0.502 2.361 - 2TET C42 67 3.252 0.437 2.502 - 2TET C43 68 3.441 0.827 2.069 - 2TET C44 69 3.564 0.865 2.130 - 2TET H20 70 3.770 0.653 1.972 - 2TET H21 71 3.555 0.601 1.843 - 2TET H22 72 2.975 0.650 1.944 - 2TET H23 73 2.763 0.547 1.663 - 2TET H24 74 2.803 0.609 1.821 - 2TET H25 75 2.858 0.452 1.777 - 2TET H26 76 3.189 0.654 1.589 - 2TET H27 77 3.400 0.703 1.708 - 2TET H28 78 3.002 0.843 2.109 - 2TET H29 79 2.976 0.855 2.354 - 2TET H30 80 3.118 0.708 2.499 - 2TET H31 81 3.313 0.545 2.153 - 2TET H32 82 3.356 0.623 2.518 - 2TET H33 83 3.415 0.419 2.309 - 2TET H34 84 3.320 0.380 2.566 - 2TET H35 85 3.226 0.377 2.414 - 2TET H36 86 3.164 0.468 2.559 - 2TET H37 87 3.350 0.879 2.097 - 2TET H38 88 3.574 0.948 2.199 - 3TET C45 89 3.562 0.554 2.349 - 3TET O5 90 3.595 0.657 2.406 - 3TET C46 91 3.664 0.483 2.267 - 3TET C47 92 3.797 0.471 2.314 - 3TET C48 93 3.895 0.398 2.246 - 3TET C49 94 3.874 0.345 2.119 - 3TET C50 95 3.985 0.285 2.030 - 3TET C51 96 3.969 0.162 1.964 - 3TET C52 97 4.075 0.114 1.879 - 3TET C53 98 4.190 0.187 1.860 - 3TET O6 99 4.299 0.140 1.787 - 3TET C54 100 4.277 0.106 1.651 - 3TET C55 101 4.207 0.312 1.937 - 3TET C56 102 4.106 0.359 2.022 - 3TET C57 103 3.850 0.073 1.988 - 3TET C58 104 3.788 0.009 1.881 - 3TET C59 105 3.681 -0.082 1.898 - 3TET C60 106 3.636 -0.108 2.028 - 3TET C61 107 3.697 -0.051 2.140 - 3TET C62 108 3.810 0.037 2.115 - 3TET C63 109 3.645 -0.078 2.281 - 3TET N3 110 3.710 0.009 2.376 - 3TET C64 111 3.679 -0.215 2.325 - 3TET C65 112 3.741 0.351 2.076 - 3TET C66 113 3.637 0.418 2.143 - 3TET H39 114 3.822 0.517 2.410 - 3TET H40 115 3.994 0.399 2.288 - 3TET H41 116 4.067 0.020 1.824 - 3TET H42 117 4.172 0.114 1.619 - 3TET H43 118 4.308 0.002 1.641 - 3TET H44 119 4.348 0.167 1.594 - 3TET H45 120 4.296 0.374 1.925 - 3TET H46 121 4.124 0.455 2.071 - 3TET H47 122 3.822 0.023 1.779 - 3TET H48 123 3.641 -0.140 1.815 - 3TET H49 124 3.548 -0.171 2.039 - 3TET H50 125 3.855 0.082 2.203 - 3TET H51 126 3.536 -0.067 2.285 - 3TET H52 127 3.794 -0.027 2.421 - 3TET H53 128 3.788 -0.223 2.323 - 3TET H54 129 3.629 -0.296 2.270 - 3TET H55 130 3.641 -0.220 2.428 - 3TET H56 131 3.714 0.311 1.979 - 3TET H57 132 3.539 0.411 2.098 - 4TET C67 133 3.647 0.117 2.431 - 4TET O7 134 3.532 0.151 2.390 - 4TET C68 135 3.714 0.204 2.535 - 4TET C69 136 3.646 0.310 2.604 - 4TET C70 137 3.716 0.396 2.686 - 4TET C71 138 3.853 0.386 2.706 - 4TET C72 139 3.928 0.487 2.788 - 4TET C73 140 4.019 0.458 2.886 - 4TET C74 141 4.091 0.564 2.950 - 4TET C75 142 4.063 0.695 2.917 - 4TET O8 143 4.125 0.793 2.988 - 4TET C76 144 4.081 0.930 2.973 - 4TET C77 145 3.975 0.719 2.808 - 4TET C78 146 3.912 0.620 2.745 - 4TET C79 147 4.047 0.316 2.931 - 4TET C80 148 4.173 0.276 2.958 - 4TET C81 149 4.200 0.141 2.987 - 4TET C82 150 4.097 0.046 2.992 - 4TET C83 151 3.971 0.088 2.969 - 4TET C84 152 3.940 0.224 2.942 - 4TET C85 153 3.853 -0.015 2.957 - 4TET N4 154 3.807 -0.031 2.820 - 4TET C86 155 3.737 0.024 3.041 - 4TET C87 156 3.923 0.287 2.638 - 4TET C88 157 3.852 0.198 2.565 - 4TET H58 158 3.539 0.323 2.590 - 4TET H59 159 3.664 0.481 2.729 - 4TET H60 160 4.162 0.537 3.028 - 4TET H61 161 4.120 0.985 3.059 - 4TET H62 162 3.973 0.941 2.978 - 4TET H63 163 4.116 0.972 2.878 - 4TET H64 164 3.949 0.816 2.767 - 4TET H65 165 3.843 0.647 2.665 - 4TET H66 166 4.256 0.346 2.946 - 4TET H67 167 4.298 0.108 3.021 - 4TET H68 168 4.118 -0.059 3.013 - 4TET H69 169 3.837 0.257 2.928 - 4TET H70 170 3.894 -0.106 3.002 - 4TET H71 171 3.738 0.031 2.778 - 4TET H72 172 3.766 0.035 3.146 - 4TET H73 173 3.659 -0.053 3.041 - 4TET H74 174 3.684 0.115 3.014 - 4TET H75 175 4.029 0.279 2.656 - 4TET H76 176 3.906 0.119 2.511 - 5CAP C89 177 3.612 1.833 2.903 - 5CAP O9 178 3.619 1.691 2.916 - 5CAP H77 179 3.651 1.885 2.992 - 5CAP H78 180 3.513 1.873 2.876 - 5CAP H79 181 3.681 1.868 2.826 - 6CAP C90 182 4.108 -0.088 2.564 - 6CAP C91 183 4.089 -0.207 2.648 - 6CAP C92 184 4.221 -0.242 2.720 - 6CAP C93 185 4.041 -0.330 2.580 - 6CAP O10 186 4.003 -0.163 2.757 - 6CAP C94 187 3.875 -0.114 2.734 - 6CAP O11 188 3.805 -0.135 2.632 - 6CAP H80 189 4.135 0.001 2.622 - 6CAP H81 190 4.020 -0.071 2.501 - 6CAP H82 191 4.185 -0.115 2.492 - 6CAP H83 192 4.294 -0.292 2.656 - 6CAP H84 193 4.199 -0.303 2.807 - 6CAP H85 194 4.274 -0.151 2.755 - 6CAP H86 195 4.012 -0.406 2.654 - 6CAP H87 196 3.954 -0.307 2.518 - 6CAP H88 197 4.123 -0.369 2.520 - 4.33418 4.33418 4.33418 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 75600.0 - 197 - 1TET C1 1 3.283 1.120 2.275 - 1TET O1 2 3.191 1.071 2.344 - 1TET C2 3 3.406 1.170 2.341 - 1TET C3 4 3.510 1.232 2.270 - 1TET C4 5 3.622 1.285 2.338 - 1TET C5 6 3.652 1.264 2.472 - 1TET C6 7 3.776 1.325 2.533 - 1TET C7 8 3.857 1.263 2.629 - 1TET C8 9 3.957 1.337 2.695 - 1TET C9 10 3.983 1.471 2.663 - 1TET O2 11 4.078 1.554 2.727 - 1TET C10 12 4.159 1.502 2.828 - 1TET C11 13 3.909 1.527 2.558 - 1TET C12 14 3.803 1.460 2.497 - 1TET C13 15 3.835 1.122 2.675 - 1TET C14 16 3.811 1.089 2.812 - 1TET C15 17 3.802 0.952 2.850 - 1TET C16 18 3.814 0.856 2.750 - 1TET C17 19 3.838 0.883 2.615 - 1TET C18 20 3.844 1.018 2.580 - 1TET C19 21 3.863 0.776 2.510 - 1TET N1 22 3.742 0.743 2.440 - 1TET C20 23 3.917 0.645 2.577 - 1TET C21 24 3.551 1.196 2.543 - 1TET C22 25 3.432 1.149 2.478 - 1TET H1 26 3.494 1.253 2.165 - 1TET H2 27 3.695 1.333 2.274 - 1TET H3 28 4.018 1.284 2.768 - 1TET H4 29 4.223 1.584 2.860 - 1TET H5 30 4.225 1.422 2.792 - 1TET H6 31 4.104 1.468 2.916 - 1TET H7 32 3.940 1.622 2.514 - 1TET H8 33 3.758 1.514 2.415 - 1TET H9 34 3.802 1.164 2.889 - 1TET H10 35 3.781 0.931 2.953 - 1TET H11 36 3.810 0.756 2.792 - 1TET H12 37 3.867 1.038 2.475 - 1TET H13 38 3.941 0.818 2.444 - 1TET H14 39 3.651 0.750 2.484 - 1TET H15 40 3.949 0.572 2.502 - 1TET H16 41 3.838 0.592 2.633 - 1TET H17 42 3.997 0.670 2.647 - 1TET H18 43 3.548 1.185 2.651 - 1TET H19 44 3.355 1.095 2.531 - 2TET C23 45 3.733 0.739 2.300 - 2TET O3 46 3.835 0.755 2.233 - 2TET C24 47 3.598 0.737 2.235 - 2TET C25 48 3.480 0.783 2.298 - 2TET C26 49 3.353 0.779 2.242 - 2TET C27 50 3.342 0.730 2.117 - 2TET C28 51 3.213 0.715 2.046 - 2TET C29 52 3.093 0.650 2.093 - 2TET C30 53 2.983 0.641 2.004 - 2TET C31 54 2.982 0.692 1.875 - 2TET O4 55 2.864 0.677 1.800 - 2TET C32 56 2.869 0.692 1.657 - 2TET C33 57 3.095 0.753 1.825 - 2TET C34 58 3.209 0.768 1.917 - 2TET C35 59 3.078 0.599 2.229 - 2TET C36 60 2.973 0.648 2.311 - 2TET C37 61 2.976 0.623 2.447 - 2TET C38 62 3.060 0.525 2.498 - 2TET C39 63 3.154 0.461 2.416 - 2TET C40 64 3.168 0.506 2.288 - 2TET C41 65 3.256 0.377 2.489 - 2TET N2 66 3.379 0.352 2.413 - 2TET C42 67 3.199 0.235 2.512 - 2TET C43 68 3.460 0.689 2.051 - 2TET C44 69 3.586 0.692 2.107 - 2TET H20 70 3.491 0.835 2.392 - 2TET H21 71 3.268 0.815 2.299 - 2TET H22 72 2.892 0.593 2.037 - 2TET H23 73 2.952 0.630 1.618 - 2TET H24 74 2.892 0.797 1.639 - 2TET H25 75 2.774 0.662 1.612 - 2TET H26 76 3.107 0.792 1.725 - 2TET H27 77 3.291 0.824 1.873 - 2TET H28 78 2.892 0.708 2.270 - 2TET H29 79 2.902 0.673 2.508 - 2TET H30 80 3.060 0.507 2.604 - 2TET H31 81 3.244 0.471 2.218 - 2TET H32 82 3.289 0.424 2.583 - 2TET H33 83 3.382 0.279 2.342 - 2TET H34 84 3.126 0.233 2.593 - 2TET H35 85 3.279 0.170 2.546 - 2TET H36 86 3.156 0.193 2.420 - 2TET H37 87 3.453 0.657 1.947 - 2TET H38 88 3.677 0.660 2.056 - 3TET C45 89 3.494 0.426 2.421 - 3TET O5 90 3.502 0.525 2.494 - 3TET C46 91 3.597 0.407 2.318 - 3TET C47 92 3.732 0.433 2.349 - 3TET C48 93 3.834 0.412 2.261 - 3TET C49 94 3.806 0.356 2.135 - 3TET C50 95 3.924 0.337 2.045 - 3TET C51 96 3.939 0.213 1.976 - 3TET C52 97 4.046 0.193 1.888 - 3TET C53 98 4.135 0.301 1.859 - 3TET O6 99 4.238 0.275 1.771 - 3TET C54 100 4.338 0.371 1.743 - 3TET C55 101 4.125 0.416 1.936 - 3TET C56 102 4.019 0.433 2.036 - 3TET C57 103 3.842 0.103 1.998 - 3TET C58 104 3.762 0.054 1.901 - 3TET C59 105 3.692 -0.057 1.923 - 3TET C60 106 3.688 -0.123 2.049 - 3TET C61 107 3.761 -0.069 2.151 - 3TET C62 108 3.845 0.043 2.126 - 3TET C63 109 3.764 -0.126 2.286 - 3TET N3 110 3.777 -0.028 2.397 - 3TET C64 111 3.885 -0.221 2.300 - 3TET C65 112 3.671 0.331 2.101 - 3TET C66 113 3.569 0.356 2.192 - 3TET H39 114 3.754 0.467 2.450 - 3TET H40 115 3.933 0.436 2.299 - 3TET H41 116 4.065 0.097 1.841 - 3TET H42 117 4.406 0.337 1.664 - 3TET H43 118 4.392 0.394 1.835 - 3TET H44 119 4.292 0.462 1.704 - 3TET H45 120 4.197 0.497 1.923 - 3TET H46 121 4.012 0.521 2.099 - 3TET H47 122 3.746 0.100 1.804 - 3TET H48 123 3.628 -0.091 1.843 - 3TET H49 124 3.631 -0.215 2.053 - 3TET H50 125 3.899 0.095 2.203 - 3TET H51 126 3.669 -0.179 2.285 - 3TET H52 127 3.869 -0.013 2.438 - 3TET H53 128 3.887 -0.294 2.219 - 3TET H54 129 3.881 -0.280 2.393 - 3TET H55 130 3.976 -0.163 2.293 - 3TET H56 131 3.645 0.301 2.001 - 3TET H57 132 3.467 0.334 2.164 - 4TET C67 133 3.669 0.028 2.459 - 4TET O7 134 3.559 0.003 2.415 - 4TET C68 135 3.675 0.126 2.573 - 4TET C69 136 3.565 0.157 2.653 - 4TET C70 137 3.580 0.257 2.756 - 4TET C71 138 3.703 0.320 2.785 - 4TET C72 139 3.707 0.430 2.879 - 4TET C73 140 3.826 0.442 2.965 - 4TET C74 141 3.828 0.557 3.047 - 4TET C75 142 3.722 0.653 3.049 - 4TET O8 143 3.708 0.753 3.147 - 4TET C76 144 3.737 0.705 3.279 - 4TET C77 145 3.614 0.633 2.968 - 4TET C78 146 3.606 0.521 2.881 - 4TET C79 147 3.934 0.339 2.982 - 4TET C80 148 4.067 0.381 2.994 - 4TET C81 149 4.172 0.287 2.988 - 4TET C82 150 4.139 0.158 2.984 - 4TET C83 151 4.011 0.107 2.979 - 4TET C84 152 3.909 0.199 2.974 - 4TET C85 153 3.994 -0.043 2.967 - 4TET N4 154 3.968 -0.063 2.823 - 4TET C86 155 3.884 -0.103 3.054 - 4TET C87 156 3.811 0.295 2.699 - 4TET C88 157 3.793 0.200 2.592 - 4TET H58 158 3.470 0.107 2.639 - 4TET H59 159 3.494 0.297 2.809 - 4TET H60 160 3.900 0.564 3.129 - 4TET H61 161 3.846 0.700 3.289 - 4TET H62 162 3.692 0.607 3.298 - 4TET H63 163 3.702 0.780 3.349 - 4TET H64 164 3.528 0.700 2.963 - 4TET H65 165 3.520 0.514 2.815 - 4TET H66 166 4.093 0.485 3.000 - 4TET H67 167 4.273 0.322 3.001 - 4TET H68 168 4.223 0.090 2.993 - 4TET H69 169 3.807 0.165 2.967 - 4TET H70 170 4.089 -0.085 3.001 - 4TET H71 171 3.892 -0.009 2.783 - 4TET H72 172 3.788 -0.059 3.027 - 4TET H73 173 3.904 -0.084 3.161 - 4TET H74 174 3.877 -0.211 3.040 - 4TET H75 175 3.904 0.348 2.713 - 4TET H76 176 3.885 0.170 2.541 - 5CAP C89 177 3.161 1.076 2.081 - 5CAP O9 178 3.281 1.136 2.143 - 5CAP H77 179 3.153 0.971 2.113 - 5CAP H78 180 3.167 1.064 1.973 - 5CAP H79 181 3.069 1.129 2.105 - 6CAP C90 182 4.436 -0.127 2.772 - 6CAP C91 183 4.309 -0.121 2.684 - 6CAP C92 184 4.298 -0.243 2.587 - 6CAP C93 185 4.337 0.009 2.603 - 6CAP O10 186 4.196 -0.109 2.776 - 6CAP C94 187 4.069 -0.074 2.735 - 6CAP O11 188 4.037 -0.051 2.620 - 6CAP H80 189 4.444 -0.030 2.821 - 6CAP H81 190 4.523 -0.162 2.715 - 6CAP H82 191 4.438 -0.207 2.846 - 6CAP H83 192 4.292 -0.336 2.645 - 6CAP H84 193 4.381 -0.242 2.516 - 6CAP H85 194 4.211 -0.226 2.524 - 6CAP H86 195 4.317 0.099 2.662 - 6CAP H87 196 4.440 0.005 2.566 - 6CAP H88 197 4.271 0.014 2.516 - 4.32890 4.32890 4.32890 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76800.0 - 197 - 1TET C1 1 3.428 1.145 2.214 - 1TET O1 2 3.333 1.081 2.257 - 1TET C2 3 3.535 1.185 2.306 - 1TET C3 4 3.643 1.265 2.267 - 1TET C4 5 3.743 1.306 2.359 - 1TET C5 6 3.740 1.273 2.495 - 1TET C6 7 3.847 1.314 2.585 - 1TET C7 8 3.899 1.242 2.698 - 1TET C8 9 3.993 1.304 2.785 - 1TET C9 10 4.039 1.433 2.760 - 1TET O2 11 4.134 1.498 2.832 - 1TET C10 12 4.203 1.429 2.934 - 1TET C11 13 3.978 1.510 2.656 - 1TET C12 14 3.889 1.451 2.573 - 1TET C13 15 3.865 1.100 2.722 - 1TET C14 16 3.807 1.062 2.848 - 1TET C15 17 3.760 0.934 2.870 - 1TET C16 18 3.762 0.841 2.765 - 1TET C17 19 3.822 0.877 2.641 - 1TET C18 20 3.870 1.005 2.624 - 1TET C19 21 3.843 0.776 2.534 - 1TET N1 22 3.721 0.769 2.449 - 1TET C20 23 3.883 0.642 2.587 - 1TET C21 24 3.628 1.197 2.538 - 1TET C22 25 3.541 1.149 2.447 - 1TET H1 26 3.647 1.306 2.166 - 1TET H2 27 3.833 1.350 2.317 - 1TET H3 28 4.040 1.239 2.858 - 1TET H4 29 4.268 1.500 2.988 - 1TET H5 30 4.264 1.349 2.891 - 1TET H6 31 4.132 1.392 3.007 - 1TET H7 32 4.005 1.615 2.645 - 1TET H8 33 3.852 1.512 2.491 - 1TET H9 34 3.803 1.135 2.928 - 1TET H10 35 3.711 0.917 2.966 - 1TET H11 36 3.738 0.739 2.794 - 1TET H12 37 3.908 1.032 2.526 - 1TET H13 38 3.926 0.812 2.471 - 1TET H14 39 3.634 0.734 2.489 - 1TET H15 40 3.962 0.653 2.662 - 1TET H16 41 3.927 0.578 2.510 - 1TET H17 42 3.801 0.592 2.641 - 1TET H18 43 3.620 1.171 2.644 - 1TET H19 44 3.453 1.094 2.478 - 2TET C23 45 3.723 0.774 2.308 - 2TET O3 46 3.828 0.789 2.249 - 2TET C24 47 3.594 0.752 2.237 - 2TET C25 48 3.473 0.805 2.281 - 2TET C26 49 3.355 0.780 2.210 - 2TET C27 50 3.352 0.698 2.096 - 2TET C28 51 3.236 0.670 2.015 - 2TET C29 52 3.113 0.638 2.074 - 2TET C30 53 3.000 0.636 1.990 - 2TET C31 54 3.009 0.656 1.853 - 2TET O4 55 2.908 0.651 1.765 - 2TET C32 56 2.776 0.604 1.820 - 2TET C33 57 3.130 0.680 1.794 - 2TET C34 58 3.248 0.687 1.872 - 2TET C35 59 3.098 0.603 2.218 - 2TET C36 60 2.998 0.666 2.304 - 2TET C37 61 2.987 0.623 2.435 - 2TET C38 62 3.063 0.520 2.493 - 2TET C39 63 3.154 0.455 2.410 - 2TET C40 64 3.175 0.499 2.275 - 2TET C41 65 3.234 0.342 2.457 - 2TET N2 66 3.359 0.318 2.394 - 2TET C42 67 3.148 0.216 2.453 - 2TET C43 68 3.478 0.641 2.056 - 2TET C44 69 3.591 0.671 2.121 - 2TET H20 70 3.467 0.873 2.366 - 2TET H21 71 3.262 0.827 2.242 - 2TET H22 72 2.906 0.616 2.039 - 2TET H23 73 2.720 0.689 1.860 - 2TET H24 74 2.793 0.523 1.891 - 2TET H25 75 2.719 0.564 1.735 - 2TET H26 76 3.134 0.697 1.686 - 2TET H27 77 3.345 0.714 1.831 - 2TET H28 78 2.943 0.754 2.275 - 2TET H29 79 2.924 0.681 2.502 - 2TET H30 80 3.057 0.488 2.596 - 2TET H31 81 3.249 0.455 2.210 - 2TET H32 82 3.259 0.362 2.562 - 2TET H33 83 3.366 0.249 2.319 - 2TET H34 84 3.134 0.183 2.350 - 2TET H35 85 3.049 0.234 2.496 - 2TET H36 86 3.192 0.137 2.515 - 2TET H37 87 3.474 0.587 1.962 - 2TET H38 88 3.687 0.633 2.090 - 3TET C45 89 3.469 0.396 2.416 - 3TET O5 90 3.473 0.482 2.502 - 3TET C46 91 3.587 0.382 2.318 - 3TET C47 92 3.713 0.436 2.354 - 3TET C48 93 3.833 0.430 2.269 - 3TET C49 94 3.822 0.378 2.138 - 3TET C50 95 3.941 0.373 2.050 - 3TET C51 96 3.982 0.258 1.977 - 3TET C52 97 4.085 0.272 1.882 - 3TET C53 98 4.146 0.393 1.853 - 3TET O6 99 4.247 0.398 1.758 - 3TET C54 100 4.192 0.406 1.629 - 3TET C55 101 4.114 0.502 1.932 - 3TET C56 102 4.010 0.494 2.023 - 3TET C57 103 3.938 0.122 2.003 - 3TET C58 104 3.927 0.030 1.900 - 3TET C59 105 3.888 -0.105 1.918 - 3TET C60 106 3.861 -0.150 2.045 - 3TET C61 107 3.879 -0.059 2.158 - 3TET C62 108 3.920 0.072 2.134 - 3TET C63 109 3.859 -0.117 2.294 - 3TET N3 110 3.828 -0.019 2.397 - 3TET C64 111 3.981 -0.199 2.341 - 3TET C65 112 3.696 0.318 2.102 - 3TET C66 113 3.581 0.323 2.191 - 3TET H39 114 3.712 0.472 2.456 - 3TET H40 115 3.923 0.483 2.298 - 3TET H41 116 4.127 0.186 1.829 - 3TET H42 117 4.208 0.502 1.578 - 3TET H43 118 4.084 0.387 1.616 - 3TET H44 119 4.241 0.334 1.564 - 3TET H45 120 4.163 0.597 1.915 - 3TET H46 121 3.993 0.585 2.079 - 3TET H47 122 3.952 0.063 1.800 - 3TET H48 123 3.879 -0.167 1.828 - 3TET H49 124 3.825 -0.252 2.055 - 3TET H50 125 3.930 0.140 2.217 - 3TET H51 126 3.772 -0.183 2.280 - 3TET H52 127 3.895 -0.009 2.474 - 3TET H53 128 4.063 -0.131 2.364 - 3TET H54 129 4.009 -0.281 2.275 - 3TET H55 130 3.958 -0.241 2.439 - 3TET H56 131 3.681 0.276 2.004 - 3TET H57 132 3.487 0.286 2.153 - 4TET C67 133 3.702 0.024 2.432 - 4TET O7 134 3.605 -0.028 2.377 - 4TET C68 135 3.683 0.128 2.531 - 4TET C69 136 3.562 0.149 2.601 - 4TET C70 137 3.551 0.241 2.704 - 4TET C71 138 3.660 0.319 2.743 - 4TET C72 139 3.648 0.416 2.859 - 4TET C73 140 3.751 0.444 2.952 - 4TET C74 141 3.734 0.546 3.046 - 4TET C75 142 3.622 0.623 3.054 - 4TET O8 143 3.618 0.713 3.158 - 4TET C76 144 3.487 0.781 3.176 - 4TET C77 145 3.522 0.594 2.961 - 4TET C78 146 3.527 0.492 2.863 - 4TET C79 147 3.873 0.361 2.959 - 4TET C80 148 4.000 0.423 2.981 - 4TET C81 149 4.110 0.339 3.002 - 4TET C82 150 4.101 0.202 2.997 - 4TET C83 151 3.977 0.139 2.981 - 4TET C84 152 3.860 0.219 2.963 - 4TET C85 153 3.965 -0.016 2.983 - 4TET N4 154 3.929 -0.050 2.849 - 4TET C86 155 3.852 -0.055 3.079 - 4TET C87 156 3.779 0.301 2.672 - 4TET C88 157 3.792 0.215 2.566 - 4TET H58 158 3.477 0.085 2.581 - 4TET H59 159 3.454 0.244 2.752 - 4TET H60 160 3.805 0.556 3.128 - 4TET H61 161 3.494 0.847 3.263 - 4TET H62 162 3.402 0.715 3.189 - 4TET H63 163 3.462 0.843 3.090 - 4TET H64 164 3.428 0.648 2.966 - 4TET H65 165 3.452 0.474 2.786 - 4TET H66 166 4.000 0.532 2.976 - 4TET H67 167 4.206 0.389 3.020 - 4TET H68 168 4.190 0.141 3.002 - 4TET H69 169 3.765 0.173 2.942 - 4TET H70 170 4.061 -0.058 3.016 - 4TET H71 171 3.841 -0.012 2.815 - 4TET H72 172 3.753 -0.018 3.052 - 4TET H73 173 3.878 -0.015 3.178 - 4TET H74 174 3.843 -0.164 3.088 - 4TET H75 175 3.857 0.372 2.702 - 4TET H76 176 3.891 0.212 2.520 - 5CAP C89 177 3.340 1.126 1.996 - 5CAP O9 178 3.441 1.183 2.086 - 5CAP H77 179 3.338 1.018 2.016 - 5CAP H78 180 3.363 1.134 1.889 - 5CAP H79 181 3.244 1.174 2.020 - 6CAP C90 182 4.383 -0.117 2.763 - 6CAP C91 183 4.254 -0.116 2.685 - 6CAP C92 184 4.230 -0.252 2.627 - 6CAP C93 185 4.270 -0.007 2.577 - 6CAP O10 186 4.153 -0.070 2.780 - 6CAP C94 187 4.023 -0.064 2.753 - 6CAP O11 188 3.979 -0.062 2.642 - 6CAP H80 189 4.360 -0.172 2.856 - 6CAP H81 190 4.428 -0.019 2.774 - 6CAP H82 191 4.466 -0.174 2.720 - 6CAP H83 192 4.132 -0.247 2.578 - 6CAP H84 193 4.212 -0.333 2.699 - 6CAP H85 194 4.312 -0.285 2.563 - 6CAP H86 195 4.173 0.018 2.533 - 6CAP H87 196 4.311 0.083 2.622 - 6CAP H88 197 4.334 -0.044 2.496 - 4.32233 4.32233 4.32233 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 77000.0 - 197 - 1TET C1 1 3.441 1.187 2.189 - 1TET O1 2 3.336 1.132 2.220 - 1TET C2 3 3.540 1.220 2.293 - 1TET C3 4 3.662 1.284 2.263 - 1TET C4 5 3.745 1.335 2.367 - 1TET C5 6 3.713 1.322 2.503 - 1TET C6 7 3.794 1.379 2.609 - 1TET C7 8 3.825 1.301 2.728 - 1TET C8 9 3.884 1.368 2.839 - 1TET C9 10 3.910 1.509 2.840 - 1TET O2 11 3.974 1.568 2.950 - 1TET C10 12 4.040 1.694 2.935 - 1TET C11 13 3.890 1.573 2.719 - 1TET C12 14 3.825 1.510 2.608 - 1TET C13 15 3.807 1.153 2.742 - 1TET C14 16 3.747 1.090 2.855 - 1TET C15 17 3.717 0.952 2.861 - 1TET C16 18 3.751 0.872 2.753 - 1TET C17 19 3.819 0.930 2.643 - 1TET C18 20 3.851 1.067 2.639 - 1TET C19 21 3.861 0.847 2.517 - 1TET N1 22 3.739 0.823 2.436 - 1TET C20 23 3.920 0.708 2.545 - 1TET C21 24 3.602 1.247 2.531 - 1TET C22 25 3.517 1.190 2.436 - 1TET H1 26 3.684 1.301 2.159 - 1TET H2 27 3.829 1.397 2.340 - 1TET H3 28 3.901 1.309 2.929 - 1TET H4 29 4.109 1.694 2.850 - 1TET H5 30 4.103 1.718 3.021 - 1TET H6 31 3.968 1.775 2.922 - 1TET H7 32 3.921 1.674 2.697 - 1TET H8 33 3.794 1.572 2.525 - 1TET H9 34 3.714 1.150 2.940 - 1TET H10 35 3.662 0.912 2.945 - 1TET H11 36 3.735 0.765 2.749 - 1TET H12 37 3.891 1.104 2.543 - 1TET H13 38 3.936 0.905 2.462 - 1TET H14 39 3.654 0.837 2.491 - 1TET H15 40 4.004 0.710 2.613 - 1TET H16 41 3.948 0.652 2.454 - 1TET H17 42 3.841 0.647 2.590 - 1TET H18 43 3.574 1.226 2.635 - 1TET H19 44 3.439 1.119 2.460 - 2TET C23 45 3.733 0.771 2.312 - 2TET O3 46 3.841 0.748 2.257 - 2TET C24 47 3.603 0.750 2.239 - 2TET C25 48 3.480 0.791 2.287 - 2TET C26 49 3.365 0.756 2.214 - 2TET C27 50 3.375 0.679 2.096 - 2TET C28 51 3.252 0.654 2.011 - 2TET C29 52 3.123 0.620 2.058 - 2TET C30 53 3.013 0.615 1.971 - 2TET C31 54 3.021 0.648 1.835 - 2TET O4 55 2.922 0.641 1.746 - 2TET C32 56 2.790 0.670 1.795 - 2TET C33 57 3.147 0.664 1.786 - 2TET C34 58 3.261 0.671 1.868 - 2TET C35 59 3.100 0.582 2.200 - 2TET C36 60 3.006 0.648 2.279 - 2TET C37 61 2.990 0.612 2.411 - 2TET C38 62 3.071 0.515 2.467 - 2TET C39 63 3.166 0.443 2.393 - 2TET C40 64 3.179 0.482 2.258 - 2TET C41 65 3.252 0.343 2.465 - 2TET N2 66 3.374 0.317 2.388 - 2TET C42 67 3.181 0.215 2.486 - 2TET C43 68 3.500 0.640 2.045 - 2TET C44 69 3.614 0.672 2.121 - 2TET H20 70 3.479 0.863 2.367 - 2TET H21 71 3.271 0.793 2.254 - 2TET H22 72 2.920 0.598 2.022 - 2TET H23 73 2.728 0.681 1.706 - 2TET H24 74 2.784 0.759 1.858 - 2TET H25 75 2.743 0.583 1.842 - 2TET H26 76 3.161 0.700 1.684 - 2TET H27 77 3.357 0.698 1.827 - 2TET H28 78 2.935 0.721 2.241 - 2TET H29 79 2.912 0.651 2.475 - 2TET H30 80 3.063 0.481 2.570 - 2TET H31 81 3.252 0.432 2.195 - 2TET H32 82 3.284 0.381 2.562 - 2TET H33 83 3.388 0.225 2.346 - 2TET H34 84 3.158 0.164 2.392 - 2TET H35 85 3.085 0.234 2.535 - 2TET H36 86 3.234 0.141 2.547 - 2TET H37 87 3.506 0.576 1.958 - 2TET H38 88 3.713 0.649 2.085 - 3TET C45 89 3.483 0.396 2.408 - 3TET O5 90 3.479 0.497 2.479 - 3TET C46 91 3.603 0.379 2.323 - 3TET C47 92 3.734 0.424 2.355 - 3TET C48 93 3.836 0.410 2.268 - 3TET C49 94 3.816 0.351 2.138 - 3TET C50 95 3.927 0.344 2.040 - 3TET C51 96 3.969 0.228 1.973 - 3TET C52 97 4.084 0.228 1.887 - 3TET C53 98 4.155 0.347 1.868 - 3TET O6 99 4.265 0.362 1.789 - 3TET C54 100 4.310 0.247 1.715 - 3TET C55 101 4.113 0.461 1.930 - 3TET C56 102 3.999 0.464 2.012 - 3TET C57 103 3.894 0.098 1.989 - 3TET C58 104 3.857 0.018 1.882 - 3TET C59 105 3.813 -0.109 1.893 - 3TET C60 106 3.791 -0.162 2.023 - 3TET C61 107 3.818 -0.085 2.142 - 3TET C62 108 3.875 0.044 2.117 - 3TET C63 109 3.797 -0.149 2.279 - 3TET N3 110 3.797 -0.045 2.382 - 3TET C64 111 3.915 -0.238 2.330 - 3TET C65 112 3.690 0.309 2.104 - 3TET C66 113 3.583 0.324 2.197 - 3TET H39 114 3.753 0.473 2.450 - 3TET H40 115 3.939 0.427 2.295 - 3TET H41 116 4.097 0.133 1.838 - 3TET H42 117 4.228 0.213 1.652 - 3TET H43 118 4.334 0.166 1.786 - 3TET H44 119 4.395 0.275 1.653 - 3TET H45 120 4.173 0.551 1.927 - 3TET H46 121 3.971 0.559 2.055 - 3TET H47 122 3.863 0.053 1.780 - 3TET H48 123 3.797 -0.166 1.801 - 3TET H49 124 3.753 -0.263 2.033 - 3TET H50 125 3.889 0.108 2.204 - 3TET H51 126 3.706 -0.210 2.280 - 3TET H52 127 3.884 -0.035 2.434 - 3TET H53 128 4.006 -0.179 2.317 - 3TET H54 129 3.927 -0.314 2.253 - 3TET H55 130 3.902 -0.284 2.427 - 3TET H56 131 3.668 0.270 2.005 - 3TET H57 132 3.485 0.289 2.165 - 4TET C67 133 3.687 0.029 2.423 - 4TET O7 134 3.582 0.004 2.366 - 4TET C68 135 3.689 0.121 2.531 - 4TET C69 136 3.573 0.148 2.600 - 4TET C70 137 3.576 0.235 2.711 - 4TET C71 138 3.694 0.298 2.757 - 4TET C72 139 3.694 0.404 2.859 - 4TET C73 140 3.788 0.410 2.968 - 4TET C74 141 3.782 0.513 3.064 - 4TET C75 142 3.696 0.620 3.046 - 4TET O8 143 3.696 0.722 3.142 - 4TET C76 144 3.571 0.776 3.186 - 4TET C77 145 3.616 0.624 2.934 - 4TET C78 146 3.611 0.517 2.841 - 4TET C79 147 3.884 0.300 2.990 - 4TET C80 148 4.009 0.337 3.032 - 4TET C81 149 4.113 0.242 3.061 - 4TET C82 150 4.084 0.108 3.041 - 4TET C83 151 3.958 0.064 2.999 - 4TET C84 152 3.860 0.164 2.977 - 4TET C85 153 3.940 -0.082 2.958 - 4TET N4 154 3.928 -0.082 2.807 - 4TET C86 155 3.811 -0.143 3.012 - 4TET C87 156 3.805 0.275 2.678 - 4TET C88 157 3.805 0.188 2.567 - 4TET H58 158 3.476 0.105 2.578 - 4TET H59 159 3.479 0.235 2.759 - 4TET H60 160 3.851 0.516 3.147 - 4TET H61 161 3.506 0.703 3.235 - 4TET H62 162 3.517 0.818 3.101 - 4TET H63 163 3.591 0.853 3.261 - 4TET H64 164 3.563 0.719 2.925 - 4TET H65 165 3.554 0.528 2.750 - 4TET H66 166 4.040 0.440 3.044 - 4TET H67 167 4.207 0.281 3.100 - 4TET H68 168 4.166 0.038 3.060 - 4TET H69 169 3.764 0.126 2.942 - 4TET H70 170 4.021 -0.148 2.987 - 4TET H71 171 3.859 -0.015 2.772 - 4TET H72 172 3.809 -0.133 3.122 - 4TET H73 173 3.798 -0.248 2.989 - 4TET H74 174 3.725 -0.087 2.972 - 4TET H75 175 3.898 0.327 2.702 - 4TET H76 176 3.898 0.170 2.512 - 5CAP C89 177 3.378 1.181 1.959 - 5CAP O9 178 3.467 1.230 2.061 - 5CAP H77 179 3.421 1.188 1.858 - 5CAP H78 180 3.284 1.238 1.962 - 5CAP H79 181 3.357 1.075 1.973 - 6CAP C90 182 4.382 -0.212 2.788 - 6CAP C91 183 4.279 -0.141 2.701 - 6CAP C92 184 4.283 -0.212 2.564 - 6CAP C93 185 4.320 0.010 2.695 - 6CAP O10 186 4.152 -0.149 2.770 - 6CAP C94 187 4.037 -0.086 2.726 - 6CAP O11 188 4.011 -0.064 2.611 - 6CAP H80 189 4.354 -0.316 2.804 - 6CAP H81 190 4.390 -0.156 2.882 - 6CAP H82 191 4.482 -0.207 2.744 - 6CAP H83 192 4.382 -0.204 2.518 - 6CAP H84 193 4.210 -0.171 2.493 - 6CAP H85 194 4.255 -0.316 2.580 - 6CAP H86 195 4.249 0.069 2.636 - 6CAP H87 196 4.319 0.057 2.794 - 6CAP H88 197 4.420 0.029 2.654 - 4.32072 4.32072 4.32072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 77400.0 - 197 - 1TET C1 1 3.552 1.100 2.104 - 1TET O1 2 3.436 1.113 2.076 - 1TET C2 3 3.600 1.147 2.240 - 1TET C3 4 3.505 1.175 2.342 - 1TET C4 5 3.545 1.235 2.460 - 1TET C5 6 3.679 1.260 2.491 - 1TET C6 7 3.703 1.309 2.631 - 1TET C7 8 3.802 1.258 2.712 - 1TET C8 9 3.819 1.319 2.832 - 1TET C9 10 3.742 1.426 2.884 - 1TET O2 11 3.773 1.460 3.016 - 1TET C10 12 3.695 1.558 3.081 - 1TET C11 13 3.638 1.471 2.807 - 1TET C12 14 3.621 1.412 2.679 - 1TET C13 15 3.895 1.148 2.672 - 1TET C14 16 4.036 1.154 2.668 - 1TET C15 17 4.116 1.043 2.624 - 1TET C16 18 4.055 0.921 2.591 - 1TET C17 19 3.920 0.910 2.598 - 1TET C18 20 3.842 1.022 2.633 - 1TET C19 21 3.850 0.779 2.559 - 1TET N1 22 3.734 0.792 2.476 - 1TET C20 23 3.815 0.709 2.695 - 1TET C21 24 3.771 1.232 2.394 - 1TET C22 25 3.735 1.178 2.269 - 1TET H1 26 3.401 1.148 2.328 - 1TET H2 27 3.471 1.255 2.537 - 1TET H3 28 3.892 1.278 2.901 - 1TET H4 29 3.732 1.578 3.182 - 1TET H5 30 3.590 1.531 3.084 - 1TET H6 31 3.718 1.648 3.023 - 1TET H7 32 3.571 1.544 2.853 - 1TET H8 33 3.542 1.452 2.616 - 1TET H9 34 4.078 1.245 2.708 - 1TET H10 35 4.224 1.040 2.624 - 1TET H11 36 4.111 0.833 2.561 - 1TET H12 37 3.735 1.011 2.622 - 1TET H13 38 3.925 0.714 2.512 - 1TET H14 39 3.645 0.804 2.524 - 1TET H15 40 3.754 0.776 2.755 - 1TET H16 41 3.902 0.677 2.753 - 1TET H17 42 3.756 0.624 2.660 - 1TET H18 43 3.871 1.268 2.418 - 1TET H19 44 3.814 1.159 2.196 - 2TET C23 45 3.737 0.778 2.344 - 2TET O3 46 3.842 0.769 2.284 - 2TET C24 47 3.613 0.767 2.261 - 2TET C25 48 3.608 0.701 2.137 - 2TET C26 49 3.491 0.697 2.051 - 2TET C27 50 3.371 0.747 2.098 - 2TET C28 51 3.251 0.743 2.017 - 2TET C29 52 3.131 0.693 2.063 - 2TET C30 53 3.021 0.691 1.975 - 2TET C31 54 3.027 0.738 1.844 - 2TET O4 55 2.930 0.732 1.746 - 2TET C32 56 2.839 0.623 1.762 - 2TET C33 57 3.150 0.787 1.802 - 2TET C34 58 3.261 0.781 1.886 - 2TET C35 59 3.116 0.639 2.204 - 2TET C36 60 3.025 0.689 2.292 - 2TET C37 61 3.000 0.637 2.417 - 2TET C38 62 3.077 0.532 2.464 - 2TET C39 63 3.186 0.489 2.387 - 2TET C40 64 3.201 0.537 2.256 - 2TET C41 65 3.276 0.371 2.435 - 2TET N2 66 3.397 0.363 2.362 - 2TET C42 67 3.197 0.244 2.409 - 2TET C43 68 3.380 0.805 2.225 - 2TET C44 69 3.489 0.813 2.308 - 2TET H20 70 3.703 0.679 2.091 - 2TET H21 71 3.515 0.661 1.952 - 2TET H22 72 2.931 0.649 2.018 - 2TET H23 73 2.764 0.641 1.839 - 2TET H24 74 2.898 0.534 1.782 - 2TET H25 75 2.784 0.609 1.669 - 2TET H26 76 3.155 0.827 1.702 - 2TET H27 77 3.351 0.824 1.844 - 2TET H28 78 2.970 0.777 2.261 - 2TET H29 79 2.929 0.686 2.484 - 2TET H30 80 3.059 0.485 2.559 - 2TET H31 81 3.276 0.496 2.188 - 2TET H32 82 3.292 0.375 2.543 - 2TET H33 83 3.398 0.295 2.286 - 2TET H34 84 3.166 0.226 2.306 - 2TET H35 85 3.102 0.239 2.465 - 2TET H36 86 3.251 0.162 2.457 - 2TET H37 87 3.290 0.842 2.272 - 2TET H38 88 3.474 0.861 2.404 - 3TET C45 89 3.522 0.417 2.399 - 3TET O5 90 3.528 0.493 2.496 - 3TET C46 91 3.646 0.391 2.320 - 3TET C47 92 3.774 0.420 2.371 - 3TET C48 93 3.890 0.401 2.285 - 3TET C49 94 3.871 0.358 2.155 - 3TET C50 95 3.994 0.346 2.067 - 3TET C51 96 4.020 0.229 1.986 - 3TET C52 97 4.124 0.233 1.890 - 3TET C53 98 4.216 0.337 1.887 - 3TET O6 99 4.326 0.337 1.801 - 3TET C54 100 4.398 0.217 1.785 - 3TET C55 101 4.195 0.449 1.967 - 3TET C56 102 4.084 0.451 2.053 - 3TET C57 103 3.942 0.107 2.009 - 3TET C58 104 3.882 0.038 1.903 - 3TET C59 105 3.820 -0.084 1.914 - 3TET C60 106 3.812 -0.147 2.038 - 3TET C61 107 3.854 -0.078 2.151 - 3TET C62 108 3.921 0.048 2.135 - 3TET C63 109 3.835 -0.147 2.286 - 3TET N3 110 3.809 -0.062 2.395 - 3TET C64 111 3.963 -0.222 2.331 - 3TET C65 112 3.741 0.327 2.107 - 3TET C66 113 3.633 0.338 2.192 - 3TET H39 114 3.785 0.447 2.476 - 3TET H40 115 3.991 0.420 2.321 - 3TET H41 116 4.140 0.147 1.824 - 3TET H42 117 4.350 0.153 1.709 - 3TET H43 118 4.414 0.163 1.879 - 3TET H44 119 4.490 0.242 1.732 - 3TET H45 120 4.257 0.538 1.955 - 3TET H46 121 4.079 0.537 2.119 - 3TET H47 122 3.866 0.094 1.812 - 3TET H48 123 3.784 -0.137 1.826 - 3TET H49 124 3.762 -0.242 2.054 - 3TET H50 125 3.966 0.089 2.225 - 3TET H51 126 3.764 -0.231 2.283 - 3TET H52 127 3.876 -0.066 2.472 - 3TET H53 128 3.964 -0.253 2.435 - 3TET H54 129 4.055 -0.166 2.312 - 3TET H55 130 3.959 -0.309 2.263 - 3TET H56 131 3.714 0.307 2.004 - 3TET H57 132 3.537 0.323 2.143 - 4TET C67 133 3.686 -0.004 2.422 - 4TET O7 134 3.596 -0.029 2.347 - 4TET C68 135 3.670 0.089 2.544 - 4TET C69 136 3.547 0.103 2.605 - 4TET C70 137 3.533 0.190 2.716 - 4TET C71 138 3.640 0.270 2.753 - 4TET C72 139 3.630 0.373 2.858 - 4TET C73 140 3.729 0.388 2.962 - 4TET C74 141 3.711 0.495 3.048 - 4TET C75 142 3.605 0.589 3.048 - 4TET O8 143 3.605 0.684 3.146 - 4TET C76 144 3.550 0.817 3.121 - 4TET C77 145 3.510 0.573 2.951 - 4TET C78 146 3.519 0.461 2.859 - 4TET C79 147 3.846 0.303 2.974 - 4TET C80 148 3.977 0.363 2.974 - 4TET C81 149 4.086 0.280 2.983 - 4TET C82 150 4.066 0.138 3.004 - 4TET C83 151 3.942 0.080 2.997 - 4TET C84 152 3.828 0.165 2.981 - 4TET C85 153 3.927 -0.071 2.994 - 4TET N4 154 3.884 -0.101 2.858 - 4TET C86 155 3.834 -0.123 3.095 - 4TET C87 156 3.761 0.251 2.687 - 4TET C88 157 3.784 0.160 2.590 - 4TET H58 158 3.463 0.045 2.568 - 4TET H59 159 3.436 0.191 2.763 - 4TET H60 160 3.783 0.516 3.126 - 4TET H61 161 3.569 0.880 3.207 - 4TET H62 162 3.443 0.798 3.113 - 4TET H63 163 3.582 0.858 3.026 - 4TET H64 164 3.425 0.639 2.938 - 4TET H65 165 3.439 0.454 2.786 - 4TET H66 166 3.994 0.469 2.984 - 4TET H67 167 4.189 0.315 2.985 - 4TET H68 168 4.152 0.074 3.016 - 4TET H69 169 3.731 0.117 2.975 - 4TET H70 170 4.022 -0.124 3.014 - 4TET H71 171 3.791 -0.067 2.831 - 4TET H72 172 3.871 -0.095 3.194 - 4TET H73 173 3.815 -0.230 3.090 - 4TET H74 174 3.735 -0.076 3.094 - 4TET H75 175 3.839 0.321 2.718 - 4TET H76 176 3.881 0.165 2.539 - 5CAP C89 177 3.603 1.007 1.890 - 5CAP O9 178 3.646 1.037 2.026 - 5CAP H77 179 3.681 0.937 1.858 - 5CAP H78 180 3.601 1.100 1.833 - 5CAP H79 181 3.501 0.966 1.886 - 6CAP C90 182 4.165 0.089 2.621 - 6CAP C91 183 4.205 -0.047 2.686 - 6CAP C92 184 4.329 -0.033 2.764 - 6CAP C93 185 4.222 -0.150 2.581 - 6CAP O10 186 4.109 -0.084 2.786 - 6CAP C94 187 3.972 -0.093 2.757 - 6CAP O11 188 3.929 -0.122 2.647 - 6CAP H80 189 4.121 0.148 2.700 - 6CAP H81 190 4.094 0.082 2.537 - 6CAP H82 191 4.255 0.144 2.591 - 6CAP H83 192 4.323 0.053 2.833 - 6CAP H84 193 4.410 -0.007 2.696 - 6CAP H85 194 4.356 -0.127 2.813 - 6CAP H86 195 4.318 -0.129 2.532 - 6CAP H87 196 4.223 -0.248 2.630 - 6CAP H88 197 4.146 -0.145 2.503 - 4.32525 4.32525 4.32525 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78200.0 - 197 - 1TET C1 1 3.477 1.146 2.148 - 1TET O1 2 3.353 1.120 2.134 - 1TET C2 3 3.537 1.167 2.283 - 1TET C3 4 3.453 1.174 2.393 - 1TET C4 5 3.505 1.202 2.515 - 1TET C5 6 3.643 1.233 2.533 - 1TET C6 7 3.684 1.278 2.666 - 1TET C7 8 3.804 1.241 2.733 - 1TET C8 9 3.836 1.308 2.852 - 1TET C9 10 3.765 1.411 2.901 - 1TET O2 11 3.794 1.490 3.009 - 1TET C10 12 3.936 1.508 3.036 - 1TET C11 13 3.641 1.441 2.843 - 1TET C12 14 3.603 1.379 2.720 - 1TET C13 15 3.892 1.135 2.686 - 1TET C14 16 4.032 1.155 2.674 - 1TET C15 17 4.115 1.048 2.618 - 1TET C16 18 4.055 0.935 2.574 - 1TET C17 19 3.919 0.913 2.593 - 1TET C18 20 3.836 1.012 2.646 - 1TET C19 21 3.861 0.778 2.546 - 1TET N1 22 3.749 0.797 2.451 - 1TET C20 23 3.813 0.699 2.667 - 1TET C21 24 3.729 1.220 2.427 - 1TET C22 25 3.673 1.187 2.300 - 1TET H1 26 3.347 1.168 2.370 - 1TET H2 27 3.431 1.199 2.595 - 1TET H3 28 3.924 1.276 2.905 - 1TET H4 29 3.981 1.419 3.079 - 1TET H5 30 3.952 1.591 3.106 - 1TET H6 31 3.987 1.546 2.947 - 1TET H7 32 3.575 1.517 2.886 - 1TET H8 33 3.515 1.418 2.669 - 1TET H9 34 4.075 1.249 2.705 - 1TET H10 35 4.222 1.064 2.614 - 1TET H11 36 4.114 0.857 2.527 - 1TET H12 37 3.731 0.986 2.654 - 1TET H13 38 3.950 0.730 2.504 - 1TET H14 39 3.656 0.813 2.490 - 1TET H15 40 3.899 0.683 2.733 - 1TET H16 41 3.774 0.601 2.638 - 1TET H17 42 3.729 0.743 2.721 - 1TET H18 43 3.835 1.246 2.434 - 1TET H19 44 3.742 1.175 2.216 - 2TET C23 45 3.759 0.762 2.313 - 2TET O3 46 3.869 0.736 2.268 - 2TET C24 47 3.634 0.755 2.224 - 2TET C25 48 3.634 0.688 2.100 - 2TET C26 49 3.517 0.673 2.032 - 2TET C27 50 3.397 0.733 2.074 - 2TET C28 51 3.272 0.729 1.994 - 2TET C29 52 3.149 0.678 2.043 - 2TET C30 53 3.036 0.672 1.955 - 2TET C31 54 3.045 0.709 1.822 - 2TET O4 55 2.936 0.719 1.730 - 2TET C32 56 2.805 0.712 1.783 - 2TET C33 57 3.166 0.752 1.773 - 2TET C34 58 3.277 0.764 1.858 - 2TET C35 59 3.117 0.634 2.184 - 2TET C36 60 3.018 0.701 2.258 - 2TET C37 61 2.999 0.672 2.395 - 2TET C38 62 3.073 0.569 2.450 - 2TET C39 63 3.170 0.498 2.381 - 2TET C40 64 3.195 0.534 2.248 - 2TET C41 65 3.261 0.396 2.448 - 2TET N2 66 3.387 0.377 2.378 - 2TET C42 67 3.193 0.267 2.458 - 2TET C43 68 3.392 0.803 2.191 - 2TET C44 69 3.514 0.816 2.266 - 2TET H20 70 3.716 0.631 2.058 - 2TET H21 71 3.515 0.616 1.940 - 2TET H22 72 2.940 0.637 1.992 - 2TET H23 73 2.735 0.732 1.702 - 2TET H24 74 2.789 0.777 1.869 - 2TET H25 75 2.777 0.612 1.818 - 2TET H26 76 3.175 0.780 1.669 - 2TET H27 77 3.369 0.808 1.823 - 2TET H28 78 2.958 0.777 2.208 - 2TET H29 79 2.927 0.720 2.459 - 2TET H30 80 3.055 0.546 2.554 - 2TET H31 81 3.279 0.487 2.197 - 2TET H32 82 3.289 0.428 2.549 - 2TET H33 83 3.385 0.299 2.314 - 2TET H34 84 3.171 0.231 2.357 - 2TET H35 85 3.099 0.280 2.514 - 2TET H36 86 3.248 0.198 2.523 - 2TET H37 87 3.301 0.846 2.230 - 2TET H38 88 3.514 0.857 2.367 - 3TET C45 89 3.504 0.452 2.391 - 3TET O5 90 3.510 0.530 2.483 - 3TET C46 91 3.615 0.411 2.304 - 3TET C47 92 3.747 0.442 2.345 - 3TET C48 93 3.852 0.409 2.263 - 3TET C49 94 3.831 0.349 2.138 - 3TET C50 95 3.943 0.326 2.043 - 3TET C51 96 3.973 0.207 1.971 - 3TET C52 97 4.074 0.207 1.875 - 3TET C53 98 4.144 0.328 1.846 - 3TET O6 99 4.249 0.344 1.757 - 3TET C54 100 4.292 0.228 1.684 - 3TET C55 101 4.121 0.442 1.920 - 3TET C56 102 4.017 0.438 2.013 - 3TET C57 103 3.911 0.074 2.004 - 3TET C58 104 3.873 -0.009 1.899 - 3TET C59 105 3.822 -0.135 1.928 - 3TET C60 106 3.805 -0.179 2.059 - 3TET C61 107 3.837 -0.098 2.164 - 3TET C62 108 3.901 0.026 2.139 - 3TET C63 109 3.816 -0.147 2.300 - 3TET N3 110 3.796 -0.041 2.403 - 3TET C64 111 3.937 -0.235 2.337 - 3TET C65 112 3.705 0.307 2.101 - 3TET C66 113 3.599 0.341 2.184 - 3TET H39 114 3.764 0.506 2.430 - 3TET H40 115 3.948 0.447 2.293 - 3TET H41 116 4.091 0.121 1.811 - 3TET H42 117 4.329 0.146 1.747 - 3TET H43 118 4.376 0.258 1.620 - 3TET H44 119 4.209 0.196 1.621 - 3TET H45 120 4.180 0.532 1.900 - 3TET H46 121 3.999 0.523 2.078 - 3TET H47 122 3.883 0.018 1.794 - 3TET H48 123 3.787 -0.202 1.848 - 3TET H49 124 3.756 -0.273 2.078 - 3TET H50 125 3.932 0.084 2.225 - 3TET H51 126 3.728 -0.210 2.310 - 3TET H52 127 3.874 -0.019 2.464 - 3TET H53 128 4.025 -0.170 2.326 - 3TET H54 129 3.952 -0.325 2.277 - 3TET H55 130 3.923 -0.268 2.441 - 3TET H56 131 3.690 0.256 2.006 - 3TET H57 132 3.502 0.313 2.144 - 4TET C67 133 3.676 0.007 2.443 - 4TET O7 134 3.568 -0.031 2.401 - 4TET C68 135 3.677 0.106 2.552 - 4TET C69 136 3.563 0.131 2.636 - 4TET C70 137 3.554 0.225 2.738 - 4TET C71 138 3.670 0.308 2.759 - 4TET C72 139 3.664 0.407 2.866 - 4TET C73 140 3.756 0.407 2.974 - 4TET C74 141 3.744 0.505 3.074 - 4TET C75 142 3.636 0.596 3.073 - 4TET O8 143 3.622 0.676 3.177 - 4TET C76 144 3.494 0.689 3.240 - 4TET C77 145 3.546 0.594 2.965 - 4TET C78 146 3.554 0.502 2.866 - 4TET C79 147 3.868 0.316 2.982 - 4TET C80 148 3.994 0.362 3.015 - 4TET C81 149 4.105 0.274 3.029 - 4TET C82 150 4.084 0.134 3.011 - 4TET C83 151 3.954 0.085 2.984 - 4TET C84 152 3.849 0.175 2.975 - 4TET C85 153 3.940 -0.065 2.958 - 4TET N4 154 3.917 -0.076 2.808 - 4TET C86 155 3.838 -0.135 3.037 - 4TET C87 156 3.780 0.294 2.677 - 4TET C88 157 3.790 0.192 2.584 - 4TET H58 158 3.473 0.074 2.615 - 4TET H59 159 3.461 0.217 2.791 - 4TET H60 160 3.808 0.507 3.162 - 4TET H61 161 3.510 0.717 3.344 - 4TET H62 162 3.440 0.594 3.240 - 4TET H63 163 3.437 0.769 3.191 - 4TET H64 164 3.465 0.665 2.960 - 4TET H65 165 3.486 0.494 2.783 - 4TET H66 166 4.004 0.468 3.037 - 4TET H67 167 4.202 0.316 3.052 - 4TET H68 168 4.167 0.064 3.011 - 4TET H69 169 3.746 0.150 2.950 - 4TET H70 170 4.036 -0.112 2.984 - 4TET H71 171 3.839 -0.018 2.776 - 4TET H72 172 3.739 -0.102 3.006 - 4TET H73 173 3.859 -0.110 3.141 - 4TET H74 174 3.828 -0.243 3.024 - 4TET H75 175 3.862 0.363 2.689 - 4TET H76 176 3.884 0.186 2.530 - 5CAP C89 177 3.502 1.163 1.912 - 5CAP O9 178 3.564 1.163 2.041 - 5CAP H77 179 3.570 1.217 1.845 - 5CAP H78 180 3.402 1.205 1.907 - 5CAP H79 181 3.501 1.059 1.879 - 6CAP C90 182 4.294 -0.200 2.628 - 6CAP C91 183 4.268 -0.065 2.695 - 6CAP C92 184 4.268 0.044 2.589 - 6CAP C93 185 4.382 -0.039 2.798 - 6CAP O10 186 4.151 -0.077 2.775 - 6CAP C94 187 4.024 -0.065 2.721 - 6CAP O11 188 3.996 -0.052 2.602 - 6CAP H80 189 4.371 -0.193 2.550 - 6CAP H81 190 4.204 -0.234 2.575 - 6CAP H82 191 4.332 -0.281 2.689 - 6CAP H83 192 4.219 0.129 2.638 - 6CAP H84 193 4.207 0.011 2.504 - 6CAP H85 194 4.366 0.075 2.555 - 6CAP H86 195 4.363 -0.096 2.890 - 6CAP H87 196 4.483 -0.047 2.755 - 6CAP H88 197 4.358 0.064 2.828 - 4.32598 4.32598 4.32598 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78400.0 - 197 - 1TET C1 1 3.628 1.078 2.040 - 1TET O1 2 3.520 1.068 1.988 - 1TET C2 3 3.626 1.134 2.182 - 1TET C3 4 3.503 1.139 2.249 - 1TET C4 5 3.494 1.187 2.379 - 1TET C5 6 3.603 1.243 2.444 - 1TET C6 7 3.582 1.305 2.577 - 1TET C7 8 3.667 1.292 2.691 - 1TET C8 9 3.634 1.366 2.810 - 1TET C9 10 3.516 1.448 2.814 - 1TET O2 11 3.471 1.511 2.923 - 1TET C10 12 3.566 1.554 3.020 - 1TET C11 13 3.436 1.453 2.705 - 1TET C12 14 3.468 1.389 2.585 - 1TET C13 15 3.789 1.204 2.695 - 1TET C14 16 3.908 1.240 2.756 - 1TET C15 17 4.011 1.150 2.753 - 1TET C16 18 3.996 1.021 2.702 - 1TET C17 19 3.876 0.978 2.648 - 1TET C18 20 3.777 1.074 2.644 - 1TET C19 21 3.863 0.838 2.595 - 1TET N1 22 3.753 0.829 2.501 - 1TET C20 23 3.837 0.740 2.709 - 1TET C21 24 3.727 1.235 2.383 - 1TET C22 25 3.736 1.183 2.252 - 1TET H1 26 3.411 1.104 2.202 - 1TET H2 27 3.399 1.174 2.431 - 1TET H3 28 3.705 1.365 2.892 - 1TET H4 29 3.525 1.644 3.068 - 1TET H5 30 3.665 1.581 2.986 - 1TET H6 31 3.577 1.475 3.095 - 1TET H7 32 3.345 1.510 2.719 - 1TET H8 33 3.405 1.394 2.497 - 1TET H9 34 3.921 1.339 2.798 - 1TET H10 35 4.109 1.180 2.789 - 1TET H11 36 4.080 0.953 2.708 - 1TET H12 37 3.681 1.043 2.604 - 1TET H13 38 3.957 0.817 2.545 - 1TET H14 39 3.660 0.813 2.542 - 1TET H15 40 3.833 0.636 2.675 - 1TET H16 41 3.742 0.762 2.759 - 1TET H17 42 3.915 0.749 2.784 - 1TET H18 43 3.816 1.285 2.419 - 1TET H19 44 3.825 1.190 2.192 - 2TET C23 45 3.774 0.807 2.365 - 2TET O3 46 3.885 0.798 2.318 - 2TET C24 47 3.661 0.783 2.274 - 2TET C25 48 3.681 0.714 2.155 - 2TET C26 49 3.572 0.695 2.064 - 2TET C27 50 3.440 0.733 2.095 - 2TET C28 51 3.328 0.703 2.004 - 2TET C29 52 3.195 0.665 2.046 - 2TET C30 53 3.089 0.665 1.951 - 2TET C31 54 3.124 0.695 1.816 - 2TET O4 55 3.039 0.684 1.712 - 2TET C32 56 2.897 0.677 1.735 - 2TET C33 57 3.255 0.714 1.774 - 2TET C34 58 3.353 0.727 1.867 - 2TET C35 59 3.152 0.632 2.184 - 2TET C36 60 3.030 0.682 2.235 - 2TET C37 61 2.999 0.660 2.366 - 2TET C38 62 3.086 0.593 2.452 - 2TET C39 63 3.199 0.535 2.404 - 2TET C40 64 3.228 0.550 2.266 - 2TET C41 65 3.289 0.455 2.501 - 2TET N2 66 3.415 0.413 2.440 - 2TET C42 67 3.219 0.324 2.538 - 2TET C43 68 3.419 0.791 2.221 - 2TET C44 69 3.532 0.811 2.309 - 2TET H20 70 3.780 0.683 2.123 - 2TET H21 71 3.593 0.642 1.971 - 2TET H22 72 2.988 0.638 1.978 - 2TET H23 73 2.865 0.757 1.802 - 2TET H24 74 2.873 0.578 1.778 - 2TET H25 75 2.855 0.679 1.634 - 2TET H26 76 3.280 0.736 1.670 - 2TET H27 77 3.456 0.751 1.841 - 2TET H28 78 2.961 0.745 2.180 - 2TET H29 79 2.906 0.700 2.405 - 2TET H30 80 3.064 0.590 2.558 - 2TET H31 81 3.320 0.506 2.230 - 2TET H32 82 3.306 0.517 2.589 - 2TET H33 83 3.408 0.322 2.395 - 2TET H34 84 3.179 0.273 2.451 - 2TET H35 85 3.140 0.346 2.611 - 2TET H36 86 3.288 0.255 2.587 - 2TET H37 87 3.321 0.828 2.246 - 2TET H38 88 3.513 0.864 2.402 - 3TET C45 89 3.538 0.478 2.451 - 3TET O5 90 3.547 0.574 2.523 - 3TET C46 91 3.656 0.441 2.370 - 3TET C47 92 3.781 0.472 2.417 - 3TET C48 93 3.901 0.448 2.349 - 3TET C49 94 3.890 0.392 2.216 - 3TET C50 95 4.010 0.367 2.132 - 3TET C51 96 4.019 0.262 2.041 - 3TET C52 97 4.123 0.252 1.948 - 3TET C53 98 4.234 0.343 1.963 - 3TET O6 99 4.357 0.342 1.891 - 3TET C54 100 4.370 0.240 1.788 - 3TET C55 101 4.230 0.442 2.059 - 3TET C56 102 4.122 0.451 2.148 - 3TET C57 103 3.919 0.152 2.042 - 3TET C58 104 3.859 0.120 1.922 - 3TET C59 105 3.779 0.009 1.916 - 3TET C60 106 3.768 -0.077 2.021 - 3TET C61 107 3.819 -0.045 2.147 - 3TET C62 108 3.897 0.071 2.153 - 3TET C63 109 3.811 -0.135 2.264 - 3TET N3 110 3.796 -0.058 2.386 - 3TET C64 111 3.936 -0.217 2.273 - 3TET C65 112 3.758 0.365 2.168 - 3TET C66 113 3.640 0.384 2.241 - 3TET H39 114 3.794 0.510 2.518 - 3TET H40 115 3.991 0.485 2.395 - 3TET H41 116 4.123 0.167 1.880 - 3TET H42 117 4.470 0.247 1.744 - 3TET H43 118 4.306 0.270 1.704 - 3TET H44 119 4.352 0.135 1.813 - 3TET H45 120 4.308 0.516 2.060 - 3TET H46 121 4.110 0.538 2.213 - 3TET H47 122 3.865 0.186 1.836 - 3TET H48 123 3.725 -0.015 1.826 - 3TET H49 124 3.705 -0.165 2.011 - 3TET H50 125 3.942 0.094 2.250 - 3TET H51 126 3.731 -0.209 2.257 - 3TET H52 127 3.877 -0.023 2.439 - 3TET H53 128 4.022 -0.154 2.293 - 3TET H54 129 3.959 -0.269 2.179 - 3TET H55 130 3.925 -0.287 2.357 - 3TET H56 131 3.743 0.327 2.067 - 3TET H57 132 3.541 0.368 2.203 - 4TET C67 133 3.675 -0.029 2.446 - 4TET O7 134 3.574 -0.088 2.410 - 4TET C68 135 3.667 0.079 2.550 - 4TET C69 136 3.551 0.096 2.628 - 4TET C70 137 3.544 0.196 2.718 - 4TET C71 138 3.652 0.284 2.742 - 4TET C72 139 3.638 0.379 2.851 - 4TET C73 140 3.739 0.393 2.947 - 4TET C74 141 3.718 0.489 3.053 - 4TET C75 142 3.619 0.584 3.051 - 4TET O8 143 3.622 0.685 3.144 - 4TET C76 144 3.535 0.797 3.125 - 4TET C77 145 3.527 0.576 2.944 - 4TET C78 146 3.534 0.472 2.854 - 4TET C79 147 3.845 0.298 2.971 - 4TET C80 148 3.971 0.351 3.009 - 4TET C81 149 4.074 0.264 3.034 - 4TET C82 150 4.059 0.126 3.016 - 4TET C83 151 3.937 0.070 2.977 - 4TET C84 152 3.832 0.156 2.953 - 4TET C85 153 3.927 -0.081 2.943 - 4TET N4 154 3.904 -0.098 2.798 - 4TET C86 155 3.820 -0.157 3.020 - 4TET C87 156 3.773 0.257 2.673 - 4TET C88 157 3.778 0.160 2.572 - 4TET H58 158 3.478 0.016 2.621 - 4TET H59 159 3.454 0.202 2.778 - 4TET H60 160 3.793 0.496 3.131 - 4TET H61 161 3.429 0.769 3.122 - 4TET H62 162 3.560 0.846 3.031 - 4TET H63 163 3.545 0.867 3.207 - 4TET H64 164 3.443 0.645 2.942 - 4TET H65 165 3.463 0.475 2.772 - 4TET H66 166 3.993 0.456 3.024 - 4TET H67 167 4.170 0.308 3.058 - 4TET H68 168 4.141 0.056 3.035 - 4TET H69 169 3.741 0.106 2.923 - 4TET H70 170 4.026 -0.125 2.962 - 4TET H71 171 3.840 -0.035 2.750 - 4TET H72 172 3.725 -0.102 3.025 - 4TET H73 173 3.849 -0.176 3.123 - 4TET H74 174 3.808 -0.251 2.966 - 4TET H75 175 3.862 0.313 2.698 - 4TET H76 176 3.866 0.150 2.509 - 5CAP C89 177 3.752 1.000 1.849 - 5CAP O9 178 3.754 1.047 1.987 - 5CAP H77 179 3.848 0.953 1.822 - 5CAP H78 180 3.732 1.087 1.786 - 5CAP H79 181 3.679 0.918 1.840 - 6CAP C90 182 4.190 -0.302 2.548 - 6CAP C91 183 4.226 -0.213 2.671 - 6CAP C92 184 4.303 -0.088 2.616 - 6CAP C93 185 4.320 -0.297 2.765 - 6CAP O10 186 4.118 -0.182 2.766 - 6CAP C94 187 4.008 -0.122 2.716 - 6CAP O11 188 3.989 -0.076 2.605 - 6CAP H80 189 4.282 -0.328 2.495 - 6CAP H81 190 4.126 -0.251 2.475 - 6CAP H82 191 4.142 -0.392 2.589 - 6CAP H83 192 4.388 -0.125 2.556 - 6CAP H84 193 4.335 -0.032 2.705 - 6CAP H85 194 4.242 -0.026 2.550 - 6CAP H86 195 4.265 -0.387 2.793 - 6CAP H87 196 4.402 -0.333 2.703 - 6CAP H88 197 4.361 -0.238 2.848 - 4.33322 4.33322 4.33322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78800.0 - 197 - 1TET C1 1 3.550 1.262 2.140 - 1TET O1 2 3.604 1.360 2.084 - 1TET C2 3 3.566 1.254 2.285 - 1TET C3 4 3.467 1.190 2.363 - 1TET C4 5 3.484 1.178 2.499 - 1TET C5 6 3.596 1.233 2.562 - 1TET C6 7 3.599 1.243 2.711 - 1TET C7 8 3.715 1.208 2.785 - 1TET C8 9 3.721 1.232 2.923 - 1TET C9 10 3.609 1.280 2.997 - 1TET O2 11 3.599 1.312 3.127 - 1TET C10 12 3.722 1.307 3.205 - 1TET C11 13 3.494 1.305 2.926 - 1TET C12 14 3.486 1.283 2.786 - 1TET C13 15 3.823 1.138 2.714 - 1TET C14 16 3.944 1.205 2.694 - 1TET C15 17 4.045 1.148 2.613 - 1TET C16 18 4.027 1.025 2.555 - 1TET C17 19 3.903 0.955 2.579 - 1TET C18 20 3.804 1.013 2.658 - 1TET C19 21 3.883 0.821 2.522 - 1TET N1 22 3.768 0.806 2.439 - 1TET C20 23 3.859 0.722 2.632 - 1TET C21 24 3.694 1.296 2.486 - 1TET C22 25 3.680 1.308 2.349 - 1TET H1 26 3.379 1.148 2.315 - 1TET H2 27 3.407 1.126 2.555 - 1TET H3 28 3.816 1.214 2.972 - 1TET H4 29 3.782 1.220 3.181 - 1TET H5 30 3.704 1.292 3.312 - 1TET H6 31 3.784 1.394 3.187 - 1TET H7 32 3.410 1.350 2.977 - 1TET H8 33 3.398 1.317 2.733 - 1TET H9 34 3.964 1.301 2.742 - 1TET H10 35 4.142 1.197 2.604 - 1TET H11 36 4.109 0.995 2.490 - 1TET H12 37 3.703 0.981 2.681 - 1TET H13 38 3.975 0.793 2.470 - 1TET H14 39 3.675 0.800 2.479 - 1TET H15 40 3.938 0.722 2.706 - 1TET H16 41 3.838 0.620 2.599 - 1TET H17 42 3.772 0.763 2.684 - 1TET H18 43 3.773 1.350 2.536 - 1TET H19 44 3.756 1.349 2.283 - 2TET C23 45 3.770 0.753 2.311 - 2TET O3 46 3.877 0.720 2.263 - 2TET C24 47 3.650 0.757 2.233 - 2TET C25 48 3.534 0.831 2.270 - 2TET C26 49 3.418 0.836 2.188 - 2TET C27 50 3.413 0.764 2.071 - 2TET C28 51 3.298 0.767 1.985 - 2TET C29 52 3.168 0.722 2.024 - 2TET C30 53 3.062 0.717 1.936 - 2TET C31 54 3.079 0.773 1.808 - 2TET O4 55 2.978 0.799 1.719 - 2TET C32 56 2.872 0.702 1.711 - 2TET C33 57 3.204 0.816 1.766 - 2TET C34 58 3.315 0.812 1.851 - 2TET C35 59 3.129 0.679 2.158 - 2TET C36 60 3.025 0.741 2.228 - 2TET C37 61 3.001 0.695 2.357 - 2TET C38 62 3.076 0.588 2.417 - 2TET C39 63 3.172 0.525 2.339 - 2TET C40 64 3.203 0.574 2.209 - 2TET C41 65 3.238 0.403 2.400 - 2TET N2 66 3.364 0.367 2.333 - 2TET C42 67 3.136 0.293 2.392 - 2TET C43 68 3.522 0.688 2.033 - 2TET C44 69 3.637 0.684 2.116 - 2TET H20 70 3.526 0.892 2.360 - 2TET H21 71 3.331 0.889 2.225 - 2TET H22 72 2.959 0.688 1.962 - 2TET H23 73 2.806 0.721 1.797 - 2TET H24 74 2.903 0.596 1.711 - 2TET H25 75 2.814 0.707 1.619 - 2TET H26 76 3.217 0.869 1.672 - 2TET H27 77 3.408 0.861 1.822 - 2TET H28 78 2.960 0.814 2.182 - 2TET H29 79 2.920 0.741 2.414 - 2TET H30 80 3.049 0.559 2.517 - 2TET H31 81 3.267 0.515 2.145 - 2TET H32 82 3.262 0.424 2.505 - 2TET H33 83 3.367 0.283 2.276 - 2TET H34 84 3.108 0.276 2.288 - 2TET H35 85 3.040 0.317 2.440 - 2TET H36 86 3.170 0.199 2.439 - 2TET H37 87 3.518 0.631 1.941 - 2TET H38 88 3.720 0.618 2.094 - 3TET C45 89 3.485 0.426 2.362 - 3TET O5 90 3.490 0.506 2.452 - 3TET C46 91 3.593 0.387 2.275 - 3TET C47 92 3.724 0.401 2.323 - 3TET C48 93 3.829 0.354 2.249 - 3TET C49 94 3.812 0.307 2.118 - 3TET C50 95 3.922 0.284 2.029 - 3TET C51 96 3.956 0.158 1.966 - 3TET C52 97 4.060 0.165 1.873 - 3TET C53 98 4.130 0.279 1.836 - 3TET O6 99 4.225 0.274 1.739 - 3TET C54 100 4.279 0.394 1.677 - 3TET C55 101 4.100 0.395 1.904 - 3TET C56 102 3.992 0.400 1.990 - 3TET C57 103 3.899 0.025 2.004 - 3TET C58 104 3.869 -0.073 1.909 - 3TET C59 105 3.818 -0.197 1.949 - 3TET C60 106 3.799 -0.223 2.081 - 3TET C61 107 3.826 -0.129 2.179 - 3TET C62 108 3.881 -0.003 2.136 - 3TET C63 109 3.799 -0.168 2.324 - 3TET N3 110 3.809 -0.056 2.414 - 3TET C64 111 3.896 -0.281 2.367 - 3TET C65 112 3.676 0.299 2.070 - 3TET C66 113 3.569 0.344 2.143 - 3TET H39 114 3.744 0.447 2.419 - 3TET H40 115 3.928 0.366 2.294 - 3TET H41 116 4.089 0.080 1.812 - 3TET H42 117 4.356 0.438 1.740 - 3TET H43 118 4.206 0.470 1.649 - 3TET H44 119 4.327 0.361 1.583 - 3TET H45 120 4.154 0.485 1.878 - 3TET H46 121 3.968 0.491 2.044 - 3TET H47 122 3.874 -0.057 1.802 - 3TET H48 123 3.802 -0.272 1.873 - 3TET H49 124 3.753 -0.320 2.101 - 3TET H50 125 3.905 0.068 2.214 - 3TET H51 126 3.701 -0.217 2.328 - 3TET H52 127 3.885 -0.055 2.481 - 3TET H53 128 3.997 -0.241 2.378 - 3TET H54 129 3.898 -0.359 2.290 - 3TET H55 130 3.866 -0.323 2.463 - 3TET H56 131 3.662 0.248 1.975 - 3TET H57 132 3.469 0.340 2.102 - 4TET C67 133 3.700 0.021 2.448 - 4TET O7 134 3.601 -0.001 2.383 - 4TET C68 135 3.713 0.128 2.547 - 4TET C69 136 3.595 0.194 2.589 - 4TET C70 137 3.605 0.285 2.691 - 4TET C71 138 3.726 0.331 2.744 - 4TET C72 139 3.728 0.436 2.852 - 4TET C73 140 3.821 0.448 2.957 - 4TET C74 141 3.818 0.574 3.027 - 4TET C75 142 3.720 0.672 3.012 - 4TET O8 143 3.726 0.787 3.092 - 4TET C76 144 3.631 0.891 3.074 - 4TET C77 145 3.631 0.652 2.907 - 4TET C78 146 3.627 0.535 2.834 - 4TET C79 147 3.925 0.352 2.989 - 4TET C80 148 4.049 0.396 3.040 - 4TET C81 149 4.158 0.307 3.073 - 4TET C82 150 4.142 0.172 3.048 - 4TET C83 151 4.014 0.127 3.009 - 4TET C84 152 3.911 0.213 2.982 - 4TET C85 153 3.991 -0.028 2.988 - 4TET N4 154 3.956 -0.052 2.847 - 4TET C86 155 3.873 -0.082 3.076 - 4TET C87 156 3.839 0.279 2.688 - 4TET C88 157 3.831 0.179 2.593 - 4TET H58 158 3.496 0.164 2.555 - 4TET H59 159 3.515 0.332 2.729 - 4TET H60 160 3.879 0.592 3.114 - 4TET H61 161 3.526 0.860 3.077 - 4TET H62 162 3.659 0.935 2.978 - 4TET H63 163 3.637 0.964 3.156 - 4TET H64 164 3.551 0.725 2.897 - 4TET H65 165 3.562 0.532 2.747 - 4TET H66 166 4.063 0.501 3.062 - 4TET H67 167 4.241 0.353 3.125 - 4TET H68 168 4.224 0.100 3.061 - 4TET H69 169 3.813 0.171 2.960 - 4TET H70 170 4.081 -0.079 3.023 - 4TET H71 171 3.905 0.019 2.795 - 4TET H72 172 3.885 -0.041 3.177 - 4TET H73 173 3.879 -0.192 3.072 - 4TET H74 174 3.778 -0.040 3.041 - 4TET H75 175 3.938 0.311 2.720 - 4TET H76 176 3.924 0.140 2.553 - 5CAP C89 177 3.470 1.184 1.930 - 5CAP O9 178 3.462 1.182 2.075 - 5CAP H77 179 3.574 1.186 1.895 - 5CAP H78 180 3.414 1.274 1.899 - 5CAP H79 181 3.441 1.089 1.885 - 6CAP C90 182 4.338 -0.334 2.823 - 6CAP C91 183 4.258 -0.234 2.733 - 6CAP C92 184 4.220 -0.308 2.613 - 6CAP C93 185 4.347 -0.111 2.710 - 6CAP O10 186 4.150 -0.189 2.811 - 6CAP C94 187 4.051 -0.106 2.766 - 6CAP O11 188 4.026 -0.078 2.645 - 6CAP H80 189 4.292 -0.432 2.833 - 6CAP H81 190 4.350 -0.291 2.924 - 6CAP H82 191 4.437 -0.336 2.775 - 6CAP H83 192 4.308 -0.352 2.564 - 6CAP H84 193 4.176 -0.243 2.537 - 6CAP H85 194 4.154 -0.392 2.635 - 6CAP H86 195 4.378 -0.057 2.800 - 6CAP H87 196 4.439 -0.143 2.661 - 6CAP H88 197 4.283 -0.044 2.651 - 4.31954 4.31954 4.31954 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 79200.0 - 197 - 1TET C1 1 3.451 1.109 2.162 - 1TET O1 2 3.336 1.084 2.196 - 1TET C2 3 3.545 1.166 2.264 - 1TET C3 4 3.664 1.232 2.228 - 1TET C4 5 3.748 1.289 2.333 - 1TET C5 6 3.710 1.283 2.466 - 1TET C6 7 3.784 1.350 2.571 - 1TET C7 8 3.814 1.290 2.698 - 1TET C8 9 3.890 1.370 2.789 - 1TET C9 10 3.935 1.500 2.767 - 1TET O2 11 4.001 1.571 2.857 - 1TET C10 12 4.070 1.502 2.962 - 1TET C11 13 3.892 1.562 2.647 - 1TET C12 14 3.825 1.484 2.548 - 1TET C13 15 3.788 1.149 2.733 - 1TET C14 16 3.732 1.114 2.855 - 1TET C15 17 3.726 0.980 2.890 - 1TET C16 18 3.755 0.878 2.807 - 1TET C17 19 3.802 0.910 2.677 - 1TET C18 20 3.823 1.041 2.640 - 1TET C19 21 3.852 0.799 2.586 - 1TET N1 22 3.745 0.750 2.495 - 1TET C20 23 3.913 0.685 2.652 - 1TET C21 24 3.594 1.209 2.503 - 1TET C22 25 3.515 1.157 2.403 - 1TET H1 26 3.700 1.235 2.125 - 1TET H2 27 3.836 1.338 2.293 - 1TET H3 28 3.921 1.307 2.871 - 1TET H4 29 4.004 1.437 3.021 - 1TET H5 30 4.115 1.569 3.036 - 1TET H6 31 4.146 1.434 2.922 - 1TET H7 32 3.922 1.663 2.621 - 1TET H8 33 3.797 1.532 2.455 - 1TET H9 34 3.708 1.194 2.923 - 1TET H10 35 3.696 0.955 2.992 - 1TET H11 36 3.744 0.777 2.846 - 1TET H12 37 3.866 1.063 2.542 - 1TET H13 38 3.930 0.852 2.530 - 1TET H14 39 3.657 0.718 2.536 - 1TET H15 40 3.925 0.600 2.585 - 1TET H16 41 3.848 0.644 2.731 - 1TET H17 42 4.012 0.697 2.696 - 1TET H18 43 3.577 1.205 2.609 - 1TET H19 44 3.417 1.114 2.425 - 2TET C23 45 3.758 0.756 2.362 - 2TET O3 46 3.871 0.770 2.308 - 2TET C24 47 3.634 0.733 2.282 - 2TET C25 48 3.510 0.792 2.312 - 2TET C26 49 3.401 0.765 2.226 - 2TET C27 50 3.412 0.702 2.096 - 2TET C28 51 3.301 0.684 2.009 - 2TET C29 52 3.169 0.655 2.058 - 2TET C30 53 3.063 0.658 1.968 - 2TET C31 54 3.079 0.672 1.831 - 2TET O4 55 2.975 0.678 1.739 - 2TET C32 56 2.864 0.590 1.764 - 2TET C33 57 3.205 0.682 1.778 - 2TET C34 58 3.310 0.697 1.867 - 2TET C35 59 3.133 0.617 2.200 - 2TET C36 60 3.027 0.677 2.267 - 2TET C37 61 2.997 0.636 2.399 - 2TET C38 62 3.057 0.530 2.456 - 2TET C39 63 3.167 0.470 2.395 - 2TET C40 64 3.201 0.514 2.267 - 2TET C41 65 3.231 0.349 2.461 - 2TET N2 66 3.358 0.312 2.401 - 2TET C42 67 3.133 0.231 2.451 - 2TET C43 68 3.542 0.647 2.069 - 2TET C44 69 3.649 0.662 2.157 - 2TET H20 70 3.509 0.858 2.399 - 2TET H21 71 3.307 0.815 2.245 - 2TET H22 72 2.966 0.654 2.015 - 2TET H23 73 2.808 0.629 1.850 - 2TET H24 74 2.894 0.486 1.775 - 2TET H25 75 2.785 0.596 1.689 - 2TET H26 76 3.222 0.697 1.671 - 2TET H27 77 3.407 0.717 1.822 - 2TET H28 78 2.967 0.757 2.224 - 2TET H29 79 2.906 0.675 2.443 - 2TET H30 80 3.032 0.499 2.558 - 2TET H31 81 3.285 0.478 2.210 - 2TET H32 82 3.255 0.372 2.565 - 2TET H33 83 3.361 0.227 2.344 - 2TET H34 84 3.036 0.249 2.498 - 2TET H35 85 3.177 0.142 2.496 - 2TET H36 86 3.112 0.197 2.348 - 2TET H37 87 3.556 0.593 1.977 - 2TET H38 88 3.741 0.609 2.136 - 3TET C45 89 3.474 0.382 2.419 - 3TET O5 90 3.470 0.487 2.485 - 3TET C46 91 3.593 0.349 2.337 - 3TET C47 92 3.720 0.399 2.379 - 3TET C48 93 3.835 0.387 2.295 - 3TET C49 94 3.822 0.328 2.170 - 3TET C50 95 3.941 0.316 2.081 - 3TET C51 96 3.971 0.204 2.000 - 3TET C52 97 4.084 0.206 1.913 - 3TET C53 98 4.154 0.325 1.900 - 3TET O6 99 4.260 0.325 1.811 - 3TET C54 100 4.330 0.451 1.781 - 3TET C55 101 4.130 0.437 1.985 - 3TET C56 102 4.022 0.429 2.072 - 3TET C57 103 3.903 0.079 2.009 - 3TET C58 104 3.868 -0.002 1.895 - 3TET C59 105 3.798 -0.124 1.916 - 3TET C60 106 3.775 -0.172 2.045 - 3TET C61 107 3.805 -0.100 2.156 - 3TET C62 108 3.871 0.023 2.135 - 3TET C63 109 3.763 -0.150 2.295 - 3TET N3 110 3.757 -0.051 2.398 - 3TET C64 111 3.864 -0.251 2.339 - 3TET C65 112 3.702 0.264 2.130 - 3TET C66 113 3.588 0.279 2.213 - 3TET H39 114 3.727 0.450 2.474 - 3TET H40 115 3.926 0.430 2.334 - 3TET H41 116 4.114 0.118 1.860 - 3TET H42 117 4.375 0.488 1.874 - 3TET H43 118 4.254 0.520 1.743 - 3TET H44 119 4.403 0.439 1.701 - 3TET H45 120 4.192 0.526 1.978 - 3TET H46 121 3.998 0.518 2.130 - 3TET H47 122 3.883 0.030 1.793 - 3TET H48 123 3.767 -0.177 1.826 - 3TET H49 124 3.726 -0.269 2.057 - 3TET H50 125 3.906 0.071 2.225 - 3TET H51 126 3.666 -0.199 2.285 - 3TET H52 127 3.844 -0.040 2.450 - 3TET H53 128 3.841 -0.287 2.439 - 3TET H54 129 3.958 -0.196 2.353 - 3TET H55 130 3.880 -0.331 2.267 - 3TET H56 131 3.688 0.214 2.035 - 3TET H57 132 3.498 0.238 2.169 - 4TET C67 133 3.643 0.001 2.453 - 4TET O7 134 3.534 -0.019 2.395 - 4TET C68 135 3.645 0.102 2.559 - 4TET C69 136 3.533 0.133 2.640 - 4TET C70 137 3.543 0.238 2.734 - 4TET C71 138 3.663 0.302 2.766 - 4TET C72 139 3.676 0.406 2.864 - 4TET C73 140 3.785 0.419 2.954 - 4TET C74 141 3.784 0.527 3.046 - 4TET C75 142 3.672 0.613 3.057 - 4TET O8 143 3.672 0.709 3.159 - 4TET C76 144 3.546 0.768 3.195 - 4TET C77 145 3.570 0.594 2.962 - 4TET C78 146 3.572 0.497 2.863 - 4TET C79 147 3.901 0.327 2.973 - 4TET C80 148 4.033 0.372 2.987 - 4TET C81 149 4.141 0.296 2.995 - 4TET C82 150 4.123 0.152 2.996 - 4TET C83 151 3.991 0.102 2.975 - 4TET C84 152 3.881 0.184 2.972 - 4TET C85 153 3.980 -0.050 2.960 - 4TET N4 154 3.931 -0.086 2.823 - 4TET C86 155 3.888 -0.105 3.062 - 4TET C87 156 3.776 0.264 2.686 - 4TET C88 157 3.769 0.166 2.586 - 4TET H58 158 3.437 0.083 2.638 - 4TET H59 159 3.459 0.274 2.793 - 4TET H60 160 3.854 0.541 3.127 - 4TET H61 161 3.468 0.693 3.196 - 4TET H62 162 3.507 0.839 3.122 - 4TET H63 163 3.554 0.826 3.288 - 4TET H64 164 3.485 0.662 2.966 - 4TET H65 165 3.496 0.504 2.786 - 4TET H66 166 4.051 0.479 2.980 - 4TET H67 167 4.244 0.330 2.995 - 4TET H68 168 4.210 0.087 2.998 - 4TET H69 169 3.780 0.148 2.956 - 4TET H70 170 4.076 -0.100 2.977 - 4TET H71 171 3.831 -0.096 2.808 - 4TET H72 172 3.930 -0.093 3.161 - 4TET H73 173 3.887 -0.214 3.044 - 4TET H74 174 3.786 -0.068 3.050 - 4TET H75 175 3.875 0.299 2.711 - 4TET H76 176 3.860 0.147 2.531 - 5CAP C89 177 3.413 1.040 1.932 - 5CAP O9 178 3.499 1.097 2.038 - 5CAP H77 179 3.374 0.946 1.971 - 5CAP H78 180 3.472 1.013 1.843 - 5CAP H79 181 3.338 1.118 1.922 - 6CAP C90 182 4.338 0.082 2.665 - 6CAP C91 183 4.221 -0.005 2.614 - 6CAP C92 184 4.275 -0.138 2.564 - 6CAP C93 185 4.167 0.071 2.488 - 6CAP O10 186 4.139 -0.016 2.729 - 6CAP C94 187 4.013 -0.064 2.713 - 6CAP O11 188 3.956 -0.095 2.609 - 6CAP H80 189 4.402 0.023 2.731 - 6CAP H81 190 4.312 0.170 2.724 - 6CAP H82 191 4.401 0.115 2.582 - 6CAP H83 192 4.191 -0.190 2.516 - 6CAP H84 193 4.311 -0.196 2.649 - 6CAP H85 194 4.359 -0.114 2.500 - 6CAP H86 195 4.101 0.014 2.422 - 6CAP H87 196 4.113 0.161 2.521 - 6CAP H88 197 4.246 0.098 2.417 - 4.31727 4.31727 4.31727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 79400.0 - 197 - 1TET C1 1 3.475 1.191 2.145 - 1TET O1 2 3.567 1.229 2.075 - 1TET C2 3 3.502 1.196 2.294 - 1TET C3 4 3.406 1.152 2.387 - 1TET C4 5 3.433 1.161 2.522 - 1TET C5 6 3.561 1.202 2.572 - 1TET C6 7 3.586 1.211 2.719 - 1TET C7 8 3.715 1.181 2.774 - 1TET C8 9 3.729 1.197 2.913 - 1TET C9 10 3.623 1.225 2.997 - 1TET O2 11 3.662 1.225 3.129 - 1TET C10 12 3.569 1.265 3.229 - 1TET C11 13 3.494 1.251 2.943 - 1TET C12 14 3.475 1.252 2.807 - 1TET C13 15 3.835 1.131 2.707 - 1TET C14 16 3.957 1.207 2.714 - 1TET C15 17 4.071 1.160 2.641 - 1TET C16 18 4.053 1.041 2.564 - 1TET C17 19 3.937 0.958 2.564 - 1TET C18 20 3.828 1.005 2.642 - 1TET C19 21 3.940 0.840 2.472 - 1TET N1 22 3.813 0.822 2.400 - 1TET C20 23 3.989 0.715 2.539 - 1TET C21 24 3.661 1.236 2.474 - 1TET C22 25 3.632 1.227 2.340 - 1TET H1 26 3.310 1.119 2.349 - 1TET H2 27 3.346 1.131 2.580 - 1TET H3 28 3.826 1.189 2.960 - 1TET H4 29 3.485 1.195 3.228 - 1TET H5 30 3.537 1.369 3.215 - 1TET H6 31 3.617 1.246 3.325 - 1TET H7 32 3.410 1.279 3.008 - 1TET H8 33 3.375 1.268 2.766 - 1TET H9 34 3.968 1.298 2.772 - 1TET H10 35 4.158 1.224 2.634 - 1TET H11 36 4.139 1.007 2.508 - 1TET H12 37 3.734 0.951 2.643 - 1TET H13 38 4.019 0.863 2.399 - 1TET H14 39 3.728 0.833 2.454 - 1TET H15 40 3.917 0.682 2.615 - 1TET H16 41 4.088 0.722 2.583 - 1TET H17 42 4.001 0.640 2.460 - 1TET H18 43 3.756 1.282 2.498 - 1TET H19 44 3.709 1.261 2.272 - 2TET C23 45 3.798 0.788 2.268 - 2TET O3 46 3.899 0.762 2.205 - 2TET C24 47 3.669 0.788 2.195 - 2TET C25 48 3.549 0.803 2.269 - 2TET C26 49 3.430 0.804 2.197 - 2TET C27 50 3.423 0.771 2.059 - 2TET C28 51 3.292 0.774 1.989 - 2TET C29 52 3.169 0.733 2.043 - 2TET C30 53 3.056 0.731 1.954 - 2TET C31 54 3.067 0.779 1.827 - 2TET O4 55 2.959 0.779 1.747 - 2TET C32 56 2.870 0.663 1.752 - 2TET C33 57 3.184 0.828 1.776 - 2TET C34 58 3.295 0.826 1.860 - 2TET C35 59 3.146 0.685 2.177 - 2TET C36 60 3.034 0.723 2.245 - 2TET C37 61 2.998 0.665 2.364 - 2TET C38 62 3.063 0.553 2.414 - 2TET C39 63 3.187 0.517 2.354 - 2TET C40 64 3.217 0.581 2.227 - 2TET C41 65 3.266 0.401 2.418 - 2TET N2 66 3.386 0.370 2.347 - 2TET C42 67 3.183 0.271 2.422 - 2TET C43 68 3.541 0.741 1.996 - 2TET C44 69 3.662 0.758 2.063 - 2TET H20 70 3.555 0.833 2.373 - 2TET H21 71 3.342 0.834 2.254 - 2TET H22 72 2.963 0.692 1.994 - 2TET H23 73 2.822 0.656 1.654 - 2TET H24 74 2.789 0.676 1.826 - 2TET H25 75 2.924 0.569 1.765 - 2TET H26 76 3.176 0.862 1.674 - 2TET H27 77 3.386 0.867 1.817 - 2TET H28 78 2.967 0.799 2.204 - 2TET H29 79 2.908 0.693 2.421 - 2TET H30 80 3.032 0.510 2.509 - 2TET H31 81 3.301 0.541 2.171 - 2TET H32 82 3.288 0.421 2.523 - 2TET H33 83 3.378 0.296 2.277 - 2TET H34 84 3.097 0.273 2.489 - 2TET H35 85 3.250 0.197 2.466 - 2TET H36 86 3.147 0.238 2.324 - 2TET H37 87 3.544 0.711 1.891 - 2TET H38 88 3.752 0.725 2.013 - 3TET C45 89 3.506 0.435 2.361 - 3TET O5 90 3.514 0.512 2.453 - 3TET C46 91 3.623 0.410 2.276 - 3TET C47 92 3.746 0.458 2.324 - 3TET C48 93 3.864 0.418 2.257 - 3TET C49 94 3.854 0.350 2.131 - 3TET C50 95 3.979 0.312 2.055 - 3TET C51 96 3.990 0.182 2.002 - 3TET C52 97 4.106 0.153 1.927 - 3TET C53 98 4.203 0.247 1.891 - 3TET O6 99 4.321 0.223 1.822 - 3TET C54 100 4.339 0.106 1.743 - 3TET C55 101 4.182 0.385 1.936 - 3TET C56 102 4.067 0.411 2.003 - 3TET C57 103 3.893 0.072 2.030 - 3TET C58 104 3.825 0.005 1.930 - 3TET C59 105 3.732 -0.097 1.952 - 3TET C60 106 3.708 -0.135 2.086 - 3TET C61 107 3.773 -0.080 2.192 - 3TET C62 108 3.862 0.028 2.159 - 3TET C63 109 3.743 -0.129 2.333 - 3TET N3 110 3.754 -0.019 2.427 - 3TET C64 111 3.830 -0.242 2.369 - 3TET C65 112 3.726 0.329 2.073 - 3TET C66 113 3.613 0.355 2.146 - 3TET H39 114 3.760 0.519 2.412 - 3TET H40 115 3.958 0.459 2.292 - 3TET H41 116 4.116 0.053 1.885 - 3TET H42 117 4.424 0.121 1.674 - 3TET H43 118 4.252 0.079 1.683 - 3TET H44 119 4.362 0.021 1.808 - 3TET H45 120 4.256 0.460 1.909 - 3TET H46 121 4.043 0.514 2.028 - 3TET H47 122 3.834 0.029 1.824 - 3TET H48 123 3.683 -0.158 1.877 - 3TET H49 124 3.639 -0.216 2.102 - 3TET H50 125 3.910 0.084 2.239 - 3TET H51 126 3.640 -0.163 2.342 - 3TET H52 127 3.839 -0.016 2.485 - 3TET H53 128 3.935 -0.215 2.382 - 3TET H54 129 3.822 -0.325 2.299 - 3TET H55 130 3.805 -0.285 2.466 - 3TET H56 131 3.716 0.295 1.970 - 3TET H57 132 3.512 0.346 2.110 - 4TET C67 133 3.653 0.072 2.458 - 4TET O7 134 3.537 0.063 2.414 - 4TET C68 135 3.686 0.184 2.550 - 4TET C69 136 3.583 0.251 2.611 - 4TET C70 137 3.603 0.350 2.703 - 4TET C71 138 3.741 0.384 2.738 - 4TET C72 139 3.764 0.476 2.847 - 4TET C73 140 3.854 0.455 2.952 - 4TET C74 141 3.868 0.550 3.049 - 4TET C75 142 3.809 0.675 3.038 - 4TET O8 143 3.842 0.762 3.137 - 4TET C76 144 3.780 0.889 3.143 - 4TET C77 145 3.722 0.701 2.930 - 4TET C78 146 3.700 0.603 2.837 - 4TET C79 147 3.938 0.332 2.972 - 4TET C80 148 4.080 0.344 2.987 - 4TET C81 149 4.165 0.236 2.983 - 4TET C82 150 4.099 0.109 2.980 - 4TET C83 151 3.963 0.091 2.960 - 4TET C84 152 3.883 0.204 2.965 - 4TET C85 153 3.913 -0.048 2.933 - 4TET N4 154 3.905 -0.068 2.786 - 4TET C86 155 3.777 -0.075 3.003 - 4TET C87 156 3.847 0.318 2.678 - 4TET C88 157 3.817 0.217 2.587 - 4TET H58 158 3.478 0.229 2.593 - 4TET H59 159 3.526 0.402 2.759 - 4TET H60 160 3.938 0.523 3.128 - 4TET H61 161 3.784 0.921 3.247 - 4TET H62 162 3.673 0.886 3.117 - 4TET H63 163 3.831 0.965 3.084 - 4TET H64 164 3.678 0.799 2.911 - 4TET H65 165 3.637 0.630 2.753 - 4TET H66 166 4.115 0.447 2.983 - 4TET H67 167 4.273 0.230 2.979 - 4TET H68 168 4.166 0.022 2.986 - 4TET H69 169 3.778 0.191 2.942 - 4TET H70 170 3.982 -0.123 2.974 - 4TET H71 171 3.836 -0.015 2.735 - 4TET H72 172 3.703 0.003 2.982 - 4TET H73 173 3.789 -0.081 3.112 - 4TET H74 174 3.739 -0.171 2.968 - 4TET H75 175 3.948 0.351 2.695 - 4TET H76 176 3.899 0.164 2.540 - 5CAP C89 177 3.317 1.164 1.966 - 5CAP O9 178 3.355 1.152 2.105 - 5CAP H77 179 3.385 1.112 1.898 - 5CAP H78 180 3.319 1.266 1.926 - 5CAP H79 181 3.218 1.121 1.948 - 6CAP C90 182 4.346 -0.206 2.828 - 6CAP C91 183 4.253 -0.168 2.706 - 6CAP C92 184 4.248 -0.282 2.604 - 6CAP C93 185 4.319 -0.045 2.648 - 6CAP O10 186 4.133 -0.140 2.777 - 6CAP C94 187 4.021 -0.090 2.715 - 6CAP O11 188 4.005 -0.071 2.594 - 6CAP H80 189 4.446 -0.227 2.789 - 6CAP H81 190 4.308 -0.293 2.882 - 6CAP H82 191 4.350 -0.123 2.900 - 6CAP H83 192 4.211 -0.375 2.649 - 6CAP H84 193 4.350 -0.298 2.564 - 6CAP H85 194 4.183 -0.255 2.520 - 6CAP H86 195 4.337 0.027 2.729 - 6CAP H87 196 4.415 -0.068 2.601 - 6CAP H88 197 4.254 0.001 2.574 - 4.31948 4.31948 4.31948 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80000.0 - 197 - 1TET C1 1 3.540 1.072 2.054 - 1TET O1 2 3.428 1.089 2.015 - 1TET C2 3 3.568 1.124 2.187 - 1TET C3 4 3.465 1.148 2.274 - 1TET C4 5 3.488 1.195 2.403 - 1TET C5 6 3.612 1.228 2.452 - 1TET C6 7 3.636 1.301 2.579 - 1TET C7 8 3.753 1.282 2.667 - 1TET C8 9 3.758 1.366 2.778 - 1TET C9 10 3.662 1.466 2.804 - 1TET O2 11 3.671 1.534 2.922 - 1TET C10 12 3.580 1.648 2.942 - 1TET C11 13 3.551 1.477 2.719 - 1TET C12 14 3.537 1.392 2.610 - 1TET C13 15 3.844 1.171 2.649 - 1TET C14 16 3.979 1.196 2.658 - 1TET C15 17 4.074 1.095 2.631 - 1TET C16 18 4.041 0.963 2.606 - 1TET C17 19 3.901 0.931 2.600 - 1TET C18 20 3.808 1.035 2.625 - 1TET C19 21 3.862 0.781 2.581 - 1TET N1 22 3.750 0.773 2.491 - 1TET C20 23 3.829 0.730 2.714 - 1TET C21 24 3.719 1.197 2.361 - 1TET C22 25 3.696 1.144 2.232 - 1TET H1 26 3.360 1.132 2.251 - 1TET H2 27 3.404 1.203 2.471 - 1TET H3 28 3.840 1.361 2.849 - 1TET H4 29 3.606 1.719 2.863 - 1TET H5 30 3.602 1.689 3.042 - 1TET H6 31 3.474 1.622 2.939 - 1TET H7 32 3.477 1.553 2.738 - 1TET H8 33 3.450 1.402 2.545 - 1TET H9 34 4.008 1.298 2.681 - 1TET H10 35 4.178 1.124 2.644 - 1TET H11 36 4.123 0.892 2.599 - 1TET H12 37 3.703 1.009 2.620 - 1TET H13 38 3.948 0.735 2.533 - 1TET H14 39 3.660 0.739 2.526 - 1TET H15 40 3.767 0.801 2.768 - 1TET H16 41 3.919 0.710 2.771 - 1TET H17 42 3.771 0.637 2.709 - 1TET H18 43 3.821 1.207 2.395 - 1TET H19 44 3.781 1.111 2.175 - 2TET C23 45 3.764 0.774 2.351 - 2TET O3 46 3.874 0.781 2.302 - 2TET C24 47 3.648 0.764 2.262 - 2TET C25 48 3.664 0.733 2.128 - 2TET C26 49 3.549 0.710 2.048 - 2TET C27 50 3.412 0.724 2.095 - 2TET C28 51 3.292 0.701 2.008 - 2TET C29 52 3.167 0.648 2.061 - 2TET C30 53 3.062 0.629 1.967 - 2TET C31 54 3.077 0.654 1.827 - 2TET O4 55 2.977 0.613 1.740 - 2TET C32 56 2.989 0.626 1.600 - 2TET C33 57 3.199 0.707 1.780 - 2TET C34 58 3.299 0.729 1.871 - 2TET C35 59 3.145 0.607 2.195 - 2TET C36 60 3.030 0.660 2.260 - 2TET C37 61 2.993 0.620 2.393 - 2TET C38 62 3.076 0.528 2.459 - 2TET C39 63 3.189 0.478 2.392 - 2TET C40 64 3.224 0.516 2.262 - 2TET C41 65 3.274 0.373 2.461 - 2TET N2 66 3.405 0.355 2.402 - 2TET C42 67 3.200 0.236 2.467 - 2TET C43 68 3.403 0.772 2.228 - 2TET C44 69 3.517 0.791 2.309 - 2TET H20 70 3.763 0.710 2.088 - 2TET H21 71 3.567 0.680 1.945 - 2TET H22 72 2.966 0.593 2.004 - 2TET H23 73 2.897 0.587 1.557 - 2TET H24 74 3.070 0.558 1.567 - 2TET H25 75 3.009 0.728 1.567 - 2TET H26 76 3.207 0.727 1.674 - 2TET H27 77 3.384 0.787 1.838 - 2TET H28 78 2.967 0.732 2.210 - 2TET H29 79 2.904 0.652 2.446 - 2TET H30 80 3.041 0.489 2.553 - 2TET H31 81 3.311 0.478 2.209 - 2TET H32 82 3.296 0.402 2.565 - 2TET H33 83 3.416 0.278 2.338 - 2TET H34 84 3.108 0.252 2.525 - 2TET H35 85 3.266 0.161 2.510 - 2TET H36 86 3.173 0.198 2.368 - 2TET H37 87 3.308 0.795 2.277 - 2TET H38 88 3.495 0.827 2.409 - 3TET C45 89 3.515 0.437 2.423 - 3TET O5 90 3.508 0.529 2.503 - 3TET C46 91 3.631 0.420 2.331 - 3TET C47 92 3.759 0.436 2.385 - 3TET C48 93 3.873 0.428 2.307 - 3TET C49 94 3.859 0.392 2.170 - 3TET C50 95 3.979 0.377 2.082 - 3TET C51 96 3.994 0.259 2.004 - 3TET C52 97 4.103 0.253 1.918 - 3TET C53 98 4.188 0.359 1.902 - 3TET O6 99 4.277 0.338 1.800 - 3TET C54 100 4.372 0.441 1.780 - 3TET C55 101 4.170 0.477 1.976 - 3TET C56 102 4.066 0.484 2.069 - 3TET C57 103 3.903 0.141 2.023 - 3TET C58 104 3.849 0.089 1.905 - 3TET C59 105 3.766 -0.023 1.914 - 3TET C60 106 3.737 -0.086 2.033 - 3TET C61 107 3.792 -0.031 2.156 - 3TET C62 108 3.877 0.081 2.150 - 3TET C63 109 3.754 -0.096 2.295 - 3TET N3 110 3.757 0.000 2.406 - 3TET C64 111 3.843 -0.211 2.329 - 3TET C65 112 3.731 0.369 2.120 - 3TET C66 113 3.619 0.379 2.202 - 3TET H39 114 3.780 0.464 2.488 - 3TET H40 115 3.969 0.444 2.354 - 3TET H41 116 4.120 0.162 1.860 - 3TET H42 117 4.431 0.409 1.694 - 3TET H43 118 4.446 0.450 1.860 - 3TET H44 119 4.331 0.540 1.759 - 3TET H45 120 4.240 0.561 1.971 - 3TET H46 121 4.044 0.574 2.127 - 3TET H47 122 3.854 0.143 1.812 - 3TET H48 123 3.727 -0.067 1.822 - 3TET H49 124 3.672 -0.172 2.027 - 3TET H50 125 3.922 0.121 2.240 - 3TET H51 126 3.652 -0.137 2.286 - 3TET H52 127 3.844 0.013 2.456 - 3TET H53 128 3.947 -0.184 2.347 - 3TET H54 129 3.839 -0.284 2.248 - 3TET H55 130 3.797 -0.261 2.414 - 3TET H56 131 3.712 0.338 2.018 - 3TET H57 132 3.518 0.358 2.169 - 4TET C67 133 3.651 0.076 2.453 - 4TET O7 134 3.540 0.066 2.398 - 4TET C68 135 3.670 0.152 2.576 - 4TET C69 136 3.563 0.186 2.660 - 4TET C70 137 3.584 0.264 2.775 - 4TET C71 138 3.711 0.311 2.810 - 4TET C72 139 3.730 0.394 2.925 - 4TET C73 140 3.820 0.361 3.034 - 4TET C74 141 3.814 0.452 3.140 - 4TET C75 142 3.737 0.569 3.144 - 4TET O8 143 3.756 0.648 3.255 - 4TET C76 144 3.715 0.786 3.248 - 4TET C77 145 3.637 0.588 3.046 - 4TET C78 146 3.635 0.503 2.937 - 4TET C79 147 3.916 0.253 3.037 - 4TET C80 148 4.054 0.276 3.063 - 4TET C81 149 4.147 0.174 3.061 - 4TET C82 150 4.100 0.044 3.033 - 4TET C83 151 3.968 0.016 3.014 - 4TET C84 152 3.876 0.120 3.008 - 4TET C85 153 3.930 -0.126 2.999 - 4TET N4 154 3.871 -0.133 2.870 - 4TET C86 155 3.819 -0.167 3.094 - 4TET C87 156 3.816 0.275 2.729 - 4TET C88 157 3.794 0.198 2.613 - 4TET H58 158 3.459 0.160 2.642 - 4TET H59 159 3.501 0.283 2.841 - 4TET H60 160 3.886 0.439 3.221 - 4TET H61 161 3.763 0.836 3.164 - 4TET H62 162 3.743 0.830 3.345 - 4TET H63 163 3.605 0.783 3.242 - 4TET H64 164 3.575 0.676 3.039 - 4TET H65 165 3.567 0.522 2.855 - 4TET H66 166 4.086 0.378 3.085 - 4TET H67 167 4.250 0.196 3.084 - 4TET H68 168 4.166 -0.043 3.033 - 4TET H69 169 3.771 0.098 2.992 - 4TET H70 170 4.015 -0.195 3.016 - 4TET H71 171 3.770 -0.135 2.855 - 4TET H72 172 3.848 -0.136 3.195 - 4TET H73 173 3.797 -0.275 3.097 - 4TET H74 174 3.727 -0.116 3.066 - 4TET H75 175 3.918 0.304 2.753 - 4TET H76 176 3.879 0.169 2.551 - 5CAP C89 177 3.613 1.015 1.841 - 5CAP O9 178 3.638 1.026 1.980 - 5CAP H77 179 3.578 1.115 1.812 - 5CAP H78 180 3.526 0.951 1.823 - 5CAP H79 181 3.699 0.976 1.786 - 6CAP C90 182 4.161 -0.280 2.608 - 6CAP C91 183 4.167 -0.137 2.667 - 6CAP C92 184 4.163 -0.021 2.561 - 6CAP C93 185 4.308 -0.129 2.734 - 6CAP O10 186 4.077 -0.112 2.769 - 6CAP C94 187 3.946 -0.132 2.758 - 6CAP O11 188 3.887 -0.126 2.651 - 6CAP H80 189 4.236 -0.295 2.531 - 6CAP H81 190 4.060 -0.298 2.569 - 6CAP H82 191 4.176 -0.343 2.697 - 6CAP H83 192 4.158 0.077 2.606 - 6CAP H84 193 4.073 -0.021 2.500 - 6CAP H85 194 4.253 -0.030 2.498 - 6CAP H86 195 4.386 -0.138 2.659 - 6CAP H87 196 4.322 -0.032 2.784 - 6CAP H88 197 4.333 -0.208 2.804 - 4.32589 4.32589 4.32589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 81200.0 - 197 - 1TET C1 1 3.230 1.093 2.338 - 1TET O1 2 3.121 1.085 2.393 - 1TET C2 3 3.347 1.122 2.425 - 1TET C3 4 3.329 1.127 2.564 - 1TET C4 5 3.432 1.172 2.641 - 1TET C5 6 3.548 1.221 2.588 - 1TET C6 7 3.652 1.298 2.669 - 1TET C7 8 3.793 1.298 2.660 - 1TET C8 9 3.877 1.380 2.740 - 1TET C9 10 3.814 1.456 2.843 - 1TET O2 11 3.890 1.544 2.916 - 1TET C10 12 3.822 1.625 3.011 - 1TET C11 13 3.671 1.450 2.858 - 1TET C12 14 3.596 1.385 2.769 - 1TET C13 15 3.868 1.201 2.568 - 1TET C14 16 3.964 1.255 2.480 - 1TET C15 17 4.026 1.169 2.392 - 1TET C16 18 4.003 1.028 2.391 - 1TET C17 19 3.906 0.976 2.476 - 1TET C18 20 3.838 1.069 2.565 - 1TET C19 21 3.873 0.827 2.466 - 1TET N1 22 3.749 0.803 2.402 - 1TET C20 23 3.856 0.764 2.608 - 1TET C21 24 3.573 1.209 2.453 - 1TET C22 25 3.471 1.166 2.371 - 1TET H1 26 3.235 1.103 2.612 - 1TET H2 27 3.418 1.185 2.748 - 1TET H3 28 3.984 1.360 2.736 - 1TET H4 29 3.892 1.695 3.058 - 1TET H5 30 3.774 1.571 3.093 - 1TET H6 31 3.754 1.694 2.959 - 1TET H7 32 3.613 1.513 2.924 - 1TET H8 33 3.488 1.386 2.783 - 1TET H9 34 3.981 1.362 2.486 - 1TET H10 35 4.103 1.200 2.322 - 1TET H11 36 4.052 0.956 2.326 - 1TET H12 37 3.770 1.027 2.639 - 1TET H13 38 3.958 0.779 2.415 - 1TET H14 39 3.662 0.822 2.452 - 1TET H15 40 3.768 0.796 2.664 - 1TET H16 41 3.941 0.789 2.673 - 1TET H17 42 3.860 0.655 2.591 - 1TET H18 43 3.665 1.248 2.410 - 1TET H19 44 3.477 1.160 2.263 - 2TET C23 45 3.735 0.749 2.274 - 2TET O3 46 3.834 0.722 2.210 - 2TET C24 47 3.600 0.738 2.214 - 2TET C25 48 3.581 0.685 2.087 - 2TET C26 49 3.461 0.687 2.030 - 2TET C27 50 3.338 0.724 2.094 - 2TET C28 51 3.209 0.717 2.026 - 2TET C29 52 3.086 0.683 2.086 - 2TET C30 53 2.966 0.685 2.012 - 2TET C31 54 2.972 0.710 1.876 - 2TET O4 55 2.857 0.696 1.806 - 2TET C32 56 2.859 0.745 1.669 - 2TET C33 57 3.099 0.747 1.818 - 2TET C34 58 3.214 0.745 1.896 - 2TET C35 59 3.073 0.630 2.222 - 2TET C36 60 2.980 0.684 2.310 - 2TET C37 61 2.978 0.638 2.443 - 2TET C38 62 3.072 0.548 2.484 - 2TET C39 63 3.161 0.491 2.395 - 2TET C40 64 3.156 0.523 2.266 - 2TET C41 65 3.267 0.388 2.449 - 2TET N2 66 3.391 0.379 2.365 - 2TET C42 67 3.195 0.260 2.440 - 2TET C43 68 3.355 0.774 2.225 - 2TET C44 69 3.488 0.788 2.282 - 2TET H20 70 3.669 0.655 2.030 - 2TET H21 71 3.467 0.640 1.932 - 2TET H22 72 2.871 0.666 2.061 - 2TET H23 73 2.939 0.694 1.615 - 2TET H24 74 2.869 0.853 1.650 - 2TET H25 75 2.764 0.717 1.623 - 2TET H26 76 3.096 0.778 1.714 - 2TET H27 77 3.302 0.781 1.844 - 2TET H28 78 2.911 0.763 2.282 - 2TET H29 79 2.919 0.680 2.523 - 2TET H30 80 3.079 0.534 2.591 - 2TET H31 81 3.224 0.490 2.188 - 2TET H32 82 3.288 0.408 2.554 - 2TET H33 83 3.407 0.293 2.314 - 2TET H34 84 3.184 0.229 2.336 - 2TET H35 85 3.099 0.262 2.492 - 2TET H36 86 3.258 0.191 2.497 - 2TET H37 87 3.264 0.815 2.266 - 2TET H38 88 3.492 0.835 2.381 - 3TET C45 89 3.510 0.444 2.399 - 3TET O5 90 3.511 0.532 2.484 - 3TET C46 91 3.626 0.406 2.323 - 3TET C47 92 3.757 0.431 2.371 - 3TET C48 93 3.869 0.403 2.292 - 3TET C49 94 3.852 0.349 2.165 - 3TET C50 95 3.978 0.305 2.093 - 3TET C51 96 3.991 0.180 2.025 - 3TET C52 97 4.109 0.149 1.950 - 3TET C53 98 4.216 0.241 1.940 - 3TET O6 99 4.334 0.225 1.871 - 3TET C54 100 4.354 0.123 1.772 - 3TET C55 101 4.197 0.364 2.011 - 3TET C56 102 4.085 0.393 2.082 - 3TET C57 103 3.886 0.081 2.038 - 3TET C58 104 3.821 0.033 1.923 - 3TET C59 105 3.727 -0.070 1.934 - 3TET C60 106 3.704 -0.124 2.062 - 3TET C61 107 3.763 -0.071 2.181 - 3TET C62 108 3.864 0.022 2.168 - 3TET C63 109 3.736 -0.134 2.316 - 3TET N3 110 3.761 -0.039 2.422 - 3TET C64 111 3.830 -0.262 2.333 - 3TET C65 112 3.721 0.328 2.118 - 3TET C66 113 3.608 0.353 2.197 - 3TET H39 114 3.775 0.471 2.469 - 3TET H40 115 3.964 0.431 2.336 - 3TET H41 116 4.128 0.051 1.907 - 3TET H42 117 4.292 0.129 1.682 - 3TET H43 118 4.334 0.023 1.808 - 3TET H44 119 4.461 0.120 1.747 - 3TET H45 120 4.279 0.435 2.000 - 3TET H46 121 4.078 0.491 2.129 - 3TET H47 122 3.851 0.066 1.824 - 3TET H48 123 3.677 -0.105 1.843 - 3TET H49 124 3.630 -0.203 2.065 - 3TET H50 125 3.916 0.069 2.250 - 3TET H51 126 3.630 -0.161 2.323 - 3TET H52 127 3.852 -0.049 2.468 - 3TET H53 128 3.930 -0.241 2.294 - 3TET H54 129 3.782 -0.341 2.274 - 3TET H55 130 3.841 -0.292 2.437 - 3TET H56 131 3.706 0.290 2.017 - 3TET H57 132 3.511 0.340 2.153 - 4TET C67 133 3.663 0.040 2.475 - 4TET O7 134 3.551 0.042 2.437 - 4TET C68 135 3.700 0.144 2.575 - 4TET C69 136 3.606 0.204 2.658 - 4TET C70 137 3.646 0.305 2.753 - 4TET C71 138 3.776 0.341 2.770 - 4TET C72 139 3.815 0.445 2.869 - 4TET C73 140 3.933 0.440 2.950 - 4TET C74 141 3.975 0.552 3.018 - 4TET C75 142 3.910 0.670 3.013 - 4TET O8 143 3.959 0.773 3.082 - 4TET C76 144 3.935 0.909 3.045 - 4TET C77 145 3.787 0.676 2.951 - 4TET C78 146 3.743 0.561 2.873 - 4TET C79 147 4.021 0.313 2.966 - 4TET C80 148 4.162 0.317 2.982 - 4TET C81 149 4.243 0.207 2.996 - 4TET C82 150 4.188 0.086 2.984 - 4TET C83 151 4.049 0.072 2.968 - 4TET C84 152 3.965 0.187 2.958 - 4TET C85 153 3.984 -0.066 2.968 - 4TET N4 154 3.941 -0.083 2.835 - 4TET C86 155 3.870 -0.080 3.072 - 4TET C87 156 3.867 0.280 2.678 - 4TET C88 157 3.832 0.187 2.587 - 4TET H58 158 3.499 0.180 2.653 - 4TET H59 159 3.569 0.342 2.822 - 4TET H60 160 4.068 0.549 3.076 - 4TET H61 161 3.950 0.915 2.937 - 4TET H62 162 3.996 0.982 3.100 - 4TET H63 163 3.832 0.935 3.067 - 4TET H64 164 3.725 0.765 2.945 - 4TET H65 165 3.650 0.575 2.819 - 4TET H66 166 4.208 0.415 2.984 - 4TET H67 167 4.351 0.220 2.995 - 4TET H68 168 4.253 -0.001 2.983 - 4TET H69 169 3.859 0.179 2.940 - 4TET H70 170 4.062 -0.138 2.992 - 4TET H71 171 3.846 -0.052 2.813 - 4TET H72 172 3.906 -0.044 3.169 - 4TET H73 173 3.848 -0.185 3.091 - 4TET H74 174 3.778 -0.029 3.041 - 4TET H75 175 3.972 0.307 2.688 - 4TET H76 176 3.908 0.136 2.527 - 5CAP C89 177 3.133 1.063 2.125 - 5CAP O9 178 3.247 1.095 2.204 - 5CAP H77 179 3.057 1.139 2.142 - 5CAP H78 180 3.092 0.964 2.147 - 5CAP H79 181 3.165 1.064 2.019 - 6CAP C90 182 4.173 -0.313 2.567 - 6CAP C91 183 4.242 -0.208 2.650 - 6CAP C92 184 4.275 -0.084 2.575 - 6CAP C93 185 4.372 -0.261 2.714 - 6CAP O10 186 4.153 -0.166 2.760 - 6CAP C94 187 4.023 -0.126 2.736 - 6CAP O11 188 3.969 -0.114 2.626 - 6CAP H80 189 4.104 -0.269 2.495 - 6CAP H81 190 4.118 -0.383 2.631 - 6CAP H82 191 4.237 -0.376 2.504 - 6CAP H83 192 4.344 -0.093 2.491 - 6CAP H84 193 4.312 -0.006 2.643 - 6CAP H85 194 4.192 -0.031 2.525 - 6CAP H86 195 4.425 -0.184 2.771 - 6CAP H87 196 4.347 -0.339 2.785 - 6CAP H88 197 4.437 -0.300 2.635 - 4.31704 4.31704 4.31704 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 81600.0 - 197 - 1TET C1 1 3.913 1.675 2.134 - 1TET O1 2 4.000 1.658 2.056 - 1TET C2 3 3.884 1.573 2.238 - 1TET C3 4 3.774 1.584 2.322 - 1TET C4 5 3.752 1.492 2.427 - 1TET C5 6 3.846 1.392 2.453 - 1TET C6 7 3.825 1.294 2.564 - 1TET C7 8 3.850 1.150 2.558 - 1TET C8 9 3.853 1.084 2.682 - 1TET C9 10 3.815 1.147 2.807 - 1TET O2 11 3.813 1.085 2.926 - 1TET C10 12 3.778 0.946 2.919 - 1TET C11 13 3.791 1.279 2.805 - 1TET C12 14 3.801 1.356 2.687 - 1TET C13 15 3.865 1.075 2.431 - 1TET C14 16 3.961 0.968 2.421 - 1TET C15 17 3.962 0.899 2.301 - 1TET C16 18 3.877 0.932 2.192 - 1TET C17 19 3.785 1.035 2.198 - 1TET C18 20 3.778 1.104 2.322 - 1TET C19 21 3.696 1.082 2.086 - 1TET N1 22 3.584 0.996 2.080 - 1TET C20 23 3.780 1.084 1.955 - 1TET C21 24 3.957 1.381 2.365 - 1TET C22 25 3.972 1.466 2.253 - 1TET H1 26 3.707 1.668 2.308 - 1TET H2 27 3.659 1.501 2.481 - 1TET H3 28 3.871 0.977 2.686 - 1TET H4 29 3.741 0.909 3.015 - 1TET H5 30 3.863 0.889 2.882 - 1TET H6 31 3.695 0.928 2.850 - 1TET H7 32 3.783 1.333 2.899 - 1TET H8 33 3.784 1.462 2.699 - 1TET H9 34 4.027 0.953 2.506 - 1TET H10 35 4.032 0.818 2.293 - 1TET H11 36 3.882 0.882 2.096 - 1TET H12 37 3.700 1.179 2.326 - 1TET H13 38 3.672 1.186 2.113 - 1TET H14 39 3.578 0.906 2.128 - 1TET H15 40 3.732 1.141 1.874 - 1TET H16 41 3.802 0.984 1.921 - 1TET H17 42 3.879 1.128 1.977 - 1TET H18 43 4.039 1.312 2.390 - 1TET H19 44 4.058 1.454 2.187 - 2TET C23 45 3.471 1.027 2.016 - 2TET O3 46 3.459 1.133 1.949 - 2TET C24 47 3.350 0.947 2.034 - 2TET C25 48 3.353 0.804 2.012 - 2TET C26 49 3.237 0.729 2.039 - 2TET C27 50 3.122 0.785 2.085 - 2TET C28 51 3.006 0.712 2.117 - 2TET C29 52 3.003 0.584 2.179 - 2TET C30 53 2.874 0.518 2.197 - 2TET C31 54 2.750 0.574 2.145 - 2TET O4 55 2.641 0.497 2.172 - 2TET C32 56 2.517 0.542 2.124 - 2TET C33 57 2.758 0.697 2.080 - 2TET C34 58 2.879 0.761 2.067 - 2TET C35 59 3.125 0.512 2.225 - 2TET C36 60 3.145 0.382 2.184 - 2TET C37 61 3.261 0.316 2.219 - 2TET C38 62 3.359 0.376 2.292 - 2TET C39 63 3.345 0.513 2.330 - 2TET C40 64 3.225 0.576 2.301 - 2TET C41 65 3.457 0.582 2.402 - 2TET N2 66 3.584 0.547 2.344 - 2TET C42 67 3.448 0.552 2.551 - 2TET C43 68 3.117 0.922 2.103 - 2TET C44 69 3.232 1.001 2.073 - 2TET H20 70 3.447 0.759 1.981 - 2TET H21 71 3.238 0.621 2.031 - 2TET H22 72 2.879 0.420 2.240 - 2TET H23 73 2.436 0.470 2.134 - 2TET H24 74 2.524 0.568 2.018 - 2TET H25 75 2.477 0.628 2.177 - 2TET H26 76 2.666 0.734 2.035 - 2TET H27 77 2.865 0.860 2.023 - 2TET H28 78 3.078 0.332 2.116 - 2TET H29 79 3.277 0.213 2.189 - 2TET H30 80 3.449 0.320 2.316 - 2TET H31 81 3.199 0.679 2.322 - 2TET H32 82 3.440 0.688 2.382 - 2TET H33 83 3.628 0.460 2.376 - 2TET H34 84 3.436 0.445 2.570 - 2TET H35 85 3.357 0.602 2.589 - 2TET H36 86 3.530 0.596 2.609 - 2TET H37 87 3.026 0.969 2.138 - 2TET H38 88 3.231 1.107 2.097 - 3TET C45 89 3.653 0.625 2.261 - 3TET O5 90 3.605 0.732 2.222 - 3TET C46 91 3.786 0.590 2.211 - 3TET C47 92 3.822 0.599 2.076 - 3TET C48 93 3.951 0.558 2.041 - 3TET C49 94 4.045 0.512 2.132 - 3TET C50 95 4.186 0.482 2.085 - 3TET C51 96 4.266 0.374 2.137 - 3TET C52 97 4.397 0.364 2.097 - 3TET C53 98 4.449 0.458 2.006 - 3TET O6 99 4.576 0.440 1.965 - 3TET C54 100 4.652 0.551 1.914 - 3TET C55 101 4.365 0.559 1.948 - 3TET C56 102 4.233 0.571 1.991 - 3TET C57 103 4.213 0.268 2.228 - 3TET C58 104 4.273 0.249 2.353 - 3TET C59 105 4.211 0.172 2.451 - 3TET C60 106 4.087 0.112 2.427 - 3TET C61 107 4.018 0.132 2.307 - 3TET C62 108 4.086 0.208 2.205 - 3TET C63 109 3.881 0.075 2.292 - 3TET N3 110 3.813 0.068 2.416 - 3TET C64 111 3.881 -0.072 2.234 - 3TET C65 112 4.010 0.506 2.266 - 3TET C66 113 3.882 0.545 2.305 - 3TET H39 114 3.755 0.638 2.001 - 3TET H40 115 3.975 0.564 1.934 - 3TET H41 116 4.470 0.291 2.130 - 3TET H42 117 4.758 0.529 1.931 - 3TET H43 118 4.631 0.644 1.969 - 3TET H44 119 4.644 0.565 1.807 - 3TET H45 120 4.406 0.616 1.865 - 3TET H46 121 4.170 0.650 1.951 - 3TET H47 122 4.368 0.298 2.371 - 3TET H48 123 4.271 0.153 2.540 - 3TET H49 124 4.049 0.045 2.503 - 3TET H50 125 4.030 0.227 2.115 - 3TET H51 126 3.825 0.130 2.216 - 3TET H52 127 3.840 -0.015 2.470 - 3TET H53 128 3.780 -0.115 2.243 - 3TET H54 129 3.952 -0.132 2.292 - 3TET H55 130 3.914 -0.075 2.130 - 3TET H56 131 4.078 0.458 2.336 - 3TET H57 132 3.857 0.533 2.409 - 4TET C67 133 3.737 0.171 2.468 - 4TET O7 134 3.700 0.259 2.400 - 4TET C68 135 3.697 0.176 2.615 - 4TET C69 136 3.564 0.215 2.652 - 4TET C70 137 3.522 0.221 2.783 - 4TET C71 138 3.603 0.178 2.887 - 4TET C72 139 3.552 0.179 3.029 - 4TET C73 140 3.586 0.088 3.132 - 4TET C74 141 3.540 0.116 3.262 - 4TET C75 142 3.458 0.229 3.293 - 4TET O8 143 3.412 0.259 3.419 - 4TET C76 144 3.407 0.153 3.513 - 4TET C77 145 3.426 0.312 3.193 - 4TET C78 146 3.468 0.290 3.061 - 4TET C79 147 3.681 -0.025 3.115 - 4TET C80 148 3.791 -0.047 3.190 - 4TET C81 149 3.873 -0.160 3.161 - 4TET C82 150 3.840 -0.256 3.060 - 4TET C83 151 3.723 -0.236 2.984 - 4TET C84 152 3.651 -0.115 3.014 - 4TET C85 153 3.680 -0.320 2.872 - 4TET N4 154 3.715 -0.250 2.747 - 4TET C86 155 3.530 -0.341 2.868 - 4TET C87 156 3.732 0.137 2.857 - 4TET C88 157 3.779 0.142 2.722 - 4TET H58 158 3.495 0.250 2.575 - 4TET H59 159 3.424 0.257 2.812 - 4TET H60 160 3.581 0.053 3.340 - 4TET H61 161 3.509 0.131 3.546 - 4TET H62 162 3.364 0.063 3.466 - 4TET H63 163 3.352 0.185 3.602 - 4TET H64 164 3.363 0.400 3.210 - 4TET H65 165 3.445 0.368 2.988 - 4TET H66 166 3.815 0.023 3.270 - 4TET H67 167 3.965 -0.177 3.215 - 4TET H68 168 3.911 -0.332 3.029 - 4TET H69 169 3.564 -0.090 2.955 - 4TET H70 170 3.727 -0.418 2.884 - 4TET H71 171 3.678 -0.157 2.729 - 4TET H72 172 3.483 -0.247 2.836 - 4TET H73 173 3.490 -0.365 2.967 - 4TET H74 174 3.509 -0.425 2.804 - 4TET H75 175 3.798 0.111 2.938 - 4TET H76 176 3.882 0.112 2.704 - 5CAP C89 177 3.881 1.880 2.040 - 5CAP O9 178 3.837 1.789 2.140 - 5CAP H77 179 3.814 1.967 2.040 - 5CAP H78 180 3.873 1.839 1.939 - 5CAP H79 181 3.982 1.912 2.068 - 6CAP C90 182 4.143 -0.214 2.661 - 6CAP C91 183 4.057 -0.342 2.669 - 6CAP C92 184 4.144 -0.440 2.750 - 6CAP C93 185 4.037 -0.398 2.529 - 6CAP O10 186 3.929 -0.334 2.734 - 6CAP C94 187 3.838 -0.254 2.685 - 6CAP O11 188 3.848 -0.170 2.592 - 6CAP H80 189 4.160 -0.175 2.762 - 6CAP H81 190 4.095 -0.131 2.608 - 6CAP H82 191 4.239 -0.233 2.614 - 6CAP H83 192 4.245 -0.450 2.708 - 6CAP H84 193 4.101 -0.541 2.753 - 6CAP H85 194 4.162 -0.406 2.852 - 6CAP H86 195 3.960 -0.475 2.527 - 6CAP H87 196 4.011 -0.317 2.460 - 6CAP H88 197 4.129 -0.439 2.486 - 4.32580 4.32580 4.32580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 81800.0 - 197 - 1TET C1 1 3.452 1.594 2.556 - 1TET O1 2 3.436 1.709 2.596 - 1TET C2 3 3.587 1.530 2.567 - 1TET C3 4 3.613 1.411 2.501 - 1TET C4 5 3.737 1.351 2.512 - 1TET C5 6 3.847 1.414 2.573 - 1TET C6 7 3.983 1.357 2.576 - 1TET C7 8 4.005 1.222 2.604 - 1TET C8 9 4.141 1.175 2.614 - 1TET C9 10 4.248 1.260 2.591 - 1TET O2 11 4.382 1.219 2.608 - 1TET C10 12 4.422 1.097 2.550 - 1TET C11 13 4.220 1.396 2.556 - 1TET C12 14 4.096 1.446 2.558 - 1TET C13 15 3.896 1.130 2.648 - 1TET C14 16 3.805 1.177 2.740 - 1TET C15 17 3.688 1.110 2.763 - 1TET C16 18 3.676 0.975 2.716 - 1TET C17 19 3.777 0.920 2.637 - 1TET C18 20 3.882 1.003 2.599 - 1TET C19 21 3.764 0.778 2.584 - 1TET N1 22 3.644 0.764 2.501 - 1TET C20 23 3.758 0.680 2.698 - 1TET C21 24 3.820 1.538 2.641 - 1TET C22 25 3.689 1.593 2.640 - 1TET H1 26 3.533 1.356 2.450 - 1TET H2 27 3.746 1.254 2.464 - 1TET H3 28 4.162 1.073 2.646 - 1TET H4 29 4.530 1.094 2.534 - 1TET H5 30 4.374 1.071 2.455 - 1TET H6 31 4.391 1.021 2.622 - 1TET H7 32 4.297 1.464 2.523 - 1TET H8 33 4.077 1.549 2.527 - 1TET H9 34 3.831 1.268 2.795 - 1TET H10 35 3.611 1.142 2.832 - 1TET H11 36 3.596 0.909 2.748 - 1TET H12 37 3.959 0.958 2.538 - 1TET H13 38 3.854 0.757 2.525 - 1TET H14 39 3.556 0.727 2.539 - 1TET H15 40 3.737 0.580 2.658 - 1TET H16 41 3.676 0.707 2.765 - 1TET H17 42 3.853 0.679 2.752 - 1TET H18 43 3.901 1.593 2.689 - 1TET H19 44 3.669 1.683 2.698 - 2TET C23 45 3.645 0.757 2.364 - 2TET O3 46 3.758 0.769 2.312 - 2TET C24 47 3.518 0.733 2.285 - 2TET C25 48 3.393 0.775 2.338 - 2TET C26 49 3.283 0.760 2.253 - 2TET C27 50 3.286 0.684 2.131 - 2TET C28 51 3.166 0.652 2.049 - 2TET C29 52 3.052 0.587 2.097 - 2TET C30 53 2.941 0.569 2.012 - 2TET C31 54 2.933 0.628 1.885 - 2TET O4 55 2.819 0.614 1.811 - 2TET C32 56 2.776 0.723 1.741 - 2TET C33 57 3.044 0.694 1.842 - 2TET C34 58 3.161 0.708 1.921 - 2TET C35 59 3.039 0.532 2.234 - 2TET C36 60 2.917 0.546 2.300 - 2TET C37 61 2.899 0.496 2.431 - 2TET C38 62 3.004 0.429 2.493 - 2TET C39 63 3.125 0.404 2.425 - 2TET C40 64 3.139 0.454 2.297 - 2TET C41 65 3.235 0.310 2.490 - 2TET N2 66 3.361 0.298 2.410 - 2TET C42 67 3.179 0.166 2.501 - 2TET C43 68 3.407 0.654 2.084 - 2TET C44 69 3.527 0.677 2.154 - 2TET H20 70 3.379 0.829 2.432 - 2TET H21 71 3.190 0.803 2.285 - 2TET H22 72 2.853 0.517 2.049 - 2TET H23 73 2.840 0.741 1.655 - 2TET H24 74 2.788 0.811 1.805 - 2TET H25 75 2.671 0.719 1.710 - 2TET H26 76 3.039 0.734 1.741 - 2TET H27 77 3.248 0.749 1.870 - 2TET H28 78 2.835 0.602 2.255 - 2TET H29 79 2.800 0.513 2.473 - 2TET H30 80 2.998 0.377 2.588 - 2TET H31 81 3.221 0.423 2.234 - 2TET H32 82 3.261 0.342 2.592 - 2TET H33 83 3.375 0.217 2.351 - 2TET H34 84 3.177 0.121 2.401 - 2TET H35 85 3.082 0.158 2.551 - 2TET H36 86 3.258 0.113 2.555 - 2TET H37 87 3.419 0.617 1.983 - 2TET H38 88 3.627 0.650 2.120 - 3TET C45 89 3.473 0.381 2.432 - 3TET O5 90 3.461 0.473 2.514 - 3TET C46 91 3.587 0.360 2.343 - 3TET C47 92 3.709 0.423 2.371 - 3TET C48 93 3.811 0.422 2.279 - 3TET C49 94 3.803 0.359 2.154 - 3TET C50 95 3.900 0.366 2.045 - 3TET C51 96 3.939 0.251 1.965 - 3TET C52 97 4.031 0.277 1.860 - 3TET C53 98 4.091 0.403 1.844 - 3TET O6 99 4.186 0.413 1.743 - 3TET C54 100 4.270 0.529 1.754 - 3TET C55 101 4.056 0.515 1.928 - 3TET C56 102 3.958 0.492 2.019 - 3TET C57 103 3.879 0.117 1.980 - 3TET C58 104 3.812 0.049 1.875 - 3TET C59 105 3.763 -0.078 1.890 - 3TET C60 106 3.785 -0.140 2.010 - 3TET C61 107 3.842 -0.077 2.118 - 3TET C62 108 3.893 0.054 2.100 - 3TET C63 109 3.853 -0.156 2.246 - 3TET N3 110 3.831 -0.072 2.367 - 3TET C64 111 3.991 -0.219 2.254 - 3TET C65 112 3.677 0.292 2.126 - 3TET C66 113 3.576 0.293 2.220 - 3TET H39 114 3.725 0.477 2.463 - 3TET H40 115 3.896 0.485 2.306 - 3TET H41 116 4.073 0.194 1.802 - 3TET H42 117 4.365 0.509 1.703 - 3TET H43 118 4.297 0.554 1.857 - 3TET H44 119 4.215 0.614 1.713 - 3TET H45 120 4.096 0.615 1.917 - 3TET H46 121 3.925 0.578 2.078 - 3TET H47 122 3.789 0.103 1.785 - 3TET H48 123 3.714 -0.121 1.803 - 3TET H49 124 3.743 -0.240 2.024 - 3TET H50 125 3.942 0.109 2.179 - 3TET H51 126 3.774 -0.232 2.251 - 3TET H52 127 3.910 -0.053 2.427 - 3TET H53 128 3.996 -0.283 2.343 - 3TET H54 129 4.068 -0.142 2.263 - 3TET H55 130 4.013 -0.288 2.172 - 3TET H56 131 3.662 0.242 2.031 - 3TET H57 132 3.482 0.249 2.187 - 4TET C67 133 3.707 -0.049 2.416 - 4TET O7 134 3.617 -0.123 2.374 - 4TET C68 135 3.688 0.052 2.527 - 4TET C69 136 3.568 0.054 2.610 - 4TET C70 137 3.554 0.138 2.717 - 4TET C71 138 3.654 0.234 2.739 - 4TET C72 139 3.634 0.328 2.849 - 4TET C73 140 3.733 0.349 2.946 - 4TET C74 141 3.718 0.454 3.040 - 4TET C75 142 3.599 0.531 3.042 - 4TET O8 143 3.600 0.631 3.139 - 4TET C76 144 3.479 0.712 3.148 - 4TET C77 145 3.500 0.508 2.941 - 4TET C78 146 3.515 0.404 2.855 - 4TET C79 147 3.860 0.276 2.950 - 4TET C80 148 3.982 0.344 2.971 - 4TET C81 149 4.098 0.276 2.978 - 4TET C82 150 4.102 0.138 2.960 - 4TET C83 151 3.991 0.067 2.930 - 4TET C84 152 3.866 0.139 2.928 - 4TET C85 153 4.000 -0.082 2.900 - 4TET N4 154 3.974 -0.090 2.761 - 4TET C86 155 3.900 -0.181 2.963 - 4TET C87 156 3.768 0.235 2.657 - 4TET C88 157 3.788 0.145 2.554 - 4TET H58 158 3.489 -0.019 2.589 - 4TET H59 159 3.457 0.136 2.768 - 4TET H60 160 3.791 0.472 3.118 - 4TET H61 161 3.386 0.661 3.120 - 4TET H62 162 3.487 0.794 3.076 - 4TET H63 163 3.469 0.753 3.249 - 4TET H64 164 3.413 0.572 2.932 - 4TET H65 165 3.450 0.381 2.771 - 4TET H66 166 3.985 0.453 2.975 - 4TET H67 167 4.189 0.330 3.001 - 4TET H68 168 4.195 0.083 2.955 - 4TET H69 169 3.769 0.091 2.916 - 4TET H70 170 4.097 -0.124 2.931 - 4TET H71 171 3.892 -0.045 2.722 - 4TET H72 172 3.801 -0.173 2.917 - 4TET H73 173 3.892 -0.163 3.070 - 4TET H74 174 3.932 -0.281 2.933 - 4TET H75 175 3.843 0.310 2.679 - 4TET H76 176 3.877 0.156 2.492 - 5CAP C89 177 3.245 1.594 2.436 - 5CAP O9 178 3.364 1.529 2.473 - 5CAP H77 179 3.209 1.651 2.522 - 5CAP H78 180 3.173 1.519 2.405 - 5CAP H79 181 3.266 1.663 2.353 - 6CAP C90 182 4.431 -0.131 2.699 - 6CAP C91 183 4.304 -0.128 2.615 - 6CAP C92 184 4.296 -0.264 2.539 - 6CAP C93 185 4.321 -0.009 2.518 - 6CAP O10 186 4.202 -0.110 2.717 - 6CAP C94 187 4.076 -0.096 2.673 - 6CAP O11 188 4.031 -0.085 2.558 - 6CAP H80 189 4.435 -0.047 2.768 - 6CAP H81 190 4.517 -0.130 2.632 - 6CAP H82 191 4.438 -0.218 2.765 - 6CAP H83 192 4.390 -0.285 2.486 - 6CAP H84 193 4.220 -0.257 2.461 - 6CAP H85 194 4.273 -0.353 2.600 - 6CAP H86 195 4.401 -0.022 2.446 - 6CAP H87 196 4.231 0.010 2.458 - 6CAP H88 197 4.348 0.078 2.579 - 4.31719 4.31719 4.31719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 83400.0 - 197 - 1TET C1 1 3.835 1.031 2.021 - 1TET O1 2 3.956 1.039 2.002 - 1TET C2 3 3.785 1.107 2.141 - 1TET C3 4 3.647 1.102 2.174 - 1TET C4 5 3.599 1.169 2.287 - 1TET C5 6 3.688 1.224 2.379 - 1TET C6 7 3.633 1.298 2.494 - 1TET C7 8 3.680 1.291 2.628 - 1TET C8 9 3.630 1.383 2.726 - 1TET C9 10 3.524 1.473 2.698 - 1TET O2 11 3.473 1.549 2.802 - 1TET C10 12 3.406 1.673 2.764 - 1TET C11 13 3.478 1.466 2.564 - 1TET C12 14 3.526 1.383 2.470 - 1TET C13 15 3.782 1.191 2.676 - 1TET C14 16 3.893 1.245 2.739 - 1TET C15 17 3.999 1.158 2.762 - 1TET C16 18 3.998 1.029 2.723 - 1TET C17 19 3.884 0.971 2.663 - 1TET C18 20 3.770 1.054 2.646 - 1TET C19 21 3.884 0.819 2.628 - 1TET N1 22 3.775 0.788 2.533 - 1TET C20 23 3.862 0.732 2.745 - 1TET C21 24 3.825 1.223 2.348 - 1TET C22 25 3.876 1.172 2.228 - 1TET H1 26 3.580 1.047 2.109 - 1TET H2 27 3.491 1.170 2.305 - 1TET H3 28 3.662 1.381 2.829 - 1TET H4 29 3.437 1.724 2.672 - 1TET H5 30 3.438 1.745 2.840 - 1TET H6 31 3.298 1.662 2.769 - 1TET H7 32 3.394 1.532 2.540 - 1TET H8 33 3.478 1.380 2.374 - 1TET H9 34 3.905 1.350 2.764 - 1TET H10 35 4.087 1.196 2.812 - 1TET H11 36 4.090 0.974 2.741 - 1TET H12 37 3.679 1.014 2.602 - 1TET H13 38 3.979 0.796 2.578 - 1TET H14 39 3.682 0.763 2.566 - 1TET H15 40 3.838 0.630 2.715 - 1TET H16 41 3.776 0.767 2.805 - 1TET H17 42 3.955 0.735 2.802 - 1TET H18 43 3.898 1.275 2.411 - 1TET H19 44 3.984 1.176 2.214 - 2TET C23 45 3.791 0.782 2.391 - 2TET O3 46 3.903 0.776 2.348 - 2TET C24 47 3.678 0.770 2.301 - 2TET C25 48 3.551 0.819 2.335 - 2TET C26 49 3.438 0.806 2.250 - 2TET C27 50 3.451 0.739 2.126 - 2TET C28 51 3.333 0.729 2.038 - 2TET C29 52 3.201 0.706 2.082 - 2TET C30 53 3.096 0.716 1.988 - 2TET C31 54 3.117 0.736 1.850 - 2TET O4 55 3.006 0.718 1.766 - 2TET C32 56 3.008 0.772 1.635 - 2TET C33 57 3.250 0.753 1.807 - 2TET C34 58 3.354 0.754 1.902 - 2TET C35 59 3.160 0.665 2.216 - 2TET C36 60 3.058 0.732 2.290 - 2TET C37 61 3.033 0.696 2.423 - 2TET C38 62 3.116 0.602 2.487 - 2TET C39 63 3.224 0.544 2.420 - 2TET C40 64 3.246 0.576 2.286 - 2TET C41 65 3.308 0.444 2.496 - 2TET N2 66 3.431 0.419 2.430 - 2TET C42 67 3.242 0.311 2.499 - 2TET C43 68 3.576 0.683 2.094 - 2TET C44 69 3.683 0.701 2.180 - 2TET H20 70 3.540 0.868 2.432 - 2TET H21 71 3.345 0.854 2.276 - 2TET H22 72 2.995 0.707 2.029 - 2TET H23 73 3.057 0.699 1.570 - 2TET H24 74 3.065 0.865 1.639 - 2TET H25 75 2.908 0.798 1.598 - 2TET H26 76 3.272 0.769 1.702 - 2TET H27 77 3.453 0.779 1.865 - 2TET H28 78 2.997 0.812 2.247 - 2TET H29 79 2.947 0.736 2.475 - 2TET H30 80 3.099 0.575 2.590 - 2TET H31 81 3.320 0.520 2.229 - 2TET H32 82 3.321 0.477 2.599 - 2TET H33 83 3.426 0.361 2.346 - 2TET H34 84 3.299 0.243 2.562 - 2TET H35 85 3.238 0.270 2.397 - 2TET H36 86 3.142 0.317 2.544 - 2TET H37 87 3.592 0.636 1.997 - 2TET H38 88 3.782 0.675 2.147 - 3TET C45 89 3.561 0.447 2.476 - 3TET O5 90 3.568 0.499 2.586 - 3TET C46 91 3.682 0.403 2.397 - 3TET C47 92 3.809 0.424 2.447 - 3TET C48 93 3.923 0.383 2.385 - 3TET C49 94 3.912 0.327 2.259 - 3TET C50 95 4.043 0.296 2.187 - 3TET C51 96 4.058 0.179 2.102 - 3TET C52 97 4.174 0.165 2.033 - 3TET C53 98 4.279 0.264 2.048 - 3TET O6 99 4.389 0.242 1.971 - 3TET C54 100 4.489 0.351 1.967 - 3TET C55 101 4.263 0.368 2.140 - 3TET C56 102 4.145 0.380 2.205 - 3TET C57 103 3.954 0.077 2.076 - 3TET C58 104 3.918 0.045 1.942 - 3TET C59 105 3.807 -0.036 1.919 - 3TET C60 106 3.752 -0.106 2.023 - 3TET C61 107 3.788 -0.084 2.156 - 3TET C62 108 3.891 0.010 2.182 - 3TET C63 109 3.714 -0.157 2.266 - 3TET N3 110 3.693 -0.073 2.384 - 3TET C64 111 3.794 -0.278 2.297 - 3TET C65 112 3.788 0.306 2.202 - 3TET C66 113 3.673 0.341 2.267 - 3TET H39 114 3.817 0.475 2.543 - 3TET H40 115 4.017 0.398 2.437 - 3TET H41 116 4.192 0.076 1.973 - 3TET H42 117 4.520 0.379 2.068 - 3TET H43 118 4.449 0.445 1.927 - 3TET H44 119 4.572 0.312 1.907 - 3TET H45 120 4.344 0.437 2.158 - 3TET H46 121 4.124 0.473 2.258 - 3TET H47 122 3.967 0.094 1.858 - 3TET H48 123 3.767 -0.042 1.819 - 3TET H49 124 3.668 -0.170 1.998 - 3TET H50 125 3.921 0.026 2.285 - 3TET H51 126 3.616 -0.186 2.228 - 3TET H52 127 3.773 -0.021 2.418 - 3TET H53 128 3.812 -0.322 2.199 - 3TET H54 129 3.745 -0.348 2.364 - 3TET H55 130 3.890 -0.250 2.341 - 3TET H56 131 3.781 0.268 2.101 - 3TET H57 132 3.580 0.314 2.217 - 4TET C67 133 3.592 -0.094 2.475 - 4TET O7 134 3.508 -0.180 2.455 - 4TET C68 135 3.582 -0.008 2.600 - 4TET C69 136 3.486 -0.032 2.693 - 4TET C70 137 3.479 0.051 2.807 - 4TET C71 138 3.556 0.165 2.823 - 4TET C72 139 3.534 0.256 2.941 - 4TET C73 140 3.633 0.314 3.024 - 4TET C74 141 3.593 0.386 3.140 - 4TET C75 142 3.459 0.397 3.175 - 4TET O8 143 3.425 0.467 3.289 - 4TET C76 144 3.291 0.515 3.309 - 4TET C77 145 3.358 0.340 3.097 - 4TET C78 146 3.398 0.272 2.980 - 4TET C79 147 3.775 0.294 3.001 - 4TET C80 148 3.854 0.407 2.975 - 4TET C81 149 3.990 0.390 2.948 - 4TET C82 150 4.043 0.267 2.936 - 4TET C83 151 3.970 0.150 2.944 - 4TET C84 152 3.835 0.169 2.989 - 4TET C85 153 4.029 0.014 2.900 - 4TET N4 154 3.956 -0.012 2.774 - 4TET C86 155 3.998 -0.093 3.004 - 4TET C87 156 3.647 0.189 2.718 - 4TET C88 157 3.655 0.107 2.609 - 4TET H58 158 3.410 -0.110 2.693 - 4TET H59 159 3.406 0.024 2.883 - 4TET H60 160 3.657 0.419 3.221 - 4TET H61 161 3.229 0.444 3.365 - 4TET H62 162 3.235 0.554 3.224 - 4TET H63 163 3.294 0.598 3.379 - 4TET H64 164 3.255 0.336 3.133 - 4TET H65 165 3.323 0.236 2.911 - 4TET H66 166 3.809 0.505 2.976 - 4TET H67 167 4.039 0.486 2.938 - 4TET H68 168 4.152 0.269 2.925 - 4TET H69 169 3.765 0.089 3.007 - 4TET H70 170 4.138 0.010 2.889 - 4TET H71 171 3.856 0.007 2.769 - 4TET H72 172 3.892 -0.117 3.007 - 4TET H73 173 4.031 -0.052 3.101 - 4TET H74 174 4.051 -0.186 2.983 - 4TET H75 175 3.713 0.274 2.727 - 4TET H76 176 3.727 0.144 2.536 - 5CAP C89 177 3.791 0.872 1.844 - 5CAP O9 178 3.747 0.959 1.946 - 5CAP H77 179 3.712 0.834 1.779 - 5CAP H78 180 3.828 0.789 1.904 - 5CAP H79 181 3.873 0.919 1.790 - 6CAP C90 182 4.379 0.042 2.579 - 6CAP C91 183 4.233 0.016 2.535 - 6CAP C92 184 4.223 -0.114 2.460 - 6CAP C93 185 4.196 0.139 2.448 - 6CAP O10 186 4.153 0.015 2.658 - 6CAP C94 187 4.017 0.002 2.650 - 6CAP O11 188 3.942 0.008 2.553 - 6CAP H80 189 4.451 0.041 2.497 - 6CAP H81 190 4.417 -0.045 2.633 - 6CAP H82 191 4.393 0.136 2.633 - 6CAP H83 192 4.268 -0.192 2.523 - 6CAP H84 193 4.283 -0.100 2.369 - 6CAP H85 194 4.119 -0.132 2.429 - 6CAP H86 195 4.102 0.119 2.396 - 6CAP H87 196 4.169 0.229 2.504 - 6CAP H88 197 4.273 0.160 2.373 - 4.32539 4.32539 4.32539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 83800.0 - 197 - 1TET C1 1 3.477 1.540 2.358 - 1TET O1 2 3.461 1.658 2.379 - 1TET C2 3 3.599 1.477 2.420 - 1TET C3 4 3.644 1.350 2.381 - 1TET C4 5 3.765 1.297 2.434 - 1TET C5 6 3.837 1.370 2.524 - 1TET C6 7 3.966 1.314 2.579 - 1TET C7 8 3.983 1.186 2.640 - 1TET C8 9 4.111 1.142 2.670 - 1TET C9 10 4.223 1.224 2.657 - 1TET O2 11 4.342 1.180 2.710 - 1TET C10 12 4.423 1.279 2.772 - 1TET C11 13 4.208 1.347 2.592 - 1TET C12 14 4.081 1.396 2.555 - 1TET C13 15 3.862 1.101 2.659 - 1TET C14 16 3.745 1.158 2.716 - 1TET C15 17 3.633 1.077 2.741 - 1TET C16 18 3.634 0.944 2.707 - 1TET C17 19 3.745 0.886 2.647 - 1TET C18 20 3.857 0.963 2.626 - 1TET C19 21 3.748 0.739 2.606 - 1TET N1 22 3.640 0.714 2.515 - 1TET C20 23 3.736 0.648 2.724 - 1TET C21 24 3.800 1.500 2.559 - 1TET C22 25 3.678 1.548 2.510 - 1TET H1 26 3.589 1.291 2.308 - 1TET H2 27 3.789 1.196 2.402 - 1TET H3 28 4.135 1.046 2.714 - 1TET H4 29 4.355 1.339 2.834 - 1TET H5 30 4.481 1.344 2.705 - 1TET H6 31 4.496 1.231 2.837 - 1TET H7 32 4.293 1.410 2.571 - 1TET H8 33 4.064 1.483 2.492 - 1TET H9 34 3.742 1.262 2.742 - 1TET H10 35 3.550 1.123 2.792 - 1TET H11 36 3.554 0.871 2.724 - 1TET H12 37 3.938 0.920 2.568 - 1TET H13 38 3.841 0.714 2.553 - 1TET H14 39 3.550 0.682 2.552 - 1TET H15 40 3.797 0.682 2.808 - 1TET H16 41 3.769 0.546 2.699 - 1TET H17 42 3.633 0.642 2.760 - 1TET H18 43 3.850 1.551 2.641 - 1TET H19 44 3.639 1.643 2.546 - 2TET C23 45 3.639 0.747 2.379 - 2TET O3 46 3.745 0.785 2.329 - 2TET C24 47 3.518 0.733 2.299 - 2TET C25 48 3.390 0.747 2.360 - 2TET C26 49 3.274 0.726 2.294 - 2TET C27 50 3.276 0.692 2.155 - 2TET C28 51 3.153 0.680 2.073 - 2TET C29 52 3.039 0.607 2.112 - 2TET C30 53 2.925 0.615 2.029 - 2TET C31 54 2.927 0.677 1.904 - 2TET O4 55 2.808 0.684 1.834 - 2TET C32 56 2.809 0.700 1.691 - 2TET C33 57 3.037 0.743 1.860 - 2TET C34 58 3.149 0.746 1.945 - 2TET C35 59 3.026 0.521 2.239 - 2TET C36 60 2.911 0.526 2.322 - 2TET C37 61 2.903 0.453 2.444 - 2TET C38 62 3.013 0.382 2.489 - 2TET C39 63 3.128 0.375 2.413 - 2TET C40 64 3.130 0.438 2.289 - 2TET C41 65 3.248 0.298 2.459 - 2TET N2 66 3.361 0.326 2.370 - 2TET C42 67 3.210 0.150 2.449 - 2TET C43 68 3.398 0.673 2.093 - 2TET C44 69 3.520 0.695 2.160 - 2TET H20 70 3.382 0.790 2.459 - 2TET H21 71 3.178 0.748 2.340 - 2TET H22 72 2.830 0.570 2.057 - 2TET H23 73 2.786 0.802 1.658 - 2TET H24 74 2.725 0.640 1.656 - 2TET H25 75 2.898 0.658 1.642 - 2TET H26 76 3.036 0.805 1.772 - 2TET H27 77 3.233 0.801 1.906 - 2TET H28 78 2.826 0.584 2.284 - 2TET H29 79 2.816 0.457 2.508 - 2TET H30 80 3.001 0.330 2.583 - 2TET H31 81 3.214 0.438 2.220 - 2TET H32 82 3.274 0.317 2.563 - 2TET H33 83 3.351 0.290 2.276 - 2TET H34 84 3.121 0.129 2.510 - 2TET H35 85 3.294 0.088 2.478 - 2TET H36 86 3.179 0.122 2.349 - 2TET H37 87 3.385 0.643 1.989 - 2TET H38 88 3.617 0.680 2.114 - 3TET C45 89 3.481 0.385 2.409 - 3TET O5 90 3.485 0.438 2.520 - 3TET C46 91 3.595 0.376 2.316 - 3TET C47 92 3.723 0.421 2.362 - 3TET C48 93 3.834 0.425 2.278 - 3TET C49 94 3.822 0.379 2.149 - 3TET C50 95 3.941 0.385 2.057 - 3TET C51 96 3.983 0.276 1.983 - 3TET C52 97 4.092 0.285 1.898 - 3TET C53 98 4.158 0.407 1.882 - 3TET O6 99 4.267 0.402 1.799 - 3TET C54 100 4.286 0.518 1.713 - 3TET C55 101 4.120 0.515 1.960 - 3TET C56 102 4.012 0.506 2.047 - 3TET C57 103 3.916 0.145 1.983 - 3TET C58 104 3.886 0.072 1.865 - 3TET C59 105 3.846 -0.060 1.869 - 3TET C60 106 3.839 -0.125 1.993 - 3TET C61 107 3.859 -0.056 2.108 - 3TET C62 108 3.914 0.069 2.099 - 3TET C63 109 3.828 -0.124 2.240 - 3TET N3 110 3.804 -0.023 2.343 - 3TET C64 111 3.947 -0.219 2.276 - 3TET C65 112 3.699 0.328 2.103 - 3TET C66 113 3.584 0.327 2.186 - 3TET H39 114 3.734 0.468 2.460 - 3TET H40 115 3.926 0.471 2.314 - 3TET H41 116 4.121 0.203 1.832 - 3TET H42 117 4.193 0.550 1.665 - 3TET H43 118 4.350 0.487 1.629 - 3TET H44 119 4.340 0.604 1.754 - 3TET H45 120 4.177 0.607 1.953 - 3TET H46 121 3.978 0.597 2.096 - 3TET H47 122 3.890 0.121 1.769 - 3TET H48 123 3.828 -0.122 1.783 - 3TET H49 124 3.815 -0.231 1.989 - 3TET H50 125 3.947 0.125 2.186 - 3TET H51 126 3.741 -0.188 2.225 - 3TET H52 127 3.880 -0.006 2.409 - 3TET H53 128 3.920 -0.265 2.372 - 3TET H54 129 4.030 -0.149 2.280 - 3TET H55 130 3.965 -0.297 2.201 - 3TET H56 131 3.684 0.293 2.001 - 3TET H57 132 3.487 0.291 2.150 - 4TET C67 133 3.682 -0.004 2.405 - 4TET O7 134 3.576 -0.056 2.365 - 4TET C68 135 3.671 0.077 2.529 - 4TET C69 136 3.563 0.069 2.622 - 4TET C70 137 3.552 0.151 2.734 - 4TET C71 138 3.650 0.246 2.758 - 4TET C72 139 3.632 0.342 2.874 - 4TET C73 140 3.731 0.366 2.974 - 4TET C74 141 3.700 0.459 3.082 - 4TET C75 142 3.575 0.523 3.097 - 4TET O8 143 3.558 0.609 3.208 - 4TET C76 144 3.482 0.722 3.164 - 4TET C77 145 3.482 0.497 2.999 - 4TET C78 146 3.507 0.402 2.895 - 4TET C79 147 3.868 0.314 2.970 - 4TET C80 148 3.978 0.401 2.997 - 4TET C81 149 4.103 0.342 3.018 - 4TET C82 150 4.117 0.204 2.995 - 4TET C83 151 4.011 0.121 2.957 - 4TET C84 152 3.887 0.180 2.939 - 4TET C85 153 4.026 -0.027 2.933 - 4TET N4 154 3.975 -0.058 2.800 - 4TET C86 155 3.958 -0.115 3.037 - 4TET C87 156 3.759 0.252 2.674 - 4TET C88 157 3.772 0.166 2.561 - 4TET H58 158 3.483 -0.004 2.611 - 4TET H59 159 3.462 0.153 2.795 - 4TET H60 160 3.777 0.481 3.155 - 4TET H61 161 3.379 0.690 3.156 - 4TET H62 162 3.522 0.758 3.068 - 4TET H63 163 3.486 0.801 3.240 - 4TET H64 164 3.385 0.545 3.004 - 4TET H65 165 3.426 0.387 2.823 - 4TET H66 166 3.953 0.506 3.004 - 4TET H67 167 4.190 0.397 3.053 - 4TET H68 168 4.218 0.164 2.993 - 4TET H69 169 3.805 0.114 2.915 - 4TET H70 170 4.134 -0.049 2.937 - 4TET H71 171 3.878 -0.029 2.785 - 4TET H72 172 3.988 -0.218 3.017 - 4TET H73 173 3.849 -0.109 3.032 - 4TET H74 174 3.985 -0.088 3.139 - 4TET H75 175 3.836 0.326 2.691 - 4TET H76 176 3.863 0.178 2.504 - 5CAP C89 177 3.263 1.514 2.250 - 5CAP O9 178 3.388 1.457 2.298 - 5CAP H77 179 3.198 1.561 2.325 - 5CAP H78 180 3.207 1.445 2.188 - 5CAP H79 181 3.291 1.596 2.183 - 6CAP C90 182 4.405 -0.208 2.681 - 6CAP C91 183 4.273 -0.165 2.607 - 6CAP C92 184 4.205 -0.290 2.554 - 6CAP C93 185 4.307 -0.061 2.494 - 6CAP O10 186 4.191 -0.109 2.712 - 6CAP C94 187 4.058 -0.076 2.693 - 6CAP O11 188 4.004 -0.067 2.585 - 6CAP H80 189 4.463 -0.270 2.612 - 6CAP H81 190 4.383 -0.273 2.766 - 6CAP H82 191 4.461 -0.118 2.709 - 6CAP H83 192 4.196 -0.374 2.623 - 6CAP H84 193 4.270 -0.334 2.478 - 6CAP H85 194 4.107 -0.275 2.509 - 6CAP H86 195 4.376 -0.108 2.423 - 6CAP H87 196 4.221 -0.023 2.437 - 6CAP H88 197 4.355 0.028 2.535 - 4.31945 4.31945 4.31945 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84200.0 - 197 - 1TET C1 1 3.401 1.573 2.459 - 1TET O1 2 3.384 1.694 2.433 - 1TET C2 3 3.542 1.525 2.442 - 1TET C3 4 3.565 1.394 2.402 - 1TET C4 5 3.698 1.351 2.384 - 1TET C5 6 3.809 1.427 2.422 - 1TET C6 7 3.945 1.365 2.420 - 1TET C7 8 3.980 1.237 2.474 - 1TET C8 9 4.109 1.194 2.465 - 1TET C9 10 4.212 1.266 2.408 - 1TET O2 11 4.335 1.210 2.379 - 1TET C10 12 4.445 1.308 2.391 - 1TET C11 13 4.174 1.386 2.353 - 1TET C12 14 4.041 1.434 2.350 - 1TET C13 15 3.882 1.152 2.545 - 1TET C14 16 3.808 1.199 2.657 - 1TET C15 17 3.719 1.110 2.713 - 1TET C16 18 3.713 0.973 2.665 - 1TET C17 19 3.788 0.925 2.554 - 1TET C18 20 3.875 1.019 2.501 - 1TET C19 21 3.783 0.783 2.501 - 1TET N1 22 3.654 0.755 2.441 - 1TET C20 23 3.818 0.690 2.617 - 1TET C21 24 3.794 1.559 2.457 - 1TET C22 25 3.662 1.605 2.464 - 1TET H1 26 3.486 1.323 2.382 - 1TET H2 27 3.704 1.251 2.344 - 1TET H3 28 4.139 1.103 2.516 - 1TET H4 29 4.537 1.260 2.424 - 1TET H5 30 4.431 1.378 2.474 - 1TET H6 31 4.465 1.361 2.297 - 1TET H7 32 4.243 1.451 2.299 - 1TET H8 33 4.021 1.532 2.306 - 1TET H9 34 3.815 1.304 2.683 - 1TET H10 35 3.654 1.140 2.793 - 1TET H11 36 3.655 0.894 2.710 - 1TET H12 37 3.938 0.987 2.419 - 1TET H13 38 3.860 0.773 2.424 - 1TET H14 39 3.580 0.718 2.501 - 1TET H15 40 3.883 0.741 2.689 - 1TET H16 41 3.865 0.603 2.570 - 1TET H17 42 3.729 0.666 2.676 - 1TET H18 43 3.872 1.627 2.489 - 1TET H19 44 3.642 1.708 2.497 - 2TET C23 45 3.627 0.750 2.304 - 2TET O3 46 3.721 0.779 2.234 - 2TET C24 47 3.498 0.719 2.251 - 2TET C25 48 3.387 0.736 2.333 - 2TET C26 49 3.255 0.727 2.286 - 2TET C27 50 3.233 0.684 2.155 - 2TET C28 51 3.098 0.671 2.099 - 2TET C29 52 2.990 0.602 2.164 - 2TET C30 53 2.859 0.600 2.107 - 2TET C31 54 2.835 0.658 1.986 - 2TET O4 55 2.709 0.671 1.930 - 2TET C32 56 2.601 0.668 2.023 - 2TET C33 57 2.941 0.724 1.921 - 2TET C34 58 3.068 0.732 1.976 - 2TET C35 59 3.011 0.523 2.280 - 2TET C36 60 2.925 0.547 2.388 - 2TET C37 61 2.936 0.468 2.507 - 2TET C38 62 3.044 0.381 2.519 - 2TET C39 63 3.134 0.364 2.418 - 2TET C40 64 3.120 0.430 2.296 - 2TET C41 65 3.248 0.258 2.442 - 2TET N2 66 3.367 0.289 2.365 - 2TET C42 67 3.207 0.116 2.418 - 2TET C43 68 3.347 0.666 2.066 - 2TET C44 69 3.476 0.691 2.117 - 2TET H20 70 3.397 0.756 2.440 - 2TET H21 71 3.171 0.740 2.353 - 2TET H22 72 2.784 0.539 2.156 - 2TET H23 73 2.631 0.736 2.104 - 2TET H24 74 2.584 0.565 2.055 - 2TET H25 75 2.512 0.709 1.974 - 2TET H26 76 2.921 0.787 1.833 - 2TET H27 77 3.144 0.794 1.931 - 2TET H28 78 2.841 0.613 2.371 - 2TET H29 79 2.866 0.478 2.588 - 2TET H30 80 3.060 0.327 2.613 - 2TET H31 81 3.192 0.413 2.217 - 2TET H32 82 3.273 0.268 2.548 - 2TET H33 83 3.403 0.223 2.297 - 2TET H34 84 3.289 0.053 2.454 - 2TET H35 85 3.195 0.094 2.311 - 2TET H36 86 3.114 0.094 2.472 - 2TET H37 87 3.334 0.634 1.964 - 2TET H38 88 3.560 0.682 2.049 - 3TET C45 89 3.460 0.385 2.397 - 3TET O5 90 3.441 0.450 2.496 - 3TET C46 91 3.589 0.393 2.324 - 3TET C47 92 3.711 0.435 2.389 - 3TET C48 93 3.823 0.443 2.318 - 3TET C49 94 3.828 0.415 2.180 - 3TET C50 95 3.956 0.445 2.107 - 3TET C51 96 4.021 0.352 2.026 - 3TET C52 97 4.140 0.384 1.960 - 3TET C53 98 4.203 0.507 1.972 - 3TET O6 99 4.319 0.532 1.905 - 3TET C54 100 4.391 0.659 1.918 - 3TET C55 101 4.136 0.607 2.057 - 3TET C56 102 4.020 0.570 2.124 - 3TET C57 103 3.970 0.216 2.006 - 3TET C58 104 3.949 0.167 1.872 - 3TET C59 105 3.902 0.037 1.849 - 3TET C60 106 3.864 -0.043 1.954 - 3TET C61 107 3.881 -0.004 2.085 - 3TET C62 108 3.935 0.129 2.112 - 3TET C63 109 3.844 -0.104 2.192 - 3TET N3 110 3.835 -0.027 2.317 - 3TET C64 111 3.953 -0.209 2.220 - 3TET C65 112 3.712 0.370 2.117 - 3TET C66 113 3.591 0.360 2.186 - 3TET H39 114 3.698 0.455 2.495 - 3TET H40 115 3.908 0.487 2.370 - 3TET H41 116 4.188 0.313 1.894 - 3TET H42 117 4.319 0.734 1.885 - 3TET H43 118 4.475 0.660 1.847 - 3TET H44 119 4.419 0.676 2.023 - 3TET H45 120 4.174 0.705 2.080 - 3TET H46 121 3.966 0.640 2.189 - 3TET H47 122 3.965 0.238 1.792 - 3TET H48 123 3.891 -0.008 1.751 - 3TET H49 124 3.829 -0.142 1.925 - 3TET H50 125 3.962 0.162 2.210 - 3TET H51 126 3.747 -0.152 2.170 - 3TET H52 127 3.904 -0.060 2.386 - 3TET H53 128 3.941 -0.271 2.309 - 3TET H54 129 4.053 -0.164 2.230 - 3TET H55 130 3.962 -0.270 2.130 - 3TET H56 131 3.720 0.345 2.011 - 3TET H57 132 3.499 0.320 2.146 - 4TET C67 133 3.719 0.020 2.367 - 4TET O7 134 3.611 0.007 2.310 - 4TET C68 135 3.721 0.094 2.495 - 4TET C69 136 3.601 0.126 2.559 - 4TET C70 137 3.597 0.202 2.674 - 4TET C71 138 3.714 0.239 2.733 - 4TET C72 139 3.712 0.310 2.861 - 4TET C73 140 3.793 0.274 2.970 - 4TET C74 141 3.791 0.363 3.082 - 4TET C75 142 3.713 0.479 3.083 - 4TET O8 143 3.695 0.554 3.192 - 4TET C76 144 3.824 0.597 3.254 - 4TET C77 145 3.639 0.513 2.973 - 4TET C78 146 3.640 0.431 2.864 - 4TET C79 147 3.874 0.152 2.988 - 4TET C80 148 3.998 0.151 3.053 - 4TET C81 149 4.069 0.030 3.072 - 4TET C82 150 4.015 -0.085 3.025 - 4TET C83 151 3.897 -0.089 2.953 - 4TET C84 152 3.824 0.028 2.937 - 4TET C85 153 3.853 -0.223 2.891 - 4TET N4 154 3.862 -0.213 2.748 - 4TET C86 155 3.712 -0.266 2.931 - 4TET C87 156 3.837 0.208 2.673 - 4TET C88 157 3.839 0.137 2.556 - 4TET H58 158 3.503 0.085 2.537 - 4TET H59 159 3.503 0.227 2.722 - 4TET H60 160 3.845 0.337 3.174 - 4TET H61 161 3.886 0.662 3.190 - 4TET H62 162 3.885 0.512 3.285 - 4TET H63 163 3.805 0.660 3.341 - 4TET H64 164 3.578 0.602 2.968 - 4TET H65 165 3.589 0.453 2.771 - 4TET H66 166 4.044 0.246 3.080 - 4TET H67 167 4.163 0.025 3.124 - 4TET H68 168 4.067 -0.180 3.030 - 4TET H69 169 3.730 0.030 2.883 - 4TET H70 170 3.922 -0.299 2.928 - 4TET H71 171 3.787 -0.166 2.699 - 4TET H72 172 3.684 -0.358 2.878 - 4TET H73 173 3.643 -0.183 2.913 - 4TET H74 174 3.711 -0.287 3.039 - 4TET H75 175 3.930 0.250 2.711 - 4TET H76 176 3.934 0.105 2.515 - 5CAP C89 177 3.172 1.545 2.497 - 5CAP O9 178 3.300 1.487 2.501 - 5CAP H77 179 3.145 1.558 2.392 - 5CAP H78 180 3.163 1.641 2.548 - 5CAP H79 181 3.098 1.480 2.544 - 6CAP C90 182 4.343 -0.211 2.784 - 6CAP C91 183 4.223 -0.148 2.698 - 6CAP C92 184 4.248 -0.184 2.549 - 6CAP C93 185 4.229 0.003 2.712 - 6CAP O10 186 4.100 -0.203 2.749 - 6CAP C94 187 3.978 -0.196 2.678 - 6CAP O11 188 3.962 -0.167 2.561 - 6CAP H80 189 4.439 -0.164 2.761 - 6CAP H81 190 4.361 -0.314 2.753 - 6CAP H82 191 4.321 -0.207 2.892 - 6CAP H83 192 4.214 -0.287 2.532 - 6CAP H84 193 4.354 -0.183 2.522 - 6CAP H85 194 4.192 -0.120 2.478 - 6CAP H86 195 4.146 0.047 2.654 - 6CAP H87 196 4.211 0.035 2.815 - 6CAP H88 197 4.321 0.054 2.683 - 4.31838 4.31838 4.31838 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84400.0 - 197 - 1TET C1 1 3.376 1.556 2.499 - 1TET O1 2 3.351 1.673 2.523 - 1TET C2 3 3.518 1.514 2.497 - 1TET C3 4 3.551 1.404 2.412 - 1TET C4 5 3.677 1.351 2.406 - 1TET C5 6 3.779 1.406 2.485 - 1TET C6 7 3.920 1.351 2.469 - 1TET C7 8 3.962 1.220 2.503 - 1TET C8 9 4.092 1.178 2.465 - 1TET C9 10 4.185 1.270 2.408 - 1TET O2 11 4.321 1.233 2.399 - 1TET C10 12 4.425 1.330 2.377 - 1TET C11 13 4.141 1.398 2.378 - 1TET C12 14 4.011 1.436 2.402 - 1TET C13 15 3.873 1.127 2.581 - 1TET C14 16 3.800 1.177 2.686 - 1TET C15 17 3.718 1.099 2.765 - 1TET C16 18 3.715 0.964 2.738 - 1TET C17 19 3.789 0.906 2.632 - 1TET C18 20 3.869 0.994 2.555 - 1TET C19 21 3.778 0.758 2.596 - 1TET N1 22 3.655 0.738 2.518 - 1TET C20 23 3.776 0.664 2.721 - 1TET C21 24 3.756 1.516 2.566 - 1TET C22 25 3.621 1.568 2.572 - 1TET H1 26 3.473 1.354 2.353 - 1TET H2 27 3.693 1.255 2.356 - 1TET H3 28 4.130 1.082 2.497 - 1TET H4 29 4.514 1.284 2.422 - 1TET H5 30 4.406 1.426 2.424 - 1TET H6 31 4.435 1.340 2.269 - 1TET H7 32 4.197 1.475 2.327 - 1TET H8 33 3.981 1.538 2.384 - 1TET H9 34 3.805 1.280 2.719 - 1TET H10 35 3.652 1.140 2.842 - 1TET H11 36 3.653 0.897 2.797 - 1TET H12 37 3.932 0.951 2.478 - 1TET H13 38 3.867 0.732 2.540 - 1TET H14 39 3.572 0.708 2.569 - 1TET H15 40 3.679 0.671 2.772 - 1TET H16 41 3.853 0.695 2.792 - 1TET H17 42 3.787 0.564 2.678 - 1TET H18 43 3.835 1.556 2.626 - 1TET H19 44 3.599 1.648 2.641 - 2TET C23 45 3.647 0.729 2.377 - 2TET O3 46 3.754 0.732 2.311 - 2TET C24 47 3.520 0.713 2.295 - 2TET C25 48 3.400 0.745 2.351 - 2TET C26 49 3.281 0.741 2.280 - 2TET C27 50 3.277 0.706 2.142 - 2TET C28 51 3.151 0.708 2.064 - 2TET C29 52 3.036 0.647 2.119 - 2TET C30 53 2.919 0.660 2.036 - 2TET C31 54 2.920 0.715 1.908 - 2TET O4 55 2.805 0.738 1.832 - 2TET C32 56 2.704 0.637 1.831 - 2TET C33 57 3.043 0.766 1.854 - 2TET C34 58 3.157 0.759 1.933 - 2TET C35 59 3.024 0.584 2.253 - 2TET C36 60 2.922 0.627 2.339 - 2TET C37 61 2.913 0.571 2.464 - 2TET C38 62 3.002 0.473 2.509 - 2TET C39 63 3.107 0.437 2.430 - 2TET C40 64 3.115 0.492 2.306 - 2TET C41 65 3.199 0.324 2.476 - 2TET N2 66 3.324 0.327 2.402 - 2TET C42 67 3.144 0.185 2.449 - 2TET C43 68 3.400 0.667 2.089 - 2TET C44 69 3.519 0.676 2.158 - 2TET H20 70 3.398 0.779 2.455 - 2TET H21 71 3.195 0.780 2.333 - 2TET H22 72 2.828 0.615 2.075 - 2TET H23 73 2.750 0.538 1.841 - 2TET H24 74 2.649 0.637 1.738 - 2TET H25 75 2.641 0.659 1.919 - 2TET H26 76 3.047 0.814 1.756 - 2TET H27 77 3.246 0.800 1.887 - 2TET H28 78 2.842 0.696 2.311 - 2TET H29 79 2.830 0.599 2.528 - 2TET H30 80 2.982 0.426 2.605 - 2TET H31 81 3.193 0.449 2.244 - 2TET H32 82 3.221 0.330 2.583 - 2TET H33 83 3.317 0.276 2.313 - 2TET H34 84 3.197 0.107 2.502 - 2TET H35 85 3.154 0.165 2.342 - 2TET H36 86 3.041 0.175 2.485 - 2TET H37 87 3.399 0.634 1.985 - 2TET H38 88 3.611 0.646 2.109 - 3TET C45 89 3.440 0.389 2.444 - 3TET O5 90 3.433 0.450 2.555 - 3TET C46 91 3.559 0.388 2.363 - 3TET C47 92 3.689 0.408 2.421 - 3TET C48 93 3.805 0.399 2.349 - 3TET C49 94 3.804 0.375 2.212 - 3TET C50 95 3.928 0.389 2.131 - 3TET C51 96 3.975 0.295 2.039 - 3TET C52 97 4.083 0.329 1.956 - 3TET C53 98 4.152 0.448 1.967 - 3TET O6 99 4.261 0.461 1.888 - 3TET C54 100 4.313 0.596 1.859 - 3TET C55 101 4.114 0.536 2.069 - 3TET C56 102 4.001 0.509 2.146 - 3TET C57 103 3.916 0.157 2.011 - 3TET C58 104 3.881 0.112 1.879 - 3TET C59 105 3.819 -0.009 1.867 - 3TET C60 106 3.795 -0.094 1.972 - 3TET C61 107 3.831 -0.056 2.103 - 3TET C62 108 3.889 0.071 2.118 - 3TET C63 109 3.812 -0.154 2.218 - 3TET N3 110 3.810 -0.081 2.342 - 3TET C64 111 3.930 -0.252 2.228 - 3TET C65 112 3.676 0.332 2.155 - 3TET C66 113 3.554 0.346 2.231 - 3TET H39 114 3.685 0.419 2.528 - 3TET H40 115 3.893 0.416 2.410 - 3TET H41 116 4.115 0.255 1.882 - 3TET H42 117 4.387 0.583 1.778 - 3TET H43 118 4.358 0.643 1.947 - 3TET H44 119 4.230 0.658 1.823 - 3TET H45 120 4.179 0.621 2.086 - 3TET H46 121 3.983 0.580 2.227 - 3TET H47 122 3.899 0.175 1.793 - 3TET H48 123 3.796 -0.041 1.766 - 3TET H49 124 3.754 -0.191 1.946 - 3TET H50 125 3.914 0.100 2.219 - 3TET H51 126 3.723 -0.216 2.200 - 3TET H52 127 3.892 -0.076 2.401 - 3TET H53 128 4.024 -0.198 2.226 - 3TET H54 129 3.931 -0.330 2.152 - 3TET H55 130 3.923 -0.310 2.321 - 3TET H56 131 3.668 0.304 2.051 - 3TET H57 132 3.464 0.341 2.172 - 4TET C67 133 3.696 -0.021 2.390 - 4TET O7 134 3.593 -0.031 2.328 - 4TET C68 135 3.701 0.069 2.516 - 4TET C69 136 3.583 0.096 2.587 - 4TET C70 137 3.584 0.176 2.698 - 4TET C71 138 3.705 0.237 2.740 - 4TET C72 139 3.707 0.312 2.872 - 4TET C73 140 3.803 0.293 2.976 - 4TET C74 141 3.802 0.389 3.083 - 4TET C75 142 3.699 0.481 3.102 - 4TET O8 143 3.719 0.556 3.216 - 4TET C76 144 3.644 0.677 3.215 - 4TET C77 145 3.601 0.487 3.001 - 4TET C78 146 3.611 0.410 2.883 - 4TET C79 147 3.914 0.193 2.971 - 4TET C80 148 4.038 0.217 3.023 - 4TET C81 149 4.142 0.125 3.014 - 4TET C82 150 4.113 0.004 2.954 - 4TET C83 151 3.982 -0.033 2.919 - 4TET C84 152 3.883 0.064 2.927 - 4TET C85 153 3.959 -0.170 2.865 - 4TET N4 154 3.957 -0.155 2.718 - 4TET C86 155 3.822 -0.234 2.914 - 4TET C87 156 3.822 0.217 2.666 - 4TET C88 157 3.816 0.132 2.560 - 4TET H58 158 3.489 0.047 2.562 - 4TET H59 159 3.496 0.200 2.759 - 4TET H60 160 3.878 0.382 3.160 - 4TET H61 161 3.670 0.736 3.303 - 4TET H62 162 3.538 0.654 3.222 - 4TET H63 163 3.666 0.735 3.124 - 4TET H64 164 3.521 0.560 3.006 - 4TET H65 165 3.554 0.437 2.795 - 4TET H66 166 4.066 0.316 3.062 - 4TET H67 167 4.241 0.146 3.052 - 4TET H68 168 4.198 -0.065 2.946 - 4TET H69 169 3.786 0.037 2.887 - 4TET H70 170 4.044 -0.233 2.895 - 4TET H71 171 3.893 -0.083 2.684 - 4TET H72 172 3.816 -0.233 3.023 - 4TET H73 173 3.813 -0.339 2.883 - 4TET H74 174 3.745 -0.175 2.866 - 4TET H75 175 3.916 0.262 2.695 - 4TET H76 176 3.912 0.113 2.510 - 5CAP C89 177 3.154 1.522 2.430 - 5CAP O9 178 3.286 1.464 2.452 - 5CAP H77 179 3.093 1.452 2.373 - 5CAP H78 180 3.154 1.621 2.384 - 5CAP H79 181 3.112 1.544 2.528 - 6CAP C90 182 4.424 -0.214 2.729 - 6CAP C91 183 4.317 -0.158 2.636 - 6CAP C92 184 4.349 -0.203 2.492 - 6CAP C93 185 4.337 -0.006 2.642 - 6CAP O10 186 4.190 -0.203 2.692 - 6CAP C94 187 4.071 -0.156 2.642 - 6CAP O11 188 4.051 -0.127 2.525 - 6CAP H80 189 4.526 -0.186 2.700 - 6CAP H81 190 4.416 -0.323 2.719 - 6CAP H82 191 4.405 -0.171 2.827 - 6CAP H83 192 4.301 -0.132 2.422 - 6CAP H84 193 4.309 -0.303 2.471 - 6CAP H85 194 4.455 -0.216 2.472 - 6CAP H86 195 4.313 0.019 2.745 - 6CAP H87 196 4.438 0.026 2.615 - 6CAP H88 197 4.263 0.047 2.580 - 4.32530 4.32530 4.32530 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84800.0 - 197 - 1TET C1 1 3.290 1.293 2.874 - 1TET O1 2 3.262 1.378 2.956 - 1TET C2 3 3.415 1.310 2.799 - 1TET C3 4 3.462 1.219 2.701 - 1TET C4 5 3.572 1.247 2.624 - 1TET C5 6 3.654 1.354 2.651 - 1TET C6 7 3.787 1.365 2.583 - 1TET C7 8 3.879 1.261 2.558 - 1TET C8 9 3.999 1.288 2.485 - 1TET C9 10 4.024 1.415 2.436 - 1TET O2 11 4.140 1.429 2.367 - 1TET C10 12 4.138 1.524 2.259 - 1TET C11 13 3.934 1.518 2.464 - 1TET C12 14 3.817 1.493 2.538 - 1TET C13 15 3.862 1.120 2.609 - 1TET C14 16 3.825 1.095 2.744 - 1TET C15 17 3.799 0.963 2.778 - 1TET C16 18 3.821 0.858 2.684 - 1TET C17 19 3.856 0.890 2.546 - 1TET C18 20 3.885 1.020 2.515 - 1TET C19 21 3.869 0.782 2.438 - 1TET N1 22 3.745 0.748 2.383 - 1TET C20 23 3.946 0.662 2.487 - 1TET C21 24 3.615 1.443 2.757 - 1TET C22 25 3.492 1.426 2.817 - 1TET H1 26 3.400 1.133 2.679 - 1TET H2 27 3.599 1.179 2.544 - 1TET H3 28 4.075 1.214 2.466 - 1TET H4 29 4.235 1.509 2.212 - 1TET H5 30 4.128 1.628 2.292 - 1TET H6 31 4.050 1.502 2.196 - 1TET H7 32 3.941 1.618 2.425 - 1TET H8 33 3.748 1.576 2.549 - 1TET H9 34 3.822 1.171 2.822 - 1TET H10 35 3.780 0.943 2.883 - 1TET H11 36 3.803 0.755 2.713 - 1TET H12 37 3.904 1.046 2.411 - 1TET H13 38 3.944 0.823 2.369 - 1TET H14 39 3.662 0.757 2.442 - 1TET H15 40 3.904 0.618 2.578 - 1TET H16 41 4.050 0.690 2.510 - 1TET H17 42 3.956 0.579 2.417 - 1TET H18 43 3.671 1.533 2.781 - 1TET H19 44 3.454 1.504 2.882 - 2TET C23 45 3.725 0.719 2.246 - 2TET O3 46 3.824 0.692 2.174 - 2TET C24 47 3.587 0.716 2.193 - 2TET C25 48 3.479 0.787 2.245 - 2TET C26 49 3.350 0.776 2.195 - 2TET C27 50 3.326 0.695 2.084 - 2TET C28 51 3.188 0.677 2.020 - 2TET C29 52 3.068 0.670 2.095 - 2TET C30 53 2.947 0.682 2.035 - 2TET C31 54 2.931 0.686 1.899 - 2TET O4 55 2.801 0.691 1.845 - 2TET C32 56 2.790 0.640 1.708 - 2TET C33 57 3.048 0.688 1.817 - 2TET C34 58 3.180 0.679 1.876 - 2TET C35 59 3.066 0.644 2.238 - 2TET C36 60 2.997 0.730 2.327 - 2TET C37 61 2.997 0.699 2.464 - 2TET C38 62 3.067 0.593 2.515 - 2TET C39 63 3.148 0.512 2.430 - 2TET C40 64 3.138 0.540 2.293 - 2TET C41 65 3.231 0.397 2.484 - 2TET N2 66 3.335 0.369 2.391 - 2TET C42 67 3.144 0.270 2.498 - 2TET C43 68 3.434 0.640 2.020 - 2TET C44 69 3.564 0.642 2.076 - 2TET H20 70 3.500 0.853 2.329 - 2TET H21 71 3.265 0.822 2.246 - 2TET H22 72 2.857 0.665 2.094 - 2TET H23 73 2.859 0.557 1.695 - 2TET H24 74 2.825 0.718 1.639 - 2TET H25 75 2.684 0.617 1.689 - 2TET H26 76 3.036 0.690 1.709 - 2TET H27 77 3.256 0.690 1.800 - 2TET H28 78 2.947 0.819 2.290 - 2TET H29 79 2.944 0.755 2.540 - 2TET H30 80 3.069 0.583 2.623 - 2TET H31 81 3.188 0.479 2.218 - 2TET H32 82 3.276 0.420 2.580 - 2TET H33 83 3.329 0.287 2.331 - 2TET H34 84 3.123 0.235 2.397 - 2TET H35 85 3.052 0.282 2.556 - 2TET H36 86 3.204 0.194 2.549 - 2TET H37 87 3.415 0.576 1.934 - 2TET H38 88 3.643 0.587 2.024 - 3TET C45 89 3.462 0.427 2.394 - 3TET O5 90 3.479 0.517 2.474 - 3TET C46 91 3.572 0.376 2.298 - 3TET C47 92 3.707 0.394 2.333 - 3TET C48 93 3.808 0.353 2.244 - 3TET C49 94 3.779 0.301 2.119 - 3TET C50 95 3.877 0.283 2.018 - 3TET C51 96 3.904 0.155 1.964 - 3TET C52 97 4.001 0.143 1.866 - 3TET C53 98 4.067 0.254 1.811 - 3TET O6 99 4.162 0.231 1.715 - 3TET C54 100 4.169 0.337 1.619 - 3TET C55 101 4.032 0.377 1.869 - 3TET C56 102 3.941 0.397 1.962 - 3TET C57 103 3.835 0.033 2.002 - 3TET C58 104 3.757 -0.045 1.910 - 3TET C59 105 3.710 -0.168 1.957 - 3TET C60 106 3.738 -0.222 2.081 - 3TET C61 107 3.815 -0.147 2.169 - 3TET C62 108 3.861 -0.022 2.130 - 3TET C63 109 3.820 -0.205 2.308 - 3TET N3 110 3.822 -0.097 2.408 - 3TET C64 111 3.954 -0.280 2.327 - 3TET C65 112 3.643 0.284 2.087 - 3TET C66 113 3.540 0.315 2.178 - 3TET H39 114 3.736 0.451 2.420 - 3TET H40 115 3.911 0.384 2.262 - 3TET H41 116 4.014 0.051 1.810 - 3TET H42 117 4.215 0.298 1.528 - 3TET H43 118 4.233 0.413 1.665 - 3TET H44 119 4.071 0.378 1.596 - 3TET H45 120 4.086 0.463 1.831 - 3TET H46 121 3.914 0.493 2.004 - 3TET H47 122 3.734 -0.015 1.808 - 3TET H48 123 3.636 -0.224 1.901 - 3TET H49 124 3.691 -0.314 2.117 - 3TET H50 125 3.918 0.036 2.201 - 3TET H51 126 3.733 -0.269 2.326 - 3TET H52 127 3.909 -0.085 2.460 - 3TET H53 128 4.039 -0.213 2.305 - 3TET H54 129 3.961 -0.368 2.263 - 3TET H55 130 3.967 -0.314 2.430 - 3TET H56 131 3.617 0.239 1.993 - 3TET H57 132 3.438 0.292 2.151 - 4TET C67 133 3.711 -0.021 2.444 - 4TET O7 134 3.603 -0.057 2.393 - 4TET C68 135 3.723 0.100 2.532 - 4TET C69 136 3.604 0.153 2.592 - 4TET C70 137 3.618 0.256 2.686 - 4TET C71 138 3.747 0.310 2.722 - 4TET C72 139 3.763 0.418 2.818 - 4TET C73 140 3.864 0.432 2.919 - 4TET C74 141 3.869 0.545 3.002 - 4TET C75 142 3.772 0.645 2.992 - 4TET O8 143 3.774 0.761 3.068 - 4TET C76 144 3.894 0.803 3.137 - 4TET C77 145 3.672 0.627 2.901 - 4TET C78 146 3.670 0.524 2.809 - 4TET C79 147 3.973 0.329 2.941 - 4TET C80 148 4.104 0.370 2.961 - 4TET C81 149 4.207 0.279 2.982 - 4TET C82 150 4.176 0.143 2.984 - 4TET C83 151 4.043 0.101 2.970 - 4TET C84 152 3.940 0.191 2.945 - 4TET C85 153 4.019 -0.047 2.962 - 4TET N4 154 3.983 -0.078 2.827 - 4TET C86 155 3.903 -0.089 3.062 - 4TET C87 156 3.858 0.266 2.652 - 4TET C88 157 3.848 0.162 2.555 - 4TET H58 158 3.509 0.109 2.567 - 4TET H59 159 3.532 0.303 2.732 - 4TET H60 160 3.944 0.550 3.079 - 4TET H61 161 3.977 0.822 3.070 - 4TET H62 162 3.927 0.724 3.206 - 4TET H63 163 3.872 0.895 3.193 - 4TET H64 164 3.601 0.707 2.883 - 4TET H65 165 3.590 0.515 2.737 - 4TET H66 166 4.143 0.471 2.967 - 4TET H67 167 4.309 0.316 2.984 - 4TET H68 168 4.260 0.076 3.003 - 4TET H69 169 3.836 0.168 2.922 - 4TET H70 170 4.109 -0.102 2.992 - 4TET H71 171 3.904 -0.025 2.793 - 4TET H72 172 3.915 -0.033 3.155 - 4TET H73 173 3.909 -0.196 3.082 - 4TET H74 174 3.802 -0.073 3.022 - 4TET H75 175 3.958 0.308 2.665 - 4TET H76 176 3.938 0.135 2.502 - 5CAP C89 177 3.087 1.174 2.906 - 5CAP O9 178 3.219 1.177 2.851 - 5CAP H77 179 3.037 1.266 2.877 - 5CAP H78 180 3.083 1.165 3.015 - 5CAP H79 181 3.034 1.095 2.851 - 6CAP C90 182 4.432 -0.155 2.711 - 6CAP C91 183 4.300 -0.113 2.651 - 6CAP C92 184 4.282 -0.192 2.516 - 6CAP C93 185 4.304 0.039 2.629 - 6CAP O10 186 4.193 -0.145 2.746 - 6CAP C94 187 4.071 -0.093 2.727 - 6CAP O11 188 4.021 -0.063 2.622 - 6CAP H80 189 4.512 -0.096 2.664 - 6CAP H81 190 4.452 -0.262 2.705 - 6CAP H82 191 4.441 -0.132 2.818 - 6CAP H83 192 4.266 -0.299 2.530 - 6CAP H84 193 4.367 -0.174 2.450 - 6CAP H85 194 4.196 -0.154 2.460 - 6CAP H86 195 4.313 0.081 2.729 - 6CAP H87 196 4.396 0.061 2.576 - 6CAP H88 197 4.219 0.074 2.571 - 4.31746 4.31746 4.31746 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 85800.0 - 197 - 1TET C1 1 3.366 1.177 2.920 - 1TET O1 2 3.344 1.239 3.018 - 1TET C2 3 3.487 1.216 2.845 - 1TET C3 4 3.507 1.166 2.716 - 1TET C4 5 3.617 1.204 2.642 - 1TET C5 6 3.713 1.295 2.690 - 1TET C6 7 3.836 1.328 2.618 - 1TET C7 8 3.925 1.223 2.565 - 1TET C8 9 4.051 1.256 2.511 - 1TET C9 10 4.089 1.390 2.502 - 1TET O2 11 4.201 1.412 2.431 - 1TET C10 12 4.237 1.548 2.413 - 1TET C11 13 4.007 1.485 2.562 - 1TET C12 14 3.881 1.457 2.618 - 1TET C13 15 3.893 1.071 2.566 - 1TET C14 16 3.857 1.006 2.689 - 1TET C15 17 3.819 0.871 2.683 - 1TET C16 18 3.830 0.801 2.567 - 1TET C17 19 3.863 0.864 2.445 - 1TET C18 20 3.891 1.002 2.450 - 1TET C19 21 3.864 0.794 2.318 - 1TET N1 22 3.739 0.719 2.290 - 1TET C20 23 3.992 0.702 2.323 - 1TET C21 24 3.692 1.352 2.808 - 1TET C22 25 3.582 1.307 2.893 - 1TET H1 26 3.447 1.096 2.657 - 1TET H2 27 3.638 1.160 2.545 - 1TET H3 28 4.116 1.176 2.478 - 1TET H4 29 4.158 1.603 2.361 - 1TET H5 30 4.323 1.549 2.346 - 1TET H6 31 4.258 1.587 2.512 - 1TET H7 32 4.031 1.591 2.563 - 1TET H8 33 3.820 1.534 2.664 - 1TET H9 34 3.863 1.061 2.783 - 1TET H10 35 3.787 0.821 2.774 - 1TET H11 36 3.812 0.695 2.576 - 1TET H12 37 3.912 1.057 2.359 - 1TET H13 38 3.879 0.871 2.243 - 1TET H14 39 3.661 0.725 2.355 - 1TET H15 40 3.981 0.624 2.399 - 1TET H16 41 4.093 0.742 2.339 - 1TET H17 42 3.997 0.662 2.222 - 1TET H18 43 3.767 1.420 2.846 - 1TET H19 44 3.578 1.339 2.996 - 2TET C23 45 3.703 0.698 2.157 - 2TET O3 46 3.786 0.691 2.068 - 2TET C24 47 3.556 0.668 2.132 - 2TET C25 48 3.453 0.725 2.206 - 2TET C26 49 3.319 0.710 2.165 - 2TET C27 50 3.291 0.632 2.046 - 2TET C28 51 3.154 0.632 1.996 - 2TET C29 52 3.044 0.603 2.082 - 2TET C30 53 2.916 0.608 2.022 - 2TET C31 54 2.892 0.634 1.886 - 2TET O4 55 2.762 0.631 1.845 - 2TET C32 56 2.728 0.705 1.729 - 2TET C33 57 3.008 0.640 1.804 - 2TET C34 58 3.135 0.640 1.859 - 2TET C35 59 3.044 0.569 2.227 - 2TET C36 60 2.947 0.626 2.312 - 2TET C37 61 2.938 0.592 2.445 - 2TET C38 62 3.039 0.508 2.497 - 2TET C39 63 3.133 0.446 2.415 - 2TET C40 64 3.141 0.483 2.281 - 2TET C41 65 3.239 0.351 2.479 - 2TET N2 66 3.357 0.332 2.393 - 2TET C42 67 3.173 0.216 2.495 - 2TET C43 68 3.399 0.571 1.971 - 2TET C44 69 3.530 0.587 2.022 - 2TET H20 70 3.478 0.794 2.288 - 2TET H21 71 3.236 0.761 2.213 - 2TET H22 72 2.827 0.587 2.082 - 2TET H23 73 2.762 0.654 1.639 - 2TET H24 74 2.766 0.808 1.733 - 2TET H25 75 2.619 0.710 1.717 - 2TET H26 76 2.997 0.652 1.697 - 2TET H27 77 3.219 0.648 1.790 - 2TET H28 78 2.878 0.702 2.278 - 2TET H29 79 2.861 0.643 2.502 - 2TET H30 80 3.054 0.499 2.605 - 2TET H31 81 3.214 0.429 2.221 - 2TET H32 82 3.272 0.396 2.573 - 2TET H33 83 3.367 0.243 2.346 - 2TET H34 84 3.258 0.148 2.504 - 2TET H35 85 3.109 0.196 2.408 - 2TET H36 86 3.119 0.217 2.590 - 2TET H37 87 3.385 0.523 1.874 - 2TET H38 88 3.612 0.539 1.969 - 3TET C45 89 3.475 0.401 2.394 - 3TET O5 90 3.490 0.495 2.472 - 3TET C46 91 3.586 0.353 2.303 - 3TET C47 92 3.710 0.416 2.316 - 3TET C48 93 3.807 0.389 2.215 - 3TET C49 94 3.782 0.309 2.104 - 3TET C50 95 3.883 0.286 2.000 - 3TET C51 96 3.901 0.159 1.947 - 3TET C52 97 3.985 0.146 1.835 - 3TET C53 98 4.060 0.254 1.787 - 3TET O6 99 4.146 0.227 1.684 - 3TET C54 100 4.168 0.319 1.579 - 3TET C55 101 4.042 0.378 1.843 - 3TET C56 102 3.961 0.394 1.953 - 3TET C57 103 3.854 0.034 2.008 - 3TET C58 104 3.801 -0.065 1.924 - 3TET C59 105 3.769 -0.192 1.966 - 3TET C60 106 3.779 -0.223 2.102 - 3TET C61 107 3.819 -0.124 2.195 - 3TET C62 108 3.857 0.003 2.148 - 3TET C63 109 3.813 -0.152 2.343 - 3TET N3 110 3.809 -0.031 2.429 - 3TET C64 111 3.932 -0.230 2.384 - 3TET C65 112 3.662 0.246 2.092 - 3TET C66 113 3.565 0.267 2.196 - 3TET H39 114 3.735 0.478 2.402 - 3TET H40 115 3.899 0.446 2.225 - 3TET H41 116 4.008 0.056 1.779 - 3TET H42 117 4.210 0.272 1.490 - 3TET H43 118 4.231 0.403 1.608 - 3TET H44 119 4.072 0.361 1.547 - 3TET H45 120 4.094 0.460 1.794 - 3TET H46 121 3.942 0.496 1.985 - 3TET H47 122 3.784 -0.049 1.818 - 3TET H48 123 3.744 -0.267 1.892 - 3TET H49 124 3.754 -0.324 2.132 - 3TET H50 125 3.880 0.080 2.220 - 3TET H51 126 3.723 -0.210 2.369 - 3TET H52 127 3.899 -0.005 2.470 - 3TET H53 128 4.024 -0.171 2.373 - 3TET H54 129 3.938 -0.319 2.321 - 3TET H55 130 3.937 -0.253 2.491 - 3TET H56 131 3.640 0.181 2.008 - 3TET H57 132 3.466 0.223 2.181 - 4TET C67 133 3.695 0.034 2.480 - 4TET O7 134 3.581 -0.004 2.449 - 4TET C68 135 3.709 0.156 2.569 - 4TET C69 136 3.610 0.193 2.659 - 4TET C70 137 3.620 0.301 2.750 - 4TET C71 138 3.736 0.375 2.751 - 4TET C72 139 3.736 0.495 2.839 - 4TET C73 140 3.832 0.518 2.938 - 4TET C74 141 3.817 0.627 3.027 - 4TET C75 142 3.699 0.708 3.024 - 4TET O8 143 3.696 0.811 3.115 - 4TET C76 144 3.591 0.910 3.110 - 4TET C77 145 3.600 0.677 2.927 - 4TET C78 146 3.620 0.575 2.835 - 4TET C79 147 3.954 0.432 2.967 - 4TET C80 148 4.085 0.482 2.972 - 4TET C81 149 4.193 0.394 2.973 - 4TET C82 150 4.174 0.255 2.968 - 4TET C83 151 4.048 0.201 2.977 - 4TET C84 152 3.941 0.291 2.972 - 4TET C85 153 4.021 0.051 2.960 - 4TET N4 154 3.993 0.022 2.824 - 4TET C86 155 3.910 0.002 3.057 - 4TET C87 156 3.841 0.339 2.671 - 4TET C88 157 3.824 0.239 2.575 - 4TET H58 158 3.520 0.133 2.667 - 4TET H59 159 3.542 0.321 2.823 - 4TET H60 160 3.883 0.642 3.112 - 4TET H61 161 3.611 0.993 3.178 - 4TET H62 162 3.494 0.862 3.126 - 4TET H63 163 3.583 0.959 3.013 - 4TET H64 164 3.512 0.738 2.915 - 4TET H65 165 3.545 0.566 2.759 - 4TET H66 166 4.098 0.589 2.969 - 4TET H67 167 4.294 0.435 2.973 - 4TET H68 168 4.260 0.189 2.963 - 4TET H69 169 3.842 0.249 2.966 - 4TET H70 170 4.113 -0.002 2.988 - 4TET H71 171 3.902 0.048 2.787 - 4TET H72 172 3.931 0.033 3.159 - 4TET H73 173 3.914 -0.108 3.054 - 4TET H74 174 3.812 0.031 3.018 - 4TET H75 175 3.931 0.402 2.665 - 4TET H76 176 3.913 0.215 2.516 - 5CAP C89 177 3.207 1.018 2.978 - 5CAP O9 178 3.296 1.072 2.876 - 5CAP H77 179 3.134 0.956 2.925 - 5CAP H78 180 3.152 1.088 3.041 - 5CAP H79 181 3.267 0.956 3.044 - 6CAP C90 182 4.442 -0.077 2.713 - 6CAP C91 183 4.313 -0.059 2.648 - 6CAP C92 184 4.276 -0.195 2.579 - 6CAP C93 185 4.323 0.061 2.553 - 6CAP O10 186 4.216 -0.030 2.755 - 6CAP C94 187 4.086 -0.003 2.727 - 6CAP O11 188 4.032 0.001 2.616 - 6CAP H80 189 4.478 0.011 2.767 - 6CAP H81 190 4.519 -0.100 2.639 - 6CAP H82 191 4.430 -0.151 2.792 - 6CAP H83 192 4.248 -0.263 2.660 - 6CAP H84 193 4.358 -0.238 2.520 - 6CAP H85 194 4.187 -0.188 2.517 - 6CAP H86 195 4.412 0.048 2.493 - 6CAP H87 196 4.238 0.070 2.484 - 6CAP H88 197 4.327 0.154 2.610 - 4.31696 4.31696 4.31696 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86200.0 - 197 - 1TET C1 1 3.380 1.157 2.998 - 1TET O1 2 3.391 1.197 3.114 - 1TET C2 3 3.485 1.206 2.904 - 1TET C3 4 3.489 1.160 2.769 - 1TET C4 5 3.585 1.205 2.677 - 1TET C5 6 3.683 1.298 2.723 - 1TET C6 7 3.799 1.342 2.641 - 1TET C7 8 3.897 1.251 2.593 - 1TET C8 9 4.001 1.298 2.506 - 1TET C9 10 4.004 1.429 2.465 - 1TET O2 11 4.110 1.458 2.378 - 1TET C10 12 4.103 1.581 2.305 - 1TET C11 13 3.915 1.518 2.513 - 1TET C12 14 3.822 1.477 2.603 - 1TET C13 15 3.895 1.110 2.618 - 1TET C14 16 3.866 1.062 2.748 - 1TET C15 17 3.846 0.929 2.772 - 1TET C16 18 3.855 0.829 2.675 - 1TET C17 19 3.885 0.871 2.544 - 1TET C18 20 3.900 1.012 2.518 - 1TET C19 21 3.897 0.769 2.430 - 1TET N1 22 3.772 0.758 2.357 - 1TET C20 23 3.948 0.632 2.473 - 1TET C21 24 3.685 1.336 2.854 - 1TET C22 25 3.586 1.296 2.939 - 1TET H1 26 3.414 1.098 2.722 - 1TET H2 27 3.577 1.183 2.570 - 1TET H3 28 4.072 1.229 2.461 - 1TET H4 29 4.023 1.581 2.231 - 1TET H5 30 4.199 1.589 2.254 - 1TET H6 31 4.087 1.668 2.371 - 1TET H7 32 3.903 1.625 2.498 - 1TET H8 33 3.771 1.565 2.643 - 1TET H9 34 3.857 1.134 2.830 - 1TET H10 35 3.814 0.891 2.869 - 1TET H11 36 3.827 0.727 2.696 - 1TET H12 37 3.910 1.042 2.413 - 1TET H13 38 3.971 0.801 2.356 - 1TET H14 39 3.691 0.743 2.416 - 1TET H15 40 3.871 0.581 2.531 - 1TET H16 41 4.040 0.654 2.528 - 1TET H17 42 3.979 0.574 2.386 - 1TET H18 43 3.765 1.401 2.886 - 1TET H19 44 3.591 1.334 3.041 - 2TET C23 45 3.758 0.728 2.224 - 2TET O3 46 3.847 0.705 2.146 - 2TET C24 47 3.623 0.712 2.166 - 2TET C25 48 3.509 0.770 2.228 - 2TET C26 49 3.379 0.747 2.183 - 2TET C27 50 3.355 0.665 2.070 - 2TET C28 51 3.220 0.642 2.007 - 2TET C29 52 3.100 0.610 2.081 - 2TET C30 53 2.975 0.604 2.014 - 2TET C31 54 2.970 0.621 1.876 - 2TET O4 55 2.843 0.620 1.813 - 2TET C32 56 2.824 0.671 1.678 - 2TET C33 57 3.088 0.644 1.803 - 2TET C34 58 3.210 0.657 1.865 - 2TET C35 59 3.102 0.590 2.229 - 2TET C36 60 3.006 0.658 2.308 - 2TET C37 61 3.023 0.657 2.446 - 2TET C38 62 3.113 0.579 2.507 - 2TET C39 63 3.195 0.492 2.429 - 2TET C40 64 3.194 0.502 2.292 - 2TET C41 65 3.295 0.404 2.506 - 2TET N2 66 3.403 0.348 2.426 - 2TET C42 67 3.219 0.279 2.561 - 2TET C43 68 3.468 0.603 2.013 - 2TET C44 69 3.597 0.631 2.055 - 2TET H20 70 3.522 0.823 2.322 - 2TET H21 71 3.293 0.797 2.228 - 2TET H22 72 2.885 0.600 2.074 - 2TET H23 73 2.858 0.598 1.603 - 2TET H24 74 2.877 0.765 1.661 - 2TET H25 75 2.717 0.682 1.661 - 2TET H26 76 3.078 0.659 1.697 - 2TET H27 77 3.299 0.683 1.808 - 2TET H28 78 2.931 0.717 2.259 - 2TET H29 79 2.960 0.719 2.508 - 2TET H30 80 3.124 0.563 2.614 - 2TET H31 81 3.263 0.453 2.224 - 2TET H32 82 3.333 0.468 2.587 - 2TET H33 83 3.399 0.249 2.399 - 2TET H34 84 3.153 0.248 2.479 - 2TET H35 85 3.156 0.315 2.643 - 2TET H36 86 3.284 0.199 2.596 - 2TET H37 87 3.455 0.536 1.929 - 2TET H38 88 3.676 0.587 1.994 - 3TET C45 89 3.520 0.419 2.395 - 3TET O5 90 3.545 0.524 2.457 - 3TET C46 91 3.617 0.363 2.293 - 3TET C47 92 3.747 0.408 2.302 - 3TET C48 93 3.841 0.353 2.212 - 3TET C49 94 3.804 0.257 2.117 - 3TET C50 95 3.904 0.212 2.014 - 3TET C51 96 3.915 0.083 1.967 - 3TET C52 97 4.011 0.050 1.869 - 3TET C53 98 4.091 0.145 1.812 - 3TET O6 99 4.187 0.105 1.730 - 3TET C54 100 4.176 0.169 1.603 - 3TET C55 101 4.072 0.281 1.856 - 3TET C56 102 3.984 0.313 1.955 - 3TET C57 103 3.833 -0.031 2.016 - 3TET C58 104 3.747 -0.109 1.933 - 3TET C59 105 3.659 -0.204 1.989 - 3TET C60 106 3.662 -0.224 2.124 - 3TET C61 107 3.748 -0.145 2.208 - 3TET C62 108 3.832 -0.054 2.153 - 3TET C63 109 3.755 -0.185 2.349 - 3TET N3 110 3.751 -0.068 2.438 - 3TET C64 111 3.886 -0.251 2.381 - 3TET C65 112 3.671 0.217 2.103 - 3TET C66 113 3.573 0.267 2.191 - 3TET H39 114 3.769 0.477 2.381 - 3TET H40 115 3.943 0.393 2.210 - 3TET H41 116 4.032 -0.052 1.839 - 3TET H42 117 4.234 0.261 1.597 - 3TET H43 118 4.073 0.194 1.578 - 3TET H44 119 4.211 0.096 1.530 - 3TET H45 120 4.133 0.358 1.809 - 3TET H46 121 3.969 0.414 1.993 - 3TET H47 122 3.752 -0.099 1.825 - 3TET H48 123 3.595 -0.259 1.923 - 3TET H49 124 3.590 -0.294 2.163 - 3TET H50 125 3.901 0.000 2.216 - 3TET H51 126 3.679 -0.260 2.372 - 3TET H52 127 3.840 -0.020 2.449 - 3TET H53 128 3.964 -0.179 2.355 - 3TET H54 129 3.897 -0.349 2.336 - 3TET H55 130 3.880 -0.266 2.490 - 3TET H56 131 3.631 0.149 2.029 - 3TET H57 132 3.469 0.238 2.179 - 4TET C67 133 3.647 -0.022 2.508 - 4TET O7 134 3.541 -0.079 2.496 - 4TET C68 135 3.661 0.096 2.598 - 4TET C69 136 3.566 0.115 2.702 - 4TET C70 137 3.570 0.225 2.786 - 4TET C71 138 3.668 0.330 2.766 - 4TET C72 139 3.673 0.452 2.851 - 4TET C73 140 3.796 0.499 2.903 - 4TET C74 141 3.787 0.623 2.973 - 4TET C75 142 3.668 0.695 2.990 - 4TET O8 143 3.680 0.808 3.063 - 4TET C76 144 3.560 0.889 3.076 - 4TET C77 145 3.549 0.645 2.938 - 4TET C78 146 3.551 0.524 2.865 - 4TET C79 147 3.928 0.434 2.886 - 4TET C80 148 4.039 0.509 2.860 - 4TET C81 149 4.166 0.450 2.853 - 4TET C82 150 4.178 0.312 2.865 - 4TET C83 151 4.065 0.230 2.889 - 4TET C84 152 3.943 0.296 2.897 - 4TET C85 153 4.077 0.075 2.889 - 4TET N4 154 4.017 0.011 2.772 - 4TET C86 155 4.014 0.023 3.014 - 4TET C87 156 3.763 0.296 2.667 - 4TET C88 157 3.762 0.189 2.585 - 4TET H58 158 3.483 0.050 2.725 - 4TET H59 159 3.498 0.234 2.866 - 4TET H60 160 3.875 0.672 3.014 - 4TET H61 161 3.586 0.977 3.134 - 4TET H62 162 3.482 0.836 3.133 - 4TET H63 163 3.522 0.916 2.977 - 4TET H64 164 3.447 0.682 2.936 - 4TET H65 165 3.464 0.487 2.813 - 4TET H66 166 4.038 0.616 2.842 - 4TET H67 167 4.256 0.507 2.836 - 4TET H68 168 4.276 0.267 2.860 - 4TET H69 169 3.852 0.240 2.918 - 4TET H70 170 4.185 0.055 2.891 - 4TET H71 171 3.916 -0.000 2.764 - 4TET H72 172 3.906 0.035 3.006 - 4TET H73 173 4.049 0.072 3.107 - 4TET H74 174 4.038 -0.083 3.027 - 4TET H75 175 3.839 0.370 2.647 - 4TET H76 176 3.843 0.175 2.513 - 5CAP C89 177 3.194 1.023 3.055 - 5CAP O9 178 3.281 1.071 2.954 - 5CAP H77 179 3.123 1.099 3.086 - 5CAP H78 180 3.251 0.989 3.144 - 5CAP H79 181 3.142 0.933 3.021 - 6CAP C90 182 4.442 0.029 2.584 - 6CAP C91 183 4.295 0.013 2.529 - 6CAP C92 184 4.292 -0.106 2.431 - 6CAP C93 185 4.261 0.146 2.459 - 6CAP O10 186 4.220 0.007 2.650 - 6CAP C94 187 4.086 0.004 2.651 - 6CAP O11 188 4.012 -0.008 2.556 - 6CAP H80 189 4.459 -0.059 2.645 - 6CAP H81 190 4.454 0.115 2.650 - 6CAP H82 191 4.520 0.043 2.509 - 6CAP H83 192 4.307 -0.196 2.492 - 6CAP H84 193 4.375 -0.090 2.362 - 6CAP H85 194 4.190 -0.108 2.390 - 6CAP H86 195 4.271 0.224 2.535 - 6CAP H87 196 4.339 0.162 2.385 - 6CAP H88 197 4.164 0.145 2.407 - 4.31738 4.31738 4.31738 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 87200.0 - 197 - 1TET C1 1 3.314 1.401 2.686 - 1TET O1 2 3.282 1.510 2.742 - 1TET C2 3 3.458 1.386 2.663 - 1TET C3 4 3.515 1.272 2.603 - 1TET C4 5 3.649 1.261 2.577 - 1TET C5 6 3.737 1.369 2.615 - 1TET C6 7 3.880 1.356 2.588 - 1TET C7 8 3.958 1.234 2.592 - 1TET C8 9 4.094 1.235 2.566 - 1TET C9 10 4.164 1.349 2.524 - 1TET O2 11 4.299 1.362 2.498 - 1TET C10 12 4.375 1.241 2.499 - 1TET C11 13 4.093 1.469 2.520 - 1TET C12 14 3.958 1.477 2.557 - 1TET C13 15 3.907 1.100 2.625 - 1TET C14 16 3.831 1.087 2.745 - 1TET C15 17 3.788 0.964 2.784 - 1TET C16 18 3.793 0.852 2.698 - 1TET C17 19 3.859 0.862 2.573 - 1TET C18 20 3.914 0.988 2.544 - 1TET C19 21 3.873 0.746 2.473 - 1TET N1 22 3.739 0.722 2.422 - 1TET C20 23 3.926 0.622 2.541 - 1TET C21 24 3.682 1.482 2.674 - 1TET C22 25 3.549 1.489 2.697 - 1TET H1 26 3.452 1.191 2.567 - 1TET H2 27 3.680 1.167 2.535 - 1TET H3 28 4.150 1.142 2.568 - 1TET H4 29 4.469 1.262 2.450 - 1TET H5 30 4.328 1.150 2.457 - 1TET H6 31 4.394 1.209 2.603 - 1TET H7 32 4.140 1.558 2.482 - 1TET H8 33 3.907 1.572 2.551 - 1TET H9 34 3.819 1.180 2.799 - 1TET H10 35 3.743 0.961 2.883 - 1TET H11 36 3.763 0.753 2.731 - 1TET H12 37 3.969 0.999 2.451 - 1TET H13 38 3.946 0.773 2.396 - 1TET H14 39 3.662 0.738 2.487 - 1TET H15 40 3.860 0.598 2.625 - 1TET H16 41 4.025 0.640 2.584 - 1TET H17 42 3.932 0.538 2.470 - 1TET H18 43 3.743 1.566 2.706 - 1TET H19 44 3.525 1.571 2.764 - 2TET C23 45 3.705 0.713 2.287 - 2TET O3 46 3.803 0.707 2.214 - 2TET C24 47 3.567 0.706 2.240 - 2TET C25 48 3.464 0.734 2.332 - 2TET C26 49 3.331 0.733 2.286 - 2TET C27 50 3.300 0.693 2.148 - 2TET C28 51 3.157 0.701 2.084 - 2TET C29 52 3.034 0.660 2.143 - 2TET C30 53 2.915 0.677 2.065 - 2TET C31 54 2.914 0.726 1.932 - 2TET O4 55 2.796 0.740 1.867 - 2TET C32 56 2.800 0.758 1.725 - 2TET C33 57 3.036 0.762 1.876 - 2TET C34 58 3.145 0.756 1.952 - 2TET C35 59 3.028 0.580 2.263 - 2TET C36 60 2.929 0.607 2.359 - 2TET C37 61 2.918 0.538 2.482 - 2TET C38 62 3.013 0.443 2.516 - 2TET C39 63 3.122 0.422 2.432 - 2TET C40 64 3.125 0.479 2.302 - 2TET C41 65 3.224 0.317 2.480 - 2TET N2 66 3.338 0.297 2.395 - 2TET C42 67 3.162 0.174 2.472 - 2TET C43 68 3.406 0.649 2.065 - 2TET C44 69 3.536 0.656 2.111 - 2TET H20 70 3.484 0.758 2.436 - 2TET H21 71 3.244 0.764 2.343 - 2TET H22 72 2.818 0.640 2.097 - 2TET H23 73 2.719 0.700 1.679 - 2TET H24 74 2.889 0.725 1.669 - 2TET H25 75 2.783 0.863 1.698 - 2TET H26 76 3.042 0.802 1.775 - 2TET H27 77 3.244 0.784 1.915 - 2TET H28 78 2.847 0.676 2.343 - 2TET H29 79 2.827 0.565 2.534 - 2TET H30 80 3.009 0.387 2.610 - 2TET H31 81 3.208 0.456 2.236 - 2TET H32 82 3.247 0.334 2.586 - 2TET H33 83 3.345 0.214 2.336 - 2TET H34 84 3.232 0.099 2.509 - 2TET H35 85 3.137 0.147 2.369 - 2TET H36 86 3.067 0.177 2.527 - 2TET H37 87 3.392 0.623 1.960 - 2TET H38 88 3.618 0.628 2.045 - 3TET C45 89 3.453 0.381 2.405 - 3TET O5 90 3.456 0.468 2.489 - 3TET C46 91 3.566 0.349 2.311 - 3TET C47 92 3.698 0.390 2.331 - 3TET C48 93 3.799 0.370 2.239 - 3TET C49 94 3.769 0.317 2.114 - 3TET C50 95 3.864 0.316 2.011 - 3TET C51 96 3.900 0.188 1.952 - 3TET C52 97 4.005 0.194 1.857 - 3TET C53 98 4.069 0.308 1.810 - 3TET O6 99 4.178 0.289 1.721 - 3TET C54 100 4.261 0.402 1.696 - 3TET C55 101 4.033 0.431 1.869 - 3TET C56 102 3.927 0.433 1.965 - 3TET C57 103 3.849 0.051 1.987 - 3TET C58 104 3.793 -0.023 1.887 - 3TET C59 105 3.755 -0.155 1.908 - 3TET C60 106 3.761 -0.203 2.036 - 3TET C61 107 3.803 -0.127 2.147 - 3TET C62 108 3.848 0.004 2.121 - 3TET C63 109 3.813 -0.190 2.285 - 3TET N3 110 3.815 -0.082 2.384 - 3TET C64 111 3.937 -0.280 2.298 - 3TET C65 112 3.636 0.280 2.084 - 3TET C66 113 3.534 0.289 2.183 - 3TET H39 114 3.708 0.441 2.425 - 3TET H40 115 3.898 0.409 2.259 - 3TET H41 116 4.033 0.096 1.817 - 3TET H42 117 4.310 0.436 1.787 - 3TET H43 118 4.209 0.489 1.656 - 3TET H44 119 4.344 0.375 1.631 - 3TET H45 120 4.090 0.521 1.844 - 3TET H46 121 3.908 0.527 2.014 - 3TET H47 122 3.794 0.017 1.786 - 3TET H48 123 3.709 -0.212 1.828 - 3TET H49 124 3.727 -0.305 2.048 - 3TET H50 125 3.892 0.072 2.193 - 3TET H51 126 3.726 -0.251 2.308 - 3TET H52 127 3.904 -0.041 2.412 - 3TET H53 128 4.025 -0.217 2.284 - 3TET H54 129 3.937 -0.357 2.221 - 3TET H55 130 3.945 -0.328 2.396 - 3TET H56 131 3.615 0.243 1.984 - 3TET H57 132 3.435 0.259 2.152 - 4TET C67 133 3.699 -0.018 2.439 - 4TET O7 134 3.589 -0.057 2.406 - 4TET C68 135 3.694 0.086 2.534 - 4TET C69 136 3.576 0.133 2.603 - 4TET C70 137 3.583 0.234 2.702 - 4TET C71 138 3.701 0.313 2.726 - 4TET C72 139 3.705 0.422 2.821 - 4TET C73 140 3.806 0.444 2.922 - 4TET C74 141 3.798 0.549 3.016 - 4TET C75 142 3.686 0.630 3.015 - 4TET O8 143 3.676 0.723 3.116 - 4TET C76 144 3.561 0.805 3.117 - 4TET C77 145 3.587 0.618 2.918 - 4TET C78 146 3.598 0.510 2.828 - 4TET C79 147 3.926 0.361 2.932 - 4TET C80 148 4.053 0.426 2.924 - 4TET C81 149 4.171 0.340 2.921 - 4TET C82 150 4.165 0.201 2.923 - 4TET C83 151 4.037 0.137 2.924 - 4TET C84 152 3.923 0.225 2.948 - 4TET C85 153 4.017 -0.016 2.912 - 4TET N4 154 3.989 -0.052 2.773 - 4TET C86 155 3.906 -0.075 3.002 - 4TET C87 156 3.818 0.280 2.649 - 4TET C88 157 3.812 0.164 2.560 - 4TET H58 158 3.478 0.088 2.598 - 4TET H59 159 3.497 0.267 2.760 - 4TET H60 160 3.870 0.562 3.095 - 4TET H61 161 3.549 0.864 3.025 - 4TET H62 162 3.560 0.882 3.194 - 4TET H63 163 3.471 0.746 3.134 - 4TET H64 164 3.503 0.688 2.919 - 4TET H65 165 3.516 0.496 2.759 - 4TET H66 166 4.048 0.534 2.919 - 4TET H67 167 4.264 0.394 2.912 - 4TET H68 168 4.255 0.141 2.920 - 4TET H69 169 3.826 0.179 2.955 - 4TET H70 170 4.109 -0.062 2.947 - 4TET H71 171 3.908 -0.001 2.742 - 4TET H72 172 3.806 -0.061 2.961 - 4TET H73 173 3.895 -0.037 3.105 - 4TET H74 174 3.923 -0.184 3.011 - 4TET H75 175 3.911 0.333 2.667 - 4TET H76 176 3.901 0.139 2.503 - 5CAP C89 177 3.093 1.320 2.675 - 5CAP O9 178 3.228 1.309 2.639 - 5CAP H77 179 3.049 1.421 2.666 - 5CAP H78 180 3.081 1.278 2.776 - 5CAP H79 181 3.031 1.251 2.617 - 6CAP C90 182 4.445 -0.135 2.717 - 6CAP C91 183 4.330 -0.084 2.636 - 6CAP C92 184 4.333 -0.159 2.500 - 6CAP C93 185 4.346 0.069 2.617 - 6CAP O10 186 4.215 -0.109 2.723 - 6CAP C94 187 4.091 -0.064 2.687 - 6CAP O11 188 4.052 -0.046 2.572 - 6CAP H80 189 4.433 -0.241 2.741 - 6CAP H81 190 4.456 -0.084 2.813 - 6CAP H82 191 4.542 -0.132 2.667 - 6CAP H83 192 4.284 -0.257 2.511 - 6CAP H84 193 4.432 -0.176 2.458 - 6CAP H85 194 4.283 -0.104 2.420 - 6CAP H86 195 4.267 0.110 2.552 - 6CAP H87 196 4.332 0.125 2.709 - 6CAP H88 197 4.444 0.078 2.568 - 4.33900 4.33900 4.33900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 87400.0 - 197 - 1TET C1 1 3.201 1.224 2.644 - 1TET O1 2 3.125 1.303 2.699 - 1TET C2 3 3.345 1.261 2.633 - 1TET C3 4 3.428 1.192 2.544 - 1TET C4 5 3.562 1.238 2.520 - 1TET C5 6 3.611 1.349 2.586 - 1TET C6 7 3.753 1.384 2.564 - 1TET C7 8 3.863 1.293 2.576 - 1TET C8 9 3.992 1.340 2.551 - 1TET C9 10 4.016 1.476 2.530 - 1TET O2 11 4.140 1.532 2.524 - 1TET C10 12 4.223 1.488 2.414 - 1TET C11 13 3.914 1.566 2.519 - 1TET C12 14 3.780 1.522 2.536 - 1TET C13 15 3.855 1.149 2.607 - 1TET C14 16 3.789 1.109 2.724 - 1TET C15 17 3.767 0.974 2.753 - 1TET C16 18 3.791 0.880 2.652 - 1TET C17 19 3.864 0.916 2.540 - 1TET C18 20 3.904 1.048 2.525 - 1TET C19 21 3.913 0.803 2.437 - 1TET N1 22 3.781 0.761 2.390 - 1TET C20 23 3.978 0.683 2.503 - 1TET C21 24 3.529 1.412 2.682 - 1TET C22 25 3.402 1.371 2.707 - 1TET H1 26 3.396 1.103 2.492 - 1TET H2 27 3.631 1.190 2.451 - 1TET H3 28 4.073 1.267 2.548 - 1TET H4 29 4.319 1.539 2.426 - 1TET H5 30 4.181 1.517 2.318 - 1TET H6 31 4.234 1.380 2.409 - 1TET H7 32 3.938 1.672 2.507 - 1TET H8 33 3.703 1.598 2.524 - 1TET H9 34 3.733 1.174 2.790 - 1TET H10 35 3.709 0.941 2.840 - 1TET H11 36 3.768 0.775 2.667 - 1TET H12 37 3.963 1.082 2.441 - 1TET H13 38 3.970 0.841 2.352 - 1TET H14 39 3.699 0.778 2.448 - 1TET H15 40 3.905 0.634 2.568 - 1TET H16 41 4.057 0.718 2.570 - 1TET H17 42 4.014 0.616 2.424 - 1TET H18 43 3.569 1.503 2.725 - 1TET H19 44 3.341 1.419 2.783 - 2TET C23 45 3.756 0.726 2.259 - 2TET O3 46 3.848 0.696 2.187 - 2TET C24 47 3.618 0.716 2.215 - 2TET C25 48 3.511 0.784 2.276 - 2TET C26 49 3.380 0.778 2.222 - 2TET C27 50 3.356 0.701 2.117 - 2TET C28 51 3.217 0.690 2.069 - 2TET C29 52 3.109 0.652 2.146 - 2TET C30 53 2.983 0.649 2.091 - 2TET C31 54 2.955 0.680 1.957 - 2TET O4 55 2.824 0.673 1.910 - 2TET C32 56 2.796 0.744 1.787 - 2TET C33 57 3.064 0.708 1.877 - 2TET C34 58 3.193 0.718 1.934 - 2TET C35 59 3.115 0.627 2.291 - 2TET C36 60 3.033 0.693 2.381 - 2TET C37 61 3.040 0.665 2.518 - 2TET C38 62 3.124 0.568 2.566 - 2TET C39 63 3.214 0.503 2.485 - 2TET C40 64 3.210 0.530 2.340 - 2TET C41 65 3.302 0.396 2.548 - 2TET N2 66 3.408 0.353 2.450 - 2TET C42 67 3.222 0.278 2.592 - 2TET C43 68 3.462 0.627 2.055 - 2TET C44 69 3.589 0.635 2.110 - 2TET H20 70 3.536 0.846 2.363 - 2TET H21 71 3.295 0.831 2.262 - 2TET H22 72 2.896 0.629 2.153 - 2TET H23 73 2.847 0.701 1.701 - 2TET H24 74 2.827 0.848 1.794 - 2TET H25 75 2.689 0.731 1.768 - 2TET H26 76 3.047 0.729 1.772 - 2TET H27 77 3.279 0.731 1.868 - 2TET H28 78 2.974 0.775 2.340 - 2TET H29 79 2.979 0.718 2.588 - 2TET H30 80 3.115 0.545 2.672 - 2TET H31 81 3.266 0.469 2.268 - 2TET H32 82 3.356 0.431 2.636 - 2TET H33 83 3.387 0.273 2.391 - 2TET H34 84 3.284 0.192 2.620 - 2TET H35 85 3.150 0.247 2.515 - 2TET H36 86 3.159 0.306 2.676 - 2TET H37 87 3.446 0.575 1.961 - 2TET H38 88 3.672 0.582 2.065 - 3TET C45 89 3.525 0.417 2.427 - 3TET O5 90 3.552 0.509 2.497 - 3TET C46 91 3.621 0.381 2.320 - 3TET C47 92 3.752 0.423 2.319 - 3TET C48 93 3.850 0.386 2.223 - 3TET C49 94 3.804 0.312 2.114 - 3TET C50 95 3.903 0.292 2.007 - 3TET C51 96 3.931 0.166 1.951 - 3TET C52 97 4.038 0.159 1.863 - 3TET C53 98 4.110 0.266 1.812 - 3TET O6 99 4.209 0.235 1.718 - 3TET C54 100 4.267 0.338 1.645 - 3TET C55 101 4.072 0.395 1.862 - 3TET C56 102 3.971 0.404 1.962 - 3TET C57 103 3.865 0.038 1.987 - 3TET C58 104 3.820 -0.043 1.884 - 3TET C59 105 3.757 -0.164 1.910 - 3TET C60 106 3.742 -0.203 2.042 - 3TET C61 107 3.786 -0.126 2.150 - 3TET C62 108 3.850 -0.004 2.121 - 3TET C63 109 3.770 -0.178 2.293 - 3TET N3 110 3.776 -0.066 2.385 - 3TET C64 111 3.887 -0.274 2.313 - 3TET C65 112 3.672 0.267 2.112 - 3TET C66 113 3.581 0.295 2.209 - 3TET H39 114 3.781 0.481 2.405 - 3TET H40 115 3.953 0.420 2.230 - 3TET H41 116 4.069 0.064 1.821 - 3TET H42 117 4.342 0.303 1.573 - 3TET H43 118 4.311 0.409 1.715 - 3TET H44 119 4.185 0.386 1.590 - 3TET H45 120 4.126 0.483 1.827 - 3TET H46 121 3.955 0.502 2.004 - 3TET H47 122 3.824 -0.007 1.782 - 3TET H48 123 3.724 -0.236 1.835 - 3TET H49 124 3.699 -0.301 2.064 - 3TET H50 125 3.891 0.060 2.199 - 3TET H51 126 3.670 -0.222 2.288 - 3TET H52 127 3.869 -0.029 2.405 - 3TET H53 128 3.983 -0.221 2.325 - 3TET H54 129 3.907 -0.337 2.226 - 3TET H55 130 3.859 -0.338 2.397 - 3TET H56 131 3.640 0.202 2.032 - 3TET H57 132 3.478 0.260 2.206 - 4TET C67 133 3.674 -0.023 2.469 - 4TET O7 134 3.562 -0.074 2.470 - 4TET C68 135 3.696 0.086 2.562 - 4TET C69 136 3.597 0.121 2.658 - 4TET C70 137 3.611 0.234 2.738 - 4TET C71 138 3.726 0.317 2.734 - 4TET C72 139 3.743 0.432 2.827 - 4TET C73 140 3.856 0.458 2.905 - 4TET C74 141 3.858 0.577 2.990 - 4TET C75 142 3.753 0.664 3.000 - 4TET O8 143 3.778 0.775 3.079 - 4TET C76 144 3.668 0.849 3.135 - 4TET C77 145 3.639 0.630 2.929 - 4TET C78 146 3.639 0.520 2.841 - 4TET C79 147 3.969 0.366 2.923 - 4TET C80 148 4.106 0.412 2.932 - 4TET C81 149 4.212 0.323 2.966 - 4TET C82 150 4.187 0.188 2.975 - 4TET C83 151 4.059 0.141 2.941 - 4TET C84 152 3.951 0.229 2.926 - 4TET C85 153 4.039 -0.006 2.942 - 4TET N4 154 3.974 -0.040 2.811 - 4TET C86 155 3.944 -0.048 3.055 - 4TET C87 156 3.824 0.286 2.643 - 4TET C88 157 3.810 0.175 2.563 - 4TET H58 158 3.501 0.073 2.670 - 4TET H59 159 3.538 0.256 2.816 - 4TET H60 160 3.945 0.601 3.049 - 4TET H61 161 3.625 0.917 3.060 - 4TET H62 162 3.709 0.906 3.219 - 4TET H63 163 3.588 0.790 3.176 - 4TET H64 164 3.549 0.689 2.935 - 4TET H65 165 3.552 0.493 2.782 - 4TET H66 166 4.122 0.519 2.915 - 4TET H67 167 4.301 0.376 2.998 - 4TET H68 168 4.270 0.124 2.999 - 4TET H69 169 3.851 0.191 2.917 - 4TET H70 170 4.134 -0.058 2.959 - 4TET H71 171 3.898 0.019 2.778 - 4TET H72 172 3.847 0.002 3.052 - 4TET H73 173 3.985 -0.015 3.151 - 4TET H74 174 3.929 -0.157 3.050 - 4TET H75 175 3.904 0.361 2.640 - 4TET H76 176 3.896 0.147 2.504 - 5CAP C89 177 3.026 1.069 2.622 - 5CAP O9 178 3.157 1.110 2.578 - 5CAP H77 179 3.022 1.073 2.731 - 5CAP H78 180 3.011 0.965 2.591 - 5CAP H79 181 2.953 1.145 2.593 - 6CAP C90 182 4.380 -0.246 2.701 - 6CAP C91 183 4.254 -0.192 2.630 - 6CAP C92 184 4.194 -0.294 2.543 - 6CAP C93 185 4.310 -0.079 2.533 - 6CAP O10 186 4.166 -0.142 2.735 - 6CAP C94 187 4.046 -0.094 2.707 - 6CAP O11 188 4.008 -0.057 2.593 - 6CAP H80 189 4.354 -0.310 2.785 - 6CAP H81 190 4.431 -0.160 2.746 - 6CAP H82 191 4.455 -0.289 2.635 - 6CAP H83 192 4.108 -0.257 2.487 - 6CAP H84 193 4.167 -0.382 2.603 - 6CAP H85 194 4.264 -0.323 2.465 - 6CAP H86 195 4.233 -0.046 2.464 - 6CAP H87 196 4.349 0.009 2.586 - 6CAP H88 197 4.384 -0.121 2.464 - 4.32079 4.32079 4.32079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 87600.0 - 197 - 1TET C1 1 3.285 1.369 2.694 - 1TET O1 2 3.237 1.461 2.757 - 1TET C2 3 3.431 1.359 2.698 - 1TET C3 4 3.492 1.271 2.610 - 1TET C4 5 3.637 1.271 2.602 - 1TET C5 6 3.712 1.352 2.686 - 1TET C6 7 3.865 1.355 2.679 - 1TET C7 8 3.946 1.236 2.650 - 1TET C8 9 4.082 1.256 2.628 - 1TET C9 10 4.145 1.375 2.644 - 1TET O2 11 4.280 1.373 2.649 - 1TET C10 12 4.339 1.481 2.579 - 1TET C11 13 4.069 1.487 2.685 - 1TET C12 14 3.932 1.474 2.690 - 1TET C13 15 3.897 1.096 2.658 - 1TET C14 16 3.819 1.038 2.763 - 1TET C15 17 3.762 0.911 2.752 - 1TET C16 18 3.776 0.838 2.635 - 1TET C17 19 3.856 0.894 2.533 - 1TET C18 20 3.913 1.020 2.543 - 1TET C19 21 3.879 0.818 2.407 - 1TET N1 22 3.744 0.798 2.351 - 1TET C20 23 3.966 0.691 2.426 - 1TET C21 24 3.643 1.430 2.779 - 1TET C22 25 3.509 1.441 2.783 - 1TET H1 26 3.431 1.205 2.547 - 1TET H2 27 3.686 1.209 2.527 - 1TET H3 28 4.146 1.172 2.604 - 1TET H4 29 4.301 1.478 2.476 - 1TET H5 30 4.445 1.458 2.564 - 1TET H6 31 4.327 1.579 2.624 - 1TET H7 32 4.114 1.583 2.704 - 1TET H8 33 3.880 1.567 2.707 - 1TET H9 34 3.813 1.095 2.855 - 1TET H10 35 3.705 0.881 2.840 - 1TET H11 36 3.739 0.736 2.633 - 1TET H12 37 3.969 1.062 2.460 - 1TET H13 38 3.942 0.878 2.341 - 1TET H14 39 3.673 0.772 2.421 - 1TET H15 40 3.910 0.611 2.476 - 1TET H16 41 4.059 0.711 2.481 - 1TET H17 42 3.996 0.652 2.329 - 1TET H18 43 3.696 1.496 2.848 - 1TET H19 44 3.467 1.515 2.849 - 2TET C23 45 3.718 0.771 2.219 - 2TET O3 46 3.811 0.782 2.141 - 2TET C24 47 3.582 0.726 2.179 - 2TET C25 48 3.466 0.772 2.242 - 2TET C26 49 3.340 0.726 2.202 - 2TET C27 50 3.330 0.645 2.086 - 2TET C28 51 3.194 0.610 2.023 - 2TET C29 52 3.079 0.567 2.091 - 2TET C30 53 2.959 0.558 2.010 - 2TET C31 54 2.961 0.580 1.869 - 2TET O4 55 2.842 0.564 1.805 - 2TET C32 56 2.821 0.627 1.680 - 2TET C33 57 3.075 0.615 1.811 - 2TET C34 58 3.194 0.631 1.882 - 2TET C35 59 3.067 0.529 2.237 - 2TET C36 60 2.950 0.556 2.303 - 2TET C37 61 2.931 0.520 2.439 - 2TET C38 62 3.035 0.454 2.500 - 2TET C39 63 3.152 0.421 2.434 - 2TET C40 64 3.170 0.465 2.300 - 2TET C41 65 3.263 0.349 2.509 - 2TET N2 66 3.381 0.327 2.422 - 2TET C42 67 3.209 0.211 2.555 - 2TET C43 68 3.444 0.604 2.025 - 2TET C44 69 3.571 0.647 2.065 - 2TET H20 70 3.477 0.836 2.328 - 2TET H21 71 3.249 0.753 2.254 - 2TET H22 72 2.874 0.516 2.062 - 2TET H23 73 2.859 0.561 1.601 - 2TET H24 74 2.876 0.722 1.672 - 2TET H25 75 2.714 0.637 1.660 - 2TET H26 76 3.077 0.641 1.705 - 2TET H27 77 3.277 0.673 1.825 - 2TET H28 78 2.876 0.619 2.253 - 2TET H29 79 2.845 0.551 2.497 - 2TET H30 80 3.024 0.443 2.608 - 2TET H31 81 3.256 0.436 2.240 - 2TET H32 82 3.288 0.404 2.601 - 2TET H33 83 3.380 0.247 2.358 - 2TET H34 84 3.284 0.176 2.628 - 2TET H35 85 3.205 0.148 2.466 - 2TET H36 86 3.111 0.220 2.602 - 2TET H37 87 3.427 0.547 1.934 - 2TET H38 88 3.659 0.620 2.006 - 3TET C45 89 3.484 0.417 2.409 - 3TET O5 90 3.487 0.520 2.481 - 3TET C46 91 3.592 0.383 2.306 - 3TET C47 92 3.722 0.436 2.312 - 3TET C48 93 3.817 0.398 2.214 - 3TET C49 94 3.790 0.322 2.109 - 3TET C50 95 3.899 0.286 2.009 - 3TET C51 96 3.913 0.161 1.944 - 3TET C52 97 4.003 0.145 1.840 - 3TET C53 98 4.069 0.252 1.782 - 3TET O6 99 4.151 0.232 1.673 - 3TET C54 100 4.217 0.340 1.608 - 3TET C55 101 4.046 0.380 1.837 - 3TET C56 102 3.973 0.390 1.957 - 3TET C57 103 3.847 0.040 1.984 - 3TET C58 104 3.780 -0.039 1.896 - 3TET C59 105 3.708 -0.153 1.934 - 3TET C60 106 3.696 -0.184 2.066 - 3TET C61 107 3.759 -0.098 2.162 - 3TET C62 108 3.830 0.014 2.118 - 3TET C63 109 3.750 -0.140 2.313 - 3TET N3 110 3.766 -0.026 2.402 - 3TET C64 111 3.833 -0.261 2.355 - 3TET C65 112 3.661 0.267 2.098 - 3TET C66 113 3.563 0.300 2.195 - 3TET H39 114 3.753 0.496 2.397 - 3TET H40 115 3.916 0.444 2.228 - 3TET H41 116 4.026 0.053 1.788 - 3TET H42 117 4.143 0.411 1.572 - 3TET H43 118 4.269 0.305 1.518 - 3TET H44 119 4.289 0.390 1.673 - 3TET H45 120 4.090 0.470 1.795 - 3TET H46 121 3.960 0.488 2.000 - 3TET H47 122 3.785 -0.010 1.792 - 3TET H48 123 3.668 -0.215 1.854 - 3TET H49 124 3.645 -0.275 2.096 - 3TET H50 125 3.868 0.076 2.199 - 3TET H51 126 3.648 -0.175 2.337 - 3TET H52 127 3.855 -0.023 2.451 - 3TET H53 128 3.941 -0.243 2.360 - 3TET H54 129 3.807 -0.347 2.290 - 3TET H55 130 3.803 -0.298 2.452 - 3TET H56 131 3.633 0.190 2.028 - 3TET H57 132 3.462 0.258 2.190 - 4TET C67 133 3.661 0.049 2.452 - 4TET O7 134 3.544 0.018 2.421 - 4TET C68 135 3.683 0.152 2.559 - 4TET C69 136 3.592 0.172 2.657 - 4TET C70 137 3.614 0.267 2.759 - 4TET C71 138 3.734 0.342 2.756 - 4TET C72 139 3.747 0.445 2.860 - 4TET C73 140 3.853 0.455 2.950 - 4TET C74 141 3.860 0.565 3.036 - 4TET C75 142 3.764 0.659 3.043 - 4TET O8 143 3.775 0.764 3.134 - 4TET C76 144 3.654 0.833 3.174 - 4TET C77 145 3.653 0.652 2.953 - 4TET C78 146 3.651 0.547 2.860 - 4TET C79 147 3.956 0.353 2.949 - 4TET C80 148 4.096 0.390 2.965 - 4TET C81 149 4.196 0.290 2.973 - 4TET C82 150 4.168 0.156 2.960 - 4TET C83 151 4.035 0.111 2.945 - 4TET C84 152 3.933 0.212 2.949 - 4TET C85 153 3.998 -0.034 2.932 - 4TET N4 154 3.956 -0.055 2.795 - 4TET C86 155 3.890 -0.076 3.024 - 4TET C87 156 3.823 0.327 2.652 - 4TET C88 157 3.799 0.227 2.556 - 4TET H58 158 3.495 0.124 2.650 - 4TET H59 159 3.548 0.278 2.844 - 4TET H60 160 3.941 0.575 3.107 - 4TET H61 161 3.676 0.903 3.255 - 4TET H62 162 3.579 0.761 3.208 - 4TET H63 163 3.607 0.887 3.091 - 4TET H64 164 3.574 0.726 2.953 - 4TET H65 165 3.572 0.546 2.787 - 4TET H66 166 4.128 0.494 2.970 - 4TET H67 167 4.296 0.331 2.983 - 4TET H68 168 4.246 0.080 2.971 - 4TET H69 169 3.831 0.179 2.940 - 4TET H70 170 4.082 -0.101 2.952 - 4TET H71 171 3.866 -0.014 2.772 - 4TET H72 172 3.799 -0.016 3.012 - 4TET H73 173 3.927 -0.058 3.126 - 4TET H74 174 3.864 -0.182 3.012 - 4TET H75 175 3.919 0.378 2.649 - 4TET H76 176 3.870 0.218 2.474 - 5CAP C89 177 3.067 1.294 2.612 - 5CAP O9 178 3.209 1.276 2.626 - 5CAP H77 179 3.016 1.280 2.708 - 5CAP H78 180 3.021 1.221 2.544 - 5CAP H79 181 3.056 1.394 2.568 - 6CAP C90 182 4.423 -0.079 2.657 - 6CAP C91 183 4.276 -0.073 2.607 - 6CAP C92 184 4.253 -0.211 2.543 - 6CAP C93 185 4.266 0.038 2.499 - 6CAP O10 186 4.191 -0.050 2.720 - 6CAP C94 187 4.050 -0.054 2.696 - 6CAP O11 188 3.997 -0.049 2.589 - 6CAP H80 189 4.431 -0.142 2.745 - 6CAP H81 190 4.455 0.021 2.691 - 6CAP H82 191 4.491 -0.114 2.579 - 6CAP H83 192 4.148 -0.231 2.520 - 6CAP H84 193 4.284 -0.291 2.612 - 6CAP H85 194 4.315 -0.215 2.452 - 6CAP H86 195 4.172 0.039 2.442 - 6CAP H87 196 4.282 0.138 2.538 - 6CAP H88 197 4.339 0.013 2.421 - 4.32255 4.32255 4.32255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 87800.0 - 197 - 1TET C1 1 3.145 1.288 2.812 - 1TET O1 2 3.083 1.354 2.892 - 1TET C2 3 3.287 1.319 2.795 - 1TET C3 4 3.348 1.280 2.680 - 1TET C4 5 3.486 1.307 2.658 - 1TET C5 6 3.558 1.368 2.759 - 1TET C6 7 3.701 1.391 2.741 - 1TET C7 8 3.797 1.282 2.719 - 1TET C8 9 3.933 1.316 2.710 - 1TET C9 10 3.981 1.447 2.721 - 1TET O2 11 4.114 1.479 2.711 - 1TET C10 12 4.189 1.413 2.608 - 1TET C11 13 3.893 1.552 2.735 - 1TET C12 14 3.755 1.527 2.753 - 1TET C13 15 3.761 1.141 2.705 - 1TET C14 16 3.672 1.083 2.795 - 1TET C15 17 3.629 0.949 2.778 - 1TET C16 18 3.677 0.869 2.671 - 1TET C17 19 3.779 0.926 2.586 - 1TET C18 20 3.820 1.061 2.601 - 1TET C19 21 3.842 0.852 2.472 - 1TET N1 22 3.739 0.809 2.382 - 1TET C20 23 3.933 0.732 2.520 - 1TET C21 24 3.497 1.409 2.874 - 1TET C22 25 3.364 1.388 2.893 - 1TET H1 26 3.292 1.221 2.608 - 1TET H2 27 3.533 1.269 2.567 - 1TET H3 28 4.012 1.242 2.698 - 1TET H4 29 4.208 1.311 2.639 - 1TET H5 30 4.287 1.461 2.601 - 1TET H6 31 4.148 1.419 2.506 - 1TET H7 32 3.936 1.651 2.723 - 1TET H8 33 3.686 1.609 2.768 - 1TET H9 34 3.637 1.148 2.875 - 1TET H10 35 3.551 0.904 2.840 - 1TET H11 36 3.642 0.767 2.660 - 1TET H12 37 3.901 1.102 2.541 - 1TET H13 38 3.911 0.917 2.417 - 1TET H14 39 3.651 0.777 2.419 - 1TET H15 40 3.864 0.671 2.579 - 1TET H16 41 4.017 0.765 2.581 - 1TET H17 42 3.968 0.667 2.438 - 1TET H18 43 3.552 1.454 2.956 - 1TET H19 44 3.328 1.411 2.993 - 2TET C23 45 3.752 0.786 2.250 - 2TET O3 46 3.856 0.806 2.191 - 2TET C24 47 3.628 0.745 2.181 - 2TET C25 48 3.502 0.791 2.208 - 2TET C26 49 3.387 0.748 2.139 - 2TET C27 50 3.393 0.642 2.051 - 2TET C28 51 3.271 0.597 1.973 - 2TET C29 52 3.147 0.572 2.032 - 2TET C30 53 3.031 0.539 1.959 - 2TET C31 54 3.037 0.540 1.823 - 2TET O4 55 2.917 0.518 1.758 - 2TET C32 56 2.921 0.518 1.613 - 2TET C33 57 3.164 0.569 1.759 - 2TET C34 58 3.276 0.593 1.837 - 2TET C35 59 3.128 0.572 2.181 - 2TET C36 60 3.020 0.633 2.240 - 2TET C37 61 3.003 0.633 2.373 - 2TET C38 62 3.099 0.580 2.459 - 2TET C39 63 3.213 0.519 2.406 - 2TET C40 64 3.227 0.518 2.270 - 2TET C41 65 3.314 0.459 2.505 - 2TET N2 66 3.437 0.415 2.452 - 2TET C42 67 3.255 0.339 2.577 - 2TET C43 68 3.519 0.589 2.018 - 2TET C44 69 3.637 0.640 2.085 - 2TET H20 70 3.492 0.871 2.280 - 2TET H21 71 3.293 0.798 2.158 - 2TET H22 72 2.938 0.506 2.005 - 2TET H23 73 2.992 0.444 1.575 - 2TET H24 74 2.939 0.617 1.572 - 2TET H25 75 2.821 0.487 1.580 - 2TET H26 76 3.172 0.570 1.651 - 2TET H27 77 3.368 0.617 1.785 - 2TET H28 78 2.948 0.689 2.181 - 2TET H29 79 2.912 0.680 2.410 - 2TET H30 80 3.073 0.583 2.564 - 2TET H31 81 3.320 0.475 2.234 - 2TET H32 82 3.332 0.531 2.584 - 2TET H33 83 3.456 0.318 2.433 - 2TET H34 84 3.158 0.361 2.625 - 2TET H35 85 3.322 0.303 2.657 - 2TET H36 86 3.243 0.261 2.502 - 2TET H37 87 3.533 0.511 1.944 - 2TET H38 88 3.735 0.601 2.057 - 3TET C45 89 3.550 0.493 2.421 - 3TET O5 90 3.558 0.609 2.462 - 3TET C46 91 3.647 0.437 2.332 - 3TET C47 92 3.785 0.450 2.341 - 3TET C48 93 3.870 0.388 2.242 - 3TET C49 94 3.816 0.315 2.135 - 3TET C50 95 3.901 0.259 2.032 - 3TET C51 96 3.879 0.133 1.970 - 3TET C52 97 3.958 0.096 1.860 - 3TET C53 98 4.053 0.184 1.800 - 3TET O6 99 4.132 0.161 1.686 - 3TET C54 100 4.111 0.037 1.622 - 3TET C55 101 4.080 0.298 1.869 - 3TET C56 102 4.004 0.338 1.982 - 3TET C57 103 3.777 0.034 2.017 - 3TET C58 104 3.673 -0.005 1.927 - 3TET C59 105 3.579 -0.100 1.972 - 3TET C60 106 3.583 -0.142 2.103 - 3TET C61 107 3.682 -0.098 2.192 - 3TET C62 108 3.785 -0.018 2.144 - 3TET C63 109 3.668 -0.131 2.338 - 3TET N3 110 3.732 -0.023 2.423 - 3TET C64 111 3.733 -0.263 2.367 - 3TET C65 112 3.679 0.299 2.132 - 3TET C66 113 3.597 0.356 2.230 - 3TET H39 114 3.828 0.522 2.411 - 3TET H40 115 3.976 0.409 2.245 - 3TET H41 116 3.929 0.004 1.811 - 3TET H42 117 4.003 0.019 1.619 - 3TET H43 118 4.153 -0.048 1.676 - 3TET H44 119 4.152 0.045 1.520 - 3TET H45 120 4.157 0.367 1.835 - 3TET H46 121 4.023 0.435 2.028 - 3TET H47 122 3.670 0.034 1.826 - 3TET H48 123 3.500 -0.127 1.903 - 3TET H49 124 3.505 -0.208 2.139 - 3TET H50 125 3.866 0.019 2.206 - 3TET H51 126 3.561 -0.139 2.360 - 3TET H52 127 3.801 -0.054 2.492 - 3TET H53 128 3.837 -0.271 2.333 - 3TET H54 129 3.668 -0.339 2.322 - 3TET H55 130 3.745 -0.278 2.475 - 3TET H56 131 3.626 0.243 2.055 - 3TET H57 132 3.490 0.344 2.224 - 4TET C67 133 3.667 0.091 2.461 - 4TET O7 134 3.565 0.122 2.402 - 4TET C68 135 3.732 0.180 2.561 - 4TET C69 136 3.661 0.242 2.663 - 4TET C70 137 3.717 0.339 2.742 - 4TET C71 138 3.845 0.388 2.723 - 4TET C72 139 3.899 0.496 2.812 - 4TET C73 140 4.038 0.497 2.844 - 4TET C74 141 4.095 0.619 2.881 - 4TET C75 142 4.017 0.732 2.906 - 4TET O8 143 4.082 0.840 2.957 - 4TET C76 144 4.013 0.968 2.930 - 4TET C77 145 3.877 0.721 2.904 - 4TET C78 146 3.817 0.604 2.854 - 4TET C79 147 4.128 0.379 2.834 - 4TET C80 148 4.254 0.377 2.781 - 4TET C81 149 4.330 0.264 2.769 - 4TET C82 150 4.275 0.143 2.819 - 4TET C83 151 4.149 0.145 2.885 - 4TET C84 152 4.075 0.260 2.886 - 4TET C85 153 4.093 0.009 2.932 - 4TET N4 154 3.981 -0.027 2.849 - 4TET C86 155 4.037 0.020 3.075 - 4TET C87 156 3.917 0.326 2.625 - 4TET C88 157 3.870 0.218 2.553 - 4TET H58 158 3.555 0.223 2.674 - 4TET H59 159 3.649 0.387 2.811 - 4TET H60 160 4.202 0.622 2.896 - 4TET H61 161 4.079 1.054 2.936 - 4TET H62 162 3.924 0.982 2.992 - 4TET H63 163 3.966 0.967 2.832 - 4TET H64 164 3.812 0.800 2.941 - 4TET H65 165 3.710 0.597 2.844 - 4TET H66 166 4.296 0.472 2.750 - 4TET H67 167 4.422 0.266 2.713 - 4TET H68 168 4.326 0.047 2.808 - 4TET H69 169 3.975 0.255 2.928 - 4TET H70 170 4.170 -0.070 2.928 - 4TET H71 171 3.901 0.036 2.846 - 4TET H72 172 3.955 0.092 3.085 - 4TET H73 173 4.113 0.053 3.147 - 4TET H74 174 4.001 -0.077 3.106 - 4TET H75 175 4.019 0.361 2.607 - 4TET H76 176 3.935 0.170 2.480 - 5CAP C89 177 2.947 1.162 2.759 - 5CAP O9 178 3.083 1.196 2.727 - 5CAP H77 179 2.918 1.092 2.680 - 5CAP H78 180 2.876 1.245 2.756 - 5CAP H79 181 2.936 1.127 2.861 - 6CAP C90 182 4.311 -0.227 2.599 - 6CAP C91 183 4.160 -0.197 2.574 - 6CAP C92 184 4.095 -0.331 2.539 - 6CAP C93 185 4.137 -0.098 2.462 - 6CAP O10 186 4.124 -0.149 2.705 - 6CAP C94 187 3.996 -0.091 2.731 - 6CAP O11 188 3.897 -0.099 2.661 - 6CAP H80 189 4.334 -0.265 2.700 - 6CAP H81 190 4.371 -0.137 2.586 - 6CAP H82 191 4.346 -0.303 2.530 - 6CAP H83 192 4.120 -0.397 2.622 - 6CAP H84 193 4.138 -0.374 2.447 - 6CAP H85 194 3.986 -0.325 2.544 - 6CAP H86 195 4.184 -0.131 2.369 - 6CAP H87 196 4.031 -0.075 2.446 - 6CAP H88 197 4.189 -0.007 2.493 - 4.32372 4.32372 4.32372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88200.0 - 197 - 1TET C1 1 3.371 1.396 2.986 - 1TET O1 2 3.370 1.483 3.071 - 1TET C2 3 3.480 1.405 2.885 - 1TET C3 4 3.478 1.318 2.774 - 1TET C4 5 3.584 1.319 2.679 - 1TET C5 6 3.689 1.412 2.693 - 1TET C6 7 3.807 1.415 2.605 - 1TET C7 8 3.878 1.304 2.549 - 1TET C8 9 3.971 1.324 2.451 - 1TET C9 10 4.014 1.448 2.400 - 1TET O2 11 4.116 1.447 2.311 - 1TET C10 12 4.193 1.570 2.301 - 1TET C11 13 3.949 1.559 2.459 - 1TET C12 14 3.846 1.543 2.555 - 1TET C13 15 3.855 1.160 2.589 - 1TET C14 16 3.837 1.127 2.727 - 1TET C15 17 3.815 0.993 2.760 - 1TET C16 18 3.823 0.892 2.672 - 1TET C17 19 3.840 0.924 2.533 - 1TET C18 20 3.856 1.060 2.491 - 1TET C19 21 3.854 0.813 2.430 - 1TET N1 22 3.724 0.797 2.361 - 1TET C20 23 3.905 0.678 2.478 - 1TET C21 24 3.683 1.503 2.802 - 1TET C22 25 3.579 1.499 2.893 - 1TET H1 26 3.397 1.249 2.757 - 1TET H2 27 3.587 1.240 2.604 - 1TET H3 28 4.032 1.240 2.416 - 1TET H4 29 4.278 1.544 2.236 - 1TET H5 30 4.223 1.597 2.402 - 1TET H6 31 4.140 1.654 2.255 - 1TET H7 32 3.967 1.661 2.425 - 1TET H8 33 3.797 1.629 2.596 - 1TET H9 34 3.847 1.203 2.803 - 1TET H10 35 3.802 0.971 2.867 - 1TET H11 36 3.826 0.791 2.709 - 1TET H12 37 3.870 1.089 2.389 - 1TET H13 38 3.930 0.848 2.360 - 1TET H14 39 3.643 0.812 2.420 - 1TET H15 40 3.854 0.629 2.562 - 1TET H16 41 4.003 0.704 2.519 - 1TET H17 42 3.921 0.609 2.394 - 1TET H18 43 3.767 1.569 2.823 - 1TET H19 44 3.577 1.572 2.974 - 2TET C23 45 3.705 0.738 2.236 - 2TET O3 46 3.803 0.720 2.161 - 2TET C24 47 3.574 0.703 2.182 - 2TET C25 48 3.463 0.772 2.231 - 2TET C26 49 3.336 0.744 2.173 - 2TET C27 50 3.327 0.650 2.067 - 2TET C28 51 3.194 0.620 2.009 - 2TET C29 52 3.073 0.594 2.082 - 2TET C30 53 2.949 0.563 2.015 - 2TET C31 54 2.940 0.568 1.875 - 2TET O4 55 2.815 0.530 1.822 - 2TET C32 56 2.797 0.555 1.680 - 2TET C33 57 3.059 0.598 1.799 - 2TET C34 58 3.180 0.619 1.866 - 2TET C35 59 3.065 0.581 2.226 - 2TET C36 60 2.988 0.667 2.306 - 2TET C37 61 2.982 0.648 2.438 - 2TET C38 62 3.062 0.551 2.505 - 2TET C39 63 3.144 0.466 2.437 - 2TET C40 64 3.145 0.482 2.291 - 2TET C41 65 3.226 0.362 2.507 - 2TET N2 66 3.338 0.326 2.426 - 2TET C42 67 3.142 0.235 2.525 - 2TET C43 68 3.439 0.587 2.017 - 2TET C44 69 3.564 0.615 2.069 - 2TET H20 70 3.462 0.844 2.311 - 2TET H21 71 3.247 0.798 2.202 - 2TET H22 72 2.862 0.545 2.077 - 2TET H23 73 2.691 0.568 1.663 - 2TET H24 74 2.827 0.467 1.621 - 2TET H25 75 2.848 0.643 1.639 - 2TET H26 76 3.072 0.608 1.692 - 2TET H27 77 3.263 0.648 1.802 - 2TET H28 78 2.937 0.754 2.266 - 2TET H29 79 2.920 0.720 2.492 - 2TET H30 80 3.051 0.532 2.612 - 2TET H31 81 3.204 0.410 2.235 - 2TET H32 82 3.264 0.400 2.602 - 2TET H33 83 3.333 0.255 2.353 - 2TET H34 84 3.078 0.248 2.612 - 2TET H35 85 3.201 0.143 2.537 - 2TET H36 86 3.075 0.219 2.440 - 2TET H37 87 3.432 0.515 1.937 - 2TET H38 88 3.653 0.565 2.033 - 3TET C45 89 3.456 0.394 2.430 - 3TET O5 90 3.468 0.482 2.514 - 3TET C46 91 3.561 0.364 2.329 - 3TET C47 92 3.691 0.423 2.342 - 3TET C48 93 3.790 0.397 2.246 - 3TET C49 94 3.764 0.318 2.133 - 3TET C50 95 3.868 0.294 2.028 - 3TET C51 96 3.888 0.177 1.958 - 3TET C52 97 3.993 0.166 1.862 - 3TET C53 98 4.071 0.279 1.836 - 3TET O6 99 4.173 0.284 1.746 - 3TET C54 100 4.300 0.233 1.800 - 3TET C55 101 4.052 0.394 1.908 - 3TET C56 102 3.948 0.402 2.000 - 3TET C57 103 3.817 0.053 1.996 - 3TET C58 104 3.739 -0.013 1.893 - 3TET C59 105 3.683 -0.136 1.923 - 3TET C60 106 3.698 -0.188 2.048 - 3TET C61 107 3.762 -0.125 2.159 - 3TET C62 108 3.825 -0.008 2.130 - 3TET C63 109 3.764 -0.194 2.293 - 3TET N3 110 3.773 -0.098 2.409 - 3TET C64 111 3.892 -0.279 2.305 - 3TET C65 112 3.640 0.260 2.125 - 3TET C66 113 3.542 0.285 2.222 - 3TET H39 114 3.710 0.490 2.424 - 3TET H40 115 3.885 0.444 2.270 - 3TET H41 116 4.022 0.074 1.812 - 3TET H42 117 4.384 0.267 1.740 - 3TET H43 118 4.291 0.125 1.810 - 3TET H44 119 4.321 0.268 1.902 - 3TET H45 120 4.113 0.481 1.890 - 3TET H46 121 3.936 0.498 2.048 - 3TET H47 122 3.724 0.022 1.792 - 3TET H48 123 3.628 -0.196 1.852 - 3TET H49 124 3.650 -0.284 2.063 - 3TET H50 125 3.884 0.041 2.206 - 3TET H51 126 3.679 -0.263 2.301 - 3TET H52 127 3.866 -0.069 2.438 - 3TET H53 128 3.974 -0.208 2.294 - 3TET H54 129 3.885 -0.357 2.229 - 3TET H55 130 3.904 -0.326 2.403 - 3TET H56 131 3.624 0.189 2.044 - 3TET H57 132 3.453 0.222 2.216 - 4TET C67 133 3.667 -0.036 2.465 - 4TET O7 134 3.551 -0.076 2.447 - 4TET C68 135 3.691 0.081 2.551 - 4TET C69 136 3.588 0.135 2.627 - 4TET C70 137 3.606 0.243 2.715 - 4TET C71 138 3.727 0.314 2.717 - 4TET C72 139 3.749 0.435 2.796 - 4TET C73 140 3.874 0.463 2.863 - 4TET C74 141 3.875 0.574 2.946 - 4TET C75 142 3.769 0.664 2.952 - 4TET O8 143 3.764 0.770 3.043 - 4TET C76 144 3.796 0.728 3.172 - 4TET C77 145 3.653 0.646 2.875 - 4TET C78 146 3.640 0.526 2.806 - 4TET C79 147 3.988 0.366 2.872 - 4TET C80 148 4.117 0.413 2.851 - 4TET C81 149 4.216 0.318 2.840 - 4TET C82 150 4.198 0.184 2.870 - 4TET C83 151 4.074 0.141 2.904 - 4TET C84 152 3.969 0.230 2.899 - 4TET C85 153 4.056 -0.005 2.932 - 4TET N4 154 3.999 -0.052 2.806 - 4TET C86 155 3.966 -0.046 3.046 - 4TET C87 156 3.825 0.269 2.629 - 4TET C88 157 3.813 0.151 2.551 - 4TET H58 158 3.488 0.093 2.618 - 4TET H59 159 3.525 0.275 2.779 - 4TET H60 160 3.957 0.593 3.016 - 4TET H61 161 3.904 0.719 3.191 - 4TET H62 162 3.747 0.636 3.206 - 4TET H63 163 3.756 0.801 3.242 - 4TET H64 164 3.569 0.714 2.881 - 4TET H65 165 3.544 0.509 2.760 - 4TET H66 166 4.141 0.516 2.829 - 4TET H67 167 4.314 0.351 2.806 - 4TET H68 168 4.283 0.117 2.858 - 4TET H69 169 3.866 0.194 2.903 - 4TET H70 170 4.157 -0.045 2.947 - 4TET H71 171 3.903 -0.021 2.792 - 4TET H72 172 3.862 -0.020 3.021 - 4TET H73 173 4.006 0.002 3.136 - 4TET H74 174 3.970 -0.154 3.064 - 4TET H75 175 3.916 0.328 2.626 - 4TET H76 176 3.898 0.121 2.491 - 5CAP C89 177 3.184 1.282 3.074 - 5CAP O9 178 3.284 1.297 2.969 - 5CAP H77 179 3.230 1.254 3.170 - 5CAP H78 180 3.107 1.210 3.047 - 5CAP H79 181 3.136 1.381 3.080 - 6CAP C90 182 4.417 -0.165 2.619 - 6CAP C91 183 4.274 -0.143 2.571 - 6CAP C92 184 4.218 -0.267 2.511 - 6CAP C93 185 4.275 -0.025 2.473 - 6CAP O10 186 4.201 -0.109 2.692 - 6CAP C94 187 4.064 -0.088 2.691 - 6CAP O11 188 3.988 -0.099 2.594 - 6CAP H80 189 4.421 -0.251 2.686 - 6CAP H81 190 4.442 -0.075 2.675 - 6CAP H82 191 4.485 -0.176 2.534 - 6CAP H83 192 4.144 -0.239 2.436 - 6CAP H84 193 4.167 -0.325 2.589 - 6CAP H85 194 4.298 -0.321 2.458 - 6CAP H86 195 4.343 -0.044 2.390 - 6CAP H87 196 4.173 -0.007 2.438 - 6CAP H88 197 4.312 0.065 2.524 - 4.32345 4.32345 4.32345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 89000.0 - 197 - 1TET C1 1 3.771 0.947 3.019 - 1TET O1 2 3.813 0.873 3.104 - 1TET C2 3 3.863 1.003 2.925 - 1TET C3 4 4.002 0.962 2.917 - 1TET C4 5 4.090 1.013 2.820 - 1TET C5 6 4.046 1.111 2.729 - 1TET C6 7 4.126 1.172 2.621 - 1TET C7 8 4.091 1.195 2.486 - 1TET C8 9 4.176 1.272 2.408 - 1TET C9 10 4.302 1.312 2.448 - 1TET O2 11 4.380 1.382 2.356 - 1TET C10 12 4.520 1.393 2.392 - 1TET C11 13 4.334 1.297 2.582 - 1TET C12 14 4.242 1.227 2.668 - 1TET C13 15 3.970 1.145 2.422 - 1TET C14 16 3.889 1.237 2.362 - 1TET C15 17 3.762 1.207 2.314 - 1TET C16 18 3.720 1.070 2.323 - 1TET C17 19 3.793 0.977 2.402 - 1TET C18 20 3.919 1.013 2.449 - 1TET C19 21 3.740 0.838 2.435 - 1TET N1 22 3.622 0.798 2.365 - 1TET C20 23 3.704 0.835 2.585 - 1TET C21 24 3.910 1.159 2.740 - 1TET C22 25 3.823 1.108 2.835 - 1TET H1 26 4.043 0.892 2.989 - 1TET H2 27 4.192 0.974 2.811 - 1TET H3 28 4.151 1.297 2.305 - 1TET H4 29 4.584 1.430 2.312 - 1TET H5 30 4.559 1.296 2.424 - 1TET H6 31 4.535 1.463 2.475 - 1TET H7 32 4.427 1.334 2.625 - 1TET H8 33 4.267 1.230 2.773 - 1TET H9 34 3.924 1.339 2.351 - 1TET H10 35 3.710 1.286 2.262 - 1TET H11 36 3.627 1.031 2.281 - 1TET H12 37 3.976 0.955 2.521 - 1TET H13 38 3.821 0.766 2.421 - 1TET H14 39 3.536 0.789 2.419 - 1TET H15 40 3.788 0.818 2.653 - 1TET H16 41 3.631 0.757 2.609 - 1TET H17 42 3.672 0.937 2.606 - 1TET H18 43 3.875 1.238 2.675 - 1TET H19 44 3.724 1.153 2.842 - 2TET C23 45 3.624 0.737 2.240 - 2TET O3 46 3.722 0.737 2.171 - 2TET C24 47 3.488 0.694 2.182 - 2TET C25 48 3.485 0.620 2.063 - 2TET C26 49 3.359 0.581 2.013 - 2TET C27 50 3.236 0.609 2.078 - 2TET C28 51 3.108 0.566 2.016 - 2TET C29 52 2.999 0.505 2.086 - 2TET C30 53 2.879 0.464 2.021 - 2TET C31 54 2.860 0.490 1.888 - 2TET O4 55 2.746 0.467 1.821 - 2TET C32 56 2.702 0.329 1.821 - 2TET C33 57 2.964 0.545 1.814 - 2TET C34 58 3.083 0.593 1.879 - 2TET C35 59 3.005 0.473 2.234 - 2TET C36 60 2.911 0.542 2.315 - 2TET C37 61 2.920 0.531 2.456 - 2TET C38 62 3.031 0.462 2.508 - 2TET C39 63 3.119 0.392 2.427 - 2TET C40 64 3.108 0.395 2.288 - 2TET C41 65 3.239 0.324 2.493 - 2TET N2 66 3.352 0.324 2.410 - 2TET C42 67 3.206 0.178 2.524 - 2TET C43 68 3.246 0.691 2.187 - 2TET C44 69 3.368 0.728 2.242 - 2TET H20 70 3.582 0.597 2.019 - 2TET H21 71 3.353 0.514 1.929 - 2TET H22 72 2.801 0.412 2.077 - 2TET H23 73 2.775 0.264 1.774 - 2TET H24 74 2.601 0.305 1.788 - 2TET H25 75 2.701 0.294 1.925 - 2TET H26 76 2.953 0.559 1.707 - 2TET H27 77 3.159 0.644 1.821 - 2TET H28 78 2.836 0.604 2.266 - 2TET H29 79 2.849 0.574 2.525 - 2TET H30 80 3.032 0.462 2.617 - 2TET H31 81 3.172 0.336 2.223 - 2TET H32 82 3.255 0.371 2.591 - 2TET H33 83 3.364 0.246 2.345 - 2TET H34 84 3.206 0.113 2.436 - 2TET H35 85 3.112 0.166 2.578 - 2TET H36 86 3.291 0.138 2.582 - 2TET H37 87 3.157 0.725 2.237 - 2TET H38 88 3.364 0.790 2.332 - 3TET C45 89 3.447 0.421 2.416 - 3TET O5 90 3.444 0.519 2.482 - 3TET C46 91 3.567 0.388 2.334 - 3TET C47 92 3.686 0.455 2.362 - 3TET C48 93 3.803 0.439 2.287 - 3TET C49 94 3.807 0.351 2.176 - 3TET C50 95 3.922 0.350 2.078 - 3TET C51 96 3.975 0.237 2.016 - 3TET C52 97 4.082 0.249 1.932 - 3TET C53 98 4.142 0.377 1.899 - 3TET O6 99 4.243 0.399 1.811 - 3TET C54 100 4.271 0.288 1.724 - 3TET C55 101 4.084 0.487 1.960 - 3TET C56 102 3.973 0.475 2.042 - 3TET C57 103 3.922 0.101 2.043 - 3TET C58 104 3.879 0.026 1.937 - 3TET C59 105 3.837 -0.105 1.960 - 3TET C60 106 3.827 -0.166 2.088 - 3TET C61 107 3.872 -0.088 2.195 - 3TET C62 108 3.920 0.048 2.172 - 3TET C63 109 3.862 -0.142 2.334 - 3TET N3 110 3.789 -0.046 2.416 - 3TET C64 111 4.004 -0.174 2.390 - 3TET C65 112 3.694 0.269 2.159 - 3TET C66 113 3.578 0.290 2.234 - 3TET H39 114 3.690 0.524 2.446 - 3TET H40 115 3.878 0.508 2.321 - 3TET H41 116 4.124 0.160 1.886 - 3TET H42 117 4.333 0.315 1.638 - 3TET H43 118 4.173 0.260 1.683 - 3TET H44 119 4.324 0.207 1.772 - 3TET H45 120 4.121 0.588 1.938 - 3TET H46 121 3.918 0.557 2.087 - 3TET H47 122 3.875 0.060 1.834 - 3TET H48 123 3.804 -0.166 1.877 - 3TET H49 124 3.790 -0.267 2.097 - 3TET H50 125 3.952 0.108 2.255 - 3TET H51 126 3.812 -0.239 2.327 - 3TET H52 127 3.842 0.037 2.442 - 3TET H53 128 4.033 -0.266 2.339 - 3TET H54 129 3.986 -0.200 2.495 - 3TET H55 130 4.071 -0.086 2.386 - 3TET H56 131 3.686 0.194 2.081 - 3TET H57 132 3.493 0.227 2.206 - 4TET C67 133 3.677 -0.071 2.490 - 4TET O7 134 3.628 -0.183 2.489 - 4TET C68 135 3.630 0.036 2.578 - 4TET C69 136 3.544 -0.001 2.683 - 4TET C70 137 3.496 0.097 2.771 - 4TET C71 138 3.539 0.232 2.766 - 4TET C72 139 3.494 0.330 2.872 - 4TET C73 140 3.581 0.433 2.926 - 4TET C74 141 3.524 0.512 3.033 - 4TET C75 142 3.392 0.497 3.077 - 4TET O8 143 3.359 0.566 3.195 - 4TET C76 144 3.223 0.611 3.205 - 4TET C77 145 3.311 0.397 3.014 - 4TET C78 146 3.360 0.317 2.915 - 4TET C79 147 3.723 0.457 2.886 - 4TET C80 148 3.756 0.592 2.859 - 4TET C81 149 3.894 0.626 2.826 - 4TET C82 150 3.985 0.519 2.809 - 4TET C83 151 3.953 0.387 2.839 - 4TET C84 152 3.814 0.354 2.875 - 4TET C85 153 4.053 0.276 2.830 - 4TET N4 154 4.018 0.187 2.723 - 4TET C86 155 4.055 0.205 2.958 - 4TET C87 156 3.620 0.264 2.659 - 4TET C88 157 3.664 0.166 2.561 - 4TET H58 158 3.514 -0.104 2.699 - 4TET H59 159 3.436 0.066 2.857 - 4TET H60 160 3.583 0.597 3.067 - 4TET H61 161 3.197 0.694 3.139 - 4TET H62 162 3.204 0.643 3.307 - 4TET H63 163 3.154 0.528 3.186 - 4TET H64 164 3.207 0.378 3.040 - 4TET H65 165 3.294 0.236 2.882 - 4TET H66 166 3.675 0.663 2.863 - 4TET H67 167 3.933 0.724 2.803 - 4TET H68 168 4.090 0.534 2.788 - 4TET H69 169 3.790 0.249 2.890 - 4TET H70 170 4.153 0.316 2.814 - 4TET H71 171 3.923 0.152 2.728 - 4TET H72 172 3.960 0.157 2.986 - 4TET H73 173 4.074 0.278 3.036 - 4TET H74 174 4.132 0.128 2.950 - 4TET H75 175 3.644 0.369 2.644 - 4TET H76 176 3.733 0.199 2.485 - 5CAP C89 177 3.547 0.941 3.107 - 5CAP O9 178 3.646 0.991 3.016 - 5CAP H77 179 3.450 0.927 3.058 - 5CAP H78 180 3.533 1.019 3.182 - 5CAP H79 181 3.573 0.847 3.157 - 6CAP C90 182 4.263 0.149 2.366 - 6CAP C91 183 4.239 0.275 2.448 - 6CAP C92 184 4.148 0.363 2.371 - 6CAP C93 185 4.368 0.348 2.474 - 6CAP O10 186 4.196 0.244 2.578 - 6CAP C94 187 4.074 0.198 2.603 - 6CAP O11 188 3.992 0.156 2.524 - 6CAP H80 189 4.320 0.172 2.276 - 6CAP H81 190 4.171 0.104 2.328 - 6CAP H82 191 4.314 0.068 2.421 - 6CAP H83 192 4.198 0.394 2.278 - 6CAP H84 193 4.125 0.453 2.428 - 6CAP H85 194 4.052 0.315 2.350 - 6CAP H86 195 4.445 0.292 2.528 - 6CAP H87 196 4.419 0.369 2.378 - 6CAP H88 197 4.362 0.446 2.521 - 4.32446 4.32446 4.32446 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 89400.0 - 197 - 1TET C1 1 3.335 1.179 2.297 - 1TET O1 2 3.243 1.120 2.351 - 1TET C2 3 3.450 1.228 2.376 - 1TET C3 4 3.556 1.300 2.315 - 1TET C4 5 3.669 1.339 2.388 - 1TET C5 6 3.685 1.313 2.526 - 1TET C6 7 3.797 1.363 2.603 - 1TET C7 8 3.871 1.272 2.687 - 1TET C8 9 3.971 1.323 2.769 - 1TET C9 10 4.002 1.458 2.768 - 1TET O2 11 4.093 1.519 2.850 - 1TET C10 12 4.184 1.435 2.923 - 1TET C11 13 3.943 1.543 2.673 - 1TET C12 14 3.840 1.490 2.589 - 1TET C13 15 3.850 1.130 2.711 - 1TET C14 16 3.799 1.089 2.833 - 1TET C15 17 3.767 0.958 2.857 - 1TET C16 18 3.791 0.866 2.755 - 1TET C17 19 3.845 0.903 2.632 - 1TET C18 20 3.872 1.037 2.609 - 1TET C19 21 3.869 0.799 2.523 - 1TET N1 22 3.740 0.789 2.457 - 1TET C20 23 3.909 0.657 2.572 - 1TET C21 24 3.574 1.242 2.589 - 1TET C22 25 3.459 1.207 2.518 - 1TET H1 26 3.550 1.331 2.211 - 1TET H2 27 3.744 1.389 2.327 - 1TET H3 28 4.026 1.253 2.830 - 1TET H4 29 4.249 1.498 2.985 - 1TET H5 30 4.246 1.381 2.852 - 1TET H6 31 4.139 1.361 2.990 - 1TET H7 32 3.962 1.650 2.672 - 1TET H8 33 3.793 1.560 2.522 - 1TET H9 34 3.763 1.163 2.904 - 1TET H10 35 3.730 0.920 2.952 - 1TET H11 36 3.758 0.763 2.766 - 1TET H12 37 3.904 1.066 2.510 - 1TET H13 38 3.947 0.835 2.455 - 1TET H14 39 3.654 0.793 2.510 - 1TET H15 40 3.827 0.610 2.625 - 1TET H16 41 3.997 0.665 2.636 - 1TET H17 42 3.935 0.595 2.485 - 1TET H18 43 3.577 1.219 2.695 - 1TET H19 44 3.382 1.144 2.561 - 2TET C23 45 3.723 0.771 2.319 - 2TET O3 46 3.828 0.756 2.251 - 2TET C24 47 3.594 0.757 2.253 - 2TET C25 48 3.480 0.800 2.315 - 2TET C26 49 3.354 0.784 2.256 - 2TET C27 50 3.346 0.728 2.130 - 2TET C28 51 3.217 0.722 2.057 - 2TET C29 52 3.087 0.678 2.108 - 2TET C30 53 2.975 0.679 2.023 - 2TET C31 54 2.983 0.708 1.883 - 2TET O4 55 2.866 0.698 1.817 - 2TET C32 56 2.859 0.734 1.676 - 2TET C33 57 3.106 0.743 1.835 - 2TET C34 58 3.218 0.749 1.919 - 2TET C35 59 3.073 0.627 2.247 - 2TET C36 60 2.987 0.693 2.335 - 2TET C37 61 2.974 0.646 2.463 - 2TET C38 62 3.044 0.537 2.510 - 2TET C39 63 3.145 0.481 2.427 - 2TET C40 64 3.160 0.533 2.296 - 2TET C41 65 3.235 0.373 2.481 - 2TET N2 66 3.353 0.349 2.391 - 2TET C42 67 3.162 0.240 2.498 - 2TET C43 68 3.462 0.683 2.068 - 2TET C44 69 3.585 0.699 2.126 - 2TET H20 70 3.499 0.857 2.404 - 2TET H21 71 3.272 0.831 2.310 - 2TET H22 72 2.880 0.647 2.062 - 2TET H23 73 2.941 0.694 1.616 - 2TET H24 74 2.866 0.843 1.675 - 2TET H25 75 2.761 0.702 1.640 - 2TET H26 76 3.112 0.761 1.728 - 2TET H27 77 3.310 0.784 1.874 - 2TET H28 78 2.922 0.775 2.308 - 2TET H29 79 2.910 0.701 2.532 - 2TET H30 80 3.025 0.498 2.610 - 2TET H31 81 3.218 0.489 2.215 - 2TET H32 82 3.269 0.404 2.580 - 2TET H33 83 3.351 0.253 2.358 - 2TET H34 84 3.067 0.257 2.550 - 2TET H35 85 3.230 0.185 2.564 - 2TET H36 86 3.154 0.185 2.404 - 2TET H37 87 3.454 0.630 1.972 - 2TET H38 88 3.675 0.667 2.076 - 3TET C45 89 3.475 0.406 2.401 - 3TET O5 90 3.484 0.503 2.478 - 3TET C46 91 3.587 0.362 2.314 - 3TET C47 92 3.713 0.420 2.332 - 3TET C48 93 3.826 0.382 2.255 - 3TET C49 94 3.819 0.293 2.143 - 3TET C50 95 3.935 0.280 2.052 - 3TET C51 96 3.968 0.159 1.990 - 3TET C52 97 4.075 0.146 1.898 - 3TET C53 98 4.163 0.258 1.870 - 3TET O6 99 4.271 0.234 1.794 - 3TET C54 100 4.298 0.330 1.686 - 3TET C55 101 4.136 0.379 1.944 - 3TET C56 102 4.028 0.388 2.036 - 3TET C57 103 3.893 0.035 2.013 - 3TET C58 104 3.821 -0.021 1.902 - 3TET C59 105 3.735 -0.131 1.925 - 3TET C60 106 3.736 -0.188 2.059 - 3TET C61 107 3.817 -0.138 2.166 - 3TET C62 108 3.886 -0.020 2.138 - 3TET C63 109 3.813 -0.207 2.305 - 3TET N3 110 3.805 -0.101 2.408 - 3TET C64 111 3.930 -0.300 2.334 - 3TET C65 112 3.691 0.237 2.135 - 3TET C66 113 3.583 0.263 2.221 - 3TET H39 114 3.734 0.502 2.400 - 3TET H40 115 3.916 0.435 2.286 - 3TET H41 116 4.098 0.050 1.855 - 3TET H42 117 4.402 0.362 1.681 - 3TET H43 118 4.229 0.416 1.689 - 3TET H44 119 4.274 0.278 1.593 - 3TET H45 120 4.197 0.467 1.929 - 3TET H46 121 4.012 0.487 2.079 - 3TET H47 122 3.831 0.015 1.800 - 3TET H48 123 3.682 -0.183 1.846 - 3TET H49 124 3.683 -0.282 2.068 - 3TET H50 125 3.943 0.025 2.220 - 3TET H51 126 3.724 -0.271 2.314 - 3TET H52 127 3.892 -0.075 2.453 - 3TET H53 128 3.928 -0.334 2.439 - 3TET H54 129 4.025 -0.248 2.319 - 3TET H55 130 3.927 -0.391 2.273 - 3TET H56 131 3.675 0.171 2.051 - 3TET H57 132 3.492 0.205 2.207 - 4TET C67 133 3.689 -0.036 2.444 - 4TET O7 134 3.581 -0.070 2.392 - 4TET C68 135 3.692 0.078 2.538 - 4TET C69 136 3.575 0.118 2.597 - 4TET C70 137 3.571 0.229 2.686 - 4TET C71 138 3.684 0.308 2.712 - 4TET C72 139 3.686 0.415 2.817 - 4TET C73 140 3.792 0.444 2.903 - 4TET C74 141 3.790 0.548 2.995 - 4TET C75 142 3.673 0.623 3.013 - 4TET O8 143 3.672 0.703 3.125 - 4TET C76 144 3.539 0.754 3.149 - 4TET C77 145 3.562 0.593 2.927 - 4TET C78 146 3.572 0.496 2.831 - 4TET C79 147 3.905 0.351 2.918 - 4TET C80 148 4.035 0.406 2.939 - 4TET C81 149 4.145 0.326 2.974 - 4TET C82 150 4.130 0.190 2.971 - 4TET C83 151 4.002 0.136 2.947 - 4TET C84 152 3.890 0.211 2.916 - 4TET C85 153 3.997 -0.016 2.935 - 4TET N4 154 3.968 -0.057 2.796 - 4TET C86 155 3.885 -0.070 3.025 - 4TET C87 156 3.801 0.276 2.638 - 4TET C88 157 3.801 0.160 2.556 - 4TET H58 158 3.485 0.061 2.573 - 4TET H59 159 3.476 0.252 2.735 - 4TET H60 160 3.866 0.569 3.069 - 4TET H61 161 3.462 0.677 3.162 - 4TET H62 162 3.515 0.829 3.073 - 4TET H63 163 3.546 0.807 3.244 - 4TET H64 164 3.469 0.646 2.946 - 4TET H65 165 3.488 0.481 2.763 - 4TET H66 166 4.057 0.512 2.930 - 4TET H67 167 4.242 0.373 2.994 - 4TET H68 168 4.213 0.127 3.001 - 4TET H69 169 3.795 0.162 2.894 - 4TET H70 170 4.092 -0.051 2.975 - 4TET H71 171 3.873 -0.045 2.763 - 4TET H72 172 3.866 -0.172 2.991 - 4TET H73 173 3.789 -0.019 3.009 - 4TET H74 174 3.918 -0.062 3.129 - 4TET H75 175 3.884 0.345 2.638 - 4TET H76 176 3.887 0.141 2.493 - 5CAP C89 177 3.265 1.137 2.074 - 5CAP O9 178 3.329 1.222 2.169 - 5CAP H77 179 3.162 1.123 2.106 - 5CAP H78 180 3.314 1.039 2.073 - 5CAP H79 181 3.274 1.177 1.973 - 6CAP C90 182 4.423 -0.080 2.755 - 6CAP C91 183 4.308 -0.058 2.661 - 6CAP C92 184 4.316 -0.148 2.546 - 6CAP C93 185 4.296 0.088 2.615 - 6CAP O10 186 4.200 -0.089 2.746 - 6CAP C94 187 4.070 -0.076 2.705 - 6CAP O11 188 4.027 -0.105 2.592 - 6CAP H80 189 4.517 -0.100 2.702 - 6CAP H81 190 4.407 -0.164 2.824 - 6CAP H82 191 4.441 0.007 2.818 - 6CAP H83 192 4.300 -0.251 2.578 - 6CAP H84 193 4.414 -0.136 2.498 - 6CAP H85 194 4.243 -0.116 2.471 - 6CAP H86 195 4.391 0.121 2.571 - 6CAP H87 196 4.222 0.095 2.535 - 6CAP H88 197 4.270 0.154 2.698 - 4.32312 4.32312 4.32312 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 89600.0 - 197 - 1TET C1 1 3.447 1.154 2.248 - 1TET O1 2 3.345 1.115 2.302 - 1TET C2 3 3.563 1.190 2.342 - 1TET C3 4 3.696 1.229 2.298 - 1TET C4 5 3.796 1.259 2.389 - 1TET C5 6 3.770 1.258 2.530 - 1TET C6 7 3.869 1.294 2.632 - 1TET C7 8 3.915 1.199 2.729 - 1TET C8 9 4.025 1.229 2.814 - 1TET C9 10 4.080 1.358 2.812 - 1TET O2 11 4.192 1.376 2.887 - 1TET C10 12 4.269 1.498 2.882 - 1TET C11 13 4.025 1.454 2.728 - 1TET C12 14 3.924 1.426 2.638 - 1TET C13 15 3.866 1.061 2.726 - 1TET C14 16 3.787 1.016 2.837 - 1TET C15 17 3.739 0.885 2.831 - 1TET C16 18 3.773 0.798 2.732 - 1TET C17 19 3.835 0.846 2.610 - 1TET C18 20 3.889 0.980 2.613 - 1TET C19 21 3.872 0.755 2.493 - 1TET N1 22 3.746 0.730 2.430 - 1TET C20 23 3.935 0.622 2.531 - 1TET C21 24 3.643 1.209 2.571 - 1TET C22 25 3.542 1.176 2.484 - 1TET H1 26 3.720 1.229 2.192 - 1TET H2 27 3.894 1.288 2.352 - 1TET H3 28 4.073 1.168 2.891 - 1TET H4 29 4.213 1.568 2.946 - 1TET H5 30 4.278 1.534 2.780 - 1TET H6 31 4.366 1.477 2.927 - 1TET H7 32 4.075 1.550 2.722 - 1TET H8 33 3.888 1.503 2.571 - 1TET H9 34 3.772 1.093 2.912 - 1TET H10 35 3.679 0.845 2.912 - 1TET H11 36 3.743 0.694 2.742 - 1TET H12 37 3.951 1.013 2.531 - 1TET H13 38 3.937 0.814 2.429 - 1TET H14 39 3.661 0.756 2.480 - 1TET H15 40 3.855 0.556 2.567 - 1TET H16 41 4.014 0.644 2.604 - 1TET H17 42 3.981 0.564 2.451 - 1TET H18 43 3.631 1.208 2.679 - 1TET H19 44 3.445 1.143 2.520 - 2TET C23 45 3.742 0.718 2.293 - 2TET O3 46 3.841 0.688 2.222 - 2TET C24 47 3.610 0.723 2.225 - 2TET C25 48 3.508 0.795 2.272 - 2TET C26 49 3.381 0.785 2.217 - 2TET C27 50 3.352 0.694 2.113 - 2TET C28 51 3.223 0.690 2.045 - 2TET C29 52 3.100 0.652 2.102 - 2TET C30 53 2.980 0.646 2.021 - 2TET C31 54 2.985 0.691 1.887 - 2TET O4 55 2.875 0.678 1.813 - 2TET C32 56 2.822 0.796 1.764 - 2TET C33 57 3.108 0.731 1.837 - 2TET C34 58 3.223 0.731 1.911 - 2TET C35 59 3.082 0.594 2.239 - 2TET C36 60 2.978 0.645 2.323 - 2TET C37 61 2.959 0.591 2.447 - 2TET C38 62 3.037 0.488 2.494 - 2TET C39 63 3.145 0.436 2.418 - 2TET C40 64 3.168 0.501 2.296 - 2TET C41 65 3.223 0.313 2.472 - 2TET N2 66 3.346 0.281 2.402 - 2TET C42 67 3.136 0.200 2.451 - 2TET C43 68 3.456 0.619 2.064 - 2TET C44 69 3.583 0.631 2.123 - 2TET H20 70 3.513 0.873 2.348 - 2TET H21 71 3.299 0.834 2.269 - 2TET H22 72 2.883 0.609 2.051 - 2TET H23 73 2.770 0.854 1.842 - 2TET H24 74 2.759 0.791 1.674 - 2TET H25 75 2.902 0.862 1.727 - 2TET H26 76 3.110 0.760 1.733 - 2TET H27 77 3.314 0.762 1.861 - 2TET H28 78 2.907 0.719 2.287 - 2TET H29 79 2.879 0.629 2.510 - 2TET H30 80 3.012 0.438 2.586 - 2TET H31 81 3.251 0.470 2.234 - 2TET H32 82 3.250 0.323 2.577 - 2TET H33 83 3.349 0.196 2.345 - 2TET H34 84 3.050 0.208 2.517 - 2TET H35 85 3.194 0.110 2.477 - 2TET H36 86 3.104 0.185 2.348 - 2TET H37 87 3.447 0.554 1.978 - 2TET H38 88 3.663 0.560 2.109 - 3TET C45 89 3.456 0.360 2.409 - 3TET O5 90 3.457 0.457 2.483 - 3TET C46 91 3.579 0.335 2.325 - 3TET C47 92 3.703 0.392 2.353 - 3TET C48 93 3.814 0.374 2.266 - 3TET C49 94 3.801 0.303 2.143 - 3TET C50 95 3.920 0.291 2.059 - 3TET C51 96 3.962 0.177 1.983 - 3TET C52 97 4.066 0.182 1.891 - 3TET C53 98 4.135 0.299 1.869 - 3TET O6 99 4.232 0.295 1.776 - 3TET C54 100 4.317 0.410 1.772 - 3TET C55 101 4.095 0.411 1.938 - 3TET C56 102 3.997 0.411 2.033 - 3TET C57 103 3.904 0.045 2.012 - 3TET C58 104 3.845 -0.032 1.908 - 3TET C59 105 3.776 -0.150 1.942 - 3TET C60 106 3.789 -0.205 2.070 - 3TET C61 107 3.841 -0.128 2.170 - 3TET C62 108 3.894 -0.002 2.145 - 3TET C63 109 3.834 -0.186 2.310 - 3TET N3 110 3.800 -0.082 2.410 - 3TET C64 111 3.968 -0.251 2.363 - 3TET C65 112 3.672 0.248 2.122 - 3TET C66 113 3.564 0.261 2.209 - 3TET H39 114 3.713 0.449 2.446 - 3TET H40 115 3.913 0.414 2.288 - 3TET H41 116 4.098 0.091 1.839 - 3TET H42 117 4.262 0.500 1.745 - 3TET H43 118 4.401 0.393 1.703 - 3TET H44 119 4.356 0.427 1.872 - 3TET H45 120 4.129 0.512 1.914 - 3TET H46 121 3.968 0.504 2.080 - 3TET H47 122 3.852 0.007 1.807 - 3TET H48 123 3.735 -0.217 1.867 - 3TET H49 124 3.754 -0.304 2.096 - 3TET H50 125 3.931 0.059 2.227 - 3TET H51 126 3.756 -0.262 2.317 - 3TET H52 127 3.877 -0.049 2.469 - 3TET H53 128 3.954 -0.281 2.467 - 3TET H54 129 4.043 -0.172 2.364 - 3TET H55 130 3.993 -0.336 2.298 - 3TET H56 131 3.661 0.194 2.029 - 3TET H57 132 3.472 0.214 2.176 - 4TET C67 133 3.673 -0.026 2.436 - 4TET O7 134 3.579 -0.073 2.382 - 4TET C68 135 3.663 0.083 2.535 - 4TET C69 136 3.544 0.096 2.611 - 4TET C70 137 3.528 0.196 2.708 - 4TET C71 138 3.630 0.283 2.740 - 4TET C72 139 3.613 0.390 2.844 - 4TET C73 140 3.710 0.426 2.948 - 4TET C74 141 3.684 0.534 3.034 - 4TET C75 142 3.563 0.602 3.029 - 4TET O8 143 3.540 0.693 3.124 - 4TET C76 144 3.409 0.700 3.172 - 4TET C77 145 3.470 0.573 2.923 - 4TET C78 146 3.499 0.469 2.833 - 4TET C79 147 3.842 0.362 2.966 - 4TET C80 148 3.961 0.438 2.973 - 4TET C81 149 4.086 0.381 2.983 - 4TET C82 150 4.099 0.242 2.985 - 4TET C83 151 3.990 0.161 2.980 - 4TET C84 152 3.862 0.224 2.966 - 4TET C85 153 4.012 0.016 2.957 - 4TET N4 154 3.979 -0.015 2.818 - 4TET C86 155 3.928 -0.079 3.049 - 4TET C87 156 3.748 0.265 2.667 - 4TET C88 157 3.769 0.170 2.565 - 4TET H58 158 3.463 0.030 2.582 - 4TET H59 159 3.428 0.201 2.751 - 4TET H60 160 3.751 0.554 3.116 - 4TET H61 161 3.362 0.601 3.170 - 4TET H62 162 3.347 0.761 3.106 - 4TET H63 163 3.405 0.743 3.272 - 4TET H64 164 3.382 0.636 2.911 - 4TET H65 165 3.442 0.459 2.742 - 4TET H66 166 3.950 0.546 2.962 - 4TET H67 167 4.174 0.446 2.988 - 4TET H68 168 4.202 0.212 2.992 - 4TET H69 169 3.781 0.153 2.955 - 4TET H70 170 4.116 -0.012 2.977 - 4TET H71 171 3.881 -0.011 2.790 - 4TET H72 172 3.944 -0.048 3.153 - 4TET H73 173 3.964 -0.182 3.039 - 4TET H74 174 3.822 -0.067 3.029 - 4TET H75 175 3.826 0.341 2.674 - 4TET H76 176 3.858 0.161 2.504 - 5CAP C89 177 3.360 1.133 2.029 - 5CAP O9 178 3.469 1.176 2.114 - 5CAP H77 179 3.322 1.033 2.053 - 5CAP H78 180 3.386 1.143 1.923 - 5CAP H79 181 3.274 1.199 2.045 - 6CAP C90 182 4.397 0.142 2.683 - 6CAP C91 183 4.261 0.113 2.619 - 6CAP C92 184 4.296 0.021 2.501 - 6CAP C93 185 4.183 0.239 2.586 - 6CAP O10 186 4.198 0.040 2.728 - 6CAP C94 187 4.067 0.001 2.709 - 6CAP O11 188 4.018 -0.031 2.604 - 6CAP H80 189 4.439 0.233 2.640 - 6CAP H81 190 4.468 0.062 2.656 - 6CAP H82 191 4.394 0.158 2.792 - 6CAP H83 192 4.348 -0.070 2.531 - 6CAP H84 193 4.363 0.074 2.433 - 6CAP H85 194 4.201 -0.003 2.450 - 6CAP H86 195 4.248 0.301 2.522 - 6CAP H87 196 4.086 0.217 2.540 - 6CAP H88 197 4.155 0.286 2.680 - 4.30978 4.30978 4.30978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90000.0 - 197 - 1TET C1 1 3.504 1.132 2.167 - 1TET O1 2 3.381 1.130 2.195 - 1TET C2 3 3.601 1.183 2.265 - 1TET C3 4 3.739 1.202 2.237 - 1TET C4 5 3.831 1.252 2.328 - 1TET C5 6 3.783 1.282 2.453 - 1TET C6 7 3.875 1.329 2.560 - 1TET C7 8 3.890 1.271 2.687 - 1TET C8 9 3.978 1.329 2.780 - 1TET C9 10 4.056 1.440 2.745 - 1TET O2 11 4.129 1.486 2.848 - 1TET C10 12 4.200 1.610 2.835 - 1TET C11 13 4.040 1.502 2.619 - 1TET C12 14 3.947 1.445 2.531 - 1TET C13 15 3.819 1.155 2.726 - 1TET C14 16 3.745 1.150 2.844 - 1TET C15 17 3.663 1.042 2.883 - 1TET C16 18 3.658 0.928 2.799 - 1TET C17 19 3.739 0.927 2.679 - 1TET C18 20 3.815 1.041 2.644 - 1TET C19 21 3.748 0.808 2.584 - 1TET N1 22 3.642 0.795 2.488 - 1TET C20 23 3.750 0.680 2.671 - 1TET C21 24 3.647 1.263 2.488 - 1TET C22 25 3.560 1.206 2.395 - 1TET H1 26 3.769 1.174 2.136 - 1TET H2 27 3.934 1.259 2.295 - 1TET H3 28 3.982 1.291 2.882 - 1TET H4 29 4.272 1.610 2.753 - 1TET H5 30 4.247 1.638 2.930 - 1TET H6 31 4.127 1.687 2.808 - 1TET H7 32 4.097 1.589 2.595 - 1TET H8 33 3.933 1.481 2.430 - 1TET H9 34 3.754 1.245 2.896 - 1TET H10 35 3.595 1.039 2.967 - 1TET H11 36 3.586 0.851 2.827 - 1TET H12 37 3.865 1.043 2.547 - 1TET H13 38 3.847 0.812 2.536 - 1TET H14 39 3.546 0.803 2.522 - 1TET H15 40 3.653 0.665 2.719 - 1TET H16 41 3.827 0.682 2.748 - 1TET H17 42 3.772 0.593 2.607 - 1TET H18 43 3.607 1.296 2.584 - 1TET H19 44 3.456 1.200 2.426 - 2TET C23 45 3.662 0.758 2.355 - 2TET O3 46 3.779 0.762 2.320 - 2TET C24 47 3.547 0.750 2.265 - 2TET C25 48 3.414 0.792 2.298 - 2TET C26 49 3.309 0.769 2.215 - 2TET C27 50 3.323 0.709 2.094 - 2TET C28 51 3.206 0.688 2.006 - 2TET C29 52 3.082 0.629 2.042 - 2TET C30 53 2.984 0.621 1.946 - 2TET C31 54 2.998 0.674 1.817 - 2TET O4 55 2.908 0.667 1.716 - 2TET C32 56 2.775 0.617 1.745 - 2TET C33 57 3.119 0.733 1.783 - 2TET C34 58 3.223 0.747 1.877 - 2TET C35 59 3.057 0.570 2.174 - 2TET C36 60 2.945 0.607 2.246 - 2TET C37 61 2.908 0.537 2.361 - 2TET C38 62 2.992 0.441 2.418 - 2TET C39 63 3.108 0.404 2.347 - 2TET C40 64 3.136 0.468 2.228 - 2TET C41 65 3.194 0.291 2.404 - 2TET N2 66 3.322 0.300 2.344 - 2TET C42 67 3.138 0.151 2.372 - 2TET C43 68 3.450 0.671 2.060 - 2TET C44 69 3.559 0.695 2.138 - 2TET H20 70 3.404 0.829 2.399 - 2TET H21 71 3.209 0.798 2.251 - 2TET H22 72 2.891 0.578 1.980 - 2TET H23 73 2.749 0.634 1.850 - 2TET H24 74 2.778 0.512 1.715 - 2TET H25 75 2.696 0.668 1.690 - 2TET H26 76 3.127 0.770 1.681 - 2TET H27 77 3.317 0.792 1.847 - 2TET H28 78 2.867 0.675 2.213 - 2TET H29 79 2.816 0.567 2.412 - 2TET H30 80 2.968 0.392 2.512 - 2TET H31 81 3.222 0.430 2.174 - 2TET H32 82 3.191 0.297 2.513 - 2TET H33 83 3.332 0.271 2.246 - 2TET H34 84 3.149 0.123 2.266 - 2TET H35 85 3.033 0.141 2.400 - 2TET H36 86 3.200 0.081 2.427 - 2TET H37 87 3.460 0.615 1.967 - 2TET H38 88 3.657 0.657 2.109 - 3TET C45 89 3.433 0.363 2.400 - 3TET O5 90 3.419 0.413 2.514 - 3TET C46 91 3.563 0.374 2.326 - 3TET C47 92 3.683 0.417 2.390 - 3TET C48 93 3.806 0.422 2.321 - 3TET C49 94 3.816 0.376 2.193 - 3TET C50 95 3.938 0.373 2.117 - 3TET C51 96 3.993 0.267 2.042 - 3TET C52 97 4.113 0.275 1.975 - 3TET C53 98 4.179 0.400 1.966 - 3TET O6 99 4.283 0.404 1.875 - 3TET C54 100 4.329 0.528 1.820 - 3TET C55 101 4.126 0.507 2.041 - 3TET C56 102 4.012 0.492 2.115 - 3TET C57 103 3.937 0.130 2.057 - 3TET C58 104 3.914 0.063 1.935 - 3TET C59 105 3.859 -0.060 1.935 - 3TET C60 106 3.832 -0.128 2.054 - 3TET C61 107 3.863 -0.068 2.179 - 3TET C62 108 3.916 0.065 2.174 - 3TET C63 109 3.829 -0.143 2.305 - 3TET N3 110 3.803 -0.051 2.411 - 3TET C64 111 3.952 -0.232 2.337 - 3TET C65 112 3.702 0.331 2.117 - 3TET C66 113 3.583 0.330 2.190 - 3TET H39 114 3.695 0.438 2.495 - 3TET H40 115 3.889 0.458 2.379 - 3TET H41 116 4.151 0.189 1.921 - 3TET H42 117 4.252 0.578 1.759 - 3TET H43 118 4.416 0.509 1.757 - 3TET H44 119 4.364 0.596 1.899 - 3TET H45 120 4.174 0.604 2.034 - 3TET H46 121 3.974 0.578 2.169 - 3TET H47 122 3.926 0.117 1.842 - 3TET H48 123 3.837 -0.102 1.838 - 3TET H49 124 3.789 -0.228 2.049 - 3TET H50 125 3.938 0.118 2.267 - 3TET H51 126 3.743 -0.209 2.299 - 3TET H52 127 3.876 -0.048 2.483 - 3TET H53 128 3.942 -0.283 2.433 - 3TET H54 129 4.046 -0.175 2.343 - 3TET H55 130 3.960 -0.308 2.258 - 3TET H56 131 3.720 0.284 2.020 - 3TET H57 132 3.502 0.277 2.141 - 4TET C67 133 3.680 0.001 2.441 - 4TET O7 134 3.578 -0.041 2.401 - 4TET C68 135 3.674 0.096 2.553 - 4TET C69 136 3.561 0.115 2.632 - 4TET C70 137 3.559 0.204 2.739 - 4TET C71 138 3.668 0.280 2.781 - 4TET C72 139 3.659 0.372 2.897 - 4TET C73 140 3.769 0.405 2.981 - 4TET C74 141 3.747 0.505 3.074 - 4TET C75 142 3.621 0.572 3.089 - 4TET O8 143 3.629 0.677 3.179 - 4TET C76 144 3.534 0.785 3.173 - 4TET C77 145 3.523 0.550 2.995 - 4TET C78 146 3.537 0.446 2.905 - 4TET C79 147 3.904 0.337 2.977 - 4TET C80 148 4.021 0.411 2.987 - 4TET C81 149 4.147 0.349 3.005 - 4TET C82 150 4.154 0.208 2.999 - 4TET C83 151 4.037 0.129 2.990 - 4TET C84 152 3.916 0.192 2.976 - 4TET C85 153 4.040 -0.022 2.982 - 4TET N4 154 3.975 -0.063 2.860 - 4TET C86 155 3.976 -0.090 3.100 - 4TET C87 156 3.780 0.263 2.701 - 4TET C88 157 3.786 0.177 2.588 - 4TET H58 158 3.471 0.055 2.620 - 4TET H59 159 3.470 0.215 2.800 - 4TET H60 160 3.833 0.531 3.135 - 4TET H61 161 3.502 0.802 3.070 - 4TET H62 162 3.579 0.879 3.208 - 4TET H63 163 3.444 0.766 3.233 - 4TET H64 164 3.439 0.618 2.995 - 4TET H65 165 3.452 0.424 2.841 - 4TET H66 166 4.011 0.519 2.991 - 4TET H67 167 4.233 0.416 3.007 - 4TET H68 168 4.250 0.157 3.007 - 4TET H69 169 3.825 0.134 2.965 - 4TET H70 170 4.145 -0.052 2.988 - 4TET H71 171 3.875 -0.045 2.848 - 4TET H72 172 4.007 -0.033 3.189 - 4TET H73 173 4.005 -0.194 3.115 - 4TET H74 174 3.868 -0.084 3.090 - 4TET H75 175 3.868 0.325 2.724 - 4TET H76 176 3.882 0.156 2.544 - 5CAP C89 177 3.452 1.054 1.942 - 5CAP O9 178 3.551 1.083 2.044 - 5CAP H77 179 3.506 1.018 1.855 - 5CAP H78 180 3.397 1.146 1.916 - 5CAP H79 181 3.382 0.974 1.972 - 6CAP C90 182 4.415 -0.144 2.678 - 6CAP C91 183 4.264 -0.133 2.633 - 6CAP C92 184 4.225 -0.264 2.568 - 6CAP C93 185 4.250 -0.013 2.532 - 6CAP O10 186 4.175 -0.120 2.750 - 6CAP C94 187 4.043 -0.090 2.746 - 6CAP O11 188 3.971 -0.090 2.648 - 6CAP H80 189 4.446 -0.046 2.711 - 6CAP H81 190 4.479 -0.172 2.593 - 6CAP H82 191 4.434 -0.211 2.763 - 6CAP H83 192 4.286 -0.263 2.478 - 6CAP H84 193 4.118 -0.268 2.546 - 6CAP H85 194 4.268 -0.350 2.622 - 6CAP H86 195 4.148 -0.010 2.496 - 6CAP H87 196 4.283 0.078 2.585 - 6CAP H88 197 4.314 -0.022 2.443 - 4.33696 4.33696 4.33696 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90200.0 - 197 - 1TET C1 1 3.393 1.166 2.187 - 1TET O1 2 3.312 1.082 2.231 - 1TET C2 3 3.481 1.218 2.301 - 1TET C3 4 3.592 1.305 2.274 - 1TET C4 5 3.666 1.348 2.381 - 1TET C5 6 3.647 1.309 2.516 - 1TET C6 7 3.724 1.369 2.626 - 1TET C7 8 3.788 1.291 2.724 - 1TET C8 9 3.856 1.358 2.822 - 1TET C9 10 3.870 1.496 2.827 - 1TET O2 11 3.946 1.548 2.929 - 1TET C10 12 3.964 1.689 2.944 - 1TET C11 13 3.814 1.574 2.722 - 1TET C12 14 3.742 1.510 2.624 - 1TET C13 15 3.790 1.143 2.729 - 1TET C14 16 3.765 1.079 2.850 - 1TET C15 17 3.767 0.942 2.861 - 1TET C16 18 3.795 0.860 2.756 - 1TET C17 19 3.835 0.914 2.631 - 1TET C18 20 3.828 1.058 2.615 - 1TET C19 21 3.875 0.833 2.509 - 1TET N1 22 3.760 0.805 2.434 - 1TET C20 23 3.946 0.699 2.545 - 1TET C21 24 3.544 1.217 2.536 - 1TET C22 25 3.463 1.175 2.438 - 1TET H1 26 3.614 1.343 2.174 - 1TET H2 27 3.737 1.429 2.365 - 1TET H3 28 3.908 1.313 2.906 - 1TET H4 29 4.021 1.733 2.861 - 1TET H5 30 4.027 1.694 3.033 - 1TET H6 31 3.863 1.730 2.956 - 1TET H7 32 3.830 1.682 2.725 - 1TET H8 33 3.700 1.578 2.551 - 1TET H9 34 3.751 1.142 2.938 - 1TET H10 35 3.758 0.909 2.964 - 1TET H11 36 3.794 0.754 2.781 - 1TET H12 37 3.851 1.102 2.517 - 1TET H13 38 3.945 0.894 2.453 - 1TET H14 39 3.673 0.826 2.483 - 1TET H15 40 3.888 0.640 2.617 - 1TET H16 41 4.049 0.710 2.582 - 1TET H17 42 3.956 0.629 2.462 - 1TET H18 43 3.525 1.184 2.638 - 1TET H19 44 3.382 1.105 2.461 - 2TET C23 45 3.758 0.772 2.301 - 2TET O3 46 3.861 0.784 2.235 - 2TET C24 47 3.631 0.749 2.235 - 2TET C25 48 3.521 0.817 2.279 - 2TET C26 49 3.394 0.781 2.233 - 2TET C27 50 3.380 0.697 2.119 - 2TET C28 51 3.246 0.696 2.051 - 2TET C29 52 3.125 0.668 2.114 - 2TET C30 53 3.008 0.685 2.032 - 2TET C31 54 3.013 0.714 1.893 - 2TET O4 55 2.896 0.711 1.824 - 2TET C32 56 2.889 0.771 1.693 - 2TET C33 57 3.136 0.747 1.838 - 2TET C34 58 3.251 0.735 1.918 - 2TET C35 59 3.110 0.627 2.254 - 2TET C36 60 3.008 0.674 2.333 - 2TET C37 61 2.995 0.628 2.463 - 2TET C38 62 3.076 0.525 2.517 - 2TET C39 63 3.179 0.481 2.445 - 2TET C40 64 3.195 0.524 2.305 - 2TET C41 65 3.275 0.382 2.501 - 2TET N2 66 3.383 0.346 2.408 - 2TET C42 67 3.202 0.254 2.533 - 2TET C43 68 3.495 0.642 2.065 - 2TET C44 69 3.616 0.659 2.126 - 2TET H20 70 3.531 0.892 2.357 - 2TET H21 71 3.302 0.829 2.267 - 2TET H22 72 2.910 0.664 2.074 - 2TET H23 73 2.960 0.722 1.626 - 2TET H24 74 2.921 0.876 1.691 - 2TET H25 75 2.793 0.759 1.644 - 2TET H26 76 3.143 0.781 1.735 - 2TET H27 77 3.345 0.763 1.871 - 2TET H28 78 2.936 0.748 2.302 - 2TET H29 79 2.911 0.657 2.525 - 2TET H30 80 3.060 0.490 2.618 - 2TET H31 81 3.265 0.485 2.231 - 2TET H32 82 3.315 0.424 2.595 - 2TET H33 83 3.381 0.264 2.347 - 2TET H34 84 3.115 0.283 2.590 - 2TET H35 85 3.265 0.180 2.582 - 2TET H36 86 3.156 0.214 2.441 - 2TET H37 87 3.486 0.577 1.979 - 2TET H38 88 3.702 0.605 2.086 - 3TET C45 89 3.496 0.421 2.397 - 3TET O5 90 3.512 0.520 2.466 - 3TET C46 91 3.605 0.376 2.314 - 3TET C47 92 3.738 0.432 2.332 - 3TET C48 93 3.840 0.392 2.250 - 3TET C49 94 3.823 0.308 2.141 - 3TET C50 95 3.934 0.283 2.049 - 3TET C51 96 3.971 0.164 1.989 - 3TET C52 97 4.081 0.164 1.899 - 3TET C53 98 4.152 0.278 1.874 - 3TET O6 99 4.263 0.279 1.788 - 3TET C54 100 4.336 0.158 1.769 - 3TET C55 101 4.108 0.397 1.922 - 3TET C56 102 4.002 0.405 2.007 - 3TET C57 103 3.895 0.041 2.005 - 3TET C58 104 3.846 -0.041 1.903 - 3TET C59 105 3.791 -0.163 1.927 - 3TET C60 106 3.778 -0.210 2.059 - 3TET C61 107 3.826 -0.131 2.164 - 3TET C62 108 3.883 -0.007 2.136 - 3TET C63 109 3.809 -0.171 2.308 - 3TET N3 110 3.804 -0.059 2.397 - 3TET C64 111 3.926 -0.268 2.342 - 3TET C65 112 3.697 0.263 2.122 - 3TET C66 113 3.587 0.290 2.206 - 3TET H39 114 3.760 0.505 2.409 - 3TET H40 115 3.937 0.437 2.265 - 3TET H41 116 4.107 0.068 1.856 - 3TET H42 117 4.424 0.185 1.708 - 3TET H43 118 4.287 0.081 1.708 - 3TET H44 119 4.378 0.115 1.861 - 3TET H45 120 4.160 0.487 1.888 - 3TET H46 121 3.967 0.500 2.047 - 3TET H47 122 3.853 -0.007 1.799 - 3TET H48 123 3.751 -0.225 1.848 - 3TET H49 124 3.735 -0.308 2.074 - 3TET H50 125 3.909 0.062 2.215 - 3TET H51 126 3.719 -0.230 2.329 - 3TET H52 127 3.893 -0.048 2.445 - 3TET H53 128 3.928 -0.307 2.443 - 3TET H54 129 4.015 -0.210 2.318 - 3TET H55 130 3.922 -0.355 2.275 - 3TET H56 131 3.679 0.194 2.041 - 3TET H57 132 3.488 0.254 2.178 - 4TET C67 133 3.690 0.003 2.450 - 4TET O7 134 3.580 -0.048 2.420 - 4TET C68 135 3.695 0.117 2.543 - 4TET C69 136 3.581 0.158 2.608 - 4TET C70 137 3.585 0.268 2.687 - 4TET C71 138 3.700 0.333 2.718 - 4TET C72 139 3.702 0.427 2.833 - 4TET C73 140 3.786 0.420 2.949 - 4TET C74 141 3.770 0.509 3.045 - 4TET C75 142 3.675 0.615 3.044 - 4TET O8 143 3.672 0.692 3.160 - 4TET C76 144 3.561 0.785 3.174 - 4TET C77 145 3.593 0.625 2.929 - 4TET C78 146 3.607 0.534 2.825 - 4TET C79 147 3.896 0.329 2.963 - 4TET C80 148 4.024 0.374 2.999 - 4TET C81 149 4.129 0.279 3.004 - 4TET C82 150 4.105 0.145 2.984 - 4TET C83 151 3.978 0.096 2.948 - 4TET C84 152 3.875 0.189 2.946 - 4TET C85 153 3.956 -0.047 2.914 - 4TET N4 154 3.942 -0.052 2.768 - 4TET C86 155 3.834 -0.103 2.979 - 4TET C87 156 3.819 0.292 2.647 - 4TET C88 157 3.810 0.195 2.556 - 4TET H58 158 3.481 0.118 2.593 - 4TET H59 159 3.496 0.313 2.729 - 4TET H60 160 3.821 0.506 3.141 - 4TET H61 161 3.528 0.789 3.279 - 4TET H62 162 3.475 0.753 3.113 - 4TET H63 163 3.589 0.886 3.144 - 4TET H64 164 3.531 0.714 2.918 - 4TET H65 165 3.550 0.527 2.732 - 4TET H66 166 4.040 0.481 3.005 - 4TET H67 167 4.230 0.314 3.026 - 4TET H68 168 4.189 0.076 2.972 - 4TET H69 169 3.773 0.160 2.922 - 4TET H70 170 4.039 -0.104 2.956 - 4TET H71 171 3.866 -0.002 2.723 - 4TET H72 172 3.832 -0.095 3.089 - 4TET H73 173 3.832 -0.210 2.959 - 4TET H74 174 3.741 -0.073 2.930 - 4TET H75 175 3.917 0.336 2.666 - 4TET H76 176 3.895 0.158 2.500 - 5CAP C89 177 3.326 1.128 1.962 - 5CAP O9 178 3.410 1.200 2.057 - 5CAP H77 179 3.223 1.156 1.989 - 5CAP H78 180 3.343 1.020 1.967 - 5CAP H79 181 3.345 1.165 1.861 - 6CAP C90 182 4.386 -0.191 2.776 - 6CAP C91 183 4.291 -0.140 2.667 - 6CAP C92 184 4.281 -0.240 2.557 - 6CAP C93 185 4.347 -0.004 2.613 - 6CAP O10 186 4.167 -0.119 2.741 - 6CAP C94 187 4.049 -0.081 2.685 - 6CAP O11 188 4.032 -0.050 2.566 - 6CAP H80 189 4.391 -0.121 2.860 - 6CAP H81 190 4.486 -0.209 2.739 - 6CAP H82 191 4.348 -0.283 2.823 - 6CAP H83 192 4.379 -0.263 2.513 - 6CAP H84 193 4.213 -0.210 2.478 - 6CAP H85 194 4.241 -0.337 2.589 - 6CAP H86 195 4.367 0.060 2.699 - 6CAP H87 196 4.441 -0.024 2.562 - 6CAP H88 197 4.285 0.051 2.542 - 4.31574 4.31574 4.31574 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 91000.0 - 197 - 1TET C1 1 3.975 0.915 2.975 - 1TET O1 2 4.060 0.820 2.977 - 1TET C2 3 3.988 1.010 2.862 - 1TET C3 4 4.095 1.008 2.778 - 1TET C4 5 4.107 1.100 2.672 - 1TET C5 6 4.006 1.201 2.660 - 1TET C6 7 4.014 1.302 2.550 - 1TET C7 8 3.916 1.322 2.449 - 1TET C8 9 3.937 1.430 2.358 - 1TET C9 10 4.040 1.523 2.370 - 1TET O2 11 4.060 1.635 2.292 - 1TET C10 12 3.986 1.641 2.172 - 1TET C11 13 4.120 1.508 2.481 - 1TET C12 14 4.112 1.403 2.566 - 1TET C13 15 3.789 1.240 2.442 - 1TET C14 16 3.670 1.306 2.418 - 1TET C15 17 3.551 1.226 2.418 - 1TET C16 18 3.550 1.097 2.444 - 1TET C17 19 3.673 1.028 2.461 - 1TET C18 20 3.794 1.100 2.463 - 1TET C19 21 3.677 0.876 2.473 - 1TET N1 22 3.567 0.814 2.399 - 1TET C20 23 3.661 0.843 2.616 - 1TET C21 24 3.900 1.210 2.760 - 1TET C22 25 3.895 1.113 2.857 - 1TET H1 26 4.175 0.936 2.795 - 1TET H2 27 4.183 1.094 2.595 - 1TET H3 28 3.862 1.443 2.282 - 1TET H4 29 4.003 1.739 2.125 - 1TET H5 30 3.876 1.643 2.177 - 1TET H6 31 4.025 1.565 2.103 - 1TET H7 32 4.206 1.571 2.507 - 1TET H8 33 4.182 1.395 2.650 - 1TET H9 34 3.668 1.412 2.400 - 1TET H10 35 3.465 1.286 2.393 - 1TET H11 36 3.453 1.048 2.441 - 1TET H12 37 3.886 1.044 2.479 - 1TET H13 38 3.772 0.836 2.438 - 1TET H14 39 3.483 0.787 2.449 - 1TET H15 40 3.575 0.902 2.650 - 1TET H16 41 3.749 0.865 2.677 - 1TET H17 42 3.637 0.737 2.626 - 1TET H18 43 3.833 1.295 2.756 - 1TET H19 44 3.807 1.103 2.919 - 2TET C23 45 3.591 0.764 2.272 - 2TET O3 46 3.697 0.784 2.216 - 2TET C24 47 3.470 0.706 2.199 - 2TET C25 48 3.483 0.616 2.089 - 2TET C26 49 3.376 0.553 2.030 - 2TET C27 50 3.245 0.584 2.070 - 2TET C28 51 3.122 0.532 1.999 - 2TET C29 52 3.016 0.462 2.057 - 2TET C30 53 2.903 0.425 1.982 - 2TET C31 54 2.898 0.461 1.846 - 2TET O4 55 2.796 0.426 1.757 - 2TET C32 56 2.682 0.363 1.818 - 2TET C33 57 3.010 0.519 1.787 - 2TET C34 58 3.121 0.555 1.862 - 2TET C35 59 3.018 0.425 2.200 - 2TET C36 60 2.910 0.462 2.282 - 2TET C37 61 2.908 0.427 2.420 - 2TET C38 62 3.014 0.354 2.469 - 2TET C39 63 3.125 0.320 2.391 - 2TET C40 64 3.123 0.352 2.253 - 2TET C41 65 3.237 0.231 2.451 - 2TET N2 66 3.363 0.256 2.379 - 2TET C42 67 3.196 0.088 2.435 - 2TET C43 68 3.230 0.667 2.184 - 2TET C44 69 3.342 0.733 2.240 - 2TET H20 70 3.581 0.600 2.045 - 2TET H21 71 3.388 0.470 1.962 - 2TET H22 72 2.832 0.363 2.035 - 2TET H23 73 2.607 0.340 1.741 - 2TET H24 74 2.640 0.428 1.895 - 2TET H25 75 2.716 0.275 1.872 - 2TET H26 76 3.014 0.532 1.679 - 2TET H27 77 3.209 0.600 1.819 - 2TET H28 78 2.822 0.516 2.245 - 2TET H29 79 2.835 0.465 2.492 - 2TET H30 80 3.009 0.327 2.573 - 2TET H31 81 3.193 0.315 2.178 - 2TET H32 82 3.244 0.251 2.558 - 2TET H33 83 3.404 0.176 2.331 - 2TET H34 84 3.179 0.066 2.330 - 2TET H35 85 3.105 0.066 2.492 - 2TET H36 86 3.277 0.027 2.477 - 2TET H37 87 3.126 0.690 2.210 - 2TET H38 88 3.317 0.812 2.310 - 3TET C45 89 3.441 0.366 2.396 - 3TET O5 90 3.407 0.456 2.471 - 3TET C46 91 3.561 0.376 2.311 - 3TET C47 92 3.665 0.465 2.345 - 3TET C48 93 3.774 0.468 2.259 - 3TET C49 94 3.792 0.388 2.145 - 3TET C50 95 3.912 0.395 2.060 - 3TET C51 96 3.977 0.286 2.007 - 3TET C52 97 4.100 0.307 1.943 - 3TET C53 98 4.156 0.433 1.927 - 3TET O6 99 4.270 0.449 1.856 - 3TET C54 100 4.262 0.565 1.768 - 3TET C55 101 4.089 0.540 1.979 - 3TET C56 102 3.969 0.520 2.046 - 3TET C57 103 3.930 0.148 2.021 - 3TET C58 104 3.911 0.063 1.908 - 3TET C59 105 3.861 -0.063 1.921 - 3TET C60 106 3.843 -0.118 2.048 - 3TET C61 107 3.869 -0.040 2.159 - 3TET C62 108 3.914 0.091 2.148 - 3TET C63 109 3.858 -0.106 2.292 - 3TET N3 110 3.828 -0.007 2.395 - 3TET C64 111 3.993 -0.163 2.335 - 3TET C65 112 3.685 0.305 2.114 - 3TET C66 113 3.578 0.288 2.200 - 3TET H39 114 3.644 0.533 2.426 - 3TET H40 115 3.847 0.546 2.283 - 3TET H41 116 4.152 0.223 1.898 - 3TET H42 117 4.337 0.554 1.690 - 3TET H43 118 4.293 0.656 1.822 - 3TET H44 119 4.167 0.580 1.718 - 3TET H45 120 4.124 0.642 1.974 - 3TET H46 121 3.920 0.603 2.095 - 3TET H47 122 3.934 0.107 1.813 - 3TET H48 123 3.844 -0.120 1.829 - 3TET H49 124 3.823 -0.223 2.070 - 3TET H50 125 3.947 0.147 2.235 - 3TET H51 126 3.789 -0.190 2.291 - 3TET H52 127 3.905 0.041 2.441 - 3TET H53 128 4.006 -0.251 2.271 - 3TET H54 129 3.998 -0.198 2.438 - 3TET H55 130 4.075 -0.093 2.321 - 3TET H56 131 3.680 0.245 2.024 - 3TET H57 132 3.506 0.212 2.172 - 4TET C67 133 3.706 0.018 2.456 - 4TET O7 134 3.613 -0.053 2.420 - 4TET C68 135 3.684 0.126 2.556 - 4TET C69 136 3.558 0.139 2.619 - 4TET C70 137 3.534 0.239 2.712 - 4TET C71 138 3.630 0.342 2.718 - 4TET C72 139 3.616 0.457 2.816 - 4TET C73 140 3.712 0.490 2.914 - 4TET C74 141 3.683 0.594 3.002 - 4TET C75 142 3.570 0.675 2.986 - 4TET O8 143 3.546 0.777 3.072 - 4TET C76 144 3.512 0.901 2.999 - 4TET C77 145 3.476 0.645 2.889 - 4TET C78 146 3.497 0.538 2.801 - 4TET C79 147 3.832 0.407 2.935 - 4TET C80 148 3.959 0.464 2.949 - 4TET C81 149 4.073 0.384 2.948 - 4TET C82 150 4.060 0.245 2.937 - 4TET C83 151 3.937 0.187 2.938 - 4TET C84 152 3.821 0.267 2.937 - 4TET C85 153 3.921 0.038 2.908 - 4TET N4 154 3.920 0.021 2.767 - 4TET C86 155 3.786 -0.026 2.956 - 4TET C87 156 3.741 0.340 2.637 - 4TET C88 157 3.772 0.228 2.561 - 4TET H58 158 3.487 0.057 2.612 - 4TET H59 159 3.451 0.229 2.782 - 4TET H60 160 3.746 0.610 3.088 - 4TET H61 161 3.410 0.894 2.958 - 4TET H62 162 3.583 0.921 2.917 - 4TET H63 163 3.511 0.980 3.074 - 4TET H64 164 3.377 0.688 2.889 - 4TET H65 165 3.419 0.504 2.734 - 4TET H66 166 3.971 0.571 2.954 - 4TET H67 167 4.167 0.437 2.945 - 4TET H68 168 4.149 0.184 2.937 - 4TET H69 169 3.721 0.222 2.942 - 4TET H70 170 4.005 -0.016 2.952 - 4TET H71 171 3.852 0.078 2.718 - 4TET H72 172 3.782 -0.011 3.064 - 4TET H73 173 3.783 -0.134 2.942 - 4TET H74 174 3.698 0.014 2.904 - 4TET H75 175 3.815 0.418 2.631 - 4TET H76 176 3.866 0.237 2.509 - 5CAP C89 177 3.889 0.851 3.187 - 5CAP O9 178 3.875 0.926 3.063 - 5CAP H77 179 3.978 0.881 3.242 - 5CAP H78 180 3.893 0.743 3.171 - 5CAP H79 181 3.794 0.871 3.239 - 6CAP C90 182 4.292 -0.108 2.560 - 6CAP C91 183 4.274 -0.041 2.700 - 6CAP C92 184 4.327 0.109 2.695 - 6CAP C93 185 4.366 -0.123 2.794 - 6CAP O10 186 4.144 -0.054 2.761 - 6CAP C94 187 4.037 0.012 2.700 - 6CAP O11 188 4.030 0.057 2.586 - 6CAP H80 189 4.247 -0.206 2.551 - 6CAP H81 190 4.395 -0.121 2.529 - 6CAP H82 191 4.246 -0.048 2.481 - 6CAP H83 192 4.435 0.117 2.684 - 6CAP H84 193 4.303 0.159 2.789 - 6CAP H85 194 4.278 0.160 2.610 - 6CAP H86 195 4.332 -0.223 2.824 - 6CAP H87 196 4.464 -0.126 2.746 - 6CAP H88 197 4.381 -0.068 2.887 - 4.32868 4.32868 4.32868 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 91800.0 - 197 - 1TET C1 1 4.034 1.673 2.416 - 1TET O1 2 4.065 1.783 2.465 - 1TET C2 3 3.930 1.596 2.483 - 1TET C3 4 3.875 1.482 2.430 - 1TET C4 5 3.768 1.415 2.491 - 1TET C5 6 3.709 1.463 2.612 - 1TET C6 7 3.611 1.376 2.686 - 1TET C7 8 3.628 1.236 2.712 - 1TET C8 9 3.541 1.165 2.795 - 1TET C9 10 3.433 1.234 2.852 - 1TET O2 11 3.334 1.175 2.924 - 1TET C10 12 3.325 1.032 2.927 - 1TET C11 13 3.421 1.373 2.833 - 1TET C12 14 3.505 1.438 2.746 - 1TET C13 15 3.744 1.159 2.664 - 1TET C14 16 3.875 1.204 2.690 - 1TET C15 17 3.982 1.117 2.652 - 1TET C16 18 3.964 0.993 2.597 - 1TET C17 19 3.832 0.944 2.575 - 1TET C18 20 3.723 1.032 2.605 - 1TET C19 21 3.821 0.800 2.538 - 1TET N1 22 3.714 0.783 2.442 - 1TET C20 23 3.785 0.717 2.660 - 1TET C21 24 3.757 1.586 2.658 - 1TET C22 25 3.870 1.651 2.600 - 1TET H1 26 3.916 1.440 2.339 - 1TET H2 27 3.729 1.323 2.448 - 1TET H3 28 3.555 1.058 2.809 - 1TET H4 29 3.232 1.003 2.976 - 1TET H5 30 3.413 0.987 2.975 - 1TET H6 31 3.318 0.993 2.825 - 1TET H7 32 3.343 1.425 2.888 - 1TET H8 33 3.480 1.543 2.728 - 1TET H9 34 3.903 1.295 2.740 - 1TET H10 35 4.084 1.152 2.671 - 1TET H11 36 4.051 0.931 2.579 - 1TET H12 37 3.623 0.997 2.581 - 1TET H13 38 3.917 0.763 2.498 - 1TET H14 39 3.624 0.819 2.475 - 1TET H15 40 3.683 0.736 2.695 - 1TET H16 41 3.856 0.739 2.740 - 1TET H17 42 3.803 0.612 2.637 - 1TET H18 43 3.718 1.607 2.757 - 1TET H19 44 3.902 1.742 2.649 - 2TET C23 45 3.729 0.745 2.311 - 2TET O3 46 3.840 0.720 2.259 - 2TET C24 47 3.611 0.728 2.217 - 2TET C25 48 3.486 0.774 2.249 - 2TET C26 49 3.380 0.758 2.160 - 2TET C27 50 3.393 0.685 2.040 - 2TET C28 51 3.280 0.671 1.950 - 2TET C29 52 3.147 0.632 1.985 - 2TET C30 53 3.048 0.648 1.886 - 2TET C31 54 3.076 0.706 1.760 - 2TET O4 55 2.983 0.720 1.657 - 2TET C32 56 2.849 0.692 1.690 - 2TET C33 57 3.207 0.740 1.728 - 2TET C34 58 3.306 0.719 1.819 - 2TET C35 59 3.107 0.580 2.112 - 2TET C36 60 3.000 0.639 2.179 - 2TET C37 61 2.964 0.590 2.302 - 2TET C38 62 3.047 0.493 2.365 - 2TET C39 63 3.164 0.440 2.302 - 2TET C40 64 3.188 0.486 2.169 - 2TET C41 65 3.251 0.342 2.383 - 2TET N2 66 3.379 0.327 2.320 - 2TET C42 67 3.184 0.200 2.375 - 2TET C43 68 3.521 0.641 2.004 - 2TET C44 69 3.630 0.657 2.094 - 2TET H20 70 3.471 0.821 2.346 - 2TET H21 71 3.281 0.793 2.189 - 2TET H22 72 2.949 0.608 1.905 - 2TET H23 73 2.807 0.755 1.769 - 2TET H24 74 2.832 0.590 1.726 - 2TET H25 75 2.785 0.711 1.604 - 2TET H26 76 3.239 0.778 1.632 - 2TET H27 77 3.405 0.748 1.786 - 2TET H28 78 2.944 0.721 2.135 - 2TET H29 79 2.877 0.631 2.351 - 2TET H30 80 3.026 0.457 2.465 - 2TET H31 81 3.278 0.448 2.121 - 2TET H32 82 3.269 0.363 2.489 - 2TET H33 83 3.396 0.240 2.269 - 2TET H34 84 3.183 0.162 2.271 - 2TET H35 85 3.081 0.208 2.411 - 2TET H36 86 3.235 0.123 2.435 - 2TET H37 87 3.529 0.588 1.909 - 2TET H38 88 3.732 0.624 2.072 - 3TET C45 89 3.486 0.407 2.348 - 3TET O5 90 3.477 0.487 2.439 - 3TET C46 91 3.616 0.388 2.285 - 3TET C47 92 3.744 0.412 2.347 - 3TET C48 93 3.865 0.394 2.282 - 3TET C49 94 3.872 0.345 2.147 - 3TET C50 95 3.999 0.335 2.075 - 3TET C51 96 4.040 0.220 2.009 - 3TET C52 97 4.154 0.222 1.930 - 3TET C53 98 4.239 0.327 1.920 - 3TET O6 99 4.360 0.310 1.850 - 3TET C54 100 4.445 0.421 1.812 - 3TET C55 101 4.211 0.439 2.001 - 3TET C56 102 4.083 0.445 2.068 - 3TET C57 103 3.961 0.089 2.006 - 3TET C58 104 3.944 0.018 1.886 - 3TET C59 105 3.874 -0.105 1.883 - 3TET C60 106 3.821 -0.156 1.996 - 3TET C61 107 3.834 -0.085 2.122 - 3TET C62 108 3.909 0.034 2.123 - 3TET C63 109 3.767 -0.140 2.246 - 3TET N3 110 3.762 -0.042 2.350 - 3TET C64 111 3.857 -0.258 2.299 - 3TET C65 112 3.750 0.325 2.079 - 3TET C66 113 3.626 0.340 2.151 - 3TET H39 114 3.742 0.448 2.450 - 3TET H40 115 3.960 0.424 2.324 - 3TET H41 116 4.186 0.128 1.883 - 3TET H42 117 4.507 0.447 1.899 - 3TET H43 118 4.382 0.501 1.773 - 3TET H44 119 4.507 0.383 1.731 - 3TET H45 120 4.279 0.523 2.011 - 3TET H46 121 4.050 0.533 2.123 - 3TET H47 122 3.974 0.055 1.788 - 3TET H48 123 3.868 -0.157 1.788 - 3TET H49 124 3.766 -0.248 1.987 - 3TET H50 125 3.928 0.089 2.214 - 3TET H51 126 3.665 -0.175 2.226 - 3TET H52 127 3.832 -0.052 2.424 - 3TET H53 128 3.799 -0.323 2.364 - 3TET H54 129 3.944 -0.219 2.353 - 3TET H55 130 3.881 -0.320 2.212 - 3TET H56 131 3.735 0.288 1.979 - 3TET H57 132 3.533 0.323 2.097 - 4TET C67 133 3.660 0.045 2.374 - 4TET O7 134 3.566 0.049 2.294 - 4TET C68 135 3.660 0.109 2.505 - 4TET C69 136 3.538 0.160 2.557 - 4TET C70 137 3.535 0.250 2.662 - 4TET C71 138 3.658 0.287 2.720 - 4TET C72 139 3.664 0.377 2.838 - 4TET C73 140 3.743 0.354 2.954 - 4TET C74 141 3.727 0.443 3.061 - 4TET C75 142 3.647 0.555 3.055 - 4TET O8 143 3.643 0.649 3.161 - 4TET C76 144 3.752 0.655 3.256 - 4TET C77 145 3.570 0.572 2.946 - 4TET C78 146 3.580 0.487 2.836 - 4TET C79 147 3.831 0.240 2.976 - 4TET C80 148 3.962 0.266 3.023 - 4TET C81 149 4.045 0.157 3.049 - 4TET C82 150 4.001 0.025 3.022 - 4TET C83 151 3.869 0.001 2.981 - 4TET C84 152 3.784 0.110 2.954 - 4TET C85 153 3.835 -0.136 2.954 - 4TET N4 154 3.816 -0.150 2.809 - 4TET C86 155 3.701 -0.175 3.017 - 4TET C87 156 3.781 0.230 2.675 - 4TET C88 157 3.783 0.145 2.568 - 4TET H58 158 3.446 0.122 2.512 - 4TET H59 159 3.445 0.301 2.695 - 4TET H60 160 3.774 0.413 3.155 - 4TET H61 161 3.785 0.759 3.261 - 4TET H62 162 3.838 0.594 3.224 - 4TET H63 163 3.713 0.610 3.347 - 4TET H64 164 3.506 0.660 2.929 - 4TET H65 165 3.509 0.505 2.756 - 4TET H66 166 3.999 0.366 3.041 - 4TET H67 167 4.140 0.170 3.099 - 4TET H68 168 4.067 -0.059 3.043 - 4TET H69 169 3.684 0.091 2.916 - 4TET H70 170 3.916 -0.203 2.982 - 4TET H71 171 3.745 -0.090 2.765 - 4TET H72 172 3.691 -0.160 3.126 - 4TET H73 173 3.681 -0.281 3.000 - 4TET H74 174 3.622 -0.120 2.965 - 4TET H75 175 3.872 0.260 2.727 - 4TET H76 176 3.875 0.121 2.517 - 5CAP C89 177 4.177 1.690 2.222 - 5CAP O9 178 4.072 1.621 2.295 - 5CAP H77 179 4.272 1.677 2.276 - 5CAP H78 180 4.168 1.798 2.214 - 5CAP H79 181 4.184 1.656 2.118 - 6CAP C90 182 4.266 -0.277 2.791 - 6CAP C91 183 4.165 -0.202 2.702 - 6CAP C92 184 4.175 -0.253 2.557 - 6CAP C93 185 4.200 -0.050 2.711 - 6CAP O10 186 4.032 -0.222 2.763 - 6CAP C94 187 3.921 -0.165 2.720 - 6CAP O11 188 3.898 -0.142 2.599 - 6CAP H80 189 4.237 -0.381 2.809 - 6CAP H81 190 4.274 -0.229 2.890 - 6CAP H82 191 4.361 -0.281 2.736 - 6CAP H83 192 4.125 -0.191 2.483 - 6CAP H84 193 4.129 -0.352 2.550 - 6CAP H85 194 4.280 -0.262 2.527 - 6CAP H86 195 4.186 -0.013 2.812 - 6CAP H87 196 4.302 -0.031 2.678 - 6CAP H88 197 4.127 0.009 2.654 - 4.34189 4.34189 4.34189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92000.0 - 197 - 1TET C1 1 4.060 1.478 2.191 - 1TET O1 2 4.133 1.575 2.201 - 1TET C2 3 3.960 1.454 2.298 - 1TET C3 4 3.889 1.332 2.305 - 1TET C4 5 3.804 1.299 2.412 - 1TET C5 6 3.770 1.395 2.506 - 1TET C6 7 3.668 1.365 2.620 - 1TET C7 8 3.668 1.244 2.689 - 1TET C8 9 3.579 1.222 2.793 - 1TET C9 10 3.488 1.321 2.825 - 1TET O2 11 3.408 1.282 2.933 - 1TET C10 12 3.337 1.387 3.002 - 1TET C11 13 3.482 1.442 2.756 - 1TET C12 14 3.569 1.462 2.654 - 1TET C13 15 3.771 1.136 2.675 - 1TET C14 16 3.911 1.164 2.685 - 1TET C15 17 4.013 1.065 2.679 - 1TET C16 18 3.972 0.934 2.645 - 1TET C17 19 3.839 0.903 2.631 - 1TET C18 20 3.740 1.004 2.651 - 1TET C19 21 3.792 0.762 2.592 - 1TET N1 22 3.690 0.759 2.483 - 1TET C20 23 3.741 0.678 2.708 - 1TET C21 24 3.824 1.523 2.497 - 1TET C22 25 3.924 1.551 2.401 - 1TET H1 26 3.910 1.256 2.231 - 1TET H2 27 3.756 1.202 2.419 - 1TET H3 28 3.578 1.127 2.847 - 1TET H4 29 3.250 1.428 2.951 - 1TET H5 30 3.401 1.473 3.025 - 1TET H6 31 3.309 1.342 3.099 - 1TET H7 32 3.416 1.524 2.782 - 1TET H8 33 3.561 1.558 2.604 - 1TET H9 34 3.943 1.268 2.698 - 1TET H10 35 4.116 1.095 2.690 - 1TET H11 36 4.035 0.848 2.626 - 1TET H12 37 3.637 0.974 2.639 - 1TET H13 38 3.888 0.724 2.555 - 1TET H14 39 3.598 0.724 2.512 - 1TET H15 40 3.653 0.724 2.754 - 1TET H16 41 3.821 0.678 2.782 - 1TET H17 42 3.723 0.572 2.684 - 1TET H18 43 3.796 1.598 2.571 - 1TET H19 44 3.965 1.652 2.400 - 2TET C23 45 3.726 0.758 2.355 - 2TET O3 46 3.840 0.774 2.315 - 2TET C24 47 3.609 0.748 2.263 - 2TET C25 48 3.476 0.782 2.294 - 2TET C26 49 3.369 0.767 2.206 - 2TET C27 50 3.393 0.711 2.084 - 2TET C28 51 3.285 0.692 1.980 - 2TET C29 52 3.163 0.635 2.014 - 2TET C30 53 3.067 0.602 1.919 - 2TET C31 54 3.088 0.636 1.783 - 2TET O4 55 2.984 0.620 1.690 - 2TET C32 56 3.007 0.650 1.549 - 2TET C33 57 3.204 0.699 1.748 - 2TET C34 58 3.309 0.716 1.840 - 2TET C35 59 3.129 0.596 2.157 - 2TET C36 60 3.019 0.655 2.214 - 2TET C37 61 2.973 0.615 2.336 - 2TET C38 62 3.042 0.513 2.406 - 2TET C39 63 3.160 0.465 2.350 - 2TET C40 64 3.205 0.502 2.225 - 2TET C41 65 3.235 0.359 2.429 - 2TET N2 66 3.370 0.340 2.377 - 2TET C42 67 3.164 0.226 2.449 - 2TET C43 68 3.522 0.667 2.052 - 2TET C44 69 3.629 0.681 2.140 - 2TET H20 70 3.459 0.834 2.388 - 2TET H21 71 3.268 0.793 2.237 - 2TET H22 72 2.976 0.549 1.947 - 2TET H23 73 2.913 0.614 1.504 - 2TET H24 74 3.087 0.587 1.512 - 2TET H25 75 3.022 0.756 1.525 - 2TET H26 76 3.222 0.727 1.645 - 2TET H27 77 3.406 0.753 1.806 - 2TET H28 78 2.969 0.736 2.161 - 2TET H29 79 2.882 0.658 2.376 - 2TET H30 80 3.014 0.475 2.503 - 2TET H31 81 3.296 0.462 2.184 - 2TET H32 82 3.245 0.401 2.530 - 2TET H33 83 3.384 0.267 2.308 - 2TET H34 84 3.170 0.176 2.351 - 2TET H35 85 3.056 0.232 2.467 - 2TET H36 86 3.216 0.179 2.532 - 2TET H37 87 3.542 0.615 1.959 - 2TET H38 88 3.726 0.653 2.105 - 3TET C45 89 3.483 0.421 2.407 - 3TET O5 90 3.475 0.516 2.486 - 3TET C46 91 3.614 0.395 2.335 - 3TET C47 92 3.732 0.439 2.385 - 3TET C48 93 3.851 0.428 2.310 - 3TET C49 94 3.853 0.368 2.188 - 3TET C50 95 3.977 0.361 2.104 - 3TET C51 96 4.007 0.262 2.009 - 3TET C52 97 4.103 0.285 1.911 - 3TET C53 98 4.182 0.401 1.917 - 3TET O6 99 4.272 0.416 1.815 - 3TET C54 100 4.349 0.532 1.809 - 3TET C55 101 4.163 0.493 2.014 - 3TET C56 102 4.063 0.470 2.111 - 3TET C57 103 3.950 0.124 2.002 - 3TET C58 104 3.926 0.050 1.879 - 3TET C59 105 3.867 -0.076 1.888 - 3TET C60 106 3.847 -0.142 2.012 - 3TET C61 107 3.871 -0.074 2.130 - 3TET C62 108 3.917 0.062 2.123 - 3TET C63 109 3.841 -0.149 2.260 - 3TET N3 110 3.816 -0.062 2.373 - 3TET C64 111 3.947 -0.248 2.300 - 3TET C65 112 3.729 0.311 2.146 - 3TET C66 113 3.613 0.326 2.213 - 3TET H39 114 3.731 0.485 2.483 - 3TET H40 115 3.944 0.463 2.354 - 3TET H41 116 4.126 0.221 1.827 - 3TET H42 117 4.288 0.624 1.805 - 3TET H43 118 4.416 0.527 1.723 - 3TET H44 119 4.414 0.533 1.898 - 3TET H45 120 4.224 0.583 2.021 - 3TET H46 121 4.046 0.543 2.191 - 3TET H47 122 3.956 0.087 1.781 - 3TET H48 123 3.843 -0.132 1.798 - 3TET H49 124 3.815 -0.245 2.014 - 3TET H50 125 3.924 0.119 2.216 - 3TET H51 126 3.745 -0.196 2.239 - 3TET H52 127 3.889 -0.040 2.440 - 3TET H53 128 4.039 -0.208 2.344 - 3TET H54 129 3.983 -0.303 2.213 - 3TET H55 130 3.903 -0.317 2.373 - 3TET H56 131 3.727 0.258 2.051 - 3TET H57 132 3.518 0.294 2.173 - 4TET C67 133 3.694 0.005 2.404 - 4TET O7 134 3.602 -0.018 2.328 - 4TET C68 135 3.675 0.084 2.520 - 4TET C69 136 3.550 0.104 2.570 - 4TET C70 137 3.523 0.186 2.681 - 4TET C71 138 3.635 0.253 2.740 - 4TET C72 139 3.608 0.338 2.852 - 4TET C73 140 3.690 0.335 2.970 - 4TET C74 141 3.660 0.427 3.080 - 4TET C75 142 3.551 0.517 3.076 - 4TET O8 143 3.534 0.599 3.180 - 4TET C76 144 3.396 0.625 3.214 - 4TET C77 145 3.483 0.524 2.956 - 4TET C78 146 3.506 0.434 2.849 - 4TET C79 147 3.804 0.247 2.984 - 4TET C80 148 3.927 0.295 3.019 - 4TET C81 149 4.033 0.207 3.037 - 4TET C82 150 4.016 0.070 3.022 - 4TET C83 151 3.893 0.023 2.986 - 4TET C84 152 3.787 0.110 2.969 - 4TET C85 153 3.871 -0.123 2.957 - 4TET N4 154 3.854 -0.135 2.811 - 4TET C86 155 3.753 -0.186 3.034 - 4TET C87 156 3.760 0.249 2.683 - 4TET C88 157 3.786 0.159 2.575 - 4TET H58 158 3.470 0.050 2.519 - 4TET H59 159 3.426 0.202 2.723 - 4TET H60 160 3.713 0.417 3.174 - 4TET H61 161 3.380 0.585 3.315 - 4TET H62 162 3.328 0.568 3.151 - 4TET H63 163 3.365 0.729 3.209 - 4TET H64 164 3.406 0.601 2.950 - 4TET H65 165 3.447 0.440 2.758 - 4TET H66 166 3.942 0.403 3.021 - 4TET H67 167 4.135 0.242 3.056 - 4TET H68 168 4.103 0.006 3.039 - 4TET H69 169 3.692 0.066 2.945 - 4TET H70 170 3.962 -0.172 2.993 - 4TET H71 171 3.777 -0.089 2.764 - 4TET H72 172 3.769 -0.191 3.141 - 4TET H73 173 3.745 -0.290 3.002 - 4TET H74 174 3.657 -0.135 3.027 - 4TET H75 175 3.838 0.314 2.722 - 4TET H76 176 3.886 0.133 2.541 - 5CAP C89 177 4.170 1.406 1.994 - 5CAP O9 178 4.064 1.392 2.087 - 5CAP H77 179 4.182 1.311 1.940 - 5CAP H78 180 4.264 1.407 2.051 - 5CAP H79 181 4.155 1.487 1.924 - 6CAP C90 182 4.309 -0.206 2.837 - 6CAP C91 183 4.202 -0.171 2.733 - 6CAP C92 184 4.228 -0.244 2.606 - 6CAP C93 185 4.209 -0.017 2.707 - 6CAP O10 186 4.076 -0.209 2.789 - 6CAP C94 187 3.961 -0.164 2.731 - 6CAP O11 188 3.943 -0.150 2.611 - 6CAP H80 189 4.301 -0.314 2.859 - 6CAP H81 190 4.294 -0.144 2.927 - 6CAP H82 191 4.410 -0.180 2.806 - 6CAP H83 192 4.164 -0.205 2.526 - 6CAP H84 193 4.209 -0.350 2.621 - 6CAP H85 194 4.333 -0.230 2.580 - 6CAP H86 195 4.200 0.048 2.795 - 6CAP H87 196 4.308 0.005 2.665 - 6CAP H88 197 4.131 0.016 2.639 - 4.32139 4.32139 4.32139 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92200.0 - 197 - 1TET C1 1 4.103 1.544 2.323 - 1TET O1 2 4.147 1.657 2.333 - 1TET C2 3 3.993 1.501 2.409 - 1TET C3 4 3.915 1.390 2.371 - 1TET C4 5 3.813 1.339 2.452 - 1TET C5 6 3.779 1.409 2.573 - 1TET C6 7 3.677 1.348 2.663 - 1TET C7 8 3.680 1.212 2.707 - 1TET C8 9 3.570 1.180 2.790 - 1TET C9 10 3.470 1.265 2.835 - 1TET O2 11 3.358 1.227 2.905 - 1TET C10 12 3.327 1.086 2.924 - 1TET C11 13 3.481 1.397 2.798 - 1TET C12 14 3.579 1.433 2.714 - 1TET C13 15 3.782 1.101 2.674 - 1TET C14 16 3.921 1.122 2.684 - 1TET C15 17 4.009 1.019 2.658 - 1TET C16 18 3.965 0.892 2.617 - 1TET C17 19 3.827 0.870 2.598 - 1TET C18 20 3.740 0.973 2.631 - 1TET C19 21 3.778 0.734 2.547 - 1TET N1 22 3.673 0.763 2.447 - 1TET C20 23 3.727 0.655 2.661 - 1TET C21 24 3.851 1.522 2.611 - 1TET C22 25 3.952 1.575 2.523 - 1TET H1 26 3.925 1.323 2.286 - 1TET H2 27 3.759 1.248 2.425 - 1TET H3 28 3.566 1.079 2.828 - 1TET H4 29 3.310 1.031 2.830 - 1TET H5 30 3.230 1.084 2.976 - 1TET H6 31 3.408 1.038 2.979 - 1TET H7 32 3.400 1.464 2.827 - 1TET H8 33 3.577 1.537 2.681 - 1TET H9 34 3.954 1.221 2.716 - 1TET H10 35 4.115 1.038 2.669 - 1TET H11 36 4.036 0.813 2.596 - 1TET H12 37 3.635 0.946 2.628 - 1TET H13 38 3.860 0.681 2.498 - 1TET H14 39 3.578 0.732 2.462 - 1TET H15 40 3.702 0.554 2.626 - 1TET H16 41 3.636 0.689 2.711 - 1TET H17 42 3.807 0.647 2.735 - 1TET H18 43 3.831 1.576 2.703 - 1TET H19 44 4.005 1.666 2.549 - 2TET C23 45 3.700 0.753 2.310 - 2TET O3 46 3.818 0.756 2.269 - 2TET C24 47 3.591 0.762 2.216 - 2TET C25 48 3.459 0.799 2.258 - 2TET C26 49 3.348 0.786 2.181 - 2TET C27 50 3.356 0.758 2.043 - 2TET C28 51 3.236 0.725 1.958 - 2TET C29 52 3.118 0.656 2.010 - 2TET C30 53 3.015 0.626 1.919 - 2TET C31 54 3.021 0.661 1.780 - 2TET O4 55 2.920 0.625 1.689 - 2TET C32 56 2.939 0.657 1.553 - 2TET C33 57 3.131 0.738 1.738 - 2TET C34 58 3.235 0.771 1.827 - 2TET C35 59 3.106 0.609 2.148 - 2TET C36 60 3.000 0.657 2.231 - 2TET C37 61 2.978 0.599 2.355 - 2TET C38 62 3.057 0.496 2.405 - 2TET C39 63 3.164 0.453 2.332 - 2TET C40 64 3.190 0.510 2.204 - 2TET C41 65 3.245 0.340 2.380 - 2TET N2 66 3.371 0.324 2.316 - 2TET C42 67 3.160 0.212 2.386 - 2TET C43 68 3.484 0.726 1.994 - 2TET C44 69 3.602 0.725 2.079 - 2TET H20 70 3.444 0.821 2.364 - 2TET H21 71 3.253 0.807 2.228 - 2TET H22 72 2.927 0.571 1.952 - 2TET H23 73 2.944 0.763 1.531 - 2TET H24 74 2.852 0.611 1.504 - 2TET H25 75 3.032 0.616 1.512 - 2TET H26 76 3.143 0.766 1.633 - 2TET H27 77 3.309 0.842 1.792 - 2TET H28 78 2.922 0.725 2.199 - 2TET H29 79 2.885 0.627 2.402 - 2TET H30 80 3.034 0.454 2.502 - 2TET H31 81 3.272 0.472 2.144 - 2TET H32 82 3.270 0.361 2.484 - 2TET H33 83 3.371 0.278 2.226 - 2TET H34 84 3.136 0.180 2.285 - 2TET H35 85 3.070 0.225 2.447 - 2TET H36 86 3.223 0.137 2.434 - 2TET H37 87 3.502 0.696 1.891 - 2TET H38 88 3.692 0.695 2.026 - 3TET C45 89 3.491 0.387 2.356 - 3TET O5 90 3.485 0.475 2.444 - 3TET C46 91 3.609 0.377 2.271 - 3TET C47 92 3.732 0.431 2.322 - 3TET C48 93 3.849 0.434 2.246 - 3TET C49 94 3.842 0.374 2.119 - 3TET C50 95 3.966 0.371 2.033 - 3TET C51 96 4.015 0.251 1.975 - 3TET C52 97 4.142 0.267 1.913 - 3TET C53 98 4.214 0.386 1.899 - 3TET O6 99 4.341 0.376 1.859 - 3TET C54 100 4.416 0.501 1.846 - 3TET C55 101 4.150 0.503 1.949 - 3TET C56 102 4.033 0.492 2.015 - 3TET C57 103 3.957 0.119 1.991 - 3TET C58 104 3.925 0.042 1.874 - 3TET C59 105 3.852 -0.073 1.887 - 3TET C60 106 3.833 -0.122 2.018 - 3TET C61 107 3.878 -0.059 2.133 - 3TET C62 108 3.932 0.065 2.117 - 3TET C63 109 3.858 -0.131 2.263 - 3TET N3 110 3.833 -0.033 2.372 - 3TET C64 111 3.991 -0.203 2.307 - 3TET C65 112 3.728 0.311 2.075 - 3TET C66 113 3.613 0.316 2.150 - 3TET H39 114 3.732 0.478 2.420 - 3TET H40 115 3.941 0.479 2.281 - 3TET H41 116 4.194 0.179 1.876 - 3TET H42 117 4.416 0.551 1.943 - 3TET H43 118 4.367 0.564 1.770 - 3TET H44 119 4.519 0.473 1.823 - 3TET H45 120 4.197 0.600 1.939 - 3TET H46 121 3.983 0.583 2.046 - 3TET H47 122 3.934 0.077 1.772 - 3TET H48 123 3.810 -0.125 1.802 - 3TET H49 124 3.770 -0.211 2.022 - 3TET H50 125 3.943 0.128 2.205 - 3TET H51 126 3.771 -0.197 2.257 - 3TET H52 127 3.899 -0.025 2.450 - 3TET H53 128 4.078 -0.137 2.320 - 3TET H54 129 4.028 -0.270 2.229 - 3TET H55 130 3.972 -0.264 2.395 - 3TET H56 131 3.731 0.254 1.983 - 3TET H57 132 3.529 0.261 2.112 - 4TET C67 133 3.704 0.012 2.405 - 4TET O7 134 3.609 -0.037 2.342 - 4TET C68 135 3.679 0.089 2.527 - 4TET C69 136 3.544 0.111 2.571 - 4TET C70 137 3.519 0.195 2.678 - 4TET C71 138 3.618 0.269 2.750 - 4TET C72 139 3.586 0.349 2.871 - 4TET C73 140 3.666 0.361 2.983 - 4TET C74 141 3.634 0.454 3.082 - 4TET C75 142 3.526 0.539 3.066 - 4TET O8 143 3.483 0.636 3.156 - 4TET C76 144 3.579 0.692 3.243 - 4TET C77 145 3.457 0.542 2.942 - 4TET C78 146 3.485 0.444 2.850 - 4TET C79 147 3.778 0.274 3.021 - 4TET C80 148 3.906 0.322 3.051 - 4TET C81 149 4.015 0.235 3.065 - 4TET C82 150 4.002 0.097 3.050 - 4TET C83 151 3.871 0.049 3.010 - 4TET C84 152 3.765 0.138 2.994 - 4TET C85 153 3.851 -0.099 2.984 - 4TET N4 154 3.844 -0.123 2.842 - 4TET C86 155 3.733 -0.161 3.061 - 4TET C87 156 3.750 0.249 2.702 - 4TET C88 157 3.781 0.161 2.592 - 4TET H58 158 3.461 0.059 2.522 - 4TET H59 159 3.414 0.206 2.704 - 4TET H60 160 3.692 0.460 3.173 - 4TET H61 161 3.544 0.789 3.279 - 4TET H62 162 3.673 0.708 3.189 - 4TET H63 163 3.597 0.624 3.326 - 4TET H64 164 3.369 0.603 2.929 - 4TET H65 165 3.431 0.435 2.755 - 4TET H66 166 3.927 0.429 3.051 - 4TET H67 167 4.101 0.293 3.099 - 4TET H68 168 4.086 0.029 3.058 - 4TET H69 169 3.669 0.111 2.953 - 4TET H70 170 3.932 -0.157 3.028 - 4TET H71 171 3.756 -0.104 2.795 - 4TET H72 172 3.717 -0.264 3.026 - 4TET H73 173 3.641 -0.104 3.041 - 4TET H74 174 3.753 -0.163 3.167 - 4TET H75 175 3.831 0.306 2.745 - 4TET H76 176 3.884 0.156 2.556 - 5CAP C89 177 4.243 1.491 2.142 - 5CAP O9 178 4.164 1.450 2.253 - 5CAP H77 179 4.180 1.494 2.052 - 5CAP H78 180 4.320 1.418 2.117 - 5CAP H79 181 4.296 1.585 2.162 - 6CAP C90 182 4.319 -0.142 2.851 - 6CAP C91 183 4.207 -0.159 2.751 - 6CAP C92 184 4.219 -0.300 2.690 - 6CAP C93 185 4.237 -0.059 2.634 - 6CAP O10 186 4.081 -0.135 2.817 - 6CAP C94 187 3.957 -0.131 2.759 - 6CAP O11 188 3.933 -0.136 2.643 - 6CAP H80 189 4.291 -0.201 2.940 - 6CAP H81 190 4.331 -0.038 2.882 - 6CAP H82 191 4.414 -0.183 2.816 - 6CAP H83 192 4.171 -0.306 2.592 - 6CAP H84 193 4.175 -0.373 2.761 - 6CAP H85 194 4.321 -0.327 2.663 - 6CAP H86 195 4.284 0.032 2.670 - 6CAP H87 196 4.306 -0.098 2.558 - 6CAP H88 197 4.144 -0.033 2.583 - 4.32576 4.32576 4.32576 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92400.0 - 197 - 1TET C1 1 4.166 1.539 2.414 - 1TET O1 2 4.177 1.662 2.416 - 1TET C2 3 4.044 1.491 2.470 - 1TET C3 4 3.996 1.366 2.421 - 1TET C4 5 3.874 1.313 2.476 - 1TET C5 6 3.808 1.382 2.581 - 1TET C6 7 3.680 1.335 2.628 - 1TET C7 8 3.658 1.205 2.674 - 1TET C8 9 3.525 1.163 2.705 - 1TET C9 10 3.410 1.246 2.701 - 1TET O2 11 3.289 1.193 2.742 - 1TET C10 12 3.185 1.293 2.755 - 1TET C11 13 3.435 1.381 2.659 - 1TET C12 14 3.572 1.425 2.632 - 1TET C13 15 3.771 1.104 2.689 - 1TET C14 16 3.889 1.134 2.749 - 1TET C15 17 3.992 1.036 2.765 - 1TET C16 18 3.965 0.904 2.723 - 1TET C17 19 3.851 0.872 2.646 - 1TET C18 20 3.751 0.976 2.639 - 1TET C19 21 3.824 0.726 2.604 - 1TET N1 22 3.722 0.722 2.501 - 1TET C20 23 3.780 0.639 2.719 - 1TET C21 24 3.864 1.499 2.622 - 1TET C22 25 3.971 1.558 2.565 - 1TET H1 26 4.051 1.304 2.350 - 1TET H2 27 3.834 1.220 2.436 - 1TET H3 28 3.509 1.060 2.735 - 1TET H4 29 3.168 1.351 2.663 - 1TET H5 30 3.201 1.353 2.844 - 1TET H6 31 3.094 1.237 2.782 - 1TET H7 32 3.354 1.452 2.655 - 1TET H8 33 3.590 1.525 2.596 - 1TET H9 34 3.918 1.230 2.791 - 1TET H10 35 4.081 1.058 2.822 - 1TET H11 36 4.038 0.825 2.735 - 1TET H12 37 3.657 0.956 2.589 - 1TET H13 38 3.921 0.692 2.567 - 1TET H14 39 3.626 0.705 2.529 - 1TET H15 40 3.688 0.676 2.761 - 1TET H16 41 3.856 0.649 2.797 - 1TET H17 42 3.771 0.532 2.692 - 1TET H18 43 3.811 1.548 2.703 - 1TET H19 44 3.996 1.657 2.602 - 2TET C23 45 3.747 0.735 2.366 - 2TET O3 46 3.862 0.762 2.332 - 2TET C24 47 3.638 0.722 2.266 - 2TET C25 48 3.504 0.758 2.299 - 2TET C26 49 3.403 0.740 2.210 - 2TET C27 50 3.428 0.687 2.079 - 2TET C28 51 3.317 0.685 1.979 - 2TET C29 52 3.183 0.650 2.010 - 2TET C30 53 3.092 0.633 1.901 - 2TET C31 54 3.131 0.661 1.766 - 2TET O4 55 3.033 0.633 1.672 - 2TET C32 56 3.067 0.644 1.532 - 2TET C33 57 3.260 0.711 1.741 - 2TET C34 58 3.351 0.725 1.848 - 2TET C35 59 3.128 0.598 2.143 - 2TET C36 60 3.014 0.646 2.196 - 2TET C37 61 2.973 0.613 2.322 - 2TET C38 62 3.047 0.521 2.396 - 2TET C39 63 3.158 0.455 2.341 - 2TET C40 64 3.196 0.493 2.208 - 2TET C41 65 3.232 0.354 2.422 - 2TET N2 66 3.369 0.336 2.373 - 2TET C42 67 3.160 0.219 2.418 - 2TET C43 68 3.561 0.658 2.049 - 2TET C44 69 3.664 0.673 2.138 - 2TET H20 70 3.479 0.802 2.395 - 2TET H21 71 3.309 0.779 2.250 - 2TET H22 72 2.989 0.610 1.917 - 2TET H23 73 3.145 0.571 1.505 - 2TET H24 74 3.089 0.744 1.494 - 2TET H25 75 2.984 0.608 1.470 - 2TET H26 76 3.296 0.731 1.641 - 2TET H27 77 3.450 0.761 1.819 - 2TET H28 78 2.968 0.719 2.131 - 2TET H29 79 2.883 0.657 2.366 - 2TET H30 80 3.018 0.499 2.499 - 2TET H31 81 3.275 0.438 2.158 - 2TET H32 82 3.239 0.379 2.528 - 2TET H33 83 3.387 0.257 2.311 - 2TET H34 84 3.156 0.181 2.316 - 2TET H35 85 3.056 0.227 2.450 - 2TET H36 86 3.209 0.145 2.483 - 2TET H37 87 3.585 0.620 1.951 - 2TET H38 88 3.769 0.651 2.116 - 3TET C45 89 3.479 0.402 2.407 - 3TET O5 90 3.474 0.487 2.499 - 3TET C46 91 3.606 0.376 2.335 - 3TET C47 92 3.730 0.405 2.395 - 3TET C48 93 3.843 0.395 2.315 - 3TET C49 94 3.840 0.367 2.179 - 3TET C50 95 3.962 0.371 2.101 - 3TET C51 96 4.011 0.268 2.017 - 3TET C52 97 4.119 0.291 1.940 - 3TET C53 98 4.190 0.416 1.948 - 3TET O6 99 4.296 0.452 1.871 - 3TET C54 100 4.351 0.362 1.773 - 3TET C55 101 4.145 0.513 2.036 - 3TET C56 102 4.032 0.494 2.116 - 3TET C57 103 3.954 0.128 2.009 - 3TET C58 104 3.954 0.063 1.880 - 3TET C59 105 3.903 -0.070 1.874 - 3TET C60 106 3.847 -0.126 1.985 - 3TET C61 107 3.846 -0.067 2.110 - 3TET C62 108 3.904 0.063 2.117 - 3TET C63 109 3.784 -0.138 2.235 - 3TET N3 110 3.764 -0.051 2.351 - 3TET C64 111 3.879 -0.240 2.285 - 3TET C65 112 3.715 0.328 2.123 - 3TET C66 113 3.597 0.335 2.199 - 3TET H39 114 3.734 0.437 2.498 - 3TET H40 115 3.940 0.403 2.363 - 3TET H41 116 4.149 0.213 1.870 - 3TET H42 117 4.421 0.421 1.714 - 3TET H43 118 4.276 0.331 1.699 - 3TET H44 119 4.393 0.275 1.823 - 3TET H45 120 4.199 0.607 2.048 - 3TET H46 121 4.002 0.576 2.179 - 3TET H47 122 3.983 0.121 1.794 - 3TET H48 123 3.900 -0.112 1.774 - 3TET H49 124 3.805 -0.225 1.978 - 3TET H50 125 3.916 0.111 2.214 - 3TET H51 126 3.689 -0.185 2.209 - 3TET H52 127 3.821 -0.072 2.433 - 3TET H53 128 3.977 -0.200 2.315 - 3TET H54 129 3.881 -0.316 2.206 - 3TET H55 130 3.835 -0.287 2.373 - 3TET H56 131 3.711 0.285 2.023 - 3TET H57 132 3.505 0.311 2.146 - 4TET C67 133 3.643 0.005 2.380 - 4TET O7 134 3.555 -0.004 2.297 - 4TET C68 135 3.623 0.075 2.509 - 4TET C69 136 3.494 0.093 2.568 - 4TET C70 137 3.486 0.157 2.687 - 4TET C71 138 3.594 0.218 2.749 - 4TET C72 139 3.572 0.307 2.871 - 4TET C73 140 3.669 0.327 2.981 - 4TET C74 141 3.639 0.428 3.069 - 4TET C75 142 3.523 0.500 3.071 - 4TET O8 143 3.512 0.596 3.174 - 4TET C76 144 3.386 0.668 3.192 - 4TET C77 145 3.431 0.481 2.965 - 4TET C78 146 3.457 0.386 2.872 - 4TET C79 147 3.794 0.243 3.000 - 4TET C80 148 3.912 0.304 3.043 - 4TET C81 149 4.026 0.227 3.072 - 4TET C82 150 4.025 0.094 3.041 - 4TET C83 151 3.911 0.029 2.994 - 4TET C84 152 3.790 0.106 2.975 - 4TET C85 153 3.909 -0.121 2.977 - 4TET N4 154 3.876 -0.158 2.839 - 4TET C86 155 3.811 -0.193 3.066 - 4TET C87 156 3.715 0.215 2.683 - 4TET C88 157 3.735 0.137 2.576 - 4TET H58 158 3.407 0.064 2.508 - 4TET H59 159 3.384 0.169 2.725 - 4TET H60 160 3.713 0.453 3.146 - 4TET H61 161 3.386 0.726 3.284 - 4TET H62 162 3.305 0.595 3.195 - 4TET H63 163 3.360 0.721 3.099 - 4TET H64 164 3.342 0.545 2.961 - 4TET H65 165 3.377 0.381 2.797 - 4TET H66 166 3.915 0.410 3.065 - 4TET H67 167 4.112 0.271 3.120 - 4TET H68 168 4.115 0.035 3.057 - 4TET H69 169 3.704 0.051 2.937 - 4TET H70 170 4.005 -0.169 2.999 - 4TET H71 171 3.776 -0.159 2.817 - 4TET H72 172 3.837 -0.180 3.171 - 4TET H73 173 3.813 -0.301 3.045 - 4TET H74 174 3.712 -0.153 3.047 - 4TET H75 175 3.797 0.274 2.722 - 4TET H76 176 3.837 0.128 2.539 - 5CAP C89 177 4.355 1.499 2.276 - 5CAP O9 178 4.255 1.452 2.359 - 5CAP H77 179 4.310 1.565 2.201 - 5CAP H78 180 4.408 1.419 2.223 - 5CAP H79 181 4.435 1.554 2.326 - 6CAP C90 182 4.304 -0.028 2.711 - 6CAP C91 183 4.168 -0.040 2.643 - 6CAP C92 184 4.192 -0.132 2.514 - 6CAP C93 185 4.123 0.102 2.598 - 6CAP O10 186 4.086 -0.097 2.746 - 6CAP C94 187 3.952 -0.129 2.727 - 6CAP O11 188 3.890 -0.131 2.624 - 6CAP H80 189 4.350 -0.127 2.723 - 6CAP H81 190 4.291 0.006 2.814 - 6CAP H82 191 4.381 0.034 2.664 - 6CAP H83 192 4.100 -0.133 2.454 - 6CAP H84 193 4.211 -0.237 2.536 - 6CAP H85 194 4.266 -0.084 2.452 - 6CAP H86 195 4.082 0.147 2.689 - 6CAP H87 196 4.215 0.155 2.570 - 6CAP H88 197 4.051 0.098 2.516 - 4.32147 4.32147 4.32147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 93000.0 - 197 - 1TET C1 1 4.029 1.622 2.180 - 1TET O1 2 4.059 1.739 2.211 - 1TET C2 3 3.918 1.555 2.258 - 1TET C3 4 3.881 1.424 2.244 - 1TET C4 5 3.789 1.359 2.329 - 1TET C5 6 3.718 1.433 2.418 - 1TET C6 7 3.610 1.367 2.510 - 1TET C7 8 3.634 1.248 2.581 - 1TET C8 9 3.526 1.197 2.648 - 1TET C9 10 3.407 1.261 2.674 - 1TET O2 11 3.316 1.204 2.761 - 1TET C10 12 3.177 1.207 2.718 - 1TET C11 13 3.388 1.385 2.612 - 1TET C12 14 3.491 1.436 2.530 - 1TET C13 15 3.767 1.180 2.586 - 1TET C14 16 3.880 1.240 2.634 - 1TET C15 17 3.998 1.172 2.640 - 1TET C16 18 4.004 1.034 2.609 - 1TET C17 19 3.890 0.971 2.568 - 1TET C18 20 3.775 1.051 2.555 - 1TET C19 21 3.877 0.818 2.553 - 1TET N1 22 3.776 0.771 2.459 - 1TET C20 23 3.824 0.760 2.680 - 1TET C21 24 3.746 1.570 2.427 - 1TET C22 25 3.852 1.626 2.357 - 1TET H1 26 3.923 1.356 2.170 - 1TET H2 27 3.770 1.253 2.316 - 1TET H3 28 3.522 1.101 2.701 - 1TET H4 29 3.125 1.115 2.747 - 1TET H5 30 3.159 1.215 2.610 - 1TET H6 31 3.120 1.287 2.766 - 1TET H7 32 3.299 1.445 2.630 - 1TET H8 33 3.476 1.528 2.475 - 1TET H9 34 3.866 1.344 2.664 - 1TET H10 35 4.088 1.221 2.677 - 1TET H11 36 4.097 0.978 2.615 - 1TET H12 37 3.681 1.007 2.521 - 1TET H13 38 3.975 0.771 2.534 - 1TET H14 39 3.681 0.752 2.490 - 1TET H15 40 3.903 0.767 2.755 - 1TET H16 41 3.790 0.657 2.671 - 1TET H17 42 3.742 0.819 2.723 - 1TET H18 43 3.680 1.629 2.490 - 1TET H19 44 3.864 1.734 2.365 - 2TET C23 45 3.781 0.772 2.325 - 2TET O3 46 3.888 0.803 2.266 - 2TET C24 47 3.652 0.751 2.257 - 2TET C25 48 3.521 0.787 2.308 - 2TET C26 49 3.407 0.771 2.225 - 2TET C27 50 3.411 0.714 2.101 - 2TET C28 51 3.287 0.703 2.012 - 2TET C29 52 3.158 0.665 2.059 - 2TET C30 53 3.054 0.664 1.966 - 2TET C31 54 3.066 0.711 1.836 - 2TET O4 55 2.954 0.713 1.759 - 2TET C32 56 2.962 0.787 1.636 - 2TET C33 57 3.191 0.742 1.789 - 2TET C34 58 3.302 0.737 1.871 - 2TET C35 59 3.125 0.621 2.193 - 2TET C36 60 3.021 0.673 2.270 - 2TET C37 61 2.997 0.627 2.395 - 2TET C38 62 3.076 0.525 2.452 - 2TET C39 63 3.180 0.468 2.376 - 2TET C40 64 3.202 0.514 2.244 - 2TET C41 65 3.245 0.353 2.442 - 2TET N2 66 3.381 0.347 2.387 - 2TET C42 67 3.168 0.219 2.412 - 2TET C43 68 3.537 0.673 2.054 - 2TET C44 69 3.654 0.690 2.129 - 2TET H20 70 3.509 0.829 2.406 - 2TET H21 71 3.311 0.798 2.268 - 2TET H22 72 2.954 0.638 1.999 - 2TET H23 73 2.858 0.808 1.607 - 2TET H24 74 3.005 0.723 1.558 - 2TET H25 75 3.011 0.885 1.636 - 2TET H26 76 3.193 0.761 1.682 - 2TET H27 77 3.398 0.769 1.830 - 2TET H28 78 2.954 0.742 2.218 - 2TET H29 79 2.911 0.657 2.454 - 2TET H30 80 3.060 0.489 2.554 - 2TET H31 81 3.287 0.471 2.193 - 2TET H32 82 3.252 0.376 2.548 - 2TET H33 83 3.386 0.314 2.291 - 2TET H34 84 3.073 0.221 2.464 - 2TET H35 85 3.220 0.129 2.448 - 2TET H36 86 3.160 0.203 2.303 - 2TET H37 87 3.541 0.617 1.962 - 2TET H38 88 3.754 0.666 2.092 - 3TET C45 89 3.490 0.415 2.438 - 3TET O5 90 3.474 0.492 2.529 - 3TET C46 91 3.625 0.401 2.373 - 3TET C47 92 3.745 0.440 2.440 - 3TET C48 93 3.868 0.434 2.377 - 3TET C49 94 3.879 0.386 2.240 - 3TET C50 95 4.006 0.402 2.169 - 3TET C51 96 4.069 0.304 2.081 - 3TET C52 97 4.186 0.334 2.016 - 3TET C53 98 4.256 0.455 2.029 - 3TET O6 99 4.379 0.462 1.971 - 3TET C54 100 4.442 0.590 1.940 - 3TET C55 101 4.204 0.551 2.112 - 3TET C56 102 4.077 0.525 2.179 - 3TET C57 103 4.004 0.175 2.051 - 3TET C58 104 3.985 0.137 1.915 - 3TET C59 105 3.922 0.017 1.882 - 3TET C60 106 3.870 -0.062 1.991 - 3TET C61 107 3.886 -0.023 2.127 - 3TET C62 108 3.957 0.095 2.159 - 3TET C63 109 3.818 -0.108 2.229 - 3TET N3 110 3.796 -0.040 2.355 - 3TET C64 111 3.895 -0.236 2.248 - 3TET C65 112 3.758 0.354 2.176 - 3TET C66 113 3.637 0.359 2.240 - 3TET H39 114 3.749 0.468 2.544 - 3TET H40 115 3.958 0.471 2.425 - 3TET H41 116 4.241 0.262 1.956 - 3TET H42 117 4.453 0.647 2.033 - 3TET H43 118 4.364 0.646 1.888 - 3TET H44 119 4.540 0.583 1.893 - 3TET H45 120 4.258 0.643 2.132 - 3TET H46 121 4.040 0.601 2.247 - 3TET H47 122 4.025 0.191 1.830 - 3TET H48 123 3.909 -0.023 1.782 - 3TET H49 124 3.818 -0.154 1.965 - 3TET H50 125 3.971 0.128 2.261 - 3TET H51 126 3.718 -0.128 2.188 - 3TET H52 127 3.856 -0.064 2.434 - 3TET H53 128 3.912 -0.286 2.152 - 3TET H54 129 3.842 -0.308 2.311 - 3TET H55 130 3.990 -0.208 2.295 - 3TET H56 131 3.758 0.328 2.070 - 3TET H57 132 3.544 0.332 2.192 - 4TET C67 133 3.690 0.041 2.384 - 4TET O7 134 3.595 0.044 2.303 - 4TET C68 135 3.669 0.094 2.521 - 4TET C69 136 3.544 0.118 2.576 - 4TET C70 137 3.532 0.181 2.703 - 4TET C71 138 3.642 0.218 2.785 - 4TET C72 139 3.620 0.288 2.909 - 4TET C73 140 3.690 0.258 3.031 - 4TET C74 141 3.651 0.329 3.145 - 4TET C75 142 3.556 0.430 3.137 - 4TET O8 143 3.516 0.503 3.249 - 4TET C76 144 3.549 0.450 3.383 - 4TET C77 145 3.501 0.472 3.012 - 4TET C78 146 3.532 0.399 2.900 - 4TET C79 147 3.781 0.148 3.050 - 4TET C80 148 3.889 0.167 3.136 - 4TET C81 149 3.983 0.064 3.156 - 4TET C82 150 3.971 -0.059 3.092 - 4TET C83 151 3.861 -0.084 3.012 - 4TET C84 152 3.767 0.014 2.992 - 4TET C85 153 3.849 -0.225 2.954 - 4TET N4 154 3.834 -0.207 2.814 - 4TET C86 155 3.735 -0.308 3.002 - 4TET C87 156 3.773 0.193 2.729 - 4TET C88 157 3.786 0.126 2.603 - 4TET H58 158 3.453 0.098 2.520 - 4TET H59 159 3.433 0.199 2.741 - 4TET H60 160 3.694 0.312 3.244 - 4TET H61 161 3.505 0.350 3.380 - 4TET H62 162 3.492 0.512 3.452 - 4TET H63 163 3.652 0.447 3.418 - 4TET H64 164 3.429 0.553 3.011 - 4TET H65 165 3.486 0.413 2.804 - 4TET H66 166 3.899 0.264 3.181 - 4TET H67 167 4.067 0.076 3.223 - 4TET H68 168 4.052 -0.130 3.106 - 4TET H69 169 3.677 -0.010 2.935 - 4TET H70 170 3.942 -0.278 2.974 - 4TET H71 171 3.750 -0.158 2.784 - 4TET H72 172 3.725 -0.402 2.949 - 4TET H73 173 3.640 -0.253 3.001 - 4TET H74 174 3.749 -0.329 3.109 - 4TET H75 175 3.863 0.208 2.787 - 4TET H76 176 3.888 0.115 2.570 - 5CAP C89 177 4.221 1.594 2.041 - 5CAP O9 178 4.092 1.549 2.084 - 5CAP H77 179 4.213 1.699 2.009 - 5CAP H78 180 4.245 1.533 1.955 - 5CAP H79 181 4.306 1.576 2.107 - 6CAP C90 182 4.297 -0.288 2.733 - 6CAP C91 183 4.167 -0.253 2.661 - 6CAP C92 184 4.132 -0.374 2.575 - 6CAP C93 185 4.192 -0.128 2.568 - 6CAP O10 186 4.065 -0.230 2.759 - 6CAP C94 187 3.931 -0.196 2.720 - 6CAP O11 188 3.893 -0.161 2.612 - 6CAP H80 189 4.324 -0.208 2.802 - 6CAP H81 190 4.386 -0.300 2.670 - 6CAP H82 191 4.287 -0.385 2.782 - 6CAP H83 192 4.224 -0.413 2.529 - 6CAP H84 193 4.054 -0.350 2.501 - 6CAP H85 194 4.086 -0.454 2.635 - 6CAP H86 195 4.108 -0.112 2.500 - 6CAP H87 196 4.193 -0.037 2.628 - 6CAP H88 197 4.284 -0.143 2.511 - 4.33682 4.33682 4.33682 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 93600.0 - 197 - 1TET C1 1 4.158 1.574 2.326 - 1TET O1 2 4.175 1.696 2.335 - 1TET C2 3 4.031 1.519 2.366 - 1TET C3 4 4.008 1.380 2.362 - 1TET C4 5 3.883 1.321 2.397 - 1TET C5 6 3.778 1.403 2.440 - 1TET C6 7 3.644 1.351 2.479 - 1TET C7 8 3.616 1.239 2.568 - 1TET C8 9 3.483 1.204 2.603 - 1TET C9 10 3.376 1.272 2.550 - 1TET O2 11 3.250 1.229 2.590 - 1TET C10 12 3.134 1.282 2.527 - 1TET C11 13 3.403 1.381 2.464 - 1TET C12 14 3.531 1.414 2.426 - 1TET C13 15 3.720 1.141 2.619 - 1TET C14 16 3.825 1.181 2.695 - 1TET C15 17 3.920 1.089 2.737 - 1TET C16 18 3.906 0.952 2.712 - 1TET C17 19 3.801 0.907 2.636 - 1TET C18 20 3.708 1.002 2.586 - 1TET C19 21 3.789 0.763 2.605 - 1TET N1 22 3.685 0.735 2.503 - 1TET C20 23 3.746 0.709 2.741 - 1TET C21 24 3.806 1.541 2.452 - 1TET C22 25 3.925 1.601 2.418 - 1TET H1 26 4.083 1.311 2.324 - 1TET H2 27 3.867 1.215 2.384 - 1TET H3 28 3.458 1.126 2.673 - 1TET H4 29 3.136 1.391 2.522 - 1TET H5 30 3.038 1.260 2.575 - 1TET H6 31 3.127 1.236 2.428 - 1TET H7 32 3.325 1.433 2.410 - 1TET H8 33 3.544 1.497 2.359 - 1TET H9 34 3.849 1.284 2.720 - 1TET H10 35 4.013 1.114 2.787 - 1TET H11 36 3.991 0.898 2.753 - 1TET H12 37 3.627 0.972 2.521 - 1TET H13 38 3.884 0.718 2.572 - 1TET H14 39 3.604 0.679 2.527 - 1TET H15 40 3.666 0.765 2.787 - 1TET H16 41 3.834 0.712 2.805 - 1TET H17 42 3.710 0.606 2.725 - 1TET H18 43 3.735 1.601 2.507 - 1TET H19 44 3.941 1.708 2.436 - 2TET C23 45 3.711 0.749 2.368 - 2TET O3 46 3.821 0.780 2.317 - 2TET C24 47 3.603 0.735 2.277 - 2TET C25 48 3.473 0.770 2.317 - 2TET C26 49 3.369 0.747 2.235 - 2TET C27 50 3.386 0.703 2.104 - 2TET C28 51 3.273 0.704 2.009 - 2TET C29 52 3.136 0.668 2.042 - 2TET C30 53 3.034 0.711 1.950 - 2TET C31 54 3.064 0.761 1.825 - 2TET O4 55 2.969 0.790 1.737 - 2TET C32 56 2.961 0.929 1.708 - 2TET C33 57 3.198 0.775 1.794 - 2TET C34 58 3.305 0.754 1.882 - 2TET C35 59 3.092 0.605 2.167 - 2TET C36 60 2.978 0.644 2.240 - 2TET C37 61 2.940 0.583 2.367 - 2TET C38 62 3.022 0.486 2.415 - 2TET C39 63 3.125 0.433 2.343 - 2TET C40 64 3.162 0.500 2.218 - 2TET C41 65 3.219 0.328 2.404 - 2TET N2 66 3.353 0.325 2.338 - 2TET C42 67 3.164 0.187 2.392 - 2TET C43 68 3.521 0.677 2.057 - 2TET C44 69 3.621 0.695 2.144 - 2TET H20 70 3.448 0.795 2.420 - 2TET H21 71 3.267 0.768 2.267 - 2TET H22 72 2.929 0.693 1.974 - 2TET H23 73 2.958 0.997 1.792 - 2TET H24 74 2.873 0.951 1.648 - 2TET H25 75 3.052 0.945 1.648 - 2TET H26 76 3.217 0.798 1.689 - 2TET H27 77 3.407 0.777 1.855 - 2TET H28 78 2.927 0.734 2.208 - 2TET H29 79 2.854 0.620 2.424 - 2TET H30 80 2.998 0.436 2.509 - 2TET H31 81 3.254 0.466 2.169 - 2TET H32 82 3.229 0.347 2.512 - 2TET H33 83 3.367 0.257 2.264 - 2TET H34 84 3.073 0.172 2.451 - 2TET H35 85 3.236 0.115 2.430 - 2TET H36 86 3.138 0.167 2.288 - 2TET H37 87 3.550 0.640 1.960 - 2TET H38 88 3.718 0.664 2.107 - 3TET C45 89 3.460 0.400 2.384 - 3TET O5 90 3.440 0.478 2.472 - 3TET C46 91 3.592 0.396 2.322 - 3TET C47 92 3.704 0.426 2.405 - 3TET C48 93 3.830 0.438 2.351 - 3TET C49 94 3.857 0.400 2.215 - 3TET C50 95 3.992 0.400 2.157 - 3TET C51 96 4.059 0.292 2.089 - 3TET C52 97 4.190 0.318 2.046 - 3TET C53 98 4.258 0.437 2.063 - 3TET O6 99 4.384 0.456 2.006 - 3TET C54 100 4.440 0.590 2.016 - 3TET C55 101 4.192 0.536 2.136 - 3TET C56 102 4.063 0.519 2.177 - 3TET C57 103 3.997 0.165 2.061 - 3TET C58 104 3.975 0.129 1.928 - 3TET C59 105 3.926 0.003 1.898 - 3TET C60 106 3.891 -0.086 1.999 - 3TET C61 107 3.902 -0.046 2.134 - 3TET C62 108 3.964 0.076 2.166 - 3TET C63 109 3.858 -0.148 2.237 - 3TET N3 110 3.820 -0.079 2.360 - 3TET C64 111 3.976 -0.243 2.282 - 3TET C65 112 3.747 0.357 2.136 - 3TET C66 113 3.617 0.358 2.188 - 3TET H39 114 3.683 0.458 2.507 - 3TET H40 115 3.922 0.455 2.407 - 3TET H41 116 4.247 0.244 1.991 - 3TET H42 117 4.463 0.620 2.119 - 3TET H43 118 4.376 0.664 1.969 - 3TET H44 119 4.530 0.590 1.955 - 3TET H45 120 4.249 0.625 2.160 - 3TET H46 121 4.010 0.588 2.242 - 3TET H47 122 4.003 0.194 1.845 - 3TET H48 123 3.922 -0.015 1.791 - 3TET H49 124 3.847 -0.181 1.972 - 3TET H50 125 3.976 0.098 2.271 - 3TET H51 126 3.775 -0.203 2.189 - 3TET H52 127 3.883 -0.085 2.440 - 3TET H53 128 4.002 -0.304 2.194 - 3TET H54 129 3.952 -0.315 2.360 - 3TET H55 130 4.063 -0.186 2.315 - 3TET H56 131 3.755 0.324 2.032 - 3TET H57 132 3.532 0.332 2.124 - 4TET C67 133 3.697 -0.014 2.382 - 4TET O7 134 3.607 -0.043 2.301 - 4TET C68 135 3.674 0.071 2.502 - 4TET C69 136 3.545 0.086 2.558 - 4TET C70 137 3.523 0.157 2.679 - 4TET C71 138 3.626 0.226 2.738 - 4TET C72 139 3.599 0.300 2.863 - 4TET C73 140 3.676 0.302 2.978 - 4TET C74 141 3.647 0.387 3.085 - 4TET C75 142 3.531 0.462 3.085 - 4TET O8 143 3.491 0.539 3.198 - 4TET C76 144 3.352 0.544 3.226 - 4TET C77 145 3.458 0.466 2.968 - 4TET C78 146 3.489 0.387 2.859 - 4TET C79 147 3.793 0.217 2.996 - 4TET C80 148 3.914 0.278 3.039 - 4TET C81 149 4.027 0.197 3.061 - 4TET C82 150 4.021 0.061 3.034 - 4TET C83 151 3.910 0.001 2.990 - 4TET C84 152 3.792 0.079 2.974 - 4TET C85 153 3.910 -0.141 2.945 - 4TET N4 154 3.898 -0.144 2.801 - 4TET C86 155 3.793 -0.223 3.004 - 4TET C87 156 3.751 0.219 2.681 - 4TET C88 157 3.774 0.141 2.572 - 4TET H58 158 3.462 0.043 2.503 - 4TET H59 159 3.425 0.160 2.727 - 4TET H60 160 3.712 0.388 3.172 - 4TET H61 161 3.336 0.572 3.330 - 4TET H62 162 3.308 0.447 3.205 - 4TET H63 163 3.298 0.609 3.155 - 4TET H64 164 3.374 0.533 2.962 - 4TET H65 165 3.430 0.392 2.768 - 4TET H66 166 3.922 0.383 3.062 - 4TET H67 167 4.116 0.244 3.101 - 4TET H68 168 4.119 0.016 3.043 - 4TET H69 169 3.701 0.034 2.936 - 4TET H70 170 3.998 -0.202 2.966 - 4TET H71 171 3.821 -0.091 2.760 - 4TET H72 172 3.699 -0.201 2.952 - 4TET H73 173 3.789 -0.211 3.113 - 4TET H74 174 3.816 -0.329 2.987 - 4TET H75 175 3.837 0.264 2.729 - 4TET H76 176 3.877 0.122 2.543 - 5CAP C89 177 4.387 1.538 2.267 - 5CAP O9 178 4.255 1.484 2.284 - 5CAP H77 179 4.435 1.576 2.358 - 5CAP H78 180 4.383 1.617 2.192 - 5CAP H79 181 4.449 1.454 2.233 - 6CAP C90 182 4.324 -0.301 2.797 - 6CAP C91 183 4.216 -0.264 2.692 - 6CAP C92 184 4.155 -0.394 2.633 - 6CAP C93 185 4.283 -0.185 2.582 - 6CAP O10 186 4.120 -0.189 2.763 - 6CAP C94 187 4.000 -0.165 2.713 - 6CAP O11 188 3.971 -0.158 2.596 - 6CAP H80 189 4.370 -0.218 2.852 - 6CAP H81 190 4.402 -0.362 2.751 - 6CAP H82 191 4.277 -0.372 2.866 - 6CAP H83 192 4.097 -0.447 2.710 - 6CAP H84 193 4.231 -0.467 2.602 - 6CAP H85 194 4.093 -0.377 2.546 - 6CAP H86 195 4.364 -0.242 2.538 - 6CAP H87 196 4.209 -0.155 2.507 - 6CAP H88 197 4.320 -0.087 2.616 - 4.31588 4.31588 4.31588 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 93800.0 - 197 - 1TET C1 1 4.016 1.235 2.022 - 1TET O1 2 4.124 1.294 1.994 - 1TET C2 3 3.942 1.267 2.148 - 1TET C3 4 3.830 1.194 2.198 - 1TET C4 5 3.763 1.227 2.321 - 1TET C5 6 3.802 1.342 2.388 - 1TET C6 7 3.741 1.385 2.513 - 1TET C7 8 3.750 1.310 2.632 - 1TET C8 9 3.681 1.364 2.741 - 1TET C9 10 3.587 1.463 2.739 - 1TET O2 11 3.504 1.479 2.848 - 1TET C10 12 3.426 1.596 2.866 - 1TET C11 13 3.582 1.542 2.621 - 1TET C12 14 3.661 1.506 2.505 - 1TET C13 15 3.824 1.185 2.650 - 1TET C14 16 3.958 1.185 2.683 - 1TET C15 17 4.028 1.064 2.697 - 1TET C16 18 3.959 0.943 2.683 - 1TET C17 19 3.823 0.948 2.652 - 1TET C18 20 3.759 1.070 2.628 - 1TET C19 21 3.746 0.814 2.631 - 1TET N1 22 3.640 0.818 2.527 - 1TET C20 23 3.686 0.769 2.763 - 1TET C21 24 3.917 1.414 2.345 - 1TET C22 25 3.980 1.382 2.223 - 1TET H1 26 3.798 1.098 2.158 - 1TET H2 27 3.678 1.168 2.355 - 1TET H3 28 3.679 1.307 2.834 - 1TET H4 29 3.391 1.601 2.970 - 1TET H5 30 3.336 1.585 2.806 - 1TET H6 31 3.491 1.682 2.849 - 1TET H7 32 3.509 1.622 2.610 - 1TET H8 33 3.658 1.557 2.409 - 1TET H9 34 4.013 1.275 2.707 - 1TET H10 35 4.133 1.062 2.722 - 1TET H11 36 4.009 0.850 2.707 - 1TET H12 37 3.655 1.068 2.599 - 1TET H13 38 3.813 0.730 2.612 - 1TET H14 39 3.551 0.777 2.555 - 1TET H15 40 3.620 0.841 2.811 - 1TET H16 41 3.772 0.750 2.828 - 1TET H17 42 3.640 0.671 2.746 - 1TET H18 43 3.942 1.501 2.404 - 1TET H19 44 4.060 1.450 2.195 - 2TET C23 45 3.669 0.801 2.388 - 2TET O3 46 3.782 0.811 2.347 - 2TET C24 47 3.550 0.774 2.298 - 2TET C25 48 3.421 0.827 2.323 - 2TET C26 49 3.321 0.804 2.230 - 2TET C27 50 3.348 0.729 2.113 - 2TET C28 51 3.244 0.692 2.009 - 2TET C29 52 3.122 0.624 2.042 - 2TET C30 53 3.027 0.593 1.944 - 2TET C31 54 3.044 0.628 1.809 - 2TET O4 55 2.951 0.587 1.720 - 2TET C32 56 2.931 0.672 1.604 - 2TET C33 57 3.165 0.695 1.777 - 2TET C34 58 3.266 0.719 1.875 - 2TET C35 59 3.094 0.575 2.178 - 2TET C36 60 2.972 0.610 2.242 - 2TET C37 61 2.945 0.568 2.369 - 2TET C38 62 3.042 0.486 2.434 - 2TET C39 63 3.165 0.447 2.373 - 2TET C40 64 3.189 0.501 2.245 - 2TET C41 65 3.256 0.368 2.459 - 2TET N2 66 3.391 0.357 2.396 - 2TET C42 67 3.207 0.227 2.473 - 2TET C43 68 3.479 0.686 2.089 - 2TET C44 69 3.576 0.697 2.189 - 2TET H20 70 3.393 0.887 2.409 - 2TET H21 71 3.222 0.844 2.248 - 2TET H22 72 2.943 0.534 1.980 - 2TET H23 73 2.916 0.777 1.633 - 2TET H24 74 2.838 0.643 1.554 - 2TET H25 75 3.015 0.667 1.534 - 2TET H26 76 3.186 0.731 1.676 - 2TET H27 77 3.357 0.769 1.845 - 2TET H28 78 2.909 0.673 2.179 - 2TET H29 79 2.850 0.594 2.415 - 2TET H30 80 3.025 0.450 2.535 - 2TET H31 81 3.280 0.470 2.195 - 2TET H32 82 3.262 0.407 2.561 - 2TET H33 83 3.399 0.319 2.301 - 2TET H34 84 3.106 0.233 2.514 - 2TET H35 85 3.275 0.179 2.544 - 2TET H36 86 3.215 0.174 2.379 - 2TET H37 87 3.503 0.644 1.992 - 2TET H38 88 3.678 0.668 2.167 - 3TET C45 89 3.499 0.431 2.443 - 3TET O5 90 3.488 0.513 2.535 - 3TET C46 91 3.625 0.421 2.365 - 3TET C47 92 3.743 0.466 2.418 - 3TET C48 93 3.867 0.460 2.356 - 3TET C49 94 3.878 0.407 2.229 - 3TET C50 95 4.009 0.405 2.153 - 3TET C51 96 4.051 0.301 2.065 - 3TET C52 97 4.170 0.307 2.002 - 3TET C53 98 4.261 0.413 2.020 - 3TET O6 99 4.385 0.412 1.955 - 3TET C54 100 4.487 0.512 1.987 - 3TET C55 101 4.222 0.514 2.108 - 3TET C56 102 4.098 0.514 2.164 - 3TET C57 103 3.975 0.178 2.039 - 3TET C58 104 3.940 0.138 1.908 - 3TET C59 105 3.871 0.020 1.889 - 3TET C60 106 3.843 -0.065 2.002 - 3TET C61 107 3.871 -0.029 2.133 - 3TET C62 108 3.942 0.094 2.151 - 3TET C63 109 3.839 -0.116 2.249 - 3TET N3 110 3.801 -0.041 2.367 - 3TET C64 111 3.952 -0.213 2.285 - 3TET C65 112 3.757 0.358 2.166 - 3TET C66 113 3.631 0.367 2.237 - 3TET H39 114 3.741 0.504 2.520 - 3TET H40 115 3.962 0.498 2.393 - 3TET H41 116 4.205 0.225 1.938 - 3TET H42 117 4.515 0.491 2.090 - 3TET H43 118 4.447 0.614 1.985 - 3TET H44 119 4.572 0.503 1.919 - 3TET H45 120 4.284 0.602 2.126 - 3TET H46 121 4.068 0.591 2.236 - 3TET H47 122 3.961 0.199 1.821 - 3TET H48 123 3.853 -0.009 1.786 - 3TET H49 124 3.780 -0.152 1.988 - 3TET H50 125 3.982 0.116 2.249 - 3TET H51 126 3.752 -0.176 2.218 - 3TET H52 127 3.865 -0.043 2.446 - 3TET H53 128 3.989 -0.265 2.196 - 3TET H54 129 3.917 -0.290 2.355 - 3TET H55 130 4.030 -0.147 2.325 - 3TET H56 131 3.745 0.329 2.063 - 3TET H57 132 3.540 0.333 2.189 - 4TET C67 133 3.683 0.033 2.385 - 4TET O7 134 3.596 0.026 2.298 - 4TET C68 135 3.662 0.085 2.516 - 4TET C69 136 3.539 0.051 2.581 - 4TET C70 137 3.509 0.118 2.702 - 4TET C71 138 3.597 0.209 2.764 - 4TET C72 139 3.550 0.279 2.882 - 4TET C73 140 3.635 0.306 2.993 - 4TET C74 141 3.586 0.399 3.089 - 4TET C75 142 3.455 0.438 3.098 - 4TET O8 143 3.409 0.509 3.203 - 4TET C76 144 3.285 0.463 3.272 - 4TET C77 145 3.369 0.402 2.996 - 4TET C78 146 3.414 0.328 2.889 - 4TET C79 147 3.771 0.255 3.006 - 4TET C80 148 3.874 0.344 3.021 - 4TET C81 149 4.003 0.302 3.040 - 4TET C82 150 4.032 0.164 3.033 - 4TET C83 151 3.929 0.069 3.003 - 4TET C84 152 3.794 0.115 3.001 - 4TET C85 153 3.964 -0.075 2.993 - 4TET N4 154 3.926 -0.108 2.853 - 4TET C86 155 3.886 -0.149 3.097 - 4TET C87 156 3.722 0.227 2.702 - 4TET C88 157 3.757 0.164 2.582 - 4TET H58 158 3.463 -0.007 2.530 - 4TET H59 159 3.411 0.099 2.748 - 4TET H60 160 3.650 0.426 3.173 - 4TET H61 161 3.277 0.507 3.372 - 4TET H62 162 3.282 0.355 3.279 - 4TET H63 163 3.202 0.495 3.209 - 4TET H64 164 3.265 0.436 3.003 - 4TET H65 165 3.349 0.314 2.802 - 4TET H66 166 3.849 0.449 3.021 - 4TET H67 167 4.078 0.380 3.056 - 4TET H68 168 4.135 0.135 3.048 - 4TET H69 169 3.711 0.045 2.991 - 4TET H70 170 4.069 -0.089 3.020 - 4TET H71 171 3.828 -0.121 2.829 - 4TET H72 172 3.782 -0.160 3.067 - 4TET H73 173 3.903 -0.097 3.192 - 4TET H74 174 3.927 -0.248 3.118 - 4TET H75 175 3.785 0.303 2.747 - 4TET H76 176 3.851 0.195 2.538 - 5CAP C89 177 4.025 1.111 1.825 - 5CAP O9 178 3.953 1.145 1.941 - 5CAP H77 179 4.078 1.197 1.783 - 5CAP H78 180 3.952 1.061 1.761 - 5CAP H79 181 4.097 1.036 1.861 - 6CAP C90 182 4.364 -0.190 2.748 - 6CAP C91 183 4.229 -0.163 2.677 - 6CAP C92 184 4.173 -0.305 2.643 - 6CAP C93 185 4.264 -0.092 2.545 - 6CAP O10 186 4.148 -0.091 2.767 - 6CAP C94 187 4.012 -0.105 2.742 - 6CAP O11 188 3.957 -0.091 2.633 - 6CAP H80 189 4.415 -0.105 2.797 - 6CAP H81 190 4.436 -0.237 2.679 - 6CAP H82 191 4.350 -0.264 2.827 - 6CAP H83 192 4.254 -0.373 2.613 - 6CAP H84 193 4.097 -0.292 2.565 - 6CAP H85 194 4.134 -0.343 2.738 - 6CAP H86 195 4.320 -0.153 2.474 - 6CAP H87 196 4.172 -0.058 2.496 - 6CAP H88 197 4.326 -0.003 2.559 - 4.32169 4.32169 4.32169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94200.0 - 197 - 1TET C1 1 4.058 1.660 2.532 - 1TET O1 2 4.115 1.745 2.601 - 1TET C2 3 3.957 1.577 2.600 - 1TET C3 4 3.885 1.479 2.528 - 1TET C4 5 3.802 1.390 2.597 - 1TET C5 6 3.790 1.400 2.732 - 1TET C6 7 3.701 1.312 2.799 - 1TET C7 8 3.693 1.172 2.781 - 1TET C8 9 3.594 1.100 2.852 - 1TET C9 10 3.511 1.161 2.945 - 1TET O2 11 3.435 1.077 3.022 - 1TET C10 12 3.336 1.127 3.114 - 1TET C11 13 3.518 1.299 2.958 - 1TET C12 14 3.605 1.377 2.885 - 1TET C13 15 3.788 1.087 2.708 - 1TET C14 16 3.923 1.112 2.716 - 1TET C15 17 4.020 1.045 2.637 - 1TET C16 18 3.975 0.930 2.570 - 1TET C17 19 3.841 0.893 2.573 - 1TET C18 20 3.749 0.973 2.641 - 1TET C19 21 3.796 0.768 2.505 - 1TET N1 22 3.693 0.789 2.406 - 1TET C20 23 3.749 0.667 2.606 - 1TET C21 24 3.860 1.496 2.804 - 1TET C22 25 3.939 1.588 2.738 - 1TET H1 26 3.883 1.470 2.420 - 1TET H2 27 3.753 1.310 2.541 - 1TET H3 28 3.584 0.992 2.849 - 1TET H4 29 3.261 1.187 3.062 - 1TET H5 30 3.397 1.189 3.180 - 1TET H6 31 3.294 1.048 3.178 - 1TET H7 32 3.458 1.355 3.028 - 1TET H8 33 3.604 1.484 2.902 - 1TET H9 34 3.957 1.187 2.787 - 1TET H10 35 4.123 1.079 2.636 - 1TET H11 36 4.056 0.872 2.528 - 1TET H12 37 3.643 0.955 2.633 - 1TET H13 38 3.879 0.719 2.455 - 1TET H14 39 3.604 0.745 2.429 - 1TET H15 40 3.655 0.699 2.654 - 1TET H16 41 3.826 0.641 2.679 - 1TET H17 42 3.719 0.569 2.565 - 1TET H18 43 3.854 1.511 2.912 - 1TET H19 44 3.993 1.659 2.801 - 2TET C23 45 3.721 0.785 2.273 - 2TET O3 46 3.836 0.789 2.229 - 2TET C24 47 3.609 0.748 2.189 - 2TET C25 48 3.478 0.792 2.208 - 2TET C26 49 3.371 0.759 2.120 - 2TET C27 50 3.394 0.682 2.006 - 2TET C28 51 3.283 0.656 1.906 - 2TET C29 52 3.163 0.613 1.956 - 2TET C30 53 3.058 0.590 1.865 - 2TET C31 54 3.069 0.621 1.732 - 2TET O4 55 2.958 0.596 1.658 - 2TET C32 56 2.939 0.667 1.534 - 2TET C33 57 3.192 0.671 1.685 - 2TET C34 58 3.300 0.683 1.769 - 2TET C35 59 3.128 0.566 2.087 - 2TET C36 60 3.016 0.617 2.157 - 2TET C37 61 2.990 0.575 2.289 - 2TET C38 62 3.068 0.477 2.353 - 2TET C39 63 3.181 0.429 2.294 - 2TET C40 64 3.210 0.469 2.156 - 2TET C41 65 3.268 0.331 2.373 - 2TET N2 66 3.399 0.307 2.306 - 2TET C42 67 3.193 0.204 2.382 - 2TET C43 68 3.523 0.641 1.984 - 2TET C44 69 3.631 0.670 2.070 - 2TET H20 70 3.452 0.861 2.287 - 2TET H21 71 3.271 0.801 2.132 - 2TET H22 72 2.960 0.562 1.902 - 2TET H23 73 2.831 0.672 1.512 - 2TET H24 74 2.986 0.613 1.452 - 2TET H25 75 2.966 0.772 1.539 - 2TET H26 76 3.206 0.708 1.585 - 2TET H27 77 3.391 0.727 1.729 - 2TET H28 78 2.956 0.693 2.108 - 2TET H29 79 2.899 0.609 2.337 - 2TET H30 80 3.045 0.458 2.458 - 2TET H31 81 3.299 0.428 2.109 - 2TET H32 82 3.282 0.373 2.473 - 2TET H33 83 3.415 0.219 2.258 - 2TET H34 84 3.229 0.138 2.462 - 2TET H35 85 3.201 0.149 2.288 - 2TET H36 86 3.092 0.218 2.421 - 2TET H37 87 3.542 0.586 1.892 - 2TET H38 88 3.729 0.636 2.038 - 3TET C45 89 3.501 0.393 2.311 - 3TET O5 90 3.499 0.492 2.380 - 3TET C46 91 3.617 0.362 2.235 - 3TET C47 92 3.749 0.412 2.263 - 3TET C48 93 3.858 0.385 2.178 - 3TET C49 94 3.841 0.303 2.062 - 3TET C50 95 3.951 0.270 1.971 - 3TET C51 96 3.987 0.137 1.922 - 3TET C52 97 4.090 0.128 1.827 - 3TET C53 98 4.159 0.239 1.781 - 3TET O6 99 4.238 0.223 1.674 - 3TET C54 100 4.296 0.336 1.618 - 3TET C55 101 4.129 0.363 1.835 - 3TET C56 102 4.023 0.383 1.920 - 3TET C57 103 3.912 0.016 1.967 - 3TET C58 104 3.849 -0.073 1.876 - 3TET C59 105 3.786 -0.186 1.923 - 3TET C60 106 3.765 -0.199 2.060 - 3TET C61 107 3.828 -0.111 2.147 - 3TET C62 108 3.909 -0.008 2.102 - 3TET C63 109 3.803 -0.146 2.289 - 3TET N3 110 3.794 -0.039 2.383 - 3TET C64 111 3.907 -0.242 2.337 - 3TET C65 112 3.706 0.261 2.034 - 3TET C66 113 3.598 0.292 2.114 - 3TET H39 114 3.758 0.457 2.361 - 3TET H40 115 3.955 0.425 2.200 - 3TET H41 116 4.110 0.026 1.796 - 3TET H42 117 4.224 0.409 1.582 - 3TET H43 118 4.355 0.304 1.532 - 3TET H44 119 4.370 0.380 1.685 - 3TET H45 120 4.191 0.449 1.810 - 3TET H46 121 3.987 0.479 1.958 - 3TET H47 122 3.867 -0.054 1.771 - 3TET H48 123 3.744 -0.257 1.853 - 3TET H49 124 3.704 -0.282 2.095 - 3TET H50 125 3.963 0.046 2.179 - 3TET H51 126 3.709 -0.202 2.294 - 3TET H52 127 3.844 -0.055 2.470 - 3TET H53 128 4.006 -0.195 2.348 - 3TET H54 129 3.918 -0.327 2.270 - 3TET H55 130 3.890 -0.271 2.441 - 3TET H56 131 3.696 0.188 1.954 - 3TET H57 132 3.498 0.260 2.083 - 4TET C67 133 3.681 0.038 2.399 - 4TET O7 134 3.588 0.015 2.322 - 4TET C68 135 3.668 0.139 2.505 - 4TET C69 136 3.545 0.168 2.558 - 4TET C70 137 3.532 0.261 2.665 - 4TET C71 138 3.639 0.325 2.732 - 4TET C72 139 3.624 0.413 2.852 - 4TET C73 140 3.706 0.405 2.968 - 4TET C74 141 3.681 0.491 3.076 - 4TET C75 142 3.590 0.597 3.068 - 4TET O8 143 3.580 0.678 3.177 - 4TET C76 144 3.495 0.796 3.163 - 4TET C77 145 3.507 0.604 2.954 - 4TET C78 146 3.528 0.513 2.844 - 4TET C79 147 3.816 0.315 2.984 - 4TET C80 148 3.944 0.367 3.012 - 4TET C81 149 4.053 0.280 3.029 - 4TET C82 150 4.036 0.142 3.009 - 4TET C83 151 3.903 0.088 2.989 - 4TET C84 152 3.798 0.175 2.962 - 4TET C85 153 3.885 -0.063 2.995 - 4TET N4 154 3.867 -0.107 2.854 - 4TET C86 155 3.763 -0.094 3.077 - 4TET C87 156 3.762 0.294 2.670 - 4TET C88 157 3.777 0.203 2.566 - 4TET H58 158 3.463 0.110 2.517 - 4TET H59 159 3.425 0.276 2.679 - 4TET H60 160 3.749 0.484 3.161 - 4TET H61 161 3.545 0.866 3.094 - 4TET H62 162 3.493 0.840 3.263 - 4TET H63 163 3.393 0.779 3.125 - 4TET H64 164 3.423 0.670 2.943 - 4TET H65 165 3.454 0.518 2.764 - 4TET H66 166 3.969 0.472 3.024 - 4TET H67 167 4.154 0.313 3.049 - 4TET H68 168 4.123 0.077 3.021 - 4TET H69 169 3.695 0.143 2.942 - 4TET H70 170 3.970 -0.117 3.039 - 4TET H71 171 3.782 -0.068 2.814 - 4TET H72 172 3.771 -0.055 3.178 - 4TET H73 173 3.754 -0.202 3.090 - 4TET H74 174 3.674 -0.054 3.029 - 4TET H75 175 3.849 0.350 2.703 - 4TET H76 176 3.879 0.193 2.531 - 5CAP C89 177 4.198 1.687 2.342 - 5CAP O9 178 4.071 1.642 2.398 - 5CAP H77 179 4.189 1.692 2.233 - 5CAP H78 180 4.269 1.606 2.364 - 5CAP H79 181 4.231 1.785 2.378 - 6CAP C90 182 4.319 -0.137 2.817 - 6CAP C91 183 4.201 -0.104 2.725 - 6CAP C92 184 4.206 -0.199 2.601 - 6CAP C93 185 4.210 0.045 2.684 - 6CAP O10 186 4.093 -0.125 2.812 - 6CAP C94 187 3.969 -0.122 2.764 - 6CAP O11 188 3.933 -0.127 2.650 - 6CAP H80 189 4.330 -0.059 2.893 - 6CAP H81 190 4.412 -0.138 2.759 - 6CAP H82 191 4.303 -0.234 2.865 - 6CAP H83 192 4.144 -0.154 2.523 - 6CAP H84 193 4.166 -0.297 2.626 - 6CAP H85 194 4.308 -0.210 2.564 - 6CAP H86 195 4.305 0.066 2.635 - 6CAP H87 196 4.130 0.083 2.620 - 6CAP H88 197 4.217 0.110 2.773 - 4.30829 4.30829 4.30829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94600.0 - 197 - 1TET C1 1 3.952 1.613 2.269 - 1TET O1 2 3.997 1.727 2.291 - 1TET C2 3 3.902 1.530 2.386 - 1TET C3 4 3.839 1.409 2.365 - 1TET C4 5 3.779 1.342 2.474 - 1TET C5 6 3.780 1.397 2.603 - 1TET C6 7 3.713 1.324 2.718 - 1TET C7 8 3.723 1.184 2.733 - 1TET C8 9 3.645 1.137 2.838 - 1TET C9 10 3.568 1.215 2.921 - 1TET O2 11 3.497 1.153 3.027 - 1TET C10 12 3.488 1.225 3.149 - 1TET C11 13 3.562 1.348 2.900 - 1TET C12 14 3.636 1.404 2.797 - 1TET C13 15 3.808 1.088 2.665 - 1TET C14 16 3.943 1.122 2.643 - 1TET C15 17 4.031 1.024 2.601 - 1TET C16 18 3.986 0.897 2.565 - 1TET C17 19 3.855 0.860 2.588 - 1TET C18 20 3.765 0.960 2.624 - 1TET C19 21 3.809 0.719 2.539 - 1TET N1 22 3.697 0.730 2.442 - 1TET C20 23 3.760 0.643 2.659 - 1TET C21 24 3.853 1.518 2.621 - 1TET C22 25 3.913 1.578 2.514 - 1TET H1 26 3.833 1.370 2.263 - 1TET H2 27 3.725 1.250 2.461 - 1TET H3 28 3.645 1.030 2.855 - 1TET H4 29 3.572 1.293 3.168 - 1TET H5 30 3.480 1.156 3.235 - 1TET H6 31 3.399 1.289 3.140 - 1TET H7 32 3.503 1.417 2.961 - 1TET H8 33 3.628 1.509 2.774 - 1TET H9 34 3.981 1.218 2.675 - 1TET H10 35 4.133 1.057 2.590 - 1TET H11 36 4.058 0.823 2.530 - 1TET H12 37 3.661 0.932 2.637 - 1TET H13 38 3.897 0.667 2.496 - 1TET H14 39 3.607 0.704 2.480 - 1TET H15 40 3.662 0.684 2.686 - 1TET H16 41 3.824 0.649 2.747 - 1TET H17 42 3.746 0.536 2.639 - 1TET H18 43 3.872 1.556 2.721 - 1TET H19 44 3.973 1.666 2.535 - 2TET C23 45 3.712 0.732 2.309 - 2TET O3 46 3.826 0.724 2.266 - 2TET C24 47 3.588 0.727 2.223 - 2TET C25 48 3.469 0.780 2.274 - 2TET C26 49 3.354 0.770 2.201 - 2TET C27 50 3.361 0.714 2.071 - 2TET C28 51 3.248 0.707 1.979 - 2TET C29 52 3.119 0.664 2.018 - 2TET C30 53 3.015 0.660 1.921 - 2TET C31 54 3.025 0.706 1.791 - 2TET O4 55 2.915 0.700 1.719 - 2TET C32 56 2.927 0.732 1.585 - 2TET C33 57 3.158 0.754 1.755 - 2TET C34 58 3.262 0.744 1.844 - 2TET C35 59 3.092 0.607 2.152 - 2TET C36 60 2.967 0.643 2.216 - 2TET C37 61 2.922 0.567 2.326 - 2TET C38 62 3.000 0.465 2.376 - 2TET C39 63 3.124 0.434 2.317 - 2TET C40 64 3.165 0.502 2.203 - 2TET C41 65 3.204 0.327 2.386 - 2TET N2 66 3.337 0.322 2.334 - 2TET C42 67 3.157 0.185 2.381 - 2TET C43 68 3.481 0.661 2.022 - 2TET C44 69 3.595 0.667 2.100 - 2TET H20 70 3.469 0.828 2.371 - 2TET H21 71 3.260 0.805 2.242 - 2TET H22 72 2.921 0.610 1.940 - 2TET H23 73 2.952 0.835 1.559 - 2TET H24 74 2.834 0.714 1.529 - 2TET H25 75 2.997 0.664 1.536 - 2TET H26 76 3.176 0.787 1.653 - 2TET H27 77 3.357 0.784 1.807 - 2TET H28 78 2.905 0.717 2.167 - 2TET H29 79 2.820 0.586 2.358 - 2TET H30 80 2.965 0.402 2.458 - 2TET H31 81 3.258 0.472 2.155 - 2TET H32 82 3.215 0.363 2.488 - 2TET H33 83 3.348 0.250 2.264 - 2TET H34 84 3.216 0.119 2.445 - 2TET H35 85 3.161 0.146 2.279 - 2TET H36 86 3.053 0.187 2.415 - 2TET H37 87 3.478 0.620 1.921 - 2TET H38 88 3.688 0.627 2.062 - 3TET C45 89 3.450 0.397 2.373 - 3TET O5 90 3.439 0.478 2.463 - 3TET C46 91 3.578 0.380 2.305 - 3TET C47 92 3.695 0.393 2.373 - 3TET C48 93 3.821 0.386 2.312 - 3TET C49 94 3.827 0.351 2.175 - 3TET C50 95 3.960 0.353 2.104 - 3TET C51 96 4.010 0.243 2.022 - 3TET C52 97 4.124 0.264 1.944 - 3TET C53 98 4.194 0.389 1.945 - 3TET O6 99 4.307 0.420 1.873 - 3TET C54 100 4.359 0.313 1.795 - 3TET C55 101 4.147 0.486 2.028 - 3TET C56 102 4.030 0.471 2.102 - 3TET C57 103 3.949 0.110 2.019 - 3TET C58 104 3.926 0.030 1.903 - 3TET C59 105 3.875 -0.097 1.902 - 3TET C60 106 3.850 -0.157 2.024 - 3TET C61 107 3.862 -0.088 2.143 - 3TET C62 108 3.911 0.046 2.141 - 3TET C63 109 3.830 -0.155 2.277 - 3TET N3 110 3.807 -0.056 2.381 - 3TET C64 111 3.944 -0.245 2.317 - 3TET C65 112 3.711 0.314 2.111 - 3TET C66 113 3.587 0.338 2.171 - 3TET H39 114 3.695 0.409 2.480 - 3TET H40 115 3.913 0.397 2.368 - 3TET H41 116 4.159 0.181 1.882 - 3TET H42 117 4.457 0.348 1.764 - 3TET H43 118 4.305 0.284 1.705 - 3TET H44 119 4.376 0.225 1.858 - 3TET H45 120 4.198 0.582 2.025 - 3TET H46 121 3.991 0.557 2.155 - 3TET H47 122 3.947 0.066 1.803 - 3TET H48 123 3.852 -0.151 1.811 - 3TET H49 124 3.812 -0.257 2.031 - 3TET H50 125 3.921 0.106 2.230 - 3TET H51 126 3.749 -0.227 2.269 - 3TET H52 127 3.889 -0.029 2.435 - 3TET H53 128 4.034 -0.183 2.329 - 3TET H54 129 3.965 -0.330 2.252 - 3TET H55 130 3.921 -0.293 2.412 - 3TET H56 131 3.708 0.291 2.004 - 3TET H57 132 3.500 0.324 2.108 - 4TET C67 133 3.691 0.012 2.399 - 4TET O7 134 3.594 -0.032 2.337 - 4TET C68 135 3.671 0.101 2.512 - 4TET C69 136 3.539 0.137 2.559 - 4TET C70 137 3.522 0.216 2.671 - 4TET C71 138 3.625 0.284 2.738 - 4TET C72 139 3.607 0.374 2.853 - 4TET C73 140 3.680 0.360 2.972 - 4TET C74 141 3.661 0.457 3.073 - 4TET C75 142 3.573 0.564 3.055 - 4TET O8 143 3.564 0.655 3.162 - 4TET C76 144 3.548 0.795 3.130 - 4TET C77 145 3.494 0.565 2.939 - 4TET C78 146 3.515 0.475 2.836 - 4TET C79 147 3.780 0.249 3.005 - 4TET C80 148 3.897 0.283 3.071 - 4TET C81 149 4.002 0.193 3.096 - 4TET C82 150 3.993 0.059 3.045 - 4TET C83 151 3.879 0.021 2.975 - 4TET C84 152 3.773 0.110 2.956 - 4TET C85 153 3.882 -0.111 2.895 - 4TET N4 154 3.900 -0.076 2.759 - 4TET C86 155 3.761 -0.194 2.923 - 4TET C87 156 3.756 0.253 2.692 - 4TET C88 157 3.775 0.171 2.574 - 4TET H58 158 3.454 0.087 2.513 - 4TET H59 159 3.422 0.219 2.714 - 4TET H60 160 3.724 0.451 3.160 - 4TET H61 161 3.640 0.847 3.162 - 4TET H62 162 3.468 0.842 3.188 - 4TET H63 163 3.537 0.823 3.025 - 4TET H64 164 3.424 0.647 2.922 - 4TET H65 165 3.458 0.476 2.743 - 4TET H66 166 3.912 0.385 3.108 - 4TET H67 167 4.092 0.221 3.149 - 4TET H68 168 4.075 -0.009 3.056 - 4TET H69 169 3.691 0.087 2.890 - 4TET H70 170 3.959 -0.178 2.937 - 4TET H71 171 3.845 0.009 2.745 - 4TET H72 172 3.754 -0.287 2.865 - 4TET H73 173 3.672 -0.136 2.896 - 4TET H74 174 3.752 -0.220 3.028 - 4TET H75 175 3.845 0.293 2.738 - 4TET H76 176 3.877 0.159 2.540 - 5CAP C89 177 4.002 1.627 2.035 - 5CAP O9 178 3.953 1.550 2.145 - 5CAP H77 179 3.945 1.721 2.029 - 5CAP H78 180 3.998 1.574 1.939 - 5CAP H79 181 4.108 1.655 2.051 - 6CAP C90 182 4.356 -0.190 2.826 - 6CAP C91 183 4.258 -0.140 2.711 - 6CAP C92 184 4.251 -0.243 2.594 - 6CAP C93 185 4.315 -0.004 2.672 - 6CAP O10 186 4.123 -0.128 2.772 - 6CAP C94 187 4.026 -0.065 2.703 - 6CAP O11 188 4.036 -0.023 2.590 - 6CAP H80 189 4.364 -0.116 2.905 - 6CAP H81 190 4.457 -0.207 2.789 - 6CAP H82 191 4.322 -0.287 2.861 - 6CAP H83 192 4.193 -0.196 2.513 - 6CAP H84 193 4.208 -0.338 2.630 - 6CAP H85 194 4.349 -0.259 2.550 - 6CAP H86 195 4.415 -0.027 2.636 - 6CAP H87 196 4.262 0.041 2.587 - 6CAP H88 197 4.329 0.066 2.753 - 4.31766 4.31766 4.31766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98800.0 - 197 - 1TET C1 1 3.416 1.107 2.217 - 1TET O1 2 3.312 1.054 2.257 - 1TET C2 3 3.514 1.156 2.316 - 1TET C3 4 3.611 1.251 2.276 - 1TET C4 5 3.701 1.314 2.369 - 1TET C5 6 3.691 1.283 2.503 - 1TET C6 7 3.782 1.349 2.600 - 1TET C7 8 3.853 1.282 2.701 - 1TET C8 9 3.929 1.354 2.795 - 1TET C9 10 3.937 1.495 2.792 - 1TET O2 11 4.016 1.559 2.880 - 1TET C10 12 3.948 1.631 2.986 - 1TET C11 13 3.871 1.561 2.687 - 1TET C12 14 3.797 1.488 2.594 - 1TET C13 15 3.857 1.136 2.706 - 1TET C14 16 3.843 1.071 2.829 - 1TET C15 17 3.823 0.932 2.836 - 1TET C16 18 3.829 0.851 2.723 - 1TET C17 19 3.865 0.907 2.600 - 1TET C18 20 3.870 1.051 2.593 - 1TET C19 21 3.888 0.822 2.482 - 1TET N1 22 3.761 0.797 2.419 - 1TET C20 23 3.960 0.689 2.518 - 1TET C21 24 3.588 1.194 2.541 - 1TET C22 25 3.507 1.124 2.449 - 1TET H1 26 3.621 1.272 2.170 - 1TET H2 27 3.769 1.391 2.333 - 1TET H3 28 3.990 1.299 2.865 - 1TET H4 29 3.850 1.668 2.955 - 1TET H5 30 4.009 1.717 3.012 - 1TET H6 31 3.926 1.572 3.077 - 1TET H7 32 3.871 1.669 2.690 - 1TET H8 33 3.734 1.543 2.525 - 1TET H9 34 3.832 1.131 2.919 - 1TET H10 35 3.810 0.885 2.933 - 1TET H11 36 3.827 0.744 2.744 - 1TET H12 37 3.882 1.086 2.490 - 1TET H13 38 3.957 0.875 2.417 - 1TET H14 39 3.678 0.784 2.478 - 1TET H15 40 3.888 0.618 2.559 - 1TET H16 41 4.047 0.709 2.580 - 1TET H17 42 4.002 0.649 2.425 - 1TET H18 43 3.575 1.166 2.645 - 1TET H19 44 3.439 1.049 2.488 - 2TET C23 45 3.742 0.761 2.288 - 2TET O3 46 3.842 0.749 2.217 - 2TET C24 47 3.608 0.730 2.230 - 2TET C25 48 3.484 0.775 2.288 - 2TET C26 49 3.365 0.755 2.217 - 2TET C27 50 3.359 0.693 2.091 - 2TET C28 51 3.230 0.675 2.018 - 2TET C29 52 3.110 0.630 2.081 - 2TET C30 53 2.995 0.610 2.001 - 2TET C31 54 2.990 0.645 1.866 - 2TET O4 55 2.874 0.647 1.796 - 2TET C32 56 2.871 0.675 1.658 - 2TET C33 57 3.108 0.699 1.813 - 2TET C34 58 3.230 0.701 1.884 - 2TET C35 59 3.101 0.595 2.221 - 2TET C36 60 3.009 0.658 2.298 - 2TET C37 61 3.004 0.635 2.435 - 2TET C38 62 3.083 0.535 2.493 - 2TET C39 63 3.171 0.456 2.406 - 2TET C40 64 3.176 0.485 2.269 - 2TET C41 65 3.255 0.356 2.474 - 2TET N2 66 3.384 0.336 2.400 - 2TET C42 67 3.185 0.222 2.494 - 2TET C43 68 3.477 0.649 2.037 - 2TET C44 69 3.599 0.665 2.103 - 2TET H20 70 3.481 0.827 2.383 - 2TET H21 71 3.271 0.791 2.258 - 2TET H22 72 2.904 0.573 2.046 - 2TET H23 73 2.923 0.770 1.638 - 2TET H24 74 2.766 0.697 1.634 - 2TET H25 75 2.916 0.606 1.586 - 2TET H26 76 3.118 0.740 1.714 - 2TET H27 77 3.319 0.727 1.828 - 2TET H28 78 2.938 0.726 2.252 - 2TET H29 79 2.933 0.685 2.500 - 2TET H30 80 3.077 0.522 2.600 - 2TET H31 81 3.250 0.434 2.208 - 2TET H32 82 3.285 0.396 2.571 - 2TET H33 83 3.387 0.247 2.348 - 2TET H34 84 3.246 0.155 2.557 - 2TET H35 85 3.159 0.168 2.402 - 2TET H36 86 3.089 0.248 2.539 - 2TET H37 87 3.481 0.601 1.939 - 2TET H38 88 3.690 0.619 2.064 - 3TET C45 89 3.499 0.410 2.400 - 3TET O5 90 3.500 0.506 2.474 - 3TET C46 91 3.609 0.382 2.316 - 3TET C47 92 3.743 0.427 2.348 - 3TET C48 93 3.844 0.406 2.254 - 3TET C49 94 3.822 0.340 2.131 - 3TET C50 95 3.925 0.321 2.022 - 3TET C51 96 3.944 0.202 1.949 - 3TET C52 97 4.032 0.213 1.837 - 3TET C53 98 4.100 0.328 1.801 - 3TET O6 99 4.185 0.312 1.695 - 3TET C54 100 4.267 0.424 1.664 - 3TET C55 101 4.076 0.450 1.873 - 3TET C56 102 3.990 0.440 1.982 - 3TET C57 103 3.878 0.075 1.987 - 3TET C58 104 3.827 -0.012 1.887 - 3TET C59 105 3.777 -0.139 1.920 - 3TET C60 106 3.768 -0.173 2.059 - 3TET C61 107 3.828 -0.089 2.156 - 3TET C62 108 3.878 0.036 2.118 - 3TET C63 109 3.824 -0.139 2.307 - 3TET N3 110 3.820 -0.030 2.395 - 3TET C64 111 3.947 -0.224 2.330 - 3TET C65 112 3.696 0.294 2.108 - 3TET C66 113 3.592 0.323 2.190 - 3TET H39 114 3.770 0.479 2.440 - 3TET H40 115 3.942 0.448 2.273 - 3TET H41 116 4.047 0.123 1.780 - 3TET H42 117 4.334 0.437 1.750 - 3TET H43 118 4.208 0.515 1.653 - 3TET H44 119 4.333 0.405 1.578 - 3TET H45 120 4.130 0.541 1.849 - 3TET H46 121 3.956 0.527 2.036 - 3TET H47 122 3.835 0.011 1.781 - 3TET H48 123 3.733 -0.198 1.839 - 3TET H49 124 3.723 -0.267 2.088 - 3TET H50 125 3.911 0.097 2.202 - 3TET H51 126 3.734 -0.200 2.326 - 3TET H52 127 3.895 -0.020 2.464 - 3TET H53 128 4.035 -0.163 2.349 - 3TET H54 129 3.970 -0.300 2.254 - 3TET H55 130 3.929 -0.273 2.426 - 3TET H56 131 3.671 0.247 2.013 - 3TET H57 132 3.494 0.303 2.150 - 4TET C67 133 3.703 0.044 2.425 - 4TET O7 134 3.597 0.018 2.370 - 4TET C68 135 3.705 0.136 2.542 - 4TET C69 136 3.591 0.166 2.611 - 4TET C70 137 3.600 0.250 2.718 - 4TET C71 138 3.716 0.313 2.760 - 4TET C72 139 3.708 0.419 2.867 - 4TET C73 140 3.789 0.417 2.983 - 4TET C74 141 3.774 0.520 3.081 - 4TET C75 142 3.692 0.631 3.057 - 4TET O8 143 3.711 0.739 3.138 - 4TET C76 144 3.611 0.843 3.145 - 4TET C77 145 3.614 0.629 2.940 - 4TET C78 146 3.618 0.525 2.845 - 4TET C79 147 3.891 0.313 3.012 - 4TET C80 148 4.012 0.346 3.076 - 4TET C81 149 4.108 0.245 3.101 - 4TET C82 150 4.082 0.113 3.069 - 4TET C83 151 3.961 0.076 3.019 - 4TET C84 152 3.862 0.175 2.998 - 4TET C85 153 3.940 -0.071 2.977 - 4TET N4 154 3.918 -0.078 2.835 - 4TET C86 155 3.814 -0.110 3.039 - 4TET C87 156 3.835 0.283 2.691 - 4TET C88 157 3.831 0.185 2.587 - 4TET H58 158 3.500 0.118 2.578 - 4TET H59 159 3.509 0.285 2.765 - 4TET H60 160 3.828 0.522 3.175 - 4TET H61 161 3.594 0.888 3.046 - 4TET H62 162 3.649 0.924 3.208 - 4TET H63 163 3.518 0.812 3.193 - 4TET H64 164 3.555 0.714 2.908 - 4TET H65 165 3.552 0.525 2.758 - 4TET H66 166 4.038 0.444 3.112 - 4TET H67 167 4.206 0.270 3.141 - 4TET H68 168 4.158 0.037 3.083 - 4TET H69 169 3.762 0.148 2.966 - 4TET H70 170 4.027 -0.133 3.006 - 4TET H71 171 3.836 -0.033 2.795 - 4TET H72 172 3.800 -0.217 3.018 - 4TET H73 173 3.720 -0.066 3.006 - 4TET H74 174 3.815 -0.096 3.148 - 4TET H75 175 3.927 0.333 2.715 - 4TET H76 176 3.921 0.157 2.532 - 5CAP C89 177 3.335 1.120 1.996 - 5CAP O9 178 3.445 1.132 2.085 - 5CAP H77 179 3.249 1.180 2.030 - 5CAP H78 180 3.303 1.015 1.989 - 5CAP H79 181 3.360 1.150 1.894 - 6CAP C90 182 4.292 -0.026 2.613 - 6CAP C91 183 4.269 -0.121 2.729 - 6CAP C92 184 4.386 -0.114 2.822 - 6CAP C93 185 4.256 -0.265 2.679 - 6CAP O10 186 4.151 -0.084 2.804 - 6CAP C94 187 4.024 -0.077 2.755 - 6CAP O11 188 3.987 -0.089 2.636 - 6CAP H80 189 4.300 0.078 2.649 - 6CAP H81 190 4.211 -0.045 2.543 - 6CAP H82 191 4.385 -0.053 2.563 - 6CAP H83 192 4.483 -0.129 2.777 - 6CAP H84 193 4.369 -0.189 2.900 - 6CAP H85 194 4.391 -0.019 2.877 - 6CAP H86 195 4.340 -0.285 2.613 - 6CAP H87 196 4.251 -0.330 2.767 - 6CAP H88 197 4.162 -0.288 2.626 - 4.31315 4.31315 4.31315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 99200.0 - 197 - 1TET C1 1 4.272 1.332 2.315 - 1TET O1 2 4.365 1.352 2.387 - 1TET C2 3 4.133 1.341 2.371 - 1TET C3 4 4.025 1.344 2.287 - 1TET C4 5 3.897 1.347 2.339 - 1TET C5 6 3.880 1.348 2.483 - 1TET C6 7 3.745 1.347 2.536 - 1TET C7 8 3.705 1.269 2.649 - 1TET C8 9 3.577 1.288 2.705 - 1TET C9 10 3.489 1.383 2.657 - 1TET O2 11 3.373 1.397 2.728 - 1TET C10 12 3.284 1.500 2.699 - 1TET C11 13 3.535 1.460 2.547 - 1TET C12 14 3.657 1.443 2.485 - 1TET C13 15 3.789 1.164 2.708 - 1TET C14 16 3.804 1.155 2.847 - 1TET C15 17 3.862 1.040 2.900 - 1TET C16 18 3.923 0.941 2.827 - 1TET C17 19 3.901 0.944 2.687 - 1TET C18 20 3.838 1.054 2.625 - 1TET C19 21 3.927 0.825 2.598 - 1TET N1 22 3.803 0.782 2.543 - 1TET C20 23 3.991 0.704 2.661 - 1TET C21 24 3.992 1.344 2.567 - 1TET C22 25 4.118 1.347 2.508 - 1TET H1 26 4.031 1.330 2.181 - 1TET H2 27 3.818 1.341 2.264 - 1TET H3 28 3.546 1.229 2.790 - 1TET H4 29 3.331 1.599 2.709 - 1TET H5 30 3.196 1.494 2.764 - 1TET H6 31 3.246 1.494 2.596 - 1TET H7 32 3.472 1.541 2.511 - 1TET H8 33 3.688 1.497 2.396 - 1TET H9 34 3.773 1.234 2.912 - 1TET H10 35 3.872 1.038 3.008 - 1TET H11 36 3.967 0.855 2.876 - 1TET H12 37 3.828 1.067 2.517 - 1TET H13 38 3.995 0.858 2.519 - 1TET H14 39 3.714 0.801 2.589 - 1TET H15 40 3.986 0.625 2.585 - 1TET H16 41 3.930 0.675 2.747 - 1TET H17 42 4.096 0.720 2.684 - 1TET H18 43 3.985 1.347 2.676 - 1TET H19 44 4.203 1.350 2.576 - 2TET C23 45 3.791 0.729 2.415 - 2TET O3 46 3.889 0.706 2.350 - 2TET C24 47 3.654 0.704 2.354 - 2TET C25 48 3.645 0.664 2.217 - 2TET C26 49 3.519 0.653 2.153 - 2TET C27 50 3.403 0.667 2.224 - 2TET C28 51 3.268 0.661 2.159 - 2TET C29 52 3.159 0.588 2.204 - 2TET C30 53 3.029 0.606 2.139 - 2TET C31 54 3.017 0.690 2.028 - 2TET O4 55 2.893 0.685 1.961 - 2TET C32 56 2.868 0.775 1.850 - 2TET C33 57 3.129 0.759 1.982 - 2TET C34 58 3.253 0.749 2.052 - 2TET C35 59 3.163 0.504 2.324 - 2TET C36 60 3.094 0.543 2.440 - 2TET C37 61 3.100 0.463 2.553 - 2TET C38 62 3.187 0.350 2.559 - 2TET C39 63 3.260 0.312 2.444 - 2TET C40 64 3.242 0.392 2.330 - 2TET C41 65 3.360 0.198 2.447 - 2TET N2 66 3.485 0.243 2.373 - 2TET C42 67 3.294 0.071 2.390 - 2TET C43 68 3.409 0.699 2.361 - 2TET C44 69 3.536 0.718 2.423 - 2TET H20 70 3.740 0.650 2.165 - 2TET H21 71 3.509 0.632 2.047 - 2TET H22 72 2.947 0.546 2.178 - 2TET H23 73 2.906 0.738 1.754 - 2TET H24 74 2.906 0.873 1.879 - 2TET H25 75 2.759 0.772 1.846 - 2TET H26 76 3.123 0.825 1.896 - 2TET H27 77 3.334 0.813 2.016 - 2TET H28 78 3.039 0.637 2.438 - 2TET H29 79 3.046 0.500 2.640 - 2TET H30 80 3.194 0.290 2.649 - 2TET H31 81 3.285 0.365 2.235 - 2TET H32 82 3.393 0.174 2.548 - 2TET H33 83 3.472 0.309 2.296 - 2TET H34 84 3.269 0.081 2.283 - 2TET H35 85 3.205 0.050 2.449 - 2TET H36 86 3.357 -0.017 2.404 - 2TET H37 87 3.319 0.711 2.421 - 2TET H38 88 3.542 0.736 2.531 - 3TET C45 89 3.596 0.162 2.377 - 3TET O5 90 3.611 0.074 2.463 - 3TET C46 91 3.696 0.193 2.280 - 3TET C47 92 3.687 0.298 2.182 - 3TET C48 93 3.778 0.305 2.076 - 3TET C49 94 3.870 0.200 2.058 - 3TET C50 95 3.952 0.200 1.937 - 3TET C51 96 4.093 0.201 1.951 - 3TET C52 97 4.176 0.196 1.835 - 3TET C53 98 4.114 0.202 1.707 - 3TET O6 99 4.182 0.201 1.586 - 3TET C54 100 4.320 0.243 1.581 - 3TET C55 101 3.980 0.194 1.696 - 3TET C56 102 3.899 0.196 1.807 - 3TET C57 103 4.165 0.192 2.081 - 3TET C58 104 4.239 0.079 2.109 - 3TET C59 105 4.313 0.076 2.228 - 3TET C60 106 4.296 0.171 2.325 - 3TET C61 107 4.208 0.281 2.304 - 3TET C62 108 4.146 0.290 2.178 - 3TET C63 109 4.184 0.383 2.415 - 3TET N3 110 4.049 0.359 2.475 - 3TET C64 111 4.198 0.526 2.365 - 3TET C65 112 3.884 0.102 2.153 - 3TET C66 113 3.792 0.098 2.257 - 3TET H39 114 3.613 0.378 2.189 - 3TET H40 115 3.769 0.382 2.000 - 3TET H41 116 4.284 0.195 1.843 - 3TET H42 117 4.346 0.256 1.476 - 3TET H43 118 4.397 0.174 1.618 - 3TET H44 119 4.332 0.342 1.628 - 3TET H45 120 3.935 0.200 1.597 - 3TET H46 121 3.792 0.194 1.797 - 3TET H47 122 4.236 -0.008 2.046 - 3TET H48 123 4.377 -0.007 2.255 - 3TET H49 124 4.346 0.167 2.421 - 3TET H50 125 4.075 0.371 2.160 - 3TET H51 126 4.262 0.370 2.489 - 3TET H52 127 3.973 0.409 2.429 - 3TET H53 128 4.295 0.544 2.318 - 3TET H54 129 4.204 0.594 2.451 - 3TET H55 130 4.113 0.565 2.310 - 3TET H56 131 3.959 0.023 2.151 - 3TET H57 132 3.803 0.016 2.327 - 4TET C67 133 4.024 0.334 2.606 - 4TET O7 134 4.120 0.321 2.681 - 4TET C68 135 3.887 0.342 2.659 - 4TET C69 136 3.781 0.401 2.585 - 4TET C70 137 3.652 0.405 2.637 - 4TET C71 138 3.626 0.361 2.763 - 4TET C72 139 3.488 0.378 2.820 - 4TET C73 140 3.422 0.285 2.902 - 4TET C74 141 3.288 0.317 2.935 - 4TET C75 142 3.215 0.428 2.905 - 4TET O8 143 3.080 0.425 2.944 - 4TET C76 144 3.010 0.550 2.939 - 4TET C77 145 3.286 0.518 2.832 - 4TET C78 146 3.418 0.494 2.789 - 4TET C79 147 3.470 0.153 2.939 - 4TET C80 148 3.502 0.120 3.072 - 4TET C81 149 3.548 -0.008 3.108 - 4TET C82 150 3.564 -0.108 3.011 - 4TET C83 151 3.546 -0.066 2.875 - 4TET C84 152 3.506 0.060 2.847 - 4TET C85 153 3.564 -0.168 2.765 - 4TET N4 154 3.665 -0.126 2.665 - 4TET C86 155 3.433 -0.189 2.694 - 4TET C87 156 3.735 0.309 2.845 - 4TET C88 157 3.861 0.304 2.793 - 4TET H58 158 3.785 0.426 2.479 - 4TET H59 159 3.581 0.455 2.570 - 4TET H60 160 3.240 0.245 3.000 - 4TET H61 161 3.047 0.626 3.009 - 4TET H62 162 2.904 0.539 2.961 - 4TET H63 163 3.014 0.602 2.843 - 4TET H64 164 3.246 0.609 2.790 - 4TET H65 165 3.462 0.571 2.727 - 4TET H66 166 3.477 0.197 3.145 - 4TET H67 167 3.580 -0.034 3.208 - 4TET H68 168 3.596 -0.206 3.044 - 4TET H69 169 3.484 0.083 2.744 - 4TET H70 170 3.592 -0.265 2.809 - 4TET H71 171 3.644 -0.069 2.583 - 4TET H72 172 3.440 -0.273 2.623 - 4TET H73 173 3.401 -0.099 2.641 - 4TET H74 174 3.354 -0.210 2.767 - 4TET H75 175 3.704 0.279 2.944 - 4TET H76 176 3.935 0.254 2.855 - 5CAP C89 177 4.416 1.278 2.129 - 5CAP O9 178 4.280 1.296 2.180 - 5CAP H77 179 4.417 1.273 2.020 - 5CAP H78 180 4.457 1.182 2.163 - 5CAP H79 181 4.482 1.360 2.158 - 6CAP C90 182 4.079 -0.238 2.606 - 6CAP C91 183 4.027 -0.096 2.608 - 6CAP C92 184 4.083 -0.019 2.492 - 6CAP C93 185 4.074 -0.024 2.737 - 6CAP O10 186 3.880 -0.094 2.593 - 6CAP C94 187 3.801 -0.141 2.692 - 6CAP O11 188 3.842 -0.187 2.796 - 6CAP H80 189 4.015 -0.297 2.673 - 6CAP H81 190 4.177 -0.244 2.651 - 6CAP H82 191 4.090 -0.279 2.506 - 6CAP H83 192 4.192 -0.012 2.502 - 6CAP H84 193 4.034 0.079 2.487 - 6CAP H85 194 4.056 -0.072 2.401 - 6CAP H86 195 4.057 -0.079 2.829 - 6CAP H87 196 4.181 -0.001 2.734 - 6CAP H88 197 4.023 0.072 2.752 - 4.34167 4.34167 4.34167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 101000.0 - 197 - 1TET C1 1 4.193 0.721 2.714 - 1TET O1 2 4.157 0.627 2.781 - 1TET C2 3 4.114 0.848 2.718 - 1TET C3 4 3.989 0.853 2.787 - 1TET C4 5 3.914 0.970 2.793 - 1TET C5 6 3.962 1.087 2.724 - 1TET C6 7 3.884 1.208 2.729 - 1TET C7 8 3.750 1.218 2.693 - 1TET C8 9 3.680 1.340 2.714 - 1TET C9 10 3.745 1.453 2.775 - 1TET O2 11 3.677 1.575 2.777 - 1TET C10 12 3.725 1.672 2.866 - 1TET C11 13 3.881 1.441 2.799 - 1TET C12 14 3.950 1.319 2.775 - 1TET C13 15 3.670 1.103 2.633 - 1TET C14 16 3.539 1.077 2.684 - 1TET C15 17 3.461 0.969 2.646 - 1TET C16 18 3.521 0.884 2.556 - 1TET C17 19 3.646 0.909 2.494 - 1TET C18 20 3.722 1.022 2.536 - 1TET C19 21 3.701 0.806 2.389 - 1TET N1 22 3.604 0.762 2.294 - 1TET C20 23 3.748 0.685 2.480 - 1TET C21 24 4.082 1.084 2.650 - 1TET C22 25 4.154 0.962 2.648 - 1TET H1 26 3.953 0.768 2.843 - 1TET H2 27 3.823 0.974 2.852 - 1TET H3 28 3.576 1.348 2.687 - 1TET H4 29 3.831 1.701 2.858 - 1TET H5 30 3.704 1.639 2.968 - 1TET H6 31 3.664 1.762 2.857 - 1TET H7 32 3.939 1.519 2.847 - 1TET H8 33 4.049 1.307 2.820 - 1TET H9 34 3.501 1.141 2.763 - 1TET H10 35 3.367 0.956 2.698 - 1TET H11 36 3.469 0.792 2.528 - 1TET H12 37 3.817 1.045 2.488 - 1TET H13 38 3.790 0.852 2.344 - 1TET H14 39 3.505 0.769 2.322 - 1TET H15 40 3.664 0.629 2.523 - 1TET H16 41 3.815 0.724 2.558 - 1TET H17 42 3.804 0.613 2.420 - 1TET H18 43 4.121 1.164 2.590 - 1TET H19 44 4.245 0.955 2.587 - 2TET C23 45 3.630 0.697 2.176 - 2TET O3 46 3.745 0.683 2.137 - 2TET C24 47 3.513 0.650 2.099 - 2TET C25 48 3.528 0.573 1.985 - 2TET C26 49 3.418 0.531 1.909 - 2TET C27 50 3.287 0.574 1.939 - 2TET C28 51 3.169 0.538 1.852 - 2TET C29 52 3.031 0.523 1.903 - 2TET C30 53 2.929 0.520 1.804 - 2TET C31 54 2.949 0.549 1.671 - 2TET O4 55 2.837 0.550 1.592 - 2TET C32 56 2.816 0.653 1.502 - 2TET C33 57 3.079 0.554 1.625 - 2TET C34 58 3.185 0.554 1.715 - 2TET C35 59 2.989 0.508 2.043 - 2TET C36 60 2.871 0.564 2.098 - 2TET C37 61 2.838 0.546 2.229 - 2TET C38 62 2.912 0.464 2.312 - 2TET C39 63 3.030 0.405 2.269 - 2TET C40 64 3.069 0.427 2.134 - 2TET C41 65 3.106 0.309 2.356 - 2TET N2 66 3.237 0.275 2.304 - 2TET C42 67 3.028 0.173 2.376 - 2TET C43 68 3.274 0.656 2.055 - 2TET C44 69 3.381 0.678 2.143 - 2TET H20 70 3.627 0.555 1.945 - 2TET H21 71 3.433 0.466 1.822 - 2TET H22 72 2.826 0.509 1.836 - 2TET H23 73 2.741 0.622 1.430 - 2TET H24 74 2.912 0.688 1.461 - 2TET H25 75 2.769 0.733 1.559 - 2TET H26 76 3.097 0.568 1.519 - 2TET H27 77 3.287 0.573 1.682 - 2TET H28 78 2.814 0.635 2.038 - 2TET H29 79 2.752 0.601 2.265 - 2TET H30 80 2.862 0.453 2.407 - 2TET H31 81 3.158 0.384 2.091 - 2TET H32 82 3.115 0.358 2.453 - 2TET H33 83 3.259 0.185 2.261 - 2TET H34 84 2.943 0.178 2.445 - 2TET H35 85 3.097 0.097 2.413 - 2TET H36 86 2.998 0.141 2.276 - 2TET H37 87 3.180 0.706 2.073 - 2TET H38 88 3.360 0.726 2.238 - 3TET C45 89 3.347 0.351 2.315 - 3TET O5 90 3.338 0.452 2.387 - 3TET C46 91 3.471 0.326 2.237 - 3TET C47 92 3.593 0.387 2.282 - 3TET C48 93 3.705 0.378 2.204 - 3TET C49 94 3.705 0.307 2.086 - 3TET C50 95 3.820 0.294 1.997 - 3TET C51 96 3.870 0.180 1.937 - 3TET C52 97 3.993 0.184 1.861 - 3TET C53 98 4.058 0.306 1.829 - 3TET O6 99 4.162 0.318 1.737 - 3TET C54 100 4.184 0.207 1.650 - 3TET C55 101 4.004 0.420 1.887 - 3TET C56 102 3.893 0.414 1.972 - 3TET C57 103 3.807 0.047 1.954 - 3TET C58 104 3.778 -0.029 1.841 - 3TET C59 105 3.714 -0.155 1.855 - 3TET C60 106 3.689 -0.198 1.985 - 3TET C61 107 3.716 -0.115 2.096 - 3TET C62 108 3.781 0.008 2.076 - 3TET C63 109 3.688 -0.175 2.233 - 3TET N3 110 3.685 -0.065 2.339 - 3TET C64 111 3.785 -0.292 2.269 - 3TET C65 112 3.586 0.247 2.045 - 3TET C66 113 3.471 0.253 2.124 - 3TET H39 114 3.591 0.444 2.374 - 3TET H40 115 3.791 0.433 2.242 - 3TET H41 116 4.034 0.087 1.833 - 3TET H42 117 4.195 0.111 1.702 - 3TET H43 118 4.276 0.230 1.594 - 3TET H44 119 4.102 0.205 1.578 - 3TET H45 120 4.046 0.517 1.861 - 3TET H46 121 3.855 0.505 2.018 - 3TET H47 122 3.793 0.010 1.741 - 3TET H48 123 3.697 -0.222 1.772 - 3TET H49 124 3.654 -0.300 1.993 - 3TET H50 125 3.808 0.068 2.162 - 3TET H51 126 3.584 -0.211 2.224 - 3TET H52 127 3.774 -0.040 2.380 - 3TET H53 128 3.808 -0.360 2.186 - 3TET H54 129 3.739 -0.350 2.350 - 3TET H55 130 3.872 -0.240 2.309 - 3TET H56 131 3.587 0.208 1.943 - 3TET H57 132 3.377 0.216 2.085 - 4TET C67 133 3.571 -0.001 2.390 - 4TET O7 134 3.462 -0.034 2.346 - 4TET C68 135 3.583 0.109 2.486 - 4TET C69 136 3.476 0.143 2.573 - 4TET C70 137 3.497 0.244 2.668 - 4TET C71 138 3.621 0.309 2.676 - 4TET C72 139 3.634 0.417 2.773 - 4TET C73 140 3.736 0.422 2.872 - 4TET C74 141 3.753 0.535 2.959 - 4TET C75 142 3.658 0.631 2.952 - 4TET O8 143 3.672 0.735 3.043 - 4TET C76 144 3.569 0.833 3.041 - 4TET C77 145 3.558 0.623 2.853 - 4TET C78 146 3.537 0.520 2.766 - 4TET C79 147 3.836 0.322 2.885 - 4TET C80 148 3.791 0.191 2.916 - 4TET C81 149 3.893 0.090 2.930 - 4TET C82 150 4.026 0.117 2.908 - 4TET C83 151 4.068 0.245 2.872 - 4TET C84 152 3.970 0.346 2.865 - 4TET C85 153 4.212 0.278 2.842 - 4TET N4 154 4.266 0.390 2.930 - 4TET C86 155 4.224 0.305 2.695 - 4TET C87 156 3.728 0.276 2.592 - 4TET C88 157 3.703 0.180 2.496 - 4TET H58 158 3.380 0.095 2.574 - 4TET H59 159 3.409 0.273 2.724 - 4TET H60 160 3.831 0.549 3.033 - 4TET H61 161 3.563 0.874 2.940 - 4TET H62 162 3.591 0.926 3.094 - 4TET H63 163 3.472 0.799 3.079 - 4TET H64 164 3.498 0.714 2.843 - 4TET H65 165 3.467 0.529 2.684 - 4TET H66 166 3.686 0.170 2.932 - 4TET H67 167 3.870 -0.015 2.947 - 4TET H68 168 4.096 0.034 2.919 - 4TET H69 169 4.014 0.443 2.840 - 4TET H70 170 4.264 0.185 2.868 - 4TET H71 171 4.230 0.485 2.917 - 4TET H72 172 4.183 0.403 2.673 - 4TET H73 173 4.173 0.235 2.630 - 4TET H74 174 4.330 0.305 2.667 - 4TET H75 175 3.821 0.332 2.599 - 4TET H76 176 3.779 0.153 2.423 - 5CAP C89 177 4.401 0.613 2.663 - 5CAP O9 178 4.311 0.727 2.647 - 5CAP H77 179 4.375 0.532 2.595 - 5CAP H78 180 4.403 0.579 2.766 - 5CAP H79 181 4.500 0.649 2.634 - 6CAP C90 182 4.480 0.633 3.274 - 6CAP C91 183 4.466 0.487 3.221 - 6CAP C92 184 4.399 0.404 3.331 - 6CAP C93 185 4.609 0.437 3.199 - 6CAP O10 186 4.385 0.492 3.102 - 6CAP C94 187 4.356 0.377 3.034 - 6CAP O11 188 4.409 0.264 3.051 - 6CAP H80 189 4.514 0.702 3.197 - 6CAP H81 190 4.554 0.633 3.354 - 6CAP H82 191 4.382 0.670 3.306 - 6CAP H83 192 4.472 0.382 3.410 - 6CAP H84 193 4.363 0.305 3.301 - 6CAP H85 194 4.321 0.460 3.383 - 6CAP H86 195 4.648 0.493 3.113 - 6CAP H87 196 4.664 0.445 3.293 - 6CAP H88 197 4.602 0.330 3.179 - 4.32346 4.32346 4.32346 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102600.0 - 197 - 1TET C1 1 4.212 0.746 2.832 - 1TET O1 2 4.170 0.641 2.870 - 1TET C2 3 4.121 0.850 2.788 - 1TET C3 4 3.987 0.856 2.823 - 1TET C4 5 3.910 0.966 2.778 - 1TET C5 6 3.971 1.072 2.713 - 1TET C6 7 3.893 1.203 2.700 - 1TET C7 8 3.757 1.214 2.662 - 1TET C8 9 3.702 1.343 2.652 - 1TET C9 10 3.774 1.455 2.690 - 1TET O2 11 3.708 1.574 2.684 - 1TET C10 12 3.733 1.676 2.783 - 1TET C11 13 3.904 1.443 2.724 - 1TET C12 14 3.971 1.319 2.727 - 1TET C13 15 3.677 1.097 2.616 - 1TET C14 16 3.548 1.079 2.658 - 1TET C15 17 3.469 0.975 2.615 - 1TET C16 18 3.516 0.889 2.518 - 1TET C17 19 3.649 0.901 2.471 - 1TET C18 20 3.730 1.009 2.522 - 1TET C19 21 3.711 0.806 2.365 - 1TET N1 22 3.606 0.733 2.291 - 1TET C20 23 3.802 0.707 2.442 - 1TET C21 24 4.103 1.063 2.666 - 1TET C22 25 4.175 0.947 2.698 - 1TET H1 26 3.934 0.776 2.875 - 1TET H2 27 3.809 0.964 2.820 - 1TET H3 28 3.597 1.353 2.624 - 1TET H4 29 3.661 1.759 2.777 - 1TET H5 30 3.829 1.725 2.759 - 1TET H6 31 3.738 1.643 2.887 - 1TET H7 32 3.963 1.530 2.751 - 1TET H8 33 4.075 1.329 2.754 - 1TET H9 34 3.514 1.148 2.734 - 1TET H10 35 3.372 0.951 2.657 - 1TET H11 36 3.463 0.798 2.489 - 1TET H12 37 3.835 1.017 2.500 - 1TET H13 38 3.769 0.864 2.291 - 1TET H14 39 3.522 0.718 2.346 - 1TET H15 40 3.854 0.641 2.373 - 1TET H16 41 3.753 0.653 2.524 - 1TET H17 42 3.881 0.757 2.497 - 1TET H18 43 4.150 1.148 2.618 - 1TET H19 44 4.271 0.937 2.649 - 2TET C23 45 3.617 0.700 2.156 - 2TET O3 46 3.723 0.688 2.101 - 2TET C24 47 3.491 0.668 2.074 - 2TET C25 48 3.502 0.594 1.952 - 2TET C26 49 3.383 0.554 1.885 - 2TET C27 50 3.257 0.585 1.932 - 2TET C28 51 3.134 0.552 1.858 - 2TET C29 52 3.005 0.533 1.912 - 2TET C30 53 2.896 0.515 1.823 - 2TET C31 54 2.917 0.534 1.689 - 2TET O4 55 2.818 0.532 1.593 - 2TET C32 56 2.678 0.528 1.636 - 2TET C33 57 3.043 0.550 1.638 - 2TET C34 58 3.147 0.561 1.720 - 2TET C35 59 2.976 0.514 2.056 - 2TET C36 60 2.868 0.579 2.111 - 2TET C37 61 2.829 0.558 2.250 - 2TET C38 62 2.918 0.482 2.333 - 2TET C39 63 3.033 0.422 2.278 - 2TET C40 64 3.058 0.434 2.138 - 2TET C41 65 3.124 0.339 2.375 - 2TET N2 66 3.257 0.320 2.319 - 2TET C42 67 3.058 0.204 2.391 - 2TET C43 68 3.251 0.659 2.051 - 2TET C44 69 3.366 0.704 2.118 - 2TET H20 70 3.601 0.560 1.926 - 2TET H21 71 3.407 0.499 1.794 - 2TET H22 72 2.802 0.492 1.871 - 2TET H23 73 2.652 0.593 1.719 - 2TET H24 74 2.650 0.424 1.659 - 2TET H25 75 2.617 0.559 1.551 - 2TET H26 76 3.054 0.552 1.531 - 2TET H27 77 3.245 0.569 1.674 - 2TET H28 78 2.800 0.646 2.060 - 2TET H29 79 2.738 0.604 2.286 - 2TET H30 80 2.891 0.474 2.439 - 2TET H31 81 3.149 0.385 2.101 - 2TET H32 82 3.130 0.383 2.475 - 2TET H33 83 3.281 0.233 2.271 - 2TET H34 84 3.052 0.154 2.294 - 2TET H35 85 2.956 0.227 2.426 - 2TET H36 86 3.114 0.138 2.457 - 2TET H37 87 3.152 0.695 2.078 - 2TET H38 88 3.345 0.746 2.216 - 3TET C45 89 3.365 0.406 2.324 - 3TET O5 90 3.358 0.515 2.381 - 3TET C46 91 3.491 0.363 2.253 - 3TET C47 92 3.614 0.416 2.304 - 3TET C48 93 3.732 0.383 2.240 - 3TET C49 94 3.733 0.302 2.126 - 3TET C50 95 3.863 0.282 2.053 - 3TET C51 96 3.898 0.165 1.981 - 3TET C52 97 4.020 0.154 1.907 - 3TET C53 98 4.107 0.269 1.902 - 3TET O6 99 4.225 0.252 1.830 - 3TET C54 100 4.299 0.370 1.797 - 3TET C55 101 4.066 0.380 1.970 - 3TET C56 102 3.950 0.389 2.046 - 3TET C57 103 3.818 0.041 1.977 - 3TET C58 104 3.789 -0.031 1.857 - 3TET C59 105 3.719 -0.157 1.865 - 3TET C60 106 3.686 -0.215 1.987 - 3TET C61 107 3.716 -0.148 2.104 - 3TET C62 108 3.777 -0.022 2.098 - 3TET C63 109 3.664 -0.207 2.236 - 3TET N3 110 3.660 -0.105 2.340 - 3TET C64 111 3.760 -0.311 2.300 - 3TET C65 112 3.614 0.251 2.073 - 3TET C66 113 3.492 0.281 2.134 - 3TET H39 114 3.610 0.479 2.393 - 3TET H40 115 3.819 0.438 2.273 - 3TET H41 116 4.047 0.065 1.851 - 3TET H42 117 4.235 0.439 1.740 - 3TET H43 118 4.393 0.340 1.751 - 3TET H44 119 4.322 0.436 1.881 - 3TET H45 120 4.122 0.473 1.964 - 3TET H46 121 3.928 0.484 2.093 - 3TET H47 122 3.809 0.025 1.765 - 3TET H48 123 3.705 -0.218 1.777 - 3TET H49 124 3.640 -0.312 1.992 - 3TET H50 125 3.803 0.028 2.190 - 3TET H51 126 3.564 -0.248 2.225 - 3TET H52 127 3.750 -0.072 2.374 - 3TET H53 128 3.722 -0.333 2.400 - 3TET H54 129 3.862 -0.273 2.307 - 3TET H55 130 3.761 -0.409 2.250 - 3TET H56 131 3.609 0.195 1.981 - 3TET H57 132 3.395 0.247 2.100 - 4TET C67 133 3.555 -0.027 2.376 - 4TET O7 134 3.448 -0.056 2.325 - 4TET C68 135 3.574 0.086 2.473 - 4TET C69 136 3.457 0.154 2.524 - 4TET C70 137 3.472 0.260 2.615 - 4TET C71 138 3.597 0.303 2.650 - 4TET C72 139 3.615 0.428 2.736 - 4TET C73 140 3.705 0.444 2.837 - 4TET C74 141 3.722 0.561 2.903 - 4TET C75 142 3.636 0.669 2.881 - 4TET O8 143 3.649 0.779 2.960 - 4TET C76 144 3.527 0.854 2.978 - 4TET C77 145 3.541 0.652 2.785 - 4TET C78 146 3.525 0.532 2.717 - 4TET C79 147 3.801 0.334 2.878 - 4TET C80 148 3.754 0.203 2.918 - 4TET C81 149 3.850 0.102 2.936 - 4TET C82 150 3.985 0.122 2.915 - 4TET C83 151 4.030 0.247 2.868 - 4TET C84 152 3.939 0.355 2.853 - 4TET C85 153 4.173 0.257 2.825 - 4TET N4 154 4.225 0.363 2.909 - 4TET C86 155 4.194 0.298 2.685 - 4TET C87 156 3.711 0.232 2.603 - 4TET C88 157 3.703 0.131 2.512 - 4TET H58 158 3.356 0.116 2.509 - 4TET H59 159 3.388 0.314 2.657 - 4TET H60 160 3.802 0.580 2.975 - 4TET H61 161 3.435 0.797 2.984 - 4TET H62 162 3.514 0.922 2.893 - 4TET H63 163 3.532 0.910 3.073 - 4TET H64 164 3.471 0.731 2.757 - 4TET H65 165 3.449 0.527 2.639 - 4TET H66 166 3.649 0.179 2.928 - 4TET H67 167 3.811 0.005 2.965 - 4TET H68 168 4.047 0.035 2.933 - 4TET H69 169 3.970 0.453 2.819 - 4TET H70 170 4.218 0.158 2.841 - 4TET H71 171 4.202 0.459 2.888 - 4TET H72 172 4.170 0.401 2.657 - 4TET H73 173 4.135 0.231 2.623 - 4TET H74 174 4.297 0.274 2.657 - 4TET H75 175 3.810 0.266 2.636 - 4TET H76 176 3.792 0.077 2.479 - 5CAP C89 177 4.435 0.676 2.806 - 5CAP O9 178 4.341 0.778 2.826 - 5CAP H77 179 4.521 0.709 2.747 - 5CAP H78 180 4.392 0.591 2.752 - 5CAP H79 181 4.474 0.625 2.895 - 6CAP C90 182 4.515 0.588 3.197 - 6CAP C91 183 4.488 0.447 3.153 - 6CAP C92 184 4.459 0.358 3.278 - 6CAP C93 185 4.622 0.400 3.085 - 6CAP O10 186 4.381 0.454 3.056 - 6CAP C94 187 4.327 0.341 3.000 - 6CAP O11 188 4.373 0.228 3.010 - 6CAP H80 189 4.423 0.624 3.244 - 6CAP H81 190 4.539 0.658 3.118 - 6CAP H82 191 4.595 0.585 3.273 - 6CAP H83 192 4.548 0.356 3.341 - 6CAP H84 193 4.435 0.259 3.237 - 6CAP H85 194 4.371 0.395 3.332 - 6CAP H86 195 4.627 0.292 3.063 - 6CAP H87 196 4.639 0.457 2.994 - 6CAP H88 197 4.706 0.416 3.154 - 4.31853 4.31853 4.31853 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 103000.0 - 197 - 1TET C1 1 3.243 1.381 2.648 - 1TET O1 2 3.172 1.283 2.651 - 1TET C2 3 3.389 1.362 2.677 - 1TET C3 4 3.446 1.231 2.668 - 1TET C4 5 3.578 1.209 2.696 - 1TET C5 6 3.663 1.316 2.732 - 1TET C6 7 3.806 1.294 2.777 - 1TET C7 8 3.899 1.203 2.719 - 1TET C8 9 4.024 1.180 2.780 - 1TET C9 10 4.058 1.246 2.899 - 1TET O2 11 4.184 1.217 2.950 - 1TET C10 12 4.232 1.297 3.060 - 1TET C11 13 3.966 1.335 2.958 - 1TET C12 14 3.839 1.352 2.901 - 1TET C13 15 3.877 1.145 2.585 - 1TET C14 16 3.836 1.230 2.481 - 1TET C15 17 3.828 1.182 2.345 - 1TET C16 18 3.860 1.052 2.319 - 1TET C17 19 3.898 0.961 2.419 - 1TET C18 20 3.914 1.017 2.555 - 1TET C19 21 3.920 0.816 2.380 - 1TET N1 22 3.790 0.773 2.328 - 1TET C20 23 3.957 0.731 2.503 - 1TET C21 24 3.607 1.440 2.743 - 1TET C22 25 3.474 1.466 2.715 - 1TET H1 26 3.383 1.148 2.640 - 1TET H2 27 3.620 1.109 2.686 - 1TET H3 28 4.100 1.113 2.742 - 1TET H4 29 4.334 1.265 3.085 - 1TET H5 30 4.168 1.282 3.147 - 1TET H6 31 4.228 1.401 3.027 - 1TET H7 32 3.988 1.380 3.053 - 1TET H8 33 3.767 1.411 2.958 - 1TET H9 34 3.801 1.330 2.503 - 1TET H10 35 3.793 1.253 2.270 - 1TET H11 36 3.845 1.007 2.222 - 1TET H12 37 3.934 0.957 2.642 - 1TET H13 38 4.003 0.812 2.309 - 1TET H14 39 3.723 0.745 2.400 - 1TET H15 40 4.046 0.767 2.556 - 1TET H16 41 3.967 0.626 2.475 - 1TET H17 42 3.879 0.739 2.579 - 1TET H18 43 3.667 1.525 2.775 - 1TET H19 44 3.425 1.563 2.716 - 2TET C23 45 3.766 0.722 2.201 - 2TET O3 46 3.854 0.722 2.114 - 2TET C24 47 3.621 0.696 2.163 - 2TET C25 48 3.600 0.611 2.052 - 2TET C26 49 3.472 0.592 2.005 - 2TET C27 50 3.362 0.658 2.058 - 2TET C28 51 3.231 0.647 2.003 - 2TET C29 52 3.108 0.616 2.073 - 2TET C30 53 2.989 0.611 2.001 - 2TET C31 54 2.986 0.646 1.866 - 2TET O4 55 2.871 0.661 1.792 - 2TET C32 56 2.758 0.572 1.813 - 2TET C33 57 3.106 0.672 1.794 - 2TET C34 58 3.223 0.677 1.868 - 2TET C35 59 3.102 0.590 2.216 - 2TET C36 60 3.008 0.650 2.296 - 2TET C37 61 3.000 0.624 2.435 - 2TET C38 62 3.097 0.547 2.497 - 2TET C39 63 3.190 0.480 2.423 - 2TET C40 64 3.189 0.500 2.278 - 2TET C41 65 3.278 0.373 2.499 - 2TET N2 66 3.393 0.332 2.418 - 2TET C42 67 3.188 0.257 2.520 - 2TET C43 68 3.385 0.741 2.173 - 2TET C44 69 3.515 0.759 2.224 - 2TET H20 70 3.679 0.550 2.010 - 2TET H21 71 3.454 0.528 1.918 - 2TET H22 72 2.902 0.590 2.061 - 2TET H23 73 2.701 0.605 1.901 - 2TET H24 74 2.791 0.471 1.837 - 2TET H25 75 2.696 0.563 1.723 - 2TET H26 76 3.105 0.696 1.688 - 2TET H27 77 3.313 0.701 1.812 - 2TET H28 78 2.936 0.722 2.256 - 2TET H29 79 2.924 0.671 2.498 - 2TET H30 80 3.089 0.537 2.605 - 2TET H31 81 3.265 0.446 2.222 - 2TET H32 82 3.310 0.409 2.597 - 2TET H33 83 3.379 0.250 2.358 - 2TET H34 84 3.133 0.231 2.429 - 2TET H35 85 3.107 0.273 2.592 - 2TET H36 86 3.245 0.169 2.549 - 2TET H37 87 3.298 0.788 2.218 - 2TET H38 88 3.524 0.826 2.309 - 3TET C45 89 3.508 0.406 2.402 - 3TET O5 90 3.520 0.504 2.474 - 3TET C46 91 3.610 0.366 2.298 - 3TET C47 92 3.735 0.426 2.306 - 3TET C48 93 3.834 0.393 2.209 - 3TET C49 94 3.801 0.299 2.107 - 3TET C50 95 3.900 0.264 2.002 - 3TET C51 96 3.921 0.137 1.939 - 3TET C52 97 3.994 0.129 1.828 - 3TET C53 98 4.072 0.235 1.776 - 3TET O6 99 4.148 0.207 1.663 - 3TET C54 100 4.279 0.261 1.661 - 3TET C55 101 4.066 0.357 1.844 - 3TET C56 102 3.974 0.369 1.949 - 3TET C57 103 3.846 0.010 1.975 - 3TET C58 104 3.782 -0.063 1.877 - 3TET C59 105 3.695 -0.167 1.905 - 3TET C60 106 3.673 -0.207 2.034 - 3TET C61 107 3.738 -0.134 2.139 - 3TET C62 108 3.826 -0.030 2.109 - 3TET C63 109 3.710 -0.171 2.289 - 3TET N3 110 3.729 -0.059 2.380 - 3TET C64 111 3.805 -0.279 2.342 - 3TET C65 112 3.677 0.237 2.108 - 3TET C66 113 3.582 0.263 2.208 - 3TET H39 114 3.749 0.499 2.385 - 3TET H40 115 3.932 0.438 2.216 - 3TET H41 116 4.009 0.035 1.775 - 3TET H42 117 4.280 0.357 1.609 - 3TET H43 118 4.353 0.192 1.617 - 3TET H44 119 4.319 0.281 1.761 - 3TET H45 120 4.127 0.436 1.803 - 3TET H46 121 3.961 0.472 1.980 - 3TET H47 122 3.783 -0.033 1.772 - 3TET H48 123 3.643 -0.216 1.824 - 3TET H49 124 3.607 -0.291 2.049 - 3TET H50 125 3.863 0.033 2.189 - 3TET H51 126 3.610 -0.215 2.292 - 3TET H52 127 3.820 -0.053 2.425 - 3TET H53 128 3.802 -0.284 2.452 - 3TET H54 129 3.908 -0.254 2.314 - 3TET H55 130 3.785 -0.376 2.297 - 3TET H56 131 3.653 0.167 2.029 - 3TET H57 132 3.492 0.202 2.205 - 4TET C67 133 3.629 0.013 2.443 - 4TET O7 134 3.509 0.000 2.411 - 4TET C68 135 3.664 0.117 2.546 - 4TET C69 136 3.573 0.177 2.637 - 4TET C70 137 3.608 0.281 2.725 - 4TET C71 138 3.738 0.331 2.728 - 4TET C72 139 3.773 0.451 2.806 - 4TET C73 140 3.891 0.466 2.884 - 4TET C74 141 3.911 0.585 2.952 - 4TET C75 142 3.816 0.688 2.952 - 4TET O8 143 3.857 0.800 3.015 - 4TET C76 144 3.763 0.913 3.029 - 4TET C77 145 3.697 0.673 2.880 - 4TET C78 146 3.676 0.558 2.808 - 4TET C79 147 3.991 0.351 2.893 - 4TET C80 148 4.136 0.372 2.884 - 4TET C81 149 4.229 0.268 2.894 - 4TET C82 150 4.177 0.142 2.913 - 4TET C83 151 4.041 0.114 2.919 - 4TET C84 152 3.947 0.219 2.915 - 4TET C85 153 3.991 -0.029 2.929 - 4TET N4 154 3.941 -0.055 2.792 - 4TET C86 155 3.890 -0.050 3.039 - 4TET C87 156 3.831 0.277 2.638 - 4TET C88 157 3.797 0.170 2.546 - 4TET H58 158 3.472 0.141 2.647 - 4TET H59 159 3.529 0.325 2.785 - 4TET H60 160 4.003 0.597 3.007 - 4TET H61 161 3.715 0.937 2.934 - 4TET H62 162 3.815 1.004 3.061 - 4TET H63 163 3.687 0.882 3.103 - 4TET H64 164 3.622 0.748 2.858 - 4TET H65 165 3.583 0.547 2.753 - 4TET H66 166 4.169 0.474 2.871 - 4TET H67 167 4.333 0.298 2.893 - 4TET H68 168 4.254 0.066 2.921 - 4TET H69 169 3.840 0.209 2.931 - 4TET H70 170 4.076 -0.097 2.943 - 4TET H71 171 3.863 0.007 2.767 - 4TET H72 172 3.849 -0.151 3.037 - 4TET H73 173 3.800 0.011 3.036 - 4TET H74 174 3.927 -0.035 3.141 - 4TET H75 175 3.932 0.318 2.633 - 4TET H76 176 3.869 0.139 2.471 - 5CAP C89 177 3.064 1.528 2.586 - 5CAP O9 178 3.199 1.508 2.631 - 5CAP H77 179 3.045 1.480 2.489 - 5CAP H78 180 3.042 1.634 2.569 - 5CAP H79 181 2.989 1.492 2.656 - 6CAP C90 182 4.224 -0.224 2.501 - 6CAP C91 183 4.241 -0.127 2.617 - 6CAP C92 184 4.244 0.019 2.567 - 6CAP C93 185 4.370 -0.158 2.702 - 6CAP O10 186 4.134 -0.141 2.709 - 6CAP C94 187 4.009 -0.100 2.686 - 6CAP O11 188 3.954 -0.090 2.577 - 6CAP H80 189 4.297 -0.195 2.425 - 6CAP H81 190 4.122 -0.226 2.461 - 6CAP H82 191 4.250 -0.321 2.542 - 6CAP H83 192 4.233 0.091 2.649 - 6CAP H84 193 4.161 0.039 2.499 - 6CAP H85 194 4.342 0.028 2.518 - 6CAP H86 195 4.388 -0.266 2.708 - 6CAP H87 196 4.456 -0.116 2.647 - 6CAP H88 197 4.358 -0.108 2.799 - 4.32983 4.32983 4.32983 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 103400.0 - 197 - 1TET C1 1 3.294 1.466 2.441 - 1TET O1 2 3.229 1.405 2.357 - 1TET C2 3 3.376 1.393 2.533 - 1TET C3 4 3.398 1.257 2.512 - 1TET C4 5 3.491 1.193 2.588 - 1TET C5 6 3.569 1.266 2.684 - 1TET C6 7 3.674 1.198 2.755 - 1TET C7 8 3.774 1.125 2.689 - 1TET C8 9 3.869 1.057 2.772 - 1TET C9 10 3.874 1.063 2.911 - 1TET O2 11 3.979 0.997 2.974 - 1TET C10 12 3.995 1.019 3.116 - 1TET C11 13 3.770 1.133 2.970 - 1TET C12 14 3.673 1.203 2.895 - 1TET C13 15 3.799 1.130 2.542 - 1TET C14 16 3.796 1.248 2.466 - 1TET C15 17 3.818 1.251 2.331 - 1TET C16 18 3.852 1.128 2.268 - 1TET C17 19 3.862 1.009 2.339 - 1TET C18 20 3.825 1.013 2.476 - 1TET C19 21 3.905 0.884 2.271 - 1TET N1 22 3.787 0.803 2.241 - 1TET C20 23 4.003 0.801 2.340 - 1TET C21 24 3.541 1.394 2.712 - 1TET C22 25 3.442 1.461 2.640 - 1TET H1 26 3.343 1.193 2.444 - 1TET H2 27 3.512 1.086 2.590 - 1TET H3 28 3.954 1.005 2.731 - 1TET H4 29 3.997 1.124 3.146 - 1TET H5 30 4.088 0.971 3.144 - 1TET H6 31 3.910 0.972 3.167 - 1TET H7 32 3.759 1.145 3.078 - 1TET H8 33 3.597 1.257 2.951 - 1TET H9 34 3.769 1.342 2.512 - 1TET H10 35 3.817 1.345 2.276 - 1TET H11 36 3.874 1.125 2.161 - 1TET H12 37 3.834 0.923 2.535 - 1TET H13 38 3.949 0.918 2.177 - 1TET H14 39 3.714 0.818 2.311 - 1TET H15 40 4.092 0.861 2.363 - 1TET H16 41 4.025 0.715 2.276 - 1TET H17 42 3.958 0.756 2.430 - 1TET H18 43 3.598 1.447 2.786 - 1TET H19 44 3.433 1.568 2.657 - 2TET C23 45 3.746 0.764 2.115 - 2TET O3 46 3.827 0.754 2.028 - 2TET C24 47 3.601 0.753 2.088 - 2TET C25 48 3.560 0.662 1.982 - 2TET C26 49 3.428 0.647 1.951 - 2TET C27 50 3.333 0.722 2.014 - 2TET C28 51 3.183 0.695 1.984 - 2TET C29 52 3.076 0.670 2.069 - 2TET C30 53 2.951 0.642 2.013 - 2TET C31 54 2.929 0.653 1.876 - 2TET O4 55 2.806 0.619 1.828 - 2TET C32 56 2.771 0.639 1.689 - 2TET C33 57 3.036 0.684 1.793 - 2TET C34 58 3.163 0.700 1.843 - 2TET C35 59 3.089 0.660 2.214 - 2TET C36 60 3.022 0.759 2.289 - 2TET C37 61 3.035 0.755 2.434 - 2TET C38 62 3.114 0.651 2.493 - 2TET C39 63 3.185 0.566 2.411 - 2TET C40 64 3.176 0.571 2.271 - 2TET C41 65 3.273 0.462 2.474 - 2TET N2 66 3.387 0.419 2.397 - 2TET C42 67 3.193 0.338 2.499 - 2TET C43 68 3.372 0.808 2.116 - 2TET C44 69 3.503 0.828 2.146 - 2TET H20 70 3.638 0.607 1.929 - 2TET H21 71 3.395 0.581 1.871 - 2TET H22 72 2.869 0.609 2.075 - 2TET H23 73 2.839 0.589 1.618 - 2TET H24 74 2.770 0.744 1.660 - 2TET H25 75 2.673 0.593 1.679 - 2TET H26 76 3.030 0.696 1.685 - 2TET H27 77 3.237 0.724 1.768 - 2TET H28 78 2.959 0.827 2.232 - 2TET H29 79 2.975 0.816 2.501 - 2TET H30 80 3.113 0.635 2.601 - 2TET H31 81 3.234 0.504 2.207 - 2TET H32 82 3.302 0.500 2.572 - 2TET H33 83 3.380 0.344 2.329 - 2TET H34 84 3.152 0.299 2.406 - 2TET H35 85 3.104 0.347 2.564 - 2TET H36 86 3.260 0.270 2.551 - 2TET H37 87 3.304 0.877 2.165 - 2TET H38 88 3.527 0.914 2.207 - 3TET C45 89 3.513 0.467 2.418 - 3TET O5 90 3.532 0.532 2.525 - 3TET C46 91 3.624 0.449 2.318 - 3TET C47 92 3.757 0.482 2.357 - 3TET C48 93 3.870 0.448 2.277 - 3TET C49 94 3.852 0.380 2.153 - 3TET C50 95 3.961 0.346 2.057 - 3TET C51 96 3.986 0.220 1.993 - 3TET C52 97 4.102 0.209 1.911 - 3TET C53 98 4.188 0.315 1.890 - 3TET O6 99 4.306 0.303 1.821 - 3TET C54 100 4.364 0.174 1.799 - 3TET C55 101 4.157 0.435 1.958 - 3TET C56 102 4.048 0.452 2.032 - 3TET C57 103 3.896 0.099 1.998 - 3TET C58 104 3.835 0.041 1.885 - 3TET C59 105 3.743 -0.058 1.897 - 3TET C60 106 3.710 -0.107 2.025 - 3TET C61 107 3.760 -0.050 2.138 - 3TET C62 108 3.863 0.046 2.125 - 3TET C63 109 3.714 -0.100 2.277 - 3TET N3 110 3.764 -0.011 2.377 - 3TET C64 111 3.771 -0.236 2.309 - 3TET C65 112 3.717 0.351 2.113 - 3TET C66 113 3.606 0.385 2.194 - 3TET H39 114 3.768 0.540 2.449 - 3TET H40 115 3.969 0.472 2.317 - 3TET H41 116 4.118 0.112 1.866 - 3TET H42 117 4.398 0.134 1.895 - 3TET H43 118 4.454 0.182 1.737 - 3TET H44 119 4.302 0.092 1.762 - 3TET H45 120 4.232 0.514 1.949 - 3TET H46 121 4.039 0.550 2.079 - 3TET H47 122 3.857 0.080 1.786 - 3TET H48 123 3.687 -0.106 1.816 - 3TET H49 124 3.636 -0.188 2.027 - 3TET H50 125 3.909 0.085 2.214 - 3TET H51 126 3.605 -0.106 2.281 - 3TET H52 127 3.829 -0.050 2.446 - 3TET H53 128 3.734 -0.280 2.403 - 3TET H54 129 3.881 -0.232 2.312 - 3TET H55 130 3.736 -0.303 2.228 - 3TET H56 131 3.703 0.298 2.019 - 3TET H57 132 3.508 0.348 2.167 - 4TET C67 133 3.682 0.089 2.424 - 4TET O7 134 3.573 0.107 2.378 - 4TET C68 135 3.716 0.168 2.543 - 4TET C69 136 3.619 0.235 2.629 - 4TET C70 137 3.661 0.305 2.743 - 4TET C71 138 3.797 0.321 2.775 - 4TET C72 139 3.827 0.414 2.886 - 4TET C73 140 3.933 0.395 2.975 - 4TET C74 141 3.969 0.495 3.073 - 4TET C75 142 3.898 0.616 3.078 - 4TET O8 143 3.918 0.714 3.170 - 4TET C76 144 3.990 0.682 3.290 - 4TET C77 145 3.799 0.638 2.986 - 4TET C78 146 3.763 0.540 2.891 - 4TET C79 147 4.010 0.266 2.984 - 4TET C80 148 4.151 0.267 2.996 - 4TET C81 149 4.223 0.142 3.009 - 4TET C82 150 4.146 0.026 3.008 - 4TET C83 151 4.010 0.020 2.989 - 4TET C84 152 3.944 0.142 2.973 - 4TET C85 153 3.938 -0.110 2.958 - 4TET N4 154 3.895 -0.115 2.820 - 4TET C86 155 3.819 -0.127 3.046 - 4TET C87 156 3.888 0.261 2.685 - 4TET C88 157 3.851 0.183 2.581 - 4TET H58 158 3.515 0.226 2.595 - 4TET H59 159 3.585 0.359 2.800 - 4TET H60 160 4.047 0.488 3.148 - 4TET H61 161 3.977 0.763 3.364 - 4TET H62 162 4.098 0.668 3.277 - 4TET H63 163 3.953 0.586 3.325 - 4TET H64 164 3.742 0.730 2.992 - 4TET H65 165 3.688 0.566 2.817 - 4TET H66 166 4.206 0.360 2.997 - 4TET H67 167 4.329 0.129 3.025 - 4TET H68 168 4.196 -0.071 3.010 - 4TET H69 169 3.836 0.144 2.961 - 4TET H70 170 4.005 -0.192 2.984 - 4TET H71 171 3.854 -0.025 2.795 - 4TET H72 172 3.768 -0.217 3.012 - 4TET H73 173 3.752 -0.043 3.029 - 4TET H74 174 3.845 -0.127 3.152 - 4TET H75 175 3.995 0.278 2.699 - 4TET H76 176 3.936 0.132 2.535 - 5CAP C89 177 3.218 1.674 2.361 - 5CAP O9 178 3.308 1.600 2.443 - 5CAP H77 179 3.256 1.776 2.356 - 5CAP H78 180 3.116 1.676 2.403 - 5CAP H79 181 3.213 1.634 2.259 - 6CAP C90 182 4.165 -0.248 2.488 - 6CAP C91 183 4.191 -0.237 2.638 - 6CAP C92 184 4.275 -0.110 2.659 - 6CAP C93 185 4.280 -0.354 2.682 - 6CAP O10 186 4.076 -0.242 2.726 - 6CAP C94 187 3.969 -0.159 2.713 - 6CAP O11 188 3.915 -0.126 2.607 - 6CAP H80 189 4.105 -0.337 2.466 - 6CAP H81 190 4.253 -0.242 2.424 - 6CAP H82 191 4.117 -0.155 2.458 - 6CAP H83 192 4.231 -0.022 2.611 - 6CAP H84 193 4.370 -0.125 2.607 - 6CAP H85 194 4.283 -0.087 2.766 - 6CAP H86 195 4.225 -0.449 2.684 - 6CAP H87 196 4.369 -0.361 2.619 - 6CAP H88 197 4.309 -0.339 2.786 - 4.32201 4.32201 4.32201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 103800.0 - 197 - 1TET C1 1 3.289 1.500 2.554 - 1TET O1 2 3.202 1.436 2.499 - 1TET C2 3 3.390 1.431 2.638 - 1TET C3 4 3.400 1.292 2.650 - 1TET C4 5 3.504 1.230 2.716 - 1TET C5 6 3.604 1.310 2.770 - 1TET C6 7 3.715 1.257 2.852 - 1TET C7 8 3.818 1.171 2.804 - 1TET C8 9 3.921 1.137 2.898 - 1TET C9 10 3.916 1.175 3.033 - 1TET O2 11 4.020 1.147 3.121 - 1TET C10 12 4.127 1.058 3.100 - 1TET C11 13 3.816 1.253 3.080 - 1TET C12 14 3.718 1.297 2.991 - 1TET C13 15 3.829 1.120 2.669 - 1TET C14 16 3.824 1.209 2.562 - 1TET C15 17 3.853 1.163 2.429 - 1TET C16 18 3.873 1.032 2.404 - 1TET C17 19 3.869 0.936 2.507 - 1TET C18 20 3.849 0.981 2.640 - 1TET C19 21 3.886 0.786 2.478 - 1TET N1 22 3.770 0.739 2.404 - 1TET C20 23 3.907 0.694 2.595 - 1TET C21 24 3.590 1.453 2.779 - 1TET C22 25 3.483 1.511 2.714 - 1TET H1 26 3.321 1.233 2.604 - 1TET H2 27 3.501 1.122 2.722 - 1TET H3 28 4.014 1.087 2.869 - 1TET H4 29 4.187 1.039 3.188 - 1TET H5 30 4.193 1.091 3.019 - 1TET H6 31 4.089 0.957 3.079 - 1TET H7 32 3.805 1.285 3.183 - 1TET H8 33 3.646 1.363 3.039 - 1TET H9 34 3.804 1.311 2.592 - 1TET H10 35 3.867 1.241 2.355 - 1TET H11 36 3.888 1.004 2.301 - 1TET H12 37 3.849 0.917 2.728 - 1TET H13 38 3.978 0.770 2.421 - 1TET H14 39 3.677 0.752 2.442 - 1TET H15 40 3.976 0.734 2.670 - 1TET H16 41 3.928 0.591 2.566 - 1TET H17 42 3.808 0.683 2.641 - 1TET H18 43 3.661 1.521 2.825 - 1TET H19 44 3.481 1.619 2.710 - 2TET C23 45 3.769 0.730 2.267 - 2TET O3 46 3.871 0.740 2.201 - 2TET C24 47 3.638 0.720 2.201 - 2TET C25 48 3.632 0.624 2.101 - 2TET C26 49 3.516 0.610 2.029 - 2TET C27 50 3.396 0.690 2.060 - 2TET C28 51 3.271 0.667 1.985 - 2TET C29 52 3.146 0.647 2.047 - 2TET C30 53 3.032 0.660 1.961 - 2TET C31 54 3.040 0.685 1.822 - 2TET O4 55 2.915 0.674 1.753 - 2TET C32 56 2.903 0.744 1.631 - 2TET C33 57 3.166 0.700 1.766 - 2TET C34 58 3.281 0.682 1.849 - 2TET C35 59 3.128 0.621 2.191 - 2TET C36 60 3.026 0.691 2.262 - 2TET C37 61 3.009 0.662 2.397 - 2TET C38 62 3.091 0.575 2.464 - 2TET C39 63 3.197 0.511 2.395 - 2TET C40 64 3.218 0.536 2.258 - 2TET C41 65 3.284 0.422 2.474 - 2TET N2 66 3.391 0.379 2.387 - 2TET C42 67 3.214 0.295 2.511 - 2TET C43 68 3.401 0.783 2.162 - 2TET C44 69 3.520 0.802 2.228 - 2TET H20 70 3.726 0.570 2.091 - 2TET H21 71 3.516 0.542 1.944 - 2TET H22 72 2.938 0.633 2.008 - 2TET H23 73 2.927 0.674 1.551 - 2TET H24 74 2.973 0.827 1.633 - 2TET H25 75 2.803 0.791 1.631 - 2TET H26 76 3.174 0.711 1.658 - 2TET H27 77 3.375 0.696 1.796 - 2TET H28 78 2.961 0.762 2.211 - 2TET H29 79 2.933 0.721 2.449 - 2TET H30 80 3.069 0.563 2.569 - 2TET H31 81 3.292 0.491 2.191 - 2TET H32 82 3.331 0.466 2.562 - 2TET H33 83 3.368 0.311 2.314 - 2TET H34 84 3.186 0.244 2.419 - 2TET H35 85 3.123 0.311 2.570 - 2TET H36 86 3.282 0.235 2.572 - 2TET H37 87 3.320 0.843 2.200 - 2TET H38 88 3.526 0.881 2.302 - 3TET C45 89 3.523 0.425 2.392 - 3TET O5 90 3.545 0.520 2.470 - 3TET C46 91 3.629 0.377 2.309 - 3TET C47 92 3.764 0.410 2.333 - 3TET C48 93 3.866 0.356 2.253 - 3TET C49 94 3.840 0.270 2.144 - 3TET C50 95 3.953 0.195 2.077 - 3TET C51 96 3.952 0.062 2.026 - 3TET C52 97 4.064 0.012 1.952 - 3TET C53 98 4.178 0.096 1.939 - 3TET O6 99 4.291 0.062 1.863 - 3TET C54 100 4.280 -0.065 1.785 - 3TET C55 101 4.183 0.224 1.999 - 3TET C56 102 4.068 0.273 2.066 - 3TET C57 103 3.839 -0.025 2.037 - 3TET C58 104 3.773 -0.078 1.921 - 3TET C59 105 3.665 -0.166 1.938 - 3TET C60 106 3.618 -0.193 2.068 - 3TET C61 107 3.682 -0.142 2.182 - 3TET C62 108 3.793 -0.056 2.166 - 3TET C63 109 3.626 -0.166 2.322 - 3TET N3 110 3.656 -0.067 2.413 - 3TET C64 111 3.688 -0.295 2.369 - 3TET C65 112 3.707 0.249 2.117 - 3TET C66 113 3.602 0.297 2.193 - 3TET H39 114 3.784 0.473 2.419 - 3TET H40 115 3.964 0.382 2.294 - 3TET H41 116 4.063 -0.083 1.900 - 3TET H42 117 4.203 -0.050 1.710 - 3TET H43 118 4.253 -0.150 1.849 - 3TET H44 119 4.376 -0.093 1.741 - 3TET H45 120 4.269 0.286 1.979 - 3TET H46 121 4.079 0.373 2.107 - 3TET H47 122 3.806 -0.051 1.820 - 3TET H48 123 3.614 -0.201 1.849 - 3TET H49 124 3.538 -0.264 2.086 - 3TET H50 125 3.839 -0.011 2.253 - 3TET H51 126 3.519 -0.187 2.314 - 3TET H52 127 3.755 -0.060 2.438 - 3TET H53 128 3.658 -0.316 2.473 - 3TET H54 129 3.797 -0.293 2.369 - 3TET H55 130 3.658 -0.378 2.305 - 3TET H56 131 3.687 0.182 2.034 - 3TET H57 132 3.504 0.272 2.151 - 4TET C67 133 3.566 0.013 2.478 - 4TET O7 134 3.445 0.013 2.452 - 4TET C68 135 3.624 0.112 2.568 - 4TET C69 136 3.548 0.156 2.676 - 4TET C70 137 3.593 0.253 2.766 - 4TET C71 138 3.716 0.319 2.740 - 4TET C72 139 3.756 0.426 2.828 - 4TET C73 140 3.889 0.438 2.881 - 4TET C74 141 3.919 0.549 2.957 - 4TET C75 142 3.830 0.654 2.981 - 4TET O8 143 3.879 0.750 3.061 - 4TET C76 144 3.793 0.845 3.122 - 4TET C77 145 3.707 0.649 2.922 - 4TET C78 146 3.669 0.540 2.846 - 4TET C79 147 4.001 0.342 2.862 - 4TET C80 148 4.128 0.386 2.819 - 4TET C81 149 4.231 0.297 2.775 - 4TET C82 150 4.202 0.160 2.777 - 4TET C83 151 4.079 0.110 2.828 - 4TET C84 152 3.985 0.206 2.873 - 4TET C85 153 4.052 -0.038 2.831 - 4TET N4 154 3.975 -0.076 2.721 - 4TET C86 155 3.999 -0.086 2.964 - 4TET C87 156 3.794 0.271 2.626 - 4TET C88 157 3.751 0.165 2.550 - 4TET H58 158 3.450 0.118 2.705 - 4TET H59 159 3.527 0.291 2.844 - 4TET H60 160 4.021 0.552 2.995 - 4TET H61 161 3.701 0.799 3.158 - 4TET H62 162 3.762 0.927 3.055 - 4TET H63 163 3.845 0.885 3.209 - 4TET H64 164 3.634 0.729 2.935 - 4TET H65 165 3.570 0.546 2.799 - 4TET H66 166 4.153 0.492 2.824 - 4TET H67 167 4.329 0.328 2.743 - 4TET H68 168 4.279 0.092 2.743 - 4TET H69 169 3.890 0.176 2.915 - 4TET H70 170 4.148 -0.088 2.818 - 4TET H71 171 3.881 -0.109 2.737 - 4TET H72 172 4.063 -0.053 3.046 - 4TET H73 173 3.996 -0.195 2.965 - 4TET H74 174 3.897 -0.050 2.977 - 4TET H75 175 3.894 0.314 2.610 - 4TET H76 176 3.813 0.144 2.463 - 5CAP C89 177 3.195 1.713 2.489 - 5CAP O9 178 3.305 1.639 2.540 - 5CAP H77 179 3.235 1.809 2.458 - 5CAP H78 180 3.116 1.727 2.564 - 5CAP H79 181 3.149 1.658 2.407 - 6CAP C90 182 4.181 -0.083 2.313 - 6CAP C91 183 4.199 0.010 2.441 - 6CAP C92 184 4.140 0.146 2.418 - 6CAP C93 185 4.354 0.028 2.450 - 6CAP O10 186 4.159 -0.045 2.568 - 6CAP C94 187 4.024 -0.066 2.594 - 6CAP O11 188 3.937 -0.088 2.511 - 6CAP H80 189 4.242 -0.174 2.317 - 6CAP H81 190 4.191 -0.033 2.217 - 6CAP H82 191 4.076 -0.115 2.308 - 6CAP H83 192 4.033 0.138 2.399 - 6CAP H84 193 4.190 0.194 2.333 - 6CAP H85 194 4.154 0.211 2.505 - 6CAP H86 195 4.406 -0.065 2.473 - 6CAP H87 196 4.395 0.055 2.353 - 6CAP H88 197 4.388 0.104 2.520 - 4.33207 4.33207 4.33207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104200.0 - 197 - 1TET C1 1 3.746 1.053 2.036 - 1TET O1 2 3.661 1.024 1.958 - 1TET C2 3 3.702 1.115 2.163 - 1TET C3 4 3.567 1.119 2.206 - 1TET C4 5 3.533 1.183 2.329 - 1TET C5 6 3.631 1.238 2.412 - 1TET C6 7 3.596 1.308 2.539 - 1TET C7 8 3.667 1.278 2.658 - 1TET C8 9 3.628 1.351 2.771 - 1TET C9 10 3.526 1.446 2.772 - 1TET O2 11 3.484 1.516 2.888 - 1TET C10 12 3.459 1.430 2.998 - 1TET C11 13 3.456 1.470 2.650 - 1TET C12 14 3.492 1.407 2.534 - 1TET C13 15 3.779 1.180 2.673 - 1TET C14 16 3.913 1.224 2.714 - 1TET C15 17 4.008 1.130 2.741 - 1TET C16 18 3.978 0.994 2.718 - 1TET C17 19 3.860 0.951 2.656 - 1TET C18 20 3.758 1.047 2.635 - 1TET C19 21 3.841 0.800 2.625 - 1TET N1 22 3.731 0.785 2.528 - 1TET C20 23 3.798 0.740 2.756 - 1TET C21 24 3.766 1.231 2.368 - 1TET C22 25 3.799 1.181 2.241 - 1TET H1 26 3.496 1.068 2.141 - 1TET H2 27 3.428 1.189 2.354 - 1TET H3 28 3.686 1.341 2.863 - 1TET H4 29 3.563 1.412 3.031 - 1TET H5 30 3.407 1.338 2.969 - 1TET H6 31 3.427 1.474 3.094 - 1TET H7 32 3.370 1.537 2.651 - 1TET H8 33 3.444 1.416 2.437 - 1TET H9 34 3.933 1.329 2.736 - 1TET H10 35 4.103 1.159 2.786 - 1TET H11 36 4.049 0.918 2.749 - 1TET H12 37 3.662 1.016 2.596 - 1TET H13 38 3.940 0.764 2.596 - 1TET H14 39 3.638 0.755 2.559 - 1TET H15 40 3.725 0.796 2.815 - 1TET H16 41 3.887 0.721 2.817 - 1TET H17 42 3.748 0.645 2.733 - 1TET H18 43 3.845 1.277 2.428 - 1TET H19 44 3.902 1.187 2.208 - 2TET C23 45 3.748 0.797 2.394 - 2TET O3 46 3.859 0.825 2.348 - 2TET C24 47 3.640 0.779 2.299 - 2TET C25 48 3.507 0.805 2.341 - 2TET C26 49 3.398 0.797 2.247 - 2TET C27 50 3.414 0.761 2.119 - 2TET C28 51 3.300 0.750 2.033 - 2TET C29 52 3.175 0.684 2.058 - 2TET C30 53 3.085 0.667 1.954 - 2TET C31 54 3.095 0.731 1.833 - 2TET O4 55 3.010 0.728 1.726 - 2TET C32 56 2.933 0.607 1.703 - 2TET C33 57 3.211 0.807 1.812 - 2TET C34 58 3.311 0.817 1.911 - 2TET C35 59 3.138 0.631 2.187 - 2TET C36 60 3.032 0.687 2.267 - 2TET C37 61 3.005 0.636 2.393 - 2TET C38 62 3.081 0.538 2.447 - 2TET C39 63 3.187 0.484 2.375 - 2TET C40 64 3.216 0.530 2.243 - 2TET C41 65 3.270 0.371 2.435 - 2TET N2 66 3.399 0.361 2.374 - 2TET C42 67 3.192 0.240 2.412 - 2TET C43 68 3.545 0.733 2.080 - 2TET C44 69 3.661 0.752 2.163 - 2TET H20 70 3.478 0.836 2.441 - 2TET H21 71 3.299 0.824 2.284 - 2TET H22 72 2.997 0.604 1.971 - 2TET H23 73 2.997 0.525 1.734 - 2TET H24 74 2.904 0.593 1.599 - 2TET H25 75 2.838 0.606 1.756 - 2TET H26 76 3.214 0.856 1.715 - 2TET H27 77 3.402 0.869 1.879 - 2TET H28 78 2.959 0.757 2.230 - 2TET H29 79 2.919 0.664 2.452 - 2TET H30 80 3.058 0.496 2.546 - 2TET H31 81 3.297 0.483 2.187 - 2TET H32 82 3.269 0.387 2.542 - 2TET H33 83 3.418 0.278 2.317 - 2TET H34 84 3.117 0.223 2.490 - 2TET H35 85 3.257 0.155 2.434 - 2TET H36 86 3.146 0.235 2.312 - 2TET H37 87 3.563 0.701 1.978 - 2TET H38 88 3.759 0.749 2.118 - 3TET C45 89 3.503 0.444 2.408 - 3TET O5 90 3.495 0.535 2.495 - 3TET C46 91 3.636 0.428 2.340 - 3TET C47 92 3.757 0.465 2.399 - 3TET C48 93 3.871 0.453 2.326 - 3TET C49 94 3.878 0.405 2.192 - 3TET C50 95 4.006 0.389 2.128 - 3TET C51 96 4.049 0.278 2.053 - 3TET C52 97 4.175 0.283 1.993 - 3TET C53 98 4.258 0.395 1.989 - 3TET O6 99 4.373 0.407 1.917 - 3TET C54 100 4.435 0.298 1.842 - 3TET C55 101 4.215 0.507 2.062 - 3TET C56 102 4.093 0.503 2.131 - 3TET C57 103 3.977 0.150 2.047 - 3TET C58 104 3.955 0.091 1.924 - 3TET C59 105 3.888 -0.029 1.914 - 3TET C60 106 3.844 -0.093 2.025 - 3TET C61 107 3.855 -0.036 2.149 - 3TET C62 108 3.927 0.086 2.159 - 3TET C63 109 3.790 -0.103 2.270 - 3TET N3 110 3.778 -0.011 2.384 - 3TET C64 111 3.885 -0.214 2.310 - 3TET C65 112 3.757 0.361 2.138 - 3TET C66 113 3.641 0.380 2.204 - 3TET H39 114 3.753 0.494 2.503 - 3TET H40 115 3.961 0.486 2.377 - 3TET H41 116 4.200 0.190 1.942 - 3TET H42 117 4.527 0.324 1.791 - 3TET H43 118 4.365 0.258 1.767 - 3TET H44 119 4.457 0.217 1.912 - 3TET H45 120 4.275 0.595 2.081 - 3TET H46 121 4.067 0.590 2.192 - 3TET H47 122 3.991 0.131 1.830 - 3TET H48 123 3.872 -0.068 1.814 - 3TET H49 124 3.798 -0.191 2.019 - 3TET H50 125 3.930 0.132 2.257 - 3TET H51 126 3.696 -0.141 2.230 - 3TET H52 127 3.862 -0.001 2.441 - 3TET H53 128 3.917 -0.278 2.227 - 3TET H54 129 3.840 -0.282 2.383 - 3TET H55 130 3.975 -0.172 2.356 - 3TET H56 131 3.764 0.323 2.036 - 3TET H57 132 3.550 0.361 2.147 - 4TET C67 133 3.661 0.054 2.417 - 4TET O7 134 3.561 0.046 2.347 - 4TET C68 135 3.654 0.142 2.538 - 4TET C69 136 3.530 0.169 2.601 - 4TET C70 137 3.524 0.261 2.711 - 4TET C71 138 3.644 0.320 2.762 - 4TET C72 139 3.624 0.410 2.879 - 4TET C73 140 3.714 0.402 2.990 - 4TET C74 141 3.686 0.488 3.092 - 4TET C75 142 3.590 0.588 3.094 - 4TET O8 143 3.593 0.676 3.202 - 4TET C76 144 3.493 0.776 3.201 - 4TET C77 145 3.495 0.590 2.991 - 4TET C78 146 3.512 0.504 2.881 - 4TET C79 147 3.835 0.318 2.997 - 4TET C80 148 3.961 0.386 3.017 - 4TET C81 149 4.075 0.311 3.015 - 4TET C82 150 4.072 0.174 2.997 - 4TET C83 151 3.951 0.106 2.964 - 4TET C84 152 3.832 0.181 2.973 - 4TET C85 153 3.942 -0.042 2.936 - 4TET N4 154 3.914 -0.052 2.797 - 4TET C86 155 3.837 -0.114 3.021 - 4TET C87 156 3.760 0.296 2.697 - 4TET C88 157 3.766 0.211 2.589 - 4TET H58 158 3.442 0.127 2.555 - 4TET H59 159 3.424 0.276 2.750 - 4TET H60 160 3.741 0.486 3.185 - 4TET H61 161 3.476 0.823 3.103 - 4TET H62 162 3.519 0.856 3.271 - 4TET H63 163 3.396 0.736 3.233 - 4TET H64 164 3.414 0.661 2.995 - 4TET H65 165 3.445 0.517 2.797 - 4TET H66 166 3.976 0.493 3.029 - 4TET H67 167 4.167 0.365 3.027 - 4TET H68 168 4.166 0.119 3.002 - 4TET H69 169 3.735 0.133 2.957 - 4TET H70 170 4.039 -0.084 2.965 - 4TET H71 171 3.850 0.018 2.759 - 4TET H72 172 3.823 -0.076 3.123 - 4TET H73 173 3.882 -0.213 3.035 - 4TET H74 174 3.741 -0.111 2.968 - 4TET H75 175 3.844 0.359 2.724 - 4TET H76 176 3.865 0.189 2.551 - 5CAP C89 177 3.914 0.943 1.917 - 5CAP O9 178 3.879 1.040 2.015 - 5CAP H77 179 4.021 0.931 1.898 - 5CAP H78 180 3.877 0.976 1.818 - 5CAP H79 181 3.869 0.847 1.941 - 6CAP C90 182 4.148 -0.323 2.572 - 6CAP C91 183 4.210 -0.225 2.665 - 6CAP C92 184 4.290 -0.121 2.581 - 6CAP C93 185 4.311 -0.305 2.754 - 6CAP O10 186 4.111 -0.169 2.751 - 6CAP C94 187 4.008 -0.089 2.703 - 6CAP O11 188 3.992 -0.042 2.593 - 6CAP H80 189 4.073 -0.283 2.504 - 6CAP H81 190 4.102 -0.402 2.631 - 6CAP H82 191 4.221 -0.368 2.504 - 6CAP H83 192 4.361 -0.065 2.643 - 6CAP H84 193 4.229 -0.041 2.538 - 6CAP H85 194 4.348 -0.165 2.498 - 6CAP H86 195 4.269 -0.367 2.833 - 6CAP H87 196 4.367 -0.373 2.689 - 6CAP H88 197 4.386 -0.240 2.800 - 4.31860 4.31860 4.31860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104400.0 - 197 - 1TET C1 1 4.226 0.749 2.794 - 1TET O1 2 4.181 0.684 2.888 - 1TET C2 3 4.152 0.866 2.749 - 1TET C3 4 4.033 0.906 2.810 - 1TET C4 5 3.968 1.020 2.767 - 1TET C5 6 4.018 1.104 2.662 - 1TET C6 7 3.948 1.224 2.609 - 1TET C7 8 3.808 1.239 2.596 - 1TET C8 9 3.759 1.363 2.549 - 1TET C9 10 3.838 1.474 2.518 - 1TET O2 11 3.785 1.601 2.483 - 1TET C10 12 3.871 1.715 2.513 - 1TET C11 13 3.975 1.453 2.533 - 1TET C12 14 4.033 1.329 2.570 - 1TET C13 15 3.711 1.129 2.620 - 1TET C14 16 3.603 1.137 2.706 - 1TET C15 17 3.516 1.026 2.734 - 1TET C16 18 3.543 0.905 2.673 - 1TET C17 19 3.649 0.899 2.583 - 1TET C18 20 3.734 1.009 2.559 - 1TET C19 21 3.685 0.770 2.521 - 1TET N1 22 3.572 0.737 2.432 - 1TET C20 23 3.707 0.655 2.619 - 1TET C21 24 4.138 1.054 2.600 - 1TET C22 25 4.197 0.932 2.638 - 1TET H1 26 3.989 0.849 2.890 - 1TET H2 27 3.871 1.042 2.812 - 1TET H3 28 3.652 1.381 2.553 - 1TET H4 29 3.818 1.810 2.501 - 1TET H5 30 3.952 1.712 2.439 - 1TET H6 31 3.919 1.707 2.609 - 1TET H7 32 4.049 1.527 2.507 - 1TET H8 33 4.138 1.301 2.572 - 1TET H9 34 3.584 1.231 2.757 - 1TET H10 35 3.433 1.027 2.804 - 1TET H11 36 3.484 0.817 2.700 - 1TET H12 37 3.822 0.999 2.495 - 1TET H13 38 3.778 0.780 2.463 - 1TET H14 39 3.480 0.745 2.475 - 1TET H15 40 3.771 0.688 2.702 - 1TET H16 41 3.750 0.577 2.557 - 1TET H17 42 3.615 0.620 2.669 - 1TET H18 43 4.162 1.101 2.505 - 1TET H19 44 4.281 0.890 2.582 - 2TET C23 45 3.584 0.709 2.300 - 2TET O3 46 3.696 0.692 2.250 - 2TET C24 47 3.468 0.678 2.208 - 2TET C25 48 3.485 0.599 2.093 - 2TET C26 49 3.379 0.578 2.008 - 2TET C27 50 3.246 0.620 2.034 - 2TET C28 51 3.138 0.595 1.942 - 2TET C29 52 3.014 0.543 1.988 - 2TET C30 53 2.910 0.535 1.888 - 2TET C31 54 2.923 0.576 1.757 - 2TET O4 55 2.814 0.576 1.676 - 2TET C32 56 2.828 0.646 1.554 - 2TET C33 57 3.050 0.627 1.720 - 2TET C34 58 3.154 0.639 1.806 - 2TET C35 59 2.991 0.504 2.124 - 2TET C36 60 2.876 0.546 2.193 - 2TET C37 61 2.854 0.506 2.321 - 2TET C38 62 2.944 0.415 2.382 - 2TET C39 63 3.056 0.362 2.313 - 2TET C40 64 3.076 0.409 2.183 - 2TET C41 65 3.153 0.268 2.379 - 2TET N2 66 3.275 0.264 2.303 - 2TET C42 67 3.096 0.126 2.384 - 2TET C43 68 3.230 0.685 2.158 - 2TET C44 69 3.343 0.725 2.236 - 2TET H20 70 3.583 0.562 2.065 - 2TET H21 71 3.389 0.517 1.920 - 2TET H22 72 2.814 0.492 1.913 - 2TET H23 73 2.896 0.584 1.494 - 2TET H24 74 2.873 0.744 1.569 - 2TET H25 75 2.735 0.663 1.499 - 2TET H26 76 3.074 0.666 1.622 - 2TET H27 77 3.247 0.675 1.764 - 2TET H28 78 2.804 0.610 2.141 - 2TET H29 79 2.769 0.548 2.375 - 2TET H30 80 2.922 0.377 2.481 - 2TET H31 81 3.159 0.385 2.116 - 2TET H32 82 3.168 0.299 2.483 - 2TET H33 83 3.277 0.215 2.214 - 2TET H34 84 3.164 0.064 2.442 - 2TET H35 85 3.084 0.081 2.285 - 2TET H36 86 2.997 0.120 2.431 - 2TET H37 87 3.136 0.722 2.196 - 2TET H38 88 3.324 0.785 2.324 - 3TET C45 89 3.390 0.333 2.333 - 3TET O5 90 3.387 0.420 2.423 - 3TET C46 91 3.509 0.312 2.250 - 3TET C47 92 3.631 0.377 2.280 - 3TET C48 93 3.745 0.371 2.192 - 3TET C49 94 3.737 0.305 2.069 - 3TET C50 95 3.851 0.309 1.965 - 3TET C51 96 3.884 0.196 1.884 - 3TET C52 97 3.971 0.220 1.775 - 3TET C53 98 4.045 0.342 1.767 - 3TET O6 99 4.137 0.370 1.667 - 3TET C54 100 4.130 0.284 1.556 - 3TET C55 101 4.019 0.447 1.853 - 3TET C56 102 3.919 0.432 1.946 - 3TET C57 103 3.827 0.063 1.911 - 3TET C58 104 3.781 -0.018 1.806 - 3TET C59 105 3.733 -0.150 1.834 - 3TET C60 106 3.727 -0.201 1.961 - 3TET C61 107 3.784 -0.131 2.064 - 3TET C62 108 3.832 0.001 2.043 - 3TET C63 109 3.780 -0.192 2.206 - 3TET N3 110 3.749 -0.092 2.308 - 3TET C64 111 3.920 -0.250 2.233 - 3TET C65 112 3.622 0.234 2.047 - 3TET C66 113 3.511 0.238 2.132 - 3TET H39 114 3.636 0.439 2.370 - 3TET H40 115 3.837 0.422 2.216 - 3TET H41 116 4.005 0.131 1.723 - 3TET H42 117 4.166 0.185 1.581 - 3TET H43 118 4.189 0.327 1.474 - 3TET H44 119 4.026 0.274 1.522 - 3TET H45 120 4.069 0.542 1.843 - 3TET H46 121 3.895 0.521 2.003 - 3TET H47 122 3.766 0.027 1.708 - 3TET H48 123 3.692 -0.208 1.752 - 3TET H49 124 3.686 -0.301 1.972 - 3TET H50 125 3.862 0.064 2.125 - 3TET H51 126 3.710 -0.276 2.209 - 3TET H52 127 3.827 -0.052 2.362 - 3TET H53 128 3.951 -0.334 2.170 - 3TET H54 129 3.928 -0.288 2.336 - 3TET H55 130 3.999 -0.176 2.227 - 3TET H56 131 3.606 0.183 1.953 - 3TET H57 132 3.420 0.192 2.095 - 4TET C67 133 3.623 -0.057 2.354 - 4TET O7 134 3.529 -0.128 2.319 - 4TET C68 135 3.605 0.044 2.455 - 4TET C69 136 3.485 0.059 2.523 - 4TET C70 137 3.467 0.160 2.613 - 4TET C71 138 3.568 0.243 2.658 - 4TET C72 139 3.546 0.352 2.762 - 4TET C73 140 3.636 0.381 2.863 - 4TET C74 141 3.605 0.485 2.952 - 4TET C75 142 3.482 0.551 2.944 - 4TET O8 143 3.449 0.645 3.042 - 4TET C76 144 3.313 0.692 3.048 - 4TET C77 145 3.392 0.523 2.839 - 4TET C78 146 3.428 0.427 2.744 - 4TET C79 147 3.761 0.299 2.891 - 4TET C80 148 3.739 0.164 2.918 - 4TET C81 149 3.849 0.078 2.951 - 4TET C82 150 3.983 0.123 2.942 - 4TET C83 151 4.008 0.257 2.899 - 4TET C84 152 3.896 0.344 2.877 - 4TET C85 153 4.148 0.306 2.868 - 4TET N4 154 4.191 0.408 2.966 - 4TET C86 155 4.165 0.370 2.730 - 4TET C87 156 3.688 0.232 2.593 - 4TET C88 157 3.709 0.132 2.489 - 4TET H58 158 3.404 -0.008 2.493 - 4TET H59 159 3.367 0.177 2.653 - 4TET H60 160 3.677 0.513 3.027 - 4TET H61 161 3.300 0.739 3.146 - 4TET H62 162 3.244 0.607 3.042 - 4TET H63 163 3.302 0.761 2.964 - 4TET H64 164 3.293 0.566 2.829 - 4TET H65 165 3.353 0.404 2.668 - 4TET H66 166 3.641 0.117 2.921 - 4TET H67 167 3.831 -0.022 2.987 - 4TET H68 168 4.053 0.043 2.957 - 4TET H69 169 3.908 0.447 2.846 - 4TET H70 170 4.224 0.229 2.877 - 4TET H71 171 4.169 0.504 2.942 - 4TET H72 172 4.115 0.309 2.655 - 4TET H73 173 4.272 0.385 2.716 - 4TET H74 174 4.123 0.470 2.720 - 4TET H75 175 3.768 0.300 2.619 - 4TET H76 176 3.810 0.122 2.449 - 5CAP C89 177 4.439 0.640 2.801 - 5CAP O9 178 4.341 0.719 2.732 - 5CAP H77 179 4.528 0.644 2.738 - 5CAP H78 180 4.414 0.534 2.816 - 5CAP H79 181 4.464 0.684 2.898 - 6CAP C90 182 4.439 0.651 3.268 - 6CAP C91 183 4.454 0.514 3.202 - 6CAP C92 184 4.475 0.406 3.310 - 6CAP C93 185 4.582 0.526 3.120 - 6CAP O10 186 4.333 0.502 3.126 - 6CAP C94 187 4.308 0.401 3.042 - 6CAP O11 188 4.381 0.303 3.028 - 6CAP H80 189 4.407 0.730 3.199 - 6CAP H81 190 4.534 0.680 3.315 - 6CAP H82 191 4.355 0.637 3.338 - 6CAP H83 192 4.501 0.318 3.251 - 6CAP H84 193 4.377 0.394 3.358 - 6CAP H85 194 4.555 0.430 3.381 - 6CAP H86 195 4.588 0.449 3.043 - 6CAP H87 196 4.578 0.623 3.069 - 6CAP H88 197 4.676 0.526 3.179 - 4.31188 4.31188 4.31188 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 105400.0 - 197 - 1TET C1 1 3.537 1.098 2.105 - 1TET O1 2 3.414 1.093 2.079 - 1TET C2 3 3.574 1.162 2.236 - 1TET C3 4 3.470 1.178 2.326 - 1TET C4 5 3.488 1.236 2.452 - 1TET C5 6 3.617 1.276 2.485 - 1TET C6 7 3.642 1.340 2.620 - 1TET C7 8 3.745 1.294 2.705 - 1TET C8 9 3.767 1.355 2.836 - 1TET C9 10 3.691 1.460 2.874 - 1TET O2 11 3.726 1.523 2.987 - 1TET C10 12 3.701 1.665 2.986 - 1TET C11 13 3.585 1.502 2.793 - 1TET C12 14 3.559 1.446 2.668 - 1TET C13 15 3.834 1.181 2.669 - 1TET C14 16 3.976 1.200 2.663 - 1TET C15 17 4.063 1.099 2.622 - 1TET C16 18 4.013 0.973 2.594 - 1TET C17 19 3.878 0.949 2.608 - 1TET C18 20 3.784 1.048 2.643 - 1TET C19 21 3.839 0.807 2.581 - 1TET N1 22 3.734 0.807 2.480 - 1TET C20 23 3.799 0.735 2.708 - 1TET C21 24 3.722 1.263 2.393 - 1TET C22 25 3.705 1.207 2.262 - 1TET H1 26 3.372 1.138 2.305 - 1TET H2 27 3.410 1.249 2.525 - 1TET H3 28 3.851 1.322 2.897 - 1TET H4 29 3.756 1.703 3.073 - 1TET H5 30 3.594 1.687 2.997 - 1TET H6 31 3.745 1.718 2.901 - 1TET H7 32 3.524 1.588 2.820 - 1TET H8 33 3.479 1.486 2.606 - 1TET H9 34 4.016 1.296 2.696 - 1TET H10 35 4.168 1.127 2.610 - 1TET H11 36 4.087 0.901 2.561 - 1TET H12 37 3.678 1.029 2.628 - 1TET H13 38 3.925 0.752 2.539 - 1TET H14 39 3.640 0.831 2.513 - 1TET H15 40 3.721 0.793 2.759 - 1TET H16 41 3.888 0.724 2.770 - 1TET H17 42 3.768 0.634 2.681 - 1TET H18 43 3.825 1.270 2.430 - 1TET H19 44 3.787 1.190 2.192 - 2TET C23 45 3.746 0.764 2.350 - 2TET O3 46 3.859 0.734 2.314 - 2TET C24 47 3.623 0.740 2.265 - 2TET C25 48 3.501 0.808 2.285 - 2TET C26 49 3.389 0.791 2.203 - 2TET C27 50 3.397 0.709 2.090 - 2TET C28 51 3.278 0.691 2.002 - 2TET C29 52 3.155 0.657 2.048 - 2TET C30 53 3.044 0.669 1.960 - 2TET C31 54 3.062 0.678 1.826 - 2TET O4 55 2.955 0.667 1.742 - 2TET C32 56 2.986 0.599 1.615 - 2TET C33 57 3.191 0.701 1.774 - 2TET C34 58 3.294 0.708 1.866 - 2TET C35 59 3.127 0.623 2.188 - 2TET C36 60 3.034 0.702 2.264 - 2TET C37 61 3.009 0.671 2.395 - 2TET C38 62 3.077 0.564 2.455 - 2TET C39 63 3.169 0.486 2.387 - 2TET C40 64 3.191 0.520 2.250 - 2TET C41 65 3.244 0.381 2.471 - 2TET N2 66 3.380 0.350 2.417 - 2TET C42 67 3.165 0.244 2.469 - 2TET C43 68 3.521 0.648 2.064 - 2TET C44 69 3.635 0.660 2.148 - 2TET H20 70 3.497 0.871 2.372 - 2TET H21 71 3.294 0.841 2.218 - 2TET H22 72 2.943 0.661 2.000 - 2TET H23 73 2.889 0.586 1.566 - 2TET H24 74 3.041 0.505 1.617 - 2TET H25 75 3.045 0.670 1.555 - 2TET H26 76 3.222 0.712 1.671 - 2TET H27 77 3.393 0.728 1.824 - 2TET H28 78 3.002 0.796 2.220 - 2TET H29 79 2.961 0.738 2.465 - 2TET H30 80 3.046 0.544 2.557 - 2TET H31 81 3.261 0.463 2.188 - 2TET H32 82 3.258 0.417 2.574 - 2TET H33 83 3.401 0.270 2.358 - 2TET H34 84 3.136 0.227 2.364 - 2TET H35 85 3.081 0.254 2.538 - 2TET H36 86 3.232 0.164 2.502 - 2TET H37 87 3.521 0.571 1.986 - 2TET H38 88 3.723 0.601 2.126 - 3TET C45 89 3.490 0.423 2.444 - 3TET O5 90 3.485 0.510 2.530 - 3TET C46 91 3.610 0.397 2.366 - 3TET C47 92 3.742 0.439 2.405 - 3TET C48 93 3.852 0.416 2.323 - 3TET C49 94 3.841 0.341 2.204 - 3TET C50 95 3.955 0.327 2.111 - 3TET C51 96 3.987 0.208 2.034 - 3TET C52 97 4.093 0.221 1.943 - 3TET C53 98 4.181 0.329 1.939 - 3TET O6 99 4.292 0.319 1.856 - 3TET C54 100 4.380 0.427 1.843 - 3TET C55 101 4.144 0.446 2.012 - 3TET C56 102 4.032 0.443 2.093 - 3TET C57 103 3.906 0.087 2.049 - 3TET C58 104 3.850 0.031 1.930 - 3TET C59 105 3.773 -0.086 1.939 - 3TET C60 106 3.756 -0.147 2.063 - 3TET C61 107 3.794 -0.093 2.185 - 3TET C62 108 3.874 0.026 2.178 - 3TET C63 109 3.760 -0.162 2.312 - 3TET N3 110 3.759 -0.062 2.418 - 3TET C64 111 3.858 -0.278 2.332 - 3TET C65 112 3.713 0.298 2.164 - 3TET C66 113 3.597 0.325 2.245 - 3TET H39 114 3.755 0.492 2.498 - 3TET H40 115 3.945 0.456 2.359 - 3TET H41 116 4.121 0.131 1.889 - 3TET H42 117 4.332 0.518 1.806 - 3TET H43 118 4.447 0.396 1.763 - 3TET H44 119 4.437 0.444 1.935 - 3TET H45 120 4.207 0.535 2.005 - 3TET H46 121 4.016 0.531 2.155 - 3TET H47 122 3.867 0.077 1.833 - 3TET H48 123 3.727 -0.134 1.854 - 3TET H49 124 3.691 -0.235 2.062 - 3TET H50 125 3.920 0.070 2.266 - 3TET H51 126 3.661 -0.208 2.316 - 3TET H52 127 3.851 -0.041 2.457 - 3TET H53 128 3.961 -0.245 2.339 - 3TET H54 129 3.857 -0.341 2.243 - 3TET H55 130 3.822 -0.328 2.423 - 3TET H56 131 3.705 0.247 2.069 - 3TET H57 132 3.501 0.289 2.207 - 4TET C67 133 3.648 0.005 2.468 - 4TET O7 134 3.542 -0.017 2.413 - 4TET C68 135 3.654 0.111 2.572 - 4TET C69 136 3.550 0.140 2.655 - 4TET C70 137 3.557 0.247 2.753 - 4TET C71 138 3.675 0.316 2.769 - 4TET C72 139 3.689 0.421 2.873 - 4TET C73 140 3.798 0.427 2.966 - 4TET C74 141 3.792 0.525 3.066 - 4TET C75 142 3.683 0.610 3.080 - 4TET O8 143 3.700 0.706 3.180 - 4TET C76 144 3.587 0.766 3.241 - 4TET C77 145 3.577 0.599 2.988 - 4TET C78 146 3.582 0.510 2.884 - 4TET C79 147 3.902 0.328 2.968 - 4TET C80 148 4.039 0.376 2.971 - 4TET C81 149 4.139 0.286 2.948 - 4TET C82 150 4.112 0.151 2.929 - 4TET C83 151 3.975 0.104 2.932 - 4TET C84 152 3.874 0.189 2.956 - 4TET C85 153 3.957 -0.047 2.909 - 4TET N4 154 3.932 -0.076 2.773 - 4TET C86 155 3.846 -0.101 3.003 - 4TET C87 156 3.779 0.289 2.683 - 4TET C88 157 3.771 0.181 2.592 - 4TET H58 158 3.456 0.089 2.633 - 4TET H59 159 3.466 0.261 2.811 - 4TET H60 160 3.864 0.524 3.146 - 4TET H61 161 3.494 0.738 3.192 - 4TET H62 162 3.597 0.875 3.237 - 4TET H63 163 3.573 0.742 3.347 - 4TET H64 164 3.501 0.675 2.999 - 4TET H65 165 3.505 0.518 2.808 - 4TET H66 166 4.058 0.481 2.988 - 4TET H67 167 4.246 0.306 2.953 - 4TET H68 168 4.197 0.085 2.911 - 4TET H69 169 3.770 0.163 2.950 - 4TET H70 170 4.048 -0.100 2.939 - 4TET H71 171 3.874 -0.004 2.732 - 4TET H72 172 3.746 -0.061 2.987 - 4TET H73 173 3.874 -0.081 3.107 - 4TET H74 174 3.848 -0.210 2.996 - 4TET H75 175 3.868 0.350 2.690 - 4TET H76 176 3.855 0.160 2.526 - 5CAP C89 177 3.603 0.981 1.904 - 5CAP O9 178 3.638 1.054 2.027 - 5CAP H77 179 3.547 1.056 1.843 - 5CAP H78 180 3.541 0.896 1.934 - 5CAP H79 181 3.693 0.944 1.855 - 6CAP C90 182 4.221 -0.236 2.507 - 6CAP C91 183 4.256 -0.180 2.643 - 6CAP C92 184 4.340 -0.046 2.643 - 6CAP C93 185 4.334 -0.285 2.718 - 6CAP O10 186 4.141 -0.165 2.724 - 6CAP C94 187 4.031 -0.093 2.681 - 6CAP O11 188 4.009 -0.029 2.574 - 6CAP H80 189 4.150 -0.319 2.519 - 6CAP H81 190 4.308 -0.281 2.458 - 6CAP H82 191 4.178 -0.154 2.449 - 6CAP H83 192 4.430 -0.044 2.582 - 6CAP H84 193 4.379 -0.021 2.742 - 6CAP H85 194 4.270 0.034 2.615 - 6CAP H86 195 4.430 -0.307 2.672 - 6CAP H87 196 4.336 -0.261 2.825 - 6CAP H88 197 4.280 -0.379 2.704 - 4.32201 4.32201 4.32201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 105800.0 - 197 - 1TET C1 1 3.311 1.120 2.223 - 1TET O1 2 3.187 1.120 2.234 - 1TET C2 3 3.384 1.164 2.340 - 1TET C3 4 3.327 1.185 2.464 - 1TET C4 5 3.403 1.235 2.577 - 1TET C5 6 3.534 1.283 2.552 - 1TET C6 7 3.603 1.343 2.663 - 1TET C7 8 3.744 1.334 2.688 - 1TET C8 9 3.799 1.421 2.780 - 1TET C9 10 3.722 1.514 2.858 - 1TET O2 11 3.776 1.603 2.950 - 1TET C10 12 3.910 1.641 2.957 - 1TET C11 13 3.586 1.523 2.836 - 1TET C12 14 3.530 1.442 2.735 - 1TET C13 15 3.832 1.239 2.621 - 1TET C14 16 3.951 1.277 2.556 - 1TET C15 17 4.030 1.190 2.488 - 1TET C16 18 4.000 1.053 2.496 - 1TET C17 19 3.888 1.006 2.553 - 1TET C18 20 3.801 1.099 2.617 - 1TET C19 21 3.871 0.850 2.560 - 1TET N1 22 3.761 0.812 2.470 - 1TET C20 23 3.852 0.794 2.704 - 1TET C21 24 3.590 1.256 2.431 - 1TET C22 25 3.521 1.202 2.326 - 1TET H1 26 3.221 1.170 2.478 - 1TET H2 27 3.351 1.243 2.671 - 1TET H3 28 3.903 1.406 2.802 - 1TET H4 29 3.934 1.676 2.855 - 1TET H5 30 3.973 1.556 2.988 - 1TET H6 31 3.926 1.719 3.031 - 1TET H7 32 3.531 1.598 2.893 - 1TET H8 33 3.425 1.460 2.719 - 1TET H9 34 3.979 1.382 2.556 - 1TET H10 35 4.116 1.226 2.431 - 1TET H11 36 4.065 0.985 2.442 - 1TET H12 37 3.717 1.051 2.668 - 1TET H13 38 3.960 0.796 2.528 - 1TET H14 39 3.667 0.821 2.511 - 1TET H15 40 3.946 0.811 2.758 - 1TET H16 41 3.835 0.686 2.705 - 1TET H17 42 3.780 0.849 2.763 - 1TET H18 43 3.696 1.272 2.420 - 1TET H19 44 3.575 1.192 2.232 - 2TET C23 45 3.768 0.766 2.347 - 2TET O3 46 3.873 0.725 2.305 - 2TET C24 47 3.645 0.750 2.267 - 2TET C25 48 3.526 0.814 2.303 - 2TET C26 49 3.411 0.788 2.228 - 2TET C27 50 3.418 0.706 2.110 - 2TET C28 51 3.299 0.702 2.030 - 2TET C29 52 3.170 0.681 2.080 - 2TET C30 53 3.059 0.695 1.988 - 2TET C31 54 3.082 0.737 1.856 - 2TET O4 55 2.986 0.744 1.763 - 2TET C32 56 2.852 0.737 1.812 - 2TET C33 57 3.210 0.741 1.805 - 2TET C34 58 3.318 0.737 1.897 - 2TET C35 59 3.141 0.632 2.222 - 2TET C36 60 3.070 0.712 2.313 - 2TET C37 61 3.042 0.662 2.437 - 2TET C38 62 3.092 0.536 2.473 - 2TET C39 63 3.169 0.462 2.394 - 2TET C40 64 3.194 0.510 2.260 - 2TET C41 65 3.235 0.342 2.444 - 2TET N2 66 3.363 0.319 2.382 - 2TET C42 67 3.155 0.214 2.416 - 2TET C43 68 3.537 0.653 2.070 - 2TET C44 69 3.652 0.676 2.151 - 2TET H20 70 3.512 0.877 2.390 - 2TET H21 71 3.316 0.837 2.240 - 2TET H22 72 2.962 0.672 2.032 - 2TET H23 73 2.777 0.785 1.749 - 2TET H24 74 2.844 0.791 1.907 - 2TET H25 75 2.834 0.630 1.822 - 2TET H26 76 3.225 0.750 1.698 - 2TET H27 77 3.416 0.752 1.852 - 2TET H28 78 3.032 0.810 2.285 - 2TET H29 79 2.974 0.707 2.509 - 2TET H30 80 3.076 0.504 2.576 - 2TET H31 81 3.258 0.455 2.191 - 2TET H32 82 3.250 0.358 2.551 - 2TET H33 83 3.363 0.253 2.304 - 2TET H34 84 3.215 0.131 2.453 - 2TET H35 85 3.132 0.195 2.310 - 2TET H36 86 3.058 0.216 2.465 - 2TET H37 87 3.549 0.592 1.983 - 2TET H38 88 3.741 0.625 2.119 - 3TET C45 89 3.474 0.393 2.406 - 3TET O5 90 3.471 0.478 2.493 - 3TET C46 91 3.594 0.374 2.325 - 3TET C47 92 3.716 0.430 2.360 - 3TET C48 93 3.830 0.399 2.287 - 3TET C49 94 3.829 0.324 2.170 - 3TET C50 95 3.955 0.298 2.100 - 3TET C51 96 3.978 0.173 2.036 - 3TET C52 97 4.096 0.154 1.960 - 3TET C53 98 4.193 0.250 1.951 - 3TET O6 99 4.301 0.210 1.878 - 3TET C54 100 4.393 0.307 1.827 - 3TET C55 101 4.175 0.362 2.023 - 3TET C56 102 4.053 0.394 2.092 - 3TET C57 103 3.895 0.056 2.046 - 3TET C58 104 3.858 -0.020 1.932 - 3TET C59 105 3.799 -0.145 1.940 - 3TET C60 106 3.765 -0.198 2.068 - 3TET C61 107 3.789 -0.125 2.185 - 3TET C62 108 3.854 0.006 2.172 - 3TET C63 109 3.736 -0.185 2.315 - 3TET N3 110 3.745 -0.085 2.422 - 3TET C64 111 3.825 -0.300 2.356 - 3TET C65 112 3.708 0.275 2.128 - 3TET C66 113 3.594 0.295 2.206 - 3TET H39 114 3.722 0.499 2.443 - 3TET H40 115 3.924 0.448 2.314 - 3TET H41 116 4.115 0.061 1.908 - 3TET H42 117 4.479 0.264 1.776 - 3TET H43 118 4.434 0.373 1.904 - 3TET H44 119 4.333 0.366 1.756 - 3TET H45 120 4.253 0.436 2.032 - 3TET H46 121 4.046 0.488 2.145 - 3TET H47 122 3.874 0.017 1.833 - 3TET H48 123 3.763 -0.198 1.852 - 3TET H49 124 3.721 -0.297 2.072 - 3TET H50 125 3.870 0.066 2.261 - 3TET H51 126 3.631 -0.212 2.305 - 3TET H52 127 3.836 -0.065 2.463 - 3TET H53 128 3.933 -0.278 2.366 - 3TET H54 129 3.813 -0.384 2.286 - 3TET H55 130 3.790 -0.331 2.455 - 3TET H56 131 3.695 0.214 2.039 - 3TET H57 132 3.500 0.247 2.179 - 4TET C67 133 3.640 0.001 2.457 - 4TET O7 134 3.535 -0.016 2.401 - 4TET C68 135 3.663 0.118 2.549 - 4TET C69 136 3.567 0.165 2.632 - 4TET C70 137 3.592 0.260 2.730 - 4TET C71 138 3.714 0.332 2.729 - 4TET C72 139 3.730 0.449 2.829 - 4TET C73 140 3.848 0.478 2.907 - 4TET C74 141 3.839 0.583 3.003 - 4TET C75 142 3.726 0.663 3.015 - 4TET O8 143 3.702 0.765 3.105 - 4TET C76 144 3.813 0.789 3.196 - 4TET C77 145 3.619 0.634 2.931 - 4TET C78 146 3.620 0.531 2.844 - 4TET C79 147 3.971 0.400 2.903 - 4TET C80 148 4.091 0.468 2.910 - 4TET C81 149 4.216 0.400 2.905 - 4TET C82 150 4.213 0.259 2.913 - 4TET C83 151 4.091 0.186 2.901 - 4TET C84 152 3.973 0.261 2.889 - 4TET C85 153 4.088 0.035 2.895 - 4TET N4 154 4.024 -0.001 2.768 - 4TET C86 155 4.015 -0.033 3.004 - 4TET C87 156 3.812 0.290 2.634 - 4TET C88 157 3.787 0.182 2.542 - 4TET H58 158 3.472 0.112 2.631 - 4TET H59 159 3.511 0.270 2.801 - 4TET H60 160 3.923 0.598 3.070 - 4TET H61 161 3.911 0.803 3.149 - 4TET H62 162 3.822 0.704 3.264 - 4TET H63 163 3.793 0.882 3.250 - 4TET H64 164 3.526 0.689 2.943 - 4TET H65 165 3.530 0.509 2.789 - 4TET H66 166 4.092 0.577 2.921 - 4TET H67 167 4.309 0.453 2.921 - 4TET H68 168 4.307 0.205 2.922 - 4TET H69 169 3.877 0.209 2.889 - 4TET H70 170 4.190 -0.006 2.899 - 4TET H71 171 3.927 0.027 2.757 - 4TET H72 172 3.908 -0.022 2.980 - 4TET H73 173 4.036 0.015 3.100 - 4TET H74 174 4.035 -0.141 3.006 - 4TET H75 175 3.906 0.341 2.638 - 4TET H76 176 3.864 0.141 2.478 - 5CAP C89 177 3.291 1.065 1.997 - 5CAP O9 178 3.379 1.082 2.105 - 5CAP H77 179 3.220 0.982 2.006 - 5CAP H78 180 3.354 1.038 1.912 - 5CAP H79 181 3.244 1.156 1.959 - 6CAP C90 182 4.076 -0.415 2.636 - 6CAP C91 183 4.191 -0.306 2.642 - 6CAP C92 184 4.238 -0.275 2.496 - 6CAP C93 185 4.311 -0.363 2.720 - 6CAP O10 186 4.146 -0.200 2.722 - 6CAP C94 187 4.055 -0.110 2.686 - 6CAP O11 188 3.989 -0.109 2.586 - 6CAP H80 189 4.112 -0.492 2.567 - 6CAP H81 190 3.978 -0.378 2.609 - 6CAP H82 191 4.070 -0.469 2.730 - 6CAP H83 192 4.156 -0.252 2.427 - 6CAP H84 193 4.306 -0.355 2.469 - 6CAP H85 194 4.304 -0.188 2.491 - 6CAP H86 195 4.338 -0.466 2.692 - 6CAP H87 196 4.392 -0.290 2.702 - 6CAP H88 197 4.283 -0.367 2.825 - 4.32506 4.32506 4.32506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106600.0 - 197 - 1TET C1 1 3.908 1.503 2.091 - 1TET O1 2 3.856 1.444 1.994 - 1TET C2 3 3.858 1.470 2.223 - 1TET C3 4 3.777 1.361 2.248 - 1TET C4 5 3.720 1.330 2.371 - 1TET C5 6 3.741 1.421 2.481 - 1TET C6 7 3.681 1.389 2.610 - 1TET C7 8 3.707 1.266 2.682 - 1TET C8 9 3.646 1.248 2.810 - 1TET C9 10 3.564 1.349 2.866 - 1TET O2 11 3.506 1.340 2.987 - 1TET C10 12 3.563 1.239 3.075 - 1TET C11 13 3.540 1.463 2.794 - 1TET C12 14 3.592 1.481 2.667 - 1TET C13 15 3.806 1.162 2.626 - 1TET C14 16 3.935 1.197 2.580 - 1TET C15 17 4.017 1.098 2.529 - 1TET C16 18 3.978 0.962 2.530 - 1TET C17 19 3.851 0.925 2.575 - 1TET C18 20 3.762 1.026 2.625 - 1TET C19 21 3.809 0.776 2.564 - 1TET N1 22 3.689 0.756 2.477 - 1TET C20 23 3.773 0.717 2.704 - 1TET C21 24 3.820 1.533 2.459 - 1TET C22 25 3.881 1.557 2.336 - 1TET H1 26 3.752 1.294 2.167 - 1TET H2 27 3.658 1.242 2.380 - 1TET H3 28 3.660 1.151 2.856 - 1TET H4 29 3.528 1.250 3.178 - 1TET H5 30 3.671 1.251 3.075 - 1TET H6 31 3.543 1.135 3.044 - 1TET H7 32 3.479 1.540 2.841 - 1TET H8 33 3.583 1.572 2.609 - 1TET H9 34 3.966 1.302 2.588 - 1TET H10 35 4.120 1.116 2.500 - 1TET H11 36 4.036 0.891 2.473 - 1TET H12 37 3.662 1.002 2.660 - 1TET H13 38 3.888 0.715 2.519 - 1TET H14 39 3.603 0.777 2.527 - 1TET H15 40 3.680 0.766 2.734 - 1TET H16 41 3.853 0.739 2.774 - 1TET H17 42 3.765 0.608 2.703 - 1TET H18 43 3.833 1.602 2.541 - 1TET H19 44 3.941 1.646 2.319 - 2TET C23 45 3.686 0.749 2.341 - 2TET O3 46 3.794 0.755 2.285 - 2TET C24 47 3.561 0.759 2.265 - 2TET C25 48 3.561 0.716 2.127 - 2TET C26 49 3.445 0.706 2.053 - 2TET C27 50 3.323 0.746 2.111 - 2TET C28 51 3.202 0.747 2.033 - 2TET C29 52 3.087 0.681 2.068 - 2TET C30 53 2.975 0.686 1.983 - 2TET C31 54 2.968 0.773 1.870 - 2TET O4 55 2.853 0.777 1.795 - 2TET C32 56 2.850 0.831 1.662 - 2TET C33 57 3.086 0.832 1.831 - 2TET C34 58 3.205 0.812 1.905 - 2TET C35 59 3.081 0.598 2.183 - 2TET C36 60 2.961 0.603 2.258 - 2TET C37 61 2.933 0.519 2.365 - 2TET C38 62 3.030 0.420 2.396 - 2TET C39 63 3.151 0.410 2.329 - 2TET C40 64 3.178 0.499 2.220 - 2TET C41 65 3.246 0.291 2.367 - 2TET N2 66 3.375 0.314 2.307 - 2TET C42 67 3.196 0.154 2.316 - 2TET C43 68 3.325 0.800 2.250 - 2TET C44 69 3.440 0.798 2.321 - 2TET H20 70 3.658 0.685 2.086 - 2TET H21 71 3.433 0.669 1.952 - 2TET H22 72 2.888 0.629 2.012 - 2TET H23 73 2.876 0.937 1.672 - 2TET H24 74 2.752 0.828 1.615 - 2TET H25 75 2.917 0.778 1.593 - 2TET H26 76 3.098 0.897 1.745 - 2TET H27 77 3.295 0.856 1.863 - 2TET H28 78 2.896 0.688 2.238 - 2TET H29 79 2.841 0.524 2.420 - 2TET H30 80 3.004 0.345 2.469 - 2TET H31 81 3.265 0.485 2.156 - 2TET H32 82 3.261 0.285 2.475 - 2TET H33 83 3.404 0.278 2.216 - 2TET H34 84 3.279 0.085 2.297 - 2TET H35 85 3.142 0.170 2.222 - 2TET H36 86 3.121 0.110 2.382 - 2TET H37 87 3.237 0.844 2.295 - 2TET H38 88 3.431 0.835 2.422 - 3TET C45 89 3.481 0.376 2.372 - 3TET O5 90 3.460 0.424 2.482 - 3TET C46 91 3.620 0.384 2.303 - 3TET C47 92 3.729 0.418 2.374 - 3TET C48 93 3.859 0.409 2.321 - 3TET C49 94 3.877 0.371 2.187 - 3TET C50 95 4.010 0.369 2.134 - 3TET C51 96 4.056 0.266 2.048 - 3TET C52 97 4.181 0.288 1.985 - 3TET C53 98 4.264 0.405 2.001 - 3TET O6 99 4.389 0.421 1.948 - 3TET C54 100 4.428 0.343 1.835 - 3TET C55 101 4.207 0.509 2.086 - 3TET C56 102 4.084 0.487 2.144 - 3TET C57 103 3.984 0.144 2.021 - 3TET C58 104 3.989 0.080 1.900 - 3TET C59 105 3.927 -0.047 1.885 - 3TET C60 106 3.883 -0.116 1.994 - 3TET C61 107 3.883 -0.059 2.122 - 3TET C62 108 3.929 0.074 2.129 - 3TET C63 109 3.828 -0.132 2.245 - 3TET N3 110 3.810 -0.047 2.360 - 3TET C64 111 3.933 -0.240 2.280 - 3TET C65 112 3.768 0.343 2.108 - 3TET C66 113 3.640 0.349 2.165 - 3TET H39 114 3.717 0.449 2.478 - 3TET H40 115 3.944 0.443 2.379 - 3TET H41 116 4.217 0.216 1.911 - 3TET H42 117 4.523 0.382 1.798 - 3TET H43 118 4.354 0.342 1.755 - 3TET H44 119 4.451 0.239 1.859 - 3TET H45 120 4.258 0.603 2.101 - 3TET H46 121 4.040 0.569 2.200 - 3TET H47 122 4.037 0.127 1.815 - 3TET H48 123 3.931 -0.096 1.789 - 3TET H49 124 3.854 -0.220 1.985 - 3TET H50 125 3.930 0.128 2.223 - 3TET H51 126 3.729 -0.176 2.224 - 3TET H52 127 3.871 -0.065 2.440 - 3TET H53 128 3.891 -0.309 2.353 - 3TET H54 129 4.027 -0.197 2.316 - 3TET H55 130 3.947 -0.294 2.186 - 3TET H56 131 3.791 0.311 2.007 - 3TET H57 132 3.554 0.317 2.107 - 4TET C67 133 3.695 0.019 2.387 - 4TET O7 134 3.605 0.017 2.307 - 4TET C68 135 3.676 0.085 2.518 - 4TET C69 136 3.552 0.117 2.576 - 4TET C70 137 3.536 0.189 2.697 - 4TET C71 138 3.652 0.232 2.762 - 4TET C72 139 3.639 0.312 2.895 - 4TET C73 140 3.718 0.282 3.012 - 4TET C74 141 3.701 0.359 3.128 - 4TET C75 142 3.610 0.465 3.136 - 4TET O8 143 3.597 0.531 3.255 - 4TET C76 144 3.505 0.642 3.256 - 4TET C77 145 3.534 0.498 3.017 - 4TET C78 146 3.550 0.423 2.898 - 4TET C79 147 3.812 0.174 3.016 - 4TET C80 148 3.935 0.193 3.063 - 4TET C81 149 4.027 0.090 3.073 - 4TET C82 150 3.998 -0.038 3.029 - 4TET C83 151 3.875 -0.062 2.971 - 4TET C84 152 3.776 0.045 2.964 - 4TET C85 153 3.847 -0.198 2.911 - 4TET N4 154 3.857 -0.177 2.769 - 4TET C86 155 3.707 -0.263 2.939 - 4TET C87 156 3.776 0.208 2.709 - 4TET C88 157 3.786 0.128 2.599 - 4TET H58 158 3.466 0.085 2.519 - 4TET H59 159 3.438 0.212 2.735 - 4TET H60 160 3.751 0.323 3.217 - 4TET H61 161 3.405 0.613 3.222 - 4TET H62 162 3.536 0.726 3.192 - 4TET H63 163 3.492 0.681 3.357 - 4TET H64 164 3.467 0.584 3.012 - 4TET H65 165 3.497 0.455 2.809 - 4TET H66 166 3.968 0.290 3.101 - 4TET H67 167 4.126 0.105 3.114 - 4TET H68 168 4.070 -0.117 3.049 - 4TET H69 169 3.679 0.033 2.919 - 4TET H70 170 3.921 -0.270 2.945 - 4TET H71 171 3.789 -0.115 2.726 - 4TET H72 172 3.724 -0.371 2.927 - 4TET H73 173 3.638 -0.230 2.860 - 4TET H74 174 3.666 -0.243 3.038 - 4TET H75 175 3.864 0.250 2.756 - 4TET H76 176 3.885 0.118 2.557 - 5CAP C89 177 4.040 1.655 1.964 - 5CAP O9 178 3.997 1.605 2.089 - 5CAP H77 179 4.113 1.735 1.977 - 5CAP H78 180 3.955 1.689 1.904 - 5CAP H79 181 4.089 1.571 1.914 - 6CAP C90 182 4.269 -0.235 2.618 - 6CAP C91 183 4.219 -0.165 2.746 - 6CAP C92 184 4.216 -0.015 2.732 - 6CAP C93 185 4.316 -0.201 2.855 - 6CAP O10 186 4.087 -0.220 2.774 - 6CAP C94 187 3.979 -0.179 2.708 - 6CAP O11 188 3.973 -0.136 2.593 - 6CAP H80 189 4.372 -0.201 2.598 - 6CAP H81 190 4.208 -0.221 2.528 - 6CAP H82 191 4.273 -0.342 2.639 - 6CAP H83 192 4.153 0.028 2.653 - 6CAP H84 193 4.319 0.023 2.730 - 6CAP H85 194 4.182 0.021 2.830 - 6CAP H86 195 4.274 -0.164 2.948 - 6CAP H87 196 4.331 -0.309 2.866 - 6CAP H88 197 4.418 -0.161 2.841 - 4.33076 4.33076 4.33076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 107000.0 - 197 - 1TET C1 1 4.162 1.449 2.263 - 1TET O1 2 4.187 1.365 2.172 - 1TET C2 3 4.047 1.432 2.351 - 1TET C3 4 3.971 1.309 2.346 - 1TET C4 5 3.862 1.285 2.429 - 1TET C5 6 3.826 1.376 2.526 - 1TET C6 7 3.706 1.348 2.607 - 1TET C7 8 3.688 1.223 2.674 - 1TET C8 9 3.575 1.209 2.751 - 1TET C9 10 3.479 1.307 2.771 - 1TET O2 11 3.375 1.269 2.853 - 1TET C10 12 3.243 1.324 2.832 - 1TET C11 13 3.495 1.430 2.701 - 1TET C12 14 3.605 1.448 2.621 - 1TET C13 15 3.788 1.117 2.661 - 1TET C14 16 3.928 1.138 2.694 - 1TET C15 17 4.015 1.031 2.694 - 1TET C16 18 3.970 0.901 2.666 - 1TET C17 19 3.834 0.878 2.626 - 1TET C18 20 3.745 0.985 2.631 - 1TET C19 21 3.795 0.735 2.587 - 1TET N1 22 3.702 0.742 2.481 - 1TET C20 23 3.745 0.652 2.701 - 1TET C21 24 3.904 1.494 2.534 - 1TET C22 25 4.013 1.519 2.458 - 1TET H1 26 3.992 1.233 2.273 - 1TET H2 27 3.810 1.191 2.420 - 1TET H3 28 3.566 1.112 2.798 - 1TET H4 29 3.193 1.293 2.739 - 1TET H5 30 3.254 1.432 2.826 - 1TET H6 31 3.177 1.308 2.918 - 1TET H7 32 3.420 1.508 2.712 - 1TET H8 33 3.619 1.540 2.564 - 1TET H9 34 3.964 1.236 2.724 - 1TET H10 35 4.121 1.042 2.713 - 1TET H11 36 4.040 0.819 2.677 - 1TET H12 37 3.639 0.976 2.608 - 1TET H13 38 3.887 0.683 2.560 - 1TET H14 39 3.611 0.700 2.496 - 1TET H15 40 3.722 0.547 2.678 - 1TET H16 41 3.659 0.696 2.754 - 1TET H17 42 3.830 0.651 2.769 - 1TET H18 43 3.877 1.571 2.605 - 1TET H19 44 4.079 1.599 2.487 - 2TET C23 45 3.723 0.752 2.341 - 2TET O3 46 3.831 0.790 2.297 - 2TET C24 47 3.606 0.735 2.255 - 2TET C25 48 3.612 0.686 2.120 - 2TET C26 49 3.493 0.655 2.046 - 2TET C27 50 3.365 0.683 2.104 - 2TET C28 51 3.243 0.682 2.017 - 2TET C29 52 3.114 0.637 2.047 - 2TET C30 53 3.012 0.662 1.947 - 2TET C31 54 3.041 0.702 1.814 - 2TET O4 55 2.937 0.720 1.726 - 2TET C32 56 2.970 0.772 1.590 - 2TET C33 57 3.175 0.734 1.790 - 2TET C34 58 3.270 0.725 1.885 - 2TET C35 59 3.078 0.565 2.166 - 2TET C36 60 2.963 0.592 2.244 - 2TET C37 61 2.924 0.514 2.352 - 2TET C38 62 3.007 0.406 2.391 - 2TET C39 63 3.129 0.382 2.325 - 2TET C40 64 3.161 0.461 2.215 - 2TET C41 65 3.226 0.278 2.382 - 2TET N2 66 3.358 0.286 2.316 - 2TET C42 67 3.167 0.138 2.352 - 2TET C43 68 3.363 0.740 2.233 - 2TET C44 69 3.477 0.759 2.311 - 2TET H20 70 3.713 0.667 2.084 - 2TET H21 71 3.514 0.615 1.948 - 2TET H22 72 2.912 0.624 1.965 - 2TET H23 73 3.015 0.873 1.597 - 2TET H24 74 2.878 0.783 1.534 - 2TET H25 75 3.050 0.713 1.546 - 2TET H26 76 3.209 0.772 1.694 - 2TET H27 77 3.369 0.750 1.847 - 2TET H28 78 2.900 0.676 2.213 - 2TET H29 79 2.833 0.538 2.405 - 2TET H30 80 2.989 0.351 2.482 - 2TET H31 81 3.247 0.438 2.153 - 2TET H32 82 3.241 0.292 2.489 - 2TET H33 83 3.378 0.219 2.242 - 2TET H34 84 3.134 0.138 2.247 - 2TET H35 85 3.078 0.128 2.414 - 2TET H36 86 3.233 0.053 2.376 - 2TET H37 87 3.264 0.769 2.266 - 2TET H38 88 3.463 0.786 2.415 - 3TET C45 89 3.455 0.373 2.363 - 3TET O5 90 3.435 0.448 2.462 - 3TET C46 91 3.582 0.368 2.295 - 3TET C47 92 3.701 0.408 2.361 - 3TET C48 93 3.823 0.405 2.296 - 3TET C49 94 3.832 0.370 2.164 - 3TET C50 95 3.959 0.400 2.091 - 3TET C51 96 4.019 0.305 2.006 - 3TET C52 97 4.130 0.341 1.930 - 3TET C53 98 4.193 0.467 1.949 - 3TET O6 99 4.313 0.516 1.889 - 3TET C54 100 4.398 0.423 1.814 - 3TET C55 101 4.127 0.559 2.028 - 3TET C56 102 4.014 0.527 2.097 - 3TET C57 103 3.979 0.160 2.010 - 3TET C58 104 3.967 0.098 1.888 - 3TET C59 105 3.929 -0.036 1.888 - 3TET C60 106 3.905 -0.103 2.005 - 3TET C61 107 3.915 -0.042 2.131 - 3TET C62 108 3.952 0.094 2.136 - 3TET C63 109 3.885 -0.124 2.255 - 3TET N3 110 3.841 -0.039 2.368 - 3TET C64 111 4.013 -0.197 2.295 - 3TET C65 112 3.716 0.334 2.093 - 3TET C66 113 3.595 0.327 2.163 - 3TET H39 114 3.701 0.437 2.467 - 3TET H40 115 3.912 0.447 2.341 - 3TET H41 116 4.184 0.270 1.868 - 3TET H42 117 4.476 0.483 1.764 - 3TET H43 118 4.339 0.374 1.737 - 3TET H44 119 4.442 0.349 1.881 - 3TET H45 120 4.167 0.659 2.037 - 3TET H46 121 3.975 0.604 2.162 - 3TET H47 122 3.982 0.151 1.795 - 3TET H48 123 3.912 -0.088 1.794 - 3TET H49 124 3.878 -0.207 2.002 - 3TET H50 125 3.959 0.147 2.230 - 3TET H51 126 3.808 -0.198 2.235 - 3TET H52 127 3.898 -0.042 2.453 - 3TET H53 128 3.999 -0.258 2.386 - 3TET H54 129 4.092 -0.124 2.316 - 3TET H55 130 4.043 -0.262 2.212 - 3TET H56 131 3.716 0.312 1.987 - 3TET H57 132 3.503 0.318 2.105 - 4TET C67 133 3.709 0.009 2.387 - 4TET O7 134 3.620 -0.036 2.310 - 4TET C68 135 3.662 0.102 2.498 - 4TET C69 136 3.531 0.113 2.540 - 4TET C70 137 3.496 0.188 2.656 - 4TET C71 138 3.597 0.264 2.721 - 4TET C72 139 3.553 0.349 2.831 - 4TET C73 140 3.614 0.354 2.959 - 4TET C74 141 3.567 0.445 3.057 - 4TET C75 142 3.450 0.519 3.039 - 4TET O8 143 3.394 0.610 3.128 - 4TET C76 144 3.460 0.614 3.253 - 4TET C77 145 3.390 0.513 2.911 - 4TET C78 146 3.439 0.433 2.812 - 4TET C79 147 3.729 0.274 2.996 - 4TET C80 148 3.834 0.330 3.063 - 4TET C81 149 3.949 0.260 3.096 - 4TET C82 150 3.963 0.120 3.057 - 4TET C83 151 3.855 0.059 2.991 - 4TET C84 152 3.739 0.135 2.968 - 4TET C85 153 3.856 -0.086 2.956 - 4TET N4 154 3.861 -0.094 2.813 - 4TET C86 155 3.733 -0.158 3.014 - 4TET C87 156 3.726 0.261 2.674 - 4TET C88 157 3.761 0.178 2.565 - 4TET H58 158 3.459 0.053 2.486 - 4TET H59 159 3.395 0.197 2.692 - 4TET H60 160 3.623 0.454 3.150 - 4TET H61 161 3.563 0.646 3.233 - 4TET H62 162 3.460 0.513 3.298 - 4TET H63 163 3.416 0.684 3.324 - 4TET H64 164 3.302 0.574 2.891 - 4TET H65 165 3.384 0.430 2.719 - 4TET H66 166 3.828 0.436 3.090 - 4TET H67 167 4.029 0.309 3.149 - 4TET H68 168 4.046 0.060 3.095 - 4TET H69 169 3.651 0.087 2.923 - 4TET H70 170 3.938 -0.143 2.998 - 4TET H71 171 3.802 -0.030 2.761 - 4TET H72 172 3.751 -0.266 3.012 - 4TET H73 173 3.642 -0.134 2.958 - 4TET H74 174 3.718 -0.128 3.118 - 4TET H75 175 3.805 0.324 2.713 - 4TET H76 176 3.864 0.174 2.535 - 5CAP C89 177 4.371 1.549 2.219 - 5CAP O9 178 4.252 1.550 2.291 - 5CAP H77 179 4.446 1.606 2.276 - 5CAP H78 180 4.354 1.580 2.115 - 5CAP H79 181 4.416 1.450 2.214 - 6CAP C90 182 4.200 -0.295 2.677 - 6CAP C91 183 4.214 -0.152 2.738 - 6CAP C92 184 4.260 -0.046 2.637 - 6CAP C93 185 4.321 -0.166 2.849 - 6CAP O10 186 4.095 -0.121 2.811 - 6CAP C94 187 3.978 -0.108 2.745 - 6CAP O11 188 3.960 -0.102 2.621 - 6CAP H80 189 4.292 -0.339 2.642 - 6CAP H81 190 4.135 -0.284 2.589 - 6CAP H82 191 4.148 -0.355 2.753 - 6CAP H83 192 4.196 -0.041 2.547 - 6CAP H84 193 4.359 -0.080 2.602 - 6CAP H85 194 4.271 0.049 2.688 - 6CAP H86 195 4.417 -0.198 2.805 - 6CAP H87 196 4.337 -0.073 2.904 - 6CAP H88 197 4.293 -0.245 2.919 - 4.32049 4.32049 4.32049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 107400.0 - 197 - 1TET C1 1 3.751 1.791 2.237 - 1TET O1 2 3.828 1.738 2.159 - 1TET C2 3 3.670 1.708 2.321 - 1TET C3 4 3.656 1.565 2.286 - 1TET C4 5 3.581 1.476 2.366 - 1TET C5 6 3.537 1.521 2.499 - 1TET C6 7 3.474 1.428 2.597 - 1TET C7 8 3.542 1.308 2.640 - 1TET C8 9 3.463 1.222 2.721 - 1TET C9 10 3.349 1.259 2.781 - 1TET O2 11 3.297 1.166 2.871 - 1TET C10 12 3.171 1.194 2.938 - 1TET C11 13 3.292 1.383 2.745 - 1TET C12 14 3.353 1.461 2.650 - 1TET C13 15 3.675 1.259 2.601 - 1TET C14 16 3.781 1.352 2.609 - 1TET C15 17 3.912 1.311 2.565 - 1TET C16 18 3.933 1.174 2.521 - 1TET C17 19 3.824 1.085 2.520 - 1TET C18 20 3.694 1.131 2.552 - 1TET C19 21 3.848 0.943 2.477 - 1TET N1 22 3.739 0.876 2.404 - 1TET C20 23 3.884 0.852 2.596 - 1TET C21 24 3.560 1.657 2.528 - 1TET C22 25 3.612 1.757 2.441 - 1TET H1 26 3.709 1.525 2.200 - 1TET H2 27 3.562 1.377 2.326 - 1TET H3 28 3.512 1.128 2.749 - 1TET H4 29 3.088 1.148 2.884 - 1TET H5 30 3.155 1.301 2.951 - 1TET H6 31 3.163 1.140 3.033 - 1TET H7 32 3.200 1.418 2.792 - 1TET H8 33 3.304 1.554 2.622 - 1TET H9 34 3.770 1.453 2.646 - 1TET H10 35 3.994 1.381 2.558 - 1TET H11 36 4.035 1.147 2.495 - 1TET H12 37 3.611 1.063 2.535 - 1TET H13 38 3.930 0.940 2.405 - 1TET H14 39 3.660 0.838 2.454 - 1TET H15 40 3.894 0.745 2.572 - 1TET H16 41 3.799 0.835 2.662 - 1TET H17 42 3.977 0.886 2.643 - 1TET H18 43 3.521 1.682 2.626 - 1TET H19 44 3.622 1.859 2.474 - 2TET C23 45 3.736 0.857 2.265 - 2TET O3 46 3.840 0.865 2.203 - 2TET C24 47 3.615 0.822 2.189 - 2TET C25 48 3.626 0.734 2.074 - 2TET C26 49 3.506 0.686 2.007 - 2TET C27 50 3.381 0.738 2.047 - 2TET C28 51 3.249 0.701 1.972 - 2TET C29 52 3.125 0.670 2.036 - 2TET C30 53 3.013 0.650 1.956 - 2TET C31 54 3.016 0.661 1.816 - 2TET O4 55 2.899 0.642 1.752 - 2TET C32 56 2.885 0.703 1.623 - 2TET C33 57 3.146 0.689 1.758 - 2TET C34 58 3.253 0.722 1.837 - 2TET C35 59 3.121 0.640 2.181 - 2TET C36 60 3.012 0.692 2.258 - 2TET C37 61 3.005 0.667 2.393 - 2TET C38 62 3.103 0.589 2.452 - 2TET C39 63 3.221 0.553 2.386 - 2TET C40 64 3.224 0.576 2.247 - 2TET C41 65 3.332 0.483 2.462 - 2TET N2 66 3.457 0.469 2.389 - 2TET C42 67 3.285 0.343 2.498 - 2TET C43 68 3.376 0.830 2.152 - 2TET C44 69 3.485 0.873 2.223 - 2TET H20 70 3.723 0.705 2.034 - 2TET H21 71 3.508 0.608 1.930 - 2TET H22 72 2.919 0.628 2.002 - 2TET H23 73 2.783 0.691 1.585 - 2TET H24 74 2.954 0.647 1.559 - 2TET H25 75 2.919 0.807 1.626 - 2TET H26 76 3.157 0.689 1.650 - 2TET H27 77 3.347 0.745 1.789 - 2TET H28 78 2.939 0.757 2.211 - 2TET H29 79 2.918 0.697 2.449 - 2TET H30 80 3.086 0.568 2.557 - 2TET H31 81 3.311 0.531 2.202 - 2TET H32 82 3.350 0.537 2.555 - 2TET H33 83 3.463 0.387 2.329 - 2TET H34 84 3.361 0.286 2.552 - 2TET H35 85 3.266 0.278 2.413 - 2TET H36 86 3.197 0.344 2.564 - 2TET H37 87 3.277 0.873 2.167 - 2TET H38 88 3.475 0.940 2.306 - 3TET C45 89 3.580 0.527 2.420 - 3TET O5 90 3.590 0.597 2.521 - 3TET C46 91 3.704 0.479 2.346 - 3TET C47 92 3.829 0.476 2.409 - 3TET C48 93 3.950 0.437 2.342 - 3TET C49 94 3.947 0.393 2.214 - 3TET C50 95 4.076 0.354 2.144 - 3TET C51 96 4.086 0.231 2.071 - 3TET C52 97 4.209 0.197 2.017 - 3TET C53 98 4.323 0.274 2.040 - 3TET O6 99 4.436 0.220 1.986 - 3TET C54 100 4.572 0.251 2.038 - 3TET C55 101 4.313 0.392 2.108 - 3TET C56 102 4.189 0.431 2.160 - 3TET C57 103 3.973 0.138 2.043 - 3TET C58 104 3.935 0.114 1.913 - 3TET C59 105 3.839 0.018 1.879 - 3TET C60 106 3.777 -0.054 1.984 - 3TET C61 107 3.802 -0.022 2.116 - 3TET C62 108 3.905 0.074 2.143 - 3TET C63 109 3.711 -0.082 2.222 - 3TET N3 110 3.742 -0.032 2.354 - 3TET C64 111 3.726 -0.233 2.238 - 3TET C65 112 3.825 0.394 2.143 - 3TET C66 113 3.708 0.449 2.209 - 3TET H39 114 3.843 0.511 2.511 - 3TET H40 115 4.045 0.440 2.395 - 3TET H41 116 4.223 0.110 1.953 - 3TET H42 117 4.578 0.209 2.138 - 3TET H43 118 4.590 0.358 2.058 - 3TET H44 119 4.645 0.199 1.977 - 3TET H45 120 4.402 0.449 2.133 - 3TET H46 121 4.178 0.524 2.215 - 3TET H47 122 3.991 0.152 1.828 - 3TET H48 123 3.809 -0.007 1.778 - 3TET H49 124 3.702 -0.130 1.964 - 3TET H50 125 3.926 0.103 2.246 - 3TET H51 126 3.609 -0.060 2.188 - 3TET H52 127 3.797 -0.096 2.412 - 3TET H53 128 3.670 -0.270 2.324 - 3TET H54 129 3.831 -0.248 2.263 - 3TET H55 130 3.692 -0.293 2.153 - 3TET H56 131 3.827 0.362 2.039 - 3TET H57 132 3.619 0.460 2.149 - 4TET C67 133 3.696 0.085 2.407 - 4TET O7 134 3.601 0.147 2.356 - 4TET C68 135 3.745 0.133 2.534 - 4TET C69 136 3.681 0.231 2.608 - 4TET C70 137 3.738 0.277 2.728 - 4TET C71 138 3.853 0.221 2.779 - 4TET C72 139 3.903 0.268 2.912 - 4TET C73 140 3.943 0.179 3.019 - 4TET C74 141 3.997 0.240 3.132 - 4TET C75 142 4.017 0.375 3.148 - 4TET O8 143 4.070 0.433 3.260 - 4TET C76 144 4.071 0.363 3.385 - 4TET C77 145 3.975 0.458 3.046 - 4TET C78 146 3.917 0.402 2.936 - 4TET C79 147 3.945 0.031 3.015 - 4TET C80 148 4.047 -0.039 3.078 - 4TET C81 149 4.052 -0.177 3.080 - 4TET C82 150 3.958 -0.256 3.010 - 4TET C83 151 3.858 -0.188 2.938 - 4TET C84 152 3.848 -0.046 2.952 - 4TET C85 153 3.745 -0.266 2.870 - 4TET N4 154 3.753 -0.240 2.724 - 4TET C86 155 3.610 -0.230 2.929 - 4TET C87 156 3.917 0.121 2.703 - 4TET C88 157 3.865 0.076 2.585 - 4TET H58 158 3.589 0.276 2.573 - 4TET H59 159 3.691 0.356 2.784 - 4TET H60 160 4.020 0.176 3.217 - 4TET H61 161 4.062 0.450 3.452 - 4TET H62 162 4.167 0.311 3.390 - 4TET H63 163 3.983 0.300 3.399 - 4TET H64 164 3.992 0.564 3.050 - 4TET H65 165 3.897 0.473 2.857 - 4TET H66 166 4.128 0.008 3.133 - 4TET H67 167 4.114 -0.227 3.154 - 4TET H68 168 3.957 -0.364 3.019 - 4TET H69 169 3.767 0.013 2.909 - 4TET H70 170 3.758 -0.372 2.887 - 4TET H71 171 3.707 -0.159 2.684 - 4TET H72 172 3.536 -0.301 2.890 - 4TET H73 173 3.571 -0.130 2.907 - 4TET H74 174 3.610 -0.240 3.038 - 4TET H75 175 4.009 0.076 2.741 - 4TET H76 176 3.927 0.001 2.534 - 5CAP C89 177 3.860 1.990 2.204 - 5CAP O9 178 3.756 1.921 2.268 - 5CAP H77 179 3.879 2.086 2.255 - 5CAP H78 180 3.834 2.013 2.100 - 5CAP H79 181 3.960 1.947 2.208 - 6CAP C90 182 4.019 -0.504 2.470 - 6CAP C91 183 4.046 -0.441 2.607 - 6CAP C92 184 4.140 -0.315 2.610 - 6CAP C93 185 4.112 -0.551 2.687 - 6CAP O10 186 3.924 -0.410 2.681 - 6CAP C94 187 3.847 -0.306 2.646 - 6CAP O11 188 3.844 -0.252 2.533 - 6CAP H80 189 4.109 -0.535 2.416 - 6CAP H81 190 3.978 -0.425 2.406 - 6CAP H82 191 3.946 -0.585 2.479 - 6CAP H83 192 4.145 -0.273 2.710 - 6CAP H84 193 4.094 -0.233 2.555 - 6CAP H85 194 4.238 -0.336 2.566 - 6CAP H86 195 4.206 -0.583 2.641 - 6CAP H87 196 4.137 -0.514 2.787 - 6CAP H88 197 4.043 -0.636 2.694 - 4.31569 4.31569 4.31569 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108600.0 - 197 - 1TET C1 1 4.178 0.731 2.681 - 1TET O1 2 4.135 0.646 2.756 - 1TET C2 3 4.107 0.869 2.690 - 1TET C3 4 4.000 0.881 2.775 - 1TET C4 5 3.938 1.008 2.793 - 1TET C5 6 3.977 1.122 2.719 - 1TET C6 7 3.908 1.250 2.715 - 1TET C7 8 3.766 1.252 2.708 - 1TET C8 9 3.702 1.373 2.716 - 1TET C9 10 3.772 1.499 2.730 - 1TET O2 11 3.689 1.613 2.733 - 1TET C10 12 3.741 1.726 2.803 - 1TET C11 13 3.910 1.493 2.737 - 1TET C12 14 3.983 1.369 2.733 - 1TET C13 15 3.687 1.130 2.685 - 1TET C14 16 3.574 1.104 2.765 - 1TET C15 17 3.504 0.992 2.754 - 1TET C16 18 3.542 0.891 2.659 - 1TET C17 19 3.649 0.915 2.570 - 1TET C18 20 3.720 1.038 2.585 - 1TET C19 21 3.683 0.804 2.475 - 1TET N1 22 3.578 0.759 2.383 - 1TET C20 23 3.732 0.679 2.546 - 1TET C21 24 4.086 1.105 2.633 - 1TET C22 25 4.156 0.981 2.621 - 1TET H1 26 3.967 0.795 2.829 - 1TET H2 27 3.858 1.012 2.866 - 1TET H3 28 3.594 1.383 2.709 - 1TET H4 29 3.670 1.810 2.811 - 1TET H5 30 3.829 1.756 2.745 - 1TET H6 31 3.777 1.700 2.903 - 1TET H7 32 3.976 1.579 2.744 - 1TET H8 33 4.091 1.377 2.725 - 1TET H9 34 3.547 1.178 2.839 - 1TET H10 35 3.412 0.974 2.809 - 1TET H11 36 3.482 0.802 2.645 - 1TET H12 37 3.803 1.056 2.517 - 1TET H13 38 3.762 0.844 2.410 - 1TET H14 39 3.487 0.748 2.428 - 1TET H15 40 3.767 0.599 2.482 - 1TET H16 41 3.655 0.629 2.605 - 1TET H17 42 3.817 0.701 2.612 - 1TET H18 43 4.127 1.190 2.581 - 1TET H19 44 4.236 0.979 2.548 - 2TET C23 45 3.598 0.703 2.257 - 2TET O3 46 3.713 0.699 2.214 - 2TET C24 47 3.492 0.672 2.162 - 2TET C25 48 3.514 0.589 2.050 - 2TET C26 49 3.411 0.562 1.958 - 2TET C27 50 3.282 0.618 1.976 - 2TET C28 51 3.179 0.577 1.877 - 2TET C29 52 3.043 0.530 1.908 - 2TET C30 53 2.952 0.499 1.809 - 2TET C31 54 2.993 0.501 1.674 - 2TET O4 55 2.895 0.468 1.588 - 2TET C32 56 2.919 0.458 1.451 - 2TET C33 57 3.118 0.557 1.637 - 2TET C34 58 3.206 0.595 1.739 - 2TET C35 59 2.993 0.515 2.041 - 2TET C36 60 2.869 0.568 2.079 - 2TET C37 61 2.827 0.559 2.214 - 2TET C38 62 2.899 0.476 2.300 - 2TET C39 63 3.022 0.419 2.266 - 2TET C40 64 3.067 0.438 2.131 - 2TET C41 65 3.108 0.347 2.365 - 2TET N2 66 3.244 0.306 2.323 - 2TET C42 67 3.042 0.213 2.413 - 2TET C43 68 3.255 0.698 2.094 - 2TET C44 69 3.363 0.721 2.185 - 2TET H20 70 3.615 0.550 2.039 - 2TET H21 71 3.431 0.505 1.868 - 2TET H22 72 2.856 0.456 1.834 - 2TET H23 73 2.834 0.411 1.401 - 2TET H24 74 3.006 0.395 1.437 - 2TET H25 75 2.934 0.551 1.395 - 2TET H26 76 3.145 0.571 1.532 - 2TET H27 77 3.308 0.621 1.707 - 2TET H28 78 2.812 0.631 2.013 - 2TET H29 79 2.736 0.609 2.245 - 2TET H30 80 2.863 0.474 2.403 - 2TET H31 81 3.161 0.393 2.098 - 2TET H32 82 3.121 0.408 2.456 - 2TET H33 83 3.248 0.223 2.264 - 2TET H34 84 2.946 0.231 2.462 - 2TET H35 85 3.110 0.164 2.482 - 2TET H36 86 3.018 0.147 2.329 - 2TET H37 87 3.159 0.742 2.114 - 2TET H38 88 3.342 0.780 2.273 - 3TET C45 89 3.359 0.383 2.332 - 3TET O5 90 3.354 0.485 2.404 - 3TET C46 91 3.488 0.342 2.272 - 3TET C47 92 3.607 0.376 2.325 - 3TET C48 93 3.724 0.342 2.263 - 3TET C49 94 3.729 0.263 2.148 - 3TET C50 95 3.858 0.244 2.073 - 3TET C51 96 3.900 0.122 2.016 - 3TET C52 97 4.017 0.113 1.943 - 3TET C53 98 4.093 0.228 1.911 - 3TET O6 99 4.198 0.216 1.826 - 3TET C54 100 4.267 0.336 1.781 - 3TET C55 101 4.054 0.349 1.971 - 3TET C56 102 3.943 0.354 2.054 - 3TET C57 103 3.815 -0.002 2.017 - 3TET C58 104 3.795 -0.070 1.896 - 3TET C59 105 3.714 -0.189 1.894 - 3TET C60 106 3.659 -0.237 2.016 - 3TET C61 107 3.684 -0.169 2.137 - 3TET C62 108 3.769 -0.055 2.136 - 3TET C63 109 3.624 -0.233 2.259 - 3TET N3 110 3.617 -0.136 2.373 - 3TET C64 111 3.710 -0.351 2.308 - 3TET C65 112 3.606 0.219 2.094 - 3TET C66 113 3.492 0.256 2.160 - 3TET H39 114 3.617 0.430 2.419 - 3TET H40 115 3.821 0.369 2.303 - 3TET H41 116 4.045 0.016 1.903 - 3TET H42 117 4.327 0.382 1.860 - 3TET H43 118 4.204 0.418 1.745 - 3TET H44 119 4.329 0.305 1.695 - 3TET H45 120 4.111 0.439 1.951 - 3TET H46 121 3.910 0.453 2.085 - 3TET H47 122 3.833 -0.037 1.800 - 3TET H48 123 3.695 -0.240 1.800 - 3TET H49 124 3.589 -0.320 2.017 - 3TET H50 125 3.792 0.001 2.226 - 3TET H51 126 3.522 -0.267 2.237 - 3TET H52 127 3.695 -0.123 2.437 - 3TET H53 128 3.703 -0.428 2.232 - 3TET H54 129 3.675 -0.385 2.405 - 3TET H55 130 3.813 -0.316 2.318 - 3TET H56 131 3.599 0.166 1.999 - 3TET H57 132 3.398 0.223 2.114 - 4TET C67 133 3.528 -0.035 2.392 - 4TET O7 134 3.431 -0.034 2.312 - 4TET C68 135 3.546 0.077 2.486 - 4TET C69 136 3.437 0.133 2.548 - 4TET C70 137 3.449 0.226 2.649 - 4TET C71 138 3.569 0.277 2.683 - 4TET C72 139 3.572 0.387 2.782 - 4TET C73 140 3.683 0.404 2.866 - 4TET C74 141 3.684 0.519 2.958 - 4TET C75 142 3.583 0.615 2.953 - 4TET O8 143 3.596 0.721 3.039 - 4TET C76 144 3.714 0.800 3.017 - 4TET C77 145 3.480 0.595 2.860 - 4TET C78 146 3.472 0.483 2.779 - 4TET C79 147 3.784 0.295 2.894 - 4TET C80 148 3.754 0.176 2.954 - 4TET C81 149 3.852 0.082 2.970 - 4TET C82 150 3.977 0.105 2.924 - 4TET C83 151 4.019 0.226 2.869 - 4TET C84 152 3.918 0.326 2.857 - 4TET C85 153 4.167 0.251 2.814 - 4TET N4 154 4.218 0.375 2.873 - 4TET C86 155 4.161 0.253 2.665 - 4TET C87 156 3.684 0.228 2.615 - 4TET C88 157 3.674 0.123 2.522 - 4TET H58 158 3.339 0.107 2.509 - 4TET H59 159 3.353 0.255 2.694 - 4TET H60 160 3.760 0.538 3.032 - 4TET H61 161 3.806 0.744 3.028 - 4TET H62 162 3.722 0.878 3.092 - 4TET H63 163 3.706 0.846 2.917 - 4TET H64 164 3.409 0.677 2.859 - 4TET H65 165 3.393 0.474 2.706 - 4TET H66 166 3.653 0.156 2.989 - 4TET H67 167 3.840 -0.009 3.028 - 4TET H68 168 4.056 0.033 2.939 - 4TET H69 169 3.945 0.420 2.810 - 4TET H70 170 4.226 0.164 2.844 - 4TET H71 171 4.164 0.460 2.860 - 4TET H72 172 4.265 0.260 2.628 - 4TET H73 173 4.116 0.344 2.624 - 4TET H74 174 4.116 0.161 2.627 - 4TET H75 175 3.786 0.258 2.633 - 4TET H76 176 3.765 0.079 2.483 - 5CAP C89 177 4.355 0.590 2.603 - 5CAP O9 178 4.281 0.719 2.595 - 5CAP H77 179 4.371 0.556 2.706 - 5CAP H78 180 4.453 0.598 2.555 - 5CAP H79 181 4.300 0.516 2.546 - 6CAP C90 182 4.434 0.711 3.092 - 6CAP C91 183 4.475 0.577 3.024 - 6CAP C92 184 4.540 0.491 3.129 - 6CAP C93 185 4.565 0.601 2.906 - 6CAP O10 186 4.351 0.520 2.977 - 6CAP C94 187 4.342 0.401 2.919 - 6CAP O11 188 4.422 0.310 2.918 - 6CAP H80 189 4.356 0.694 3.168 - 6CAP H81 190 4.390 0.779 3.019 - 6CAP H82 191 4.511 0.770 3.142 - 6CAP H83 192 4.580 0.401 3.083 - 6CAP H84 193 4.466 0.457 3.202 - 6CAP H85 194 4.619 0.546 3.180 - 6CAP H86 195 4.584 0.505 2.858 - 6CAP H87 196 4.526 0.673 2.832 - 6CAP H88 197 4.661 0.644 2.935 - 4.32439 4.32439 4.32439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 109000.0 - 197 - 1TET C1 1 3.351 1.512 2.416 - 1TET O1 2 3.250 1.446 2.398 - 1TET C2 3 3.445 1.465 2.525 - 1TET C3 4 3.447 1.332 2.551 - 1TET C4 5 3.543 1.280 2.641 - 1TET C5 6 3.633 1.371 2.702 - 1TET C6 7 3.725 1.313 2.801 - 1TET C7 8 3.830 1.223 2.767 - 1TET C8 9 3.908 1.175 2.870 - 1TET C9 10 3.890 1.211 3.001 - 1TET O2 11 3.962 1.134 3.091 - 1TET C10 12 4.009 1.198 3.210 - 1TET C11 13 3.787 1.299 3.035 - 1TET C12 14 3.703 1.355 2.931 - 1TET C13 15 3.843 1.167 2.631 - 1TET C14 16 3.838 1.256 2.522 - 1TET C15 17 3.850 1.203 2.396 - 1TET C16 18 3.858 1.072 2.373 - 1TET C17 19 3.873 0.978 2.473 - 1TET C18 20 3.865 1.026 2.605 - 1TET C19 21 3.886 0.833 2.428 - 1TET N1 22 3.769 0.781 2.368 - 1TET C20 23 3.905 0.747 2.549 - 1TET C21 24 3.626 1.507 2.669 - 1TET C22 25 3.534 1.559 2.587 - 1TET H1 26 3.375 1.270 2.498 - 1TET H2 27 3.559 1.174 2.654 - 1TET H3 28 3.989 1.104 2.859 - 1TET H4 29 3.962 1.147 3.295 - 1TET H5 30 3.981 1.303 3.224 - 1TET H6 31 4.115 1.183 3.234 - 1TET H7 32 3.769 1.332 3.136 - 1TET H8 33 3.629 1.427 2.961 - 1TET H9 34 3.827 1.363 2.537 - 1TET H10 35 3.844 1.282 2.322 - 1TET H11 36 3.873 1.034 2.272 - 1TET H12 37 3.880 0.960 2.689 - 1TET H13 38 3.971 0.816 2.361 - 1TET H14 39 3.685 0.785 2.426 - 1TET H15 40 3.821 0.753 2.619 - 1TET H16 41 3.994 0.776 2.606 - 1TET H17 42 3.927 0.645 2.514 - 1TET H18 43 3.710 1.564 2.708 - 1TET H19 44 3.532 1.664 2.560 - 2TET C23 45 3.756 0.741 2.236 - 2TET O3 46 3.853 0.727 2.163 - 2TET C24 47 3.622 0.710 2.185 - 2TET C25 48 3.607 0.638 2.064 - 2TET C26 49 3.477 0.618 2.010 - 2TET C27 50 3.365 0.692 2.052 - 2TET C28 51 3.232 0.668 1.990 - 2TET C29 52 3.107 0.633 2.058 - 2TET C30 53 2.986 0.609 1.980 - 2TET C31 54 2.992 0.630 1.839 - 2TET O4 55 2.878 0.603 1.769 - 2TET C32 56 2.890 0.559 1.638 - 2TET C33 57 3.111 0.666 1.777 - 2TET C34 58 3.231 0.682 1.854 - 2TET C35 59 3.100 0.607 2.202 - 2TET C36 60 3.013 0.680 2.281 - 2TET C37 61 2.996 0.661 2.416 - 2TET C38 62 3.075 0.559 2.479 - 2TET C39 63 3.168 0.487 2.407 - 2TET C40 64 3.180 0.512 2.268 - 2TET C41 65 3.254 0.378 2.475 - 2TET N2 66 3.379 0.344 2.396 - 2TET C42 67 3.171 0.247 2.483 - 2TET C43 68 3.382 0.770 2.170 - 2TET C44 69 3.509 0.773 2.236 - 2TET H20 70 3.695 0.594 2.020 - 2TET H21 71 3.464 0.548 1.928 - 2TET H22 72 2.891 0.588 2.026 - 2TET H23 73 2.952 0.468 1.626 - 2TET H24 74 2.938 0.631 1.571 - 2TET H25 75 2.796 0.525 1.595 - 2TET H26 76 3.124 0.683 1.670 - 2TET H27 77 3.317 0.706 1.792 - 2TET H28 78 2.963 0.764 2.235 - 2TET H29 79 2.924 0.716 2.477 - 2TET H30 80 3.058 0.532 2.583 - 2TET H31 81 3.247 0.449 2.209 - 2TET H32 82 3.288 0.408 2.574 - 2TET H33 83 3.370 0.274 2.322 - 2TET H34 84 3.079 0.257 2.543 - 2TET H35 85 3.233 0.165 2.521 - 2TET H36 86 3.160 0.217 2.378 - 2TET H37 87 3.301 0.829 2.214 - 2TET H38 88 3.516 0.844 2.318 - 3TET C45 89 3.496 0.414 2.406 - 3TET O5 90 3.516 0.499 2.495 - 3TET C46 91 3.599 0.388 2.304 - 3TET C47 92 3.732 0.435 2.321 - 3TET C48 93 3.830 0.415 2.221 - 3TET C49 94 3.805 0.334 2.101 - 3TET C50 95 3.906 0.316 1.998 - 3TET C51 96 3.919 0.194 1.927 - 3TET C52 97 4.004 0.189 1.817 - 3TET C53 98 4.076 0.299 1.776 - 3TET O6 99 4.150 0.275 1.662 - 3TET C54 100 4.233 0.385 1.618 - 3TET C55 101 4.069 0.425 1.847 - 3TET C56 102 3.987 0.428 1.960 - 3TET C57 103 3.846 0.070 1.965 - 3TET C58 104 3.777 0.004 1.869 - 3TET C59 105 3.710 -0.116 1.895 - 3TET C60 106 3.720 -0.164 2.027 - 3TET C61 107 3.792 -0.097 2.128 - 3TET C62 108 3.845 0.027 2.098 - 3TET C63 109 3.805 -0.149 2.274 - 3TET N3 110 3.815 -0.056 2.389 - 3TET C64 111 3.912 -0.259 2.272 - 3TET C65 112 3.672 0.280 2.090 - 3TET C66 113 3.579 0.305 2.192 - 3TET H39 114 3.754 0.500 2.405 - 3TET H40 115 3.931 0.449 2.234 - 3TET H41 116 4.027 0.092 1.775 - 3TET H42 117 4.262 0.373 1.514 - 3TET H43 118 4.317 0.389 1.688 - 3TET H44 119 4.178 0.480 1.617 - 3TET H45 120 4.133 0.507 1.817 - 3TET H46 121 3.986 0.522 2.012 - 3TET H47 122 3.776 0.039 1.766 - 3TET H48 123 3.674 -0.174 1.811 - 3TET H49 124 3.673 -0.258 2.054 - 3TET H50 125 3.897 0.082 2.175 - 3TET H51 126 3.711 -0.203 2.294 - 3TET H52 127 3.894 -0.066 2.453 - 3TET H53 128 4.011 -0.217 2.288 - 3TET H54 129 3.911 -0.321 2.183 - 3TET H55 130 3.893 -0.323 2.358 - 3TET H56 131 3.646 0.213 2.008 - 3TET H57 132 3.484 0.253 2.190 - 4TET C67 133 3.726 0.047 2.415 - 4TET O7 134 3.623 0.050 2.343 - 4TET C68 135 3.741 0.149 2.522 - 4TET C69 136 3.643 0.197 2.600 - 4TET C70 137 3.667 0.290 2.701 - 4TET C71 138 3.791 0.340 2.729 - 4TET C72 139 3.814 0.438 2.829 - 4TET C73 140 3.914 0.433 2.932 - 4TET C74 141 3.923 0.543 3.018 - 4TET C75 142 3.846 0.661 3.007 - 4TET O8 143 3.882 0.768 3.090 - 4TET C76 144 3.781 0.868 3.112 - 4TET C77 145 3.748 0.661 2.901 - 4TET C78 146 3.734 0.550 2.822 - 4TET C79 147 3.995 0.312 2.957 - 4TET C80 148 4.123 0.319 2.999 - 4TET C81 149 4.207 0.205 3.020 - 4TET C82 150 4.149 0.079 3.009 - 4TET C83 151 4.011 0.066 2.976 - 4TET C84 152 3.938 0.179 2.947 - 4TET C85 153 3.939 -0.066 2.956 - 4TET N4 154 3.910 -0.077 2.815 - 4TET C86 155 3.811 -0.076 3.041 - 4TET C87 156 3.898 0.291 2.647 - 4TET C88 157 3.873 0.199 2.549 - 4TET H58 158 3.544 0.157 2.583 - 4TET H59 159 3.584 0.326 2.759 - 4TET H60 160 3.998 0.542 3.096 - 4TET H61 161 3.779 0.929 3.021 - 4TET H62 162 3.797 0.930 3.200 - 4TET H63 163 3.683 0.821 3.130 - 4TET H64 164 3.685 0.746 2.879 - 4TET H65 165 3.659 0.556 2.745 - 4TET H66 166 4.172 0.413 3.019 - 4TET H67 167 4.313 0.222 3.037 - 4TET H68 168 4.209 -0.011 3.016 - 4TET H69 169 3.836 0.174 2.911 - 4TET H70 170 4.005 -0.146 2.992 - 4TET H71 171 3.881 0.013 2.777 - 4TET H72 172 3.788 -0.182 3.059 - 4TET H73 173 3.730 -0.020 2.994 - 4TET H74 174 3.829 -0.023 3.136 - 4TET H75 175 3.994 0.340 2.657 - 4TET H76 176 3.958 0.170 2.487 - 5CAP C89 177 3.308 1.644 2.228 - 5CAP O9 178 3.374 1.630 2.353 - 5CAP H77 179 3.335 1.732 2.167 - 5CAP H78 180 3.200 1.643 2.234 - 5CAP H79 181 3.339 1.563 2.162 - 6CAP C90 182 4.120 -0.366 2.585 - 6CAP C91 183 4.172 -0.308 2.712 - 6CAP C92 184 4.293 -0.217 2.671 - 6CAP C93 185 4.223 -0.421 2.805 - 6CAP O10 186 4.068 -0.245 2.790 - 6CAP C94 187 3.990 -0.148 2.733 - 6CAP O11 188 3.988 -0.113 2.614 - 6CAP H80 189 4.196 -0.437 2.548 - 6CAP H81 190 4.104 -0.295 2.505 - 6CAP H82 191 4.032 -0.429 2.607 - 6CAP H83 192 4.324 -0.149 2.750 - 6CAP H84 193 4.269 -0.162 2.580 - 6CAP H85 194 4.383 -0.278 2.654 - 6CAP H86 195 4.137 -0.479 2.838 - 6CAP H87 196 4.295 -0.487 2.756 - 6CAP H88 197 4.278 -0.381 2.892 - 4.33338 4.33338 4.33338 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 113600.0 - 197 - 1TET C1 1 4.304 1.117 2.464 - 1TET O1 2 4.339 1.065 2.567 - 1TET C2 3 4.194 1.209 2.470 - 1TET C3 4 4.103 1.217 2.583 - 1TET C4 5 3.995 1.307 2.591 - 1TET C5 6 3.968 1.386 2.477 - 1TET C6 7 3.858 1.473 2.476 - 1TET C7 8 3.725 1.430 2.521 - 1TET C8 9 3.627 1.533 2.541 - 1TET C9 10 3.645 1.666 2.505 - 1TET O2 11 3.537 1.748 2.517 - 1TET C10 12 3.554 1.877 2.452 - 1TET C11 13 3.777 1.696 2.464 - 1TET C12 14 3.878 1.604 2.449 - 1TET C13 15 3.693 1.288 2.545 - 1TET C14 16 3.618 1.251 2.655 - 1TET C15 17 3.579 1.117 2.663 - 1TET C16 18 3.609 1.020 2.569 - 1TET C17 19 3.689 1.054 2.462 - 1TET C18 20 3.731 1.185 2.453 - 1TET C19 21 3.727 0.945 2.363 - 1TET N1 22 3.614 0.894 2.294 - 1TET C20 23 3.813 0.839 2.429 - 1TET C21 24 4.058 1.384 2.367 - 1TET C22 25 4.174 1.302 2.364 - 1TET H1 26 4.121 1.142 2.660 - 1TET H2 27 3.933 1.311 2.680 - 1TET H3 28 3.527 1.509 2.577 - 1TET H4 29 3.460 1.931 2.468 - 1TET H5 30 3.572 1.872 2.344 - 1TET H6 31 3.634 1.941 2.491 - 1TET H7 32 3.809 1.792 2.424 - 1TET H8 33 3.980 1.630 2.420 - 1TET H9 34 3.581 1.320 2.729 - 1TET H10 35 3.523 1.092 2.753 - 1TET H11 36 3.562 0.922 2.578 - 1TET H12 37 3.787 1.212 2.364 - 1TET H13 38 3.788 0.988 2.284 - 1TET H14 39 3.522 0.918 2.331 - 1TET H15 40 3.751 0.759 2.475 - 1TET H16 41 3.874 0.891 2.502 - 1TET H17 42 3.879 0.788 2.358 - 1TET H18 43 4.035 1.456 2.290 - 1TET H19 44 4.248 1.312 2.286 - 2TET C23 45 3.614 0.805 2.189 - 2TET O3 46 3.720 0.795 2.126 - 2TET C24 47 3.478 0.762 2.137 - 2TET C25 48 3.470 0.696 2.007 - 2TET C26 49 3.349 0.653 1.952 - 2TET C27 50 3.232 0.667 2.023 - 2TET C28 51 3.108 0.619 1.968 - 2TET C29 52 3.014 0.540 2.043 - 2TET C30 53 2.889 0.508 1.983 - 2TET C31 54 2.855 0.555 1.859 - 2TET O4 55 2.738 0.525 1.798 - 2TET C32 56 2.655 0.408 1.834 - 2TET C33 57 2.950 0.625 1.785 - 2TET C34 58 3.073 0.658 1.839 - 2TET C35 59 3.029 0.501 2.187 - 2TET C36 60 2.925 0.531 2.278 - 2TET C37 61 2.942 0.489 2.412 - 2TET C38 62 3.047 0.407 2.454 - 2TET C39 63 3.148 0.377 2.366 - 2TET C40 64 3.141 0.432 2.233 - 2TET C41 65 3.269 0.293 2.405 - 2TET N2 66 3.387 0.342 2.332 - 2TET C42 67 3.248 0.154 2.362 - 2TET C43 68 3.236 0.740 2.144 - 2TET C44 69 3.360 0.778 2.200 - 2TET H20 70 3.561 0.678 1.949 - 2TET H21 71 3.355 0.598 1.859 - 2TET H22 72 2.814 0.455 2.040 - 2TET H23 73 2.558 0.398 1.784 - 2TET H24 74 2.638 0.411 1.942 - 2TET H25 75 2.711 0.315 1.815 - 2TET H26 76 2.931 0.662 1.684 - 2TET H27 77 3.138 0.726 1.786 - 2TET H28 78 2.832 0.575 2.243 - 2TET H29 79 2.869 0.513 2.489 - 2TET H30 80 3.050 0.367 2.555 - 2TET H31 81 3.222 0.407 2.166 - 2TET H32 82 3.289 0.300 2.512 - 2TET H33 83 3.432 0.282 2.264 - 2TET H34 84 3.338 0.095 2.381 - 2TET H35 85 3.222 0.153 2.257 - 2TET H36 86 3.167 0.108 2.420 - 2TET H37 87 3.146 0.754 2.203 - 2TET H38 88 3.357 0.819 2.301 - 3TET C45 89 3.477 0.437 2.380 - 3TET O5 90 3.459 0.487 2.489 - 3TET C46 91 3.599 0.453 2.298 - 3TET C47 92 3.719 0.495 2.365 - 3TET C48 93 3.839 0.506 2.287 - 3TET C49 94 3.842 0.462 2.153 - 3TET C50 95 3.969 0.468 2.075 - 3TET C51 96 4.004 0.375 1.971 - 3TET C52 97 4.130 0.399 1.910 - 3TET C53 98 4.211 0.501 1.945 - 3TET O6 99 4.322 0.521 1.871 - 3TET C54 100 4.412 0.408 1.860 - 3TET C55 101 4.167 0.589 2.041 - 3TET C56 102 4.048 0.576 2.109 - 3TET C57 103 3.935 0.254 1.942 - 3TET C58 104 3.920 0.208 1.813 - 3TET C59 105 3.861 0.085 1.790 - 3TET C60 106 3.817 -0.001 1.889 - 3TET C61 107 3.835 0.035 2.028 - 3TET C62 108 3.893 0.163 2.044 - 3TET C63 109 3.801 -0.058 2.142 - 3TET N3 110 3.755 0.006 2.270 - 3TET C64 111 3.924 -0.137 2.182 - 3TET C65 112 3.722 0.417 2.096 - 3TET C66 113 3.604 0.415 2.163 - 3TET H39 114 3.721 0.528 2.467 - 3TET H40 115 3.930 0.545 2.333 - 3TET H41 116 4.167 0.337 1.829 - 3TET H42 117 4.399 0.349 1.769 - 3TET H43 118 4.402 0.346 1.949 - 3TET H44 119 4.514 0.446 1.857 - 3TET H45 120 4.216 0.680 2.077 - 3TET H46 121 4.019 0.657 2.175 - 3TET H47 122 3.951 0.270 1.729 - 3TET H48 123 3.855 0.051 1.688 - 3TET H49 124 3.766 -0.091 1.858 - 3TET H50 125 3.912 0.198 2.145 - 3TET H51 126 3.726 -0.133 2.115 - 3TET H52 127 3.811 0.086 2.297 - 3TET H53 128 3.903 -0.210 2.261 - 3TET H54 129 4.005 -0.070 2.211 - 3TET H55 130 3.961 -0.192 2.096 - 3TET H56 131 3.710 0.386 1.993 - 3TET H57 132 3.514 0.394 2.104 - 4TET C67 133 3.658 -0.042 2.345 - 4TET O7 134 3.605 -0.149 2.312 - 4TET C68 135 3.621 0.029 2.467 - 4TET C69 136 3.546 -0.030 2.564 - 4TET C70 137 3.520 0.029 2.690 - 4TET C71 138 3.570 0.158 2.723 - 4TET C72 139 3.546 0.219 2.854 - 4TET C73 140 3.564 0.157 2.978 - 4TET C74 141 3.523 0.231 3.091 - 4TET C75 142 3.457 0.354 3.091 - 4TET O8 143 3.412 0.410 3.211 - 4TET C76 144 3.316 0.521 3.207 - 4TET C77 145 3.454 0.416 2.966 - 4TET C78 146 3.495 0.349 2.852 - 4TET C79 147 3.640 0.030 2.989 - 4TET C80 148 3.597 -0.067 3.073 - 4TET C81 149 3.676 -0.178 3.101 - 4TET C82 150 3.799 -0.197 3.030 - 4TET C83 151 3.850 -0.101 2.954 - 4TET C84 152 3.768 0.014 2.935 - 4TET C85 153 3.985 -0.115 2.896 - 4TET N4 154 4.069 -0.065 3.001 - 4TET C86 155 4.011 -0.044 2.763 - 4TET C87 156 3.652 0.220 2.624 - 4TET C88 157 3.674 0.156 2.507 - 4TET H58 158 3.507 -0.128 2.540 - 4TET H59 159 3.461 -0.022 2.766 - 4TET H60 160 3.533 0.188 3.191 - 4TET H61 161 3.230 0.476 3.158 - 4TET H62 162 3.354 0.610 3.156 - 4TET H63 163 3.284 0.543 3.310 - 4TET H64 164 3.422 0.518 2.955 - 4TET H65 165 3.494 0.406 2.760 - 4TET H66 166 3.496 -0.054 3.112 - 4TET H67 167 3.639 -0.257 3.164 - 4TET H68 168 3.855 -0.288 3.049 - 4TET H69 169 3.808 0.091 2.870 - 4TET H70 170 3.995 -0.224 2.883 - 4TET H71 171 4.027 0.002 3.066 - 4TET H72 172 4.005 0.066 2.770 - 4TET H73 173 3.939 -0.078 2.687 - 4TET H74 174 4.113 -0.073 2.736 - 4TET H75 175 3.673 0.326 2.640 - 4TET H76 176 3.729 0.213 2.431 - 5CAP C89 177 4.478 1.000 2.338 - 5CAP O9 178 4.360 1.091 2.347 - 5CAP H77 179 4.560 1.057 2.292 - 5CAP H78 180 4.453 0.917 2.273 - 5CAP H79 181 4.502 0.962 2.437 - 6CAP C90 182 4.396 0.041 3.324 - 6CAP C91 183 4.386 -0.044 3.192 - 6CAP C92 184 4.429 -0.192 3.222 - 6CAP C93 185 4.470 0.030 3.084 - 6CAP O10 186 4.245 -0.051 3.147 - 6CAP C94 187 4.198 -0.103 3.030 - 6CAP O11 188 4.252 -0.183 2.955 - 6CAP H80 189 4.359 0.143 3.308 - 6CAP H81 190 4.500 0.040 3.357 - 6CAP H82 191 4.337 0.003 3.409 - 6CAP H83 192 4.429 -0.258 3.135 - 6CAP H84 193 4.359 -0.236 3.295 - 6CAP H85 194 4.529 -0.203 3.265 - 6CAP H86 195 4.436 0.134 3.082 - 6CAP H87 196 4.575 0.029 3.117 - 6CAP H88 197 4.461 -0.032 2.995 - 4.33426 4.33426 4.33426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 115400.0 - 197 - 1TET C1 1 3.502 1.171 2.129 - 1TET O1 2 3.587 1.166 2.042 - 1TET C2 3 3.547 1.186 2.267 - 1TET C3 4 3.453 1.184 2.380 - 1TET C4 5 3.504 1.200 2.508 - 1TET C5 6 3.636 1.227 2.537 - 1TET C6 7 3.684 1.264 2.673 - 1TET C7 8 3.799 1.205 2.731 - 1TET C8 9 3.824 1.240 2.865 - 1TET C9 10 3.739 1.321 2.939 - 1TET O2 11 3.766 1.366 3.069 - 1TET C10 12 3.773 1.263 3.162 - 1TET C11 13 3.623 1.374 2.886 - 1TET C12 14 3.602 1.350 2.752 - 1TET C13 15 3.891 1.114 2.675 - 1TET C14 16 4.023 1.149 2.645 - 1TET C15 17 4.110 1.052 2.592 - 1TET C16 18 4.062 0.919 2.568 - 1TET C17 19 3.935 0.886 2.601 - 1TET C18 20 3.843 0.983 2.644 - 1TET C19 21 3.884 0.755 2.550 - 1TET N1 22 3.770 0.774 2.455 - 1TET C20 23 3.832 0.673 2.671 - 1TET C21 24 3.728 1.217 2.434 - 1TET C22 25 3.685 1.202 2.300 - 1TET H1 26 3.349 1.170 2.360 - 1TET H2 27 3.424 1.198 2.582 - 1TET H3 28 3.919 1.210 2.908 - 1TET H4 29 3.846 1.185 3.135 - 1TET H5 30 3.674 1.218 3.180 - 1TET H6 31 3.806 1.306 3.258 - 1TET H7 32 3.559 1.444 2.939 - 1TET H8 33 3.514 1.398 2.712 - 1TET H9 34 4.049 1.250 2.674 - 1TET H10 35 4.214 1.074 2.572 - 1TET H11 36 4.131 0.848 2.524 - 1TET H12 37 3.738 0.961 2.657 - 1TET H13 38 3.964 0.699 2.502 - 1TET H14 39 3.678 0.777 2.499 - 1TET H15 40 3.772 0.591 2.628 - 1TET H16 41 3.774 0.729 2.745 - 1TET H17 42 3.923 0.636 2.718 - 1TET H18 43 3.833 1.239 2.451 - 1TET H19 44 3.756 1.197 2.218 - 2TET C23 45 3.777 0.749 2.320 - 2TET O3 46 3.886 0.719 2.273 - 2TET C24 47 3.656 0.750 2.234 - 2TET C25 48 3.536 0.811 2.271 - 2TET C26 49 3.419 0.797 2.192 - 2TET C27 50 3.425 0.728 2.070 - 2TET C28 51 3.308 0.721 1.978 - 2TET C29 52 3.183 0.666 2.028 - 2TET C30 53 3.075 0.659 1.937 - 2TET C31 54 3.089 0.709 1.804 - 2TET O4 55 2.983 0.712 1.711 - 2TET C32 56 2.854 0.662 1.744 - 2TET C33 57 3.205 0.760 1.763 - 2TET C34 58 3.315 0.771 1.846 - 2TET C35 59 3.152 0.638 2.171 - 2TET C36 60 3.040 0.698 2.225 - 2TET C37 61 3.003 0.668 2.357 - 2TET C38 62 3.074 0.577 2.429 - 2TET C39 63 3.185 0.514 2.379 - 2TET C40 64 3.218 0.539 2.243 - 2TET C41 65 3.262 0.416 2.468 - 2TET N2 66 3.389 0.375 2.407 - 2TET C42 67 3.185 0.280 2.481 - 2TET C43 68 3.543 0.676 2.027 - 2TET C44 69 3.657 0.679 2.110 - 2TET H20 70 3.529 0.855 2.370 - 2TET H21 71 3.328 0.841 2.231 - 2TET H22 72 2.976 0.629 1.970 - 2TET H23 73 2.805 0.722 1.821 - 2TET H24 74 2.861 0.560 1.782 - 2TET H25 75 2.797 0.665 1.651 - 2TET H26 76 3.214 0.808 1.666 - 2TET H27 77 3.403 0.825 1.813 - 2TET H28 78 2.975 0.767 2.173 - 2TET H29 79 2.912 0.718 2.388 - 2TET H30 80 3.051 0.557 2.534 - 2TET H31 81 3.310 0.496 2.203 - 2TET H32 82 3.284 0.452 2.568 - 2TET H33 83 3.390 0.315 2.324 - 2TET H34 84 3.081 0.296 2.509 - 2TET H35 85 3.235 0.220 2.557 - 2TET H36 86 3.186 0.220 2.390 - 2TET H37 87 3.532 0.615 1.938 - 2TET H38 88 3.748 0.626 2.085 - 3TET C45 89 3.507 0.440 2.417 - 3TET O5 90 3.513 0.535 2.495 - 3TET C46 91 3.615 0.409 2.320 - 3TET C47 92 3.744 0.443 2.358 - 3TET C48 93 3.849 0.417 2.270 - 3TET C49 94 3.827 0.350 2.146 - 3TET C50 95 3.932 0.331 2.046 - 3TET C51 96 3.961 0.212 1.984 - 3TET C52 97 4.066 0.204 1.886 - 3TET C53 98 4.135 0.317 1.849 - 3TET O6 99 4.226 0.297 1.749 - 3TET C54 100 4.330 0.399 1.730 - 3TET C55 101 4.102 0.441 1.906 - 3TET C56 102 4.002 0.445 2.005 - 3TET C57 103 3.890 0.082 2.012 - 3TET C58 104 3.832 0.003 1.906 - 3TET C59 105 3.768 -0.120 1.927 - 3TET C60 106 3.744 -0.163 2.061 - 3TET C61 107 3.793 -0.086 2.167 - 3TET C62 108 3.865 0.036 2.144 - 3TET C63 109 3.774 -0.141 2.309 - 3TET N3 110 3.777 -0.034 2.411 - 3TET C64 111 3.893 -0.228 2.334 - 3TET C65 112 3.698 0.310 2.110 - 3TET C66 113 3.589 0.352 2.196 - 3TET H39 114 3.759 0.480 2.459 - 3TET H40 115 3.943 0.447 2.314 - 3TET H41 116 4.084 0.113 1.830 - 3TET H42 117 4.284 0.498 1.714 - 3TET H43 118 4.388 0.368 1.641 - 3TET H44 119 4.390 0.407 1.821 - 3TET H45 120 4.150 0.532 1.873 - 3TET H46 121 3.982 0.542 2.049 - 3TET H47 122 3.839 0.031 1.801 - 3TET H48 123 3.729 -0.182 1.847 - 3TET H49 124 3.699 -0.262 2.074 - 3TET H50 125 3.907 0.096 2.224 - 3TET H51 126 3.678 -0.193 2.317 - 3TET H52 127 3.859 -0.026 2.470 - 3TET H53 128 3.874 -0.290 2.423 - 3TET H54 129 3.987 -0.173 2.350 - 3TET H55 130 3.907 -0.293 2.247 - 3TET H56 131 3.690 0.269 2.011 - 3TET H57 132 3.487 0.332 2.162 - 4TET C67 133 3.664 0.031 2.459 - 4TET O7 134 3.565 0.014 2.393 - 4TET C68 135 3.668 0.130 2.558 - 4TET C69 136 3.553 0.159 2.640 - 4TET C70 137 3.551 0.262 2.732 - 4TET C71 138 3.662 0.342 2.751 - 4TET C72 139 3.660 0.442 2.858 - 4TET C73 140 3.769 0.469 2.953 - 4TET C74 141 3.754 0.574 3.049 - 4TET C75 142 3.632 0.646 3.055 - 4TET O8 143 3.615 0.735 3.155 - 4TET C76 144 3.601 0.868 3.103 - 4TET C77 145 3.535 0.626 2.958 - 4TET C78 146 3.547 0.527 2.860 - 4TET C79 147 3.897 0.393 2.955 - 4TET C80 148 4.026 0.457 2.960 - 4TET C81 149 4.136 0.378 2.988 - 4TET C82 150 4.132 0.238 2.997 - 4TET C83 151 4.011 0.177 2.987 - 4TET C84 152 3.896 0.251 2.964 - 4TET C85 153 4.009 0.026 2.972 - 4TET N4 154 3.970 0.011 2.832 - 4TET C86 155 3.917 -0.047 3.067 - 4TET C87 156 3.781 0.302 2.682 - 4TET C88 157 3.781 0.206 2.583 - 4TET H58 158 3.462 0.101 2.627 - 4TET H59 159 3.459 0.275 2.786 - 4TET H60 160 3.825 0.588 3.130 - 4TET H61 161 3.680 0.896 3.033 - 4TET H62 162 3.619 0.928 3.192 - 4TET H63 163 3.502 0.895 3.065 - 4TET H64 164 3.440 0.677 2.969 - 4TET H65 165 3.464 0.510 2.792 - 4TET H66 166 4.036 0.565 2.968 - 4TET H67 167 4.231 0.429 2.999 - 4TET H68 168 4.224 0.184 3.017 - 4TET H69 169 3.797 0.206 2.951 - 4TET H70 170 4.109 -0.015 2.980 - 4TET H71 171 3.909 0.087 2.801 - 4TET H72 172 3.811 -0.026 3.051 - 4TET H73 173 3.932 -0.018 3.172 - 4TET H74 174 3.938 -0.154 3.054 - 4TET H75 175 3.873 0.354 2.708 - 4TET H76 176 3.874 0.188 2.532 - 5CAP C89 177 3.320 1.081 1.995 - 5CAP O9 178 3.364 1.153 2.112 - 5CAP H77 179 3.231 1.026 2.026 - 5CAP H78 180 3.401 1.018 1.956 - 5CAP H79 181 3.289 1.146 1.912 - 6CAP C90 182 4.289 -0.091 2.547 - 6CAP C91 183 4.252 -0.174 2.677 - 6CAP C92 184 4.385 -0.208 2.747 - 6CAP C93 185 4.176 -0.303 2.640 - 6CAP O10 186 4.173 -0.101 2.774 - 6CAP C94 187 4.051 -0.047 2.735 - 6CAP O11 188 4.009 -0.038 2.621 - 6CAP H80 189 4.360 -0.142 2.481 - 6CAP H81 190 4.345 -0.003 2.579 - 6CAP H82 191 4.206 -0.057 2.485 - 6CAP H83 192 4.367 -0.257 2.844 - 6CAP H84 193 4.424 -0.109 2.770 - 6CAP H85 194 4.457 -0.270 2.692 - 6CAP H86 195 4.155 -0.356 2.733 - 6CAP H87 196 4.091 -0.282 2.576 - 6CAP H88 197 4.241 -0.373 2.587 - 4.31986 4.31986 4.31986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 115800.0 - 197 - 1TET C1 1 3.802 0.983 2.045 - 1TET O1 2 3.714 0.939 1.968 - 1TET C2 3 3.761 1.082 2.148 - 1TET C3 4 3.625 1.113 2.172 - 1TET C4 5 3.583 1.193 2.279 - 1TET C5 6 3.681 1.239 2.372 - 1TET C6 7 3.631 1.321 2.485 - 1TET C7 8 3.673 1.296 2.622 - 1TET C8 9 3.621 1.383 2.723 - 1TET C9 10 3.533 1.488 2.694 - 1TET O2 11 3.497 1.555 2.804 - 1TET C10 12 3.400 1.660 2.790 - 1TET C11 13 3.503 1.513 2.559 - 1TET C12 14 3.548 1.429 2.461 - 1TET C13 15 3.767 1.188 2.663 - 1TET C14 16 3.886 1.217 2.743 - 1TET C15 17 3.965 1.110 2.782 - 1TET C16 18 3.936 0.980 2.749 - 1TET C17 19 3.817 0.946 2.679 - 1TET C18 20 3.735 1.051 2.635 - 1TET C19 21 3.789 0.802 2.650 - 1TET N1 22 3.702 0.791 2.532 - 1TET C20 23 3.716 0.737 2.771 - 1TET C21 24 3.815 1.192 2.354 - 1TET C22 25 3.859 1.124 2.238 - 1TET H1 26 3.558 1.069 2.100 - 1TET H2 27 3.482 1.222 2.302 - 1TET H3 28 3.654 1.358 2.823 - 1TET H4 29 3.442 1.744 2.733 - 1TET H5 30 3.370 1.704 2.887 - 1TET H6 31 3.315 1.627 2.730 - 1TET H7 32 3.445 1.602 2.538 - 1TET H8 33 3.518 1.447 2.358 - 1TET H9 34 3.917 1.314 2.778 - 1TET H10 35 4.056 1.132 2.839 - 1TET H11 36 4.012 0.908 2.777 - 1TET H12 37 3.644 1.034 2.578 - 1TET H13 38 3.882 0.746 2.641 - 1TET H14 39 3.601 0.782 2.547 - 1TET H15 40 3.614 0.774 2.781 - 1TET H16 41 3.760 0.747 2.871 - 1TET H17 42 3.709 0.630 2.749 - 1TET H18 43 3.885 1.225 2.430 - 1TET H19 44 3.963 1.092 2.236 - 2TET C23 45 3.737 0.796 2.399 - 2TET O3 46 3.852 0.794 2.360 - 2TET C24 47 3.624 0.777 2.305 - 2TET C25 48 3.497 0.831 2.326 - 2TET C26 49 3.397 0.821 2.228 - 2TET C27 50 3.428 0.753 2.111 - 2TET C28 51 3.333 0.741 2.001 - 2TET C29 52 3.197 0.693 2.016 - 2TET C30 53 3.109 0.690 1.903 - 2TET C31 54 3.155 0.722 1.773 - 2TET O4 55 3.082 0.703 1.661 - 2TET C32 56 2.969 0.616 1.673 - 2TET C33 57 3.285 0.771 1.760 - 2TET C34 58 3.370 0.786 1.875 - 2TET C35 59 3.147 0.644 2.143 - 2TET C36 60 3.021 0.692 2.187 - 2TET C37 61 2.957 0.644 2.294 - 2TET C38 62 3.017 0.540 2.373 - 2TET C39 63 3.150 0.495 2.336 - 2TET C40 64 3.212 0.544 2.219 - 2TET C41 65 3.218 0.396 2.426 - 2TET N2 66 3.354 0.365 2.373 - 2TET C42 67 3.148 0.259 2.412 - 2TET C43 68 3.558 0.697 2.087 - 2TET C44 69 3.657 0.712 2.188 - 2TET H20 70 3.479 0.879 2.422 - 2TET H21 71 3.296 0.859 2.239 - 2TET H22 72 3.011 0.651 1.922 - 2TET H23 73 2.925 0.597 1.575 - 2TET H24 74 2.892 0.646 1.745 - 2TET H25 75 3.004 0.516 1.697 - 2TET H26 76 3.331 0.775 1.661 - 2TET H27 77 3.473 0.819 1.858 - 2TET H28 78 2.972 0.776 2.138 - 2TET H29 79 2.866 0.697 2.321 - 2TET H30 80 2.970 0.505 2.464 - 2TET H31 81 3.311 0.509 2.190 - 2TET H32 82 3.224 0.430 2.529 - 2TET H33 83 3.370 0.299 2.297 - 2TET H34 84 3.201 0.190 2.478 - 2TET H35 85 3.140 0.229 2.308 - 2TET H36 86 3.045 0.266 2.450 - 2TET H37 87 3.583 0.643 1.996 - 2TET H38 88 3.757 0.672 2.172 - 3TET C45 89 3.467 0.421 2.421 - 3TET O5 90 3.460 0.492 2.518 - 3TET C46 91 3.587 0.411 2.344 - 3TET C47 92 3.715 0.442 2.400 - 3TET C48 93 3.830 0.429 2.329 - 3TET C49 94 3.826 0.385 2.194 - 3TET C50 95 3.956 0.389 2.111 - 3TET C51 96 4.000 0.285 2.026 - 3TET C52 97 4.110 0.307 1.942 - 3TET C53 98 4.185 0.427 1.953 - 3TET O6 99 4.287 0.460 1.869 - 3TET C54 100 4.290 0.394 1.748 - 3TET C55 101 4.152 0.522 2.052 - 3TET C56 102 4.032 0.505 2.124 - 3TET C57 103 3.939 0.146 2.030 - 3TET C58 104 3.922 0.076 1.915 - 3TET C59 105 3.869 -0.053 1.914 - 3TET C60 106 3.847 -0.117 2.037 - 3TET C61 107 3.868 -0.053 2.156 - 3TET C62 108 3.918 0.078 2.152 - 3TET C63 109 3.845 -0.135 2.285 - 3TET N3 110 3.819 -0.042 2.392 - 3TET C64 111 3.970 -0.222 2.322 - 3TET C65 112 3.705 0.347 2.135 - 3TET C66 113 3.591 0.373 2.207 - 3TET H39 114 3.728 0.474 2.503 - 3TET H40 115 3.923 0.463 2.372 - 3TET H41 116 4.131 0.223 1.876 - 3TET H42 117 4.191 0.381 1.702 - 3TET H43 118 4.324 0.292 1.766 - 3TET H44 119 4.357 0.446 1.679 - 3TET H45 120 4.222 0.606 2.058 - 3TET H46 121 3.998 0.580 2.194 - 3TET H47 122 3.941 0.124 1.819 - 3TET H48 123 3.865 -0.108 1.821 - 3TET H49 124 3.809 -0.219 2.042 - 3TET H50 125 3.927 0.128 2.248 - 3TET H51 126 3.758 -0.201 2.272 - 3TET H52 127 3.895 -0.027 2.459 - 3TET H53 128 4.049 -0.154 2.353 - 3TET H54 129 4.007 -0.284 2.240 - 3TET H55 130 3.941 -0.289 2.403 - 3TET H56 131 3.712 0.309 2.034 - 3TET H57 132 3.494 0.361 2.159 - 4TET C67 133 3.699 0.016 2.417 - 4TET O7 134 3.604 -0.025 2.348 - 4TET C68 135 3.680 0.109 2.534 - 4TET C69 136 3.558 0.125 2.604 - 4TET C70 137 3.552 0.210 2.712 - 4TET C71 138 3.662 0.269 2.770 - 4TET C72 139 3.644 0.358 2.892 - 4TET C73 140 3.723 0.361 3.012 - 4TET C74 141 3.698 0.446 3.121 - 4TET C75 142 3.593 0.535 3.117 - 4TET O8 143 3.564 0.618 3.222 - 4TET C76 144 3.665 0.656 3.312 - 4TET C77 145 3.515 0.540 3.002 - 4TET C78 146 3.536 0.454 2.893 - 4TET C79 147 3.834 0.266 3.037 - 4TET C80 148 3.958 0.309 3.088 - 4TET C81 149 4.070 0.220 3.101 - 4TET C82 150 4.050 0.086 3.074 - 4TET C83 151 3.931 0.039 3.028 - 4TET C84 152 3.824 0.126 3.014 - 4TET C85 153 3.917 -0.106 2.999 - 4TET N4 154 3.896 -0.113 2.853 - 4TET C86 155 3.796 -0.164 3.076 - 4TET C87 156 3.781 0.265 2.707 - 4TET C88 157 3.793 0.179 2.590 - 4TET H58 158 3.471 0.068 2.577 - 4TET H59 159 3.456 0.225 2.761 - 4TET H60 160 3.759 0.426 3.209 - 4TET H61 161 3.750 0.694 3.254 - 4TET H62 162 3.699 0.574 3.376 - 4TET H63 163 3.631 0.745 3.366 - 4TET H64 164 3.430 0.608 3.005 - 4TET H65 165 3.474 0.457 2.805 - 4TET H66 166 3.974 0.413 3.106 - 4TET H67 167 4.167 0.257 3.132 - 4TET H68 168 4.136 0.023 3.091 - 4TET H69 169 3.732 0.089 2.968 - 4TET H70 170 4.006 -0.163 3.029 - 4TET H71 171 3.807 -0.083 2.811 - 4TET H72 172 3.794 -0.134 3.182 - 4TET H73 173 3.791 -0.274 3.069 - 4TET H74 174 3.703 -0.124 3.034 - 4TET H75 175 3.861 0.327 2.746 - 4TET H76 176 3.895 0.180 2.551 - 5CAP C89 177 3.962 0.821 1.985 - 5CAP O9 178 3.930 0.939 2.059 - 5CAP H77 179 3.936 0.836 1.880 - 5CAP H78 180 3.909 0.732 2.020 - 5CAP H79 181 4.069 0.800 1.988 - 6CAP C90 182 4.264 -0.184 2.614 - 6CAP C91 183 4.246 -0.085 2.733 - 6CAP C92 184 4.230 0.058 2.679 - 6CAP C93 185 4.367 -0.090 2.821 - 6CAP O10 186 4.131 -0.123 2.807 - 6CAP C94 187 4.002 -0.106 2.764 - 6CAP O11 188 3.964 -0.085 2.648 - 6CAP H80 189 4.350 -0.154 2.553 - 6CAP H81 190 4.179 -0.181 2.548 - 6CAP H82 191 4.274 -0.287 2.648 - 6CAP H83 192 4.324 0.098 2.639 - 6CAP H84 193 4.190 0.120 2.759 - 6CAP H85 194 4.160 0.068 2.595 - 6CAP H86 195 4.359 -0.032 2.913 - 6CAP H87 196 4.373 -0.192 2.860 - 6CAP H88 197 4.461 -0.063 2.770 - 4.30919 4.30919 4.30919 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116000.0 - 197 - 1TET C1 1 3.286 1.153 2.350 - 1TET O1 2 3.297 1.134 2.231 - 1TET C2 3 3.407 1.201 2.424 - 1TET C3 4 3.411 1.204 2.563 - 1TET C4 5 3.521 1.260 2.624 - 1TET C5 6 3.630 1.318 2.554 - 1TET C6 7 3.739 1.384 2.631 - 1TET C7 8 3.877 1.339 2.632 - 1TET C8 9 3.970 1.406 2.709 - 1TET C9 10 3.930 1.515 2.787 - 1TET O2 11 4.027 1.574 2.863 - 1TET C10 12 3.993 1.643 2.984 - 1TET C11 13 3.793 1.551 2.794 - 1TET C12 14 3.702 1.485 2.720 - 1TET C13 15 3.916 1.227 2.548 - 1TET C14 16 4.020 1.245 2.461 - 1TET C15 17 4.067 1.137 2.377 - 1TET C16 18 4.011 1.012 2.389 - 1TET C17 19 3.903 0.989 2.480 - 1TET C18 20 3.860 1.096 2.560 - 1TET C19 21 3.842 0.846 2.478 - 1TET N1 22 3.720 0.837 2.398 - 1TET C20 23 3.813 0.798 2.617 - 1TET C21 24 3.631 1.304 2.414 - 1TET C22 25 3.519 1.251 2.351 - 1TET H1 26 3.326 1.167 2.619 - 1TET H2 27 3.514 1.255 2.732 - 1TET H3 28 4.071 1.365 2.707 - 1TET H4 29 4.085 1.677 3.033 - 1TET H5 30 3.933 1.584 3.054 - 1TET H6 31 3.941 1.735 2.958 - 1TET H7 32 3.758 1.640 2.846 - 1TET H8 33 3.595 1.503 2.715 - 1TET H9 34 4.075 1.337 2.443 - 1TET H10 35 4.146 1.157 2.304 - 1TET H11 36 4.031 0.926 2.326 - 1TET H12 37 3.777 1.089 2.630 - 1TET H13 38 3.911 0.768 2.446 - 1TET H14 39 3.632 0.826 2.451 - 1TET H15 40 3.739 0.858 2.671 - 1TET H16 41 3.906 0.803 2.674 - 1TET H17 42 3.776 0.695 2.612 - 1TET H18 43 3.714 1.340 2.353 - 1TET H19 44 3.516 1.264 2.244 - 2TET C23 45 3.711 0.780 2.272 - 2TET O3 46 3.818 0.765 2.213 - 2TET C24 47 3.580 0.751 2.214 - 2TET C25 48 3.459 0.809 2.263 - 2TET C26 49 3.333 0.777 2.205 - 2TET C27 50 3.329 0.688 2.097 - 2TET C28 51 3.199 0.654 2.035 - 2TET C29 52 3.087 0.604 2.110 - 2TET C30 53 2.970 0.582 2.034 - 2TET C31 54 2.961 0.604 1.900 - 2TET O4 55 2.843 0.566 1.835 - 2TET C32 56 2.835 0.571 1.690 - 2TET C33 57 3.069 0.655 1.829 - 2TET C34 58 3.186 0.677 1.897 - 2TET C35 59 3.079 0.564 2.254 - 2TET C36 60 2.973 0.603 2.339 - 2TET C37 61 2.963 0.550 2.468 - 2TET C38 62 3.060 0.464 2.514 - 2TET C39 63 3.173 0.422 2.430 - 2TET C40 64 3.179 0.477 2.301 - 2TET C41 65 3.275 0.325 2.480 - 2TET N2 66 3.403 0.320 2.406 - 2TET C42 67 3.215 0.181 2.486 - 2TET C43 68 3.446 0.630 2.045 - 2TET C44 69 3.570 0.662 2.106 - 2TET H20 70 3.458 0.890 2.334 - 2TET H21 71 3.241 0.814 2.248 - 2TET H22 72 2.880 0.538 2.077 - 2TET H23 73 2.917 0.517 1.642 - 2TET H24 74 2.836 0.673 1.651 - 2TET H25 75 2.738 0.527 1.670 - 2TET H26 76 3.063 0.682 1.724 - 2TET H27 77 3.266 0.722 1.840 - 2TET H28 78 2.905 0.677 2.294 - 2TET H29 79 2.877 0.585 2.527 - 2TET H30 80 3.047 0.429 2.615 - 2TET H31 81 3.262 0.448 2.237 - 2TET H32 82 3.293 0.357 2.584 - 2TET H33 83 3.421 0.237 2.349 - 2TET H34 84 3.140 0.182 2.566 - 2TET H35 85 3.293 0.112 2.516 - 2TET H36 86 3.168 0.156 2.390 - 2TET H37 87 3.437 0.561 1.961 - 2TET H38 88 3.658 0.611 2.068 - 3TET C45 89 3.492 0.422 2.398 - 3TET O5 90 3.487 0.510 2.482 - 3TET C46 91 3.601 0.403 2.305 - 3TET C47 92 3.722 0.458 2.338 - 3TET C48 93 3.838 0.430 2.252 - 3TET C49 94 3.820 0.362 2.129 - 3TET C50 95 3.940 0.340 2.040 - 3TET C51 96 3.972 0.223 1.970 - 3TET C52 97 4.072 0.223 1.870 - 3TET C53 98 4.145 0.335 1.840 - 3TET O6 99 4.235 0.323 1.744 - 3TET C54 100 4.281 0.439 1.666 - 3TET C55 101 4.113 0.447 1.914 - 3TET C56 102 4.016 0.454 2.013 - 3TET C57 103 3.897 0.092 1.993 - 3TET C58 104 3.858 0.015 1.885 - 3TET C59 105 3.783 -0.096 1.900 - 3TET C60 106 3.755 -0.133 2.029 - 3TET C61 107 3.810 -0.067 2.148 - 3TET C62 108 3.886 0.052 2.125 - 3TET C63 109 3.781 -0.117 2.286 - 3TET N3 110 3.791 -0.020 2.394 - 3TET C64 111 3.882 -0.223 2.323 - 3TET C65 112 3.689 0.321 2.089 - 3TET C66 113 3.582 0.340 2.179 - 3TET H39 114 3.730 0.506 2.435 - 3TET H40 115 3.937 0.464 2.279 - 3TET H41 116 4.110 0.133 1.822 - 3TET H42 117 4.208 0.520 1.672 - 3TET H43 118 4.313 0.414 1.564 - 3TET H44 119 4.367 0.476 1.721 - 3TET H45 120 4.165 0.541 1.892 - 3TET H46 121 4.001 0.548 2.067 - 3TET H47 122 3.888 0.048 1.786 - 3TET H48 123 3.768 -0.165 1.818 - 3TET H49 124 3.706 -0.227 2.052 - 3TET H50 125 3.928 0.107 2.209 - 3TET H51 126 3.683 -0.165 2.296 - 3TET H52 127 3.887 -0.003 2.422 - 3TET H53 128 3.861 -0.261 2.424 - 3TET H54 129 3.987 -0.193 2.314 - 3TET H55 130 3.876 -0.308 2.254 - 3TET H56 131 3.670 0.270 1.996 - 3TET H57 132 3.486 0.302 2.149 - 4TET C67 133 3.685 0.048 2.452 - 4TET O7 134 3.576 0.005 2.419 - 4TET C68 135 3.707 0.145 2.548 - 4TET C69 136 3.609 0.192 2.640 - 4TET C70 137 3.634 0.296 2.725 - 4TET C71 138 3.754 0.360 2.727 - 4TET C72 139 3.777 0.472 2.824 - 4TET C73 140 3.893 0.491 2.902 - 4TET C74 141 3.907 0.607 2.982 - 4TET C75 142 3.807 0.705 2.988 - 4TET O8 143 3.817 0.822 3.066 - 4TET C76 144 3.893 0.800 3.186 - 4TET C77 145 3.695 0.686 2.912 - 4TET C78 146 3.677 0.572 2.832 - 4TET C79 147 4.009 0.397 2.898 - 4TET C80 148 4.142 0.439 2.880 - 4TET C81 149 4.251 0.352 2.873 - 4TET C82 150 4.228 0.222 2.889 - 4TET C83 151 4.097 0.169 2.926 - 4TET C84 152 3.990 0.258 2.923 - 4TET C85 153 4.082 0.021 2.941 - 4TET N4 154 4.026 -0.028 2.814 - 4TET C86 155 3.995 -0.031 3.058 - 4TET C87 156 3.854 0.321 2.645 - 4TET C88 157 3.830 0.217 2.554 - 4TET H58 158 3.517 0.135 2.650 - 4TET H59 159 3.556 0.319 2.797 - 4TET H60 160 3.996 0.624 3.042 - 4TET H61 161 4.001 0.804 3.164 - 4TET H62 162 3.866 0.703 3.231 - 4TET H63 163 3.865 0.879 3.255 - 4TET H64 164 3.616 0.761 2.919 - 4TET H65 165 3.589 0.561 2.772 - 4TET H66 166 4.161 0.545 2.871 - 4TET H67 167 4.355 0.381 2.857 - 4TET H68 168 4.313 0.155 2.896 - 4TET H69 169 3.889 0.217 2.936 - 4TET H70 170 4.185 -0.013 2.955 - 4TET H71 171 3.974 0.042 2.762 - 4TET H72 172 4.032 0.016 3.150 - 4TET H73 173 3.996 -0.139 3.073 - 4TET H74 174 3.889 -0.005 3.044 - 4TET H75 175 3.948 0.375 2.634 - 4TET H76 176 3.908 0.201 2.479 - 5CAP C89 177 3.057 1.092 2.348 - 5CAP O9 178 3.173 1.144 2.422 - 5CAP H77 179 3.059 0.985 2.326 - 5CAP H78 180 3.044 1.147 2.253 - 5CAP H79 181 2.966 1.114 2.406 - 6CAP C90 182 4.226 -0.366 2.641 - 6CAP C91 183 4.141 -0.373 2.776 - 6CAP C92 184 4.213 -0.444 2.888 - 6CAP C93 185 4.009 -0.454 2.751 - 6CAP O10 186 4.123 -0.246 2.832 - 6CAP C94 187 4.034 -0.160 2.770 - 6CAP O11 188 3.963 -0.186 2.672 - 6CAP H80 189 4.265 -0.467 2.620 - 6CAP H81 190 4.313 -0.302 2.658 - 6CAP H82 191 4.167 -0.325 2.560 - 6CAP H83 192 4.231 -0.548 2.861 - 6CAP H84 193 4.150 -0.442 2.978 - 6CAP H85 194 4.304 -0.389 2.915 - 6CAP H86 195 3.954 -0.411 2.669 - 6CAP H87 196 4.032 -0.558 2.727 - 6CAP H88 197 3.953 -0.467 2.844 - 4.33023 4.33023 4.33023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116200.0 - 197 - 1TET C1 1 3.760 1.428 2.262 - 1TET O1 2 3.636 1.454 2.266 - 1TET C2 3 3.813 1.348 2.374 - 1TET C3 4 3.949 1.313 2.376 - 1TET C4 5 4.007 1.235 2.480 - 1TET C5 6 3.931 1.192 2.588 - 1TET C6 7 3.985 1.142 2.710 - 1TET C7 8 3.935 1.025 2.777 - 1TET C8 9 3.987 0.988 2.901 - 1TET C9 10 4.076 1.076 2.969 - 1TET O2 11 4.121 1.064 3.096 - 1TET C10 12 4.037 1.005 3.195 - 1TET C11 13 4.125 1.184 2.900 - 1TET C12 14 4.090 1.217 2.770 - 1TET C13 15 3.840 0.938 2.716 - 1TET C14 16 3.722 0.899 2.784 - 1TET C15 17 3.625 0.816 2.724 - 1TET C16 18 3.650 0.760 2.598 - 1TET C17 19 3.768 0.791 2.530 - 1TET C18 20 3.857 0.883 2.585 - 1TET C19 21 3.793 0.734 2.396 - 1TET N1 22 3.673 0.742 2.314 - 1TET C20 23 3.847 0.593 2.402 - 1TET C21 24 3.793 1.221 2.580 - 1TET C22 25 3.729 1.296 2.478 - 1TET H1 26 4.017 1.353 2.302 - 1TET H2 27 4.113 1.212 2.485 - 1TET H3 28 3.963 0.898 2.956 - 1TET H4 29 3.942 1.057 3.199 - 1TET H5 30 4.086 1.015 3.292 - 1TET H6 31 4.021 0.897 3.186 - 1TET H7 32 4.204 1.243 2.946 - 1TET H8 33 4.137 1.305 2.729 - 1TET H9 34 3.704 0.940 2.882 - 1TET H10 35 3.538 0.783 2.780 - 1TET H11 36 3.582 0.689 2.551 - 1TET H12 37 3.941 0.915 2.524 - 1TET H13 38 3.872 0.798 2.353 - 1TET H14 39 3.598 0.790 2.364 - 1TET H15 40 3.764 0.524 2.411 - 1TET H16 41 3.913 0.589 2.490 - 1TET H17 42 3.908 0.566 2.315 - 1TET H18 43 3.737 1.185 2.666 - 1TET H19 44 3.623 1.311 2.491 - 2TET C23 45 3.658 0.726 2.180 - 2TET O3 46 3.757 0.701 2.110 - 2TET C24 47 3.537 0.758 2.112 - 2TET C25 48 3.425 0.808 2.175 - 2TET C26 49 3.303 0.824 2.109 - 2TET C27 50 3.288 0.803 1.970 - 2TET C28 51 3.159 0.813 1.895 - 2TET C29 52 3.033 0.775 1.951 - 2TET C30 53 2.923 0.780 1.864 - 2TET C31 54 2.927 0.816 1.731 - 2TET O4 55 2.811 0.821 1.659 - 2TET C32 56 2.798 0.906 1.546 - 2TET C33 57 3.046 0.857 1.682 - 2TET C34 58 3.163 0.852 1.760 - 2TET C35 59 3.008 0.734 2.089 - 2TET C36 60 2.919 0.796 2.176 - 2TET C37 61 2.905 0.747 2.308 - 2TET C38 62 2.975 0.630 2.346 - 2TET C39 63 3.057 0.561 2.260 - 2TET C40 64 3.074 0.616 2.130 - 2TET C41 65 3.124 0.435 2.307 - 2TET N2 66 3.262 0.424 2.254 - 2TET C42 67 3.046 0.312 2.250 - 2TET C43 68 3.410 0.760 1.906 - 2TET C44 69 3.525 0.741 1.973 - 2TET H20 70 3.423 0.824 2.283 - 2TET H21 71 3.220 0.853 2.171 - 2TET H22 72 2.829 0.747 1.906 - 2TET H23 73 2.833 1.007 1.565 - 2TET H24 74 2.691 0.906 1.519 - 2TET H25 75 2.861 0.873 1.462 - 2TET H26 76 3.059 0.891 1.579 - 2TET H27 77 3.251 0.885 1.705 - 2TET H28 78 2.868 0.885 2.139 - 2TET H29 79 2.832 0.787 2.378 - 2TET H30 80 2.959 0.592 2.446 - 2TET H31 81 3.138 0.567 2.058 - 2TET H32 82 3.130 0.441 2.416 - 2TET H33 83 3.298 0.496 2.193 - 2TET H34 84 2.938 0.330 2.264 - 2TET H35 85 3.076 0.220 2.300 - 2TET H36 86 3.072 0.307 2.145 - 2TET H37 87 3.406 0.732 1.801 - 2TET H38 88 3.604 0.699 1.911 - 3TET C45 89 3.356 0.338 2.312 - 3TET O5 90 3.321 0.265 2.405 - 3TET C46 91 3.493 0.326 2.262 - 3TET C47 92 3.588 0.247 2.328 - 3TET C48 93 3.722 0.244 2.288 - 3TET C49 94 3.764 0.307 2.169 - 3TET C50 95 3.897 0.275 2.120 - 3TET C51 96 3.969 0.153 2.120 - 3TET C52 97 4.102 0.154 2.075 - 3TET C53 98 4.171 0.269 2.019 - 3TET O6 99 4.299 0.246 1.975 - 3TET C54 100 4.381 0.366 1.954 - 3TET C55 101 4.094 0.381 2.014 - 3TET C56 102 3.965 0.388 2.062 - 3TET C57 103 3.907 0.029 2.157 - 3TET C58 104 3.790 -0.025 2.096 - 3TET C59 105 3.744 -0.156 2.125 - 3TET C60 106 3.810 -0.225 2.232 - 3TET C61 107 3.923 -0.174 2.301 - 3TET C62 108 3.970 -0.052 2.257 - 3TET C63 109 3.986 -0.255 2.417 - 3TET N3 110 3.963 -0.177 2.533 - 3TET C64 111 4.137 -0.273 2.402 - 3TET C65 112 3.673 0.381 2.099 - 3TET C66 113 3.539 0.396 2.151 - 3TET H39 114 3.561 0.185 2.412 - 3TET H40 115 3.796 0.180 2.335 - 3TET H41 116 4.171 0.070 2.074 - 3TET H42 117 4.374 0.397 1.849 - 3TET H43 118 4.487 0.351 1.971 - 3TET H44 119 4.341 0.444 2.019 - 3TET H45 120 4.136 0.469 1.966 - 3TET H46 121 3.914 0.483 2.073 - 3TET H47 122 3.745 0.028 2.013 - 3TET H48 123 3.654 -0.190 2.075 - 3TET H49 124 3.780 -0.324 2.263 - 3TET H50 125 4.054 -0.012 2.313 - 3TET H51 126 3.937 -0.353 2.417 - 3TET H52 127 4.000 -0.083 2.540 - 3TET H53 128 4.152 -0.335 2.314 - 3TET H54 129 4.168 -0.322 2.494 - 3TET H55 130 4.188 -0.177 2.399 - 3TET H56 131 3.700 0.420 2.000 - 3TET H57 132 3.477 0.466 2.096 - 4TET C67 133 3.850 -0.197 2.612 - 4TET O7 134 3.786 -0.304 2.599 - 4TET C68 135 3.799 -0.104 2.710 - 4TET C69 136 3.741 -0.158 2.827 - 4TET C70 137 3.678 -0.075 2.916 - 4TET C71 138 3.656 0.062 2.894 - 4TET C72 139 3.593 0.148 2.996 - 4TET C73 140 3.642 0.274 3.034 - 4TET C74 141 3.564 0.353 3.122 - 4TET C75 142 3.438 0.317 3.177 - 4TET O8 143 3.376 0.402 3.265 - 4TET C76 144 3.273 0.345 3.344 - 4TET C77 145 3.393 0.187 3.142 - 4TET C78 146 3.466 0.108 3.053 - 4TET C79 147 3.774 0.331 2.989 - 4TET C80 148 3.777 0.464 2.952 - 4TET C81 149 3.892 0.511 2.882 - 4TET C82 150 4.008 0.432 2.874 - 4TET C83 151 4.008 0.301 2.924 - 4TET C84 152 3.893 0.248 2.977 - 4TET C85 153 4.132 0.215 2.905 - 4TET N4 154 4.101 0.118 2.806 - 4TET C86 155 4.175 0.148 3.038 - 4TET C87 156 3.713 0.118 2.776 - 4TET C88 157 3.790 0.035 2.691 - 4TET H58 158 3.744 -0.265 2.840 - 4TET H59 159 3.636 -0.115 3.009 - 4TET H60 160 3.609 0.443 3.161 - 4TET H61 161 3.253 0.413 3.427 - 4TET H62 162 3.308 0.251 3.387 - 4TET H63 163 3.186 0.316 3.283 - 4TET H64 164 3.298 0.161 3.185 - 4TET H65 165 3.436 0.007 3.027 - 4TET H66 166 3.687 0.524 2.960 - 4TET H67 167 3.901 0.610 2.839 - 4TET H68 168 4.094 0.469 2.818 - 4TET H69 169 3.888 0.143 3.006 - 4TET H70 170 4.216 0.277 2.871 - 4TET H71 171 4.028 0.050 2.826 - 4TET H72 172 4.108 0.064 3.056 - 4TET H73 173 4.174 0.224 3.117 - 4TET H74 174 4.278 0.114 3.025 - 4TET H75 175 3.713 0.219 2.736 - 4TET H76 176 3.837 0.084 2.607 - 5CAP C89 177 3.799 1.552 2.060 - 5CAP O9 178 3.848 1.478 2.172 - 5CAP H77 179 3.884 1.577 1.995 - 5CAP H78 180 3.747 1.641 2.098 - 5CAP H79 181 3.732 1.501 1.992 - 6CAP C90 182 4.238 0.441 2.506 - 6CAP C91 183 4.183 0.304 2.507 - 6CAP C92 184 4.270 0.222 2.406 - 6CAP C93 185 4.039 0.306 2.453 - 6CAP O10 186 4.193 0.260 2.644 - 6CAP C94 187 4.132 0.139 2.676 - 6CAP O11 188 4.114 0.043 2.599 - 6CAP H80 189 4.181 0.504 2.575 - 6CAP H81 190 4.222 0.482 2.406 - 6CAP H82 191 4.345 0.442 2.526 - 6CAP H83 192 4.374 0.233 2.437 - 6CAP H84 193 4.255 0.254 2.303 - 6CAP H85 194 4.239 0.117 2.410 - 6CAP H86 195 3.985 0.211 2.450 - 6CAP H87 196 3.979 0.362 2.525 - 6CAP H88 197 4.031 0.359 2.358 - 4.33274 4.33274 4.33274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116400.0 - 197 - 1TET C1 1 3.864 1.374 2.226 - 1TET O1 2 3.743 1.394 2.215 - 1TET C2 3 3.902 1.299 2.348 - 1TET C3 4 4.037 1.270 2.377 - 1TET C4 5 4.078 1.213 2.498 - 1TET C5 6 3.982 1.195 2.600 - 1TET C6 7 4.021 1.141 2.734 - 1TET C7 8 3.947 1.048 2.814 - 1TET C8 9 3.995 1.013 2.942 - 1TET C9 10 4.109 1.068 2.999 - 1TET O2 11 4.150 1.037 3.121 - 1TET C10 12 4.134 0.905 3.165 - 1TET C11 13 4.175 1.165 2.923 - 1TET C12 14 4.138 1.188 2.794 - 1TET C13 15 3.831 0.974 2.780 - 1TET C14 16 3.718 0.965 2.862 - 1TET C15 17 3.612 0.882 2.828 - 1TET C16 18 3.623 0.799 2.716 - 1TET C17 19 3.735 0.802 2.636 - 1TET C18 20 3.835 0.892 2.670 - 1TET C19 21 3.742 0.722 2.502 - 1TET N1 22 3.635 0.758 2.411 - 1TET C20 23 3.748 0.570 2.517 - 1TET C21 24 3.848 1.218 2.574 - 1TET C22 25 3.811 1.271 2.449 - 1TET H1 26 4.116 1.292 2.305 - 1TET H2 27 4.182 1.191 2.518 - 1TET H3 28 3.946 0.924 2.980 - 1TET H4 29 4.185 0.892 3.260 - 1TET H5 30 4.170 0.828 3.096 - 1TET H6 31 4.027 0.887 3.185 - 1TET H7 32 4.260 1.215 2.968 - 1TET H8 33 4.188 1.263 2.733 - 1TET H9 34 3.707 1.021 2.954 - 1TET H10 35 3.528 0.873 2.897 - 1TET H11 36 3.535 0.743 2.684 - 1TET H12 37 3.920 0.888 2.602 - 1TET H13 38 3.831 0.756 2.449 - 1TET H14 39 3.544 0.786 2.449 - 1TET H15 40 3.754 0.523 2.419 - 1TET H16 41 3.660 0.529 2.566 - 1TET H17 42 3.839 0.544 2.572 - 1TET H18 43 3.777 1.188 2.651 - 1TET H19 44 3.707 1.303 2.441 - 2TET C23 45 3.645 0.726 2.275 - 2TET O3 46 3.755 0.700 2.226 - 2TET C24 47 3.524 0.746 2.192 - 2TET C25 48 3.403 0.804 2.238 - 2TET C26 49 3.296 0.813 2.153 - 2TET C27 50 3.309 0.775 2.018 - 2TET C28 51 3.189 0.791 1.925 - 2TET C29 52 3.052 0.760 1.964 - 2TET C30 53 2.950 0.782 1.876 - 2TET C31 54 2.967 0.841 1.748 - 2TET O4 55 2.867 0.863 1.650 - 2TET C32 56 2.750 0.777 1.662 - 2TET C33 57 3.097 0.869 1.713 - 2TET C34 58 3.208 0.845 1.799 - 2TET C35 59 3.018 0.680 2.087 - 2TET C36 60 2.909 0.720 2.173 - 2TET C37 61 2.862 0.645 2.279 - 2TET C38 62 2.926 0.526 2.308 - 2TET C39 63 3.033 0.475 2.222 - 2TET C40 64 3.076 0.559 2.116 - 2TET C41 65 3.103 0.338 2.250 - 2TET N2 66 3.245 0.345 2.220 - 2TET C42 67 3.050 0.229 2.155 - 2TET C43 68 3.428 0.721 1.971 - 2TET C44 69 3.540 0.711 2.061 - 2TET H20 70 3.398 0.838 2.341 - 2TET H21 71 3.206 0.858 2.196 - 2TET H22 72 2.850 0.747 1.896 - 2TET H23 73 2.685 0.819 1.739 - 2TET H24 74 2.771 0.674 1.694 - 2TET H25 75 2.702 0.772 1.564 - 2TET H26 76 3.120 0.910 1.615 - 2TET H27 77 3.307 0.875 1.764 - 2TET H28 78 2.868 0.818 2.155 - 2TET H29 79 2.787 0.677 2.350 - 2TET H30 80 2.897 0.469 2.396 - 2TET H31 81 3.149 0.515 2.047 - 2TET H32 82 3.084 0.306 2.353 - 2TET H33 83 3.272 0.374 2.125 - 2TET H34 84 3.093 0.133 2.187 - 2TET H35 85 3.076 0.240 2.049 - 2TET H36 86 2.941 0.227 2.169 - 2TET H37 87 3.447 0.695 1.867 - 2TET H38 88 3.635 0.677 2.019 - 3TET C45 89 3.344 0.343 2.322 - 3TET O5 90 3.314 0.311 2.433 - 3TET C46 91 3.484 0.328 2.269 - 3TET C47 92 3.586 0.274 2.346 - 3TET C48 93 3.719 0.262 2.303 - 3TET C49 94 3.750 0.316 2.180 - 3TET C50 95 3.890 0.311 2.129 - 3TET C51 96 3.968 0.194 2.131 - 3TET C52 97 4.106 0.201 2.104 - 3TET C53 98 4.168 0.322 2.076 - 3TET O6 99 4.303 0.320 2.062 - 3TET C54 100 4.362 0.432 1.996 - 3TET C55 101 4.086 0.436 2.060 - 3TET C56 102 3.949 0.432 2.086 - 3TET C57 103 3.910 0.059 2.158 - 3TET C58 104 3.809 0.009 2.073 - 3TET C59 105 3.764 -0.124 2.093 - 3TET C60 106 3.825 -0.207 2.190 - 3TET C61 107 3.925 -0.160 2.277 - 3TET C62 108 3.964 -0.027 2.254 - 3TET C63 109 3.974 -0.243 2.397 - 3TET N3 110 3.930 -0.172 2.519 - 3TET C64 111 4.126 -0.251 2.399 - 3TET C65 112 3.654 0.373 2.097 - 3TET C66 113 3.518 0.380 2.142 - 3TET H39 114 3.551 0.246 2.444 - 3TET H40 115 3.790 0.214 2.368 - 3TET H41 116 4.169 0.113 2.113 - 3TET H42 117 4.469 0.411 1.995 - 3TET H43 118 4.352 0.523 2.057 - 3TET H44 119 4.323 0.450 1.896 - 3TET H45 120 4.124 0.534 2.031 - 3TET H46 121 3.892 0.523 2.086 - 3TET H47 122 3.774 0.066 1.988 - 3TET H48 123 3.694 -0.179 2.031 - 3TET H49 124 3.777 -0.305 2.200 - 3TET H50 125 4.043 0.009 2.319 - 3TET H51 126 3.937 -0.346 2.396 - 3TET H52 127 3.952 -0.074 2.509 - 3TET H53 128 4.164 -0.150 2.419 - 3TET H54 129 4.172 -0.297 2.311 - 3TET H55 130 4.155 -0.313 2.484 - 3TET H56 131 3.692 0.414 2.004 - 3TET H57 132 3.448 0.430 2.074 - 4TET C67 133 3.815 -0.210 2.592 - 4TET O7 134 3.785 -0.328 2.602 - 4TET C68 135 3.743 -0.105 2.668 - 4TET C69 136 3.653 -0.136 2.776 - 4TET C70 137 3.581 -0.036 2.845 - 4TET C71 138 3.604 0.099 2.809 - 4TET C72 139 3.536 0.208 2.884 - 4TET C73 140 3.596 0.331 2.926 - 4TET C74 141 3.514 0.426 2.998 - 4TET C75 142 3.383 0.397 3.031 - 4TET O8 143 3.311 0.489 3.102 - 4TET C76 144 3.179 0.454 3.154 - 4TET C77 145 3.331 0.272 2.989 - 4TET C78 146 3.403 0.187 2.909 - 4TET C79 147 3.741 0.372 2.899 - 4TET C80 148 3.774 0.510 2.874 - 4TET C81 149 3.905 0.552 2.863 - 4TET C82 150 4.005 0.460 2.877 - 4TET C83 151 3.983 0.324 2.899 - 4TET C84 152 3.848 0.281 2.915 - 4TET C85 153 4.104 0.238 2.908 - 4TET N4 154 4.093 0.129 2.812 - 4TET C86 155 4.120 0.178 3.053 - 4TET C87 156 3.685 0.129 2.701 - 4TET C88 157 3.761 0.030 2.639 - 4TET H58 158 3.643 -0.237 2.814 - 4TET H59 159 3.507 -0.075 2.914 - 4TET H60 160 3.546 0.524 3.030 - 4TET H61 161 3.143 0.540 3.212 - 4TET H62 162 3.183 0.366 3.219 - 4TET H63 163 3.109 0.438 3.071 - 4TET H64 164 3.228 0.247 3.012 - 4TET H65 165 3.346 0.103 2.869 - 4TET H66 166 3.703 0.593 2.873 - 4TET H67 167 3.927 0.658 2.853 - 4TET H68 168 4.108 0.494 2.868 - 4TET H69 169 3.824 0.179 2.941 - 4TET H70 170 4.193 0.296 2.888 - 4TET H71 171 4.022 0.059 2.833 - 4TET H72 172 4.024 0.153 3.100 - 4TET H73 173 4.166 0.259 3.110 - 4TET H74 174 4.187 0.092 3.047 - 4TET H75 175 3.705 0.231 2.673 - 4TET H76 176 3.837 0.062 2.569 - 5CAP C89 177 3.926 1.537 2.062 - 5CAP O9 178 3.964 1.434 2.150 - 5CAP H77 179 3.842 1.508 1.999 - 5CAP H78 180 4.007 1.558 1.991 - 5CAP H79 181 3.899 1.627 2.118 - 6CAP C90 182 4.320 0.418 2.534 - 6CAP C91 183 4.245 0.290 2.513 - 6CAP C92 184 4.329 0.192 2.437 - 6CAP C93 185 4.120 0.320 2.435 - 6CAP O10 186 4.213 0.247 2.650 - 6CAP C94 187 4.133 0.151 2.680 - 6CAP O11 188 4.082 0.071 2.598 - 6CAP H80 189 4.249 0.485 2.585 - 6CAP H81 190 4.344 0.454 2.433 - 6CAP H82 191 4.402 0.417 2.606 - 6CAP H83 192 4.417 0.163 2.495 - 6CAP H84 193 4.356 0.230 2.339 - 6CAP H85 194 4.265 0.104 2.417 - 6CAP H86 195 4.057 0.384 2.500 - 6CAP H87 196 4.157 0.367 2.344 - 6CAP H88 197 4.067 0.229 2.406 - 4.31499 4.31499 4.31499 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 117600.0 - 197 - 1TET C1 1 3.559 1.039 2.051 - 1TET O1 2 3.438 1.046 2.032 - 1TET C2 3 3.620 1.096 2.170 - 1TET C3 4 3.545 1.143 2.280 - 1TET C4 5 3.601 1.201 2.394 - 1TET C5 6 3.744 1.224 2.400 - 1TET C6 7 3.797 1.304 2.513 - 1TET C7 8 3.913 1.261 2.581 - 1TET C8 9 3.963 1.342 2.686 - 1TET C9 10 3.908 1.464 2.719 - 1TET O2 11 3.962 1.529 2.830 - 1TET C10 12 3.947 1.669 2.838 - 1TET C11 13 3.791 1.500 2.655 - 1TET C12 14 3.734 1.423 2.550 - 1TET C13 15 3.993 1.143 2.545 - 1TET C14 16 4.128 1.157 2.490 - 1TET C15 17 4.201 1.044 2.453 - 1TET C16 18 4.144 0.920 2.472 - 1TET C17 19 4.009 0.905 2.510 - 1TET C18 20 3.932 1.019 2.546 - 1TET C19 21 3.949 0.764 2.517 - 1TET N1 22 3.810 0.763 2.461 - 1TET C20 23 3.943 0.718 2.653 - 1TET C21 24 3.820 1.175 2.295 - 1TET C22 25 3.760 1.118 2.184 - 1TET H1 26 3.437 1.135 2.287 - 1TET H2 27 3.534 1.234 2.474 - 1TET H3 28 4.055 1.318 2.739 - 1TET H4 29 3.945 1.712 2.738 - 1TET H5 30 4.028 1.720 2.891 - 1TET H6 31 3.856 1.703 2.890 - 1TET H7 32 3.745 1.596 2.678 - 1TET H8 33 3.640 1.454 2.505 - 1TET H9 34 4.163 1.259 2.483 - 1TET H10 35 4.302 1.059 2.416 - 1TET H11 36 4.204 0.830 2.455 - 1TET H12 37 3.831 1.001 2.580 - 1TET H13 38 4.012 0.691 2.465 - 1TET H14 39 3.734 0.762 2.529 - 1TET H15 40 3.890 0.792 2.712 - 1TET H16 41 4.042 0.702 2.698 - 1TET H17 42 3.891 0.621 2.658 - 1TET H18 43 3.926 1.197 2.292 - 1TET H19 44 3.830 1.085 2.108 - 2TET C23 45 3.785 0.753 2.324 - 2TET O3 46 3.874 0.749 2.240 - 2TET C24 47 3.649 0.742 2.279 - 2TET C25 48 3.540 0.792 2.352 - 2TET C26 49 3.412 0.796 2.299 - 2TET C27 50 3.388 0.740 2.172 - 2TET C28 51 3.248 0.739 2.122 - 2TET C29 52 3.134 0.711 2.203 - 2TET C30 53 3.008 0.735 2.148 - 2TET C31 54 2.992 0.760 2.016 - 2TET O4 55 2.859 0.764 1.970 - 2TET C32 56 2.835 0.792 1.833 - 2TET C33 57 3.099 0.781 1.935 - 2TET C34 58 3.229 0.761 1.985 - 2TET C35 59 3.137 0.660 2.345 - 2TET C36 60 3.060 0.713 2.451 - 2TET C37 61 3.071 0.658 2.577 - 2TET C38 62 3.153 0.550 2.602 - 2TET C39 63 3.233 0.497 2.502 - 2TET C40 64 3.220 0.549 2.376 - 2TET C41 65 3.332 0.383 2.542 - 2TET N2 66 3.440 0.368 2.448 - 2TET C42 67 3.260 0.250 2.543 - 2TET C43 68 3.495 0.680 2.107 - 2TET C44 69 3.622 0.683 2.155 - 2TET H20 70 3.562 0.829 2.452 - 2TET H21 71 3.328 0.839 2.352 - 2TET H22 72 2.919 0.736 2.211 - 2TET H23 73 2.880 0.888 1.806 - 2TET H24 74 2.727 0.797 1.815 - 2TET H25 75 2.880 0.717 1.768 - 2TET H26 76 3.090 0.806 1.829 - 2TET H27 77 3.317 0.778 1.923 - 2TET H28 78 2.990 0.796 2.434 - 2TET H29 79 3.025 0.701 2.664 - 2TET H30 80 3.152 0.516 2.705 - 2TET H31 81 3.287 0.508 2.301 - 2TET H32 82 3.370 0.406 2.641 - 2TET H33 83 3.423 0.317 2.363 - 2TET H34 84 3.176 0.254 2.615 - 2TET H35 85 3.329 0.167 2.559 - 2TET H36 86 3.225 0.231 2.442 - 2TET H37 87 3.492 0.634 2.008 - 2TET H38 88 3.706 0.647 2.098 - 3TET C45 89 3.574 0.411 2.467 - 3TET O5 90 3.595 0.484 2.562 - 3TET C46 91 3.674 0.386 2.367 - 3TET C47 92 3.811 0.407 2.398 - 3TET C48 93 3.913 0.404 2.305 - 3TET C49 94 3.885 0.367 2.172 - 3TET C50 95 3.981 0.353 2.061 - 3TET C51 96 3.998 0.235 1.983 - 3TET C52 97 4.107 0.240 1.884 - 3TET C53 98 4.190 0.351 1.871 - 3TET O6 99 4.276 0.345 1.761 - 3TET C54 100 4.384 0.446 1.760 - 3TET C55 101 4.164 0.470 1.946 - 3TET C56 102 4.064 0.470 2.042 - 3TET C57 103 3.923 0.112 1.998 - 3TET C58 104 3.863 0.038 1.895 - 3TET C59 105 3.800 -0.087 1.913 - 3TET C60 106 3.810 -0.145 2.039 - 3TET C61 107 3.870 -0.073 2.142 - 3TET C62 108 3.923 0.053 2.124 - 3TET C63 109 3.883 -0.144 2.272 - 3TET N3 110 3.821 -0.077 2.386 - 3TET C64 111 4.029 -0.174 2.307 - 3TET C65 112 3.753 0.342 2.140 - 3TET C66 113 3.651 0.350 2.232 - 3TET H39 114 3.837 0.435 2.500 - 3TET H40 115 4.013 0.429 2.336 - 3TET H41 116 4.130 0.154 1.823 - 3TET H42 117 4.339 0.544 1.751 - 3TET H43 118 4.445 0.428 1.672 - 3TET H44 119 4.450 0.438 1.846 - 3TET H45 120 4.230 0.554 1.926 - 3TET H46 121 4.048 0.556 2.108 - 3TET H47 122 3.857 0.074 1.792 - 3TET H48 123 3.754 -0.134 1.826 - 3TET H49 124 3.774 -0.247 2.048 - 3TET H50 125 3.976 0.105 2.203 - 3TET H51 126 3.830 -0.239 2.260 - 3TET H52 127 3.883 -0.022 2.446 - 3TET H53 128 4.078 -0.220 2.220 - 3TET H54 129 4.047 -0.234 2.396 - 3TET H55 130 4.083 -0.081 2.326 - 3TET H56 131 3.721 0.338 2.036 - 3TET H57 132 3.548 0.342 2.198 - 4TET C67 133 3.702 -0.118 2.446 - 4TET O7 134 3.637 -0.210 2.403 - 4TET C68 135 3.640 -0.045 2.558 - 4TET C69 136 3.541 -0.105 2.636 - 4TET C70 137 3.484 -0.042 2.747 - 4TET C71 138 3.529 0.088 2.778 - 4TET C72 139 3.468 0.168 2.890 - 4TET C73 140 3.535 0.245 2.992 - 4TET C74 141 3.464 0.305 3.098 - 4TET C75 142 3.324 0.296 3.105 - 4TET O8 143 3.260 0.355 3.212 - 4TET C76 144 3.116 0.388 3.197 - 4TET C77 145 3.258 0.228 2.999 - 4TET C78 146 3.328 0.167 2.893 - 4TET C79 147 3.679 0.251 3.008 - 4TET C80 148 3.743 0.366 3.051 - 4TET C81 149 3.879 0.369 3.075 - 4TET C82 150 3.952 0.252 3.052 - 4TET C83 151 3.890 0.134 3.006 - 4TET C84 152 3.752 0.129 2.991 - 4TET C85 153 3.967 0.008 2.982 - 4TET N4 154 3.946 -0.027 2.844 - 4TET C86 155 3.925 -0.099 3.078 - 4TET C87 156 3.629 0.148 2.702 - 4TET C88 157 3.691 0.084 2.590 - 4TET H58 158 3.505 -0.203 2.607 - 4TET H59 159 3.408 -0.091 2.804 - 4TET H60 160 3.507 0.352 3.186 - 4TET H61 161 3.102 0.459 3.115 - 4TET H62 162 3.074 0.441 3.283 - 4TET H63 163 3.050 0.302 3.179 - 4TET H64 164 3.150 0.226 2.996 - 4TET H65 165 3.271 0.115 2.817 - 4TET H66 166 3.693 0.461 3.064 - 4TET H67 167 3.930 0.460 3.104 - 4TET H68 168 4.060 0.249 3.058 - 4TET H69 169 3.701 0.038 2.960 - 4TET H70 170 4.072 0.038 2.993 - 4TET H71 171 3.901 -0.116 2.825 - 4TET H72 172 3.995 -0.181 3.060 - 4TET H73 173 3.820 -0.120 3.056 - 4TET H74 174 3.940 -0.063 3.181 - 4TET H75 175 3.662 0.247 2.731 - 4TET H76 176 3.762 0.139 2.531 - 5CAP C89 177 3.584 0.926 1.842 - 5CAP O9 178 3.642 0.987 1.960 - 5CAP H77 179 3.662 0.879 1.779 - 5CAP H78 180 3.528 0.999 1.782 - 5CAP H79 181 3.510 0.848 1.864 - 6CAP C90 182 4.268 0.070 2.590 - 6CAP C91 183 4.179 0.180 2.658 - 6CAP C92 184 4.096 0.237 2.557 - 6CAP C93 185 4.261 0.290 2.720 - 6CAP O10 186 4.106 0.127 2.764 - 6CAP C94 187 4.018 0.030 2.743 - 6CAP O11 188 3.986 -0.018 2.634 - 6CAP H80 189 4.343 0.103 2.517 - 6CAP H81 190 4.209 -0.003 2.534 - 6CAP H82 191 4.324 0.012 2.664 - 6CAP H83 192 4.040 0.172 2.490 - 6CAP H84 193 4.156 0.306 2.497 - 6CAP H85 194 4.016 0.292 2.608 - 6CAP H86 195 4.204 0.374 2.759 - 6CAP H87 196 4.320 0.245 2.801 - 6CAP H88 197 4.323 0.338 2.643 - 4.32016 4.32016 4.32016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118200.0 - 197 - 1TET C1 1 3.623 1.051 2.018 - 1TET O1 2 3.506 1.046 1.982 - 1TET C2 3 3.652 1.113 2.148 - 1TET C3 4 3.552 1.141 2.244 - 1TET C4 5 3.576 1.216 2.359 - 1TET C5 6 3.710 1.248 2.390 - 1TET C6 7 3.741 1.318 2.521 - 1TET C7 8 3.844 1.281 2.612 - 1TET C8 9 3.867 1.367 2.718 - 1TET C9 10 3.793 1.481 2.743 - 1TET O2 11 3.824 1.554 2.856 - 1TET C10 12 3.775 1.685 2.872 - 1TET C11 13 3.682 1.512 2.662 - 1TET C12 14 3.664 1.429 2.551 - 1TET C13 15 3.941 1.173 2.583 - 1TET C14 16 4.080 1.195 2.580 - 1TET C15 17 4.166 1.085 2.556 - 1TET C16 18 4.117 0.953 2.541 - 1TET C17 19 3.982 0.932 2.553 - 1TET C18 20 3.891 1.040 2.571 - 1TET C19 21 3.932 0.787 2.553 - 1TET N1 22 3.808 0.766 2.473 - 1TET C20 23 3.892 0.753 2.699 - 1TET C21 24 3.814 1.225 2.297 - 1TET C22 25 3.780 1.159 2.174 - 1TET H1 26 3.450 1.107 2.228 - 1TET H2 27 3.491 1.236 2.423 - 1TET H3 28 3.940 1.349 2.794 - 1TET H4 29 3.806 1.746 2.787 - 1TET H5 30 3.813 1.733 2.962 - 1TET H6 31 3.665 1.683 2.882 - 1TET H7 32 3.618 1.597 2.683 - 1TET H8 33 3.584 1.462 2.486 - 1TET H9 34 4.116 1.293 2.610 - 1TET H10 35 4.270 1.112 2.545 - 1TET H11 36 4.189 0.872 2.533 - 1TET H12 37 3.784 1.026 2.584 - 1TET H13 38 4.007 0.718 2.514 - 1TET H14 39 3.719 0.777 2.522 - 1TET H15 40 3.977 0.735 2.766 - 1TET H16 41 3.843 0.658 2.685 - 1TET H17 42 3.826 0.827 2.746 - 1TET H18 43 3.917 1.257 2.306 - 1TET H19 44 3.860 1.144 2.103 - 2TET C23 45 3.801 0.747 2.340 - 2TET O3 46 3.905 0.739 2.274 - 2TET C24 47 3.669 0.748 2.269 - 2TET C25 48 3.555 0.798 2.333 - 2TET C26 49 3.434 0.801 2.262 - 2TET C27 50 3.422 0.751 2.131 - 2TET C28 51 3.291 0.737 2.066 - 2TET C29 52 3.171 0.691 2.125 - 2TET C30 53 3.048 0.702 2.055 - 2TET C31 54 3.040 0.743 1.922 - 2TET O4 55 2.925 0.751 1.847 - 2TET C32 56 2.813 0.798 1.912 - 2TET C33 57 3.157 0.778 1.865 - 2TET C34 58 3.278 0.776 1.931 - 2TET C35 59 3.158 0.639 2.259 - 2TET C36 60 3.071 0.696 2.351 - 2TET C37 61 3.065 0.658 2.483 - 2TET C38 62 3.146 0.561 2.534 - 2TET C39 63 3.234 0.495 2.447 - 2TET C40 64 3.239 0.531 2.311 - 2TET C41 65 3.314 0.378 2.503 - 2TET N2 66 3.440 0.371 2.437 - 2TET C42 67 3.242 0.245 2.480 - 2TET C43 68 3.539 0.708 2.065 - 2TET C44 69 3.663 0.704 2.131 - 2TET H20 70 3.562 0.838 2.434 - 2TET H21 71 3.344 0.846 2.304 - 2TET H22 72 2.953 0.682 2.103 - 2TET H23 73 2.837 0.892 1.963 - 2TET H24 74 2.768 0.724 1.979 - 2TET H25 75 2.734 0.819 1.840 - 2TET H26 76 3.158 0.807 1.761 - 2TET H27 77 3.370 0.804 1.878 - 2TET H28 78 3.001 0.770 2.314 - 2TET H29 79 2.994 0.705 2.550 - 2TET H30 80 3.135 0.531 2.638 - 2TET H31 81 3.308 0.483 2.241 - 2TET H32 82 3.331 0.396 2.610 - 2TET H33 83 3.452 0.298 2.365 - 2TET H34 84 3.136 0.251 2.504 - 2TET H35 85 3.282 0.167 2.546 - 2TET H36 86 3.257 0.214 2.375 - 2TET H37 87 3.528 0.660 1.969 - 2TET H38 88 3.753 0.683 2.077 - 3TET C45 89 3.557 0.434 2.472 - 3TET O5 90 3.566 0.499 2.575 - 3TET C46 91 3.677 0.404 2.390 - 3TET C47 92 3.808 0.411 2.443 - 3TET C48 93 3.919 0.387 2.370 - 3TET C49 94 3.913 0.348 2.239 - 3TET C50 95 4.037 0.332 2.152 - 3TET C51 96 4.071 0.222 2.066 - 3TET C52 97 4.186 0.228 1.987 - 3TET C53 98 4.272 0.340 1.979 - 3TET O6 99 4.384 0.354 1.899 - 3TET C54 100 4.451 0.231 1.860 - 3TET C55 101 4.239 0.450 2.063 - 3TET C56 102 4.125 0.444 2.149 - 3TET C57 103 3.990 0.100 2.050 - 3TET C58 104 3.961 0.049 1.920 - 3TET C59 105 3.885 -0.064 1.904 - 3TET C60 106 3.828 -0.126 2.016 - 3TET C61 107 3.848 -0.076 2.141 - 3TET C62 108 3.931 0.034 2.160 - 3TET C63 109 3.781 -0.143 2.256 - 3TET N3 110 3.719 -0.051 2.355 - 3TET C64 111 3.885 -0.224 2.332 - 3TET C65 112 3.786 0.342 2.181 - 3TET C66 113 3.669 0.375 2.251 - 3TET H39 114 3.822 0.437 2.548 - 3TET H40 115 4.018 0.400 2.414 - 3TET H41 116 4.208 0.146 1.917 - 3TET H42 117 4.474 0.177 1.952 - 3TET H43 118 4.543 0.253 1.806 - 3TET H44 119 4.388 0.167 1.795 - 3TET H45 120 4.309 0.534 2.058 - 3TET H46 121 4.091 0.533 2.202 - 3TET H47 122 3.993 0.103 1.831 - 3TET H48 123 3.869 -0.112 1.808 - 3TET H49 124 3.761 -0.211 2.008 - 3TET H50 125 3.950 0.078 2.258 - 3TET H51 126 3.700 -0.205 2.213 - 3TET H52 127 3.786 0.005 2.406 - 3TET H53 128 3.955 -0.270 2.260 - 3TET H54 129 3.839 -0.311 2.378 - 3TET H55 130 3.935 -0.162 2.406 - 3TET H56 131 3.776 0.319 2.076 - 3TET H57 132 3.577 0.381 2.195 - 4TET C67 133 3.600 -0.073 2.420 - 4TET O7 134 3.517 -0.154 2.380 - 4TET C68 135 3.564 -0.008 2.551 - 4TET C69 136 3.481 -0.074 2.637 - 4TET C70 137 3.439 -0.022 2.760 - 4TET C71 138 3.485 0.099 2.809 - 4TET C72 139 3.439 0.146 2.941 - 4TET C73 140 3.515 0.218 3.038 - 4TET C74 141 3.460 0.247 3.167 - 4TET C75 142 3.333 0.211 3.203 - 4TET O8 143 3.285 0.253 3.324 - 4TET C76 144 3.200 0.363 3.322 - 4TET C77 145 3.256 0.141 3.106 - 4TET C78 146 3.309 0.118 2.979 - 4TET C79 147 3.643 0.270 3.014 - 4TET C80 148 3.669 0.411 3.041 - 4TET C81 149 3.796 0.460 3.020 - 4TET C82 150 3.897 0.380 2.974 - 4TET C83 151 3.871 0.248 2.937 - 4TET C84 152 3.746 0.195 2.963 - 4TET C85 153 3.982 0.162 2.887 - 4TET N4 154 3.943 0.069 2.782 - 4TET C86 155 4.048 0.096 3.014 - 4TET C87 156 3.579 0.166 2.722 - 4TET C88 157 3.615 0.110 2.594 - 4TET H58 158 3.440 -0.173 2.620 - 4TET H59 159 3.368 -0.078 2.820 - 4TET H60 160 3.522 0.300 3.239 - 4TET H61 161 3.253 0.455 3.297 - 4TET H62 162 3.151 0.387 3.417 - 4TET H63 163 3.116 0.350 3.253 - 4TET H64 164 3.155 0.108 3.133 - 4TET H65 165 3.245 0.059 2.912 - 4TET H66 166 3.589 0.471 3.083 - 4TET H67 167 3.814 0.566 3.027 - 4TET H68 168 3.998 0.420 2.968 - 4TET H69 169 3.731 0.088 2.949 - 4TET H70 170 4.058 0.229 2.847 - 4TET H71 171 3.844 0.068 2.757 - 4TET H72 172 4.078 0.176 3.082 - 4TET H73 173 4.138 0.043 2.982 - 4TET H74 174 3.980 0.032 3.072 - 4TET H75 175 3.613 0.264 2.752 - 4TET H76 176 3.684 0.165 2.532 - 5CAP C89 177 3.717 0.964 1.806 - 5CAP O9 178 3.738 1.014 1.942 - 5CAP H77 179 3.724 1.052 1.742 - 5CAP H78 180 3.623 0.909 1.803 - 5CAP H79 181 3.798 0.900 1.770 - 6CAP C90 182 4.388 0.088 2.618 - 6CAP C91 183 4.247 0.065 2.560 - 6CAP C92 184 4.233 -0.074 2.495 - 6CAP C93 185 4.217 0.168 2.449 - 6CAP O10 186 4.153 0.079 2.670 - 6CAP C94 187 4.021 0.063 2.665 - 6CAP O11 188 3.955 0.032 2.564 - 6CAP H80 189 4.462 0.053 2.545 - 6CAP H81 190 4.401 0.034 2.712 - 6CAP H82 191 4.399 0.196 2.633 - 6CAP H83 192 4.260 -0.149 2.570 - 6CAP H84 193 4.300 -0.079 2.408 - 6CAP H85 194 4.131 -0.097 2.464 - 6CAP H86 195 4.214 0.260 2.508 - 6CAP H87 196 4.298 0.173 2.375 - 6CAP H88 197 4.124 0.147 2.396 - 4.33063 4.33063 4.33063 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118400.0 - 197 - 1TET C1 1 3.521 1.109 2.270 - 1TET O1 2 3.405 1.097 2.305 - 1TET C2 3 3.616 1.144 2.377 - 1TET C3 4 3.575 1.164 2.510 - 1TET C4 5 3.672 1.198 2.606 - 1TET C5 6 3.806 1.218 2.571 - 1TET C6 7 3.907 1.246 2.673 - 1TET C7 8 4.035 1.187 2.680 - 1TET C8 9 4.120 1.206 2.785 - 1TET C9 10 4.071 1.280 2.892 - 1TET O2 11 4.164 1.300 2.990 - 1TET C10 12 4.124 1.313 3.124 - 1TET C11 13 3.946 1.338 2.896 - 1TET C12 14 3.866 1.314 2.785 - 1TET C13 15 4.078 1.086 2.582 - 1TET C14 16 4.196 1.088 2.514 - 1TET C15 17 4.236 0.998 2.418 - 1TET C16 18 4.158 0.882 2.402 - 1TET C17 19 4.038 0.869 2.476 - 1TET C18 20 3.998 0.977 2.559 - 1TET C19 21 3.947 0.745 2.463 - 1TET N1 22 3.823 0.776 2.391 - 1TET C20 23 3.928 0.691 2.610 - 1TET C21 24 3.840 1.212 2.437 - 1TET C22 25 3.744 1.180 2.341 - 1TET H1 26 3.475 1.135 2.540 - 1TET H2 27 3.635 1.196 2.708 - 1TET H3 28 4.219 1.163 2.790 - 1TET H4 29 4.029 1.265 3.146 - 1TET H5 30 4.108 1.419 3.150 - 1TET H6 31 4.208 1.277 3.184 - 1TET H7 32 3.903 1.392 2.980 - 1TET H8 33 3.772 1.364 2.806 - 1TET H9 34 4.256 1.178 2.523 - 1TET H10 35 4.326 1.007 2.359 - 1TET H11 36 4.182 0.805 2.331 - 1TET H12 37 3.904 0.969 2.614 - 1TET H13 38 3.997 0.667 2.404 - 1TET H14 39 3.746 0.798 2.453 - 1TET H15 40 3.850 0.749 2.661 - 1TET H16 41 4.022 0.694 2.665 - 1TET H17 42 3.897 0.586 2.602 - 1TET H18 43 3.939 1.240 2.403 - 1TET H19 44 3.763 1.183 2.235 - 2TET C23 45 3.793 0.754 2.257 - 2TET O3 46 3.887 0.727 2.178 - 2TET C24 47 3.654 0.733 2.210 - 2TET C25 48 3.549 0.767 2.294 - 2TET C26 49 3.415 0.768 2.255 - 2TET C27 50 3.379 0.712 2.132 - 2TET C28 51 3.244 0.711 2.078 - 2TET C29 52 3.126 0.666 2.152 - 2TET C30 53 3.002 0.653 2.078 - 2TET C31 54 2.988 0.693 1.946 - 2TET O4 55 2.859 0.680 1.890 - 2TET C32 56 2.845 0.691 1.747 - 2TET C33 57 3.105 0.749 1.885 - 2TET C34 58 3.226 0.751 1.947 - 2TET C35 59 3.132 0.616 2.290 - 2TET C36 60 3.036 0.658 2.383 - 2TET C37 61 3.039 0.618 2.514 - 2TET C38 62 3.132 0.518 2.558 - 2TET C39 63 3.219 0.458 2.462 - 2TET C40 64 3.223 0.510 2.332 - 2TET C41 65 3.313 0.352 2.512 - 2TET N2 66 3.428 0.319 2.429 - 2TET C42 67 3.235 0.217 2.519 - 2TET C43 68 3.491 0.670 2.053 - 2TET C44 69 3.625 0.685 2.084 - 2TET H20 70 3.572 0.806 2.392 - 2TET H21 71 3.341 0.810 2.321 - 2TET H22 72 2.919 0.607 2.130 - 2TET H23 73 2.874 0.597 1.698 - 2TET H24 74 2.891 0.782 1.708 - 2TET H25 75 2.739 0.704 1.725 - 2TET H26 76 3.114 0.793 1.786 - 2TET H27 77 3.311 0.796 1.897 - 2TET H28 78 2.961 0.734 2.361 - 2TET H29 79 2.959 0.664 2.572 - 2TET H30 80 3.132 0.483 2.661 - 2TET H31 81 3.292 0.478 2.254 - 2TET H32 82 3.354 0.373 2.611 - 2TET H33 83 3.423 0.232 2.375 - 2TET H34 84 3.300 0.142 2.566 - 2TET H35 85 3.205 0.184 2.419 - 2TET H36 86 3.142 0.220 2.578 - 2TET H37 87 3.473 0.629 1.954 - 2TET H38 88 3.699 0.655 2.012 - 3TET C45 89 3.535 0.402 2.402 - 3TET O5 90 3.543 0.500 2.475 - 3TET C46 91 3.626 0.381 2.293 - 3TET C47 92 3.758 0.422 2.301 - 3TET C48 93 3.847 0.403 2.195 - 3TET C49 94 3.805 0.339 2.075 - 3TET C50 95 3.900 0.310 1.963 - 3TET C51 96 3.935 0.177 1.920 - 3TET C52 97 4.025 0.162 1.812 - 3TET C53 98 4.082 0.271 1.746 - 3TET O6 99 4.155 0.242 1.634 - 3TET C54 100 4.218 0.348 1.561 - 3TET C55 101 4.048 0.403 1.792 - 3TET C56 102 3.958 0.416 1.898 - 3TET C57 103 3.895 0.046 1.989 - 3TET C58 104 3.843 -0.056 1.909 - 3TET C59 105 3.805 -0.180 1.965 - 3TET C60 106 3.833 -0.206 2.098 - 3TET C61 107 3.890 -0.107 2.176 - 3TET C62 108 3.919 0.021 2.124 - 3TET C63 109 3.917 -0.131 2.322 - 3TET N3 110 3.835 -0.045 2.404 - 3TET C64 111 4.063 -0.118 2.355 - 3TET C65 112 3.671 0.300 2.067 - 3TET C66 113 3.583 0.320 2.170 - 3TET H39 114 3.798 0.471 2.390 - 3TET H40 115 3.951 0.436 2.204 - 3TET H41 116 4.052 0.063 1.777 - 3TET H42 117 4.144 0.402 1.502 - 3TET H43 118 4.293 0.310 1.493 - 3TET H44 119 4.269 0.412 1.633 - 3TET H45 120 4.080 0.490 1.735 - 3TET H46 121 3.929 0.517 1.924 - 3TET H47 122 3.813 -0.035 1.807 - 3TET H48 123 3.760 -0.247 1.893 - 3TET H49 124 3.798 -0.295 2.150 - 3TET H50 125 3.964 0.089 2.195 - 3TET H51 126 3.893 -0.235 2.346 - 3TET H52 127 3.879 0.022 2.467 - 3TET H53 128 4.086 -0.160 2.453 - 3TET H54 129 4.092 -0.013 2.361 - 3TET H55 130 4.131 -0.163 2.282 - 3TET H56 131 3.630 0.264 1.973 - 3TET H57 132 3.478 0.296 2.157 - 4TET C67 133 3.704 -0.071 2.439 - 4TET O7 134 3.651 -0.167 2.387 - 4TET C68 135 3.647 0.002 2.553 - 4TET C69 136 3.549 -0.053 2.629 - 4TET C70 137 3.482 0.017 2.730 - 4TET C71 138 3.518 0.150 2.752 - 4TET C72 139 3.451 0.233 2.851 - 4TET C73 140 3.510 0.328 2.933 - 4TET C74 141 3.426 0.400 3.027 - 4TET C75 142 3.287 0.381 3.026 - 4TET O8 143 3.203 0.448 3.113 - 4TET C76 144 3.251 0.539 3.211 - 4TET C77 145 3.228 0.286 2.943 - 4TET C78 146 3.311 0.213 2.857 - 4TET C79 147 3.656 0.352 2.947 - 4TET C80 148 3.717 0.482 2.936 - 4TET C81 149 3.855 0.498 2.961 - 4TET C82 150 3.934 0.386 2.983 - 4TET C83 151 3.882 0.254 2.976 - 4TET C84 152 3.742 0.241 2.968 - 4TET C85 153 3.980 0.136 2.983 - 4TET N4 154 3.971 0.060 2.866 - 4TET C86 155 3.943 0.050 3.105 - 4TET C87 156 3.614 0.209 2.668 - 4TET C88 157 3.679 0.133 2.573 - 4TET H58 158 3.504 -0.147 2.599 - 4TET H59 159 3.404 -0.037 2.782 - 4TET H60 160 3.475 0.462 3.102 - 4TET H61 161 3.300 0.626 3.166 - 4TET H62 162 3.332 0.495 3.271 - 4TET H63 163 3.169 0.569 3.276 - 4TET H64 164 3.120 0.274 2.941 - 4TET H65 165 3.270 0.140 2.787 - 4TET H66 166 3.654 0.570 2.921 - 4TET H67 167 3.901 0.596 2.971 - 4TET H68 168 4.041 0.403 2.994 - 4TET H69 169 3.696 0.142 2.961 - 4TET H70 170 4.081 0.174 3.000 - 4TET H71 171 3.895 -0.008 2.859 - 4TET H72 172 3.956 0.107 3.197 - 4TET H73 173 4.007 -0.039 3.110 - 4TET H74 174 3.839 0.021 3.093 - 4TET H75 175 3.651 0.310 2.681 - 4TET H76 176 3.754 0.182 2.512 - 5CAP C89 177 3.465 1.061 2.051 - 5CAP O9 178 3.566 1.084 2.148 - 5CAP H77 179 3.508 1.035 1.954 - 5CAP H78 180 3.404 1.149 2.033 - 5CAP H79 181 3.399 0.980 2.083 - 6CAP C90 182 4.264 0.381 2.727 - 6CAP C91 183 4.189 0.274 2.659 - 6CAP C92 184 4.284 0.183 2.568 - 6CAP C93 185 4.081 0.342 2.581 - 6CAP O10 186 4.134 0.195 2.774 - 6CAP C94 187 4.043 0.094 2.755 - 6CAP O11 188 4.018 0.035 2.648 - 6CAP H80 189 4.295 0.455 2.652 - 6CAP H81 190 4.349 0.335 2.776 - 6CAP H82 191 4.202 0.436 2.798 - 6CAP H83 192 4.336 0.250 2.499 - 6CAP H84 193 4.223 0.112 2.511 - 6CAP H85 194 4.359 0.125 2.623 - 6CAP H86 195 4.123 0.422 2.520 - 6CAP H87 196 4.029 0.278 2.510 - 6CAP H88 197 3.999 0.382 2.643 - 4.33342 4.33342 4.33342 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118600.0 - 197 - 1TET C1 1 3.500 1.252 1.946 - 1TET O1 2 3.381 1.275 1.971 - 1TET C2 3 3.596 1.296 2.047 - 1TET C3 4 3.734 1.293 2.019 - 1TET C4 5 3.829 1.325 2.113 - 1TET C5 6 3.791 1.364 2.244 - 1TET C6 7 3.886 1.406 2.346 - 1TET C7 8 3.889 1.344 2.466 - 1TET C8 9 3.982 1.391 2.563 - 1TET C9 10 4.076 1.490 2.535 - 1TET O2 11 4.167 1.525 2.635 - 1TET C10 12 4.267 1.631 2.620 - 1TET C11 13 4.069 1.558 2.411 - 1TET C12 14 3.978 1.514 2.321 - 1TET C13 15 3.804 1.227 2.502 - 1TET C14 16 3.717 1.231 2.617 - 1TET C15 17 3.645 1.121 2.652 - 1TET C16 18 3.638 1.000 2.574 - 1TET C17 19 3.701 1.006 2.447 - 1TET C18 20 3.790 1.110 2.413 - 1TET C19 21 3.690 0.894 2.346 - 1TET N1 22 3.585 0.920 2.262 - 1TET C20 23 3.676 0.755 2.412 - 1TET C21 24 3.652 1.361 2.277 - 1TET C22 25 3.557 1.320 2.181 - 1TET H1 26 3.769 1.256 1.923 - 1TET H2 27 3.932 1.308 2.085 - 1TET H3 28 4.001 1.343 2.658 - 1TET H4 29 4.353 1.606 2.557 - 1TET H5 30 4.312 1.657 2.716 - 1TET H6 31 4.220 1.718 2.572 - 1TET H7 32 4.126 1.648 2.395 - 1TET H8 33 3.968 1.567 2.226 - 1TET H9 34 3.716 1.319 2.679 - 1TET H10 35 3.597 1.122 2.749 - 1TET H11 36 3.574 0.922 2.614 - 1TET H12 37 3.837 1.114 2.315 - 1TET H13 38 3.781 0.888 2.287 - 1TET H14 39 3.494 0.941 2.302 - 1TET H15 40 3.664 0.679 2.334 - 1TET H16 41 3.583 0.746 2.469 - 1TET H17 42 3.763 0.723 2.469 - 1TET H18 43 3.617 1.403 2.371 - 1TET H19 44 3.453 1.302 2.209 - 2TET C23 45 3.570 0.884 2.126 - 2TET O3 46 3.671 0.838 2.068 - 2TET C24 47 3.440 0.880 2.057 - 2TET C25 48 3.338 0.959 2.106 - 2TET C26 49 3.212 0.950 2.054 - 2TET C27 50 3.184 0.878 1.935 - 2TET C28 51 3.056 0.885 1.871 - 2TET C29 52 2.931 0.859 1.938 - 2TET C30 53 2.810 0.875 1.857 - 2TET C31 54 2.811 0.919 1.729 - 2TET O4 55 2.686 0.953 1.663 - 2TET C32 56 2.675 0.950 1.521 - 2TET C33 57 2.934 0.946 1.673 - 2TET C34 58 3.053 0.927 1.740 - 2TET C35 59 2.915 0.802 2.068 - 2TET C36 60 2.812 0.845 2.158 - 2TET C37 61 2.797 0.791 2.282 - 2TET C38 62 2.881 0.692 2.327 - 2TET C39 63 2.983 0.648 2.246 - 2TET C40 64 3.004 0.706 2.116 - 2TET C41 65 3.076 0.543 2.296 - 2TET N2 66 3.218 0.571 2.263 - 2TET C42 67 3.032 0.414 2.221 - 2TET C43 68 3.293 0.803 1.878 - 2TET C44 69 3.417 0.808 1.939 - 2TET H20 70 3.347 1.019 2.197 - 2TET H21 71 3.141 1.020 2.096 - 2TET H22 72 2.716 0.856 1.905 - 2TET H23 73 2.771 0.981 1.478 - 2TET H24 74 2.597 1.022 1.492 - 2TET H25 75 2.650 0.852 1.481 - 2TET H26 76 2.940 0.974 1.569 - 2TET H27 77 3.145 0.953 1.689 - 2TET H28 78 2.735 0.918 2.132 - 2TET H29 79 2.719 0.833 2.345 - 2TET H30 80 2.869 0.652 2.427 - 2TET H31 81 3.085 0.669 2.053 - 2TET H32 82 3.070 0.519 2.402 - 2TET H33 83 3.236 0.617 2.174 - 2TET H34 84 3.109 0.337 2.215 - 2TET H35 85 3.003 0.440 2.119 - 2TET H36 86 2.945 0.363 2.265 - 2TET H37 87 3.285 0.747 1.785 - 2TET H38 88 3.491 0.738 1.901 - 3TET C45 89 3.323 0.494 2.320 - 3TET O5 90 3.302 0.432 2.425 - 3TET C46 91 3.460 0.496 2.267 - 3TET C47 92 3.558 0.433 2.349 - 3TET C48 93 3.684 0.421 2.304 - 3TET C49 94 3.726 0.464 2.176 - 3TET C50 95 3.872 0.446 2.142 - 3TET C51 96 3.946 0.323 2.147 - 3TET C52 97 4.081 0.323 2.110 - 3TET C53 98 4.148 0.437 2.068 - 3TET O6 99 4.281 0.418 2.033 - 3TET C54 100 4.351 0.522 1.964 - 3TET C55 101 4.078 0.556 2.063 - 3TET C56 102 3.947 0.565 2.094 - 3TET C57 103 3.885 0.196 2.193 - 3TET C58 104 3.756 0.157 2.148 - 3TET C59 105 3.707 0.036 2.189 - 3TET C60 106 3.780 -0.056 2.268 - 3TET C61 107 3.905 -0.018 2.320 - 3TET C62 108 3.958 0.108 2.277 - 3TET C63 109 3.989 -0.117 2.404 - 3TET N3 110 3.951 -0.103 2.544 - 3TET C64 111 4.139 -0.096 2.393 - 3TET C65 112 3.627 0.520 2.096 - 3TET C66 113 3.492 0.541 2.141 - 3TET H39 114 3.541 0.397 2.451 - 3TET H40 115 3.759 0.381 2.371 - 3TET H41 116 4.135 0.229 2.116 - 3TET H42 117 4.444 0.482 1.919 - 3TET H43 118 4.376 0.600 2.036 - 3TET H44 119 4.299 0.566 1.878 - 3TET H45 120 4.131 0.641 2.020 - 3TET H46 121 3.898 0.662 2.098 - 3TET H47 122 3.707 0.220 2.075 - 3TET H48 123 3.608 0.006 2.156 - 3TET H49 124 3.734 -0.151 2.290 - 3TET H50 125 4.053 0.146 2.312 - 3TET H51 126 3.974 -0.218 2.367 - 3TET H52 127 4.012 -0.046 2.603 - 3TET H53 128 4.189 -0.162 2.465 - 3TET H54 129 4.162 0.009 2.418 - 3TET H55 130 4.170 -0.126 2.293 - 3TET H56 131 3.662 0.543 1.997 - 3TET H57 132 3.420 0.588 2.075 - 4TET C67 133 3.863 -0.188 2.613 - 4TET O7 134 3.820 -0.282 2.542 - 4TET C68 135 3.828 -0.180 2.756 - 4TET C69 136 3.741 -0.265 2.819 - 4TET C70 137 3.712 -0.256 2.956 - 4TET C71 138 3.759 -0.153 3.030 - 4TET C72 139 3.727 -0.148 3.182 - 4TET C73 140 3.824 -0.135 3.279 - 4TET C74 141 3.782 -0.141 3.417 - 4TET C75 142 3.643 -0.162 3.453 - 4TET O8 143 3.597 -0.164 3.579 - 4TET C76 144 3.693 -0.183 3.683 - 4TET C77 145 3.558 -0.167 3.348 - 4TET C78 146 3.589 -0.164 3.214 - 4TET C79 147 3.968 -0.105 3.254 - 4TET C80 148 4.027 0.013 3.303 - 4TET C81 149 4.167 0.028 3.291 - 4TET C82 150 4.248 -0.062 3.215 - 4TET C83 151 4.181 -0.163 3.148 - 4TET C84 152 4.044 -0.197 3.177 - 4TET C85 153 4.250 -0.263 3.054 - 4TET N4 154 4.204 -0.244 2.916 - 4TET C86 155 4.231 -0.410 3.094 - 4TET C87 156 3.834 -0.052 2.967 - 4TET C88 157 3.875 -0.075 2.832 - 4TET H58 158 3.695 -0.344 2.759 - 4TET H59 159 3.656 -0.332 3.008 - 4TET H60 160 3.864 -0.130 3.487 - 4TET H61 161 3.773 -0.252 3.657 - 4TET H62 162 3.649 -0.218 3.776 - 4TET H63 163 3.742 -0.087 3.701 - 4TET H64 164 3.455 -0.181 3.382 - 4TET H65 165 3.513 -0.179 3.139 - 4TET H66 166 3.973 0.088 3.358 - 4TET H67 167 4.210 0.118 3.334 - 4TET H68 168 4.355 -0.052 3.198 - 4TET H69 169 4.002 -0.287 3.135 - 4TET H70 170 4.358 -0.245 3.059 - 4TET H71 171 4.130 -0.304 2.877 - 4TET H72 172 4.125 -0.432 3.082 - 4TET H73 173 4.256 -0.435 3.198 - 4TET H74 174 4.290 -0.478 3.031 - 4TET H75 175 3.856 0.036 3.027 - 4TET H76 176 3.949 -0.004 2.795 - 5CAP C89 177 3.434 1.142 1.744 - 5CAP O9 178 3.540 1.197 1.827 - 5CAP H77 179 3.365 1.220 1.709 - 5CAP H78 180 3.375 1.069 1.801 - 5CAP H79 181 3.467 1.093 1.651 - 6CAP C90 182 4.480 0.136 2.891 - 6CAP C91 183 4.351 0.087 2.830 - 6CAP C92 184 4.389 0.087 2.677 - 6CAP C93 185 4.228 0.166 2.866 - 6CAP O10 186 4.337 -0.052 2.890 - 6CAP C94 187 4.237 -0.132 2.845 - 6CAP O11 188 4.174 -0.122 2.744 - 6CAP H80 189 4.562 0.077 2.851 - 6CAP H81 190 4.483 0.125 2.999 - 6CAP H82 191 4.485 0.242 2.862 - 6CAP H83 192 4.454 -0.001 2.662 - 6CAP H84 193 4.438 0.181 2.652 - 6CAP H85 194 4.293 0.068 2.627 - 6CAP H86 195 4.140 0.135 2.810 - 6CAP H87 196 4.209 0.157 2.974 - 6CAP H88 197 4.242 0.271 2.838 - 4.30809 4.30809 4.30809 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118800.0 - 197 - 1TET C1 1 3.623 1.060 2.073 - 1TET O1 2 3.501 1.056 2.071 - 1TET C2 3 3.682 1.096 2.205 - 1TET C3 4 3.601 1.142 2.311 - 1TET C4 5 3.650 1.184 2.436 - 1TET C5 6 3.787 1.175 2.458 - 1TET C6 7 3.838 1.225 2.592 - 1TET C7 8 3.951 1.162 2.655 - 1TET C8 9 4.007 1.221 2.775 - 1TET C9 10 3.958 1.338 2.828 - 1TET O2 11 4.024 1.388 2.938 - 1TET C10 12 3.996 1.526 2.976 - 1TET C11 13 3.841 1.393 2.767 - 1TET C12 14 3.782 1.334 2.655 - 1TET C13 15 4.002 1.026 2.611 - 1TET C14 16 4.145 1.016 2.612 - 1TET C15 17 4.201 0.888 2.584 - 1TET C16 18 4.123 0.779 2.559 - 1TET C17 19 3.984 0.789 2.568 - 1TET C18 20 3.922 0.913 2.592 - 1TET C19 21 3.909 0.666 2.538 - 1TET N1 22 3.791 0.704 2.462 - 1TET C20 23 3.873 0.599 2.669 - 1TET C21 24 3.865 1.119 2.358 - 1TET C22 25 3.817 1.090 2.227 - 1TET H1 26 3.493 1.148 2.309 - 1TET H2 27 3.586 1.228 2.512 - 1TET H3 28 4.081 1.168 2.833 - 1TET H4 29 4.068 1.557 3.052 - 1TET H5 30 3.894 1.536 3.013 - 1TET H6 31 4.016 1.594 2.892 - 1TET H7 32 3.802 1.485 2.808 - 1TET H8 33 3.692 1.378 2.615 - 1TET H9 34 4.208 1.101 2.636 - 1TET H10 35 4.308 0.871 2.586 - 1TET H11 36 4.167 0.685 2.530 - 1TET H12 37 3.816 0.928 2.604 - 1TET H13 38 3.973 0.596 2.483 - 1TET H14 39 3.700 0.678 2.502 - 1TET H15 40 3.797 0.656 2.724 - 1TET H16 41 3.960 0.581 2.733 - 1TET H17 42 3.837 0.499 2.643 - 1TET H18 43 3.972 1.105 2.373 - 1TET H19 44 3.887 1.045 2.157 - 2TET C23 45 3.785 0.712 2.318 - 2TET O3 46 3.887 0.689 2.249 - 2TET C24 47 3.657 0.727 2.249 - 2TET C25 48 3.549 0.788 2.317 - 2TET C26 49 3.426 0.802 2.245 - 2TET C27 50 3.403 0.748 2.120 - 2TET C28 51 3.266 0.752 2.066 - 2TET C29 52 3.147 0.712 2.127 - 2TET C30 53 3.021 0.716 2.060 - 2TET C31 54 3.010 0.764 1.925 - 2TET O4 55 2.888 0.775 1.864 - 2TET C32 56 2.811 0.653 1.852 - 2TET C33 57 3.126 0.816 1.871 - 2TET C34 58 3.246 0.810 1.937 - 2TET C35 59 3.152 0.657 2.266 - 2TET C36 60 3.084 0.730 2.366 - 2TET C37 61 3.078 0.676 2.493 - 2TET C38 62 3.148 0.558 2.531 - 2TET C39 63 3.227 0.491 2.436 - 2TET C40 64 3.227 0.541 2.305 - 2TET C41 65 3.301 0.364 2.483 - 2TET N2 66 3.412 0.345 2.395 - 2TET C42 67 3.207 0.242 2.469 - 2TET C43 68 3.509 0.683 2.053 - 2TET C44 69 3.636 0.674 2.117 - 2TET H20 70 3.564 0.823 2.419 - 2TET H21 71 3.340 0.848 2.295 - 2TET H22 72 2.937 0.678 2.117 - 2TET H23 73 2.805 0.601 1.949 - 2TET H24 74 2.847 0.586 1.775 - 2TET H25 75 2.708 0.679 1.824 - 2TET H26 76 3.116 0.858 1.772 - 2TET H27 77 3.326 0.855 1.877 - 2TET H28 78 3.026 0.820 2.352 - 2TET H29 79 3.017 0.715 2.574 - 2TET H30 80 3.141 0.522 2.632 - 2TET H31 81 3.276 0.480 2.229 - 2TET H32 82 3.339 0.378 2.585 - 2TET H33 83 3.401 0.278 2.318 - 2TET H34 84 3.266 0.155 2.498 - 2TET H35 85 3.172 0.230 2.367 - 2TET H36 86 3.118 0.253 2.531 - 2TET H37 87 3.491 0.633 1.959 - 2TET H38 88 3.712 0.618 2.064 - 3TET C45 89 3.534 0.415 2.400 - 3TET O5 90 3.547 0.495 2.492 - 3TET C46 91 3.638 0.384 2.295 - 3TET C47 92 3.771 0.404 2.319 - 3TET C48 93 3.873 0.384 2.225 - 3TET C49 94 3.832 0.336 2.097 - 3TET C50 95 3.938 0.326 1.996 - 3TET C51 96 3.990 0.204 1.952 - 3TET C52 97 4.084 0.200 1.847 - 3TET C53 98 4.140 0.310 1.795 - 3TET O6 99 4.247 0.303 1.702 - 3TET C54 100 4.312 0.426 1.668 - 3TET C55 101 4.085 0.437 1.840 - 3TET C56 102 3.987 0.447 1.939 - 3TET C57 103 3.940 0.078 2.002 - 3TET C58 104 3.884 -0.022 1.916 - 3TET C59 105 3.837 -0.136 1.974 - 3TET C60 106 3.839 -0.165 2.109 - 3TET C61 107 3.897 -0.068 2.195 - 3TET C62 108 3.938 0.054 2.141 - 3TET C63 109 3.908 -0.109 2.343 - 3TET N3 110 3.835 -0.010 2.423 - 3TET C64 111 4.054 -0.110 2.388 - 3TET C65 112 3.695 0.308 2.071 - 3TET C66 113 3.599 0.332 2.170 - 3TET H39 114 3.799 0.449 2.414 - 3TET H40 115 3.978 0.396 2.247 - 3TET H41 116 4.129 0.104 1.820 - 3TET H42 117 4.379 0.406 1.584 - 3TET H43 118 4.367 0.463 1.755 - 3TET H44 119 4.243 0.500 1.628 - 3TET H45 120 4.123 0.534 1.808 - 3TET H46 121 3.947 0.545 1.964 - 3TET H47 122 3.872 0.011 1.813 - 3TET H48 123 3.789 -0.208 1.908 - 3TET H49 124 3.808 -0.266 2.134 - 3TET H50 125 3.977 0.121 2.216 - 3TET H51 126 3.868 -0.209 2.359 - 3TET H52 127 3.894 0.058 2.472 - 3TET H53 128 4.061 -0.125 2.496 - 3TET H54 129 4.097 -0.013 2.365 - 3TET H55 130 4.112 -0.192 2.342 - 3TET H56 131 3.670 0.271 1.972 - 3TET H57 132 3.494 0.314 2.155 - 4TET C67 133 3.703 -0.025 2.467 - 4TET O7 134 3.642 -0.121 2.420 - 4TET C68 135 3.637 0.060 2.568 - 4TET C69 136 3.538 -0.007 2.644 - 4TET C70 137 3.464 0.064 2.737 - 4TET C71 138 3.488 0.198 2.764 - 4TET C72 139 3.414 0.262 2.872 - 4TET C73 140 3.482 0.325 2.975 - 4TET C74 141 3.400 0.388 3.073 - 4TET C75 142 3.258 0.373 3.077 - 4TET O8 143 3.178 0.420 3.176 - 4TET C76 144 3.215 0.398 3.313 - 4TET C77 145 3.193 0.312 2.971 - 4TET C78 146 3.270 0.254 2.872 - 4TET C79 147 3.628 0.335 2.999 - 4TET C80 148 3.682 0.457 3.021 - 4TET C81 149 3.818 0.472 3.003 - 4TET C82 150 3.904 0.364 2.974 - 4TET C83 151 3.850 0.232 2.978 - 4TET C84 152 3.709 0.223 2.980 - 4TET C85 153 3.935 0.109 2.965 - 4TET N4 154 3.940 0.086 2.820 - 4TET C86 155 3.879 -0.024 3.033 - 4TET C87 156 3.595 0.263 2.697 - 4TET C88 157 3.669 0.191 2.604 - 4TET H58 158 3.511 -0.111 2.622 - 4TET H59 159 3.390 0.016 2.801 - 4TET H60 160 3.452 0.446 3.149 - 4TET H61 161 3.126 0.370 3.371 - 4TET H62 162 3.259 0.482 3.367 - 4TET H63 163 3.288 0.318 3.304 - 4TET H64 164 3.086 0.293 2.966 - 4TET H65 165 3.221 0.201 2.791 - 4TET H66 166 3.623 0.547 3.032 - 4TET H67 167 3.857 0.574 3.011 - 4TET H68 168 4.009 0.374 2.949 - 4TET H69 169 3.650 0.133 2.976 - 4TET H70 170 4.033 0.138 3.005 - 4TET H71 171 3.851 0.062 2.776 - 4TET H72 172 3.870 -0.012 3.141 - 4TET H73 173 3.953 -0.103 3.011 - 4TET H74 174 3.785 -0.052 2.986 - 4TET H75 175 3.623 0.368 2.711 - 4TET H76 176 3.740 0.254 2.552 - 5CAP C89 177 3.635 0.984 1.851 - 5CAP O9 178 3.701 1.027 1.967 - 5CAP H77 179 3.592 1.060 1.786 - 5CAP H78 180 3.555 0.912 1.868 - 5CAP H79 181 3.708 0.937 1.784 - 6CAP C90 182 4.366 0.295 2.767 - 6CAP C91 183 4.246 0.242 2.689 - 6CAP C92 184 4.305 0.127 2.601 - 6CAP C93 185 4.203 0.357 2.604 - 6CAP O10 186 4.147 0.185 2.782 - 6CAP C94 187 4.026 0.141 2.739 - 6CAP O11 188 3.979 0.155 2.625 - 6CAP H80 189 4.408 0.226 2.841 - 6CAP H81 190 4.332 0.383 2.823 - 6CAP H82 191 4.447 0.333 2.704 - 6CAP H83 192 4.230 0.092 2.530 - 6CAP H84 193 4.329 0.038 2.660 - 6CAP H85 194 4.393 0.162 2.544 - 6CAP H86 195 4.146 0.431 2.663 - 6CAP H87 196 4.283 0.409 2.549 - 6CAP H88 197 4.132 0.319 2.531 - 4.32308 4.32308 4.32308 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 119000.0 - 197 - 1TET C1 1 4.203 0.705 2.763 - 1TET O1 2 4.163 0.607 2.824 - 1TET C2 3 4.110 0.819 2.752 - 1TET C3 4 3.986 0.830 2.818 - 1TET C4 5 3.910 0.946 2.819 - 1TET C5 6 3.956 1.057 2.744 - 1TET C6 7 3.872 1.182 2.741 - 1TET C7 8 3.733 1.191 2.714 - 1TET C8 9 3.671 1.315 2.707 - 1TET C9 10 3.742 1.433 2.744 - 1TET O2 11 3.686 1.555 2.752 - 1TET C10 12 3.622 1.594 2.631 - 1TET C11 13 3.875 1.421 2.780 - 1TET C12 14 3.937 1.299 2.779 - 1TET C13 15 3.662 1.076 2.669 - 1TET C14 16 3.548 1.028 2.736 - 1TET C15 17 3.476 0.919 2.683 - 1TET C16 18 3.526 0.848 2.582 - 1TET C17 19 3.649 0.886 2.520 - 1TET C18 20 3.713 1.001 2.561 - 1TET C19 21 3.711 0.801 2.414 - 1TET N1 22 3.602 0.771 2.320 - 1TET C20 23 3.764 0.670 2.476 - 1TET C21 24 4.073 1.049 2.674 - 1TET C22 25 4.148 0.929 2.673 - 1TET H1 26 3.948 0.745 2.874 - 1TET H2 27 3.817 0.953 2.873 - 1TET H3 28 3.567 1.326 2.680 - 1TET H4 29 3.608 1.703 2.623 - 1TET H5 30 3.521 1.553 2.636 - 1TET H6 31 3.666 1.552 2.540 - 1TET H7 32 3.926 1.512 2.809 - 1TET H8 33 4.041 1.286 2.806 - 1TET H9 34 3.511 1.074 2.827 - 1TET H10 35 3.389 0.890 2.740 - 1TET H11 36 3.478 0.755 2.555 - 1TET H12 37 3.805 1.031 2.513 - 1TET H13 38 3.791 0.852 2.358 - 1TET H14 39 3.505 0.761 2.353 - 1TET H15 40 3.687 0.618 2.533 - 1TET H16 41 3.841 0.700 2.548 - 1TET H17 42 3.809 0.606 2.400 - 1TET H18 43 4.115 1.128 2.611 - 1TET H19 44 4.239 0.929 2.614 - 2TET C23 45 3.615 0.717 2.196 - 2TET O3 46 3.724 0.696 2.147 - 2TET C24 47 3.491 0.699 2.107 - 2TET C25 48 3.504 0.636 1.984 - 2TET C26 49 3.394 0.618 1.901 - 2TET C27 50 3.266 0.659 1.939 - 2TET C28 51 3.150 0.626 1.849 - 2TET C29 52 3.019 0.585 1.896 - 2TET C30 53 2.920 0.547 1.802 - 2TET C31 54 2.945 0.552 1.662 - 2TET O4 55 2.842 0.523 1.573 - 2TET C32 56 2.874 0.446 1.458 - 2TET C33 57 3.074 0.586 1.615 - 2TET C34 58 3.173 0.618 1.715 - 2TET C35 59 2.991 0.569 2.042 - 2TET C36 60 2.870 0.624 2.099 - 2TET C37 61 2.836 0.607 2.233 - 2TET C38 62 2.925 0.541 2.320 - 2TET C39 63 3.044 0.481 2.264 - 2TET C40 64 3.077 0.494 2.124 - 2TET C41 65 3.142 0.434 2.375 - 2TET N2 66 3.263 0.385 2.313 - 2TET C42 67 3.089 0.313 2.463 - 2TET C43 68 3.253 0.728 2.058 - 2TET C44 69 3.365 0.747 2.149 - 2TET H20 70 3.602 0.602 1.955 - 2TET H21 71 3.415 0.562 1.810 - 2TET H22 72 2.824 0.508 1.834 - 2TET H23 73 2.916 0.511 1.382 - 2TET H24 74 2.784 0.394 1.423 - 2TET H25 75 2.948 0.372 1.488 - 2TET H26 76 3.101 0.593 1.510 - 2TET H27 77 3.272 0.644 1.683 - 2TET H28 78 2.805 0.678 2.032 - 2TET H29 79 2.742 0.646 2.272 - 2TET H30 80 2.911 0.538 2.428 - 2TET H31 81 3.174 0.463 2.089 - 2TET H32 82 3.158 0.519 2.442 - 2TET H33 83 3.248 0.301 2.258 - 2TET H34 84 3.066 0.225 2.403 - 2TET H35 85 3.003 0.343 2.523 - 2TET H36 86 3.168 0.284 2.534 - 2TET H37 87 3.155 0.765 2.087 - 2TET H38 88 3.342 0.797 2.243 - 3TET C45 89 3.390 0.432 2.328 - 3TET O5 90 3.404 0.532 2.397 - 3TET C46 91 3.497 0.371 2.248 - 3TET C47 92 3.631 0.377 2.296 - 3TET C48 93 3.734 0.336 2.215 - 3TET C49 94 3.716 0.276 2.089 - 3TET C50 95 3.827 0.262 2.001 - 3TET C51 96 3.849 0.141 1.927 - 3TET C52 97 3.958 0.144 1.834 - 3TET C53 98 4.053 0.247 1.828 - 3TET O6 99 4.165 0.231 1.748 - 3TET C54 100 4.261 0.333 1.730 - 3TET C55 101 4.033 0.359 1.901 - 3TET C56 102 3.917 0.368 1.982 - 3TET C57 103 3.768 0.025 1.947 - 3TET C58 104 3.697 -0.028 1.844 - 3TET C59 105 3.605 -0.127 1.858 - 3TET C60 106 3.593 -0.189 1.983 - 3TET C61 107 3.653 -0.133 2.093 - 3TET C62 108 3.742 -0.026 2.073 - 3TET C63 109 3.641 -0.206 2.222 - 3TET N3 110 3.652 -0.117 2.339 - 3TET C64 111 3.745 -0.317 2.244 - 3TET C65 112 3.582 0.270 2.045 - 3TET C66 113 3.475 0.315 2.124 - 3TET H39 114 3.654 0.419 2.393 - 3TET H40 115 3.837 0.345 2.245 - 3TET H41 116 3.968 0.058 1.768 - 3TET H42 117 4.308 0.366 1.823 - 3TET H43 118 4.209 0.418 1.684 - 3TET H44 119 4.337 0.303 1.657 - 3TET H45 120 4.105 0.441 1.900 - 3TET H46 121 3.907 0.459 2.039 - 3TET H47 122 3.713 0.010 1.743 - 3TET H48 123 3.560 -0.162 1.767 - 3TET H49 124 3.529 -0.276 1.995 - 3TET H50 125 3.800 0.015 2.155 - 3TET H51 126 3.540 -0.248 2.223 - 3TET H52 127 3.745 -0.106 2.379 - 3TET H53 128 3.749 -0.377 2.153 - 3TET H54 129 3.726 -0.381 2.331 - 3TET H55 130 3.844 -0.271 2.253 - 3TET H56 131 3.570 0.223 1.948 - 3TET H57 132 3.375 0.321 2.080 - 4TET C67 133 3.549 -0.035 2.372 - 4TET O7 134 3.437 -0.061 2.328 - 4TET C68 135 3.572 0.069 2.475 - 4TET C69 136 3.463 0.138 2.537 - 4TET C70 137 3.489 0.243 2.630 - 4TET C71 138 3.615 0.283 2.659 - 4TET C72 139 3.637 0.392 2.754 - 4TET C73 140 3.742 0.390 2.851 - 4TET C74 141 3.761 0.505 2.928 - 4TET C75 142 3.682 0.620 2.915 - 4TET O8 143 3.706 0.740 2.985 - 4TET C76 144 3.588 0.804 3.042 - 4TET C77 145 3.575 0.613 2.824 - 4TET C78 146 3.549 0.505 2.746 - 4TET C79 147 3.840 0.281 2.876 - 4TET C80 148 3.789 0.150 2.898 - 4TET C81 149 3.884 0.050 2.923 - 4TET C82 150 4.021 0.074 2.924 - 4TET C83 151 4.071 0.204 2.905 - 4TET C84 152 3.979 0.308 2.882 - 4TET C85 153 4.212 0.238 2.915 - 4TET N4 154 4.248 0.362 2.989 - 4TET C86 155 4.261 0.270 2.773 - 4TET C87 156 3.724 0.220 2.598 - 4TET C88 157 3.703 0.117 2.504 - 4TET H58 158 3.360 0.118 2.509 - 4TET H59 159 3.401 0.290 2.673 - 4TET H60 160 3.845 0.512 2.997 - 4TET H61 161 3.506 0.732 3.044 - 4TET H62 162 3.562 0.888 2.976 - 4TET H63 163 3.611 0.830 3.146 - 4TET H64 164 3.514 0.702 2.814 - 4TET H65 165 3.485 0.517 2.660 - 4TET H66 166 3.682 0.133 2.908 - 4TET H67 167 3.851 -0.053 2.939 - 4TET H68 168 4.092 -0.006 2.935 - 4TET H69 169 4.012 0.411 2.872 - 4TET H70 170 4.256 0.147 2.954 - 4TET H71 171 4.215 0.450 2.950 - 4TET H72 172 4.213 0.361 2.736 - 4TET H73 173 4.250 0.187 2.702 - 4TET H74 174 4.370 0.284 2.777 - 4TET H75 175 3.826 0.252 2.614 - 4TET H76 176 3.789 0.071 2.455 - 5CAP C89 177 4.394 0.589 2.690 - 5CAP O9 178 4.319 0.712 2.698 - 5CAP H77 179 4.426 0.551 2.787 - 5CAP H78 180 4.488 0.614 2.640 - 5CAP H79 181 4.341 0.512 2.634 - 6CAP C90 182 4.484 0.692 3.195 - 6CAP C91 183 4.477 0.539 3.196 - 6CAP C92 184 4.453 0.497 3.340 - 6CAP C93 185 4.619 0.498 3.151 - 6CAP O10 186 4.378 0.506 3.100 - 6CAP C94 187 4.337 0.379 3.083 - 6CAP O11 188 4.393 0.281 3.132 - 6CAP H80 189 4.568 0.727 3.256 - 6CAP H81 190 4.390 0.734 3.233 - 6CAP H82 191 4.488 0.726 3.092 - 6CAP H83 192 4.388 0.408 3.345 - 6CAP H84 193 4.404 0.576 3.398 - 6CAP H85 194 4.545 0.464 3.389 - 6CAP H86 195 4.622 0.391 3.169 - 6CAP H87 196 4.633 0.520 3.045 - 6CAP H88 197 4.700 0.541 3.213 - 4.33498 4.33498 4.33498 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 119800.0 - 197 - 1TET C1 1 3.741 1.698 2.321 - 1TET O1 2 3.745 1.812 2.365 - 1TET C2 3 3.801 1.584 2.399 - 1TET C3 4 3.788 1.451 2.350 - 1TET C4 5 3.846 1.344 2.411 - 1TET C5 6 3.919 1.365 2.532 - 1TET C6 7 3.984 1.263 2.610 - 1TET C7 8 3.918 1.146 2.655 - 1TET C8 9 3.986 1.055 2.737 - 1TET C9 10 4.117 1.077 2.778 - 1TET O2 11 4.168 0.986 2.868 - 1TET C10 12 4.280 1.012 2.950 - 1TET C11 13 4.185 1.179 2.728 - 1TET C12 14 4.116 1.282 2.651 - 1TET C13 15 3.780 1.104 2.612 - 1TET C14 16 3.663 1.185 2.640 - 1TET C15 17 3.542 1.150 2.590 - 1TET C16 18 3.530 1.029 2.520 - 1TET C17 19 3.636 0.939 2.503 - 1TET C18 20 3.759 0.979 2.550 - 1TET C19 21 3.622 0.817 2.417 - 1TET N1 22 3.520 0.833 2.310 - 1TET C20 23 3.574 0.693 2.498 - 1TET C21 24 3.925 1.498 2.586 - 1TET C22 25 3.871 1.612 2.524 - 1TET H1 26 3.732 1.429 2.259 - 1TET H2 27 3.838 1.243 2.371 - 1TET H3 28 3.929 0.973 2.777 - 1TET H4 29 4.273 1.116 2.980 - 1TET H5 30 4.376 0.997 2.899 - 1TET H6 31 4.281 0.948 3.039 - 1TET H7 32 4.291 1.192 2.747 - 1TET H8 33 4.182 1.358 2.611 - 1TET H9 34 3.669 1.274 2.701 - 1TET H10 35 3.453 1.212 2.599 - 1TET H11 36 3.432 1.001 2.483 - 1TET H12 37 3.842 0.912 2.531 - 1TET H13 38 3.724 0.795 2.383 - 1TET H14 39 3.426 0.858 2.339 - 1TET H15 40 3.626 0.686 2.594 - 1TET H16 41 3.593 0.601 2.442 - 1TET H17 42 3.467 0.696 2.518 - 1TET H18 43 3.963 1.509 2.686 - 1TET H19 44 3.878 1.710 2.570 - 2TET C23 45 3.541 0.812 2.176 - 2TET O3 46 3.651 0.784 2.134 - 2TET C24 47 3.427 0.810 2.081 - 2TET C25 48 3.295 0.836 2.119 - 2TET C26 49 3.190 0.835 2.028 - 2TET C27 50 3.212 0.817 1.888 - 2TET C28 51 3.109 0.817 1.779 - 2TET C29 52 2.976 0.765 1.795 - 2TET C30 53 2.885 0.764 1.680 - 2TET C31 54 2.918 0.828 1.562 - 2TET O4 55 2.824 0.819 1.461 - 2TET C32 56 2.852 0.890 1.335 - 2TET C33 57 3.047 0.879 1.551 - 2TET C34 58 3.140 0.874 1.652 - 2TET C35 59 2.925 0.689 1.916 - 2TET C36 60 2.816 0.742 1.985 - 2TET C37 61 2.765 0.681 2.099 - 2TET C38 62 2.821 0.564 2.148 - 2TET C39 63 2.923 0.502 2.066 - 2TET C40 64 2.979 0.567 1.955 - 2TET C41 65 2.978 0.371 2.101 - 2TET N2 66 3.122 0.377 2.116 - 2TET C42 67 2.923 0.273 1.995 - 2TET C43 68 3.344 0.791 1.849 - 2TET C44 69 3.451 0.793 1.940 - 2TET H20 70 3.273 0.854 2.224 - 2TET H21 71 3.089 0.859 2.060 - 2TET H22 72 2.790 0.712 1.674 - 2TET H23 73 2.928 0.837 1.276 - 2TET H24 74 2.877 0.994 1.360 - 2TET H25 75 2.759 0.894 1.279 - 2TET H26 76 3.084 0.916 1.456 - 2TET H27 77 3.238 0.919 1.637 - 2TET H28 78 2.773 0.840 1.964 - 2TET H29 79 2.680 0.726 2.151 - 2TET H30 80 2.774 0.528 2.239 - 2TET H31 81 3.043 0.507 1.891 - 2TET H32 82 2.933 0.350 2.199 - 2TET H33 83 3.180 0.442 2.061 - 2TET H34 84 2.971 0.273 1.897 - 2TET H35 85 2.815 0.290 1.995 - 2TET H36 86 2.942 0.170 2.029 - 2TET H37 87 3.359 0.767 1.744 - 2TET H38 88 3.551 0.773 1.903 - 3TET C45 89 3.192 0.305 2.204 - 3TET O5 90 3.135 0.229 2.281 - 3TET C46 91 3.342 0.326 2.212 - 3TET C47 92 3.421 0.249 2.299 - 3TET C48 93 3.561 0.266 2.303 - 3TET C49 94 3.629 0.360 2.226 - 3TET C50 95 3.770 0.370 2.226 - 3TET C51 96 3.864 0.254 2.232 - 3TET C52 97 4.000 0.283 2.247 - 3TET C53 98 4.051 0.410 2.237 - 3TET O6 99 4.188 0.428 2.250 - 3TET C54 100 4.243 0.565 2.243 - 3TET C55 101 3.959 0.514 2.229 - 3TET C56 102 3.822 0.497 2.223 - 3TET C57 103 3.818 0.117 2.217 - 3TET C58 104 3.738 0.077 2.106 - 3TET C59 105 3.700 -0.053 2.084 - 3TET C60 106 3.738 -0.150 2.178 - 3TET C61 107 3.817 -0.122 2.287 - 3TET C62 108 3.851 0.014 2.306 - 3TET C63 109 3.862 -0.224 2.388 - 3TET N3 110 3.877 -0.177 2.528 - 3TET C64 111 3.998 -0.281 2.343 - 3TET C65 112 3.547 0.439 2.145 - 3TET C66 113 3.407 0.425 2.134 - 3TET H39 114 3.380 0.167 2.356 - 3TET H40 115 3.621 0.200 2.363 - 3TET H41 116 4.061 0.194 2.249 - 3TET H42 117 4.352 0.557 2.238 - 3TET H43 118 4.210 0.627 2.327 - 3TET H44 119 4.211 0.617 2.153 - 3TET H45 120 4.007 0.611 2.230 - 3TET H46 121 3.752 0.578 2.237 - 3TET H47 122 3.710 0.156 2.038 - 3TET H48 123 3.647 -0.074 1.992 - 3TET H49 124 3.705 -0.254 2.166 - 3TET H50 125 3.897 0.042 2.401 - 3TET H51 126 3.796 -0.311 2.387 - 3TET H52 127 3.967 -0.138 2.552 - 3TET H53 128 4.022 -0.370 2.403 - 3TET H54 129 4.072 -0.200 2.353 - 3TET H55 130 3.996 -0.301 2.237 - 3TET H56 131 3.592 0.514 2.080 - 3TET H57 132 3.355 0.493 2.068 - 4TET C67 133 3.791 -0.210 2.635 - 4TET O7 134 3.707 -0.299 2.616 - 4TET C68 135 3.815 -0.157 2.772 - 4TET C69 136 3.775 -0.235 2.886 - 4TET C70 137 3.785 -0.179 3.015 - 4TET C71 138 3.824 -0.046 3.025 - 4TET C72 139 3.818 0.019 3.158 - 4TET C73 140 3.924 0.100 3.216 - 4TET C74 141 3.897 0.161 3.345 - 4TET C75 142 3.782 0.137 3.419 - 4TET O8 143 3.775 0.199 3.543 - 4TET C76 144 3.683 0.137 3.629 - 4TET C77 145 3.680 0.066 3.353 - 4TET C78 146 3.691 0.009 3.224 - 4TET C79 147 4.050 0.130 3.147 - 4TET C80 148 4.103 0.261 3.138 - 4TET C81 149 4.225 0.287 3.075 - 4TET C82 150 4.289 0.185 3.005 - 4TET C83 151 4.241 0.056 3.009 - 4TET C84 152 4.123 0.034 3.079 - 4TET C85 153 4.299 -0.057 2.931 - 4TET N4 154 4.218 -0.102 2.818 - 4TET C86 155 4.340 -0.173 3.016 - 4TET C87 156 3.864 0.028 2.912 - 4TET C88 157 3.865 -0.029 2.786 - 4TET H58 158 3.747 -0.337 2.866 - 4TET H59 159 3.757 -0.236 3.103 - 4TET H60 160 3.960 0.241 3.385 - 4TET H61 161 3.675 0.029 3.611 - 4TET H62 162 3.581 0.172 3.613 - 4TET H63 163 3.706 0.161 3.732 - 4TET H64 164 3.585 0.055 3.405 - 4TET H65 165 3.609 -0.045 3.178 - 4TET H66 166 4.049 0.346 3.179 - 4TET H67 167 4.262 0.388 3.064 - 4TET H68 168 4.381 0.208 2.953 - 4TET H69 169 4.085 -0.068 3.086 - 4TET H70 170 4.385 -0.013 2.882 - 4TET H71 171 4.139 -0.158 2.846 - 4TET H72 172 4.431 -0.150 3.073 - 4TET H73 173 4.366 -0.255 2.948 - 4TET H74 174 4.261 -0.202 3.086 - 4TET H75 175 3.883 0.134 2.923 - 4TET H76 176 3.896 0.026 2.697 - 5CAP C89 177 3.649 1.764 2.110 - 5CAP O9 178 3.681 1.662 2.207 - 5CAP H77 179 3.735 1.777 2.043 - 5CAP H78 180 3.614 1.858 2.155 - 5CAP H79 181 3.564 1.736 2.046 - 6CAP C90 182 4.421 0.245 2.572 - 6CAP C91 183 4.291 0.158 2.575 - 6CAP C92 184 4.259 0.107 2.434 - 6CAP C93 185 4.169 0.234 2.620 - 6CAP O10 186 4.317 0.048 2.668 - 6CAP C94 187 4.219 -0.046 2.692 - 6CAP O11 188 4.130 -0.086 2.612 - 6CAP H80 189 4.402 0.335 2.511 - 6CAP H81 190 4.505 0.190 2.532 - 6CAP H82 191 4.441 0.269 2.677 - 6CAP H83 192 4.157 0.070 2.423 - 6CAP H84 193 4.328 0.024 2.412 - 6CAP H85 194 4.271 0.185 2.358 - 6CAP H86 195 4.180 0.267 2.724 - 6CAP H87 196 4.160 0.322 2.556 - 6CAP H88 197 4.076 0.176 2.608 - 4.33030 4.33030 4.33030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120600.0 - 197 - 1TET C1 1 3.614 1.060 2.115 - 1TET O1 2 3.496 1.072 2.091 - 1TET C2 3 3.665 1.120 2.240 - 1TET C3 4 3.576 1.164 2.340 - 1TET C4 5 3.630 1.220 2.457 - 1TET C5 6 3.764 1.233 2.475 - 1TET C6 7 3.825 1.286 2.597 - 1TET C7 8 3.932 1.218 2.665 - 1TET C8 9 3.981 1.268 2.783 - 1TET C9 10 3.939 1.392 2.836 - 1TET O2 11 4.003 1.429 2.955 - 1TET C10 12 3.950 1.547 3.030 - 1TET C11 13 3.837 1.460 2.766 - 1TET C12 14 3.777 1.406 2.653 - 1TET C13 15 3.988 1.089 2.626 - 1TET C14 16 4.127 1.074 2.629 - 1TET C15 17 4.183 0.947 2.610 - 1TET C16 18 4.097 0.838 2.568 - 1TET C17 19 3.959 0.853 2.577 - 1TET C18 20 3.904 0.982 2.602 - 1TET C19 21 3.875 0.731 2.553 - 1TET N1 22 3.756 0.766 2.479 - 1TET C20 23 3.855 0.654 2.682 - 1TET C21 24 3.849 1.195 2.370 - 1TET C22 25 3.804 1.137 2.253 - 1TET H1 26 3.469 1.148 2.330 - 1TET H2 27 3.567 1.255 2.539 - 1TET H3 28 4.062 1.221 2.840 - 1TET H4 29 3.855 1.525 3.079 - 1TET H5 30 3.952 1.635 2.965 - 1TET H6 31 4.017 1.568 3.114 - 1TET H7 32 3.806 1.557 2.805 - 1TET H8 33 3.703 1.465 2.599 - 1TET H9 34 4.194 1.158 2.639 - 1TET H10 35 4.290 0.941 2.627 - 1TET H11 36 4.141 0.742 2.543 - 1TET H12 37 3.799 1.000 2.618 - 1TET H13 38 3.931 0.656 2.498 - 1TET H14 39 3.668 0.736 2.522 - 1TET H15 40 3.824 0.736 2.748 - 1TET H16 41 3.947 0.605 2.716 - 1TET H17 42 3.777 0.579 2.668 - 1TET H18 43 3.957 1.204 2.386 - 1TET H19 44 3.875 1.105 2.178 - 2TET C23 45 3.748 0.772 2.339 - 2TET O3 46 3.856 0.777 2.281 - 2TET C24 47 3.624 0.744 2.272 - 2TET C25 48 3.505 0.791 2.331 - 2TET C26 49 3.385 0.769 2.262 - 2TET C27 50 3.382 0.706 2.136 - 2TET C28 51 3.256 0.688 2.062 - 2TET C29 52 3.135 0.661 2.131 - 2TET C30 53 3.020 0.658 2.054 - 2TET C31 54 3.019 0.676 1.917 - 2TET O4 55 2.899 0.661 1.850 - 2TET C32 56 2.867 0.777 1.769 - 2TET C33 57 3.139 0.694 1.845 - 2TET C34 58 3.256 0.712 1.921 - 2TET C35 59 3.124 0.614 2.268 - 2TET C36 60 3.050 0.691 2.363 - 2TET C37 61 3.051 0.650 2.498 - 2TET C38 62 3.129 0.545 2.540 - 2TET C39 63 3.207 0.480 2.452 - 2TET C40 64 3.207 0.516 2.318 - 2TET C41 65 3.305 0.369 2.501 - 2TET N2 66 3.420 0.347 2.413 - 2TET C42 67 3.238 0.233 2.511 - 2TET C43 68 3.501 0.664 2.082 - 2TET C44 69 3.627 0.690 2.140 - 2TET H20 70 3.510 0.847 2.424 - 2TET H21 71 3.289 0.810 2.294 - 2TET H22 72 2.929 0.633 2.110 - 2TET H23 73 2.760 0.774 1.747 - 2TET H24 74 2.928 0.769 1.679 - 2TET H25 75 2.891 0.870 1.821 - 2TET H26 76 3.151 0.705 1.737 - 2TET H27 77 3.352 0.734 1.874 - 2TET H28 78 2.982 0.768 2.328 - 2TET H29 79 2.990 0.707 2.567 - 2TET H30 80 3.133 0.512 2.644 - 2TET H31 81 3.281 0.471 2.251 - 2TET H32 82 3.334 0.388 2.605 - 2TET H33 83 3.415 0.280 2.336 - 2TET H34 84 3.170 0.219 2.595 - 2TET H35 85 3.319 0.159 2.514 - 2TET H36 86 3.181 0.214 2.419 - 2TET H37 87 3.506 0.622 1.981 - 2TET H38 88 3.720 0.663 2.092 - 3TET C45 89 3.539 0.409 2.425 - 3TET O5 90 3.563 0.494 2.515 - 3TET C46 91 3.648 0.385 2.328 - 3TET C47 92 3.780 0.425 2.351 - 3TET C48 93 3.885 0.413 2.259 - 3TET C49 94 3.862 0.346 2.136 - 3TET C50 95 3.966 0.340 2.034 - 3TET C51 96 3.999 0.220 1.965 - 3TET C52 97 4.099 0.223 1.865 - 3TET C53 98 4.173 0.342 1.840 - 3TET O6 99 4.271 0.347 1.746 - 3TET C54 100 4.319 0.236 1.674 - 3TET C55 101 4.145 0.457 1.912 - 3TET C56 102 4.040 0.457 2.004 - 3TET C57 103 3.937 0.088 2.004 - 3TET C58 104 3.894 0.002 1.902 - 3TET C59 105 3.831 -0.117 1.940 - 3TET C60 106 3.824 -0.162 2.067 - 3TET C61 107 3.879 -0.087 2.170 - 3TET C62 108 3.931 0.046 2.136 - 3TET C63 109 3.884 -0.152 2.308 - 3TET N3 110 3.821 -0.066 2.413 - 3TET C64 111 4.031 -0.167 2.343 - 3TET C65 112 3.730 0.309 2.109 - 3TET C66 113 3.625 0.322 2.203 - 3TET H39 114 3.813 0.477 2.440 - 3TET H40 115 3.980 0.460 2.283 - 3TET H41 116 4.129 0.133 1.811 - 3TET H42 117 4.416 0.259 1.629 - 3TET H43 118 4.257 0.212 1.588 - 3TET H44 119 4.326 0.149 1.741 - 3TET H45 120 4.202 0.546 1.887 - 3TET H46 121 4.010 0.551 2.050 - 3TET H47 122 3.887 0.034 1.798 - 3TET H48 123 3.776 -0.172 1.865 - 3TET H49 124 3.781 -0.262 2.074 - 3TET H50 125 3.969 0.109 2.217 - 3TET H51 126 3.838 -0.250 2.321 - 3TET H52 127 3.879 0.003 2.462 - 3TET H53 128 4.083 -0.228 2.270 - 3TET H54 129 4.043 -0.213 2.442 - 3TET H55 130 4.081 -0.069 2.346 - 3TET H56 131 3.714 0.269 2.009 - 3TET H57 132 3.525 0.294 2.170 - 4TET C67 133 3.688 -0.072 2.454 - 4TET O7 134 3.615 -0.148 2.391 - 4TET C68 135 3.636 0.010 2.559 - 4TET C69 136 3.530 -0.037 2.638 - 4TET C70 137 3.477 0.038 2.739 - 4TET C71 138 3.530 0.164 2.775 - 4TET C72 139 3.474 0.240 2.883 - 4TET C73 140 3.553 0.303 2.981 - 4TET C74 141 3.482 0.372 3.076 - 4TET C75 142 3.344 0.388 3.074 - 4TET O8 143 3.278 0.458 3.174 - 4TET C76 144 3.170 0.546 3.136 - 4TET C77 145 3.266 0.328 2.975 - 4TET C78 146 3.329 0.255 2.880 - 4TET C79 147 3.702 0.300 2.986 - 4TET C80 148 3.770 0.420 2.998 - 4TET C81 149 3.911 0.410 3.009 - 4TET C82 150 3.975 0.284 2.996 - 4TET C83 151 3.904 0.169 2.984 - 4TET C84 152 3.767 0.177 2.978 - 4TET C85 153 3.978 0.038 2.959 - 4TET N4 154 3.957 0.009 2.816 - 4TET C86 155 3.919 -0.079 3.046 - 4TET C87 156 3.634 0.216 2.691 - 4TET C88 157 3.687 0.138 2.582 - 4TET H58 158 3.481 -0.126 2.601 - 4TET H59 159 3.392 -0.005 2.792 - 4TET H60 160 3.538 0.414 3.159 - 4TET H61 161 3.071 0.499 3.134 - 4TET H62 162 3.184 0.597 3.040 - 4TET H63 163 3.164 0.624 3.213 - 4TET H64 164 3.159 0.345 2.975 - 4TET H65 165 3.269 0.212 2.799 - 4TET H66 166 3.721 0.517 3.000 - 4TET H67 167 3.974 0.498 3.027 - 4TET H68 168 4.083 0.275 2.992 - 4TET H69 169 3.704 0.090 2.966 - 4TET H70 170 4.085 0.056 2.976 - 4TET H71 171 3.868 -0.034 2.789 - 4TET H72 172 3.821 -0.111 3.010 - 4TET H73 173 3.903 -0.046 3.148 - 4TET H74 174 3.998 -0.154 3.047 - 4TET H75 175 3.666 0.317 2.712 - 4TET H76 176 3.775 0.167 2.526 - 5CAP C89 177 3.654 0.957 1.901 - 5CAP O9 178 3.701 1.005 2.029 - 5CAP H77 179 3.601 1.032 1.842 - 5CAP H78 180 3.589 0.873 1.927 - 5CAP H79 181 3.736 0.916 1.842 - 6CAP C90 182 4.300 0.318 2.715 - 6CAP C91 183 4.183 0.246 2.650 - 6CAP C92 184 4.235 0.185 2.522 - 6CAP C93 185 4.081 0.354 2.619 - 6CAP O10 186 4.136 0.147 2.745 - 6CAP C94 187 4.032 0.067 2.711 - 6CAP O11 188 3.997 0.035 2.598 - 6CAP H80 189 4.386 0.252 2.733 - 6CAP H81 190 4.261 0.352 2.812 - 6CAP H82 191 4.323 0.402 2.650 - 6CAP H83 192 4.277 0.084 2.532 - 6CAP H84 193 4.299 0.248 2.460 - 6CAP H85 194 4.148 0.172 2.457 - 6CAP H86 195 4.126 0.428 2.551 - 6CAP H87 196 3.988 0.316 2.576 - 6CAP H88 197 4.053 0.407 2.710 - 4.32073 4.32073 4.32073 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120800.0 - 197 - 1TET C1 1 3.497 1.175 2.143 - 1TET O1 2 3.576 1.219 2.057 - 1TET C2 3 3.541 1.176 2.284 - 1TET C3 4 3.447 1.141 2.388 - 1TET C4 5 3.478 1.149 2.526 - 1TET C5 6 3.608 1.194 2.565 - 1TET C6 7 3.640 1.218 2.706 - 1TET C7 8 3.765 1.190 2.770 - 1TET C8 9 3.783 1.231 2.901 - 1TET C9 10 3.683 1.295 2.974 - 1TET O2 11 3.709 1.339 3.098 - 1TET C10 12 3.628 1.297 3.205 - 1TET C11 13 3.554 1.309 2.915 - 1TET C12 14 3.539 1.276 2.786 - 1TET C13 15 3.876 1.122 2.702 - 1TET C14 16 4.002 1.178 2.708 - 1TET C15 17 4.107 1.115 2.640 - 1TET C16 18 4.089 0.995 2.563 - 1TET C17 19 3.960 0.935 2.570 - 1TET C18 20 3.853 0.999 2.637 - 1TET C19 21 3.936 0.805 2.488 - 1TET N1 22 3.816 0.823 2.401 - 1TET C20 23 3.913 0.691 2.585 - 1TET C21 24 3.698 1.221 2.456 - 1TET C22 25 3.668 1.217 2.325 - 1TET H1 26 3.344 1.113 2.366 - 1TET H2 27 3.403 1.138 2.602 - 1TET H3 28 3.875 1.215 2.957 - 1TET H4 29 3.672 1.325 3.301 - 1TET H5 30 3.611 1.189 3.205 - 1TET H6 31 3.533 1.351 3.196 - 1TET H7 32 3.478 1.367 2.968 - 1TET H8 33 3.440 1.301 2.748 - 1TET H9 34 4.021 1.270 2.761 - 1TET H10 35 4.209 1.151 2.634 - 1TET H11 36 4.169 0.956 2.501 - 1TET H12 37 3.750 0.966 2.634 - 1TET H13 38 4.023 0.793 2.424 - 1TET H14 39 3.737 0.861 2.451 - 1TET H15 40 3.822 0.713 2.640 - 1TET H16 41 3.990 0.690 2.663 - 1TET H17 42 3.912 0.594 2.535 - 1TET H18 43 3.793 1.260 2.490 - 1TET H19 44 3.736 1.261 2.253 - 2TET C23 45 3.790 0.750 2.284 - 2TET O3 46 3.891 0.697 2.245 - 2TET C24 47 3.658 0.751 2.224 - 2TET C25 48 3.642 0.683 2.106 - 2TET C26 49 3.523 0.683 2.032 - 2TET C27 50 3.412 0.753 2.084 - 2TET C28 51 3.281 0.755 2.009 - 2TET C29 52 3.150 0.739 2.060 - 2TET C30 53 3.037 0.763 1.981 - 2TET C31 54 3.048 0.808 1.850 - 2TET O4 55 2.943 0.834 1.765 - 2TET C32 56 2.834 0.738 1.765 - 2TET C33 57 3.175 0.826 1.796 - 2TET C34 58 3.291 0.805 1.876 - 2TET C35 59 3.123 0.680 2.195 - 2TET C36 60 3.033 0.736 2.279 - 2TET C37 61 3.011 0.677 2.405 - 2TET C38 62 3.075 0.560 2.439 - 2TET C39 63 3.171 0.505 2.360 - 2TET C40 64 3.201 0.572 2.240 - 2TET C41 65 3.241 0.375 2.398 - 2TET N2 66 3.367 0.353 2.326 - 2TET C42 67 3.141 0.262 2.369 - 2TET C43 68 3.422 0.820 2.207 - 2TET C44 69 3.549 0.818 2.276 - 2TET H20 70 3.722 0.630 2.054 - 2TET H21 71 3.517 0.634 1.935 - 2TET H22 72 2.937 0.746 2.021 - 2TET H23 73 2.771 0.751 1.676 - 2TET H24 74 2.773 0.760 1.852 - 2TET H25 75 2.875 0.636 1.767 - 2TET H26 76 3.184 0.863 1.696 - 2TET H27 77 3.386 0.830 1.830 - 2TET H28 78 2.978 0.821 2.241 - 2TET H29 79 2.944 0.719 2.481 - 2TET H30 80 3.053 0.512 2.534 - 2TET H31 81 3.275 0.536 2.171 - 2TET H32 82 3.264 0.375 2.504 - 2TET H33 83 3.368 0.273 2.263 - 2TET H34 84 3.090 0.279 2.273 - 2TET H35 85 3.063 0.263 2.446 - 2TET H36 86 3.188 0.164 2.357 - 2TET H37 87 3.335 0.873 2.244 - 2TET H38 88 3.547 0.870 2.371 - 3TET C45 89 3.488 0.405 2.370 - 3TET O5 90 3.495 0.478 2.470 - 3TET C46 91 3.611 0.374 2.292 - 3TET C47 92 3.738 0.411 2.337 - 3TET C48 93 3.855 0.384 2.266 - 3TET C49 94 3.840 0.323 2.139 - 3TET C50 95 3.959 0.293 2.058 - 3TET C51 96 3.978 0.173 1.977 - 3TET C52 97 4.085 0.161 1.890 - 3TET C53 98 4.169 0.278 1.868 - 3TET O6 99 4.273 0.270 1.783 - 3TET C54 100 4.338 0.140 1.769 - 3TET C55 101 4.152 0.388 1.944 - 3TET C56 102 4.049 0.400 2.035 - 3TET C57 103 3.898 0.051 1.999 - 3TET C58 104 3.824 -0.006 1.897 - 3TET C59 105 3.746 -0.118 1.919 - 3TET C60 106 3.737 -0.180 2.041 - 3TET C61 107 3.803 -0.121 2.152 - 3TET C62 108 3.883 -0.007 2.127 - 3TET C63 109 3.791 -0.171 2.297 - 3TET N3 110 3.794 -0.059 2.395 - 3TET C64 111 3.912 -0.255 2.342 - 3TET C65 112 3.721 0.279 2.097 - 3TET C66 113 3.603 0.304 2.170 - 3TET H39 114 3.745 0.455 2.436 - 3TET H40 115 3.955 0.411 2.301 - 3TET H41 116 4.106 0.068 1.837 - 3TET H42 117 4.327 0.072 1.854 - 3TET H43 118 4.444 0.161 1.751 - 3TET H44 119 4.290 0.094 1.682 - 3TET H45 120 4.217 0.470 1.917 - 3TET H46 121 4.043 0.492 2.091 - 3TET H47 122 3.826 0.036 1.796 - 3TET H48 123 3.695 -0.160 1.833 - 3TET H49 124 3.681 -0.270 2.065 - 3TET H50 125 3.943 0.036 2.207 - 3TET H51 126 3.699 -0.229 2.308 - 3TET H52 127 3.872 -0.055 2.460 - 3TET H53 128 3.906 -0.301 2.440 - 3TET H54 129 4.002 -0.193 2.341 - 3TET H55 130 3.929 -0.333 2.267 - 3TET H56 131 3.719 0.232 1.998 - 3TET H57 132 3.511 0.271 2.123 - 4TET C67 133 3.696 0.033 2.415 - 4TET O7 134 3.594 0.026 2.349 - 4TET C68 135 3.705 0.131 2.523 - 4TET C69 136 3.596 0.181 2.587 - 4TET C70 137 3.605 0.275 2.691 - 4TET C71 138 3.730 0.325 2.737 - 4TET C72 139 3.733 0.433 2.835 - 4TET C73 140 3.804 0.428 2.953 - 4TET C74 141 3.816 0.549 3.030 - 4TET C75 142 3.756 0.665 2.994 - 4TET O8 143 3.765 0.773 3.078 - 4TET C76 144 3.758 0.903 3.026 - 4TET C77 145 3.673 0.666 2.883 - 4TET C78 146 3.662 0.549 2.800 - 4TET C79 147 3.898 0.311 2.986 - 4TET C80 148 4.034 0.339 3.028 - 4TET C81 149 4.126 0.236 3.047 - 4TET C82 150 4.090 0.102 3.035 - 4TET C83 151 3.956 0.074 2.999 - 4TET C84 152 3.862 0.178 2.975 - 4TET C85 153 3.925 -0.073 2.982 - 4TET N4 154 3.901 -0.108 2.839 - 4TET C86 155 3.792 -0.101 3.050 - 4TET C87 156 3.846 0.269 2.677 - 4TET C88 157 3.833 0.179 2.569 - 4TET H58 158 3.498 0.157 2.548 - 4TET H59 159 3.514 0.320 2.730 - 4TET H60 160 3.880 0.546 3.118 - 4TET H61 161 3.818 0.971 3.086 - 4TET H62 162 3.657 0.939 3.006 - 4TET H63 163 3.807 0.898 2.928 - 4TET H64 164 3.613 0.754 2.861 - 4TET H65 165 3.613 0.557 2.704 - 4TET H66 166 4.063 0.442 3.039 - 4TET H67 167 4.229 0.253 3.076 - 4TET H68 168 4.164 0.024 3.044 - 4TET H69 169 3.758 0.163 2.944 - 4TET H70 170 4.003 -0.134 3.029 - 4TET H71 171 3.812 -0.084 2.798 - 4TET H72 172 3.790 -0.080 3.156 - 4TET H73 173 3.766 -0.207 3.034 - 4TET H74 174 3.716 -0.044 2.997 - 4TET H75 175 3.944 0.302 2.712 - 4TET H76 176 3.929 0.154 2.524 - 5CAP C89 177 3.339 1.129 1.975 - 5CAP O9 178 3.369 1.131 2.115 - 5CAP H77 179 3.236 1.094 1.963 - 5CAP H78 180 3.407 1.064 1.919 - 5CAP H79 181 3.347 1.232 1.934 - 6CAP C90 182 4.199 0.113 2.674 - 6CAP C91 183 4.235 -0.030 2.722 - 6CAP C92 184 4.338 -0.029 2.833 - 6CAP C93 185 4.278 -0.118 2.602 - 6CAP O10 186 4.128 -0.092 2.799 - 6CAP C94 187 4.003 -0.094 2.752 - 6CAP O11 188 3.970 -0.080 2.635 - 6CAP H80 189 4.290 0.168 2.647 - 6CAP H81 190 4.150 0.178 2.745 - 6CAP H82 191 4.135 0.093 2.587 - 6CAP H83 192 4.436 -0.032 2.783 - 6CAP H84 193 4.324 -0.115 2.898 - 6CAP H85 194 4.332 0.059 2.899 - 6CAP H86 195 4.363 -0.075 2.549 - 6CAP H87 196 4.307 -0.218 2.632 - 6CAP H88 197 4.197 -0.133 2.530 - 4.32732 4.32732 4.32732 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 121000.0 - 197 - 1TET C1 1 4.285 0.855 2.521 - 1TET O1 2 4.286 0.743 2.570 - 1TET C2 3 4.185 0.950 2.573 - 1TET C3 4 4.120 0.933 2.698 - 1TET C4 5 4.021 1.017 2.743 - 1TET C5 6 3.976 1.133 2.675 - 1TET C6 7 3.860 1.215 2.712 - 1TET C7 8 3.734 1.157 2.721 - 1TET C8 9 3.629 1.237 2.771 - 1TET C9 10 3.648 1.372 2.795 - 1TET O2 11 3.533 1.444 2.829 - 1TET C10 12 3.539 1.582 2.871 - 1TET C11 13 3.776 1.429 2.789 - 1TET C12 14 3.880 1.353 2.742 - 1TET C13 15 3.697 1.009 2.690 - 1TET C14 16 3.636 0.930 2.780 - 1TET C15 17 3.614 0.794 2.758 - 1TET C16 18 3.663 0.731 2.649 - 1TET C17 19 3.729 0.807 2.548 - 1TET C18 20 3.743 0.944 2.575 - 1TET C19 21 3.793 0.741 2.427 - 1TET N1 22 3.679 0.706 2.342 - 1TET C20 23 3.884 0.618 2.465 - 1TET C21 24 4.042 1.155 2.558 - 1TET C22 25 4.146 1.068 2.508 - 1TET H1 26 4.139 0.846 2.760 - 1TET H2 27 3.978 0.998 2.841 - 1TET H3 28 3.529 1.206 2.795 - 1TET H4 29 3.443 1.610 2.917 - 1TET H5 30 3.557 1.644 2.782 - 1TET H6 31 3.617 1.593 2.946 - 1TET H7 32 3.789 1.535 2.807 - 1TET H8 33 3.978 1.395 2.720 - 1TET H9 34 3.593 0.965 2.874 - 1TET H10 35 3.559 0.739 2.834 - 1TET H11 36 3.659 0.625 2.631 - 1TET H12 37 3.797 0.999 2.496 - 1TET H13 38 3.847 0.820 2.374 - 1TET H14 39 3.597 0.665 2.386 - 1TET H15 40 3.831 0.537 2.517 - 1TET H16 41 3.958 0.653 2.539 - 1TET H17 42 3.938 0.583 2.376 - 1TET H18 43 4.020 1.246 2.504 - 1TET H19 44 4.194 1.105 2.417 - 2TET C23 45 3.678 0.709 2.202 - 2TET O3 46 3.779 0.734 2.135 - 2TET C24 47 3.546 0.707 2.132 - 2TET C25 48 3.539 0.659 2.001 - 2TET C26 49 3.410 0.639 1.939 - 2TET C27 50 3.295 0.682 2.001 - 2TET C28 51 3.163 0.665 1.927 - 2TET C29 52 3.038 0.610 1.976 - 2TET C30 53 2.926 0.603 1.891 - 2TET C31 54 2.937 0.637 1.757 - 2TET O4 55 2.824 0.616 1.690 - 2TET C32 56 2.830 0.652 1.547 - 2TET C33 57 3.050 0.694 1.703 - 2TET C34 58 3.166 0.711 1.792 - 2TET C35 59 3.017 0.563 2.113 - 2TET C36 60 2.912 0.616 2.198 - 2TET C37 61 2.896 0.578 2.330 - 2TET C38 62 2.998 0.510 2.388 - 2TET C39 63 3.098 0.453 2.311 - 2TET C40 64 3.106 0.478 2.174 - 2TET C41 65 3.197 0.363 2.378 - 2TET N2 66 3.314 0.342 2.298 - 2TET C42 67 3.132 0.225 2.396 - 2TET C43 68 3.302 0.732 2.127 - 2TET C44 69 3.426 0.749 2.195 - 2TET H20 70 3.623 0.631 1.938 - 2TET H21 71 3.398 0.604 1.838 - 2TET H22 72 2.836 0.558 1.929 - 2TET H23 73 2.901 0.579 1.506 - 2TET H24 74 2.857 0.754 1.524 - 2TET H25 75 2.733 0.637 1.497 - 2TET H26 76 3.049 0.742 1.606 - 2TET H27 77 3.259 0.752 1.755 - 2TET H28 78 2.835 0.680 2.156 - 2TET H29 79 2.809 0.609 2.387 - 2TET H30 80 2.999 0.500 2.497 - 2TET H31 81 3.188 0.442 2.113 - 2TET H32 82 3.215 0.403 2.478 - 2TET H33 83 3.304 0.267 2.228 - 2TET H34 84 3.045 0.230 2.460 - 2TET H35 85 3.202 0.149 2.433 - 2TET H36 86 3.105 0.188 2.297 - 2TET H37 87 3.211 0.766 2.176 - 2TET H38 88 3.424 0.791 2.294 - 3TET C45 89 3.440 0.398 2.316 - 3TET O5 90 3.455 0.467 2.416 - 3TET C46 91 3.559 0.365 2.228 - 3TET C47 92 3.692 0.399 2.268 - 3TET C48 93 3.795 0.380 2.185 - 3TET C49 94 3.775 0.325 2.052 - 3TET C50 95 3.884 0.316 1.958 - 3TET C51 96 3.906 0.198 1.889 - 3TET C52 97 4.016 0.184 1.803 - 3TET C53 98 4.108 0.287 1.786 - 3TET O6 99 4.223 0.289 1.712 - 3TET C54 100 4.235 0.191 1.604 - 3TET C55 101 4.083 0.406 1.858 - 3TET C56 102 3.975 0.421 1.943 - 3TET C57 103 3.822 0.072 1.903 - 3TET C58 104 3.763 0.017 1.789 - 3TET C59 105 3.711 -0.109 1.794 - 3TET C60 106 3.706 -0.183 1.915 - 3TET C61 107 3.758 -0.125 2.034 - 3TET C62 108 3.815 0.005 2.022 - 3TET C63 109 3.757 -0.195 2.168 - 3TET N3 110 3.738 -0.098 2.272 - 3TET C64 111 3.888 -0.272 2.202 - 3TET C65 112 3.644 0.285 2.011 - 3TET C66 113 3.538 0.301 2.104 - 3TET H39 114 3.708 0.447 2.364 - 3TET H40 115 3.895 0.409 2.215 - 3TET H41 116 4.022 0.092 1.745 - 3TET H42 117 4.154 0.213 1.534 - 3TET H43 118 4.216 0.090 1.642 - 3TET H44 119 4.332 0.203 1.556 - 3TET H45 120 4.151 0.491 1.848 - 3TET H46 121 3.959 0.517 1.991 - 3TET H47 122 3.773 0.055 1.687 - 3TET H48 123 3.675 -0.159 1.704 - 3TET H49 124 3.682 -0.289 1.915 - 3TET H50 125 3.864 0.042 2.113 - 3TET H51 126 3.673 -0.265 2.165 - 3TET H52 127 3.800 -0.017 2.265 - 3TET H53 128 3.893 -0.298 2.307 - 3TET H54 129 3.973 -0.202 2.191 - 3TET H55 130 3.908 -0.355 2.133 - 3TET H56 131 3.634 0.234 1.916 - 3TET H57 132 3.438 0.270 2.075 - 4TET C67 133 3.628 -0.093 2.357 - 4TET O7 134 3.545 -0.184 2.354 - 4TET C68 135 3.608 0.027 2.444 - 4TET C69 136 3.491 0.032 2.515 - 4TET C70 137 3.468 0.129 2.614 - 4TET C71 138 3.580 0.209 2.651 - 4TET C72 139 3.567 0.309 2.760 - 4TET C73 140 3.648 0.318 2.875 - 4TET C74 141 3.623 0.415 2.974 - 4TET C75 142 3.516 0.505 2.953 - 4TET O8 143 3.492 0.586 3.055 - 4TET C76 144 3.358 0.641 3.060 - 4TET C77 145 3.440 0.505 2.834 - 4TET C78 146 3.468 0.410 2.734 - 4TET C79 147 3.762 0.227 2.901 - 4TET C80 148 3.750 0.088 2.901 - 4TET C81 149 3.865 0.006 2.919 - 4TET C82 150 3.992 0.066 2.925 - 4TET C83 151 4.009 0.206 2.916 - 4TET C84 152 3.889 0.282 2.912 - 4TET C85 153 4.148 0.268 2.916 - 4TET N4 154 4.151 0.387 3.001 - 4TET C86 155 4.189 0.307 2.776 - 4TET C87 156 3.706 0.196 2.582 - 4TET C88 157 3.717 0.113 2.473 - 4TET H58 158 3.411 -0.042 2.502 - 4TET H59 159 3.370 0.137 2.661 - 4TET H60 160 3.677 0.415 3.068 - 4TET H61 161 3.344 0.722 2.987 - 4TET H62 162 3.341 0.686 3.158 - 4TET H63 163 3.284 0.564 3.044 - 4TET H64 164 3.362 0.578 2.814 - 4TET H65 165 3.413 0.412 2.641 - 4TET H66 166 3.652 0.044 2.883 - 4TET H67 167 3.853 -0.101 2.916 - 4TET H68 168 4.084 0.008 2.922 - 4TET H69 169 3.902 0.390 2.901 - 4TET H70 170 4.221 0.194 2.950 - 4TET H71 171 4.108 0.474 2.971 - 4TET H72 172 4.186 0.222 2.708 - 4TET H73 173 4.293 0.340 2.778 - 4TET H74 174 4.124 0.386 2.741 - 4TET H75 175 3.790 0.259 2.607 - 4TET H76 176 3.812 0.104 2.421 - 5CAP C89 177 4.475 0.808 2.390 - 5CAP O9 178 4.370 0.900 2.429 - 5CAP H77 179 4.498 0.828 2.285 - 5CAP H78 180 4.438 0.705 2.381 - 5CAP H79 181 4.561 0.813 2.456 - 6CAP C90 182 4.267 0.706 3.320 - 6CAP C91 183 4.301 0.558 3.286 - 6CAP C92 184 4.262 0.479 3.406 - 6CAP C93 185 4.452 0.551 3.269 - 6CAP O10 186 4.226 0.517 3.166 - 6CAP C94 187 4.226 0.396 3.113 - 6CAP O11 188 4.280 0.300 3.164 - 6CAP H80 189 4.293 0.779 3.242 - 6CAP H81 190 4.327 0.741 3.405 - 6CAP H82 191 4.162 0.715 3.345 - 6CAP H83 192 4.307 0.379 3.403 - 6CAP H84 193 4.154 0.470 3.410 - 6CAP H85 194 4.299 0.531 3.496 - 6CAP H86 195 4.487 0.447 3.267 - 6CAP H87 196 4.487 0.587 3.171 - 6CAP H88 197 4.496 0.615 3.346 - 4.30219 4.30219 4.30219 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 121200.0 - 197 - 1TET C1 1 3.526 1.133 2.094 - 1TET O1 2 3.618 1.159 2.015 - 1TET C2 3 3.540 1.175 2.239 - 1TET C3 4 3.446 1.154 2.342 - 1TET C4 5 3.481 1.189 2.473 - 1TET C5 6 3.599 1.253 2.502 - 1TET C6 7 3.626 1.303 2.642 - 1TET C7 8 3.738 1.272 2.714 - 1TET C8 9 3.765 1.329 2.840 - 1TET C9 10 3.674 1.414 2.897 - 1TET O2 11 3.719 1.479 3.016 - 1TET C10 12 3.675 1.617 3.034 - 1TET C11 13 3.552 1.436 2.832 - 1TET C12 14 3.529 1.390 2.703 - 1TET C13 15 3.839 1.175 2.668 - 1TET C14 16 3.973 1.215 2.663 - 1TET C15 17 4.065 1.123 2.621 - 1TET C16 18 4.037 1.003 2.578 - 1TET C17 19 3.911 0.957 2.590 - 1TET C18 20 3.806 1.043 2.632 - 1TET C19 21 3.887 0.818 2.545 - 1TET N1 22 3.770 0.808 2.457 - 1TET C20 23 3.864 0.730 2.675 - 1TET C21 24 3.691 1.278 2.403 - 1TET C22 25 3.662 1.236 2.274 - 1TET H1 26 3.347 1.111 2.331 - 1TET H2 27 3.413 1.177 2.557 - 1TET H3 28 3.860 1.319 2.892 - 1TET H4 29 3.747 1.670 3.095 - 1TET H5 30 3.579 1.619 3.085 - 1TET H6 31 3.666 1.671 2.938 - 1TET H7 32 3.477 1.500 2.879 - 1TET H8 33 3.436 1.411 2.652 - 1TET H9 34 4.001 1.316 2.689 - 1TET H10 35 4.164 1.166 2.607 - 1TET H11 36 4.118 0.939 2.545 - 1TET H12 37 3.707 0.998 2.639 - 1TET H13 38 3.978 0.787 2.490 - 1TET H14 39 3.679 0.794 2.499 - 1TET H15 40 3.940 0.755 2.749 - 1TET H16 41 3.865 0.622 2.657 - 1TET H17 42 3.767 0.751 2.723 - 1TET H18 43 3.783 1.329 2.429 - 1TET H19 44 3.735 1.254 2.197 - 2TET C23 45 3.781 0.779 2.322 - 2TET O3 46 3.890 0.767 2.269 - 2TET C24 47 3.654 0.762 2.244 - 2TET C25 48 3.655 0.691 2.129 - 2TET C26 49 3.542 0.670 2.052 - 2TET C27 50 3.421 0.725 2.100 - 2TET C28 51 3.292 0.697 2.024 - 2TET C29 52 3.164 0.659 2.082 - 2TET C30 53 3.052 0.638 2.001 - 2TET C31 54 3.063 0.653 1.858 - 2TET O4 55 2.942 0.633 1.789 - 2TET C32 56 2.936 0.655 1.646 - 2TET C33 57 3.185 0.680 1.804 - 2TET C34 58 3.294 0.709 1.880 - 2TET C35 59 3.142 0.624 2.226 - 2TET C36 60 3.031 0.676 2.297 - 2TET C37 61 3.012 0.644 2.426 - 2TET C38 62 3.098 0.562 2.494 - 2TET C39 63 3.210 0.502 2.425 - 2TET C40 64 3.234 0.537 2.292 - 2TET C41 65 3.303 0.408 2.503 - 2TET N2 66 3.428 0.375 2.436 - 2TET C42 67 3.224 0.278 2.529 - 2TET C43 68 3.418 0.798 2.217 - 2TET C44 69 3.534 0.817 2.290 - 2TET H20 70 3.748 0.651 2.090 - 2TET H21 71 3.531 0.609 1.962 - 2TET H22 72 2.956 0.605 2.038 - 2TET H23 73 2.998 0.580 1.597 - 2TET H24 74 2.975 0.755 1.623 - 2TET H25 75 2.833 0.650 1.607 - 2TET H26 76 3.187 0.685 1.696 - 2TET H27 77 3.382 0.738 1.823 - 2TET H28 78 2.960 0.745 2.253 - 2TET H29 79 2.929 0.683 2.486 - 2TET H30 80 3.087 0.543 2.600 - 2TET H31 81 3.312 0.484 2.239 - 2TET H32 82 3.321 0.460 2.598 - 2TET H33 83 3.434 0.286 2.385 - 2TET H34 84 3.202 0.224 2.436 - 2TET H35 85 3.127 0.291 2.577 - 2TET H36 86 3.277 0.211 2.596 - 2TET H37 87 3.328 0.850 2.247 - 2TET H38 88 3.525 0.870 2.384 - 3TET C45 89 3.543 0.451 2.442 - 3TET O5 90 3.548 0.555 2.508 - 3TET C46 91 3.652 0.430 2.345 - 3TET C47 92 3.784 0.471 2.370 - 3TET C48 93 3.894 0.437 2.281 - 3TET C49 94 3.863 0.365 2.165 - 3TET C50 95 3.975 0.336 2.070 - 3TET C51 96 3.989 0.212 2.001 - 3TET C52 97 4.092 0.197 1.905 - 3TET C53 98 4.182 0.299 1.873 - 3TET O6 99 4.283 0.266 1.787 - 3TET C54 100 4.360 0.369 1.725 - 3TET C55 101 4.163 0.418 1.943 - 3TET C56 102 4.061 0.443 2.033 - 3TET C57 103 3.907 0.093 2.018 - 3TET C58 104 3.847 0.033 1.906 - 3TET C59 105 3.766 -0.079 1.919 - 3TET C60 106 3.745 -0.128 2.043 - 3TET C61 107 3.802 -0.074 2.155 - 3TET C62 108 3.886 0.035 2.144 - 3TET C63 109 3.779 -0.140 2.289 - 3TET N3 110 3.775 -0.050 2.404 - 3TET C64 111 3.885 -0.242 2.331 - 3TET C65 112 3.736 0.319 2.141 - 3TET C66 113 3.629 0.353 2.229 - 3TET H39 114 3.808 0.532 2.457 - 3TET H40 115 3.992 0.480 2.301 - 3TET H41 116 4.106 0.106 1.847 - 3TET H42 117 4.391 0.339 1.625 - 3TET H43 118 4.449 0.388 1.785 - 3TET H44 119 4.295 0.456 1.731 - 3TET H45 120 4.226 0.502 1.916 - 3TET H46 121 4.039 0.545 2.064 - 3TET H47 122 3.864 0.075 1.808 - 3TET H48 123 3.717 -0.117 1.831 - 3TET H49 124 3.674 -0.209 2.050 - 3TET H50 125 3.931 0.077 2.232 - 3TET H51 126 3.685 -0.198 2.289 - 3TET H52 127 3.857 -0.044 2.464 - 3TET H53 128 3.854 -0.294 2.422 - 3TET H54 129 3.977 -0.187 2.355 - 3TET H55 130 3.912 -0.303 2.245 - 3TET H56 131 3.717 0.266 2.049 - 3TET H57 132 3.536 0.306 2.199 - 4TET C67 133 3.665 0.017 2.450 - 4TET O7 134 3.560 -0.000 2.395 - 4TET C68 135 3.673 0.116 2.557 - 4TET C69 136 3.565 0.141 2.642 - 4TET C70 137 3.566 0.243 2.734 - 4TET C71 138 3.687 0.311 2.759 - 4TET C72 139 3.689 0.421 2.861 - 4TET C73 140 3.790 0.439 2.955 - 4TET C74 141 3.787 0.548 3.046 - 4TET C75 142 3.679 0.628 3.051 - 4TET O8 143 3.685 0.741 3.135 - 4TET C76 144 3.572 0.832 3.148 - 4TET C77 145 3.580 0.609 2.960 - 4TET C78 146 3.585 0.510 2.858 - 4TET C79 147 3.902 0.344 2.964 - 4TET C80 148 4.037 0.388 2.973 - 4TET C81 149 4.142 0.302 2.984 - 4TET C82 150 4.121 0.162 2.993 - 4TET C83 151 3.989 0.113 2.980 - 4TET C84 152 3.879 0.203 2.968 - 4TET C85 153 3.977 -0.039 2.971 - 4TET N4 154 3.926 -0.065 2.840 - 4TET C86 155 3.876 -0.105 3.072 - 4TET C87 156 3.798 0.285 2.677 - 4TET C88 157 3.795 0.186 2.576 - 4TET H58 158 3.481 0.073 2.623 - 4TET H59 159 3.476 0.272 2.788 - 4TET H60 160 3.867 0.561 3.117 - 4TET H61 161 3.572 0.891 3.056 - 4TET H62 162 3.589 0.899 3.233 - 4TET H63 163 3.477 0.779 3.155 - 4TET H64 164 3.495 0.677 2.953 - 4TET H65 165 3.501 0.510 2.787 - 4TET H66 166 4.071 0.488 2.951 - 4TET H67 167 4.242 0.336 3.008 - 4TET H68 168 4.208 0.100 3.007 - 4TET H69 169 3.773 0.173 2.971 - 4TET H70 170 4.078 -0.078 2.988 - 4TET H71 171 3.842 -0.016 2.810 - 4TET H72 172 3.919 -0.100 3.172 - 4TET H73 173 3.849 -0.208 3.049 - 4TET H74 174 3.786 -0.043 3.073 - 4TET H75 175 3.888 0.343 2.693 - 4TET H76 176 3.886 0.167 2.521 - 5CAP C89 177 3.407 1.024 1.929 - 5CAP O9 178 3.408 1.076 2.063 - 5CAP H77 179 3.481 0.943 1.921 - 5CAP H78 180 3.437 1.095 1.853 - 5CAP H79 181 3.306 0.983 1.913 - 6CAP C90 182 4.243 -0.134 2.570 - 6CAP C91 183 4.208 -0.242 2.676 - 6CAP C92 184 4.339 -0.280 2.752 - 6CAP C93 185 4.153 -0.364 2.595 - 6CAP O10 186 4.115 -0.198 2.776 - 6CAP C94 187 4.005 -0.122 2.745 - 6CAP O11 188 3.960 -0.106 2.635 - 6CAP H80 189 4.324 -0.169 2.505 - 6CAP H81 190 4.277 -0.038 2.610 - 6CAP H82 191 4.160 -0.110 2.504 - 6CAP H83 192 4.410 -0.327 2.684 - 6CAP H84 193 4.319 -0.359 2.826 - 6CAP H85 194 4.385 -0.196 2.803 - 6CAP H86 195 4.077 -0.332 2.523 - 6CAP H87 196 4.231 -0.412 2.535 - 6CAP H88 197 4.117 -0.438 2.666 - 4.30769 4.30769 4.30769 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 121400.0 - 197 - 1TET C1 1 3.471 1.171 2.229 - 1TET O1 2 3.348 1.162 2.236 - 1TET C2 3 3.554 1.195 2.353 - 1TET C3 4 3.490 1.185 2.481 - 1TET C4 5 3.565 1.188 2.598 - 1TET C5 6 3.700 1.222 2.596 - 1TET C6 7 3.772 1.247 2.722 - 1TET C7 8 3.902 1.194 2.749 - 1TET C8 9 3.970 1.214 2.873 - 1TET C9 10 3.908 1.290 2.971 - 1TET O2 11 3.970 1.332 3.086 - 1TET C10 12 4.061 1.243 3.150 - 1TET C11 13 3.784 1.345 2.946 - 1TET C12 14 3.714 1.326 2.825 - 1TET C13 15 3.969 1.111 2.649 - 1TET C14 16 4.096 1.144 2.591 - 1TET C15 17 4.162 1.055 2.509 - 1TET C16 18 4.107 0.929 2.476 - 1TET C17 19 3.987 0.885 2.538 - 1TET C18 20 3.918 0.983 2.619 - 1TET C19 21 3.933 0.749 2.507 - 1TET N1 22 3.814 0.760 2.420 - 1TET C20 23 3.894 0.673 2.637 - 1TET C21 24 3.760 1.243 2.468 - 1TET C22 25 3.690 1.224 2.348 - 1TET H1 26 3.381 1.178 2.489 - 1TET H2 27 3.512 1.169 2.690 - 1TET H3 28 4.073 1.183 2.888 - 1TET H4 29 4.017 1.145 3.171 - 1TET H5 30 4.084 1.290 3.247 - 1TET H6 31 4.154 1.224 3.096 - 1TET H7 32 3.747 1.412 3.023 - 1TET H8 33 3.621 1.380 2.814 - 1TET H9 34 4.135 1.244 2.610 - 1TET H10 35 4.256 1.096 2.472 - 1TET H11 36 4.158 0.860 2.408 - 1TET H12 37 3.815 0.960 2.648 - 1TET H13 38 4.015 0.687 2.470 - 1TET H14 39 3.720 0.744 2.457 - 1TET H15 40 3.984 0.646 2.693 - 1TET H16 41 3.846 0.581 2.605 - 1TET H17 42 3.820 0.728 2.695 - 1TET H18 43 3.866 1.267 2.463 - 1TET H19 44 3.746 1.242 2.256 - 2TET C23 45 3.815 0.740 2.282 - 2TET O3 46 3.919 0.710 2.222 - 2TET C24 47 3.690 0.733 2.212 - 2TET C25 48 3.582 0.812 2.248 - 2TET C26 49 3.449 0.792 2.202 - 2TET C27 50 3.426 0.699 2.100 - 2TET C28 51 3.302 0.694 2.024 - 2TET C29 52 3.171 0.682 2.088 - 2TET C30 53 3.055 0.703 2.009 - 2TET C31 54 3.061 0.723 1.869 - 2TET O4 55 2.956 0.745 1.780 - 2TET C32 56 2.831 0.777 1.840 - 2TET C33 57 3.188 0.721 1.808 - 2TET C34 58 3.306 0.719 1.888 - 2TET C35 59 3.159 0.649 2.232 - 2TET C36 60 3.066 0.709 2.320 - 2TET C37 61 3.056 0.680 2.457 - 2TET C38 62 3.136 0.571 2.510 - 2TET C39 63 3.229 0.511 2.426 - 2TET C40 64 3.233 0.545 2.292 - 2TET C41 65 3.326 0.411 2.491 - 2TET N2 66 3.435 0.367 2.401 - 2TET C42 67 3.242 0.286 2.521 - 2TET C43 68 3.536 0.620 2.054 - 2TET C44 69 3.666 0.636 2.106 - 2TET H20 70 3.599 0.895 2.317 - 2TET H21 71 3.368 0.855 2.237 - 2TET H22 72 2.953 0.704 2.046 - 2TET H23 73 2.757 0.792 1.762 - 2TET H24 74 2.843 0.867 1.902 - 2TET H25 75 2.808 0.689 1.901 - 2TET H26 76 3.190 0.721 1.700 - 2TET H27 77 3.399 0.733 1.834 - 2TET H28 78 3.007 0.789 2.274 - 2TET H29 79 2.988 0.744 2.513 - 2TET H30 80 3.131 0.544 2.615 - 2TET H31 81 3.298 0.491 2.225 - 2TET H32 82 3.363 0.453 2.585 - 2TET H33 83 3.409 0.288 2.344 - 2TET H34 84 3.182 0.287 2.611 - 2TET H35 85 3.313 0.205 2.542 - 2TET H36 86 3.187 0.241 2.438 - 2TET H37 87 3.525 0.540 1.980 - 2TET H38 88 3.751 0.572 2.083 - 3TET C45 89 3.560 0.427 2.385 - 3TET O5 90 3.592 0.523 2.460 - 3TET C46 91 3.657 0.369 2.291 - 3TET C47 92 3.797 0.394 2.305 - 3TET C48 93 3.890 0.349 2.212 - 3TET C49 94 3.852 0.298 2.090 - 3TET C50 95 3.958 0.259 1.996 - 3TET C51 96 3.977 0.126 1.950 - 3TET C52 97 4.057 0.101 1.841 - 3TET C53 98 4.136 0.202 1.784 - 3TET O6 99 4.217 0.158 1.676 - 3TET C54 100 4.252 0.267 1.590 - 3TET C55 101 4.127 0.334 1.835 - 3TET C56 102 4.039 0.365 1.947 - 3TET C57 103 3.896 0.011 2.008 - 3TET C58 104 3.823 -0.071 1.919 - 3TET C59 105 3.763 -0.184 1.965 - 3TET C60 106 3.762 -0.218 2.101 - 3TET C61 107 3.830 -0.135 2.191 - 3TET C62 108 3.891 -0.016 2.145 - 3TET C63 109 3.845 -0.196 2.333 - 3TET N3 110 3.799 -0.097 2.433 - 3TET C64 111 3.996 -0.232 2.357 - 3TET C65 112 3.720 0.266 2.072 - 3TET C66 113 3.621 0.296 2.171 - 3TET H39 114 3.821 0.460 2.388 - 3TET H40 115 3.996 0.371 2.226 - 3TET H41 116 4.068 0.006 1.790 - 3TET H42 117 4.349 0.307 1.623 - 3TET H43 118 4.181 0.348 1.574 - 3TET H44 119 4.270 0.223 1.491 - 3TET H45 120 4.203 0.407 1.811 - 3TET H46 121 4.022 0.468 1.974 - 3TET H47 122 3.811 -0.041 1.816 - 3TET H48 123 3.707 -0.246 1.895 - 3TET H49 124 3.714 -0.309 2.133 - 3TET H50 125 3.930 0.046 2.224 - 3TET H51 126 3.788 -0.289 2.343 - 3TET H52 127 3.863 -0.032 2.478 - 3TET H53 128 4.015 -0.312 2.285 - 3TET H54 129 4.009 -0.268 2.460 - 3TET H55 130 4.066 -0.150 2.338 - 3TET H56 131 3.691 0.210 1.982 - 3TET H57 132 3.519 0.273 2.141 - 4TET C67 133 3.670 -0.094 2.486 - 4TET O7 134 3.595 -0.187 2.454 - 4TET C68 135 3.615 0.016 2.570 - 4TET C69 136 3.515 -0.009 2.661 - 4TET C70 137 3.480 0.083 2.761 - 4TET C71 138 3.537 0.209 2.763 - 4TET C72 139 3.489 0.305 2.863 - 4TET C73 140 3.570 0.382 2.944 - 4TET C74 141 3.508 0.474 3.037 - 4TET C75 142 3.369 0.490 3.047 - 4TET O8 143 3.302 0.588 3.129 - 4TET C76 144 3.384 0.649 3.227 - 4TET C77 145 3.289 0.411 2.964 - 4TET C78 146 3.350 0.320 2.882 - 4TET C79 147 3.719 0.375 2.955 - 4TET C80 148 3.809 0.489 2.931 - 4TET C81 149 3.942 0.470 2.918 - 4TET C82 150 3.997 0.342 2.934 - 4TET C83 151 3.917 0.230 2.951 - 4TET C84 152 3.780 0.248 2.957 - 4TET C85 153 3.983 0.090 2.941 - 4TET N4 154 3.953 0.033 2.811 - 4TET C86 155 3.938 -0.001 3.056 - 4TET C87 156 3.642 0.237 2.674 - 4TET C88 157 3.684 0.139 2.582 - 4TET H58 158 3.469 -0.107 2.654 - 4TET H59 159 3.406 0.048 2.831 - 4TET H60 160 3.578 0.532 3.097 - 4TET H61 161 3.327 0.731 3.272 - 4TET H62 162 3.476 0.688 3.185 - 4TET H63 163 3.411 0.582 3.309 - 4TET H64 164 3.182 0.430 2.969 - 4TET H65 165 3.278 0.266 2.821 - 4TET H66 166 3.766 0.586 2.905 - 4TET H67 167 4.003 0.557 2.899 - 4TET H68 168 4.102 0.318 2.924 - 4TET H69 169 3.713 0.162 2.967 - 4TET H70 170 4.091 0.091 2.959 - 4TET H71 171 3.853 0.032 2.790 - 4TET H72 172 3.831 -0.008 3.072 - 4TET H73 173 3.988 0.027 3.149 - 4TET H74 174 3.978 -0.100 3.031 - 4TET H75 175 3.696 0.330 2.677 - 4TET H76 176 3.774 0.155 2.524 - 5CAP C89 177 3.469 1.110 1.996 - 5CAP O9 178 3.545 1.138 2.112 - 5CAP H77 179 3.453 1.002 1.982 - 5CAP H78 180 3.540 1.141 1.920 - 5CAP H79 181 3.371 1.159 1.996 - 6CAP C90 182 4.303 0.297 2.671 - 6CAP C91 183 4.207 0.200 2.604 - 6CAP C92 184 4.273 0.121 2.492 - 6CAP C93 185 4.102 0.288 2.536 - 6CAP O10 186 4.151 0.122 2.714 - 6CAP C94 187 4.028 0.062 2.697 - 6CAP O11 188 3.993 0.015 2.591 - 6CAP H80 189 4.243 0.363 2.735 - 6CAP H81 190 4.359 0.361 2.602 - 6CAP H82 191 4.374 0.242 2.733 - 6CAP H83 192 4.371 0.088 2.526 - 6CAP H84 193 4.284 0.183 2.402 - 6CAP H85 194 4.219 0.028 2.469 - 6CAP H86 195 4.020 0.229 2.495 - 6CAP H87 196 4.050 0.351 2.609 - 6CAP H88 197 4.145 0.350 2.456 - 4.31397 4.31397 4.31397 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 123000.0 - 197 - 1TET C1 1 3.236 1.233 2.816 - 1TET O1 2 3.171 1.335 2.831 - 1TET C2 3 3.380 1.246 2.768 - 1TET C3 4 3.464 1.136 2.729 - 1TET C4 5 3.598 1.161 2.699 - 1TET C5 6 3.651 1.292 2.707 - 1TET C6 7 3.802 1.314 2.713 - 1TET C7 8 3.890 1.259 2.611 - 1TET C8 9 4.030 1.279 2.630 - 1TET C9 10 4.078 1.344 2.745 - 1TET O2 11 4.214 1.368 2.778 - 1TET C10 12 4.317 1.324 2.692 - 1TET C11 13 3.990 1.392 2.839 - 1TET C12 14 3.854 1.375 2.828 - 1TET C13 15 3.836 1.192 2.487 - 1TET C14 16 3.763 1.276 2.399 - 1TET C15 17 3.706 1.218 2.280 - 1TET C16 18 3.737 1.085 2.246 - 1TET C17 19 3.799 0.997 2.337 - 1TET C18 20 3.851 1.056 2.460 - 1TET C19 21 3.825 0.858 2.286 - 1TET N1 22 3.693 0.796 2.256 - 1TET C20 23 3.913 0.776 2.385 - 1TET C21 24 3.568 1.397 2.723 - 1TET C22 25 3.439 1.374 2.762 - 1TET H1 26 3.419 1.038 2.731 - 1TET H2 27 3.665 1.082 2.665 - 1TET H3 28 4.098 1.246 2.553 - 1TET H4 29 4.409 1.369 2.731 - 1TET H5 30 4.304 1.354 2.589 - 1TET H6 31 4.325 1.214 2.695 - 1TET H7 32 4.031 1.438 2.928 - 1TET H8 33 3.781 1.400 2.904 - 1TET H9 34 3.753 1.384 2.408 - 1TET H10 35 3.642 1.278 2.215 - 1TET H11 36 3.694 1.054 2.151 - 1TET H12 37 3.916 1.009 2.534 - 1TET H13 38 3.878 0.865 2.191 - 1TET H14 39 3.643 0.769 2.340 - 1TET H15 40 3.937 0.683 2.334 - 1TET H16 41 3.856 0.752 2.476 - 1TET H17 42 4.002 0.837 2.403 - 1TET H18 43 3.607 1.496 2.739 - 1TET H19 44 3.383 1.464 2.786 - 2TET C23 45 3.657 0.731 2.140 - 2TET O3 46 3.745 0.716 2.050 - 2TET C24 47 3.514 0.690 2.116 - 2TET C25 48 3.416 0.738 2.204 - 2TET C26 49 3.280 0.715 2.181 - 2TET C27 50 3.237 0.633 2.076 - 2TET C28 51 3.090 0.627 2.057 - 2TET C29 52 3.000 0.599 2.163 - 2TET C30 53 2.863 0.605 2.140 - 2TET C31 54 2.812 0.640 2.013 - 2TET O4 55 2.677 0.636 1.995 - 2TET C32 56 2.630 0.660 1.864 - 2TET C33 57 2.907 0.671 1.910 - 2TET C34 58 3.044 0.660 1.932 - 2TET C35 59 3.041 0.571 2.305 - 2TET C36 60 2.984 0.632 2.421 - 2TET C37 61 3.029 0.606 2.549 - 2TET C38 62 3.123 0.504 2.562 - 2TET C39 63 3.180 0.435 2.453 - 2TET C40 64 3.132 0.466 2.324 - 2TET C41 65 3.283 0.327 2.470 - 2TET N2 66 3.382 0.321 2.364 - 2TET C42 67 3.218 0.198 2.483 - 2TET C43 68 3.339 0.587 1.989 - 2TET C44 69 3.480 0.614 2.006 - 2TET H20 70 3.436 0.817 2.277 - 2TET H21 71 3.202 0.751 2.248 - 2TET H22 72 2.802 0.584 2.227 - 2TET H23 73 2.660 0.577 1.798 - 2TET H24 74 2.663 0.757 1.828 - 2TET H25 75 2.521 0.667 1.862 - 2TET H26 76 2.879 0.701 1.810 - 2TET H27 77 3.106 0.688 1.848 - 2TET H28 78 2.909 0.708 2.403 - 2TET H29 79 2.991 0.660 2.635 - 2TET H30 80 3.161 0.478 2.661 - 2TET H31 81 3.164 0.415 2.234 - 2TET H32 82 3.336 0.347 2.564 - 2TET H33 83 3.402 0.230 2.324 - 2TET H34 84 3.181 0.167 2.385 - 2TET H35 85 3.132 0.195 2.550 - 2TET H36 86 3.290 0.122 2.515 - 2TET H37 87 3.310 0.521 1.909 - 2TET H38 88 3.554 0.574 1.936 - 3TET C45 89 3.486 0.414 2.369 - 3TET O5 90 3.487 0.504 2.453 - 3TET C46 91 3.599 0.397 2.284 - 3TET C47 92 3.728 0.442 2.317 - 3TET C48 93 3.841 0.407 2.249 - 3TET C49 94 3.834 0.339 2.120 - 3TET C50 95 3.958 0.309 2.040 - 3TET C51 96 3.993 0.179 1.993 - 3TET C52 97 4.112 0.170 1.919 - 3TET C53 98 4.193 0.281 1.893 - 3TET O6 99 4.312 0.262 1.821 - 3TET C54 100 4.290 0.219 1.686 - 3TET C55 101 4.165 0.409 1.949 - 3TET C56 102 4.048 0.420 2.024 - 3TET C57 103 3.923 0.058 2.017 - 3TET C58 104 3.887 -0.025 1.910 - 3TET C59 105 3.815 -0.148 1.927 - 3TET C60 106 3.782 -0.186 2.060 - 3TET C61 107 3.815 -0.104 2.166 - 3TET C62 108 3.890 0.015 2.144 - 3TET C63 109 3.788 -0.154 2.304 - 3TET N3 110 3.808 -0.039 2.398 - 3TET C64 111 3.887 -0.261 2.334 - 3TET C65 112 3.705 0.300 2.084 - 3TET C66 113 3.596 0.329 2.162 - 3TET H39 114 3.749 0.499 2.407 - 3TET H40 115 3.940 0.427 2.289 - 3TET H41 116 4.134 0.069 1.887 - 3TET H42 117 4.230 0.292 1.629 - 3TET H43 118 4.227 0.130 1.686 - 3TET H44 119 4.384 0.205 1.633 - 3TET H45 120 4.234 0.492 1.940 - 3TET H46 121 4.024 0.515 2.068 - 3TET H47 122 3.907 0.007 1.808 - 3TET H48 123 3.793 -0.207 1.839 - 3TET H49 124 3.734 -0.282 2.071 - 3TET H50 125 3.920 0.078 2.227 - 3TET H51 126 3.684 -0.187 2.312 - 3TET H52 127 3.875 -0.055 2.473 - 3TET H53 128 3.984 -0.221 2.305 - 3TET H54 129 3.861 -0.350 2.275 - 3TET H55 130 3.879 -0.298 2.437 - 3TET H56 131 3.695 0.257 1.985 - 3TET H57 132 3.503 0.287 2.126 - 4TET C67 133 3.699 0.045 2.439 - 4TET O7 134 3.585 0.019 2.403 - 4TET C68 135 3.729 0.157 2.530 - 4TET C69 136 3.624 0.219 2.598 - 4TET C70 137 3.653 0.339 2.668 - 4TET C71 138 3.783 0.397 2.668 - 4TET C72 139 3.821 0.518 2.748 - 4TET C73 140 3.928 0.529 2.841 - 4TET C74 141 3.938 0.651 2.913 - 4TET C75 142 3.854 0.756 2.893 - 4TET O8 143 3.880 0.870 2.961 - 4TET C76 144 3.921 0.974 2.869 - 4TET C77 145 3.755 0.744 2.801 - 4TET C78 146 3.738 0.626 2.731 - 4TET C79 147 4.016 0.410 2.883 - 4TET C80 148 4.152 0.433 2.914 - 4TET C81 149 4.230 0.328 2.959 - 4TET C82 150 4.177 0.199 2.967 - 4TET C83 151 4.042 0.169 2.935 - 4TET C84 152 3.968 0.278 2.892 - 4TET C85 153 3.989 0.034 2.946 - 4TET N4 154 3.958 -0.007 2.812 - 4TET C86 155 3.860 0.033 3.021 - 4TET C87 156 3.880 0.331 2.599 - 4TET C88 157 3.859 0.208 2.532 - 4TET H58 158 3.525 0.174 2.601 - 4TET H59 159 3.575 0.385 2.728 - 4TET H60 160 4.016 0.667 2.987 - 4TET H61 161 3.944 0.932 2.772 - 4TET H62 162 4.013 1.021 2.906 - 4TET H63 163 3.838 1.041 2.854 - 4TET H64 164 3.676 0.818 2.794 - 4TET H65 165 3.650 0.620 2.668 - 4TET H66 166 4.189 0.534 2.896 - 4TET H67 167 4.334 0.341 2.987 - 4TET H68 168 4.239 0.113 2.989 - 4TET H69 169 3.864 0.263 2.868 - 4TET H70 170 4.060 -0.034 2.993 - 4TET H71 171 3.885 0.045 2.765 - 4TET H72 172 3.829 -0.071 3.039 - 4TET H73 173 3.778 0.080 2.966 - 4TET H74 174 3.861 0.086 3.117 - 4TET H75 175 3.982 0.370 2.593 - 4TET H76 176 3.944 0.174 2.474 - 5CAP C89 177 3.061 1.097 2.897 - 5CAP O9 178 3.191 1.104 2.838 - 5CAP H77 179 3.017 0.997 2.883 - 5CAP H78 180 2.990 1.166 2.850 - 5CAP H79 181 3.074 1.123 3.002 - 6CAP C90 182 4.344 -0.254 2.791 - 6CAP C91 183 4.232 -0.219 2.695 - 6CAP C92 184 4.173 -0.349 2.633 - 6CAP C93 185 4.294 -0.135 2.582 - 6CAP O10 186 4.137 -0.153 2.779 - 6CAP C94 187 4.028 -0.092 2.729 - 6CAP O11 188 3.986 -0.101 2.614 - 6CAP H80 189 4.317 -0.319 2.875 - 6CAP H81 190 4.389 -0.165 2.835 - 6CAP H82 191 4.418 -0.312 2.735 - 6CAP H83 192 4.098 -0.392 2.701 - 6CAP H84 193 4.252 -0.423 2.619 - 6CAP H85 194 4.128 -0.323 2.538 - 6CAP H86 195 4.366 -0.068 2.631 - 6CAP H87 196 4.364 -0.183 2.514 - 6CAP H88 197 4.222 -0.084 2.518 - 4.33620 4.33620 4.33620 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 123200.0 - 197 - 1TET C1 1 3.821 0.918 2.006 - 1TET O1 2 3.749 0.843 1.935 - 1TET C2 3 3.757 1.014 2.098 - 1TET C3 4 3.619 1.025 2.107 - 1TET C4 5 3.564 1.115 2.197 - 1TET C5 6 3.640 1.211 2.264 - 1TET C6 7 3.570 1.314 2.338 - 1TET C7 8 3.590 1.354 2.475 - 1TET C8 9 3.527 1.465 2.529 - 1TET C9 10 3.436 1.543 2.452 - 1TET O2 11 3.356 1.656 2.497 - 1TET C10 12 3.379 1.712 2.625 - 1TET C11 13 3.424 1.507 2.317 - 1TET C12 14 3.489 1.396 2.265 - 1TET C13 15 3.680 1.280 2.560 - 1TET C14 16 3.772 1.349 2.639 - 1TET C15 17 3.860 1.283 2.721 - 1TET C16 18 3.860 1.144 2.722 - 1TET C17 19 3.778 1.071 2.646 - 1TET C18 20 3.683 1.139 2.563 - 1TET C19 21 3.766 0.927 2.661 - 1TET N1 22 3.678 0.860 2.566 - 1TET C20 23 3.709 0.903 2.806 - 1TET C21 24 3.779 1.189 2.258 - 1TET C22 25 3.837 1.092 2.179 - 1TET H1 26 3.560 0.953 2.052 - 1TET H2 27 3.456 1.111 2.204 - 1TET H3 28 3.538 1.486 2.635 - 1TET H4 29 3.370 1.635 2.701 - 1TET H5 30 3.320 1.800 2.652 - 1TET H6 31 3.485 1.737 2.641 - 1TET H7 32 3.364 1.574 2.256 - 1TET H8 33 3.473 1.374 2.159 - 1TET H9 34 3.768 1.457 2.637 - 1TET H10 35 3.923 1.336 2.793 - 1TET H11 36 3.921 1.097 2.799 - 1TET H12 37 3.612 1.089 2.499 - 1TET H13 38 3.870 0.890 2.653 - 1TET H14 39 3.584 0.840 2.597 - 1TET H15 40 3.775 0.941 2.883 - 1TET H16 41 3.699 0.795 2.820 - 1TET H17 42 3.612 0.951 2.820 - 1TET H18 43 3.839 1.242 2.332 - 1TET H19 44 3.946 1.085 2.183 - 2TET C23 45 3.711 0.820 2.432 - 2TET O3 46 3.823 0.825 2.395 - 2TET C24 47 3.602 0.781 2.335 - 2TET C25 48 3.469 0.811 2.365 - 2TET C26 49 3.373 0.776 2.278 - 2TET C27 50 3.396 0.704 2.161 - 2TET C28 51 3.286 0.701 2.062 - 2TET C29 52 3.165 0.637 2.098 - 2TET C30 53 3.059 0.664 2.009 - 2TET C31 54 3.078 0.728 1.886 - 2TET O4 55 2.974 0.745 1.802 - 2TET C32 56 2.993 0.718 1.663 - 2TET C33 57 3.205 0.784 1.851 - 2TET C34 58 3.308 0.759 1.940 - 2TET C35 59 3.129 0.564 2.223 - 2TET C36 60 3.011 0.596 2.293 - 2TET C37 61 2.972 0.529 2.413 - 2TET C38 62 3.054 0.428 2.457 - 2TET C39 63 3.174 0.389 2.393 - 2TET C40 64 3.211 0.462 2.275 - 2TET C41 65 3.267 0.287 2.476 - 2TET N2 66 3.404 0.296 2.420 - 2TET C42 67 3.201 0.150 2.463 - 2TET C43 68 3.530 0.670 2.134 - 2TET C44 69 3.634 0.714 2.219 - 2TET H20 70 3.448 0.859 2.461 - 2TET H21 71 3.268 0.804 2.288 - 2TET H22 72 2.959 0.629 2.028 - 2TET H23 73 3.066 0.637 1.655 - 2TET H24 74 3.035 0.805 1.611 - 2TET H25 75 2.898 0.682 1.623 - 2TET H26 76 3.210 0.855 1.768 - 2TET H27 77 3.406 0.798 1.914 - 2TET H28 78 2.948 0.678 2.259 - 2TET H29 79 2.878 0.556 2.461 - 2TET H30 80 3.021 0.389 2.554 - 2TET H31 81 3.297 0.433 2.218 - 2TET H32 82 3.264 0.320 2.580 - 2TET H33 83 3.422 0.238 2.338 - 2TET H34 84 3.256 0.073 2.517 - 2TET H35 85 3.191 0.124 2.357 - 2TET H36 86 3.098 0.152 2.505 - 2TET H37 87 3.563 0.615 2.047 - 2TET H38 88 3.733 0.685 2.187 - 3TET C45 89 3.496 0.392 2.462 - 3TET O5 90 3.467 0.473 2.547 - 3TET C46 91 3.622 0.400 2.389 - 3TET C47 92 3.731 0.472 2.443 - 3TET C48 93 3.851 0.483 2.378 - 3TET C49 94 3.873 0.440 2.245 - 3TET C50 95 4.006 0.472 2.173 - 3TET C51 96 4.069 0.373 2.093 - 3TET C52 97 4.196 0.400 2.033 - 3TET C53 98 4.262 0.521 2.057 - 3TET O6 99 4.392 0.524 2.015 - 3TET C54 100 4.442 0.654 2.000 - 3TET C55 101 4.189 0.623 2.126 - 3TET C56 102 4.066 0.599 2.188 - 3TET C57 103 4.006 0.246 2.061 - 3TET C58 104 4.003 0.196 1.932 - 3TET C59 105 3.950 0.069 1.896 - 3TET C60 106 3.912 -0.016 2.003 - 3TET C61 107 3.913 0.026 2.141 - 3TET C62 108 3.963 0.156 2.164 - 3TET C63 109 3.868 -0.076 2.255 - 3TET N3 110 3.853 -0.007 2.386 - 3TET C64 111 3.970 -0.185 2.274 - 3TET C65 112 3.765 0.375 2.185 - 3TET C66 113 3.646 0.349 2.256 - 3TET H39 114 3.719 0.518 2.541 - 3TET H40 115 3.930 0.536 2.429 - 3TET H41 116 4.250 0.322 1.981 - 3TET H42 117 4.460 0.708 2.093 - 3TET H43 118 4.379 0.711 1.929 - 3TET H44 119 4.536 0.636 1.947 - 3TET H45 120 4.240 0.716 2.141 - 3TET H46 121 4.013 0.674 2.244 - 3TET H47 122 4.029 0.255 1.845 - 3TET H48 123 3.945 0.036 1.793 - 3TET H49 124 3.884 -0.120 1.986 - 3TET H50 125 3.969 0.197 2.265 - 3TET H51 126 3.774 -0.125 2.229 - 3TET H52 127 3.915 -0.044 2.459 - 3TET H53 128 3.932 -0.253 2.350 - 3TET H54 129 4.060 -0.138 2.314 - 3TET H55 130 3.995 -0.243 2.185 - 3TET H56 131 3.772 0.331 2.086 - 3TET H57 132 3.568 0.297 2.201 - 4TET C67 133 3.737 0.055 2.432 - 4TET O7 134 3.640 0.055 2.354 - 4TET C68 135 3.731 0.125 2.566 - 4TET C69 136 3.615 0.147 2.636 - 4TET C70 137 3.609 0.234 2.742 - 4TET C71 138 3.723 0.294 2.795 - 4TET C72 139 3.720 0.386 2.911 - 4TET C73 140 3.796 0.364 3.025 - 4TET C74 141 3.789 0.465 3.129 - 4TET C75 142 3.706 0.577 3.116 - 4TET O8 143 3.713 0.664 3.228 - 4TET C76 144 3.648 0.789 3.215 - 4TET C77 145 3.630 0.592 3.003 - 4TET C78 146 3.642 0.506 2.895 - 4TET C79 147 3.887 0.248 3.053 - 4TET C80 148 4.001 0.261 3.132 - 4TET C81 149 4.089 0.151 3.149 - 4TET C82 150 4.065 0.029 3.096 - 4TET C83 151 3.948 0.006 3.029 - 4TET C84 152 3.858 0.112 3.006 - 4TET C85 153 3.910 -0.126 2.975 - 4TET N4 154 3.899 -0.108 2.831 - 4TET C86 155 3.787 -0.186 3.045 - 4TET C87 156 3.845 0.264 2.737 - 4TET C88 157 3.853 0.178 2.621 - 4TET H58 158 3.526 0.104 2.592 - 4TET H59 159 3.510 0.250 2.782 - 4TET H60 160 3.839 0.452 3.224 - 4TET H61 161 3.657 0.842 3.121 - 4TET H62 162 3.687 0.844 3.302 - 4TET H63 163 3.539 0.780 3.224 - 4TET H64 164 3.562 0.675 2.987 - 4TET H65 165 3.579 0.515 2.808 - 4TET H66 166 4.025 0.356 3.178 - 4TET H67 167 4.180 0.172 3.206 - 4TET H68 168 4.145 -0.043 3.098 - 4TET H69 169 3.771 0.091 2.945 - 4TET H70 170 3.991 -0.197 2.994 - 4TET H71 171 3.842 -0.033 2.794 - 4TET H72 172 3.777 -0.287 3.006 - 4TET H73 173 3.701 -0.125 3.019 - 4TET H74 174 3.798 -0.192 3.154 - 4TET H75 175 3.938 0.307 2.772 - 4TET H76 176 3.946 0.153 2.572 - 5CAP C89 177 4.011 0.804 1.934 - 5CAP O9 178 3.954 0.918 2.003 - 5CAP H77 179 4.118 0.794 1.955 - 5CAP H78 180 3.991 0.810 1.827 - 5CAP H79 181 3.966 0.712 1.969 - 6CAP C90 182 4.160 -0.502 2.783 - 6CAP C91 183 4.099 -0.387 2.709 - 6CAP C92 184 4.031 -0.440 2.586 - 6CAP C93 185 4.219 -0.299 2.664 - 6CAP O10 186 4.004 -0.306 2.782 - 6CAP C94 187 3.954 -0.188 2.738 - 6CAP O11 188 3.940 -0.153 2.626 - 6CAP H80 189 4.082 -0.571 2.814 - 6CAP H81 190 4.218 -0.471 2.869 - 6CAP H82 191 4.227 -0.554 2.715 - 6CAP H83 192 4.081 -0.522 2.532 - 6CAP H84 193 4.020 -0.365 2.509 - 6CAP H85 194 3.932 -0.470 2.620 - 6CAP H86 195 4.305 -0.362 2.638 - 6CAP H87 196 4.197 -0.238 2.576 - 6CAP H88 197 4.262 -0.234 2.741 - 4.32458 4.32458 4.32458 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 123600.0 - 197 - 1TET C1 1 3.287 1.127 2.360 - 1TET O1 2 3.310 1.095 2.240 - 1TET C2 3 3.401 1.165 2.446 - 1TET C3 4 3.392 1.183 2.580 - 1TET C4 5 3.499 1.235 2.658 - 1TET C5 6 3.621 1.270 2.603 - 1TET C6 7 3.732 1.331 2.675 - 1TET C7 8 3.870 1.291 2.670 - 1TET C8 9 3.962 1.369 2.739 - 1TET C9 10 3.924 1.485 2.809 - 1TET O2 11 4.014 1.555 2.878 - 1TET C10 12 3.989 1.644 2.990 - 1TET C11 13 3.790 1.521 2.816 - 1TET C12 14 3.688 1.443 2.751 - 1TET C13 15 3.924 1.178 2.592 - 1TET C14 16 4.037 1.207 2.505 - 1TET C15 17 4.083 1.106 2.418 - 1TET C16 18 4.026 0.977 2.420 - 1TET C17 19 3.919 0.953 2.501 - 1TET C18 20 3.864 1.056 2.581 - 1TET C19 21 3.856 0.820 2.497 - 1TET N1 22 3.733 0.832 2.417 - 1TET C20 23 3.807 0.760 2.633 - 1TET C21 24 3.634 1.245 2.466 - 1TET C22 25 3.530 1.196 2.386 - 1TET H1 26 3.300 1.157 2.631 - 1TET H2 27 3.488 1.250 2.765 - 1TET H3 28 4.061 1.324 2.739 - 1TET H4 29 4.088 1.679 3.019 - 1TET H5 30 3.943 1.586 3.072 - 1TET H6 31 3.921 1.726 2.967 - 1TET H7 32 3.760 1.609 2.873 - 1TET H8 33 3.585 1.478 2.743 - 1TET H9 34 4.086 1.304 2.502 - 1TET H10 35 4.167 1.118 2.350 - 1TET H11 36 4.065 0.900 2.356 - 1TET H12 37 3.771 1.038 2.634 - 1TET H13 38 3.923 0.749 2.449 - 1TET H14 39 3.654 0.809 2.475 - 1TET H15 40 3.715 0.807 2.670 - 1TET H16 41 3.890 0.771 2.704 - 1TET H17 42 3.778 0.656 2.614 - 1TET H18 43 3.725 1.272 2.414 - 1TET H19 44 3.551 1.186 2.280 - 2TET C23 45 3.726 0.787 2.285 - 2TET O3 46 3.829 0.752 2.234 - 2TET C24 47 3.597 0.765 2.221 - 2TET C25 48 3.592 0.680 2.107 - 2TET C26 49 3.470 0.664 2.042 - 2TET C27 50 3.356 0.718 2.096 - 2TET C28 51 3.231 0.699 2.029 - 2TET C29 52 3.108 0.659 2.086 - 2TET C30 53 2.992 0.637 2.005 - 2TET C31 54 2.996 0.664 1.867 - 2TET O4 55 2.876 0.660 1.795 - 2TET C32 56 2.866 0.541 1.715 - 2TET C33 57 3.119 0.698 1.809 - 2TET C34 58 3.236 0.720 1.889 - 2TET C35 59 3.103 0.629 2.234 - 2TET C36 60 2.993 0.687 2.311 - 2TET C37 61 2.985 0.659 2.443 - 2TET C38 62 3.081 0.584 2.507 - 2TET C39 63 3.183 0.517 2.437 - 2TET C40 64 3.192 0.541 2.298 - 2TET C41 65 3.283 0.434 2.513 - 2TET N2 66 3.397 0.400 2.431 - 2TET C42 67 3.231 0.296 2.544 - 2TET C43 68 3.361 0.794 2.212 - 2TET C44 69 3.482 0.826 2.274 - 2TET H20 70 3.678 0.631 2.066 - 2TET H21 71 3.472 0.596 1.958 - 2TET H22 72 2.899 0.600 2.048 - 2TET H23 73 2.769 0.532 1.666 - 2TET H24 74 2.890 0.451 1.772 - 2TET H25 75 2.948 0.549 1.643 - 2TET H26 76 3.115 0.716 1.702 - 2TET H27 77 3.330 0.747 1.843 - 2TET H28 78 2.921 0.743 2.252 - 2TET H29 79 2.908 0.706 2.505 - 2TET H30 80 3.070 0.559 2.613 - 2TET H31 81 3.266 0.484 2.244 - 2TET H32 82 3.314 0.481 2.607 - 2TET H33 83 3.382 0.324 2.365 - 2TET H34 84 3.217 0.241 2.450 - 2TET H35 85 3.134 0.288 2.594 - 2TET H36 86 3.307 0.251 2.608 - 2TET H37 87 3.270 0.837 2.254 - 2TET H38 88 3.468 0.886 2.364 - 3TET C45 89 3.518 0.464 2.414 - 3TET O5 90 3.551 0.552 2.499 - 3TET C46 91 3.616 0.409 2.312 - 3TET C47 92 3.752 0.441 2.323 - 3TET C48 93 3.845 0.402 2.222 - 3TET C49 94 3.801 0.327 2.117 - 3TET C50 95 3.901 0.295 2.014 - 3TET C51 96 3.931 0.166 1.975 - 3TET C52 97 4.048 0.150 1.892 - 3TET C53 98 4.123 0.257 1.849 - 3TET O6 99 4.227 0.251 1.755 - 3TET C54 100 4.321 0.140 1.776 - 3TET C55 101 4.085 0.387 1.882 - 3TET C56 102 3.971 0.405 1.959 - 3TET C57 103 3.862 0.045 2.017 - 3TET C58 104 3.838 -0.050 1.920 - 3TET C59 105 3.786 -0.176 1.961 - 3TET C60 106 3.760 -0.211 2.089 - 3TET C61 107 3.790 -0.116 2.189 - 3TET C62 108 3.833 0.012 2.151 - 3TET C63 109 3.772 -0.165 2.330 - 3TET N3 110 3.773 -0.056 2.425 - 3TET C64 111 3.881 -0.267 2.366 - 3TET C65 112 3.661 0.299 2.097 - 3TET C66 113 3.571 0.340 2.199 - 3TET H39 114 3.786 0.502 2.405 - 3TET H40 115 3.947 0.431 2.247 - 3TET H41 116 4.079 0.052 1.858 - 3TET H42 117 4.418 0.177 1.741 - 3TET H43 118 4.306 0.055 1.710 - 3TET H44 119 4.328 0.103 1.879 - 3TET H45 120 4.141 0.473 1.845 - 3TET H46 121 3.942 0.508 1.982 - 3TET H47 122 3.847 -0.035 1.813 - 3TET H48 123 3.767 -0.251 1.884 - 3TET H49 124 3.726 -0.310 2.113 - 3TET H50 125 3.849 0.085 2.230 - 3TET H51 126 3.680 -0.222 2.337 - 3TET H52 127 3.857 -0.042 2.481 - 3TET H53 128 3.983 -0.229 2.360 - 3TET H54 129 3.863 -0.352 2.299 - 3TET H55 130 3.870 -0.311 2.466 - 3TET H56 131 3.625 0.249 2.007 - 3TET H57 132 3.467 0.316 2.181 - 4TET C67 133 3.661 0.014 2.462 - 4TET O7 134 3.553 -0.023 2.413 - 4TET C68 135 3.673 0.127 2.549 - 4TET C69 136 3.566 0.160 2.638 - 4TET C70 137 3.582 0.268 2.726 - 4TET C71 138 3.705 0.340 2.727 - 4TET C72 139 3.721 0.453 2.826 - 4TET C73 140 3.829 0.468 2.916 - 4TET C74 141 3.831 0.576 3.014 - 4TET C75 142 3.727 0.671 3.012 - 4TET O8 143 3.724 0.786 3.090 - 4TET C76 144 3.779 0.784 3.221 - 4TET C77 145 3.619 0.644 2.931 - 4TET C78 146 3.615 0.542 2.833 - 4TET C79 147 3.942 0.374 2.917 - 4TET C80 148 4.070 0.420 2.926 - 4TET C81 149 4.179 0.335 2.932 - 4TET C82 150 4.153 0.200 2.931 - 4TET C83 151 4.025 0.149 2.923 - 4TET C84 152 3.918 0.234 2.922 - 4TET C85 153 4.002 0.000 2.908 - 4TET N4 154 3.974 -0.038 2.771 - 4TET C86 155 3.891 -0.054 2.999 - 4TET C87 156 3.807 0.304 2.637 - 4TET C88 157 3.793 0.196 2.554 - 4TET H58 158 3.476 0.100 2.634 - 4TET H59 159 3.507 0.293 2.800 - 4TET H60 160 3.917 0.583 3.080 - 4TET H61 161 3.780 0.683 3.264 - 4TET H62 162 3.712 0.851 3.276 - 4TET H63 163 3.881 0.823 3.213 - 4TET H64 164 3.542 0.719 2.923 - 4TET H65 165 3.532 0.539 2.762 - 4TET H66 166 4.090 0.527 2.914 - 4TET H67 167 4.275 0.383 2.947 - 4TET H68 168 4.234 0.127 2.939 - 4TET H69 169 3.817 0.197 2.923 - 4TET H70 170 4.099 -0.041 2.933 - 4TET H71 171 3.877 -0.045 2.738 - 4TET H72 172 3.918 -0.034 3.103 - 4TET H73 173 3.899 -0.162 2.983 - 4TET H74 174 3.793 -0.013 2.971 - 4TET H75 175 3.901 0.357 2.646 - 4TET H76 176 3.878 0.171 2.493 - 5CAP C89 177 3.052 1.067 2.354 - 5CAP O9 178 3.160 1.118 2.426 - 5CAP H77 179 3.070 0.961 2.332 - 5CAP H78 180 3.039 1.124 2.262 - 5CAP H79 181 2.957 1.062 2.410 - 6CAP C90 182 4.301 -0.073 2.483 - 6CAP C91 183 4.288 -0.158 2.612 - 6CAP C92 184 4.418 -0.171 2.692 - 6CAP C93 185 4.238 -0.303 2.572 - 6CAP O10 186 4.198 -0.093 2.710 - 6CAP C94 187 4.069 -0.068 2.678 - 6CAP O11 188 4.023 -0.065 2.564 - 6CAP H80 189 4.212 -0.072 2.421 - 6CAP H81 190 4.378 -0.120 2.419 - 6CAP H82 191 4.334 0.031 2.492 - 6CAP H83 192 4.390 -0.213 2.791 - 6CAP H84 193 4.463 -0.073 2.711 - 6CAP H85 194 4.495 -0.234 2.646 - 6CAP H86 195 4.156 -0.308 2.500 - 6CAP H87 196 4.317 -0.356 2.519 - 6CAP H88 197 4.203 -0.361 2.658 - 4.31707 4.31707 4.31707 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 123800.0 - 197 - 1TET C1 1 3.594 1.022 2.047 - 1TET O1 2 3.484 1.040 1.993 - 1TET C2 3 3.611 1.090 2.173 - 1TET C3 4 3.498 1.140 2.248 - 1TET C4 5 3.510 1.220 2.362 - 1TET C5 6 3.644 1.241 2.413 - 1TET C6 7 3.659 1.322 2.532 - 1TET C7 8 3.754 1.300 2.635 - 1TET C8 9 3.767 1.390 2.739 - 1TET C9 10 3.693 1.505 2.751 - 1TET O2 11 3.717 1.586 2.858 - 1TET C10 12 3.638 1.699 2.893 - 1TET C11 13 3.589 1.519 2.656 - 1TET C12 14 3.573 1.433 2.549 - 1TET C13 15 3.846 1.181 2.643 - 1TET C14 16 3.985 1.193 2.673 - 1TET C15 17 4.066 1.086 2.673 - 1TET C16 18 4.014 0.959 2.646 - 1TET C17 19 3.882 0.934 2.619 - 1TET C18 20 3.795 1.045 2.623 - 1TET C19 21 3.834 0.795 2.592 - 1TET N1 22 3.715 0.794 2.513 - 1TET C20 23 3.801 0.730 2.725 - 1TET C21 24 3.751 1.193 2.340 - 1TET C22 25 3.738 1.120 2.225 - 1TET H1 26 3.398 1.115 2.213 - 1TET H2 27 3.419 1.248 2.414 - 1TET H3 28 3.835 1.366 2.821 - 1TET H4 29 3.544 1.662 2.935 - 1TET H5 30 3.609 1.757 2.805 - 1TET H6 31 3.694 1.765 2.959 - 1TET H7 32 3.517 1.601 2.659 - 1TET H8 33 3.504 1.457 2.469 - 1TET H9 34 4.028 1.291 2.690 - 1TET H10 35 4.170 1.109 2.692 - 1TET H11 36 4.090 0.883 2.653 - 1TET H12 37 3.688 1.046 2.602 - 1TET H13 38 3.914 0.746 2.536 - 1TET H14 39 3.627 0.772 2.558 - 1TET H15 40 3.743 0.639 2.706 - 1TET H16 41 3.735 0.796 2.782 - 1TET H17 42 3.882 0.709 2.793 - 1TET H18 43 3.850 1.216 2.378 - 1TET H19 44 3.826 1.082 2.172 - 2TET C23 45 3.725 0.779 2.376 - 2TET O3 46 3.832 0.788 2.316 - 2TET C24 47 3.600 0.755 2.304 - 2TET C25 48 3.476 0.800 2.345 - 2TET C26 49 3.360 0.774 2.272 - 2TET C27 50 3.376 0.718 2.144 - 2TET C28 51 3.266 0.705 2.043 - 2TET C29 52 3.136 0.659 2.069 - 2TET C30 53 3.046 0.646 1.959 - 2TET C31 54 3.073 0.685 1.829 - 2TET O4 55 2.981 0.662 1.730 - 2TET C32 56 3.018 0.683 1.589 - 2TET C33 57 3.203 0.745 1.807 - 2TET C34 58 3.295 0.758 1.910 - 2TET C35 59 3.094 0.604 2.199 - 2TET C36 60 2.971 0.642 2.265 - 2TET C37 61 2.927 0.587 2.385 - 2TET C38 62 3.006 0.486 2.441 - 2TET C39 63 3.123 0.442 2.381 - 2TET C40 64 3.170 0.503 2.262 - 2TET C41 65 3.210 0.340 2.449 - 2TET N2 66 3.345 0.333 2.405 - 2TET C42 67 3.145 0.202 2.431 - 2TET C43 68 3.503 0.669 2.100 - 2TET C44 69 3.616 0.689 2.180 - 2TET H20 70 3.479 0.855 2.440 - 2TET H21 71 3.266 0.822 2.296 - 2TET H22 72 2.956 0.595 1.992 - 2TET H23 73 3.045 0.786 1.567 - 2TET H24 74 2.934 0.654 1.525 - 2TET H25 75 3.106 0.620 1.566 - 2TET H26 76 3.234 0.790 1.714 - 2TET H27 77 3.390 0.809 1.898 - 2TET H28 78 2.912 0.723 2.224 - 2TET H29 79 2.836 0.619 2.435 - 2TET H30 80 2.978 0.432 2.530 - 2TET H31 81 3.259 0.470 2.210 - 2TET H32 82 3.212 0.360 2.557 - 2TET H33 83 3.359 0.271 2.326 - 2TET H34 84 3.217 0.131 2.472 - 2TET H35 85 3.121 0.183 2.326 - 2TET H36 86 3.055 0.199 2.494 - 2TET H37 87 3.512 0.615 2.006 - 2TET H38 88 3.714 0.653 2.150 - 3TET C45 89 3.450 0.414 2.440 - 3TET O5 90 3.438 0.497 2.530 - 3TET C46 91 3.572 0.395 2.369 - 3TET C47 92 3.701 0.440 2.419 - 3TET C48 93 3.814 0.426 2.339 - 3TET C49 94 3.809 0.379 2.210 - 3TET C50 95 3.933 0.385 2.120 - 3TET C51 96 3.979 0.282 2.031 - 3TET C52 97 4.089 0.308 1.941 - 3TET C53 98 4.155 0.429 1.939 - 3TET O6 99 4.261 0.461 1.863 - 3TET C54 100 4.347 0.360 1.799 - 3TET C55 101 4.115 0.528 2.023 - 3TET C56 102 4.007 0.511 2.110 - 3TET C57 103 3.921 0.141 2.033 - 3TET C58 104 3.897 0.075 1.914 - 3TET C59 105 3.848 -0.055 1.913 - 3TET C60 106 3.819 -0.124 2.035 - 3TET C61 107 3.844 -0.058 2.159 - 3TET C62 108 3.908 0.070 2.154 - 3TET C63 109 3.819 -0.131 2.291 - 3TET N3 110 3.802 -0.038 2.399 - 3TET C64 111 3.942 -0.218 2.328 - 3TET C65 112 3.686 0.325 2.162 - 3TET C66 113 3.570 0.336 2.241 - 3TET H39 114 3.707 0.479 2.520 - 3TET H40 115 3.899 0.478 2.383 - 3TET H41 116 4.129 0.223 1.886 - 3TET H42 117 4.398 0.295 1.870 - 3TET H43 118 4.418 0.419 1.741 - 3TET H44 119 4.287 0.302 1.727 - 3TET H45 120 4.162 0.625 2.007 - 3TET H46 121 3.976 0.598 2.167 - 3TET H47 122 3.924 0.122 1.820 - 3TET H48 123 3.828 -0.111 1.822 - 3TET H49 124 3.779 -0.225 2.034 - 3TET H50 125 3.923 0.117 2.251 - 3TET H51 126 3.731 -0.197 2.288 - 3TET H52 127 3.886 -0.025 2.454 - 3TET H53 128 4.020 -0.153 2.369 - 3TET H54 129 3.976 -0.277 2.244 - 3TET H55 130 3.914 -0.286 2.409 - 3TET H56 131 3.680 0.277 2.065 - 3TET H57 132 3.477 0.296 2.201 - 4TET C67 133 3.684 0.029 2.442 - 4TET O7 134 3.572 0.004 2.398 - 4TET C68 135 3.693 0.123 2.555 - 4TET C69 136 3.573 0.161 2.623 - 4TET C70 137 3.576 0.254 2.727 - 4TET C71 138 3.698 0.302 2.775 - 4TET C72 139 3.700 0.380 2.902 - 4TET C73 140 3.793 0.366 3.011 - 4TET C74 141 3.795 0.461 3.113 - 4TET C75 142 3.714 0.576 3.118 - 4TET O8 143 3.750 0.671 3.211 - 4TET C76 144 3.717 0.806 3.176 - 4TET C77 145 3.616 0.587 3.015 - 4TET C78 146 3.619 0.496 2.911 - 4TET C79 147 3.874 0.246 3.029 - 4TET C80 148 4.015 0.268 3.060 - 4TET C81 149 4.104 0.158 3.065 - 4TET C82 150 4.052 0.038 3.024 - 4TET C83 151 3.919 0.009 2.995 - 4TET C84 152 3.826 0.116 2.999 - 4TET C85 153 3.885 -0.130 2.940 - 4TET N4 154 3.893 -0.120 2.791 - 4TET C86 155 3.744 -0.178 2.970 - 4TET C87 156 3.818 0.266 2.702 - 4TET C88 157 3.811 0.178 2.595 - 4TET H58 158 3.477 0.118 2.599 - 4TET H59 159 3.478 0.284 2.766 - 4TET H60 160 3.871 0.453 3.190 - 4TET H61 161 3.609 0.813 3.174 - 4TET H62 162 3.756 0.826 3.076 - 4TET H63 163 3.756 0.877 3.248 - 4TET H64 164 3.548 0.671 3.007 - 4TET H65 165 3.544 0.509 2.833 - 4TET H66 166 4.046 0.371 3.073 - 4TET H67 167 4.210 0.166 3.087 - 4TET H68 168 4.127 -0.040 3.025 - 4TET H69 169 3.722 0.098 2.978 - 4TET H70 170 3.961 -0.204 2.967 - 4TET H71 171 3.810 -0.086 2.743 - 4TET H72 172 3.668 -0.108 2.933 - 4TET H73 173 3.726 -0.187 3.078 - 4TET H74 174 3.716 -0.275 2.926 - 4TET H75 175 3.911 0.305 2.740 - 4TET H76 176 3.904 0.164 2.542 - 5CAP C89 177 3.687 0.884 1.878 - 5CAP O9 178 3.694 0.938 2.010 - 5CAP H77 179 3.780 0.840 1.840 - 5CAP H78 180 3.651 0.960 1.807 - 5CAP H79 181 3.613 0.804 1.883 - 6CAP C90 182 4.348 -0.092 2.860 - 6CAP C91 183 4.249 -0.076 2.742 - 6CAP C92 184 4.294 -0.172 2.626 - 6CAP C93 185 4.244 0.067 2.688 - 6CAP O10 186 4.123 -0.124 2.793 - 6CAP C94 187 4.011 -0.108 2.722 - 6CAP O11 188 4.003 -0.070 2.608 - 6CAP H80 189 4.356 -0.193 2.901 - 6CAP H81 190 4.331 -0.015 2.935 - 6CAP H82 191 4.446 -0.062 2.822 - 6CAP H83 192 4.294 -0.277 2.657 - 6CAP H84 193 4.398 -0.154 2.596 - 6CAP H85 194 4.238 -0.153 2.535 - 6CAP H86 195 4.348 0.101 2.681 - 6CAP H87 196 4.194 0.081 2.592 - 6CAP H88 197 4.201 0.135 2.761 - 4.31877 4.31877 4.31877 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124600.0 - 197 - 1TET C1 1 4.303 0.880 2.596 - 1TET O1 2 4.322 0.801 2.686 - 1TET C2 3 4.194 0.978 2.615 - 1TET C3 4 4.113 0.969 2.729 - 1TET C4 5 4.000 1.053 2.736 - 1TET C5 6 3.972 1.146 2.638 - 1TET C6 7 3.852 1.234 2.663 - 1TET C7 8 3.719 1.193 2.688 - 1TET C8 9 3.626 1.297 2.717 - 1TET C9 10 3.656 1.433 2.707 - 1TET O2 11 3.568 1.534 2.721 - 1TET C10 12 3.457 1.512 2.817 - 1TET C11 13 3.785 1.474 2.668 - 1TET C12 14 3.883 1.374 2.655 - 1TET C13 15 3.678 1.054 2.699 - 1TET C14 16 3.588 1.005 2.799 - 1TET C15 17 3.551 0.873 2.813 - 1TET C16 18 3.606 0.772 2.724 - 1TET C17 19 3.692 0.822 2.617 - 1TET C18 20 3.728 0.960 2.614 - 1TET C19 21 3.746 0.729 2.507 - 1TET N1 22 3.643 0.716 2.405 - 1TET C20 23 3.776 0.599 2.569 - 1TET C21 24 4.057 1.157 2.528 - 1TET C22 25 4.156 1.067 2.509 - 1TET H1 26 4.132 0.897 2.807 - 1TET H2 27 3.926 1.029 2.812 - 1TET H3 28 3.521 1.271 2.727 - 1TET H4 29 3.493 1.454 2.902 - 1TET H5 30 3.377 1.453 2.770 - 1TET H6 31 3.422 1.609 2.853 - 1TET H7 32 3.807 1.581 2.669 - 1TET H8 33 3.986 1.401 2.630 - 1TET H9 34 3.534 1.074 2.864 - 1TET H10 35 3.481 0.844 2.891 - 1TET H11 36 3.574 0.669 2.738 - 1TET H12 37 3.802 0.996 2.543 - 1TET H13 38 3.838 0.774 2.470 - 1TET H14 39 3.545 0.711 2.430 - 1TET H15 40 3.683 0.548 2.599 - 1TET H16 41 3.839 0.613 2.656 - 1TET H17 42 3.834 0.532 2.505 - 1TET H18 43 4.027 1.222 2.447 - 1TET H19 44 4.211 1.061 2.416 - 2TET C23 45 3.665 0.703 2.269 - 2TET O3 46 3.777 0.684 2.232 - 2TET C24 47 3.545 0.693 2.184 - 2TET C25 48 3.562 0.631 2.057 - 2TET C26 49 3.455 0.633 1.964 - 2TET C27 50 3.327 0.677 2.003 - 2TET C28 51 3.208 0.677 1.908 - 2TET C29 52 3.074 0.650 1.942 - 2TET C30 53 2.973 0.666 1.837 - 2TET C31 54 3.012 0.708 1.710 - 2TET O4 55 2.924 0.732 1.607 - 2TET C32 56 2.795 0.657 1.607 - 2TET C33 57 3.145 0.738 1.687 - 2TET C34 58 3.244 0.722 1.780 - 2TET C35 59 3.030 0.599 2.078 - 2TET C36 60 2.919 0.652 2.148 - 2TET C37 61 2.889 0.604 2.275 - 2TET C38 62 2.948 0.492 2.325 - 2TET C39 63 3.053 0.426 2.258 - 2TET C40 64 3.091 0.487 2.137 - 2TET C41 65 3.127 0.317 2.322 - 2TET N2 66 3.260 0.295 2.274 - 2TET C42 67 3.061 0.181 2.308 - 2TET C43 68 3.315 0.740 2.126 - 2TET C44 69 3.421 0.751 2.221 - 2TET H20 70 3.653 0.581 2.024 - 2TET H21 71 3.482 0.599 1.864 - 2TET H22 72 2.868 0.650 1.858 - 2TET H23 73 2.807 0.554 1.641 - 2TET H24 74 2.756 0.659 1.504 - 2TET H25 75 2.728 0.714 1.672 - 2TET H26 76 3.181 0.768 1.589 - 2TET H27 77 3.343 0.747 1.745 - 2TET H28 78 2.863 0.729 2.099 - 2TET H29 79 2.811 0.654 2.331 - 2TET H30 80 2.918 0.455 2.422 - 2TET H31 81 3.171 0.440 2.081 - 2TET H32 82 3.127 0.339 2.430 - 2TET H33 83 3.274 0.220 2.205 - 2TET H34 84 3.041 0.146 2.207 - 2TET H35 85 2.963 0.183 2.355 - 2TET H36 86 3.123 0.107 2.359 - 2TET H37 87 3.218 0.775 2.157 - 2TET H38 88 3.406 0.819 2.304 - 3TET C45 89 3.373 0.368 2.305 - 3TET O5 90 3.361 0.469 2.375 - 3TET C46 91 3.497 0.353 2.224 - 3TET C47 92 3.625 0.381 2.287 - 3TET C48 93 3.751 0.366 2.217 - 3TET C49 94 3.749 0.315 2.086 - 3TET C50 95 3.880 0.301 2.013 - 3TET C51 96 3.903 0.184 1.932 - 3TET C52 97 4.029 0.176 1.869 - 3TET C53 98 4.119 0.283 1.859 - 3TET O6 99 4.250 0.281 1.805 - 3TET C54 100 4.286 0.154 1.741 - 3TET C55 101 4.092 0.392 1.933 - 3TET C56 102 3.979 0.398 2.011 - 3TET C57 103 3.824 0.062 1.923 - 3TET C58 104 3.761 0.022 1.795 - 3TET C59 105 3.670 -0.085 1.786 - 3TET C60 106 3.656 -0.162 1.903 - 3TET C61 107 3.713 -0.132 2.028 - 3TET C62 108 3.804 -0.016 2.037 - 3TET C63 109 3.681 -0.219 2.156 - 3TET N3 110 3.669 -0.126 2.263 - 3TET C64 111 3.800 -0.310 2.191 - 3TET C65 112 3.630 0.297 2.023 - 3TET C66 113 3.501 0.304 2.093 - 3TET H39 114 3.622 0.416 2.389 - 3TET H40 115 3.839 0.386 2.275 - 3TET H41 116 4.052 0.084 1.816 - 3TET H42 117 4.302 0.075 1.814 - 3TET H43 118 4.381 0.177 1.691 - 3TET H44 119 4.214 0.131 1.662 - 3TET H45 120 4.161 0.476 1.940 - 3TET H46 121 3.967 0.489 2.068 - 3TET H47 122 3.780 0.074 1.701 - 3TET H48 123 3.609 -0.107 1.699 - 3TET H49 124 3.591 -0.249 1.893 - 3TET H50 125 3.854 0.010 2.130 - 3TET H51 126 3.601 -0.290 2.138 - 3TET H52 127 3.751 -0.105 2.320 - 3TET H53 128 3.772 -0.389 2.261 - 3TET H54 129 3.885 -0.251 2.227 - 3TET H55 130 3.835 -0.360 2.100 - 3TET H56 131 3.643 0.263 1.921 - 3TET H57 132 3.409 0.272 2.045 - 4TET C67 133 3.555 -0.063 2.299 - 4TET O7 134 3.449 -0.101 2.251 - 4TET C68 135 3.561 0.021 2.420 - 4TET C69 136 3.449 0.029 2.505 - 4TET C70 137 3.458 0.113 2.614 - 4TET C71 138 3.567 0.191 2.646 - 4TET C72 139 3.566 0.290 2.753 - 4TET C73 140 3.668 0.335 2.842 - 4TET C74 141 3.644 0.433 2.934 - 4TET C75 142 3.522 0.503 2.951 - 4TET O8 143 3.507 0.594 3.052 - 4TET C76 144 3.369 0.620 3.086 - 4TET C77 145 3.423 0.474 2.854 - 4TET C78 146 3.444 0.370 2.758 - 4TET C79 147 3.799 0.267 2.847 - 4TET C80 148 3.809 0.128 2.850 - 4TET C81 149 3.933 0.068 2.858 - 4TET C82 150 4.048 0.142 2.862 - 4TET C83 151 4.051 0.279 2.856 - 4TET C84 152 3.921 0.338 2.845 - 4TET C85 153 4.184 0.347 2.867 - 4TET N4 154 4.208 0.385 3.009 - 4TET C86 155 4.198 0.473 2.785 - 4TET C87 156 3.678 0.185 2.558 - 4TET C88 157 3.678 0.095 2.440 - 4TET H58 158 3.361 -0.028 2.476 - 4TET H59 159 3.379 0.117 2.689 - 4TET H60 160 3.725 0.457 3.001 - 4TET H61 161 3.312 0.532 3.119 - 4TET H62 162 3.323 0.674 3.003 - 4TET H63 163 3.373 0.694 3.166 - 4TET H64 164 3.337 0.539 2.847 - 4TET H65 165 3.371 0.353 2.680 - 4TET H66 166 3.720 0.069 2.858 - 4TET H67 167 3.945 -0.040 2.865 - 4TET H68 168 4.139 0.083 2.862 - 4TET H69 169 3.904 0.445 2.834 - 4TET H70 170 4.262 0.275 2.839 - 4TET H71 171 4.133 0.429 3.061 - 4TET H72 172 4.178 0.453 2.679 - 4TET H73 173 4.303 0.506 2.785 - 4TET H74 174 4.134 0.557 2.812 - 4TET H75 175 3.761 0.253 2.574 - 4TET H76 176 3.767 0.099 2.379 - 5CAP C89 177 4.465 0.774 2.461 - 5CAP O9 178 4.375 0.887 2.481 - 5CAP H77 179 4.417 0.678 2.440 - 5CAP H78 180 4.534 0.760 2.545 - 5CAP H79 181 4.525 0.787 2.369 - 6CAP C90 182 4.396 0.541 3.399 - 6CAP C91 183 4.444 0.476 3.270 - 6CAP C92 184 4.530 0.360 3.303 - 6CAP C93 185 4.517 0.588 3.191 - 6CAP O10 186 4.324 0.439 3.196 - 6CAP C94 187 4.330 0.389 3.074 - 6CAP O11 188 4.429 0.343 3.013 - 6CAP H80 189 4.309 0.490 3.442 - 6CAP H81 190 4.362 0.643 3.385 - 6CAP H82 191 4.469 0.541 3.480 - 6CAP H83 192 4.615 0.383 3.368 - 6CAP H84 193 4.577 0.318 3.214 - 6CAP H85 194 4.465 0.277 3.332 - 6CAP H86 195 4.442 0.663 3.165 - 6CAP H87 196 4.597 0.633 3.251 - 6CAP H88 197 4.567 0.542 3.105 - 4.33375 4.33375 4.33375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124800.0 - 197 - 1TET C1 1 3.531 1.130 2.158 - 1TET O1 2 3.410 1.123 2.138 - 1TET C2 3 3.580 1.182 2.285 - 1TET C3 4 3.495 1.184 2.403 - 1TET C4 5 3.547 1.228 2.524 - 1TET C5 6 3.680 1.266 2.538 - 1TET C6 7 3.734 1.299 2.671 - 1TET C7 8 3.858 1.247 2.712 - 1TET C8 9 3.907 1.289 2.834 - 1TET C9 10 3.844 1.380 2.914 - 1TET O2 11 3.907 1.408 3.032 - 1TET C10 12 3.827 1.474 3.136 - 1TET C11 13 3.722 1.430 2.877 - 1TET C12 14 3.665 1.392 2.752 - 1TET C13 15 3.916 1.135 2.650 - 1TET C14 16 4.053 1.144 2.615 - 1TET C15 17 4.113 1.035 2.553 - 1TET C16 18 4.043 0.914 2.531 - 1TET C17 19 3.909 0.903 2.563 - 1TET C18 20 3.848 1.020 2.617 - 1TET C19 21 3.840 0.774 2.530 - 1TET N1 22 3.724 0.785 2.438 - 1TET C20 23 3.791 0.711 2.662 - 1TET C21 24 3.760 1.272 2.424 - 1TET C22 25 3.708 1.227 2.301 - 1TET H1 26 3.398 1.136 2.415 - 1TET H2 27 3.480 1.245 2.608 - 1TET H3 28 4.004 1.258 2.872 - 1TET H4 29 3.723 1.442 3.139 - 1TET H5 30 3.821 1.583 3.123 - 1TET H6 31 3.869 1.443 3.232 - 1TET H7 32 3.666 1.505 2.934 - 1TET H8 33 3.578 1.438 2.706 - 1TET H9 34 4.115 1.230 2.634 - 1TET H10 35 4.217 1.047 2.524 - 1TET H11 36 4.092 0.830 2.482 - 1TET H12 37 3.743 1.020 2.644 - 1TET H13 38 3.916 0.700 2.502 - 1TET H14 39 3.633 0.756 2.473 - 1TET H15 40 3.873 0.684 2.728 - 1TET H16 41 3.728 0.624 2.647 - 1TET H17 42 3.735 0.790 2.714 - 1TET H18 43 3.857 1.320 2.422 - 1TET H19 44 3.773 1.231 2.214 - 2TET C23 45 3.734 0.779 2.301 - 2TET O3 46 3.846 0.788 2.248 - 2TET C24 47 3.613 0.756 2.222 - 2TET C25 48 3.481 0.797 2.260 - 2TET C26 49 3.372 0.763 2.181 - 2TET C27 50 3.388 0.678 2.070 - 2TET C28 51 3.275 0.643 1.987 - 2TET C29 52 3.143 0.597 2.022 - 2TET C30 53 3.049 0.554 1.929 - 2TET C31 54 3.078 0.560 1.791 - 2TET O4 55 2.999 0.517 1.689 - 2TET C32 56 2.857 0.532 1.708 - 2TET C33 57 3.208 0.602 1.749 - 2TET C34 58 3.305 0.646 1.845 - 2TET C35 59 3.112 0.569 2.166 - 2TET C36 60 3.008 0.638 2.231 - 2TET C37 61 2.984 0.631 2.369 - 2TET C38 62 3.072 0.547 2.439 - 2TET C39 63 3.177 0.475 2.384 - 2TET C40 64 3.192 0.479 2.244 - 2TET C41 65 3.262 0.388 2.482 - 2TET N2 66 3.391 0.365 2.429 - 2TET C42 67 3.191 0.259 2.505 - 2TET C43 68 3.517 0.650 2.031 - 2TET C44 69 3.627 0.692 2.105 - 2TET H20 70 3.475 0.863 2.346 - 2TET H21 71 3.276 0.797 2.218 - 2TET H22 72 2.955 0.510 1.962 - 2TET H23 73 2.826 0.630 1.745 - 2TET H24 74 2.821 0.454 1.776 - 2TET H25 75 2.803 0.508 1.617 - 2TET H26 76 3.229 0.608 1.643 - 2TET H27 77 3.395 0.684 1.800 - 2TET H28 78 2.952 0.707 2.169 - 2TET H29 79 2.903 0.672 2.428 - 2TET H30 80 3.062 0.539 2.547 - 2TET H31 81 3.276 0.426 2.201 - 2TET H32 82 3.268 0.441 2.577 - 2TET H33 83 3.423 0.273 2.399 - 2TET H34 84 3.239 0.198 2.583 - 2TET H35 85 3.189 0.206 2.409 - 2TET H36 86 3.091 0.278 2.546 - 2TET H37 87 3.534 0.584 1.947 - 2TET H38 88 3.726 0.668 2.069 - 3TET C45 89 3.503 0.445 2.438 - 3TET O5 90 3.517 0.537 2.516 - 3TET C46 91 3.619 0.415 2.346 - 3TET C47 92 3.746 0.457 2.383 - 3TET C48 93 3.857 0.453 2.296 - 3TET C49 94 3.834 0.392 2.167 - 3TET C50 95 3.943 0.391 2.067 - 3TET C51 96 3.956 0.282 1.980 - 3TET C52 97 4.054 0.295 1.877 - 3TET C53 98 4.128 0.414 1.852 - 3TET O6 99 4.217 0.431 1.747 - 3TET C54 100 4.279 0.316 1.692 - 3TET C55 101 4.119 0.509 1.951 - 3TET C56 102 4.026 0.504 2.060 - 3TET C57 103 3.899 0.144 2.000 - 3TET C58 104 3.838 0.079 1.893 - 3TET C59 105 3.769 -0.035 1.911 - 3TET C60 106 3.756 -0.097 2.039 - 3TET C61 107 3.815 -0.036 2.147 - 3TET C62 108 3.882 0.085 2.131 - 3TET C63 109 3.810 -0.105 2.283 - 3TET N3 110 3.805 -0.016 2.397 - 3TET C64 111 3.928 -0.194 2.296 - 3TET C65 112 3.705 0.343 2.132 - 3TET C66 113 3.598 0.360 2.220 - 3TET H39 114 3.759 0.497 2.482 - 3TET H40 115 3.951 0.501 2.321 - 3TET H41 116 4.077 0.211 1.811 - 3TET H42 117 4.354 0.358 1.624 - 3TET H43 118 4.211 0.257 1.632 - 3TET H44 119 4.327 0.251 1.766 - 3TET H45 120 4.188 0.593 1.944 - 3TET H46 121 4.012 0.598 2.114 - 3TET H47 122 3.841 0.113 1.791 - 3TET H48 123 3.723 -0.093 1.832 - 3TET H49 124 3.688 -0.181 2.054 - 3TET H50 125 3.927 0.131 2.217 - 3TET H51 126 3.719 -0.167 2.288 - 3TET H52 127 3.882 -0.030 2.464 - 3TET H53 128 3.912 -0.264 2.379 - 3TET H54 129 4.021 -0.137 2.311 - 3TET H55 130 3.934 -0.245 2.200 - 3TET H56 131 3.679 0.306 2.033 - 3TET H57 132 3.501 0.322 2.187 - 4TET C67 133 3.684 0.030 2.445 - 4TET O7 134 3.585 -0.007 2.392 - 4TET C68 135 3.680 0.127 2.556 - 4TET C69 136 3.563 0.149 2.627 - 4TET C70 137 3.548 0.244 2.724 - 4TET C71 138 3.663 0.321 2.758 - 4TET C72 139 3.658 0.426 2.865 - 4TET C73 140 3.727 0.415 2.984 - 4TET C74 141 3.710 0.512 3.079 - 4TET C75 142 3.619 0.620 3.068 - 4TET O8 143 3.640 0.722 3.159 - 4TET C76 144 3.596 0.851 3.122 - 4TET C77 145 3.537 0.625 2.950 - 4TET C78 146 3.559 0.528 2.854 - 4TET C79 147 3.825 0.310 3.017 - 4TET C80 148 3.953 0.351 3.061 - 4TET C81 149 4.060 0.259 3.097 - 4TET C82 150 4.041 0.123 3.075 - 4TET C83 151 3.922 0.084 3.013 - 4TET C84 152 3.821 0.176 2.987 - 4TET C85 153 3.907 -0.060 2.964 - 4TET N4 154 3.897 -0.064 2.814 - 4TET C86 155 3.795 -0.128 3.031 - 4TET C87 156 3.783 0.294 2.690 - 4TET C88 157 3.790 0.199 2.590 - 4TET H58 158 3.476 0.090 2.597 - 4TET H59 159 3.457 0.275 2.775 - 4TET H60 160 3.758 0.520 3.176 - 4TET H61 161 3.651 0.929 3.174 - 4TET H62 162 3.488 0.862 3.137 - 4TET H63 163 3.613 0.877 3.017 - 4TET H64 164 3.463 0.704 2.938 - 4TET H65 165 3.496 0.529 2.765 - 4TET H66 166 3.983 0.455 3.076 - 4TET H67 167 4.154 0.299 3.133 - 4TET H68 168 4.116 0.049 3.096 - 4TET H69 169 3.734 0.135 2.935 - 4TET H70 170 3.997 -0.113 2.997 - 4TET H71 171 3.808 -0.052 2.765 - 4TET H72 172 3.706 -0.124 2.966 - 4TET H73 173 3.767 -0.075 3.123 - 4TET H74 174 3.819 -0.230 3.061 - 4TET H75 175 3.875 0.343 2.718 - 4TET H76 176 3.886 0.187 2.539 - 5CAP C89 177 3.581 1.037 1.943 - 5CAP O9 178 3.623 1.111 2.056 - 5CAP H77 179 3.659 1.047 1.867 - 5CAP H78 180 3.494 1.080 1.893 - 5CAP H79 181 3.575 0.930 1.965 - 6CAP C90 182 4.368 -0.103 2.789 - 6CAP C91 183 4.247 -0.081 2.695 - 6CAP C92 184 4.247 -0.191 2.585 - 6CAP C93 185 4.247 0.063 2.640 - 6CAP O10 186 4.133 -0.101 2.777 - 6CAP C94 187 4.006 -0.076 2.732 - 6CAP O11 188 3.964 -0.087 2.616 - 6CAP H80 189 4.376 -0.208 2.821 - 6CAP H81 190 4.365 -0.036 2.876 - 6CAP H82 191 4.460 -0.091 2.732 - 6CAP H83 192 4.336 -0.168 2.526 - 6CAP H84 193 4.158 -0.187 2.522 - 6CAP H85 194 4.257 -0.289 2.632 - 6CAP H86 195 4.350 0.083 2.612 - 6CAP H87 196 4.198 0.070 2.543 - 6CAP H88 197 4.205 0.130 2.717 - 4.32431 4.32431 4.32431 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 125000.0 - 197 - 1TET C1 1 3.601 1.071 2.079 - 1TET O1 2 3.480 1.051 2.063 - 1TET C2 3 3.643 1.137 2.207 - 1TET C3 4 3.537 1.188 2.290 - 1TET C4 5 3.567 1.253 2.410 - 1TET C5 6 3.701 1.279 2.441 - 1TET C6 7 3.734 1.360 2.559 - 1TET C7 8 3.834 1.317 2.655 - 1TET C8 9 3.868 1.398 2.766 - 1TET C9 10 3.795 1.516 2.792 - 1TET O2 11 3.836 1.592 2.902 - 1TET C10 12 3.736 1.663 2.962 - 1TET C11 13 3.704 1.559 2.697 - 1TET C12 14 3.663 1.473 2.591 - 1TET C13 15 3.890 1.182 2.649 - 1TET C14 16 4.032 1.173 2.652 - 1TET C15 17 4.091 1.048 2.646 - 1TET C16 18 4.014 0.930 2.633 - 1TET C17 19 3.871 0.935 2.641 - 1TET C18 20 3.810 1.060 2.649 - 1TET C19 21 3.797 0.799 2.615 - 1TET N1 22 3.685 0.823 2.526 - 1TET C20 23 3.752 0.736 2.751 - 1TET C21 24 3.807 1.239 2.356 - 1TET C22 25 3.773 1.169 2.242 - 1TET H1 26 3.433 1.182 2.262 - 1TET H2 27 3.488 1.287 2.476 - 1TET H3 28 3.940 1.363 2.838 - 1TET H4 29 3.666 1.604 3.021 - 1TET H5 30 3.679 1.724 2.891 - 1TET H6 31 3.781 1.737 3.028 - 1TET H7 32 3.646 1.651 2.702 - 1TET H8 33 3.583 1.505 2.523 - 1TET H9 34 4.099 1.256 2.668 - 1TET H10 35 4.199 1.041 2.642 - 1TET H11 36 4.066 0.835 2.626 - 1TET H12 37 3.701 1.067 2.651 - 1TET H13 38 3.859 0.718 2.575 - 1TET H14 39 3.589 0.809 2.559 - 1TET H15 40 3.692 0.645 2.750 - 1TET H16 41 3.679 0.799 2.803 - 1TET H17 42 3.837 0.712 2.816 - 1TET H18 43 3.911 1.257 2.382 - 1TET H19 44 3.852 1.121 2.186 - 2TET C23 45 3.700 0.799 2.390 - 2TET O3 46 3.812 0.775 2.349 - 2TET C24 47 3.588 0.776 2.299 - 2TET C25 48 3.457 0.824 2.331 - 2TET C26 49 3.344 0.801 2.250 - 2TET C27 50 3.360 0.724 2.133 - 2TET C28 51 3.247 0.707 2.040 - 2TET C29 52 3.115 0.664 2.078 - 2TET C30 53 3.016 0.652 1.976 - 2TET C31 54 3.031 0.693 1.844 - 2TET O4 55 2.924 0.674 1.763 - 2TET C32 56 2.942 0.711 1.627 - 2TET C33 57 3.158 0.739 1.810 - 2TET C34 58 3.266 0.736 1.901 - 2TET C35 59 3.078 0.613 2.214 - 2TET C36 60 2.972 0.669 2.287 - 2TET C37 61 2.945 0.628 2.418 - 2TET C38 62 3.021 0.524 2.475 - 2TET C39 63 3.134 0.478 2.406 - 2TET C40 64 3.158 0.515 2.273 - 2TET C41 65 3.217 0.369 2.480 - 2TET N2 66 3.341 0.342 2.415 - 2TET C42 67 3.136 0.242 2.479 - 2TET C43 68 3.489 0.676 2.101 - 2TET C44 69 3.604 0.705 2.182 - 2TET H20 70 3.447 0.879 2.425 - 2TET H21 71 3.250 0.841 2.285 - 2TET H22 72 2.921 0.605 2.002 - 2TET H23 73 2.968 0.817 1.617 - 2TET H24 74 2.850 0.693 1.572 - 2TET H25 75 3.029 0.659 1.586 - 2TET H26 76 3.182 0.760 1.706 - 2TET H27 77 3.366 0.757 1.864 - 2TET H28 78 2.920 0.753 2.243 - 2TET H29 79 2.856 0.662 2.469 - 2TET H30 80 2.991 0.481 2.570 - 2TET H31 81 3.246 0.480 2.221 - 2TET H32 82 3.232 0.409 2.581 - 2TET H33 83 3.341 0.281 2.334 - 2TET H34 84 3.196 0.157 2.514 - 2TET H35 85 3.102 0.220 2.377 - 2TET H36 86 3.041 0.248 2.534 - 2TET H37 87 3.504 0.620 2.008 - 2TET H38 88 3.704 0.675 2.152 - 3TET C45 89 3.459 0.413 2.429 - 3TET O5 90 3.463 0.508 2.506 - 3TET C46 91 3.584 0.389 2.354 - 3TET C47 92 3.706 0.445 2.394 - 3TET C48 93 3.824 0.419 2.317 - 3TET C49 94 3.826 0.345 2.205 - 3TET C50 95 3.947 0.335 2.124 - 3TET C51 96 3.979 0.219 2.041 - 3TET C52 97 4.098 0.233 1.966 - 3TET C53 98 4.180 0.343 1.960 - 3TET O6 99 4.295 0.337 1.879 - 3TET C54 100 4.408 0.428 1.889 - 3TET C55 101 4.150 0.452 2.037 - 3TET C56 102 4.040 0.447 2.119 - 3TET C57 103 3.913 0.091 2.053 - 3TET C58 104 3.875 0.025 1.933 - 3TET C59 105 3.811 -0.097 1.936 - 3TET C60 106 3.808 -0.172 2.056 - 3TET C61 107 3.858 -0.113 2.177 - 3TET C62 108 3.905 0.014 2.172 - 3TET C63 109 3.846 -0.191 2.303 - 3TET N3 110 3.816 -0.099 2.414 - 3TET C64 111 3.975 -0.266 2.330 - 3TET C65 112 3.704 0.287 2.162 - 3TET C66 113 3.585 0.306 2.236 - 3TET H39 114 3.712 0.506 2.485 - 3TET H40 115 3.909 0.465 2.367 - 3TET H41 116 4.124 0.151 1.900 - 3TET H42 117 4.446 0.427 1.991 - 3TET H43 118 4.379 0.529 1.857 - 3TET H44 119 4.487 0.398 1.818 - 3TET H45 120 4.215 0.539 2.032 - 3TET H46 121 4.014 0.537 2.175 - 3TET H47 122 3.892 0.069 1.836 - 3TET H48 123 3.773 -0.136 1.842 - 3TET H49 124 3.773 -0.274 2.060 - 3TET H50 125 3.941 0.072 2.256 - 3TET H51 126 3.761 -0.258 2.294 - 3TET H52 127 3.893 -0.072 2.472 - 3TET H53 128 3.958 -0.338 2.410 - 3TET H54 129 4.051 -0.196 2.367 - 3TET H55 130 3.990 -0.315 2.233 - 3TET H56 131 3.693 0.222 2.077 - 3TET H57 132 3.491 0.261 2.206 - 4TET C67 133 3.691 -0.058 2.447 - 4TET O7 134 3.595 -0.106 2.388 - 4TET C68 135 3.662 0.052 2.544 - 4TET C69 136 3.540 0.062 2.610 - 4TET C70 137 3.518 0.161 2.708 - 4TET C71 138 3.619 0.252 2.741 - 4TET C72 139 3.605 0.357 2.845 - 4TET C73 140 3.706 0.399 2.931 - 4TET C74 141 3.670 0.497 3.024 - 4TET C75 142 3.545 0.546 3.035 - 4TET O8 143 3.529 0.643 3.131 - 4TET C76 144 3.401 0.709 3.139 - 4TET C77 145 3.446 0.495 2.953 - 4TET C78 146 3.480 0.413 2.851 - 4TET C79 147 3.842 0.342 2.936 - 4TET C80 148 3.962 0.418 2.929 - 4TET C81 149 4.088 0.366 2.941 - 4TET C82 150 4.097 0.231 2.951 - 4TET C83 151 3.984 0.140 2.961 - 4TET C84 152 3.857 0.197 2.947 - 4TET C85 153 4.001 -0.006 2.945 - 4TET N4 154 3.970 -0.044 2.807 - 4TET C86 155 3.900 -0.087 3.034 - 4TET C87 156 3.738 0.243 2.666 - 4TET C88 157 3.770 0.141 2.578 - 4TET H58 158 3.463 -0.008 2.578 - 4TET H59 159 3.419 0.178 2.747 - 4TET H60 160 3.750 0.532 3.088 - 4TET H61 161 3.328 0.628 3.159 - 4TET H62 162 3.377 0.764 3.049 - 4TET H63 163 3.388 0.782 3.219 - 4TET H64 164 3.340 0.520 2.953 - 4TET H65 165 3.407 0.389 2.774 - 4TET H66 166 3.954 0.526 2.913 - 4TET H67 167 4.182 0.419 2.929 - 4TET H68 168 4.196 0.185 2.959 - 4TET H69 169 3.770 0.134 2.947 - 4TET H70 170 4.102 -0.034 2.978 - 4TET H71 171 3.875 -0.072 2.783 - 4TET H72 172 3.800 -0.099 2.992 - 4TET H73 173 3.891 -0.040 3.133 - 4TET H74 174 3.946 -0.184 3.055 - 4TET H75 175 3.822 0.310 2.676 - 4TET H76 176 3.868 0.142 2.532 - 5CAP C89 177 3.648 0.941 1.898 - 5CAP O9 178 3.698 1.037 1.994 - 5CAP H77 179 3.573 0.989 1.835 - 5CAP H78 180 3.605 0.860 1.958 - 5CAP H79 181 3.732 0.908 1.836 - 6CAP C90 182 4.425 -0.060 2.757 - 6CAP C91 183 4.306 -0.106 2.676 - 6CAP C92 184 4.298 -0.261 2.667 - 6CAP C93 185 4.320 -0.058 2.527 - 6CAP O10 186 4.198 -0.058 2.751 - 6CAP C94 187 4.072 -0.068 2.716 - 6CAP O11 188 4.031 -0.080 2.604 - 6CAP H80 189 4.440 -0.117 2.849 - 6CAP H81 190 4.421 0.048 2.780 - 6CAP H82 191 4.520 -0.069 2.705 - 6CAP H83 192 4.213 -0.298 2.609 - 6CAP H84 193 4.291 -0.306 2.766 - 6CAP H85 194 4.396 -0.289 2.628 - 6CAP H86 195 4.282 0.043 2.515 - 6CAP H87 196 4.425 -0.077 2.504 - 6CAP H88 197 4.263 -0.118 2.455 - 4.31570 4.31570 4.31570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 125400.0 - 197 - 1TET C1 1 3.717 0.990 1.978 - 1TET O1 2 3.824 0.947 1.934 - 1TET C2 3 3.712 1.067 2.105 - 1TET C3 4 3.587 1.099 2.165 - 1TET C4 5 3.580 1.167 2.283 - 1TET C5 6 3.696 1.198 2.356 - 1TET C6 7 3.682 1.278 2.480 - 1TET C7 8 3.758 1.256 2.596 - 1TET C8 9 3.750 1.348 2.701 - 1TET C9 10 3.668 1.462 2.692 - 1TET O2 11 3.668 1.554 2.790 - 1TET C10 12 3.547 1.631 2.824 - 1TET C11 13 3.597 1.482 2.574 - 1TET C12 14 3.599 1.390 2.470 - 1TET C13 15 3.852 1.135 2.616 - 1TET C14 16 3.984 1.157 2.655 - 1TET C15 17 4.060 1.048 2.678 - 1TET C16 18 4.019 0.918 2.653 - 1TET C17 19 3.890 0.889 2.604 - 1TET C18 20 3.810 1.005 2.579 - 1TET C19 21 3.849 0.750 2.575 - 1TET N1 22 3.731 0.741 2.487 - 1TET C20 23 3.814 0.683 2.704 - 1TET C21 24 3.824 1.163 2.300 - 1TET C22 25 3.830 1.097 2.177 - 1TET H1 26 3.496 1.074 2.109 - 1TET H2 27 3.482 1.185 2.327 - 1TET H3 28 3.806 1.337 2.794 - 1TET H4 29 3.564 1.706 2.901 - 1TET H5 30 3.468 1.560 2.851 - 1TET H6 31 3.515 1.698 2.743 - 1TET H7 32 3.547 1.577 2.561 - 1TET H8 33 3.541 1.405 2.380 - 1TET H9 34 4.024 1.252 2.691 - 1TET H10 35 4.159 1.053 2.723 - 1TET H11 36 4.079 0.835 2.688 - 1TET H12 37 3.708 0.992 2.545 - 1TET H13 38 3.931 0.701 2.523 - 1TET H14 39 3.647 0.698 2.523 - 1TET H15 40 3.779 0.583 2.678 - 1TET H16 41 3.738 0.736 2.762 - 1TET H17 42 3.902 0.661 2.766 - 1TET H18 43 3.913 1.175 2.362 - 1TET H19 44 3.924 1.064 2.136 - 2TET C23 45 3.738 0.755 2.347 - 2TET O3 46 3.841 0.772 2.283 - 2TET C24 47 3.608 0.755 2.278 - 2TET C25 48 3.601 0.713 2.143 - 2TET C26 49 3.478 0.715 2.082 - 2TET C27 50 3.358 0.752 2.145 - 2TET C28 51 3.234 0.759 2.059 - 2TET C29 52 3.114 0.696 2.091 - 2TET C30 53 3.007 0.706 1.995 - 2TET C31 54 3.024 0.767 1.871 - 2TET O4 55 2.938 0.757 1.760 - 2TET C32 56 2.835 0.660 1.757 - 2TET C33 57 3.139 0.838 1.845 - 2TET C34 58 3.242 0.837 1.947 - 2TET C35 59 3.095 0.621 2.218 - 2TET C36 60 2.985 0.650 2.296 - 2TET C37 61 2.962 0.582 2.414 - 2TET C38 62 3.056 0.497 2.466 - 2TET C39 63 3.166 0.459 2.389 - 2TET C40 64 3.186 0.524 2.267 - 2TET C41 65 3.263 0.357 2.447 - 2TET N2 66 3.394 0.358 2.375 - 2TET C42 67 3.204 0.215 2.453 - 2TET C43 68 3.368 0.801 2.276 - 2TET C44 69 3.486 0.800 2.340 - 2TET H20 70 3.689 0.675 2.092 - 2TET H21 71 3.482 0.689 1.976 - 2TET H22 72 2.913 0.654 2.009 - 2TET H23 73 2.750 0.698 1.814 - 2TET H24 74 2.878 0.568 1.797 - 2TET H25 75 2.800 0.641 1.654 - 2TET H26 76 3.147 0.885 1.747 - 2TET H27 77 3.335 0.888 1.926 - 2TET H28 78 2.906 0.719 2.271 - 2TET H29 79 2.873 0.608 2.472 - 2TET H30 80 3.041 0.435 2.554 - 2TET H31 81 3.272 0.501 2.204 - 2TET H32 82 3.283 0.386 2.551 - 2TET H33 83 3.408 0.287 2.303 - 2TET H34 84 3.128 0.214 2.531 - 2TET H35 85 3.281 0.145 2.487 - 2TET H36 86 3.178 0.177 2.354 - 2TET H37 87 3.277 0.835 2.324 - 2TET H38 88 3.489 0.848 2.437 - 3TET C45 89 3.506 0.438 2.404 - 3TET O5 90 3.504 0.524 2.490 - 3TET C46 91 3.627 0.414 2.323 - 3TET C47 92 3.752 0.428 2.384 - 3TET C48 93 3.870 0.416 2.310 - 3TET C49 94 3.868 0.400 2.167 - 3TET C50 95 3.993 0.397 2.092 - 3TET C51 96 4.052 0.284 2.026 - 3TET C52 97 4.172 0.300 1.958 - 3TET C53 98 4.236 0.423 1.952 - 3TET O6 99 4.360 0.429 1.885 - 3TET C54 100 4.403 0.562 1.842 - 3TET C55 101 4.178 0.532 2.018 - 3TET C56 102 4.056 0.518 2.086 - 3TET C57 103 3.992 0.154 2.026 - 3TET C58 104 3.978 0.075 1.910 - 3TET C59 105 3.914 -0.047 1.912 - 3TET C60 106 3.871 -0.104 2.036 - 3TET C61 107 3.893 -0.030 2.154 - 3TET C62 108 3.950 0.096 2.148 - 3TET C63 109 3.839 -0.086 2.283 - 3TET N3 110 3.835 0.010 2.396 - 3TET C64 111 3.917 -0.206 2.330 - 3TET C65 112 3.741 0.379 2.103 - 3TET C66 113 3.625 0.400 2.181 - 3TET H39 114 3.764 0.444 2.491 - 3TET H40 115 3.969 0.422 2.356 - 3TET H41 116 4.226 0.215 1.916 - 3TET H42 117 4.324 0.610 1.784 - 3TET H43 118 4.485 0.560 1.769 - 3TET H44 119 4.444 0.623 1.923 - 3TET H45 120 4.222 0.631 2.014 - 3TET H46 121 4.015 0.605 2.137 - 3TET H47 122 3.994 0.107 1.808 - 3TET H48 123 3.901 -0.097 1.816 - 3TET H49 124 3.834 -0.207 2.044 - 3TET H50 125 3.952 0.161 2.236 - 3TET H51 126 3.737 -0.122 2.271 - 3TET H52 127 3.916 0.010 2.460 - 3TET H53 128 3.941 -0.268 2.243 - 3TET H54 129 3.862 -0.266 2.403 - 3TET H55 130 4.014 -0.179 2.374 - 3TET H56 131 3.727 0.361 1.996 - 3TET H57 132 3.529 0.397 2.132 - 4TET C67 133 3.726 0.082 2.434 - 4TET O7 134 3.627 0.075 2.369 - 4TET C68 135 3.719 0.164 2.565 - 4TET C69 136 3.592 0.183 2.627 - 4TET C70 137 3.580 0.259 2.743 - 4TET C71 138 3.695 0.320 2.801 - 4TET C72 139 3.685 0.402 2.922 - 4TET C73 140 3.747 0.379 3.046 - 4TET C74 141 3.730 0.469 3.146 - 4TET C75 142 3.638 0.578 3.136 - 4TET O8 143 3.625 0.660 3.247 - 4TET C76 144 3.493 0.714 3.281 - 4TET C77 145 3.562 0.589 3.019 - 4TET C78 146 3.587 0.502 2.914 - 4TET C79 147 3.833 0.265 3.062 - 4TET C80 148 3.960 0.274 3.119 - 4TET C81 149 4.050 0.168 3.133 - 4TET C82 150 4.015 0.042 3.075 - 4TET C83 151 3.886 0.026 3.014 - 4TET C84 152 3.794 0.133 3.017 - 4TET C85 153 3.862 -0.107 2.944 - 4TET N4 154 3.871 -0.088 2.798 - 4TET C86 155 3.724 -0.169 2.977 - 4TET C87 156 3.817 0.290 2.743 - 4TET C88 157 3.834 0.212 2.626 - 4TET H58 158 3.502 0.148 2.577 - 4TET H59 159 3.478 0.269 2.778 - 4TET H60 160 3.790 0.455 3.236 - 4TET H61 161 3.506 0.786 3.363 - 4TET H62 162 3.428 0.631 3.310 - 4TET H63 163 3.452 0.769 3.197 - 4TET H64 164 3.490 0.669 3.008 - 4TET H65 165 3.531 0.513 2.822 - 4TET H66 166 3.984 0.373 3.159 - 4TET H67 167 4.139 0.186 3.192 - 4TET H68 168 4.090 -0.036 3.075 - 4TET H69 169 3.689 0.123 2.988 - 4TET H70 170 3.933 -0.185 2.972 - 4TET H71 171 3.815 -0.011 2.759 - 4TET H72 172 3.648 -0.121 2.915 - 4TET H73 173 3.699 -0.161 3.083 - 4TET H74 174 3.723 -0.275 2.950 - 4TET H75 175 3.905 0.332 2.791 - 4TET H76 176 3.931 0.199 2.580 - 5CAP C89 177 3.605 0.936 1.770 - 5CAP O9 178 3.599 0.985 1.909 - 5CAP H77 179 3.507 0.946 1.721 - 5CAP H78 180 3.635 0.831 1.767 - 5CAP H79 181 3.674 1.001 1.714 - 6CAP C90 182 4.316 -0.215 2.869 - 6CAP C91 183 4.236 -0.141 2.761 - 6CAP C92 184 4.240 -0.225 2.633 - 6CAP C93 185 4.283 0.006 2.736 - 6CAP O10 186 4.099 -0.144 2.815 - 6CAP C94 187 3.995 -0.098 2.741 - 6CAP O11 188 4.006 -0.048 2.630 - 6CAP H80 189 4.326 -0.157 2.961 - 6CAP H81 190 4.421 -0.229 2.842 - 6CAP H82 191 4.276 -0.313 2.895 - 6CAP H83 192 4.343 -0.252 2.605 - 6CAP H84 193 4.203 -0.168 2.547 - 6CAP H85 194 4.186 -0.318 2.651 - 6CAP H86 195 4.217 0.053 2.662 - 6CAP H87 196 4.273 0.064 2.829 - 6CAP H88 197 4.390 0.014 2.715 - 4.33469 4.33469 4.33469 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126400.0 - 197 - 1TET C1 1 4.054 1.313 2.072 - 1TET O1 2 4.107 1.414 2.018 - 1TET C2 3 3.956 1.328 2.187 - 1TET C3 4 3.890 1.213 2.236 - 1TET C4 5 3.796 1.229 2.342 - 1TET C5 6 3.779 1.352 2.401 - 1TET C6 7 3.670 1.374 2.503 - 1TET C7 8 3.638 1.281 2.605 - 1TET C8 9 3.519 1.291 2.675 - 1TET C9 10 3.437 1.403 2.666 - 1TET O2 11 3.322 1.403 2.742 - 1TET C10 12 3.195 1.402 2.671 - 1TET C11 13 3.467 1.502 2.579 - 1TET C12 14 3.580 1.484 2.493 - 1TET C13 15 3.728 1.172 2.641 - 1TET C14 16 3.863 1.199 2.676 - 1TET C15 17 3.949 1.093 2.702 - 1TET C16 18 3.906 0.960 2.696 - 1TET C17 19 3.776 0.931 2.654 - 1TET C18 20 3.686 1.034 2.631 - 1TET C19 21 3.745 0.784 2.639 - 1TET N1 22 3.655 0.756 2.532 - 1TET C20 23 3.664 0.730 2.756 - 1TET C21 24 3.851 1.465 2.356 - 1TET C22 25 3.943 1.450 2.254 - 1TET H1 26 3.908 1.113 2.201 - 1TET H2 27 3.745 1.141 2.378 - 1TET H3 28 3.495 1.209 2.742 - 1TET H4 29 3.112 1.393 2.742 - 1TET H5 30 3.195 1.322 2.597 - 1TET H6 31 3.192 1.501 2.624 - 1TET H7 32 3.403 1.589 2.567 - 1TET H8 33 3.596 1.552 2.411 - 1TET H9 34 3.902 1.300 2.685 - 1TET H10 35 4.048 1.117 2.739 - 1TET H11 36 3.980 0.881 2.708 - 1TET H12 37 3.586 1.016 2.593 - 1TET H13 38 3.836 0.723 2.633 - 1TET H14 39 3.557 0.761 2.562 - 1TET H15 40 3.569 0.781 2.771 - 1TET H16 41 3.729 0.740 2.844 - 1TET H17 42 3.643 0.623 2.749 - 1TET H18 43 3.839 1.565 2.398 - 1TET H19 44 3.995 1.539 2.221 - 2TET C23 45 3.687 0.750 2.401 - 2TET O3 46 3.805 0.752 2.371 - 2TET C24 47 3.580 0.749 2.301 - 2TET C25 48 3.607 0.715 2.166 - 2TET C26 49 3.507 0.709 2.070 - 2TET C27 50 3.375 0.738 2.104 - 2TET C28 51 3.267 0.737 1.993 - 2TET C29 52 3.132 0.682 2.017 - 2TET C30 53 3.042 0.689 1.911 - 2TET C31 54 3.068 0.740 1.792 - 2TET O4 55 2.972 0.729 1.693 - 2TET C32 56 2.998 0.773 1.559 - 2TET C33 57 3.193 0.798 1.773 - 2TET C34 58 3.294 0.802 1.871 - 2TET C35 59 3.087 0.618 2.148 - 2TET C36 60 2.971 0.649 2.211 - 2TET C37 61 2.930 0.586 2.331 - 2TET C38 62 3.010 0.483 2.391 - 2TET C39 63 3.131 0.446 2.328 - 2TET C40 64 3.163 0.514 2.203 - 2TET C41 65 3.217 0.338 2.395 - 2TET N2 66 3.356 0.346 2.353 - 2TET C42 67 3.159 0.196 2.363 - 2TET C43 68 3.344 0.769 2.232 - 2TET C44 69 3.441 0.768 2.333 - 2TET H20 70 3.708 0.696 2.131 - 2TET H21 71 3.529 0.693 1.965 - 2TET H22 72 2.941 0.655 1.929 - 2TET H23 73 2.929 0.855 1.536 - 2TET H24 74 2.971 0.689 1.495 - 2TET H25 75 3.099 0.808 1.533 - 2TET H26 76 3.215 0.860 1.687 - 2TET H27 77 3.380 0.862 1.844 - 2TET H28 78 2.904 0.726 2.176 - 2TET H29 79 2.840 0.622 2.382 - 2TET H30 80 2.985 0.438 2.487 - 2TET H31 81 3.250 0.480 2.147 - 2TET H32 82 3.206 0.346 2.503 - 2TET H33 83 3.380 0.311 2.261 - 2TET H34 84 3.062 0.180 2.410 - 2TET H35 85 3.225 0.116 2.397 - 2TET H36 86 3.151 0.187 2.253 - 2TET H37 87 3.246 0.791 2.271 - 2TET H38 88 3.404 0.786 2.433 - 3TET C45 89 3.460 0.395 2.424 - 3TET O5 90 3.436 0.442 2.536 - 3TET C46 91 3.595 0.392 2.366 - 3TET C47 92 3.713 0.427 2.438 - 3TET C48 93 3.835 0.417 2.379 - 3TET C49 94 3.855 0.394 2.246 - 3TET C50 95 3.986 0.413 2.189 - 3TET C51 96 4.052 0.312 2.114 - 3TET C52 97 4.178 0.337 2.064 - 3TET C53 98 4.246 0.457 2.089 - 3TET O6 99 4.373 0.469 2.037 - 3TET C54 100 4.410 0.598 2.007 - 3TET C55 101 4.183 0.552 2.167 - 3TET C56 102 4.057 0.532 2.222 - 3TET C57 103 3.986 0.189 2.068 - 3TET C58 104 3.967 0.164 1.934 - 3TET C59 105 3.905 0.044 1.898 - 3TET C60 106 3.864 -0.049 1.997 - 3TET C61 107 3.883 -0.016 2.133 - 3TET C62 108 3.947 0.099 2.164 - 3TET C63 109 3.833 -0.111 2.249 - 3TET N3 110 3.809 -0.036 2.368 - 3TET C64 111 3.940 -0.213 2.283 - 3TET C65 112 3.739 0.364 2.169 - 3TET C66 113 3.610 0.360 2.228 - 3TET H39 114 3.702 0.449 2.544 - 3TET H40 115 3.919 0.425 2.447 - 3TET H41 116 4.230 0.260 2.007 - 3TET H42 117 4.328 0.652 1.959 - 3TET H43 118 4.496 0.589 1.939 - 3TET H44 119 4.443 0.652 2.097 - 3TET H45 120 4.241 0.640 2.190 - 3TET H46 121 4.014 0.616 2.278 - 3TET H47 122 3.996 0.242 1.865 - 3TET H48 123 3.881 0.019 1.795 - 3TET H49 124 3.806 -0.136 1.969 - 3TET H50 125 3.951 0.132 2.268 - 3TET H51 126 3.747 -0.167 2.210 - 3TET H52 127 3.883 -0.039 2.439 - 3TET H53 128 3.963 -0.276 2.196 - 3TET H54 129 3.904 -0.280 2.362 - 3TET H55 130 4.033 -0.166 2.315 - 3TET H56 131 3.743 0.347 2.063 - 3TET H57 132 3.531 0.332 2.160 - 4TET C67 133 3.690 0.023 2.409 - 4TET O7 134 3.589 0.016 2.344 - 4TET C68 135 3.684 0.088 2.539 - 4TET C69 136 3.561 0.108 2.602 - 4TET C70 137 3.551 0.169 2.728 - 4TET C71 138 3.673 0.207 2.799 - 4TET C72 139 3.665 0.287 2.920 - 4TET C73 140 3.735 0.266 3.037 - 4TET C74 141 3.711 0.349 3.150 - 4TET C75 142 3.633 0.462 3.137 - 4TET O8 143 3.635 0.535 3.250 - 4TET C76 144 3.616 0.676 3.235 - 4TET C77 145 3.569 0.490 3.015 - 4TET C78 146 3.588 0.402 2.907 - 4TET C79 147 3.836 0.158 3.058 - 4TET C80 148 3.957 0.182 3.114 - 4TET C81 149 4.056 0.086 3.121 - 4TET C82 150 4.034 -0.046 3.074 - 4TET C83 151 3.905 -0.073 3.020 - 4TET C84 152 3.807 0.026 3.022 - 4TET C85 153 3.883 -0.214 2.965 - 4TET N4 154 3.869 -0.199 2.820 - 4TET C86 155 3.755 -0.280 3.030 - 4TET C87 156 3.797 0.187 2.735 - 4TET C88 157 3.802 0.130 2.607 - 4TET H58 158 3.465 0.077 2.563 - 4TET H59 159 3.454 0.195 2.769 - 4TET H60 160 3.760 0.330 3.244 - 4TET H61 161 3.658 0.719 3.144 - 4TET H62 162 3.671 0.722 3.317 - 4TET H63 163 3.508 0.687 3.243 - 4TET H64 164 3.497 0.570 2.999 - 4TET H65 165 3.546 0.425 2.809 - 4TET H66 166 3.974 0.286 3.141 - 4TET H67 167 4.156 0.106 3.157 - 4TET H68 168 4.113 -0.119 3.082 - 4TET H69 169 3.714 -0.001 2.972 - 4TET H70 170 3.970 -0.276 2.990 - 4TET H71 171 3.776 -0.181 2.780 - 4TET H72 172 3.760 -0.273 3.139 - 4TET H73 173 3.754 -0.384 2.998 - 4TET H74 174 3.667 -0.232 2.987 - 4TET H75 175 3.887 0.214 2.789 - 4TET H76 176 3.899 0.103 2.568 - 5CAP C89 177 4.162 1.163 1.928 - 5CAP O9 178 4.058 1.188 2.017 - 5CAP H77 179 4.158 1.065 1.880 - 5CAP H78 180 4.252 1.168 1.989 - 5CAP H79 181 4.168 1.238 1.848 - 6CAP C90 182 4.253 -0.242 2.580 - 6CAP C91 183 4.209 -0.162 2.703 - 6CAP C92 184 4.199 -0.004 2.678 - 6CAP C93 185 4.318 -0.174 2.808 - 6CAP O10 186 4.094 -0.221 2.764 - 6CAP C94 187 3.967 -0.194 2.728 - 6CAP O11 188 3.930 -0.166 2.619 - 6CAP H80 189 4.267 -0.344 2.619 - 6CAP H81 190 4.335 -0.196 2.525 - 6CAP H82 191 4.166 -0.242 2.514 - 6CAP H83 192 4.127 0.018 2.600 - 6CAP H84 193 4.293 0.038 2.643 - 6CAP H85 194 4.161 0.038 2.772 - 6CAP H86 195 4.412 -0.137 2.766 - 6CAP H87 196 4.293 -0.117 2.898 - 6CAP H88 197 4.334 -0.278 2.839 - 4.32665 4.32665 4.32665 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126600.0 - 197 - 1TET C1 1 3.782 0.975 2.031 - 1TET O1 2 3.698 0.949 1.950 - 1TET C2 3 3.747 1.063 2.143 - 1TET C3 4 3.611 1.095 2.162 - 1TET C4 5 3.578 1.157 2.280 - 1TET C5 6 3.676 1.207 2.367 - 1TET C6 7 3.642 1.307 2.470 - 1TET C7 8 3.679 1.303 2.608 - 1TET C8 9 3.629 1.402 2.692 - 1TET C9 10 3.549 1.505 2.648 - 1TET O2 11 3.505 1.597 2.744 - 1TET C10 12 3.392 1.682 2.708 - 1TET C11 13 3.513 1.517 2.510 - 1TET C12 14 3.563 1.418 2.426 - 1TET C13 15 3.759 1.188 2.670 - 1TET C14 16 3.864 1.219 2.760 - 1TET C15 17 3.934 1.117 2.821 - 1TET C16 18 3.906 0.984 2.792 - 1TET C17 19 3.808 0.950 2.696 - 1TET C18 20 3.735 1.050 2.635 - 1TET C19 21 3.804 0.805 2.644 - 1TET N1 22 3.703 0.781 2.544 - 1TET C20 23 3.773 0.720 2.770 - 1TET C21 24 3.810 1.166 2.356 - 1TET C22 25 3.846 1.094 2.239 - 1TET H1 26 3.535 1.071 2.090 - 1TET H2 27 3.474 1.179 2.303 - 1TET H3 28 3.654 1.394 2.797 - 1TET H4 29 3.307 1.622 2.677 - 1TET H5 30 3.426 1.750 2.629 - 1TET H6 31 3.364 1.746 2.792 - 1TET H7 32 3.451 1.597 2.474 - 1TET H8 33 3.531 1.430 2.323 - 1TET H9 34 3.890 1.319 2.790 - 1TET H10 35 4.018 1.144 2.885 - 1TET H11 36 3.973 0.914 2.842 - 1TET H12 37 3.658 1.029 2.562 - 1TET H13 38 3.904 0.786 2.605 - 1TET H14 39 3.611 0.746 2.573 - 1TET H15 40 3.864 0.694 2.825 - 1TET H16 41 3.730 0.623 2.742 - 1TET H17 42 3.700 0.765 2.837 - 1TET H18 43 3.880 1.194 2.433 - 1TET H19 44 3.945 1.051 2.230 - 2TET C23 45 3.734 0.775 2.409 - 2TET O3 46 3.852 0.775 2.378 - 2TET C24 47 3.621 0.763 2.314 - 2TET C25 48 3.498 0.814 2.340 - 2TET C26 49 3.394 0.809 2.247 - 2TET C27 50 3.410 0.738 2.128 - 2TET C28 51 3.299 0.730 2.027 - 2TET C29 52 3.163 0.689 2.053 - 2TET C30 53 3.068 0.702 1.953 - 2TET C31 54 3.096 0.748 1.820 - 2TET O4 55 2.986 0.759 1.736 - 2TET C32 56 3.013 0.740 1.596 - 2TET C33 57 3.230 0.777 1.793 - 2TET C34 58 3.328 0.769 1.898 - 2TET C35 59 3.117 0.632 2.183 - 2TET C36 60 3.003 0.680 2.248 - 2TET C37 61 2.958 0.623 2.371 - 2TET C38 62 3.041 0.519 2.434 - 2TET C39 63 3.159 0.480 2.368 - 2TET C40 64 3.197 0.539 2.244 - 2TET C41 65 3.244 0.379 2.443 - 2TET N2 66 3.377 0.364 2.391 - 2TET C42 67 3.189 0.235 2.454 - 2TET C43 68 3.535 0.684 2.101 - 2TET C44 69 3.641 0.702 2.188 - 2TET H20 70 3.484 0.871 2.432 - 2TET H21 71 3.302 0.855 2.282 - 2TET H22 72 2.963 0.682 1.971 - 2TET H23 73 3.037 0.837 1.552 - 2TET H24 74 2.925 0.699 1.546 - 2TET H25 75 3.094 0.667 1.577 - 2TET H26 76 3.258 0.816 1.695 - 2TET H27 77 3.430 0.796 1.873 - 2TET H28 78 2.938 0.758 2.209 - 2TET H29 79 2.864 0.653 2.417 - 2TET H30 80 3.006 0.462 2.520 - 2TET H31 81 3.287 0.503 2.197 - 2TET H32 82 3.256 0.410 2.547 - 2TET H33 83 3.401 0.283 2.334 - 2TET H34 84 3.149 0.205 2.357 - 2TET H35 85 3.113 0.233 2.531 - 2TET H36 86 3.274 0.172 2.480 - 2TET H37 87 3.556 0.631 2.008 - 2TET H38 88 3.739 0.661 2.169 - 3TET C45 89 3.489 0.436 2.433 - 3TET O5 90 3.483 0.515 2.521 - 3TET C46 91 3.620 0.416 2.365 - 3TET C47 92 3.745 0.441 2.421 - 3TET C48 93 3.862 0.414 2.349 - 3TET C49 94 3.858 0.378 2.217 - 3TET C50 95 3.978 0.382 2.129 - 3TET C51 96 4.012 0.275 2.044 - 3TET C52 97 4.121 0.291 1.951 - 3TET C53 98 4.195 0.405 1.950 - 3TET O6 99 4.303 0.424 1.870 - 3TET C54 100 4.381 0.307 1.835 - 3TET C55 101 4.162 0.507 2.036 - 3TET C56 102 4.049 0.500 2.123 - 3TET C57 103 3.929 0.155 2.041 - 3TET C58 104 3.863 0.107 1.928 - 3TET C59 105 3.797 -0.019 1.918 - 3TET C60 106 3.809 -0.106 2.029 - 3TET C61 107 3.871 -0.055 2.150 - 3TET C62 108 3.934 0.070 2.152 - 3TET C63 109 3.838 -0.132 2.278 - 3TET N3 110 3.813 -0.047 2.394 - 3TET C64 111 3.952 -0.223 2.317 - 3TET C65 112 3.730 0.355 2.161 - 3TET C66 113 3.617 0.369 2.231 - 3TET H39 114 3.747 0.464 2.526 - 3TET H40 115 3.958 0.431 2.397 - 3TET H41 116 4.141 0.208 1.884 - 3TET H42 117 4.479 0.346 1.804 - 3TET H43 118 4.329 0.260 1.751 - 3TET H44 119 4.396 0.224 1.904 - 3TET H45 120 4.221 0.597 2.045 - 3TET H46 121 4.022 0.587 2.184 - 3TET H47 122 3.854 0.171 1.840 - 3TET H48 123 3.751 -0.048 1.826 - 3TET H49 124 3.754 -0.200 2.026 - 3TET H50 125 3.981 0.109 2.242 - 3TET H51 126 3.751 -0.197 2.261 - 3TET H52 127 3.890 -0.039 2.460 - 3TET H53 128 3.929 -0.286 2.403 - 3TET H54 129 4.037 -0.158 2.338 - 3TET H55 130 3.975 -0.288 2.233 - 3TET H56 131 3.721 0.322 2.057 - 3TET H57 132 3.520 0.354 2.184 - 4TET C67 133 3.689 0.007 2.424 - 4TET O7 134 3.593 -0.025 2.359 - 4TET C68 135 3.682 0.100 2.536 - 4TET C69 136 3.557 0.127 2.593 - 4TET C70 137 3.549 0.209 2.699 - 4TET C71 138 3.661 0.271 2.760 - 4TET C72 139 3.636 0.361 2.874 - 4TET C73 140 3.720 0.365 2.986 - 4TET C74 141 3.692 0.451 3.090 - 4TET C75 142 3.581 0.541 3.085 - 4TET O8 143 3.537 0.620 3.187 - 4TET C76 144 3.568 0.589 3.323 - 4TET C77 145 3.505 0.542 2.972 - 4TET C78 146 3.528 0.451 2.866 - 4TET C79 147 3.839 0.273 3.007 - 4TET C80 148 3.966 0.325 3.052 - 4TET C81 149 4.074 0.250 3.071 - 4TET C82 150 4.060 0.112 3.064 - 4TET C83 151 3.941 0.051 3.019 - 4TET C84 152 3.830 0.135 2.993 - 4TET C85 153 3.931 -0.097 2.987 - 4TET N4 154 3.917 -0.122 2.845 - 4TET C86 155 3.815 -0.166 3.064 - 4TET C87 156 3.782 0.245 2.699 - 4TET C88 157 3.798 0.163 2.587 - 4TET H58 158 3.464 0.085 2.559 - 4TET H59 159 3.458 0.226 2.756 - 4TET H60 160 3.752 0.448 3.181 - 4TET H61 161 3.675 0.596 3.347 - 4TET H62 162 3.535 0.487 3.349 - 4TET H63 163 3.519 0.660 3.390 - 4TET H64 164 3.431 0.621 2.963 - 4TET H65 165 3.469 0.459 2.776 - 4TET H66 166 3.980 0.430 3.071 - 4TET H67 167 4.165 0.293 3.110 - 4TET H68 168 4.150 0.054 3.084 - 4TET H69 169 3.740 0.093 2.949 - 4TET H70 170 4.020 -0.145 3.030 - 4TET H71 171 3.826 -0.147 2.808 - 4TET H72 172 3.715 -0.127 3.044 - 4TET H73 173 3.838 -0.159 3.171 - 4TET H74 174 3.803 -0.269 3.028 - 4TET H75 175 3.872 0.285 2.745 - 4TET H76 176 3.892 0.142 2.538 - 5CAP C89 177 3.933 0.818 1.942 - 5CAP O9 178 3.913 0.931 2.023 - 5CAP H77 179 3.943 0.851 1.839 - 5CAP H78 180 3.854 0.743 1.948 - 5CAP H79 181 4.028 0.777 1.979 - 6CAP C90 182 4.376 -0.019 2.809 - 6CAP C91 183 4.256 -0.043 2.714 - 6CAP C92 184 4.284 -0.142 2.599 - 6CAP C93 185 4.212 0.097 2.655 - 6CAP O10 186 4.152 -0.104 2.798 - 6CAP C94 187 4.021 -0.105 2.756 - 6CAP O11 188 3.979 -0.121 2.639 - 6CAP H80 189 4.355 0.062 2.880 - 6CAP H81 190 4.466 -0.006 2.748 - 6CAP H82 191 4.390 -0.114 2.861 - 6CAP H83 192 4.201 -0.162 2.531 - 6CAP H84 193 4.310 -0.238 2.645 - 6CAP H85 194 4.369 -0.102 2.542 - 6CAP H86 195 4.157 0.092 2.560 - 6CAP H87 196 4.154 0.158 2.725 - 6CAP H88 197 4.302 0.152 2.629 - 4.32879 4.32879 4.32879 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126800.0 - 197 - 1TET C1 1 3.587 1.078 2.021 - 1TET O1 2 3.481 1.100 1.969 - 1TET C2 3 3.591 1.116 2.167 - 1TET C3 4 3.472 1.138 2.238 - 1TET C4 5 3.485 1.184 2.372 - 1TET C5 6 3.605 1.213 2.441 - 1TET C6 7 3.615 1.275 2.576 - 1TET C7 8 3.723 1.244 2.672 - 1TET C8 9 3.708 1.295 2.798 - 1TET C9 10 3.605 1.384 2.836 - 1TET O2 11 3.598 1.425 2.966 - 1TET C10 12 3.552 1.560 2.992 - 1TET C11 13 3.519 1.424 2.742 - 1TET C12 14 3.520 1.365 2.616 - 1TET C13 15 3.832 1.147 2.647 - 1TET C14 16 3.962 1.190 2.648 - 1TET C15 17 4.064 1.102 2.625 - 1TET C16 18 4.042 0.965 2.590 - 1TET C17 19 3.908 0.921 2.587 - 1TET C18 20 3.804 1.013 2.615 - 1TET C19 21 3.882 0.774 2.554 - 1TET N1 22 3.763 0.771 2.473 - 1TET C20 23 3.852 0.697 2.685 - 1TET C21 24 3.719 1.184 2.357 - 1TET C22 25 3.712 1.126 2.233 - 1TET H1 26 3.376 1.122 2.190 - 1TET H2 27 3.391 1.205 2.421 - 1TET H3 28 3.772 1.251 2.875 - 1TET H4 29 3.444 1.569 2.975 - 1TET H5 30 3.598 1.635 2.928 - 1TET H6 31 3.576 1.584 3.095 - 1TET H7 32 3.445 1.500 2.765 - 1TET H8 33 3.441 1.394 2.545 - 1TET H9 34 3.982 1.294 2.667 - 1TET H10 35 4.166 1.140 2.636 - 1TET H11 36 4.124 0.900 2.563 - 1TET H12 37 3.701 0.980 2.625 - 1TET H13 38 3.963 0.728 2.498 - 1TET H14 39 3.671 0.786 2.514 - 1TET H15 40 3.777 0.740 2.752 - 1TET H16 41 3.947 0.692 2.740 - 1TET H17 42 3.827 0.596 2.653 - 1TET H18 43 3.824 1.191 2.380 - 1TET H19 44 3.807 1.111 2.183 - 2TET C23 45 3.767 0.764 2.337 - 2TET O3 46 3.874 0.747 2.275 - 2TET C24 47 3.644 0.762 2.254 - 2TET C25 48 3.522 0.824 2.300 - 2TET C26 49 3.408 0.808 2.224 - 2TET C27 50 3.400 0.748 2.100 - 2TET C28 51 3.271 0.746 2.020 - 2TET C29 52 3.149 0.706 2.080 - 2TET C30 53 3.029 0.718 2.005 - 2TET C31 54 3.041 0.762 1.870 - 2TET O4 55 2.923 0.759 1.803 - 2TET C32 56 2.906 0.796 1.672 - 2TET C33 57 3.163 0.803 1.814 - 2TET C34 58 3.279 0.790 1.888 - 2TET C35 59 3.129 0.644 2.208 - 2TET C36 60 3.017 0.688 2.280 - 2TET C37 61 2.976 0.628 2.400 - 2TET C38 62 3.056 0.526 2.452 - 2TET C39 63 3.168 0.478 2.382 - 2TET C40 64 3.204 0.536 2.261 - 2TET C41 65 3.245 0.367 2.443 - 2TET N2 66 3.380 0.337 2.392 - 2TET C42 67 3.162 0.237 2.425 - 2TET C43 68 3.519 0.686 2.052 - 2TET C44 69 3.634 0.689 2.131 - 2TET H20 70 3.515 0.870 2.398 - 2TET H21 71 3.323 0.861 2.265 - 2TET H22 72 2.932 0.685 2.041 - 2TET H23 73 2.801 0.786 1.642 - 2TET H24 74 2.962 0.732 1.603 - 2TET H25 75 2.932 0.902 1.660 - 2TET H26 76 3.159 0.848 1.715 - 2TET H27 77 3.375 0.819 1.846 - 2TET H28 78 2.965 0.775 2.243 - 2TET H29 79 2.881 0.650 2.447 - 2TET H30 80 3.012 0.480 2.541 - 2TET H31 81 3.285 0.495 2.201 - 2TET H32 82 3.242 0.384 2.551 - 2TET H33 83 3.391 0.257 2.329 - 2TET H34 84 3.133 0.222 2.320 - 2TET H35 85 3.070 0.238 2.484 - 2TET H36 86 3.225 0.153 2.459 - 2TET H37 87 3.526 0.641 1.955 - 2TET H38 88 3.724 0.635 2.100 - 3TET C45 89 3.489 0.412 2.428 - 3TET O5 90 3.487 0.499 2.517 - 3TET C46 91 3.609 0.394 2.358 - 3TET C47 92 3.726 0.415 2.427 - 3TET C48 93 3.852 0.399 2.369 - 3TET C49 94 3.859 0.362 2.231 - 3TET C50 95 3.987 0.343 2.159 - 3TET C51 96 4.012 0.237 2.065 - 3TET C52 97 4.123 0.248 1.984 - 3TET C53 98 4.218 0.353 1.993 - 3TET O6 99 4.324 0.350 1.902 - 3TET C54 100 4.440 0.427 1.942 - 3TET C55 101 4.194 0.452 2.090 - 3TET C56 102 4.080 0.448 2.169 - 3TET C57 103 3.927 0.124 2.048 - 3TET C58 104 3.881 0.084 1.925 - 3TET C59 105 3.817 -0.032 1.913 - 3TET C60 106 3.782 -0.108 2.023 - 3TET C61 107 3.828 -0.072 2.155 - 3TET C62 108 3.905 0.045 2.165 - 3TET C63 109 3.794 -0.156 2.284 - 3TET N3 110 3.783 -0.074 2.405 - 3TET C64 111 3.906 -0.258 2.303 - 3TET C65 112 3.743 0.353 2.161 - 3TET C66 113 3.618 0.368 2.219 - 3TET H39 114 3.721 0.442 2.533 - 3TET H40 115 3.944 0.409 2.424 - 3TET H41 116 4.135 0.171 1.908 - 3TET H42 117 4.471 0.387 2.040 - 3TET H43 118 4.427 0.535 1.950 - 3TET H44 119 4.522 0.404 1.872 - 3TET H45 120 4.257 0.540 2.101 - 3TET H46 121 4.069 0.535 2.234 - 3TET H47 122 3.908 0.148 1.843 - 3TET H48 123 3.774 -0.070 1.821 - 3TET H49 124 3.714 -0.191 2.014 - 3TET H50 125 3.941 0.076 2.262 - 3TET H51 126 3.702 -0.212 2.267 - 3TET H52 127 3.860 -0.069 2.471 - 3TET H53 128 3.884 -0.319 2.392 - 3TET H54 129 4.002 -0.210 2.319 - 3TET H55 130 3.911 -0.328 2.219 - 3TET H56 131 3.743 0.324 2.056 - 3TET H57 132 3.525 0.368 2.163 - 4TET C67 133 3.671 -0.001 2.441 - 4TET O7 134 3.565 -0.019 2.378 - 4TET C68 135 3.673 0.096 2.553 - 4TET C69 136 3.555 0.145 2.612 - 4TET C70 137 3.566 0.235 2.717 - 4TET C71 138 3.694 0.286 2.756 - 4TET C72 139 3.693 0.401 2.855 - 4TET C73 140 3.783 0.411 2.965 - 4TET C74 141 3.767 0.514 3.060 - 4TET C75 142 3.671 0.613 3.043 - 4TET O8 143 3.675 0.722 3.133 - 4TET C76 144 3.557 0.797 3.144 - 4TET C77 145 3.571 0.600 2.943 - 4TET C78 146 3.587 0.497 2.852 - 4TET C79 147 3.893 0.313 3.000 - 4TET C80 148 4.012 0.376 3.026 - 4TET C81 149 4.126 0.287 3.033 - 4TET C82 150 4.119 0.148 3.026 - 4TET C83 151 3.993 0.091 3.004 - 4TET C84 152 3.881 0.172 2.996 - 4TET C85 153 3.979 -0.059 2.996 - 4TET N4 154 3.929 -0.087 2.864 - 4TET C86 155 3.876 -0.105 3.096 - 4TET C87 156 3.806 0.241 2.695 - 4TET C88 157 3.801 0.141 2.598 - 4TET H58 158 3.461 0.108 2.572 - 4TET H59 159 3.476 0.266 2.768 - 4TET H60 160 3.835 0.520 3.145 - 4TET H61 161 3.568 0.851 3.238 - 4TET H62 162 3.467 0.738 3.159 - 4TET H63 163 3.551 0.871 3.064 - 4TET H64 164 3.488 0.668 2.927 - 4TET H65 165 3.519 0.490 2.767 - 4TET H66 166 4.023 0.483 3.036 - 4TET H67 167 4.221 0.334 3.056 - 4TET H68 168 4.208 0.089 3.050 - 4TET H69 169 3.788 0.126 2.966 - 4TET H70 170 4.075 -0.110 3.013 - 4TET H71 171 3.832 -0.060 2.844 - 4TET H72 172 3.887 -0.057 3.194 - 4TET H73 173 3.881 -0.214 3.105 - 4TET H74 174 3.773 -0.088 3.064 - 4TET H75 175 3.901 0.289 2.721 - 4TET H76 176 3.892 0.105 2.550 - 5CAP C89 177 3.678 1.023 1.810 - 5CAP O9 178 3.692 1.017 1.956 - 5CAP H77 179 3.613 0.941 1.776 - 5CAP H78 180 3.775 1.009 1.762 - 5CAP H79 181 3.628 1.114 1.774 - 6CAP C90 182 4.366 -0.189 2.744 - 6CAP C91 183 4.227 -0.167 2.676 - 6CAP C92 184 4.185 -0.291 2.586 - 6CAP C93 185 4.247 -0.044 2.587 - 6CAP O10 186 4.129 -0.159 2.777 - 6CAP C94 187 4.006 -0.121 2.752 - 6CAP O11 188 3.954 -0.114 2.638 - 6CAP H80 189 4.384 -0.122 2.829 - 6CAP H81 190 4.448 -0.193 2.672 - 6CAP H82 191 4.375 -0.290 2.788 - 6CAP H83 192 4.267 -0.310 2.517 - 6CAP H84 193 4.097 -0.271 2.524 - 6CAP H85 194 4.173 -0.381 2.647 - 6CAP H86 195 4.354 -0.030 2.565 - 6CAP H87 196 4.182 -0.060 2.501 - 6CAP H88 197 4.210 0.047 2.638 - 4.32382 4.32382 4.32382 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 129800.0 - 197 - 1TET C1 1 3.407 1.129 2.148 - 1TET O1 2 3.463 1.130 2.038 - 1TET C2 3 3.485 1.148 2.272 - 1TET C3 4 3.428 1.142 2.397 - 1TET C4 5 3.490 1.176 2.516 - 1TET C5 6 3.626 1.205 2.515 - 1TET C6 7 3.699 1.249 2.633 - 1TET C7 8 3.838 1.231 2.660 - 1TET C8 9 3.901 1.288 2.770 - 1TET C9 10 3.824 1.373 2.855 - 1TET O2 11 3.883 1.425 2.969 - 1TET C10 12 3.846 1.547 3.022 - 1TET C11 13 3.695 1.398 2.823 - 1TET C12 14 3.635 1.340 2.714 - 1TET C13 15 3.913 1.129 2.586 - 1TET C14 16 4.040 1.150 2.538 - 1TET C15 17 4.114 1.059 2.465 - 1TET C16 18 4.057 0.938 2.434 - 1TET C17 19 3.933 0.900 2.486 - 1TET C18 20 3.859 0.999 2.562 - 1TET C19 21 3.881 0.761 2.486 - 1TET N1 22 3.752 0.752 2.412 - 1TET C20 23 3.864 0.697 2.621 - 1TET C21 24 3.695 1.215 2.388 - 1TET C22 25 3.621 1.181 2.271 - 1TET H1 26 3.322 1.121 2.413 - 1TET H2 27 3.431 1.187 2.606 - 1TET H3 28 4.001 1.256 2.800 - 1TET H4 29 3.898 1.626 2.966 - 1TET H5 30 3.883 1.558 3.125 - 1TET H6 31 3.740 1.571 3.017 - 1TET H7 32 3.636 1.475 2.871 - 1TET H8 33 3.531 1.369 2.692 - 1TET H9 34 4.090 1.245 2.549 - 1TET H10 35 4.220 1.081 2.454 - 1TET H11 36 4.116 0.863 2.383 - 1TET H12 37 3.765 0.974 2.610 - 1TET H13 38 3.957 0.705 2.431 - 1TET H14 39 3.666 0.762 2.467 - 1TET H15 40 3.847 0.589 2.612 - 1TET H16 41 3.778 0.736 2.674 - 1TET H17 42 3.951 0.712 2.685 - 1TET H18 43 3.799 1.247 2.385 - 1TET H19 44 3.679 1.186 2.180 - 2TET C23 45 3.745 0.726 2.275 - 2TET O3 46 3.846 0.702 2.215 - 2TET C24 47 3.613 0.722 2.212 - 2TET C25 48 3.598 0.669 2.087 - 2TET C26 49 3.471 0.659 2.022 - 2TET C27 50 3.357 0.714 2.083 - 2TET C28 51 3.225 0.705 2.022 - 2TET C29 52 3.106 0.689 2.098 - 2TET C30 53 2.980 0.709 2.034 - 2TET C31 54 2.969 0.728 1.898 - 2TET O4 55 2.844 0.739 1.843 - 2TET C32 56 2.823 0.678 1.714 - 2TET C33 57 3.088 0.725 1.822 - 2TET C34 58 3.212 0.719 1.885 - 2TET C35 59 3.098 0.650 2.243 - 2TET C36 60 3.021 0.725 2.337 - 2TET C37 61 3.016 0.684 2.470 - 2TET C38 62 3.087 0.572 2.514 - 2TET C39 63 3.165 0.504 2.426 - 2TET C40 64 3.160 0.538 2.288 - 2TET C41 65 3.243 0.383 2.469 - 2TET N2 66 3.364 0.364 2.387 - 2TET C42 67 3.161 0.246 2.470 - 2TET C43 68 3.377 0.780 2.200 - 2TET C44 69 3.499 0.787 2.267 - 2TET H20 70 3.681 0.613 2.044 - 2TET H21 71 3.465 0.601 1.932 - 2TET H22 72 2.884 0.707 2.085 - 2TET H23 73 2.878 0.583 1.703 - 2TET H24 74 2.845 0.745 1.630 - 2TET H25 75 2.717 0.657 1.701 - 2TET H26 76 3.093 0.733 1.714 - 2TET H27 77 3.294 0.732 1.816 - 2TET H28 78 2.954 0.804 2.304 - 2TET H29 79 2.962 0.737 2.548 - 2TET H30 80 3.079 0.543 2.618 - 2TET H31 81 3.213 0.475 2.216 - 2TET H32 82 3.275 0.403 2.572 - 2TET H33 83 3.370 0.274 2.339 - 2TET H34 84 3.074 0.247 2.537 - 2TET H35 85 3.227 0.166 2.504 - 2TET H36 86 3.129 0.215 2.371 - 2TET H37 87 3.296 0.839 2.243 - 2TET H38 88 3.509 0.847 2.357 - 3TET C45 89 3.483 0.429 2.403 - 3TET O5 90 3.499 0.517 2.488 - 3TET C46 91 3.594 0.387 2.312 - 3TET C47 92 3.727 0.406 2.355 - 3TET C48 93 3.834 0.384 2.279 - 3TET C49 94 3.822 0.339 2.147 - 3TET C50 95 3.940 0.330 2.059 - 3TET C51 96 3.968 0.215 1.984 - 3TET C52 97 4.076 0.222 1.892 - 3TET C53 98 4.164 0.332 1.883 - 3TET O6 99 4.279 0.322 1.810 - 3TET C54 100 4.379 0.427 1.799 - 3TET C55 101 4.134 0.442 1.957 - 3TET C56 102 4.021 0.443 2.049 - 3TET C57 103 3.899 0.089 2.002 - 3TET C58 104 3.843 0.017 1.893 - 3TET C59 105 3.783 -0.105 1.909 - 3TET C60 106 3.761 -0.158 2.041 - 3TET C61 107 3.807 -0.088 2.156 - 3TET C62 108 3.874 0.036 2.130 - 3TET C63 109 3.785 -0.149 2.294 - 3TET N3 110 3.782 -0.047 2.389 - 3TET C64 111 3.896 -0.244 2.331 - 3TET C65 112 3.693 0.322 2.100 - 3TET C66 113 3.581 0.339 2.180 - 3TET H39 114 3.747 0.441 2.455 - 3TET H40 115 3.932 0.408 2.317 - 3TET H41 116 4.101 0.133 1.835 - 3TET H42 117 4.345 0.506 1.731 - 3TET H43 118 4.475 0.392 1.760 - 3TET H44 119 4.400 0.478 1.894 - 3TET H45 120 4.198 0.530 1.949 - 3TET H46 121 3.997 0.530 2.109 - 3TET H47 122 3.853 0.069 1.799 - 3TET H48 123 3.744 -0.160 1.824 - 3TET H49 124 3.708 -0.252 2.056 - 3TET H50 125 3.906 0.094 2.216 - 3TET H51 126 3.696 -0.211 2.291 - 3TET H52 127 3.870 -0.026 2.436 - 3TET H53 128 3.868 -0.312 2.412 - 3TET H54 129 3.987 -0.191 2.363 - 3TET H55 130 3.933 -0.311 2.252 - 3TET H56 131 3.673 0.294 1.997 - 3TET H57 132 3.481 0.326 2.139 - 4TET C67 133 3.670 0.019 2.430 - 4TET O7 134 3.557 -0.010 2.386 - 4TET C68 135 3.693 0.123 2.535 - 4TET C69 136 3.583 0.169 2.607 - 4TET C70 137 3.604 0.267 2.706 - 4TET C71 138 3.729 0.311 2.747 - 4TET C72 139 3.744 0.429 2.841 - 4TET C73 140 3.834 0.430 2.954 - 4TET C74 141 3.842 0.556 3.026 - 4TET C75 142 3.759 0.664 2.993 - 4TET O8 143 3.758 0.780 3.066 - 4TET C76 144 3.776 0.771 3.207 - 4TET C77 145 3.669 0.657 2.891 - 4TET C78 146 3.659 0.545 2.813 - 4TET C79 147 3.925 0.320 3.003 - 4TET C80 148 4.054 0.348 3.055 - 4TET C81 149 4.130 0.238 3.095 - 4TET C82 150 4.089 0.104 3.075 - 4TET C83 151 3.971 0.076 3.018 - 4TET C84 152 3.889 0.185 2.984 - 4TET C85 153 3.925 -0.065 2.988 - 4TET N4 154 3.909 -0.079 2.845 - 4TET C86 155 3.792 -0.106 3.045 - 4TET C87 156 3.840 0.266 2.678 - 4TET C88 157 3.822 0.178 2.572 - 4TET H58 158 3.484 0.131 2.585 - 4TET H59 159 3.518 0.309 2.758 - 4TET H60 160 3.920 0.558 3.102 - 4TET H61 161 3.881 0.747 3.227 - 4TET H62 162 3.722 0.687 3.251 - 4TET H63 163 3.743 0.863 3.255 - 4TET H64 164 3.606 0.743 2.877 - 4TET H65 165 3.587 0.541 2.732 - 4TET H66 166 4.098 0.446 3.064 - 4TET H67 167 4.225 0.251 3.146 - 4TET H68 168 4.163 0.031 3.106 - 4TET H69 169 3.788 0.163 2.949 - 4TET H70 170 3.996 -0.140 3.022 - 4TET H71 171 3.827 -0.034 2.805 - 4TET H72 172 3.792 -0.089 3.154 - 4TET H73 173 3.771 -0.213 3.033 - 4TET H74 174 3.709 -0.049 3.002 - 4TET H75 175 3.940 0.288 2.710 - 4TET H76 176 3.913 0.151 2.519 - 5CAP C89 177 3.192 1.087 2.045 - 5CAP O9 178 3.276 1.080 2.165 - 5CAP H77 179 3.211 1.178 1.987 - 5CAP H78 180 3.084 1.080 2.064 - 5CAP H79 181 3.220 1.004 1.980 - 6CAP C90 182 4.382 -0.119 2.812 - 6CAP C91 183 4.258 -0.103 2.722 - 6CAP C92 184 4.258 -0.211 2.613 - 6CAP C93 185 4.277 0.034 2.652 - 6CAP O10 186 4.142 -0.091 2.811 - 6CAP C94 187 4.018 -0.082 2.759 - 6CAP O11 188 3.987 -0.077 2.643 - 6CAP H80 189 4.398 -0.039 2.885 - 6CAP H81 190 4.471 -0.113 2.748 - 6CAP H82 191 4.390 -0.207 2.876 - 6CAP H83 192 4.197 -0.187 2.525 - 6CAP H84 193 4.243 -0.313 2.650 - 6CAP H85 194 4.359 -0.215 2.571 - 6CAP H86 195 4.265 0.122 2.716 - 6CAP H87 196 4.381 0.041 2.618 - 6CAP H88 197 4.212 0.038 2.564 - 4.31965 4.31965 4.31965 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 131800.0 - 197 - 1TET C1 1 4.106 0.749 2.851 - 1TET O1 2 4.040 0.731 2.956 - 1TET C2 3 4.073 0.860 2.761 - 1TET C3 4 4.156 0.892 2.651 - 1TET C4 5 4.136 1.006 2.575 - 1TET C5 6 4.030 1.093 2.600 - 1TET C6 7 4.017 1.213 2.529 - 1TET C7 8 3.896 1.266 2.474 - 1TET C8 9 3.898 1.387 2.396 - 1TET C9 10 4.019 1.450 2.359 - 1TET O2 11 4.020 1.553 2.271 - 1TET C10 12 3.936 1.554 2.158 - 1TET C11 13 4.132 1.399 2.416 - 1TET C12 14 4.134 1.290 2.505 - 1TET C13 15 3.764 1.195 2.483 - 1TET C14 16 3.655 1.254 2.535 - 1TET C15 17 3.541 1.184 2.557 - 1TET C16 18 3.531 1.046 2.526 - 1TET C17 19 3.647 0.977 2.485 - 1TET C18 20 3.762 1.056 2.457 - 1TET C19 21 3.651 0.830 2.484 - 1TET N1 22 3.536 0.782 2.407 - 1TET C20 23 3.630 0.765 2.622 - 1TET C21 24 3.940 1.062 2.706 - 1TET C22 25 3.960 0.941 2.780 - 1TET H1 26 4.237 0.823 2.631 - 1TET H2 27 4.209 1.035 2.500 - 1TET H3 28 3.801 1.417 2.357 - 1TET H4 29 3.916 1.454 2.118 - 1TET H5 30 3.983 1.613 2.079 - 1TET H6 31 3.841 1.604 2.179 - 1TET H7 32 4.220 1.459 2.400 - 1TET H8 33 4.230 1.261 2.542 - 1TET H9 34 3.656 1.362 2.546 - 1TET H10 35 3.456 1.236 2.599 - 1TET H11 36 3.444 0.985 2.547 - 1TET H12 37 3.855 1.012 2.424 - 1TET H13 38 3.747 0.798 2.444 - 1TET H14 39 3.465 0.722 2.450 - 1TET H15 40 3.699 0.802 2.698 - 1TET H16 41 3.646 0.657 2.616 - 1TET H17 42 3.529 0.788 2.657 - 1TET H18 43 3.864 1.135 2.732 - 1TET H19 44 3.894 0.915 2.863 - 2TET C23 45 3.545 0.759 2.270 - 2TET O3 46 3.649 0.791 2.210 - 2TET C24 47 3.434 0.702 2.196 - 2TET C25 48 3.298 0.734 2.249 - 2TET C26 49 3.179 0.689 2.185 - 2TET C27 50 3.192 0.616 2.068 - 2TET C28 51 3.082 0.561 1.995 - 2TET C29 52 2.981 0.483 2.060 - 2TET C30 53 2.875 0.430 1.984 - 2TET C31 54 2.868 0.453 1.847 - 2TET O4 55 2.770 0.385 1.777 - 2TET C32 56 2.791 0.363 1.631 - 2TET C33 57 2.964 0.538 1.784 - 2TET C34 58 3.065 0.590 1.860 - 2TET C35 59 2.987 0.442 2.198 - 2TET C36 60 2.875 0.456 2.280 - 2TET C37 61 2.874 0.400 2.409 - 2TET C38 62 2.984 0.330 2.457 - 2TET C39 63 3.102 0.315 2.377 - 2TET C40 64 3.101 0.370 2.251 - 2TET C41 65 3.216 0.232 2.427 - 2TET N2 66 3.340 0.254 2.361 - 2TET C42 67 3.195 0.082 2.406 - 2TET C43 68 3.319 0.589 2.013 - 2TET C44 69 3.441 0.629 2.081 - 2TET H20 70 3.273 0.789 2.339 - 2TET H21 71 3.083 0.697 2.235 - 2TET H22 72 2.793 0.371 2.023 - 2TET H23 73 2.896 0.351 1.605 - 2TET H24 74 2.748 0.452 1.584 - 2TET H25 75 2.739 0.269 1.609 - 2TET H26 76 2.951 0.570 1.682 - 2TET H27 77 3.142 0.640 1.802 - 2TET H28 78 2.791 0.509 2.236 - 2TET H29 79 2.786 0.408 2.471 - 2TET H30 80 2.977 0.294 2.559 - 2TET H31 81 3.181 0.343 2.185 - 2TET H32 82 3.224 0.251 2.535 - 2TET H33 83 3.379 0.179 2.304 - 2TET H34 84 3.281 0.020 2.431 - 2TET H35 85 3.173 0.065 2.300 - 2TET H36 86 3.114 0.046 2.470 - 2TET H37 87 3.330 0.537 1.918 - 2TET H38 88 3.539 0.613 2.039 - 3TET C45 89 3.419 0.374 2.362 - 3TET O5 90 3.380 0.466 2.441 - 3TET C46 91 3.544 0.387 2.280 - 3TET C47 92 3.648 0.462 2.328 - 3TET C48 93 3.768 0.482 2.256 - 3TET C49 94 3.789 0.413 2.134 - 3TET C50 95 3.905 0.431 2.050 - 3TET C51 96 3.982 0.331 1.992 - 3TET C52 97 4.090 0.358 1.908 - 3TET C53 98 4.128 0.493 1.881 - 3TET O6 99 4.243 0.498 1.809 - 3TET C54 100 4.291 0.629 1.768 - 3TET C55 101 4.051 0.599 1.935 - 3TET C56 102 3.941 0.567 2.015 - 3TET C57 103 3.956 0.188 2.014 - 3TET C58 104 3.936 0.100 1.905 - 3TET C59 105 3.922 -0.041 1.930 - 3TET C60 106 3.914 -0.089 2.057 - 3TET C61 107 3.928 -0.004 2.163 - 3TET C62 108 3.950 0.134 2.143 - 3TET C63 109 3.932 -0.066 2.298 - 3TET N3 110 3.891 0.027 2.402 - 3TET C64 111 4.080 -0.111 2.340 - 3TET C65 112 3.676 0.334 2.084 - 3TET C66 113 3.562 0.319 2.156 - 3TET H39 114 3.652 0.503 2.428 - 3TET H40 115 3.842 0.546 2.301 - 3TET H41 116 4.140 0.269 1.868 - 3TET H42 117 4.381 0.613 1.708 - 3TET H43 118 4.318 0.685 1.858 - 3TET H44 119 4.215 0.681 1.709 - 3TET H45 120 4.069 0.701 1.906 - 3TET H46 121 3.872 0.643 2.047 - 3TET H47 122 3.931 0.134 1.801 - 3TET H48 123 3.916 -0.112 1.848 - 3TET H49 124 3.909 -0.196 2.076 - 3TET H50 125 3.981 0.191 2.230 - 3TET H51 126 3.862 -0.149 2.299 - 3TET H52 127 3.960 0.058 2.471 - 3TET H53 128 4.069 -0.158 2.439 - 3TET H54 129 4.147 -0.025 2.344 - 3TET H55 130 4.117 -0.184 2.267 - 3TET H56 131 3.687 0.293 1.984 - 3TET H57 132 3.483 0.253 2.124 - 4TET C67 133 3.758 0.066 2.426 - 4TET O7 134 3.673 0.002 2.367 - 4TET C68 135 3.714 0.171 2.522 - 4TET C69 136 3.580 0.182 2.557 - 4TET C70 137 3.537 0.273 2.657 - 4TET C71 138 3.628 0.355 2.724 - 4TET C72 139 3.578 0.447 2.820 - 4TET C73 140 3.652 0.493 2.933 - 4TET C74 141 3.601 0.604 3.014 - 4TET C75 142 3.473 0.659 2.990 - 4TET O8 143 3.408 0.759 3.063 - 4TET C76 144 3.465 0.819 3.184 - 4TET C77 145 3.399 0.601 2.880 - 4TET C78 146 3.456 0.506 2.795 - 4TET C79 147 3.772 0.424 2.985 - 4TET C80 148 3.877 0.496 3.054 - 4TET C81 149 3.986 0.434 3.111 - 4TET C82 150 4.000 0.296 3.092 - 4TET C83 151 3.902 0.221 3.028 - 4TET C84 152 3.786 0.286 2.976 - 4TET C85 153 3.920 0.071 3.009 - 4TET N4 154 3.920 0.029 2.874 - 4TET C86 155 3.815 -0.013 3.086 - 4TET C87 156 3.760 0.354 2.675 - 4TET C88 157 3.807 0.261 2.582 - 4TET H58 158 3.507 0.110 2.519 - 4TET H59 159 3.434 0.261 2.691 - 4TET H60 160 3.665 0.636 3.096 - 4TET H61 161 3.383 0.864 3.240 - 4TET H62 162 3.534 0.900 3.159 - 4TET H63 163 3.514 0.739 3.241 - 4TET H64 164 3.299 0.641 2.866 - 4TET H65 165 3.400 0.498 2.702 - 4TET H66 166 3.869 0.604 3.070 - 4TET H67 167 4.063 0.480 3.173 - 4TET H68 168 4.079 0.243 3.143 - 4TET H69 169 3.710 0.224 2.927 - 4TET H70 170 4.016 0.041 3.053 - 4TET H71 171 3.830 0.016 2.829 - 4TET H72 172 3.810 0.007 3.193 - 4TET H73 173 3.835 -0.119 3.069 - 4TET H74 174 3.719 0.010 3.039 - 4TET H75 175 3.826 0.428 2.718 - 4TET H76 176 3.911 0.255 2.555 - 5CAP C89 177 4.270 0.589 2.933 - 5CAP O9 178 4.223 0.675 2.827 - 5CAP H77 179 4.197 0.512 2.963 - 5CAP H78 180 4.294 0.650 3.022 - 5CAP H79 181 4.363 0.540 2.907 - 6CAP C90 182 4.329 0.222 2.844 - 6CAP C91 183 4.237 0.148 2.746 - 6CAP C92 184 4.310 0.031 2.675 - 6CAP C93 185 4.191 0.255 2.645 - 6CAP O10 186 4.135 0.104 2.836 - 6CAP C94 187 4.019 0.057 2.786 - 6CAP O11 188 3.990 0.028 2.668 - 6CAP H80 189 4.284 0.312 2.887 - 6CAP H81 190 4.419 0.253 2.789 - 6CAP H82 191 4.362 0.163 2.931 - 6CAP H83 192 4.401 0.074 2.633 - 6CAP H84 193 4.251 -0.021 2.599 - 6CAP H85 194 4.335 -0.037 2.757 - 6CAP H86 195 4.129 0.211 2.565 - 6CAP H87 196 4.145 0.345 2.684 - 6CAP H88 197 4.275 0.297 2.590 - 4.32632 4.32632 4.32632 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132000.0 - 197 - 1TET C1 1 3.343 1.184 2.597 - 1TET O1 2 3.305 1.222 2.709 - 1TET C2 3 3.464 1.096 2.589 - 1TET C3 4 3.513 1.042 2.471 - 1TET C4 5 3.633 0.971 2.477 - 1TET C5 6 3.701 0.945 2.594 - 1TET C6 7 3.828 0.865 2.600 - 1TET C7 8 3.927 0.878 2.506 - 1TET C8 9 4.038 0.797 2.505 - 1TET C9 10 4.060 0.700 2.605 - 1TET O2 11 4.177 0.620 2.588 - 1TET C10 12 4.206 0.508 2.675 - 1TET C11 13 3.965 0.685 2.715 - 1TET C12 14 3.848 0.767 2.701 - 1TET C13 15 3.925 0.967 2.394 - 1TET C14 16 3.954 1.100 2.422 - 1TET C15 17 3.941 1.197 2.322 - 1TET C16 18 3.886 1.160 2.193 - 1TET C17 19 3.854 1.026 2.168 - 1TET C18 20 3.883 0.928 2.266 - 1TET C19 21 3.779 0.997 2.039 - 1TET N1 22 3.646 0.951 2.080 - 1TET C20 23 3.850 0.890 1.954 - 1TET C21 24 3.656 0.992 2.711 - 1TET C22 25 3.536 1.068 2.706 - 1TET H1 26 3.469 1.074 2.377 - 1TET H2 27 3.661 0.928 2.381 - 1TET H3 28 4.118 0.807 2.432 - 1TET H4 29 4.203 0.540 2.779 - 1TET H5 30 4.302 0.460 2.651 - 1TET H6 31 4.132 0.429 2.660 - 1TET H7 32 3.980 0.617 2.798 - 1TET H8 33 3.772 0.764 2.778 - 1TET H9 34 3.990 1.125 2.521 - 1TET H10 35 3.970 1.297 2.352 - 1TET H11 36 3.880 1.233 2.113 - 1TET H12 37 3.875 0.821 2.245 - 1TET H13 38 3.773 1.089 1.980 - 1TET H14 39 3.625 0.853 2.101 - 1TET H15 40 3.939 0.926 1.903 - 1TET H16 41 3.780 0.848 1.881 - 1TET H17 42 3.882 0.812 2.025 - 1TET H18 43 3.707 0.985 2.807 - 1TET H19 44 3.504 1.104 2.803 - 2TET C23 45 3.533 1.037 2.073 - 2TET O3 46 3.548 1.157 2.068 - 2TET C24 47 3.401 0.982 2.095 - 2TET C25 48 3.368 0.858 2.036 - 2TET C26 49 3.244 0.803 2.048 - 2TET C27 50 3.145 0.867 2.123 - 2TET C28 51 3.014 0.800 2.157 - 2TET C29 52 3.005 0.670 2.225 - 2TET C30 53 2.877 0.613 2.245 - 2TET C31 54 2.761 0.677 2.202 - 2TET O4 55 2.639 0.621 2.235 - 2TET C32 56 2.518 0.681 2.198 - 2TET C33 57 2.774 0.801 2.136 - 2TET C34 58 2.900 0.863 2.117 - 2TET C35 59 3.118 0.604 2.287 - 2TET C36 60 3.129 0.461 2.283 - 2TET C37 61 3.247 0.398 2.334 - 2TET C38 62 3.356 0.469 2.389 - 2TET C39 63 3.342 0.610 2.401 - 2TET C40 64 3.225 0.677 2.355 - 2TET C41 65 3.458 0.686 2.463 - 2TET N2 66 3.591 0.633 2.433 - 2TET C42 67 3.449 0.692 2.611 - 2TET C43 68 3.171 0.996 2.179 - 2TET C44 69 3.301 1.054 2.165 - 2TET H20 70 3.441 0.800 1.982 - 2TET H21 71 3.222 0.707 2.002 - 2TET H22 72 2.866 0.523 2.304 - 2TET H23 73 2.440 0.619 2.244 - 2TET H24 74 2.508 0.685 2.089 - 2TET H25 75 2.520 0.781 2.241 - 2TET H26 76 2.682 0.855 2.111 - 2TET H27 77 2.903 0.960 2.069 - 2TET H28 78 3.068 0.403 2.216 - 2TET H29 79 3.246 0.290 2.343 - 2TET H30 80 3.444 0.422 2.434 - 2TET H31 81 3.208 0.784 2.362 - 2TET H32 82 3.460 0.792 2.433 - 2TET H33 83 3.627 0.570 2.504 - 2TET H34 84 3.438 0.593 2.657 - 2TET H35 85 3.362 0.747 2.648 - 2TET H36 86 3.537 0.736 2.659 - 2TET H37 87 3.098 1.057 2.230 - 2TET H38 88 3.325 1.155 2.197 - 3TET C45 89 3.645 0.624 2.308 - 3TET O5 90 3.581 0.672 2.215 - 3TET C46 91 3.763 0.542 2.284 - 3TET C47 92 3.855 0.527 2.384 - 3TET C48 93 3.969 0.449 2.360 - 3TET C49 94 3.996 0.396 2.235 - 3TET C50 95 4.119 0.323 2.213 - 3TET C51 96 4.133 0.210 2.127 - 3TET C52 97 4.258 0.160 2.093 - 3TET C53 98 4.378 0.203 2.148 - 3TET O6 99 4.496 0.136 2.112 - 3TET C54 100 4.628 0.194 2.148 - 3TET C55 101 4.369 0.311 2.236 - 3TET C56 102 4.244 0.367 2.268 - 3TET C57 103 4.022 0.130 2.076 - 3TET C58 104 4.017 0.074 1.945 - 3TET C59 105 3.907 -0.000 1.900 - 3TET C60 106 3.804 -0.027 1.988 - 3TET C61 107 3.807 0.021 2.119 - 3TET C62 108 3.918 0.094 2.167 - 3TET C63 109 3.685 -0.010 2.210 - 3TET N3 110 3.692 0.063 2.337 - 3TET C64 111 3.696 -0.157 2.248 - 3TET C65 112 3.898 0.412 2.132 - 3TET C66 113 3.786 0.487 2.156 - 3TET H39 114 3.849 0.577 2.481 - 3TET H40 115 4.041 0.444 2.441 - 3TET H41 116 4.257 0.073 2.028 - 3TET H42 117 4.712 0.126 2.131 - 3TET H43 118 4.626 0.211 2.256 - 3TET H44 119 4.637 0.285 2.087 - 3TET H45 120 4.461 0.350 2.280 - 3TET H46 121 4.243 0.458 2.329 - 3TET H47 122 4.099 0.099 1.877 - 3TET H48 123 3.905 -0.030 1.797 - 3TET H49 124 3.712 -0.075 1.954 - 3TET H50 125 3.924 0.123 2.271 - 3TET H51 126 3.591 0.009 2.156 - 3TET H52 127 3.778 0.064 2.392 - 3TET H53 128 3.618 -0.184 2.319 - 3TET H54 129 3.794 -0.178 2.290 - 3TET H55 130 3.681 -0.217 2.158 - 3TET H56 131 3.917 0.384 2.029 - 3TET H57 132 3.720 0.512 2.074 - 4TET C67 133 3.577 0.120 2.400 - 4TET O7 134 3.468 0.106 2.353 - 4TET C68 135 3.590 0.192 2.534 - 4TET C69 136 3.489 0.198 2.631 - 4TET C70 137 3.507 0.278 2.744 - 4TET C71 138 3.629 0.340 2.775 - 4TET C72 139 3.643 0.417 2.905 - 4TET C73 140 3.759 0.422 2.994 - 4TET C74 141 3.756 0.498 3.109 - 4TET C75 142 3.642 0.570 3.141 - 4TET O8 143 3.652 0.629 3.262 - 4TET C76 144 3.537 0.700 3.315 - 4TET C77 145 3.538 0.585 3.052 - 4TET C78 146 3.535 0.501 2.939 - 4TET C79 147 3.876 0.333 2.973 - 4TET C80 148 4.005 0.384 3.003 - 4TET C81 149 4.114 0.296 2.981 - 4TET C82 150 4.090 0.172 2.925 - 4TET C83 151 3.961 0.120 2.907 - 4TET C84 152 3.856 0.200 2.941 - 4TET C85 153 3.938 -0.017 2.848 - 4TET N4 154 3.894 -0.002 2.710 - 4TET C86 155 3.836 -0.103 2.925 - 4TET C87 156 3.727 0.333 2.677 - 4TET C88 157 3.709 0.261 2.559 - 4TET H58 158 3.396 0.141 2.624 - 4TET H59 159 3.423 0.292 2.810 - 4TET H60 160 3.837 0.508 3.182 - 4TET H61 161 3.505 0.779 3.248 - 4TET H62 162 3.562 0.751 3.408 - 4TET H63 163 3.448 0.636 3.323 - 4TET H64 164 3.457 0.654 3.074 - 4TET H65 165 3.450 0.515 2.874 - 4TET H66 166 4.028 0.487 3.032 - 4TET H67 167 4.211 0.342 3.001 - 4TET H68 168 4.178 0.110 2.910 - 4TET H69 169 3.757 0.163 2.919 - 4TET H70 170 4.032 -0.073 2.854 - 4TET H71 171 3.802 0.036 2.693 - 4TET H72 172 3.829 -0.202 2.877 - 4TET H73 173 3.733 -0.066 2.926 - 4TET H74 174 3.873 -0.127 3.025 - 4TET H75 175 3.823 0.383 2.691 - 4TET H76 176 3.794 0.254 2.493 - 5CAP C89 177 3.162 1.295 2.488 - 5CAP O9 178 3.281 1.209 2.485 - 5CAP H77 179 3.128 1.320 2.388 - 5CAP H78 180 3.192 1.384 2.545 - 5CAP H79 181 3.082 1.247 2.545 - 6CAP C90 182 4.216 -0.066 2.398 - 6CAP C91 183 4.209 -0.008 2.538 - 6CAP C92 184 4.219 0.145 2.544 - 6CAP C93 185 4.335 -0.059 2.610 - 6CAP O10 186 4.105 -0.052 2.625 - 6CAP C94 187 3.977 -0.017 2.601 - 6CAP O11 188 3.919 -0.012 2.497 - 6CAP H80 189 4.127 -0.035 2.341 - 6CAP H81 190 4.211 -0.175 2.407 - 6CAP H82 191 4.308 -0.034 2.351 - 6CAP H83 192 4.125 0.189 2.511 - 6CAP H84 193 4.301 0.178 2.480 - 6CAP H85 194 4.247 0.178 2.644 - 6CAP H86 195 4.335 -0.168 2.617 - 6CAP H87 196 4.422 -0.021 2.555 - 6CAP H88 197 4.340 -0.022 2.712 - 4.32400 4.32400 4.32400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132200.0 - 197 - 1TET C1 1 4.192 0.958 2.806 - 1TET O1 2 4.150 0.935 2.921 - 1TET C2 3 4.119 1.051 2.725 - 1TET C3 4 4.166 1.089 2.601 - 1TET C4 5 4.098 1.182 2.520 - 1TET C5 6 3.980 1.242 2.564 - 1TET C6 7 3.905 1.342 2.476 - 1TET C7 8 3.764 1.344 2.453 - 1TET C8 9 3.707 1.443 2.371 - 1TET C9 10 3.786 1.529 2.294 - 1TET O2 11 3.719 1.626 2.225 - 1TET C10 12 3.788 1.671 2.108 - 1TET C11 13 3.922 1.523 2.318 - 1TET C12 14 3.984 1.438 2.405 - 1TET C13 15 3.676 1.245 2.504 - 1TET C14 16 3.566 1.278 2.578 - 1TET C15 17 3.475 1.184 2.624 - 1TET C16 18 3.504 1.052 2.597 - 1TET C17 19 3.613 1.010 2.523 - 1TET C18 20 3.692 1.110 2.471 - 1TET C19 21 3.644 0.865 2.494 - 1TET N1 22 3.546 0.804 2.398 - 1TET C20 23 3.660 0.784 2.624 - 1TET C21 24 3.933 1.199 2.689 - 1TET C22 25 3.998 1.105 2.775 - 1TET H1 26 4.258 1.044 2.565 - 1TET H2 27 4.134 1.201 2.419 - 1TET H3 28 3.600 1.452 2.362 - 1TET H4 29 3.794 1.585 2.042 - 1TET H5 30 3.886 1.714 2.131 - 1TET H6 31 3.728 1.746 2.058 - 1TET H7 32 3.986 1.589 2.261 - 1TET H8 33 4.091 1.447 2.400 - 1TET H9 34 3.556 1.383 2.604 - 1TET H10 35 3.396 1.210 2.694 - 1TET H11 36 3.438 0.975 2.637 - 1TET H12 37 3.772 1.093 2.400 - 1TET H13 38 3.743 0.864 2.448 - 1TET H14 39 3.469 0.753 2.441 - 1TET H15 40 3.688 0.678 2.614 - 1TET H16 41 3.560 0.781 2.667 - 1TET H17 42 3.727 0.830 2.697 - 1TET H18 43 3.847 1.253 2.725 - 1TET H19 44 3.951 1.067 2.866 - 2TET C23 45 3.563 0.780 2.265 - 2TET O3 46 3.669 0.810 2.214 - 2TET C24 47 3.466 0.712 2.186 - 2TET C25 48 3.340 0.704 2.235 - 2TET C26 49 3.238 0.662 2.151 - 2TET C27 50 3.256 0.613 2.021 - 2TET C28 51 3.142 0.557 1.941 - 2TET C29 52 3.037 0.477 1.998 - 2TET C30 53 2.921 0.452 1.917 - 2TET C31 54 2.906 0.501 1.788 - 2TET O4 55 2.801 0.486 1.700 - 2TET C32 56 2.677 0.459 1.754 - 2TET C33 57 3.012 0.569 1.733 - 2TET C34 58 3.131 0.596 1.807 - 2TET C35 59 3.031 0.421 2.137 - 2TET C36 60 2.913 0.440 2.216 - 2TET C37 61 2.900 0.382 2.339 - 2TET C38 62 3.004 0.308 2.399 - 2TET C39 63 3.125 0.295 2.324 - 2TET C40 64 3.144 0.355 2.197 - 2TET C41 65 3.238 0.219 2.390 - 2TET N2 66 3.366 0.243 2.331 - 2TET C42 67 3.212 0.070 2.379 - 2TET C43 68 3.390 0.615 1.970 - 2TET C44 69 3.493 0.663 2.052 - 2TET H20 70 3.311 0.743 2.333 - 2TET H21 71 3.137 0.662 2.188 - 2TET H22 72 2.842 0.388 1.956 - 2TET H23 73 2.606 0.479 1.673 - 2TET H24 74 2.656 0.516 1.845 - 2TET H25 75 2.672 0.355 1.787 - 2TET H26 76 3.006 0.591 1.627 - 2TET H27 77 3.212 0.638 1.747 - 2TET H28 78 2.824 0.495 2.188 - 2TET H29 79 2.805 0.403 2.386 - 2TET H30 80 3.000 0.269 2.501 - 2TET H31 81 3.229 0.332 2.134 - 2TET H32 82 3.237 0.249 2.495 - 2TET H33 83 3.423 0.166 2.298 - 2TET H34 84 3.234 0.037 2.277 - 2TET H35 85 3.109 0.049 2.411 - 2TET H36 86 3.279 0.020 2.449 - 2TET H37 87 3.399 0.570 1.871 - 2TET H38 88 3.595 0.660 2.016 - 3TET C45 89 3.443 0.353 2.359 - 3TET O5 90 3.405 0.435 2.440 - 3TET C46 91 3.574 0.375 2.293 - 3TET C47 92 3.671 0.460 2.347 - 3TET C48 93 3.789 0.488 2.281 - 3TET C49 94 3.817 0.422 2.154 - 3TET C50 95 3.935 0.461 2.070 - 3TET C51 96 4.013 0.369 1.991 - 3TET C52 97 4.117 0.419 1.911 - 3TET C53 98 4.146 0.556 1.904 - 3TET O6 99 4.253 0.615 1.835 - 3TET C54 100 4.333 0.532 1.750 - 3TET C55 101 4.067 0.644 1.971 - 3TET C56 102 3.964 0.597 2.053 - 3TET C57 103 3.991 0.218 2.004 - 3TET C58 104 3.978 0.147 1.889 - 3TET C59 105 3.951 0.008 1.899 - 3TET C60 106 3.930 -0.044 2.027 - 3TET C61 107 3.942 0.028 2.145 - 3TET C62 108 3.980 0.160 2.135 - 3TET C63 109 3.913 -0.037 2.278 - 3TET N3 110 3.869 0.049 2.387 - 3TET C64 111 4.037 -0.107 2.331 - 3TET C65 112 3.719 0.334 2.105 - 3TET C66 113 3.600 0.314 2.173 - 3TET H39 114 3.654 0.516 2.439 - 3TET H40 115 3.858 0.560 2.323 - 3TET H41 116 4.185 0.352 1.859 - 3TET H42 117 4.378 0.453 1.811 - 3TET H43 118 4.414 0.592 1.706 - 3TET H44 119 4.273 0.487 1.671 - 3TET H45 120 4.091 0.747 1.945 - 3TET H46 121 3.910 0.669 2.113 - 3TET H47 122 3.995 0.189 1.790 - 3TET H48 123 3.944 -0.060 1.815 - 3TET H49 124 3.904 -0.149 2.030 - 3TET H50 125 3.996 0.219 2.225 - 3TET H51 126 3.830 -0.105 2.253 - 3TET H52 127 3.934 0.069 2.463 - 3TET H53 128 4.006 -0.164 2.417 - 3TET H54 129 4.118 -0.037 2.351 - 3TET H55 130 4.070 -0.183 2.261 - 3TET H56 131 3.735 0.278 2.013 - 3TET H57 132 3.532 0.237 2.136 - 4TET C67 133 3.740 0.088 2.418 - 4TET O7 134 3.648 0.044 2.345 - 4TET C68 135 3.713 0.167 2.539 - 4TET C69 136 3.586 0.165 2.601 - 4TET C70 137 3.555 0.258 2.699 - 4TET C71 138 3.647 0.336 2.760 - 4TET C72 139 3.611 0.410 2.876 - 4TET C73 140 3.685 0.415 3.001 - 4TET C74 141 3.635 0.508 3.098 - 4TET C75 142 3.527 0.590 3.080 - 4TET O8 143 3.475 0.666 3.186 - 4TET C76 144 3.524 0.650 3.318 - 4TET C77 145 3.466 0.586 2.959 - 4TET C78 146 3.503 0.502 2.858 - 4TET C79 147 3.797 0.317 3.037 - 4TET C80 148 3.912 0.355 3.115 - 4TET C81 149 4.006 0.259 3.145 - 4TET C82 150 3.994 0.130 3.110 - 4TET C83 151 3.880 0.092 3.040 - 4TET C84 152 3.786 0.186 3.001 - 4TET C85 153 3.866 -0.054 3.002 - 4TET N4 154 3.857 -0.063 2.858 - 4TET C86 155 3.737 -0.122 3.057 - 4TET C87 156 3.781 0.332 2.718 - 4TET C88 157 3.808 0.247 2.609 - 4TET H58 158 3.509 0.102 2.554 - 4TET H59 159 3.453 0.265 2.737 - 4TET H60 160 3.688 0.507 3.193 - 4TET H61 161 3.631 0.674 3.322 - 4TET H62 162 3.506 0.551 3.359 - 4TET H63 163 3.469 0.721 3.381 - 4TET H64 164 3.378 0.649 2.944 - 4TET H65 165 3.457 0.506 2.760 - 4TET H66 166 3.935 0.457 3.146 - 4TET H67 167 4.090 0.300 3.198 - 4TET H68 168 4.071 0.056 3.129 - 4TET H69 169 3.699 0.153 2.945 - 4TET H70 170 3.948 -0.115 3.036 - 4TET H71 171 3.775 -0.018 2.818 - 4TET H72 172 3.732 -0.121 3.166 - 4TET H73 173 3.740 -0.226 3.023 - 4TET H74 174 3.647 -0.074 3.016 - 4TET H75 175 3.861 0.373 2.778 - 4TET H76 176 3.910 0.262 2.574 - 5CAP C89 177 4.415 0.843 2.839 - 5CAP O9 178 4.313 0.905 2.751 - 5CAP H77 179 4.398 0.876 2.942 - 5CAP H78 180 4.516 0.881 2.822 - 5CAP H79 181 4.416 0.733 2.829 - 6CAP C90 182 4.316 -0.012 2.900 - 6CAP C91 183 4.223 -0.017 2.777 - 6CAP C92 184 4.280 -0.121 2.687 - 6CAP C93 185 4.216 0.117 2.710 - 6CAP O10 186 4.094 -0.065 2.833 - 6CAP C94 187 3.968 -0.054 2.778 - 6CAP O11 188 3.950 -0.035 2.659 - 6CAP H80 189 4.305 0.080 2.959 - 6CAP H81 190 4.422 -0.020 2.873 - 6CAP H82 191 4.291 -0.097 2.964 - 6CAP H83 192 4.243 -0.112 2.584 - 6CAP H84 193 4.259 -0.223 2.720 - 6CAP H85 194 4.388 -0.105 2.678 - 6CAP H86 195 4.172 0.189 2.781 - 6CAP H87 196 4.315 0.153 2.680 - 6CAP H88 197 4.159 0.128 2.618 - 4.33631 4.33631 4.33631 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132400.0 - 197 - 1TET C1 1 3.353 1.209 2.658 - 1TET O1 2 3.336 1.267 2.766 - 1TET C2 3 3.474 1.128 2.639 - 1TET C3 4 3.497 1.053 2.521 - 1TET C4 5 3.604 0.968 2.515 - 1TET C5 6 3.693 0.953 2.619 - 1TET C6 7 3.809 0.867 2.618 - 1TET C7 8 3.901 0.876 2.508 - 1TET C8 9 4.018 0.791 2.518 - 1TET C9 10 4.033 0.696 2.613 - 1TET O2 11 4.143 0.617 2.606 - 1TET C10 12 4.178 0.521 2.707 - 1TET C11 13 3.953 0.695 2.720 - 1TET C12 14 3.835 0.777 2.719 - 1TET C13 15 3.899 0.965 2.392 - 1TET C14 16 3.934 1.100 2.411 - 1TET C15 17 3.939 1.190 2.303 - 1TET C16 18 3.898 1.148 2.178 - 1TET C17 19 3.856 1.015 2.158 - 1TET C18 20 3.856 0.930 2.268 - 1TET C19 21 3.795 0.966 2.027 - 1TET N1 22 3.659 0.912 2.038 - 1TET C20 23 3.877 0.857 1.960 - 1TET C21 24 3.670 1.025 2.736 - 1TET C22 25 3.567 1.114 2.743 - 1TET H1 26 3.433 1.059 2.433 - 1TET H2 27 3.627 0.915 2.422 - 1TET H3 28 4.087 0.790 2.433 - 1TET H4 29 4.092 0.460 2.734 - 1TET H5 30 4.227 0.566 2.794 - 1TET H6 31 4.249 0.452 2.662 - 1TET H7 32 3.965 0.622 2.799 - 1TET H8 33 3.778 0.772 2.811 - 1TET H9 34 3.952 1.126 2.515 - 1TET H10 35 3.963 1.293 2.329 - 1TET H11 36 3.892 1.208 2.088 - 1TET H12 37 3.824 0.826 2.257 - 1TET H13 38 3.788 1.051 1.957 - 1TET H14 39 3.648 0.814 2.065 - 1TET H15 40 3.967 0.893 1.910 - 1TET H16 41 3.814 0.807 1.885 - 1TET H17 42 3.911 0.787 2.037 - 1TET H18 43 3.732 1.017 2.823 - 1TET H19 44 3.545 1.171 2.832 - 2TET C23 45 3.548 0.991 2.063 - 2TET O3 46 3.558 1.109 2.067 - 2TET C24 47 3.417 0.939 2.096 - 2TET C25 48 3.371 0.810 2.059 - 2TET C26 49 3.243 0.767 2.091 - 2TET C27 50 3.159 0.845 2.174 - 2TET C28 51 3.022 0.791 2.209 - 2TET C29 52 2.999 0.665 2.267 - 2TET C30 53 2.863 0.625 2.285 - 2TET C31 54 2.755 0.701 2.240 - 2TET O4 55 2.628 0.654 2.254 - 2TET C32 56 2.513 0.723 2.204 - 2TET C33 57 2.780 0.829 2.182 - 2TET C34 58 2.913 0.869 2.169 - 2TET C35 59 3.115 0.581 2.311 - 2TET C36 60 3.123 0.443 2.281 - 2TET C37 61 3.234 0.369 2.314 - 2TET C38 62 3.348 0.433 2.368 - 2TET C39 63 3.348 0.567 2.395 - 2TET C40 64 3.224 0.637 2.371 - 2TET C41 65 3.465 0.645 2.449 - 2TET N2 66 3.596 0.591 2.409 - 2TET C42 67 3.455 0.648 2.600 - 2TET C43 68 3.203 0.972 2.216 - 2TET C44 69 3.325 1.019 2.174 - 2TET H20 70 3.443 0.743 2.013 - 2TET H21 71 3.208 0.672 2.055 - 2TET H22 72 2.839 0.523 2.315 - 2TET H23 73 2.515 0.726 2.095 - 2TET H24 74 2.506 0.827 2.240 - 2TET H25 75 2.420 0.673 2.231 - 2TET H26 76 2.698 0.893 2.152 - 2TET H27 77 2.930 0.964 2.121 - 2TET H28 78 3.039 0.384 2.245 - 2TET H29 79 3.233 0.263 2.291 - 2TET H30 80 3.439 0.375 2.374 - 2TET H31 81 3.229 0.742 2.395 - 2TET H32 82 3.456 0.747 2.409 - 2TET H33 83 3.634 0.519 2.472 - 2TET H34 84 3.455 0.545 2.636 - 2TET H35 85 3.368 0.707 2.627 - 2TET H36 86 3.535 0.706 2.645 - 2TET H37 87 3.141 1.031 2.282 - 2TET H38 88 3.365 1.113 2.210 - 3TET C45 89 3.659 0.608 2.291 - 3TET O5 90 3.606 0.671 2.200 - 3TET C46 91 3.778 0.525 2.266 - 3TET C47 92 3.869 0.500 2.369 - 3TET C48 93 3.990 0.429 2.346 - 3TET C49 94 4.015 0.383 2.212 - 3TET C50 95 4.141 0.306 2.183 - 3TET C51 96 4.141 0.190 2.101 - 3TET C52 97 4.259 0.124 2.077 - 3TET C53 98 4.383 0.171 2.132 - 3TET O6 99 4.496 0.089 2.117 - 3TET C54 100 4.625 0.154 2.113 - 3TET C55 101 4.377 0.284 2.213 - 3TET C56 102 4.259 0.357 2.238 - 3TET C57 103 4.014 0.129 2.048 - 3TET C58 104 3.993 0.115 1.907 - 3TET C59 105 3.864 0.079 1.864 - 3TET C60 106 3.768 0.040 1.955 - 3TET C61 107 3.796 0.042 2.094 - 3TET C62 108 3.922 0.088 2.140 - 3TET C63 109 3.695 -0.001 2.187 - 3TET N3 110 3.700 0.075 2.311 - 3TET C64 111 3.715 -0.150 2.218 - 3TET C65 112 3.929 0.421 2.108 - 3TET C66 113 3.811 0.484 2.134 - 3TET H39 114 3.853 0.535 2.470 - 3TET H40 115 4.061 0.406 2.426 - 3TET H41 116 4.255 0.042 2.004 - 3TET H42 117 4.625 0.236 2.041 - 3TET H43 118 4.705 0.084 2.087 - 3TET H44 119 4.661 0.194 2.209 - 3TET H45 120 4.465 0.326 2.259 - 3TET H46 121 4.267 0.440 2.306 - 3TET H47 122 4.071 0.135 1.833 - 3TET H48 123 3.836 0.066 1.760 - 3TET H49 124 3.667 0.013 1.922 - 3TET H50 125 3.939 0.083 2.247 - 3TET H51 126 3.596 0.009 2.144 - 3TET H52 127 3.792 0.104 2.343 - 3TET H53 128 3.819 -0.181 2.236 - 3TET H54 129 3.682 -0.210 2.133 - 3TET H55 130 3.663 -0.181 2.309 - 3TET H56 131 3.953 0.395 2.005 - 3TET H57 132 3.740 0.507 2.055 - 4TET C67 133 3.590 0.103 2.394 - 4TET O7 134 3.474 0.080 2.356 - 4TET C68 135 3.610 0.179 2.522 - 4TET C69 136 3.499 0.200 2.609 - 4TET C70 137 3.511 0.266 2.735 - 4TET C71 138 3.633 0.336 2.760 - 4TET C72 139 3.646 0.424 2.882 - 4TET C73 140 3.765 0.434 2.966 - 4TET C74 141 3.773 0.535 3.062 - 4TET C75 142 3.669 0.622 3.091 - 4TET O8 143 3.681 0.717 3.183 - 4TET C76 144 3.616 0.845 3.167 - 4TET C77 145 3.549 0.603 3.023 - 4TET C78 146 3.539 0.508 2.920 - 4TET C79 147 3.878 0.341 2.958 - 4TET C80 148 4.009 0.391 2.976 - 4TET C81 149 4.116 0.303 2.957 - 4TET C82 150 4.094 0.158 2.951 - 4TET C83 151 3.963 0.112 2.946 - 4TET C84 152 3.862 0.207 2.944 - 4TET C85 153 3.926 -0.027 2.904 - 4TET N4 154 3.874 -0.034 2.771 - 4TET C86 155 3.829 -0.087 3.004 - 4TET C87 156 3.738 0.326 2.661 - 4TET C88 157 3.723 0.246 2.550 - 4TET H58 158 3.402 0.157 2.586 - 4TET H59 159 3.430 0.267 2.805 - 4TET H60 160 3.863 0.554 3.120 - 4TET H61 161 3.508 0.837 3.177 - 4TET H62 162 3.639 0.894 3.073 - 4TET H63 163 3.644 0.910 3.252 - 4TET H64 164 3.463 0.664 3.048 - 4TET H65 165 3.449 0.504 2.859 - 4TET H66 166 4.028 0.495 2.997 - 4TET H67 167 4.218 0.338 2.945 - 4TET H68 168 4.163 0.076 2.937 - 4TET H69 169 3.758 0.179 2.933 - 4TET H70 170 4.020 -0.083 2.906 - 4TET H71 171 3.779 0.001 2.761 - 4TET H72 172 3.804 -0.190 2.976 - 4TET H73 173 3.733 -0.035 3.008 - 4TET H74 174 3.873 -0.089 3.104 - 4TET H75 175 3.834 0.371 2.684 - 4TET H76 176 3.796 0.254 2.470 - 5CAP C89 177 3.159 1.313 2.573 - 5CAP O9 178 3.266 1.218 2.549 - 5CAP H77 179 3.204 1.399 2.623 - 5CAP H78 180 3.092 1.262 2.643 - 5CAP H79 181 3.108 1.345 2.482 - 6CAP C90 182 4.175 -0.090 2.435 - 6CAP C91 183 4.179 -0.005 2.564 - 6CAP C92 184 4.155 0.140 2.533 - 6CAP C93 185 4.310 -0.015 2.631 - 6CAP O10 186 4.089 -0.048 2.667 - 6CAP C94 187 3.954 -0.036 2.661 - 6CAP O11 188 3.890 -0.025 2.559 - 6CAP H80 189 4.073 -0.090 2.394 - 6CAP H81 190 4.216 -0.190 2.448 - 6CAP H82 191 4.233 -0.045 2.354 - 6CAP H83 192 4.152 0.204 2.622 - 6CAP H84 193 4.059 0.158 2.484 - 6CAP H85 194 4.233 0.183 2.470 - 6CAP H86 195 4.329 -0.122 2.648 - 6CAP H87 196 4.386 0.033 2.567 - 6CAP H88 197 4.317 0.038 2.727 - 4.33240 4.33240 4.33240 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132600.0 - 197 - 1TET C1 1 3.340 1.203 2.584 - 1TET O1 2 3.301 1.244 2.696 - 1TET C2 3 3.460 1.125 2.579 - 1TET C3 4 3.487 1.043 2.471 - 1TET C4 5 3.608 0.968 2.466 - 1TET C5 6 3.694 0.956 2.580 - 1TET C6 7 3.810 0.859 2.590 - 1TET C7 8 3.916 0.855 2.499 - 1TET C8 9 4.019 0.756 2.517 - 1TET C9 10 4.021 0.669 2.627 - 1TET O2 11 4.135 0.590 2.644 - 1TET C10 12 4.145 0.494 2.748 - 1TET C11 13 3.912 0.674 2.717 - 1TET C12 14 3.805 0.770 2.700 - 1TET C13 15 3.931 0.946 2.391 - 1TET C14 16 3.995 1.068 2.408 - 1TET C15 17 4.000 1.160 2.303 - 1TET C16 18 3.937 1.131 2.182 - 1TET C17 19 3.866 1.011 2.172 - 1TET C18 20 3.863 0.917 2.272 - 1TET C19 21 3.772 0.998 2.047 - 1TET N1 22 3.637 0.957 2.092 - 1TET C20 23 3.829 0.903 1.942 - 1TET C21 24 3.666 1.041 2.689 - 1TET C22 25 3.554 1.126 2.687 - 1TET H1 26 3.420 1.050 2.386 - 1TET H2 27 3.634 0.904 2.382 - 1TET H3 28 4.101 0.757 2.447 - 1TET H4 29 4.177 0.535 2.844 - 1TET H5 30 4.222 0.422 2.722 - 1TET H6 31 4.049 0.446 2.759 - 1TET H7 32 3.906 0.612 2.805 - 1TET H8 33 3.719 0.780 2.766 - 1TET H9 34 4.044 1.094 2.501 - 1TET H10 35 4.051 1.255 2.318 - 1TET H11 36 3.944 1.208 2.107 - 1TET H12 37 3.808 0.825 2.256 - 1TET H13 38 3.771 1.095 1.997 - 1TET H14 39 3.615 0.863 2.123 - 1TET H15 40 3.924 0.944 1.905 - 1TET H16 41 3.758 0.880 1.862 - 1TET H17 42 3.856 0.809 1.992 - 1TET H18 43 3.721 1.038 2.783 - 1TET H19 44 3.535 1.200 2.764 - 2TET C23 45 3.533 1.048 2.103 - 2TET O3 46 3.554 1.170 2.113 - 2TET C24 47 3.392 0.993 2.102 - 2TET C25 48 3.371 0.871 2.048 - 2TET C26 49 3.247 0.812 2.053 - 2TET C27 50 3.142 0.872 2.120 - 2TET C28 51 3.013 0.804 2.138 - 2TET C29 52 3.002 0.672 2.194 - 2TET C30 53 2.875 0.613 2.203 - 2TET C31 54 2.759 0.677 2.165 - 2TET O4 55 2.640 0.604 2.175 - 2TET C32 56 2.516 0.676 2.171 - 2TET C33 57 2.772 0.808 2.108 - 2TET C34 58 2.894 0.861 2.093 - 2TET C35 59 3.114 0.590 2.253 - 2TET C36 60 3.116 0.449 2.243 - 2TET C37 61 3.219 0.374 2.300 - 2TET C38 62 3.329 0.438 2.357 - 2TET C39 63 3.324 0.578 2.376 - 2TET C40 64 3.218 0.657 2.323 - 2TET C41 65 3.443 0.660 2.437 - 2TET N2 66 3.567 0.601 2.411 - 2TET C42 67 3.422 0.664 2.586 - 2TET C43 68 3.160 1.002 2.162 - 2TET C44 69 3.287 1.067 2.158 - 2TET H20 70 3.450 0.826 1.989 - 2TET H21 71 3.227 0.719 2.001 - 2TET H22 72 2.854 0.512 2.238 - 2TET H23 73 2.478 0.713 2.075 - 2TET H24 74 2.529 0.764 2.234 - 2TET H25 75 2.440 0.616 2.218 - 2TET H26 76 2.686 0.864 2.073 - 2TET H27 77 2.910 0.962 2.054 - 2TET H28 78 3.041 0.388 2.194 - 2TET H29 79 3.225 0.266 2.295 - 2TET H30 80 3.406 0.381 2.408 - 2TET H31 81 3.217 0.763 2.343 - 2TET H32 82 3.443 0.761 2.398 - 2TET H33 83 3.598 0.526 2.474 - 2TET H34 84 3.428 0.565 2.630 - 2TET H35 85 3.321 0.696 2.613 - 2TET H36 86 3.494 0.730 2.636 - 2TET H37 87 3.078 1.057 2.204 - 2TET H38 88 3.293 1.168 2.198 - 3TET C45 89 3.643 0.619 2.292 - 3TET O5 90 3.597 0.697 2.207 - 3TET C46 91 3.771 0.549 2.269 - 3TET C47 92 3.851 0.498 2.372 - 3TET C48 93 3.971 0.432 2.349 - 3TET C49 94 4.016 0.404 2.215 - 3TET C50 95 4.143 0.329 2.187 - 3TET C51 96 4.139 0.210 2.113 - 3TET C52 97 4.260 0.143 2.093 - 3TET C53 98 4.379 0.193 2.141 - 3TET O6 99 4.491 0.109 2.131 - 3TET C54 100 4.584 0.160 2.033 - 3TET C55 101 4.383 0.310 2.215 - 3TET C56 102 4.264 0.385 2.237 - 3TET C57 103 4.013 0.140 2.078 - 3TET C58 104 3.990 0.118 1.943 - 3TET C59 105 3.862 0.058 1.912 - 3TET C60 106 3.771 0.012 2.006 - 3TET C61 107 3.798 0.038 2.139 - 3TET C62 108 3.915 0.108 2.171 - 3TET C63 109 3.683 -0.001 2.236 - 3TET N3 110 3.692 0.086 2.348 - 3TET C64 111 3.699 -0.148 2.277 - 3TET C65 112 3.933 0.452 2.108 - 3TET C66 113 3.819 0.532 2.137 - 3TET H39 114 3.819 0.504 2.475 - 3TET H40 115 4.024 0.393 2.435 - 3TET H41 116 4.256 0.045 2.045 - 3TET H42 117 4.540 0.140 1.936 - 3TET H43 118 4.679 0.106 2.038 - 3TET H44 119 4.603 0.266 2.055 - 3TET H45 120 4.479 0.340 2.255 - 3TET H46 121 4.277 0.480 2.288 - 3TET H47 122 4.061 0.154 1.870 - 3TET H48 123 3.840 0.038 1.807 - 3TET H49 124 3.674 -0.031 1.981 - 3TET H50 125 3.928 0.145 2.272 - 3TET H51 126 3.589 0.028 2.187 - 3TET H52 127 3.783 0.103 2.389 - 3TET H53 128 3.798 -0.159 2.321 - 3TET H54 129 3.701 -0.213 2.188 - 3TET H55 130 3.621 -0.169 2.350 - 3TET H56 131 3.966 0.436 2.005 - 3TET H57 132 3.757 0.564 2.055 - 4TET C67 133 3.585 0.135 2.420 - 4TET O7 134 3.467 0.104 2.396 - 4TET C68 135 3.612 0.216 2.535 - 4TET C69 136 3.508 0.254 2.622 - 4TET C70 137 3.538 0.328 2.734 - 4TET C71 138 3.666 0.365 2.771 - 4TET C72 139 3.687 0.450 2.897 - 4TET C73 140 3.784 0.424 2.995 - 4TET C74 141 3.785 0.503 3.110 - 4TET C75 142 3.709 0.614 3.127 - 4TET O8 143 3.711 0.701 3.229 - 4TET C76 144 3.748 0.658 3.360 - 4TET C77 145 3.623 0.648 3.025 - 4TET C78 146 3.605 0.564 2.914 - 4TET C79 147 3.884 0.313 2.992 - 4TET C80 148 4.012 0.325 3.045 - 4TET C81 149 4.102 0.214 3.042 - 4TET C82 150 4.071 0.091 2.983 - 4TET C83 151 3.938 0.075 2.934 - 4TET C84 152 3.846 0.186 2.940 - 4TET C85 153 3.897 -0.058 2.866 - 4TET N4 154 3.866 -0.029 2.724 - 4TET C86 155 3.780 -0.114 2.941 - 4TET C87 156 3.772 0.331 2.678 - 4TET C88 157 3.744 0.261 2.565 - 4TET H58 158 3.404 0.232 2.600 - 4TET H59 159 3.452 0.367 2.789 - 4TET H60 160 3.855 0.476 3.189 - 4TET H61 161 3.691 0.570 3.393 - 4TET H62 162 3.739 0.737 3.435 - 4TET H63 163 3.854 0.632 3.355 - 4TET H64 164 3.570 0.742 3.039 - 4TET H65 165 3.542 0.600 2.834 - 4TET H66 166 4.046 0.416 3.093 - 4TET H67 167 4.201 0.235 3.081 - 4TET H68 168 4.145 0.012 2.976 - 4TET H69 169 3.745 0.163 2.906 - 4TET H70 170 3.979 -0.129 2.873 - 4TET H71 171 3.780 0.022 2.702 - 4TET H72 172 3.752 -0.210 2.897 - 4TET H73 173 3.685 -0.060 2.932 - 4TET H74 174 3.809 -0.127 3.045 - 4TET H75 175 3.874 0.364 2.689 - 4TET H76 176 3.824 0.233 2.499 - 5CAP C89 177 3.141 1.264 2.488 - 5CAP O9 178 3.276 1.230 2.467 - 5CAP H77 179 3.088 1.185 2.541 - 5CAP H78 180 3.101 1.287 2.389 - 5CAP H79 181 3.141 1.356 2.548 - 6CAP C90 182 4.212 -0.055 2.456 - 6CAP C91 183 4.204 0.019 2.598 - 6CAP C92 184 4.189 0.167 2.569 - 6CAP C93 185 4.333 0.004 2.680 - 6CAP O10 186 4.102 -0.043 2.673 - 6CAP C94 187 3.973 -0.011 2.639 - 6CAP O11 188 3.940 0.031 2.528 - 6CAP H80 189 4.288 -0.014 2.390 - 6CAP H81 190 4.120 -0.051 2.398 - 6CAP H82 191 4.244 -0.159 2.465 - 6CAP H83 192 4.148 0.208 2.662 - 6CAP H84 193 4.113 0.190 2.494 - 6CAP H85 194 4.287 0.208 2.543 - 6CAP H86 195 4.358 -0.101 2.697 - 6CAP H87 196 4.422 0.044 2.630 - 6CAP H88 197 4.327 0.055 2.777 - 4.32522 4.32522 4.32522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 133000.0 - 197 - 1TET C1 1 3.382 1.152 2.235 - 1TET O1 2 3.291 1.103 2.298 - 1TET C2 3 3.497 1.210 2.309 - 1TET C3 4 3.613 1.254 2.242 - 1TET C4 5 3.720 1.299 2.314 - 1TET C5 6 3.732 1.296 2.456 - 1TET C6 7 3.846 1.346 2.532 - 1TET C7 8 3.888 1.288 2.653 - 1TET C8 9 3.985 1.361 2.730 - 1TET C9 10 4.043 1.478 2.681 - 1TET O2 11 4.136 1.543 2.762 - 1TET C10 12 4.197 1.656 2.710 - 1TET C11 13 4.008 1.524 2.558 - 1TET C12 14 3.912 1.461 2.484 - 1TET C13 15 3.838 1.165 2.708 - 1TET C14 16 3.770 1.166 2.832 - 1TET C15 17 3.718 1.040 2.875 - 1TET C16 18 3.732 0.921 2.797 - 1TET C17 19 3.797 0.926 2.675 - 1TET C18 20 3.848 1.046 2.631 - 1TET C19 21 3.811 0.800 2.592 - 1TET N1 22 3.693 0.782 2.508 - 1TET C20 23 3.818 0.669 2.671 - 1TET C21 24 3.616 1.260 2.519 - 1TET C22 25 3.501 1.212 2.450 - 1TET H1 26 3.620 1.262 2.134 - 1TET H2 27 3.804 1.327 2.251 - 1TET H3 28 4.023 1.314 2.820 - 1TET H4 29 4.263 1.640 2.623 - 1TET H5 30 4.263 1.700 2.787 - 1TET H6 31 4.121 1.730 2.683 - 1TET H7 32 4.053 1.610 2.510 - 1TET H8 33 3.886 1.505 2.388 - 1TET H9 34 3.761 1.252 2.898 - 1TET H10 35 3.658 1.045 2.965 - 1TET H11 36 3.690 0.831 2.840 - 1TET H12 37 3.881 1.055 2.528 - 1TET H13 38 3.898 0.811 2.525 - 1TET H14 39 3.606 0.765 2.560 - 1TET H15 40 3.723 0.654 2.722 - 1TET H16 41 3.900 0.668 2.744 - 1TET H17 42 3.832 0.580 2.608 - 1TET H18 43 3.613 1.265 2.627 - 1TET H19 44 3.414 1.177 2.506 - 2TET C23 45 3.693 0.763 2.366 - 2TET O3 46 3.806 0.759 2.313 - 2TET C24 47 3.573 0.751 2.289 - 2TET C25 48 3.446 0.792 2.336 - 2TET C26 49 3.326 0.756 2.269 - 2TET C27 50 3.323 0.703 2.146 - 2TET C28 51 3.199 0.676 2.063 - 2TET C29 52 3.081 0.611 2.111 - 2TET C30 53 2.967 0.580 2.027 - 2TET C31 54 2.981 0.616 1.885 - 2TET O4 55 2.866 0.594 1.811 - 2TET C32 56 2.873 0.628 1.672 - 2TET C33 57 3.102 0.683 1.843 - 2TET C34 58 3.209 0.712 1.930 - 2TET C35 59 3.068 0.565 2.247 - 2TET C36 60 2.964 0.606 2.327 - 2TET C37 61 2.944 0.561 2.455 - 2TET C38 62 3.037 0.464 2.509 - 2TET C39 63 3.144 0.417 2.433 - 2TET C40 64 3.153 0.471 2.301 - 2TET C41 65 3.232 0.306 2.483 - 2TET N2 66 3.358 0.292 2.405 - 2TET C42 67 3.160 0.177 2.467 - 2TET C43 68 3.447 0.676 2.089 - 2TET C44 69 3.570 0.694 2.160 - 2TET H20 70 3.441 0.833 2.436 - 2TET H21 71 3.231 0.775 2.318 - 2TET H22 72 2.881 0.525 2.066 - 2TET H23 73 2.957 0.584 1.618 - 2TET H24 74 2.881 0.737 1.667 - 2TET H25 75 2.778 0.603 1.626 - 2TET H26 76 3.115 0.714 1.739 - 2TET H27 77 3.301 0.751 1.887 - 2TET H28 78 2.895 0.676 2.280 - 2TET H29 79 2.861 0.600 2.513 - 2TET H30 80 3.018 0.426 2.608 - 2TET H31 81 3.229 0.439 2.229 - 2TET H32 82 3.256 0.320 2.588 - 2TET H33 83 3.386 0.206 2.358 - 2TET H34 84 3.098 0.157 2.379 - 2TET H35 85 3.087 0.166 2.548 - 2TET H36 86 3.237 0.099 2.478 - 2TET H37 87 3.445 0.623 1.994 - 2TET H38 88 3.661 0.658 2.114 - 3TET C45 89 3.463 0.382 2.414 - 3TET O5 90 3.461 0.476 2.490 - 3TET C46 91 3.577 0.376 2.316 - 3TET C47 92 3.699 0.440 2.349 - 3TET C48 93 3.811 0.421 2.269 - 3TET C49 94 3.809 0.347 2.144 - 3TET C50 95 3.933 0.349 2.059 - 3TET C51 96 3.976 0.238 1.983 - 3TET C52 97 4.098 0.252 1.910 - 3TET C53 98 4.168 0.371 1.899 - 3TET O6 99 4.287 0.375 1.828 - 3TET C54 100 4.354 0.506 1.808 - 3TET C55 101 4.128 0.478 1.980 - 3TET C56 102 4.006 0.467 2.050 - 3TET C57 103 3.912 0.110 1.984 - 3TET C58 104 3.872 0.037 1.870 - 3TET C59 105 3.799 -0.079 1.885 - 3TET C60 106 3.781 -0.131 2.009 - 3TET C61 107 3.814 -0.065 2.128 - 3TET C62 108 3.886 0.053 2.113 - 3TET C63 109 3.801 -0.134 2.264 - 3TET N3 110 3.797 -0.038 2.373 - 3TET C64 111 3.917 -0.224 2.290 - 3TET C65 112 3.687 0.291 2.109 - 3TET C66 113 3.573 0.303 2.193 - 3TET H39 114 3.704 0.506 2.435 - 3TET H40 115 3.905 0.457 2.310 - 3TET H41 116 4.127 0.171 1.843 - 3TET H42 117 4.437 0.493 1.739 - 3TET H43 118 4.396 0.538 1.903 - 3TET H44 119 4.276 0.580 1.781 - 3TET H45 120 4.175 0.574 2.001 - 3TET H46 121 3.977 0.555 2.106 - 3TET H47 122 3.875 0.079 1.770 - 3TET H48 123 3.759 -0.130 1.797 - 3TET H49 124 3.726 -0.223 2.006 - 3TET H50 125 3.920 0.108 2.201 - 3TET H51 126 3.707 -0.192 2.268 - 3TET H52 127 3.874 -0.043 2.440 - 3TET H53 128 4.009 -0.166 2.285 - 3TET H54 129 3.927 -0.294 2.206 - 3TET H55 130 3.905 -0.273 2.387 - 3TET H56 131 3.677 0.237 2.016 - 3TET H57 132 3.476 0.256 2.173 - 4TET C67 133 3.684 0.011 2.431 - 4TET O7 134 3.579 -0.015 2.372 - 4TET C68 135 3.679 0.107 2.545 - 4TET C69 136 3.555 0.136 2.612 - 4TET C70 137 3.555 0.229 2.715 - 4TET C71 138 3.674 0.295 2.759 - 4TET C72 139 3.665 0.402 2.873 - 4TET C73 140 3.776 0.431 2.958 - 4TET C74 141 3.764 0.532 3.058 - 4TET C75 142 3.644 0.602 3.079 - 4TET O8 143 3.625 0.704 3.169 - 4TET C76 144 3.738 0.754 3.245 - 4TET C77 145 3.534 0.566 3.002 - 4TET C78 146 3.548 0.472 2.904 - 4TET C79 147 3.904 0.348 2.963 - 4TET C80 148 4.031 0.407 2.964 - 4TET C81 149 4.143 0.326 2.972 - 4TET C82 150 4.133 0.186 2.970 - 4TET C83 151 4.006 0.124 2.961 - 4TET C84 152 3.895 0.210 2.966 - 4TET C85 153 3.991 -0.025 2.944 - 4TET N4 154 3.949 -0.053 2.805 - 4TET C86 155 3.891 -0.083 3.049 - 4TET C87 156 3.794 0.268 2.686 - 4TET C88 157 3.791 0.176 2.578 - 4TET H58 158 3.465 0.086 2.576 - 4TET H59 159 3.462 0.250 2.766 - 4TET H60 160 3.858 0.553 3.107 - 4TET H61 161 3.781 0.670 3.300 - 4TET H62 162 3.696 0.828 3.315 - 4TET H63 163 3.807 0.816 3.188 - 4TET H64 164 3.443 0.619 3.023 - 4TET H65 165 3.460 0.438 2.851 - 4TET H66 166 4.039 0.515 2.957 - 4TET H67 167 4.240 0.374 2.982 - 4TET H68 168 4.222 0.125 2.971 - 4TET H69 169 3.797 0.164 2.968 - 4TET H70 170 4.091 -0.060 2.970 - 4TET H71 171 3.865 -0.002 2.776 - 4TET H72 172 3.903 -0.192 3.045 - 4TET H73 173 3.787 -0.058 3.035 - 4TET H74 174 3.928 -0.037 3.142 - 4TET H75 175 3.885 0.321 2.710 - 4TET H76 176 3.888 0.159 2.532 - 5CAP C89 177 3.280 1.100 2.034 - 5CAP O9 178 3.395 1.147 2.101 - 5CAP H77 179 3.298 1.089 1.928 - 5CAP H78 180 3.205 1.177 2.054 - 5CAP H79 181 3.250 1.002 2.074 - 6CAP C90 182 4.387 -0.186 2.746 - 6CAP C91 183 4.265 -0.168 2.661 - 6CAP C92 184 4.225 -0.304 2.607 - 6CAP C93 185 4.301 -0.064 2.549 - 6CAP O10 186 4.164 -0.117 2.754 - 6CAP C94 187 4.043 -0.072 2.711 - 6CAP O11 188 4.004 -0.062 2.595 - 6CAP H80 189 4.356 -0.230 2.841 - 6CAP H81 190 4.432 -0.088 2.769 - 6CAP H82 191 4.462 -0.244 2.691 - 6CAP H83 192 4.133 -0.288 2.550 - 6CAP H84 193 4.190 -0.365 2.691 - 6CAP H85 194 4.298 -0.352 2.542 - 6CAP H86 195 4.404 -0.077 2.511 - 6CAP H87 196 4.230 -0.070 2.467 - 6CAP H88 197 4.296 0.038 2.587 - 4.32069 4.32069 4.32069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 133200.0 - 197 - 1TET C1 1 3.353 1.148 2.287 - 1TET O1 2 3.259 1.101 2.348 - 1TET C2 3 3.467 1.200 2.364 - 1TET C3 4 3.575 1.262 2.295 - 1TET C4 5 3.689 1.308 2.365 - 1TET C5 6 3.688 1.308 2.501 - 1TET C6 7 3.798 1.366 2.576 - 1TET C7 8 3.864 1.293 2.674 - 1TET C8 9 3.960 1.361 2.746 - 1TET C9 10 4.000 1.493 2.720 - 1TET O2 11 4.112 1.548 2.781 - 1TET C10 12 4.117 1.696 2.786 - 1TET C11 13 3.937 1.555 2.610 - 1TET C12 14 3.833 1.498 2.545 - 1TET C13 15 3.837 1.158 2.707 - 1TET C14 16 3.808 1.115 2.835 - 1TET C15 17 3.783 0.982 2.855 - 1TET C16 18 3.804 0.890 2.756 - 1TET C17 19 3.841 0.925 2.629 - 1TET C18 20 3.858 1.062 2.604 - 1TET C19 21 3.875 0.830 2.517 - 1TET N1 22 3.744 0.791 2.447 - 1TET C20 23 3.947 0.700 2.563 - 1TET C21 24 3.582 1.248 2.572 - 1TET C22 25 3.475 1.191 2.508 - 1TET H1 26 3.567 1.263 2.186 - 1TET H2 27 3.772 1.343 2.306 - 1TET H3 28 4.016 1.313 2.824 - 1TET H4 29 4.019 1.739 2.808 - 1TET H5 30 4.149 1.727 2.685 - 1TET H6 31 4.193 1.730 2.857 - 1TET H7 32 3.966 1.658 2.587 - 1TET H8 33 3.778 1.556 2.472 - 1TET H9 34 3.790 1.187 2.914 - 1TET H10 35 3.756 0.949 2.954 - 1TET H11 36 3.776 0.787 2.777 - 1TET H12 37 3.887 1.100 2.506 - 1TET H13 38 3.938 0.879 2.443 - 1TET H14 39 3.658 0.787 2.501 - 1TET H15 40 3.883 0.637 2.625 - 1TET H16 41 4.026 0.730 2.633 - 1TET H17 42 3.982 0.646 2.474 - 1TET H18 43 3.583 1.242 2.679 - 1TET H19 44 3.402 1.140 2.570 - 2TET C23 45 3.733 0.776 2.309 - 2TET O3 46 3.832 0.789 2.238 - 2TET C24 47 3.598 0.753 2.256 - 2TET C25 48 3.480 0.800 2.311 - 2TET C26 49 3.357 0.774 2.254 - 2TET C27 50 3.342 0.714 2.126 - 2TET C28 51 3.211 0.682 2.054 - 2TET C29 52 3.098 0.612 2.112 - 2TET C30 53 2.981 0.601 2.032 - 2TET C31 54 2.980 0.657 1.903 - 2TET O4 55 2.868 0.631 1.824 - 2TET C32 56 2.833 0.710 1.716 - 2TET C33 57 3.095 0.725 1.850 - 2TET C34 58 3.210 0.736 1.928 - 2TET C35 59 3.090 0.567 2.250 - 2TET C36 60 2.970 0.587 2.323 - 2TET C37 61 2.955 0.535 2.454 - 2TET C38 62 3.060 0.470 2.509 - 2TET C39 63 3.182 0.445 2.436 - 2TET C40 64 3.191 0.498 2.308 - 2TET C41 65 3.290 0.355 2.497 - 2TET N2 66 3.406 0.343 2.406 - 2TET C42 67 3.223 0.214 2.510 - 2TET C43 68 3.463 0.671 2.071 - 2TET C44 69 3.590 0.690 2.130 - 2TET H20 70 3.474 0.867 2.396 - 2TET H21 71 3.271 0.815 2.305 - 2TET H22 72 2.891 0.554 2.068 - 2TET H23 73 2.723 0.721 1.710 - 2TET H24 74 2.879 0.674 1.624 - 2TET H25 75 2.862 0.815 1.730 - 2TET H26 76 3.104 0.771 1.753 - 2TET H27 77 3.298 0.790 1.895 - 2TET H28 78 2.886 0.642 2.282 - 2TET H29 79 2.862 0.543 2.509 - 2TET H30 80 3.059 0.446 2.615 - 2TET H31 81 3.278 0.472 2.249 - 2TET H32 82 3.320 0.389 2.596 - 2TET H33 83 3.437 0.251 2.373 - 2TET H34 84 3.128 0.219 2.566 - 2TET H35 85 3.287 0.139 2.557 - 2TET H36 86 3.195 0.171 2.414 - 2TET H37 87 3.461 0.609 1.982 - 2TET H38 88 3.675 0.639 2.087 - 3TET C45 89 3.508 0.435 2.406 - 3TET O5 90 3.491 0.531 2.481 - 3TET C46 91 3.618 0.418 2.311 - 3TET C47 92 3.745 0.459 2.349 - 3TET C48 93 3.854 0.434 2.254 - 3TET C49 94 3.826 0.368 2.129 - 3TET C50 95 3.934 0.346 2.033 - 3TET C51 96 3.965 0.220 1.965 - 3TET C52 97 4.064 0.211 1.873 - 3TET C53 98 4.153 0.317 1.851 - 3TET O6 99 4.255 0.315 1.761 - 3TET C54 100 4.260 0.213 1.659 - 3TET C55 101 4.133 0.438 1.918 - 3TET C56 102 4.023 0.454 2.001 - 3TET C57 103 3.890 0.098 1.991 - 3TET C58 104 3.819 0.036 1.889 - 3TET C59 105 3.748 -0.078 1.911 - 3TET C60 106 3.758 -0.143 2.036 - 3TET C61 107 3.832 -0.089 2.144 - 3TET C62 108 3.904 0.031 2.116 - 3TET C63 109 3.833 -0.152 2.281 - 3TET N3 110 3.820 -0.056 2.387 - 3TET C64 111 3.967 -0.229 2.286 - 3TET C65 112 3.698 0.324 2.096 - 3TET C66 113 3.599 0.356 2.191 - 3TET H39 114 3.769 0.507 2.443 - 3TET H40 115 3.955 0.457 2.284 - 3TET H41 116 4.080 0.116 1.822 - 3TET H42 117 4.156 0.191 1.633 - 3TET H43 118 4.311 0.121 1.689 - 3TET H44 119 4.307 0.258 1.572 - 3TET H45 120 4.205 0.516 1.896 - 3TET H46 121 4.000 0.554 2.036 - 3TET H47 122 3.816 0.087 1.793 - 3TET H48 123 3.687 -0.114 1.828 - 3TET H49 124 3.686 -0.223 2.058 - 3TET H50 125 3.968 0.077 2.191 - 3TET H51 126 3.746 -0.218 2.278 - 3TET H52 127 3.887 -0.063 2.463 - 3TET H53 128 4.043 -0.153 2.313 - 3TET H54 129 3.992 -0.281 2.194 - 3TET H55 130 3.958 -0.305 2.364 - 3TET H56 131 3.680 0.267 2.006 - 3TET H57 132 3.499 0.322 2.164 - 4TET C67 133 3.702 0.005 2.417 - 4TET O7 134 3.598 -0.014 2.354 - 4TET C68 135 3.692 0.105 2.533 - 4TET C69 136 3.578 0.129 2.607 - 4TET C70 137 3.573 0.214 2.723 - 4TET C71 138 3.687 0.285 2.747 - 4TET C72 139 3.695 0.387 2.855 - 4TET C73 140 3.799 0.398 2.957 - 4TET C74 141 3.786 0.506 3.046 - 4TET C75 142 3.687 0.603 3.039 - 4TET O8 143 3.692 0.708 3.135 - 4TET C76 144 3.577 0.788 3.163 - 4TET C77 145 3.588 0.595 2.937 - 4TET C78 146 3.592 0.489 2.845 - 4TET C79 147 3.902 0.298 2.979 - 4TET C80 148 4.036 0.342 3.007 - 4TET C81 149 4.142 0.248 3.023 - 4TET C82 150 4.107 0.112 3.030 - 4TET C83 151 3.975 0.066 3.001 - 4TET C84 152 3.878 0.163 2.974 - 4TET C85 153 3.956 -0.086 2.985 - 4TET N4 154 3.928 -0.095 2.837 - 4TET C86 155 3.838 -0.140 3.074 - 4TET C87 156 3.800 0.270 2.676 - 4TET C88 157 3.805 0.187 2.567 - 4TET H58 158 3.492 0.069 2.579 - 4TET H59 159 3.486 0.237 2.784 - 4TET H60 160 3.859 0.523 3.125 - 4TET H61 161 3.493 0.722 3.186 - 4TET H62 162 3.553 0.854 3.078 - 4TET H63 163 3.595 0.855 3.248 - 4TET H64 164 3.502 0.658 2.917 - 4TET H65 165 3.526 0.486 2.758 - 4TET H66 166 4.060 0.448 3.015 - 4TET H67 167 4.242 0.287 3.039 - 4TET H68 168 4.187 0.039 3.037 - 4TET H69 169 3.777 0.133 2.947 - 4TET H70 170 4.051 -0.128 3.016 - 4TET H71 171 3.855 -0.035 2.799 - 4TET H72 172 3.746 -0.082 3.056 - 4TET H73 173 3.864 -0.120 3.179 - 4TET H74 174 3.821 -0.246 3.056 - 4TET H75 175 3.890 0.331 2.688 - 4TET H76 176 3.892 0.186 2.502 - 5CAP C89 177 3.250 1.104 2.068 - 5CAP O9 178 3.357 1.156 2.149 - 5CAP H77 179 3.231 1.154 1.972 - 5CAP H78 180 3.156 1.110 2.125 - 5CAP H79 181 3.267 0.998 2.047 - 6CAP C90 182 4.396 -0.129 2.777 - 6CAP C91 183 4.269 -0.116 2.697 - 6CAP C92 184 4.259 -0.221 2.587 - 6CAP C93 185 4.267 0.027 2.644 - 6CAP O10 186 4.159 -0.138 2.786 - 6CAP C94 187 4.032 -0.101 2.744 - 6CAP O11 188 3.992 -0.083 2.627 - 6CAP H80 189 4.482 -0.099 2.718 - 6CAP H81 190 4.416 -0.231 2.814 - 6CAP H82 191 4.394 -0.066 2.867 - 6CAP H83 192 4.346 -0.212 2.520 - 6CAP H84 193 4.173 -0.220 2.522 - 6CAP H85 194 4.260 -0.320 2.632 - 6CAP H86 195 4.277 0.098 2.727 - 6CAP H87 196 4.350 0.044 2.575 - 6CAP H88 197 4.181 0.057 2.583 - 4.33130 4.33130 4.33130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 133800.0 - 197 - 1TET C1 1 3.375 1.219 2.565 - 1TET O1 2 3.345 1.283 2.662 - 1TET C2 3 3.496 1.136 2.570 - 1TET C3 4 3.517 1.039 2.472 - 1TET C4 5 3.627 0.959 2.479 - 1TET C5 6 3.708 0.957 2.596 - 1TET C6 7 3.826 0.866 2.603 - 1TET C7 8 3.928 0.867 2.503 - 1TET C8 9 4.029 0.776 2.503 - 1TET C9 10 4.030 0.670 2.603 - 1TET O2 11 4.139 0.589 2.606 - 1TET C10 12 4.131 0.463 2.675 - 1TET C11 13 3.928 0.671 2.699 - 1TET C12 14 3.829 0.765 2.704 - 1TET C13 15 3.927 0.962 2.391 - 1TET C14 16 3.961 1.104 2.410 - 1TET C15 17 3.957 1.190 2.297 - 1TET C16 18 3.913 1.141 2.174 - 1TET C17 19 3.873 1.010 2.158 - 1TET C18 20 3.888 0.916 2.265 - 1TET C19 21 3.811 0.971 2.027 - 1TET N1 22 3.664 0.947 2.046 - 1TET C20 23 3.891 0.867 1.956 - 1TET C21 24 3.676 1.042 2.703 - 1TET C22 25 3.576 1.138 2.690 - 1TET H1 26 3.459 1.031 2.380 - 1TET H2 27 3.651 0.889 2.400 - 1TET H3 28 4.111 0.773 2.431 - 1TET H4 29 4.030 0.423 2.671 - 1TET H5 30 4.161 0.486 2.778 - 1TET H6 31 4.202 0.390 2.634 - 1TET H7 32 3.922 0.592 2.775 - 1TET H8 33 3.753 0.756 2.782 - 1TET H9 34 3.997 1.149 2.502 - 1TET H10 35 3.988 1.293 2.308 - 1TET H11 36 3.904 1.203 2.086 - 1TET H12 37 3.856 0.814 2.251 - 1TET H13 38 3.808 1.062 1.967 - 1TET H14 39 3.642 0.860 2.095 - 1TET H15 40 3.848 0.859 1.855 - 1TET H16 41 3.874 0.770 2.004 - 1TET H17 42 3.997 0.896 1.950 - 1TET H18 43 3.737 1.036 2.793 - 1TET H19 44 3.566 1.215 2.767 - 2TET C23 45 3.567 1.038 2.039 - 2TET O3 46 3.588 1.150 2.004 - 2TET C24 47 3.430 0.983 2.075 - 2TET C25 48 3.398 0.847 2.054 - 2TET C26 49 3.271 0.793 2.084 - 2TET C27 50 3.173 0.875 2.134 - 2TET C28 51 3.035 0.829 2.159 - 2TET C29 52 3.007 0.706 2.227 - 2TET C30 53 2.868 0.673 2.233 - 2TET C31 54 2.775 0.771 2.202 - 2TET O4 55 2.642 0.741 2.246 - 2TET C32 56 2.564 0.850 2.297 - 2TET C33 57 2.800 0.893 2.144 - 2TET C34 58 2.933 0.921 2.121 - 2TET C35 59 3.107 0.607 2.275 - 2TET C36 60 3.106 0.468 2.249 - 2TET C37 61 3.213 0.384 2.290 - 2TET C38 62 3.322 0.440 2.364 - 2TET C39 63 3.327 0.575 2.393 - 2TET C40 64 3.218 0.660 2.348 - 2TET C41 65 3.451 0.630 2.467 - 2TET N2 66 3.581 0.576 2.422 - 2TET C42 67 3.428 0.608 2.616 - 2TET C43 68 3.208 1.010 2.168 - 2TET C44 69 3.327 1.063 2.136 - 2TET H20 70 3.469 0.781 2.006 - 2TET H21 71 3.250 0.687 2.067 - 2TET H22 72 2.828 0.587 2.284 - 2TET H23 73 2.534 0.917 2.216 - 2TET H24 74 2.617 0.906 2.374 - 2TET H25 75 2.474 0.806 2.341 - 2TET H26 76 2.727 0.967 2.111 - 2TET H27 77 2.968 1.012 2.071 - 2TET H28 78 3.031 0.414 2.191 - 2TET H29 79 3.214 0.283 2.251 - 2TET H30 80 3.406 0.373 2.382 - 2TET H31 81 3.215 0.766 2.372 - 2TET H32 82 3.449 0.738 2.450 - 2TET H33 83 3.608 0.487 2.465 - 2TET H34 84 3.336 0.655 2.649 - 2TET H35 85 3.509 0.658 2.668 - 2TET H36 86 3.425 0.503 2.645 - 2TET H37 87 3.134 1.074 2.216 - 2TET H38 88 3.353 1.167 2.154 - 3TET C45 89 3.649 0.609 2.307 - 3TET O5 90 3.608 0.702 2.241 - 3TET C46 91 3.774 0.536 2.281 - 3TET C47 92 3.866 0.490 2.381 - 3TET C48 93 3.980 0.416 2.344 - 3TET C49 94 4.005 0.389 2.210 - 3TET C50 95 4.128 0.324 2.178 - 3TET C51 96 4.141 0.204 2.110 - 3TET C52 97 4.261 0.156 2.064 - 3TET C53 98 4.382 0.229 2.090 - 3TET O6 99 4.501 0.172 2.045 - 3TET C54 100 4.604 0.268 2.017 - 3TET C55 101 4.377 0.344 2.165 - 3TET C56 102 4.252 0.394 2.204 - 3TET C57 103 4.024 0.115 2.080 - 3TET C58 104 4.001 0.075 1.947 - 3TET C59 105 3.897 -0.017 1.919 - 3TET C60 106 3.808 -0.052 2.023 - 3TET C61 107 3.832 -0.013 2.157 - 3TET C62 108 3.940 0.072 2.184 - 3TET C63 109 3.729 -0.057 2.258 - 3TET N3 110 3.721 0.050 2.362 - 3TET C64 111 3.773 -0.193 2.306 - 3TET C65 112 3.916 0.431 2.113 - 3TET C66 113 3.798 0.504 2.143 - 3TET H39 114 3.850 0.515 2.486 - 3TET H40 115 4.047 0.393 2.427 - 3TET H41 116 4.262 0.068 2.001 - 3TET H42 117 4.564 0.342 1.946 - 3TET H43 118 4.686 0.223 1.959 - 3TET H44 119 4.647 0.307 2.108 - 3TET H45 120 4.462 0.407 2.189 - 3TET H46 121 4.247 0.490 2.253 - 3TET H47 122 4.069 0.106 1.868 - 3TET H48 123 3.891 -0.058 1.819 - 3TET H49 124 3.723 -0.119 2.010 - 3TET H50 125 3.945 0.110 2.285 - 3TET H51 126 3.634 -0.060 2.206 - 3TET H52 127 3.799 0.062 2.427 - 3TET H53 128 3.753 -0.266 2.226 - 3TET H54 129 3.720 -0.229 2.394 - 3TET H55 130 3.878 -0.190 2.340 - 3TET H56 131 3.940 0.409 2.010 - 3TET H57 132 3.736 0.539 2.062 - 4TET C67 133 3.605 0.105 2.410 - 4TET O7 134 3.499 0.074 2.356 - 4TET C68 135 3.601 0.185 2.538 - 4TET C69 136 3.489 0.172 2.623 - 4TET C70 137 3.484 0.238 2.749 - 4TET C71 138 3.592 0.322 2.789 - 4TET C72 139 3.588 0.391 2.918 - 4TET C73 140 3.701 0.415 2.999 - 4TET C74 141 3.683 0.482 3.120 - 4TET C75 142 3.563 0.548 3.156 - 4TET O8 143 3.564 0.623 3.271 - 4TET C76 144 3.444 0.698 3.307 - 4TET C77 145 3.459 0.529 3.067 - 4TET C78 146 3.469 0.449 2.952 - 4TET C79 147 3.831 0.345 2.982 - 4TET C80 148 3.954 0.407 3.020 - 4TET C81 149 4.073 0.337 3.016 - 4TET C82 150 4.072 0.204 2.979 - 4TET C83 151 3.959 0.141 2.938 - 4TET C84 152 3.836 0.212 2.942 - 4TET C85 153 3.960 -0.005 2.892 - 4TET N4 154 3.911 -0.010 2.756 - 4TET C86 155 3.884 -0.098 2.985 - 4TET C87 156 3.702 0.333 2.703 - 4TET C88 157 3.699 0.269 2.579 - 4TET H58 158 3.406 0.113 2.585 - 4TET H59 159 3.393 0.229 2.807 - 4TET H60 160 3.758 0.486 3.199 - 4TET H61 161 3.348 0.649 3.286 - 4TET H62 162 3.436 0.798 3.262 - 4TET H63 163 3.439 0.699 3.416 - 4TET H64 164 3.362 0.575 3.085 - 4TET H65 165 3.378 0.444 2.893 - 4TET H66 166 3.951 0.505 3.068 - 4TET H67 167 4.171 0.376 3.040 - 4TET H68 168 4.166 0.148 2.985 - 4TET H69 169 3.743 0.162 2.913 - 4TET H70 170 4.060 -0.048 2.900 - 4TET H71 171 3.814 0.015 2.737 - 4TET H72 172 3.915 -0.082 3.089 - 4TET H73 173 3.907 -0.200 2.955 - 4TET H74 174 3.777 -0.078 2.974 - 4TET H75 175 3.789 0.396 2.720 - 4TET H76 176 3.785 0.286 2.514 - 5CAP C89 177 3.213 1.321 2.432 - 5CAP O9 178 3.325 1.238 2.432 - 5CAP H77 179 3.173 1.325 2.330 - 5CAP H78 180 3.240 1.423 2.457 - 5CAP H79 181 3.143 1.283 2.507 - 6CAP C90 182 4.172 -0.151 2.499 - 6CAP C91 183 4.212 -0.013 2.563 - 6CAP C92 184 4.229 0.103 2.463 - 6CAP C93 185 4.344 -0.036 2.631 - 6CAP O10 186 4.125 0.026 2.672 - 6CAP C94 187 3.991 0.028 2.652 - 6CAP O11 188 3.936 0.057 2.549 - 6CAP H80 189 4.162 -0.233 2.571 - 6CAP H81 190 4.258 -0.180 2.437 - 6CAP H82 191 4.089 -0.140 2.428 - 6CAP H83 192 4.307 0.076 2.391 - 6CAP H84 193 4.263 0.199 2.500 - 6CAP H85 194 4.134 0.120 2.411 - 6CAP H86 195 4.334 -0.105 2.715 - 6CAP H87 196 4.426 -0.075 2.570 - 6CAP H88 197 4.381 0.053 2.684 - 4.31871 4.31871 4.31871 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134000.0 - 197 - 1TET C1 1 4.142 1.008 2.872 - 1TET O1 2 4.066 0.976 2.968 - 1TET C2 3 4.089 1.096 2.766 - 1TET C3 4 4.146 1.089 2.640 - 1TET C4 5 4.106 1.170 2.536 - 1TET C5 6 3.992 1.250 2.550 - 1TET C6 7 3.941 1.329 2.435 - 1TET C7 8 3.806 1.325 2.390 - 1TET C8 9 3.768 1.409 2.287 - 1TET C9 10 3.853 1.490 2.218 - 1TET O2 11 3.794 1.570 2.120 - 1TET C10 12 3.884 1.606 2.010 - 1TET C11 13 3.991 1.482 2.255 - 1TET C12 14 4.032 1.407 2.365 - 1TET C13 15 3.703 1.245 2.448 - 1TET C14 16 3.577 1.291 2.494 - 1TET C15 17 3.480 1.201 2.546 - 1TET C16 18 3.514 1.064 2.551 - 1TET C17 19 3.640 1.011 2.510 - 1TET C18 20 3.733 1.109 2.466 - 1TET C19 21 3.662 0.866 2.510 - 1TET N1 22 3.558 0.794 2.442 - 1TET C20 23 3.673 0.810 2.658 - 1TET C21 24 3.924 1.250 2.669 - 1TET C22 25 3.976 1.177 2.783 - 1TET H1 26 4.242 1.039 2.629 - 1TET H2 27 4.173 1.177 2.451 - 1TET H3 28 3.661 1.406 2.260 - 1TET H4 29 3.930 1.516 1.968 - 1TET H5 30 3.963 1.671 2.048 - 1TET H6 31 3.832 1.650 1.925 - 1TET H7 32 4.066 1.537 2.197 - 1TET H8 33 4.137 1.406 2.390 - 1TET H9 34 3.541 1.392 2.485 - 1TET H10 35 3.384 1.236 2.584 - 1TET H11 36 3.440 0.992 2.585 - 1TET H12 37 3.829 1.069 2.434 - 1TET H13 38 3.763 0.852 2.472 - 1TET H14 39 3.462 0.803 2.473 - 1TET H15 40 3.577 0.828 2.709 - 1TET H16 41 3.751 0.861 2.716 - 1TET H17 42 3.688 0.702 2.656 - 1TET H18 43 3.832 1.307 2.683 - 1TET H19 44 3.928 1.174 2.881 - 2TET C23 45 3.576 0.753 2.309 - 2TET O3 46 3.677 0.772 2.254 - 2TET C24 47 3.455 0.702 2.227 - 2TET C25 48 3.327 0.720 2.276 - 2TET C26 49 3.218 0.683 2.206 - 2TET C27 50 3.228 0.635 2.075 - 2TET C28 51 3.107 0.597 2.001 - 2TET C29 52 3.002 0.512 2.048 - 2TET C30 53 2.903 0.474 1.958 - 2TET C31 54 2.886 0.530 1.830 - 2TET O4 55 2.771 0.504 1.760 - 2TET C32 56 2.788 0.461 1.633 - 2TET C33 57 2.994 0.610 1.788 - 2TET C34 58 3.099 0.640 1.872 - 2TET C35 59 3.000 0.459 2.187 - 2TET C36 60 2.907 0.509 2.278 - 2TET C37 61 2.917 0.471 2.413 - 2TET C38 62 3.011 0.381 2.454 - 2TET C39 63 3.111 0.334 2.370 - 2TET C40 64 3.104 0.374 2.238 - 2TET C41 65 3.208 0.240 2.434 - 2TET N2 66 3.341 0.259 2.374 - 2TET C42 67 3.169 0.093 2.414 - 2TET C43 68 3.356 0.606 2.027 - 2TET C44 69 3.465 0.642 2.101 - 2TET H20 70 3.322 0.773 2.371 - 2TET H21 71 3.119 0.690 2.249 - 2TET H22 72 2.823 0.416 2.003 - 2TET H23 73 2.807 0.352 1.630 - 2TET H24 74 2.874 0.505 1.582 - 2TET H25 75 2.698 0.478 1.573 - 2TET H26 76 2.991 0.666 1.696 - 2TET H27 77 3.174 0.702 1.822 - 2TET H28 78 2.832 0.584 2.252 - 2TET H29 79 2.845 0.511 2.484 - 2TET H30 80 3.007 0.356 2.560 - 2TET H31 81 3.179 0.347 2.165 - 2TET H32 82 3.210 0.258 2.542 - 2TET H33 83 3.364 0.201 2.293 - 2TET H34 84 3.177 0.061 2.311 - 2TET H35 85 3.068 0.072 2.452 - 2TET H36 86 3.246 0.035 2.464 - 2TET H37 87 3.374 0.555 1.932 - 2TET H38 88 3.565 0.626 2.064 - 3TET C45 89 3.429 0.359 2.407 - 3TET O5 90 3.406 0.434 2.504 - 3TET C46 91 3.551 0.377 2.333 - 3TET C47 92 3.655 0.446 2.394 - 3TET C48 93 3.776 0.473 2.326 - 3TET C49 94 3.798 0.423 2.201 - 3TET C50 95 3.917 0.456 2.122 - 3TET C51 96 3.997 0.365 2.052 - 3TET C52 97 4.104 0.410 1.974 - 3TET C53 98 4.135 0.550 1.971 - 3TET O6 99 4.225 0.609 1.885 - 3TET C54 100 4.342 0.536 1.848 - 3TET C55 101 4.057 0.640 2.040 - 3TET C56 102 3.949 0.591 2.119 - 3TET C57 103 3.962 0.222 2.042 - 3TET C58 104 3.941 0.159 1.918 - 3TET C59 105 3.917 0.021 1.914 - 3TET C60 106 3.912 -0.055 2.027 - 3TET C61 107 3.920 0.006 2.152 - 3TET C62 108 3.951 0.146 2.158 - 3TET C63 109 3.891 -0.082 2.273 - 3TET N3 110 3.853 -0.003 2.393 - 3TET C64 111 4.025 -0.164 2.303 - 3TET C65 112 3.701 0.345 2.147 - 3TET C66 113 3.576 0.330 2.205 - 3TET H39 114 3.649 0.496 2.489 - 3TET H40 115 3.852 0.534 2.373 - 3TET H41 116 4.162 0.342 1.914 - 3TET H42 117 4.381 0.481 1.934 - 3TET H43 118 4.415 0.609 1.813 - 3TET H44 119 4.316 0.465 1.768 - 3TET H45 120 4.076 0.746 2.029 - 3TET H46 121 3.894 0.662 2.180 - 3TET H47 122 3.954 0.230 1.837 - 3TET H48 123 3.922 -0.030 1.818 - 3TET H49 124 3.892 -0.161 2.012 - 3TET H50 125 3.952 0.194 2.255 - 3TET H51 126 3.816 -0.158 2.254 - 3TET H52 127 3.923 0.010 2.466 - 3TET H53 128 4.053 -0.231 2.221 - 3TET H54 129 4.012 -0.219 2.396 - 3TET H55 130 4.110 -0.095 2.314 - 3TET H56 131 3.712 0.302 2.048 - 3TET H57 132 3.498 0.279 2.148 - 4TET C67 133 3.720 0.017 2.433 - 4TET O7 134 3.635 -0.026 2.351 - 4TET C68 135 3.695 0.108 2.549 - 4TET C69 136 3.559 0.114 2.593 - 4TET C70 137 3.525 0.192 2.707 - 4TET C71 138 3.624 0.269 2.774 - 4TET C72 139 3.579 0.357 2.894 - 4TET C73 140 3.659 0.371 3.009 - 4TET C74 141 3.613 0.459 3.111 - 4TET C75 142 3.490 0.523 3.102 - 4TET O8 143 3.455 0.614 3.200 - 4TET C76 144 3.325 0.684 3.188 - 4TET C77 145 3.416 0.504 2.986 - 4TET C78 146 3.461 0.429 2.880 - 4TET C79 147 3.788 0.296 3.032 - 4TET C80 148 3.895 0.372 3.068 - 4TET C81 149 4.018 0.309 3.078 - 4TET C82 150 4.037 0.179 3.046 - 4TET C83 151 3.931 0.093 3.018 - 4TET C84 152 3.807 0.159 3.013 - 4TET C85 153 3.956 -0.055 2.968 - 4TET N4 154 3.941 -0.046 2.823 - 4TET C86 155 3.853 -0.159 3.018 - 4TET C87 156 3.756 0.259 2.732 - 4TET C88 157 3.791 0.182 2.619 - 4TET H58 158 3.484 0.054 2.543 - 4TET H59 159 3.422 0.186 2.741 - 4TET H60 160 3.663 0.486 3.203 - 4TET H61 161 3.317 0.761 3.265 - 4TET H62 162 3.250 0.608 3.210 - 4TET H63 163 3.315 0.733 3.090 - 4TET H64 164 3.314 0.541 2.980 - 4TET H65 165 3.399 0.424 2.792 - 4TET H66 166 3.893 0.481 3.070 - 4TET H67 167 4.106 0.368 3.097 - 4TET H68 168 4.137 0.134 3.048 - 4TET H69 169 3.724 0.099 2.978 - 4TET H70 170 4.056 -0.094 2.990 - 4TET H71 171 3.850 -0.056 2.780 - 4TET H72 172 3.860 -0.170 3.127 - 4TET H73 173 3.874 -0.260 2.981 - 4TET H74 174 3.751 -0.143 2.982 - 4TET H75 175 3.831 0.324 2.776 - 4TET H76 176 3.895 0.184 2.588 - 5CAP C89 177 4.316 0.870 2.960 - 5CAP O9 178 4.265 0.955 2.856 - 5CAP H77 179 4.380 0.916 3.036 - 5CAP H78 180 4.381 0.794 2.916 - 5CAP H79 181 4.237 0.818 3.016 - 6CAP C90 182 4.399 0.060 2.775 - 6CAP C91 183 4.278 0.023 2.693 - 6CAP C92 184 4.310 -0.120 2.640 - 6CAP C93 185 4.276 0.126 2.584 - 6CAP O10 186 4.166 0.016 2.783 - 6CAP C94 187 4.043 -0.027 2.735 - 6CAP O11 188 4.020 -0.057 2.617 - 6CAP H80 189 4.428 -0.018 2.845 - 6CAP H81 190 4.375 0.155 2.824 - 6CAP H82 191 4.485 0.077 2.710 - 6CAP H83 192 4.410 -0.129 2.596 - 6CAP H84 193 4.239 -0.154 2.564 - 6CAP H85 194 4.309 -0.194 2.722 - 6CAP H86 195 4.217 0.212 2.621 - 6CAP H87 196 4.377 0.155 2.556 - 6CAP H88 197 4.229 0.095 2.490 - 4.33285 4.33285 4.33285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134600.0 - 197 - 1TET C1 1 3.471 1.186 2.200 - 1TET O1 2 3.356 1.155 2.229 - 1TET C2 3 3.561 1.205 2.312 - 1TET C3 4 3.687 1.260 2.292 - 1TET C4 5 3.770 1.288 2.404 - 1TET C5 6 3.740 1.248 2.534 - 1TET C6 7 3.831 1.278 2.650 - 1TET C7 8 3.871 1.178 2.742 - 1TET C8 9 3.940 1.221 2.860 - 1TET C9 10 3.961 1.359 2.885 - 1TET O2 11 4.018 1.408 3.005 - 1TET C10 12 4.061 1.309 3.098 - 1TET C11 13 3.927 1.456 2.790 - 1TET C12 14 3.858 1.417 2.674 - 1TET C13 15 3.840 1.031 2.723 - 1TET C14 16 3.786 0.952 2.820 - 1TET C15 17 3.766 0.815 2.805 - 1TET C16 18 3.810 0.762 2.684 - 1TET C17 19 3.862 0.842 2.580 - 1TET C18 20 3.872 0.975 2.600 - 1TET C19 21 3.902 0.785 2.447 - 1TET N1 22 3.779 0.725 2.388 - 1TET C20 23 4.004 0.676 2.451 - 1TET C21 24 3.615 1.191 2.555 - 1TET C22 25 3.524 1.179 2.443 - 1TET H1 26 3.711 1.300 2.194 - 1TET H2 27 3.862 1.345 2.387 - 1TET H3 28 3.972 1.142 2.929 - 1TET H4 29 3.977 1.264 3.151 - 1TET H5 30 4.121 1.353 3.178 - 1TET H6 31 4.130 1.239 3.051 - 1TET H7 32 3.944 1.560 2.816 - 1TET H8 33 3.821 1.490 2.603 - 1TET H9 34 3.757 0.988 2.918 - 1TET H10 35 3.728 0.753 2.886 - 1TET H11 36 3.807 0.656 2.660 - 1TET H12 37 3.912 1.045 2.528 - 1TET H13 38 3.951 0.859 2.384 - 1TET H14 39 3.700 0.707 2.448 - 1TET H15 40 4.103 0.709 2.485 - 1TET H16 41 4.016 0.635 2.350 - 1TET H17 42 3.974 0.591 2.513 - 1TET H18 43 3.580 1.154 2.651 - 1TET H19 44 3.426 1.139 2.468 - 2TET C23 45 3.763 0.727 2.251 - 2TET O3 46 3.860 0.734 2.180 - 2TET C24 47 3.627 0.720 2.189 - 2TET C25 48 3.509 0.768 2.259 - 2TET C26 49 3.380 0.773 2.193 - 2TET C27 50 3.369 0.721 2.070 - 2TET C28 51 3.248 0.721 2.001 - 2TET C29 52 3.130 0.675 2.066 - 2TET C30 53 3.011 0.661 1.988 - 2TET C31 54 3.002 0.705 1.861 - 2TET O4 55 2.891 0.677 1.787 - 2TET C32 56 2.772 0.622 1.852 - 2TET C33 57 3.121 0.756 1.795 - 2TET C34 58 3.240 0.763 1.864 - 2TET C35 59 3.118 0.629 2.205 - 2TET C36 60 3.020 0.693 2.287 - 2TET C37 61 3.000 0.644 2.414 - 2TET C38 62 3.084 0.547 2.469 - 2TET C39 63 3.176 0.488 2.386 - 2TET C40 64 3.194 0.525 2.250 - 2TET C41 65 3.258 0.373 2.440 - 2TET N2 66 3.380 0.348 2.363 - 2TET C42 67 3.176 0.244 2.420 - 2TET C43 68 3.482 0.672 2.004 - 2TET C44 69 3.607 0.673 2.061 - 2TET H20 70 3.514 0.800 2.362 - 2TET H21 71 3.294 0.806 2.251 - 2TET H22 72 2.926 0.615 2.039 - 2TET H23 73 2.725 0.689 1.924 - 2TET H24 74 2.793 0.525 1.898 - 2TET H25 75 2.692 0.605 1.780 - 2TET H26 76 3.121 0.786 1.690 - 2TET H27 77 3.329 0.793 1.811 - 2TET H28 78 2.952 0.766 2.245 - 2TET H29 79 2.917 0.684 2.471 - 2TET H30 80 3.070 0.517 2.572 - 2TET H31 81 3.251 0.471 2.176 - 2TET H32 82 3.278 0.384 2.546 - 2TET H33 83 3.373 0.273 2.294 - 2TET H34 84 3.197 0.171 2.499 - 2TET H35 85 3.204 0.203 2.322 - 2TET H36 86 3.068 0.259 2.411 - 2TET H37 87 3.470 0.640 1.901 - 2TET H38 88 3.691 0.630 2.008 - 3TET C45 89 3.503 0.405 2.388 - 3TET O5 90 3.509 0.488 2.476 - 3TET C46 91 3.610 0.390 2.293 - 3TET C47 92 3.747 0.422 2.323 - 3TET C48 93 3.849 0.408 2.234 - 3TET C49 94 3.826 0.363 2.104 - 3TET C50 95 3.932 0.362 2.003 - 3TET C51 96 3.970 0.238 1.939 - 3TET C52 97 4.060 0.245 1.829 - 3TET C53 98 4.116 0.365 1.795 - 3TET O6 99 4.205 0.369 1.685 - 3TET C54 100 4.180 0.283 1.575 - 3TET C55 101 4.093 0.484 1.859 - 3TET C56 102 3.996 0.484 1.961 - 3TET C57 103 3.929 0.104 1.987 - 3TET C58 104 3.869 0.020 1.887 - 3TET C59 105 3.820 -0.109 1.923 - 3TET C60 106 3.823 -0.149 2.057 - 3TET C61 107 3.871 -0.059 2.156 - 3TET C62 108 3.919 0.064 2.116 - 3TET C63 109 3.856 -0.099 2.305 - 3TET N3 110 3.829 0.021 2.392 - 3TET C64 111 3.984 -0.166 2.367 - 3TET C65 112 3.696 0.321 2.071 - 3TET C66 113 3.585 0.344 2.159 - 3TET H39 114 3.773 0.463 2.420 - 3TET H40 115 3.940 0.462 2.260 - 3TET H41 116 4.089 0.151 1.781 - 3TET H42 117 4.228 0.184 1.580 - 3TET H43 118 4.227 0.332 1.490 - 3TET H44 119 4.072 0.274 1.563 - 3TET H45 120 4.130 0.578 1.821 - 3TET H46 121 3.968 0.575 2.013 - 3TET H47 122 3.857 0.051 1.784 - 3TET H48 123 3.782 -0.170 1.841 - 3TET H49 124 3.768 -0.239 2.077 - 3TET H50 125 3.952 0.133 2.192 - 3TET H51 126 3.767 -0.161 2.319 - 3TET H52 127 3.906 0.051 2.450 - 3TET H53 128 4.064 -0.094 2.380 - 3TET H54 129 4.013 -0.250 2.303 - 3TET H55 130 3.949 -0.206 2.463 - 3TET H56 131 3.686 0.290 1.967 - 3TET H57 132 3.483 0.327 2.127 - 4TET C67 133 3.702 0.055 2.433 - 4TET O7 134 3.605 0.000 2.382 - 4TET C68 135 3.683 0.144 2.550 - 4TET C69 136 3.567 0.163 2.614 - 4TET C70 137 3.552 0.262 2.716 - 4TET C71 138 3.652 0.352 2.757 - 4TET C72 139 3.632 0.448 2.866 - 4TET C73 140 3.722 0.457 2.977 - 4TET C74 141 3.693 0.550 3.077 - 4TET C75 142 3.580 0.632 3.079 - 4TET O8 143 3.587 0.729 3.172 - 4TET C76 144 3.485 0.834 3.174 - 4TET C77 145 3.488 0.622 2.975 - 4TET C78 146 3.515 0.530 2.869 - 4TET C79 147 3.835 0.366 3.000 - 4TET C80 148 3.963 0.407 3.041 - 4TET C81 149 4.070 0.322 3.049 - 4TET C82 150 4.053 0.187 3.023 - 4TET C83 151 3.925 0.140 2.986 - 4TET C84 152 3.817 0.229 2.974 - 4TET C85 153 3.913 -0.008 2.955 - 4TET N4 154 3.930 -0.015 2.816 - 4TET C86 155 3.792 -0.082 3.017 - 4TET C87 156 3.778 0.326 2.694 - 4TET C88 157 3.789 0.230 2.590 - 4TET H58 158 3.483 0.095 2.602 - 4TET H59 159 3.449 0.277 2.749 - 4TET H60 160 3.755 0.555 3.166 - 4TET H61 161 3.484 0.888 3.268 - 4TET H62 162 3.389 0.783 3.161 - 4TET H63 163 3.507 0.910 3.098 - 4TET H64 164 3.408 0.695 2.963 - 4TET H65 165 3.458 0.532 2.777 - 4TET H66 166 3.983 0.512 3.060 - 4TET H67 167 4.164 0.365 3.080 - 4TET H68 168 4.139 0.122 3.030 - 4TET H69 169 3.723 0.187 2.940 - 4TET H70 170 4.004 -0.048 3.000 - 4TET H71 171 3.867 0.043 2.759 - 4TET H72 172 3.790 -0.076 3.126 - 4TET H73 173 3.803 -0.186 2.986 - 4TET H74 174 3.698 -0.037 2.984 - 4TET H75 175 3.860 0.393 2.720 - 4TET H76 176 3.885 0.218 2.543 - 5CAP C89 177 3.412 1.193 1.977 - 5CAP O9 178 3.519 1.192 2.073 - 5CAP H77 179 3.364 1.095 1.967 - 5CAP H78 180 3.454 1.221 1.880 - 5CAP H79 181 3.332 1.262 2.007 - 6CAP C90 182 4.361 -0.171 2.871 - 6CAP C91 183 4.286 -0.095 2.763 - 6CAP C92 184 4.277 -0.184 2.636 - 6CAP C93 185 4.365 0.038 2.732 - 6CAP O10 186 4.160 -0.065 2.826 - 6CAP C94 187 4.052 -0.029 2.756 - 6CAP O11 188 4.051 0.020 2.645 - 6CAP H80 189 4.468 -0.179 2.861 - 6CAP H81 190 4.322 -0.274 2.870 - 6CAP H82 191 4.345 -0.122 2.968 - 6CAP H83 192 4.377 -0.215 2.602 - 6CAP H84 193 4.237 -0.127 2.553 - 6CAP H85 194 4.209 -0.270 2.653 - 6CAP H86 195 4.464 0.021 2.690 - 6CAP H87 196 4.306 0.105 2.668 - 6CAP H88 197 4.379 0.094 2.825 - 4.33275 4.33275 4.33275 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134800.0 - 197 - 1TET C1 1 3.565 1.141 2.055 - 1TET O1 2 3.467 1.194 2.010 - 1TET C2 3 3.587 1.174 2.196 - 1TET C3 4 3.476 1.198 2.281 - 1TET C4 5 3.499 1.246 2.412 - 1TET C5 6 3.627 1.253 2.469 - 1TET C6 7 3.648 1.319 2.605 - 1TET C7 8 3.748 1.272 2.707 - 1TET C8 9 3.758 1.343 2.831 - 1TET C9 10 3.673 1.450 2.864 - 1TET O2 11 3.689 1.502 2.991 - 1TET C10 12 3.606 1.608 3.041 - 1TET C11 13 3.575 1.490 2.773 - 1TET C12 14 3.571 1.432 2.639 - 1TET C13 15 3.844 1.159 2.682 - 1TET C14 16 3.977 1.173 2.715 - 1TET C15 17 4.066 1.068 2.687 - 1TET C16 18 4.020 0.947 2.631 - 1TET C17 19 3.883 0.926 2.614 - 1TET C18 20 3.796 1.038 2.633 - 1TET C19 21 3.833 0.794 2.567 - 1TET N1 22 3.715 0.809 2.476 - 1TET C20 23 3.800 0.712 2.690 - 1TET C21 24 3.737 1.225 2.383 - 1TET C22 25 3.718 1.187 2.250 - 1TET H1 26 3.374 1.193 2.243 - 1TET H2 27 3.412 1.268 2.473 - 1TET H3 28 3.825 1.299 2.904 - 1TET H4 29 3.503 1.575 3.052 - 1TET H5 30 3.598 1.690 2.969 - 1TET H6 31 3.652 1.655 3.130 - 1TET H7 32 3.514 1.577 2.794 - 1TET H8 33 3.499 1.468 2.568 - 1TET H9 34 4.024 1.259 2.763 - 1TET H10 35 4.171 1.075 2.715 - 1TET H11 36 4.092 0.871 2.603 - 1TET H12 37 3.687 1.036 2.625 - 1TET H13 38 3.908 0.741 2.508 - 1TET H14 39 3.622 0.786 2.513 - 1TET H15 40 3.716 0.768 2.732 - 1TET H16 41 3.880 0.703 2.764 - 1TET H17 42 3.761 0.615 2.656 - 1TET H18 43 3.841 1.231 2.413 - 1TET H19 44 3.802 1.165 2.185 - 2TET C23 45 3.734 0.810 2.336 - 2TET O3 46 3.844 0.842 2.292 - 2TET C24 47 3.619 0.787 2.252 - 2TET C25 48 3.490 0.809 2.295 - 2TET C26 49 3.382 0.793 2.211 - 2TET C27 50 3.403 0.733 2.084 - 2TET C28 51 3.283 0.697 2.000 - 2TET C29 52 3.160 0.649 2.051 - 2TET C30 53 3.050 0.633 1.959 - 2TET C31 54 3.063 0.662 1.825 - 2TET O4 55 2.958 0.626 1.747 - 2TET C32 56 2.953 0.643 1.606 - 2TET C33 57 3.186 0.703 1.775 - 2TET C34 58 3.297 0.725 1.861 - 2TET C35 59 3.130 0.616 2.188 - 2TET C36 60 3.028 0.675 2.261 - 2TET C37 61 2.987 0.628 2.388 - 2TET C38 62 3.063 0.532 2.448 - 2TET C39 63 3.177 0.472 2.382 - 2TET C40 64 3.206 0.515 2.249 - 2TET C41 65 3.259 0.378 2.458 - 2TET N2 66 3.389 0.364 2.401 - 2TET C42 67 3.202 0.241 2.439 - 2TET C43 68 3.537 0.701 2.044 - 2TET C44 69 3.646 0.735 2.125 - 2TET H20 70 3.463 0.852 2.391 - 2TET H21 71 3.284 0.824 2.245 - 2TET H22 72 2.952 0.592 1.983 - 2TET H23 73 2.874 0.575 1.572 - 2TET H24 74 3.051 0.619 1.565 - 2TET H25 75 2.917 0.741 1.575 - 2TET H26 76 3.198 0.734 1.672 - 2TET H27 77 3.381 0.780 1.820 - 2TET H28 78 2.977 0.760 2.215 - 2TET H29 79 2.902 0.673 2.439 - 2TET H30 80 3.035 0.513 2.551 - 2TET H31 81 3.300 0.478 2.210 - 2TET H32 82 3.264 0.401 2.565 - 2TET H33 83 3.402 0.284 2.339 - 2TET H34 84 3.108 0.245 2.494 - 2TET H35 85 3.266 0.159 2.474 - 2TET H36 86 3.187 0.224 2.332 - 2TET H37 87 3.560 0.657 1.947 - 2TET H38 88 3.750 0.735 2.093 - 3TET C45 89 3.504 0.434 2.428 - 3TET O5 90 3.505 0.513 2.519 - 3TET C46 91 3.623 0.411 2.342 - 3TET C47 92 3.751 0.453 2.381 - 3TET C48 93 3.865 0.441 2.298 - 3TET C49 94 3.842 0.393 2.168 - 3TET C50 95 3.959 0.390 2.077 - 3TET C51 96 4.000 0.265 2.012 - 3TET C52 97 4.119 0.265 1.945 - 3TET C53 98 4.196 0.380 1.925 - 3TET O6 99 4.316 0.380 1.850 - 3TET C54 100 4.364 0.265 1.791 - 3TET C55 101 4.152 0.496 1.984 - 3TET C56 102 4.041 0.499 2.068 - 3TET C57 103 3.930 0.138 2.024 - 3TET C58 104 3.898 0.071 1.903 - 3TET C59 105 3.825 -0.046 1.910 - 3TET C60 106 3.795 -0.103 2.034 - 3TET C61 107 3.829 -0.035 2.153 - 3TET C62 108 3.902 0.082 2.147 - 3TET C63 109 3.792 -0.105 2.284 - 3TET N3 110 3.784 -0.019 2.393 - 3TET C64 111 3.885 -0.221 2.321 - 3TET C65 112 3.713 0.358 2.124 - 3TET C66 113 3.604 0.364 2.210 - 3TET H39 114 3.768 0.494 2.481 - 3TET H40 115 3.964 0.476 2.327 - 3TET H41 116 4.149 0.169 1.903 - 3TET H42 117 4.453 0.295 1.733 - 3TET H43 118 4.294 0.215 1.725 - 3TET H44 119 4.396 0.196 1.870 - 3TET H45 120 4.206 0.591 1.976 - 3TET H46 121 4.008 0.592 2.117 - 3TET H47 122 3.920 0.127 1.813 - 3TET H48 123 3.786 -0.091 1.820 - 3TET H49 124 3.741 -0.198 2.043 - 3TET H50 125 3.927 0.127 2.242 - 3TET H51 126 3.693 -0.148 2.274 - 3TET H52 127 3.867 -0.009 2.452 - 3TET H53 128 3.881 -0.289 2.235 - 3TET H54 129 3.854 -0.273 2.412 - 3TET H55 130 3.989 -0.188 2.333 - 3TET H56 131 3.696 0.324 2.022 - 3TET H57 132 3.501 0.347 2.178 - 4TET C67 133 3.668 0.043 2.438 - 4TET O7 134 3.562 0.017 2.386 - 4TET C68 135 3.675 0.139 2.556 - 4TET C69 136 3.564 0.167 2.641 - 4TET C70 137 3.582 0.251 2.754 - 4TET C71 138 3.706 0.306 2.789 - 4TET C72 139 3.706 0.401 2.900 - 4TET C73 140 3.805 0.395 3.002 - 4TET C74 141 3.805 0.494 3.106 - 4TET C75 142 3.707 0.594 3.113 - 4TET O8 143 3.721 0.687 3.209 - 4TET C76 144 3.616 0.776 3.241 - 4TET C77 145 3.604 0.589 3.014 - 4TET C78 146 3.606 0.494 2.913 - 4TET C79 147 3.908 0.293 3.009 - 4TET C80 148 4.038 0.319 3.049 - 4TET C81 149 4.127 0.215 3.056 - 4TET C82 150 4.092 0.084 3.028 - 4TET C83 151 3.960 0.054 2.996 - 4TET C84 152 3.869 0.158 2.994 - 4TET C85 153 3.918 -0.086 2.971 - 4TET N4 154 3.892 -0.094 2.829 - 4TET C86 155 3.795 -0.125 3.054 - 4TET C87 156 3.816 0.268 2.708 - 4TET C88 157 3.803 0.179 2.601 - 4TET H58 158 3.470 0.116 2.621 - 4TET H59 159 3.503 0.277 2.825 - 4TET H60 160 3.882 0.503 3.181 - 4TET H61 161 3.667 0.854 3.300 - 4TET H62 162 3.535 0.728 3.296 - 4TET H63 163 3.569 0.812 3.149 - 4TET H64 164 3.522 0.659 3.024 - 4TET H65 165 3.523 0.504 2.842 - 4TET H66 166 4.074 0.418 3.075 - 4TET H67 167 4.232 0.239 3.075 - 4TET H68 168 4.163 0.003 3.038 - 4TET H69 169 3.765 0.134 2.974 - 4TET H70 170 4.001 -0.150 3.006 - 4TET H71 171 3.817 -0.040 2.787 - 4TET H72 172 3.780 -0.234 3.058 - 4TET H73 173 3.705 -0.076 3.014 - 4TET H74 174 3.790 -0.095 3.159 - 4TET H75 175 3.912 0.311 2.735 - 4TET H76 176 3.889 0.151 2.542 - 5CAP C89 177 3.620 1.028 1.859 - 5CAP O9 178 3.655 1.064 1.993 - 5CAP H77 179 3.638 1.114 1.794 - 5CAP H78 180 3.522 0.981 1.855 - 5CAP H79 181 3.698 0.955 1.832 - 6CAP C90 182 4.187 -0.297 2.578 - 6CAP C91 183 4.216 -0.180 2.672 - 6CAP C92 184 4.249 -0.053 2.583 - 6CAP C93 185 4.341 -0.221 2.751 - 6CAP O10 186 4.113 -0.163 2.773 - 6CAP C94 187 3.989 -0.120 2.740 - 6CAP O11 188 3.952 -0.095 2.627 - 6CAP H80 189 4.174 -0.399 2.618 - 6CAP H81 190 4.272 -0.301 2.509 - 6CAP H82 191 4.097 -0.275 2.522 - 6CAP H83 192 4.176 -0.024 2.506 - 6CAP H84 193 4.336 -0.079 2.524 - 6CAP H85 194 4.276 0.036 2.639 - 6CAP H86 195 4.376 -0.143 2.819 - 6CAP H87 196 4.311 -0.305 2.815 - 6CAP H88 197 4.417 -0.251 2.679 - 4.31244 4.31244 4.31244 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 135200.0 - 197 - 1TET C1 1 3.350 1.117 2.198 - 1TET O1 2 3.250 1.085 2.250 - 1TET C2 3 3.450 1.181 2.290 - 1TET C3 4 3.549 1.265 2.237 - 1TET C4 5 3.642 1.321 2.319 - 1TET C5 6 3.644 1.305 2.455 - 1TET C6 7 3.740 1.375 2.544 - 1TET C7 8 3.806 1.318 2.655 - 1TET C8 9 3.885 1.394 2.735 - 1TET C9 10 3.910 1.529 2.713 - 1TET O2 11 4.000 1.596 2.795 - 1TET C10 12 4.032 1.733 2.765 - 1TET C11 13 3.853 1.581 2.600 - 1TET C12 14 3.766 1.511 2.518 - 1TET C13 15 3.792 1.181 2.708 - 1TET C14 16 3.759 1.163 2.842 - 1TET C15 17 3.743 1.034 2.892 - 1TET C16 18 3.775 0.924 2.809 - 1TET C17 19 3.805 0.942 2.674 - 1TET C18 20 3.810 1.069 2.624 - 1TET C19 21 3.841 0.825 2.579 - 1TET N1 22 3.723 0.802 2.498 - 1TET C20 23 3.877 0.694 2.655 - 1TET C21 24 3.548 1.216 2.508 - 1TET C22 25 3.452 1.159 2.424 - 1TET H1 26 3.544 1.284 2.130 - 1TET H2 27 3.717 1.381 2.269 - 1TET H3 28 3.931 1.353 2.824 - 1TET H4 29 4.080 1.734 2.668 - 1TET H5 30 4.106 1.770 2.836 - 1TET H6 31 3.941 1.793 2.769 - 1TET H7 32 3.861 1.684 2.568 - 1TET H8 33 3.718 1.569 2.439 - 1TET H9 34 3.745 1.244 2.914 - 1TET H10 35 3.720 1.017 2.997 - 1TET H11 36 3.768 0.831 2.864 - 1TET H12 37 3.834 1.087 2.520 - 1TET H13 38 3.931 0.848 2.522 - 1TET H14 39 3.634 0.805 2.548 - 1TET H15 40 3.968 0.702 2.716 - 1TET H16 41 3.899 0.617 2.581 - 1TET H17 42 3.790 0.664 2.714 - 1TET H18 43 3.552 1.199 2.615 - 1TET H19 44 3.374 1.097 2.469 - 2TET C23 45 3.733 0.783 2.360 - 2TET O3 46 3.839 0.795 2.299 - 2TET C24 47 3.615 0.756 2.274 - 2TET C25 48 3.490 0.811 2.307 - 2TET C26 49 3.376 0.777 2.236 - 2TET C27 50 3.377 0.690 2.120 - 2TET C28 51 3.262 0.670 2.043 - 2TET C29 52 3.135 0.646 2.095 - 2TET C30 53 3.032 0.637 2.004 - 2TET C31 54 3.048 0.644 1.863 - 2TET O4 55 2.931 0.624 1.789 - 2TET C32 56 2.944 0.566 1.656 - 2TET C33 57 3.171 0.678 1.816 - 2TET C34 58 3.279 0.690 1.902 - 2TET C35 59 3.104 0.607 2.231 - 2TET C36 60 2.991 0.654 2.301 - 2TET C37 61 2.954 0.598 2.429 - 2TET C38 62 3.027 0.498 2.484 - 2TET C39 63 3.143 0.457 2.424 - 2TET C40 64 3.179 0.511 2.299 - 2TET C41 65 3.228 0.347 2.494 - 2TET N2 66 3.358 0.328 2.425 - 2TET C42 67 3.161 0.210 2.488 - 2TET C43 68 3.506 0.635 2.093 - 2TET C44 69 3.621 0.667 2.166 - 2TET H20 70 3.483 0.869 2.399 - 2TET H21 71 3.278 0.817 2.256 - 2TET H22 72 2.930 0.612 2.031 - 2TET H23 73 2.968 0.645 1.584 - 2TET H24 74 2.848 0.531 1.618 - 2TET H25 75 3.012 0.481 1.652 - 2TET H26 76 3.194 0.706 1.713 - 2TET H27 77 3.375 0.725 1.868 - 2TET H28 78 2.936 0.737 2.257 - 2TET H29 79 2.862 0.628 2.480 - 2TET H30 80 3.002 0.466 2.586 - 2TET H31 81 3.272 0.484 2.248 - 2TET H32 82 3.232 0.374 2.600 - 2TET H33 83 3.367 0.248 2.362 - 2TET H34 84 3.223 0.132 2.534 - 2TET H35 85 3.133 0.183 2.386 - 2TET H36 86 3.072 0.212 2.551 - 2TET H37 87 3.515 0.568 2.008 - 2TET H38 88 3.713 0.626 2.125 - 3TET C45 89 3.471 0.409 2.437 - 3TET O5 90 3.470 0.495 2.526 - 3TET C46 91 3.588 0.384 2.348 - 3TET C47 92 3.705 0.446 2.376 - 3TET C48 93 3.821 0.436 2.295 - 3TET C49 94 3.815 0.360 2.180 - 3TET C50 95 3.935 0.351 2.092 - 3TET C51 96 3.959 0.234 2.013 - 3TET C52 97 4.058 0.244 1.919 - 3TET C53 98 4.139 0.361 1.902 - 3TET O6 99 4.243 0.354 1.806 - 3TET C54 100 4.345 0.452 1.809 - 3TET C55 101 4.108 0.476 1.974 - 3TET C56 102 4.010 0.466 2.071 - 3TET C57 103 3.883 0.105 2.023 - 3TET C58 104 3.819 0.044 1.914 - 3TET C59 105 3.748 -0.074 1.933 - 3TET C60 106 3.733 -0.134 2.055 - 3TET C61 107 3.794 -0.081 2.162 - 3TET C62 108 3.871 0.037 2.147 - 3TET C63 109 3.783 -0.151 2.296 - 3TET N3 110 3.787 -0.050 2.395 - 3TET C64 111 3.895 -0.255 2.318 - 3TET C65 112 3.684 0.310 2.140 - 3TET C66 113 3.578 0.317 2.230 - 3TET H39 114 3.711 0.493 2.474 - 3TET H40 115 3.908 0.495 2.327 - 3TET H41 116 4.093 0.154 1.869 - 3TET H42 117 4.396 0.457 1.906 - 3TET H43 118 4.305 0.550 1.783 - 3TET H44 119 4.415 0.423 1.730 - 3TET H45 120 4.154 0.572 1.954 - 3TET H46 121 3.987 0.555 2.128 - 3TET H47 122 3.824 0.090 1.816 - 3TET H48 123 3.689 -0.120 1.855 - 3TET H49 124 3.668 -0.220 2.061 - 3TET H50 125 3.910 0.083 2.238 - 3TET H51 126 3.685 -0.199 2.302 - 3TET H52 127 3.872 -0.045 2.450 - 3TET H53 128 3.992 -0.206 2.310 - 3TET H54 129 3.877 -0.338 2.249 - 3TET H55 130 3.892 -0.295 2.419 - 3TET H56 131 3.677 0.255 2.046 - 3TET H57 132 3.481 0.275 2.205 - 4TET C67 133 3.676 0.025 2.434 - 4TET O7 134 3.567 0.007 2.381 - 4TET C68 135 3.691 0.130 2.536 - 4TET C69 136 3.575 0.164 2.617 - 4TET C70 137 3.594 0.259 2.720 - 4TET C71 138 3.720 0.317 2.751 - 4TET C72 139 3.731 0.419 2.857 - 4TET C73 140 3.839 0.415 2.950 - 4TET C74 141 3.842 0.516 3.055 - 4TET C75 142 3.751 0.619 3.059 - 4TET O8 143 3.743 0.717 3.159 - 4TET C76 144 3.868 0.787 3.184 - 4TET C77 145 3.646 0.618 2.968 - 4TET C78 146 3.635 0.520 2.873 - 4TET C79 147 3.938 0.311 2.957 - 4TET C80 148 4.074 0.347 2.965 - 4TET C81 149 4.177 0.246 2.966 - 4TET C82 150 4.129 0.118 2.963 - 4TET C83 151 3.999 0.077 2.961 - 4TET C84 152 3.905 0.172 2.958 - 4TET C85 153 3.964 -0.070 2.954 - 4TET N4 154 3.926 -0.097 2.820 - 4TET C86 155 3.842 -0.110 3.048 - 4TET C87 156 3.833 0.272 2.675 - 4TET C88 157 3.818 0.177 2.574 - 4TET H58 158 3.475 0.123 2.602 - 4TET H59 159 3.501 0.282 2.773 - 4TET H60 160 3.918 0.517 3.132 - 4TET H61 161 3.857 0.892 3.157 - 4TET H62 162 3.952 0.752 3.123 - 4TET H63 163 3.902 0.783 3.287 - 4TET H64 164 3.570 0.695 2.973 - 4TET H65 165 3.555 0.538 2.801 - 4TET H66 166 4.105 0.451 2.972 - 4TET H67 167 4.280 0.278 2.968 - 4TET H68 168 4.207 0.043 2.966 - 4TET H69 169 3.802 0.136 2.951 - 4TET H70 170 4.052 -0.127 2.987 - 4TET H71 171 3.857 -0.035 2.779 - 4TET H72 172 3.746 -0.076 3.007 - 4TET H73 173 3.844 -0.058 3.144 - 4TET H74 174 3.831 -0.219 3.048 - 4TET H75 175 3.931 0.313 2.699 - 4TET H76 176 3.908 0.151 2.519 - 5CAP C89 177 3.290 1.047 1.980 - 5CAP O9 178 3.386 1.105 2.064 - 5CAP H77 179 3.199 1.103 1.956 - 5CAP H78 180 3.256 0.958 2.033 - 5CAP H79 181 3.346 1.026 1.887 - 6CAP C90 182 4.368 -0.231 2.747 - 6CAP C91 183 4.246 -0.197 2.660 - 6CAP C92 184 4.195 -0.326 2.587 - 6CAP C93 185 4.281 -0.095 2.544 - 6CAP O10 186 4.148 -0.145 2.754 - 6CAP C94 187 4.021 -0.114 2.720 - 6CAP O11 188 3.978 -0.091 2.610 - 6CAP H80 189 4.336 -0.306 2.819 - 6CAP H81 190 4.397 -0.146 2.808 - 6CAP H82 191 4.452 -0.258 2.682 - 6CAP H83 192 4.110 -0.307 2.522 - 6CAP H84 193 4.172 -0.410 2.654 - 6CAP H85 194 4.279 -0.366 2.529 - 6CAP H86 195 4.209 -0.099 2.462 - 6CAP H87 196 4.295 0.006 2.584 - 6CAP H88 197 4.382 -0.112 2.506 - 4.31536 4.31536 4.31536 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 135400.0 - 197 - 1TET C1 1 4.296 0.892 2.629 - 1TET O1 2 4.289 0.799 2.713 - 1TET C2 3 4.184 0.990 2.641 - 1TET C3 4 4.157 1.081 2.537 - 1TET C4 5 4.056 1.179 2.550 - 1TET C5 6 3.970 1.193 2.662 - 1TET C6 7 3.872 1.300 2.679 - 1TET C7 8 3.732 1.269 2.688 - 1TET C8 9 3.647 1.383 2.703 - 1TET C9 10 3.701 1.515 2.714 - 1TET O2 11 3.615 1.617 2.720 - 1TET C10 12 3.671 1.748 2.743 - 1TET C11 13 3.836 1.530 2.710 - 1TET C12 14 3.926 1.430 2.690 - 1TET C13 15 3.675 1.135 2.674 - 1TET C14 16 3.581 1.082 2.766 - 1TET C15 17 3.537 0.950 2.751 - 1TET C16 18 3.591 0.866 2.654 - 1TET C17 19 3.672 0.915 2.555 - 1TET C18 20 3.715 1.046 2.569 - 1TET C19 21 3.722 0.830 2.446 - 1TET N1 22 3.608 0.779 2.371 - 1TET C20 23 3.789 0.713 2.517 - 1TET C21 24 3.992 1.099 2.762 - 1TET C22 25 4.096 0.997 2.753 - 1TET H1 26 4.218 1.068 2.448 - 1TET H2 27 4.028 1.250 2.473 - 1TET H3 28 3.542 1.357 2.720 - 1TET H4 29 3.747 1.749 2.822 - 1TET H5 30 3.583 1.810 2.763 - 1TET H6 31 3.723 1.792 2.657 - 1TET H7 32 3.886 1.626 2.712 - 1TET H8 33 4.031 1.454 2.676 - 1TET H9 34 3.547 1.146 2.846 - 1TET H10 35 3.467 0.911 2.824 - 1TET H11 36 3.558 0.763 2.648 - 1TET H12 37 3.779 1.096 2.497 - 1TET H13 38 3.797 0.881 2.385 - 1TET H14 39 3.516 0.781 2.414 - 1TET H15 40 3.846 0.659 2.440 - 1TET H16 41 3.726 0.640 2.568 - 1TET H17 42 3.863 0.753 2.587 - 1TET H18 43 3.936 1.100 2.855 - 1TET H19 44 4.109 0.933 2.840 - 2TET C23 45 3.621 0.725 2.244 - 2TET O3 46 3.730 0.727 2.185 - 2TET C24 47 3.495 0.687 2.168 - 2TET C25 48 3.367 0.738 2.201 - 2TET C26 49 3.257 0.699 2.121 - 2TET C27 50 3.275 0.619 2.007 - 2TET C28 51 3.168 0.581 1.917 - 2TET C29 52 3.059 0.505 1.960 - 2TET C30 53 2.961 0.465 1.866 - 2TET C31 54 2.963 0.511 1.734 - 2TET O4 55 2.857 0.486 1.644 - 2TET C32 56 2.892 0.466 1.506 - 2TET C33 57 3.067 0.598 1.700 - 2TET C34 58 3.164 0.634 1.787 - 2TET C35 59 3.031 0.464 2.098 - 2TET C36 60 2.902 0.484 2.152 - 2TET C37 61 2.872 0.430 2.279 - 2TET C38 62 2.964 0.362 2.350 - 2TET C39 63 3.095 0.334 2.297 - 2TET C40 64 3.122 0.382 2.168 - 2TET C41 65 3.195 0.258 2.390 - 2TET N2 66 3.326 0.272 2.329 - 2TET C42 67 3.163 0.110 2.407 - 2TET C43 68 3.400 0.564 1.971 - 2TET C44 69 3.513 0.596 2.057 - 2TET H20 70 3.352 0.810 2.280 - 2TET H21 71 3.158 0.731 2.152 - 2TET H22 72 2.878 0.405 1.902 - 2TET H23 73 2.970 0.391 1.485 - 2TET H24 74 2.927 0.560 1.464 - 2TET H25 75 2.807 0.433 1.446 - 2TET H26 76 3.062 0.646 1.603 - 2TET H27 77 3.239 0.707 1.762 - 2TET H28 78 2.826 0.533 2.092 - 2TET H29 79 2.772 0.427 2.320 - 2TET H30 80 2.939 0.315 2.445 - 2TET H31 81 3.216 0.360 2.120 - 2TET H32 82 3.193 0.300 2.491 - 2TET H33 83 3.352 0.199 2.262 - 2TET H34 84 3.059 0.086 2.435 - 2TET H35 85 3.237 0.067 2.476 - 2TET H36 86 3.188 0.064 2.312 - 2TET H37 87 3.410 0.501 1.882 - 2TET H38 88 3.613 0.563 2.030 - 3TET C45 89 3.428 0.365 2.357 - 3TET O5 90 3.407 0.456 2.437 - 3TET C46 91 3.563 0.348 2.291 - 3TET C47 92 3.671 0.425 2.339 - 3TET C48 93 3.797 0.408 2.279 - 3TET C49 94 3.814 0.340 2.157 - 3TET C50 95 3.944 0.348 2.083 - 3TET C51 96 4.014 0.238 2.025 - 3TET C52 97 4.131 0.257 1.947 - 3TET C53 98 4.173 0.383 1.904 - 3TET O6 99 4.289 0.386 1.829 - 3TET C54 100 4.282 0.482 1.724 - 3TET C55 101 4.098 0.495 1.952 - 3TET C56 102 3.993 0.475 2.043 - 3TET C57 103 3.972 0.095 2.056 - 3TET C58 104 3.961 -0.007 1.951 - 3TET C59 105 3.932 -0.137 1.982 - 3TET C60 106 3.902 -0.169 2.115 - 3TET C61 107 3.910 -0.075 2.218 - 3TET C62 108 3.941 0.060 2.185 - 3TET C63 109 3.877 -0.119 2.363 - 3TET N3 110 3.821 -0.014 2.449 - 3TET C64 111 4.011 -0.179 2.422 - 3TET C65 112 3.704 0.269 2.108 - 3TET C66 113 3.583 0.270 2.177 - 3TET H39 114 3.658 0.493 2.422 - 3TET H40 115 3.878 0.463 2.325 - 3TET H41 116 4.191 0.172 1.917 - 3TET H42 117 4.293 0.582 1.767 - 3TET H43 118 4.186 0.480 1.672 - 3TET H44 119 4.365 0.462 1.656 - 3TET H45 120 4.120 0.598 1.927 - 3TET H46 121 3.941 0.565 2.075 - 3TET H47 122 3.982 0.014 1.848 - 3TET H48 123 3.937 -0.207 1.899 - 3TET H49 124 3.865 -0.268 2.141 - 3TET H50 125 3.931 0.141 2.256 - 3TET H51 126 3.807 -0.203 2.356 - 3TET H52 127 3.890 0.029 2.512 - 3TET H53 128 4.063 -0.237 2.346 - 3TET H54 129 3.992 -0.238 2.512 - 3TET H55 130 4.081 -0.102 2.457 - 3TET H56 131 3.714 0.206 2.019 - 3TET H57 132 3.508 0.215 2.121 - 4TET C67 133 3.688 0.012 2.475 - 4TET O7 134 3.606 -0.038 2.403 - 4TET C68 135 3.653 0.117 2.570 - 4TET C69 136 3.534 0.125 2.621 - 4TET C70 137 3.494 0.226 2.710 - 4TET C71 138 3.569 0.344 2.723 - 4TET C72 139 3.530 0.455 2.807 - 4TET C73 140 3.616 0.525 2.895 - 4TET C74 141 3.563 0.627 2.975 - 4TET C75 142 3.430 0.671 2.969 - 4TET O8 143 3.384 0.761 3.058 - 4TET C76 144 3.240 0.786 3.074 - 4TET C77 145 3.349 0.606 2.876 - 4TET C78 146 3.398 0.498 2.802 - 4TET C79 147 3.758 0.498 2.918 - 4TET C80 148 3.852 0.599 2.890 - 4TET C81 149 3.989 0.571 2.907 - 4TET C82 150 4.033 0.444 2.947 - 4TET C83 151 3.937 0.345 2.963 - 4TET C84 152 3.801 0.367 2.954 - 4TET C85 153 3.983 0.207 3.006 - 4TET N4 154 3.941 0.116 2.904 - 4TET C86 155 3.919 0.159 3.140 - 4TET C87 156 3.695 0.340 2.662 - 4TET C88 157 3.745 0.221 2.600 - 4TET H58 158 3.458 0.049 2.600 - 4TET H59 159 3.399 0.215 2.759 - 4TET H60 160 3.631 0.670 3.048 - 4TET H61 161 3.214 0.849 3.161 - 4TET H62 162 3.190 0.689 3.091 - 4TET H63 163 3.193 0.834 2.988 - 4TET H64 164 3.245 0.634 2.881 - 4TET H65 165 3.322 0.439 2.751 - 4TET H66 166 3.821 0.697 2.853 - 4TET H67 167 4.062 0.649 2.890 - 4TET H68 168 4.137 0.429 2.971 - 4TET H69 169 3.725 0.290 2.966 - 4TET H70 170 4.092 0.201 3.021 - 4TET H71 171 3.842 0.108 2.887 - 4TET H72 172 3.952 0.217 3.227 - 4TET H73 173 3.950 0.055 3.149 - 4TET H74 174 3.810 0.161 3.132 - 4TET H75 175 3.770 0.415 2.680 - 4TET H76 176 3.850 0.217 2.572 - 5CAP C89 177 4.507 0.832 2.555 - 5CAP O9 178 4.395 0.921 2.545 - 5CAP H77 179 4.481 0.731 2.521 - 5CAP H78 180 4.544 0.826 2.658 - 5CAP H79 181 4.588 0.871 2.493 - 6CAP C90 182 4.388 0.048 2.772 - 6CAP C91 183 4.251 0.021 2.716 - 6CAP C92 184 4.246 -0.130 2.691 - 6CAP C93 185 4.230 0.104 2.590 - 6CAP O10 186 4.161 0.057 2.824 - 6CAP C94 187 4.026 0.065 2.803 - 6CAP O11 188 3.959 0.019 2.716 - 6CAP H80 189 4.469 0.013 2.707 - 6CAP H81 190 4.386 -0.003 2.868 - 6CAP H82 191 4.402 0.155 2.792 - 6CAP H83 192 4.305 -0.161 2.604 - 6CAP H84 193 4.141 -0.158 2.679 - 6CAP H85 194 4.294 -0.180 2.776 - 6CAP H86 195 4.237 0.208 2.621 - 6CAP H87 196 4.307 0.087 2.515 - 6CAP H88 197 4.133 0.082 2.546 - 4.31701 4.31701 4.31701 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 135600.0 - 197 - 1TET C1 1 3.311 1.194 2.591 - 1TET O1 2 3.260 1.217 2.702 - 1TET C2 3 3.438 1.122 2.587 - 1TET C3 4 3.496 1.083 2.461 - 1TET C4 5 3.614 1.013 2.452 - 1TET C5 6 3.690 0.983 2.570 - 1TET C6 7 3.817 0.901 2.572 - 1TET C7 8 3.911 0.896 2.466 - 1TET C8 9 4.012 0.801 2.472 - 1TET C9 10 4.028 0.713 2.576 - 1TET O2 11 4.131 0.626 2.570 - 1TET C10 12 4.208 0.616 2.694 - 1TET C11 13 3.934 0.717 2.681 - 1TET C12 14 3.830 0.806 2.677 - 1TET C13 15 3.905 0.982 2.350 - 1TET C14 16 3.907 1.119 2.374 - 1TET C15 17 3.874 1.212 2.274 - 1TET C16 18 3.830 1.157 2.150 - 1TET C17 19 3.834 1.022 2.119 - 1TET C18 20 3.872 0.934 2.219 - 1TET C19 21 3.775 0.975 1.986 - 1TET N1 22 3.640 0.936 2.016 - 1TET C20 23 3.862 0.865 1.923 - 1TET C21 24 3.632 1.021 2.693 - 1TET C22 25 3.512 1.090 2.696 - 1TET H1 26 3.431 1.099 2.376 - 1TET H2 27 3.641 0.968 2.357 - 1TET H3 28 4.082 0.797 2.390 - 1TET H4 29 4.310 0.639 2.665 - 1TET H5 30 4.198 0.517 2.740 - 1TET H6 31 4.182 0.697 2.763 - 1TET H7 32 3.943 0.645 2.759 - 1TET H8 33 3.767 0.801 2.765 - 1TET H9 34 3.924 1.164 2.470 - 1TET H10 35 3.865 1.317 2.299 - 1TET H11 36 3.799 1.225 2.072 - 1TET H12 37 3.875 0.826 2.204 - 1TET H13 38 3.772 1.059 1.917 - 1TET H14 39 3.633 0.848 2.067 - 1TET H15 40 3.828 0.771 1.969 - 1TET H16 41 3.971 0.870 1.924 - 1TET H17 42 3.832 0.868 1.819 - 1TET H18 43 3.696 1.010 2.780 - 1TET H19 44 3.470 1.126 2.790 - 2TET C23 45 3.525 1.017 2.012 - 2TET O3 46 3.539 1.136 1.993 - 2TET C24 47 3.392 0.955 2.045 - 2TET C25 48 3.372 0.816 2.042 - 2TET C26 49 3.248 0.762 2.074 - 2TET C27 50 3.142 0.839 2.112 - 2TET C28 51 3.014 0.788 2.153 - 2TET C29 52 3.005 0.674 2.235 - 2TET C30 53 2.878 0.630 2.280 - 2TET C31 54 2.765 0.700 2.237 - 2TET O4 55 2.651 0.664 2.306 - 2TET C32 56 2.534 0.736 2.282 - 2TET C33 57 2.775 0.812 2.152 - 2TET C34 58 2.902 0.854 2.112 - 2TET C35 59 3.122 0.602 2.293 - 2TET C36 60 3.124 0.461 2.295 - 2TET C37 61 3.240 0.400 2.339 - 2TET C38 62 3.352 0.467 2.390 - 2TET C39 63 3.346 0.606 2.402 - 2TET C40 64 3.229 0.670 2.352 - 2TET C41 65 3.453 0.695 2.465 - 2TET N2 66 3.581 0.632 2.442 - 2TET C42 67 3.418 0.690 2.615 - 2TET C43 68 3.165 0.979 2.113 - 2TET C44 69 3.288 1.034 2.089 - 2TET H20 70 3.452 0.746 2.019 - 2TET H21 71 3.232 0.655 2.073 - 2TET H22 72 2.865 0.544 2.344 - 2TET H23 73 2.495 0.730 2.181 - 2TET H24 74 2.544 0.843 2.305 - 2TET H25 75 2.452 0.695 2.343 - 2TET H26 76 2.687 0.868 2.125 - 2TET H27 77 2.920 0.938 2.046 - 2TET H28 78 3.042 0.400 2.259 - 2TET H29 79 3.237 0.293 2.326 - 2TET H30 80 3.440 0.417 2.429 - 2TET H31 81 3.230 0.778 2.354 - 2TET H32 82 3.458 0.798 2.428 - 2TET H33 83 3.606 0.549 2.496 - 2TET H34 84 3.442 0.589 2.650 - 2TET H35 85 3.314 0.715 2.639 - 2TET H36 86 3.484 0.763 2.663 - 2TET H37 87 3.093 1.058 2.134 - 2TET H38 88 3.297 1.142 2.093 - 3TET C45 89 3.647 0.637 2.319 - 3TET O5 90 3.619 0.726 2.236 - 3TET C46 91 3.760 0.549 2.297 - 3TET C47 92 3.828 0.478 2.405 - 3TET C48 93 3.945 0.402 2.382 - 3TET C49 94 4.003 0.404 2.254 - 3TET C50 95 4.136 0.339 2.235 - 3TET C51 96 4.145 0.229 2.143 - 3TET C52 97 4.268 0.180 2.104 - 3TET C53 98 4.391 0.224 2.164 - 3TET O6 99 4.507 0.172 2.119 - 3TET C54 100 4.631 0.235 2.150 - 3TET C55 101 4.380 0.330 2.257 - 3TET C56 102 4.253 0.388 2.290 - 3TET C57 103 4.022 0.156 2.088 - 3TET C58 104 4.005 0.132 1.954 - 3TET C59 105 3.887 0.073 1.901 - 3TET C60 106 3.796 0.020 1.995 - 3TET C61 107 3.815 0.039 2.138 - 3TET C62 108 3.926 0.110 2.180 - 3TET C63 109 3.714 -0.030 2.232 - 3TET N3 110 3.717 0.030 2.361 - 3TET C64 111 3.749 -0.182 2.251 - 3TET C65 112 3.937 0.466 2.149 - 3TET C66 113 3.816 0.534 2.171 - 3TET H39 114 3.788 0.473 2.506 - 3TET H40 115 3.993 0.344 2.460 - 3TET H41 116 4.274 0.098 2.034 - 3TET H42 117 4.643 0.265 2.254 - 3TET H43 118 4.655 0.319 2.083 - 3TET H44 119 4.703 0.154 2.136 - 3TET H45 120 4.464 0.380 2.305 - 3TET H46 121 4.245 0.476 2.353 - 3TET H47 122 4.082 0.164 1.886 - 3TET H48 123 3.865 0.056 1.796 - 3TET H49 124 3.711 -0.041 1.972 - 3TET H50 125 3.951 0.127 2.285 - 3TET H51 126 3.614 -0.019 2.189 - 3TET H52 127 3.809 0.024 2.406 - 3TET H53 128 3.729 -0.232 2.157 - 3TET H54 129 3.677 -0.229 2.318 - 3TET H55 130 3.851 -0.207 2.282 - 3TET H56 131 3.978 0.458 2.048 - 3TET H57 132 3.766 0.575 2.085 - 4TET C67 133 3.607 0.084 2.428 - 4TET O7 134 3.493 0.081 2.379 - 4TET C68 135 3.627 0.167 2.548 - 4TET C69 136 3.514 0.224 2.612 - 4TET C70 137 3.533 0.311 2.720 - 4TET C71 138 3.665 0.339 2.774 - 4TET C72 139 3.685 0.425 2.888 - 4TET C73 140 3.789 0.387 2.982 - 4TET C74 141 3.796 0.461 3.102 - 4TET C75 142 3.711 0.573 3.119 - 4TET O8 143 3.716 0.645 3.240 - 4TET C76 144 3.603 0.711 3.295 - 4TET C77 145 3.617 0.611 3.030 - 4TET C78 146 3.601 0.536 2.911 - 4TET C79 147 3.890 0.279 2.970 - 4TET C80 148 4.024 0.315 2.982 - 4TET C81 149 4.122 0.216 2.982 - 4TET C82 150 4.087 0.085 2.959 - 4TET C83 151 3.952 0.047 2.935 - 4TET C84 152 3.851 0.146 2.948 - 4TET C85 153 3.916 -0.091 2.890 - 4TET N4 154 3.875 -0.101 2.751 - 4TET C86 155 3.814 -0.152 2.979 - 4TET C87 156 3.771 0.284 2.699 - 4TET C88 157 3.757 0.202 2.590 - 4TET H58 158 3.414 0.198 2.577 - 4TET H59 159 3.448 0.363 2.762 - 4TET H60 160 3.869 0.437 3.179 - 4TET H61 161 3.605 0.811 3.251 - 4TET H62 162 3.609 0.717 3.404 - 4TET H63 163 3.510 0.658 3.269 - 4TET H64 164 3.562 0.704 3.042 - 4TET H65 165 3.522 0.578 2.849 - 4TET H66 166 4.050 0.420 3.001 - 4TET H67 167 4.223 0.245 3.008 - 4TET H68 168 4.163 0.007 2.954 - 4TET H69 169 3.745 0.123 2.940 - 4TET H70 170 4.007 -0.151 2.899 - 4TET H71 171 3.781 -0.135 2.732 - 4TET H72 172 3.827 -0.139 3.087 - 4TET H73 173 3.816 -0.259 2.960 - 4TET H74 174 3.715 -0.114 2.951 - 4TET H75 175 3.875 0.302 2.722 - 4TET H76 176 3.846 0.160 2.545 - 5CAP C89 177 3.156 1.327 2.480 - 5CAP O9 178 3.270 1.252 2.473 - 5CAP H77 179 3.140 1.387 2.390 - 5CAP H78 180 3.150 1.396 2.565 - 5CAP H79 181 3.068 1.263 2.486 - 6CAP C90 182 4.194 -0.121 2.448 - 6CAP C91 183 4.194 -0.025 2.564 - 6CAP C92 184 4.151 0.115 2.516 - 6CAP C93 185 4.340 -0.006 2.622 - 6CAP O10 186 4.097 -0.071 2.663 - 6CAP C94 187 3.959 -0.085 2.645 - 6CAP O11 188 3.902 -0.089 2.535 - 6CAP H80 189 4.235 -0.217 2.479 - 6CAP H81 190 4.265 -0.083 2.375 - 6CAP H82 191 4.100 -0.139 2.393 - 6CAP H83 192 4.206 0.140 2.424 - 6CAP H84 193 4.156 0.192 2.593 - 6CAP H85 194 4.044 0.112 2.489 - 6CAP H86 195 4.411 0.011 2.540 - 6CAP H87 196 4.338 0.083 2.685 - 6CAP H88 197 4.370 -0.091 2.684 - 4.30513 4.30513 4.30513 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 135800.0 - 197 - 1TET C1 1 3.726 0.998 1.938 - 1TET O1 2 3.641 0.937 1.875 - 1TET C2 3 3.681 1.064 2.064 - 1TET C3 4 3.549 1.071 2.103 - 1TET C4 5 3.510 1.148 2.218 - 1TET C5 6 3.605 1.220 2.293 - 1TET C6 7 3.564 1.308 2.407 - 1TET C7 8 3.633 1.317 2.531 - 1TET C8 9 3.588 1.417 2.622 - 1TET C9 10 3.482 1.508 2.597 - 1TET O2 11 3.427 1.602 2.687 - 1TET C10 12 3.501 1.620 2.808 - 1TET C11 13 3.419 1.494 2.472 - 1TET C12 14 3.459 1.396 2.382 - 1TET C13 15 3.737 1.220 2.570 - 1TET C14 16 3.858 1.267 2.625 - 1TET C15 17 3.958 1.180 2.667 - 1TET C16 18 3.931 1.039 2.653 - 1TET C17 19 3.808 0.993 2.605 - 1TET C18 20 3.711 1.084 2.560 - 1TET C19 21 3.781 0.842 2.598 - 1TET N1 22 3.678 0.807 2.499 - 1TET C20 23 3.729 0.795 2.735 - 1TET C21 24 3.745 1.204 2.256 - 1TET C22 25 3.781 1.133 2.141 - 1TET H1 26 3.468 1.023 2.051 - 1TET H2 27 3.404 1.147 2.245 - 1TET H3 28 3.642 1.418 2.716 - 1TET H4 29 3.601 1.664 2.797 - 1TET H5 30 3.510 1.525 2.862 - 1TET H6 31 3.448 1.686 2.877 - 1TET H7 32 3.346 1.572 2.451 - 1TET H8 33 3.408 1.389 2.287 - 1TET H9 34 3.869 1.374 2.636 - 1TET H10 35 4.055 1.213 2.702 - 1TET H11 36 4.011 0.974 2.685 - 1TET H12 37 3.612 1.053 2.529 - 1TET H13 38 3.874 0.790 2.577 - 1TET H14 39 3.588 0.773 2.531 - 1TET H15 40 3.704 0.689 2.727 - 1TET H16 41 3.641 0.850 2.770 - 1TET H17 42 3.808 0.807 2.809 - 1TET H18 43 3.815 1.257 2.319 - 1TET H19 44 3.884 1.142 2.108 - 2TET C23 45 3.696 0.801 2.361 - 2TET O3 46 3.813 0.819 2.318 - 2TET C24 47 3.584 0.777 2.268 - 2TET C25 48 3.449 0.812 2.301 - 2TET C26 49 3.345 0.793 2.212 - 2TET C27 50 3.364 0.717 2.090 - 2TET C28 51 3.246 0.684 2.004 - 2TET C29 52 3.131 0.621 2.059 - 2TET C30 53 3.024 0.602 1.969 - 2TET C31 54 3.030 0.640 1.832 - 2TET O4 55 2.911 0.626 1.764 - 2TET C32 56 2.897 0.692 1.639 - 2TET C33 57 3.144 0.698 1.782 - 2TET C34 58 3.256 0.719 1.867 - 2TET C35 59 3.114 0.602 2.207 - 2TET C36 60 3.000 0.653 2.270 - 2TET C37 61 2.969 0.628 2.405 - 2TET C38 62 3.066 0.548 2.477 - 2TET C39 63 3.179 0.496 2.413 - 2TET C40 64 3.203 0.524 2.276 - 2TET C41 65 3.282 0.408 2.487 - 2TET N2 66 3.419 0.415 2.436 - 2TET C42 67 3.235 0.272 2.466 - 2TET C43 68 3.496 0.690 2.048 - 2TET C44 69 3.601 0.714 2.139 - 2TET H20 70 3.430 0.860 2.395 - 2TET H21 71 3.245 0.825 2.240 - 2TET H22 72 2.936 0.552 2.009 - 2TET H23 73 2.808 0.653 1.589 - 2TET H24 74 2.983 0.668 1.576 - 2TET H25 75 2.887 0.801 1.647 - 2TET H26 76 3.162 0.725 1.679 - 2TET H27 77 3.345 0.771 1.833 - 2TET H28 78 2.947 0.723 2.207 - 2TET H29 79 2.886 0.680 2.451 - 2TET H30 80 3.043 0.531 2.582 - 2TET H31 81 3.287 0.478 2.226 - 2TET H32 82 3.274 0.430 2.594 - 2TET H33 83 3.451 0.335 2.382 - 2TET H34 84 3.309 0.200 2.503 - 2TET H35 85 3.226 0.252 2.358 - 2TET H36 86 3.139 0.254 2.515 - 2TET H37 87 3.503 0.654 1.946 - 2TET H38 88 3.702 0.691 2.104 - 3TET C45 89 3.524 0.497 2.474 - 3TET O5 90 3.499 0.568 2.568 - 3TET C46 91 3.654 0.471 2.416 - 3TET C47 92 3.770 0.483 2.494 - 3TET C48 93 3.894 0.458 2.437 - 3TET C49 94 3.915 0.428 2.304 - 3TET C50 95 4.053 0.432 2.244 - 3TET C51 96 4.099 0.332 2.152 - 3TET C52 97 4.232 0.336 2.105 - 3TET C53 98 4.321 0.437 2.150 - 3TET O6 99 4.448 0.430 2.098 - 3TET C54 100 4.546 0.536 2.129 - 3TET C55 101 4.268 0.539 2.232 - 3TET C56 102 4.139 0.538 2.275 - 3TET C57 103 4.008 0.225 2.100 - 3TET C58 104 3.995 0.211 1.962 - 3TET C59 105 3.902 0.122 1.910 - 3TET C60 106 3.825 0.045 1.999 - 3TET C61 107 3.845 0.052 2.141 - 3TET C62 108 3.934 0.148 2.192 - 3TET C63 109 3.763 -0.036 2.236 - 3TET N3 110 3.760 0.016 2.377 - 3TET C64 111 3.831 -0.171 2.247 - 3TET C65 112 3.798 0.414 2.230 - 3TET C66 113 3.668 0.427 2.284 - 3TET H39 114 3.763 0.503 2.600 - 3TET H40 115 3.984 0.468 2.498 - 3TET H41 116 4.273 0.259 2.039 - 3TET H42 117 4.564 0.541 2.236 - 3TET H43 118 4.503 0.633 2.103 - 3TET H44 119 4.635 0.522 2.067 - 3TET H45 120 4.326 0.629 2.251 - 3TET H46 121 4.092 0.620 2.327 - 3TET H47 122 4.058 0.269 1.896 - 3TET H48 123 3.890 0.116 1.802 - 3TET H49 124 3.756 -0.027 1.956 - 3TET H50 125 3.931 0.169 2.298 - 3TET H51 126 3.668 -0.054 2.185 - 3TET H52 127 3.834 -0.025 2.434 - 3TET H53 128 3.777 -0.242 2.308 - 3TET H54 129 3.931 -0.155 2.289 - 3TET H55 130 3.846 -0.215 2.147 - 3TET H56 131 3.804 0.407 2.121 - 3TET H57 132 3.584 0.407 2.219 - 4TET C67 133 3.657 0.079 2.440 - 4TET O7 134 3.563 0.130 2.376 - 4TET C68 135 3.677 0.128 2.577 - 4TET C69 136 3.570 0.167 2.665 - 4TET C70 137 3.593 0.241 2.785 - 4TET C71 138 3.724 0.266 2.828 - 4TET C72 139 3.744 0.340 2.953 - 4TET C73 140 3.832 0.291 3.059 - 4TET C74 141 3.844 0.370 3.176 - 4TET C75 142 3.774 0.482 3.194 - 4TET O8 143 3.790 0.545 3.313 - 4TET C76 144 3.756 0.685 3.328 - 4TET C77 145 3.689 0.526 3.093 - 4TET C78 146 3.677 0.458 2.978 - 4TET C79 147 3.908 0.162 3.049 - 4TET C80 148 4.041 0.158 3.093 - 4TET C81 149 4.115 0.038 3.071 - 4TET C82 150 4.050 -0.080 3.027 - 4TET C83 151 3.915 -0.076 2.988 - 4TET C84 152 3.851 0.046 2.996 - 4TET C85 153 3.849 -0.191 2.926 - 4TET N4 154 3.816 -0.175 2.787 - 4TET C86 155 3.720 -0.227 2.992 - 4TET C87 156 3.831 0.229 2.743 - 4TET C88 157 3.808 0.155 2.623 - 4TET H58 158 3.474 0.143 2.620 - 4TET H59 159 3.508 0.267 2.847 - 4TET H60 160 3.908 0.332 3.256 - 4TET H61 161 3.811 0.745 3.255 - 4TET H62 162 3.769 0.719 3.430 - 4TET H63 163 3.648 0.702 3.318 - 4TET H64 164 3.636 0.619 3.116 - 4TET H65 165 3.606 0.495 2.904 - 4TET H66 166 4.095 0.247 3.126 - 4TET H67 167 4.221 0.044 3.094 - 4TET H68 168 4.111 -0.169 3.018 - 4TET H69 169 3.751 0.043 2.955 - 4TET H70 170 3.908 -0.282 2.935 - 4TET H71 171 3.754 -0.098 2.759 - 4TET H72 172 3.639 -0.155 2.986 - 4TET H73 173 3.748 -0.254 3.094 - 4TET H74 174 3.687 -0.317 2.937 - 4TET H75 175 3.933 0.250 2.772 - 4TET H76 176 3.893 0.125 2.562 - 5CAP C89 177 3.890 0.934 1.789 - 5CAP O9 178 3.855 1.002 1.904 - 5CAP H77 179 3.997 0.958 1.780 - 5CAP H78 180 3.842 0.968 1.698 - 5CAP H79 181 3.875 0.825 1.797 - 6CAP C90 182 4.154 -0.297 2.501 - 6CAP C91 183 4.148 -0.229 2.636 - 6CAP C92 184 4.164 -0.076 2.623 - 6CAP C93 185 4.280 -0.277 2.714 - 6CAP O10 186 4.032 -0.256 2.716 - 6CAP C94 187 3.913 -0.196 2.690 - 6CAP O11 188 3.877 -0.151 2.582 - 6CAP H80 189 4.176 -0.404 2.513 - 6CAP H81 190 4.238 -0.265 2.438 - 6CAP H82 191 4.061 -0.283 2.447 - 6CAP H83 192 4.270 -0.047 2.630 - 6CAP H84 193 4.109 -0.035 2.708 - 6CAP H85 194 4.125 -0.045 2.526 - 6CAP H86 195 4.264 -0.384 2.731 - 6CAP H87 196 4.367 -0.256 2.651 - 6CAP H88 197 4.289 -0.220 2.807 - 4.33395 4.33395 4.33395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136200.0 - 197 - 1TET C1 1 3.361 1.259 2.541 - 1TET O1 2 3.356 1.361 2.615 - 1TET C2 3 3.464 1.161 2.572 - 1TET C3 4 3.490 1.053 2.488 - 1TET C4 5 3.601 0.970 2.495 - 1TET C5 6 3.684 0.990 2.605 - 1TET C6 7 3.799 0.892 2.625 - 1TET C7 8 3.899 0.878 2.524 - 1TET C8 9 3.996 0.785 2.548 - 1TET C9 10 3.991 0.695 2.659 - 1TET O2 11 4.102 0.615 2.675 - 1TET C10 12 4.112 0.532 2.788 - 1TET C11 13 3.891 0.712 2.755 - 1TET C12 14 3.791 0.807 2.731 - 1TET C13 15 3.903 0.956 2.403 - 1TET C14 16 3.951 1.083 2.406 - 1TET C15 17 3.965 1.162 2.300 - 1TET C16 18 3.921 1.115 2.174 - 1TET C17 19 3.874 0.985 2.165 - 1TET C18 20 3.869 0.902 2.282 - 1TET C19 21 3.821 0.943 2.033 - 1TET N1 22 3.685 0.904 2.052 - 1TET C20 23 3.909 0.844 1.965 - 1TET C21 24 3.655 1.091 2.701 - 1TET C22 25 3.550 1.180 2.680 - 1TET H1 26 3.437 1.045 2.395 - 1TET H2 27 3.616 0.887 2.427 - 1TET H3 28 4.074 0.771 2.473 - 1TET H4 29 4.203 0.473 2.785 - 1TET H5 30 4.025 0.466 2.795 - 1TET H6 31 4.118 0.594 2.879 - 1TET H7 32 3.880 0.656 2.847 - 1TET H8 33 3.710 0.818 2.802 - 1TET H9 34 3.980 1.122 2.504 - 1TET H10 35 4.004 1.262 2.315 - 1TET H11 36 3.931 1.185 2.092 - 1TET H12 37 3.832 0.801 2.271 - 1TET H13 38 3.821 1.035 1.973 - 1TET H14 39 3.667 0.823 2.111 - 1TET H15 40 3.918 0.761 2.034 - 1TET H16 41 4.009 0.883 1.942 - 1TET H17 42 3.869 0.809 1.869 - 1TET H18 43 3.715 1.099 2.792 - 1TET H19 44 3.540 1.264 2.747 - 2TET C23 45 3.581 0.991 2.039 - 2TET O3 46 3.610 1.110 2.018 - 2TET C24 47 3.441 0.953 2.051 - 2TET C25 48 3.398 0.817 2.048 - 2TET C26 49 3.266 0.781 2.059 - 2TET C27 50 3.163 0.876 2.094 - 2TET C28 51 3.025 0.827 2.128 - 2TET C29 52 3.000 0.718 2.212 - 2TET C30 53 2.867 0.685 2.242 - 2TET C31 54 2.760 0.754 2.189 - 2TET O4 55 2.634 0.711 2.235 - 2TET C32 56 2.525 0.714 2.147 - 2TET C33 57 2.784 0.856 2.099 - 2TET C34 58 2.912 0.892 2.073 - 2TET C35 59 3.104 0.633 2.279 - 2TET C36 60 3.089 0.494 2.264 - 2TET C37 61 3.182 0.410 2.321 - 2TET C38 62 3.285 0.461 2.403 - 2TET C39 63 3.306 0.602 2.411 - 2TET C40 64 3.215 0.690 2.347 - 2TET C41 65 3.433 0.657 2.471 - 2TET N2 66 3.551 0.583 2.434 - 2TET C42 67 3.426 0.663 2.625 - 2TET C43 68 3.203 1.008 2.102 - 2TET C44 69 3.338 1.045 2.082 - 2TET H20 70 3.467 0.742 2.012 - 2TET H21 71 3.237 0.678 2.040 - 2TET H22 72 2.840 0.600 2.304 - 2TET H23 73 2.561 0.654 2.062 - 2TET H24 74 2.497 0.816 2.118 - 2TET H25 75 2.434 0.674 2.192 - 2TET H26 76 2.701 0.911 2.056 - 2TET H27 77 2.926 0.971 2.000 - 2TET H28 78 3.017 0.455 2.193 - 2TET H29 79 3.163 0.304 2.315 - 2TET H30 80 3.354 0.390 2.447 - 2TET H31 81 3.228 0.798 2.347 - 2TET H32 82 3.436 0.760 2.434 - 2TET H33 83 3.599 0.527 2.503 - 2TET H34 84 3.409 0.561 2.660 - 2TET H35 85 3.337 0.720 2.653 - 2TET H36 86 3.515 0.701 2.675 - 2TET H37 87 3.139 1.091 2.130 - 2TET H38 88 3.368 1.148 2.101 - 3TET C45 89 3.620 0.609 2.315 - 3TET O5 90 3.583 0.695 2.234 - 3TET C46 91 3.750 0.538 2.287 - 3TET C47 92 3.831 0.505 2.391 - 3TET C48 93 3.957 0.443 2.361 - 3TET C49 94 3.995 0.415 2.237 - 3TET C50 95 4.126 0.351 2.203 - 3TET C51 96 4.137 0.232 2.122 - 3TET C52 97 4.271 0.194 2.087 - 3TET C53 98 4.389 0.253 2.134 - 3TET O6 99 4.516 0.196 2.117 - 3TET C54 100 4.535 0.056 2.147 - 3TET C55 101 4.368 0.374 2.199 - 3TET C56 102 4.244 0.425 2.234 - 3TET C57 103 4.023 0.145 2.081 - 3TET C58 104 4.022 0.105 1.952 - 3TET C59 105 3.915 0.029 1.905 - 3TET C60 106 3.810 -0.011 1.994 - 3TET C61 107 3.816 0.035 2.125 - 3TET C62 108 3.924 0.112 2.170 - 3TET C63 109 3.704 -0.009 2.217 - 3TET N3 110 3.713 0.060 2.345 - 3TET C64 111 3.716 -0.158 2.237 - 3TET C65 112 3.915 0.447 2.128 - 3TET C66 113 3.795 0.509 2.151 - 3TET H39 114 3.812 0.527 2.495 - 3TET H40 115 4.014 0.419 2.451 - 3TET H41 116 4.280 0.099 2.033 - 3TET H42 117 4.472 0.025 2.232 - 3TET H43 118 4.639 0.043 2.179 - 3TET H44 119 4.510 -0.006 2.061 - 3TET H45 120 4.462 0.420 2.230 - 3TET H46 121 4.242 0.517 2.292 - 3TET H47 122 4.097 0.132 1.878 - 3TET H48 123 3.905 0.002 1.800 - 3TET H49 124 3.728 -0.070 1.953 - 3TET H50 125 3.932 0.130 2.276 - 3TET H51 126 3.610 0.015 2.166 - 3TET H52 127 3.786 0.034 2.411 - 3TET H53 128 3.720 -0.209 2.139 - 3TET H54 129 3.633 -0.197 2.298 - 3TET H55 130 3.813 -0.172 2.284 - 3TET H56 131 3.946 0.422 2.028 - 3TET H57 132 3.730 0.533 2.067 - 4TET C67 133 3.614 0.140 2.397 - 4TET O7 134 3.515 0.177 2.328 - 4TET C68 135 3.630 0.212 2.526 - 4TET C69 136 3.518 0.242 2.608 - 4TET C70 137 3.535 0.308 2.728 - 4TET C71 138 3.663 0.355 2.770 - 4TET C72 139 3.681 0.427 2.899 - 4TET C73 140 3.783 0.404 2.994 - 4TET C74 141 3.787 0.485 3.114 - 4TET C75 142 3.694 0.580 3.137 - 4TET O8 143 3.710 0.657 3.250 - 4TET C76 144 3.589 0.681 3.321 - 4TET C77 145 3.596 0.603 3.040 - 4TET C78 146 3.585 0.527 2.926 - 4TET C79 147 3.883 0.293 2.978 - 4TET C80 148 4.011 0.311 3.023 - 4TET C81 149 4.111 0.214 3.020 - 4TET C82 150 4.072 0.085 2.981 - 4TET C83 151 3.949 0.062 2.928 - 4TET C84 152 3.853 0.164 2.925 - 4TET C85 153 3.922 -0.082 2.869 - 4TET N4 154 3.889 -0.063 2.730 - 4TET C86 155 3.810 -0.149 2.940 - 4TET C87 156 3.771 0.334 2.683 - 4TET C88 157 3.755 0.257 2.566 - 4TET H58 158 3.415 0.221 2.583 - 4TET H59 159 3.446 0.324 2.789 - 4TET H60 160 3.860 0.467 3.192 - 4TET H61 161 3.516 0.599 3.320 - 4TET H62 162 3.538 0.767 3.277 - 4TET H63 163 3.608 0.701 3.427 - 4TET H64 164 3.513 0.671 3.054 - 4TET H65 165 3.500 0.548 2.862 - 4TET H66 166 4.039 0.408 3.065 - 4TET H67 167 4.211 0.227 3.059 - 4TET H68 168 4.146 0.006 2.975 - 4TET H69 169 3.752 0.149 2.888 - 4TET H70 170 4.011 -0.145 2.879 - 4TET H71 171 3.801 -0.023 2.702 - 4TET H72 172 3.830 -0.151 3.047 - 4TET H73 173 3.800 -0.248 2.895 - 4TET H74 174 3.725 -0.087 2.915 - 4TET H75 175 3.870 0.375 2.698 - 4TET H76 176 3.836 0.233 2.499 - 5CAP C89 177 3.175 1.326 2.410 - 5CAP O9 178 3.276 1.230 2.442 - 5CAP H77 179 3.217 1.424 2.383 - 5CAP H78 180 3.100 1.347 2.487 - 5CAP H79 181 3.130 1.303 2.313 - 6CAP C90 182 4.214 -0.042 2.434 - 6CAP C91 183 4.211 -0.009 2.590 - 6CAP C92 184 4.193 0.149 2.600 - 6CAP C93 185 4.344 -0.055 2.644 - 6CAP O10 186 4.111 -0.079 2.659 - 6CAP C94 187 3.982 -0.051 2.630 - 6CAP O11 188 3.937 -0.019 2.521 - 6CAP H80 189 4.192 -0.147 2.419 - 6CAP H81 190 4.314 -0.020 2.392 - 6CAP H82 191 4.156 0.023 2.367 - 6CAP H83 192 4.200 0.183 2.703 - 6CAP H84 193 4.099 0.182 2.556 - 6CAP H85 194 4.273 0.195 2.540 - 6CAP H86 195 4.365 -0.160 2.624 - 6CAP H87 196 4.430 -0.008 2.595 - 6CAP H88 197 4.343 -0.039 2.752 - 4.32011 4.32011 4.32011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136400.0 - 197 - 1TET C1 1 3.334 1.227 2.662 - 1TET O1 2 3.290 1.253 2.773 - 1TET C2 3 3.450 1.142 2.648 - 1TET C3 4 3.482 1.080 2.528 - 1TET C4 5 3.600 0.999 2.513 - 1TET C5 6 3.681 0.971 2.620 - 1TET C6 7 3.797 0.878 2.603 - 1TET C7 8 3.890 0.879 2.492 - 1TET C8 9 4.002 0.795 2.493 - 1TET C9 10 4.027 0.710 2.597 - 1TET O2 11 4.135 0.628 2.590 - 1TET C10 12 4.161 0.533 2.694 - 1TET C11 13 3.940 0.707 2.707 - 1TET C12 14 3.825 0.787 2.706 - 1TET C13 15 3.883 0.975 2.377 - 1TET C14 16 3.947 1.099 2.385 - 1TET C15 17 3.954 1.173 2.271 - 1TET C16 18 3.906 1.126 2.144 - 1TET C17 19 3.843 1.003 2.130 - 1TET C18 20 3.828 0.933 2.252 - 1TET C19 21 3.791 0.958 1.998 - 1TET N1 22 3.648 0.928 2.025 - 1TET C20 23 3.859 0.829 1.952 - 1TET C21 24 3.644 1.021 2.744 - 1TET C22 25 3.543 1.116 2.751 - 1TET H1 26 3.412 1.100 2.447 - 1TET H2 27 3.617 0.948 2.418 - 1TET H3 28 4.075 0.812 2.414 - 1TET H4 29 4.069 0.481 2.724 - 1TET H5 30 4.193 0.579 2.788 - 1TET H6 31 4.236 0.461 2.659 - 1TET H7 32 3.957 0.640 2.791 - 1TET H8 33 3.754 0.780 2.788 - 1TET H9 34 3.997 1.135 2.475 - 1TET H10 35 3.997 1.273 2.272 - 1TET H11 36 3.907 1.199 2.063 - 1TET H12 37 3.790 0.831 2.251 - 1TET H13 38 3.806 1.040 1.926 - 1TET H14 39 3.627 0.835 2.063 - 1TET H15 40 3.853 0.748 2.024 - 1TET H16 41 3.963 0.853 1.927 - 1TET H17 42 3.804 0.793 1.865 - 1TET H18 43 3.696 0.992 2.835 - 1TET H19 44 3.523 1.165 2.846 - 2TET C23 45 3.539 1.017 2.020 - 2TET O3 46 3.561 1.137 1.988 - 2TET C24 47 3.407 0.971 2.052 - 2TET C25 48 3.372 0.839 2.024 - 2TET C26 49 3.249 0.799 2.058 - 2TET C27 50 3.156 0.879 2.133 - 2TET C28 51 3.028 0.829 2.180 - 2TET C29 52 3.005 0.702 2.241 - 2TET C30 53 2.873 0.668 2.272 - 2TET C31 54 2.766 0.754 2.265 - 2TET O4 55 2.639 0.723 2.319 - 2TET C32 56 2.638 0.661 2.454 - 2TET C33 57 2.791 0.883 2.211 - 2TET C34 58 2.914 0.911 2.162 - 2TET C35 59 3.106 0.608 2.283 - 2TET C36 60 3.075 0.470 2.277 - 2TET C37 61 3.178 0.379 2.316 - 2TET C38 62 3.307 0.428 2.358 - 2TET C39 63 3.337 0.569 2.366 - 2TET C40 64 3.232 0.651 2.332 - 2TET C41 65 3.466 0.630 2.415 - 2TET N2 66 3.580 0.550 2.373 - 2TET C42 67 3.469 0.638 2.565 - 2TET C43 68 3.198 1.007 2.161 - 2TET C44 69 3.322 1.058 2.112 - 2TET H20 70 3.438 0.774 1.967 - 2TET H21 71 3.226 0.695 2.038 - 2TET H22 72 2.861 0.575 2.327 - 2TET H23 73 2.537 0.678 2.494 - 2TET H24 74 2.714 0.714 2.513 - 2TET H25 75 2.650 0.553 2.453 - 2TET H26 76 2.703 0.947 2.210 - 2TET H27 77 2.910 1.009 2.115 - 2TET H28 78 2.979 0.436 2.239 - 2TET H29 79 3.163 0.273 2.326 - 2TET H30 80 3.385 0.359 2.390 - 2TET H31 81 3.247 0.757 2.348 - 2TET H32 82 3.483 0.733 2.384 - 2TET H33 83 3.592 0.457 2.410 - 2TET H34 84 3.504 0.545 2.609 - 2TET H35 85 3.370 0.658 2.607 - 2TET H36 86 3.550 0.705 2.593 - 2TET H37 87 3.132 1.069 2.221 - 2TET H38 88 3.357 1.158 2.134 - 3TET C45 89 3.653 0.572 2.260 - 3TET O5 90 3.603 0.651 2.182 - 3TET C46 91 3.779 0.506 2.232 - 3TET C47 92 3.869 0.502 2.343 - 3TET C48 93 3.993 0.441 2.323 - 3TET C49 94 4.031 0.379 2.206 - 3TET C50 95 4.149 0.304 2.189 - 3TET C51 96 4.149 0.179 2.122 - 3TET C52 97 4.276 0.117 2.093 - 3TET C53 98 4.402 0.170 2.130 - 3TET O6 99 4.517 0.098 2.104 - 3TET C54 100 4.645 0.157 2.129 - 3TET C55 101 4.396 0.292 2.204 - 3TET C56 102 4.275 0.353 2.227 - 3TET C57 103 4.028 0.102 2.082 - 3TET C58 104 4.020 0.032 1.959 - 3TET C59 105 3.901 -0.026 1.916 - 3TET C60 106 3.799 -0.034 2.008 - 3TET C61 107 3.797 0.026 2.133 - 3TET C62 108 3.913 0.092 2.165 - 3TET C63 109 3.686 0.006 2.224 - 3TET N3 110 3.695 0.102 2.335 - 3TET C64 111 3.681 -0.141 2.276 - 3TET C65 112 3.944 0.395 2.093 - 3TET C66 113 3.817 0.452 2.104 - 3TET H39 114 3.842 0.554 2.435 - 3TET H40 115 4.065 0.430 2.402 - 3TET H41 116 4.271 0.023 2.040 - 3TET H42 117 4.724 0.095 2.087 - 3TET H43 118 4.663 0.162 2.237 - 3TET H44 119 4.649 0.253 2.078 - 3TET H45 120 4.487 0.339 2.241 - 3TET H46 121 4.279 0.457 2.258 - 3TET H47 122 4.109 0.029 1.897 - 3TET H48 123 3.890 -0.082 1.823 - 3TET H49 124 3.720 -0.100 1.977 - 3TET H50 125 3.928 0.140 2.262 - 3TET H51 126 3.609 0.039 2.153 - 3TET H52 127 3.788 0.095 2.375 - 3TET H53 128 3.678 -0.216 2.197 - 3TET H54 129 3.589 -0.153 2.334 - 3TET H55 130 3.766 -0.157 2.342 - 3TET H56 131 3.973 0.363 1.994 - 3TET H57 132 3.752 0.451 2.017 - 4TET C67 133 3.589 0.147 2.404 - 4TET O7 134 3.473 0.132 2.360 - 4TET C68 135 3.606 0.222 2.534 - 4TET C69 136 3.506 0.228 2.634 - 4TET C70 137 3.528 0.304 2.753 - 4TET C71 138 3.646 0.378 2.770 - 4TET C72 139 3.659 0.470 2.895 - 4TET C73 140 3.765 0.464 2.986 - 4TET C74 141 3.769 0.558 3.091 - 4TET C75 142 3.668 0.657 3.112 - 4TET O8 143 3.676 0.729 3.228 - 4TET C76 144 3.558 0.769 3.287 - 4TET C77 145 3.570 0.656 3.020 - 4TET C78 146 3.565 0.569 2.914 - 4TET C79 147 3.868 0.356 2.983 - 4TET C80 148 3.999 0.393 3.015 - 4TET C81 149 4.107 0.307 2.995 - 4TET C82 150 4.079 0.176 2.942 - 4TET C83 151 3.945 0.134 2.922 - 4TET C84 152 3.843 0.223 2.937 - 4TET C85 153 3.915 -0.006 2.864 - 4TET N4 154 3.886 0.008 2.719 - 4TET C86 155 3.796 -0.083 2.925 - 4TET C87 156 3.742 0.370 2.673 - 4TET C88 157 3.721 0.299 2.555 - 4TET H58 158 3.418 0.169 2.610 - 4TET H59 159 3.443 0.317 2.821 - 4TET H60 160 3.845 0.562 3.167 - 4TET H61 161 3.577 0.794 3.391 - 4TET H62 162 3.480 0.691 3.286 - 4TET H63 163 3.519 0.858 3.236 - 4TET H64 164 3.502 0.739 3.024 - 4TET H65 165 3.484 0.581 2.843 - 4TET H66 166 4.018 0.495 3.048 - 4TET H67 167 4.209 0.338 3.016 - 4TET H68 168 4.152 0.099 2.920 - 4TET H69 169 3.740 0.196 2.916 - 4TET H70 170 4.005 -0.068 2.862 - 4TET H71 171 3.790 0.028 2.692 - 4TET H72 172 3.831 -0.097 3.029 - 4TET H73 173 3.778 -0.180 2.880 - 4TET H74 174 3.701 -0.029 2.919 - 4TET H75 175 3.832 0.426 2.691 - 4TET H76 176 3.799 0.288 2.481 - 5CAP C89 177 3.146 1.346 2.571 - 5CAP O9 178 3.260 1.260 2.553 - 5CAP H77 179 3.172 1.434 2.631 - 5CAP H78 180 3.070 1.303 2.636 - 5CAP H79 181 3.101 1.369 2.474 - 6CAP C90 182 4.146 -0.168 2.425 - 6CAP C91 183 4.195 -0.058 2.525 - 6CAP C92 184 4.210 0.074 2.450 - 6CAP C93 185 4.338 -0.090 2.584 - 6CAP O10 186 4.102 -0.050 2.633 - 6CAP C94 187 3.975 -0.001 2.614 - 6CAP O11 188 3.928 0.030 2.509 - 6CAP H80 189 4.128 -0.261 2.481 - 6CAP H81 190 4.213 -0.186 2.339 - 6CAP H82 191 4.056 -0.146 2.368 - 6CAP H83 192 4.201 0.154 2.524 - 6CAP H84 193 4.123 0.092 2.384 - 6CAP H85 194 4.300 0.074 2.388 - 6CAP H86 195 4.347 -0.193 2.619 - 6CAP H87 196 4.408 -0.079 2.500 - 6CAP H88 197 4.357 -0.021 2.665 - 4.31524 4.31524 4.31524 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136800.0 - 197 - 1TET C1 1 3.425 1.152 2.181 - 1TET O1 2 3.319 1.107 2.223 - 1TET C2 3 3.520 1.214 2.275 - 1TET C3 4 3.639 1.276 2.229 - 1TET C4 5 3.731 1.335 2.313 - 1TET C5 6 3.706 1.328 2.456 - 1TET C6 7 3.794 1.380 2.551 - 1TET C7 8 3.847 1.315 2.665 - 1TET C8 9 3.939 1.376 2.759 - 1TET C9 10 3.979 1.508 2.733 - 1TET O2 11 4.070 1.571 2.803 - 1TET C10 12 4.081 1.542 2.944 - 1TET C11 13 3.924 1.573 2.622 - 1TET C12 14 3.834 1.510 2.534 - 1TET C13 15 3.809 1.173 2.699 - 1TET C14 16 3.758 1.140 2.826 - 1TET C15 17 3.725 1.010 2.859 - 1TET C16 18 3.750 0.914 2.766 - 1TET C17 19 3.806 0.940 2.638 - 1TET C18 20 3.834 1.074 2.606 - 1TET C19 21 3.833 0.831 2.535 - 1TET N1 22 3.722 0.826 2.441 - 1TET C20 23 3.860 0.687 2.589 - 1TET C21 24 3.586 1.266 2.503 - 1TET C22 25 3.494 1.214 2.417 - 1TET H1 26 3.664 1.278 2.123 - 1TET H2 27 3.826 1.379 2.286 - 1TET H3 28 3.971 1.319 2.844 - 1TET H4 29 3.985 1.516 2.988 - 1TET H5 30 4.127 1.627 2.993 - 1TET H6 31 4.144 1.454 2.956 - 1TET H7 32 3.950 1.676 2.601 - 1TET H8 33 3.806 1.570 2.448 - 1TET H9 34 3.746 1.216 2.902 - 1TET H10 35 3.665 0.994 2.948 - 1TET H11 36 3.731 0.812 2.800 - 1TET H12 37 3.870 1.099 2.508 - 1TET H13 38 3.920 0.869 2.481 - 1TET H14 39 3.628 0.843 2.478 - 1TET H15 40 3.946 0.685 2.657 - 1TET H16 41 3.874 0.612 2.512 - 1TET H17 42 3.774 0.645 2.641 - 1TET H18 43 3.570 1.258 2.609 - 1TET H19 44 3.405 1.169 2.459 - 2TET C23 45 3.726 0.776 2.315 - 2TET O3 46 3.834 0.755 2.262 - 2TET C24 47 3.595 0.751 2.246 - 2TET C25 48 3.475 0.811 2.289 - 2TET C26 49 3.359 0.793 2.221 - 2TET C27 50 3.344 0.704 2.111 - 2TET C28 51 3.225 0.701 2.025 - 2TET C29 52 3.097 0.659 2.069 - 2TET C30 53 2.988 0.658 1.980 - 2TET C31 54 2.995 0.707 1.851 - 2TET O4 55 2.894 0.713 1.764 - 2TET C32 56 2.762 0.704 1.820 - 2TET C33 57 3.121 0.760 1.812 - 2TET C34 58 3.239 0.745 1.887 - 2TET C35 59 3.080 0.603 2.203 - 2TET C36 60 2.976 0.651 2.287 - 2TET C37 61 2.962 0.607 2.420 - 2TET C38 62 3.043 0.497 2.463 - 2TET C39 63 3.139 0.438 2.376 - 2TET C40 64 3.157 0.499 2.250 - 2TET C41 65 3.213 0.319 2.426 - 2TET N2 66 3.340 0.302 2.368 - 2TET C42 67 3.139 0.199 2.391 - 2TET C43 68 3.466 0.646 2.067 - 2TET C44 69 3.588 0.667 2.134 - 2TET H20 70 3.480 0.895 2.358 - 2TET H21 71 3.273 0.857 2.239 - 2TET H22 72 2.897 0.612 2.020 - 2TET H23 73 2.687 0.715 1.741 - 2TET H24 74 2.747 0.788 1.890 - 2TET H25 75 2.748 0.610 1.873 - 2TET H26 76 3.136 0.799 1.712 - 2TET H27 77 3.335 0.777 1.848 - 2TET H28 78 2.906 0.729 2.257 - 2TET H29 79 2.892 0.654 2.488 - 2TET H30 80 3.041 0.467 2.567 - 2TET H31 81 3.225 0.454 2.178 - 2TET H32 82 3.216 0.317 2.535 - 2TET H33 83 3.351 0.234 2.292 - 2TET H34 84 3.145 0.194 2.282 - 2TET H35 85 3.039 0.201 2.435 - 2TET H36 86 3.182 0.110 2.436 - 2TET H37 87 3.453 0.585 1.978 - 2TET H38 88 3.685 0.630 2.102 - 3TET C45 89 3.456 0.376 2.398 - 3TET O5 90 3.455 0.444 2.503 - 3TET C46 91 3.573 0.349 2.317 - 3TET C47 92 3.696 0.414 2.346 - 3TET C48 93 3.805 0.402 2.264 - 3TET C49 94 3.796 0.334 2.145 - 3TET C50 95 3.912 0.329 2.062 - 3TET C51 96 3.959 0.212 1.991 - 3TET C52 97 4.069 0.223 1.904 - 3TET C53 98 4.137 0.347 1.887 - 3TET O6 99 4.250 0.348 1.814 - 3TET C54 100 4.347 0.454 1.825 - 3TET C55 101 4.087 0.462 1.952 - 3TET C56 102 3.974 0.457 2.031 - 3TET C57 103 3.904 0.083 2.010 - 3TET C58 104 3.864 0.002 1.901 - 3TET C59 105 3.826 -0.129 1.922 - 3TET C60 106 3.822 -0.185 2.048 - 3TET C61 107 3.850 -0.103 2.158 - 3TET C62 108 3.889 0.033 2.140 - 3TET C63 109 3.847 -0.166 2.297 - 3TET N3 110 3.825 -0.067 2.401 - 3TET C64 111 3.981 -0.227 2.319 - 3TET C65 112 3.677 0.266 2.109 - 3TET C66 113 3.566 0.275 2.198 - 3TET H39 114 3.695 0.485 2.428 - 3TET H40 115 3.897 0.452 2.294 - 3TET H41 116 4.097 0.136 1.844 - 3TET H42 117 4.312 0.547 1.778 - 3TET H43 118 4.434 0.412 1.773 - 3TET H44 119 4.379 0.482 1.926 - 3TET H45 120 4.134 0.559 1.933 - 3TET H46 121 3.932 0.547 2.077 - 3TET H47 122 3.872 0.023 1.796 - 3TET H48 123 3.794 -0.187 1.835 - 3TET H49 124 3.803 -0.291 2.062 - 3TET H50 125 3.937 0.086 2.222 - 3TET H51 126 3.764 -0.238 2.306 - 3TET H52 127 3.907 -0.051 2.460 - 3TET H53 128 3.983 -0.282 2.414 - 3TET H54 129 4.062 -0.153 2.331 - 3TET H55 130 4.011 -0.303 2.247 - 3TET H56 131 3.666 0.217 2.012 - 3TET H57 132 3.477 0.223 2.162 - 4TET C67 133 3.704 -0.019 2.451 - 4TET O7 134 3.603 -0.073 2.407 - 4TET C68 135 3.702 0.092 2.548 - 4TET C69 136 3.585 0.120 2.617 - 4TET C70 137 3.574 0.215 2.717 - 4TET C71 138 3.686 0.305 2.746 - 4TET C72 139 3.669 0.409 2.847 - 4TET C73 140 3.762 0.429 2.951 - 4TET C74 141 3.731 0.534 3.043 - 4TET C75 142 3.612 0.611 3.038 - 4TET O8 143 3.577 0.712 3.123 - 4TET C76 144 3.679 0.808 3.155 - 4TET C77 145 3.522 0.582 2.931 - 4TET C78 146 3.554 0.483 2.836 - 4TET C79 147 3.873 0.335 2.977 - 4TET C80 148 4.000 0.384 3.018 - 4TET C81 149 4.110 0.302 3.041 - 4TET C82 150 4.093 0.166 3.020 - 4TET C83 151 3.971 0.101 2.981 - 4TET C84 152 3.860 0.194 2.959 - 4TET C85 153 3.960 -0.048 2.955 - 4TET N4 154 3.965 -0.058 2.808 - 4TET C86 155 3.840 -0.113 3.019 - 4TET C87 156 3.803 0.277 2.672 - 4TET C88 157 3.814 0.171 2.579 - 4TET H58 158 3.489 0.077 2.590 - 4TET H59 159 3.478 0.233 2.764 - 4TET H60 160 3.807 0.550 3.120 - 4TET H61 161 3.639 0.909 3.164 - 4TET H62 162 3.758 0.809 3.080 - 4TET H63 163 3.732 0.792 3.249 - 4TET H64 164 3.423 0.625 2.931 - 4TET H65 165 3.483 0.463 2.756 - 4TET H66 166 4.005 0.491 3.033 - 4TET H67 167 4.202 0.344 3.081 - 4TET H68 168 4.178 0.105 3.044 - 4TET H69 169 3.761 0.157 2.937 - 4TET H70 170 4.052 -0.088 3.002 - 4TET H71 171 3.883 -0.020 2.759 - 4TET H72 172 3.836 -0.215 2.980 - 4TET H73 173 3.748 -0.064 2.984 - 4TET H74 174 3.841 -0.116 3.127 - 4TET H75 175 3.890 0.342 2.679 - 4TET H76 176 3.913 0.153 2.537 - 5CAP C89 177 3.400 1.039 1.967 - 5CAP O9 178 3.473 1.131 2.056 - 5CAP H77 179 3.423 0.938 2.000 - 5CAP H78 180 3.427 1.059 1.863 - 5CAP H79 181 3.293 1.058 1.976 - 6CAP C90 182 4.417 -0.182 2.835 - 6CAP C91 183 4.306 -0.162 2.733 - 6CAP C92 184 4.298 -0.297 2.655 - 6CAP C93 185 4.358 -0.049 2.633 - 6CAP O10 186 4.190 -0.125 2.804 - 6CAP C94 187 4.079 -0.089 2.740 - 6CAP O11 188 4.065 -0.082 2.620 - 6CAP H80 189 4.509 -0.224 2.793 - 6CAP H81 190 4.378 -0.232 2.924 - 6CAP H82 191 4.444 -0.080 2.863 - 6CAP H83 192 4.233 -0.293 2.567 - 6CAP H84 193 4.264 -0.377 2.721 - 6CAP H85 194 4.397 -0.323 2.618 - 6CAP H86 195 4.280 -0.033 2.558 - 6CAP H87 196 4.388 0.040 2.691 - 6CAP H88 197 4.443 -0.083 2.573 - 4.32489 4.32489 4.32489 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 137000.0 - 197 - 1TET C1 1 3.438 1.163 2.210 - 1TET O1 2 3.316 1.178 2.233 - 1TET C2 3 3.531 1.194 2.313 - 1TET C3 4 3.665 1.226 2.281 - 1TET C4 5 3.755 1.265 2.377 - 1TET C5 6 3.716 1.273 2.508 - 1TET C6 7 3.815 1.327 2.607 - 1TET C7 8 3.865 1.254 2.715 - 1TET C8 9 3.952 1.317 2.805 - 1TET C9 10 3.993 1.447 2.788 - 1TET O2 11 4.081 1.492 2.886 - 1TET C10 12 4.134 1.618 2.869 - 1TET C11 13 3.945 1.514 2.681 - 1TET C12 14 3.855 1.456 2.595 - 1TET C13 15 3.827 1.116 2.738 - 1TET C14 16 3.759 1.082 2.856 - 1TET C15 17 3.712 0.947 2.864 - 1TET C16 18 3.743 0.850 2.769 - 1TET C17 19 3.818 0.885 2.653 - 1TET C18 20 3.861 1.021 2.635 - 1TET C19 21 3.850 0.792 2.543 - 1TET N1 22 3.732 0.769 2.458 - 1TET C20 23 3.897 0.655 2.585 - 1TET C21 24 3.586 1.230 2.543 - 1TET C22 25 3.501 1.181 2.446 - 1TET H1 26 3.696 1.218 2.178 - 1TET H2 27 3.857 1.284 2.343 - 1TET H3 28 3.992 1.259 2.888 - 1TET H4 29 4.052 1.686 2.891 - 1TET H5 30 4.161 1.640 2.765 - 1TET H6 31 4.217 1.630 2.940 - 1TET H7 32 3.978 1.616 2.667 - 1TET H8 33 3.807 1.508 2.511 - 1TET H9 34 3.743 1.156 2.933 - 1TET H10 35 3.661 0.919 2.956 - 1TET H11 36 3.722 0.747 2.795 - 1TET H12 37 3.916 1.047 2.544 - 1TET H13 38 3.928 0.843 2.486 - 1TET H14 39 3.652 0.725 2.501 - 1TET H15 40 3.985 0.670 2.648 - 1TET H16 41 3.910 0.587 2.500 - 1TET H17 42 3.824 0.620 2.658 - 1TET H18 43 3.549 1.234 2.645 - 1TET H19 44 3.407 1.140 2.481 - 2TET C23 45 3.728 0.791 2.318 - 2TET O3 46 3.828 0.812 2.254 - 2TET C24 47 3.599 0.763 2.243 - 2TET C25 48 3.476 0.816 2.290 - 2TET C26 49 3.358 0.786 2.221 - 2TET C27 50 3.358 0.715 2.106 - 2TET C28 51 3.230 0.704 2.027 - 2TET C29 52 3.104 0.663 2.084 - 2TET C30 53 2.994 0.655 1.991 - 2TET C31 54 2.995 0.708 1.859 - 2TET O4 55 2.894 0.716 1.770 - 2TET C32 56 2.768 0.671 1.813 - 2TET C33 57 3.114 0.759 1.818 - 2TET C34 58 3.231 0.749 1.892 - 2TET C35 59 3.084 0.616 2.220 - 2TET C36 60 2.970 0.654 2.294 - 2TET C37 61 2.951 0.610 2.429 - 2TET C38 62 3.038 0.515 2.475 - 2TET C39 63 3.151 0.474 2.402 - 2TET C40 64 3.172 0.527 2.275 - 2TET C41 65 3.247 0.374 2.472 - 2TET N2 66 3.363 0.353 2.386 - 2TET C42 67 3.191 0.235 2.499 - 2TET C43 68 3.479 0.667 2.054 - 2TET C44 69 3.602 0.692 2.125 - 2TET H20 70 3.471 0.866 2.387 - 2TET H21 71 3.264 0.821 2.263 - 2TET H22 72 2.901 0.613 2.030 - 2TET H23 73 2.735 0.715 1.908 - 2TET H24 74 2.769 0.563 1.827 - 2TET H25 75 2.690 0.688 1.738 - 2TET H26 76 3.112 0.800 1.717 - 2TET H27 77 3.325 0.780 1.850 - 2TET H28 78 2.887 0.710 2.252 - 2TET H29 79 2.861 0.640 2.482 - 2TET H30 80 3.019 0.479 2.576 - 2TET H31 81 3.253 0.489 2.214 - 2TET H32 82 3.287 0.415 2.565 - 2TET H33 83 3.365 0.270 2.328 - 2TET H34 84 3.145 0.187 2.414 - 2TET H35 85 3.118 0.247 2.579 - 2TET H36 86 3.275 0.177 2.541 - 2TET H37 87 3.479 0.611 1.961 - 2TET H38 88 3.694 0.651 2.084 - 3TET C45 89 3.481 0.426 2.400 - 3TET O5 90 3.493 0.511 2.483 - 3TET C46 91 3.597 0.388 2.307 - 3TET C47 92 3.725 0.434 2.344 - 3TET C48 93 3.838 0.401 2.273 - 3TET C49 94 3.828 0.328 2.151 - 3TET C50 95 3.936 0.310 2.057 - 3TET C51 96 3.972 0.189 1.988 - 3TET C52 97 4.073 0.189 1.884 - 3TET C53 98 4.142 0.304 1.848 - 3TET O6 99 4.241 0.297 1.750 - 3TET C54 100 4.299 0.419 1.704 - 3TET C55 101 4.107 0.421 1.920 - 3TET C56 102 4.003 0.424 2.012 - 3TET C57 103 3.909 0.052 2.015 - 3TET C58 104 3.854 -0.026 1.913 - 3TET C59 105 3.790 -0.147 1.941 - 3TET C60 106 3.783 -0.199 2.072 - 3TET C61 107 3.840 -0.119 2.174 - 3TET C62 108 3.901 0.002 2.141 - 3TET C63 109 3.850 -0.173 2.310 - 3TET N3 110 3.834 -0.073 2.418 - 3TET C64 111 3.992 -0.234 2.319 - 3TET C65 112 3.701 0.289 2.113 - 3TET C66 113 3.585 0.311 2.189 - 3TET H39 114 3.733 0.477 2.443 - 3TET H40 115 3.937 0.434 2.297 - 3TET H41 116 4.097 0.098 1.831 - 3TET H42 117 4.374 0.400 1.627 - 3TET H43 118 4.349 0.473 1.784 - 3TET H44 119 4.225 0.489 1.662 - 3TET H45 120 4.161 0.510 1.891 - 3TET H46 121 3.976 0.519 2.059 - 3TET H47 122 3.865 0.015 1.813 - 3TET H48 123 3.747 -0.207 1.860 - 3TET H49 124 3.742 -0.297 2.091 - 3TET H50 125 3.951 0.064 2.216 - 3TET H51 126 3.770 -0.246 2.325 - 3TET H52 127 3.912 -0.030 2.468 - 3TET H53 128 4.016 -0.260 2.422 - 3TET H54 129 4.058 -0.157 2.276 - 3TET H55 130 4.000 -0.328 2.264 - 3TET H56 131 3.681 0.246 2.015 - 3TET H57 132 3.488 0.282 2.149 - 4TET C67 133 3.713 -0.028 2.456 - 4TET O7 134 3.608 -0.083 2.420 - 4TET C68 135 3.695 0.090 2.549 - 4TET C69 136 3.578 0.106 2.619 - 4TET C70 137 3.561 0.209 2.703 - 4TET C71 138 3.661 0.303 2.727 - 4TET C72 139 3.638 0.412 2.825 - 4TET C73 140 3.731 0.437 2.928 - 4TET C74 141 3.710 0.547 3.018 - 4TET C75 142 3.598 0.625 3.009 - 4TET O8 143 3.582 0.725 3.103 - 4TET C76 144 3.454 0.785 3.130 - 4TET C77 145 3.506 0.599 2.912 - 4TET C78 146 3.528 0.494 2.819 - 4TET C79 147 3.857 0.355 2.947 - 4TET C80 148 3.981 0.414 2.976 - 4TET C81 149 4.097 0.336 2.998 - 4TET C82 150 4.097 0.198 2.978 - 4TET C83 151 3.973 0.130 2.952 - 4TET C84 152 3.857 0.214 2.936 - 4TET C85 153 3.971 -0.019 2.932 - 4TET N4 154 3.963 -0.051 2.790 - 4TET C86 155 3.851 -0.082 3.008 - 4TET C87 156 3.774 0.292 2.645 - 4TET C88 157 3.797 0.185 2.561 - 4TET H58 158 3.499 0.031 2.618 - 4TET H59 159 3.478 0.223 2.772 - 4TET H60 160 3.786 0.572 3.093 - 4TET H61 161 3.462 0.862 3.208 - 4TET H62 162 3.380 0.710 3.158 - 4TET H63 163 3.421 0.841 3.042 - 4TET H64 164 3.419 0.664 2.911 - 4TET H65 165 3.445 0.470 2.752 - 4TET H66 166 3.996 0.521 2.985 - 4TET H67 167 4.193 0.379 3.024 - 4TET H68 168 4.193 0.149 2.975 - 4TET H69 169 3.761 0.170 2.910 - 4TET H70 170 4.055 -0.061 2.988 - 4TET H71 171 3.890 -0.005 2.736 - 4TET H72 172 3.847 -0.191 3.003 - 4TET H73 173 3.763 -0.045 2.953 - 4TET H74 174 3.843 -0.053 3.112 - 4TET H75 175 3.848 0.371 2.642 - 4TET H76 176 3.885 0.183 2.498 - 5CAP C89 177 3.402 1.127 1.985 - 5CAP O9 178 3.495 1.140 2.085 - 5CAP H77 179 3.343 1.036 2.004 - 5CAP H78 180 3.458 1.108 1.894 - 5CAP H79 181 3.325 1.205 1.978 - 6CAP C90 182 4.418 -0.168 2.831 - 6CAP C91 183 4.317 -0.134 2.722 - 6CAP C92 184 4.314 -0.246 2.615 - 6CAP C93 185 4.361 -0.006 2.649 - 6CAP O10 186 4.187 -0.123 2.787 - 6CAP C94 187 4.076 -0.078 2.722 - 6CAP O11 188 4.075 -0.035 2.603 - 6CAP H80 189 4.385 -0.255 2.889 - 6CAP H81 190 4.426 -0.082 2.898 - 6CAP H82 191 4.517 -0.195 2.794 - 6CAP H83 192 4.234 -0.222 2.545 - 6CAP H84 193 4.291 -0.345 2.656 - 6CAP H85 194 4.408 -0.243 2.560 - 6CAP H86 195 4.299 0.012 2.561 - 6CAP H87 196 4.351 0.080 2.715 - 6CAP H88 197 4.463 -0.015 2.610 - 4.32461 4.32461 4.32461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 137200.0 - 197 - 1TET C1 1 4.303 1.250 2.530 - 1TET O1 2 4.369 1.194 2.616 - 1TET C2 3 4.162 1.278 2.562 - 1TET C3 4 4.090 1.360 2.475 - 1TET C4 5 3.956 1.393 2.488 - 1TET C5 6 3.893 1.343 2.606 - 1TET C6 7 3.750 1.380 2.639 - 1TET C7 8 3.645 1.290 2.681 - 1TET C8 9 3.523 1.342 2.730 - 1TET C9 10 3.501 1.481 2.735 - 1TET O2 11 3.379 1.516 2.793 - 1TET C10 12 3.362 1.655 2.819 - 1TET C11 13 3.602 1.568 2.688 - 1TET C12 14 3.724 1.523 2.636 - 1TET C13 15 3.659 1.140 2.674 - 1TET C14 16 3.628 1.063 2.787 - 1TET C15 17 3.628 0.923 2.790 - 1TET C16 18 3.667 0.858 2.672 - 1TET C17 19 3.709 0.932 2.558 - 1TET C18 20 3.702 1.074 2.558 - 1TET C19 21 3.769 0.866 2.443 - 1TET N1 22 3.661 0.808 2.363 - 1TET C20 23 3.880 0.773 2.491 - 1TET C21 24 3.963 1.256 2.691 - 1TET C22 25 4.094 1.224 2.668 - 1TET H1 26 4.122 1.399 2.379 - 1TET H2 27 3.910 1.457 2.414 - 1TET H3 28 3.450 1.269 2.762 - 1TET H4 29 3.343 1.719 2.732 - 1TET H5 30 3.444 1.694 2.879 - 1TET H6 31 3.268 1.668 2.873 - 1TET H7 32 3.593 1.675 2.707 - 1TET H8 33 3.802 1.595 2.615 - 1TET H9 34 3.601 1.124 2.872 - 1TET H10 35 3.602 0.861 2.876 - 1TET H11 36 3.678 0.750 2.672 - 1TET H12 37 3.736 1.137 2.477 - 1TET H13 38 3.820 0.942 2.383 - 1TET H14 39 3.571 0.796 2.408 - 1TET H15 40 3.844 0.680 2.534 - 1TET H16 41 3.956 0.824 2.552 - 1TET H17 42 3.931 0.746 2.399 - 1TET H18 43 3.905 1.218 2.774 - 1TET H19 44 4.139 1.149 2.732 - 2TET C23 45 3.677 0.764 2.232 - 2TET O3 46 3.789 0.763 2.183 - 2TET C24 47 3.560 0.722 2.157 - 2TET C25 48 3.429 0.749 2.191 - 2TET C26 49 3.316 0.718 2.116 - 2TET C27 50 3.334 0.646 1.995 - 2TET C28 51 3.210 0.607 1.914 - 2TET C29 52 3.095 0.548 1.976 - 2TET C30 53 2.990 0.513 1.884 - 2TET C31 54 3.000 0.531 1.739 - 2TET O4 55 2.894 0.510 1.650 - 2TET C32 56 2.798 0.413 1.681 - 2TET C33 57 3.117 0.577 1.687 - 2TET C34 58 3.222 0.617 1.776 - 2TET C35 59 3.075 0.522 2.119 - 2TET C36 60 2.964 0.572 2.189 - 2TET C37 61 2.946 0.549 2.322 - 2TET C38 62 3.041 0.469 2.385 - 2TET C39 63 3.155 0.415 2.320 - 2TET C40 64 3.172 0.443 2.186 - 2TET C41 65 3.251 0.323 2.396 - 2TET N2 66 3.380 0.316 2.330 - 2TET C42 67 3.198 0.182 2.396 - 2TET C43 68 3.466 0.607 1.955 - 2TET C44 69 3.574 0.651 2.037 - 2TET H20 70 3.417 0.801 2.285 - 2TET H21 71 3.218 0.741 2.155 - 2TET H22 72 2.903 0.473 1.933 - 2TET H23 73 2.727 0.422 1.599 - 2TET H24 74 2.741 0.436 1.772 - 2TET H25 75 2.843 0.314 1.691 - 2TET H26 76 3.127 0.596 1.580 - 2TET H27 77 3.314 0.660 1.739 - 2TET H28 78 2.892 0.636 2.139 - 2TET H29 79 2.854 0.578 2.373 - 2TET H30 80 3.030 0.457 2.492 - 2TET H31 81 3.253 0.398 2.129 - 2TET H32 82 3.256 0.351 2.502 - 2TET H33 83 3.394 0.236 2.270 - 2TET H34 84 3.216 0.139 2.298 - 2TET H35 85 3.091 0.182 2.419 - 2TET H36 86 3.240 0.115 2.471 - 2TET H37 87 3.483 0.533 1.876 - 2TET H38 88 3.674 0.618 2.009 - 3TET C45 89 3.486 0.402 2.352 - 3TET O5 90 3.470 0.484 2.440 - 3TET C46 91 3.611 0.391 2.276 - 3TET C47 92 3.724 0.463 2.320 - 3TET C48 93 3.844 0.455 2.243 - 3TET C49 94 3.859 0.376 2.131 - 3TET C50 95 3.984 0.368 2.057 - 3TET C51 96 4.038 0.250 2.002 - 3TET C52 97 4.157 0.257 1.937 - 3TET C53 98 4.221 0.380 1.904 - 3TET O6 99 4.335 0.387 1.822 - 3TET C54 100 4.350 0.503 1.738 - 3TET C55 101 4.164 0.500 1.956 - 3TET C56 102 4.046 0.495 2.035 - 3TET C57 103 3.980 0.112 2.023 - 3TET C58 104 3.959 0.037 1.906 - 3TET C59 105 3.906 -0.094 1.919 - 3TET C60 106 3.888 -0.151 2.045 - 3TET C61 107 3.898 -0.070 2.161 - 3TET C62 108 3.945 0.057 2.146 - 3TET C63 109 3.868 -0.133 2.297 - 3TET N3 110 3.828 -0.030 2.390 - 3TET C64 111 3.985 -0.211 2.349 - 3TET C65 112 3.746 0.301 2.089 - 3TET C66 113 3.619 0.309 2.158 - 3TET H39 114 3.729 0.529 2.405 - 3TET H40 115 3.929 0.515 2.273 - 3TET H41 116 4.187 0.157 1.906 - 3TET H42 117 4.255 0.534 1.692 - 3TET H43 118 4.425 0.477 1.662 - 3TET H44 119 4.377 0.590 1.797 - 3TET H45 120 4.220 0.592 1.941 - 3TET H46 121 4.010 0.589 2.073 - 3TET H47 122 3.982 0.079 1.808 - 3TET H48 123 3.901 -0.154 1.827 - 3TET H49 124 3.861 -0.256 2.056 - 3TET H50 125 3.957 0.119 2.234 - 3TET H51 126 3.781 -0.200 2.288 - 3TET H52 127 3.873 -0.038 2.481 - 3TET H53 128 4.027 -0.280 2.276 - 3TET H54 129 3.965 -0.270 2.439 - 3TET H55 130 4.061 -0.138 2.374 - 3TET H56 131 3.761 0.240 2.002 - 3TET H57 132 3.530 0.253 2.129 - 4TET C67 133 3.701 0.026 2.403 - 4TET O7 134 3.608 -0.005 2.328 - 4TET C68 135 3.681 0.132 2.509 - 4TET C69 136 3.556 0.157 2.566 - 4TET C70 137 3.537 0.253 2.665 - 4TET C71 138 3.640 0.330 2.719 - 4TET C72 139 3.610 0.433 2.825 - 4TET C73 140 3.664 0.429 2.955 - 4TET C74 141 3.635 0.530 3.049 - 4TET C75 142 3.538 0.633 3.021 - 4TET O8 143 3.516 0.725 3.120 - 4TET C76 144 3.403 0.815 3.105 - 4TET C77 145 3.479 0.638 2.890 - 4TET C78 146 3.519 0.538 2.797 - 4TET C79 147 3.759 0.316 3.003 - 4TET C80 148 3.865 0.342 3.097 - 4TET C81 149 3.952 0.240 3.141 - 4TET C82 150 3.933 0.112 3.096 - 4TET C83 151 3.834 0.073 3.001 - 4TET C84 152 3.742 0.179 2.965 - 4TET C85 153 3.823 -0.072 2.956 - 4TET N4 154 3.848 -0.074 2.810 - 4TET C86 155 3.676 -0.121 2.990 - 4TET C87 156 3.768 0.295 2.673 - 4TET C88 157 3.793 0.198 2.572 - 4TET H58 158 3.477 0.094 2.525 - 4TET H59 159 3.436 0.271 2.701 - 4TET H60 160 3.678 0.529 3.148 - 4TET H61 161 3.378 0.855 3.204 - 4TET H62 162 3.316 0.765 3.064 - 4TET H63 163 3.433 0.897 3.041 - 4TET H64 164 3.397 0.706 2.869 - 4TET H65 165 3.487 0.541 2.693 - 4TET H66 166 3.875 0.443 3.136 - 4TET H67 167 4.033 0.262 3.209 - 4TET H68 168 3.993 0.037 3.147 - 4TET H69 169 3.653 0.152 2.909 - 4TET H70 170 3.896 -0.135 3.007 - 4TET H71 171 3.773 -0.041 2.749 - 4TET H72 172 3.675 -0.143 3.097 - 4TET H73 173 3.656 -0.204 2.923 - 4TET H74 174 3.600 -0.047 2.961 - 4TET H75 175 3.853 0.344 2.718 - 4TET H76 176 3.895 0.169 2.548 - 5CAP C89 177 4.479 1.223 2.372 - 5CAP O9 178 4.358 1.287 2.409 - 5CAP H77 179 4.566 1.286 2.389 - 5CAP H78 180 4.470 1.203 2.265 - 5CAP H79 181 4.512 1.130 2.417 - 6CAP C90 182 4.286 -0.202 2.924 - 6CAP C91 183 4.213 -0.145 2.803 - 6CAP C92 184 4.242 -0.233 2.686 - 6CAP C93 185 4.273 -0.010 2.781 - 6CAP O10 186 4.072 -0.142 2.840 - 6CAP C94 187 3.976 -0.091 2.753 - 6CAP O11 188 3.991 -0.066 2.636 - 6CAP H80 189 4.393 -0.215 2.903 - 6CAP H81 190 4.243 -0.303 2.931 - 6CAP H82 191 4.276 -0.152 3.020 - 6CAP H83 192 4.345 -0.268 2.673 - 6CAP H84 193 4.217 -0.181 2.594 - 6CAP H85 194 4.176 -0.319 2.701 - 6CAP H86 195 4.380 -0.010 2.761 - 6CAP H87 196 4.222 0.033 2.694 - 6CAP H88 197 4.252 0.051 2.869 - 4.31026 4.31026 4.31026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 137600.0 - 197 - 1TET C1 1 4.232 1.268 2.532 - 1TET O1 2 4.301 1.219 2.622 - 1TET C2 3 4.085 1.272 2.555 - 1TET C3 4 3.993 1.310 2.451 - 1TET C4 5 3.856 1.332 2.476 - 1TET C5 6 3.803 1.317 2.603 - 1TET C6 7 3.656 1.336 2.620 - 1TET C7 8 3.573 1.236 2.660 - 1TET C8 9 3.431 1.260 2.672 - 1TET C9 10 3.379 1.386 2.638 - 1TET O2 11 3.246 1.417 2.644 - 1TET C10 12 3.151 1.316 2.609 - 1TET C11 13 3.468 1.484 2.603 - 1TET C12 14 3.603 1.458 2.590 - 1TET C13 15 3.620 1.101 2.701 - 1TET C14 16 3.603 1.052 2.831 - 1TET C15 17 3.658 0.928 2.867 - 1TET C16 18 3.719 0.841 2.776 - 1TET C17 19 3.726 0.889 2.641 - 1TET C18 20 3.674 1.014 2.605 - 1TET C19 21 3.796 0.810 2.534 - 1TET N1 22 3.694 0.757 2.449 - 1TET C20 23 3.896 0.706 2.578 - 1TET C21 24 3.888 1.278 2.706 - 1TET C22 25 4.027 1.261 2.686 - 1TET H1 26 4.025 1.332 2.350 - 1TET H2 27 3.798 1.362 2.389 - 1TET H3 28 3.372 1.183 2.720 - 1TET H4 29 3.072 1.363 2.549 - 1TET H5 30 3.101 1.273 2.696 - 1TET H6 31 3.202 1.246 2.545 - 1TET H7 32 3.428 1.586 2.592 - 1TET H8 33 3.668 1.536 2.553 - 1TET H9 34 3.563 1.115 2.910 - 1TET H10 35 3.649 0.887 2.967 - 1TET H11 36 3.755 0.742 2.802 - 1TET H12 37 3.695 1.046 2.504 - 1TET H13 38 3.858 0.889 2.492 - 1TET H14 39 3.608 0.722 2.490 - 1TET H15 40 3.844 0.617 2.614 - 1TET H16 41 3.956 0.733 2.666 - 1TET H17 42 3.953 0.685 2.487 - 1TET H18 43 3.851 1.257 2.805 - 1TET H19 44 4.101 1.233 2.761 - 2TET C23 45 3.710 0.742 2.310 - 2TET O3 46 3.821 0.729 2.264 - 2TET C24 47 3.591 0.718 2.221 - 2TET C25 48 3.470 0.783 2.242 - 2TET C26 49 3.367 0.768 2.152 - 2TET C27 50 3.383 0.690 2.035 - 2TET C28 51 3.270 0.670 1.938 - 2TET C29 52 3.144 0.621 1.982 - 2TET C30 53 3.040 0.606 1.888 - 2TET C31 54 3.059 0.642 1.755 - 2TET O4 55 2.955 0.635 1.671 - 2TET C32 56 2.969 0.666 1.534 - 2TET C33 57 3.182 0.694 1.713 - 2TET C34 58 3.289 0.698 1.802 - 2TET C35 59 3.118 0.582 2.125 - 2TET C36 60 3.015 0.637 2.195 - 2TET C37 61 2.990 0.615 2.331 - 2TET C38 62 3.071 0.523 2.398 - 2TET C39 63 3.180 0.460 2.330 - 2TET C40 64 3.204 0.489 2.196 - 2TET C41 65 3.261 0.350 2.400 - 2TET N2 66 3.394 0.331 2.345 - 2TET C42 67 3.189 0.221 2.387 - 2TET C43 68 3.505 0.632 2.007 - 2TET C44 69 3.608 0.648 2.102 - 2TET H20 70 3.469 0.836 2.338 - 2TET H21 71 3.272 0.818 2.168 - 2TET H22 72 2.944 0.561 1.912 - 2TET H23 73 2.875 0.657 1.480 - 2TET H24 74 3.036 0.591 1.488 - 2TET H25 75 3.013 0.765 1.518 - 2TET H26 76 3.206 0.722 1.610 - 2TET H27 77 3.390 0.726 1.774 - 2TET H28 78 2.954 0.710 2.142 - 2TET H29 79 2.911 0.662 2.388 - 2TET H30 80 3.064 0.502 2.504 - 2TET H31 81 3.296 0.457 2.148 - 2TET H32 82 3.274 0.379 2.505 - 2TET H33 83 3.407 0.252 2.281 - 2TET H34 84 3.181 0.196 2.281 - 2TET H35 85 3.085 0.236 2.419 - 2TET H36 86 3.238 0.143 2.446 - 2TET H37 87 3.527 0.564 1.925 - 2TET H38 88 3.700 0.592 2.089 - 3TET C45 89 3.510 0.399 2.378 - 3TET O5 90 3.505 0.477 2.472 - 3TET C46 91 3.632 0.369 2.296 - 3TET C47 92 3.759 0.412 2.349 - 3TET C48 93 3.869 0.406 2.265 - 3TET C49 94 3.851 0.355 2.131 - 3TET C50 95 3.970 0.343 2.048 - 3TET C51 96 4.012 0.226 1.983 - 3TET C52 97 4.118 0.229 1.892 - 3TET C53 98 4.197 0.340 1.876 - 3TET O6 99 4.312 0.331 1.795 - 3TET C54 100 4.375 0.462 1.761 - 3TET C55 101 4.148 0.455 1.932 - 3TET C56 102 4.045 0.456 2.024 - 3TET C57 103 3.949 0.092 2.003 - 3TET C58 104 3.925 0.013 1.895 - 3TET C59 105 3.874 -0.116 1.909 - 3TET C60 106 3.838 -0.163 2.038 - 3TET C61 107 3.866 -0.083 2.151 - 3TET C62 108 3.928 0.040 2.135 - 3TET C63 109 3.823 -0.141 2.289 - 3TET N3 110 3.797 -0.043 2.391 - 3TET C64 111 3.916 -0.256 2.333 - 3TET C65 112 3.730 0.311 2.086 - 3TET C66 113 3.619 0.314 2.171 - 3TET H39 114 3.762 0.445 2.452 - 3TET H40 115 3.959 0.439 2.314 - 3TET H41 116 4.157 0.140 1.843 - 3TET H42 117 4.311 0.536 1.712 - 3TET H43 118 4.463 0.446 1.699 - 3TET H44 119 4.421 0.505 1.851 - 3TET H45 120 4.196 0.552 1.926 - 3TET H46 121 4.024 0.546 2.081 - 3TET H47 122 3.937 0.044 1.792 - 3TET H48 123 3.846 -0.168 1.818 - 3TET H49 124 3.786 -0.259 2.040 - 3TET H50 125 3.956 0.109 2.215 - 3TET H51 126 3.725 -0.186 2.267 - 3TET H52 127 3.856 -0.048 2.473 - 3TET H53 128 3.930 -0.329 2.254 - 3TET H54 129 3.883 -0.303 2.426 - 3TET H55 130 4.013 -0.210 2.357 - 3TET H56 131 3.728 0.287 1.980 - 3TET H57 132 3.525 0.303 2.116 - 4TET C67 133 3.680 0.025 2.407 - 4TET O7 134 3.585 0.007 2.332 - 4TET C68 135 3.670 0.117 2.528 - 4TET C69 136 3.544 0.148 2.584 - 4TET C70 137 3.524 0.240 2.689 - 4TET C71 138 3.635 0.307 2.750 - 4TET C72 139 3.625 0.411 2.853 - 4TET C73 140 3.703 0.420 2.969 - 4TET C74 141 3.675 0.526 3.063 - 4TET C75 142 3.579 0.622 3.037 - 4TET O8 143 3.534 0.705 3.127 - 4TET C76 144 3.635 0.759 3.217 - 4TET C77 145 3.500 0.606 2.920 - 4TET C78 146 3.521 0.503 2.830 - 4TET C79 147 3.804 0.317 3.014 - 4TET C80 148 3.935 0.355 3.053 - 4TET C81 149 4.036 0.263 3.086 - 4TET C82 150 4.001 0.129 3.072 - 4TET C83 151 3.876 0.084 3.028 - 4TET C84 152 3.777 0.178 2.998 - 4TET C85 153 3.855 -0.063 2.998 - 4TET N4 154 3.834 -0.074 2.855 - 4TET C86 155 3.728 -0.124 3.057 - 4TET C87 156 3.760 0.272 2.702 - 4TET C88 157 3.778 0.180 2.595 - 4TET H58 158 3.456 0.107 2.535 - 4TET H59 159 3.426 0.263 2.729 - 4TET H60 160 3.732 0.529 3.155 - 4TET H61 161 3.725 0.796 3.168 - 4TET H62 162 3.658 0.681 3.291 - 4TET H63 163 3.585 0.842 3.267 - 4TET H64 164 3.435 0.686 2.885 - 4TET H65 165 3.465 0.501 2.736 - 4TET H66 166 3.955 0.462 3.044 - 4TET H67 167 4.136 0.305 3.097 - 4TET H68 168 4.082 0.056 3.082 - 4TET H69 169 3.677 0.159 2.961 - 4TET H70 170 3.940 -0.121 3.037 - 4TET H71 171 3.757 -0.022 2.813 - 4TET H72 172 3.637 -0.082 3.011 - 4TET H73 173 3.725 -0.110 3.166 - 4TET H74 174 3.732 -0.232 3.041 - 4TET H75 175 3.848 0.311 2.752 - 4TET H76 176 3.881 0.163 2.570 - 5CAP C89 177 4.422 1.306 2.379 - 5CAP O9 178 4.283 1.321 2.413 - 5CAP H77 179 4.441 1.397 2.323 - 5CAP H78 180 4.448 1.217 2.320 - 5CAP H79 181 4.486 1.311 2.468 - 6CAP C90 182 4.307 -0.087 2.832 - 6CAP C91 183 4.181 -0.076 2.737 - 6CAP C92 184 4.199 -0.181 2.622 - 6CAP C93 185 4.183 0.060 2.683 - 6CAP O10 186 4.066 -0.086 2.820 - 6CAP C94 187 3.937 -0.082 2.767 - 6CAP O11 188 3.912 -0.092 2.650 - 6CAP H80 189 4.315 0.001 2.898 - 6CAP H81 190 4.393 -0.089 2.764 - 6CAP H82 191 4.306 -0.173 2.899 - 6CAP H83 192 4.134 -0.155 2.539 - 6CAP H84 193 4.174 -0.281 2.660 - 6CAP H85 194 4.302 -0.181 2.584 - 6CAP H86 195 4.111 0.066 2.599 - 6CAP H87 196 4.156 0.134 2.759 - 6CAP H88 197 4.280 0.088 2.640 - 4.32087 4.32087 4.32087 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 137800.0 - 197 - 1TET C1 1 3.456 1.127 2.162 - 1TET O1 2 3.341 1.097 2.195 - 1TET C2 3 3.537 1.185 2.269 - 1TET C3 4 3.656 1.260 2.232 - 1TET C4 5 3.737 1.322 2.331 - 1TET C5 6 3.707 1.296 2.464 - 1TET C6 7 3.787 1.355 2.576 - 1TET C7 8 3.821 1.291 2.692 - 1TET C8 9 3.884 1.370 2.791 - 1TET C9 10 3.920 1.501 2.778 - 1TET O2 11 3.970 1.558 2.895 - 1TET C10 12 3.953 1.698 2.912 - 1TET C11 13 3.891 1.567 2.656 - 1TET C12 14 3.824 1.490 2.562 - 1TET C13 15 3.799 1.152 2.708 - 1TET C14 16 3.738 1.104 2.827 - 1TET C15 17 3.714 0.967 2.847 - 1TET C16 18 3.751 0.870 2.752 - 1TET C17 19 3.811 0.916 2.635 - 1TET C18 20 3.836 1.056 2.612 - 1TET C19 21 3.849 0.819 2.528 - 1TET N1 22 3.734 0.798 2.440 - 1TET C20 23 3.901 0.688 2.592 - 1TET C21 24 3.592 1.225 2.502 - 1TET C22 25 3.512 1.164 2.405 - 1TET H1 26 3.685 1.274 2.128 - 1TET H2 27 3.825 1.380 2.305 - 1TET H3 28 3.911 1.320 2.883 - 1TET H4 29 3.992 1.736 3.007 - 1TET H5 30 3.847 1.722 2.917 - 1TET H6 31 3.999 1.747 2.825 - 1TET H7 32 3.900 1.671 2.632 - 1TET H8 33 3.799 1.551 2.474 - 1TET H9 34 3.699 1.175 2.898 - 1TET H10 35 3.659 0.940 2.937 - 1TET H11 36 3.724 0.765 2.759 - 1TET H12 37 3.895 1.080 2.524 - 1TET H13 38 3.936 0.853 2.471 - 1TET H14 39 3.643 0.783 2.483 - 1TET H15 40 3.954 0.711 2.686 - 1TET H16 41 3.970 0.631 2.530 - 1TET H17 42 3.816 0.624 2.618 - 1TET H18 43 3.564 1.200 2.604 - 1TET H19 44 3.424 1.110 2.438 - 2TET C23 45 3.736 0.752 2.310 - 2TET O3 46 3.846 0.736 2.256 - 2TET C24 47 3.610 0.734 2.236 - 2TET C25 48 3.493 0.804 2.274 - 2TET C26 49 3.373 0.787 2.198 - 2TET C27 50 3.374 0.692 2.099 - 2TET C28 51 3.245 0.676 2.025 - 2TET C29 52 3.127 0.631 2.083 - 2TET C30 53 3.012 0.625 1.999 - 2TET C31 54 3.010 0.665 1.871 - 2TET O4 55 2.888 0.668 1.807 - 2TET C32 56 2.877 0.651 1.668 - 2TET C33 57 3.127 0.707 1.814 - 2TET C34 58 3.242 0.717 1.887 - 2TET C35 59 3.112 0.587 2.223 - 2TET C36 60 2.992 0.622 2.294 - 2TET C37 61 2.974 0.583 2.420 - 2TET C38 62 3.072 0.513 2.488 - 2TET C39 63 3.190 0.470 2.426 - 2TET C40 64 3.212 0.514 2.294 - 2TET C41 65 3.290 0.385 2.502 - 2TET N2 66 3.410 0.352 2.427 - 2TET C42 67 3.229 0.253 2.544 - 2TET C43 68 3.488 0.621 2.058 - 2TET C44 69 3.609 0.649 2.124 - 2TET H20 70 3.497 0.874 2.357 - 2TET H21 71 3.278 0.837 2.214 - 2TET H22 72 2.915 0.587 2.029 - 2TET H23 73 2.916 0.553 1.641 - 2TET H24 74 2.936 0.726 1.614 - 2TET H25 75 2.771 0.658 1.639 - 2TET H26 76 3.137 0.724 1.707 - 2TET H27 77 3.329 0.750 1.833 - 2TET H28 78 2.910 0.674 2.244 - 2TET H29 79 2.886 0.610 2.480 - 2TET H30 80 3.056 0.472 2.586 - 2TET H31 81 3.300 0.493 2.235 - 2TET H32 82 3.326 0.435 2.593 - 2TET H33 83 3.432 0.254 2.410 - 2TET H34 84 3.289 0.203 2.621 - 2TET H35 85 3.212 0.194 2.453 - 2TET H36 86 3.131 0.265 2.590 - 2TET H37 87 3.479 0.549 1.977 - 2TET H38 88 3.698 0.595 2.094 - 3TET C45 89 3.524 0.436 2.431 - 3TET O5 90 3.529 0.543 2.490 - 3TET C46 91 3.637 0.391 2.343 - 3TET C47 92 3.772 0.414 2.390 - 3TET C48 93 3.869 0.388 2.297 - 3TET C49 94 3.837 0.339 2.168 - 3TET C50 95 3.938 0.334 2.069 - 3TET C51 96 3.972 0.219 1.989 - 3TET C52 97 4.079 0.233 1.889 - 3TET C53 98 4.139 0.354 1.868 - 3TET O6 99 4.223 0.361 1.765 - 3TET C54 100 4.291 0.491 1.737 - 3TET C55 101 4.101 0.467 1.945 - 3TET C56 102 4.004 0.456 2.042 - 3TET C57 103 3.910 0.088 2.005 - 3TET C58 104 3.854 0.022 1.891 - 3TET C59 105 3.798 -0.101 1.901 - 3TET C60 106 3.781 -0.161 2.024 - 3TET C61 107 3.820 -0.096 2.145 - 3TET C62 108 3.876 0.036 2.133 - 3TET C63 109 3.814 -0.164 2.277 - 3TET N3 110 3.813 -0.065 2.394 - 3TET C64 111 3.941 -0.253 2.296 - 3TET C65 112 3.704 0.310 2.137 - 3TET C66 113 3.601 0.326 2.226 - 3TET H39 114 3.791 0.468 2.481 - 3TET H40 115 3.968 0.417 2.334 - 3TET H41 116 4.115 0.149 1.829 - 3TET H42 117 4.359 0.528 1.814 - 3TET H43 118 4.213 0.567 1.727 - 3TET H44 119 4.343 0.468 1.643 - 3TET H45 120 4.132 0.567 1.918 - 3TET H46 121 3.972 0.547 2.090 - 3TET H47 122 3.869 0.076 1.798 - 3TET H48 123 3.752 -0.157 1.819 - 3TET H49 124 3.727 -0.255 2.029 - 3TET H50 125 3.903 0.087 2.224 - 3TET H51 126 3.722 -0.221 2.289 - 3TET H52 127 3.903 -0.038 2.433 - 3TET H53 128 3.939 -0.302 2.393 - 3TET H54 129 4.034 -0.196 2.304 - 3TET H55 130 3.943 -0.332 2.221 - 3TET H56 131 3.672 0.277 2.039 - 3TET H57 132 3.503 0.292 2.194 - 4TET C67 133 3.696 -0.014 2.446 - 4TET O7 134 3.588 -0.050 2.403 - 4TET C68 135 3.696 0.098 2.548 - 4TET C69 136 3.570 0.121 2.614 - 4TET C70 137 3.564 0.214 2.714 - 4TET C71 138 3.671 0.300 2.752 - 4TET C72 139 3.651 0.403 2.850 - 4TET C73 140 3.739 0.438 2.959 - 4TET C74 141 3.713 0.552 3.043 - 4TET C75 142 3.592 0.625 3.035 - 4TET O8 143 3.546 0.730 3.116 - 4TET C76 144 3.645 0.768 3.208 - 4TET C77 145 3.499 0.583 2.940 - 4TET C78 146 3.529 0.476 2.852 - 4TET C79 147 3.867 0.370 2.984 - 4TET C80 148 3.979 0.437 3.010 - 4TET C81 149 4.097 0.371 3.035 - 4TET C82 150 4.103 0.228 3.025 - 4TET C83 151 3.992 0.156 2.995 - 4TET C84 152 3.871 0.228 2.975 - 4TET C85 153 4.001 0.007 2.964 - 4TET N4 154 3.973 -0.010 2.822 - 4TET C86 155 3.903 -0.072 3.045 - 4TET C87 156 3.801 0.270 2.687 - 4TET C88 157 3.811 0.169 2.588 - 4TET H58 158 3.481 0.066 2.583 - 4TET H59 159 3.469 0.228 2.765 - 4TET H60 160 3.783 0.581 3.123 - 4TET H61 161 3.671 0.683 3.271 - 4TET H62 162 3.601 0.836 3.281 - 4TET H63 163 3.733 0.809 3.155 - 4TET H64 164 3.416 0.652 2.943 - 4TET H65 165 3.452 0.457 2.778 - 4TET H66 166 3.964 0.544 2.997 - 4TET H67 167 4.195 0.416 3.047 - 4TET H68 168 4.205 0.194 3.038 - 4TET H69 169 3.779 0.178 2.946 - 4TET H70 170 4.107 -0.012 2.984 - 4TET H71 171 3.897 0.037 2.775 - 4TET H72 172 3.918 -0.180 3.037 - 4TET H73 173 3.802 -0.070 3.007 - 4TET H74 174 3.911 -0.043 3.150 - 4TET H75 175 3.885 0.331 2.719 - 4TET H76 176 3.901 0.159 2.531 - 5CAP C89 177 3.412 1.084 1.931 - 5CAP O9 178 3.508 1.114 2.037 - 5CAP H77 179 3.462 1.082 1.834 - 5CAP H78 180 3.339 1.166 1.932 - 5CAP H79 181 3.363 0.988 1.949 - 6CAP C90 182 4.370 -0.262 2.794 - 6CAP C91 183 4.242 -0.234 2.706 - 6CAP C92 184 4.179 -0.364 2.657 - 6CAP C93 185 4.289 -0.151 2.591 - 6CAP O10 186 4.148 -0.161 2.793 - 6CAP C94 187 4.048 -0.091 2.743 - 6CAP O11 188 4.007 -0.095 2.626 - 6CAP H80 189 4.447 -0.303 2.730 - 6CAP H81 190 4.357 -0.327 2.880 - 6CAP H82 191 4.406 -0.165 2.830 - 6CAP H83 192 4.096 -0.340 2.590 - 6CAP H84 193 4.137 -0.422 2.740 - 6CAP H85 194 4.253 -0.425 2.603 - 6CAP H86 195 4.215 -0.150 2.511 - 6CAP H87 196 4.313 -0.052 2.630 - 6CAP H88 197 4.385 -0.187 2.554 - 4.32409 4.32409 4.32409 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138000.0 - 197 - 1TET C1 1 3.295 1.151 2.273 - 1TET O1 2 3.210 1.079 2.327 - 1TET C2 3 3.397 1.210 2.358 - 1TET C3 4 3.476 1.311 2.304 - 1TET C4 5 3.579 1.367 2.384 - 1TET C5 6 3.606 1.333 2.521 - 1TET C6 7 3.727 1.378 2.591 - 1TET C7 8 3.812 1.299 2.676 - 1TET C8 9 3.907 1.360 2.753 - 1TET C9 10 3.941 1.496 2.740 - 1TET O2 11 4.043 1.540 2.819 - 1TET C10 12 4.114 1.658 2.775 - 1TET C11 13 3.864 1.570 2.649 - 1TET C12 14 3.762 1.512 2.575 - 1TET C13 15 3.804 1.154 2.700 - 1TET C14 16 3.775 1.109 2.834 - 1TET C15 17 3.781 0.973 2.862 - 1TET C16 18 3.809 0.879 2.759 - 1TET C17 19 3.824 0.919 2.625 - 1TET C18 20 3.826 1.060 2.600 - 1TET C19 21 3.855 0.821 2.510 - 1TET N1 22 3.737 0.779 2.441 - 1TET C20 23 3.939 0.700 2.554 - 1TET C21 24 3.525 1.234 2.570 - 1TET C22 25 3.416 1.179 2.496 - 1TET H1 26 3.474 1.343 2.200 - 1TET H2 27 3.649 1.438 2.340 - 1TET H3 28 3.971 1.303 2.819 - 1TET H4 29 4.151 1.643 2.673 - 1TET H5 30 4.197 1.678 2.842 - 1TET H6 31 4.051 1.749 2.772 - 1TET H7 32 3.886 1.674 2.625 - 1TET H8 33 3.705 1.575 2.508 - 1TET H9 34 3.757 1.188 2.906 - 1TET H10 35 3.762 0.934 2.962 - 1TET H11 36 3.809 0.773 2.781 - 1TET H12 37 3.843 1.101 2.501 - 1TET H13 38 3.921 0.875 2.441 - 1TET H14 39 3.652 0.748 2.488 - 1TET H15 40 4.035 0.736 2.594 - 1TET H16 41 3.955 0.633 2.469 - 1TET H17 42 3.896 0.638 2.631 - 1TET H18 43 3.544 1.195 2.669 - 1TET H19 44 3.360 1.105 2.551 - 2TET C23 45 3.729 0.748 2.306 - 2TET O3 46 3.830 0.758 2.235 - 2TET C24 47 3.600 0.744 2.240 - 2TET C25 48 3.482 0.807 2.288 - 2TET C26 49 3.362 0.781 2.223 - 2TET C27 50 3.347 0.690 2.114 - 2TET C28 51 3.218 0.673 2.041 - 2TET C29 52 3.098 0.639 2.111 - 2TET C30 53 2.979 0.628 2.034 - 2TET C31 54 2.970 0.665 1.901 - 2TET O4 55 2.841 0.659 1.842 - 2TET C32 56 2.823 0.685 1.707 - 2TET C33 57 3.088 0.694 1.833 - 2TET C34 58 3.213 0.695 1.905 - 2TET C35 59 3.092 0.599 2.252 - 2TET C36 60 2.990 0.660 2.339 - 2TET C37 61 2.983 0.618 2.472 - 2TET C38 62 3.067 0.518 2.521 - 2TET C39 63 3.165 0.458 2.437 - 2TET C40 64 3.175 0.496 2.301 - 2TET C41 65 3.267 0.359 2.493 - 2TET N2 66 3.389 0.362 2.417 - 2TET C42 67 3.205 0.218 2.488 - 2TET C43 68 3.460 0.619 2.077 - 2TET C44 69 3.586 0.649 2.132 - 2TET H20 70 3.482 0.876 2.371 - 2TET H21 71 3.273 0.839 2.249 - 2TET H22 72 2.888 0.586 2.077 - 2TET H23 73 2.722 0.663 1.672 - 2TET H24 74 2.887 0.616 1.651 - 2TET H25 75 2.846 0.788 1.675 - 2TET H26 76 3.086 0.727 1.730 - 2TET H27 77 3.308 0.720 1.857 - 2TET H28 78 2.944 0.751 2.300 - 2TET H29 79 2.910 0.665 2.537 - 2TET H30 80 3.055 0.479 2.622 - 2TET H31 81 3.242 0.450 2.229 - 2TET H32 82 3.283 0.386 2.598 - 2TET H33 83 3.393 0.299 2.335 - 2TET H34 84 3.271 0.138 2.522 - 2TET H35 85 3.177 0.190 2.386 - 2TET H36 86 3.120 0.232 2.556 - 2TET H37 87 3.450 0.542 2.000 - 2TET H38 88 3.673 0.592 2.101 - 3TET C45 89 3.509 0.425 2.433 - 3TET O5 90 3.511 0.521 2.507 - 3TET C46 91 3.622 0.393 2.347 - 3TET C47 92 3.746 0.433 2.383 - 3TET C48 93 3.860 0.411 2.306 - 3TET C49 94 3.851 0.347 2.182 - 3TET C50 95 3.981 0.321 2.107 - 3TET C51 96 4.008 0.197 2.047 - 3TET C52 97 4.130 0.176 1.977 - 3TET C53 98 4.222 0.280 1.967 - 3TET O6 99 4.339 0.263 1.903 - 3TET C54 100 4.386 0.372 1.821 - 3TET C55 101 4.192 0.404 2.028 - 3TET C56 102 4.076 0.424 2.096 - 3TET C57 103 3.919 0.077 2.045 - 3TET C58 104 3.876 0.020 1.922 - 3TET C59 105 3.807 -0.100 1.923 - 3TET C60 106 3.762 -0.156 2.042 - 3TET C61 107 3.792 -0.088 2.160 - 3TET C62 108 3.869 0.023 2.161 - 3TET C63 109 3.738 -0.152 2.288 - 3TET N3 110 3.738 -0.055 2.402 - 3TET C64 111 3.826 -0.271 2.328 - 3TET C65 112 3.721 0.318 2.138 - 3TET C66 113 3.610 0.339 2.218 - 3TET H39 114 3.768 0.473 2.481 - 3TET H40 115 3.959 0.435 2.342 - 3TET H41 116 4.157 0.078 1.938 - 3TET H42 117 4.304 0.430 1.777 - 3TET H43 118 4.444 0.330 1.739 - 3TET H44 119 4.461 0.430 1.877 - 3TET H45 120 4.260 0.488 2.015 - 3TET H46 121 4.061 0.522 2.139 - 3TET H47 122 3.900 0.062 1.825 - 3TET H48 123 3.780 -0.157 1.835 - 3TET H49 124 3.703 -0.248 2.043 - 3TET H50 125 3.901 0.070 2.253 - 3TET H51 126 3.633 -0.182 2.283 - 3TET H52 127 3.824 -0.057 2.456 - 3TET H53 128 3.931 -0.239 2.334 - 3TET H54 129 3.823 -0.345 2.247 - 3TET H55 130 3.788 -0.312 2.421 - 3TET H56 131 3.709 0.262 2.045 - 3TET H57 132 3.511 0.305 2.186 - 4TET C67 133 3.635 0.032 2.439 - 4TET O7 134 3.531 0.023 2.379 - 4TET C68 135 3.656 0.120 2.548 - 4TET C69 136 3.551 0.152 2.635 - 4TET C70 137 3.578 0.242 2.739 - 4TET C71 138 3.701 0.312 2.745 - 4TET C72 139 3.708 0.434 2.840 - 4TET C73 140 3.830 0.465 2.910 - 4TET C74 141 3.831 0.570 3.002 - 4TET C75 142 3.716 0.655 3.017 - 4TET O8 143 3.707 0.761 3.103 - 4TET C76 144 3.813 0.790 3.194 - 4TET C77 145 3.601 0.629 2.936 - 4TET C78 146 3.605 0.520 2.848 - 4TET C79 147 3.954 0.384 2.917 - 4TET C80 148 4.079 0.444 2.902 - 4TET C81 149 4.195 0.365 2.910 - 4TET C82 150 4.180 0.228 2.918 - 4TET C83 151 4.056 0.165 2.930 - 4TET C84 152 3.944 0.244 2.940 - 4TET C85 153 4.051 0.016 2.927 - 4TET N4 154 3.977 -0.018 2.801 - 4TET C86 155 3.970 -0.041 3.034 - 4TET C87 156 3.803 0.279 2.662 - 4TET C88 157 3.786 0.172 2.578 - 4TET H58 158 3.454 0.105 2.634 - 4TET H59 159 3.496 0.266 2.806 - 4TET H60 160 3.917 0.592 3.065 - 4TET H61 161 3.845 0.712 3.264 - 4TET H62 162 3.798 0.885 3.246 - 4TET H63 163 3.907 0.799 3.138 - 4TET H64 164 3.513 0.692 2.932 - 4TET H65 165 3.526 0.502 2.776 - 4TET H66 166 4.079 0.549 2.876 - 4TET H67 167 4.290 0.417 2.906 - 4TET H68 168 4.276 0.176 2.916 - 4TET H69 169 3.848 0.197 2.955 - 4TET H70 170 4.152 -0.026 2.925 - 4TET H71 171 3.889 0.028 2.783 - 4TET H72 172 3.863 -0.019 3.023 - 4TET H73 173 4.000 -0.008 3.134 - 4TET H74 174 3.982 -0.150 3.036 - 4TET H75 175 3.894 0.338 2.665 - 4TET H76 176 3.877 0.151 2.522 - 5CAP C89 177 3.198 1.108 2.056 - 5CAP O9 178 3.301 1.169 2.139 - 5CAP H77 179 3.228 1.112 1.952 - 5CAP H78 180 3.108 1.170 2.073 - 5CAP H79 181 3.188 1.004 2.084 - 6CAP C90 182 4.345 -0.288 2.679 - 6CAP C91 183 4.209 -0.253 2.625 - 6CAP C92 184 4.122 -0.378 2.599 - 6CAP C93 185 4.237 -0.187 2.488 - 6CAP O10 186 4.155 -0.156 2.715 - 6CAP C94 187 4.032 -0.094 2.698 - 6CAP O11 188 3.964 -0.106 2.598 - 6CAP H80 189 4.339 -0.358 2.763 - 6CAP H81 190 4.396 -0.198 2.717 - 6CAP H82 191 4.414 -0.323 2.601 - 6CAP H83 192 4.038 -0.344 2.540 - 6CAP H84 193 4.076 -0.418 2.689 - 6CAP H85 194 4.169 -0.455 2.538 - 6CAP H86 195 4.145 -0.144 2.447 - 6CAP H87 196 4.312 -0.109 2.491 - 6CAP H88 197 4.265 -0.255 2.407 - 4.32954 4.32954 4.32954 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138200.0 - 197 - 1TET C1 1 4.291 1.253 2.535 - 1TET O1 2 4.350 1.174 2.608 - 1TET C2 3 4.152 1.284 2.563 - 1TET C3 4 4.073 1.371 2.473 - 1TET C4 5 3.939 1.397 2.500 - 1TET C5 6 3.871 1.346 2.612 - 1TET C6 7 3.731 1.386 2.628 - 1TET C7 8 3.633 1.288 2.656 - 1TET C8 9 3.493 1.330 2.664 - 1TET C9 10 3.462 1.466 2.666 - 1TET O2 11 3.326 1.497 2.679 - 1TET C10 12 3.281 1.610 2.601 - 1TET C11 13 3.565 1.560 2.644 - 1TET C12 14 3.691 1.513 2.618 - 1TET C13 15 3.658 1.140 2.661 - 1TET C14 16 3.603 1.071 2.770 - 1TET C15 17 3.624 0.933 2.781 - 1TET C16 18 3.681 0.871 2.673 - 1TET C17 19 3.727 0.932 2.553 - 1TET C18 20 3.722 1.075 2.558 - 1TET C19 21 3.783 0.855 2.436 - 1TET N1 22 3.670 0.790 2.374 - 1TET C20 23 3.888 0.757 2.483 - 1TET C21 24 3.942 1.255 2.697 - 1TET C22 25 4.080 1.232 2.675 - 1TET H1 26 4.119 1.408 2.382 - 1TET H2 27 3.883 1.461 2.433 - 1TET H3 28 3.411 1.258 2.667 - 1TET H4 29 3.190 1.571 2.553 - 1TET H5 30 3.350 1.636 2.521 - 1TET H6 31 3.254 1.702 2.653 - 1TET H7 32 3.550 1.668 2.642 - 1TET H8 33 3.767 1.585 2.594 - 1TET H9 34 3.556 1.124 2.851 - 1TET H10 35 3.582 0.878 2.865 - 1TET H11 36 3.686 0.763 2.681 - 1TET H12 37 3.767 1.134 2.478 - 1TET H13 38 3.830 0.928 2.369 - 1TET H14 39 3.579 0.788 2.420 - 1TET H15 40 3.848 0.671 2.535 - 1TET H16 41 3.960 0.809 2.549 - 1TET H17 42 3.957 0.722 2.406 - 1TET H18 43 3.881 1.211 2.774 - 1TET H19 44 4.142 1.175 2.744 - 2TET C23 45 3.674 0.766 2.236 - 2TET O3 46 3.777 0.779 2.179 - 2TET C24 47 3.558 0.733 2.158 - 2TET C25 48 3.425 0.773 2.193 - 2TET C26 49 3.315 0.740 2.115 - 2TET C27 50 3.332 0.658 2.004 - 2TET C28 51 3.214 0.613 1.921 - 2TET C29 52 3.097 0.554 1.969 - 2TET C30 53 2.994 0.513 1.880 - 2TET C31 54 3.012 0.539 1.745 - 2TET O4 55 2.917 0.505 1.647 - 2TET C32 56 2.784 0.486 1.694 - 2TET C33 57 3.125 0.596 1.697 - 2TET C34 58 3.227 0.639 1.785 - 2TET C35 59 3.071 0.528 2.111 - 2TET C36 60 2.969 0.585 2.180 - 2TET C37 61 2.958 0.569 2.317 - 2TET C38 62 3.047 0.494 2.391 - 2TET C39 63 3.151 0.429 2.325 - 2TET C40 64 3.163 0.450 2.182 - 2TET C41 65 3.250 0.346 2.403 - 2TET N2 66 3.380 0.346 2.337 - 2TET C42 67 3.190 0.201 2.395 - 2TET C43 68 3.460 0.617 1.971 - 2TET C44 69 3.575 0.653 2.045 - 2TET H20 70 3.404 0.846 2.271 - 2TET H21 71 3.219 0.777 2.148 - 2TET H22 72 2.905 0.464 1.915 - 2TET H23 73 2.715 0.474 1.610 - 2TET H24 74 2.741 0.566 1.755 - 2TET H25 75 2.775 0.393 1.753 - 2TET H26 76 3.131 0.621 1.590 - 2TET H27 77 3.316 0.687 1.744 - 2TET H28 78 2.901 0.652 2.128 - 2TET H29 79 2.878 0.610 2.377 - 2TET H30 80 3.025 0.474 2.496 - 2TET H31 81 3.248 0.416 2.126 - 2TET H32 82 3.247 0.374 2.508 - 2TET H33 83 3.417 0.262 2.293 - 2TET H34 84 3.089 0.200 2.437 - 2TET H35 85 3.249 0.122 2.443 - 2TET H36 86 3.186 0.174 2.289 - 2TET H37 87 3.481 0.563 1.880 - 2TET H38 88 3.667 0.618 2.002 - 3TET C45 89 3.479 0.441 2.353 - 3TET O5 90 3.461 0.535 2.436 - 3TET C46 91 3.614 0.421 2.292 - 3TET C47 92 3.727 0.466 2.351 - 3TET C48 93 3.850 0.448 2.285 - 3TET C49 94 3.860 0.390 2.159 - 3TET C50 95 3.994 0.391 2.090 - 3TET C51 96 4.058 0.278 2.027 - 3TET C52 97 4.178 0.288 1.958 - 3TET C53 98 4.242 0.413 1.949 - 3TET O6 99 4.355 0.434 1.875 - 3TET C54 100 4.444 0.325 1.854 - 3TET C55 101 4.185 0.520 2.022 - 3TET C56 102 4.064 0.510 2.088 - 3TET C57 103 3.993 0.146 2.030 - 3TET C58 104 3.971 0.079 1.914 - 3TET C59 105 3.915 -0.051 1.913 - 3TET C60 106 3.878 -0.116 2.030 - 3TET C61 107 3.887 -0.050 2.148 - 3TET C62 108 3.948 0.079 2.149 - 3TET C63 109 3.843 -0.118 2.274 - 3TET N3 110 3.820 -0.019 2.378 - 3TET C64 111 3.933 -0.227 2.334 - 3TET C65 112 3.736 0.338 2.104 - 3TET C66 113 3.616 0.352 2.172 - 3TET H39 114 3.721 0.516 2.447 - 3TET H40 115 3.939 0.490 2.330 - 3TET H41 116 4.215 0.203 1.901 - 3TET H42 117 4.460 0.262 1.941 - 3TET H43 118 4.540 0.367 1.822 - 3TET H44 119 4.422 0.263 1.767 - 3TET H45 120 4.243 0.612 2.028 - 3TET H46 121 4.031 0.598 2.142 - 3TET H47 122 4.004 0.125 1.820 - 3TET H48 123 3.910 -0.105 1.819 - 3TET H49 124 3.828 -0.211 2.018 - 3TET H50 125 3.958 0.140 2.239 - 3TET H51 126 3.751 -0.173 2.250 - 3TET H52 127 3.881 -0.031 2.459 - 3TET H53 128 4.029 -0.186 2.363 - 3TET H54 129 3.943 -0.307 2.259 - 3TET H55 130 3.892 -0.271 2.425 - 3TET H56 131 3.737 0.301 2.001 - 3TET H57 132 3.528 0.315 2.121 - 4TET C67 133 3.704 0.054 2.388 - 4TET O7 134 3.608 0.035 2.307 - 4TET C68 135 3.689 0.147 2.503 - 4TET C69 136 3.557 0.177 2.549 - 4TET C70 137 3.532 0.263 2.651 - 4TET C71 138 3.638 0.315 2.725 - 4TET C72 139 3.615 0.400 2.841 - 4TET C73 140 3.675 0.381 2.967 - 4TET C74 141 3.638 0.470 3.071 - 4TET C75 142 3.548 0.576 3.050 - 4TET O8 143 3.498 0.653 3.148 - 4TET C76 144 3.526 0.623 3.287 - 4TET C77 145 3.499 0.591 2.923 - 4TET C78 146 3.536 0.512 2.819 - 4TET C79 147 3.769 0.268 2.994 - 4TET C80 148 3.894 0.307 3.050 - 4TET C81 149 3.993 0.211 3.084 - 4TET C82 150 3.966 0.078 3.055 - 4TET C83 151 3.848 0.040 3.003 - 4TET C84 152 3.751 0.134 2.965 - 4TET C85 153 3.828 -0.106 2.962 - 4TET N4 154 3.828 -0.114 2.816 - 4TET C86 155 3.704 -0.162 3.017 - 4TET C87 156 3.766 0.285 2.685 - 4TET C88 157 3.801 0.203 2.573 - 4TET H58 158 3.469 0.139 2.498 - 4TET H59 159 3.435 0.291 2.691 - 4TET H60 160 3.672 0.447 3.172 - 4TET H61 161 3.494 0.520 3.305 - 4TET H62 162 3.469 0.688 3.355 - 4TET H63 163 3.634 0.634 3.304 - 4TET H64 164 3.421 0.666 2.912 - 4TET H65 165 3.493 0.521 2.719 - 4TET H66 166 3.912 0.411 3.074 - 4TET H67 167 4.090 0.242 3.119 - 4TET H68 168 4.042 0.003 3.079 - 4TET H69 169 3.653 0.096 2.940 - 4TET H70 170 3.903 -0.173 3.006 - 4TET H71 171 3.745 -0.081 2.767 - 4TET H72 172 3.703 -0.272 3.020 - 4TET H73 173 3.617 -0.129 2.960 - 4TET H74 174 3.698 -0.136 3.123 - 4TET H75 175 3.854 0.312 2.742 - 4TET H76 176 3.904 0.183 2.547 - 5CAP C89 177 4.484 1.286 2.389 - 5CAP O9 178 4.349 1.312 2.422 - 5CAP H77 179 4.479 1.199 2.323 - 5CAP H78 180 4.548 1.259 2.474 - 5CAP H79 181 4.540 1.360 2.331 - 6CAP C90 182 4.278 -0.097 2.895 - 6CAP C91 183 4.182 -0.093 2.772 - 6CAP C92 184 4.248 -0.179 2.657 - 6CAP C93 185 4.169 0.052 2.723 - 6CAP O10 186 4.059 -0.149 2.816 - 6CAP C94 187 3.945 -0.117 2.749 - 6CAP O11 188 3.931 -0.097 2.627 - 6CAP H80 189 4.234 -0.068 2.991 - 6CAP H81 190 4.368 -0.039 2.873 - 6CAP H82 191 4.317 -0.198 2.912 - 6CAP H83 192 4.237 -0.123 2.563 - 6CAP H84 193 4.190 -0.272 2.657 - 6CAP H85 194 4.354 -0.199 2.676 - 6CAP H86 195 4.129 0.051 2.622 - 6CAP H87 196 4.113 0.117 2.791 - 6CAP H88 197 4.266 0.103 2.725 - 4.32692 4.32692 4.32692 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138400.0 - 197 - 1TET C1 1 4.322 0.961 2.566 - 1TET O1 2 4.345 0.893 2.664 - 1TET C2 3 4.205 1.052 2.574 - 1TET C3 4 4.194 1.157 2.480 - 1TET C4 5 4.080 1.240 2.495 - 1TET C5 6 3.980 1.225 2.590 - 1TET C6 7 3.877 1.331 2.602 - 1TET C7 8 3.738 1.301 2.627 - 1TET C8 9 3.648 1.400 2.645 - 1TET C9 10 3.686 1.535 2.634 - 1TET O2 11 3.608 1.652 2.634 - 1TET C10 12 3.471 1.646 2.592 - 1TET C11 13 3.819 1.566 2.599 - 1TET C12 14 3.918 1.464 2.588 - 1TET C13 15 3.683 1.167 2.656 - 1TET C14 16 3.598 1.147 2.765 - 1TET C15 17 3.543 1.021 2.805 - 1TET C16 18 3.574 0.914 2.724 - 1TET C17 19 3.655 0.926 2.609 - 1TET C18 20 3.714 1.056 2.582 - 1TET C19 21 3.690 0.809 2.520 - 1TET N1 22 3.583 0.788 2.424 - 1TET C20 23 3.720 0.680 2.597 - 1TET C21 24 3.997 1.127 2.680 - 1TET C22 25 4.109 1.041 2.677 - 1TET H1 26 4.256 1.167 2.392 - 1TET H2 27 4.067 1.325 2.428 - 1TET H3 28 3.543 1.378 2.660 - 1TET H4 29 3.476 1.647 2.482 - 1TET H5 30 3.413 1.733 2.624 - 1TET H6 31 3.416 1.556 2.624 - 1TET H7 32 3.850 1.670 2.601 - 1TET H8 33 4.022 1.494 2.583 - 1TET H9 34 3.582 1.233 2.829 - 1TET H10 35 3.480 1.004 2.891 - 1TET H11 36 3.535 0.816 2.749 - 1TET H12 37 3.780 1.070 2.498 - 1TET H13 38 3.779 0.833 2.459 - 1TET H14 39 3.506 0.731 2.459 - 1TET H15 40 3.625 0.628 2.615 - 1TET H16 41 3.763 0.701 2.695 - 1TET H17 42 3.785 0.618 2.534 - 1TET H18 43 3.916 1.110 2.751 - 1TET H19 44 4.112 0.957 2.746 - 2TET C23 45 3.604 0.771 2.289 - 2TET O3 46 3.712 0.802 2.239 - 2TET C24 47 3.496 0.723 2.203 - 2TET C25 48 3.361 0.749 2.221 - 2TET C26 49 3.260 0.689 2.144 - 2TET C27 50 3.296 0.610 2.034 - 2TET C28 51 3.200 0.561 1.930 - 2TET C29 52 3.083 0.484 1.961 - 2TET C30 53 3.001 0.449 1.857 - 2TET C31 54 3.030 0.477 1.722 - 2TET O4 55 2.946 0.418 1.638 - 2TET C32 56 2.943 0.470 1.508 - 2TET C33 57 3.140 0.553 1.694 - 2TET C34 58 3.228 0.593 1.795 - 2TET C35 59 3.042 0.451 2.094 - 2TET C36 60 2.922 0.501 2.147 - 2TET C37 61 2.888 0.481 2.287 - 2TET C38 62 2.981 0.408 2.362 - 2TET C39 63 3.094 0.352 2.308 - 2TET C40 64 3.128 0.373 2.173 - 2TET C41 65 3.185 0.280 2.399 - 2TET N2 66 3.318 0.274 2.346 - 2TET C42 67 3.136 0.134 2.414 - 2TET C43 68 3.433 0.601 2.008 - 2TET C44 69 3.538 0.650 2.087 - 2TET H20 70 3.333 0.810 2.307 - 2TET H21 71 3.156 0.700 2.172 - 2TET H22 72 2.919 0.386 1.889 - 2TET H23 73 2.851 0.437 1.459 - 2TET H24 74 3.028 0.438 1.447 - 2TET H25 75 2.941 0.580 1.510 - 2TET H26 76 3.164 0.571 1.589 - 2TET H27 77 3.315 0.657 1.780 - 2TET H28 78 2.858 0.562 2.085 - 2TET H29 79 2.794 0.518 2.327 - 2TET H30 80 2.944 0.373 2.458 - 2TET H31 81 3.213 0.340 2.115 - 2TET H32 82 3.193 0.329 2.497 - 2TET H33 83 3.333 0.213 2.266 - 2TET H34 84 3.033 0.131 2.452 - 2TET H35 85 3.204 0.083 2.484 - 2TET H36 86 3.132 0.089 2.316 - 2TET H37 87 3.459 0.532 1.929 - 2TET H38 88 3.642 0.630 2.066 - 3TET C45 89 3.421 0.359 2.378 - 3TET O5 90 3.403 0.442 2.469 - 3TET C46 91 3.547 0.363 2.301 - 3TET C47 92 3.659 0.429 2.350 - 3TET C48 93 3.782 0.445 2.283 - 3TET C49 94 3.793 0.397 2.160 - 3TET C50 95 3.917 0.413 2.085 - 3TET C51 96 3.995 0.317 2.013 - 3TET C52 97 4.096 0.357 1.932 - 3TET C53 98 4.131 0.491 1.920 - 3TET O6 99 4.230 0.536 1.831 - 3TET C54 100 4.229 0.482 1.699 - 3TET C55 101 4.058 0.587 1.986 - 3TET C56 102 3.956 0.550 2.068 - 3TET C57 103 3.966 0.172 2.025 - 3TET C58 104 3.967 0.083 1.920 - 3TET C59 105 3.947 -0.059 1.943 - 3TET C60 106 3.926 -0.108 2.069 - 3TET C61 107 3.923 -0.020 2.177 - 3TET C62 108 3.949 0.118 2.154 - 3TET C63 109 3.899 -0.080 2.312 - 3TET N3 110 3.846 0.016 2.404 - 3TET C64 111 4.034 -0.129 2.360 - 3TET C65 112 3.683 0.320 2.105 - 3TET C66 113 3.558 0.315 2.168 - 3TET H39 114 3.648 0.466 2.452 - 3TET H40 115 3.862 0.499 2.331 - 3TET H41 116 4.156 0.285 1.878 - 3TET H42 117 4.221 0.373 1.704 - 3TET H43 118 4.324 0.505 1.649 - 3TET H44 119 4.159 0.527 1.630 - 3TET H45 120 4.079 0.693 1.975 - 3TET H46 121 3.898 0.634 2.106 - 3TET H47 122 3.984 0.118 1.818 - 3TET H48 123 3.957 -0.123 1.855 - 3TET H49 124 3.902 -0.212 2.087 - 3TET H50 125 3.951 0.184 2.239 - 3TET H51 126 3.834 -0.167 2.299 - 3TET H52 127 3.918 0.064 2.458 - 3TET H53 128 4.115 -0.057 2.371 - 3TET H54 129 4.078 -0.211 2.302 - 3TET H55 130 4.011 -0.175 2.457 - 3TET H56 131 3.699 0.283 2.004 - 3TET H57 132 3.470 0.272 2.124 - 4TET C67 133 3.717 0.019 2.450 - 4TET O7 134 3.631 -0.035 2.387 - 4TET C68 135 3.674 0.125 2.550 - 4TET C69 136 3.547 0.124 2.615 - 4TET C70 137 3.513 0.231 2.704 - 4TET C71 138 3.603 0.333 2.739 - 4TET C72 139 3.566 0.435 2.842 - 4TET C73 140 3.642 0.465 2.958 - 4TET C74 141 3.600 0.571 3.038 - 4TET C75 142 3.487 0.654 3.014 - 4TET O8 143 3.459 0.751 3.103 - 4TET C76 144 3.322 0.787 3.116 - 4TET C77 145 3.410 0.617 2.903 - 4TET C78 146 3.456 0.514 2.815 - 4TET C79 147 3.768 0.389 2.998 - 4TET C80 148 3.879 0.447 3.069 - 4TET C81 149 3.986 0.371 3.110 - 4TET C82 150 3.986 0.232 3.095 - 4TET C83 151 3.883 0.168 3.031 - 4TET C84 152 3.777 0.249 2.986 - 4TET C85 153 3.906 0.024 2.994 - 4TET N4 154 3.916 0.010 2.850 - 4TET C86 155 3.787 -0.066 3.040 - 4TET C87 156 3.730 0.325 2.682 - 4TET C88 157 3.765 0.224 2.591 - 4TET H58 158 3.482 0.041 2.590 - 4TET H59 159 3.411 0.224 2.740 - 4TET H60 160 3.664 0.594 3.124 - 4TET H61 161 3.296 0.854 3.033 - 4TET H62 162 3.312 0.847 3.207 - 4TET H63 163 3.255 0.700 3.121 - 4TET H64 164 3.319 0.665 2.870 - 4TET H65 165 3.397 0.498 2.725 - 4TET H66 166 3.880 0.550 3.103 - 4TET H67 167 4.072 0.417 3.158 - 4TET H68 168 4.081 0.184 3.121 - 4TET H69 169 3.697 0.197 2.934 - 4TET H70 170 3.994 -0.011 3.050 - 4TET H71 171 3.843 0.049 2.790 - 4TET H72 172 3.810 -0.167 3.003 - 4TET H73 173 3.695 -0.029 2.996 - 4TET H74 174 3.775 -0.054 3.148 - 4TET H75 175 3.810 0.390 2.717 - 4TET H76 176 3.871 0.214 2.567 - 5CAP C89 177 4.512 0.877 2.454 - 5CAP O9 178 4.397 0.972 2.454 - 5CAP H77 179 4.473 0.782 2.488 - 5CAP H78 180 4.589 0.916 2.520 - 5CAP H79 181 4.545 0.867 2.350 - 6CAP C90 182 4.379 -0.046 2.887 - 6CAP C91 183 4.273 -0.006 2.784 - 6CAP C92 184 4.287 -0.102 2.665 - 6CAP C93 185 4.293 0.141 2.744 - 6CAP O10 186 4.148 -0.015 2.849 - 6CAP C94 187 4.036 0.015 2.788 - 6CAP O11 188 4.015 0.016 2.665 - 6CAP H80 189 4.364 0.014 2.977 - 6CAP H81 190 4.476 -0.034 2.840 - 6CAP H82 191 4.355 -0.150 2.912 - 6CAP H83 192 4.232 -0.069 2.577 - 6CAP H84 193 4.264 -0.205 2.695 - 6CAP H85 194 4.393 -0.106 2.635 - 6CAP H86 195 4.239 0.156 2.650 - 6CAP H87 196 4.259 0.211 2.820 - 6CAP H88 197 4.400 0.158 2.726 - 4.33636 4.33636 4.33636 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138600.0 - 197 - 1TET C1 1 4.327 1.049 2.793 - 1TET O1 2 4.332 0.968 2.886 - 1TET C2 3 4.202 1.116 2.749 - 1TET C3 4 4.191 1.180 2.624 - 1TET C4 5 4.072 1.254 2.591 - 1TET C5 6 3.959 1.247 2.668 - 1TET C6 7 3.847 1.332 2.640 - 1TET C7 8 3.713 1.283 2.637 - 1TET C8 9 3.605 1.373 2.618 - 1TET C9 10 3.622 1.510 2.584 - 1TET O2 11 3.506 1.587 2.562 - 1TET C10 12 3.528 1.713 2.492 - 1TET C11 13 3.753 1.556 2.585 - 1TET C12 14 3.866 1.470 2.606 - 1TET C13 15 3.672 1.138 2.665 - 1TET C14 16 3.582 1.118 2.770 - 1TET C15 17 3.544 0.991 2.803 - 1TET C16 18 3.577 0.884 2.717 - 1TET C17 19 3.673 0.903 2.623 - 1TET C18 20 3.717 1.036 2.596 - 1TET C19 21 3.725 0.786 2.538 - 1TET N1 22 3.614 0.747 2.440 - 1TET C20 23 3.763 0.668 2.621 - 1TET C21 24 3.969 1.177 2.788 - 1TET C22 25 4.085 1.113 2.833 - 1TET H1 26 4.275 1.180 2.556 - 1TET H2 27 4.086 1.314 2.501 - 1TET H3 28 3.504 1.333 2.617 - 1TET H4 29 3.607 1.777 2.532 - 1TET H5 30 3.440 1.778 2.498 - 1TET H6 31 3.550 1.680 2.390 - 1TET H7 32 3.784 1.659 2.578 - 1TET H8 33 3.964 1.514 2.606 - 1TET H9 34 3.530 1.200 2.817 - 1TET H10 35 3.477 0.958 2.882 - 1TET H11 36 3.545 0.780 2.723 - 1TET H12 37 3.790 1.046 2.515 - 1TET H13 38 3.817 0.819 2.489 - 1TET H14 39 3.532 0.698 2.477 - 1TET H15 40 3.688 0.588 2.628 - 1TET H16 41 3.788 0.697 2.724 - 1TET H17 42 3.849 0.617 2.576 - 1TET H18 43 3.880 1.177 2.851 - 1TET H19 44 4.093 1.077 2.935 - 2TET C23 45 3.630 0.749 2.304 - 2TET O3 46 3.733 0.793 2.257 - 2TET C24 47 3.532 0.696 2.214 - 2TET C25 48 3.394 0.715 2.244 - 2TET C26 49 3.292 0.683 2.151 - 2TET C27 50 3.326 0.618 2.024 - 2TET C28 51 3.222 0.582 1.925 - 2TET C29 52 3.099 0.521 1.961 - 2TET C30 53 3.001 0.501 1.866 - 2TET C31 54 3.015 0.541 1.735 - 2TET O4 55 2.921 0.529 1.636 - 2TET C32 56 2.871 0.395 1.617 - 2TET C33 57 3.139 0.598 1.700 - 2TET C34 58 3.243 0.619 1.794 - 2TET C35 59 3.064 0.478 2.100 - 2TET C36 60 2.938 0.507 2.154 - 2TET C37 61 2.909 0.459 2.277 - 2TET C38 62 2.997 0.387 2.353 - 2TET C39 63 3.128 0.359 2.306 - 2TET C40 64 3.161 0.399 2.178 - 2TET C41 65 3.232 0.284 2.396 - 2TET N2 66 3.364 0.280 2.337 - 2TET C42 67 3.176 0.142 2.422 - 2TET C43 68 3.467 0.610 1.993 - 2TET C44 69 3.564 0.655 2.084 - 2TET H20 70 3.372 0.768 2.335 - 2TET H21 71 3.187 0.691 2.177 - 2TET H22 72 2.902 0.468 1.898 - 2TET H23 73 2.772 0.385 1.661 - 2TET H24 74 2.945 0.324 1.657 - 2TET H25 75 2.856 0.371 1.510 - 2TET H26 76 3.171 0.617 1.597 - 2TET H27 77 3.332 0.663 1.751 - 2TET H28 78 2.877 0.576 2.097 - 2TET H29 79 2.809 0.479 2.315 - 2TET H30 80 2.975 0.350 2.452 - 2TET H31 81 3.257 0.381 2.132 - 2TET H32 82 3.246 0.334 2.493 - 2TET H33 83 3.387 0.202 2.276 - 2TET H34 84 3.173 0.088 2.328 - 2TET H35 85 3.079 0.150 2.472 - 2TET H36 86 3.245 0.086 2.486 - 2TET H37 87 3.501 0.579 1.895 - 2TET H38 88 3.665 0.644 2.047 - 3TET C45 89 3.457 0.378 2.356 - 3TET O5 90 3.439 0.474 2.427 - 3TET C46 91 3.586 0.371 2.278 - 3TET C47 92 3.704 0.436 2.321 - 3TET C48 93 3.821 0.432 2.240 - 3TET C49 94 3.822 0.358 2.114 - 3TET C50 95 3.945 0.357 2.031 - 3TET C51 96 4.010 0.240 1.982 - 3TET C52 97 4.132 0.250 1.915 - 3TET C53 98 4.194 0.372 1.889 - 3TET O6 99 4.306 0.382 1.814 - 3TET C54 100 4.319 0.295 1.697 - 3TET C55 101 4.138 0.487 1.940 - 3TET C56 102 4.011 0.480 2.008 - 3TET C57 103 3.954 0.111 2.013 - 3TET C58 104 3.927 0.032 1.901 - 3TET C59 105 3.878 -0.095 1.918 - 3TET C60 106 3.841 -0.139 2.044 - 3TET C61 107 3.855 -0.061 2.157 - 3TET C62 108 3.913 0.069 2.140 - 3TET C63 109 3.824 -0.124 2.292 - 3TET N3 110 3.784 -0.019 2.381 - 3TET C64 111 3.951 -0.184 2.356 - 3TET C65 112 3.706 0.291 2.074 - 3TET C66 113 3.590 0.297 2.152 - 3TET H39 114 3.705 0.491 2.415 - 3TET H40 115 3.908 0.488 2.275 - 3TET H41 116 4.192 0.162 1.886 - 3TET H42 117 4.357 0.197 1.726 - 3TET H43 118 4.383 0.335 1.618 - 3TET H44 119 4.223 0.270 1.651 - 3TET H45 120 4.182 0.584 1.923 - 3TET H46 121 3.960 0.569 2.042 - 3TET H47 122 3.951 0.068 1.802 - 3TET H48 123 3.869 -0.170 1.840 - 3TET H49 124 3.806 -0.242 2.058 - 3TET H50 125 3.933 0.126 2.230 - 3TET H51 126 3.745 -0.200 2.285 - 3TET H52 127 3.855 0.018 2.444 - 3TET H53 128 4.039 -0.119 2.361 - 3TET H54 129 3.991 -0.267 2.298 - 3TET H55 130 3.923 -0.220 2.455 - 3TET H56 131 3.693 0.244 1.977 - 3TET H57 132 3.498 0.260 2.107 - 4TET C67 133 3.657 0.008 2.424 - 4TET O7 134 3.567 -0.069 2.381 - 4TET C68 135 3.632 0.108 2.522 - 4TET C69 136 3.512 0.105 2.600 - 4TET C70 137 3.491 0.196 2.698 - 4TET C71 138 3.587 0.298 2.724 - 4TET C72 139 3.554 0.405 2.815 - 4TET C73 140 3.637 0.447 2.922 - 4TET C74 141 3.594 0.560 2.998 - 4TET C75 142 3.466 0.618 2.977 - 4TET O8 143 3.433 0.710 3.076 - 4TET C76 144 3.304 0.784 3.055 - 4TET C77 145 3.392 0.569 2.875 - 4TET C78 146 3.433 0.472 2.793 - 4TET C79 147 3.772 0.389 2.946 - 4TET C80 148 3.884 0.472 2.958 - 4TET C81 149 4.010 0.428 2.990 - 4TET C82 150 4.018 0.291 3.015 - 4TET C83 151 3.912 0.203 3.003 - 4TET C84 152 3.785 0.254 2.976 - 4TET C85 153 3.936 0.051 3.013 - 4TET N4 154 3.916 -0.010 2.880 - 4TET C86 155 3.828 -0.018 3.097 - 4TET C87 156 3.701 0.307 2.651 - 4TET C88 157 3.720 0.219 2.550 - 4TET H58 158 3.438 0.026 2.584 - 4TET H59 159 3.403 0.194 2.762 - 4TET H60 160 3.661 0.598 3.075 - 4TET H61 161 3.305 0.869 3.123 - 4TET H62 162 3.211 0.730 3.076 - 4TET H63 163 3.300 0.821 2.952 - 4TET H64 164 3.291 0.610 2.869 - 4TET H65 165 3.361 0.446 2.717 - 4TET H66 166 3.864 0.577 2.941 - 4TET H67 167 4.094 0.491 3.013 - 4TET H68 168 4.116 0.248 3.034 - 4TET H69 169 3.699 0.191 2.957 - 4TET H70 170 4.034 0.034 3.058 - 4TET H71 171 3.828 -0.052 2.850 - 4TET H72 172 3.838 -0.126 3.082 - 4TET H73 173 3.728 0.009 3.063 - 4TET H74 174 3.843 0.006 3.203 - 4TET H75 175 3.784 0.376 2.662 - 4TET H76 176 3.811 0.231 2.493 - 5CAP C89 177 4.562 1.017 2.751 - 5CAP O9 178 4.439 1.091 2.730 - 5CAP H77 179 4.641 1.067 2.694 - 5CAP H78 180 4.561 0.913 2.718 - 5CAP H79 181 4.589 1.022 2.856 - 6CAP C90 182 4.354 0.152 2.788 - 6CAP C91 183 4.230 0.105 2.711 - 6CAP C92 184 4.280 0.002 2.609 - 6CAP C93 185 4.172 0.219 2.630 - 6CAP O10 186 4.135 0.058 2.810 - 6CAP C94 187 4.007 0.014 2.781 - 6CAP O11 188 3.975 -0.033 2.671 - 6CAP H80 189 4.339 0.258 2.809 - 6CAP H81 190 4.449 0.136 2.735 - 6CAP H82 191 4.369 0.099 2.882 - 6CAP H83 192 4.338 -0.073 2.664 - 6CAP H84 193 4.341 0.036 2.525 - 6CAP H85 194 4.195 -0.048 2.563 - 6CAP H86 195 4.088 0.189 2.568 - 6CAP H87 196 4.142 0.303 2.694 - 6CAP H88 197 4.247 0.249 2.557 - 4.33278 4.33278 4.33278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138800.0 - 197 - 1TET C1 1 3.277 1.292 2.378 - 1TET O1 2 3.181 1.360 2.422 - 1TET C2 3 3.411 1.318 2.430 - 1TET C3 4 3.508 1.216 2.409 - 1TET C4 5 3.637 1.237 2.459 - 1TET C5 6 3.673 1.350 2.539 - 1TET C6 7 3.796 1.366 2.610 - 1TET C7 8 3.850 1.271 2.696 - 1TET C8 9 3.961 1.296 2.780 - 1TET C9 10 4.025 1.415 2.767 - 1TET O2 11 4.128 1.437 2.854 - 1TET C10 12 4.228 1.542 2.833 - 1TET C11 13 3.981 1.513 2.684 - 1TET C12 14 3.868 1.493 2.604 - 1TET C13 15 3.779 1.136 2.707 - 1TET C14 16 3.673 1.114 2.795 - 1TET C15 17 3.618 0.983 2.793 - 1TET C16 18 3.670 0.879 2.719 - 1TET C17 19 3.779 0.900 2.633 - 1TET C18 20 3.840 1.029 2.639 - 1TET C19 21 3.834 0.790 2.551 - 1TET N1 22 3.735 0.771 2.449 - 1TET C20 23 3.867 0.660 2.618 - 1TET C21 24 3.564 1.441 2.561 - 1TET C22 25 3.442 1.433 2.498 - 1TET H1 26 3.491 1.127 2.351 - 1TET H2 27 3.719 1.167 2.441 - 1TET H3 28 3.998 1.224 2.854 - 1TET H4 29 4.316 1.534 2.896 - 1TET H5 30 4.186 1.639 2.864 - 1TET H6 31 4.255 1.553 2.727 - 1TET H7 32 4.039 1.605 2.675 - 1TET H8 33 3.846 1.576 2.539 - 1TET H9 34 3.627 1.192 2.855 - 1TET H10 35 3.534 0.972 2.861 - 1TET H11 36 3.632 0.778 2.732 - 1TET H12 37 3.929 1.043 2.578 - 1TET H13 38 3.923 0.830 2.500 - 1TET H14 39 3.644 0.737 2.480 - 1TET H15 40 3.933 0.685 2.703 - 1TET H16 41 3.916 0.591 2.548 - 1TET H17 42 3.779 0.611 2.659 - 1TET H18 43 3.580 1.530 2.620 - 1TET H19 44 3.364 1.506 2.514 - 2TET C23 45 3.752 0.789 2.309 - 2TET O3 46 3.860 0.811 2.264 - 2TET C24 47 3.632 0.777 2.225 - 2TET C25 48 3.508 0.820 2.274 - 2TET C26 49 3.385 0.793 2.217 - 2TET C27 50 3.384 0.732 2.089 - 2TET C28 51 3.256 0.705 2.023 - 2TET C29 52 3.134 0.662 2.091 - 2TET C30 53 3.019 0.648 2.009 - 2TET C31 54 3.010 0.668 1.869 - 2TET O4 55 2.895 0.665 1.799 - 2TET C32 56 2.776 0.604 1.861 - 2TET C33 57 3.124 0.709 1.810 - 2TET C34 58 3.245 0.721 1.883 - 2TET C35 59 3.120 0.623 2.229 - 2TET C36 60 3.014 0.672 2.307 - 2TET C37 61 2.992 0.627 2.434 - 2TET C38 62 3.081 0.544 2.489 - 2TET C39 63 3.197 0.502 2.425 - 2TET C40 64 3.216 0.545 2.295 - 2TET C41 65 3.299 0.415 2.496 - 2TET N2 66 3.413 0.377 2.408 - 2TET C42 67 3.245 0.286 2.550 - 2TET C43 68 3.504 0.688 2.027 - 2TET C44 69 3.630 0.709 2.098 - 2TET H20 70 3.515 0.860 2.374 - 2TET H21 71 3.296 0.814 2.275 - 2TET H22 72 2.932 0.616 2.066 - 2TET H23 73 2.791 0.497 1.881 - 2TET H24 74 2.696 0.606 1.786 - 2TET H25 75 2.737 0.648 1.952 - 2TET H26 76 3.124 0.729 1.703 - 2TET H27 77 3.330 0.758 1.828 - 2TET H28 78 2.942 0.744 2.268 - 2TET H29 79 2.903 0.666 2.483 - 2TET H30 80 3.054 0.504 2.586 - 2TET H31 81 3.308 0.514 2.245 - 2TET H32 82 3.344 0.476 2.576 - 2TET H33 83 3.408 0.284 2.368 - 2TET H34 84 3.327 0.218 2.572 - 2TET H35 85 3.179 0.232 2.481 - 2TET H36 86 3.189 0.308 2.642 - 2TET H37 87 3.509 0.629 1.935 - 2TET H38 88 3.719 0.669 2.051 - 3TET C45 89 3.534 0.440 2.404 - 3TET O5 90 3.563 0.525 2.494 - 3TET C46 91 3.628 0.395 2.303 - 3TET C47 92 3.764 0.428 2.310 - 3TET C48 93 3.854 0.392 2.216 - 3TET C49 94 3.813 0.332 2.098 - 3TET C50 95 3.922 0.293 2.005 - 3TET C51 96 3.946 0.162 1.949 - 3TET C52 97 4.057 0.138 1.865 - 3TET C53 98 4.152 0.238 1.833 - 3TET O6 99 4.251 0.205 1.747 - 3TET C54 100 4.356 0.295 1.724 - 3TET C55 101 4.135 0.366 1.889 - 3TET C56 102 4.025 0.388 1.976 - 3TET C57 103 3.863 0.044 1.981 - 3TET C58 104 3.792 -0.024 1.882 - 3TET C59 105 3.693 -0.118 1.923 - 3TET C60 106 3.682 -0.163 2.058 - 3TET C61 107 3.771 -0.111 2.152 - 3TET C62 108 3.857 -0.001 2.118 - 3TET C63 109 3.778 -0.178 2.285 - 3TET N3 110 3.773 -0.086 2.398 - 3TET C64 111 3.908 -0.258 2.298 - 3TET C65 112 3.682 0.290 2.083 - 3TET C66 113 3.593 0.325 2.187 - 3TET H39 114 3.799 0.483 2.396 - 3TET H40 115 3.958 0.418 2.234 - 3TET H41 116 4.061 0.039 1.822 - 3TET H42 117 4.396 0.344 1.815 - 3TET H43 118 4.322 0.364 1.647 - 3TET H44 119 4.445 0.239 1.694 - 3TET H45 120 4.202 0.448 1.867 - 3TET H46 121 4.017 0.490 2.013 - 3TET H47 122 3.783 0.012 1.780 - 3TET H48 123 3.620 -0.152 1.850 - 3TET H49 124 3.611 -0.238 2.092 - 3TET H50 125 3.908 0.053 2.197 - 3TET H51 126 3.696 -0.250 2.299 - 3TET H52 127 3.861 -0.060 2.442 - 3TET H53 128 3.993 -0.196 2.268 - 3TET H54 129 3.920 -0.348 2.236 - 3TET H55 130 3.917 -0.287 2.403 - 3TET H56 131 3.654 0.246 1.988 - 3TET H57 132 3.491 0.290 2.180 - 4TET C67 133 3.668 -0.025 2.449 - 4TET O7 134 3.559 -0.040 2.396 - 4TET C68 135 3.681 0.071 2.560 - 4TET C69 136 3.572 0.096 2.641 - 4TET C70 137 3.576 0.192 2.738 - 4TET C71 138 3.689 0.281 2.752 - 4TET C72 139 3.670 0.395 2.850 - 4TET C73 140 3.774 0.433 2.945 - 4TET C74 141 3.761 0.553 3.025 - 4TET C75 142 3.645 0.629 3.011 - 4TET O8 143 3.613 0.737 3.089 - 4TET C76 144 3.719 0.831 3.096 - 4TET C77 145 3.550 0.585 2.928 - 4TET C78 146 3.559 0.472 2.849 - 4TET C79 147 3.902 0.362 2.944 - 4TET C80 148 4.023 0.435 2.951 - 4TET C81 149 4.146 0.375 2.967 - 4TET C82 150 4.153 0.234 2.971 - 4TET C83 151 4.040 0.157 2.951 - 4TET C84 152 3.916 0.218 2.946 - 4TET C85 153 4.054 0.005 2.926 - 4TET N4 154 3.994 -0.033 2.795 - 4TET C86 155 3.977 -0.066 3.039 - 4TET C87 156 3.801 0.253 2.675 - 4TET C88 157 3.799 0.153 2.577 - 4TET H58 158 3.483 0.034 2.635 - 4TET H59 159 3.490 0.197 2.805 - 4TET H60 160 3.843 0.572 3.094 - 4TET H61 161 3.797 0.784 3.158 - 4TET H62 162 3.675 0.917 3.147 - 4TET H63 163 3.753 0.865 2.998 - 4TET H64 164 3.465 0.652 2.931 - 4TET H65 165 3.479 0.449 2.778 - 4TET H66 166 4.021 0.543 2.965 - 4TET H67 167 4.242 0.426 2.972 - 4TET H68 168 4.253 0.191 2.977 - 4TET H69 169 3.823 0.163 2.944 - 4TET H70 170 4.159 -0.027 2.925 - 4TET H71 171 3.914 0.023 2.765 - 4TET H72 172 4.013 -0.169 3.040 - 4TET H73 173 3.869 -0.070 3.020 - 4TET H74 174 3.995 -0.006 3.129 - 4TET H75 175 3.879 0.329 2.679 - 4TET H76 176 3.881 0.143 2.506 - 5CAP C89 177 3.120 1.189 2.221 - 5CAP O9 178 3.255 1.200 2.272 - 5CAP H77 179 3.115 1.099 2.159 - 5CAP H78 180 3.081 1.280 2.174 - 5CAP H79 181 3.062 1.167 2.310 - 6CAP C90 182 4.412 -0.212 2.684 - 6CAP C91 183 4.275 -0.199 2.615 - 6CAP C92 184 4.215 -0.332 2.568 - 6CAP C93 185 4.306 -0.118 2.487 - 6CAP O10 186 4.190 -0.136 2.714 - 6CAP C94 187 4.066 -0.084 2.689 - 6CAP O11 188 4.002 -0.088 2.591 - 6CAP H80 189 4.405 -0.284 2.766 - 6CAP H81 190 4.442 -0.114 2.725 - 6CAP H82 191 4.495 -0.239 2.619 - 6CAP H83 192 4.111 -0.323 2.535 - 6CAP H84 193 4.220 -0.405 2.649 - 6CAP H85 194 4.272 -0.376 2.487 - 6CAP H86 195 4.385 -0.162 2.423 - 6CAP H87 196 4.212 -0.104 2.434 - 6CAP H88 197 4.343 -0.021 2.517 - 4.32143 4.32143 4.32143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 139000.0 - 197 - 1TET C1 1 3.729 1.033 2.000 - 1TET O1 2 3.630 0.994 1.943 - 1TET C2 3 3.718 1.110 2.121 - 1TET C3 4 3.585 1.140 2.161 - 1TET C4 5 3.564 1.210 2.283 - 1TET C5 6 3.675 1.241 2.367 - 1TET C6 7 3.655 1.300 2.495 - 1TET C7 8 3.731 1.267 2.607 - 1TET C8 9 3.716 1.334 2.727 - 1TET C9 10 3.624 1.434 2.741 - 1TET O2 11 3.623 1.494 2.863 - 1TET C10 12 3.574 1.623 2.889 - 1TET C11 13 3.546 1.466 2.631 - 1TET C12 14 3.567 1.407 2.505 - 1TET C13 15 3.826 1.156 2.620 - 1TET C14 16 3.957 1.178 2.670 - 1TET C15 17 4.044 1.072 2.682 - 1TET C16 18 4.005 0.945 2.656 - 1TET C17 19 3.875 0.914 2.613 - 1TET C18 20 3.783 1.020 2.607 - 1TET C19 21 3.839 0.772 2.574 - 1TET N1 22 3.733 0.770 2.475 - 1TET C20 23 3.800 0.695 2.703 - 1TET C21 24 3.804 1.217 2.317 - 1TET C22 25 3.825 1.149 2.198 - 1TET H1 26 3.502 1.102 2.104 - 1TET H2 27 3.464 1.223 2.322 - 1TET H3 28 3.770 1.304 2.816 - 1TET H4 29 3.583 1.651 2.994 - 1TET H5 30 3.470 1.631 2.852 - 1TET H6 31 3.629 1.700 2.836 - 1TET H7 32 3.471 1.545 2.643 - 1TET H8 33 3.501 1.441 2.426 - 1TET H9 34 4.000 1.275 2.696 - 1TET H10 35 4.145 1.090 2.719 - 1TET H11 36 4.075 0.862 2.660 - 1TET H12 37 3.676 1.002 2.592 - 1TET H13 38 3.928 0.720 2.540 - 1TET H14 39 3.640 0.743 2.506 - 1TET H15 40 3.716 0.749 2.749 - 1TET H16 41 3.885 0.704 2.771 - 1TET H17 42 3.777 0.593 2.669 - 1TET H18 43 3.891 1.249 2.375 - 1TET H19 44 3.925 1.114 2.172 - 2TET C23 45 3.744 0.776 2.340 - 2TET O3 46 3.853 0.789 2.285 - 2TET C24 47 3.620 0.776 2.264 - 2TET C25 48 3.494 0.814 2.318 - 2TET C26 49 3.371 0.794 2.251 - 2TET C27 50 3.379 0.740 2.121 - 2TET C28 51 3.258 0.732 2.037 - 2TET C29 52 3.135 0.678 2.083 - 2TET C30 53 3.021 0.687 1.992 - 2TET C31 54 3.026 0.738 1.858 - 2TET O4 55 2.913 0.739 1.776 - 2TET C32 56 2.790 0.727 1.840 - 2TET C33 57 3.154 0.778 1.811 - 2TET C34 58 3.266 0.777 1.899 - 2TET C35 59 3.107 0.613 2.213 - 2TET C36 60 2.989 0.644 2.285 - 2TET C37 61 2.959 0.573 2.401 - 2TET C38 62 3.053 0.476 2.444 - 2TET C39 63 3.172 0.448 2.380 - 2TET C40 64 3.192 0.514 2.260 - 2TET C41 65 3.257 0.328 2.422 - 2TET N2 66 3.386 0.338 2.353 - 2TET C42 67 3.193 0.195 2.385 - 2TET C43 68 3.500 0.702 2.065 - 2TET C44 69 3.616 0.720 2.136 - 2TET H20 70 3.493 0.854 2.419 - 2TET H21 71 3.282 0.819 2.308 - 2TET H22 72 2.929 0.647 2.033 - 2TET H23 73 2.709 0.745 1.767 - 2TET H24 74 2.773 0.795 1.924 - 2TET H25 75 2.777 0.627 1.880 - 2TET H26 76 3.162 0.825 1.714 - 2TET H27 77 3.356 0.826 1.863 - 2TET H28 78 2.918 0.718 2.250 - 2TET H29 79 2.866 0.596 2.450 - 2TET H30 80 3.026 0.431 2.540 - 2TET H31 81 3.283 0.489 2.204 - 2TET H32 82 3.280 0.332 2.529 - 2TET H33 83 3.399 0.281 2.269 - 2TET H34 84 3.153 0.194 2.283 - 2TET H35 85 3.104 0.179 2.448 - 2TET H36 86 3.264 0.113 2.398 - 2TET H37 87 3.514 0.654 1.967 - 2TET H38 88 3.706 0.686 2.086 - 3TET C45 89 3.495 0.414 2.388 - 3TET O5 90 3.490 0.483 2.489 - 3TET C46 91 3.615 0.410 2.305 - 3TET C47 92 3.734 0.454 2.361 - 3TET C48 93 3.848 0.458 2.278 - 3TET C49 94 3.852 0.408 2.143 - 3TET C50 95 3.976 0.417 2.063 - 3TET C51 96 4.033 0.311 1.991 - 3TET C52 97 4.152 0.330 1.917 - 3TET C53 98 4.217 0.450 1.927 - 3TET O6 99 4.338 0.476 1.863 - 3TET C54 100 4.433 0.366 1.862 - 3TET C55 101 4.162 0.556 2.000 - 3TET C56 102 4.040 0.538 2.060 - 3TET C57 103 3.976 0.174 1.999 - 3TET C58 104 3.972 0.094 1.884 - 3TET C59 105 3.925 -0.036 1.890 - 3TET C60 106 3.888 -0.085 2.018 - 3TET C61 107 3.902 -0.013 2.145 - 3TET C62 108 3.947 0.117 2.126 - 3TET C63 109 3.863 -0.078 2.278 - 3TET N3 110 3.843 0.017 2.386 - 3TET C64 111 3.966 -0.178 2.318 - 3TET C65 112 3.728 0.355 2.094 - 3TET C66 113 3.610 0.358 2.175 - 3TET H39 114 3.737 0.495 2.461 - 3TET H40 115 3.940 0.501 2.318 - 3TET H41 116 4.192 0.248 1.859 - 3TET H42 117 4.404 0.300 1.778 - 3TET H43 118 4.431 0.318 1.960 - 3TET H44 119 4.535 0.396 1.835 - 3TET H45 120 4.209 0.654 2.004 - 3TET H46 121 4.004 0.617 2.125 - 3TET H47 122 4.007 0.123 1.786 - 3TET H48 123 3.924 -0.091 1.797 - 3TET H49 124 3.855 -0.188 2.028 - 3TET H50 125 3.955 0.183 2.212 - 3TET H51 126 3.772 -0.136 2.264 - 3TET H52 127 3.896 -0.007 2.470 - 3TET H53 128 4.064 -0.128 2.313 - 3TET H54 129 3.968 -0.261 2.248 - 3TET H55 130 3.958 -0.210 2.422 - 3TET H56 131 3.719 0.316 1.993 - 3TET H57 132 3.521 0.310 2.136 - 4TET C67 133 3.721 0.075 2.415 - 4TET O7 134 3.630 0.055 2.333 - 4TET C68 135 3.704 0.144 2.546 - 4TET C69 136 3.572 0.174 2.593 - 4TET C70 137 3.555 0.258 2.711 - 4TET C71 138 3.669 0.299 2.785 - 4TET C72 139 3.655 0.386 2.904 - 4TET C73 140 3.728 0.365 3.025 - 4TET C74 141 3.706 0.451 3.133 - 4TET C75 142 3.616 0.552 3.128 - 4TET O8 143 3.597 0.623 3.247 - 4TET C76 144 3.511 0.733 3.245 - 4TET C77 145 3.554 0.585 3.002 - 4TET C78 146 3.569 0.493 2.896 - 4TET C79 147 3.823 0.252 3.053 - 4TET C80 148 3.950 0.272 3.118 - 4TET C81 149 4.039 0.166 3.136 - 4TET C82 150 4.010 0.041 3.075 - 4TET C83 151 3.887 0.014 3.016 - 4TET C84 152 3.793 0.120 3.009 - 4TET C85 153 3.861 -0.117 2.958 - 4TET N4 154 3.863 -0.107 2.815 - 4TET C86 155 3.729 -0.186 2.996 - 4TET C87 156 3.795 0.260 2.741 - 4TET C88 157 3.812 0.183 2.622 - 4TET H58 158 3.484 0.141 2.538 - 4TET H59 159 3.457 0.280 2.750 - 4TET H60 160 3.742 0.424 3.232 - 4TET H61 161 3.411 0.700 3.219 - 4TET H62 162 3.548 0.800 3.166 - 4TET H63 163 3.509 0.785 3.341 - 4TET H64 164 3.488 0.671 3.000 - 4TET H65 165 3.526 0.517 2.798 - 4TET H66 166 3.978 0.373 3.147 - 4TET H67 167 4.132 0.181 3.187 - 4TET H68 168 4.086 -0.036 3.069 - 4TET H69 169 3.697 0.097 2.963 - 4TET H70 170 3.935 -0.190 2.992 - 4TET H71 171 3.784 -0.071 2.762 - 4TET H72 172 3.644 -0.122 2.974 - 4TET H73 173 3.729 -0.198 3.106 - 4TET H74 174 3.723 -0.287 2.954 - 4TET H75 175 3.884 0.289 2.796 - 4TET H76 176 3.913 0.160 2.589 - 5CAP C89 177 3.862 0.889 1.872 - 5CAP O9 178 3.854 0.998 1.962 - 5CAP H77 179 3.816 0.913 1.776 - 5CAP H78 180 3.811 0.800 1.911 - 5CAP H79 181 3.968 0.865 1.861 - 6CAP C90 182 4.261 -0.163 2.631 - 6CAP C91 183 4.221 -0.106 2.774 - 6CAP C92 184 4.225 0.045 2.774 - 6CAP C93 185 4.318 -0.168 2.882 - 6CAP O10 186 4.094 -0.164 2.807 - 6CAP C94 187 3.979 -0.120 2.749 - 6CAP O11 188 3.970 -0.085 2.629 - 6CAP H80 189 4.271 -0.272 2.640 - 6CAP H81 190 4.356 -0.115 2.607 - 6CAP H82 191 4.195 -0.131 2.550 - 6CAP H83 192 4.199 0.081 2.874 - 6CAP H84 193 4.164 0.095 2.700 - 6CAP H85 194 4.328 0.077 2.756 - 6CAP H86 195 4.279 -0.148 2.981 - 6CAP H87 196 4.314 -0.277 2.865 - 6CAP H88 197 4.418 -0.130 2.867 - 4.33250 4.33250 4.33250 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 139200.0 - 197 - 1TET C1 1 3.411 1.513 2.725 - 1TET O1 2 3.391 1.617 2.792 - 1TET C2 3 3.546 1.463 2.710 - 1TET C3 4 3.582 1.381 2.598 - 1TET C4 5 3.717 1.334 2.580 - 1TET C5 6 3.814 1.378 2.672 - 1TET C6 7 3.958 1.345 2.650 - 1TET C7 8 4.009 1.212 2.633 - 1TET C8 9 4.147 1.194 2.604 - 1TET C9 10 4.236 1.305 2.587 - 1TET O2 11 4.362 1.294 2.540 - 1TET C10 12 4.417 1.164 2.507 - 1TET C11 13 4.180 1.432 2.601 - 1TET C12 14 4.044 1.455 2.635 - 1TET C13 15 3.926 1.087 2.657 - 1TET C14 16 3.845 1.085 2.773 - 1TET C15 17 3.780 0.967 2.800 - 1TET C16 18 3.789 0.855 2.714 - 1TET C17 19 3.866 0.857 2.600 - 1TET C18 20 3.936 0.976 2.571 - 1TET C19 21 3.883 0.731 2.515 - 1TET N1 22 3.764 0.714 2.449 - 1TET C20 23 3.915 0.613 2.607 - 1TET C21 24 3.777 1.460 2.783 - 1TET C22 25 3.645 1.500 2.797 - 1TET H1 26 3.510 1.350 2.523 - 1TET H2 27 3.747 1.273 2.496 - 1TET H3 28 4.185 1.093 2.593 - 1TET H4 29 4.445 1.102 2.592 - 1TET H5 30 4.507 1.182 2.448 - 1TET H6 31 4.352 1.105 2.442 - 1TET H7 32 4.255 1.508 2.583 - 1TET H8 33 4.008 1.557 2.649 - 1TET H9 34 3.822 1.172 2.834 - 1TET H10 35 3.726 0.963 2.895 - 1TET H11 36 3.740 0.763 2.745 - 1TET H12 37 4.001 0.989 2.486 - 1TET H13 38 3.973 0.739 2.453 - 1TET H14 39 3.689 0.667 2.498 - 1TET H15 40 3.968 0.531 2.556 - 1TET H16 41 3.824 0.570 2.652 - 1TET H17 42 3.981 0.642 2.688 - 1TET H18 43 3.856 1.504 2.843 - 1TET H19 44 3.624 1.571 2.877 - 2TET C23 45 3.751 0.741 2.311 - 2TET O3 46 3.841 0.777 2.237 - 2TET C24 47 3.615 0.747 2.261 - 2TET C25 48 3.505 0.800 2.325 - 2TET C26 49 3.380 0.788 2.264 - 2TET C27 50 3.361 0.733 2.136 - 2TET C28 51 3.227 0.720 2.072 - 2TET C29 52 3.114 0.668 2.137 - 2TET C30 53 2.996 0.669 2.062 - 2TET C31 54 2.982 0.732 1.938 - 2TET O4 55 2.866 0.720 1.865 - 2TET C32 56 2.843 0.803 1.742 - 2TET C33 57 3.096 0.795 1.886 - 2TET C34 58 3.215 0.780 1.949 - 2TET C35 59 3.117 0.609 2.273 - 2TET C36 60 3.015 0.652 2.361 - 2TET C37 61 3.014 0.609 2.497 - 2TET C38 62 3.122 0.528 2.542 - 2TET C39 63 3.224 0.486 2.457 - 2TET C40 64 3.220 0.528 2.321 - 2TET C41 65 3.339 0.397 2.514 - 2TET N2 66 3.435 0.355 2.413 - 2TET C42 67 3.291 0.279 2.594 - 2TET C43 68 3.470 0.683 2.068 - 2TET C44 69 3.593 0.691 2.132 - 2TET H20 70 3.523 0.837 2.424 - 2TET H21 71 3.289 0.823 2.313 - 2TET H22 72 2.913 0.619 2.111 - 2TET H23 73 2.745 0.778 1.700 - 2TET H24 74 2.911 0.780 1.660 - 2TET H25 75 2.852 0.909 1.767 - 2TET H26 76 3.096 0.848 1.792 - 2TET H27 77 3.299 0.832 1.904 - 2TET H28 78 2.939 0.723 2.328 - 2TET H29 79 2.942 0.642 2.572 - 2TET H30 80 3.131 0.489 2.643 - 2TET H31 81 3.301 0.490 2.259 - 2TET H32 82 3.383 0.463 2.590 - 2TET H33 83 3.401 0.288 2.344 - 2TET H34 84 3.368 0.206 2.613 - 2TET H35 85 3.208 0.227 2.544 - 2TET H36 86 3.261 0.308 2.695 - 2TET H37 87 3.462 0.643 1.968 - 2TET H38 88 3.677 0.650 2.077 - 3TET C45 89 3.562 0.406 2.396 - 3TET O5 90 3.608 0.480 2.478 - 3TET C46 91 3.639 0.368 2.267 - 3TET C47 92 3.775 0.401 2.253 - 3TET C48 93 3.846 0.358 2.140 - 3TET C49 94 3.791 0.287 2.039 - 3TET C50 95 3.867 0.245 1.920 - 3TET C51 96 3.880 0.110 1.874 - 3TET C52 97 3.970 0.083 1.771 - 3TET C53 98 4.030 0.179 1.696 - 3TET O6 99 4.132 0.164 1.597 - 3TET C54 100 4.158 0.028 1.544 - 3TET C55 101 4.001 0.309 1.729 - 3TET C56 102 3.927 0.342 1.839 - 3TET C57 103 3.826 -0.006 1.955 - 3TET C58 104 3.748 -0.105 1.890 - 3TET C59 105 3.709 -0.216 1.962 - 3TET C60 106 3.744 -0.235 2.092 - 3TET C61 107 3.822 -0.143 2.162 - 3TET C62 108 3.862 -0.030 2.091 - 3TET C63 109 3.879 -0.174 2.300 - 3TET N3 110 3.821 -0.088 2.393 - 3TET C64 111 4.033 -0.151 2.312 - 3TET C65 112 3.654 0.258 2.050 - 3TET C66 113 3.572 0.313 2.159 - 3TET H39 114 3.822 0.457 2.332 - 3TET H40 115 3.952 0.383 2.146 - 3TET H41 116 3.991 -0.022 1.752 - 3TET H42 117 4.065 -0.025 1.521 - 3TET H43 118 4.210 -0.029 1.622 - 3TET H44 119 4.224 0.029 1.456 - 3TET H45 120 4.050 0.390 1.677 - 3TET H46 121 3.901 0.445 1.861 - 3TET H47 122 3.720 -0.099 1.786 - 3TET H48 123 3.647 -0.285 1.905 - 3TET H49 124 3.702 -0.325 2.134 - 3TET H50 125 3.935 0.042 2.130 - 3TET H51 126 3.855 -0.279 2.324 - 3TET H52 127 3.873 -0.006 2.421 - 3TET H53 128 4.059 -0.045 2.305 - 3TET H54 129 4.082 -0.202 2.229 - 3TET H55 130 4.071 -0.195 2.404 - 3TET H56 131 3.602 0.213 1.965 - 3TET H57 132 3.465 0.299 2.153 - 4TET C67 133 3.726 -0.127 2.484 - 4TET O7 134 3.671 -0.237 2.471 - 4TET C68 135 3.684 -0.035 2.589 - 4TET C69 136 3.614 -0.082 2.698 - 4TET C70 137 3.560 0.006 2.790 - 4TET C71 138 3.575 0.139 2.785 - 4TET C72 139 3.515 0.223 2.889 - 4TET C73 140 3.590 0.324 2.957 - 4TET C74 141 3.529 0.403 3.055 - 4TET C75 142 3.402 0.375 3.098 - 4TET O8 143 3.348 0.447 3.209 - 4TET C76 144 3.210 0.474 3.208 - 4TET C77 145 3.331 0.268 3.040 - 4TET C78 146 3.389 0.193 2.938 - 4TET C79 147 3.744 0.335 2.941 - 4TET C80 148 3.795 0.463 2.947 - 4TET C81 149 3.929 0.485 2.917 - 4TET C82 150 4.015 0.373 2.890 - 4TET C83 151 3.971 0.238 2.899 - 4TET C84 152 3.828 0.229 2.921 - 4TET C85 153 4.055 0.119 2.850 - 4TET N4 154 4.003 0.085 2.720 - 4TET C86 155 4.026 0.003 2.941 - 4TET C87 156 3.636 0.192 2.672 - 4TET C88 157 3.698 0.107 2.576 - 4TET H58 158 3.598 -0.189 2.709 - 4TET H59 159 3.507 -0.031 2.878 - 4TET H60 160 3.583 0.488 3.097 - 4TET H61 161 3.192 0.558 3.274 - 4TET H62 162 3.155 0.387 3.245 - 4TET H63 163 3.174 0.500 3.108 - 4TET H64 164 3.237 0.246 3.088 - 4TET H65 165 3.325 0.113 2.899 - 4TET H66 166 3.734 0.551 2.955 - 4TET H67 167 3.974 0.584 2.911 - 4TET H68 168 4.121 0.391 2.880 - 4TET H69 169 3.773 0.136 2.928 - 4TET H70 170 4.162 0.145 2.856 - 4TET H71 171 3.905 0.113 2.710 - 4TET H72 172 3.924 -0.035 2.927 - 4TET H73 173 4.035 0.019 3.049 - 4TET H74 174 4.087 -0.086 2.922 - 4TET H75 175 3.643 0.299 2.656 - 4TET H76 176 3.739 0.144 2.483 - 5CAP C89 177 3.186 1.487 2.668 - 5CAP O9 178 3.316 1.442 2.658 - 5CAP H77 179 3.180 1.590 2.631 - 5CAP H78 180 3.152 1.485 2.772 - 5CAP H79 181 3.125 1.418 2.609 - 6CAP C90 182 4.441 0.133 2.564 - 6CAP C91 183 4.295 0.160 2.516 - 6CAP C92 184 4.279 0.076 2.392 - 6CAP C93 185 4.280 0.306 2.486 - 6CAP O10 186 4.219 0.106 2.620 - 6CAP C94 187 4.081 0.104 2.607 - 6CAP O11 188 4.017 0.095 2.504 - 6CAP H80 189 4.458 0.186 2.657 - 6CAP H81 190 4.512 0.171 2.489 - 6CAP H82 191 4.464 0.026 2.568 - 6CAP H83 192 4.263 -0.030 2.414 - 6CAP H84 193 4.369 0.080 2.330 - 6CAP H85 194 4.197 0.117 2.333 - 6CAP H86 195 4.365 0.345 2.429 - 6CAP H87 196 4.189 0.312 2.425 - 6CAP H88 197 4.264 0.358 2.580 - 4.32303 4.32303 4.32303 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 139400.0 - 197 - 1TET C1 1 3.461 1.502 2.630 - 1TET O1 2 3.430 1.613 2.665 - 1TET C2 3 3.604 1.471 2.594 - 1TET C3 4 3.641 1.347 2.526 - 1TET C4 5 3.775 1.327 2.482 - 1TET C5 6 3.863 1.436 2.487 - 1TET C6 7 4.001 1.427 2.424 - 1TET C7 8 4.082 1.313 2.432 - 1TET C8 9 4.207 1.313 2.365 - 1TET C9 10 4.247 1.422 2.295 - 1TET O2 11 4.366 1.416 2.225 - 1TET C10 12 4.445 1.537 2.192 - 1TET C11 13 4.167 1.537 2.295 - 1TET C12 14 4.042 1.538 2.353 - 1TET C13 15 4.050 1.195 2.516 - 1TET C14 16 4.023 1.223 2.656 - 1TET C15 17 3.972 1.125 2.739 - 1TET C16 18 3.944 0.994 2.688 - 1TET C17 19 3.976 0.967 2.555 - 1TET C18 20 4.018 1.072 2.467 - 1TET C19 21 3.962 0.827 2.500 - 1TET N1 22 3.821 0.811 2.453 - 1TET C20 23 3.998 0.715 2.602 - 1TET C21 24 3.836 1.549 2.566 - 1TET C22 25 3.704 1.575 2.608 - 1TET H1 26 3.560 1.281 2.497 - 1TET H2 27 3.802 1.241 2.423 - 1TET H3 28 4.284 1.237 2.364 - 1TET H4 29 4.382 1.618 2.153 - 1TET H5 30 4.514 1.511 2.112 - 1TET H6 31 4.504 1.575 2.275 - 1TET H7 32 4.200 1.624 2.240 - 1TET H8 33 3.978 1.625 2.352 - 1TET H9 34 4.058 1.317 2.697 - 1TET H10 35 3.945 1.131 2.844 - 1TET H11 36 3.900 0.913 2.746 - 1TET H12 37 4.038 1.045 2.364 - 1TET H13 38 4.029 0.820 2.415 - 1TET H14 39 3.744 0.862 2.494 - 1TET H15 40 4.013 0.622 2.547 - 1TET H16 41 3.924 0.694 2.679 - 1TET H17 42 4.094 0.740 2.649 - 1TET H18 43 3.915 1.621 2.586 - 1TET H19 44 3.684 1.667 2.662 - 2TET C23 45 3.781 0.719 2.354 - 2TET O3 46 3.870 0.652 2.299 - 2TET C24 47 3.631 0.710 2.317 - 2TET C25 48 3.531 0.750 2.402 - 2TET C26 49 3.401 0.754 2.360 - 2TET C27 50 3.366 0.707 2.231 - 2TET C28 51 3.226 0.709 2.185 - 2TET C29 52 3.117 0.655 2.261 - 2TET C30 53 2.983 0.660 2.214 - 2TET C31 54 2.952 0.725 2.095 - 2TET O4 55 2.830 0.738 2.029 - 2TET C32 56 2.714 0.670 2.077 - 2TET C33 57 3.059 0.773 2.024 - 2TET C34 58 3.191 0.765 2.060 - 2TET C35 59 3.131 0.578 2.389 - 2TET C36 60 3.060 0.611 2.506 - 2TET C37 61 3.068 0.531 2.621 - 2TET C38 62 3.163 0.425 2.629 - 2TET C39 63 3.234 0.392 2.514 - 2TET C40 64 3.223 0.470 2.398 - 2TET C41 65 3.329 0.274 2.515 - 2TET N2 66 3.426 0.275 2.403 - 2TET C42 67 3.247 0.143 2.511 - 2TET C43 68 3.466 0.657 2.145 - 2TET C44 69 3.592 0.658 2.190 - 2TET H20 70 3.553 0.791 2.500 - 2TET H21 71 3.326 0.801 2.423 - 2TET H22 72 2.899 0.615 2.268 - 2TET H23 73 2.697 0.680 2.184 - 2TET H24 74 2.727 0.562 2.059 - 2TET H25 75 2.625 0.700 2.022 - 2TET H26 76 3.039 0.820 1.929 - 2TET H27 77 3.271 0.798 1.995 - 2TET H28 78 2.994 0.698 2.498 - 2TET H29 79 3.016 0.558 2.712 - 2TET H30 80 3.179 0.367 2.718 - 2TET H31 81 3.281 0.441 2.311 - 2TET H32 82 3.384 0.276 2.610 - 2TET H33 83 3.412 0.204 2.332 - 2TET H34 84 3.314 0.057 2.528 - 2TET H35 85 3.204 0.142 2.411 - 2TET H36 86 3.164 0.144 2.583 - 2TET H37 87 3.434 0.623 2.048 - 2TET H38 88 3.672 0.617 2.128 - 3TET C45 89 3.551 0.333 2.406 - 3TET O5 90 3.579 0.396 2.507 - 3TET C46 91 3.646 0.320 2.296 - 3TET C47 92 3.777 0.362 2.305 - 3TET C48 93 3.867 0.351 2.201 - 3TET C49 94 3.832 0.314 2.070 - 3TET C50 95 3.929 0.315 1.963 - 3TET C51 96 3.958 0.204 1.884 - 3TET C52 97 4.053 0.220 1.780 - 3TET C53 98 4.118 0.337 1.754 - 3TET O6 99 4.205 0.346 1.648 - 3TET C54 100 4.303 0.453 1.654 - 3TET C55 101 4.090 0.441 1.841 - 3TET C56 102 3.999 0.435 1.944 - 3TET C57 103 3.898 0.066 1.923 - 3TET C58 104 3.822 -0.007 1.828 - 3TET C59 105 3.764 -0.131 1.869 - 3TET C60 106 3.778 -0.176 1.999 - 3TET C61 107 3.854 -0.107 2.093 - 3TET C62 108 3.913 0.018 2.049 - 3TET C63 109 3.892 -0.175 2.222 - 3TET N3 110 3.824 -0.115 2.339 - 3TET C64 111 4.037 -0.162 2.258 - 3TET C65 112 3.698 0.269 2.053 - 3TET C66 113 3.603 0.278 2.166 - 3TET H39 114 3.806 0.398 2.404 - 3TET H40 115 3.968 0.385 2.222 - 3TET H41 116 4.074 0.141 1.709 - 3TET H42 117 4.348 0.453 1.753 - 3TET H43 118 4.259 0.549 1.630 - 3TET H44 119 4.379 0.437 1.577 - 3TET H45 120 4.140 0.536 1.824 - 3TET H46 121 3.971 0.521 2.003 - 3TET H47 122 3.805 0.032 1.729 - 3TET H48 123 3.703 -0.186 1.797 - 3TET H49 124 3.722 -0.267 2.016 - 3TET H50 125 3.964 0.080 2.122 - 3TET H51 126 3.867 -0.281 2.213 - 3TET H52 127 3.871 -0.037 2.386 - 3TET H53 128 4.068 -0.057 2.263 - 3TET H54 129 4.102 -0.209 2.184 - 3TET H55 130 4.056 -0.210 2.355 - 3TET H56 131 3.662 0.240 1.955 - 3TET H57 132 3.500 0.246 2.150 - 4TET C67 133 3.702 -0.153 2.389 - 4TET O7 134 3.648 -0.249 2.328 - 4TET C68 135 3.639 -0.092 2.507 - 4TET C69 136 3.545 -0.170 2.580 - 4TET C70 137 3.483 -0.119 2.691 - 4TET C71 138 3.526 0.014 2.738 - 4TET C72 139 3.460 0.072 2.858 - 4TET C73 140 3.525 0.135 2.972 - 4TET C74 141 3.444 0.173 3.083 - 4TET C75 142 3.311 0.145 3.091 - 4TET O8 143 3.233 0.164 3.197 - 4TET C76 144 3.287 0.218 3.316 - 4TET C77 145 3.254 0.084 2.978 - 4TET C78 146 3.319 0.061 2.858 - 4TET C79 147 3.672 0.157 2.978 - 4TET C80 148 3.724 0.273 3.041 - 4TET C81 149 3.858 0.298 3.043 - 4TET C82 150 3.948 0.204 2.993 - 4TET C83 151 3.907 0.084 2.946 - 4TET C84 152 3.770 0.063 2.932 - 4TET C85 153 4.004 -0.020 2.902 - 4TET N4 154 3.982 -0.053 2.759 - 4TET C86 155 4.001 -0.147 2.981 - 4TET C87 156 3.615 0.092 2.663 - 4TET C88 157 3.669 0.037 2.547 - 4TET H58 158 3.516 -0.272 2.556 - 4TET H59 159 3.404 -0.175 2.739 - 4TET H60 160 3.498 0.216 3.166 - 4TET H61 161 3.208 0.220 3.392 - 4TET H62 162 3.317 0.318 3.285 - 4TET H63 163 3.373 0.161 3.351 - 4TET H64 164 3.147 0.065 2.975 - 4TET H65 165 3.263 0.022 2.774 - 4TET H66 166 3.653 0.346 3.079 - 4TET H67 167 3.900 0.384 3.096 - 4TET H68 168 4.055 0.225 2.999 - 4TET H69 169 3.744 -0.037 2.900 - 4TET H70 170 4.106 0.017 2.911 - 4TET H71 171 3.923 -0.134 2.734 - 4TET H72 172 3.904 -0.197 2.968 - 4TET H73 173 4.019 -0.126 3.086 - 4TET H74 174 4.087 -0.207 2.946 - 4TET H75 175 3.654 0.188 2.694 - 4TET H76 176 3.745 0.091 2.492 - 5CAP C89 177 3.240 1.435 2.654 - 5CAP O9 178 3.377 1.396 2.621 - 5CAP H77 179 3.202 1.498 2.572 - 5CAP H78 180 3.239 1.494 2.747 - 5CAP H79 181 3.189 1.340 2.665 - 6CAP C90 182 4.201 0.341 2.679 - 6CAP C91 183 4.101 0.252 2.607 - 6CAP C92 184 4.129 0.242 2.457 - 6CAP C93 185 3.960 0.314 2.620 - 6CAP O10 186 4.115 0.126 2.682 - 6CAP C94 187 4.023 0.027 2.656 - 6CAP O11 188 3.976 -0.011 2.550 - 6CAP H80 189 4.188 0.341 2.787 - 6CAP H81 190 4.209 0.441 2.633 - 6CAP H82 191 4.298 0.298 2.653 - 6CAP H83 192 4.140 0.339 2.406 - 6CAP H84 193 4.050 0.191 2.402 - 6CAP H85 194 4.226 0.195 2.439 - 6CAP H86 195 3.883 0.254 2.570 - 6CAP H87 196 3.938 0.328 2.726 - 6CAP H88 197 3.969 0.415 2.578 - 4.30936 4.30936 4.30936 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 139600.0 - 197 - 1TET C1 1 3.800 0.987 2.040 - 1TET O1 2 3.727 0.967 1.944 - 1TET C2 3 3.761 1.083 2.150 - 1TET C3 4 3.629 1.119 2.164 - 1TET C4 5 3.594 1.213 2.269 - 1TET C5 6 3.688 1.260 2.362 - 1TET C6 7 3.651 1.347 2.483 - 1TET C7 8 3.701 1.323 2.614 - 1TET C8 9 3.668 1.412 2.716 - 1TET C9 10 3.591 1.522 2.690 - 1TET O2 11 3.555 1.615 2.788 - 1TET C10 12 3.567 1.582 2.926 - 1TET C11 13 3.555 1.552 2.555 - 1TET C12 14 3.583 1.462 2.452 - 1TET C13 15 3.775 1.198 2.647 - 1TET C14 16 3.893 1.207 2.730 - 1TET C15 17 3.963 1.088 2.769 - 1TET C16 18 3.906 0.969 2.731 - 1TET C17 19 3.790 0.957 2.650 - 1TET C18 20 3.724 1.074 2.614 - 1TET C19 21 3.740 0.816 2.616 - 1TET N1 22 3.644 0.832 2.510 - 1TET C20 23 3.674 0.753 2.737 - 1TET C21 24 3.817 1.211 2.354 - 1TET C22 25 3.860 1.126 2.249 - 1TET H1 26 3.560 1.075 2.093 - 1TET H2 27 3.486 1.217 2.279 - 1TET H3 28 3.710 1.392 2.814 - 1TET H4 29 3.532 1.483 2.956 - 1TET H5 30 3.510 1.649 2.991 - 1TET H6 31 3.671 1.577 2.962 - 1TET H7 32 3.496 1.640 2.532 - 1TET H8 33 3.556 1.483 2.350 - 1TET H9 34 3.926 1.300 2.773 - 1TET H10 35 4.056 1.093 2.826 - 1TET H11 36 3.963 0.883 2.762 - 1TET H12 37 3.637 1.067 2.550 - 1TET H13 38 3.822 0.748 2.589 - 1TET H14 39 3.548 0.850 2.536 - 1TET H15 40 3.753 0.727 2.808 - 1TET H16 41 3.613 0.668 2.702 - 1TET H17 42 3.603 0.820 2.786 - 1TET H18 43 3.893 1.232 2.429 - 1TET H19 44 3.961 1.088 2.239 - 2TET C23 45 3.671 0.803 2.377 - 2TET O3 46 3.784 0.755 2.350 - 2TET C24 47 3.557 0.789 2.288 - 2TET C25 48 3.422 0.817 2.325 - 2TET C26 49 3.319 0.788 2.236 - 2TET C27 50 3.334 0.735 2.110 - 2TET C28 51 3.219 0.718 2.019 - 2TET C29 52 3.090 0.665 2.059 - 2TET C30 53 2.991 0.657 1.967 - 2TET C31 54 3.009 0.693 1.834 - 2TET O4 55 2.901 0.677 1.753 - 2TET C32 56 2.917 0.688 1.615 - 2TET C33 57 3.130 0.749 1.790 - 2TET C34 58 3.230 0.769 1.886 - 2TET C35 59 3.067 0.590 2.182 - 2TET C36 60 2.958 0.621 2.265 - 2TET C37 61 2.935 0.545 2.378 - 2TET C38 62 3.027 0.453 2.423 - 2TET C39 63 3.147 0.427 2.356 - 2TET C40 64 3.162 0.495 2.231 - 2TET C41 65 3.254 0.336 2.402 - 2TET N2 66 3.388 0.360 2.349 - 2TET C42 67 3.219 0.191 2.367 - 2TET C43 68 3.463 0.708 2.070 - 2TET C44 69 3.572 0.727 2.162 - 2TET H20 70 3.399 0.848 2.426 - 2TET H21 71 3.221 0.807 2.278 - 2TET H22 72 2.894 0.616 1.993 - 2TET H23 73 2.821 0.660 1.571 - 2TET H24 74 2.988 0.613 1.576 - 2TET H25 75 2.940 0.787 1.575 - 2TET H26 76 3.152 0.773 1.686 - 2TET H27 77 3.323 0.809 1.849 - 2TET H28 78 2.884 0.693 2.228 - 2TET H29 79 2.845 0.565 2.435 - 2TET H30 80 3.016 0.395 2.513 - 2TET H31 81 3.248 0.472 2.169 - 2TET H32 82 3.263 0.343 2.512 - 2TET H33 83 3.420 0.299 2.275 - 2TET H34 84 3.174 0.187 2.268 - 2TET H35 85 3.142 0.158 2.436 - 2TET H36 86 3.312 0.134 2.375 - 2TET H37 87 3.486 0.670 1.970 - 2TET H38 88 3.668 0.696 2.120 - 3TET C45 89 3.491 0.437 2.398 - 3TET O5 90 3.469 0.506 2.503 - 3TET C46 91 3.622 0.424 2.327 - 3TET C47 92 3.737 0.449 2.398 - 3TET C48 93 3.861 0.434 2.330 - 3TET C49 94 3.868 0.403 2.191 - 3TET C50 95 3.993 0.407 2.122 - 3TET C51 96 4.057 0.295 2.054 - 3TET C52 97 4.188 0.312 2.000 - 3TET C53 98 4.252 0.440 1.999 - 3TET O6 99 4.384 0.461 1.954 - 3TET C54 100 4.453 0.366 1.870 - 3TET C55 101 4.182 0.546 2.045 - 3TET C56 102 4.061 0.531 2.116 - 3TET C57 103 3.988 0.169 2.047 - 3TET C58 104 3.955 0.111 1.928 - 3TET C59 105 3.889 -0.016 1.917 - 3TET C60 106 3.858 -0.081 2.031 - 3TET C61 107 3.883 -0.016 2.155 - 3TET C62 108 3.959 0.102 2.160 - 3TET C63 109 3.839 -0.092 2.279 - 3TET N3 110 3.814 -0.008 2.394 - 3TET C64 111 3.933 -0.212 2.312 - 3TET C65 112 3.748 0.368 2.127 - 3TET C66 113 3.624 0.385 2.192 - 3TET H39 114 3.731 0.488 2.499 - 3TET H40 115 3.952 0.462 2.383 - 3TET H41 116 4.240 0.224 1.964 - 3TET H42 117 4.400 0.338 1.779 - 3TET H43 118 4.469 0.270 1.920 - 3TET H44 119 4.551 0.405 1.843 - 3TET H45 120 4.236 0.640 2.045 - 3TET H46 121 4.014 0.620 2.156 - 3TET H47 122 3.978 0.161 1.835 - 3TET H48 123 3.854 -0.054 1.822 - 3TET H49 124 3.800 -0.172 2.017 - 3TET H50 125 3.994 0.145 2.253 - 3TET H51 126 3.745 -0.143 2.256 - 3TET H52 127 3.895 0.039 2.437 - 3TET H53 128 4.035 -0.176 2.333 - 3TET H54 129 3.935 -0.277 2.225 - 3TET H55 130 3.896 -0.271 2.396 - 3TET H56 131 3.749 0.338 2.023 - 3TET H57 132 3.528 0.362 2.147 - 4TET C67 133 3.688 0.035 2.435 - 4TET O7 134 3.592 -0.002 2.369 - 4TET C68 135 3.670 0.139 2.543 - 4TET C69 136 3.545 0.179 2.594 - 4TET C70 137 3.535 0.254 2.708 - 4TET C71 138 3.650 0.308 2.764 - 4TET C72 139 3.636 0.394 2.882 - 4TET C73 140 3.725 0.401 2.992 - 4TET C74 141 3.695 0.494 3.096 - 4TET C75 142 3.585 0.587 3.093 - 4TET O8 143 3.545 0.676 3.190 - 4TET C76 144 3.629 0.696 3.306 - 4TET C77 145 3.494 0.573 2.985 - 4TET C78 146 3.526 0.485 2.881 - 4TET C79 147 3.839 0.314 3.010 - 4TET C80 148 3.965 0.365 3.039 - 4TET C81 149 4.073 0.282 3.057 - 4TET C82 150 4.053 0.149 3.036 - 4TET C83 151 3.932 0.089 3.009 - 4TET C84 152 3.821 0.173 2.995 - 4TET C85 153 3.931 -0.060 2.971 - 4TET N4 154 3.919 -0.068 2.827 - 4TET C86 155 3.811 -0.133 3.036 - 4TET C87 156 3.775 0.291 2.703 - 4TET C88 157 3.786 0.206 2.596 - 4TET H58 158 3.454 0.130 2.561 - 4TET H59 159 3.435 0.265 2.748 - 4TET H60 160 3.756 0.492 3.185 - 4TET H61 161 3.722 0.748 3.289 - 4TET H62 162 3.650 0.602 3.358 - 4TET H63 163 3.581 0.760 3.380 - 4TET H64 164 3.414 0.643 2.969 - 4TET H65 165 3.457 0.498 2.797 - 4TET H66 166 3.974 0.474 3.041 - 4TET H67 167 4.175 0.309 3.082 - 4TET H68 168 4.143 0.088 3.043 - 4TET H69 169 3.727 0.127 2.963 - 4TET H70 170 4.020 -0.111 3.011 - 4TET H71 171 3.840 -0.028 2.779 - 4TET H72 172 3.718 -0.088 3.000 - 4TET H73 173 3.818 -0.124 3.145 - 4TET H74 174 3.815 -0.241 3.016 - 4TET H75 175 3.859 0.346 2.745 - 4TET H76 176 3.885 0.202 2.549 - 5CAP C89 177 3.963 0.839 1.960 - 5CAP O9 178 3.919 0.927 2.064 - 5CAP H77 179 3.905 0.748 1.979 - 5CAP H78 180 4.066 0.806 1.974 - 5CAP H79 181 3.946 0.874 1.857 - 6CAP C90 182 4.228 -0.267 2.605 - 6CAP C91 183 4.254 -0.186 2.731 - 6CAP C92 184 4.318 -0.050 2.702 - 6CAP C93 185 4.341 -0.266 2.822 - 6CAP O10 186 4.128 -0.165 2.801 - 6CAP C94 187 4.021 -0.100 2.743 - 6CAP O11 188 4.005 -0.078 2.621 - 6CAP H80 189 4.309 -0.329 2.565 - 6CAP H81 190 4.192 -0.198 2.528 - 6CAP H82 191 4.147 -0.338 2.625 - 6CAP H83 192 4.421 -0.074 2.674 - 6CAP H84 193 4.322 0.007 2.795 - 6CAP H85 194 4.270 0.010 2.624 - 6CAP H86 195 4.441 -0.285 2.781 - 6CAP H87 196 4.356 -0.222 2.921 - 6CAP H88 197 4.301 -0.365 2.847 - 4.32288 4.32288 4.32288 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 139800.0 - 197 - 1TET C1 1 3.543 1.557 2.736 - 1TET O1 2 3.556 1.663 2.804 - 1TET C2 3 3.671 1.493 2.691 - 1TET C3 4 3.671 1.381 2.607 - 1TET C4 5 3.791 1.318 2.568 - 1TET C5 6 3.915 1.372 2.615 - 1TET C6 7 4.040 1.318 2.559 - 1TET C7 8 4.075 1.180 2.546 - 1TET C8 9 4.196 1.151 2.484 - 1TET C9 10 4.274 1.245 2.424 - 1TET O2 11 4.377 1.198 2.350 - 1TET C10 12 4.503 1.265 2.338 - 1TET C11 13 4.246 1.377 2.433 - 1TET C12 14 4.129 1.413 2.507 - 1TET C13 15 4.001 1.069 2.619 - 1TET C14 16 3.954 1.086 2.748 - 1TET C15 17 3.892 0.980 2.821 - 1TET C16 18 3.870 0.856 2.756 - 1TET C17 19 3.920 0.835 2.625 - 1TET C18 20 3.981 0.947 2.556 - 1TET C19 21 3.898 0.702 2.552 - 1TET N1 22 3.765 0.699 2.492 - 1TET C20 23 3.907 0.580 2.644 - 1TET C21 24 3.917 1.482 2.699 - 1TET C22 25 3.798 1.542 2.735 - 1TET H1 26 3.581 1.347 2.556 - 1TET H2 27 3.782 1.230 2.506 - 1TET H3 28 4.236 1.051 2.476 - 1TET H4 29 4.498 1.319 2.243 - 1TET H5 30 4.586 1.194 2.344 - 1TET H6 31 4.515 1.343 2.415 - 1TET H7 32 4.316 1.452 2.396 - 1TET H8 33 4.114 1.519 2.519 - 1TET H9 34 3.968 1.180 2.800 - 1TET H10 35 3.858 0.999 2.923 - 1TET H11 36 3.811 0.787 2.816 - 1TET H12 37 4.003 0.938 2.450 - 1TET H13 38 3.974 0.679 2.477 - 1TET H14 39 3.689 0.645 2.535 - 1TET H15 40 3.993 0.590 2.710 - 1TET H16 41 3.917 0.492 2.581 - 1TET H17 42 3.817 0.570 2.706 - 1TET H18 43 4.008 1.523 2.741 - 1TET H19 44 3.794 1.627 2.803 - 2TET C23 45 3.742 0.732 2.360 - 2TET O3 46 3.836 0.770 2.287 - 2TET C24 47 3.613 0.710 2.296 - 2TET C25 48 3.493 0.731 2.365 - 2TET C26 49 3.369 0.711 2.303 - 2TET C27 50 3.354 0.664 2.167 - 2TET C28 51 3.222 0.658 2.097 - 2TET C29 52 3.103 0.604 2.155 - 2TET C30 53 2.984 0.598 2.083 - 2TET C31 54 2.982 0.631 1.947 - 2TET O4 55 2.868 0.618 1.874 - 2TET C32 56 2.846 0.694 1.755 - 2TET C33 57 3.099 0.675 1.890 - 2TET C34 58 3.218 0.690 1.963 - 2TET C35 59 3.096 0.558 2.296 - 2TET C36 60 3.002 0.605 2.384 - 2TET C37 61 3.003 0.567 2.522 - 2TET C38 62 3.099 0.472 2.568 - 2TET C39 63 3.189 0.412 2.472 - 2TET C40 64 3.184 0.457 2.341 - 2TET C41 65 3.289 0.314 2.522 - 2TET N2 66 3.397 0.292 2.420 - 2TET C42 67 3.225 0.184 2.543 - 2TET C43 68 3.476 0.637 2.104 - 2TET C44 69 3.602 0.657 2.167 - 2TET H20 70 3.496 0.770 2.465 - 2TET H21 71 3.273 0.734 2.349 - 2TET H22 72 2.891 0.562 2.129 - 2TET H23 73 2.898 0.653 1.669 - 2TET H24 74 2.880 0.796 1.774 - 2TET H25 75 2.737 0.692 1.740 - 2TET H26 76 3.101 0.694 1.783 - 2TET H27 77 3.300 0.738 1.911 - 2TET H28 78 2.936 0.680 2.343 - 2TET H29 79 2.927 0.615 2.584 - 2TET H30 80 3.099 0.442 2.672 - 2TET H31 81 3.265 0.427 2.274 - 2TET H32 82 3.333 0.357 2.611 - 2TET H33 83 3.376 0.233 2.339 - 2TET H34 84 3.306 0.111 2.555 - 2TET H35 85 3.168 0.154 2.454 - 2TET H36 86 3.166 0.178 2.635 - 2TET H37 87 3.469 0.607 1.999 - 2TET H38 88 3.695 0.639 2.113 - 3TET C45 89 3.519 0.361 2.424 - 3TET O5 90 3.543 0.436 2.517 - 3TET C46 91 3.610 0.343 2.313 - 3TET C47 92 3.743 0.390 2.316 - 3TET C48 93 3.824 0.389 2.209 - 3TET C49 94 3.778 0.329 2.088 - 3TET C50 95 3.861 0.320 1.963 - 3TET C51 96 3.896 0.201 1.896 - 3TET C52 97 3.959 0.212 1.777 - 3TET C53 98 4.004 0.331 1.721 - 3TET O6 99 4.066 0.325 1.598 - 3TET C54 100 4.079 0.450 1.529 - 3TET C55 101 3.989 0.448 1.797 - 3TET C56 102 3.910 0.440 1.911 - 3TET C57 103 3.864 0.066 1.947 - 3TET C58 104 3.796 -0.026 1.868 - 3TET C59 105 3.756 -0.152 1.915 - 3TET C60 106 3.787 -0.192 2.044 - 3TET C61 107 3.861 -0.106 2.125 - 3TET C62 108 3.904 0.025 2.079 - 3TET C63 109 3.905 -0.154 2.264 - 3TET N3 110 3.834 -0.078 2.363 - 3TET C64 111 4.056 -0.135 2.293 - 3TET C65 112 3.648 0.277 2.082 - 3TET C66 113 3.560 0.284 2.192 - 3TET H39 114 3.795 0.427 2.403 - 3TET H40 115 3.924 0.429 2.221 - 3TET H41 116 3.981 0.118 1.726 - 3TET H42 117 3.989 0.507 1.507 - 3TET H43 118 4.125 0.422 1.434 - 3TET H44 119 4.148 0.517 1.583 - 3TET H45 120 4.015 0.548 1.760 - 3TET H46 121 3.893 0.535 1.960 - 3TET H47 122 3.770 0.001 1.765 - 3TET H48 123 3.695 -0.209 1.846 - 3TET H49 124 3.756 -0.289 2.079 - 3TET H50 125 3.959 0.086 2.149 - 3TET H51 126 3.882 -0.261 2.268 - 3TET H52 127 3.883 -0.009 2.421 - 3TET H53 128 4.087 -0.033 2.317 - 3TET H54 129 4.112 -0.167 2.204 - 3TET H55 130 4.099 -0.190 2.376 - 3TET H56 131 3.623 0.232 1.987 - 3TET H57 132 3.464 0.234 2.191 - 4TET C67 133 3.707 -0.109 2.407 - 4TET O7 134 3.652 -0.208 2.357 - 4TET C68 135 3.641 -0.027 2.510 - 4TET C69 136 3.536 -0.083 2.580 - 4TET C70 137 3.477 -0.016 2.695 - 4TET C71 138 3.530 0.110 2.745 - 4TET C72 139 3.481 0.180 2.867 - 4TET C73 140 3.557 0.261 2.956 - 4TET C74 141 3.486 0.316 3.067 - 4TET C75 142 3.349 0.307 3.084 - 4TET O8 143 3.296 0.375 3.187 - 4TET C76 144 3.155 0.348 3.213 - 4TET C77 145 3.277 0.224 2.997 - 4TET C78 146 3.345 0.165 2.893 - 4TET C79 147 3.701 0.282 2.958 - 4TET C80 148 3.748 0.414 2.961 - 4TET C81 149 3.883 0.440 2.961 - 4TET C82 150 3.977 0.335 2.944 - 4TET C83 151 3.932 0.201 2.941 - 4TET C84 152 3.793 0.177 2.957 - 4TET C85 153 4.035 0.089 2.918 - 4TET N4 154 4.005 0.024 2.789 - 4TET C86 155 4.029 -0.011 3.037 - 4TET C87 156 3.634 0.167 2.667 - 4TET C88 157 3.687 0.099 2.556 - 4TET H58 158 3.497 -0.181 2.558 - 4TET H59 159 3.390 -0.053 2.747 - 4TET H60 160 3.534 0.388 3.133 - 4TET H61 161 3.136 0.414 3.299 - 4TET H62 162 3.141 0.242 3.236 - 4TET H63 163 3.089 0.379 3.131 - 4TET H64 164 3.171 0.204 3.011 - 4TET H65 165 3.287 0.094 2.835 - 4TET H66 166 3.679 0.497 2.961 - 4TET H67 167 3.919 0.543 2.961 - 4TET H68 168 4.084 0.356 2.941 - 4TET H69 169 3.758 0.075 2.941 - 4TET H70 170 4.134 0.135 2.920 - 4TET H71 171 3.932 -0.048 2.784 - 4TET H72 172 4.101 -0.092 3.026 - 4TET H73 173 3.932 -0.062 3.039 - 4TET H74 174 4.050 0.038 3.133 - 4TET H75 175 3.682 0.258 2.698 - 4TET H76 176 3.773 0.139 2.503 - 5CAP C89 177 3.310 1.568 2.741 - 5CAP O9 178 3.426 1.498 2.703 - 5CAP H77 179 3.274 1.543 2.841 - 5CAP H78 180 3.228 1.543 2.673 - 5CAP H79 181 3.319 1.678 2.736 - 6CAP C90 182 4.285 0.351 2.604 - 6CAP C91 183 4.207 0.229 2.553 - 6CAP C92 184 4.308 0.124 2.498 - 6CAP C93 185 4.106 0.263 2.444 - 6CAP O10 186 4.136 0.180 2.671 - 6CAP C94 187 4.062 0.060 2.667 - 6CAP O11 188 4.028 0.002 2.563 - 6CAP H80 189 4.351 0.323 2.686 - 6CAP H81 190 4.221 0.433 2.637 - 6CAP H82 191 4.337 0.399 2.520 - 6CAP H83 192 4.252 0.032 2.479 - 6CAP H84 193 4.381 0.100 2.576 - 6CAP H85 194 4.351 0.163 2.405 - 6CAP H86 195 4.027 0.325 2.487 - 6CAP H87 196 4.159 0.298 2.356 - 6CAP H88 197 4.052 0.179 2.401 - 4.33009 4.33009 4.33009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140000.0 - 197 - 1TET C1 1 4.288 1.014 2.596 - 1TET O1 2 4.287 0.902 2.651 - 1TET C2 3 4.179 1.110 2.626 - 1TET C3 4 4.159 1.222 2.543 - 1TET C4 5 4.050 1.307 2.555 - 1TET C5 6 3.950 1.277 2.646 - 1TET C6 7 3.831 1.367 2.658 - 1TET C7 8 3.701 1.314 2.666 - 1TET C8 9 3.596 1.408 2.668 - 1TET C9 10 3.613 1.543 2.672 - 1TET O2 11 3.513 1.632 2.690 - 1TET C10 12 3.375 1.593 2.705 - 1TET C11 13 3.743 1.594 2.662 - 1TET C12 14 3.851 1.508 2.653 - 1TET C13 15 3.676 1.168 2.665 - 1TET C14 16 3.606 1.104 2.770 - 1TET C15 17 3.583 0.966 2.769 - 1TET C16 18 3.623 0.894 2.655 - 1TET C17 19 3.691 0.961 2.551 - 1TET C18 20 3.717 1.096 2.556 - 1TET C19 21 3.744 0.876 2.438 - 1TET N1 22 3.638 0.827 2.352 - 1TET C20 23 3.847 0.770 2.485 - 1TET C21 24 3.969 1.168 2.730 - 1TET C22 25 4.081 1.083 2.722 - 1TET H1 26 4.223 1.239 2.458 - 1TET H2 27 4.046 1.393 2.488 - 1TET H3 28 3.495 1.368 2.672 - 1TET H4 29 3.368 1.528 2.793 - 1TET H5 30 3.335 1.546 2.616 - 1TET H6 31 3.322 1.686 2.724 - 1TET H7 32 3.757 1.700 2.674 - 1TET H8 33 3.950 1.549 2.636 - 1TET H9 34 3.578 1.166 2.853 - 1TET H10 35 3.537 0.906 2.847 - 1TET H11 36 3.610 0.786 2.654 - 1TET H12 37 3.776 1.136 2.474 - 1TET H13 38 3.802 0.940 2.370 - 1TET H14 39 3.555 0.798 2.404 - 1TET H15 40 3.903 0.729 2.401 - 1TET H16 41 3.795 0.685 2.529 - 1TET H17 42 3.910 0.811 2.565 - 1TET H18 43 3.892 1.133 2.799 - 1TET H19 44 4.093 0.991 2.777 - 2TET C23 45 3.645 0.802 2.215 - 2TET O3 46 3.758 0.810 2.166 - 2TET C24 47 3.541 0.740 2.137 - 2TET C25 48 3.407 0.770 2.163 - 2TET C26 49 3.313 0.704 2.080 - 2TET C27 50 3.335 0.608 1.982 - 2TET C28 51 3.225 0.536 1.902 - 2TET C29 52 3.106 0.478 1.951 - 2TET C30 53 3.015 0.420 1.848 - 2TET C31 54 3.045 0.419 1.710 - 2TET O4 55 2.958 0.377 1.613 - 2TET C32 56 2.820 0.409 1.637 - 2TET C33 57 3.174 0.466 1.671 - 2TET C34 58 3.255 0.526 1.768 - 2TET C35 59 3.072 0.461 2.094 - 2TET C36 60 2.952 0.519 2.142 - 2TET C37 61 2.916 0.503 2.278 - 2TET C38 62 3.003 0.430 2.365 - 2TET C39 63 3.122 0.375 2.314 - 2TET C40 64 3.155 0.389 2.180 - 2TET C41 65 3.209 0.302 2.411 - 2TET N2 66 3.349 0.297 2.366 - 2TET C42 67 3.161 0.158 2.428 - 2TET C43 68 3.473 0.581 1.960 - 2TET C44 69 3.569 0.647 2.040 - 2TET H20 70 3.372 0.838 2.240 - 2TET H21 71 3.206 0.713 2.094 - 2TET H22 72 2.926 0.373 1.888 - 2TET H23 73 2.782 0.373 1.733 - 2TET H24 74 2.759 0.365 1.557 - 2TET H25 75 2.805 0.517 1.639 - 2TET H26 76 3.198 0.469 1.566 - 2TET H27 77 3.350 0.562 1.731 - 2TET H28 78 2.883 0.577 2.081 - 2TET H29 79 2.825 0.539 2.326 - 2TET H30 80 2.975 0.413 2.469 - 2TET H31 81 3.247 0.343 2.145 - 2TET H32 82 3.204 0.353 2.508 - 2TET H33 83 3.365 0.228 2.293 - 2TET H34 84 3.053 0.159 2.448 - 2TET H35 85 3.216 0.101 2.503 - 2TET H36 86 3.171 0.105 2.334 - 2TET H37 87 3.501 0.508 1.885 - 2TET H38 88 3.673 0.621 2.025 - 3TET C45 89 3.437 0.403 2.377 - 3TET O5 90 3.406 0.498 2.447 - 3TET C46 91 3.565 0.393 2.301 - 3TET C47 92 3.673 0.478 2.342 - 3TET C48 93 3.788 0.479 2.258 - 3TET C49 94 3.796 0.397 2.140 - 3TET C50 95 3.914 0.402 2.063 - 3TET C51 96 3.967 0.290 1.998 - 3TET C52 97 4.083 0.294 1.920 - 3TET C53 98 4.158 0.405 1.908 - 3TET O6 99 4.274 0.397 1.838 - 3TET C54 100 4.357 0.513 1.830 - 3TET C55 101 4.109 0.518 1.968 - 3TET C56 102 3.987 0.516 2.037 - 3TET C57 103 3.910 0.157 2.012 - 3TET C58 104 3.890 0.076 1.903 - 3TET C59 105 3.846 -0.059 1.920 - 3TET C60 106 3.843 -0.122 2.043 - 3TET C61 107 3.864 -0.040 2.156 - 3TET C62 108 3.900 0.096 2.138 - 3TET C63 109 3.858 -0.102 2.300 - 3TET N3 110 3.832 -0.001 2.402 - 3TET C64 111 3.990 -0.172 2.334 - 3TET C65 112 3.684 0.318 2.110 - 3TET C66 113 3.578 0.308 2.194 - 3TET H39 114 3.666 0.543 2.428 - 3TET H40 115 3.859 0.556 2.286 - 3TET H41 116 4.114 0.202 1.871 - 3TET H42 117 4.451 0.498 1.777 - 3TET H43 118 4.389 0.549 1.928 - 3TET H44 119 4.302 0.595 1.782 - 3TET H45 120 4.151 0.618 1.960 - 3TET H46 121 3.954 0.612 2.077 - 3TET H47 122 3.889 0.113 1.802 - 3TET H48 123 3.827 -0.119 1.831 - 3TET H49 124 3.815 -0.226 2.054 - 3TET H50 125 3.930 0.157 2.222 - 3TET H51 126 3.779 -0.176 2.305 - 3TET H52 127 3.901 0.021 2.473 - 3TET H53 128 3.992 -0.209 2.437 - 3TET H54 129 4.069 -0.099 2.314 - 3TET H55 130 3.997 -0.254 2.263 - 3TET H56 131 3.685 0.257 2.021 - 3TET H57 132 3.502 0.231 2.181 - 4TET C67 133 3.706 0.063 2.415 - 4TET O7 134 3.610 0.020 2.350 - 4TET C68 135 3.684 0.161 2.517 - 4TET C69 136 3.559 0.181 2.581 - 4TET C70 137 3.536 0.268 2.689 - 4TET C71 138 3.642 0.358 2.725 - 4TET C72 139 3.607 0.459 2.823 - 4TET C73 140 3.669 0.472 2.949 - 4TET C74 141 3.628 0.571 3.035 - 4TET C75 142 3.522 0.657 3.004 - 4TET O8 143 3.488 0.756 3.096 - 4TET C76 144 3.354 0.805 3.091 - 4TET C77 145 3.465 0.651 2.873 - 4TET C78 146 3.499 0.546 2.790 - 4TET C79 147 3.784 0.394 2.993 - 4TET C80 148 3.902 0.457 3.043 - 4TET C81 149 4.011 0.377 3.081 - 4TET C82 150 4.000 0.237 3.060 - 4TET C83 151 3.881 0.177 3.021 - 4TET C84 152 3.776 0.255 2.984 - 4TET C85 153 3.880 0.030 3.000 - 4TET N4 154 3.887 0.005 2.855 - 4TET C86 155 3.768 -0.042 3.072 - 4TET C87 156 3.767 0.343 2.665 - 4TET C88 157 3.785 0.248 2.563 - 4TET H58 158 3.483 0.106 2.561 - 4TET H59 159 3.434 0.286 2.725 - 4TET H60 160 3.693 0.591 3.120 - 4TET H61 161 3.330 0.858 2.998 - 4TET H62 162 3.348 0.872 3.178 - 4TET H63 163 3.281 0.725 3.108 - 4TET H64 164 3.400 0.725 2.828 - 4TET H65 165 3.458 0.553 2.690 - 4TET H66 166 3.911 0.566 3.042 - 4TET H67 167 4.103 0.423 3.115 - 4TET H68 168 4.089 0.177 3.077 - 4TET H69 169 3.691 0.202 2.941 - 4TET H70 170 3.972 -0.007 3.046 - 4TET H71 171 3.812 0.040 2.796 - 4TET H72 172 3.780 -0.026 3.180 - 4TET H73 173 3.768 -0.151 3.058 - 4TET H74 174 3.671 -0.016 3.028 - 4TET H75 175 3.843 0.415 2.688 - 4TET H76 176 3.882 0.245 2.515 - 5CAP C89 177 4.481 0.947 2.473 - 5CAP O9 178 4.394 1.053 2.516 - 5CAP H77 179 4.421 0.877 2.412 - 5CAP H78 180 4.526 0.894 2.557 - 5CAP H79 181 4.560 0.983 2.408 - 6CAP C90 182 4.320 -0.154 2.906 - 6CAP C91 183 4.236 -0.096 2.794 - 6CAP C92 184 4.232 -0.201 2.682 - 6CAP C93 185 4.300 0.035 2.742 - 6CAP O10 186 4.108 -0.074 2.857 - 6CAP C94 187 4.007 -0.026 2.786 - 6CAP O11 188 3.988 -0.013 2.665 - 6CAP H80 189 4.326 -0.078 2.984 - 6CAP H81 190 4.418 -0.181 2.866 - 6CAP H82 191 4.263 -0.238 2.944 - 6CAP H83 192 4.335 -0.207 2.647 - 6CAP H84 193 4.175 -0.169 2.595 - 6CAP H85 194 4.197 -0.298 2.718 - 6CAP H86 195 4.316 0.108 2.822 - 6CAP H87 196 4.402 0.016 2.706 - 6CAP H88 197 4.242 0.076 2.659 - 4.32814 4.32814 4.32814 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140400.0 - 197 - 1TET C1 1 3.694 1.699 2.434 - 1TET O1 2 3.681 1.803 2.496 - 1TET C2 3 3.775 1.593 2.504 - 1TET C3 4 3.826 1.481 2.432 - 1TET C4 5 3.905 1.388 2.494 - 1TET C5 6 3.951 1.407 2.622 - 1TET C6 7 4.059 1.325 2.683 - 1TET C7 8 4.048 1.183 2.694 - 1TET C8 9 4.168 1.120 2.727 - 1TET C9 10 4.291 1.181 2.761 - 1TET O2 11 4.394 1.101 2.806 - 1TET C10 12 4.507 1.166 2.878 - 1TET C11 13 4.290 1.319 2.747 - 1TET C12 14 4.179 1.395 2.710 - 1TET C13 15 3.933 1.101 2.669 - 1TET C14 16 3.813 1.140 2.729 - 1TET C15 17 3.703 1.053 2.707 - 1TET C16 18 3.711 0.935 2.635 - 1TET C17 19 3.834 0.901 2.576 - 1TET C18 20 3.947 0.982 2.593 - 1TET C19 21 3.852 0.769 2.502 - 1TET N1 22 3.726 0.736 2.429 - 1TET C20 23 3.889 0.651 2.596 - 1TET C21 24 3.908 1.522 2.692 - 1TET C22 25 3.825 1.616 2.633 - 1TET H1 26 3.805 1.472 2.326 - 1TET H2 27 3.940 1.301 2.439 - 1TET H3 28 4.173 1.012 2.734 - 1TET H4 29 4.478 1.209 2.975 - 1TET H5 30 4.550 1.250 2.825 - 1TET H6 31 4.585 1.094 2.902 - 1TET H7 32 4.375 1.384 2.767 - 1TET H8 33 4.196 1.500 2.691 - 1TET H9 34 3.807 1.227 2.793 - 1TET H10 35 3.604 1.081 2.744 - 1TET H11 36 3.618 0.882 2.619 - 1TET H12 37 4.037 0.955 2.537 - 1TET H13 38 3.934 0.770 2.428 - 1TET H14 39 3.655 0.685 2.480 - 1TET H15 40 3.930 0.568 2.538 - 1TET H16 41 3.805 0.625 2.662 - 1TET H17 42 3.970 0.683 2.663 - 1TET H18 43 3.953 1.535 2.790 - 1TET H19 44 3.807 1.708 2.687 - 2TET C23 45 3.704 0.742 2.292 - 2TET O3 46 3.793 0.774 2.213 - 2TET C24 47 3.571 0.713 2.237 - 2TET C25 48 3.457 0.748 2.305 - 2TET C26 49 3.331 0.726 2.251 - 2TET C27 50 3.314 0.662 2.132 - 2TET C28 51 3.176 0.646 2.067 - 2TET C29 52 3.065 0.596 2.143 - 2TET C30 53 2.940 0.578 2.086 - 2TET C31 54 2.908 0.613 1.956 - 2TET O4 55 2.775 0.598 1.907 - 2TET C32 56 2.730 0.672 1.800 - 2TET C33 57 3.020 0.665 1.876 - 2TET C34 58 3.146 0.671 1.935 - 2TET C35 59 3.072 0.545 2.281 - 2TET C36 60 2.987 0.590 2.382 - 2TET C37 61 3.002 0.541 2.516 - 2TET C38 62 3.099 0.442 2.549 - 2TET C39 63 3.182 0.389 2.445 - 2TET C40 64 3.170 0.443 2.316 - 2TET C41 65 3.281 0.284 2.480 - 2TET N2 66 3.393 0.287 2.383 - 2TET C42 67 3.206 0.152 2.474 - 2TET C43 68 3.433 0.625 2.060 - 2TET C44 69 3.556 0.645 2.115 - 2TET H20 70 3.455 0.801 2.399 - 2TET H21 71 3.237 0.754 2.299 - 2TET H22 72 2.855 0.531 2.136 - 2TET H23 73 2.738 0.780 1.815 - 2TET H24 74 2.629 0.637 1.778 - 2TET H25 75 2.788 0.643 1.711 - 2TET H26 76 3.003 0.698 1.774 - 2TET H27 77 3.228 0.708 1.876 - 2TET H28 78 2.912 0.664 2.357 - 2TET H29 79 2.945 0.585 2.597 - 2TET H30 80 3.098 0.397 2.646 - 2TET H31 81 3.227 0.394 2.237 - 2TET H32 82 3.322 0.303 2.579 - 2TET H33 83 3.381 0.236 2.297 - 2TET H34 84 3.271 0.066 2.488 - 2TET H35 85 3.160 0.143 2.375 - 2TET H36 86 3.123 0.150 2.545 - 2TET H37 87 3.428 0.578 1.961 - 2TET H38 88 3.648 0.625 2.061 - 3TET C45 89 3.506 0.367 2.392 - 3TET O5 90 3.518 0.448 2.485 - 3TET C46 91 3.608 0.352 2.285 - 3TET C47 92 3.729 0.416 2.307 - 3TET C48 93 3.832 0.415 2.207 - 3TET C49 94 3.813 0.343 2.088 - 3TET C50 95 3.913 0.340 1.984 - 3TET C51 96 3.950 0.226 1.915 - 3TET C52 97 4.029 0.241 1.800 - 3TET C53 98 4.083 0.366 1.768 - 3TET O6 99 4.176 0.365 1.672 - 3TET C54 100 4.284 0.456 1.662 - 3TET C55 101 4.054 0.480 1.845 - 3TET C56 102 3.962 0.467 1.943 - 3TET C57 103 3.896 0.088 1.948 - 3TET C58 104 3.824 0.006 1.858 - 3TET C59 105 3.792 -0.123 1.893 - 3TET C60 106 3.822 -0.179 2.016 - 3TET C61 107 3.886 -0.096 2.109 - 3TET C62 108 3.921 0.039 2.075 - 3TET C63 109 3.904 -0.152 2.245 - 3TET N3 110 3.828 -0.070 2.347 - 3TET C64 111 4.062 -0.144 2.278 - 3TET C65 112 3.689 0.284 2.064 - 3TET C66 113 3.587 0.285 2.159 - 3TET H39 114 3.753 0.460 2.403 - 3TET H40 115 3.925 0.463 2.231 - 3TET H41 116 4.044 0.150 1.743 - 3TET H42 117 4.346 0.422 1.579 - 3TET H43 118 4.345 0.465 1.752 - 3TET H44 119 4.250 0.557 1.638 - 3TET H45 120 4.098 0.577 1.824 - 3TET H46 121 3.918 0.552 1.996 - 3TET H47 122 3.791 0.048 1.764 - 3TET H48 123 3.739 -0.185 1.822 - 3TET H49 124 3.792 -0.280 2.039 - 3TET H50 125 3.969 0.097 2.154 - 3TET H51 126 3.873 -0.256 2.252 - 3TET H52 127 3.880 -0.003 2.404 - 3TET H53 128 4.080 -0.209 2.365 - 3TET H54 129 4.086 -0.042 2.309 - 3TET H55 130 4.127 -0.166 2.192 - 3TET H56 131 3.661 0.234 1.972 - 3TET H57 132 3.494 0.230 2.143 - 4TET C67 133 3.700 -0.101 2.381 - 4TET O7 134 3.653 -0.206 2.334 - 4TET C68 135 3.637 -0.037 2.497 - 4TET C69 136 3.545 -0.100 2.587 - 4TET C70 137 3.482 -0.032 2.689 - 4TET C71 138 3.525 0.098 2.720 - 4TET C72 139 3.458 0.172 2.826 - 4TET C73 140 3.527 0.245 2.922 - 4TET C74 141 3.450 0.311 3.021 - 4TET C75 142 3.308 0.315 3.023 - 4TET O8 143 3.249 0.370 3.132 - 4TET C76 144 3.118 0.313 3.170 - 4TET C77 145 3.238 0.249 2.918 - 4TET C78 146 3.320 0.181 2.818 - 4TET C79 147 3.674 0.240 2.935 - 4TET C80 148 3.742 0.359 2.953 - 4TET C81 149 3.877 0.363 2.963 - 4TET C82 150 3.952 0.246 2.962 - 4TET C83 151 3.888 0.120 2.954 - 4TET C84 152 3.748 0.121 2.936 - 4TET C85 153 3.964 -0.005 2.930 - 4TET N4 154 3.955 -0.027 2.786 - 4TET C86 155 3.903 -0.127 2.996 - 4TET C87 156 3.618 0.164 2.635 - 4TET C88 157 3.672 0.095 2.524 - 4TET H58 158 3.522 -0.207 2.581 - 4TET H59 159 3.397 -0.070 2.743 - 4TET H60 160 3.509 0.353 3.101 - 4TET H61 161 3.045 0.321 3.088 - 4TET H62 162 3.071 0.364 3.254 - 4TET H63 163 3.124 0.206 3.194 - 4TET H64 164 3.129 0.250 2.912 - 4TET H65 165 3.273 0.134 2.732 - 4TET H66 166 3.690 0.453 2.947 - 4TET H67 167 3.927 0.459 2.967 - 4TET H68 168 4.058 0.259 2.979 - 4TET H69 169 3.695 0.028 2.920 - 4TET H70 170 4.070 0.001 2.957 - 4TET H71 171 3.871 -0.061 2.741 - 4TET H72 172 3.878 -0.094 3.097 - 4TET H73 173 3.977 -0.207 3.009 - 4TET H74 174 3.813 -0.161 2.946 - 4TET H75 175 3.629 0.271 2.643 - 4TET H76 176 3.743 0.148 2.462 - 5CAP C89 177 3.561 1.778 2.247 - 5CAP O9 178 3.636 1.674 2.308 - 5CAP H77 179 3.631 1.850 2.204 - 5CAP H78 180 3.485 1.825 2.311 - 5CAP H79 181 3.499 1.739 2.166 - 6CAP C90 182 4.318 0.247 2.767 - 6CAP C91 183 4.237 0.170 2.668 - 6CAP C92 184 4.332 0.074 2.601 - 6CAP C93 185 4.167 0.265 2.573 - 6CAP O10 186 4.145 0.102 2.749 - 6CAP C94 187 4.037 0.036 2.699 - 6CAP O11 188 3.999 0.026 2.578 - 6CAP H80 189 4.328 0.193 2.862 - 6CAP H81 190 4.270 0.342 2.790 - 6CAP H82 191 4.417 0.274 2.730 - 6CAP H83 192 4.413 0.129 2.552 - 6CAP H84 193 4.286 0.009 2.526 - 6CAP H85 194 4.378 0.011 2.679 - 6CAP H86 195 4.069 0.295 2.612 - 6CAP H87 196 4.226 0.358 2.567 - 6CAP H88 197 4.143 0.223 2.476 - 4.32425 4.32425 4.32425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 141200.0 - 197 - 1TET C1 1 3.328 1.193 2.595 - 1TET O1 2 3.297 1.262 2.688 - 1TET C2 3 3.440 1.100 2.607 - 1TET C3 4 3.487 1.029 2.491 - 1TET C4 5 3.605 0.944 2.494 - 1TET C5 6 3.676 0.934 2.610 - 1TET C6 7 3.801 0.857 2.614 - 1TET C7 8 3.896 0.872 2.512 - 1TET C8 9 4.017 0.803 2.513 - 1TET C9 10 4.041 0.697 2.603 - 1TET O2 11 4.159 0.633 2.592 - 1TET C10 12 4.226 0.596 2.718 - 1TET C11 13 3.941 0.678 2.707 - 1TET C12 14 3.822 0.759 2.711 - 1TET C13 15 3.892 0.974 2.403 - 1TET C14 16 3.924 1.113 2.425 - 1TET C15 17 3.922 1.200 2.317 - 1TET C16 18 3.883 1.160 2.194 - 1TET C17 19 3.838 1.024 2.167 - 1TET C18 20 3.859 0.932 2.275 - 1TET C19 21 3.785 0.980 2.031 - 1TET N1 22 3.644 0.934 2.048 - 1TET C20 23 3.868 0.871 1.969 - 1TET C21 24 3.637 1.013 2.720 - 1TET C22 25 3.520 1.090 2.718 - 1TET H1 26 3.430 1.032 2.398 - 1TET H2 27 3.637 0.894 2.403 - 1TET H3 28 4.099 0.819 2.443 - 1TET H4 29 4.269 0.683 2.767 - 1TET H5 30 4.307 0.528 2.687 - 1TET H6 31 4.168 0.537 2.790 - 1TET H7 32 3.960 0.594 2.772 - 1TET H8 33 3.747 0.730 2.783 - 1TET H9 34 3.936 1.144 2.529 - 1TET H10 35 3.949 1.305 2.330 - 1TET H11 36 3.880 1.234 2.116 - 1TET H12 37 3.829 0.828 2.266 - 1TET H13 38 3.794 1.068 1.968 - 1TET H14 39 3.619 0.840 2.080 - 1TET H15 40 3.834 0.857 1.866 - 1TET H16 41 3.866 0.777 2.024 - 1TET H17 42 3.973 0.902 1.971 - 1TET H18 43 3.704 1.015 2.807 - 1TET H19 44 3.494 1.142 2.809 - 2TET C23 45 3.539 1.023 2.051 - 2TET O3 46 3.567 1.142 2.035 - 2TET C24 47 3.403 0.968 2.073 - 2TET C25 48 3.373 0.834 2.037 - 2TET C26 49 3.247 0.782 2.061 - 2TET C27 50 3.139 0.857 2.112 - 2TET C28 51 3.007 0.804 2.146 - 2TET C29 52 2.986 0.676 2.201 - 2TET C30 53 2.854 0.630 2.211 - 2TET C31 54 2.747 0.706 2.166 - 2TET O4 55 2.630 0.652 2.188 - 2TET C32 56 2.520 0.741 2.189 - 2TET C33 57 2.767 0.835 2.112 - 2TET C34 58 2.898 0.882 2.104 - 2TET C35 59 3.095 0.592 2.262 - 2TET C36 60 3.076 0.456 2.271 - 2TET C37 61 3.174 0.377 2.334 - 2TET C38 62 3.290 0.437 2.386 - 2TET C39 63 3.307 0.574 2.383 - 2TET C40 64 3.205 0.647 2.329 - 2TET C41 65 3.427 0.648 2.436 - 2TET N2 66 3.547 0.573 2.402 - 2TET C42 67 3.428 0.654 2.587 - 2TET C43 68 3.170 0.987 2.137 - 2TET C44 69 3.300 1.041 2.115 - 2TET H20 70 3.450 0.770 1.996 - 2TET H21 71 3.229 0.676 2.045 - 2TET H22 72 2.829 0.535 2.257 - 2TET H23 73 2.541 0.824 2.258 - 2TET H24 74 2.426 0.692 2.217 - 2TET H25 75 2.499 0.778 2.089 - 2TET H26 76 2.679 0.894 2.088 - 2TET H27 77 2.902 0.983 2.063 - 2TET H28 78 2.992 0.406 2.225 - 2TET H29 79 3.149 0.272 2.335 - 2TET H30 80 3.361 0.368 2.431 - 2TET H31 81 3.214 0.755 2.342 - 2TET H32 82 3.425 0.752 2.403 - 2TET H33 83 3.585 0.506 2.469 - 2TET H34 84 3.333 0.702 2.613 - 2TET H35 85 3.509 0.716 2.624 - 2TET H36 86 3.430 0.553 2.628 - 2TET H37 87 3.095 1.056 2.176 - 2TET H38 88 3.314 1.149 2.122 - 3TET C45 89 3.632 0.607 2.296 - 3TET O5 90 3.599 0.685 2.210 - 3TET C46 91 3.757 0.536 2.276 - 3TET C47 92 3.828 0.514 2.397 - 3TET C48 93 3.952 0.449 2.380 - 3TET C49 94 4.006 0.415 2.256 - 3TET C50 95 4.137 0.351 2.242 - 3TET C51 96 4.150 0.230 2.170 - 3TET C52 97 4.281 0.176 2.155 - 3TET C53 98 4.392 0.239 2.213 - 3TET O6 99 4.519 0.185 2.209 - 3TET C54 100 4.546 0.048 2.188 - 3TET C55 101 4.373 0.361 2.272 - 3TET C56 102 4.244 0.417 2.287 - 3TET C57 103 4.034 0.154 2.110 - 3TET C58 104 4.021 0.145 1.973 - 3TET C59 105 3.915 0.080 1.911 - 3TET C60 106 3.808 0.036 1.989 - 3TET C61 107 3.818 0.043 2.130 - 3TET C62 108 3.928 0.113 2.190 - 3TET C63 109 3.709 -0.014 2.213 - 3TET N3 110 3.701 0.042 2.348 - 3TET C64 111 3.726 -0.166 2.224 - 3TET C65 112 3.932 0.448 2.141 - 3TET C66 113 3.809 0.509 2.152 - 3TET H39 114 3.795 0.538 2.497 - 3TET H40 115 4.009 0.418 2.466 - 3TET H41 116 4.295 0.090 2.092 - 3TET H42 117 4.500 0.010 2.096 - 3TET H43 118 4.521 -0.011 2.276 - 3TET H44 119 4.654 0.036 2.173 - 3TET H45 120 4.450 0.425 2.315 - 3TET H46 121 4.246 0.510 2.344 - 3TET H47 122 4.109 0.179 1.920 - 3TET H48 123 3.917 0.059 1.806 - 3TET H49 124 3.735 -0.021 1.932 - 3TET H50 125 3.940 0.127 2.297 - 3TET H51 126 3.617 0.005 2.158 - 3TET H52 127 3.784 0.055 2.405 - 3TET H53 128 3.814 -0.187 2.286 - 3TET H54 129 3.719 -0.218 2.128 - 3TET H55 130 3.644 -0.202 2.286 - 3TET H56 131 3.975 0.425 2.044 - 3TET H57 132 3.752 0.531 2.062 - 4TET C67 133 3.589 0.101 2.401 - 4TET O7 134 3.478 0.085 2.353 - 4TET C68 135 3.605 0.180 2.521 - 4TET C69 136 3.495 0.211 2.602 - 4TET C70 137 3.509 0.290 2.713 - 4TET C71 138 3.636 0.343 2.755 - 4TET C72 139 3.646 0.416 2.886 - 4TET C73 140 3.758 0.411 2.971 - 4TET C74 141 3.762 0.505 3.079 - 4TET C75 142 3.669 0.605 3.104 - 4TET O8 143 3.675 0.694 3.208 - 4TET C76 144 3.785 0.700 3.295 - 4TET C77 145 3.566 0.606 3.013 - 4TET C78 146 3.549 0.513 2.907 - 4TET C79 147 3.872 0.324 2.945 - 4TET C80 148 4.004 0.371 2.964 - 4TET C81 149 4.113 0.280 2.962 - 4TET C82 150 4.092 0.148 2.945 - 4TET C83 151 3.966 0.098 2.912 - 4TET C84 152 3.853 0.190 2.910 - 4TET C85 153 3.941 -0.048 2.883 - 4TET N4 154 3.900 -0.058 2.743 - 4TET C86 155 3.844 -0.111 2.979 - 4TET C87 156 3.745 0.322 2.664 - 4TET C88 157 3.727 0.240 2.548 - 4TET H58 158 3.395 0.177 2.577 - 4TET H59 159 3.421 0.293 2.776 - 4TET H60 160 3.850 0.500 3.142 - 4TET H61 161 3.765 0.760 3.383 - 4TET H62 162 3.865 0.751 3.241 - 4TET H63 163 3.813 0.599 3.324 - 4TET H64 164 3.491 0.685 3.024 - 4TET H65 165 3.461 0.522 2.844 - 4TET H66 166 4.022 0.477 2.981 - 4TET H67 167 4.218 0.306 2.973 - 4TET H68 168 4.170 0.072 2.955 - 4TET H69 169 3.750 0.157 2.905 - 4TET H70 170 4.036 -0.101 2.899 - 4TET H71 171 3.802 -0.045 2.717 - 4TET H72 172 3.883 -0.115 3.082 - 4TET H73 173 3.828 -0.212 2.942 - 4TET H74 174 3.745 -0.066 2.988 - 4TET H75 175 3.840 0.371 2.679 - 4TET H76 176 3.810 0.229 2.480 - 5CAP C89 177 3.148 1.260 2.464 - 5CAP O9 178 3.255 1.176 2.475 - 5CAP H77 179 3.105 1.247 2.363 - 5CAP H78 180 3.170 1.368 2.468 - 5CAP H79 181 3.071 1.236 2.537 - 6CAP C90 182 4.200 -0.061 2.428 - 6CAP C91 183 4.210 0.013 2.564 - 6CAP C92 184 4.191 0.165 2.543 - 6CAP C93 185 4.346 -0.012 2.626 - 6CAP O10 186 4.118 -0.045 2.662 - 6CAP C94 187 3.986 -0.027 2.639 - 6CAP O11 188 3.937 -0.002 2.532 - 6CAP H80 189 4.106 -0.034 2.379 - 6CAP H81 190 4.197 -0.168 2.440 - 6CAP H82 191 4.280 -0.027 2.360 - 6CAP H83 192 4.116 0.183 2.465 - 6CAP H84 193 4.287 0.213 2.525 - 6CAP H85 194 4.153 0.207 2.637 - 6CAP H86 195 4.366 0.045 2.717 - 6CAP H87 196 4.364 -0.117 2.652 - 6CAP H88 197 4.422 0.024 2.556 - 4.32316 4.32316 4.32316 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 141600.0 - 197 - 1TET C1 1 3.321 1.250 2.730 - 1TET O1 2 3.331 1.317 2.834 - 1TET C2 3 3.436 1.161 2.702 - 1TET C3 4 3.454 1.102 2.575 - 1TET C4 5 3.564 1.015 2.548 - 1TET C5 6 3.658 0.990 2.654 - 1TET C6 7 3.774 0.904 2.624 - 1TET C7 8 3.860 0.919 2.514 - 1TET C8 9 3.967 0.825 2.490 - 1TET C9 10 3.991 0.716 2.580 - 1TET O2 11 4.091 0.624 2.570 - 1TET C10 12 4.208 0.671 2.503 - 1TET C11 13 3.899 0.697 2.687 - 1TET C12 14 3.803 0.797 2.712 - 1TET C13 15 3.843 1.021 2.409 - 1TET C14 16 3.868 1.160 2.430 - 1TET C15 17 3.859 1.252 2.325 - 1TET C16 18 3.827 1.208 2.197 - 1TET C17 19 3.804 1.071 2.176 - 1TET C18 20 3.814 0.976 2.279 - 1TET C19 21 3.768 1.023 2.037 - 1TET N1 22 3.635 0.962 2.044 - 1TET C20 23 3.864 0.910 1.993 - 1TET C21 24 3.635 1.047 2.776 - 1TET C22 25 3.529 1.133 2.800 - 1TET H1 26 3.374 1.119 2.503 - 1TET H2 27 3.573 0.965 2.452 - 1TET H3 28 4.018 0.837 2.396 - 1TET H4 29 4.234 0.772 2.539 - 1TET H5 30 4.194 0.670 2.394 - 1TET H6 31 4.295 0.609 2.525 - 1TET H7 32 3.914 0.618 2.760 - 1TET H8 33 3.737 0.778 2.797 - 1TET H9 34 3.894 1.189 2.531 - 1TET H10 35 3.880 1.353 2.358 - 1TET H11 36 3.820 1.278 2.114 - 1TET H12 37 3.799 0.869 2.271 - 1TET H13 38 3.766 1.107 1.968 - 1TET H14 39 3.620 0.872 2.090 - 1TET H15 40 3.968 0.943 2.001 - 1TET H16 41 3.839 0.875 1.893 - 1TET H17 42 3.851 0.825 2.062 - 1TET H18 43 3.711 1.034 2.853 - 1TET H19 44 3.514 1.163 2.903 - 2TET C23 45 3.514 1.026 2.017 - 2TET O3 46 3.517 1.127 1.949 - 2TET C24 47 3.390 0.968 2.044 - 2TET C25 48 3.375 0.835 2.033 - 2TET C26 49 3.250 0.775 2.057 - 2TET C27 50 3.139 0.849 2.108 - 2TET C28 51 3.013 0.792 2.149 - 2TET C29 52 3.004 0.680 2.239 - 2TET C30 53 2.876 0.640 2.287 - 2TET C31 54 2.755 0.706 2.253 - 2TET O4 55 2.629 0.668 2.287 - 2TET C32 56 2.605 0.532 2.337 - 2TET C33 57 2.771 0.812 2.162 - 2TET C34 58 2.892 0.854 2.107 - 2TET C35 59 3.119 0.604 2.289 - 2TET C36 60 3.125 0.460 2.290 - 2TET C37 61 3.237 0.391 2.339 - 2TET C38 62 3.348 0.455 2.390 - 2TET C39 63 3.351 0.596 2.384 - 2TET C40 64 3.240 0.665 2.335 - 2TET C41 65 3.473 0.675 2.427 - 2TET N2 66 3.600 0.611 2.389 - 2TET C42 67 3.479 0.673 2.583 - 2TET C43 68 3.157 0.992 2.116 - 2TET C44 69 3.283 1.050 2.087 - 2TET H20 70 3.454 0.775 1.987 - 2TET H21 71 3.237 0.669 2.042 - 2TET H22 72 2.868 0.558 2.357 - 2TET H23 73 2.644 0.468 2.258 - 2TET H24 74 2.500 0.508 2.356 - 2TET H25 75 2.656 0.515 2.433 - 2TET H26 76 2.685 0.870 2.131 - 2TET H27 77 2.890 0.924 2.024 - 2TET H28 78 3.037 0.414 2.246 - 2TET H29 79 3.238 0.283 2.334 - 2TET H30 80 3.429 0.394 2.430 - 2TET H31 81 3.249 0.773 2.333 - 2TET H32 82 3.462 0.779 2.394 - 2TET H33 83 3.630 0.527 2.439 - 2TET H34 84 3.385 0.710 2.623 - 2TET H35 85 3.565 0.731 2.617 - 2TET H36 86 3.489 0.571 2.621 - 2TET H37 87 3.081 1.061 2.152 - 2TET H38 88 3.289 1.158 2.099 - 3TET C45 89 3.659 0.634 2.266 - 3TET O5 90 3.606 0.693 2.176 - 3TET C46 91 3.784 0.549 2.246 - 3TET C47 92 3.858 0.495 2.347 - 3TET C48 93 3.977 0.427 2.322 - 3TET C49 94 4.020 0.400 2.189 - 3TET C50 95 4.142 0.321 2.171 - 3TET C51 96 4.137 0.195 2.112 - 3TET C52 97 4.252 0.119 2.094 - 3TET C53 98 4.378 0.163 2.140 - 3TET O6 99 4.481 0.072 2.122 - 3TET C54 100 4.611 0.096 2.181 - 3TET C55 101 4.385 0.294 2.189 - 3TET C56 102 4.269 0.370 2.205 - 3TET C57 103 4.012 0.131 2.071 - 3TET C58 104 3.992 0.087 1.942 - 3TET C59 105 3.874 0.022 1.904 - 3TET C60 106 3.770 0.009 1.988 - 3TET C61 107 3.789 0.036 2.126 - 3TET C62 108 3.908 0.101 2.165 - 3TET C63 109 3.669 0.017 2.217 - 3TET N3 110 3.681 0.080 2.344 - 3TET C64 111 3.635 -0.131 2.244 - 3TET C65 112 3.939 0.446 2.082 - 3TET C66 113 3.821 0.515 2.113 - 3TET H39 114 3.836 0.523 2.449 - 3TET H40 115 4.040 0.396 2.405 - 3TET H41 116 4.241 0.017 2.059 - 3TET H42 117 4.662 0.182 2.136 - 3TET H43 118 4.678 0.012 2.164 - 3TET H44 119 4.606 0.111 2.289 - 3TET H45 120 4.484 0.325 2.223 - 3TET H46 121 4.278 0.467 2.253 - 3TET H47 122 4.066 0.103 1.864 - 3TET H48 123 3.861 -0.018 1.804 - 3TET H49 124 3.677 -0.035 1.955 - 3TET H50 125 3.930 0.140 2.263 - 3TET H51 126 3.577 0.050 2.166 - 3TET H52 127 3.770 0.060 2.392 - 3TET H53 128 3.626 -0.192 2.154 - 3TET H54 129 3.541 -0.145 2.298 - 3TET H55 130 3.718 -0.167 2.308 - 3TET H56 131 3.964 0.421 1.979 - 3TET H57 132 3.755 0.549 2.034 - 4TET C67 133 3.589 0.146 2.420 - 4TET O7 134 3.470 0.140 2.382 - 4TET C68 135 3.617 0.216 2.545 - 4TET C69 136 3.519 0.234 2.639 - 4TET C70 137 3.553 0.296 2.756 - 4TET C71 138 3.686 0.343 2.784 - 4TET C72 139 3.718 0.426 2.904 - 4TET C73 140 3.825 0.398 2.985 - 4TET C74 141 3.841 0.483 3.100 - 4TET C75 142 3.770 0.602 3.128 - 4TET O8 143 3.804 0.688 3.231 - 4TET C76 144 3.742 0.819 3.248 - 4TET C77 145 3.665 0.620 3.037 - 4TET C78 146 3.636 0.536 2.929 - 4TET C79 147 3.922 0.285 2.968 - 4TET C80 148 4.056 0.289 3.013 - 4TET C81 149 4.145 0.181 3.005 - 4TET C82 150 4.093 0.061 2.950 - 4TET C83 151 3.958 0.051 2.914 - 4TET C84 152 3.876 0.162 2.923 - 4TET C85 153 3.907 -0.073 2.841 - 4TET N4 154 3.867 -0.025 2.706 - 4TET C86 155 3.782 -0.138 2.897 - 4TET C87 156 3.780 0.338 2.684 - 4TET C88 157 3.751 0.270 2.564 - 4TET H58 158 3.419 0.196 2.633 - 4TET H59 159 3.478 0.298 2.835 - 4TET H60 160 3.911 0.459 3.180 - 4TET H61 161 3.734 0.865 3.149 - 4TET H62 162 3.797 0.886 3.315 - 4TET H63 163 3.641 0.804 3.284 - 4TET H64 164 3.596 0.703 3.037 - 4TET H65 165 3.561 0.550 2.853 - 4TET H66 166 4.089 0.385 3.051 - 4TET H67 167 4.248 0.184 3.038 - 4TET H68 168 4.167 -0.018 2.949 - 4TET H69 169 3.772 0.155 2.897 - 4TET H70 170 3.984 -0.150 2.840 - 4TET H71 171 3.769 -0.007 2.682 - 4TET H72 172 3.792 -0.167 3.003 - 4TET H73 173 3.754 -0.229 2.842 - 4TET H74 174 3.702 -0.064 2.884 - 4TET H75 175 3.874 0.390 2.698 - 4TET H76 176 3.817 0.260 2.478 - 5CAP C89 177 3.127 1.360 2.649 - 5CAP O9 178 3.240 1.277 2.622 - 5CAP H77 179 3.155 1.445 2.712 - 5CAP H78 180 3.049 1.305 2.703 - 5CAP H79 181 3.080 1.392 2.555 - 6CAP C90 182 4.148 -0.145 2.406 - 6CAP C91 183 4.186 -0.066 2.532 - 6CAP C92 184 4.235 0.070 2.488 - 6CAP C93 185 4.291 -0.148 2.614 - 6CAP O10 186 4.085 -0.055 2.631 - 6CAP C94 187 3.957 -0.025 2.602 - 6CAP O11 188 3.905 -0.008 2.491 - 6CAP H80 189 4.105 -0.239 2.442 - 6CAP H81 190 4.236 -0.172 2.347 - 6CAP H82 191 4.076 -0.089 2.346 - 6CAP H83 192 4.151 0.126 2.445 - 6CAP H84 193 4.321 0.071 2.420 - 6CAP H85 194 4.268 0.132 2.573 - 6CAP H86 195 4.253 -0.248 2.635 - 6CAP H87 196 4.383 -0.146 2.555 - 6CAP H88 197 4.308 -0.096 2.709 - 4.33831 4.33831 4.33831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 141800.0 - 197 - 1TET C1 1 3.646 1.674 2.379 - 1TET O1 2 3.622 1.785 2.417 - 1TET C2 3 3.746 1.596 2.450 - 1TET C3 4 3.761 1.463 2.417 - 1TET C4 5 3.833 1.374 2.487 - 1TET C5 6 3.910 1.418 2.595 - 1TET C6 7 4.014 1.327 2.650 - 1TET C7 8 3.986 1.194 2.686 - 1TET C8 9 4.082 1.116 2.752 - 1TET C9 10 4.213 1.164 2.754 - 1TET O2 11 4.306 1.078 2.814 - 1TET C10 12 4.442 1.104 2.786 - 1TET C11 13 4.240 1.298 2.715 - 1TET C12 14 4.143 1.377 2.665 - 1TET C13 15 3.856 1.124 2.667 - 1TET C14 16 3.745 1.189 2.717 - 1TET C15 17 3.617 1.135 2.697 - 1TET C16 18 3.597 1.008 2.638 - 1TET C17 19 3.716 0.940 2.600 - 1TET C18 20 3.845 0.999 2.615 - 1TET C19 21 3.700 0.800 2.547 - 1TET N1 22 3.590 0.777 2.450 - 1TET C20 23 3.691 0.711 2.675 - 1TET C21 24 3.900 1.553 2.634 - 1TET C22 25 3.813 1.638 2.566 - 1TET H1 26 3.710 1.423 2.330 - 1TET H2 27 3.846 1.274 2.446 - 1TET H3 28 4.067 1.014 2.787 - 1TET H4 29 4.504 1.018 2.816 - 1TET H5 30 4.461 1.198 2.837 - 1TET H6 31 4.457 1.128 2.681 - 1TET H7 32 4.334 1.350 2.726 - 1TET H8 33 4.168 1.480 2.640 - 1TET H9 34 3.742 1.288 2.760 - 1TET H10 35 3.532 1.189 2.737 - 1TET H11 36 3.499 0.963 2.631 - 1TET H12 37 3.938 0.951 2.583 - 1TET H13 38 3.797 0.770 2.508 - 1TET H14 39 3.508 0.731 2.490 - 1TET H15 40 3.785 0.726 2.727 - 1TET H16 41 3.677 0.603 2.656 - 1TET H17 42 3.614 0.739 2.747 - 1TET H18 43 3.952 1.586 2.723 - 1TET H19 44 3.810 1.738 2.609 - 2TET C23 45 3.603 0.774 2.314 - 2TET O3 46 3.711 0.814 2.267 - 2TET C24 47 3.488 0.746 2.226 - 2TET C25 48 3.353 0.772 2.266 - 2TET C26 49 3.247 0.727 2.189 - 2TET C27 50 3.264 0.672 2.059 - 2TET C28 51 3.151 0.628 1.969 - 2TET C29 52 3.043 0.550 2.013 - 2TET C30 53 2.938 0.517 1.927 - 2TET C31 54 2.944 0.548 1.788 - 2TET O4 55 2.850 0.504 1.694 - 2TET C32 56 2.734 0.428 1.744 - 2TET C33 57 3.060 0.623 1.742 - 2TET C34 58 3.159 0.660 1.833 - 2TET C35 59 3.025 0.513 2.156 - 2TET C36 60 2.902 0.532 2.216 - 2TET C37 61 2.887 0.489 2.343 - 2TET C38 62 2.978 0.411 2.408 - 2TET C39 63 3.094 0.376 2.343 - 2TET C40 64 3.121 0.430 2.222 - 2TET C41 65 3.194 0.297 2.422 - 2TET N2 66 3.323 0.307 2.363 - 2TET C42 67 3.140 0.156 2.439 - 2TET C43 68 3.394 0.650 2.016 - 2TET C44 69 3.505 0.682 2.095 - 2TET H20 70 3.335 0.818 2.363 - 2TET H21 71 3.144 0.744 2.223 - 2TET H22 72 2.846 0.469 1.963 - 2TET H23 73 2.684 0.473 1.829 - 2TET H24 74 2.762 0.330 1.783 - 2TET H25 75 2.652 0.420 1.671 - 2TET H26 76 3.073 0.652 1.639 - 2TET H27 77 3.239 0.728 1.803 - 2TET H28 78 2.823 0.577 2.158 - 2TET H29 79 2.798 0.516 2.398 - 2TET H30 80 2.964 0.368 2.508 - 2TET H31 81 3.217 0.414 2.174 - 2TET H32 82 3.199 0.335 2.524 - 2TET H33 83 3.334 0.270 2.270 - 2TET H34 84 3.208 0.094 2.496 - 2TET H35 85 3.127 0.115 2.338 - 2TET H36 86 3.044 0.161 2.493 - 2TET H37 87 3.406 0.602 1.920 - 2TET H38 88 3.607 0.654 2.070 - 3TET C45 89 3.424 0.389 2.408 - 3TET O5 90 3.420 0.473 2.498 - 3TET C46 91 3.544 0.398 2.328 - 3TET C47 92 3.663 0.450 2.376 - 3TET C48 93 3.781 0.465 2.303 - 3TET C49 94 3.776 0.424 2.170 - 3TET C50 95 3.891 0.458 2.083 - 3TET C51 96 3.942 0.362 1.999 - 3TET C52 97 4.041 0.391 1.906 - 3TET C53 98 4.085 0.521 1.892 - 3TET O6 99 4.176 0.559 1.797 - 3TET C54 100 4.271 0.462 1.742 - 3TET C55 101 4.034 0.620 1.975 - 3TET C56 102 3.935 0.587 2.073 - 3TET C57 103 3.902 0.223 2.002 - 3TET C58 104 3.881 0.156 1.880 - 3TET C59 105 3.847 0.017 1.870 - 3TET C60 106 3.844 -0.057 1.992 - 3TET C61 107 3.859 0.006 2.116 - 3TET C62 108 3.901 0.142 2.116 - 3TET C63 109 3.862 -0.075 2.246 - 3TET N3 110 3.845 -0.003 2.372 - 3TET C64 111 3.987 -0.164 2.248 - 3TET C65 112 3.657 0.377 2.112 - 3TET C66 113 3.545 0.353 2.195 - 3TET H39 114 3.679 0.480 2.479 - 3TET H40 115 3.874 0.493 2.349 - 3TET H41 116 4.088 0.307 1.855 - 3TET H42 117 4.328 0.504 1.658 - 3TET H43 118 4.227 0.368 1.710 - 3TET H44 119 4.349 0.440 1.816 - 3TET H45 120 4.052 0.725 1.953 - 3TET H46 121 3.886 0.665 2.130 - 3TET H47 122 3.884 0.216 1.789 - 3TET H48 123 3.833 -0.029 1.773 - 3TET H49 124 3.819 -0.162 1.988 - 3TET H50 125 3.916 0.198 2.209 - 3TET H51 126 3.784 -0.151 2.239 - 3TET H52 127 3.930 0.006 2.427 - 3TET H53 128 3.994 -0.215 2.152 - 3TET H54 129 3.990 -0.240 2.327 - 3TET H55 130 4.072 -0.096 2.258 - 3TET H56 131 3.656 0.344 2.008 - 3TET H57 132 3.459 0.313 2.142 - 4TET C67 133 3.721 0.049 2.406 - 4TET O7 134 3.631 0.044 2.328 - 4TET C68 135 3.706 0.116 2.536 - 4TET C69 136 3.578 0.138 2.587 - 4TET C70 137 3.564 0.203 2.706 - 4TET C71 138 3.673 0.255 2.775 - 4TET C72 139 3.652 0.329 2.895 - 4TET C73 140 3.739 0.319 3.004 - 4TET C74 141 3.718 0.401 3.110 - 4TET C75 142 3.616 0.494 3.120 - 4TET O8 143 3.598 0.572 3.236 - 4TET C76 144 3.479 0.544 3.311 - 4TET C77 145 3.535 0.511 3.009 - 4TET C78 146 3.552 0.438 2.896 - 4TET C79 147 3.847 0.217 3.013 - 4TET C80 148 3.968 0.262 3.061 - 4TET C81 149 4.083 0.185 3.046 - 4TET C82 150 4.071 0.061 2.992 - 4TET C83 151 3.947 0.008 2.957 - 4TET C84 152 3.835 0.087 2.969 - 4TET C85 153 3.938 -0.129 2.901 - 4TET N4 154 3.937 -0.108 2.757 - 4TET C86 155 3.806 -0.201 2.934 - 4TET C87 156 3.798 0.248 2.720 - 4TET C88 157 3.819 0.168 2.603 - 4TET H58 158 3.490 0.099 2.538 - 4TET H59 159 3.464 0.207 2.749 - 4TET H60 160 3.783 0.393 3.197 - 4TET H61 161 3.477 0.617 3.392 - 4TET H62 162 3.493 0.446 3.358 - 4TET H63 163 3.389 0.554 3.250 - 4TET H64 164 3.466 0.596 3.007 - 4TET H65 165 3.494 0.447 2.805 - 4TET H66 166 3.984 0.358 3.109 - 4TET H67 167 4.176 0.231 3.077 - 4TET H68 168 4.160 0.001 2.973 - 4TET H69 169 3.739 0.049 2.937 - 4TET H70 170 4.032 -0.179 2.927 - 4TET H71 171 3.868 -0.047 2.712 - 4TET H72 172 3.796 -0.218 3.041 - 4TET H73 173 3.799 -0.301 2.890 - 4TET H74 174 3.716 -0.156 2.893 - 4TET H75 175 3.881 0.300 2.768 - 4TET H76 176 3.920 0.158 2.564 - 5CAP C89 177 3.475 1.685 2.217 - 5CAP O9 178 3.582 1.613 2.272 - 5CAP H77 179 3.390 1.681 2.284 - 5CAP H78 180 3.446 1.647 2.118 - 5CAP H79 181 3.498 1.790 2.198 - 6CAP C90 182 4.385 -0.213 2.766 - 6CAP C91 183 4.292 -0.147 2.668 - 6CAP C92 184 4.298 -0.214 2.530 - 6CAP C93 185 4.326 0.005 2.646 - 6CAP O10 186 4.161 -0.174 2.729 - 6CAP C94 187 4.051 -0.110 2.681 - 6CAP O11 188 4.037 -0.057 2.571 - 6CAP H80 189 4.488 -0.191 2.736 - 6CAP H81 190 4.369 -0.321 2.771 - 6CAP H82 191 4.367 -0.173 2.866 - 6CAP H83 192 4.241 -0.157 2.456 - 6CAP H84 193 4.257 -0.315 2.538 - 6CAP H85 194 4.402 -0.219 2.498 - 6CAP H86 195 4.419 0.012 2.588 - 6CAP H87 196 4.253 0.062 2.586 - 6CAP H88 197 4.333 0.049 2.746 - 4.32570 4.32570 4.32570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142000.0 - 197 - 1TET C1 1 4.299 0.946 2.565 - 1TET O1 2 4.354 0.893 2.660 - 1TET C2 3 4.183 1.036 2.587 - 1TET C3 4 4.159 1.149 2.503 - 1TET C4 5 4.056 1.235 2.524 - 1TET C5 6 3.974 1.218 2.635 - 1TET C6 7 3.857 1.309 2.654 - 1TET C7 8 3.725 1.265 2.665 - 1TET C8 9 3.624 1.361 2.683 - 1TET C9 10 3.649 1.501 2.672 - 1TET O2 11 3.544 1.592 2.685 - 1TET C10 12 3.530 1.685 2.572 - 1TET C11 13 3.784 1.544 2.655 - 1TET C12 14 3.890 1.452 2.645 - 1TET C13 15 3.686 1.122 2.669 - 1TET C14 16 3.600 1.070 2.766 - 1TET C15 17 3.561 0.937 2.765 - 1TET C16 18 3.612 0.849 2.673 - 1TET C17 19 3.702 0.895 2.575 - 1TET C18 20 3.735 1.031 2.572 - 1TET C19 21 3.764 0.805 2.476 - 1TET N1 22 3.661 0.748 2.390 - 1TET C20 23 3.853 0.699 2.537 - 1TET C21 24 3.997 1.114 2.726 - 1TET C22 25 4.102 1.024 2.701 - 1TET H1 26 4.224 1.162 2.417 - 1TET H2 27 4.031 1.315 2.453 - 1TET H3 28 3.524 1.323 2.702 - 1TET H4 29 3.433 1.735 2.582 - 1TET H5 30 3.530 1.634 2.476 - 1TET H6 31 3.608 1.762 2.569 - 1TET H7 32 3.803 1.649 2.638 - 1TET H8 33 3.993 1.483 2.626 - 1TET H9 34 3.565 1.132 2.848 - 1TET H10 35 3.493 0.908 2.846 - 1TET H11 36 3.592 0.742 2.673 - 1TET H12 37 3.799 1.072 2.494 - 1TET H13 38 3.837 0.855 2.413 - 1TET H14 39 3.573 0.726 2.436 - 1TET H15 40 3.908 0.636 2.467 - 1TET H16 41 3.789 0.632 2.597 - 1TET H17 42 3.926 0.743 2.606 - 1TET H18 43 3.927 1.104 2.809 - 1TET H19 44 4.124 0.948 2.776 - 2TET C23 45 3.662 0.735 2.252 - 2TET O3 46 3.761 0.778 2.194 - 2TET C24 47 3.542 0.698 2.181 - 2TET C25 48 3.411 0.727 2.229 - 2TET C26 49 3.301 0.686 2.148 - 2TET C27 50 3.311 0.612 2.030 - 2TET C28 51 3.199 0.576 1.945 - 2TET C29 52 3.088 0.503 1.982 - 2TET C30 53 2.993 0.470 1.881 - 2TET C31 54 3.016 0.507 1.751 - 2TET O4 55 2.926 0.461 1.657 - 2TET C32 56 2.940 0.495 1.521 - 2TET C33 57 3.129 0.576 1.720 - 2TET C34 58 3.219 0.612 1.817 - 2TET C35 59 3.060 0.463 2.123 - 2TET C36 60 2.933 0.497 2.173 - 2TET C37 61 2.899 0.464 2.310 - 2TET C38 62 2.987 0.380 2.377 - 2TET C39 63 3.115 0.350 2.326 - 2TET C40 64 3.155 0.390 2.196 - 2TET C41 65 3.205 0.259 2.406 - 2TET N2 66 3.339 0.262 2.344 - 2TET C42 67 3.154 0.119 2.416 - 2TET C43 68 3.447 0.587 1.987 - 2TET C44 69 3.552 0.628 2.057 - 2TET H20 70 3.389 0.788 2.315 - 2TET H21 71 3.201 0.714 2.181 - 2TET H22 72 2.900 0.419 1.907 - 2TET H23 73 2.907 0.598 1.500 - 2TET H24 74 2.867 0.433 1.469 - 2TET H25 75 3.034 0.480 1.467 - 2TET H26 76 3.159 0.597 1.618 - 2TET H27 77 3.313 0.657 1.787 - 2TET H28 78 2.868 0.554 2.110 - 2TET H29 79 2.802 0.499 2.342 - 2TET H30 80 2.970 0.345 2.479 - 2TET H31 81 3.247 0.356 2.149 - 2TET H32 82 3.219 0.302 2.506 - 2TET H33 83 3.360 0.197 2.268 - 2TET H34 84 3.216 0.066 2.487 - 2TET H35 85 3.165 0.070 2.318 - 2TET H36 86 3.050 0.113 2.447 - 2TET H37 87 3.467 0.531 1.896 - 2TET H38 88 3.650 0.609 2.015 - 3TET C45 89 3.442 0.346 2.383 - 3TET O5 90 3.428 0.432 2.469 - 3TET C46 91 3.558 0.342 2.294 - 3TET C47 92 3.672 0.423 2.331 - 3TET C48 93 3.783 0.430 2.243 - 3TET C49 94 3.785 0.371 2.120 - 3TET C50 95 3.902 0.381 2.033 - 3TET C51 96 3.970 0.269 1.976 - 3TET C52 97 4.074 0.298 1.886 - 3TET C53 98 4.108 0.426 1.848 - 3TET O6 99 4.218 0.435 1.763 - 3TET C54 100 4.282 0.560 1.749 - 3TET C55 101 4.038 0.532 1.902 - 3TET C56 102 3.934 0.510 1.991 - 3TET C57 103 3.944 0.124 2.011 - 3TET C58 104 3.948 0.026 1.919 - 3TET C59 105 3.930 -0.109 1.948 - 3TET C60 106 3.902 -0.152 2.082 - 3TET C61 107 3.894 -0.050 2.183 - 3TET C62 108 3.923 0.087 2.147 - 3TET C63 109 3.871 -0.094 2.329 - 3TET N3 110 3.847 0.023 2.417 - 3TET C64 111 3.994 -0.170 2.382 - 3TET C65 112 3.672 0.296 2.086 - 3TET C66 113 3.564 0.273 2.175 - 3TET H39 114 3.677 0.485 2.419 - 3TET H40 115 3.868 0.492 2.267 - 3TET H41 116 4.132 0.214 1.846 - 3TET H42 117 4.222 0.627 1.687 - 3TET H43 118 4.383 0.559 1.707 - 3TET H44 119 4.279 0.613 1.845 - 3TET H45 120 4.059 0.633 1.867 - 3TET H46 121 3.867 0.590 2.022 - 3TET H47 122 3.959 0.055 1.815 - 3TET H48 123 3.939 -0.178 1.865 - 3TET H49 124 3.887 -0.256 2.109 - 3TET H50 125 3.918 0.158 2.229 - 3TET H51 126 3.785 -0.161 2.330 - 3TET H52 127 3.926 0.055 2.474 - 3TET H53 128 4.086 -0.113 2.396 - 3TET H54 129 4.019 -0.248 2.309 - 3TET H55 130 3.975 -0.216 2.480 - 3TET H56 131 3.674 0.245 1.989 - 3TET H57 132 3.489 0.202 2.140 - 4TET C67 133 3.721 0.059 2.454 - 4TET O7 134 3.624 0.009 2.398 - 4TET C68 135 3.696 0.155 2.570 - 4TET C69 136 3.572 0.150 2.633 - 4TET C70 137 3.534 0.242 2.731 - 4TET C71 138 3.621 0.345 2.774 - 4TET C72 139 3.581 0.443 2.870 - 4TET C73 140 3.656 0.473 2.983 - 4TET C74 141 3.607 0.584 3.060 - 4TET C75 142 3.491 0.658 3.019 - 4TET O8 143 3.453 0.757 3.101 - 4TET C76 144 3.317 0.802 3.107 - 4TET C77 145 3.419 0.614 2.910 - 4TET C78 146 3.467 0.514 2.827 - 4TET C79 147 3.775 0.406 3.026 - 4TET C80 148 3.888 0.471 3.077 - 4TET C81 149 4.002 0.397 3.110 - 4TET C82 150 4.006 0.261 3.094 - 4TET C83 151 3.892 0.186 3.051 - 4TET C84 152 3.782 0.261 3.020 - 4TET C85 153 3.887 0.042 3.022 - 4TET N4 154 3.880 0.016 2.875 - 4TET C86 155 3.768 -0.036 3.078 - 4TET C87 156 3.746 0.350 2.709 - 4TET C88 157 3.787 0.254 2.614 - 4TET H58 158 3.494 0.081 2.605 - 4TET H59 159 3.438 0.237 2.780 - 4TET H60 160 3.660 0.616 3.148 - 4TET H61 161 3.245 0.720 3.101 - 4TET H62 162 3.298 0.881 3.033 - 4TET H63 163 3.310 0.852 3.204 - 4TET H64 164 3.334 0.668 2.869 - 4TET H65 165 3.409 0.486 2.741 - 4TET H66 166 3.883 0.580 3.081 - 4TET H67 167 4.093 0.448 3.139 - 4TET H68 168 4.096 0.202 3.111 - 4TET H69 169 3.692 0.209 2.986 - 4TET H70 170 3.977 -0.010 3.061 - 4TET H71 171 3.789 0.016 2.828 - 4TET H72 172 3.786 -0.144 3.087 - 4TET H73 173 3.675 -0.031 3.020 - 4TET H74 174 3.743 0.004 3.177 - 4TET H75 175 3.819 0.428 2.725 - 4TET H76 176 3.886 0.250 2.570 - 5CAP C89 177 4.419 0.808 2.402 - 5CAP O9 178 4.336 0.923 2.434 - 5CAP H77 179 4.472 0.829 2.310 - 5CAP H78 180 4.358 0.716 2.397 - 5CAP H79 181 4.498 0.786 2.474 - 6CAP C90 182 4.330 0.121 2.857 - 6CAP C91 183 4.220 0.079 2.762 - 6CAP C92 184 4.270 -0.031 2.669 - 6CAP C93 185 4.183 0.206 2.675 - 6CAP O10 186 4.115 0.036 2.846 - 6CAP C94 187 3.985 0.016 2.794 - 6CAP O11 188 3.956 -0.006 2.679 - 6CAP H80 189 4.347 0.052 2.941 - 6CAP H81 190 4.304 0.212 2.912 - 6CAP H82 191 4.429 0.128 2.809 - 6CAP H83 192 4.372 -0.012 2.634 - 6CAP H84 193 4.210 -0.038 2.578 - 6CAP H85 194 4.280 -0.129 2.718 - 6CAP H86 195 4.103 0.177 2.607 - 6CAP H87 196 4.146 0.286 2.739 - 6CAP H88 197 4.268 0.243 2.616 - 4.32244 4.32244 4.32244 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142200.0 - 197 - 1TET C1 1 3.385 1.012 2.909 - 1TET O1 2 3.389 1.003 3.034 - 1TET C2 3 3.509 0.981 2.844 - 1TET C3 4 3.509 0.937 2.708 - 1TET C4 5 3.625 0.895 2.642 - 1TET C5 6 3.754 0.894 2.705 - 1TET C6 7 3.875 0.845 2.645 - 1TET C7 8 3.921 0.886 2.514 - 1TET C8 9 4.041 0.826 2.470 - 1TET C9 10 4.104 0.727 2.531 - 1TET O2 11 4.217 0.676 2.478 - 1TET C10 12 4.328 0.638 2.563 - 1TET C11 13 4.063 0.694 2.660 - 1TET C12 14 3.953 0.749 2.719 - 1TET C13 15 3.853 0.982 2.427 - 1TET C14 16 3.814 1.113 2.472 - 1TET C15 17 3.757 1.204 2.384 - 1TET C16 18 3.739 1.170 2.248 - 1TET C17 19 3.780 1.040 2.197 - 1TET C18 20 3.836 0.954 2.291 - 1TET C19 21 3.766 1.008 2.049 - 1TET N1 22 3.632 0.951 2.027 - 1TET C20 23 3.878 0.917 1.996 - 1TET C21 24 3.754 0.938 2.841 - 1TET C22 25 3.634 0.974 2.906 - 1TET H1 26 3.413 0.947 2.659 - 1TET H2 27 3.619 0.866 2.537 - 1TET H3 28 4.083 0.858 2.375 - 1TET H4 29 4.423 0.639 2.508 - 1TET H5 30 4.309 0.534 2.595 - 1TET H6 31 4.347 0.703 2.649 - 1TET H7 32 4.104 0.612 2.717 - 1TET H8 33 3.913 0.709 2.812 - 1TET H9 34 3.824 1.132 2.579 - 1TET H10 35 3.720 1.299 2.422 - 1TET H11 36 3.699 1.239 2.175 - 1TET H12 37 3.872 0.857 2.256 - 1TET H13 38 3.779 1.103 1.996 - 1TET H14 39 3.613 0.880 2.097 - 1TET H15 40 3.872 0.901 1.888 - 1TET H16 41 3.876 0.818 2.043 - 1TET H17 42 3.970 0.972 2.017 - 1TET H18 43 3.845 0.947 2.900 - 1TET H19 44 3.639 0.989 3.013 - 2TET C23 45 3.518 1.015 1.985 - 2TET O3 46 3.529 1.127 1.954 - 2TET C24 47 3.387 0.940 2.001 - 2TET C25 48 3.386 0.800 2.007 - 2TET C26 49 3.268 0.735 2.023 - 2TET C27 50 3.146 0.802 2.043 - 2TET C28 51 3.021 0.731 2.072 - 2TET C29 52 2.999 0.621 2.163 - 2TET C30 53 2.871 0.559 2.174 - 2TET C31 54 2.770 0.604 2.088 - 2TET O4 55 2.650 0.558 2.091 - 2TET C32 56 2.634 0.425 2.042 - 2TET C33 57 2.796 0.718 2.007 - 2TET C34 58 2.914 0.779 1.995 - 2TET C35 59 3.110 0.561 2.243 - 2TET C36 60 3.129 0.416 2.245 - 2TET C37 61 3.237 0.353 2.308 - 2TET C38 62 3.329 0.429 2.381 - 2TET C39 63 3.306 0.568 2.396 - 2TET C40 64 3.200 0.632 2.323 - 2TET C41 65 3.409 0.649 2.473 - 2TET N2 66 3.545 0.606 2.441 - 2TET C42 67 3.400 0.632 2.618 - 2TET C43 68 3.142 0.943 2.022 - 2TET C44 69 3.265 1.010 2.006 - 2TET H20 70 3.475 0.738 2.006 - 2TET H21 71 3.270 0.626 2.024 - 2TET H22 72 2.853 0.481 2.248 - 2TET H23 73 2.659 0.418 1.936 - 2TET H24 74 2.531 0.393 2.053 - 2TET H25 75 2.695 0.351 2.095 - 2TET H26 76 2.714 0.757 1.946 - 2TET H27 77 2.930 0.848 1.912 - 2TET H28 78 3.053 0.350 2.206 - 2TET H29 79 3.250 0.246 2.301 - 2TET H30 80 3.411 0.374 2.426 - 2TET H31 81 3.194 0.740 2.320 - 2TET H32 82 3.402 0.753 2.440 - 2TET H33 83 3.587 0.530 2.496 - 2TET H34 84 3.316 0.692 2.656 - 2TET H35 85 3.495 0.654 2.667 - 2TET H36 86 3.373 0.528 2.640 - 2TET H37 87 3.052 1.001 2.034 - 2TET H38 88 3.269 1.117 1.989 - 3TET C45 89 3.609 0.639 2.320 - 3TET O5 90 3.562 0.722 2.237 - 3TET C46 91 3.725 0.566 2.275 - 3TET C47 92 3.830 0.540 2.365 - 3TET C48 93 3.949 0.468 2.333 - 3TET C49 94 3.969 0.421 2.205 - 3TET C50 95 4.085 0.348 2.169 - 3TET C51 96 4.067 0.228 2.094 - 3TET C52 97 4.182 0.164 2.040 - 3TET C53 98 4.310 0.222 2.059 - 3TET O6 99 4.427 0.168 2.009 - 3TET C54 100 4.407 0.052 1.938 - 3TET C55 101 4.325 0.334 2.142 - 3TET C56 102 4.215 0.393 2.198 - 3TET C57 103 3.947 0.153 2.072 - 3TET C58 104 3.909 0.121 1.936 - 3TET C59 105 3.793 0.043 1.914 - 3TET C60 106 3.706 0.001 2.016 - 3TET C61 107 3.744 0.033 2.147 - 3TET C62 108 3.863 0.105 2.176 - 3TET C63 109 3.651 0.004 2.263 - 3TET N3 110 3.674 0.089 2.378 - 3TET C64 111 3.674 -0.131 2.309 - 3TET C65 112 3.862 0.446 2.112 - 3TET C66 113 3.752 0.522 2.143 - 3TET H39 114 3.822 0.576 2.467 - 3TET H40 115 4.017 0.441 2.413 - 3TET H41 116 4.171 0.077 1.978 - 3TET H42 117 4.506 0.019 1.908 - 3TET H43 118 4.344 0.069 1.850 - 3TET H44 119 4.365 -0.028 2.000 - 3TET H45 120 4.422 0.377 2.168 - 3TET H46 121 4.237 0.479 2.261 - 3TET H47 122 3.963 0.149 1.846 - 3TET H48 123 3.767 0.014 1.813 - 3TET H49 124 3.621 -0.063 1.995 - 3TET H50 125 3.894 0.119 2.279 - 3TET H51 126 3.548 0.025 2.233 - 3TET H52 127 3.769 0.090 2.415 - 3TET H53 128 3.600 -0.148 2.387 - 3TET H54 129 3.776 -0.149 2.348 - 3TET H55 130 3.650 -0.198 2.227 - 3TET H56 131 3.868 0.417 2.008 - 3TET H57 132 3.681 0.545 2.065 - 4TET C67 133 3.571 0.131 2.463 - 4TET O7 134 3.455 0.094 2.437 - 4TET C68 135 3.599 0.228 2.574 - 4TET C69 136 3.506 0.247 2.678 - 4TET C70 137 3.545 0.325 2.790 - 4TET C71 138 3.664 0.400 2.791 - 4TET C72 139 3.697 0.485 2.903 - 4TET C73 140 3.822 0.491 2.971 - 4TET C74 141 3.833 0.578 3.084 - 4TET C75 142 3.731 0.667 3.119 - 4TET O8 143 3.774 0.761 3.209 - 4TET C76 144 3.668 0.837 3.274 - 4TET C77 145 3.611 0.662 3.050 - 4TET C78 146 3.596 0.565 2.942 - 4TET C79 147 3.935 0.407 2.936 - 4TET C80 148 4.069 0.452 2.937 - 4TET C81 149 4.176 0.364 2.920 - 4TET C82 150 4.143 0.225 2.910 - 4TET C83 151 4.013 0.177 2.905 - 4TET C84 152 3.910 0.270 2.933 - 4TET C85 153 3.987 0.037 2.876 - 4TET N4 154 3.928 0.024 2.745 - 4TET C86 155 3.898 -0.030 2.977 - 4TET C87 156 3.745 0.392 2.676 - 4TET C88 157 3.719 0.304 2.569 - 4TET H58 158 3.406 0.205 2.674 - 4TET H59 159 3.474 0.321 2.872 - 4TET H60 160 3.924 0.579 3.143 - 4TET H61 161 3.605 0.897 3.207 - 4TET H62 162 3.715 0.914 3.334 - 4TET H63 163 3.601 0.779 3.339 - 4TET H64 164 3.533 0.724 3.091 - 4TET H65 165 3.497 0.549 2.900 - 4TET H66 166 4.091 0.558 2.944 - 4TET H67 167 4.282 0.383 2.905 - 4TET H68 168 4.231 0.162 2.900 - 4TET H69 169 3.807 0.240 2.952 - 4TET H70 170 4.082 -0.015 2.889 - 4TET H71 171 3.826 0.038 2.743 - 4TET H72 172 3.940 -0.021 3.077 - 4TET H73 173 3.891 -0.136 2.953 - 4TET H74 174 3.794 0.004 2.976 - 4TET H75 175 3.837 0.447 2.657 - 4TET H76 176 3.794 0.295 2.492 - 5CAP C89 177 3.171 1.116 2.910 - 5CAP O9 178 3.282 1.063 2.838 - 5CAP H77 179 3.089 1.119 2.836 - 5CAP H78 180 3.186 1.215 2.953 - 5CAP H79 181 3.137 1.056 2.995 - 6CAP C90 182 4.189 0.021 2.389 - 6CAP C91 183 4.220 0.073 2.533 - 6CAP C92 184 4.196 0.225 2.525 - 6CAP C93 185 4.365 0.051 2.573 - 6CAP O10 186 4.142 0.016 2.640 - 6CAP C94 187 4.005 0.028 2.634 - 6CAP O11 188 3.934 0.026 2.536 - 6CAP H80 189 4.090 0.055 2.361 - 6CAP H81 190 4.192 -0.088 2.382 - 6CAP H82 191 4.271 0.056 2.324 - 6CAP H83 192 4.216 0.279 2.619 - 6CAP H84 193 4.090 0.242 2.504 - 6CAP H85 194 4.250 0.267 2.440 - 6CAP H86 195 4.392 -0.055 2.559 - 6CAP H87 196 4.427 0.117 2.513 - 6CAP H88 197 4.380 0.083 2.677 - 4.31375 4.31375 4.31375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142600.0 - 197 - 1TET C1 1 3.329 1.083 2.754 - 1TET O1 2 3.317 1.127 2.868 - 1TET C2 3 3.462 1.031 2.706 - 1TET C3 4 3.485 0.980 2.574 - 1TET C4 5 3.606 0.923 2.532 - 1TET C5 6 3.717 0.919 2.625 - 1TET C6 7 3.846 0.858 2.591 - 1TET C7 8 3.912 0.883 2.466 - 1TET C8 9 4.035 0.825 2.442 - 1TET C9 10 4.094 0.734 2.532 - 1TET O2 11 4.213 0.680 2.495 - 1TET C10 12 4.306 0.639 2.598 - 1TET C11 13 4.021 0.703 2.643 - 1TET C12 14 3.909 0.769 2.682 - 1TET C13 15 3.864 0.991 2.378 - 1TET C14 16 3.846 1.129 2.414 - 1TET C15 17 3.787 1.221 2.325 - 1TET C16 18 3.748 1.182 2.199 - 1TET C17 19 3.766 1.045 2.155 - 1TET C18 20 3.824 0.954 2.247 - 1TET C19 21 3.727 1.001 2.017 - 1TET N1 22 3.600 0.932 2.016 - 1TET C20 23 3.828 0.918 1.948 - 1TET C21 24 3.697 0.969 2.750 - 1TET C22 25 3.573 1.024 2.793 - 1TET H1 26 3.407 0.987 2.499 - 1TET H2 27 3.613 0.885 2.431 - 1TET H3 28 4.081 0.866 2.352 - 1TET H4 29 4.262 0.570 2.670 - 1TET H5 30 4.345 0.726 2.652 - 1TET H6 31 4.386 0.585 2.548 - 1TET H7 32 4.064 0.627 2.708 - 1TET H8 33 3.862 0.750 2.778 - 1TET H9 34 3.872 1.158 2.516 - 1TET H10 35 3.767 1.324 2.352 - 1TET H11 36 3.695 1.256 2.141 - 1TET H12 37 3.839 0.848 2.230 - 1TET H13 38 3.714 1.088 1.953 - 1TET H14 39 3.600 0.847 2.073 - 1TET H15 40 3.796 0.879 1.851 - 1TET H16 41 3.858 0.835 2.014 - 1TET H17 42 3.919 0.975 1.925 - 1TET H18 43 3.778 0.967 2.823 - 1TET H19 44 3.573 1.060 2.894 - 2TET C23 45 3.476 0.987 1.985 - 2TET O3 46 3.471 1.101 1.939 - 2TET C24 47 3.355 0.913 2.016 - 2TET C25 48 3.344 0.774 1.984 - 2TET C26 49 3.220 0.705 2.010 - 2TET C27 50 3.113 0.773 2.069 - 2TET C28 51 2.989 0.711 2.097 - 2TET C29 52 2.983 0.595 2.175 - 2TET C30 53 2.862 0.525 2.196 - 2TET C31 54 2.738 0.576 2.151 - 2TET O4 55 2.626 0.497 2.185 - 2TET C32 56 2.495 0.564 2.180 - 2TET C33 57 2.745 0.699 2.078 - 2TET C34 58 2.868 0.769 2.047 - 2TET C35 59 3.102 0.533 2.234 - 2TET C36 60 3.126 0.397 2.219 - 2TET C37 61 3.241 0.345 2.271 - 2TET C38 62 3.333 0.427 2.342 - 2TET C39 63 3.312 0.567 2.366 - 2TET C40 64 3.195 0.615 2.309 - 2TET C41 65 3.412 0.653 2.450 - 2TET N2 66 3.545 0.613 2.412 - 2TET C42 67 3.384 0.636 2.601 - 2TET C43 68 3.128 0.902 2.100 - 2TET C44 69 3.243 0.971 2.074 - 2TET H20 70 3.429 0.720 1.943 - 2TET H21 71 3.208 0.601 1.983 - 2TET H22 72 2.859 0.433 2.255 - 2TET H23 73 2.421 0.489 2.208 - 2TET H24 74 2.473 0.592 2.076 - 2TET H25 75 2.490 0.651 2.246 - 2TET H26 76 2.654 0.744 2.040 - 2TET H27 77 2.867 0.867 2.000 - 2TET H28 78 3.055 0.327 2.175 - 2TET H29 79 3.259 0.238 2.273 - 2TET H30 80 3.417 0.382 2.394 - 2TET H31 81 3.178 0.722 2.321 - 2TET H32 82 3.398 0.758 2.422 - 2TET H33 83 3.584 0.532 2.461 - 2TET H34 84 3.284 0.667 2.633 - 2TET H35 85 3.461 0.696 2.650 - 2TET H36 86 3.385 0.530 2.629 - 2TET H37 87 3.048 0.945 2.159 - 2TET H38 88 3.246 1.071 2.116 - 3TET C45 89 3.607 0.651 2.298 - 3TET O5 90 3.564 0.743 2.229 - 3TET C46 91 3.735 0.583 2.256 - 3TET C47 92 3.833 0.548 2.349 - 3TET C48 93 3.943 0.492 2.295 - 3TET C49 94 3.970 0.472 2.161 - 3TET C50 95 4.097 0.408 2.115 - 3TET C51 96 4.105 0.282 2.050 - 3TET C52 97 4.233 0.248 1.992 - 3TET C53 98 4.345 0.322 2.004 - 3TET O6 99 4.457 0.271 1.948 - 3TET C54 100 4.582 0.347 1.959 - 3TET C55 101 4.335 0.436 2.084 - 3TET C56 102 4.211 0.484 2.135 - 3TET C57 103 3.987 0.199 2.042 - 3TET C58 104 3.932 0.166 1.915 - 3TET C59 105 3.819 0.080 1.912 - 3TET C60 106 3.760 0.028 2.028 - 3TET C61 107 3.803 0.074 2.154 - 3TET C62 108 3.917 0.157 2.162 - 3TET C63 109 3.743 0.017 2.280 - 3TET N3 110 3.763 0.105 2.393 - 3TET C64 111 3.816 -0.110 2.310 - 3TET C65 112 3.874 0.504 2.070 - 3TET C66 113 3.751 0.563 2.117 - 3TET H39 114 3.831 0.569 2.455 - 3TET H40 115 4.023 0.477 2.368 - 3TET H41 116 4.233 0.156 1.934 - 3TET H42 117 4.627 0.338 2.059 - 3TET H43 118 4.557 0.452 1.943 - 3TET H44 119 4.662 0.316 1.892 - 3TET H45 120 4.428 0.487 2.111 - 3TET H46 121 4.215 0.580 2.183 - 3TET H47 122 3.985 0.198 1.825 - 3TET H48 123 3.769 0.057 1.818 - 3TET H49 124 3.678 -0.044 2.022 - 3TET H50 125 3.964 0.187 2.255 - 3TET H51 126 3.636 0.000 2.268 - 3TET H52 127 3.851 0.112 2.445 - 3TET H53 128 3.923 -0.089 2.308 - 3TET H54 129 3.785 -0.197 2.252 - 3TET H55 130 3.795 -0.146 2.411 - 3TET H56 131 3.888 0.492 1.962 - 3TET H57 132 3.675 0.598 2.050 - 4TET C67 133 3.658 0.174 2.445 - 4TET O7 134 3.547 0.181 2.388 - 4TET C68 135 3.666 0.258 2.566 - 4TET C69 136 3.558 0.280 2.656 - 4TET C70 137 3.571 0.357 2.774 - 4TET C71 138 3.695 0.431 2.791 - 4TET C72 139 3.709 0.529 2.914 - 4TET C73 140 3.813 0.518 3.013 - 4TET C74 141 3.818 0.614 3.116 - 4TET C75 142 3.724 0.711 3.115 - 4TET O8 143 3.722 0.801 3.216 - 4TET C76 144 3.774 0.762 3.350 - 4TET C77 145 3.625 0.722 3.020 - 4TET C78 146 3.620 0.635 2.917 - 4TET C79 147 3.925 0.419 3.001 - 4TET C80 148 4.059 0.467 3.014 - 4TET C81 149 4.167 0.376 3.005 - 4TET C82 150 4.142 0.241 2.978 - 4TET C83 151 4.010 0.192 2.963 - 4TET C84 152 3.906 0.279 2.974 - 4TET C85 153 3.991 0.046 2.927 - 4TET N4 154 3.929 0.033 2.791 - 4TET C86 155 3.907 -0.025 3.028 - 4TET C87 156 3.802 0.407 2.695 - 4TET C88 157 3.787 0.320 2.595 - 4TET H58 158 3.463 0.229 2.641 - 4TET H59 159 3.492 0.362 2.847 - 4TET H60 160 3.892 0.607 3.194 - 4TET H61 161 3.761 0.841 3.425 - 4TET H62 162 3.883 0.753 3.340 - 4TET H63 163 3.724 0.669 3.379 - 4TET H64 164 3.557 0.805 3.005 - 4TET H65 165 3.543 0.654 2.844 - 4TET H66 166 4.069 0.575 3.015 - 4TET H67 167 4.268 0.413 3.007 - 4TET H68 168 4.225 0.171 2.969 - 4TET H69 169 3.805 0.241 2.962 - 4TET H70 170 4.090 -0.001 2.920 - 4TET H71 171 3.887 0.121 2.761 - 4TET H72 172 3.804 0.016 3.027 - 4TET H73 173 3.944 -0.021 3.131 - 4TET H74 174 3.900 -0.130 2.999 - 4TET H75 175 3.897 0.458 2.709 - 4TET H76 176 3.869 0.299 2.527 - 5CAP C89 177 3.104 1.131 2.697 - 5CAP O9 178 3.232 1.069 2.661 - 5CAP H77 179 3.115 1.234 2.731 - 5CAP H78 180 3.064 1.067 2.776 - 5CAP H79 181 3.034 1.121 2.613 - 6CAP C90 182 4.103 -0.252 2.510 - 6CAP C91 183 4.153 -0.213 2.651 - 6CAP C92 184 4.277 -0.119 2.639 - 6CAP C93 185 4.185 -0.342 2.725 - 6CAP O10 186 4.052 -0.149 2.733 - 6CAP C94 187 3.987 -0.039 2.692 - 6CAP O11 188 3.972 0.007 2.582 - 6CAP H80 189 4.147 -0.344 2.471 - 6CAP H81 190 4.122 -0.171 2.437 - 6CAP H82 191 3.996 -0.273 2.506 - 6CAP H83 192 4.351 -0.167 2.575 - 6CAP H84 193 4.327 -0.103 2.735 - 6CAP H85 194 4.252 -0.022 2.596 - 6CAP H86 195 4.265 -0.397 2.674 - 6CAP H87 196 4.220 -0.322 2.827 - 6CAP H88 197 4.102 -0.414 2.722 - 4.33353 4.33353 4.33353 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142800.0 - 197 - 1TET C1 1 4.194 0.913 2.836 - 1TET O1 2 4.156 0.835 2.924 - 1TET C2 3 4.097 1.017 2.786 - 1TET C3 4 4.139 1.123 2.704 - 1TET C4 5 4.059 1.227 2.675 - 1TET C5 6 3.921 1.222 2.708 - 1TET C6 7 3.830 1.333 2.665 - 1TET C7 8 3.697 1.309 2.622 - 1TET C8 9 3.617 1.421 2.577 - 1TET C9 10 3.654 1.553 2.593 - 1TET O2 11 3.564 1.651 2.576 - 1TET C10 12 3.620 1.780 2.551 - 1TET C11 13 3.785 1.574 2.640 - 1TET C12 14 3.873 1.471 2.665 - 1TET C13 15 3.644 1.177 2.607 - 1TET C14 16 3.529 1.147 2.677 - 1TET C15 17 3.478 1.015 2.679 - 1TET C16 18 3.543 0.918 2.603 - 1TET C17 19 3.656 0.946 2.525 - 1TET C18 20 3.703 1.079 2.528 - 1TET C19 21 3.719 0.843 2.435 - 1TET N1 22 3.620 0.779 2.346 - 1TET C20 23 3.783 0.729 2.514 - 1TET C21 24 3.873 1.121 2.793 - 1TET C22 25 3.966 1.019 2.832 - 1TET H1 26 4.243 1.129 2.675 - 1TET H2 27 4.094 1.310 2.615 - 1TET H3 28 3.514 1.406 2.549 - 1TET H4 29 3.612 1.838 2.643 - 1TET H5 30 3.563 1.826 2.470 - 1TET H6 31 3.726 1.788 2.522 - 1TET H7 32 3.824 1.672 2.665 - 1TET H8 33 3.975 1.493 2.694 - 1TET H9 34 3.472 1.220 2.732 - 1TET H10 35 3.388 0.991 2.733 - 1TET H11 36 3.501 0.817 2.595 - 1TET H12 37 3.790 1.115 2.474 - 1TET H13 38 3.793 0.888 2.368 - 1TET H14 39 3.525 0.764 2.382 - 1TET H15 40 3.828 0.660 2.444 - 1TET H16 41 3.706 0.682 2.576 - 1TET H17 42 3.864 0.766 2.577 - 1TET H18 43 3.773 1.113 2.832 - 1TET H19 44 3.923 0.939 2.892 - 2TET C23 45 3.643 0.736 2.213 - 2TET O3 46 3.756 0.743 2.160 - 2TET C24 47 3.536 0.667 2.141 - 2TET C25 48 3.405 0.684 2.190 - 2TET C26 49 3.297 0.634 2.121 - 2TET C27 50 3.315 0.556 2.002 - 2TET C28 51 3.196 0.523 1.921 - 2TET C29 52 3.070 0.479 1.976 - 2TET C30 53 2.966 0.465 1.885 - 2TET C31 54 2.973 0.482 1.752 - 2TET O4 55 2.860 0.463 1.676 - 2TET C32 56 2.854 0.501 1.533 - 2TET C33 57 3.094 0.530 1.698 - 2TET C34 58 3.200 0.544 1.785 - 2TET C35 59 3.030 0.444 2.112 - 2TET C36 60 2.914 0.492 2.170 - 2TET C37 61 2.881 0.466 2.302 - 2TET C38 62 2.966 0.384 2.380 - 2TET C39 63 3.080 0.330 2.327 - 2TET C40 64 3.109 0.358 2.188 - 2TET C41 65 3.182 0.263 2.421 - 2TET N2 66 3.319 0.263 2.371 - 2TET C42 67 3.142 0.125 2.453 - 2TET C43 68 3.443 0.520 1.965 - 2TET C44 69 3.553 0.581 2.029 - 2TET H20 70 3.388 0.746 2.276 - 2TET H21 71 3.194 0.656 2.148 - 2TET H22 72 2.869 0.429 1.921 - 2TET H23 73 2.752 0.492 1.496 - 2TET H24 74 2.914 0.429 1.477 - 2TET H25 75 2.891 0.603 1.522 - 2TET H26 76 3.112 0.555 1.594 - 2TET H27 77 3.292 0.576 1.738 - 2TET H28 78 2.847 0.549 2.105 - 2TET H29 79 2.788 0.514 2.328 - 2TET H30 80 2.949 0.363 2.486 - 2TET H31 81 3.201 0.325 2.143 - 2TET H32 82 3.187 0.317 2.516 - 2TET H33 83 3.351 0.170 2.343 - 2TET H34 84 3.048 0.114 2.510 - 2TET H35 85 3.214 0.084 2.524 - 2TET H36 86 3.144 0.061 2.364 - 2TET H37 87 3.462 0.452 1.882 - 2TET H38 88 3.654 0.557 1.997 - 3TET C45 89 3.409 0.365 2.369 - 3TET O5 90 3.376 0.476 2.428 - 3TET C46 91 3.539 0.352 2.301 - 3TET C47 92 3.647 0.429 2.343 - 3TET C48 93 3.767 0.413 2.283 - 3TET C49 94 3.785 0.340 2.162 - 3TET C50 95 3.910 0.343 2.090 - 3TET C51 96 3.979 0.226 2.042 - 3TET C52 97 4.102 0.248 1.978 - 3TET C53 98 4.158 0.373 1.957 - 3TET O6 99 4.287 0.378 1.901 - 3TET C54 100 4.325 0.500 1.834 - 3TET C55 101 4.087 0.483 1.994 - 3TET C56 102 3.967 0.470 2.063 - 3TET C57 103 3.941 0.085 2.060 - 3TET C58 104 3.951 -0.000 1.950 - 3TET C59 105 3.911 -0.136 1.970 - 3TET C60 106 3.869 -0.190 2.087 - 3TET C61 107 3.856 -0.095 2.195 - 3TET C62 108 3.894 0.036 2.179 - 3TET C63 109 3.811 -0.147 2.330 - 3TET N3 110 3.785 -0.042 2.427 - 3TET C64 111 3.926 -0.232 2.390 - 3TET C65 112 3.677 0.261 2.125 - 3TET C66 113 3.557 0.263 2.194 - 3TET H39 114 3.636 0.490 2.432 - 3TET H40 115 3.855 0.469 2.313 - 3TET H41 116 4.167 0.169 1.941 - 3TET H42 117 4.250 0.524 1.758 - 3TET H43 118 4.414 0.476 1.776 - 3TET H44 119 4.342 0.581 1.905 - 3TET H45 120 4.130 0.583 1.986 - 3TET H46 121 3.914 0.558 2.098 - 3TET H47 122 3.990 0.033 1.855 - 3TET H48 123 3.922 -0.203 1.885 - 3TET H49 124 3.847 -0.295 2.104 - 3TET H50 125 3.893 0.111 2.259 - 3TET H51 126 3.725 -0.215 2.327 - 3TET H52 127 3.865 -0.022 2.487 - 3TET H53 128 3.882 -0.299 2.466 - 3TET H54 129 3.993 -0.165 2.445 - 3TET H55 130 3.982 -0.288 2.316 - 3TET H56 131 3.689 0.196 2.039 - 3TET H57 132 3.480 0.189 2.172 - 4TET C67 133 3.664 0.014 2.459 - 4TET O7 134 3.570 -0.040 2.409 - 4TET C68 135 3.645 0.128 2.548 - 4TET C69 136 3.522 0.146 2.614 - 4TET C70 137 3.503 0.260 2.691 - 4TET C71 138 3.610 0.353 2.709 - 4TET C72 139 3.590 0.485 2.783 - 4TET C73 140 3.683 0.544 2.874 - 4TET C74 141 3.638 0.664 2.932 - 4TET C75 142 3.522 0.729 2.904 - 4TET O8 143 3.485 0.853 2.949 - 4TET C76 144 3.590 0.947 2.990 - 4TET C77 145 3.441 0.677 2.807 - 4TET C78 146 3.474 0.554 2.747 - 4TET C79 147 3.815 0.481 2.915 - 4TET C80 148 3.924 0.570 2.924 - 4TET C81 149 4.050 0.518 2.952 - 4TET C82 150 4.072 0.382 2.971 - 4TET C83 151 3.968 0.291 2.964 - 4TET C84 152 3.839 0.346 2.935 - 4TET C85 153 3.989 0.139 2.970 - 4TET N4 154 3.957 0.082 2.843 - 4TET C86 155 3.911 0.071 3.083 - 4TET C87 156 3.729 0.335 2.643 - 4TET C88 157 3.748 0.222 2.560 - 4TET H58 158 3.436 0.080 2.610 - 4TET H59 159 3.405 0.278 2.733 - 4TET H60 160 3.706 0.709 3.004 - 4TET H61 161 3.552 1.050 2.999 - 4TET H62 162 3.669 0.954 2.915 - 4TET H63 163 3.629 0.915 3.087 - 4TET H64 164 3.352 0.732 2.777 - 4TET H65 165 3.413 0.513 2.667 - 4TET H66 166 3.920 0.677 2.908 - 4TET H67 167 4.132 0.589 2.958 - 4TET H68 168 4.174 0.355 2.998 - 4TET H69 169 3.749 0.285 2.927 - 4TET H70 170 4.093 0.113 2.991 - 4TET H71 171 3.862 0.057 2.819 - 4TET H72 172 3.920 -0.038 3.076 - 4TET H73 173 3.805 0.097 3.078 - 4TET H74 174 3.944 0.116 3.176 - 4TET H75 175 3.809 0.408 2.650 - 4TET H76 176 3.842 0.201 2.511 - 5CAP C89 177 4.423 0.862 2.863 - 5CAP O9 178 4.313 0.897 2.776 - 5CAP H77 179 4.420 0.904 2.964 - 5CAP H78 180 4.517 0.892 2.816 - 5CAP H79 181 4.431 0.753 2.870 - 6CAP C90 182 4.402 -0.034 2.754 - 6CAP C91 183 4.261 -0.039 2.689 - 6CAP C92 184 4.209 -0.186 2.689 - 6CAP C93 185 4.277 0.024 2.553 - 6CAP O10 186 4.179 0.039 2.781 - 6CAP C94 187 4.047 0.042 2.749 - 6CAP O11 188 3.995 0.010 2.640 - 6CAP H80 189 4.398 -0.058 2.860 - 6CAP H81 190 4.453 0.060 2.728 - 6CAP H82 191 4.460 -0.112 2.702 - 6CAP H83 192 4.169 -0.207 2.788 - 6CAP H84 193 4.283 -0.263 2.664 - 6CAP H85 194 4.127 -0.199 2.616 - 6CAP H86 195 4.262 0.132 2.552 - 6CAP H87 196 4.374 0.000 2.507 - 6CAP H88 197 4.208 -0.019 2.479 - 4.32586 4.32586 4.32586 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 143600.0 - 197 - 1TET C1 1 3.536 1.054 2.050 - 1TET O1 2 3.415 1.027 2.044 - 1TET C2 3 3.586 1.106 2.180 - 1TET C3 4 3.504 1.134 2.294 - 1TET C4 5 3.554 1.192 2.415 - 1TET C5 6 3.686 1.228 2.420 - 1TET C6 7 3.738 1.288 2.544 - 1TET C7 8 3.860 1.245 2.612 - 1TET C8 9 3.904 1.324 2.722 - 1TET C9 10 3.842 1.440 2.764 - 1TET O2 11 3.904 1.515 2.862 - 1TET C10 12 3.876 1.657 2.867 - 1TET C11 13 3.723 1.473 2.701 - 1TET C12 14 3.665 1.395 2.600 - 1TET C13 15 3.925 1.122 2.581 - 1TET C14 16 4.058 1.117 2.551 - 1TET C15 17 4.116 0.991 2.523 - 1TET C16 18 4.042 0.874 2.531 - 1TET C17 19 3.906 0.881 2.550 - 1TET C18 20 3.848 1.004 2.570 - 1TET C19 21 3.816 0.757 2.543 - 1TET N1 22 3.697 0.783 2.465 - 1TET C20 23 3.773 0.706 2.675 - 1TET C21 24 3.764 1.208 2.309 - 1TET C22 25 3.721 1.140 2.192 - 1TET H1 26 3.398 1.109 2.293 - 1TET H2 27 3.492 1.194 2.504 - 1TET H3 28 3.991 1.298 2.781 - 1TET H4 29 3.960 1.711 2.911 - 1TET H5 30 3.781 1.686 2.913 - 1TET H6 31 3.869 1.695 2.765 - 1TET H7 32 3.673 1.560 2.742 - 1TET H8 33 3.577 1.432 2.548 - 1TET H9 34 4.111 1.212 2.547 - 1TET H10 35 4.218 0.987 2.489 - 1TET H11 36 4.089 0.778 2.514 - 1TET H12 37 3.741 1.009 2.588 - 1TET H13 38 3.871 0.674 2.499 - 1TET H14 39 3.612 0.807 2.515 - 1TET H15 40 3.857 0.661 2.729 - 1TET H16 41 3.693 0.633 2.656 - 1TET H17 42 3.734 0.787 2.737 - 1TET H18 43 3.872 1.224 2.317 - 1TET H19 44 3.785 1.106 2.111 - 2TET C23 45 3.694 0.765 2.326 - 2TET O3 46 3.796 0.757 2.258 - 2TET C24 47 3.567 0.757 2.255 - 2TET C25 48 3.446 0.809 2.308 - 2TET C26 49 3.327 0.792 2.240 - 2TET C27 50 3.320 0.733 2.111 - 2TET C28 51 3.197 0.724 2.038 - 2TET C29 52 3.082 0.660 2.084 - 2TET C30 53 2.973 0.650 1.996 - 2TET C31 54 2.967 0.716 1.871 - 2TET O4 55 2.861 0.725 1.787 - 2TET C32 56 2.740 0.664 1.838 - 2TET C33 57 3.082 0.773 1.825 - 2TET C34 58 3.196 0.776 1.904 - 2TET C35 59 3.066 0.596 2.213 - 2TET C36 60 2.953 0.618 2.290 - 2TET C37 61 2.939 0.562 2.415 - 2TET C38 62 3.033 0.464 2.453 - 2TET C39 63 3.145 0.440 2.377 - 2TET C40 64 3.162 0.505 2.256 - 2TET C41 65 3.242 0.329 2.423 - 2TET N2 66 3.378 0.335 2.359 - 2TET C42 67 3.186 0.194 2.396 - 2TET C43 68 3.434 0.676 2.068 - 2TET C44 69 3.553 0.682 2.134 - 2TET H20 70 3.445 0.870 2.397 - 2TET H21 71 3.232 0.826 2.280 - 2TET H22 72 2.892 0.583 2.025 - 2TET H23 73 2.657 0.687 1.773 - 2TET H24 74 2.722 0.716 1.933 - 2TET H25 75 2.757 0.557 1.856 - 2TET H26 76 3.082 0.820 1.727 - 2TET H27 77 3.287 0.822 1.864 - 2TET H28 78 2.877 0.687 2.260 - 2TET H29 79 2.848 0.583 2.471 - 2TET H30 80 3.024 0.413 2.548 - 2TET H31 81 3.243 0.478 2.188 - 2TET H32 82 3.249 0.330 2.532 - 2TET H33 83 3.382 0.296 2.265 - 2TET H34 84 3.243 0.108 2.432 - 2TET H35 85 3.161 0.183 2.290 - 2TET H36 86 3.089 0.190 2.446 - 2TET H37 87 3.431 0.621 1.975 - 2TET H38 88 3.633 0.619 2.096 - 3TET C45 89 3.484 0.413 2.404 - 3TET O5 90 3.470 0.470 2.512 - 3TET C46 91 3.610 0.404 2.336 - 3TET C47 92 3.720 0.445 2.408 - 3TET C48 93 3.842 0.443 2.338 - 3TET C49 94 3.857 0.399 2.204 - 3TET C50 95 3.987 0.401 2.130 - 3TET C51 96 4.036 0.300 2.046 - 3TET C52 97 4.148 0.329 1.965 - 3TET C53 98 4.210 0.453 1.968 - 3TET O6 99 4.308 0.468 1.873 - 3TET C54 100 4.357 0.604 1.868 - 3TET C55 101 4.168 0.550 2.064 - 3TET C56 102 4.059 0.526 2.140 - 3TET C57 103 3.983 0.162 2.045 - 3TET C58 104 3.961 0.096 1.922 - 3TET C59 105 3.904 -0.025 1.918 - 3TET C60 106 3.864 -0.093 2.040 - 3TET C61 107 3.889 -0.028 2.164 - 3TET C62 108 3.953 0.096 2.168 - 3TET C63 109 3.856 -0.104 2.286 - 3TET N3 110 3.841 -0.010 2.401 - 3TET C64 111 3.963 -0.197 2.316 - 3TET C65 112 3.744 0.350 2.145 - 3TET C66 113 3.625 0.345 2.209 - 3TET H39 114 3.714 0.479 2.510 - 3TET H40 115 3.939 0.457 2.387 - 3TET H41 116 4.191 0.256 1.897 - 3TET H42 117 4.284 0.681 1.842 - 3TET H43 118 4.437 0.604 1.793 - 3TET H44 119 4.412 0.628 1.958 - 3TET H45 120 4.227 0.642 2.076 - 3TET H46 121 4.017 0.607 2.201 - 3TET H47 122 3.985 0.150 1.831 - 3TET H48 123 3.890 -0.077 1.823 - 3TET H49 124 3.809 -0.187 2.045 - 3TET H50 125 3.986 0.139 2.262 - 3TET H51 126 3.761 -0.157 2.270 - 3TET H52 127 3.921 -0.003 2.463 - 3TET H53 128 4.057 -0.142 2.325 - 3TET H54 129 3.971 -0.261 2.227 - 3TET H55 130 3.927 -0.253 2.403 - 3TET H56 131 3.749 0.307 2.045 - 3TET H57 132 3.542 0.296 2.159 - 4TET C67 133 3.722 0.054 2.432 - 4TET O7 134 3.620 0.021 2.368 - 4TET C68 135 3.719 0.143 2.547 - 4TET C69 136 3.598 0.171 2.611 - 4TET C70 137 3.587 0.259 2.722 - 4TET C71 138 3.702 0.325 2.774 - 4TET C72 139 3.685 0.424 2.878 - 4TET C73 140 3.760 0.424 3.003 - 4TET C74 141 3.720 0.512 3.112 - 4TET C75 142 3.616 0.601 3.100 - 4TET O8 143 3.578 0.663 3.218 - 4TET C76 144 3.460 0.753 3.218 - 4TET C77 145 3.543 0.597 2.978 - 4TET C78 146 3.572 0.518 2.870 - 4TET C79 147 3.867 0.331 3.032 - 4TET C80 148 3.990 0.377 3.084 - 4TET C81 149 4.089 0.282 3.109 - 4TET C82 150 4.074 0.149 3.076 - 4TET C83 151 3.954 0.101 3.019 - 4TET C84 152 3.850 0.193 3.001 - 4TET C85 153 3.948 -0.040 2.976 - 4TET N4 154 3.926 -0.043 2.829 - 4TET C86 155 3.827 -0.111 3.039 - 4TET C87 156 3.817 0.301 2.708 - 4TET C88 157 3.830 0.213 2.599 - 4TET H58 158 3.510 0.119 2.573 - 4TET H59 159 3.488 0.274 2.763 - 4TET H60 160 3.769 0.504 3.208 - 4TET H61 161 3.475 0.830 3.142 - 4TET H62 162 3.451 0.801 3.316 - 4TET H63 163 3.368 0.694 3.204 - 4TET H64 164 3.455 0.661 2.968 - 4TET H65 165 3.520 0.523 2.775 - 4TET H66 166 4.005 0.480 3.114 - 4TET H67 167 4.190 0.313 3.133 - 4TET H68 168 4.155 0.079 3.094 - 4TET H69 169 3.749 0.160 2.975 - 4TET H70 170 4.038 -0.095 3.001 - 4TET H71 171 3.876 0.033 2.784 - 4TET H72 172 3.830 -0.220 3.026 - 4TET H73 173 3.734 -0.069 2.998 - 4TET H74 174 3.824 -0.089 3.146 - 4TET H75 175 3.910 0.339 2.748 - 4TET H76 176 3.930 0.200 2.559 - 5CAP C89 177 3.585 0.962 1.837 - 5CAP O9 178 3.623 1.055 1.944 - 5CAP H77 179 3.660 0.961 1.758 - 5CAP H78 180 3.486 0.983 1.797 - 5CAP H79 181 3.582 0.858 1.872 - 6CAP C90 182 4.194 -0.320 2.599 - 6CAP C91 183 4.223 -0.231 2.721 - 6CAP C92 184 4.296 -0.100 2.684 - 6CAP C93 185 4.313 -0.317 2.820 - 6CAP O10 186 4.097 -0.195 2.792 - 6CAP C94 187 4.004 -0.111 2.743 - 6CAP O11 188 3.989 -0.073 2.628 - 6CAP H80 189 4.289 -0.344 2.550 - 6CAP H81 190 4.137 -0.259 2.529 - 6CAP H82 191 4.136 -0.410 2.623 - 6CAP H83 192 4.238 -0.047 2.608 - 6CAP H84 193 4.393 -0.115 2.634 - 6CAP H85 194 4.317 -0.034 2.767 - 6CAP H86 195 4.259 -0.406 2.855 - 6CAP H87 196 4.404 -0.354 2.771 - 6CAP H88 197 4.339 -0.257 2.908 - 4.33681 4.33681 4.33681 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144800.0 - 197 - 1TET C1 1 3.497 1.603 2.353 - 1TET O1 2 3.485 1.724 2.379 - 1TET C2 3 3.620 1.531 2.393 - 1TET C3 4 3.638 1.393 2.360 - 1TET C4 5 3.757 1.322 2.397 - 1TET C5 6 3.861 1.386 2.468 - 1TET C6 7 3.979 1.314 2.522 - 1TET C7 8 3.982 1.190 2.591 - 1TET C8 9 4.110 1.142 2.636 - 1TET C9 10 4.234 1.210 2.610 - 1TET O2 11 4.351 1.151 2.648 - 1TET C10 12 4.463 1.243 2.678 - 1TET C11 13 4.231 1.327 2.540 - 1TET C12 14 4.103 1.372 2.499 - 1TET C13 15 3.864 1.119 2.632 - 1TET C14 16 3.765 1.182 2.712 - 1TET C15 17 3.659 1.110 2.756 - 1TET C16 18 3.639 0.972 2.732 - 1TET C17 19 3.738 0.910 2.659 - 1TET C18 20 3.852 0.982 2.613 - 1TET C19 21 3.723 0.762 2.622 - 1TET N1 22 3.615 0.748 2.532 - 1TET C20 23 3.707 0.677 2.745 - 1TET C21 24 3.838 1.519 2.505 - 1TET C22 25 3.723 1.593 2.463 - 1TET H1 26 3.554 1.343 2.312 - 1TET H2 27 3.767 1.215 2.384 - 1TET H3 28 4.116 1.044 2.680 - 1TET H4 29 4.441 1.350 2.686 - 1TET H5 30 4.532 1.233 2.593 - 1TET H6 31 4.510 1.209 2.771 - 1TET H7 32 4.324 1.373 2.508 - 1TET H8 33 4.096 1.465 2.444 - 1TET H9 34 3.777 1.287 2.738 - 1TET H10 35 3.589 1.162 2.821 - 1TET H11 36 3.548 0.929 2.772 - 1TET H12 37 3.925 0.925 2.556 - 1TET H13 38 3.818 0.725 2.579 - 1TET H14 39 3.539 0.682 2.552 - 1TET H15 40 3.627 0.711 2.813 - 1TET H16 41 3.804 0.674 2.796 - 1TET H17 42 3.686 0.573 2.721 - 1TET H18 43 3.914 1.569 2.564 - 1TET H19 44 3.710 1.699 2.483 - 2TET C23 45 3.619 0.775 2.395 - 2TET O3 46 3.727 0.818 2.352 - 2TET C24 47 3.505 0.742 2.312 - 2TET C25 48 3.375 0.740 2.366 - 2TET C26 49 3.263 0.716 2.275 - 2TET C27 50 3.280 0.687 2.144 - 2TET C28 51 3.165 0.642 2.063 - 2TET C29 52 3.053 0.568 2.105 - 2TET C30 53 2.953 0.532 2.013 - 2TET C31 54 2.953 0.575 1.878 - 2TET O4 55 2.851 0.546 1.788 - 2TET C32 56 2.900 0.495 1.666 - 2TET C33 57 3.066 0.651 1.838 - 2TET C34 58 3.168 0.689 1.932 - 2TET C35 59 3.038 0.504 2.239 - 2TET C36 60 2.925 0.532 2.318 - 2TET C37 61 2.906 0.471 2.445 - 2TET C38 62 3.007 0.390 2.492 - 2TET C39 63 3.118 0.359 2.412 - 2TET C40 64 3.133 0.416 2.289 - 2TET C41 65 3.219 0.260 2.472 - 2TET N2 66 3.348 0.275 2.400 - 2TET C42 67 3.159 0.117 2.450 - 2TET C43 68 3.415 0.670 2.100 - 2TET C44 69 3.521 0.706 2.176 - 2TET H20 70 3.355 0.770 2.469 - 2TET H21 71 3.164 0.730 2.318 - 2TET H22 72 2.865 0.472 2.035 - 2TET H23 73 3.008 0.476 1.665 - 2TET H24 74 2.888 0.569 1.586 - 2TET H25 75 2.846 0.404 1.637 - 2TET H26 76 3.095 0.672 1.736 - 2TET H27 77 3.246 0.756 1.897 - 2TET H28 78 2.851 0.597 2.272 - 2TET H29 79 2.818 0.487 2.507 - 2TET H30 80 3.002 0.336 2.585 - 2TET H31 81 3.218 0.385 2.229 - 2TET H32 82 3.239 0.265 2.580 - 2TET H33 83 3.380 0.207 2.332 - 2TET H34 84 3.151 0.094 2.343 - 2TET H35 85 3.057 0.103 2.487 - 2TET H36 86 3.225 0.039 2.488 - 2TET H37 87 3.438 0.631 2.001 - 2TET H38 88 3.624 0.690 2.143 - 3TET C45 89 3.439 0.380 2.430 - 3TET O5 90 3.420 0.457 2.521 - 3TET C46 91 3.554 0.390 2.353 - 3TET C47 92 3.665 0.449 2.408 - 3TET C48 93 3.783 0.472 2.334 - 3TET C49 94 3.802 0.423 2.207 - 3TET C50 95 3.933 0.432 2.133 - 3TET C51 96 3.981 0.340 2.040 - 3TET C52 97 4.095 0.378 1.961 - 3TET C53 98 4.157 0.503 1.971 - 3TET O6 99 4.260 0.540 1.885 - 3TET C54 100 4.319 0.665 1.897 - 3TET C55 101 4.105 0.587 2.067 - 3TET C56 102 3.994 0.553 2.146 - 3TET C57 103 3.928 0.198 2.023 - 3TET C58 104 3.909 0.144 1.892 - 3TET C59 105 3.851 0.020 1.865 - 3TET C60 106 3.812 -0.058 1.971 - 3TET C61 107 3.829 -0.014 2.102 - 3TET C62 108 3.885 0.113 2.129 - 3TET C63 109 3.771 -0.098 2.215 - 3TET N3 110 3.764 -0.026 2.341 - 3TET C64 111 3.845 -0.227 2.249 - 3TET C65 112 3.690 0.359 2.153 - 3TET C66 113 3.569 0.343 2.223 - 3TET H39 114 3.669 0.472 2.513 - 3TET H40 115 3.862 0.521 2.392 - 3TET H41 116 4.145 0.305 1.899 - 3TET H42 117 4.402 0.677 1.826 - 3TET H43 118 4.345 0.681 2.002 - 3TET H44 119 4.240 0.737 1.874 - 3TET H45 120 4.146 0.686 2.083 - 3TET H46 121 3.952 0.626 2.213 - 3TET H47 122 3.944 0.205 1.809 - 3TET H48 123 3.827 -0.013 1.764 - 3TET H49 124 3.760 -0.151 1.952 - 3TET H50 125 3.896 0.155 2.228 - 3TET H51 126 3.673 -0.131 2.178 - 3TET H52 127 3.819 -0.057 2.423 - 3TET H53 128 3.835 -0.300 2.168 - 3TET H54 129 3.807 -0.269 2.343 - 3TET H55 130 3.950 -0.202 2.267 - 3TET H56 131 3.703 0.314 2.054 - 3TET H57 132 3.484 0.294 2.175 - 4TET C67 133 3.651 0.032 2.392 - 4TET O7 134 3.550 0.041 2.326 - 4TET C68 135 3.651 0.090 2.520 - 4TET C69 136 3.537 0.099 2.606 - 4TET C70 137 3.536 0.170 2.720 - 4TET C71 138 3.654 0.229 2.767 - 4TET C72 139 3.655 0.314 2.887 - 4TET C73 140 3.764 0.312 2.977 - 4TET C74 141 3.766 0.408 3.079 - 4TET C75 142 3.657 0.492 3.104 - 4TET O8 143 3.654 0.596 3.200 - 4TET C76 144 3.698 0.560 3.333 - 4TET C77 145 3.555 0.495 3.009 - 4TET C78 146 3.550 0.401 2.908 - 4TET C79 147 3.885 0.231 2.966 - 4TET C80 148 4.014 0.286 2.988 - 4TET C81 149 4.124 0.203 2.986 - 4TET C82 150 4.111 0.061 2.956 - 4TET C83 151 3.979 0.015 2.927 - 4TET C84 152 3.869 0.096 2.934 - 4TET C85 153 3.961 -0.131 2.883 - 4TET N4 154 3.918 -0.149 2.747 - 4TET C86 155 3.856 -0.186 2.978 - 4TET C87 156 3.768 0.227 2.683 - 4TET C88 157 3.766 0.152 2.564 - 4TET H58 158 3.443 0.057 2.570 - 4TET H59 159 3.442 0.173 2.773 - 4TET H60 160 3.845 0.414 3.152 - 4TET H61 161 3.800 0.519 3.326 - 4TET H62 162 3.625 0.489 3.374 - 4TET H63 163 3.701 0.646 3.401 - 4TET H64 164 3.476 0.568 3.022 - 4TET H65 165 3.460 0.395 2.849 - 4TET H66 166 4.026 0.393 3.008 - 4TET H67 167 4.220 0.243 3.016 - 4TET H68 168 4.197 -0.005 2.952 - 4TET H69 169 3.770 0.054 2.912 - 4TET H70 170 4.054 -0.184 2.899 - 4TET H71 171 3.818 -0.143 2.728 - 4TET H72 172 3.868 -0.161 3.084 - 4TET H73 173 3.849 -0.295 2.968 - 4TET H74 174 3.759 -0.150 2.945 - 4TET H75 175 3.857 0.288 2.695 - 4TET H76 176 3.848 0.165 2.495 - 5CAP C89 177 3.310 1.591 2.207 - 5CAP O9 178 3.416 1.529 2.269 - 5CAP H77 179 3.352 1.652 2.127 - 5CAP H78 180 3.255 1.648 2.282 - 5CAP H79 181 3.242 1.519 2.162 - 6CAP C90 182 4.358 -0.044 2.622 - 6CAP C91 183 4.226 -0.076 2.558 - 6CAP C92 184 4.233 -0.211 2.472 - 6CAP C93 185 4.187 0.047 2.470 - 6CAP O10 186 4.133 -0.096 2.664 - 6CAP C94 187 4.004 -0.123 2.642 - 6CAP O11 188 3.947 -0.128 2.535 - 6CAP H80 189 4.435 -0.020 2.548 - 6CAP H81 190 4.397 -0.124 2.686 - 6CAP H82 191 4.339 0.041 2.687 - 6CAP H83 192 4.313 -0.211 2.397 - 6CAP H84 193 4.141 -0.239 2.419 - 6CAP H85 194 4.257 -0.299 2.531 - 6CAP H86 195 4.170 0.132 2.537 - 6CAP H87 196 4.267 0.066 2.398 - 6CAP H88 197 4.094 0.024 2.417 - 4.32594 4.32594 4.32594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 145400.0 - 197 - 1TET C1 1 3.434 1.612 2.512 - 1TET O1 2 3.412 1.683 2.609 - 1TET C2 3 3.567 1.558 2.486 - 1TET C3 4 3.584 1.442 2.397 - 1TET C4 5 3.706 1.383 2.382 - 1TET C5 6 3.815 1.426 2.456 - 1TET C6 7 3.944 1.363 2.454 - 1TET C7 8 3.972 1.232 2.500 - 1TET C8 9 4.103 1.180 2.481 - 1TET C9 10 4.206 1.253 2.414 - 1TET O2 11 4.328 1.190 2.409 - 1TET C10 12 4.446 1.269 2.420 - 1TET C11 13 4.173 1.378 2.361 - 1TET C12 14 4.041 1.428 2.378 - 1TET C13 15 3.871 1.153 2.572 - 1TET C14 16 3.788 1.207 2.672 - 1TET C15 17 3.713 1.124 2.754 - 1TET C16 18 3.713 0.989 2.737 - 1TET C17 19 3.782 0.934 2.632 - 1TET C18 20 3.856 1.016 2.546 - 1TET C19 21 3.765 0.789 2.595 - 1TET N1 22 3.645 0.783 2.517 - 1TET C20 23 3.750 0.697 2.717 - 1TET C21 24 3.801 1.541 2.539 - 1TET C22 25 3.678 1.614 2.551 - 1TET H1 26 3.498 1.407 2.342 - 1TET H2 27 3.728 1.307 2.308 - 1TET H3 28 4.118 1.079 2.519 - 1TET H4 29 4.531 1.200 2.417 - 1TET H5 30 4.451 1.328 2.512 - 1TET H6 31 4.451 1.338 2.336 - 1TET H7 32 4.248 1.435 2.306 - 1TET H8 33 4.016 1.522 2.332 - 1TET H9 34 3.785 1.313 2.696 - 1TET H10 35 3.657 1.163 2.837 - 1TET H11 36 3.646 0.928 2.798 - 1TET H12 37 3.917 0.978 2.465 - 1TET H13 38 3.851 0.747 2.542 - 1TET H14 39 3.554 0.789 2.562 - 1TET H15 40 3.839 0.704 2.782 - 1TET H16 41 3.739 0.591 2.689 - 1TET H17 42 3.668 0.717 2.786 - 1TET H18 43 3.894 1.578 2.580 - 1TET H19 44 3.667 1.708 2.604 - 2TET C23 45 3.643 0.770 2.381 - 2TET O3 46 3.749 0.786 2.318 - 2TET C24 47 3.513 0.755 2.311 - 2TET C25 48 3.390 0.770 2.379 - 2TET C26 49 3.272 0.752 2.301 - 2TET C27 50 3.272 0.706 2.169 - 2TET C28 51 3.147 0.677 2.091 - 2TET C29 52 3.038 0.618 2.148 - 2TET C30 53 2.921 0.614 2.069 - 2TET C31 54 2.917 0.646 1.933 - 2TET O4 55 2.808 0.627 1.845 - 2TET C32 56 2.706 0.538 1.889 - 2TET C33 57 3.031 0.711 1.875 - 2TET C34 58 3.138 0.734 1.959 - 2TET C35 59 3.037 0.548 2.281 - 2TET C36 60 2.931 0.561 2.368 - 2TET C37 61 2.925 0.475 2.475 - 2TET C38 62 3.026 0.385 2.504 - 2TET C39 63 3.140 0.379 2.421 - 2TET C40 64 3.143 0.460 2.307 - 2TET C41 65 3.240 0.264 2.449 - 2TET N2 66 3.363 0.284 2.368 - 2TET C42 67 3.178 0.134 2.400 - 2TET C43 68 3.393 0.686 2.111 - 2TET C44 69 3.512 0.715 2.177 - 2TET H20 70 3.385 0.798 2.484 - 2TET H21 71 3.177 0.779 2.346 - 2TET H22 72 2.831 0.570 2.114 - 2TET H23 73 2.653 0.584 1.974 - 2TET H24 74 2.745 0.438 1.908 - 2TET H25 75 2.631 0.523 1.811 - 2TET H26 76 3.039 0.738 1.770 - 2TET H27 77 3.221 0.780 1.908 - 2TET H28 78 2.850 0.632 2.359 - 2TET H29 79 2.836 0.471 2.537 - 2TET H30 80 3.017 0.322 2.593 - 2TET H31 81 3.218 0.440 2.231 - 2TET H32 82 3.264 0.258 2.556 - 2TET H33 83 3.380 0.227 2.285 - 2TET H34 84 3.137 0.135 2.299 - 2TET H35 85 3.103 0.091 2.465 - 2TET H36 86 3.257 0.058 2.392 - 2TET H37 87 3.395 0.642 2.012 - 2TET H38 88 3.606 0.693 2.125 - 3TET C45 89 3.467 0.368 2.401 - 3TET O5 90 3.453 0.439 2.501 - 3TET C46 91 3.590 0.384 2.318 - 3TET C47 92 3.700 0.452 2.375 - 3TET C48 93 3.812 0.474 2.295 - 3TET C49 94 3.822 0.428 2.161 - 3TET C50 95 3.946 0.445 2.082 - 3TET C51 96 3.993 0.348 1.986 - 3TET C52 97 4.098 0.385 1.904 - 3TET C53 98 4.153 0.517 1.909 - 3TET O6 99 4.252 0.557 1.823 - 3TET C54 100 4.327 0.460 1.748 - 3TET C55 101 4.109 0.608 2.007 - 3TET C56 102 4.002 0.574 2.092 - 3TET C57 103 3.940 0.213 1.976 - 3TET C58 104 3.913 0.156 1.849 - 3TET C59 105 3.865 0.025 1.837 - 3TET C60 106 3.832 -0.045 1.950 - 3TET C61 107 3.854 0.011 2.081 - 3TET C62 108 3.917 0.139 2.089 - 3TET C63 109 3.830 -0.080 2.204 - 3TET N3 110 3.828 -0.012 2.334 - 3TET C64 111 3.940 -0.188 2.211 - 3TET C65 112 3.708 0.371 2.102 - 3TET C66 113 3.596 0.343 2.181 - 3TET H39 114 3.690 0.489 2.476 - 3TET H40 115 3.892 0.529 2.345 - 3TET H41 116 4.141 0.315 1.833 - 3TET H42 117 4.406 0.514 1.697 - 3TET H43 118 4.261 0.412 1.675 - 3TET H44 119 4.371 0.381 1.811 - 3TET H45 120 4.161 0.703 2.017 - 3TET H46 121 3.969 0.645 2.167 - 3TET H47 122 3.922 0.215 1.759 - 3TET H48 123 3.850 -0.019 1.739 - 3TET H49 124 3.785 -0.142 1.945 - 3TET H50 125 3.948 0.179 2.185 - 3TET H51 126 3.739 -0.134 2.176 - 3TET H52 127 3.898 -0.045 2.401 - 3TET H53 128 3.928 -0.246 2.304 - 3TET H54 129 4.043 -0.154 2.194 - 3TET H55 130 3.929 -0.258 2.130 - 3TET H56 131 3.707 0.344 1.997 - 3TET H57 132 3.511 0.295 2.135 - 4TET C67 133 3.715 0.039 2.390 - 4TET O7 134 3.610 0.021 2.328 - 4TET C68 135 3.710 0.115 2.518 - 4TET C69 136 3.598 0.136 2.585 - 4TET C70 137 3.592 0.199 2.710 - 4TET C71 138 3.708 0.260 2.759 - 4TET C72 139 3.695 0.333 2.888 - 4TET C73 140 3.774 0.300 3.002 - 4TET C74 141 3.756 0.374 3.119 - 4TET C75 142 3.661 0.474 3.129 - 4TET O8 143 3.632 0.545 3.242 - 4TET C76 144 3.723 0.568 3.345 - 4TET C77 145 3.578 0.501 3.019 - 4TET C78 146 3.598 0.429 2.899 - 4TET C79 147 3.876 0.183 3.008 - 4TET C80 148 4.003 0.199 3.062 - 4TET C81 149 4.091 0.086 3.057 - 4TET C82 150 4.051 -0.037 3.011 - 4TET C83 151 3.925 -0.059 2.958 - 4TET C84 152 3.841 0.052 2.959 - 4TET C85 153 3.899 -0.194 2.896 - 4TET N4 154 3.893 -0.171 2.752 - 4TET C86 155 3.768 -0.260 2.943 - 4TET C87 156 3.825 0.249 2.686 - 4TET C88 157 3.836 0.170 2.573 - 4TET H58 158 3.504 0.101 2.545 - 4TET H59 159 3.501 0.208 2.767 - 4TET H60 160 3.809 0.337 3.206 - 4TET H61 161 3.827 0.582 3.314 - 4TET H62 162 3.724 0.476 3.405 - 4TET H63 163 3.695 0.651 3.410 - 4TET H64 164 3.503 0.578 3.024 - 4TET H65 165 3.536 0.453 2.813 - 4TET H66 166 4.040 0.292 3.103 - 4TET H67 167 4.188 0.096 3.104 - 4TET H68 168 4.127 -0.114 3.016 - 4TET H69 169 3.739 0.044 2.925 - 4TET H70 170 3.980 -0.260 2.926 - 4TET H71 171 3.805 -0.153 2.705 - 4TET H72 172 3.690 -0.184 2.937 - 4TET H73 173 3.775 -0.293 3.048 - 4TET H74 174 3.732 -0.341 2.880 - 4TET H75 175 3.909 0.309 2.718 - 4TET H76 176 3.931 0.149 2.524 - 5CAP C89 177 3.197 1.619 2.461 - 5CAP O9 178 3.334 1.580 2.422 - 5CAP H77 179 3.131 1.589 2.379 - 5CAP H78 180 3.201 1.727 2.475 - 5CAP H79 181 3.168 1.557 2.547 - 6CAP C90 182 4.361 -0.212 2.716 - 6CAP C91 183 4.235 -0.161 2.632 - 6CAP C92 184 4.253 -0.235 2.498 - 6CAP C93 185 4.250 -0.009 2.619 - 6CAP O10 186 4.120 -0.202 2.711 - 6CAP C94 187 4.000 -0.172 2.665 - 6CAP O11 188 3.977 -0.143 2.549 - 6CAP H80 189 4.358 -0.163 2.814 - 6CAP H81 190 4.459 -0.190 2.675 - 6CAP H82 191 4.347 -0.319 2.737 - 6CAP H83 192 4.217 -0.338 2.511 - 6CAP H84 193 4.357 -0.234 2.466 - 6CAP H85 194 4.196 -0.180 2.423 - 6CAP H86 195 4.246 0.031 2.721 - 6CAP H87 196 4.349 0.013 2.579 - 6CAP H88 197 4.172 0.031 2.554 - 4.33490 4.33490 4.33490 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 145600.0 - 197 - 1TET C1 1 3.415 1.276 2.715 - 1TET O1 2 3.415 1.334 2.820 - 1TET C2 3 3.511 1.165 2.689 - 1TET C3 4 3.507 1.088 2.572 - 1TET C4 5 3.602 0.988 2.550 - 1TET C5 6 3.698 0.960 2.647 - 1TET C6 7 3.806 0.849 2.636 - 1TET C7 8 3.895 0.852 2.527 - 1TET C8 9 3.993 0.761 2.525 - 1TET C9 10 4.017 0.664 2.617 - 1TET O2 11 4.122 0.577 2.603 - 1TET C10 12 4.156 0.494 2.705 - 1TET C11 13 3.923 0.656 2.723 - 1TET C12 14 3.815 0.746 2.731 - 1TET C13 15 3.893 0.963 2.429 - 1TET C14 16 3.939 1.095 2.461 - 1TET C15 17 3.927 1.195 2.371 - 1TET C16 18 3.889 1.168 2.239 - 1TET C17 19 3.850 1.038 2.195 - 1TET C18 20 3.852 0.939 2.299 - 1TET C19 21 3.815 1.006 2.057 - 1TET N1 22 3.681 0.954 2.053 - 1TET C20 23 3.912 0.908 1.997 - 1TET C21 24 3.697 1.032 2.764 - 1TET C22 25 3.609 1.141 2.784 - 1TET H1 26 3.426 1.101 2.499 - 1TET H2 27 3.598 0.917 2.467 - 1TET H3 28 4.058 0.773 2.439 - 1TET H4 29 4.158 0.541 2.804 - 1TET H5 30 4.252 0.458 2.667 - 1TET H6 31 4.081 0.414 2.710 - 1TET H7 32 3.937 0.587 2.806 - 1TET H8 33 3.745 0.739 2.812 - 1TET H9 34 3.971 1.114 2.563 - 1TET H10 35 3.951 1.298 2.396 - 1TET H11 36 3.885 1.252 2.172 - 1TET H12 37 3.834 0.839 2.261 - 1TET H13 38 3.816 1.099 2.000 - 1TET H14 39 3.670 0.860 2.091 - 1TET H15 40 4.013 0.947 2.004 - 1TET H16 41 3.894 0.885 1.891 - 1TET H17 42 3.902 0.811 2.047 - 1TET H18 43 3.778 1.011 2.832 - 1TET H19 44 3.611 1.187 2.882 - 2TET C23 45 3.570 1.033 2.052 - 2TET O3 46 3.577 1.158 2.026 - 2TET C24 47 3.438 0.971 2.065 - 2TET C25 48 3.407 0.848 2.007 - 2TET C26 49 3.277 0.791 2.012 - 2TET C27 50 3.182 0.855 2.092 - 2TET C28 51 3.048 0.800 2.117 - 2TET C29 52 3.031 0.673 2.174 - 2TET C30 53 2.902 0.618 2.184 - 2TET C31 54 2.789 0.693 2.143 - 2TET O4 55 2.662 0.655 2.165 - 2TET C32 56 2.621 0.544 2.249 - 2TET C33 57 2.807 0.818 2.091 - 2TET C34 58 2.933 0.867 2.068 - 2TET C35 59 3.141 0.585 2.224 - 2TET C36 60 3.151 0.448 2.203 - 2TET C37 61 3.249 0.368 2.270 - 2TET C38 62 3.351 0.432 2.347 - 2TET C39 63 3.344 0.571 2.363 - 2TET C40 64 3.241 0.646 2.304 - 2TET C41 65 3.449 0.650 2.443 - 2TET N2 66 3.581 0.594 2.421 - 2TET C42 67 3.421 0.641 2.593 - 2TET C43 68 3.207 0.986 2.144 - 2TET C44 69 3.335 1.039 2.125 - 2TET H20 70 3.488 0.794 1.960 - 2TET H21 71 3.248 0.699 1.964 - 2TET H22 72 2.882 0.527 2.241 - 2TET H23 73 2.629 0.453 2.188 - 2TET H24 74 2.513 0.548 2.271 - 2TET H25 75 2.682 0.542 2.339 - 2TET H26 76 2.723 0.881 2.064 - 2TET H27 77 2.943 0.970 2.036 - 2TET H28 78 3.077 0.402 2.139 - 2TET H29 79 3.257 0.263 2.241 - 2TET H30 80 3.436 0.374 2.384 - 2TET H31 81 3.226 0.750 2.329 - 2TET H32 82 3.441 0.755 2.415 - 2TET H33 83 3.606 0.516 2.481 - 2TET H34 84 3.514 0.653 2.650 - 2TET H35 85 3.369 0.551 2.627 - 2TET H36 86 3.365 0.731 2.621 - 2TET H37 87 3.132 1.039 2.199 - 2TET H38 88 3.353 1.137 2.164 - 3TET C45 89 3.655 0.618 2.305 - 3TET O5 90 3.617 0.701 2.223 - 3TET C46 91 3.777 0.548 2.266 - 3TET C47 92 3.866 0.496 2.362 - 3TET C48 93 3.980 0.427 2.325 - 3TET C49 94 4.005 0.393 2.190 - 3TET C50 95 4.118 0.311 2.154 - 3TET C51 96 4.105 0.188 2.089 - 3TET C52 97 4.216 0.110 2.054 - 3TET C53 98 4.342 0.151 2.095 - 3TET O6 99 4.444 0.061 2.078 - 3TET C54 100 4.555 0.078 2.170 - 3TET C55 101 4.359 0.280 2.163 - 3TET C56 102 4.247 0.362 2.188 - 3TET C57 103 3.973 0.139 2.058 - 3TET C58 104 3.927 0.136 1.925 - 3TET C59 105 3.796 0.082 1.894 - 3TET C60 106 3.719 0.027 1.998 - 3TET C61 107 3.764 0.038 2.132 - 3TET C62 108 3.891 0.085 2.160 - 3TET C63 109 3.684 -0.012 2.244 - 3TET N3 110 3.679 0.082 2.358 - 3TET C64 111 3.746 -0.141 2.295 - 3TET C65 112 3.910 0.438 2.100 - 3TET C66 113 3.800 0.514 2.135 - 3TET H39 114 3.847 0.507 2.469 - 3TET H40 115 4.048 0.382 2.398 - 3TET H41 116 4.198 0.011 2.015 - 3TET H42 117 4.522 0.092 2.273 - 3TET H43 118 4.616 0.165 2.144 - 3TET H44 119 4.610 -0.017 2.166 - 3TET H45 120 4.459 0.314 2.186 - 3TET H46 121 4.270 0.461 2.226 - 3TET H47 122 3.995 0.170 1.848 - 3TET H48 123 3.765 0.080 1.790 - 3TET H49 124 3.628 -0.025 1.974 - 3TET H50 125 3.926 0.088 2.262 - 3TET H51 126 3.581 -0.032 2.211 - 3TET H52 127 3.767 0.128 2.381 - 3TET H53 128 3.851 -0.121 2.319 - 3TET H54 129 3.745 -0.221 2.221 - 3TET H55 130 3.696 -0.170 2.387 - 3TET H56 131 3.927 0.402 2.000 - 3TET H57 132 3.733 0.535 2.052 - 4TET C67 133 3.569 0.102 2.439 - 4TET O7 134 3.459 0.060 2.400 - 4TET C68 135 3.578 0.190 2.559 - 4TET C69 136 3.478 0.191 2.658 - 4TET C70 137 3.484 0.268 2.775 - 4TET C71 138 3.604 0.352 2.793 - 4TET C72 139 3.617 0.428 2.924 - 4TET C73 140 3.731 0.414 3.003 - 4TET C74 141 3.746 0.495 3.125 - 4TET C75 142 3.647 0.593 3.152 - 4TET O8 143 3.659 0.663 3.267 - 4TET C76 144 3.576 0.776 3.300 - 4TET C77 145 3.530 0.602 3.068 - 4TET C78 146 3.516 0.521 2.959 - 4TET C79 147 3.848 0.328 2.977 - 4TET C80 148 3.984 0.374 2.989 - 4TET C81 149 4.090 0.287 2.956 - 4TET C82 150 4.078 0.161 2.907 - 4TET C83 151 3.945 0.114 2.896 - 4TET C84 152 3.830 0.196 2.930 - 4TET C85 153 3.923 -0.022 2.828 - 4TET N4 154 3.886 0.000 2.694 - 4TET C86 155 3.811 -0.105 2.888 - 4TET C87 156 3.701 0.355 2.688 - 4TET C88 157 3.690 0.272 2.580 - 4TET H58 158 3.384 0.138 2.642 - 4TET H59 159 3.402 0.279 2.844 - 4TET H60 160 3.830 0.488 3.193 - 4TET H61 161 3.626 0.851 3.362 - 4TET H62 162 3.484 0.755 3.354 - 4TET H63 163 3.540 0.828 3.211 - 4TET H64 164 3.457 0.679 3.092 - 4TET H65 165 3.428 0.521 2.895 - 4TET H66 166 3.995 0.474 3.029 - 4TET H67 167 4.186 0.328 2.987 - 4TET H68 168 4.161 0.102 2.869 - 4TET H69 169 3.727 0.162 2.928 - 4TET H70 170 4.011 -0.086 2.831 - 4TET H71 171 3.800 0.051 2.674 - 4TET H72 172 3.822 -0.121 2.995 - 4TET H73 173 3.810 -0.204 2.840 - 4TET H74 174 3.716 -0.051 2.876 - 4TET H75 175 3.783 0.425 2.699 - 4TET H76 176 3.773 0.270 2.510 - 5CAP C89 177 3.251 1.421 2.621 - 5CAP O9 178 3.329 1.303 2.609 - 5CAP H77 179 3.307 1.510 2.587 - 5CAP H78 180 3.220 1.442 2.723 - 5CAP H79 181 3.164 1.406 2.557 - 6CAP C90 182 4.194 -0.095 2.393 - 6CAP C91 183 4.206 0.009 2.500 - 6CAP C92 184 4.209 0.154 2.441 - 6CAP C93 185 4.339 -0.015 2.572 - 6CAP O10 186 4.103 -0.010 2.604 - 6CAP C94 187 3.970 0.025 2.591 - 6CAP O11 188 3.915 0.069 2.495 - 6CAP H80 189 4.201 -0.195 2.436 - 6CAP H81 190 4.275 -0.079 2.321 - 6CAP H82 191 4.103 -0.077 2.336 - 6CAP H83 192 4.314 0.173 2.416 - 6CAP H84 193 4.177 0.223 2.520 - 6CAP H85 194 4.147 0.164 2.351 - 6CAP H86 195 4.417 -0.041 2.500 - 6CAP H87 196 4.372 0.072 2.630 - 6CAP H88 197 4.327 -0.100 2.638 - 4.31178 4.31178 4.31178 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 145800.0 - 197 - 1TET C1 1 3.327 1.155 2.650 - 1TET O1 2 3.295 1.184 2.761 - 1TET C2 3 3.463 1.091 2.638 - 1TET C3 4 3.486 1.020 2.520 - 1TET C4 5 3.600 0.946 2.497 - 1TET C5 6 3.698 0.940 2.597 - 1TET C6 7 3.813 0.856 2.578 - 1TET C7 8 3.908 0.868 2.469 - 1TET C8 9 4.024 0.784 2.470 - 1TET C9 10 4.044 0.689 2.570 - 1TET O2 11 4.165 0.617 2.569 - 1TET C10 12 4.174 0.507 2.667 - 1TET C11 13 3.945 0.675 2.672 - 1TET C12 14 3.837 0.758 2.678 - 1TET C13 15 3.882 0.966 2.362 - 1TET C14 16 3.887 1.098 2.389 - 1TET C15 17 3.852 1.192 2.294 - 1TET C16 18 3.806 1.148 2.169 - 1TET C17 19 3.811 1.010 2.137 - 1TET C18 20 3.850 0.919 2.232 - 1TET C19 21 3.761 0.972 1.997 - 1TET N1 22 3.623 0.926 2.011 - 1TET C20 23 3.847 0.858 1.937 - 1TET C21 24 3.674 1.014 2.715 - 1TET C22 25 3.555 1.086 2.742 - 1TET H1 26 3.413 1.027 2.440 - 1TET H2 27 3.620 0.887 2.408 - 1TET H3 28 4.092 0.799 2.386 - 1TET H4 29 4.267 0.455 2.647 - 1TET H5 30 4.099 0.428 2.656 - 1TET H6 31 4.170 0.543 2.771 - 1TET H7 32 3.948 0.606 2.757 - 1TET H8 33 3.771 0.751 2.764 - 1TET H9 34 3.923 1.142 2.482 - 1TET H10 35 3.853 1.299 2.313 - 1TET H11 36 3.770 1.226 2.102 - 1TET H12 37 3.838 0.810 2.223 - 1TET H13 38 3.766 1.056 1.928 - 1TET H14 39 3.612 0.843 2.069 - 1TET H15 40 3.939 0.901 1.896 - 1TET H16 41 3.802 0.823 1.843 - 1TET H17 42 3.872 0.773 2.001 - 1TET H18 43 3.739 1.001 2.802 - 1TET H19 44 3.539 1.139 2.835 - 2TET C23 45 3.516 1.015 2.016 - 2TET O3 46 3.545 1.131 1.985 - 2TET C24 47 3.384 0.964 2.059 - 2TET C25 48 3.348 0.834 2.029 - 2TET C26 49 3.226 0.781 2.076 - 2TET C27 50 3.135 0.859 2.147 - 2TET C28 51 3.003 0.808 2.195 - 2TET C29 52 2.979 0.684 2.256 - 2TET C30 53 2.850 0.660 2.298 - 2TET C31 54 2.740 0.744 2.270 - 2TET O4 55 2.607 0.714 2.310 - 2TET C32 56 2.494 0.779 2.246 - 2TET C33 57 2.771 0.857 2.194 - 2TET C34 58 2.900 0.891 2.159 - 2TET C35 59 3.091 0.591 2.291 - 2TET C36 60 3.089 0.457 2.255 - 2TET C37 61 3.200 0.375 2.279 - 2TET C38 62 3.314 0.429 2.335 - 2TET C39 63 3.322 0.572 2.367 - 2TET C40 64 3.205 0.646 2.344 - 2TET C41 65 3.439 0.637 2.426 - 2TET N2 66 3.565 0.577 2.382 - 2TET C42 67 3.439 0.651 2.574 - 2TET C43 68 3.173 0.991 2.175 - 2TET C44 69 3.295 1.039 2.134 - 2TET H20 70 3.416 0.767 1.978 - 2TET H21 71 3.207 0.678 2.047 - 2TET H22 72 2.841 0.574 2.363 - 2TET H23 73 2.505 0.884 2.275 - 2TET H24 74 2.401 0.738 2.283 - 2TET H25 75 2.502 0.770 2.137 - 2TET H26 76 2.687 0.925 2.178 - 2TET H27 77 2.919 0.976 2.094 - 2TET H28 78 3.001 0.412 2.209 - 2TET H29 79 3.199 0.267 2.267 - 2TET H30 80 3.387 0.355 2.363 - 2TET H31 81 3.203 0.753 2.366 - 2TET H32 82 3.443 0.739 2.385 - 2TET H33 83 3.591 0.487 2.423 - 2TET H34 84 3.540 0.679 2.606 - 2TET H35 85 3.402 0.557 2.616 - 2TET H36 86 3.372 0.729 2.609 - 2TET H37 87 3.109 1.058 2.232 - 2TET H38 88 3.329 1.139 2.161 - 3TET C45 89 3.640 0.614 2.270 - 3TET O5 90 3.603 0.697 2.190 - 3TET C46 91 3.768 0.547 2.253 - 3TET C47 92 3.855 0.517 2.360 - 3TET C48 93 3.976 0.456 2.341 - 3TET C49 94 4.019 0.408 2.220 - 3TET C50 95 4.156 0.342 2.212 - 3TET C51 96 4.172 0.214 2.159 - 3TET C52 97 4.298 0.153 2.158 - 3TET C53 98 4.416 0.224 2.210 - 3TET O6 99 4.543 0.173 2.213 - 3TET C54 100 4.576 0.078 2.112 - 3TET C55 101 4.399 0.350 2.264 - 3TET C56 102 4.268 0.408 2.265 - 3TET C57 103 4.057 0.135 2.104 - 3TET C58 104 4.061 0.086 1.972 - 3TET C59 105 3.961 0.008 1.931 - 3TET C60 106 3.845 -0.014 2.003 - 3TET C61 107 3.830 0.037 2.132 - 3TET C62 108 3.938 0.114 2.177 - 3TET C63 109 3.698 0.008 2.203 - 3TET N3 110 3.700 0.068 2.336 - 3TET C64 111 3.679 -0.147 2.225 - 3TET C65 112 3.935 0.440 2.107 - 3TET C66 113 3.813 0.506 2.125 - 3TET H39 114 3.821 0.545 2.460 - 3TET H40 115 4.029 0.427 2.431 - 3TET H41 116 4.298 0.047 2.132 - 3TET H42 117 4.566 0.116 2.010 - 3TET H43 118 4.515 -0.013 2.114 - 3TET H44 119 4.681 0.055 2.132 - 3TET H45 120 4.487 0.405 2.297 - 3TET H46 121 4.258 0.509 2.302 - 3TET H47 122 4.145 0.104 1.905 - 3TET H48 123 3.975 -0.040 1.835 - 3TET H49 124 3.766 -0.070 1.956 - 3TET H50 125 3.934 0.158 2.276 - 3TET H51 126 3.619 0.050 2.140 - 3TET H52 127 3.786 0.058 2.388 - 3TET H53 128 3.769 -0.203 2.254 - 3TET H54 129 3.637 -0.181 2.130 - 3TET H55 130 3.603 -0.165 2.301 - 3TET H56 131 3.971 0.412 2.008 - 3TET H57 132 3.748 0.545 2.047 - 4TET C67 133 3.598 0.129 2.400 - 4TET O7 134 3.483 0.126 2.364 - 4TET C68 135 3.623 0.207 2.525 - 4TET C69 136 3.513 0.231 2.614 - 4TET C70 137 3.530 0.316 2.724 - 4TET C71 138 3.654 0.378 2.756 - 4TET C72 139 3.665 0.456 2.883 - 4TET C73 140 3.772 0.449 2.965 - 4TET C74 141 3.778 0.529 3.082 - 4TET C75 142 3.694 0.638 3.104 - 4TET O8 143 3.693 0.715 3.218 - 4TET C76 144 3.783 0.675 3.322 - 4TET C77 145 3.585 0.650 3.014 - 4TET C78 146 3.577 0.565 2.900 - 4TET C79 147 3.885 0.353 2.946 - 4TET C80 148 4.018 0.388 2.962 - 4TET C81 149 4.120 0.299 2.967 - 4TET C82 150 4.090 0.163 2.945 - 4TET C83 151 3.958 0.121 2.924 - 4TET C84 152 3.858 0.218 2.933 - 4TET C85 153 3.929 -0.025 2.893 - 4TET N4 154 3.892 -0.019 2.755 - 4TET C86 155 3.812 -0.083 2.977 - 4TET C87 156 3.762 0.349 2.670 - 4TET C88 157 3.749 0.270 2.555 - 4TET H58 158 3.411 0.195 2.605 - 4TET H59 159 3.449 0.321 2.797 - 4TET H60 160 3.863 0.513 3.147 - 4TET H61 161 3.751 0.577 3.358 - 4TET H62 162 3.766 0.741 3.408 - 4TET H63 163 3.891 0.672 3.304 - 4TET H64 164 3.509 0.727 3.022 - 4TET H65 165 3.502 0.594 2.828 - 4TET H66 166 4.043 0.493 2.977 - 4TET H67 167 4.220 0.327 2.996 - 4TET H68 168 4.164 0.084 2.944 - 4TET H69 169 3.758 0.180 2.919 - 4TET H70 170 4.018 -0.085 2.916 - 4TET H71 171 3.801 0.026 2.737 - 4TET H72 172 3.814 -0.193 2.974 - 4TET H73 173 3.712 -0.061 2.940 - 4TET H74 174 3.821 -0.049 3.081 - 4TET H75 175 3.858 0.397 2.681 - 4TET H76 176 3.843 0.263 2.500 - 5CAP C89 177 3.125 1.236 2.560 - 5CAP O9 178 3.247 1.160 2.538 - 5CAP H77 179 3.068 1.251 2.468 - 5CAP H78 180 3.144 1.333 2.605 - 5CAP H79 181 3.058 1.175 2.621 - 6CAP C90 182 4.206 -0.077 2.442 - 6CAP C91 183 4.205 0.005 2.574 - 6CAP C92 184 4.187 0.156 2.543 - 6CAP C93 185 4.336 -0.028 2.651 - 6CAP O10 186 4.106 -0.042 2.670 - 6CAP C94 187 3.973 -0.017 2.649 - 6CAP O11 188 3.913 -0.013 2.542 - 6CAP H80 189 4.297 -0.055 2.386 - 6CAP H81 190 4.116 -0.060 2.382 - 6CAP H82 191 4.217 -0.182 2.471 - 6CAP H83 192 4.228 0.199 2.635 - 6CAP H84 193 4.081 0.180 2.529 - 6CAP H85 194 4.247 0.190 2.458 - 6CAP H86 195 4.421 0.012 2.596 - 6CAP H87 196 4.334 0.023 2.748 - 6CAP H88 197 4.345 -0.137 2.661 - 4.31942 4.31942 4.31942 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146800.0 - 197 - 1TET C1 1 3.483 1.138 2.078 - 1TET O1 2 3.361 1.143 2.055 - 1TET C2 3 3.523 1.185 2.209 - 1TET C3 4 3.435 1.195 2.311 - 1TET C4 5 3.476 1.237 2.436 - 1TET C5 6 3.612 1.266 2.464 - 1TET C6 7 3.651 1.314 2.596 - 1TET C7 8 3.760 1.266 2.668 - 1TET C8 9 3.786 1.311 2.792 - 1TET C9 10 3.714 1.410 2.855 - 1TET O2 11 3.745 1.436 2.984 - 1TET C10 12 3.662 1.519 3.068 - 1TET C11 13 3.614 1.472 2.780 - 1TET C12 14 3.584 1.428 2.651 - 1TET C13 15 3.849 1.158 2.624 - 1TET C14 16 3.979 1.198 2.588 - 1TET C15 17 4.073 1.101 2.547 - 1TET C16 18 4.029 0.965 2.521 - 1TET C17 19 3.897 0.933 2.551 - 1TET C18 20 3.808 1.029 2.604 - 1TET C19 21 3.838 0.793 2.524 - 1TET N1 22 3.720 0.793 2.440 - 1TET C20 23 3.801 0.727 2.659 - 1TET C21 24 3.705 1.255 2.359 - 1TET C22 25 3.656 1.208 2.235 - 1TET H1 26 3.332 1.165 2.296 - 1TET H2 27 3.402 1.256 2.514 - 1TET H3 28 3.864 1.269 2.855 - 1TET H4 29 3.667 1.622 3.032 - 1TET H5 30 3.699 1.517 3.170 - 1TET H6 31 3.557 1.486 3.065 - 1TET H7 32 3.563 1.558 2.822 - 1TET H8 33 3.510 1.475 2.586 - 1TET H9 34 4.019 1.298 2.608 - 1TET H10 35 4.175 1.132 2.526 - 1TET H11 36 4.101 0.894 2.482 - 1TET H12 37 3.705 1.005 2.626 - 1TET H13 38 3.911 0.727 2.478 - 1TET H14 39 3.633 0.762 2.484 - 1TET H15 40 3.705 0.766 2.695 - 1TET H16 41 3.882 0.740 2.732 - 1TET H17 42 3.787 0.621 2.639 - 1TET H18 43 3.811 1.262 2.381 - 1TET H19 44 3.727 1.195 2.154 - 2TET C23 45 3.726 0.799 2.303 - 2TET O3 46 3.831 0.813 2.242 - 2TET C24 47 3.602 0.791 2.220 - 2TET C25 48 3.479 0.839 2.267 - 2TET C26 49 3.361 0.820 2.192 - 2TET C27 50 3.366 0.756 2.068 - 2TET C28 51 3.231 0.734 2.001 - 2TET C29 52 3.122 0.664 2.055 - 2TET C30 53 3.003 0.657 1.975 - 2TET C31 54 2.999 0.689 1.843 - 2TET O4 55 2.895 0.666 1.753 - 2TET C32 56 2.787 0.588 1.809 - 2TET C33 57 3.110 0.759 1.794 - 2TET C34 58 3.219 0.787 1.868 - 2TET C35 59 3.116 0.619 2.195 - 2TET C36 60 3.007 0.652 2.272 - 2TET C37 61 3.002 0.616 2.403 - 2TET C38 62 3.097 0.535 2.455 - 2TET C39 63 3.210 0.491 2.381 - 2TET C40 64 3.215 0.534 2.245 - 2TET C41 65 3.314 0.406 2.449 - 2TET N2 66 3.429 0.403 2.366 - 2TET C42 67 3.262 0.265 2.461 - 2TET C43 68 3.487 0.714 2.018 - 2TET C44 69 3.607 0.743 2.091 - 2TET H20 70 3.468 0.899 2.357 - 2TET H21 71 3.266 0.844 2.240 - 2TET H22 72 2.910 0.614 2.011 - 2TET H23 73 2.821 0.491 1.845 - 2TET H24 74 2.713 0.566 1.732 - 2TET H25 75 2.740 0.644 1.890 - 2TET H26 76 3.101 0.797 1.692 - 2TET H27 77 3.301 0.836 1.816 - 2TET H28 78 2.926 0.717 2.239 - 2TET H29 79 2.917 0.644 2.465 - 2TET H30 80 3.087 0.511 2.560 - 2TET H31 81 3.291 0.503 2.173 - 2TET H32 82 3.332 0.452 2.547 - 2TET H33 83 3.424 0.331 2.295 - 2TET H34 84 3.223 0.219 2.370 - 2TET H35 85 3.182 0.260 2.536 - 2TET H36 86 3.350 0.209 2.493 - 2TET H37 87 3.502 0.663 1.924 - 2TET H38 88 3.705 0.720 2.052 - 3TET C45 89 3.546 0.467 2.404 - 3TET O5 90 3.554 0.543 2.507 - 3TET C46 91 3.664 0.450 2.311 - 3TET C47 92 3.797 0.464 2.361 - 3TET C48 93 3.907 0.433 2.277 - 3TET C49 94 3.887 0.387 2.145 - 3TET C50 95 3.999 0.368 2.059 - 3TET C51 96 4.016 0.252 1.984 - 3TET C52 97 4.125 0.240 1.898 - 3TET C53 98 4.221 0.341 1.891 - 3TET O6 99 4.340 0.321 1.827 - 3TET C54 100 4.450 0.404 1.870 - 3TET C55 101 4.191 0.460 1.957 - 3TET C56 102 4.084 0.479 2.041 - 3TET C57 103 3.921 0.139 1.993 - 3TET C58 104 3.851 0.088 1.886 - 3TET C59 105 3.764 -0.018 1.904 - 3TET C60 106 3.762 -0.084 2.030 - 3TET C61 107 3.834 -0.038 2.139 - 3TET C62 108 3.912 0.072 2.112 - 3TET C63 109 3.831 -0.107 2.272 - 3TET N3 110 3.840 -0.014 2.382 - 3TET C64 111 3.956 -0.199 2.291 - 3TET C65 112 3.763 0.398 2.097 - 3TET C66 113 3.649 0.421 2.177 - 3TET H39 114 3.811 0.486 2.467 - 3TET H40 115 4.010 0.439 2.314 - 3TET H41 116 4.133 0.146 1.847 - 3TET H42 117 4.475 0.385 1.976 - 3TET H43 118 4.439 0.510 1.846 - 3TET H44 119 4.540 0.365 1.821 - 3TET H45 120 4.255 0.548 1.952 - 3TET H46 121 4.066 0.570 2.098 - 3TET H47 122 3.858 0.134 1.788 - 3TET H48 123 3.701 -0.055 1.823 - 3TET H49 124 3.692 -0.167 2.042 - 3TET H50 125 3.970 0.116 2.193 - 3TET H51 126 3.737 -0.162 2.280 - 3TET H52 127 3.928 -0.014 2.435 - 3TET H53 128 4.046 -0.136 2.295 - 3TET H54 129 3.971 -0.270 2.208 - 3TET H55 130 3.942 -0.248 2.387 - 3TET H56 131 3.749 0.382 1.990 - 3TET H57 132 3.552 0.423 2.127 - 4TET C67 133 3.730 0.054 2.427 - 4TET O7 134 3.620 0.048 2.367 - 4TET C68 135 3.740 0.130 2.554 - 4TET C69 136 3.624 0.167 2.622 - 4TET C70 137 3.630 0.258 2.732 - 4TET C71 138 3.748 0.316 2.767 - 4TET C72 139 3.750 0.418 2.881 - 4TET C73 140 3.849 0.422 2.988 - 4TET C74 141 3.847 0.540 3.071 - 4TET C75 142 3.743 0.636 3.065 - 4TET O8 143 3.748 0.731 3.162 - 4TET C76 144 3.619 0.773 3.216 - 4TET C77 145 3.651 0.624 2.962 - 4TET C78 146 3.654 0.519 2.872 - 4TET C79 147 3.934 0.308 3.023 - 4TET C80 148 4.061 0.326 3.086 - 4TET C81 149 4.145 0.210 3.115 - 4TET C82 150 4.104 0.090 3.081 - 4TET C83 151 3.975 0.064 3.028 - 4TET C84 152 3.896 0.175 3.003 - 4TET C85 153 3.920 -0.077 3.004 - 4TET N4 154 3.866 -0.082 2.865 - 4TET C86 155 3.805 -0.097 3.092 - 4TET C87 156 3.865 0.272 2.703 - 4TET C88 157 3.861 0.187 2.593 - 4TET H58 158 3.532 0.119 2.588 - 4TET H59 159 3.541 0.272 2.792 - 4TET H60 160 3.905 0.545 3.162 - 4TET H61 161 3.562 0.837 3.149 - 4TET H62 162 3.630 0.833 3.308 - 4TET H63 163 3.564 0.680 3.233 - 4TET H64 164 3.577 0.705 2.956 - 4TET H65 165 3.591 0.526 2.784 - 4TET H66 166 4.101 0.423 3.115 - 4TET H67 167 4.244 0.228 3.157 - 4TET H68 168 4.166 0.002 3.093 - 4TET H69 169 3.795 0.158 2.966 - 4TET H70 170 3.993 -0.154 3.032 - 4TET H71 171 3.826 0.002 2.822 - 4TET H72 172 3.766 -0.197 3.074 - 4TET H73 173 3.724 -0.033 3.057 - 4TET H74 174 3.839 -0.083 3.195 - 4TET H75 175 3.963 0.300 2.740 - 4TET H76 176 3.954 0.166 2.540 - 5CAP C89 177 3.538 1.055 1.867 - 5CAP O9 178 3.577 1.098 1.994 - 5CAP H77 179 3.491 0.957 1.881 - 5CAP H78 180 3.622 1.043 1.798 - 5CAP H79 181 3.464 1.121 1.820 - 6CAP C90 182 4.071 -0.399 2.665 - 6CAP C91 183 4.149 -0.272 2.719 - 6CAP C92 184 4.205 -0.188 2.604 - 6CAP C93 185 4.268 -0.338 2.800 - 6CAP O10 186 4.057 -0.203 2.809 - 6CAP C94 187 3.943 -0.145 2.767 - 6CAP O11 188 3.903 -0.140 2.651 - 6CAP H80 189 4.134 -0.472 2.614 - 6CAP H81 190 3.999 -0.368 2.588 - 6CAP H82 191 4.012 -0.449 2.742 - 6CAP H83 192 4.280 -0.246 2.548 - 6CAP H84 193 4.253 -0.099 2.645 - 6CAP H85 194 4.122 -0.159 2.538 - 6CAP H86 195 4.344 -0.386 2.737 - 6CAP H87 196 4.320 -0.263 2.861 - 6CAP H88 197 4.235 -0.418 2.867 - 4.32151 4.32151 4.32151 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 147400.0 - 197 - 1TET C1 1 3.591 1.048 1.975 - 1TET O1 2 3.478 1.035 1.927 - 1TET C2 3 3.611 1.129 2.098 - 1TET C3 4 3.501 1.186 2.163 - 1TET C4 5 3.514 1.264 2.277 - 1TET C5 6 3.642 1.279 2.337 - 1TET C6 7 3.657 1.370 2.449 - 1TET C7 8 3.745 1.350 2.556 - 1TET C8 9 3.753 1.457 2.649 - 1TET C9 10 3.680 1.577 2.635 - 1TET O2 11 3.708 1.674 2.730 - 1TET C10 12 3.648 1.806 2.713 - 1TET C11 13 3.605 1.598 2.518 - 1TET C12 14 3.591 1.491 2.433 - 1TET C13 15 3.817 1.230 2.596 - 1TET C14 16 3.950 1.235 2.636 - 1TET C15 17 4.015 1.117 2.676 - 1TET C16 18 3.960 0.991 2.662 - 1TET C17 19 3.827 0.983 2.624 - 1TET C18 20 3.753 1.103 2.593 - 1TET C19 21 3.755 0.847 2.612 - 1TET N1 22 3.646 0.849 2.510 - 1TET C20 23 3.690 0.807 2.750 - 1TET C21 24 3.753 1.208 2.273 - 1TET C22 25 3.735 1.133 2.160 - 1TET H1 26 3.401 1.164 2.123 - 1TET H2 27 3.420 1.299 2.317 - 1TET H3 28 3.820 1.448 2.734 - 1TET H4 29 3.662 1.839 2.610 - 1TET H5 30 3.698 1.882 2.773 - 1TET H6 31 3.542 1.813 2.739 - 1TET H7 32 3.551 1.689 2.498 - 1TET H8 33 3.528 1.506 2.346 - 1TET H9 34 4.007 1.328 2.641 - 1TET H10 35 4.113 1.138 2.717 - 1TET H11 36 4.009 0.898 2.692 - 1TET H12 37 3.652 1.090 2.556 - 1TET H13 38 3.825 0.767 2.587 - 1TET H14 39 3.552 0.823 2.537 - 1TET H15 40 3.774 0.804 2.820 - 1TET H16 41 3.631 0.716 2.743 - 1TET H17 42 3.616 0.880 2.786 - 1TET H18 43 3.852 1.215 2.316 - 1TET H19 44 3.818 1.079 2.113 - 2TET C23 45 3.672 0.825 2.376 - 2TET O3 46 3.790 0.828 2.338 - 2TET C24 47 3.563 0.779 2.284 - 2TET C25 48 3.430 0.806 2.322 - 2TET C26 49 3.324 0.776 2.231 - 2TET C27 50 3.346 0.719 2.107 - 2TET C28 51 3.231 0.688 2.021 - 2TET C29 52 3.111 0.623 2.060 - 2TET C30 53 3.015 0.609 1.963 - 2TET C31 54 3.020 0.664 1.838 - 2TET O4 55 2.918 0.641 1.751 - 2TET C32 56 2.785 0.615 1.805 - 2TET C33 57 3.133 0.735 1.798 - 2TET C34 58 3.238 0.755 1.890 - 2TET C35 59 3.088 0.562 2.196 - 2TET C36 60 2.975 0.588 2.270 - 2TET C37 61 2.952 0.532 2.393 - 2TET C38 62 3.050 0.448 2.448 - 2TET C39 63 3.168 0.417 2.381 - 2TET C40 64 3.184 0.477 2.254 - 2TET C41 65 3.272 0.338 2.460 - 2TET N2 66 3.412 0.346 2.401 - 2TET C42 67 3.217 0.196 2.455 - 2TET C43 68 3.478 0.683 2.075 - 2TET C44 69 3.586 0.714 2.163 - 2TET H20 70 3.416 0.862 2.414 - 2TET H21 71 3.224 0.805 2.263 - 2TET H22 72 2.930 0.547 1.992 - 2TET H23 73 2.774 0.663 1.903 - 2TET H24 74 2.780 0.508 1.824 - 2TET H25 75 2.698 0.643 1.745 - 2TET H26 76 3.136 0.769 1.695 - 2TET H27 77 3.325 0.815 1.869 - 2TET H28 78 2.896 0.646 2.225 - 2TET H29 79 2.863 0.557 2.451 - 2TET H30 80 3.034 0.411 2.550 - 2TET H31 81 3.276 0.458 2.200 - 2TET H32 82 3.270 0.369 2.565 - 2TET H33 83 3.449 0.281 2.332 - 2TET H34 84 3.241 0.158 2.354 - 2TET H35 85 3.110 0.202 2.471 - 2TET H36 86 3.262 0.129 2.529 - 2TET H37 87 3.491 0.632 1.979 - 2TET H38 88 3.684 0.679 2.133 - 3TET C45 89 3.510 0.434 2.446 - 3TET O5 90 3.479 0.514 2.531 - 3TET C46 91 3.643 0.441 2.375 - 3TET C47 92 3.760 0.482 2.448 - 3TET C48 93 3.885 0.485 2.384 - 3TET C49 94 3.903 0.447 2.249 - 3TET C50 95 4.029 0.461 2.183 - 3TET C51 96 4.086 0.356 2.106 - 3TET C52 97 4.209 0.378 2.047 - 3TET C53 98 4.288 0.489 2.075 - 3TET O6 99 4.413 0.511 2.022 - 3TET C54 100 4.503 0.400 2.007 - 3TET C55 101 4.233 0.591 2.149 - 3TET C56 102 4.107 0.575 2.203 - 3TET C57 103 4.020 0.231 2.076 - 3TET C58 104 3.993 0.197 1.942 - 3TET C59 105 3.906 0.093 1.913 - 3TET C60 106 3.848 0.017 2.017 - 3TET C61 107 3.878 0.045 2.152 - 3TET C62 108 3.958 0.151 2.175 - 3TET C63 109 3.811 -0.044 2.255 - 3TET N3 110 3.808 0.023 2.387 - 3TET C64 111 3.872 -0.183 2.269 - 3TET C65 112 3.782 0.409 2.181 - 3TET C66 113 3.656 0.406 2.246 - 3TET H39 114 3.759 0.531 2.546 - 3TET H40 115 3.974 0.517 2.437 - 3TET H41 116 4.254 0.303 1.983 - 3TET H42 117 4.496 0.338 2.097 - 3TET H43 118 4.604 0.438 1.990 - 3TET H44 119 4.485 0.341 1.918 - 3TET H45 120 4.289 0.684 2.163 - 3TET H46 121 4.057 0.650 2.265 - 3TET H47 122 4.032 0.249 1.854 - 3TET H48 123 3.875 0.069 1.812 - 3TET H49 124 3.775 -0.058 1.985 - 3TET H50 125 3.984 0.168 2.279 - 3TET H51 126 3.707 -0.059 2.224 - 3TET H52 127 3.876 -0.006 2.457 - 3TET H53 128 3.813 -0.251 2.331 - 3TET H54 129 3.975 -0.176 2.305 - 3TET H55 130 3.880 -0.232 2.171 - 3TET H56 131 3.794 0.376 2.078 - 3TET H57 132 3.571 0.371 2.189 - 4TET C67 133 3.694 0.083 2.440 - 4TET O7 134 3.593 0.089 2.375 - 4TET C68 135 3.707 0.147 2.575 - 4TET C69 136 3.595 0.174 2.653 - 4TET C70 137 3.617 0.257 2.767 - 4TET C71 138 3.743 0.298 2.800 - 4TET C72 139 3.760 0.367 2.926 - 4TET C73 140 3.841 0.314 3.036 - 4TET C74 141 3.849 0.391 3.158 - 4TET C75 142 3.776 0.507 3.173 - 4TET O8 143 3.783 0.576 3.296 - 4TET C76 144 3.734 0.711 3.310 - 4TET C77 145 3.711 0.562 3.063 - 4TET C78 146 3.701 0.486 2.945 - 4TET C79 147 3.897 0.177 3.032 - 4TET C80 148 4.025 0.158 3.086 - 4TET C81 149 4.082 0.030 3.100 - 4TET C82 150 4.018 -0.080 3.040 - 4TET C83 151 3.889 -0.069 2.982 - 4TET C84 152 3.832 0.061 2.982 - 4TET C85 153 3.826 -0.185 2.905 - 4TET N4 154 3.840 -0.145 2.767 - 4TET C86 155 3.682 -0.215 2.952 - 4TET C87 156 3.855 0.256 2.731 - 4TET C88 157 3.837 0.184 2.614 - 4TET H58 158 3.492 0.145 2.629 - 4TET H59 159 3.534 0.290 2.830 - 4TET H60 160 3.896 0.342 3.243 - 4TET H61 161 3.780 0.756 3.399 - 4TET H62 162 3.625 0.713 3.324 - 4TET H63 163 3.766 0.771 3.225 - 4TET H64 164 3.666 0.660 3.063 - 4TET H65 165 3.657 0.530 2.856 - 4TET H66 166 4.070 0.247 3.130 - 4TET H67 167 4.178 0.022 3.150 - 4TET H68 168 4.069 -0.175 3.027 - 4TET H69 169 3.730 0.071 2.945 - 4TET H70 170 3.884 -0.275 2.931 - 4TET H71 171 3.774 -0.081 2.724 - 4TET H72 172 3.686 -0.268 3.047 - 4TET H73 173 3.627 -0.272 2.876 - 4TET H74 174 3.630 -0.119 2.958 - 4TET H75 175 3.955 0.283 2.764 - 4TET H76 176 3.919 0.163 2.547 - 5CAP C89 177 3.678 0.911 1.813 - 5CAP O9 178 3.707 1.003 1.921 - 5CAP H77 179 3.769 0.866 1.772 - 5CAP H78 180 3.622 0.965 1.736 - 5CAP H79 181 3.628 0.820 1.847 - 6CAP C90 182 4.162 -0.358 2.562 - 6CAP C91 183 4.184 -0.262 2.683 - 6CAP C92 184 4.242 -0.121 2.642 - 6CAP C93 185 4.282 -0.325 2.782 - 6CAP O10 186 4.056 -0.247 2.749 - 6CAP C94 187 3.957 -0.167 2.697 - 6CAP O11 188 3.960 -0.124 2.584 - 6CAP H80 189 4.252 -0.398 2.515 - 6CAP H81 190 4.108 -0.300 2.485 - 6CAP H82 191 4.105 -0.443 2.598 - 6CAP H83 192 4.199 -0.084 2.549 - 6CAP H84 193 4.347 -0.124 2.611 - 6CAP H85 194 4.238 -0.043 2.720 - 6CAP H86 195 4.295 -0.269 2.876 - 6CAP H87 196 4.241 -0.422 2.808 - 6CAP H88 197 4.381 -0.341 2.740 - 4.33418 4.33418 4.33418 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148800.0 - 197 - 1TET C1 1 3.351 1.229 2.192 - 1TET O1 2 3.278 1.330 2.168 - 1TET C2 3 3.476 1.251 2.260 - 1TET C3 4 3.561 1.149 2.304 - 1TET C4 5 3.678 1.165 2.381 - 1TET C5 6 3.726 1.299 2.411 - 1TET C6 7 3.849 1.330 2.482 - 1TET C7 8 3.890 1.247 2.593 - 1TET C8 9 4.017 1.273 2.645 - 1TET C9 10 4.104 1.373 2.597 - 1TET O2 11 4.220 1.384 2.660 - 1TET C10 12 4.316 1.475 2.605 - 1TET C11 13 4.060 1.463 2.492 - 1TET C12 14 3.933 1.439 2.439 - 1TET C13 15 3.808 1.144 2.651 - 1TET C14 16 3.686 1.180 2.716 - 1TET C15 17 3.601 1.084 2.773 - 1TET C16 18 3.635 0.946 2.768 - 1TET C17 19 3.759 0.909 2.701 - 1TET C18 20 3.841 1.007 2.643 - 1TET C19 21 3.783 0.764 2.662 - 1TET N1 22 3.669 0.723 2.581 - 1TET C20 23 3.785 0.669 2.783 - 1TET C21 24 3.641 1.402 2.362 - 1TET C22 25 3.521 1.379 2.291 - 1TET H1 26 3.528 1.050 2.273 - 1TET H2 27 3.739 1.078 2.406 - 1TET H3 28 4.050 1.226 2.737 - 1TET H4 29 4.407 1.460 2.664 - 1TET H5 30 4.275 1.576 2.621 - 1TET H6 31 4.341 1.463 2.499 - 1TET H7 32 4.123 1.536 2.443 - 1TET H8 33 3.920 1.498 2.350 - 1TET H9 34 3.663 1.287 2.714 - 1TET H10 35 3.504 1.106 2.818 - 1TET H11 36 3.566 0.869 2.801 - 1TET H12 37 3.931 0.979 2.588 - 1TET H13 38 3.877 0.751 2.609 - 1TET H14 39 3.578 0.699 2.621 - 1TET H15 40 3.708 0.701 2.854 - 1TET H16 41 3.880 0.676 2.837 - 1TET H17 42 3.772 0.565 2.753 - 1TET H18 43 3.664 1.507 2.378 - 1TET H19 44 3.459 1.462 2.260 - 2TET C23 45 3.663 0.752 2.443 - 2TET O3 46 3.768 0.799 2.391 - 2TET C24 47 3.554 0.735 2.356 - 2TET C25 48 3.429 0.763 2.400 - 2TET C26 49 3.317 0.751 2.312 - 2TET C27 50 3.335 0.711 2.175 - 2TET C28 51 3.216 0.706 2.085 - 2TET C29 52 3.094 0.645 2.121 - 2TET C30 53 2.991 0.664 2.019 - 2TET C31 54 3.002 0.728 1.891 - 2TET O4 55 2.885 0.737 1.817 - 2TET C32 56 2.893 0.781 1.684 - 2TET C33 57 3.127 0.774 1.859 - 2TET C34 58 3.228 0.768 1.959 - 2TET C35 59 3.066 0.570 2.246 - 2TET C36 60 2.950 0.602 2.317 - 2TET C37 61 2.926 0.543 2.444 - 2TET C38 62 3.018 0.449 2.500 - 2TET C39 63 3.136 0.426 2.434 - 2TET C40 64 3.153 0.482 2.305 - 2TET C41 65 3.239 0.330 2.494 - 2TET N2 66 3.364 0.332 2.422 - 2TET C42 67 3.190 0.185 2.490 - 2TET C43 68 3.466 0.687 2.131 - 2TET C44 69 3.574 0.687 2.224 - 2TET H20 70 3.406 0.797 2.500 - 2TET H21 71 3.221 0.767 2.360 - 2TET H22 72 2.894 0.626 2.048 - 2TET H23 73 2.797 0.757 1.635 - 2TET H24 74 2.979 0.744 1.630 - 2TET H25 75 2.892 0.890 1.690 - 2TET H26 76 3.149 0.812 1.761 - 2TET H27 77 3.322 0.815 1.931 - 2TET H28 78 2.875 0.664 2.269 - 2TET H29 79 2.833 0.568 2.493 - 2TET H30 80 2.994 0.419 2.602 - 2TET H31 81 3.241 0.463 2.244 - 2TET H32 82 3.253 0.362 2.598 - 2TET H33 83 3.379 0.252 2.360 - 2TET H34 84 3.146 0.171 2.391 - 2TET H35 85 3.107 0.172 2.561 - 2TET H36 86 3.263 0.107 2.510 - 2TET H37 87 3.470 0.666 2.024 - 2TET H38 88 3.676 0.666 2.195 - 3TET C45 89 3.473 0.400 2.464 - 3TET O5 90 3.457 0.484 2.559 - 3TET C46 91 3.589 0.395 2.377 - 3TET C47 92 3.719 0.435 2.413 - 3TET C48 93 3.823 0.440 2.313 - 3TET C49 94 3.796 0.395 2.178 - 3TET C50 95 3.901 0.406 2.082 - 3TET C51 96 3.940 0.292 2.012 - 3TET C52 97 4.064 0.307 1.934 - 3TET C53 98 4.137 0.429 1.931 - 3TET O6 99 4.255 0.458 1.859 - 3TET C54 100 4.322 0.356 1.787 - 3TET C55 101 4.086 0.535 2.004 - 3TET C56 102 3.969 0.526 2.078 - 3TET C57 103 3.871 0.161 2.012 - 3TET C58 104 3.810 0.111 1.893 - 3TET C59 105 3.759 -0.016 1.888 - 3TET C60 106 3.765 -0.098 2.009 - 3TET C61 107 3.834 -0.059 2.120 - 3TET C62 108 3.882 0.075 2.122 - 3TET C63 109 3.837 -0.143 2.244 - 3TET N3 110 3.810 -0.068 2.361 - 3TET C64 111 3.976 -0.206 2.255 - 3TET C65 112 3.668 0.352 2.151 - 3TET C66 113 3.566 0.355 2.245 - 3TET H39 114 3.748 0.471 2.511 - 3TET H40 115 3.921 0.478 2.335 - 3TET H41 116 4.107 0.223 1.882 - 3TET H42 117 4.248 0.297 1.731 - 3TET H43 118 4.383 0.289 1.848 - 3TET H44 119 4.388 0.409 1.717 - 3TET H45 120 4.142 0.628 2.004 - 3TET H46 121 3.937 0.612 2.136 - 3TET H47 122 3.806 0.166 1.799 - 3TET H48 123 3.707 -0.063 1.804 - 3TET H49 124 3.720 -0.196 1.998 - 3TET H50 125 3.924 0.116 2.214 - 3TET H51 126 3.760 -0.221 2.245 - 3TET H52 127 3.877 -0.071 2.438 - 3TET H53 128 3.999 -0.234 2.358 - 3TET H54 129 4.055 -0.137 2.225 - 3TET H55 130 3.990 -0.299 2.199 - 3TET H56 131 3.636 0.317 2.053 - 3TET H57 132 3.465 0.338 2.209 - 4TET C67 133 3.693 -0.011 2.406 - 4TET O7 134 3.587 -0.041 2.355 - 4TET C68 135 3.682 0.073 2.528 - 4TET C69 136 3.570 0.093 2.599 - 4TET C70 137 3.566 0.192 2.706 - 4TET C71 138 3.680 0.254 2.749 - 4TET C72 139 3.688 0.335 2.872 - 4TET C73 140 3.790 0.335 2.975 - 4TET C74 141 3.774 0.420 3.083 - 4TET C75 142 3.661 0.506 3.098 - 4TET O8 143 3.643 0.583 3.204 - 4TET C76 144 3.759 0.618 3.285 - 4TET C77 145 3.566 0.507 2.995 - 4TET C78 146 3.576 0.424 2.891 - 4TET C79 147 3.910 0.246 2.972 - 4TET C80 148 4.034 0.297 3.004 - 4TET C81 149 4.150 0.213 3.012 - 4TET C82 150 4.136 0.077 2.997 - 4TET C83 151 4.010 0.020 2.960 - 4TET C84 152 3.905 0.107 2.947 - 4TET C85 153 4.005 -0.126 2.926 - 4TET N4 154 3.976 -0.145 2.785 - 4TET C86 155 3.899 -0.200 3.000 - 4TET C87 156 3.801 0.231 2.679 - 4TET C88 157 3.802 0.139 2.568 - 4TET H58 158 3.481 0.045 2.560 - 4TET H59 159 3.471 0.214 2.752 - 4TET H60 160 3.851 0.421 3.160 - 4TET H61 161 3.809 0.533 3.332 - 4TET H62 162 3.726 0.683 3.367 - 4TET H63 163 3.831 0.676 3.226 - 4TET H64 164 3.484 0.576 2.998 - 4TET H65 165 3.494 0.429 2.821 - 4TET H66 166 4.037 0.402 3.034 - 4TET H67 167 4.245 0.262 3.032 - 4TET H68 168 4.231 0.025 2.997 - 4TET H69 169 3.809 0.066 2.917 - 4TET H70 170 4.096 -0.179 2.952 - 4TET H71 171 3.877 -0.154 2.759 - 4TET H72 172 3.883 -0.304 2.971 - 4TET H73 173 3.801 -0.155 2.984 - 4TET H74 174 3.922 -0.202 3.107 - 4TET H75 175 3.894 0.282 2.702 - 4TET H76 176 3.897 0.132 2.516 - 5CAP C89 177 3.218 1.082 2.068 - 5CAP O9 178 3.313 1.106 2.168 - 5CAP H77 179 3.270 1.041 1.982 - 5CAP H78 180 3.162 1.169 2.032 - 5CAP H79 181 3.143 1.009 2.098 - 6CAP C90 182 4.408 0.024 2.737 - 6CAP C91 183 4.275 -0.003 2.656 - 6CAP C92 184 4.309 -0.074 2.520 - 6CAP C93 185 4.216 0.129 2.628 - 6CAP O10 186 4.193 -0.090 2.730 - 6CAP C94 187 4.067 -0.107 2.691 - 6CAP O11 188 4.019 -0.086 2.577 - 6CAP H80 189 4.479 0.080 2.675 - 6CAP H81 190 4.459 -0.070 2.756 - 6CAP H82 191 4.381 0.075 2.829 - 6CAP H83 192 4.396 -0.020 2.478 - 6CAP H84 193 4.225 -0.066 2.452 - 6CAP H85 194 4.325 -0.181 2.537 - 6CAP H86 195 4.136 0.125 2.554 - 6CAP H87 196 4.168 0.163 2.721 - 6CAP H88 197 4.290 0.198 2.586 - 4.32077 4.32077 4.32077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 149000.0 - 197 - 1TET C1 1 4.133 1.702 2.348 - 1TET O1 2 4.200 1.628 2.421 - 1TET C2 3 3.990 1.725 2.391 - 1TET C3 4 3.933 1.661 2.496 - 1TET C4 5 3.798 1.684 2.547 - 1TET C5 6 3.714 1.775 2.483 - 1TET C6 7 3.574 1.800 2.524 - 1TET C7 8 3.480 1.698 2.546 - 1TET C8 9 3.345 1.725 2.575 - 1TET C9 10 3.298 1.855 2.578 - 1TET O2 11 3.164 1.894 2.601 - 1TET C10 12 3.069 1.799 2.559 - 1TET C11 13 3.389 1.959 2.554 - 1TET C12 14 3.533 1.935 2.530 - 1TET C13 15 3.516 1.561 2.553 - 1TET C14 16 3.504 1.488 2.675 - 1TET C15 17 3.562 1.364 2.690 - 1TET C16 18 3.620 1.295 2.580 - 1TET C17 19 3.639 1.365 2.461 - 1TET C18 20 3.589 1.499 2.448 - 1TET C19 21 3.695 1.302 2.336 - 1TET N1 22 3.602 1.190 2.303 - 1TET C20 23 3.834 1.249 2.358 - 1TET C21 24 3.775 1.844 2.370 - 1TET C22 25 3.911 1.822 2.328 - 1TET H1 26 3.998 1.595 2.552 - 1TET H2 27 3.757 1.626 2.628 - 1TET H3 28 3.276 1.647 2.604 - 1TET H4 29 3.067 1.710 2.621 - 1TET H5 30 3.079 1.770 2.454 - 1TET H6 31 2.969 1.844 2.570 - 1TET H7 32 3.360 2.064 2.552 - 1TET H8 33 3.607 2.013 2.517 - 1TET H9 34 3.463 1.532 2.767 - 1TET H10 35 3.553 1.308 2.783 - 1TET H11 36 3.650 1.191 2.595 - 1TET H12 37 3.607 1.552 2.355 - 1TET H13 38 3.705 1.377 2.257 - 1TET H14 39 3.602 1.109 2.365 - 1TET H15 40 3.897 1.333 2.386 - 1TET H16 41 3.879 1.217 2.263 - 1TET H17 42 3.848 1.174 2.437 - 1TET H18 43 3.709 1.914 2.321 - 1TET H19 44 3.945 1.881 2.244 - 2TET C23 45 3.516 1.180 2.192 - 2TET O3 46 3.492 1.283 2.130 - 2TET C24 47 3.444 1.064 2.149 - 2TET C25 48 3.489 0.932 2.182 - 2TET C26 49 3.420 0.816 2.138 - 2TET C27 50 3.301 0.830 2.061 - 2TET C28 51 3.220 0.716 2.014 - 2TET C29 52 3.177 0.604 2.089 - 2TET C30 53 3.102 0.507 2.031 - 2TET C31 54 3.055 0.515 1.894 - 2TET O4 55 2.970 0.426 1.839 - 2TET C32 56 2.867 0.469 1.743 - 2TET C33 57 3.101 0.622 1.820 - 2TET C34 58 3.181 0.717 1.875 - 2TET C35 59 3.215 0.587 2.231 - 2TET C36 60 3.202 0.693 2.326 - 2TET C37 61 3.215 0.668 2.459 - 2TET C38 62 3.264 0.544 2.506 - 2TET C39 63 3.286 0.436 2.417 - 2TET C40 64 3.257 0.462 2.282 - 2TET C41 65 3.341 0.303 2.465 - 2TET N2 66 3.480 0.296 2.422 - 2TET C42 67 3.261 0.184 2.408 - 2TET C43 68 3.261 0.960 2.029 - 2TET C44 69 3.330 1.072 2.071 - 2TET H20 70 3.575 0.920 2.247 - 2TET H21 71 3.455 0.719 2.171 - 2TET H22 72 3.075 0.427 2.099 - 2TET H23 73 2.906 0.510 1.649 - 2TET H24 74 2.806 0.547 1.787 - 2TET H25 75 2.806 0.377 1.733 - 2TET H26 76 3.072 0.634 1.716 - 2TET H27 77 3.202 0.804 1.815 - 2TET H28 78 3.164 0.791 2.297 - 2TET H29 79 3.198 0.741 2.537 - 2TET H30 80 3.289 0.529 2.611 - 2TET H31 81 3.275 0.383 2.209 - 2TET H32 82 3.337 0.297 2.573 - 2TET H33 83 3.491 0.285 2.322 - 2TET H34 84 3.316 0.096 2.444 - 2TET H35 85 3.260 0.176 2.298 - 2TET H36 86 3.164 0.178 2.457 - 2TET H37 87 3.178 0.968 1.959 - 2TET H38 88 3.291 1.169 2.040 - 3TET C45 89 3.599 0.314 2.494 - 3TET O5 90 3.584 0.330 2.614 - 3TET C46 91 3.728 0.308 2.427 - 3TET C47 92 3.850 0.298 2.503 - 3TET C48 93 3.974 0.286 2.435 - 3TET C49 94 3.986 0.288 2.298 - 3TET C50 95 4.120 0.277 2.227 - 3TET C51 96 4.138 0.196 2.115 - 3TET C52 97 4.260 0.213 2.051 - 3TET C53 98 4.362 0.284 2.101 - 3TET O6 99 4.480 0.290 2.025 - 3TET C54 100 4.591 0.366 2.073 - 3TET C55 101 4.350 0.347 2.225 - 3TET C56 102 4.221 0.358 2.279 - 3TET C57 103 4.046 0.089 2.070 - 3TET C58 104 4.012 0.082 1.933 - 3TET C59 105 3.930 -0.021 1.883 - 3TET C60 106 3.886 -0.120 1.969 - 3TET C61 107 3.915 -0.114 2.108 - 3TET C62 108 4.000 -0.011 2.161 - 3TET C63 109 3.853 -0.214 2.197 - 3TET N3 110 3.842 -0.176 2.338 - 3TET C64 111 3.934 -0.338 2.196 - 3TET C65 112 3.864 0.293 2.224 - 3TET C66 113 3.738 0.305 2.286 - 3TET H39 114 3.846 0.299 2.612 - 3TET H40 115 4.055 0.282 2.505 - 3TET H41 116 4.276 0.155 1.960 - 3TET H42 117 4.679 0.349 2.012 - 3TET H43 118 4.622 0.335 2.173 - 3TET H44 119 4.564 0.472 2.080 - 3TET H45 120 4.432 0.404 2.267 - 3TET H46 121 4.212 0.421 2.367 - 3TET H47 122 4.061 0.152 1.865 - 3TET H48 123 3.913 -0.037 1.777 - 3TET H49 124 3.814 -0.192 1.932 - 3TET H50 125 4.022 -0.004 2.267 - 3TET H51 126 3.751 -0.233 2.163 - 3TET H52 127 3.924 -0.202 2.394 - 3TET H53 128 3.885 -0.409 2.264 - 3TET H54 129 4.038 -0.319 2.228 - 3TET H55 130 3.932 -0.388 2.099 - 3TET H56 131 3.857 0.275 2.118 - 3TET H57 132 3.652 0.306 2.219 - 4TET C67 133 3.734 -0.110 2.389 - 4TET O7 134 3.634 -0.101 2.320 - 4TET C68 135 3.729 -0.070 2.525 - 4TET C69 136 3.611 -0.017 2.577 - 4TET C70 137 3.616 0.050 2.703 - 4TET C71 138 3.727 0.048 2.782 - 4TET C72 139 3.727 0.114 2.918 - 4TET C73 140 3.775 0.055 3.040 - 4TET C74 141 3.778 0.132 3.155 - 4TET C75 142 3.724 0.260 3.162 - 4TET O8 143 3.714 0.338 3.276 - 4TET C76 144 3.832 0.330 3.358 - 4TET C77 145 3.671 0.314 3.046 - 4TET C78 146 3.674 0.242 2.929 - 4TET C79 147 3.813 -0.092 3.046 - 4TET C80 148 3.929 -0.129 3.115 - 4TET C81 149 3.977 -0.258 3.104 - 4TET C82 150 3.905 -0.352 3.035 - 4TET C83 151 3.784 -0.318 2.970 - 4TET C84 152 3.736 -0.186 2.978 - 4TET C85 153 3.719 -0.424 2.884 - 4TET N4 154 3.748 -0.393 2.744 - 4TET C86 155 3.572 -0.435 2.906 - 4TET C87 156 3.844 -0.005 2.729 - 4TET C88 157 3.845 -0.061 2.601 - 4TET H58 158 3.518 -0.008 2.521 - 4TET H59 159 3.522 0.087 2.744 - 4TET H60 160 3.810 0.077 3.243 - 4TET H61 161 3.845 0.235 3.409 - 4TET H62 162 3.840 0.399 3.443 - 4TET H63 163 3.921 0.345 3.297 - 4TET H64 164 3.624 0.411 3.052 - 4TET H65 165 3.647 0.294 2.837 - 4TET H66 166 3.989 -0.058 3.173 - 4TET H67 167 4.078 -0.284 3.138 - 4TET H68 168 3.954 -0.449 3.024 - 4TET H69 169 3.650 -0.154 2.922 - 4TET H70 170 3.751 -0.525 2.914 - 4TET H71 171 3.720 -0.299 2.718 - 4TET H72 172 3.549 -0.455 3.011 - 4TET H73 173 3.537 -0.516 2.843 - 4TET H74 174 3.521 -0.346 2.868 - 4TET H75 175 3.934 -0.009 2.790 - 4TET H76 176 3.939 -0.094 2.559 - 5CAP C89 177 4.291 1.716 2.178 - 5CAP O9 178 4.176 1.765 2.242 - 5CAP H77 179 4.284 1.738 2.071 - 5CAP H78 180 4.297 1.607 2.191 - 5CAP H79 181 4.378 1.762 2.226 - 6CAP C90 182 4.119 -0.668 2.754 - 6CAP C91 183 4.079 -0.543 2.674 - 6CAP C92 184 4.077 -0.586 2.519 - 6CAP C93 185 4.178 -0.433 2.687 - 6CAP O10 186 3.960 -0.504 2.736 - 6CAP C94 187 3.874 -0.416 2.682 - 6CAP O11 188 3.889 -0.360 2.575 - 6CAP H80 189 4.112 -0.647 2.861 - 6CAP H81 190 4.221 -0.702 2.733 - 6CAP H82 191 4.047 -0.746 2.729 - 6CAP H83 192 4.065 -0.504 2.447 - 6CAP H84 193 3.996 -0.655 2.498 - 6CAP H85 194 4.171 -0.636 2.495 - 6CAP H86 195 4.135 -0.346 2.638 - 6CAP H87 196 4.198 -0.402 2.791 - 6CAP H88 197 4.275 -0.462 2.645 - 4.32872 4.32872 4.32872 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150000.0 - 197 - 1TET C1 1 3.372 1.187 2.232 - 1TET O1 2 3.250 1.174 2.246 - 1TET C2 3 3.459 1.204 2.352 - 1TET C3 4 3.416 1.181 2.484 - 1TET C4 5 3.498 1.208 2.592 - 1TET C5 6 3.623 1.267 2.580 - 1TET C6 7 3.705 1.310 2.695 - 1TET C7 8 3.839 1.264 2.719 - 1TET C8 9 3.907 1.316 2.833 - 1TET C9 10 3.848 1.406 2.924 - 1TET O2 11 3.930 1.450 3.032 - 1TET C10 12 3.883 1.543 3.129 - 1TET C11 13 3.721 1.460 2.890 - 1TET C12 14 3.647 1.406 2.785 - 1TET C13 15 3.903 1.161 2.636 - 1TET C14 16 4.035 1.181 2.585 - 1TET C15 17 4.101 1.082 2.509 - 1TET C16 18 4.038 0.961 2.491 - 1TET C17 19 3.906 0.935 2.543 - 1TET C18 20 3.840 1.033 2.614 - 1TET C19 21 3.855 0.793 2.531 - 1TET N1 22 3.741 0.793 2.447 - 1TET C20 23 3.820 0.727 2.663 - 1TET C21 24 3.671 1.278 2.446 - 1TET C22 25 3.587 1.255 2.338 - 1TET H1 26 3.317 1.138 2.497 - 1TET H2 27 3.455 1.185 2.689 - 1TET H3 28 4.005 1.279 2.861 - 1TET H4 29 3.853 1.638 3.083 - 1TET H5 30 3.963 1.575 3.198 - 1TET H6 31 3.803 1.498 3.189 - 1TET H7 32 3.670 1.532 2.953 - 1TET H8 33 3.551 1.444 2.752 - 1TET H9 34 4.089 1.273 2.605 - 1TET H10 35 4.203 1.106 2.477 - 1TET H11 36 4.089 0.883 2.434 - 1TET H12 37 3.739 1.019 2.648 - 1TET H13 38 3.934 0.736 2.483 - 1TET H14 39 3.650 0.825 2.483 - 1TET H15 40 3.808 0.619 2.655 - 1TET H16 41 3.728 0.771 2.704 - 1TET H17 42 3.902 0.755 2.730 - 1TET H18 43 3.773 1.313 2.429 - 1TET H19 44 3.628 1.274 2.239 - 2TET C23 45 3.740 0.765 2.313 - 2TET O3 46 3.848 0.750 2.256 - 2TET C24 47 3.614 0.742 2.238 - 2TET C25 48 3.496 0.798 2.282 - 2TET C26 49 3.375 0.767 2.220 - 2TET C27 50 3.370 0.689 2.099 - 2TET C28 51 3.245 0.667 2.019 - 2TET C29 52 3.122 0.625 2.074 - 2TET C30 53 3.015 0.600 1.984 - 2TET C31 54 3.018 0.629 1.846 - 2TET O4 55 2.900 0.612 1.780 - 2TET C32 56 2.900 0.658 1.644 - 2TET C33 57 3.137 0.681 1.801 - 2TET C34 58 3.246 0.697 1.885 - 2TET C35 59 3.101 0.591 2.214 - 2TET C36 60 2.996 0.642 2.283 - 2TET C37 61 2.967 0.600 2.414 - 2TET C38 62 3.055 0.516 2.482 - 2TET C39 63 3.165 0.460 2.417 - 2TET C40 64 3.189 0.499 2.281 - 2TET C41 65 3.257 0.360 2.487 - 2TET N2 66 3.376 0.335 2.414 - 2TET C42 67 3.187 0.224 2.489 - 2TET C43 68 3.493 0.639 2.049 - 2TET C44 69 3.610 0.668 2.115 - 2TET H20 70 3.495 0.870 2.362 - 2TET H21 71 3.283 0.811 2.257 - 2TET H22 72 2.927 0.559 2.032 - 2TET H23 73 2.946 0.578 1.585 - 2TET H24 74 2.953 0.753 1.631 - 2TET H25 75 2.797 0.667 1.607 - 2TET H26 76 3.160 0.699 1.697 - 2TET H27 77 3.337 0.739 1.845 - 2TET H28 78 2.927 0.706 2.230 - 2TET H29 79 2.875 0.638 2.459 - 2TET H30 80 3.035 0.478 2.581 - 2TET H31 81 3.266 0.445 2.228 - 2TET H32 82 3.284 0.389 2.589 - 2TET H33 83 3.388 0.251 2.358 - 2TET H34 84 3.251 0.140 2.518 - 2TET H35 85 3.137 0.210 2.393 - 2TET H36 86 3.114 0.236 2.569 - 2TET H37 87 3.496 0.593 1.951 - 2TET H38 88 3.705 0.633 2.075 - 3TET C45 89 3.487 0.416 2.420 - 3TET O5 90 3.484 0.507 2.507 - 3TET C46 91 3.612 0.386 2.346 - 3TET C47 92 3.734 0.435 2.388 - 3TET C48 93 3.852 0.417 2.317 - 3TET C49 94 3.849 0.352 2.188 - 3TET C50 95 3.970 0.331 2.105 - 3TET C51 96 4.002 0.213 2.041 - 3TET C52 97 4.123 0.204 1.967 - 3TET C53 98 4.211 0.313 1.964 - 3TET O6 99 4.329 0.325 1.898 - 3TET C54 100 4.375 0.214 1.815 - 3TET C55 101 4.183 0.427 2.042 - 3TET C56 102 4.061 0.441 2.106 - 3TET C57 103 3.917 0.093 2.029 - 3TET C58 104 3.867 0.053 1.910 - 3TET C59 105 3.781 -0.057 1.899 - 3TET C60 106 3.744 -0.120 2.014 - 3TET C61 107 3.786 -0.083 2.143 - 3TET C62 108 3.876 0.026 2.149 - 3TET C63 109 3.740 -0.159 2.267 - 3TET N3 110 3.757 -0.065 2.378 - 3TET C64 111 3.821 -0.283 2.295 - 3TET C65 112 3.727 0.306 2.147 - 3TET C66 113 3.606 0.328 2.217 - 3TET H39 114 3.743 0.499 2.476 - 3TET H40 115 3.941 0.465 2.359 - 3TET H41 116 4.153 0.111 1.921 - 3TET H42 117 4.372 0.119 1.871 - 3TET H43 118 4.478 0.224 1.780 - 3TET H44 119 4.311 0.201 1.726 - 3TET H45 120 4.252 0.511 2.043 - 3TET H46 121 4.028 0.534 2.149 - 3TET H47 122 3.886 0.111 1.821 - 3TET H48 123 3.747 -0.095 1.804 - 3TET H49 124 3.676 -0.205 2.007 - 3TET H50 125 3.919 0.057 2.244 - 3TET H51 126 3.636 -0.193 2.258 - 3TET H52 127 3.827 -0.088 2.449 - 3TET H53 128 3.815 -0.349 2.208 - 3TET H54 129 3.788 -0.327 2.389 - 3TET H55 130 3.927 -0.259 2.313 - 3TET H56 131 3.727 0.258 2.051 - 3TET H57 132 3.517 0.281 2.178 - 4TET C67 133 3.652 0.017 2.419 - 4TET O7 134 3.544 0.013 2.365 - 4TET C68 135 3.674 0.118 2.531 - 4TET C69 136 3.568 0.153 2.610 - 4TET C70 137 3.588 0.243 2.716 - 4TET C71 138 3.709 0.309 2.744 - 4TET C72 139 3.721 0.419 2.842 - 4TET C73 140 3.820 0.424 2.942 - 4TET C74 141 3.826 0.535 3.024 - 4TET C75 142 3.735 0.637 3.021 - 4TET O8 143 3.739 0.747 3.104 - 4TET C76 144 3.860 0.825 3.090 - 4TET C77 145 3.625 0.624 2.937 - 4TET C78 146 3.627 0.518 2.843 - 4TET C79 147 3.930 0.325 2.952 - 4TET C80 148 4.067 0.365 2.940 - 4TET C81 149 4.169 0.266 2.952 - 4TET C82 150 4.135 0.130 2.974 - 4TET C83 151 4.001 0.089 2.967 - 4TET C84 152 3.897 0.189 2.956 - 4TET C85 153 3.965 -0.063 2.974 - 4TET N4 154 3.888 -0.092 2.853 - 4TET C86 155 3.871 -0.102 3.090 - 4TET C87 156 3.817 0.276 2.660 - 4TET C88 157 3.799 0.183 2.556 - 4TET H58 158 3.469 0.108 2.600 - 4TET H59 159 3.501 0.262 2.777 - 4TET H60 160 3.912 0.532 3.090 - 4TET H61 161 3.853 0.886 3.000 - 4TET H62 162 3.954 0.768 3.083 - 4TET H63 163 3.859 0.898 3.171 - 4TET H64 164 3.545 0.698 2.936 - 4TET H65 165 3.548 0.518 2.769 - 4TET H66 166 4.089 0.471 2.931 - 4TET H67 167 4.273 0.295 2.947 - 4TET H68 168 4.222 0.064 2.979 - 4TET H69 169 3.792 0.159 2.962 - 4TET H70 170 4.058 -0.122 2.982 - 4TET H71 171 3.800 -0.044 2.834 - 4TET H72 172 3.867 -0.210 3.110 - 4TET H73 173 3.771 -0.063 3.069 - 4TET H74 174 3.908 -0.064 3.186 - 4TET H75 175 3.913 0.325 2.678 - 4TET H76 176 3.880 0.175 2.484 - 5CAP C89 177 3.361 1.183 1.998 - 5CAP O9 178 3.441 1.184 2.117 - 5CAP H77 179 3.271 1.246 1.998 - 5CAP H78 180 3.334 1.078 1.983 - 5CAP H79 181 3.425 1.216 1.915 - 6CAP C90 182 4.173 -0.227 2.548 - 6CAP C91 183 4.163 -0.086 2.602 - 6CAP C92 184 4.100 0.011 2.495 - 6CAP C93 185 4.302 -0.026 2.616 - 6CAP O10 186 4.095 -0.100 2.732 - 6CAP C94 187 3.957 -0.105 2.740 - 6CAP O11 188 3.878 -0.129 2.646 - 6CAP H80 189 4.229 -0.225 2.454 - 6CAP H81 190 4.073 -0.262 2.523 - 6CAP H82 191 4.219 -0.287 2.627 - 6CAP H83 192 4.168 0.024 2.411 - 6CAP H84 193 4.085 0.114 2.531 - 6CAP H85 194 4.006 -0.029 2.454 - 6CAP H86 195 4.363 -0.040 2.526 - 6CAP H87 196 4.299 0.080 2.642 - 6CAP H88 197 4.360 -0.073 2.696 - 4.33191 4.33191 4.33191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150200.0 - 197 - 1TET C1 1 3.794 1.862 2.424 - 1TET O1 2 3.891 1.854 2.349 - 1TET C2 3 3.784 1.748 2.515 - 1TET C3 4 3.876 1.646 2.516 - 1TET C4 5 3.872 1.541 2.616 - 1TET C5 6 3.779 1.546 2.720 - 1TET C6 7 3.772 1.438 2.822 - 1TET C7 8 3.773 1.302 2.790 - 1TET C8 9 3.792 1.204 2.891 - 1TET C9 10 3.791 1.237 3.022 - 1TET O2 11 3.793 1.141 3.124 - 1TET C10 12 3.845 1.182 3.252 - 1TET C11 13 3.783 1.378 3.054 - 1TET C12 14 3.770 1.474 2.950 - 1TET C13 15 3.768 1.250 2.659 - 1TET C14 16 3.876 1.170 2.608 - 1TET C15 17 3.885 1.139 2.474 - 1TET C16 18 3.779 1.172 2.384 - 1TET C17 19 3.673 1.253 2.429 - 1TET C18 20 3.666 1.286 2.567 - 1TET C19 21 3.560 1.301 2.338 - 1TET N1 22 3.494 1.188 2.287 - 1TET C20 23 3.606 1.379 2.213 - 1TET C21 24 3.681 1.647 2.723 - 1TET C22 25 3.679 1.737 2.611 - 1TET H1 26 3.961 1.636 2.449 - 1TET H2 27 3.947 1.463 2.609 - 1TET H3 28 3.791 1.098 2.865 - 1TET H4 29 3.903 1.100 3.296 - 1TET H5 30 3.765 1.210 3.320 - 1TET H6 31 3.912 1.268 3.248 - 1TET H7 32 3.778 1.418 3.155 - 1TET H8 33 3.761 1.579 2.978 - 1TET H9 34 3.953 1.136 2.676 - 1TET H10 35 3.969 1.084 2.435 - 1TET H11 36 3.786 1.133 2.283 - 1TET H12 37 3.583 1.352 2.592 - 1TET H13 38 3.487 1.359 2.394 - 1TET H14 39 3.548 1.101 2.278 - 1TET H15 40 3.673 1.460 2.243 - 1TET H16 41 3.522 1.429 2.165 - 1TET H17 42 3.656 1.318 2.137 - 1TET H18 43 3.601 1.647 2.796 - 1TET H19 44 3.600 1.812 2.610 - 2TET C23 45 3.367 1.189 2.237 - 2TET O3 46 3.298 1.295 2.239 - 2TET C24 47 3.313 1.072 2.163 - 2TET C25 48 3.368 0.947 2.186 - 2TET C26 49 3.320 0.829 2.117 - 2TET C27 50 3.216 0.847 2.022 - 2TET C28 51 3.150 0.734 1.960 - 2TET C29 52 3.112 0.610 2.017 - 2TET C30 53 3.063 0.506 1.932 - 2TET C31 54 3.037 0.526 1.792 - 2TET O4 55 2.978 0.423 1.717 - 2TET C32 56 2.987 0.286 1.761 - 2TET C33 57 3.070 0.649 1.732 - 2TET C34 58 3.125 0.750 1.820 - 2TET C35 59 3.130 0.572 2.160 - 2TET C36 60 3.061 0.655 2.255 - 2TET C37 61 3.068 0.630 2.391 - 2TET C38 62 3.140 0.517 2.430 - 2TET C39 63 3.214 0.435 2.341 - 2TET C40 64 3.203 0.461 2.201 - 2TET C41 65 3.301 0.325 2.398 - 2TET N2 66 3.424 0.304 2.322 - 2TET C42 67 3.234 0.186 2.393 - 2TET C43 68 3.165 0.973 1.999 - 2TET C44 69 3.209 1.083 2.069 - 2TET H20 70 3.447 0.933 2.259 - 2TET H21 71 3.357 0.728 2.131 - 2TET H22 72 3.035 0.410 1.972 - 2TET H23 73 2.934 0.283 1.857 - 2TET H24 74 3.087 0.250 1.784 - 2TET H25 75 2.935 0.215 1.697 - 2TET H26 76 3.064 0.656 1.625 - 2TET H27 77 3.145 0.843 1.769 - 2TET H28 78 3.004 0.743 2.228 - 2TET H29 79 3.027 0.685 2.475 - 2TET H30 80 3.145 0.496 2.536 - 2TET H31 81 3.259 0.401 2.130 - 2TET H32 82 3.329 0.345 2.503 - 2TET H33 83 3.447 0.211 2.288 - 2TET H34 84 3.135 0.197 2.436 - 2TET H35 85 3.285 0.103 2.440 - 2TET H36 86 3.222 0.163 2.287 - 2TET H37 87 3.084 0.990 1.928 - 2TET H38 88 3.164 1.180 2.047 - 3TET C45 89 3.536 0.388 2.341 - 3TET O5 90 3.531 0.495 2.402 - 3TET C46 91 3.666 0.348 2.288 - 3TET C47 92 3.780 0.373 2.357 - 3TET C48 93 3.904 0.344 2.301 - 3TET C49 94 3.919 0.289 2.168 - 3TET C50 95 4.053 0.250 2.113 - 3TET C51 96 4.071 0.126 2.050 - 3TET C52 97 4.198 0.098 1.994 - 3TET C53 98 4.304 0.188 2.024 - 3TET O6 99 4.428 0.164 1.984 - 3TET C54 100 4.475 0.031 1.981 - 3TET C55 101 4.285 0.311 2.088 - 3TET C56 102 4.154 0.339 2.132 - 3TET C57 103 3.970 0.020 2.023 - 3TET C58 104 3.953 -0.028 1.890 - 3TET C59 105 3.854 -0.127 1.870 - 3TET C60 106 3.786 -0.185 1.977 - 3TET C61 107 3.805 -0.141 2.108 - 3TET C62 108 3.906 -0.044 2.131 - 3TET C63 109 3.723 -0.201 2.218 - 3TET N3 110 3.734 -0.130 2.346 - 3TET C64 111 3.759 -0.345 2.245 - 3TET C65 112 3.797 0.263 2.104 - 3TET C66 113 3.673 0.287 2.162 - 3TET H39 114 3.782 0.419 2.454 - 3TET H40 115 3.997 0.369 2.350 - 3TET H41 116 4.219 0.000 1.951 - 3TET H42 117 4.584 0.031 1.982 - 3TET H43 118 4.452 -0.026 1.891 - 3TET H44 119 4.441 -0.024 2.069 - 3TET H45 120 4.366 0.381 2.102 - 3TET H46 121 4.140 0.437 2.176 - 3TET H47 122 4.014 0.020 1.813 - 3TET H48 123 3.834 -0.157 1.768 - 3TET H49 124 3.724 -0.272 1.955 - 3TET H50 125 3.929 -0.009 2.231 - 3TET H51 126 3.619 -0.198 2.187 - 3TET H52 127 3.793 -0.173 2.417 - 3TET H53 128 3.685 -0.376 2.317 - 3TET H54 129 3.865 -0.358 2.273 - 3TET H55 130 3.742 -0.402 2.153 - 3TET H56 131 3.808 0.225 2.002 - 3TET H57 132 3.583 0.261 2.109 - 4TET C67 133 3.647 -0.030 2.388 - 4TET O7 134 3.552 -0.005 2.318 - 4TET C68 135 3.658 0.047 2.512 - 4TET C69 136 3.549 0.082 2.589 - 4TET C70 137 3.559 0.146 2.707 - 4TET C71 138 3.682 0.204 2.742 - 4TET C72 139 3.680 0.292 2.863 - 4TET C73 140 3.778 0.294 2.960 - 4TET C74 141 3.765 0.364 3.075 - 4TET C75 142 3.653 0.438 3.104 - 4TET O8 143 3.638 0.503 3.220 - 4TET C76 144 3.751 0.524 3.308 - 4TET C77 145 3.558 0.447 3.005 - 4TET C78 146 3.570 0.377 2.884 - 4TET C79 147 3.900 0.215 2.940 - 4TET C80 148 4.025 0.275 2.946 - 4TET C81 149 4.143 0.215 2.935 - 4TET C82 150 4.140 0.079 2.905 - 4TET C83 151 4.020 0.007 2.897 - 4TET C84 152 3.897 0.074 2.912 - 4TET C85 153 4.022 -0.138 2.869 - 4TET N4 154 3.947 -0.149 2.745 - 4TET C86 155 3.959 -0.235 2.970 - 4TET C87 156 3.795 0.181 2.661 - 4TET C88 157 3.782 0.099 2.550 - 4TET H58 158 3.452 0.043 2.559 - 4TET H59 159 3.473 0.148 2.772 - 4TET H60 160 3.837 0.343 3.152 - 4TET H61 161 3.838 0.560 3.252 - 4TET H62 162 3.774 0.428 3.354 - 4TET H63 163 3.726 0.593 3.389 - 4TET H64 164 3.482 0.523 3.018 - 4TET H65 165 3.502 0.377 2.799 - 4TET H66 166 4.029 0.383 2.952 - 4TET H67 167 4.237 0.270 2.942 - 4TET H68 168 4.234 0.024 2.898 - 4TET H69 169 3.808 0.015 2.899 - 4TET H70 170 4.123 -0.173 2.847 - 4TET H71 171 3.890 -0.072 2.707 - 4TET H72 172 3.991 -0.210 3.072 - 4TET H73 173 3.993 -0.337 2.950 - 4TET H74 174 3.850 -0.229 2.978 - 4TET H75 175 3.894 0.222 2.681 - 4TET H76 176 3.873 0.069 2.499 - 5CAP C89 177 3.707 2.059 2.324 - 5CAP O9 178 3.712 1.970 2.438 - 5CAP H77 179 3.621 2.127 2.332 - 5CAP H78 180 3.684 2.004 2.232 - 5CAP H79 181 3.800 2.113 2.310 - 6CAP C90 182 4.238 -0.505 2.673 - 6CAP C91 183 4.131 -0.431 2.591 - 6CAP C92 184 4.031 -0.527 2.525 - 6CAP C93 185 4.206 -0.341 2.496 - 6CAP O10 186 4.063 -0.353 2.692 - 6CAP C94 187 3.967 -0.258 2.659 - 6CAP O11 188 3.906 -0.249 2.554 - 6CAP H80 189 4.329 -0.444 2.687 - 6CAP H81 190 4.271 -0.594 2.618 - 6CAP H82 191 4.206 -0.542 2.770 - 6CAP H83 192 4.086 -0.587 2.451 - 6CAP H84 193 3.950 -0.471 2.477 - 6CAP H85 194 3.983 -0.602 2.591 - 6CAP H86 195 4.264 -0.268 2.555 - 6CAP H87 196 4.281 -0.395 2.436 - 6CAP H88 197 4.142 -0.296 2.420 - 4.32766 4.32766 4.32766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150400.0 - 197 - 1TET C1 1 3.384 1.170 2.013 - 1TET O1 2 3.455 1.180 1.918 - 1TET C2 3 3.430 1.229 2.143 - 1TET C3 4 3.368 1.197 2.267 - 1TET C4 5 3.421 1.239 2.386 - 1TET C5 6 3.543 1.305 2.395 - 1TET C6 7 3.606 1.347 2.530 - 1TET C7 8 3.743 1.336 2.562 - 1TET C8 9 3.792 1.391 2.682 - 1TET C9 10 3.708 1.463 2.768 - 1TET O2 11 3.751 1.524 2.884 - 1TET C10 12 3.877 1.589 2.877 - 1TET C11 13 3.575 1.469 2.736 - 1TET C12 14 3.520 1.414 2.620 - 1TET C13 15 3.841 1.266 2.471 - 1TET C14 16 3.955 1.335 2.427 - 1TET C15 17 4.046 1.263 2.345 - 1TET C16 18 4.028 1.136 2.304 - 1TET C17 19 3.910 1.067 2.345 - 1TET C18 20 3.812 1.135 2.424 - 1TET C19 21 3.896 0.923 2.293 - 1TET N1 22 3.759 0.908 2.243 - 1TET C20 23 3.932 0.820 2.404 - 1TET C21 24 3.603 1.343 2.274 - 1TET C22 25 3.548 1.303 2.154 - 1TET H1 26 3.281 1.132 2.268 - 1TET H2 27 3.362 1.221 2.476 - 1TET H3 28 3.898 1.384 2.705 - 1TET H4 29 3.894 1.655 2.963 - 1TET H5 30 3.885 1.654 2.791 - 1TET H6 31 3.963 1.523 2.867 - 1TET H7 32 3.507 1.530 2.794 - 1TET H8 33 3.413 1.431 2.609 - 1TET H9 34 3.970 1.434 2.468 - 1TET H10 35 4.140 1.307 2.317 - 1TET H11 36 4.105 1.080 2.253 - 1TET H12 37 3.722 1.084 2.455 - 1TET H13 38 3.972 0.912 2.214 - 1TET H14 39 3.685 0.965 2.284 - 1TET H15 40 4.039 0.822 2.424 - 1TET H16 41 3.918 0.721 2.359 - 1TET H17 42 3.876 0.837 2.496 - 1TET H18 43 3.696 1.400 2.281 - 1TET H19 44 3.607 1.315 2.063 - 2TET C23 45 3.719 0.809 2.158 - 2TET O3 46 3.808 0.753 2.097 - 2TET C24 47 3.579 0.773 2.130 - 2TET C25 48 3.539 0.678 2.033 - 2TET C26 49 3.403 0.650 2.001 - 2TET C27 50 3.307 0.716 2.077 - 2TET C28 51 3.170 0.707 2.031 - 2TET C29 52 3.063 0.688 2.123 - 2TET C30 53 2.930 0.693 2.069 - 2TET C31 54 2.902 0.700 1.933 - 2TET O4 55 2.778 0.707 1.877 - 2TET C32 56 2.725 0.580 1.852 - 2TET C33 57 3.013 0.707 1.847 - 2TET C34 58 3.145 0.719 1.893 - 2TET C35 59 3.093 0.670 2.269 - 2TET C36 60 3.024 0.744 2.369 - 2TET C37 61 3.027 0.707 2.500 - 2TET C38 62 3.109 0.598 2.536 - 2TET C39 63 3.191 0.528 2.444 - 2TET C40 64 3.175 0.563 2.308 - 2TET C41 65 3.288 0.414 2.486 - 2TET N2 66 3.424 0.417 2.424 - 2TET C42 67 3.216 0.280 2.444 - 2TET C43 68 3.342 0.816 2.162 - 2TET C44 69 3.474 0.844 2.191 - 2TET H20 70 3.615 0.620 1.982 - 2TET H21 71 3.377 0.572 1.930 - 2TET H22 72 2.852 0.682 2.144 - 2TET H23 73 2.780 0.527 1.775 - 2TET H24 74 2.626 0.586 1.806 - 2TET H25 75 2.715 0.523 1.945 - 2TET H26 76 2.985 0.702 1.742 - 2TET H27 77 3.231 0.724 1.826 - 2TET H28 78 2.966 0.831 2.340 - 2TET H29 79 2.955 0.752 2.569 - 2TET H30 80 3.127 0.552 2.633 - 2TET H31 81 3.230 0.502 2.239 - 2TET H32 82 3.302 0.419 2.593 - 2TET H33 83 3.453 0.348 2.356 - 2TET H34 84 3.115 0.276 2.486 - 2TET H35 85 3.268 0.195 2.487 - 2TET H36 86 3.212 0.274 2.335 - 2TET H37 87 3.273 0.888 2.205 - 2TET H38 88 3.490 0.921 2.266 - 3TET C45 89 3.529 0.482 2.487 - 3TET O5 90 3.516 0.541 2.594 - 3TET C46 91 3.664 0.469 2.432 - 3TET C47 92 3.778 0.472 2.514 - 3TET C48 93 3.907 0.457 2.458 - 3TET C49 94 3.933 0.439 2.321 - 3TET C50 95 4.065 0.422 2.259 - 3TET C51 96 4.097 0.320 2.165 - 3TET C52 97 4.228 0.313 2.115 - 3TET C53 98 4.331 0.403 2.154 - 3TET O6 99 4.458 0.394 2.108 - 3TET C54 100 4.486 0.349 1.977 - 3TET C55 101 4.296 0.501 2.251 - 3TET C56 102 4.162 0.510 2.304 - 3TET C57 103 4.009 0.224 2.119 - 3TET C58 104 3.959 0.237 1.985 - 3TET C59 105 3.859 0.148 1.940 - 3TET C60 106 3.803 0.053 2.028 - 3TET C61 107 3.851 0.043 2.161 - 3TET C62 108 3.951 0.127 2.201 - 3TET C63 109 3.788 -0.059 2.249 - 3TET N3 110 3.797 -0.013 2.388 - 3TET C64 111 3.847 -0.199 2.238 - 3TET C65 112 3.814 0.439 2.244 - 3TET C66 113 3.689 0.462 2.292 - 3TET H39 114 3.769 0.490 2.621 - 3TET H40 115 3.989 0.477 2.525 - 3TET H41 116 4.257 0.230 2.050 - 3TET H42 117 4.455 0.245 1.968 - 3TET H43 118 4.590 0.365 1.948 - 3TET H44 119 4.429 0.404 1.902 - 3TET H45 120 4.376 0.571 2.274 - 3TET H46 121 4.136 0.587 2.376 - 3TET H47 122 3.999 0.320 1.929 - 3TET H48 123 3.814 0.156 1.842 - 3TET H49 124 3.720 -0.001 1.983 - 3TET H50 125 3.990 0.126 2.303 - 3TET H51 126 3.684 -0.071 2.218 - 3TET H52 127 3.876 -0.044 2.445 - 3TET H53 128 3.953 -0.209 2.264 - 3TET H54 129 3.834 -0.237 2.135 - 3TET H55 130 3.785 -0.267 2.297 - 3TET H56 131 3.834 0.440 2.137 - 3TET H57 132 3.601 0.469 2.229 - 4TET C67 133 3.705 0.070 2.447 - 4TET O7 134 3.603 0.108 2.392 - 4TET C68 135 3.732 0.114 2.587 - 4TET C69 136 3.631 0.174 2.661 - 4TET C70 137 3.649 0.233 2.783 - 4TET C71 138 3.777 0.234 2.838 - 4TET C72 139 3.803 0.309 2.963 - 4TET C73 140 3.879 0.260 3.070 - 4TET C74 141 3.899 0.337 3.185 - 4TET C75 142 3.839 0.459 3.206 - 4TET O8 143 3.867 0.525 3.325 - 4TET C76 144 3.794 0.644 3.356 - 4TET C77 145 3.753 0.503 3.102 - 4TET C78 146 3.738 0.431 2.986 - 4TET C79 147 3.955 0.135 3.075 - 4TET C80 148 4.088 0.122 3.121 - 4TET C81 149 4.156 -0.002 3.108 - 4TET C82 150 4.093 -0.113 3.056 - 4TET C83 151 3.959 -0.107 3.013 - 4TET C84 152 3.897 0.018 3.021 - 4TET C85 153 3.889 -0.226 2.947 - 4TET N4 154 3.856 -0.187 2.816 - 4TET C86 155 3.763 -0.266 3.022 - 4TET C87 156 3.882 0.179 2.762 - 4TET C88 157 3.856 0.121 2.639 - 4TET H58 158 3.529 0.176 2.622 - 4TET H59 159 3.567 0.289 2.827 - 4TET H60 160 3.971 0.298 3.255 - 4TET H61 161 3.850 0.708 3.426 - 4TET H62 162 3.698 0.618 3.401 - 4TET H63 163 3.771 0.705 3.268 - 4TET H64 164 3.693 0.594 3.111 - 4TET H65 165 3.675 0.475 2.909 - 4TET H66 166 4.140 0.210 3.156 - 4TET H67 167 4.257 -0.016 3.146 - 4TET H68 168 4.140 -0.211 3.052 - 4TET H69 169 3.793 0.027 2.989 - 4TET H70 170 3.960 -0.309 2.935 - 4TET H71 171 3.813 -0.094 2.804 - 4TET H72 172 3.697 -0.183 3.050 - 4TET H73 173 3.788 -0.312 3.118 - 4TET H74 174 3.702 -0.331 2.960 - 4TET H75 175 3.980 0.178 2.808 - 4TET H76 176 3.940 0.082 2.585 - 5CAP C89 177 3.226 1.053 1.888 - 5CAP O9 178 3.264 1.110 2.013 - 5CAP H77 179 3.135 0.996 1.905 - 5CAP H78 180 3.302 0.981 1.853 - 5CAP H79 181 3.202 1.126 1.811 - 6CAP C90 182 4.221 -0.165 2.588 - 6CAP C91 183 4.151 -0.302 2.623 - 6CAP C92 184 4.262 -0.386 2.687 - 6CAP C93 185 4.096 -0.368 2.504 - 6CAP O10 186 4.055 -0.283 2.732 - 6CAP C94 187 3.939 -0.205 2.709 - 6CAP O11 188 3.888 -0.179 2.603 - 6CAP H80 189 4.313 -0.179 2.529 - 6CAP H81 190 4.240 -0.108 2.679 - 6CAP H82 191 4.149 -0.112 2.525 - 6CAP H83 192 4.334 -0.417 2.612 - 6CAP H84 193 4.221 -0.483 2.714 - 6CAP H85 194 4.311 -0.339 2.773 - 6CAP H86 195 4.013 -0.433 2.531 - 6CAP H87 196 4.055 -0.289 2.441 - 6CAP H88 197 4.168 -0.422 2.444 - 4.33592 4.33592 4.33592 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150600.0 - 197 - 1TET C1 1 3.340 1.064 2.761 - 1TET O1 2 3.334 1.102 2.878 - 1TET C2 3 3.468 0.998 2.729 - 1TET C3 4 3.498 0.964 2.593 - 1TET C4 5 3.616 0.905 2.551 - 1TET C5 6 3.720 0.873 2.642 - 1TET C6 7 3.845 0.807 2.610 - 1TET C7 8 3.926 0.836 2.495 - 1TET C8 9 4.043 0.764 2.477 - 1TET C9 10 4.088 0.673 2.573 - 1TET O2 11 4.205 0.605 2.541 - 1TET C10 12 4.318 0.636 2.623 - 1TET C11 13 4.021 0.651 2.692 - 1TET C12 14 3.892 0.711 2.703 - 1TET C13 15 3.883 0.939 2.389 - 1TET C14 16 3.901 1.077 2.412 - 1TET C15 17 3.881 1.166 2.308 - 1TET C16 18 3.831 1.124 2.186 - 1TET C17 19 3.819 0.983 2.163 - 1TET C18 20 3.845 0.888 2.262 - 1TET C19 21 3.784 0.944 2.018 - 1TET N1 22 3.647 0.888 2.009 - 1TET C20 23 3.879 0.836 1.968 - 1TET C21 24 3.692 0.908 2.776 - 1TET C22 25 3.574 0.965 2.816 - 1TET H1 26 3.423 0.989 2.518 - 1TET H2 27 3.634 0.883 2.446 - 1TET H3 28 4.096 0.773 2.382 - 1TET H4 29 4.321 0.574 2.712 - 1TET H5 30 4.314 0.742 2.651 - 1TET H6 31 4.408 0.611 2.567 - 1TET H7 32 4.067 0.583 2.763 - 1TET H8 33 3.833 0.682 2.789 - 1TET H9 34 3.942 1.114 2.506 - 1TET H10 35 3.912 1.269 2.329 - 1TET H11 36 3.804 1.199 2.112 - 1TET H12 37 3.838 0.780 2.249 - 1TET H13 38 3.787 1.030 1.950 - 1TET H14 39 3.621 0.824 2.084 - 1TET H15 40 3.845 0.812 1.866 - 1TET H16 41 3.862 0.752 2.037 - 1TET H17 42 3.981 0.871 1.981 - 1TET H18 43 3.767 0.879 2.848 - 1TET H19 44 3.555 0.993 2.920 - 2TET C23 45 3.538 0.958 1.964 - 2TET O3 46 3.553 1.066 1.907 - 2TET C24 47 3.400 0.913 1.998 - 2TET C25 48 3.368 0.780 1.990 - 2TET C26 49 3.243 0.733 2.014 - 2TET C27 50 3.137 0.821 2.049 - 2TET C28 51 3.003 0.765 2.077 - 2TET C29 52 2.970 0.648 2.157 - 2TET C30 53 2.842 0.614 2.173 - 2TET C31 54 2.728 0.691 2.126 - 2TET O4 55 2.603 0.640 2.146 - 2TET C32 56 2.490 0.725 2.134 - 2TET C33 57 2.758 0.804 2.054 - 2TET C34 58 2.891 0.840 2.024 - 2TET C35 59 3.073 0.569 2.230 - 2TET C36 60 3.070 0.428 2.234 - 2TET C37 61 3.179 0.351 2.293 - 2TET C38 62 3.280 0.418 2.359 - 2TET C39 63 3.278 0.559 2.367 - 2TET C40 64 3.176 0.632 2.302 - 2TET C41 65 3.391 0.620 2.443 - 2TET N2 66 3.524 0.563 2.417 - 2TET C42 67 3.359 0.634 2.590 - 2TET C43 68 3.163 0.954 2.064 - 2TET C44 69 3.294 0.999 2.036 - 2TET H20 70 3.448 0.714 1.958 - 2TET H21 71 3.219 0.628 2.000 - 2TET H22 72 2.810 0.525 2.226 - 2TET H23 73 2.473 0.758 2.032 - 2TET H24 74 2.510 0.809 2.201 - 2TET H25 75 2.400 0.673 2.169 - 2TET H26 76 2.675 0.862 2.013 - 2TET H27 77 2.910 0.925 1.961 - 2TET H28 78 2.987 0.373 2.191 - 2TET H29 79 3.178 0.242 2.294 - 2TET H30 80 3.360 0.361 2.406 - 2TET H31 81 3.178 0.741 2.299 - 2TET H32 82 3.401 0.724 2.410 - 2TET H33 83 3.544 0.470 2.455 - 2TET H34 84 3.374 0.541 2.645 - 2TET H35 85 3.252 0.657 2.599 - 2TET H36 86 3.415 0.715 2.639 - 2TET H37 87 3.078 1.012 2.096 - 2TET H38 88 3.312 1.106 2.035 - 3TET C45 89 3.592 0.590 2.301 - 3TET O5 90 3.557 0.680 2.228 - 3TET C46 91 3.714 0.510 2.262 - 3TET C47 92 3.824 0.511 2.346 - 3TET C48 93 3.948 0.459 2.302 - 3TET C49 94 3.956 0.397 2.183 - 3TET C50 95 4.084 0.335 2.149 - 3TET C51 96 4.092 0.194 2.113 - 3TET C52 97 4.216 0.143 2.076 - 3TET C53 98 4.333 0.226 2.080 - 3TET O6 99 4.451 0.162 2.052 - 3TET C54 100 4.571 0.235 2.052 - 3TET C55 101 4.320 0.362 2.106 - 3TET C56 102 4.194 0.416 2.143 - 3TET C57 103 3.973 0.106 2.109 - 3TET C58 104 3.961 0.032 1.989 - 3TET C59 105 3.851 -0.050 1.968 - 3TET C60 106 3.760 -0.073 2.073 - 3TET C61 107 3.774 -0.003 2.195 - 3TET C62 108 3.881 0.086 2.206 - 3TET C63 109 3.673 -0.034 2.304 - 3TET N3 110 3.684 0.055 2.419 - 3TET C64 111 3.684 -0.175 2.357 - 3TET C65 112 3.845 0.386 2.099 - 3TET C66 113 3.729 0.448 2.140 - 3TET H39 114 3.816 0.559 2.444 - 3TET H40 115 4.042 0.464 2.356 - 3TET H41 116 4.221 0.039 2.044 - 3TET H42 117 4.598 0.272 2.152 - 3TET H43 118 4.573 0.319 1.982 - 3TET H44 119 4.645 0.163 2.014 - 3TET H45 120 4.410 0.424 2.103 - 3TET H46 121 4.193 0.522 2.164 - 3TET H47 122 4.037 0.051 1.915 - 3TET H48 123 3.844 -0.107 1.876 - 3TET H49 124 3.684 -0.148 2.061 - 3TET H50 125 3.894 0.142 2.299 - 3TET H51 126 3.571 -0.018 2.267 - 3TET H52 127 3.780 0.062 2.454 - 3TET H53 128 3.666 -0.241 2.272 - 3TET H54 129 3.615 -0.195 2.441 - 3TET H55 130 3.784 -0.197 2.393 - 3TET H56 131 3.857 0.337 2.003 - 3TET H57 132 3.638 0.450 2.082 - 4TET C67 133 3.598 0.160 2.453 - 4TET O7 134 3.501 0.173 2.382 - 4TET C68 135 3.630 0.257 2.559 - 4TET C69 136 3.524 0.303 2.635 - 4TET C70 137 3.546 0.375 2.748 - 4TET C71 138 3.680 0.426 2.774 - 4TET C72 139 3.702 0.505 2.898 - 4TET C73 140 3.812 0.479 2.987 - 4TET C74 141 3.814 0.555 3.110 - 4TET C75 142 3.718 0.654 3.130 - 4TET O8 143 3.717 0.738 3.240 - 4TET C76 144 3.762 0.684 3.365 - 4TET C77 145 3.616 0.679 3.042 - 4TET C78 146 3.608 0.606 2.931 - 4TET C79 147 3.924 0.388 2.965 - 4TET C80 148 4.059 0.423 2.992 - 4TET C81 149 4.156 0.322 2.982 - 4TET C82 150 4.119 0.191 2.950 - 4TET C83 151 3.990 0.156 2.918 - 4TET C84 152 3.890 0.256 2.944 - 4TET C85 153 3.968 0.014 2.874 - 4TET N4 154 3.930 0.004 2.734 - 4TET C86 155 3.862 -0.045 2.965 - 4TET C87 156 3.784 0.391 2.687 - 4TET C88 157 3.761 0.300 2.582 - 4TET H58 158 3.424 0.266 2.617 - 4TET H59 159 3.463 0.393 2.815 - 4TET H60 160 3.900 0.550 3.175 - 4TET H61 161 3.738 0.755 3.445 - 4TET H62 162 3.869 0.667 3.376 - 4TET H63 163 3.703 0.594 3.384 - 4TET H64 164 3.550 0.762 3.066 - 4TET H65 165 3.533 0.632 2.857 - 4TET H66 166 4.093 0.524 3.014 - 4TET H67 167 4.262 0.336 3.002 - 4TET H68 168 4.201 0.121 2.943 - 4TET H69 169 3.790 0.217 2.928 - 4TET H70 170 4.055 -0.049 2.895 - 4TET H71 171 3.833 0.024 2.712 - 4TET H72 172 3.763 0.002 2.963 - 4TET H73 173 3.893 -0.058 3.069 - 4TET H74 174 3.845 -0.144 2.923 - 4TET H75 175 3.888 0.420 2.701 - 4TET H76 176 3.844 0.273 2.517 - 5CAP C89 177 3.120 1.129 2.724 - 5CAP O9 178 3.243 1.072 2.673 - 5CAP H77 179 3.135 1.235 2.747 - 5CAP H78 180 3.090 1.085 2.819 - 5CAP H79 181 3.046 1.110 2.646 - 6CAP C90 182 4.256 0.055 2.443 - 6CAP C91 183 4.228 0.140 2.569 - 6CAP C92 184 4.164 0.274 2.532 - 6CAP C93 185 4.359 0.151 2.655 - 6CAP O10 186 4.150 0.060 2.661 - 6CAP C94 187 4.021 0.033 2.636 - 6CAP O11 188 3.959 0.040 2.533 - 6CAP H80 189 4.345 0.088 2.388 - 6CAP H81 190 4.171 0.053 2.374 - 6CAP H82 191 4.269 -0.050 2.473 - 6CAP H83 192 4.106 0.307 2.619 - 6CAP H84 193 4.098 0.264 2.444 - 6CAP H85 194 4.242 0.349 2.516 - 6CAP H86 195 4.348 0.211 2.747 - 6CAP H87 196 4.401 0.054 2.681 - 6CAP H88 197 4.431 0.211 2.598 - 4.32606 4.32606 4.32606 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150800.0 - 197 - 1TET C1 1 3.571 1.014 2.039 - 1TET O1 2 3.457 1.017 1.989 - 1TET C2 3 3.597 1.071 2.175 - 1TET C3 4 3.492 1.119 2.246 - 1TET C4 5 3.523 1.196 2.363 - 1TET C5 6 3.650 1.226 2.412 - 1TET C6 7 3.668 1.305 2.533 - 1TET C7 8 3.765 1.276 2.634 - 1TET C8 9 3.774 1.355 2.743 - 1TET C9 10 3.697 1.472 2.755 - 1TET O2 11 3.722 1.545 2.865 - 1TET C10 12 3.731 1.689 2.842 - 1TET C11 13 3.609 1.510 2.652 - 1TET C12 14 3.590 1.424 2.543 - 1TET C13 15 3.857 1.162 2.628 - 1TET C14 16 3.997 1.184 2.630 - 1TET C15 17 4.083 1.074 2.625 - 1TET C16 18 4.034 0.941 2.616 - 1TET C17 19 3.892 0.917 2.611 - 1TET C18 20 3.805 1.028 2.613 - 1TET C19 21 3.842 0.778 2.584 - 1TET N1 22 3.733 0.772 2.487 - 1TET C20 23 3.796 0.716 2.711 - 1TET C21 24 3.753 1.170 2.338 - 1TET C22 25 3.728 1.088 2.224 - 1TET H1 26 3.391 1.108 2.210 - 1TET H2 27 3.441 1.239 2.419 - 1TET H3 28 3.842 1.333 2.825 - 1TET H4 29 3.632 1.728 2.821 - 1TET H5 30 3.798 1.709 2.757 - 1TET H6 31 3.780 1.740 2.926 - 1TET H7 32 3.552 1.603 2.656 - 1TET H8 33 3.520 1.449 2.465 - 1TET H9 34 4.041 1.283 2.622 - 1TET H10 35 4.190 1.089 2.627 - 1TET H11 36 4.098 0.853 2.612 - 1TET H12 37 3.699 1.011 2.605 - 1TET H13 38 3.921 0.712 2.546 - 1TET H14 39 3.643 0.741 2.521 - 1TET H15 40 3.724 0.774 2.770 - 1TET H16 41 3.873 0.690 2.782 - 1TET H17 42 3.750 0.620 2.688 - 1TET H18 43 3.858 1.185 2.364 - 1TET H19 44 3.811 1.046 2.166 - 2TET C23 45 3.746 0.769 2.351 - 2TET O3 46 3.860 0.778 2.303 - 2TET C24 47 3.621 0.752 2.275 - 2TET C25 48 3.498 0.805 2.320 - 2TET C26 49 3.385 0.783 2.246 - 2TET C27 50 3.378 0.711 2.125 - 2TET C28 51 3.254 0.700 2.048 - 2TET C29 52 3.122 0.664 2.104 - 2TET C30 53 3.018 0.649 2.011 - 2TET C31 54 3.023 0.680 1.878 - 2TET O4 55 2.905 0.661 1.809 - 2TET C32 56 2.880 0.763 1.706 - 2TET C33 57 3.142 0.722 1.825 - 2TET C34 58 3.261 0.727 1.915 - 2TET C35 59 3.099 0.615 2.240 - 2TET C36 60 2.984 0.651 2.319 - 2TET C37 61 2.968 0.595 2.444 - 2TET C38 62 3.047 0.494 2.490 - 2TET C39 63 3.160 0.455 2.416 - 2TET C40 64 3.187 0.517 2.293 - 2TET C41 65 3.250 0.339 2.467 - 2TET N2 66 3.379 0.337 2.402 - 2TET C42 67 3.176 0.212 2.430 - 2TET C43 68 3.498 0.662 2.079 - 2TET C44 69 3.614 0.680 2.154 - 2TET H20 70 3.502 0.866 2.410 - 2TET H21 71 3.298 0.840 2.280 - 2TET H22 72 2.916 0.625 2.038 - 2TET H23 73 2.776 0.757 1.674 - 2TET H24 74 2.949 0.760 1.622 - 2TET H25 75 2.895 0.864 1.748 - 2TET H26 76 3.161 0.749 1.721 - 2TET H27 77 3.359 0.755 1.875 - 2TET H28 78 2.911 0.717 2.274 - 2TET H29 79 2.895 0.633 2.514 - 2TET H30 80 3.020 0.452 2.585 - 2TET H31 81 3.280 0.487 2.246 - 2TET H32 82 3.263 0.338 2.576 - 2TET H33 83 3.407 0.248 2.360 - 2TET H34 84 3.080 0.208 2.484 - 2TET H35 85 3.231 0.126 2.468 - 2TET H36 86 3.158 0.202 2.322 - 2TET H37 87 3.502 0.604 1.987 - 2TET H38 88 3.701 0.624 2.120 - 3TET C45 89 3.487 0.418 2.434 - 3TET O5 90 3.472 0.507 2.516 - 3TET C46 91 3.612 0.396 2.359 - 3TET C47 92 3.735 0.434 2.418 - 3TET C48 93 3.852 0.429 2.339 - 3TET C49 94 3.842 0.387 2.203 - 3TET C50 95 3.961 0.393 2.120 - 3TET C51 96 3.997 0.280 2.037 - 3TET C52 97 4.111 0.296 1.956 - 3TET C53 98 4.187 0.410 1.958 - 3TET O6 99 4.303 0.409 1.888 - 3TET C54 100 4.395 0.519 1.901 - 3TET C55 101 4.145 0.516 2.035 - 3TET C56 102 4.035 0.510 2.112 - 3TET C57 103 3.931 0.148 2.034 - 3TET C58 104 3.891 0.089 1.916 - 3TET C59 105 3.829 -0.038 1.913 - 3TET C60 106 3.811 -0.102 2.039 - 3TET C61 107 3.848 -0.048 2.159 - 3TET C62 108 3.911 0.083 2.158 - 3TET C63 109 3.818 -0.131 2.278 - 3TET N3 110 3.795 -0.047 2.393 - 3TET C64 111 3.953 -0.197 2.309 - 3TET C65 112 3.725 0.352 2.144 - 3TET C66 113 3.608 0.356 2.224 - 3TET H39 114 3.726 0.471 2.520 - 3TET H40 115 3.942 0.462 2.389 - 3TET H41 116 4.133 0.217 1.885 - 3TET H42 117 4.355 0.618 1.875 - 3TET H43 118 4.483 0.498 1.841 - 3TET H44 119 4.427 0.528 2.005 - 3TET H45 120 4.201 0.609 2.035 - 3TET H46 121 4.007 0.595 2.175 - 3TET H47 122 3.909 0.132 1.818 - 3TET H48 123 3.801 -0.081 1.818 - 3TET H49 124 3.763 -0.199 2.032 - 3TET H50 125 3.939 0.130 2.252 - 3TET H51 126 3.734 -0.201 2.265 - 3TET H52 127 3.847 -0.071 2.477 - 3TET H53 128 4.021 -0.112 2.327 - 3TET H54 129 3.982 -0.264 2.228 - 3TET H55 130 3.949 -0.251 2.404 - 3TET H56 131 3.717 0.324 2.039 - 3TET H57 132 3.511 0.330 2.184 - 4TET C67 133 3.675 0.019 2.428 - 4TET O7 134 3.574 0.006 2.361 - 4TET C68 135 3.674 0.095 2.553 - 4TET C69 136 3.550 0.123 2.618 - 4TET C70 137 3.548 0.227 2.712 - 4TET C71 138 3.668 0.286 2.755 - 4TET C72 139 3.668 0.388 2.861 - 4TET C73 140 3.764 0.388 2.969 - 4TET C74 141 3.754 0.493 3.065 - 4TET C75 142 3.653 0.589 3.063 - 4TET O8 143 3.661 0.684 3.157 - 4TET C76 144 3.535 0.734 3.202 - 4TET C77 145 3.560 0.593 2.955 - 4TET C78 146 3.572 0.492 2.858 - 4TET C79 147 3.870 0.286 2.993 - 4TET C80 148 4.007 0.319 3.029 - 4TET C81 149 4.101 0.221 3.052 - 4TET C82 150 4.078 0.091 3.031 - 4TET C83 151 3.949 0.048 2.989 - 4TET C84 152 3.847 0.146 2.970 - 4TET C85 153 3.926 -0.093 2.956 - 4TET N4 154 3.909 -0.094 2.809 - 4TET C86 155 3.805 -0.146 3.029 - 4TET C87 156 3.789 0.258 2.691 - 4TET C88 157 3.790 0.162 2.594 - 4TET H58 158 3.455 0.080 2.587 - 4TET H59 159 3.454 0.267 2.745 - 4TET H60 160 3.824 0.500 3.148 - 4TET H61 161 3.459 0.656 3.193 - 4TET H62 162 3.507 0.827 3.151 - 4TET H63 163 3.545 0.773 3.304 - 4TET H64 164 3.492 0.677 2.947 - 4TET H65 165 3.503 0.509 2.776 - 4TET H66 166 4.036 0.422 3.044 - 4TET H67 167 4.197 0.266 3.078 - 4TET H68 168 4.155 0.019 3.049 - 4TET H69 169 3.744 0.118 2.950 - 4TET H70 170 4.016 -0.148 2.986 - 4TET H71 171 3.857 -0.012 2.778 - 4TET H72 172 3.715 -0.107 2.982 - 4TET H73 173 3.799 -0.128 3.137 - 4TET H74 174 3.808 -0.254 3.013 - 4TET H75 175 3.883 0.312 2.704 - 4TET H76 176 3.881 0.142 2.539 - 5CAP C89 177 3.663 0.920 1.840 - 5CAP O9 178 3.686 0.977 1.974 - 5CAP H77 179 3.755 0.870 1.806 - 5CAP H78 180 3.642 0.995 1.762 - 5CAP H79 181 3.587 0.843 1.845 - 6CAP C90 182 4.263 -0.182 2.576 - 6CAP C91 183 4.244 -0.149 2.730 - 6CAP C92 184 4.262 -0.000 2.742 - 6CAP C93 185 4.344 -0.231 2.813 - 6CAP O10 186 4.117 -0.195 2.779 - 6CAP C94 187 4.009 -0.133 2.730 - 6CAP O11 188 3.985 -0.106 2.614 - 6CAP H80 189 4.222 -0.103 2.510 - 6CAP H81 190 4.216 -0.276 2.547 - 6CAP H82 191 4.368 -0.186 2.546 - 6CAP H83 192 4.181 0.052 2.689 - 6CAP H84 193 4.355 0.028 2.692 - 6CAP H85 194 4.264 0.029 2.847 - 6CAP H86 195 4.443 -0.232 2.769 - 6CAP H87 196 4.360 -0.182 2.909 - 6CAP H88 197 4.315 -0.336 2.828 - 4.32888 4.32888 4.32888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 151400.0 - 197 - 1TET C1 1 3.766 0.970 1.993 - 1TET O1 2 3.676 0.926 1.922 - 1TET C2 3 3.739 1.056 2.113 - 1TET C3 4 3.605 1.102 2.131 - 1TET C4 5 3.574 1.183 2.239 - 1TET C5 6 3.675 1.219 2.335 - 1TET C6 7 3.636 1.309 2.453 - 1TET C7 8 3.686 1.295 2.585 - 1TET C8 9 3.646 1.379 2.690 - 1TET C9 10 3.552 1.483 2.665 - 1TET O2 11 3.504 1.570 2.754 - 1TET C10 12 3.557 1.584 2.889 - 1TET C11 13 3.501 1.491 2.541 - 1TET C12 14 3.541 1.409 2.432 - 1TET C13 15 3.779 1.181 2.623 - 1TET C14 16 3.900 1.209 2.688 - 1TET C15 17 3.996 1.114 2.714 - 1TET C16 18 3.971 0.986 2.668 - 1TET C17 19 3.848 0.946 2.610 - 1TET C18 20 3.758 1.048 2.595 - 1TET C19 21 3.817 0.794 2.579 - 1TET N1 22 3.705 0.787 2.488 - 1TET C20 23 3.775 0.726 2.704 - 1TET C21 24 3.804 1.173 2.314 - 1TET C22 25 3.835 1.096 2.203 - 1TET H1 26 3.520 1.083 2.066 - 1TET H2 27 3.470 1.213 2.252 - 1TET H3 28 3.676 1.356 2.791 - 1TET H4 29 3.665 1.593 2.877 - 1TET H5 30 3.534 1.501 2.957 - 1TET H6 31 3.511 1.674 2.931 - 1TET H7 32 3.433 1.572 2.518 - 1TET H8 33 3.497 1.423 2.334 - 1TET H9 34 3.911 1.313 2.717 - 1TET H10 35 4.086 1.140 2.768 - 1TET H11 36 4.053 0.916 2.686 - 1TET H12 37 3.665 1.022 2.546 - 1TET H13 38 3.904 0.745 2.533 - 1TET H14 39 3.610 0.786 2.523 - 1TET H15 40 3.676 0.760 2.736 - 1TET H16 41 3.842 0.755 2.786 - 1TET H17 42 3.775 0.618 2.694 - 1TET H18 43 3.879 1.210 2.383 - 1TET H19 44 3.938 1.061 2.189 - 2TET C23 45 3.709 0.776 2.351 - 2TET O3 46 3.818 0.772 2.298 - 2TET C24 47 3.583 0.756 2.270 - 2TET C25 48 3.463 0.823 2.302 - 2TET C26 49 3.347 0.802 2.225 - 2TET C27 50 3.351 0.721 2.111 - 2TET C28 51 3.234 0.706 2.032 - 2TET C29 52 3.105 0.664 2.078 - 2TET C30 53 2.994 0.675 1.990 - 2TET C31 54 3.003 0.722 1.857 - 2TET O4 55 2.890 0.716 1.779 - 2TET C32 56 2.916 0.738 1.638 - 2TET C33 57 3.135 0.765 1.812 - 2TET C34 58 3.243 0.756 1.899 - 2TET C35 59 3.079 0.615 2.210 - 2TET C36 60 2.974 0.660 2.289 - 2TET C37 61 2.963 0.611 2.419 - 2TET C38 62 3.045 0.511 2.470 - 2TET C39 63 3.147 0.458 2.391 - 2TET C40 64 3.167 0.518 2.262 - 2TET C41 65 3.249 0.369 2.450 - 2TET N2 66 3.370 0.363 2.371 - 2TET C42 67 3.193 0.230 2.471 - 2TET C43 68 3.474 0.658 2.073 - 2TET C44 69 3.587 0.674 2.151 - 2TET H20 70 3.459 0.891 2.386 - 2TET H21 71 3.257 0.860 2.244 - 2TET H22 72 2.892 0.651 2.017 - 2TET H23 73 2.957 0.837 1.615 - 2TET H24 74 2.830 0.725 1.572 - 2TET H25 75 2.985 0.660 1.602 - 2TET H26 76 3.143 0.809 1.714 - 2TET H27 77 3.338 0.798 1.866 - 2TET H28 78 2.904 0.739 2.263 - 2TET H29 79 2.880 0.645 2.480 - 2TET H30 80 3.027 0.478 2.573 - 2TET H31 81 3.254 0.480 2.209 - 2TET H32 82 3.270 0.405 2.551 - 2TET H33 83 3.389 0.285 2.309 - 2TET H34 84 3.090 0.230 2.508 - 2TET H35 85 3.259 0.181 2.543 - 2TET H36 86 3.185 0.177 2.376 - 2TET H37 87 3.480 0.609 1.977 - 2TET H38 88 3.677 0.632 2.107 - 3TET C45 89 3.482 0.439 2.402 - 3TET O5 90 3.477 0.518 2.498 - 3TET C46 91 3.613 0.403 2.334 - 3TET C47 92 3.734 0.451 2.386 - 3TET C48 93 3.860 0.445 2.319 - 3TET C49 94 3.866 0.394 2.187 - 3TET C50 95 3.982 0.407 2.099 - 3TET C51 96 4.029 0.298 2.019 - 3TET C52 97 4.135 0.323 1.928 - 3TET C53 98 4.186 0.453 1.917 - 3TET O6 99 4.286 0.472 1.825 - 3TET C54 100 4.389 0.563 1.865 - 3TET C55 101 4.138 0.557 1.997 - 3TET C56 102 4.034 0.535 2.084 - 3TET C57 103 3.974 0.164 2.025 - 3TET C58 104 3.921 0.107 1.913 - 3TET C59 105 3.861 -0.020 1.918 - 3TET C60 106 3.861 -0.092 2.042 - 3TET C61 107 3.910 -0.030 2.157 - 3TET C62 108 3.961 0.096 2.148 - 3TET C63 109 3.905 -0.100 2.291 - 3TET N3 110 3.872 -0.013 2.396 - 3TET C64 111 4.042 -0.155 2.331 - 3TET C65 112 3.746 0.336 2.136 - 3TET C66 113 3.624 0.345 2.203 - 3TET H39 114 3.751 0.481 2.489 - 3TET H40 115 3.953 0.479 2.362 - 3TET H41 116 4.184 0.246 1.868 - 3TET H42 117 4.422 0.535 1.966 - 3TET H43 118 4.356 0.666 1.854 - 3TET H44 119 4.475 0.551 1.798 - 3TET H45 120 4.168 0.659 1.975 - 3TET H46 121 3.990 0.619 2.137 - 3TET H47 122 3.927 0.166 1.822 - 3TET H48 123 3.828 -0.065 1.826 - 3TET H49 124 3.823 -0.194 2.047 - 3TET H50 125 4.003 0.146 2.234 - 3TET H51 126 3.838 -0.187 2.295 - 3TET H52 127 3.936 -0.006 2.475 - 3TET H53 128 4.124 -0.086 2.355 - 3TET H54 129 4.078 -0.227 2.256 - 3TET H55 130 4.038 -0.209 2.426 - 3TET H56 131 3.743 0.300 2.033 - 3TET H57 132 3.532 0.312 2.155 - 4TET C67 133 3.743 0.040 2.428 - 4TET O7 134 3.651 0.006 2.352 - 4TET C68 135 3.722 0.130 2.542 - 4TET C69 136 3.593 0.161 2.590 - 4TET C70 137 3.579 0.256 2.695 - 4TET C71 138 3.689 0.319 2.758 - 4TET C72 139 3.665 0.401 2.879 - 4TET C73 140 3.728 0.389 3.004 - 4TET C74 141 3.695 0.491 3.104 - 4TET C75 142 3.599 0.590 3.084 - 4TET O8 143 3.557 0.689 3.174 - 4TET C76 144 3.600 0.677 3.310 - 4TET C77 145 3.534 0.595 2.968 - 4TET C78 146 3.568 0.501 2.862 - 4TET C79 147 3.811 0.272 3.042 - 4TET C80 148 3.917 0.281 3.136 - 4TET C81 149 3.987 0.171 3.178 - 4TET C82 150 3.963 0.053 3.111 - 4TET C83 151 3.867 0.033 3.021 - 4TET C84 152 3.790 0.141 2.985 - 4TET C85 153 3.858 -0.103 2.954 - 4TET N4 154 3.903 -0.073 2.815 - 4TET C86 155 3.729 -0.182 2.964 - 4TET C87 156 3.813 0.298 2.703 - 4TET C88 157 3.834 0.206 2.596 - 4TET H58 158 3.506 0.122 2.539 - 4TET H59 159 3.474 0.270 2.721 - 4TET H60 160 3.740 0.475 3.201 - 4TET H61 161 3.699 0.721 3.316 - 4TET H62 162 3.599 0.572 3.344 - 4TET H63 163 3.533 0.731 3.378 - 4TET H64 164 3.460 0.673 2.951 - 4TET H65 165 3.517 0.511 2.768 - 4TET H66 166 3.951 0.380 3.166 - 4TET H67 167 4.074 0.188 3.242 - 4TET H68 168 4.027 -0.028 3.145 - 4TET H69 169 3.704 0.118 2.923 - 4TET H70 170 3.931 -0.173 2.995 - 4TET H71 171 3.843 -0.006 2.766 - 4TET H72 172 3.730 -0.278 2.913 - 4TET H73 173 3.648 -0.128 2.915 - 4TET H74 174 3.707 -0.210 3.067 - 4TET H75 175 3.900 0.348 2.744 - 4TET H76 176 3.929 0.192 2.547 - 5CAP C89 177 3.923 0.843 1.877 - 5CAP O9 178 3.897 0.940 1.978 - 5CAP H77 179 3.914 0.745 1.924 - 5CAP H78 180 4.029 0.854 1.852 - 5CAP H79 181 3.864 0.856 1.785 - 6CAP C90 182 4.217 -0.287 2.702 - 6CAP C91 183 4.249 -0.179 2.804 - 6CAP C92 184 4.341 -0.071 2.739 - 6CAP C93 185 4.320 -0.232 2.928 - 6CAP O10 186 4.124 -0.126 2.856 - 6CAP C94 187 4.028 -0.079 2.772 - 6CAP O11 188 4.044 -0.045 2.656 - 6CAP H80 189 4.307 -0.347 2.687 - 6CAP H81 190 4.193 -0.245 2.604 - 6CAP H82 191 4.132 -0.338 2.746 - 6CAP H83 192 4.445 -0.106 2.735 - 6CAP H84 193 4.348 0.025 2.793 - 6CAP H85 194 4.308 -0.038 2.641 - 6CAP H86 195 4.401 -0.300 2.897 - 6CAP H87 196 4.365 -0.145 2.976 - 6CAP H88 197 4.251 -0.278 2.999 - 4.34358 4.34358 4.34358 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 153000.0 - 197 - 1TET C1 1 3.802 1.074 2.025 - 1TET O1 2 3.898 1.104 1.960 - 1TET C2 3 3.794 1.131 2.162 - 1TET C3 4 3.672 1.153 2.231 - 1TET C4 5 3.661 1.219 2.358 - 1TET C5 6 3.773 1.258 2.420 - 1TET C6 7 3.765 1.329 2.550 - 1TET C7 8 3.827 1.279 2.668 - 1TET C8 9 3.828 1.354 2.785 - 1TET C9 10 3.754 1.474 2.798 - 1TET O2 11 3.734 1.547 2.915 - 1TET C10 12 3.742 1.467 3.037 - 1TET C11 13 3.693 1.523 2.687 - 1TET C12 14 3.697 1.454 2.563 - 1TET C13 15 3.886 1.143 2.669 - 1TET C14 16 4.021 1.132 2.697 - 1TET C15 17 4.087 1.009 2.694 - 1TET C16 18 4.016 0.896 2.655 - 1TET C17 19 3.879 0.904 2.618 - 1TET C18 20 3.818 1.026 2.626 - 1TET C19 21 3.803 0.783 2.577 - 1TET N1 22 3.697 0.814 2.475 - 1TET C20 23 3.747 0.732 2.708 - 1TET C21 24 3.894 1.240 2.356 - 1TET C22 25 3.905 1.177 2.230 - 1TET H1 26 3.578 1.121 2.190 - 1TET H2 27 3.567 1.228 2.411 - 1TET H3 28 3.863 1.311 2.879 - 1TET H4 29 3.698 1.520 3.123 - 1TET H5 30 3.846 1.446 3.064 - 1TET H6 31 3.679 1.379 3.033 - 1TET H7 32 3.652 1.622 2.697 - 1TET H8 33 3.643 1.487 2.475 - 1TET H9 34 4.081 1.215 2.734 - 1TET H10 35 4.191 1.006 2.727 - 1TET H11 36 4.073 0.804 2.655 - 1TET H12 37 3.715 1.026 2.589 - 1TET H13 38 3.869 0.706 2.534 - 1TET H14 39 3.598 0.812 2.498 - 1TET H15 40 3.709 0.810 2.772 - 1TET H16 41 3.827 0.675 2.758 - 1TET H17 42 3.667 0.660 2.690 - 1TET H18 43 3.984 1.277 2.406 - 1TET H19 44 4.008 1.165 2.196 - 2TET C23 45 3.720 0.797 2.343 - 2TET O3 46 3.831 0.765 2.310 - 2TET C24 47 3.601 0.796 2.263 - 2TET C25 48 3.596 0.714 2.149 - 2TET C26 49 3.481 0.697 2.081 - 2TET C27 50 3.366 0.762 2.108 - 2TET C28 51 3.251 0.734 2.020 - 2TET C29 52 3.118 0.683 2.064 - 2TET C30 53 3.013 0.682 1.969 - 2TET C31 54 3.028 0.736 1.842 - 2TET O4 55 2.906 0.745 1.775 - 2TET C32 56 2.907 0.765 1.639 - 2TET C33 57 3.150 0.775 1.798 - 2TET C34 58 3.268 0.772 1.886 - 2TET C35 59 3.090 0.637 2.204 - 2TET C36 60 2.973 0.660 2.271 - 2TET C37 61 2.957 0.616 2.403 - 2TET C38 62 3.059 0.546 2.469 - 2TET C39 63 3.174 0.508 2.403 - 2TET C40 64 3.187 0.557 2.273 - 2TET C41 65 3.287 0.442 2.479 - 2TET N2 66 3.398 0.408 2.401 - 2TET C42 67 3.244 0.312 2.549 - 2TET C43 68 3.366 0.850 2.217 - 2TET C44 69 3.485 0.872 2.294 - 2TET H20 70 3.693 0.678 2.119 - 2TET H21 71 3.473 0.628 1.997 - 2TET H22 72 2.916 0.643 1.998 - 2TET H23 73 2.979 0.696 1.594 - 2TET H24 74 2.937 0.867 1.616 - 2TET H25 75 2.805 0.754 1.599 - 2TET H26 76 3.166 0.813 1.698 - 2TET H27 77 3.363 0.816 1.857 - 2TET H28 78 2.902 0.726 2.223 - 2TET H29 79 2.865 0.643 2.452 - 2TET H30 80 3.044 0.505 2.569 - 2TET H31 81 3.282 0.545 2.222 - 2TET H32 82 3.306 0.510 2.562 - 2TET H33 83 3.384 0.331 2.336 - 2TET H34 84 3.333 0.266 2.594 - 2TET H35 85 3.200 0.246 2.474 - 2TET H36 86 3.167 0.337 2.621 - 2TET H37 87 3.274 0.896 2.253 - 2TET H38 88 3.481 0.945 2.374 - 3TET C45 89 3.526 0.444 2.429 - 3TET O5 90 3.546 0.514 2.530 - 3TET C46 91 3.643 0.406 2.343 - 3TET C47 92 3.774 0.445 2.376 - 3TET C48 93 3.884 0.424 2.290 - 3TET C49 94 3.862 0.353 2.170 - 3TET C50 95 3.975 0.338 2.075 - 3TET C51 96 4.003 0.221 1.997 - 3TET C52 97 4.100 0.233 1.901 - 3TET C53 98 4.180 0.344 1.882 - 3TET O6 99 4.273 0.339 1.782 - 3TET C54 100 4.334 0.458 1.746 - 3TET C55 101 4.155 0.458 1.961 - 3TET C56 102 4.055 0.455 2.058 - 3TET C57 103 3.924 0.099 2.015 - 3TET C58 104 3.861 0.027 1.918 - 3TET C59 105 3.794 -0.090 1.942 - 3TET C60 106 3.803 -0.154 2.068 - 3TET C61 107 3.871 -0.089 2.165 - 3TET C62 108 3.933 0.030 2.138 - 3TET C63 109 3.886 -0.155 2.304 - 3TET N3 110 3.839 -0.066 2.410 - 3TET C64 111 4.027 -0.196 2.344 - 3TET C65 112 3.728 0.315 2.136 - 3TET C66 113 3.623 0.340 2.220 - 3TET H39 114 3.791 0.500 2.468 - 3TET H40 115 3.984 0.459 2.310 - 3TET H41 116 4.129 0.152 1.834 - 3TET H42 117 4.380 0.433 1.649 - 3TET H43 118 4.402 0.499 1.821 - 3TET H44 119 4.257 0.534 1.728 - 3TET H45 120 4.223 0.543 1.951 - 3TET H46 121 4.037 0.539 2.122 - 3TET H47 122 3.869 0.075 1.819 - 3TET H48 123 3.742 -0.136 1.859 - 3TET H49 124 3.754 -0.250 2.082 - 3TET H50 125 3.981 0.081 2.222 - 3TET H51 126 3.821 -0.242 2.300 - 3TET H52 127 3.907 -0.023 2.472 - 3TET H53 128 4.080 -0.257 2.269 - 3TET H54 129 4.018 -0.256 2.435 - 3TET H55 130 4.092 -0.111 2.366 - 3TET H56 131 3.712 0.263 2.043 - 3TET H57 132 3.526 0.310 2.185 - 4TET C67 133 3.711 -0.071 2.467 - 4TET O7 134 3.628 -0.147 2.425 - 4TET C68 135 3.674 0.019 2.580 - 4TET C69 136 3.589 -0.032 2.681 - 4TET C70 137 3.529 0.055 2.774 - 4TET C71 138 3.562 0.191 2.773 - 4TET C72 139 3.494 0.284 2.863 - 4TET C73 140 3.558 0.360 2.957 - 4TET C74 141 3.483 0.424 3.051 - 4TET C75 142 3.337 0.424 3.051 - 4TET O8 143 3.271 0.481 3.156 - 4TET C76 144 3.182 0.388 3.224 - 4TET C77 145 3.272 0.355 2.957 - 4TET C78 146 3.348 0.278 2.864 - 4TET C79 147 3.703 0.362 2.974 - 4TET C80 148 3.775 0.482 2.981 - 4TET C81 149 3.909 0.487 2.982 - 4TET C82 150 3.986 0.366 2.983 - 4TET C83 151 3.923 0.241 2.979 - 4TET C84 152 3.781 0.240 2.978 - 4TET C85 153 4.002 0.113 2.965 - 4TET N4 154 3.980 0.052 2.831 - 4TET C86 155 3.976 -0.009 3.063 - 4TET C87 156 3.663 0.240 2.683 - 4TET C88 157 3.716 0.152 2.589 - 4TET H58 158 3.561 -0.137 2.685 - 4TET H59 159 3.452 0.022 2.842 - 4TET H60 160 3.526 0.471 3.138 - 4TET H61 161 3.228 0.292 3.248 - 4TET H62 162 3.094 0.367 3.163 - 4TET H63 163 3.148 0.429 3.320 - 4TET H64 164 3.164 0.349 2.954 - 4TET H65 165 3.297 0.209 2.797 - 4TET H66 166 3.719 0.575 2.979 - 4TET H67 167 3.954 0.586 2.996 - 4TET H68 168 4.094 0.364 2.992 - 4TET H69 169 3.729 0.145 2.974 - 4TET H70 170 4.107 0.143 2.968 - 4TET H71 171 3.912 0.101 2.774 - 4TET H72 172 4.040 -0.095 3.041 - 4TET H73 173 3.872 -0.043 3.062 - 4TET H74 174 4.004 0.028 3.163 - 4TET H75 175 3.686 0.345 2.677 - 4TET H76 176 3.785 0.191 2.516 - 5CAP C89 177 3.716 0.946 1.855 - 5CAP O9 178 3.691 1.002 1.985 - 5CAP H77 179 3.804 0.880 1.854 - 5CAP H78 180 3.720 1.020 1.776 - 5CAP H79 181 3.623 0.894 1.832 - 6CAP C90 182 4.265 -0.212 2.676 - 6CAP C91 183 4.314 -0.070 2.717 - 6CAP C92 184 4.356 0.010 2.592 - 6CAP C93 185 4.436 -0.091 2.809 - 6CAP O10 186 4.210 -0.013 2.796 - 6CAP C94 187 4.085 0.008 2.748 - 6CAP O11 188 4.051 0.005 2.630 - 6CAP H80 189 4.209 -0.257 2.760 - 6CAP H81 190 4.352 -0.274 2.654 - 6CAP H82 191 4.200 -0.211 2.589 - 6CAP H83 192 4.436 -0.042 2.541 - 6CAP H84 193 4.384 0.112 2.620 - 6CAP H85 194 4.276 0.021 2.517 - 6CAP H86 195 4.425 -0.174 2.880 - 6CAP H87 196 4.515 -0.121 2.738 - 6CAP H88 197 4.468 -0.006 2.869 - 4.31033 4.31033 4.31033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 153200.0 - 197 - 1TET C1 1 3.668 1.031 1.987 - 1TET O1 2 3.782 1.018 1.947 - 1TET C2 3 3.639 1.093 2.118 - 1TET C3 4 3.513 1.089 2.182 - 1TET C4 5 3.493 1.148 2.310 - 1TET C5 6 3.598 1.214 2.376 - 1TET C6 7 3.567 1.284 2.502 - 1TET C7 8 3.653 1.277 2.610 - 1TET C8 9 3.625 1.358 2.723 - 1TET C9 10 3.526 1.446 2.731 - 1TET O2 11 3.515 1.532 2.836 - 1TET C10 12 3.575 1.506 2.963 - 1TET C11 13 3.432 1.445 2.624 - 1TET C12 14 3.460 1.375 2.508 - 1TET C13 15 3.770 1.194 2.618 - 1TET C14 16 3.898 1.239 2.639 - 1TET C15 17 4.005 1.153 2.632 - 1TET C16 18 3.992 1.021 2.596 - 1TET C17 19 3.862 0.969 2.581 - 1TET C18 20 3.751 1.056 2.601 - 1TET C19 21 3.832 0.827 2.554 - 1TET N1 22 3.718 0.803 2.470 - 1TET C20 23 3.812 0.757 2.690 - 1TET C21 24 3.726 1.219 2.320 - 1TET C22 25 3.742 1.157 2.190 - 1TET H1 26 3.429 1.041 2.134 - 1TET H2 27 3.391 1.151 2.347 - 1TET H3 28 3.695 1.341 2.806 - 1TET H4 29 3.568 1.403 2.999 - 1TET H5 30 3.525 1.567 3.039 - 1TET H6 31 3.679 1.540 2.956 - 1TET H7 32 3.348 1.513 2.623 - 1TET H8 33 3.389 1.386 2.428 - 1TET H9 34 3.912 1.348 2.645 - 1TET H10 35 4.102 1.199 2.653 - 1TET H11 36 4.077 0.958 2.573 - 1TET H12 37 3.647 1.024 2.597 - 1TET H13 38 3.919 0.783 2.503 - 1TET H14 39 3.633 0.768 2.513 - 1TET H15 40 3.732 0.799 2.752 - 1TET H16 41 3.904 0.750 2.748 - 1TET H17 42 3.777 0.655 2.670 - 1TET H18 43 3.814 1.268 2.361 - 1TET H19 44 3.841 1.156 2.144 - 2TET C23 45 3.726 0.765 2.331 - 2TET O3 46 3.834 0.743 2.273 - 2TET C24 47 3.595 0.762 2.260 - 2TET C25 48 3.588 0.727 2.125 - 2TET C26 49 3.468 0.720 2.051 - 2TET C27 50 3.345 0.748 2.111 - 2TET C28 51 3.217 0.757 2.040 - 2TET C29 52 3.090 0.696 2.076 - 2TET C30 53 2.969 0.727 2.005 - 2TET C31 54 2.974 0.817 1.900 - 2TET O4 55 2.854 0.855 1.844 - 2TET C32 56 2.849 0.930 1.725 - 2TET C33 57 3.099 0.868 1.863 - 2TET C34 58 3.216 0.838 1.928 - 2TET C35 59 3.078 0.608 2.200 - 2TET C36 60 2.966 0.619 2.285 - 2TET C37 61 2.954 0.552 2.408 - 2TET C38 62 3.058 0.465 2.442 - 2TET C39 63 3.171 0.446 2.360 - 2TET C40 64 3.183 0.527 2.245 - 2TET C41 65 3.271 0.346 2.402 - 2TET N2 66 3.396 0.346 2.328 - 2TET C42 67 3.216 0.204 2.389 - 2TET C43 68 3.350 0.785 2.249 - 2TET C44 69 3.470 0.796 2.329 - 2TET H20 70 3.679 0.695 2.078 - 2TET H21 71 3.473 0.706 1.944 - 2TET H22 72 2.874 0.679 2.024 - 2TET H23 73 2.887 0.865 1.646 - 2TET H24 74 2.899 1.027 1.728 - 2TET H25 75 2.746 0.953 1.695 - 2TET H26 76 3.104 0.935 1.778 - 2TET H27 77 3.305 0.893 1.897 - 2TET H28 78 2.882 0.678 2.249 - 2TET H29 79 2.858 0.567 2.458 - 2TET H30 80 3.051 0.412 2.537 - 2TET H31 81 3.272 0.523 2.181 - 2TET H32 82 3.296 0.369 2.506 - 2TET H33 83 3.409 0.256 2.281 - 2TET H34 84 3.295 0.136 2.422 - 2TET H35 85 3.188 0.182 2.285 - 2TET H36 86 3.128 0.189 2.453 - 2TET H37 87 3.257 0.806 2.300 - 2TET H38 88 3.468 0.823 2.434 - 3TET C45 89 3.506 0.420 2.376 - 3TET O5 90 3.492 0.503 2.469 - 3TET C46 91 3.638 0.408 2.308 - 3TET C47 92 3.751 0.449 2.380 - 3TET C48 93 3.874 0.440 2.314 - 3TET C49 94 3.894 0.383 2.184 - 3TET C50 95 4.030 0.359 2.128 - 3TET C51 96 4.075 0.242 2.058 - 3TET C52 97 4.194 0.238 1.992 - 3TET C53 98 4.284 0.345 2.001 - 3TET O6 99 4.413 0.331 1.939 - 3TET C54 100 4.506 0.443 1.924 - 3TET C55 101 4.246 0.457 2.083 - 3TET C56 102 4.121 0.465 2.141 - 3TET C57 103 3.997 0.118 2.050 - 3TET C58 104 3.971 0.053 1.926 - 3TET C59 105 3.889 -0.062 1.932 - 3TET C60 106 3.834 -0.111 2.051 - 3TET C61 107 3.859 -0.045 2.168 - 3TET C62 108 3.945 0.061 2.168 - 3TET C63 109 3.809 -0.110 2.295 - 3TET N3 110 3.819 -0.013 2.406 - 3TET C64 111 3.892 -0.234 2.324 - 3TET C65 112 3.774 0.353 2.113 - 3TET C66 113 3.649 0.360 2.176 - 3TET H39 114 3.752 0.483 2.483 - 3TET H40 115 3.964 0.469 2.367 - 3TET H41 116 4.222 0.152 1.932 - 3TET H42 117 4.541 0.480 2.021 - 3TET H43 118 4.457 0.524 1.869 - 3TET H44 119 4.590 0.417 1.861 - 3TET H45 120 4.311 0.540 2.108 - 3TET H46 121 4.091 0.558 2.188 - 3TET H47 122 4.011 0.087 1.832 - 3TET H48 123 3.866 -0.106 1.835 - 3TET H49 124 3.772 -0.200 2.053 - 3TET H50 125 3.972 0.109 2.262 - 3TET H51 126 3.704 -0.138 2.279 - 3TET H52 127 3.871 -0.047 2.486 - 3TET H53 128 3.848 -0.289 2.409 - 3TET H54 129 3.996 -0.215 2.354 - 3TET H55 130 3.901 -0.297 2.235 - 3TET H56 131 3.788 0.297 2.020 - 3TET H57 132 3.567 0.318 2.119 - 4TET C67 133 3.718 0.081 2.438 - 4TET O7 134 3.623 0.081 2.365 - 4TET C68 135 3.723 0.158 2.562 - 4TET C69 136 3.609 0.219 2.620 - 4TET C70 137 3.618 0.292 2.739 - 4TET C71 138 3.740 0.336 2.791 - 4TET C72 139 3.759 0.416 2.906 - 4TET C73 140 3.844 0.389 3.017 - 4TET C74 141 3.846 0.470 3.125 - 4TET C75 142 3.780 0.596 3.121 - 4TET O8 143 3.807 0.674 3.235 - 4TET C76 144 3.719 0.781 3.278 - 4TET C77 145 3.698 0.628 3.015 - 4TET C78 146 3.685 0.536 2.909 - 4TET C79 147 3.915 0.260 3.032 - 4TET C80 148 4.045 0.260 3.079 - 4TET C81 149 4.113 0.145 3.098 - 4TET C82 150 4.058 0.019 3.067 - 4TET C83 151 3.929 0.018 3.014 - 4TET C84 152 3.858 0.138 2.993 - 4TET C85 153 3.876 -0.117 2.969 - 4TET N4 154 3.875 -0.108 2.824 - 4TET C86 155 3.728 -0.139 3.018 - 4TET C87 156 3.853 0.283 2.721 - 4TET C88 157 3.852 0.191 2.616 - 4TET H58 158 3.512 0.196 2.576 - 4TET H59 159 3.529 0.320 2.795 - 4TET H60 160 3.906 0.449 3.213 - 4TET H61 161 3.763 0.842 3.357 - 4TET H62 162 3.624 0.743 3.318 - 4TET H63 163 3.696 0.851 3.196 - 4TET H64 164 3.645 0.724 3.017 - 4TET H65 165 3.624 0.560 2.821 - 4TET H66 166 4.091 0.352 3.113 - 4TET H67 167 4.214 0.159 3.135 - 4TET H68 168 4.120 -0.070 3.068 - 4TET H69 169 3.758 0.133 2.951 - 4TET H70 170 3.935 -0.203 2.999 - 4TET H71 171 3.820 -0.035 2.779 - 4TET H72 172 3.731 -0.147 3.128 - 4TET H73 173 3.681 -0.231 2.983 - 4TET H74 174 3.664 -0.055 2.990 - 4TET H75 175 3.951 0.312 2.757 - 4TET H76 176 3.947 0.158 2.575 - 5CAP C89 177 3.582 0.952 1.771 - 5CAP O9 178 3.563 0.995 1.910 - 5CAP H77 179 3.493 0.979 1.714 - 5CAP H78 180 3.590 0.844 1.769 - 5CAP H79 181 3.675 0.995 1.731 - 6CAP C90 182 4.200 -0.325 2.617 - 6CAP C91 183 4.208 -0.210 2.722 - 6CAP C92 184 4.255 -0.078 2.659 - 6CAP C93 185 4.301 -0.258 2.835 - 6CAP O10 186 4.085 -0.201 2.795 - 6CAP C94 187 3.971 -0.149 2.738 - 6CAP O11 188 3.942 -0.140 2.620 - 6CAP H80 189 4.155 -0.411 2.668 - 6CAP H81 190 4.295 -0.351 2.571 - 6CAP H82 191 4.130 -0.290 2.540 - 6CAP H83 192 4.345 -0.093 2.599 - 6CAP H84 193 4.280 0.000 2.732 - 6CAP H85 194 4.174 -0.044 2.592 - 6CAP H86 195 4.400 -0.276 2.792 - 6CAP H87 196 4.311 -0.178 2.909 - 6CAP H88 197 4.263 -0.351 2.878 - 4.32670 4.32670 4.32670 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 153600.0 - 197 - 1TET C1 1 3.942 1.688 2.340 - 1TET O1 2 3.902 1.799 2.387 - 1TET C2 3 3.968 1.576 2.436 - 1TET C3 4 3.955 1.445 2.400 - 1TET C4 5 3.967 1.345 2.497 - 1TET C5 6 3.997 1.376 2.628 - 1TET C6 7 4.025 1.267 2.731 - 1TET C7 8 3.956 1.143 2.754 - 1TET C8 9 3.991 1.058 2.862 - 1TET C9 10 4.094 1.085 2.945 - 1TET O2 11 4.126 1.000 3.046 - 1TET C10 12 4.255 1.006 3.102 - 1TET C11 13 4.167 1.199 2.919 - 1TET C12 14 4.129 1.292 2.819 - 1TET C13 15 3.836 1.092 2.684 - 1TET C14 16 3.737 1.186 2.652 - 1TET C15 17 3.623 1.138 2.586 - 1TET C16 18 3.606 1.006 2.549 - 1TET C17 19 3.699 0.913 2.572 - 1TET C18 20 3.815 0.958 2.640 - 1TET C19 21 3.674 0.768 2.540 - 1TET N1 22 3.564 0.739 2.448 - 1TET C20 23 3.643 0.699 2.667 - 1TET C21 24 4.020 1.508 2.663 - 1TET C22 25 4.003 1.608 2.570 - 1TET H1 26 3.924 1.423 2.298 - 1TET H2 27 3.959 1.241 2.468 - 1TET H3 28 3.933 0.968 2.886 - 1TET H4 29 4.263 1.080 3.182 - 1TET H5 30 4.334 1.024 3.029 - 1TET H6 31 4.272 0.906 3.143 - 1TET H7 32 4.249 1.232 2.983 - 1TET H8 33 4.186 1.383 2.808 - 1TET H9 34 3.749 1.291 2.677 - 1TET H10 35 3.536 1.201 2.568 - 1TET H11 36 3.511 0.974 2.506 - 1TET H12 37 3.893 0.885 2.659 - 1TET H13 38 3.762 0.718 2.501 - 1TET H14 39 3.476 0.707 2.488 - 1TET H15 40 3.720 0.727 2.740 - 1TET H16 41 3.644 0.590 2.664 - 1TET H17 42 3.543 0.731 2.701 - 1TET H18 43 4.034 1.527 2.769 - 1TET H19 44 4.016 1.713 2.597 - 2TET C23 45 3.569 0.747 2.313 - 2TET O3 46 3.676 0.773 2.266 - 2TET C24 47 3.457 0.699 2.225 - 2TET C25 48 3.327 0.712 2.262 - 2TET C26 49 3.224 0.672 2.177 - 2TET C27 50 3.247 0.617 2.052 - 2TET C28 51 3.136 0.582 1.960 - 2TET C29 52 3.017 0.514 1.994 - 2TET C30 53 2.912 0.500 1.902 - 2TET C31 54 2.922 0.549 1.767 - 2TET O4 55 2.822 0.540 1.667 - 2TET C32 56 2.692 0.492 1.700 - 2TET C33 57 3.039 0.616 1.728 - 2TET C34 58 3.140 0.626 1.826 - 2TET C35 59 2.998 0.451 2.126 - 2TET C36 60 2.878 0.475 2.197 - 2TET C37 61 2.864 0.417 2.322 - 2TET C38 62 2.964 0.336 2.381 - 2TET C39 63 3.088 0.319 2.316 - 2TET C40 64 3.098 0.372 2.188 - 2TET C41 65 3.193 0.227 2.369 - 2TET N2 66 3.329 0.250 2.314 - 2TET C42 67 3.147 0.086 2.345 - 2TET C43 68 3.381 0.596 2.015 - 2TET C44 69 3.483 0.649 2.097 - 2TET H20 70 3.291 0.765 2.349 - 2TET H21 71 3.123 0.679 2.214 - 2TET H22 72 2.828 0.441 1.936 - 2TET H23 73 2.647 0.556 1.776 - 2TET H24 74 2.699 0.386 1.728 - 2TET H25 75 2.630 0.502 1.611 - 2TET H26 76 3.052 0.650 1.626 - 2TET H27 77 3.228 0.682 1.797 - 2TET H28 78 2.799 0.537 2.157 - 2TET H29 79 2.772 0.429 2.379 - 2TET H30 80 2.943 0.275 2.469 - 2TET H31 81 3.189 0.358 2.130 - 2TET H32 82 3.193 0.248 2.476 - 2TET H33 83 3.354 0.214 2.222 - 2TET H34 84 3.140 0.061 2.238 - 2TET H35 85 3.048 0.067 2.387 - 2TET H36 86 3.216 0.021 2.401 - 2TET H37 87 3.407 0.546 1.922 - 2TET H38 88 3.585 0.636 2.065 - 3TET C45 89 3.419 0.342 2.367 - 3TET O5 90 3.392 0.413 2.465 - 3TET C46 91 3.549 0.363 2.302 - 3TET C47 92 3.662 0.427 2.371 - 3TET C48 93 3.785 0.448 2.300 - 3TET C49 94 3.798 0.419 2.167 - 3TET C50 95 3.933 0.441 2.098 - 3TET C51 96 3.995 0.342 2.015 - 3TET C52 97 4.122 0.366 1.956 - 3TET C53 98 4.191 0.483 1.993 - 3TET O6 99 4.322 0.497 1.945 - 3TET C54 100 4.420 0.527 2.045 - 3TET C55 101 4.129 0.584 2.066 - 3TET C56 102 3.991 0.563 2.115 - 3TET C57 103 3.941 0.205 1.996 - 3TET C58 104 3.913 0.157 1.864 - 3TET C59 105 3.870 0.028 1.849 - 3TET C60 106 3.846 -0.056 1.957 - 3TET C61 107 3.866 -0.007 2.086 - 3TET C62 108 3.917 0.114 2.103 - 3TET C63 109 3.825 -0.091 2.206 - 3TET N3 110 3.788 -0.013 2.322 - 3TET C64 111 3.943 -0.179 2.244 - 3TET C65 112 3.688 0.365 2.100 - 3TET C66 113 3.567 0.331 2.166 - 3TET H39 114 3.659 0.452 2.476 - 3TET H40 115 3.867 0.489 2.358 - 3TET H41 116 4.174 0.292 1.896 - 3TET H42 117 4.520 0.532 2.003 - 3TET H43 118 4.418 0.446 2.118 - 3TET H44 119 4.392 0.621 2.092 - 3TET H45 120 4.176 0.681 2.080 - 3TET H46 121 3.943 0.645 2.167 - 3TET H47 122 3.924 0.215 1.772 - 3TET H48 123 3.855 -0.013 1.750 - 3TET H49 124 3.818 -0.160 1.935 - 3TET H50 125 3.950 0.146 2.202 - 3TET H51 126 3.736 -0.147 2.173 - 3TET H52 127 3.867 0.016 2.379 - 3TET H53 128 3.916 -0.235 2.334 - 3TET H54 129 4.026 -0.111 2.268 - 3TET H55 130 3.971 -0.253 2.169 - 3TET H56 131 3.698 0.326 1.999 - 3TET H57 132 3.492 0.286 2.103 - 4TET C67 133 3.664 -0.001 2.378 - 4TET O7 134 3.563 -0.061 2.336 - 4TET C68 135 3.653 0.087 2.496 - 4TET C69 136 3.527 0.100 2.558 - 4TET C70 137 3.508 0.196 2.662 - 4TET C71 138 3.614 0.270 2.715 - 4TET C72 139 3.591 0.358 2.831 - 4TET C73 140 3.666 0.356 2.954 - 4TET C74 141 3.628 0.434 3.063 - 4TET C75 142 3.519 0.516 3.059 - 4TET O8 143 3.504 0.592 3.169 - 4TET C76 144 3.421 0.707 3.165 - 4TET C77 145 3.437 0.520 2.945 - 4TET C78 146 3.473 0.437 2.836 - 4TET C79 147 3.788 0.275 2.979 - 4TET C80 148 3.909 0.333 3.020 - 4TET C81 149 4.022 0.254 3.035 - 4TET C82 150 4.020 0.117 3.000 - 4TET C83 151 3.908 0.062 2.951 - 4TET C84 152 3.789 0.137 2.947 - 4TET C85 153 3.916 -0.076 2.898 - 4TET N4 154 3.900 -0.069 2.754 - 4TET C86 155 3.808 -0.174 2.951 - 4TET C87 156 3.741 0.252 2.650 - 4TET C88 157 3.757 0.162 2.545 - 4TET H58 158 3.440 0.045 2.523 - 4TET H59 159 3.412 0.199 2.713 - 4TET H60 160 3.692 0.440 3.151 - 4TET H61 161 3.442 0.757 3.070 - 4TET H62 162 3.443 0.778 3.245 - 4TET H63 163 3.318 0.669 3.163 - 4TET H64 164 3.349 0.582 2.941 - 4TET H65 165 3.409 0.447 2.748 - 4TET H66 166 3.932 0.437 3.040 - 4TET H67 167 4.120 0.293 3.057 - 4TET H68 168 4.109 0.054 2.998 - 4TET H69 169 3.698 0.091 2.909 - 4TET H70 170 4.013 -0.115 2.930 - 4TET H71 171 3.816 -0.029 2.712 - 4TET H72 172 3.729 -0.175 2.875 - 4TET H73 173 3.767 -0.147 3.048 - 4TET H74 174 3.848 -0.274 2.965 - 4TET H75 175 3.830 0.307 2.680 - 4TET H76 176 3.855 0.154 2.500 - 5CAP C89 177 3.916 1.764 2.115 - 5CAP O9 178 3.960 1.662 2.208 - 5CAP H77 179 3.939 1.733 2.013 - 5CAP H78 180 3.961 1.859 2.143 - 5CAP H79 181 3.811 1.789 2.122 - 6CAP C90 182 4.355 -0.014 2.780 - 6CAP C91 183 4.256 -0.029 2.669 - 6CAP C92 184 4.309 -0.108 2.552 - 6CAP C93 185 4.234 0.115 2.609 - 6CAP O10 186 4.135 -0.082 2.725 - 6CAP C94 187 4.010 -0.060 2.672 - 6CAP O11 188 3.984 -0.067 2.551 - 6CAP H80 189 4.361 -0.106 2.837 - 6CAP H81 190 4.332 0.063 2.854 - 6CAP H82 191 4.451 0.018 2.739 - 6CAP H83 192 4.354 -0.201 2.587 - 6CAP H84 193 4.387 -0.055 2.496 - 6CAP H85 194 4.235 -0.131 2.474 - 6CAP H86 195 4.326 0.172 2.592 - 6CAP H87 196 4.186 0.107 2.511 - 6CAP H88 197 4.165 0.169 2.674 - 4.33100 4.33100 4.33100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154400.0 - 197 - 1TET C1 1 3.569 1.659 2.598 - 1TET O1 2 3.578 1.725 2.700 - 1TET C2 3 3.685 1.569 2.569 - 1TET C3 4 3.664 1.455 2.493 - 1TET C4 5 3.770 1.364 2.480 - 1TET C5 6 3.900 1.390 2.536 - 1TET C6 7 4.014 1.303 2.519 - 1TET C7 8 4.011 1.163 2.546 - 1TET C8 9 4.127 1.085 2.519 - 1TET C9 10 4.242 1.144 2.465 - 1TET O2 11 4.349 1.069 2.445 - 1TET C10 12 4.462 1.108 2.529 - 1TET C11 13 4.240 1.279 2.434 - 1TET C12 14 4.126 1.361 2.460 - 1TET C13 15 3.898 1.089 2.608 - 1TET C14 16 3.812 1.149 2.698 - 1TET C15 17 3.703 1.078 2.747 - 1TET C16 18 3.680 0.945 2.704 - 1TET C17 19 3.768 0.883 2.611 - 1TET C18 20 3.874 0.956 2.565 - 1TET C19 21 3.738 0.738 2.571 - 1TET N1 22 3.611 0.739 2.499 - 1TET C20 23 3.720 0.640 2.689 - 1TET C21 24 3.914 1.507 2.613 - 1TET C22 25 3.810 1.598 2.625 - 1TET H1 26 3.574 1.428 2.439 - 1TET H2 27 3.755 1.276 2.418 - 1TET H3 28 4.134 0.981 2.547 - 1TET H4 29 4.541 1.033 2.513 - 1TET H5 30 4.436 1.107 2.635 - 1TET H6 31 4.497 1.208 2.506 - 1TET H7 32 4.321 1.338 2.390 - 1TET H8 33 4.117 1.463 2.425 - 1TET H9 34 3.836 1.245 2.742 - 1TET H10 35 3.637 1.124 2.820 - 1TET H11 36 3.596 0.893 2.746 - 1TET H12 37 3.935 0.913 2.486 - 1TET H13 38 3.817 0.700 2.505 - 1TET H14 39 3.529 0.705 2.551 - 1TET H15 40 3.819 0.612 2.726 - 1TET H16 41 3.669 0.550 2.654 - 1TET H17 42 3.666 0.680 2.775 - 1TET H18 43 4.010 1.526 2.659 - 1TET H19 44 3.820 1.690 2.683 - 2TET C23 45 3.604 0.734 2.359 - 2TET O3 46 3.709 0.752 2.293 - 2TET C24 47 3.480 0.722 2.287 - 2TET C25 48 3.356 0.745 2.354 - 2TET C26 49 3.239 0.719 2.288 - 2TET C27 50 3.238 0.675 2.155 - 2TET C28 51 3.108 0.672 2.078 - 2TET C29 52 3.000 0.598 2.136 - 2TET C30 53 2.885 0.595 2.054 - 2TET C31 54 2.878 0.650 1.930 - 2TET O4 55 2.762 0.626 1.860 - 2TET C32 56 2.744 0.674 1.729 - 2TET C33 57 2.986 0.719 1.878 - 2TET C34 58 3.100 0.734 1.959 - 2TET C35 59 2.998 0.509 2.255 - 2TET C36 60 2.885 0.502 2.342 - 2TET C37 61 2.883 0.426 2.455 - 2TET C38 62 2.994 0.354 2.486 - 2TET C39 63 3.110 0.348 2.397 - 2TET C40 64 3.108 0.425 2.284 - 2TET C41 65 3.236 0.259 2.434 - 2TET N2 66 3.350 0.297 2.351 - 2TET C42 67 3.200 0.118 2.397 - 2TET C43 68 3.358 0.659 2.088 - 2TET C44 69 3.478 0.687 2.149 - 2TET H20 70 3.357 0.773 2.459 - 2TET H21 71 3.147 0.744 2.340 - 2TET H22 72 2.794 0.544 2.088 - 2TET H23 73 2.735 0.782 1.738 - 2TET H24 74 2.654 0.623 1.693 - 2TET H25 75 2.825 0.653 1.658 - 2TET H26 76 2.981 0.771 1.783 - 2TET H27 77 3.181 0.798 1.925 - 2TET H28 78 2.800 0.567 2.320 - 2TET H29 79 2.797 0.422 2.521 - 2TET H30 80 3.002 0.293 2.577 - 2TET H31 81 3.196 0.425 2.220 - 2TET H32 82 3.264 0.257 2.540 - 2TET H33 83 3.360 0.258 2.258 - 2TET H34 84 3.193 0.101 2.289 - 2TET H35 85 3.107 0.083 2.442 - 2TET H36 86 3.280 0.055 2.440 - 2TET H37 87 3.355 0.629 1.983 - 2TET H38 88 3.568 0.680 2.090 - 3TET C45 89 3.451 0.378 2.390 - 3TET O5 90 3.452 0.442 2.495 - 3TET C46 91 3.568 0.385 2.307 - 3TET C47 92 3.695 0.422 2.359 - 3TET C48 93 3.808 0.426 2.277 - 3TET C49 94 3.801 0.396 2.141 - 3TET C50 95 3.921 0.408 2.056 - 3TET C51 96 3.981 0.299 1.976 - 3TET C52 97 4.087 0.335 1.895 - 3TET C53 98 4.145 0.461 1.893 - 3TET O6 99 4.251 0.482 1.806 - 3TET C54 100 4.270 0.617 1.768 - 3TET C55 101 4.086 0.564 1.974 - 3TET C56 102 3.976 0.537 2.052 - 3TET C57 103 3.917 0.166 1.966 - 3TET C58 104 3.888 0.104 1.843 - 3TET C59 105 3.847 -0.030 1.845 - 3TET C60 106 3.828 -0.097 1.966 - 3TET C61 107 3.856 -0.035 2.090 - 3TET C62 108 3.900 0.094 2.083 - 3TET C63 109 3.834 -0.117 2.216 - 3TET N3 110 3.813 -0.036 2.333 - 3TET C64 111 3.958 -0.202 2.244 - 3TET C65 112 3.675 0.355 2.085 - 3TET C66 113 3.566 0.351 2.170 - 3TET H39 114 3.699 0.440 2.465 - 3TET H40 115 3.904 0.453 2.322 - 3TET H41 116 4.122 0.262 1.823 - 3TET H42 117 4.349 0.625 1.693 - 3TET H43 118 4.294 0.681 1.854 - 3TET H44 119 4.179 0.662 1.726 - 3TET H45 120 4.125 0.664 1.974 - 3TET H46 121 3.930 0.619 2.104 - 3TET H47 122 3.897 0.153 1.747 - 3TET H48 123 3.829 -0.088 1.754 - 3TET H49 124 3.793 -0.199 1.967 - 3TET H50 125 3.940 0.137 2.175 - 3TET H51 126 3.752 -0.187 2.195 - 3TET H52 127 3.885 -0.014 2.402 - 3TET H53 128 3.942 -0.251 2.341 - 3TET H54 129 4.045 -0.138 2.247 - 3TET H55 130 3.978 -0.273 2.163 - 3TET H56 131 3.665 0.328 1.981 - 3TET H57 132 3.472 0.328 2.120 - 4TET C67 133 3.691 0.014 2.377 - 4TET O7 134 3.597 -0.013 2.304 - 4TET C68 135 3.681 0.079 2.509 - 4TET C69 136 3.561 0.068 2.582 - 4TET C70 137 3.545 0.148 2.698 - 4TET C71 138 3.652 0.227 2.745 - 4TET C72 139 3.638 0.308 2.868 - 4TET C73 140 3.730 0.318 2.976 - 4TET C74 141 3.712 0.412 3.079 - 4TET C75 142 3.600 0.489 3.078 - 4TET O8 143 3.580 0.569 3.185 - 4TET C76 144 3.520 0.694 3.167 - 4TET C77 145 3.517 0.487 2.969 - 4TET C78 146 3.532 0.398 2.861 - 4TET C79 147 3.856 0.240 2.985 - 4TET C80 148 3.977 0.292 3.031 - 4TET C81 149 4.092 0.208 3.032 - 4TET C82 150 4.088 0.075 2.991 - 4TET C83 151 3.972 0.020 2.957 - 4TET C84 152 3.852 0.104 2.952 - 4TET C85 153 3.968 -0.127 2.905 - 4TET N4 154 3.940 -0.117 2.760 - 4TET C86 155 3.855 -0.214 2.969 - 4TET C87 156 3.771 0.226 2.679 - 4TET C88 157 3.786 0.159 2.557 - 4TET H58 158 3.483 0.002 2.548 - 4TET H59 159 3.446 0.152 2.742 - 4TET H60 160 3.780 0.417 3.164 - 4TET H61 161 3.413 0.674 3.160 - 4TET H62 162 3.555 0.745 3.077 - 4TET H63 163 3.552 0.766 3.244 - 4TET H64 164 3.441 0.565 2.964 - 4TET H65 165 3.474 0.406 2.770 - 4TET H66 166 3.984 0.399 3.051 - 4TET H67 167 4.184 0.251 3.072 - 4TET H68 168 4.177 0.012 3.001 - 4TET H69 169 3.753 0.064 2.933 - 4TET H70 170 4.064 -0.177 2.926 - 4TET H71 171 3.853 -0.070 2.736 - 4TET H72 172 3.885 -0.319 2.955 - 4TET H73 173 3.759 -0.194 2.923 - 4TET H74 174 3.836 -0.205 3.076 - 4TET H75 175 3.850 0.287 2.719 - 4TET H76 176 3.877 0.171 2.501 - 5CAP C89 177 3.347 1.741 2.550 - 5CAP O9 178 3.457 1.644 2.527 - 5CAP H77 179 3.367 1.836 2.501 - 5CAP H78 180 3.332 1.765 2.656 - 5CAP H79 181 3.256 1.709 2.499 - 6CAP C90 182 4.382 -0.142 2.769 - 6CAP C91 183 4.280 -0.104 2.665 - 6CAP C92 184 4.313 -0.173 2.528 - 6CAP C93 185 4.277 0.048 2.650 - 6CAP O10 186 4.157 -0.156 2.714 - 6CAP C94 187 4.039 -0.109 2.671 - 6CAP O11 188 4.013 -0.068 2.558 - 6CAP H80 189 4.369 -0.250 2.777 - 6CAP H81 190 4.357 -0.091 2.862 - 6CAP H82 191 4.484 -0.110 2.741 - 6CAP H83 192 4.257 -0.122 2.448 - 6CAP H84 193 4.274 -0.274 2.532 - 6CAP H85 194 4.421 -0.180 2.507 - 6CAP H86 195 4.218 0.081 2.564 - 6CAP H87 196 4.236 0.102 2.737 - 6CAP H88 197 4.377 0.089 2.638 - 4.33854 4.33854 4.33854 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 155000.0 - 197 - 1TET C1 1 3.422 1.133 2.201 - 1TET O1 2 3.472 1.114 2.094 - 1TET C2 3 3.508 1.173 2.313 - 1TET C3 4 3.448 1.191 2.438 - 1TET C4 5 3.522 1.242 2.543 - 1TET C5 6 3.658 1.262 2.528 - 1TET C6 7 3.733 1.305 2.646 - 1TET C7 8 3.863 1.253 2.676 - 1TET C8 9 3.929 1.309 2.788 - 1TET C9 10 3.881 1.415 2.863 - 1TET O2 11 3.964 1.454 2.966 - 1TET C10 12 3.940 1.577 3.032 - 1TET C11 13 3.759 1.473 2.828 - 1TET C12 14 3.688 1.412 2.728 - 1TET C13 15 3.925 1.128 2.616 - 1TET C14 16 4.056 1.143 2.566 - 1TET C15 17 4.128 1.042 2.509 - 1TET C16 18 4.062 0.915 2.487 - 1TET C17 19 3.927 0.901 2.529 - 1TET C18 20 3.858 1.010 2.587 - 1TET C19 21 3.866 0.763 2.504 - 1TET N1 22 3.748 0.782 2.427 - 1TET C20 23 3.838 0.693 2.636 - 1TET C21 24 3.725 1.246 2.404 - 1TET C22 25 3.649 1.196 2.297 - 1TET H1 26 3.347 1.158 2.460 - 1TET H2 27 3.477 1.255 2.642 - 1TET H3 28 4.025 1.267 2.814 - 1TET H4 29 3.859 1.581 3.104 - 1TET H5 30 3.917 1.664 2.969 - 1TET H6 31 4.031 1.601 3.089 - 1TET H7 32 3.711 1.550 2.887 - 1TET H8 33 3.589 1.451 2.706 - 1TET H9 34 4.105 1.238 2.582 - 1TET H10 35 4.230 1.047 2.475 - 1TET H11 36 4.112 0.830 2.441 - 1TET H12 37 3.757 0.996 2.623 - 1TET H13 38 3.941 0.704 2.450 - 1TET H14 39 3.661 0.779 2.479 - 1TET H15 40 3.768 0.744 2.703 - 1TET H16 41 3.937 0.676 2.679 - 1TET H17 42 3.794 0.595 2.614 - 1TET H18 43 3.830 1.273 2.399 - 1TET H19 44 3.699 1.181 2.203 - 2TET C23 45 3.738 0.745 2.297 - 2TET O3 46 3.840 0.719 2.236 - 2TET C24 47 3.604 0.734 2.236 - 2TET C25 48 3.590 0.657 2.123 - 2TET C26 49 3.472 0.640 2.061 - 2TET C27 50 3.360 0.717 2.098 - 2TET C28 51 3.235 0.707 2.022 - 2TET C29 52 3.112 0.678 2.080 - 2TET C30 53 2.994 0.689 2.004 - 2TET C31 54 2.998 0.709 1.866 - 2TET O4 55 2.878 0.709 1.801 - 2TET C32 56 2.880 0.674 1.668 - 2TET C33 57 3.119 0.737 1.808 - 2TET C34 58 3.234 0.734 1.888 - 2TET C35 59 3.102 0.637 2.226 - 2TET C36 60 3.008 0.700 2.313 - 2TET C37 61 2.992 0.658 2.441 - 2TET C38 62 3.064 0.543 2.488 - 2TET C39 63 3.157 0.480 2.408 - 2TET C40 64 3.176 0.531 2.278 - 2TET C41 65 3.237 0.359 2.465 - 2TET N2 66 3.354 0.336 2.392 - 2TET C42 67 3.154 0.234 2.452 - 2TET C43 68 3.372 0.797 2.212 - 2TET C44 69 3.493 0.808 2.280 - 2TET H20 70 3.664 0.587 2.084 - 2TET H21 71 3.467 0.573 1.977 - 2TET H22 72 2.896 0.683 2.050 - 2TET H23 73 2.798 0.607 1.638 - 2TET H24 74 2.971 0.619 1.642 - 2TET H25 75 2.879 0.762 1.602 - 2TET H26 76 3.123 0.755 1.700 - 2TET H27 77 3.329 0.760 1.844 - 2TET H28 78 2.948 0.784 2.282 - 2TET H29 79 2.930 0.714 2.510 - 2TET H30 80 3.039 0.501 2.585 - 2TET H31 81 3.248 0.485 2.211 - 2TET H32 82 3.269 0.369 2.569 - 2TET H33 83 3.354 0.258 2.326 - 2TET H34 84 3.053 0.255 2.487 - 2TET H35 85 3.200 0.153 2.509 - 2TET H36 86 3.143 0.199 2.349 - 2TET H37 87 3.283 0.852 2.244 - 2TET H38 88 3.500 0.871 2.368 - 3TET C45 89 3.476 0.404 2.400 - 3TET O5 90 3.489 0.484 2.492 - 3TET C46 91 3.585 0.362 2.312 - 3TET C47 92 3.715 0.411 2.343 - 3TET C48 93 3.825 0.385 2.264 - 3TET C49 94 3.816 0.308 2.146 - 3TET C50 95 3.928 0.298 2.056 - 3TET C51 96 3.963 0.175 1.993 - 3TET C52 97 4.070 0.175 1.899 - 3TET C53 98 4.146 0.294 1.872 - 3TET O6 99 4.255 0.288 1.791 - 3TET C54 100 4.352 0.390 1.800 - 3TET C55 101 4.109 0.415 1.932 - 3TET C56 102 4.001 0.413 2.021 - 3TET C57 103 3.892 0.053 2.019 - 3TET C58 104 3.833 -0.013 1.907 - 3TET C59 105 3.758 -0.130 1.926 - 3TET C60 106 3.746 -0.183 2.053 - 3TET C61 107 3.797 -0.114 2.166 - 3TET C62 108 3.876 -0.001 2.144 - 3TET C63 109 3.772 -0.169 2.310 - 3TET N3 110 3.764 -0.058 2.407 - 3TET C64 111 3.881 -0.261 2.360 - 3TET C65 112 3.690 0.247 2.127 - 3TET C66 113 3.576 0.276 2.202 - 3TET H39 114 3.735 0.485 2.420 - 3TET H40 115 3.920 0.427 2.295 - 3TET H41 116 4.104 0.081 1.858 - 3TET H42 117 4.323 0.480 1.744 - 3TET H43 118 4.451 0.362 1.761 - 3TET H44 119 4.371 0.424 1.902 - 3TET H45 120 4.167 0.505 1.914 - 3TET H46 121 3.971 0.510 2.059 - 3TET H47 122 3.842 0.036 1.811 - 3TET H48 123 3.712 -0.183 1.844 - 3TET H49 124 3.698 -0.278 2.071 - 3TET H50 125 3.924 0.049 2.227 - 3TET H51 126 3.686 -0.235 2.299 - 3TET H52 127 3.851 -0.037 2.454 - 3TET H53 128 3.965 -0.199 2.389 - 3TET H54 129 3.920 -0.321 2.278 - 3TET H55 130 3.847 -0.318 2.447 - 3TET H56 131 3.672 0.186 2.040 - 3TET H57 132 3.479 0.233 2.178 - 4TET C67 133 3.649 0.012 2.432 - 4TET O7 134 3.545 -0.021 2.391 - 4TET C68 135 3.658 0.120 2.541 - 4TET C69 136 3.544 0.157 2.616 - 4TET C70 137 3.555 0.250 2.717 - 4TET C71 138 3.678 0.309 2.744 - 4TET C72 139 3.676 0.414 2.853 - 4TET C73 140 3.771 0.427 2.959 - 4TET C74 141 3.759 0.533 3.048 - 4TET C75 142 3.651 0.624 3.045 - 4TET O8 143 3.624 0.715 3.139 - 4TET C76 144 3.703 0.715 3.260 - 4TET C77 145 3.568 0.617 2.932 - 4TET C78 146 3.579 0.512 2.837 - 4TET C79 147 3.893 0.344 2.975 - 4TET C80 148 4.017 0.404 2.995 - 4TET C81 149 4.132 0.331 3.011 - 4TET C82 150 4.130 0.193 3.014 - 4TET C83 151 4.003 0.126 2.990 - 4TET C84 152 3.889 0.209 2.969 - 4TET C85 153 4.003 -0.023 2.972 - 4TET N4 154 3.966 -0.060 2.840 - 4TET C86 155 3.901 -0.077 3.080 - 4TET C87 156 3.791 0.282 2.668 - 4TET C88 157 3.780 0.184 2.571 - 4TET H58 158 3.452 0.111 2.585 - 4TET H59 159 3.468 0.274 2.776 - 4TET H60 160 3.837 0.551 3.121 - 4TET H61 161 3.810 0.731 3.242 - 4TET H62 162 3.691 0.626 3.322 - 4TET H63 163 3.664 0.795 3.324 - 4TET H64 164 3.493 0.696 2.926 - 4TET H65 165 3.508 0.512 2.756 - 4TET H66 166 4.020 0.512 2.981 - 4TET H67 167 4.227 0.380 3.025 - 4TET H68 168 4.226 0.141 3.017 - 4TET H69 169 3.791 0.164 2.951 - 4TET H70 170 4.100 -0.063 2.999 - 4TET H71 171 3.867 -0.046 2.816 - 4TET H72 172 3.943 -0.066 3.180 - 4TET H73 173 3.880 -0.183 3.063 - 4TET H74 174 3.803 -0.027 3.077 - 4TET H75 175 3.881 0.340 2.686 - 4TET H76 176 3.862 0.164 2.503 - 5CAP C89 177 3.208 1.096 2.108 - 5CAP O9 178 3.287 1.131 2.222 - 5CAP H77 179 3.194 1.188 2.051 - 5CAP H78 180 3.110 1.061 2.143 - 5CAP H79 181 3.246 1.022 2.038 - 6CAP C90 182 4.273 -0.220 2.591 - 6CAP C91 183 4.271 -0.070 2.638 - 6CAP C92 184 4.250 0.018 2.513 - 6CAP C93 185 4.411 -0.030 2.701 - 6CAP O10 186 4.177 -0.037 2.742 - 6CAP C94 187 4.053 -0.068 2.734 - 6CAP O11 188 3.994 -0.100 2.633 - 6CAP H80 189 4.196 -0.250 2.518 - 6CAP H81 190 4.271 -0.283 2.680 - 6CAP H82 191 4.365 -0.244 2.537 - 6CAP H83 192 4.340 0.004 2.452 - 6CAP H84 193 4.245 0.124 2.538 - 6CAP H85 194 4.163 -0.011 2.455 - 6CAP H86 195 4.487 -0.000 2.628 - 6CAP H87 196 4.395 0.059 2.762 - 6CAP H88 197 4.442 -0.121 2.753 - 4.33143 4.33143 4.33143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156800.0 - 197 - 1TET C1 1 3.564 1.084 2.026 - 1TET O1 2 3.449 1.083 1.987 - 1TET C2 3 3.579 1.137 2.164 - 1TET C3 4 3.474 1.155 2.261 - 1TET C4 5 3.492 1.209 2.383 - 1TET C5 6 3.626 1.247 2.426 - 1TET C6 7 3.641 1.322 2.554 - 1TET C7 8 3.739 1.292 2.649 - 1TET C8 9 3.745 1.358 2.770 - 1TET C9 10 3.655 1.457 2.807 - 1TET O2 11 3.672 1.531 2.925 - 1TET C10 12 3.575 1.627 2.957 - 1TET C11 13 3.554 1.484 2.711 - 1TET C12 14 3.546 1.419 2.586 - 1TET C13 15 3.841 1.183 2.638 - 1TET C14 16 3.982 1.204 2.662 - 1TET C15 17 4.065 1.096 2.657 - 1TET C16 18 4.026 0.961 2.626 - 1TET C17 19 3.890 0.939 2.610 - 1TET C18 20 3.800 1.048 2.621 - 1TET C19 21 3.833 0.798 2.594 - 1TET N1 22 3.714 0.794 2.512 - 1TET C20 23 3.805 0.740 2.735 - 1TET C21 24 3.734 1.216 2.337 - 1TET C22 25 3.708 1.163 2.207 - 1TET H1 26 3.374 1.133 2.225 - 1TET H2 27 3.403 1.222 2.442 - 1TET H3 28 3.819 1.321 2.842 - 1TET H4 29 3.476 1.582 2.953 - 1TET H5 30 3.578 1.712 2.889 - 1TET H6 31 3.606 1.666 3.054 - 1TET H7 32 3.486 1.566 2.731 - 1TET H8 33 3.463 1.444 2.522 - 1TET H9 34 4.013 1.307 2.671 - 1TET H10 35 4.171 1.115 2.672 - 1TET H11 36 4.086 0.872 2.640 - 1TET H12 37 3.696 1.018 2.617 - 1TET H13 38 3.915 0.740 2.550 - 1TET H14 39 3.625 0.831 2.547 - 1TET H15 40 3.894 0.738 2.798 - 1TET H16 41 3.758 0.641 2.733 - 1TET H17 42 3.741 0.805 2.795 - 1TET H18 43 3.836 1.234 2.368 - 1TET H19 44 3.792 1.145 2.142 - 2TET C23 45 3.721 0.788 2.374 - 2TET O3 46 3.834 0.783 2.324 - 2TET C24 47 3.605 0.782 2.285 - 2TET C25 48 3.479 0.828 2.328 - 2TET C26 49 3.371 0.825 2.243 - 2TET C27 50 3.378 0.774 2.115 - 2TET C28 51 3.249 0.776 2.034 - 2TET C29 52 3.127 0.718 2.077 - 2TET C30 53 3.018 0.722 1.978 - 2TET C31 54 3.035 0.776 1.854 - 2TET O4 55 2.942 0.781 1.751 - 2TET C32 56 2.810 0.734 1.776 - 2TET C33 57 3.159 0.818 1.819 - 2TET C34 58 3.266 0.822 1.905 - 2TET C35 59 3.103 0.650 2.209 - 2TET C36 60 2.997 0.693 2.291 - 2TET C37 61 2.969 0.630 2.407 - 2TET C38 62 3.050 0.522 2.453 - 2TET C39 63 3.165 0.481 2.382 - 2TET C40 64 3.191 0.550 2.260 - 2TET C41 65 3.248 0.374 2.444 - 2TET N2 66 3.383 0.363 2.385 - 2TET C42 67 3.193 0.235 2.432 - 2TET C43 68 3.499 0.729 2.069 - 2TET C44 69 3.610 0.733 2.155 - 2TET H20 70 3.470 0.869 2.429 - 2TET H21 71 3.282 0.876 2.279 - 2TET H22 72 2.919 0.696 2.013 - 2TET H23 73 2.805 0.625 1.771 - 2TET H24 74 2.746 0.757 1.690 - 2TET H25 75 2.766 0.776 1.866 - 2TET H26 76 3.182 0.863 1.723 - 2TET H27 77 3.360 0.866 1.875 - 2TET H28 78 2.933 0.772 2.252 - 2TET H29 79 2.883 0.663 2.464 - 2TET H30 80 3.036 0.480 2.551 - 2TET H31 81 3.272 0.518 2.196 - 2TET H32 82 3.242 0.398 2.550 - 2TET H33 83 3.406 0.277 2.334 - 2TET H34 84 3.186 0.198 2.330 - 2TET H35 85 3.092 0.228 2.474 - 2TET H36 86 3.250 0.172 2.501 - 2TET H37 87 3.496 0.682 1.971 - 2TET H38 88 3.704 0.692 2.122 - 3TET C45 89 3.486 0.447 2.417 - 3TET O5 90 3.470 0.524 2.514 - 3TET C46 91 3.616 0.422 2.353 - 3TET C47 92 3.737 0.465 2.414 - 3TET C48 93 3.859 0.444 2.349 - 3TET C49 94 3.863 0.369 2.229 - 3TET C50 95 3.999 0.340 2.162 - 3TET C51 96 4.028 0.230 2.074 - 3TET C52 97 4.148 0.230 2.001 - 3TET C53 98 4.240 0.332 2.010 - 3TET O6 99 4.358 0.316 1.943 - 3TET C54 100 4.488 0.301 2.009 - 3TET C55 101 4.216 0.435 2.093 - 3TET C56 102 4.094 0.443 2.164 - 3TET C57 103 3.952 0.104 2.060 - 3TET C58 104 3.907 0.059 1.931 - 3TET C59 105 3.838 -0.059 1.916 - 3TET C60 106 3.805 -0.135 2.030 - 3TET C61 107 3.846 -0.091 2.159 - 3TET C62 108 3.907 0.035 2.171 - 3TET C63 109 3.813 -0.178 2.281 - 3TET N3 110 3.790 -0.092 2.394 - 3TET C64 111 3.920 -0.274 2.318 - 3TET C65 112 3.744 0.332 2.170 - 3TET C66 113 3.623 0.352 2.233 - 3TET H39 114 3.730 0.523 2.506 - 3TET H40 115 3.945 0.486 2.399 - 3TET H41 116 4.163 0.147 1.934 - 3TET H42 117 4.564 0.272 1.936 - 3TET H43 118 4.489 0.218 2.080 - 3TET H44 119 4.514 0.389 2.068 - 3TET H45 120 4.288 0.514 2.113 - 3TET H46 121 4.074 0.534 2.221 - 3TET H47 122 3.932 0.115 1.841 - 3TET H48 123 3.816 -0.099 1.817 - 3TET H49 124 3.751 -0.228 2.022 - 3TET H50 125 3.950 0.077 2.261 - 3TET H51 126 3.719 -0.233 2.267 - 3TET H52 127 3.868 -0.061 2.453 - 3TET H53 128 4.013 -0.220 2.338 - 3TET H54 129 3.932 -0.347 2.238 - 3TET H55 130 3.900 -0.327 2.411 - 3TET H56 131 3.735 0.278 2.077 - 3TET H57 132 3.528 0.310 2.204 - 4TET C67 133 3.674 -0.019 2.414 - 4TET O7 134 3.574 -0.056 2.356 - 4TET C68 135 3.678 0.086 2.515 - 4TET C69 136 3.562 0.116 2.585 - 4TET C70 137 3.561 0.214 2.687 - 4TET C71 138 3.674 0.287 2.718 - 4TET C72 139 3.676 0.388 2.826 - 4TET C73 140 3.783 0.403 2.922 - 4TET C74 141 3.767 0.500 3.021 - 4TET C75 142 3.651 0.583 3.031 - 4TET O8 143 3.652 0.679 3.127 - 4TET C76 144 3.561 0.788 3.129 - 4TET C77 145 3.554 0.572 2.937 - 4TET C78 146 3.566 0.474 2.835 - 4TET C79 147 3.897 0.312 2.934 - 4TET C80 148 4.025 0.356 2.977 - 4TET C81 149 4.125 0.265 3.004 - 4TET C82 150 4.099 0.130 2.998 - 4TET C83 151 3.975 0.081 2.955 - 4TET C84 152 3.875 0.168 2.925 - 4TET C85 153 3.955 -0.074 2.929 - 4TET N4 154 3.942 -0.090 2.790 - 4TET C86 155 3.832 -0.121 2.997 - 4TET C87 156 3.793 0.258 2.644 - 4TET C88 157 3.794 0.154 2.553 - 4TET H58 158 3.470 0.062 2.564 - 4TET H59 159 3.467 0.230 2.740 - 4TET H60 160 3.844 0.517 3.095 - 4TET H61 161 3.556 0.825 3.027 - 4TET H62 162 3.590 0.867 3.198 - 4TET H63 163 3.458 0.758 3.156 - 4TET H64 164 3.461 0.627 2.934 - 4TET H65 165 3.483 0.464 2.765 - 4TET H66 166 4.047 0.460 2.999 - 4TET H67 167 4.225 0.299 3.030 - 4TET H68 168 4.186 0.068 3.013 - 4TET H69 169 3.788 0.123 2.881 - 4TET H70 170 4.046 -0.126 2.959 - 4TET H71 171 3.862 -0.043 2.747 - 4TET H72 172 3.826 -0.228 2.974 - 4TET H73 173 3.740 -0.080 2.955 - 4TET H74 174 3.836 -0.095 3.103 - 4TET H75 175 3.886 0.306 2.674 - 4TET H76 176 3.885 0.131 2.500 - 5CAP C89 177 3.652 0.995 1.820 - 5CAP O9 178 3.676 1.071 1.943 - 5CAP H77 179 3.595 1.054 1.747 - 5CAP H78 180 3.593 0.907 1.844 - 5CAP H79 181 3.751 0.964 1.786 - 6CAP C90 182 4.398 -0.158 2.774 - 6CAP C91 183 4.267 -0.177 2.688 - 6CAP C92 184 4.214 -0.321 2.703 - 6CAP C93 185 4.303 -0.138 2.548 - 6CAP O10 186 4.172 -0.078 2.737 - 6CAP C94 187 4.047 -0.086 2.701 - 6CAP O11 188 4.005 -0.082 2.587 - 6CAP H80 189 4.379 -0.210 2.868 - 6CAP H81 190 4.418 -0.052 2.794 - 6CAP H82 191 4.482 -0.207 2.723 - 6CAP H83 192 4.146 -0.344 2.622 - 6CAP H84 193 4.158 -0.334 2.798 - 6CAP H85 194 4.300 -0.389 2.705 - 6CAP H86 195 4.381 -0.207 2.513 - 6CAP H87 196 4.218 -0.143 2.480 - 6CAP H88 197 4.342 -0.036 2.539 - 4.32936 4.32936 4.32936 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158000.0 - 197 - 1TET C1 1 3.411 1.134 2.181 - 1TET O1 2 3.473 1.124 2.074 - 1TET C2 3 3.491 1.157 2.305 - 1TET C3 4 3.429 1.170 2.429 - 1TET C4 5 3.504 1.199 2.547 - 1TET C5 6 3.640 1.223 2.540 - 1TET C6 7 3.711 1.269 2.666 - 1TET C7 8 3.849 1.236 2.686 - 1TET C8 9 3.916 1.289 2.795 - 1TET C9 10 3.855 1.377 2.883 - 1TET O2 11 3.916 1.430 2.996 - 1TET C10 12 4.056 1.409 3.008 - 1TET C11 13 3.723 1.411 2.862 - 1TET C12 14 3.656 1.366 2.752 - 1TET C13 15 3.917 1.125 2.612 - 1TET C14 16 4.044 1.152 2.556 - 1TET C15 17 4.111 1.055 2.482 - 1TET C16 18 4.054 0.922 2.484 - 1TET C17 19 3.930 0.892 2.548 - 1TET C18 20 3.860 0.998 2.609 - 1TET C19 21 3.867 0.751 2.531 - 1TET N1 22 3.746 0.753 2.444 - 1TET C20 23 3.825 0.704 2.663 - 1TET C21 24 3.705 1.217 2.414 - 1TET C22 25 3.630 1.193 2.299 - 1TET H1 26 3.324 1.145 2.444 - 1TET H2 27 3.454 1.215 2.641 - 1TET H3 28 4.019 1.258 2.806 - 1TET H4 29 4.099 1.480 3.078 - 1TET H5 30 4.097 1.427 2.908 - 1TET H6 31 4.080 1.306 3.036 - 1TET H7 32 3.673 1.480 2.928 - 1TET H8 33 3.553 1.400 2.742 - 1TET H9 34 4.081 1.254 2.561 - 1TET H10 35 4.202 1.081 2.431 - 1TET H11 36 4.101 0.838 2.435 - 1TET H12 37 3.760 0.988 2.650 - 1TET H13 38 3.941 0.681 2.493 - 1TET H14 39 3.657 0.752 2.495 - 1TET H15 40 3.914 0.674 2.720 - 1TET H16 41 3.754 0.622 2.649 - 1TET H17 42 3.776 0.784 2.719 - 1TET H18 43 3.811 1.234 2.400 - 1TET H19 44 3.681 1.195 2.204 - 2TET C23 45 3.736 0.760 2.311 - 2TET O3 46 3.840 0.762 2.247 - 2TET C24 47 3.603 0.750 2.245 - 2TET C25 48 3.595 0.690 2.115 - 2TET C26 49 3.478 0.687 2.045 - 2TET C27 50 3.357 0.725 2.100 - 2TET C28 51 3.229 0.717 2.015 - 2TET C29 52 3.104 0.677 2.068 - 2TET C30 53 2.991 0.681 1.989 - 2TET C31 54 3.002 0.714 1.852 - 2TET O4 55 2.892 0.690 1.777 - 2TET C32 56 2.886 0.702 1.633 - 2TET C33 57 3.120 0.762 1.807 - 2TET C34 58 3.234 0.763 1.881 - 2TET C35 59 3.083 0.640 2.210 - 2TET C36 60 2.979 0.701 2.281 - 2TET C37 61 2.961 0.677 2.417 - 2TET C38 62 3.041 0.580 2.476 - 2TET C39 63 3.151 0.512 2.406 - 2TET C40 64 3.164 0.538 2.272 - 2TET C41 65 3.229 0.406 2.472 - 2TET N2 66 3.352 0.378 2.400 - 2TET C42 67 3.153 0.272 2.466 - 2TET C43 68 3.358 0.779 2.233 - 2TET C44 69 3.478 0.799 2.298 - 2TET H20 70 3.684 0.644 2.073 - 2TET H21 71 3.476 0.647 1.945 - 2TET H22 72 2.894 0.644 2.021 - 2TET H23 73 2.976 0.656 1.590 - 2TET H24 74 2.890 0.804 1.594 - 2TET H25 75 2.795 0.655 1.594 - 2TET H26 76 3.137 0.810 1.711 - 2TET H27 77 3.324 0.814 1.849 - 2TET H28 78 2.918 0.770 2.223 - 2TET H29 79 2.881 0.735 2.459 - 2TET H30 80 3.015 0.548 2.576 - 2TET H31 81 3.232 0.496 2.199 - 2TET H32 82 3.245 0.427 2.578 - 2TET H33 83 3.344 0.321 2.317 - 2TET H34 84 3.048 0.299 2.486 - 2TET H35 85 3.190 0.196 2.535 - 2TET H36 86 3.160 0.225 2.368 - 2TET H37 87 3.262 0.813 2.270 - 2TET H38 88 3.478 0.856 2.390 - 3TET C45 89 3.476 0.436 2.420 - 3TET O5 90 3.492 0.525 2.509 - 3TET C46 91 3.585 0.407 2.328 - 3TET C47 92 3.721 0.426 2.360 - 3TET C48 93 3.826 0.399 2.274 - 3TET C49 94 3.795 0.339 2.148 - 3TET C50 95 3.903 0.326 2.051 - 3TET C51 96 3.945 0.209 1.993 - 3TET C52 97 4.055 0.203 1.904 - 3TET C53 98 4.115 0.323 1.871 - 3TET O6 99 4.223 0.307 1.781 - 3TET C54 100 4.278 0.427 1.720 - 3TET C55 101 4.074 0.441 1.927 - 3TET C56 102 3.969 0.447 2.018 - 3TET C57 103 3.888 0.079 2.022 - 3TET C58 104 3.824 0.006 1.914 - 3TET C59 105 3.764 -0.117 1.943 - 3TET C60 106 3.764 -0.170 2.076 - 3TET C61 107 3.827 -0.096 2.180 - 3TET C62 108 3.890 0.024 2.150 - 3TET C63 109 3.819 -0.162 2.312 - 3TET N3 110 3.806 -0.063 2.417 - 3TET C64 111 3.949 -0.243 2.344 - 3TET C65 112 3.663 0.303 2.118 - 3TET C66 113 3.558 0.351 2.207 - 3TET H39 114 3.746 0.483 2.448 - 3TET H40 115 3.928 0.426 2.300 - 3TET H41 116 4.096 0.110 1.866 - 3TET H42 117 4.338 0.408 1.630 - 3TET H43 118 4.334 0.481 1.797 - 3TET H44 119 4.196 0.489 1.684 - 3TET H45 120 4.127 0.535 1.910 - 3TET H46 121 3.937 0.542 2.062 - 3TET H47 122 3.825 0.055 1.817 - 3TET H48 123 3.718 -0.170 1.860 - 3TET H49 124 3.713 -0.264 2.090 - 3TET H50 125 3.938 0.076 2.233 - 3TET H51 126 3.732 -0.228 2.310 - 3TET H52 127 3.886 -0.055 2.480 - 3TET H53 128 3.941 -0.279 2.447 - 3TET H54 129 4.040 -0.182 2.333 - 3TET H55 130 3.964 -0.325 2.274 - 3TET H56 131 3.642 0.254 2.024 - 3TET H57 132 3.453 0.338 2.181 - 4TET C67 133 3.683 -0.010 2.455 - 4TET O7 134 3.582 -0.066 2.417 - 4TET C68 135 3.680 0.089 2.563 - 4TET C69 136 3.571 0.106 2.646 - 4TET C70 137 3.568 0.217 2.730 - 4TET C71 138 3.674 0.307 2.745 - 4TET C72 139 3.659 0.407 2.858 - 4TET C73 140 3.761 0.447 2.949 - 4TET C74 141 3.738 0.551 3.045 - 4TET C75 142 3.617 0.620 3.040 - 4TET O8 143 3.581 0.722 3.125 - 4TET C76 144 3.667 0.772 3.233 - 4TET C77 145 3.519 0.581 2.952 - 4TET C78 146 3.541 0.486 2.859 - 4TET C79 147 3.898 0.383 2.957 - 4TET C80 148 4.009 0.457 2.974 - 4TET C81 149 4.142 0.402 2.984 - 4TET C82 150 4.150 0.258 2.984 - 4TET C83 151 4.035 0.179 2.968 - 4TET C84 152 3.907 0.242 2.961 - 4TET C85 153 4.051 0.030 2.964 - 4TET N4 154 3.994 -0.014 2.836 - 4TET C86 155 3.978 -0.032 3.081 - 4TET C87 156 3.787 0.284 2.673 - 4TET C88 157 3.788 0.178 2.579 - 4TET H58 158 3.483 0.044 2.643 - 4TET H59 159 3.482 0.225 2.796 - 4TET H60 160 3.811 0.577 3.121 - 4TET H61 161 3.686 0.685 3.297 - 4TET H62 162 3.619 0.853 3.288 - 4TET H63 163 3.762 0.813 3.196 - 4TET H64 164 3.426 0.637 2.949 - 4TET H65 165 3.467 0.469 2.782 - 4TET H66 166 4.004 0.566 2.971 - 4TET H67 167 4.231 0.463 2.993 - 4TET H68 168 4.249 0.215 2.990 - 4TET H69 169 3.815 0.184 2.956 - 4TET H70 170 4.157 0.004 2.967 - 4TET H71 171 3.911 0.036 2.804 - 4TET H72 172 3.870 -0.025 3.071 - 4TET H73 173 4.008 0.016 3.175 - 4TET H74 174 4.006 -0.137 3.090 - 4TET H75 175 3.875 0.347 2.684 - 4TET H76 176 3.877 0.173 2.517 - 5CAP C89 177 3.214 1.068 2.072 - 5CAP O9 178 3.279 1.125 2.191 - 5CAP H77 179 3.115 1.025 2.093 - 5CAP H78 180 3.280 0.993 2.026 - 5CAP H79 181 3.202 1.145 1.996 - 6CAP C90 182 4.244 -0.305 2.613 - 6CAP C91 183 4.280 -0.172 2.674 - 6CAP C92 184 4.308 -0.069 2.561 - 6CAP C93 185 4.418 -0.186 2.755 - 6CAP O10 186 4.186 -0.129 2.772 - 6CAP C94 187 4.061 -0.079 2.742 - 6CAP O11 188 4.006 -0.084 2.632 - 6CAP H80 189 4.162 -0.305 2.541 - 6CAP H81 190 4.217 -0.366 2.699 - 6CAP H82 191 4.333 -0.347 2.566 - 6CAP H83 192 4.405 -0.082 2.511 - 6CAP H84 193 4.308 0.029 2.609 - 6CAP H85 194 4.226 -0.076 2.488 - 6CAP H86 195 4.400 -0.241 2.847 - 6CAP H87 196 4.494 -0.235 2.693 - 6CAP H88 197 4.452 -0.085 2.779 - 4.32170 4.32170 4.32170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158600.0 - 197 - 1TET C1 1 3.323 1.179 2.436 - 1TET O1 2 3.316 1.175 2.313 - 1TET C2 3 3.459 1.194 2.506 - 1TET C3 4 3.467 1.184 2.645 - 1TET C4 5 3.592 1.193 2.713 - 1TET C5 6 3.707 1.224 2.643 - 1TET C6 7 3.835 1.245 2.720 - 1TET C7 8 3.954 1.186 2.680 - 1TET C8 9 4.064 1.208 2.763 - 1TET C9 10 4.064 1.293 2.877 - 1TET O2 11 4.184 1.309 2.944 - 1TET C10 12 4.204 1.424 3.028 - 1TET C11 13 3.941 1.337 2.918 - 1TET C12 14 3.827 1.317 2.841 - 1TET C13 15 3.971 1.096 2.563 - 1TET C14 16 4.062 1.132 2.462 - 1TET C15 17 4.081 1.047 2.354 - 1TET C16 18 4.005 0.931 2.349 - 1TET C17 19 3.916 0.892 2.449 - 1TET C18 20 3.899 0.978 2.556 - 1TET C19 21 3.851 0.761 2.443 - 1TET N1 22 3.726 0.766 2.368 - 1TET C20 23 3.819 0.697 2.576 - 1TET C21 24 3.694 1.221 2.501 - 1TET C22 25 3.577 1.215 2.432 - 1TET H1 26 3.379 1.154 2.702 - 1TET H2 27 3.601 1.180 2.820 - 1TET H3 28 4.158 1.161 2.737 - 1TET H4 29 4.167 1.410 3.131 - 1TET H5 30 4.161 1.515 2.985 - 1TET H6 31 4.312 1.440 3.037 - 1TET H7 32 3.936 1.397 3.009 - 1TET H8 33 3.734 1.364 2.868 - 1TET H9 34 4.105 1.231 2.471 - 1TET H10 35 4.150 1.065 2.272 - 1TET H11 36 4.019 0.861 2.265 - 1TET H12 37 3.829 0.962 2.638 - 1TET H13 38 3.921 0.694 2.391 - 1TET H14 39 3.645 0.772 2.431 - 1TET H15 40 3.728 0.736 2.623 - 1TET H16 41 3.899 0.712 2.648 - 1TET H17 42 3.820 0.588 2.560 - 1TET H18 43 3.781 1.213 2.436 - 1TET H19 44 3.567 1.209 2.325 - 2TET C23 45 3.706 0.745 2.235 - 2TET O3 46 3.804 0.711 2.169 - 2TET C24 47 3.564 0.731 2.192 - 2TET C25 48 3.546 0.646 2.080 - 2TET C26 49 3.412 0.635 2.028 - 2TET C27 50 3.302 0.698 2.085 - 2TET C28 51 3.170 0.700 2.014 - 2TET C29 52 3.056 0.653 2.078 - 2TET C30 53 2.934 0.665 2.016 - 2TET C31 54 2.923 0.728 1.893 - 2TET O4 55 2.807 0.754 1.827 - 2TET C32 56 2.682 0.740 1.903 - 2TET C33 57 3.044 0.772 1.834 - 2TET C34 58 3.170 0.761 1.892 - 2TET C35 59 3.052 0.600 2.216 - 2TET C36 60 2.958 0.652 2.308 - 2TET C37 61 2.955 0.611 2.438 - 2TET C38 62 3.047 0.518 2.485 - 2TET C39 63 3.146 0.466 2.396 - 2TET C40 64 3.141 0.507 2.266 - 2TET C41 65 3.253 0.364 2.447 - 2TET N2 66 3.354 0.333 2.352 - 2TET C42 67 3.180 0.232 2.494 - 2TET C43 68 3.325 0.771 2.201 - 2TET C44 69 3.457 0.792 2.254 - 2TET H20 70 3.633 0.601 2.033 - 2TET H21 71 3.396 0.582 1.935 - 2TET H22 72 2.842 0.629 2.062 - 2TET H23 73 2.608 0.779 1.831 - 2TET H24 74 2.681 0.800 1.994 - 2TET H25 75 2.654 0.635 1.921 - 2TET H26 76 3.057 0.816 1.735 - 2TET H27 77 3.255 0.807 1.846 - 2TET H28 78 2.888 0.726 2.270 - 2TET H29 79 2.873 0.643 2.500 - 2TET H30 80 3.040 0.477 2.586 - 2TET H31 81 3.206 0.452 2.198 - 2TET H32 82 3.296 0.412 2.535 - 2TET H33 83 3.333 0.284 2.264 - 2TET H34 84 3.111 0.253 2.575 - 2TET H35 85 3.260 0.172 2.537 - 2TET H36 86 3.132 0.183 2.409 - 2TET H37 87 3.240 0.829 2.236 - 2TET H38 88 3.475 0.860 2.336 - 3TET C45 89 3.483 0.378 2.367 - 3TET O5 90 3.513 0.453 2.462 - 3TET C46 91 3.591 0.355 2.266 - 3TET C47 92 3.716 0.420 2.286 - 3TET C48 93 3.826 0.396 2.205 - 3TET C49 94 3.808 0.316 2.091 - 3TET C50 95 3.926 0.295 2.005 - 3TET C51 96 3.961 0.164 1.952 - 3TET C52 97 4.065 0.158 1.856 - 3TET C53 98 4.144 0.269 1.829 - 3TET O6 99 4.262 0.260 1.758 - 3TET C54 100 4.296 0.140 1.692 - 3TET C55 101 4.108 0.390 1.879 - 3TET C56 102 3.997 0.407 1.964 - 3TET C57 103 3.892 0.043 1.998 - 3TET C58 104 3.823 -0.037 1.906 - 3TET C59 105 3.766 -0.157 1.948 - 3TET C60 106 3.771 -0.195 2.079 - 3TET C61 107 3.825 -0.114 2.178 - 3TET C62 108 3.889 0.005 2.135 - 3TET C63 109 3.828 -0.162 2.320 - 3TET N3 110 3.801 -0.051 2.404 - 3TET C64 111 3.960 -0.223 2.350 - 3TET C65 112 3.684 0.262 2.062 - 3TET C66 113 3.578 0.286 2.152 - 3TET H39 114 3.734 0.486 2.370 - 3TET H40 115 3.917 0.448 2.235 - 3TET H41 116 4.087 0.057 1.821 - 3TET H42 117 4.402 0.135 1.664 - 3TET H43 118 4.234 0.131 1.602 - 3TET H44 119 4.281 0.051 1.755 - 3TET H45 120 4.179 0.467 1.847 - 3TET H46 121 3.969 0.506 1.998 - 3TET H47 122 3.820 -0.012 1.801 - 3TET H48 123 3.728 -0.221 1.869 - 3TET H49 124 3.729 -0.292 2.104 - 3TET H50 125 3.943 0.071 2.201 - 3TET H51 126 3.753 -0.240 2.336 - 3TET H52 127 3.879 -0.019 2.461 - 3TET H53 128 3.985 -0.305 2.283 - 3TET H54 129 3.967 -0.253 2.455 - 3TET H55 130 4.045 -0.153 2.339 - 3TET H56 131 3.661 0.205 1.973 - 3TET H57 132 3.479 0.246 2.131 - 4TET C67 133 3.684 0.009 2.440 - 4TET O7 134 3.584 -0.038 2.386 - 4TET C68 135 3.686 0.116 2.539 - 4TET C69 136 3.577 0.145 2.618 - 4TET C70 137 3.575 0.244 2.719 - 4TET C71 138 3.687 0.326 2.733 - 4TET C72 139 3.687 0.437 2.829 - 4TET C73 140 3.794 0.468 2.916 - 4TET C74 141 3.784 0.583 2.991 - 4TET C75 142 3.680 0.677 2.980 - 4TET O8 143 3.677 0.784 3.065 - 4TET C76 144 3.592 0.889 3.031 - 4TET C77 145 3.576 0.645 2.894 - 4TET C78 146 3.575 0.526 2.821 - 4TET C79 147 3.912 0.385 2.936 - 4TET C80 148 4.044 0.428 2.955 - 4TET C81 149 4.149 0.337 2.958 - 4TET C82 150 4.125 0.202 2.955 - 4TET C83 151 3.991 0.155 2.941 - 4TET C84 152 3.888 0.244 2.944 - 4TET C85 153 3.971 0.005 2.929 - 4TET N4 154 3.962 -0.020 2.781 - 4TET C86 155 3.846 -0.055 2.987 - 4TET C87 156 3.793 0.310 2.640 - 4TET C88 157 3.798 0.207 2.549 - 4TET H58 158 3.484 0.088 2.615 - 4TET H59 159 3.496 0.243 2.792 - 4TET H60 160 3.857 0.599 3.069 - 4TET H61 161 3.608 0.919 2.928 - 4TET H62 162 3.605 0.980 3.091 - 4TET H63 163 3.487 0.857 3.041 - 4TET H64 164 3.482 0.699 2.880 - 4TET H65 165 3.501 0.498 2.747 - 4TET H66 166 4.074 0.532 2.959 - 4TET H67 167 4.251 0.370 2.971 - 4TET H68 168 4.207 0.134 2.970 - 4TET H69 169 3.786 0.209 2.937 - 4TET H70 170 4.048 -0.050 2.982 - 4TET H71 171 3.879 0.022 2.738 - 4TET H72 172 3.857 -0.163 3.004 - 4TET H73 173 3.762 -0.035 2.920 - 4TET H74 174 3.829 -0.012 3.087 - 4TET H75 175 3.883 0.369 2.649 - 4TET H76 176 3.887 0.203 2.486 - 5CAP C89 177 3.084 1.174 2.438 - 5CAP O9 178 3.210 1.183 2.512 - 5CAP H77 179 3.001 1.162 2.507 - 5CAP H78 180 3.085 1.081 2.381 - 5CAP H79 181 3.071 1.254 2.365 - 6CAP C90 182 4.338 -0.086 2.553 - 6CAP C91 183 4.317 -0.008 2.689 - 6CAP C92 184 4.319 0.139 2.660 - 6CAP C93 185 4.438 -0.045 2.776 - 6CAP O10 186 4.195 -0.043 2.761 - 6CAP C94 187 4.073 -0.022 2.699 - 6CAP O11 188 4.046 -0.020 2.581 - 6CAP H80 189 4.442 -0.090 2.522 - 6CAP H81 190 4.286 -0.033 2.472 - 6CAP H82 191 4.302 -0.189 2.558 - 6CAP H83 192 4.310 0.201 2.749 - 6CAP H84 193 4.243 0.174 2.588 - 6CAP H85 194 4.417 0.170 2.625 - 6CAP H86 195 4.529 0.001 2.735 - 6CAP H87 196 4.421 -0.004 2.876 - 6CAP H88 197 4.459 -0.151 2.794 - 4.31545 4.31545 4.31545 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158800.0 - 197 - 1TET C1 1 3.352 1.113 2.202 - 1TET O1 2 3.388 1.139 2.084 - 1TET C2 3 3.446 1.146 2.310 - 1TET C3 4 3.405 1.135 2.448 - 1TET C4 5 3.486 1.174 2.553 - 1TET C5 6 3.616 1.222 2.527 - 1TET C6 7 3.698 1.281 2.640 - 1TET C7 8 3.824 1.232 2.678 - 1TET C8 9 3.895 1.306 2.774 - 1TET C9 10 3.846 1.415 2.843 - 1TET O2 11 3.922 1.480 2.933 - 1TET C10 12 3.903 1.623 2.945 - 1TET C11 13 3.714 1.450 2.817 - 1TET C12 14 3.641 1.383 2.720 - 1TET C13 15 3.904 1.130 2.606 - 1TET C14 16 4.030 1.168 2.551 - 1TET C15 17 4.102 1.078 2.471 - 1TET C16 18 4.054 0.945 2.454 - 1TET C17 19 3.933 0.899 2.519 - 1TET C18 20 3.861 0.996 2.593 - 1TET C19 21 3.885 0.757 2.506 - 1TET N1 22 3.767 0.772 2.417 - 1TET C20 23 3.850 0.689 2.637 - 1TET C21 24 3.654 1.243 2.394 - 1TET C22 25 3.567 1.205 2.287 - 1TET H1 26 3.308 1.091 2.471 - 1TET H2 27 3.456 1.167 2.657 - 1TET H3 28 3.996 1.281 2.805 - 1TET H4 29 3.904 1.672 2.847 - 1TET H5 30 3.979 1.661 3.014 - 1TET H6 31 3.804 1.645 2.989 - 1TET H7 32 3.662 1.534 2.863 - 1TET H8 33 3.541 1.418 2.695 - 1TET H9 34 4.074 1.266 2.570 - 1TET H10 35 4.192 1.102 2.415 - 1TET H11 36 4.105 0.875 2.388 - 1TET H12 37 3.764 0.971 2.635 - 1TET H13 38 3.960 0.699 2.452 - 1TET H14 39 3.676 0.758 2.461 - 1TET H15 40 3.791 0.603 2.605 - 1TET H16 41 3.781 0.752 2.695 - 1TET H17 42 3.935 0.656 2.696 - 1TET H18 43 3.752 1.284 2.370 - 1TET H19 44 3.600 1.215 2.185 - 2TET C23 45 3.759 0.747 2.280 - 2TET O3 46 3.866 0.739 2.217 - 2TET C24 47 3.629 0.752 2.216 - 2TET C25 48 3.615 0.699 2.086 - 2TET C26 49 3.486 0.691 2.021 - 2TET C27 50 3.373 0.730 2.081 - 2TET C28 51 3.237 0.719 2.018 - 2TET C29 52 3.114 0.706 2.094 - 2TET C30 53 2.986 0.723 2.031 - 2TET C31 54 2.980 0.746 1.892 - 2TET O4 55 2.855 0.763 1.835 - 2TET C32 56 2.856 0.774 1.694 - 2TET C33 57 3.094 0.744 1.815 - 2TET C34 58 3.219 0.733 1.877 - 2TET C35 59 3.109 0.671 2.237 - 2TET C36 60 3.026 0.737 2.329 - 2TET C37 61 3.004 0.686 2.458 - 2TET C38 62 3.074 0.571 2.503 - 2TET C39 63 3.161 0.506 2.418 - 2TET C40 64 3.177 0.556 2.291 - 2TET C41 65 3.241 0.388 2.469 - 2TET N2 66 3.363 0.373 2.390 - 2TET C42 67 3.157 0.260 2.471 - 2TET C43 68 3.383 0.782 2.208 - 2TET C44 69 3.509 0.798 2.276 - 2TET H20 70 3.707 0.660 2.043 - 2TET H21 71 3.485 0.641 1.924 - 2TET H22 72 2.890 0.712 2.080 - 2TET H23 73 2.915 0.853 1.649 - 2TET H24 74 2.755 0.800 1.660 - 2TET H25 75 2.879 0.680 1.642 - 2TET H26 76 3.104 0.753 1.708 - 2TET H27 77 3.305 0.758 1.815 - 2TET H28 78 2.973 0.827 2.297 - 2TET H29 79 2.937 0.728 2.533 - 2TET H30 80 3.054 0.529 2.601 - 2TET H31 81 3.247 0.501 2.230 - 2TET H32 82 3.263 0.419 2.571 - 2TET H33 83 3.359 0.295 2.324 - 2TET H34 84 3.087 0.264 2.555 - 2TET H35 85 3.223 0.174 2.492 - 2TET H36 86 3.102 0.244 2.378 - 2TET H37 87 3.306 0.820 2.273 - 2TET H38 88 3.529 0.845 2.372 - 3TET C45 89 3.485 0.428 2.402 - 3TET O5 90 3.499 0.517 2.486 - 3TET C46 91 3.600 0.380 2.323 - 3TET C47 92 3.732 0.415 2.359 - 3TET C48 93 3.833 0.392 2.258 - 3TET C49 94 3.808 0.332 2.135 - 3TET C50 95 3.917 0.315 2.040 - 3TET C51 96 3.948 0.189 1.975 - 3TET C52 97 4.049 0.186 1.882 - 3TET C53 98 4.110 0.305 1.833 - 3TET O6 99 4.212 0.281 1.738 - 3TET C54 100 4.278 0.399 1.682 - 3TET C55 101 4.080 0.431 1.886 - 3TET C56 102 3.987 0.430 1.991 - 3TET C57 103 3.888 0.058 2.005 - 3TET C58 104 3.827 -0.023 1.909 - 3TET C59 105 3.781 -0.153 1.941 - 3TET C60 106 3.785 -0.197 2.070 - 3TET C61 107 3.837 -0.116 2.171 - 3TET C62 108 3.888 0.012 2.138 - 3TET C63 109 3.831 -0.167 2.308 - 3TET N3 110 3.819 -0.058 2.412 - 3TET C64 111 3.958 -0.245 2.340 - 3TET C65 112 3.682 0.283 2.112 - 3TET C66 113 3.581 0.312 2.198 - 3TET H39 114 3.764 0.471 2.446 - 3TET H40 115 3.932 0.424 2.288 - 3TET H41 116 4.079 0.089 1.844 - 3TET H42 117 4.198 0.463 1.642 - 3TET H43 118 4.351 0.378 1.604 - 3TET H44 119 4.324 0.450 1.767 - 3TET H45 120 4.130 0.524 1.857 - 3TET H46 121 3.974 0.528 2.038 - 3TET H47 122 3.819 0.009 1.805 - 3TET H48 123 3.739 -0.203 1.854 - 3TET H49 124 3.754 -0.298 2.093 - 3TET H50 125 3.937 0.073 2.213 - 3TET H51 126 3.748 -0.238 2.315 - 3TET H52 127 3.894 -0.047 2.480 - 3TET H53 128 3.965 -0.327 2.268 - 3TET H54 129 3.942 -0.285 2.441 - 3TET H55 130 4.052 -0.188 2.339 - 3TET H56 131 3.664 0.232 2.017 - 3TET H57 132 3.479 0.288 2.174 - 4TET C67 133 3.704 0.008 2.455 - 4TET O7 134 3.603 -0.022 2.395 - 4TET C68 135 3.708 0.120 2.552 - 4TET C69 136 3.589 0.165 2.609 - 4TET C70 137 3.587 0.263 2.702 - 4TET C71 138 3.703 0.331 2.742 - 4TET C72 139 3.701 0.431 2.850 - 4TET C73 140 3.796 0.438 2.955 - 4TET C74 141 3.779 0.542 3.053 - 4TET C75 142 3.676 0.634 3.043 - 4TET O8 143 3.636 0.730 3.132 - 4TET C76 144 3.729 0.779 3.232 - 4TET C77 145 3.589 0.634 2.932 - 4TET C78 146 3.597 0.525 2.841 - 4TET C79 147 3.914 0.348 2.977 - 4TET C80 148 4.037 0.407 2.996 - 4TET C81 149 4.152 0.329 3.018 - 4TET C82 150 4.139 0.191 3.017 - 4TET C83 151 4.014 0.128 2.996 - 4TET C84 152 3.902 0.212 2.975 - 4TET C85 153 4.007 -0.026 2.989 - 4TET N4 154 3.974 -0.065 2.852 - 4TET C86 155 3.904 -0.087 3.084 - 4TET C87 156 3.823 0.278 2.689 - 4TET C88 157 3.826 0.179 2.592 - 4TET H58 158 3.495 0.117 2.587 - 4TET H59 159 3.492 0.293 2.744 - 4TET H60 160 3.841 0.547 3.142 - 4TET H61 161 3.826 0.787 3.184 - 4TET H62 162 3.732 0.703 3.312 - 4TET H63 163 3.696 0.871 3.279 - 4TET H64 164 3.520 0.716 2.914 - 4TET H65 165 3.537 0.522 2.750 - 4TET H66 166 4.034 0.515 3.003 - 4TET H67 167 4.250 0.367 3.045 - 4TET H68 168 4.225 0.126 3.033 - 4TET H69 169 3.808 0.170 2.940 - 4TET H70 170 4.106 -0.065 3.018 - 4TET H71 171 3.892 -0.022 2.812 - 4TET H72 172 3.915 -0.195 3.088 - 4TET H73 173 3.804 -0.063 3.047 - 4TET H74 174 3.919 -0.045 3.185 - 4TET H75 175 3.921 0.319 2.715 - 4TET H76 176 3.916 0.142 2.544 - 5CAP C89 177 3.137 1.059 2.123 - 5CAP O9 178 3.227 1.064 2.231 - 5CAP H77 179 3.181 0.999 2.042 - 5CAP H78 180 3.123 1.163 2.089 - 5CAP H79 181 3.039 1.018 2.149 - 6CAP C90 182 4.240 -0.311 2.639 - 6CAP C91 183 4.290 -0.190 2.720 - 6CAP C92 184 4.352 -0.085 2.621 - 6CAP C93 185 4.404 -0.237 2.816 - 6CAP O10 186 4.189 -0.127 2.806 - 6CAP C94 187 4.068 -0.094 2.760 - 6CAP O11 188 4.029 -0.099 2.643 - 6CAP H80 189 4.177 -0.282 2.555 - 6CAP H81 190 4.183 -0.375 2.706 - 6CAP H82 191 4.326 -0.366 2.601 - 6CAP H83 192 4.402 -0.003 2.675 - 6CAP H84 193 4.267 -0.043 2.564 - 6CAP H85 194 4.412 -0.137 2.546 - 6CAP H86 195 4.450 -0.147 2.861 - 6CAP H87 196 4.370 -0.303 2.896 - 6CAP H88 197 4.475 -0.287 2.751 - 4.33315 4.33315 4.33315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 159200.0 - 197 - 1TET C1 1 3.441 1.151 2.142 - 1TET O1 2 3.501 1.149 2.040 - 1TET C2 3 3.509 1.176 2.272 - 1TET C3 4 3.438 1.183 2.397 - 1TET C4 5 3.507 1.228 2.514 - 1TET C5 6 3.641 1.265 2.512 - 1TET C6 7 3.714 1.310 2.632 - 1TET C7 8 3.841 1.266 2.664 - 1TET C8 9 3.903 1.323 2.774 - 1TET C9 10 3.846 1.409 2.858 - 1TET O2 11 3.935 1.448 2.956 - 1TET C10 12 3.872 1.488 3.081 - 1TET C11 13 3.713 1.441 2.840 - 1TET C12 14 3.650 1.388 2.725 - 1TET C13 15 3.916 1.163 2.585 - 1TET C14 16 4.033 1.198 2.520 - 1TET C15 17 4.107 1.099 2.452 - 1TET C16 18 4.060 0.970 2.449 - 1TET C17 19 3.941 0.937 2.510 - 1TET C18 20 3.866 1.033 2.582 - 1TET C19 21 3.893 0.795 2.490 - 1TET N1 22 3.773 0.813 2.409 - 1TET C20 23 3.869 0.719 2.621 - 1TET C21 24 3.708 1.267 2.387 - 1TET C22 25 3.643 1.221 2.273 - 1TET H1 26 3.333 1.159 2.402 - 1TET H2 27 3.444 1.231 2.603 - 1TET H3 28 4.008 1.295 2.790 - 1TET H4 29 3.950 1.498 3.157 - 1TET H5 30 3.793 1.420 3.113 - 1TET H6 31 3.835 1.589 3.064 - 1TET H7 32 3.659 1.513 2.903 - 1TET H8 33 3.550 1.416 2.695 - 1TET H9 34 4.066 1.300 2.532 - 1TET H10 35 4.196 1.132 2.396 - 1TET H11 36 4.110 0.888 2.398 - 1TET H12 37 3.774 1.009 2.633 - 1TET H13 38 3.974 0.738 2.444 - 1TET H14 39 3.691 0.807 2.470 - 1TET H15 40 3.851 0.612 2.607 - 1TET H16 41 3.780 0.760 2.672 - 1TET H17 42 3.959 0.723 2.683 - 1TET H18 43 3.805 1.312 2.371 - 1TET H19 44 3.707 1.226 2.186 - 2TET C23 45 3.762 0.776 2.278 - 2TET O3 46 3.865 0.747 2.223 - 2TET C24 47 3.631 0.768 2.210 - 2TET C25 48 3.620 0.689 2.094 - 2TET C26 49 3.499 0.661 2.034 - 2TET C27 50 3.377 0.709 2.088 - 2TET C28 51 3.252 0.679 2.020 - 2TET C29 52 3.134 0.654 2.092 - 2TET C30 53 3.017 0.644 2.021 - 2TET C31 54 3.012 0.674 1.883 - 2TET O4 55 2.895 0.670 1.810 - 2TET C32 56 2.770 0.616 1.862 - 2TET C33 57 3.129 0.705 1.810 - 2TET C34 58 3.249 0.704 1.880 - 2TET C35 59 3.125 0.618 2.236 - 2TET C36 60 3.031 0.676 2.326 - 2TET C37 61 3.021 0.644 2.464 - 2TET C38 62 3.116 0.553 2.513 - 2TET C39 63 3.208 0.491 2.429 - 2TET C40 64 3.213 0.522 2.294 - 2TET C41 65 3.301 0.390 2.492 - 2TET N2 66 3.420 0.377 2.411 - 2TET C42 67 3.236 0.255 2.491 - 2TET C43 68 3.386 0.796 2.197 - 2TET C44 69 3.513 0.819 2.262 - 2TET H20 70 3.706 0.633 2.058 - 2TET H21 71 3.493 0.590 1.952 - 2TET H22 72 2.926 0.626 2.078 - 2TET H23 73 2.787 0.519 1.911 - 2TET H24 74 2.696 0.602 1.784 - 2TET H25 75 2.722 0.685 1.932 - 2TET H26 76 3.124 0.720 1.703 - 2TET H27 77 3.336 0.739 1.825 - 2TET H28 78 2.965 0.751 2.282 - 2TET H29 79 2.953 0.693 2.533 - 2TET H30 80 3.131 0.529 2.617 - 2TET H31 81 3.276 0.468 2.223 - 2TET H32 82 3.335 0.421 2.591 - 2TET H33 83 3.417 0.311 2.334 - 2TET H34 84 3.314 0.185 2.519 - 2TET H35 85 3.192 0.242 2.391 - 2TET H36 86 3.152 0.247 2.560 - 2TET H37 87 3.295 0.845 2.231 - 2TET H38 88 3.515 0.888 2.346 - 3TET C45 89 3.535 0.452 2.418 - 3TET O5 90 3.553 0.541 2.498 - 3TET C46 91 3.636 0.420 2.315 - 3TET C47 92 3.770 0.440 2.345 - 3TET C48 93 3.863 0.417 2.244 - 3TET C49 94 3.828 0.385 2.117 - 3TET C50 95 3.917 0.383 2.008 - 3TET C51 96 3.952 0.265 1.934 - 3TET C52 97 4.041 0.276 1.830 - 3TET C53 98 4.102 0.399 1.800 - 3TET O6 99 4.188 0.421 1.690 - 3TET C54 100 4.239 0.304 1.624 - 3TET C55 101 4.075 0.509 1.878 - 3TET C56 102 3.981 0.504 1.982 - 3TET C57 103 3.904 0.132 1.967 - 3TET C58 104 3.842 0.053 1.868 - 3TET C59 105 3.794 -0.075 1.900 - 3TET C60 106 3.812 -0.127 2.032 - 3TET C61 107 3.873 -0.046 2.128 - 3TET C62 108 3.920 0.085 2.095 - 3TET C63 109 3.889 -0.097 2.271 - 3TET N3 110 3.878 0.008 2.371 - 3TET C64 111 4.022 -0.177 2.289 - 3TET C65 112 3.695 0.360 2.094 - 3TET C66 113 3.602 0.367 2.191 - 3TET H39 114 3.806 0.473 2.442 - 3TET H40 115 3.964 0.446 2.269 - 3TET H41 116 4.070 0.182 1.786 - 3TET H42 117 4.302 0.334 1.539 - 3TET H43 118 4.152 0.254 1.581 - 3TET H44 119 4.284 0.235 1.694 - 3TET H45 120 4.126 0.602 1.853 - 3TET H46 121 3.961 0.592 2.042 - 3TET H47 122 3.829 0.100 1.771 - 3TET H48 123 3.743 -0.127 1.820 - 3TET H49 124 3.779 -0.226 2.062 - 3TET H50 125 3.974 0.139 2.172 - 3TET H51 126 3.812 -0.169 2.301 - 3TET H52 127 3.957 0.017 2.435 - 3TET H53 128 4.106 -0.108 2.271 - 3TET H54 129 4.021 -0.262 2.221 - 3TET H55 130 4.028 -0.204 2.395 - 3TET H56 131 3.665 0.335 1.993 - 3TET H57 132 3.501 0.363 2.152 - 4TET C67 133 3.758 0.057 2.416 - 4TET O7 134 3.653 0.019 2.365 - 4TET C68 135 3.754 0.141 2.532 - 4TET C69 136 3.631 0.164 2.601 - 4TET C70 137 3.618 0.253 2.707 - 4TET C71 138 3.728 0.329 2.755 - 4TET C72 139 3.722 0.425 2.858 - 4TET C73 140 3.792 0.406 2.985 - 4TET C74 141 3.777 0.505 3.083 - 4TET C75 142 3.699 0.622 3.062 - 4TET O8 143 3.708 0.723 3.162 - 4TET C76 144 3.601 0.814 3.168 - 4TET C77 145 3.634 0.636 2.941 - 4TET C78 146 3.634 0.536 2.841 - 4TET C79 147 3.869 0.285 3.018 - 4TET C80 148 3.989 0.299 3.101 - 4TET C81 149 4.067 0.182 3.129 - 4TET C82 150 4.027 0.057 3.082 - 4TET C83 151 3.906 0.043 3.010 - 4TET C84 152 3.835 0.156 2.978 - 4TET C85 153 3.867 -0.093 2.953 - 4TET N4 154 3.894 -0.078 2.811 - 4TET C86 155 3.718 -0.133 2.972 - 4TET C87 156 3.850 0.304 2.683 - 4TET C88 157 3.861 0.213 2.585 - 4TET H58 158 3.543 0.113 2.566 - 4TET H59 159 3.521 0.271 2.753 - 4TET H60 160 3.820 0.505 3.182 - 4TET H61 161 3.610 0.870 3.261 - 4TET H62 162 3.504 0.763 3.177 - 4TET H63 163 3.601 0.891 3.089 - 4TET H64 164 3.569 0.723 2.927 - 4TET H65 165 3.581 0.557 2.750 - 4TET H66 166 4.009 0.394 3.148 - 4TET H67 167 4.156 0.192 3.189 - 4TET H68 168 4.088 -0.032 3.092 - 4TET H69 169 3.747 0.138 2.916 - 4TET H70 170 3.928 -0.170 3.002 - 4TET H71 171 3.857 0.009 2.773 - 4TET H72 172 3.703 -0.229 2.922 - 4TET H73 173 3.649 -0.061 2.926 - 4TET H74 174 3.700 -0.140 3.080 - 4TET H75 175 3.949 0.346 2.704 - 4TET H76 176 3.956 0.204 2.533 - 5CAP C89 177 3.225 1.120 2.029 - 5CAP O9 178 3.300 1.166 2.148 - 5CAP H77 179 3.252 1.189 1.949 - 5CAP H78 180 3.117 1.127 2.042 - 5CAP H79 181 3.267 1.024 1.997 - 6CAP C90 182 4.223 -0.302 2.650 - 6CAP C91 183 4.232 -0.216 2.778 - 6CAP C92 184 4.311 -0.085 2.765 - 6CAP C93 185 4.294 -0.300 2.894 - 6CAP O10 186 4.100 -0.184 2.826 - 6CAP C94 187 4.012 -0.107 2.753 - 6CAP O11 188 4.029 -0.055 2.647 - 6CAP H80 189 4.178 -0.401 2.665 - 6CAP H81 190 4.326 -0.308 2.615 - 6CAP H82 191 4.162 -0.253 2.573 - 6CAP H83 192 4.264 -0.009 2.829 - 6CAP H84 193 4.308 -0.042 2.663 - 6CAP H85 194 4.414 -0.105 2.793 - 6CAP H86 195 4.309 -0.246 2.987 - 6CAP H87 196 4.226 -0.382 2.919 - 6CAP H88 197 4.394 -0.332 2.863 - 4.31522 4.31522 4.31522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162400.0 - 197 - 1TET C1 1 3.497 1.086 2.126 - 1TET O1 2 3.575 1.064 2.036 - 1TET C2 3 3.555 1.130 2.253 - 1TET C3 4 3.481 1.128 2.375 - 1TET C4 5 3.527 1.197 2.483 - 1TET C5 6 3.659 1.249 2.486 - 1TET C6 7 3.715 1.304 2.612 - 1TET C7 8 3.835 1.255 2.668 - 1TET C8 9 3.888 1.325 2.777 - 1TET C9 10 3.826 1.446 2.825 - 1TET O2 11 3.888 1.501 2.933 - 1TET C10 12 3.825 1.603 3.013 - 1TET C11 13 3.701 1.492 2.772 - 1TET C12 14 3.653 1.424 2.658 - 1TET C13 15 3.913 1.138 2.618 - 1TET C14 16 4.051 1.155 2.600 - 1TET C15 17 4.133 1.049 2.554 - 1TET C16 18 4.072 0.927 2.522 - 1TET C17 19 3.934 0.907 2.534 - 1TET C18 20 3.859 1.013 2.588 - 1TET C19 21 3.871 0.770 2.513 - 1TET N1 22 3.744 0.778 2.439 - 1TET C20 23 3.843 0.700 2.644 - 1TET C21 24 3.738 1.238 2.377 - 1TET C22 25 3.689 1.180 2.256 - 1TET H1 26 3.380 1.090 2.377 - 1TET H2 27 3.466 1.197 2.572 - 1TET H3 28 3.977 1.283 2.825 - 1TET H4 29 3.786 1.684 2.951 - 1TET H5 30 3.900 1.638 3.084 - 1TET H6 31 3.743 1.564 3.073 - 1TET H7 32 3.644 1.575 2.811 - 1TET H8 33 3.571 1.470 2.604 - 1TET H9 34 4.100 1.249 2.625 - 1TET H10 35 4.239 1.070 2.549 - 1TET H11 36 4.130 0.852 2.469 - 1TET H12 37 3.753 0.995 2.604 - 1TET H13 38 3.936 0.713 2.445 - 1TET H14 39 3.663 0.760 2.499 - 1TET H15 40 3.795 0.603 2.629 - 1TET H16 41 3.786 0.760 2.715 - 1TET H17 42 3.942 0.676 2.686 - 1TET H18 43 3.836 1.284 2.378 - 1TET H19 44 3.751 1.182 2.167 - 2TET C23 45 3.740 0.796 2.303 - 2TET O3 46 3.841 0.801 2.230 - 2TET C24 47 3.615 0.765 2.231 - 2TET C25 48 3.608 0.697 2.103 - 2TET C26 49 3.482 0.680 2.041 - 2TET C27 50 3.363 0.706 2.102 - 2TET C28 51 3.235 0.693 2.022 - 2TET C29 52 3.115 0.650 2.083 - 2TET C30 53 2.995 0.637 2.010 - 2TET C31 54 2.993 0.665 1.872 - 2TET O4 55 2.873 0.651 1.805 - 2TET C32 56 2.845 0.743 1.702 - 2TET C33 57 3.112 0.716 1.813 - 2TET C34 58 3.229 0.728 1.881 - 2TET C35 59 3.103 0.610 2.228 - 2TET C36 60 3.027 0.692 2.318 - 2TET C37 61 3.013 0.657 2.449 - 2TET C38 62 3.092 0.554 2.506 - 2TET C39 63 3.170 0.477 2.419 - 2TET C40 64 3.175 0.502 2.283 - 2TET C41 65 3.241 0.361 2.477 - 2TET N2 66 3.365 0.339 2.409 - 2TET C42 67 3.158 0.233 2.465 - 2TET C43 68 3.369 0.765 2.224 - 2TET C44 69 3.488 0.798 2.292 - 2TET H20 70 3.701 0.664 2.059 - 2TET H21 71 3.484 0.635 1.942 - 2TET H22 72 2.904 0.613 2.065 - 2TET H23 73 2.877 0.847 1.716 - 2TET H24 74 2.737 0.736 1.690 - 2TET H25 75 2.898 0.705 1.614 - 2TET H26 76 3.112 0.756 1.713 - 2TET H27 77 3.323 0.761 1.839 - 2TET H28 78 2.966 0.774 2.280 - 2TET H29 79 2.945 0.713 2.512 - 2TET H30 80 3.076 0.525 2.609 - 2TET H31 81 3.233 0.436 2.219 - 2TET H32 82 3.267 0.390 2.579 - 2TET H33 83 3.357 0.257 2.348 - 2TET H34 84 3.222 0.146 2.484 - 2TET H35 85 3.113 0.209 2.369 - 2TET H36 86 3.091 0.240 2.551 - 2TET H37 87 3.278 0.807 2.265 - 2TET H38 88 3.485 0.847 2.389 - 3TET C45 89 3.488 0.407 2.422 - 3TET O5 90 3.489 0.495 2.510 - 3TET C46 91 3.606 0.380 2.333 - 3TET C47 92 3.726 0.442 2.363 - 3TET C48 93 3.835 0.420 2.277 - 3TET C49 94 3.823 0.341 2.164 - 3TET C50 95 3.945 0.338 2.073 - 3TET C51 96 3.998 0.222 2.015 - 3TET C52 97 4.102 0.236 1.922 - 3TET C53 98 4.162 0.355 1.883 - 3TET O6 99 4.263 0.350 1.792 - 3TET C54 100 4.318 0.473 1.751 - 3TET C55 101 4.103 0.473 1.940 - 3TET C56 102 4.000 0.461 2.033 - 3TET C57 103 3.946 0.084 2.032 - 3TET C58 104 3.926 0.006 1.921 - 3TET C59 105 3.879 -0.122 1.934 - 3TET C60 106 3.838 -0.169 2.057 - 3TET C61 107 3.852 -0.092 2.175 - 3TET C62 108 3.907 0.032 2.159 - 3TET C63 109 3.817 -0.156 2.309 - 3TET N3 110 3.799 -0.046 2.408 - 3TET C64 111 3.916 -0.257 2.361 - 3TET C65 112 3.696 0.275 2.138 - 3TET C66 113 3.591 0.294 2.225 - 3TET H39 114 3.731 0.508 2.449 - 3TET H40 115 3.936 0.455 2.296 - 3TET H41 116 4.149 0.148 1.878 - 3TET H42 117 4.399 0.449 1.682 - 3TET H43 118 4.363 0.528 1.834 - 3TET H44 119 4.247 0.538 1.698 - 3TET H45 120 4.128 0.575 1.911 - 3TET H46 121 3.946 0.549 2.065 - 3TET H47 122 3.956 0.035 1.821 - 3TET H48 123 3.858 -0.177 1.842 - 3TET H49 124 3.801 -0.271 2.063 - 3TET H50 125 3.928 0.098 2.244 - 3TET H51 126 3.717 -0.202 2.309 - 3TET H52 127 3.883 -0.029 2.463 - 3TET H53 128 4.017 -0.215 2.358 - 3TET H54 129 3.903 -0.343 2.292 - 3TET H55 130 3.887 -0.285 2.463 - 3TET H56 131 3.686 0.210 2.053 - 3TET H57 132 3.499 0.239 2.211 - 4TET C67 133 3.684 0.016 2.447 - 4TET O7 134 3.581 -0.013 2.398 - 4TET C68 135 3.689 0.119 2.555 - 4TET C69 136 3.568 0.155 2.621 - 4TET C70 137 3.570 0.244 2.720 - 4TET C71 138 3.688 0.302 2.765 - 4TET C72 139 3.676 0.408 2.876 - 4TET C73 140 3.772 0.403 2.989 - 4TET C74 141 3.768 0.510 3.079 - 4TET C75 142 3.684 0.618 3.067 - 4TET O8 143 3.674 0.710 3.166 - 4TET C76 144 3.621 0.839 3.138 - 4TET C77 145 3.601 0.617 2.953 - 4TET C78 146 3.594 0.517 2.853 - 4TET C79 147 3.877 0.298 3.016 - 4TET C80 148 4.012 0.331 3.054 - 4TET C81 149 4.104 0.232 3.084 - 4TET C82 150 4.074 0.096 3.056 - 4TET C83 151 3.953 0.064 2.999 - 4TET C84 152 3.855 0.163 2.986 - 4TET C85 153 3.924 -0.077 2.965 - 4TET N4 154 3.918 -0.091 2.818 - 4TET C86 155 3.793 -0.128 3.023 - 4TET C87 156 3.803 0.277 2.691 - 4TET C88 157 3.807 0.184 2.591 - 4TET H58 158 3.475 0.110 2.585 - 4TET H59 159 3.475 0.277 2.760 - 4TET H60 160 3.833 0.510 3.166 - 4TET H61 161 3.620 0.890 3.235 - 4TET H62 162 3.518 0.841 3.104 - 4TET H63 163 3.681 0.892 3.063 - 4TET H64 164 3.527 0.693 2.932 - 4TET H65 165 3.537 0.530 2.761 - 4TET H66 166 4.040 0.435 3.067 - 4TET H67 167 4.197 0.270 3.129 - 4TET H68 168 4.143 0.012 3.064 - 4TET H69 169 3.758 0.128 2.952 - 4TET H70 170 3.995 -0.147 3.010 - 4TET H71 171 3.840 -0.048 2.769 - 4TET H72 172 3.792 -0.114 3.132 - 4TET H73 173 3.778 -0.231 2.992 - 4TET H74 174 3.703 -0.082 2.981 - 4TET H75 175 3.897 0.318 2.728 - 4TET H76 176 3.902 0.159 2.545 - 5CAP C89 177 3.307 1.032 1.990 - 5CAP O9 178 3.364 1.051 2.121 - 5CAP H77 179 3.299 1.126 1.936 - 5CAP H78 180 3.207 0.992 2.005 - 5CAP H79 181 3.362 0.959 1.930 - 6CAP C90 182 4.256 -0.250 2.615 - 6CAP C91 183 4.257 -0.119 2.692 - 6CAP C92 184 4.266 -0.003 2.594 - 6CAP C93 185 4.379 -0.108 2.779 - 6CAP O10 186 4.149 -0.119 2.783 - 6CAP C94 187 4.023 -0.095 2.735 - 6CAP O11 188 3.998 -0.080 2.618 - 6CAP H80 189 4.353 -0.270 2.568 - 6CAP H81 190 4.179 -0.249 2.537 - 6CAP H82 191 4.232 -0.327 2.689 - 6CAP H83 192 4.364 0.009 2.547 - 6CAP H84 193 4.246 0.085 2.657 - 6CAP H85 194 4.199 -0.011 2.508 - 6CAP H86 195 4.394 -0.202 2.830 - 6CAP H87 196 4.471 -0.083 2.724 - 6CAP H88 197 4.379 -0.030 2.855 - 4.33274 4.33274 4.33274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 163400.0 - 197 - 1TET C1 1 3.533 0.925 1.931 - 1TET O1 2 3.417 0.942 1.893 - 1TET C2 3 3.584 1.034 2.015 - 1TET C3 4 3.494 1.097 2.101 - 1TET C4 5 3.530 1.199 2.191 - 1TET C5 6 3.662 1.242 2.199 - 1TET C6 7 3.700 1.358 2.287 - 1TET C7 8 3.817 1.357 2.368 - 1TET C8 9 3.856 1.479 2.431 - 1TET C9 10 3.788 1.602 2.410 - 1TET O2 11 3.813 1.721 2.469 - 1TET C10 12 3.910 1.715 2.576 - 1TET C11 13 3.678 1.602 2.327 - 1TET C12 14 3.634 1.477 2.265 - 1TET C13 15 3.900 1.243 2.384 - 1TET C14 16 4.038 1.248 2.369 - 1TET C15 17 4.119 1.136 2.387 - 1TET C16 18 4.059 1.013 2.423 - 1TET C17 19 3.926 1.005 2.443 - 1TET C18 20 3.843 1.116 2.422 - 1TET C19 21 3.866 0.868 2.478 - 1TET N1 22 3.743 0.847 2.402 - 1TET C20 23 3.841 0.857 2.627 - 1TET C21 24 3.757 1.183 2.106 - 1TET C22 25 3.720 1.077 2.023 - 1TET H1 26 3.392 1.060 2.098 - 1TET H2 27 3.460 1.236 2.264 - 1TET H3 28 3.949 1.475 2.485 - 1TET H4 29 3.880 1.647 2.655 - 1TET H5 30 3.911 1.815 2.622 - 1TET H6 31 4.012 1.687 2.548 - 1TET H7 32 3.622 1.694 2.316 - 1TET H8 33 3.546 1.482 2.200 - 1TET H9 34 4.090 1.341 2.353 - 1TET H10 35 4.227 1.129 2.376 - 1TET H11 36 4.120 0.926 2.443 - 1TET H12 37 3.737 1.102 2.436 - 1TET H13 38 3.932 0.790 2.442 - 1TET H14 39 3.657 0.869 2.453 - 1TET H15 40 3.935 0.874 2.681 - 1TET H16 41 3.814 0.753 2.652 - 1TET H17 42 3.763 0.927 2.656 - 1TET H18 43 3.860 1.217 2.118 - 1TET H19 44 3.794 1.027 1.961 - 2TET C23 45 3.728 0.801 2.278 - 2TET O3 46 3.825 0.798 2.210 - 2TET C24 47 3.594 0.761 2.228 - 2TET C25 48 3.481 0.815 2.288 - 2TET C26 49 3.354 0.780 2.247 - 2TET C27 50 3.341 0.673 2.150 - 2TET C28 51 3.206 0.624 2.099 - 2TET C29 52 3.092 0.618 2.177 - 2TET C30 53 2.967 0.581 2.117 - 2TET C31 54 2.957 0.563 1.978 - 2TET O4 55 2.835 0.540 1.923 - 2TET C32 56 2.822 0.510 1.778 - 2TET C33 57 3.073 0.571 1.900 - 2TET C34 58 3.197 0.600 1.961 - 2TET C35 59 3.091 0.632 2.324 - 2TET C36 60 3.023 0.741 2.386 - 2TET C37 61 3.032 0.755 2.526 - 2TET C38 62 3.123 0.678 2.599 - 2TET C39 63 3.196 0.576 2.533 - 2TET C40 64 3.169 0.549 2.397 - 2TET C41 65 3.290 0.481 2.613 - 2TET N2 66 3.423 0.505 2.561 - 2TET C42 67 3.242 0.337 2.599 - 2TET C43 68 3.463 0.615 2.094 - 2TET C44 69 3.584 0.664 2.127 - 2TET H20 70 3.475 0.895 2.360 - 2TET H21 71 3.264 0.820 2.291 - 2TET H22 72 2.885 0.574 2.189 - 2TET H23 73 2.720 0.482 1.751 - 2TET H24 74 2.879 0.419 1.762 - 2TET H25 75 2.863 0.596 1.724 - 2TET H26 76 3.069 0.555 1.793 - 2TET H27 77 3.287 0.608 1.900 - 2TET H28 78 2.957 0.806 2.330 - 2TET H29 79 2.975 0.834 2.574 - 2TET H30 80 3.141 0.685 2.706 - 2TET H31 81 3.218 0.469 2.341 - 2TET H32 82 3.288 0.513 2.717 - 2TET H33 83 3.432 0.540 2.465 - 2TET H34 84 3.290 0.273 2.673 - 2TET H35 85 3.251 0.295 2.498 - 2TET H36 86 3.137 0.328 2.627 - 2TET H37 87 3.469 0.538 2.018 - 2TET H38 88 3.673 0.615 2.088 - 3TET C45 89 3.539 0.467 2.629 - 3TET O5 90 3.521 0.427 2.745 - 3TET C46 91 3.669 0.477 2.567 - 3TET C47 92 3.791 0.445 2.635 - 3TET C48 93 3.917 0.455 2.570 - 3TET C49 94 3.922 0.490 2.436 - 3TET C50 95 4.057 0.513 2.370 - 3TET C51 96 4.090 0.445 2.244 - 3TET C52 97 4.221 0.456 2.195 - 3TET C53 98 4.316 0.532 2.253 - 3TET O6 99 4.441 0.558 2.197 - 3TET C54 100 4.547 0.460 2.236 - 3TET C55 101 4.284 0.585 2.381 - 3TET C56 102 4.156 0.579 2.436 - 3TET C57 103 4.000 0.364 2.170 - 3TET C58 104 3.986 0.389 2.035 - 3TET C59 105 3.900 0.313 1.953 - 3TET C60 106 3.816 0.220 2.014 - 3TET C61 107 3.826 0.187 2.149 - 3TET C62 108 3.922 0.261 2.233 - 3TET C63 109 3.733 0.071 2.202 - 3TET N3 110 3.724 0.096 2.343 - 3TET C64 111 3.793 -0.069 2.169 - 3TET C65 112 3.804 0.505 2.366 - 3TET C66 113 3.678 0.504 2.433 - 3TET H39 114 3.789 0.434 2.743 - 3TET H40 115 4.009 0.446 2.627 - 3TET H41 116 4.236 0.408 2.098 - 3TET H42 117 4.510 0.358 2.229 - 3TET H43 118 4.591 0.482 2.334 - 3TET H44 119 4.635 0.471 2.173 - 3TET H45 120 4.367 0.629 2.435 - 3TET H46 121 4.143 0.633 2.529 - 3TET H47 122 4.047 0.467 1.993 - 3TET H48 123 3.897 0.334 1.846 - 3TET H49 124 3.748 0.162 1.954 - 3TET H50 125 3.926 0.234 2.338 - 3TET H51 126 3.631 0.082 2.161 - 3TET H52 127 3.811 0.109 2.394 - 3TET H53 128 3.785 -0.094 2.062 - 3TET H54 129 3.734 -0.143 2.224 - 3TET H55 130 3.900 -0.078 2.193 - 3TET H56 131 3.799 0.529 2.261 - 3TET H57 132 3.592 0.517 2.369 - 4TET C67 133 3.614 0.065 2.420 - 4TET O7 134 3.516 0.029 2.364 - 4TET C68 135 3.613 0.084 2.565 - 4TET C69 136 3.502 0.047 2.644 - 4TET C70 137 3.489 0.073 2.781 - 4TET C71 138 3.596 0.132 2.848 - 4TET C72 139 3.585 0.157 2.995 - 4TET C73 140 3.686 0.110 3.088 - 4TET C74 141 3.666 0.142 3.220 - 4TET C75 142 3.562 0.220 3.270 - 4TET O8 143 3.569 0.263 3.404 - 4TET C76 144 3.449 0.329 3.451 - 4TET C77 145 3.463 0.258 3.180 - 4TET C78 146 3.469 0.218 3.045 - 4TET C79 147 3.808 0.036 3.050 - 4TET C80 148 3.930 0.070 3.104 - 4TET C81 149 4.045 0.006 3.059 - 4TET C82 150 4.037 -0.095 2.965 - 4TET C83 151 3.916 -0.134 2.913 - 4TET C84 152 3.803 -0.068 2.959 - 4TET C85 153 3.910 -0.243 2.805 - 4TET N4 154 3.882 -0.176 2.677 - 4TET C86 155 3.801 -0.341 2.827 - 4TET C87 156 3.718 0.156 2.770 - 4TET C88 157 3.728 0.132 2.634 - 4TET H58 158 3.409 0.008 2.603 - 4TET H59 159 3.397 0.039 2.829 - 4TET H60 160 3.742 0.123 3.295 - 4TET H61 161 3.468 0.373 3.549 - 4TET H62 162 3.367 0.257 3.461 - 4TET H63 163 3.416 0.414 3.391 - 4TET H64 164 3.372 0.308 3.209 - 4TET H65 165 3.399 0.253 2.970 - 4TET H66 166 3.950 0.150 3.174 - 4TET H67 167 4.143 0.032 3.098 - 4TET H68 168 4.130 -0.144 2.939 - 4TET H69 169 3.706 -0.102 2.925 - 4TET H70 170 4.001 -0.303 2.799 - 4TET H71 171 3.787 -0.164 2.646 - 4TET H72 172 3.705 -0.290 2.839 - 4TET H73 173 3.811 -0.402 2.917 - 4TET H74 174 3.788 -0.405 2.739 - 4TET H75 175 3.807 0.194 2.820 - 4TET H76 176 3.824 0.162 2.593 - 5CAP C89 177 3.582 0.738 1.793 - 5CAP O9 178 3.628 0.846 1.872 - 5CAP H77 179 3.592 0.753 1.684 - 5CAP H78 180 3.480 0.709 1.817 - 5CAP H79 181 3.643 0.649 1.815 - 6CAP C90 182 4.325 -0.017 2.676 - 6CAP C91 183 4.205 -0.022 2.583 - 6CAP C92 184 4.266 -0.078 2.462 - 6CAP C93 185 4.160 0.119 2.553 - 6CAP O10 186 4.103 -0.103 2.643 - 6CAP C94 187 3.969 -0.104 2.601 - 6CAP O11 188 3.922 -0.054 2.501 - 6CAP H80 189 4.305 0.038 2.768 - 6CAP H81 190 4.410 0.033 2.628 - 6CAP H82 191 4.364 -0.115 2.702 - 6CAP H83 192 4.193 -0.078 2.382 - 6CAP H84 193 4.302 -0.179 2.483 - 6CAP H85 194 4.352 -0.022 2.424 - 6CAP H86 195 4.096 0.162 2.631 - 6CAP H87 196 4.243 0.189 2.538 - 6CAP H88 197 4.100 0.122 2.461 - 4.32997 4.32997 4.32997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164200.0 - 197 - 1TET C1 1 3.399 1.151 2.137 - 1TET O1 2 3.443 1.189 2.031 - 1TET C2 3 3.471 1.189 2.262 - 1TET C3 4 3.418 1.156 2.386 - 1TET C4 5 3.482 1.199 2.499 - 1TET C5 6 3.603 1.266 2.491 - 1TET C6 7 3.664 1.314 2.617 - 1TET C7 8 3.802 1.285 2.647 - 1TET C8 9 3.860 1.364 2.752 - 1TET C9 10 3.789 1.451 2.831 - 1TET O2 11 3.859 1.509 2.935 - 1TET C10 12 3.800 1.636 2.989 - 1TET C11 13 3.654 1.475 2.798 - 1TET C12 14 3.597 1.410 2.694 - 1TET C13 15 3.887 1.190 2.574 - 1TET C14 16 4.013 1.226 2.519 - 1TET C15 17 4.098 1.136 2.454 - 1TET C16 18 4.055 1.003 2.443 - 1TET C17 19 3.928 0.959 2.495 - 1TET C18 20 3.837 1.052 2.556 - 1TET C19 21 3.893 0.807 2.499 - 1TET N1 22 3.770 0.785 2.428 - 1TET C20 23 3.880 0.757 2.642 - 1TET C21 24 3.661 1.294 2.368 - 1TET C22 25 3.593 1.261 2.253 - 1TET H1 26 3.323 1.106 2.398 - 1TET H2 27 3.435 1.170 2.592 - 1TET H3 28 3.963 1.347 2.778 - 1TET H4 29 3.726 1.621 3.069 - 1TET H5 30 3.754 1.698 2.912 - 1TET H6 31 3.881 1.694 3.035 - 1TET H7 32 3.598 1.546 2.857 - 1TET H8 33 3.497 1.440 2.663 - 1TET H9 34 4.047 1.329 2.528 - 1TET H10 35 4.191 1.160 2.404 - 1TET H11 36 4.116 0.932 2.389 - 1TET H12 37 3.746 1.020 2.607 - 1TET H13 38 3.973 0.752 2.449 - 1TET H14 39 3.688 0.757 2.481 - 1TET H15 40 3.966 0.791 2.701 - 1TET H16 41 3.875 0.648 2.640 - 1TET H17 42 3.792 0.804 2.688 - 1TET H18 43 3.750 1.351 2.347 - 1TET H19 44 3.636 1.300 2.161 - 2TET C23 45 3.761 0.773 2.291 - 2TET O3 46 3.864 0.789 2.232 - 2TET C24 47 3.629 0.752 2.227 - 2TET C25 48 3.625 0.663 2.117 - 2TET C26 49 3.498 0.642 2.057 - 2TET C27 50 3.386 0.716 2.099 - 2TET C28 51 3.266 0.706 2.023 - 2TET C29 52 3.138 0.683 2.077 - 2TET C30 53 3.027 0.674 1.997 - 2TET C31 54 3.038 0.682 1.856 - 2TET O4 55 2.936 0.679 1.769 - 2TET C32 56 2.806 0.681 1.812 - 2TET C33 57 3.163 0.696 1.800 - 2TET C34 58 3.273 0.713 1.883 - 2TET C35 59 3.125 0.656 2.219 - 2TET C36 60 3.041 0.730 2.303 - 2TET C37 61 3.020 0.692 2.436 - 2TET C38 62 3.084 0.589 2.500 - 2TET C39 63 3.166 0.513 2.416 - 2TET C40 64 3.181 0.542 2.275 - 2TET C41 65 3.229 0.390 2.476 - 2TET N2 66 3.358 0.357 2.406 - 2TET C42 67 3.130 0.271 2.449 - 2TET C43 68 3.392 0.803 2.205 - 2TET C44 69 3.518 0.814 2.273 - 2TET H20 70 3.712 0.605 2.086 - 2TET H21 71 3.487 0.579 1.970 - 2TET H22 72 2.933 0.653 2.045 - 2TET H23 73 2.785 0.596 1.875 - 2TET H24 74 2.742 0.684 1.722 - 2TET H25 75 2.784 0.773 1.867 - 2TET H26 76 3.171 0.713 1.693 - 2TET H27 77 3.365 0.741 1.833 - 2TET H28 78 2.990 0.820 2.268 - 2TET H29 79 2.956 0.759 2.492 - 2TET H30 80 3.072 0.574 2.606 - 2TET H31 81 3.241 0.480 2.209 - 2TET H32 82 3.248 0.400 2.583 - 2TET H33 83 3.368 0.287 2.334 - 2TET H34 84 3.103 0.250 2.345 - 2TET H35 85 3.041 0.299 2.506 - 2TET H36 86 3.170 0.176 2.487 - 2TET H37 87 3.301 0.851 2.241 - 2TET H38 88 3.528 0.874 2.362 - 3TET C45 89 3.473 0.430 2.433 - 3TET O5 90 3.473 0.535 2.498 - 3TET C46 91 3.600 0.399 2.360 - 3TET C47 92 3.719 0.447 2.400 - 3TET C48 93 3.833 0.413 2.330 - 3TET C49 94 3.825 0.333 2.215 - 3TET C50 95 3.950 0.325 2.134 - 3TET C51 96 3.988 0.208 2.053 - 3TET C52 97 4.092 0.220 1.959 - 3TET C53 98 4.174 0.334 1.953 - 3TET O6 99 4.274 0.341 1.862 - 3TET C54 100 4.316 0.468 1.819 - 3TET C55 101 4.147 0.441 2.043 - 3TET C56 102 4.032 0.434 2.126 - 3TET C57 103 3.914 0.079 2.041 - 3TET C58 104 3.875 0.025 1.916 - 3TET C59 105 3.810 -0.096 1.916 - 3TET C60 106 3.782 -0.166 2.033 - 3TET C61 107 3.815 -0.112 2.154 - 3TET C62 108 3.891 0.004 2.157 - 3TET C63 109 3.786 -0.189 2.287 - 3TET N3 110 3.787 -0.092 2.395 - 3TET C64 111 3.895 -0.300 2.302 - 3TET C65 112 3.708 0.283 2.172 - 3TET C66 113 3.592 0.314 2.245 - 3TET H39 114 3.730 0.505 2.490 - 3TET H40 115 3.930 0.453 2.356 - 3TET H41 116 4.125 0.136 1.899 - 3TET H42 117 4.354 0.465 1.716 - 3TET H43 118 4.393 0.510 1.883 - 3TET H44 119 4.234 0.540 1.822 - 3TET H45 120 4.218 0.522 2.051 - 3TET H46 121 4.013 0.530 2.173 - 3TET H47 122 3.887 0.086 1.827 - 3TET H48 123 3.798 -0.134 1.815 - 3TET H49 124 3.737 -0.264 2.023 - 3TET H50 125 3.930 0.045 2.250 - 3TET H51 126 3.686 -0.234 2.295 - 3TET H52 127 3.860 -0.103 2.465 - 3TET H53 128 3.995 -0.258 2.287 - 3TET H54 129 3.880 -0.363 2.215 - 3TET H55 130 3.890 -0.356 2.395 - 3TET H56 131 3.704 0.232 2.075 - 3TET H57 132 3.506 0.272 2.194 - 4TET C67 133 3.685 -0.011 2.435 - 4TET O7 134 3.575 -0.033 2.383 - 4TET C68 135 3.699 0.095 2.533 - 4TET C69 136 3.588 0.147 2.596 - 4TET C70 137 3.606 0.243 2.699 - 4TET C71 138 3.732 0.290 2.736 - 4TET C72 139 3.745 0.398 2.843 - 4TET C73 140 3.838 0.397 2.947 - 4TET C74 141 3.842 0.523 3.019 - 4TET C75 142 3.761 0.636 3.005 - 4TET O8 143 3.770 0.750 3.083 - 4TET C76 144 3.824 0.746 3.216 - 4TET C77 145 3.657 0.625 2.910 - 4TET C78 146 3.654 0.509 2.828 - 4TET C79 147 3.930 0.294 2.979 - 4TET C80 148 4.056 0.317 3.032 - 4TET C81 149 4.147 0.213 3.057 - 4TET C82 150 4.115 0.080 3.021 - 4TET C83 151 3.984 0.049 2.979 - 4TET C84 152 3.898 0.153 2.953 - 4TET C85 153 3.937 -0.096 2.973 - 4TET N4 154 3.910 -0.131 2.834 - 4TET C86 155 3.813 -0.127 3.048 - 4TET C87 156 3.844 0.240 2.668 - 4TET C88 157 3.829 0.141 2.570 - 4TET H58 158 3.485 0.121 2.576 - 4TET H59 159 3.520 0.286 2.751 - 4TET H60 160 3.912 0.526 3.103 - 4TET H61 161 3.800 0.840 3.266 - 4TET H62 162 3.933 0.733 3.209 - 4TET H63 163 3.800 0.661 3.280 - 4TET H64 164 3.592 0.708 2.886 - 4TET H65 165 3.584 0.510 2.744 - 4TET H66 166 4.088 0.419 3.046 - 4TET H67 167 4.244 0.246 3.093 - 4TET H68 168 4.187 -0.000 3.033 - 4TET H69 169 3.797 0.136 2.918 - 4TET H70 170 4.021 -0.152 3.015 - 4TET H71 171 3.827 -0.098 2.785 - 4TET H72 172 3.825 -0.115 3.156 - 4TET H73 173 3.774 -0.228 3.030 - 4TET H74 174 3.730 -0.062 3.017 - 4TET H75 175 3.946 0.265 2.693 - 4TET H76 176 3.918 0.100 2.524 - 5CAP C89 177 3.214 1.051 2.027 - 5CAP O9 178 3.284 1.073 2.151 - 5CAP H77 179 3.125 0.990 2.044 - 5CAP H78 180 3.286 0.997 1.964 - 5CAP H79 181 3.176 1.136 1.970 - 6CAP C90 182 4.246 -0.312 2.609 - 6CAP C91 183 4.231 -0.181 2.682 - 6CAP C92 184 4.228 -0.061 2.581 - 6CAP C93 185 4.356 -0.157 2.764 - 6CAP O10 186 4.127 -0.187 2.777 - 6CAP C94 187 4.002 -0.161 2.742 - 6CAP O11 188 3.955 -0.162 2.626 - 6CAP H80 189 4.192 -0.310 2.514 - 6CAP H81 190 4.216 -0.395 2.674 - 6CAP H82 191 4.346 -0.344 2.580 - 6CAP H83 192 4.171 -0.076 2.489 - 6CAP H84 193 4.330 -0.039 2.552 - 6CAP H85 194 4.179 0.025 2.625 - 6CAP H86 195 4.347 -0.218 2.854 - 6CAP H87 196 4.444 -0.198 2.714 - 6CAP H88 197 4.374 -0.054 2.796 - 4.33542 4.33542 4.33542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164400.0 - 197 - 1TET C1 1 3.308 1.117 2.138 - 1TET O1 2 3.375 1.128 2.032 - 1TET C2 3 3.374 1.156 2.263 - 1TET C3 4 3.311 1.146 2.389 - 1TET C4 5 3.380 1.194 2.506 - 1TET C5 6 3.506 1.251 2.494 - 1TET C6 7 3.571 1.318 2.616 - 1TET C7 8 3.713 1.333 2.639 - 1TET C8 9 3.757 1.417 2.743 - 1TET C9 10 3.666 1.479 2.830 - 1TET O2 11 3.696 1.557 2.939 - 1TET C10 12 3.821 1.529 3.002 - 1TET C11 13 3.529 1.466 2.804 - 1TET C12 14 3.481 1.388 2.701 - 1TET C13 15 3.815 1.253 2.570 - 1TET C14 16 3.938 1.314 2.530 - 1TET C15 17 4.036 1.238 2.464 - 1TET C16 18 4.026 1.099 2.452 - 1TET C17 19 3.913 1.031 2.506 - 1TET C18 20 3.806 1.109 2.553 - 1TET C19 21 3.900 0.880 2.487 - 1TET N1 22 3.773 0.843 2.420 - 1TET C20 23 3.918 0.810 2.621 - 1TET C21 24 3.567 1.259 2.368 - 1TET C22 25 3.505 1.211 2.258 - 1TET H1 26 3.208 1.112 2.395 - 1TET H2 27 3.339 1.180 2.606 - 1TET H3 28 3.861 1.418 2.774 - 1TET H4 29 3.851 1.423 2.996 - 1TET H5 30 3.803 1.546 3.108 - 1TET H6 31 3.904 1.594 2.975 - 1TET H7 32 3.458 1.528 2.861 - 1TET H8 33 3.375 1.400 2.688 - 1TET H9 34 3.948 1.422 2.525 - 1TET H10 35 4.125 1.288 2.429 - 1TET H11 36 4.109 1.042 2.412 - 1TET H12 37 3.711 1.062 2.579 - 1TET H13 38 3.985 0.846 2.428 - 1TET H14 39 3.687 0.848 2.474 - 1TET H15 40 4.022 0.824 2.652 - 1TET H16 41 3.884 0.706 2.621 - 1TET H17 42 3.852 0.856 2.696 - 1TET H18 43 3.664 1.303 2.347 - 1TET H19 44 3.557 1.226 2.165 - 2TET C23 45 3.766 0.813 2.289 - 2TET O3 46 3.860 0.807 2.213 - 2TET C24 47 3.630 0.775 2.234 - 2TET C25 48 3.629 0.691 2.119 - 2TET C26 49 3.506 0.649 2.053 - 2TET C27 50 3.379 0.697 2.104 - 2TET C28 51 3.255 0.662 2.033 - 2TET C29 52 3.129 0.647 2.096 - 2TET C30 53 3.010 0.636 2.024 - 2TET C31 54 3.006 0.637 1.886 - 2TET O4 55 2.885 0.621 1.824 - 2TET C32 56 2.857 0.696 1.702 - 2TET C33 57 3.131 0.650 1.819 - 2TET C34 58 3.251 0.667 1.896 - 2TET C35 59 3.120 0.636 2.241 - 2TET C36 60 3.030 0.703 2.312 - 2TET C37 61 3.016 0.682 2.450 - 2TET C38 62 3.104 0.596 2.513 - 2TET C39 63 3.194 0.522 2.441 - 2TET C40 64 3.207 0.542 2.307 - 2TET C41 65 3.289 0.425 2.517 - 2TET N2 66 3.415 0.405 2.450 - 2TET C42 67 3.228 0.285 2.539 - 2TET C43 68 3.386 0.786 2.214 - 2TET C44 69 3.505 0.823 2.277 - 2TET H20 70 3.722 0.650 2.083 - 2TET H21 71 3.503 0.578 1.970 - 2TET H22 72 2.915 0.623 2.073 - 2TET H23 73 2.903 0.637 1.622 - 2TET H24 74 2.899 0.796 1.715 - 2TET H25 75 2.749 0.692 1.682 - 2TET H26 76 3.144 0.638 1.712 - 2TET H27 77 3.348 0.674 1.846 - 2TET H28 78 2.957 0.772 2.270 - 2TET H29 79 2.940 0.740 2.502 - 2TET H30 80 3.099 0.585 2.620 - 2TET H31 81 3.278 0.477 2.256 - 2TET H32 82 3.312 0.474 2.613 - 2TET H33 83 3.426 0.315 2.403 - 2TET H34 84 3.299 0.220 2.589 - 2TET H35 85 3.195 0.237 2.446 - 2TET H36 86 3.141 0.295 2.603 - 2TET H37 87 3.296 0.826 2.260 - 2TET H38 88 3.505 0.893 2.360 - 3TET C45 89 3.526 0.487 2.466 - 3TET O5 90 3.523 0.583 2.544 - 3TET C46 91 3.643 0.463 2.388 - 3TET C47 92 3.773 0.491 2.434 - 3TET C48 93 3.887 0.457 2.361 - 3TET C49 94 3.880 0.397 2.233 - 3TET C50 95 4.002 0.368 2.150 - 3TET C51 96 4.027 0.251 2.073 - 3TET C52 97 4.150 0.241 2.009 - 3TET C53 98 4.240 0.351 2.011 - 3TET O6 99 4.364 0.330 1.955 - 3TET C54 100 4.439 0.211 1.971 - 3TET C55 101 4.211 0.468 2.080 - 3TET C56 102 4.094 0.473 2.149 - 3TET C57 103 3.940 0.137 2.066 - 3TET C58 104 3.924 0.075 1.938 - 3TET C59 105 3.829 -0.026 1.923 - 3TET C60 106 3.759 -0.076 2.030 - 3TET C61 107 3.779 -0.026 2.158 - 3TET C62 108 3.869 0.082 2.175 - 3TET C63 109 3.703 -0.089 2.274 - 3TET N3 110 3.725 -0.034 2.407 - 3TET C64 111 3.740 -0.236 2.290 - 3TET C65 112 3.752 0.372 2.180 - 3TET C66 113 3.637 0.402 2.259 - 3TET H39 114 3.789 0.538 2.530 - 3TET H40 115 3.981 0.489 2.406 - 3TET H41 116 4.175 0.148 1.962 - 3TET H42 117 4.425 0.176 2.074 - 3TET H43 118 4.546 0.231 1.961 - 3TET H44 119 4.414 0.131 1.902 - 3TET H45 120 4.286 0.545 2.075 - 3TET H46 121 4.071 0.560 2.210 - 3TET H47 122 3.976 0.104 1.848 - 3TET H48 123 3.804 -0.067 1.826 - 3TET H49 124 3.680 -0.146 2.004 - 3TET H50 125 3.886 0.127 2.272 - 3TET H51 126 3.597 -0.071 2.253 - 3TET H52 127 3.814 -0.052 2.454 - 3TET H53 128 3.844 -0.253 2.321 - 3TET H54 129 3.724 -0.285 2.193 - 3TET H55 130 3.678 -0.288 2.363 - 3TET H56 131 3.750 0.336 2.077 - 3TET H57 132 3.538 0.378 2.220 - 4TET C67 133 3.644 0.063 2.461 - 4TET O7 134 3.539 0.096 2.412 - 4TET C68 135 3.700 0.151 2.562 - 4TET C69 136 3.607 0.202 2.653 - 4TET C70 137 3.651 0.283 2.757 - 4TET C71 138 3.788 0.323 2.763 - 4TET C72 139 3.838 0.422 2.868 - 4TET C73 140 3.946 0.407 2.953 - 4TET C74 141 3.977 0.511 3.042 - 4TET C75 142 3.896 0.622 3.056 - 4TET O8 143 3.938 0.711 3.151 - 4TET C76 144 3.913 0.853 3.127 - 4TET C77 145 3.786 0.636 2.976 - 4TET C78 146 3.763 0.545 2.875 - 4TET C79 147 4.027 0.285 2.953 - 4TET C80 148 4.163 0.289 2.925 - 4TET C81 149 4.235 0.178 2.901 - 4TET C82 150 4.173 0.052 2.897 - 4TET C83 151 4.040 0.039 2.938 - 4TET C84 152 3.967 0.158 2.957 - 4TET C85 153 3.980 -0.097 2.932 - 4TET N4 154 3.928 -0.117 2.802 - 4TET C86 155 3.866 -0.118 3.036 - 4TET C87 156 3.879 0.266 2.681 - 4TET C88 157 3.835 0.172 2.581 - 4TET H58 158 3.502 0.173 2.648 - 4TET H59 159 3.577 0.322 2.824 - 4TET H60 160 4.062 0.504 3.108 - 4TET H61 161 3.961 0.915 3.204 - 4TET H62 162 3.804 0.866 3.135 - 4TET H63 163 3.943 0.880 3.025 - 4TET H64 164 3.720 0.722 2.987 - 4TET H65 165 3.681 0.558 2.806 - 4TET H66 166 4.213 0.384 2.924 - 4TET H67 167 4.339 0.187 2.874 - 4TET H68 168 4.226 -0.040 2.873 - 4TET H69 169 3.860 0.157 2.976 - 4TET H70 170 4.056 -0.172 2.957 - 4TET H71 171 3.873 -0.038 2.768 - 4TET H72 172 3.907 -0.109 3.137 - 4TET H73 173 3.818 -0.216 3.020 - 4TET H74 174 3.785 -0.046 3.029 - 4TET H75 175 3.983 0.297 2.678 - 4TET H76 176 3.910 0.132 2.514 - 5CAP C89 177 3.119 1.008 2.026 - 5CAP O9 178 3.182 1.058 2.146 - 5CAP H77 179 3.119 1.083 1.946 - 5CAP H78 180 3.015 0.981 2.044 - 5CAP H79 181 3.173 0.917 1.999 - 6CAP C90 182 4.033 -0.415 2.535 - 6CAP C91 183 4.141 -0.328 2.603 - 6CAP C92 184 4.217 -0.231 2.508 - 6CAP C93 185 4.247 -0.427 2.662 - 6CAP O10 186 4.090 -0.253 2.712 - 6CAP C94 187 3.988 -0.175 2.695 - 6CAP O11 188 3.928 -0.152 2.590 - 6CAP H80 189 3.977 -0.353 2.463 - 6CAP H81 190 3.959 -0.453 2.607 - 6CAP H82 191 4.079 -0.495 2.475 - 6CAP H83 192 4.147 -0.165 2.456 - 6CAP H84 193 4.265 -0.293 2.433 - 6CAP H85 194 4.289 -0.166 2.559 - 6CAP H86 195 4.201 -0.497 2.732 - 6CAP H87 196 4.300 -0.485 2.586 - 6CAP H88 197 4.317 -0.373 2.726 - 4.31937 4.31937 4.31937 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164600.0 - 197 - 1TET C1 1 3.405 1.142 2.164 - 1TET O1 2 3.457 1.198 2.067 - 1TET C2 3 3.466 1.156 2.302 - 1TET C3 4 3.393 1.127 2.423 - 1TET C4 5 3.450 1.139 2.552 - 1TET C5 6 3.577 1.194 2.571 - 1TET C6 7 3.622 1.234 2.701 - 1TET C7 8 3.754 1.203 2.755 - 1TET C8 9 3.774 1.245 2.888 - 1TET C9 10 3.676 1.309 2.966 - 1TET O2 11 3.688 1.354 3.091 - 1TET C10 12 3.823 1.384 3.134 - 1TET C11 13 3.548 1.334 2.911 - 1TET C12 14 3.530 1.301 2.779 - 1TET C13 15 3.860 1.132 2.676 - 1TET C14 16 3.989 1.194 2.655 - 1TET C15 17 4.086 1.127 2.578 - 1TET C16 18 4.064 0.996 2.536 - 1TET C17 19 3.937 0.934 2.560 - 1TET C18 20 3.836 1.001 2.633 - 1TET C19 21 3.923 0.789 2.508 - 1TET N1 22 3.807 0.783 2.423 - 1TET C20 23 3.903 0.694 2.630 - 1TET C21 24 3.650 1.223 2.455 - 1TET C22 25 3.600 1.202 2.321 - 1TET H1 26 3.292 1.089 2.414 - 1TET H2 27 3.388 1.106 2.634 - 1TET H3 28 3.875 1.225 2.924 - 1TET H4 29 3.880 1.447 3.064 - 1TET H5 30 3.879 1.290 3.138 - 1TET H6 31 3.824 1.438 3.229 - 1TET H7 32 3.474 1.379 2.976 - 1TET H8 33 3.429 1.317 2.742 - 1TET H9 34 4.009 1.294 2.691 - 1TET H10 35 4.174 1.182 2.544 - 1TET H11 36 4.139 0.954 2.470 - 1TET H12 37 3.740 0.952 2.651 - 1TET H13 38 4.012 0.757 2.454 - 1TET H14 39 3.717 0.802 2.466 - 1TET H15 40 3.995 0.696 2.690 - 1TET H16 41 3.883 0.592 2.596 - 1TET H17 42 3.820 0.726 2.693 - 1TET H18 43 3.750 1.262 2.469 - 1TET H19 44 3.661 1.220 2.233 - 2TET C23 45 3.804 0.778 2.283 - 2TET O3 46 3.909 0.779 2.224 - 2TET C24 47 3.677 0.768 2.209 - 2TET C25 48 3.673 0.691 2.088 - 2TET C26 49 3.551 0.677 2.020 - 2TET C27 50 3.433 0.728 2.071 - 2TET C28 51 3.303 0.718 1.999 - 2TET C29 52 3.175 0.699 2.057 - 2TET C30 53 3.061 0.712 1.974 - 2TET C31 54 3.062 0.732 1.835 - 2TET O4 55 2.961 0.728 1.747 - 2TET C32 56 2.828 0.739 1.799 - 2TET C33 57 3.192 0.743 1.778 - 2TET C34 58 3.308 0.737 1.858 - 2TET C35 59 3.156 0.659 2.205 - 2TET C36 60 3.053 0.722 2.282 - 2TET C37 61 3.023 0.680 2.414 - 2TET C38 62 3.100 0.585 2.473 - 2TET C39 63 3.206 0.517 2.398 - 2TET C40 64 3.231 0.559 2.266 - 2TET C41 65 3.292 0.406 2.463 - 2TET N2 66 3.409 0.370 2.392 - 2TET C42 67 3.207 0.283 2.478 - 2TET C43 68 3.432 0.804 2.187 - 2TET C44 69 3.554 0.813 2.258 - 2TET H20 70 3.767 0.653 2.048 - 2TET H21 71 3.547 0.617 1.930 - 2TET H22 72 2.966 0.704 2.026 - 2TET H23 73 2.806 0.829 1.856 - 2TET H24 74 2.795 0.652 1.859 - 2TET H25 75 2.745 0.745 1.728 - 2TET H26 76 3.201 0.754 1.671 - 2TET H27 77 3.402 0.747 1.805 - 2TET H28 78 2.990 0.798 2.237 - 2TET H29 79 2.949 0.734 2.472 - 2TET H30 80 3.074 0.566 2.577 - 2TET H31 81 3.306 0.506 2.206 - 2TET H32 82 3.322 0.434 2.564 - 2TET H33 83 3.402 0.289 2.331 - 2TET H34 84 3.272 0.199 2.501 - 2TET H35 85 3.146 0.256 2.390 - 2TET H36 86 3.127 0.293 2.552 - 2TET H37 87 3.342 0.846 2.229 - 2TET H38 88 3.554 0.854 2.359 - 3TET C45 89 3.534 0.439 2.385 - 3TET O5 90 3.550 0.538 2.454 - 3TET C46 91 3.642 0.397 2.290 - 3TET C47 92 3.775 0.435 2.311 - 3TET C48 93 3.869 0.396 2.221 - 3TET C49 94 3.844 0.314 2.110 - 3TET C50 95 3.948 0.276 2.016 - 3TET C51 96 3.966 0.148 1.955 - 3TET C52 97 4.067 0.135 1.856 - 3TET C53 98 4.150 0.239 1.817 - 3TET O6 99 4.254 0.206 1.728 - 3TET C54 100 4.345 0.303 1.684 - 3TET C55 101 4.125 0.368 1.866 - 3TET C56 102 4.025 0.382 1.966 - 3TET C57 103 3.885 0.033 1.995 - 3TET C58 104 3.842 -0.059 1.899 - 3TET C59 105 3.756 -0.167 1.937 - 3TET C60 106 3.730 -0.193 2.068 - 3TET C61 107 3.787 -0.112 2.171 - 3TET C62 108 3.862 -0.006 2.127 - 3TET C63 109 3.740 -0.139 2.315 - 3TET N3 110 3.764 -0.022 2.400 - 3TET C64 111 3.820 -0.255 2.370 - 3TET C65 112 3.712 0.272 2.089 - 3TET C66 113 3.613 0.310 2.180 - 3TET H39 114 3.800 0.494 2.400 - 3TET H40 115 3.971 0.434 2.227 - 3TET H41 116 4.080 0.033 1.823 - 3TET H42 117 4.420 0.264 1.614 - 3TET H43 118 4.397 0.337 1.774 - 3TET H44 119 4.297 0.389 1.640 - 3TET H45 120 4.181 0.453 1.828 - 3TET H46 121 4.005 0.484 2.001 - 3TET H47 122 3.860 -0.034 1.795 - 3TET H48 123 3.711 -0.231 1.861 - 3TET H49 124 3.665 -0.277 2.091 - 3TET H50 125 3.880 0.072 2.200 - 3TET H51 126 3.633 -0.161 2.324 - 3TET H52 127 3.848 -0.016 2.459 - 3TET H53 128 3.826 -0.335 2.294 - 3TET H54 129 3.771 -0.293 2.459 - 3TET H55 130 3.920 -0.219 2.396 - 3TET H56 131 3.689 0.200 2.011 - 3TET H57 132 3.515 0.268 2.157 - 4TET C67 133 3.667 0.074 2.433 - 4TET O7 134 3.554 0.059 2.383 - 4TET C68 135 3.695 0.175 2.543 - 4TET C69 136 3.576 0.215 2.617 - 4TET C70 137 3.594 0.297 2.733 - 4TET C71 138 3.718 0.352 2.762 - 4TET C72 139 3.732 0.457 2.868 - 4TET C73 140 3.830 0.460 2.970 - 4TET C74 141 3.840 0.566 3.054 - 4TET C75 142 3.750 0.672 3.041 - 4TET O8 143 3.765 0.780 3.132 - 4TET C76 144 3.752 0.914 3.079 - 4TET C77 145 3.647 0.667 2.947 - 4TET C78 146 3.637 0.559 2.862 - 4TET C79 147 3.926 0.352 2.992 - 4TET C80 148 4.060 0.383 3.008 - 4TET C81 149 4.157 0.283 3.014 - 4TET C82 150 4.114 0.150 3.002 - 4TET C83 151 3.982 0.112 2.989 - 4TET C84 152 3.888 0.217 2.983 - 4TET C85 153 3.943 -0.033 2.972 - 4TET N4 154 3.910 -0.051 2.829 - 4TET C86 155 3.827 -0.074 3.067 - 4TET C87 156 3.826 0.319 2.686 - 4TET C88 157 3.817 0.227 2.583 - 4TET H58 158 3.477 0.172 2.604 - 4TET H59 159 3.508 0.327 2.791 - 4TET H60 160 3.915 0.562 3.132 - 4TET H61 161 3.658 0.953 3.119 - 4TET H62 162 3.748 0.924 2.970 - 4TET H63 163 3.834 0.981 3.106 - 4TET H64 164 3.575 0.747 2.933 - 4TET H65 165 3.550 0.557 2.796 - 4TET H66 166 4.103 0.482 3.012 - 4TET H67 167 4.263 0.302 3.013 - 4TET H68 168 4.196 0.079 3.006 - 4TET H69 169 3.785 0.188 2.964 - 4TET H70 170 4.029 -0.094 2.996 - 4TET H71 171 3.831 0.003 2.793 - 4TET H72 172 3.850 -0.044 3.170 - 4TET H73 173 3.802 -0.180 3.065 - 4TET H74 174 3.735 -0.028 3.030 - 4TET H75 175 3.927 0.356 2.701 - 4TET H76 176 3.906 0.204 2.525 - 5CAP C89 177 3.216 1.083 2.037 - 5CAP O9 178 3.286 1.076 2.166 - 5CAP H77 179 3.112 1.046 2.043 - 5CAP H78 180 3.259 1.025 1.956 - 5CAP H79 181 3.203 1.187 2.006 - 6CAP C90 182 4.215 -0.277 2.637 - 6CAP C91 183 4.245 -0.127 2.670 - 6CAP C92 184 4.260 -0.033 2.546 - 6CAP C93 185 4.374 -0.122 2.751 - 6CAP O10 186 4.140 -0.086 2.763 - 6CAP C94 187 4.005 -0.069 2.727 - 6CAP O11 188 3.963 -0.054 2.614 - 6CAP H80 189 4.306 -0.325 2.601 - 6CAP H81 190 4.133 -0.285 2.565 - 6CAP H82 191 4.187 -0.330 2.729 - 6CAP H83 192 4.267 0.073 2.570 - 6CAP H84 193 4.171 -0.045 2.482 - 6CAP H85 194 4.341 -0.059 2.478 - 6CAP H86 195 4.367 -0.188 2.839 - 6CAP H87 196 4.462 -0.145 2.691 - 6CAP H88 197 4.377 -0.023 2.795 - 4.32521 4.32521 4.32521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166600.0 - 197 - 1TET C1 1 3.461 1.152 2.311 - 1TET O1 2 3.344 1.136 2.346 - 1TET C2 3 3.557 1.183 2.418 - 1TET C3 4 3.526 1.196 2.550 - 1TET C4 5 3.622 1.224 2.647 - 1TET C5 6 3.758 1.232 2.611 - 1TET C6 7 3.862 1.246 2.711 - 1TET C7 8 3.990 1.182 2.698 - 1TET C8 9 4.091 1.214 2.793 - 1TET C9 10 4.068 1.296 2.901 - 1TET O2 11 4.174 1.310 2.985 - 1TET C10 12 4.191 1.440 3.040 - 1TET C11 13 3.943 1.356 2.909 - 1TET C12 14 3.843 1.336 2.819 - 1TET C13 15 4.024 1.089 2.591 - 1TET C14 16 4.131 1.114 2.503 - 1TET C15 17 4.159 1.024 2.404 - 1TET C16 18 4.086 0.908 2.389 - 1TET C17 19 3.976 0.881 2.471 - 1TET C18 20 3.949 0.968 2.575 - 1TET C19 21 3.908 0.740 2.466 - 1TET N1 22 3.779 0.755 2.396 - 1TET C20 23 3.880 0.681 2.605 - 1TET C21 24 3.790 1.233 2.479 - 1TET C22 25 3.691 1.215 2.382 - 1TET H1 26 3.425 1.187 2.588 - 1TET H2 27 3.582 1.228 2.747 - 1TET H3 28 4.186 1.164 2.777 - 1TET H4 29 4.284 1.448 3.098 - 1TET H5 30 4.111 1.481 3.102 - 1TET H6 31 4.199 1.515 2.961 - 1TET H7 32 3.907 1.418 2.991 - 1TET H8 33 3.749 1.388 2.822 - 1TET H9 34 4.188 1.205 2.515 - 1TET H10 35 4.246 1.035 2.339 - 1TET H11 36 4.117 0.839 2.310 - 1TET H12 37 3.869 0.943 2.643 - 1TET H13 38 3.972 0.669 2.412 - 1TET H14 39 3.698 0.725 2.450 - 1TET H15 40 3.843 0.577 2.610 - 1TET H16 41 3.803 0.743 2.653 - 1TET H17 42 3.967 0.684 2.672 - 1TET H18 43 3.889 1.253 2.439 - 1TET H19 44 3.739 1.224 2.285 - 2TET C23 45 3.758 0.738 2.263 - 2TET O3 46 3.858 0.723 2.191 - 2TET C24 47 3.630 0.728 2.205 - 2TET C25 48 3.521 0.786 2.262 - 2TET C26 49 3.390 0.768 2.217 - 2TET C27 50 3.368 0.696 2.102 - 2TET C28 51 3.236 0.677 2.038 - 2TET C29 52 3.121 0.640 2.110 - 2TET C30 53 3.003 0.628 2.041 - 2TET C31 54 2.989 0.659 1.906 - 2TET O4 55 2.860 0.640 1.855 - 2TET C32 56 2.843 0.688 1.723 - 2TET C33 57 3.100 0.692 1.832 - 2TET C34 58 3.228 0.711 1.897 - 2TET C35 59 3.111 0.615 2.254 - 2TET C36 60 3.020 0.675 2.333 - 2TET C37 61 3.011 0.638 2.464 - 2TET C38 62 3.097 0.541 2.526 - 2TET C39 63 3.195 0.482 2.447 - 2TET C40 64 3.197 0.518 2.307 - 2TET C41 65 3.288 0.381 2.514 - 2TET N2 66 3.387 0.362 2.423 - 2TET C42 67 3.217 0.246 2.543 - 2TET C43 68 3.480 0.642 2.030 - 2TET C44 69 3.611 0.655 2.086 - 2TET H20 70 3.530 0.849 2.350 - 2TET H21 71 3.305 0.817 2.264 - 2TET H22 72 2.921 0.591 2.100 - 2TET H23 73 2.902 0.640 1.644 - 2TET H24 74 2.855 0.797 1.722 - 2TET H25 75 2.738 0.672 1.697 - 2TET H26 76 3.096 0.715 1.726 - 2TET H27 77 3.313 0.758 1.850 - 2TET H28 78 2.956 0.755 2.294 - 2TET H29 79 2.944 0.697 2.525 - 2TET H30 80 3.081 0.535 2.634 - 2TET H31 81 3.256 0.461 2.235 - 2TET H32 82 3.329 0.420 2.608 - 2TET H33 83 3.362 0.307 2.341 - 2TET H34 84 3.170 0.209 2.451 - 2TET H35 85 3.136 0.245 2.618 - 2TET H36 86 3.288 0.171 2.577 - 2TET H37 87 3.465 0.578 1.944 - 2TET H38 88 3.697 0.621 2.029 - 3TET C45 89 3.513 0.421 2.430 - 3TET O5 90 3.540 0.498 2.522 - 3TET C46 91 3.621 0.377 2.342 - 3TET C47 92 3.754 0.404 2.367 - 3TET C48 93 3.857 0.367 2.281 - 3TET C49 94 3.828 0.303 2.164 - 3TET C50 95 3.935 0.287 2.071 - 3TET C51 96 3.956 0.167 1.996 - 3TET C52 97 4.050 0.163 1.888 - 3TET C53 98 4.120 0.278 1.855 - 3TET O6 99 4.208 0.266 1.748 - 3TET C54 100 4.269 0.389 1.700 - 3TET C55 101 4.108 0.396 1.933 - 3TET C56 102 4.013 0.396 2.036 - 3TET C57 103 3.892 0.037 2.023 - 3TET C58 104 3.840 -0.050 1.922 - 3TET C59 105 3.788 -0.178 1.953 - 3TET C60 106 3.792 -0.222 2.088 - 3TET C61 107 3.850 -0.145 2.187 - 3TET C62 108 3.892 -0.019 2.153 - 3TET C63 109 3.854 -0.198 2.328 - 3TET N3 110 3.795 -0.100 2.417 - 3TET C64 111 3.994 -0.224 2.383 - 3TET C65 112 3.697 0.272 2.136 - 3TET C66 113 3.591 0.310 2.224 - 3TET H39 114 3.780 0.453 2.461 - 3TET H40 115 3.961 0.393 2.297 - 3TET H41 116 4.074 0.078 1.825 - 3TET H42 117 4.191 0.465 1.697 - 3TET H43 118 4.314 0.375 1.601 - 3TET H44 119 4.340 0.429 1.772 - 3TET H45 120 4.158 0.490 1.911 - 3TET H46 121 4.004 0.485 2.097 - 3TET H47 122 3.832 -0.016 1.819 - 3TET H48 123 3.762 -0.249 1.876 - 3TET H49 124 3.761 -0.324 2.110 - 3TET H50 125 3.928 0.053 2.226 - 3TET H51 126 3.800 -0.294 2.334 - 3TET H52 127 3.855 -0.032 2.462 - 3TET H53 128 4.058 -0.137 2.374 - 3TET H54 129 4.043 -0.300 2.321 - 3TET H55 130 3.993 -0.252 2.489 - 3TET H56 131 3.671 0.241 2.035 - 3TET H57 132 3.488 0.294 2.196 - 4TET C67 133 3.666 -0.106 2.469 - 4TET O7 134 3.597 -0.203 2.454 - 4TET C68 135 3.626 -0.004 2.567 - 4TET C69 136 3.527 -0.031 2.665 - 4TET C70 137 3.492 0.062 2.763 - 4TET C71 138 3.550 0.191 2.770 - 4TET C72 139 3.496 0.292 2.866 - 4TET C73 140 3.589 0.376 2.939 - 4TET C74 141 3.538 0.477 3.016 - 4TET C75 142 3.404 0.498 3.034 - 4TET O8 143 3.353 0.597 3.113 - 4TET C76 144 3.386 0.584 3.255 - 4TET C77 145 3.314 0.415 2.966 - 4TET C78 146 3.355 0.310 2.878 - 4TET C79 147 3.738 0.368 2.928 - 4TET C80 148 3.813 0.483 2.895 - 4TET C81 149 3.949 0.485 2.877 - 4TET C82 150 4.013 0.356 2.889 - 4TET C83 151 3.943 0.241 2.929 - 4TET C84 152 3.805 0.249 2.944 - 4TET C85 153 4.019 0.109 2.936 - 4TET N4 154 3.989 0.034 2.814 - 4TET C86 155 3.979 0.025 3.068 - 4TET C87 156 3.638 0.218 2.667 - 4TET C88 157 3.686 0.124 2.575 - 4TET H58 158 3.465 -0.121 2.663 - 4TET H59 159 3.415 0.040 2.836 - 4TET H60 160 3.603 0.545 3.071 - 4TET H61 161 3.477 0.524 3.270 - 4TET H62 162 3.303 0.531 3.303 - 4TET H63 163 3.397 0.682 3.303 - 4TET H64 164 3.208 0.435 2.976 - 4TET H65 165 3.285 0.243 2.828 - 4TET H66 166 3.755 0.575 2.885 - 4TET H67 167 4.012 0.571 2.860 - 4TET H68 168 4.122 0.349 2.885 - 4TET H69 169 3.744 0.163 2.972 - 4TET H70 170 4.127 0.130 2.937 - 4TET H71 171 3.894 -0.002 2.807 - 4TET H72 172 4.007 0.079 3.159 - 4TET H73 173 4.027 -0.073 3.058 - 4TET H74 174 3.871 0.008 3.081 - 4TET H75 175 3.690 0.313 2.663 - 4TET H76 176 3.769 0.153 2.512 - 5CAP C89 177 3.400 1.103 2.086 - 5CAP O9 178 3.500 1.150 2.186 - 5CAP H77 179 3.299 1.142 2.097 - 5CAP H78 180 3.392 0.994 2.089 - 5CAP H79 181 3.432 1.131 1.985 - 6CAP C90 182 4.096 0.231 2.443 - 6CAP C91 183 4.198 0.191 2.551 - 6CAP C92 184 4.292 0.308 2.575 - 6CAP C93 185 4.278 0.068 2.506 - 6CAP O10 186 4.133 0.164 2.676 - 6CAP C94 187 4.040 0.071 2.690 - 6CAP O11 188 3.975 0.010 2.610 - 6CAP H80 189 4.031 0.151 2.408 - 6CAP H81 190 4.149 0.266 2.354 - 6CAP H82 191 4.036 0.313 2.483 - 6CAP H83 192 4.234 0.398 2.597 - 6CAP H84 193 4.355 0.331 2.489 - 6CAP H85 194 4.354 0.284 2.662 - 6CAP H86 195 4.329 0.094 2.413 - 6CAP H87 196 4.350 0.044 2.585 - 6CAP H88 197 4.209 -0.016 2.489 - 4.35522 4.35522 4.35522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166800.0 - 197 - 1TET C1 1 3.274 1.087 2.424 - 1TET O1 2 3.266 1.067 2.303 - 1TET C2 3 3.398 1.141 2.483 - 1TET C3 4 3.422 1.139 2.621 - 1TET C4 5 3.544 1.187 2.676 - 1TET C5 6 3.636 1.245 2.596 - 1TET C6 7 3.766 1.306 2.652 - 1TET C7 8 3.896 1.273 2.601 - 1TET C8 9 4.003 1.339 2.656 - 1TET C9 10 3.991 1.437 2.758 - 1TET O2 11 4.098 1.487 2.824 - 1TET C10 12 4.207 1.527 2.740 - 1TET C11 13 3.865 1.469 2.803 - 1TET C12 14 3.752 1.401 2.752 - 1TET C13 15 3.920 1.167 2.505 - 1TET C14 16 3.999 1.192 2.391 - 1TET C15 17 4.038 1.091 2.311 - 1TET C16 18 3.984 0.963 2.333 - 1TET C17 19 3.896 0.940 2.434 - 1TET C18 20 3.863 1.035 2.526 - 1TET C19 21 3.847 0.790 2.450 - 1TET N1 22 3.714 0.784 2.388 - 1TET C20 23 3.837 0.751 2.589 - 1TET C21 24 3.603 1.254 2.462 - 1TET C22 25 3.494 1.198 2.399 - 1TET H1 26 3.359 1.090 2.694 - 1TET H2 27 3.561 1.173 2.782 - 1TET H3 28 4.106 1.312 2.631 - 1TET H4 29 4.281 1.445 2.733 - 1TET H5 30 4.260 1.605 2.795 - 1TET H6 31 4.165 1.571 2.650 - 1TET H7 32 3.853 1.548 2.875 - 1TET H8 33 3.653 1.426 2.788 - 1TET H9 34 4.044 1.288 2.368 - 1TET H10 35 4.106 1.101 2.227 - 1TET H11 36 4.013 0.880 2.269 - 1TET H12 37 3.794 1.016 2.607 - 1TET H13 38 3.923 0.727 2.402 - 1TET H14 39 3.643 0.775 2.460 - 1TET H15 40 3.767 0.807 2.651 - 1TET H16 41 3.934 0.764 2.639 - 1TET H17 42 3.810 0.645 2.590 - 1TET H18 43 3.667 1.309 2.394 - 1TET H19 44 3.485 1.213 2.292 - 2TET C23 45 3.689 0.765 2.254 - 2TET O3 46 3.783 0.756 2.178 - 2TET C24 47 3.550 0.743 2.201 - 2TET C25 48 3.535 0.677 2.081 - 2TET C26 49 3.408 0.652 2.026 - 2TET C27 50 3.289 0.699 2.092 - 2TET C28 51 3.154 0.681 2.030 - 2TET C29 52 3.049 0.629 2.103 - 2TET C30 53 2.923 0.606 2.044 - 2TET C31 54 2.909 0.640 1.913 - 2TET O4 55 2.786 0.632 1.856 - 2TET C32 56 2.758 0.503 1.807 - 2TET C33 57 3.015 0.696 1.836 - 2TET C34 58 3.137 0.710 1.893 - 2TET C35 59 3.056 0.593 2.247 - 2TET C36 60 2.959 0.639 2.349 - 2TET C37 61 2.976 0.606 2.482 - 2TET C38 62 3.084 0.524 2.522 - 2TET C39 63 3.177 0.480 2.430 - 2TET C40 64 3.160 0.515 2.294 - 2TET C41 65 3.272 0.377 2.479 - 2TET N2 66 3.386 0.365 2.391 - 2TET C42 67 3.216 0.236 2.486 - 2TET C43 68 3.305 0.774 2.205 - 2TET C44 69 3.431 0.794 2.263 - 2TET H20 70 3.619 0.638 2.024 - 2TET H21 71 3.409 0.597 1.933 - 2TET H22 72 2.835 0.567 2.094 - 2TET H23 73 2.648 0.498 1.810 - 2TET H24 74 2.797 0.429 1.876 - 2TET H25 75 2.792 0.483 1.705 - 2TET H26 76 3.000 0.731 1.733 - 2TET H27 77 3.218 0.748 1.832 - 2TET H28 78 2.872 0.697 2.317 - 2TET H29 79 2.898 0.648 2.545 - 2TET H30 80 3.078 0.477 2.620 - 2TET H31 81 3.239 0.482 2.229 - 2TET H32 82 3.300 0.405 2.582 - 2TET H33 83 3.405 0.273 2.351 - 2TET H34 84 3.137 0.239 2.562 - 2TET H35 85 3.289 0.158 2.509 - 2TET H36 86 3.168 0.204 2.393 - 2TET H37 87 3.220 0.820 2.253 - 2TET H38 88 3.437 0.861 2.348 - 3TET C45 89 3.489 0.456 2.392 - 3TET O5 90 3.505 0.548 2.471 - 3TET C46 91 3.605 0.425 2.299 - 3TET C47 92 3.743 0.446 2.346 - 3TET C48 93 3.854 0.414 2.266 - 3TET C49 94 3.837 0.371 2.132 - 3TET C50 95 3.957 0.342 2.046 - 3TET C51 96 3.974 0.215 1.980 - 3TET C52 97 4.091 0.195 1.906 - 3TET C53 98 4.184 0.292 1.890 - 3TET O6 99 4.295 0.257 1.815 - 3TET C54 100 4.388 0.358 1.784 - 3TET C55 101 4.156 0.423 1.944 - 3TET C56 102 4.042 0.446 2.016 - 3TET C57 103 3.888 0.091 1.999 - 3TET C58 104 3.863 -0.000 1.896 - 3TET C59 105 3.779 -0.107 1.912 - 3TET C60 106 3.732 -0.134 2.044 - 3TET C61 107 3.772 -0.054 2.159 - 3TET C62 108 3.853 0.058 2.127 - 3TET C63 109 3.725 -0.105 2.295 - 3TET N3 110 3.760 -0.005 2.401 - 3TET C64 111 3.800 -0.232 2.332 - 3TET C65 112 3.701 0.353 2.091 - 3TET C66 113 3.589 0.375 2.169 - 3TET H39 114 3.751 0.486 2.447 - 3TET H40 115 3.951 0.425 2.313 - 3TET H41 116 4.103 0.099 1.858 - 3TET H42 117 4.350 0.435 1.717 - 3TET H43 118 4.472 0.311 1.730 - 3TET H44 119 4.436 0.401 1.872 - 3TET H45 120 4.228 0.501 1.921 - 3TET H46 121 4.029 0.547 2.055 - 3TET H47 122 3.884 0.016 1.790 - 3TET H48 123 3.762 -0.168 1.824 - 3TET H49 124 3.664 -0.215 2.065 - 3TET H50 125 3.888 0.123 2.205 - 3TET H51 126 3.617 -0.126 2.291 - 3TET H52 127 3.837 -0.034 2.462 - 3TET H53 128 3.907 -0.215 2.343 - 3TET H54 129 3.784 -0.318 2.268 - 3TET H55 130 3.765 -0.255 2.434 - 3TET H56 131 3.697 0.322 1.987 - 3TET H57 132 3.488 0.361 2.129 - 4TET C67 133 3.676 0.096 2.445 - 4TET O7 134 3.562 0.096 2.396 - 4TET C68 135 3.715 0.185 2.554 - 4TET C69 136 3.612 0.234 2.634 - 4TET C70 137 3.635 0.319 2.746 - 4TET C71 138 3.768 0.369 2.759 - 4TET C72 139 3.794 0.471 2.864 - 4TET C73 140 3.904 0.462 2.953 - 4TET C74 141 3.916 0.562 3.054 - 4TET C75 142 3.825 0.664 3.061 - 4TET O8 143 3.853 0.746 3.169 - 4TET C76 144 3.746 0.832 3.218 - 4TET C77 145 3.714 0.671 2.976 - 4TET C78 146 3.698 0.576 2.879 - 4TET C79 147 4.003 0.356 2.952 - 4TET C80 148 4.141 0.378 2.955 - 4TET C81 149 4.235 0.271 2.961 - 4TET C82 150 4.187 0.141 2.968 - 4TET C83 151 4.050 0.114 2.970 - 4TET C84 152 3.960 0.222 2.959 - 4TET C85 153 4.000 -0.029 2.968 - 4TET N4 154 3.931 -0.056 2.839 - 4TET C86 155 3.903 -0.057 3.089 - 4TET C87 156 3.871 0.322 2.675 - 4TET C88 157 3.845 0.223 2.578 - 4TET H58 158 3.509 0.205 2.617 - 4TET H59 159 3.549 0.349 2.805 - 4TET H60 160 3.993 0.558 3.131 - 4TET H61 161 3.662 0.773 3.256 - 4TET H62 162 3.709 0.901 3.141 - 4TET H63 163 3.780 0.897 3.299 - 4TET H64 164 3.636 0.744 2.991 - 4TET H65 165 3.616 0.581 2.808 - 4TET H66 166 4.180 0.479 2.961 - 4TET H67 167 4.340 0.290 2.984 - 4TET H68 168 4.261 0.062 2.977 - 4TET H69 169 3.856 0.196 2.943 - 4TET H70 170 4.089 -0.093 2.974 - 4TET H71 171 3.864 0.015 2.814 - 4TET H72 172 3.803 -0.019 3.062 - 4TET H73 173 3.941 -0.017 3.184 - 4TET H74 174 3.892 -0.165 3.101 - 4TET H75 175 3.972 0.361 2.684 - 4TET H76 176 3.928 0.177 2.526 - 5CAP C89 177 3.056 1.012 2.450 - 5CAP O9 178 3.175 1.058 2.512 - 5CAP H77 179 3.073 0.917 2.399 - 5CAP H78 180 3.017 1.094 2.389 - 5CAP H79 181 2.977 0.981 2.519 - 6CAP C90 182 4.169 -0.283 2.530 - 6CAP C91 183 4.206 -0.171 2.621 - 6CAP C92 184 4.220 -0.036 2.542 - 6CAP C93 185 4.337 -0.196 2.686 - 6CAP O10 186 4.116 -0.165 2.732 - 6CAP C94 187 3.996 -0.100 2.725 - 6CAP O11 188 3.920 -0.097 2.629 - 6CAP H80 189 4.246 -0.300 2.455 - 6CAP H81 190 4.073 -0.265 2.481 - 6CAP H82 191 4.162 -0.375 2.588 - 6CAP H83 192 4.305 -0.036 2.472 - 6CAP H84 193 4.238 0.044 2.616 - 6CAP H85 194 4.128 -0.012 2.488 - 6CAP H86 195 4.420 -0.217 2.618 - 6CAP H87 196 4.363 -0.108 2.747 - 6CAP H88 197 4.313 -0.278 2.755 - 4.33186 4.33186 4.33186 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 167000.0 - 197 - 1TET C1 1 3.403 1.137 2.225 - 1TET O1 2 3.450 1.137 2.109 - 1TET C2 3 3.496 1.180 2.332 - 1TET C3 4 3.452 1.181 2.467 - 1TET C4 5 3.543 1.213 2.572 - 1TET C5 6 3.677 1.237 2.552 - 1TET C6 7 3.760 1.274 2.666 - 1TET C7 8 3.890 1.227 2.689 - 1TET C8 9 3.969 1.283 2.784 - 1TET C9 10 3.918 1.381 2.869 - 1TET O2 11 3.998 1.417 2.972 - 1TET C10 12 3.997 1.555 3.013 - 1TET C11 13 3.795 1.433 2.845 - 1TET C12 14 3.715 1.377 2.751 - 1TET C13 15 3.946 1.116 2.612 - 1TET C14 16 4.078 1.121 2.560 - 1TET C15 17 4.132 1.013 2.494 - 1TET C16 18 4.056 0.897 2.482 - 1TET C17 19 3.926 0.881 2.535 - 1TET C18 20 3.877 0.992 2.608 - 1TET C19 21 3.853 0.756 2.532 - 1TET N1 22 3.747 0.773 2.430 - 1TET C20 23 3.802 0.708 2.666 - 1TET C21 24 3.726 1.221 2.420 - 1TET C22 25 3.636 1.195 2.311 - 1TET H1 26 3.345 1.183 2.490 - 1TET H2 27 3.501 1.218 2.671 - 1TET H3 28 4.070 1.248 2.803 - 1TET H4 29 3.997 1.623 2.928 - 1TET H5 30 4.093 1.571 3.063 - 1TET H6 31 3.915 1.578 3.082 - 1TET H7 32 3.757 1.518 2.902 - 1TET H8 33 3.619 1.428 2.741 - 1TET H9 34 4.131 1.214 2.572 - 1TET H10 35 4.230 1.017 2.448 - 1TET H11 36 4.094 0.812 2.427 - 1TET H12 37 3.774 0.983 2.641 - 1TET H13 38 3.910 0.670 2.497 - 1TET H14 39 3.654 0.775 2.471 - 1TET H15 40 3.733 0.772 2.722 - 1TET H16 41 3.889 0.688 2.730 - 1TET H17 42 3.750 0.611 2.663 - 1TET H18 43 3.831 1.236 2.402 - 1TET H19 44 3.679 1.178 2.213 - 2TET C23 45 3.755 0.741 2.294 - 2TET O3 46 3.861 0.721 2.237 - 2TET C24 47 3.633 0.730 2.212 - 2TET C25 48 3.627 0.659 2.090 - 2TET C26 49 3.502 0.645 2.025 - 2TET C27 50 3.385 0.702 2.076 - 2TET C28 51 3.256 0.690 2.005 - 2TET C29 52 3.127 0.669 2.068 - 2TET C30 53 3.012 0.648 1.991 - 2TET C31 54 3.014 0.666 1.851 - 2TET O4 55 2.903 0.665 1.772 - 2TET C32 56 2.778 0.614 1.815 - 2TET C33 57 3.137 0.693 1.792 - 2TET C34 58 3.253 0.703 1.869 - 2TET C35 59 3.110 0.641 2.213 - 2TET C36 60 3.010 0.703 2.291 - 2TET C37 61 2.994 0.664 2.424 - 2TET C38 62 3.071 0.565 2.483 - 2TET C39 63 3.173 0.503 2.407 - 2TET C40 64 3.191 0.543 2.272 - 2TET C41 65 3.267 0.404 2.470 - 2TET N2 66 3.387 0.377 2.393 - 2TET C42 67 3.197 0.266 2.469 - 2TET C43 68 3.393 0.776 2.196 - 2TET C44 69 3.516 0.786 2.265 - 2TET H20 70 3.715 0.614 2.047 - 2TET H21 71 3.495 0.594 1.929 - 2TET H22 72 2.922 0.619 2.044 - 2TET H23 73 2.720 0.592 1.724 - 2TET H24 74 2.736 0.693 1.877 - 2TET H25 75 2.796 0.522 1.871 - 2TET H26 76 3.146 0.696 1.685 - 2TET H27 77 3.339 0.724 1.806 - 2TET H28 78 2.954 0.790 2.258 - 2TET H29 79 2.922 0.719 2.485 - 2TET H30 80 3.062 0.538 2.588 - 2TET H31 81 3.269 0.497 2.212 - 2TET H32 82 3.290 0.429 2.574 - 2TET H33 83 3.374 0.325 2.308 - 2TET H34 84 3.104 0.273 2.525 - 2TET H35 85 3.257 0.192 2.524 - 2TET H36 86 3.175 0.238 2.366 - 2TET H37 87 3.306 0.829 2.233 - 2TET H38 88 3.517 0.839 2.360 - 3TET C45 89 3.511 0.425 2.422 - 3TET O5 90 3.528 0.499 2.516 - 3TET C46 91 3.617 0.398 2.328 - 3TET C47 92 3.746 0.430 2.372 - 3TET C48 93 3.848 0.400 2.286 - 3TET C49 94 3.828 0.345 2.159 - 3TET C50 95 3.940 0.327 2.070 - 3TET C51 96 3.952 0.209 1.990 - 3TET C52 97 4.049 0.208 1.897 - 3TET C53 98 4.138 0.313 1.870 - 3TET O6 99 4.224 0.305 1.763 - 3TET C54 100 4.308 0.416 1.727 - 3TET C55 101 4.126 0.430 1.951 - 3TET C56 102 4.033 0.431 2.057 - 3TET C57 103 3.869 0.081 2.004 - 3TET C58 104 3.796 0.024 1.897 - 3TET C59 105 3.719 -0.082 1.918 - 3TET C60 106 3.706 -0.141 2.045 - 3TET C61 107 3.789 -0.096 2.155 - 3TET C62 108 3.863 0.021 2.131 - 3TET C63 109 3.791 -0.159 2.294 - 3TET N3 110 3.781 -0.065 2.401 - 3TET C64 111 3.932 -0.224 2.316 - 3TET C65 112 3.700 0.324 2.112 - 3TET C66 113 3.593 0.347 2.197 - 3TET H39 114 3.769 0.478 2.467 - 3TET H40 115 3.951 0.428 2.310 - 3TET H41 116 4.062 0.121 1.833 - 3TET H42 117 4.357 0.414 1.629 - 3TET H43 118 4.388 0.417 1.801 - 3TET H44 119 4.251 0.509 1.728 - 3TET H45 120 4.195 0.513 1.948 - 3TET H46 121 4.021 0.522 2.116 - 3TET H47 122 3.801 0.082 1.805 - 3TET H48 123 3.663 -0.122 1.834 - 3TET H49 124 3.652 -0.235 2.050 - 3TET H50 125 3.926 0.064 2.209 - 3TET H51 126 3.721 -0.243 2.302 - 3TET H52 127 3.852 0.009 2.406 - 3TET H53 128 3.958 -0.301 2.244 - 3TET H54 129 3.931 -0.264 2.418 - 3TET H55 130 4.010 -0.147 2.313 - 3TET H56 131 3.674 0.281 2.015 - 3TET H57 132 3.492 0.329 2.162 - 4TET C67 133 3.671 -0.038 2.479 - 4TET O7 134 3.582 -0.121 2.485 - 4TET C68 135 3.665 0.077 2.568 - 4TET C69 136 3.559 0.099 2.658 - 4TET C70 137 3.564 0.205 2.754 - 4TET C71 138 3.673 0.289 2.760 - 4TET C72 139 3.672 0.405 2.853 - 4TET C73 140 3.782 0.456 2.931 - 4TET C74 141 3.753 0.573 3.009 - 4TET C75 142 3.634 0.641 3.007 - 4TET O8 143 3.627 0.753 3.092 - 4TET C76 144 3.503 0.832 3.081 - 4TET C77 145 3.532 0.595 2.923 - 4TET C78 146 3.549 0.476 2.856 - 4TET C79 147 3.906 0.384 2.955 - 4TET C80 148 4.025 0.455 2.994 - 4TET C81 149 4.141 0.378 3.017 - 4TET C82 150 4.142 0.244 3.001 - 4TET C83 151 4.021 0.179 2.977 - 4TET C84 152 3.903 0.248 2.959 - 4TET C85 153 4.020 0.026 2.970 - 4TET N4 154 3.970 -0.012 2.841 - 4TET C86 155 3.924 -0.031 3.072 - 4TET C87 156 3.783 0.263 2.670 - 4TET C88 157 3.776 0.158 2.572 - 4TET H58 158 3.467 0.043 2.645 - 4TET H59 159 3.485 0.221 2.826 - 4TET H60 160 3.831 0.620 3.067 - 4TET H61 161 3.497 0.884 2.984 - 4TET H62 162 3.508 0.910 3.158 - 4TET H63 163 3.409 0.783 3.105 - 4TET H64 164 3.438 0.648 2.914 - 4TET H65 165 3.467 0.447 2.791 - 4TET H66 166 4.039 0.562 2.994 - 4TET H67 167 4.231 0.434 3.038 - 4TET H68 168 4.234 0.187 3.015 - 4TET H69 169 3.805 0.204 2.953 - 4TET H70 170 4.121 -0.011 2.989 - 4TET H71 171 3.884 0.032 2.807 - 4TET H72 172 3.820 -0.003 3.057 - 4TET H73 173 3.957 -0.010 3.174 - 4TET H74 174 3.943 -0.139 3.061 - 4TET H75 175 3.861 0.336 2.665 - 4TET H76 176 3.862 0.150 2.505 - 5CAP C89 177 3.191 1.069 2.148 - 5CAP O9 178 3.271 1.111 2.258 - 5CAP H77 179 3.229 0.999 2.072 - 5CAP H78 180 3.167 1.160 2.094 - 5CAP H79 181 3.108 1.013 2.192 - 6CAP C90 182 4.212 -0.275 2.579 - 6CAP C91 183 4.262 -0.151 2.656 - 6CAP C92 184 4.304 -0.040 2.560 - 6CAP C93 185 4.385 -0.200 2.723 - 6CAP O10 186 4.180 -0.101 2.764 - 6CAP C94 187 4.052 -0.051 2.737 - 6CAP O11 188 3.990 -0.037 2.633 - 6CAP H80 189 4.292 -0.301 2.508 - 6CAP H81 190 4.124 -0.256 2.517 - 6CAP H82 191 4.198 -0.366 2.638 - 6CAP H83 192 4.382 -0.082 2.497 - 6CAP H84 193 4.342 0.049 2.613 - 6CAP H85 194 4.219 -0.007 2.501 - 6CAP H86 195 4.471 -0.213 2.655 - 6CAP H87 196 4.416 -0.126 2.796 - 6CAP H88 197 4.376 -0.299 2.768 - 4.32463 4.32463 4.32463 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 167200.0 - 197 - 1TET C1 1 3.596 1.156 2.099 - 1TET O1 2 3.705 1.148 2.037 - 1TET C2 3 3.602 1.189 2.243 - 1TET C3 4 3.485 1.179 2.321 - 1TET C4 5 3.503 1.200 2.457 - 1TET C5 6 3.629 1.243 2.514 - 1TET C6 7 3.644 1.261 2.657 - 1TET C7 8 3.763 1.216 2.731 - 1TET C8 9 3.765 1.246 2.866 - 1TET C9 10 3.661 1.312 2.931 - 1TET O2 11 3.678 1.332 3.065 - 1TET C10 12 3.560 1.357 3.142 - 1TET C11 13 3.546 1.347 2.860 - 1TET C12 14 3.538 1.322 2.725 - 1TET C13 15 3.869 1.131 2.677 - 1TET C14 16 4.003 1.166 2.695 - 1TET C15 17 4.106 1.082 2.654 - 1TET C16 18 4.081 0.959 2.596 - 1TET C17 19 3.947 0.918 2.579 - 1TET C18 20 3.844 1.010 2.617 - 1TET C19 21 3.911 0.778 2.536 - 1TET N1 22 3.796 0.782 2.444 - 1TET C20 23 3.870 0.685 2.650 - 1TET C21 24 3.738 1.253 2.427 - 1TET C22 25 3.724 1.224 2.296 - 1TET H1 26 3.390 1.147 2.280 - 1TET H2 27 3.418 1.188 2.524 - 1TET H3 28 3.844 1.207 2.931 - 1TET H4 29 3.485 1.281 3.122 - 1TET H5 30 3.518 1.456 3.127 - 1TET H6 31 3.583 1.345 3.249 - 1TET H7 32 3.461 1.392 2.912 - 1TET H8 33 3.451 1.365 2.675 - 1TET H9 34 4.030 1.262 2.740 - 1TET H10 35 4.211 1.109 2.657 - 1TET H11 36 4.163 0.892 2.572 - 1TET H12 37 3.740 0.980 2.611 - 1TET H13 38 4.007 0.741 2.499 - 1TET H14 39 3.705 0.784 2.489 - 1TET H15 40 3.852 0.584 2.610 - 1TET H16 41 3.777 0.723 2.695 - 1TET H17 42 3.947 0.674 2.725 - 1TET H18 43 3.834 1.280 2.470 - 1TET H19 44 3.814 1.233 2.236 - 2TET C23 45 3.799 0.786 2.306 - 2TET O3 46 3.902 0.767 2.244 - 2TET C24 47 3.673 0.778 2.230 - 2TET C25 48 3.666 0.701 2.113 - 2TET C26 49 3.541 0.680 2.048 - 2TET C27 50 3.424 0.736 2.101 - 2TET C28 51 3.298 0.725 2.019 - 2TET C29 52 3.170 0.692 2.077 - 2TET C30 53 3.055 0.697 1.995 - 2TET C31 54 3.067 0.724 1.859 - 2TET O4 55 2.969 0.720 1.770 - 2TET C32 56 2.835 0.754 1.816 - 2TET C33 57 3.192 0.760 1.809 - 2TET C34 58 3.307 0.757 1.887 - 2TET C35 59 3.150 0.649 2.219 - 2TET C36 60 3.025 0.673 2.287 - 2TET C37 61 3.003 0.607 2.407 - 2TET C38 62 3.095 0.521 2.467 - 2TET C39 63 3.212 0.490 2.402 - 2TET C40 64 3.240 0.559 2.280 - 2TET C41 65 3.310 0.384 2.452 - 2TET N2 66 3.422 0.370 2.358 - 2TET C42 67 3.240 0.243 2.438 - 2TET C43 68 3.431 0.818 2.213 - 2TET C44 69 3.555 0.841 2.277 - 2TET H20 70 3.756 0.652 2.078 - 2TET H21 71 3.523 0.622 1.958 - 2TET H22 72 2.956 0.668 2.029 - 2TET H23 73 2.799 0.838 1.755 - 2TET H24 74 2.836 0.794 1.918 - 2TET H25 75 2.782 0.660 1.807 - 2TET H26 76 3.199 0.779 1.702 - 2TET H27 77 3.400 0.776 1.836 - 2TET H28 78 2.958 0.754 2.260 - 2TET H29 79 2.913 0.630 2.465 - 2TET H30 80 3.064 0.469 2.557 - 2TET H31 81 3.336 0.541 2.233 - 2TET H32 82 3.340 0.394 2.557 - 2TET H33 83 3.434 0.282 2.309 - 2TET H34 84 3.147 0.252 2.494 - 2TET H35 85 3.305 0.165 2.477 - 2TET H36 86 3.212 0.227 2.333 - 2TET H37 87 3.343 0.866 2.254 - 2TET H38 88 3.550 0.901 2.367 - 3TET C45 89 3.539 0.444 2.371 - 3TET O5 90 3.543 0.541 2.453 - 3TET C46 91 3.645 0.411 2.281 - 3TET C47 92 3.778 0.442 2.312 - 3TET C48 93 3.886 0.417 2.226 - 3TET C49 94 3.862 0.350 2.102 - 3TET C50 95 3.970 0.332 2.004 - 3TET C51 96 4.011 0.207 1.944 - 3TET C52 97 4.119 0.209 1.859 - 3TET C53 98 4.192 0.325 1.822 - 3TET O6 99 4.303 0.309 1.738 - 3TET C54 100 4.366 0.425 1.680 - 3TET C55 101 4.156 0.446 1.888 - 3TET C56 102 4.052 0.439 1.980 - 3TET C57 103 3.944 0.082 1.992 - 3TET C58 104 3.912 -0.013 1.890 - 3TET C59 105 3.863 -0.142 1.928 - 3TET C60 106 3.831 -0.167 2.060 - 3TET C61 107 3.853 -0.075 2.161 - 3TET C62 108 3.911 0.051 2.128 - 3TET C63 109 3.818 -0.117 2.298 - 3TET N3 110 3.809 -0.006 2.395 - 3TET C64 111 3.920 -0.215 2.355 - 3TET C65 112 3.731 0.327 2.066 - 3TET C66 113 3.622 0.351 2.155 - 3TET H39 114 3.802 0.498 2.402 - 3TET H40 115 3.982 0.450 2.262 - 3TET H41 116 4.143 0.117 1.806 - 3TET H42 117 4.466 0.395 1.644 - 3TET H43 118 4.387 0.500 1.758 - 3TET H44 119 4.314 0.460 1.591 - 3TET H45 120 4.209 0.538 1.864 - 3TET H46 121 4.032 0.535 2.028 - 3TET H47 122 3.942 -0.003 1.787 - 3TET H48 123 3.856 -0.225 1.858 - 3TET H49 124 3.794 -0.269 2.073 - 3TET H50 125 3.941 0.121 2.205 - 3TET H51 126 3.716 -0.155 2.288 - 3TET H52 127 3.881 -0.007 2.468 - 3TET H53 128 3.918 -0.311 2.302 - 3TET H54 129 3.912 -0.235 2.463 - 3TET H55 130 4.021 -0.176 2.339 - 3TET H56 131 3.706 0.281 1.971 - 3TET H57 132 3.522 0.318 2.128 - 4TET C67 133 3.694 0.062 2.434 - 4TET O7 134 3.589 0.053 2.366 - 4TET C68 135 3.692 0.146 2.554 - 4TET C69 136 3.577 0.156 2.630 - 4TET C70 137 3.570 0.250 2.729 - 4TET C71 138 3.674 0.342 2.756 - 4TET C72 139 3.655 0.448 2.858 - 4TET C73 140 3.743 0.468 2.972 - 4TET C74 141 3.717 0.580 3.055 - 4TET C75 142 3.617 0.671 3.028 - 4TET O8 143 3.616 0.777 3.115 - 4TET C76 144 3.555 0.895 3.061 - 4TET C77 145 3.529 0.637 2.925 - 4TET C78 146 3.546 0.528 2.841 - 4TET C79 147 3.856 0.377 3.010 - 4TET C80 148 3.985 0.436 3.020 - 4TET C81 149 4.100 0.355 3.020 - 4TET C82 150 4.078 0.215 3.018 - 4TET C83 151 3.957 0.151 3.008 - 4TET C84 152 3.846 0.235 3.005 - 4TET C85 153 3.941 -0.001 3.001 - 4TET N4 154 3.911 -0.035 2.866 - 4TET C86 155 3.837 -0.052 3.099 - 4TET C87 156 3.799 0.322 2.694 - 4TET C88 157 3.807 0.224 2.588 - 4TET H58 158 3.490 0.095 2.610 - 4TET H59 159 3.478 0.255 2.785 - 4TET H60 160 3.770 0.603 3.147 - 4TET H61 161 3.451 0.873 3.039 - 4TET H62 162 3.606 0.930 2.970 - 4TET H63 163 3.563 0.975 3.136 - 4TET H64 164 3.449 0.703 2.892 - 4TET H65 165 3.483 0.512 2.754 - 4TET H66 166 4.006 0.543 3.016 - 4TET H67 167 4.201 0.393 3.016 - 4TET H68 168 4.168 0.152 3.016 - 4TET H69 169 3.747 0.194 2.993 - 4TET H70 170 4.035 -0.044 3.037 - 4TET H71 171 3.843 0.022 2.814 - 4TET H72 172 3.853 -0.022 3.204 - 4TET H73 173 3.836 -0.161 3.095 - 4TET H74 174 3.736 -0.019 3.074 - 4TET H75 175 3.884 0.385 2.714 - 4TET H76 176 3.893 0.217 2.523 - 5CAP C89 177 3.482 1.100 1.900 - 5CAP O9 178 3.471 1.140 2.039 - 5CAP H77 179 3.548 1.014 1.885 - 5CAP H78 180 3.517 1.190 1.849 - 5CAP H79 181 3.384 1.072 1.863 - 6CAP C90 182 4.086 -0.380 2.707 - 6CAP C91 183 4.175 -0.251 2.725 - 6CAP C92 184 4.212 -0.193 2.586 - 6CAP C93 185 4.310 -0.289 2.783 - 6CAP O10 186 4.109 -0.163 2.819 - 6CAP C94 187 3.996 -0.104 2.775 - 6CAP O11 188 3.956 -0.083 2.665 - 6CAP H80 189 4.121 -0.450 2.631 - 6CAP H81 190 3.985 -0.355 2.671 - 6CAP H82 191 4.088 -0.434 2.802 - 6CAP H83 192 4.259 -0.271 2.527 - 6CAP H84 193 4.283 -0.109 2.591 - 6CAP H85 194 4.125 -0.159 2.531 - 6CAP H86 195 4.357 -0.372 2.728 - 6CAP H87 196 4.379 -0.204 2.787 - 6CAP H88 197 4.287 -0.321 2.884 - 4.32602 4.32602 4.32602 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 169400.0 - 197 - 1TET C1 1 3.403 1.141 2.205 - 1TET O1 2 3.283 1.147 2.206 - 1TET C2 3 3.475 1.187 2.331 - 1TET C3 4 3.406 1.216 2.447 - 1TET C4 5 3.477 1.258 2.565 - 1TET C5 6 3.615 1.291 2.555 - 1TET C6 7 3.683 1.347 2.675 - 1TET C7 8 3.809 1.307 2.731 - 1TET C8 9 3.857 1.376 2.846 - 1TET C9 10 3.782 1.478 2.905 - 1TET O2 11 3.826 1.553 3.015 - 1TET C10 12 3.966 1.555 3.050 - 1TET C11 13 3.662 1.516 2.848 - 1TET C12 14 3.612 1.458 2.736 - 1TET C13 15 3.884 1.193 2.674 - 1TET C14 16 4.023 1.203 2.662 - 1TET C15 17 4.100 1.090 2.622 - 1TET C16 18 4.033 0.973 2.590 - 1TET C17 19 3.900 0.956 2.614 - 1TET C18 20 3.826 1.066 2.656 - 1TET C19 21 3.837 0.820 2.587 - 1TET N1 22 3.745 0.834 2.479 - 1TET C20 23 3.771 0.769 2.712 - 1TET C21 24 3.678 1.268 2.432 - 1TET C22 25 3.613 1.211 2.323 - 1TET H1 26 3.298 1.209 2.459 - 1TET H2 27 3.415 1.265 2.653 - 1TET H3 28 3.955 1.352 2.887 - 1TET H4 29 4.032 1.578 2.965 - 1TET H5 30 3.997 1.456 3.085 - 1TET H6 31 3.984 1.634 3.123 - 1TET H7 32 3.610 1.599 2.895 - 1TET H8 33 3.523 1.501 2.692 - 1TET H9 34 4.071 1.300 2.676 - 1TET H10 35 4.208 1.097 2.612 - 1TET H11 36 4.098 0.897 2.549 - 1TET H12 37 3.721 1.049 2.669 - 1TET H13 38 3.918 0.757 2.549 - 1TET H14 39 3.647 0.834 2.505 - 1TET H15 40 3.843 0.736 2.786 - 1TET H16 41 3.698 0.691 2.686 - 1TET H17 42 3.716 0.847 2.765 - 1TET H18 43 3.784 1.290 2.426 - 1TET H19 44 3.674 1.180 2.238 - 2TET C23 45 3.760 0.790 2.344 - 2TET O3 46 3.876 0.762 2.308 - 2TET C24 47 3.645 0.772 2.251 - 2TET C25 48 3.519 0.831 2.273 - 2TET C26 49 3.403 0.807 2.199 - 2TET C27 50 3.420 0.726 2.084 - 2TET C28 51 3.306 0.689 2.002 - 2TET C29 52 3.178 0.645 2.052 - 2TET C30 53 3.065 0.635 1.963 - 2TET C31 54 3.082 0.659 1.823 - 2TET O4 55 2.984 0.653 1.729 - 2TET C32 56 2.849 0.607 1.775 - 2TET C33 57 3.204 0.699 1.777 - 2TET C34 58 3.315 0.718 1.861 - 2TET C35 59 3.154 0.615 2.189 - 2TET C36 60 3.039 0.665 2.250 - 2TET C37 61 3.012 0.640 2.382 - 2TET C38 62 3.093 0.564 2.452 - 2TET C39 63 3.206 0.499 2.396 - 2TET C40 64 3.233 0.530 2.264 - 2TET C41 65 3.291 0.409 2.485 - 2TET N2 66 3.415 0.365 2.412 - 2TET C42 67 3.217 0.286 2.530 - 2TET C43 68 3.547 0.685 2.049 - 2TET C44 69 3.664 0.711 2.130 - 2TET H20 70 3.511 0.887 2.367 - 2TET H21 71 3.306 0.843 2.232 - 2TET H22 72 2.967 0.616 2.003 - 2TET H23 73 2.772 0.590 1.700 - 2TET H24 74 2.814 0.690 1.838 - 2TET H25 75 2.851 0.515 1.833 - 2TET H26 76 3.216 0.732 1.675 - 2TET H27 77 3.409 0.761 1.826 - 2TET H28 78 2.970 0.734 2.201 - 2TET H29 79 2.927 0.688 2.429 - 2TET H30 80 3.074 0.550 2.558 - 2TET H31 81 3.312 0.473 2.214 - 2TET H32 82 3.322 0.455 2.580 - 2TET H33 83 3.416 0.267 2.383 - 2TET H34 84 3.275 0.220 2.596 - 2TET H35 85 3.186 0.232 2.441 - 2TET H36 86 3.122 0.315 2.574 - 2TET H37 87 3.574 0.625 1.962 - 2TET H38 88 3.759 0.669 2.103 - 3TET C45 89 3.522 0.446 2.401 - 3TET O5 90 3.527 0.548 2.465 - 3TET C46 91 3.631 0.406 2.311 - 3TET C47 92 3.756 0.443 2.348 - 3TET C48 93 3.863 0.415 2.253 - 3TET C49 94 3.838 0.348 2.133 - 3TET C50 95 3.945 0.323 2.035 - 3TET C51 96 3.964 0.195 1.972 - 3TET C52 97 4.075 0.184 1.887 - 3TET C53 98 4.161 0.284 1.850 - 3TET O6 99 4.270 0.284 1.766 - 3TET C54 100 4.280 0.180 1.668 - 3TET C55 101 4.143 0.401 1.921 - 3TET C56 102 4.037 0.424 2.012 - 3TET C57 103 3.886 0.076 1.995 - 3TET C58 104 3.834 0.003 1.881 - 3TET C59 105 3.763 -0.115 1.902 - 3TET C60 106 3.744 -0.167 2.031 - 3TET C61 107 3.796 -0.101 2.142 - 3TET C62 108 3.870 0.016 2.124 - 3TET C63 109 3.774 -0.166 2.277 - 3TET N3 110 3.778 -0.076 2.395 - 3TET C64 111 3.880 -0.274 2.293 - 3TET C65 112 3.708 0.306 2.107 - 3TET C66 113 3.606 0.333 2.196 - 3TET H39 114 3.773 0.503 2.436 - 3TET H40 115 3.966 0.439 2.277 - 3TET H41 116 4.088 0.085 1.844 - 3TET H42 117 4.376 0.189 1.616 - 3TET H43 118 4.208 0.191 1.587 - 3TET H44 119 4.270 0.081 1.714 - 3TET H45 120 4.221 0.475 1.907 - 3TET H46 121 4.022 0.520 2.062 - 3TET H47 122 3.842 0.036 1.777 - 3TET H48 123 3.719 -0.170 1.819 - 3TET H49 124 3.686 -0.258 2.048 - 3TET H50 125 3.909 0.064 2.214 - 3TET H51 126 3.677 -0.218 2.274 - 3TET H52 127 3.856 -0.088 2.460 - 3TET H53 128 3.886 -0.317 2.393 - 3TET H54 129 3.982 -0.244 2.267 - 3TET H55 130 3.860 -0.361 2.229 - 3TET H56 131 3.682 0.240 2.025 - 3TET H57 132 3.504 0.299 2.180 - 4TET C67 133 3.670 -0.003 2.426 - 4TET O7 134 3.562 -0.033 2.371 - 4TET C68 135 3.676 0.095 2.536 - 4TET C69 136 3.551 0.127 2.603 - 4TET C70 137 3.560 0.222 2.702 - 4TET C71 138 3.681 0.292 2.732 - 4TET C72 139 3.680 0.398 2.829 - 4TET C73 140 3.781 0.410 2.935 - 4TET C74 141 3.775 0.524 3.014 - 4TET C75 142 3.674 0.620 3.012 - 4TET O8 143 3.681 0.728 3.094 - 4TET C76 144 3.569 0.744 3.186 - 4TET C77 145 3.565 0.595 2.929 - 4TET C78 146 3.574 0.489 2.833 - 4TET C79 147 3.900 0.318 2.958 - 4TET C80 148 4.034 0.368 2.971 - 4TET C81 149 4.147 0.288 2.986 - 4TET C82 150 4.126 0.153 2.995 - 4TET C83 151 3.996 0.094 2.984 - 4TET C84 152 3.885 0.177 2.967 - 4TET C85 153 3.978 -0.052 2.986 - 4TET N4 154 3.922 -0.090 2.853 - 4TET C86 155 3.886 -0.091 3.106 - 4TET C87 156 3.797 0.250 2.667 - 4TET C88 157 3.795 0.155 2.565 - 4TET H58 158 3.460 0.070 2.590 - 4TET H59 159 3.469 0.239 2.760 - 4TET H60 160 3.853 0.542 3.087 - 4TET H61 161 3.550 0.645 3.228 - 4TET H62 162 3.481 0.785 3.135 - 4TET H63 163 3.601 0.807 3.269 - 4TET H64 164 3.478 0.660 2.933 - 4TET H65 165 3.502 0.475 2.753 - 4TET H66 166 4.055 0.474 2.952 - 4TET H67 167 4.245 0.332 2.994 - 4TET H68 168 4.216 0.092 2.997 - 4TET H69 169 3.785 0.136 2.960 - 4TET H70 170 4.068 -0.110 3.010 - 4TET H71 171 3.822 -0.076 2.837 - 4TET H72 172 3.781 -0.066 3.084 - 4TET H73 173 3.916 -0.026 3.188 - 4TET H74 174 3.895 -0.196 3.134 - 4TET H75 175 3.890 0.303 2.684 - 4TET H76 176 3.885 0.135 2.507 - 5CAP C89 177 3.407 1.096 1.969 - 5CAP O9 178 3.478 1.109 2.091 - 5CAP H77 179 3.335 1.013 1.974 - 5CAP H78 180 3.470 1.073 1.882 - 5CAP H79 181 3.358 1.192 1.954 - 6CAP C90 182 4.229 -0.234 2.566 - 6CAP C91 183 4.225 -0.104 2.651 - 6CAP C92 184 4.197 0.010 2.558 - 6CAP C93 185 4.367 -0.096 2.717 - 6CAP O10 186 4.134 -0.112 2.757 - 6CAP C94 187 4.000 -0.101 2.742 - 6CAP O11 188 3.937 -0.113 2.639 - 6CAP H80 189 4.139 -0.235 2.504 - 6CAP H81 190 4.234 -0.321 2.631 - 6CAP H82 191 4.314 -0.233 2.497 - 6CAP H83 192 4.099 0.001 2.513 - 6CAP H84 193 4.279 0.013 2.484 - 6CAP H85 194 4.201 0.102 2.616 - 6CAP H86 195 4.381 -0.167 2.799 - 6CAP H87 196 4.445 -0.109 2.640 - 6CAP H88 197 4.383 0.004 2.758 - 4.33386 4.33386 4.33386 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 171200.0 - 197 - 1TET C1 1 3.195 1.128 2.287 - 1TET O1 2 3.102 1.110 2.364 - 1TET C2 3 3.323 1.164 2.347 - 1TET C3 4 3.339 1.190 2.488 - 1TET C4 5 3.459 1.232 2.540 - 1TET C5 6 3.573 1.260 2.459 - 1TET C6 7 3.692 1.331 2.506 - 1TET C7 8 3.825 1.309 2.457 - 1TET C8 9 3.927 1.401 2.495 - 1TET C9 10 3.900 1.497 2.594 - 1TET O2 11 3.995 1.589 2.632 - 1TET C10 12 3.982 1.675 2.747 - 1TET C11 13 3.770 1.515 2.644 - 1TET C12 14 3.672 1.430 2.600 - 1TET C13 15 3.871 1.211 2.365 - 1TET C14 16 3.940 1.244 2.248 - 1TET C15 17 3.973 1.147 2.157 - 1TET C16 18 3.961 1.013 2.192 - 1TET C17 19 3.902 0.977 2.310 - 1TET C18 20 3.854 1.076 2.394 - 1TET C19 21 3.881 0.833 2.345 - 1TET N1 22 3.747 0.797 2.314 - 1TET C20 23 3.911 0.796 2.495 - 1TET C21 24 3.563 1.228 2.320 - 1TET C22 25 3.439 1.183 2.267 - 1TET H1 26 3.258 1.170 2.558 - 1TET H2 27 3.461 1.256 2.646 - 1TET H3 28 4.030 1.399 2.461 - 1TET H4 29 3.929 1.634 2.833 - 1TET H5 30 3.937 1.772 2.724 - 1TET H6 31 4.078 1.704 2.789 - 1TET H7 32 3.749 1.579 2.729 - 1TET H8 33 3.574 1.443 2.643 - 1TET H9 34 3.946 1.349 2.218 - 1TET H10 35 4.003 1.179 2.057 - 1TET H11 36 3.983 0.935 2.121 - 1TET H12 37 3.798 1.041 2.480 - 1TET H13 38 3.939 0.759 2.289 - 1TET H14 39 3.673 0.815 2.382 - 1TET H15 40 3.866 0.701 2.522 - 1TET H16 41 3.863 0.863 2.567 - 1TET H17 42 4.019 0.786 2.512 - 1TET H18 43 3.642 1.249 2.249 - 1TET H19 44 3.427 1.166 2.160 - 2TET C23 45 3.702 0.752 2.190 - 2TET O3 46 3.780 0.738 2.098 - 2TET C24 47 3.560 0.737 2.168 - 2TET C25 48 3.465 0.778 2.263 - 2TET C26 49 3.326 0.771 2.238 - 2TET C27 50 3.281 0.725 2.112 - 2TET C28 51 3.139 0.716 2.081 - 2TET C29 52 3.039 0.674 2.172 - 2TET C30 53 2.902 0.671 2.131 - 2TET C31 54 2.863 0.727 2.009 - 2TET O4 55 2.729 0.721 1.978 - 2TET C32 56 2.669 0.805 1.881 - 2TET C33 57 2.961 0.781 1.924 - 2TET C34 58 3.095 0.765 1.954 - 2TET C35 59 3.063 0.618 2.302 - 2TET C36 60 3.005 0.680 2.419 - 2TET C37 61 3.033 0.625 2.545 - 2TET C38 62 3.116 0.511 2.554 - 2TET C39 63 3.174 0.454 2.442 - 2TET C40 64 3.145 0.503 2.318 - 2TET C41 65 3.270 0.342 2.464 - 2TET N2 66 3.384 0.366 2.380 - 2TET C42 67 3.188 0.215 2.425 - 2TET C43 68 3.369 0.686 2.017 - 2TET C44 69 3.507 0.686 2.045 - 2TET H20 70 3.504 0.810 2.359 - 2TET H21 71 3.251 0.807 2.308 - 2TET H22 72 2.821 0.650 2.200 - 2TET H23 73 2.566 0.770 1.867 - 2TET H24 74 2.724 0.794 1.787 - 2TET H25 75 2.660 0.909 1.909 - 2TET H26 76 2.927 0.819 1.827 - 2TET H27 77 3.169 0.800 1.882 - 2TET H28 78 2.940 0.767 2.414 - 2TET H29 79 2.996 0.670 2.636 - 2TET H30 80 3.146 0.483 2.655 - 2TET H31 81 3.183 0.452 2.230 - 2TET H32 82 3.300 0.327 2.567 - 2TET H33 83 3.410 0.283 2.326 - 2TET H34 84 3.255 0.130 2.429 - 2TET H35 85 3.162 0.226 2.320 - 2TET H36 86 3.106 0.202 2.496 - 2TET H37 87 3.331 0.646 1.923 - 2TET H38 88 3.573 0.641 1.971 - 3TET C45 89 3.492 0.438 2.429 - 3TET O5 90 3.473 0.498 2.536 - 3TET C46 91 3.632 0.438 2.369 - 3TET C47 92 3.744 0.468 2.449 - 3TET C48 93 3.868 0.442 2.399 - 3TET C49 94 3.891 0.410 2.263 - 3TET C50 95 4.033 0.393 2.212 - 3TET C51 96 4.073 0.291 2.119 - 3TET C52 97 4.210 0.302 2.070 - 3TET C53 98 4.291 0.407 2.101 - 3TET O6 99 4.419 0.421 2.047 - 3TET C54 100 4.473 0.320 1.963 - 3TET C55 101 4.249 0.502 2.194 - 3TET C56 102 4.121 0.495 2.249 - 3TET C57 103 3.989 0.175 2.077 - 3TET C58 104 3.941 0.154 1.951 - 3TET C59 105 3.845 0.053 1.924 - 3TET C60 106 3.802 -0.023 2.029 - 3TET C61 107 3.854 -0.008 2.156 - 3TET C62 108 3.951 0.089 2.179 - 3TET C63 109 3.787 -0.080 2.266 - 3TET N3 110 3.791 -0.005 2.389 - 3TET C64 111 3.863 -0.210 2.282 - 3TET C65 112 3.778 0.387 2.181 - 3TET C66 113 3.649 0.391 2.237 - 3TET H39 114 3.729 0.494 2.554 - 3TET H40 115 3.960 0.461 2.454 - 3TET H41 116 4.241 0.223 2.002 - 3TET H42 117 4.580 0.342 1.956 - 3TET H43 118 4.418 0.329 1.868 - 3TET H44 119 4.477 0.219 2.002 - 3TET H45 120 4.312 0.585 2.228 - 3TET H46 121 4.077 0.572 2.311 - 3TET H47 122 3.983 0.216 1.872 - 3TET H48 123 3.803 0.048 1.824 - 3TET H49 124 3.719 -0.092 2.012 - 3TET H50 125 3.980 0.123 2.278 - 3TET H51 126 3.685 -0.110 2.236 - 3TET H52 127 3.870 -0.031 2.448 - 3TET H53 128 3.970 -0.193 2.294 - 3TET H54 129 3.850 -0.267 2.190 - 3TET H55 130 3.821 -0.264 2.368 - 3TET H56 131 3.796 0.369 2.075 - 3TET H57 132 3.562 0.361 2.180 - 4TET C67 133 3.691 0.069 2.448 - 4TET O7 134 3.578 0.061 2.402 - 4TET C68 135 3.721 0.151 2.571 - 4TET C69 136 3.613 0.182 2.659 - 4TET C70 137 3.640 0.260 2.777 - 4TET C71 138 3.777 0.293 2.800 - 4TET C72 139 3.816 0.373 2.917 - 4TET C73 140 3.922 0.338 3.007 - 4TET C74 141 3.967 0.435 3.100 - 4TET C75 142 3.907 0.561 3.116 - 4TET O8 143 3.949 0.662 3.211 - 4TET C76 144 4.035 0.620 3.318 - 4TET C77 145 3.802 0.594 3.030 - 4TET C78 146 3.751 0.498 2.935 - 4TET C79 147 3.986 0.201 3.010 - 4TET C80 148 4.121 0.188 3.052 - 4TET C81 149 4.184 0.063 3.058 - 4TET C82 150 4.103 -0.052 3.034 - 4TET C83 151 3.968 -0.045 2.995 - 4TET C84 152 3.911 0.083 2.978 - 4TET C85 153 3.895 -0.168 2.956 - 4TET N4 154 3.878 -0.167 2.813 - 4TET C86 155 3.753 -0.171 3.024 - 4TET C87 156 3.874 0.259 2.711 - 4TET C88 157 3.852 0.189 2.600 - 4TET H58 158 3.514 0.151 2.626 - 4TET H59 159 3.556 0.281 2.843 - 4TET H60 160 4.048 0.414 3.170 - 4TET H61 161 4.004 0.527 3.366 - 4TET H62 162 4.030 0.697 3.395 - 4TET H63 163 4.140 0.610 3.285 - 4TET H64 164 3.750 0.689 3.031 - 4TET H65 165 3.674 0.534 2.867 - 4TET H66 166 4.182 0.276 3.069 - 4TET H67 167 4.289 0.061 3.085 - 4TET H68 168 4.150 -0.148 3.054 - 4TET H69 169 3.812 0.075 2.936 - 4TET H70 170 3.947 -0.260 2.987 - 4TET H71 171 3.796 -0.112 2.784 - 4TET H72 172 3.766 -0.142 3.128 - 4TET H73 173 3.707 -0.270 3.018 - 4TET H74 174 3.688 -0.099 2.972 - 4TET H75 175 3.971 0.306 2.726 - 4TET H76 176 3.936 0.165 2.535 - 5CAP C89 177 3.070 1.091 2.092 - 5CAP O9 178 3.191 1.120 2.152 - 5CAP H77 179 2.994 1.168 2.104 - 5CAP H78 180 3.042 0.993 2.134 - 5CAP H79 181 3.078 1.069 1.985 - 6CAP C90 182 4.142 -0.275 2.505 - 6CAP C91 183 4.197 -0.255 2.650 - 6CAP C92 184 4.278 -0.128 2.655 - 6CAP C93 185 4.276 -0.373 2.702 - 6CAP O10 186 4.089 -0.244 2.746 - 6CAP C94 187 3.979 -0.172 2.721 - 6CAP O11 188 3.946 -0.112 2.621 - 6CAP H80 189 4.220 -0.328 2.449 - 6CAP H81 190 4.126 -0.177 2.461 - 6CAP H82 191 4.055 -0.340 2.512 - 6CAP H83 192 4.219 -0.036 2.638 - 6CAP H84 193 4.360 -0.122 2.584 - 6CAP H85 194 4.317 -0.122 2.757 - 6CAP H86 195 4.211 -0.461 2.708 - 6CAP H87 196 4.361 -0.395 2.636 - 6CAP H88 197 4.313 -0.347 2.801 - 4.33090 4.33090 4.33090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172600.0 - 197 - 1TET C1 1 3.546 1.088 2.041 - 1TET O1 2 3.434 1.054 2.000 - 1TET C2 3 3.550 1.153 2.177 - 1TET C3 4 3.439 1.153 2.261 - 1TET C4 5 3.446 1.214 2.388 - 1TET C5 6 3.569 1.272 2.436 - 1TET C6 7 3.570 1.333 2.568 - 1TET C7 8 3.681 1.318 2.654 - 1TET C8 9 3.684 1.371 2.785 - 1TET C9 10 3.584 1.461 2.826 - 1TET O2 11 3.582 1.521 2.945 - 1TET C10 12 3.715 1.553 3.003 - 1TET C11 13 3.475 1.474 2.742 - 1TET C12 14 3.472 1.414 2.615 - 1TET C13 15 3.801 1.235 2.618 - 1TET C14 16 3.929 1.291 2.592 - 1TET C15 17 4.029 1.202 2.549 - 1TET C16 18 4.005 1.066 2.528 - 1TET C17 19 3.875 1.012 2.545 - 1TET C18 20 3.779 1.093 2.594 - 1TET C19 21 3.846 0.861 2.523 - 1TET N1 22 3.725 0.835 2.452 - 1TET C20 23 3.824 0.805 2.666 - 1TET C21 24 3.681 1.271 2.350 - 1TET C22 25 3.672 1.212 2.223 - 1TET H1 26 3.343 1.113 2.235 - 1TET H2 27 3.359 1.227 2.452 - 1TET H3 28 3.765 1.345 2.852 - 1TET H4 29 3.748 1.463 3.055 - 1TET H5 30 3.707 1.639 3.071 - 1TET H6 31 3.778 1.586 2.920 - 1TET H7 32 3.392 1.535 2.777 - 1TET H8 33 3.381 1.434 2.558 - 1TET H9 34 3.949 1.396 2.614 - 1TET H10 35 4.127 1.237 2.519 - 1TET H11 36 4.082 0.998 2.493 - 1TET H12 37 3.681 1.053 2.618 - 1TET H13 38 3.929 0.816 2.469 - 1TET H14 39 3.644 0.803 2.504 - 1TET H15 40 3.901 0.838 2.736 - 1TET H16 41 3.829 0.697 2.660 - 1TET H17 42 3.728 0.837 2.707 - 1TET H18 43 3.777 1.319 2.371 - 1TET H19 44 3.759 1.195 2.161 - 2TET C23 45 3.711 0.835 2.315 - 2TET O3 46 3.808 0.859 2.245 - 2TET C24 47 3.586 0.798 2.250 - 2TET C25 48 3.461 0.829 2.305 - 2TET C26 49 3.343 0.792 2.238 - 2TET C27 50 3.345 0.735 2.108 - 2TET C28 51 3.223 0.717 2.031 - 2TET C29 52 3.108 0.650 2.081 - 2TET C30 53 3.003 0.617 1.996 - 2TET C31 54 3.008 0.653 1.862 - 2TET O4 55 2.907 0.609 1.788 - 2TET C32 56 2.897 0.646 1.648 - 2TET C33 57 3.124 0.722 1.812 - 2TET C34 58 3.227 0.750 1.899 - 2TET C35 59 3.097 0.603 2.221 - 2TET C36 60 2.997 0.660 2.303 - 2TET C37 61 2.990 0.622 2.441 - 2TET C38 62 3.075 0.526 2.489 - 2TET C39 63 3.166 0.464 2.408 - 2TET C40 64 3.170 0.501 2.274 - 2TET C41 65 3.259 0.366 2.467 - 2TET N2 66 3.392 0.368 2.407 - 2TET C42 67 3.197 0.223 2.444 - 2TET C43 68 3.475 0.698 2.062 - 2TET C44 69 3.595 0.727 2.131 - 2TET H20 70 3.464 0.877 2.403 - 2TET H21 71 3.248 0.810 2.287 - 2TET H22 72 2.921 0.554 2.029 - 2TET H23 73 2.843 0.741 1.636 - 2TET H24 74 2.847 0.565 1.595 - 2TET H25 75 2.999 0.657 1.611 - 2TET H26 76 3.140 0.753 1.709 - 2TET H27 77 3.311 0.801 1.852 - 2TET H28 78 2.932 0.739 2.270 - 2TET H29 79 2.919 0.670 2.507 - 2TET H30 80 3.070 0.505 2.596 - 2TET H31 81 3.237 0.446 2.209 - 2TET H32 82 3.277 0.378 2.574 - 2TET H33 83 3.425 0.282 2.362 - 2TET H34 84 3.274 0.146 2.453 - 2TET H35 85 3.152 0.213 2.344 - 2TET H36 86 3.123 0.208 2.523 - 2TET H37 87 3.471 0.647 1.966 - 2TET H38 88 3.688 0.693 2.088 - 3TET C45 89 3.490 0.462 2.433 - 3TET O5 90 3.471 0.566 2.501 - 3TET C46 91 3.622 0.443 2.363 - 3TET C47 92 3.741 0.486 2.426 - 3TET C48 93 3.867 0.475 2.358 - 3TET C49 94 3.874 0.415 2.228 - 3TET C50 95 4.003 0.410 2.154 - 3TET C51 96 4.047 0.304 2.074 - 3TET C52 97 4.176 0.300 2.013 - 3TET C53 98 4.259 0.414 2.028 - 3TET O6 99 4.370 0.439 1.949 - 3TET C54 100 4.414 0.331 1.870 - 3TET C55 101 4.213 0.521 2.105 - 3TET C56 102 4.094 0.518 2.173 - 3TET C57 103 3.967 0.183 2.050 - 3TET C58 104 3.937 0.142 1.918 - 3TET C59 105 3.865 0.020 1.900 - 3TET C60 106 3.832 -0.063 2.007 - 3TET C61 107 3.867 -0.025 2.141 - 3TET C62 108 3.936 0.097 2.160 - 3TET C63 109 3.817 -0.109 2.260 - 3TET N3 110 3.806 -0.035 2.390 - 3TET C64 111 3.907 -0.229 2.275 - 3TET C65 112 3.749 0.383 2.165 - 3TET C66 113 3.627 0.397 2.230 - 3TET H39 114 3.743 0.521 2.529 - 3TET H40 115 3.954 0.516 2.408 - 3TET H41 116 4.191 0.209 1.955 - 3TET H42 117 4.346 0.300 1.790 - 3TET H43 118 4.431 0.240 1.930 - 3TET H44 119 4.510 0.354 1.822 - 3TET H45 120 4.271 0.611 2.121 - 3TET H46 121 4.068 0.604 2.234 - 3TET H47 122 3.963 0.208 1.836 - 3TET H48 123 3.844 -0.013 1.799 - 3TET H49 124 3.775 -0.155 1.990 - 3TET H50 125 3.955 0.138 2.259 - 3TET H51 126 3.719 -0.150 2.233 - 3TET H52 127 3.885 -0.044 2.454 - 3TET H53 128 3.890 -0.278 2.371 - 3TET H54 129 4.011 -0.196 2.275 - 3TET H55 130 3.898 -0.303 2.195 - 3TET H56 131 3.741 0.338 2.067 - 3TET H57 132 3.538 0.372 2.175 - 4TET C67 133 3.699 0.049 2.424 - 4TET O7 134 3.588 0.040 2.368 - 4TET C68 135 3.719 0.137 2.540 - 4TET C69 136 3.609 0.177 2.616 - 4TET C70 137 3.626 0.268 2.724 - 4TET C71 138 3.752 0.325 2.760 - 4TET C72 139 3.761 0.416 2.876 - 4TET C73 140 3.854 0.402 2.986 - 4TET C74 141 3.848 0.491 3.094 - 4TET C75 142 3.774 0.609 3.088 - 4TET O8 143 3.783 0.683 3.205 - 4TET C76 144 3.708 0.807 3.209 - 4TET C77 145 3.694 0.631 2.973 - 4TET C78 146 3.677 0.529 2.870 - 4TET C79 147 3.943 0.284 2.998 - 4TET C80 148 4.072 0.290 3.041 - 4TET C81 149 4.143 0.171 3.062 - 4TET C82 150 4.080 0.046 3.041 - 4TET C83 151 3.954 0.031 2.993 - 4TET C84 152 3.880 0.155 2.983 - 4TET C85 153 3.906 -0.105 2.949 - 4TET N4 154 3.889 -0.099 2.803 - 4TET C86 155 3.766 -0.132 3.014 - 4TET C87 156 3.860 0.277 2.686 - 4TET C88 157 3.849 0.185 2.586 - 4TET H58 158 3.513 0.137 2.587 - 4TET H59 159 3.541 0.292 2.787 - 4TET H60 160 3.907 0.461 3.181 - 4TET H61 161 3.603 0.793 3.181 - 4TET H62 162 3.750 0.875 3.134 - 4TET H63 163 3.713 0.849 3.310 - 4TET H64 164 3.625 0.714 2.967 - 4TET H65 165 3.605 0.539 2.790 - 4TET H66 166 4.116 0.385 3.069 - 4TET H67 167 4.241 0.184 3.107 - 4TET H68 168 4.141 -0.044 3.038 - 4TET H69 169 3.776 0.157 2.953 - 4TET H70 170 3.975 -0.187 2.974 - 4TET H71 171 3.859 -0.008 2.768 - 4TET H72 172 3.770 -0.135 3.122 - 4TET H73 173 3.731 -0.227 2.973 - 4TET H74 174 3.703 -0.049 2.979 - 4TET H75 175 3.960 0.300 2.722 - 4TET H76 176 3.943 0.158 2.537 - 5CAP C89 177 3.656 0.980 1.858 - 5CAP O9 178 3.661 1.071 1.971 - 5CAP H77 179 3.611 0.888 1.897 - 5CAP H78 180 3.760 0.965 1.824 - 5CAP H79 181 3.593 1.016 1.777 - 6CAP C90 182 4.090 -0.416 2.609 - 6CAP C91 183 4.170 -0.320 2.703 - 6CAP C92 184 4.270 -0.223 2.626 - 6CAP C93 185 4.263 -0.399 2.789 - 6CAP O10 186 4.079 -0.244 2.786 - 6CAP C94 187 3.982 -0.162 2.728 - 6CAP O11 188 3.968 -0.137 2.606 - 6CAP H80 189 4.027 -0.363 2.538 - 6CAP H81 190 4.019 -0.478 2.666 - 6CAP H82 191 4.160 -0.480 2.556 - 6CAP H83 192 4.219 -0.148 2.563 - 6CAP H84 193 4.326 -0.276 2.548 - 6CAP H85 194 4.333 -0.169 2.696 - 6CAP H86 195 4.316 -0.330 2.854 - 6CAP H87 196 4.205 -0.464 2.856 - 6CAP H88 197 4.335 -0.461 2.735 - 4.33281 4.33281 4.33281 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172800.0 - 197 - 1TET C1 1 3.550 1.048 2.066 - 1TET O1 2 3.434 1.014 2.035 - 1TET C2 3 3.576 1.113 2.195 - 1TET C3 4 3.475 1.145 2.283 - 1TET C4 5 3.499 1.213 2.403 - 1TET C5 6 3.633 1.242 2.442 - 1TET C6 7 3.659 1.313 2.565 - 1TET C7 8 3.769 1.275 2.651 - 1TET C8 9 3.790 1.363 2.762 - 1TET C9 10 3.726 1.482 2.774 - 1TET O2 11 3.757 1.573 2.873 - 1TET C10 12 3.896 1.607 2.899 - 1TET C11 13 3.621 1.515 2.691 - 1TET C12 14 3.586 1.428 2.587 - 1TET C13 15 3.850 1.148 2.652 - 1TET C14 16 3.991 1.159 2.668 - 1TET C15 17 4.076 1.046 2.656 - 1TET C16 18 4.019 0.920 2.633 - 1TET C17 19 3.878 0.901 2.623 - 1TET C18 20 3.797 1.021 2.632 - 1TET C19 21 3.825 0.765 2.606 - 1TET N1 22 3.713 0.773 2.507 - 1TET C20 23 3.784 0.706 2.735 - 1TET C21 24 3.737 1.211 2.352 - 1TET C22 25 3.709 1.144 2.237 - 1TET H1 26 3.375 1.127 2.246 - 1TET H2 27 3.408 1.236 2.456 - 1TET H3 28 3.860 1.321 2.835 - 1TET H4 29 3.933 1.658 2.810 - 1TET H5 30 3.959 1.519 2.915 - 1TET H6 31 3.900 1.669 2.988 - 1TET H7 32 3.565 1.606 2.709 - 1TET H8 33 3.509 1.461 2.517 - 1TET H9 34 4.036 1.258 2.680 - 1TET H10 35 4.184 1.052 2.658 - 1TET H11 36 4.086 0.834 2.639 - 1TET H12 37 3.689 1.018 2.618 - 1TET H13 38 3.897 0.697 2.559 - 1TET H14 39 3.621 0.745 2.542 - 1TET H15 40 3.745 0.607 2.707 - 1TET H16 41 3.703 0.764 2.780 - 1TET H17 42 3.872 0.689 2.799 - 1TET H18 43 3.837 1.243 2.379 - 1TET H19 44 3.794 1.121 2.175 - 2TET C23 45 3.719 0.775 2.369 - 2TET O3 46 3.831 0.784 2.328 - 2TET C24 47 3.601 0.751 2.284 - 2TET C25 48 3.481 0.801 2.327 - 2TET C26 49 3.368 0.773 2.254 - 2TET C27 50 3.371 0.708 2.133 - 2TET C28 51 3.249 0.690 2.059 - 2TET C29 52 3.135 0.630 2.110 - 2TET C30 53 3.025 0.621 2.022 - 2TET C31 54 3.021 0.672 1.896 - 2TET O4 55 2.901 0.652 1.824 - 2TET C32 56 2.906 0.704 1.695 - 2TET C33 57 3.138 0.728 1.844 - 2TET C34 58 3.253 0.737 1.926 - 2TET C35 59 3.116 0.578 2.243 - 2TET C36 60 2.997 0.608 2.319 - 2TET C37 61 2.975 0.543 2.441 - 2TET C38 62 3.073 0.465 2.493 - 2TET C39 63 3.194 0.432 2.424 - 2TET C40 64 3.205 0.487 2.295 - 2TET C41 65 3.295 0.334 2.478 - 2TET N2 66 3.414 0.320 2.401 - 2TET C42 67 3.217 0.198 2.496 - 2TET C43 68 3.493 0.665 2.080 - 2TET C44 69 3.608 0.688 2.161 - 2TET H20 70 3.472 0.863 2.415 - 2TET H21 71 3.275 0.821 2.283 - 2TET H22 72 2.939 0.567 2.060 - 2TET H23 73 2.996 0.659 1.650 - 2TET H24 74 2.905 0.813 1.697 - 2TET H25 75 2.815 0.673 1.645 - 2TET H26 76 3.147 0.767 1.743 - 2TET H27 77 3.345 0.780 1.887 - 2TET H28 78 2.925 0.683 2.286 - 2TET H29 79 2.885 0.569 2.497 - 2TET H30 80 3.047 0.411 2.584 - 2TET H31 81 3.293 0.460 2.237 - 2TET H32 82 3.314 0.364 2.581 - 2TET H33 83 3.436 0.237 2.344 - 2TET H34 84 3.268 0.125 2.560 - 2TET H35 85 3.192 0.157 2.398 - 2TET H36 86 3.122 0.214 2.549 - 2TET H37 87 3.502 0.620 1.982 - 2TET H38 88 3.700 0.643 2.124 - 3TET C45 89 3.515 0.413 2.412 - 3TET O5 90 3.513 0.513 2.488 - 3TET C46 91 3.626 0.403 2.319 - 3TET C47 92 3.754 0.447 2.358 - 3TET C48 93 3.867 0.442 2.282 - 3TET C49 94 3.849 0.394 2.148 - 3TET C50 95 3.960 0.391 2.060 - 3TET C51 96 3.997 0.279 1.982 - 3TET C52 97 4.108 0.285 1.892 - 3TET C53 98 4.187 0.403 1.879 - 3TET O6 99 4.291 0.410 1.794 - 3TET C54 100 4.392 0.507 1.816 - 3TET C55 101 4.149 0.510 1.960 - 3TET C56 102 4.040 0.508 2.044 - 3TET C57 103 3.934 0.151 1.995 - 3TET C58 104 3.883 0.085 1.884 - 3TET C59 105 3.823 -0.037 1.895 - 3TET C60 106 3.803 -0.093 2.024 - 3TET C61 107 3.854 -0.031 2.141 - 3TET C62 108 3.915 0.094 2.125 - 3TET C63 109 3.835 -0.094 2.280 - 3TET N3 110 3.806 0.008 2.381 - 3TET C64 111 3.961 -0.173 2.314 - 3TET C65 112 3.723 0.366 2.096 - 3TET C66 113 3.615 0.359 2.184 - 3TET H39 114 3.772 0.477 2.460 - 3TET H40 115 3.959 0.478 2.326 - 3TET H41 116 4.134 0.198 1.834 - 3TET H42 117 4.351 0.607 1.794 - 3TET H43 118 4.477 0.492 1.749 - 3TET H44 119 4.436 0.514 1.917 - 3TET H45 120 4.208 0.602 1.963 - 3TET H46 121 4.012 0.594 2.103 - 3TET H47 122 3.876 0.126 1.784 - 3TET H48 123 3.786 -0.093 1.810 - 3TET H49 124 3.736 -0.176 2.045 - 3TET H50 125 3.950 0.147 2.213 - 3TET H51 126 3.754 -0.167 2.279 - 3TET H52 127 3.879 0.068 2.418 - 3TET H53 128 4.047 -0.111 2.340 - 3TET H54 129 3.993 -0.239 2.232 - 3TET H55 130 3.939 -0.240 2.399 - 3TET H56 131 3.710 0.339 1.992 - 3TET H57 132 3.522 0.328 2.135 - 4TET C67 133 3.686 0.039 2.443 - 4TET O7 134 3.584 -0.007 2.401 - 4TET C68 135 3.677 0.125 2.561 - 4TET C69 136 3.558 0.142 2.635 - 4TET C70 137 3.553 0.228 2.751 - 4TET C71 138 3.656 0.310 2.782 - 4TET C72 139 3.642 0.410 2.894 - 4TET C73 140 3.737 0.427 2.999 - 4TET C74 141 3.711 0.526 3.093 - 4TET C75 142 3.598 0.608 3.091 - 4TET O8 143 3.577 0.715 3.179 - 4TET C76 144 3.528 0.836 3.119 - 4TET C77 145 3.504 0.585 2.991 - 4TET C78 146 3.525 0.486 2.891 - 4TET C79 147 3.847 0.339 3.015 - 4TET C80 148 3.975 0.395 3.047 - 4TET C81 149 4.085 0.304 3.065 - 4TET C82 150 4.066 0.167 3.033 - 4TET C83 151 3.944 0.114 3.002 - 4TET C84 152 3.837 0.200 2.994 - 4TET C85 153 3.942 -0.036 2.970 - 4TET N4 154 3.926 -0.035 2.824 - 4TET C86 155 3.822 -0.107 3.030 - 4TET C87 156 3.771 0.306 2.702 - 4TET C88 157 3.788 0.212 2.599 - 4TET H58 158 3.472 0.079 2.612 - 4TET H59 159 3.462 0.216 2.809 - 4TET H60 160 3.779 0.546 3.176 - 4TET H61 161 3.420 0.825 3.105 - 4TET H62 162 3.574 0.848 3.020 - 4TET H63 163 3.550 0.928 3.174 - 4TET H64 164 3.416 0.648 2.975 - 4TET H65 165 3.459 0.473 2.806 - 4TET H66 166 3.985 0.504 3.055 - 4TET H67 167 4.182 0.344 3.092 - 4TET H68 168 4.156 0.106 3.025 - 4TET H69 169 3.738 0.158 2.980 - 4TET H70 170 4.031 -0.088 3.007 - 4TET H71 171 3.877 0.043 2.780 - 4TET H72 172 3.813 -0.106 3.139 - 4TET H73 173 3.828 -0.213 3.004 - 4TET H74 174 3.731 -0.053 2.998 - 4TET H75 175 3.851 0.370 2.738 - 4TET H76 176 3.887 0.207 2.555 - 5CAP C89 177 3.632 0.954 1.863 - 5CAP O9 178 3.657 1.020 1.988 - 5CAP H77 179 3.555 0.877 1.855 - 5CAP H78 180 3.720 0.897 1.834 - 5CAP H79 181 3.620 1.031 1.786 - 6CAP C90 182 4.157 -0.332 2.608 - 6CAP C91 183 4.222 -0.228 2.707 - 6CAP C92 184 4.299 -0.126 2.625 - 6CAP C93 185 4.316 -0.305 2.804 - 6CAP O10 186 4.126 -0.164 2.797 - 6CAP C94 187 4.029 -0.084 2.751 - 6CAP O11 188 4.022 -0.038 2.635 - 6CAP H80 189 4.095 -0.285 2.532 - 6CAP H81 190 4.096 -0.406 2.659 - 6CAP H82 191 4.236 -0.391 2.561 - 6CAP H83 192 4.333 -0.041 2.687 - 6CAP H84 193 4.241 -0.085 2.541 - 6CAP H85 194 4.387 -0.175 2.583 - 6CAP H86 195 4.253 -0.362 2.873 - 6CAP H87 196 4.379 -0.370 2.743 - 6CAP H88 197 4.382 -0.240 2.863 - 4.32179 4.32179 4.32179 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 173000.0 - 197 - 1TET C1 1 3.769 1.011 1.986 - 1TET O1 2 3.680 1.005 1.900 - 1TET C2 3 3.733 1.081 2.119 - 1TET C3 4 3.607 1.120 2.154 - 1TET C4 5 3.575 1.199 2.269 - 1TET C5 6 3.665 1.236 2.362 - 1TET C6 7 3.634 1.315 2.478 - 1TET C7 8 3.694 1.306 2.603 - 1TET C8 9 3.661 1.395 2.705 - 1TET C9 10 3.560 1.494 2.686 - 1TET O2 11 3.539 1.578 2.794 - 1TET C10 12 3.407 1.633 2.806 - 1TET C11 13 3.489 1.497 2.566 - 1TET C12 14 3.535 1.416 2.458 - 1TET C13 15 3.782 1.199 2.637 - 1TET C14 16 3.901 1.220 2.708 - 1TET C15 17 3.992 1.118 2.738 - 1TET C16 18 3.963 0.987 2.704 - 1TET C17 19 3.839 0.956 2.641 - 1TET C18 20 3.752 1.064 2.607 - 1TET C19 21 3.809 0.813 2.597 - 1TET N1 22 3.695 0.803 2.501 - 1TET C20 23 3.775 0.734 2.721 - 1TET C21 24 3.794 1.189 2.333 - 1TET C22 25 3.831 1.121 2.217 - 1TET H1 26 3.518 1.094 2.098 - 1TET H2 27 3.473 1.229 2.291 - 1TET H3 28 3.716 1.387 2.799 - 1TET H4 29 3.371 1.662 2.905 - 1TET H5 30 3.333 1.561 2.771 - 1TET H6 31 3.403 1.722 2.742 - 1TET H7 32 3.414 1.571 2.546 - 1TET H8 33 3.503 1.450 2.360 - 1TET H9 34 3.933 1.321 2.728 - 1TET H10 35 4.086 1.127 2.791 - 1TET H11 36 4.034 0.907 2.719 - 1TET H12 37 3.664 1.042 2.548 - 1TET H13 38 3.898 0.764 2.556 - 1TET H14 39 3.602 0.779 2.535 - 1TET H15 40 3.747 0.630 2.706 - 1TET H16 41 3.692 0.785 2.771 - 1TET H17 42 3.859 0.722 2.790 - 1TET H18 43 3.876 1.206 2.403 - 1TET H19 44 3.933 1.096 2.190 - 2TET C23 45 3.713 0.795 2.365 - 2TET O3 46 3.829 0.805 2.322 - 2TET C24 47 3.596 0.795 2.275 - 2TET C25 48 3.608 0.753 2.142 - 2TET C26 49 3.496 0.736 2.060 - 2TET C27 50 3.368 0.762 2.105 - 2TET C28 51 3.251 0.747 2.015 - 2TET C29 52 3.129 0.679 2.047 - 2TET C30 53 3.027 0.689 1.958 - 2TET C31 54 3.035 0.746 1.829 - 2TET O4 55 2.940 0.762 1.738 - 2TET C32 56 2.803 0.746 1.783 - 2TET C33 57 3.158 0.810 1.803 - 2TET C34 58 3.261 0.812 1.892 - 2TET C35 59 3.113 0.606 2.176 - 2TET C36 60 3.007 0.646 2.264 - 2TET C37 61 2.979 0.568 2.370 - 2TET C38 62 3.061 0.465 2.414 - 2TET C39 63 3.177 0.432 2.336 - 2TET C40 64 3.208 0.506 2.218 - 2TET C41 65 3.283 0.341 2.392 - 2TET N2 66 3.416 0.364 2.330 - 2TET C42 67 3.253 0.196 2.358 - 2TET C43 68 3.350 0.810 2.236 - 2TET C44 69 3.465 0.835 2.316 - 2TET H20 70 3.705 0.726 2.100 - 2TET H21 71 3.515 0.708 1.957 - 2TET H22 72 2.934 0.644 1.992 - 2TET H23 73 2.730 0.761 1.702 - 2TET H24 74 2.773 0.828 1.850 - 2TET H25 75 2.792 0.646 1.825 - 2TET H26 76 3.167 0.862 1.708 - 2TET H27 77 3.355 0.862 1.869 - 2TET H28 78 2.935 0.723 2.235 - 2TET H29 79 2.879 0.573 2.413 - 2TET H30 80 3.032 0.411 2.504 - 2TET H31 81 3.301 0.493 2.165 - 2TET H32 82 3.285 0.345 2.502 - 2TET H33 83 3.451 0.294 2.264 - 2TET H34 84 3.260 0.184 2.249 - 2TET H35 85 3.155 0.164 2.396 - 2TET H36 86 3.333 0.134 2.402 - 2TET H37 87 3.248 0.818 2.273 - 2TET H38 88 3.458 0.863 2.420 - 3TET C45 89 3.516 0.448 2.378 - 3TET O5 90 3.497 0.522 2.473 - 3TET C46 91 3.643 0.440 2.298 - 3TET C47 92 3.767 0.475 2.356 - 3TET C48 93 3.884 0.469 2.284 - 3TET C49 94 3.886 0.422 2.159 - 3TET C50 95 4.011 0.411 2.086 - 3TET C51 96 4.055 0.298 2.022 - 3TET C52 97 4.180 0.299 1.954 - 3TET C53 98 4.257 0.423 1.937 - 3TET O6 99 4.369 0.429 1.854 - 3TET C54 100 4.415 0.321 1.776 - 3TET C55 101 4.204 0.537 2.001 - 3TET C56 102 4.091 0.526 2.082 - 3TET C57 103 3.984 0.166 2.029 - 3TET C58 104 3.960 0.095 1.914 - 3TET C59 105 3.911 -0.034 1.925 - 3TET C60 106 3.890 -0.093 2.052 - 3TET C61 107 3.907 -0.022 2.169 - 3TET C62 108 3.962 0.109 2.158 - 3TET C63 109 3.872 -0.083 2.301 - 3TET N3 110 3.860 0.017 2.407 - 3TET C64 111 3.976 -0.181 2.346 - 3TET C65 112 3.765 0.387 2.100 - 3TET C66 113 3.644 0.401 2.168 - 3TET H39 114 3.769 0.511 2.458 - 3TET H40 115 3.974 0.513 2.328 - 3TET H41 116 4.217 0.212 1.902 - 3TET H42 117 4.493 0.352 1.706 - 3TET H43 118 4.333 0.278 1.718 - 3TET H44 119 4.443 0.233 1.834 - 3TET H45 120 4.257 0.629 1.975 - 3TET H46 121 4.047 0.610 2.136 - 3TET H47 122 3.977 0.140 1.817 - 3TET H48 123 3.905 -0.099 1.838 - 3TET H49 124 3.851 -0.193 2.063 - 3TET H50 125 3.994 0.165 2.245 - 3TET H51 126 3.778 -0.139 2.291 - 3TET H52 127 3.897 -0.013 2.497 - 3TET H53 128 4.067 -0.121 2.365 - 3TET H54 129 3.990 -0.251 2.263 - 3TET H55 130 3.946 -0.244 2.430 - 3TET H56 131 3.766 0.359 1.995 - 3TET H57 132 3.556 0.366 2.116 - 4TET C67 133 3.746 0.088 2.425 - 4TET O7 134 3.655 0.068 2.345 - 4TET C68 135 3.733 0.165 2.548 - 4TET C69 136 3.608 0.214 2.592 - 4TET C70 137 3.594 0.290 2.709 - 4TET C71 138 3.709 0.310 2.789 - 4TET C72 139 3.693 0.383 2.922 - 4TET C73 140 3.760 0.360 3.041 - 4TET C74 141 3.745 0.438 3.153 - 4TET C75 142 3.645 0.535 3.162 - 4TET O8 143 3.629 0.587 3.287 - 4TET C76 144 3.517 0.671 3.324 - 4TET C77 145 3.573 0.565 3.042 - 4TET C78 146 3.600 0.494 2.926 - 4TET C79 147 3.851 0.242 3.060 - 4TET C80 148 3.975 0.254 3.129 - 4TET C81 149 4.059 0.141 3.146 - 4TET C82 150 4.018 0.012 3.110 - 4TET C83 151 3.893 -0.003 3.053 - 4TET C84 152 3.815 0.112 3.024 - 4TET C85 153 3.842 -0.140 3.011 - 4TET N4 154 3.847 -0.154 2.866 - 4TET C86 155 3.701 -0.181 3.055 - 4TET C87 156 3.833 0.260 2.748 - 4TET C88 157 3.844 0.196 2.628 - 4TET H58 158 3.517 0.207 2.532 - 4TET H59 159 3.495 0.317 2.741 - 4TET H60 160 3.808 0.417 3.239 - 4TET H61 161 3.538 0.726 3.417 - 4TET H62 162 3.430 0.606 3.337 - 4TET H63 163 3.496 0.746 3.247 - 4TET H64 164 3.503 0.647 3.045 - 4TET H65 165 3.544 0.518 2.836 - 4TET H66 166 4.005 0.353 3.159 - 4TET H67 167 4.143 0.155 3.214 - 4TET H68 168 4.086 -0.070 3.129 - 4TET H69 169 3.718 0.098 2.976 - 4TET H70 170 3.908 -0.215 3.058 - 4TET H71 171 3.777 -0.097 2.818 - 4TET H72 172 3.627 -0.117 3.004 - 4TET H73 173 3.686 -0.168 3.163 - 4TET H74 174 3.680 -0.286 3.033 - 4TET H75 175 3.925 0.275 2.804 - 4TET H76 176 3.938 0.146 2.606 - 5CAP C89 177 3.921 0.877 1.856 - 5CAP O9 178 3.901 0.967 1.968 - 5CAP H77 179 4.016 0.824 1.861 - 5CAP H78 180 3.921 0.942 1.769 - 5CAP H79 181 3.840 0.805 1.841 - 6CAP C90 182 4.222 -0.019 2.693 - 6CAP C91 183 4.203 -0.149 2.763 - 6CAP C92 184 4.317 -0.162 2.863 - 6CAP C93 185 4.203 -0.272 2.669 - 6CAP O10 186 4.090 -0.148 2.845 - 6CAP C94 187 3.963 -0.147 2.788 - 6CAP O11 188 3.936 -0.116 2.671 - 6CAP H80 189 4.218 0.069 2.758 - 6CAP H81 190 4.153 -0.012 2.608 - 6CAP H82 191 4.320 -0.022 2.645 - 6CAP H83 192 4.306 -0.255 2.922 - 6CAP H84 193 4.316 -0.077 2.931 - 6CAP H85 194 4.413 -0.160 2.814 - 6CAP H86 195 4.304 -0.276 2.627 - 6CAP H87 196 4.187 -0.365 2.723 - 6CAP H88 197 4.138 -0.268 2.581 - 4.32806 4.32806 4.32806 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174600.0 - 197 - 1TET C1 1 3.559 1.084 2.078 - 1TET O1 2 3.448 1.040 2.046 - 1TET C2 3 3.572 1.153 2.212 - 1TET C3 4 3.464 1.169 2.301 - 1TET C4 5 3.481 1.224 2.433 - 1TET C5 6 3.612 1.263 2.470 - 1TET C6 7 3.631 1.321 2.604 - 1TET C7 8 3.743 1.286 2.690 - 1TET C8 9 3.763 1.371 2.801 - 1TET C9 10 3.680 1.473 2.839 - 1TET O2 11 3.706 1.540 2.956 - 1TET C10 12 3.614 1.641 3.009 - 1TET C11 13 3.572 1.500 2.758 - 1TET C12 14 3.543 1.427 2.644 - 1TET C13 15 3.845 1.185 2.666 - 1TET C14 16 3.980 1.220 2.676 - 1TET C15 17 4.076 1.123 2.643 - 1TET C16 18 4.036 1.000 2.592 - 1TET C17 19 3.904 0.961 2.584 - 1TET C18 20 3.805 1.057 2.622 - 1TET C19 21 3.876 0.819 2.551 - 1TET N1 22 3.767 0.797 2.452 - 1TET C20 23 3.843 0.747 2.684 - 1TET C21 24 3.713 1.249 2.377 - 1TET C22 25 3.698 1.189 2.251 - 1TET H1 26 3.370 1.123 2.274 - 1TET H2 27 3.390 1.221 2.493 - 1TET H3 28 3.859 1.364 2.853 - 1TET H4 29 3.606 1.723 2.939 - 1TET H5 30 3.640 1.678 3.109 - 1TET H6 31 3.514 1.599 3.020 - 1TET H7 32 3.505 1.584 2.770 - 1TET H8 33 3.458 1.448 2.578 - 1TET H9 34 4.023 1.314 2.707 - 1TET H10 35 4.182 1.145 2.646 - 1TET H11 36 4.105 0.922 2.564 - 1TET H12 37 3.700 1.030 2.628 - 1TET H13 38 3.963 0.769 2.506 - 1TET H14 39 3.674 0.775 2.488 - 1TET H15 40 3.838 0.640 2.661 - 1TET H16 41 3.744 0.775 2.720 - 1TET H17 42 3.917 0.770 2.760 - 1TET H18 43 3.806 1.302 2.398 - 1TET H19 44 3.779 1.186 2.179 - 2TET C23 45 3.780 0.767 2.315 - 2TET O3 46 3.887 0.772 2.264 - 2TET C24 47 3.651 0.749 2.242 - 2TET C25 48 3.527 0.791 2.290 - 2TET C26 49 3.407 0.774 2.215 - 2TET C27 50 3.409 0.717 2.084 - 2TET C28 51 3.286 0.702 2.002 - 2TET C29 52 3.156 0.667 2.052 - 2TET C30 53 3.043 0.676 1.966 - 2TET C31 54 3.062 0.700 1.832 - 2TET O4 55 2.965 0.703 1.734 - 2TET C32 56 2.827 0.663 1.767 - 2TET C33 57 3.188 0.735 1.783 - 2TET C34 58 3.306 0.730 1.865 - 2TET C35 59 3.122 0.630 2.193 - 2TET C36 60 3.003 0.678 2.257 - 2TET C37 61 2.965 0.631 2.386 - 2TET C38 62 3.056 0.550 2.456 - 2TET C39 63 3.176 0.500 2.396 - 2TET C40 64 3.206 0.546 2.268 - 2TET C41 65 3.269 0.420 2.476 - 2TET N2 66 3.391 0.396 2.402 - 2TET C42 67 3.197 0.280 2.499 - 2TET C43 68 3.535 0.679 2.040 - 2TET C44 69 3.649 0.685 2.121 - 2TET H20 70 3.520 0.844 2.384 - 2TET H21 71 3.317 0.820 2.254 - 2TET H22 72 2.949 0.636 2.004 - 2TET H23 73 2.767 0.646 1.677 - 2TET H24 74 2.783 0.747 1.822 - 2TET H25 75 2.821 0.568 1.822 - 2TET H26 76 3.197 0.759 1.678 - 2TET H27 77 3.400 0.760 1.821 - 2TET H28 78 2.936 0.745 2.204 - 2TET H29 79 2.882 0.677 2.437 - 2TET H30 80 3.029 0.525 2.558 - 2TET H31 81 3.294 0.505 2.219 - 2TET H32 82 3.285 0.466 2.574 - 2TET H33 83 3.393 0.320 2.335 - 2TET H34 84 3.177 0.229 2.404 - 2TET H35 85 3.101 0.294 2.548 - 2TET H36 86 3.252 0.210 2.561 - 2TET H37 87 3.531 0.627 1.944 - 2TET H38 88 3.740 0.639 2.082 - 3TET C45 89 3.510 0.462 2.416 - 3TET O5 90 3.514 0.541 2.505 - 3TET C46 91 3.627 0.424 2.344 - 3TET C47 92 3.760 0.460 2.383 - 3TET C48 93 3.869 0.428 2.306 - 3TET C49 94 3.855 0.368 2.178 - 3TET C50 95 3.962 0.357 2.078 - 3TET C51 96 4.002 0.241 2.007 - 3TET C52 97 4.108 0.251 1.913 - 3TET C53 98 4.181 0.368 1.895 - 3TET O6 99 4.284 0.370 1.805 - 3TET C54 100 4.413 0.379 1.861 - 3TET C55 101 4.139 0.487 1.963 - 3TET C56 102 4.039 0.477 2.056 - 3TET C57 103 3.930 0.108 2.015 - 3TET C58 104 3.889 0.047 1.894 - 3TET C59 105 3.837 -0.080 1.894 - 3TET C60 106 3.811 -0.151 2.014 - 3TET C61 107 3.834 -0.090 2.137 - 3TET C62 108 3.893 0.039 2.135 - 3TET C63 109 3.808 -0.160 2.273 - 3TET N3 110 3.803 -0.063 2.384 - 3TET C64 111 3.926 -0.252 2.305 - 3TET C65 112 3.722 0.329 2.143 - 3TET C66 113 3.611 0.346 2.224 - 3TET H39 114 3.765 0.518 2.475 - 3TET H40 115 3.966 0.453 2.348 - 3TET H41 116 4.136 0.165 1.853 - 3TET H42 117 4.487 0.367 1.781 - 3TET H43 118 4.433 0.299 1.933 - 3TET H44 119 4.438 0.475 1.908 - 3TET H45 120 4.193 0.581 1.950 - 3TET H46 121 4.017 0.572 2.102 - 3TET H47 122 3.917 0.096 1.801 - 3TET H48 123 3.819 -0.133 1.801 - 3TET H49 124 3.771 -0.251 2.000 - 3TET H50 125 3.910 0.091 2.227 - 3TET H51 126 3.718 -0.223 2.279 - 3TET H52 127 3.883 -0.066 2.447 - 3TET H53 128 4.015 -0.188 2.312 - 3TET H54 129 3.946 -0.327 2.229 - 3TET H55 130 3.921 -0.302 2.402 - 3TET H56 131 3.701 0.274 2.052 - 3TET H57 132 3.512 0.318 2.187 - 4TET C67 133 3.690 0.007 2.409 - 4TET O7 134 3.584 -0.009 2.350 - 4TET C68 135 3.700 0.090 2.531 - 4TET C69 136 3.582 0.127 2.596 - 4TET C70 137 3.586 0.219 2.703 - 4TET C71 138 3.705 0.286 2.739 - 4TET C72 139 3.702 0.388 2.842 - 4TET C73 140 3.801 0.405 2.948 - 4TET C74 141 3.785 0.512 3.040 - 4TET C75 142 3.673 0.594 3.041 - 4TET O8 143 3.660 0.685 3.143 - 4TET C76 144 3.530 0.740 3.177 - 4TET C77 145 3.579 0.577 2.938 - 4TET C78 146 3.594 0.479 2.843 - 4TET C79 147 3.910 0.307 2.985 - 4TET C80 148 4.045 0.351 3.003 - 4TET C81 149 4.140 0.252 3.030 - 4TET C82 150 4.107 0.120 3.043 - 4TET C83 151 3.976 0.078 3.012 - 4TET C84 152 3.874 0.170 2.990 - 4TET C85 153 3.928 -0.066 3.003 - 4TET N4 154 3.882 -0.094 2.868 - 4TET C86 155 3.816 -0.098 3.103 - 4TET C87 156 3.819 0.244 2.677 - 4TET C88 157 3.818 0.151 2.574 - 4TET H58 158 3.488 0.085 2.566 - 4TET H59 159 3.494 0.239 2.759 - 4TET H60 160 3.855 0.528 3.121 - 4TET H61 161 3.507 0.815 3.101 - 4TET H62 162 3.538 0.784 3.276 - 4TET H63 163 3.448 0.668 3.186 - 4TET H64 164 3.491 0.637 2.918 - 4TET H65 165 3.524 0.470 2.761 - 4TET H66 166 4.086 0.449 2.987 - 4TET H67 167 4.245 0.277 3.040 - 4TET H68 168 4.185 0.045 3.053 - 4TET H69 169 3.773 0.140 2.965 - 4TET H70 170 4.014 -0.130 3.026 - 4TET H71 171 3.808 -0.032 2.832 - 4TET H72 172 3.836 -0.071 3.207 - 4TET H73 173 3.777 -0.200 3.098 - 4TET H74 174 3.730 -0.035 3.078 - 4TET H75 175 3.906 0.303 2.703 - 4TET H76 176 3.909 0.137 2.517 - 5CAP C89 177 3.668 0.990 1.885 - 5CAP O9 178 3.682 1.052 2.015 - 5CAP H77 179 3.598 1.049 1.825 - 5CAP H78 180 3.636 0.886 1.898 - 5CAP H79 181 3.761 0.985 1.828 - 6CAP C90 182 4.177 -0.337 2.652 - 6CAP C91 183 4.207 -0.197 2.712 - 6CAP C92 184 4.206 -0.088 2.600 - 6CAP C93 185 4.338 -0.181 2.788 - 6CAP O10 186 4.100 -0.168 2.809 - 6CAP C94 187 3.972 -0.141 2.769 - 6CAP O11 188 3.930 -0.139 2.657 - 6CAP H80 189 4.148 -0.405 2.733 - 6CAP H81 190 4.262 -0.381 2.601 - 6CAP H82 191 4.087 -0.330 2.589 - 6CAP H83 192 4.139 -0.103 2.514 - 6CAP H84 193 4.306 -0.077 2.557 - 6CAP H85 194 4.184 0.011 2.643 - 6CAP H86 195 4.418 -0.231 2.731 - 6CAP H87 196 4.363 -0.077 2.809 - 6CAP H88 197 4.331 -0.234 2.884 - 4.33181 4.33181 4.33181 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176800.0 - 197 - 1TET C1 1 3.406 1.087 2.046 - 1TET O1 2 3.285 1.095 2.069 - 1TET C2 3 3.506 1.152 2.130 - 1TET C3 4 3.471 1.179 2.264 - 1TET C4 5 3.549 1.250 2.353 - 1TET C5 6 3.676 1.299 2.304 - 1TET C6 7 3.764 1.383 2.389 - 1TET C7 8 3.904 1.369 2.396 - 1TET C8 9 3.975 1.458 2.482 - 1TET C9 10 3.905 1.551 2.562 - 1TET O2 11 3.976 1.629 2.650 - 1TET C10 12 3.920 1.663 2.774 - 1TET C11 13 3.773 1.560 2.553 - 1TET C12 14 3.699 1.479 2.464 - 1TET C13 15 3.977 1.264 2.325 - 1TET C14 16 4.093 1.299 2.255 - 1TET C15 17 4.154 1.198 2.176 - 1TET C16 18 4.117 1.064 2.184 - 1TET C17 19 4.008 1.030 2.266 - 1TET C18 20 3.936 1.131 2.334 - 1TET C19 21 3.970 0.882 2.291 - 1TET N1 22 3.827 0.864 2.273 - 1TET C20 23 4.019 0.839 2.430 - 1TET C21 24 3.707 1.276 2.169 - 1TET C22 25 3.627 1.198 2.088 - 1TET H1 26 3.372 1.151 2.298 - 1TET H2 27 3.528 1.264 2.459 - 1TET H3 28 4.084 1.453 2.492 - 1TET H4 29 3.838 1.598 2.808 - 1TET H5 30 3.891 1.768 2.777 - 1TET H6 31 4.001 1.652 2.846 - 1TET H7 32 3.720 1.642 2.599 - 1TET H8 33 3.592 1.495 2.454 - 1TET H9 34 4.129 1.401 2.258 - 1TET H10 35 4.236 1.235 2.115 - 1TET H11 36 4.169 0.984 2.133 - 1TET H12 37 3.840 1.122 2.384 - 1TET H13 38 4.029 0.828 2.216 - 1TET H14 39 3.760 0.917 2.327 - 1TET H15 40 4.014 0.729 2.433 - 1TET H16 41 3.959 0.881 2.512 - 1TET H17 42 4.124 0.868 2.448 - 1TET H18 43 3.799 1.318 2.129 - 1TET H19 44 3.657 1.176 1.985 - 2TET C23 45 3.779 0.762 2.188 - 2TET O3 46 3.861 0.706 2.114 - 2TET C24 47 3.638 0.724 2.185 - 2TET C25 48 3.593 0.610 2.109 - 2TET C26 49 3.453 0.579 2.104 - 2TET C27 50 3.361 0.654 2.179 - 2TET C28 51 3.215 0.637 2.167 - 2TET C29 52 3.122 0.643 2.276 - 2TET C30 53 2.983 0.632 2.244 - 2TET C31 54 2.931 0.619 2.117 - 2TET O4 55 2.797 0.606 2.096 - 2TET C32 56 2.727 0.632 1.968 - 2TET C33 57 3.027 0.611 2.016 - 2TET C34 58 3.162 0.616 2.038 - 2TET C35 59 3.154 0.675 2.411 - 2TET C36 60 3.101 0.796 2.467 - 2TET C37 61 3.126 0.823 2.604 - 2TET C38 62 3.210 0.738 2.676 - 2TET C39 63 3.270 0.625 2.614 - 2TET C40 64 3.239 0.595 2.482 - 2TET C41 65 3.363 0.539 2.696 - 2TET N2 66 3.489 0.527 2.618 - 2TET C42 67 3.305 0.403 2.712 - 2TET C43 68 3.409 0.762 2.255 - 2TET C44 69 3.546 0.800 2.261 - 2TET H20 70 3.667 0.559 2.048 - 2TET H21 71 3.422 0.504 2.032 - 2TET H22 72 2.915 0.636 2.329 - 2TET H23 73 2.707 0.538 1.917 - 2TET H24 74 2.783 0.696 1.899 - 2TET H25 75 2.633 0.686 1.977 - 2TET H26 76 2.992 0.600 1.915 - 2TET H27 77 3.225 0.619 1.950 - 2TET H28 78 3.048 0.859 2.397 - 2TET H29 79 3.074 0.904 2.655 - 2TET H30 80 3.231 0.759 2.781 - 2TET H31 81 3.280 0.508 2.431 - 2TET H32 82 3.377 0.586 2.794 - 2TET H33 83 3.481 0.535 2.517 - 2TET H34 84 3.298 0.353 2.615 - 2TET H35 85 3.204 0.406 2.754 - 2TET H36 86 3.374 0.343 2.771 - 2TET H37 87 3.338 0.824 2.309 - 2TET H38 88 3.575 0.883 2.326 - 3TET C45 89 3.611 0.503 2.674 - 3TET O5 90 3.617 0.518 2.799 - 3TET C46 91 3.725 0.464 2.596 - 3TET C47 92 3.834 0.405 2.653 - 3TET C48 93 3.946 0.378 2.583 - 3TET C49 94 3.959 0.415 2.444 - 3TET C50 95 4.092 0.392 2.380 - 3TET C51 96 4.112 0.347 2.248 - 3TET C52 97 4.240 0.350 2.189 - 3TET C53 98 4.353 0.394 2.269 - 3TET O6 99 4.482 0.398 2.213 - 3TET C54 100 4.541 0.279 2.164 - 3TET C55 101 4.332 0.430 2.400 - 3TET C56 102 4.202 0.442 2.453 - 3TET C57 103 4.002 0.301 2.168 - 3TET C58 104 3.960 0.374 2.053 - 3TET C59 105 3.847 0.332 1.982 - 3TET C60 106 3.782 0.214 2.014 - 3TET C61 107 3.829 0.138 2.124 - 3TET C62 108 3.934 0.182 2.199 - 3TET C63 109 3.769 -0.001 2.155 - 3TET N3 110 3.727 -0.003 2.298 - 3TET C64 111 3.878 -0.108 2.126 - 3TET C65 112 3.844 0.464 2.380 - 3TET C66 113 3.731 0.495 2.454 - 3TET H39 114 3.827 0.374 2.757 - 3TET H40 115 4.034 0.336 2.631 - 3TET H41 116 4.243 0.336 2.082 - 3TET H42 117 4.467 0.206 2.128 - 3TET H43 118 4.595 0.229 2.244 - 3TET H44 119 4.611 0.308 2.084 - 3TET H45 120 4.419 0.456 2.460 - 3TET H46 121 4.190 0.484 2.553 - 3TET H47 122 4.008 0.466 2.024 - 3TET H48 123 3.825 0.390 1.893 - 3TET H49 124 3.701 0.176 1.953 - 3TET H50 125 3.964 0.122 2.284 - 3TET H51 126 3.683 -0.020 2.091 - 3TET H52 127 3.798 0.019 2.367 - 3TET H53 128 3.968 -0.097 2.185 - 3TET H54 129 3.899 -0.111 2.019 - 3TET H55 130 3.837 -0.205 2.157 - 3TET H56 131 3.856 0.495 2.277 - 3TET H57 132 3.646 0.527 2.394 - 4TET C67 133 3.601 -0.039 2.344 - 4TET O7 134 3.522 -0.094 2.274 - 4TET C68 135 3.569 -0.014 2.488 - 4TET C69 136 3.462 -0.088 2.543 - 4TET C70 137 3.421 -0.062 2.673 - 4TET C71 138 3.482 0.042 2.747 - 4TET C72 139 3.433 0.070 2.888 - 4TET C73 140 3.518 0.111 2.988 - 4TET C74 141 3.462 0.166 3.111 - 4TET C75 142 3.327 0.174 3.132 - 4TET O8 143 3.259 0.236 3.232 - 4TET C76 144 3.296 0.201 3.368 - 4TET C77 145 3.248 0.129 3.034 - 4TET C78 146 3.296 0.081 2.913 - 4TET C79 147 3.666 0.104 2.972 - 4TET C80 148 3.743 0.217 3.014 - 4TET C81 149 3.883 0.215 2.997 - 4TET C82 150 3.954 0.105 2.946 - 4TET C83 151 3.878 -0.005 2.907 - 4TET C84 152 3.736 -0.006 2.920 - 4TET C85 153 3.954 -0.119 2.839 - 4TET N4 154 3.926 -0.111 2.699 - 4TET C86 155 3.918 -0.259 2.895 - 4TET C87 156 3.587 0.114 2.684 - 4TET C88 157 3.635 0.086 2.559 - 4TET H58 158 3.415 -0.173 2.493 - 4TET H59 159 3.344 -0.123 2.719 - 4TET H60 160 3.523 0.209 3.189 - 4TET H61 161 3.287 0.092 3.376 - 4TET H62 162 3.217 0.245 3.429 - 4TET H63 163 3.396 0.232 3.398 - 4TET H64 164 3.141 0.142 3.050 - 4TET H65 165 3.227 0.065 2.829 - 4TET H66 166 3.700 0.301 3.066 - 4TET H67 167 3.939 0.301 3.035 - 4TET H68 168 4.060 0.118 2.930 - 4TET H69 169 3.678 -0.096 2.898 - 4TET H70 170 4.061 -0.105 2.858 - 4TET H71 171 3.829 -0.089 2.674 - 4TET H72 172 3.811 -0.275 2.879 - 4TET H73 173 3.939 -0.279 3.000 - 4TET H74 174 3.973 -0.339 2.844 - 4TET H75 175 3.637 0.199 2.729 - 4TET H76 176 3.722 0.131 2.513 - 5CAP C89 177 3.373 0.950 1.856 - 5CAP O9 178 3.458 1.031 1.935 - 5CAP H77 179 3.316 1.020 1.795 - 5CAP H78 180 3.316 0.879 1.916 - 5CAP H79 181 3.439 0.891 1.791 - 6CAP C90 182 4.255 0.096 2.499 - 6CAP C91 183 4.248 -0.050 2.521 - 6CAP C92 184 4.378 -0.088 2.589 - 6CAP C93 185 4.239 -0.124 2.390 - 6CAP O10 186 4.148 -0.080 2.621 - 6CAP C94 187 4.015 -0.077 2.596 - 6CAP O11 188 3.965 -0.050 2.490 - 6CAP H80 189 4.159 0.126 2.455 - 6CAP H81 190 4.341 0.132 2.442 - 6CAP H82 191 4.267 0.146 2.595 - 6CAP H83 192 4.386 -0.196 2.605 - 6CAP H84 193 4.395 -0.037 2.684 - 6CAP H85 194 4.465 -0.058 2.529 - 6CAP H86 195 4.235 -0.233 2.402 - 6CAP H87 196 4.146 -0.098 2.339 - 6CAP H88 197 4.320 -0.095 2.323 - 4.32707 4.32707 4.32707 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 177000.0 - 197 - 1TET C1 1 3.772 0.978 2.044 - 1TET O1 2 3.686 0.973 1.958 - 1TET C2 3 3.735 1.057 2.166 - 1TET C3 4 3.598 1.080 2.197 - 1TET C4 5 3.565 1.141 2.312 - 1TET C5 6 3.671 1.202 2.394 - 1TET C6 7 3.630 1.277 2.515 - 1TET C7 8 3.677 1.253 2.647 - 1TET C8 9 3.621 1.329 2.753 - 1TET C9 10 3.534 1.432 2.725 - 1TET O2 11 3.499 1.504 2.836 - 1TET C10 12 3.492 1.647 2.811 - 1TET C11 13 3.482 1.457 2.601 - 1TET C12 14 3.529 1.376 2.494 - 1TET C13 15 3.769 1.145 2.676 - 1TET C14 16 3.886 1.164 2.758 - 1TET C15 17 3.982 1.068 2.790 - 1TET C16 18 3.962 0.937 2.739 - 1TET C17 19 3.853 0.908 2.654 - 1TET C18 20 3.768 1.015 2.622 - 1TET C19 21 3.830 0.761 2.606 - 1TET N1 22 3.733 0.757 2.503 - 1TET C20 23 3.778 0.672 2.721 - 1TET C21 24 3.802 1.186 2.361 - 1TET C22 25 3.836 1.116 2.244 - 1TET H1 26 3.519 1.035 2.136 - 1TET H2 27 3.462 1.160 2.340 - 1TET H3 28 3.653 1.307 2.854 - 1TET H4 29 3.558 1.685 2.733 - 1TET H5 30 3.504 1.706 2.903 - 1TET H6 31 3.393 1.673 2.773 - 1TET H7 32 3.417 1.539 2.574 - 1TET H8 33 3.494 1.401 2.394 - 1TET H9 34 3.907 1.259 2.805 - 1TET H10 35 4.064 1.088 2.859 - 1TET H11 36 4.030 0.854 2.757 - 1TET H12 37 3.682 0.989 2.559 - 1TET H13 38 3.921 0.711 2.574 - 1TET H14 39 3.639 0.736 2.536 - 1TET H15 40 3.857 0.639 2.788 - 1TET H16 41 3.736 0.581 2.679 - 1TET H17 42 3.703 0.726 2.779 - 1TET H18 43 3.884 1.235 2.414 - 1TET H19 44 3.941 1.107 2.216 - 2TET C23 45 3.751 0.760 2.366 - 2TET O3 46 3.864 0.772 2.318 - 2TET C24 47 3.629 0.749 2.281 - 2TET C25 48 3.508 0.796 2.330 - 2TET C26 49 3.398 0.808 2.243 - 2TET C27 50 3.401 0.747 2.115 - 2TET C28 51 3.278 0.737 2.025 - 2TET C29 52 3.152 0.689 2.066 - 2TET C30 53 3.045 0.695 1.977 - 2TET C31 54 3.063 0.748 1.845 - 2TET O4 55 2.956 0.765 1.759 - 2TET C32 56 2.981 0.730 1.622 - 2TET C33 57 3.191 0.792 1.810 - 2TET C34 58 3.298 0.792 1.902 - 2TET C35 59 3.123 0.631 2.198 - 2TET C36 60 3.004 0.661 2.264 - 2TET C37 61 2.978 0.615 2.394 - 2TET C38 62 3.064 0.532 2.465 - 2TET C39 63 3.181 0.490 2.399 - 2TET C40 64 3.212 0.545 2.268 - 2TET C41 65 3.269 0.376 2.456 - 2TET N2 66 3.393 0.364 2.381 - 2TET C42 67 3.203 0.238 2.437 - 2TET C43 68 3.526 0.690 2.074 - 2TET C44 69 3.639 0.696 2.158 - 2TET H20 70 3.504 0.840 2.429 - 2TET H21 71 3.307 0.852 2.283 - 2TET H22 72 2.944 0.664 2.001 - 2TET H23 73 3.078 0.682 1.606 - 2TET H24 74 2.988 0.827 1.570 - 2TET H25 75 2.899 0.667 1.585 - 2TET H26 76 3.206 0.838 1.713 - 2TET H27 77 3.392 0.839 1.875 - 2TET H28 78 2.931 0.729 2.221 - 2TET H29 79 2.888 0.643 2.448 - 2TET H30 80 3.047 0.504 2.569 - 2TET H31 81 3.300 0.515 2.212 - 2TET H32 82 3.300 0.398 2.558 - 2TET H33 83 3.402 0.292 2.310 - 2TET H34 84 3.187 0.218 2.331 - 2TET H35 85 3.102 0.235 2.479 - 2TET H36 86 3.259 0.160 2.489 - 2TET H37 87 3.535 0.641 1.977 - 2TET H38 88 3.735 0.663 2.116 - 3TET C45 89 3.507 0.431 2.415 - 3TET O5 90 3.501 0.507 2.516 - 3TET C46 91 3.627 0.418 2.342 - 3TET C47 92 3.756 0.449 2.392 - 3TET C48 93 3.868 0.440 2.307 - 3TET C49 94 3.862 0.389 2.174 - 3TET C50 95 3.983 0.384 2.090 - 3TET C51 96 4.022 0.271 2.018 - 3TET C52 97 4.140 0.276 1.940 - 3TET C53 98 4.213 0.393 1.921 - 3TET O6 99 4.335 0.397 1.858 - 3TET C54 100 4.360 0.291 1.757 - 3TET C55 101 4.174 0.506 1.984 - 3TET C56 102 4.057 0.498 2.067 - 3TET C57 103 3.950 0.144 2.035 - 3TET C58 104 3.917 0.073 1.915 - 3TET C59 105 3.857 -0.051 1.930 - 3TET C60 106 3.825 -0.107 2.053 - 3TET C61 107 3.868 -0.045 2.167 - 3TET C62 108 3.924 0.089 2.158 - 3TET C63 109 3.845 -0.098 2.308 - 3TET N3 110 3.809 0.003 2.408 - 3TET C64 111 3.971 -0.171 2.338 - 3TET C65 112 3.731 0.354 2.133 - 3TET C66 113 3.616 0.365 2.211 - 3TET H39 114 3.763 0.494 2.490 - 3TET H40 115 3.964 0.470 2.350 - 3TET H41 116 4.181 0.183 1.900 - 3TET H42 117 4.448 0.318 1.697 - 3TET H43 118 4.280 0.272 1.684 - 3TET H44 119 4.386 0.198 1.808 - 3TET H45 120 4.225 0.599 1.965 - 3TET H46 121 4.018 0.586 2.118 - 3TET H47 122 3.924 0.124 1.820 - 3TET H48 123 3.830 -0.099 1.837 - 3TET H49 124 3.776 -0.204 2.061 - 3TET H50 125 3.957 0.145 2.245 - 3TET H51 126 3.760 -0.167 2.317 - 3TET H52 127 3.885 0.028 2.472 - 3TET H53 128 4.054 -0.101 2.336 - 3TET H54 129 3.990 -0.252 2.266 - 3TET H55 130 3.974 -0.220 2.436 - 3TET H56 131 3.705 0.303 2.042 - 3TET H57 132 3.521 0.333 2.168 - 4TET C67 133 3.676 0.040 2.441 - 4TET O7 134 3.582 -0.003 2.380 - 4TET C68 135 3.651 0.129 2.556 - 4TET C69 136 3.527 0.128 2.623 - 4TET C70 137 3.506 0.221 2.729 - 4TET C71 138 3.602 0.308 2.778 - 4TET C72 139 3.581 0.388 2.900 - 4TET C73 140 3.669 0.392 3.010 - 4TET C74 141 3.638 0.479 3.115 - 4TET C75 142 3.527 0.563 3.111 - 4TET O8 143 3.483 0.643 3.214 - 4TET C76 144 3.574 0.681 3.312 - 4TET C77 145 3.445 0.563 2.998 - 4TET C78 146 3.473 0.472 2.895 - 4TET C79 147 3.795 0.312 3.017 - 4TET C80 148 3.912 0.364 3.061 - 4TET C81 149 4.029 0.283 3.076 - 4TET C82 150 4.023 0.145 3.044 - 4TET C83 151 3.903 0.089 2.996 - 4TET C84 152 3.787 0.174 2.992 - 4TET C85 153 3.913 -0.051 2.947 - 4TET N4 154 3.919 -0.048 2.799 - 4TET C86 155 3.786 -0.133 2.980 - 4TET C87 156 3.725 0.300 2.708 - 4TET C88 157 3.748 0.216 2.601 - 4TET H58 158 3.454 0.054 2.591 - 4TET H59 159 3.406 0.217 2.772 - 4TET H60 160 3.702 0.470 3.202 - 4TET H61 161 3.616 0.593 3.359 - 4TET H62 162 3.524 0.753 3.380 - 4TET H63 163 3.665 0.726 3.271 - 4TET H64 164 3.363 0.632 2.986 - 4TET H65 165 3.421 0.479 2.800 - 4TET H66 166 3.919 0.472 3.071 - 4TET H67 167 4.116 0.336 3.114 - 4TET H68 168 4.114 0.089 3.062 - 4TET H69 169 3.691 0.133 2.960 - 4TET H70 170 3.998 -0.094 2.999 - 4TET H71 171 3.852 0.009 2.747 - 4TET H72 172 3.809 -0.238 2.997 - 4TET H73 173 3.719 -0.125 2.894 - 4TET H74 174 3.734 -0.093 3.069 - 4TET H75 175 3.809 0.357 2.745 - 4TET H76 176 3.842 0.214 2.548 - 5CAP C89 177 3.938 0.830 1.951 - 5CAP O9 178 3.905 0.941 2.027 - 5CAP H77 179 4.024 0.784 2.000 - 5CAP H78 180 3.957 0.863 1.849 - 5CAP H79 181 3.855 0.759 1.949 - 6CAP C90 182 4.287 -0.132 2.562 - 6CAP C91 183 4.275 -0.091 2.712 - 6CAP C92 184 4.312 0.061 2.723 - 6CAP C93 185 4.373 -0.172 2.800 - 6CAP O10 186 4.144 -0.120 2.774 - 6CAP C94 187 4.034 -0.057 2.725 - 6CAP O11 188 4.018 0.006 2.622 - 6CAP H80 189 4.390 -0.131 2.526 - 6CAP H81 190 4.225 -0.070 2.497 - 6CAP H82 191 4.258 -0.238 2.559 - 6CAP H83 192 4.415 0.080 2.691 - 6CAP H84 193 4.309 0.082 2.830 - 6CAP H85 194 4.243 0.128 2.671 - 6CAP H86 195 4.338 -0.271 2.829 - 6CAP H87 196 4.465 -0.193 2.744 - 6CAP H88 197 4.406 -0.127 2.894 - 4.31367 4.31367 4.31367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 177200.0 - 197 - 1TET C1 1 3.617 1.018 1.965 - 1TET O1 2 3.518 0.980 1.904 - 1TET C2 3 3.599 1.099 2.076 - 1TET C3 4 3.472 1.120 2.145 - 1TET C4 5 3.466 1.202 2.257 - 1TET C5 6 3.584 1.264 2.311 - 1TET C6 7 3.585 1.341 2.441 - 1TET C7 8 3.683 1.329 2.545 - 1TET C8 9 3.677 1.413 2.655 - 1TET C9 10 3.582 1.510 2.668 - 1TET O2 11 3.591 1.582 2.781 - 1TET C10 12 3.495 1.684 2.801 - 1TET C11 13 3.487 1.526 2.565 - 1TET C12 14 3.489 1.439 2.451 - 1TET C13 15 3.794 1.229 2.542 - 1TET C14 16 3.926 1.264 2.559 - 1TET C15 17 4.036 1.167 2.562 - 1TET C16 18 4.002 1.030 2.554 - 1TET C17 19 3.867 0.992 2.535 - 1TET C18 20 3.762 1.091 2.542 - 1TET C19 21 3.838 0.843 2.535 - 1TET N1 22 3.719 0.806 2.457 - 1TET C20 23 3.826 0.784 2.676 - 1TET C21 24 3.706 1.251 2.240 - 1TET C22 25 3.711 1.170 2.126 - 1TET H1 26 3.384 1.074 2.102 - 1TET H2 27 3.371 1.214 2.305 - 1TET H3 28 3.751 1.412 2.733 - 1TET H4 29 3.393 1.645 2.796 - 1TET H5 30 3.512 1.756 2.721 - 1TET H6 31 3.525 1.730 2.897 - 1TET H7 32 3.411 1.604 2.561 - 1TET H8 33 3.416 1.452 2.372 - 1TET H9 34 3.956 1.367 2.578 - 1TET H10 35 4.136 1.208 2.568 - 1TET H11 36 4.078 0.952 2.560 - 1TET H12 37 3.659 1.056 2.545 - 1TET H13 38 3.923 0.788 2.493 - 1TET H14 39 3.631 0.794 2.507 - 1TET H15 40 3.901 0.820 2.747 - 1TET H16 41 3.838 0.674 2.682 - 1TET H17 42 3.732 0.813 2.722 - 1TET H18 43 3.792 1.314 2.263 - 1TET H19 44 3.806 1.162 2.076 - 2TET C23 45 3.710 0.794 2.320 - 2TET O3 46 3.806 0.813 2.249 - 2TET C24 47 3.577 0.765 2.258 - 2TET C25 48 3.453 0.799 2.315 - 2TET C26 49 3.332 0.782 2.251 - 2TET C27 50 3.328 0.732 2.120 - 2TET C28 51 3.204 0.721 2.048 - 2TET C29 52 3.085 0.665 2.100 - 2TET C30 53 2.966 0.676 2.028 - 2TET C31 54 2.959 0.728 1.899 - 2TET O4 55 2.832 0.748 1.841 - 2TET C32 56 2.829 0.832 1.719 - 2TET C33 57 3.079 0.774 1.842 - 2TET C34 58 3.204 0.766 1.912 - 2TET C35 59 3.083 0.587 2.226 - 2TET C36 60 2.974 0.603 2.315 - 2TET C37 61 2.963 0.529 2.434 - 2TET C38 62 3.063 0.433 2.467 - 2TET C39 63 3.178 0.421 2.390 - 2TET C40 64 3.188 0.498 2.267 - 2TET C41 65 3.284 0.328 2.437 - 2TET N2 66 3.413 0.364 2.377 - 2TET C42 67 3.252 0.183 2.396 - 2TET C43 68 3.446 0.700 2.065 - 2TET C44 69 3.568 0.711 2.128 - 2TET H20 70 3.454 0.833 2.418 - 2TET H21 71 3.239 0.806 2.302 - 2TET H22 72 2.874 0.643 2.075 - 2TET H23 73 2.880 0.795 1.630 - 2TET H24 74 2.876 0.928 1.745 - 2TET H25 75 2.725 0.856 1.692 - 2TET H26 76 3.083 0.814 1.740 - 2TET H27 77 3.293 0.804 1.862 - 2TET H28 78 2.889 0.668 2.292 - 2TET H29 79 2.875 0.548 2.496 - 2TET H30 80 3.052 0.383 2.561 - 2TET H31 81 3.276 0.490 2.205 - 2TET H32 82 3.296 0.333 2.545 - 2TET H33 83 3.430 0.323 2.284 - 2TET H34 84 3.333 0.109 2.403 - 2TET H35 85 3.224 0.189 2.291 - 2TET H36 86 3.169 0.143 2.456 - 2TET H37 87 3.451 0.669 1.961 - 2TET H38 88 3.658 0.688 2.073 - 3TET C45 89 3.517 0.431 2.430 - 3TET O5 90 3.501 0.481 2.540 - 3TET C46 91 3.648 0.434 2.365 - 3TET C47 92 3.760 0.473 2.437 - 3TET C48 93 3.884 0.468 2.379 - 3TET C49 94 3.909 0.432 2.246 - 3TET C50 95 4.040 0.444 2.187 - 3TET C51 96 4.097 0.342 2.105 - 3TET C52 97 4.225 0.359 2.052 - 3TET C53 98 4.289 0.486 2.070 - 3TET O6 99 4.407 0.499 2.000 - 3TET C54 100 4.426 0.627 1.938 - 3TET C55 101 4.234 0.590 2.151 - 3TET C56 102 4.115 0.561 2.214 - 3TET C57 103 4.026 0.218 2.080 - 3TET C58 104 3.989 0.179 1.949 - 3TET C59 105 3.924 0.057 1.928 - 3TET C60 106 3.891 -0.023 2.038 - 3TET C61 107 3.934 0.009 2.165 - 3TET C62 108 4.007 0.131 2.186 - 3TET C63 109 3.908 -0.082 2.286 - 3TET N3 110 3.885 -0.007 2.403 - 3TET C64 111 4.032 -0.170 2.309 - 3TET C65 112 3.794 0.398 2.169 - 3TET C66 113 3.670 0.388 2.230 - 3TET H39 114 3.744 0.504 2.540 - 3TET H40 115 3.967 0.496 2.444 - 3TET H41 116 4.256 0.273 1.993 - 3TET H42 117 4.454 0.703 2.013 - 3TET H43 118 4.343 0.665 1.878 - 3TET H44 119 4.511 0.611 1.870 - 3TET H45 120 4.283 0.686 2.168 - 3TET H46 121 4.072 0.636 2.280 - 3TET H47 122 4.014 0.244 1.866 - 3TET H48 123 3.890 0.024 1.830 - 3TET H49 124 3.834 -0.114 2.022 - 3TET H50 125 4.033 0.164 2.286 - 3TET H51 126 3.819 -0.144 2.267 - 3TET H52 127 3.952 -0.026 2.477 - 3TET H53 128 4.119 -0.108 2.328 - 3TET H54 129 4.049 -0.233 2.221 - 3TET H55 130 4.017 -0.240 2.393 - 3TET H56 131 3.806 0.371 2.065 - 3TET H57 132 3.585 0.347 2.176 - 4TET C67 133 3.770 0.056 2.444 - 4TET O7 134 3.673 0.035 2.373 - 4TET C68 135 3.760 0.144 2.556 - 4TET C69 136 3.637 0.177 2.617 - 4TET C70 137 3.633 0.256 2.734 - 4TET C71 138 3.751 0.312 2.780 - 4TET C72 139 3.740 0.398 2.900 - 4TET C73 140 3.802 0.378 3.026 - 4TET C74 141 3.777 0.472 3.131 - 4TET C75 142 3.696 0.584 3.110 - 4TET O8 143 3.661 0.685 3.194 - 4TET C76 144 3.741 0.695 3.309 - 4TET C77 145 3.627 0.593 2.985 - 4TET C78 146 3.647 0.497 2.883 - 4TET C79 147 3.897 0.271 3.053 - 4TET C80 148 4.011 0.303 3.117 - 4TET C81 149 4.108 0.205 3.140 - 4TET C82 150 4.089 0.073 3.112 - 4TET C83 151 3.976 0.037 3.045 - 4TET C84 152 3.876 0.138 3.017 - 4TET C85 153 3.952 -0.103 3.000 - 4TET N4 154 3.954 -0.093 2.853 - 4TET C86 155 3.824 -0.166 3.055 - 4TET C87 156 3.876 0.282 2.719 - 4TET C88 157 3.878 0.190 2.614 - 4TET H58 158 3.553 0.128 2.570 - 4TET H59 159 3.540 0.280 2.783 - 4TET H60 160 3.830 0.457 3.224 - 4TET H61 161 3.731 0.791 3.359 - 4TET H62 162 3.848 0.684 3.289 - 4TET H63 163 3.722 0.614 3.381 - 4TET H64 164 3.562 0.677 2.966 - 4TET H65 165 3.593 0.514 2.790 - 4TET H66 166 4.036 0.405 3.145 - 4TET H67 167 4.195 0.233 3.197 - 4TET H68 168 4.171 0.003 3.127 - 4TET H69 169 3.791 0.115 2.952 - 4TET H70 170 4.032 -0.168 3.037 - 4TET H71 171 3.980 0.001 2.821 - 4TET H72 172 3.822 -0.273 3.035 - 4TET H73 173 3.736 -0.121 3.008 - 4TET H74 174 3.819 -0.155 3.164 - 4TET H75 175 3.971 0.320 2.756 - 4TET H76 176 3.972 0.166 2.566 - 5CAP C89 177 3.763 0.912 1.803 - 5CAP O9 178 3.749 0.992 1.918 - 5CAP H77 179 3.693 0.938 1.723 - 5CAP H78 180 3.755 0.806 1.827 - 5CAP H79 181 3.867 0.926 1.774 - 6CAP C90 182 3.927 -0.476 2.647 - 6CAP C91 183 4.054 -0.433 2.736 - 6CAP C92 184 4.177 -0.404 2.635 - 6CAP C93 185 4.081 -0.546 2.835 - 6CAP O10 186 4.012 -0.323 2.823 - 6CAP C94 187 4.005 -0.197 2.776 - 6CAP O11 188 4.035 -0.153 2.667 - 6CAP H80 189 3.954 -0.579 2.622 - 6CAP H81 190 3.908 -0.409 2.563 - 6CAP H82 191 3.834 -0.475 2.707 - 6CAP H83 192 4.157 -0.329 2.559 - 6CAP H84 193 4.205 -0.502 2.595 - 6CAP H85 194 4.262 -0.369 2.696 - 6CAP H86 195 3.993 -0.590 2.883 - 6CAP H87 196 4.134 -0.629 2.784 - 6CAP H88 197 4.145 -0.508 2.916 - 4.31331 4.31331 4.31331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 177400.0 - 197 - 1TET C1 1 3.676 1.027 2.016 - 1TET O1 2 3.585 1.032 1.932 - 1TET C2 3 3.658 1.087 2.151 - 1TET C3 4 3.530 1.098 2.200 - 1TET C4 5 3.512 1.150 2.322 - 1TET C5 6 3.616 1.195 2.402 - 1TET C6 7 3.581 1.257 2.525 - 1TET C7 8 3.662 1.250 2.640 - 1TET C8 9 3.640 1.332 2.756 - 1TET C9 10 3.529 1.410 2.765 - 1TET O2 11 3.507 1.479 2.880 - 1TET C10 12 3.416 1.584 2.871 - 1TET C11 13 3.447 1.415 2.650 - 1TET C12 14 3.471 1.342 2.535 - 1TET C13 15 3.773 1.158 2.657 - 1TET C14 16 3.898 1.208 2.692 - 1TET C15 17 4.003 1.122 2.705 - 1TET C16 18 3.983 0.982 2.685 - 1TET C17 19 3.856 0.933 2.647 - 1TET C18 20 3.752 1.023 2.641 - 1TET C19 21 3.839 0.784 2.617 - 1TET N1 22 3.726 0.754 2.526 - 1TET C20 23 3.808 0.708 2.743 - 1TET C21 24 3.745 1.186 2.352 - 1TET C22 25 3.769 1.128 2.227 - 1TET H1 26 3.451 1.052 2.139 - 1TET H2 27 3.413 1.162 2.367 - 1TET H3 28 3.708 1.323 2.840 - 1TET H4 29 3.422 1.647 2.961 - 1TET H5 30 3.313 1.548 2.863 - 1TET H6 31 3.429 1.651 2.785 - 1TET H7 32 3.359 1.480 2.648 - 1TET H8 33 3.402 1.358 2.453 - 1TET H9 34 3.911 1.314 2.708 - 1TET H10 35 4.100 1.160 2.732 - 1TET H11 36 4.065 0.911 2.691 - 1TET H12 37 3.657 0.988 2.601 - 1TET H13 38 3.934 0.743 2.583 - 1TET H14 39 3.629 0.765 2.554 - 1TET H15 40 3.785 0.606 2.710 - 1TET H16 41 3.717 0.750 2.788 - 1TET H17 42 3.893 0.716 2.812 - 1TET H18 43 3.828 1.226 2.408 - 1TET H19 44 3.868 1.118 2.183 - 2TET C23 45 3.740 0.742 2.388 - 2TET O3 46 3.855 0.734 2.350 - 2TET C24 47 3.623 0.742 2.293 - 2TET C25 48 3.499 0.781 2.333 - 2TET C26 49 3.388 0.790 2.244 - 2TET C27 50 3.411 0.749 2.109 - 2TET C28 51 3.295 0.743 2.013 - 2TET C29 52 3.161 0.708 2.039 - 2TET C30 53 3.060 0.718 1.936 - 2TET C31 54 3.086 0.748 1.806 - 2TET O4 55 2.989 0.750 1.713 - 2TET C32 56 3.009 0.817 1.591 - 2TET C33 57 3.221 0.771 1.779 - 2TET C34 58 3.317 0.775 1.878 - 2TET C35 59 3.113 0.666 2.173 - 2TET C36 60 3.023 0.739 2.253 - 2TET C37 61 2.993 0.689 2.383 - 2TET C38 62 3.050 0.574 2.435 - 2TET C39 63 3.143 0.503 2.362 - 2TET C40 64 3.174 0.549 2.228 - 2TET C41 65 3.205 0.384 2.430 - 2TET N2 66 3.339 0.364 2.378 - 2TET C42 67 3.118 0.264 2.415 - 2TET C43 68 3.535 0.706 2.066 - 2TET C44 69 3.643 0.698 2.160 - 2TET H20 70 3.481 0.811 2.436 - 2TET H21 71 3.291 0.827 2.275 - 2TET H22 72 2.960 0.687 1.964 - 2TET H23 73 3.032 0.924 1.598 - 2TET H24 74 2.921 0.803 1.528 - 2TET H25 75 3.093 0.775 1.536 - 2TET H26 76 3.254 0.805 1.681 - 2TET H27 77 3.421 0.799 1.854 - 2TET H28 78 2.965 0.822 2.216 - 2TET H29 79 2.922 0.747 2.441 - 2TET H30 80 3.017 0.540 2.532 - 2TET H31 81 3.255 0.509 2.168 - 2TET H32 82 3.213 0.409 2.536 - 2TET H33 83 3.349 0.289 2.309 - 2TET H34 84 3.168 0.185 2.473 - 2TET H35 85 3.101 0.227 2.314 - 2TET H36 86 3.019 0.282 2.457 - 2TET H37 87 3.553 0.678 1.963 - 2TET H38 88 3.740 0.664 2.122 - 3TET C45 89 3.458 0.431 2.421 - 3TET O5 90 3.456 0.506 2.518 - 3TET C46 91 3.583 0.398 2.354 - 3TET C47 92 3.706 0.422 2.415 - 3TET C48 93 3.826 0.409 2.334 - 3TET C49 94 3.821 0.366 2.198 - 3TET C50 95 3.947 0.366 2.120 - 3TET C51 96 3.993 0.254 2.044 - 3TET C52 97 4.108 0.270 1.962 - 3TET C53 98 4.172 0.392 1.962 - 3TET O6 99 4.284 0.390 1.877 - 3TET C54 100 4.376 0.492 1.902 - 3TET C55 101 4.137 0.496 2.048 - 3TET C56 102 4.023 0.485 2.125 - 3TET C57 103 3.924 0.128 2.050 - 3TET C58 104 3.881 0.062 1.936 - 3TET C59 105 3.824 -0.060 1.936 - 3TET C60 106 3.806 -0.131 2.057 - 3TET C61 107 3.849 -0.067 2.175 - 3TET C62 108 3.912 0.059 2.167 - 3TET C63 109 3.824 -0.131 2.309 - 3TET N3 110 3.806 -0.033 2.419 - 3TET C64 111 3.947 -0.222 2.343 - 3TET C65 112 3.696 0.341 2.141 - 3TET C66 113 3.585 0.351 2.216 - 3TET H39 114 3.703 0.444 2.521 - 3TET H40 115 3.919 0.443 2.378 - 3TET H41 116 4.137 0.189 1.897 - 3TET H42 117 4.329 0.591 1.902 - 3TET H43 118 4.455 0.485 1.826 - 3TET H44 119 4.421 0.471 1.999 - 3TET H45 120 4.195 0.587 2.062 - 3TET H46 121 3.990 0.574 2.179 - 3TET H47 122 3.912 0.106 1.841 - 3TET H48 123 3.805 -0.108 1.841 - 3TET H49 124 3.777 -0.235 2.053 - 3TET H50 125 3.947 0.102 2.261 - 3TET H51 126 3.732 -0.191 2.300 - 3TET H52 127 3.880 -0.031 2.488 - 3TET H53 128 4.039 -0.164 2.344 - 3TET H54 129 3.953 -0.301 2.266 - 3TET H55 130 3.942 -0.268 2.442 - 3TET H56 131 3.697 0.305 2.039 - 3TET H57 132 3.493 0.336 2.159 - 4TET C67 133 3.689 0.034 2.449 - 4TET O7 134 3.589 0.028 2.374 - 4TET C68 135 3.686 0.117 2.565 - 4TET C69 136 3.570 0.162 2.635 - 4TET C70 137 3.577 0.247 2.741 - 4TET C71 138 3.694 0.300 2.789 - 4TET C72 139 3.695 0.386 2.904 - 4TET C73 140 3.785 0.373 3.014 - 4TET C74 141 3.784 0.480 3.108 - 4TET C75 142 3.705 0.591 3.091 - 4TET O8 143 3.720 0.697 3.177 - 4TET C76 144 3.627 0.797 3.175 - 4TET C77 145 3.618 0.594 2.987 - 4TET C78 146 3.613 0.501 2.889 - 4TET C79 147 3.886 0.268 3.023 - 4TET C80 148 4.014 0.292 3.079 - 4TET C81 149 4.109 0.193 3.099 - 4TET C82 150 4.080 0.062 3.067 - 4TET C83 151 3.956 0.033 3.015 - 4TET C84 152 3.865 0.133 2.987 - 4TET C85 153 3.933 -0.108 2.962 - 4TET N4 154 3.932 -0.101 2.815 - 4TET C86 155 3.801 -0.160 3.010 - 4TET C87 156 3.815 0.266 2.722 - 4TET C88 157 3.807 0.177 2.612 - 4TET H58 158 3.473 0.123 2.605 - 4TET H59 159 3.484 0.271 2.791 - 4TET H60 160 3.859 0.471 3.187 - 4TET H61 161 3.655 0.875 3.247 - 4TET H62 162 3.526 0.763 3.202 - 4TET H63 163 3.624 0.839 3.074 - 4TET H64 164 3.550 0.677 2.967 - 4TET H65 165 3.556 0.512 2.797 - 4TET H66 166 4.035 0.393 3.114 - 4TET H67 167 4.208 0.218 3.135 - 4TET H68 168 4.155 -0.015 3.081 - 4TET H69 169 3.773 0.103 2.940 - 4TET H70 170 4.009 -0.180 2.994 - 4TET H71 171 3.868 -0.031 2.776 - 4TET H72 172 3.798 -0.270 3.011 - 4TET H73 173 3.717 -0.121 2.953 - 4TET H74 174 3.797 -0.130 3.116 - 4TET H75 175 3.911 0.313 2.736 - 4TET H76 176 3.900 0.161 2.557 - 5CAP C89 177 3.823 0.938 1.849 - 5CAP O9 178 3.802 0.986 1.986 - 5CAP H77 179 3.792 1.015 1.776 - 5CAP H78 180 3.764 0.848 1.831 - 5CAP H79 181 3.925 0.913 1.826 - 6CAP C90 182 4.258 -0.269 2.598 - 6CAP C91 183 4.277 -0.178 2.720 - 6CAP C92 184 4.331 -0.040 2.671 - 6CAP C93 185 4.385 -0.233 2.816 - 6CAP O10 186 4.158 -0.169 2.795 - 6CAP C94 187 4.043 -0.111 2.742 - 6CAP O11 188 4.032 -0.063 2.635 - 6CAP H80 189 4.199 -0.356 2.630 - 6CAP H81 190 4.353 -0.299 2.554 - 6CAP H82 191 4.190 -0.229 2.521 - 6CAP H83 192 4.285 -0.002 2.580 - 6CAP H84 193 4.433 -0.053 2.635 - 6CAP H85 194 4.323 0.031 2.753 - 6CAP H86 195 4.406 -0.156 2.889 - 6CAP H87 196 4.345 -0.318 2.873 - 6CAP H88 197 4.478 -0.263 2.766 - 4.32401 4.32401 4.32401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 177800.0 - 197 - 1TET C1 1 3.580 1.031 2.010 - 1TET O1 2 3.476 1.010 1.947 - 1TET C2 3 3.584 1.105 2.132 - 1TET C3 4 3.462 1.136 2.199 - 1TET C4 5 3.480 1.216 2.318 - 1TET C5 6 3.606 1.253 2.369 - 1TET C6 7 3.609 1.341 2.488 - 1TET C7 8 3.703 1.327 2.593 - 1TET C8 9 3.704 1.422 2.695 - 1TET C9 10 3.615 1.535 2.691 - 1TET O2 11 3.610 1.634 2.784 - 1TET C10 12 3.660 1.609 2.916 - 1TET C11 13 3.519 1.542 2.591 - 1TET C12 14 3.518 1.446 2.491 - 1TET C13 15 3.797 1.217 2.596 - 1TET C14 16 3.929 1.245 2.635 - 1TET C15 17 4.021 1.145 2.661 - 1TET C16 18 3.988 1.015 2.654 - 1TET C17 19 3.857 0.976 2.615 - 1TET C18 20 3.766 1.081 2.587 - 1TET C19 21 3.828 0.830 2.594 - 1TET N1 22 3.714 0.811 2.513 - 1TET C20 23 3.796 0.759 2.727 - 1TET C21 24 3.723 1.223 2.293 - 1TET C22 25 3.708 1.153 2.181 - 1TET H1 26 3.361 1.114 2.168 - 1TET H2 27 3.396 1.244 2.380 - 1TET H3 28 3.779 1.414 2.772 - 1TET H4 29 3.642 1.505 2.948 - 1TET H5 30 3.613 1.674 2.989 - 1TET H6 31 3.767 1.632 2.915 - 1TET H7 32 3.453 1.628 2.594 - 1TET H8 33 3.453 1.461 2.405 - 1TET H9 34 3.957 1.350 2.640 - 1TET H10 35 4.124 1.156 2.694 - 1TET H11 36 4.069 0.943 2.665 - 1TET H12 37 3.662 1.063 2.562 - 1TET H13 38 3.920 0.784 2.555 - 1TET H14 39 3.624 0.782 2.550 - 1TET H15 40 3.725 0.821 2.784 - 1TET H16 41 3.882 0.741 2.791 - 1TET H17 42 3.752 0.659 2.718 - 1TET H18 43 3.819 1.266 2.316 - 1TET H19 44 3.800 1.126 2.131 - 2TET C23 45 3.723 0.780 2.379 - 2TET O3 46 3.826 0.801 2.315 - 2TET C24 47 3.601 0.756 2.293 - 2TET C25 48 3.466 0.781 2.338 - 2TET C26 49 3.354 0.762 2.256 - 2TET C27 50 3.369 0.705 2.123 - 2TET C28 51 3.259 0.689 2.030 - 2TET C29 52 3.133 0.629 2.055 - 2TET C30 53 3.040 0.611 1.953 - 2TET C31 54 3.058 0.665 1.824 - 2TET O4 55 2.960 0.649 1.735 - 2TET C32 56 2.945 0.734 1.624 - 2TET C33 57 3.177 0.721 1.801 - 2TET C34 58 3.282 0.727 1.895 - 2TET C35 59 3.098 0.582 2.197 - 2TET C36 60 2.988 0.652 2.255 - 2TET C37 61 2.950 0.627 2.388 - 2TET C38 62 3.039 0.539 2.464 - 2TET C39 63 3.149 0.469 2.405 - 2TET C40 64 3.172 0.486 2.270 - 2TET C41 65 3.241 0.380 2.491 - 2TET N2 66 3.374 0.371 2.428 - 2TET C42 67 3.181 0.240 2.511 - 2TET C43 68 3.504 0.680 2.078 - 2TET C44 69 3.614 0.712 2.161 - 2TET H20 70 3.449 0.827 2.436 - 2TET H21 71 3.255 0.792 2.286 - 2TET H22 72 2.951 0.554 1.975 - 2TET H23 73 2.935 0.838 1.657 - 2TET H24 74 2.860 0.705 1.561 - 2TET H25 75 3.033 0.724 1.561 - 2TET H26 76 3.202 0.755 1.702 - 2TET H27 77 3.376 0.772 1.865 - 2TET H28 78 2.935 0.726 2.196 - 2TET H29 79 2.862 0.675 2.430 - 2TET H30 80 3.014 0.516 2.567 - 2TET H31 81 3.249 0.435 2.215 - 2TET H32 82 3.250 0.419 2.593 - 2TET H33 83 3.385 0.306 2.349 - 2TET H34 84 3.172 0.193 2.413 - 2TET H35 85 3.089 0.240 2.569 - 2TET H36 86 3.255 0.182 2.568 - 2TET H37 87 3.518 0.650 1.975 - 2TET H38 88 3.713 0.690 2.123 - 3TET C45 89 3.487 0.434 2.474 - 3TET O5 90 3.488 0.501 2.577 - 3TET C46 91 3.617 0.425 2.400 - 3TET C47 92 3.737 0.452 2.461 - 3TET C48 93 3.858 0.453 2.390 - 3TET C49 94 3.864 0.420 2.250 - 3TET C50 95 3.996 0.410 2.185 - 3TET C51 96 4.047 0.310 2.091 - 3TET C52 97 4.165 0.337 2.022 - 3TET C53 98 4.238 0.455 2.038 - 3TET O6 99 4.343 0.491 1.964 - 3TET C54 100 4.345 0.443 1.826 - 3TET C55 101 4.193 0.552 2.128 - 3TET C56 102 4.076 0.535 2.194 - 3TET C57 103 3.974 0.186 2.061 - 3TET C58 104 3.938 0.146 1.926 - 3TET C59 105 3.865 0.026 1.911 - 3TET C60 106 3.818 -0.045 2.023 - 3TET C61 107 3.859 -0.011 2.153 - 3TET C62 108 3.938 0.103 2.165 - 3TET C63 109 3.813 -0.096 2.266 - 3TET N3 110 3.801 -0.005 2.387 - 3TET C64 111 3.906 -0.207 2.288 - 3TET C65 112 3.743 0.379 2.189 - 3TET C66 113 3.621 0.384 2.263 - 3TET H39 114 3.745 0.482 2.565 - 3TET H40 115 3.944 0.478 2.450 - 3TET H41 116 4.194 0.260 1.951 - 3TET H42 117 4.392 0.345 1.816 - 3TET H43 118 4.409 0.512 1.770 - 3TET H44 119 4.245 0.445 1.782 - 3TET H45 120 4.258 0.640 2.130 - 3TET H46 121 4.037 0.620 2.248 - 3TET H47 122 3.961 0.200 1.836 - 3TET H48 123 3.840 0.005 1.808 - 3TET H49 124 3.762 -0.134 1.995 - 3TET H50 125 3.970 0.131 2.266 - 3TET H51 126 3.715 -0.132 2.232 - 3TET H52 127 3.881 -0.007 2.451 - 3TET H53 128 4.008 -0.171 2.308 - 3TET H54 129 3.907 -0.281 2.208 - 3TET H55 130 3.872 -0.261 2.376 - 3TET H56 131 3.747 0.362 2.082 - 3TET H57 132 3.526 0.369 2.212 - 4TET C67 133 3.684 0.041 2.439 - 4TET O7 134 3.582 0.044 2.373 - 4TET C68 135 3.687 0.115 2.569 - 4TET C69 136 3.570 0.148 2.632 - 4TET C70 137 3.566 0.226 2.752 - 4TET C71 138 3.685 0.272 2.803 - 4TET C72 139 3.696 0.357 2.923 - 4TET C73 140 3.785 0.327 3.034 - 4TET C74 141 3.803 0.428 3.133 - 4TET C75 142 3.737 0.547 3.123 - 4TET O8 143 3.750 0.638 3.221 - 4TET C76 144 3.742 0.778 3.189 - 4TET C77 145 3.643 0.570 3.017 - 4TET C78 146 3.623 0.472 2.921 - 4TET C79 147 3.875 0.211 3.035 - 4TET C80 148 4.012 0.222 3.084 - 4TET C81 149 4.109 0.123 3.071 - 4TET C82 150 4.063 0.002 3.024 - 4TET C83 151 3.927 -0.017 2.984 - 4TET C84 152 3.839 0.080 2.994 - 4TET C85 153 3.882 -0.156 2.932 - 4TET N4 154 3.881 -0.129 2.789 - 4TET C86 155 3.745 -0.202 2.968 - 4TET C87 156 3.807 0.241 2.736 - 4TET C88 157 3.804 0.167 2.624 - 4TET H58 158 3.479 0.121 2.581 - 4TET H59 159 3.468 0.246 2.795 - 4TET H60 160 3.861 0.420 3.225 - 4TET H61 161 3.817 0.837 3.242 - 4TET H62 162 3.649 0.832 3.210 - 4TET H63 163 3.761 0.799 3.083 - 4TET H64 164 3.578 0.657 3.011 - 4TET H65 165 3.557 0.496 2.838 - 4TET H66 166 4.049 0.319 3.117 - 4TET H67 167 4.211 0.143 3.100 - 4TET H68 168 4.127 -0.083 3.011 - 4TET H69 169 3.738 0.062 2.956 - 4TET H70 170 3.958 -0.229 2.963 - 4TET H71 171 3.812 -0.065 2.749 - 4TET H72 172 3.730 -0.309 2.953 - 4TET H73 173 3.671 -0.144 2.913 - 4TET H74 174 3.727 -0.183 3.075 - 4TET H75 175 3.905 0.283 2.760 - 4TET H76 176 3.898 0.156 2.570 - 5CAP C89 177 3.700 0.927 1.838 - 5CAP O9 178 3.701 1.000 1.961 - 5CAP H77 179 3.803 0.897 1.814 - 5CAP H78 180 3.662 0.993 1.760 - 5CAP H79 181 3.644 0.833 1.840 - 6CAP C90 182 4.214 -0.302 2.573 - 6CAP C91 183 4.225 -0.219 2.700 - 6CAP C92 184 4.294 -0.078 2.673 - 6CAP C93 185 4.316 -0.289 2.806 - 6CAP O10 186 4.103 -0.199 2.767 - 6CAP C94 187 3.994 -0.141 2.709 - 6CAP O11 188 3.993 -0.090 2.598 - 6CAP H80 189 4.149 -0.389 2.590 - 6CAP H81 190 4.310 -0.336 2.531 - 6CAP H82 191 4.164 -0.245 2.495 - 6CAP H83 192 4.240 -0.023 2.595 - 6CAP H84 193 4.401 -0.086 2.651 - 6CAP H85 194 4.287 -0.023 2.767 - 6CAP H86 195 4.347 -0.228 2.891 - 6CAP H87 196 4.271 -0.382 2.840 - 6CAP H88 197 4.412 -0.320 2.763 - 4.31944 4.31944 4.31944 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178200.0 - 197 - 1TET C1 1 3.284 1.140 2.154 - 1TET O1 2 3.191 1.095 2.224 - 1TET C2 3 3.399 1.190 2.234 - 1TET C3 4 3.416 1.135 2.364 - 1TET C4 5 3.524 1.173 2.444 - 1TET C5 6 3.619 1.269 2.394 - 1TET C6 7 3.718 1.330 2.486 - 1TET C7 8 3.856 1.334 2.464 - 1TET C8 9 3.940 1.417 2.542 - 1TET C9 10 3.883 1.486 2.649 - 1TET O2 11 3.966 1.568 2.721 - 1TET C10 12 3.906 1.689 2.766 - 1TET C11 13 3.744 1.476 2.673 - 1TET C12 14 3.662 1.401 2.594 - 1TET C13 15 3.920 1.264 2.348 - 1TET C14 16 4.011 1.330 2.262 - 1TET C15 17 4.081 1.261 2.162 - 1TET C16 18 4.055 1.120 2.145 - 1TET C17 19 3.969 1.053 2.235 - 1TET C18 20 3.892 1.127 2.331 - 1TET C19 21 3.951 0.900 2.228 - 1TET N1 22 3.812 0.875 2.198 - 1TET C20 23 3.988 0.834 2.363 - 1TET C21 24 3.601 1.322 2.261 - 1TET C22 25 3.491 1.284 2.183 - 1TET H1 26 3.339 1.070 2.404 - 1TET H2 27 3.529 1.132 2.544 - 1TET H3 28 4.045 1.426 2.524 - 1TET H4 29 3.839 1.737 2.693 - 1TET H5 30 3.982 1.760 2.800 - 1TET H6 31 3.847 1.660 2.852 - 1TET H7 32 3.699 1.532 2.753 - 1TET H8 33 3.554 1.390 2.605 - 1TET H9 34 4.037 1.431 2.292 - 1TET H10 35 4.164 1.305 2.108 - 1TET H11 36 4.108 1.061 2.070 - 1TET H12 37 3.812 1.081 2.387 - 1TET H13 38 4.010 0.850 2.150 - 1TET H14 39 3.744 0.892 2.272 - 1TET H15 40 4.094 0.851 2.386 - 1TET H16 41 3.970 0.727 2.351 - 1TET H17 42 3.926 0.864 2.447 - 1TET H18 43 3.673 1.388 2.213 - 1TET H19 44 3.483 1.334 2.087 - 2TET C23 45 3.768 0.798 2.096 - 2TET O3 46 3.847 0.759 2.009 - 2TET C24 47 3.631 0.747 2.081 - 2TET C25 48 3.604 0.642 1.996 - 2TET C26 49 3.475 0.592 1.981 - 2TET C27 50 3.368 0.653 2.047 - 2TET C28 51 3.228 0.602 2.029 - 2TET C29 52 3.130 0.599 2.130 - 2TET C30 53 2.998 0.560 2.092 - 2TET C31 54 2.967 0.523 1.968 - 2TET O4 55 2.845 0.487 1.920 - 2TET C32 56 2.734 0.461 2.012 - 2TET C33 57 3.067 0.519 1.871 - 2TET C34 58 3.193 0.559 1.902 - 2TET C35 59 3.149 0.641 2.269 - 2TET C36 60 3.100 0.767 2.310 - 2TET C37 61 3.137 0.818 2.430 - 2TET C38 62 3.218 0.747 2.517 - 2TET C39 63 3.256 0.612 2.488 - 2TET C40 64 3.227 0.561 2.359 - 2TET C41 65 3.340 0.534 2.590 - 2TET N2 66 3.463 0.477 2.544 - 2TET C42 67 3.260 0.421 2.650 - 2TET C43 68 3.391 0.760 2.130 - 2TET C44 69 3.525 0.808 2.149 - 2TET H20 70 3.683 0.587 1.946 - 2TET H21 71 3.460 0.501 1.924 - 2TET H22 72 2.919 0.559 2.168 - 2TET H23 73 2.761 0.401 2.099 - 2TET H24 74 2.651 0.417 1.954 - 2TET H25 75 2.695 0.558 2.046 - 2TET H26 76 3.040 0.490 1.770 - 2TET H27 77 3.272 0.566 1.827 - 2TET H28 78 3.036 0.824 2.244 - 2TET H29 79 3.098 0.917 2.452 - 2TET H30 80 3.249 0.793 2.611 - 2TET H31 81 3.256 0.461 2.330 - 2TET H32 82 3.358 0.602 2.674 - 2TET H33 83 3.463 0.424 2.457 - 2TET H34 84 3.311 0.366 2.730 - 2TET H35 85 3.230 0.353 2.571 - 2TET H36 86 3.175 0.462 2.704 - 2TET H37 87 3.307 0.810 2.178 - 2TET H38 88 3.550 0.889 2.217 - 3TET C45 89 3.585 0.494 2.604 - 3TET O5 90 3.588 0.528 2.720 - 3TET C46 91 3.712 0.492 2.528 - 3TET C47 92 3.837 0.481 2.593 - 3TET C48 93 3.953 0.454 2.523 - 3TET C49 94 3.953 0.450 2.383 - 3TET C50 95 4.072 0.411 2.301 - 3TET C51 96 4.062 0.323 2.184 - 3TET C52 97 4.181 0.273 2.127 - 3TET C53 98 4.303 0.302 2.179 - 3TET O6 99 4.410 0.245 2.122 - 3TET C54 100 4.521 0.208 2.203 - 3TET C55 101 4.311 0.389 2.289 - 3TET C56 102 4.198 0.447 2.344 - 3TET C57 103 3.933 0.277 2.131 - 3TET C58 104 3.886 0.324 2.004 - 3TET C59 105 3.758 0.281 1.955 - 3TET C60 106 3.674 0.201 2.034 - 3TET C61 107 3.721 0.147 2.161 - 3TET C62 108 3.851 0.184 2.203 - 3TET C63 109 3.637 0.047 2.242 - 3TET N3 110 3.651 0.063 2.389 - 3TET C64 111 3.678 -0.100 2.209 - 3TET C65 112 3.835 0.485 2.315 - 3TET C66 113 3.710 0.497 2.386 - 3TET H39 114 3.835 0.488 2.701 - 3TET H40 115 4.044 0.428 2.577 - 3TET H41 116 4.179 0.208 2.040 - 3TET H42 117 4.502 0.151 2.295 - 3TET H43 118 4.575 0.297 2.236 - 3TET H44 119 4.589 0.149 2.141 - 3TET H45 120 4.412 0.415 2.321 - 3TET H46 121 4.203 0.512 2.429 - 3TET H47 122 3.943 0.397 1.947 - 3TET H48 123 3.722 0.310 1.856 - 3TET H49 124 3.574 0.171 2.006 - 3TET H50 125 3.886 0.143 2.297 - 3TET H51 126 3.533 0.061 2.210 - 3TET H52 127 3.726 0.018 2.438 - 3TET H53 128 3.647 -0.128 2.109 - 3TET H54 129 3.627 -0.163 2.281 - 3TET H55 130 3.786 -0.109 2.229 - 3TET H56 131 3.843 0.504 2.207 - 3TET H57 132 3.624 0.517 2.324 - 4TET C67 133 3.570 0.150 2.461 - 4TET O7 134 3.471 0.206 2.413 - 4TET C68 135 3.596 0.160 2.602 - 4TET C69 136 3.492 0.162 2.697 - 4TET C70 137 3.518 0.157 2.833 - 4TET C71 138 3.657 0.163 2.880 - 4TET C72 139 3.682 0.177 3.021 - 4TET C73 140 3.792 0.115 3.095 - 4TET C74 141 3.801 0.140 3.232 - 4TET C75 142 3.706 0.213 3.305 - 4TET O8 143 3.734 0.239 3.437 - 4TET C76 144 3.639 0.312 3.517 - 4TET C77 145 3.597 0.265 3.237 - 4TET C78 146 3.585 0.252 3.104 - 4TET C79 147 3.899 0.027 3.032 - 4TET C80 148 4.038 0.047 3.062 - 4TET C81 149 4.134 -0.038 3.005 - 4TET C82 150 4.092 -0.130 2.913 - 4TET C83 151 3.956 -0.146 2.880 - 4TET C84 152 3.863 -0.064 2.941 - 4TET C85 153 3.924 -0.251 2.766 - 4TET N4 154 3.878 -0.190 2.643 - 4TET C86 155 3.804 -0.344 2.813 - 4TET C87 156 3.759 0.174 2.786 - 4TET C88 157 3.725 0.169 2.648 - 4TET H58 158 3.389 0.165 2.663 - 4TET H59 159 3.438 0.148 2.907 - 4TET H60 160 3.885 0.104 3.289 - 4TET H61 161 3.617 0.409 3.470 - 4TET H62 162 3.682 0.332 3.615 - 4TET H63 163 3.554 0.248 3.540 - 4TET H64 164 3.524 0.333 3.280 - 4TET H65 165 3.508 0.304 3.048 - 4TET H66 166 4.062 0.128 3.131 - 4TET H67 167 4.242 -0.023 3.011 - 4TET H68 168 4.165 -0.188 2.856 - 4TET H69 169 3.757 -0.077 2.919 - 4TET H70 170 4.010 -0.318 2.758 - 4TET H71 171 3.793 -0.223 2.597 - 4TET H72 172 3.815 -0.383 2.915 - 4TET H73 173 3.793 -0.430 2.746 - 4TET H74 174 3.716 -0.279 2.801 - 4TET H75 175 3.862 0.174 2.816 - 4TET H76 176 3.809 0.161 2.579 - 5CAP C89 177 3.205 1.086 1.938 - 5CAP O9 178 3.279 1.174 2.023 - 5CAP H77 179 3.192 1.123 1.837 - 5CAP H78 180 3.104 1.064 1.978 - 5CAP H79 181 3.265 0.996 1.928 - 6CAP C90 182 4.142 0.108 2.602 - 6CAP C91 183 4.187 -0.024 2.542 - 6CAP C92 184 4.328 -0.063 2.581 - 6CAP C93 185 4.191 -0.010 2.386 - 6CAP O10 186 4.101 -0.131 2.592 - 6CAP C94 187 3.971 -0.140 2.555 - 6CAP O11 188 3.922 -0.098 2.451 - 6CAP H80 189 4.051 0.144 2.556 - 6CAP H81 190 4.228 0.176 2.595 - 6CAP H82 191 4.117 0.098 2.708 - 6CAP H83 192 4.402 0.015 2.566 - 6CAP H84 193 4.369 -0.154 2.533 - 6CAP H85 194 4.329 -0.081 2.688 - 6CAP H86 195 4.283 0.043 2.357 - 6CAP H87 196 4.190 -0.105 2.333 - 6CAP H88 197 4.107 0.043 2.343 - 4.31053 4.31053 4.31053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178800.0 - 197 - 1TET C1 1 3.593 1.046 2.081 - 1TET O1 2 3.480 1.056 2.032 - 1TET C2 3 3.625 1.107 2.212 - 1TET C3 4 3.528 1.161 2.300 - 1TET C4 5 3.560 1.227 2.423 - 1TET C5 6 3.687 1.218 2.472 - 1TET C6 7 3.717 1.278 2.600 - 1TET C7 8 3.817 1.233 2.695 - 1TET C8 9 3.839 1.302 2.815 - 1TET C9 10 3.783 1.430 2.838 - 1TET O2 11 3.806 1.509 2.943 - 1TET C10 12 3.924 1.492 3.026 - 1TET C11 13 3.700 1.483 2.739 - 1TET C12 14 3.664 1.406 2.627 - 1TET C13 15 3.893 1.103 2.682 - 1TET C14 16 4.034 1.095 2.698 - 1TET C15 17 4.101 0.969 2.689 - 1TET C16 18 4.034 0.858 2.647 - 1TET C17 19 3.891 0.856 2.637 - 1TET C18 20 3.826 0.985 2.650 - 1TET C19 21 3.811 0.728 2.619 - 1TET N1 22 3.700 0.749 2.527 - 1TET C20 23 3.743 0.676 2.747 - 1TET C21 24 3.781 1.159 2.387 - 1TET C22 25 3.753 1.100 2.264 - 1TET H1 26 3.425 1.166 2.270 - 1TET H2 27 3.481 1.272 2.483 - 1TET H3 28 3.898 1.252 2.892 - 1TET H4 29 4.008 1.504 2.959 - 1TET H5 30 3.931 1.397 3.080 - 1TET H6 31 3.932 1.568 3.105 - 1TET H7 32 3.655 1.579 2.764 - 1TET H8 33 3.596 1.448 2.553 - 1TET H9 34 4.090 1.186 2.717 - 1TET H10 35 4.209 0.972 2.705 - 1TET H11 36 4.087 0.766 2.622 - 1TET H12 37 3.718 0.987 2.644 - 1TET H13 38 3.879 0.651 2.582 - 1TET H14 39 3.613 0.707 2.558 - 1TET H15 40 3.711 0.757 2.813 - 1TET H16 41 3.812 0.613 2.804 - 1TET H17 42 3.661 0.609 2.722 - 1TET H18 43 3.886 1.162 2.414 - 1TET H19 44 3.827 1.042 2.210 - 2TET C23 45 3.723 0.766 2.385 - 2TET O3 46 3.835 0.763 2.344 - 2TET C24 47 3.609 0.765 2.294 - 2TET C25 48 3.486 0.814 2.328 - 2TET C26 49 3.374 0.803 2.243 - 2TET C27 50 3.385 0.740 2.116 - 2TET C28 51 3.264 0.721 2.031 - 2TET C29 52 3.137 0.666 2.063 - 2TET C30 53 3.036 0.659 1.967 - 2TET C31 54 3.058 0.694 1.837 - 2TET O4 55 2.967 0.688 1.736 - 2TET C32 56 2.837 0.625 1.756 - 2TET C33 57 3.184 0.740 1.799 - 2TET C34 58 3.285 0.756 1.895 - 2TET C35 59 3.103 0.613 2.195 - 2TET C36 60 2.994 0.660 2.270 - 2TET C37 61 2.972 0.608 2.397 - 2TET C38 62 3.052 0.510 2.449 - 2TET C39 63 3.167 0.463 2.382 - 2TET C40 64 3.189 0.517 2.253 - 2TET C41 65 3.260 0.364 2.452 - 2TET N2 66 3.385 0.349 2.371 - 2TET C42 67 3.183 0.233 2.466 - 2TET C43 68 3.512 0.700 2.077 - 2TET C44 69 3.621 0.713 2.165 - 2TET H20 70 3.480 0.859 2.427 - 2TET H21 71 3.273 0.831 2.273 - 2TET H22 72 2.938 0.619 1.993 - 2TET H23 73 2.779 0.638 1.664 - 2TET H24 74 2.780 0.676 1.834 - 2TET H25 75 2.860 0.522 1.782 - 2TET H26 76 3.218 0.765 1.699 - 2TET H27 77 3.381 0.791 1.857 - 2TET H28 78 2.932 0.738 2.226 - 2TET H29 79 2.886 0.653 2.444 - 2TET H30 80 3.039 0.481 2.553 - 2TET H31 81 3.278 0.488 2.198 - 2TET H32 82 3.287 0.394 2.554 - 2TET H33 83 3.378 0.285 2.292 - 2TET H34 84 3.109 0.245 2.545 - 2TET H35 85 3.259 0.158 2.489 - 2TET H36 86 3.135 0.195 2.375 - 2TET H37 87 3.529 0.658 1.979 - 2TET H38 88 3.712 0.669 2.124 - 3TET C45 89 3.500 0.420 2.398 - 3TET O5 90 3.503 0.504 2.490 - 3TET C46 91 3.615 0.398 2.307 - 3TET C47 92 3.744 0.447 2.343 - 3TET C48 93 3.848 0.445 2.250 - 3TET C49 94 3.836 0.373 2.135 - 3TET C50 95 3.951 0.368 2.033 - 3TET C51 96 3.995 0.251 1.959 - 3TET C52 97 4.101 0.260 1.864 - 3TET C53 98 4.174 0.382 1.846 - 3TET O6 99 4.272 0.407 1.758 - 3TET C54 100 4.336 0.289 1.709 - 3TET C55 101 4.128 0.492 1.919 - 3TET C56 102 4.025 0.484 2.014 - 3TET C57 103 3.932 0.123 1.977 - 3TET C58 104 3.890 0.047 1.871 - 3TET C59 105 3.824 -0.076 1.902 - 3TET C60 106 3.818 -0.126 2.032 - 3TET C61 107 3.864 -0.050 2.144 - 3TET C62 108 3.921 0.073 2.110 - 3TET C63 109 3.845 -0.105 2.285 - 3TET N3 110 3.811 0.002 2.380 - 3TET C64 111 3.969 -0.171 2.336 - 3TET C65 112 3.713 0.309 2.105 - 3TET C66 113 3.601 0.317 2.192 - 3TET H39 114 3.752 0.507 2.434 - 3TET H40 115 3.935 0.502 2.278 - 3TET H41 116 4.133 0.168 1.817 - 3TET H42 117 4.377 0.217 1.780 - 3TET H43 118 4.418 0.318 1.643 - 3TET H44 119 4.268 0.235 1.644 - 3TET H45 120 4.179 0.586 1.902 - 3TET H46 121 3.996 0.581 2.054 - 3TET H47 122 3.882 0.089 1.771 - 3TET H48 123 3.778 -0.132 1.820 - 3TET H49 124 3.766 -0.220 2.042 - 3TET H50 125 3.967 0.127 2.193 - 3TET H51 126 3.763 -0.177 2.280 - 3TET H52 127 3.887 0.044 2.432 - 3TET H53 128 3.944 -0.220 2.431 - 3TET H54 129 4.051 -0.102 2.360 - 3TET H55 130 4.007 -0.245 2.266 - 3TET H56 131 3.705 0.249 2.015 - 3TET H57 132 3.511 0.264 2.166 - 4TET C67 133 3.682 0.042 2.422 - 4TET O7 134 3.583 -0.009 2.365 - 4TET C68 135 3.664 0.134 2.539 - 4TET C69 136 3.534 0.137 2.609 - 4TET C70 137 3.517 0.214 2.723 - 4TET C71 138 3.616 0.302 2.769 - 4TET C72 139 3.592 0.387 2.887 - 4TET C73 140 3.679 0.391 2.996 - 4TET C74 141 3.658 0.487 3.101 - 4TET C75 142 3.550 0.579 3.096 - 4TET O8 143 3.543 0.668 3.200 - 4TET C76 144 3.473 0.789 3.172 - 4TET C77 145 3.457 0.567 2.986 - 4TET C78 146 3.479 0.474 2.884 - 4TET C79 147 3.805 0.308 2.999 - 4TET C80 148 3.926 0.367 3.036 - 4TET C81 149 4.046 0.288 3.043 - 4TET C82 150 4.035 0.151 3.015 - 4TET C83 151 3.916 0.086 2.981 - 4TET C84 152 3.802 0.167 2.975 - 4TET C85 153 3.917 -0.060 2.933 - 4TET N4 154 3.904 -0.061 2.788 - 4TET C86 155 3.806 -0.154 2.985 - 4TET C87 156 3.736 0.310 2.701 - 4TET C88 157 3.765 0.218 2.591 - 4TET H58 158 3.450 0.079 2.574 - 4TET H59 159 3.421 0.215 2.775 - 4TET H60 160 3.732 0.494 3.181 - 4TET H61 161 3.509 0.853 3.253 - 4TET H62 162 3.365 0.783 3.172 - 4TET H63 163 3.511 0.835 3.080 - 4TET H64 164 3.378 0.639 2.977 - 4TET H65 165 3.417 0.465 2.795 - 4TET H66 166 3.927 0.472 3.060 - 4TET H67 167 4.142 0.333 3.062 - 4TET H68 168 4.124 0.089 3.013 - 4TET H69 169 3.705 0.124 2.951 - 4TET H70 170 4.009 -0.113 2.964 - 4TET H71 171 3.818 -0.029 2.742 - 4TET H72 172 3.825 -0.172 3.091 - 4TET H73 173 3.808 -0.252 2.937 - 4TET H74 174 3.712 -0.099 2.967 - 4TET H75 175 3.811 0.376 2.744 - 4TET H76 176 3.866 0.215 2.552 - 5CAP C89 177 3.678 0.963 1.880 - 5CAP O9 178 3.703 1.006 2.014 - 5CAP H77 179 3.769 0.916 1.839 - 5CAP H78 180 3.651 1.042 1.809 - 5CAP H79 181 3.600 0.886 1.880 - 6CAP C90 182 4.295 -0.060 2.593 - 6CAP C91 183 4.266 0.006 2.723 - 6CAP C92 184 4.253 0.160 2.708 - 6CAP C93 185 4.370 -0.029 2.833 - 6CAP O10 186 4.145 -0.046 2.777 - 6CAP C94 187 4.020 -0.032 2.719 - 6CAP O11 188 3.998 0.013 2.609 - 6CAP H80 189 4.311 -0.166 2.614 - 6CAP H81 190 4.391 -0.024 2.557 - 6CAP H82 191 4.216 -0.055 2.516 - 6CAP H83 192 4.167 0.183 2.642 - 6CAP H84 193 4.345 0.202 2.668 - 6CAP H85 194 4.234 0.205 2.805 - 6CAP H86 195 4.363 0.036 2.920 - 6CAP H87 196 4.356 -0.131 2.871 - 6CAP H88 197 4.467 -0.003 2.788 - 4.32565 4.32565 4.32565 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 179200.0 - 197 - 1TET C1 1 3.647 1.058 2.048 - 1TET O1 2 3.537 1.047 1.988 - 1TET C2 3 3.650 1.128 2.178 - 1TET C3 4 3.525 1.176 2.231 - 1TET C4 5 3.514 1.232 2.352 - 1TET C5 6 3.632 1.250 2.432 - 1TET C6 7 3.622 1.313 2.565 - 1TET C7 8 3.709 1.279 2.675 - 1TET C8 9 3.699 1.358 2.790 - 1TET C9 10 3.609 1.467 2.797 - 1TET O2 11 3.606 1.537 2.912 - 1TET C10 12 3.498 1.624 2.927 - 1TET C11 13 3.531 1.501 2.686 - 1TET C12 14 3.534 1.421 2.571 - 1TET C13 15 3.805 1.174 2.669 - 1TET C14 16 3.939 1.203 2.690 - 1TET C15 17 4.042 1.109 2.663 - 1TET C16 18 4.002 0.980 2.636 - 1TET C17 19 3.869 0.942 2.638 - 1TET C18 20 3.769 1.038 2.666 - 1TET C19 21 3.845 0.794 2.617 - 1TET N1 22 3.737 0.779 2.512 - 1TET C20 23 3.804 0.717 2.745 - 1TET C21 24 3.758 1.226 2.371 - 1TET C22 25 3.764 1.170 2.249 - 1TET H1 26 3.428 1.157 2.187 - 1TET H2 27 3.413 1.250 2.389 - 1TET H3 28 3.763 1.338 2.876 - 1TET H4 29 3.488 1.664 3.029 - 1TET H5 30 3.402 1.576 2.904 - 1TET H6 31 3.519 1.711 2.863 - 1TET H7 32 3.479 1.594 2.674 - 1TET H8 33 3.475 1.457 2.489 - 1TET H9 34 3.959 1.308 2.705 - 1TET H10 35 4.147 1.130 2.659 - 1TET H11 36 4.088 0.915 2.619 - 1TET H12 37 3.664 1.014 2.656 - 1TET H13 38 3.938 0.742 2.591 - 1TET H14 39 3.646 0.747 2.546 - 1TET H15 40 3.823 0.611 2.726 - 1TET H16 41 3.697 0.730 2.760 - 1TET H17 42 3.855 0.747 2.837 - 1TET H18 43 3.850 1.245 2.426 - 1TET H19 44 3.861 1.146 2.205 - 2TET C23 45 3.757 0.772 2.372 - 2TET O3 46 3.875 0.766 2.334 - 2TET C24 47 3.639 0.763 2.284 - 2TET C25 48 3.515 0.805 2.335 - 2TET C26 49 3.400 0.793 2.252 - 2TET C27 50 3.409 0.744 2.120 - 2TET C28 51 3.296 0.732 2.025 - 2TET C29 52 3.161 0.679 2.046 - 2TET C30 53 3.064 0.684 1.938 - 2TET C31 54 3.101 0.724 1.809 - 2TET O4 55 3.020 0.717 1.695 - 2TET C32 56 2.948 0.594 1.672 - 2TET C33 57 3.230 0.786 1.796 - 2TET C34 58 3.322 0.787 1.898 - 2TET C35 59 3.122 0.623 2.174 - 2TET C36 60 3.018 0.685 2.241 - 2TET C37 61 2.982 0.645 2.373 - 2TET C38 62 3.052 0.537 2.434 - 2TET C39 63 3.163 0.479 2.368 - 2TET C40 64 3.199 0.526 2.243 - 2TET C41 65 3.241 0.373 2.440 - 2TET N2 66 3.377 0.363 2.384 - 2TET C42 67 3.182 0.238 2.431 - 2TET C43 68 3.538 0.703 2.076 - 2TET C44 69 3.650 0.711 2.157 - 2TET H20 70 3.500 0.845 2.434 - 2TET H21 71 3.302 0.814 2.294 - 2TET H22 72 2.962 0.647 1.946 - 2TET H23 73 2.845 0.598 1.708 - 2TET H24 74 3.000 0.506 1.711 - 2TET H25 75 2.946 0.568 1.565 - 2TET H26 76 3.264 0.833 1.703 - 2TET H27 77 3.419 0.832 1.884 - 2TET H28 78 2.961 0.764 2.192 - 2TET H29 79 2.894 0.694 2.414 - 2TET H30 80 3.032 0.499 2.534 - 2TET H31 81 3.283 0.485 2.189 - 2TET H32 82 3.247 0.398 2.547 - 2TET H33 83 3.385 0.287 2.316 - 2TET H34 84 3.082 0.230 2.471 - 2TET H35 85 3.248 0.158 2.467 - 2TET H36 86 3.165 0.201 2.328 - 2TET H37 87 3.556 0.669 1.975 - 2TET H38 88 3.745 0.672 2.123 - 3TET C45 89 3.489 0.440 2.412 - 3TET O5 90 3.467 0.529 2.493 - 3TET C46 91 3.614 0.428 2.342 - 3TET C47 92 3.734 0.455 2.403 - 3TET C48 93 3.852 0.434 2.342 - 3TET C49 94 3.858 0.389 2.207 - 3TET C50 95 3.985 0.381 2.132 - 3TET C51 96 4.016 0.268 2.053 - 3TET C52 97 4.131 0.281 1.973 - 3TET C53 98 4.227 0.390 1.990 - 3TET O6 99 4.347 0.408 1.919 - 3TET C54 100 4.373 0.319 1.816 - 3TET C55 101 4.183 0.499 2.068 - 3TET C56 102 4.065 0.491 2.137 - 3TET C57 103 3.940 0.137 2.035 - 3TET C58 104 3.929 0.070 1.912 - 3TET C59 105 3.856 -0.050 1.902 - 3TET C60 106 3.811 -0.115 2.021 - 3TET C61 107 3.829 -0.054 2.148 - 3TET C62 108 3.890 0.073 2.152 - 3TET C63 109 3.777 -0.125 2.270 - 3TET N3 110 3.770 -0.041 2.386 - 3TET C64 111 3.871 -0.240 2.299 - 3TET C65 112 3.734 0.353 2.152 - 3TET C66 113 3.612 0.370 2.215 - 3TET H39 114 3.724 0.502 2.500 - 3TET H40 115 3.942 0.459 2.398 - 3TET H41 116 4.154 0.196 1.907 - 3TET H42 117 4.367 0.215 1.847 - 3TET H43 118 4.471 0.338 1.773 - 3TET H44 119 4.294 0.335 1.742 - 3TET H45 120 4.243 0.590 2.068 - 3TET H46 121 4.030 0.573 2.199 - 3TET H47 122 3.962 0.114 1.819 - 3TET H48 123 3.832 -0.099 1.809 - 3TET H49 124 3.760 -0.211 2.019 - 3TET H50 125 3.900 0.124 2.247 - 3TET H51 126 3.678 -0.165 2.244 - 3TET H52 127 3.841 -0.057 2.457 - 3TET H53 128 3.827 -0.310 2.371 - 3TET H54 129 3.957 -0.206 2.357 - 3TET H55 130 3.908 -0.294 2.212 - 3TET H56 131 3.739 0.305 2.055 - 3TET H57 132 3.524 0.341 2.161 - 4TET C67 133 3.665 0.049 2.410 - 4TET O7 134 3.563 0.055 2.337 - 4TET C68 135 3.665 0.135 2.528 - 4TET C69 136 3.551 0.167 2.602 - 4TET C70 137 3.557 0.246 2.716 - 4TET C71 138 3.673 0.303 2.765 - 4TET C72 139 3.668 0.397 2.881 - 4TET C73 140 3.761 0.391 2.985 - 4TET C74 141 3.755 0.486 3.093 - 4TET C75 142 3.649 0.578 3.095 - 4TET O8 143 3.638 0.682 3.190 - 4TET C76 144 3.713 0.667 3.314 - 4TET C77 145 3.554 0.581 2.993 - 4TET C78 146 3.566 0.496 2.883 - 4TET C79 147 3.864 0.291 3.001 - 4TET C80 148 4.000 0.329 3.010 - 4TET C81 149 4.105 0.233 3.021 - 4TET C82 150 4.071 0.096 3.011 - 4TET C83 151 3.942 0.052 2.989 - 4TET C84 152 3.841 0.148 2.981 - 4TET C85 153 3.912 -0.093 2.962 - 4TET N4 154 3.878 -0.113 2.820 - 4TET C86 155 3.802 -0.150 3.060 - 4TET C87 156 3.786 0.285 2.685 - 4TET C88 157 3.789 0.192 2.574 - 4TET H58 158 3.461 0.118 2.568 - 4TET H59 159 3.463 0.252 2.770 - 4TET H60 160 3.834 0.476 3.165 - 4TET H61 161 3.816 0.700 3.300 - 4TET H62 162 3.714 0.565 3.355 - 4TET H63 163 3.657 0.730 3.385 - 4TET H64 164 3.484 0.663 3.000 - 4TET H65 165 3.493 0.507 2.803 - 4TET H66 166 4.024 0.434 3.020 - 4TET H67 167 4.212 0.252 3.031 - 4TET H68 168 4.144 0.016 3.007 - 4TET H69 169 3.741 0.115 2.958 - 4TET H70 170 3.996 -0.157 2.989 - 4TET H71 171 3.796 -0.061 2.787 - 4TET H72 172 3.856 -0.158 3.155 - 4TET H73 173 3.772 -0.247 3.021 - 4TET H74 174 3.716 -0.082 3.059 - 4TET H75 175 3.881 0.325 2.719 - 4TET H76 176 3.883 0.183 2.521 - 5CAP C89 177 3.763 0.970 1.866 - 5CAP O9 178 3.768 1.025 1.993 - 5CAP H77 179 3.718 1.046 1.802 - 5CAP H78 180 3.701 0.879 1.868 - 5CAP H79 181 3.862 0.940 1.832 - 6CAP C90 182 4.225 -0.240 2.575 - 6CAP C91 183 4.214 -0.140 2.687 - 6CAP C92 184 4.218 -0.001 2.636 - 6CAP C93 185 4.338 -0.148 2.776 - 6CAP O10 186 4.101 -0.164 2.773 - 6CAP C94 187 3.976 -0.130 2.726 - 6CAP O11 188 3.939 -0.123 2.612 - 6CAP H80 189 4.266 -0.336 2.610 - 6CAP H81 190 4.296 -0.205 2.498 - 6CAP H82 191 4.132 -0.261 2.522 - 6CAP H83 192 4.135 0.010 2.565 - 6CAP H84 193 4.309 0.016 2.578 - 6CAP H85 194 4.203 0.071 2.717 - 6CAP H86 195 4.350 -0.243 2.827 - 6CAP H87 196 4.423 -0.135 2.709 - 6CAP H88 197 4.330 -0.073 2.855 - 4.32686 4.32686 4.32686 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 179400.0 - 197 - 1TET C1 1 3.618 1.050 2.051 - 1TET O1 2 3.502 1.026 2.018 - 1TET C2 3 3.646 1.102 2.183 - 1TET C3 4 3.541 1.142 2.269 - 1TET C4 5 3.567 1.197 2.396 - 1TET C5 6 3.703 1.214 2.442 - 1TET C6 7 3.728 1.274 2.575 - 1TET C7 8 3.827 1.221 2.663 - 1TET C8 9 3.849 1.296 2.782 - 1TET C9 10 3.789 1.421 2.806 - 1TET O2 11 3.816 1.486 2.924 - 1TET C10 12 3.779 1.626 2.948 - 1TET C11 13 3.697 1.465 2.714 - 1TET C12 14 3.666 1.398 2.596 - 1TET C13 15 3.898 1.096 2.647 - 1TET C14 16 4.042 1.082 2.654 - 1TET C15 17 4.097 0.952 2.644 - 1TET C16 18 4.017 0.839 2.611 - 1TET C17 19 3.882 0.858 2.597 - 1TET C18 20 3.823 0.984 2.614 - 1TET C19 21 3.791 0.737 2.575 - 1TET N1 22 3.677 0.769 2.486 - 1TET C20 23 3.731 0.681 2.707 - 1TET C21 24 3.806 1.172 2.357 - 1TET C22 25 3.778 1.119 2.234 - 1TET H1 26 3.440 1.115 2.240 - 1TET H2 27 3.487 1.216 2.467 - 1TET H3 28 3.916 1.258 2.857 - 1TET H4 29 3.813 1.694 2.869 - 1TET H5 30 3.830 1.653 3.041 - 1TET H6 31 3.673 1.641 2.962 - 1TET H7 32 3.645 1.560 2.729 - 1TET H8 33 3.597 1.439 2.523 - 1TET H9 34 4.096 1.171 2.685 - 1TET H10 35 4.204 0.931 2.652 - 1TET H11 36 4.061 0.739 2.606 - 1TET H12 37 3.716 0.989 2.600 - 1TET H13 38 3.858 0.664 2.528 - 1TET H14 39 3.586 0.752 2.530 - 1TET H15 40 3.668 0.599 2.672 - 1TET H16 41 3.666 0.754 2.757 - 1TET H17 42 3.807 0.636 2.772 - 1TET H18 43 3.908 1.189 2.391 - 1TET H19 44 3.864 1.105 2.169 - 2TET C23 45 3.687 0.770 2.346 - 2TET O3 46 3.795 0.782 2.289 - 2TET C24 47 3.562 0.750 2.263 - 2TET C25 48 3.574 0.689 2.134 - 2TET C26 49 3.460 0.668 2.054 - 2TET C27 50 3.331 0.718 2.099 - 2TET C28 51 3.216 0.716 2.012 - 2TET C29 52 3.088 0.666 2.045 - 2TET C30 53 2.984 0.683 1.951 - 2TET C31 54 3.004 0.733 1.825 - 2TET O4 55 2.897 0.738 1.741 - 2TET C32 56 2.936 0.750 1.600 - 2TET C33 57 3.131 0.779 1.797 - 2TET C34 58 3.236 0.770 1.886 - 2TET C35 59 3.062 0.590 2.167 - 2TET C36 60 2.939 0.623 2.233 - 2TET C37 61 2.917 0.574 2.362 - 2TET C38 62 3.008 0.488 2.425 - 2TET C39 63 3.124 0.450 2.361 - 2TET C40 64 3.150 0.507 2.233 - 2TET C41 65 3.219 0.352 2.426 - 2TET N2 66 3.348 0.340 2.364 - 2TET C42 67 3.159 0.210 2.421 - 2TET C43 68 3.327 0.776 2.228 - 2TET C44 69 3.436 0.797 2.310 - 2TET H20 70 3.670 0.669 2.090 - 2TET H21 71 3.454 0.626 1.955 - 2TET H22 72 2.884 0.649 1.973 - 2TET H23 73 2.955 0.856 1.582 - 2TET H24 74 2.861 0.715 1.529 - 2TET H25 75 3.027 0.690 1.586 - 2TET H26 76 3.153 0.833 1.705 - 2TET H27 77 3.331 0.812 1.858 - 2TET H28 78 2.870 0.696 2.193 - 2TET H29 79 2.823 0.605 2.408 - 2TET H30 80 2.990 0.443 2.522 - 2TET H31 81 3.243 0.481 2.182 - 2TET H32 82 3.227 0.382 2.532 - 2TET H33 83 3.359 0.264 2.297 - 2TET H34 84 3.226 0.143 2.475 - 2TET H35 85 3.153 0.178 2.316 - 2TET H36 86 3.061 0.197 2.468 - 2TET H37 87 3.233 0.816 2.264 - 2TET H38 88 3.436 0.848 2.407 - 3TET C45 89 3.462 0.412 2.395 - 3TET O5 90 3.457 0.508 2.467 - 3TET C46 91 3.586 0.381 2.326 - 3TET C47 92 3.709 0.424 2.380 - 3TET C48 93 3.826 0.410 2.314 - 3TET C49 94 3.831 0.348 2.188 - 3TET C50 95 3.958 0.352 2.108 - 3TET C51 96 4.001 0.238 2.030 - 3TET C52 97 4.113 0.255 1.947 - 3TET C53 98 4.184 0.376 1.941 - 3TET O6 99 4.280 0.373 1.842 - 3TET C54 100 4.388 0.468 1.857 - 3TET C55 101 4.146 0.483 2.019 - 3TET C56 102 4.029 0.479 2.098 - 3TET C57 103 3.946 0.104 2.046 - 3TET C58 104 3.908 0.036 1.931 - 3TET C59 105 3.850 -0.094 1.939 - 3TET C60 106 3.818 -0.150 2.063 - 3TET C61 107 3.852 -0.080 2.183 - 3TET C62 108 3.920 0.042 2.175 - 3TET C63 109 3.830 -0.141 2.311 - 3TET N3 110 3.808 -0.034 2.416 - 3TET C64 111 3.961 -0.217 2.350 - 3TET C65 112 3.712 0.302 2.132 - 3TET C66 113 3.595 0.320 2.203 - 3TET H39 114 3.704 0.477 2.476 - 3TET H40 115 3.915 0.456 2.355 - 3TET H41 116 4.168 0.177 1.896 - 3TET H42 117 4.353 0.571 1.837 - 3TET H43 118 4.467 0.444 1.785 - 3TET H44 119 4.424 0.468 1.961 - 3TET H45 120 4.187 0.584 2.017 - 3TET H46 121 3.982 0.565 2.145 - 3TET H47 122 3.922 0.082 1.833 - 3TET H48 123 3.825 -0.149 1.849 - 3TET H49 124 3.782 -0.252 2.059 - 3TET H50 125 3.952 0.091 2.266 - 3TET H51 126 3.744 -0.207 2.308 - 3TET H52 127 3.885 -0.020 2.482 - 3TET H53 128 3.975 -0.296 2.276 - 3TET H54 129 3.953 -0.266 2.448 - 3TET H55 130 4.044 -0.147 2.341 - 3TET H56 131 3.717 0.248 2.037 - 3TET H57 132 3.507 0.284 2.149 - 4TET C67 133 3.689 0.022 2.442 - 4TET O7 134 3.594 -0.024 2.381 - 4TET C68 135 3.670 0.117 2.551 - 4TET C69 136 3.545 0.130 2.614 - 4TET C70 137 3.530 0.217 2.725 - 4TET C71 138 3.635 0.300 2.770 - 4TET C72 139 3.612 0.391 2.887 - 4TET C73 140 3.703 0.400 2.994 - 4TET C74 141 3.670 0.487 3.098 - 4TET C75 142 3.557 0.567 3.102 - 4TET O8 143 3.527 0.655 3.196 - 4TET C76 144 3.605 0.674 3.313 - 4TET C77 145 3.466 0.551 2.998 - 4TET C78 146 3.495 0.461 2.886 - 4TET C79 147 3.833 0.327 2.994 - 4TET C80 148 3.947 0.404 3.012 - 4TET C81 149 4.072 0.349 3.016 - 4TET C82 150 4.085 0.206 3.012 - 4TET C83 151 3.973 0.127 3.004 - 4TET C84 152 3.849 0.187 2.991 - 4TET C85 153 3.986 -0.023 3.004 - 4TET N4 154 3.945 -0.068 2.874 - 4TET C86 155 3.901 -0.093 3.115 - 4TET C87 156 3.760 0.291 2.697 - 4TET C88 157 3.776 0.201 2.587 - 4TET H58 158 3.466 0.065 2.577 - 4TET H59 159 3.433 0.222 2.772 - 4TET H60 160 3.745 0.508 3.174 - 4TET H61 161 3.620 0.573 3.352 - 4TET H62 162 3.552 0.738 3.384 - 4TET H63 163 3.702 0.719 3.290 - 4TET H64 164 3.370 0.601 3.009 - 4TET H65 165 3.420 0.449 2.810 - 4TET H66 166 3.930 0.511 3.022 - 4TET H67 167 4.160 0.412 3.025 - 4TET H68 168 4.180 0.153 3.019 - 4TET H69 169 3.759 0.126 2.985 - 4TET H70 170 4.089 -0.055 3.023 - 4TET H71 171 3.847 -0.059 2.851 - 4TET H72 172 3.944 -0.059 3.209 - 4TET H73 173 3.892 -0.201 3.098 - 4TET H74 174 3.799 -0.056 3.123 - 4TET H75 175 3.848 0.348 2.724 - 4TET H76 176 3.871 0.202 2.535 - 5CAP C89 177 3.719 0.920 1.887 - 5CAP O9 178 3.726 1.030 1.970 - 5CAP H77 179 3.818 0.891 1.851 - 5CAP H78 180 3.663 0.951 1.798 - 5CAP H79 181 3.666 0.835 1.930 - 6CAP C90 182 4.216 0.116 2.605 - 6CAP C91 183 4.251 -0.015 2.679 - 6CAP C92 184 4.390 0.003 2.749 - 6CAP C93 185 4.259 -0.137 2.592 - 6CAP O10 186 4.161 -0.044 2.787 - 6CAP C94 187 4.029 -0.061 2.772 - 6CAP O11 188 3.966 -0.065 2.668 - 6CAP H80 189 4.195 0.187 2.685 - 6CAP H81 190 4.129 0.107 2.538 - 6CAP H82 191 4.304 0.160 2.554 - 6CAP H83 192 4.379 0.074 2.831 - 6CAP H84 193 4.465 0.034 2.676 - 6CAP H85 194 4.426 -0.090 2.795 - 6CAP H86 195 4.166 -0.148 2.534 - 6CAP H87 196 4.346 -0.128 2.528 - 6CAP H88 197 4.280 -0.228 2.649 - 4.33196 4.33196 4.33196 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 179600.0 - 197 - 1TET C1 1 3.556 1.035 2.044 - 1TET O1 2 3.438 1.046 2.001 - 1TET C2 3 3.577 1.082 2.175 - 1TET C3 4 3.477 1.104 2.271 - 1TET C4 5 3.509 1.158 2.394 - 1TET C5 6 3.643 1.195 2.429 - 1TET C6 7 3.672 1.270 2.554 - 1TET C7 8 3.786 1.244 2.632 - 1TET C8 9 3.823 1.320 2.748 - 1TET C9 10 3.745 1.430 2.784 - 1TET O2 11 3.778 1.515 2.892 - 1TET C10 12 3.663 1.566 2.966 - 1TET C11 13 3.638 1.464 2.696 - 1TET C12 14 3.601 1.384 2.590 - 1TET C13 15 3.876 1.123 2.614 - 1TET C14 16 4.012 1.140 2.583 - 1TET C15 17 4.091 1.024 2.571 - 1TET C16 18 4.039 0.896 2.576 - 1TET C17 19 3.903 0.882 2.595 - 1TET C18 20 3.825 0.993 2.622 - 1TET C19 21 3.840 0.745 2.570 - 1TET N1 22 3.728 0.762 2.484 - 1TET C20 23 3.800 0.672 2.700 - 1TET C21 24 3.738 1.166 2.330 - 1TET C22 25 3.709 1.113 2.207 - 1TET H1 26 3.370 1.089 2.254 - 1TET H2 27 3.432 1.174 2.468 - 1TET H3 28 3.902 1.290 2.816 - 1TET H4 29 3.693 1.599 3.066 - 1TET H5 30 3.578 1.498 2.966 - 1TET H6 31 3.636 1.657 2.913 - 1TET H7 32 3.577 1.552 2.715 - 1TET H8 33 3.527 1.431 2.526 - 1TET H9 34 4.051 1.239 2.563 - 1TET H10 35 4.196 1.039 2.553 - 1TET H11 36 4.097 0.806 2.560 - 1TET H12 37 3.716 0.984 2.629 - 1TET H13 38 3.918 0.685 2.521 - 1TET H14 39 3.635 0.762 2.527 - 1TET H15 40 3.727 0.727 2.761 - 1TET H16 41 3.888 0.647 2.760 - 1TET H17 42 3.748 0.580 2.671 - 1TET H18 43 3.843 1.191 2.340 - 1TET H19 44 3.794 1.093 2.143 - 2TET C23 45 3.740 0.740 2.347 - 2TET O3 46 3.848 0.743 2.292 - 2TET C24 47 3.617 0.733 2.266 - 2TET C25 48 3.500 0.794 2.316 - 2TET C26 49 3.378 0.787 2.245 - 2TET C27 50 3.374 0.726 2.122 - 2TET C28 51 3.254 0.729 2.035 - 2TET C29 52 3.124 0.702 2.079 - 2TET C30 53 3.015 0.719 1.995 - 2TET C31 54 3.029 0.762 1.866 - 2TET O4 55 2.915 0.771 1.792 - 2TET C32 56 2.917 0.837 1.671 - 2TET C33 57 3.157 0.786 1.817 - 2TET C34 58 3.269 0.765 1.900 - 2TET C35 59 3.104 0.640 2.211 - 2TET C36 60 3.001 0.696 2.292 - 2TET C37 61 2.972 0.642 2.416 - 2TET C38 62 3.039 0.528 2.463 - 2TET C39 63 3.146 0.479 2.389 - 2TET C40 64 3.177 0.536 2.266 - 2TET C41 65 3.229 0.359 2.447 - 2TET N2 66 3.353 0.348 2.380 - 2TET C42 67 3.159 0.224 2.412 - 2TET C43 68 3.492 0.666 2.068 - 2TET C44 69 3.609 0.674 2.139 - 2TET H20 70 3.502 0.849 2.410 - 2TET H21 71 3.292 0.844 2.278 - 2TET H22 72 2.921 0.688 2.038 - 2TET H23 73 2.818 0.852 1.628 - 2TET H24 74 2.968 0.778 1.594 - 2TET H25 75 2.967 0.933 1.678 - 2TET H26 76 3.171 0.816 1.714 - 2TET H27 77 3.366 0.781 1.854 - 2TET H28 78 2.936 0.774 2.252 - 2TET H29 79 2.895 0.685 2.478 - 2TET H30 80 3.027 0.483 2.560 - 2TET H31 81 3.253 0.493 2.203 - 2TET H32 82 3.240 0.375 2.555 - 2TET H33 83 3.360 0.290 2.295 - 2TET H34 84 3.053 0.228 2.436 - 2TET H35 85 3.205 0.149 2.478 - 2TET H36 86 3.173 0.202 2.306 - 2TET H37 87 3.492 0.617 1.970 - 2TET H38 88 3.701 0.627 2.105 - 3TET C45 89 3.473 0.396 2.426 - 3TET O5 90 3.478 0.465 2.529 - 3TET C46 91 3.593 0.378 2.343 - 3TET C47 92 3.722 0.412 2.393 - 3TET C48 93 3.841 0.402 2.317 - 3TET C49 94 3.831 0.363 2.179 - 3TET C50 95 3.952 0.366 2.092 - 3TET C51 96 3.983 0.262 2.003 - 3TET C52 97 4.082 0.290 1.899 - 3TET C53 98 4.153 0.414 1.904 - 3TET O6 99 4.249 0.426 1.817 - 3TET C54 100 4.369 0.502 1.855 - 3TET C55 101 4.115 0.510 1.997 - 3TET C56 102 4.017 0.489 2.089 - 3TET C57 103 3.932 0.121 2.013 - 3TET C58 104 3.900 0.039 1.901 - 3TET C59 105 3.855 -0.095 1.914 - 3TET C60 106 3.850 -0.146 2.046 - 3TET C61 107 3.872 -0.061 2.159 - 3TET C62 108 3.915 0.065 2.142 - 3TET C63 109 3.837 -0.117 2.294 - 3TET N3 110 3.818 -0.021 2.401 - 3TET C64 111 3.949 -0.209 2.340 - 3TET C65 112 3.710 0.333 2.129 - 3TET C66 113 3.596 0.333 2.210 - 3TET H39 114 3.736 0.451 2.493 - 3TET H40 115 3.938 0.427 2.357 - 3TET H41 116 4.107 0.210 1.831 - 3TET H42 117 4.354 0.608 1.829 - 3TET H43 118 4.461 0.470 1.804 - 3TET H44 119 4.393 0.497 1.962 - 3TET H45 120 4.154 0.611 1.987 - 3TET H46 121 3.992 0.567 2.162 - 3TET H47 122 3.899 0.071 1.797 - 3TET H48 123 3.830 -0.163 1.833 - 3TET H49 124 3.820 -0.250 2.059 - 3TET H50 125 3.944 0.128 2.226 - 3TET H51 126 3.743 -0.173 2.283 - 3TET H52 127 3.871 -0.037 2.486 - 3TET H53 128 4.032 -0.142 2.363 - 3TET H54 129 3.981 -0.278 2.261 - 3TET H55 130 3.923 -0.263 2.431 - 3TET H56 131 3.704 0.291 2.029 - 3TET H57 132 3.500 0.313 2.162 - 4TET C67 133 3.698 0.040 2.431 - 4TET O7 134 3.603 0.026 2.356 - 4TET C68 135 3.696 0.127 2.547 - 4TET C69 136 3.573 0.134 2.617 - 4TET C70 137 3.569 0.211 2.737 - 4TET C71 138 3.684 0.283 2.787 - 4TET C72 139 3.675 0.382 2.897 - 4TET C73 140 3.768 0.390 3.008 - 4TET C74 141 3.744 0.483 3.108 - 4TET C75 142 3.639 0.578 3.099 - 4TET O8 143 3.636 0.668 3.202 - 4TET C76 144 3.535 0.769 3.196 - 4TET C77 145 3.558 0.570 2.985 - 4TET C78 146 3.573 0.475 2.886 - 4TET C79 147 3.887 0.302 3.017 - 4TET C80 148 4.007 0.360 3.061 - 4TET C81 149 4.118 0.277 3.071 - 4TET C82 150 4.101 0.136 3.062 - 4TET C83 151 3.976 0.079 3.030 - 4TET C84 152 3.875 0.163 3.000 - 4TET C85 153 3.960 -0.075 3.019 - 4TET N4 154 3.917 -0.110 2.882 - 4TET C86 155 3.860 -0.122 3.119 - 4TET C87 156 3.803 0.269 2.714 - 4TET C88 157 3.809 0.183 2.606 - 4TET H58 158 3.482 0.088 2.579 - 4TET H59 159 3.474 0.217 2.789 - 4TET H60 160 3.813 0.498 3.190 - 4TET H61 161 3.519 0.807 3.095 - 4TET H62 162 3.563 0.851 3.261 - 4TET H63 163 3.449 0.717 3.239 - 4TET H64 164 3.475 0.639 2.969 - 4TET H65 165 3.515 0.480 2.795 - 4TET H66 166 4.009 0.465 3.085 - 4TET H67 167 4.216 0.314 3.096 - 4TET H68 168 4.187 0.070 3.069 - 4TET H69 169 3.778 0.124 2.971 - 4TET H70 170 4.053 -0.131 3.037 - 4TET H71 171 3.819 -0.091 2.859 - 4TET H72 172 3.846 -0.230 3.122 - 4TET H73 173 3.761 -0.079 3.102 - 4TET H74 174 3.902 -0.096 3.216 - 4TET H75 175 3.884 0.333 2.746 - 4TET H76 176 3.904 0.173 2.553 - 5CAP C89 177 3.636 0.965 1.835 - 5CAP O9 178 3.661 0.993 1.970 - 5CAP H77 179 3.728 0.965 1.775 - 5CAP H78 180 3.582 1.048 1.789 - 5CAP H79 181 3.593 0.867 1.813 - 6CAP C90 182 4.235 -0.233 2.606 - 6CAP C91 183 4.241 -0.123 2.705 - 6CAP C92 184 4.231 0.019 2.638 - 6CAP C93 185 4.370 -0.126 2.781 - 6CAP O10 186 4.137 -0.122 2.800 - 6CAP C94 187 4.002 -0.105 2.772 - 6CAP O11 188 3.949 -0.097 2.665 - 6CAP H80 189 4.141 -0.231 2.548 - 6CAP H81 190 4.240 -0.325 2.664 - 6CAP H82 191 4.318 -0.221 2.538 - 6CAP H83 192 4.146 0.027 2.570 - 6CAP H84 193 4.324 0.030 2.581 - 6CAP H85 194 4.231 0.097 2.714 - 6CAP H86 195 4.377 -0.218 2.841 - 6CAP H87 196 4.460 -0.121 2.718 - 6CAP H88 197 4.384 -0.042 2.850 - 4.32399 4.32399 4.32399 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180000.0 - 197 - 1TET C1 1 3.803 0.985 2.015 - 1TET O1 2 3.721 0.929 1.940 - 1TET C2 3 3.764 1.059 2.138 - 1TET C3 4 3.627 1.088 2.162 - 1TET C4 5 3.597 1.172 2.269 - 1TET C5 6 3.695 1.227 2.352 - 1TET C6 7 3.658 1.306 2.471 - 1TET C7 8 3.693 1.266 2.597 - 1TET C8 9 3.666 1.344 2.705 - 1TET C9 10 3.598 1.471 2.692 - 1TET O2 11 3.581 1.547 2.802 - 1TET C10 12 3.465 1.634 2.811 - 1TET C11 13 3.565 1.514 2.566 - 1TET C12 14 3.586 1.428 2.460 - 1TET C13 15 3.778 1.151 2.624 - 1TET C14 16 3.902 1.176 2.682 - 1TET C15 17 3.987 1.067 2.709 - 1TET C16 18 3.954 0.934 2.678 - 1TET C17 19 3.830 0.908 2.621 - 1TET C18 20 3.743 1.016 2.596 - 1TET C19 21 3.798 0.765 2.591 - 1TET N1 22 3.689 0.754 2.498 - 1TET C20 23 3.750 0.694 2.718 - 1TET C21 24 3.833 1.208 2.320 - 1TET C22 25 3.863 1.127 2.212 - 1TET H1 26 3.550 1.056 2.095 - 1TET H2 27 3.490 1.185 2.280 - 1TET H3 28 3.698 1.318 2.805 - 1TET H4 29 3.390 1.605 2.737 - 1TET H5 30 3.492 1.739 2.797 - 1TET H6 31 3.417 1.623 2.908 - 1TET H7 32 3.511 1.608 2.559 - 1TET H8 33 3.561 1.459 2.358 - 1TET H9 34 3.933 1.279 2.700 - 1TET H10 35 4.082 1.088 2.757 - 1TET H11 36 4.016 0.846 2.692 - 1TET H12 37 3.649 1.004 2.544 - 1TET H13 38 3.886 0.713 2.550 - 1TET H14 39 3.598 0.735 2.540 - 1TET H15 40 3.673 0.748 2.773 - 1TET H16 41 3.838 0.672 2.780 - 1TET H17 42 3.712 0.593 2.705 - 1TET H18 43 3.912 1.255 2.377 - 1TET H19 44 3.969 1.109 2.192 - 2TET C23 45 3.700 0.751 2.359 - 2TET O3 46 3.809 0.770 2.308 - 2TET C24 47 3.581 0.740 2.279 - 2TET C25 48 3.592 0.705 2.141 - 2TET C26 49 3.482 0.714 2.057 - 2TET C27 50 3.354 0.746 2.115 - 2TET C28 51 3.233 0.748 2.029 - 2TET C29 52 3.107 0.692 2.065 - 2TET C30 53 3.008 0.709 1.968 - 2TET C31 54 3.028 0.773 1.849 - 2TET O4 55 2.924 0.768 1.759 - 2TET C32 56 2.927 0.861 1.650 - 2TET C33 57 3.147 0.836 1.821 - 2TET C34 58 3.251 0.822 1.910 - 2TET C35 59 3.084 0.603 2.187 - 2TET C36 60 2.970 0.620 2.261 - 2TET C37 61 2.944 0.545 2.376 - 2TET C38 62 3.033 0.445 2.414 - 2TET C39 63 3.147 0.422 2.339 - 2TET C40 64 3.176 0.503 2.225 - 2TET C41 65 3.243 0.316 2.397 - 2TET N2 66 3.379 0.328 2.335 - 2TET C42 67 3.189 0.177 2.373 - 2TET C43 68 3.346 0.777 2.246 - 2TET C44 69 3.456 0.773 2.331 - 2TET H20 70 3.686 0.674 2.096 - 2TET H21 71 3.500 0.693 1.952 - 2TET H22 72 2.907 0.673 1.985 - 2TET H23 73 2.937 0.962 1.690 - 2TET H24 74 2.837 0.858 1.589 - 2TET H25 75 3.005 0.840 1.576 - 2TET H26 76 3.169 0.893 1.732 - 2TET H27 77 3.348 0.861 1.878 - 2TET H28 78 2.892 0.687 2.223 - 2TET H29 79 2.861 0.570 2.441 - 2TET H30 80 3.014 0.391 2.506 - 2TET H31 81 3.268 0.485 2.172 - 2TET H32 82 3.247 0.331 2.506 - 2TET H33 83 3.399 0.251 2.272 - 2TET H34 84 3.261 0.098 2.398 - 2TET H35 85 3.158 0.169 2.268 - 2TET H36 86 3.099 0.154 2.431 - 2TET H37 87 3.251 0.810 2.286 - 2TET H38 88 3.456 0.803 2.436 - 3TET C45 89 3.485 0.397 2.384 - 3TET O5 90 3.464 0.461 2.485 - 3TET C46 91 3.620 0.393 2.320 - 3TET C47 92 3.730 0.423 2.398 - 3TET C48 93 3.858 0.416 2.340 - 3TET C49 94 3.878 0.382 2.204 - 3TET C50 95 4.013 0.380 2.149 - 3TET C51 96 4.063 0.279 2.057 - 3TET C52 97 4.188 0.292 1.993 - 3TET C53 98 4.277 0.399 2.017 - 3TET O6 99 4.392 0.425 1.957 - 3TET C54 100 4.469 0.313 1.908 - 3TET C55 101 4.225 0.497 2.106 - 3TET C56 102 4.099 0.485 2.167 - 3TET C57 103 3.986 0.153 2.044 - 3TET C58 104 3.943 0.100 1.922 - 3TET C59 105 3.891 -0.030 1.911 - 3TET C60 106 3.847 -0.093 2.027 - 3TET C61 107 3.861 -0.031 2.156 - 3TET C62 108 3.939 0.087 2.158 - 3TET C63 109 3.818 -0.097 2.288 - 3TET N3 110 3.802 0.004 2.393 - 3TET C64 111 3.925 -0.200 2.326 - 3TET C65 112 3.767 0.357 2.129 - 3TET C66 113 3.638 0.360 2.188 - 3TET H39 114 3.716 0.455 2.500 - 3TET H40 115 3.946 0.426 2.402 - 3TET H41 116 4.222 0.210 1.931 - 3TET H42 117 4.471 0.227 1.975 - 3TET H43 118 4.569 0.346 1.881 - 3TET H44 119 4.420 0.280 1.815 - 3TET H45 120 4.287 0.586 2.125 - 3TET H46 121 4.062 0.569 2.224 - 3TET H47 122 3.965 0.147 1.827 - 3TET H48 123 3.870 -0.076 1.815 - 3TET H49 124 3.798 -0.189 2.024 - 3TET H50 125 3.965 0.132 2.253 - 3TET H51 126 3.723 -0.151 2.280 - 3TET H52 127 3.877 0.011 2.462 - 3TET H53 128 3.933 -0.282 2.254 - 3TET H54 129 3.900 -0.246 2.422 - 3TET H55 130 4.018 -0.144 2.334 - 3TET H56 131 3.780 0.325 2.027 - 3TET H57 132 3.546 0.344 2.132 - 4TET C67 133 3.681 0.043 2.444 - 4TET O7 134 3.577 0.014 2.377 - 4TET C68 135 3.670 0.129 2.566 - 4TET C69 136 3.552 0.136 2.639 - 4TET C70 137 3.539 0.211 2.751 - 4TET C71 138 3.645 0.293 2.798 - 4TET C72 139 3.618 0.376 2.917 - 4TET C73 140 3.695 0.374 3.035 - 4TET C74 141 3.655 0.448 3.147 - 4TET C75 142 3.536 0.523 3.141 - 4TET O8 143 3.495 0.606 3.243 - 4TET C76 144 3.558 0.595 3.375 - 4TET C77 145 3.461 0.522 3.025 - 4TET C78 146 3.497 0.445 2.919 - 4TET C79 147 3.818 0.280 3.046 - 4TET C80 148 3.939 0.332 3.093 - 4TET C81 149 4.057 0.253 3.105 - 4TET C82 150 4.051 0.122 3.072 - 4TET C83 151 3.934 0.068 3.024 - 4TET C84 152 3.813 0.142 3.018 - 4TET C85 153 3.940 -0.079 2.982 - 4TET N4 154 3.915 -0.098 2.846 - 4TET C86 155 3.838 -0.163 3.060 - 4TET C87 156 3.769 0.280 2.725 - 4TET C88 157 3.785 0.201 2.613 - 4TET H58 158 3.476 0.071 2.600 - 4TET H59 159 3.441 0.220 2.798 - 4TET H60 160 3.711 0.442 3.238 - 4TET H61 161 3.502 0.659 3.442 - 4TET H62 162 3.661 0.632 3.369 - 4TET H63 163 3.546 0.491 3.408 - 4TET H64 164 3.372 0.585 3.027 - 4TET H65 165 3.437 0.455 2.827 - 4TET H66 166 3.942 0.436 3.127 - 4TET H67 167 4.150 0.297 3.139 - 4TET H68 168 4.143 0.064 3.084 - 4TET H69 169 3.717 0.094 3.002 - 4TET H70 170 4.040 -0.116 3.003 - 4TET H71 171 3.818 -0.092 2.812 - 4TET H72 172 3.854 -0.161 3.168 - 4TET H73 173 3.843 -0.270 3.036 - 4TET H74 174 3.738 -0.123 3.040 - 4TET H75 175 3.849 0.340 2.766 - 4TET H76 176 3.882 0.190 2.565 - 5CAP C89 177 3.987 0.886 1.896 - 5CAP O9 178 3.932 0.991 1.981 - 5CAP H77 179 4.092 0.910 1.875 - 5CAP H78 180 3.932 0.877 1.802 - 5CAP H79 181 3.984 0.793 1.952 - 6CAP C90 182 4.195 0.117 2.661 - 6CAP C91 183 4.229 -0.032 2.685 - 6CAP C92 184 4.367 -0.020 2.756 - 6CAP C93 185 4.243 -0.119 2.559 - 6CAP O10 186 4.142 -0.098 2.779 - 6CAP C94 187 4.007 -0.087 2.751 - 6CAP O11 188 3.955 -0.074 2.642 - 6CAP H80 189 4.104 0.135 2.603 - 6CAP H81 190 4.283 0.164 2.617 - 6CAP H82 191 4.184 0.168 2.758 - 6CAP H83 192 4.361 0.032 2.853 - 6CAP H84 193 4.449 0.025 2.700 - 6CAP H85 194 4.404 -0.122 2.772 - 6CAP H86 195 4.157 -0.111 2.492 - 6CAP H87 196 4.328 -0.081 2.502 - 6CAP H88 197 4.262 -0.223 2.589 - 4.32642 4.32642 4.32642 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180200.0 - 197 - 1TET C1 1 3.366 1.167 2.095 - 1TET O1 2 3.401 1.202 1.982 - 1TET C2 3 3.470 1.187 2.202 - 1TET C3 4 3.433 1.171 2.336 - 1TET C4 5 3.526 1.204 2.437 - 1TET C5 6 3.653 1.250 2.402 - 1TET C6 7 3.751 1.287 2.507 - 1TET C7 8 3.891 1.254 2.506 - 1TET C8 9 3.970 1.294 2.618 - 1TET C9 10 3.921 1.372 2.729 - 1TET O2 11 3.999 1.429 2.829 - 1TET C10 12 4.131 1.372 2.842 - 1TET C11 13 3.783 1.404 2.722 - 1TET C12 14 3.703 1.358 2.623 - 1TET C13 15 3.957 1.171 2.398 - 1TET C14 16 4.055 1.223 2.312 - 1TET C15 17 4.120 1.140 2.221 - 1TET C16 18 4.086 1.006 2.216 - 1TET C17 19 3.993 0.955 2.302 - 1TET C18 20 3.923 1.037 2.391 - 1TET C19 21 3.967 0.804 2.301 - 1TET N1 22 3.823 0.775 2.271 - 1TET C20 23 3.997 0.743 2.440 - 1TET C21 24 3.682 1.265 2.269 - 1TET C22 25 3.596 1.230 2.168 - 1TET H1 26 3.333 1.150 2.370 - 1TET H2 27 3.508 1.190 2.544 - 1TET H3 28 4.072 1.259 2.619 - 1TET H4 29 4.184 1.377 2.746 - 1TET H5 30 4.120 1.267 2.868 - 1TET H6 31 4.193 1.419 2.919 - 1TET H7 32 3.746 1.460 2.807 - 1TET H8 33 3.597 1.383 2.632 - 1TET H9 34 4.085 1.327 2.316 - 1TET H10 35 4.196 1.175 2.151 - 1TET H11 36 4.149 0.943 2.153 - 1TET H12 37 3.846 0.997 2.456 - 1TET H13 38 4.039 0.760 2.230 - 1TET H14 39 3.754 0.831 2.321 - 1TET H15 40 3.944 0.649 2.457 - 1TET H16 41 3.969 0.809 2.523 - 1TET H17 42 4.102 0.718 2.456 - 1TET H18 43 3.776 1.305 2.233 - 1TET H19 44 3.629 1.233 2.064 - 2TET C23 45 3.779 0.730 2.152 - 2TET O3 46 3.853 0.695 2.060 - 2TET C24 47 3.632 0.732 2.126 - 2TET C25 48 3.561 0.654 2.035 - 2TET C26 49 3.423 0.662 2.011 - 2TET C27 50 3.342 0.743 2.087 - 2TET C28 51 3.199 0.767 2.069 - 2TET C29 52 3.108 0.780 2.173 - 2TET C30 53 2.972 0.815 2.144 - 2TET C31 54 2.918 0.826 2.016 - 2TET O4 55 2.791 0.859 1.996 - 2TET C32 56 2.750 0.880 1.858 - 2TET C33 57 3.017 0.804 1.918 - 2TET C34 58 3.148 0.776 1.940 - 2TET C35 59 3.140 0.764 2.318 - 2TET C36 60 3.136 0.878 2.400 - 2TET C37 61 3.189 0.872 2.528 - 2TET C38 62 3.230 0.754 2.584 - 2TET C39 63 3.244 0.644 2.506 - 2TET C40 64 3.192 0.646 2.373 - 2TET C41 65 3.305 0.519 2.560 - 2TET N2 66 3.440 0.501 2.502 - 2TET C42 67 3.218 0.390 2.540 - 2TET C43 68 3.415 0.834 2.173 - 2TET C44 69 3.551 0.829 2.197 - 2TET H20 70 3.619 0.584 1.975 - 2TET H21 71 3.380 0.603 1.930 - 2TET H22 72 2.901 0.835 2.224 - 2TET H23 73 2.818 0.949 1.806 - 2TET H24 74 2.650 0.924 1.865 - 2TET H25 75 2.749 0.782 1.809 - 2TET H26 76 2.986 0.808 1.814 - 2TET H27 77 3.212 0.765 1.853 - 2TET H28 78 3.098 0.971 2.359 - 2TET H29 79 3.198 0.961 2.589 - 2TET H30 80 3.270 0.757 2.685 - 2TET H31 81 3.208 0.563 2.305 - 2TET H32 82 3.329 0.539 2.665 - 2TET H33 83 3.447 0.533 2.406 - 2TET H34 84 3.266 0.299 2.579 - 2TET H35 85 3.199 0.360 2.436 - 2TET H36 86 3.120 0.405 2.584 - 2TET H37 87 3.357 0.911 2.222 - 2TET H38 88 3.588 0.898 2.272 - 3TET C45 89 3.539 0.426 2.557 - 3TET O5 90 3.528 0.381 2.670 - 3TET C46 91 3.661 0.411 2.482 - 3TET C47 92 3.777 0.359 2.541 - 3TET C48 93 3.895 0.326 2.466 - 3TET C49 94 3.892 0.355 2.324 - 3TET C50 95 4.017 0.335 2.248 - 3TET C51 96 4.024 0.233 2.147 - 3TET C52 97 4.147 0.236 2.075 - 3TET C53 98 4.251 0.319 2.097 - 3TET O6 99 4.366 0.307 2.014 - 3TET C54 100 4.406 0.427 1.944 - 3TET C55 101 4.237 0.424 2.189 - 3TET C56 102 4.125 0.422 2.270 - 3TET C57 103 3.917 0.131 2.118 - 3TET C58 104 3.869 0.118 1.989 - 3TET C59 105 3.786 0.011 1.943 - 3TET C60 106 3.746 -0.083 2.042 - 3TET C61 107 3.791 -0.065 2.173 - 3TET C62 108 3.874 0.043 2.211 - 3TET C63 109 3.752 -0.178 2.270 - 3TET N3 110 3.711 -0.112 2.399 - 3TET C64 111 3.862 -0.267 2.298 - 3TET C65 112 3.776 0.406 2.266 - 3TET C66 113 3.661 0.435 2.340 - 3TET H39 114 3.772 0.336 2.647 - 3TET H40 115 3.987 0.283 2.507 - 3TET H41 116 4.166 0.158 2.001 - 3TET H42 117 4.468 0.403 1.857 - 3TET H43 118 4.449 0.509 2.001 - 3TET H44 119 4.315 0.467 1.899 - 3TET H45 120 4.304 0.509 2.208 - 3TET H46 121 4.107 0.494 2.349 - 3TET H47 122 3.903 0.181 1.908 - 3TET H48 123 3.771 -0.000 1.836 - 3TET H49 124 3.692 -0.171 2.011 - 3TET H50 125 3.916 0.044 2.312 - 3TET H51 126 3.671 -0.237 2.227 - 3TET H52 127 3.770 -0.034 2.429 - 3TET H53 128 3.893 -0.309 2.201 - 3TET H54 129 3.835 -0.349 2.365 - 3TET H55 130 3.944 -0.212 2.346 - 3TET H56 131 3.780 0.420 2.158 - 3TET H57 132 3.570 0.468 2.293 - 4TET C67 133 3.632 -0.173 2.496 - 4TET O7 134 3.596 -0.289 2.469 - 4TET C68 135 3.605 -0.113 2.627 - 4TET C69 136 3.574 -0.196 2.732 - 4TET C70 137 3.556 -0.143 2.859 - 4TET C71 138 3.561 -0.003 2.885 - 4TET C72 139 3.532 0.064 3.012 - 4TET C73 140 3.605 0.177 3.064 - 4TET C74 141 3.569 0.237 3.191 - 4TET C75 142 3.462 0.179 3.265 - 4TET O8 143 3.439 0.240 3.384 - 4TET C76 144 3.299 0.272 3.406 - 4TET C77 145 3.399 0.060 3.219 - 4TET C78 146 3.437 0.008 3.096 - 4TET C79 147 3.722 0.247 3.004 - 4TET C80 148 3.737 0.385 2.997 - 4TET C81 149 3.844 0.441 2.931 - 4TET C82 150 3.946 0.361 2.885 - 4TET C83 151 3.937 0.222 2.892 - 4TET C84 152 3.827 0.163 2.952 - 4TET C85 153 4.049 0.141 2.840 - 4TET N4 154 4.004 0.084 2.709 - 4TET C86 155 4.095 0.029 2.936 - 4TET C87 156 3.598 0.078 2.776 - 4TET C88 157 3.620 0.023 2.646 - 4TET H58 158 3.574 -0.305 2.725 - 4TET H59 159 3.529 -0.214 2.937 - 4TET H60 160 3.624 0.319 3.237 - 4TET H61 161 3.243 0.285 3.314 - 4TET H62 162 3.288 0.369 3.456 - 4TET H63 163 3.261 0.191 3.469 - 4TET H64 164 3.320 0.025 3.283 - 4TET H65 165 3.386 -0.084 3.070 - 4TET H66 166 3.656 0.444 3.039 - 4TET H67 167 3.862 0.547 2.922 - 4TET H68 168 4.031 0.405 2.832 - 4TET H69 169 3.813 0.056 2.966 - 4TET H70 170 4.134 0.205 2.818 - 4TET H71 171 3.908 0.049 2.709 - 4TET H72 172 4.026 -0.055 2.929 - 4TET H73 173 4.100 0.055 3.041 - 4TET H74 174 4.199 0.001 2.909 - 4TET H75 175 3.592 0.185 2.791 - 4TET H76 176 3.639 0.094 2.565 - 5CAP C89 177 3.146 1.130 2.023 - 5CAP O9 178 3.244 1.128 2.128 - 5CAP H77 179 3.141 1.228 1.974 - 5CAP H78 180 3.050 1.099 2.065 - 5CAP H79 181 3.184 1.068 1.941 - 6CAP C90 182 4.335 -0.136 2.581 - 6CAP C91 183 4.314 0.009 2.532 - 6CAP C92 184 4.293 -0.003 2.374 - 6CAP C93 185 4.439 0.095 2.559 - 6CAP O10 186 4.211 0.074 2.602 - 6CAP C94 187 4.084 0.034 2.610 - 6CAP O11 188 4.033 -0.051 2.538 - 6CAP H80 189 4.344 -0.142 2.691 - 6CAP H81 190 4.432 -0.167 2.543 - 6CAP H82 191 4.263 -0.212 2.547 - 6CAP H83 192 4.248 0.090 2.337 - 6CAP H84 193 4.225 -0.087 2.358 - 6CAP H85 194 4.387 -0.018 2.320 - 6CAP H86 195 4.435 0.138 2.659 - 6CAP H87 196 4.532 0.039 2.548 - 6CAP H88 197 4.450 0.179 2.490 - 4.33333 4.33333 4.33333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180600.0 - 197 - 1TET C1 1 3.766 1.018 2.037 - 1TET O1 2 3.661 0.977 1.981 - 1TET C2 3 3.751 1.097 2.163 - 1TET C3 4 3.626 1.113 2.227 - 1TET C4 5 3.616 1.170 2.359 - 1TET C5 6 3.729 1.220 2.419 - 1TET C6 7 3.715 1.288 2.550 - 1TET C7 8 3.790 1.248 2.666 - 1TET C8 9 3.783 1.328 2.786 - 1TET C9 10 3.705 1.440 2.798 - 1TET O2 11 3.711 1.516 2.913 - 1TET C10 12 3.606 1.614 2.938 - 1TET C11 13 3.623 1.475 2.685 - 1TET C12 14 3.634 1.403 2.569 - 1TET C13 15 3.867 1.121 2.663 - 1TET C14 16 4.003 1.131 2.688 - 1TET C15 17 4.080 1.012 2.679 - 1TET C16 18 4.016 0.890 2.651 - 1TET C17 19 3.878 0.881 2.632 - 1TET C18 20 3.804 1.000 2.638 - 1TET C19 21 3.815 0.747 2.602 - 1TET N1 22 3.696 0.760 2.510 - 1TET C20 23 3.773 0.680 2.728 - 1TET C21 24 3.851 1.215 2.351 - 1TET C22 25 3.863 1.159 2.226 - 1TET H1 26 3.526 1.095 2.185 - 1TET H2 27 3.526 1.177 2.417 - 1TET H3 28 3.841 1.295 2.872 - 1TET H4 29 3.610 1.652 3.041 - 1TET H5 30 3.505 1.573 2.921 - 1TET H6 31 3.618 1.704 2.875 - 1TET H7 32 3.558 1.562 2.693 - 1TET H8 33 3.568 1.436 2.488 - 1TET H9 34 4.042 1.227 2.723 - 1TET H10 35 4.186 1.006 2.696 - 1TET H11 36 4.079 0.802 2.639 - 1TET H12 37 3.698 0.983 2.628 - 1TET H13 38 3.897 0.693 2.551 - 1TET H14 39 3.605 0.732 2.546 - 1TET H15 40 3.708 0.747 2.787 - 1TET H16 41 3.855 0.644 2.790 - 1TET H17 42 3.718 0.587 2.709 - 1TET H18 43 3.940 1.252 2.399 - 1TET H19 44 3.958 1.170 2.175 - 2TET C23 45 3.717 0.778 2.375 - 2TET O3 46 3.834 0.773 2.329 - 2TET C24 47 3.596 0.767 2.291 - 2TET C25 48 3.467 0.793 2.334 - 2TET C26 49 3.360 0.765 2.249 - 2TET C27 50 3.373 0.704 2.125 - 2TET C28 51 3.267 0.686 2.026 - 2TET C29 52 3.136 0.640 2.052 - 2TET C30 53 3.045 0.628 1.939 - 2TET C31 54 3.079 0.671 1.815 - 2TET O4 55 2.984 0.652 1.715 - 2TET C32 56 3.004 0.704 1.580 - 2TET C33 57 3.208 0.708 1.782 - 2TET C34 58 3.298 0.721 1.893 - 2TET C35 59 3.090 0.593 2.185 - 2TET C36 60 2.971 0.638 2.239 - 2TET C37 61 2.930 0.601 2.364 - 2TET C38 62 3.014 0.512 2.439 - 2TET C39 63 3.130 0.460 2.385 - 2TET C40 64 3.165 0.501 2.256 - 2TET C41 65 3.208 0.350 2.457 - 2TET N2 66 3.336 0.329 2.395 - 2TET C42 67 3.128 0.222 2.462 - 2TET C43 68 3.507 0.675 2.089 - 2TET C44 69 3.613 0.705 2.168 - 2TET H20 70 3.451 0.835 2.433 - 2TET H21 71 3.259 0.784 2.286 - 2TET H22 72 2.941 0.603 1.957 - 2TET H23 73 2.918 0.680 1.518 - 2TET H24 74 3.095 0.664 1.537 - 2TET H25 75 3.011 0.813 1.586 - 2TET H26 76 3.246 0.733 1.682 - 2TET H27 77 3.397 0.762 1.873 - 2TET H28 78 2.912 0.713 2.186 - 2TET H29 79 2.834 0.627 2.407 - 2TET H30 80 2.997 0.489 2.545 - 2TET H31 81 3.252 0.459 2.206 - 2TET H32 82 3.217 0.389 2.560 - 2TET H33 83 3.351 0.254 2.329 - 2TET H34 84 3.191 0.145 2.509 - 2TET H35 85 3.109 0.176 2.365 - 2TET H36 86 3.038 0.237 2.523 - 2TET H37 87 3.518 0.624 1.994 - 2TET H38 88 3.710 0.672 2.132 - 3TET C45 89 3.451 0.400 2.428 - 3TET O5 90 3.445 0.490 2.509 - 3TET C46 91 3.579 0.382 2.348 - 3TET C47 92 3.704 0.431 2.400 - 3TET C48 93 3.818 0.436 2.325 - 3TET C49 94 3.814 0.383 2.196 - 3TET C50 95 3.929 0.386 2.104 - 3TET C51 96 3.969 0.281 2.023 - 3TET C52 97 4.063 0.316 1.926 - 3TET C53 98 4.132 0.440 1.917 - 3TET O6 99 4.214 0.457 1.810 - 3TET C54 100 4.296 0.573 1.798 - 3TET C55 101 4.097 0.540 2.012 - 3TET C56 102 3.996 0.514 2.103 - 3TET C57 103 3.928 0.146 2.034 - 3TET C58 104 3.896 0.066 1.921 - 3TET C59 105 3.869 -0.068 1.929 - 3TET C60 106 3.864 -0.132 2.052 - 3TET C61 107 3.886 -0.056 2.170 - 3TET C62 108 3.924 0.078 2.155 - 3TET C63 109 3.864 -0.121 2.305 - 3TET N3 110 3.825 -0.013 2.395 - 3TET C64 111 3.993 -0.183 2.355 - 3TET C65 112 3.691 0.332 2.139 - 3TET C66 113 3.574 0.339 2.212 - 3TET H39 114 3.707 0.470 2.502 - 3TET H40 115 3.903 0.492 2.362 - 3TET H41 116 4.097 0.236 1.860 - 3TET H42 117 4.244 0.662 1.760 - 3TET H43 118 4.386 0.564 1.735 - 3TET H44 119 4.340 0.594 1.896 - 3TET H45 120 4.138 0.641 2.000 - 3TET H46 121 3.965 0.597 2.167 - 3TET H47 122 3.899 0.110 1.822 - 3TET H48 123 3.850 -0.118 1.835 - 3TET H49 124 3.845 -0.238 2.058 - 3TET H50 125 3.938 0.144 2.239 - 3TET H51 126 3.791 -0.201 2.287 - 3TET H52 127 3.891 0.021 2.463 - 3TET H53 128 3.971 -0.221 2.455 - 3TET H54 129 4.072 -0.108 2.358 - 3TET H55 130 4.032 -0.263 2.291 - 3TET H56 131 3.674 0.291 2.040 - 3TET H57 132 3.476 0.299 2.185 - 4TET C67 133 3.702 -0.004 2.444 - 4TET O7 134 3.611 -0.077 2.405 - 4TET C68 135 3.675 0.098 2.542 - 4TET C69 136 3.547 0.116 2.593 - 4TET C70 137 3.525 0.201 2.706 - 4TET C71 138 3.628 0.275 2.757 - 4TET C72 139 3.601 0.365 2.872 - 4TET C73 140 3.685 0.382 2.986 - 4TET C74 141 3.647 0.478 3.080 - 4TET C75 142 3.535 0.559 3.064 - 4TET O8 143 3.520 0.667 3.150 - 4TET C76 144 3.398 0.745 3.161 - 4TET C77 145 3.454 0.545 2.953 - 4TET C78 146 3.480 0.444 2.859 - 4TET C79 147 3.801 0.296 3.022 - 4TET C80 148 3.920 0.355 3.070 - 4TET C81 149 4.038 0.288 3.088 - 4TET C82 150 4.033 0.151 3.049 - 4TET C83 151 3.918 0.088 3.003 - 4TET C84 152 3.802 0.162 2.987 - 4TET C85 153 3.930 -0.053 2.969 - 4TET N4 154 3.932 -0.055 2.820 - 4TET C86 155 3.811 -0.138 3.027 - 4TET C87 156 3.751 0.277 2.693 - 4TET C88 157 3.777 0.185 2.589 - 4TET H58 158 3.471 0.049 2.553 - 4TET H59 159 3.427 0.209 2.754 - 4TET H60 160 3.717 0.497 3.161 - 4TET H61 161 3.406 0.817 3.243 - 4TET H62 162 3.316 0.675 3.180 - 4TET H63 163 3.372 0.793 3.067 - 4TET H64 164 3.367 0.607 2.936 - 4TET H65 165 3.406 0.439 2.781 - 4TET H66 166 3.931 0.460 3.093 - 4TET H67 167 4.126 0.328 3.136 - 4TET H68 168 4.127 0.097 3.058 - 4TET H69 169 3.710 0.118 2.950 - 4TET H70 170 4.022 -0.089 3.016 - 4TET H71 171 3.862 0.005 2.779 - 4TET H72 172 3.840 -0.242 3.009 - 4TET H73 173 3.711 -0.117 2.986 - 4TET H74 174 3.807 -0.120 3.135 - 4TET H75 175 3.835 0.340 2.720 - 4TET H76 176 3.878 0.187 2.551 - 5CAP C89 177 3.909 0.912 1.886 - 5CAP O9 178 3.892 1.000 1.998 - 5CAP H77 179 3.857 0.951 1.797 - 5CAP H78 180 3.859 0.817 1.904 - 5CAP H79 181 4.014 0.903 1.860 - 6CAP C90 182 4.285 -0.127 2.589 - 6CAP C91 183 4.284 -0.084 2.736 - 6CAP C92 184 4.334 0.063 2.745 - 6CAP C93 185 4.372 -0.178 2.815 - 6CAP O10 186 4.161 -0.106 2.802 - 6CAP C94 187 4.047 -0.045 2.751 - 6CAP O11 188 4.039 0.018 2.650 - 6CAP H80 189 4.224 -0.065 2.522 - 6CAP H81 190 4.250 -0.230 2.576 - 6CAP H82 191 4.386 -0.122 2.550 - 6CAP H83 192 4.443 0.066 2.735 - 6CAP H84 193 4.306 0.112 2.839 - 6CAP H85 194 4.289 0.124 2.666 - 6CAP H86 195 4.474 -0.159 2.778 - 6CAP H87 196 4.350 -0.161 2.922 - 6CAP H88 197 4.358 -0.284 2.793 - 4.32274 4.32274 4.32274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 183400.0 - 197 - 1TET C1 1 3.580 1.048 2.048 - 1TET O1 2 3.464 1.044 2.003 - 1TET C2 3 3.584 1.105 2.182 - 1TET C3 4 3.471 1.132 2.262 - 1TET C4 5 3.490 1.191 2.390 - 1TET C5 6 3.612 1.231 2.439 - 1TET C6 7 3.627 1.295 2.573 - 1TET C7 8 3.731 1.268 2.668 - 1TET C8 9 3.740 1.356 2.782 - 1TET C9 10 3.653 1.465 2.795 - 1TET O2 11 3.653 1.559 2.894 - 1TET C10 12 3.742 1.535 3.006 - 1TET C11 13 3.549 1.482 2.709 - 1TET C12 14 3.536 1.394 2.604 - 1TET C13 15 3.829 1.162 2.658 - 1TET C14 16 3.964 1.191 2.675 - 1TET C15 17 4.058 1.088 2.670 - 1TET C16 18 4.007 0.958 2.640 - 1TET C17 19 3.871 0.919 2.630 - 1TET C18 20 3.786 1.030 2.632 - 1TET C19 21 3.826 0.779 2.613 - 1TET N1 22 3.724 0.764 2.516 - 1TET C20 23 3.790 0.722 2.752 - 1TET C21 24 3.723 1.201 2.358 - 1TET C22 25 3.708 1.139 2.232 - 1TET H1 26 3.369 1.110 2.233 - 1TET H2 27 3.397 1.210 2.443 - 1TET H3 28 3.819 1.349 2.856 - 1TET H4 29 3.709 1.591 3.095 - 1TET H5 30 3.846 1.558 2.979 - 1TET H6 31 3.734 1.432 3.041 - 1TET H7 32 3.479 1.564 2.724 - 1TET H8 33 3.457 1.421 2.535 - 1TET H9 34 3.980 1.294 2.706 - 1TET H10 35 4.164 1.109 2.676 - 1TET H11 36 4.087 0.885 2.626 - 1TET H12 37 3.680 1.014 2.614 - 1TET H13 38 3.915 0.727 2.577 - 1TET H14 39 3.631 0.740 2.551 - 1TET H15 40 3.865 0.737 2.831 - 1TET H16 41 3.769 0.615 2.740 - 1TET H17 42 3.701 0.770 2.791 - 1TET H18 43 3.823 1.218 2.396 - 1TET H19 44 3.794 1.107 2.175 - 2TET C23 45 3.744 0.767 2.380 - 2TET O3 46 3.856 0.785 2.337 - 2TET C24 47 3.624 0.760 2.294 - 2TET C25 48 3.496 0.803 2.336 - 2TET C26 49 3.390 0.794 2.248 - 2TET C27 50 3.404 0.732 2.123 - 2TET C28 51 3.288 0.716 2.030 - 2TET C29 52 3.164 0.662 2.068 - 2TET C30 53 3.059 0.672 1.973 - 2TET C31 54 3.080 0.716 1.841 - 2TET O4 55 2.969 0.711 1.762 - 2TET C32 56 2.964 0.801 1.644 - 2TET C33 57 3.204 0.766 1.807 - 2TET C34 58 3.308 0.760 1.895 - 2TET C35 59 3.133 0.606 2.202 - 2TET C36 60 3.017 0.652 2.272 - 2TET C37 61 2.977 0.603 2.396 - 2TET C38 62 3.060 0.517 2.464 - 2TET C39 63 3.184 0.474 2.409 - 2TET C40 64 3.211 0.518 2.278 - 2TET C41 65 3.270 0.378 2.489 - 2TET N2 66 3.397 0.360 2.425 - 2TET C42 67 3.198 0.245 2.512 - 2TET C43 68 3.530 0.686 2.088 - 2TET C44 69 3.644 0.698 2.166 - 2TET H20 70 3.486 0.841 2.437 - 2TET H21 71 3.293 0.839 2.266 - 2TET H22 72 2.961 0.637 2.005 - 2TET H23 73 3.043 0.785 1.570 - 2TET H24 74 2.966 0.904 1.682 - 2TET H25 75 2.870 0.796 1.587 - 2TET H26 76 3.221 0.811 1.709 - 2TET H27 77 3.405 0.796 1.862 - 2TET H28 78 2.947 0.722 2.228 - 2TET H29 79 2.889 0.641 2.446 - 2TET H30 80 3.043 0.485 2.566 - 2TET H31 81 3.309 0.492 2.238 - 2TET H32 82 3.289 0.422 2.587 - 2TET H33 83 3.410 0.275 2.370 - 2TET H34 84 3.106 0.252 2.571 - 2TET H35 85 3.265 0.171 2.559 - 2TET H36 86 3.174 0.202 2.415 - 2TET H37 87 3.540 0.630 1.995 - 2TET H38 88 3.740 0.664 2.134 - 3TET C45 89 3.511 0.436 2.453 - 3TET O5 90 3.514 0.516 2.546 - 3TET C46 91 3.630 0.409 2.368 - 3TET C47 92 3.757 0.450 2.412 - 3TET C48 93 3.870 0.439 2.329 - 3TET C49 94 3.859 0.381 2.198 - 3TET C50 95 3.981 0.372 2.117 - 3TET C51 96 4.013 0.260 2.030 - 3TET C52 97 4.123 0.264 1.942 - 3TET C53 98 4.198 0.383 1.929 - 3TET O6 99 4.302 0.405 1.842 - 3TET C54 100 4.324 0.316 1.736 - 3TET C55 101 4.170 0.494 2.018 - 3TET C56 102 4.069 0.481 2.111 - 3TET C57 103 3.939 0.133 2.026 - 3TET C58 104 3.882 0.085 1.911 - 3TET C59 105 3.801 -0.025 1.915 - 3TET C60 106 3.782 -0.099 2.028 - 3TET C61 107 3.828 -0.049 2.153 - 3TET C62 108 3.908 0.071 2.148 - 3TET C63 109 3.803 -0.120 2.275 - 3TET N3 110 3.791 -0.035 2.386 - 3TET C64 111 3.921 -0.203 2.316 - 3TET C65 112 3.729 0.339 2.156 - 3TET C66 113 3.619 0.351 2.242 - 3TET H39 114 3.766 0.496 2.510 - 3TET H40 115 3.969 0.448 2.370 - 3TET H41 116 4.145 0.178 1.880 - 3TET H42 117 4.227 0.295 1.692 - 3TET H43 118 4.372 0.221 1.763 - 3TET H44 119 4.387 0.371 1.666 - 3TET H45 120 4.242 0.575 2.008 - 3TET H46 121 4.044 0.559 2.183 - 3TET H47 122 3.891 0.136 1.815 - 3TET H48 123 3.756 -0.054 1.820 - 3TET H49 124 3.720 -0.188 2.030 - 3TET H50 125 3.950 0.123 2.233 - 3TET H51 126 3.719 -0.188 2.259 - 3TET H52 127 3.865 -0.046 2.456 - 3TET H53 128 4.011 -0.148 2.344 - 3TET H54 129 3.942 -0.276 2.237 - 3TET H55 130 3.890 -0.263 2.402 - 3TET H56 131 3.717 0.289 2.061 - 3TET H57 132 3.522 0.317 2.206 - 4TET C67 133 3.673 0.020 2.434 - 4TET O7 134 3.571 -0.009 2.378 - 4TET C68 135 3.673 0.097 2.554 - 4TET C69 136 3.547 0.116 2.622 - 4TET C70 137 3.540 0.196 2.735 - 4TET C71 138 3.647 0.276 2.774 - 4TET C72 139 3.633 0.376 2.882 - 4TET C73 140 3.738 0.407 2.968 - 4TET C74 141 3.719 0.510 3.062 - 4TET C75 142 3.600 0.582 3.068 - 4TET O8 143 3.598 0.694 3.155 - 4TET C76 144 3.496 0.798 3.145 - 4TET C77 145 3.501 0.555 2.973 - 4TET C78 146 3.515 0.452 2.880 - 4TET C79 147 3.864 0.327 2.979 - 4TET C80 148 3.985 0.392 2.993 - 4TET C81 149 4.101 0.313 2.995 - 4TET C82 150 4.093 0.175 2.998 - 4TET C83 151 3.973 0.108 2.984 - 4TET C84 152 3.853 0.186 2.979 - 4TET C85 153 3.971 -0.043 2.965 - 4TET N4 154 3.945 -0.048 2.815 - 4TET C86 155 3.860 -0.116 3.042 - 4TET C87 156 3.765 0.267 2.697 - 4TET C88 157 3.785 0.169 2.600 - 4TET H58 158 3.464 0.061 2.577 - 4TET H59 159 3.441 0.206 2.778 - 4TET H60 160 3.797 0.541 3.131 - 4TET H61 161 3.492 0.818 3.038 - 4TET H62 162 3.515 0.888 3.205 - 4TET H63 163 3.398 0.760 3.176 - 4TET H64 164 3.404 0.605 2.969 - 4TET H65 165 3.433 0.424 2.816 - 4TET H66 166 3.987 0.501 2.995 - 4TET H67 167 4.197 0.361 3.010 - 4TET H68 168 4.187 0.123 3.005 - 4TET H69 169 3.758 0.135 2.976 - 4TET H70 170 4.073 -0.071 2.992 - 4TET H71 171 3.866 0.004 2.778 - 4TET H72 172 3.762 -0.100 2.996 - 4TET H73 173 3.861 -0.097 3.150 - 4TET H74 174 3.877 -0.224 3.034 - 4TET H75 175 3.837 0.343 2.724 - 4TET H76 176 3.884 0.161 2.557 - 5CAP C89 177 3.675 0.973 1.841 - 5CAP O9 178 3.688 1.006 1.978 - 5CAP H77 179 3.610 1.046 1.793 - 5CAP H78 180 3.628 0.875 1.826 - 5CAP H79 181 3.770 0.975 1.786 - 6CAP C90 182 4.231 -0.297 2.589 - 6CAP C91 183 4.258 -0.179 2.681 - 6CAP C92 184 4.304 -0.048 2.614 - 6CAP C93 185 4.370 -0.223 2.775 - 6CAP O10 186 4.152 -0.144 2.772 - 6CAP C94 187 4.031 -0.090 2.723 - 6CAP O11 188 3.997 -0.083 2.607 - 6CAP H80 189 4.330 -0.329 2.553 - 6CAP H81 190 4.165 -0.271 2.506 - 6CAP H82 191 4.175 -0.374 2.642 - 6CAP H83 192 4.243 -0.032 2.525 - 6CAP H84 193 4.408 -0.064 2.585 - 6CAP H85 194 4.304 0.041 2.678 - 6CAP H86 195 4.398 -0.142 2.842 - 6CAP H87 196 4.330 -0.306 2.835 - 6CAP H88 197 4.460 -0.254 2.720 - 4.32521 4.32521 4.32521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184000.0 - 197 - 1TET C1 1 3.861 0.938 2.099 - 1TET O1 2 3.801 0.905 1.997 - 1TET C2 3 3.794 1.050 2.179 - 1TET C3 4 3.659 1.079 2.156 - 1TET C4 5 3.589 1.172 2.232 - 1TET C5 6 3.651 1.240 2.331 - 1TET C6 7 3.573 1.334 2.418 - 1TET C7 8 3.593 1.345 2.554 - 1TET C8 9 3.521 1.444 2.623 - 1TET C9 10 3.422 1.523 2.558 - 1TET O2 11 3.353 1.618 2.621 - 1TET C10 12 3.384 1.681 2.748 - 1TET C11 13 3.407 1.510 2.418 - 1TET C12 14 3.487 1.422 2.349 - 1TET C13 15 3.685 1.261 2.633 - 1TET C14 16 3.784 1.314 2.720 - 1TET C15 17 3.862 1.233 2.796 - 1TET C16 18 3.856 1.093 2.789 - 1TET C17 19 3.764 1.033 2.698 - 1TET C18 20 3.681 1.122 2.625 - 1TET C19 21 3.756 0.880 2.693 - 1TET N1 22 3.671 0.832 2.580 - 1TET C20 23 3.692 0.828 2.822 - 1TET C21 24 3.787 1.220 2.343 - 1TET C22 25 3.861 1.125 2.272 - 1TET H1 26 3.598 1.035 2.079 - 1TET H2 27 3.483 1.186 2.222 - 1TET H3 28 3.543 1.456 2.729 - 1TET H4 29 3.462 1.755 2.730 - 1TET H5 30 3.427 1.612 2.821 - 1TET H6 31 3.290 1.727 2.784 - 1TET H7 32 3.331 1.573 2.373 - 1TET H8 33 3.474 1.427 2.242 - 1TET H9 34 3.789 1.422 2.732 - 1TET H10 35 3.937 1.271 2.864 - 1TET H11 36 3.922 1.031 2.848 - 1TET H12 37 3.608 1.071 2.563 - 1TET H13 38 3.858 0.842 2.694 - 1TET H14 39 3.570 0.847 2.585 - 1TET H15 40 3.679 0.720 2.809 - 1TET H16 41 3.598 0.881 2.831 - 1TET H17 42 3.748 0.856 2.911 - 1TET H18 43 3.846 1.265 2.423 - 1TET H19 44 3.965 1.108 2.297 - 2TET C23 45 3.713 0.803 2.455 - 2TET O3 46 3.835 0.800 2.423 - 2TET C24 47 3.612 0.795 2.345 - 2TET C25 48 3.486 0.849 2.354 - 2TET C26 49 3.390 0.829 2.251 - 2TET C27 50 3.420 0.746 2.140 - 2TET C28 51 3.323 0.712 2.030 - 2TET C29 52 3.200 0.648 2.055 - 2TET C30 53 3.113 0.623 1.945 - 2TET C31 54 3.149 0.648 1.818 - 2TET O4 55 3.061 0.604 1.719 - 2TET C32 56 3.100 0.632 1.582 - 2TET C33 57 3.264 0.713 1.791 - 2TET C34 58 3.358 0.740 1.895 - 2TET C35 59 3.153 0.602 2.186 - 2TET C36 60 3.033 0.650 2.239 - 2TET C37 61 2.982 0.601 2.359 - 2TET C38 62 3.043 0.493 2.425 - 2TET C39 63 3.166 0.441 2.375 - 2TET C40 64 3.213 0.494 2.249 - 2TET C41 65 3.224 0.326 2.445 - 2TET N2 66 3.371 0.323 2.431 - 2TET C42 67 3.170 0.199 2.387 - 2TET C43 68 3.549 0.699 2.130 - 2TET C44 69 3.646 0.717 2.235 - 2TET H20 70 3.465 0.918 2.436 - 2TET H21 71 3.288 0.866 2.243 - 2TET H22 72 3.021 0.570 1.965 - 2TET H23 73 3.177 0.559 1.557 - 2TET H24 74 3.137 0.734 1.570 - 2TET H25 75 3.012 0.613 1.520 - 2TET H26 76 3.302 0.740 1.693 - 2TET H27 77 3.456 0.782 1.875 - 2TET H28 78 2.985 0.735 2.191 - 2TET H29 79 2.887 0.641 2.395 - 2TET H30 80 3.005 0.450 2.515 - 2TET H31 81 3.297 0.444 2.203 - 2TET H32 82 3.190 0.324 2.549 - 2TET H33 83 3.410 0.267 2.356 - 2TET H34 84 3.062 0.190 2.401 - 2TET H35 85 3.202 0.106 2.435 - 2TET H36 86 3.189 0.186 2.280 - 2TET H37 87 3.569 0.634 2.045 - 2TET H38 88 3.734 0.654 2.232 - 3TET C45 89 3.458 0.420 2.473 - 3TET O5 90 3.423 0.501 2.564 - 3TET C46 91 3.595 0.421 2.411 - 3TET C47 92 3.701 0.478 2.480 - 3TET C48 93 3.826 0.485 2.421 - 3TET C49 94 3.845 0.431 2.294 - 3TET C50 95 3.987 0.428 2.231 - 3TET C51 96 4.031 0.328 2.143 - 3TET C52 97 4.168 0.338 2.089 - 3TET C53 98 4.253 0.440 2.121 - 3TET O6 99 4.389 0.452 2.080 - 3TET C54 100 4.450 0.331 2.047 - 3TET C55 101 4.202 0.536 2.204 - 3TET C56 102 4.080 0.533 2.260 - 3TET C57 103 3.961 0.204 2.099 - 3TET C58 104 3.941 0.179 1.960 - 3TET C59 105 3.860 0.077 1.922 - 3TET C60 106 3.811 -0.010 2.014 - 3TET C61 107 3.829 0.001 2.155 - 3TET C62 108 3.911 0.107 2.194 - 3TET C63 109 3.773 -0.098 2.248 - 3TET N3 110 3.762 -0.048 2.385 - 3TET C64 111 3.868 -0.211 2.259 - 3TET C65 112 3.735 0.373 2.226 - 3TET C66 113 3.610 0.371 2.283 - 3TET H39 114 3.688 0.523 2.578 - 3TET H40 115 3.908 0.521 2.484 - 3TET H41 116 4.199 0.255 2.025 - 3TET H42 117 4.413 0.254 2.115 - 3TET H43 118 4.558 0.336 2.064 - 3TET H44 119 4.441 0.308 1.939 - 3TET H45 120 4.267 0.621 2.222 - 3TET H46 121 4.050 0.617 2.322 - 3TET H47 122 3.983 0.244 1.884 - 3TET H48 123 3.838 0.069 1.816 - 3TET H49 124 3.757 -0.098 1.979 - 3TET H50 125 3.930 0.125 2.299 - 3TET H51 126 3.678 -0.135 2.210 - 3TET H52 127 3.838 -0.074 2.447 - 3TET H53 128 3.818 -0.292 2.314 - 3TET H54 129 3.962 -0.179 2.304 - 3TET H55 130 3.893 -0.248 2.160 - 3TET H56 131 3.748 0.356 2.120 - 3TET H57 132 3.528 0.340 2.219 - 4TET C67 133 3.654 0.020 2.434 - 4TET O7 134 3.552 0.026 2.365 - 4TET C68 135 3.667 0.106 2.555 - 4TET C69 136 3.555 0.124 2.628 - 4TET C70 137 3.551 0.206 2.738 - 4TET C71 138 3.668 0.267 2.782 - 4TET C72 139 3.668 0.359 2.900 - 4TET C73 140 3.776 0.371 2.990 - 4TET C74 141 3.764 0.481 3.087 - 4TET C75 142 3.657 0.566 3.094 - 4TET O8 143 3.653 0.663 3.187 - 4TET C76 144 3.559 0.768 3.193 - 4TET C77 145 3.559 0.552 2.997 - 4TET C78 146 3.564 0.447 2.903 - 4TET C79 147 3.890 0.278 2.994 - 4TET C80 148 4.015 0.333 3.038 - 4TET C81 149 4.128 0.247 3.050 - 4TET C82 150 4.120 0.112 3.015 - 4TET C83 151 4.000 0.058 2.983 - 4TET C84 152 3.887 0.139 2.972 - 4TET C85 153 3.988 -0.090 2.945 - 4TET N4 154 3.934 -0.094 2.806 - 4TET C86 155 3.891 -0.173 3.037 - 4TET C87 156 3.784 0.249 2.707 - 4TET C88 157 3.787 0.165 2.600 - 4TET H58 158 3.466 0.074 2.592 - 4TET H59 159 3.457 0.226 2.790 - 4TET H60 160 3.844 0.503 3.157 - 4TET H61 161 3.555 0.832 3.106 - 4TET H62 162 3.591 0.828 3.279 - 4TET H63 163 3.455 0.734 3.199 - 4TET H64 164 3.480 0.627 2.995 - 4TET H65 165 3.488 0.438 2.826 - 4TET H66 166 4.033 0.439 3.058 - 4TET H67 167 4.229 0.282 3.073 - 4TET H68 168 4.211 0.053 3.016 - 4TET H69 169 3.793 0.096 2.939 - 4TET H70 170 4.090 -0.127 2.961 - 4TET H71 171 3.867 -0.018 2.790 - 4TET H72 172 3.931 -0.173 3.138 - 4TET H73 173 3.877 -0.272 2.992 - 4TET H74 174 3.793 -0.124 3.041 - 4TET H75 175 3.876 0.304 2.722 - 4TET H76 176 3.884 0.156 2.553 - 5CAP C89 177 4.061 0.820 2.027 - 5CAP O9 178 3.995 0.905 2.124 - 5CAP H77 179 4.003 0.733 1.997 - 5CAP H78 180 4.162 0.791 2.062 - 5CAP H79 181 4.063 0.889 1.942 - 6CAP C90 182 4.095 -0.346 2.514 - 6CAP C91 183 4.188 -0.240 2.587 - 6CAP C92 184 4.241 -0.135 2.488 - 6CAP C93 185 4.308 -0.323 2.628 - 6CAP O10 186 4.128 -0.169 2.702 - 6CAP C94 187 4.002 -0.124 2.694 - 6CAP O11 188 3.939 -0.104 2.592 - 6CAP H80 189 4.064 -0.426 2.581 - 6CAP H81 190 4.151 -0.393 2.432 - 6CAP H82 191 4.002 -0.300 2.479 - 6CAP H83 192 4.313 -0.067 2.535 - 6CAP H84 193 4.162 -0.083 2.434 - 6CAP H85 194 4.299 -0.180 2.407 - 6CAP H86 195 4.357 -0.379 2.549 - 6CAP H87 196 4.392 -0.266 2.668 - 6CAP H88 197 4.273 -0.382 2.712 - 4.31519 4.31519 4.31519 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184200.0 - 197 - 1TET C1 1 3.721 1.059 2.049 - 1TET O1 2 3.638 1.086 1.962 - 1TET C2 3 3.702 1.113 2.185 - 1TET C3 4 3.574 1.115 2.248 - 1TET C4 5 3.556 1.161 2.373 - 1TET C5 6 3.661 1.209 2.454 - 1TET C6 7 3.637 1.264 2.586 - 1TET C7 8 3.711 1.232 2.701 - 1TET C8 9 3.685 1.298 2.824 - 1TET C9 10 3.584 1.393 2.830 - 1TET O2 11 3.563 1.442 2.959 - 1TET C10 12 3.455 1.540 2.973 - 1TET C11 13 3.516 1.427 2.716 - 1TET C12 14 3.542 1.358 2.600 - 1TET C13 15 3.817 1.126 2.696 - 1TET C14 16 3.939 1.153 2.754 - 1TET C15 17 4.037 1.050 2.755 - 1TET C16 18 4.013 0.927 2.699 - 1TET C17 19 3.887 0.896 2.641 - 1TET C18 20 3.792 1.000 2.645 - 1TET C19 21 3.866 0.755 2.580 - 1TET N1 22 3.751 0.755 2.496 - 1TET C20 23 3.843 0.649 2.690 - 1TET C21 24 3.786 1.212 2.388 - 1TET C22 25 3.809 1.155 2.265 - 1TET H1 26 3.485 1.085 2.194 - 1TET H2 27 3.457 1.149 2.416 - 1TET H3 28 3.745 1.275 2.911 - 1TET H4 29 3.476 1.631 2.915 - 1TET H5 30 3.439 1.561 3.079 - 1TET H6 31 3.366 1.502 2.923 - 1TET H7 32 3.432 1.498 2.715 - 1TET H8 33 3.483 1.377 2.511 - 1TET H9 34 3.952 1.251 2.800 - 1TET H10 35 4.132 1.074 2.802 - 1TET H11 36 4.093 0.856 2.686 - 1TET H12 37 3.698 0.983 2.594 - 1TET H13 38 3.954 0.728 2.521 - 1TET H14 39 3.660 0.738 2.540 - 1TET H15 40 3.743 0.670 2.733 - 1TET H16 41 3.915 0.658 2.771 - 1TET H17 42 3.852 0.547 2.651 - 1TET H18 43 3.870 1.252 2.444 - 1TET H19 44 3.909 1.151 2.226 - 2TET C23 45 3.753 0.766 2.359 - 2TET O3 46 3.863 0.776 2.299 - 2TET C24 47 3.631 0.779 2.282 - 2TET C25 48 3.502 0.812 2.331 - 2TET C26 49 3.387 0.817 2.255 - 2TET C27 50 3.394 0.781 2.119 - 2TET C28 51 3.272 0.784 2.031 - 2TET C29 52 3.141 0.735 2.073 - 2TET C30 53 3.036 0.736 1.977 - 2TET C31 54 3.047 0.790 1.848 - 2TET O4 55 2.953 0.790 1.749 - 2TET C32 56 2.866 0.676 1.758 - 2TET C33 57 3.170 0.848 1.813 - 2TET C34 58 3.274 0.844 1.903 - 2TET C35 59 3.107 0.665 2.196 - 2TET C36 60 2.991 0.683 2.271 - 2TET C37 61 2.961 0.605 2.388 - 2TET C38 62 3.051 0.504 2.425 - 2TET C39 63 3.163 0.475 2.347 - 2TET C40 64 3.191 0.559 2.236 - 2TET C41 65 3.253 0.357 2.390 - 2TET N2 66 3.385 0.358 2.328 - 2TET C42 67 3.182 0.228 2.354 - 2TET C43 68 3.519 0.736 2.068 - 2TET C44 69 3.633 0.735 2.148 - 2TET H20 70 3.489 0.826 2.439 - 2TET H21 71 3.294 0.847 2.302 - 2TET H22 72 2.941 0.694 2.005 - 2TET H23 73 2.813 0.666 1.663 - 2TET H24 74 2.793 0.685 1.839 - 2TET H25 75 2.920 0.582 1.777 - 2TET H26 76 3.172 0.906 1.721 - 2TET H27 77 3.367 0.895 1.874 - 2TET H28 78 2.927 0.767 2.243 - 2TET H29 79 2.867 0.616 2.440 - 2TET H30 80 3.034 0.446 2.515 - 2TET H31 81 3.284 0.544 2.184 - 2TET H32 82 3.267 0.357 2.498 - 2TET H33 83 3.413 0.271 2.282 - 2TET H34 84 3.102 0.199 2.423 - 2TET H35 85 3.251 0.143 2.360 - 2TET H36 86 3.129 0.241 2.259 - 2TET H37 87 3.529 0.703 1.965 - 2TET H38 88 3.724 0.701 2.102 - 3TET C45 89 3.493 0.425 2.383 - 3TET O5 90 3.473 0.494 2.486 - 3TET C46 91 3.628 0.396 2.330 - 3TET C47 92 3.747 0.447 2.386 - 3TET C48 93 3.866 0.433 2.320 - 3TET C49 94 3.875 0.367 2.196 - 3TET C50 95 4.004 0.367 2.123 - 3TET C51 96 4.048 0.252 2.041 - 3TET C52 97 4.173 0.264 1.972 - 3TET C53 98 4.243 0.384 1.966 - 3TET O6 99 4.350 0.399 1.877 - 3TET C54 100 4.326 0.363 1.740 - 3TET C55 101 4.206 0.489 2.055 - 3TET C56 102 4.088 0.481 2.126 - 3TET C57 103 3.980 0.119 2.036 - 3TET C58 104 3.957 0.058 1.918 - 3TET C59 105 3.885 -0.059 1.905 - 3TET C60 106 3.840 -0.127 2.025 - 3TET C61 107 3.869 -0.074 2.152 - 3TET C62 108 3.936 0.054 2.152 - 3TET C63 109 3.846 -0.144 2.284 - 3TET N3 110 3.817 -0.043 2.388 - 3TET C64 111 3.970 -0.220 2.337 - 3TET C65 112 3.759 0.313 2.148 - 3TET C66 113 3.638 0.323 2.209 - 3TET H39 114 3.733 0.502 2.478 - 3TET H40 115 3.950 0.482 2.367 - 3TET H41 116 4.192 0.177 1.909 - 3TET H42 117 4.424 0.366 1.691 - 3TET H43 118 4.252 0.430 1.697 - 3TET H44 119 4.284 0.264 1.728 - 3TET H45 120 4.263 0.581 2.059 - 3TET H46 121 4.054 0.570 2.177 - 3TET H47 122 3.997 0.106 1.829 - 3TET H48 123 3.871 -0.105 1.807 - 3TET H49 124 3.782 -0.220 2.022 - 3TET H50 125 3.968 0.095 2.247 - 3TET H51 126 3.764 -0.216 2.283 - 3TET H52 127 3.889 -0.031 2.461 - 3TET H53 128 3.949 -0.260 2.437 - 3TET H54 129 4.061 -0.160 2.337 - 3TET H55 130 3.983 -0.305 2.269 - 3TET H56 131 3.747 0.262 2.053 - 3TET H57 132 3.552 0.279 2.160 - 4TET C67 133 3.696 0.021 2.404 - 4TET O7 134 3.604 -0.009 2.332 - 4TET C68 135 3.676 0.112 2.511 - 4TET C69 136 3.546 0.148 2.557 - 4TET C70 137 3.536 0.243 2.663 - 4TET C71 138 3.652 0.305 2.718 - 4TET C72 139 3.640 0.405 2.829 - 4TET C73 140 3.714 0.402 2.954 - 4TET C74 141 3.685 0.508 3.042 - 4TET C75 142 3.597 0.609 3.016 - 4TET O8 143 3.601 0.712 3.103 - 4TET C76 144 3.630 0.839 3.037 - 4TET C77 145 3.516 0.603 2.906 - 4TET C78 146 3.538 0.504 2.816 - 4TET C79 147 3.824 0.307 2.981 - 4TET C80 148 3.953 0.354 3.030 - 4TET C81 149 4.054 0.259 3.068 - 4TET C82 150 4.021 0.123 3.054 - 4TET C83 151 3.898 0.081 3.003 - 4TET C84 152 3.797 0.171 2.973 - 4TET C85 153 3.879 -0.066 2.988 - 4TET N4 154 3.879 -0.096 2.850 - 4TET C86 155 3.743 -0.111 3.048 - 4TET C87 156 3.771 0.275 2.664 - 4TET C88 157 3.785 0.180 2.560 - 4TET H58 158 3.453 0.108 2.516 - 4TET H59 159 3.439 0.271 2.706 - 4TET H60 160 3.750 0.510 3.129 - 4TET H61 161 3.664 0.910 3.112 - 4TET H62 162 3.545 0.880 2.981 - 4TET H63 163 3.712 0.824 2.965 - 4TET H64 164 3.432 0.671 2.898 - 4TET H65 165 3.463 0.499 2.738 - 4TET H66 166 3.973 0.460 3.040 - 4TET H67 167 4.155 0.289 3.096 - 4TET H68 168 4.093 0.046 3.076 - 4TET H69 169 3.706 0.134 2.927 - 4TET H70 170 3.958 -0.117 3.042 - 4TET H71 171 3.798 -0.077 2.790 - 4TET H72 172 3.660 -0.048 3.013 - 4TET H73 173 3.749 -0.112 3.157 - 4TET H74 174 3.710 -0.209 3.009 - 4TET H75 175 3.862 0.319 2.703 - 4TET H76 176 3.886 0.156 2.527 - 5CAP C89 177 3.856 0.924 1.902 - 5CAP O9 178 3.836 0.987 2.029 - 5CAP H77 179 3.946 0.861 1.906 - 5CAP H78 180 3.858 1.000 1.824 - 5CAP H79 181 3.770 0.858 1.884 - 6CAP C90 182 4.272 -0.217 2.666 - 6CAP C91 183 4.243 -0.101 2.771 - 6CAP C92 184 4.251 0.033 2.702 - 6CAP C93 185 4.349 -0.105 2.886 - 6CAP O10 186 4.117 -0.120 2.837 - 6CAP C94 187 3.994 -0.118 2.772 - 6CAP O11 188 3.965 -0.130 2.653 - 6CAP H80 189 4.197 -0.221 2.585 - 6CAP H81 190 4.250 -0.315 2.707 - 6CAP H82 191 4.376 -0.211 2.632 - 6CAP H83 192 4.265 0.111 2.777 - 6CAP H84 193 4.162 0.051 2.640 - 6CAP H85 194 4.332 0.039 2.629 - 6CAP H86 195 4.445 -0.086 2.836 - 6CAP H87 196 4.334 -0.019 2.950 - 6CAP H88 197 4.352 -0.200 2.939 - 4.31533 4.31533 4.31533 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184400.0 - 197 - 1TET C1 1 3.756 1.000 2.000 - 1TET O1 2 3.666 0.987 1.917 - 1TET C2 3 3.725 1.074 2.132 - 1TET C3 4 3.591 1.103 2.178 - 1TET C4 5 3.571 1.166 2.302 - 1TET C5 6 3.675 1.210 2.391 - 1TET C6 7 3.646 1.281 2.519 - 1TET C7 8 3.704 1.250 2.646 - 1TET C8 9 3.678 1.331 2.753 - 1TET C9 10 3.591 1.438 2.754 - 1TET O2 11 3.588 1.512 2.869 - 1TET C10 12 3.532 1.643 2.857 - 1TET C11 13 3.526 1.464 2.630 - 1TET C12 14 3.561 1.392 2.518 - 1TET C13 15 3.801 1.141 2.665 - 1TET C14 16 3.926 1.162 2.725 - 1TET C15 17 4.013 1.054 2.751 - 1TET C16 18 3.972 0.929 2.709 - 1TET C17 19 3.855 0.900 2.640 - 1TET C18 20 3.767 1.007 2.622 - 1TET C19 21 3.820 0.759 2.608 - 1TET N1 22 3.725 0.746 2.504 - 1TET C20 23 3.768 0.692 2.730 - 1TET C21 24 3.803 1.181 2.344 - 1TET C22 25 3.825 1.118 2.219 - 1TET H1 26 3.500 1.073 2.128 - 1TET H2 27 3.466 1.186 2.322 - 1TET H3 28 3.714 1.311 2.853 - 1TET H4 29 3.425 1.626 2.843 - 1TET H5 30 3.576 1.705 2.778 - 1TET H6 31 3.548 1.699 2.949 - 1TET H7 32 3.452 1.543 2.623 - 1TET H8 33 3.518 1.427 2.424 - 1TET H9 34 3.956 1.264 2.751 - 1TET H10 35 4.105 1.065 2.807 - 1TET H11 36 4.048 0.853 2.722 - 1TET H12 37 3.675 0.995 2.567 - 1TET H13 38 3.907 0.702 2.573 - 1TET H14 39 3.631 0.714 2.528 - 1TET H15 40 3.676 0.734 2.773 - 1TET H16 41 3.839 0.695 2.813 - 1TET H17 42 3.757 0.585 2.714 - 1TET H18 43 3.890 1.207 2.402 - 1TET H19 44 3.928 1.094 2.193 - 2TET C23 45 3.750 0.754 2.368 - 2TET O3 46 3.861 0.768 2.325 - 2TET C24 47 3.630 0.752 2.272 - 2TET C25 48 3.505 0.798 2.314 - 2TET C26 49 3.397 0.783 2.233 - 2TET C27 50 3.404 0.736 2.098 - 2TET C28 51 3.283 0.748 2.011 - 2TET C29 52 3.149 0.718 2.050 - 2TET C30 53 3.048 0.739 1.953 - 2TET C31 54 3.074 0.784 1.825 - 2TET O4 55 2.975 0.805 1.724 - 2TET C32 56 2.853 0.734 1.727 - 2TET C33 57 3.205 0.824 1.791 - 2TET C34 58 3.305 0.800 1.886 - 2TET C35 59 3.118 0.653 2.181 - 2TET C36 60 2.998 0.695 2.245 - 2TET C37 61 2.942 0.625 2.352 - 2TET C38 62 3.009 0.513 2.397 - 2TET C39 63 3.135 0.469 2.345 - 2TET C40 64 3.177 0.541 2.231 - 2TET C41 65 3.208 0.352 2.405 - 2TET N2 66 3.340 0.333 2.357 - 2TET C42 67 3.127 0.223 2.387 - 2TET C43 68 3.525 0.701 2.052 - 2TET C44 69 3.642 0.708 2.133 - 2TET H20 70 3.495 0.846 2.410 - 2TET H21 71 3.301 0.815 2.271 - 2TET H22 72 2.947 0.711 1.982 - 2TET H23 73 2.807 0.759 1.823 - 2TET H24 74 2.864 0.625 1.732 - 2TET H25 75 2.789 0.772 1.646 - 2TET H26 76 3.229 0.856 1.691 - 2TET H27 77 3.403 0.826 1.847 - 2TET H28 78 2.936 0.779 2.213 - 2TET H29 79 2.848 0.658 2.392 - 2TET H30 80 2.971 0.455 2.481 - 2TET H31 81 3.272 0.509 2.189 - 2TET H32 82 3.216 0.370 2.513 - 2TET H33 83 3.346 0.281 2.269 - 2TET H34 84 3.021 0.237 2.408 - 2TET H35 85 3.160 0.138 2.448 - 2TET H36 86 3.143 0.191 2.284 - 2TET H37 87 3.529 0.674 1.946 - 2TET H38 88 3.737 0.671 2.095 - 3TET C45 89 3.453 0.396 2.405 - 3TET O5 90 3.446 0.457 2.511 - 3TET C46 91 3.573 0.402 2.323 - 3TET C47 92 3.691 0.442 2.383 - 3TET C48 93 3.807 0.441 2.308 - 3TET C49 94 3.811 0.404 2.173 - 3TET C50 95 3.934 0.420 2.091 - 3TET C51 96 3.996 0.318 2.018 - 3TET C52 97 4.105 0.351 1.931 - 3TET C53 98 4.155 0.482 1.920 - 3TET O6 99 4.262 0.510 1.841 - 3TET C54 100 4.339 0.402 1.792 - 3TET C55 101 4.105 0.586 2.003 - 3TET C56 102 3.995 0.554 2.088 - 3TET C57 103 3.942 0.176 2.025 - 3TET C58 104 3.913 0.109 1.908 - 3TET C59 105 3.890 -0.032 1.921 - 3TET C60 106 3.890 -0.099 2.045 - 3TET C61 107 3.911 -0.026 2.162 - 3TET C62 108 3.945 0.108 2.147 - 3TET C63 109 3.925 -0.095 2.295 - 3TET N3 110 3.896 -0.003 2.405 - 3TET C64 111 4.066 -0.154 2.305 - 3TET C65 112 3.695 0.356 2.114 - 3TET C66 113 3.576 0.358 2.190 - 3TET H39 114 3.703 0.466 2.488 - 3TET H40 115 3.903 0.482 2.340 - 3TET H41 116 4.140 0.273 1.864 - 3TET H42 117 4.429 0.431 1.736 - 3TET H43 118 4.280 0.339 1.724 - 3TET H44 119 4.377 0.332 1.869 - 3TET H45 120 4.149 0.685 1.992 - 3TET H46 121 3.962 0.642 2.143 - 3TET H47 122 3.910 0.154 1.810 - 3TET H48 123 3.856 -0.084 1.832 - 3TET H49 124 3.867 -0.206 2.044 - 3TET H50 125 3.973 0.170 2.232 - 3TET H51 126 3.855 -0.179 2.297 - 3TET H52 127 3.969 0.003 2.477 - 3TET H53 128 4.142 -0.076 2.293 - 3TET H54 129 4.077 -0.231 2.229 - 3TET H55 130 4.087 -0.201 2.402 - 3TET H56 131 3.690 0.315 2.012 - 3TET H57 132 3.481 0.342 2.141 - 4TET C67 133 3.772 0.020 2.458 - 4TET O7 134 3.676 -0.033 2.403 - 4TET C68 135 3.742 0.111 2.567 - 4TET C69 136 3.615 0.118 2.618 - 4TET C70 137 3.594 0.200 2.723 - 4TET C71 138 3.695 0.281 2.778 - 4TET C72 139 3.658 0.376 2.889 - 4TET C73 140 3.726 0.381 3.014 - 4TET C74 141 3.693 0.482 3.100 - 4TET C75 142 3.586 0.567 3.079 - 4TET O8 143 3.555 0.663 3.170 - 4TET C76 144 3.451 0.757 3.152 - 4TET C77 145 3.526 0.562 2.956 - 4TET C78 146 3.551 0.467 2.859 - 4TET C79 147 3.828 0.284 3.059 - 4TET C80 148 3.933 0.320 3.141 - 4TET C81 149 4.036 0.232 3.174 - 4TET C82 150 4.026 0.104 3.130 - 4TET C83 151 3.919 0.057 3.054 - 4TET C84 152 3.820 0.150 3.017 - 4TET C85 153 3.906 -0.083 3.008 - 4TET N4 154 3.908 -0.093 2.864 - 4TET C86 155 3.786 -0.157 3.059 - 4TET C87 156 3.824 0.277 2.720 - 4TET C88 157 3.845 0.196 2.614 - 4TET H58 158 3.535 0.051 2.587 - 4TET H59 159 3.496 0.219 2.767 - 4TET H60 160 3.739 0.487 3.198 - 4TET H61 161 3.460 0.836 3.227 - 4TET H62 162 3.350 0.713 3.158 - 4TET H63 163 3.455 0.809 3.057 - 4TET H64 164 3.454 0.641 2.937 - 4TET H65 165 3.492 0.471 2.770 - 4TET H66 166 3.947 0.423 3.174 - 4TET H67 167 4.120 0.261 3.238 - 4TET H68 168 4.110 0.041 3.158 - 4TET H69 169 3.732 0.115 2.964 - 4TET H70 170 3.991 -0.140 3.047 - 4TET H71 171 3.840 -0.042 2.808 - 4TET H72 172 3.697 -0.109 3.017 - 4TET H73 173 3.774 -0.148 3.168 - 4TET H74 174 3.786 -0.263 3.034 - 4TET H75 175 3.894 0.349 2.761 - 4TET H76 176 3.947 0.194 2.576 - 5CAP C89 177 3.916 0.904 1.861 - 5CAP O9 178 3.889 0.973 1.986 - 5CAP H77 179 3.886 0.962 1.773 - 5CAP H78 180 3.863 0.808 1.862 - 5CAP H79 181 4.022 0.883 1.851 - 6CAP C90 182 4.264 -0.257 2.649 - 6CAP C91 183 4.263 -0.172 2.776 - 6CAP C92 184 4.327 -0.035 2.740 - 6CAP C93 185 4.351 -0.243 2.871 - 6CAP O10 186 4.135 -0.168 2.843 - 6CAP C94 187 4.026 -0.108 2.794 - 6CAP O11 188 4.015 -0.066 2.681 - 6CAP H80 189 4.364 -0.296 2.630 - 6CAP H81 190 4.235 -0.199 2.560 - 6CAP H82 191 4.193 -0.340 2.661 - 6CAP H83 192 4.436 -0.037 2.726 - 6CAP H84 193 4.308 0.023 2.831 - 6CAP H85 194 4.284 0.014 2.654 - 6CAP H86 195 4.448 -0.256 2.821 - 6CAP H87 196 4.369 -0.191 2.965 - 6CAP H88 197 4.312 -0.341 2.899 - 4.31292 4.31292 4.31292 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 185200.0 - 197 - 1TET C1 1 3.775 1.003 2.013 - 1TET O1 2 3.679 0.971 1.942 - 1TET C2 3 3.741 1.099 2.125 - 1TET C3 4 3.608 1.153 2.141 - 1TET C4 5 3.577 1.237 2.253 - 1TET C5 6 3.671 1.267 2.352 - 1TET C6 7 3.636 1.341 2.471 - 1TET C7 8 3.682 1.299 2.595 - 1TET C8 9 3.653 1.377 2.710 - 1TET C9 10 3.571 1.489 2.702 - 1TET O2 11 3.537 1.551 2.821 - 1TET C10 12 3.436 1.649 2.822 - 1TET C11 13 3.522 1.531 2.576 - 1TET C12 14 3.558 1.455 2.460 - 1TET C13 15 3.775 1.187 2.629 - 1TET C14 16 3.891 1.218 2.704 - 1TET C15 17 3.971 1.111 2.749 - 1TET C16 18 3.931 0.975 2.728 - 1TET C17 19 3.809 0.940 2.672 - 1TET C18 20 3.731 1.052 2.625 - 1TET C19 21 3.779 0.798 2.638 - 1TET N1 22 3.682 0.790 2.533 - 1TET C20 23 3.723 0.726 2.762 - 1TET C21 24 3.804 1.226 2.323 - 1TET C22 25 3.843 1.152 2.217 - 1TET H1 26 3.524 1.134 2.075 - 1TET H2 27 3.475 1.268 2.264 - 1TET H3 28 3.689 1.354 2.809 - 1TET H4 29 3.434 1.686 2.925 - 1TET H5 30 3.344 1.595 2.800 - 1TET H6 31 3.448 1.732 2.751 - 1TET H7 32 3.474 1.627 2.555 - 1TET H8 33 3.525 1.494 2.364 - 1TET H9 34 3.921 1.320 2.727 - 1TET H10 35 4.065 1.137 2.795 - 1TET H11 36 4.003 0.904 2.769 - 1TET H12 37 3.633 1.030 2.583 - 1TET H13 38 3.872 0.752 2.604 - 1TET H14 39 3.589 0.757 2.560 - 1TET H15 40 3.684 0.629 2.734 - 1TET H16 41 3.641 0.784 2.806 - 1TET H17 42 3.795 0.727 2.845 - 1TET H18 43 3.884 1.248 2.393 - 1TET H19 44 3.948 1.127 2.210 - 2TET C23 45 3.705 0.801 2.398 - 2TET O3 46 3.818 0.824 2.361 - 2TET C24 47 3.600 0.772 2.300 - 2TET C25 48 3.462 0.793 2.331 - 2TET C26 49 3.363 0.776 2.237 - 2TET C27 50 3.400 0.728 2.108 - 2TET C28 51 3.297 0.710 2.001 - 2TET C29 52 3.168 0.639 2.016 - 2TET C30 53 3.083 0.638 1.905 - 2TET C31 54 3.116 0.704 1.789 - 2TET O4 55 3.023 0.705 1.688 - 2TET C32 56 2.919 0.601 1.677 - 2TET C33 57 3.237 0.772 1.777 - 2TET C34 58 3.327 0.776 1.879 - 2TET C35 59 3.122 0.588 2.141 - 2TET C36 60 2.999 0.623 2.191 - 2TET C37 61 2.957 0.578 2.318 - 2TET C38 62 3.036 0.491 2.394 - 2TET C39 63 3.160 0.449 2.349 - 2TET C40 64 3.198 0.491 2.220 - 2TET C41 65 3.238 0.355 2.435 - 2TET N2 66 3.378 0.358 2.389 - 2TET C42 67 3.178 0.208 2.434 - 2TET C43 68 3.533 0.706 2.072 - 2TET C44 69 3.631 0.727 2.170 - 2TET H20 70 3.441 0.832 2.430 - 2TET H21 71 3.259 0.789 2.266 - 2TET H22 72 2.981 0.603 1.912 - 2TET H23 73 2.829 0.632 1.732 - 2TET H24 74 2.954 0.512 1.729 - 2TET H25 75 2.890 0.576 1.576 - 2TET H26 76 3.255 0.824 1.683 - 2TET H27 77 3.416 0.836 1.865 - 2TET H28 78 2.931 0.689 2.137 - 2TET H29 79 2.857 0.600 2.354 - 2TET H30 80 3.003 0.456 2.491 - 2TET H31 81 3.290 0.463 2.169 - 2TET H32 82 3.232 0.389 2.539 - 2TET H33 83 3.397 0.287 2.319 - 2TET H34 84 3.072 0.212 2.457 - 2TET H35 85 3.227 0.148 2.512 - 2TET H36 86 3.194 0.149 2.342 - 2TET H37 87 3.570 0.680 1.973 - 2TET H38 88 3.733 0.708 2.137 - 3TET C45 89 3.481 0.437 2.433 - 3TET O5 90 3.447 0.517 2.523 - 3TET C46 91 3.614 0.421 2.369 - 3TET C47 92 3.725 0.481 2.424 - 3TET C48 93 3.856 0.469 2.368 - 3TET C49 94 3.874 0.401 2.243 - 3TET C50 95 4.009 0.403 2.182 - 3TET C51 96 4.070 0.297 2.102 - 3TET C52 97 4.185 0.328 2.031 - 3TET C53 98 4.249 0.448 2.045 - 3TET O6 99 4.367 0.461 1.977 - 3TET C54 100 4.401 0.592 1.927 - 3TET C55 101 4.199 0.548 2.124 - 3TET C56 102 4.080 0.526 2.191 - 3TET C57 103 4.012 0.163 2.092 - 3TET C58 104 4.003 0.105 1.962 - 3TET C59 105 3.943 -0.013 1.943 - 3TET C60 106 3.877 -0.077 2.051 - 3TET C61 107 3.884 -0.027 2.177 - 3TET C62 108 3.952 0.094 2.201 - 3TET C63 109 3.805 -0.101 2.284 - 3TET N3 110 3.769 -0.025 2.402 - 3TET C64 111 3.881 -0.227 2.327 - 3TET C65 112 3.761 0.350 2.186 - 3TET C66 113 3.634 0.359 2.246 - 3TET H39 114 3.722 0.536 2.518 - 3TET H40 115 3.935 0.528 2.414 - 3TET H41 116 4.232 0.254 1.966 - 3TET H42 117 4.310 0.646 1.903 - 3TET H43 118 4.467 0.576 1.841 - 3TET H44 119 4.461 0.646 2.002 - 3TET H45 120 4.257 0.639 2.140 - 3TET H46 121 4.044 0.616 2.239 - 3TET H47 122 4.043 0.156 1.875 - 3TET H48 123 3.933 -0.054 1.844 - 3TET H49 124 3.818 -0.165 2.027 - 3TET H50 125 3.954 0.137 2.301 - 3TET H51 126 3.712 -0.146 2.247 - 3TET H52 127 3.837 -0.033 2.477 - 3TET H53 128 3.823 -0.287 2.398 - 3TET H54 129 3.974 -0.202 2.378 - 3TET H55 130 3.898 -0.286 2.235 - 3TET H56 131 3.769 0.293 2.094 - 3TET H57 132 3.549 0.322 2.190 - 4TET C67 133 3.654 0.048 2.423 - 4TET O7 134 3.565 0.051 2.338 - 4TET C68 135 3.650 0.128 2.544 - 4TET C69 136 3.530 0.151 2.608 - 4TET C70 137 3.518 0.235 2.722 - 4TET C71 138 3.630 0.297 2.771 - 4TET C72 139 3.627 0.385 2.893 - 4TET C73 140 3.729 0.404 2.986 - 4TET C74 141 3.714 0.499 3.091 - 4TET C75 142 3.597 0.576 3.113 - 4TET O8 143 3.591 0.677 3.211 - 4TET C76 144 3.687 0.672 3.309 - 4TET C77 145 3.499 0.561 3.013 - 4TET C78 146 3.513 0.474 2.902 - 4TET C79 147 3.850 0.325 2.979 - 4TET C80 148 3.976 0.385 2.990 - 4TET C81 149 4.091 0.310 2.997 - 4TET C82 150 4.081 0.168 2.985 - 4TET C83 151 3.959 0.103 2.972 - 4TET C84 152 3.840 0.183 2.975 - 4TET C85 153 3.951 -0.046 2.962 - 4TET N4 154 3.916 -0.066 2.820 - 4TET C86 155 3.854 -0.115 3.057 - 4TET C87 156 3.750 0.274 2.703 - 4TET C88 157 3.763 0.188 2.596 - 4TET H58 158 3.438 0.110 2.568 - 4TET H59 159 3.425 0.247 2.776 - 4TET H60 160 3.800 0.515 3.156 - 4TET H61 161 3.691 0.581 3.368 - 4TET H62 162 3.669 0.752 3.381 - 4TET H63 163 3.781 0.704 3.262 - 4TET H64 164 3.409 0.622 3.018 - 4TET H65 165 3.439 0.481 2.822 - 4TET H66 166 3.986 0.491 3.009 - 4TET H67 167 4.185 0.363 3.005 - 4TET H68 168 4.165 0.100 2.978 - 4TET H69 169 3.742 0.139 2.979 - 4TET H70 170 4.047 -0.093 2.983 - 4TET H71 171 3.835 -0.021 2.775 - 4TET H72 172 3.888 -0.091 3.157 - 4TET H73 173 3.862 -0.223 3.041 - 4TET H74 174 3.750 -0.083 3.046 - 4TET H75 175 3.838 0.328 2.734 - 4TET H76 176 3.858 0.166 2.549 - 5CAP C89 177 3.953 0.856 1.927 - 5CAP O9 178 3.910 0.981 1.984 - 5CAP H77 179 3.874 0.781 1.944 - 5CAP H78 180 4.038 0.822 1.986 - 5CAP H79 181 3.976 0.859 1.821 - 6CAP C90 182 4.123 -0.371 2.596 - 6CAP C91 183 4.187 -0.256 2.676 - 6CAP C92 184 4.252 -0.159 2.584 - 6CAP C93 185 4.297 -0.326 2.758 - 6CAP O10 186 4.104 -0.199 2.778 - 6CAP C94 187 3.992 -0.137 2.733 - 6CAP O11 188 3.963 -0.113 2.617 - 6CAP H80 189 4.054 -0.336 2.519 - 6CAP H81 190 4.066 -0.436 2.663 - 6CAP H82 191 4.196 -0.431 2.542 - 6CAP H83 192 4.341 -0.193 2.531 - 6CAP H84 193 4.289 -0.076 2.645 - 6CAP H85 194 4.180 -0.122 2.511 - 6CAP H86 195 4.347 -0.252 2.820 - 6CAP H87 196 4.254 -0.395 2.831 - 6CAP H88 197 4.366 -0.384 2.695 - 4.32091 4.32091 4.32091 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190400.0 - 197 - 1TET C1 1 3.549 1.115 2.057 - 1TET O1 2 3.435 1.079 2.023 - 1TET C2 3 3.563 1.162 2.199 - 1TET C3 4 3.454 1.153 2.291 - 1TET C4 5 3.478 1.199 2.423 - 1TET C5 6 3.600 1.248 2.465 - 1TET C6 7 3.621 1.293 2.607 - 1TET C7 8 3.727 1.251 2.696 - 1TET C8 9 3.725 1.289 2.831 - 1TET C9 10 3.621 1.374 2.883 - 1TET O2 11 3.615 1.419 3.013 - 1TET C10 12 3.734 1.439 3.093 - 1TET C11 13 3.527 1.424 2.789 - 1TET C12 14 3.524 1.381 2.658 - 1TET C13 15 3.824 1.151 2.649 - 1TET C14 16 3.957 1.203 2.634 - 1TET C15 17 4.056 1.115 2.605 - 1TET C16 18 4.025 0.978 2.575 - 1TET C17 19 3.891 0.933 2.581 - 1TET C18 20 3.795 1.024 2.622 - 1TET C19 21 3.858 0.789 2.559 - 1TET N1 22 3.745 0.772 2.464 - 1TET C20 23 3.837 0.713 2.693 - 1TET C21 24 3.705 1.262 2.373 - 1TET C22 25 3.689 1.217 2.234 - 1TET H1 26 3.360 1.108 2.262 - 1TET H2 27 3.405 1.198 2.504 - 1TET H3 28 3.800 1.256 2.901 - 1TET H4 29 3.821 1.465 3.031 - 1TET H5 30 3.749 1.344 3.144 - 1TET H6 31 3.717 1.519 3.166 - 1TET H7 32 3.445 1.485 2.829 - 1TET H8 33 3.446 1.413 2.589 - 1TET H9 34 3.980 1.308 2.649 - 1TET H10 35 4.159 1.140 2.583 - 1TET H11 36 4.100 0.904 2.549 - 1TET H12 37 3.691 0.997 2.631 - 1TET H13 38 3.943 0.737 2.515 - 1TET H14 39 3.657 0.736 2.503 - 1TET H15 40 3.820 0.606 2.674 - 1TET H16 41 3.752 0.755 2.749 - 1TET H17 42 3.918 0.733 2.763 - 1TET H18 43 3.798 1.307 2.406 - 1TET H19 44 3.768 1.235 2.163 - 2TET C23 45 3.759 0.765 2.333 - 2TET O3 46 3.868 0.752 2.280 - 2TET C24 47 3.641 0.754 2.244 - 2TET C25 48 3.519 0.803 2.286 - 2TET C26 49 3.403 0.793 2.204 - 2TET C27 50 3.407 0.739 2.073 - 2TET C28 51 3.278 0.736 1.996 - 2TET C29 52 3.153 0.689 2.042 - 2TET C30 53 3.034 0.690 1.957 - 2TET C31 54 3.038 0.724 1.826 - 2TET O4 55 2.945 0.701 1.726 - 2TET C32 56 2.819 0.637 1.757 - 2TET C33 57 3.163 0.773 1.778 - 2TET C34 58 3.280 0.770 1.865 - 2TET C35 59 3.128 0.647 2.179 - 2TET C36 60 3.021 0.695 2.249 - 2TET C37 61 2.993 0.655 2.378 - 2TET C38 62 3.080 0.561 2.438 - 2TET C39 63 3.189 0.499 2.372 - 2TET C40 64 3.201 0.545 2.244 - 2TET C41 65 3.277 0.395 2.433 - 2TET N2 66 3.403 0.382 2.372 - 2TET C42 67 3.203 0.268 2.410 - 2TET C43 68 3.530 0.676 2.038 - 2TET C44 69 3.645 0.688 2.120 - 2TET H20 70 3.513 0.851 2.384 - 2TET H21 71 3.310 0.831 2.242 - 2TET H22 72 2.942 0.650 1.998 - 2TET H23 73 2.776 0.696 1.838 - 2TET H24 74 2.837 0.532 1.780 - 2TET H25 75 2.762 0.650 1.664 - 2TET H26 76 3.164 0.799 1.674 - 2TET H27 77 3.374 0.804 1.823 - 2TET H28 78 2.947 0.765 2.211 - 2TET H29 79 2.908 0.697 2.431 - 2TET H30 80 3.053 0.526 2.537 - 2TET H31 81 3.293 0.511 2.196 - 2TET H32 82 3.283 0.403 2.543 - 2TET H33 83 3.408 0.304 2.306 - 2TET H34 84 3.108 0.272 2.464 - 2TET H35 85 3.267 0.180 2.423 - 2TET H36 86 3.189 0.246 2.304 - 2TET H37 87 3.547 0.630 1.941 - 2TET H38 88 3.742 0.645 2.098 - 3TET C45 89 3.528 0.438 2.398 - 3TET O5 90 3.530 0.526 2.485 - 3TET C46 91 3.645 0.402 2.320 - 3TET C47 92 3.769 0.434 2.370 - 3TET C48 93 3.884 0.411 2.288 - 3TET C49 94 3.872 0.367 2.160 - 3TET C50 95 3.991 0.359 2.076 - 3TET C51 96 4.017 0.240 2.008 - 3TET C52 97 4.135 0.233 1.934 - 3TET C53 98 4.220 0.344 1.926 - 3TET O6 99 4.340 0.317 1.863 - 3TET C54 100 4.453 0.392 1.893 - 3TET C55 101 4.193 0.463 1.995 - 3TET C56 102 4.081 0.467 2.069 - 3TET C57 103 3.933 0.119 2.009 - 3TET C58 104 3.882 0.071 1.890 - 3TET C59 105 3.794 -0.039 1.894 - 3TET C60 106 3.768 -0.104 2.016 - 3TET C61 107 3.821 -0.057 2.138 - 3TET C62 108 3.894 0.057 2.133 - 3TET C63 109 3.792 -0.120 2.274 - 3TET N3 110 3.795 -0.022 2.385 - 3TET C64 111 3.890 -0.233 2.301 - 3TET C65 112 3.742 0.341 2.110 - 3TET C66 113 3.628 0.360 2.189 - 3TET H39 114 3.776 0.477 2.468 - 3TET H40 115 3.983 0.440 2.323 - 3TET H41 116 4.167 0.138 1.893 - 3TET H42 117 4.487 0.387 1.997 - 3TET H43 118 4.441 0.498 1.867 - 3TET H44 119 4.546 0.365 1.843 - 3TET H45 120 4.256 0.550 1.983 - 3TET H46 121 4.052 0.557 2.121 - 3TET H47 122 3.898 0.117 1.793 - 3TET H48 123 3.741 -0.065 1.803 - 3TET H49 124 3.704 -0.192 2.009 - 3TET H50 125 3.924 0.109 2.224 - 3TET H51 126 3.686 -0.147 2.265 - 3TET H52 127 3.873 -0.031 2.450 - 3TET H53 128 3.882 -0.268 2.405 - 3TET H54 129 3.992 -0.195 2.285 - 3TET H55 130 3.855 -0.314 2.237 - 3TET H56 131 3.724 0.315 2.005 - 3TET H57 132 3.528 0.341 2.151 - 4TET C67 133 3.683 0.031 2.440 - 4TET O7 134 3.577 0.003 2.387 - 4TET C68 135 3.682 0.128 2.554 - 4TET C69 136 3.573 0.135 2.633 - 4TET C70 137 3.564 0.225 2.737 - 4TET C71 138 3.665 0.318 2.762 - 4TET C72 139 3.652 0.417 2.874 - 4TET C73 140 3.755 0.445 2.973 - 4TET C74 141 3.740 0.539 3.071 - 4TET C75 142 3.620 0.610 3.083 - 4TET O8 143 3.591 0.705 3.182 - 4TET C76 144 3.681 0.712 3.290 - 4TET C77 145 3.518 0.589 2.990 - 4TET C78 146 3.535 0.490 2.889 - 4TET C79 147 3.883 0.371 2.972 - 4TET C80 148 4.001 0.435 2.966 - 4TET C81 149 4.117 0.364 2.978 - 4TET C82 150 4.116 0.225 2.994 - 4TET C83 151 3.999 0.151 2.997 - 4TET C84 152 3.880 0.231 2.987 - 4TET C85 153 4.004 0.003 3.001 - 4TET N4 154 3.935 -0.027 2.873 - 4TET C86 155 3.913 -0.047 3.113 - 4TET C87 156 3.786 0.309 2.684 - 4TET C88 157 3.789 0.212 2.580 - 4TET H58 158 3.485 0.074 2.616 - 4TET H59 159 3.475 0.222 2.800 - 4TET H60 160 3.822 0.550 3.142 - 4TET H61 161 3.785 0.728 3.261 - 4TET H62 162 3.671 0.619 3.348 - 4TET H63 163 3.649 0.791 3.359 - 4TET H64 164 3.427 0.648 2.981 - 4TET H65 165 3.454 0.473 2.819 - 4TET H66 166 3.989 0.542 2.953 - 4TET H67 167 4.214 0.414 2.980 - 4TET H68 168 4.213 0.176 2.998 - 4TET H69 169 3.786 0.179 2.974 - 4TET H70 170 4.104 -0.039 3.011 - 4TET H71 171 3.855 0.030 2.843 - 4TET H72 172 3.934 -0.151 3.138 - 4TET H73 173 3.809 -0.022 3.089 - 4TET H74 174 3.933 0.009 3.205 - 4TET H75 175 3.865 0.382 2.698 - 4TET H76 176 3.880 0.204 2.522 - 5CAP C89 177 3.642 1.033 1.865 - 5CAP O9 178 3.661 1.091 1.991 - 5CAP H77 179 3.589 0.940 1.879 - 5CAP H78 180 3.739 1.013 1.817 - 5CAP H79 181 3.585 1.101 1.800 - 6CAP C90 182 4.086 -0.358 2.658 - 6CAP C91 183 4.171 -0.229 2.677 - 6CAP C92 184 4.202 -0.158 2.546 - 6CAP C93 185 4.313 -0.259 2.727 - 6CAP O10 186 4.121 -0.145 2.780 - 6CAP C94 187 4.002 -0.082 2.765 - 6CAP O11 188 3.930 -0.082 2.662 - 6CAP H80 189 4.137 -0.444 2.613 - 6CAP H81 190 4.002 -0.329 2.595 - 6CAP H82 191 4.046 -0.392 2.755 - 6CAP H83 192 4.240 -0.240 2.485 - 6CAP H84 193 4.287 -0.088 2.551 - 6CAP H85 194 4.115 -0.109 2.501 - 6CAP H86 195 4.310 -0.315 2.821 - 6CAP H87 196 4.370 -0.317 2.653 - 6CAP H88 197 4.373 -0.170 2.747 - 4.32445 4.32445 4.32445 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 191000.0 - 197 - 1TET C1 1 3.747 1.022 1.987 - 1TET O1 2 3.650 0.973 1.930 - 1TET C2 3 3.727 1.088 2.116 - 1TET C3 4 3.599 1.101 2.171 - 1TET C4 5 3.573 1.158 2.294 - 1TET C5 6 3.671 1.209 2.373 - 1TET C6 7 3.653 1.292 2.493 - 1TET C7 8 3.712 1.280 2.621 - 1TET C8 9 3.682 1.373 2.726 - 1TET C9 10 3.590 1.480 2.715 - 1TET O2 11 3.568 1.561 2.816 - 1TET C10 12 3.457 1.653 2.810 - 1TET C11 13 3.526 1.489 2.581 - 1TET C12 14 3.558 1.405 2.478 - 1TET C13 15 3.808 1.165 2.644 - 1TET C14 16 3.934 1.192 2.702 - 1TET C15 17 4.022 1.080 2.722 - 1TET C16 18 3.990 0.953 2.680 - 1TET C17 19 3.866 0.930 2.618 - 1TET C18 20 3.774 1.035 2.605 - 1TET C19 21 3.828 0.787 2.582 - 1TET N1 22 3.724 0.775 2.487 - 1TET C20 23 3.776 0.706 2.705 - 1TET C21 24 3.800 1.197 2.322 - 1TET C22 25 3.831 1.139 2.197 - 1TET H1 26 3.516 1.067 2.111 - 1TET H2 27 3.472 1.182 2.325 - 1TET H3 28 3.732 1.357 2.820 - 1TET H4 29 3.372 1.583 2.800 - 1TET H5 30 3.470 1.718 2.724 - 1TET H6 31 3.437 1.713 2.899 - 1TET H7 32 3.454 1.568 2.565 - 1TET H8 33 3.491 1.410 2.393 - 1TET H9 34 3.955 1.297 2.723 - 1TET H10 35 4.118 1.104 2.768 - 1TET H11 36 4.066 0.875 2.687 - 1TET H12 37 3.679 1.013 2.558 - 1TET H13 38 3.918 0.738 2.546 - 1TET H14 39 3.630 0.749 2.518 - 1TET H15 40 3.727 0.616 2.665 - 1TET H16 41 3.705 0.763 2.764 - 1TET H17 42 3.859 0.678 2.772 - 1TET H18 43 3.877 1.245 2.381 - 1TET H19 44 3.930 1.136 2.153 - 2TET C23 45 3.732 0.775 2.351 - 2TET O3 46 3.842 0.779 2.298 - 2TET C24 47 3.606 0.771 2.272 - 2TET C25 48 3.487 0.788 2.337 - 2TET C26 49 3.367 0.783 2.269 - 2TET C27 50 3.364 0.753 2.135 - 2TET C28 51 3.239 0.755 2.058 - 2TET C29 52 3.115 0.693 2.098 - 2TET C30 53 3.002 0.713 2.018 - 2TET C31 54 3.001 0.788 1.904 - 2TET O4 55 2.878 0.794 1.847 - 2TET C32 56 2.878 0.802 1.707 - 2TET C33 57 3.123 0.844 1.861 - 2TET C34 58 3.237 0.831 1.936 - 2TET C35 59 3.102 0.611 2.219 - 2TET C36 60 3.000 0.640 2.310 - 2TET C37 61 2.977 0.567 2.425 - 2TET C38 62 3.060 0.460 2.454 - 2TET C39 63 3.167 0.431 2.369 - 2TET C40 64 3.187 0.502 2.250 - 2TET C41 65 3.262 0.315 2.411 - 2TET N2 66 3.386 0.316 2.353 - 2TET C42 67 3.210 0.178 2.369 - 2TET C43 68 3.484 0.731 2.066 - 2TET C44 69 3.600 0.737 2.140 - 2TET H20 70 3.484 0.814 2.442 - 2TET H21 71 3.276 0.798 2.326 - 2TET H22 72 2.912 0.659 2.046 - 2TET H23 73 2.778 0.776 1.673 - 2TET H24 74 2.940 0.725 1.662 - 2TET H25 75 2.905 0.900 1.667 - 2TET H26 76 3.135 0.899 1.767 - 2TET H27 77 3.323 0.883 1.894 - 2TET H28 78 2.947 0.732 2.285 - 2TET H29 79 2.901 0.593 2.498 - 2TET H30 80 3.043 0.410 2.549 - 2TET H31 81 3.268 0.472 2.187 - 2TET H32 82 3.263 0.310 2.521 - 2TET H33 83 3.416 0.240 2.292 - 2TET H34 84 3.111 0.161 2.413 - 2TET H35 85 3.266 0.095 2.412 - 2TET H36 86 3.203 0.165 2.261 - 2TET H37 87 3.477 0.719 1.958 - 2TET H38 88 3.695 0.716 2.094 - 3TET C45 89 3.491 0.395 2.398 - 3TET O5 90 3.463 0.480 2.482 - 3TET C46 91 3.619 0.385 2.327 - 3TET C47 92 3.730 0.444 2.381 - 3TET C48 93 3.842 0.449 2.306 - 3TET C49 94 3.856 0.391 2.181 - 3TET C50 95 3.986 0.398 2.105 - 3TET C51 96 4.048 0.287 2.038 - 3TET C52 97 4.163 0.309 1.969 - 3TET C53 98 4.228 0.432 1.965 - 3TET O6 99 4.336 0.438 1.881 - 3TET C54 100 4.441 0.529 1.914 - 3TET C55 101 4.167 0.542 2.022 - 3TET C56 102 4.043 0.528 2.090 - 3TET C57 103 3.988 0.147 2.045 - 3TET C58 104 3.972 0.076 1.925 - 3TET C59 105 3.924 -0.053 1.925 - 3TET C60 106 3.894 -0.113 2.049 - 3TET C61 107 3.906 -0.040 2.168 - 3TET C62 108 3.955 0.090 2.170 - 3TET C63 109 3.871 -0.115 2.288 - 3TET N3 110 3.859 -0.029 2.406 - 3TET C64 111 3.982 -0.221 2.318 - 3TET C65 112 3.739 0.337 2.125 - 3TET C66 113 3.622 0.335 2.195 - 3TET H39 114 3.725 0.486 2.481 - 3TET H40 115 3.930 0.499 2.346 - 3TET H41 116 4.216 0.226 1.923 - 3TET H42 117 4.494 0.486 2.000 - 3TET H43 118 4.406 0.630 1.942 - 3TET H44 119 4.520 0.539 1.839 - 3TET H45 120 4.212 0.640 2.021 - 3TET H46 121 3.999 0.618 2.130 - 3TET H47 122 3.988 0.126 1.830 - 3TET H48 123 3.904 -0.108 1.834 - 3TET H49 124 3.862 -0.217 2.046 - 3TET H50 125 3.987 0.142 2.260 - 3TET H51 126 3.778 -0.170 2.272 - 3TET H52 127 3.888 -0.073 2.493 - 3TET H53 128 4.009 -0.274 2.227 - 3TET H54 129 3.941 -0.294 2.389 - 3TET H55 130 4.076 -0.181 2.357 - 3TET H56 131 3.756 0.313 2.021 - 3TET H57 132 3.534 0.303 2.139 - 4TET C67 133 3.748 0.048 2.423 - 4TET O7 134 3.661 0.049 2.339 - 4TET C68 135 3.728 0.130 2.547 - 4TET C69 136 3.606 0.178 2.581 - 4TET C70 137 3.586 0.248 2.691 - 4TET C71 138 3.692 0.298 2.771 - 4TET C72 139 3.670 0.380 2.891 - 4TET C73 140 3.738 0.361 3.013 - 4TET C74 141 3.716 0.451 3.113 - 4TET C75 142 3.630 0.562 3.098 - 4TET O8 143 3.610 0.640 3.208 - 4TET C76 144 3.536 0.763 3.194 - 4TET C77 145 3.562 0.572 2.980 - 4TET C78 146 3.577 0.482 2.875 - 4TET C79 147 3.837 0.250 3.040 - 4TET C80 148 3.958 0.287 3.094 - 4TET C81 149 4.053 0.185 3.115 - 4TET C82 150 4.029 0.048 3.090 - 4TET C83 151 3.900 0.018 3.035 - 4TET C84 152 3.810 0.119 3.003 - 4TET C85 153 3.867 -0.126 3.003 - 4TET N4 154 3.851 -0.141 2.858 - 4TET C86 155 3.750 -0.183 3.081 - 4TET C87 156 3.824 0.266 2.735 - 4TET C88 157 3.840 0.175 2.623 - 4TET H58 158 3.520 0.155 2.517 - 4TET H59 159 3.485 0.272 2.722 - 4TET H60 160 3.777 0.450 3.203 - 4TET H61 161 3.437 0.750 3.150 - 4TET H62 162 3.592 0.837 3.137 - 4TET H63 163 3.510 0.800 3.293 - 4TET H64 164 3.502 0.661 2.963 - 4TET H65 165 3.521 0.501 2.784 - 4TET H66 166 3.987 0.389 3.112 - 4TET H67 167 4.146 0.214 3.163 - 4TET H68 168 4.108 -0.022 3.115 - 4TET H69 169 3.713 0.091 2.961 - 4TET H70 170 3.949 -0.194 3.030 - 4TET H71 171 3.766 -0.184 2.820 - 4TET H72 172 3.724 -0.282 3.040 - 4TET H73 173 3.661 -0.125 3.054 - 4TET H74 174 3.763 -0.183 3.188 - 4TET H75 175 3.917 0.299 2.779 - 4TET H76 176 3.941 0.149 2.593 - 5CAP C89 177 3.892 0.909 1.845 - 5CAP O9 178 3.874 1.000 1.951 - 5CAP H77 179 3.999 0.899 1.820 - 5CAP H78 180 3.836 0.933 1.755 - 5CAP H79 181 3.858 0.811 1.880 - 6CAP C90 182 4.222 -0.266 2.642 - 6CAP C91 183 4.195 -0.149 2.741 - 6CAP C92 184 4.205 -0.012 2.658 - 6CAP C93 185 4.310 -0.141 2.842 - 6CAP O10 186 4.083 -0.153 2.825 - 6CAP C94 187 3.952 -0.155 2.776 - 6CAP O11 188 3.921 -0.177 2.662 - 6CAP H80 189 4.141 -0.274 2.569 - 6CAP H81 190 4.228 -0.363 2.689 - 6CAP H82 191 4.315 -0.250 2.586 - 6CAP H83 192 4.107 0.010 2.613 - 6CAP H84 193 4.284 -0.016 2.583 - 6CAP H85 194 4.216 0.074 2.725 - 6CAP H86 195 4.403 -0.106 2.796 - 6CAP H87 196 4.289 -0.080 2.930 - 6CAP H88 197 4.325 -0.243 2.878 - 4.32402 4.32402 4.32402 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 191800.0 - 197 - 1TET C1 1 3.431 0.994 2.659 - 1TET O1 2 3.463 0.956 2.773 - 1TET C2 3 3.500 1.112 2.602 - 1TET C3 4 3.609 1.174 2.673 - 1TET C4 5 3.675 1.283 2.615 - 1TET C5 6 3.646 1.319 2.484 - 1TET C6 7 3.726 1.419 2.415 - 1TET C7 8 3.796 1.405 2.293 - 1TET C8 9 3.869 1.515 2.239 - 1TET C9 10 3.876 1.637 2.312 - 1TET O2 11 3.952 1.735 2.264 - 1TET C10 12 3.929 1.778 2.129 - 1TET C11 13 3.801 1.648 2.423 - 1TET C12 14 3.730 1.544 2.483 - 1TET C13 15 3.810 1.278 2.215 - 1TET C14 16 3.811 1.284 2.074 - 1TET C15 17 3.828 1.170 1.996 - 1TET C16 18 3.850 1.047 2.061 - 1TET C17 19 3.851 1.029 2.201 - 1TET C18 20 3.831 1.148 2.273 - 1TET C19 21 3.862 0.889 2.265 - 1TET N1 22 3.724 0.827 2.259 - 1TET C20 23 3.907 0.891 2.411 - 1TET C21 24 3.546 1.256 2.419 - 1TET C22 25 3.475 1.146 2.470 - 1TET H1 26 3.634 1.139 2.772 - 1TET H2 27 3.753 1.332 2.672 - 1TET H3 28 3.924 1.502 2.145 - 1TET H4 29 3.954 1.884 2.115 - 1TET H5 30 3.827 1.762 2.090 - 1TET H6 31 3.994 1.717 2.067 - 1TET H7 32 3.797 1.748 2.465 - 1TET H8 33 3.666 1.549 2.570 - 1TET H9 34 3.789 1.376 2.022 - 1TET H10 35 3.819 1.169 1.888 - 1TET H11 36 3.859 0.957 2.003 - 1TET H12 37 3.829 1.140 2.382 - 1TET H13 38 3.928 0.826 2.205 - 1TET H14 39 3.671 0.840 2.345 - 1TET H15 40 3.926 0.787 2.441 - 1TET H16 41 3.835 0.929 2.483 - 1TET H17 42 4.001 0.946 2.412 - 1TET H18 43 3.523 1.291 2.319 - 1TET H19 44 3.393 1.112 2.408 - 2TET C23 45 3.677 0.753 2.155 - 2TET O3 46 3.757 0.735 2.064 - 2TET C24 47 3.538 0.715 2.140 - 2TET C25 48 3.442 0.752 2.240 - 2TET C26 49 3.305 0.725 2.213 - 2TET C27 50 3.268 0.655 2.105 - 2TET C28 51 3.123 0.634 2.077 - 2TET C29 52 3.027 0.590 2.174 - 2TET C30 53 2.897 0.570 2.127 - 2TET C31 54 2.854 0.592 1.996 - 2TET O4 55 2.726 0.570 1.952 - 2TET C32 56 2.613 0.566 2.044 - 2TET C33 57 2.956 0.628 1.904 - 2TET C34 58 3.085 0.650 1.943 - 2TET C35 59 3.059 0.564 2.317 - 2TET C36 60 2.987 0.628 2.420 - 2TET C37 61 3.015 0.592 2.553 - 2TET C38 62 3.119 0.500 2.586 - 2TET C39 63 3.199 0.440 2.488 - 2TET C40 64 3.163 0.471 2.351 - 2TET C41 65 3.305 0.344 2.524 - 2TET N2 66 3.426 0.367 2.448 - 2TET C42 67 3.266 0.198 2.504 - 2TET C43 68 3.359 0.611 2.015 - 2TET C44 69 3.494 0.642 2.031 - 2TET H20 70 3.468 0.807 2.329 - 2TET H21 71 3.225 0.760 2.279 - 2TET H22 72 2.825 0.535 2.201 - 2TET H23 73 2.632 0.500 2.129 - 2TET H24 74 2.517 0.543 1.997 - 2TET H25 75 2.603 0.668 2.084 - 2TET H26 76 2.932 0.634 1.799 - 2TET H27 77 3.154 0.685 1.868 - 2TET H28 78 2.911 0.705 2.417 - 2TET H29 79 2.948 0.629 2.629 - 2TET H30 80 3.139 0.489 2.692 - 2TET H31 81 3.222 0.418 2.276 - 2TET H32 82 3.323 0.361 2.630 - 2TET H33 83 3.438 0.306 2.368 - 2TET H34 84 3.329 0.131 2.563 - 2TET H35 85 3.267 0.170 2.398 - 2TET H36 86 3.168 0.174 2.547 - 2TET H37 87 3.317 0.558 1.930 - 2TET H38 88 3.565 0.600 1.960 - 3TET C45 89 3.528 0.438 2.495 - 3TET O5 90 3.514 0.502 2.602 - 3TET C46 91 3.654 0.456 2.420 - 3TET C47 92 3.769 0.498 2.493 - 3TET C48 93 3.893 0.499 2.427 - 3TET C49 94 3.902 0.466 2.292 - 3TET C50 95 4.037 0.477 2.225 - 3TET C51 96 4.087 0.375 2.138 - 3TET C52 97 4.216 0.394 2.082 - 3TET C53 98 4.285 0.511 2.102 - 3TET O6 99 4.407 0.515 2.042 - 3TET C54 100 4.444 0.634 1.987 - 3TET C55 101 4.240 0.613 2.190 - 3TET C56 102 4.116 0.586 2.254 - 3TET C57 103 4.011 0.250 2.097 - 3TET C58 104 3.989 0.211 1.961 - 3TET C59 105 3.919 0.095 1.925 - 3TET C60 106 3.866 0.013 2.022 - 3TET C61 107 3.885 0.049 2.158 - 3TET C62 108 3.951 0.166 2.189 - 3TET C63 109 3.833 -0.054 2.260 - 3TET N3 110 3.827 -0.001 2.391 - 3TET C64 111 3.933 -0.175 2.262 - 3TET C65 112 3.783 0.447 2.218 - 3TET C66 113 3.663 0.445 2.281 - 3TET H39 114 3.771 0.513 2.600 - 3TET H40 115 3.979 0.526 2.487 - 3TET H41 116 4.262 0.321 2.018 - 3TET H42 117 4.525 0.623 1.913 - 3TET H43 118 4.481 0.694 2.070 - 3TET H44 119 4.361 0.666 1.924 - 3TET H45 120 4.303 0.701 2.205 - 3TET H46 121 4.070 0.657 2.322 - 3TET H47 122 4.028 0.278 1.884 - 3TET H48 123 3.900 0.071 1.821 - 3TET H49 124 3.819 -0.084 2.004 - 3TET H50 125 3.957 0.187 2.295 - 3TET H51 126 3.735 -0.089 2.227 - 3TET H52 127 3.904 -0.029 2.451 - 3TET H53 128 4.024 -0.147 2.315 - 3TET H54 129 3.954 -0.220 2.165 - 3TET H55 130 3.880 -0.251 2.320 - 3TET H56 131 3.792 0.430 2.111 - 3TET H57 132 3.574 0.420 2.225 - 4TET C67 133 3.726 0.075 2.452 - 4TET O7 134 3.616 0.083 2.402 - 4TET C68 135 3.753 0.156 2.575 - 4TET C69 136 3.647 0.193 2.665 - 4TET C70 137 3.669 0.269 2.779 - 4TET C71 138 3.795 0.315 2.816 - 4TET C72 139 3.811 0.387 2.940 - 4TET C73 140 3.913 0.363 3.039 - 4TET C74 141 3.934 0.455 3.146 - 4TET C75 142 3.845 0.561 3.165 - 4TET O8 143 3.862 0.638 3.283 - 4TET C76 144 3.772 0.746 3.300 - 4TET C77 145 3.739 0.581 3.071 - 4TET C78 146 3.729 0.500 2.959 - 4TET C79 147 4.014 0.253 3.039 - 4TET C80 148 4.151 0.273 3.053 - 4TET C81 149 4.245 0.170 3.028 - 4TET C82 150 4.200 0.043 2.993 - 4TET C83 151 4.065 0.017 2.983 - 4TET C84 152 3.974 0.130 2.999 - 4TET C85 153 4.015 -0.117 2.929 - 4TET N4 154 3.987 -0.097 2.791 - 4TET C86 155 3.893 -0.167 3.008 - 4TET C87 156 3.899 0.277 2.728 - 4TET C88 157 3.882 0.195 2.611 - 4TET H58 158 3.550 0.150 2.644 - 4TET H59 159 3.585 0.276 2.847 - 4TET H60 160 4.011 0.437 3.220 - 4TET H61 161 3.786 0.820 3.220 - 4TET H62 162 3.792 0.787 3.399 - 4TET H63 163 3.668 0.714 3.297 - 4TET H64 164 3.660 0.655 3.076 - 4TET H65 165 3.647 0.515 2.890 - 4TET H66 166 4.202 0.366 3.080 - 4TET H67 167 4.349 0.199 3.030 - 4TET H68 168 4.279 -0.023 2.959 - 4TET H69 169 3.867 0.124 2.985 - 4TET H70 170 4.100 -0.184 2.935 - 4TET H71 171 3.977 -0.004 2.750 - 4TET H72 172 3.910 -0.152 3.116 - 4TET H73 173 3.883 -0.274 2.990 - 4TET H74 174 3.803 -0.115 2.975 - 4TET H75 175 4.002 0.297 2.755 - 4TET H76 176 3.971 0.166 2.558 - 5CAP C89 177 3.300 0.803 2.610 - 5CAP O9 178 3.329 0.940 2.588 - 5CAP H77 179 3.277 0.789 2.717 - 5CAP H78 180 3.386 0.740 2.585 - 5CAP H79 181 3.216 0.776 2.546 - 6CAP C90 182 3.859 -0.460 2.612 - 6CAP C91 183 4.006 -0.445 2.663 - 6CAP C92 184 4.101 -0.451 2.548 - 6CAP C93 185 4.028 -0.565 2.750 - 6CAP O10 186 4.020 -0.326 2.749 - 6CAP C94 187 3.991 -0.200 2.703 - 6CAP O11 188 3.980 -0.161 2.587 - 6CAP H80 189 3.843 -0.554 2.559 - 6CAP H81 190 3.818 -0.379 2.550 - 6CAP H82 191 3.791 -0.471 2.697 - 6CAP H83 192 4.203 -0.439 2.584 - 6CAP H84 193 4.081 -0.371 2.475 - 6CAP H85 194 4.086 -0.541 2.487 - 6CAP H86 195 4.042 -0.658 2.694 - 6CAP H87 196 4.122 -0.557 2.806 - 6CAP H88 197 3.944 -0.580 2.820 - 4.34620 4.34620 4.34620 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 193600.0 - 197 - 1TET C1 1 3.514 1.079 2.055 - 1TET O1 2 3.393 1.053 2.040 - 1TET C2 3 3.567 1.121 2.193 - 1TET C3 4 3.479 1.131 2.304 - 1TET C4 5 3.527 1.175 2.428 - 1TET C5 6 3.659 1.211 2.444 - 1TET C6 7 3.705 1.269 2.573 - 1TET C7 8 3.823 1.228 2.641 - 1TET C8 9 3.871 1.312 2.742 - 1TET C9 10 3.809 1.437 2.772 - 1TET O2 11 3.864 1.506 2.881 - 1TET C10 12 3.807 1.627 2.924 - 1TET C11 13 3.689 1.472 2.714 - 1TET C12 14 3.637 1.388 2.613 - 1TET C13 15 3.891 1.100 2.612 - 1TET C14 16 4.031 1.104 2.589 - 1TET C15 17 4.096 0.992 2.545 - 1TET C16 18 4.021 0.874 2.519 - 1TET C17 19 3.886 0.872 2.533 - 1TET C18 20 3.815 0.989 2.579 - 1TET C19 21 3.820 0.736 2.514 - 1TET N1 22 3.700 0.758 2.434 - 1TET C20 23 3.794 0.683 2.661 - 1TET C21 24 3.751 1.196 2.334 - 1TET C22 25 3.701 1.148 2.210 - 1TET H1 26 3.373 1.112 2.289 - 1TET H2 27 3.464 1.182 2.516 - 1TET H3 28 3.958 1.287 2.801 - 1TET H4 29 3.874 1.672 2.997 - 1TET H5 30 3.714 1.604 2.977 - 1TET H6 31 3.791 1.693 2.838 - 1TET H7 32 3.637 1.565 2.734 - 1TET H8 33 3.545 1.426 2.570 - 1TET H9 34 4.095 1.188 2.616 - 1TET H10 35 4.203 0.995 2.535 - 1TET H11 36 4.074 0.790 2.479 - 1TET H12 37 3.706 0.990 2.588 - 1TET H13 38 3.889 0.665 2.466 - 1TET H14 39 3.609 0.743 2.479 - 1TET H15 40 3.763 0.766 2.724 - 1TET H16 41 3.886 0.636 2.695 - 1TET H17 42 3.717 0.606 2.652 - 1TET H18 43 3.857 1.221 2.345 - 1TET H19 44 3.768 1.139 2.124 - 2TET C23 45 3.695 0.771 2.303 - 2TET O3 46 3.800 0.776 2.237 - 2TET C24 47 3.566 0.753 2.231 - 2TET C25 48 3.557 0.697 2.099 - 2TET C26 49 3.433 0.677 2.041 - 2TET C27 50 3.317 0.717 2.112 - 2TET C28 51 3.181 0.706 2.049 - 2TET C29 52 3.069 0.648 2.111 - 2TET C30 53 2.947 0.641 2.039 - 2TET C31 54 2.929 0.687 1.908 - 2TET O4 55 2.807 0.687 1.851 - 2TET C32 56 2.772 0.796 1.764 - 2TET C33 57 3.042 0.746 1.849 - 2TET C34 58 3.166 0.747 1.914 - 2TET C35 59 3.070 0.593 2.247 - 2TET C36 60 2.978 0.640 2.345 - 2TET C37 61 2.981 0.587 2.474 - 2TET C38 62 3.077 0.491 2.508 - 2TET C39 63 3.173 0.448 2.417 - 2TET C40 64 3.165 0.502 2.285 - 2TET C41 65 3.286 0.342 2.451 - 2TET N2 66 3.409 0.354 2.369 - 2TET C42 67 3.220 0.208 2.434 - 2TET C43 68 3.332 0.772 2.237 - 2TET C44 69 3.446 0.787 2.299 - 2TET H20 70 3.642 0.669 2.040 - 2TET H21 71 3.427 0.639 1.940 - 2TET H22 72 2.861 0.595 2.087 - 2TET H23 73 2.838 0.784 1.678 - 2TET H24 74 2.785 0.896 1.805 - 2TET H25 75 2.667 0.789 1.733 - 2TET H26 76 3.035 0.795 1.751 - 2TET H27 77 3.247 0.793 1.858 - 2TET H28 78 2.908 0.721 2.324 - 2TET H29 79 2.908 0.619 2.548 - 2TET H30 80 3.085 0.455 2.611 - 2TET H31 81 3.225 0.458 2.205 - 2TET H32 82 3.314 0.354 2.556 - 2TET H33 83 3.417 0.283 2.295 - 2TET H34 84 3.186 0.187 2.332 - 2TET H35 85 3.131 0.195 2.497 - 2TET H36 86 3.288 0.125 2.453 - 2TET H37 87 3.243 0.804 2.291 - 2TET H38 88 3.451 0.828 2.398 - 3TET C45 89 3.518 0.425 2.403 - 3TET O5 90 3.512 0.494 2.505 - 3TET C46 91 3.639 0.405 2.323 - 3TET C47 92 3.760 0.431 2.383 - 3TET C48 93 3.881 0.423 2.312 - 3TET C49 94 3.881 0.378 2.178 - 3TET C50 95 4.006 0.377 2.107 - 3TET C51 96 4.048 0.272 2.017 - 3TET C52 97 4.163 0.284 1.940 - 3TET C53 98 4.247 0.396 1.952 - 3TET O6 99 4.351 0.401 1.862 - 3TET C54 100 4.434 0.515 1.853 - 3TET C55 101 4.209 0.501 2.040 - 3TET C56 102 4.093 0.489 2.110 - 3TET C57 103 3.975 0.147 2.009 - 3TET C58 104 3.947 0.081 1.890 - 3TET C59 105 3.890 -0.048 1.894 - 3TET C60 106 3.856 -0.105 2.019 - 3TET C61 107 3.872 -0.032 2.139 - 3TET C62 108 3.943 0.087 2.134 - 3TET C63 109 3.831 -0.112 2.267 - 3TET N3 110 3.816 -0.024 2.380 - 3TET C64 111 3.945 -0.214 2.292 - 3TET C65 112 3.756 0.356 2.118 - 3TET C66 113 3.635 0.374 2.189 - 3TET H39 114 3.776 0.456 2.488 - 3TET H40 115 3.979 0.429 2.358 - 3TET H41 116 4.183 0.200 1.873 - 3TET H42 117 4.375 0.607 1.845 - 3TET H43 118 4.485 0.510 1.756 - 3TET H44 119 4.509 0.523 1.933 - 3TET H45 120 4.278 0.584 2.035 - 3TET H46 121 4.059 0.568 2.178 - 3TET H47 122 3.978 0.125 1.796 - 3TET H48 123 3.884 -0.115 1.809 - 3TET H49 124 3.810 -0.203 2.022 - 3TET H50 125 3.983 0.138 2.221 - 3TET H51 126 3.737 -0.166 2.256 - 3TET H52 127 3.898 -0.000 2.437 - 3TET H53 128 4.037 -0.158 2.306 - 3TET H54 129 3.960 -0.282 2.208 - 3TET H55 130 3.934 -0.280 2.378 - 3TET H56 131 3.762 0.335 2.012 - 3TET H57 132 3.543 0.371 2.131 - 4TET C67 133 3.699 0.037 2.426 - 4TET O7 134 3.591 0.019 2.368 - 4TET C68 135 3.703 0.125 2.552 - 4TET C69 136 3.578 0.150 2.618 - 4TET C70 137 3.575 0.245 2.723 - 4TET C71 138 3.703 0.300 2.775 - 4TET C72 139 3.701 0.387 2.891 - 4TET C73 140 3.778 0.370 3.007 - 4TET C74 141 3.775 0.476 3.104 - 4TET C75 142 3.702 0.592 3.095 - 4TET O8 143 3.712 0.683 3.197 - 4TET C76 144 3.705 0.825 3.156 - 4TET C77 145 3.625 0.604 2.983 - 4TET C78 146 3.628 0.505 2.879 - 4TET C79 147 3.857 0.249 3.022 - 4TET C80 148 3.990 0.271 3.067 - 4TET C81 149 4.073 0.162 3.079 - 4TET C82 150 4.027 0.035 3.060 - 4TET C83 151 3.896 0.008 3.025 - 4TET C84 152 3.807 0.119 3.011 - 4TET C85 153 3.861 -0.139 2.997 - 4TET N4 154 3.848 -0.149 2.854 - 4TET C86 155 3.722 -0.171 3.070 - 4TET C87 156 3.819 0.265 2.706 - 4TET C88 157 3.821 0.180 2.600 - 4TET H58 158 3.489 0.090 2.601 - 4TET H59 159 3.487 0.276 2.777 - 4TET H60 160 3.839 0.448 3.188 - 4TET H61 161 3.742 0.838 3.055 - 4TET H62 162 3.769 0.886 3.221 - 4TET H63 163 3.605 0.865 3.178 - 4TET H64 164 3.557 0.685 2.963 - 4TET H65 165 3.573 0.512 2.786 - 4TET H66 166 4.038 0.367 3.081 - 4TET H67 167 4.176 0.171 3.113 - 4TET H68 168 4.095 -0.049 3.071 - 4TET H69 169 3.708 0.101 2.971 - 4TET H70 170 3.944 -0.198 3.035 - 4TET H71 171 3.760 -0.138 2.805 - 4TET H72 172 3.663 -0.081 3.085 - 4TET H73 173 3.752 -0.213 3.166 - 4TET H74 174 3.675 -0.252 3.013 - 4TET H75 175 3.910 0.317 2.731 - 4TET H76 176 3.915 0.167 2.545 - 5CAP C89 177 3.565 1.026 1.825 - 5CAP O9 178 3.608 1.072 1.954 - 5CAP H77 179 3.649 1.023 1.755 - 5CAP H78 180 3.488 1.091 1.781 - 5CAP H79 181 3.533 0.922 1.835 - 6CAP C90 182 4.214 -0.153 2.615 - 6CAP C91 183 4.191 -0.089 2.748 - 6CAP C92 184 4.154 0.063 2.719 - 6CAP C93 185 4.317 -0.101 2.832 - 6CAP O10 186 4.084 -0.150 2.817 - 6CAP C94 187 3.955 -0.140 2.765 - 6CAP O11 188 3.925 -0.134 2.649 - 6CAP H80 189 4.312 -0.129 2.569 - 6CAP H81 190 4.138 -0.126 2.541 - 6CAP H82 191 4.214 -0.262 2.620 - 6CAP H83 192 4.123 0.113 2.811 - 6CAP H84 193 4.075 0.067 2.643 - 6CAP H85 194 4.238 0.110 2.666 - 6CAP H86 195 4.293 -0.057 2.930 - 6CAP H87 196 4.338 -0.207 2.845 - 6CAP H88 197 4.401 -0.047 2.786 - 4.32458 4.32458 4.32458 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194200.0 - 197 - 1TET C1 1 3.588 1.060 2.026 - 1TET O1 2 3.475 1.062 1.970 - 1TET C2 3 3.608 1.131 2.153 - 1TET C3 4 3.500 1.182 2.236 - 1TET C4 5 3.535 1.250 2.356 - 1TET C5 6 3.670 1.269 2.401 - 1TET C6 7 3.700 1.343 2.530 - 1TET C7 8 3.807 1.313 2.617 - 1TET C8 9 3.831 1.399 2.729 - 1TET C9 10 3.743 1.507 2.759 - 1TET O2 11 3.776 1.579 2.872 - 1TET C10 12 3.712 1.707 2.886 - 1TET C11 13 3.631 1.528 2.674 - 1TET C12 14 3.615 1.449 2.564 - 1TET C13 15 3.878 1.185 2.598 - 1TET C14 16 4.021 1.192 2.584 - 1TET C15 17 4.093 1.073 2.566 - 1TET C16 18 4.024 0.950 2.557 - 1TET C17 19 3.889 0.944 2.574 - 1TET C18 20 3.821 1.064 2.592 - 1TET C19 21 3.818 0.807 2.569 - 1TET N1 22 3.703 0.814 2.481 - 1TET C20 23 3.765 0.777 2.705 - 1TET C21 24 3.773 1.225 2.314 - 1TET C22 25 3.740 1.155 2.200 - 1TET H1 26 3.398 1.163 2.202 - 1TET H2 27 3.459 1.285 2.426 - 1TET H3 28 3.921 1.368 2.782 - 1TET H4 29 3.605 1.707 2.908 - 1TET H5 30 3.726 1.755 2.789 - 1TET H6 31 3.755 1.766 2.967 - 1TET H7 32 3.565 1.611 2.701 - 1TET H8 33 3.532 1.473 2.499 - 1TET H9 34 4.064 1.291 2.586 - 1TET H10 35 4.201 1.069 2.550 - 1TET H11 36 4.082 0.860 2.543 - 1TET H12 37 3.712 1.059 2.597 - 1TET H13 38 3.889 0.727 2.542 - 1TET H14 39 3.614 0.829 2.528 - 1TET H15 40 3.707 0.862 2.741 - 1TET H16 41 3.853 0.765 2.769 - 1TET H17 42 3.699 0.690 2.697 - 1TET H18 43 3.875 1.243 2.345 - 1TET H19 44 3.824 1.132 2.136 - 2TET C23 45 3.708 0.796 2.341 - 2TET O3 46 3.823 0.780 2.297 - 2TET C24 47 3.587 0.769 2.266 - 2TET C25 48 3.590 0.710 2.138 - 2TET C26 49 3.470 0.678 2.069 - 2TET C27 50 3.345 0.708 2.123 - 2TET C28 51 3.218 0.686 2.047 - 2TET C29 52 3.097 0.641 2.098 - 2TET C30 53 2.988 0.640 2.015 - 2TET C31 54 2.988 0.668 1.879 - 2TET O4 55 2.869 0.665 1.815 - 2TET C32 56 2.858 0.730 1.685 - 2TET C33 57 3.110 0.708 1.827 - 2TET C34 58 3.223 0.720 1.908 - 2TET C35 59 3.080 0.594 2.235 - 2TET C36 60 2.972 0.639 2.316 - 2TET C37 61 2.958 0.580 2.445 - 2TET C38 62 3.044 0.489 2.497 - 2TET C39 63 3.154 0.455 2.417 - 2TET C40 64 3.173 0.505 2.287 - 2TET C41 65 3.248 0.357 2.480 - 2TET N2 66 3.375 0.352 2.402 - 2TET C42 67 3.190 0.211 2.478 - 2TET C43 68 3.341 0.775 2.244 - 2TET C44 69 3.458 0.804 2.313 - 2TET H20 70 3.684 0.676 2.094 - 2TET H21 71 3.476 0.624 1.976 - 2TET H22 72 2.888 0.614 2.051 - 2TET H23 73 2.753 0.739 1.654 - 2TET H24 74 2.907 0.664 1.613 - 2TET H25 75 2.903 0.830 1.679 - 2TET H26 76 3.125 0.736 1.723 - 2TET H27 77 3.309 0.767 1.860 - 2TET H28 78 2.895 0.710 2.289 - 2TET H29 79 2.878 0.605 2.514 - 2TET H30 80 3.030 0.441 2.593 - 2TET H31 81 3.262 0.465 2.239 - 2TET H32 82 3.265 0.386 2.583 - 2TET H33 83 3.388 0.278 2.332 - 2TET H34 84 3.263 0.144 2.523 - 2TET H35 85 3.170 0.182 2.375 - 2TET H36 86 3.094 0.216 2.532 - 2TET H37 87 3.245 0.808 2.281 - 2TET H38 88 3.452 0.855 2.410 - 3TET C45 89 3.481 0.437 2.432 - 3TET O5 90 3.466 0.522 2.519 - 3TET C46 91 3.610 0.424 2.363 - 3TET C47 92 3.721 0.469 2.430 - 3TET C48 93 3.844 0.468 2.370 - 3TET C49 94 3.857 0.412 2.241 - 3TET C50 95 3.989 0.411 2.170 - 3TET C51 96 4.038 0.317 2.070 - 3TET C52 97 4.148 0.341 1.993 - 3TET C53 98 4.219 0.462 2.013 - 3TET O6 99 4.334 0.504 1.949 - 3TET C54 100 4.395 0.410 1.863 - 3TET C55 101 4.182 0.549 2.112 - 3TET C56 102 4.064 0.529 2.186 - 3TET C57 103 3.980 0.182 2.053 - 3TET C58 104 3.947 0.125 1.926 - 3TET C59 105 3.890 -0.002 1.919 - 3TET C60 106 3.876 -0.079 2.029 - 3TET C61 107 3.904 -0.033 2.155 - 3TET C62 108 3.958 0.101 2.170 - 3TET C63 109 3.872 -0.125 2.268 - 3TET N3 110 3.835 -0.050 2.384 - 3TET C64 111 3.997 -0.207 2.301 - 3TET C65 112 3.747 0.359 2.172 - 3TET C66 113 3.621 0.369 2.233 - 3TET H39 114 3.716 0.500 2.534 - 3TET H40 115 3.925 0.511 2.426 - 3TET H41 116 4.184 0.280 1.911 - 3TET H42 117 4.481 0.461 1.821 - 3TET H43 118 4.327 0.391 1.779 - 3TET H44 119 4.424 0.316 1.912 - 3TET H45 120 4.246 0.636 2.122 - 3TET H46 121 4.039 0.608 2.256 - 3TET H47 122 3.957 0.192 1.841 - 3TET H48 123 3.860 -0.039 1.822 - 3TET H49 124 3.824 -0.173 2.016 - 3TET H50 125 3.984 0.139 2.269 - 3TET H51 126 3.796 -0.196 2.234 - 3TET H52 127 3.900 -0.047 2.462 - 3TET H53 128 4.078 -0.145 2.340 - 3TET H54 129 4.019 -0.259 2.207 - 3TET H55 130 3.975 -0.279 2.381 - 3TET H56 131 3.745 0.324 2.069 - 3TET H57 132 3.536 0.343 2.172 - 4TET C67 133 3.711 -0.004 2.417 - 4TET O7 134 3.614 -0.040 2.349 - 4TET C68 135 3.694 0.084 2.539 - 4TET C69 136 3.568 0.103 2.591 - 4TET C70 137 3.544 0.188 2.694 - 4TET C71 138 3.654 0.257 2.752 - 4TET C72 139 3.634 0.351 2.864 - 4TET C73 140 3.715 0.357 2.978 - 4TET C74 141 3.693 0.459 3.076 - 4TET C75 142 3.603 0.562 3.054 - 4TET O8 143 3.578 0.668 3.137 - 4TET C76 144 3.669 0.694 3.247 - 4TET C77 145 3.523 0.553 2.942 - 4TET C78 146 3.537 0.455 2.844 - 4TET C79 147 3.818 0.259 3.015 - 4TET C80 148 3.938 0.299 3.073 - 4TET C81 149 4.035 0.211 3.104 - 4TET C82 150 4.015 0.076 3.074 - 4TET C83 151 3.903 0.030 3.010 - 4TET C84 152 3.802 0.121 2.989 - 4TET C85 153 3.894 -0.116 2.965 - 4TET N4 154 3.891 -0.117 2.819 - 4TET C86 155 3.767 -0.184 3.026 - 4TET C87 156 3.782 0.248 2.696 - 4TET C88 157 3.802 0.151 2.594 - 4TET H58 158 3.483 0.052 2.547 - 4TET H59 159 3.444 0.202 2.736 - 4TET H60 160 3.760 0.458 3.161 - 4TET H61 161 3.769 0.715 3.206 - 4TET H62 162 3.666 0.608 3.315 - 4TET H63 163 3.634 0.783 3.297 - 4TET H64 164 3.452 0.631 2.916 - 4TET H65 165 3.484 0.447 2.750 - 4TET H66 166 3.958 0.405 3.081 - 4TET H67 167 4.125 0.251 3.147 - 4TET H68 168 4.097 0.008 3.101 - 4TET H69 169 3.711 0.079 2.948 - 4TET H70 170 3.983 -0.169 3.001 - 4TET H71 171 3.809 -0.080 2.771 - 4TET H72 172 3.774 -0.195 3.134 - 4TET H73 173 3.757 -0.280 2.973 - 4TET H74 174 3.676 -0.128 3.001 - 4TET H75 175 3.864 0.301 2.743 - 4TET H76 176 3.901 0.142 2.551 - 5CAP C89 177 3.677 0.969 1.835 - 5CAP O9 178 3.700 1.015 1.968 - 5CAP H77 179 3.767 0.925 1.791 - 5CAP H78 180 3.644 1.055 1.776 - 5CAP H79 181 3.595 0.898 1.840 - 6CAP C90 182 4.215 -0.315 2.620 - 6CAP C91 183 4.233 -0.187 2.699 - 6CAP C92 184 4.267 -0.072 2.605 - 6CAP C93 185 4.354 -0.193 2.796 - 6CAP O10 186 4.123 -0.170 2.790 - 6CAP C94 187 4.001 -0.134 2.738 - 6CAP O11 188 3.968 -0.117 2.623 - 6CAP H80 189 4.124 -0.322 2.558 - 6CAP H81 190 4.221 -0.402 2.687 - 6CAP H82 191 4.288 -0.326 2.540 - 6CAP H83 192 4.185 -0.041 2.539 - 6CAP H84 193 4.353 -0.095 2.540 - 6CAP H85 194 4.284 0.012 2.672 - 6CAP H86 195 4.389 -0.098 2.837 - 6CAP H87 196 4.332 -0.256 2.882 - 6CAP H88 197 4.435 -0.244 2.743 - 4.32215 4.32215 4.32215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196000.0 - 197 - 1TET C1 1 3.625 1.083 2.013 - 1TET O1 2 3.513 1.079 1.965 - 1TET C2 3 3.635 1.137 2.153 - 1TET C3 4 3.526 1.189 2.227 - 1TET C4 5 3.539 1.234 2.356 - 1TET C5 6 3.667 1.246 2.417 - 1TET C6 7 3.683 1.322 2.541 - 1TET C7 8 3.770 1.281 2.648 - 1TET C8 9 3.775 1.356 2.769 - 1TET C9 10 3.699 1.472 2.791 - 1TET O2 11 3.705 1.533 2.911 - 1TET C10 12 3.591 1.608 2.944 - 1TET C11 13 3.618 1.513 2.679 - 1TET C12 14 3.609 1.437 2.563 - 1TET C13 15 3.854 1.167 2.634 - 1TET C14 16 3.998 1.174 2.660 - 1TET C15 17 4.079 1.058 2.652 - 1TET C16 18 4.014 0.935 2.629 - 1TET C17 19 3.877 0.922 2.609 - 1TET C18 20 3.798 1.038 2.611 - 1TET C19 21 3.817 0.793 2.570 - 1TET N1 22 3.698 0.787 2.477 - 1TET C20 23 3.778 0.725 2.696 - 1TET C21 24 3.776 1.193 2.342 - 1TET C22 25 3.763 1.136 2.215 - 1TET H1 26 3.426 1.192 2.186 - 1TET H2 27 3.448 1.270 2.404 - 1TET H3 28 3.840 1.328 2.850 - 1TET H4 29 3.498 1.550 2.940 - 1TET H5 30 3.581 1.702 2.889 - 1TET H6 31 3.598 1.633 3.050 - 1TET H7 32 3.557 1.602 2.678 - 1TET H8 33 3.540 1.465 2.484 - 1TET H9 34 4.044 1.269 2.684 - 1TET H10 35 4.186 1.048 2.657 - 1TET H11 36 4.078 0.847 2.618 - 1TET H12 37 3.690 1.030 2.605 - 1TET H13 38 3.897 0.727 2.535 - 1TET H14 39 3.609 0.757 2.516 - 1TET H15 40 3.707 0.645 2.678 - 1TET H16 41 3.721 0.793 2.762 - 1TET H17 42 3.863 0.692 2.756 - 1TET H18 43 3.875 1.203 2.384 - 1TET H19 44 3.849 1.091 2.167 - 2TET C23 45 3.716 0.795 2.343 - 2TET O3 46 3.828 0.808 2.293 - 2TET C24 47 3.595 0.775 2.262 - 2TET C25 48 3.603 0.721 2.135 - 2TET C26 49 3.488 0.701 2.053 - 2TET C27 50 3.363 0.736 2.104 - 2TET C28 51 3.246 0.722 2.020 - 2TET C29 52 3.117 0.682 2.057 - 2TET C30 53 3.007 0.705 1.971 - 2TET C31 54 3.026 0.744 1.836 - 2TET O4 55 2.910 0.750 1.764 - 2TET C32 56 2.914 0.719 1.622 - 2TET C33 57 3.157 0.766 1.788 - 2TET C34 58 3.260 0.759 1.879 - 2TET C35 59 3.088 0.630 2.195 - 2TET C36 60 2.989 0.678 2.277 - 2TET C37 61 2.964 0.619 2.403 - 2TET C38 62 3.046 0.515 2.459 - 2TET C39 63 3.158 0.476 2.384 - 2TET C40 64 3.173 0.527 2.248 - 2TET C41 65 3.249 0.371 2.449 - 2TET N2 66 3.372 0.371 2.375 - 2TET C42 67 3.203 0.223 2.428 - 2TET C43 68 3.354 0.797 2.234 - 2TET C44 69 3.466 0.815 2.309 - 2TET H20 70 3.701 0.696 2.093 - 2TET H21 71 3.503 0.656 1.956 - 2TET H22 72 2.903 0.688 1.998 - 2TET H23 73 2.817 0.701 1.575 - 2TET H24 74 2.973 0.630 1.599 - 2TET H25 75 2.958 0.807 1.576 - 2TET H26 76 3.162 0.800 1.684 - 2TET H27 77 3.357 0.795 1.844 - 2TET H28 78 2.930 0.764 2.246 - 2TET H29 79 2.876 0.660 2.452 - 2TET H30 80 3.016 0.461 2.548 - 2TET H31 81 3.257 0.491 2.191 - 2TET H32 82 3.270 0.385 2.556 - 2TET H33 83 3.392 0.287 2.320 - 2TET H34 84 3.120 0.194 2.492 - 2TET H35 85 3.281 0.152 2.457 - 2TET H36 86 3.173 0.201 2.325 - 2TET H37 87 3.255 0.825 2.269 - 2TET H38 88 3.462 0.851 2.412 - 3TET C45 89 3.485 0.432 2.416 - 3TET O5 90 3.489 0.496 2.519 - 3TET C46 91 3.611 0.411 2.344 - 3TET C47 92 3.737 0.446 2.397 - 3TET C48 93 3.853 0.420 2.329 - 3TET C49 94 3.848 0.360 2.201 - 3TET C50 95 3.972 0.348 2.116 - 3TET C51 96 4.004 0.250 2.030 - 3TET C52 97 4.109 0.267 1.942 - 3TET C53 98 4.186 0.385 1.937 - 3TET O6 99 4.295 0.384 1.851 - 3TET C54 100 4.378 0.501 1.848 - 3TET C55 101 4.153 0.491 2.020 - 3TET C56 102 4.045 0.468 2.110 - 3TET C57 103 3.945 0.115 2.029 - 3TET C58 104 3.911 0.039 1.917 - 3TET C59 105 3.859 -0.086 1.919 - 3TET C60 106 3.829 -0.143 2.042 - 3TET C61 107 3.853 -0.072 2.165 - 3TET C62 108 3.923 0.051 2.151 - 3TET C63 109 3.817 -0.138 2.300 - 3TET N3 110 3.815 -0.035 2.404 - 3TET C64 111 3.905 -0.257 2.332 - 3TET C65 112 3.727 0.320 2.148 - 3TET C66 113 3.610 0.352 2.217 - 3TET H39 114 3.738 0.492 2.495 - 3TET H40 115 3.950 0.448 2.370 - 3TET H41 116 4.144 0.186 1.879 - 3TET H42 117 4.327 0.590 1.808 - 3TET H43 118 4.459 0.480 1.778 - 3TET H44 119 4.418 0.527 1.946 - 3TET H45 120 4.203 0.587 2.024 - 3TET H46 121 4.017 0.555 2.169 - 3TET H47 122 3.916 0.082 1.816 - 3TET H48 123 3.821 -0.134 1.830 - 3TET H49 124 3.776 -0.237 2.038 - 3TET H50 125 3.943 0.103 2.244 - 3TET H51 126 3.714 -0.172 2.283 - 3TET H52 127 3.894 -0.021 2.468 - 3TET H53 128 3.853 -0.306 2.416 - 3TET H54 129 4.002 -0.218 2.361 - 3TET H55 130 3.912 -0.334 2.255 - 3TET H56 131 3.727 0.266 2.055 - 3TET H57 132 3.513 0.333 2.171 - 4TET C67 133 3.708 0.050 2.433 - 4TET O7 134 3.610 0.030 2.365 - 4TET C68 135 3.706 0.134 2.548 - 4TET C69 136 3.589 0.165 2.612 - 4TET C70 137 3.588 0.245 2.728 - 4TET C71 138 3.700 0.288 2.791 - 4TET C72 139 3.694 0.381 2.908 - 4TET C73 140 3.784 0.375 3.016 - 4TET C74 141 3.767 0.473 3.113 - 4TET C75 142 3.676 0.577 3.097 - 4TET O8 143 3.663 0.663 3.204 - 4TET C76 144 3.532 0.687 3.246 - 4TET C77 145 3.598 0.589 2.984 - 4TET C78 146 3.608 0.490 2.886 - 4TET C79 147 3.880 0.262 3.044 - 4TET C80 148 4.001 0.284 3.110 - 4TET C81 149 4.099 0.179 3.118 - 4TET C82 150 4.065 0.054 3.065 - 4TET C83 151 3.939 0.025 3.021 - 4TET C84 152 3.847 0.129 3.011 - 4TET C85 153 3.915 -0.121 2.976 - 4TET N4 154 3.896 -0.121 2.831 - 4TET C86 155 3.800 -0.195 3.047 - 4TET C87 156 3.822 0.249 2.733 - 4TET C88 157 3.826 0.180 2.611 - 4TET H58 158 3.495 0.126 2.572 - 4TET H59 159 3.492 0.262 2.775 - 4TET H60 160 3.832 0.469 3.200 - 4TET H61 161 3.530 0.743 3.340 - 4TET H62 162 3.480 0.591 3.247 - 4TET H63 163 3.478 0.750 3.176 - 4TET H64 164 3.530 0.675 2.981 - 4TET H65 165 3.543 0.494 2.798 - 4TET H66 166 4.026 0.384 3.146 - 4TET H67 167 4.196 0.197 3.163 - 4TET H68 168 4.147 -0.017 3.062 - 4TET H69 169 3.746 0.111 2.975 - 4TET H70 170 4.003 -0.181 2.999 - 4TET H71 171 3.800 -0.102 2.802 - 4TET H72 172 3.711 -0.133 3.052 - 4TET H73 173 3.824 -0.208 3.153 - 4TET H74 174 3.783 -0.293 3.003 - 4TET H75 175 3.921 0.272 2.771 - 4TET H76 176 3.922 0.166 2.563 - 5CAP C89 177 3.709 0.979 1.829 - 5CAP O9 178 3.740 1.048 1.949 - 5CAP H77 179 3.648 1.045 1.768 - 5CAP H78 180 3.665 0.882 1.850 - 5CAP H79 181 3.804 0.957 1.779 - 6CAP C90 182 4.239 -0.241 2.638 - 6CAP C91 183 4.238 -0.107 2.710 - 6CAP C92 184 4.257 0.009 2.605 - 6CAP C93 185 4.352 -0.104 2.812 - 6CAP O10 186 4.124 -0.082 2.791 - 6CAP C94 187 4.000 -0.100 2.742 - 6CAP O11 188 3.961 -0.101 2.626 - 6CAP H80 189 4.334 -0.276 2.599 - 6CAP H81 190 4.170 -0.222 2.555 - 6CAP H82 191 4.200 -0.327 2.695 - 6CAP H83 192 4.224 -0.028 2.507 - 6CAP H84 193 4.360 0.044 2.602 - 6CAP H85 194 4.193 0.090 2.644 - 6CAP H86 195 4.348 -0.191 2.876 - 6CAP H87 196 4.450 -0.111 2.763 - 6CAP H88 197 4.349 -0.007 2.863 - 4.32325 4.32325 4.32325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196600.0 - 197 - 1TET C1 1 3.578 1.096 2.032 - 1TET O1 2 3.466 1.080 1.983 - 1TET C2 3 3.587 1.157 2.169 - 1TET C3 4 3.484 1.162 2.259 - 1TET C4 5 3.510 1.211 2.391 - 1TET C5 6 3.634 1.258 2.430 - 1TET C6 7 3.660 1.310 2.564 - 1TET C7 8 3.766 1.269 2.651 - 1TET C8 9 3.777 1.328 2.778 - 1TET C9 10 3.695 1.437 2.819 - 1TET O2 11 3.710 1.489 2.948 - 1TET C10 12 3.639 1.608 2.985 - 1TET C11 13 3.597 1.484 2.728 - 1TET C12 14 3.577 1.413 2.606 - 1TET C13 15 3.855 1.152 2.615 - 1TET C14 16 3.991 1.164 2.616 - 1TET C15 17 4.068 1.043 2.606 - 1TET C16 18 4.009 0.921 2.584 - 1TET C17 19 3.868 0.912 2.564 - 1TET C18 20 3.798 1.025 2.586 - 1TET C19 21 3.796 0.779 2.550 - 1TET N1 22 3.687 0.792 2.456 - 1TET C20 23 3.755 0.733 2.689 - 1TET C21 24 3.737 1.256 2.335 - 1TET C22 25 3.714 1.200 2.211 - 1TET H1 26 3.384 1.135 2.232 - 1TET H2 27 3.423 1.207 2.456 - 1TET H3 28 3.858 1.296 2.843 - 1TET H4 29 3.665 1.636 3.087 - 1TET H5 30 3.531 1.597 2.977 - 1TET H6 31 3.663 1.689 2.915 - 1TET H7 32 3.532 1.568 2.750 - 1TET H8 33 3.501 1.447 2.535 - 1TET H9 34 4.042 1.257 2.637 - 1TET H10 35 4.176 1.054 2.606 - 1TET H11 36 4.071 0.831 2.580 - 1TET H12 37 3.691 1.009 2.589 - 1TET H13 38 3.863 0.702 2.512 - 1TET H14 39 3.590 0.786 2.487 - 1TET H15 40 3.839 0.714 2.757 - 1TET H16 41 3.709 0.635 2.682 - 1TET H17 42 3.688 0.806 2.736 - 1TET H18 43 3.841 1.279 2.358 - 1TET H19 44 3.801 1.180 2.148 - 2TET C23 45 3.701 0.772 2.318 - 2TET O3 46 3.810 0.761 2.263 - 2TET C24 47 3.586 0.764 2.230 - 2TET C25 48 3.460 0.807 2.273 - 2TET C26 49 3.342 0.793 2.198 - 2TET C27 50 3.351 0.740 2.069 - 2TET C28 51 3.226 0.720 1.990 - 2TET C29 52 3.110 0.656 2.043 - 2TET C30 53 2.992 0.662 1.967 - 2TET C31 54 2.989 0.721 1.840 - 2TET O4 55 2.871 0.710 1.773 - 2TET C32 56 2.831 0.799 1.671 - 2TET C33 57 3.109 0.772 1.784 - 2TET C34 58 3.228 0.768 1.858 - 2TET C35 59 3.093 0.602 2.183 - 2TET C36 60 2.989 0.644 2.261 - 2TET C37 61 2.958 0.577 2.383 - 2TET C38 62 3.044 0.469 2.430 - 2TET C39 63 3.162 0.439 2.359 - 2TET C40 64 3.178 0.500 2.227 - 2TET C41 65 3.263 0.342 2.422 - 2TET N2 66 3.393 0.343 2.362 - 2TET C42 67 3.209 0.198 2.428 - 2TET C43 68 3.481 0.707 2.021 - 2TET C44 69 3.597 0.719 2.100 - 2TET H20 70 3.443 0.840 2.374 - 2TET H21 71 3.244 0.813 2.239 - 2TET H22 72 2.904 0.613 2.004 - 2TET H23 73 2.873 0.766 1.575 - 2TET H24 74 2.876 0.896 1.695 - 2TET H25 75 2.722 0.805 1.666 - 2TET H26 76 3.107 0.813 1.683 - 2TET H27 77 3.316 0.815 1.817 - 2TET H28 78 2.921 0.719 2.220 - 2TET H29 79 2.868 0.602 2.437 - 2TET H30 80 3.018 0.409 2.517 - 2TET H31 81 3.260 0.460 2.169 - 2TET H32 82 3.274 0.383 2.523 - 2TET H33 83 3.419 0.268 2.299 - 2TET H34 84 3.285 0.137 2.478 - 2TET H35 85 3.190 0.160 2.326 - 2TET H36 86 3.122 0.197 2.495 - 2TET H37 87 3.494 0.663 1.922 - 2TET H38 88 3.691 0.684 2.062 - 3TET C45 89 3.492 0.432 2.386 - 3TET O5 90 3.471 0.528 2.468 - 3TET C46 91 3.625 0.414 2.326 - 3TET C47 92 3.737 0.456 2.387 - 3TET C48 93 3.869 0.441 2.334 - 3TET C49 94 3.879 0.376 2.212 - 3TET C50 95 4.014 0.367 2.145 - 3TET C51 96 4.063 0.260 2.069 - 3TET C52 97 4.184 0.267 1.995 - 3TET C53 98 4.257 0.392 1.994 - 3TET O6 99 4.368 0.417 1.925 - 3TET C54 100 4.417 0.316 1.840 - 3TET C55 101 4.210 0.499 2.077 - 3TET C56 102 4.092 0.483 2.150 - 3TET C57 103 3.987 0.132 2.065 - 3TET C58 104 3.961 0.071 1.938 - 3TET C59 105 3.884 -0.045 1.931 - 3TET C60 106 3.828 -0.102 2.041 - 3TET C61 107 3.847 -0.044 2.167 - 3TET C62 108 3.936 0.070 2.175 - 3TET C63 109 3.783 -0.093 2.292 - 3TET N3 110 3.781 0.008 2.398 - 3TET C64 111 3.842 -0.226 2.348 - 3TET C65 112 3.762 0.328 2.149 - 3TET C66 113 3.640 0.345 2.204 - 3TET H39 114 3.733 0.511 2.481 - 3TET H40 115 3.948 0.478 2.398 - 3TET H41 116 4.230 0.183 1.944 - 3TET H42 117 4.510 0.352 1.797 - 3TET H43 118 4.343 0.300 1.760 - 3TET H44 119 4.440 0.224 1.893 - 3TET H45 120 4.262 0.593 2.079 - 3TET H46 121 4.053 0.571 2.200 - 3TET H47 122 4.002 0.115 1.847 - 3TET H48 123 3.873 -0.087 1.832 - 3TET H49 124 3.769 -0.192 2.029 - 3TET H50 125 3.955 0.112 2.273 - 3TET H51 126 3.679 -0.122 2.270 - 3TET H52 127 3.860 0.010 2.462 - 3TET H53 128 3.951 -0.223 2.349 - 3TET H54 129 3.802 -0.310 2.288 - 3TET H55 130 3.801 -0.230 2.449 - 3TET H56 131 3.772 0.283 2.051 - 3TET H57 132 3.553 0.312 2.149 - 4TET C67 133 3.670 0.072 2.441 - 4TET O7 134 3.558 0.059 2.392 - 4TET C68 135 3.683 0.159 2.557 - 4TET C69 136 3.570 0.181 2.637 - 4TET C70 137 3.578 0.265 2.744 - 4TET C71 138 3.701 0.330 2.781 - 4TET C72 139 3.698 0.421 2.901 - 4TET C73 140 3.775 0.389 3.013 - 4TET C74 141 3.751 0.467 3.134 - 4TET C75 142 3.659 0.577 3.143 - 4TET O8 143 3.640 0.661 3.253 - 4TET C76 144 3.727 0.648 3.369 - 4TET C77 145 3.581 0.594 3.023 - 4TET C78 146 3.599 0.524 2.908 - 4TET C79 147 3.887 0.290 3.001 - 4TET C80 148 4.018 0.326 3.046 - 4TET C81 149 4.119 0.229 3.044 - 4TET C82 150 4.089 0.092 3.016 - 4TET C83 151 3.956 0.052 2.984 - 4TET C84 152 3.857 0.154 2.981 - 4TET C85 153 3.913 -0.084 2.951 - 4TET N4 154 3.887 -0.088 2.808 - 4TET C86 155 3.799 -0.130 3.040 - 4TET C87 156 3.812 0.309 2.697 - 4TET C88 157 3.807 0.222 2.587 - 4TET H58 158 3.473 0.136 2.618 - 4TET H59 159 3.487 0.282 2.801 - 4TET H60 160 3.808 0.436 3.220 - 4TET H61 161 3.702 0.727 3.441 - 4TET H62 162 3.832 0.656 3.342 - 4TET H63 163 3.709 0.558 3.428 - 4TET H64 164 3.510 0.676 3.027 - 4TET H65 165 3.548 0.547 2.814 - 4TET H66 166 4.048 0.428 3.071 - 4TET H67 167 4.215 0.267 3.078 - 4TET H68 168 4.173 0.023 3.019 - 4TET H69 169 3.754 0.138 2.953 - 4TET H70 170 3.998 -0.152 2.960 - 4TET H71 171 3.804 -0.044 2.765 - 4TET H72 172 3.778 -0.236 3.029 - 4TET H73 173 3.706 -0.076 3.018 - 4TET H74 174 3.827 -0.102 3.142 - 4TET H75 175 3.898 0.366 2.730 - 4TET H76 176 3.891 0.205 2.521 - 5CAP C89 177 3.687 0.980 1.855 - 5CAP O9 178 3.691 1.057 1.976 - 5CAP H77 179 3.669 1.048 1.771 - 5CAP H78 180 3.601 0.912 1.855 - 5CAP H79 181 3.780 0.926 1.844 - 6CAP C90 182 4.214 -0.235 2.554 - 6CAP C91 183 4.228 -0.155 2.687 - 6CAP C92 184 4.268 -0.013 2.662 - 6CAP C93 185 4.343 -0.214 2.769 - 6CAP O10 186 4.110 -0.149 2.766 - 6CAP C94 187 3.990 -0.105 2.722 - 6CAP O11 188 3.970 -0.072 2.604 - 6CAP H80 189 4.166 -0.169 2.481 - 6CAP H81 190 4.156 -0.327 2.567 - 6CAP H82 191 4.315 -0.260 2.521 - 6CAP H83 192 4.211 0.036 2.583 - 6CAP H84 193 4.371 -0.015 2.627 - 6CAP H85 194 4.261 0.049 2.753 - 6CAP H86 195 4.318 -0.310 2.817 - 6CAP H87 196 4.429 -0.227 2.703 - 6CAP H88 197 4.367 -0.147 2.852 - 4.32132 4.32132 4.32132 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196800.0 - 197 - 1TET C1 1 3.595 1.036 1.992 - 1TET O1 2 3.488 1.058 1.931 - 1TET C2 3 3.607 1.087 2.127 - 1TET C3 4 3.501 1.139 2.205 - 1TET C4 5 3.521 1.206 2.320 - 1TET C5 6 3.647 1.225 2.382 - 1TET C6 7 3.669 1.309 2.506 - 1TET C7 8 3.770 1.283 2.609 - 1TET C8 9 3.791 1.383 2.703 - 1TET C9 10 3.710 1.501 2.710 - 1TET O2 11 3.727 1.579 2.822 - 1TET C10 12 3.655 1.705 2.828 - 1TET C11 13 3.610 1.517 2.615 - 1TET C12 14 3.594 1.424 2.512 - 1TET C13 15 3.860 1.166 2.612 - 1TET C14 16 3.995 1.181 2.640 - 1TET C15 17 4.080 1.069 2.630 - 1TET C16 18 4.033 0.938 2.600 - 1TET C17 19 3.887 0.919 2.586 - 1TET C18 20 3.804 1.035 2.593 - 1TET C19 21 3.837 0.773 2.567 - 1TET N1 22 3.713 0.762 2.483 - 1TET C20 23 3.806 0.710 2.699 - 1TET C21 24 3.759 1.172 2.311 - 1TET C22 25 3.738 1.094 2.191 - 1TET H1 26 3.402 1.129 2.161 - 1TET H2 27 3.433 1.244 2.370 - 1TET H3 28 3.870 1.375 2.777 - 1TET H4 29 3.550 1.690 2.853 - 1TET H5 30 3.667 1.758 2.733 - 1TET H6 31 3.703 1.755 2.914 - 1TET H7 32 3.546 1.604 2.624 - 1TET H8 33 3.518 1.438 2.436 - 1TET H9 34 4.037 1.279 2.657 - 1TET H10 35 4.187 1.081 2.643 - 1TET H11 36 4.099 0.854 2.586 - 1TET H12 37 3.697 1.021 2.585 - 1TET H13 38 3.914 0.713 2.520 - 1TET H14 39 3.625 0.740 2.529 - 1TET H15 40 3.894 0.723 2.763 - 1TET H16 41 3.787 0.603 2.687 - 1TET H17 42 3.727 0.761 2.754 - 1TET H18 43 3.857 1.186 2.353 - 1TET H19 44 3.817 1.040 2.140 - 2TET C23 45 3.708 0.760 2.345 - 2TET O3 46 3.806 0.780 2.279 - 2TET C24 47 3.571 0.746 2.285 - 2TET C25 48 3.458 0.772 2.352 - 2TET C26 49 3.329 0.762 2.296 - 2TET C27 50 3.319 0.735 2.162 - 2TET C28 51 3.187 0.732 2.099 - 2TET C29 52 3.080 0.659 2.142 - 2TET C30 53 2.962 0.676 2.074 - 2TET C31 54 2.944 0.765 1.963 - 2TET O4 55 2.817 0.770 1.902 - 2TET C32 56 2.816 0.815 1.768 - 2TET C33 57 3.054 0.837 1.925 - 2TET C34 58 3.177 0.818 1.992 - 2TET C35 59 3.090 0.574 2.260 - 2TET C36 60 2.985 0.591 2.357 - 2TET C37 61 2.978 0.515 2.474 - 2TET C38 62 3.073 0.414 2.488 - 2TET C39 63 3.175 0.397 2.396 - 2TET C40 64 3.184 0.475 2.281 - 2TET C41 65 3.273 0.288 2.420 - 2TET N2 66 3.406 0.315 2.359 - 2TET C42 67 3.231 0.155 2.368 - 2TET C43 68 3.433 0.716 2.087 - 2TET C44 69 3.560 0.719 2.149 - 2TET H20 70 3.458 0.801 2.457 - 2TET H21 71 3.242 0.790 2.354 - 2TET H22 72 2.882 0.617 2.117 - 2TET H23 73 2.813 0.924 1.753 - 2TET H24 74 2.722 0.783 1.721 - 2TET H25 75 2.900 0.785 1.706 - 2TET H26 76 3.048 0.909 1.844 - 2TET H27 77 3.263 0.874 1.959 - 2TET H28 78 2.918 0.676 2.341 - 2TET H29 79 2.906 0.530 2.554 - 2TET H30 80 3.070 0.349 2.575 - 2TET H31 81 3.260 0.473 2.204 - 2TET H32 82 3.277 0.274 2.529 - 2TET H33 83 3.430 0.252 2.284 - 2TET H34 84 3.301 0.074 2.389 - 2TET H35 85 3.218 0.150 2.259 - 2TET H36 86 3.136 0.133 2.417 - 2TET H37 87 3.430 0.698 1.980 - 2TET H38 88 3.653 0.710 2.094 - 3TET C45 89 3.497 0.412 2.398 - 3TET O5 90 3.468 0.493 2.490 - 3TET C46 91 3.634 0.410 2.338 - 3TET C47 92 3.749 0.429 2.421 - 3TET C48 93 3.874 0.423 2.365 - 3TET C49 94 3.893 0.396 2.229 - 3TET C50 95 4.027 0.400 2.169 - 3TET C51 96 4.076 0.304 2.079 - 3TET C52 97 4.199 0.330 2.015 - 3TET C53 98 4.269 0.452 2.040 - 3TET O6 99 4.390 0.486 1.985 - 3TET C54 100 4.462 0.398 1.902 - 3TET C55 101 4.223 0.539 2.133 - 3TET C56 102 4.099 0.517 2.194 - 3TET C57 103 4.011 0.175 2.056 - 3TET C58 104 3.996 0.131 1.926 - 3TET C59 105 3.925 0.015 1.899 - 3TET C60 106 3.878 -0.067 2.005 - 3TET C61 107 3.886 -0.019 2.136 - 3TET C62 108 3.958 0.097 2.159 - 3TET C63 109 3.827 -0.101 2.251 - 3TET N3 110 3.820 -0.020 2.372 - 3TET C64 111 3.920 -0.219 2.279 - 3TET C65 112 3.778 0.389 2.147 - 3TET C66 113 3.648 0.382 2.201 - 3TET H39 114 3.736 0.450 2.527 - 3TET H40 115 3.960 0.440 2.427 - 3TET H41 116 4.242 0.260 1.944 - 3TET H42 117 4.431 0.391 1.798 - 3TET H43 118 4.453 0.299 1.950 - 3TET H44 119 4.566 0.429 1.898 - 3TET H45 120 4.276 0.633 2.151 - 3TET H46 121 4.052 0.592 2.257 - 3TET H47 122 4.034 0.193 1.844 - 3TET H48 123 3.927 -0.004 1.793 - 3TET H49 124 3.842 -0.166 1.977 - 3TET H50 125 3.979 0.138 2.258 - 3TET H51 126 3.728 -0.141 2.223 - 3TET H52 127 3.866 -0.060 2.455 - 3TET H53 128 4.022 -0.181 2.297 - 3TET H54 129 3.928 -0.290 2.195 - 3TET H55 130 3.896 -0.275 2.369 - 3TET H56 131 3.791 0.375 2.040 - 3TET H57 132 3.562 0.378 2.136 - 4TET C67 133 3.717 0.063 2.396 - 4TET O7 134 3.630 0.078 2.310 - 4TET C68 135 3.717 0.134 2.521 - 4TET C69 136 3.594 0.152 2.577 - 4TET C70 137 3.584 0.228 2.698 - 4TET C71 138 3.703 0.279 2.759 - 4TET C72 139 3.686 0.371 2.875 - 4TET C73 140 3.767 0.365 2.991 - 4TET C74 141 3.757 0.468 3.083 - 4TET C75 142 3.681 0.581 3.060 - 4TET O8 143 3.708 0.681 3.145 - 4TET C76 144 3.634 0.809 3.132 - 4TET C77 145 3.598 0.585 2.942 - 4TET C78 146 3.601 0.481 2.855 - 4TET C79 147 3.857 0.250 3.017 - 4TET C80 148 3.987 0.269 3.061 - 4TET C81 149 4.071 0.164 3.065 - 4TET C82 150 4.027 0.032 3.044 - 4TET C83 151 3.894 0.009 3.016 - 4TET C84 152 3.809 0.114 3.009 - 4TET C85 153 3.846 -0.132 2.987 - 4TET N4 154 3.836 -0.146 2.844 - 4TET C86 155 3.715 -0.167 3.049 - 4TET C87 156 3.828 0.250 2.702 - 4TET C88 157 3.834 0.173 2.583 - 4TET H58 158 3.503 0.107 2.542 - 4TET H59 159 3.484 0.244 2.736 - 4TET H60 160 3.817 0.457 3.173 - 4TET H61 161 3.637 0.876 3.218 - 4TET H62 162 3.530 0.775 3.121 - 4TET H63 163 3.666 0.857 3.039 - 4TET H64 164 3.543 0.672 2.910 - 4TET H65 165 3.541 0.488 2.765 - 4TET H66 166 4.019 0.373 3.072 - 4TET H67 167 4.174 0.185 3.091 - 4TET H68 168 4.099 -0.050 3.045 - 4TET H69 169 3.706 0.098 2.980 - 4TET H70 170 3.919 -0.205 3.026 - 4TET H71 171 3.753 -0.106 2.801 - 4TET H72 172 3.688 -0.273 3.042 - 4TET H73 173 3.631 -0.112 3.005 - 4TET H74 174 3.724 -0.141 3.154 - 4TET H75 175 3.923 0.289 2.736 - 4TET H76 176 3.931 0.145 2.539 - 5CAP C89 177 3.689 0.916 1.810 - 5CAP O9 178 3.703 0.973 1.942 - 5CAP H77 179 3.652 0.997 1.745 - 5CAP H78 180 3.613 0.838 1.816 - 5CAP H79 181 3.785 0.872 1.783 - 6CAP C90 182 4.196 -0.205 2.590 - 6CAP C91 183 4.188 -0.148 2.729 - 6CAP C92 184 4.210 0.006 2.722 - 6CAP C93 185 4.300 -0.205 2.806 - 6CAP O10 186 4.066 -0.188 2.812 - 6CAP C94 187 3.949 -0.142 2.767 - 6CAP O11 188 3.928 -0.104 2.654 - 6CAP H80 189 4.177 -0.313 2.601 - 6CAP H81 190 4.291 -0.190 2.537 - 6CAP H82 191 4.119 -0.166 2.522 - 6CAP H83 192 4.207 0.036 2.827 - 6CAP H84 193 4.135 0.066 2.673 - 6CAP H85 194 4.307 0.029 2.676 - 6CAP H86 195 4.391 -0.158 2.767 - 6CAP H87 196 4.292 -0.163 2.907 - 6CAP H88 197 4.297 -0.314 2.812 - 4.32750 4.32750 4.32750 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 201600.0 - 197 - 1TET C1 1 3.540 1.043 2.015 - 1TET O1 2 3.426 1.008 1.993 - 1TET C2 3 3.576 1.082 2.151 - 1TET C3 4 3.481 1.133 2.245 - 1TET C4 5 3.523 1.195 2.366 - 1TET C5 6 3.655 1.212 2.397 - 1TET C6 7 3.691 1.285 2.524 - 1TET C7 8 3.802 1.251 2.612 - 1TET C8 9 3.826 1.339 2.720 - 1TET C9 10 3.760 1.461 2.744 - 1TET O2 11 3.798 1.525 2.865 - 1TET C10 12 3.708 1.623 2.919 - 1TET C11 13 3.654 1.494 2.659 - 1TET C12 14 3.623 1.404 2.554 - 1TET C13 15 3.884 1.129 2.612 - 1TET C14 16 4.024 1.132 2.636 - 1TET C15 17 4.097 1.013 2.639 - 1TET C16 18 4.034 0.895 2.599 - 1TET C17 19 3.896 0.890 2.589 - 1TET C18 20 3.821 1.004 2.597 - 1TET C19 21 3.834 0.751 2.586 - 1TET N1 22 3.724 0.747 2.492 - 1TET C20 23 3.780 0.713 2.724 - 1TET C21 24 3.749 1.162 2.304 - 1TET C22 25 3.714 1.105 2.182 - 1TET H1 26 3.375 1.130 2.225 - 1TET H2 27 3.446 1.221 2.438 - 1TET H3 28 3.901 1.316 2.795 - 1TET H4 29 3.688 1.694 2.839 - 1TET H5 30 3.755 1.681 2.999 - 1TET H6 31 3.620 1.565 2.949 - 1TET H7 32 3.596 1.586 2.669 - 1TET H8 33 3.542 1.434 2.487 - 1TET H9 34 4.077 1.224 2.657 - 1TET H10 35 4.203 1.012 2.661 - 1TET H11 36 4.097 0.806 2.600 - 1TET H12 37 3.713 0.994 2.596 - 1TET H13 38 3.913 0.679 2.561 - 1TET H14 39 3.631 0.711 2.514 - 1TET H15 40 3.765 0.604 2.730 - 1TET H16 41 3.683 0.760 2.739 - 1TET H17 42 3.853 0.736 2.803 - 1TET H18 43 3.856 1.176 2.316 - 1TET H19 44 3.789 1.065 2.115 - 2TET C23 45 3.728 0.761 2.354 - 2TET O3 46 3.837 0.785 2.297 - 2TET C24 47 3.602 0.750 2.267 - 2TET C25 48 3.482 0.798 2.319 - 2TET C26 49 3.364 0.791 2.244 - 2TET C27 50 3.359 0.726 2.118 - 2TET C28 51 3.230 0.715 2.043 - 2TET C29 52 3.114 0.667 2.099 - 2TET C30 53 2.996 0.679 2.029 - 2TET C31 54 2.991 0.723 1.898 - 2TET O4 55 2.865 0.718 1.833 - 2TET C32 56 2.857 0.725 1.691 - 2TET C33 57 3.111 0.761 1.838 - 2TET C34 58 3.229 0.763 1.912 - 2TET C35 59 3.111 0.626 2.240 - 2TET C36 60 3.020 0.687 2.325 - 2TET C37 61 2.998 0.642 2.452 - 2TET C38 62 3.071 0.536 2.501 - 2TET C39 63 3.170 0.472 2.420 - 2TET C40 64 3.184 0.518 2.288 - 2TET C41 65 3.259 0.363 2.478 - 2TET N2 66 3.386 0.349 2.411 - 2TET C42 67 3.182 0.235 2.458 - 2TET C43 68 3.481 0.690 2.063 - 2TET C44 69 3.600 0.707 2.134 - 2TET H20 70 3.480 0.835 2.421 - 2TET H21 71 3.273 0.832 2.287 - 2TET H22 72 2.908 0.647 2.083 - 2TET H23 73 2.928 0.661 1.638 - 2TET H24 74 2.877 0.828 1.662 - 2TET H25 75 2.761 0.688 1.654 - 2TET H26 76 3.121 0.799 1.737 - 2TET H27 77 3.321 0.803 1.870 - 2TET H28 78 2.959 0.769 2.287 - 2TET H29 79 2.925 0.692 2.515 - 2TET H30 80 3.052 0.506 2.603 - 2TET H31 81 3.255 0.471 2.219 - 2TET H32 82 3.281 0.383 2.583 - 2TET H33 83 3.406 0.259 2.367 - 2TET H34 84 3.219 0.150 2.517 - 2TET H35 85 3.183 0.208 2.352 - 2TET H36 86 3.077 0.249 2.486 - 2TET H37 87 3.485 0.661 1.958 - 2TET H38 88 3.692 0.678 2.086 - 3TET C45 89 3.501 0.426 2.441 - 3TET O5 90 3.493 0.520 2.517 - 3TET C46 91 3.625 0.414 2.365 - 3TET C47 92 3.753 0.439 2.427 - 3TET C48 93 3.874 0.444 2.346 - 3TET C49 94 3.870 0.419 2.210 - 3TET C50 95 3.987 0.422 2.127 - 3TET C51 96 4.035 0.319 2.039 - 3TET C52 97 4.136 0.349 1.950 - 3TET C53 98 4.202 0.470 1.948 - 3TET O6 99 4.307 0.507 1.867 - 3TET C54 100 4.319 0.441 1.744 - 3TET C55 101 4.154 0.570 2.032 - 3TET C56 102 4.052 0.543 2.119 - 3TET C57 103 3.975 0.183 2.039 - 3TET C58 104 3.938 0.128 1.916 - 3TET C59 105 3.888 -0.002 1.912 - 3TET C60 106 3.860 -0.072 2.034 - 3TET C61 107 3.892 -0.017 2.157 - 3TET C62 108 3.950 0.110 2.158 - 3TET C63 109 3.873 -0.097 2.283 - 3TET N3 110 3.842 -0.013 2.398 - 3TET C64 111 4.008 -0.171 2.312 - 3TET C65 112 3.742 0.389 2.156 - 3TET C66 113 3.620 0.394 2.227 - 3TET H39 114 3.762 0.459 2.533 - 3TET H40 115 3.965 0.458 2.402 - 3TET H41 116 4.165 0.270 1.881 - 3TET H42 117 4.405 0.479 1.687 - 3TET H43 118 4.230 0.447 1.682 - 3TET H44 119 4.344 0.334 1.751 - 3TET H45 120 4.197 0.670 2.030 - 3TET H46 121 4.023 0.621 2.188 - 3TET H47 122 3.952 0.187 1.825 - 3TET H48 123 3.852 -0.041 1.818 - 3TET H49 124 3.811 -0.169 2.029 - 3TET H50 125 3.981 0.151 2.254 - 3TET H51 126 3.793 -0.170 2.266 - 3TET H52 127 3.905 -0.022 2.479 - 3TET H53 128 4.083 -0.095 2.333 - 3TET H54 129 4.033 -0.230 2.224 - 3TET H55 130 4.006 -0.240 2.397 - 3TET H56 131 3.744 0.364 2.050 - 3TET H57 132 3.524 0.386 2.177 - 4TET C67 133 3.716 0.030 2.432 - 4TET O7 134 3.617 0.008 2.356 - 4TET C68 135 3.707 0.123 2.549 - 4TET C69 136 3.574 0.151 2.603 - 4TET C70 137 3.557 0.236 2.709 - 4TET C71 138 3.667 0.296 2.773 - 4TET C72 139 3.643 0.389 2.885 - 4TET C73 140 3.724 0.390 3.000 - 4TET C74 141 3.700 0.496 3.096 - 4TET C75 142 3.608 0.591 3.080 - 4TET O8 143 3.601 0.687 3.177 - 4TET C76 144 3.503 0.789 3.162 - 4TET C77 145 3.528 0.584 2.968 - 4TET C78 146 3.538 0.480 2.873 - 4TET C79 147 3.836 0.292 3.026 - 4TET C80 148 3.959 0.336 3.079 - 4TET C81 149 4.055 0.242 3.093 - 4TET C82 150 4.040 0.107 3.057 - 4TET C83 151 3.919 0.060 3.009 - 4TET C84 152 3.817 0.155 2.995 - 4TET C85 153 3.914 -0.092 2.965 - 4TET N4 154 3.924 -0.111 2.820 - 4TET C86 155 3.789 -0.159 3.018 - 4TET C87 156 3.799 0.267 2.719 - 4TET C88 157 3.814 0.178 2.613 - 4TET H58 158 3.483 0.107 2.564 - 4TET H59 159 3.462 0.263 2.754 - 4TET H60 160 3.764 0.500 3.184 - 4TET H61 161 3.533 0.856 3.080 - 4TET H62 162 3.499 0.847 3.254 - 4TET H63 163 3.403 0.746 3.152 - 4TET H64 164 3.452 0.660 2.960 - 4TET H65 165 3.479 0.493 2.783 - 4TET H66 166 3.980 0.441 3.096 - 4TET H67 167 4.145 0.270 3.146 - 4TET H68 168 4.117 0.032 3.075 - 4TET H69 169 3.728 0.120 2.943 - 4TET H70 170 3.998 -0.144 3.013 - 4TET H71 171 3.845 -0.079 2.764 - 4TET H72 172 3.708 -0.089 3.040 - 4TET H73 173 3.805 -0.217 3.109 - 4TET H74 174 3.743 -0.223 2.943 - 4TET H75 175 3.885 0.303 2.775 - 4TET H76 176 3.914 0.152 2.584 - 5CAP C89 177 3.604 0.970 1.795 - 5CAP O9 178 3.645 1.036 1.920 - 5CAP H77 179 3.691 0.953 1.730 - 5CAP H78 180 3.536 1.041 1.746 - 5CAP H79 181 3.559 0.873 1.811 - 6CAP C90 182 4.209 -0.345 2.677 - 6CAP C91 183 4.260 -0.214 2.737 - 6CAP C92 184 4.319 -0.119 2.635 - 6CAP C93 185 4.374 -0.237 2.838 - 6CAP O10 186 4.152 -0.159 2.820 - 6CAP C94 187 4.042 -0.117 2.755 - 6CAP O11 188 4.036 -0.092 2.634 - 6CAP H80 189 4.122 -0.329 2.612 - 6CAP H81 190 4.186 -0.422 2.750 - 6CAP H82 191 4.281 -0.386 2.605 - 6CAP H83 192 4.423 -0.146 2.616 - 6CAP H84 193 4.313 -0.016 2.675 - 6CAP H85 194 4.268 -0.130 2.540 - 6CAP H86 195 4.466 -0.287 2.807 - 6CAP H87 196 4.398 -0.137 2.873 - 6CAP H88 197 4.333 -0.289 2.925 - 4.30829 4.30829 4.30829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206600.0 - 197 - 1TET C1 1 3.568 1.050 2.044 - 1TET O1 2 3.461 1.033 1.997 - 1TET C2 3 3.578 1.103 2.181 - 1TET C3 4 3.459 1.112 2.260 - 1TET C4 5 3.467 1.163 2.390 - 1TET C5 6 3.587 1.209 2.449 - 1TET C6 7 3.599 1.263 2.587 - 1TET C7 8 3.712 1.243 2.674 - 1TET C8 9 3.712 1.310 2.798 - 1TET C9 10 3.607 1.382 2.845 - 1TET O2 11 3.591 1.435 2.973 - 1TET C10 12 3.673 1.371 3.071 - 1TET C11 13 3.492 1.399 2.760 - 1TET C12 14 3.485 1.343 2.631 - 1TET C13 15 3.825 1.156 2.643 - 1TET C14 16 3.963 1.194 2.655 - 1TET C15 17 4.060 1.098 2.639 - 1TET C16 18 4.032 0.966 2.600 - 1TET C17 19 3.895 0.925 2.587 - 1TET C18 20 3.796 1.024 2.600 - 1TET C19 21 3.864 0.783 2.550 - 1TET N1 22 3.740 0.772 2.462 - 1TET C20 23 3.849 0.703 2.679 - 1TET C21 24 3.699 1.213 2.363 - 1TET C22 25 3.696 1.162 2.235 - 1TET H1 26 3.363 1.070 2.233 - 1TET H2 27 3.383 1.147 2.456 - 1TET H3 28 3.800 1.286 2.858 - 1TET H4 29 3.652 1.263 3.077 - 1TET H5 30 3.645 1.422 3.163 - 1TET H6 31 3.780 1.391 3.055 - 1TET H7 32 3.405 1.455 2.794 - 1TET H8 33 3.405 1.366 2.563 - 1TET H9 34 3.993 1.298 2.670 - 1TET H10 35 4.159 1.135 2.664 - 1TET H11 36 4.118 0.904 2.584 - 1TET H12 37 3.691 0.999 2.597 - 1TET H13 38 3.951 0.740 2.498 - 1TET H14 39 3.648 0.768 2.503 - 1TET H15 40 3.944 0.706 2.734 - 1TET H16 41 3.818 0.603 2.649 - 1TET H17 42 3.772 0.751 2.741 - 1TET H18 43 3.796 1.249 2.392 - 1TET H19 44 3.786 1.160 2.173 - 2TET C23 45 3.743 0.759 2.322 - 2TET O3 46 3.853 0.757 2.263 - 2TET C24 47 3.619 0.740 2.248 - 2TET C25 48 3.492 0.780 2.301 - 2TET C26 49 3.372 0.772 2.225 - 2TET C27 50 3.383 0.724 2.093 - 2TET C28 51 3.260 0.728 2.010 - 2TET C29 52 3.128 0.695 2.051 - 2TET C30 53 3.020 0.720 1.966 - 2TET C31 54 3.034 0.778 1.839 - 2TET O4 55 2.918 0.817 1.775 - 2TET C32 56 2.928 0.878 1.648 - 2TET C33 57 3.164 0.811 1.800 - 2TET C34 58 3.278 0.778 1.879 - 2TET C35 59 3.096 0.637 2.188 - 2TET C36 60 2.990 0.690 2.256 - 2TET C37 61 2.956 0.639 2.378 - 2TET C38 62 3.023 0.531 2.435 - 2TET C39 63 3.129 0.474 2.363 - 2TET C40 64 3.159 0.523 2.236 - 2TET C41 65 3.208 0.352 2.420 - 2TET N2 66 3.334 0.335 2.358 - 2TET C42 67 3.128 0.219 2.389 - 2TET C43 68 3.503 0.689 2.040 - 2TET C44 69 3.620 0.694 2.112 - 2TET H20 70 3.480 0.822 2.401 - 2TET H21 71 3.279 0.813 2.263 - 2TET H22 72 2.917 0.696 1.995 - 2TET H23 73 2.831 0.909 1.610 - 2TET H24 74 2.960 0.811 1.567 - 2TET H25 75 2.995 0.965 1.652 - 2TET H26 76 3.183 0.856 1.703 - 2TET H27 77 3.380 0.802 1.849 - 2TET H28 78 2.925 0.771 2.224 - 2TET H29 79 2.873 0.683 2.432 - 2TET H30 80 2.983 0.480 2.522 - 2TET H31 81 3.244 0.481 2.183 - 2TET H32 82 3.215 0.371 2.528 - 2TET H33 83 3.337 0.316 2.257 - 2TET H34 84 3.023 0.234 2.416 - 2TET H35 85 3.172 0.142 2.453 - 2TET H36 86 3.137 0.193 2.284 - 2TET H37 87 3.506 0.643 1.941 - 2TET H38 88 3.713 0.655 2.073 - 3TET C45 89 3.454 0.385 2.405 - 3TET O5 90 3.446 0.435 2.521 - 3TET C46 91 3.581 0.389 2.330 - 3TET C47 92 3.701 0.424 2.387 - 3TET C48 93 3.823 0.436 2.310 - 3TET C49 94 3.825 0.397 2.170 - 3TET C50 95 3.948 0.400 2.089 - 3TET C51 96 4.001 0.283 2.026 - 3TET C52 97 4.117 0.303 1.951 - 3TET C53 98 4.183 0.427 1.938 - 3TET O6 99 4.310 0.436 1.877 - 3TET C54 100 4.362 0.331 1.802 - 3TET C55 101 4.130 0.538 2.003 - 3TET C56 102 4.003 0.527 2.070 - 3TET C57 103 3.927 0.149 2.031 - 3TET C58 104 3.909 0.088 1.912 - 3TET C59 105 3.860 -0.043 1.916 - 3TET C60 106 3.827 -0.107 2.032 - 3TET C61 107 3.852 -0.044 2.157 - 3TET C62 108 3.902 0.086 2.152 - 3TET C63 109 3.833 -0.117 2.290 - 3TET N3 110 3.823 -0.027 2.408 - 3TET C64 111 3.949 -0.211 2.320 - 3TET C65 112 3.702 0.351 2.121 - 3TET C66 113 3.586 0.341 2.198 - 3TET H39 114 3.710 0.449 2.492 - 3TET H40 115 3.913 0.470 2.361 - 3TET H41 116 4.154 0.216 1.897 - 3TET H42 117 4.297 0.299 1.720 - 3TET H43 118 4.381 0.242 1.863 - 3TET H44 119 4.452 0.371 1.754 - 3TET H45 120 4.182 0.633 1.997 - 3TET H46 121 3.948 0.611 2.109 - 3TET H47 122 3.955 0.130 1.822 - 3TET H48 123 3.854 -0.099 1.823 - 3TET H49 124 3.790 -0.209 2.030 - 3TET H50 125 3.929 0.144 2.240 - 3TET H51 126 3.739 -0.172 2.278 - 3TET H52 127 3.895 -0.024 2.481 - 3TET H53 128 3.923 -0.266 2.410 - 3TET H54 129 4.037 -0.148 2.335 - 3TET H55 130 3.962 -0.281 2.236 - 3TET H56 131 3.689 0.317 2.019 - 3TET H57 132 3.500 0.296 2.149 - 4TET C67 133 3.699 0.027 2.448 - 4TET O7 134 3.593 0.006 2.384 - 4TET C68 135 3.702 0.110 2.566 - 4TET C69 136 3.583 0.141 2.627 - 4TET C70 137 3.585 0.223 2.736 - 4TET C71 138 3.698 0.299 2.767 - 4TET C72 139 3.685 0.409 2.864 - 4TET C73 140 3.768 0.439 2.976 - 4TET C74 141 3.735 0.548 3.059 - 4TET C75 142 3.619 0.626 3.042 - 4TET O8 143 3.576 0.727 3.124 - 4TET C76 144 3.664 0.764 3.232 - 4TET C77 145 3.545 0.603 2.927 - 4TET C78 146 3.578 0.499 2.838 - 4TET C79 147 3.890 0.361 3.009 - 4TET C80 148 4.007 0.422 3.054 - 4TET C81 149 4.117 0.340 3.080 - 4TET C82 150 4.115 0.205 3.056 - 4TET C83 151 3.996 0.142 3.029 - 4TET C84 152 3.884 0.221 3.001 - 4TET C85 153 3.995 -0.011 3.008 - 4TET N4 154 3.971 -0.032 2.868 - 4TET C86 155 3.884 -0.089 3.086 - 4TET C87 156 3.812 0.272 2.700 - 4TET C88 157 3.822 0.173 2.602 - 4TET H58 158 3.488 0.108 2.587 - 4TET H59 159 3.490 0.255 2.778 - 4TET H60 160 3.804 0.563 3.141 - 4TET H61 161 3.629 0.843 3.299 - 4TET H62 162 3.761 0.803 3.198 - 4TET H63 163 3.681 0.673 3.290 - 4TET H64 164 3.459 0.666 2.907 - 4TET H65 165 3.512 0.475 2.755 - 4TET H66 166 4.012 0.531 3.057 - 4TET H67 167 4.215 0.380 3.103 - 4TET H68 168 4.210 0.153 3.061 - 4TET H69 169 3.791 0.179 2.965 - 4TET H70 170 4.091 -0.051 3.041 - 4TET H71 171 3.883 0.004 2.830 - 4TET H72 172 3.787 -0.060 3.046 - 4TET H73 173 3.884 -0.068 3.194 - 4TET H74 174 3.902 -0.196 3.079 - 4TET H75 175 3.897 0.338 2.714 - 4TET H76 176 3.917 0.162 2.551 - 5CAP C89 177 3.683 1.004 1.841 - 5CAP O9 178 3.692 1.030 1.980 - 5CAP H77 179 3.612 0.925 1.816 - 5CAP H78 180 3.786 0.978 1.814 - 5CAP H79 181 3.656 1.095 1.787 - 6CAP C90 182 4.291 -0.143 2.614 - 6CAP C91 183 4.268 -0.204 2.753 - 6CAP C92 184 4.404 -0.225 2.822 - 6CAP C93 185 4.204 -0.345 2.719 - 6CAP O10 186 4.183 -0.116 2.830 - 6CAP C94 187 4.060 -0.075 2.782 - 6CAP O11 188 4.018 -0.073 2.669 - 6CAP H80 189 4.314 -0.036 2.627 - 6CAP H81 190 4.207 -0.156 2.546 - 6CAP H82 191 4.379 -0.182 2.563 - 6CAP H83 192 4.388 -0.250 2.927 - 6CAP H84 193 4.464 -0.133 2.815 - 6CAP H85 194 4.458 -0.312 2.783 - 6CAP H86 195 4.261 -0.412 2.653 - 6CAP H87 196 4.187 -0.401 2.812 - 6CAP H88 197 4.111 -0.324 2.666 - 4.33308 4.33308 4.33308 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210400.0 - 197 - 1TET C1 1 3.511 1.041 2.003 - 1TET O1 2 3.395 1.028 1.966 - 1TET C2 3 3.532 1.119 2.122 - 1TET C3 4 3.430 1.143 2.217 - 1TET C4 5 3.462 1.213 2.337 - 1TET C5 6 3.592 1.255 2.368 - 1TET C6 7 3.609 1.338 2.487 - 1TET C7 8 3.714 1.316 2.581 - 1TET C8 9 3.732 1.411 2.680 - 1TET C9 10 3.662 1.535 2.679 - 1TET O2 11 3.709 1.626 2.776 - 1TET C10 12 3.659 1.760 2.765 - 1TET C11 13 3.557 1.556 2.591 - 1TET C12 14 3.534 1.454 2.496 - 1TET C13 15 3.808 1.200 2.584 - 1TET C14 16 3.944 1.225 2.582 - 1TET C15 17 4.041 1.125 2.588 - 1TET C16 18 3.998 0.987 2.590 - 1TET C17 19 3.860 0.958 2.582 - 1TET C18 20 3.762 1.068 2.578 - 1TET C19 21 3.819 0.819 2.592 - 1TET N1 22 3.704 0.796 2.503 - 1TET C20 23 3.780 0.780 2.732 - 1TET C21 24 3.690 1.232 2.278 - 1TET C22 25 3.664 1.168 2.160 - 1TET H1 26 3.329 1.105 2.201 - 1TET H2 27 3.375 1.232 2.400 - 1TET H3 28 3.806 1.403 2.759 - 1TET H4 29 3.554 1.766 2.795 - 1TET H5 30 3.655 1.804 2.664 - 1TET H6 31 3.722 1.821 2.831 - 1TET H7 32 3.492 1.643 2.595 - 1TET H8 33 3.452 1.473 2.426 - 1TET H9 34 3.975 1.328 2.599 - 1TET H10 35 4.146 1.149 2.599 - 1TET H11 36 4.074 0.911 2.602 - 1TET H12 37 3.655 1.050 2.572 - 1TET H13 38 3.901 0.756 2.557 - 1TET H14 39 3.623 0.752 2.546 - 1TET H15 40 3.702 0.848 2.765 - 1TET H16 41 3.861 0.783 2.806 - 1TET H17 42 3.750 0.674 2.730 - 1TET H18 43 3.790 1.272 2.300 - 1TET H19 44 3.752 1.146 2.100 - 2TET C23 45 3.709 0.781 2.368 - 2TET O3 46 3.816 0.805 2.309 - 2TET C24 47 3.588 0.752 2.291 - 2TET C25 48 3.459 0.802 2.326 - 2TET C26 49 3.346 0.782 2.244 - 2TET C27 50 3.352 0.713 2.123 - 2TET C28 51 3.223 0.706 2.039 - 2TET C29 52 3.100 0.654 2.090 - 2TET C30 53 2.983 0.663 2.017 - 2TET C31 54 2.992 0.719 1.883 - 2TET O4 55 2.870 0.731 1.823 - 2TET C32 56 2.873 0.763 1.685 - 2TET C33 57 3.116 0.761 1.826 - 2TET C34 58 3.225 0.750 1.904 - 2TET C35 59 3.084 0.603 2.226 - 2TET C36 60 2.976 0.642 2.306 - 2TET C37 61 2.963 0.590 2.433 - 2TET C38 62 3.053 0.499 2.482 - 2TET C39 63 3.159 0.458 2.404 - 2TET C40 64 3.181 0.517 2.278 - 2TET C41 65 3.264 0.362 2.465 - 2TET N2 66 3.392 0.364 2.400 - 2TET C42 67 3.202 0.223 2.463 - 2TET C43 68 3.481 0.669 2.082 - 2TET C44 69 3.590 0.690 2.166 - 2TET H20 70 3.447 0.851 2.422 - 2TET H21 71 3.248 0.819 2.273 - 2TET H22 72 2.887 0.624 2.049 - 2TET H23 73 2.775 0.749 1.637 - 2TET H24 74 2.946 0.696 1.637 - 2TET H25 75 2.906 0.866 1.668 - 2TET H26 76 3.131 0.804 1.728 - 2TET H27 77 3.311 0.805 1.865 - 2TET H28 78 2.912 0.725 2.274 - 2TET H29 79 2.877 0.625 2.488 - 2TET H30 80 3.032 0.455 2.579 - 2TET H31 81 3.265 0.489 2.217 - 2TET H32 82 3.280 0.384 2.571 - 2TET H33 83 3.412 0.286 2.338 - 2TET H34 84 3.264 0.160 2.527 - 2TET H35 85 3.201 0.181 2.362 - 2TET H36 86 3.102 0.234 2.504 - 2TET H37 87 3.486 0.617 1.986 - 2TET H38 88 3.687 0.655 2.131 - 3TET C45 89 3.501 0.431 2.445 - 3TET O5 90 3.492 0.511 2.534 - 3TET C46 91 3.631 0.416 2.368 - 3TET C47 92 3.752 0.443 2.432 - 3TET C48 93 3.871 0.453 2.359 - 3TET C49 94 3.876 0.407 2.228 - 3TET C50 95 4.007 0.396 2.160 - 3TET C51 96 4.035 0.282 2.079 - 3TET C52 97 4.161 0.281 2.016 - 3TET C53 98 4.255 0.382 2.025 - 3TET O6 99 4.370 0.368 1.944 - 3TET C54 100 4.463 0.481 1.957 - 3TET C55 101 4.225 0.495 2.108 - 3TET C56 102 4.109 0.498 2.176 - 3TET C57 103 3.953 0.168 2.056 - 3TET C58 104 3.925 0.128 1.926 - 3TET C59 105 3.860 0.007 1.905 - 3TET C60 106 3.809 -0.069 2.010 - 3TET C61 107 3.843 -0.041 2.143 - 3TET C62 108 3.908 0.080 2.158 - 3TET C63 109 3.805 -0.130 2.261 - 3TET N3 110 3.796 -0.049 2.387 - 3TET C64 111 3.913 -0.234 2.281 - 3TET C65 112 3.758 0.373 2.167 - 3TET C66 113 3.637 0.377 2.232 - 3TET H39 114 3.752 0.460 2.540 - 3TET H40 115 3.966 0.475 2.406 - 3TET H41 116 4.182 0.197 1.951 - 3TET H42 117 4.407 0.571 1.929 - 3TET H43 118 4.547 0.466 1.889 - 3TET H44 119 4.503 0.484 2.058 - 3TET H45 120 4.292 0.578 2.126 - 3TET H46 121 4.096 0.583 2.240 - 3TET H47 122 3.955 0.184 1.838 - 3TET H48 123 3.847 -0.018 1.800 - 3TET H49 124 3.755 -0.160 1.986 - 3TET H50 125 3.925 0.109 2.261 - 3TET H51 126 3.706 -0.171 2.242 - 3TET H52 127 3.867 -0.070 2.458 - 3TET H53 128 3.928 -0.273 2.180 - 3TET H54 129 3.882 -0.317 2.345 - 3TET H55 130 4.000 -0.188 2.331 - 3TET H56 131 3.762 0.347 2.061 - 3TET H57 132 3.538 0.366 2.189 - 4TET C67 133 3.698 0.039 2.423 - 4TET O7 134 3.601 0.056 2.352 - 4TET C68 135 3.711 0.113 2.546 - 4TET C69 136 3.592 0.171 2.603 - 4TET C70 137 3.598 0.257 2.714 - 4TET C71 138 3.720 0.287 2.772 - 4TET C72 139 3.729 0.372 2.888 - 4TET C73 140 3.813 0.349 3.001 - 4TET C74 141 3.816 0.444 3.106 - 4TET C75 142 3.737 0.566 3.105 - 4TET O8 143 3.731 0.674 3.191 - 4TET C76 144 3.808 0.670 3.309 - 4TET C77 145 3.655 0.586 2.996 - 4TET C78 146 3.646 0.483 2.898 - 4TET C79 147 3.908 0.233 3.021 - 4TET C80 148 4.038 0.249 3.065 - 4TET C81 149 4.121 0.134 3.086 - 4TET C82 150 4.072 0.010 3.062 - 4TET C83 151 3.944 -0.012 3.012 - 4TET C84 152 3.865 0.103 2.993 - 4TET C85 153 3.897 -0.147 2.979 - 4TET N4 154 3.880 -0.144 2.829 - 4TET C86 155 3.760 -0.176 3.038 - 4TET C87 156 3.835 0.231 2.713 - 4TET C88 157 3.836 0.146 2.602 - 4TET H58 158 3.498 0.153 2.553 - 4TET H59 159 3.505 0.302 2.751 - 4TET H60 160 3.883 0.429 3.192 - 4TET H61 161 3.778 0.758 3.366 - 4TET H62 162 3.916 0.670 3.288 - 4TET H63 163 3.778 0.588 3.374 - 4TET H64 164 3.601 0.680 2.993 - 4TET H65 165 3.575 0.510 2.820 - 4TET H66 166 4.089 0.344 3.078 - 4TET H67 167 4.223 0.155 3.115 - 4TET H68 168 4.132 -0.079 3.077 - 4TET H69 169 3.762 0.090 2.959 - 4TET H70 170 3.962 -0.231 3.004 - 4TET H71 171 3.802 -0.092 2.788 - 4TET H72 172 3.743 -0.284 3.041 - 4TET H73 173 3.682 -0.124 2.981 - 4TET H74 174 3.741 -0.136 3.138 - 4TET H75 175 3.932 0.246 2.761 - 4TET H76 176 3.926 0.107 2.555 - 5CAP C89 177 3.600 0.946 1.797 - 5CAP O9 178 3.623 1.012 1.922 - 5CAP H77 179 3.549 1.017 1.731 - 5CAP H78 180 3.543 0.854 1.811 - 5CAP H79 181 3.692 0.913 1.749 - 6CAP C90 182 4.276 -0.079 2.683 - 6CAP C91 183 4.224 -0.222 2.714 - 6CAP C92 184 4.329 -0.295 2.794 - 6CAP C93 185 4.195 -0.297 2.583 - 6CAP O10 186 4.102 -0.217 2.789 - 6CAP C94 187 3.988 -0.153 2.744 - 6CAP O11 188 3.956 -0.134 2.624 - 6CAP H80 189 4.276 -0.022 2.776 - 6CAP H81 190 4.208 -0.026 2.615 - 6CAP H82 191 4.378 -0.077 2.645 - 6CAP H83 192 4.304 -0.395 2.831 - 6CAP H84 193 4.364 -0.239 2.881 - 6CAP H85 194 4.414 -0.312 2.727 - 6CAP H86 195 4.282 -0.334 2.529 - 6CAP H87 196 4.137 -0.386 2.609 - 6CAP H88 197 4.139 -0.232 2.514 - 4.33551 4.33551 4.33551 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216000.0 - 197 - 1TET C1 1 3.569 1.051 2.092 - 1TET O1 2 3.451 1.058 2.047 - 1TET C2 3 3.597 1.108 2.225 - 1TET C3 4 3.495 1.111 2.325 - 1TET C4 5 3.519 1.175 2.445 - 1TET C5 6 3.641 1.241 2.469 - 1TET C6 7 3.652 1.314 2.594 - 1TET C7 8 3.759 1.293 2.688 - 1TET C8 9 3.760 1.370 2.813 - 1TET C9 10 3.654 1.457 2.845 - 1TET O2 11 3.671 1.529 2.966 - 1TET C10 12 3.582 1.640 2.981 - 1TET C11 13 3.552 1.469 2.748 - 1TET C12 14 3.552 1.409 2.623 - 1TET C13 15 3.859 1.188 2.669 - 1TET C14 16 3.991 1.218 2.698 - 1TET C15 17 4.094 1.129 2.672 - 1TET C16 18 4.068 1.002 2.621 - 1TET C17 19 3.930 0.967 2.587 - 1TET C18 20 3.832 1.060 2.612 - 1TET C19 21 3.896 0.831 2.542 - 1TET N1 22 3.775 0.825 2.457 - 1TET C20 23 3.868 0.741 2.664 - 1TET C21 24 3.741 1.237 2.369 - 1TET C22 25 3.723 1.173 2.250 - 1TET H1 26 3.400 1.067 2.296 - 1TET H2 27 3.442 1.180 2.520 - 1TET H3 28 3.837 1.354 2.887 - 1TET H4 29 3.480 1.604 2.970 - 1TET H5 30 3.599 1.716 2.904 - 1TET H6 31 3.599 1.684 3.080 - 1TET H7 32 3.467 1.531 2.772 - 1TET H8 33 3.470 1.426 2.553 - 1TET H9 34 4.012 1.319 2.731 - 1TET H10 35 4.198 1.158 2.688 - 1TET H11 36 4.145 0.927 2.605 - 1TET H12 37 3.728 1.034 2.599 - 1TET H13 38 3.981 0.796 2.481 - 1TET H14 39 3.684 0.833 2.502 - 1TET H15 40 3.951 0.732 2.735 - 1TET H16 41 3.867 0.637 2.629 - 1TET H17 42 3.772 0.769 2.709 - 1TET H18 43 3.834 1.286 2.396 - 1TET H19 44 3.803 1.166 2.177 - 2TET C23 45 3.772 0.767 2.329 - 2TET O3 46 3.877 0.732 2.279 - 2TET C24 47 3.648 0.741 2.260 - 2TET C25 48 3.530 0.803 2.302 - 2TET C26 49 3.412 0.789 2.232 - 2TET C27 50 3.413 0.706 2.115 - 2TET C28 51 3.288 0.692 2.028 - 2TET C29 52 3.158 0.665 2.077 - 2TET C30 53 3.046 0.662 1.995 - 2TET C31 54 3.062 0.677 1.853 - 2TET O4 55 2.949 0.672 1.784 - 2TET C32 56 2.946 0.740 1.657 - 2TET C33 57 3.191 0.696 1.804 - 2TET C34 58 3.303 0.704 1.891 - 2TET C35 59 3.127 0.636 2.222 - 2TET C36 60 3.029 0.706 2.293 - 2TET C37 61 3.006 0.670 2.426 - 2TET C38 62 3.074 0.572 2.488 - 2TET C39 63 3.172 0.499 2.423 - 2TET C40 64 3.196 0.534 2.291 - 2TET C41 65 3.247 0.383 2.487 - 2TET N2 66 3.368 0.352 2.421 - 2TET C42 67 3.163 0.259 2.493 - 2TET C43 68 3.531 0.640 2.076 - 2TET C44 69 3.648 0.655 2.148 - 2TET H20 70 3.523 0.863 2.391 - 2TET H21 71 3.321 0.840 2.262 - 2TET H22 72 2.944 0.641 2.027 - 2TET H23 73 2.986 0.842 1.664 - 2TET H24 74 2.844 0.749 1.618 - 2TET H25 75 3.007 0.686 1.584 - 2TET H26 76 3.205 0.708 1.698 - 2TET H27 77 3.401 0.733 1.858 - 2TET H28 78 2.968 0.788 2.256 - 2TET H29 79 2.928 0.725 2.477 - 2TET H30 80 3.053 0.549 2.593 - 2TET H31 81 3.273 0.486 2.231 - 2TET H32 82 3.272 0.416 2.588 - 2TET H33 83 3.366 0.274 2.357 - 2TET H34 84 3.065 0.285 2.532 - 2TET H35 85 3.210 0.179 2.553 - 2TET H36 86 3.142 0.220 2.393 - 2TET H37 87 3.532 0.586 1.982 - 2TET H38 88 3.743 0.618 2.108 - 3TET C45 89 3.490 0.422 2.440 - 3TET O5 90 3.496 0.522 2.514 - 3TET C46 91 3.614 0.382 2.360 - 3TET C47 92 3.742 0.430 2.399 - 3TET C48 93 3.856 0.416 2.322 - 3TET C49 94 3.850 0.341 2.200 - 3TET C50 95 3.968 0.336 2.114 - 3TET C51 96 4.010 0.223 2.034 - 3TET C52 97 4.118 0.232 1.949 - 3TET C53 98 4.190 0.351 1.942 - 3TET O6 99 4.299 0.345 1.855 - 3TET C54 100 4.386 0.463 1.844 - 3TET C55 101 4.144 0.469 2.010 - 3TET C56 102 4.032 0.462 2.095 - 3TET C57 103 3.929 0.096 2.039 - 3TET C58 104 3.875 0.038 1.918 - 3TET C59 105 3.793 -0.072 1.929 - 3TET C60 106 3.770 -0.136 2.048 - 3TET C61 107 3.827 -0.093 2.166 - 3TET C62 108 3.903 0.025 2.157 - 3TET C63 109 3.815 -0.179 2.291 - 3TET N3 110 3.803 -0.091 2.407 - 3TET C64 111 3.927 -0.280 2.302 - 3TET C65 112 3.724 0.294 2.164 - 3TET C66 113 3.606 0.313 2.244 - 3TET H39 114 3.755 0.489 2.489 - 3TET H40 115 3.949 0.457 2.357 - 3TET H41 116 4.149 0.142 1.896 - 3TET H42 117 4.480 0.440 1.796 - 3TET H43 118 4.410 0.502 1.944 - 3TET H44 119 4.333 0.538 1.785 - 3TET H45 120 4.200 0.563 2.004 - 3TET H46 121 3.989 0.544 2.150 - 3TET H47 122 3.894 0.091 1.826 - 3TET H48 123 3.760 -0.125 1.841 - 3TET H49 124 3.701 -0.220 2.052 - 3TET H50 125 3.942 0.064 2.251 - 3TET H51 126 3.728 -0.243 2.277 - 3TET H52 127 3.885 -0.088 2.467 - 3TET H53 128 3.933 -0.345 2.214 - 3TET H54 129 3.914 -0.349 2.386 - 3TET H55 130 4.023 -0.228 2.305 - 3TET H56 131 3.711 0.240 2.070 - 3TET H57 132 3.510 0.287 2.200 - 4TET C67 133 3.679 -0.050 2.461 - 4TET O7 134 3.572 -0.089 2.417 - 4TET C68 135 3.674 0.057 2.564 - 4TET C69 136 3.552 0.085 2.628 - 4TET C70 137 3.541 0.199 2.717 - 4TET C71 138 3.651 0.275 2.748 - 4TET C72 139 3.637 0.378 2.853 - 4TET C73 140 3.739 0.408 2.948 - 4TET C74 141 3.720 0.520 3.032 - 4TET C75 142 3.611 0.600 3.026 - 4TET O8 143 3.598 0.708 3.102 - 4TET C76 144 3.473 0.775 3.116 - 4TET C77 145 3.512 0.561 2.937 - 4TET C78 146 3.530 0.454 2.849 - 4TET C79 147 3.863 0.329 2.967 - 4TET C80 148 3.991 0.389 2.964 - 4TET C81 149 4.106 0.317 2.983 - 4TET C82 150 4.100 0.180 2.988 - 4TET C83 151 3.977 0.116 2.985 - 4TET C84 152 3.859 0.190 2.975 - 4TET C85 153 3.963 -0.035 2.968 - 4TET N4 154 3.925 -0.064 2.832 - 4TET C86 155 3.848 -0.104 3.046 - 4TET C87 156 3.768 0.251 2.681 - 4TET C88 157 3.781 0.146 2.586 - 4TET H58 158 3.467 0.020 2.612 - 4TET H59 159 3.447 0.209 2.770 - 4TET H60 160 3.791 0.544 3.110 - 4TET H61 161 3.464 0.834 3.207 - 4TET H62 162 3.393 0.699 3.126 - 4TET H63 163 3.458 0.833 3.024 - 4TET H64 164 3.422 0.620 2.927 - 4TET H65 165 3.459 0.435 2.769 - 4TET H66 166 3.993 0.496 2.947 - 4TET H67 167 4.202 0.369 2.986 - 4TET H68 168 4.194 0.125 2.984 - 4TET H69 169 3.758 0.151 2.968 - 4TET H70 170 4.057 -0.089 2.988 - 4TET H71 171 3.839 -0.018 2.803 - 4TET H72 172 3.750 -0.072 3.013 - 4TET H73 173 3.867 -0.079 3.152 - 4TET H74 174 3.855 -0.214 3.040 - 4TET H75 175 3.856 0.312 2.701 - 4TET H76 176 3.870 0.139 2.524 - 5CAP C89 177 3.664 0.967 1.894 - 5CAP O9 178 3.679 1.000 2.029 - 5CAP H77 179 3.763 0.974 1.849 - 5CAP H78 180 3.601 1.038 1.839 - 5CAP H79 181 3.621 0.868 1.875 - 6CAP C90 182 4.263 -0.098 2.534 - 6CAP C91 183 4.241 -0.142 2.683 - 6CAP C92 184 4.389 -0.132 2.750 - 6CAP C93 185 4.200 -0.289 2.680 - 6CAP O10 186 4.156 -0.061 2.767 - 6CAP C94 187 4.028 -0.063 2.734 - 6CAP O11 188 3.973 -0.077 2.627 - 6CAP H80 189 4.306 0.003 2.541 - 6CAP H81 190 4.171 -0.099 2.477 - 6CAP H82 191 4.333 -0.169 2.490 - 6CAP H83 192 4.384 -0.149 2.858 - 6CAP H84 193 4.433 -0.034 2.732 - 6CAP H85 194 4.454 -0.210 2.708 - 6CAP H86 195 4.100 -0.304 2.639 - 6CAP H87 196 4.273 -0.346 2.622 - 6CAP H88 197 4.210 -0.329 2.782 - 4.32617 4.32617 4.32617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 217400.0 - 197 - 1TET C1 1 3.787 1.006 2.031 - 1TET O1 2 3.685 0.961 1.972 - 1TET C2 3 3.762 1.073 2.161 - 1TET C3 4 3.630 1.105 2.189 - 1TET C4 5 3.599 1.188 2.299 - 1TET C5 6 3.702 1.234 2.382 - 1TET C6 7 3.671 1.316 2.500 - 1TET C7 8 3.719 1.294 2.632 - 1TET C8 9 3.686 1.386 2.733 - 1TET C9 10 3.611 1.493 2.701 - 1TET O2 11 3.577 1.582 2.801 - 1TET C10 12 3.490 1.693 2.773 - 1TET C11 13 3.555 1.513 2.572 - 1TET C12 14 3.584 1.420 2.470 - 1TET C13 15 3.805 1.177 2.665 - 1TET C14 16 3.928 1.198 2.732 - 1TET C15 17 4.015 1.091 2.756 - 1TET C16 18 3.988 0.960 2.716 - 1TET C17 19 3.862 0.934 2.652 - 1TET C18 20 3.774 1.044 2.628 - 1TET C19 21 3.821 0.790 2.624 - 1TET N1 22 3.707 0.778 2.528 - 1TET C20 23 3.781 0.712 2.744 - 1TET C21 24 3.836 1.198 2.351 - 1TET C22 25 3.868 1.120 2.239 - 1TET H1 26 3.554 1.068 2.120 - 1TET H2 27 3.494 1.209 2.318 - 1TET H3 28 3.728 1.370 2.831 - 1TET H4 29 3.392 1.661 2.738 - 1TET H5 30 3.538 1.761 2.702 - 1TET H6 31 3.469 1.747 2.865 - 1TET H7 32 3.487 1.594 2.548 - 1TET H8 33 3.527 1.434 2.379 - 1TET H9 34 3.954 1.301 2.753 - 1TET H10 35 4.111 1.103 2.808 - 1TET H11 36 4.058 0.878 2.725 - 1TET H12 37 3.681 1.020 2.578 - 1TET H13 38 3.912 0.740 2.589 - 1TET H14 39 3.617 0.743 2.561 - 1TET H15 40 3.694 0.753 2.797 - 1TET H16 41 3.863 0.706 2.817 - 1TET H17 42 3.760 0.608 2.721 - 1TET H18 43 3.922 1.226 2.412 - 1TET H19 44 3.972 1.094 2.222 - 2TET C23 45 3.725 0.784 2.392 - 2TET O3 46 3.841 0.772 2.355 - 2TET C24 47 3.614 0.771 2.303 - 2TET C25 48 3.490 0.819 2.340 - 2TET C26 49 3.377 0.800 2.254 - 2TET C27 50 3.396 0.736 2.128 - 2TET C28 51 3.277 0.733 2.038 - 2TET C29 52 3.150 0.677 2.067 - 2TET C30 53 3.054 0.670 1.965 - 2TET C31 54 3.077 0.729 1.839 - 2TET O4 55 2.980 0.726 1.748 - 2TET C32 56 2.978 0.604 1.672 - 2TET C33 57 3.202 0.773 1.810 - 2TET C34 58 3.298 0.778 1.913 - 2TET C35 59 3.115 0.618 2.203 - 2TET C36 60 2.993 0.645 2.266 - 2TET C37 61 2.959 0.583 2.386 - 2TET C38 62 3.046 0.485 2.445 - 2TET C39 63 3.161 0.453 2.380 - 2TET C40 64 3.204 0.524 2.266 - 2TET C41 65 3.245 0.346 2.450 - 2TET N2 66 3.383 0.343 2.389 - 2TET C42 67 3.198 0.205 2.435 - 2TET C43 68 3.519 0.681 2.098 - 2TET C44 69 3.625 0.702 2.185 - 2TET H20 70 3.477 0.877 2.431 - 2TET H21 71 3.279 0.840 2.274 - 2TET H22 72 2.961 0.618 1.986 - 2TET H23 73 2.962 0.631 1.567 - 2TET H24 74 2.889 0.548 1.701 - 2TET H25 75 3.074 0.551 1.682 - 2TET H26 76 3.220 0.820 1.713 - 2TET H27 77 3.394 0.822 1.890 - 2TET H28 78 2.925 0.721 2.227 - 2TET H29 79 2.860 0.605 2.425 - 2TET H30 80 3.018 0.434 2.535 - 2TET H31 81 3.299 0.510 2.218 - 2TET H32 82 3.255 0.369 2.556 - 2TET H33 83 3.403 0.270 2.320 - 2TET H34 84 3.098 0.194 2.477 - 2TET H35 85 3.263 0.143 2.495 - 2TET H36 86 3.197 0.172 2.330 - 2TET H37 87 3.530 0.635 2.000 - 2TET H38 88 3.725 0.665 2.165 - 3TET C45 89 3.486 0.430 2.412 - 3TET O5 90 3.477 0.510 2.506 - 3TET C46 91 3.607 0.420 2.336 - 3TET C47 92 3.736 0.448 2.390 - 3TET C48 93 3.846 0.431 2.310 - 3TET C49 94 3.838 0.392 2.178 - 3TET C50 95 3.955 0.392 2.090 - 3TET C51 96 3.986 0.279 2.006 - 3TET C52 97 4.092 0.289 1.916 - 3TET C53 98 4.169 0.402 1.899 - 3TET O6 99 4.263 0.397 1.801 - 3TET C54 100 4.365 0.498 1.801 - 3TET C55 101 4.140 0.512 1.985 - 3TET C56 102 4.041 0.505 2.086 - 3TET C57 103 3.916 0.156 2.025 - 3TET C58 104 3.875 0.082 1.914 - 3TET C59 105 3.831 -0.051 1.928 - 3TET C60 106 3.841 -0.117 2.054 - 3TET C61 107 3.884 -0.042 2.164 - 3TET C62 108 3.911 0.097 2.152 - 3TET C63 109 3.886 -0.109 2.303 - 3TET N3 110 3.849 -0.017 2.408 - 3TET C64 111 4.025 -0.165 2.340 - 3TET C65 112 3.712 0.361 2.128 - 3TET C66 113 3.592 0.374 2.204 - 3TET H39 114 3.739 0.476 2.494 - 3TET H40 115 3.941 0.467 2.347 - 3TET H41 116 4.108 0.202 1.852 - 3TET H42 117 4.452 0.464 1.743 - 3TET H43 118 4.404 0.519 1.900 - 3TET H44 119 4.331 0.593 1.759 - 3TET H45 120 4.193 0.607 1.977 - 3TET H46 121 4.022 0.596 2.143 - 3TET H47 122 3.878 0.123 1.814 - 3TET H48 123 3.807 -0.109 1.839 - 3TET H49 124 3.802 -0.217 2.067 - 3TET H50 125 3.938 0.159 2.237 - 3TET H51 126 3.818 -0.194 2.293 - 3TET H52 127 3.915 -0.011 2.486 - 3TET H53 128 4.057 -0.226 2.255 - 3TET H54 129 4.022 -0.237 2.422 - 3TET H55 130 4.102 -0.092 2.366 - 3TET H56 131 3.701 0.328 2.025 - 3TET H57 132 3.492 0.358 2.164 - 4TET C67 133 3.716 0.006 2.440 - 4TET O7 134 3.631 -0.052 2.379 - 4TET C68 135 3.683 0.112 2.543 - 4TET C69 136 3.550 0.125 2.588 - 4TET C70 137 3.517 0.213 2.689 - 4TET C71 138 3.614 0.301 2.749 - 4TET C72 139 3.594 0.396 2.864 - 4TET C73 140 3.663 0.387 2.988 - 4TET C74 141 3.620 0.472 3.092 - 4TET C75 142 3.517 0.568 3.085 - 4TET O8 143 3.460 0.650 3.180 - 4TET C76 144 3.518 0.645 3.310 - 4TET C77 145 3.451 0.567 2.957 - 4TET C78 146 3.491 0.483 2.852 - 4TET C79 147 3.779 0.292 3.021 - 4TET C80 148 3.896 0.332 3.089 - 4TET C81 149 4.002 0.246 3.121 - 4TET C82 150 4.000 0.117 3.071 - 4TET C83 151 3.886 0.074 3.001 - 4TET C84 152 3.777 0.161 2.978 - 4TET C85 153 3.896 -0.063 2.948 - 4TET N4 154 3.908 -0.051 2.804 - 4TET C86 155 3.778 -0.153 2.996 - 4TET C87 156 3.743 0.296 2.694 - 4TET C88 157 3.776 0.208 2.591 - 4TET H58 158 3.468 0.063 2.553 - 4TET H59 159 3.418 0.220 2.733 - 4TET H60 160 3.665 0.451 3.188 - 4TET H61 161 3.524 0.546 3.356 - 4TET H62 162 3.466 0.713 3.377 - 4TET H63 163 3.624 0.674 3.309 - 4TET H64 164 3.365 0.634 2.946 - 4TET H65 165 3.428 0.478 2.765 - 4TET H66 166 3.889 0.436 3.121 - 4TET H67 167 4.085 0.278 3.181 - 4TET H68 168 4.087 0.054 3.087 - 4TET H69 169 3.689 0.124 2.926 - 4TET H70 170 3.990 -0.105 2.986 - 4TET H71 171 3.831 -0.008 2.752 - 4TET H72 172 3.769 -0.153 3.105 - 4TET H73 173 3.789 -0.256 2.961 - 4TET H74 174 3.686 -0.110 2.953 - 4TET H75 175 3.818 0.364 2.734 - 4TET H76 176 3.877 0.203 2.551 - 5CAP C89 177 3.931 0.898 1.877 - 5CAP O9 178 3.913 0.990 1.992 - 5CAP H77 179 3.893 0.799 1.897 - 5CAP H78 180 4.039 0.896 1.857 - 5CAP H79 181 3.870 0.932 1.792 - 6CAP C90 182 4.337 -0.009 2.691 - 6CAP C91 183 4.271 -0.136 2.754 - 6CAP C92 184 4.359 -0.181 2.869 - 6CAP C93 185 4.258 -0.250 2.654 - 6CAP O10 186 4.145 -0.094 2.814 - 6CAP C94 187 4.033 -0.068 2.742 - 6CAP O11 188 4.034 -0.038 2.624 - 6CAP H80 189 4.444 -0.020 2.670 - 6CAP H81 190 4.324 0.077 2.757 - 6CAP H82 191 4.291 0.014 2.594 - 6CAP H83 192 4.310 -0.269 2.913 - 6CAP H84 193 4.368 -0.103 2.943 - 6CAP H85 194 4.462 -0.207 2.846 - 6CAP H86 195 4.206 -0.333 2.704 - 6CAP H87 196 4.200 -0.217 2.566 - 6CAP H88 197 4.352 -0.287 2.616 - 4.32516 4.32516 4.32516 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 223600.0 - 197 - 1TET C1 1 3.378 1.089 1.985 - 1TET O1 2 3.271 1.051 2.015 - 1TET C2 3 3.456 1.166 2.088 - 1TET C3 4 3.420 1.189 2.220 - 1TET C4 5 3.499 1.263 2.308 - 1TET C5 6 3.617 1.320 2.267 - 1TET C6 7 3.689 1.398 2.359 - 1TET C7 8 3.829 1.386 2.382 - 1TET C8 9 3.901 1.466 2.473 - 1TET C9 10 3.839 1.570 2.533 - 1TET O2 11 3.911 1.649 2.627 - 1TET C10 12 3.838 1.749 2.706 - 1TET C11 13 3.702 1.597 2.495 - 1TET C12 14 3.628 1.506 2.419 - 1TET C13 15 3.906 1.270 2.324 - 1TET C14 16 4.028 1.297 2.253 - 1TET C15 17 4.101 1.191 2.203 - 1TET C16 18 4.052 1.063 2.218 - 1TET C17 19 3.935 1.033 2.296 - 1TET C18 20 3.859 1.141 2.346 - 1TET C19 21 3.899 0.890 2.331 - 1TET N1 22 3.757 0.865 2.289 - 1TET C20 23 3.904 0.866 2.479 - 1TET C21 24 3.658 1.298 2.138 - 1TET C22 25 3.576 1.230 2.048 - 1TET H1 26 3.338 1.133 2.263 - 1TET H2 27 3.471 1.290 2.409 - 1TET H3 28 4.005 1.450 2.502 - 1TET H4 29 3.910 1.803 2.769 - 1TET H5 30 3.767 1.697 2.770 - 1TET H6 31 3.791 1.819 2.637 - 1TET H7 32 3.644 1.675 2.543 - 1TET H8 33 3.521 1.520 2.409 - 1TET H9 34 4.058 1.398 2.235 - 1TET H10 35 4.199 1.209 2.161 - 1TET H11 36 4.102 0.976 2.178 - 1TET H12 37 3.765 1.117 2.391 - 1TET H13 38 3.961 0.814 2.283 - 1TET H14 39 3.681 0.869 2.357 - 1TET H15 40 3.889 0.758 2.492 - 1TET H16 41 3.826 0.918 2.536 - 1TET H17 42 4.002 0.883 2.523 - 1TET H18 43 3.749 1.344 2.102 - 1TET H19 44 3.607 1.221 1.945 - 2TET C23 45 3.717 0.803 2.174 - 2TET O3 46 3.796 0.791 2.083 - 2TET C24 47 3.571 0.767 2.158 - 2TET C25 48 3.466 0.825 2.230 - 2TET C26 49 3.336 0.794 2.206 - 2TET C27 50 3.297 0.703 2.105 - 2TET C28 51 3.157 0.675 2.074 - 2TET C29 52 3.058 0.653 2.173 - 2TET C30 53 2.928 0.636 2.125 - 2TET C31 54 2.894 0.642 1.991 - 2TET O4 55 2.765 0.600 1.957 - 2TET C32 56 2.719 0.606 1.820 - 2TET C33 57 2.992 0.675 1.898 - 2TET C34 58 3.128 0.696 1.936 - 2TET C35 59 3.082 0.637 2.315 - 2TET C36 60 3.009 0.713 2.407 - 2TET C37 61 3.038 0.704 2.548 - 2TET C38 62 3.128 0.608 2.597 - 2TET C39 63 3.198 0.524 2.504 - 2TET C40 64 3.182 0.549 2.365 - 2TET C41 65 3.284 0.417 2.553 - 2TET N2 66 3.414 0.428 2.491 - 2TET C42 67 3.222 0.287 2.525 - 2TET C43 68 3.407 0.642 2.031 - 2TET C44 69 3.540 0.676 2.053 - 2TET H20 70 3.489 0.906 2.298 - 2TET H21 71 3.257 0.840 2.264 - 2TET H22 72 2.855 0.607 2.200 - 2TET H23 73 2.747 0.516 1.766 - 2TET H24 74 2.765 0.691 1.767 - 2TET H25 75 2.610 0.608 1.816 - 2TET H26 76 2.974 0.689 1.793 - 2TET H27 77 3.195 0.718 1.854 - 2TET H28 78 2.935 0.787 2.378 - 2TET H29 79 2.981 0.773 2.611 - 2TET H30 80 3.148 0.593 2.703 - 2TET H31 81 3.246 0.494 2.297 - 2TET H32 82 3.296 0.424 2.662 - 2TET H33 83 3.436 0.349 2.431 - 2TET H34 84 3.132 0.282 2.588 - 2TET H35 85 3.300 0.212 2.543 - 2TET H36 86 3.181 0.274 2.426 - 2TET H37 87 3.392 0.583 1.942 - 2TET H38 88 3.621 0.625 2.000 - 3TET C45 89 3.526 0.496 2.542 - 3TET O5 90 3.521 0.560 2.645 - 3TET C46 91 3.656 0.477 2.477 - 3TET C47 92 3.772 0.475 2.557 - 3TET C48 93 3.897 0.467 2.501 - 3TET C49 94 3.918 0.458 2.362 - 3TET C50 95 4.052 0.464 2.299 - 3TET C51 96 4.096 0.382 2.196 - 3TET C52 97 4.212 0.418 2.132 - 3TET C53 98 4.303 0.511 2.185 - 3TET O6 99 4.430 0.520 2.125 - 3TET C54 100 4.523 0.622 2.171 - 3TET C55 101 4.257 0.596 2.292 - 3TET C56 102 4.134 0.566 2.350 - 3TET C57 103 4.016 0.271 2.141 - 3TET C58 104 4.004 0.261 2.001 - 3TET C59 105 3.924 0.159 1.940 - 3TET C60 106 3.856 0.075 2.026 - 3TET C61 107 3.862 0.085 2.164 - 3TET C62 108 3.940 0.181 2.223 - 3TET C63 109 3.779 -0.012 2.247 - 3TET N3 110 3.777 0.015 2.389 - 3TET C64 111 3.854 -0.145 2.245 - 3TET C65 112 3.796 0.456 2.282 - 3TET C66 113 3.666 0.464 2.339 - 3TET H39 114 3.755 0.482 2.664 - 3TET H40 115 3.986 0.473 2.562 - 3TET H41 116 4.248 0.362 2.046 - 3TET H42 117 4.613 0.636 2.110 - 3TET H43 118 4.551 0.608 2.275 - 3TET H44 119 4.469 0.716 2.163 - 3TET H45 120 4.324 0.672 2.333 - 3TET H46 121 4.107 0.625 2.437 - 3TET H47 122 4.038 0.334 1.928 - 3TET H48 123 3.902 0.165 1.834 - 3TET H49 124 3.799 0.004 1.968 - 3TET H50 125 3.942 0.193 2.331 - 3TET H51 126 3.676 -0.024 2.209 - 3TET H52 127 3.851 -0.029 2.444 - 3TET H53 128 3.950 -0.145 2.297 - 3TET H54 129 3.885 -0.173 2.144 - 3TET H55 130 3.788 -0.220 2.289 - 3TET H56 131 3.809 0.449 2.174 - 3TET H57 132 3.577 0.466 2.278 - 4TET C67 133 3.680 0.090 2.454 - 4TET O7 134 3.580 0.124 2.391 - 4TET C68 135 3.694 0.117 2.598 - 4TET C69 136 3.580 0.154 2.674 - 4TET C70 137 3.595 0.190 2.812 - 4TET C71 138 3.718 0.184 2.882 - 4TET C72 139 3.736 0.223 3.020 - 4TET C73 140 3.817 0.152 3.113 - 4TET C74 141 3.823 0.206 3.247 - 4TET C75 142 3.743 0.317 3.289 - 4TET O8 143 3.759 0.354 3.423 - 4TET C76 144 3.650 0.426 3.487 - 4TET C77 145 3.664 0.385 3.197 - 4TET C78 146 3.658 0.333 3.066 - 4TET C79 147 3.889 0.025 3.085 - 4TET C80 148 4.020 0.009 3.139 - 4TET C81 149 4.083 -0.112 3.110 - 4TET C82 150 4.031 -0.212 3.029 - 4TET C83 151 3.908 -0.191 2.968 - 4TET C84 152 3.834 -0.076 2.998 - 4TET C85 153 3.862 -0.306 2.884 - 4TET N4 154 3.842 -0.252 2.755 - 4TET C86 155 3.726 -0.361 2.933 - 4TET C87 156 3.829 0.171 2.795 - 4TET C88 157 3.820 0.130 2.663 - 4TET H58 158 3.482 0.167 2.628 - 4TET H59 159 3.508 0.225 2.867 - 4TET H60 160 3.890 0.159 3.319 - 4TET H61 161 3.644 0.528 3.446 - 4TET H62 162 3.684 0.443 3.589 - 4TET H63 163 3.552 0.378 3.482 - 4TET H64 164 3.608 0.473 3.226 - 4TET H65 165 3.598 0.385 2.993 - 4TET H66 166 4.067 0.080 3.206 - 4TET H67 167 4.185 -0.129 3.145 - 4TET H68 168 4.087 -0.304 3.021 - 4TET H69 169 3.739 -0.055 2.949 - 4TET H70 170 3.930 -0.391 2.876 - 4TET H71 171 3.747 -0.225 2.733 - 4TET H72 172 3.744 -0.419 3.024 - 4TET H73 173 3.680 -0.422 2.855 - 4TET H74 174 3.661 -0.276 2.955 - 4TET H75 175 3.924 0.182 2.846 - 4TET H76 176 3.909 0.105 2.605 - 5CAP C89 177 3.374 0.961 1.782 - 5CAP O9 178 3.447 1.047 1.877 - 5CAP H77 179 3.352 0.860 1.815 - 5CAP H78 180 3.433 0.952 1.689 - 5CAP H79 181 3.279 1.010 1.760 - 6CAP C90 182 4.299 -0.305 2.694 - 6CAP C91 183 4.184 -0.226 2.639 - 6CAP C92 184 4.190 -0.248 2.483 - 6CAP C93 185 4.213 -0.085 2.681 - 6CAP O10 186 4.064 -0.282 2.696 - 6CAP C94 187 3.948 -0.225 2.672 - 6CAP O11 188 3.921 -0.148 2.579 - 6CAP H80 189 4.398 -0.282 2.652 - 6CAP H81 190 4.287 -0.412 2.673 - 6CAP H82 191 4.289 -0.297 2.803 - 6CAP H83 192 4.288 -0.241 2.436 - 6CAP H84 193 4.125 -0.174 2.436 - 6CAP H85 194 4.145 -0.345 2.461 - 6CAP H86 195 4.208 -0.082 2.790 - 6CAP H87 196 4.308 -0.050 2.640 - 6CAP H88 197 4.140 -0.012 2.644 - 4.32430 4.32430 4.32430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224000.0 - 197 - 1TET C1 1 3.554 1.033 1.968 - 1TET O1 2 3.442 1.045 1.909 - 1TET C2 3 3.586 1.104 2.094 - 1TET C3 4 3.482 1.155 2.170 - 1TET C4 5 3.505 1.228 2.287 - 1TET C5 6 3.638 1.257 2.330 - 1TET C6 7 3.651 1.346 2.447 - 1TET C7 8 3.749 1.324 2.547 - 1TET C8 9 3.772 1.423 2.645 - 1TET C9 10 3.689 1.532 2.659 - 1TET O2 11 3.710 1.616 2.766 - 1TET C10 12 3.618 1.729 2.790 - 1TET C11 13 3.587 1.550 2.569 - 1TET C12 14 3.565 1.458 2.460 - 1TET C13 15 3.833 1.201 2.552 - 1TET C14 16 3.967 1.202 2.590 - 1TET C15 17 4.040 1.080 2.616 - 1TET C16 18 3.977 0.957 2.622 - 1TET C17 19 3.843 0.950 2.582 - 1TET C18 20 3.771 1.069 2.555 - 1TET C19 21 3.777 0.817 2.580 - 1TET N1 22 3.668 0.802 2.482 - 1TET C20 23 3.725 0.770 2.715 - 1TET C21 24 3.748 1.200 2.260 - 1TET C22 25 3.721 1.125 2.143 - 1TET H1 26 3.379 1.137 2.142 - 1TET H2 27 3.419 1.252 2.349 - 1TET H3 28 3.845 1.411 2.725 - 1TET H4 29 3.628 1.765 2.892 - 1TET H5 30 3.515 1.692 2.784 - 1TET H6 31 3.627 1.810 2.716 - 1TET H7 32 3.508 1.624 2.577 - 1TET H8 33 3.481 1.483 2.395 - 1TET H9 34 4.014 1.300 2.593 - 1TET H10 35 4.146 1.097 2.634 - 1TET H11 36 4.025 0.863 2.651 - 1TET H12 37 3.665 1.063 2.532 - 1TET H13 38 3.854 0.749 2.542 - 1TET H14 39 3.574 0.797 2.521 - 1TET H15 40 3.697 0.664 2.705 - 1TET H16 41 3.642 0.833 2.748 - 1TET H17 42 3.799 0.773 2.794 - 1TET H18 43 3.848 1.226 2.290 - 1TET H19 44 3.808 1.079 2.096 - 2TET C23 45 3.680 0.793 2.345 - 2TET O3 46 3.792 0.811 2.299 - 2TET C24 47 3.565 0.772 2.257 - 2TET C25 48 3.434 0.822 2.296 - 2TET C26 49 3.322 0.804 2.214 - 2TET C27 50 3.336 0.731 2.098 - 2TET C28 51 3.214 0.708 2.024 - 2TET C29 52 3.086 0.675 2.075 - 2TET C30 53 2.974 0.671 1.996 - 2TET C31 54 2.978 0.693 1.858 - 2TET O4 55 2.856 0.687 1.792 - 2TET C32 56 2.869 0.685 1.652 - 2TET C33 57 3.106 0.715 1.803 - 2TET C34 58 3.218 0.724 1.880 - 2TET C35 59 3.068 0.630 2.216 - 2TET C36 60 2.953 0.672 2.294 - 2TET C37 61 2.938 0.624 2.422 - 2TET C38 62 3.029 0.532 2.469 - 2TET C39 63 3.143 0.493 2.404 - 2TET C40 64 3.162 0.543 2.276 - 2TET C41 65 3.239 0.398 2.481 - 2TET N2 66 3.373 0.399 2.412 - 2TET C42 67 3.189 0.253 2.487 - 2TET C43 68 3.464 0.692 2.054 - 2TET C44 69 3.578 0.711 2.133 - 2TET H20 70 3.423 0.876 2.389 - 2TET H21 71 3.233 0.843 2.260 - 2TET H22 72 2.874 0.657 2.038 - 2TET H23 73 2.770 0.702 1.607 - 2TET H24 74 2.918 0.596 1.610 - 2TET H25 75 2.931 0.767 1.615 - 2TET H26 76 3.130 0.723 1.697 - 2TET H27 77 3.313 0.738 1.829 - 2TET H28 78 2.891 0.747 2.247 - 2TET H29 79 2.862 0.668 2.486 - 2TET H30 80 3.023 0.501 2.574 - 2TET H31 81 3.247 0.525 2.211 - 2TET H32 82 3.252 0.440 2.581 - 2TET H33 83 3.383 0.365 2.317 - 2TET H34 84 3.146 0.216 2.393 - 2TET H35 85 3.116 0.233 2.566 - 2TET H36 86 3.271 0.182 2.499 - 2TET H37 87 3.486 0.657 1.954 - 2TET H38 88 3.679 0.694 2.093 - 3TET C45 89 3.491 0.447 2.463 - 3TET O5 90 3.487 0.509 2.569 - 3TET C46 91 3.619 0.448 2.390 - 3TET C47 92 3.742 0.478 2.458 - 3TET C48 93 3.864 0.465 2.400 - 3TET C49 94 3.873 0.430 2.263 - 3TET C50 95 4.002 0.438 2.188 - 3TET C51 96 4.050 0.326 2.105 - 3TET C52 97 4.174 0.342 2.033 - 3TET C53 98 4.254 0.456 2.056 - 3TET O6 99 4.380 0.452 1.993 - 3TET C54 100 4.473 0.554 2.030 - 3TET C55 101 4.197 0.565 2.121 - 3TET C56 102 4.077 0.555 2.191 - 3TET C57 103 3.981 0.200 2.084 - 3TET C58 104 3.969 0.154 1.949 - 3TET C59 105 3.899 0.033 1.926 - 3TET C60 106 3.848 -0.043 2.027 - 3TET C61 107 3.867 -0.011 2.160 - 3TET C62 108 3.932 0.116 2.189 - 3TET C63 109 3.807 -0.107 2.263 - 3TET N3 110 3.797 -0.043 2.394 - 3TET C64 111 3.899 -0.228 2.268 - 3TET C65 112 3.757 0.402 2.189 - 3TET C66 113 3.632 0.411 2.254 - 3TET H39 114 3.737 0.509 2.562 - 3TET H40 115 3.955 0.495 2.451 - 3TET H41 116 4.209 0.263 1.968 - 3TET H42 117 4.568 0.537 1.981 - 3TET H43 118 4.486 0.557 2.138 - 3TET H44 119 4.431 0.650 1.997 - 3TET H45 120 4.255 0.656 2.128 - 3TET H46 121 4.038 0.639 2.249 - 3TET H47 122 4.008 0.210 1.864 - 3TET H48 123 3.894 -0.014 1.827 - 3TET H49 124 3.797 -0.129 1.985 - 3TET H50 125 3.952 0.134 2.293 - 3TET H51 126 3.710 -0.146 2.229 - 3TET H52 127 3.870 -0.059 2.463 - 3TET H53 128 4.002 -0.195 2.276 - 3TET H54 129 3.892 -0.286 2.174 - 3TET H55 130 3.871 -0.294 2.350 - 3TET H56 131 3.764 0.382 2.082 - 3TET H57 132 3.547 0.377 2.197 - 4TET C67 133 3.691 0.030 2.434 - 4TET O7 134 3.587 0.027 2.373 - 4TET C68 135 3.700 0.100 2.566 - 4TET C69 136 3.587 0.154 2.632 - 4TET C70 137 3.602 0.226 2.752 - 4TET C71 138 3.731 0.242 2.805 - 4TET C72 139 3.750 0.336 2.923 - 4TET C73 140 3.834 0.313 3.036 - 4TET C74 141 3.835 0.413 3.139 - 4TET C75 142 3.769 0.537 3.128 - 4TET O8 143 3.799 0.636 3.222 - 4TET C76 144 3.707 0.746 3.224 - 4TET C77 145 3.694 0.553 3.011 - 4TET C78 146 3.680 0.454 2.917 - 4TET C79 147 3.925 0.197 3.060 - 4TET C80 148 4.060 0.213 3.103 - 4TET C81 149 4.143 0.105 3.109 - 4TET C82 150 4.101 -0.022 3.071 - 4TET C83 151 3.965 -0.044 3.040 - 4TET C84 152 3.878 0.067 3.041 - 4TET C85 153 3.915 -0.178 2.991 - 4TET N4 154 3.882 -0.168 2.851 - 4TET C86 155 3.794 -0.232 3.072 - 4TET C87 156 3.845 0.182 2.740 - 4TET C88 157 3.828 0.115 2.621 - 4TET H58 158 3.489 0.147 2.587 - 4TET H59 159 3.518 0.279 2.797 - 4TET H60 160 3.907 0.393 3.218 - 4TET H61 161 3.728 0.816 3.306 - 4TET H62 162 3.604 0.715 3.243 - 4TET H63 163 3.714 0.805 3.133 - 4TET H64 164 3.639 0.644 2.990 - 4TET H65 165 3.633 0.480 2.823 - 4TET H66 166 4.108 0.309 3.122 - 4TET H67 167 4.248 0.119 3.134 - 4TET H68 168 4.172 -0.104 3.062 - 4TET H69 169 3.772 0.054 3.019 - 4TET H70 170 3.994 -0.255 2.994 - 4TET H71 171 3.830 -0.083 2.830 - 4TET H72 172 3.793 -0.339 3.050 - 4TET H73 173 3.699 -0.186 3.039 - 4TET H74 174 3.812 -0.216 3.178 - 4TET H75 175 3.943 0.207 2.778 - 4TET H76 176 3.920 0.079 2.576 - 5CAP C89 177 3.620 0.894 1.799 - 5CAP O9 178 3.660 0.973 1.910 - 5CAP H77 179 3.543 0.824 1.829 - 5CAP H78 180 3.702 0.839 1.750 - 5CAP H79 181 3.578 0.955 1.719 - 6CAP C90 182 4.324 -0.287 2.776 - 6CAP C91 183 4.206 -0.236 2.693 - 6CAP C92 184 4.184 -0.328 2.575 - 6CAP C93 185 4.246 -0.092 2.651 - 6CAP O10 186 4.094 -0.241 2.790 - 6CAP C94 187 3.973 -0.191 2.751 - 6CAP O11 188 3.934 -0.157 2.640 - 6CAP H80 189 4.345 -0.227 2.866 - 6CAP H81 190 4.414 -0.284 2.712 - 6CAP H82 191 4.320 -0.391 2.807 - 6CAP H83 192 4.111 -0.289 2.504 - 6CAP H84 193 4.148 -0.426 2.609 - 6CAP H85 194 4.276 -0.345 2.518 - 6CAP H86 195 4.275 -0.032 2.738 - 6CAP H87 196 4.329 -0.092 2.580 - 6CAP H88 197 4.162 -0.045 2.599 - 4.31557 4.31557 4.31557 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226600.0 - 197 - 1TET C1 1 3.509 1.118 2.065 - 1TET O1 2 3.394 1.113 2.021 - 1TET C2 3 3.539 1.191 2.188 - 1TET C3 4 3.435 1.236 2.278 - 1TET C4 5 3.466 1.288 2.401 - 1TET C5 6 3.600 1.313 2.439 - 1TET C6 7 3.628 1.378 2.572 - 1TET C7 8 3.726 1.325 2.660 - 1TET C8 9 3.753 1.386 2.782 - 1TET C9 10 3.682 1.495 2.824 - 1TET O2 11 3.705 1.549 2.952 - 1TET C10 12 3.600 1.636 3.003 - 1TET C11 13 3.592 1.555 2.727 - 1TET C12 14 3.566 1.502 2.603 - 1TET C13 15 3.810 1.217 2.622 - 1TET C14 16 3.948 1.235 2.605 - 1TET C15 17 4.028 1.126 2.583 - 1TET C16 18 3.980 0.998 2.588 - 1TET C17 19 3.843 0.966 2.607 - 1TET C18 20 3.761 1.080 2.639 - 1TET C19 21 3.777 0.826 2.609 - 1TET N1 22 3.672 0.821 2.506 - 1TET C20 23 3.723 0.795 2.745 - 1TET C21 24 3.700 1.285 2.351 - 1TET C22 25 3.673 1.211 2.234 - 1TET H1 26 3.335 1.230 2.236 - 1TET H2 27 3.385 1.328 2.461 - 1TET H3 28 3.826 1.339 2.848 - 1TET H4 29 3.589 1.726 2.942 - 1TET H5 30 3.620 1.664 3.107 - 1TET H6 31 3.508 1.576 3.006 - 1TET H7 32 3.532 1.643 2.753 - 1TET H8 33 3.499 1.560 2.539 - 1TET H9 34 3.983 1.339 2.597 - 1TET H10 35 4.132 1.154 2.566 - 1TET H11 36 4.058 0.922 2.573 - 1TET H12 37 3.656 1.079 2.667 - 1TET H13 38 3.858 0.758 2.580 - 1TET H14 39 3.582 0.866 2.522 - 1TET H15 40 3.687 0.692 2.741 - 1TET H16 41 3.640 0.860 2.772 - 1TET H17 42 3.795 0.804 2.828 - 1TET H18 43 3.805 1.300 2.375 - 1TET H19 44 3.757 1.183 2.170 - 2TET C23 45 3.701 0.785 2.376 - 2TET O3 46 3.816 0.753 2.345 - 2TET C24 47 3.599 0.772 2.272 - 2TET C25 48 3.470 0.827 2.275 - 2TET C26 49 3.378 0.810 2.165 - 2TET C27 50 3.411 0.721 2.059 - 2TET C28 51 3.314 0.680 1.954 - 2TET C29 52 3.184 0.630 1.983 - 2TET C30 53 3.097 0.592 1.876 - 2TET C31 54 3.145 0.590 1.746 - 2TET O4 55 3.066 0.563 1.634 - 2TET C32 56 2.941 0.497 1.654 - 2TET C33 57 3.273 0.633 1.715 - 2TET C34 58 3.355 0.680 1.819 - 2TET C35 59 3.129 0.621 2.118 - 2TET C36 60 3.028 0.704 2.158 - 2TET C37 61 2.989 0.707 2.296 - 2TET C38 62 3.047 0.612 2.384 - 2TET C39 63 3.142 0.517 2.339 - 2TET C40 64 3.185 0.523 2.206 - 2TET C41 65 3.192 0.413 2.430 - 2TET N2 66 3.334 0.374 2.401 - 2TET C42 67 3.097 0.299 2.430 - 2TET C43 68 3.542 0.665 2.057 - 2TET C44 69 3.628 0.695 2.159 - 2TET H20 70 3.443 0.895 2.355 - 2TET H21 71 3.282 0.860 2.165 - 2TET H22 72 2.994 0.572 1.902 - 2TET H23 73 2.906 0.467 1.555 - 2TET H24 74 2.867 0.564 1.700 - 2TET H25 75 2.956 0.406 1.711 - 2TET H26 76 3.314 0.637 1.614 - 2TET H27 77 3.458 0.704 1.796 - 2TET H28 78 3.002 0.781 2.086 - 2TET H29 79 2.916 0.777 2.337 - 2TET H30 80 3.016 0.607 2.487 - 2TET H31 81 3.257 0.451 2.169 - 2TET H32 82 3.196 0.460 2.529 - 2TET H33 83 3.350 0.314 2.320 - 2TET H34 84 3.080 0.258 2.330 - 2TET H35 85 3.000 0.332 2.467 - 2TET H36 86 3.143 0.224 2.495 - 2TET H37 87 3.576 0.602 1.974 - 2TET H38 88 3.729 0.656 2.146 - 3TET C45 89 3.449 0.430 2.452 - 3TET O5 90 3.439 0.504 2.550 - 3TET C46 91 3.577 0.412 2.383 - 3TET C47 92 3.699 0.451 2.434 - 3TET C48 93 3.820 0.452 2.358 - 3TET C49 94 3.822 0.404 2.229 - 3TET C50 95 3.949 0.406 2.144 - 3TET C51 96 3.995 0.297 2.068 - 3TET C52 97 4.108 0.318 1.995 - 3TET C53 98 4.186 0.442 1.999 - 3TET O6 99 4.303 0.456 1.926 - 3TET C54 100 4.331 0.365 1.823 - 3TET C55 101 4.138 0.542 2.075 - 3TET C56 102 4.016 0.527 2.144 - 3TET C57 103 3.921 0.174 2.052 - 3TET C58 104 3.895 0.120 1.929 - 3TET C59 105 3.835 -0.003 1.915 - 3TET C60 106 3.801 -0.077 2.028 - 3TET C61 107 3.825 -0.026 2.153 - 3TET C62 108 3.890 0.099 2.170 - 3TET C63 109 3.760 -0.101 2.270 - 3TET N3 110 3.769 -0.030 2.391 - 3TET C64 111 3.826 -0.235 2.294 - 3TET C65 112 3.707 0.346 2.179 - 3TET C66 113 3.581 0.359 2.247 - 3TET H39 114 3.693 0.494 2.533 - 3TET H40 115 3.909 0.494 2.404 - 3TET H41 116 4.138 0.242 1.924 - 3TET H42 117 4.345 0.265 1.865 - 3TET H43 118 4.429 0.391 1.780 - 3TET H44 119 4.255 0.369 1.745 - 3TET H45 120 4.176 0.644 2.074 - 3TET H46 121 3.978 0.609 2.207 - 3TET H47 122 3.911 0.183 1.842 - 3TET H48 123 3.802 -0.040 1.820 - 3TET H49 124 3.749 -0.170 2.001 - 3TET H50 125 3.916 0.138 2.268 - 3TET H51 126 3.656 -0.119 2.241 - 3TET H52 127 3.854 -0.032 2.447 - 3TET H53 128 3.804 -0.277 2.393 - 3TET H54 129 3.935 -0.232 2.293 - 3TET H55 130 3.803 -0.308 2.216 - 3TET H56 131 3.703 0.306 2.078 - 3TET H57 132 3.489 0.331 2.196 - 4TET C67 133 3.660 0.024 2.462 - 4TET O7 134 3.546 0.005 2.415 - 4TET C68 135 3.691 0.112 2.579 - 4TET C69 136 3.591 0.159 2.654 - 4TET C70 137 3.616 0.241 2.766 - 4TET C71 138 3.747 0.276 2.795 - 4TET C72 139 3.779 0.371 2.908 - 4TET C73 140 3.880 0.357 3.001 - 4TET C74 141 3.906 0.460 3.093 - 4TET C75 142 3.830 0.579 3.096 - 4TET O8 143 3.842 0.686 3.175 - 4TET C76 144 3.948 0.678 3.276 - 4TET C77 145 3.729 0.589 3.003 - 4TET C78 146 3.692 0.480 2.918 - 4TET C79 147 3.956 0.230 3.010 - 4TET C80 148 4.098 0.240 3.032 - 4TET C81 149 4.181 0.128 3.049 - 4TET C82 150 4.121 0.006 3.048 - 4TET C83 151 3.982 -0.013 3.020 - 4TET C84 152 3.900 0.102 3.003 - 4TET C85 153 3.926 -0.153 2.997 - 4TET N4 154 3.886 -0.149 2.861 - 4TET C86 155 3.813 -0.187 3.087 - 4TET C87 156 3.847 0.234 2.711 - 4TET C88 157 3.817 0.154 2.603 - 4TET H58 158 3.489 0.136 2.628 - 4TET H59 159 3.537 0.279 2.830 - 4TET H60 160 3.977 0.442 3.173 - 4TET H61 161 4.044 0.668 3.224 - 4TET H62 162 3.946 0.595 3.347 - 4TET H63 163 3.943 0.766 3.340 - 4TET H64 164 3.669 0.680 2.995 - 4TET H65 165 3.610 0.487 2.846 - 4TET H66 166 4.139 0.341 3.037 - 4TET H67 167 4.286 0.144 3.064 - 4TET H68 168 4.176 -0.085 3.072 - 4TET H69 169 3.794 0.088 2.985 - 4TET H70 170 4.011 -0.222 3.003 - 4TET H71 171 3.810 -0.084 2.840 - 4TET H72 172 3.731 -0.121 3.060 - 4TET H73 173 3.835 -0.175 3.193 - 4TET H74 174 3.788 -0.291 3.063 - 4TET H75 175 3.950 0.261 2.732 - 4TET H76 176 3.902 0.132 2.539 - 5CAP C89 177 3.594 1.018 1.870 - 5CAP O9 178 3.618 1.074 1.999 - 5CAP H77 179 3.533 1.080 1.804 - 5CAP H78 180 3.542 0.922 1.883 - 5CAP H79 181 3.689 0.999 1.818 - 6CAP C90 182 4.328 -0.267 2.747 - 6CAP C91 183 4.201 -0.216 2.687 - 6CAP C92 184 4.202 -0.296 2.555 - 6CAP C93 185 4.213 -0.064 2.658 - 6CAP O10 186 4.094 -0.244 2.777 - 6CAP C94 187 3.969 -0.184 2.758 - 6CAP O11 188 3.915 -0.160 2.654 - 6CAP H80 189 4.355 -0.210 2.838 - 6CAP H81 190 4.414 -0.261 2.680 - 6CAP H82 191 4.319 -0.371 2.779 - 6CAP H83 192 4.123 -0.257 2.489 - 6CAP H84 193 4.187 -0.403 2.568 - 6CAP H85 194 4.295 -0.279 2.501 - 6CAP H86 195 4.124 -0.024 2.608 - 6CAP H87 196 4.215 -0.012 2.754 - 6CAP H88 197 4.292 -0.034 2.589 - 4.32088 4.32088 4.32088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 227000.0 - 197 - 1TET C1 1 3.561 1.067 2.058 - 1TET O1 2 3.452 1.058 2.004 - 1TET C2 3 3.574 1.125 2.193 - 1TET C3 4 3.465 1.159 2.277 - 1TET C4 5 3.480 1.210 2.402 - 1TET C5 6 3.611 1.224 2.458 - 1TET C6 7 3.623 1.274 2.595 - 1TET C7 8 3.725 1.238 2.692 - 1TET C8 9 3.731 1.295 2.816 - 1TET C9 10 3.646 1.408 2.846 - 1TET O2 11 3.673 1.471 2.965 - 1TET C10 12 3.578 1.574 3.011 - 1TET C11 13 3.548 1.446 2.754 - 1TET C12 14 3.536 1.374 2.637 - 1TET C13 15 3.828 1.129 2.667 - 1TET C14 16 3.967 1.162 2.672 - 1TET C15 17 4.064 1.069 2.633 - 1TET C16 18 4.023 0.937 2.590 - 1TET C17 19 3.885 0.902 2.586 - 1TET C18 20 3.787 0.995 2.625 - 1TET C19 21 3.847 0.759 2.550 - 1TET N1 22 3.741 0.747 2.460 - 1TET C20 23 3.806 0.686 2.675 - 1TET C21 24 3.720 1.198 2.378 - 1TET C22 25 3.704 1.148 2.250 - 1TET H1 26 3.363 1.151 2.238 - 1TET H2 27 3.391 1.234 2.460 - 1TET H3 28 3.801 1.262 2.892 - 1TET H4 29 3.580 1.661 2.944 - 1TET H5 30 3.584 1.608 3.114 - 1TET H6 31 3.479 1.531 2.995 - 1TET H7 32 3.482 1.530 2.773 - 1TET H8 33 3.461 1.421 2.573 - 1TET H9 34 3.992 1.266 2.693 - 1TET H10 35 4.167 1.103 2.641 - 1TET H11 36 4.105 0.867 2.574 - 1TET H12 37 3.683 0.964 2.618 - 1TET H13 38 3.937 0.706 2.514 - 1TET H14 39 3.653 0.708 2.492 - 1TET H15 40 3.711 0.728 2.709 - 1TET H16 41 3.881 0.689 2.755 - 1TET H17 42 3.789 0.579 2.657 - 1TET H18 43 3.818 1.208 2.423 - 1TET H19 44 3.797 1.126 2.198 - 2TET C23 45 3.743 0.767 2.326 - 2TET O3 46 3.855 0.775 2.273 - 2TET C24 47 3.624 0.755 2.245 - 2TET C25 48 3.500 0.791 2.304 - 2TET C26 49 3.383 0.784 2.228 - 2TET C27 50 3.376 0.740 2.098 - 2TET C28 51 3.245 0.745 2.028 - 2TET C29 52 3.118 0.708 2.085 - 2TET C30 53 3.002 0.729 2.007 - 2TET C31 54 3.007 0.774 1.877 - 2TET O4 55 2.886 0.789 1.814 - 2TET C32 56 2.894 0.807 1.674 - 2TET C33 57 3.131 0.806 1.824 - 2TET C34 58 3.245 0.789 1.895 - 2TET C35 59 3.097 0.643 2.217 - 2TET C36 60 3.002 0.684 2.304 - 2TET C37 61 2.989 0.631 2.436 - 2TET C38 62 3.083 0.529 2.473 - 2TET C39 63 3.181 0.487 2.384 - 2TET C40 64 3.186 0.538 2.256 - 2TET C41 65 3.287 0.387 2.437 - 2TET N2 66 3.404 0.377 2.352 - 2TET C42 67 3.229 0.252 2.456 - 2TET C43 68 3.498 0.696 2.048 - 2TET C44 69 3.621 0.702 2.115 - 2TET H20 70 3.496 0.827 2.406 - 2TET H21 71 3.301 0.829 2.283 - 2TET H22 72 2.901 0.719 2.046 - 2TET H23 73 2.952 0.725 1.629 - 2TET H24 74 2.930 0.909 1.653 - 2TET H25 75 2.792 0.795 1.634 - 2TET H26 76 3.142 0.842 1.722 - 2TET H27 77 3.343 0.816 1.855 - 2TET H28 78 2.930 0.760 2.276 - 2TET H29 79 2.914 0.662 2.508 - 2TET H30 80 3.080 0.489 2.574 - 2TET H31 81 3.263 0.508 2.186 - 2TET H32 82 3.311 0.417 2.539 - 2TET H33 83 3.400 0.313 2.273 - 2TET H34 84 3.186 0.221 2.361 - 2TET H35 85 3.145 0.265 2.524 - 2TET H36 86 3.301 0.176 2.486 - 2TET H37 87 3.496 0.649 1.949 - 2TET H38 88 3.713 0.670 2.066 - 3TET C45 89 3.528 0.434 2.384 - 3TET O5 90 3.535 0.494 2.493 - 3TET C46 91 3.651 0.409 2.302 - 3TET C47 92 3.781 0.411 2.364 - 3TET C48 93 3.894 0.380 2.283 - 3TET C49 94 3.884 0.342 2.149 - 3TET C50 95 4.004 0.333 2.061 - 3TET C51 96 4.022 0.204 2.001 - 3TET C52 97 4.129 0.198 1.912 - 3TET C53 98 4.217 0.301 1.877 - 3TET O6 99 4.323 0.268 1.792 - 3TET C54 100 4.390 0.367 1.716 - 3TET C55 101 4.197 0.426 1.942 - 3TET C56 102 4.088 0.443 2.032 - 3TET C57 103 3.937 0.083 2.021 - 3TET C58 104 3.880 0.014 1.914 - 3TET C59 105 3.794 -0.094 1.940 - 3TET C60 106 3.781 -0.152 2.066 - 3TET C61 107 3.852 -0.091 2.173 - 3TET C62 108 3.926 0.027 2.149 - 3TET C63 109 3.846 -0.152 2.312 - 3TET N3 110 3.826 -0.056 2.418 - 3TET C64 111 3.979 -0.218 2.341 - 3TET C65 112 3.755 0.342 2.100 - 3TET C66 113 3.636 0.370 2.171 - 3TET H39 114 3.779 0.444 2.468 - 3TET H40 115 3.992 0.396 2.325 - 3TET H41 116 4.150 0.104 1.863 - 3TET H42 117 4.407 0.339 1.611 - 3TET H43 118 4.490 0.374 1.760 - 3TET H44 119 4.344 0.466 1.712 - 3TET H45 120 4.265 0.506 1.917 - 3TET H46 121 4.068 0.540 2.077 - 3TET H47 122 3.885 0.048 1.811 - 3TET H48 123 3.735 -0.137 1.860 - 3TET H49 124 3.729 -0.247 2.080 - 3TET H50 125 3.985 0.073 2.227 - 3TET H51 126 3.766 -0.226 2.317 - 3TET H52 127 3.894 -0.052 2.495 - 3TET H53 128 3.997 -0.300 2.269 - 3TET H54 129 3.976 -0.275 2.434 - 3TET H55 130 4.066 -0.152 2.342 - 3TET H56 131 3.739 0.325 1.994 - 3TET H57 132 3.544 0.365 2.114 - 4TET C67 133 3.700 -0.009 2.449 - 4TET O7 134 3.602 -0.061 2.396 - 4TET C68 135 3.687 0.102 2.545 - 4TET C69 136 3.566 0.130 2.603 - 4TET C70 137 3.563 0.234 2.700 - 4TET C71 138 3.673 0.306 2.741 - 4TET C72 139 3.666 0.411 2.844 - 4TET C73 140 3.753 0.419 2.956 - 4TET C74 141 3.741 0.517 3.045 - 4TET C75 142 3.642 0.618 3.037 - 4TET O8 143 3.624 0.722 3.126 - 4TET C76 144 3.711 0.734 3.239 - 4TET C77 145 3.552 0.618 2.933 - 4TET C78 146 3.571 0.514 2.836 - 4TET C79 147 3.853 0.319 2.984 - 4TET C80 148 3.990 0.358 3.001 - 4TET C81 149 4.091 0.261 3.021 - 4TET C82 150 4.053 0.126 3.032 - 4TET C83 151 3.922 0.083 3.014 - 4TET C84 152 3.823 0.184 2.993 - 4TET C85 153 3.891 -0.062 3.003 - 4TET N4 154 3.881 -0.082 2.857 - 4TET C86 155 3.760 -0.101 3.074 - 4TET C87 156 3.794 0.267 2.685 - 4TET C88 157 3.808 0.165 2.590 - 4TET H58 158 3.474 0.083 2.568 - 4TET H59 159 3.463 0.261 2.732 - 4TET H60 160 3.812 0.527 3.126 - 4TET H61 161 3.696 0.829 3.290 - 4TET H62 162 3.817 0.727 3.212 - 4TET H63 163 3.691 0.645 3.300 - 4TET H64 164 3.472 0.689 2.920 - 4TET H65 165 3.507 0.527 2.748 - 4TET H66 166 4.031 0.458 2.994 - 4TET H67 167 4.189 0.301 3.041 - 4TET H68 168 4.134 0.057 3.046 - 4TET H69 169 3.729 0.150 2.951 - 4TET H70 170 3.969 -0.124 3.048 - 4TET H71 171 3.795 -0.045 2.817 - 4TET H72 172 3.768 -0.084 3.182 - 4TET H73 173 3.741 -0.207 3.054 - 4TET H74 174 3.676 -0.045 3.032 - 4TET H75 175 3.887 0.310 2.717 - 4TET H76 176 3.906 0.143 2.551 - 5CAP C89 177 3.674 0.989 1.864 - 5CAP O9 178 3.685 1.043 1.996 - 5CAP H77 179 3.621 1.059 1.799 - 5CAP H78 180 3.620 0.893 1.859 - 5CAP H79 181 3.772 0.968 1.820 - 6CAP C90 182 4.346 -0.133 2.857 - 6CAP C91 183 4.230 -0.099 2.764 - 6CAP C92 184 4.248 -0.200 2.649 - 6CAP C93 185 4.248 0.038 2.704 - 6CAP O10 186 4.116 -0.120 2.841 - 6CAP C94 187 3.994 -0.093 2.779 - 6CAP O11 188 3.971 -0.090 2.661 - 6CAP H80 189 4.344 -0.068 2.945 - 6CAP H81 190 4.442 -0.141 2.806 - 6CAP H82 191 4.327 -0.229 2.907 - 6CAP H83 192 4.344 -0.186 2.599 - 6CAP H84 193 4.171 -0.188 2.573 - 6CAP H85 194 4.250 -0.303 2.686 - 6CAP H86 195 4.214 0.116 2.774 - 6CAP H87 196 4.350 0.056 2.669 - 6CAP H88 197 4.189 0.042 2.613 - 4.31027 4.31027 4.31027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 227800.0 - 197 - 1TET C1 1 3.536 1.098 2.017 - 1TET O1 2 3.413 1.070 1.998 - 1TET C2 3 3.571 1.139 2.150 - 1TET C3 4 3.469 1.156 2.248 - 1TET C4 5 3.503 1.200 2.382 - 1TET C5 6 3.633 1.231 2.412 - 1TET C6 7 3.659 1.301 2.541 - 1TET C7 8 3.770 1.268 2.623 - 1TET C8 9 3.793 1.346 2.736 - 1TET C9 10 3.714 1.459 2.773 - 1TET O2 11 3.753 1.531 2.883 - 1TET C10 12 3.723 1.670 2.870 - 1TET C11 13 3.607 1.489 2.685 - 1TET C12 14 3.579 1.411 2.572 - 1TET C13 15 3.861 1.156 2.597 - 1TET C14 16 3.994 1.185 2.590 - 1TET C15 17 4.081 1.080 2.577 - 1TET C16 18 4.039 0.949 2.577 - 1TET C17 19 3.903 0.916 2.574 - 1TET C18 20 3.816 1.026 2.594 - 1TET C19 21 3.854 0.772 2.554 - 1TET N1 22 3.735 0.763 2.472 - 1TET C20 23 3.827 0.714 2.692 - 1TET C21 24 3.734 1.212 2.313 - 1TET C22 25 3.700 1.166 2.186 - 1TET H1 26 3.364 1.145 2.221 - 1TET H2 27 3.424 1.215 2.455 - 1TET H3 28 3.884 1.330 2.793 - 1TET H4 29 3.780 1.707 2.785 - 1TET H5 30 3.758 1.709 2.967 - 1TET H6 31 3.618 1.691 2.851 - 1TET H7 32 3.553 1.584 2.689 - 1TET H8 33 3.494 1.436 2.509 - 1TET H9 34 4.027 1.289 2.597 - 1TET H10 35 4.186 1.108 2.586 - 1TET H11 36 4.121 0.880 2.553 - 1TET H12 37 3.710 1.004 2.601 - 1TET H13 38 3.933 0.715 2.504 - 1TET H14 39 3.645 0.730 2.507 - 1TET H15 40 3.748 0.773 2.742 - 1TET H16 41 3.920 0.706 2.748 - 1TET H17 42 3.781 0.615 2.684 - 1TET H18 43 3.835 1.248 2.327 - 1TET H19 44 3.778 1.155 2.110 - 2TET C23 45 3.733 0.780 2.336 - 2TET O3 46 3.836 0.807 2.272 - 2TET C24 47 3.602 0.765 2.267 - 2TET C25 48 3.481 0.791 2.337 - 2TET C26 49 3.363 0.774 2.274 - 2TET C27 50 3.358 0.734 2.138 - 2TET C28 51 3.228 0.711 2.062 - 2TET C29 52 3.111 0.653 2.115 - 2TET C30 53 2.995 0.639 2.036 - 2TET C31 54 2.998 0.682 1.898 - 2TET O4 55 2.885 0.663 1.822 - 2TET C32 56 2.881 0.683 1.681 - 2TET C33 57 3.117 0.742 1.850 - 2TET C34 58 3.229 0.748 1.931 - 2TET C35 59 3.102 0.591 2.245 - 2TET C36 60 2.998 0.631 2.334 - 2TET C37 61 2.994 0.573 2.461 - 2TET C38 62 3.085 0.475 2.499 - 2TET C39 63 3.187 0.428 2.414 - 2TET C40 64 3.194 0.491 2.288 - 2TET C41 65 3.270 0.316 2.459 - 2TET N2 66 3.402 0.319 2.403 - 2TET C42 67 3.217 0.178 2.424 - 2TET C43 68 3.481 0.713 2.067 - 2TET C44 69 3.603 0.734 2.130 - 2TET H20 70 3.486 0.823 2.441 - 2TET H21 71 3.267 0.782 2.326 - 2TET H22 72 2.907 0.585 2.071 - 2TET H23 73 2.895 0.789 1.656 - 2TET H24 74 2.785 0.655 1.634 - 2TET H25 75 2.960 0.624 1.636 - 2TET H26 76 3.124 0.794 1.755 - 2TET H27 77 3.320 0.793 1.890 - 2TET H28 78 2.925 0.707 2.309 - 2TET H29 79 2.918 0.597 2.535 - 2TET H30 80 3.076 0.424 2.595 - 2TET H31 81 3.275 0.459 2.223 - 2TET H32 82 3.284 0.324 2.567 - 2TET H33 83 3.426 0.246 2.337 - 2TET H34 84 3.290 0.097 2.436 - 2TET H35 85 3.171 0.178 2.324 - 2TET H36 86 3.137 0.156 2.495 - 2TET H37 87 3.484 0.677 1.964 - 2TET H38 88 3.701 0.727 2.083 - 3TET C45 89 3.510 0.397 2.450 - 3TET O5 90 3.493 0.469 2.546 - 3TET C46 91 3.626 0.412 2.356 - 3TET C47 92 3.744 0.454 2.418 - 3TET C48 93 3.863 0.462 2.342 - 3TET C49 94 3.862 0.427 2.206 - 3TET C50 95 3.987 0.431 2.131 - 3TET C51 96 4.041 0.321 2.057 - 3TET C52 97 4.163 0.344 1.984 - 3TET C53 98 4.224 0.472 1.985 - 3TET O6 99 4.341 0.498 1.915 - 3TET C54 100 4.359 0.453 1.778 - 3TET C55 101 4.167 0.579 2.051 - 3TET C56 102 4.049 0.554 2.119 - 3TET C57 103 3.980 0.190 2.048 - 3TET C58 104 3.957 0.132 1.921 - 3TET C59 105 3.897 0.009 1.913 - 3TET C60 106 3.856 -0.062 2.031 - 3TET C61 107 3.875 -0.007 2.156 - 3TET C62 108 3.946 0.120 2.167 - 3TET C63 109 3.819 -0.082 2.278 - 3TET N3 110 3.815 0.007 2.396 - 3TET C64 111 3.913 -0.197 2.308 - 3TET C65 112 3.747 0.386 2.147 - 3TET C66 113 3.629 0.375 2.224 - 3TET H39 114 3.753 0.492 2.520 - 3TET H40 115 3.960 0.487 2.381 - 3TET H41 116 4.207 0.269 1.919 - 3TET H42 117 4.269 0.461 1.717 - 3TET H43 118 4.392 0.349 1.771 - 3TET H44 119 4.432 0.514 1.726 - 3TET H45 120 4.206 0.681 2.051 - 3TET H46 121 4.000 0.639 2.164 - 3TET H47 122 3.991 0.185 1.833 - 3TET H48 123 3.877 -0.032 1.814 - 3TET H49 124 3.820 -0.163 2.017 - 3TET H50 125 3.970 0.162 2.265 - 3TET H51 126 3.723 -0.123 2.247 - 3TET H52 127 3.885 -0.005 2.470 - 3TET H53 128 3.933 -0.258 2.220 - 3TET H54 129 3.869 -0.264 2.383 - 3TET H55 130 4.008 -0.157 2.345 - 3TET H56 131 3.732 0.359 2.043 - 3TET H57 132 3.543 0.331 2.172 - 4TET C67 133 3.697 0.056 2.447 - 4TET O7 134 3.587 0.042 2.391 - 4TET C68 135 3.705 0.129 2.576 - 4TET C69 136 3.586 0.147 2.650 - 4TET C70 137 3.582 0.230 2.762 - 4TET C71 138 3.695 0.298 2.802 - 4TET C72 139 3.689 0.390 2.922 - 4TET C73 140 3.777 0.377 3.033 - 4TET C74 141 3.782 0.474 3.130 - 4TET C75 142 3.709 0.594 3.114 - 4TET O8 143 3.719 0.690 3.212 - 4TET C76 144 3.640 0.811 3.211 - 4TET C77 145 3.623 0.605 2.998 - 4TET C78 146 3.619 0.507 2.904 - 4TET C79 147 3.871 0.262 3.044 - 4TET C80 148 3.997 0.274 3.102 - 4TET C81 149 4.088 0.163 3.114 - 4TET C82 150 4.043 0.040 3.057 - 4TET C83 151 3.911 0.020 3.014 - 4TET C84 152 3.828 0.127 3.011 - 4TET C85 153 3.865 -0.111 2.950 - 4TET N4 154 3.879 -0.092 2.807 - 4TET C86 155 3.724 -0.149 2.984 - 4TET C87 156 3.815 0.273 2.732 - 4TET C88 157 3.822 0.196 2.619 - 4TET H58 158 3.498 0.101 2.606 - 4TET H59 159 3.487 0.241 2.815 - 4TET H60 160 3.838 0.464 3.221 - 4TET H61 161 3.537 0.777 3.225 - 4TET H62 162 3.657 0.862 3.116 - 4TET H63 163 3.672 0.879 3.289 - 4TET H64 164 3.565 0.693 2.977 - 4TET H65 165 3.552 0.510 2.817 - 4TET H66 166 4.034 0.372 3.130 - 4TET H67 167 4.186 0.181 3.157 - 4TET H68 168 4.109 -0.047 3.058 - 4TET H69 169 3.724 0.114 2.982 - 4TET H70 170 3.926 -0.194 2.984 - 4TET H71 171 3.820 -0.021 2.764 - 4TET H72 172 3.659 -0.091 2.917 - 4TET H73 173 3.700 -0.131 3.088 - 4TET H74 174 3.702 -0.255 2.975 - 4TET H75 175 3.902 0.329 2.765 - 4TET H76 176 3.910 0.189 2.555 - 5CAP C89 177 3.597 1.003 1.809 - 5CAP O9 178 3.635 1.092 1.918 - 5CAP H77 179 3.512 1.039 1.749 - 5CAP H78 180 3.568 0.904 1.846 - 5CAP H79 181 3.677 0.988 1.738 - 6CAP C90 182 4.270 -0.355 2.776 - 6CAP C91 183 4.189 -0.235 2.707 - 6CAP C92 184 4.195 -0.267 2.555 - 6CAP C93 185 4.254 -0.098 2.738 - 6CAP O10 186 4.052 -0.234 2.754 - 6CAP C94 187 3.973 -0.134 2.720 - 6CAP O11 188 3.972 -0.078 2.612 - 6CAP H80 189 4.212 -0.446 2.760 - 6CAP H81 190 4.279 -0.325 2.880 - 6CAP H82 191 4.368 -0.372 2.730 - 6CAP H83 192 4.192 -0.170 2.504 - 6CAP H84 193 4.120 -0.341 2.522 - 6CAP H85 194 4.293 -0.306 2.526 - 6CAP H86 195 4.222 -0.066 2.838 - 6CAP H87 196 4.363 -0.103 2.741 - 6CAP H88 197 4.223 -0.025 2.663 - 4.33362 4.33362 4.33362 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228400.0 - 197 - 1TET C1 1 3.379 1.099 2.238 - 1TET O1 2 3.260 1.097 2.263 - 1TET C2 3 3.461 1.142 2.353 - 1TET C3 4 3.420 1.167 2.486 - 1TET C4 5 3.505 1.198 2.593 - 1TET C5 6 3.640 1.222 2.568 - 1TET C6 7 3.735 1.254 2.673 - 1TET C7 8 3.876 1.211 2.681 - 1TET C8 9 3.957 1.273 2.779 - 1TET C9 10 3.910 1.366 2.867 - 1TET O2 11 3.992 1.405 2.968 - 1TET C10 12 3.957 1.525 3.038 - 1TET C11 13 3.775 1.402 2.859 - 1TET C12 14 3.693 1.348 2.766 - 1TET C13 15 3.929 1.101 2.602 - 1TET C14 16 4.058 1.120 2.546 - 1TET C15 17 4.121 1.014 2.481 - 1TET C16 18 4.063 0.891 2.473 - 1TET C17 19 3.929 0.874 2.516 - 1TET C18 20 3.860 0.981 2.582 - 1TET C19 21 3.864 0.736 2.504 - 1TET N1 22 3.740 0.761 2.429 - 1TET C20 23 3.828 0.683 2.645 - 1TET C21 24 3.686 1.211 2.436 - 1TET C22 25 3.599 1.169 2.336 - 1TET H1 26 3.313 1.158 2.501 - 1TET H2 27 3.465 1.217 2.693 - 1TET H3 28 4.057 1.234 2.796 - 1TET H4 29 3.952 1.613 2.973 - 1TET H5 30 4.041 1.554 3.102 - 1TET H6 31 3.861 1.530 3.088 - 1TET H7 32 3.735 1.469 2.933 - 1TET H8 33 3.593 1.386 2.749 - 1TET H9 34 4.109 1.212 2.567 - 1TET H10 35 4.222 1.025 2.443 - 1TET H11 36 4.111 0.802 2.436 - 1TET H12 37 3.759 0.967 2.619 - 1TET H13 38 3.931 0.666 2.453 - 1TET H14 39 3.653 0.749 2.479 - 1TET H15 40 3.762 0.753 2.698 - 1TET H16 41 3.920 0.675 2.704 - 1TET H17 42 3.779 0.585 2.643 - 1TET H18 43 3.792 1.227 2.414 - 1TET H19 44 3.659 1.138 2.249 - 2TET C23 45 3.728 0.752 2.295 - 2TET O3 46 3.827 0.760 2.228 - 2TET C24 47 3.603 0.737 2.222 - 2TET C25 48 3.481 0.773 2.272 - 2TET C26 49 3.360 0.748 2.205 - 2TET C27 50 3.356 0.682 2.077 - 2TET C28 51 3.229 0.674 1.997 - 2TET C29 52 3.104 0.636 2.050 - 2TET C30 53 2.995 0.633 1.965 - 2TET C31 54 2.996 0.682 1.836 - 2TET O4 55 2.887 0.660 1.763 - 2TET C32 56 2.899 0.687 1.625 - 2TET C33 57 3.122 0.737 1.784 - 2TET C34 58 3.236 0.725 1.864 - 2TET C35 59 3.088 0.586 2.192 - 2TET C36 60 2.986 0.645 2.271 - 2TET C37 61 2.965 0.610 2.404 - 2TET C38 62 3.056 0.523 2.470 - 2TET C39 63 3.162 0.459 2.398 - 2TET C40 64 3.173 0.498 2.259 - 2TET C41 65 3.248 0.357 2.471 - 2TET N2 66 3.376 0.331 2.399 - 2TET C42 67 3.180 0.228 2.487 - 2TET C43 68 3.485 0.640 2.029 - 2TET C44 69 3.602 0.663 2.100 - 2TET H20 70 3.472 0.826 2.366 - 2TET H21 71 3.266 0.787 2.244 - 2TET H22 72 2.901 0.591 1.997 - 2TET H23 73 2.924 0.792 1.602 - 2TET H24 74 2.802 0.673 1.577 - 2TET H25 75 2.967 0.621 1.571 - 2TET H26 76 3.141 0.781 1.687 - 2TET H27 77 3.333 0.762 1.830 - 2TET H28 78 2.925 0.727 2.234 - 2TET H29 79 2.890 0.663 2.460 - 2TET H30 80 3.046 0.506 2.576 - 2TET H31 81 3.251 0.449 2.199 - 2TET H32 82 3.279 0.390 2.570 - 2TET H33 83 3.395 0.247 2.344 - 2TET H34 84 3.174 0.172 2.394 - 2TET H35 85 3.077 0.241 2.523 - 2TET H36 86 3.242 0.174 2.559 - 2TET H37 87 3.478 0.599 1.928 - 2TET H38 88 3.692 0.630 2.050 - 3TET C45 89 3.491 0.414 2.404 - 3TET O5 90 3.494 0.506 2.487 - 3TET C46 91 3.607 0.396 2.312 - 3TET C47 92 3.734 0.445 2.342 - 3TET C48 93 3.840 0.434 2.245 - 3TET C49 94 3.817 0.374 2.126 - 3TET C50 95 3.925 0.357 2.030 - 3TET C51 96 3.962 0.225 1.978 - 3TET C52 97 4.064 0.223 1.880 - 3TET C53 98 4.147 0.332 1.850 - 3TET O6 99 4.251 0.326 1.755 - 3TET C54 100 4.291 0.202 1.701 - 3TET C55 101 4.115 0.458 1.904 - 3TET C56 102 4.003 0.467 1.990 - 3TET C57 103 3.889 0.101 2.006 - 3TET C58 104 3.861 0.009 1.904 - 3TET C59 105 3.795 -0.113 1.929 - 3TET C60 106 3.772 -0.151 2.061 - 3TET C61 107 3.800 -0.065 2.169 - 3TET C62 108 3.858 0.058 2.139 - 3TET C63 109 3.764 -0.107 2.311 - 3TET N3 110 3.770 0.004 2.405 - 3TET C64 111 3.847 -0.222 2.366 - 3TET C65 112 3.694 0.320 2.103 - 3TET C66 113 3.592 0.326 2.194 - 3TET H39 114 3.756 0.493 2.437 - 3TET H40 115 3.937 0.474 2.268 - 3TET H41 116 4.084 0.126 1.835 - 3TET H42 117 4.207 0.151 1.651 - 3TET H43 118 4.327 0.131 1.776 - 3TET H44 119 4.372 0.217 1.630 - 3TET H45 120 4.173 0.546 1.879 - 3TET H46 121 3.974 0.566 2.023 - 3TET H47 122 3.888 0.026 1.800 - 3TET H48 123 3.770 -0.179 1.847 - 3TET H49 124 3.724 -0.247 2.075 - 3TET H50 125 3.879 0.126 2.221 - 3TET H51 126 3.658 -0.136 2.309 - 3TET H52 127 3.850 -0.006 2.469 - 3TET H53 128 3.841 -0.308 2.297 - 3TET H54 129 3.805 -0.244 2.465 - 3TET H55 130 3.952 -0.210 2.392 - 3TET H56 131 3.669 0.273 2.008 - 3TET H57 132 3.501 0.277 2.160 - 4TET C67 133 3.660 0.072 2.454 - 4TET O7 134 3.549 0.067 2.398 - 4TET C68 135 3.666 0.165 2.575 - 4TET C69 136 3.549 0.190 2.644 - 4TET C70 137 3.550 0.287 2.751 - 4TET C71 138 3.671 0.349 2.789 - 4TET C72 139 3.674 0.437 2.910 - 4TET C73 140 3.769 0.439 3.017 - 4TET C74 141 3.749 0.517 3.126 - 4TET C75 142 3.640 0.613 3.127 - 4TET O8 143 3.618 0.694 3.230 - 4TET C76 144 3.743 0.767 3.268 - 4TET C77 145 3.546 0.614 3.019 - 4TET C78 146 3.562 0.521 2.916 - 4TET C79 147 3.892 0.349 3.021 - 4TET C80 148 4.012 0.396 3.058 - 4TET C81 149 4.128 0.316 3.054 - 4TET C82 150 4.118 0.182 3.016 - 4TET C83 151 3.996 0.124 2.984 - 4TET C84 152 3.886 0.214 2.987 - 4TET C85 153 3.985 -0.025 2.954 - 4TET N4 154 3.944 -0.044 2.818 - 4TET C86 155 3.877 -0.092 3.045 - 4TET C87 156 3.790 0.322 2.718 - 4TET C88 157 3.785 0.232 2.611 - 4TET H58 158 3.460 0.136 2.617 - 4TET H59 159 3.457 0.312 2.801 - 4TET H60 160 3.818 0.522 3.209 - 4TET H61 161 3.715 0.871 3.284 - 4TET H62 162 3.822 0.765 3.191 - 4TET H63 163 3.784 0.736 3.364 - 4TET H64 164 3.464 0.685 3.022 - 4TET H65 165 3.501 0.518 2.826 - 4TET H66 166 4.022 0.500 3.089 - 4TET H67 167 4.227 0.352 3.081 - 4TET H68 168 4.205 0.120 3.034 - 4TET H69 169 3.788 0.174 2.965 - 4TET H70 170 4.078 -0.076 2.976 - 4TET H71 171 3.857 0.004 2.793 - 4TET H72 172 3.782 -0.043 3.025 - 4TET H73 173 3.909 -0.070 3.147 - 4TET H74 174 3.871 -0.198 3.020 - 4TET H75 175 3.878 0.377 2.750 - 4TET H76 176 3.871 0.224 2.545 - 5CAP C89 177 3.336 1.072 2.004 - 5CAP O9 178 3.432 1.095 2.109 - 5CAP H77 179 3.240 1.124 2.022 - 5CAP H78 180 3.317 0.964 2.003 - 5CAP H79 181 3.380 1.092 1.907 - 6CAP C90 182 4.404 -0.019 2.715 - 6CAP C91 183 4.265 -0.027 2.643 - 6CAP C92 184 4.260 -0.145 2.553 - 6CAP C93 185 4.265 0.106 2.562 - 6CAP O10 186 4.169 -0.032 2.751 - 6CAP C94 187 4.038 -0.031 2.719 - 6CAP O11 188 3.986 -0.030 2.610 - 6CAP H80 189 4.485 -0.033 2.643 - 6CAP H81 190 4.404 -0.096 2.793 - 6CAP H82 191 4.407 0.079 2.764 - 6CAP H83 192 4.176 -0.145 2.484 - 6CAP H84 193 4.250 -0.236 2.615 - 6CAP H85 194 4.351 -0.156 2.494 - 6CAP H86 195 4.263 0.196 2.623 - 6CAP H87 196 4.355 0.109 2.498 - 6CAP H88 197 4.182 0.107 2.490 - 4.32221 4.32221 4.32221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 229400.0 - 197 - 1TET C1 1 3.640 1.059 2.033 - 1TET O1 2 3.535 1.042 1.970 - 1TET C2 3 3.642 1.112 2.169 - 1TET C3 4 3.517 1.127 2.238 - 1TET C4 5 3.518 1.193 2.365 - 1TET C5 6 3.635 1.229 2.432 - 1TET C6 7 3.629 1.296 2.566 - 1TET C7 8 3.715 1.261 2.673 - 1TET C8 9 3.705 1.345 2.785 - 1TET C9 10 3.620 1.460 2.794 - 1TET O2 11 3.633 1.525 2.911 - 1TET C10 12 3.540 1.629 2.938 - 1TET C11 13 3.530 1.488 2.683 - 1TET C12 14 3.530 1.400 2.578 - 1TET C13 15 3.819 1.153 2.664 - 1TET C14 16 3.951 1.182 2.685 - 1TET C15 17 4.043 1.076 2.674 - 1TET C16 18 3.998 0.945 2.646 - 1TET C17 19 3.871 0.919 2.614 - 1TET C18 20 3.777 1.024 2.624 - 1TET C19 21 3.830 0.778 2.575 - 1TET N1 22 3.715 0.779 2.491 - 1TET C20 23 3.807 0.707 2.710 - 1TET C21 24 3.754 1.212 2.365 - 1TET C22 25 3.761 1.153 2.237 - 1TET H1 26 3.424 1.090 2.196 - 1TET H2 27 3.425 1.208 2.419 - 1TET H3 28 3.768 1.328 2.872 - 1TET H4 29 3.445 1.586 2.971 - 1TET H5 30 3.522 1.698 2.855 - 1TET H6 31 3.587 1.687 3.017 - 1TET H7 32 3.464 1.574 2.675 - 1TET H8 33 3.468 1.429 2.493 - 1TET H9 34 3.987 1.281 2.711 - 1TET H10 35 4.149 1.093 2.693 - 1TET H11 36 4.076 0.869 2.645 - 1TET H12 37 3.670 1.021 2.612 - 1TET H13 38 3.913 0.717 2.536 - 1TET H14 39 3.623 0.761 2.530 - 1TET H15 40 3.793 0.598 2.712 - 1TET H16 41 3.726 0.754 2.765 - 1TET H17 42 3.899 0.724 2.768 - 1TET H18 43 3.851 1.231 2.409 - 1TET H19 44 3.863 1.131 2.205 - 2TET C23 45 3.725 0.780 2.352 - 2TET O3 46 3.834 0.775 2.306 - 2TET C24 47 3.602 0.760 2.266 - 2TET C25 48 3.622 0.706 2.134 - 2TET C26 49 3.513 0.690 2.045 - 2TET C27 50 3.387 0.731 2.087 - 2TET C28 51 3.270 0.728 1.992 - 2TET C29 52 3.148 0.668 2.022 - 2TET C30 53 3.052 0.657 1.920 - 2TET C31 54 3.071 0.708 1.790 - 2TET O4 55 2.977 0.714 1.687 - 2TET C32 56 2.847 0.680 1.714 - 2TET C33 57 3.195 0.764 1.765 - 2TET C34 58 3.291 0.777 1.865 - 2TET C35 59 3.115 0.611 2.155 - 2TET C36 60 3.004 0.663 2.218 - 2TET C37 61 2.977 0.615 2.349 - 2TET C38 62 3.046 0.507 2.399 - 2TET C39 63 3.154 0.449 2.333 - 2TET C40 64 3.194 0.509 2.210 - 2TET C41 65 3.227 0.339 2.408 - 2TET N2 66 3.359 0.339 2.357 - 2TET C42 67 3.159 0.208 2.380 - 2TET C43 68 3.371 0.789 2.217 - 2TET C44 69 3.479 0.808 2.305 - 2TET H20 70 3.722 0.680 2.101 - 2TET H21 71 3.528 0.647 1.947 - 2TET H22 72 2.956 0.612 1.947 - 2TET H23 73 2.845 0.589 1.775 - 2TET H24 74 2.789 0.662 1.623 - 2TET H25 75 2.799 0.762 1.769 - 2TET H26 76 3.213 0.807 1.667 - 2TET H27 77 3.381 0.826 1.831 - 2TET H28 78 2.937 0.738 2.178 - 2TET H29 79 2.903 0.660 2.415 - 2TET H30 80 3.029 0.461 2.496 - 2TET H31 81 3.277 0.472 2.152 - 2TET H32 82 3.228 0.367 2.514 - 2TET H33 83 3.394 0.261 2.300 - 2TET H34 84 3.055 0.215 2.412 - 2TET H35 85 3.198 0.126 2.442 - 2TET H36 86 3.152 0.176 2.276 - 2TET H37 87 3.277 0.829 2.254 - 2TET H38 88 3.463 0.860 2.400 - 3TET C45 89 3.470 0.407 2.414 - 3TET O5 90 3.448 0.473 2.514 - 3TET C46 91 3.604 0.397 2.355 - 3TET C47 92 3.719 0.447 2.415 - 3TET C48 93 3.844 0.441 2.354 - 3TET C49 94 3.856 0.396 2.222 - 3TET C50 95 3.996 0.395 2.159 - 3TET C51 96 4.046 0.286 2.083 - 3TET C52 97 4.175 0.291 2.021 - 3TET C53 98 4.251 0.403 2.029 - 3TET O6 99 4.378 0.411 1.974 - 3TET C54 100 4.421 0.328 1.864 - 3TET C55 101 4.205 0.507 2.109 - 3TET C56 102 4.074 0.506 2.160 - 3TET C57 103 3.975 0.159 2.075 - 3TET C58 104 3.946 0.108 1.950 - 3TET C59 105 3.861 -0.002 1.932 - 3TET C60 106 3.811 -0.073 2.043 - 3TET C61 107 3.839 -0.028 2.170 - 3TET C62 108 3.917 0.092 2.188 - 3TET C63 109 3.775 -0.094 2.288 - 3TET N3 110 3.776 -0.008 2.401 - 3TET C64 111 3.877 -0.216 2.307 - 3TET C65 112 3.743 0.349 2.154 - 3TET C66 113 3.618 0.344 2.222 - 3TET H39 114 3.717 0.491 2.514 - 3TET H40 115 3.932 0.480 2.403 - 3TET H41 116 4.213 0.200 1.974 - 3TET H42 117 4.520 0.364 1.838 - 3TET H43 118 4.356 0.333 1.776 - 3TET H44 119 4.430 0.225 1.899 - 3TET H45 120 4.269 0.595 2.116 - 3TET H46 121 4.034 0.599 2.199 - 3TET H47 122 3.976 0.164 1.862 - 3TET H48 123 3.851 -0.041 1.832 - 3TET H49 124 3.749 -0.162 2.036 - 3TET H50 125 3.945 0.132 2.284 - 3TET H51 126 3.676 -0.129 2.258 - 3TET H52 127 3.864 0.003 2.452 - 3TET H53 128 3.981 -0.183 2.298 - 3TET H54 129 3.867 -0.292 2.228 - 3TET H55 130 3.865 -0.262 2.405 - 3TET H56 131 3.754 0.318 2.051 - 3TET H57 132 3.529 0.313 2.169 - 4TET C67 133 3.664 0.045 2.462 - 4TET O7 134 3.555 0.023 2.416 - 4TET C68 135 3.667 0.133 2.578 - 4TET C69 136 3.553 0.152 2.662 - 4TET C70 137 3.561 0.247 2.764 - 4TET C71 138 3.674 0.318 2.792 - 4TET C72 139 3.677 0.416 2.898 - 4TET C73 140 3.777 0.426 2.992 - 4TET C74 141 3.774 0.525 3.084 - 4TET C75 142 3.672 0.624 3.086 - 4TET O8 143 3.688 0.720 3.185 - 4TET C76 144 3.572 0.771 3.248 - 4TET C77 145 3.570 0.622 2.985 - 4TET C78 146 3.574 0.516 2.895 - 4TET C79 147 3.885 0.328 3.015 - 4TET C80 148 4.016 0.373 3.059 - 4TET C81 149 4.122 0.281 3.079 - 4TET C82 150 4.103 0.151 3.035 - 4TET C83 151 3.979 0.105 2.985 - 4TET C84 152 3.870 0.191 2.978 - 4TET C85 153 3.976 -0.035 2.945 - 4TET N4 154 3.943 -0.026 2.803 - 4TET C86 155 3.880 -0.118 3.028 - 4TET C87 156 3.783 0.301 2.715 - 4TET C88 157 3.779 0.208 2.607 - 4TET H58 158 3.462 0.097 2.648 - 4TET H59 159 3.469 0.264 2.819 - 4TET H60 160 3.844 0.527 3.168 - 4TET H61 161 3.571 0.728 3.349 - 4TET H62 162 3.482 0.744 3.193 - 4TET H63 163 3.571 0.880 3.260 - 4TET H64 164 3.496 0.702 2.977 - 4TET H65 165 3.500 0.524 2.816 - 4TET H66 166 4.035 0.476 3.091 - 4TET H67 167 4.220 0.318 3.109 - 4TET H68 168 4.181 0.077 3.044 - 4TET H69 169 3.769 0.153 2.959 - 4TET H70 170 4.077 -0.074 2.956 - 4TET H71 171 3.922 0.071 2.777 - 4TET H72 172 3.914 -0.128 3.131 - 4TET H73 173 3.868 -0.217 2.984 - 4TET H74 174 3.784 -0.065 3.031 - 4TET H75 175 3.881 0.347 2.730 - 4TET H76 176 3.871 0.201 2.550 - 5CAP C89 177 3.763 0.968 1.847 - 5CAP O9 178 3.761 1.031 1.979 - 5CAP H77 179 3.863 0.955 1.805 - 5CAP H78 180 3.714 1.032 1.773 - 5CAP H79 181 3.716 0.869 1.856 - 6CAP C90 182 4.322 -0.119 2.667 - 6CAP C91 183 4.224 -0.229 2.676 - 6CAP C92 184 4.274 -0.347 2.751 - 6CAP C93 185 4.186 -0.273 2.539 - 6CAP O10 186 4.109 -0.186 2.752 - 6CAP C94 187 4.024 -0.085 2.712 - 6CAP O11 188 4.009 -0.049 2.596 - 6CAP H80 189 4.418 -0.161 2.634 - 6CAP H81 190 4.331 -0.072 2.765 - 6CAP H82 191 4.293 -0.046 2.590 - 6CAP H83 192 4.291 -0.325 2.857 - 6CAP H84 193 4.372 -0.389 2.723 - 6CAP H85 194 4.207 -0.433 2.751 - 6CAP H86 195 4.256 -0.349 2.500 - 6CAP H87 196 4.087 -0.319 2.547 - 6CAP H88 197 4.189 -0.189 2.470 - 4.31637 4.31637 4.31637 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 231800.0 - 197 - 1TET C1 1 3.720 1.006 1.992 - 1TET O1 2 3.630 1.009 1.908 - 1TET C2 3 3.708 1.089 2.115 - 1TET C3 4 3.584 1.134 2.157 - 1TET C4 5 3.576 1.207 2.279 - 1TET C5 6 3.682 1.231 2.358 - 1TET C6 7 3.665 1.315 2.476 - 1TET C7 8 3.714 1.291 2.608 - 1TET C8 9 3.692 1.390 2.705 - 1TET C9 10 3.622 1.510 2.677 - 1TET O2 11 3.607 1.613 2.773 - 1TET C10 12 3.551 1.576 2.900 - 1TET C11 13 3.571 1.531 2.551 - 1TET C12 14 3.588 1.436 2.454 - 1TET C13 15 3.806 1.173 2.635 - 1TET C14 16 3.928 1.187 2.704 - 1TET C15 17 4.007 1.077 2.737 - 1TET C16 18 3.967 0.947 2.702 - 1TET C17 19 3.847 0.927 2.636 - 1TET C18 20 3.765 1.044 2.608 - 1TET C19 21 3.802 0.784 2.595 - 1TET N1 22 3.695 0.781 2.496 - 1TET C20 23 3.754 0.702 2.711 - 1TET C21 24 3.806 1.185 2.316 - 1TET C22 25 3.822 1.121 2.196 - 1TET H1 26 3.494 1.094 2.110 - 1TET H2 27 3.478 1.243 2.308 - 1TET H3 28 3.730 1.376 2.805 - 1TET H4 29 3.514 1.663 2.955 - 1TET H5 30 3.627 1.533 2.967 - 1TET H6 31 3.472 1.499 2.901 - 1TET H7 32 3.519 1.621 2.518 - 1TET H8 33 3.552 1.461 2.356 - 1TET H9 34 3.957 1.290 2.722 - 1TET H10 35 4.105 1.088 2.783 - 1TET H11 36 4.036 0.871 2.738 - 1TET H12 37 3.673 1.036 2.549 - 1TET H13 38 3.894 0.740 2.554 - 1TET H14 39 3.611 0.729 2.518 - 1TET H15 40 3.673 0.753 2.765 - 1TET H16 41 3.837 0.692 2.781 - 1TET H17 42 3.717 0.607 2.672 - 1TET H18 43 3.894 1.218 2.369 - 1TET H19 44 3.916 1.077 2.167 - 2TET C23 45 3.709 0.785 2.357 - 2TET O3 46 3.819 0.802 2.306 - 2TET C24 47 3.590 0.763 2.272 - 2TET C25 48 3.466 0.795 2.316 - 2TET C26 49 3.354 0.781 2.244 - 2TET C27 50 3.361 0.737 2.108 - 2TET C28 51 3.238 0.728 2.027 - 2TET C29 52 3.115 0.668 2.062 - 2TET C30 53 3.008 0.667 1.978 - 2TET C31 54 3.016 0.720 1.852 - 2TET O4 55 2.908 0.717 1.770 - 2TET C32 56 2.926 0.669 1.637 - 2TET C33 57 3.142 0.765 1.808 - 2TET C34 58 3.252 0.776 1.896 - 2TET C35 59 3.098 0.611 2.203 - 2TET C36 60 2.980 0.642 2.284 - 2TET C37 61 2.969 0.581 2.410 - 2TET C38 62 3.058 0.494 2.460 - 2TET C39 63 3.166 0.452 2.379 - 2TET C40 64 3.188 0.514 2.258 - 2TET C41 65 3.257 0.344 2.438 - 2TET N2 66 3.388 0.342 2.380 - 2TET C42 67 3.199 0.207 2.419 - 2TET C43 68 3.485 0.693 2.057 - 2TET C44 69 3.600 0.706 2.142 - 2TET H20 70 3.459 0.840 2.414 - 2TET H21 71 3.265 0.824 2.287 - 2TET H22 72 2.909 0.646 2.015 - 2TET H23 73 2.999 0.732 1.585 - 2TET H24 74 2.831 0.667 1.582 - 2TET H25 75 2.966 0.568 1.623 - 2TET H26 76 3.159 0.797 1.706 - 2TET H27 77 3.352 0.804 1.866 - 2TET H28 78 2.900 0.711 2.260 - 2TET H29 79 2.883 0.605 2.471 - 2TET H30 80 3.048 0.451 2.560 - 2TET H31 81 3.273 0.483 2.197 - 2TET H32 82 3.261 0.366 2.545 - 2TET H33 83 3.398 0.283 2.297 - 2TET H34 84 3.099 0.202 2.464 - 2TET H35 85 3.266 0.135 2.466 - 2TET H36 86 3.194 0.181 2.312 - 2TET H37 87 3.505 0.645 1.962 - 2TET H38 88 3.695 0.663 2.112 - 3TET C45 89 3.503 0.412 2.416 - 3TET O5 90 3.500 0.485 2.520 - 3TET C46 91 3.620 0.402 2.327 - 3TET C47 92 3.741 0.449 2.370 - 3TET C48 93 3.856 0.456 2.292 - 3TET C49 94 3.845 0.410 2.161 - 3TET C50 95 3.961 0.414 2.069 - 3TET C51 96 4.014 0.308 1.995 - 3TET C52 97 4.122 0.326 1.907 - 3TET C53 98 4.176 0.453 1.894 - 3TET O6 99 4.282 0.463 1.811 - 3TET C54 100 4.395 0.540 1.854 - 3TET C55 101 4.131 0.562 1.969 - 3TET C56 102 4.031 0.542 2.059 - 3TET C57 103 3.957 0.169 2.008 - 3TET C58 104 3.924 0.100 1.891 - 3TET C59 105 3.874 -0.033 1.897 - 3TET C60 106 3.878 -0.094 2.025 - 3TET C61 107 3.905 -0.025 2.140 - 3TET C62 108 3.947 0.105 2.125 - 3TET C63 109 3.896 -0.097 2.277 - 3TET N3 110 3.874 0.003 2.384 - 3TET C64 111 4.024 -0.181 2.314 - 3TET C65 112 3.722 0.358 2.111 - 3TET C66 113 3.609 0.352 2.197 - 3TET H39 114 3.751 0.487 2.470 - 3TET H40 115 3.946 0.492 2.341 - 3TET H41 116 4.173 0.247 1.852 - 3TET H42 117 4.385 0.645 1.829 - 3TET H43 118 4.486 0.510 1.801 - 3TET H44 119 4.409 0.539 1.963 - 3TET H45 120 4.173 0.662 1.960 - 3TET H46 121 3.991 0.627 2.114 - 3TET H47 122 3.934 0.140 1.791 - 3TET H48 123 3.852 -0.092 1.808 - 3TET H49 124 3.857 -0.200 2.033 - 3TET H50 125 3.978 0.159 2.213 - 3TET H51 126 3.815 -0.171 2.269 - 3TET H52 127 3.939 0.017 2.463 - 3TET H53 128 4.113 -0.123 2.286 - 3TET H54 129 4.034 -0.272 2.256 - 3TET H55 130 4.033 -0.207 2.420 - 3TET H56 131 3.718 0.306 2.016 - 3TET H57 132 3.517 0.311 2.158 - 4TET C67 133 3.752 0.050 2.426 - 4TET O7 134 3.650 0.028 2.362 - 4TET C68 135 3.734 0.131 2.545 - 4TET C69 136 3.601 0.159 2.587 - 4TET C70 137 3.585 0.231 2.703 - 4TET C71 138 3.694 0.283 2.780 - 4TET C72 139 3.667 0.367 2.898 - 4TET C73 140 3.732 0.361 3.027 - 4TET C74 141 3.707 0.465 3.121 - 4TET C75 142 3.610 0.567 3.101 - 4TET O8 143 3.575 0.659 3.194 - 4TET C76 144 3.677 0.719 3.264 - 4TET C77 145 3.542 0.567 2.977 - 4TET C78 146 3.573 0.471 2.880 - 4TET C79 147 3.829 0.263 3.060 - 4TET C80 148 3.953 0.294 3.118 - 4TET C81 149 4.051 0.195 3.140 - 4TET C82 150 4.024 0.059 3.115 - 4TET C83 151 3.898 0.026 3.061 - 4TET C84 152 3.803 0.127 3.032 - 4TET C85 153 3.861 -0.116 3.048 - 4TET N4 154 3.845 -0.139 2.905 - 4TET C86 155 3.732 -0.153 3.130 - 4TET C87 156 3.825 0.258 2.732 - 4TET C88 157 3.841 0.181 2.618 - 4TET H58 158 3.511 0.127 2.536 - 4TET H59 159 3.481 0.249 2.727 - 4TET H60 160 3.767 0.459 3.212 - 4TET H61 161 3.643 0.822 3.283 - 4TET H62 162 3.772 0.733 3.210 - 4TET H63 163 3.695 0.671 3.361 - 4TET H64 164 3.473 0.647 2.949 - 4TET H65 165 3.531 0.480 2.781 - 4TET H66 166 3.979 0.398 3.132 - 4TET H67 167 4.148 0.229 3.173 - 4TET H68 168 4.101 -0.017 3.134 - 4TET H69 169 3.707 0.098 2.992 - 4TET H70 170 3.940 -0.177 3.090 - 4TET H71 171 3.751 -0.134 2.864 - 4TET H72 172 3.745 -0.146 3.238 - 4TET H73 173 3.694 -0.254 3.113 - 4TET H74 174 3.649 -0.087 3.101 - 4TET H75 175 3.912 0.286 2.791 - 4TET H76 176 3.942 0.164 2.581 - 5CAP C89 177 3.864 0.855 1.860 - 5CAP O9 178 3.843 0.946 1.973 - 5CAP H77 179 3.807 0.885 1.772 - 5CAP H78 180 3.841 0.753 1.894 - 5CAP H79 181 3.964 0.850 1.816 - 6CAP C90 182 4.309 -0.090 2.851 - 6CAP C91 183 4.190 -0.127 2.761 - 6CAP C92 184 4.216 -0.255 2.685 - 6CAP C93 185 4.165 -0.005 2.662 - 6CAP O10 186 4.077 -0.137 2.860 - 6CAP C94 187 3.950 -0.148 2.816 - 6CAP O11 188 3.913 -0.181 2.707 - 6CAP H80 189 4.402 -0.095 2.796 - 6CAP H81 190 4.316 -0.161 2.934 - 6CAP H82 191 4.293 0.006 2.900 - 6CAP H83 192 4.234 -0.340 2.753 - 6CAP H84 193 4.298 -0.246 2.613 - 6CAP H85 194 4.126 -0.287 2.633 - 6CAP H86 195 4.253 0.016 2.600 - 6CAP H87 196 4.081 -0.029 2.597 - 6CAP H88 197 4.139 0.087 2.715 - 4.32095 4.32095 4.32095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 235000.0 - 197 - 1TET C1 1 3.635 0.978 3.014 - 1TET O1 2 3.643 0.861 3.048 - 1TET C2 3 3.747 1.034 2.934 - 1TET C3 4 3.872 0.975 2.935 - 1TET C4 5 3.977 1.005 2.851 - 1TET C5 6 3.964 1.116 2.768 - 1TET C6 7 4.076 1.171 2.683 - 1TET C7 8 4.060 1.213 2.545 - 1TET C8 9 4.165 1.280 2.488 - 1TET C9 10 4.291 1.294 2.547 - 1TET O2 11 4.400 1.348 2.491 - 1TET C10 12 4.387 1.391 2.357 - 1TET C11 13 4.304 1.239 2.676 - 1TET C12 14 4.200 1.189 2.748 - 1TET C13 15 3.945 1.185 2.464 - 1TET C14 16 3.877 1.281 2.387 - 1TET C15 17 3.766 1.244 2.314 - 1TET C16 18 3.712 1.116 2.321 - 1TET C17 19 3.782 1.017 2.388 - 1TET C18 20 3.893 1.057 2.458 - 1TET C19 21 3.736 0.871 2.407 - 1TET N1 22 3.614 0.826 2.337 - 1TET C20 23 3.705 0.851 2.553 - 1TET C21 24 3.838 1.186 2.763 - 1TET C22 25 3.731 1.144 2.844 - 1TET H1 26 3.884 0.898 3.011 - 1TET H2 27 4.071 0.952 2.846 - 1TET H3 28 4.153 1.320 2.389 - 1TET H4 29 4.481 1.431 2.318 - 1TET H5 30 4.321 1.478 2.349 - 1TET H6 31 4.356 1.317 2.282 - 1TET H7 32 4.394 1.248 2.737 - 1TET H8 33 4.223 1.156 2.849 - 1TET H9 34 3.903 1.386 2.382 - 1TET H10 35 3.711 1.313 2.250 - 1TET H11 36 3.623 1.089 2.264 - 1TET H12 37 3.946 0.977 2.509 - 1TET H13 38 3.819 0.804 2.381 - 1TET H14 39 3.533 0.797 2.390 - 1TET H15 40 3.673 0.746 2.566 - 1TET H16 41 3.626 0.917 2.590 - 1TET H17 42 3.794 0.868 2.615 - 1TET H18 43 3.824 1.267 2.691 - 1TET H19 44 3.633 1.191 2.842 - 2TET C23 45 3.610 0.800 2.199 - 2TET O3 46 3.715 0.803 2.134 - 2TET C24 47 3.484 0.755 2.131 - 2TET C25 48 3.360 0.794 2.188 - 2TET C26 49 3.239 0.752 2.130 - 2TET C27 50 3.243 0.667 2.020 - 2TET C28 51 3.121 0.601 1.965 - 2TET C29 52 3.027 0.540 2.048 - 2TET C30 53 2.915 0.482 1.989 - 2TET C31 54 2.896 0.476 1.852 - 2TET O4 55 2.799 0.414 1.787 - 2TET C32 56 2.709 0.335 1.865 - 2TET C33 57 2.991 0.529 1.775 - 2TET C34 58 3.103 0.594 1.828 - 2TET C35 59 3.038 0.539 2.190 - 2TET C36 60 2.934 0.591 2.266 - 2TET C37 61 2.938 0.590 2.408 - 2TET C38 62 3.052 0.532 2.466 - 2TET C39 63 3.152 0.469 2.399 - 2TET C40 64 3.148 0.479 2.256 - 2TET C41 65 3.256 0.388 2.471 - 2TET N2 66 3.378 0.357 2.401 - 2TET C42 67 3.193 0.256 2.508 - 2TET C43 68 3.370 0.630 1.965 - 2TET C44 69 3.487 0.676 2.019 - 2TET H20 70 3.350 0.859 2.274 - 2TET H21 71 3.146 0.784 2.175 - 2TET H22 72 2.844 0.429 2.052 - 2TET H23 73 2.657 0.273 1.791 - 2TET H24 74 2.636 0.400 1.915 - 2TET H25 75 2.761 0.268 1.933 - 2TET H26 76 2.982 0.517 1.667 - 2TET H27 77 3.179 0.635 1.761 - 2TET H28 78 2.849 0.629 2.211 - 2TET H29 79 2.862 0.643 2.464 - 2TET H30 80 3.054 0.530 2.574 - 2TET H31 81 3.233 0.438 2.201 - 2TET H32 82 3.283 0.437 2.566 - 2TET H33 83 3.367 0.278 2.338 - 2TET H34 84 3.104 0.282 2.567 - 2TET H35 85 3.261 0.199 2.572 - 2TET H36 86 3.152 0.205 2.421 - 2TET H37 87 3.376 0.558 1.885 - 2TET H38 88 3.582 0.645 1.977 - 3TET C45 89 3.479 0.450 2.380 - 3TET O5 90 3.486 0.550 2.446 - 3TET C46 91 3.581 0.422 2.279 - 3TET C47 92 3.700 0.501 2.275 - 3TET C48 93 3.792 0.473 2.174 - 3TET C49 94 3.775 0.371 2.080 - 3TET C50 95 3.874 0.355 1.969 - 3TET C51 96 3.908 0.225 1.912 - 3TET C52 97 3.979 0.221 1.795 - 3TET C53 98 4.030 0.337 1.731 - 3TET O6 99 4.097 0.336 1.608 - 3TET C54 100 4.114 0.216 1.534 - 3TET C55 101 4.014 0.456 1.794 - 3TET C56 102 3.931 0.469 1.910 - 3TET C57 103 3.859 0.093 1.970 - 3TET C58 104 3.795 0.001 1.889 - 3TET C59 105 3.750 -0.122 1.941 - 3TET C60 106 3.783 -0.152 2.075 - 3TET C61 107 3.855 -0.061 2.159 - 3TET C62 108 3.881 0.061 2.107 - 3TET C63 109 3.897 -0.088 2.301 - 3TET N3 110 3.824 0.001 2.386 - 3TET C64 111 4.046 -0.081 2.330 - 3TET C65 112 3.659 0.294 2.091 - 3TET C66 113 3.567 0.322 2.183 - 3TET H39 114 3.718 0.586 2.340 - 3TET H40 115 3.888 0.524 2.178 - 3TET H41 116 3.995 0.126 1.745 - 3TET H42 117 4.168 0.232 1.440 - 3TET H43 118 4.012 0.190 1.505 - 3TET H44 119 4.158 0.135 1.592 - 3TET H45 120 4.065 0.543 1.754 - 3TET H46 121 3.902 0.565 1.950 - 3TET H47 122 3.785 0.016 1.782 - 3TET H48 123 3.699 -0.196 1.879 - 3TET H49 124 3.761 -0.249 2.117 - 3TET H50 125 3.934 0.131 2.169 - 3TET H51 126 3.863 -0.191 2.318 - 3TET H52 127 3.832 0.102 2.371 - 3TET H53 128 4.096 -0.141 2.253 - 3TET H54 129 4.074 -0.129 2.424 - 3TET H55 130 4.085 0.021 2.324 - 3TET H56 131 3.635 0.215 2.020 - 3TET H57 132 3.481 0.255 2.195 - 4TET C67 133 3.740 -0.037 2.487 - 4TET O7 134 3.715 -0.149 2.514 - 4TET C68 135 3.685 0.068 2.572 - 4TET C69 136 3.611 0.028 2.686 - 4TET C70 137 3.573 0.116 2.787 - 4TET C71 138 3.602 0.255 2.775 - 4TET C72 139 3.547 0.345 2.881 - 4TET C73 140 3.625 0.451 2.931 - 4TET C74 141 3.575 0.535 3.033 - 4TET C75 142 3.449 0.525 3.084 - 4TET O8 143 3.416 0.612 3.187 - 4TET C76 144 3.282 0.613 3.240 - 4TET C77 145 3.366 0.420 3.030 - 4TET C78 146 3.412 0.329 2.929 - 4TET C79 147 3.769 0.483 2.890 - 4TET C80 148 3.821 0.609 2.862 - 4TET C81 149 3.958 0.623 2.837 - 4TET C82 150 4.046 0.516 2.856 - 4TET C83 151 4.001 0.392 2.889 - 4TET C84 152 3.861 0.378 2.914 - 4TET C85 153 4.089 0.273 2.904 - 4TET N4 154 4.047 0.175 2.800 - 4TET C86 155 4.074 0.210 3.044 - 4TET C87 156 3.667 0.298 2.660 - 4TET C88 157 3.705 0.205 2.564 - 4TET H58 158 3.585 -0.075 2.711 - 4TET H59 159 3.515 0.075 2.870 - 4TET H60 160 3.637 0.615 3.071 - 4TET H61 161 3.212 0.637 3.158 - 4TET H62 162 3.273 0.685 3.321 - 4TET H63 163 3.251 0.515 3.277 - 4TET H64 164 3.264 0.405 3.063 - 4TET H65 165 3.345 0.256 2.885 - 4TET H66 166 3.757 0.695 2.846 - 4TET H67 167 3.990 0.722 2.804 - 4TET H68 168 4.152 0.534 2.840 - 4TET H69 169 3.828 0.280 2.945 - 4TET H70 170 4.197 0.290 2.895 - 4TET H71 171 3.950 0.170 2.768 - 4TET H72 172 3.969 0.182 3.062 - 4TET H73 173 4.101 0.286 3.119 - 4TET H74 174 4.138 0.123 3.057 - 4TET H75 175 3.690 0.403 2.642 - 4TET H76 176 3.747 0.238 2.470 - 5CAP C89 177 3.427 1.006 3.124 - 5CAP O9 178 3.529 1.067 3.046 - 5CAP H77 179 3.366 0.928 3.077 - 5CAP H78 180 3.353 1.079 3.158 - 5CAP H79 181 3.458 0.965 3.222 - 6CAP C90 182 4.314 -0.106 2.662 - 6CAP C91 183 4.355 0.043 2.655 - 6CAP C92 184 4.380 0.098 2.515 - 6CAP C93 185 4.482 0.052 2.734 - 6CAP O10 186 4.264 0.121 2.731 - 6CAP C94 187 4.129 0.112 2.714 - 6CAP O11 188 4.069 0.059 2.617 - 6CAP H80 189 4.231 -0.127 2.595 - 6CAP H81 190 4.295 -0.136 2.766 - 6CAP H82 191 4.395 -0.172 2.630 - 6CAP H83 192 4.396 0.206 2.515 - 6CAP H84 193 4.293 0.079 2.450 - 6CAP H85 194 4.469 0.057 2.468 - 6CAP H86 195 4.522 0.153 2.722 - 6CAP H87 196 4.463 0.031 2.839 - 6CAP H88 197 4.559 -0.016 2.699 - 4.33151 4.33151 4.33151 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 235200.0 - 197 - 1TET C1 1 4.190 1.415 2.243 - 1TET O1 2 4.188 1.348 2.140 - 1TET C2 3 4.096 1.383 2.359 - 1TET C3 4 4.010 1.266 2.357 - 1TET C4 5 3.906 1.248 2.453 - 1TET C5 6 3.888 1.340 2.557 - 1TET C6 7 3.772 1.321 2.654 - 1TET C7 8 3.750 1.195 2.714 - 1TET C8 9 3.630 1.186 2.793 - 1TET C9 10 3.544 1.295 2.813 - 1TET O2 11 3.438 1.280 2.901 - 1TET C10 12 3.312 1.315 2.841 - 1TET C11 13 3.581 1.424 2.762 - 1TET C12 14 3.694 1.432 2.677 - 1TET C13 15 3.834 1.081 2.695 - 1TET C14 16 3.971 1.090 2.731 - 1TET C15 17 4.054 0.987 2.715 - 1TET C16 18 3.997 0.863 2.676 - 1TET C17 19 3.865 0.848 2.649 - 1TET C18 20 3.781 0.957 2.655 - 1TET C19 21 3.800 0.719 2.612 - 1TET N1 22 3.697 0.727 2.506 - 1TET C20 23 3.733 0.651 2.730 - 1TET C21 24 3.978 1.444 2.562 - 1TET C22 25 4.083 1.465 2.471 - 1TET H1 26 4.024 1.197 2.275 - 1TET H2 27 3.849 1.158 2.434 - 1TET H3 28 3.605 1.087 2.830 - 1TET H4 29 3.313 1.419 2.806 - 1TET H5 30 3.232 1.313 2.916 - 1TET H6 31 3.280 1.255 2.755 - 1TET H7 32 3.522 1.506 2.801 - 1TET H8 33 3.717 1.530 2.638 - 1TET H9 34 4.011 1.184 2.767 - 1TET H10 35 4.162 0.991 2.732 - 1TET H11 36 4.059 0.776 2.656 - 1TET H12 37 3.677 0.950 2.625 - 1TET H13 38 3.870 0.643 2.575 - 1TET H14 39 3.606 0.685 2.527 - 1TET H15 40 3.813 0.623 2.800 - 1TET H16 41 3.676 0.563 2.700 - 1TET H17 42 3.666 0.725 2.778 - 1TET H18 43 3.980 1.517 2.643 - 1TET H19 44 4.145 1.553 2.480 - 2TET C23 45 3.722 0.719 2.370 - 2TET O3 46 3.838 0.714 2.328 - 2TET C24 47 3.608 0.705 2.276 - 2TET C25 48 3.627 0.657 2.147 - 2TET C26 49 3.528 0.646 2.056 - 2TET C27 50 3.397 0.692 2.092 - 2TET C28 51 3.288 0.681 1.992 - 2TET C29 52 3.152 0.642 2.021 - 2TET C30 53 3.056 0.649 1.919 - 2TET C31 54 3.087 0.703 1.791 - 2TET O4 55 2.977 0.710 1.702 - 2TET C32 56 3.000 0.717 1.557 - 2TET C33 57 3.220 0.740 1.762 - 2TET C34 58 3.316 0.727 1.861 - 2TET C35 59 3.110 0.592 2.154 - 2TET C36 60 2.997 0.656 2.212 - 2TET C37 61 2.961 0.619 2.347 - 2TET C38 62 3.037 0.521 2.412 - 2TET C39 63 3.138 0.452 2.355 - 2TET C40 64 3.177 0.495 2.225 - 2TET C41 65 3.211 0.345 2.430 - 2TET N2 66 3.345 0.321 2.369 - 2TET C42 67 3.132 0.220 2.430 - 2TET C43 68 3.377 0.746 2.220 - 2TET C44 69 3.481 0.762 2.305 - 2TET H20 70 3.728 0.634 2.112 - 2TET H21 71 3.551 0.598 1.962 - 2TET H22 72 2.955 0.616 1.940 - 2TET H23 73 3.030 0.820 1.532 - 2TET H24 74 2.911 0.692 1.500 - 2TET H25 75 3.082 0.650 1.527 - 2TET H26 76 3.259 0.777 1.667 - 2TET H27 77 3.416 0.748 1.825 - 2TET H28 78 2.935 0.729 2.161 - 2TET H29 79 2.881 0.674 2.393 - 2TET H30 80 3.015 0.486 2.512 - 2TET H31 81 3.265 0.448 2.181 - 2TET H32 82 3.235 0.386 2.529 - 2TET H33 83 3.334 0.289 2.273 - 2TET H34 84 3.202 0.138 2.443 - 2TET H35 85 3.091 0.209 2.328 - 2TET H36 86 3.052 0.231 2.504 - 2TET H37 87 3.280 0.775 2.262 - 2TET H38 88 3.463 0.799 2.406 - 3TET C45 89 3.460 0.383 2.412 - 3TET O5 90 3.453 0.450 2.514 - 3TET C46 91 3.583 0.378 2.334 - 3TET C47 92 3.705 0.411 2.397 - 3TET C48 93 3.824 0.416 2.324 - 3TET C49 94 3.826 0.376 2.187 - 3TET C50 95 3.954 0.381 2.106 - 3TET C51 96 3.990 0.274 2.019 - 3TET C52 97 4.090 0.302 1.928 - 3TET C53 98 4.166 0.418 1.926 - 3TET O6 99 4.266 0.427 1.834 - 3TET C54 100 4.318 0.554 1.804 - 3TET C55 101 4.133 0.522 2.022 - 3TET C56 102 4.031 0.499 2.116 - 3TET C57 103 3.927 0.145 2.017 - 3TET C58 104 3.883 0.084 1.897 - 3TET C59 105 3.828 -0.048 1.904 - 3TET C60 106 3.832 -0.122 2.025 - 3TET C61 107 3.894 -0.066 2.137 - 3TET C62 108 3.934 0.068 2.136 - 3TET C63 109 3.911 -0.147 2.264 - 3TET N3 110 3.846 -0.081 2.376 - 3TET C64 111 4.056 -0.193 2.286 - 3TET C65 112 3.708 0.329 2.125 - 3TET C66 113 3.586 0.335 2.200 - 3TET H39 114 3.704 0.445 2.501 - 3TET H40 115 3.917 0.443 2.372 - 3TET H41 116 4.121 0.231 1.852 - 3TET H42 117 4.378 0.559 1.712 - 3TET H43 118 4.386 0.577 1.888 - 3TET H44 119 4.236 0.625 1.794 - 3TET H45 120 4.191 0.614 2.032 - 3TET H46 121 4.003 0.584 2.177 - 3TET H47 122 3.892 0.135 1.802 - 3TET H48 123 3.793 -0.090 1.810 - 3TET H49 124 3.794 -0.222 2.016 - 3TET H50 125 3.974 0.114 2.225 - 3TET H51 126 3.856 -0.240 2.254 - 3TET H52 127 3.907 -0.023 2.434 - 3TET H53 128 4.063 -0.244 2.382 - 3TET H54 129 4.115 -0.100 2.290 - 3TET H55 130 4.101 -0.260 2.211 - 3TET H56 131 3.703 0.291 2.024 - 3TET H57 132 3.492 0.299 2.161 - 4TET C67 133 3.724 -0.112 2.432 - 4TET O7 134 3.657 -0.203 2.386 - 4TET C68 135 3.657 -0.029 2.539 - 4TET C69 136 3.547 -0.081 2.618 - 4TET C70 137 3.483 0.006 2.708 - 4TET C71 138 3.520 0.136 2.721 - 4TET C72 139 3.446 0.227 2.814 - 4TET C73 140 3.499 0.293 2.921 - 4TET C74 141 3.410 0.368 3.002 - 4TET C75 142 3.271 0.378 2.978 - 4TET O8 143 3.183 0.457 3.052 - 4TET C76 144 3.236 0.578 3.117 - 4TET C77 145 3.220 0.312 2.865 - 4TET C78 146 3.307 0.243 2.783 - 4TET C79 147 3.644 0.294 2.950 - 4TET C80 148 3.709 0.413 3.003 - 4TET C81 149 3.840 0.418 3.039 - 4TET C82 150 3.917 0.309 3.032 - 4TET C83 151 3.867 0.189 2.981 - 4TET C84 152 3.727 0.182 2.943 - 4TET C85 153 3.963 0.070 2.959 - 4TET N4 154 3.937 0.028 2.827 - 4TET C86 155 3.930 -0.039 3.060 - 4TET C87 156 3.628 0.188 2.643 - 4TET C88 157 3.698 0.107 2.557 - 4TET H58 158 3.520 -0.186 2.612 - 4TET H59 159 3.399 -0.029 2.768 - 4TET H60 160 3.440 0.435 3.082 - 4TET H61 161 3.308 0.632 3.055 - 4TET H62 162 3.285 0.543 3.208 - 4TET H63 163 3.162 0.653 3.149 - 4TET H64 164 3.113 0.322 2.848 - 4TET H65 165 3.272 0.190 2.696 - 4TET H66 166 3.645 0.498 3.026 - 4TET H67 167 3.862 0.511 3.089 - 4TET H68 168 4.018 0.309 3.070 - 4TET H69 169 3.687 0.086 2.911 - 4TET H70 170 4.069 0.093 2.976 - 4TET H71 171 3.848 0.057 2.785 - 4TET H72 172 3.942 0.008 3.159 - 4TET H73 173 4.001 -0.121 3.051 - 4TET H74 174 3.826 -0.070 3.044 - 4TET H75 175 3.657 0.291 2.662 - 4TET H76 176 3.781 0.140 2.495 - 5CAP C89 177 4.350 1.564 2.160 - 5CAP O9 178 4.283 1.509 2.274 - 5CAP H77 179 4.278 1.617 2.097 - 5CAP H78 180 4.406 1.489 2.102 - 5CAP H79 181 4.423 1.640 2.186 - 6CAP C90 182 4.294 -0.020 2.572 - 6CAP C91 183 4.255 -0.090 2.703 - 6CAP C92 184 4.370 -0.101 2.811 - 6CAP C93 185 4.207 -0.229 2.646 - 6CAP O10 186 4.168 -0.011 2.775 - 6CAP C94 187 4.034 -0.004 2.737 - 6CAP O11 188 3.998 -0.006 2.620 - 6CAP H80 189 4.292 0.086 2.596 - 6CAP H81 190 4.221 -0.044 2.494 - 6CAP H82 191 4.394 -0.042 2.532 - 6CAP H83 192 4.393 -0.003 2.855 - 6CAP H84 193 4.464 -0.141 2.771 - 6CAP H85 194 4.345 -0.167 2.893 - 6CAP H86 195 4.112 -0.225 2.593 - 6CAP H87 196 4.285 -0.257 2.573 - 6CAP H88 197 4.199 -0.304 2.725 - 4.34502 4.34502 4.34502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236600.0 - 197 - 1TET C1 1 4.154 1.335 2.274 - 1TET O1 2 4.180 1.233 2.209 - 1TET C2 3 4.033 1.339 2.354 - 1TET C3 4 3.945 1.222 2.365 - 1TET C4 5 3.835 1.223 2.449 - 1TET C5 6 3.802 1.330 2.530 - 1TET C6 7 3.682 1.324 2.611 - 1TET C7 8 3.653 1.220 2.705 - 1TET C8 9 3.534 1.225 2.781 - 1TET C9 10 3.446 1.332 2.773 - 1TET O2 11 3.335 1.336 2.853 - 1TET C10 12 3.248 1.443 2.838 - 1TET C11 13 3.475 1.438 2.682 - 1TET C12 14 3.595 1.435 2.600 - 1TET C13 15 3.744 1.104 2.737 - 1TET C14 16 3.860 1.127 2.820 - 1TET C15 17 3.944 1.020 2.844 - 1TET C16 18 3.918 0.890 2.790 - 1TET C17 19 3.797 0.859 2.719 - 1TET C18 20 3.715 0.973 2.689 - 1TET C19 21 3.771 0.711 2.669 - 1TET N1 22 3.678 0.700 2.561 - 1TET C20 23 3.730 0.619 2.785 - 1TET C21 24 3.881 1.445 2.515 - 1TET C22 25 3.992 1.447 2.429 - 1TET H1 26 3.964 1.132 2.308 - 1TET H2 27 3.765 1.140 2.447 - 1TET H3 28 3.512 1.140 2.843 - 1TET H4 29 3.302 1.534 2.868 - 1TET H5 30 3.160 1.440 2.903 - 1TET H6 31 3.200 1.441 2.740 - 1TET H7 32 3.417 1.529 2.673 - 1TET H8 33 3.607 1.517 2.530 - 1TET H9 34 3.890 1.228 2.853 - 1TET H10 35 4.037 1.035 2.896 - 1TET H11 36 3.996 0.819 2.812 - 1TET H12 37 3.618 0.947 2.644 - 1TET H13 38 3.869 0.677 2.633 - 1TET H14 39 3.581 0.688 2.587 - 1TET H15 40 3.641 0.650 2.840 - 1TET H16 41 3.814 0.618 2.854 - 1TET H17 42 3.718 0.521 2.737 - 1TET H18 43 3.851 1.528 2.579 - 1TET H19 44 4.049 1.539 2.421 - 2TET C23 45 3.702 0.702 2.426 - 2TET O3 46 3.819 0.715 2.395 - 2TET C24 47 3.591 0.704 2.321 - 2TET C25 48 3.612 0.650 2.192 - 2TET C26 49 3.513 0.669 2.091 - 2TET C27 50 3.390 0.730 2.118 - 2TET C28 51 3.290 0.736 2.004 - 2TET C29 52 3.161 0.676 2.010 - 2TET C30 53 3.076 0.693 1.899 - 2TET C31 54 3.115 0.769 1.786 - 2TET O4 55 3.023 0.763 1.683 - 2TET C32 56 3.053 0.835 1.561 - 2TET C33 57 3.245 0.830 1.782 - 2TET C34 58 3.331 0.811 1.888 - 2TET C35 59 3.122 0.589 2.121 - 2TET C36 60 2.991 0.604 2.172 - 2TET C37 61 2.942 0.518 2.266 - 2TET C38 62 3.028 0.419 2.318 - 2TET C39 63 3.158 0.401 2.264 - 2TET C40 64 3.206 0.491 2.168 - 2TET C41 65 3.246 0.288 2.317 - 2TET N2 66 3.384 0.300 2.269 - 2TET C42 67 3.203 0.153 2.282 - 2TET C43 68 3.371 0.775 2.247 - 2TET C44 69 3.471 0.758 2.348 - 2TET H20 70 3.704 0.597 2.168 - 2TET H21 71 3.530 0.629 1.991 - 2TET H22 72 2.982 0.639 1.888 - 2TET H23 73 3.142 0.793 1.511 - 2TET H24 74 3.063 0.941 1.582 - 2TET H25 75 2.975 0.824 1.486 - 2TET H26 76 3.273 0.895 1.699 - 2TET H27 77 3.428 0.859 1.890 - 2TET H28 78 2.929 0.684 2.130 - 2TET H29 79 2.838 0.533 2.293 - 2TET H30 80 2.988 0.348 2.391 - 2TET H31 81 3.305 0.487 2.124 - 2TET H32 82 3.246 0.301 2.426 - 2TET H33 83 3.403 0.276 2.171 - 2TET H34 84 3.223 0.136 2.176 - 2TET H35 85 3.097 0.132 2.294 - 2TET H36 86 3.264 0.083 2.342 - 2TET H37 87 3.274 0.820 2.270 - 2TET H38 88 3.443 0.800 2.444 - 3TET C45 89 3.492 0.354 2.343 - 3TET O5 90 3.467 0.412 2.449 - 3TET C46 91 3.627 0.329 2.289 - 3TET C47 92 3.738 0.372 2.360 - 3TET C48 93 3.867 0.369 2.300 - 3TET C49 94 3.884 0.315 2.170 - 3TET C50 95 4.018 0.296 2.111 - 3TET C51 96 4.053 0.174 2.044 - 3TET C52 97 4.173 0.173 1.976 - 3TET C53 98 4.258 0.282 1.966 - 3TET O6 99 4.385 0.287 1.915 - 3TET C54 100 4.415 0.191 1.809 - 3TET C55 101 4.225 0.396 2.040 - 3TET C56 102 4.104 0.407 2.106 - 3TET C57 103 3.965 0.061 2.038 - 3TET C58 104 3.932 -0.000 1.914 - 3TET C59 105 3.854 -0.110 1.916 - 3TET C60 106 3.797 -0.159 2.034 - 3TET C61 107 3.832 -0.101 2.156 - 3TET C62 108 3.923 0.005 2.160 - 3TET C63 109 3.761 -0.158 2.283 - 3TET N3 110 3.732 -0.045 2.379 - 3TET C64 111 3.844 -0.277 2.344 - 3TET C65 112 3.770 0.280 2.098 - 3TET C66 113 3.648 0.269 2.160 - 3TET H39 114 3.727 0.411 2.460 - 3TET H40 115 3.960 0.396 2.350 - 3TET H41 116 4.202 0.079 1.927 - 3TET H42 117 4.503 0.220 1.751 - 3TET H43 118 4.326 0.183 1.747 - 3TET H44 119 4.428 0.089 1.846 - 3TET H45 120 4.292 0.482 2.042 - 3TET H46 121 4.083 0.494 2.167 - 3TET H47 122 3.961 0.038 1.816 - 3TET H48 123 3.807 -0.156 1.829 - 3TET H49 124 3.720 -0.236 2.033 - 3TET H50 125 3.952 0.056 2.251 - 3TET H51 126 3.665 -0.195 2.247 - 3TET H52 127 3.811 -0.015 2.436 - 3TET H53 128 3.947 -0.247 2.369 - 3TET H54 129 3.849 -0.353 2.266 - 3TET H55 130 3.791 -0.315 2.432 - 3TET H56 131 3.774 0.235 1.999 - 3TET H57 132 3.566 0.236 2.096 - 4TET C67 133 3.608 -0.003 2.423 - 4TET O7 134 3.502 -0.039 2.374 - 4TET C68 135 3.602 0.083 2.550 - 4TET C69 136 3.478 0.099 2.615 - 4TET C70 137 3.465 0.174 2.727 - 4TET C71 138 3.565 0.256 2.779 - 4TET C72 139 3.549 0.349 2.897 - 4TET C73 140 3.654 0.361 2.998 - 4TET C74 141 3.627 0.442 3.110 - 4TET C75 142 3.505 0.510 3.127 - 4TET O8 143 3.494 0.584 3.244 - 4TET C76 144 3.376 0.659 3.262 - 4TET C77 145 3.403 0.492 3.030 - 4TET C78 146 3.425 0.412 2.920 - 4TET C79 147 3.787 0.294 2.995 - 4TET C80 148 3.903 0.368 3.027 - 4TET C81 149 4.024 0.303 3.035 - 4TET C82 150 4.034 0.168 3.007 - 4TET C83 151 3.922 0.088 2.968 - 4TET C84 152 3.798 0.155 2.968 - 4TET C85 153 3.947 -0.052 2.917 - 4TET N4 154 3.917 -0.056 2.780 - 4TET C86 155 3.869 -0.155 2.993 - 4TET C87 156 3.689 0.251 2.709 - 4TET C88 157 3.708 0.164 2.597 - 4TET H58 158 3.390 0.047 2.577 - 4TET H59 159 3.365 0.181 2.768 - 4TET H60 160 3.701 0.458 3.186 - 4TET H61 161 3.297 0.591 3.294 - 4TET H62 162 3.354 0.716 3.171 - 4TET H63 163 3.399 0.728 3.344 - 4TET H64 164 3.307 0.541 3.040 - 4TET H65 165 3.345 0.395 2.848 - 4TET H66 166 3.901 0.476 3.037 - 4TET H67 167 4.117 0.355 3.054 - 4TET H68 168 4.134 0.126 3.009 - 4TET H69 169 3.706 0.107 2.935 - 4TET H70 170 4.054 -0.075 2.929 - 4TET H71 171 3.828 -0.096 2.751 - 4TET H72 172 3.902 -0.159 3.098 - 4TET H73 173 3.892 -0.253 2.949 - 4TET H74 174 3.762 -0.137 2.994 - 4TET H75 175 3.773 0.316 2.727 - 4TET H76 176 3.800 0.174 2.541 - 5CAP C89 177 4.349 1.434 2.198 - 5CAP O9 178 4.224 1.450 2.268 - 5CAP H77 179 4.328 1.458 2.093 - 5CAP H78 180 4.393 1.335 2.210 - 5CAP H79 181 4.422 1.503 2.243 - 6CAP C90 182 4.134 0.202 2.522 - 6CAP C91 183 4.200 0.083 2.594 - 6CAP C92 184 4.322 0.136 2.667 - 6CAP C93 185 4.242 -0.034 2.504 - 6CAP O10 186 4.115 0.042 2.706 - 6CAP C94 187 3.997 -0.009 2.678 - 6CAP O11 188 3.954 -0.040 2.569 - 6CAP H80 189 4.199 0.238 2.442 - 6CAP H81 190 4.122 0.286 2.592 - 6CAP H82 191 4.041 0.175 2.472 - 6CAP H83 192 4.397 0.168 2.594 - 6CAP H84 193 4.359 0.066 2.742 - 6CAP H85 194 4.288 0.219 2.730 - 6CAP H86 195 4.334 0.003 2.458 - 6CAP H87 196 4.258 -0.124 2.563 - 6CAP H88 197 4.160 -0.059 2.436 - 4.33797 4.33797 4.33797 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 237000.0 - 197 - 1TET C1 1 3.837 1.542 2.093 - 1TET O1 2 3.889 1.448 2.034 - 1TET C2 3 3.777 1.518 2.227 - 1TET C3 4 3.734 1.387 2.260 - 1TET C4 5 3.676 1.371 2.382 - 1TET C5 6 3.654 1.473 2.474 - 1TET C6 7 3.586 1.444 2.603 - 1TET C7 8 3.620 1.326 2.679 - 1TET C8 9 3.546 1.294 2.795 - 1TET C9 10 3.448 1.387 2.840 - 1TET O2 11 3.382 1.351 2.957 - 1TET C10 12 3.296 1.440 3.029 - 1TET C11 13 3.425 1.509 2.773 - 1TET C12 14 3.490 1.534 2.658 - 1TET C13 15 3.738 1.241 2.651 - 1TET C14 16 3.865 1.294 2.631 - 1TET C15 17 3.972 1.202 2.624 - 1TET C16 18 3.950 1.070 2.626 - 1TET C17 19 3.828 1.014 2.646 - 1TET C18 20 3.716 1.100 2.657 - 1TET C19 21 3.808 0.866 2.645 - 1TET N1 22 3.709 0.829 2.546 - 1TET C20 23 3.767 0.822 2.784 - 1TET C21 24 3.698 1.603 2.438 - 1TET C22 25 3.753 1.623 2.315 - 1TET H1 26 3.740 1.302 2.194 - 1TET H2 27 3.635 1.271 2.399 - 1TET H3 28 3.548 1.200 2.849 - 1TET H4 29 3.235 1.377 3.096 - 1TET H5 30 3.221 1.483 2.965 - 1TET H6 31 3.352 1.514 3.087 - 1TET H7 32 3.350 1.579 2.809 - 1TET H8 33 3.470 1.627 2.606 - 1TET H9 34 3.878 1.401 2.632 - 1TET H10 35 4.071 1.246 2.620 - 1TET H11 36 4.042 1.013 2.614 - 1TET H12 37 3.620 1.056 2.680 - 1TET H13 38 3.900 0.808 2.628 - 1TET H14 39 3.615 0.862 2.564 - 1TET H15 40 3.668 0.861 2.809 - 1TET H16 41 3.840 0.850 2.860 - 1TET H17 42 3.759 0.713 2.776 - 1TET H18 43 3.679 1.682 2.509 - 1TET H19 44 3.778 1.724 2.285 - 2TET C23 45 3.725 0.748 2.432 - 2TET O3 46 3.835 0.707 2.397 - 2TET C24 47 3.611 0.744 2.334 - 2TET C25 48 3.636 0.675 2.212 - 2TET C26 49 3.540 0.674 2.116 - 2TET C27 50 3.414 0.733 2.140 - 2TET C28 51 3.313 0.725 2.032 - 2TET C29 52 3.181 0.668 2.053 - 2TET C30 53 3.091 0.677 1.949 - 2TET C31 54 3.117 0.739 1.828 - 2TET O4 55 3.021 0.745 1.730 - 2TET C32 56 3.036 0.843 1.627 - 2TET C33 57 3.246 0.787 1.812 - 2TET C34 58 3.343 0.783 1.907 - 2TET C35 59 3.134 0.609 2.181 - 2TET C36 60 3.010 0.643 2.240 - 2TET C37 61 2.965 0.577 2.358 - 2TET C38 62 3.034 0.470 2.412 - 2TET C39 63 3.158 0.433 2.357 - 2TET C40 64 3.207 0.500 2.240 - 2TET C41 65 3.235 0.315 2.415 - 2TET N2 66 3.376 0.299 2.367 - 2TET C42 67 3.178 0.177 2.388 - 2TET C43 68 3.384 0.800 2.254 - 2TET C44 69 3.482 0.804 2.357 - 2TET H20 70 3.732 0.628 2.189 - 2TET H21 71 3.552 0.615 2.025 - 2TET H22 72 2.988 0.642 1.961 - 2TET H23 73 2.962 0.836 1.546 - 2TET H24 74 3.130 0.839 1.571 - 2TET H25 75 3.010 0.940 1.668 - 2TET H26 76 3.270 0.844 1.724 - 2TET H27 77 3.439 0.827 1.884 - 2TET H28 78 2.955 0.726 2.197 - 2TET H29 79 2.866 0.599 2.397 - 2TET H30 80 2.984 0.415 2.490 - 2TET H31 81 3.307 0.478 2.202 - 2TET H32 82 3.244 0.330 2.524 - 2TET H33 83 3.390 0.229 2.294 - 2TET H34 84 3.082 0.167 2.440 - 2TET H35 85 3.245 0.097 2.421 - 2TET H36 86 3.164 0.152 2.283 - 2TET H37 87 3.283 0.839 2.267 - 2TET H38 88 3.471 0.851 2.454 - 3TET C45 89 3.485 0.364 2.414 - 3TET O5 90 3.475 0.438 2.512 - 3TET C46 91 3.614 0.342 2.348 - 3TET C47 92 3.733 0.401 2.391 - 3TET C48 93 3.851 0.397 2.315 - 3TET C49 94 3.853 0.336 2.193 - 3TET C50 95 3.979 0.331 2.109 - 3TET C51 96 4.020 0.224 2.021 - 3TET C52 97 4.130 0.252 1.938 - 3TET C53 98 4.205 0.365 1.938 - 3TET O6 99 4.319 0.381 1.863 - 3TET C54 100 4.425 0.289 1.887 - 3TET C55 101 4.167 0.465 2.030 - 3TET C56 102 4.054 0.449 2.109 - 3TET C57 103 3.955 0.090 2.007 - 3TET C58 104 3.907 0.043 1.884 - 3TET C59 105 3.841 -0.079 1.880 - 3TET C60 106 3.819 -0.159 1.997 - 3TET C61 107 3.863 -0.108 2.120 - 3TET C62 108 3.927 0.017 2.122 - 3TET C63 109 3.826 -0.188 2.241 - 3TET N3 110 3.807 -0.102 2.355 - 3TET C64 111 3.945 -0.270 2.277 - 3TET C65 112 3.732 0.277 2.146 - 3TET C66 113 3.613 0.281 2.219 - 3TET H39 114 3.738 0.447 2.491 - 3TET H40 115 3.940 0.440 2.359 - 3TET H41 116 4.147 0.183 1.856 - 3TET H42 117 4.439 0.223 1.800 - 3TET H43 118 4.412 0.231 1.978 - 3TET H44 119 4.513 0.353 1.895 - 3TET H45 120 4.225 0.556 2.050 - 3TET H46 121 4.033 0.531 2.176 - 3TET H47 122 3.912 0.110 1.799 - 3TET H48 123 3.812 -0.125 1.785 - 3TET H49 124 3.774 -0.255 1.975 - 3TET H50 125 3.955 0.055 2.220 - 3TET H51 126 3.736 -0.248 2.227 - 3TET H52 127 3.891 -0.084 2.410 - 3TET H53 128 3.925 -0.314 2.376 - 3TET H54 129 4.036 -0.209 2.277 - 3TET H55 130 3.960 -0.346 2.200 - 3TET H56 131 3.735 0.230 2.048 - 3TET H57 132 3.534 0.233 2.162 - 4TET C67 133 3.685 -0.038 2.394 - 4TET O7 134 3.577 -0.066 2.334 - 4TET C68 135 3.688 0.058 2.502 - 4TET C69 136 3.569 0.088 2.569 - 4TET C70 137 3.568 0.176 2.682 - 4TET C71 138 3.693 0.236 2.723 - 4TET C72 139 3.702 0.333 2.837 - 4TET C73 140 3.781 0.303 2.952 - 4TET C74 141 3.788 0.402 3.058 - 4TET C75 142 3.719 0.524 3.055 - 4TET O8 143 3.715 0.620 3.159 - 4TET C76 144 3.819 0.619 3.261 - 4TET C77 145 3.640 0.547 2.945 - 4TET C78 146 3.635 0.455 2.839 - 4TET C79 147 3.856 0.175 2.975 - 4TET C80 148 3.986 0.176 3.022 - 4TET C81 149 4.061 0.055 3.042 - 4TET C82 150 4.008 -0.064 3.003 - 4TET C83 151 3.874 -0.068 2.955 - 4TET C84 152 3.800 0.052 2.942 - 4TET C85 153 3.831 -0.199 2.893 - 4TET N4 154 3.848 -0.186 2.745 - 4TET C86 155 3.676 -0.232 2.916 - 4TET C87 156 3.807 0.206 2.649 - 4TET C88 157 3.806 0.120 2.538 - 4TET H58 158 3.476 0.052 2.525 - 4TET H59 159 3.477 0.202 2.735 - 4TET H60 160 3.848 0.372 3.142 - 4TET H61 161 3.821 0.526 3.319 - 4TET H62 162 3.799 0.703 3.328 - 4TET H63 163 3.914 0.627 3.209 - 4TET H64 164 3.577 0.635 2.937 - 4TET H65 165 3.571 0.487 2.758 - 4TET H66 166 4.043 0.263 3.053 - 4TET H67 167 4.158 0.064 3.091 - 4TET H68 168 4.073 -0.151 2.999 - 4TET H69 169 3.706 0.044 2.888 - 4TET H70 170 3.883 -0.283 2.942 - 4TET H71 171 3.782 -0.122 2.701 - 4TET H72 172 3.655 -0.231 3.024 - 4TET H73 173 3.661 -0.333 2.878 - 4TET H74 174 3.610 -0.174 2.850 - 4TET H75 175 3.902 0.252 2.679 - 4TET H76 176 3.899 0.098 2.485 - 5CAP C89 177 3.917 1.694 1.939 - 5CAP O9 178 3.817 1.665 2.044 - 5CAP H77 179 3.909 1.795 1.895 - 5CAP H78 180 3.900 1.619 1.860 - 5CAP H79 181 4.015 1.678 1.982 - 6CAP C90 182 4.287 -0.161 2.711 - 6CAP C91 183 4.198 -0.289 2.717 - 6CAP C92 184 4.247 -0.374 2.838 - 6CAP C93 185 4.188 -0.369 2.583 - 6CAP O10 186 4.068 -0.260 2.765 - 6CAP C94 187 3.975 -0.200 2.691 - 6CAP O11 188 3.986 -0.143 2.582 - 6CAP H80 189 4.390 -0.180 2.738 - 6CAP H81 190 4.249 -0.086 2.783 - 6CAP H82 191 4.281 -0.114 2.612 - 6CAP H83 192 4.332 -0.434 2.807 - 6CAP H84 193 4.167 -0.438 2.875 - 6CAP H85 194 4.276 -0.306 2.918 - 6CAP H86 195 4.279 -0.430 2.571 - 6CAP H87 196 4.112 -0.446 2.593 - 6CAP H88 197 4.174 -0.305 2.497 - 4.32118 4.32118 4.32118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 237400.0 - 197 - 1TET C1 1 3.528 1.071 2.080 - 1TET O1 2 3.410 1.053 2.047 - 1TET C2 3 3.547 1.132 2.214 - 1TET C3 4 3.444 1.149 2.310 - 1TET C4 5 3.469 1.178 2.449 - 1TET C5 6 3.604 1.205 2.490 - 1TET C6 7 3.639 1.252 2.629 - 1TET C7 8 3.765 1.219 2.697 - 1TET C8 9 3.790 1.283 2.816 - 1TET C9 10 3.704 1.377 2.870 - 1TET O2 11 3.731 1.444 2.984 - 1TET C10 12 3.817 1.559 2.972 - 1TET C11 13 3.580 1.403 2.805 - 1TET C12 14 3.552 1.346 2.679 - 1TET C13 15 3.861 1.122 2.657 - 1TET C14 16 4.000 1.148 2.654 - 1TET C15 17 4.089 1.049 2.610 - 1TET C16 18 4.041 0.926 2.579 - 1TET C17 19 3.907 0.894 2.577 - 1TET C18 20 3.818 0.993 2.612 - 1TET C19 21 3.861 0.761 2.540 - 1TET N1 22 3.739 0.763 2.456 - 1TET C20 23 3.822 0.682 2.672 - 1TET C21 24 3.702 1.196 2.402 - 1TET C22 25 3.673 1.161 2.264 - 1TET H1 26 3.346 1.124 2.272 - 1TET H2 27 3.394 1.178 2.527 - 1TET H3 28 3.879 1.253 2.871 - 1TET H4 29 3.798 1.613 2.879 - 1TET H5 30 3.923 1.533 2.982 - 1TET H6 31 3.789 1.629 3.050 - 1TET H7 32 3.508 1.480 2.833 - 1TET H8 33 3.465 1.377 2.622 - 1TET H9 34 4.044 1.245 2.673 - 1TET H10 35 4.197 1.059 2.606 - 1TET H11 36 4.117 0.856 2.542 - 1TET H12 37 3.711 0.976 2.605 - 1TET H13 38 3.946 0.711 2.492 - 1TET H14 39 3.649 0.755 2.504 - 1TET H15 40 3.747 0.731 2.735 - 1TET H16 41 3.916 0.683 2.728 - 1TET H17 42 3.795 0.578 2.651 - 1TET H18 43 3.808 1.206 2.419 - 1TET H19 44 3.762 1.144 2.205 - 2TET C23 45 3.738 0.755 2.312 - 2TET O3 46 3.851 0.760 2.258 - 2TET C24 47 3.610 0.745 2.239 - 2TET C25 48 3.493 0.792 2.295 - 2TET C26 49 3.369 0.785 2.222 - 2TET C27 50 3.368 0.726 2.099 - 2TET C28 51 3.242 0.726 2.037 - 2TET C29 52 3.122 0.676 2.097 - 2TET C30 53 3.003 0.695 2.021 - 2TET C31 54 3.003 0.752 1.895 - 2TET O4 55 2.879 0.755 1.835 - 2TET C32 56 2.864 0.815 1.699 - 2TET C33 57 3.123 0.802 1.840 - 2TET C34 58 3.239 0.787 1.915 - 2TET C35 59 3.107 0.623 2.234 - 2TET C36 60 3.005 0.665 2.318 - 2TET C37 61 2.991 0.617 2.446 - 2TET C38 62 3.079 0.518 2.495 - 2TET C39 63 3.176 0.468 2.407 - 2TET C40 64 3.193 0.523 2.279 - 2TET C41 65 3.266 0.352 2.453 - 2TET N2 66 3.380 0.340 2.371 - 2TET C42 67 3.185 0.223 2.448 - 2TET C43 68 3.487 0.681 2.040 - 2TET C44 69 3.604 0.689 2.114 - 2TET H20 70 3.496 0.828 2.398 - 2TET H21 71 3.277 0.825 2.265 - 2TET H22 72 2.908 0.664 2.065 - 2TET H23 73 2.773 0.779 1.650 - 2TET H24 74 2.938 0.768 1.632 - 2TET H25 75 2.869 0.924 1.703 - 2TET H26 76 3.129 0.851 1.743 - 2TET H27 77 3.329 0.827 1.869 - 2TET H28 78 2.926 0.737 2.295 - 2TET H29 79 2.909 0.667 2.498 - 2TET H30 80 3.066 0.476 2.595 - 2TET H31 81 3.271 0.489 2.211 - 2TET H32 82 3.291 0.358 2.559 - 2TET H33 83 3.391 0.251 2.320 - 2TET H34 84 3.149 0.197 2.347 - 2TET H35 85 3.097 0.232 2.512 - 2TET H36 86 3.245 0.135 2.468 - 2TET H37 87 3.488 0.633 1.943 - 2TET H38 88 3.697 0.657 2.069 - 3TET C45 89 3.500 0.414 2.387 - 3TET O5 90 3.503 0.495 2.481 - 3TET C46 91 3.621 0.392 2.308 - 3TET C47 92 3.748 0.427 2.350 - 3TET C48 93 3.863 0.408 2.268 - 3TET C49 94 3.854 0.340 2.148 - 3TET C50 95 3.976 0.322 2.072 - 3TET C51 96 4.003 0.209 1.992 - 3TET C52 97 4.120 0.210 1.912 - 3TET C53 98 4.207 0.319 1.901 - 3TET O6 99 4.311 0.320 1.813 - 3TET C54 100 4.434 0.384 1.862 - 3TET C55 101 4.179 0.424 1.983 - 3TET C56 102 4.068 0.429 2.062 - 3TET C57 103 3.920 0.087 2.008 - 3TET C58 104 3.879 0.006 1.898 - 3TET C59 105 3.809 -0.113 1.911 - 3TET C60 106 3.775 -0.154 2.037 - 3TET C61 107 3.819 -0.087 2.153 - 3TET C62 108 3.887 0.032 2.132 - 3TET C63 109 3.794 -0.146 2.287 - 3TET N3 110 3.788 -0.044 2.392 - 3TET C64 111 3.914 -0.239 2.308 - 3TET C65 112 3.726 0.301 2.104 - 3TET C66 113 3.612 0.328 2.183 - 3TET H39 114 3.761 0.472 2.448 - 3TET H40 115 3.962 0.441 2.301 - 3TET H41 116 4.147 0.124 1.852 - 3TET H42 117 4.430 0.493 1.870 - 3TET H43 118 4.514 0.364 1.790 - 3TET H44 119 4.466 0.339 1.956 - 3TET H45 120 4.237 0.515 1.973 - 3TET H46 121 4.051 0.521 2.118 - 3TET H47 122 3.903 0.045 1.799 - 3TET H48 123 3.782 -0.170 1.824 - 3TET H49 124 3.713 -0.241 2.054 - 3TET H50 125 3.924 0.080 2.222 - 3TET H51 126 3.704 -0.208 2.285 - 3TET H52 127 3.862 -0.040 2.462 - 3TET H53 128 3.925 -0.326 2.240 - 3TET H54 129 3.899 -0.296 2.400 - 3TET H55 130 4.004 -0.177 2.318 - 3TET H56 131 3.706 0.252 2.009 - 3TET H57 132 3.518 0.293 2.139 - 4TET C67 133 3.669 0.012 2.432 - 4TET O7 134 3.563 -0.010 2.372 - 4TET C68 135 3.670 0.109 2.545 - 4TET C69 136 3.551 0.145 2.609 - 4TET C70 137 3.547 0.232 2.716 - 4TET C71 138 3.656 0.302 2.757 - 4TET C72 139 3.641 0.405 2.861 - 4TET C73 140 3.732 0.420 2.971 - 4TET C74 141 3.719 0.528 3.063 - 4TET C75 142 3.614 0.610 3.049 - 4TET O8 143 3.590 0.713 3.136 - 4TET C76 144 3.696 0.757 3.226 - 4TET C77 145 3.521 0.600 2.949 - 4TET C78 146 3.533 0.497 2.851 - 4TET C79 147 3.848 0.332 2.986 - 4TET C80 148 3.976 0.384 3.001 - 4TET C81 149 4.083 0.301 3.031 - 4TET C82 150 4.074 0.163 3.018 - 4TET C83 151 3.941 0.112 2.991 - 4TET C84 152 3.829 0.196 2.981 - 4TET C85 153 3.928 -0.035 2.971 - 4TET N4 154 3.923 -0.052 2.830 - 4TET C86 155 3.804 -0.087 3.040 - 4TET C87 156 3.776 0.282 2.689 - 4TET C88 157 3.787 0.185 2.588 - 4TET H58 158 3.458 0.108 2.566 - 4TET H59 159 3.453 0.245 2.768 - 4TET H60 160 3.791 0.540 3.144 - 4TET H61 161 3.789 0.754 3.168 - 4TET H62 162 3.696 0.692 3.314 - 4TET H63 163 3.676 0.862 3.253 - 4TET H64 164 3.435 0.665 2.935 - 4TET H65 165 3.465 0.492 2.767 - 4TET H66 166 3.997 0.490 3.003 - 4TET H67 167 4.179 0.348 3.051 - 4TET H68 168 4.162 0.101 3.029 - 4TET H69 169 3.732 0.152 2.964 - 4TET H70 170 4.014 -0.086 3.016 - 4TET H71 171 3.836 -0.064 2.779 - 4TET H72 172 3.796 -0.047 3.141 - 4TET H73 173 3.810 -0.195 3.052 - 4TET H74 174 3.711 -0.057 2.990 - 4TET H75 175 3.862 0.340 2.718 - 4TET H76 176 3.887 0.167 2.551 - 5CAP C89 177 3.612 1.007 1.870 - 5CAP O9 178 3.637 1.037 2.007 - 5CAP H77 179 3.572 1.098 1.826 - 5CAP H78 180 3.540 0.925 1.860 - 5CAP H79 181 3.709 0.979 1.826 - 6CAP C90 182 4.271 -0.193 2.617 - 6CAP C91 183 4.257 -0.065 2.702 - 6CAP C92 184 4.257 0.063 2.611 - 6CAP C93 185 4.370 -0.048 2.797 - 6CAP O10 186 4.145 -0.073 2.791 - 6CAP C94 187 4.024 -0.064 2.739 - 6CAP O11 188 3.990 -0.075 2.621 - 6CAP H80 189 4.191 -0.198 2.542 - 6CAP H81 190 4.269 -0.280 2.683 - 6CAP H82 191 4.369 -0.191 2.568 - 6CAP H83 192 4.193 0.051 2.523 - 6CAP H84 193 4.355 0.080 2.565 - 6CAP H85 194 4.225 0.148 2.670 - 6CAP H86 195 4.374 -0.131 2.868 - 6CAP H87 196 4.470 -0.047 2.753 - 6CAP H88 197 4.356 0.040 2.859 - 4.31819 4.31819 4.31819 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238000.0 - 197 - 1TET C1 1 4.037 1.673 2.360 - 1TET O1 2 4.109 1.608 2.288 - 1TET C2 3 3.929 1.603 2.433 - 1TET C3 4 3.901 1.469 2.413 - 1TET C4 5 3.792 1.405 2.468 - 1TET C5 6 3.699 1.470 2.553 - 1TET C6 7 3.574 1.402 2.599 - 1TET C7 8 3.566 1.268 2.640 - 1TET C8 9 3.438 1.222 2.675 - 1TET C9 10 3.323 1.301 2.673 - 1TET O2 11 3.210 1.249 2.725 - 1TET C10 12 3.139 1.160 2.637 - 1TET C11 13 3.331 1.437 2.639 - 1TET C12 14 3.458 1.483 2.601 - 1TET C13 15 3.683 1.177 2.667 - 1TET C14 16 3.797 1.213 2.742 - 1TET C15 17 3.893 1.119 2.771 - 1TET C16 18 3.888 0.992 2.715 - 1TET C17 19 3.773 0.950 2.648 - 1TET C18 20 3.671 1.040 2.622 - 1TET C19 21 3.756 0.808 2.604 - 1TET N1 22 3.665 0.791 2.491 - 1TET C20 23 3.710 0.726 2.717 - 1TET C21 24 3.728 1.605 2.581 - 1TET C22 25 3.832 1.675 2.512 - 1TET H1 26 3.961 1.410 2.345 - 1TET H2 27 3.766 1.303 2.440 - 1TET H3 28 3.429 1.121 2.713 - 1TET H4 29 3.104 1.211 2.546 - 1TET H5 30 3.060 1.111 2.696 - 1TET H6 31 3.207 1.082 2.601 - 1TET H7 32 3.240 1.495 2.640 - 1TET H8 33 3.459 1.591 2.586 - 1TET H9 34 3.809 1.315 2.776 - 1TET H10 35 3.980 1.149 2.831 - 1TET H11 36 3.964 0.916 2.733 - 1TET H12 37 3.578 1.010 2.574 - 1TET H13 38 3.857 0.777 2.573 - 1TET H14 39 3.581 0.737 2.507 - 1TET H15 40 3.776 0.726 2.805 - 1TET H16 41 3.709 0.623 2.681 - 1TET H17 42 3.609 0.751 2.750 - 1TET H18 43 3.660 1.665 2.640 - 1TET H19 44 3.833 1.784 2.519 - 2TET C23 45 3.712 0.790 2.357 - 2TET O3 46 3.829 0.802 2.329 - 2TET C24 47 3.617 0.766 2.242 - 2TET C25 48 3.653 0.703 2.126 - 2TET C26 49 3.559 0.685 2.022 - 2TET C27 50 3.421 0.714 2.035 - 2TET C28 51 3.316 0.687 1.936 - 2TET C29 52 3.183 0.653 1.973 - 2TET C30 53 3.084 0.643 1.877 - 2TET C31 54 3.113 0.662 1.742 - 2TET O4 55 3.020 0.647 1.640 - 2TET C32 56 2.884 0.601 1.661 - 2TET C33 57 3.242 0.692 1.706 - 2TET C34 58 3.336 0.715 1.804 - 2TET C35 59 3.139 0.601 2.106 - 2TET C36 60 3.019 0.650 2.168 - 2TET C37 61 2.995 0.616 2.301 - 2TET C38 62 3.073 0.532 2.376 - 2TET C39 63 3.186 0.474 2.313 - 2TET C40 64 3.221 0.511 2.181 - 2TET C41 65 3.274 0.382 2.398 - 2TET N2 66 3.413 0.379 2.360 - 2TET C42 67 3.222 0.238 2.373 - 2TET C43 68 3.387 0.788 2.152 - 2TET C44 69 3.480 0.806 2.253 - 2TET H20 70 3.753 0.660 2.121 - 2TET H21 71 3.600 0.639 1.932 - 2TET H22 72 2.985 0.609 1.909 - 2TET H23 73 2.895 0.513 1.724 - 2TET H24 74 2.836 0.571 1.569 - 2TET H25 75 2.820 0.664 1.725 - 2TET H26 76 3.264 0.708 1.601 - 2TET H27 77 3.434 0.741 1.765 - 2TET H28 78 2.952 0.716 2.113 - 2TET H29 79 2.902 0.645 2.351 - 2TET H30 80 3.043 0.510 2.477 - 2TET H31 81 3.313 0.476 2.134 - 2TET H32 82 3.260 0.404 2.504 - 2TET H33 83 3.444 0.306 2.297 - 2TET H34 84 3.221 0.214 2.266 - 2TET H35 85 3.122 0.221 2.413 - 2TET H36 86 3.293 0.171 2.423 - 2TET H37 87 3.287 0.827 2.170 - 2TET H38 88 3.451 0.852 2.347 - 3TET C45 89 3.516 0.457 2.411 - 3TET O5 90 3.501 0.537 2.503 - 3TET C46 91 3.644 0.443 2.349 - 3TET C47 92 3.767 0.468 2.415 - 3TET C48 93 3.890 0.447 2.349 - 3TET C49 94 3.897 0.397 2.219 - 3TET C50 95 4.034 0.363 2.155 - 3TET C51 96 4.068 0.252 2.078 - 3TET C52 97 4.195 0.242 2.026 - 3TET C53 98 4.297 0.338 2.049 - 3TET O6 99 4.413 0.305 1.991 - 3TET C54 100 4.512 0.408 1.992 - 3TET C55 101 4.263 0.448 2.131 - 3TET C56 102 4.136 0.463 2.180 - 3TET C57 103 3.969 0.146 2.049 - 3TET C58 104 3.946 0.103 1.918 - 3TET C59 105 3.858 -0.000 1.882 - 3TET C60 106 3.777 -0.059 1.980 - 3TET C61 107 3.791 -0.020 2.114 - 3TET C62 108 3.887 0.081 2.145 - 3TET C63 109 3.706 -0.080 2.221 - 3TET N3 110 3.717 -0.023 2.351 - 3TET C64 111 3.758 -0.223 2.235 - 3TET C65 112 3.778 0.378 2.148 - 3TET C66 113 3.656 0.394 2.217 - 3TET H39 114 3.763 0.504 2.517 - 3TET H40 115 3.978 0.452 2.411 - 3TET H41 116 4.227 0.163 1.960 - 3TET H42 117 4.469 0.497 1.946 - 3TET H43 118 4.603 0.377 1.942 - 3TET H44 119 4.536 0.432 2.097 - 3TET H45 120 4.340 0.522 2.152 - 3TET H46 121 4.112 0.552 2.236 - 3TET H47 122 3.998 0.142 1.831 - 3TET H48 123 3.854 -0.035 1.780 - 3TET H49 124 3.701 -0.132 1.955 - 3TET H50 125 3.909 0.104 2.248 - 3TET H51 126 3.600 -0.081 2.193 - 3TET H52 127 3.788 -0.058 2.415 - 3TET H53 128 3.710 -0.273 2.320 - 3TET H54 129 3.867 -0.227 2.242 - 3TET H55 130 3.736 -0.278 2.143 - 3TET H56 131 3.786 0.331 2.051 - 3TET H57 132 3.574 0.366 2.152 - 4TET C67 133 3.633 0.074 2.401 - 4TET O7 134 3.529 0.104 2.341 - 4TET C68 135 3.665 0.134 2.531 - 4TET C69 136 3.572 0.201 2.606 - 4TET C70 137 3.607 0.248 2.727 - 4TET C71 138 3.731 0.247 2.785 - 4TET C72 139 3.758 0.317 2.910 - 4TET C73 140 3.852 0.268 3.005 - 4TET C74 141 3.885 0.353 3.117 - 4TET C75 142 3.822 0.474 3.141 - 4TET O8 143 3.862 0.548 3.255 - 4TET C76 144 3.818 0.681 3.272 - 4TET C77 145 3.732 0.521 3.044 - 4TET C78 146 3.698 0.447 2.929 - 4TET C79 147 3.920 0.135 2.991 - 4TET C80 148 4.047 0.110 3.040 - 4TET C81 149 4.098 -0.022 3.048 - 4TET C82 150 4.032 -0.128 3.002 - 4TET C83 151 3.902 -0.108 2.948 - 4TET C84 152 3.842 0.022 2.949 - 4TET C85 153 3.821 -0.228 2.896 - 4TET N4 154 3.794 -0.210 2.757 - 4TET C86 155 3.681 -0.232 2.975 - 4TET C87 156 3.837 0.190 2.703 - 4TET C88 157 3.797 0.131 2.583 - 4TET H58 158 3.472 0.209 2.565 - 4TET H59 159 3.529 0.308 2.773 - 4TET H60 160 3.950 0.310 3.192 - 4TET H61 161 3.871 0.723 3.357 - 4TET H62 162 3.709 0.689 3.288 - 4TET H63 163 3.845 0.741 3.185 - 4TET H64 164 3.688 0.619 3.059 - 4TET H65 165 3.631 0.497 2.860 - 4TET H66 166 4.114 0.183 3.085 - 4TET H67 167 4.195 -0.045 3.093 - 4TET H68 168 4.075 -0.228 3.001 - 4TET H69 169 3.740 0.025 2.913 - 4TET H70 170 3.864 -0.327 2.915 - 4TET H71 171 3.711 -0.156 2.732 - 4TET H72 172 3.609 -0.166 2.928 - 4TET H73 173 3.694 -0.200 3.080 - 4TET H74 174 3.642 -0.334 2.980 - 4TET H75 175 3.942 0.193 2.731 - 4TET H76 176 3.875 0.087 2.522 - 5CAP C89 177 4.178 1.873 2.348 - 5CAP O9 178 4.052 1.809 2.379 - 5CAP H77 179 4.256 1.843 2.418 - 5CAP H78 180 4.164 1.982 2.344 - 5CAP H79 181 4.202 1.851 2.243 - 6CAP C90 182 4.181 -0.191 2.622 - 6CAP C91 183 4.106 -0.317 2.599 - 6CAP C92 184 4.191 -0.436 2.643 - 6CAP C93 185 4.070 -0.341 2.451 - 6CAP O10 186 3.989 -0.317 2.681 - 6CAP C94 187 3.890 -0.228 2.663 - 6CAP O11 188 3.861 -0.173 2.557 - 6CAP H80 189 4.277 -0.203 2.570 - 6CAP H81 190 4.208 -0.176 2.727 - 6CAP H82 191 4.123 -0.102 2.595 - 6CAP H83 192 4.195 -0.440 2.752 - 6CAP H84 193 4.294 -0.433 2.607 - 6CAP H85 194 4.144 -0.527 2.606 - 6CAP H86 195 4.001 -0.424 2.439 - 6CAP H87 196 4.030 -0.249 2.408 - 6CAP H88 197 4.161 -0.359 2.392 - 4.33534 4.33534 4.33534 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238200.0 - 197 - 1TET C1 1 3.625 1.055 2.076 - 1TET O1 2 3.508 1.038 2.048 - 1TET C2 3 3.652 1.109 2.207 - 1TET C3 4 3.546 1.145 2.297 - 1TET C4 5 3.572 1.190 2.425 - 1TET C5 6 3.705 1.207 2.471 - 1TET C6 7 3.723 1.273 2.606 - 1TET C7 8 3.831 1.238 2.700 - 1TET C8 9 3.846 1.311 2.818 - 1TET C9 10 3.767 1.426 2.845 - 1TET O2 11 3.787 1.482 2.969 - 1TET C10 12 3.675 1.554 3.028 - 1TET C11 13 3.665 1.462 2.753 - 1TET C12 14 3.639 1.386 2.641 - 1TET C13 15 3.910 1.121 2.677 - 1TET C14 16 4.051 1.120 2.694 - 1TET C15 17 4.125 1.005 2.662 - 1TET C16 18 4.057 0.890 2.622 - 1TET C17 19 3.924 0.881 2.609 - 1TET C18 20 3.849 1.000 2.633 - 1TET C19 21 3.854 0.756 2.562 - 1TET N1 22 3.730 0.774 2.488 - 1TET C20 23 3.831 0.671 2.691 - 1TET C21 24 3.809 1.173 2.383 - 1TET C22 25 3.783 1.128 2.249 - 1TET H1 26 3.444 1.122 2.270 - 1TET H2 27 3.484 1.204 2.489 - 1TET H3 28 3.928 1.276 2.880 - 1TET H4 29 3.586 1.492 3.035 - 1TET H5 30 3.651 1.639 2.964 - 1TET H6 31 3.699 1.588 3.130 - 1TET H7 32 3.605 1.550 2.772 - 1TET H8 33 3.561 1.420 2.575 - 1TET H9 34 4.101 1.201 2.747 - 1TET H10 35 4.234 1.010 2.666 - 1TET H11 36 4.121 0.807 2.595 - 1TET H12 37 3.742 0.992 2.618 - 1TET H13 38 3.917 0.699 2.493 - 1TET H14 39 3.644 0.739 2.532 - 1TET H15 40 3.730 0.677 2.733 - 1TET H16 41 3.902 0.698 2.769 - 1TET H17 42 3.851 0.565 2.672 - 1TET H18 43 3.914 1.181 2.408 - 1TET H19 44 3.871 1.100 2.192 - 2TET C23 45 3.723 0.772 2.348 - 2TET O3 46 3.828 0.760 2.281 - 2TET C24 47 3.598 0.769 2.275 - 2TET C25 48 3.480 0.816 2.337 - 2TET C26 49 3.361 0.809 2.267 - 2TET C27 50 3.350 0.744 2.136 - 2TET C28 51 3.225 0.731 2.060 - 2TET C29 52 3.107 0.667 2.104 - 2TET C30 53 2.998 0.653 2.020 - 2TET C31 54 3.001 0.698 1.885 - 2TET O4 55 2.885 0.682 1.813 - 2TET C32 56 2.904 0.674 1.674 - 2TET C33 57 3.120 0.761 1.837 - 2TET C34 58 3.224 0.779 1.923 - 2TET C35 59 3.093 0.615 2.238 - 2TET C36 60 2.982 0.640 2.318 - 2TET C37 61 2.968 0.566 2.434 - 2TET C38 62 3.066 0.477 2.476 - 2TET C39 63 3.178 0.448 2.394 - 2TET C40 64 3.190 0.526 2.281 - 2TET C41 65 3.284 0.342 2.436 - 2TET N2 66 3.414 0.343 2.360 - 2TET C42 67 3.220 0.202 2.411 - 2TET C43 68 3.469 0.694 2.077 - 2TET C44 69 3.593 0.712 2.144 - 2TET H20 70 3.485 0.859 2.436 - 2TET H21 71 3.269 0.847 2.312 - 2TET H22 72 2.905 0.611 2.058 - 2TET H23 73 2.970 0.594 1.640 - 2TET H24 74 2.954 0.764 1.637 - 2TET H25 75 2.813 0.657 1.616 - 2TET H26 76 3.125 0.803 1.737 - 2TET H27 77 3.309 0.830 1.879 - 2TET H28 78 2.905 0.711 2.289 - 2TET H29 79 2.887 0.573 2.506 - 2TET H30 80 3.057 0.429 2.573 - 2TET H31 81 3.280 0.507 2.224 - 2TET H32 82 3.298 0.346 2.544 - 2TET H33 83 3.426 0.276 2.284 - 2TET H34 84 3.184 0.194 2.307 - 2TET H35 85 3.135 0.192 2.479 - 2TET H36 86 3.287 0.117 2.426 - 2TET H37 87 3.462 0.639 1.983 - 2TET H38 88 3.678 0.661 2.100 - 3TET C45 89 3.518 0.427 2.394 - 3TET O5 90 3.514 0.503 2.493 - 3TET C46 91 3.637 0.416 2.312 - 3TET C47 92 3.767 0.450 2.351 - 3TET C48 93 3.876 0.446 2.267 - 3TET C49 94 3.875 0.382 2.143 - 3TET C50 95 3.990 0.369 2.051 - 3TET C51 96 4.019 0.250 1.981 - 3TET C52 97 4.129 0.245 1.897 - 3TET C53 98 4.214 0.357 1.879 - 3TET O6 99 4.335 0.358 1.818 - 3TET C54 100 4.397 0.230 1.802 - 3TET C55 101 4.177 0.473 1.948 - 3TET C56 102 4.073 0.478 2.035 - 3TET C57 103 3.948 0.126 2.000 - 3TET C58 104 3.906 0.052 1.889 - 3TET C59 105 3.839 -0.073 1.902 - 3TET C60 106 3.804 -0.118 2.032 - 3TET C61 107 3.850 -0.046 2.141 - 3TET C62 108 3.922 0.075 2.125 - 3TET C63 109 3.810 -0.091 2.279 - 3TET N3 110 3.801 0.013 2.382 - 3TET C64 111 3.912 -0.189 2.335 - 3TET C65 112 3.748 0.337 2.104 - 3TET C66 113 3.634 0.348 2.188 - 3TET H39 114 3.780 0.496 2.448 - 3TET H40 115 3.969 0.490 2.301 - 3TET H41 116 4.161 0.151 1.854 - 3TET H42 117 4.484 0.249 1.740 - 3TET H43 118 4.337 0.167 1.735 - 3TET H44 119 4.426 0.186 1.898 - 3TET H45 120 4.247 0.556 1.941 - 3TET H46 121 4.059 0.575 2.082 - 3TET H47 122 3.920 0.095 1.790 - 3TET H48 123 3.809 -0.134 1.817 - 3TET H49 124 3.745 -0.208 2.050 - 3TET H50 125 3.947 0.137 2.211 - 3TET H51 126 3.716 -0.146 2.268 - 3TET H52 127 3.878 0.030 2.446 - 3TET H53 128 3.937 -0.268 2.263 - 3TET H54 129 3.870 -0.230 2.427 - 3TET H55 130 4.001 -0.133 2.367 - 3TET H56 131 3.728 0.292 2.008 - 3TET H57 132 3.542 0.308 2.146 - 4TET C67 133 3.675 0.061 2.419 - 4TET O7 134 3.580 0.026 2.355 - 4TET C68 135 3.658 0.142 2.539 - 4TET C69 136 3.536 0.149 2.611 - 4TET C70 137 3.526 0.231 2.726 - 4TET C71 138 3.629 0.308 2.766 - 4TET C72 139 3.601 0.393 2.882 - 4TET C73 140 3.685 0.399 2.995 - 4TET C74 141 3.660 0.488 3.103 - 4TET C75 142 3.542 0.568 3.108 - 4TET O8 143 3.528 0.652 3.212 - 4TET C76 144 3.473 0.780 3.185 - 4TET C77 145 3.460 0.562 2.997 - 4TET C78 146 3.485 0.472 2.886 - 4TET C79 147 3.805 0.308 3.002 - 4TET C80 148 3.933 0.353 3.049 - 4TET C81 149 4.044 0.273 3.057 - 4TET C82 150 4.031 0.136 3.033 - 4TET C83 151 3.910 0.088 2.980 - 4TET C84 152 3.800 0.168 2.968 - 4TET C85 153 3.900 -0.063 2.950 - 4TET N4 154 3.902 -0.076 2.803 - 4TET C86 155 3.762 -0.126 2.997 - 4TET C87 156 3.755 0.297 2.706 - 4TET C88 157 3.762 0.215 2.589 - 4TET H58 158 3.446 0.094 2.585 - 4TET H59 159 3.431 0.236 2.776 - 4TET H60 160 3.728 0.506 3.186 - 4TET H61 161 3.481 0.851 3.268 - 4TET H62 162 3.375 0.779 3.137 - 4TET H63 163 3.538 0.829 3.112 - 4TET H64 164 3.372 0.625 2.984 - 4TET H65 165 3.413 0.471 2.807 - 4TET H66 166 3.945 0.458 3.072 - 4TET H67 167 4.138 0.319 3.088 - 4TET H68 168 4.114 0.067 3.043 - 4TET H69 169 3.704 0.126 2.941 - 4TET H70 170 3.988 -0.113 2.989 - 4TET H71 171 3.812 -0.073 2.754 - 4TET H72 172 3.746 -0.093 3.101 - 4TET H73 173 3.766 -0.235 2.994 - 4TET H74 174 3.680 -0.093 2.931 - 4TET H75 175 3.841 0.349 2.746 - 4TET H76 176 3.858 0.213 2.539 - 5CAP C89 177 3.709 0.965 1.871 - 5CAP O9 178 3.733 1.031 1.996 - 5CAP H77 179 3.803 0.960 1.814 - 5CAP H78 180 3.643 1.021 1.802 - 5CAP H79 181 3.662 0.867 1.882 - 6CAP C90 182 4.275 -0.091 2.579 - 6CAP C91 183 4.245 -0.001 2.699 - 6CAP C92 184 4.231 0.147 2.649 - 6CAP C93 185 4.366 -0.016 2.794 - 6CAP O10 186 4.133 -0.040 2.779 - 6CAP C94 187 4.009 -0.047 2.721 - 6CAP O11 188 3.979 -0.049 2.601 - 6CAP H80 189 4.199 -0.081 2.500 - 6CAP H81 190 4.284 -0.197 2.604 - 6CAP H82 191 4.373 -0.066 2.535 - 6CAP H83 192 4.313 0.170 2.582 - 6CAP H84 193 4.229 0.220 2.730 - 6CAP H85 194 4.137 0.151 2.591 - 6CAP H86 195 4.463 0.020 2.756 - 6CAP H87 196 4.355 0.037 2.889 - 6CAP H88 197 4.384 -0.121 2.818 - 4.32807 4.32807 4.32807 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238800.0 - 197 - 1TET C1 1 3.429 1.107 2.105 - 1TET O1 2 3.309 1.099 2.104 - 1TET C2 3 3.495 1.163 2.227 - 1TET C3 4 3.416 1.199 2.335 - 1TET C4 5 3.468 1.255 2.452 - 1TET C5 6 3.610 1.273 2.467 - 1TET C6 7 3.672 1.322 2.588 - 1TET C7 8 3.801 1.277 2.635 - 1TET C8 9 3.863 1.339 2.743 - 1TET C9 10 3.801 1.442 2.814 - 1TET O2 11 3.870 1.492 2.920 - 1TET C10 12 3.799 1.575 3.013 - 1TET C11 13 3.668 1.475 2.781 - 1TET C12 14 3.608 1.418 2.666 - 1TET C13 15 3.882 1.172 2.577 - 1TET C14 16 4.014 1.199 2.534 - 1TET C15 17 4.085 1.099 2.476 - 1TET C16 18 4.027 0.970 2.450 - 1TET C17 19 3.899 0.943 2.498 - 1TET C18 20 3.829 1.045 2.569 - 1TET C19 21 3.847 0.803 2.493 - 1TET N1 22 3.718 0.789 2.415 - 1TET C20 23 3.820 0.747 2.635 - 1TET C21 24 3.684 1.251 2.352 - 1TET C22 25 3.633 1.183 2.243 - 1TET H1 26 3.307 1.193 2.331 - 1TET H2 27 3.405 1.292 2.533 - 1TET H3 28 3.964 1.315 2.776 - 1TET H4 29 3.714 1.529 3.062 - 1TET H5 30 3.767 1.672 2.972 - 1TET H6 31 3.873 1.606 3.087 - 1TET H7 32 3.609 1.549 2.832 - 1TET H8 33 3.509 1.447 2.629 - 1TET H9 34 4.070 1.291 2.539 - 1TET H10 35 4.187 1.121 2.444 - 1TET H11 36 4.088 0.889 2.412 - 1TET H12 37 3.732 1.018 2.611 - 1TET H13 38 3.928 0.744 2.450 - 1TET H14 39 3.630 0.807 2.463 - 1TET H15 40 3.742 0.800 2.690 - 1TET H16 41 3.911 0.746 2.694 - 1TET H17 42 3.794 0.642 2.618 - 1TET H18 43 3.790 1.272 2.354 - 1TET H19 44 3.704 1.159 2.165 - 2TET C23 45 3.712 0.781 2.279 - 2TET O3 46 3.812 0.804 2.212 - 2TET C24 47 3.585 0.748 2.205 - 2TET C25 48 3.469 0.782 2.274 - 2TET C26 49 3.347 0.762 2.213 - 2TET C27 50 3.330 0.713 2.084 - 2TET C28 51 3.198 0.692 2.016 - 2TET C29 52 3.083 0.631 2.077 - 2TET C30 53 2.967 0.613 2.009 - 2TET C31 54 2.953 0.652 1.874 - 2TET O4 55 2.827 0.642 1.818 - 2TET C32 56 2.781 0.751 1.742 - 2TET C33 57 3.064 0.701 1.813 - 2TET C34 58 3.184 0.726 1.880 - 2TET C35 59 3.090 0.574 2.214 - 2TET C36 60 3.005 0.630 2.311 - 2TET C37 61 3.002 0.569 2.437 - 2TET C38 62 3.098 0.475 2.477 - 2TET C39 63 3.179 0.418 2.385 - 2TET C40 64 3.180 0.471 2.249 - 2TET C41 65 3.277 0.315 2.435 - 2TET N2 66 3.403 0.315 2.363 - 2TET C42 67 3.217 0.173 2.415 - 2TET C43 68 3.452 0.674 2.022 - 2TET C44 69 3.577 0.685 2.079 - 2TET H20 70 3.481 0.825 2.373 - 2TET H21 71 3.258 0.780 2.272 - 2TET H22 72 2.882 0.559 2.051 - 2TET H23 73 2.673 0.743 1.748 - 2TET H24 74 2.816 0.743 1.638 - 2TET H25 75 2.809 0.850 1.781 - 2TET H26 76 3.058 0.732 1.709 - 2TET H27 77 3.262 0.777 1.824 - 2TET H28 78 2.929 0.705 2.299 - 2TET H29 79 2.935 0.616 2.509 - 2TET H30 80 3.097 0.445 2.581 - 2TET H31 81 3.249 0.430 2.176 - 2TET H32 82 3.302 0.328 2.540 - 2TET H33 83 3.422 0.245 2.291 - 2TET H34 84 3.196 0.149 2.310 - 2TET H35 85 3.123 0.167 2.470 - 2TET H36 86 3.277 0.091 2.454 - 2TET H37 87 3.444 0.638 1.920 - 2TET H38 88 3.667 0.651 2.031 - 3TET C45 89 3.505 0.410 2.385 - 3TET O5 90 3.490 0.491 2.468 - 3TET C46 91 3.628 0.405 2.306 - 3TET C47 92 3.753 0.458 2.358 - 3TET C48 93 3.865 0.448 2.279 - 3TET C49 94 3.860 0.402 2.149 - 3TET C50 95 3.983 0.393 2.067 - 3TET C51 96 4.036 0.270 2.023 - 3TET C52 97 4.162 0.275 1.959 - 3TET C53 98 4.234 0.395 1.936 - 3TET O6 99 4.350 0.385 1.859 - 3TET C54 100 4.411 0.505 1.813 - 3TET C55 101 4.183 0.508 1.988 - 3TET C56 102 4.057 0.509 2.051 - 3TET C57 103 3.969 0.135 2.033 - 3TET C58 104 3.956 0.053 1.921 - 3TET C59 105 3.903 -0.081 1.938 - 3TET C60 106 3.851 -0.121 2.060 - 3TET C61 107 3.859 -0.036 2.171 - 3TET C62 108 3.919 0.086 2.162 - 3TET C63 109 3.797 -0.085 2.303 - 3TET N3 110 3.801 0.009 2.416 - 3TET C64 111 3.870 -0.209 2.354 - 3TET C65 112 3.737 0.353 2.101 - 3TET C66 113 3.623 0.359 2.171 - 3TET H39 114 3.756 0.498 2.459 - 3TET H40 115 3.963 0.482 2.311 - 3TET H41 116 4.207 0.181 1.933 - 3TET H42 117 4.349 0.544 1.732 - 3TET H43 118 4.513 0.486 1.777 - 3TET H44 119 4.419 0.580 1.892 - 3TET H45 120 4.232 0.604 1.978 - 3TET H46 121 4.017 0.602 2.091 - 3TET H47 122 3.989 0.085 1.823 - 3TET H48 123 3.909 -0.152 1.856 - 3TET H49 124 3.809 -0.219 2.071 - 3TET H50 125 3.922 0.148 2.251 - 3TET H51 126 3.693 -0.106 2.278 - 3TET H52 127 3.880 0.008 2.480 - 3TET H53 128 3.815 -0.244 2.441 - 3TET H54 129 3.975 -0.184 2.373 - 3TET H55 130 3.870 -0.282 2.272 - 3TET H56 131 3.734 0.309 2.002 - 3TET H57 132 3.532 0.323 2.125 - 4TET C67 133 3.689 0.081 2.452 - 4TET O7 134 3.581 0.072 2.390 - 4TET C68 135 3.700 0.171 2.569 - 4TET C69 136 3.589 0.215 2.643 - 4TET C70 137 3.610 0.310 2.743 - 4TET C71 138 3.732 0.347 2.788 - 4TET C72 139 3.745 0.446 2.899 - 4TET C73 140 3.832 0.441 3.006 - 4TET C74 141 3.838 0.547 3.101 - 4TET C75 142 3.744 0.648 3.098 - 4TET O8 143 3.732 0.736 3.203 - 4TET C76 144 3.814 0.716 3.322 - 4TET C77 145 3.666 0.662 2.983 - 4TET C78 146 3.676 0.568 2.882 - 4TET C79 147 3.923 0.325 3.026 - 4TET C80 148 4.046 0.349 3.085 - 4TET C81 149 4.128 0.234 3.107 - 4TET C82 150 4.092 0.106 3.066 - 4TET C83 151 3.968 0.086 3.011 - 4TET C84 152 3.880 0.195 3.004 - 4TET C85 153 3.918 -0.055 2.972 - 4TET N4 154 3.901 -0.056 2.829 - 4TET C86 155 3.791 -0.099 3.039 - 4TET C87 156 3.843 0.297 2.726 - 4TET C88 157 3.824 0.206 2.620 - 4TET H58 158 3.484 0.198 2.617 - 4TET H59 159 3.523 0.350 2.795 - 4TET H60 160 3.910 0.539 3.183 - 4TET H61 161 3.815 0.613 3.360 - 4TET H62 162 3.776 0.780 3.401 - 4TET H63 163 3.918 0.741 3.301 - 4TET H64 164 3.595 0.743 2.977 - 4TET H65 165 3.618 0.574 2.791 - 4TET H66 166 4.095 0.443 3.106 - 4TET H67 167 4.225 0.245 3.155 - 4TET H68 168 4.159 0.021 3.077 - 4TET H69 169 3.779 0.176 2.970 - 4TET H70 170 3.999 -0.122 3.002 - 4TET H71 171 3.846 0.018 2.786 - 4TET H72 172 3.713 -0.022 3.035 - 4TET H73 173 3.808 -0.117 3.146 - 4TET H74 174 3.761 -0.188 2.982 - 4TET H75 175 3.941 0.336 2.753 - 4TET H76 176 3.923 0.175 2.587 - 5CAP C89 177 3.436 1.017 1.884 - 5CAP O9 178 3.508 1.064 2.003 - 5CAP H77 179 3.359 0.951 1.924 - 5CAP H78 180 3.503 0.962 1.818 - 5CAP H79 181 3.387 1.099 1.831 - 6CAP C90 182 4.060 -0.370 2.638 - 6CAP C91 183 4.163 -0.270 2.699 - 6CAP C92 184 4.246 -0.198 2.591 - 6CAP C93 185 4.255 -0.349 2.791 - 6CAP O10 186 4.089 -0.185 2.793 - 6CAP C94 187 4.003 -0.100 2.746 - 6CAP O11 188 4.001 -0.055 2.631 - 6CAP H80 189 3.979 -0.317 2.586 - 6CAP H81 190 4.022 -0.439 2.713 - 6CAP H82 191 4.112 -0.429 2.562 - 6CAP H83 192 4.313 -0.124 2.636 - 6CAP H84 193 4.175 -0.151 2.522 - 6CAP H85 194 4.304 -0.273 2.538 - 6CAP H86 195 4.307 -0.431 2.739 - 6CAP H87 196 4.333 -0.279 2.824 - 6CAP H88 197 4.199 -0.386 2.876 - 4.33485 4.33485 4.33485 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 239600.0 - 197 - 1TET C1 1 4.312 1.311 2.254 - 1TET O1 2 4.354 1.209 2.199 - 1TET C2 3 4.175 1.320 2.309 - 1TET C3 4 4.087 1.210 2.297 - 1TET C4 5 3.962 1.221 2.362 - 1TET C5 6 3.921 1.336 2.424 - 1TET C6 7 3.789 1.342 2.494 - 1TET C7 8 3.738 1.243 2.578 - 1TET C8 9 3.605 1.256 2.629 - 1TET C9 10 3.532 1.368 2.606 - 1TET O2 11 3.404 1.396 2.649 - 1TET C10 12 3.359 1.314 2.757 - 1TET C11 13 3.587 1.477 2.531 - 1TET C12 14 3.715 1.465 2.482 - 1TET C13 15 3.819 1.124 2.620 - 1TET C14 16 3.940 1.155 2.675 - 1TET C15 17 4.022 1.047 2.712 - 1TET C16 18 3.976 0.911 2.695 - 1TET C17 19 3.855 0.886 2.636 - 1TET C18 20 3.776 0.996 2.601 - 1TET C19 21 3.820 0.740 2.594 - 1TET N1 22 3.711 0.737 2.503 - 1TET C20 23 3.804 0.660 2.716 - 1TET C21 24 4.002 1.447 2.422 - 1TET C22 25 4.131 1.439 2.369 - 1TET H1 26 4.119 1.124 2.240 - 1TET H2 27 3.895 1.135 2.370 - 1TET H3 28 3.554 1.177 2.683 - 1TET H4 29 3.438 1.307 2.834 - 1TET H5 30 3.330 1.213 2.728 - 1TET H6 31 3.278 1.364 2.810 - 1TET H7 32 3.529 1.567 2.516 - 1TET H8 33 3.751 1.544 2.416 - 1TET H9 34 3.977 1.255 2.691 - 1TET H10 35 4.117 1.070 2.759 - 1TET H11 36 4.051 0.835 2.715 - 1TET H12 37 3.674 0.986 2.563 - 1TET H13 38 3.909 0.704 2.539 - 1TET H14 39 3.624 0.690 2.533 - 1TET H15 40 3.768 0.559 2.695 - 1TET H16 41 3.727 0.701 2.781 - 1TET H17 42 3.893 0.645 2.777 - 1TET H18 43 3.972 1.539 2.471 - 1TET H19 44 4.200 1.522 2.383 - 2TET C23 45 3.722 0.753 2.365 - 2TET O3 46 3.833 0.757 2.308 - 2TET C24 47 3.601 0.750 2.278 - 2TET C25 48 3.597 0.694 2.150 - 2TET C26 49 3.483 0.687 2.070 - 2TET C27 50 3.365 0.735 2.121 - 2TET C28 51 3.241 0.722 2.033 - 2TET C29 52 3.116 0.671 2.085 - 2TET C30 53 3.008 0.671 2.001 - 2TET C31 54 3.009 0.711 1.867 - 2TET O4 55 2.904 0.690 1.787 - 2TET C32 56 2.897 0.751 1.657 - 2TET C33 57 3.134 0.765 1.819 - 2TET C34 58 3.248 0.768 1.899 - 2TET C35 59 3.108 0.615 2.221 - 2TET C36 60 3.005 0.646 2.308 - 2TET C37 61 3.002 0.592 2.437 - 2TET C38 62 3.092 0.493 2.474 - 2TET C39 63 3.192 0.453 2.386 - 2TET C40 64 3.200 0.512 2.259 - 2TET C41 65 3.287 0.342 2.435 - 2TET N2 66 3.409 0.338 2.360 - 2TET C42 67 3.210 0.214 2.399 - 2TET C43 68 3.362 0.788 2.253 - 2TET C44 69 3.477 0.794 2.328 - 2TET H20 70 3.687 0.662 2.100 - 2TET H21 71 3.495 0.652 1.968 - 2TET H22 72 2.914 0.633 2.041 - 2TET H23 73 2.962 0.687 1.596 - 2TET H24 74 2.926 0.856 1.646 - 2TET H25 75 2.800 0.731 1.610 - 2TET H26 76 3.144 0.796 1.715 - 2TET H27 77 3.341 0.803 1.856 - 2TET H28 78 2.930 0.720 2.286 - 2TET H29 79 2.918 0.613 2.501 - 2TET H30 80 3.080 0.447 2.571 - 2TET H31 81 3.269 0.476 2.184 - 2TET H32 82 3.313 0.346 2.542 - 2TET H33 83 3.404 0.299 2.266 - 2TET H34 84 3.120 0.207 2.462 - 2TET H35 85 3.274 0.125 2.408 - 2TET H36 86 3.174 0.218 2.296 - 2TET H37 87 3.267 0.823 2.292 - 2TET H38 88 3.470 0.831 2.429 - 3TET C45 89 3.525 0.408 2.396 - 3TET O5 90 3.526 0.481 2.493 - 3TET C46 91 3.651 0.396 2.315 - 3TET C47 92 3.770 0.439 2.366 - 3TET C48 93 3.890 0.431 2.297 - 3TET C49 94 3.892 0.372 2.176 - 3TET C50 95 4.017 0.369 2.097 - 3TET C51 96 4.053 0.252 2.021 - 3TET C52 97 4.158 0.265 1.929 - 3TET C53 98 4.224 0.388 1.911 - 3TET O6 99 4.318 0.393 1.806 - 3TET C54 100 4.379 0.526 1.774 - 3TET C55 101 4.192 0.501 1.983 - 3TET C56 102 4.094 0.485 2.085 - 3TET C57 103 3.993 0.120 2.032 - 3TET C58 104 3.948 0.052 1.917 - 3TET C59 105 3.884 -0.074 1.925 - 3TET C60 106 3.869 -0.126 2.055 - 3TET C61 107 3.911 -0.062 2.173 - 3TET C62 108 3.971 0.063 2.158 - 3TET C63 109 3.905 -0.128 2.311 - 3TET N3 110 3.818 -0.037 2.387 - 3TET C64 111 4.037 -0.158 2.382 - 3TET C65 112 3.769 0.328 2.114 - 3TET C66 113 3.654 0.345 2.181 - 3TET H39 114 3.774 0.480 2.466 - 3TET H40 115 3.983 0.473 2.337 - 3TET H41 116 4.191 0.179 1.871 - 3TET H42 117 4.416 0.524 1.672 - 3TET H43 118 4.460 0.554 1.841 - 3TET H44 119 4.301 0.602 1.778 - 3TET H45 120 4.243 0.597 1.981 - 3TET H46 121 4.065 0.576 2.136 - 3TET H47 122 3.958 0.101 1.821 - 3TET H48 123 3.849 -0.121 1.834 - 3TET H49 124 3.821 -0.223 2.070 - 3TET H50 125 4.001 0.116 2.248 - 3TET H51 126 3.864 -0.227 2.291 - 3TET H52 127 3.866 0.018 2.459 - 3TET H53 128 4.103 -0.072 2.372 - 3TET H54 129 4.076 -0.244 2.327 - 3TET H55 130 4.016 -0.181 2.486 - 3TET H56 131 3.763 0.279 2.016 - 3TET H57 132 3.560 0.312 2.139 - 4TET C67 133 3.678 -0.047 2.400 - 4TET O7 134 3.625 -0.123 2.325 - 4TET C68 135 3.609 0.020 2.511 - 4TET C69 136 3.482 -0.031 2.552 - 4TET C70 137 3.422 0.014 2.669 - 4TET C71 138 3.471 0.126 2.735 - 4TET C72 139 3.408 0.181 2.853 - 4TET C73 140 3.467 0.189 2.982 - 4TET C74 141 3.386 0.234 3.089 - 4TET C75 142 3.245 0.257 3.078 - 4TET O8 143 3.169 0.271 3.189 - 4TET C76 144 3.033 0.217 3.175 - 4TET C77 145 3.194 0.262 2.945 - 4TET C78 146 3.277 0.232 2.834 - 4TET C79 147 3.613 0.164 3.008 - 4TET C80 148 3.688 0.262 3.076 - 4TET C81 149 3.825 0.253 3.094 - 4TET C82 150 3.889 0.140 3.034 - 4TET C83 151 3.817 0.037 2.967 - 4TET C84 152 3.679 0.049 2.960 - 4TET C85 153 3.893 -0.076 2.905 - 4TET N4 154 3.912 -0.058 2.759 - 4TET C86 155 3.815 -0.214 2.921 - 4TET C87 156 3.590 0.189 2.692 - 4TET C88 157 3.661 0.137 2.580 - 4TET H58 158 3.441 -0.117 2.499 - 4TET H59 159 3.327 -0.021 2.710 - 4TET H60 160 3.427 0.239 3.189 - 4TET H61 161 3.018 0.136 3.104 - 4TET H62 162 2.967 0.302 3.152 - 4TET H63 163 3.005 0.176 3.273 - 4TET H64 164 3.092 0.298 2.937 - 4TET H65 165 3.228 0.234 2.737 - 4TET H66 166 3.629 0.348 3.107 - 4TET H67 167 3.882 0.330 3.145 - 4TET H68 168 3.994 0.141 3.060 - 4TET H69 169 3.625 -0.027 2.905 - 4TET H70 170 3.988 -0.089 2.956 - 4TET H71 171 3.831 -0.018 2.713 - 4TET H72 172 3.791 -0.234 3.026 - 4TET H73 173 3.881 -0.294 2.886 - 4TET H74 174 3.721 -0.217 2.864 - 4TET H75 175 3.631 0.269 2.752 - 4TET H76 176 3.759 0.175 2.554 - 5CAP C89 177 4.510 1.426 2.192 - 5CAP O9 178 4.381 1.431 2.253 - 5CAP H77 179 4.567 1.487 2.262 - 5CAP H78 180 4.510 1.472 2.093 - 5CAP H79 181 4.563 1.330 2.185 - 6CAP C90 182 4.133 0.288 2.759 - 6CAP C91 183 4.213 0.153 2.762 - 6CAP C92 184 4.312 0.155 2.878 - 6CAP C93 185 4.290 0.135 2.632 - 6CAP O10 186 4.126 0.045 2.794 - 6CAP C94 187 4.020 0.019 2.720 - 6CAP O11 188 3.995 0.066 2.612 - 6CAP H80 189 4.204 0.371 2.757 - 6CAP H81 190 4.069 0.284 2.848 - 6CAP H82 191 4.069 0.294 2.671 - 6CAP H83 192 4.255 0.135 2.970 - 6CAP H84 193 4.365 0.249 2.891 - 6CAP H85 194 4.387 0.074 2.871 - 6CAP H86 195 4.305 0.029 2.608 - 6CAP H87 196 4.237 0.171 2.543 - 6CAP H88 197 4.385 0.186 2.645 - 4.32777 4.32777 4.32777 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240000.0 - 197 - 1TET C1 1 3.901 1.549 2.196 - 1TET O1 2 3.902 1.487 2.093 - 1TET C2 3 3.833 1.486 2.308 - 1TET C3 4 3.780 1.357 2.301 - 1TET C4 5 3.715 1.296 2.414 - 1TET C5 6 3.698 1.367 2.535 - 1TET C6 7 3.632 1.310 2.656 - 1TET C7 8 3.662 1.187 2.719 - 1TET C8 9 3.590 1.148 2.834 - 1TET C9 10 3.483 1.227 2.883 - 1TET O2 11 3.406 1.195 2.994 - 1TET C10 12 3.435 1.069 3.044 - 1TET C11 13 3.452 1.347 2.814 - 1TET C12 14 3.531 1.389 2.710 - 1TET C13 15 3.776 1.104 2.673 - 1TET C14 16 3.906 1.166 2.692 - 1TET C15 17 4.022 1.098 2.662 - 1TET C16 18 4.014 0.968 2.616 - 1TET C17 19 3.886 0.901 2.607 - 1TET C18 20 3.767 0.974 2.631 - 1TET C19 21 3.887 0.756 2.571 - 1TET N1 22 3.780 0.725 2.476 - 1TET C20 23 3.850 0.670 2.690 - 1TET C21 24 3.751 1.498 2.540 - 1TET C22 25 3.818 1.556 2.430 - 1TET H1 26 3.789 1.300 2.209 - 1TET H2 27 3.692 1.189 2.405 - 1TET H3 28 3.617 1.053 2.879 - 1TET H4 29 3.364 1.048 3.126 - 1TET H5 30 3.535 1.059 3.087 - 1TET H6 31 3.428 0.987 2.972 - 1TET H7 32 3.369 1.410 2.848 - 1TET H8 33 3.508 1.483 2.663 - 1TET H9 34 3.915 1.265 2.735 - 1TET H10 35 4.120 1.145 2.664 - 1TET H11 36 4.105 0.913 2.596 - 1TET H12 37 3.671 0.922 2.634 - 1TET H13 38 3.985 0.725 2.535 - 1TET H14 39 3.695 0.683 2.512 - 1TET H15 40 3.924 0.679 2.769 - 1TET H16 41 3.844 0.561 2.676 - 1TET H17 42 3.755 0.704 2.731 - 1TET H18 43 3.744 1.552 2.634 - 1TET H19 44 3.851 1.657 2.449 - 2TET C23 45 3.793 0.751 2.338 - 2TET O3 46 3.899 0.783 2.288 - 2TET C24 47 3.670 0.754 2.257 - 2TET C25 48 3.668 0.702 2.129 - 2TET C26 49 3.548 0.709 2.054 - 2TET C27 50 3.429 0.766 2.101 - 2TET C28 51 3.308 0.768 2.021 - 2TET C29 52 3.185 0.722 2.073 - 2TET C30 53 3.070 0.720 1.994 - 2TET C31 54 3.075 0.747 1.861 - 2TET O4 55 2.953 0.747 1.798 - 2TET C32 56 2.939 0.802 1.664 - 2TET C33 57 3.198 0.785 1.804 - 2TET C34 58 3.309 0.801 1.882 - 2TET C35 59 3.173 0.671 2.211 - 2TET C36 60 3.071 0.724 2.296 - 2TET C37 61 3.050 0.673 2.427 - 2TET C38 62 3.121 0.557 2.463 - 2TET C39 63 3.225 0.510 2.387 - 2TET C40 64 3.249 0.561 2.262 - 2TET C41 65 3.305 0.395 2.447 - 2TET N2 66 3.432 0.358 2.376 - 2TET C42 67 3.219 0.270 2.457 - 2TET C43 68 3.443 0.826 2.228 - 2TET C44 69 3.558 0.823 2.308 - 2TET H20 70 3.761 0.652 2.101 - 2TET H21 71 3.538 0.669 1.954 - 2TET H22 72 2.976 0.690 2.037 - 2TET H23 73 2.832 0.808 1.640 - 2TET H24 74 3.006 0.749 1.596 - 2TET H25 75 2.969 0.907 1.663 - 2TET H26 76 3.205 0.810 1.698 - 2TET H27 77 3.398 0.835 1.828 - 2TET H28 78 3.010 0.807 2.261 - 2TET H29 79 2.978 0.715 2.496 - 2TET H30 80 3.105 0.516 2.562 - 2TET H31 81 3.337 0.533 2.206 - 2TET H32 82 3.325 0.422 2.551 - 2TET H33 83 3.429 0.299 2.293 - 2TET H34 84 3.200 0.235 2.355 - 2TET H35 85 3.121 0.295 2.501 - 2TET H36 86 3.269 0.194 2.517 - 2TET H37 87 3.356 0.874 2.272 - 2TET H38 88 3.558 0.876 2.402 - 3TET C45 89 3.552 0.421 2.393 - 3TET O5 90 3.564 0.494 2.491 - 3TET C46 91 3.663 0.394 2.299 - 3TET C47 92 3.793 0.419 2.346 - 3TET C48 93 3.906 0.400 2.267 - 3TET C49 94 3.887 0.359 2.132 - 3TET C50 95 4.000 0.351 2.029 - 3TET C51 96 4.035 0.233 1.950 - 3TET C52 97 4.140 0.240 1.854 - 3TET C53 98 4.210 0.362 1.840 - 3TET O6 99 4.300 0.389 1.742 - 3TET C54 100 4.348 0.282 1.664 - 3TET C55 101 4.181 0.476 1.916 - 3TET C56 102 4.078 0.466 2.010 - 3TET C57 103 3.964 0.107 1.970 - 3TET C58 104 3.892 0.048 1.865 - 3TET C59 105 3.815 -0.072 1.881 - 3TET C60 106 3.808 -0.132 2.010 - 3TET C61 107 3.870 -0.071 2.115 - 3TET C62 108 3.945 0.046 2.093 - 3TET C63 109 3.864 -0.139 2.249 - 3TET N3 110 3.805 -0.049 2.351 - 3TET C64 111 4.005 -0.187 2.282 - 3TET C65 112 3.758 0.335 2.083 - 3TET C66 113 3.641 0.347 2.167 - 3TET H39 114 3.798 0.450 2.450 - 3TET H40 115 4.004 0.419 2.311 - 3TET H41 116 4.162 0.156 1.789 - 3TET H42 117 4.414 0.325 1.589 - 3TET H43 118 4.278 0.217 1.611 - 3TET H44 119 4.404 0.217 1.731 - 3TET H45 120 4.238 0.567 1.907 - 3TET H46 121 4.069 0.556 2.071 - 3TET H47 122 3.907 0.096 1.769 - 3TET H48 123 3.760 -0.122 1.801 - 3TET H49 124 3.754 -0.225 2.022 - 3TET H50 125 3.985 0.100 2.178 - 3TET H51 126 3.799 -0.226 2.258 - 3TET H52 127 3.870 -0.022 2.425 - 3TET H53 128 4.050 -0.248 2.204 - 3TET H54 129 4.005 -0.252 2.369 - 3TET H55 130 4.068 -0.099 2.301 - 3TET H56 131 3.746 0.296 1.982 - 3TET H57 132 3.542 0.323 2.129 - 4TET C67 133 3.668 -0.028 2.369 - 4TET O7 134 3.590 -0.087 2.291 - 4TET C68 135 3.629 0.043 2.493 - 4TET C69 136 3.502 0.021 2.553 - 4TET C70 137 3.465 0.088 2.674 - 4TET C71 138 3.546 0.186 2.734 - 4TET C72 139 3.498 0.261 2.855 - 4TET C73 140 3.580 0.334 2.948 - 4TET C74 141 3.526 0.408 3.053 - 4TET C75 142 3.388 0.435 3.058 - 4TET O8 143 3.323 0.522 3.144 - 4TET C76 144 3.403 0.602 3.228 - 4TET C77 145 3.303 0.371 2.967 - 4TET C78 146 3.357 0.291 2.866 - 4TET C79 147 3.728 0.314 2.964 - 4TET C80 148 3.826 0.417 2.991 - 4TET C81 149 3.959 0.391 3.021 - 4TET C82 150 4.009 0.264 3.018 - 4TET C83 151 3.922 0.156 2.986 - 4TET C84 152 3.786 0.184 2.960 - 4TET C85 153 3.971 0.014 2.957 - 4TET N4 154 3.938 -0.018 2.822 - 4TET C86 155 3.908 -0.098 3.044 - 4TET C87 156 3.674 0.209 2.668 - 4TET C88 157 3.716 0.135 2.555 - 4TET H58 158 3.435 -0.052 2.510 - 4TET H59 159 3.365 0.058 2.707 - 4TET H60 160 3.588 0.446 3.134 - 4TET H61 161 3.351 0.683 3.280 - 4TET H62 162 3.481 0.653 3.170 - 4TET H63 163 3.454 0.544 3.306 - 4TET H64 164 3.197 0.396 2.963 - 4TET H65 165 3.291 0.261 2.785 - 4TET H66 166 3.783 0.517 2.987 - 4TET H67 167 4.029 0.472 3.042 - 4TET H68 168 4.115 0.252 3.041 - 4TET H69 169 3.729 0.093 2.943 - 4TET H70 170 4.079 0.005 2.972 - 4TET H71 171 3.841 -0.011 2.791 - 4TET H72 172 3.799 -0.096 3.039 - 4TET H73 173 3.937 -0.091 3.148 - 4TET H74 174 3.949 -0.188 2.997 - 4TET H75 175 3.737 0.291 2.703 - 4TET H76 176 3.812 0.152 2.505 - 5CAP C89 177 4.026 1.723 2.110 - 5CAP O9 178 3.951 1.673 2.217 - 5CAP H77 179 3.970 1.740 2.018 - 5CAP H78 180 4.114 1.660 2.092 - 5CAP H79 181 4.061 1.821 2.146 - 6CAP C90 182 4.259 -0.195 2.584 - 6CAP C91 183 4.201 -0.253 2.706 - 6CAP C92 184 4.310 -0.307 2.795 - 6CAP C93 185 4.113 -0.374 2.671 - 6CAP O10 186 4.123 -0.151 2.779 - 6CAP C94 187 4.009 -0.093 2.737 - 6CAP O11 188 3.971 -0.090 2.618 - 6CAP H80 189 4.330 -0.264 2.536 - 6CAP H81 190 4.316 -0.104 2.604 - 6CAP H82 191 4.186 -0.164 2.508 - 6CAP H83 192 4.374 -0.228 2.834 - 6CAP H84 193 4.373 -0.372 2.732 - 6CAP H85 194 4.264 -0.361 2.879 - 6CAP H86 195 4.049 -0.400 2.756 - 6CAP H87 196 4.052 -0.341 2.588 - 6CAP H88 197 4.167 -0.465 2.642 - 4.32112 4.32112 4.32112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 241200.0 - 197 - 1TET C1 1 3.412 1.134 2.170 - 1TET O1 2 3.288 1.145 2.171 - 1TET C2 3 3.486 1.160 2.299 - 1TET C3 4 3.423 1.153 2.427 - 1TET C4 5 3.490 1.182 2.543 - 1TET C5 6 3.626 1.219 2.539 - 1TET C6 7 3.684 1.266 2.667 - 1TET C7 8 3.818 1.230 2.703 - 1TET C8 9 3.873 1.282 2.821 - 1TET C9 10 3.804 1.373 2.898 - 1TET O2 11 3.847 1.438 3.011 - 1TET C10 12 3.937 1.368 3.097 - 1TET C11 13 3.669 1.400 2.869 - 1TET C12 14 3.608 1.350 2.756 - 1TET C13 15 3.899 1.125 2.632 - 1TET C14 16 4.029 1.147 2.592 - 1TET C15 17 4.105 1.035 2.542 - 1TET C16 18 4.044 0.907 2.533 - 1TET C17 19 3.917 0.887 2.578 - 1TET C18 20 3.845 1.001 2.629 - 1TET C19 21 3.855 0.751 2.564 - 1TET N1 22 3.744 0.765 2.475 - 1TET C20 23 3.808 0.692 2.688 - 1TET C21 24 3.689 1.230 2.409 - 1TET C22 25 3.618 1.199 2.293 - 1TET H1 26 3.319 1.122 2.432 - 1TET H2 27 3.433 1.176 2.636 - 1TET H3 28 3.974 1.247 2.841 - 1TET H4 29 4.034 1.371 3.046 - 1TET H5 30 3.908 1.264 3.119 - 1TET H6 31 3.942 1.421 3.191 - 1TET H7 32 3.618 1.470 2.934 - 1TET H8 33 3.510 1.387 2.728 - 1TET H9 34 4.078 1.243 2.600 - 1TET H10 35 4.205 1.055 2.507 - 1TET H11 36 4.100 0.829 2.484 - 1TET H12 37 3.746 1.001 2.674 - 1TET H13 38 3.927 0.684 2.516 - 1TET H14 39 3.650 0.749 2.509 - 1TET H15 40 3.894 0.685 2.756 - 1TET H16 41 3.766 0.591 2.677 - 1TET H17 42 3.737 0.756 2.742 - 1TET H18 43 3.792 1.263 2.399 - 1TET H19 44 3.671 1.215 2.200 - 2TET C23 45 3.758 0.765 2.336 - 2TET O3 46 3.865 0.768 2.288 - 2TET C24 47 3.638 0.758 2.254 - 2TET C25 48 3.522 0.830 2.288 - 2TET C26 49 3.399 0.809 2.216 - 2TET C27 50 3.396 0.725 2.104 - 2TET C28 51 3.279 0.703 2.019 - 2TET C29 52 3.151 0.673 2.070 - 2TET C30 53 3.049 0.653 1.979 - 2TET C31 54 3.069 0.655 1.842 - 2TET O4 55 2.958 0.639 1.767 - 2TET C32 56 2.979 0.647 1.626 - 2TET C33 57 3.198 0.694 1.794 - 2TET C34 58 3.299 0.711 1.882 - 2TET C35 59 3.127 0.644 2.211 - 2TET C36 60 3.016 0.705 2.279 - 2TET C37 61 2.998 0.680 2.410 - 2TET C38 62 3.085 0.585 2.484 - 2TET C39 63 3.188 0.516 2.412 - 2TET C40 64 3.214 0.559 2.277 - 2TET C41 65 3.261 0.402 2.476 - 2TET N2 66 3.383 0.372 2.405 - 2TET C42 67 3.170 0.281 2.474 - 2TET C43 68 3.520 0.656 2.074 - 2TET C44 69 3.633 0.668 2.143 - 2TET H20 70 3.521 0.893 2.377 - 2TET H21 71 3.314 0.870 2.247 - 2TET H22 72 2.952 0.619 2.014 - 2TET H23 73 3.050 0.574 1.586 - 2TET H24 74 3.022 0.744 1.601 - 2TET H25 75 2.883 0.640 1.573 - 2TET H26 76 3.214 0.705 1.687 - 2TET H27 77 3.398 0.733 1.846 - 2TET H28 78 2.943 0.760 2.220 - 2TET H29 79 2.917 0.724 2.467 - 2TET H30 80 3.066 0.559 2.587 - 2TET H31 81 3.291 0.517 2.213 - 2TET H32 82 3.296 0.436 2.574 - 2TET H33 83 3.373 0.302 2.331 - 2TET H34 84 3.215 0.203 2.535 - 2TET H35 85 3.150 0.252 2.371 - 2TET H36 86 3.079 0.314 2.524 - 2TET H37 87 3.522 0.597 1.983 - 2TET H38 88 3.721 0.612 2.115 - 3TET C45 89 3.507 0.431 2.410 - 3TET O5 90 3.519 0.521 2.495 - 3TET C46 91 3.608 0.384 2.318 - 3TET C47 92 3.738 0.425 2.337 - 3TET C48 93 3.839 0.396 2.246 - 3TET C49 94 3.815 0.324 2.127 - 3TET C50 95 3.917 0.308 2.026 - 3TET C51 96 3.959 0.187 1.971 - 3TET C52 97 4.059 0.183 1.877 - 3TET C53 98 4.128 0.297 1.833 - 3TET O6 99 4.210 0.291 1.727 - 3TET C54 100 4.271 0.408 1.677 - 3TET C55 101 4.088 0.415 1.891 - 3TET C56 102 3.985 0.422 1.985 - 3TET C57 103 3.884 0.061 1.999 - 3TET C58 104 3.824 -0.013 1.899 - 3TET C59 105 3.744 -0.124 1.920 - 3TET C60 106 3.722 -0.169 2.052 - 3TET C61 107 3.782 -0.098 2.161 - 3TET C62 108 3.868 0.012 2.131 - 3TET C63 109 3.768 -0.148 2.304 - 3TET N3 110 3.770 -0.038 2.404 - 3TET C64 111 3.877 -0.241 2.340 - 3TET C65 112 3.687 0.273 2.114 - 3TET C66 113 3.581 0.306 2.204 - 3TET H39 114 3.763 0.489 2.422 - 3TET H40 115 3.941 0.421 2.272 - 3TET H41 116 4.096 0.094 1.826 - 3TET H42 117 4.182 0.462 1.642 - 3TET H43 118 4.334 0.384 1.590 - 3TET H44 119 4.328 0.467 1.749 - 3TET H45 120 4.142 0.508 1.870 - 3TET H46 121 3.957 0.518 2.029 - 3TET H47 122 3.833 0.021 1.797 - 3TET H48 123 3.680 -0.160 1.839 - 3TET H49 124 3.652 -0.251 2.059 - 3TET H50 125 3.923 0.063 2.210 - 3TET H51 126 3.676 -0.207 2.315 - 3TET H52 127 3.843 -0.038 2.475 - 3TET H53 128 3.966 -0.183 2.372 - 3TET H54 129 3.896 -0.314 2.262 - 3TET H55 130 3.845 -0.290 2.433 - 3TET H56 131 3.665 0.200 2.037 - 3TET H57 132 3.485 0.257 2.191 - 4TET C67 133 3.658 0.040 2.433 - 4TET O7 134 3.555 0.026 2.371 - 4TET C68 135 3.661 0.135 2.547 - 4TET C69 136 3.545 0.180 2.607 - 4TET C70 137 3.556 0.272 2.715 - 4TET C71 138 3.678 0.320 2.760 - 4TET C72 139 3.687 0.417 2.872 - 4TET C73 140 3.792 0.425 2.969 - 4TET C74 141 3.773 0.527 3.068 - 4TET C75 142 3.673 0.622 3.065 - 4TET O8 143 3.655 0.727 3.152 - 4TET C76 144 3.752 0.738 3.258 - 4TET C77 145 3.581 0.622 2.960 - 4TET C78 146 3.585 0.524 2.871 - 4TET C79 147 3.893 0.324 2.991 - 4TET C80 148 4.033 0.364 2.992 - 4TET C81 149 4.134 0.268 2.990 - 4TET C82 150 4.099 0.136 2.997 - 4TET C83 151 3.967 0.095 2.994 - 4TET C84 152 3.867 0.187 2.989 - 4TET C85 153 3.950 -0.059 2.980 - 4TET N4 154 3.917 -0.090 2.845 - 4TET C86 155 3.841 -0.113 3.073 - 4TET C87 156 3.799 0.277 2.692 - 4TET C88 157 3.787 0.182 2.590 - 4TET H58 158 3.446 0.144 2.582 - 4TET H59 159 3.469 0.303 2.772 - 4TET H60 160 3.845 0.534 3.149 - 4TET H61 161 3.743 0.833 3.311 - 4TET H62 162 3.851 0.731 3.212 - 4TET H63 163 3.752 0.658 3.334 - 4TET H64 164 3.506 0.700 2.958 - 4TET H65 165 3.515 0.518 2.788 - 4TET H66 166 4.064 0.467 2.977 - 4TET H67 167 4.241 0.290 2.987 - 4TET H68 168 4.173 0.055 2.992 - 4TET H69 169 3.761 0.160 2.986 - 4TET H70 170 4.041 -0.111 3.009 - 4TET H71 171 3.827 -0.050 2.819 - 4TET H72 172 3.822 -0.219 3.051 - 4TET H73 173 3.750 -0.052 3.076 - 4TET H74 174 3.882 -0.109 3.174 - 4TET H75 175 3.893 0.325 2.715 - 4TET H76 176 3.875 0.152 2.532 - 5CAP C89 177 3.412 1.099 1.936 - 5CAP O9 178 3.485 1.105 2.061 - 5CAP H77 179 3.339 1.018 1.932 - 5CAP H78 180 3.492 1.078 1.863 - 5CAP H79 181 3.370 1.196 1.911 - 6CAP C90 182 4.256 -0.095 2.537 - 6CAP C91 183 4.234 -0.017 2.667 - 6CAP C92 184 4.195 0.127 2.631 - 6CAP C93 185 4.369 -0.005 2.743 - 6CAP O10 186 4.141 -0.078 2.759 - 6CAP C94 187 4.006 -0.085 2.735 - 6CAP O11 188 3.950 -0.072 2.625 - 6CAP H80 189 4.299 -0.193 2.558 - 6CAP H81 190 4.321 -0.039 2.469 - 6CAP H82 191 4.158 -0.109 2.489 - 6CAP H83 192 4.099 0.132 2.578 - 6CAP H84 193 4.270 0.172 2.567 - 6CAP H85 194 4.183 0.186 2.722 - 6CAP H86 195 4.441 0.043 2.677 - 6CAP H87 196 4.351 0.067 2.825 - 6CAP H88 197 4.402 -0.104 2.777 - 4.33373 4.33373 4.33373 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 241400.0 - 197 - 1TET C1 1 3.637 1.066 2.032 - 1TET O1 2 3.529 1.039 1.977 - 1TET C2 3 3.641 1.126 2.171 - 1TET C3 4 3.521 1.149 2.232 - 1TET C4 5 3.516 1.208 2.357 - 1TET C5 6 3.632 1.247 2.428 - 1TET C6 7 3.612 1.312 2.561 - 1TET C7 8 3.691 1.290 2.675 - 1TET C8 9 3.672 1.366 2.792 - 1TET C9 10 3.574 1.465 2.791 - 1TET O2 11 3.566 1.521 2.916 - 1TET C10 12 3.494 1.646 2.925 - 1TET C11 13 3.499 1.493 2.678 - 1TET C12 14 3.526 1.423 2.562 - 1TET C13 15 3.794 1.184 2.683 - 1TET C14 16 3.920 1.221 2.729 - 1TET C15 17 4.029 1.126 2.728 - 1TET C16 18 4.007 0.996 2.678 - 1TET C17 19 3.879 0.953 2.640 - 1TET C18 20 3.770 1.052 2.637 - 1TET C19 21 3.854 0.809 2.592 - 1TET N1 22 3.746 0.797 2.487 - 1TET C20 23 3.821 0.723 2.712 - 1TET C21 24 3.751 1.226 2.361 - 1TET C22 25 3.759 1.164 2.233 - 1TET H1 26 3.429 1.117 2.186 - 1TET H2 27 3.419 1.215 2.407 - 1TET H3 28 3.733 1.357 2.882 - 1TET H4 29 3.502 1.711 2.837 - 1TET H5 30 3.525 1.692 3.020 - 1TET H6 31 3.393 1.611 2.944 - 1TET H7 32 3.425 1.572 2.669 - 1TET H8 33 3.470 1.456 2.474 - 1TET H9 34 3.949 1.317 2.772 - 1TET H10 35 4.125 1.166 2.759 - 1TET H11 36 4.086 0.928 2.648 - 1TET H12 37 3.673 1.013 2.608 - 1TET H13 38 3.943 0.773 2.540 - 1TET H14 39 3.650 0.780 2.516 - 1TET H15 40 3.735 0.759 2.768 - 1TET H16 41 3.904 0.719 2.783 - 1TET H17 42 3.804 0.619 2.682 - 1TET H18 43 3.846 1.254 2.408 - 1TET H19 44 3.858 1.163 2.189 - 2TET C23 45 3.762 0.775 2.349 - 2TET O3 46 3.879 0.773 2.303 - 2TET C24 47 3.636 0.760 2.258 - 2TET C25 48 3.509 0.795 2.310 - 2TET C26 49 3.395 0.776 2.234 - 2TET C27 50 3.400 0.736 2.098 - 2TET C28 51 3.282 0.737 2.015 - 2TET C29 52 3.147 0.700 2.057 - 2TET C30 53 3.042 0.705 1.964 - 2TET C31 54 3.055 0.759 1.838 - 2TET O4 55 2.953 0.768 1.740 - 2TET C32 56 2.827 0.716 1.768 - 2TET C33 57 3.183 0.807 1.799 - 2TET C34 58 3.292 0.786 1.883 - 2TET C35 59 3.118 0.644 2.186 - 2TET C36 60 3.009 0.676 2.262 - 2TET C37 61 2.989 0.627 2.391 - 2TET C38 62 3.077 0.544 2.450 - 2TET C39 63 3.184 0.500 2.376 - 2TET C40 64 3.205 0.546 2.245 - 2TET C41 65 3.274 0.389 2.433 - 2TET N2 66 3.409 0.380 2.375 - 2TET C42 67 3.207 0.255 2.418 - 2TET C43 68 3.528 0.711 2.041 - 2TET C44 69 3.642 0.730 2.123 - 2TET H20 70 3.499 0.834 2.411 - 2TET H21 71 3.298 0.796 2.280 - 2TET H22 72 2.953 0.653 1.997 - 2TET H23 73 2.777 0.775 1.847 - 2TET H24 74 2.827 0.612 1.803 - 2TET H25 75 2.775 0.719 1.672 - 2TET H26 76 3.198 0.855 1.703 - 2TET H27 77 3.387 0.822 1.843 - 2TET H28 78 2.930 0.731 2.212 - 2TET H29 79 2.900 0.663 2.443 - 2TET H30 80 3.065 0.513 2.553 - 2TET H31 81 3.288 0.507 2.186 - 2TET H32 82 3.279 0.406 2.540 - 2TET H33 83 3.431 0.292 2.328 - 2TET H34 84 3.200 0.220 2.315 - 2TET H35 85 3.109 0.256 2.467 - 2TET H36 86 3.266 0.179 2.471 - 2TET H37 87 3.539 0.683 1.936 - 2TET H38 88 3.742 0.717 2.084 - 3TET C45 89 3.519 0.451 2.408 - 3TET O5 90 3.516 0.540 2.494 - 3TET C46 91 3.642 0.420 2.336 - 3TET C47 92 3.767 0.454 2.387 - 3TET C48 93 3.887 0.427 2.318 - 3TET C49 94 3.885 0.365 2.192 - 3TET C50 95 4.017 0.350 2.118 - 3TET C51 96 4.047 0.240 2.037 - 3TET C52 97 4.165 0.247 1.963 - 3TET C53 98 4.252 0.355 1.979 - 3TET O6 99 4.372 0.362 1.913 - 3TET C54 100 4.408 0.270 1.812 - 3TET C55 101 4.218 0.459 2.065 - 3TET C56 102 4.107 0.455 2.143 - 3TET C57 103 3.971 0.118 2.028 - 3TET C58 104 3.948 0.047 1.910 - 3TET C59 105 3.878 -0.075 1.912 - 3TET C60 106 3.842 -0.128 2.027 - 3TET C61 107 3.860 -0.059 2.149 - 3TET C62 108 3.927 0.061 2.147 - 3TET C63 109 3.813 -0.125 2.276 - 3TET N3 110 3.801 -0.028 2.382 - 3TET C64 111 3.910 -0.237 2.310 - 3TET C65 112 3.759 0.333 2.130 - 3TET C66 113 3.635 0.362 2.207 - 3TET H39 114 3.775 0.501 2.486 - 3TET H40 115 3.984 0.445 2.364 - 3TET H41 116 4.192 0.163 1.900 - 3TET H42 117 4.501 0.295 1.762 - 3TET H43 118 4.330 0.281 1.736 - 3TET H44 119 4.413 0.167 1.850 - 3TET H45 120 4.280 0.548 2.075 - 3TET H46 121 4.088 0.540 2.207 - 3TET H47 122 3.978 0.099 1.820 - 3TET H48 123 3.866 -0.129 1.819 - 3TET H49 124 3.783 -0.218 2.033 - 3TET H50 125 3.958 0.112 2.237 - 3TET H51 126 3.713 -0.165 2.259 - 3TET H52 127 3.878 -0.032 2.448 - 3TET H53 128 4.011 -0.204 2.336 - 3TET H54 129 3.917 -0.305 2.224 - 3TET H55 130 3.875 -0.293 2.398 - 3TET H56 131 3.757 0.292 2.029 - 3TET H57 132 3.544 0.351 2.151 - 4TET C67 133 3.680 0.033 2.423 - 4TET O7 134 3.576 0.015 2.364 - 4TET C68 135 3.683 0.120 2.544 - 4TET C69 136 3.569 0.137 2.626 - 4TET C70 137 3.567 0.225 2.733 - 4TET C71 138 3.686 0.289 2.773 - 4TET C72 139 3.692 0.380 2.890 - 4TET C73 140 3.777 0.369 3.003 - 4TET C74 141 3.775 0.469 3.100 - 4TET C75 142 3.688 0.572 3.096 - 4TET O8 143 3.690 0.651 3.210 - 4TET C76 144 3.583 0.743 3.240 - 4TET C77 145 3.604 0.582 2.994 - 4TET C78 146 3.603 0.490 2.889 - 4TET C79 147 3.871 0.254 3.020 - 4TET C80 148 3.989 0.271 3.080 - 4TET C81 149 4.068 0.163 3.114 - 4TET C82 150 4.024 0.039 3.072 - 4TET C83 151 3.901 0.016 3.003 - 4TET C84 152 3.820 0.128 2.985 - 4TET C85 153 3.869 -0.115 2.948 - 4TET N4 154 3.878 -0.114 2.799 - 4TET C86 155 3.727 -0.158 2.992 - 4TET C87 156 3.798 0.278 2.693 - 4TET C88 157 3.798 0.194 2.581 - 4TET H58 158 3.478 0.088 2.593 - 4TET H59 159 3.472 0.253 2.779 - 4TET H60 160 3.851 0.469 3.178 - 4TET H61 161 3.489 0.686 3.247 - 4TET H62 162 3.566 0.823 3.166 - 4TET H63 163 3.601 0.787 3.338 - 4TET H64 164 3.529 0.660 2.980 - 4TET H65 165 3.536 0.500 2.805 - 4TET H66 166 4.020 0.373 3.102 - 4TET H67 167 4.163 0.180 3.165 - 4TET H68 168 4.091 -0.046 3.090 - 4TET H69 169 3.721 0.117 2.944 - 4TET H70 170 3.936 -0.185 2.998 - 4TET H71 171 3.792 -0.085 2.756 - 4TET H72 172 3.718 -0.266 2.977 - 4TET H73 173 3.650 -0.110 2.932 - 4TET H74 174 3.711 -0.134 3.098 - 4TET H75 175 3.881 0.342 2.723 - 4TET H76 176 3.879 0.189 2.510 - 5CAP C89 177 3.761 0.987 1.836 - 5CAP O9 178 3.757 1.054 1.962 - 5CAP H77 179 3.700 0.896 1.832 - 5CAP H78 180 3.864 0.956 1.818 - 5CAP H79 181 3.733 1.056 1.754 - 6CAP C90 182 4.230 -0.255 2.590 - 6CAP C91 183 4.233 -0.137 2.693 - 6CAP C92 184 4.252 -0.003 2.623 - 6CAP C93 185 4.349 -0.150 2.791 - 6CAP O10 186 4.114 -0.138 2.776 - 6CAP C94 187 3.992 -0.114 2.723 - 6CAP O11 188 3.968 -0.091 2.605 - 6CAP H80 189 4.160 -0.237 2.507 - 6CAP H81 190 4.216 -0.353 2.637 - 6CAP H82 191 4.331 -0.261 2.549 - 6CAP H83 192 4.245 0.074 2.700 - 6CAP H84 193 4.182 0.019 2.541 - 6CAP H85 194 4.352 0.001 2.581 - 6CAP H86 195 4.443 -0.114 2.747 - 6CAP H87 196 4.323 -0.093 2.881 - 6CAP H88 197 4.362 -0.257 2.812 - 4.30924 4.30924 4.30924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 241600.0 - 197 - 1TET C1 1 4.317 1.318 2.210 - 1TET O1 2 4.337 1.216 2.142 - 1TET C2 3 4.225 1.322 2.320 - 1TET C3 4 4.119 1.230 2.318 - 1TET C4 5 4.021 1.232 2.412 - 1TET C5 6 4.020 1.316 2.522 - 1TET C6 7 3.906 1.322 2.607 - 1TET C7 8 3.860 1.208 2.671 - 1TET C8 9 3.750 1.217 2.755 - 1TET C9 10 3.675 1.335 2.774 - 1TET O2 11 3.563 1.327 2.856 - 1TET C10 12 3.505 1.455 2.890 - 1TET C11 13 3.725 1.453 2.714 - 1TET C12 14 3.844 1.448 2.639 - 1TET C13 15 3.927 1.069 2.665 - 1TET C14 16 4.059 1.058 2.700 - 1TET C15 17 4.114 0.930 2.728 - 1TET C16 18 4.040 0.816 2.708 - 1TET C17 19 3.905 0.826 2.663 - 1TET C18 20 3.849 0.954 2.644 - 1TET C19 21 3.825 0.701 2.629 - 1TET N1 22 3.712 0.729 2.534 - 1TET C20 23 3.765 0.644 2.759 - 1TET C21 24 4.126 1.413 2.523 - 1TET C22 25 4.228 1.416 2.427 - 1TET H1 26 4.112 1.152 2.244 - 1TET H2 27 3.939 1.163 2.396 - 1TET H3 28 3.709 1.129 2.806 - 1TET H4 29 3.450 1.505 2.810 - 1TET H5 30 3.581 1.526 2.922 - 1TET H6 31 3.426 1.437 2.963 - 1TET H7 32 3.671 1.546 2.728 - 1TET H8 33 3.872 1.546 2.605 - 1TET H9 34 4.116 1.149 2.711 - 1TET H10 35 4.218 0.922 2.755 - 1TET H11 36 4.089 0.722 2.732 - 1TET H12 37 3.745 0.963 2.614 - 1TET H13 38 3.898 0.632 2.585 - 1TET H14 39 3.619 0.740 2.575 - 1TET H15 40 3.688 0.573 2.730 - 1TET H16 41 3.713 0.723 2.815 - 1TET H17 42 3.841 0.598 2.821 - 1TET H18 43 4.112 1.491 2.598 - 1TET H19 44 4.311 1.487 2.435 - 2TET C23 45 3.720 0.723 2.398 - 2TET O3 46 3.830 0.746 2.347 - 2TET C24 47 3.596 0.714 2.316 - 2TET C25 48 3.605 0.667 2.184 - 2TET C26 49 3.489 0.664 2.099 - 2TET C27 50 3.362 0.693 2.148 - 2TET C28 51 3.251 0.689 2.055 - 2TET C29 52 3.118 0.647 2.093 - 2TET C30 53 3.011 0.662 2.001 - 2TET C31 54 3.036 0.711 1.874 - 2TET O4 55 2.924 0.707 1.792 - 2TET C32 56 2.952 0.708 1.650 - 2TET C33 57 3.162 0.757 1.839 - 2TET C34 58 3.266 0.747 1.927 - 2TET C35 59 3.101 0.579 2.220 - 2TET C36 60 2.997 0.617 2.305 - 2TET C37 61 2.972 0.543 2.422 - 2TET C38 62 3.050 0.437 2.462 - 2TET C39 63 3.162 0.401 2.381 - 2TET C40 64 3.180 0.474 2.266 - 2TET C41 65 3.253 0.291 2.429 - 2TET N2 66 3.377 0.298 2.363 - 2TET C42 67 3.187 0.157 2.388 - 2TET C43 68 3.359 0.740 2.283 - 2TET C44 69 3.471 0.748 2.368 - 2TET H20 70 3.704 0.635 2.157 - 2TET H21 71 3.502 0.621 2.000 - 2TET H22 72 2.912 0.618 2.011 - 2TET H23 73 3.036 0.643 1.625 - 2TET H24 74 2.971 0.805 1.603 - 2TET H25 75 2.868 0.668 1.594 - 2TET H26 76 3.183 0.808 1.746 - 2TET H27 77 3.358 0.792 1.892 - 2TET H28 78 2.941 0.706 2.277 - 2TET H29 79 2.887 0.560 2.485 - 2TET H30 80 3.026 0.389 2.557 - 2TET H31 81 3.262 0.447 2.198 - 2TET H32 82 3.270 0.288 2.538 - 2TET H33 83 3.401 0.234 2.287 - 2TET H34 84 3.171 0.167 2.281 - 2TET H35 85 3.089 0.145 2.435 - 2TET H36 86 3.254 0.071 2.401 - 2TET H37 87 3.261 0.761 2.324 - 2TET H38 88 3.471 0.767 2.474 - 3TET C45 89 3.485 0.368 2.408 - 3TET O5 90 3.484 0.432 2.516 - 3TET C46 91 3.607 0.351 2.330 - 3TET C47 92 3.732 0.388 2.387 - 3TET C48 93 3.849 0.397 2.311 - 3TET C49 94 3.845 0.359 2.179 - 3TET C50 95 3.954 0.382 2.082 - 3TET C51 96 4.015 0.283 2.006 - 3TET C52 97 4.107 0.323 1.912 - 3TET C53 98 4.143 0.456 1.881 - 3TET O6 99 4.229 0.500 1.787 - 3TET C54 100 4.321 0.403 1.727 - 3TET C55 101 4.076 0.552 1.950 - 3TET C56 102 3.980 0.521 2.052 - 3TET C57 103 3.988 0.143 2.020 - 3TET C58 104 3.947 0.066 1.914 - 3TET C59 105 3.915 -0.072 1.929 - 3TET C60 106 3.920 -0.136 2.051 - 3TET C61 107 3.973 -0.068 2.161 - 3TET C62 108 3.997 0.071 2.142 - 3TET C63 109 3.982 -0.136 2.298 - 3TET N3 110 3.877 -0.077 2.383 - 3TET C64 111 4.116 -0.105 2.371 - 3TET C65 112 3.721 0.302 2.120 - 3TET C66 113 3.606 0.305 2.201 - 3TET H39 114 3.740 0.413 2.492 - 3TET H40 115 3.946 0.427 2.350 - 3TET H41 116 4.160 0.248 1.854 - 3TET H42 117 4.379 0.348 1.802 - 3TET H43 118 4.397 0.447 1.662 - 3TET H44 119 4.258 0.333 1.672 - 3TET H45 120 4.094 0.659 1.936 - 3TET H46 121 3.932 0.597 2.112 - 3TET H47 122 3.940 0.106 1.813 - 3TET H48 123 3.875 -0.120 1.839 - 3TET H49 124 3.890 -0.239 2.066 - 3TET H50 125 4.037 0.122 2.229 - 3TET H51 126 3.966 -0.245 2.286 - 3TET H52 127 3.904 0.006 2.436 - 3TET H53 128 4.117 -0.158 2.468 - 3TET H54 129 4.121 0.003 2.387 - 3TET H55 130 4.195 -0.127 2.298 - 3TET H56 131 3.720 0.263 2.019 - 3TET H57 132 3.516 0.266 2.153 - 4TET C67 133 3.751 -0.135 2.400 - 4TET O7 134 3.722 -0.241 2.353 - 4TET C68 135 3.656 -0.070 2.496 - 4TET C69 136 3.549 -0.147 2.550 - 4TET C70 137 3.460 -0.095 2.641 - 4TET C71 138 3.463 0.044 2.674 - 4TET C72 139 3.370 0.099 2.771 - 4TET C73 140 3.407 0.181 2.887 - 4TET C74 141 3.312 0.230 2.976 - 4TET C75 142 3.175 0.207 2.952 - 4TET O8 143 3.083 0.256 3.044 - 4TET C76 144 2.944 0.238 3.020 - 4TET C77 145 3.139 0.126 2.844 - 4TET C78 146 3.235 0.076 2.755 - 4TET C79 147 3.543 0.218 2.922 - 4TET C80 148 3.573 0.350 2.963 - 4TET C81 149 3.696 0.382 3.025 - 4TET C82 150 3.801 0.287 3.024 - 4TET C83 151 3.771 0.157 2.979 - 4TET C84 152 3.646 0.127 2.928 - 4TET C85 153 3.887 0.056 2.967 - 4TET N4 154 3.909 0.032 2.827 - 4TET C86 155 3.839 -0.072 3.032 - 4TET C87 156 3.570 0.121 2.617 - 4TET C88 157 3.663 0.064 2.525 - 4TET H58 158 3.528 -0.246 2.510 - 4TET H59 159 3.378 -0.160 2.671 - 4TET H60 160 3.338 0.290 3.064 - 4TET H61 161 2.912 0.134 3.011 - 4TET H62 162 2.922 0.290 2.926 - 4TET H63 163 2.889 0.291 3.099 - 4TET H64 164 3.041 0.089 2.816 - 4TET H65 165 3.200 0.018 2.670 - 4TET H66 166 3.499 0.430 2.962 - 4TET H67 167 3.713 0.481 3.067 - 4TET H68 168 3.903 0.307 3.055 - 4TET H69 169 3.621 0.026 2.897 - 4TET H70 170 3.978 0.084 3.019 - 4TET H71 171 3.860 -0.043 2.776 - 4TET H72 172 3.828 -0.051 3.140 - 4TET H73 173 3.922 -0.145 3.026 - 4TET H74 174 3.754 -0.119 2.983 - 4TET H75 175 3.582 0.220 2.659 - 4TET H76 176 3.745 0.124 2.486 - 5CAP C89 177 4.471 1.453 2.078 - 5CAP O9 178 4.370 1.439 2.178 - 5CAP H77 179 4.561 1.400 2.107 - 5CAP H78 180 4.497 1.559 2.067 - 5CAP H79 181 4.442 1.427 1.975 - 6CAP C90 182 4.055 0.390 2.629 - 6CAP C91 183 4.132 0.303 2.732 - 6CAP C92 184 4.181 0.408 2.832 - 6CAP C93 185 4.259 0.233 2.666 - 6CAP O10 186 4.053 0.210 2.806 - 6CAP C94 187 3.983 0.113 2.744 - 6CAP O11 188 3.991 0.080 2.628 - 6CAP H80 189 4.109 0.480 2.600 - 6CAP H81 190 3.957 0.421 2.668 - 6CAP H82 191 4.044 0.325 2.542 - 6CAP H83 192 4.102 0.442 2.900 - 6CAP H84 193 4.235 0.493 2.787 - 6CAP H85 194 4.258 0.370 2.899 - 6CAP H86 195 4.235 0.170 2.580 - 6CAP H87 196 4.330 0.314 2.645 - 6CAP H88 197 4.305 0.172 2.743 - 4.32716 4.32716 4.32716 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242000.0 - 197 - 1TET C1 1 3.549 1.050 2.067 - 1TET O1 2 3.427 1.060 2.033 - 1TET C2 3 3.584 1.096 2.206 - 1TET C3 4 3.478 1.136 2.298 - 1TET C4 5 3.517 1.191 2.420 - 1TET C5 6 3.651 1.210 2.454 - 1TET C6 7 3.682 1.266 2.582 - 1TET C7 8 3.782 1.217 2.670 - 1TET C8 9 3.810 1.287 2.788 - 1TET C9 10 3.732 1.400 2.825 - 1TET O2 11 3.750 1.478 2.937 - 1TET C10 12 3.867 1.454 3.018 - 1TET C11 13 3.631 1.446 2.744 - 1TET C12 14 3.610 1.377 2.621 - 1TET C13 15 3.875 1.109 2.639 - 1TET C14 16 4.011 1.137 2.629 - 1TET C15 17 4.098 1.036 2.597 - 1TET C16 18 4.048 0.909 2.563 - 1TET C17 19 3.914 0.875 2.580 - 1TET C18 20 3.826 0.978 2.622 - 1TET C19 21 3.866 0.740 2.549 - 1TET N1 22 3.743 0.735 2.471 - 1TET C20 23 3.846 0.658 2.677 - 1TET C21 24 3.745 1.165 2.364 - 1TET C22 25 3.717 1.111 2.242 - 1TET H1 26 3.372 1.128 2.275 - 1TET H2 27 3.439 1.219 2.490 - 1TET H3 28 3.882 1.249 2.860 - 1TET H4 29 3.950 1.473 2.949 - 1TET H5 30 3.871 1.351 3.054 - 1TET H6 31 3.864 1.517 3.108 - 1TET H7 32 3.579 1.536 2.773 - 1TET H8 33 3.534 1.410 2.551 - 1TET H9 34 4.047 1.238 2.638 - 1TET H10 35 4.204 1.057 2.604 - 1TET H11 36 4.122 0.846 2.516 - 1TET H12 37 3.719 0.963 2.626 - 1TET H13 38 3.940 0.679 2.496 - 1TET H14 39 3.661 0.686 2.508 - 1TET H15 40 3.796 0.565 2.650 - 1TET H16 41 3.795 0.721 2.751 - 1TET H17 42 3.944 0.631 2.718 - 1TET H18 43 3.852 1.178 2.384 - 1TET H19 44 3.786 1.080 2.165 - 2TET C23 45 3.742 0.749 2.332 - 2TET O3 46 3.845 0.760 2.271 - 2TET C24 47 3.611 0.738 2.255 - 2TET C25 48 3.494 0.773 2.318 - 2TET C26 49 3.373 0.772 2.241 - 2TET C27 50 3.370 0.726 2.109 - 2TET C28 51 3.247 0.727 2.032 - 2TET C29 52 3.116 0.687 2.078 - 2TET C30 53 3.009 0.697 1.981 - 2TET C31 54 3.020 0.758 1.856 - 2TET O4 55 2.919 0.754 1.769 - 2TET C32 56 2.909 0.853 1.668 - 2TET C33 57 3.145 0.800 1.818 - 2TET C34 58 3.257 0.776 1.903 - 2TET C35 59 3.087 0.625 2.207 - 2TET C36 60 2.977 0.656 2.276 - 2TET C37 61 2.943 0.597 2.401 - 2TET C38 62 3.018 0.485 2.442 - 2TET C39 63 3.141 0.450 2.378 - 2TET C40 64 3.171 0.519 2.257 - 2TET C41 65 3.235 0.353 2.443 - 2TET N2 66 3.356 0.332 2.364 - 2TET C42 67 3.170 0.220 2.447 - 2TET C43 68 3.490 0.682 2.050 - 2TET C44 69 3.609 0.688 2.121 - 2TET H20 70 3.484 0.810 2.419 - 2TET H21 71 3.284 0.807 2.294 - 2TET H22 72 2.910 0.660 2.005 - 2TET H23 73 2.897 0.953 1.710 - 2TET H24 74 2.826 0.829 1.602 - 2TET H25 75 2.999 0.846 1.606 - 2TET H26 76 3.165 0.854 1.726 - 2TET H27 77 3.353 0.813 1.869 - 2TET H28 78 2.915 0.731 2.228 - 2TET H29 79 2.855 0.626 2.456 - 2TET H30 80 3.001 0.425 2.531 - 2TET H31 81 3.270 0.514 2.212 - 2TET H32 82 3.252 0.386 2.546 - 2TET H33 83 3.362 0.272 2.281 - 2TET H34 84 3.145 0.181 2.348 - 2TET H35 85 3.079 0.215 2.509 - 2TET H36 86 3.233 0.142 2.492 - 2TET H37 87 3.491 0.642 1.949 - 2TET H38 88 3.702 0.655 2.075 - 3TET C45 89 3.471 0.403 2.400 - 3TET O5 90 3.479 0.486 2.493 - 3TET C46 91 3.592 0.389 2.318 - 3TET C47 92 3.714 0.422 2.361 - 3TET C48 93 3.819 0.415 2.269 - 3TET C49 94 3.809 0.370 2.143 - 3TET C50 95 3.931 0.360 2.059 - 3TET C51 96 3.972 0.234 2.008 - 3TET C52 97 4.093 0.234 1.929 - 3TET C53 98 4.158 0.351 1.899 - 3TET O6 99 4.267 0.345 1.815 - 3TET C54 100 4.350 0.456 1.781 - 3TET C55 101 4.115 0.469 1.953 - 3TET C56 102 4.008 0.472 2.037 - 3TET C57 103 3.914 0.103 2.029 - 3TET C58 104 3.895 0.020 1.924 - 3TET C59 105 3.859 -0.113 1.943 - 3TET C60 106 3.831 -0.165 2.069 - 3TET C61 107 3.834 -0.078 2.182 - 3TET C62 108 3.875 0.054 2.158 - 3TET C63 109 3.790 -0.131 2.316 - 3TET N3 110 3.784 -0.030 2.424 - 3TET C64 111 3.889 -0.236 2.366 - 3TET C65 112 3.686 0.341 2.095 - 3TET C66 113 3.577 0.351 2.184 - 3TET H39 114 3.733 0.451 2.464 - 3TET H40 115 3.921 0.436 2.302 - 3TET H41 116 4.140 0.141 1.897 - 3TET H42 117 4.413 0.420 1.700 - 3TET H43 118 4.410 0.485 1.868 - 3TET H44 119 4.281 0.534 1.747 - 3TET H45 120 4.172 0.562 1.943 - 3TET H46 121 3.980 0.569 2.077 - 3TET H47 122 3.918 0.053 1.823 - 3TET H48 123 3.868 -0.182 1.860 - 3TET H49 124 3.806 -0.270 2.071 - 3TET H50 125 3.874 0.128 2.238 - 3TET H51 126 3.694 -0.183 2.304 - 3TET H52 127 3.859 -0.025 2.493 - 3TET H53 128 3.988 -0.191 2.374 - 3TET H54 129 3.886 -0.311 2.286 - 3TET H55 130 3.856 -0.279 2.460 - 3TET H56 131 3.660 0.305 1.996 - 3TET H57 132 3.481 0.323 2.141 - 4TET C67 133 3.675 0.044 2.452 - 4TET O7 134 3.572 0.013 2.391 - 4TET C68 135 3.671 0.131 2.567 - 4TET C69 136 3.554 0.156 2.636 - 4TET C70 137 3.546 0.237 2.752 - 4TET C71 138 3.661 0.304 2.788 - 4TET C72 139 3.659 0.403 2.897 - 4TET C73 140 3.756 0.414 2.998 - 4TET C74 141 3.732 0.512 3.097 - 4TET C75 142 3.618 0.589 3.105 - 4TET O8 143 3.603 0.668 3.221 - 4TET C76 144 3.476 0.724 3.260 - 4TET C77 145 3.532 0.587 2.994 - 4TET C78 146 3.549 0.495 2.890 - 4TET C79 147 3.872 0.324 3.021 - 4TET C80 148 3.995 0.367 3.068 - 4TET C81 149 4.108 0.288 3.079 - 4TET C82 150 4.100 0.150 3.045 - 4TET C83 151 3.974 0.101 3.005 - 4TET C84 152 3.864 0.189 3.002 - 4TET C85 153 3.970 -0.044 2.972 - 4TET N4 154 3.937 -0.048 2.831 - 4TET C86 155 3.857 -0.126 3.036 - 4TET C87 156 3.779 0.285 2.715 - 4TET C88 157 3.786 0.198 2.609 - 4TET H58 158 3.459 0.115 2.602 - 4TET H59 159 3.450 0.261 2.797 - 4TET H60 160 3.798 0.524 3.183 - 4TET H61 161 3.466 0.790 3.346 - 4TET H62 162 3.402 0.644 3.277 - 4TET H63 163 3.435 0.784 3.180 - 4TET H64 164 3.451 0.658 2.983 - 4TET H65 165 3.472 0.486 2.814 - 4TET H66 166 4.015 0.469 3.101 - 4TET H67 167 4.198 0.331 3.121 - 4TET H68 168 4.184 0.082 3.054 - 4TET H69 169 3.769 0.146 2.971 - 4TET H70 170 4.064 -0.096 2.989 - 4TET H71 171 3.855 0.003 2.798 - 4TET H72 172 3.867 -0.226 2.989 - 4TET H73 173 3.759 -0.083 3.015 - 4TET H74 174 3.874 -0.131 3.144 - 4TET H75 175 3.866 0.344 2.742 - 4TET H76 176 3.875 0.190 2.549 - 5CAP C89 177 3.613 0.973 1.858 - 5CAP O9 178 3.657 1.026 1.981 - 5CAP H77 179 3.704 0.965 1.798 - 5CAP H78 180 3.539 1.035 1.806 - 5CAP H79 181 3.578 0.871 1.873 - 6CAP C90 182 4.275 -0.089 2.541 - 6CAP C91 183 4.277 -0.050 2.690 - 6CAP C92 184 4.288 0.103 2.700 - 6CAP C93 185 4.408 -0.101 2.763 - 6CAP O10 186 4.164 -0.091 2.773 - 6CAP C94 187 4.035 -0.052 2.737 - 6CAP O11 188 3.994 -0.034 2.624 - 6CAP H80 189 4.358 -0.041 2.487 - 6CAP H81 190 4.184 -0.053 2.492 - 6CAP H82 191 4.291 -0.197 2.531 - 6CAP H83 192 4.305 0.149 2.798 - 6CAP H84 193 4.197 0.146 2.657 - 6CAP H85 194 4.377 0.134 2.643 - 6CAP H86 195 4.404 -0.088 2.871 - 6CAP H87 196 4.430 -0.206 2.736 - 6CAP H88 197 4.498 -0.048 2.728 - 4.32284 4.32284 4.32284 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242400.0 - 197 - 1TET C1 1 3.629 1.075 2.000 - 1TET O1 2 3.519 1.031 1.957 - 1TET C2 3 3.623 1.124 2.145 - 1TET C3 4 3.506 1.120 2.217 - 1TET C4 5 3.496 1.177 2.341 - 1TET C5 6 3.603 1.240 2.402 - 1TET C6 7 3.592 1.300 2.538 - 1TET C7 8 3.685 1.266 2.642 - 1TET C8 9 3.662 1.332 2.769 - 1TET C9 10 3.550 1.419 2.794 - 1TET O2 11 3.525 1.488 2.908 - 1TET C10 12 3.633 1.512 2.994 - 1TET C11 13 3.459 1.438 2.689 - 1TET C12 14 3.481 1.382 2.565 - 1TET C13 15 3.802 1.178 2.626 - 1TET C14 16 3.928 1.212 2.661 - 1TET C15 17 4.029 1.118 2.663 - 1TET C16 18 4.005 0.987 2.626 - 1TET C17 19 3.880 0.947 2.582 - 1TET C18 20 3.778 1.047 2.582 - 1TET C19 21 3.853 0.805 2.543 - 1TET N1 22 3.740 0.783 2.456 - 1TET C20 23 3.834 0.734 2.673 - 1TET C21 24 3.724 1.232 2.337 - 1TET C22 25 3.735 1.180 2.209 - 1TET H1 26 3.420 1.075 2.169 - 1TET H2 27 3.402 1.163 2.394 - 1TET H3 28 3.735 1.323 2.849 - 1TET H4 29 3.719 1.528 2.928 - 1TET H5 30 3.655 1.422 3.053 - 1TET H6 31 3.616 1.594 3.064 - 1TET H7 32 3.365 1.489 2.709 - 1TET H8 33 3.408 1.412 2.492 - 1TET H9 34 3.956 1.312 2.693 - 1TET H10 35 4.132 1.140 2.690 - 1TET H11 36 4.090 0.920 2.617 - 1TET H12 37 3.679 1.020 2.546 - 1TET H13 38 3.943 0.762 2.498 - 1TET H14 39 3.648 0.816 2.484 - 1TET H15 40 3.920 0.747 2.740 - 1TET H16 41 3.830 0.626 2.653 - 1TET H17 42 3.744 0.766 2.726 - 1TET H18 43 3.809 1.288 2.374 - 1TET H19 44 3.828 1.187 2.153 - 2TET C23 45 3.753 0.760 2.322 - 2TET O3 46 3.861 0.744 2.272 - 2TET C24 47 3.626 0.755 2.248 - 2TET C25 48 3.504 0.792 2.308 - 2TET C26 49 3.391 0.786 2.236 - 2TET C27 50 3.387 0.747 2.100 - 2TET C28 51 3.267 0.733 2.014 - 2TET C29 52 3.140 0.676 2.057 - 2TET C30 53 3.032 0.677 1.963 - 2TET C31 54 3.049 0.711 1.829 - 2TET O4 55 2.935 0.688 1.753 - 2TET C32 56 2.929 0.757 1.629 - 2TET C33 57 3.172 0.763 1.794 - 2TET C34 58 3.278 0.778 1.883 - 2TET C35 59 3.110 0.621 2.193 - 2TET C36 60 2.995 0.669 2.265 - 2TET C37 61 2.969 0.624 2.393 - 2TET C38 62 3.051 0.526 2.451 - 2TET C39 63 3.164 0.474 2.388 - 2TET C40 64 3.188 0.520 2.256 - 2TET C41 65 3.250 0.369 2.456 - 2TET N2 66 3.375 0.369 2.383 - 2TET C42 67 3.183 0.225 2.454 - 2TET C43 68 3.509 0.700 2.043 - 2TET C44 69 3.631 0.707 2.114 - 2TET H20 70 3.496 0.824 2.412 - 2TET H21 71 3.299 0.822 2.282 - 2TET H22 72 2.934 0.640 1.995 - 2TET H23 73 2.995 0.713 1.553 - 2TET H24 74 2.955 0.862 1.639 - 2TET H25 75 2.827 0.752 1.589 - 2TET H26 76 3.190 0.787 1.689 - 2TET H27 77 3.371 0.824 1.851 - 2TET H28 78 2.937 0.747 2.219 - 2TET H29 79 2.889 0.665 2.453 - 2TET H30 80 3.027 0.493 2.552 - 2TET H31 81 3.275 0.479 2.205 - 2TET H32 82 3.269 0.395 2.561 - 2TET H33 83 3.403 0.293 2.321 - 2TET H34 84 3.160 0.193 2.352 - 2TET H35 85 3.098 0.223 2.523 - 2TET H36 86 3.248 0.147 2.493 - 2TET H37 87 3.514 0.661 1.941 - 2TET H38 88 3.724 0.680 2.065 - 3TET C45 89 3.475 0.460 2.414 - 3TET O5 90 3.449 0.541 2.507 - 3TET C46 91 3.609 0.434 2.355 - 3TET C47 92 3.730 0.443 2.429 - 3TET C48 93 3.851 0.411 2.369 - 3TET C49 94 3.855 0.383 2.229 - 3TET C50 95 3.984 0.380 2.156 - 3TET C51 96 4.020 0.270 2.079 - 3TET C52 97 4.136 0.281 1.999 - 3TET C53 98 4.215 0.394 1.994 - 3TET O6 99 4.319 0.394 1.903 - 3TET C54 100 4.346 0.517 1.840 - 3TET C55 101 4.169 0.506 2.070 - 3TET C56 102 4.058 0.489 2.153 - 3TET C57 103 3.946 0.141 2.067 - 3TET C58 104 3.904 0.107 1.938 - 3TET C59 105 3.838 -0.016 1.922 - 3TET C60 106 3.809 -0.098 2.030 - 3TET C61 107 3.831 -0.050 2.159 - 3TET C62 108 3.911 0.070 2.177 - 3TET C63 109 3.791 -0.133 2.281 - 3TET N3 110 3.801 -0.043 2.400 - 3TET C64 111 3.897 -0.242 2.304 - 3TET C65 112 3.737 0.371 2.160 - 3TET C66 113 3.615 0.395 2.223 - 3TET H39 114 3.718 0.478 2.531 - 3TET H40 115 3.936 0.416 2.438 - 3TET H41 116 4.166 0.194 1.941 - 3TET H42 117 4.262 0.587 1.854 - 3TET H43 118 4.356 0.493 1.735 - 3TET H44 119 4.439 0.564 1.873 - 3TET H45 120 4.230 0.597 2.074 - 3TET H46 121 4.032 0.578 2.210 - 3TET H47 122 3.915 0.176 1.855 - 3TET H48 123 3.801 -0.046 1.825 - 3TET H49 124 3.778 -0.201 2.012 - 3TET H50 125 3.945 0.104 2.274 - 3TET H51 126 3.690 -0.172 2.265 - 3TET H52 127 3.873 -0.062 2.471 - 3TET H53 128 3.909 -0.299 2.210 - 3TET H54 129 3.863 -0.311 2.382 - 3TET H55 130 3.994 -0.195 2.321 - 3TET H56 131 3.738 0.334 2.057 - 3TET H57 132 3.526 0.387 2.162 - 4TET C67 133 3.697 0.048 2.430 - 4TET O7 134 3.603 0.057 2.351 - 4TET C68 135 3.704 0.128 2.551 - 4TET C69 136 3.592 0.187 2.607 - 4TET C70 137 3.590 0.269 2.714 - 4TET C71 138 3.711 0.301 2.777 - 4TET C72 139 3.715 0.391 2.893 - 4TET C73 140 3.805 0.371 3.008 - 4TET C74 141 3.812 0.464 3.109 - 4TET C75 142 3.723 0.574 3.104 - 4TET O8 143 3.736 0.663 3.210 - 4TET C76 144 3.638 0.767 3.224 - 4TET C77 145 3.637 0.601 3.003 - 4TET C78 146 3.630 0.507 2.894 - 4TET C79 147 3.891 0.254 3.024 - 4TET C80 148 4.020 0.273 3.075 - 4TET C81 149 4.112 0.159 3.090 - 4TET C82 150 4.070 0.037 3.059 - 4TET C83 151 3.935 0.010 3.021 - 4TET C84 152 3.848 0.122 2.997 - 4TET C85 153 3.900 -0.130 2.978 - 4TET N4 154 3.884 -0.121 2.837 - 4TET C86 155 3.763 -0.181 3.026 - 4TET C87 156 3.828 0.246 2.722 - 4TET C88 157 3.827 0.161 2.613 - 4TET H58 158 3.492 0.163 2.571 - 4TET H59 159 3.501 0.307 2.762 - 4TET H60 160 3.874 0.460 3.198 - 4TET H61 161 3.651 0.836 3.141 - 4TET H62 162 3.642 0.819 3.320 - 4TET H63 163 3.537 0.725 3.229 - 4TET H64 164 3.582 0.695 3.006 - 4TET H65 165 3.564 0.522 2.809 - 4TET H66 166 4.050 0.377 3.085 - 4TET H67 167 4.212 0.190 3.117 - 4TET H68 168 4.135 -0.049 3.073 - 4TET H69 169 3.749 0.094 2.963 - 4TET H70 170 3.984 -0.196 3.001 - 4TET H71 171 3.817 -0.055 2.796 - 4TET H72 172 3.753 -0.173 3.135 - 4TET H73 173 3.750 -0.288 3.008 - 4TET H74 174 3.682 -0.120 2.985 - 4TET H75 175 3.921 0.269 2.770 - 4TET H76 176 3.915 0.126 2.561 - 5CAP C89 177 3.743 1.017 1.805 - 5CAP O9 178 3.743 1.089 1.931 - 5CAP H77 179 3.846 1.011 1.768 - 5CAP H78 180 3.669 1.070 1.746 - 5CAP H79 181 3.718 0.912 1.821 - 6CAP C90 182 4.223 -0.236 2.571 - 6CAP C91 183 4.225 -0.189 2.719 - 6CAP C92 184 4.274 -0.042 2.714 - 6CAP C93 185 4.335 -0.268 2.793 - 6CAP O10 186 4.103 -0.203 2.794 - 6CAP C94 187 3.993 -0.143 2.747 - 6CAP O11 188 3.962 -0.123 2.634 - 6CAP H80 189 4.181 -0.157 2.507 - 6CAP H81 190 4.154 -0.321 2.563 - 6CAP H82 191 4.323 -0.256 2.533 - 6CAP H83 192 4.209 0.024 2.655 - 6CAP H84 193 4.376 -0.032 2.675 - 6CAP H85 194 4.274 0.005 2.813 - 6CAP H86 195 4.347 -0.243 2.898 - 6CAP H87 196 4.313 -0.373 2.776 - 6CAP H88 197 4.434 -0.245 2.751 - 4.31491 4.31491 4.31491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242600.0 - 197 - 1TET C1 1 3.515 1.107 2.090 - 1TET O1 2 3.397 1.106 2.058 - 1TET C2 3 3.551 1.149 2.225 - 1TET C3 4 3.452 1.184 2.320 - 1TET C4 5 3.487 1.222 2.447 - 1TET C5 6 3.619 1.242 2.485 - 1TET C6 7 3.655 1.285 2.619 - 1TET C7 8 3.770 1.250 2.686 - 1TET C8 9 3.794 1.298 2.816 - 1TET C9 10 3.701 1.386 2.880 - 1TET O2 11 3.731 1.415 3.014 - 1TET C10 12 3.629 1.450 3.104 - 1TET C11 13 3.586 1.422 2.809 - 1TET C12 14 3.565 1.371 2.682 - 1TET C13 15 3.858 1.139 2.651 - 1TET C14 16 3.995 1.162 2.649 - 1TET C15 17 4.082 1.061 2.597 - 1TET C16 18 4.023 0.938 2.554 - 1TET C17 19 3.885 0.917 2.564 - 1TET C18 20 3.802 1.016 2.618 - 1TET C19 21 3.824 0.780 2.527 - 1TET N1 22 3.710 0.799 2.439 - 1TET C20 23 3.783 0.705 2.654 - 1TET C21 24 3.724 1.216 2.388 - 1TET C22 25 3.687 1.154 2.271 - 1TET H1 26 3.347 1.183 2.294 - 1TET H2 27 3.404 1.235 2.516 - 1TET H3 28 3.880 1.259 2.872 - 1TET H4 29 3.652 1.395 3.195 - 1TET H5 30 3.528 1.426 3.068 - 1TET H6 31 3.633 1.558 3.123 - 1TET H7 32 3.510 1.483 2.857 - 1TET H8 33 3.470 1.400 2.637 - 1TET H9 34 4.034 1.260 2.673 - 1TET H10 35 4.190 1.071 2.605 - 1TET H11 36 4.091 0.861 2.517 - 1TET H12 37 3.694 1.009 2.618 - 1TET H13 38 3.897 0.720 2.474 - 1TET H14 39 3.616 0.769 2.464 - 1TET H15 40 3.869 0.679 2.715 - 1TET H16 41 3.727 0.616 2.624 - 1TET H17 42 3.714 0.770 2.711 - 1TET H18 43 3.828 1.218 2.416 - 1TET H19 44 3.766 1.111 2.212 - 2TET C23 45 3.726 0.798 2.304 - 2TET O3 46 3.834 0.773 2.255 - 2TET C24 47 3.601 0.774 2.224 - 2TET C25 48 3.478 0.822 2.273 - 2TET C26 49 3.365 0.801 2.195 - 2TET C27 50 3.361 0.728 2.073 - 2TET C28 51 3.237 0.713 1.993 - 2TET C29 52 3.114 0.676 2.046 - 2TET C30 53 2.997 0.667 1.961 - 2TET C31 54 3.008 0.700 1.827 - 2TET O4 55 2.892 0.695 1.754 - 2TET C32 56 2.892 0.704 1.613 - 2TET C33 57 3.134 0.725 1.770 - 2TET C34 58 3.249 0.736 1.855 - 2TET C35 59 3.101 0.632 2.188 - 2TET C36 60 3.003 0.692 2.267 - 2TET C37 61 2.988 0.655 2.401 - 2TET C38 62 3.074 0.558 2.452 - 2TET C39 63 3.174 0.500 2.376 - 2TET C40 64 3.184 0.537 2.239 - 2TET C41 65 3.272 0.397 2.437 - 2TET N2 66 3.392 0.386 2.366 - 2TET C42 67 3.206 0.260 2.442 - 2TET C43 68 3.483 0.671 2.031 - 2TET C44 69 3.603 0.701 2.104 - 2TET H20 70 3.479 0.883 2.363 - 2TET H21 71 3.271 0.847 2.227 - 2TET H22 72 2.900 0.631 1.997 - 2TET H23 73 2.900 0.809 1.583 - 2TET H24 74 2.794 0.675 1.575 - 2TET H25 75 2.963 0.640 1.560 - 2TET H26 76 3.146 0.741 1.663 - 2TET H27 77 3.346 0.766 1.816 - 2TET H28 78 2.939 0.770 2.226 - 2TET H29 79 2.923 0.714 2.465 - 2TET H30 80 3.060 0.530 2.556 - 2TET H31 81 3.255 0.491 2.173 - 2TET H32 82 3.298 0.420 2.540 - 2TET H33 83 3.398 0.310 2.297 - 2TET H34 84 3.174 0.239 2.339 - 2TET H35 85 3.127 0.260 2.518 - 2TET H36 86 3.288 0.190 2.464 - 2TET H37 87 3.485 0.601 1.948 - 2TET H38 88 3.696 0.665 2.063 - 3TET C45 89 3.502 0.466 2.389 - 3TET O5 90 3.496 0.563 2.463 - 3TET C46 91 3.617 0.433 2.305 - 3TET C47 92 3.747 0.469 2.349 - 3TET C48 93 3.856 0.447 2.271 - 3TET C49 94 3.846 0.368 2.151 - 3TET C50 95 3.966 0.344 2.065 - 3TET C51 96 4.003 0.224 2.001 - 3TET C52 97 4.112 0.224 1.910 - 3TET C53 98 4.195 0.334 1.886 - 3TET O6 99 4.304 0.319 1.807 - 3TET C54 100 4.413 0.412 1.797 - 3TET C55 101 4.161 0.451 1.956 - 3TET C56 102 4.047 0.458 2.031 - 3TET C57 103 3.928 0.095 2.024 - 3TET C58 104 3.909 0.011 1.921 - 3TET C59 105 3.846 -0.114 1.936 - 3TET C60 106 3.808 -0.152 2.063 - 3TET C61 107 3.818 -0.069 2.173 - 3TET C62 108 3.882 0.058 2.151 - 3TET C63 109 3.780 -0.113 2.313 - 3TET N3 110 3.791 -0.004 2.410 - 3TET C64 111 3.889 -0.210 2.367 - 3TET C65 112 3.721 0.332 2.104 - 3TET C66 113 3.609 0.364 2.181 - 3TET H39 114 3.759 0.526 2.441 - 3TET H40 115 3.956 0.479 2.301 - 3TET H41 116 4.130 0.126 1.866 - 3TET H42 117 4.497 0.371 1.741 - 3TET H43 118 4.436 0.434 1.902 - 3TET H44 119 4.387 0.505 1.747 - 3TET H45 120 4.225 0.536 1.934 - 3TET H46 121 4.017 0.556 2.067 - 3TET H47 122 3.934 0.043 1.820 - 3TET H48 123 3.828 -0.172 1.845 - 3TET H49 124 3.755 -0.245 2.078 - 3TET H50 125 3.889 0.135 2.226 - 3TET H51 126 3.683 -0.165 2.318 - 3TET H52 127 3.874 -0.001 2.468 - 3TET H53 128 3.902 -0.292 2.296 - 3TET H54 129 3.857 -0.251 2.463 - 3TET H55 130 3.982 -0.155 2.377 - 3TET H56 131 3.707 0.274 2.013 - 3TET H57 132 3.513 0.332 2.142 - 4TET C67 133 3.683 0.070 2.453 - 4TET O7 134 3.575 0.060 2.393 - 4TET C68 135 3.697 0.165 2.567 - 4TET C69 136 3.588 0.235 2.624 - 4TET C70 137 3.604 0.325 2.729 - 4TET C71 138 3.732 0.359 2.780 - 4TET C72 139 3.740 0.450 2.897 - 4TET C73 140 3.822 0.430 3.012 - 4TET C74 141 3.812 0.520 3.120 - 4TET C75 142 3.726 0.623 3.124 - 4TET O8 143 3.724 0.692 3.236 - 4TET C76 144 3.683 0.826 3.237 - 4TET C77 145 3.648 0.645 3.012 - 4TET C78 146 3.653 0.558 2.905 - 4TET C79 147 3.914 0.320 3.035 - 4TET C80 148 4.043 0.342 3.075 - 4TET C81 149 4.137 0.235 3.087 - 4TET C82 150 4.104 0.110 3.056 - 4TET C83 151 3.976 0.079 3.020 - 4TET C84 152 3.877 0.185 3.004 - 4TET C85 153 3.942 -0.065 2.982 - 4TET N4 154 3.904 -0.079 2.840 - 4TET C86 155 3.820 -0.114 3.061 - 4TET C87 156 3.842 0.301 2.718 - 4TET C88 157 3.825 0.203 2.618 - 4TET H58 158 3.490 0.208 2.586 - 4TET H59 159 3.516 0.366 2.774 - 4TET H60 160 3.863 0.497 3.214 - 4TET H61 161 3.721 0.886 3.154 - 4TET H62 162 3.711 0.877 3.330 - 4TET H63 163 3.573 0.831 3.229 - 4TET H64 164 3.573 0.724 3.017 - 4TET H65 165 3.586 0.579 2.822 - 4TET H66 166 4.069 0.445 3.094 - 4TET H67 167 4.239 0.261 3.110 - 4TET H68 168 4.185 0.038 3.051 - 4TET H69 169 3.775 0.160 2.980 - 4TET H70 170 4.022 -0.137 3.000 - 4TET H71 171 3.839 -0.007 2.805 - 4TET H72 172 3.849 -0.106 3.166 - 4TET H73 173 3.791 -0.216 3.032 - 4TET H74 174 3.738 -0.044 3.048 - 4TET H75 175 3.944 0.322 2.750 - 4TET H76 176 3.916 0.157 2.577 - 5CAP C89 177 3.588 1.036 1.880 - 5CAP O9 178 3.617 1.073 2.017 - 5CAP H77 179 3.562 1.124 1.822 - 5CAP H78 180 3.513 0.959 1.868 - 5CAP H79 181 3.678 0.988 1.838 - 6CAP C90 182 4.163 -0.327 2.604 - 6CAP C91 183 4.214 -0.202 2.684 - 6CAP C92 184 4.265 -0.083 2.588 - 6CAP C93 185 4.342 -0.253 2.759 - 6CAP O10 186 4.116 -0.161 2.780 - 6CAP C94 187 3.994 -0.107 2.746 - 6CAP O11 188 3.956 -0.087 2.635 - 6CAP H80 189 4.248 -0.360 2.545 - 6CAP H81 190 4.082 -0.312 2.533 - 6CAP H82 191 4.128 -0.406 2.672 - 6CAP H83 192 4.179 -0.032 2.544 - 6CAP H84 193 4.331 -0.126 2.513 - 6CAP H85 194 4.313 -0.009 2.652 - 6CAP H86 195 4.380 -0.168 2.817 - 6CAP H87 196 4.319 -0.332 2.830 - 6CAP H88 197 4.419 -0.284 2.687 - 4.31461 4.31461 4.31461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242800.0 - 197 - 1TET C1 1 3.576 1.082 2.055 - 1TET O1 2 3.451 1.063 2.038 - 1TET C2 3 3.608 1.125 2.188 - 1TET C3 4 3.508 1.157 2.283 - 1TET C4 5 3.544 1.208 2.407 - 1TET C5 6 3.677 1.222 2.450 - 1TET C6 7 3.708 1.279 2.588 - 1TET C7 8 3.816 1.229 2.672 - 1TET C8 9 3.845 1.303 2.792 - 1TET C9 10 3.768 1.413 2.834 - 1TET O2 11 3.809 1.478 2.948 - 1TET C10 12 3.713 1.544 3.024 - 1TET C11 13 3.658 1.448 2.756 - 1TET C12 14 3.626 1.385 2.638 - 1TET C13 15 3.889 1.104 2.643 - 1TET C14 16 4.027 1.100 2.650 - 1TET C15 17 4.104 0.986 2.614 - 1TET C16 18 4.039 0.869 2.573 - 1TET C17 19 3.896 0.865 2.564 - 1TET C18 20 3.823 0.982 2.608 - 1TET C19 21 3.816 0.739 2.530 - 1TET N1 22 3.701 0.774 2.454 - 1TET C20 23 3.763 0.677 2.667 - 1TET C21 24 3.779 1.186 2.357 - 1TET C22 25 3.743 1.132 2.231 - 1TET H1 26 3.403 1.148 2.260 - 1TET H2 27 3.461 1.235 2.472 - 1TET H3 28 3.924 1.261 2.854 - 1TET H4 29 3.624 1.481 3.035 - 1TET H5 30 3.684 1.635 2.969 - 1TET H6 31 3.749 1.578 3.121 - 1TET H7 32 3.596 1.533 2.784 - 1TET H8 33 3.536 1.420 2.589 - 1TET H9 34 4.083 1.191 2.675 - 1TET H10 35 4.212 0.984 2.632 - 1TET H11 36 4.102 0.790 2.534 - 1TET H12 37 3.715 0.987 2.603 - 1TET H13 38 3.871 0.660 2.478 - 1TET H14 39 3.606 0.765 2.491 - 1TET H15 40 3.688 0.597 2.659 - 1TET H16 41 3.722 0.756 2.733 - 1TET H17 42 3.847 0.639 2.725 - 1TET H18 43 3.885 1.200 2.372 - 1TET H19 44 3.815 1.103 2.155 - 2TET C23 45 3.697 0.774 2.316 - 2TET O3 46 3.807 0.772 2.255 - 2TET C24 47 3.572 0.748 2.246 - 2TET C25 48 3.447 0.785 2.308 - 2TET C26 49 3.326 0.773 2.232 - 2TET C27 50 3.336 0.727 2.100 - 2TET C28 51 3.216 0.721 2.018 - 2TET C29 52 3.089 0.658 2.050 - 2TET C30 53 2.986 0.648 1.959 - 2TET C31 54 2.993 0.713 1.833 - 2TET O4 55 2.882 0.699 1.747 - 2TET C32 56 2.889 0.750 1.616 - 2TET C33 57 3.107 0.785 1.806 - 2TET C34 58 3.212 0.791 1.898 - 2TET C35 59 3.074 0.597 2.183 - 2TET C36 60 2.959 0.612 2.260 - 2TET C37 61 2.953 0.566 2.391 - 2TET C38 62 3.046 0.475 2.432 - 2TET C39 63 3.160 0.447 2.365 - 2TET C40 64 3.171 0.508 2.234 - 2TET C41 65 3.263 0.350 2.419 - 2TET N2 66 3.386 0.351 2.344 - 2TET C42 67 3.212 0.206 2.399 - 2TET C43 68 3.458 0.699 2.046 - 2TET C44 69 3.580 0.705 2.114 - 2TET H20 70 3.435 0.819 2.410 - 2TET H21 71 3.228 0.793 2.273 - 2TET H22 72 2.898 0.593 1.989 - 2TET H23 73 2.879 0.859 1.614 - 2TET H24 74 2.813 0.709 1.549 - 2TET H25 75 2.988 0.726 1.575 - 2TET H26 76 3.126 0.837 1.713 - 2TET H27 77 3.298 0.855 1.882 - 2TET H28 78 2.879 0.677 2.224 - 2TET H29 79 2.875 0.597 2.460 - 2TET H30 80 3.030 0.426 2.529 - 2TET H31 81 3.254 0.483 2.169 - 2TET H32 82 3.280 0.376 2.524 - 2TET H33 83 3.383 0.293 2.261 - 2TET H34 84 3.188 0.190 2.294 - 2TET H35 85 3.116 0.191 2.449 - 2TET H36 86 3.285 0.131 2.431 - 2TET H37 87 3.462 0.670 1.942 - 2TET H38 88 3.677 0.680 2.073 - 3TET C45 89 3.508 0.412 2.383 - 3TET O5 90 3.507 0.478 2.485 - 3TET C46 91 3.625 0.403 2.296 - 3TET C47 92 3.753 0.440 2.336 - 3TET C48 93 3.863 0.429 2.261 - 3TET C49 94 3.858 0.389 2.127 - 3TET C50 95 3.982 0.375 2.058 - 3TET C51 96 4.020 0.243 2.015 - 3TET C52 97 4.135 0.237 1.935 - 3TET C53 98 4.213 0.352 1.904 - 3TET O6 99 4.331 0.332 1.834 - 3TET C54 100 4.384 0.454 1.772 - 3TET C55 101 4.170 0.477 1.952 - 3TET C56 102 4.055 0.487 2.031 - 3TET C57 103 3.940 0.120 2.033 - 3TET C58 104 3.906 0.041 1.921 - 3TET C59 105 3.836 -0.076 1.942 - 3TET C60 106 3.795 -0.115 2.070 - 3TET C61 107 3.829 -0.036 2.177 - 3TET C62 108 3.900 0.080 2.161 - 3TET C63 109 3.785 -0.086 2.317 - 3TET N3 110 3.796 0.020 2.416 - 3TET C64 111 3.875 -0.207 2.365 - 3TET C65 112 3.735 0.347 2.080 - 3TET C66 113 3.620 0.357 2.160 - 3TET H39 114 3.756 0.479 2.437 - 3TET H40 115 3.959 0.461 2.299 - 3TET H41 116 4.168 0.143 1.892 - 3TET H42 117 4.428 0.524 1.842 - 3TET H43 118 4.305 0.505 1.716 - 3TET H44 119 4.460 0.431 1.697 - 3TET H45 120 4.210 0.573 1.922 - 3TET H46 121 4.021 0.583 2.068 - 3TET H47 122 3.946 0.069 1.825 - 3TET H48 123 3.812 -0.133 1.853 - 3TET H49 124 3.728 -0.200 2.073 - 3TET H50 125 3.915 0.154 2.239 - 3TET H51 126 3.686 -0.132 2.311 - 3TET H52 127 3.878 0.019 2.478 - 3TET H53 128 3.879 -0.281 2.285 - 3TET H54 129 3.834 -0.245 2.459 - 3TET H55 130 3.976 -0.172 2.384 - 3TET H56 131 3.715 0.296 1.986 - 3TET H57 132 3.524 0.323 2.125 - 4TET C67 133 3.676 0.081 2.469 - 4TET O7 134 3.570 0.056 2.414 - 4TET C68 135 3.684 0.170 2.586 - 4TET C69 136 3.575 0.188 2.667 - 4TET C70 137 3.570 0.267 2.778 - 4TET C71 138 3.691 0.334 2.814 - 4TET C72 139 3.694 0.404 2.940 - 4TET C73 140 3.786 0.380 3.048 - 4TET C74 141 3.778 0.463 3.164 - 4TET C75 142 3.688 0.576 3.174 - 4TET O8 143 3.685 0.647 3.287 - 4TET C76 144 3.620 0.778 3.289 - 4TET C77 145 3.598 0.596 3.067 - 4TET C78 146 3.607 0.512 2.951 - 4TET C79 147 3.881 0.272 3.051 - 4TET C80 148 4.012 0.296 3.096 - 4TET C81 149 4.104 0.192 3.082 - 4TET C82 150 4.071 0.064 3.048 - 4TET C83 151 3.939 0.038 3.011 - 4TET C84 152 3.838 0.142 3.010 - 4TET C85 153 3.909 -0.093 2.953 - 4TET N4 154 3.898 -0.076 2.809 - 4TET C86 155 3.782 -0.145 3.013 - 4TET C87 156 3.808 0.313 2.739 - 4TET C88 157 3.804 0.230 2.626 - 4TET H58 158 3.482 0.137 2.646 - 4TET H59 159 3.482 0.283 2.840 - 4TET H60 160 3.835 0.432 3.252 - 4TET H61 161 3.619 0.802 3.396 - 4TET H62 162 3.520 0.783 3.243 - 4TET H63 163 3.677 0.855 3.235 - 4TET H64 164 3.516 0.666 3.071 - 4TET H65 165 3.537 0.539 2.874 - 4TET H66 166 4.048 0.395 3.124 - 4TET H67 167 4.208 0.212 3.107 - 4TET H68 168 4.147 -0.013 3.055 - 4TET H69 169 3.735 0.134 2.975 - 4TET H70 170 3.993 -0.161 2.971 - 4TET H71 171 3.821 -0.015 2.780 - 4TET H72 172 3.787 -0.147 3.123 - 4TET H73 173 3.755 -0.248 2.987 - 4TET H74 174 3.694 -0.091 2.976 - 4TET H75 175 3.906 0.350 2.768 - 4TET H76 176 3.898 0.227 2.573 - 5CAP C89 177 3.619 1.051 1.825 - 5CAP O9 178 3.669 1.088 1.954 - 5CAP H77 179 3.558 1.137 1.793 - 5CAP H78 180 3.563 0.958 1.818 - 5CAP H79 181 3.704 1.044 1.756 - 6CAP C90 182 4.257 -0.134 2.565 - 6CAP C91 183 4.244 -0.095 2.714 - 6CAP C92 184 4.268 0.053 2.743 - 6CAP C93 185 4.347 -0.165 2.796 - 6CAP O10 186 4.114 -0.129 2.763 - 6CAP C94 187 3.999 -0.073 2.724 - 6CAP O11 188 3.977 -0.022 2.617 - 6CAP H80 189 4.242 -0.240 2.541 - 6CAP H81 190 4.349 -0.100 2.519 - 6CAP H82 191 4.184 -0.076 2.507 - 6CAP H83 192 4.201 0.111 2.681 - 6CAP H84 193 4.368 0.084 2.711 - 6CAP H85 194 4.259 0.077 2.850 - 6CAP H86 195 4.336 -0.273 2.804 - 6CAP H87 196 4.444 -0.148 2.750 - 6CAP H88 197 4.352 -0.130 2.900 - 4.31766 4.31766 4.31766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244000.0 - 197 - 1TET C1 1 4.091 1.413 2.224 - 1TET O1 2 4.089 1.332 2.131 - 1TET C2 3 4.012 1.378 2.346 - 1TET C3 4 3.936 1.257 2.355 - 1TET C4 5 3.866 1.220 2.470 - 1TET C5 6 3.890 1.302 2.587 - 1TET C6 7 3.828 1.269 2.711 - 1TET C7 8 3.829 1.136 2.758 - 1TET C8 9 3.756 1.108 2.870 - 1TET C9 10 3.675 1.206 2.936 - 1TET O2 11 3.607 1.155 3.043 - 1TET C10 12 3.505 1.242 3.099 - 1TET C11 13 3.670 1.335 2.886 - 1TET C12 14 3.755 1.364 2.779 - 1TET C13 15 3.914 1.030 2.704 - 1TET C14 16 4.052 1.038 2.692 - 1TET C15 17 4.123 0.937 2.631 - 1TET C16 18 4.060 0.815 2.597 - 1TET C17 19 3.921 0.801 2.617 - 1TET C18 20 3.850 0.912 2.668 - 1TET C19 21 3.838 0.674 2.592 - 1TET N1 22 3.739 0.694 2.491 - 1TET C20 23 3.779 0.606 2.718 - 1TET C21 24 3.961 1.421 2.576 - 1TET C22 25 4.024 1.456 2.462 - 1TET H1 26 3.935 1.196 2.267 - 1TET H2 27 3.808 1.128 2.473 - 1TET H3 28 3.753 1.009 2.915 - 1TET H4 29 3.550 1.334 3.137 - 1TET H5 30 3.460 1.190 3.184 - 1TET H6 31 3.429 1.267 3.023 - 1TET H7 32 3.607 1.417 2.919 - 1TET H8 33 3.742 1.465 2.739 - 1TET H9 34 4.111 1.121 2.730 - 1TET H10 35 4.228 0.951 2.613 - 1TET H11 36 4.112 0.736 2.543 - 1TET H12 37 3.742 0.901 2.662 - 1TET H13 38 3.910 0.603 2.552 - 1TET H14 39 3.645 0.655 2.503 - 1TET H15 40 3.850 0.590 2.799 - 1TET H16 41 3.736 0.508 2.700 - 1TET H17 42 3.703 0.672 2.760 - 1TET H18 43 3.986 1.479 2.664 - 1TET H19 44 4.088 1.543 2.460 - 2TET C23 45 3.763 0.711 2.355 - 2TET O3 46 3.883 0.718 2.317 - 2TET C24 47 3.650 0.713 2.264 - 2TET C25 48 3.670 0.671 2.129 - 2TET C26 49 3.565 0.662 2.040 - 2TET C27 50 3.434 0.706 2.085 - 2TET C28 51 3.321 0.701 1.996 - 2TET C29 52 3.190 0.669 2.037 - 2TET C30 53 3.082 0.683 1.938 - 2TET C31 54 3.115 0.708 1.803 - 2TET O4 55 3.031 0.685 1.697 - 2TET C32 56 2.932 0.580 1.699 - 2TET C33 57 3.243 0.742 1.770 - 2TET C34 58 3.345 0.742 1.865 - 2TET C35 59 3.149 0.616 2.168 - 2TET C36 60 3.030 0.660 2.230 - 2TET C37 61 2.992 0.608 2.357 - 2TET C38 62 3.069 0.519 2.424 - 2TET C39 63 3.192 0.470 2.368 - 2TET C40 64 3.230 0.522 2.239 - 2TET C41 65 3.275 0.367 2.436 - 2TET N2 66 3.399 0.329 2.362 - 2TET C42 67 3.199 0.238 2.471 - 2TET C43 68 3.418 0.764 2.214 - 2TET C44 69 3.521 0.755 2.313 - 2TET H20 70 3.768 0.644 2.091 - 2TET H21 71 3.586 0.614 1.944 - 2TET H22 72 2.980 0.653 1.957 - 2TET H23 73 2.965 0.496 1.761 - 2TET H24 74 2.908 0.530 1.605 - 2TET H25 75 2.842 0.629 1.739 - 2TET H26 76 3.269 0.771 1.669 - 2TET H27 77 3.438 0.779 1.824 - 2TET H28 78 2.971 0.731 2.175 - 2TET H29 79 2.905 0.653 2.404 - 2TET H30 80 3.047 0.482 2.523 - 2TET H31 81 3.322 0.490 2.191 - 2TET H32 82 3.313 0.420 2.523 - 2TET H33 83 3.395 0.256 2.290 - 2TET H34 84 3.122 0.255 2.546 - 2TET H35 85 3.270 0.163 2.508 - 2TET H36 86 3.145 0.199 2.386 - 2TET H37 87 3.320 0.804 2.237 - 2TET H38 88 3.507 0.802 2.410 - 3TET C45 89 3.516 0.392 2.379 - 3TET O5 90 3.531 0.471 2.471 - 3TET C46 91 3.633 0.365 2.291 - 3TET C47 92 3.763 0.370 2.342 - 3TET C48 93 3.870 0.360 2.253 - 3TET C49 94 3.850 0.335 2.116 - 3TET C50 95 3.956 0.326 2.019 - 3TET C51 96 3.989 0.203 1.956 - 3TET C52 97 4.092 0.211 1.853 - 3TET C53 98 4.171 0.326 1.835 - 3TET O6 99 4.277 0.309 1.743 - 3TET C54 100 4.339 0.428 1.696 - 3TET C55 101 4.142 0.440 1.915 - 3TET C56 102 4.036 0.440 2.007 - 3TET C57 103 3.924 0.074 1.981 - 3TET C58 104 3.873 -0.001 1.876 - 3TET C59 105 3.816 -0.130 1.903 - 3TET C60 106 3.808 -0.178 2.039 - 3TET C61 107 3.858 -0.101 2.139 - 3TET C62 108 3.914 0.025 2.114 - 3TET C63 109 3.866 -0.159 2.284 - 3TET N3 110 3.790 -0.078 2.379 - 3TET C64 111 4.009 -0.173 2.333 - 3TET C65 112 3.717 0.330 2.064 - 3TET C66 113 3.607 0.347 2.154 - 3TET H39 114 3.777 0.394 2.448 - 3TET H40 115 3.970 0.364 2.296 - 3TET H41 116 4.106 0.124 1.789 - 3TET H42 117 4.389 0.484 1.775 - 3TET H43 118 4.262 0.492 1.651 - 3TET H44 119 4.416 0.399 1.623 - 3TET H45 120 4.203 0.530 1.907 - 3TET H46 121 4.017 0.529 2.067 - 3TET H47 122 3.880 0.029 1.773 - 3TET H48 123 3.779 -0.192 1.822 - 3TET H49 124 3.757 -0.272 2.059 - 3TET H50 125 3.959 0.083 2.194 - 3TET H51 126 3.820 -0.257 2.274 - 3TET H52 127 3.844 -0.011 2.433 - 3TET H53 128 4.009 -0.204 2.437 - 3TET H54 129 4.057 -0.075 2.324 - 3TET H55 130 4.067 -0.249 2.280 - 3TET H56 131 3.698 0.310 1.959 - 3TET H57 132 3.507 0.348 2.113 - 4TET C67 133 3.665 -0.108 2.423 - 4TET O7 134 3.595 -0.188 2.363 - 4TET C68 135 3.602 -0.027 2.525 - 4TET C69 136 3.483 -0.063 2.594 - 4TET C70 137 3.427 0.017 2.691 - 4TET C71 138 3.478 0.146 2.716 - 4TET C72 139 3.422 0.227 2.821 - 4TET C73 140 3.493 0.286 2.937 - 4TET C74 141 3.419 0.375 3.020 - 4TET C75 142 3.279 0.386 3.015 - 4TET O8 143 3.202 0.459 3.101 - 4TET C76 144 3.271 0.576 3.150 - 4TET C77 145 3.214 0.319 2.911 - 4TET C78 146 3.284 0.251 2.815 - 4TET C79 147 3.640 0.272 2.963 - 4TET C80 148 3.719 0.385 3.010 - 4TET C81 149 3.860 0.368 3.028 - 4TET C82 150 3.919 0.242 3.002 - 4TET C83 151 3.844 0.136 2.952 - 4TET C84 152 3.707 0.156 2.938 - 4TET C85 153 3.913 -0.002 2.930 - 4TET N4 154 3.901 -0.025 2.786 - 4TET C86 155 3.851 -0.121 3.005 - 4TET C87 156 3.596 0.182 2.650 - 4TET C88 157 3.652 0.102 2.551 - 4TET H58 158 3.441 -0.161 2.577 - 4TET H59 159 3.339 -0.020 2.743 - 4TET H60 160 3.469 0.428 3.100 - 4TET H61 161 3.189 0.639 3.187 - 4TET H62 162 3.331 0.621 3.071 - 4TET H63 163 3.337 0.554 3.234 - 4TET H64 164 3.106 0.330 2.909 - 4TET H65 165 3.224 0.203 2.737 - 4TET H66 166 3.672 0.481 3.030 - 4TET H67 167 3.919 0.445 3.076 - 4TET H68 168 4.021 0.230 3.036 - 4TET H69 169 3.654 0.073 2.894 - 4TET H70 170 4.019 0.004 2.957 - 4TET H71 171 3.807 -0.041 2.752 - 4TET H72 172 3.862 -0.210 2.942 - 4TET H73 173 3.744 -0.100 3.014 - 4TET H74 174 3.896 -0.143 3.102 - 4TET H75 175 3.644 0.277 2.673 - 4TET H76 176 3.738 0.142 2.497 - 5CAP C89 177 4.236 1.570 2.111 - 5CAP O9 178 4.162 1.533 2.229 - 5CAP H77 179 4.169 1.621 2.041 - 5CAP H78 180 4.277 1.478 2.067 - 5CAP H79 181 4.319 1.632 2.144 - 6CAP C90 182 4.037 0.339 2.666 - 6CAP C91 183 4.141 0.226 2.681 - 6CAP C92 184 4.246 0.279 2.783 - 6CAP C93 185 4.200 0.201 2.545 - 6CAP O10 186 4.089 0.106 2.739 - 6CAP C94 187 3.977 0.044 2.696 - 6CAP O11 188 3.946 0.031 2.576 - 6CAP H80 189 4.081 0.429 2.621 - 6CAP H81 190 4.003 0.383 2.762 - 6CAP H82 191 3.950 0.312 2.607 - 6CAP H83 192 4.194 0.303 2.876 - 6CAP H84 193 4.297 0.366 2.741 - 6CAP H85 194 4.324 0.207 2.807 - 6CAP H86 195 4.234 0.097 2.547 - 6CAP H87 196 4.125 0.208 2.466 - 6CAP H88 197 4.281 0.271 2.522 - 4.31223 4.31223 4.31223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244200.0 - 197 - 1TET C1 1 4.349 1.319 2.213 - 1TET O1 2 4.353 1.245 2.113 - 1TET C2 3 4.235 1.315 2.304 - 1TET C3 4 4.142 1.210 2.300 - 1TET C4 5 4.037 1.213 2.388 - 1TET C5 6 4.019 1.311 2.491 - 1TET C6 7 3.899 1.305 2.577 - 1TET C7 8 3.847 1.194 2.651 - 1TET C8 9 3.733 1.209 2.735 - 1TET C9 10 3.677 1.334 2.754 - 1TET O2 11 3.570 1.338 2.842 - 1TET C10 12 3.520 1.466 2.882 - 1TET C11 13 3.724 1.445 2.682 - 1TET C12 14 3.837 1.430 2.602 - 1TET C13 15 3.913 1.059 2.652 - 1TET C14 16 4.052 1.052 2.678 - 1TET C15 17 4.117 0.930 2.671 - 1TET C16 18 4.044 0.816 2.626 - 1TET C17 19 3.906 0.819 2.590 - 1TET C18 20 3.843 0.945 2.603 - 1TET C19 21 3.831 0.693 2.556 - 1TET N1 22 3.711 0.717 2.477 - 1TET C20 23 3.792 0.616 2.682 - 1TET C21 24 4.110 1.419 2.485 - 1TET C22 25 4.213 1.417 2.397 - 1TET H1 26 4.149 1.133 2.224 - 1TET H2 27 3.961 1.135 2.382 - 1TET H3 28 3.698 1.133 2.803 - 1TET H4 29 3.466 1.464 2.977 - 1TET H5 30 3.444 1.507 2.816 - 1TET H6 31 3.600 1.539 2.894 - 1TET H7 32 3.669 1.537 2.693 - 1TET H8 33 3.872 1.520 2.552 - 1TET H9 34 4.111 1.139 2.699 - 1TET H10 35 4.222 0.932 2.701 - 1TET H11 36 4.105 0.726 2.616 - 1TET H12 37 3.734 0.949 2.602 - 1TET H13 38 3.892 0.623 2.499 - 1TET H14 39 3.627 0.666 2.505 - 1TET H15 40 3.875 0.590 2.747 - 1TET H16 41 3.747 0.520 2.654 - 1TET H17 42 3.719 0.672 2.743 - 1TET H18 43 4.101 1.501 2.556 - 1TET H19 44 4.278 1.503 2.401 - 2TET C23 45 3.719 0.740 2.343 - 2TET O3 46 3.821 0.783 2.289 - 2TET C24 47 3.599 0.707 2.263 - 2TET C25 48 3.606 0.658 2.131 - 2TET C26 49 3.487 0.634 2.056 - 2TET C27 50 3.362 0.657 2.110 - 2TET C28 51 3.234 0.650 2.033 - 2TET C29 52 3.119 0.603 2.089 - 2TET C30 53 3.003 0.606 2.014 - 2TET C31 54 2.994 0.656 1.890 - 2TET O4 55 2.874 0.643 1.823 - 2TET C32 56 2.842 0.743 1.719 - 2TET C33 57 3.115 0.692 1.827 - 2TET C34 58 3.235 0.687 1.900 - 2TET C35 59 3.100 0.540 2.219 - 2TET C36 60 2.999 0.575 2.316 - 2TET C37 61 3.003 0.527 2.448 - 2TET C38 62 3.088 0.426 2.483 - 2TET C39 63 3.180 0.375 2.388 - 2TET C40 64 3.180 0.434 2.259 - 2TET C41 65 3.287 0.281 2.423 - 2TET N2 66 3.414 0.290 2.347 - 2TET C42 67 3.236 0.136 2.411 - 2TET C43 68 3.354 0.706 2.245 - 2TET C44 69 3.474 0.734 2.317 - 2TET H20 70 3.703 0.651 2.086 - 2TET H21 71 3.489 0.602 1.953 - 2TET H22 72 2.909 0.565 2.051 - 2TET H23 73 2.888 0.721 1.623 - 2TET H24 74 2.872 0.840 1.760 - 2TET H25 75 2.733 0.750 1.709 - 2TET H26 76 3.118 0.720 1.723 - 2TET H27 77 3.334 0.707 1.859 - 2TET H28 78 2.927 0.651 2.288 - 2TET H29 79 2.932 0.559 2.526 - 2TET H30 80 3.079 0.381 2.582 - 2TET H31 81 3.255 0.402 2.188 - 2TET H32 82 3.319 0.298 2.527 - 2TET H33 83 3.416 0.238 2.260 - 2TET H34 84 3.170 0.117 2.496 - 2TET H35 85 3.321 0.069 2.407 - 2TET H36 86 3.177 0.118 2.320 - 2TET H37 87 3.256 0.716 2.289 - 2TET H38 88 3.470 0.778 2.416 - 3TET C45 89 3.525 0.374 2.379 - 3TET O5 90 3.527 0.442 2.479 - 3TET C46 91 3.639 0.366 2.294 - 3TET C47 92 3.772 0.401 2.340 - 3TET C48 93 3.878 0.406 2.256 - 3TET C49 94 3.867 0.378 2.119 - 3TET C50 95 3.982 0.389 2.030 - 3TET C51 96 4.043 0.275 1.981 - 3TET C52 97 4.164 0.292 1.909 - 3TET C53 98 4.227 0.413 1.887 - 3TET O6 99 4.346 0.414 1.811 - 3TET C54 100 4.432 0.526 1.822 - 3TET C55 101 4.164 0.529 1.935 - 3TET C56 102 4.037 0.515 2.005 - 3TET C57 103 4.002 0.134 2.011 - 3TET C58 104 3.988 0.038 1.907 - 3TET C59 105 3.944 -0.093 1.946 - 3TET C60 106 3.922 -0.127 2.079 - 3TET C61 107 3.932 -0.039 2.179 - 3TET C62 108 3.974 0.092 2.145 - 3TET C63 109 3.914 -0.086 2.319 - 3TET N3 110 3.793 -0.032 2.385 - 3TET C64 111 4.034 -0.056 2.395 - 3TET C65 112 3.740 0.343 2.072 - 3TET C66 113 3.629 0.342 2.159 - 3TET H39 114 3.785 0.410 2.447 - 3TET H40 115 3.976 0.426 2.300 - 3TET H41 116 4.221 0.204 1.879 - 3TET H42 117 4.536 0.493 1.810 - 3TET H43 118 4.431 0.560 1.927 - 3TET H44 119 4.401 0.604 1.751 - 3TET H45 120 4.203 0.624 1.899 - 3TET H46 121 3.987 0.604 2.042 - 3TET H47 122 4.012 0.060 1.803 - 3TET H48 123 3.944 -0.167 1.867 - 3TET H49 124 3.894 -0.229 2.103 - 3TET H50 125 3.995 0.163 2.224 - 3TET H51 126 3.909 -0.196 2.319 - 3TET H52 127 3.799 0.060 2.429 - 3TET H53 128 4.049 -0.106 2.491 - 3TET H54 129 4.033 0.053 2.410 - 3TET H55 130 4.124 -0.086 2.340 - 3TET H56 131 3.733 0.325 1.966 - 3TET H57 132 3.530 0.343 2.115 - 4TET C67 133 3.680 -0.103 2.428 - 4TET O7 134 3.660 -0.212 2.376 - 4TET C68 135 3.586 -0.041 2.527 - 4TET C69 136 3.489 -0.123 2.585 - 4TET C70 137 3.411 -0.067 2.690 - 4TET C71 138 3.419 0.060 2.737 - 4TET C72 139 3.327 0.117 2.840 - 4TET C73 140 3.365 0.206 2.942 - 4TET C74 141 3.266 0.246 3.033 - 4TET C75 142 3.133 0.205 3.026 - 4TET O8 143 3.048 0.248 3.122 - 4TET C76 144 2.930 0.170 3.155 - 4TET C77 145 3.097 0.125 2.917 - 4TET C78 146 3.189 0.085 2.823 - 4TET C79 147 3.507 0.247 2.974 - 4TET C80 148 3.541 0.378 3.011 - 4TET C81 149 3.678 0.414 3.027 - 4TET C82 150 3.778 0.322 3.002 - 4TET C83 151 3.745 0.193 2.965 - 4TET C84 152 3.610 0.156 2.960 - 4TET C85 153 3.852 0.091 2.931 - 4TET N4 154 3.865 0.077 2.786 - 4TET C86 155 3.820 -0.045 2.994 - 4TET C87 156 3.518 0.139 2.676 - 4TET C88 157 3.601 0.093 2.572 - 4TET H58 158 3.478 -0.227 2.559 - 4TET H59 159 3.337 -0.131 2.737 - 4TET H60 160 3.285 0.315 3.115 - 4TET H61 161 2.881 0.223 3.236 - 4TET H62 162 2.961 0.073 3.196 - 4TET H63 163 2.861 0.152 3.073 - 4TET H64 164 2.996 0.087 2.909 - 4TET H65 165 3.155 0.026 2.738 - 4TET H66 166 3.452 0.438 3.016 - 4TET H67 167 3.693 0.519 3.042 - 4TET H68 168 3.882 0.351 2.996 - 4TET H69 169 3.584 0.054 2.934 - 4TET H70 170 3.949 0.122 2.972 - 4TET H71 171 3.773 0.066 2.742 - 4TET H72 172 3.916 -0.097 2.993 - 4TET H73 173 3.744 -0.102 2.940 - 4TET H74 174 3.786 -0.026 3.096 - 4TET H75 175 3.522 0.242 2.712 - 4TET H76 176 3.675 0.159 2.528 - 5CAP C89 177 4.569 1.410 2.177 - 5CAP O9 178 4.445 1.409 2.248 - 5CAP H77 179 4.612 1.309 2.186 - 5CAP H78 180 4.639 1.486 2.215 - 5CAP H79 181 4.549 1.428 2.071 - 6CAP C90 182 4.125 0.399 2.611 - 6CAP C91 183 4.162 0.286 2.713 - 6CAP C92 184 4.243 0.360 2.821 - 6CAP C93 185 4.245 0.181 2.643 - 6CAP O10 186 4.051 0.224 2.780 - 6CAP C94 187 3.948 0.162 2.709 - 6CAP O11 188 3.909 0.181 2.599 - 6CAP H80 189 4.210 0.463 2.584 - 6CAP H81 190 4.041 0.461 2.646 - 6CAP H82 191 4.086 0.352 2.520 - 6CAP H83 192 4.187 0.445 2.862 - 6CAP H84 193 4.337 0.397 2.780 - 6CAP H85 194 4.269 0.287 2.898 - 6CAP H86 195 4.328 0.216 2.580 - 6CAP H87 196 4.279 0.112 2.721 - 6CAP H88 197 4.176 0.131 2.574 - 4.31242 4.31242 4.31242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244400.0 - 197 - 1TET C1 1 3.968 1.591 2.281 - 1TET O1 2 3.971 1.532 2.174 - 1TET C2 3 3.922 1.512 2.404 - 1TET C3 4 3.841 1.399 2.394 - 1TET C4 5 3.790 1.326 2.506 - 1TET C5 6 3.819 1.374 2.632 - 1TET C6 7 3.770 1.317 2.758 - 1TET C7 8 3.781 1.175 2.787 - 1TET C8 9 3.736 1.134 2.916 - 1TET C9 10 3.678 1.210 3.012 - 1TET O2 11 3.636 1.146 3.128 - 1TET C10 12 3.519 1.196 3.186 - 1TET C11 13 3.663 1.349 2.978 - 1TET C12 14 3.709 1.401 2.859 - 1TET C13 15 3.845 1.076 2.701 - 1TET C14 16 3.980 1.090 2.656 - 1TET C15 17 4.052 0.988 2.587 - 1TET C16 18 3.976 0.874 2.556 - 1TET C17 19 3.844 0.854 2.603 - 1TET C18 20 3.778 0.957 2.678 - 1TET C19 21 3.781 0.721 2.565 - 1TET N1 22 3.679 0.755 2.467 - 1TET C20 23 3.722 0.652 2.687 - 1TET C21 24 3.900 1.490 2.650 - 1TET C22 25 3.944 1.560 2.534 - 1TET H1 26 3.807 1.371 2.295 - 1TET H2 27 3.722 1.241 2.496 - 1TET H3 28 3.747 1.029 2.944 - 1TET H4 29 3.496 1.124 3.266 - 1TET H5 30 3.427 1.187 3.126 - 1TET H6 31 3.536 1.298 3.222 - 1TET H7 32 3.616 1.412 3.052 - 1TET H8 33 3.698 1.506 2.839 - 1TET H9 34 4.034 1.182 2.668 - 1TET H10 35 4.150 1.008 2.544 - 1TET H11 36 4.024 0.807 2.485 - 1TET H12 37 3.675 0.946 2.709 - 1TET H13 38 3.858 0.660 2.516 - 1TET H14 39 3.585 0.775 2.500 - 1TET H15 40 3.655 0.715 2.746 - 1TET H16 41 3.806 0.617 2.747 - 1TET H17 42 3.670 0.561 2.655 - 1TET H18 43 3.909 1.533 2.749 - 1TET H19 44 4.008 1.646 2.548 - 2TET C23 45 3.692 0.735 2.329 - 2TET O3 46 3.806 0.713 2.284 - 2TET C24 47 3.578 0.718 2.235 - 2TET C25 48 3.459 0.773 2.270 - 2TET C26 49 3.343 0.760 2.183 - 2TET C27 50 3.360 0.686 2.064 - 2TET C28 51 3.261 0.678 1.954 - 2TET C29 52 3.134 0.620 1.980 - 2TET C30 53 3.035 0.614 1.881 - 2TET C31 54 3.061 0.662 1.752 - 2TET O4 55 2.963 0.647 1.660 - 2TET C32 56 2.989 0.691 1.526 - 2TET C33 57 3.190 0.721 1.730 - 2TET C34 58 3.289 0.722 1.826 - 2TET C35 59 3.089 0.565 2.114 - 2TET C36 60 2.994 0.625 2.192 - 2TET C37 61 2.960 0.581 2.316 - 2TET C38 62 3.017 0.461 2.363 - 2TET C39 63 3.107 0.385 2.284 - 2TET C40 64 3.156 0.450 2.166 - 2TET C41 65 3.165 0.259 2.340 - 2TET N2 66 3.304 0.246 2.304 - 2TET C42 67 3.083 0.135 2.298 - 2TET C43 68 3.483 0.623 2.036 - 2TET C44 69 3.586 0.643 2.122 - 2TET H20 70 3.448 0.825 2.364 - 2TET H21 71 3.243 0.796 2.205 - 2TET H22 72 2.932 0.581 1.890 - 2TET H23 73 3.091 0.671 1.491 - 2TET H24 74 2.962 0.796 1.532 - 2TET H25 75 2.917 0.639 1.463 - 2TET H26 76 3.212 0.762 1.631 - 2TET H27 77 3.384 0.771 1.811 - 2TET H28 78 2.943 0.713 2.154 - 2TET H29 79 2.885 0.636 2.372 - 2TET H30 80 2.987 0.419 2.460 - 2TET H31 81 3.237 0.399 2.116 - 2TET H32 82 3.163 0.264 2.449 - 2TET H33 83 3.337 0.156 2.271 - 2TET H34 84 3.118 0.046 2.351 - 2TET H35 85 3.089 0.114 2.191 - 2TET H36 86 2.977 0.153 2.317 - 2TET H37 87 3.496 0.557 1.952 - 2TET H38 88 3.678 0.591 2.101 - 3TET C45 89 3.408 0.327 2.357 - 3TET O5 90 3.378 0.391 2.460 - 3TET C46 91 3.539 0.333 2.299 - 3TET C47 92 3.653 0.386 2.356 - 3TET C48 93 3.773 0.397 2.286 - 3TET C49 94 3.791 0.345 2.157 - 3TET C50 95 3.919 0.370 2.077 - 3TET C51 96 3.979 0.268 2.001 - 3TET C52 97 4.093 0.293 1.927 - 3TET C53 98 4.158 0.417 1.933 - 3TET O6 99 4.276 0.442 1.868 - 3TET C54 100 4.317 0.347 1.765 - 3TET C55 101 4.097 0.517 2.014 - 3TET C56 102 3.979 0.493 2.085 - 3TET C57 103 3.926 0.130 1.997 - 3TET C58 104 3.907 0.057 1.882 - 3TET C59 105 3.861 -0.067 1.876 - 3TET C60 106 3.834 -0.140 1.993 - 3TET C61 107 3.851 -0.077 2.117 - 3TET C62 108 3.900 0.057 2.119 - 3TET C63 109 3.804 -0.150 2.243 - 3TET N3 110 3.785 -0.061 2.357 - 3TET C64 111 3.910 -0.255 2.288 - 3TET C65 112 3.681 0.282 2.096 - 3TET C66 113 3.556 0.285 2.165 - 3TET H39 114 3.647 0.407 2.462 - 3TET H40 115 3.854 0.449 2.333 - 3TET H41 116 4.136 0.207 1.876 - 3TET H42 117 4.235 0.342 1.693 - 3TET H43 118 4.341 0.248 1.807 - 3TET H44 119 4.400 0.388 1.708 - 3TET H45 120 4.149 0.612 2.021 - 3TET H46 121 3.923 0.571 2.136 - 3TET H47 122 3.921 0.103 1.784 - 3TET H48 123 3.846 -0.115 1.779 - 3TET H49 124 3.806 -0.245 1.991 - 3TET H50 125 3.913 0.119 2.208 - 3TET H51 126 3.714 -0.200 2.209 - 3TET H52 127 3.854 -0.062 2.431 - 3TET H53 128 3.936 -0.331 2.215 - 3TET H54 129 3.880 -0.310 2.377 - 3TET H55 130 4.005 -0.210 2.319 - 3TET H56 131 3.691 0.235 1.998 - 3TET H57 132 3.470 0.252 2.109 - 4TET C67 133 3.663 -0.010 2.389 - 4TET O7 134 3.566 -0.034 2.319 - 4TET C68 135 3.656 0.082 2.507 - 4TET C69 136 3.534 0.104 2.571 - 4TET C70 137 3.519 0.186 2.685 - 4TET C71 138 3.635 0.255 2.737 - 4TET C72 139 3.617 0.357 2.852 - 4TET C73 140 3.705 0.371 2.956 - 4TET C74 141 3.697 0.473 3.052 - 4TET C75 142 3.588 0.562 3.048 - 4TET O8 143 3.582 0.660 3.141 - 4TET C76 144 3.564 0.794 3.090 - 4TET C77 145 3.493 0.548 2.942 - 4TET C78 146 3.505 0.443 2.850 - 4TET C79 147 3.822 0.283 2.972 - 4TET C80 148 3.949 0.338 3.001 - 4TET C81 149 4.061 0.262 3.027 - 4TET C82 150 4.044 0.123 3.024 - 4TET C83 151 3.925 0.063 2.992 - 4TET C84 152 3.812 0.142 2.964 - 4TET C85 153 3.910 -0.090 2.970 - 4TET N4 154 3.879 -0.104 2.826 - 4TET C86 155 3.798 -0.140 3.059 - 4TET C87 156 3.757 0.232 2.664 - 4TET C88 157 3.770 0.147 2.556 - 4TET H58 158 3.440 0.057 2.542 - 4TET H59 159 3.423 0.213 2.725 - 4TET H60 160 3.768 0.494 3.131 - 4TET H61 161 3.607 0.860 3.166 - 4TET H62 162 3.459 0.819 3.073 - 4TET H63 163 3.627 0.808 3.000 - 4TET H64 164 3.415 0.623 2.937 - 4TET H65 165 3.438 0.437 2.765 - 4TET H66 166 3.960 0.447 3.005 - 4TET H67 167 4.158 0.307 3.046 - 4TET H68 168 4.135 0.063 3.029 - 4TET H69 169 3.717 0.092 2.948 - 4TET H70 170 4.002 -0.140 3.002 - 4TET H71 171 3.808 -0.040 2.789 - 4TET H72 172 3.702 -0.101 3.022 - 4TET H73 173 3.812 -0.108 3.163 - 4TET H74 174 3.797 -0.250 3.053 - 4TET H75 175 3.841 0.282 2.710 - 4TET H76 176 3.866 0.125 2.510 - 5CAP C89 177 4.066 1.783 2.183 - 5CAP O9 178 4.006 1.719 2.298 - 5CAP H77 179 4.160 1.742 2.149 - 5CAP H78 180 4.077 1.892 2.193 - 5CAP H79 181 3.989 1.778 2.106 - 6CAP C90 182 4.251 -0.192 2.590 - 6CAP C91 183 4.221 -0.093 2.696 - 6CAP C92 184 4.212 0.049 2.643 - 6CAP C93 185 4.340 -0.102 2.795 - 6CAP O10 186 4.110 -0.130 2.780 - 6CAP C94 187 3.982 -0.122 2.736 - 6CAP O11 188 3.947 -0.118 2.622 - 6CAP H80 189 4.283 -0.286 2.635 - 6CAP H81 190 4.330 -0.148 2.528 - 6CAP H82 191 4.163 -0.212 2.529 - 6CAP H83 192 4.192 0.117 2.726 - 6CAP H84 193 4.131 0.067 2.572 - 6CAP H85 194 4.307 0.077 2.597 - 6CAP H86 195 4.349 -0.205 2.832 - 6CAP H87 196 4.435 -0.079 2.745 - 6CAP H88 197 4.324 -0.045 2.887 - 4.32098 4.32098 4.32098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244600.0 - 197 - 1TET C1 1 4.298 1.402 2.208 - 1TET O1 2 4.343 1.303 2.156 - 1TET C2 3 4.169 1.381 2.282 - 1TET C3 4 4.113 1.254 2.287 - 1TET C4 5 3.993 1.236 2.358 - 1TET C5 6 3.943 1.339 2.444 - 1TET C6 7 3.812 1.327 2.511 - 1TET C7 8 3.778 1.221 2.591 - 1TET C8 9 3.650 1.216 2.650 - 1TET C9 10 3.555 1.313 2.626 - 1TET O2 11 3.425 1.302 2.677 - 1TET C10 12 3.402 1.297 2.815 - 1TET C11 13 3.593 1.419 2.545 - 1TET C12 14 3.719 1.428 2.490 - 1TET C13 15 3.879 1.117 2.629 - 1TET C14 16 4.014 1.146 2.666 - 1TET C15 17 4.107 1.048 2.680 - 1TET C16 18 4.070 0.916 2.648 - 1TET C17 19 3.931 0.881 2.629 - 1TET C18 20 3.839 0.982 2.615 - 1TET C19 21 3.893 0.736 2.604 - 1TET N1 22 3.777 0.724 2.518 - 1TET C20 23 3.865 0.670 2.744 - 1TET C21 24 4.017 1.459 2.450 - 1TET C22 25 4.127 1.483 2.363 - 1TET H1 26 4.143 1.173 2.223 - 1TET H2 27 3.938 1.143 2.357 - 1TET H3 28 3.616 1.133 2.711 - 1TET H4 29 3.300 1.263 2.834 - 1TET H5 30 3.425 1.390 2.869 - 1TET H6 31 3.466 1.222 2.862 - 1TET H7 32 3.523 1.499 2.523 - 1TET H8 33 3.750 1.513 2.429 - 1TET H9 34 4.045 1.248 2.684 - 1TET H10 35 4.209 1.075 2.705 - 1TET H11 36 4.143 0.837 2.651 - 1TET H12 37 3.736 0.952 2.598 - 1TET H13 38 3.970 0.675 2.557 - 1TET H14 39 3.684 0.713 2.558 - 1TET H15 40 3.802 0.747 2.789 - 1TET H16 41 3.959 0.656 2.798 - 1TET H17 42 3.810 0.576 2.734 - 1TET H18 43 3.980 1.533 2.520 - 1TET H19 44 4.178 1.579 2.358 - 2TET C23 45 3.783 0.719 2.378 - 2TET O3 46 3.889 0.725 2.311 - 2TET C24 47 3.652 0.722 2.298 - 2TET C25 48 3.639 0.679 2.164 - 2TET C26 49 3.512 0.682 2.099 - 2TET C27 50 3.394 0.721 2.168 - 2TET C28 51 3.260 0.733 2.097 - 2TET C29 52 3.141 0.688 2.152 - 2TET C30 53 3.022 0.710 2.085 - 2TET C31 54 3.021 0.783 1.969 - 2TET O4 55 2.909 0.823 1.898 - 2TET C32 56 2.776 0.803 1.960 - 2TET C33 57 3.133 0.828 1.915 - 2TET C34 58 3.253 0.801 1.981 - 2TET C35 59 3.130 0.605 2.276 - 2TET C36 60 3.026 0.617 2.369 - 2TET C37 61 3.025 0.527 2.476 - 2TET C38 62 3.114 0.420 2.483 - 2TET C39 63 3.222 0.409 2.400 - 2TET C40 64 3.222 0.498 2.292 - 2TET C41 65 3.324 0.299 2.417 - 2TET N2 66 3.444 0.314 2.339 - 2TET C42 67 3.265 0.170 2.370 - 2TET C43 68 3.408 0.772 2.294 - 2TET C44 69 3.534 0.765 2.361 - 2TET H20 70 3.730 0.658 2.107 - 2TET H21 71 3.501 0.652 1.995 - 2TET H22 72 2.927 0.674 2.123 - 2TET H23 73 2.758 0.696 1.979 - 2TET H24 74 2.702 0.849 1.895 - 2TET H25 75 2.774 0.849 2.059 - 2TET H26 76 3.123 0.879 1.819 - 2TET H27 77 3.334 0.854 1.932 - 2TET H28 78 2.957 0.699 2.356 - 2TET H29 79 2.952 0.528 2.556 - 2TET H30 80 3.107 0.353 2.569 - 2TET H31 81 3.301 0.487 2.219 - 2TET H32 82 3.346 0.300 2.523 - 2TET H33 83 3.448 0.270 2.247 - 2TET H34 84 3.172 0.141 2.419 - 2TET H35 85 3.335 0.087 2.383 - 2TET H36 86 3.244 0.177 2.262 - 2TET H37 87 3.316 0.803 2.343 - 2TET H38 88 3.550 0.812 2.458 - 3TET C45 89 3.558 0.385 2.376 - 3TET O5 90 3.557 0.425 2.493 - 3TET C46 91 3.680 0.379 2.299 - 3TET C47 92 3.803 0.399 2.360 - 3TET C48 93 3.919 0.403 2.279 - 3TET C49 94 3.910 0.379 2.142 - 3TET C50 95 4.039 0.381 2.066 - 3TET C51 96 4.085 0.262 2.005 - 3TET C52 97 4.201 0.265 1.929 - 3TET C53 98 4.272 0.384 1.915 - 3TET O6 99 4.391 0.372 1.853 - 3TET C54 100 4.500 0.458 1.885 - 3TET C55 101 4.223 0.500 1.979 - 3TET C56 102 4.107 0.502 2.052 - 3TET C57 103 4.015 0.135 2.016 - 3TET C58 104 3.962 0.077 1.903 - 3TET C59 105 3.906 -0.051 1.905 - 3TET C60 106 3.900 -0.116 2.026 - 3TET C61 107 3.950 -0.058 2.149 - 3TET C62 108 4.008 0.068 2.140 - 3TET C63 109 3.926 -0.135 2.281 - 3TET N3 110 3.826 -0.066 2.365 - 3TET C64 111 4.059 -0.157 2.355 - 3TET C65 112 3.786 0.368 2.086 - 3TET C66 113 3.669 0.363 2.165 - 3TET H39 114 3.798 0.424 2.465 - 3TET H40 115 4.019 0.410 2.322 - 3TET H41 116 4.242 0.175 1.883 - 3TET H42 117 4.523 0.467 1.992 - 3TET H43 118 4.472 0.559 1.851 - 3TET H44 119 4.586 0.419 1.831 - 3TET H45 120 4.282 0.590 1.972 - 3TET H46 121 4.070 0.589 2.104 - 3TET H47 122 3.961 0.134 1.810 - 3TET H48 123 3.862 -0.094 1.816 - 3TET H49 124 3.849 -0.212 2.037 - 3TET H50 125 4.051 0.109 2.231 - 3TET H51 126 3.887 -0.236 2.267 - 3TET H52 127 3.862 -0.014 2.445 - 3TET H53 128 4.143 -0.191 2.293 - 3TET H54 129 4.044 -0.222 2.440 - 3TET H55 130 4.095 -0.062 2.397 - 3TET H56 131 3.778 0.364 1.978 - 3TET H57 132 3.572 0.355 2.119 - 4TET C67 133 3.696 -0.104 2.374 - 4TET O7 134 3.653 -0.182 2.291 - 4TET C68 135 3.609 -0.050 2.476 - 4TET C69 136 3.499 -0.124 2.523 - 4TET C70 137 3.424 -0.078 2.625 - 4TET C71 138 3.445 0.050 2.678 - 4TET C72 139 3.356 0.109 2.778 - 4TET C73 140 3.393 0.167 2.901 - 4TET C74 141 3.290 0.211 2.992 - 4TET C75 142 3.152 0.195 2.963 - 4TET O8 143 3.059 0.238 3.064 - 4TET C76 144 2.924 0.232 3.019 - 4TET C77 145 3.120 0.137 2.841 - 4TET C78 146 3.215 0.102 2.748 - 4TET C79 147 3.532 0.181 2.946 - 4TET C80 148 3.571 0.303 3.001 - 4TET C81 149 3.702 0.324 3.047 - 4TET C82 150 3.797 0.218 3.032 - 4TET C83 151 3.757 0.098 2.979 - 4TET C84 152 3.626 0.077 2.943 - 4TET C85 153 3.846 -0.015 2.951 - 4TET N4 154 3.856 -0.037 2.808 - 4TET C86 155 3.781 -0.145 3.005 - 4TET C87 156 3.550 0.130 2.631 - 4TET C88 157 3.631 0.078 2.534 - 4TET H58 158 3.471 -0.218 2.473 - 4TET H59 159 3.340 -0.139 2.658 - 4TET H60 160 3.309 0.254 3.089 - 4TET H61 161 2.851 0.271 3.091 - 4TET H62 162 2.900 0.129 2.991 - 4TET H63 163 2.904 0.294 2.931 - 4TET H64 164 3.016 0.118 2.816 - 4TET H65 165 3.176 0.057 2.658 - 4TET H66 166 3.509 0.391 3.002 - 4TET H67 167 3.726 0.420 3.091 - 4TET H68 168 3.900 0.232 3.067 - 4TET H69 169 3.581 -0.011 2.897 - 4TET H70 170 3.946 0.001 2.991 - 4TET H71 171 3.771 -0.058 2.756 - 4TET H72 172 3.838 -0.226 2.959 - 4TET H73 173 3.679 -0.168 2.972 - 4TET H74 174 3.785 -0.161 3.113 - 4TET H75 175 3.564 0.231 2.668 - 4TET H76 176 3.713 0.138 2.496 - 5CAP C89 177 4.505 1.509 2.188 - 5CAP O9 178 4.363 1.513 2.206 - 5CAP H77 179 4.541 1.535 2.088 - 5CAP H78 180 4.549 1.416 2.226 - 5CAP H79 181 4.544 1.592 2.247 - 6CAP C90 182 4.043 0.294 2.604 - 6CAP C91 183 4.116 0.217 2.712 - 6CAP C92 184 4.176 0.315 2.820 - 6CAP C93 185 4.240 0.136 2.658 - 6CAP O10 186 4.026 0.131 2.787 - 6CAP C94 187 3.946 0.031 2.725 - 6CAP O11 188 3.948 0.002 2.607 - 6CAP H80 189 4.018 0.225 2.522 - 6CAP H81 190 4.107 0.374 2.568 - 6CAP H82 191 3.950 0.334 2.647 - 6CAP H83 192 4.247 0.389 2.782 - 6CAP H84 193 4.225 0.258 2.900 - 6CAP H85 194 4.094 0.378 2.858 - 6CAP H86 195 4.288 0.081 2.739 - 6CAP H87 196 4.208 0.070 2.576 - 6CAP H88 197 4.317 0.202 2.615 - 4.31467 4.31467 4.31467 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244800.0 - 197 - 1TET C1 1 3.547 1.538 2.237 - 1TET O1 2 3.572 1.482 2.128 - 1TET C2 3 3.560 1.462 2.358 - 1TET C3 4 3.589 1.324 2.364 - 1TET C4 5 3.599 1.263 2.487 - 1TET C5 6 3.582 1.329 2.610 - 1TET C6 7 3.570 1.251 2.738 - 1TET C7 8 3.662 1.147 2.777 - 1TET C8 9 3.625 1.074 2.897 - 1TET C9 10 3.517 1.107 2.980 - 1TET O2 11 3.504 1.023 3.091 - 1TET C10 12 3.390 1.051 3.180 - 1TET C11 13 3.438 1.216 2.945 - 1TET C12 14 3.464 1.283 2.826 - 1TET C13 15 3.785 1.109 2.700 - 1TET C14 16 3.875 1.211 2.652 - 1TET C15 17 3.978 1.175 2.567 - 1TET C16 18 3.993 1.044 2.528 - 1TET C17 19 3.908 0.948 2.576 - 1TET C18 20 3.808 0.981 2.668 - 1TET C19 21 3.926 0.802 2.536 - 1TET N1 22 3.819 0.779 2.448 - 1TET C20 23 3.926 0.704 2.653 - 1TET C21 24 3.564 1.468 2.604 - 1TET C22 25 3.547 1.529 2.483 - 1TET H1 26 3.592 1.269 2.269 - 1TET H2 27 3.603 1.155 2.480 - 1TET H3 28 3.690 0.994 2.932 - 1TET H4 29 3.403 1.147 3.230 - 1TET H5 30 3.376 0.970 3.254 - 1TET H6 31 3.298 1.054 3.120 - 1TET H7 32 3.353 1.252 3.001 - 1TET H8 33 3.393 1.363 2.808 - 1TET H9 34 3.855 1.315 2.674 - 1TET H10 35 4.039 1.256 2.528 - 1TET H11 36 4.064 1.008 2.454 - 1TET H12 37 3.746 0.904 2.712 - 1TET H13 38 4.026 0.792 2.494 - 1TET H14 39 3.725 0.780 2.488 - 1TET H15 40 4.012 0.729 2.716 - 1TET H16 41 3.942 0.599 2.626 - 1TET H17 42 3.839 0.718 2.718 - 1TET H18 43 3.556 1.520 2.699 - 1TET H19 44 3.531 1.637 2.491 - 2TET C23 45 3.831 0.758 2.312 - 2TET O3 46 3.945 0.739 2.261 - 2TET C24 47 3.714 0.750 2.228 - 2TET C25 48 3.603 0.821 2.274 - 2TET C26 49 3.486 0.820 2.196 - 2TET C27 50 3.470 0.746 2.076 - 2TET C28 51 3.342 0.730 2.005 - 2TET C29 52 3.217 0.691 2.064 - 2TET C30 53 3.110 0.688 1.975 - 2TET C31 54 3.119 0.705 1.843 - 2TET O4 55 3.000 0.698 1.776 - 2TET C32 56 2.999 0.706 1.634 - 2TET C33 57 3.240 0.733 1.786 - 2TET C34 58 3.349 0.757 1.864 - 2TET C35 59 3.198 0.667 2.217 - 2TET C36 60 3.097 0.731 2.289 - 2TET C37 61 3.080 0.712 2.427 - 2TET C38 62 3.169 0.629 2.494 - 2TET C39 63 3.270 0.562 2.421 - 2TET C40 64 3.289 0.583 2.284 - 2TET C41 65 3.356 0.466 2.494 - 2TET N2 66 3.471 0.418 2.413 - 2TET C42 67 3.271 0.349 2.538 - 2TET C43 68 3.591 0.690 2.025 - 2TET C44 69 3.706 0.691 2.098 - 2TET H20 70 3.606 0.865 2.373 - 2TET H21 71 3.399 0.874 2.233 - 2TET H22 72 3.013 0.651 2.007 - 2TET H23 73 3.037 0.608 1.603 - 2TET H24 74 3.060 0.790 1.601 - 2TET H25 75 2.895 0.722 1.603 - 2TET H26 76 3.255 0.747 1.679 - 2TET H27 77 3.441 0.788 1.815 - 2TET H28 78 3.029 0.799 2.238 - 2TET H29 79 3.002 0.764 2.481 - 2TET H30 80 3.163 0.617 2.601 - 2TET H31 81 3.372 0.535 2.234 - 2TET H32 82 3.402 0.515 2.581 - 2TET H33 83 3.457 0.352 2.337 - 2TET H34 84 3.320 0.294 2.619 - 2TET H35 85 3.259 0.273 2.461 - 2TET H36 86 3.170 0.375 2.571 - 2TET H37 87 3.585 0.638 1.930 - 2TET H38 88 3.795 0.644 2.055 - 3TET C45 89 3.601 0.462 2.428 - 3TET O5 90 3.634 0.544 2.517 - 3TET C46 91 3.704 0.421 2.331 - 3TET C47 92 3.840 0.420 2.360 - 3TET C48 93 3.935 0.376 2.269 - 3TET C49 94 3.896 0.331 2.143 - 3TET C50 95 3.996 0.295 2.042 - 3TET C51 96 3.993 0.175 1.967 - 3TET C52 97 4.089 0.151 1.863 - 3TET C53 98 4.192 0.236 1.841 - 3TET O6 99 4.271 0.210 1.729 - 3TET C54 100 4.409 0.243 1.727 - 3TET C55 101 4.203 0.354 1.926 - 3TET C56 102 4.102 0.378 2.022 - 3TET C57 103 3.887 0.072 1.980 - 3TET C58 104 3.820 0.031 1.864 - 3TET C59 105 3.711 -0.054 1.880 - 3TET C60 106 3.668 -0.100 2.004 - 3TET C61 107 3.750 -0.069 2.118 - 3TET C62 108 3.855 0.021 2.109 - 3TET C63 109 3.704 -0.137 2.251 - 3TET N3 110 3.725 -0.046 2.361 - 3TET C64 111 3.779 -0.265 2.276 - 3TET C65 112 3.757 0.333 2.107 - 3TET C66 113 3.666 0.385 2.197 - 3TET H39 114 3.874 0.468 2.451 - 3TET H40 115 4.039 0.388 2.296 - 3TET H41 116 4.085 0.057 1.810 - 3TET H42 117 4.460 0.173 1.660 - 3TET H43 118 4.453 0.219 1.824 - 3TET H44 119 4.429 0.347 1.699 - 3TET H45 120 4.278 0.430 1.906 - 3TET H46 121 4.112 0.466 2.083 - 3TET H47 122 3.858 0.070 1.769 - 3TET H48 123 3.649 -0.095 1.801 - 3TET H49 124 3.580 -0.163 2.008 - 3TET H50 125 3.913 0.044 2.198 - 3TET H51 126 3.602 -0.173 2.240 - 3TET H52 127 3.806 -0.065 2.422 - 3TET H53 128 3.749 -0.331 2.195 - 3TET H54 129 3.749 -0.308 2.373 - 3TET H55 130 3.888 -0.251 2.269 - 3TET H56 131 3.723 0.295 2.011 - 3TET H57 132 3.561 0.399 2.172 - 4TET C67 133 3.626 0.040 2.412 - 4TET O7 134 3.528 0.058 2.348 - 4TET C68 135 3.666 0.132 2.518 - 4TET C69 136 3.562 0.174 2.609 - 4TET C70 137 3.588 0.261 2.725 - 4TET C71 138 3.716 0.316 2.739 - 4TET C72 139 3.745 0.416 2.846 - 4TET C73 140 3.861 0.416 2.929 - 4TET C74 141 3.891 0.529 3.012 - 4TET C75 142 3.803 0.638 3.017 - 4TET O8 143 3.839 0.749 3.094 - 4TET C76 144 3.740 0.800 3.183 - 4TET C77 145 3.685 0.635 2.943 - 4TET C78 146 3.654 0.530 2.856 - 4TET C79 147 3.957 0.306 2.930 - 4TET C80 148 4.095 0.329 2.930 - 4TET C81 149 4.183 0.217 2.929 - 4TET C82 150 4.132 0.085 2.943 - 4TET C83 151 3.993 0.065 2.942 - 4TET C84 152 3.911 0.175 2.947 - 4TET C85 153 3.936 -0.075 2.937 - 4TET N4 154 3.876 -0.086 2.806 - 4TET C86 155 3.846 -0.106 3.059 - 4TET C87 156 3.818 0.255 2.660 - 4TET C88 157 3.795 0.166 2.554 - 4TET H58 158 3.461 0.137 2.595 - 4TET H59 159 3.497 0.290 2.777 - 4TET H60 160 3.977 0.540 3.077 - 4TET H61 161 3.642 0.814 3.137 - 4TET H62 162 3.773 0.899 3.216 - 4TET H63 163 3.733 0.731 3.268 - 4TET H64 164 3.618 0.720 2.944 - 4TET H65 165 3.558 0.541 2.807 - 4TET H66 166 4.138 0.429 2.922 - 4TET H67 167 4.288 0.244 2.919 - 4TET H68 168 4.197 -0.000 2.935 - 4TET H69 169 3.805 0.154 2.951 - 4TET H70 170 4.021 -0.143 2.941 - 4TET H71 171 3.810 -0.012 2.780 - 4TET H72 172 3.839 -0.214 3.076 - 4TET H73 173 3.746 -0.072 3.030 - 4TET H74 174 3.876 -0.056 3.152 - 4TET H75 175 3.916 0.304 2.671 - 4TET H76 176 3.879 0.133 2.494 - 5CAP C89 177 3.500 1.747 2.129 - 5CAP O9 178 3.490 1.662 2.248 - 5CAP H77 179 3.455 1.843 2.153 - 5CAP H78 180 3.453 1.703 2.041 - 5CAP H79 181 3.602 1.770 2.098 - 6CAP C90 182 3.984 -0.425 2.581 - 6CAP C91 183 4.087 -0.314 2.615 - 6CAP C92 184 4.129 -0.237 2.479 - 6CAP C93 185 4.208 -0.383 2.671 - 6CAP O10 186 4.042 -0.227 2.715 - 6CAP C94 187 3.927 -0.158 2.702 - 6CAP O11 188 3.859 -0.146 2.599 - 6CAP H80 189 3.947 -0.461 2.677 - 6CAP H81 190 4.027 -0.507 2.524 - 6CAP H82 191 3.899 -0.392 2.521 - 6CAP H83 192 4.184 -0.300 2.408 - 6CAP H84 193 4.192 -0.151 2.505 - 6CAP H85 194 4.040 -0.197 2.431 - 6CAP H86 195 4.286 -0.311 2.697 - 6CAP H87 196 4.189 -0.438 2.765 - 6CAP H88 197 4.242 -0.457 2.599 - 4.31698 4.31698 4.31698 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 245200.0 - 197 - 1TET C1 1 4.202 1.517 2.357 - 1TET O1 2 4.205 1.484 2.239 - 1TET C2 3 4.096 1.467 2.447 - 1TET C3 4 4.026 1.352 2.406 - 1TET C4 5 3.925 1.294 2.486 - 1TET C5 6 3.896 1.358 2.602 - 1TET C6 7 3.792 1.306 2.691 - 1TET C7 8 3.768 1.169 2.717 - 1TET C8 9 3.658 1.135 2.799 - 1TET C9 10 3.562 1.232 2.840 - 1TET O2 11 3.449 1.209 2.918 - 1TET C10 12 3.437 1.080 2.979 - 1TET C11 13 3.583 1.368 2.806 - 1TET C12 14 3.693 1.402 2.728 - 1TET C13 15 3.863 1.061 2.685 - 1TET C14 16 3.997 1.083 2.715 - 1TET C15 17 4.090 0.981 2.705 - 1TET C16 18 4.058 0.855 2.651 - 1TET C17 19 3.921 0.835 2.619 - 1TET C18 20 3.824 0.935 2.637 - 1TET C19 21 3.869 0.697 2.582 - 1TET N1 22 3.762 0.706 2.487 - 1TET C20 23 3.816 0.632 2.709 - 1TET C21 24 3.970 1.473 2.645 - 1TET C22 25 4.066 1.535 2.564 - 1TET H1 26 4.035 1.310 2.306 - 1TET H2 27 3.870 1.208 2.447 - 1TET H3 28 3.645 1.029 2.823 - 1TET H4 29 3.430 1.007 2.898 - 1TET H5 30 3.353 1.078 3.050 - 1TET H6 31 3.532 1.061 3.031 - 1TET H7 32 3.512 1.442 2.842 - 1TET H8 33 3.707 1.507 2.705 - 1TET H9 34 4.022 1.178 2.761 - 1TET H10 35 4.189 1.001 2.746 - 1TET H11 36 4.124 0.769 2.658 - 1TET H12 37 3.718 0.918 2.622 - 1TET H13 38 3.953 0.635 2.550 - 1TET H14 39 3.669 0.670 2.509 - 1TET H15 40 3.729 0.685 2.749 - 1TET H16 41 3.897 0.634 2.781 - 1TET H17 42 3.785 0.529 2.684 - 1TET H18 43 3.948 1.530 2.735 - 1TET H19 44 4.118 1.628 2.586 - 2TET C23 45 3.780 0.717 2.351 - 2TET O3 46 3.894 0.706 2.309 - 2TET C24 47 3.665 0.715 2.258 - 2TET C25 48 3.667 0.648 2.130 - 2TET C26 49 3.558 0.653 2.044 - 2TET C27 50 3.442 0.719 2.089 - 2TET C28 51 3.320 0.714 2.002 - 2TET C29 52 3.193 0.680 2.050 - 2TET C30 53 3.082 0.698 1.963 - 2TET C31 54 3.088 0.736 1.830 - 2TET O4 55 2.973 0.753 1.752 - 2TET C32 56 2.863 0.669 1.782 - 2TET C33 57 3.215 0.766 1.784 - 2TET C34 58 3.331 0.748 1.866 - 2TET C35 59 3.160 0.646 2.189 - 2TET C36 60 3.070 0.717 2.266 - 2TET C37 61 3.055 0.669 2.398 - 2TET C38 62 3.126 0.557 2.449 - 2TET C39 63 3.216 0.491 2.364 - 2TET C40 64 3.230 0.532 2.236 - 2TET C41 65 3.292 0.367 2.410 - 2TET N2 66 3.414 0.344 2.336 - 2TET C42 67 3.209 0.238 2.379 - 2TET C43 68 3.434 0.776 2.213 - 2TET C44 69 3.544 0.770 2.301 - 2TET H20 70 3.753 0.594 2.092 - 2TET H21 71 3.571 0.597 1.951 - 2TET H22 72 2.985 0.682 2.009 - 2TET H23 73 2.893 0.566 1.760 - 2TET H24 74 2.782 0.700 1.715 - 2TET H25 75 2.821 0.680 1.881 - 2TET H26 76 3.237 0.803 1.684 - 2TET H27 77 3.423 0.780 1.819 - 2TET H28 78 3.020 0.805 2.227 - 2TET H29 79 2.970 0.717 2.445 - 2TET H30 80 3.101 0.525 2.550 - 2TET H31 81 3.290 0.475 2.166 - 2TET H32 82 3.307 0.373 2.518 - 2TET H33 83 3.402 0.294 2.249 - 2TET H34 84 3.110 0.236 2.425 - 2TET H35 85 3.268 0.153 2.416 - 2TET H36 86 3.198 0.227 2.271 - 2TET H37 87 3.347 0.827 2.256 - 2TET H38 88 3.537 0.831 2.391 - 3TET C45 89 3.541 0.388 2.372 - 3TET O5 90 3.558 0.460 2.465 - 3TET C46 91 3.654 0.343 2.289 - 3TET C47 92 3.780 0.393 2.314 - 3TET C48 93 3.887 0.376 2.225 - 3TET C49 94 3.868 0.298 2.111 - 3TET C50 95 3.982 0.284 2.017 - 3TET C51 96 4.021 0.166 1.952 - 3TET C52 97 4.129 0.176 1.866 - 3TET C53 98 4.189 0.292 1.820 - 3TET O6 99 4.280 0.287 1.720 - 3TET C54 100 4.336 0.407 1.670 - 3TET C55 101 4.144 0.409 1.885 - 3TET C56 102 4.050 0.398 1.990 - 3TET C57 103 3.962 0.032 1.975 - 3TET C58 104 3.884 -0.030 1.881 - 3TET C59 105 3.820 -0.152 1.912 - 3TET C60 106 3.830 -0.209 2.034 - 3TET C61 107 3.898 -0.141 2.138 - 3TET C62 108 3.968 -0.017 2.107 - 3TET C63 109 3.898 -0.187 2.282 - 3TET N3 110 3.827 -0.089 2.369 - 3TET C64 111 4.036 -0.202 2.337 - 3TET C65 112 3.742 0.230 2.087 - 3TET C66 113 3.639 0.253 2.180 - 3TET H39 114 3.798 0.458 2.400 - 3TET H40 115 3.984 0.421 2.247 - 3TET H41 116 4.166 0.085 1.819 - 3TET H42 117 4.394 0.392 1.578 - 3TET H43 118 4.406 0.441 1.746 - 3TET H44 119 4.263 0.484 1.644 - 3TET H45 120 4.183 0.507 1.860 - 3TET H46 121 4.021 0.495 2.030 - 3TET H47 122 3.860 0.007 1.781 - 3TET H48 123 3.757 -0.196 1.836 - 3TET H49 124 3.779 -0.303 2.049 - 3TET H50 125 4.026 0.027 2.188 - 3TET H51 126 3.857 -0.287 2.295 - 3TET H52 127 3.880 -0.032 2.434 - 3TET H53 128 4.099 -0.250 2.262 - 3TET H54 129 4.034 -0.261 2.429 - 3TET H55 130 4.090 -0.109 2.360 - 3TET H56 131 3.720 0.161 2.006 - 3TET H57 132 3.545 0.210 2.146 - 4TET C67 133 3.692 -0.092 2.394 - 4TET O7 134 3.634 -0.191 2.343 - 4TET C68 135 3.629 -0.008 2.501 - 4TET C69 136 3.502 -0.051 2.555 - 4TET C70 137 3.434 0.031 2.650 - 4TET C71 138 3.486 0.151 2.695 - 4TET C72 139 3.405 0.226 2.796 - 4TET C73 140 3.460 0.285 2.916 - 4TET C74 141 3.374 0.358 2.998 - 4TET C75 142 3.240 0.382 2.970 - 4TET O8 143 3.176 0.465 3.058 - 4TET C76 144 3.039 0.438 3.070 - 4TET C77 145 3.182 0.320 2.857 - 4TET C78 146 3.266 0.243 2.774 - 4TET C79 147 3.608 0.273 2.950 - 4TET C80 148 3.680 0.390 2.980 - 4TET C81 149 3.819 0.382 3.005 - 4TET C82 150 3.890 0.262 2.992 - 4TET C83 151 3.820 0.144 2.973 - 4TET C84 152 3.681 0.151 2.957 - 4TET C85 153 3.894 0.015 2.966 - 4TET N4 154 3.888 -0.023 2.823 - 4TET C86 155 3.832 -0.096 3.057 - 4TET C87 156 3.612 0.193 2.648 - 4TET C88 157 3.682 0.114 2.551 - 4TET H58 158 3.462 -0.145 2.522 - 4TET H59 159 3.335 0.001 2.685 - 4TET H60 160 3.415 0.397 3.089 - 4TET H61 161 2.978 0.490 2.995 - 4TET H62 162 2.998 0.474 3.165 - 4TET H63 163 3.018 0.332 3.072 - 4TET H64 164 3.077 0.324 2.829 - 4TET H65 165 3.219 0.192 2.690 - 4TET H66 166 3.633 0.488 2.981 - 4TET H67 167 3.869 0.477 3.022 - 4TET H68 168 3.999 0.264 3.002 - 4TET H69 169 3.635 0.055 2.937 - 4TET H70 170 3.996 0.031 3.001 - 4TET H71 171 3.802 -0.052 2.778 - 4TET H72 172 3.833 -0.058 3.159 - 4TET H73 173 3.893 -0.186 3.047 - 4TET H74 174 3.730 -0.123 3.028 - 4TET H75 175 3.654 0.290 2.676 - 4TET H76 176 3.770 0.159 2.505 - 5CAP C89 177 4.420 1.623 2.338 - 5CAP O9 178 4.298 1.602 2.417 - 5CAP H77 179 4.478 1.536 2.308 - 5CAP H78 180 4.488 1.692 2.389 - 5CAP H79 181 4.394 1.676 2.245 - 6CAP C90 182 4.037 0.290 2.624 - 6CAP C91 183 4.141 0.189 2.671 - 6CAP C92 184 4.258 0.268 2.740 - 6CAP C93 185 4.212 0.113 2.554 - 6CAP O10 186 4.092 0.091 2.764 - 6CAP C94 187 3.977 0.021 2.730 - 6CAP O11 188 3.938 -0.011 2.617 - 6CAP H80 189 3.979 0.332 2.706 - 6CAP H81 190 3.968 0.246 2.551 - 6CAP H82 191 4.086 0.377 2.579 - 6CAP H83 192 4.295 0.349 2.675 - 6CAP H84 193 4.336 0.199 2.772 - 6CAP H85 194 4.225 0.323 2.829 - 6CAP H86 195 4.285 0.182 2.511 - 6CAP H87 196 4.261 0.033 2.612 - 6CAP H88 197 4.141 0.078 2.480 - 4.31856 4.31856 4.31856 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 245400.0 - 197 - 1TET C1 1 4.185 1.603 2.484 - 1TET O1 2 4.209 1.587 2.362 - 1TET C2 3 4.093 1.510 2.549 - 1TET C3 4 4.015 1.423 2.469 - 1TET C4 5 3.916 1.349 2.524 - 1TET C5 6 3.880 1.357 2.661 - 1TET C6 7 3.770 1.281 2.728 - 1TET C7 8 3.773 1.135 2.737 - 1TET C8 9 3.662 1.075 2.794 - 1TET C9 10 3.555 1.148 2.847 - 1TET O2 11 3.456 1.083 2.923 - 1TET C10 12 3.318 1.107 2.875 - 1TET C11 13 3.557 1.284 2.839 - 1TET C12 14 3.659 1.353 2.774 - 1TET C13 15 3.887 1.051 2.695 - 1TET C14 16 4.023 1.088 2.720 - 1TET C15 17 4.130 1.010 2.674 - 1TET C16 18 4.107 0.891 2.605 - 1TET C17 19 3.980 0.852 2.576 - 1TET C18 20 3.871 0.934 2.621 - 1TET C19 21 3.955 0.721 2.502 - 1TET N1 22 3.828 0.716 2.427 - 1TET C20 23 3.940 0.613 2.610 - 1TET C21 24 3.967 1.438 2.741 - 1TET C22 25 4.062 1.523 2.683 - 1TET H1 26 4.037 1.410 2.363 - 1TET H2 27 3.863 1.277 2.463 - 1TET H3 28 3.664 0.968 2.815 - 1TET H4 29 3.283 1.018 2.825 - 1TET H5 30 3.303 1.193 2.809 - 1TET H6 31 3.268 1.131 2.970 - 1TET H7 32 3.472 1.332 2.886 - 1TET H8 33 3.651 1.462 2.763 - 1TET H9 34 4.039 1.174 2.784 - 1TET H10 35 4.227 1.033 2.715 - 1TET H11 36 4.196 0.838 2.576 - 1TET H12 37 3.773 0.895 2.593 - 1TET H13 38 4.045 0.710 2.442 - 1TET H14 39 3.743 0.698 2.479 - 1TET H15 40 3.856 0.637 2.673 - 1TET H16 41 4.026 0.607 2.677 - 1TET H17 42 3.922 0.514 2.566 - 1TET H18 43 3.949 1.448 2.847 - 1TET H19 44 4.111 1.596 2.747 - 2TET C23 45 3.815 0.707 2.294 - 2TET O3 46 3.922 0.709 2.229 - 2TET C24 47 3.687 0.706 2.231 - 2TET C25 48 3.674 0.651 2.104 - 2TET C26 49 3.555 0.643 2.038 - 2TET C27 50 3.437 0.698 2.096 - 2TET C28 51 3.309 0.702 2.013 - 2TET C29 52 3.176 0.692 2.075 - 2TET C30 53 3.062 0.711 2.000 - 2TET C31 54 3.067 0.736 1.867 - 2TET O4 55 2.945 0.741 1.813 - 2TET C32 56 2.935 0.782 1.679 - 2TET C33 57 3.197 0.746 1.800 - 2TET C34 58 3.311 0.737 1.878 - 2TET C35 59 3.163 0.647 2.217 - 2TET C36 60 3.086 0.714 2.317 - 2TET C37 61 3.071 0.666 2.450 - 2TET C38 62 3.148 0.554 2.487 - 2TET C39 63 3.224 0.485 2.392 - 2TET C40 64 3.228 0.530 2.259 - 2TET C41 65 3.299 0.359 2.435 - 2TET N2 66 3.416 0.332 2.351 - 2TET C42 67 3.203 0.236 2.413 - 2TET C43 68 3.449 0.766 2.220 - 2TET C44 69 3.571 0.759 2.295 - 2TET H20 70 3.761 0.606 2.059 - 2TET H21 71 3.564 0.602 1.938 - 2TET H22 72 2.964 0.706 2.047 - 2TET H23 73 2.960 0.886 1.661 - 2TET H24 74 2.831 0.768 1.646 - 2TET H25 75 2.996 0.715 1.618 - 2TET H26 76 3.206 0.761 1.693 - 2TET H27 77 3.409 0.758 1.836 - 2TET H28 78 3.037 0.807 2.291 - 2TET H29 79 3.018 0.720 2.526 - 2TET H30 80 3.155 0.528 2.592 - 2TET H31 81 3.291 0.472 2.191 - 2TET H32 82 3.323 0.361 2.542 - 2TET H33 83 3.409 0.257 2.283 - 2TET H34 84 3.111 0.240 2.471 - 2TET H35 85 3.256 0.143 2.433 - 2TET H36 86 3.176 0.224 2.308 - 2TET H37 87 3.363 0.809 2.268 - 2TET H38 88 3.576 0.798 2.397 - 3TET C45 89 3.538 0.396 2.360 - 3TET O5 90 3.565 0.469 2.459 - 3TET C46 91 3.646 0.360 2.267 - 3TET C47 92 3.781 0.378 2.305 - 3TET C48 93 3.885 0.352 2.216 - 3TET C49 94 3.864 0.297 2.091 - 3TET C50 95 3.976 0.267 1.998 - 3TET C51 96 3.999 0.143 1.936 - 3TET C52 97 4.105 0.138 1.840 - 3TET C53 98 4.180 0.250 1.803 - 3TET O6 99 4.283 0.232 1.713 - 3TET C54 100 4.303 0.336 1.615 - 3TET C55 101 4.147 0.368 1.864 - 3TET C56 102 4.051 0.379 1.962 - 3TET C57 103 3.945 0.012 1.978 - 3TET C58 104 3.886 -0.075 1.883 - 3TET C59 105 3.834 -0.202 1.921 - 3TET C60 106 3.841 -0.240 2.056 - 3TET C61 107 3.888 -0.152 2.153 - 3TET C62 108 3.944 -0.027 2.108 - 3TET C63 109 3.893 -0.192 2.298 - 3TET N3 110 3.814 -0.104 2.383 - 3TET C64 111 4.036 -0.193 2.350 - 3TET C65 112 3.728 0.253 2.064 - 3TET C66 113 3.618 0.291 2.149 - 3TET H39 114 3.800 0.416 2.405 - 3TET H40 115 3.983 0.391 2.246 - 3TET H41 116 4.126 0.043 1.794 - 3TET H42 117 4.213 0.367 1.563 - 3TET H43 118 4.373 0.304 1.537 - 3TET H44 119 4.351 0.419 1.668 - 3TET H45 120 4.198 0.462 1.838 - 3TET H46 121 4.029 0.482 1.988 - 3TET H47 122 3.886 -0.032 1.783 - 3TET H48 123 3.811 -0.273 1.843 - 3TET H49 124 3.799 -0.334 2.089 - 3TET H50 125 3.978 0.030 2.193 - 3TET H51 126 3.859 -0.295 2.313 - 3TET H52 127 3.863 -0.052 2.457 - 3TET H53 128 4.083 -0.289 2.328 - 3TET H54 129 4.050 -0.167 2.456 - 3TET H55 130 4.097 -0.115 2.303 - 3TET H56 131 3.707 0.195 1.976 - 3TET H57 132 3.520 0.256 2.120 - 4TET C67 133 3.676 -0.111 2.398 - 4TET O7 134 3.610 -0.170 2.317 - 4TET C68 135 3.607 -0.041 2.505 - 4TET C69 136 3.495 -0.098 2.566 - 4TET C70 137 3.432 -0.029 2.660 - 4TET C71 138 3.461 0.104 2.688 - 4TET C72 139 3.377 0.188 2.780 - 4TET C73 140 3.427 0.273 2.874 - 4TET C74 141 3.335 0.348 2.951 - 4TET C75 142 3.203 0.329 2.939 - 4TET O8 143 3.112 0.393 3.024 - 4TET C76 144 3.152 0.405 3.162 - 4TET C77 145 3.150 0.245 2.844 - 4TET C78 146 3.236 0.178 2.764 - 4TET C79 147 3.568 0.292 2.911 - 4TET C80 148 3.615 0.426 2.915 - 4TET C81 149 3.754 0.450 2.941 - 4TET C82 150 3.842 0.340 2.969 - 4TET C83 151 3.795 0.208 2.960 - 4TET C84 152 3.659 0.184 2.931 - 4TET C85 153 3.888 0.089 2.975 - 4TET N4 154 3.891 0.008 2.861 - 4TET C86 155 3.868 -0.008 3.095 - 4TET C87 156 3.566 0.166 2.624 - 4TET C88 157 3.641 0.092 2.530 - 4TET H58 158 3.455 -0.189 2.525 - 4TET H59 159 3.349 -0.074 2.714 - 4TET H60 160 3.370 0.415 3.029 - 4TET H61 161 3.219 0.487 3.187 - 4TET H62 162 3.189 0.308 3.195 - 4TET H63 163 3.060 0.427 3.217 - 4TET H64 164 3.044 0.222 2.845 - 4TET H65 165 3.190 0.116 2.687 - 4TET H66 166 3.556 0.516 2.903 - 4TET H67 167 3.782 0.555 2.949 - 4TET H68 168 3.945 0.362 2.992 - 4TET H69 169 3.619 0.083 2.922 - 4TET H70 170 3.989 0.131 2.989 - 4TET H71 171 3.818 -0.059 2.837 - 4TET H72 172 3.853 0.061 3.179 - 4TET H73 173 3.953 -0.072 3.114 - 4TET H74 174 3.781 -0.069 3.071 - 4TET H75 175 3.598 0.267 2.644 - 4TET H76 176 3.728 0.139 2.486 - 5CAP C89 177 4.378 1.732 2.521 - 5CAP O9 178 4.249 1.689 2.566 - 5CAP H77 179 4.374 1.804 2.439 - 5CAP H78 180 4.440 1.647 2.493 - 5CAP H79 181 4.423 1.788 2.604 - 6CAP C90 182 4.051 0.236 2.505 - 6CAP C91 183 4.133 0.187 2.633 - 6CAP C92 184 4.213 0.315 2.670 - 6CAP C93 185 4.238 0.080 2.608 - 6CAP O10 186 4.056 0.144 2.749 - 6CAP C94 187 3.951 0.057 2.741 - 6CAP O11 188 3.924 -0.010 2.642 - 6CAP H80 189 3.960 0.287 2.539 - 6CAP H81 190 4.029 0.146 2.448 - 6CAP H82 191 4.110 0.306 2.445 - 6CAP H83 192 4.291 0.332 2.595 - 6CAP H84 193 4.254 0.306 2.771 - 6CAP H85 194 4.147 0.401 2.675 - 6CAP H86 195 4.285 0.057 2.704 - 6CAP H87 196 4.191 -0.011 2.572 - 6CAP H88 197 4.317 0.110 2.538 - 4.31238 4.31238 4.31238 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246200.0 - 197 - 1TET C1 1 4.194 1.618 2.478 - 1TET O1 2 4.258 1.572 2.379 - 1TET C2 3 4.082 1.537 2.530 - 1TET C3 4 4.041 1.416 2.478 - 1TET C4 5 3.928 1.349 2.523 - 1TET C5 6 3.860 1.394 2.638 - 1TET C6 7 3.737 1.332 2.696 - 1TET C7 8 3.714 1.195 2.717 - 1TET C8 9 3.586 1.154 2.763 - 1TET C9 10 3.494 1.243 2.807 - 1TET O2 11 3.370 1.210 2.863 - 1TET C10 12 3.348 1.077 2.917 - 1TET C11 13 3.513 1.379 2.781 - 1TET C12 14 3.631 1.423 2.720 - 1TET C13 15 3.816 1.093 2.698 - 1TET C14 16 3.950 1.115 2.733 - 1TET C15 17 4.046 1.017 2.725 - 1TET C16 18 4.014 0.898 2.661 - 1TET C17 19 3.882 0.872 2.617 - 1TET C18 20 3.783 0.965 2.642 - 1TET C19 21 3.864 0.735 2.558 - 1TET N1 22 3.759 0.731 2.457 - 1TET C20 23 3.823 0.639 2.666 - 1TET C21 24 3.907 1.513 2.689 - 1TET C22 25 4.011 1.586 2.638 - 1TET H1 26 4.092 1.365 2.395 - 1TET H2 27 3.894 1.257 2.478 - 1TET H3 28 3.578 1.047 2.785 - 1TET H4 29 3.438 1.056 2.977 - 1TET H5 30 3.328 1.006 2.836 - 1TET H6 31 3.258 1.083 2.979 - 1TET H7 32 3.439 1.455 2.802 - 1TET H8 33 3.640 1.526 2.690 - 1TET H9 34 3.971 1.209 2.781 - 1TET H10 35 4.147 1.043 2.757 - 1TET H11 36 4.099 0.834 2.639 - 1TET H12 37 3.683 0.937 2.611 - 1TET H13 38 3.957 0.700 2.513 - 1TET H14 39 3.666 0.752 2.492 - 1TET H15 40 3.816 0.537 2.629 - 1TET H16 41 3.724 0.657 2.707 - 1TET H17 42 3.894 0.645 2.747 - 1TET H18 43 3.854 1.546 2.778 - 1TET H19 44 4.035 1.680 2.686 - 2TET C23 45 3.779 0.716 2.324 - 2TET O3 46 3.893 0.700 2.281 - 2TET C24 47 3.662 0.710 2.220 - 2TET C25 48 3.672 0.645 2.099 - 2TET C26 49 3.564 0.624 2.013 - 2TET C27 50 3.437 0.682 2.050 - 2TET C28 51 3.321 0.674 1.961 - 2TET C29 52 3.188 0.646 2.014 - 2TET C30 53 3.085 0.644 1.925 - 2TET C31 54 3.100 0.672 1.791 - 2TET O4 55 2.989 0.673 1.714 - 2TET C32 56 2.991 0.677 1.571 - 2TET C33 57 3.234 0.696 1.744 - 2TET C34 58 3.345 0.704 1.824 - 2TET C35 59 3.177 0.613 2.160 - 2TET C36 60 3.068 0.676 2.233 - 2TET C37 61 3.040 0.647 2.369 - 2TET C38 62 3.124 0.555 2.434 - 2TET C39 63 3.222 0.485 2.365 - 2TET C40 64 3.251 0.512 2.229 - 2TET C41 65 3.298 0.371 2.436 - 2TET N2 66 3.425 0.329 2.368 - 2TET C42 67 3.201 0.257 2.441 - 2TET C43 68 3.433 0.768 2.161 - 2TET C44 69 3.542 0.771 2.250 - 2TET H20 70 3.770 0.609 2.070 - 2TET H21 71 3.572 0.570 1.920 - 2TET H22 72 2.988 0.618 1.967 - 2TET H23 73 2.888 0.695 1.539 - 2TET H24 74 3.021 0.581 1.527 - 2TET H25 75 3.041 0.766 1.533 - 2TET H26 76 3.253 0.705 1.638 - 2TET H27 77 3.443 0.719 1.781 - 2TET H28 78 3.010 0.745 2.174 - 2TET H29 79 2.965 0.706 2.421 - 2TET H30 80 3.106 0.543 2.540 - 2TET H31 81 3.325 0.455 2.175 - 2TET H32 82 3.322 0.400 2.538 - 2TET H33 83 3.425 0.283 2.277 - 2TET H34 84 3.114 0.287 2.498 - 2TET H35 85 3.239 0.175 2.503 - 2TET H36 86 3.171 0.214 2.345 - 2TET H37 87 3.343 0.817 2.194 - 2TET H38 88 3.522 0.818 2.345 - 3TET C45 89 3.543 0.387 2.398 - 3TET O5 90 3.561 0.461 2.494 - 3TET C46 91 3.655 0.359 2.302 - 3TET C47 92 3.791 0.396 2.334 - 3TET C48 93 3.889 0.373 2.242 - 3TET C49 94 3.866 0.315 2.117 - 3TET C50 95 3.977 0.292 2.028 - 3TET C51 96 3.994 0.172 1.957 - 3TET C52 97 4.087 0.168 1.851 - 3TET C53 98 4.171 0.274 1.823 - 3TET O6 99 4.255 0.254 1.707 - 3TET C54 100 4.308 0.370 1.650 - 3TET C55 101 4.164 0.387 1.907 - 3TET C56 102 4.072 0.397 2.010 - 3TET C57 103 3.919 0.042 1.976 - 3TET C58 104 3.869 -0.037 1.871 - 3TET C59 105 3.816 -0.165 1.888 - 3TET C60 106 3.789 -0.214 2.015 - 3TET C61 107 3.820 -0.134 2.126 - 3TET C62 108 3.891 -0.011 2.104 - 3TET C63 109 3.776 -0.184 2.267 - 3TET N3 110 3.727 -0.074 2.352 - 3TET C64 111 3.894 -0.236 2.345 - 3TET C65 112 3.738 0.285 2.082 - 3TET C66 113 3.635 0.307 2.172 - 3TET H39 114 3.817 0.437 2.430 - 3TET H40 115 3.988 0.404 2.275 - 3TET H41 116 4.095 0.090 1.777 - 3TET H42 117 4.236 0.452 1.643 - 3TET H43 118 4.342 0.343 1.550 - 3TET H44 119 4.389 0.406 1.714 - 3TET H45 120 4.229 0.470 1.881 - 3TET H46 121 4.068 0.490 2.069 - 3TET H47 122 3.873 -0.000 1.768 - 3TET H48 123 3.780 -0.225 1.805 - 3TET H49 124 3.737 -0.309 2.025 - 3TET H50 125 3.913 0.053 2.189 - 3TET H51 126 3.709 -0.269 2.248 - 3TET H52 127 3.797 -0.023 2.408 - 3TET H53 128 3.869 -0.254 2.450 - 3TET H54 129 3.979 -0.168 2.338 - 3TET H55 130 3.914 -0.335 2.301 - 3TET H56 131 3.725 0.241 1.985 - 3TET H57 132 3.535 0.278 2.141 - 4TET C67 133 3.602 -0.078 2.411 - 4TET O7 134 3.526 -0.164 2.358 - 4TET C68 135 3.559 0.006 2.520 - 4TET C69 136 3.449 -0.030 2.601 - 4TET C70 137 3.413 0.050 2.707 - 4TET C71 138 3.472 0.178 2.736 - 4TET C72 139 3.431 0.259 2.851 - 4TET C73 140 3.513 0.304 2.960 - 4TET C74 141 3.459 0.380 3.058 - 4TET C75 142 3.318 0.398 3.072 - 4TET O8 143 3.263 0.466 3.175 - 4TET C76 144 3.336 0.487 3.293 - 4TET C77 145 3.240 0.359 2.967 - 4TET C78 146 3.292 0.295 2.857 - 4TET C79 147 3.661 0.279 2.966 - 4TET C80 148 3.749 0.388 2.984 - 4TET C81 149 3.889 0.363 2.992 - 4TET C82 150 3.936 0.235 2.967 - 4TET C83 151 3.849 0.128 2.946 - 4TET C84 152 3.714 0.149 2.947 - 4TET C85 153 3.900 -0.009 2.900 - 4TET N4 154 3.883 -0.021 2.762 - 4TET C86 155 3.825 -0.132 2.963 - 4TET C87 156 3.586 0.208 2.663 - 4TET C88 157 3.625 0.125 2.554 - 4TET H58 158 3.408 -0.128 2.581 - 4TET H59 159 3.328 0.015 2.765 - 4TET H60 160 3.524 0.426 3.132 - 4TET H61 161 3.391 0.398 3.323 - 4TET H62 162 3.261 0.497 3.373 - 4TET H63 163 3.414 0.563 3.291 - 4TET H64 164 3.134 0.376 2.969 - 4TET H65 165 3.228 0.263 2.775 - 4TET H66 166 3.712 0.490 2.994 - 4TET H67 167 3.954 0.447 3.013 - 4TET H68 168 4.043 0.221 2.971 - 4TET H69 169 3.645 0.067 2.937 - 4TET H70 170 4.005 -0.021 2.932 - 4TET H71 171 3.794 0.004 2.720 - 4TET H72 172 3.800 -0.107 3.066 - 4TET H73 173 3.886 -0.223 2.965 - 4TET H74 174 3.730 -0.153 2.915 - 4TET H75 175 3.645 0.297 2.687 - 4TET H76 176 3.713 0.157 2.499 - 5CAP C89 177 4.306 1.821 2.457 - 5CAP O9 178 4.218 1.738 2.530 - 5CAP H77 179 4.314 1.923 2.497 - 5CAP H78 180 4.263 1.829 2.356 - 5CAP H79 181 4.404 1.776 2.447 - 6CAP C90 182 4.189 0.217 2.606 - 6CAP C91 183 4.217 0.069 2.638 - 6CAP C92 184 4.337 0.058 2.737 - 6CAP C93 185 4.249 -0.009 2.507 - 6CAP O10 186 4.112 0.013 2.720 - 6CAP C94 187 3.988 -0.004 2.669 - 6CAP O11 188 3.949 -0.005 2.551 - 6CAP H80 189 4.284 0.262 2.574 - 6CAP H81 190 4.150 0.266 2.696 - 6CAP H82 191 4.110 0.235 2.532 - 6CAP H83 192 4.306 0.081 2.839 - 6CAP H84 193 4.421 0.120 2.707 - 6CAP H85 194 4.360 -0.048 2.733 - 6CAP H86 195 4.321 0.032 2.436 - 6CAP H87 196 4.279 -0.110 2.536 - 6CAP H88 197 4.162 -0.015 2.440 - 4.31295 4.31295 4.31295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 247000.0 - 197 - 1TET C1 1 3.997 1.641 2.193 - 1TET O1 2 4.007 1.578 2.083 - 1TET C2 3 3.922 1.570 2.301 - 1TET C3 4 3.872 1.439 2.295 - 1TET C4 5 3.799 1.382 2.395 - 1TET C5 6 3.783 1.449 2.516 - 1TET C6 7 3.708 1.393 2.630 - 1TET C7 8 3.712 1.260 2.672 - 1TET C8 9 3.636 1.217 2.776 - 1TET C9 10 3.544 1.296 2.842 - 1TET O2 11 3.481 1.241 2.951 - 1TET C10 12 3.383 1.320 3.023 - 1TET C11 13 3.532 1.427 2.800 - 1TET C12 14 3.609 1.470 2.691 - 1TET C13 15 3.810 1.164 2.614 - 1TET C14 16 3.934 1.204 2.588 - 1TET C15 17 4.024 1.118 2.525 - 1TET C16 18 3.998 0.986 2.500 - 1TET C17 19 3.872 0.938 2.533 - 1TET C18 20 3.778 1.023 2.600 - 1TET C19 21 3.848 0.791 2.506 - 1TET N1 22 3.727 0.775 2.421 - 1TET C20 23 3.850 0.708 2.629 - 1TET C21 24 3.829 1.580 2.525 - 1TET C22 25 3.905 1.637 2.421 - 1TET H1 26 3.896 1.382 2.206 - 1TET H2 27 3.753 1.284 2.383 - 1TET H3 28 3.634 1.114 2.813 - 1TET H4 29 3.291 1.339 2.967 - 1TET H5 30 3.424 1.416 3.055 - 1TET H6 31 3.354 1.265 3.113 - 1TET H7 32 3.451 1.486 2.843 - 1TET H8 33 3.599 1.574 2.664 - 1TET H9 34 3.966 1.304 2.617 - 1TET H10 35 4.119 1.159 2.494 - 1TET H11 36 4.073 0.926 2.447 - 1TET H12 37 3.681 0.981 2.624 - 1TET H13 38 3.932 0.751 2.450 - 1TET H14 39 3.637 0.761 2.468 - 1TET H15 40 3.947 0.725 2.678 - 1TET H16 41 3.838 0.602 2.603 - 1TET H17 42 3.773 0.738 2.701 - 1TET H18 43 3.806 1.636 2.614 - 1TET H19 44 3.945 1.736 2.440 - 2TET C23 45 3.726 0.765 2.283 - 2TET O3 46 3.832 0.768 2.221 - 2TET C24 47 3.599 0.734 2.214 - 2TET C25 48 3.477 0.765 2.264 - 2TET C26 49 3.355 0.745 2.195 - 2TET C27 50 3.351 0.704 2.064 - 2TET C28 51 3.229 0.688 1.986 - 2TET C29 52 3.112 0.627 2.040 - 2TET C30 53 2.999 0.612 1.957 - 2TET C31 54 2.995 0.664 1.825 - 2TET O4 55 2.886 0.663 1.741 - 2TET C32 56 2.783 0.566 1.766 - 2TET C33 57 3.111 0.730 1.781 - 2TET C34 58 3.224 0.747 1.864 - 2TET C35 59 3.100 0.562 2.176 - 2TET C36 60 3.006 0.613 2.263 - 2TET C37 61 3.001 0.563 2.396 - 2TET C38 62 3.084 0.455 2.434 - 2TET C39 63 3.179 0.406 2.342 - 2TET C40 64 3.180 0.456 2.211 - 2TET C41 65 3.270 0.299 2.389 - 2TET N2 66 3.402 0.308 2.323 - 2TET C42 67 3.205 0.163 2.371 - 2TET C43 68 3.475 0.679 2.004 - 2TET C44 69 3.592 0.685 2.081 - 2TET H20 70 3.462 0.804 2.365 - 2TET H21 71 3.257 0.758 2.240 - 2TET H22 72 2.909 0.574 2.003 - 2TET H23 73 2.732 0.533 1.675 - 2TET H24 74 2.705 0.605 1.832 - 2TET H25 75 2.822 0.475 1.812 - 2TET H26 76 3.120 0.778 1.685 - 2TET H27 77 3.305 0.811 1.828 - 2TET H28 78 2.933 0.683 2.222 - 2TET H29 79 2.915 0.595 2.454 - 2TET H30 80 3.078 0.409 2.531 - 2TET H31 81 3.254 0.414 2.144 - 2TET H32 82 3.286 0.315 2.496 - 2TET H33 83 3.430 0.233 2.260 - 2TET H34 84 3.148 0.161 2.277 - 2TET H35 85 3.143 0.141 2.459 - 2TET H36 86 3.285 0.088 2.361 - 2TET H37 87 3.482 0.637 1.905 - 2TET H38 88 3.683 0.655 2.030 - 3TET C45 89 3.501 0.394 2.362 - 3TET O5 90 3.476 0.473 2.451 - 3TET C46 91 3.632 0.402 2.286 - 3TET C47 92 3.746 0.440 2.359 - 3TET C48 93 3.870 0.429 2.299 - 3TET C49 94 3.882 0.385 2.167 - 3TET C50 95 4.013 0.391 2.091 - 3TET C51 96 4.063 0.282 2.011 - 3TET C52 97 4.191 0.291 1.959 - 3TET C53 98 4.264 0.409 1.972 - 3TET O6 99 4.387 0.414 1.904 - 3TET C54 100 4.484 0.495 1.964 - 3TET C55 101 4.212 0.515 2.046 - 3TET C56 102 4.092 0.506 2.105 - 3TET C57 103 3.996 0.148 2.009 - 3TET C58 104 3.984 0.072 1.889 - 3TET C59 105 3.914 -0.048 1.889 - 3TET C60 106 3.856 -0.101 2.014 - 3TET C61 107 3.870 -0.029 2.129 - 3TET C62 108 3.944 0.094 2.129 - 3TET C63 109 3.806 -0.097 2.252 - 3TET N3 110 3.797 -0.006 2.368 - 3TET C64 111 3.900 -0.219 2.288 - 3TET C65 112 3.762 0.356 2.094 - 3TET C66 113 3.639 0.362 2.152 - 3TET H39 114 3.733 0.472 2.462 - 3TET H40 115 3.961 0.470 2.340 - 3TET H41 116 4.233 0.210 1.900 - 3TET H42 117 4.481 0.493 2.074 - 3TET H43 118 4.474 0.599 1.934 - 3TET H44 119 4.585 0.460 1.935 - 3TET H45 120 4.269 0.607 2.040 - 3TET H46 121 4.056 0.592 2.161 - 3TET H47 122 4.035 0.107 1.799 - 3TET H48 123 3.909 -0.111 1.800 - 3TET H49 124 3.803 -0.195 2.006 - 3TET H50 125 3.964 0.146 2.222 - 3TET H51 126 3.710 -0.139 2.218 - 3TET H52 127 3.871 -0.006 2.436 - 3TET H53 128 3.919 -0.288 2.206 - 3TET H54 129 3.853 -0.280 2.365 - 3TET H55 130 3.999 -0.183 2.320 - 3TET H56 131 3.760 0.331 1.988 - 3TET H57 132 3.552 0.335 2.093 - 4TET C67 133 3.687 0.073 2.396 - 4TET O7 134 3.600 0.083 2.310 - 4TET C68 135 3.671 0.144 2.521 - 4TET C69 136 3.544 0.178 2.579 - 4TET C70 137 3.540 0.241 2.695 - 4TET C71 138 3.653 0.267 2.775 - 4TET C72 139 3.636 0.317 2.910 - 4TET C73 140 3.694 0.256 3.030 - 4TET C74 141 3.666 0.315 3.151 - 4TET C75 142 3.589 0.431 3.161 - 4TET O8 143 3.573 0.480 3.290 - 4TET C76 144 3.560 0.623 3.314 - 4TET C77 145 3.534 0.495 3.049 - 4TET C78 146 3.556 0.439 2.923 - 4TET C79 147 3.764 0.127 3.020 - 4TET C80 148 3.889 0.115 3.085 - 4TET C81 149 3.955 -0.004 3.086 - 4TET C82 150 3.907 -0.109 3.007 - 4TET C83 151 3.787 -0.105 2.938 - 4TET C84 152 3.708 0.017 2.948 - 4TET C85 153 3.759 -0.207 2.832 - 4TET N4 154 3.813 -0.145 2.711 - 4TET C86 155 3.610 -0.218 2.801 - 4TET C87 156 3.776 0.242 2.719 - 4TET C88 157 3.787 0.186 2.593 - 4TET H58 158 3.454 0.132 2.539 - 4TET H59 159 3.445 0.278 2.733 - 4TET H60 160 3.711 0.282 3.245 - 4TET H61 161 3.587 0.684 3.228 - 4TET H62 162 3.618 0.649 3.402 - 4TET H63 163 3.457 0.655 3.332 - 4TET H64 164 3.473 0.583 3.061 - 4TET H65 165 3.513 0.471 2.828 - 4TET H66 166 3.915 0.203 3.143 - 4TET H67 167 4.048 -0.007 3.140 - 4TET H68 168 3.960 -0.204 3.000 - 4TET H69 169 3.625 0.032 2.882 - 4TET H70 170 3.798 -0.305 2.856 - 4TET H71 171 3.754 -0.074 2.666 - 4TET H72 172 3.563 -0.130 2.756 - 4TET H73 173 3.554 -0.231 2.894 - 4TET H74 174 3.584 -0.298 2.732 - 4TET H75 175 3.857 0.270 2.784 - 4TET H76 176 3.885 0.160 2.555 - 5CAP C89 177 4.139 1.818 2.120 - 5CAP O9 178 4.050 1.765 2.217 - 5CAP H77 179 4.211 1.745 2.083 - 5CAP H78 180 4.200 1.895 2.167 - 5CAP H79 181 4.089 1.869 2.038 - 6CAP C90 182 4.219 -0.278 2.573 - 6CAP C91 183 4.171 -0.230 2.711 - 6CAP C92 184 4.241 -0.105 2.765 - 6CAP C93 185 4.216 -0.342 2.797 - 6CAP O10 186 4.030 -0.228 2.735 - 6CAP C94 187 3.944 -0.148 2.662 - 6CAP O11 188 3.972 -0.071 2.576 - 6CAP H80 189 4.327 -0.269 2.576 - 6CAP H81 190 4.170 -0.214 2.499 - 6CAP H82 191 4.188 -0.381 2.555 - 6CAP H83 192 4.235 -0.026 2.691 - 6CAP H84 193 4.347 -0.124 2.783 - 6CAP H85 194 4.191 -0.073 2.857 - 6CAP H86 195 4.155 -0.431 2.777 - 6CAP H87 196 4.321 -0.374 2.787 - 6CAP H88 197 4.211 -0.314 2.903 - 4.31594 4.31594 4.31594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 247200.0 - 197 - 1TET C1 1 4.332 1.492 2.602 - 1TET O1 2 4.417 1.421 2.548 - 1TET C2 3 4.192 1.446 2.605 - 1TET C3 4 4.146 1.331 2.535 - 1TET C4 5 4.020 1.291 2.550 - 1TET C5 6 3.927 1.358 2.632 - 1TET C6 7 3.792 1.311 2.644 - 1TET C7 8 3.750 1.175 2.662 - 1TET C8 9 3.611 1.149 2.678 - 1TET C9 10 3.516 1.251 2.692 - 1TET O2 11 3.382 1.231 2.724 - 1TET C10 12 3.349 1.120 2.812 - 1TET C11 13 3.558 1.384 2.663 - 1TET C12 14 3.694 1.410 2.636 - 1TET C13 15 3.846 1.062 2.673 - 1TET C14 16 3.958 1.074 2.744 - 1TET C15 17 4.044 0.965 2.759 - 1TET C16 18 4.023 0.841 2.697 - 1TET C17 19 3.897 0.825 2.627 - 1TET C18 20 3.818 0.945 2.611 - 1TET C19 21 3.868 0.689 2.569 - 1TET N1 22 3.765 0.697 2.467 - 1TET C20 23 3.814 0.594 2.676 - 1TET C21 24 3.966 1.472 2.707 - 1TET C22 25 4.096 1.522 2.678 - 1TET H1 26 4.210 1.267 2.475 - 1TET H2 27 3.991 1.201 2.497 - 1TET H3 28 3.575 1.048 2.699 - 1TET H4 29 3.409 1.118 2.904 - 1TET H5 30 3.373 1.023 2.765 - 1TET H6 31 3.243 1.127 2.838 - 1TET H7 32 3.489 1.467 2.660 - 1TET H8 33 3.720 1.513 2.618 - 1TET H9 34 3.966 1.165 2.804 - 1TET H10 35 4.127 0.989 2.824 - 1TET H11 36 4.090 0.756 2.705 - 1TET H12 37 3.725 0.934 2.556 - 1TET H13 38 3.960 0.648 2.524 - 1TET H14 39 3.676 0.653 2.487 - 1TET H15 40 3.885 0.595 2.759 - 1TET H16 41 3.798 0.492 2.640 - 1TET H17 42 3.718 0.623 2.721 - 1TET H18 43 3.904 1.516 2.784 - 1TET H19 44 4.114 1.615 2.730 - 2TET C23 45 3.786 0.699 2.330 - 2TET O3 46 3.897 0.716 2.286 - 2TET C24 47 3.669 0.704 2.236 - 2TET C25 48 3.673 0.642 2.112 - 2TET C26 49 3.561 0.639 2.029 - 2TET C27 50 3.442 0.697 2.070 - 2TET C28 51 3.329 0.703 1.972 - 2TET C29 52 3.189 0.668 2.013 - 2TET C30 53 3.088 0.677 1.921 - 2TET C31 54 3.114 0.720 1.785 - 2TET O4 55 3.019 0.727 1.683 - 2TET C32 56 2.881 0.733 1.725 - 2TET C33 57 3.242 0.766 1.756 - 2TET C34 58 3.347 0.754 1.845 - 2TET C35 59 3.154 0.607 2.147 - 2TET C36 60 3.048 0.664 2.221 - 2TET C37 61 3.024 0.631 2.357 - 2TET C38 62 3.089 0.516 2.403 - 2TET C39 63 3.185 0.450 2.326 - 2TET C40 64 3.224 0.503 2.203 - 2TET C41 65 3.257 0.335 2.390 - 2TET N2 66 3.380 0.296 2.324 - 2TET C42 67 3.160 0.208 2.387 - 2TET C43 68 3.433 0.768 2.196 - 2TET C44 69 3.550 0.766 2.276 - 2TET H20 70 3.765 0.593 2.080 - 2TET H21 71 3.568 0.605 1.925 - 2TET H22 72 2.988 0.642 1.947 - 2TET H23 73 2.843 0.632 1.749 - 2TET H24 74 2.822 0.773 1.642 - 2TET H25 75 2.873 0.793 1.816 - 2TET H26 76 3.262 0.797 1.653 - 2TET H27 77 3.452 0.780 1.833 - 2TET H28 78 2.988 0.748 2.190 - 2TET H29 79 2.958 0.689 2.420 - 2TET H30 80 3.071 0.482 2.505 - 2TET H31 81 3.309 0.456 2.152 - 2TET H32 82 3.278 0.360 2.494 - 2TET H33 83 3.381 0.207 2.274 - 2TET H34 84 3.066 0.230 2.438 - 2TET H35 85 3.201 0.122 2.440 - 2TET H36 86 3.138 0.185 2.283 - 2TET H37 87 3.339 0.806 2.235 - 2TET H38 88 3.543 0.819 2.370 - 3TET C45 89 3.503 0.364 2.339 - 3TET O5 90 3.505 0.458 2.414 - 3TET C46 91 3.629 0.329 2.265 - 3TET C47 92 3.755 0.385 2.302 - 3TET C48 93 3.866 0.358 2.219 - 3TET C49 94 3.856 0.283 2.104 - 3TET C50 95 3.966 0.259 2.009 - 3TET C51 96 4.002 0.135 1.958 - 3TET C52 97 4.112 0.131 1.864 - 3TET C53 98 4.177 0.248 1.821 - 3TET O6 99 4.273 0.232 1.727 - 3TET C54 100 4.372 0.326 1.706 - 3TET C55 101 4.139 0.367 1.877 - 3TET C56 102 4.034 0.373 1.969 - 3TET C57 103 3.945 0.009 2.009 - 3TET C58 104 3.933 -0.104 1.922 - 3TET C59 105 3.901 -0.230 1.975 - 3TET C60 106 3.878 -0.245 2.110 - 3TET C61 107 3.881 -0.135 2.197 - 3TET C62 108 3.917 -0.007 2.146 - 3TET C63 109 3.870 -0.161 2.340 - 3TET N3 110 3.773 -0.079 2.404 - 3TET C64 111 3.998 -0.147 2.422 - 3TET C65 112 3.731 0.231 2.070 - 3TET C66 113 3.617 0.252 2.149 - 3TET H39 114 3.778 0.442 2.391 - 3TET H40 115 3.958 0.411 2.243 - 3TET H41 116 4.155 0.037 1.832 - 3TET H42 117 4.454 0.283 1.648 - 3TET H43 118 4.415 0.367 1.798 - 3TET H44 119 4.338 0.406 1.641 - 3TET H45 120 4.184 0.460 1.845 - 3TET H46 121 4.005 0.469 2.012 - 3TET H47 122 3.944 -0.097 1.815 - 3TET H48 123 3.879 -0.314 1.911 - 3TET H49 124 3.848 -0.342 2.148 - 3TET H50 125 3.942 0.070 2.219 - 3TET H51 126 3.839 -0.266 2.347 - 3TET H52 127 3.804 0.015 2.430 - 3TET H53 128 3.975 -0.146 2.529 - 3TET H54 129 4.041 -0.048 2.401 - 3TET H55 130 4.070 -0.226 2.403 - 3TET H56 131 3.728 0.173 1.978 - 3TET H57 132 3.526 0.204 2.116 - 4TET C67 133 3.652 -0.120 2.452 - 4TET O7 134 3.621 -0.236 2.435 - 4TET C68 135 3.566 -0.034 2.534 - 4TET C69 136 3.472 -0.089 2.625 - 4TET C70 137 3.404 -0.007 2.713 - 4TET C71 138 3.438 0.128 2.731 - 4TET C72 139 3.376 0.204 2.840 - 4TET C73 140 3.450 0.268 2.943 - 4TET C74 141 3.377 0.323 3.054 - 4TET C75 142 3.237 0.327 3.049 - 4TET O8 143 3.160 0.383 3.150 - 4TET C76 144 3.174 0.523 3.165 - 4TET C77 145 3.170 0.267 2.948 - 4TET C78 146 3.236 0.205 2.843 - 4TET C79 147 3.598 0.278 2.956 - 4TET C80 148 3.662 0.392 2.999 - 4TET C81 149 3.803 0.399 3.017 - 4TET C82 150 3.877 0.291 2.977 - 4TET C83 151 3.818 0.178 2.924 - 4TET C84 152 3.681 0.174 2.915 - 4TET C85 153 3.898 0.072 2.858 - 4TET N4 154 3.869 0.068 2.718 - 4TET C86 155 3.870 -0.066 2.922 - 4TET C87 156 3.538 0.178 2.643 - 4TET C88 157 3.593 0.103 2.543 - 4TET H58 158 3.453 -0.196 2.625 - 4TET H59 159 3.326 -0.055 2.773 - 4TET H60 160 3.420 0.367 3.143 - 4TET H61 161 3.260 0.539 3.231 - 4TET H62 162 3.086 0.568 3.213 - 4TET H63 163 3.190 0.575 3.069 - 4TET H64 164 3.062 0.262 2.944 - 4TET H65 165 3.178 0.161 2.762 - 4TET H66 166 3.604 0.478 3.030 - 4TET H67 167 3.841 0.493 3.055 - 4TET H68 168 3.985 0.291 2.986 - 4TET H69 169 3.637 0.086 2.869 - 4TET H70 170 4.003 0.098 2.876 - 4TET H71 171 3.776 0.042 2.685 - 4TET H72 172 3.949 -0.135 2.892 - 4TET H73 173 3.768 -0.098 2.898 - 4TET H74 174 3.861 -0.062 3.032 - 4TET H75 175 3.566 0.283 2.649 - 4TET H76 176 3.665 0.155 2.480 - 5CAP C89 177 4.496 1.657 2.638 - 5CAP O9 178 4.361 1.616 2.661 - 5CAP H77 179 4.518 1.666 2.531 - 5CAP H78 180 4.572 1.597 2.689 - 5CAP H79 181 4.505 1.760 2.672 - 6CAP C90 182 4.106 0.403 2.554 - 6CAP C91 183 4.162 0.262 2.580 - 6CAP C92 184 4.289 0.275 2.653 - 6CAP C93 185 4.179 0.188 2.447 - 6CAP O10 186 4.074 0.197 2.671 - 6CAP C94 187 3.950 0.145 2.628 - 6CAP O11 188 3.898 0.155 2.519 - 6CAP H80 189 4.172 0.460 2.489 - 6CAP H81 190 4.095 0.454 2.650 - 6CAP H82 191 4.009 0.390 2.506 - 6CAP H83 192 4.370 0.308 2.587 - 6CAP H84 193 4.313 0.182 2.703 - 6CAP H85 194 4.278 0.353 2.728 - 6CAP H86 195 4.274 0.220 2.403 - 6CAP H87 196 4.186 0.081 2.466 - 6CAP H88 197 4.101 0.204 2.372 - 4.32036 4.32036 4.32036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 247800.0 - 197 - 1TET C1 1 4.197 1.615 2.511 - 1TET O1 2 4.256 1.572 2.413 - 1TET C2 3 4.079 1.542 2.558 - 1TET C3 4 4.033 1.427 2.479 - 1TET C4 5 3.927 1.347 2.525 - 1TET C5 6 3.862 1.375 2.639 - 1TET C6 7 3.745 1.301 2.686 - 1TET C7 8 3.741 1.161 2.696 - 1TET C8 9 3.620 1.099 2.730 - 1TET C9 10 3.508 1.167 2.755 - 1TET O2 11 3.393 1.093 2.783 - 1TET C10 12 3.290 1.155 2.860 - 1TET C11 13 3.510 1.305 2.748 - 1TET C12 14 3.626 1.375 2.712 - 1TET C13 15 3.861 1.082 2.681 - 1TET C14 16 3.984 1.119 2.728 - 1TET C15 17 4.098 1.038 2.708 - 1TET C16 18 4.094 0.923 2.629 - 1TET C17 19 3.966 0.876 2.586 - 1TET C18 20 3.849 0.958 2.604 - 1TET C19 21 3.965 0.745 2.511 - 1TET N1 22 3.852 0.728 2.429 - 1TET C20 23 3.983 0.628 2.608 - 1TET C21 24 3.894 1.491 2.709 - 1TET C22 25 4.005 1.576 2.673 - 1TET H1 26 4.093 1.392 2.396 - 1TET H2 27 3.914 1.251 2.477 - 1TET H3 28 3.615 0.991 2.736 - 1TET H4 29 3.236 1.078 2.916 - 1TET H5 30 3.224 1.214 2.796 - 1TET H6 31 3.326 1.222 2.938 - 1TET H7 32 3.417 1.360 2.759 - 1TET H8 33 3.623 1.482 2.701 - 1TET H9 34 4.004 1.206 2.789 - 1TET H10 35 4.191 1.060 2.758 - 1TET H11 36 4.179 0.858 2.613 - 1TET H12 37 3.749 0.930 2.574 - 1TET H13 38 4.056 0.754 2.451 - 1TET H14 39 3.759 0.732 2.468 - 1TET H15 40 4.034 0.660 2.700 - 1TET H16 41 4.031 0.539 2.566 - 1TET H17 42 3.884 0.596 2.644 - 1TET H18 43 3.847 1.514 2.805 - 1TET H19 44 4.030 1.665 2.730 - 2TET C23 45 3.845 0.727 2.287 - 2TET O3 46 3.949 0.727 2.217 - 2TET C24 47 3.714 0.723 2.223 - 2TET C25 48 3.692 0.666 2.095 - 2TET C26 49 3.564 0.666 2.034 - 2TET C27 50 3.453 0.714 2.107 - 2TET C28 51 3.320 0.719 2.042 - 2TET C29 52 3.193 0.691 2.103 - 2TET C30 53 3.077 0.722 2.035 - 2TET C31 54 3.078 0.770 1.908 - 2TET O4 55 2.959 0.794 1.842 - 2TET C32 56 2.965 0.797 1.697 - 2TET C33 57 3.200 0.802 1.850 - 2TET C34 58 3.315 0.775 1.910 - 2TET C35 59 3.177 0.631 2.236 - 2TET C36 60 3.084 0.686 2.327 - 2TET C37 61 3.069 0.632 2.454 - 2TET C38 62 3.151 0.521 2.493 - 2TET C39 63 3.243 0.467 2.404 - 2TET C40 64 3.255 0.522 2.273 - 2TET C41 65 3.326 0.345 2.448 - 2TET N2 66 3.442 0.320 2.361 - 2TET C42 67 3.236 0.223 2.445 - 2TET C43 68 3.468 0.759 2.238 - 2TET C44 69 3.596 0.760 2.295 - 2TET H20 70 3.771 0.622 2.037 - 2TET H21 71 3.546 0.629 1.933 - 2TET H22 72 2.981 0.699 2.083 - 2TET H23 73 3.046 0.730 1.668 - 2TET H24 74 2.975 0.901 1.668 - 2TET H25 75 2.877 0.751 1.651 - 2TET H26 76 3.201 0.850 1.753 - 2TET H27 77 3.405 0.806 1.858 - 2TET H28 78 3.030 0.774 2.296 - 2TET H29 79 2.998 0.683 2.518 - 2TET H30 80 3.135 0.475 2.590 - 2TET H31 81 3.318 0.469 2.202 - 2TET H32 82 3.362 0.361 2.549 - 2TET H33 83 3.443 0.231 2.311 - 2TET H34 84 3.146 0.247 2.502 - 2TET H35 85 3.292 0.141 2.491 - 2TET H36 86 3.204 0.200 2.341 - 2TET H37 87 3.384 0.794 2.297 - 2TET H38 88 3.604 0.791 2.399 - 3TET C45 89 3.563 0.391 2.365 - 3TET O5 90 3.586 0.461 2.462 - 3TET C46 91 3.666 0.377 2.268 - 3TET C47 92 3.799 0.391 2.301 - 3TET C48 93 3.900 0.359 2.211 - 3TET C49 94 3.868 0.317 2.088 - 3TET C50 95 3.975 0.294 1.997 - 3TET C51 96 3.993 0.165 1.931 - 3TET C52 97 4.082 0.163 1.818 - 3TET C53 98 4.156 0.272 1.784 - 3TET O6 99 4.237 0.273 1.674 - 3TET C54 100 4.355 0.194 1.687 - 3TET C55 101 4.149 0.387 1.862 - 3TET C56 102 4.059 0.393 1.961 - 3TET C57 103 3.923 0.042 1.972 - 3TET C58 104 3.867 -0.038 1.874 - 3TET C59 105 3.808 -0.166 1.903 - 3TET C60 106 3.815 -0.222 2.027 - 3TET C61 107 3.867 -0.138 2.132 - 3TET C62 108 3.925 -0.008 2.103 - 3TET C63 109 3.870 -0.198 2.270 - 3TET N3 110 3.797 -0.117 2.366 - 3TET C64 111 4.004 -0.225 2.313 - 3TET C65 112 3.735 0.300 2.048 - 3TET C66 113 3.636 0.327 2.139 - 3TET H39 114 3.819 0.429 2.401 - 3TET H40 115 4.003 0.363 2.244 - 3TET H41 116 4.100 0.070 1.765 - 3TET H42 117 4.413 0.224 1.775 - 3TET H43 118 4.407 0.220 1.595 - 3TET H44 119 4.322 0.090 1.683 - 3TET H45 120 4.213 0.471 1.837 - 3TET H46 121 4.042 0.488 2.011 - 3TET H47 122 3.858 -0.005 1.771 - 3TET H48 123 3.743 -0.211 1.829 - 3TET H49 124 3.756 -0.313 2.038 - 3TET H50 125 3.965 0.056 2.181 - 3TET H51 126 3.814 -0.291 2.264 - 3TET H52 127 3.849 -0.057 2.429 - 3TET H53 128 3.999 -0.275 2.411 - 3TET H54 129 4.073 -0.141 2.326 - 3TET H55 130 4.057 -0.296 2.249 - 3TET H56 131 3.706 0.263 1.950 - 3TET H57 132 3.533 0.314 2.109 - 4TET C67 133 3.669 -0.132 2.404 - 4TET O7 134 3.603 -0.217 2.346 - 4TET C68 135 3.608 -0.035 2.498 - 4TET C69 136 3.491 -0.079 2.566 - 4TET C70 137 3.430 -0.007 2.662 - 4TET C71 138 3.473 0.123 2.695 - 4TET C72 139 3.398 0.202 2.796 - 4TET C73 140 3.463 0.275 2.899 - 4TET C74 141 3.383 0.335 2.994 - 4TET C75 142 3.243 0.326 2.997 - 4TET O8 143 3.176 0.391 3.096 - 4TET C76 144 3.032 0.370 3.094 - 4TET C77 145 3.181 0.258 2.888 - 4TET C78 146 3.254 0.195 2.791 - 4TET C79 147 3.608 0.278 2.921 - 4TET C80 148 3.669 0.407 2.945 - 4TET C81 149 3.801 0.409 2.975 - 4TET C82 150 3.879 0.297 2.989 - 4TET C83 151 3.825 0.168 2.963 - 4TET C84 152 3.683 0.158 2.932 - 4TET C85 153 3.909 0.045 2.962 - 4TET N4 154 3.887 -0.025 2.840 - 4TET C86 155 3.882 -0.043 3.083 - 4TET C87 156 3.589 0.171 2.633 - 4TET C88 157 3.656 0.094 2.538 - 4TET H58 158 3.448 -0.174 2.537 - 4TET H59 159 3.344 -0.049 2.712 - 4TET H60 160 3.426 0.386 3.079 - 4TET H61 161 2.985 0.420 3.008 - 4TET H62 162 2.985 0.409 3.184 - 4TET H63 163 3.002 0.265 3.097 - 4TET H64 164 3.074 0.243 2.871 - 4TET H65 165 3.205 0.145 2.708 - 4TET H66 166 3.600 0.492 2.939 - 4TET H67 167 3.844 0.505 3.001 - 4TET H68 168 3.982 0.310 3.018 - 4TET H69 169 3.624 0.069 2.916 - 4TET H70 170 4.012 0.081 2.973 - 4TET H71 171 3.804 -0.077 2.815 - 4TET H72 172 3.961 -0.118 3.095 - 4TET H73 173 3.786 -0.095 3.075 - 4TET H74 174 3.880 0.008 3.179 - 4TET H75 175 3.624 0.272 2.651 - 4TET H76 176 3.742 0.130 2.483 - 5CAP C89 177 4.359 1.789 2.547 - 5CAP O9 178 4.232 1.729 2.579 - 5CAP H77 179 4.435 1.712 2.535 - 5CAP H78 180 4.389 1.864 2.621 - 5CAP H79 181 4.349 1.842 2.452 - 6CAP C90 182 4.035 0.212 2.522 - 6CAP C91 183 4.138 0.145 2.630 - 6CAP C92 184 4.229 0.260 2.680 - 6CAP C93 185 4.223 0.035 2.569 - 6CAP O10 186 4.060 0.099 2.735 - 6CAP C94 187 3.965 0.001 2.729 - 6CAP O11 188 3.930 -0.059 2.630 - 6CAP H80 189 3.976 0.133 2.472 - 6CAP H81 190 4.096 0.267 2.451 - 6CAP H82 191 3.964 0.281 2.568 - 6CAP H83 192 4.171 0.343 2.722 - 6CAP H84 193 4.292 0.300 2.599 - 6CAP H85 194 4.295 0.222 2.758 - 6CAP H86 195 4.285 -0.021 2.639 - 6CAP H87 196 4.159 -0.042 2.523 - 6CAP H88 197 4.284 0.075 2.486 - 4.31775 4.31775 4.31775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248000.0 - 197 - 1TET C1 1 3.856 1.584 2.383 - 1TET O1 2 3.800 1.541 2.280 - 1TET C2 3 3.858 1.503 2.502 - 1TET C3 4 3.799 1.375 2.502 - 1TET C4 5 3.808 1.286 2.611 - 1TET C5 6 3.880 1.325 2.726 - 1TET C6 7 3.896 1.238 2.840 - 1TET C7 8 3.925 1.099 2.831 - 1TET C8 9 3.929 1.023 2.949 - 1TET C9 10 3.916 1.075 3.072 - 1TET O2 11 3.927 0.988 3.175 - 1TET C10 12 3.977 1.038 3.300 - 1TET C11 13 3.887 1.211 3.087 - 1TET C12 14 3.878 1.288 2.973 - 1TET C13 15 3.953 1.033 2.698 - 1TET C14 16 4.041 1.099 2.604 - 1TET C15 17 4.070 1.041 2.481 - 1TET C16 18 4.022 0.915 2.453 - 1TET C17 19 3.939 0.848 2.544 - 1TET C18 20 3.908 0.901 2.669 - 1TET C19 21 3.902 0.706 2.505 - 1TET N1 22 3.771 0.703 2.437 - 1TET C20 23 3.892 0.616 2.625 - 1TET C21 24 3.946 1.452 2.724 - 1TET C22 25 3.936 1.536 2.617 - 1TET H1 26 3.737 1.347 2.419 - 1TET H2 27 3.757 1.190 2.601 - 1TET H3 28 3.955 0.919 2.940 - 1TET H4 29 3.983 0.963 3.380 - 1TET H5 30 3.912 1.120 3.332 - 1TET H6 31 4.080 1.071 3.284 - 1TET H7 32 3.873 1.256 3.185 - 1TET H8 33 3.841 1.390 2.977 - 1TET H9 34 4.097 1.190 2.623 - 1TET H10 35 4.134 1.094 2.412 - 1TET H11 36 4.058 0.867 2.362 - 1TET H12 37 3.842 0.852 2.740 - 1TET H13 38 3.981 0.667 2.438 - 1TET H14 39 3.695 0.663 2.490 - 1TET H15 40 3.984 0.624 2.684 - 1TET H16 41 3.880 0.513 2.589 - 1TET H17 42 3.807 0.634 2.692 - 1TET H18 43 4.005 1.484 2.809 - 1TET H19 44 3.983 1.634 2.623 - 2TET C23 45 3.762 0.685 2.298 - 2TET O3 46 3.861 0.692 2.231 - 2TET C24 47 3.634 0.675 2.230 - 2TET C25 48 3.628 0.614 2.102 - 2TET C26 49 3.510 0.613 2.023 - 2TET C27 50 3.392 0.671 2.077 - 2TET C28 51 3.264 0.663 2.003 - 2TET C29 52 3.137 0.634 2.056 - 2TET C30 53 3.026 0.651 1.973 - 2TET C31 54 3.033 0.707 1.847 - 2TET O4 55 2.917 0.727 1.775 - 2TET C32 56 2.923 0.784 1.643 - 2TET C33 57 3.157 0.741 1.797 - 2TET C34 58 3.271 0.712 1.869 - 2TET C35 59 3.120 0.578 2.195 - 2TET C36 60 3.011 0.617 2.273 - 2TET C37 61 2.996 0.575 2.406 - 2TET C38 62 3.087 0.490 2.461 - 2TET C39 63 3.197 0.442 2.390 - 2TET C40 64 3.212 0.489 2.259 - 2TET C41 65 3.288 0.344 2.456 - 2TET N2 66 3.401 0.324 2.367 - 2TET C42 67 3.219 0.213 2.492 - 2TET C43 68 3.399 0.739 2.201 - 2TET C44 69 3.515 0.742 2.275 - 2TET H20 70 3.714 0.566 2.057 - 2TET H21 71 3.500 0.572 1.922 - 2TET H22 72 2.932 0.616 2.011 - 2TET H23 73 2.965 0.885 1.652 - 2TET H24 74 2.823 0.798 1.603 - 2TET H25 75 2.977 0.719 1.572 - 2TET H26 76 3.165 0.762 1.690 - 2TET H27 77 3.360 0.740 1.816 - 2TET H28 78 2.937 0.687 2.238 - 2TET H29 79 2.912 0.610 2.465 - 2TET H30 80 3.069 0.459 2.563 - 2TET H31 81 3.294 0.446 2.201 - 2TET H32 82 3.328 0.386 2.549 - 2TET H33 83 3.384 0.253 2.298 - 2TET H34 84 3.148 0.235 2.571 - 2TET H35 85 3.294 0.139 2.519 - 2TET H36 86 3.166 0.172 2.406 - 2TET H37 87 3.310 0.794 2.231 - 2TET H38 88 3.523 0.793 2.371 - 3TET C45 89 3.527 0.379 2.373 - 3TET O5 90 3.545 0.463 2.463 - 3TET C46 91 3.630 0.340 2.281 - 3TET C47 92 3.769 0.366 2.296 - 3TET C48 93 3.862 0.341 2.190 - 3TET C49 94 3.826 0.282 2.073 - 3TET C50 95 3.920 0.266 1.968 - 3TET C51 96 3.962 0.145 1.914 - 3TET C52 97 4.058 0.145 1.811 - 3TET C53 98 4.108 0.271 1.755 - 3TET O6 99 4.195 0.279 1.653 - 3TET C54 100 4.214 0.172 1.561 - 3TET C55 101 4.058 0.392 1.811 - 3TET C56 102 3.969 0.384 1.911 - 3TET C57 103 3.897 0.023 1.965 - 3TET C58 104 3.826 -0.066 1.873 - 3TET C59 105 3.779 -0.191 1.926 - 3TET C60 106 3.800 -0.224 2.060 - 3TET C61 107 3.863 -0.131 2.145 - 3TET C62 108 3.912 -0.009 2.099 - 3TET C63 109 3.885 -0.170 2.295 - 3TET N3 110 3.806 -0.089 2.381 - 3TET C64 111 4.023 -0.155 2.340 - 3TET C65 112 3.690 0.245 2.058 - 3TET C66 113 3.598 0.275 2.160 - 3TET H39 114 3.807 0.421 2.381 - 3TET H40 115 3.966 0.372 2.198 - 3TET H41 116 4.092 0.051 1.768 - 3TET H42 117 4.227 0.072 1.607 - 3TET H43 118 4.310 0.185 1.510 - 3TET H44 119 4.136 0.169 1.486 - 3TET H45 120 4.095 0.489 1.780 - 3TET H46 121 3.929 0.476 1.952 - 3TET H47 122 3.825 -0.051 1.766 - 3TET H48 123 3.730 -0.264 1.862 - 3TET H49 124 3.764 -0.323 2.085 - 3TET H50 125 3.965 0.062 2.163 - 3TET H51 126 3.865 -0.278 2.306 - 3TET H52 127 3.851 -0.018 2.439 - 3TET H53 128 4.041 -0.202 2.437 - 3TET H54 129 4.053 -0.049 2.338 - 3TET H55 130 4.087 -0.202 2.264 - 3TET H56 131 3.654 0.208 1.963 - 3TET H57 132 3.492 0.258 2.150 - 4TET C67 133 3.685 -0.125 2.428 - 4TET O7 134 3.628 -0.228 2.393 - 4TET C68 135 3.620 -0.037 2.527 - 4TET C69 136 3.513 -0.085 2.604 - 4TET C70 137 3.457 -0.014 2.711 - 4TET C71 138 3.494 0.120 2.725 - 4TET C72 139 3.422 0.205 2.830 - 4TET C73 140 3.477 0.305 2.914 - 4TET C74 141 3.392 0.386 2.986 - 4TET C75 142 3.250 0.362 2.991 - 4TET O8 143 3.161 0.447 3.057 - 4TET C76 144 3.208 0.557 3.135 - 4TET C77 145 3.199 0.259 2.915 - 4TET C78 146 3.286 0.179 2.839 - 4TET C79 147 3.623 0.327 2.919 - 4TET C80 148 3.676 0.456 2.930 - 4TET C81 149 3.814 0.485 2.935 - 4TET C82 150 3.899 0.376 2.934 - 4TET C83 151 3.853 0.242 2.931 - 4TET C84 152 3.715 0.219 2.921 - 4TET C85 153 3.950 0.121 2.934 - 4TET N4 154 3.938 0.073 2.798 - 4TET C86 155 3.922 0.019 3.042 - 4TET C87 156 3.594 0.173 2.641 - 4TET C88 157 3.659 0.093 2.544 - 4TET H58 158 3.487 -0.189 2.589 - 4TET H59 159 3.386 -0.061 2.778 - 4TET H60 160 3.438 0.466 3.045 - 4TET H61 161 3.266 0.518 3.219 - 4TET H62 162 3.125 0.613 3.180 - 4TET H63 163 3.268 0.624 3.074 - 4TET H64 164 3.090 0.249 2.912 - 4TET H65 165 3.235 0.114 2.770 - 4TET H66 166 3.605 0.538 2.930 - 4TET H67 167 3.849 0.587 2.946 - 4TET H68 168 4.005 0.400 2.922 - 4TET H69 169 3.686 0.115 2.930 - 4TET H70 170 4.050 0.165 2.948 - 4TET H71 171 3.862 0.007 2.775 - 4TET H72 172 3.874 0.067 3.128 - 4TET H73 173 4.018 -0.018 3.079 - 4TET H74 174 3.864 -0.063 3.000 - 4TET H75 175 3.613 0.280 2.643 - 4TET H76 176 3.730 0.143 2.478 - 5CAP C89 177 3.916 1.782 2.274 - 5CAP O9 178 3.925 1.700 2.389 - 5CAP H77 179 3.817 1.827 2.261 - 5CAP H78 180 3.944 1.725 2.185 - 5CAP H79 181 3.978 1.872 2.281 - 6CAP C90 182 4.083 0.303 2.485 - 6CAP C91 183 4.174 0.261 2.600 - 6CAP C92 184 4.244 0.391 2.645 - 6CAP C93 185 4.284 0.166 2.554 - 6CAP O10 186 4.097 0.210 2.710 - 6CAP C94 187 4.011 0.111 2.691 - 6CAP O11 188 3.987 0.052 2.584 - 6CAP H80 189 4.054 0.216 2.426 - 6CAP H81 190 4.134 0.366 2.411 - 6CAP H82 191 3.997 0.360 2.522 - 6CAP H83 192 4.169 0.463 2.679 - 6CAP H84 193 4.302 0.438 2.565 - 6CAP H85 194 4.316 0.373 2.726 - 6CAP H86 195 4.314 0.193 2.451 - 6CAP H87 196 4.367 0.168 2.625 - 6CAP H88 197 4.244 0.065 2.549 - 4.33219 4.33219 4.33219 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248200.0 - 197 - 1TET C1 1 3.535 1.562 2.210 - 1TET O1 2 3.461 1.485 2.154 - 1TET C2 3 3.632 1.499 2.292 - 1TET C3 4 3.630 1.363 2.317 - 1TET C4 5 3.711 1.308 2.417 - 1TET C5 6 3.809 1.385 2.479 - 1TET C6 7 3.913 1.335 2.575 - 1TET C7 8 3.986 1.218 2.561 - 1TET C8 9 4.070 1.174 2.668 - 1TET C9 10 4.081 1.242 2.788 - 1TET O2 11 4.171 1.188 2.878 - 1TET C10 12 4.236 1.273 2.982 - 1TET C11 13 4.015 1.362 2.797 - 1TET C12 14 3.935 1.403 2.695 - 1TET C13 15 3.984 1.123 2.447 - 1TET C14 16 4.031 1.165 2.321 - 1TET C15 17 4.033 1.077 2.209 - 1TET C16 18 4.006 0.943 2.235 - 1TET C17 19 3.964 0.894 2.358 - 1TET C18 20 3.949 0.990 2.461 - 1TET C19 21 3.928 0.747 2.370 - 1TET N1 22 3.785 0.738 2.347 - 1TET C20 23 3.972 0.692 2.509 - 1TET C21 24 3.810 1.522 2.460 - 1TET C22 25 3.725 1.580 2.370 - 1TET H1 26 3.560 1.301 2.264 - 1TET H2 27 3.708 1.201 2.436 - 1TET H3 28 4.125 1.081 2.672 - 1TET H4 29 4.275 1.362 2.932 - 1TET H5 30 4.323 1.219 3.022 - 1TET H6 31 4.172 1.301 3.064 - 1TET H7 32 4.019 1.423 2.887 - 1TET H8 33 3.876 1.492 2.714 - 1TET H9 34 4.049 1.268 2.291 - 1TET H10 35 4.054 1.097 2.105 - 1TET H11 36 4.017 0.876 2.149 - 1TET H12 37 3.911 0.951 2.554 - 1TET H13 38 3.977 0.691 2.289 - 1TET H14 39 3.717 0.724 2.421 - 1TET H15 40 4.081 0.701 2.515 - 1TET H16 41 3.952 0.584 2.506 - 1TET H17 42 3.931 0.751 2.592 - 1TET H18 43 3.871 1.588 2.520 - 1TET H19 44 3.715 1.688 2.359 - 2TET C23 45 3.722 0.742 2.227 - 2TET O3 46 3.786 0.748 2.118 - 2TET C24 47 3.569 0.735 2.222 - 2TET C25 48 3.504 0.712 2.103 - 2TET C26 49 3.363 0.716 2.097 - 2TET C27 50 3.285 0.757 2.206 - 2TET C28 51 3.138 0.761 2.207 - 2TET C29 52 3.060 0.686 2.302 - 2TET C30 53 2.918 0.707 2.297 - 2TET C31 54 2.858 0.792 2.197 - 2TET O4 55 2.717 0.804 2.206 - 2TET C32 56 2.651 0.917 2.150 - 2TET C33 57 2.939 0.860 2.106 - 2TET C34 58 3.074 0.845 2.111 - 2TET C35 59 3.117 0.599 2.407 - 2TET C36 60 3.078 0.615 2.537 - 2TET C37 61 3.136 0.535 2.635 - 2TET C38 62 3.227 0.426 2.606 - 2TET C39 63 3.265 0.406 2.467 - 2TET C40 64 3.208 0.496 2.375 - 2TET C41 65 3.363 0.295 2.427 - 2TET N2 66 3.472 0.330 2.334 - 2TET C42 67 3.284 0.187 2.350 - 2TET C43 68 3.356 0.777 2.331 - 2TET C44 69 3.496 0.755 2.337 - 2TET H20 70 3.554 0.706 2.006 - 2TET H21 71 3.313 0.699 2.001 - 2TET H22 72 2.849 0.652 2.359 - 2TET H23 73 2.543 0.904 2.167 - 2TET H24 74 2.672 0.930 2.043 - 2TET H25 75 2.682 1.003 2.209 - 2TET H26 76 2.896 0.915 2.024 - 2TET H27 77 3.136 0.901 2.041 - 2TET H28 78 3.014 0.698 2.566 - 2TET H29 79 3.108 0.547 2.739 - 2TET H30 80 3.272 0.360 2.679 - 2TET H31 81 3.246 0.481 2.274 - 2TET H32 82 3.399 0.261 2.523 - 2TET H33 83 3.477 0.283 2.243 - 2TET H34 84 3.201 0.156 2.415 - 2TET H35 85 3.350 0.101 2.338 - 2TET H36 86 3.246 0.216 2.252 - 2TET H37 87 3.292 0.799 2.415 - 2TET H38 88 3.547 0.762 2.433 - 3TET C45 89 3.591 0.380 2.374 - 3TET O5 90 3.589 0.425 2.491 - 3TET C46 91 3.715 0.374 2.295 - 3TET C47 92 3.841 0.376 2.356 - 3TET C48 93 3.955 0.345 2.279 - 3TET C49 94 3.948 0.322 2.145 - 3TET C50 95 4.072 0.301 2.063 - 3TET C51 96 4.084 0.199 1.970 - 3TET C52 97 4.194 0.196 1.887 - 3TET C53 98 4.304 0.285 1.904 - 3TET O6 99 4.409 0.270 1.810 - 3TET C54 100 4.498 0.379 1.788 - 3TET C55 101 4.298 0.381 2.011 - 3TET C56 102 4.180 0.395 2.084 - 3TET C57 103 3.982 0.088 1.972 - 3TET C58 104 3.924 0.033 1.858 - 3TET C59 105 3.832 -0.070 1.866 - 3TET C60 106 3.815 -0.140 1.989 - 3TET C61 107 3.885 -0.092 2.103 - 3TET C62 108 3.962 0.018 2.093 - 3TET C63 109 3.868 -0.162 2.234 - 3TET N3 110 3.801 -0.089 2.342 - 3TET C64 111 3.996 -0.217 2.281 - 3TET C65 112 3.828 0.342 2.076 - 3TET C66 113 3.709 0.361 2.152 - 3TET H39 114 3.847 0.391 2.463 - 3TET H40 115 4.054 0.334 2.322 - 3TET H41 116 4.201 0.120 1.808 - 3TET H42 117 4.549 0.363 1.693 - 3TET H43 118 4.575 0.385 1.867 - 3TET H44 119 4.441 0.472 1.795 - 3TET H45 120 4.379 0.450 2.031 - 3TET H46 121 4.179 0.468 2.164 - 3TET H47 122 3.954 0.074 1.762 - 3TET H48 123 3.782 -0.105 1.777 - 3TET H49 124 3.744 -0.221 1.988 - 3TET H50 125 4.013 0.053 2.182 - 3TET H51 126 3.803 -0.245 2.206 - 3TET H52 127 3.858 -0.039 2.410 - 3TET H53 128 3.974 -0.286 2.363 - 3TET H54 129 4.063 -0.142 2.322 - 3TET H55 130 4.052 -0.270 2.203 - 3TET H56 131 3.820 0.335 1.968 - 3TET H57 132 3.611 0.358 2.107 - 4TET C67 133 3.671 -0.112 2.379 - 4TET O7 134 3.603 -0.198 2.316 - 4TET C68 135 3.614 -0.048 2.490 - 4TET C69 136 3.492 -0.098 2.545 - 4TET C70 137 3.434 -0.034 2.654 - 4TET C71 138 3.497 0.071 2.715 - 4TET C72 139 3.435 0.134 2.839 - 4TET C73 140 3.499 0.201 2.950 - 4TET C74 141 3.421 0.275 3.042 - 4TET C75 142 3.283 0.293 3.024 - 4TET O8 143 3.197 0.359 3.112 - 4TET C76 144 3.238 0.364 3.249 - 4TET C77 145 3.221 0.238 2.914 - 4TET C78 146 3.294 0.161 2.827 - 4TET C79 147 3.644 0.191 2.983 - 4TET C80 148 3.726 0.297 3.024 - 4TET C81 149 3.860 0.281 3.047 - 4TET C82 150 3.920 0.159 3.021 - 4TET C83 151 3.844 0.053 2.974 - 4TET C84 152 3.707 0.065 2.964 - 4TET C85 153 3.912 -0.079 2.936 - 4TET N4 154 3.903 -0.104 2.790 - 4TET C86 155 3.844 -0.196 3.010 - 4TET C87 156 3.616 0.118 2.662 - 4TET C88 157 3.675 0.063 2.552 - 4TET H58 158 3.438 -0.182 2.502 - 4TET H59 159 3.339 -0.070 2.691 - 4TET H60 160 3.473 0.320 3.125 - 4TET H61 161 3.317 0.435 3.272 - 4TET H62 162 3.263 0.263 3.286 - 4TET H63 163 3.160 0.389 3.322 - 4TET H64 164 3.115 0.252 2.898 - 4TET H65 165 3.240 0.118 2.743 - 4TET H66 166 3.686 0.397 3.040 - 4TET H67 167 3.924 0.361 3.085 - 4TET H68 168 4.028 0.152 3.036 - 4TET H69 169 3.647 -0.019 2.933 - 4TET H70 170 4.017 -0.069 2.967 - 4TET H71 171 3.808 -0.109 2.754 - 4TET H72 172 3.813 -0.179 3.113 - 4TET H73 173 3.914 -0.280 3.012 - 4TET H74 174 3.752 -0.227 2.958 - 4TET H75 175 3.673 0.199 2.709 - 4TET H76 176 3.768 0.102 2.511 - 5CAP C89 177 3.415 1.751 2.138 - 5CAP O9 178 3.527 1.695 2.214 - 5CAP H77 179 3.322 1.755 2.198 - 5CAP H78 180 3.398 1.691 2.049 - 5CAP H79 181 3.439 1.853 2.106 - 6CAP C90 182 4.078 0.229 2.639 - 6CAP C91 183 4.168 0.108 2.660 - 6CAP C92 184 4.302 0.147 2.735 - 6CAP C93 185 4.211 0.070 2.516 - 6CAP O10 186 4.111 0.006 2.737 - 6CAP C94 187 3.991 -0.050 2.698 - 6CAP O11 188 3.951 -0.076 2.584 - 6CAP H80 189 4.121 0.302 2.571 - 6CAP H81 190 4.059 0.279 2.735 - 6CAP H82 191 3.985 0.202 2.588 - 6CAP H83 192 4.288 0.138 2.843 - 6CAP H84 193 4.324 0.251 2.709 - 6CAP H85 194 4.389 0.089 2.701 - 6CAP H86 195 4.227 -0.039 2.511 - 6CAP H87 196 4.130 0.095 2.447 - 6CAP H88 197 4.300 0.125 2.484 - 4.32320 4.32320 4.32320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248400.0 - 197 - 1TET C1 1 3.370 1.559 2.151 - 1TET O1 2 3.328 1.467 2.082 - 1TET C2 3 3.447 1.524 2.274 - 1TET C3 4 3.477 1.395 2.312 - 1TET C4 5 3.561 1.374 2.422 - 1TET C5 6 3.609 1.473 2.502 - 1TET C6 7 3.719 1.456 2.602 - 1TET C7 8 3.822 1.362 2.579 - 1TET C8 9 3.927 1.358 2.676 - 1TET C9 10 3.929 1.427 2.793 - 1TET O2 11 4.029 1.400 2.884 - 1TET C10 12 4.029 1.480 3.008 - 1TET C11 13 3.816 1.512 2.818 - 1TET C12 14 3.716 1.531 2.718 - 1TET C13 15 3.849 1.277 2.460 - 1TET C14 16 3.886 1.338 2.334 - 1TET C15 17 3.927 1.249 2.227 - 1TET C16 18 3.912 1.106 2.238 - 1TET C17 19 3.880 1.056 2.360 - 1TET C18 20 3.846 1.142 2.470 - 1TET C19 21 3.884 0.906 2.382 - 1TET N1 22 3.755 0.855 2.337 - 1TET C20 23 3.921 0.862 2.524 - 1TET C21 24 3.575 1.606 2.467 - 1TET C22 25 3.490 1.632 2.359 - 1TET H1 26 3.437 1.308 2.260 - 1TET H2 27 3.583 1.270 2.448 - 1TET H3 28 4.003 1.283 2.655 - 1TET H4 29 4.107 1.445 3.076 - 1TET H5 30 3.938 1.466 3.068 - 1TET H6 31 4.047 1.585 2.986 - 1TET H7 32 3.798 1.565 2.911 - 1TET H8 33 3.643 1.604 2.747 - 1TET H9 34 3.900 1.445 2.321 - 1TET H10 35 3.971 1.287 2.136 - 1TET H11 36 3.937 1.043 2.153 - 1TET H12 37 3.819 1.093 2.563 - 1TET H13 38 3.961 0.863 2.316 - 1TET H14 39 3.673 0.863 2.398 - 1TET H15 40 3.975 0.768 2.532 - 1TET H16 41 3.825 0.853 2.574 - 1TET H17 42 3.994 0.932 2.567 - 1TET H18 43 3.614 1.691 2.522 - 1TET H19 44 3.460 1.735 2.343 - 2TET C23 45 3.732 0.800 2.213 - 2TET O3 46 3.817 0.794 2.127 - 2TET C24 47 3.594 0.754 2.172 - 2TET C25 48 3.481 0.785 2.244 - 2TET C26 49 3.351 0.757 2.195 - 2TET C27 50 3.330 0.687 2.075 - 2TET C28 51 3.192 0.653 2.021 - 2TET C29 52 3.087 0.613 2.099 - 2TET C30 53 2.964 0.591 2.051 - 2TET C31 54 2.940 0.611 1.916 - 2TET O4 55 2.814 0.583 1.867 - 2TET C32 56 2.795 0.560 1.727 - 2TET C33 57 3.043 0.652 1.832 - 2TET C34 58 3.170 0.668 1.879 - 2TET C35 59 3.092 0.593 2.246 - 2TET C36 60 3.013 0.674 2.332 - 2TET C37 61 3.019 0.656 2.466 - 2TET C38 62 3.095 0.556 2.527 - 2TET C39 63 3.175 0.480 2.444 - 2TET C40 64 3.179 0.498 2.307 - 2TET C41 65 3.241 0.357 2.508 - 2TET N2 66 3.381 0.347 2.467 - 2TET C42 67 3.170 0.228 2.478 - 2TET C43 68 3.444 0.643 2.012 - 2TET C44 69 3.575 0.675 2.052 - 2TET H20 70 3.492 0.826 2.343 - 2TET H21 71 3.259 0.783 2.246 - 2TET H22 72 2.878 0.563 2.112 - 2TET H23 73 2.698 0.511 1.715 - 2TET H24 74 2.873 0.499 1.680 - 2TET H25 75 2.793 0.661 1.686 - 2TET H26 76 3.023 0.677 1.728 - 2TET H27 77 3.246 0.692 1.806 - 2TET H28 78 2.957 0.753 2.285 - 2TET H29 79 2.965 0.727 2.528 - 2TET H30 80 3.095 0.549 2.635 - 2TET H31 81 3.246 0.436 2.247 - 2TET H32 82 3.239 0.363 2.618 - 2TET H33 83 3.406 0.281 2.393 - 2TET H34 84 3.223 0.170 2.402 - 2TET H35 85 3.069 0.257 2.448 - 2TET H36 86 3.163 0.169 2.569 - 2TET H37 87 3.433 0.586 1.921 - 2TET H38 88 3.661 0.641 1.994 - 3TET C45 89 3.480 0.434 2.509 - 3TET O5 90 3.461 0.505 2.611 - 3TET C46 91 3.611 0.426 2.433 - 3TET C47 92 3.730 0.438 2.506 - 3TET C48 93 3.857 0.430 2.442 - 3TET C49 94 3.867 0.414 2.303 - 3TET C50 95 4.000 0.411 2.234 - 3TET C51 96 4.040 0.315 2.134 - 3TET C52 97 4.174 0.314 2.088 - 3TET C53 98 4.270 0.410 2.131 - 3TET O6 99 4.400 0.417 2.089 - 3TET C54 100 4.454 0.306 2.023 - 3TET C55 101 4.226 0.512 2.220 - 3TET C56 102 4.096 0.508 2.269 - 3TET C57 103 3.953 0.206 2.086 - 3TET C58 104 3.937 0.184 1.951 - 3TET C59 105 3.859 0.081 1.896 - 3TET C60 106 3.794 -0.001 1.989 - 3TET C61 107 3.800 0.017 2.129 - 3TET C62 108 3.882 0.121 2.172 - 3TET C63 109 3.715 -0.070 2.220 - 3TET N3 110 3.739 -0.030 2.359 - 3TET C64 111 3.749 -0.219 2.206 - 3TET C65 112 3.748 0.427 2.229 - 3TET C66 113 3.624 0.424 2.292 - 3TET H39 114 3.721 0.441 2.614 - 3TET H40 115 3.948 0.435 2.502 - 3TET H41 116 4.206 0.234 2.020 - 3TET H42 117 4.564 0.312 2.024 - 3TET H43 118 4.423 0.301 1.918 - 3TET H44 119 4.432 0.209 2.068 - 3TET H45 120 4.297 0.581 2.264 - 3TET H46 121 4.068 0.583 2.344 - 3TET H47 122 3.999 0.247 1.887 - 3TET H48 123 3.851 0.089 1.788 - 3TET H49 124 3.736 -0.082 1.944 - 3TET H50 125 3.904 0.139 2.277 - 3TET H51 126 3.609 -0.063 2.193 - 3TET H52 127 3.818 -0.075 2.404 - 3TET H53 128 3.858 -0.219 2.215 - 3TET H54 129 3.725 -0.258 2.107 - 3TET H55 130 3.703 -0.284 2.281 - 3TET H56 131 3.753 0.433 2.121 - 3TET H57 132 3.538 0.421 2.227 - 4TET C67 133 3.647 0.053 2.431 - 4TET O7 134 3.539 0.088 2.387 - 4TET C68 135 3.676 0.098 2.575 - 4TET C69 136 3.576 0.152 2.662 - 4TET C70 137 3.616 0.202 2.788 - 4TET C71 138 3.750 0.199 2.823 - 4TET C72 139 3.793 0.248 2.958 - 4TET C73 140 3.895 0.183 3.042 - 4TET C74 141 3.935 0.248 3.159 - 4TET C75 142 3.865 0.353 3.212 - 4TET O8 143 3.901 0.425 3.329 - 4TET C76 144 3.785 0.442 3.417 - 4TET C77 145 3.765 0.410 3.132 - 4TET C78 146 3.737 0.363 3.005 - 4TET C79 147 3.958 0.058 3.006 - 4TET C80 148 4.098 0.052 3.023 - 4TET C81 149 4.163 -0.065 2.986 - 4TET C82 150 4.091 -0.172 2.945 - 4TET C83 151 3.954 -0.173 2.939 - 4TET C84 152 3.888 -0.054 2.969 - 4TET C85 153 3.878 -0.286 2.864 - 4TET N4 154 3.839 -0.259 2.727 - 4TET C86 155 3.758 -0.332 2.942 - 4TET C87 156 3.847 0.161 2.734 - 4TET C88 157 3.812 0.113 2.609 - 4TET H58 158 3.474 0.149 2.630 - 4TET H59 159 3.549 0.238 2.865 - 4TET H60 160 4.017 0.205 3.215 - 4TET H61 161 3.811 0.461 3.522 - 4TET H62 162 3.722 0.353 3.423 - 4TET H63 163 3.720 0.526 3.393 - 4TET H64 164 3.717 0.498 3.170 - 4TET H65 165 3.669 0.427 2.950 - 4TET H66 166 4.152 0.139 3.059 - 4TET H67 167 4.272 -0.065 2.992 - 4TET H68 168 4.147 -0.256 2.903 - 4TET H69 169 3.779 -0.044 2.964 - 4TET H70 170 3.942 -0.375 2.858 - 4TET H71 171 3.757 -0.199 2.716 - 4TET H72 172 3.731 -0.433 2.913 - 4TET H73 173 3.671 -0.272 2.914 - 4TET H74 174 3.776 -0.310 3.048 - 4TET H75 175 3.953 0.174 2.755 - 4TET H76 176 3.884 0.087 2.532 - 5CAP C89 177 3.296 1.732 2.007 - 5CAP O9 178 3.366 1.693 2.123 - 5CAP H77 179 3.347 1.692 1.918 - 5CAP H78 180 3.295 1.841 2.003 - 5CAP H79 181 3.191 1.700 2.008 - 6CAP C90 182 4.134 -0.385 2.436 - 6CAP C91 183 4.158 -0.284 2.551 - 6CAP C92 184 4.174 -0.145 2.495 - 6CAP C93 185 4.291 -0.315 2.629 - 6CAP O10 186 4.058 -0.282 2.658 - 6CAP C94 187 3.930 -0.249 2.630 - 6CAP O11 188 3.885 -0.210 2.525 - 6CAP H80 189 4.221 -0.387 2.370 - 6CAP H81 190 4.045 -0.368 2.373 - 6CAP H82 191 4.121 -0.487 2.473 - 6CAP H83 192 4.260 -0.136 2.429 - 6CAP H84 193 4.171 -0.077 2.581 - 6CAP H85 194 4.089 -0.130 2.428 - 6CAP H86 195 4.272 -0.403 2.692 - 6CAP H87 196 4.376 -0.330 2.562 - 6CAP H88 197 4.317 -0.234 2.697 - 4.34109 4.34109 4.34109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248600.0 - 197 - 1TET C1 1 4.204 1.138 2.569 - 1TET O1 2 4.215 1.015 2.580 - 1TET C2 3 4.072 1.196 2.604 - 1TET C3 4 4.026 1.308 2.537 - 1TET C4 5 3.901 1.361 2.563 - 1TET C5 6 3.814 1.302 2.661 - 1TET C6 7 3.676 1.351 2.678 - 1TET C7 8 3.565 1.264 2.672 - 1TET C8 9 3.438 1.326 2.676 - 1TET C9 10 3.424 1.463 2.686 - 1TET O2 11 3.292 1.507 2.673 - 1TET C10 12 3.272 1.647 2.715 - 1TET C11 13 3.534 1.543 2.687 - 1TET C12 14 3.660 1.489 2.690 - 1TET C13 15 3.566 1.119 2.652 - 1TET C14 16 3.487 1.027 2.728 - 1TET C15 17 3.489 0.893 2.695 - 1TET C16 18 3.575 0.845 2.599 - 1TET C17 19 3.653 0.934 2.526 - 1TET C18 20 3.636 1.069 2.548 - 1TET C19 21 3.743 0.891 2.414 - 1TET N1 22 3.659 0.805 2.332 - 1TET C20 23 3.872 0.818 2.461 - 1TET C21 24 3.868 1.196 2.739 - 1TET C22 25 3.990 1.143 2.711 - 1TET H1 26 4.080 1.354 2.456 - 1TET H2 27 3.864 1.442 2.500 - 1TET H3 28 3.346 1.267 2.673 - 1TET H4 29 3.165 1.670 2.723 - 1TET H5 30 3.313 1.720 2.644 - 1TET H6 31 3.320 1.667 2.811 - 1TET H7 32 3.525 1.652 2.683 - 1TET H8 33 3.747 1.554 2.689 - 1TET H9 34 3.417 1.066 2.801 - 1TET H10 35 3.437 0.818 2.753 - 1TET H11 36 3.581 0.738 2.581 - 1TET H12 37 3.696 1.134 2.486 - 1TET H13 38 3.770 0.978 2.355 - 1TET H14 39 3.570 0.766 2.365 - 1TET H15 40 3.934 0.791 2.375 - 1TET H16 41 3.849 0.731 2.523 - 1TET H17 42 3.928 0.887 2.524 - 1TET H18 43 3.801 1.151 2.811 - 1TET H19 44 4.015 1.054 2.767 - 2TET C23 45 3.678 0.780 2.199 - 2TET O3 46 3.788 0.805 2.151 - 2TET C24 47 3.558 0.724 2.119 - 2TET C25 48 3.577 0.654 1.997 - 2TET C26 49 3.472 0.599 1.926 - 2TET C27 50 3.337 0.610 1.967 - 2TET C28 51 3.225 0.561 1.885 - 2TET C29 52 3.099 0.507 1.931 - 2TET C30 53 3.004 0.475 1.840 - 2TET C31 54 3.020 0.493 1.702 - 2TET O4 55 2.927 0.455 1.609 - 2TET C32 56 2.833 0.354 1.652 - 2TET C33 57 3.136 0.543 1.657 - 2TET C34 58 3.236 0.586 1.747 - 2TET C35 59 3.070 0.478 2.073 - 2TET C36 60 2.937 0.500 2.122 - 2TET C37 61 2.910 0.477 2.261 - 2TET C38 62 3.005 0.419 2.342 - 2TET C39 63 3.136 0.389 2.296 - 2TET C40 64 3.168 0.421 2.164 - 2TET C41 65 3.238 0.348 2.397 - 2TET N2 66 3.377 0.361 2.346 - 2TET C42 67 3.208 0.202 2.436 - 2TET C43 68 3.315 0.678 2.088 - 2TET C44 69 3.425 0.736 2.162 - 2TET H20 70 3.678 0.644 1.955 - 2TET H21 71 3.502 0.539 1.841 - 2TET H22 72 2.912 0.430 1.875 - 2TET H23 73 2.755 0.401 1.713 - 2TET H24 74 2.886 0.272 1.701 - 2TET H25 75 2.782 0.307 1.567 - 2TET H26 76 3.145 0.551 1.550 - 2TET H27 77 3.321 0.633 1.696 - 2TET H28 78 2.861 0.546 2.059 - 2TET H29 79 2.813 0.508 2.299 - 2TET H30 80 2.977 0.405 2.446 - 2TET H31 81 3.266 0.407 2.119 - 2TET H32 82 3.229 0.406 2.489 - 2TET H33 83 3.420 0.273 2.317 - 2TET H34 84 3.107 0.191 2.477 - 2TET H35 85 3.287 0.172 2.506 - 2TET H36 86 3.204 0.135 2.349 - 2TET H37 87 3.213 0.699 2.119 - 2TET H38 88 3.405 0.790 2.255 - 3TET C45 89 3.463 0.466 2.382 - 3TET O5 90 3.436 0.547 2.464 - 3TET C46 91 3.599 0.457 2.328 - 3TET C47 92 3.616 0.400 2.200 - 3TET C48 93 3.749 0.388 2.152 - 3TET C49 94 3.865 0.426 2.226 - 3TET C50 95 4.009 0.417 2.181 - 3TET C51 96 4.059 0.310 2.103 - 3TET C52 97 4.198 0.308 2.074 - 3TET C53 98 4.280 0.414 2.116 - 3TET O6 99 4.417 0.403 2.094 - 3TET C54 100 4.483 0.521 2.048 - 3TET C55 101 4.226 0.520 2.189 - 3TET C56 102 4.090 0.527 2.214 - 3TET C57 103 3.984 0.192 2.070 - 3TET C58 104 3.971 0.148 1.935 - 3TET C59 105 3.890 0.033 1.915 - 3TET C60 106 3.831 -0.043 2.022 - 3TET C61 107 3.850 -0.003 2.154 - 3TET C62 108 3.936 0.115 2.172 - 3TET C63 109 3.781 -0.074 2.262 - 3TET N3 110 3.774 0.016 2.383 - 3TET C64 111 3.866 -0.189 2.307 - 3TET C65 112 3.836 0.483 2.353 - 3TET C66 113 3.708 0.498 2.402 - 3TET H39 114 3.537 0.371 2.132 - 3TET H40 115 3.763 0.341 2.054 - 3TET H41 116 4.240 0.223 2.021 - 3TET H42 117 4.587 0.523 2.082 - 3TET H43 118 4.438 0.611 2.093 - 3TET H44 119 4.472 0.530 1.939 - 3TET H45 120 4.280 0.605 2.227 - 3TET H46 121 4.050 0.612 2.269 - 3TET H47 122 4.024 0.197 1.855 - 3TET H48 123 3.881 -0.009 1.815 - 3TET H49 124 3.772 -0.128 1.993 - 3TET H50 125 3.960 0.150 2.271 - 3TET H51 126 3.688 -0.118 2.225 - 3TET H52 127 3.851 0.006 2.450 - 3TET H53 128 3.870 -0.265 2.227 - 3TET H54 129 3.823 -0.239 2.394 - 3TET H55 130 3.968 -0.160 2.332 - 3TET H56 131 3.917 0.524 2.412 - 3TET H57 132 3.694 0.549 2.496 - 4TET C67 133 3.665 0.083 2.435 - 4TET O7 134 3.556 0.066 2.381 - 4TET C68 135 3.676 0.174 2.545 - 4TET C69 136 3.576 0.216 2.626 - 4TET C70 137 3.592 0.317 2.722 - 4TET C71 138 3.716 0.380 2.731 - 4TET C72 139 3.730 0.488 2.835 - 4TET C73 140 3.846 0.491 2.926 - 4TET C74 141 3.865 0.599 2.999 - 4TET C75 142 3.784 0.715 2.999 - 4TET O8 143 3.816 0.820 3.084 - 4TET C76 144 3.794 0.952 3.037 - 4TET C77 145 3.666 0.707 2.921 - 4TET C78 146 3.639 0.593 2.839 - 4TET C79 147 3.942 0.379 2.941 - 4TET C80 148 4.080 0.397 2.949 - 4TET C81 149 4.168 0.294 2.966 - 4TET C82 150 4.121 0.161 2.971 - 4TET C83 151 3.984 0.133 2.959 - 4TET C84 152 3.901 0.243 2.943 - 4TET C85 153 3.928 -0.010 2.966 - 4TET N4 154 3.868 -0.033 2.833 - 4TET C86 155 3.817 -0.020 3.070 - 4TET C87 156 3.822 0.326 2.666 - 4TET C88 157 3.807 0.228 2.567 - 4TET H58 158 3.481 0.167 2.610 - 4TET H59 159 3.507 0.345 2.783 - 4TET H60 160 3.946 0.619 3.068 - 4TET H61 161 3.693 0.975 3.004 - 4TET H62 162 3.864 0.975 2.957 - 4TET H63 163 3.814 1.020 3.120 - 4TET H64 164 3.585 0.779 2.925 - 4TET H65 165 3.548 0.591 2.780 - 4TET H66 166 4.122 0.496 2.959 - 4TET H67 167 4.276 0.308 2.969 - 4TET H68 168 4.181 0.072 2.986 - 4TET H69 169 3.797 0.223 2.924 - 4TET H70 170 4.006 -0.081 2.993 - 4TET H71 171 3.833 0.049 2.783 - 4TET H72 172 3.842 0.033 3.163 - 4TET H73 173 3.789 -0.125 3.085 - 4TET H74 174 3.725 0.033 3.040 - 4TET H75 175 3.923 0.360 2.687 - 4TET H76 176 3.892 0.196 2.508 - 5CAP C89 177 4.410 1.168 2.451 - 5CAP O9 178 4.296 1.223 2.522 - 5CAP H77 179 4.482 1.250 2.439 - 5CAP H78 180 4.380 1.125 2.355 - 5CAP H79 181 4.467 1.091 2.502 - 6CAP C90 182 4.135 -0.289 2.608 - 6CAP C91 183 4.038 -0.338 2.712 - 6CAP C92 184 4.112 -0.432 2.805 - 6CAP C93 185 3.926 -0.420 2.654 - 6CAP O10 186 3.984 -0.231 2.795 - 6CAP C94 187 3.911 -0.131 2.746 - 6CAP O11 188 3.881 -0.112 2.630 - 6CAP H80 189 4.171 -0.377 2.552 - 6CAP H81 190 4.219 -0.234 2.651 - 6CAP H82 191 4.081 -0.223 2.540 - 6CAP H83 192 4.199 -0.383 2.849 - 6CAP H84 193 4.154 -0.521 2.757 - 6CAP H85 194 4.043 -0.462 2.884 - 6CAP H86 195 3.960 -0.515 2.614 - 6CAP H87 196 3.847 -0.437 2.727 - 6CAP H88 197 3.889 -0.366 2.565 - 4.31493 4.31493 4.31493 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248800.0 - 197 - 1TET C1 1 4.071 1.626 2.281 - 1TET O1 2 4.086 1.571 2.174 - 1TET C2 3 3.973 1.555 2.374 - 1TET C3 4 3.905 1.436 2.341 - 1TET C4 5 3.824 1.372 2.434 - 1TET C5 6 3.808 1.426 2.561 - 1TET C6 7 3.697 1.375 2.638 - 1TET C7 8 3.679 1.237 2.676 - 1TET C8 9 3.565 1.206 2.748 - 1TET C9 10 3.467 1.299 2.781 - 1TET O2 11 3.352 1.249 2.840 - 1TET C10 12 3.226 1.324 2.844 - 1TET C11 13 3.490 1.435 2.750 - 1TET C12 14 3.600 1.474 2.681 - 1TET C13 15 3.779 1.129 2.660 - 1TET C14 16 3.915 1.146 2.681 - 1TET C15 17 4.006 1.036 2.656 - 1TET C16 18 3.959 0.909 2.632 - 1TET C17 19 3.822 0.888 2.612 - 1TET C18 20 3.735 0.996 2.624 - 1TET C19 21 3.772 0.748 2.576 - 1TET N1 22 3.666 0.755 2.480 - 1TET C20 23 3.717 0.683 2.699 - 1TET C21 24 3.868 1.541 2.603 - 1TET C22 25 3.954 1.602 2.510 - 1TET H1 26 3.909 1.395 2.241 - 1TET H2 27 3.760 1.291 2.399 - 1TET H3 28 3.542 1.110 2.793 - 1TET H4 29 3.198 1.350 2.741 - 1TET H5 30 3.237 1.403 2.918 - 1TET H6 31 3.149 1.257 2.881 - 1TET H7 32 3.416 1.508 2.779 - 1TET H8 33 3.616 1.577 2.650 - 1TET H9 34 3.959 1.240 2.711 - 1TET H10 35 4.111 1.057 2.670 - 1TET H11 36 4.021 0.819 2.641 - 1TET H12 37 3.628 0.985 2.609 - 1TET H13 38 3.848 0.684 2.529 - 1TET H14 39 3.570 0.739 2.511 - 1TET H15 40 3.660 0.594 2.670 - 1TET H16 41 3.647 0.746 2.755 - 1TET H17 42 3.799 0.648 2.762 - 1TET H18 43 3.846 1.581 2.700 - 1TET H19 44 3.995 1.699 2.534 - 2TET C23 45 3.688 0.766 2.338 - 2TET O3 46 3.800 0.794 2.293 - 2TET C24 47 3.578 0.753 2.243 - 2TET C25 48 3.450 0.802 2.275 - 2TET C26 49 3.343 0.780 2.190 - 2TET C27 50 3.359 0.714 2.068 - 2TET C28 51 3.237 0.715 1.974 - 2TET C29 52 3.110 0.663 2.006 - 2TET C30 53 3.001 0.680 1.915 - 2TET C31 54 3.017 0.736 1.789 - 2TET O4 55 2.919 0.757 1.700 - 2TET C32 56 2.810 0.661 1.704 - 2TET C33 57 3.146 0.791 1.758 - 2TET C34 58 3.251 0.784 1.851 - 2TET C35 59 3.086 0.596 2.131 - 2TET C36 60 2.965 0.605 2.208 - 2TET C37 61 2.946 0.540 2.329 - 2TET C38 62 3.041 0.449 2.372 - 2TET C39 63 3.153 0.419 2.299 - 2TET C40 64 3.176 0.494 2.181 - 2TET C41 65 3.255 0.300 2.340 - 2TET N2 66 3.390 0.325 2.304 - 2TET C42 67 3.207 0.162 2.287 - 2TET C43 68 3.486 0.678 2.030 - 2TET C44 69 3.598 0.698 2.117 - 2TET H20 70 3.432 0.845 2.373 - 2TET H21 71 3.246 0.821 2.216 - 2TET H22 72 2.904 0.645 1.947 - 2TET H23 73 2.782 0.633 1.602 - 2TET H24 74 2.726 0.689 1.768 - 2TET H25 75 2.845 0.566 1.748 - 2TET H26 76 3.154 0.851 1.669 - 2TET H27 77 3.343 0.838 1.829 - 2TET H28 78 2.886 0.674 2.180 - 2TET H29 79 2.858 0.555 2.392 - 2TET H30 80 3.017 0.390 2.461 - 2TET H31 81 3.264 0.472 2.121 - 2TET H32 82 3.251 0.282 2.447 - 2TET H33 83 3.443 0.250 2.259 - 2TET H34 84 3.098 0.158 2.295 - 2TET H35 85 3.254 0.080 2.342 - 2TET H36 86 3.231 0.154 2.181 - 2TET H37 87 3.505 0.622 1.939 - 2TET H38 88 3.695 0.666 2.083 - 3TET C45 89 3.481 0.402 2.378 - 3TET O5 90 3.454 0.455 2.488 - 3TET C46 91 3.624 0.401 2.331 - 3TET C47 92 3.726 0.437 2.419 - 3TET C48 93 3.855 0.426 2.377 - 3TET C49 94 3.891 0.380 2.242 - 3TET C50 95 4.030 0.376 2.200 - 3TET C51 96 4.084 0.272 2.119 - 3TET C52 97 4.217 0.289 2.075 - 3TET C53 98 4.299 0.396 2.116 - 3TET O6 99 4.431 0.408 2.093 - 3TET C54 100 4.494 0.308 2.012 - 3TET C55 101 4.244 0.490 2.201 - 3TET C56 102 4.114 0.486 2.235 - 3TET C57 103 4.016 0.148 2.079 - 3TET C58 104 4.014 0.113 1.940 - 3TET C59 105 3.939 0.004 1.886 - 3TET C60 106 3.866 -0.072 1.978 - 3TET C61 107 3.874 -0.044 2.117 - 3TET C62 108 3.955 0.062 2.165 - 3TET C63 109 3.789 -0.124 2.213 - 3TET N3 110 3.758 -0.067 2.343 - 3TET C64 111 3.854 -0.253 2.252 - 3TET C65 112 3.791 0.351 2.160 - 3TET C66 113 3.656 0.368 2.199 - 3TET H39 114 3.707 0.467 2.520 - 3TET H40 115 3.937 0.461 2.439 - 3TET H41 116 4.258 0.200 2.026 - 3TET H42 117 4.602 0.325 2.020 - 3TET H43 118 4.470 0.324 1.907 - 3TET H44 119 4.472 0.206 2.043 - 3TET H45 120 4.313 0.561 2.246 - 3TET H46 121 4.084 0.574 2.289 - 3TET H47 122 4.080 0.166 1.871 - 3TET H48 123 3.945 -0.008 1.779 - 3TET H49 124 3.807 -0.157 1.946 - 3TET H50 125 3.968 0.085 2.270 - 3TET H51 126 3.693 -0.150 2.167 - 3TET H52 127 3.832 -0.080 2.411 - 3TET H53 128 3.789 -0.301 2.325 - 3TET H54 129 3.945 -0.226 2.307 - 3TET H55 130 3.861 -0.318 2.164 - 3TET H56 131 3.822 0.327 2.058 - 3TET H57 132 3.575 0.349 2.128 - 4TET C67 133 3.660 0.026 2.361 - 4TET O7 134 3.565 0.027 2.282 - 4TET C68 135 3.651 0.099 2.483 - 4TET C69 136 3.529 0.128 2.551 - 4TET C70 137 3.529 0.196 2.670 - 4TET C71 138 3.645 0.247 2.736 - 4TET C72 139 3.639 0.327 2.856 - 4TET C73 140 3.733 0.322 2.965 - 4TET C74 141 3.725 0.412 3.073 - 4TET C75 142 3.628 0.514 3.079 - 4TET O8 143 3.627 0.600 3.183 - 4TET C76 144 3.532 0.703 3.176 - 4TET C77 145 3.536 0.518 2.973 - 4TET C78 146 3.535 0.421 2.870 - 4TET C79 147 3.837 0.212 2.979 - 4TET C80 148 3.965 0.228 3.032 - 4TET C81 149 4.054 0.118 3.046 - 4TET C82 150 4.011 -0.011 3.007 - 4TET C83 151 3.886 -0.028 2.950 - 4TET C84 152 3.800 0.084 2.943 - 4TET C85 153 3.843 -0.162 2.886 - 4TET N4 154 3.845 -0.144 2.744 - 4TET C86 155 3.712 -0.217 2.945 - 4TET C87 156 3.764 0.226 2.664 - 4TET C88 157 3.770 0.156 2.545 - 4TET H58 158 3.437 0.104 2.501 - 4TET H59 159 3.433 0.209 2.719 - 4TET H60 160 3.789 0.399 3.159 - 4TET H61 161 3.534 0.765 3.085 - 4TET H62 162 3.550 0.775 3.257 - 4TET H63 163 3.429 0.670 3.184 - 4TET H64 164 3.467 0.600 2.962 - 4TET H65 165 3.455 0.426 2.796 - 4TET H66 166 3.994 0.327 3.068 - 4TET H67 167 4.150 0.130 3.096 - 4TET H68 168 4.073 -0.101 3.011 - 4TET H69 169 3.700 0.068 2.903 - 4TET H70 170 3.913 -0.240 2.919 - 4TET H71 171 3.797 -0.061 2.709 - 4TET H72 172 3.718 -0.243 3.051 - 4TET H73 173 3.685 -0.302 2.882 - 4TET H74 174 3.636 -0.138 2.933 - 4TET H75 175 3.854 0.272 2.703 - 4TET H76 176 3.869 0.146 2.501 - 5CAP C89 177 4.224 1.797 2.228 - 5CAP O9 178 4.136 1.733 2.319 - 5CAP H77 179 4.294 1.723 2.188 - 5CAP H78 180 4.289 1.867 2.282 - 5CAP H79 181 4.175 1.854 2.149 - 6CAP C90 182 4.158 -0.324 2.492 - 6CAP C91 183 4.179 -0.252 2.634 - 6CAP C92 184 4.241 -0.114 2.620 - 6CAP C93 185 4.263 -0.335 2.734 - 6CAP O10 186 4.056 -0.244 2.709 - 6CAP C94 187 3.955 -0.165 2.670 - 6CAP O11 188 3.946 -0.110 2.561 - 6CAP H80 189 4.097 -0.260 2.428 - 6CAP H81 190 4.110 -0.420 2.515 - 6CAP H82 191 4.249 -0.354 2.439 - 6CAP H83 192 4.332 -0.133 2.562 - 6CAP H84 193 4.268 -0.072 2.718 - 6CAP H85 194 4.184 -0.041 2.563 - 6CAP H86 195 4.367 -0.315 2.711 - 6CAP H87 196 4.246 -0.294 2.835 - 6CAP H88 197 4.247 -0.443 2.727 - 4.31201 4.31201 4.31201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 249000.0 - 197 - 1TET C1 1 4.299 1.003 2.625 - 1TET O1 2 4.333 0.959 2.734 - 1TET C2 3 4.183 1.092 2.604 - 1TET C3 4 4.161 1.155 2.484 - 1TET C4 5 4.048 1.232 2.465 - 1TET C5 6 3.947 1.242 2.570 - 1TET C6 7 3.824 1.318 2.552 - 1TET C7 8 3.695 1.269 2.589 - 1TET C8 9 3.581 1.349 2.578 - 1TET C9 10 3.594 1.475 2.524 - 1TET O2 11 3.474 1.536 2.512 - 1TET C10 12 3.472 1.660 2.439 - 1TET C11 13 3.718 1.524 2.481 - 1TET C12 14 3.830 1.442 2.487 - 1TET C13 15 3.669 1.131 2.640 - 1TET C14 16 3.589 1.105 2.751 - 1TET C15 17 3.574 0.968 2.787 - 1TET C16 18 3.622 0.864 2.707 - 1TET C17 19 3.688 0.886 2.592 - 1TET C18 20 3.716 1.021 2.558 - 1TET C19 21 3.746 0.781 2.498 - 1TET N1 22 3.640 0.758 2.409 - 1TET C20 23 3.803 0.660 2.569 - 1TET C21 24 3.978 1.182 2.693 - 1TET C22 25 4.090 1.107 2.707 - 1TET H1 26 4.228 1.137 2.401 - 1TET H2 27 4.029 1.274 2.367 - 1TET H3 28 3.484 1.306 2.598 - 1TET H4 29 3.492 1.631 2.335 - 1TET H5 30 3.548 1.732 2.473 - 1TET H6 31 3.379 1.715 2.425 - 1TET H7 32 3.727 1.618 2.428 - 1TET H8 33 3.925 1.490 2.466 - 1TET H9 34 3.555 1.187 2.814 - 1TET H10 35 3.523 0.948 2.881 - 1TET H11 36 3.604 0.762 2.741 - 1TET H12 37 3.770 1.037 2.464 - 1TET H13 38 3.823 0.827 2.435 - 1TET H14 39 3.542 0.757 2.441 - 1TET H15 40 3.725 0.595 2.611 - 1TET H16 41 3.863 0.699 2.651 - 1TET H17 42 3.864 0.602 2.500 - 1TET H18 43 3.918 1.194 2.783 - 1TET H19 44 4.107 1.056 2.801 - 2TET C23 45 3.657 0.755 2.274 - 2TET O3 46 3.770 0.744 2.228 - 2TET C24 47 3.539 0.731 2.196 - 2TET C25 48 3.542 0.655 2.074 - 2TET C26 49 3.423 0.627 1.994 - 2TET C27 50 3.301 0.671 2.043 - 2TET C28 51 3.176 0.652 1.967 - 2TET C29 52 3.055 0.597 2.016 - 2TET C30 53 2.942 0.577 1.932 - 2TET C31 54 2.946 0.627 1.798 - 2TET O4 55 2.846 0.613 1.710 - 2TET C32 56 2.718 0.583 1.761 - 2TET C33 57 3.066 0.685 1.751 - 2TET C34 58 3.181 0.694 1.834 - 2TET C35 59 3.051 0.527 2.146 - 2TET C36 60 2.939 0.547 2.233 - 2TET C37 61 2.927 0.472 2.349 - 2TET C38 62 3.018 0.374 2.390 - 2TET C39 63 3.133 0.360 2.312 - 2TET C40 64 3.151 0.436 2.190 - 2TET C41 65 3.239 0.257 2.362 - 2TET N2 66 3.365 0.280 2.289 - 2TET C42 67 3.192 0.111 2.338 - 2TET C43 68 3.302 0.746 2.157 - 2TET C44 69 3.416 0.779 2.233 - 2TET H20 70 3.637 0.619 2.036 - 2TET H21 71 3.424 0.574 1.899 - 2TET H22 72 2.860 0.516 1.968 - 2TET H23 73 2.702 0.484 1.806 - 2TET H24 74 2.647 0.584 1.678 - 2TET H25 75 2.690 0.659 1.835 - 2TET H26 76 3.066 0.722 1.649 - 2TET H27 77 3.273 0.732 1.789 - 2TET H28 78 2.872 0.624 2.199 - 2TET H29 79 2.838 0.488 2.408 - 2TET H30 80 3.000 0.312 2.477 - 2TET H31 81 3.239 0.430 2.126 - 2TET H32 82 3.256 0.283 2.467 - 2TET H33 83 3.402 0.207 2.228 - 2TET H34 84 3.095 0.090 2.384 - 2TET H35 85 3.259 0.037 2.382 - 2TET H36 86 3.187 0.091 2.230 - 2TET H37 87 3.213 0.799 2.192 - 2TET H38 88 3.404 0.836 2.325 - 3TET C45 89 3.452 0.392 2.304 - 3TET O5 90 3.417 0.464 2.400 - 3TET C46 91 3.586 0.386 2.243 - 3TET C47 92 3.599 0.317 2.120 - 3TET C48 93 3.725 0.308 2.061 - 3TET C49 94 3.835 0.364 2.120 - 3TET C50 95 3.966 0.373 2.048 - 3TET C51 96 4.045 0.265 1.999 - 3TET C52 97 4.161 0.293 1.928 - 3TET C53 98 4.215 0.419 1.903 - 3TET O6 99 4.335 0.430 1.840 - 3TET C54 100 4.384 0.560 1.800 - 3TET C55 101 4.142 0.528 1.958 - 3TET C56 102 4.019 0.504 2.031 - 3TET C57 103 4.011 0.120 2.033 - 3TET C58 104 4.023 0.022 1.928 - 3TET C59 105 4.001 -0.109 1.953 - 3TET C60 106 3.969 -0.153 2.083 - 3TET C61 107 3.946 -0.058 2.186 - 3TET C62 108 3.973 0.081 2.160 - 3TET C63 109 3.905 -0.103 2.323 - 3TET N3 110 3.869 0.003 2.412 - 3TET C64 111 4.017 -0.184 2.393 - 3TET C65 112 3.822 0.431 2.249 - 3TET C66 113 3.698 0.441 2.304 - 3TET H39 114 3.515 0.275 2.064 - 3TET H40 115 3.738 0.244 1.974 - 3TET H41 116 4.219 0.209 1.892 - 3TET H42 117 4.418 0.614 1.888 - 3TET H43 118 4.308 0.626 1.756 - 3TET H44 119 4.473 0.549 1.736 - 3TET H45 120 4.176 0.629 1.939 - 3TET H46 121 3.951 0.582 2.063 - 3TET H47 122 4.051 0.060 1.831 - 3TET H48 123 4.014 -0.182 1.873 - 3TET H49 124 3.941 -0.255 2.107 - 3TET H50 125 3.972 0.156 2.239 - 3TET H51 126 3.823 -0.174 2.312 - 3TET H52 127 3.909 0.000 2.506 - 3TET H53 128 3.977 -0.250 2.472 - 3TET H54 129 4.085 -0.113 2.441 - 3TET H55 130 4.071 -0.248 2.321 - 3TET H56 131 3.903 0.480 2.300 - 3TET H57 132 3.692 0.490 2.400 - 4TET C67 133 3.738 0.048 2.422 - 4TET O7 134 3.657 0.005 2.344 - 4TET C68 135 3.700 0.147 2.524 - 4TET C69 136 3.567 0.170 2.550 - 4TET C70 137 3.535 0.269 2.643 - 4TET C71 138 3.628 0.337 2.722 - 4TET C72 139 3.592 0.431 2.826 - 4TET C73 140 3.651 0.440 2.955 - 4TET C74 141 3.596 0.529 3.048 - 4TET C75 142 3.481 0.605 3.022 - 4TET O8 143 3.439 0.693 3.121 - 4TET C76 144 3.303 0.737 3.116 - 4TET C77 145 3.432 0.588 2.895 - 4TET C78 146 3.482 0.504 2.798 - 4TET C79 147 3.762 0.361 3.001 - 4TET C80 148 3.880 0.429 3.043 - 4TET C81 149 3.995 0.357 3.084 - 4TET C82 150 3.984 0.217 3.079 - 4TET C83 151 3.872 0.146 3.037 - 4TET C84 152 3.761 0.221 3.000 - 4TET C85 153 3.874 -0.007 3.023 - 4TET N4 154 3.867 -0.034 2.880 - 4TET C86 155 3.755 -0.073 3.093 - 4TET C87 156 3.762 0.308 2.697 - 4TET C88 157 3.793 0.226 2.592 - 4TET H58 158 3.481 0.125 2.502 - 4TET H59 159 3.432 0.294 2.665 - 4TET H60 160 3.647 0.535 3.144 - 4TET H61 161 3.275 0.765 3.218 - 4TET H62 162 3.233 0.663 3.078 - 4TET H63 163 3.302 0.827 3.054 - 4TET H64 164 3.347 0.646 2.860 - 4TET H65 165 3.432 0.507 2.702 - 4TET H66 166 3.889 0.536 3.042 - 4TET H67 167 4.084 0.401 3.128 - 4TET H68 168 4.071 0.156 3.104 - 4TET H69 169 3.667 0.178 2.966 - 4TET H70 170 3.961 -0.054 3.069 - 4TET H71 171 3.779 -0.066 2.839 - 4TET H72 172 3.749 -0.022 3.190 - 4TET H73 173 3.762 -0.182 3.100 - 4TET H74 174 3.661 -0.052 3.041 - 4TET H75 175 3.834 0.364 2.754 - 4TET H76 176 3.900 0.213 2.573 - 5CAP C89 177 4.428 0.846 2.505 - 5CAP O9 178 4.357 0.967 2.512 - 5CAP H77 179 4.427 0.806 2.404 - 5CAP H78 180 4.383 0.766 2.565 - 5CAP H79 181 4.532 0.862 2.533 - 6CAP C90 182 4.207 0.136 2.671 - 6CAP C91 183 4.217 0.025 2.782 - 6CAP C92 184 4.325 0.059 2.881 - 6CAP C93 185 4.257 -0.108 2.717 - 6CAP O10 186 4.096 0.010 2.859 - 6CAP C94 187 3.981 -0.031 2.803 - 6CAP O11 188 3.964 -0.076 2.692 - 6CAP H80 189 4.300 0.155 2.615 - 6CAP H81 190 4.170 0.228 2.716 - 6CAP H82 191 4.133 0.103 2.598 - 6CAP H83 192 4.306 0.009 2.975 - 6CAP H84 193 4.319 0.164 2.911 - 6CAP H85 194 4.427 0.033 2.848 - 6CAP H86 195 4.254 -0.190 2.790 - 6CAP H87 196 4.192 -0.139 2.635 - 6CAP H88 197 4.360 -0.105 2.682 - 4.32858 4.32858 4.32858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 249400.0 - 197 - 1TET C1 1 4.080 1.506 2.246 - 1TET O1 2 4.082 1.430 2.148 - 1TET C2 3 4.010 1.458 2.362 - 1TET C3 4 3.940 1.337 2.367 - 1TET C4 5 3.885 1.285 2.480 - 1TET C5 6 3.902 1.350 2.602 - 1TET C6 7 3.833 1.294 2.722 - 1TET C7 8 3.834 1.155 2.754 - 1TET C8 9 3.760 1.116 2.863 - 1TET C9 10 3.678 1.203 2.932 - 1TET O2 11 3.588 1.171 3.027 - 1TET C10 12 3.593 1.040 3.084 - 1TET C11 13 3.672 1.338 2.899 - 1TET C12 14 3.749 1.384 2.794 - 1TET C13 15 3.917 1.054 2.683 - 1TET C14 16 4.052 1.065 2.669 - 1TET C15 17 4.131 0.956 2.623 - 1TET C16 18 4.069 0.840 2.580 - 1TET C17 19 3.932 0.820 2.594 - 1TET C18 20 3.857 0.930 2.635 - 1TET C19 21 3.868 0.694 2.548 - 1TET N1 22 3.753 0.713 2.460 - 1TET C20 23 3.831 0.623 2.678 - 1TET C21 24 3.970 1.474 2.600 - 1TET C22 25 4.020 1.528 2.482 - 1TET H1 26 3.933 1.277 2.277 - 1TET H2 27 3.844 1.185 2.477 - 1TET H3 28 3.751 1.008 2.875 - 1TET H4 29 3.689 1.019 3.130 - 1TET H5 30 3.564 0.960 3.015 - 1TET H6 31 3.520 1.038 3.165 - 1TET H7 32 3.615 1.411 2.955 - 1TET H8 33 3.746 1.488 2.761 - 1TET H9 34 4.098 1.161 2.689 - 1TET H10 35 4.239 0.968 2.613 - 1TET H11 36 4.129 0.760 2.536 - 1TET H12 37 3.749 0.924 2.626 - 1TET H13 38 3.939 0.636 2.488 - 1TET H14 39 3.657 0.694 2.488 - 1TET H15 40 3.920 0.608 2.739 - 1TET H16 41 3.789 0.524 2.654 - 1TET H17 42 3.759 0.686 2.730 - 1TET H18 43 3.989 1.533 2.690 - 1TET H19 44 4.066 1.626 2.488 - 2TET C23 45 3.760 0.710 2.320 - 2TET O3 46 3.869 0.697 2.261 - 2TET C24 47 3.632 0.722 2.252 - 2TET C25 48 3.628 0.670 2.125 - 2TET C26 49 3.510 0.674 2.046 - 2TET C27 50 3.392 0.731 2.104 - 2TET C28 51 3.272 0.733 2.027 - 2TET C29 52 3.146 0.682 2.069 - 2TET C30 53 3.031 0.692 1.984 - 2TET C31 54 3.040 0.769 1.866 - 2TET O4 55 2.919 0.794 1.801 - 2TET C32 56 2.917 0.881 1.686 - 2TET C33 57 3.171 0.821 1.824 - 2TET C34 58 3.281 0.805 1.906 - 2TET C35 59 3.130 0.610 2.199 - 2TET C36 60 3.027 0.643 2.285 - 2TET C37 61 3.005 0.563 2.399 - 2TET C38 62 3.089 0.459 2.436 - 2TET C39 63 3.203 0.428 2.365 - 2TET C40 64 3.219 0.507 2.245 - 2TET C41 65 3.306 0.323 2.403 - 2TET N2 66 3.424 0.338 2.318 - 2TET C42 67 3.251 0.177 2.386 - 2TET C43 68 3.395 0.782 2.234 - 2TET C44 69 3.518 0.782 2.306 - 2TET H20 70 3.711 0.625 2.071 - 2TET H21 71 3.510 0.627 1.948 - 2TET H22 72 2.934 0.657 2.018 - 2TET H23 73 2.986 0.839 1.612 - 2TET H24 74 2.950 0.980 1.718 - 2TET H25 75 2.817 0.887 1.642 - 2TET H26 76 3.179 0.879 1.732 - 2TET H27 77 3.374 0.851 1.872 - 2TET H28 78 2.958 0.720 2.252 - 2TET H29 79 2.917 0.583 2.459 - 2TET H30 80 3.067 0.404 2.528 - 2TET H31 81 3.303 0.489 2.179 - 2TET H32 82 3.330 0.340 2.508 - 2TET H33 83 3.424 0.282 2.233 - 2TET H34 84 3.312 0.102 2.437 - 2TET H35 85 3.245 0.160 2.278 - 2TET H36 86 3.154 0.184 2.434 - 2TET H37 87 3.307 0.836 2.270 - 2TET H38 88 3.519 0.812 2.410 - 3TET C45 89 3.545 0.393 2.356 - 3TET O5 90 3.548 0.467 2.459 - 3TET C46 91 3.664 0.366 2.272 - 3TET C47 92 3.793 0.399 2.316 - 3TET C48 93 3.899 0.375 2.231 - 3TET C49 94 3.884 0.315 2.105 - 3TET C50 95 4.001 0.283 2.020 - 3TET C51 96 4.019 0.158 1.959 - 3TET C52 97 4.123 0.145 1.864 - 3TET C53 98 4.201 0.248 1.830 - 3TET O6 99 4.298 0.222 1.734 - 3TET C54 100 4.318 0.326 1.630 - 3TET C55 101 4.186 0.377 1.884 - 3TET C56 102 4.083 0.394 1.978 - 3TET C57 103 3.947 0.042 2.003 - 3TET C58 104 3.882 -0.041 1.910 - 3TET C59 105 3.828 -0.163 1.945 - 3TET C60 106 3.834 -0.195 2.080 - 3TET C61 107 3.889 -0.117 2.182 - 3TET C62 108 3.949 0.004 2.138 - 3TET C63 109 3.879 -0.163 2.322 - 3TET N3 110 3.787 -0.074 2.390 - 3TET C64 111 4.012 -0.164 2.404 - 3TET C65 112 3.760 0.288 2.060 - 3TET C66 113 3.650 0.313 2.141 - 3TET H39 114 3.808 0.437 2.416 - 3TET H40 115 3.998 0.405 2.263 - 3TET H41 116 4.134 0.047 1.819 - 3TET H42 117 4.353 0.273 1.540 - 3TET H43 118 4.388 0.400 1.665 - 3TET H44 119 4.222 0.371 1.604 - 3TET H45 120 4.260 0.450 1.856 - 3TET H46 121 4.066 0.491 2.024 - 3TET H47 122 3.867 -0.006 1.808 - 3TET H48 123 3.781 -0.223 1.869 - 3TET H49 124 3.787 -0.290 2.107 - 3TET H50 125 3.998 0.068 2.210 - 3TET H51 126 3.840 -0.265 2.317 - 3TET H52 127 3.831 0.001 2.445 - 3TET H53 128 3.997 -0.208 2.502 - 3TET H54 129 4.053 -0.063 2.404 - 3TET H55 130 4.082 -0.221 2.343 - 3TET H56 131 3.740 0.236 1.967 - 3TET H57 132 3.547 0.303 2.104 - 4TET C67 133 3.661 -0.113 2.437 - 4TET O7 134 3.621 -0.221 2.399 - 4TET C68 135 3.585 -0.028 2.526 - 4TET C69 136 3.474 -0.080 2.594 - 4TET C70 137 3.405 -0.003 2.696 - 4TET C71 138 3.455 0.122 2.741 - 4TET C72 139 3.390 0.200 2.849 - 4TET C73 140 3.458 0.273 2.948 - 4TET C74 141 3.388 0.331 3.053 - 4TET C75 142 3.251 0.324 3.064 - 4TET O8 143 3.198 0.388 3.171 - 4TET C76 144 3.068 0.334 3.210 - 4TET C77 145 3.185 0.256 2.960 - 4TET C78 146 3.251 0.186 2.861 - 4TET C79 147 3.604 0.283 2.949 - 4TET C80 148 3.658 0.413 2.958 - 4TET C81 149 3.796 0.422 2.962 - 4TET C82 150 3.878 0.309 2.964 - 4TET C83 151 3.826 0.181 2.954 - 4TET C84 152 3.686 0.169 2.947 - 4TET C85 153 3.919 0.069 2.943 - 4TET N4 154 3.911 0.025 2.802 - 4TET C86 155 3.880 -0.055 3.027 - 4TET C87 156 3.560 0.176 2.664 - 4TET C88 157 3.625 0.103 2.561 - 4TET H58 158 3.440 -0.181 2.573 - 4TET H59 159 3.320 -0.049 2.745 - 4TET H60 160 3.449 0.387 3.122 - 4TET H61 161 2.983 0.369 3.152 - 4TET H62 162 3.065 0.373 3.312 - 4TET H63 163 3.058 0.224 3.210 - 4TET H64 164 3.076 0.247 2.964 - 4TET H65 165 3.197 0.125 2.790 - 4TET H66 166 3.609 0.510 2.963 - 4TET H67 167 3.839 0.521 2.965 - 4TET H68 168 3.985 0.323 2.960 - 4TET H69 169 3.646 0.069 2.931 - 4TET H70 170 4.019 0.095 2.976 - 4TET H71 171 3.827 -0.021 2.767 - 4TET H72 172 3.964 -0.125 3.030 - 4TET H73 173 3.786 -0.096 2.990 - 4TET H74 174 3.859 -0.016 3.126 - 4TET H75 175 3.596 0.277 2.680 - 4TET H76 176 3.713 0.147 2.515 - 5CAP C89 177 4.215 1.665 2.130 - 5CAP O9 178 4.132 1.630 2.243 - 5CAP H77 179 4.154 1.661 2.038 - 5CAP H78 180 4.298 1.595 2.120 - 5CAP H79 181 4.266 1.762 2.126 - 6CAP C90 182 4.111 0.358 2.595 - 6CAP C91 183 4.180 0.236 2.651 - 6CAP C92 184 4.300 0.284 2.737 - 6CAP C93 185 4.231 0.142 2.542 - 6CAP O10 186 4.096 0.160 2.745 - 6CAP C94 187 3.984 0.093 2.705 - 6CAP O11 188 3.942 0.079 2.593 - 6CAP H80 189 4.041 0.332 2.514 - 6CAP H81 190 4.174 0.437 2.555 - 6CAP H82 191 4.059 0.411 2.674 - 6CAP H83 192 4.380 0.334 2.682 - 6CAP H84 193 4.341 0.196 2.789 - 6CAP H85 194 4.268 0.364 2.804 - 6CAP H86 195 4.307 0.200 2.487 - 6CAP H87 196 4.272 0.054 2.593 - 6CAP H88 197 4.151 0.114 2.475 - 4.32898 4.32898 4.32898 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250000.0 - 197 - 1TET C1 1 3.733 1.655 2.251 - 1TET O1 2 3.713 1.583 2.151 - 1TET C2 3 3.722 1.576 2.378 - 1TET C3 4 3.667 1.445 2.374 - 1TET C4 5 3.661 1.367 2.494 - 1TET C5 6 3.696 1.429 2.614 - 1TET C6 7 3.687 1.350 2.740 - 1TET C7 8 3.728 1.213 2.749 - 1TET C8 9 3.687 1.133 2.856 - 1TET C9 10 3.608 1.183 2.959 - 1TET O2 11 3.568 1.111 3.074 - 1TET C10 12 3.554 0.966 3.056 - 1TET C11 13 3.578 1.320 2.961 - 1TET C12 14 3.617 1.401 2.855 - 1TET C13 15 3.809 1.141 2.650 - 1TET C14 16 3.918 1.203 2.586 - 1TET C15 17 3.997 1.133 2.493 - 1TET C16 18 3.979 0.994 2.464 - 1TET C17 19 3.870 0.934 2.527 - 1TET C18 20 3.788 1.004 2.618 - 1TET C19 21 3.848 0.786 2.503 - 1TET N1 22 3.724 0.760 2.427 - 1TET C20 23 3.850 0.705 2.631 - 1TET C21 24 3.746 1.557 2.618 - 1TET C22 25 3.757 1.637 2.499 - 1TET H1 26 3.644 1.403 2.276 - 1TET H2 27 3.628 1.264 2.492 - 1TET H3 28 3.721 1.030 2.859 - 1TET H4 29 3.492 0.950 2.967 - 1TET H5 30 3.504 0.922 3.142 - 1TET H6 31 3.655 0.923 3.046 - 1TET H7 32 3.511 1.361 3.034 - 1TET H8 33 3.575 1.501 2.859 - 1TET H9 34 3.938 1.308 2.603 - 1TET H10 35 4.076 1.197 2.456 - 1TET H11 36 4.042 0.938 2.396 - 1TET H12 37 3.698 0.962 2.659 - 1TET H13 38 3.928 0.751 2.436 - 1TET H14 39 3.638 0.745 2.478 - 1TET H15 40 3.829 0.597 2.626 - 1TET H16 41 3.781 0.752 2.703 - 1TET H17 42 3.949 0.713 2.676 - 1TET H18 43 3.768 1.593 2.717 - 1TET H19 44 3.803 1.735 2.494 - 2TET C23 45 3.721 0.765 2.288 - 2TET O3 46 3.822 0.784 2.227 - 2TET C24 47 3.593 0.755 2.222 - 2TET C25 48 3.475 0.799 2.292 - 2TET C26 49 3.355 0.802 2.225 - 2TET C27 50 3.350 0.765 2.090 - 2TET C28 51 3.217 0.766 2.014 - 2TET C29 52 3.100 0.706 2.053 - 2TET C30 53 2.981 0.716 1.978 - 2TET C31 54 2.982 0.778 1.854 - 2TET O4 55 2.859 0.800 1.795 - 2TET C32 56 2.850 0.750 1.663 - 2TET C33 57 3.103 0.839 1.811 - 2TET C34 58 3.222 0.833 1.889 - 2TET C35 59 3.085 0.636 2.183 - 2TET C36 60 2.981 0.665 2.269 - 2TET C37 61 2.957 0.592 2.383 - 2TET C38 62 3.038 0.483 2.416 - 2TET C39 63 3.151 0.452 2.338 - 2TET C40 64 3.173 0.529 2.227 - 2TET C41 65 3.238 0.342 2.382 - 2TET N2 66 3.366 0.338 2.314 - 2TET C42 67 3.179 0.205 2.353 - 2TET C43 68 3.463 0.732 2.018 - 2TET C44 69 3.585 0.726 2.087 - 2TET H20 70 3.486 0.840 2.391 - 2TET H21 71 3.265 0.842 2.273 - 2TET H22 72 2.886 0.678 2.014 - 2TET H23 73 2.915 0.807 1.595 - 2TET H24 74 2.751 0.757 1.619 - 2TET H25 75 2.878 0.644 1.661 - 2TET H26 76 3.105 0.896 1.719 - 2TET H27 77 3.311 0.885 1.855 - 2TET H28 78 2.913 0.747 2.247 - 2TET H29 79 2.875 0.621 2.448 - 2TET H30 80 3.018 0.431 2.509 - 2TET H31 81 3.261 0.502 2.170 - 2TET H32 82 3.240 0.351 2.492 - 2TET H33 83 3.367 0.280 2.230 - 2TET H34 84 3.250 0.128 2.388 - 2TET H35 85 3.164 0.197 2.245 - 2TET H36 86 3.085 0.188 2.407 - 2TET H37 87 3.455 0.714 1.911 - 2TET H38 88 3.679 0.708 2.037 - 3TET C45 89 3.480 0.405 2.351 - 3TET O5 90 3.472 0.475 2.449 - 3TET C46 91 3.607 0.394 2.279 - 3TET C47 92 3.718 0.451 2.335 - 3TET C48 93 3.846 0.430 2.275 - 3TET C49 94 3.857 0.349 2.153 - 3TET C50 95 3.994 0.341 2.096 - 3TET C51 96 4.041 0.225 2.027 - 3TET C52 97 4.167 0.226 1.972 - 3TET C53 98 4.251 0.339 1.974 - 3TET O6 99 4.381 0.341 1.933 - 3TET C54 100 4.409 0.237 1.833 - 3TET C55 101 4.209 0.453 2.039 - 3TET C56 102 4.085 0.455 2.101 - 3TET C57 103 3.976 0.094 2.021 - 3TET C58 104 3.956 0.034 1.896 - 3TET C59 105 3.887 -0.088 1.882 - 3TET C60 106 3.843 -0.149 2.005 - 3TET C61 107 3.865 -0.092 2.133 - 3TET C62 108 3.934 0.028 2.140 - 3TET C63 109 3.811 -0.160 2.257 - 3TET N3 110 3.786 -0.061 2.363 - 3TET C64 111 3.907 -0.268 2.301 - 3TET C65 112 3.740 0.300 2.095 - 3TET C66 113 3.620 0.322 2.160 - 3TET H39 114 3.716 0.504 2.431 - 3TET H40 115 3.932 0.480 2.318 - 3TET H41 116 4.196 0.135 1.921 - 3TET H42 117 4.332 0.245 1.756 - 3TET H43 118 4.408 0.139 1.882 - 3TET H44 119 4.508 0.263 1.795 - 3TET H45 120 4.279 0.537 2.043 - 3TET H46 121 4.058 0.548 2.150 - 3TET H47 122 4.001 0.079 1.807 - 3TET H48 123 3.873 -0.134 1.784 - 3TET H49 124 3.796 -0.247 1.994 - 3TET H50 125 3.963 0.075 2.233 - 3TET H51 126 3.713 -0.202 2.233 - 3TET H52 127 3.859 -0.045 2.433 - 3TET H53 128 3.879 -0.312 2.396 - 3TET H54 129 4.010 -0.233 2.295 - 3TET H55 130 3.902 -0.353 2.231 - 3TET H56 131 3.744 0.242 2.005 - 3TET H57 132 3.525 0.298 2.115 - 4TET C67 133 3.682 0.025 2.378 - 4TET O7 134 3.584 0.010 2.311 - 4TET C68 135 3.678 0.122 2.497 - 4TET C69 136 3.555 0.159 2.552 - 4TET C70 137 3.548 0.251 2.662 - 4TET C71 138 3.669 0.297 2.726 - 4TET C72 139 3.663 0.375 2.856 - 4TET C73 140 3.753 0.348 2.966 - 4TET C74 141 3.741 0.439 3.077 - 4TET C75 142 3.663 0.553 3.076 - 4TET O8 143 3.666 0.639 3.187 - 4TET C76 144 3.790 0.652 3.262 - 4TET C77 145 3.581 0.576 2.972 - 4TET C78 146 3.578 0.487 2.863 - 4TET C79 147 3.844 0.229 2.982 - 4TET C80 148 3.975 0.247 3.019 - 4TET C81 149 4.067 0.145 3.019 - 4TET C82 150 4.029 0.016 2.988 - 4TET C83 151 3.891 -0.012 2.962 - 4TET C84 152 3.798 0.098 2.949 - 4TET C85 153 3.860 -0.150 2.914 - 4TET N4 154 3.859 -0.142 2.769 - 4TET C86 155 3.726 -0.190 2.955 - 4TET C87 156 3.787 0.257 2.670 - 4TET C88 157 3.789 0.178 2.560 - 4TET H58 158 3.462 0.136 2.501 - 4TET H59 159 3.450 0.284 2.694 - 4TET H60 160 3.814 0.423 3.156 - 4TET H61 161 3.799 0.566 3.330 - 4TET H62 162 3.792 0.749 3.312 - 4TET H63 163 3.878 0.643 3.197 - 4TET H64 164 3.516 0.662 2.977 - 4TET H65 165 3.507 0.493 2.780 - 4TET H66 166 3.992 0.348 3.055 - 4TET H67 167 4.167 0.167 3.053 - 4TET H68 168 4.099 -0.066 2.983 - 4TET H69 169 3.702 0.075 2.903 - 4TET H70 170 3.933 -0.227 2.941 - 4TET H71 171 3.793 -0.080 2.720 - 4TET H72 172 3.712 -0.182 3.063 - 4TET H73 173 3.707 -0.295 2.929 - 4TET H74 174 3.644 -0.133 2.912 - 4TET H75 175 3.882 0.285 2.716 - 4TET H76 176 3.882 0.166 2.506 - 5CAP C89 177 3.803 1.833 2.121 - 5CAP O9 178 3.774 1.782 2.252 - 5CAP H77 179 3.720 1.837 2.050 - 5CAP H78 180 3.876 1.769 2.072 - 5CAP H79 181 3.854 1.930 2.127 - 6CAP C90 182 4.213 -0.319 2.552 - 6CAP C91 183 4.214 -0.234 2.675 - 6CAP C92 184 4.262 -0.095 2.632 - 6CAP C93 185 4.306 -0.288 2.779 - 6CAP O10 186 4.084 -0.227 2.747 - 6CAP C94 187 3.968 -0.174 2.692 - 6CAP O11 188 3.950 -0.142 2.577 - 6CAP H80 189 4.160 -0.271 2.470 - 6CAP H81 190 4.157 -0.411 2.574 - 6CAP H82 191 4.314 -0.348 2.524 - 6CAP H83 192 4.187 -0.046 2.569 - 6CAP H84 193 4.360 -0.107 2.585 - 6CAP H85 194 4.265 -0.038 2.725 - 6CAP H86 195 4.296 -0.396 2.789 - 6CAP H87 196 4.411 -0.273 2.752 - 6CAP H88 197 4.285 -0.239 2.874 - 4.33761 4.33761 4.33761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250200.0 - 197 - 1TET C1 1 3.953 1.641 2.379 - 1TET O1 2 3.933 1.627 2.256 - 1TET C2 3 3.894 1.540 2.470 - 1TET C3 4 3.862 1.410 2.425 - 1TET C4 5 3.798 1.319 2.520 - 1TET C5 6 3.756 1.367 2.651 - 1TET C6 7 3.680 1.282 2.742 - 1TET C7 8 3.715 1.142 2.765 - 1TET C8 9 3.625 1.067 2.842 - 1TET C9 10 3.506 1.121 2.902 - 1TET O2 11 3.434 1.034 2.979 - 1TET C10 12 3.299 1.072 3.023 - 1TET C11 13 3.481 1.253 2.875 - 1TET C12 14 3.560 1.332 2.787 - 1TET C13 15 3.838 1.072 2.719 - 1TET C14 16 3.959 1.138 2.740 - 1TET C15 17 4.079 1.085 2.689 - 1TET C16 18 4.081 0.966 2.619 - 1TET C17 19 3.962 0.900 2.595 - 1TET C18 20 3.840 0.947 2.657 - 1TET C19 21 3.961 0.771 2.524 - 1TET N1 22 3.848 0.772 2.431 - 1TET C20 23 3.950 0.650 2.616 - 1TET C21 24 3.795 1.498 2.692 - 1TET C22 25 3.861 1.577 2.602 - 1TET H1 26 3.891 1.372 2.328 - 1TET H2 27 3.784 1.215 2.492 - 1TET H3 28 3.642 0.961 2.857 - 1TET H4 29 3.262 0.989 3.083 - 1TET H5 30 3.235 1.090 2.935 - 1TET H6 31 3.300 1.164 3.082 - 1TET H7 32 3.393 1.299 2.918 - 1TET H8 33 3.529 1.436 2.773 - 1TET H9 34 3.961 1.226 2.800 - 1TET H10 35 4.172 1.140 2.706 - 1TET H11 36 4.177 0.928 2.587 - 1TET H12 37 3.747 0.894 2.636 - 1TET H13 38 4.054 0.766 2.465 - 1TET H14 39 3.755 0.755 2.470 - 1TET H15 40 4.020 0.658 2.700 - 1TET H16 41 3.969 0.552 2.571 - 1TET H17 42 3.854 0.647 2.668 - 1TET H18 43 3.773 1.546 2.788 - 1TET H19 44 3.872 1.680 2.636 - 2TET C23 45 3.856 0.743 2.294 - 2TET O3 46 3.966 0.713 2.243 - 2TET C24 47 3.731 0.743 2.214 - 2TET C25 48 3.718 0.653 2.106 - 2TET C26 49 3.602 0.636 2.030 - 2TET C27 50 3.492 0.722 2.059 - 2TET C28 51 3.373 0.718 1.980 - 2TET C29 52 3.243 0.709 2.038 - 2TET C30 53 3.129 0.712 1.958 - 2TET C31 54 3.145 0.737 1.815 - 2TET O4 55 3.040 0.738 1.724 - 2TET C32 56 2.905 0.698 1.757 - 2TET C33 57 3.271 0.751 1.763 - 2TET C34 58 3.381 0.743 1.842 - 2TET C35 59 3.222 0.678 2.179 - 2TET C36 60 3.148 0.770 2.254 - 2TET C37 61 3.108 0.737 2.388 - 2TET C38 62 3.161 0.614 2.440 - 2TET C39 63 3.231 0.518 2.363 - 2TET C40 64 3.266 0.554 2.231 - 2TET C41 65 3.276 0.390 2.426 - 2TET N2 66 3.400 0.335 2.361 - 2TET C42 67 3.167 0.292 2.399 - 2TET C43 68 3.507 0.814 2.163 - 2TET C44 69 3.621 0.827 2.242 - 2TET H20 70 3.790 0.574 2.085 - 2TET H21 71 3.593 0.559 1.953 - 2TET H22 72 3.037 0.676 2.000 - 2TET H23 73 2.871 0.770 1.833 - 2TET H24 74 2.906 0.597 1.799 - 2TET H25 75 2.838 0.700 1.670 - 2TET H26 76 3.279 0.778 1.658 - 2TET H27 77 3.478 0.754 1.797 - 2TET H28 78 3.106 0.861 2.214 - 2TET H29 79 3.053 0.807 2.450 - 2TET H30 80 3.147 0.590 2.545 - 2TET H31 81 3.332 0.494 2.169 - 2TET H32 82 3.287 0.402 2.534 - 2TET H33 83 3.387 0.300 2.266 - 2TET H34 84 3.146 0.277 2.292 - 2TET H35 85 3.076 0.321 2.450 - 2TET H36 86 3.199 0.194 2.437 - 2TET H37 87 3.421 0.876 2.186 - 2TET H38 88 3.619 0.906 2.316 - 3TET C45 89 3.521 0.381 2.394 - 3TET O5 90 3.525 0.437 2.503 - 3TET C46 91 3.635 0.361 2.310 - 3TET C47 92 3.766 0.403 2.349 - 3TET C48 93 3.882 0.377 2.271 - 3TET C49 94 3.870 0.313 2.145 - 3TET C50 95 3.995 0.291 2.067 - 3TET C51 96 4.021 0.165 1.999 - 3TET C52 97 4.142 0.153 1.928 - 3TET C53 98 4.238 0.251 1.922 - 3TET O6 99 4.363 0.240 1.858 - 3TET C54 100 4.396 0.117 1.789 - 3TET C55 101 4.214 0.374 1.985 - 3TET C56 102 4.091 0.392 2.060 - 3TET C57 103 3.936 0.045 2.003 - 3TET C58 104 3.901 -0.010 1.880 - 3TET C59 105 3.813 -0.124 1.871 - 3TET C60 106 3.767 -0.184 1.991 - 3TET C61 107 3.794 -0.125 2.114 - 3TET C62 108 3.876 -0.008 2.117 - 3TET C63 109 3.754 -0.195 2.238 - 3TET N3 110 3.710 -0.107 2.347 - 3TET C64 111 3.861 -0.284 2.292 - 3TET C65 112 3.737 0.276 2.106 - 3TET C66 113 3.623 0.294 2.182 - 3TET H39 114 3.774 0.456 2.443 - 3TET H40 115 3.978 0.418 2.302 - 3TET H41 116 4.161 0.059 1.879 - 3TET H42 117 4.505 0.122 1.777 - 3TET H43 118 4.357 0.121 1.687 - 3TET H44 119 4.372 0.025 1.842 - 3TET H45 120 4.282 0.457 1.986 - 3TET H46 121 4.080 0.489 2.108 - 3TET H47 122 3.933 0.028 1.783 - 3TET H48 123 3.793 -0.156 1.770 - 3TET H49 124 3.708 -0.274 1.984 - 3TET H50 125 3.910 0.029 2.214 - 3TET H51 126 3.668 -0.258 2.213 - 3TET H52 127 3.783 -0.051 2.392 - 3TET H53 128 3.895 -0.342 2.207 - 3TET H54 129 3.829 -0.365 2.360 - 3TET H55 130 3.942 -0.218 2.325 - 3TET H56 131 3.721 0.238 2.005 - 3TET H57 132 3.527 0.260 2.146 - 4TET C67 133 3.591 -0.107 2.414 - 4TET O7 134 3.507 -0.184 2.374 - 4TET C68 135 3.559 -0.012 2.520 - 4TET C69 136 3.438 -0.027 2.596 - 4TET C70 137 3.408 0.060 2.698 - 4TET C71 138 3.490 0.171 2.732 - 4TET C72 139 3.457 0.257 2.850 - 4TET C73 140 3.560 0.316 2.933 - 4TET C74 141 3.527 0.407 3.040 - 4TET C75 142 3.393 0.433 3.058 - 4TET O8 143 3.340 0.508 3.163 - 4TET C76 144 3.426 0.594 3.234 - 4TET C77 145 3.293 0.371 2.986 - 4TET C78 146 3.322 0.287 2.881 - 4TET C79 147 3.704 0.284 2.930 - 4TET C80 148 3.803 0.379 2.926 - 4TET C81 149 3.939 0.352 2.912 - 4TET C82 150 3.980 0.222 2.908 - 4TET C83 151 3.886 0.118 2.920 - 4TET C84 152 3.752 0.150 2.929 - 4TET C85 153 3.936 -0.024 2.913 - 4TET N4 154 3.897 -0.075 2.783 - 4TET C86 155 3.877 -0.118 3.023 - 4TET C87 156 3.604 0.185 2.652 - 4TET C88 157 3.638 0.098 2.549 - 4TET H58 158 3.373 -0.112 2.577 - 4TET H59 159 3.321 0.034 2.757 - 4TET H60 160 3.603 0.458 3.098 - 4TET H61 161 3.364 0.639 3.313 - 4TET H62 162 3.456 0.668 3.159 - 4TET H63 163 3.518 0.551 3.276 - 4TET H64 164 3.188 0.389 3.005 - 4TET H65 165 3.245 0.245 2.819 - 4TET H66 166 3.770 0.481 2.938 - 4TET H67 167 4.008 0.436 2.899 - 4TET H68 168 4.088 0.204 2.897 - 4TET H69 169 3.676 0.072 2.932 - 4TET H70 170 4.044 -0.023 2.930 - 4TET H71 171 3.797 -0.095 2.774 - 4TET H72 172 3.767 -0.116 3.027 - 4TET H73 173 3.910 -0.069 3.115 - 4TET H74 174 3.915 -0.220 3.016 - 4TET H75 175 3.669 0.271 2.658 - 4TET H76 176 3.729 0.128 2.498 - 5CAP C89 177 4.108 1.810 2.334 - 5CAP O9 178 4.031 1.744 2.429 - 5CAP H77 179 4.175 1.732 2.298 - 5CAP H78 180 4.170 1.889 2.379 - 5CAP H79 181 4.045 1.847 2.253 - 6CAP C90 182 4.078 0.164 2.482 - 6CAP C91 183 4.154 0.059 2.561 - 6CAP C92 184 4.292 0.123 2.609 - 6CAP C93 185 4.186 -0.055 2.466 - 6CAP O10 186 4.082 0.021 2.680 - 6CAP C94 187 3.962 -0.046 2.667 - 6CAP O11 188 3.911 -0.088 2.564 - 6CAP H80 189 3.986 0.124 2.438 - 6CAP H81 190 4.132 0.195 2.393 - 6CAP H82 191 4.060 0.252 2.544 - 6CAP H83 192 4.347 0.043 2.659 - 6CAP H84 193 4.271 0.202 2.681 - 6CAP H85 194 4.350 0.163 2.526 - 6CAP H86 195 4.224 -0.141 2.524 - 6CAP H87 196 4.102 -0.076 2.399 - 6CAP H88 197 4.268 -0.023 2.402 - 4.32504 4.32504 4.32504 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250800.0 - 197 - 1TET C1 1 4.103 1.534 2.334 - 1TET O1 2 4.165 1.452 2.263 - 1TET C2 3 3.984 1.490 2.402 - 1TET C3 4 3.936 1.358 2.381 - 1TET C4 5 3.827 1.305 2.455 - 1TET C5 6 3.756 1.392 2.548 - 1TET C6 7 3.637 1.341 2.629 - 1TET C7 8 3.632 1.213 2.683 - 1TET C8 9 3.512 1.181 2.754 - 1TET C9 10 3.401 1.269 2.760 - 1TET O2 11 3.279 1.238 2.816 - 1TET C10 12 3.183 1.175 2.728 - 1TET C11 13 3.415 1.399 2.708 - 1TET C12 14 3.529 1.429 2.638 - 1TET C13 15 3.743 1.117 2.686 - 1TET C14 16 3.874 1.152 2.733 - 1TET C15 17 3.977 1.057 2.732 - 1TET C16 18 3.952 0.928 2.681 - 1TET C17 19 3.825 0.893 2.638 - 1TET C18 20 3.725 0.986 2.643 - 1TET C19 21 3.802 0.748 2.595 - 1TET N1 22 3.710 0.735 2.482 - 1TET C20 23 3.736 0.666 2.706 - 1TET C21 24 3.801 1.525 2.564 - 1TET C22 25 3.914 1.573 2.496 - 1TET H1 26 3.981 1.283 2.317 - 1TET H2 27 3.804 1.201 2.434 - 1TET H3 28 3.499 1.084 2.799 - 1TET H4 29 3.084 1.174 2.772 - 1TET H5 30 3.214 1.072 2.710 - 1TET H6 31 3.182 1.229 2.632 - 1TET H7 32 3.334 1.471 2.706 - 1TET H8 33 3.525 1.531 2.598 - 1TET H9 34 3.894 1.251 2.774 - 1TET H10 35 4.075 1.075 2.775 - 1TET H11 36 4.037 0.862 2.663 - 1TET H12 37 3.626 0.954 2.608 - 1TET H13 38 3.896 0.700 2.569 - 1TET H14 39 3.613 0.712 2.503 - 1TET H15 40 3.712 0.568 2.668 - 1TET H16 41 3.647 0.723 2.736 - 1TET H17 42 3.799 0.660 2.796 - 1TET H18 43 3.758 1.591 2.638 - 1TET H19 44 3.947 1.673 2.520 - 2TET C23 45 3.740 0.741 2.348 - 2TET O3 46 3.853 0.754 2.298 - 2TET C24 47 3.629 0.739 2.257 - 2TET C25 48 3.502 0.785 2.298 - 2TET C26 49 3.388 0.788 2.214 - 2TET C27 50 3.403 0.728 2.089 - 2TET C28 51 3.288 0.736 1.997 - 2TET C29 52 3.152 0.699 2.027 - 2TET C30 53 3.055 0.720 1.933 - 2TET C31 54 3.081 0.772 1.805 - 2TET O4 55 2.985 0.795 1.707 - 2TET C32 56 2.866 0.724 1.718 - 2TET C33 57 3.209 0.815 1.778 - 2TET C34 58 3.311 0.800 1.873 - 2TET C35 59 3.122 0.628 2.156 - 2TET C36 60 3.009 0.657 2.227 - 2TET C37 61 2.972 0.577 2.332 - 2TET C38 62 3.050 0.471 2.375 - 2TET C39 63 3.175 0.445 2.312 - 2TET C40 64 3.207 0.531 2.209 - 2TET C41 65 3.255 0.321 2.354 - 2TET N2 66 3.390 0.324 2.303 - 2TET C42 67 3.190 0.190 2.308 - 2TET C43 68 3.530 0.681 2.043 - 2TET C44 69 3.645 0.689 2.127 - 2TET H20 70 3.488 0.838 2.392 - 2TET H21 71 3.293 0.828 2.251 - 2TET H22 72 2.952 0.695 1.952 - 2TET H23 73 2.883 0.616 1.728 - 2TET H24 74 2.813 0.743 1.624 - 2TET H25 75 2.800 0.748 1.802 - 2TET H26 76 3.235 0.862 1.683 - 2TET H27 77 3.409 0.840 1.851 - 2TET H28 78 2.949 0.744 2.202 - 2TET H29 79 2.882 0.592 2.389 - 2TET H30 80 3.017 0.426 2.468 - 2TET H31 81 3.299 0.503 2.158 - 2TET H32 82 3.265 0.321 2.463 - 2TET H33 83 3.415 0.256 2.232 - 2TET H34 84 3.255 0.106 2.336 - 2TET H35 85 3.182 0.199 2.199 - 2TET H36 86 3.092 0.179 2.354 - 2TET H37 87 3.538 0.646 1.941 - 2TET H38 88 3.738 0.655 2.084 - 3TET C45 89 3.496 0.409 2.348 - 3TET O5 90 3.471 0.482 2.444 - 3TET C46 91 3.625 0.396 2.290 - 3TET C47 92 3.741 0.422 2.365 - 3TET C48 93 3.868 0.410 2.308 - 3TET C49 94 3.881 0.373 2.171 - 3TET C50 95 4.015 0.379 2.112 - 3TET C51 96 4.065 0.271 2.050 - 3TET C52 97 4.195 0.281 1.993 - 3TET C53 98 4.275 0.393 2.012 - 3TET O6 99 4.399 0.409 1.954 - 3TET C54 100 4.439 0.327 1.847 - 3TET C55 101 4.215 0.502 2.072 - 3TET C56 102 4.086 0.499 2.124 - 3TET C57 103 3.986 0.150 2.023 - 3TET C58 104 3.952 0.101 1.894 - 3TET C59 105 3.879 -0.017 1.884 - 3TET C60 106 3.829 -0.086 1.994 - 3TET C61 107 3.861 -0.042 2.123 - 3TET C62 108 3.939 0.078 2.131 - 3TET C63 109 3.812 -0.120 2.247 - 3TET N3 110 3.790 -0.035 2.358 - 3TET C64 111 3.916 -0.221 2.273 - 3TET C65 112 3.766 0.336 2.103 - 3TET C66 113 3.637 0.352 2.158 - 3TET H39 114 3.733 0.438 2.472 - 3TET H40 115 3.956 0.430 2.368 - 3TET H41 116 4.227 0.189 1.942 - 3TET H42 117 4.474 0.228 1.877 - 3TET H43 118 4.524 0.378 1.800 - 3TET H44 119 4.361 0.321 1.770 - 3TET H45 120 4.274 0.592 2.085 - 3TET H46 121 4.038 0.586 2.169 - 3TET H47 122 3.987 0.152 1.805 - 3TET H48 123 3.855 -0.054 1.785 - 3TET H49 124 3.763 -0.172 1.982 - 3TET H50 125 3.975 0.100 2.231 - 3TET H51 126 3.724 -0.175 2.212 - 3TET H52 127 3.853 -0.051 2.437 - 3TET H53 128 4.007 -0.172 2.311 - 3TET H54 129 3.936 -0.277 2.181 - 3TET H55 130 3.887 -0.286 2.356 - 3TET H56 131 3.772 0.303 2.000 - 3TET H57 132 3.552 0.328 2.095 - 4TET C67 133 3.677 0.035 2.379 - 4TET O7 134 3.587 0.053 2.295 - 4TET C68 135 3.656 0.112 2.501 - 4TET C69 136 3.531 0.142 2.560 - 4TET C70 137 3.521 0.215 2.679 - 4TET C71 138 3.629 0.263 2.745 - 4TET C72 139 3.614 0.344 2.868 - 4TET C73 140 3.694 0.343 2.989 - 4TET C74 141 3.667 0.442 3.087 - 4TET C75 142 3.570 0.543 3.075 - 4TET O8 143 3.560 0.634 3.180 - 4TET C76 144 3.465 0.737 3.176 - 4TET C77 145 3.495 0.546 2.960 - 4TET C78 146 3.517 0.447 2.856 - 4TET C79 147 3.800 0.240 3.015 - 4TET C80 148 3.909 0.279 3.093 - 4TET C81 149 4.018 0.191 3.113 - 4TET C82 150 4.013 0.064 3.069 - 4TET C83 151 3.898 0.014 2.996 - 4TET C84 152 3.794 0.106 2.970 - 4TET C85 153 3.884 -0.129 2.938 - 4TET N4 154 3.871 -0.126 2.795 - 4TET C86 155 3.759 -0.196 2.990 - 4TET C87 156 3.755 0.224 2.698 - 4TET C88 157 3.769 0.147 2.575 - 4TET H58 158 3.445 0.102 2.508 - 4TET H59 159 3.421 0.227 2.718 - 4TET H60 160 3.707 0.428 3.187 - 4TET H61 161 3.455 0.780 3.076 - 4TET H62 162 3.491 0.824 3.237 - 4TET H63 163 3.369 0.696 3.209 - 4TET H64 164 3.413 0.617 2.947 - 4TET H65 165 3.448 0.447 2.772 - 4TET H66 166 3.915 0.384 3.120 - 4TET H67 167 4.102 0.232 3.167 - 4TET H68 168 4.099 -0.002 3.083 - 4TET H69 169 3.701 0.078 2.922 - 4TET H70 170 3.972 -0.185 2.969 - 4TET H71 171 3.792 -0.076 2.754 - 4TET H72 172 3.763 -0.199 3.099 - 4TET H73 173 3.753 -0.298 2.949 - 4TET H74 174 3.666 -0.144 2.967 - 4TET H75 175 3.846 0.257 2.745 - 4TET H76 176 3.869 0.134 2.538 - 5CAP C89 177 4.262 1.704 2.274 - 5CAP O9 178 4.150 1.658 2.356 - 5CAP H77 179 4.239 1.713 2.168 - 5CAP H78 180 4.344 1.631 2.271 - 5CAP H79 181 4.309 1.799 2.303 - 6CAP C90 182 4.147 -0.364 2.580 - 6CAP C91 183 4.197 -0.254 2.672 - 6CAP C92 184 4.250 -0.137 2.586 - 6CAP C93 185 4.314 -0.297 2.773 - 6CAP O10 186 4.089 -0.216 2.758 - 6CAP C94 187 3.976 -0.150 2.711 - 6CAP O11 188 3.948 -0.129 2.594 - 6CAP H80 189 4.095 -0.448 2.625 - 6CAP H81 190 4.233 -0.410 2.529 - 6CAP H82 191 4.088 -0.317 2.501 - 6CAP H83 192 4.336 -0.176 2.530 - 6CAP H84 193 4.283 -0.047 2.637 - 6CAP H85 194 4.174 -0.114 2.510 - 6CAP H86 195 4.402 -0.324 2.714 - 6CAP H87 196 4.340 -0.215 2.839 - 6CAP H88 197 4.280 -0.383 2.832 - 4.33110 4.33110 4.33110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252600.0 - 197 - 1TET C1 1 4.243 1.483 2.369 - 1TET O1 2 4.294 1.393 2.303 - 1TET C2 3 4.121 1.446 2.437 - 1TET C3 4 4.053 1.326 2.416 - 1TET C4 5 3.952 1.281 2.500 - 1TET C5 6 3.906 1.354 2.611 - 1TET C6 7 3.795 1.300 2.696 - 1TET C7 8 3.777 1.164 2.734 - 1TET C8 9 3.661 1.124 2.801 - 1TET C9 10 3.554 1.213 2.813 - 1TET O2 11 3.441 1.164 2.866 - 1TET C10 12 3.314 1.219 2.814 - 1TET C11 13 3.578 1.346 2.782 - 1TET C12 14 3.698 1.395 2.726 - 1TET C13 15 3.875 1.055 2.712 - 1TET C14 16 4.012 1.075 2.749 - 1TET C15 17 4.099 0.973 2.733 - 1TET C16 18 4.059 0.848 2.681 - 1TET C17 19 3.925 0.825 2.648 - 1TET C18 20 3.840 0.928 2.662 - 1TET C19 21 3.880 0.695 2.583 - 1TET N1 22 3.771 0.716 2.485 - 1TET C20 23 3.844 0.589 2.689 - 1TET C21 24 3.976 1.475 2.637 - 1TET C22 25 4.080 1.520 2.551 - 1TET H1 26 4.086 1.259 2.337 - 1TET H2 27 3.909 1.183 2.485 - 1TET H3 28 3.645 1.021 2.833 - 1TET H4 29 3.324 1.250 2.709 - 1TET H5 30 3.278 1.303 2.874 - 1TET H6 31 3.238 1.140 2.823 - 1TET H7 32 3.497 1.415 2.806 - 1TET H8 33 3.705 1.498 2.694 - 1TET H9 34 4.050 1.169 2.787 - 1TET H10 35 4.206 0.987 2.752 - 1TET H11 36 4.132 0.772 2.656 - 1TET H12 37 3.738 0.906 2.632 - 1TET H13 38 3.967 0.658 2.528 - 1TET H14 39 3.683 0.673 2.517 - 1TET H15 40 3.928 0.575 2.758 - 1TET H16 41 3.825 0.491 2.646 - 1TET H17 42 3.759 0.621 2.749 - 1TET H18 43 3.951 1.529 2.729 - 1TET H19 44 4.124 1.611 2.590 - 2TET C23 45 3.790 0.721 2.351 - 2TET O3 46 3.904 0.723 2.300 - 2TET C24 47 3.673 0.712 2.259 - 2TET C25 48 3.548 0.741 2.310 - 2TET C26 49 3.436 0.759 2.231 - 2TET C27 50 3.443 0.726 2.094 - 2TET C28 51 3.323 0.728 2.000 - 2TET C29 52 3.198 0.671 2.028 - 2TET C30 53 3.092 0.689 1.932 - 2TET C31 54 3.113 0.753 1.807 - 2TET O4 55 3.018 0.761 1.712 - 2TET C32 56 2.897 0.693 1.739 - 2TET C33 57 3.239 0.804 1.784 - 2TET C34 58 3.343 0.790 1.877 - 2TET C35 59 3.160 0.609 2.154 - 2TET C36 60 3.037 0.648 2.213 - 2TET C37 61 3.000 0.600 2.333 - 2TET C38 62 3.081 0.510 2.411 - 2TET C39 63 3.203 0.473 2.360 - 2TET C40 64 3.241 0.518 2.226 - 2TET C41 65 3.286 0.376 2.443 - 2TET N2 66 3.411 0.338 2.376 - 2TET C42 67 3.214 0.241 2.459 - 2TET C43 68 3.569 0.685 2.043 - 2TET C44 69 3.679 0.678 2.125 - 2TET H20 70 3.541 0.762 2.416 - 2TET H21 71 3.343 0.793 2.275 - 2TET H22 72 2.997 0.639 1.950 - 2TET H23 73 2.920 0.589 1.765 - 2TET H24 74 2.828 0.702 1.656 - 2TET H25 75 2.844 0.740 1.821 - 2TET H26 76 3.256 0.861 1.692 - 2TET H27 77 3.434 0.846 1.856 - 2TET H28 78 2.976 0.720 2.161 - 2TET H29 79 2.909 0.641 2.375 - 2TET H30 80 3.047 0.483 2.510 - 2TET H31 81 3.337 0.485 2.188 - 2TET H32 82 3.308 0.416 2.543 - 2TET H33 83 3.406 0.278 2.294 - 2TET H34 84 3.120 0.252 2.512 - 2TET H35 85 3.271 0.162 2.509 - 2TET H36 86 3.194 0.204 2.358 - 2TET H37 87 3.577 0.647 1.941 - 2TET H38 88 3.775 0.645 2.087 - 3TET C45 89 3.532 0.397 2.405 - 3TET O5 90 3.538 0.480 2.495 - 3TET C46 91 3.646 0.367 2.308 - 3TET C47 92 3.778 0.376 2.354 - 3TET C48 93 3.892 0.372 2.268 - 3TET C49 94 3.866 0.340 2.130 - 3TET C50 95 3.978 0.340 2.035 - 3TET C51 96 4.000 0.235 1.943 - 3TET C52 97 4.089 0.256 1.843 - 3TET C53 98 4.175 0.368 1.839 - 3TET O6 99 4.285 0.390 1.755 - 3TET C54 100 4.332 0.283 1.668 - 3TET C55 101 4.149 0.477 1.921 - 3TET C56 102 4.049 0.464 2.019 - 3TET C57 103 3.938 0.096 1.972 - 3TET C58 104 3.900 0.018 1.859 - 3TET C59 105 3.831 -0.103 1.880 - 3TET C60 106 3.812 -0.159 2.010 - 3TET C61 107 3.870 -0.091 2.118 - 3TET C62 108 3.923 0.038 2.098 - 3TET C63 109 3.870 -0.152 2.257 - 3TET N3 110 3.796 -0.073 2.354 - 3TET C64 111 4.016 -0.163 2.307 - 3TET C65 112 3.733 0.305 2.092 - 3TET C66 113 3.626 0.324 2.177 - 3TET H39 114 3.802 0.396 2.458 - 3TET H40 115 3.992 0.395 2.301 - 3TET H41 116 4.104 0.180 1.768 - 3TET H42 117 4.428 0.306 1.620 - 3TET H43 118 4.258 0.268 1.589 - 3TET H44 119 4.354 0.192 1.724 - 3TET H45 120 4.216 0.563 1.926 - 3TET H46 121 4.025 0.548 2.084 - 3TET H47 122 3.921 0.057 1.761 - 3TET H48 123 3.790 -0.167 1.802 - 3TET H49 124 3.764 -0.255 2.019 - 3TET H50 125 3.961 0.091 2.184 - 3TET H51 126 3.838 -0.256 2.244 - 3TET H52 127 3.850 -0.004 2.406 - 3TET H53 128 4.019 -0.224 2.397 - 3TET H54 129 4.058 -0.063 2.324 - 3TET H55 130 4.083 -0.199 2.227 - 3TET H56 131 3.710 0.270 1.992 - 3TET H57 132 3.524 0.312 2.138 - 4TET C67 133 3.677 -0.112 2.419 - 4TET O7 134 3.632 -0.223 2.391 - 4TET C68 135 3.623 -0.038 2.535 - 4TET C69 136 3.521 -0.100 2.617 - 4TET C70 137 3.450 -0.024 2.716 - 4TET C71 138 3.475 0.113 2.737 - 4TET C72 139 3.393 0.195 2.836 - 4TET C73 140 3.446 0.276 2.934 - 4TET C74 141 3.363 0.349 3.026 - 4TET C75 142 3.223 0.343 3.020 - 4TET O8 143 3.156 0.419 3.108 - 4TET C76 144 3.007 0.392 3.112 - 4TET C77 145 3.169 0.261 2.918 - 4TET C78 146 3.249 0.182 2.829 - 4TET C79 147 3.591 0.289 2.967 - 4TET C80 148 3.643 0.413 2.988 - 4TET C81 149 3.779 0.433 3.012 - 4TET C82 150 3.865 0.320 3.007 - 4TET C83 151 3.815 0.195 2.974 - 4TET C84 152 3.674 0.178 2.956 - 4TET C85 153 3.901 0.077 2.959 - 4TET N4 154 3.884 0.025 2.824 - 4TET C86 155 3.858 -0.037 3.057 - 4TET C87 156 3.576 0.173 2.657 - 4TET C88 157 3.652 0.100 2.559 - 4TET H58 158 3.481 -0.197 2.588 - 4TET H59 159 3.372 -0.070 2.776 - 4TET H60 160 3.401 0.405 3.110 - 4TET H61 161 2.957 0.453 3.036 - 4TET H62 162 2.963 0.425 3.207 - 4TET H63 163 2.981 0.288 3.098 - 4TET H64 164 3.061 0.252 2.915 - 4TET H65 165 3.198 0.114 2.762 - 4TET H66 166 3.576 0.500 2.992 - 4TET H67 167 3.818 0.529 3.044 - 4TET H68 168 3.973 0.330 3.019 - 4TET H69 169 3.640 0.078 2.934 - 4TET H70 170 4.004 0.105 2.981 - 4TET H71 171 3.789 0.012 2.789 - 4TET H72 172 3.871 -0.009 3.163 - 4TET H73 173 3.916 -0.125 3.031 - 4TET H74 174 3.755 -0.073 3.044 - 4TET H75 175 3.597 0.279 2.668 - 4TET H76 176 3.722 0.152 2.494 - 5CAP C89 177 4.397 1.649 2.303 - 5CAP O9 178 4.276 1.611 2.371 - 5CAP H77 179 4.474 1.592 2.358 - 5CAP H78 180 4.416 1.757 2.306 - 5CAP H79 181 4.405 1.611 2.201 - 6CAP C90 182 4.254 -0.002 2.612 - 6CAP C91 183 4.200 0.134 2.650 - 6CAP C92 184 4.162 0.221 2.527 - 6CAP C93 185 4.311 0.199 2.727 - 6CAP O10 186 4.088 0.124 2.748 - 6CAP C94 187 3.971 0.057 2.719 - 6CAP O11 188 3.937 0.014 2.610 - 6CAP H80 189 4.174 -0.054 2.559 - 6CAP H81 190 4.279 -0.060 2.702 - 6CAP H82 191 4.343 0.009 2.550 - 6CAP H83 192 4.250 0.253 2.470 - 6CAP H84 193 4.104 0.304 2.568 - 6CAP H85 194 4.091 0.173 2.460 - 6CAP H86 195 4.280 0.301 2.754 - 6CAP H87 196 4.325 0.149 2.824 - 6CAP H88 197 4.409 0.212 2.681 - 4.32598 4.32598 4.32598 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254600.0 - 197 - 1TET C1 1 4.237 1.411 2.331 - 1TET O1 2 4.260 1.340 2.233 - 1TET C2 3 4.113 1.395 2.406 - 1TET C3 4 4.032 1.281 2.387 - 1TET C4 5 3.906 1.274 2.451 - 1TET C5 6 3.862 1.368 2.545 - 1TET C6 7 3.730 1.356 2.612 - 1TET C7 8 3.681 1.238 2.672 - 1TET C8 9 3.549 1.240 2.711 - 1TET C9 10 3.466 1.351 2.707 - 1TET O2 11 3.336 1.356 2.751 - 1TET C10 12 3.261 1.238 2.787 - 1TET C11 13 3.516 1.468 2.649 - 1TET C12 14 3.650 1.471 2.600 - 1TET C13 15 3.766 1.114 2.690 - 1TET C14 16 3.886 1.119 2.761 - 1TET C15 17 3.972 1.010 2.771 - 1TET C16 18 3.928 0.882 2.722 - 1TET C17 19 3.803 0.874 2.662 - 1TET C18 20 3.722 0.988 2.646 - 1TET C19 21 3.761 0.737 2.615 - 1TET N1 22 3.655 0.734 2.504 - 1TET C20 23 3.709 0.658 2.741 - 1TET C21 24 3.950 1.470 2.566 - 1TET C22 25 4.070 1.489 2.500 - 1TET H1 26 4.062 1.200 2.322 - 1TET H2 27 3.833 1.198 2.432 - 1TET H3 28 3.510 1.145 2.748 - 1TET H4 29 3.309 1.186 2.871 - 1TET H5 30 3.257 1.166 2.705 - 1TET H6 31 3.160 1.265 2.815 - 1TET H7 32 3.452 1.555 2.639 - 1TET H8 33 3.685 1.554 2.538 - 1TET H9 34 3.917 1.214 2.804 - 1TET H10 35 4.067 1.023 2.822 - 1TET H11 36 3.993 0.795 2.724 - 1TET H12 37 3.627 0.971 2.598 - 1TET H13 38 3.842 0.687 2.563 - 1TET H14 39 3.568 0.685 2.528 - 1TET H15 40 3.788 0.656 2.816 - 1TET H16 41 3.675 0.556 2.718 - 1TET H17 42 3.620 0.707 2.782 - 1TET H18 43 3.918 1.548 2.635 - 1TET H19 44 4.120 1.585 2.511 - 2TET C23 45 3.682 0.752 2.367 - 2TET O3 46 3.781 0.814 2.333 - 2TET C24 47 3.580 0.729 2.266 - 2TET C25 48 3.618 0.667 2.142 - 2TET C26 49 3.524 0.647 2.046 - 2TET C27 50 3.387 0.686 2.069 - 2TET C28 51 3.288 0.653 1.963 - 2TET C29 52 3.162 0.595 1.984 - 2TET C30 53 3.072 0.583 1.880 - 2TET C31 54 3.098 0.637 1.755 - 2TET O4 55 2.994 0.626 1.665 - 2TET C32 56 3.003 0.697 1.539 - 2TET C33 57 3.221 0.694 1.731 - 2TET C34 58 3.314 0.696 1.830 - 2TET C35 59 3.112 0.558 2.121 - 2TET C36 60 2.988 0.590 2.162 - 2TET C37 61 2.933 0.542 2.285 - 2TET C38 62 3.012 0.462 2.366 - 2TET C39 63 3.142 0.422 2.329 - 2TET C40 64 3.189 0.465 2.202 - 2TET C41 65 3.215 0.330 2.424 - 2TET N2 66 3.358 0.311 2.383 - 2TET C42 67 3.152 0.194 2.437 - 2TET C43 68 3.352 0.740 2.192 - 2TET C44 69 3.447 0.766 2.291 - 2TET H20 70 3.722 0.645 2.118 - 2TET H21 71 3.549 0.611 1.947 - 2TET H22 72 2.977 0.539 1.908 - 2TET H23 73 3.013 0.806 1.547 - 2TET H24 74 2.921 0.666 1.475 - 2TET H25 75 3.097 0.673 1.490 - 2TET H26 76 3.235 0.744 1.637 - 2TET H27 77 3.410 0.743 1.809 - 2TET H28 78 2.926 0.655 2.101 - 2TET H29 79 2.829 0.560 2.310 - 2TET H30 80 2.981 0.423 2.462 - 2TET H31 81 3.287 0.434 2.168 - 2TET H32 82 3.214 0.376 2.523 - 2TET H33 83 3.383 0.227 2.330 - 2TET H34 84 3.219 0.124 2.489 - 2TET H35 85 3.134 0.153 2.337 - 2TET H36 86 3.053 0.208 2.482 - 2TET H37 87 3.247 0.761 2.211 - 2TET H38 88 3.417 0.819 2.383 - 3TET C45 89 3.461 0.391 2.419 - 3TET O5 90 3.446 0.466 2.513 - 3TET C46 91 3.592 0.383 2.336 - 3TET C47 92 3.705 0.431 2.393 - 3TET C48 93 3.826 0.434 2.316 - 3TET C49 94 3.833 0.380 2.184 - 3TET C50 95 3.961 0.388 2.104 - 3TET C51 96 4.015 0.282 2.026 - 3TET C52 97 4.133 0.310 1.950 - 3TET C53 98 4.202 0.429 1.960 - 3TET O6 99 4.318 0.450 1.882 - 3TET C54 100 4.362 0.582 1.847 - 3TET C55 101 4.144 0.532 2.032 - 3TET C56 102 4.030 0.508 2.108 - 3TET C57 103 3.960 0.148 2.023 - 3TET C58 104 3.943 0.089 1.898 - 3TET C59 105 3.890 -0.041 1.880 - 3TET C60 106 3.848 -0.110 1.995 - 3TET C61 107 3.863 -0.050 2.124 - 3TET C62 108 3.920 0.078 2.135 - 3TET C63 109 3.820 -0.127 2.244 - 3TET N3 110 3.793 -0.041 2.360 - 3TET C64 111 3.936 -0.224 2.279 - 3TET C65 112 3.713 0.325 2.139 - 3TET C66 113 3.595 0.323 2.210 - 3TET H39 114 3.703 0.473 2.493 - 3TET H40 115 3.909 0.483 2.366 - 3TET H41 116 4.184 0.234 1.891 - 3TET H42 117 4.271 0.640 1.834 - 3TET H43 118 4.418 0.581 1.754 - 3TET H44 119 4.423 0.620 1.930 - 3TET H45 120 4.186 0.631 2.046 - 3TET H46 121 3.994 0.592 2.169 - 3TET H47 122 3.973 0.146 1.809 - 3TET H48 123 3.879 -0.086 1.781 - 3TET H49 124 3.814 -0.213 1.983 - 3TET H50 125 3.926 0.116 2.237 - 3TET H51 126 3.734 -0.192 2.224 - 3TET H52 127 3.866 -0.050 2.432 - 3TET H53 128 4.025 -0.177 2.322 - 3TET H54 129 3.967 -0.270 2.184 - 3TET H55 130 3.910 -0.306 2.346 - 3TET H56 131 3.710 0.290 2.036 - 3TET H57 132 3.505 0.280 2.166 - 4TET C67 133 3.671 -0.003 2.395 - 4TET O7 134 3.578 -0.038 2.323 - 4TET C68 135 3.647 0.075 2.523 - 4TET C69 136 3.524 0.068 2.593 - 4TET C70 137 3.496 0.141 2.707 - 4TET C71 138 3.589 0.240 2.751 - 4TET C72 139 3.556 0.326 2.862 - 4TET C73 140 3.634 0.353 2.977 - 4TET C74 141 3.593 0.451 3.069 - 4TET C75 142 3.480 0.527 3.047 - 4TET O8 143 3.456 0.615 3.144 - 4TET C76 144 3.327 0.680 3.150 - 4TET C77 145 3.400 0.505 2.935 - 4TET C78 146 3.437 0.402 2.845 - 4TET C79 147 3.761 0.282 3.007 - 4TET C80 148 3.871 0.346 3.067 - 4TET C81 149 3.995 0.285 3.071 - 4TET C82 150 4.003 0.149 3.036 - 4TET C83 151 3.889 0.072 3.000 - 4TET C84 152 3.768 0.144 2.989 - 4TET C85 153 3.900 -0.071 2.962 - 4TET N4 154 3.878 -0.085 2.818 - 4TET C86 155 3.799 -0.164 3.033 - 4TET C87 156 3.710 0.249 2.683 - 4TET C88 157 3.735 0.171 2.569 - 4TET H58 158 3.448 -0.003 2.561 - 4TET H59 159 3.397 0.135 2.752 - 4TET H60 160 3.642 0.468 3.164 - 4TET H61 161 3.320 0.763 3.077 - 4TET H62 162 3.310 0.712 3.253 - 4TET H63 163 3.248 0.608 3.127 - 4TET H64 164 3.311 0.564 2.912 - 4TET H65 165 3.391 0.395 2.746 - 4TET H66 166 3.858 0.452 3.080 - 4TET H67 167 4.083 0.338 3.105 - 4TET H68 168 4.102 0.108 3.031 - 4TET H69 169 3.676 0.097 2.954 - 4TET H70 170 4.000 -0.100 2.994 - 4TET H71 171 3.785 -0.075 2.778 - 4TET H72 172 3.700 -0.118 3.037 - 4TET H73 173 3.833 -0.195 3.132 - 4TET H74 174 3.773 -0.255 2.978 - 4TET H75 175 3.786 0.318 2.721 - 4TET H76 176 3.832 0.172 2.523 - 5CAP C89 177 4.440 1.530 2.292 - 5CAP O9 178 4.322 1.506 2.377 - 5CAP H77 179 4.495 1.436 2.292 - 5CAP H78 180 4.492 1.614 2.337 - 5CAP H79 181 4.411 1.563 2.191 - 6CAP C90 182 4.192 -0.276 2.612 - 6CAP C91 183 4.214 -0.134 2.679 - 6CAP C92 184 4.246 -0.031 2.574 - 6CAP C93 185 4.328 -0.140 2.773 - 6CAP O10 186 4.113 -0.086 2.765 - 6CAP C94 187 3.983 -0.082 2.723 - 6CAP O11 188 3.938 -0.075 2.610 - 6CAP H80 189 4.116 -0.275 2.534 - 6CAP H81 190 4.164 -0.355 2.683 - 6CAP H82 191 4.285 -0.309 2.564 - 6CAP H83 192 4.254 0.065 2.626 - 6CAP H84 193 4.163 -0.019 2.504 - 6CAP H85 194 4.344 -0.044 2.529 - 6CAP H86 195 4.306 -0.218 2.846 - 6CAP H87 196 4.422 -0.161 2.721 - 6CAP H88 197 4.347 -0.042 2.817 - 4.32388 4.32388 4.32388 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 255000.0 - 197 - 1TET C1 1 3.796 1.034 2.975 - 1TET O1 2 3.901 1.007 3.021 - 1TET C2 3 3.788 1.103 2.845 - 1TET C3 4 3.661 1.137 2.791 - 1TET C4 5 3.655 1.214 2.673 - 1TET C5 6 3.775 1.256 2.608 - 1TET C6 7 3.775 1.336 2.483 - 1TET C7 8 3.837 1.309 2.362 - 1TET C8 9 3.828 1.398 2.255 - 1TET C9 10 3.761 1.525 2.270 - 1TET O2 11 3.764 1.611 2.167 - 1TET C10 12 3.719 1.747 2.174 - 1TET C11 13 3.702 1.561 2.392 - 1TET C12 14 3.703 1.461 2.494 - 1TET C13 15 3.906 1.179 2.335 - 1TET C14 16 4.034 1.173 2.277 - 1TET C15 17 4.094 1.051 2.243 - 1TET C16 18 4.032 0.930 2.269 - 1TET C17 19 3.903 0.933 2.330 - 1TET C18 20 3.847 1.061 2.372 - 1TET C19 21 3.838 0.806 2.372 - 1TET N1 22 3.698 0.797 2.322 - 1TET C20 23 3.840 0.790 2.526 - 1TET C21 24 3.897 1.219 2.662 - 1TET C22 25 3.909 1.149 2.780 - 1TET H1 26 3.568 1.110 2.840 - 1TET H2 27 3.562 1.241 2.623 - 1TET H3 28 3.866 1.375 2.157 - 1TET H4 29 3.739 1.804 2.083 - 1TET H5 30 3.756 1.799 2.263 - 1TET H6 31 3.610 1.751 2.184 - 1TET H7 32 3.667 1.661 2.412 - 1TET H8 33 3.655 1.479 2.590 - 1TET H9 34 4.076 1.270 2.259 - 1TET H10 35 4.191 1.063 2.200 - 1TET H11 36 4.076 0.837 2.236 - 1TET H12 37 3.750 1.070 2.420 - 1TET H13 38 3.900 0.723 2.336 - 1TET H14 39 3.621 0.808 2.388 - 1TET H15 40 3.786 0.700 2.556 - 1TET H16 41 3.803 0.881 2.571 - 1TET H17 42 3.945 0.775 2.554 - 1TET H18 43 3.987 1.244 2.608 - 1TET H19 44 4.004 1.128 2.828 - 2TET C23 45 3.665 0.750 2.198 - 2TET O3 46 3.755 0.720 2.116 - 2TET C24 47 3.532 0.724 2.154 - 2TET C25 48 3.422 0.773 2.226 - 2TET C26 49 3.294 0.748 2.180 - 2TET C27 50 3.265 0.686 2.060 - 2TET C28 51 3.128 0.670 2.006 - 2TET C29 52 3.017 0.620 2.087 - 2TET C30 53 2.889 0.600 2.028 - 2TET C31 54 2.863 0.633 1.892 - 2TET O4 55 2.737 0.612 1.847 - 2TET C32 56 2.705 0.648 1.708 - 2TET C33 57 2.975 0.685 1.815 - 2TET C34 58 3.104 0.694 1.870 - 2TET C35 59 3.030 0.585 2.225 - 2TET C36 60 2.958 0.660 2.318 - 2TET C37 61 2.980 0.629 2.453 - 2TET C38 62 3.071 0.545 2.497 - 2TET C39 63 3.153 0.475 2.405 - 2TET C40 64 3.125 0.488 2.265 - 2TET C41 65 3.255 0.373 2.460 - 2TET N2 66 3.384 0.391 2.393 - 2TET C42 67 3.207 0.235 2.418 - 2TET C43 68 3.371 0.628 1.993 - 2TET C44 69 3.504 0.652 2.040 - 2TET H20 70 3.446 0.829 2.316 - 2TET H21 71 3.210 0.789 2.235 - 2TET H22 72 2.817 0.560 2.098 - 2TET H23 73 2.773 0.592 1.643 - 2TET H24 74 2.721 0.755 1.688 - 2TET H25 75 2.601 0.625 1.683 - 2TET H26 76 2.971 0.707 1.709 - 2TET H27 77 3.185 0.714 1.799 - 2TET H28 78 2.894 0.744 2.292 - 2TET H29 79 2.922 0.688 2.525 - 2TET H30 80 3.090 0.525 2.602 - 2TET H31 81 3.178 0.429 2.191 - 2TET H32 82 3.256 0.381 2.569 - 2TET H33 83 3.392 0.344 2.303 - 2TET H34 84 3.274 0.154 2.450 - 2TET H35 85 3.203 0.231 2.308 - 2TET H36 86 3.115 0.213 2.471 - 2TET H37 87 3.346 0.581 1.899 - 2TET H38 88 3.588 0.621 1.978 - 3TET C45 89 3.501 0.433 2.450 - 3TET O5 90 3.492 0.489 2.557 - 3TET C46 91 3.630 0.418 2.377 - 3TET C47 92 3.635 0.374 2.246 - 3TET C48 93 3.756 0.339 2.181 - 3TET C49 94 3.880 0.349 2.242 - 3TET C50 95 4.012 0.324 2.173 - 3TET C51 96 4.038 0.203 2.106 - 3TET C52 97 4.157 0.189 2.043 - 3TET C53 98 4.259 0.284 2.048 - 3TET O6 99 4.385 0.260 1.999 - 3TET C54 100 4.424 0.129 1.974 - 3TET C55 101 4.235 0.403 2.115 - 3TET C56 102 4.108 0.424 2.175 - 3TET C57 103 3.939 0.094 2.087 - 3TET C58 104 3.896 0.058 1.958 - 3TET C59 105 3.808 -0.050 1.934 - 3TET C60 106 3.758 -0.122 2.044 - 3TET C61 107 3.796 -0.085 2.173 - 3TET C62 108 3.895 0.016 2.193 - 3TET C63 109 3.745 -0.161 2.294 - 3TET N3 110 3.739 -0.068 2.408 - 3TET C64 111 3.836 -0.278 2.326 - 3TET C65 112 3.880 0.404 2.372 - 3TET C66 113 3.756 0.437 2.438 - 3TET H39 114 3.543 0.344 2.195 - 3TET H40 115 3.758 0.300 2.080 - 3TET H41 116 4.163 0.097 1.987 - 3TET H42 117 4.367 0.078 1.896 - 3TET H43 118 4.406 0.070 2.064 - 3TET H44 119 4.531 0.124 1.951 - 3TET H45 120 4.314 0.478 2.124 - 3TET H46 121 4.084 0.521 2.218 - 3TET H47 122 3.923 0.122 1.873 - 3TET H48 123 3.783 -0.069 1.830 - 3TET H49 124 3.683 -0.198 2.025 - 3TET H50 125 3.935 0.033 2.291 - 3TET H51 126 3.644 -0.196 2.270 - 3TET H52 127 3.825 -0.026 2.442 - 3TET H53 128 3.853 -0.346 2.242 - 3TET H54 129 3.797 -0.329 2.414 - 3TET H55 130 3.937 -0.242 2.353 - 3TET H56 131 3.972 0.416 2.429 - 3TET H57 132 3.752 0.465 2.543 - 4TET C67 133 3.635 -0.062 2.496 - 4TET O7 134 3.554 -0.152 2.482 - 4TET C68 135 3.622 0.041 2.599 - 4TET C69 136 3.514 0.046 2.688 - 4TET C70 137 3.516 0.134 2.799 - 4TET C71 138 3.622 0.231 2.811 - 4TET C72 139 3.621 0.332 2.917 - 4TET C73 140 3.732 0.367 3.000 - 4TET C74 141 3.705 0.447 3.113 - 4TET C75 142 3.582 0.501 3.135 - 4TET O8 143 3.566 0.580 3.247 - 4TET C76 144 3.444 0.652 3.267 - 4TET C77 145 3.479 0.481 3.042 - 4TET C78 146 3.501 0.398 2.936 - 4TET C79 147 3.868 0.315 2.985 - 4TET C80 148 3.977 0.401 3.009 - 4TET C81 149 4.109 0.358 2.990 - 4TET C82 150 4.131 0.228 2.953 - 4TET C83 151 4.024 0.137 2.936 - 4TET C84 152 3.889 0.180 2.951 - 4TET C85 153 4.048 -0.003 2.882 - 4TET N4 154 3.983 -0.018 2.750 - 4TET C86 155 4.000 -0.113 2.978 - 4TET C87 156 3.717 0.238 2.706 - 4TET C88 157 3.715 0.150 2.603 - 4TET H58 158 3.433 -0.026 2.688 - 4TET H59 159 3.436 0.130 2.873 - 4TET H60 160 3.781 0.481 3.183 - 4TET H61 161 3.435 0.727 3.189 - 4TET H62 162 3.440 0.696 3.367 - 4TET H63 163 3.351 0.595 3.268 - 4TET H64 164 3.382 0.528 3.054 - 4TET H65 165 3.422 0.375 2.866 - 4TET H66 166 3.958 0.505 3.034 - 4TET H67 167 4.187 0.432 2.995 - 4TET H68 168 4.232 0.197 2.926 - 4TET H69 169 3.809 0.108 2.947 - 4TET H70 170 4.157 -0.009 2.879 - 4TET H71 171 3.885 0.011 2.742 - 4TET H72 172 4.060 -0.205 2.967 - 4TET H73 173 3.896 -0.140 2.962 - 4TET H74 174 4.023 -0.078 3.079 - 4TET H75 175 3.800 0.309 2.705 - 4TET H76 176 3.791 0.165 2.528 - 5CAP C89 177 3.684 0.911 3.149 - 5CAP O9 178 3.679 1.014 3.046 - 5CAP H77 179 3.707 0.819 3.096 - 5CAP H78 180 3.585 0.911 3.197 - 5CAP H79 181 3.757 0.935 3.226 - 6CAP C90 182 4.232 0.207 2.441 - 6CAP C91 183 4.258 0.088 2.525 - 6CAP C92 184 4.399 0.111 2.574 - 6CAP C93 185 4.249 -0.044 2.444 - 6CAP O10 186 4.173 0.088 2.639 - 6CAP C94 187 4.049 0.027 2.638 - 6CAP O11 188 3.985 0.009 2.537 - 6CAP H80 189 4.137 0.198 2.388 - 6CAP H81 190 4.311 0.210 2.364 - 6CAP H82 191 4.235 0.297 2.503 - 6CAP H83 192 4.418 0.211 2.614 - 6CAP H84 193 4.457 0.095 2.483 - 6CAP H85 194 4.413 0.043 2.659 - 6CAP H86 195 4.263 -0.135 2.501 - 6CAP H87 196 4.155 -0.057 2.389 - 6CAP H88 197 4.325 -0.044 2.365 - 4.33073 4.33073 4.33073 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 255600.0 - 197 - 1TET C1 1 3.923 1.584 2.165 - 1TET O1 2 3.968 1.505 2.081 - 1TET C2 3 3.847 1.530 2.275 - 1TET C3 4 3.802 1.398 2.276 - 1TET C4 5 3.728 1.349 2.387 - 1TET C5 6 3.697 1.424 2.498 - 1TET C6 7 3.606 1.372 2.604 - 1TET C7 8 3.626 1.251 2.675 - 1TET C8 9 3.535 1.209 2.773 - 1TET C9 10 3.429 1.293 2.808 - 1TET O2 11 3.324 1.257 2.897 - 1TET C10 12 3.263 1.128 2.875 - 1TET C11 13 3.415 1.410 2.745 - 1TET C12 14 3.502 1.452 2.648 - 1TET C13 15 3.743 1.160 2.652 - 1TET C14 16 3.872 1.205 2.657 - 1TET C15 17 3.974 1.118 2.646 - 1TET C16 18 3.949 0.982 2.629 - 1TET C17 19 3.821 0.933 2.621 - 1TET C18 20 3.712 1.023 2.635 - 1TET C19 21 3.802 0.786 2.595 - 1TET N1 22 3.694 0.772 2.495 - 1TET C20 23 3.776 0.713 2.726 - 1TET C21 24 3.743 1.557 2.497 - 1TET C22 25 3.815 1.609 2.383 - 1TET H1 26 3.815 1.332 2.191 - 1TET H2 27 3.689 1.248 2.379 - 1TET H3 28 3.550 1.112 2.819 - 1TET H4 29 3.224 1.114 2.774 - 1TET H5 30 3.179 1.118 2.943 - 1TET H6 31 3.335 1.049 2.899 - 1TET H7 32 3.335 1.478 2.774 - 1TET H8 33 3.490 1.548 2.598 - 1TET H9 34 3.890 1.311 2.669 - 1TET H10 35 4.073 1.163 2.656 - 1TET H11 36 4.040 0.923 2.626 - 1TET H12 37 3.610 0.986 2.630 - 1TET H13 38 3.896 0.745 2.560 - 1TET H14 39 3.598 0.777 2.528 - 1TET H15 40 3.676 0.744 2.758 - 1TET H16 41 3.847 0.744 2.803 - 1TET H17 42 3.785 0.606 2.710 - 1TET H18 43 3.715 1.623 2.578 - 1TET H19 44 3.847 1.713 2.382 - 2TET C23 45 3.722 0.745 2.366 - 2TET O3 46 3.836 0.721 2.331 - 2TET C24 47 3.615 0.739 2.263 - 2TET C25 48 3.636 0.682 2.139 - 2TET C26 49 3.527 0.674 2.049 - 2TET C27 50 3.409 0.739 2.072 - 2TET C28 51 3.304 0.741 1.969 - 2TET C29 52 3.167 0.708 1.996 - 2TET C30 53 3.073 0.723 1.887 - 2TET C31 54 3.112 0.765 1.760 - 2TET O4 55 3.028 0.780 1.650 - 2TET C32 56 2.889 0.798 1.674 - 2TET C33 57 3.246 0.799 1.738 - 2TET C34 58 3.339 0.784 1.843 - 2TET C35 59 3.114 0.661 2.129 - 2TET C36 60 3.008 0.718 2.200 - 2TET C37 61 2.966 0.673 2.329 - 2TET C38 62 3.033 0.566 2.382 - 2TET C39 63 3.144 0.508 2.322 - 2TET C40 64 3.187 0.554 2.196 - 2TET C41 65 3.216 0.392 2.390 - 2TET N2 66 3.352 0.372 2.336 - 2TET C42 67 3.149 0.252 2.373 - 2TET C43 68 3.394 0.797 2.196 - 2TET C44 69 3.493 0.797 2.292 - 2TET H20 70 3.730 0.632 2.120 - 2TET H21 71 3.546 0.622 1.955 - 2TET H22 72 2.968 0.708 1.912 - 2TET H23 73 2.836 0.703 1.681 - 2TET H24 74 2.846 0.862 1.596 - 2TET H25 75 2.871 0.851 1.769 - 2TET H26 76 3.277 0.823 1.637 - 2TET H27 77 3.444 0.811 1.828 - 2TET H28 78 2.951 0.800 2.158 - 2TET H29 79 2.885 0.722 2.381 - 2TET H30 80 3.002 0.518 2.474 - 2TET H31 81 3.273 0.511 2.147 - 2TET H32 82 3.222 0.404 2.498 - 2TET H33 83 3.379 0.301 2.270 - 2TET H34 84 3.205 0.173 2.425 - 2TET H35 85 3.139 0.237 2.265 - 2TET H36 86 3.051 0.249 2.419 - 2TET H37 87 3.297 0.843 2.213 - 2TET H38 88 3.480 0.843 2.389 - 3TET C45 89 3.459 0.439 2.391 - 3TET O5 90 3.444 0.510 2.495 - 3TET C46 91 3.595 0.405 2.343 - 3TET C47 92 3.710 0.432 2.423 - 3TET C48 93 3.838 0.394 2.381 - 3TET C49 94 3.862 0.342 2.256 - 3TET C50 95 4.004 0.341 2.198 - 3TET C51 96 4.053 0.247 2.110 - 3TET C52 97 4.182 0.257 2.058 - 3TET C53 98 4.269 0.357 2.091 - 3TET O6 99 4.391 0.370 2.024 - 3TET C54 100 4.500 0.442 2.088 - 3TET C55 101 4.228 0.449 2.182 - 3TET C56 102 4.096 0.446 2.233 - 3TET C57 103 3.980 0.121 2.076 - 3TET C58 104 3.975 0.077 1.940 - 3TET C59 105 3.889 -0.033 1.903 - 3TET C60 106 3.821 -0.104 2.001 - 3TET C61 107 3.840 -0.072 2.138 - 3TET C62 108 3.919 0.038 2.169 - 3TET C63 109 3.767 -0.155 2.240 - 3TET N3 110 3.754 -0.078 2.364 - 3TET C64 111 3.835 -0.288 2.263 - 3TET C65 112 3.748 0.311 2.181 - 3TET C66 113 3.620 0.340 2.221 - 3TET H39 114 3.689 0.475 2.520 - 3TET H40 115 3.921 0.414 2.449 - 3TET H41 116 4.215 0.187 1.983 - 3TET H42 117 4.478 0.549 2.103 - 3TET H43 118 4.586 0.430 2.023 - 3TET H44 119 4.528 0.399 2.185 - 3TET H45 120 4.293 0.531 2.206 - 3TET H46 121 4.069 0.523 2.305 - 3TET H47 122 4.028 0.137 1.867 - 3TET H48 123 3.860 -0.060 1.802 - 3TET H49 124 3.757 -0.185 1.967 - 3TET H50 125 3.935 0.068 2.273 - 3TET H51 126 3.664 -0.177 2.207 - 3TET H52 127 3.826 -0.089 2.435 - 3TET H53 128 3.788 -0.346 2.344 - 3TET H54 129 3.938 -0.268 2.295 - 3TET H55 130 3.846 -0.353 2.175 - 3TET H56 131 3.763 0.262 2.086 - 3TET H57 132 3.541 0.309 2.154 - 4TET C67 133 3.663 0.027 2.379 - 4TET O7 134 3.567 0.028 2.303 - 4TET C68 135 3.661 0.103 2.507 - 4TET C69 136 3.550 0.142 2.571 - 4TET C70 137 3.557 0.221 2.684 - 4TET C71 138 3.681 0.261 2.746 - 4TET C72 139 3.685 0.339 2.879 - 4TET C73 140 3.775 0.302 2.985 - 4TET C74 141 3.764 0.382 3.105 - 4TET C75 142 3.674 0.492 3.114 - 4TET O8 143 3.672 0.586 3.216 - 4TET C76 144 3.690 0.541 3.352 - 4TET C77 145 3.597 0.524 3.001 - 4TET C78 146 3.603 0.449 2.885 - 4TET C79 147 3.873 0.195 2.989 - 4TET C80 148 3.999 0.212 3.035 - 4TET C81 149 4.087 0.110 3.044 - 4TET C82 150 4.059 -0.015 2.996 - 4TET C83 151 3.932 -0.038 2.940 - 4TET C84 152 3.841 0.069 2.939 - 4TET C85 153 3.905 -0.176 2.890 - 4TET N4 154 3.880 -0.172 2.754 - 4TET C86 155 3.777 -0.218 2.965 - 4TET C87 156 3.796 0.219 2.679 - 4TET C88 157 3.786 0.139 2.562 - 4TET H58 158 3.451 0.112 2.538 - 4TET H59 159 3.460 0.238 2.726 - 4TET H60 160 3.824 0.351 3.190 - 4TET H61 161 3.678 0.432 3.361 - 4TET H62 162 3.615 0.593 3.414 - 4TET H63 163 3.789 0.576 3.383 - 4TET H64 164 3.533 0.612 3.010 - 4TET H65 165 3.539 0.475 2.801 - 4TET H66 166 4.024 0.312 3.071 - 4TET H67 167 4.183 0.132 3.090 - 4TET H68 168 4.132 -0.095 3.002 - 4TET H69 169 3.741 0.058 2.898 - 4TET H70 170 3.985 -0.241 2.923 - 4TET H71 171 3.805 -0.117 2.713 - 4TET H72 172 3.778 -0.192 3.072 - 4TET H73 173 3.762 -0.325 2.954 - 4TET H74 174 3.688 -0.176 2.917 - 4TET H75 175 3.893 0.250 2.716 - 4TET H76 176 3.877 0.114 2.511 - 5CAP C89 177 3.994 1.771 2.037 - 5CAP O9 178 3.947 1.718 2.167 - 5CAP H77 179 4.007 1.879 2.035 - 5CAP H78 180 3.928 1.741 1.955 - 5CAP H79 181 4.093 1.733 2.018 - 6CAP C90 182 4.163 -0.394 2.491 - 6CAP C91 183 4.195 -0.285 2.600 - 6CAP C92 184 4.228 -0.151 2.526 - 6CAP C93 185 4.311 -0.330 2.688 - 6CAP O10 186 4.085 -0.270 2.698 - 6CAP C94 187 3.972 -0.205 2.667 - 6CAP O11 188 3.943 -0.169 2.554 - 6CAP H80 189 4.163 -0.494 2.537 - 6CAP H81 190 4.234 -0.393 2.407 - 6CAP H82 191 4.063 -0.376 2.448 - 6CAP H83 192 4.328 -0.165 2.484 - 6CAP H84 193 4.234 -0.065 2.592 - 6CAP H85 194 4.163 -0.134 2.439 - 6CAP H86 195 4.284 -0.410 2.759 - 6CAP H87 196 4.386 -0.363 2.618 - 6CAP H88 197 4.354 -0.246 2.744 - 4.31841 4.31841 4.31841 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256000.0 - 197 - 1TET C1 1 3.501 1.563 2.234 - 1TET O1 2 3.461 1.485 2.148 - 1TET C2 3 3.540 1.499 2.368 - 1TET C3 4 3.538 1.362 2.386 - 1TET C4 5 3.554 1.310 2.508 - 1TET C5 6 3.595 1.392 2.621 - 1TET C6 7 3.625 1.333 2.748 - 1TET C7 8 3.711 1.224 2.767 - 1TET C8 9 3.733 1.172 2.893 - 1TET C9 10 3.675 1.233 3.005 - 1TET O2 11 3.703 1.172 3.133 - 1TET C10 12 3.684 1.257 3.245 - 1TET C11 13 3.583 1.344 2.982 - 1TET C12 14 3.561 1.388 2.856 - 1TET C13 15 3.792 1.170 2.653 - 1TET C14 16 3.877 1.262 2.585 - 1TET C15 17 3.959 1.222 2.485 - 1TET C16 18 3.962 1.086 2.447 - 1TET C17 19 3.889 0.991 2.516 - 1TET C18 20 3.803 1.033 2.629 - 1TET C19 21 3.898 0.853 2.473 - 1TET N1 22 3.776 0.815 2.411 - 1TET C20 23 3.926 0.755 2.586 - 1TET C21 24 3.604 1.528 2.606 - 1TET C22 25 3.578 1.581 2.479 - 1TET H1 26 3.494 1.308 2.303 - 1TET H2 27 3.527 1.207 2.522 - 1TET H3 28 3.807 1.094 2.905 - 1TET H4 29 3.579 1.289 3.251 - 1TET H5 30 3.742 1.350 3.241 - 1TET H6 31 3.711 1.195 3.331 - 1TET H7 32 3.519 1.381 3.061 - 1TET H8 33 3.483 1.464 2.854 - 1TET H9 34 3.862 1.368 2.607 - 1TET H10 35 4.023 1.289 2.428 - 1TET H11 36 4.027 1.057 2.365 - 1TET H12 37 3.741 0.962 2.682 - 1TET H13 38 3.976 0.840 2.398 - 1TET H14 39 3.688 0.839 2.456 - 1TET H15 40 4.028 0.757 2.625 - 1TET H16 41 3.910 0.654 2.547 - 1TET H17 42 3.853 0.761 2.668 - 1TET H18 43 3.629 1.591 2.690 - 1TET H19 44 3.570 1.689 2.462 - 2TET C23 45 3.758 0.770 2.280 - 2TET O3 46 3.854 0.740 2.211 - 2TET C24 47 3.620 0.769 2.221 - 2TET C25 48 3.594 0.680 2.116 - 2TET C26 49 3.470 0.667 2.052 - 2TET C27 50 3.367 0.742 2.097 - 2TET C28 51 3.237 0.739 2.022 - 2TET C29 52 3.122 0.686 2.079 - 2TET C30 53 2.998 0.676 2.012 - 2TET C31 54 2.997 0.726 1.880 - 2TET O4 55 2.887 0.733 1.802 - 2TET C32 56 2.760 0.705 1.859 - 2TET C33 57 3.115 0.775 1.820 - 2TET C34 58 3.234 0.780 1.887 - 2TET C35 59 3.119 0.633 2.217 - 2TET C36 60 3.027 0.683 2.316 - 2TET C37 61 3.024 0.627 2.441 - 2TET C38 62 3.109 0.529 2.471 - 2TET C39 63 3.198 0.466 2.382 - 2TET C40 64 3.204 0.525 2.252 - 2TET C41 65 3.288 0.350 2.412 - 2TET N2 66 3.410 0.345 2.333 - 2TET C42 67 3.213 0.219 2.392 - 2TET C43 68 3.385 0.830 2.207 - 2TET C44 69 3.509 0.847 2.267 - 2TET H20 70 3.670 0.615 2.072 - 2TET H21 71 3.460 0.598 1.968 - 2TET H22 72 2.911 0.632 2.059 - 2TET H23 73 2.687 0.715 1.779 - 2TET H24 74 2.743 0.765 1.949 - 2TET H25 75 2.769 0.596 1.877 - 2TET H26 76 3.110 0.811 1.717 - 2TET H27 77 3.323 0.813 1.833 - 2TET H28 78 2.976 0.776 2.291 - 2TET H29 79 2.954 0.661 2.515 - 2TET H30 80 3.094 0.479 2.566 - 2TET H31 81 3.269 0.482 2.176 - 2TET H32 82 3.311 0.365 2.518 - 2TET H33 83 3.420 0.272 2.263 - 2TET H34 84 3.169 0.203 2.293 - 2TET H35 85 3.136 0.210 2.469 - 2TET H36 86 3.283 0.139 2.415 - 2TET H37 87 3.310 0.899 2.246 - 2TET H38 88 3.521 0.915 2.351 - 3TET C45 89 3.517 0.429 2.351 - 3TET O5 90 3.509 0.514 2.437 - 3TET C46 91 3.640 0.397 2.278 - 3TET C47 92 3.768 0.428 2.333 - 3TET C48 93 3.888 0.404 2.263 - 3TET C49 94 3.881 0.343 2.140 - 3TET C50 95 4.014 0.315 2.071 - 3TET C51 96 4.050 0.193 2.007 - 3TET C52 97 4.164 0.180 1.933 - 3TET C53 98 4.246 0.294 1.915 - 3TET O6 99 4.361 0.293 1.843 - 3TET C54 100 4.422 0.168 1.804 - 3TET C55 101 4.210 0.417 1.970 - 3TET C56 102 4.099 0.427 2.053 - 3TET C57 103 3.965 0.076 2.010 - 3TET C58 104 3.927 0.026 1.886 - 3TET C59 105 3.842 -0.086 1.880 - 3TET C60 106 3.792 -0.142 1.991 - 3TET C61 107 3.830 -0.098 2.122 - 3TET C62 108 3.910 0.018 2.127 - 3TET C63 109 3.779 -0.167 2.247 - 3TET N3 110 3.793 -0.092 2.370 - 3TET C64 111 3.870 -0.292 2.268 - 3TET C65 112 3.758 0.311 2.085 - 3TET C66 113 3.633 0.335 2.154 - 3TET H39 114 3.762 0.480 2.429 - 3TET H40 115 3.987 0.425 2.304 - 3TET H41 116 4.187 0.086 1.883 - 3TET H42 117 4.460 0.118 1.893 - 3TET H43 118 4.511 0.192 1.746 - 3TET H44 119 4.363 0.098 1.745 - 3TET H45 120 4.271 0.506 1.950 - 3TET H46 121 4.077 0.526 2.094 - 3TET H47 122 3.969 0.076 1.799 - 3TET H48 123 3.812 -0.121 1.782 - 3TET H49 124 3.722 -0.225 1.981 - 3TET H50 125 3.933 0.067 2.221 - 3TET H51 126 3.677 -0.206 2.238 - 3TET H52 127 3.887 -0.085 2.411 - 3TET H53 128 3.822 -0.350 2.348 - 3TET H54 129 3.972 -0.264 2.297 - 3TET H55 130 3.885 -0.353 2.179 - 3TET H56 131 3.752 0.259 1.990 - 3TET H57 132 3.545 0.310 2.096 - 4TET C67 133 3.692 -0.020 2.427 - 4TET O7 134 3.579 -0.043 2.391 - 4TET C68 135 3.711 0.089 2.519 - 4TET C69 136 3.609 0.163 2.574 - 4TET C70 137 3.629 0.270 2.656 - 4TET C71 138 3.755 0.312 2.689 - 4TET C72 139 3.769 0.412 2.797 - 4TET C73 140 3.836 0.387 2.921 - 4TET C74 141 3.838 0.500 3.008 - 4TET C75 142 3.773 0.619 2.988 - 4TET O8 143 3.781 0.711 3.091 - 4TET C76 144 3.749 0.847 3.062 - 4TET C77 145 3.704 0.644 2.861 - 4TET C78 146 3.711 0.536 2.766 - 4TET C79 147 3.909 0.260 2.960 - 4TET C80 148 4.035 0.259 3.025 - 4TET C81 149 4.101 0.135 3.043 - 4TET C82 150 4.050 0.012 3.002 - 4TET C83 151 3.921 0.013 2.943 - 4TET C84 152 3.857 0.137 2.921 - 4TET C85 153 3.856 -0.118 2.901 - 4TET N4 154 3.867 -0.122 2.757 - 4TET C86 155 3.708 -0.136 2.932 - 4TET C87 156 3.863 0.240 2.639 - 4TET C88 157 3.842 0.131 2.551 - 4TET H58 158 3.509 0.129 2.546 - 4TET H59 159 3.541 0.314 2.700 - 4TET H60 160 3.891 0.494 3.103 - 4TET H61 161 3.801 0.888 2.975 - 4TET H62 162 3.766 0.911 3.148 - 4TET H63 163 3.639 0.856 3.055 - 4TET H64 164 3.663 0.737 2.825 - 4TET H65 165 3.667 0.560 2.670 - 4TET H66 166 4.092 0.346 3.055 - 4TET H67 167 4.197 0.136 3.090 - 4TET H68 168 4.097 -0.083 3.024 - 4TET H69 169 3.766 0.130 2.861 - 4TET H70 170 3.908 -0.200 2.950 - 4TET H71 171 3.826 -0.048 2.701 - 4TET H72 172 3.683 -0.238 2.963 - 4TET H73 173 3.651 -0.109 2.842 - 4TET H74 174 3.690 -0.073 3.019 - 4TET H75 175 3.966 0.249 2.669 - 4TET H76 176 3.931 0.091 2.503 - 5CAP C89 177 3.581 1.736 2.087 - 5CAP O9 178 3.535 1.692 2.218 - 5CAP H77 179 3.520 1.687 2.010 - 5CAP H78 180 3.686 1.709 2.071 - 5CAP H79 181 3.564 1.844 2.076 - 6CAP C90 182 4.131 -0.413 2.580 - 6CAP C91 183 4.172 -0.328 2.701 - 6CAP C92 184 4.280 -0.231 2.666 - 6CAP C93 185 4.223 -0.432 2.806 - 6CAP O10 186 4.065 -0.253 2.766 - 6CAP C94 187 3.979 -0.176 2.698 - 6CAP O11 188 3.975 -0.155 2.577 - 6CAP H80 189 4.096 -0.351 2.497 - 6CAP H81 190 4.057 -0.487 2.610 - 6CAP H82 191 4.220 -0.464 2.541 - 6CAP H83 192 4.238 -0.147 2.610 - 6CAP H84 193 4.361 -0.279 2.611 - 6CAP H85 194 4.330 -0.191 2.755 - 6CAP H86 195 4.138 -0.485 2.849 - 6CAP H87 196 4.295 -0.500 2.761 - 6CAP H88 197 4.281 -0.378 2.881 - 4.31796 4.31796 4.31796 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256600.0 - 197 - 1TET C1 1 3.235 1.324 2.763 - 1TET O1 2 3.166 1.251 2.686 - 1TET C2 3 3.379 1.297 2.773 - 1TET C3 4 3.442 1.181 2.720 - 1TET C4 5 3.577 1.157 2.733 - 1TET C5 6 3.658 1.257 2.791 - 1TET C6 7 3.805 1.230 2.805 - 1TET C7 8 3.885 1.186 2.700 - 1TET C8 9 4.022 1.167 2.715 - 1TET C9 10 4.074 1.196 2.839 - 1TET O2 11 4.206 1.171 2.854 - 1TET C10 12 4.280 1.247 2.953 - 1TET C11 13 3.996 1.240 2.947 - 1TET C12 14 3.859 1.254 2.928 - 1TET C13 15 3.826 1.146 2.566 - 1TET C14 16 3.750 1.232 2.484 - 1TET C15 17 3.714 1.192 2.360 - 1TET C16 18 3.754 1.068 2.314 - 1TET C17 19 3.828 0.980 2.397 - 1TET C18 20 3.869 1.018 2.518 - 1TET C19 21 3.866 0.847 2.331 - 1TET N1 22 3.746 0.765 2.291 - 1TET C20 23 3.962 0.759 2.410 - 1TET C21 24 3.598 1.375 2.834 - 1TET C22 25 3.463 1.396 2.830 - 1TET H1 26 3.387 1.104 2.669 - 1TET H2 27 3.624 1.067 2.697 - 1TET H3 28 4.081 1.128 2.632 - 1TET H4 29 4.271 1.198 3.051 - 1TET H5 30 4.243 1.349 2.965 - 1TET H6 31 4.386 1.248 2.929 - 1TET H7 32 4.042 1.265 3.042 - 1TET H8 33 3.797 1.289 3.010 - 1TET H9 34 3.720 1.327 2.526 - 1TET H10 35 3.650 1.258 2.303 - 1TET H11 36 3.731 1.043 2.211 - 1TET H12 37 3.934 0.954 2.576 - 1TET H13 38 3.913 0.880 2.238 - 1TET H14 39 3.658 0.778 2.342 - 1TET H15 40 4.061 0.804 2.424 - 1TET H16 41 3.976 0.665 2.354 - 1TET H17 42 3.923 0.739 2.510 - 1TET H18 43 3.656 1.459 2.873 - 1TET H19 44 3.426 1.492 2.867 - 2TET C23 45 3.724 0.731 2.162 - 2TET O3 46 3.823 0.714 2.089 - 2TET C24 47 3.583 0.703 2.129 - 2TET C25 48 3.560 0.620 2.018 - 2TET C26 49 3.432 0.587 1.981 - 2TET C27 50 3.322 0.657 2.041 - 2TET C28 51 3.188 0.636 1.989 - 2TET C29 52 3.072 0.613 2.063 - 2TET C30 53 2.948 0.597 2.006 - 2TET C31 54 2.931 0.612 1.865 - 2TET O4 55 2.803 0.605 1.811 - 2TET C32 56 2.777 0.670 1.687 - 2TET C33 57 3.047 0.631 1.787 - 2TET C34 58 3.173 0.646 1.848 - 2TET C35 59 3.070 0.597 2.213 - 2TET C36 60 2.992 0.677 2.298 - 2TET C37 61 2.990 0.661 2.438 - 2TET C38 62 3.070 0.565 2.498 - 2TET C39 63 3.155 0.488 2.421 - 2TET C40 64 3.153 0.504 2.277 - 2TET C41 65 3.262 0.400 2.489 - 2TET N2 66 3.370 0.362 2.395 - 2TET C42 67 3.200 0.280 2.555 - 2TET C43 68 3.343 0.753 2.146 - 2TET C44 69 3.478 0.777 2.184 - 2TET H20 70 3.640 0.555 1.983 - 2TET H21 71 3.414 0.514 1.903 - 2TET H22 72 2.861 0.594 2.071 - 2TET H23 73 2.669 0.689 1.677 - 2TET H24 74 2.803 0.606 1.602 - 2TET H25 75 2.827 0.766 1.677 - 2TET H26 76 3.048 0.648 1.679 - 2TET H27 77 3.254 0.675 1.783 - 2TET H28 78 2.936 0.755 2.248 - 2TET H29 79 2.935 0.717 2.512 - 2TET H30 80 3.066 0.563 2.606 - 2TET H31 81 3.209 0.437 2.211 - 2TET H32 82 3.305 0.458 2.570 - 2TET H33 83 3.368 0.265 2.361 - 2TET H34 84 3.132 0.306 2.637 - 2TET H35 85 3.278 0.217 2.598 - 2TET H36 86 3.139 0.232 2.478 - 2TET H37 87 3.262 0.807 2.193 - 2TET H38 88 3.496 0.845 2.266 - 3TET C45 89 3.488 0.429 2.379 - 3TET O5 90 3.509 0.534 2.442 - 3TET C46 91 3.580 0.374 2.283 - 3TET C47 92 3.716 0.405 2.291 - 3TET C48 93 3.809 0.358 2.205 - 3TET C49 94 3.769 0.271 2.103 - 3TET C50 95 3.866 0.235 1.999 - 3TET C51 96 3.891 0.102 1.951 - 3TET C52 97 3.986 0.080 1.854 - 3TET C53 98 4.062 0.184 1.791 - 3TET O6 99 4.159 0.147 1.705 - 3TET C54 100 4.221 0.246 1.627 - 3TET C55 101 4.031 0.319 1.827 - 3TET C56 102 3.941 0.337 1.932 - 3TET C57 103 3.820 -0.018 1.998 - 3TET C58 104 3.768 -0.117 1.911 - 3TET C59 105 3.696 -0.230 1.963 - 3TET C60 106 3.687 -0.247 2.103 - 3TET C61 107 3.749 -0.155 2.194 - 3TET C62 108 3.819 -0.046 2.135 - 3TET C63 109 3.741 -0.175 2.343 - 3TET N3 110 3.768 -0.060 2.420 - 3TET C64 111 3.832 -0.286 2.382 - 3TET C65 112 3.633 0.231 2.093 - 3TET C66 113 3.540 0.284 2.181 - 3TET H39 114 3.749 0.473 2.370 - 3TET H40 115 3.909 0.400 2.213 - 3TET H41 116 4.001 -0.020 1.814 - 3TET H42 117 4.275 0.320 1.686 - 3TET H43 118 4.149 0.303 1.565 - 3TET H44 119 4.301 0.198 1.573 - 3TET H45 120 4.086 0.408 1.798 - 3TET H46 121 3.921 0.439 1.963 - 3TET H47 122 3.779 -0.099 1.804 - 3TET H48 123 3.650 -0.303 1.897 - 3TET H49 124 3.622 -0.326 2.140 - 3TET H50 125 3.874 0.025 2.197 - 3TET H51 126 3.638 -0.207 2.362 - 3TET H52 127 3.850 -0.057 2.480 - 3TET H53 128 3.840 -0.306 2.491 - 3TET H54 129 3.930 -0.264 2.338 - 3TET H55 130 3.802 -0.379 2.335 - 3TET H56 131 3.605 0.158 2.018 - 3TET H57 132 3.436 0.251 2.179 - 4TET C67 133 3.674 0.037 2.448 - 4TET O7 134 3.557 0.025 2.408 - 4TET C68 135 3.723 0.149 2.523 - 4TET C69 136 3.630 0.219 2.603 - 4TET C70 137 3.666 0.333 2.677 - 4TET C71 138 3.799 0.372 2.677 - 4TET C72 139 3.836 0.490 2.761 - 4TET C73 140 3.937 0.490 2.863 - 4TET C74 141 3.958 0.608 2.936 - 4TET C75 142 3.876 0.722 2.920 - 4TET O8 143 3.900 0.824 3.010 - 4TET C76 144 3.821 0.942 2.996 - 4TET C77 145 3.779 0.722 2.814 - 4TET C78 146 3.766 0.607 2.736 - 4TET C79 147 4.024 0.377 2.887 - 4TET C80 148 4.164 0.401 2.894 - 4TET C81 149 4.255 0.298 2.904 - 4TET C82 150 4.208 0.169 2.939 - 4TET C83 151 4.071 0.143 2.945 - 4TET C84 152 3.980 0.246 2.909 - 4TET C85 153 4.025 0.000 2.963 - 4TET N4 154 3.970 -0.043 2.840 - 4TET C86 155 3.927 -0.017 3.088 - 4TET C87 156 3.897 0.293 2.617 - 4TET C88 157 3.858 0.183 2.537 - 4TET H58 158 3.527 0.186 2.599 - 4TET H59 159 3.597 0.394 2.734 - 4TET H60 160 4.033 0.619 3.014 - 4TET H61 161 3.825 0.972 2.891 - 4TET H62 162 3.859 1.020 3.063 - 4TET H63 163 3.719 0.926 3.031 - 4TET H64 164 3.716 0.808 2.795 - 4TET H65 165 3.692 0.599 2.656 - 4TET H66 166 4.194 0.506 2.885 - 4TET H67 167 4.359 0.326 2.896 - 4TET H68 168 4.283 0.092 2.956 - 4TET H69 169 3.873 0.230 2.909 - 4TET H70 170 4.115 -0.058 2.985 - 4TET H71 171 3.870 -0.061 2.836 - 4TET H72 172 3.887 -0.117 3.095 - 4TET H73 173 3.836 0.040 3.064 - 4TET H74 174 3.978 0.014 3.180 - 4TET H75 175 4.002 0.319 2.621 - 4TET H76 176 3.932 0.126 2.484 - 5CAP C89 177 3.052 1.432 2.865 - 5CAP O9 178 3.193 1.431 2.832 - 5CAP H77 179 3.034 1.369 2.953 - 5CAP H78 180 2.985 1.396 2.787 - 5CAP H79 181 3.019 1.534 2.887 - 6CAP C90 182 4.273 -0.230 2.585 - 6CAP C91 183 4.256 -0.077 2.612 - 6CAP C92 184 4.205 -0.011 2.486 - 6CAP C93 185 4.387 -0.009 2.648 - 6CAP O10 186 4.176 -0.056 2.732 - 6CAP C94 187 4.042 -0.072 2.725 - 6CAP O11 188 3.973 -0.120 2.637 - 6CAP H80 189 4.369 -0.244 2.533 - 6CAP H81 190 4.192 -0.281 2.532 - 6CAP H82 191 4.290 -0.279 2.681 - 6CAP H83 192 4.285 -0.015 2.412 - 6CAP H84 193 4.180 0.093 2.508 - 6CAP H85 194 4.120 -0.058 2.437 - 6CAP H86 195 4.436 -0.074 2.722 - 6CAP H87 196 4.454 -0.002 2.562 - 6CAP H88 197 4.370 0.087 2.699 - 4.31583 4.31583 4.31583 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 257000.0 - 197 - 1TET C1 1 3.424 1.419 2.216 - 1TET O1 2 3.433 1.343 2.117 - 1TET C2 3 3.480 1.379 2.346 - 1TET C3 4 3.528 1.249 2.370 - 1TET C4 5 3.585 1.220 2.499 - 1TET C5 6 3.594 1.307 2.602 - 1TET C6 7 3.646 1.260 2.730 - 1TET C7 8 3.754 1.175 2.746 - 1TET C8 9 3.792 1.128 2.876 - 1TET C9 10 3.732 1.182 2.988 - 1TET O2 11 3.774 1.135 3.113 - 1TET C10 12 3.716 1.197 3.227 - 1TET C11 13 3.624 1.277 2.974 - 1TET C12 14 3.585 1.312 2.843 - 1TET C13 15 3.842 1.120 2.641 - 1TET C14 16 3.919 1.203 2.557 - 1TET C15 17 3.985 1.153 2.452 - 1TET C16 18 3.981 1.014 2.431 - 1TET C17 19 3.920 0.925 2.516 - 1TET C18 20 3.843 0.983 2.622 - 1TET C19 21 3.935 0.776 2.495 - 1TET N1 22 3.825 0.747 2.404 - 1TET C20 23 3.936 0.693 2.618 - 1TET C21 24 3.551 1.434 2.570 - 1TET C22 25 3.500 1.475 2.449 - 1TET H1 26 3.511 1.170 2.298 - 1TET H2 27 3.614 1.117 2.518 - 1TET H3 28 3.867 1.049 2.890 - 1TET H4 29 3.758 1.161 3.321 - 1TET H5 30 3.607 1.190 3.237 - 1TET H6 31 3.742 1.303 3.222 - 1TET H7 32 3.571 1.310 3.062 - 1TET H8 33 3.501 1.380 2.838 - 1TET H9 34 3.920 1.310 2.568 - 1TET H10 35 4.050 1.213 2.390 - 1TET H11 36 4.041 0.975 2.349 - 1TET H12 37 3.784 0.918 2.685 - 1TET H13 38 4.034 0.755 2.455 - 1TET H14 39 3.729 0.745 2.439 - 1TET H15 40 3.844 0.712 2.674 - 1TET H16 41 4.014 0.724 2.687 - 1TET H17 42 3.946 0.586 2.596 - 1TET H18 43 3.547 1.502 2.655 - 1TET H19 44 3.469 1.579 2.441 - 2TET C23 45 3.824 0.725 2.268 - 2TET O3 46 3.935 0.716 2.211 - 2TET C24 47 3.687 0.729 2.205 - 2TET C25 48 3.665 0.678 2.074 - 2TET C26 49 3.545 0.696 2.009 - 2TET C27 50 3.437 0.755 2.070 - 2TET C28 51 3.305 0.765 2.010 - 2TET C29 52 3.179 0.735 2.080 - 2TET C30 53 3.059 0.765 2.015 - 2TET C31 54 3.051 0.814 1.883 - 2TET O4 55 2.943 0.849 1.812 - 2TET C32 56 2.813 0.808 1.851 - 2TET C33 57 3.174 0.836 1.818 - 2TET C34 58 3.294 0.814 1.882 - 2TET C35 59 3.166 0.685 2.217 - 2TET C36 60 3.084 0.749 2.311 - 2TET C37 61 3.069 0.699 2.437 - 2TET C38 62 3.132 0.580 2.476 - 2TET C39 63 3.221 0.519 2.387 - 2TET C40 64 3.239 0.574 2.257 - 2TET C41 65 3.299 0.403 2.443 - 2TET N2 66 3.417 0.380 2.361 - 2TET C42 67 3.210 0.276 2.448 - 2TET C43 68 3.451 0.806 2.199 - 2TET C44 69 3.574 0.792 2.266 - 2TET H20 70 3.749 0.630 2.024 - 2TET H21 71 3.536 0.666 1.905 - 2TET H22 72 2.968 0.743 2.067 - 2TET H23 73 2.785 0.854 1.946 - 2TET H24 74 2.801 0.700 1.864 - 2TET H25 75 2.743 0.847 1.776 - 2TET H26 76 3.185 0.873 1.716 - 2TET H27 77 3.387 0.835 1.829 - 2TET H28 78 3.024 0.834 2.278 - 2TET H29 79 3.004 0.752 2.507 - 2TET H30 80 3.123 0.557 2.581 - 2TET H31 81 3.301 0.520 2.188 - 2TET H32 82 3.325 0.426 2.547 - 2TET H33 83 3.411 0.306 2.291 - 2TET H34 84 3.130 0.287 2.523 - 2TET H35 85 3.267 0.186 2.473 - 2TET H36 86 3.162 0.261 2.351 - 2TET H37 87 3.371 0.861 2.248 - 2TET H38 88 3.571 0.830 2.367 - 3TET C45 89 3.538 0.442 2.381 - 3TET O5 90 3.550 0.539 2.458 - 3TET C46 91 3.654 0.399 2.301 - 3TET C47 92 3.787 0.423 2.334 - 3TET C48 93 3.889 0.394 2.251 - 3TET C49 94 3.868 0.336 2.130 - 3TET C50 95 3.974 0.298 2.041 - 3TET C51 96 3.972 0.183 1.965 - 3TET C52 97 4.075 0.154 1.875 - 3TET C53 98 4.186 0.234 1.862 - 3TET O6 99 4.291 0.208 1.779 - 3TET C54 100 4.257 0.224 1.640 - 3TET C55 101 4.191 0.349 1.938 - 3TET C56 102 4.085 0.381 2.022 - 3TET C57 103 3.881 0.059 1.987 - 3TET C58 104 3.807 0.011 1.875 - 3TET C59 105 3.737 -0.104 1.900 - 3TET C60 106 3.735 -0.170 2.024 - 3TET C61 107 3.804 -0.125 2.126 - 3TET C62 108 3.882 -0.006 2.108 - 3TET C63 109 3.794 -0.190 2.263 - 3TET N3 110 3.797 -0.093 2.372 - 3TET C64 111 3.918 -0.281 2.279 - 3TET C65 112 3.736 0.311 2.090 - 3TET C66 113 3.631 0.332 2.180 - 3TET H39 114 3.811 0.465 2.431 - 3TET H40 115 3.990 0.413 2.285 - 3TET H41 116 4.078 0.064 1.814 - 3TET H42 117 4.194 0.143 1.603 - 3TET H43 118 4.353 0.230 1.586 - 3TET H44 119 4.201 0.315 1.616 - 3TET H45 120 4.276 0.414 1.931 - 3TET H46 121 4.090 0.478 2.072 - 3TET H47 122 3.798 0.055 1.777 - 3TET H48 123 3.676 -0.152 1.823 - 3TET H49 124 3.664 -0.252 2.027 - 3TET H50 125 3.941 0.023 2.193 - 3TET H51 126 3.704 -0.251 2.272 - 3TET H52 127 3.880 -0.090 2.431 - 3TET H53 128 3.930 -0.296 2.386 - 3TET H54 129 4.013 -0.244 2.239 - 3TET H55 130 3.903 -0.375 2.225 - 3TET H56 131 3.719 0.275 1.989 - 3TET H57 132 3.532 0.302 2.150 - 4TET C67 133 3.692 -0.006 2.402 - 4TET O7 134 3.584 -0.023 2.348 - 4TET C68 135 3.692 0.094 2.507 - 4TET C69 136 3.575 0.143 2.563 - 4TET C70 137 3.577 0.236 2.666 - 4TET C71 138 3.701 0.305 2.698 - 4TET C72 139 3.702 0.411 2.807 - 4TET C73 140 3.793 0.421 2.917 - 4TET C74 141 3.784 0.521 3.014 - 4TET C75 142 3.683 0.620 3.004 - 4TET O8 143 3.690 0.715 3.100 - 4TET C76 144 3.598 0.824 3.099 - 4TET C77 145 3.582 0.608 2.902 - 4TET C78 146 3.595 0.504 2.803 - 4TET C79 147 3.903 0.328 2.934 - 4TET C80 148 4.035 0.376 2.954 - 4TET C81 149 4.139 0.295 2.985 - 4TET C82 150 4.115 0.160 2.986 - 4TET C83 151 3.991 0.105 2.967 - 4TET C84 152 3.887 0.189 2.936 - 4TET C85 153 3.973 -0.046 2.969 - 4TET N4 154 3.924 -0.090 2.837 - 4TET C86 155 3.879 -0.104 3.078 - 4TET C87 156 3.821 0.256 2.636 - 4TET C88 157 3.817 0.149 2.549 - 4TET H58 158 3.481 0.101 2.530 - 4TET H59 159 3.489 0.268 2.721 - 4TET H60 160 3.859 0.537 3.091 - 4TET H61 161 3.605 0.887 3.188 - 4TET H62 162 3.494 0.790 3.094 - 4TET H63 163 3.615 0.885 3.010 - 4TET H64 164 3.503 0.682 2.898 - 4TET H65 165 3.523 0.495 2.723 - 4TET H66 166 4.058 0.482 2.952 - 4TET H67 167 4.242 0.329 2.999 - 4TET H68 168 4.204 0.104 3.015 - 4TET H69 169 3.789 0.147 2.917 - 4TET H70 170 4.074 -0.088 2.981 - 4TET H71 171 3.842 -0.051 2.793 - 4TET H72 172 3.857 -0.209 3.058 - 4TET H73 173 3.783 -0.052 3.078 - 4TET H74 174 3.927 -0.089 3.175 - 4TET H75 175 3.916 0.300 2.665 - 4TET H76 176 3.914 0.111 2.516 - 5CAP C89 177 3.343 1.603 2.089 - 5CAP O9 178 3.377 1.547 2.215 - 5CAP H77 179 3.279 1.537 2.032 - 5CAP H78 180 3.432 1.633 2.032 - 5CAP H79 181 3.278 1.691 2.100 - 6CAP C90 182 4.158 -0.385 2.724 - 6CAP C91 183 4.220 -0.244 2.709 - 6CAP C92 184 4.263 -0.222 2.569 - 6CAP C93 185 4.344 -0.242 2.807 - 6CAP O10 186 4.142 -0.134 2.762 - 6CAP C94 187 4.010 -0.128 2.740 - 6CAP O11 188 3.957 -0.157 2.637 - 6CAP H80 189 4.068 -0.381 2.661 - 6CAP H81 190 4.137 -0.392 2.830 - 6CAP H82 191 4.223 -0.463 2.683 - 6CAP H83 192 4.294 -0.314 2.519 - 6CAP H84 193 4.342 -0.147 2.556 - 6CAP H85 194 4.178 -0.181 2.513 - 6CAP H86 195 4.311 -0.225 2.909 - 6CAP H87 196 4.403 -0.335 2.809 - 6CAP H88 197 4.405 -0.159 2.774 - 4.33431 4.33431 4.33431 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 257800.0 - 197 - 1TET C1 1 3.896 1.494 2.636 - 1TET O1 2 3.947 1.483 2.525 - 1TET C2 3 3.774 1.420 2.668 - 1TET C3 4 3.736 1.312 2.580 - 1TET C4 5 3.630 1.224 2.617 - 1TET C5 6 3.549 1.250 2.732 - 1TET C6 7 3.432 1.161 2.756 - 1TET C7 8 3.438 1.018 2.764 - 1TET C8 9 3.318 0.948 2.775 - 1TET C9 10 3.195 1.013 2.785 - 1TET O2 11 3.081 0.937 2.809 - 1TET C10 12 2.969 1.008 2.868 - 1TET C11 13 3.185 1.150 2.780 - 1TET C12 14 3.304 1.222 2.766 - 1TET C13 15 3.560 0.945 2.730 - 1TET C14 16 3.675 0.975 2.797 - 1TET C15 17 3.789 0.894 2.785 - 1TET C16 18 3.791 0.777 2.713 - 1TET C17 19 3.673 0.744 2.638 - 1TET C18 20 3.561 0.828 2.648 - 1TET C19 21 3.671 0.617 2.557 - 1TET N1 22 3.615 0.638 2.419 - 1TET C20 23 3.593 0.506 2.632 - 1TET C21 24 3.582 1.357 2.810 - 1TET C22 25 3.695 1.435 2.782 - 1TET H1 26 3.800 1.284 2.498 - 1TET H2 27 3.603 1.142 2.553 - 1TET H3 28 3.323 0.841 2.787 - 1TET H4 29 2.896 0.933 2.899 - 1TET H5 30 2.928 1.073 2.790 - 1TET H6 31 2.994 1.064 2.959 - 1TET H7 32 3.087 1.197 2.784 - 1TET H8 33 3.288 1.330 2.757 - 1TET H9 34 3.675 1.054 2.871 - 1TET H10 35 3.879 0.919 2.840 - 1TET H11 36 3.879 0.713 2.711 - 1TET H12 37 3.467 0.800 2.601 - 1TET H13 38 3.774 0.579 2.552 - 1TET H14 39 3.524 0.682 2.411 - 1TET H15 40 3.640 0.483 2.727 - 1TET H16 41 3.600 0.415 2.573 - 1TET H17 42 3.490 0.537 2.651 - 1TET H18 43 3.513 1.377 2.892 - 1TET H19 44 3.726 1.513 2.851 - 2TET C23 45 3.698 0.657 2.308 - 2TET O3 46 3.816 0.633 2.314 - 2TET C24 47 3.635 0.716 2.188 - 2TET C25 48 3.664 0.667 2.062 - 2TET C26 49 3.593 0.711 1.945 - 2TET C27 50 3.492 0.799 1.953 - 2TET C28 51 3.425 0.847 1.828 - 2TET C29 52 3.284 0.852 1.812 - 2TET C30 53 3.233 0.899 1.686 - 2TET C31 54 3.317 0.943 1.585 - 2TET O4 55 3.256 0.998 1.473 - 2TET C32 56 3.332 1.083 1.389 - 2TET C33 57 3.451 0.933 1.607 - 2TET C34 58 3.506 0.880 1.720 - 2TET C35 59 3.185 0.813 1.914 - 2TET C36 60 3.079 0.900 1.957 - 2TET C37 61 2.991 0.863 2.059 - 2TET C38 62 3.000 0.739 2.121 - 2TET C39 63 3.097 0.643 2.074 - 2TET C40 64 3.187 0.682 1.971 - 2TET C41 65 3.091 0.504 2.134 - 2TET N2 66 3.218 0.431 2.113 - 2TET C42 67 2.983 0.426 2.059 - 2TET C43 68 3.457 0.855 2.080 - 2TET C44 69 3.527 0.811 2.196 - 2TET H20 70 3.730 0.581 2.059 - 2TET H21 71 3.619 0.667 1.850 - 2TET H22 72 3.126 0.909 1.672 - 2TET H23 73 3.265 1.157 1.345 - 2TET H24 74 3.381 1.026 1.310 - 2TET H25 75 3.408 1.144 1.441 - 2TET H26 76 3.523 0.975 1.538 - 2TET H27 77 3.614 0.883 1.716 - 2TET H28 78 3.072 0.998 1.909 - 2TET H29 79 2.911 0.932 2.088 - 2TET H30 80 2.936 0.707 2.202 - 2TET H31 81 3.263 0.610 1.943 - 2TET H32 82 3.068 0.513 2.241 - 2TET H33 83 3.232 0.379 2.026 - 2TET H34 84 2.881 0.456 2.084 - 2TET H35 85 2.983 0.319 2.085 - 2TET H36 86 3.012 0.437 1.954 - 2TET H37 87 3.383 0.935 2.082 - 2TET H38 88 3.504 0.862 2.289 - 3TET C45 89 3.330 0.444 2.199 - 3TET O5 90 3.325 0.517 2.298 - 3TET C46 91 3.460 0.375 2.166 - 3TET C47 92 3.554 0.353 2.269 - 3TET C48 93 3.673 0.281 2.245 - 3TET C49 94 3.701 0.244 2.115 - 3TET C50 95 3.826 0.166 2.088 - 3TET C51 96 3.852 0.036 2.135 - 3TET C52 97 3.977 -0.027 2.111 - 3TET C53 98 4.081 0.042 2.048 - 3TET O6 99 4.193 -0.031 2.021 - 3TET C54 100 4.320 0.044 2.018 - 3TET C55 101 4.055 0.174 2.000 - 3TET C56 102 3.931 0.228 2.017 - 3TET C57 103 3.748 -0.045 2.192 - 3TET C58 104 3.625 -0.056 2.129 - 3TET C59 105 3.518 -0.116 2.191 - 3TET C60 106 3.533 -0.181 2.314 - 3TET C61 107 3.658 -0.172 2.384 - 3TET C62 108 3.758 -0.100 2.320 - 3TET C63 109 3.678 -0.224 2.527 - 3TET N3 110 3.725 -0.116 2.613 - 3TET C64 111 3.782 -0.333 2.527 - 3TET C65 112 3.618 0.282 2.009 - 3TET C66 113 3.501 0.343 2.040 - 3TET H39 114 3.534 0.381 2.372 - 3TET H40 115 3.743 0.253 2.325 - 3TET H41 116 3.983 -0.130 2.150 - 3TET H42 117 4.324 0.103 2.111 - 3TET H43 118 4.324 0.105 1.927 - 3TET H44 119 4.405 -0.023 2.006 - 3TET H45 120 4.132 0.235 1.953 - 3TET H46 121 3.910 0.326 1.977 - 3TET H47 122 3.609 -0.008 2.033 - 3TET H48 123 3.430 -0.132 2.129 - 3TET H49 124 3.452 -0.234 2.363 - 3TET H50 125 3.851 -0.093 2.375 - 3TET H51 126 3.588 -0.275 2.567 - 3TET H52 127 3.821 -0.085 2.600 - 3TET H53 128 3.867 -0.304 2.465 - 3TET H54 129 3.739 -0.423 2.479 - 3TET H55 130 3.811 -0.364 2.628 - 3TET H56 131 3.646 0.267 1.906 - 3TET H57 132 3.440 0.358 1.951 - 4TET C67 133 3.658 -0.048 2.710 - 4TET O7 134 3.553 -0.091 2.754 - 4TET C68 135 3.718 0.073 2.769 - 4TET C69 136 3.682 0.124 2.895 - 4TET C70 137 3.742 0.236 2.948 - 4TET C71 138 3.839 0.310 2.877 - 4TET C72 139 3.903 0.435 2.940 - 4TET C73 140 4.048 0.452 2.952 - 4TET C74 141 4.093 0.570 3.005 - 4TET C75 142 4.009 0.683 3.047 - 4TET O8 143 4.077 0.784 3.110 - 4TET C76 144 4.001 0.855 3.206 - 4TET C77 145 3.873 0.657 3.028 - 4TET C78 146 3.819 0.542 2.980 - 4TET C79 147 4.151 0.355 2.904 - 4TET C80 148 4.267 0.398 2.843 - 4TET C81 149 4.363 0.302 2.811 - 4TET C82 150 4.335 0.162 2.831 - 4TET C83 151 4.219 0.121 2.888 - 4TET C84 152 4.131 0.218 2.935 - 4TET C85 153 4.201 -0.027 2.905 - 4TET N4 154 4.099 -0.066 2.808 - 4TET C86 155 4.171 -0.070 3.048 - 4TET C87 156 3.864 0.260 2.744 - 4TET C88 157 3.814 0.150 2.692 - 4TET H58 158 3.604 0.077 2.954 - 4TET H59 159 3.706 0.271 3.045 - 4TET H60 160 4.201 0.584 3.017 - 4TET H61 161 3.950 0.788 3.276 - 4TET H62 162 3.921 0.908 3.153 - 4TET H63 163 4.058 0.929 3.264 - 4TET H64 164 3.804 0.732 3.064 - 4TET H65 165 3.712 0.531 2.970 - 4TET H66 166 4.290 0.501 2.817 - 4TET H67 167 4.456 0.338 2.766 - 4TET H68 168 4.401 0.082 2.800 - 4TET H69 169 4.044 0.190 2.993 - 4TET H70 170 4.293 -0.078 2.878 - 4TET H71 171 4.002 -0.068 2.839 - 4TET H72 172 4.249 -0.043 3.119 - 4TET H73 173 4.180 -0.179 3.048 - 4TET H74 174 4.074 -0.035 3.085 - 4TET H75 175 3.929 0.319 2.680 - 4TET H76 176 3.834 0.124 2.588 - 5CAP C89 177 4.065 1.643 2.727 - 5CAP O9 178 3.934 1.581 2.735 - 5CAP H77 179 4.138 1.566 2.696 - 5CAP H78 180 4.095 1.697 2.817 - 5CAP H79 181 4.061 1.722 2.652 - 6CAP C90 182 4.238 -0.151 2.400 - 6CAP C91 183 4.265 -0.024 2.481 - 6CAP C92 184 4.194 0.097 2.416 - 6CAP C93 185 4.420 -0.009 2.474 - 6CAP O10 186 4.240 -0.037 2.623 - 6CAP C94 187 4.112 -0.059 2.671 - 6CAP O11 188 4.013 -0.086 2.602 - 6CAP H80 189 4.272 -0.241 2.451 - 6CAP H81 190 4.302 -0.139 2.311 - 6CAP H82 191 4.133 -0.152 2.370 - 6CAP H83 192 4.092 0.071 2.383 - 6CAP H84 193 4.242 0.122 2.322 - 6CAP H85 194 4.198 0.183 2.483 - 6CAP H86 195 4.457 -0.003 2.370 - 6CAP H87 196 4.449 0.083 2.526 - 6CAP H88 197 4.468 -0.097 2.518 - 4.30931 4.30931 4.30931 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258000.0 - 197 - 1TET C1 1 3.942 1.473 2.645 - 1TET O1 2 4.001 1.448 2.538 - 1TET C2 3 3.826 1.389 2.680 - 1TET C3 4 3.788 1.282 2.594 - 1TET C4 5 3.676 1.201 2.623 - 1TET C5 6 3.593 1.225 2.732 - 1TET C6 7 3.463 1.153 2.755 - 1TET C7 8 3.451 1.005 2.752 - 1TET C8 9 3.328 0.947 2.763 - 1TET C9 10 3.209 1.024 2.769 - 1TET O2 11 3.084 0.955 2.764 - 1TET C10 12 2.961 1.026 2.772 - 1TET C11 13 3.219 1.163 2.771 - 1TET C12 14 3.346 1.227 2.763 - 1TET C13 15 3.568 0.911 2.740 - 1TET C14 16 3.685 0.929 2.815 - 1TET C15 17 3.792 0.842 2.803 - 1TET C16 18 3.788 0.733 2.723 - 1TET C17 19 3.675 0.710 2.641 - 1TET C18 20 3.561 0.793 2.659 - 1TET C19 21 3.663 0.580 2.558 - 1TET N1 22 3.600 0.601 2.427 - 1TET C20 23 3.579 0.478 2.652 - 1TET C21 24 3.637 1.328 2.823 - 1TET C22 25 3.746 1.414 2.796 - 1TET H1 26 3.839 1.257 2.501 - 1TET H2 27 3.652 1.123 2.552 - 1TET H3 28 3.317 0.842 2.781 - 1TET H4 29 2.947 1.090 2.685 - 1TET H5 30 2.962 1.087 2.863 - 1TET H6 31 2.876 0.957 2.777 - 1TET H7 32 3.130 1.225 2.766 - 1TET H8 33 3.351 1.335 2.755 - 1TET H9 34 3.708 1.015 2.878 - 1TET H10 35 3.882 0.853 2.863 - 1TET H11 36 3.872 0.664 2.719 - 1TET H12 37 3.477 0.767 2.597 - 1TET H13 38 3.764 0.540 2.544 - 1TET H14 39 3.499 0.616 2.421 - 1TET H15 40 3.615 0.490 2.755 - 1TET H16 41 3.605 0.377 2.620 - 1TET H17 42 3.471 0.499 2.645 - 1TET H18 43 3.583 1.339 2.917 - 1TET H19 44 3.769 1.482 2.877 - 2TET C23 45 3.668 0.609 2.302 - 2TET O3 46 3.785 0.573 2.291 - 2TET C24 47 3.602 0.680 2.192 - 2TET C25 48 3.655 0.662 2.058 - 2TET C26 49 3.598 0.727 1.948 - 2TET C27 50 3.475 0.797 1.965 - 2TET C28 51 3.409 0.866 1.848 - 2TET C29 52 3.267 0.887 1.832 - 2TET C30 53 3.229 0.957 1.716 - 2TET C31 54 3.309 1.003 1.617 - 2TET O4 55 3.256 1.081 1.515 - 2TET C32 56 3.337 1.095 1.399 - 2TET C33 57 3.450 0.975 1.633 - 2TET C34 58 3.497 0.910 1.745 - 2TET C35 59 3.163 0.836 1.921 - 2TET C36 60 3.069 0.921 1.979 - 2TET C37 61 2.973 0.869 2.071 - 2TET C38 62 2.973 0.729 2.104 - 2TET C39 63 3.067 0.645 2.043 - 2TET C40 64 3.152 0.698 1.949 - 2TET C41 65 3.076 0.498 2.080 - 2TET N2 66 3.211 0.443 2.070 - 2TET C42 67 2.984 0.418 1.991 - 2TET C43 68 3.423 0.811 2.094 - 2TET C44 69 3.487 0.757 2.206 - 2TET H20 70 3.738 0.594 2.043 - 2TET H21 71 3.657 0.718 1.857 - 2TET H22 72 3.123 0.971 1.698 - 2TET H23 73 3.353 0.999 1.351 - 2TET H24 74 3.434 1.141 1.419 - 2TET H25 75 3.292 1.158 1.322 - 2TET H26 76 3.525 1.011 1.563 - 2TET H27 77 3.604 0.900 1.758 - 2TET H28 78 3.072 1.027 1.959 - 2TET H29 79 2.898 0.929 2.122 - 2TET H30 80 2.902 0.692 2.177 - 2TET H31 81 3.228 0.636 1.902 - 2TET H32 82 3.049 0.488 2.185 - 2TET H33 83 3.250 0.433 1.976 - 2TET H34 84 2.875 0.436 1.993 - 2TET H35 85 2.994 0.311 2.013 - 2TET H36 86 3.019 0.433 1.888 - 2TET H37 87 3.334 0.872 2.105 - 2TET H38 88 3.435 0.770 2.300 - 3TET C45 89 3.301 0.430 2.179 - 3TET O5 90 3.264 0.460 2.290 - 3TET C46 91 3.437 0.371 2.159 - 3TET C47 92 3.510 0.324 2.268 - 3TET C48 93 3.641 0.276 2.258 - 3TET C49 94 3.704 0.273 2.126 - 3TET C50 95 3.829 0.209 2.100 - 3TET C51 96 3.863 0.079 2.149 - 3TET C52 97 3.994 0.028 2.119 - 3TET C53 98 4.090 0.092 2.037 - 3TET O6 99 4.211 0.026 2.013 - 3TET C54 100 4.274 0.057 1.889 - 3TET C55 101 4.057 0.220 2.001 - 3TET C56 102 3.933 0.280 2.028 - 3TET C57 103 3.769 -0.010 2.210 - 3TET C58 104 3.643 -0.045 2.150 - 3TET C59 105 3.558 -0.135 2.212 - 3TET C60 106 3.599 -0.198 2.331 - 3TET C61 107 3.718 -0.164 2.393 - 3TET C62 108 3.807 -0.075 2.331 - 3TET C63 109 3.749 -0.229 2.525 - 3TET N3 110 3.790 -0.134 2.622 - 3TET C64 111 3.844 -0.345 2.518 - 3TET C65 112 3.629 0.322 2.016 - 3TET C66 113 3.498 0.371 2.032 - 3TET H39 114 3.470 0.327 2.369 - 3TET H40 115 3.702 0.241 2.341 - 3TET H41 116 4.021 -0.073 2.147 - 3TET H42 117 4.312 0.160 1.894 - 3TET H43 118 4.199 0.045 1.811 - 3TET H44 119 4.358 -0.009 1.865 - 3TET H45 120 4.141 0.272 1.953 - 3TET H46 121 3.909 0.375 1.984 - 3TET H47 122 3.616 0.005 2.056 - 3TET H48 123 3.468 -0.162 2.158 - 3TET H49 124 3.536 -0.271 2.380 - 3TET H50 125 3.903 -0.057 2.377 - 3TET H51 126 3.652 -0.269 2.555 - 3TET H52 127 3.882 -0.090 2.612 - 3TET H53 128 3.947 -0.309 2.517 - 3TET H54 129 3.823 -0.412 2.435 - 3TET H55 130 3.836 -0.406 2.608 - 3TET H56 131 3.676 0.322 1.919 - 3TET H57 132 3.444 0.411 1.946 - 4TET C67 133 3.709 -0.066 2.715 - 4TET O7 134 3.606 -0.125 2.744 - 4TET C68 135 3.747 0.052 2.784 - 4TET C69 136 3.701 0.073 2.918 - 4TET C70 137 3.729 0.196 2.976 - 4TET C71 138 3.804 0.299 2.915 - 4TET C72 139 3.826 0.429 2.981 - 4TET C73 140 3.955 0.479 2.992 - 4TET C74 141 3.970 0.605 3.053 - 4TET C75 142 3.860 0.682 3.096 - 4TET O8 143 3.868 0.818 3.135 - 4TET C76 144 3.969 0.841 3.238 - 4TET C77 145 3.736 0.629 3.092 - 4TET C78 146 3.716 0.503 3.033 - 4TET C79 147 4.076 0.415 2.926 - 4TET C80 148 4.161 0.496 2.856 - 4TET C81 149 4.273 0.438 2.796 - 4TET C82 150 4.299 0.297 2.806 - 4TET C83 151 4.205 0.217 2.870 - 4TET C84 152 4.100 0.277 2.940 - 4TET C85 153 4.228 0.068 2.886 - 4TET N4 154 4.135 0.005 2.799 - 4TET C86 155 4.216 0.008 3.033 - 4TET C87 156 3.838 0.275 2.778 - 4TET C88 157 3.823 0.146 2.721 - 4TET H58 158 3.639 -0.002 2.967 - 4TET H59 159 3.697 0.204 3.080 - 4TET H60 160 4.063 0.659 3.040 - 4TET H61 161 4.065 0.873 3.195 - 4TET H62 162 3.984 0.753 3.301 - 4TET H63 163 3.934 0.921 3.302 - 4TET H64 164 3.650 0.688 3.121 - 4TET H65 165 3.613 0.474 3.017 - 4TET H66 166 4.138 0.600 2.836 - 4TET H67 167 4.324 0.509 2.731 - 4TET H68 168 4.386 0.262 2.752 - 4TET H69 169 4.034 0.224 3.007 - 4TET H70 170 4.331 0.045 2.858 - 4TET H71 171 4.042 0.048 2.800 - 4TET H72 172 4.291 0.053 3.099 - 4TET H73 173 4.223 -0.101 3.032 - 4TET H74 174 4.118 0.038 3.074 - 4TET H75 175 3.900 0.347 2.724 - 4TET H76 176 3.854 0.131 2.617 - 5CAP C89 177 4.076 1.669 2.690 - 5CAP O9 178 3.964 1.583 2.728 - 5CAP H77 179 4.170 1.614 2.696 - 5CAP H78 180 4.078 1.753 2.760 - 5CAP H79 181 4.069 1.700 2.585 - 6CAP C90 182 4.250 -0.249 2.468 - 6CAP C91 183 4.308 -0.102 2.493 - 6CAP C92 184 4.260 0.003 2.396 - 6CAP C93 185 4.464 -0.107 2.488 - 6CAP O10 186 4.280 -0.072 2.630 - 6CAP C94 187 4.161 -0.053 2.676 - 6CAP O11 188 4.055 -0.084 2.619 - 6CAP H80 189 4.150 -0.235 2.427 - 6CAP H81 190 4.243 -0.301 2.565 - 6CAP H82 191 4.309 -0.303 2.394 - 6CAP H83 192 4.304 -0.024 2.299 - 6CAP H84 193 4.285 0.106 2.421 - 6CAP H85 194 4.154 -0.011 2.376 - 6CAP H86 195 4.491 -0.133 2.385 - 6CAP H87 196 4.517 -0.015 2.515 - 6CAP H88 197 4.501 -0.188 2.552 - 4.32091 4.32091 4.32091 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 259000.0 - 197 - 1TET C1 1 3.653 1.059 2.090 - 1TET O1 2 3.545 1.052 2.028 - 1TET C2 3 3.643 1.111 2.223 - 1TET C3 4 3.754 1.149 2.298 - 1TET C4 5 3.738 1.220 2.415 - 1TET C5 6 3.615 1.233 2.478 - 1TET C6 7 3.603 1.285 2.617 - 1TET C7 8 3.699 1.252 2.718 - 1TET C8 9 3.689 1.300 2.849 - 1TET C9 10 3.586 1.392 2.874 - 1TET O2 11 3.576 1.436 3.002 - 1TET C10 12 3.464 1.517 3.051 - 1TET C11 13 3.495 1.422 2.779 - 1TET C12 14 3.497 1.365 2.655 - 1TET C13 15 3.808 1.163 2.695 - 1TET C14 16 3.940 1.209 2.701 - 1TET C15 17 4.042 1.118 2.677 - 1TET C16 18 4.015 0.991 2.638 - 1TET C17 19 3.886 0.944 2.638 - 1TET C18 20 3.783 1.030 2.662 - 1TET C19 21 3.856 0.802 2.600 - 1TET N1 22 3.745 0.784 2.500 - 1TET C20 23 3.820 0.715 2.725 - 1TET C21 24 3.504 1.189 2.405 - 1TET C22 25 3.520 1.122 2.285 - 1TET H1 26 3.858 1.138 2.270 - 1TET H2 27 3.824 1.267 2.462 - 1TET H3 28 3.754 1.273 2.931 - 1TET H4 29 3.477 1.620 3.016 - 1TET H5 30 3.465 1.517 3.161 - 1TET H6 31 3.364 1.479 3.030 - 1TET H7 32 3.410 1.487 2.797 - 1TET H8 33 3.421 1.396 2.583 - 1TET H9 34 3.961 1.312 2.727 - 1TET H10 35 4.147 1.150 2.679 - 1TET H11 36 4.102 0.931 2.612 - 1TET H12 37 3.678 1.004 2.652 - 1TET H13 38 3.946 0.758 2.557 - 1TET H14 39 3.652 0.772 2.541 - 1TET H15 40 3.803 0.610 2.695 - 1TET H16 41 3.736 0.751 2.785 - 1TET H17 42 3.904 0.724 2.795 - 1TET H18 43 3.404 1.200 2.448 - 1TET H19 44 3.425 1.090 2.245 - 2TET C23 45 3.759 0.749 2.368 - 2TET O3 46 3.876 0.743 2.324 - 2TET C24 47 3.641 0.736 2.284 - 2TET C25 48 3.649 0.673 2.155 - 2TET C26 49 3.532 0.672 2.070 - 2TET C27 50 3.411 0.733 2.112 - 2TET C28 51 3.292 0.736 2.019 - 2TET C29 52 3.161 0.706 2.061 - 2TET C30 53 3.060 0.708 1.967 - 2TET C31 54 3.078 0.729 1.832 - 2TET O4 55 2.959 0.736 1.752 - 2TET C32 56 2.986 0.725 1.614 - 2TET C33 57 3.208 0.773 1.797 - 2TET C34 58 3.311 0.777 1.887 - 2TET C35 59 3.127 0.654 2.195 - 2TET C36 60 3.025 0.709 2.272 - 2TET C37 61 2.985 0.647 2.391 - 2TET C38 62 3.048 0.532 2.437 - 2TET C39 63 3.156 0.478 2.362 - 2TET C40 64 3.193 0.535 2.239 - 2TET C41 65 3.235 0.358 2.412 - 2TET N2 66 3.365 0.339 2.360 - 2TET C42 67 3.146 0.238 2.375 - 2TET C43 68 3.407 0.796 2.241 - 2TET C44 69 3.519 0.795 2.319 - 2TET H20 70 3.739 0.623 2.119 - 2TET H21 71 3.544 0.623 1.974 - 2TET H22 72 2.960 0.677 1.997 - 2TET H23 73 3.020 0.825 1.586 - 2TET H24 74 2.893 0.693 1.564 - 2TET H25 75 3.064 0.655 1.583 - 2TET H26 76 3.230 0.803 1.695 - 2TET H27 77 3.408 0.805 1.850 - 2TET H28 78 2.970 0.794 2.233 - 2TET H29 79 2.911 0.683 2.463 - 2TET H30 80 3.035 0.496 2.538 - 2TET H31 81 3.277 0.499 2.181 - 2TET H32 82 3.246 0.365 2.521 - 2TET H33 83 3.379 0.278 2.279 - 2TET H34 84 3.142 0.234 2.265 - 2TET H35 85 3.048 0.239 2.421 - 2TET H36 86 3.197 0.146 2.404 - 2TET H37 87 3.315 0.842 2.274 - 2TET H38 88 3.522 0.847 2.415 - 3TET C45 89 3.479 0.404 2.394 - 3TET O5 90 3.474 0.476 2.490 - 3TET C46 91 3.603 0.393 2.313 - 3TET C47 92 3.602 0.341 2.180 - 3TET C48 93 3.723 0.324 2.120 - 3TET C49 94 3.848 0.354 2.180 - 3TET C50 95 3.974 0.341 2.101 - 3TET C51 96 4.018 0.221 2.036 - 3TET C52 97 4.141 0.226 1.967 - 3TET C53 98 4.231 0.334 1.972 - 3TET O6 99 4.353 0.339 1.916 - 3TET C54 100 4.409 0.236 1.830 - 3TET C55 101 4.189 0.448 2.037 - 3TET C56 102 4.063 0.451 2.097 - 3TET C57 103 3.936 0.099 2.046 - 3TET C58 104 3.890 0.039 1.927 - 3TET C59 105 3.812 -0.080 1.928 - 3TET C60 106 3.786 -0.143 2.051 - 3TET C61 107 3.825 -0.085 2.166 - 3TET C62 108 3.905 0.033 2.169 - 3TET C63 109 3.770 -0.142 2.295 - 3TET N3 110 3.762 -0.053 2.412 - 3TET C64 111 3.849 -0.265 2.333 - 3TET C65 112 3.842 0.413 2.307 - 3TET C66 113 3.724 0.426 2.371 - 3TET H39 114 3.508 0.321 2.130 - 3TET H40 115 3.728 0.293 2.016 - 3TET H41 116 4.171 0.130 1.929 - 3TET H42 117 4.378 0.252 1.727 - 3TET H43 118 4.380 0.136 1.863 - 3TET H44 119 4.517 0.245 1.835 - 3TET H45 120 4.253 0.536 2.032 - 3TET H46 121 4.027 0.541 2.147 - 3TET H47 122 3.903 0.095 1.835 - 3TET H48 123 3.770 -0.126 1.839 - 3TET H49 124 3.723 -0.231 2.046 - 3TET H50 125 3.938 0.067 2.267 - 3TET H51 126 3.671 -0.180 2.268 - 3TET H52 127 3.833 -0.065 2.485 - 3TET H53 128 3.832 -0.340 2.256 - 3TET H54 129 3.817 -0.306 2.430 - 3TET H55 130 3.955 -0.239 2.326 - 3TET H56 131 3.935 0.454 2.347 - 3TET H57 132 3.734 0.473 2.469 - 4TET C67 133 3.662 0.043 2.439 - 4TET O7 134 3.560 0.045 2.368 - 4TET C68 135 3.677 0.128 2.558 - 4TET C69 136 3.797 0.191 2.586 - 4TET C70 137 3.801 0.289 2.688 - 4TET C71 138 3.687 0.319 2.759 - 4TET C72 139 3.679 0.423 2.866 - 4TET C73 140 3.783 0.449 2.962 - 4TET C74 141 3.777 0.559 3.046 - 4TET C75 142 3.659 0.637 3.055 - 4TET O8 143 3.665 0.743 3.140 - 4TET C76 144 3.609 0.870 3.095 - 4TET C77 145 3.552 0.611 2.962 - 4TET C78 146 3.565 0.502 2.876 - 4TET C79 147 3.904 0.359 2.979 - 4TET C80 148 4.028 0.423 2.973 - 4TET C81 149 4.141 0.339 2.986 - 4TET C82 150 4.124 0.196 2.992 - 4TET C83 151 3.998 0.132 2.989 - 4TET C84 152 3.891 0.222 2.984 - 4TET C85 153 3.971 -0.014 2.977 - 4TET N4 154 3.912 -0.038 2.839 - 4TET C86 155 3.877 -0.071 3.082 - 4TET C87 156 3.565 0.251 2.728 - 4TET C88 157 3.560 0.154 2.630 - 4TET H58 158 3.884 0.169 2.525 - 4TET H59 159 3.896 0.336 2.708 - 4TET H60 160 3.855 0.577 3.119 - 4TET H61 161 3.646 0.959 3.147 - 4TET H62 162 3.499 0.872 3.103 - 4TET H63 163 3.629 0.889 2.990 - 4TET H64 164 3.463 0.672 2.955 - 4TET H65 165 3.480 0.495 2.808 - 4TET H66 166 4.039 0.531 2.967 - 4TET H67 167 4.239 0.385 2.981 - 4TET H68 168 4.216 0.138 2.996 - 4TET H69 169 3.791 0.179 2.976 - 4TET H70 170 4.070 -0.058 2.991 - 4TET H71 171 3.842 0.027 2.804 - 4TET H72 172 3.856 -0.178 3.074 - 4TET H73 173 3.783 -0.014 3.088 - 4TET H74 174 3.925 -0.071 3.180 - 4TET H75 175 3.476 0.259 2.790 - 4TET H76 176 3.468 0.099 2.618 - 5CAP C89 177 3.769 0.944 1.919 - 5CAP O9 178 3.771 1.025 2.030 - 5CAP H77 179 3.867 0.895 1.917 - 5CAP H78 180 3.759 1.002 1.826 - 5CAP H79 181 3.692 0.868 1.929 - 6CAP C90 182 4.343 -0.191 2.728 - 6CAP C91 183 4.216 -0.149 2.664 - 6CAP C92 184 4.192 -0.265 2.571 - 6CAP C93 185 4.243 -0.013 2.592 - 6CAP O10 186 4.120 -0.136 2.769 - 6CAP C94 187 3.991 -0.095 2.739 - 6CAP O11 188 3.929 -0.128 2.641 - 6CAP H80 189 4.332 -0.295 2.763 - 6CAP H81 190 4.366 -0.125 2.812 - 6CAP H82 191 4.425 -0.187 2.655 - 6CAP H83 192 4.279 -0.282 2.508 - 6CAP H84 193 4.105 -0.249 2.505 - 6CAP H85 194 4.174 -0.363 2.615 - 6CAP H86 195 4.253 0.072 2.661 - 6CAP H87 196 4.334 -0.018 2.531 - 6CAP H88 197 4.159 0.009 2.526 - 4.31602 4.31602 4.31602 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 261400.0 - 197 - 1TET C1 1 3.811 1.065 2.018 - 1TET O1 2 3.721 1.043 1.937 - 1TET C2 3 3.783 1.131 2.147 - 1TET C3 4 3.885 1.164 2.242 - 1TET C4 5 3.842 1.218 2.365 - 1TET C5 6 3.710 1.243 2.402 - 1TET C6 7 3.673 1.295 2.539 - 1TET C7 8 3.735 1.251 2.660 - 1TET C8 9 3.694 1.313 2.780 - 1TET C9 10 3.603 1.418 2.791 - 1TET O2 11 3.570 1.456 2.920 - 1TET C10 12 3.444 1.521 2.927 - 1TET C11 13 3.549 1.472 2.668 - 1TET C12 14 3.586 1.404 2.552 - 1TET C13 15 3.828 1.134 2.663 - 1TET C14 16 3.948 1.148 2.727 - 1TET C15 17 4.046 1.044 2.728 - 1TET C16 18 4.013 0.911 2.684 - 1TET C17 19 3.888 0.892 2.627 - 1TET C18 20 3.804 1.006 2.604 - 1TET C19 21 3.853 0.752 2.572 - 1TET N1 22 3.739 0.762 2.473 - 1TET C20 23 3.800 0.675 2.690 - 1TET C21 24 3.611 1.209 2.312 - 1TET C22 25 3.649 1.156 2.190 - 1TET H1 26 3.991 1.166 2.221 - 1TET H2 27 3.918 1.250 2.436 - 1TET H3 28 3.734 1.275 2.874 - 1TET H4 29 3.361 1.455 2.899 - 1TET H5 30 3.436 1.611 2.866 - 1TET H6 31 3.432 1.540 3.034 - 1TET H7 32 3.485 1.559 2.669 - 1TET H8 33 3.555 1.442 2.455 - 1TET H9 34 3.987 1.239 2.773 - 1TET H10 35 4.146 1.058 2.769 - 1TET H11 36 4.095 0.840 2.678 - 1TET H12 37 3.706 1.001 2.558 - 1TET H13 38 3.941 0.702 2.529 - 1TET H14 39 3.650 0.725 2.505 - 1TET H15 40 3.786 0.571 2.661 - 1TET H16 41 3.698 0.705 2.718 - 1TET H17 42 3.861 0.691 2.780 - 1TET H18 43 3.506 1.214 2.340 - 1TET H19 44 3.566 1.137 2.122 - 2TET C23 45 3.747 0.793 2.336 - 2TET O3 46 3.860 0.816 2.288 - 2TET C24 47 3.629 0.781 2.245 - 2TET C25 48 3.639 0.748 2.107 - 2TET C26 49 3.524 0.730 2.029 - 2TET C27 50 3.396 0.740 2.085 - 2TET C28 51 3.280 0.722 2.003 - 2TET C29 52 3.152 0.664 2.036 - 2TET C30 53 3.045 0.658 1.943 - 2TET C31 54 3.061 0.712 1.813 - 2TET O4 55 2.966 0.722 1.710 - 2TET C32 56 2.829 0.713 1.748 - 2TET C33 57 3.182 0.769 1.781 - 2TET C34 58 3.287 0.776 1.869 - 2TET C35 59 3.121 0.607 2.171 - 2TET C36 60 2.996 0.629 2.236 - 2TET C37 61 2.970 0.578 2.362 - 2TET C38 62 3.061 0.492 2.427 - 2TET C39 63 3.177 0.454 2.362 - 2TET C40 64 3.207 0.511 2.230 - 2TET C41 65 3.261 0.353 2.435 - 2TET N2 66 3.395 0.336 2.371 - 2TET C42 67 3.206 0.210 2.442 - 2TET C43 68 3.384 0.779 2.220 - 2TET C44 69 3.498 0.806 2.303 - 2TET H20 70 3.736 0.733 2.061 - 2TET H21 71 3.536 0.690 1.929 - 2TET H22 72 2.946 0.619 1.968 - 2TET H23 73 2.810 0.799 1.814 - 2TET H24 74 2.810 0.621 1.802 - 2TET H25 75 2.767 0.720 1.658 - 2TET H26 76 3.203 0.822 1.688 - 2TET H27 77 3.379 0.825 1.838 - 2TET H28 78 2.923 0.695 2.190 - 2TET H29 79 2.873 0.601 2.408 - 2TET H30 80 3.025 0.452 2.521 - 2TET H31 81 3.295 0.482 2.172 - 2TET H32 82 3.273 0.388 2.538 - 2TET H33 83 3.405 0.264 2.299 - 2TET H34 84 3.104 0.214 2.481 - 2TET H35 85 3.261 0.139 2.506 - 2TET H36 86 3.196 0.166 2.342 - 2TET H37 87 3.286 0.790 2.265 - 2TET H38 88 3.495 0.836 2.408 - 3TET C45 89 3.503 0.425 2.394 - 3TET O5 90 3.495 0.501 2.492 - 3TET C46 91 3.618 0.420 2.304 - 3TET C47 92 3.606 0.386 2.168 - 3TET C48 93 3.720 0.379 2.086 - 3TET C49 94 3.847 0.403 2.139 - 3TET C50 95 3.969 0.389 2.054 - 3TET C51 96 4.013 0.275 1.992 - 3TET C52 97 4.130 0.277 1.912 - 3TET C53 98 4.208 0.385 1.897 - 3TET O6 99 4.321 0.360 1.818 - 3TET C54 100 4.413 0.470 1.799 - 3TET C55 101 4.166 0.501 1.957 - 3TET C56 102 4.053 0.500 2.036 - 3TET C57 103 3.951 0.147 2.006 - 3TET C58 104 3.924 0.055 1.892 - 3TET C59 105 3.874 -0.071 1.915 - 3TET C60 106 3.840 -0.111 2.046 - 3TET C61 107 3.873 -0.033 2.154 - 3TET C62 108 3.924 0.098 2.136 - 3TET C63 109 3.840 -0.096 2.290 - 3TET N3 110 3.831 0.004 2.403 - 3TET C64 111 3.953 -0.193 2.330 - 3TET C65 112 3.861 0.430 2.276 - 3TET C66 113 3.748 0.444 2.355 - 3TET H39 114 3.506 0.373 2.127 - 3TET H40 115 3.715 0.345 1.983 - 3TET H41 116 4.158 0.190 1.852 - 3TET H42 117 4.464 0.455 1.704 - 3TET H43 118 4.481 0.482 1.884 - 3TET H44 119 4.352 0.560 1.784 - 3TET H45 120 4.220 0.596 1.950 - 3TET H46 121 4.028 0.594 2.086 - 3TET H47 122 3.940 0.084 1.789 - 3TET H48 123 3.867 -0.141 1.833 - 3TET H49 124 3.802 -0.212 2.057 - 3TET H50 125 3.944 0.152 2.228 - 3TET H51 126 3.749 -0.157 2.290 - 3TET H52 127 3.900 -0.001 2.478 - 3TET H53 128 3.910 -0.255 2.410 - 3TET H54 129 4.042 -0.138 2.363 - 3TET H55 130 3.979 -0.256 2.244 - 3TET H56 131 3.959 0.449 2.316 - 3TET H57 132 3.765 0.465 2.460 - 4TET C67 133 3.708 0.057 2.438 - 4TET O7 134 3.611 0.040 2.365 - 4TET C68 135 3.699 0.135 2.564 - 4TET C69 136 3.816 0.181 2.632 - 4TET C70 137 3.795 0.267 2.733 - 4TET C71 138 3.671 0.314 2.782 - 4TET C72 139 3.652 0.407 2.895 - 4TET C73 140 3.718 0.393 3.021 - 4TET C74 141 3.679 0.478 3.123 - 4TET C75 142 3.574 0.568 3.114 - 4TET O8 143 3.544 0.642 3.228 - 4TET C76 144 3.424 0.717 3.230 - 4TET C77 145 3.512 0.584 2.994 - 4TET C78 146 3.554 0.509 2.876 - 4TET C79 147 3.813 0.283 3.053 - 4TET C80 148 3.937 0.318 3.114 - 4TET C81 149 4.030 0.216 3.140 - 4TET C82 150 4.007 0.084 3.100 - 4TET C83 151 3.886 0.046 3.046 - 4TET C84 152 3.790 0.146 3.018 - 4TET C85 153 3.867 -0.101 3.001 - 4TET N4 154 3.865 -0.111 2.857 - 4TET C86 155 3.738 -0.162 3.048 - 4TET C87 156 3.557 0.271 2.710 - 4TET C88 157 3.572 0.182 2.604 - 4TET H58 158 3.913 0.137 2.610 - 4TET H59 159 3.886 0.288 2.790 - 4TET H60 160 3.725 0.462 3.221 - 4TET H61 161 3.339 0.648 3.217 - 4TET H62 162 3.427 0.795 3.153 - 4TET H63 163 3.409 0.772 3.324 - 4TET H64 164 3.434 0.656 2.973 - 4TET H65 165 3.517 0.528 2.775 - 4TET H66 166 3.958 0.420 3.141 - 4TET H67 167 4.128 0.228 3.186 - 4TET H68 168 4.087 0.010 3.110 - 4TET H69 169 3.695 0.118 2.971 - 4TET H70 170 3.950 -0.163 3.037 - 4TET H71 171 3.778 -0.083 2.813 - 4TET H72 172 3.649 -0.099 3.040 - 4TET H73 173 3.752 -0.183 3.155 - 4TET H74 174 3.712 -0.254 2.995 - 4TET H75 175 3.457 0.300 2.741 - 4TET H76 176 3.476 0.160 2.559 - 5CAP C89 177 3.967 0.945 1.875 - 5CAP O9 178 3.941 1.030 1.989 - 5CAP H77 179 3.894 0.864 1.882 - 5CAP H78 180 4.071 0.911 1.867 - 5CAP H79 181 3.948 0.999 1.781 - 6CAP C90 182 4.329 -0.075 2.863 - 6CAP C91 183 4.216 -0.086 2.760 - 6CAP C92 184 4.245 -0.217 2.685 - 6CAP C93 185 4.215 0.038 2.667 - 6CAP O10 186 4.095 -0.091 2.841 - 6CAP C94 187 3.977 -0.111 2.779 - 6CAP O11 188 3.955 -0.117 2.656 - 6CAP H80 189 4.325 0.017 2.923 - 6CAP H81 190 4.420 -0.077 2.804 - 6CAP H82 191 4.328 -0.155 2.938 - 6CAP H83 192 4.345 -0.218 2.639 - 6CAP H84 193 4.168 -0.230 2.609 - 6CAP H85 194 4.251 -0.307 2.746 - 6CAP H86 195 4.207 0.131 2.725 - 6CAP H87 196 4.303 0.038 2.603 - 6CAP H88 197 4.125 0.035 2.607 - 4.32387 4.32387 4.32387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 261800.0 - 197 - 1TET C1 1 3.726 1.503 2.557 - 1TET O1 2 3.731 1.518 2.435 - 1TET C2 3 3.703 1.374 2.623 - 1TET C3 4 3.665 1.262 2.547 - 1TET C4 5 3.631 1.143 2.611 - 1TET C5 6 3.632 1.127 2.749 - 1TET C6 7 3.581 1.006 2.823 - 1TET C7 8 3.643 0.879 2.803 - 1TET C8 9 3.589 0.772 2.868 - 1TET C9 10 3.472 0.787 2.947 - 1TET O2 11 3.417 0.674 3.003 - 1TET C10 12 3.270 0.673 3.015 - 1TET C11 13 3.420 0.916 2.969 - 1TET C12 14 3.472 1.026 2.909 - 1TET C13 15 3.760 0.867 2.719 - 1TET C14 16 3.869 0.946 2.747 - 1TET C15 17 3.980 0.955 2.656 - 1TET C16 18 3.980 0.869 2.550 - 1TET C17 19 3.874 0.778 2.520 - 1TET C18 20 3.759 0.784 2.602 - 1TET C19 21 3.882 0.692 2.396 - 1TET N1 22 3.782 0.733 2.299 - 1TET C20 23 3.851 0.546 2.433 - 1TET C21 24 3.676 1.237 2.822 - 1TET C22 25 3.708 1.356 2.760 - 1TET H1 26 3.647 1.275 2.441 - 1TET H2 27 3.594 1.066 2.546 - 1TET H3 28 3.636 0.676 2.855 - 1TET H4 29 3.215 0.692 2.922 - 1TET H5 30 3.234 0.746 3.088 - 1TET H6 31 3.232 0.578 3.053 - 1TET H7 32 3.339 0.925 3.040 - 1TET H8 33 3.427 1.124 2.924 - 1TET H9 34 3.880 1.011 2.833 - 1TET H10 35 4.067 1.017 2.674 - 1TET H11 36 4.069 0.872 2.487 - 1TET H12 37 3.680 0.712 2.583 - 1TET H13 38 3.983 0.694 2.353 - 1TET H14 39 3.701 0.790 2.328 - 1TET H15 40 3.917 0.518 2.515 - 1TET H16 41 3.860 0.474 2.351 - 1TET H17 42 3.749 0.535 2.473 - 1TET H18 43 3.659 1.228 2.928 - 1TET H19 44 3.738 1.440 2.822 - 2TET C23 45 3.787 0.707 2.167 - 2TET O3 46 3.876 0.637 2.131 - 2TET C24 47 3.687 0.749 2.071 - 2TET C25 48 3.682 0.700 1.943 - 2TET C26 49 3.571 0.735 1.860 - 2TET C27 50 3.482 0.832 1.896 - 2TET C28 51 3.374 0.880 1.809 - 2TET C29 52 3.242 0.916 1.855 - 2TET C30 53 3.153 0.972 1.763 - 2TET C31 54 3.184 0.989 1.627 - 2TET O4 55 3.106 1.040 1.527 - 2TET C32 56 2.967 1.062 1.559 - 2TET C33 57 3.309 0.948 1.578 - 2TET C34 58 3.401 0.894 1.669 - 2TET C35 59 3.198 0.876 1.992 - 2TET C36 60 3.142 0.984 2.077 - 2TET C37 61 3.113 0.958 2.212 - 2TET C38 62 3.125 0.829 2.266 - 2TET C39 63 3.177 0.727 2.186 - 2TET C40 64 3.211 0.751 2.051 - 2TET C41 65 3.193 0.589 2.239 - 2TET N2 66 3.326 0.541 2.215 - 2TET C42 67 3.092 0.495 2.183 - 2TET C43 68 3.507 0.891 2.016 - 2TET C44 69 3.593 0.848 2.109 - 2TET H20 70 3.746 0.616 1.922 - 2TET H21 71 3.573 0.679 1.767 - 2TET H22 72 3.056 0.989 1.807 - 2TET H23 73 2.957 1.131 1.642 - 2TET H24 74 2.926 0.969 1.600 - 2TET H25 75 2.915 1.099 1.471 - 2TET H26 76 3.331 0.957 1.472 - 2TET H27 77 3.502 0.865 1.643 - 2TET H28 78 3.141 1.089 2.046 - 2TET H29 79 3.076 1.039 2.274 - 2TET H30 80 3.095 0.821 2.371 - 2TET H31 81 3.249 0.672 1.988 - 2TET H32 82 3.184 0.595 2.348 - 2TET H33 83 3.388 0.592 2.152 - 2TET H34 84 3.094 0.396 2.228 - 2TET H35 85 3.097 0.477 2.075 - 2TET H36 86 2.993 0.540 2.201 - 2TET H37 87 3.444 0.974 2.049 - 2TET H38 88 3.596 0.894 2.206 - 3TET C45 89 3.395 0.450 2.289 - 3TET O5 90 3.338 0.417 2.395 - 3TET C46 91 3.523 0.397 2.249 - 3TET C47 92 3.596 0.303 2.330 - 3TET C48 93 3.724 0.251 2.292 - 3TET C49 94 3.774 0.277 2.163 - 3TET C50 95 3.885 0.205 2.103 - 3TET C51 96 3.905 0.061 2.120 - 3TET C52 97 4.022 0.002 2.072 - 3TET C53 98 4.117 0.073 1.999 - 3TET O6 99 4.230 0.024 1.940 - 3TET C54 100 4.230 -0.115 1.910 - 3TET C55 101 4.099 0.212 1.980 - 3TET C56 102 3.985 0.281 2.031 - 3TET C57 103 3.806 -0.027 2.183 - 3TET C58 104 3.675 -0.025 2.132 - 3TET C59 105 3.580 -0.115 2.178 - 3TET C60 106 3.604 -0.205 2.281 - 3TET C61 107 3.730 -0.201 2.339 - 3TET C62 108 3.830 -0.121 2.285 - 3TET C63 109 3.756 -0.277 2.462 - 3TET N3 110 3.785 -0.183 2.565 - 3TET C64 111 3.873 -0.374 2.454 - 3TET C65 112 3.699 0.364 2.081 - 3TET C66 113 3.575 0.418 2.121 - 3TET H39 114 3.557 0.269 2.426 - 3TET H40 115 3.771 0.180 2.360 - 3TET H41 116 4.046 -0.103 2.084 - 3TET H42 117 4.128 -0.147 1.889 - 3TET H43 118 4.275 -0.178 1.988 - 3TET H44 119 4.291 -0.129 1.820 - 3TET H45 120 4.172 0.271 1.925 - 3TET H46 121 3.974 0.389 2.023 - 3TET H47 122 3.649 0.036 2.046 - 3TET H48 123 3.478 -0.107 2.141 - 3TET H49 124 3.522 -0.263 2.323 - 3TET H50 125 3.932 -0.116 2.323 - 3TET H51 126 3.666 -0.337 2.482 - 3TET H52 127 3.861 -0.117 2.552 - 3TET H53 128 3.875 -0.432 2.546 - 3TET H54 129 3.965 -0.314 2.451 - 3TET H55 130 3.867 -0.438 2.366 - 3TET H56 131 3.744 0.365 1.983 - 3TET H57 132 3.520 0.485 2.054 - 4TET C67 133 3.716 -0.163 2.684 - 4TET O7 134 3.625 -0.238 2.710 - 4TET C68 135 3.726 -0.044 2.760 - 4TET C69 136 3.711 -0.043 2.901 - 4TET C70 137 3.713 0.072 2.975 - 4TET C71 138 3.733 0.195 2.914 - 4TET C72 139 3.712 0.319 2.988 - 4TET C73 140 3.809 0.423 2.992 - 4TET C74 141 3.787 0.536 3.073 - 4TET C75 142 3.676 0.544 3.154 - 4TET O8 143 3.683 0.645 3.241 - 4TET C76 144 3.565 0.663 3.319 - 4TET C77 145 3.573 0.454 3.141 - 4TET C78 146 3.594 0.336 3.061 - 4TET C79 147 3.948 0.412 2.923 - 4TET C80 148 3.997 0.516 2.844 - 4TET C81 149 4.114 0.496 2.772 - 4TET C82 150 4.178 0.374 2.774 - 4TET C83 151 4.139 0.271 2.856 - 4TET C84 152 4.027 0.293 2.935 - 4TET C85 153 4.209 0.133 2.849 - 4TET N4 154 4.134 0.043 2.757 - 4TET C86 155 4.228 0.067 2.988 - 4TET C87 156 3.761 0.200 2.781 - 4TET C88 157 3.757 0.082 2.709 - 4TET H58 158 3.679 -0.131 2.956 - 4TET H59 159 3.691 0.063 3.081 - 4TET H60 160 3.864 0.614 3.078 - 4TET H61 161 3.475 0.698 3.266 - 4TET H62 162 3.594 0.730 3.401 - 4TET H63 163 3.539 0.570 3.371 - 4TET H64 164 3.477 0.458 3.193 - 4TET H65 165 3.518 0.259 3.064 - 4TET H66 166 3.949 0.613 2.837 - 4TET H67 167 4.140 0.577 2.705 - 4TET H68 168 4.263 0.361 2.709 - 4TET H69 169 3.990 0.211 2.996 - 4TET H70 170 4.309 0.141 2.806 - 4TET H71 171 4.043 0.011 2.790 - 4TET H72 172 4.137 0.045 3.045 - 4TET H73 173 4.307 0.123 3.038 - 4TET H74 174 4.270 -0.030 2.959 - 4TET H75 175 3.781 0.298 2.736 - 4TET H76 176 3.782 0.099 2.604 - 5CAP C89 177 3.761 1.741 2.601 - 5CAP O9 178 3.750 1.604 2.642 - 5CAP H77 179 3.743 1.802 2.690 - 5CAP H78 180 3.692 1.767 2.521 - 5CAP H79 181 3.866 1.756 2.571 - 6CAP C90 182 4.279 0.014 2.354 - 6CAP C91 183 4.236 0.143 2.425 - 6CAP C92 184 4.100 0.201 2.379 - 6CAP C93 185 4.351 0.243 2.404 - 6CAP O10 186 4.237 0.126 2.568 - 6CAP C94 187 4.138 0.046 2.625 - 6CAP O11 188 4.063 -0.035 2.565 - 6CAP H80 189 4.370 -0.015 2.409 - 6CAP H81 190 4.307 0.031 2.250 - 6CAP H82 191 4.197 -0.059 2.342 - 6CAP H83 192 4.020 0.128 2.381 - 6CAP H84 193 4.107 0.246 2.279 - 6CAP H85 194 4.077 0.281 2.450 - 6CAP H86 195 4.446 0.206 2.441 - 6CAP H87 196 4.350 0.266 2.297 - 6CAP H88 197 4.330 0.339 2.453 - 4.32346 4.32346 4.32346 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262600.0 - 197 - 1TET C1 1 3.572 1.103 2.139 - 1TET O1 2 3.458 1.104 2.102 - 1TET C2 3 3.597 1.153 2.274 - 1TET C3 4 3.729 1.191 2.311 - 1TET C4 5 3.756 1.236 2.435 - 1TET C5 6 3.658 1.235 2.537 - 1TET C6 7 3.689 1.290 2.675 - 1TET C7 8 3.797 1.248 2.752 - 1TET C8 9 3.823 1.309 2.878 - 1TET C9 10 3.738 1.411 2.920 - 1TET O2 11 3.767 1.462 3.049 - 1TET C10 12 3.692 1.577 3.096 - 1TET C11 13 3.623 1.447 2.849 - 1TET C12 14 3.602 1.384 2.727 - 1TET C13 15 3.883 1.130 2.716 - 1TET C14 16 4.023 1.139 2.734 - 1TET C15 17 4.110 1.031 2.712 - 1TET C16 18 4.050 0.911 2.679 - 1TET C17 19 3.914 0.897 2.650 - 1TET C18 20 3.832 1.006 2.683 - 1TET C19 21 3.857 0.766 2.606 - 1TET N1 22 3.759 0.775 2.502 - 1TET C20 23 3.791 0.693 2.720 - 1TET C21 24 3.525 1.194 2.505 - 1TET C22 25 3.498 1.156 2.373 - 1TET H1 26 3.811 1.194 2.241 - 1TET H2 27 3.857 1.269 2.460 - 1TET H3 28 3.907 1.275 2.938 - 1TET H4 29 3.674 1.654 3.020 - 1TET H5 30 3.753 1.623 3.175 - 1TET H6 31 3.607 1.545 3.157 - 1TET H7 32 3.550 1.518 2.886 - 1TET H8 33 3.513 1.421 2.679 - 1TET H9 34 4.064 1.234 2.770 - 1TET H10 35 4.215 1.040 2.737 - 1TET H11 36 4.125 0.833 2.671 - 1TET H12 37 3.723 0.997 2.674 - 1TET H13 38 3.945 0.709 2.574 - 1TET H14 39 3.665 0.749 2.532 - 1TET H15 40 3.868 0.663 2.792 - 1TET H16 41 3.747 0.600 2.683 - 1TET H17 42 3.714 0.755 2.766 - 1TET H18 43 3.446 1.194 2.580 - 1TET H19 44 3.396 1.122 2.360 - 2TET C23 45 3.779 0.774 2.363 - 2TET O3 46 3.895 0.771 2.323 - 2TET C24 47 3.663 0.754 2.273 - 2TET C25 48 3.675 0.686 2.153 - 2TET C26 49 3.570 0.665 2.067 - 2TET C27 50 3.443 0.713 2.095 - 2TET C28 51 3.335 0.697 2.004 - 2TET C29 52 3.203 0.655 2.041 - 2TET C30 53 3.108 0.629 1.940 - 2TET C31 54 3.136 0.655 1.806 - 2TET O4 55 3.048 0.623 1.703 - 2TET C32 56 2.926 0.557 1.730 - 2TET C33 57 3.261 0.705 1.769 - 2TET C34 58 3.362 0.724 1.865 - 2TET C35 59 3.169 0.638 2.180 - 2TET C36 60 3.064 0.712 2.240 - 2TET C37 61 3.028 0.691 2.373 - 2TET C38 62 3.109 0.602 2.457 - 2TET C39 63 3.217 0.532 2.397 - 2TET C40 64 3.240 0.548 2.256 - 2TET C41 65 3.292 0.434 2.478 - 2TET N2 66 3.414 0.395 2.416 - 2TET C42 67 3.215 0.300 2.497 - 2TET C43 68 3.427 0.784 2.209 - 2TET C44 69 3.534 0.800 2.306 - 2TET H20 70 3.768 0.638 2.127 - 2TET H21 71 3.576 0.607 1.976 - 2TET H22 72 3.010 0.590 1.970 - 2TET H23 73 2.956 0.457 1.766 - 2TET H24 74 2.866 0.540 1.640 - 2TET H25 75 2.872 0.611 1.808 - 2TET H26 76 3.275 0.717 1.661 - 2TET H27 77 3.467 0.739 1.838 - 2TET H28 78 3.014 0.788 2.181 - 2TET H29 79 2.947 0.752 2.412 - 2TET H30 80 3.093 0.605 2.563 - 2TET H31 81 3.310 0.481 2.206 - 2TET H32 82 3.312 0.487 2.571 - 2TET H33 83 3.412 0.328 2.339 - 2TET H34 84 3.125 0.324 2.555 - 2TET H35 85 3.279 0.240 2.563 - 2TET H36 86 3.190 0.245 2.406 - 2TET H37 87 3.331 0.824 2.239 - 2TET H38 88 3.511 0.860 2.394 - 3TET C45 89 3.531 0.465 2.423 - 3TET O5 90 3.531 0.566 2.495 - 3TET C46 91 3.641 0.426 2.340 - 3TET C47 92 3.621 0.363 2.216 - 3TET C48 93 3.737 0.318 2.143 - 3TET C49 94 3.867 0.342 2.189 - 3TET C50 95 3.987 0.292 2.116 - 3TET C51 96 4.002 0.163 2.055 - 3TET C52 97 4.126 0.134 1.994 - 3TET C53 98 4.234 0.220 1.998 - 3TET O6 99 4.355 0.191 1.943 - 3TET C54 100 4.402 0.059 1.968 - 3TET C55 101 4.218 0.347 2.048 - 3TET C56 102 4.103 0.383 2.110 - 3TET C57 103 3.890 0.064 2.046 - 3TET C58 104 3.808 0.051 1.931 - 3TET C59 105 3.696 -0.027 1.930 - 3TET C60 106 3.664 -0.111 2.038 - 3TET C61 107 3.746 -0.112 2.152 - 3TET C62 108 3.856 -0.018 2.158 - 3TET C63 109 3.709 -0.198 2.270 - 3TET N3 110 3.707 -0.103 2.378 - 3TET C64 111 3.811 -0.302 2.306 - 3TET C65 112 3.884 0.404 2.314 - 3TET C66 113 3.775 0.443 2.389 - 3TET H39 114 3.521 0.353 2.174 - 3TET H40 115 3.723 0.277 2.045 - 3TET H41 116 4.143 0.038 1.946 - 3TET H42 117 4.349 -0.021 1.914 - 3TET H43 118 4.396 0.035 2.074 - 3TET H44 119 4.509 0.050 1.946 - 3TET H45 120 4.300 0.419 2.049 - 3TET H46 121 4.093 0.483 2.151 - 3TET H47 122 3.831 0.123 1.853 - 3TET H48 123 3.635 -0.025 1.840 - 3TET H49 124 3.579 -0.177 2.027 - 3TET H50 125 3.927 -0.013 2.240 - 3TET H51 126 3.613 -0.249 2.261 - 3TET H52 127 3.791 -0.065 2.421 - 3TET H53 128 3.786 -0.342 2.405 - 3TET H54 129 3.913 -0.262 2.310 - 3TET H55 130 3.803 -0.384 2.235 - 3TET H56 131 3.984 0.427 2.348 - 3TET H57 132 3.797 0.493 2.483 - 4TET C67 133 3.597 -0.054 2.440 - 4TET O7 134 3.490 -0.100 2.406 - 4TET C68 135 3.605 0.051 2.541 - 4TET C69 136 3.714 0.136 2.553 - 4TET C70 137 3.718 0.237 2.648 - 4TET C71 138 3.621 0.248 2.751 - 4TET C72 139 3.618 0.363 2.846 - 4TET C73 140 3.732 0.411 2.923 - 4TET C74 141 3.709 0.519 3.014 - 4TET C75 142 3.586 0.581 3.026 - 4TET O8 143 3.584 0.688 3.107 - 4TET C76 144 3.456 0.751 3.120 - 4TET C77 145 3.478 0.537 2.947 - 4TET C78 146 3.496 0.430 2.859 - 4TET C79 147 3.871 0.353 2.916 - 4TET C80 148 3.990 0.430 2.911 - 4TET C81 149 4.114 0.364 2.908 - 4TET C82 150 4.119 0.229 2.921 - 4TET C83 151 4.003 0.146 2.927 - 4TET C84 152 3.883 0.213 2.935 - 4TET C85 153 4.017 0.001 2.905 - 4TET N4 154 3.951 -0.033 2.775 - 4TET C86 155 3.944 -0.088 3.007 - 4TET C87 156 3.515 0.152 2.744 - 4TET C88 157 3.511 0.055 2.643 - 4TET H58 158 3.788 0.138 2.474 - 4TET H59 159 3.795 0.313 2.642 - 4TET H60 160 3.793 0.547 3.077 - 4TET H61 161 3.374 0.688 3.157 - 4TET H62 162 3.428 0.792 3.023 - 4TET H63 163 3.463 0.833 3.191 - 4TET H64 164 3.382 0.588 2.957 - 4TET H65 165 3.419 0.398 2.789 - 4TET H66 166 3.985 0.539 2.911 - 4TET H67 167 4.208 0.419 2.899 - 4TET H68 168 4.216 0.186 2.899 - 4TET H69 169 3.788 0.160 2.936 - 4TET H70 170 4.121 -0.032 2.907 - 4TET H71 171 3.852 -0.056 2.772 - 4TET H72 172 3.966 -0.052 3.108 - 4TET H73 173 3.971 -0.193 3.000 - 4TET H74 174 3.836 -0.084 2.995 - 4TET H75 175 3.433 0.166 2.814 - 4TET H76 176 3.431 -0.018 2.639 - 5CAP C89 177 3.642 1.022 1.929 - 5CAP O9 178 3.683 1.073 2.058 - 5CAP H77 179 3.590 1.103 1.877 - 5CAP H78 180 3.563 0.946 1.938 - 5CAP H79 181 3.726 0.986 1.870 - 6CAP C90 182 4.301 0.177 2.573 - 6CAP C91 183 4.187 0.090 2.526 - 6CAP C92 184 4.233 -0.006 2.420 - 6CAP C93 185 4.084 0.195 2.472 - 6CAP O10 186 4.140 0.030 2.646 - 6CAP C94 187 4.013 -0.017 2.653 - 6CAP O11 188 3.948 -0.064 2.563 - 6CAP H80 189 4.283 0.234 2.664 - 6CAP H81 190 4.337 0.247 2.496 - 6CAP H82 191 4.383 0.107 2.595 - 6CAP H83 192 4.290 -0.090 2.462 - 6CAP H84 193 4.295 0.038 2.341 - 6CAP H85 194 4.145 -0.053 2.376 - 6CAP H86 195 4.041 0.246 2.559 - 6CAP H87 196 4.136 0.270 2.411 - 6CAP H88 197 3.999 0.148 2.421 - 4.31818 4.31818 4.31818 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262800.0 - 197 - 1TET C1 1 3.737 1.077 2.037 - 1TET O1 2 3.634 1.042 1.982 - 1TET C2 3 3.723 1.153 2.167 - 1TET C3 4 3.835 1.188 2.240 - 1TET C4 5 3.828 1.228 2.379 - 1TET C5 6 3.701 1.258 2.438 - 1TET C6 7 3.689 1.312 2.574 - 1TET C7 8 3.763 1.262 2.678 - 1TET C8 9 3.742 1.311 2.813 - 1TET C9 10 3.666 1.424 2.844 - 1TET O2 11 3.661 1.483 2.971 - 1TET C10 12 3.764 1.440 3.070 - 1TET C11 13 3.584 1.465 2.741 - 1TET C12 14 3.595 1.409 2.609 - 1TET C13 15 3.852 1.148 2.666 - 1TET C14 16 3.981 1.151 2.705 - 1TET C15 17 4.059 1.034 2.692 - 1TET C16 18 3.998 0.913 2.648 - 1TET C17 19 3.863 0.901 2.615 - 1TET C18 20 3.792 1.025 2.624 - 1TET C19 21 3.817 0.760 2.578 - 1TET N1 22 3.700 0.763 2.495 - 1TET C20 23 3.784 0.680 2.702 - 1TET C21 24 3.589 1.224 2.363 - 1TET C22 25 3.593 1.159 2.235 - 1TET H1 26 3.932 1.191 2.192 - 1TET H2 27 3.922 1.242 2.433 - 1TET H3 28 3.800 1.258 2.889 - 1TET H4 29 3.766 1.332 3.086 - 1TET H5 30 3.746 1.489 3.165 - 1TET H6 31 3.862 1.471 3.033 - 1TET H7 32 3.512 1.541 2.768 - 1TET H8 33 3.539 1.458 2.530 - 1TET H9 34 4.022 1.250 2.725 - 1TET H10 35 4.167 1.038 2.707 - 1TET H11 36 4.065 0.827 2.645 - 1TET H12 37 3.686 1.018 2.600 - 1TET H13 38 3.897 0.700 2.534 - 1TET H14 39 3.613 0.725 2.529 - 1TET H15 40 3.755 0.580 2.668 - 1TET H16 41 3.701 0.720 2.761 - 1TET H17 42 3.866 0.682 2.774 - 1TET H18 43 3.490 1.246 2.405 - 1TET H19 44 3.498 1.132 2.190 - 2TET C23 45 3.711 0.778 2.356 - 2TET O3 46 3.824 0.780 2.300 - 2TET C24 47 3.587 0.774 2.265 - 2TET C25 48 3.606 0.741 2.128 - 2TET C26 49 3.495 0.710 2.048 - 2TET C27 50 3.366 0.734 2.094 - 2TET C28 51 3.248 0.720 1.998 - 2TET C29 52 3.128 0.652 2.033 - 2TET C30 53 3.028 0.634 1.933 - 2TET C31 54 3.040 0.695 1.812 - 2TET O4 55 2.942 0.682 1.711 - 2TET C32 56 2.841 0.580 1.730 - 2TET C33 57 3.155 0.767 1.779 - 2TET C34 58 3.257 0.781 1.876 - 2TET C35 59 3.095 0.594 2.165 - 2TET C36 60 2.997 0.655 2.249 - 2TET C37 61 2.972 0.599 2.378 - 2TET C38 62 3.050 0.489 2.416 - 2TET C39 63 3.146 0.433 2.332 - 2TET C40 64 3.169 0.484 2.207 - 2TET C41 65 3.228 0.315 2.390 - 2TET N2 66 3.366 0.311 2.342 - 2TET C42 67 3.153 0.178 2.378 - 2TET C43 68 3.352 0.784 2.225 - 2TET C44 69 3.455 0.792 2.312 - 2TET H20 70 3.706 0.738 2.085 - 2TET H21 71 3.509 0.681 1.944 - 2TET H22 72 2.938 0.580 1.957 - 2TET H23 73 2.771 0.609 1.809 - 2TET H24 74 2.894 0.487 1.754 - 2TET H25 75 2.778 0.561 1.643 - 2TET H26 76 3.178 0.802 1.679 - 2TET H27 77 3.352 0.825 1.846 - 2TET H28 78 2.929 0.732 2.216 - 2TET H29 79 2.892 0.633 2.441 - 2TET H30 80 3.031 0.450 2.515 - 2TET H31 81 3.248 0.451 2.140 - 2TET H32 82 3.234 0.340 2.496 - 2TET H33 83 3.390 0.249 2.265 - 2TET H34 84 3.045 0.188 2.388 - 2TET H35 85 3.184 0.101 2.448 - 2TET H36 86 3.171 0.136 2.277 - 2TET H37 87 3.255 0.809 2.267 - 2TET H38 88 3.430 0.829 2.411 - 3TET C45 89 3.463 0.403 2.377 - 3TET O5 90 3.438 0.489 2.465 - 3TET C46 91 3.593 0.393 2.313 - 3TET C47 92 3.608 0.349 2.183 - 3TET C48 93 3.739 0.352 2.124 - 3TET C49 94 3.858 0.380 2.202 - 3TET C50 95 3.996 0.379 2.143 - 3TET C51 96 4.047 0.269 2.069 - 3TET C52 97 4.175 0.282 2.003 - 3TET C53 98 4.246 0.400 2.013 - 3TET O6 99 4.368 0.416 1.958 - 3TET C54 100 4.370 0.474 1.829 - 3TET C55 101 4.201 0.501 2.096 - 3TET C56 102 4.071 0.492 2.149 - 3TET C57 103 3.981 0.137 2.060 - 3TET C58 104 3.966 0.081 1.933 - 3TET C59 105 3.898 -0.037 1.923 - 3TET C60 106 3.850 -0.102 2.035 - 3TET C61 107 3.856 -0.046 2.162 - 3TET C62 108 3.928 0.074 2.174 - 3TET C63 109 3.799 -0.124 2.286 - 3TET N3 110 3.782 -0.032 2.394 - 3TET C64 111 3.904 -0.226 2.333 - 3TET C65 112 3.838 0.429 2.330 - 3TET C66 113 3.711 0.434 2.385 - 3TET H39 114 3.526 0.321 2.118 - 3TET H40 115 3.745 0.328 2.019 - 3TET H41 116 4.215 0.193 1.956 - 3TET H42 117 4.455 0.541 1.816 - 3TET H43 118 4.278 0.533 1.819 - 3TET H44 119 4.365 0.403 1.745 - 3TET H45 120 4.260 0.591 2.110 - 3TET H46 121 4.025 0.576 2.200 - 3TET H47 122 3.999 0.135 1.845 - 3TET H48 123 3.895 -0.081 1.824 - 3TET H49 124 3.791 -0.192 2.024 - 3TET H50 125 3.946 0.128 2.265 - 3TET H51 126 3.709 -0.180 2.261 - 3TET H52 127 3.843 -0.044 2.475 - 3TET H53 128 3.858 -0.291 2.409 - 3TET H54 129 3.995 -0.177 2.366 - 3TET H55 130 3.938 -0.294 2.253 - 3TET H56 131 3.913 0.473 2.395 - 3TET H57 132 3.702 0.471 2.487 - 4TET C67 133 3.666 0.036 2.418 - 4TET O7 134 3.572 0.024 2.338 - 4TET C68 135 3.655 0.125 2.537 - 4TET C69 136 3.768 0.191 2.599 - 4TET C70 137 3.752 0.279 2.708 - 4TET C71 138 3.627 0.301 2.768 - 4TET C72 139 3.612 0.399 2.881 - 4TET C73 140 3.702 0.399 2.991 - 4TET C74 141 3.678 0.498 3.089 - 4TET C75 142 3.576 0.592 3.072 - 4TET O8 143 3.557 0.682 3.176 - 4TET C76 144 3.606 0.813 3.147 - 4TET C77 145 3.490 0.588 2.964 - 4TET C78 146 3.506 0.491 2.869 - 4TET C79 147 3.810 0.308 3.000 - 4TET C80 148 3.932 0.365 3.035 - 4TET C81 149 4.042 0.283 3.043 - 4TET C82 150 4.035 0.145 3.018 - 4TET C83 151 3.909 0.087 2.999 - 4TET C84 152 3.795 0.163 2.992 - 4TET C85 153 3.896 -0.061 2.977 - 4TET N4 154 3.880 -0.071 2.832 - 4TET C86 155 3.787 -0.134 3.058 - 4TET C87 156 3.519 0.231 2.706 - 4TET C88 157 3.530 0.150 2.592 - 4TET H58 158 3.868 0.178 2.559 - 4TET H59 159 3.843 0.327 2.745 - 4TET H60 160 3.743 0.502 3.176 - 4TET H61 161 3.708 0.803 3.108 - 4TET H62 162 3.615 0.875 3.236 - 4TET H63 163 3.532 0.858 3.081 - 4TET H64 164 3.407 0.658 2.955 - 4TET H65 165 3.435 0.492 2.788 - 4TET H66 166 3.942 0.473 3.042 - 4TET H67 167 4.135 0.335 3.070 - 4TET H68 168 4.128 0.089 3.012 - 4TET H69 169 3.698 0.116 2.984 - 4TET H70 170 3.990 -0.112 2.999 - 4TET H71 171 3.785 -0.082 2.794 - 4TET H72 172 3.797 -0.120 3.166 - 4TET H73 173 3.789 -0.239 3.031 - 4TET H74 174 3.691 -0.095 3.025 - 4TET H75 175 3.422 0.248 2.751 - 4TET H76 176 3.443 0.100 2.551 - 5CAP C89 177 3.870 0.979 1.865 - 5CAP O9 178 3.863 1.064 1.981 - 5CAP H77 179 3.839 0.879 1.895 - 5CAP H78 180 3.977 0.978 1.842 - 5CAP H79 181 3.819 1.012 1.774 - 6CAP C90 182 4.346 -0.094 2.789 - 6CAP C91 183 4.226 -0.071 2.698 - 6CAP C92 184 4.232 -0.177 2.593 - 6CAP C93 185 4.226 0.071 2.632 - 6CAP O10 186 4.113 -0.087 2.787 - 6CAP C94 187 3.980 -0.069 2.742 - 6CAP O11 188 3.945 -0.064 2.628 - 6CAP H80 189 4.355 -0.021 2.870 - 6CAP H81 190 4.437 -0.076 2.732 - 6CAP H82 191 4.355 -0.195 2.832 - 6CAP H83 192 4.158 -0.164 2.514 - 6CAP H84 193 4.214 -0.275 2.640 - 6CAP H85 194 4.332 -0.187 2.549 - 6CAP H86 195 4.230 0.143 2.713 - 6CAP H87 196 4.316 0.082 2.572 - 6CAP H88 197 4.146 0.086 2.559 - 4.31986 4.31986 4.31986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264000.0 - 197 - 1TET C1 1 3.622 1.066 2.075 - 1TET O1 2 3.518 1.066 2.017 - 1TET C2 3 3.645 1.130 2.208 - 1TET C3 4 3.772 1.167 2.245 - 1TET C4 5 3.797 1.238 2.365 - 1TET C5 6 3.695 1.261 2.453 - 1TET C6 7 3.713 1.318 2.589 - 1TET C7 8 3.818 1.266 2.675 - 1TET C8 9 3.836 1.344 2.796 - 1TET C9 10 3.761 1.457 2.828 - 1TET O2 11 3.780 1.531 2.936 - 1TET C10 12 3.803 1.464 3.058 - 1TET C11 13 3.663 1.506 2.736 - 1TET C12 14 3.637 1.432 2.622 - 1TET C13 15 3.899 1.140 2.658 - 1TET C14 16 4.043 1.155 2.673 - 1TET C15 17 4.121 1.038 2.662 - 1TET C16 18 4.057 0.912 2.634 - 1TET C17 19 3.920 0.909 2.606 - 1TET C18 20 3.836 1.028 2.616 - 1TET C19 21 3.859 0.775 2.569 - 1TET N1 22 3.744 0.789 2.484 - 1TET C20 23 3.808 0.709 2.699 - 1TET C21 24 3.567 1.224 2.408 - 1TET C22 25 3.539 1.159 2.289 - 1TET H1 26 3.859 1.152 2.182 - 1TET H2 27 3.900 1.265 2.385 - 1TET H3 28 3.914 1.321 2.868 - 1TET H4 29 3.907 1.432 3.072 - 1TET H5 30 3.744 1.373 3.074 - 1TET H6 31 3.784 1.532 3.140 - 1TET H7 32 3.606 1.595 2.765 - 1TET H8 33 3.576 1.479 2.546 - 1TET H9 34 4.089 1.249 2.701 - 1TET H10 35 4.228 1.039 2.672 - 1TET H11 36 4.116 0.820 2.636 - 1TET H12 37 3.732 1.022 2.587 - 1TET H13 38 3.937 0.712 2.527 - 1TET H14 39 3.652 0.785 2.526 - 1TET H15 40 3.752 0.772 2.769 - 1TET H16 41 3.895 0.673 2.755 - 1TET H17 42 3.745 0.621 2.678 - 1TET H18 43 3.491 1.226 2.486 - 1TET H19 44 3.436 1.136 2.266 - 2TET C23 45 3.753 0.766 2.345 - 2TET O3 46 3.864 0.755 2.293 - 2TET C24 47 3.632 0.756 2.260 - 2TET C25 48 3.644 0.705 2.133 - 2TET C26 49 3.528 0.693 2.052 - 2TET C27 50 3.400 0.725 2.103 - 2TET C28 51 3.278 0.709 2.025 - 2TET C29 52 3.150 0.665 2.073 - 2TET C30 53 3.035 0.673 1.990 - 2TET C31 54 3.045 0.726 1.860 - 2TET O4 55 2.939 0.731 1.770 - 2TET C32 56 2.806 0.703 1.825 - 2TET C33 57 3.167 0.768 1.814 - 2TET C34 58 3.283 0.757 1.894 - 2TET C35 59 3.129 0.625 2.209 - 2TET C36 60 3.030 0.684 2.287 - 2TET C37 61 3.006 0.628 2.421 - 2TET C38 62 3.081 0.520 2.464 - 2TET C39 63 3.185 0.465 2.387 - 2TET C40 64 3.200 0.517 2.259 - 2TET C41 65 3.274 0.355 2.441 - 2TET N2 66 3.396 0.338 2.378 - 2TET C42 67 3.201 0.220 2.435 - 2TET C43 68 3.389 0.775 2.237 - 2TET C44 69 3.509 0.798 2.307 - 2TET H20 70 3.740 0.681 2.089 - 2TET H21 71 3.539 0.654 1.952 - 2TET H22 72 2.938 0.643 2.029 - 2TET H23 73 2.791 0.595 1.829 - 2TET H24 74 2.727 0.743 1.762 - 2TET H25 75 2.793 0.751 1.923 - 2TET H26 76 3.170 0.808 1.713 - 2TET H27 77 3.379 0.789 1.855 - 2TET H28 78 2.977 0.770 2.247 - 2TET H29 79 2.933 0.676 2.486 - 2TET H30 80 3.054 0.486 2.564 - 2TET H31 81 3.272 0.472 2.192 - 2TET H32 82 3.295 0.375 2.547 - 2TET H33 83 3.410 0.253 2.325 - 2TET H34 84 3.180 0.190 2.332 - 2TET H35 85 3.112 0.221 2.500 - 2TET H36 86 3.265 0.145 2.483 - 2TET H37 87 3.298 0.814 2.282 - 2TET H38 88 3.505 0.844 2.405 - 3TET C45 89 3.501 0.421 2.394 - 3TET O5 90 3.504 0.503 2.486 - 3TET C46 91 3.625 0.396 2.315 - 3TET C47 92 3.610 0.338 2.189 - 3TET C48 93 3.726 0.315 2.119 - 3TET C49 94 3.857 0.360 2.155 - 3TET C50 95 3.973 0.334 2.064 - 3TET C51 96 3.996 0.217 1.993 - 3TET C52 97 4.101 0.208 1.900 - 3TET C53 98 4.190 0.313 1.870 - 3TET O6 99 4.281 0.301 1.766 - 3TET C54 100 4.375 0.408 1.749 - 3TET C55 101 4.168 0.429 1.944 - 3TET C56 102 4.067 0.442 2.040 - 3TET C57 103 3.916 0.097 2.012 - 3TET C58 104 3.853 0.032 1.903 - 3TET C59 105 3.799 -0.097 1.924 - 3TET C60 106 3.801 -0.157 2.048 - 3TET C61 107 3.858 -0.088 2.158 - 3TET C62 108 3.909 0.037 2.138 - 3TET C63 109 3.875 -0.158 2.290 - 3TET N3 110 3.835 -0.072 2.408 - 3TET C64 111 4.015 -0.213 2.312 - 3TET C65 112 3.868 0.436 2.273 - 3TET C66 113 3.751 0.446 2.358 - 3TET H39 114 3.510 0.317 2.154 - 3TET H40 115 3.711 0.280 2.018 - 3TET H41 116 4.127 0.113 1.855 - 3TET H42 117 4.458 0.367 1.689 - 3TET H43 118 4.412 0.435 1.847 - 3TET H44 119 4.329 0.496 1.704 - 3TET H45 120 4.230 0.517 1.930 - 3TET H46 121 4.055 0.531 2.099 - 3TET H47 122 3.859 0.075 1.804 - 3TET H48 123 3.761 -0.158 1.842 - 3TET H49 124 3.753 -0.253 2.063 - 3TET H50 125 3.952 0.097 2.218 - 3TET H51 126 3.817 -0.251 2.290 - 3TET H52 127 3.899 -0.045 2.482 - 3TET H53 128 4.027 -0.262 2.408 - 3TET H54 129 4.092 -0.138 2.292 - 3TET H55 130 4.024 -0.287 2.232 - 3TET H56 131 3.964 0.482 2.295 - 3TET H57 132 3.759 0.499 2.452 - 4TET C67 133 3.705 -0.046 2.441 - 4TET O7 134 3.616 -0.094 2.367 - 4TET C68 135 3.676 0.049 2.551 - 4TET C69 136 3.771 0.149 2.580 - 4TET C70 137 3.744 0.246 2.678 - 4TET C71 138 3.618 0.249 2.745 - 4TET C72 139 3.578 0.358 2.847 - 4TET C73 140 3.674 0.395 2.948 - 4TET C74 141 3.635 0.503 3.040 - 4TET C75 142 3.507 0.552 3.039 - 4TET O8 143 3.476 0.649 3.132 - 4TET C76 144 3.369 0.740 3.103 - 4TET C77 145 3.415 0.498 2.943 - 4TET C78 146 3.450 0.409 2.845 - 4TET C79 147 3.802 0.321 2.979 - 4TET C80 148 3.923 0.393 2.998 - 4TET C81 149 4.043 0.327 3.029 - 4TET C82 150 4.045 0.186 3.031 - 4TET C83 151 3.928 0.117 3.008 - 4TET C84 152 3.804 0.182 2.982 - 4TET C85 153 3.934 -0.034 3.013 - 4TET N4 154 3.904 -0.080 2.883 - 4TET C86 155 3.826 -0.085 3.113 - 4TET C87 156 3.524 0.150 2.714 - 4TET C88 157 3.554 0.056 2.615 - 4TET H58 158 3.871 0.151 2.538 - 4TET H59 159 3.820 0.319 2.704 - 4TET H60 160 3.705 0.543 3.113 - 4TET H61 161 3.352 0.803 3.190 - 4TET H62 162 3.270 0.698 3.083 - 4TET H63 163 3.399 0.789 3.010 - 4TET H64 164 3.313 0.537 2.945 - 4TET H65 165 3.373 0.372 2.779 - 4TET H66 166 3.925 0.502 3.002 - 4TET H67 167 4.134 0.383 3.045 - 4TET H68 168 4.138 0.131 3.044 - 4TET H69 169 3.714 0.123 2.968 - 4TET H70 170 4.030 -0.076 3.044 - 4TET H71 171 3.808 -0.075 2.849 - 4TET H72 172 3.839 -0.038 3.210 - 4TET H73 173 3.839 -0.193 3.119 - 4TET H74 174 3.727 -0.068 3.070 - 4TET H75 175 3.431 0.152 2.768 - 4TET H76 176 3.477 -0.021 2.601 - 5CAP C89 177 3.716 0.944 1.898 - 5CAP O9 178 3.733 0.998 2.027 - 5CAP H77 179 3.630 0.876 1.904 - 5CAP H78 180 3.804 0.888 1.866 - 5CAP H79 181 3.691 1.023 1.826 - 6CAP C90 182 4.336 0.048 2.786 - 6CAP C91 183 4.214 0.000 2.708 - 6CAP C92 184 4.259 -0.118 2.619 - 6CAP C93 185 4.158 0.112 2.614 - 6CAP O10 186 4.121 -0.052 2.808 - 6CAP C94 187 3.989 -0.066 2.778 - 6CAP O11 188 3.946 -0.096 2.672 - 6CAP H80 189 4.383 -0.026 2.851 - 6CAP H81 190 4.310 0.129 2.855 - 6CAP H82 191 4.411 0.080 2.713 - 6CAP H83 192 4.299 -0.203 2.674 - 6CAP H84 193 4.319 -0.074 2.539 - 6CAP H85 194 4.173 -0.155 2.561 - 6CAP H86 195 4.238 0.162 2.558 - 6CAP H87 196 4.091 0.074 2.536 - 6CAP H88 197 4.103 0.189 2.669 - 4.32200 4.32200 4.32200 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264600.0 - 197 - 1TET C1 1 3.584 1.040 2.035 - 1TET O1 2 3.470 1.022 2.000 - 1TET C2 3 3.600 1.096 2.175 - 1TET C3 4 3.725 1.112 2.227 - 1TET C4 5 3.747 1.175 2.346 - 1TET C5 6 3.641 1.209 2.432 - 1TET C6 7 3.660 1.273 2.563 - 1TET C7 8 3.758 1.243 2.660 - 1TET C8 9 3.769 1.322 2.774 - 1TET C9 10 3.682 1.428 2.801 - 1TET O2 11 3.708 1.494 2.917 - 1TET C10 12 3.626 1.603 2.961 - 1TET C11 13 3.583 1.468 2.707 - 1TET C12 14 3.579 1.386 2.586 - 1TET C13 15 3.847 1.129 2.641 - 1TET C14 16 3.988 1.152 2.653 - 1TET C15 17 4.080 1.053 2.633 - 1TET C16 18 4.030 0.927 2.600 - 1TET C17 19 3.890 0.894 2.591 - 1TET C18 20 3.799 1.005 2.609 - 1TET C19 21 3.848 0.758 2.551 - 1TET N1 22 3.735 0.771 2.459 - 1TET C20 23 3.801 0.675 2.671 - 1TET C21 24 3.513 1.184 2.389 - 1TET C22 25 3.488 1.139 2.260 - 1TET H1 26 3.808 1.081 2.162 - 1TET H2 27 3.849 1.196 2.375 - 1TET H3 28 3.854 1.304 2.840 - 1TET H4 29 3.625 1.685 2.887 - 1TET H5 30 3.654 1.641 3.060 - 1TET H6 31 3.524 1.567 2.978 - 1TET H7 32 3.520 1.552 2.728 - 1TET H8 33 3.509 1.418 2.511 - 1TET H9 34 4.028 1.251 2.670 - 1TET H10 35 4.188 1.063 2.628 - 1TET H11 36 4.101 0.850 2.576 - 1TET H12 37 3.691 0.993 2.598 - 1TET H13 38 3.934 0.702 2.510 - 1TET H14 39 3.644 0.758 2.503 - 1TET H15 40 3.879 0.669 2.748 - 1TET H16 41 3.776 0.573 2.644 - 1TET H17 42 3.713 0.720 2.719 - 1TET H18 43 3.427 1.208 2.451 - 1TET H19 44 3.383 1.138 2.234 - 2TET C23 45 3.736 0.756 2.325 - 2TET O3 46 3.845 0.743 2.269 - 2TET C24 47 3.611 0.754 2.252 - 2TET C25 48 3.603 0.708 2.117 - 2TET C26 49 3.480 0.695 2.049 - 2TET C27 50 3.364 0.732 2.102 - 2TET C28 51 3.244 0.710 2.026 - 2TET C29 52 3.114 0.669 2.081 - 2TET C30 53 3.005 0.665 1.992 - 2TET C31 54 3.011 0.702 1.855 - 2TET O4 55 2.895 0.703 1.789 - 2TET C32 56 2.891 0.774 1.664 - 2TET C33 57 3.139 0.739 1.811 - 2TET C34 58 3.246 0.740 1.893 - 2TET C35 59 3.102 0.613 2.219 - 2TET C36 60 3.003 0.662 2.305 - 2TET C37 61 2.985 0.596 2.429 - 2TET C38 62 3.072 0.493 2.469 - 2TET C39 63 3.171 0.445 2.382 - 2TET C40 64 3.178 0.505 2.259 - 2TET C41 65 3.267 0.337 2.436 - 2TET N2 66 3.395 0.336 2.362 - 2TET C42 67 3.195 0.204 2.427 - 2TET C43 68 3.360 0.776 2.235 - 2TET C44 69 3.483 0.795 2.305 - 2TET H20 70 3.699 0.683 2.073 - 2TET H21 71 3.484 0.669 1.944 - 2TET H22 72 2.910 0.630 2.030 - 2TET H23 73 2.785 0.797 1.646 - 2TET H24 74 2.935 0.715 1.583 - 2TET H25 75 2.946 0.868 1.665 - 2TET H26 76 3.156 0.770 1.709 - 2TET H27 77 3.337 0.789 1.858 - 2TET H28 78 2.940 0.748 2.282 - 2TET H29 79 2.908 0.642 2.490 - 2TET H30 80 3.059 0.455 2.569 - 2TET H31 81 3.250 0.461 2.192 - 2TET H32 82 3.295 0.349 2.542 - 2TET H33 83 3.419 0.252 2.311 - 2TET H34 84 3.096 0.223 2.470 - 2TET H35 85 3.245 0.128 2.487 - 2TET H36 86 3.194 0.167 2.325 - 2TET H37 87 3.263 0.806 2.274 - 2TET H38 88 3.464 0.826 2.407 - 3TET C45 89 3.494 0.423 2.387 - 3TET O5 90 3.475 0.512 2.465 - 3TET C46 91 3.614 0.420 2.308 - 3TET C47 92 3.613 0.396 2.170 - 3TET C48 93 3.731 0.392 2.099 - 3TET C49 94 3.854 0.406 2.164 - 3TET C50 95 3.985 0.402 2.095 - 3TET C51 96 4.030 0.284 2.024 - 3TET C52 97 4.158 0.295 1.960 - 3TET C53 98 4.236 0.411 1.958 - 3TET O6 99 4.351 0.432 1.901 - 3TET C54 100 4.405 0.323 1.830 - 3TET C55 101 4.191 0.517 2.036 - 3TET C56 102 4.069 0.513 2.099 - 3TET C57 103 3.958 0.155 2.023 - 3TET C58 104 3.932 0.090 1.904 - 3TET C59 105 3.867 -0.036 1.905 - 3TET C60 106 3.824 -0.094 2.023 - 3TET C61 107 3.843 -0.027 2.145 - 3TET C62 108 3.913 0.093 2.145 - 3TET C63 109 3.781 -0.082 2.272 - 3TET N3 110 3.782 0.003 2.391 - 3TET C64 111 3.851 -0.214 2.312 - 3TET C65 112 3.858 0.432 2.301 - 3TET C66 113 3.735 0.441 2.373 - 3TET H39 114 3.519 0.384 2.117 - 3TET H40 115 3.734 0.387 1.991 - 3TET H41 116 4.191 0.208 1.905 - 3TET H42 117 4.505 0.349 1.797 - 3TET H43 118 4.360 0.305 1.732 - 3TET H44 119 4.410 0.230 1.891 - 3TET H45 120 4.253 0.605 2.049 - 3TET H46 121 4.034 0.607 2.141 - 3TET H47 122 3.972 0.132 1.812 - 3TET H48 123 3.846 -0.079 1.806 - 3TET H49 124 3.780 -0.193 2.020 - 3TET H50 125 3.933 0.144 2.237 - 3TET H51 126 3.676 -0.102 2.242 - 3TET H52 127 3.845 -0.018 2.469 - 3TET H53 128 3.786 -0.261 2.386 - 3TET H54 129 3.949 -0.207 2.363 - 3TET H55 130 3.859 -0.288 2.232 - 3TET H56 131 3.947 0.446 2.362 - 3TET H57 132 3.739 0.447 2.481 - 4TET C67 133 3.675 0.087 2.432 - 4TET O7 134 3.573 0.100 2.359 - 4TET C68 135 3.674 0.151 2.561 - 4TET C69 136 3.794 0.191 2.622 - 4TET C70 137 3.804 0.264 2.741 - 4TET C71 138 3.688 0.304 2.800 - 4TET C72 139 3.698 0.396 2.913 - 4TET C73 140 3.792 0.391 3.020 - 4TET C74 141 3.793 0.494 3.119 - 4TET C75 142 3.698 0.599 3.115 - 4TET O8 143 3.706 0.689 3.212 - 4TET C76 144 3.630 0.811 3.205 - 4TET C77 145 3.606 0.600 3.011 - 4TET C78 146 3.604 0.505 2.915 - 4TET C79 147 3.887 0.287 3.041 - 4TET C80 148 4.016 0.313 3.081 - 4TET C81 149 4.111 0.211 3.089 - 4TET C82 150 4.072 0.083 3.056 - 4TET C83 151 3.939 0.052 3.025 - 4TET C84 152 3.845 0.154 3.036 - 4TET C85 153 3.899 -0.092 2.989 - 4TET N4 154 3.878 -0.097 2.844 - 4TET C86 155 3.777 -0.141 3.070 - 4TET C87 156 3.567 0.268 2.736 - 4TET C88 157 3.559 0.185 2.625 - 4TET H58 158 3.889 0.165 2.576 - 4TET H59 159 3.904 0.278 2.779 - 4TET H60 160 3.855 0.493 3.209 - 4TET H61 161 3.636 0.850 3.103 - 4TET H62 162 3.687 0.886 3.261 - 4TET H63 163 3.527 0.797 3.240 - 4TET H64 164 3.537 0.683 3.002 - 4TET H65 165 3.538 0.520 2.831 - 4TET H66 166 4.044 0.418 3.095 - 4TET H67 167 4.214 0.235 3.112 - 4TET H68 168 4.147 0.007 3.034 - 4TET H69 169 3.741 0.128 3.019 - 4TET H70 170 3.985 -0.154 3.009 - 4TET H71 171 3.788 -0.063 2.808 - 4TET H72 172 3.681 -0.097 3.040 - 4TET H73 173 3.795 -0.128 3.177 - 4TET H74 174 3.765 -0.248 3.047 - 4TET H75 175 3.478 0.307 2.786 - 4TET H76 176 3.465 0.159 2.579 - 5CAP C89 177 3.673 0.975 1.822 - 5CAP O9 178 3.702 1.020 1.957 - 5CAP H77 179 3.627 1.057 1.766 - 5CAP H78 180 3.610 0.886 1.821 - 5CAP H79 181 3.765 0.942 1.775 - 6CAP C90 182 4.340 -0.161 2.814 - 6CAP C91 183 4.227 -0.127 2.721 - 6CAP C92 184 4.222 -0.230 2.610 - 6CAP C93 185 4.263 0.008 2.659 - 6CAP O10 186 4.107 -0.128 2.803 - 6CAP C94 187 3.981 -0.098 2.750 - 6CAP O11 188 3.949 -0.088 2.633 - 6CAP H80 189 4.359 -0.099 2.902 - 6CAP H81 190 4.434 -0.176 2.759 - 6CAP H82 191 4.312 -0.260 2.851 - 6CAP H83 192 4.163 -0.188 2.529 - 6CAP H84 193 4.176 -0.322 2.646 - 6CAP H85 194 4.318 -0.258 2.567 - 6CAP H86 195 4.172 0.058 2.626 - 6CAP H87 196 4.299 0.078 2.736 - 6CAP H88 197 4.347 0.005 2.590 - 4.33394 4.33394 4.33394 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266200.0 - 197 - 1TET C1 1 3.575 1.073 2.081 - 1TET O1 2 3.455 1.087 2.040 - 1TET C2 3 3.604 1.120 2.217 - 1TET C3 4 3.738 1.171 2.263 - 1TET C4 5 3.754 1.216 2.392 - 1TET C5 6 3.650 1.220 2.482 - 1TET C6 7 3.681 1.283 2.613 - 1TET C7 8 3.786 1.242 2.700 - 1TET C8 9 3.800 1.317 2.819 - 1TET C9 10 3.723 1.427 2.853 - 1TET O2 11 3.743 1.491 2.975 - 1TET C10 12 3.869 1.498 3.042 - 1TET C11 13 3.621 1.462 2.766 - 1TET C12 14 3.597 1.390 2.649 - 1TET C13 15 3.872 1.124 2.678 - 1TET C14 16 4.009 1.139 2.682 - 1TET C15 17 4.092 1.031 2.657 - 1TET C16 18 4.039 0.905 2.634 - 1TET C17 19 3.895 0.889 2.620 - 1TET C18 20 3.815 1.001 2.651 - 1TET C19 21 3.831 0.755 2.587 - 1TET N1 22 3.715 0.762 2.499 - 1TET C20 23 3.783 0.686 2.715 - 1TET C21 24 3.521 1.180 2.441 - 1TET C22 25 3.500 1.125 2.310 - 1TET H1 26 3.816 1.166 2.188 - 1TET H2 27 3.848 1.265 2.418 - 1TET H3 28 3.879 1.281 2.885 - 1TET H4 29 3.938 1.546 2.972 - 1TET H5 30 3.913 1.402 3.072 - 1TET H6 31 3.866 1.565 3.129 - 1TET H7 32 3.549 1.540 2.786 - 1TET H8 33 3.514 1.420 2.585 - 1TET H9 34 4.057 1.236 2.696 - 1TET H10 35 4.200 1.045 2.666 - 1TET H11 36 4.112 0.826 2.621 - 1TET H12 37 3.707 0.990 2.645 - 1TET H13 38 3.910 0.693 2.546 - 1TET H14 39 3.624 0.758 2.546 - 1TET H15 40 3.716 0.754 2.768 - 1TET H16 41 3.869 0.668 2.781 - 1TET H17 42 3.734 0.593 2.688 - 1TET H18 43 3.440 1.184 2.513 - 1TET H19 44 3.403 1.082 2.285 - 2TET C23 45 3.725 0.748 2.358 - 2TET O3 46 3.836 0.739 2.314 - 2TET C24 47 3.607 0.740 2.267 - 2TET C25 48 3.612 0.668 2.147 - 2TET C26 49 3.500 0.662 2.061 - 2TET C27 50 3.378 0.727 2.099 - 2TET C28 51 3.263 0.718 2.015 - 2TET C29 52 3.134 0.686 2.061 - 2TET C30 53 3.027 0.683 1.976 - 2TET C31 54 3.047 0.714 1.843 - 2TET O4 55 2.937 0.702 1.759 - 2TET C32 56 2.955 0.703 1.616 - 2TET C33 57 3.172 0.758 1.792 - 2TET C34 58 3.283 0.748 1.876 - 2TET C35 59 3.112 0.638 2.204 - 2TET C36 60 3.001 0.691 2.280 - 2TET C37 61 2.977 0.649 2.412 - 2TET C38 62 3.061 0.562 2.471 - 2TET C39 63 3.165 0.501 2.400 - 2TET C40 64 3.193 0.540 2.268 - 2TET C41 65 3.248 0.398 2.478 - 2TET N2 66 3.381 0.367 2.414 - 2TET C42 67 3.181 0.265 2.481 - 2TET C43 68 3.372 0.789 2.224 - 2TET C44 69 3.482 0.792 2.306 - 2TET H20 70 3.706 0.620 2.120 - 2TET H21 71 3.513 0.617 1.963 - 2TET H22 72 2.928 0.651 2.005 - 2TET H23 73 3.016 0.621 1.577 - 2TET H24 74 2.997 0.797 1.580 - 2TET H25 75 2.857 0.691 1.569 - 2TET H26 76 3.199 0.778 1.688 - 2TET H27 77 3.378 0.782 1.837 - 2TET H28 78 2.935 0.757 2.224 - 2TET H29 79 2.885 0.682 2.461 - 2TET H30 80 3.042 0.529 2.572 - 2TET H31 81 3.263 0.480 2.212 - 2TET H32 82 3.259 0.440 2.577 - 2TET H33 83 3.376 0.307 2.331 - 2TET H34 84 3.154 0.234 2.380 - 2TET H35 85 3.091 0.280 2.542 - 2TET H36 86 3.248 0.193 2.530 - 2TET H37 87 3.282 0.841 2.259 - 2TET H38 88 3.477 0.849 2.397 - 3TET C45 89 3.494 0.437 2.423 - 3TET O5 90 3.503 0.530 2.503 - 3TET C46 91 3.614 0.396 2.346 - 3TET C47 92 3.598 0.302 2.235 - 3TET C48 93 3.705 0.276 2.150 - 3TET C49 94 3.838 0.330 2.170 - 3TET C50 95 3.947 0.321 2.076 - 3TET C51 96 3.973 0.205 2.000 - 3TET C52 97 4.073 0.214 1.895 - 3TET C53 98 4.145 0.333 1.872 - 3TET O6 99 4.226 0.330 1.761 - 3TET C54 100 4.263 0.453 1.697 - 3TET C55 101 4.136 0.439 1.964 - 3TET C56 102 4.035 0.433 2.063 - 3TET C57 103 3.910 0.071 2.027 - 3TET C58 104 3.871 -0.014 1.925 - 3TET C59 105 3.823 -0.139 1.953 - 3TET C60 106 3.811 -0.181 2.086 - 3TET C61 107 3.840 -0.100 2.188 - 3TET C62 108 3.890 0.033 2.156 - 3TET C63 109 3.820 -0.151 2.329 - 3TET N3 110 3.794 -0.046 2.429 - 3TET C64 111 3.957 -0.215 2.373 - 3TET C65 112 3.855 0.405 2.289 - 3TET C66 113 3.744 0.438 2.372 - 3TET H39 114 3.504 0.256 2.212 - 3TET H40 115 3.703 0.214 2.061 - 3TET H41 116 4.094 0.136 1.824 - 3TET H42 117 4.319 0.524 1.758 - 3TET H43 118 4.175 0.504 1.654 - 3TET H44 119 4.326 0.418 1.616 - 3TET H45 120 4.204 0.524 1.953 - 3TET H46 121 4.008 0.522 2.118 - 3TET H47 122 3.883 0.014 1.821 - 3TET H48 123 3.804 -0.201 1.866 - 3TET H49 124 3.770 -0.282 2.094 - 3TET H50 125 3.922 0.103 2.232 - 3TET H51 126 3.734 -0.218 2.338 - 3TET H52 127 3.871 -0.009 2.487 - 3TET H53 128 4.042 -0.147 2.362 - 3TET H54 129 3.983 -0.295 2.303 - 3TET H55 130 3.937 -0.256 2.473 - 3TET H56 131 3.955 0.440 2.315 - 3TET H57 132 3.764 0.497 2.460 - 4TET C67 133 3.669 0.008 2.452 - 4TET O7 134 3.579 -0.019 2.373 - 4TET C68 135 3.656 0.121 2.548 - 4TET C69 136 3.768 0.201 2.584 - 4TET C70 137 3.754 0.305 2.682 - 4TET C71 138 3.634 0.320 2.745 - 4TET C72 139 3.614 0.423 2.863 - 4TET C73 140 3.711 0.440 2.970 - 4TET C74 141 3.684 0.529 3.074 - 4TET C75 142 3.560 0.600 3.071 - 4TET O8 143 3.546 0.685 3.180 - 4TET C76 144 3.427 0.761 3.187 - 4TET C77 145 3.466 0.575 2.976 - 4TET C78 146 3.496 0.488 2.874 - 4TET C79 147 3.841 0.365 2.984 - 4TET C80 148 3.966 0.440 3.006 - 4TET C81 149 4.086 0.371 3.005 - 4TET C82 150 4.093 0.234 2.987 - 4TET C83 151 3.979 0.160 2.977 - 4TET C84 152 3.855 0.226 2.974 - 4TET C85 153 3.984 0.013 2.951 - 4TET N4 154 3.967 -0.005 2.811 - 4TET C86 155 3.887 -0.075 3.033 - 4TET C87 156 3.524 0.247 2.706 - 4TET C88 157 3.535 0.145 2.608 - 4TET H58 158 3.863 0.194 2.533 - 4TET H59 159 3.832 0.376 2.706 - 4TET H60 160 3.751 0.545 3.158 - 4TET H61 161 3.346 0.688 3.193 - 4TET H62 162 3.415 0.833 3.107 - 4TET H63 163 3.429 0.810 3.285 - 4TET H64 164 3.369 0.624 2.971 - 4TET H65 165 3.428 0.480 2.789 - 4TET H66 166 3.976 0.547 3.021 - 4TET H67 167 4.175 0.433 3.015 - 4TET H68 168 4.190 0.188 2.973 - 4TET H69 169 3.769 0.163 2.954 - 4TET H70 170 4.080 -0.026 2.987 - 4TET H71 171 3.892 0.051 2.770 - 4TET H72 172 3.786 -0.067 2.990 - 4TET H73 173 3.883 -0.042 3.137 - 4TET H74 174 3.918 -0.180 3.036 - 4TET H75 175 3.427 0.269 2.750 - 4TET H76 176 3.449 0.087 2.577 - 5CAP C89 177 3.652 0.994 1.871 - 5CAP O9 178 3.674 1.018 2.010 - 5CAP H77 179 3.572 0.923 1.849 - 5CAP H78 180 3.744 0.958 1.823 - 5CAP H79 181 3.622 1.087 1.819 - 6CAP C90 182 4.407 -0.162 2.776 - 6CAP C91 183 4.286 -0.126 2.689 - 6CAP C92 184 4.229 -0.252 2.626 - 6CAP C93 185 4.327 -0.022 2.580 - 6CAP O10 186 4.189 -0.064 2.775 - 6CAP C94 187 4.066 -0.029 2.722 - 6CAP O11 188 4.036 -0.021 2.605 - 6CAP H80 189 4.492 -0.203 2.720 - 6CAP H81 190 4.381 -0.231 2.857 - 6CAP H82 191 4.442 -0.073 2.829 - 6CAP H83 192 4.161 -0.237 2.543 - 6CAP H84 193 4.178 -0.314 2.701 - 6CAP H85 194 4.312 -0.314 2.591 - 6CAP H86 195 4.356 0.067 2.637 - 6CAP H87 196 4.411 -0.056 2.521 - 6CAP H88 197 4.253 0.011 2.507 - 4.33424 4.33424 4.33424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266600.0 - 197 - 1TET C1 1 3.564 1.044 1.994 - 1TET O1 2 3.454 1.042 1.936 - 1TET C2 3 3.575 1.111 2.125 - 1TET C3 4 3.697 1.157 2.171 - 1TET C4 5 3.706 1.229 2.295 - 1TET C5 6 3.598 1.240 2.377 - 1TET C6 7 3.597 1.316 2.497 - 1TET C7 8 3.705 1.318 2.595 - 1TET C8 9 3.694 1.402 2.706 - 1TET C9 10 3.592 1.490 2.725 - 1TET O2 11 3.603 1.569 2.833 - 1TET C10 12 3.493 1.654 2.862 - 1TET C11 13 3.496 1.491 2.628 - 1TET C12 14 3.495 1.407 2.519 - 1TET C13 15 3.821 1.220 2.591 - 1TET C14 16 3.948 1.268 2.611 - 1TET C15 17 4.059 1.181 2.590 - 1TET C16 18 4.036 1.043 2.567 - 1TET C17 19 3.907 0.995 2.545 - 1TET C18 20 3.805 1.085 2.555 - 1TET C19 21 3.885 0.848 2.508 - 1TET N1 22 3.763 0.835 2.431 - 1TET C20 23 3.886 0.766 2.635 - 1TET C21 24 3.471 1.187 2.332 - 1TET C22 25 3.459 1.138 2.205 - 1TET H1 26 3.784 1.140 2.108 - 1TET H2 27 3.799 1.276 2.324 - 1TET H3 28 3.778 1.406 2.774 - 1TET H4 29 3.524 1.716 2.946 - 1TET H5 30 3.399 1.605 2.886 - 1TET H6 31 3.473 1.718 2.775 - 1TET H7 32 3.417 1.565 2.630 - 1TET H8 33 3.413 1.419 2.448 - 1TET H9 34 3.975 1.370 2.638 - 1TET H10 35 4.161 1.220 2.594 - 1TET H11 36 4.122 0.977 2.557 - 1TET H12 37 3.701 1.057 2.537 - 1TET H13 38 3.975 0.826 2.450 - 1TET H14 39 3.676 0.866 2.474 - 1TET H15 40 3.980 0.785 2.689 - 1TET H16 41 3.869 0.661 2.616 - 1TET H17 42 3.804 0.798 2.700 - 1TET H18 43 3.387 1.197 2.399 - 1TET H19 44 3.362 1.109 2.170 - 2TET C23 45 3.760 0.801 2.295 - 2TET O3 46 3.865 0.782 2.232 - 2TET C24 47 3.635 0.783 2.221 - 2TET C25 48 3.640 0.721 2.096 - 2TET C26 49 3.524 0.690 2.026 - 2TET C27 50 3.396 0.729 2.082 - 2TET C28 51 3.269 0.710 2.009 - 2TET C29 52 3.142 0.666 2.061 - 2TET C30 53 3.024 0.665 1.979 - 2TET C31 54 3.029 0.702 1.844 - 2TET O4 55 2.911 0.693 1.773 - 2TET C32 56 2.790 0.723 1.845 - 2TET C33 57 3.150 0.733 1.792 - 2TET C34 58 3.269 0.738 1.872 - 2TET C35 59 3.125 0.622 2.200 - 2TET C36 60 3.032 0.693 2.275 - 2TET C37 61 3.011 0.656 2.406 - 2TET C38 62 3.100 0.561 2.467 - 2TET C39 63 3.193 0.485 2.394 - 2TET C40 64 3.201 0.517 2.259 - 2TET C41 65 3.272 0.377 2.462 - 2TET N2 66 3.402 0.362 2.394 - 2TET C42 67 3.198 0.238 2.444 - 2TET C43 68 3.395 0.786 2.210 - 2TET C44 69 3.509 0.815 2.284 - 2TET H20 70 3.732 0.694 2.044 - 2TET H21 71 3.534 0.642 1.930 - 2TET H22 72 2.936 0.630 2.032 - 2TET H23 73 2.714 0.754 1.772 - 2TET H24 74 2.809 0.805 1.914 - 2TET H25 75 2.751 0.640 1.906 - 2TET H26 76 3.148 0.746 1.684 - 2TET H27 77 3.357 0.771 1.819 - 2TET H28 78 2.981 0.778 2.231 - 2TET H29 79 2.941 0.707 2.470 - 2TET H30 80 3.080 0.542 2.572 - 2TET H31 81 3.263 0.460 2.190 - 2TET H32 82 3.288 0.396 2.568 - 2TET H33 83 3.403 0.309 2.307 - 2TET H34 84 3.254 0.155 2.486 - 2TET H35 85 3.175 0.212 2.340 - 2TET H36 86 3.100 0.239 2.495 - 2TET H37 87 3.297 0.811 2.250 - 2TET H38 88 3.498 0.867 2.378 - 3TET C45 89 3.513 0.448 2.425 - 3TET O5 90 3.509 0.518 2.524 - 3TET C46 91 3.639 0.433 2.352 - 3TET C47 92 3.645 0.391 2.218 - 3TET C48 93 3.766 0.369 2.156 - 3TET C49 94 3.885 0.392 2.226 - 3TET C50 95 4.019 0.385 2.164 - 3TET C51 96 4.056 0.275 2.080 - 3TET C52 97 4.177 0.284 2.008 - 3TET C53 98 4.256 0.397 2.012 - 3TET O6 99 4.364 0.399 1.922 - 3TET C54 100 4.454 0.512 1.918 - 3TET C55 101 4.221 0.500 2.100 - 3TET C56 102 4.106 0.492 2.173 - 3TET C57 103 3.978 0.148 2.065 - 3TET C58 104 3.951 0.091 1.939 - 3TET C59 105 3.868 -0.020 1.928 - 3TET C60 106 3.826 -0.089 2.038 - 3TET C61 107 3.865 -0.043 2.166 - 3TET C62 108 3.933 0.078 2.176 - 3TET C63 109 3.810 -0.112 2.291 - 3TET N3 110 3.800 -0.026 2.405 - 3TET C64 111 3.895 -0.230 2.336 - 3TET C65 112 3.882 0.426 2.358 - 3TET C66 113 3.762 0.448 2.420 - 3TET H39 114 3.553 0.370 2.163 - 3TET H40 115 3.762 0.331 2.055 - 3TET H41 116 4.208 0.206 1.939 - 3TET H42 117 4.418 0.610 1.886 - 3TET H43 118 4.530 0.489 1.843 - 3TET H44 119 4.506 0.524 2.013 - 3TET H45 120 4.284 0.589 2.106 - 3TET H46 121 4.078 0.585 2.222 - 3TET H47 122 3.983 0.142 1.848 - 3TET H48 123 3.843 -0.072 1.836 - 3TET H49 124 3.762 -0.177 2.030 - 3TET H50 125 3.948 0.125 2.272 - 3TET H51 126 3.708 -0.142 2.261 - 3TET H52 127 3.878 -0.027 2.470 - 3TET H53 128 3.999 -0.198 2.346 - 3TET H54 129 3.892 -0.308 2.261 - 3TET H55 130 3.853 -0.267 2.430 - 3TET H56 131 3.972 0.436 2.417 - 3TET H57 132 3.762 0.473 2.525 - 4TET C67 133 3.691 0.057 2.438 - 4TET O7 134 3.588 0.049 2.379 - 4TET C68 135 3.697 0.145 2.554 - 4TET C69 136 3.820 0.175 2.614 - 4TET C70 137 3.824 0.254 2.730 - 4TET C71 138 3.710 0.315 2.783 - 4TET C72 139 3.717 0.403 2.901 - 4TET C73 140 3.780 0.359 3.021 - 4TET C74 141 3.771 0.442 3.138 - 4TET C75 142 3.699 0.557 3.136 - 4TET O8 143 3.693 0.638 3.246 - 4TET C76 144 3.800 0.640 3.341 - 4TET C77 145 3.642 0.599 3.014 - 4TET C78 146 3.656 0.529 2.896 - 4TET C79 147 3.855 0.235 3.041 - 4TET C80 148 3.989 0.245 3.091 - 4TET C81 149 4.066 0.135 3.097 - 4TET C82 150 4.020 0.014 3.055 - 4TET C83 151 3.892 -0.002 3.003 - 4TET C84 152 3.808 0.111 2.997 - 4TET C85 153 3.849 -0.135 2.939 - 4TET N4 154 3.852 -0.122 2.795 - 4TET C86 155 3.707 -0.174 2.990 - 4TET C87 156 3.590 0.288 2.717 - 4TET C88 157 3.583 0.204 2.611 - 4TET H58 158 3.918 0.142 2.581 - 4TET H59 159 3.921 0.278 2.774 - 4TET H60 160 3.823 0.412 3.229 - 4TET H61 161 3.800 0.545 3.394 - 4TET H62 162 3.785 0.716 3.418 - 4TET H63 163 3.897 0.647 3.289 - 4TET H64 164 3.589 0.693 3.005 - 4TET H65 165 3.617 0.570 2.804 - 4TET H66 166 4.027 0.340 3.127 - 4TET H67 167 4.168 0.150 3.133 - 4TET H68 168 4.094 -0.067 3.049 - 4TET H69 169 3.704 0.098 2.963 - 4TET H70 170 3.922 -0.213 2.965 - 4TET H71 171 3.810 -0.042 2.747 - 4TET H72 172 3.669 -0.264 2.941 - 4TET H73 173 3.635 -0.097 2.963 - 4TET H74 174 3.701 -0.197 3.097 - 4TET H75 175 3.497 0.320 2.763 - 4TET H76 176 3.482 0.179 2.582 - 5CAP C89 177 3.692 0.966 1.814 - 5CAP O9 178 3.679 0.984 1.953 - 5CAP H77 179 3.799 0.953 1.793 - 5CAP H78 180 3.652 1.050 1.758 - 5CAP H79 181 3.649 0.869 1.785 - 6CAP C90 182 4.228 -0.370 2.806 - 6CAP C91 183 4.178 -0.260 2.716 - 6CAP C92 184 4.197 -0.303 2.571 - 6CAP C93 185 4.248 -0.137 2.756 - 6CAP O10 186 4.041 -0.251 2.758 - 6CAP C94 187 3.964 -0.150 2.720 - 6CAP O11 188 3.981 -0.091 2.614 - 6CAP H80 189 4.337 -0.382 2.796 - 6CAP H81 190 4.182 -0.466 2.781 - 6CAP H82 191 4.196 -0.354 2.909 - 6CAP H83 192 4.303 -0.314 2.545 - 6CAP H84 193 4.156 -0.238 2.493 - 6CAP H85 194 4.147 -0.398 2.552 - 6CAP H86 195 4.354 -0.154 2.737 - 6CAP H87 196 4.218 -0.049 2.700 - 6CAP H88 197 4.244 -0.114 2.863 - 4.31259 4.31259 4.31259 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268400.0 - 197 - 1TET C1 1 3.347 1.152 2.672 - 1TET O1 2 3.302 1.170 2.786 - 1TET C2 3 3.467 1.065 2.657 - 1TET C3 4 3.488 1.002 2.529 - 1TET C4 5 3.608 0.932 2.513 - 1TET C5 6 3.700 0.921 2.619 - 1TET C6 7 3.816 0.835 2.598 - 1TET C7 8 3.913 0.859 2.499 - 1TET C8 9 4.027 0.783 2.498 - 1TET C9 10 4.048 0.686 2.590 - 1TET O2 11 4.175 0.631 2.593 - 1TET C10 12 4.213 0.536 2.695 - 1TET C11 13 3.954 0.661 2.687 - 1TET C12 14 3.841 0.738 2.698 - 1TET C13 15 3.901 0.962 2.397 - 1TET C14 16 3.965 1.083 2.404 - 1TET C15 17 3.985 1.160 2.292 - 1TET C16 18 3.922 1.125 2.171 - 1TET C17 19 3.847 1.009 2.167 - 1TET C18 20 3.841 0.925 2.281 - 1TET C19 21 3.786 0.958 2.035 - 1TET N1 22 3.645 0.923 2.061 - 1TET C20 23 3.854 0.834 1.976 - 1TET C21 24 3.667 0.972 2.741 - 1TET C22 25 3.557 1.054 2.758 - 1TET H1 26 3.413 1.010 2.450 - 1TET H2 27 3.624 0.886 2.416 - 1TET H3 28 4.108 0.805 2.428 - 1TET H4 29 4.245 0.589 2.786 - 1TET H5 30 4.303 0.483 2.659 - 1TET H6 31 4.137 0.461 2.713 - 1TET H7 32 3.970 0.598 2.774 - 1TET H8 33 3.786 0.728 2.790 - 1TET H9 34 4.013 1.119 2.496 - 1TET H10 35 4.052 1.245 2.302 - 1TET H11 36 3.942 1.177 2.078 - 1TET H12 37 3.789 0.830 2.276 - 1TET H13 38 3.799 1.036 1.959 - 1TET H14 39 3.617 0.830 2.091 - 1TET H15 40 3.816 0.812 1.876 - 1TET H16 41 3.842 0.748 2.043 - 1TET H17 42 3.960 0.855 1.961 - 1TET H18 43 3.732 0.963 2.827 - 1TET H19 44 3.544 1.107 2.852 - 2TET C23 45 3.539 1.010 2.042 - 2TET O3 46 3.560 1.124 2.014 - 2TET C24 47 3.405 0.955 2.063 - 2TET C25 48 3.380 0.823 2.020 - 2TET C26 49 3.253 0.773 2.041 - 2TET C27 50 3.149 0.843 2.100 - 2TET C28 51 3.015 0.779 2.123 - 2TET C29 52 2.997 0.655 2.193 - 2TET C30 53 2.869 0.596 2.200 - 2TET C31 54 2.754 0.666 2.149 - 2TET O4 55 2.630 0.610 2.177 - 2TET C32 56 2.585 0.634 2.312 - 2TET C33 57 2.768 0.788 2.086 - 2TET C34 58 2.897 0.848 2.079 - 2TET C35 59 3.112 0.583 2.255 - 2TET C36 60 3.118 0.442 2.239 - 2TET C37 61 3.225 0.372 2.299 - 2TET C38 62 3.328 0.442 2.361 - 2TET C39 63 3.324 0.577 2.383 - 2TET C40 64 3.211 0.648 2.330 - 2TET C41 65 3.432 0.664 2.449 - 2TET N2 66 3.564 0.611 2.424 - 2TET C42 67 3.403 0.679 2.595 - 2TET C43 68 3.176 0.971 2.147 - 2TET C44 69 3.305 1.030 2.136 - 2TET H20 70 3.456 0.754 1.983 - 2TET H21 71 3.231 0.672 2.006 - 2TET H22 72 2.857 0.501 2.251 - 2TET H23 73 2.540 0.543 2.350 - 2TET H24 74 2.520 0.723 2.308 - 2TET H25 75 2.664 0.652 2.386 - 2TET H26 76 2.685 0.853 2.061 - 2TET H27 77 2.903 0.950 2.040 - 2TET H28 78 3.042 0.389 2.185 - 2TET H29 79 3.241 0.264 2.298 - 2TET H30 80 3.411 0.383 2.397 - 2TET H31 81 3.219 0.755 2.345 - 2TET H32 82 3.427 0.762 2.403 - 2TET H33 83 3.597 0.541 2.491 - 2TET H34 84 3.477 0.743 2.642 - 2TET H35 85 3.406 0.580 2.641 - 2TET H36 86 3.302 0.717 2.613 - 2TET H37 87 3.099 1.027 2.200 - 2TET H38 88 3.316 1.130 2.174 - 3TET C45 89 3.626 0.615 2.302 - 3TET O5 90 3.578 0.676 2.207 - 3TET C46 91 3.751 0.540 2.277 - 3TET C47 92 3.833 0.515 2.386 - 3TET C48 93 3.960 0.455 2.358 - 3TET C49 94 4.000 0.426 2.228 - 3TET C50 95 4.131 0.363 2.202 - 3TET C51 96 4.147 0.243 2.129 - 3TET C52 97 4.277 0.189 2.116 - 3TET C53 98 4.393 0.250 2.172 - 3TET O6 99 4.520 0.214 2.163 - 3TET C54 100 4.550 0.076 2.136 - 3TET C55 101 4.368 0.364 2.249 - 3TET C56 102 4.239 0.421 2.257 - 3TET C57 103 4.030 0.167 2.078 - 3TET C58 104 4.026 0.122 1.948 - 3TET C59 105 3.921 0.051 1.902 - 3TET C60 106 3.818 0.010 1.990 - 3TET C61 107 3.819 0.050 2.124 - 3TET C62 108 3.926 0.125 2.172 - 3TET C63 109 3.704 0.006 2.211 - 3TET N3 110 3.694 0.105 2.320 - 3TET C64 111 3.717 -0.133 2.263 - 3TET C65 112 3.915 0.458 2.122 - 3TET C66 113 3.789 0.514 2.144 - 3TET H39 114 3.806 0.529 2.489 - 3TET H40 115 4.020 0.430 2.445 - 3TET H41 116 4.296 0.104 2.050 - 3TET H42 117 4.635 0.045 2.198 - 3TET H43 118 4.561 0.062 2.028 - 3TET H44 119 4.468 0.010 2.164 - 3TET H45 120 4.442 0.418 2.308 - 3TET H46 121 4.225 0.512 2.314 - 3TET H47 122 4.102 0.158 1.880 - 3TET H48 123 3.918 0.025 1.796 - 3TET H49 124 3.733 -0.044 1.948 - 3TET H50 125 3.935 0.156 2.275 - 3TET H51 126 3.613 0.008 2.153 - 3TET H52 127 3.778 0.110 2.378 - 3TET H53 128 3.639 -0.147 2.339 - 3TET H54 129 3.811 -0.157 2.313 - 3TET H55 130 3.704 -0.203 2.181 - 3TET H56 131 3.943 0.430 2.021 - 3TET H57 132 3.731 0.535 2.054 - 4TET C67 133 3.581 0.137 2.392 - 4TET O7 134 3.472 0.093 2.347 - 4TET C68 135 3.592 0.218 2.512 - 4TET C69 136 3.482 0.239 2.597 - 4TET C70 137 3.500 0.307 2.722 - 4TET C71 138 3.624 0.364 2.756 - 4TET C72 139 3.639 0.439 2.885 - 4TET C73 140 3.751 0.436 2.974 - 4TET C74 141 3.751 0.518 3.090 - 4TET C75 142 3.651 0.616 3.111 - 4TET O8 143 3.663 0.692 3.225 - 4TET C76 144 3.619 0.830 3.220 - 4TET C77 145 3.542 0.622 3.021 - 4TET C78 146 3.536 0.532 2.914 - 4TET C79 147 3.864 0.341 2.951 - 4TET C80 148 3.999 0.386 2.965 - 4TET C81 149 4.114 0.303 2.963 - 4TET C82 150 4.090 0.169 2.939 - 4TET C83 151 3.962 0.118 2.921 - 4TET C84 152 3.855 0.204 2.921 - 4TET C85 153 3.954 -0.028 2.888 - 4TET N4 154 3.889 -0.041 2.753 - 4TET C86 155 3.861 -0.103 2.990 - 4TET C87 156 3.727 0.343 2.665 - 4TET C88 157 3.714 0.273 2.547 - 4TET H58 158 3.384 0.196 2.574 - 4TET H59 159 3.420 0.327 2.793 - 4TET H60 160 3.837 0.504 3.156 - 4TET H61 161 3.677 0.879 3.298 - 4TET H62 162 3.513 0.835 3.250 - 4TET H63 163 3.631 0.882 3.125 - 4TET H64 164 3.466 0.697 3.037 - 4TET H65 165 3.448 0.537 2.850 - 4TET H66 166 4.014 0.491 2.991 - 4TET H67 167 4.213 0.344 2.976 - 4TET H68 168 4.174 0.100 2.935 - 4TET H69 169 3.754 0.171 2.901 - 4TET H70 170 4.055 -0.072 2.890 - 4TET H71 171 3.796 -0.004 2.741 - 4TET H72 172 3.861 -0.208 2.961 - 4TET H73 173 3.757 -0.071 2.991 - 4TET H74 174 3.901 -0.091 3.092 - 4TET H75 175 3.820 0.397 2.675 - 4TET H76 176 3.808 0.267 2.491 - 5CAP C89 177 3.193 1.312 2.602 - 5CAP O9 178 3.301 1.219 2.563 - 5CAP H77 179 3.110 1.262 2.653 - 5CAP H78 180 3.146 1.352 2.512 - 5CAP H79 181 3.236 1.397 2.655 - 6CAP C90 182 4.176 0.170 2.518 - 6CAP C91 183 4.185 0.024 2.549 - 6CAP C92 184 4.323 -0.005 2.610 - 6CAP C93 185 4.177 -0.068 2.424 - 6CAP O10 186 4.097 -0.014 2.648 - 6CAP C94 187 3.964 -0.013 2.639 - 6CAP O11 188 3.907 0.021 2.545 - 6CAP H80 189 4.093 0.181 2.446 - 6CAP H81 190 4.263 0.211 2.468 - 6CAP H82 191 4.163 0.233 2.607 - 6CAP H83 192 4.332 0.056 2.699 - 6CAP H84 193 4.403 0.020 2.539 - 6CAP H85 194 4.332 -0.113 2.628 - 6CAP H86 195 4.253 -0.050 2.347 - 6CAP H87 196 4.190 -0.171 2.459 - 6CAP H88 197 4.079 -0.060 2.377 - 4.32751 4.32751 4.32751 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270000.0 - 197 - 1TET C1 1 3.535 1.100 2.033 - 1TET O1 2 3.418 1.091 1.989 - 1TET C2 3 3.551 1.161 2.165 - 1TET C3 4 3.684 1.199 2.208 - 1TET C4 5 3.698 1.267 2.330 - 1TET C5 6 3.589 1.288 2.421 - 1TET C6 7 3.609 1.344 2.558 - 1TET C7 8 3.727 1.321 2.633 - 1TET C8 9 3.748 1.399 2.752 - 1TET C9 10 3.657 1.487 2.799 - 1TET O2 11 3.684 1.556 2.914 - 1TET C10 12 3.578 1.619 2.984 - 1TET C11 13 3.536 1.494 2.729 - 1TET C12 14 3.509 1.418 2.614 - 1TET C13 15 3.828 1.214 2.600 - 1TET C14 16 3.964 1.248 2.576 - 1TET C15 17 4.055 1.157 2.526 - 1TET C16 18 4.014 1.030 2.514 - 1TET C17 19 3.889 0.985 2.542 - 1TET C18 20 3.795 1.079 2.582 - 1TET C19 21 3.862 0.838 2.519 - 1TET N1 22 3.727 0.823 2.450 - 1TET C20 23 3.870 0.761 2.648 - 1TET C21 24 3.466 1.240 2.381 - 1TET C22 25 3.447 1.181 2.255 - 1TET H1 26 3.769 1.178 2.144 - 1TET H2 27 3.797 1.305 2.353 - 1TET H3 28 3.840 1.379 2.806 - 1TET H4 29 3.551 1.713 2.936 - 1TET H5 30 3.609 1.645 3.086 - 1TET H6 31 3.493 1.550 2.984 - 1TET H7 32 3.452 1.549 2.768 - 1TET H8 33 3.411 1.432 2.568 - 1TET H9 34 3.990 1.354 2.577 - 1TET H10 35 4.159 1.184 2.503 - 1TET H11 36 4.092 0.962 2.480 - 1TET H12 37 3.692 1.048 2.599 - 1TET H13 38 3.937 0.797 2.451 - 1TET H14 39 3.662 0.752 2.484 - 1TET H15 40 3.974 0.745 2.677 - 1TET H16 41 3.810 0.671 2.655 - 1TET H17 42 3.821 0.826 2.722 - 1TET H18 43 3.379 1.246 2.445 - 1TET H19 44 3.348 1.158 2.218 - 2TET C23 45 3.720 0.829 2.311 - 2TET O3 46 3.815 0.877 2.245 - 2TET C24 47 3.595 0.784 2.247 - 2TET C25 48 3.595 0.708 2.135 - 2TET C26 49 3.475 0.667 2.073 - 2TET C27 50 3.357 0.720 2.118 - 2TET C28 51 3.243 0.682 2.035 - 2TET C29 52 3.115 0.647 2.087 - 2TET C30 53 3.003 0.626 2.001 - 2TET C31 54 3.015 0.662 1.869 - 2TET O4 55 2.900 0.656 1.786 - 2TET C32 56 2.912 0.642 1.642 - 2TET C33 57 3.141 0.709 1.822 - 2TET C34 58 3.255 0.714 1.900 - 2TET C35 59 3.100 0.605 2.227 - 2TET C36 60 2.982 0.633 2.306 - 2TET C37 61 2.972 0.589 2.441 - 2TET C38 62 3.072 0.514 2.499 - 2TET C39 63 3.192 0.489 2.429 - 2TET C40 64 3.200 0.523 2.296 - 2TET C41 65 3.295 0.403 2.502 - 2TET N2 66 3.423 0.406 2.426 - 2TET C42 67 3.248 0.265 2.500 - 2TET C43 68 3.354 0.793 2.239 - 2TET C44 69 3.477 0.829 2.303 - 2TET H20 70 3.692 0.675 2.099 - 2TET H21 71 3.485 0.612 1.981 - 2TET H22 72 2.909 0.592 2.041 - 2TET H23 73 2.813 0.641 1.595 - 2TET H24 74 2.978 0.558 1.620 - 2TET H25 75 2.964 0.726 1.595 - 2TET H26 76 3.143 0.729 1.716 - 2TET H27 77 3.349 0.758 1.868 - 2TET H28 78 2.902 0.687 2.258 - 2TET H29 79 2.881 0.612 2.495 - 2TET H30 80 3.052 0.482 2.602 - 2TET H31 81 3.279 0.484 2.233 - 2TET H32 82 3.313 0.428 2.608 - 2TET H33 83 3.438 0.331 2.357 - 2TET H34 84 3.242 0.222 2.399 - 2TET H35 85 3.147 0.250 2.539 - 2TET H36 86 3.311 0.194 2.555 - 2TET H37 87 3.257 0.817 2.281 - 2TET H38 88 3.468 0.879 2.400 - 3TET C45 89 3.536 0.483 2.457 - 3TET O5 90 3.534 0.549 2.559 - 3TET C46 91 3.658 0.460 2.371 - 3TET C47 92 3.637 0.408 2.239 - 3TET C48 93 3.741 0.395 2.144 - 3TET C49 94 3.869 0.434 2.179 - 3TET C50 95 3.976 0.431 2.083 - 3TET C51 96 4.008 0.317 2.003 - 3TET C52 97 4.114 0.325 1.906 - 3TET C53 98 4.191 0.440 1.892 - 3TET O6 99 4.298 0.462 1.805 - 3TET C54 100 4.333 0.348 1.713 - 3TET C55 101 4.157 0.554 1.971 - 3TET C56 102 4.053 0.552 2.069 - 3TET C57 103 3.945 0.190 2.016 - 3TET C58 104 3.871 0.137 1.906 - 3TET C59 105 3.803 0.018 1.915 - 3TET C60 106 3.808 -0.055 2.033 - 3TET C61 107 3.875 -0.004 2.149 - 3TET C62 108 3.935 0.124 2.144 - 3TET C63 109 3.874 -0.091 2.275 - 3TET N3 110 3.873 -0.002 2.387 - 3TET C64 111 3.993 -0.185 2.290 - 3TET C65 112 3.891 0.495 2.307 - 3TET C66 113 3.787 0.503 2.398 - 3TET H39 114 3.547 0.356 2.211 - 3TET H40 115 3.718 0.346 2.051 - 3TET H41 116 4.130 0.236 1.846 - 3TET H42 117 4.252 0.303 1.655 - 3TET H43 118 4.386 0.269 1.770 - 3TET H44 119 4.402 0.391 1.640 - 3TET H45 120 4.209 0.649 1.957 - 3TET H46 121 4.024 0.644 2.121 - 3TET H47 122 3.877 0.185 1.810 - 3TET H48 123 3.750 -0.014 1.827 - 3TET H49 124 3.762 -0.153 2.035 - 3TET H50 125 3.992 0.166 2.225 - 3TET H51 126 3.785 -0.155 2.273 - 3TET H52 127 3.938 -0.023 2.463 - 3TET H53 128 4.087 -0.129 2.292 - 3TET H54 129 4.004 -0.250 2.203 - 3TET H55 130 3.982 -0.242 2.382 - 3TET H56 131 3.990 0.534 2.328 - 3TET H57 132 3.804 0.542 2.498 - 4TET C67 133 3.762 0.065 2.430 - 4TET O7 134 3.656 0.053 2.369 - 4TET C68 135 3.770 0.143 2.555 - 4TET C69 136 3.895 0.184 2.613 - 4TET C70 137 3.896 0.267 2.732 - 4TET C71 138 3.778 0.300 2.793 - 4TET C72 139 3.773 0.391 2.909 - 4TET C73 140 3.829 0.356 3.035 - 4TET C74 141 3.836 0.452 3.137 - 4TET C75 142 3.804 0.584 3.105 - 4TET O8 143 3.817 0.675 3.208 - 4TET C76 144 3.784 0.813 3.182 - 4TET C77 145 3.749 0.617 2.978 - 4TET C78 146 3.729 0.521 2.884 - 4TET C79 147 3.875 0.219 3.064 - 4TET C80 148 3.998 0.204 3.134 - 4TET C81 149 4.055 0.074 3.150 - 4TET C82 150 3.991 -0.041 3.096 - 4TET C83 151 3.873 -0.030 3.020 - 4TET C84 152 3.813 0.098 3.015 - 4TET C85 153 3.811 -0.153 2.950 - 4TET N4 154 3.832 -0.137 2.807 - 4TET C86 155 3.662 -0.168 2.978 - 4TET C87 156 3.657 0.265 2.738 - 4TET C88 157 3.656 0.179 2.625 - 4TET H58 158 3.990 0.173 2.560 - 4TET H59 159 3.991 0.289 2.780 - 4TET H60 160 3.872 0.420 3.234 - 4TET H61 161 3.832 0.843 3.088 - 4TET H62 162 3.830 0.870 3.264 - 4TET H63 163 3.678 0.834 3.180 - 4TET H64 164 3.716 0.720 2.963 - 4TET H65 165 3.685 0.546 2.788 - 4TET H66 166 4.060 0.285 3.170 - 4TET H67 167 4.149 0.067 3.205 - 4TET H68 168 4.040 -0.137 3.108 - 4TET H69 169 3.722 0.112 2.958 - 4TET H70 170 3.850 -0.248 2.987 - 4TET H71 171 3.796 -0.049 2.768 - 4TET H72 172 3.625 -0.171 3.081 - 4TET H73 173 3.633 -0.265 2.935 - 4TET H74 174 3.606 -0.095 2.918 - 4TET H75 175 3.565 0.291 2.791 - 4TET H76 176 3.560 0.150 2.583 - 5CAP C89 177 3.625 0.977 1.856 - 5CAP O9 178 3.647 1.066 1.968 - 5CAP H77 179 3.572 1.026 1.775 - 5CAP H78 180 3.581 0.881 1.886 - 5CAP H79 181 3.720 0.944 1.811 - 6CAP C90 182 4.163 -0.369 2.641 - 6CAP C91 183 4.157 -0.297 2.777 - 6CAP C92 184 4.239 -0.166 2.767 - 6CAP C93 185 4.202 -0.389 2.897 - 6CAP O10 186 4.019 -0.276 2.807 - 6CAP C94 187 3.946 -0.178 2.746 - 6CAP O11 188 3.964 -0.134 2.631 - 6CAP H80 189 4.265 -0.399 2.614 - 6CAP H81 190 4.136 -0.296 2.563 - 6CAP H82 191 4.088 -0.449 2.639 - 6CAP H83 192 4.223 -0.122 2.668 - 6CAP H84 193 4.346 -0.177 2.787 - 6CAP H85 194 4.201 -0.095 2.842 - 6CAP H86 195 4.299 -0.434 2.874 - 6CAP H87 196 4.206 -0.324 2.985 - 6CAP H88 197 4.123 -0.463 2.906 - 4.32332 4.32332 4.32332 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270400.0 - 197 - 1TET C1 1 3.358 1.157 2.226 - 1TET O1 2 3.245 1.139 2.256 - 1TET C2 3 3.454 1.189 2.325 - 1TET C3 4 3.590 1.210 2.293 - 1TET C4 5 3.681 1.238 2.393 - 1TET C5 6 3.641 1.252 2.522 - 1TET C6 7 3.730 1.308 2.626 - 1TET C7 8 3.863 1.263 2.646 - 1TET C8 9 3.948 1.337 2.728 - 1TET C9 10 3.902 1.450 2.797 - 1TET O2 11 3.994 1.513 2.882 - 1TET C10 12 3.962 1.647 2.920 - 1TET C11 13 3.776 1.489 2.779 - 1TET C12 14 3.691 1.420 2.694 - 1TET C13 15 3.924 1.148 2.570 - 1TET C14 16 4.045 1.160 2.502 - 1TET C15 17 4.105 1.053 2.429 - 1TET C16 18 4.038 0.926 2.432 - 1TET C17 19 3.916 0.912 2.500 - 1TET C18 20 3.859 1.021 2.565 - 1TET C19 21 3.850 0.776 2.505 - 1TET N1 22 3.724 0.780 2.427 - 1TET C20 23 3.825 0.724 2.648 - 1TET C21 24 3.508 1.222 2.552 - 1TET C22 25 3.413 1.192 2.457 - 1TET H1 26 3.620 1.209 2.189 - 1TET H2 27 3.787 1.255 2.376 - 1TET H3 28 4.050 1.301 2.741 - 1TET H4 29 3.866 1.647 2.973 - 1TET H5 30 3.950 1.712 2.832 - 1TET H6 31 4.035 1.698 2.985 - 1TET H7 32 3.718 1.558 2.840 - 1TET H8 33 3.592 1.465 2.688 - 1TET H9 34 4.085 1.261 2.501 - 1TET H10 35 4.198 1.078 2.378 - 1TET H11 36 4.080 0.838 2.385 - 1TET H12 37 3.764 1.002 2.616 - 1TET H13 38 3.913 0.700 2.458 - 1TET H14 39 3.634 0.784 2.475 - 1TET H15 40 3.918 0.714 2.704 - 1TET H16 41 3.785 0.623 2.635 - 1TET H17 42 3.750 0.785 2.699 - 1TET H18 43 3.488 1.232 2.659 - 1TET H19 44 3.310 1.183 2.490 - 2TET C23 45 3.720 0.743 2.294 - 2TET O3 46 3.827 0.728 2.231 - 2TET C24 47 3.585 0.731 2.229 - 2TET C25 48 3.565 0.659 2.111 - 2TET C26 49 3.441 0.655 2.052 - 2TET C27 50 3.328 0.711 2.104 - 2TET C28 51 3.194 0.696 2.044 - 2TET C29 52 3.078 0.666 2.121 - 2TET C30 53 2.954 0.692 2.059 - 2TET C31 54 2.943 0.734 1.928 - 2TET O4 55 2.825 0.760 1.865 - 2TET C32 56 2.704 0.738 1.944 - 2TET C33 57 3.059 0.754 1.854 - 2TET C34 58 3.183 0.738 1.911 - 2TET C35 59 3.079 0.616 2.256 - 2TET C36 60 2.996 0.672 2.353 - 2TET C37 61 2.998 0.616 2.482 - 2TET C38 62 3.080 0.509 2.515 - 2TET C39 63 3.170 0.461 2.417 - 2TET C40 64 3.162 0.507 2.289 - 2TET C41 65 3.271 0.351 2.455 - 2TET N2 66 3.391 0.349 2.367 - 2TET C42 67 3.210 0.221 2.439 - 2TET C43 68 3.346 0.792 2.219 - 2TET C44 69 3.472 0.802 2.278 - 2TET H20 70 3.649 0.613 2.060 - 2TET H21 71 3.429 0.594 1.963 - 2TET H22 72 2.869 0.667 2.121 - 2TET H23 73 2.611 0.781 1.905 - 2TET H24 74 2.715 0.779 2.045 - 2TET H25 75 2.681 0.631 1.945 - 2TET H26 76 3.047 0.787 1.750 - 2TET H27 77 3.268 0.753 1.847 - 2TET H28 78 2.934 0.758 2.331 - 2TET H29 79 2.934 0.658 2.559 - 2TET H30 80 3.079 0.468 2.615 - 2TET H31 81 3.224 0.467 2.208 - 2TET H32 82 3.301 0.365 2.558 - 2TET H33 83 3.391 0.281 2.291 - 2TET H34 84 3.216 0.184 2.336 - 2TET H35 85 3.103 0.213 2.463 - 2TET H36 86 3.266 0.147 2.496 - 2TET H37 87 3.266 0.855 2.259 - 2TET H38 88 3.483 0.867 2.364 - 3TET C45 89 3.506 0.423 2.386 - 3TET O5 90 3.499 0.519 2.461 - 3TET C46 91 3.633 0.395 2.314 - 3TET C47 92 3.635 0.347 2.184 - 3TET C48 93 3.752 0.324 2.106 - 3TET C49 94 3.876 0.344 2.163 - 3TET C50 95 3.997 0.323 2.083 - 3TET C51 96 4.020 0.205 2.012 - 3TET C52 97 4.134 0.194 1.926 - 3TET C53 98 4.219 0.304 1.920 - 3TET O6 99 4.323 0.290 1.832 - 3TET C54 100 4.449 0.314 1.886 - 3TET C55 101 4.197 0.419 1.999 - 3TET C56 102 4.085 0.425 2.078 - 3TET C57 103 3.930 0.083 2.009 - 3TET C58 104 3.893 0.015 1.890 - 3TET C59 105 3.827 -0.103 1.892 - 3TET C60 106 3.794 -0.164 2.013 - 3TET C61 107 3.824 -0.098 2.140 - 3TET C62 108 3.893 0.027 2.137 - 3TET C63 109 3.787 -0.161 2.270 - 3TET N3 110 3.778 -0.068 2.383 - 3TET C64 111 3.899 -0.261 2.307 - 3TET C65 112 3.879 0.385 2.292 - 3TET C66 113 3.761 0.425 2.361 - 3TET H39 114 3.539 0.337 2.136 - 3TET H40 115 3.729 0.295 2.003 - 3TET H41 116 4.161 0.101 1.878 - 3TET H42 117 4.498 0.227 1.932 - 3TET H43 118 4.461 0.394 1.960 - 3TET H44 119 4.508 0.340 1.798 - 3TET H45 120 4.264 0.503 1.994 - 3TET H46 121 4.077 0.515 2.139 - 3TET H47 122 3.929 0.046 1.793 - 3TET H48 123 3.805 -0.157 1.799 - 3TET H49 124 3.757 -0.266 2.017 - 3TET H50 125 3.914 0.081 2.228 - 3TET H51 126 3.697 -0.221 2.257 - 3TET H52 127 3.860 -0.070 2.444 - 3TET H53 128 3.916 -0.333 2.225 - 3TET H54 129 3.869 -0.316 2.397 - 3TET H55 130 3.991 -0.212 2.339 - 3TET H56 131 3.979 0.411 2.326 - 3TET H57 132 3.776 0.463 2.462 - 4TET C67 133 3.670 0.001 2.417 - 4TET O7 134 3.564 -0.020 2.359 - 4TET C68 135 3.682 0.113 2.522 - 4TET C69 136 3.804 0.173 2.556 - 4TET C70 137 3.811 0.274 2.648 - 4TET C71 138 3.690 0.317 2.710 - 4TET C72 139 3.693 0.416 2.818 - 4TET C73 140 3.792 0.415 2.921 - 4TET C74 141 3.804 0.524 3.008 - 4TET C75 142 3.717 0.631 3.000 - 4TET O8 143 3.711 0.735 3.086 - 4TET C76 144 3.767 0.722 3.216 - 4TET C77 145 3.618 0.630 2.905 - 4TET C78 146 3.606 0.530 2.808 - 4TET C79 147 3.883 0.296 2.955 - 4TET C80 148 4.011 0.319 3.006 - 4TET C81 149 4.102 0.213 3.043 - 4TET C82 150 4.061 0.082 3.022 - 4TET C83 151 3.929 0.058 2.976 - 4TET C84 152 3.842 0.165 2.947 - 4TET C85 153 3.890 -0.081 2.940 - 4TET N4 154 3.887 -0.083 2.792 - 4TET C86 155 3.753 -0.110 2.991 - 4TET C87 156 3.566 0.258 2.678 - 4TET C88 157 3.566 0.148 2.591 - 4TET H58 158 3.895 0.150 2.500 - 4TET H59 159 3.912 0.307 2.672 - 4TET H60 160 3.875 0.518 3.089 - 4TET H61 161 3.876 0.711 3.213 - 4TET H62 162 3.726 0.642 3.279 - 4TET H63 163 3.747 0.817 3.267 - 4TET H64 164 3.552 0.715 2.898 - 4TET H65 165 3.537 0.539 2.725 - 4TET H66 166 4.041 0.422 3.018 - 4TET H67 167 4.197 0.233 3.091 - 4TET H68 168 4.130 0.003 3.049 - 4TET H69 169 3.744 0.139 2.907 - 4TET H70 170 3.961 -0.153 2.980 - 4TET H71 171 3.812 -0.029 2.749 - 4TET H72 172 3.726 -0.069 3.089 - 4TET H73 173 3.735 -0.217 3.004 - 4TET H74 174 3.669 -0.075 2.931 - 4TET H75 175 3.476 0.291 2.729 - 4TET H76 176 3.471 0.095 2.578 - 5CAP C89 177 3.317 1.126 1.993 - 5CAP O9 178 3.408 1.152 2.103 - 5CAP H77 179 3.369 1.061 1.922 - 5CAP H78 180 3.287 1.218 1.941 - 5CAP H79 181 3.228 1.075 2.031 - 6CAP C90 182 4.260 -0.229 2.613 - 6CAP C91 183 4.237 -0.098 2.698 - 6CAP C92 184 4.240 0.032 2.618 - 6CAP C93 185 4.353 -0.084 2.794 - 6CAP O10 186 4.123 -0.108 2.783 - 6CAP C94 187 3.999 -0.089 2.721 - 6CAP O11 188 3.975 -0.108 2.601 - 6CAP H80 189 4.259 -0.311 2.685 - 6CAP H81 190 4.364 -0.226 2.577 - 6CAP H82 191 4.189 -0.244 2.532 - 6CAP H83 192 4.199 0.115 2.676 - 6CAP H84 193 4.186 0.029 2.522 - 6CAP H85 194 4.345 0.051 2.598 - 6CAP H86 195 4.346 -0.169 2.862 - 6CAP H87 196 4.454 -0.075 2.754 - 6CAP H88 197 4.338 0.004 2.858 - 4.33628 4.33628 4.33628 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272400.0 - 197 - 1TET C1 1 3.662 1.032 1.995 - 1TET O1 2 3.556 1.015 1.928 - 1TET C2 3 3.663 1.093 2.126 - 1TET C3 4 3.781 1.134 2.194 - 1TET C4 5 3.777 1.194 2.322 - 1TET C5 6 3.659 1.219 2.390 - 1TET C6 7 3.662 1.298 2.513 - 1TET C7 8 3.757 1.278 2.618 - 1TET C8 9 3.756 1.367 2.730 - 1TET C9 10 3.666 1.479 2.733 - 1TET O2 11 3.690 1.567 2.836 - 1TET C10 12 3.619 1.690 2.831 - 1TET C11 13 3.572 1.494 2.627 - 1TET C12 14 3.565 1.398 2.528 - 1TET C13 15 3.840 1.157 2.634 - 1TET C14 16 3.979 1.165 2.664 - 1TET C15 17 4.055 1.048 2.671 - 1TET C16 18 3.995 0.924 2.641 - 1TET C17 19 3.862 0.917 2.615 - 1TET C18 20 3.783 1.030 2.612 - 1TET C19 21 3.794 0.785 2.582 - 1TET N1 22 3.688 0.781 2.481 - 1TET C20 23 3.731 0.725 2.709 - 1TET C21 24 3.542 1.178 2.326 - 1TET C22 25 3.540 1.118 2.197 - 1TET H1 26 3.879 1.131 2.148 - 1TET H2 27 3.874 1.214 2.365 - 1TET H3 28 3.828 1.361 2.811 - 1TET H4 29 3.660 1.748 2.749 - 1TET H5 30 3.636 1.739 2.928 - 1TET H6 31 3.511 1.679 2.822 - 1TET H7 32 3.508 1.582 2.620 - 1TET H8 33 3.481 1.399 2.460 - 1TET H9 34 4.017 1.263 2.691 - 1TET H10 35 4.159 1.048 2.705 - 1TET H11 36 4.054 0.832 2.648 - 1TET H12 37 3.677 1.021 2.591 - 1TET H13 38 3.867 0.717 2.538 - 1TET H14 39 3.597 0.743 2.507 - 1TET H15 40 3.660 0.643 2.690 - 1TET H16 41 3.667 0.792 2.766 - 1TET H17 42 3.810 0.689 2.776 - 1TET H18 43 3.454 1.187 2.389 - 1TET H19 44 3.446 1.093 2.148 - 2TET C23 45 3.704 0.766 2.344 - 2TET O3 46 3.814 0.769 2.298 - 2TET C24 47 3.584 0.746 2.258 - 2TET C25 48 3.588 0.698 2.128 - 2TET C26 49 3.482 0.686 2.043 - 2TET C27 50 3.358 0.714 2.095 - 2TET C28 51 3.239 0.704 2.008 - 2TET C29 52 3.112 0.647 2.056 - 2TET C30 53 3.002 0.632 1.963 - 2TET C31 54 3.013 0.674 1.835 - 2TET O4 55 2.903 0.655 1.751 - 2TET C32 56 2.871 0.757 1.653 - 2TET C33 57 3.129 0.738 1.790 - 2TET C34 58 3.238 0.759 1.876 - 2TET C35 59 3.090 0.590 2.197 - 2TET C36 60 2.983 0.628 2.269 - 2TET C37 61 2.965 0.582 2.403 - 2TET C38 62 3.054 0.495 2.458 - 2TET C39 63 3.164 0.454 2.386 - 2TET C40 64 3.180 0.510 2.258 - 2TET C41 65 3.258 0.355 2.457 - 2TET N2 66 3.387 0.354 2.394 - 2TET C42 67 3.205 0.215 2.451 - 2TET C43 68 3.344 0.778 2.223 - 2TET C44 69 3.460 0.782 2.308 - 2TET H20 70 3.686 0.674 2.087 - 2TET H21 71 3.492 0.647 1.942 - 2TET H22 72 2.911 0.588 2.001 - 2TET H23 73 2.842 0.853 1.697 - 2TET H24 74 2.786 0.722 1.592 - 2TET H25 75 2.950 0.771 1.579 - 2TET H26 76 3.137 0.788 1.694 - 2TET H27 77 3.326 0.808 1.834 - 2TET H28 78 2.916 0.698 2.219 - 2TET H29 79 2.878 0.616 2.459 - 2TET H30 80 3.031 0.460 2.559 - 2TET H31 81 3.274 0.482 2.210 - 2TET H32 82 3.272 0.385 2.561 - 2TET H33 83 3.412 0.264 2.356 - 2TET H34 84 3.106 0.223 2.496 - 2TET H35 85 3.267 0.150 2.514 - 2TET H36 86 3.195 0.177 2.350 - 2TET H37 87 3.245 0.812 2.253 - 2TET H38 88 3.452 0.831 2.404 - 3TET C45 89 3.493 0.432 2.438 - 3TET O5 90 3.469 0.524 2.516 - 3TET C46 91 3.627 0.424 2.373 - 3TET C47 92 3.640 0.381 2.239 - 3TET C48 93 3.761 0.369 2.174 - 3TET C49 94 3.878 0.401 2.245 - 3TET C50 95 4.007 0.402 2.166 - 3TET C51 96 4.048 0.294 2.083 - 3TET C52 97 4.166 0.317 2.009 - 3TET C53 98 4.242 0.426 2.022 - 3TET O6 99 4.356 0.424 1.951 - 3TET C54 100 4.446 0.531 1.964 - 3TET C55 101 4.213 0.517 2.120 - 3TET C56 102 4.092 0.504 2.188 - 3TET C57 103 3.972 0.166 2.071 - 3TET C58 104 3.957 0.114 1.942 - 3TET C59 105 3.881 0.001 1.921 - 3TET C60 106 3.815 -0.065 2.024 - 3TET C61 107 3.828 -0.021 2.158 - 3TET C62 108 3.911 0.094 2.170 - 3TET C63 109 3.765 -0.095 2.272 - 3TET N3 110 3.778 -0.014 2.395 - 3TET C64 111 3.828 -0.233 2.297 - 3TET C65 112 3.874 0.435 2.378 - 3TET C66 113 3.750 0.443 2.440 - 3TET H39 114 3.549 0.362 2.184 - 3TET H40 115 3.759 0.334 2.070 - 3TET H41 116 4.195 0.242 1.936 - 3TET H42 117 4.536 0.501 1.910 - 3TET H43 118 4.474 0.545 2.069 - 3TET H44 119 4.398 0.620 1.922 - 3TET H45 120 4.280 0.598 2.145 - 3TET H46 121 4.066 0.591 2.247 - 3TET H47 122 3.996 0.160 1.851 - 3TET H48 123 3.859 -0.036 1.821 - 3TET H49 124 3.748 -0.146 2.000 - 3TET H50 125 3.931 0.133 2.270 - 3TET H51 126 3.659 -0.103 2.246 - 3TET H52 127 3.858 -0.028 2.456 - 3TET H53 128 3.770 -0.287 2.373 - 3TET H54 129 3.930 -0.217 2.332 - 3TET H55 130 3.841 -0.289 2.204 - 3TET H56 131 3.964 0.464 2.431 - 3TET H57 132 3.750 0.476 2.543 - 4TET C67 133 3.677 0.073 2.432 - 4TET O7 134 3.584 0.093 2.356 - 4TET C68 135 3.683 0.142 2.560 - 4TET C69 136 3.805 0.195 2.613 - 4TET C70 137 3.802 0.276 2.728 - 4TET C71 138 3.682 0.304 2.799 - 4TET C72 139 3.686 0.386 2.925 - 4TET C73 140 3.775 0.372 3.036 - 4TET C74 141 3.765 0.460 3.143 - 4TET C75 142 3.663 0.556 3.146 - 4TET O8 143 3.659 0.641 3.257 - 4TET C76 144 3.560 0.751 3.258 - 4TET C77 145 3.574 0.561 3.040 - 4TET C78 146 3.590 0.488 2.926 - 4TET C79 147 3.878 0.267 3.040 - 4TET C80 148 4.011 0.298 3.084 - 4TET C81 149 4.105 0.197 3.080 - 4TET C82 150 4.069 0.067 3.034 - 4TET C83 151 3.942 0.038 2.996 - 4TET C84 152 3.841 0.138 3.007 - 4TET C85 153 3.912 -0.100 2.942 - 4TET N4 154 3.905 -0.080 2.799 - 4TET C86 155 3.787 -0.158 2.994 - 4TET C87 156 3.563 0.250 2.749 - 4TET C88 157 3.569 0.162 2.636 - 4TET H58 158 3.896 0.191 2.554 - 4TET H59 159 3.895 0.321 2.761 - 4TET H60 160 3.838 0.452 3.222 - 4TET H61 161 3.569 0.805 3.353 - 4TET H62 162 3.463 0.701 3.255 - 4TET H63 163 3.576 0.823 3.178 - 4TET H64 164 3.500 0.640 3.027 - 4TET H65 165 3.520 0.507 2.845 - 4TET H66 166 4.032 0.401 3.110 - 4TET H67 167 4.209 0.215 3.104 - 4TET H68 168 4.149 -0.006 3.036 - 4TET H69 169 3.735 0.125 2.983 - 4TET H70 170 3.991 -0.169 2.972 - 4TET H71 171 3.842 -0.005 2.771 - 4TET H72 172 3.702 -0.104 2.952 - 4TET H73 173 3.792 -0.143 3.103 - 4TET H74 174 3.778 -0.267 2.979 - 4TET H75 175 3.481 0.257 2.819 - 4TET H76 176 3.475 0.117 2.604 - 5CAP C89 177 3.785 0.937 1.810 - 5CAP O9 178 3.785 1.003 1.941 - 5CAP H77 179 3.887 0.920 1.776 - 5CAP H78 180 3.728 0.993 1.735 - 5CAP H79 181 3.746 0.835 1.818 - 6CAP C90 182 4.216 -0.270 2.551 - 6CAP C91 183 4.235 -0.190 2.675 - 6CAP C92 184 4.302 -0.053 2.646 - 6CAP C93 185 4.324 -0.274 2.765 - 6CAP O10 186 4.115 -0.180 2.756 - 6CAP C94 187 4.003 -0.112 2.705 - 6CAP O11 188 3.986 -0.072 2.588 - 6CAP H80 189 4.314 -0.296 2.511 - 6CAP H81 190 4.173 -0.211 2.468 - 6CAP H82 191 4.156 -0.361 2.563 - 6CAP H83 192 4.288 0.011 2.734 - 6CAP H84 193 4.262 -0.006 2.556 - 6CAP H85 194 4.411 -0.068 2.642 - 6CAP H86 195 4.273 -0.344 2.831 - 6CAP H87 196 4.411 -0.314 2.712 - 6CAP H88 197 4.360 -0.204 2.841 - 4.32271 4.32271 4.32271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272600.0 - 197 - 1TET C1 1 4.093 1.269 2.945 - 1TET O1 2 4.089 1.310 3.061 - 1TET C2 3 3.962 1.211 2.897 - 1TET C3 4 3.963 1.118 2.790 - 1TET C4 5 3.845 1.053 2.747 - 1TET C5 6 3.722 1.070 2.816 - 1TET C6 7 3.604 0.991 2.782 - 1TET C7 8 3.578 0.953 2.642 - 1TET C8 9 3.472 0.860 2.621 - 1TET C9 10 3.407 0.792 2.724 - 1TET O2 11 3.307 0.705 2.691 - 1TET C10 12 3.196 0.689 2.779 - 1TET C11 13 3.438 0.834 2.856 - 1TET C12 14 3.536 0.933 2.882 - 1TET C13 15 3.636 1.029 2.525 - 1TET C14 16 3.635 1.168 2.529 - 1TET C15 17 3.699 1.234 2.417 - 1TET C16 18 3.754 1.162 2.318 - 1TET C17 19 3.744 1.022 2.307 - 1TET C18 20 3.679 0.955 2.418 - 1TET C19 21 3.803 0.959 2.190 - 1TET N1 22 3.707 0.855 2.146 - 1TET C20 23 3.940 0.897 2.221 - 1TET C21 24 3.719 1.164 2.918 - 1TET C22 25 3.835 1.233 2.963 - 1TET H1 26 4.056 1.100 2.740 - 1TET H2 27 3.856 0.972 2.674 - 1TET H3 28 3.444 0.841 2.518 - 1TET H4 29 3.111 0.655 2.718 - 1TET H5 30 3.164 0.781 2.828 - 1TET H6 31 3.213 0.609 2.851 - 1TET H7 32 3.392 0.783 2.940 - 1TET H8 33 3.571 0.941 2.984 - 1TET H9 34 3.597 1.221 2.616 - 1TET H10 35 3.707 1.342 2.417 - 1TET H11 36 3.807 1.216 2.240 - 1TET H12 37 3.685 0.847 2.424 - 1TET H13 38 3.820 1.029 2.106 - 1TET H14 39 3.641 0.818 2.215 - 1TET H15 40 3.927 0.829 2.305 - 1TET H16 41 4.015 0.973 2.239 - 1TET H17 42 3.969 0.836 2.134 - 1TET H18 43 3.625 1.189 2.969 - 1TET H19 44 3.831 1.310 3.040 - 2TET C23 45 3.689 0.823 2.011 - 2TET O3 46 3.775 0.842 1.932 - 2TET C24 47 3.573 0.749 1.974 - 2TET C25 48 3.452 0.783 2.025 - 2TET C26 49 3.338 0.724 1.986 - 2TET C27 50 3.335 0.622 1.894 - 2TET C28 51 3.209 0.551 1.855 - 2TET C29 52 3.097 0.519 1.938 - 2TET C30 53 2.979 0.462 1.883 - 2TET C31 54 2.971 0.418 1.753 - 2TET O4 55 2.856 0.347 1.723 - 2TET C32 56 2.857 0.284 1.595 - 2TET C33 57 3.078 0.443 1.672 - 2TET C34 58 3.193 0.510 1.718 - 2TET C35 59 3.093 0.560 2.078 - 2TET C36 60 2.979 0.634 2.122 - 2TET C37 61 2.958 0.654 2.263 - 2TET C38 62 3.053 0.606 2.356 - 2TET C39 63 3.168 0.545 2.309 - 2TET C40 64 3.181 0.517 2.171 - 2TET C41 65 3.277 0.505 2.414 - 2TET N2 66 3.411 0.483 2.353 - 2TET C42 67 3.228 0.373 2.468 - 2TET C43 68 3.458 0.594 1.835 - 2TET C44 69 3.580 0.652 1.866 - 2TET H20 70 3.450 0.863 2.097 - 2TET H21 71 3.243 0.754 2.031 - 2TET H22 72 2.899 0.445 1.953 - 2TET H23 73 2.764 0.229 1.582 - 2TET H24 74 2.940 0.212 1.590 - 2TET H25 75 2.864 0.357 1.514 - 2TET H26 76 3.088 0.418 1.566 - 2TET H27 77 3.272 0.528 1.646 - 2TET H28 78 2.908 0.665 2.044 - 2TET H29 79 2.867 0.706 2.294 - 2TET H30 80 3.045 0.631 2.461 - 2TET H31 81 3.258 0.448 2.136 - 2TET H32 82 3.287 0.576 2.497 - 2TET H33 83 3.446 0.387 2.347 - 2TET H34 84 3.286 0.350 2.558 - 2TET H35 85 3.247 0.297 2.393 - 2TET H36 86 3.124 0.375 2.500 - 2TET H37 87 3.459 0.509 1.767 - 2TET H38 88 3.668 0.610 1.821 - 3TET C45 89 3.498 0.581 2.322 - 3TET O5 90 3.461 0.700 2.321 - 3TET C46 91 3.627 0.548 2.266 - 3TET C47 92 3.622 0.487 2.139 - 3TET C48 93 3.745 0.443 2.080 - 3TET C49 94 3.868 0.471 2.142 - 3TET C50 95 3.995 0.420 2.082 - 3TET C51 96 4.013 0.293 2.025 - 3TET C52 97 4.130 0.252 1.973 - 3TET C53 98 4.246 0.331 1.983 - 3TET O6 99 4.366 0.276 1.936 - 3TET C54 100 4.478 0.370 1.937 - 3TET C55 101 4.234 0.462 2.037 - 3TET C56 102 4.105 0.504 2.078 - 3TET C57 103 3.906 0.199 2.026 - 3TET C58 104 3.846 0.157 1.908 - 3TET C59 105 3.742 0.067 1.910 - 3TET C60 106 3.686 0.030 2.035 - 3TET C61 107 3.749 0.065 2.153 - 3TET C62 108 3.862 0.145 2.147 - 3TET C63 109 3.683 0.019 2.284 - 3TET N3 110 3.721 0.101 2.397 - 3TET C64 111 3.721 -0.123 2.315 - 3TET C65 112 3.871 0.542 2.265 - 3TET C66 113 3.753 0.579 2.326 - 3TET H39 114 3.526 0.478 2.088 - 3TET H40 115 3.735 0.397 1.982 - 3TET H41 116 4.138 0.155 1.924 - 3TET H42 117 4.501 0.409 2.036 - 3TET H43 118 4.459 0.454 1.870 - 3TET H44 119 4.566 0.318 1.896 - 3TET H45 120 4.315 0.533 2.048 - 3TET H46 121 4.098 0.602 2.124 - 3TET H47 122 3.879 0.181 1.808 - 3TET H48 123 3.702 0.028 1.817 - 3TET H49 124 3.596 -0.031 2.045 - 3TET H50 125 3.909 0.166 2.243 - 3TET H51 126 3.575 0.029 2.268 - 3TET H52 127 3.783 0.055 2.464 - 3TET H53 128 3.700 -0.153 2.419 - 3TET H54 129 3.828 -0.129 2.294 - 3TET H55 130 3.670 -0.188 2.242 - 3TET H56 131 3.969 0.562 2.309 - 3TET H57 132 3.753 0.625 2.424 - 4TET C67 133 3.653 0.211 2.443 - 4TET O7 134 3.545 0.234 2.390 - 4TET C68 135 3.707 0.292 2.555 - 4TET C69 136 3.618 0.387 2.613 - 4TET C70 137 3.664 0.477 2.706 - 4TET C71 138 3.802 0.479 2.751 - 4TET C72 139 3.857 0.558 2.868 - 4TET C73 140 3.937 0.510 2.972 - 4TET C74 141 3.962 0.588 3.081 - 4TET C75 142 3.920 0.723 3.093 - 4TET O8 143 3.965 0.804 3.197 - 4TET C76 144 3.971 0.944 3.176 - 4TET C77 145 3.848 0.771 2.980 - 4TET C78 146 3.810 0.688 2.873 - 4TET C79 147 3.973 0.370 2.993 - 4TET C80 148 4.100 0.349 3.046 - 4TET C81 149 4.141 0.218 3.066 - 4TET C82 150 4.061 0.109 3.039 - 4TET C83 151 3.925 0.128 3.004 - 4TET C84 152 3.887 0.261 2.975 - 4TET C85 153 3.827 0.017 2.984 - 4TET N4 154 3.790 0.010 2.839 - 4TET C86 155 3.710 0.031 3.080 - 4TET C87 156 3.889 0.383 2.686 - 4TET C88 157 3.841 0.292 2.592 - 4TET H58 158 3.511 0.383 2.589 - 4TET H59 159 3.597 0.551 2.750 - 4TET H60 160 4.006 0.551 3.174 - 4TET H61 161 4.045 0.985 3.246 - 4TET H62 162 3.873 0.990 3.195 - 4TET H63 163 4.000 0.967 3.073 - 4TET H64 164 3.823 0.877 2.964 - 4TET H65 165 3.750 0.727 2.791 - 4TET H66 166 4.165 0.432 3.072 - 4TET H67 167 4.240 0.191 3.103 - 4TET H68 168 4.107 0.013 3.061 - 4TET H69 169 3.787 0.272 2.935 - 4TET H70 170 3.878 -0.077 3.005 - 4TET H71 171 3.701 0.044 2.805 - 4TET H72 172 3.651 -0.062 3.086 - 4TET H73 173 3.645 0.112 3.047 - 4TET H74 174 3.739 0.046 3.183 - 4TET H75 175 3.992 0.382 2.718 - 4TET H76 176 3.909 0.218 2.550 - 5CAP C89 177 4.325 1.330 2.923 - 5CAP O9 178 4.204 1.272 2.864 - 5CAP H77 179 4.312 1.436 2.944 - 5CAP H78 180 4.402 1.327 2.847 - 5CAP H79 181 4.360 1.275 3.011 - 6CAP C90 182 4.146 -0.048 2.607 - 6CAP C91 183 4.072 -0.166 2.680 - 6CAP C92 184 4.179 -0.243 2.753 - 6CAP C93 185 4.012 -0.250 2.573 - 6CAP O10 186 3.980 -0.111 2.773 - 6CAP C94 187 3.866 -0.043 2.740 - 6CAP O11 188 3.824 -0.019 2.625 - 6CAP H80 189 4.173 0.033 2.675 - 6CAP H81 190 4.080 -0.005 2.531 - 6CAP H82 191 4.237 -0.084 2.560 - 6CAP H83 192 4.233 -0.177 2.821 - 6CAP H84 193 4.253 -0.288 2.687 - 6CAP H85 194 4.138 -0.315 2.824 - 6CAP H86 195 3.959 -0.192 2.497 - 6CAP H87 196 4.093 -0.305 2.525 - 6CAP H88 197 3.939 -0.314 2.624 - 4.32949 4.32949 4.32949 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272800.0 - 197 - 1TET C1 1 3.379 1.260 2.557 - 1TET O1 2 3.371 1.362 2.622 - 1TET C2 3 3.491 1.164 2.575 - 1TET C3 4 3.511 1.056 2.487 - 1TET C4 5 3.619 0.971 2.503 - 1TET C5 6 3.708 0.984 2.607 - 1TET C6 7 3.817 0.892 2.628 - 1TET C7 8 3.920 0.882 2.531 - 1TET C8 9 4.011 0.776 2.537 - 1TET C9 10 4.009 0.686 2.643 - 1TET O2 11 4.102 0.582 2.638 - 1TET C10 12 4.107 0.478 2.745 - 1TET C11 13 3.906 0.697 2.739 - 1TET C12 14 3.820 0.805 2.739 - 1TET C13 15 3.921 0.985 2.425 - 1TET C14 16 3.977 1.111 2.456 - 1TET C15 17 3.972 1.210 2.353 - 1TET C16 18 3.922 1.180 2.225 - 1TET C17 19 3.864 1.053 2.197 - 1TET C18 20 3.873 0.955 2.297 - 1TET C19 21 3.801 1.017 2.064 - 1TET N1 22 3.666 0.962 2.081 - 1TET C20 23 3.878 0.920 1.981 - 1TET C21 24 3.684 1.081 2.707 - 1TET C22 25 3.583 1.174 2.685 - 1TET H1 26 3.449 1.041 2.399 - 1TET H2 27 3.638 0.897 2.426 - 1TET H3 28 4.086 0.760 2.460 - 1TET H4 29 4.043 0.392 2.723 - 1TET H5 30 4.087 0.518 2.844 - 1TET H6 31 4.206 0.432 2.740 - 1TET H7 32 3.906 0.621 2.817 - 1TET H8 33 3.750 0.830 2.819 - 1TET H9 34 4.025 1.137 2.549 - 1TET H10 35 4.013 1.308 2.376 - 1TET H11 36 3.937 1.260 2.152 - 1TET H12 37 3.832 0.857 2.275 - 1TET H13 38 3.799 1.108 2.005 - 1TET H14 39 3.654 0.870 2.124 - 1TET H15 40 3.828 0.897 1.887 - 1TET H16 41 3.887 0.826 2.036 - 1TET H17 42 3.979 0.956 1.959 - 1TET H18 43 3.746 1.083 2.796 - 1TET H19 44 3.583 1.256 2.757 - 2TET C23 45 3.551 1.039 2.072 - 2TET O3 46 3.567 1.162 2.063 - 2TET C24 47 3.420 0.983 2.077 - 2TET C25 48 3.387 0.849 2.043 - 2TET C26 49 3.258 0.798 2.059 - 2TET C27 50 3.157 0.873 2.121 - 2TET C28 51 3.024 0.813 2.152 - 2TET C29 52 3.008 0.687 2.213 - 2TET C30 53 2.882 0.631 2.229 - 2TET C31 54 2.770 0.695 2.172 - 2TET O4 55 2.642 0.637 2.170 - 2TET C32 56 2.619 0.506 2.215 - 2TET C33 57 2.787 0.816 2.114 - 2TET C34 58 2.908 0.882 2.110 - 2TET C35 59 3.124 0.609 2.260 - 2TET C36 60 3.127 0.470 2.231 - 2TET C37 61 3.240 0.389 2.268 - 2TET C38 62 3.341 0.446 2.337 - 2TET C39 63 3.342 0.586 2.371 - 2TET C40 64 3.230 0.659 2.333 - 2TET C41 65 3.460 0.644 2.444 - 2TET N2 66 3.588 0.586 2.406 - 2TET C42 67 3.432 0.630 2.595 - 2TET C43 68 3.187 1.007 2.149 - 2TET C44 69 3.308 1.064 2.121 - 2TET H20 70 3.462 0.777 2.013 - 2TET H21 71 3.251 0.691 2.036 - 2TET H22 72 2.869 0.541 2.287 - 2TET H23 73 2.521 0.475 2.178 - 2TET H24 74 2.626 0.506 2.324 - 2TET H25 75 2.693 0.434 2.178 - 2TET H26 76 2.705 0.876 2.076 - 2TET H27 77 2.929 0.974 2.057 - 2TET H28 78 3.050 0.437 2.161 - 2TET H29 79 3.247 0.290 2.225 - 2TET H30 80 3.437 0.394 2.344 - 2TET H31 81 3.229 0.763 2.366 - 2TET H32 82 3.459 0.751 2.423 - 2TET H33 83 3.613 0.493 2.439 - 2TET H34 84 3.415 0.523 2.613 - 2TET H35 85 3.348 0.696 2.618 - 2TET H36 86 3.515 0.669 2.654 - 2TET H37 87 3.106 1.065 2.193 - 2TET H38 88 3.331 1.166 2.146 - 3TET C45 89 3.672 0.639 2.313 - 3TET O5 90 3.627 0.733 2.245 - 3TET C46 91 3.796 0.561 2.282 - 3TET C47 92 3.867 0.511 2.386 - 3TET C48 93 3.982 0.436 2.356 - 3TET C49 94 4.026 0.409 2.227 - 3TET C50 95 4.152 0.322 2.204 - 3TET C51 96 4.150 0.212 2.116 - 3TET C52 97 4.268 0.148 2.089 - 3TET C53 98 4.392 0.179 2.150 - 3TET O6 99 4.505 0.109 2.147 - 3TET C54 100 4.541 0.023 2.034 - 3TET C55 101 4.389 0.293 2.239 - 3TET C56 102 4.271 0.360 2.258 - 3TET C57 103 4.019 0.166 2.059 - 3TET C58 104 3.991 0.169 1.920 - 3TET C59 105 3.867 0.130 1.880 - 3TET C60 106 3.770 0.092 1.973 - 3TET C61 107 3.796 0.087 2.110 - 3TET C62 108 3.924 0.126 2.155 - 3TET C63 109 3.684 0.042 2.206 - 3TET N3 110 3.680 0.123 2.332 - 3TET C64 111 3.707 -0.103 2.250 - 3TET C65 112 3.944 0.451 2.126 - 3TET C66 113 3.837 0.539 2.149 - 3TET H39 114 3.839 0.526 2.490 - 3TET H40 115 4.039 0.402 2.441 - 3TET H41 116 4.266 0.055 2.032 - 3TET H42 117 4.650 0.017 2.023 - 3TET H43 118 4.506 0.059 1.937 - 3TET H44 119 4.507 -0.079 2.051 - 3TET H45 120 4.481 0.325 2.286 - 3TET H46 121 4.274 0.445 2.326 - 3TET H47 122 4.072 0.208 1.859 - 3TET H48 123 3.844 0.141 1.774 - 3TET H49 124 3.673 0.064 1.933 - 3TET H50 125 3.947 0.117 2.262 - 3TET H51 126 3.590 0.057 2.152 - 3TET H52 127 3.769 0.123 2.382 - 3TET H53 128 3.688 -0.171 2.166 - 3TET H54 129 3.636 -0.116 2.332 - 3TET H55 130 3.810 -0.111 2.288 - 3TET H56 131 3.951 0.417 2.024 - 3TET H57 132 3.778 0.581 2.070 - 4TET C67 133 3.575 0.157 2.410 - 4TET O7 134 3.466 0.137 2.363 - 4TET C68 135 3.589 0.225 2.538 - 4TET C69 136 3.476 0.247 2.623 - 4TET C70 137 3.486 0.304 2.753 - 4TET C71 138 3.609 0.350 2.797 - 4TET C72 139 3.635 0.408 2.927 - 4TET C73 140 3.743 0.382 3.023 - 4TET C74 141 3.747 0.457 3.142 - 4TET C75 142 3.665 0.563 3.168 - 4TET O8 143 3.687 0.636 3.281 - 4TET C76 144 3.577 0.712 3.343 - 4TET C77 145 3.561 0.593 3.071 - 4TET C78 146 3.545 0.511 2.959 - 4TET C79 147 3.850 0.283 3.003 - 4TET C80 148 3.983 0.309 3.041 - 4TET C81 149 4.081 0.211 3.024 - 4TET C82 150 4.051 0.089 2.964 - 4TET C83 151 3.919 0.060 2.928 - 4TET C84 152 3.820 0.153 2.951 - 4TET C85 153 3.897 -0.069 2.857 - 4TET N4 154 3.876 -0.034 2.717 - 4TET C86 155 3.784 -0.154 2.917 - 4TET C87 156 3.721 0.345 2.707 - 4TET C88 157 3.714 0.275 2.586 - 4TET H58 158 3.380 0.207 2.587 - 4TET H59 159 3.400 0.316 2.817 - 4TET H60 160 3.827 0.444 3.216 - 4TET H61 161 3.486 0.651 3.345 - 4TET H62 162 3.563 0.810 3.296 - 4TET H63 163 3.601 0.733 3.447 - 4TET H64 164 3.489 0.673 3.086 - 4TET H65 165 3.463 0.534 2.891 - 4TET H66 166 4.009 0.406 3.083 - 4TET H67 167 4.186 0.222 3.049 - 4TET H68 168 4.126 0.014 2.939 - 4TET H69 169 3.717 0.136 2.920 - 4TET H70 170 3.988 -0.130 2.860 - 4TET H71 171 3.787 0.011 2.695 - 4TET H72 172 3.758 -0.244 2.860 - 4TET H73 173 3.692 -0.096 2.935 - 4TET H74 174 3.821 -0.203 3.008 - 4TET H75 175 3.814 0.393 2.737 - 4TET H76 176 3.799 0.270 2.519 - 5CAP C89 177 3.190 1.325 2.437 - 5CAP O9 178 3.288 1.224 2.464 - 5CAP H77 179 3.243 1.394 2.371 - 5CAP H78 180 3.154 1.382 2.523 - 5CAP H79 181 3.106 1.277 2.384 - 6CAP C90 182 4.207 0.155 2.527 - 6CAP C91 183 4.206 0.002 2.551 - 6CAP C92 184 4.338 -0.025 2.629 - 6CAP C93 185 4.201 -0.072 2.414 - 6CAP O10 186 4.099 -0.049 2.637 - 6CAP C94 187 3.969 -0.002 2.616 - 6CAP O11 188 3.922 0.060 2.522 - 6CAP H80 189 4.192 0.220 2.614 - 6CAP H81 190 4.133 0.181 2.451 - 6CAP H82 191 4.304 0.185 2.486 - 6CAP H83 192 4.432 0.002 2.580 - 6CAP H84 193 4.359 -0.130 2.652 - 6CAP H85 194 4.319 0.032 2.721 - 6CAP H86 195 4.226 -0.178 2.428 - 6CAP H87 196 4.105 -0.063 2.362 - 6CAP H88 197 4.279 -0.030 2.349 - 4.32378 4.32378 4.32378 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 273200.0 - 197 - 1TET C1 1 3.340 1.069 2.797 - 1TET O1 2 3.340 1.115 2.908 - 1TET C2 3 3.471 1.020 2.745 - 1TET C3 4 3.499 1.000 2.610 - 1TET C4 5 3.621 0.950 2.569 - 1TET C5 6 3.721 0.902 2.656 - 1TET C6 7 3.844 0.836 2.606 - 1TET C7 8 3.913 0.871 2.484 - 1TET C8 9 4.027 0.799 2.447 - 1TET C9 10 4.073 0.692 2.524 - 1TET O2 11 4.186 0.633 2.480 - 1TET C10 12 4.261 0.538 2.562 - 1TET C11 13 4.004 0.656 2.637 - 1TET C12 14 3.889 0.724 2.673 - 1TET C13 15 3.879 0.981 2.395 - 1TET C14 16 3.887 1.109 2.444 - 1TET C15 17 3.843 1.214 2.355 - 1TET C16 18 3.802 1.188 2.228 - 1TET C17 19 3.798 1.060 2.175 - 1TET C18 20 3.839 0.955 2.261 - 1TET C19 21 3.758 1.025 2.032 - 1TET N1 22 3.624 0.973 2.046 - 1TET C20 23 3.846 0.918 1.961 - 1TET C21 24 3.697 0.922 2.791 - 1TET C22 25 3.573 0.978 2.833 - 1TET H1 26 3.424 1.033 2.538 - 1TET H2 27 3.643 0.937 2.464 - 1TET H3 28 4.078 0.808 2.351 - 1TET H4 29 4.351 0.514 2.503 - 1TET H5 30 4.196 0.451 2.570 - 1TET H6 31 4.286 0.577 2.661 - 1TET H7 32 4.041 0.578 2.703 - 1TET H8 33 3.835 0.692 2.762 - 1TET H9 34 3.919 1.143 2.541 - 1TET H10 35 3.845 1.315 2.396 - 1TET H11 36 3.779 1.275 2.168 - 1TET H12 37 3.848 0.852 2.226 - 1TET H13 38 3.768 1.110 1.964 - 1TET H14 39 3.615 0.902 2.117 - 1TET H15 40 3.946 0.963 1.962 - 1TET H16 41 3.811 0.911 1.857 - 1TET H17 42 3.841 0.817 2.003 - 1TET H18 43 3.767 0.882 2.864 - 1TET H19 44 3.563 0.987 2.941 - 2TET C23 45 3.514 1.052 2.043 - 2TET O3 46 3.519 1.172 2.015 - 2TET C24 47 3.388 0.982 2.068 - 2TET C25 48 3.377 0.846 2.056 - 2TET C26 49 3.254 0.778 2.070 - 2TET C27 50 3.139 0.844 2.109 - 2TET C28 51 3.009 0.774 2.123 - 2TET C29 52 2.997 0.639 2.173 - 2TET C30 53 2.866 0.573 2.159 - 2TET C31 54 2.755 0.631 2.088 - 2TET O4 55 2.640 0.554 2.085 - 2TET C32 56 2.532 0.590 1.999 - 2TET C33 57 2.771 0.762 2.039 - 2TET C34 58 2.891 0.835 2.061 - 2TET C35 59 3.109 0.564 2.247 - 2TET C36 60 3.123 0.431 2.243 - 2TET C37 61 3.220 0.362 2.310 - 2TET C38 62 3.319 0.436 2.382 - 2TET C39 63 3.308 0.574 2.395 - 2TET C40 64 3.194 0.634 2.338 - 2TET C41 65 3.416 0.660 2.460 - 2TET N2 66 3.553 0.606 2.428 - 2TET C42 67 3.395 0.654 2.614 - 2TET C43 68 3.146 0.984 2.123 - 2TET C44 69 3.269 1.050 2.106 - 2TET H20 70 3.465 0.786 2.035 - 2TET H21 71 3.245 0.671 2.054 - 2TET H22 72 2.863 0.474 2.199 - 2TET H23 73 2.457 0.511 2.010 - 2TET H24 74 2.559 0.594 1.893 - 2TET H25 75 2.482 0.680 2.033 - 2TET H26 76 2.689 0.808 1.985 - 2TET H27 77 2.902 0.939 2.033 - 2TET H28 78 3.053 0.377 2.179 - 2TET H29 79 3.238 0.255 2.298 - 2TET H30 80 3.396 0.380 2.435 - 2TET H31 81 3.176 0.741 2.346 - 2TET H32 82 3.405 0.764 2.429 - 2TET H33 83 3.586 0.518 2.467 - 2TET H34 84 3.404 0.550 2.648 - 2TET H35 85 3.300 0.704 2.633 - 2TET H36 86 3.475 0.707 2.667 - 2TET H37 87 3.059 1.043 2.149 - 2TET H38 88 3.277 1.159 2.113 - 3TET C45 89 3.629 0.651 2.317 - 3TET O5 90 3.595 0.739 2.245 - 3TET C46 91 3.735 0.558 2.274 - 3TET C47 92 3.824 0.508 2.377 - 3TET C48 93 3.937 0.429 2.343 - 3TET C49 94 3.965 0.392 2.208 - 3TET C50 95 4.091 0.323 2.177 - 3TET C51 96 4.097 0.195 2.117 - 3TET C52 97 4.218 0.135 2.089 - 3TET C53 98 4.340 0.201 2.112 - 3TET O6 99 4.446 0.126 2.071 - 3TET C54 100 4.576 0.190 2.057 - 3TET C55 101 4.338 0.333 2.168 - 3TET C56 102 4.214 0.391 2.202 - 3TET C57 103 3.966 0.126 2.099 - 3TET C58 104 3.933 0.087 1.970 - 3TET C59 105 3.812 0.022 1.944 - 3TET C60 106 3.726 -0.010 2.050 - 3TET C61 107 3.759 0.026 2.184 - 3TET C62 108 3.879 0.087 2.201 - 3TET C63 109 3.669 -0.026 2.293 - 3TET N3 110 3.683 0.060 2.413 - 3TET C64 111 3.698 -0.176 2.331 - 3TET C65 112 3.879 0.446 2.112 - 3TET C66 113 3.761 0.527 2.144 - 3TET H39 114 3.802 0.535 2.479 - 3TET H40 115 4.002 0.392 2.422 - 3TET H41 116 4.216 0.036 2.043 - 3TET H42 117 4.569 0.283 1.999 - 3TET H43 118 4.642 0.117 2.009 - 3TET H44 119 4.621 0.222 2.152 - 3TET H45 120 4.433 0.385 2.182 - 3TET H46 121 4.211 0.488 2.250 - 3TET H47 122 4.004 0.106 1.890 - 3TET H48 123 3.782 0.003 1.842 - 3TET H49 124 3.632 -0.060 2.029 - 3TET H50 125 3.907 0.126 2.299 - 3TET H51 126 3.567 -0.017 2.255 - 3TET H52 127 3.771 0.063 2.463 - 3TET H53 128 3.665 -0.243 2.249 - 3TET H54 129 3.642 -0.204 2.421 - 3TET H55 130 3.803 -0.197 2.347 - 3TET H56 131 3.900 0.433 2.007 - 3TET H57 132 3.708 0.565 2.058 - 4TET C67 133 3.579 0.138 2.458 - 4TET O7 134 3.461 0.117 2.419 - 4TET C68 135 3.606 0.226 2.576 - 4TET C69 136 3.509 0.250 2.670 - 4TET C70 137 3.540 0.333 2.779 - 4TET C71 138 3.663 0.387 2.798 - 4TET C72 139 3.689 0.470 2.920 - 4TET C73 140 3.816 0.474 2.990 - 4TET C74 141 3.823 0.566 3.093 - 4TET C75 142 3.724 0.658 3.123 - 4TET O8 143 3.751 0.748 3.222 - 4TET C76 144 3.643 0.824 3.270 - 4TET C77 145 3.609 0.649 3.051 - 4TET C78 146 3.588 0.557 2.949 - 4TET C79 147 3.933 0.388 2.968 - 4TET C80 148 4.064 0.448 2.975 - 4TET C81 149 4.177 0.373 2.959 - 4TET C82 150 4.160 0.235 2.924 - 4TET C83 151 4.032 0.176 2.929 - 4TET C84 152 3.920 0.252 2.953 - 4TET C85 153 4.016 0.029 2.898 - 4TET N4 154 3.961 0.018 2.766 - 4TET C86 155 3.927 -0.055 2.996 - 4TET C87 156 3.765 0.363 2.700 - 4TET C88 157 3.735 0.283 2.591 - 4TET H58 158 3.412 0.208 2.649 - 4TET H59 159 3.467 0.346 2.859 - 4TET H60 160 3.914 0.570 3.153 - 4TET H61 161 3.681 0.879 3.356 - 4TET H62 162 3.557 0.760 3.288 - 4TET H63 163 3.625 0.901 3.194 - 4TET H64 164 3.528 0.720 3.065 - 4TET H65 165 3.502 0.569 2.884 - 4TET H66 166 4.079 0.555 2.985 - 4TET H67 167 4.276 0.417 2.964 - 4TET H68 168 4.243 0.170 2.902 - 4TET H69 169 3.820 0.211 2.952 - 4TET H70 170 4.114 -0.016 2.911 - 4TET H71 171 3.864 0.051 2.762 - 4TET H72 172 3.931 -0.162 2.972 - 4TET H73 173 3.823 -0.024 2.985 - 4TET H74 174 3.966 -0.039 3.097 - 4TET H75 175 3.866 0.399 2.713 - 4TET H76 176 3.806 0.256 2.513 - 5CAP C89 177 3.106 1.092 2.781 - 5CAP O9 178 3.233 1.071 2.715 - 5CAP H77 179 3.098 1.015 2.858 - 5CAP H78 180 3.016 1.084 2.720 - 5CAP H79 181 3.102 1.189 2.833 - 6CAP C90 182 4.225 0.153 2.468 - 6CAP C91 183 4.229 0.004 2.516 - 6CAP C92 184 4.375 -0.038 2.537 - 6CAP C93 185 4.177 -0.080 2.393 - 6CAP O10 186 4.151 -0.009 2.641 - 6CAP C94 187 4.022 0.027 2.646 - 6CAP O11 188 3.948 0.069 2.558 - 6CAP H80 189 4.126 0.191 2.442 - 6CAP H81 190 4.278 0.159 2.373 - 6CAP H82 191 4.279 0.215 2.542 - 6CAP H83 192 4.416 0.012 2.626 - 6CAP H84 193 4.430 -0.010 2.447 - 6CAP H85 194 4.389 -0.145 2.555 - 6CAP H86 195 4.090 -0.032 2.345 - 6CAP H87 196 4.255 -0.086 2.317 - 6CAP H88 197 4.150 -0.180 2.428 - 4.32254 4.32254 4.32254 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 273600.0 - 197 - 1TET C1 1 3.592 0.929 1.852 - 1TET O1 2 3.496 0.944 1.779 - 1TET C2 3 3.611 1.038 1.948 - 1TET C3 4 3.740 1.080 1.987 - 1TET C4 5 3.762 1.189 2.072 - 1TET C5 6 3.652 1.246 2.136 - 1TET C6 7 3.673 1.357 2.230 - 1TET C7 8 3.763 1.370 2.336 - 1TET C8 9 3.760 1.482 2.422 - 1TET C9 10 3.660 1.582 2.412 - 1TET O2 11 3.676 1.680 2.504 - 1TET C10 12 3.598 1.790 2.492 - 1TET C11 13 3.567 1.568 2.308 - 1TET C12 14 3.573 1.456 2.224 - 1TET C13 15 3.860 1.263 2.361 - 1TET C14 16 3.999 1.285 2.344 - 1TET C15 17 4.089 1.187 2.367 - 1TET C16 18 4.054 1.067 2.416 - 1TET C17 19 3.915 1.035 2.440 - 1TET C18 20 3.825 1.139 2.412 - 1TET C19 21 3.874 0.891 2.480 - 1TET N1 22 3.742 0.867 2.429 - 1TET C20 23 3.874 0.884 2.634 - 1TET C21 24 3.526 1.199 2.104 - 1TET C22 25 3.502 1.088 2.017 - 1TET H1 26 3.829 1.032 1.949 - 1TET H2 27 3.863 1.227 2.086 - 1TET H3 28 3.834 1.489 2.500 - 1TET H4 29 3.494 1.777 2.525 - 1TET H5 30 3.597 1.824 2.389 - 1TET H6 31 3.637 1.872 2.552 - 1TET H7 32 3.488 1.643 2.295 - 1TET H8 33 3.494 1.449 2.151 - 1TET H9 34 4.030 1.385 2.315 - 1TET H10 35 4.194 1.204 2.344 - 1TET H11 36 4.130 0.990 2.423 - 1TET H12 37 3.719 1.125 2.435 - 1TET H13 38 3.948 0.824 2.435 - 1TET H14 39 3.661 0.899 2.481 - 1TET H15 40 3.865 0.778 2.661 - 1TET H16 41 3.788 0.936 2.678 - 1TET H17 42 3.964 0.926 2.679 - 1TET H18 43 3.440 1.244 2.152 - 1TET H19 44 3.401 1.052 2.005 - 2TET C23 45 3.715 0.815 2.304 - 2TET O3 46 3.809 0.811 2.221 - 2TET C24 47 3.576 0.802 2.251 - 2TET C25 48 3.559 0.741 2.124 - 2TET C26 49 3.430 0.727 2.069 - 2TET C27 50 3.321 0.758 2.147 - 2TET C28 51 3.180 0.750 2.099 - 2TET C29 52 3.075 0.700 2.172 - 2TET C30 53 2.949 0.688 2.114 - 2TET C31 54 2.921 0.730 1.982 - 2TET O4 55 2.795 0.722 1.929 - 2TET C32 56 2.743 0.851 1.888 - 2TET C33 57 3.024 0.782 1.909 - 2TET C34 58 3.155 0.791 1.962 - 2TET C35 59 3.087 0.648 2.310 - 2TET C36 60 3.023 0.701 2.422 - 2TET C37 61 3.033 0.644 2.546 - 2TET C38 62 3.118 0.536 2.564 - 2TET C39 63 3.200 0.483 2.461 - 2TET C40 64 3.179 0.542 2.332 - 2TET C41 65 3.280 0.358 2.490 - 2TET N2 66 3.416 0.380 2.458 - 2TET C42 67 3.229 0.243 2.398 - 2TET C43 68 3.339 0.823 2.268 - 2TET C44 69 3.467 0.843 2.321 - 2TET H20 70 3.646 0.716 2.063 - 2TET H21 71 3.414 0.690 1.968 - 2TET H22 72 2.865 0.643 2.166 - 2TET H23 73 2.785 0.895 1.797 - 2TET H24 74 2.769 0.930 1.959 - 2TET H25 75 2.635 0.845 1.875 - 2TET H26 76 3.009 0.814 1.806 - 2TET H27 77 3.237 0.834 1.905 - 2TET H28 78 2.957 0.786 2.408 - 2TET H29 79 2.983 0.682 2.635 - 2TET H30 80 3.136 0.507 2.667 - 2TET H31 81 3.220 0.493 2.244 - 2TET H32 82 3.272 0.337 2.597 - 2TET H33 83 3.448 0.359 2.363 - 2TET H34 84 3.127 0.217 2.426 - 2TET H35 85 3.294 0.155 2.405 - 2TET H36 86 3.228 0.273 2.293 - 2TET H37 87 3.250 0.848 2.325 - 2TET H38 88 3.475 0.883 2.422 - 3TET C45 89 3.512 0.441 2.540 - 3TET O5 90 3.486 0.474 2.654 - 3TET C46 91 3.645 0.452 2.490 - 3TET C47 92 3.674 0.473 2.349 - 3TET C48 93 3.809 0.491 2.308 - 3TET C49 94 3.915 0.495 2.398 - 3TET C50 95 4.059 0.518 2.353 - 3TET C51 96 4.110 0.453 2.238 - 3TET C52 97 4.240 0.490 2.195 - 3TET C53 98 4.323 0.577 2.267 - 3TET O6 99 4.451 0.613 2.241 - 3TET C54 100 4.529 0.530 2.147 - 3TET C55 101 4.271 0.639 2.383 - 3TET C56 102 4.137 0.616 2.421 - 3TET C57 103 4.044 0.336 2.170 - 3TET C58 104 4.023 0.346 2.028 - 3TET C59 105 3.964 0.233 1.967 - 3TET C60 106 3.922 0.119 2.036 - 3TET C61 107 3.943 0.117 2.173 - 3TET C62 108 4.007 0.226 2.238 - 3TET C63 109 3.890 -0.003 2.252 - 3TET N3 110 3.843 0.035 2.389 - 3TET C64 111 4.002 -0.102 2.269 - 3TET C65 112 3.886 0.470 2.534 - 3TET C66 113 3.758 0.452 2.577 - 3TET H39 114 3.595 0.485 2.276 - 3TET H40 115 3.817 0.511 2.202 - 3TET H41 116 4.279 0.439 2.108 - 3TET H42 117 4.631 0.567 2.140 - 3TET H43 118 4.485 0.535 2.046 - 3TET H44 119 4.534 0.424 2.175 - 3TET H45 120 4.325 0.718 2.435 - 3TET H46 121 4.100 0.678 2.502 - 3TET H47 122 4.037 0.434 1.965 - 3TET H48 123 3.944 0.242 1.860 - 3TET H49 124 3.883 0.034 1.982 - 3TET H50 125 4.013 0.217 2.346 - 3TET H51 126 3.808 -0.049 2.196 - 3TET H52 127 3.886 -0.022 2.462 - 3TET H53 128 3.967 -0.190 2.325 - 3TET H54 129 4.086 -0.068 2.330 - 3TET H55 130 4.041 -0.136 2.172 - 3TET H56 131 3.966 0.474 2.607 - 3TET H57 132 3.754 0.450 2.686 - 4TET C67 133 3.716 0.076 2.426 - 4TET O7 134 3.628 0.097 2.336 - 4TET C68 135 3.694 0.100 2.571 - 4TET C69 136 3.800 0.128 2.657 - 4TET C70 137 3.779 0.147 2.792 - 4TET C71 138 3.647 0.162 2.839 - 4TET C72 139 3.613 0.193 2.980 - 4TET C73 140 3.676 0.148 3.099 - 4TET C74 141 3.646 0.206 3.223 - 4TET C75 142 3.554 0.308 3.237 - 4TET O8 143 3.516 0.370 3.354 - 4TET C76 144 3.610 0.369 3.471 - 4TET C77 145 3.498 0.356 3.116 - 4TET C78 146 3.520 0.300 2.997 - 4TET C79 147 3.785 0.045 3.100 - 4TET C80 148 3.895 0.056 3.182 - 4TET C81 149 3.991 -0.048 3.186 - 4TET C82 150 3.982 -0.162 3.105 - 4TET C83 151 3.874 -0.174 3.019 - 4TET C84 152 3.775 -0.071 3.018 - 4TET C85 153 3.858 -0.288 2.920 - 4TET N4 154 3.851 -0.242 2.784 - 4TET C86 155 3.734 -0.368 2.946 - 4TET C87 156 3.537 0.147 2.751 - 4TET C88 157 3.560 0.117 2.619 - 4TET H58 158 3.901 0.126 2.619 - 4TET H59 159 3.870 0.146 2.852 - 4TET H60 160 3.681 0.162 3.316 - 4TET H61 161 3.568 0.425 3.555 - 4TET H62 162 3.706 0.412 3.439 - 4TET H63 163 3.637 0.271 3.509 - 4TET H64 164 3.428 0.438 3.115 - 4TET H65 165 3.485 0.350 2.908 - 4TET H66 166 3.909 0.140 3.250 - 4TET H67 167 4.074 -0.036 3.255 - 4TET H68 168 4.061 -0.234 3.116 - 4TET H69 169 3.690 -0.087 2.951 - 4TET H70 170 3.950 -0.346 2.939 - 4TET H71 171 3.765 -0.193 2.760 - 4TET H72 172 3.640 -0.316 2.926 - 4TET H73 173 3.736 -0.405 3.050 - 4TET H74 174 3.740 -0.455 2.880 - 4TET H75 175 3.436 0.170 2.783 - 4TET H76 176 3.479 0.106 2.548 - 5CAP C89 177 3.656 0.730 1.754 - 5CAP O9 178 3.690 0.844 1.832 - 5CAP H77 179 3.572 0.674 1.796 - 5CAP H78 180 3.741 0.661 1.743 - 5CAP H79 181 3.636 0.761 1.651 - 6CAP C90 182 4.207 -0.269 2.534 - 6CAP C91 183 4.214 -0.217 2.676 - 6CAP C92 184 4.246 -0.067 2.660 - 6CAP C93 185 4.327 -0.299 2.743 - 6CAP O10 186 4.092 -0.256 2.750 - 6CAP C94 187 3.965 -0.209 2.715 - 6CAP O11 188 3.941 -0.137 2.613 - 6CAP H80 189 4.290 -0.241 2.468 - 6CAP H81 190 4.110 -0.237 2.492 - 6CAP H82 191 4.202 -0.379 2.529 - 6CAP H83 192 4.183 -0.002 2.722 - 6CAP H84 193 4.238 -0.020 2.562 - 6CAP H85 194 4.349 -0.047 2.690 - 6CAP H86 195 4.332 -0.277 2.851 - 6CAP H87 196 4.302 -0.405 2.735 - 6CAP H88 197 4.419 -0.280 2.688 - 4.31658 4.31658 4.31658 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274000.0 - 197 - 1TET C1 1 3.631 1.014 2.045 - 1TET O1 2 3.521 0.999 1.999 - 1TET C2 3 3.632 1.078 2.183 - 1TET C3 4 3.756 1.121 2.242 - 1TET C4 5 3.762 1.182 2.366 - 1TET C5 6 3.652 1.213 2.442 - 1TET C6 7 3.659 1.281 2.576 - 1TET C7 8 3.759 1.251 2.675 - 1TET C8 9 3.775 1.338 2.783 - 1TET C9 10 3.704 1.458 2.793 - 1TET O2 11 3.734 1.540 2.900 - 1TET C10 12 3.720 1.682 2.884 - 1TET C11 13 3.609 1.485 2.694 - 1TET C12 14 3.582 1.389 2.593 - 1TET C13 15 3.857 1.140 2.656 - 1TET C14 16 3.995 1.165 2.657 - 1TET C15 17 4.089 1.056 2.640 - 1TET C16 18 4.042 0.932 2.617 - 1TET C17 19 3.903 0.911 2.603 - 1TET C18 20 3.810 1.011 2.623 - 1TET C19 21 3.853 0.765 2.580 - 1TET N1 22 3.738 0.755 2.485 - 1TET C20 23 3.821 0.699 2.714 - 1TET C21 24 3.526 1.173 2.386 - 1TET C22 25 3.519 1.109 2.263 - 1TET H1 26 3.852 1.090 2.203 - 1TET H2 27 3.861 1.196 2.410 - 1TET H3 28 3.842 1.319 2.865 - 1TET H4 29 3.751 1.711 2.784 - 1TET H5 30 3.781 1.739 2.956 - 1TET H6 31 3.618 1.720 2.897 - 1TET H7 32 3.556 1.580 2.691 - 1TET H8 33 3.505 1.409 2.519 - 1TET H9 34 4.028 1.265 2.677 - 1TET H10 35 4.195 1.076 2.636 - 1TET H11 36 4.107 0.847 2.607 - 1TET H12 37 3.703 0.989 2.618 - 1TET H13 38 3.933 0.697 2.548 - 1TET H14 39 3.645 0.744 2.523 - 1TET H15 40 3.808 0.590 2.699 - 1TET H16 41 3.729 0.740 2.755 - 1TET H17 42 3.897 0.705 2.791 - 1TET H18 43 3.437 1.192 2.445 - 1TET H19 44 3.421 1.077 2.229 - 2TET C23 45 3.759 0.734 2.352 - 2TET O3 46 3.869 0.723 2.304 - 2TET C24 47 3.640 0.724 2.258 - 2TET C25 48 3.644 0.673 2.131 - 2TET C26 49 3.533 0.665 2.050 - 2TET C27 50 3.406 0.704 2.091 - 2TET C28 51 3.286 0.690 2.003 - 2TET C29 52 3.157 0.667 2.056 - 2TET C30 53 3.048 0.682 1.973 - 2TET C31 54 3.057 0.709 1.834 - 2TET O4 55 2.953 0.726 1.751 - 2TET C32 56 2.818 0.715 1.802 - 2TET C33 57 3.186 0.728 1.786 - 2TET C34 58 3.301 0.717 1.866 - 2TET C35 59 3.122 0.632 2.195 - 2TET C36 60 3.037 0.711 2.268 - 2TET C37 61 3.005 0.680 2.401 - 2TET C38 62 3.059 0.564 2.458 - 2TET C39 63 3.151 0.480 2.382 - 2TET C40 64 3.180 0.518 2.251 - 2TET C41 65 3.223 0.361 2.445 - 2TET N2 66 3.354 0.341 2.379 - 2TET C42 67 3.130 0.240 2.431 - 2TET C43 68 3.397 0.756 2.215 - 2TET C44 69 3.510 0.760 2.297 - 2TET H20 70 3.738 0.637 2.089 - 2TET H21 71 3.552 0.626 1.951 - 2TET H22 72 2.948 0.670 2.013 - 2TET H23 73 2.796 0.794 1.874 - 2TET H24 74 2.806 0.619 1.851 - 2TET H25 75 2.748 0.727 1.718 - 2TET H26 76 3.199 0.764 1.685 - 2TET H27 77 3.397 0.732 1.816 - 2TET H28 78 2.997 0.801 2.223 - 2TET H29 79 2.937 0.751 2.448 - 2TET H30 80 3.020 0.524 2.552 - 2TET H31 81 3.247 0.459 2.189 - 2TET H32 82 3.236 0.378 2.552 - 2TET H33 83 3.367 0.253 2.329 - 2TET H34 84 3.110 0.211 2.327 - 2TET H35 85 3.036 0.244 2.486 - 2TET H36 86 3.186 0.153 2.468 - 2TET H37 87 3.299 0.784 2.256 - 2TET H38 88 3.488 0.804 2.394 - 3TET C45 89 3.468 0.413 2.409 - 3TET O5 90 3.468 0.499 2.498 - 3TET C46 91 3.594 0.386 2.332 - 3TET C47 92 3.595 0.334 2.199 - 3TET C48 93 3.718 0.323 2.128 - 3TET C49 94 3.839 0.353 2.193 - 3TET C50 95 3.964 0.363 2.112 - 3TET C51 96 4.009 0.254 2.034 - 3TET C52 97 4.123 0.279 1.949 - 3TET C53 98 4.193 0.403 1.947 - 3TET O6 99 4.297 0.415 1.856 - 3TET C54 100 4.374 0.538 1.842 - 3TET C55 101 4.141 0.508 2.025 - 3TET C56 102 4.030 0.489 2.110 - 3TET C57 103 3.936 0.125 2.040 - 3TET C58 104 3.886 0.071 1.921 - 3TET C59 105 3.815 -0.045 1.930 - 3TET C60 106 3.798 -0.109 2.046 - 3TET C61 107 3.842 -0.055 2.165 - 3TET C62 108 3.920 0.061 2.165 - 3TET C63 109 3.824 -0.144 2.292 - 3TET N3 110 3.798 -0.059 2.411 - 3TET C64 111 3.958 -0.219 2.317 - 3TET C65 112 3.841 0.398 2.325 - 3TET C66 113 3.719 0.413 2.391 - 3TET H39 114 3.505 0.315 2.140 - 3TET H40 115 3.724 0.293 2.024 - 3TET H41 116 4.159 0.202 1.882 - 3TET H42 117 4.318 0.623 1.802 - 3TET H43 118 4.458 0.523 1.775 - 3TET H44 119 4.415 0.569 1.939 - 3TET H45 120 4.193 0.603 2.019 - 3TET H46 121 3.994 0.575 2.164 - 3TET H47 122 3.901 0.127 1.830 - 3TET H48 123 3.774 -0.085 1.837 - 3TET H49 124 3.751 -0.206 2.056 - 3TET H50 125 3.976 0.098 2.250 - 3TET H51 126 3.744 -0.220 2.290 - 3TET H52 127 3.884 -0.016 2.446 - 3TET H53 128 3.964 -0.265 2.417 - 3TET H54 129 4.046 -0.153 2.312 - 3TET H55 130 3.971 -0.287 2.233 - 3TET H56 131 3.934 0.421 2.376 - 3TET H57 132 3.723 0.453 2.491 - 4TET C67 133 3.673 -0.023 2.464 - 4TET O7 134 3.568 -0.063 2.414 - 4TET C68 135 3.662 0.092 2.562 - 4TET C69 136 3.770 0.170 2.604 - 4TET C70 137 3.757 0.262 2.707 - 4TET C71 138 3.637 0.287 2.767 - 4TET C72 139 3.632 0.387 2.879 - 4TET C73 140 3.728 0.393 2.978 - 4TET C74 141 3.704 0.496 3.076 - 4TET C75 142 3.591 0.580 3.078 - 4TET O8 143 3.586 0.670 3.184 - 4TET C76 144 3.496 0.785 3.167 - 4TET C77 145 3.497 0.564 2.976 - 4TET C78 146 3.522 0.473 2.877 - 4TET C79 147 3.841 0.302 3.007 - 4TET C80 148 3.963 0.354 3.053 - 4TET C81 149 4.071 0.272 3.087 - 4TET C82 150 4.065 0.135 3.050 - 4TET C83 151 3.946 0.082 2.998 - 4TET C84 152 3.836 0.168 2.980 - 4TET C85 153 3.931 -0.063 2.969 - 4TET N4 154 3.927 -0.067 2.823 - 4TET C86 155 3.809 -0.129 3.024 - 4TET C87 156 3.530 0.213 2.727 - 4TET C88 157 3.536 0.120 2.622 - 4TET H58 158 3.867 0.155 2.557 - 4TET H59 159 3.836 0.324 2.744 - 4TET H60 160 3.771 0.508 3.161 - 4TET H61 161 3.506 0.825 3.066 - 4TET H62 162 3.522 0.864 3.237 - 4TET H63 163 3.390 0.761 3.184 - 4TET H64 164 3.413 0.631 2.982 - 4TET H65 165 3.452 0.474 2.795 - 4TET H66 166 3.968 0.462 3.059 - 4TET H67 167 4.162 0.320 3.119 - 4TET H68 168 4.151 0.072 3.062 - 4TET H69 169 3.741 0.125 2.946 - 4TET H70 170 4.021 -0.114 3.004 - 4TET H71 171 3.858 -0.005 2.781 - 4TET H72 172 3.790 -0.086 3.123 - 4TET H73 173 3.818 -0.237 3.035 - 4TET H74 174 3.722 -0.109 2.961 - 4TET H75 175 3.432 0.236 2.768 - 4TET H76 176 3.443 0.069 2.601 - 5CAP C89 177 3.725 0.931 1.849 - 5CAP O9 178 3.746 0.995 1.978 - 5CAP H77 179 3.668 0.994 1.780 - 5CAP H78 180 3.669 0.838 1.856 - 5CAP H79 181 3.822 0.911 1.801 - 6CAP C90 182 4.261 -0.224 2.584 - 6CAP C91 183 4.271 -0.133 2.713 - 6CAP C92 184 4.292 0.020 2.676 - 6CAP C93 185 4.388 -0.178 2.799 - 6CAP O10 186 4.153 -0.149 2.790 - 6CAP C94 187 4.034 -0.100 2.745 - 6CAP O11 188 4.010 -0.069 2.632 - 6CAP H80 189 4.176 -0.192 2.525 - 6CAP H81 190 4.254 -0.330 2.607 - 6CAP H82 191 4.347 -0.208 2.518 - 6CAP H83 192 4.258 0.055 2.578 - 6CAP H84 193 4.395 0.054 2.686 - 6CAP H85 194 4.233 0.073 2.752 - 6CAP H86 195 4.480 -0.196 2.741 - 6CAP H87 196 4.409 -0.102 2.874 - 6CAP H88 197 4.363 -0.272 2.848 - 4.31305 4.31305 4.31305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274600.0 - 197 - 1TET C1 1 3.620 1.092 2.040 - 1TET O1 2 3.511 1.131 1.992 - 1TET C2 3 3.647 1.141 2.174 - 1TET C3 4 3.778 1.140 2.226 - 1TET C4 5 3.802 1.187 2.358 - 1TET C5 6 3.696 1.235 2.439 - 1TET C6 7 3.720 1.306 2.572 - 1TET C7 8 3.802 1.256 2.679 - 1TET C8 9 3.832 1.343 2.783 - 1TET C9 10 3.771 1.468 2.791 - 1TET O2 11 3.801 1.522 2.910 - 1TET C10 12 3.791 1.658 2.928 - 1TET C11 13 3.682 1.521 2.696 - 1TET C12 14 3.663 1.439 2.588 - 1TET C13 15 3.864 1.124 2.676 - 1TET C14 16 3.996 1.113 2.705 - 1TET C15 17 4.061 0.985 2.709 - 1TET C16 18 3.993 0.872 2.673 - 1TET C17 19 3.856 0.882 2.635 - 1TET C18 20 3.791 1.003 2.649 - 1TET C19 21 3.785 0.750 2.591 - 1TET N1 22 3.677 0.778 2.493 - 1TET C20 23 3.747 0.666 2.710 - 1TET C21 24 3.563 1.236 2.388 - 1TET C22 25 3.542 1.185 2.258 - 1TET H1 26 3.854 1.100 2.160 - 1TET H2 27 3.905 1.183 2.393 - 1TET H3 28 3.889 1.306 2.867 - 1TET H4 29 3.684 1.677 2.943 - 1TET H5 30 3.824 1.715 2.841 - 1TET H6 31 3.845 1.700 3.013 - 1TET H7 32 3.630 1.617 2.700 - 1TET H8 33 3.610 1.479 2.501 - 1TET H9 34 4.043 1.206 2.738 - 1TET H10 35 4.169 0.974 2.721 - 1TET H11 36 4.039 0.775 2.657 - 1TET H12 37 3.686 1.022 2.630 - 1TET H13 38 3.852 0.683 2.536 - 1TET H14 39 3.580 0.767 2.525 - 1TET H15 40 3.692 0.574 2.688 - 1TET H16 41 3.682 0.732 2.770 - 1TET H17 42 3.836 0.639 2.768 - 1TET H18 43 3.486 1.274 2.455 - 1TET H19 44 3.443 1.174 2.214 - 2TET C23 45 3.705 0.787 2.362 - 2TET O3 46 3.822 0.796 2.333 - 2TET C24 47 3.593 0.770 2.260 - 2TET C25 48 3.612 0.714 2.137 - 2TET C26 49 3.499 0.695 2.059 - 2TET C27 50 3.366 0.727 2.108 - 2TET C28 51 3.249 0.705 2.018 - 2TET C29 52 3.125 0.642 2.058 - 2TET C30 53 3.025 0.627 1.967 - 2TET C31 54 3.043 0.673 1.836 - 2TET O4 55 2.942 0.645 1.751 - 2TET C32 56 2.911 0.742 1.653 - 2TET C33 57 3.159 0.738 1.794 - 2TET C34 58 3.264 0.741 1.883 - 2TET C35 59 3.094 0.596 2.193 - 2TET C36 60 2.976 0.639 2.259 - 2TET C37 61 2.945 0.598 2.389 - 2TET C38 62 3.034 0.505 2.451 - 2TET C39 63 3.152 0.456 2.385 - 2TET C40 64 3.183 0.510 2.253 - 2TET C41 65 3.238 0.357 2.459 - 2TET N2 66 3.377 0.331 2.402 - 2TET C42 67 3.166 0.219 2.455 - 2TET C43 68 3.349 0.777 2.233 - 2TET C44 69 3.461 0.800 2.305 - 2TET H20 70 3.714 0.708 2.102 - 2TET H21 71 3.512 0.649 1.961 - 2TET H22 72 2.938 0.571 2.000 - 2TET H23 73 2.938 0.841 1.690 - 2TET H24 74 2.802 0.744 1.640 - 2TET H25 75 2.955 0.721 1.555 - 2TET H26 76 3.163 0.771 1.690 - 2TET H27 77 3.354 0.782 1.836 - 2TET H28 78 2.914 0.714 2.208 - 2TET H29 79 2.856 0.628 2.443 - 2TET H30 80 3.005 0.478 2.552 - 2TET H31 81 3.270 0.485 2.193 - 2TET H32 82 3.247 0.391 2.562 - 2TET H33 83 3.391 0.265 2.326 - 2TET H34 84 3.150 0.187 2.352 - 2TET H35 85 3.075 0.225 2.516 - 2TET H36 86 3.225 0.142 2.504 - 2TET H37 87 3.252 0.806 2.272 - 2TET H38 88 3.444 0.844 2.403 - 3TET C45 89 3.483 0.409 2.440 - 3TET O5 90 3.470 0.488 2.531 - 3TET C46 91 3.601 0.412 2.352 - 3TET C47 92 3.588 0.377 2.218 - 3TET C48 93 3.703 0.371 2.137 - 3TET C49 94 3.830 0.404 2.185 - 3TET C50 95 3.943 0.403 2.094 - 3TET C51 96 3.974 0.297 2.006 - 3TET C52 97 4.075 0.318 1.910 - 3TET C53 98 4.149 0.436 1.908 - 3TET O6 99 4.259 0.457 1.821 - 3TET C54 100 4.325 0.343 1.775 - 3TET C55 101 4.120 0.539 1.999 - 3TET C56 102 4.021 0.525 2.089 - 3TET C57 103 3.910 0.166 2.016 - 3TET C58 104 3.875 0.099 1.897 - 3TET C59 105 3.838 -0.036 1.905 - 3TET C60 106 3.828 -0.100 2.029 - 3TET C61 107 3.855 -0.031 2.144 - 3TET C62 108 3.891 0.103 2.139 - 3TET C63 109 3.844 -0.106 2.280 - 3TET N3 110 3.824 -0.022 2.403 - 3TET C64 111 3.979 -0.163 2.308 - 3TET C65 112 3.845 0.436 2.322 - 3TET C66 113 3.731 0.439 2.406 - 3TET H39 114 3.491 0.342 2.180 - 3TET H40 115 3.687 0.346 2.033 - 3TET H41 116 4.078 0.246 1.830 - 3TET H42 117 4.291 0.304 1.679 - 3TET H43 118 4.317 0.261 1.847 - 3TET H44 119 4.429 0.369 1.753 - 3TET H45 120 4.179 0.630 1.996 - 3TET H46 121 4.011 0.607 2.160 - 3TET H47 122 3.874 0.148 1.800 - 3TET H48 123 3.821 -0.092 1.814 - 3TET H49 124 3.776 -0.196 2.025 - 3TET H50 125 3.912 0.160 2.228 - 3TET H51 126 3.772 -0.188 2.270 - 3TET H52 127 3.897 -0.025 2.473 - 3TET H53 128 3.981 -0.228 2.396 - 3TET H54 129 4.054 -0.084 2.318 - 3TET H55 130 4.009 -0.220 2.219 - 3TET H56 131 3.943 0.450 2.366 - 3TET H57 132 3.740 0.469 2.510 - 4TET C67 133 3.693 0.018 2.445 - 4TET O7 134 3.598 -0.011 2.372 - 4TET C68 135 3.677 0.106 2.563 - 4TET C69 136 3.790 0.171 2.611 - 4TET C70 137 3.776 0.269 2.707 - 4TET C71 138 3.645 0.293 2.764 - 4TET C72 139 3.635 0.387 2.874 - 4TET C73 140 3.727 0.397 2.990 - 4TET C74 141 3.694 0.491 3.085 - 4TET C75 142 3.583 0.571 3.082 - 4TET O8 143 3.571 0.659 3.190 - 4TET C76 144 3.465 0.755 3.183 - 4TET C77 145 3.504 0.566 2.973 - 4TET C78 146 3.522 0.468 2.873 - 4TET C79 147 3.843 0.302 3.017 - 4TET C80 148 3.955 0.349 3.084 - 4TET C81 149 4.075 0.270 3.112 - 4TET C82 150 4.074 0.141 3.069 - 4TET C83 151 3.955 0.082 3.013 - 4TET C84 152 3.843 0.159 2.992 - 4TET C85 153 3.960 -0.066 2.987 - 4TET N4 154 3.941 -0.084 2.849 - 4TET C86 155 3.856 -0.147 3.059 - 4TET C87 156 3.537 0.221 2.712 - 4TET C88 157 3.550 0.130 2.617 - 4TET H58 158 3.886 0.153 2.565 - 4TET H59 159 3.864 0.324 2.739 - 4TET H60 160 3.752 0.508 3.175 - 4TET H61 161 3.463 0.814 3.091 - 4TET H62 162 3.477 0.822 3.268 - 4TET H63 163 3.361 0.721 3.195 - 4TET H64 164 3.416 0.631 2.967 - 4TET H65 165 3.450 0.472 2.794 - 4TET H66 166 3.962 0.451 3.120 - 4TET H67 167 4.159 0.318 3.162 - 4TET H68 168 4.164 0.081 3.076 - 4TET H69 169 3.752 0.116 2.952 - 4TET H70 170 4.052 -0.111 3.026 - 4TET H71 171 3.859 -0.038 2.808 - 4TET H72 172 3.884 -0.252 3.065 - 4TET H73 173 3.754 -0.136 3.021 - 4TET H74 174 3.849 -0.110 3.162 - 4TET H75 175 3.439 0.241 2.754 - 4TET H76 176 3.460 0.087 2.574 - 5CAP C89 177 3.674 0.948 1.861 - 5CAP O9 178 3.714 1.021 1.977 - 5CAP H77 179 3.576 0.974 1.817 - 5CAP H78 180 3.671 0.843 1.891 - 5CAP H79 181 3.756 0.963 1.790 - 6CAP C90 182 4.266 -0.242 2.594 - 6CAP C91 183 4.287 -0.147 2.712 - 6CAP C92 184 4.338 -0.009 2.664 - 6CAP C93 185 4.393 -0.207 2.799 - 6CAP O10 186 4.175 -0.132 2.803 - 6CAP C94 187 4.048 -0.099 2.763 - 6CAP O11 188 4.014 -0.077 2.642 - 6CAP H80 189 4.224 -0.339 2.623 - 6CAP H81 190 4.357 -0.264 2.538 - 6CAP H82 191 4.207 -0.187 2.520 - 6CAP H83 192 4.355 0.056 2.750 - 6CAP H84 193 4.269 0.042 2.597 - 6CAP H85 194 4.436 -0.021 2.617 - 6CAP H86 195 4.488 -0.215 2.745 - 6CAP H87 196 4.396 -0.147 2.892 - 6CAP H88 197 4.358 -0.308 2.823 - 4.31557 4.31557 4.31557 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274800.0 - 197 - 1TET C1 1 3.298 1.155 2.582 - 1TET O1 2 3.255 1.174 2.695 - 1TET C2 3 3.425 1.077 2.570 - 1TET C3 4 3.469 1.015 2.448 - 1TET C4 5 3.597 0.957 2.442 - 1TET C5 6 3.675 0.939 2.561 - 1TET C6 7 3.798 0.855 2.574 - 1TET C7 8 3.900 0.848 2.479 - 1TET C8 9 4.008 0.758 2.494 - 1TET C9 10 4.027 0.684 2.609 - 1TET O2 11 4.140 0.617 2.626 - 1TET C10 12 4.155 0.545 2.747 - 1TET C11 13 3.925 0.690 2.705 - 1TET C12 14 3.815 0.772 2.690 - 1TET C13 15 3.903 0.944 2.360 - 1TET C14 16 3.961 1.071 2.375 - 1TET C15 17 3.966 1.161 2.267 - 1TET C16 18 3.905 1.120 2.143 - 1TET C17 19 3.839 0.996 2.129 - 1TET C18 20 3.851 0.908 2.232 - 1TET C19 21 3.770 0.955 2.004 - 1TET N1 22 3.636 0.915 2.030 - 1TET C20 23 3.846 0.851 1.929 - 1TET C21 24 3.636 1.010 2.674 - 1TET C22 25 3.508 1.072 2.681 - 1TET H1 26 3.410 1.024 2.357 - 1TET H2 27 3.625 0.909 2.348 - 1TET H3 28 4.084 0.756 2.417 - 1TET H4 29 4.258 0.508 2.744 - 1TET H5 30 4.092 0.458 2.764 - 1TET H6 31 4.153 0.614 2.833 - 1TET H7 32 3.925 0.643 2.803 - 1TET H8 33 3.736 0.774 2.763 - 1TET H9 34 4.003 1.097 2.472 - 1TET H10 35 4.020 1.255 2.278 - 1TET H11 36 3.918 1.184 2.056 - 1TET H12 37 3.803 0.812 2.220 - 1TET H13 38 3.764 1.042 1.939 - 1TET H14 39 3.603 0.819 2.012 - 1TET H15 40 3.788 0.822 1.841 - 1TET H16 41 3.858 0.755 1.980 - 1TET H17 42 3.949 0.883 1.906 - 1TET H18 43 3.704 1.011 2.760 - 1TET H19 44 3.473 1.117 2.774 - 2TET C23 45 3.528 1.001 2.044 - 2TET O3 46 3.557 1.119 2.045 - 2TET C24 47 3.384 0.954 2.054 - 2TET C25 48 3.348 0.824 2.012 - 2TET C26 49 3.217 0.778 2.027 - 2TET C27 50 3.117 0.865 2.089 - 2TET C28 51 2.986 0.818 2.118 - 2TET C29 52 2.970 0.698 2.195 - 2TET C30 53 2.834 0.665 2.226 - 2TET C31 54 2.721 0.746 2.195 - 2TET O4 55 2.599 0.697 2.232 - 2TET C32 56 2.496 0.792 2.274 - 2TET C33 57 2.746 0.862 2.123 - 2TET C34 58 2.877 0.896 2.090 - 2TET C35 59 3.081 0.610 2.245 - 2TET C36 60 3.065 0.472 2.240 - 2TET C37 61 3.162 0.387 2.294 - 2TET C38 62 3.275 0.446 2.359 - 2TET C39 63 3.298 0.585 2.364 - 2TET C40 64 3.197 0.668 2.307 - 2TET C41 65 3.427 0.653 2.425 - 2TET N2 66 3.544 0.577 2.388 - 2TET C42 67 3.421 0.664 2.580 - 2TET C43 68 3.151 1.001 2.120 - 2TET C44 69 3.285 1.045 2.103 - 2TET H20 70 3.417 0.751 1.972 - 2TET H21 71 3.198 0.672 2.011 - 2TET H22 72 2.815 0.576 2.287 - 2TET H23 73 2.433 0.752 2.353 - 2TET H24 74 2.437 0.809 2.184 - 2TET H25 75 2.550 0.878 2.317 - 2TET H26 76 2.662 0.920 2.085 - 2TET H27 77 2.892 0.983 2.026 - 2TET H28 78 2.983 0.417 2.192 - 2TET H29 79 3.155 0.279 2.289 - 2TET H30 80 3.351 0.381 2.402 - 2TET H31 81 3.206 0.776 2.315 - 2TET H32 82 3.429 0.753 2.381 - 2TET H33 83 3.580 0.508 2.454 - 2TET H34 84 3.333 0.721 2.613 - 2TET H35 85 3.518 0.707 2.606 - 2TET H36 86 3.408 0.566 2.625 - 2TET H37 87 3.074 1.054 2.176 - 2TET H38 88 3.316 1.145 2.133 - 3TET C45 89 3.620 0.603 2.274 - 3TET O5 90 3.580 0.693 2.201 - 3TET C46 91 3.747 0.535 2.249 - 3TET C47 92 3.829 0.516 2.365 - 3TET C48 93 3.953 0.457 2.352 - 3TET C49 94 3.998 0.404 2.224 - 3TET C50 95 4.130 0.331 2.217 - 3TET C51 96 4.149 0.200 2.168 - 3TET C52 97 4.279 0.145 2.173 - 3TET C53 98 4.386 0.212 2.225 - 3TET O6 99 4.507 0.144 2.216 - 3TET C54 100 4.617 0.208 2.275 - 3TET C55 101 4.368 0.342 2.275 - 3TET C56 102 4.239 0.399 2.272 - 3TET C57 103 4.043 0.113 2.115 - 3TET C58 104 4.033 0.083 1.979 - 3TET C59 105 3.921 0.027 1.922 - 3TET C60 106 3.810 -0.003 2.006 - 3TET C61 107 3.822 0.020 2.147 - 3TET C62 108 3.939 0.070 2.199 - 3TET C63 109 3.701 -0.017 2.230 - 3TET N3 110 3.699 0.047 2.362 - 3TET C64 111 3.695 -0.162 2.260 - 3TET C65 112 3.914 0.424 2.112 - 3TET C66 113 3.794 0.493 2.127 - 3TET H39 114 3.795 0.548 2.462 - 3TET H40 115 4.019 0.447 2.438 - 3TET H41 116 4.291 0.044 2.136 - 3TET H42 117 4.628 0.308 2.232 - 3TET H43 118 4.708 0.150 2.260 - 3TET H44 119 4.607 0.216 2.383 - 3TET H45 120 4.447 0.394 2.328 - 3TET H46 121 4.236 0.499 2.315 - 3TET H47 122 4.122 0.109 1.922 - 3TET H48 123 3.909 0.011 1.815 - 3TET H49 124 3.722 -0.049 1.963 - 3TET H50 125 3.941 0.099 2.303 - 3TET H51 126 3.610 0.012 2.175 - 3TET H52 127 3.748 -0.003 2.435 - 3TET H53 128 3.687 -0.219 2.166 - 3TET H54 129 3.606 -0.185 2.319 - 3TET H55 130 3.783 -0.188 2.322 - 3TET H56 131 3.947 0.392 2.014 - 3TET H57 132 3.731 0.518 2.044 - 4TET C67 133 3.620 0.148 2.402 - 4TET O7 134 3.522 0.187 2.342 - 4TET C68 135 3.651 0.216 2.529 - 4TET C69 136 3.549 0.256 2.610 - 4TET C70 137 3.575 0.324 2.729 - 4TET C71 138 3.707 0.356 2.772 - 4TET C72 139 3.725 0.438 2.899 - 4TET C73 140 3.830 0.419 2.992 - 4TET C74 141 3.842 0.510 3.095 - 4TET C75 142 3.757 0.618 3.112 - 4TET O8 143 3.788 0.711 3.210 - 4TET C76 144 3.682 0.806 3.250 - 4TET C77 145 3.645 0.631 3.033 - 4TET C78 146 3.629 0.542 2.924 - 4TET C79 147 3.926 0.306 2.996 - 4TET C80 148 4.061 0.323 3.034 - 4TET C81 149 4.141 0.212 3.026 - 4TET C82 150 4.105 0.090 2.975 - 4TET C83 151 3.974 0.070 2.937 - 4TET C84 152 3.885 0.180 2.945 - 4TET C85 153 3.929 -0.058 2.879 - 4TET N4 154 3.899 -0.037 2.741 - 4TET C86 155 3.805 -0.116 2.950 - 4TET C87 156 3.815 0.316 2.691 - 4TET C88 157 3.786 0.244 2.571 - 4TET H58 158 3.447 0.237 2.582 - 4TET H59 159 3.496 0.355 2.796 - 4TET H60 160 3.915 0.493 3.173 - 4TET H61 161 3.727 0.869 3.327 - 4TET H62 162 3.588 0.759 3.275 - 4TET H63 163 3.654 0.881 3.174 - 4TET H64 164 3.566 0.703 3.054 - 4TET H65 165 3.539 0.561 2.867 - 4TET H66 166 4.097 0.416 3.080 - 4TET H67 167 4.240 0.228 3.068 - 4TET H68 168 4.176 0.009 2.958 - 4TET H69 169 3.787 0.168 2.900 - 4TET H70 170 4.008 -0.133 2.894 - 4TET H71 171 3.815 0.014 2.713 - 4TET H72 172 3.785 -0.223 2.930 - 4TET H73 173 3.718 -0.060 2.914 - 4TET H74 174 3.818 -0.101 3.057 - 4TET H75 175 3.917 0.347 2.708 - 4TET H76 176 3.866 0.208 2.506 - 5CAP C89 177 3.127 1.287 2.485 - 5CAP O9 178 3.234 1.194 2.462 - 5CAP H77 179 3.169 1.388 2.497 - 5CAP H78 180 3.068 1.267 2.575 - 5CAP H79 181 3.057 1.291 2.400 - 6CAP C90 182 4.199 0.146 2.562 - 6CAP C91 183 4.219 -0.008 2.586 - 6CAP C92 184 4.342 -0.033 2.666 - 6CAP C93 185 4.230 -0.078 2.450 - 6CAP O10 186 4.115 -0.074 2.662 - 6CAP C94 187 3.987 -0.049 2.638 - 6CAP O11 188 3.940 -0.037 2.527 - 6CAP H80 189 4.106 0.161 2.506 - 6CAP H81 190 4.285 0.187 2.509 - 6CAP H82 191 4.199 0.202 2.656 - 6CAP H83 192 4.339 -0.138 2.698 - 6CAP H84 193 4.350 0.020 2.761 - 6CAP H85 194 4.436 -0.018 2.612 - 6CAP H86 195 4.145 -0.046 2.388 - 6CAP H87 196 4.320 -0.049 2.396 - 6CAP H88 197 4.229 -0.188 2.454 - 4.31357 4.31357 4.31357 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 275000.0 - 197 - 1TET C1 1 3.503 1.089 1.982 - 1TET O1 2 3.387 1.086 1.958 - 1TET C2 3 3.545 1.148 2.109 - 1TET C3 4 3.672 1.214 2.121 - 1TET C4 5 3.706 1.274 2.246 - 1TET C5 6 3.615 1.282 2.348 - 1TET C6 7 3.646 1.355 2.472 - 1TET C7 8 3.763 1.331 2.543 - 1TET C8 9 3.786 1.408 2.662 - 1TET C9 10 3.694 1.494 2.725 - 1TET O2 11 3.729 1.557 2.835 - 1TET C10 12 3.630 1.631 2.907 - 1TET C11 13 3.581 1.512 2.651 - 1TET C12 14 3.559 1.449 2.527 - 1TET C13 15 3.870 1.237 2.508 - 1TET C14 16 4.001 1.279 2.502 - 1TET C15 17 4.107 1.194 2.469 - 1TET C16 18 4.082 1.061 2.449 - 1TET C17 19 3.952 1.014 2.461 - 1TET C18 20 3.846 1.103 2.496 - 1TET C19 21 3.919 0.865 2.448 - 1TET N1 22 3.789 0.845 2.385 - 1TET C20 23 3.901 0.808 2.593 - 1TET C21 24 3.493 1.206 2.337 - 1TET C22 25 3.457 1.148 2.218 - 1TET H1 26 3.735 1.210 2.034 - 1TET H2 27 3.803 1.320 2.261 - 1TET H3 28 3.879 1.390 2.714 - 1TET H4 29 3.582 1.707 2.844 - 1TET H5 30 3.680 1.684 2.990 - 1TET H6 31 3.559 1.565 2.957 - 1TET H7 32 3.506 1.580 2.692 - 1TET H8 33 3.471 1.463 2.465 - 1TET H9 34 4.023 1.383 2.522 - 1TET H10 35 4.208 1.227 2.448 - 1TET H11 36 4.167 0.995 2.432 - 1TET H12 37 3.749 1.056 2.505 - 1TET H13 38 4.003 0.810 2.405 - 1TET H14 39 3.704 0.830 2.440 - 1TET H15 40 3.840 0.874 2.655 - 1TET H16 41 4.000 0.802 2.639 - 1TET H17 42 3.858 0.708 2.588 - 1TET H18 43 3.428 1.208 2.424 - 1TET H19 44 3.361 1.099 2.211 - 2TET C23 45 3.778 0.799 2.255 - 2TET O3 46 3.883 0.772 2.194 - 2TET C24 47 3.641 0.776 2.202 - 2TET C25 48 3.616 0.703 2.087 - 2TET C26 49 3.486 0.681 2.029 - 2TET C27 50 3.369 0.731 2.097 - 2TET C28 51 3.234 0.709 2.035 - 2TET C29 52 3.112 0.675 2.105 - 2TET C30 53 2.989 0.676 2.039 - 2TET C31 54 2.982 0.703 1.900 - 2TET O4 55 2.866 0.700 1.824 - 2TET C32 56 2.739 0.677 1.891 - 2TET C33 57 3.098 0.736 1.832 - 2TET C34 58 3.224 0.739 1.896 - 2TET C35 59 3.111 0.636 2.249 - 2TET C36 60 3.022 0.694 2.343 - 2TET C37 61 3.014 0.647 2.472 - 2TET C38 62 3.097 0.547 2.522 - 2TET C39 63 3.189 0.488 2.432 - 2TET C40 64 3.197 0.531 2.294 - 2TET C41 65 3.280 0.380 2.484 - 2TET N2 66 3.408 0.374 2.419 - 2TET C42 67 3.221 0.245 2.453 - 2TET C43 68 3.393 0.798 2.220 - 2TET C44 69 3.523 0.822 2.268 - 2TET H20 70 3.695 0.662 2.026 - 2TET H21 71 3.487 0.620 1.940 - 2TET H22 72 2.903 0.636 2.092 - 2TET H23 73 2.732 0.580 1.940 - 2TET H24 74 2.656 0.682 1.820 - 2TET H25 75 2.729 0.757 1.965 - 2TET H26 76 3.093 0.746 1.724 - 2TET H27 77 3.311 0.766 1.838 - 2TET H28 78 2.964 0.778 2.309 - 2TET H29 79 2.940 0.697 2.534 - 2TET H30 80 3.095 0.527 2.628 - 2TET H31 81 3.269 0.480 2.231 - 2TET H32 82 3.289 0.388 2.594 - 2TET H33 83 3.414 0.320 2.333 - 2TET H34 84 3.197 0.231 2.347 - 2TET H35 85 3.130 0.221 2.511 - 2TET H36 86 3.290 0.165 2.482 - 2TET H37 87 3.311 0.846 2.272 - 2TET H38 88 3.527 0.880 2.359 - 3TET C45 89 3.520 0.448 2.460 - 3TET O5 90 3.510 0.508 2.561 - 3TET C46 91 3.648 0.440 2.391 - 3TET C47 92 3.651 0.413 2.250 - 3TET C48 93 3.773 0.410 2.182 - 3TET C49 94 3.895 0.429 2.247 - 3TET C50 95 4.021 0.431 2.180 - 3TET C51 96 4.062 0.326 2.091 - 3TET C52 97 4.186 0.338 2.025 - 3TET C53 98 4.265 0.452 2.039 - 3TET O6 99 4.379 0.460 1.972 - 3TET C54 100 4.453 0.579 1.960 - 3TET C55 101 4.219 0.555 2.118 - 3TET C56 102 4.095 0.546 2.191 - 3TET C57 103 3.981 0.208 2.066 - 3TET C58 104 3.937 0.176 1.936 - 3TET C59 105 3.861 0.055 1.915 - 3TET C60 106 3.835 -0.028 2.020 - 3TET C61 107 3.887 -0.004 2.147 - 3TET C62 108 3.953 0.119 2.171 - 3TET C63 109 3.856 -0.106 2.261 - 3TET N3 110 3.847 -0.034 2.389 - 3TET C64 111 3.966 -0.203 2.273 - 3TET C65 112 3.889 0.454 2.385 - 3TET C66 113 3.771 0.461 2.457 - 3TET H39 114 3.564 0.393 2.186 - 3TET H40 115 3.764 0.401 2.075 - 3TET H41 116 4.215 0.253 1.963 - 3TET H42 117 4.477 0.621 2.058 - 3TET H43 118 4.395 0.648 1.897 - 3TET H44 119 4.546 0.551 1.910 - 3TET H45 120 4.274 0.646 2.135 - 3TET H46 121 4.070 0.624 2.264 - 3TET H47 122 3.958 0.253 1.863 - 3TET H48 123 3.817 0.038 1.818 - 3TET H49 124 3.778 -0.115 1.988 - 3TET H50 125 3.996 0.141 2.267 - 3TET H51 126 3.766 -0.164 2.241 - 3TET H52 127 3.917 -0.059 2.458 - 3TET H53 128 3.948 -0.280 2.350 - 3TET H54 129 4.060 -0.152 2.298 - 3TET H55 130 3.992 -0.251 2.179 - 3TET H56 131 3.983 0.477 2.436 - 3TET H57 132 3.768 0.480 2.563 - 4TET C67 133 3.733 0.033 2.432 - 4TET O7 134 3.639 0.030 2.350 - 4TET C68 135 3.722 0.108 2.560 - 4TET C69 136 3.837 0.139 2.638 - 4TET C70 137 3.824 0.217 2.753 - 4TET C71 138 3.701 0.252 2.806 - 4TET C72 139 3.687 0.331 2.932 - 4TET C73 140 3.765 0.311 3.045 - 4TET C74 141 3.757 0.403 3.150 - 4TET C75 142 3.663 0.502 3.150 - 4TET O8 143 3.667 0.577 3.266 - 4TET C76 144 3.608 0.710 3.264 - 4TET C77 145 3.584 0.524 3.034 - 4TET C78 146 3.602 0.439 2.924 - 4TET C79 147 3.861 0.188 3.063 - 4TET C80 148 3.988 0.202 3.106 - 4TET C81 149 4.074 0.091 3.105 - 4TET C82 150 4.029 -0.032 3.058 - 4TET C83 151 3.891 -0.050 3.015 - 4TET C84 152 3.813 0.066 3.023 - 4TET C85 153 3.845 -0.184 2.961 - 4TET N4 154 3.842 -0.174 2.818 - 4TET C86 155 3.701 -0.212 3.009 - 4TET C87 156 3.588 0.234 2.721 - 4TET C88 157 3.595 0.154 2.610 - 4TET H58 158 3.938 0.113 2.610 - 4TET H59 159 3.914 0.238 2.812 - 4TET H60 160 3.820 0.394 3.239 - 4TET H61 161 3.622 0.749 3.365 - 4TET H62 162 3.504 0.695 3.235 - 4TET H63 163 3.648 0.778 3.189 - 4TET H64 164 3.516 0.608 3.023 - 4TET H65 165 3.541 0.459 2.837 - 4TET H66 166 4.022 0.300 3.138 - 4TET H67 167 4.174 0.092 3.144 - 4TET H68 168 4.102 -0.112 3.053 - 4TET H69 169 3.710 0.051 2.989 - 4TET H70 170 3.908 -0.265 2.999 - 4TET H71 171 3.804 -0.087 2.778 - 4TET H72 172 3.684 -0.194 3.115 - 4TET H73 173 3.674 -0.317 2.993 - 4TET H74 174 3.628 -0.154 2.951 - 4TET H75 175 3.486 0.259 2.748 - 4TET H76 176 3.505 0.140 2.550 - 5CAP C89 177 3.562 0.986 1.774 - 5CAP O9 178 3.603 1.046 1.899 - 5CAP H77 179 3.649 0.961 1.714 - 5CAP H78 180 3.497 1.054 1.717 - 5CAP H79 181 3.503 0.896 1.782 - 6CAP C90 182 4.154 -0.378 2.573 - 6CAP C91 183 4.176 -0.315 2.718 - 6CAP C92 184 4.256 -0.185 2.720 - 6CAP C93 185 4.249 -0.418 2.808 - 6CAP O10 186 4.050 -0.288 2.789 - 6CAP C94 187 3.953 -0.206 2.741 - 6CAP O11 188 3.950 -0.157 2.631 - 6CAP H80 189 4.244 -0.436 2.547 - 6CAP H81 190 4.139 -0.306 2.493 - 6CAP H82 191 4.074 -0.452 2.578 - 6CAP H83 192 4.204 -0.106 2.664 - 6CAP H84 193 4.348 -0.203 2.664 - 6CAP H85 194 4.267 -0.140 2.819 - 6CAP H86 195 4.347 -0.440 2.764 - 6CAP H87 196 4.246 -0.388 2.914 - 6CAP H88 197 4.198 -0.514 2.790 - 4.31152 4.31152 4.31152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 275200.0 - 197 - 1TET C1 1 3.529 1.086 2.057 - 1TET O1 2 3.409 1.070 2.023 - 1TET C2 3 3.552 1.127 2.199 - 1TET C3 4 3.683 1.153 2.240 - 1TET C4 5 3.719 1.209 2.366 - 1TET C5 6 3.618 1.225 2.459 - 1TET C6 7 3.657 1.291 2.584 - 1TET C7 8 3.785 1.268 2.654 - 1TET C8 9 3.811 1.350 2.766 - 1TET C9 10 3.723 1.439 2.821 - 1TET O2 11 3.752 1.506 2.937 - 1TET C10 12 3.643 1.551 3.018 - 1TET C11 13 3.609 1.468 2.744 - 1TET C12 14 3.578 1.393 2.628 - 1TET C13 15 3.884 1.165 2.621 - 1TET C14 16 4.022 1.190 2.608 - 1TET C15 17 4.105 1.087 2.570 - 1TET C16 18 4.058 0.957 2.545 - 1TET C17 19 3.922 0.933 2.554 - 1TET C18 20 3.838 1.041 2.587 - 1TET C19 21 3.863 0.793 2.537 - 1TET N1 22 3.747 0.796 2.450 - 1TET C20 23 3.810 0.730 2.672 - 1TET C21 24 3.486 1.179 2.430 - 1TET C22 25 3.451 1.143 2.298 - 1TET H1 26 3.768 1.144 2.173 - 1TET H2 27 3.821 1.243 2.381 - 1TET H3 28 3.907 1.336 2.816 - 1TET H4 29 3.668 1.542 3.124 - 1TET H5 30 3.558 1.484 3.008 - 1TET H6 31 3.616 1.655 3.001 - 1TET H7 32 3.544 1.546 2.781 - 1TET H8 33 3.487 1.415 2.573 - 1TET H9 34 4.052 1.293 2.624 - 1TET H10 35 4.210 1.115 2.557 - 1TET H11 36 4.133 0.884 2.523 - 1TET H12 37 3.733 1.025 2.609 - 1TET H13 38 3.940 0.730 2.492 - 1TET H14 39 3.657 0.798 2.500 - 1TET H15 40 3.741 0.802 2.716 - 1TET H16 41 3.891 0.711 2.743 - 1TET H17 42 3.756 0.637 2.655 - 1TET H18 43 3.410 1.187 2.507 - 1TET H19 44 3.352 1.110 2.268 - 2TET C23 45 3.743 0.769 2.314 - 2TET O3 46 3.853 0.766 2.249 - 2TET C24 47 3.618 0.752 2.249 - 2TET C25 48 3.605 0.698 2.123 - 2TET C26 49 3.483 0.690 2.061 - 2TET C27 50 3.361 0.731 2.120 - 2TET C28 51 3.230 0.717 2.048 - 2TET C29 52 3.114 0.664 2.105 - 2TET C30 53 2.998 0.665 2.023 - 2TET C31 54 2.995 0.704 1.888 - 2TET O4 55 2.876 0.678 1.824 - 2TET C32 56 2.851 0.751 1.704 - 2TET C33 57 3.114 0.759 1.834 - 2TET C34 58 3.222 0.761 1.916 - 2TET C35 59 3.099 0.610 2.243 - 2TET C36 60 2.995 0.661 2.325 - 2TET C37 61 2.977 0.597 2.450 - 2TET C38 62 3.061 0.491 2.489 - 2TET C39 63 3.169 0.451 2.412 - 2TET C40 64 3.189 0.512 2.286 - 2TET C41 65 3.266 0.347 2.467 - 2TET N2 66 3.390 0.350 2.383 - 2TET C42 67 3.200 0.208 2.473 - 2TET C43 68 3.375 0.792 2.243 - 2TET C44 69 3.502 0.804 2.306 - 2TET H20 70 3.699 0.672 2.074 - 2TET H21 71 3.479 0.647 1.962 - 2TET H22 72 2.915 0.607 2.064 - 2TET H23 73 2.918 0.728 1.620 - 2TET H24 74 2.860 0.856 1.733 - 2TET H25 75 2.747 0.740 1.670 - 2TET H26 76 3.111 0.788 1.730 - 2TET H27 77 3.311 0.803 1.870 - 2TET H28 78 2.931 0.741 2.289 - 2TET H29 79 2.896 0.628 2.515 - 2TET H30 80 3.053 0.465 2.594 - 2TET H31 81 3.270 0.490 2.218 - 2TET H32 82 3.291 0.371 2.570 - 2TET H33 83 3.395 0.277 2.313 - 2TET H34 84 3.158 0.170 2.379 - 2TET H35 85 3.118 0.206 2.545 - 2TET H36 86 3.281 0.146 2.515 - 2TET H37 87 3.289 0.846 2.280 - 2TET H38 88 3.506 0.866 2.395 - 3TET C45 89 3.500 0.431 2.405 - 3TET O5 90 3.497 0.515 2.494 - 3TET C46 91 3.617 0.410 2.316 - 3TET C47 92 3.615 0.366 2.184 - 3TET C48 93 3.729 0.354 2.109 - 3TET C49 94 3.852 0.392 2.159 - 3TET C50 95 3.972 0.376 2.076 - 3TET C51 96 3.999 0.257 2.000 - 3TET C52 97 4.115 0.256 1.931 - 3TET C53 98 4.211 0.356 1.923 - 3TET O6 99 4.327 0.331 1.851 - 3TET C54 100 4.440 0.396 1.900 - 3TET C55 101 4.185 0.468 2.001 - 3TET C56 102 4.068 0.483 2.073 - 3TET C57 103 3.923 0.135 2.011 - 3TET C58 104 3.890 0.058 1.895 - 3TET C59 105 3.838 -0.074 1.915 - 3TET C60 106 3.824 -0.130 2.039 - 3TET C61 107 3.847 -0.058 2.155 - 3TET C62 108 3.897 0.076 2.137 - 3TET C63 109 3.826 -0.127 2.287 - 3TET N3 110 3.812 -0.022 2.388 - 3TET C64 111 3.938 -0.224 2.327 - 3TET C65 112 3.862 0.442 2.292 - 3TET C66 113 3.746 0.444 2.367 - 3TET H39 114 3.520 0.338 2.141 - 3TET H40 115 3.724 0.317 2.007 - 3TET H41 116 4.145 0.175 1.866 - 3TET H42 117 4.435 0.503 1.873 - 3TET H43 118 4.526 0.365 1.841 - 3TET H44 119 4.466 0.373 2.004 - 3TET H45 120 4.249 0.556 1.997 - 3TET H46 121 4.057 0.578 2.125 - 3TET H47 122 3.901 0.096 1.794 - 3TET H48 123 3.816 -0.141 1.832 - 3TET H49 124 3.784 -0.228 2.058 - 3TET H50 125 3.921 0.142 2.220 - 3TET H51 126 3.735 -0.188 2.281 - 3TET H52 127 3.880 -0.017 2.464 - 3TET H53 128 3.926 -0.269 2.426 - 3TET H54 129 4.038 -0.181 2.318 - 3TET H55 130 3.939 -0.309 2.258 - 3TET H56 131 3.953 0.471 2.342 - 3TET H57 132 3.758 0.475 2.470 - 4TET C67 133 3.697 0.047 2.429 - 4TET O7 134 3.587 0.028 2.375 - 4TET C68 135 3.706 0.136 2.550 - 4TET C69 136 3.821 0.211 2.588 - 4TET C70 137 3.815 0.302 2.692 - 4TET C71 138 3.698 0.330 2.762 - 4TET C72 139 3.700 0.430 2.872 - 4TET C73 140 3.791 0.420 2.977 - 4TET C74 141 3.782 0.519 3.080 - 4TET C75 142 3.695 0.632 3.073 - 4TET O8 143 3.696 0.727 3.170 - 4TET C76 144 3.628 0.851 3.134 - 4TET C77 145 3.607 0.640 2.958 - 4TET C78 146 3.614 0.543 2.864 - 4TET C79 147 3.883 0.303 3.002 - 4TET C80 148 4.004 0.310 3.063 - 4TET C81 149 4.094 0.198 3.066 - 4TET C82 150 4.046 0.070 3.030 - 4TET C83 151 3.913 0.058 2.988 - 4TET C84 152 3.835 0.172 2.979 - 4TET C85 153 3.878 -0.074 2.933 - 4TET N4 154 3.883 -0.065 2.792 - 4TET C86 155 3.737 -0.120 2.977 - 4TET C87 156 3.581 0.262 2.729 - 4TET C88 157 3.592 0.161 2.634 - 4TET H58 158 3.913 0.187 2.535 - 4TET H59 159 3.897 0.371 2.711 - 4TET H60 160 3.848 0.513 3.166 - 4TET H61 161 3.521 0.840 3.116 - 4TET H62 162 3.676 0.902 3.050 - 4TET H63 163 3.637 0.916 3.222 - 4TET H64 164 3.535 0.720 2.949 - 4TET H65 165 3.551 0.551 2.776 - 4TET H66 166 4.038 0.404 3.102 - 4TET H67 167 4.192 0.210 3.112 - 4TET H68 168 4.112 -0.015 3.035 - 4TET H69 169 3.733 0.164 2.945 - 4TET H70 170 3.944 -0.156 2.963 - 4TET H71 171 3.839 0.012 2.742 - 4TET H72 172 3.733 -0.104 3.086 - 4TET H73 173 3.720 -0.226 2.956 - 4TET H74 174 3.650 -0.066 2.940 - 4TET H75 175 3.491 0.286 2.783 - 4TET H76 176 3.498 0.111 2.613 - 5CAP C89 177 3.612 0.978 1.867 - 5CAP O9 178 3.635 1.055 1.984 - 5CAP H77 179 3.710 0.938 1.841 - 5CAP H78 180 3.571 1.034 1.782 - 5CAP H79 181 3.550 0.888 1.880 - 6CAP C90 182 4.218 -0.284 2.595 - 6CAP C91 183 4.226 -0.194 2.723 - 6CAP C92 184 4.300 -0.064 2.688 - 6CAP C93 185 4.302 -0.276 2.829 - 6CAP O10 186 4.096 -0.177 2.778 - 6CAP C94 187 3.999 -0.101 2.720 - 6CAP O11 188 4.003 -0.049 2.611 - 6CAP H80 189 4.170 -0.380 2.610 - 6CAP H81 190 4.322 -0.305 2.565 - 6CAP H82 191 4.163 -0.240 2.512 - 6CAP H83 192 4.256 -0.012 2.603 - 6CAP H84 193 4.401 -0.094 2.657 - 6CAP H85 194 4.310 -0.004 2.779 - 6CAP H86 195 4.401 -0.307 2.794 - 6CAP H87 196 4.306 -0.217 2.920 - 6CAP H88 197 4.252 -0.370 2.858 - 4.33450 4.33450 4.33450 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 275400.0 - 197 - 1TET C1 1 3.590 1.051 2.045 - 1TET O1 2 3.472 1.043 2.007 - 1TET C2 3 3.611 1.121 2.174 - 1TET C3 4 3.737 1.123 2.235 - 1TET C4 5 3.757 1.189 2.356 - 1TET C5 6 3.649 1.242 2.433 - 1TET C6 7 3.675 1.305 2.562 - 1TET C7 8 3.772 1.262 2.661 - 1TET C8 9 3.790 1.332 2.779 - 1TET C9 10 3.721 1.451 2.806 - 1TET O2 11 3.739 1.508 2.929 - 1TET C10 12 3.676 1.637 2.960 - 1TET C11 13 3.614 1.478 2.718 - 1TET C12 14 3.595 1.411 2.600 - 1TET C13 15 3.857 1.141 2.646 - 1TET C14 16 3.997 1.152 2.654 - 1TET C15 17 4.080 1.049 2.618 - 1TET C16 18 4.026 0.932 2.578 - 1TET C17 19 3.891 0.906 2.576 - 1TET C18 20 3.807 1.014 2.609 - 1TET C19 21 3.841 0.765 2.537 - 1TET N1 22 3.730 0.790 2.454 - 1TET C20 23 3.804 0.690 2.666 - 1TET C21 24 3.519 1.225 2.381 - 1TET C22 25 3.502 1.174 2.248 - 1TET H1 26 3.821 1.077 2.184 - 1TET H2 27 3.858 1.192 2.396 - 1TET H3 28 3.866 1.294 2.845 - 1TET H4 29 3.713 1.672 3.055 - 1TET H5 30 3.569 1.617 2.966 - 1TET H6 31 3.693 1.703 2.874 - 1TET H7 32 3.548 1.563 2.735 - 1TET H8 33 3.513 1.448 2.539 - 1TET H9 34 4.037 1.251 2.679 - 1TET H10 35 4.187 1.064 2.625 - 1TET H11 36 4.088 0.850 2.543 - 1TET H12 37 3.698 1.013 2.610 - 1TET H13 38 3.924 0.712 2.491 - 1TET H14 39 3.636 0.785 2.495 - 1TET H15 40 3.717 0.738 2.710 - 1TET H16 41 3.882 0.692 2.743 - 1TET H17 42 3.780 0.586 2.641 - 1TET H18 43 3.428 1.261 2.427 - 1TET H19 44 3.399 1.175 2.212 - 2TET C23 45 3.731 0.768 2.318 - 2TET O3 46 3.837 0.751 2.255 - 2TET C24 47 3.602 0.759 2.246 - 2TET C25 48 3.603 0.694 2.121 - 2TET C26 49 3.482 0.682 2.048 - 2TET C27 50 3.366 0.727 2.101 - 2TET C28 51 3.239 0.722 2.025 - 2TET C29 52 3.115 0.676 2.081 - 2TET C30 53 3.000 0.686 2.009 - 2TET C31 54 2.998 0.733 1.874 - 2TET O4 55 2.884 0.749 1.809 - 2TET C32 56 2.883 0.756 1.661 - 2TET C33 57 3.120 0.779 1.822 - 2TET C34 58 3.240 0.771 1.897 - 2TET C35 59 3.113 0.631 2.219 - 2TET C36 60 3.015 0.675 2.298 - 2TET C37 61 3.000 0.624 2.425 - 2TET C38 62 3.079 0.520 2.471 - 2TET C39 63 3.181 0.467 2.388 - 2TET C40 64 3.192 0.530 2.260 - 2TET C41 65 3.266 0.350 2.439 - 2TET N2 66 3.392 0.351 2.364 - 2TET C42 67 3.197 0.212 2.435 - 2TET C43 68 3.364 0.792 2.230 - 2TET C44 69 3.483 0.809 2.299 - 2TET H20 70 3.691 0.652 2.074 - 2TET H21 71 3.480 0.623 1.957 - 2TET H22 72 2.906 0.662 2.056 - 2TET H23 73 2.777 0.759 1.638 - 2TET H24 74 2.932 0.667 1.619 - 2TET H25 75 2.926 0.850 1.626 - 2TET H26 76 3.120 0.827 1.725 - 2TET H27 77 3.334 0.810 1.859 - 2TET H28 78 2.956 0.761 2.267 - 2TET H29 79 2.914 0.662 2.479 - 2TET H30 80 3.065 0.478 2.570 - 2TET H31 81 3.268 0.493 2.192 - 2TET H32 82 3.297 0.371 2.542 - 2TET H33 83 3.409 0.276 2.298 - 2TET H34 84 3.171 0.189 2.331 - 2TET H35 85 3.101 0.216 2.487 - 2TET H36 86 3.269 0.139 2.474 - 2TET H37 87 3.269 0.827 2.271 - 2TET H38 88 3.482 0.868 2.391 - 3TET C45 89 3.497 0.432 2.389 - 3TET O5 90 3.495 0.517 2.475 - 3TET C46 91 3.617 0.407 2.307 - 3TET C47 92 3.609 0.352 2.176 - 3TET C48 93 3.716 0.343 2.095 - 3TET C49 94 3.841 0.379 2.148 - 3TET C50 95 3.966 0.379 2.068 - 3TET C51 96 4.019 0.258 2.002 - 3TET C52 97 4.128 0.275 1.919 - 3TET C53 98 4.206 0.396 1.911 - 3TET O6 99 4.321 0.421 1.838 - 3TET C54 100 4.394 0.305 1.801 - 3TET C55 101 4.149 0.509 1.971 - 3TET C56 102 4.033 0.500 2.054 - 3TET C57 103 3.958 0.122 2.030 - 3TET C58 104 3.938 0.033 1.916 - 3TET C59 105 3.869 -0.083 1.941 - 3TET C60 106 3.827 -0.123 2.064 - 3TET C61 107 3.859 -0.050 2.175 - 3TET C62 108 3.923 0.073 2.157 - 3TET C63 109 3.810 -0.100 2.309 - 3TET N3 110 3.800 -0.001 2.411 - 3TET C64 111 3.904 -0.214 2.344 - 3TET C65 112 3.856 0.418 2.279 - 3TET C66 113 3.743 0.434 2.354 - 3TET H39 114 3.515 0.324 2.131 - 3TET H40 115 3.706 0.316 1.990 - 3TET H41 116 4.173 0.198 1.858 - 3TET H42 117 4.496 0.332 1.774 - 3TET H43 118 4.340 0.260 1.716 - 3TET H44 119 4.399 0.226 1.877 - 3TET H45 120 4.200 0.604 1.959 - 3TET H46 121 3.995 0.592 2.096 - 3TET H47 122 3.974 0.061 1.818 - 3TET H48 123 3.851 -0.151 1.859 - 3TET H49 124 3.788 -0.224 2.070 - 3TET H50 125 3.934 0.132 2.247 - 3TET H51 126 3.713 -0.150 2.300 - 3TET H52 127 3.863 0.004 2.492 - 3TET H53 128 3.878 -0.256 2.442 - 3TET H54 129 4.007 -0.178 2.344 - 3TET H55 130 3.900 -0.292 2.269 - 3TET H56 131 3.958 0.434 2.314 - 3TET H57 132 3.746 0.471 2.456 - 4TET C67 133 3.688 0.076 2.440 - 4TET O7 134 3.588 0.073 2.370 - 4TET C68 135 3.696 0.162 2.559 - 4TET C69 136 3.814 0.220 2.610 - 4TET C70 137 3.802 0.305 2.728 - 4TET C71 138 3.679 0.323 2.796 - 4TET C72 139 3.671 0.405 2.922 - 4TET C73 140 3.763 0.391 3.027 - 4TET C74 141 3.749 0.474 3.138 - 4TET C75 142 3.643 0.565 3.148 - 4TET O8 143 3.644 0.649 3.260 - 4TET C76 144 3.521 0.702 3.305 - 4TET C77 145 3.557 0.584 3.043 - 4TET C78 146 3.569 0.496 2.932 - 4TET C79 147 3.867 0.288 3.031 - 4TET C80 148 4.000 0.319 3.073 - 4TET C81 149 4.097 0.222 3.074 - 4TET C82 150 4.065 0.096 3.034 - 4TET C83 151 3.937 0.057 3.000 - 4TET C84 152 3.838 0.154 3.002 - 4TET C85 153 3.908 -0.085 2.950 - 4TET N4 154 3.896 -0.085 2.808 - 4TET C86 155 3.784 -0.147 3.017 - 4TET C87 156 3.566 0.262 2.745 - 4TET C88 157 3.577 0.185 2.629 - 4TET H58 158 3.906 0.201 2.555 - 4TET H59 159 3.888 0.351 2.773 - 4TET H60 160 3.819 0.462 3.220 - 4TET H61 161 3.445 0.625 3.297 - 4TET H62 162 3.491 0.792 3.249 - 4TET H63 163 3.519 0.731 3.411 - 4TET H64 164 3.477 0.658 3.047 - 4TET H65 165 3.503 0.512 2.848 - 4TET H66 166 4.020 0.420 3.109 - 4TET H67 167 4.201 0.241 3.096 - 4TET H68 168 4.149 0.029 3.035 - 4TET H69 169 3.734 0.128 2.983 - 4TET H70 170 3.999 -0.144 2.970 - 4TET H71 171 3.827 -0.020 2.770 - 4TET H72 172 3.791 -0.131 3.125 - 4TET H73 173 3.773 -0.254 2.993 - 4TET H74 174 3.692 -0.096 2.984 - 4TET H75 175 3.474 0.258 2.803 - 4TET H76 176 3.487 0.137 2.592 - 5CAP C89 177 3.672 0.929 1.866 - 5CAP O9 178 3.696 1.022 1.971 - 5CAP H77 179 3.727 0.963 1.778 - 5CAP H78 180 3.567 0.910 1.843 - 5CAP H79 181 3.711 0.832 1.897 - 6CAP C90 182 4.246 -0.170 2.564 - 6CAP C91 183 4.248 -0.113 2.710 - 6CAP C92 184 4.278 0.038 2.705 - 6CAP C93 185 4.350 -0.191 2.786 - 6CAP O10 186 4.125 -0.135 2.782 - 6CAP C94 187 4.007 -0.092 2.726 - 6CAP O11 188 3.991 -0.051 2.611 - 6CAP H80 189 4.212 -0.105 2.482 - 6CAP H81 190 4.178 -0.257 2.558 - 6CAP H82 191 4.347 -0.199 2.535 - 6CAP H83 192 4.254 0.086 2.800 - 6CAP H84 193 4.218 0.091 2.631 - 6CAP H85 194 4.385 0.043 2.685 - 6CAP H86 195 4.452 -0.164 2.755 - 6CAP H87 196 4.349 -0.167 2.893 - 6CAP H88 197 4.330 -0.299 2.790 - 4.31538 4.31538 4.31538 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276000.0 - 197 - 1TET C1 1 3.581 1.033 2.072 - 1TET O1 2 3.465 1.010 2.039 - 1TET C2 3 3.606 1.098 2.199 - 1TET C3 4 3.746 1.114 2.242 - 1TET C4 5 3.786 1.175 2.361 - 1TET C5 6 3.683 1.227 2.438 - 1TET C6 7 3.712 1.301 2.569 - 1TET C7 8 3.813 1.264 2.655 - 1TET C8 9 3.847 1.345 2.763 - 1TET C9 10 3.793 1.467 2.792 - 1TET O2 11 3.833 1.547 2.898 - 1TET C10 12 3.742 1.651 2.942 - 1TET C11 13 3.691 1.511 2.702 - 1TET C12 14 3.654 1.429 2.587 - 1TET C13 15 3.883 1.140 2.635 - 1TET C14 16 4.019 1.131 2.652 - 1TET C15 17 4.093 1.012 2.634 - 1TET C16 18 4.031 0.889 2.612 - 1TET C17 19 3.887 0.891 2.611 - 1TET C18 20 3.820 1.017 2.621 - 1TET C19 21 3.811 0.767 2.581 - 1TET N1 22 3.701 0.786 2.489 - 1TET C20 23 3.771 0.688 2.705 - 1TET C21 24 3.543 1.215 2.401 - 1TET C22 25 3.507 1.145 2.283 - 1TET H1 26 3.830 1.084 2.182 - 1TET H2 27 3.891 1.178 2.384 - 1TET H3 28 3.932 1.317 2.825 - 1TET H4 29 3.728 1.727 2.865 - 1TET H5 30 3.784 1.696 3.033 - 1TET H6 31 3.648 1.603 2.974 - 1TET H7 32 3.643 1.609 2.706 - 1TET H8 33 3.580 1.465 2.517 - 1TET H9 34 4.076 1.223 2.664 - 1TET H10 35 4.202 1.013 2.635 - 1TET H11 36 4.092 0.800 2.605 - 1TET H12 37 3.713 1.018 2.609 - 1TET H13 38 3.883 0.697 2.536 - 1TET H14 39 3.607 0.773 2.524 - 1TET H15 40 3.718 0.596 2.682 - 1TET H16 41 3.704 0.751 2.764 - 1TET H17 42 3.856 0.662 2.770 - 1TET H18 43 3.462 1.242 2.469 - 1TET H19 44 3.406 1.133 2.247 - 2TET C23 45 3.705 0.762 2.354 - 2TET O3 46 3.814 0.744 2.304 - 2TET C24 47 3.578 0.750 2.280 - 2TET C25 48 3.586 0.700 2.145 - 2TET C26 49 3.476 0.690 2.060 - 2TET C27 50 3.348 0.718 2.115 - 2TET C28 51 3.233 0.698 2.023 - 2TET C29 52 3.109 0.643 2.067 - 2TET C30 53 3.007 0.644 1.974 - 2TET C31 54 3.020 0.693 1.847 - 2TET O4 55 2.902 0.677 1.771 - 2TET C32 56 2.918 0.715 1.636 - 2TET C33 57 3.141 0.753 1.805 - 2TET C34 58 3.249 0.749 1.896 - 2TET C35 59 3.075 0.590 2.204 - 2TET C36 60 2.956 0.632 2.271 - 2TET C37 61 2.928 0.588 2.401 - 2TET C38 62 3.019 0.504 2.468 - 2TET C39 63 3.132 0.456 2.405 - 2TET C40 64 3.160 0.507 2.276 - 2TET C41 65 3.233 0.366 2.477 - 2TET N2 66 3.365 0.356 2.411 - 2TET C42 67 3.175 0.224 2.481 - 2TET C43 68 3.332 0.771 2.240 - 2TET C44 69 3.449 0.784 2.322 - 2TET H20 70 3.680 0.673 2.098 - 2TET H21 71 3.494 0.647 1.962 - 2TET H22 72 2.917 0.591 2.002 - 2TET H23 73 2.917 0.823 1.620 - 2TET H24 74 2.830 0.677 1.582 - 2TET H25 75 3.010 0.679 1.591 - 2TET H26 76 3.145 0.804 1.711 - 2TET H27 77 3.345 0.794 1.869 - 2TET H28 78 2.887 0.701 2.224 - 2TET H29 79 2.835 0.613 2.451 - 2TET H30 80 2.998 0.467 2.568 - 2TET H31 81 3.254 0.489 2.226 - 2TET H32 82 3.248 0.412 2.577 - 2TET H33 83 3.363 0.302 2.325 - 2TET H34 84 3.142 0.191 2.383 - 2TET H35 85 3.091 0.219 2.551 - 2TET H36 86 3.254 0.158 2.518 - 2TET H37 87 3.235 0.795 2.280 - 2TET H38 88 3.427 0.815 2.424 - 3TET C45 89 3.484 0.418 2.443 - 3TET O5 90 3.483 0.473 2.553 - 3TET C46 91 3.605 0.411 2.359 - 3TET C47 92 3.601 0.359 2.228 - 3TET C48 93 3.722 0.354 2.150 - 3TET C49 94 3.842 0.403 2.194 - 3TET C50 95 3.962 0.406 2.106 - 3TET C51 96 4.018 0.293 2.038 - 3TET C52 97 4.143 0.312 1.972 - 3TET C53 98 4.204 0.433 1.966 - 3TET O6 99 4.324 0.459 1.906 - 3TET C54 100 4.402 0.353 1.839 - 3TET C55 101 4.146 0.538 2.037 - 3TET C56 102 4.028 0.525 2.106 - 3TET C57 103 3.949 0.160 2.027 - 3TET C58 104 3.905 0.110 1.905 - 3TET C59 105 3.831 -0.004 1.904 - 3TET C60 106 3.799 -0.079 2.023 - 3TET C61 107 3.850 -0.034 2.141 - 3TET C62 108 3.922 0.088 2.140 - 3TET C63 109 3.820 -0.106 2.269 - 3TET N3 110 3.805 -0.017 2.385 - 3TET C64 111 3.934 -0.194 2.315 - 3TET C65 112 3.843 0.452 2.327 - 3TET C66 113 3.732 0.452 2.410 - 3TET H39 114 3.507 0.331 2.182 - 3TET H40 115 3.712 0.325 2.045 - 3TET H41 116 4.177 0.224 1.919 - 3TET H42 117 4.341 0.302 1.763 - 3TET H43 118 4.423 0.277 1.915 - 3TET H44 119 4.494 0.393 1.795 - 3TET H45 120 4.196 0.634 2.033 - 3TET H46 121 3.998 0.616 2.155 - 3TET H47 122 3.922 0.156 1.808 - 3TET H48 123 3.806 -0.054 1.811 - 3TET H49 124 3.746 -0.173 2.011 - 3TET H50 125 3.948 0.129 2.238 - 3TET H51 126 3.731 -0.168 2.263 - 3TET H52 127 3.881 -0.025 2.453 - 3TET H53 128 3.902 -0.256 2.400 - 3TET H54 129 4.021 -0.135 2.347 - 3TET H55 130 3.965 -0.261 2.236 - 3TET H56 131 3.939 0.482 2.371 - 3TET H57 132 3.736 0.485 2.513 - 4TET C67 133 3.683 0.030 2.431 - 4TET O7 134 3.583 -0.014 2.379 - 4TET C68 135 3.676 0.114 2.552 - 4TET C69 136 3.784 0.181 2.599 - 4TET C70 137 3.771 0.267 2.709 - 4TET C71 138 3.654 0.290 2.774 - 4TET C72 139 3.639 0.375 2.892 - 4TET C73 140 3.739 0.401 2.990 - 4TET C74 141 3.717 0.506 3.086 - 4TET C75 142 3.606 0.583 3.086 - 4TET O8 143 3.597 0.685 3.180 - 4TET C76 144 3.499 0.785 3.166 - 4TET C77 145 3.512 0.561 2.987 - 4TET C78 146 3.523 0.454 2.898 - 4TET C79 147 3.857 0.313 3.011 - 4TET C80 148 3.979 0.371 3.044 - 4TET C81 149 4.095 0.290 3.062 - 4TET C82 150 4.089 0.154 3.040 - 4TET C83 151 3.967 0.090 3.007 - 4TET C84 152 3.850 0.169 3.000 - 4TET C85 153 3.963 -0.063 2.972 - 4TET N4 154 3.929 -0.077 2.835 - 4TET C86 155 3.854 -0.132 3.055 - 4TET C87 156 3.541 0.212 2.731 - 4TET C88 157 3.549 0.132 2.615 - 4TET H58 158 3.882 0.169 2.553 - 4TET H59 159 3.860 0.319 2.744 - 4TET H60 160 3.787 0.530 3.165 - 4TET H61 161 3.399 0.744 3.183 - 4TET H62 162 3.508 0.823 3.064 - 4TET H63 163 3.528 0.866 3.233 - 4TET H64 164 3.430 0.631 2.973 - 4TET H65 165 3.438 0.447 2.831 - 4TET H66 166 3.994 0.478 3.056 - 4TET H67 167 4.186 0.338 3.094 - 4TET H68 168 4.181 0.098 3.047 - 4TET H69 169 3.755 0.129 2.967 - 4TET H70 170 4.063 -0.100 2.996 - 4TET H71 171 3.849 -0.024 2.803 - 4TET H72 172 3.852 -0.239 3.037 - 4TET H73 173 3.761 -0.080 3.036 - 4TET H74 174 3.881 -0.117 3.161 - 4TET H75 175 3.448 0.220 2.786 - 4TET H76 176 3.458 0.084 2.582 - 5CAP C89 177 3.674 0.966 1.861 - 5CAP O9 178 3.691 1.008 1.997 - 5CAP H77 179 3.636 1.051 1.806 - 5CAP H78 180 3.603 0.883 1.852 - 5CAP H79 181 3.770 0.926 1.826 - 6CAP C90 182 4.224 -0.290 2.631 - 6CAP C91 183 4.256 -0.146 2.681 - 6CAP C92 184 4.273 -0.045 2.563 - 6CAP C93 185 4.395 -0.147 2.752 - 6CAP O10 186 4.152 -0.107 2.774 - 6CAP C94 187 4.024 -0.092 2.739 - 6CAP O11 188 3.986 -0.092 2.620 - 6CAP H80 189 4.145 -0.302 2.556 - 6CAP H81 190 4.193 -0.347 2.720 - 6CAP H82 191 4.313 -0.340 2.593 - 6CAP H83 192 4.204 -0.069 2.482 - 6CAP H84 193 4.375 -0.043 2.526 - 6CAP H85 194 4.246 0.056 2.597 - 6CAP H86 195 4.418 -0.050 2.797 - 6CAP H87 196 4.408 -0.217 2.835 - 6CAP H88 197 4.468 -0.171 2.676 - 4.32200 4.32200 4.32200 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276600.0 - 197 - 1TET C1 1 3.367 1.230 2.574 - 1TET O1 2 3.333 1.274 2.683 - 1TET C2 3 3.478 1.129 2.574 - 1TET C3 4 3.519 1.064 2.454 - 1TET C4 5 3.624 0.974 2.451 - 1TET C5 6 3.697 0.946 2.568 - 1TET C6 7 3.809 0.855 2.576 - 1TET C7 8 3.919 0.839 2.479 - 1TET C8 9 4.013 0.743 2.499 - 1TET C9 10 4.008 0.657 2.607 - 1TET O2 11 4.117 0.572 2.622 - 1TET C10 12 4.170 0.543 2.749 - 1TET C11 13 3.899 0.663 2.694 - 1TET C12 14 3.798 0.762 2.681 - 1TET C13 15 3.926 0.935 2.371 - 1TET C14 16 3.963 1.067 2.384 - 1TET C15 17 3.955 1.161 2.285 - 1TET C16 18 3.900 1.124 2.161 - 1TET C17 19 3.858 0.993 2.141 - 1TET C18 20 3.878 0.900 2.245 - 1TET C19 21 3.787 0.950 2.012 - 1TET N1 22 3.648 0.920 2.035 - 1TET C20 23 3.865 0.835 1.946 - 1TET C21 24 3.661 1.015 2.683 - 1TET C22 25 3.547 1.099 2.688 - 1TET H1 26 3.466 1.084 2.361 - 1TET H2 27 3.640 0.921 2.358 - 1TET H3 28 4.105 0.734 2.441 - 1TET H4 29 4.183 0.636 2.806 - 1TET H5 30 4.271 0.503 2.744 - 1TET H6 31 4.111 0.471 2.807 - 1TET H7 32 3.887 0.592 2.775 - 1TET H8 33 3.710 0.751 2.744 - 1TET H9 34 3.989 1.097 2.485 - 1TET H10 35 3.967 1.268 2.296 - 1TET H11 36 3.880 1.199 2.084 - 1TET H12 37 3.853 0.796 2.223 - 1TET H13 38 3.785 1.035 1.942 - 1TET H14 39 3.616 0.826 2.063 - 1TET H15 40 3.817 0.807 1.852 - 1TET H16 41 3.878 0.748 2.012 - 1TET H17 42 3.962 0.876 1.919 - 1TET H18 43 3.723 0.997 2.770 - 1TET H19 44 3.527 1.148 2.783 - 2TET C23 45 3.544 1.015 2.024 - 2TET O3 46 3.570 1.133 1.993 - 2TET C24 47 3.403 0.974 2.043 - 2TET C25 48 3.365 0.845 2.012 - 2TET C26 49 3.237 0.794 2.047 - 2TET C27 50 3.143 0.877 2.104 - 2TET C28 51 3.012 0.829 2.154 - 2TET C29 52 2.994 0.707 2.227 - 2TET C30 53 2.866 0.673 2.262 - 2TET C31 54 2.760 0.761 2.252 - 2TET O4 55 2.638 0.719 2.303 - 2TET C32 56 2.518 0.794 2.281 - 2TET C33 57 2.777 0.884 2.193 - 2TET C34 58 2.900 0.916 2.136 - 2TET C35 59 3.100 0.619 2.270 - 2TET C36 60 3.085 0.480 2.257 - 2TET C37 61 3.194 0.394 2.291 - 2TET C38 62 3.310 0.442 2.348 - 2TET C39 63 3.327 0.575 2.369 - 2TET C40 64 3.220 0.665 2.329 - 2TET C41 65 3.453 0.641 2.427 - 2TET N2 66 3.573 0.567 2.387 - 2TET C42 67 3.452 0.647 2.581 - 2TET C43 68 3.175 1.006 2.131 - 2TET C44 69 3.297 1.058 2.099 - 2TET H20 70 3.439 0.771 1.984 - 2TET H21 71 3.216 0.688 2.035 - 2TET H22 72 2.856 0.576 2.310 - 2TET H23 73 2.515 0.894 2.325 - 2TET H24 74 2.435 0.736 2.321 - 2TET H25 75 2.497 0.817 2.176 - 2TET H26 76 2.691 0.951 2.190 - 2TET H27 77 2.904 1.005 2.074 - 2TET H28 78 2.998 0.451 2.198 - 2TET H29 79 3.186 0.288 2.267 - 2TET H30 80 3.388 0.375 2.384 - 2TET H31 81 3.238 0.771 2.339 - 2TET H32 82 3.464 0.742 2.386 - 2TET H33 83 3.612 0.508 2.459 - 2TET H34 84 3.441 0.543 2.611 - 2TET H35 85 3.363 0.705 2.606 - 2TET H36 86 3.538 0.694 2.629 - 2TET H37 87 3.104 1.071 2.181 - 2TET H38 88 3.320 1.158 2.132 - 3TET C45 89 3.635 0.587 2.263 - 3TET O5 90 3.598 0.674 2.182 - 3TET C46 91 3.762 0.513 2.247 - 3TET C47 92 3.849 0.504 2.358 - 3TET C48 93 3.974 0.430 2.351 - 3TET C49 94 4.014 0.381 2.229 - 3TET C50 95 4.145 0.315 2.204 - 3TET C51 96 4.159 0.198 2.126 - 3TET C52 97 4.289 0.151 2.101 - 3TET C53 98 4.403 0.219 2.147 - 3TET O6 99 4.532 0.173 2.117 - 3TET C54 100 4.596 0.099 2.220 - 3TET C55 101 4.386 0.331 2.226 - 3TET C56 102 4.258 0.375 2.262 - 3TET C57 103 4.041 0.126 2.079 - 3TET C58 104 4.023 0.100 1.941 - 3TET C59 105 3.899 0.040 1.899 - 3TET C60 106 3.797 0.015 1.986 - 3TET C61 107 3.816 0.045 2.124 - 3TET C62 108 3.937 0.085 2.169 - 3TET C63 109 3.713 -0.001 2.223 - 3TET N3 110 3.707 0.078 2.349 - 3TET C64 111 3.754 -0.146 2.264 - 3TET C65 112 3.929 0.405 2.119 - 3TET C66 113 3.802 0.462 2.126 - 3TET H39 114 3.824 0.549 2.454 - 3TET H40 115 4.037 0.430 2.439 - 3TET H41 116 4.310 0.062 2.041 - 3TET H42 117 4.525 0.027 2.263 - 3TET H43 118 4.647 0.160 2.295 - 3TET H44 119 4.673 0.038 2.172 - 3TET H45 120 4.466 0.387 2.272 - 3TET H46 121 4.255 0.461 2.328 - 3TET H47 122 4.102 0.121 1.870 - 3TET H48 123 3.902 -0.004 1.800 - 3TET H49 124 3.711 -0.043 1.952 - 3TET H50 125 3.938 0.104 2.275 - 3TET H51 126 3.616 -0.013 2.174 - 3TET H52 127 3.792 0.079 2.407 - 3TET H53 128 3.851 -0.147 2.313 - 3TET H54 129 3.757 -0.207 2.173 - 3TET H55 130 3.677 -0.181 2.334 - 3TET H56 131 3.956 0.375 2.018 - 3TET H57 132 3.740 0.479 2.038 - 4TET C67 133 3.606 0.156 2.386 - 4TET O7 134 3.494 0.144 2.333 - 4TET C68 135 3.609 0.223 2.517 - 4TET C69 136 3.501 0.230 2.606 - 4TET C70 137 3.509 0.290 2.731 - 4TET C71 138 3.630 0.346 2.770 - 4TET C72 139 3.637 0.413 2.908 - 4TET C73 140 3.738 0.394 3.001 - 4TET C74 141 3.739 0.464 3.123 - 4TET C75 142 3.629 0.548 3.163 - 4TET O8 143 3.635 0.598 3.298 - 4TET C76 144 3.519 0.671 3.338 - 4TET C77 145 3.533 0.570 3.069 - 4TET C78 146 3.541 0.509 2.941 - 4TET C79 147 3.847 0.305 2.980 - 4TET C80 148 3.975 0.355 3.017 - 4TET C81 149 4.089 0.271 3.012 - 4TET C82 150 4.081 0.141 2.967 - 4TET C83 151 3.954 0.090 2.929 - 4TET C84 152 3.836 0.172 2.936 - 4TET C85 153 3.939 -0.051 2.873 - 4TET N4 154 3.895 -0.049 2.734 - 4TET C86 155 3.834 -0.126 2.950 - 4TET C87 156 3.743 0.335 2.688 - 4TET C88 157 3.734 0.273 2.564 - 4TET H58 158 3.410 0.193 2.560 - 4TET H59 159 3.423 0.300 2.798 - 4TET H60 160 3.818 0.456 3.197 - 4TET H61 161 3.524 0.763 3.279 - 4TET H62 162 3.538 0.692 3.443 - 4TET H63 163 3.429 0.610 3.323 - 4TET H64 164 3.447 0.635 3.080 - 4TET H65 165 3.456 0.519 2.873 - 4TET H66 166 3.992 0.459 3.044 - 4TET H67 167 4.186 0.311 3.040 - 4TET H68 168 4.171 0.082 2.966 - 4TET H69 169 3.739 0.134 2.909 - 4TET H70 170 4.037 -0.098 2.888 - 4TET H71 171 3.797 -0.028 2.719 - 4TET H72 172 3.859 -0.109 3.055 - 4TET H73 173 3.843 -0.233 2.933 - 4TET H74 174 3.733 -0.090 2.926 - 4TET H75 175 3.838 0.369 2.724 - 4TET H76 176 3.823 0.248 2.508 - 5CAP C89 177 3.232 1.377 2.451 - 5CAP O9 178 3.317 1.261 2.456 - 5CAP H77 179 3.144 1.362 2.514 - 5CAP H78 180 3.193 1.402 2.351 - 5CAP H79 181 3.298 1.456 2.487 - 6CAP C90 182 4.200 0.176 2.552 - 6CAP C91 183 4.216 0.025 2.573 - 6CAP C92 184 4.346 0.008 2.648 - 6CAP C93 185 4.223 -0.053 2.444 - 6CAP O10 186 4.117 -0.027 2.666 - 6CAP C94 187 3.986 -0.004 2.638 - 6CAP O11 188 3.937 0.030 2.534 - 6CAP H80 189 4.288 0.222 2.508 - 6CAP H81 190 4.176 0.224 2.648 - 6CAP H82 191 4.117 0.193 2.482 - 6CAP H83 192 4.336 0.049 2.749 - 6CAP H84 193 4.427 0.057 2.594 - 6CAP H85 194 4.379 -0.096 2.655 - 6CAP H86 195 4.144 -0.012 2.381 - 6CAP H87 196 4.320 -0.031 2.396 - 6CAP H88 197 4.203 -0.160 2.456 - 4.32478 4.32478 4.32478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276800.0 - 197 - 1TET C1 1 3.503 1.101 2.253 - 1TET O1 2 3.381 1.129 2.270 - 1TET C2 3 3.596 1.129 2.366 - 1TET C3 4 3.736 1.137 2.350 - 1TET C4 5 3.821 1.160 2.459 - 1TET C5 6 3.770 1.173 2.593 - 1TET C6 7 3.857 1.197 2.709 - 1TET C7 8 3.985 1.139 2.729 - 1TET C8 9 4.061 1.180 2.843 - 1TET C9 10 4.015 1.280 2.934 - 1TET O2 11 4.097 1.315 3.040 - 1TET C10 12 4.070 1.443 3.090 - 1TET C11 13 3.890 1.328 2.919 - 1TET C12 14 3.813 1.288 2.811 - 1TET C13 15 4.048 1.044 2.632 - 1TET C14 16 4.181 1.060 2.589 - 1TET C15 17 4.237 0.962 2.506 - 1TET C16 18 4.170 0.847 2.462 - 1TET C17 19 4.039 0.830 2.509 - 1TET C18 20 3.978 0.930 2.589 - 1TET C19 21 3.969 0.697 2.476 - 1TET N1 22 3.835 0.725 2.418 - 1TET C20 23 3.956 0.601 2.594 - 1TET C21 24 3.631 1.165 2.603 - 1TET C22 25 3.543 1.142 2.496 - 1TET H1 26 3.776 1.136 2.248 - 1TET H2 27 3.928 1.170 2.441 - 1TET H3 28 4.153 1.127 2.864 - 1TET H4 29 3.971 1.445 3.136 - 1TET H5 30 4.072 1.520 3.012 - 1TET H6 31 4.139 1.472 3.170 - 1TET H7 32 3.838 1.395 2.986 - 1TET H8 33 3.716 1.336 2.806 - 1TET H9 34 4.237 1.151 2.607 - 1TET H10 35 4.341 0.977 2.477 - 1TET H11 36 4.219 0.767 2.410 - 1TET H12 37 3.878 0.913 2.626 - 1TET H13 38 4.036 0.650 2.402 - 1TET H14 39 3.756 0.697 2.476 - 1TET H15 40 3.908 0.654 2.677 - 1TET H16 41 4.055 0.568 2.629 - 1TET H17 42 3.892 0.516 2.572 - 1TET H18 43 3.583 1.182 2.699 - 1TET H19 44 3.437 1.136 2.516 - 2TET C23 45 3.812 0.727 2.281 - 2TET O3 46 3.909 0.722 2.201 - 2TET C24 47 3.671 0.718 2.225 - 2TET C25 48 3.645 0.664 2.103 - 2TET C26 49 3.515 0.656 2.053 - 2TET C27 50 3.403 0.701 2.120 - 2TET C28 51 3.269 0.703 2.063 - 2TET C29 52 3.148 0.685 2.141 - 2TET C30 53 3.027 0.702 2.076 - 2TET C31 54 3.017 0.747 1.945 - 2TET O4 55 2.894 0.770 1.894 - 2TET C32 56 2.878 0.828 1.761 - 2TET C33 57 3.134 0.776 1.878 - 2TET C34 58 3.259 0.745 1.935 - 2TET C35 59 3.145 0.634 2.275 - 2TET C36 60 3.058 0.687 2.370 - 2TET C37 61 3.046 0.633 2.500 - 2TET C38 62 3.137 0.532 2.531 - 2TET C39 63 3.221 0.475 2.448 - 2TET C40 64 3.228 0.523 2.319 - 2TET C41 65 3.316 0.360 2.499 - 2TET N2 66 3.423 0.330 2.405 - 2TET C42 67 3.235 0.238 2.527 - 2TET C43 68 3.429 0.767 2.244 - 2TET C44 69 3.558 0.774 2.296 - 2TET H20 70 3.725 0.622 2.044 - 2TET H21 71 3.507 0.609 1.955 - 2TET H22 72 2.937 0.670 2.128 - 2TET H23 73 2.919 0.751 1.695 - 2TET H24 74 2.933 0.922 1.756 - 2TET H25 75 2.773 0.851 1.740 - 2TET H26 76 3.139 0.813 1.776 - 2TET H27 77 3.344 0.758 1.870 - 2TET H28 78 2.991 0.765 2.332 - 2TET H29 79 2.973 0.671 2.570 - 2TET H30 80 3.133 0.479 2.625 - 2TET H31 81 3.288 0.472 2.244 - 2TET H32 82 3.356 0.394 2.596 - 2TET H33 83 3.414 0.249 2.343 - 2TET H34 84 3.198 0.191 2.435 - 2TET H35 85 3.154 0.261 2.597 - 2TET H36 86 3.295 0.158 2.572 - 2TET H37 87 3.355 0.822 2.301 - 2TET H38 88 3.574 0.836 2.383 - 3TET C45 89 3.548 0.388 2.394 - 3TET O5 90 3.581 0.466 2.482 - 3TET C46 91 3.638 0.336 2.295 - 3TET C47 92 3.599 0.271 2.179 - 3TET C48 93 3.689 0.236 2.076 - 3TET C49 94 3.827 0.276 2.086 - 3TET C50 95 3.916 0.249 1.974 - 3TET C51 96 3.937 0.120 1.924 - 3TET C52 97 4.025 0.101 1.818 - 3TET C53 98 4.088 0.209 1.755 - 3TET O6 99 4.179 0.184 1.650 - 3TET C54 100 4.280 0.282 1.629 - 3TET C55 101 4.061 0.344 1.795 - 3TET C56 102 3.975 0.358 1.908 - 3TET C57 103 3.882 0.002 1.999 - 3TET C58 104 3.830 -0.104 1.920 - 3TET C59 105 3.772 -0.220 1.984 - 3TET C60 106 3.792 -0.240 2.120 - 3TET C61 107 3.848 -0.137 2.202 - 3TET C62 108 3.891 -0.017 2.140 - 3TET C63 109 3.875 -0.160 2.351 - 3TET N3 110 3.811 -0.057 2.432 - 3TET C64 111 4.027 -0.151 2.371 - 3TET C65 112 3.866 0.348 2.194 - 3TET C66 113 3.775 0.376 2.299 - 3TET H39 114 3.495 0.241 2.165 - 3TET H40 115 3.657 0.175 1.993 - 3TET H41 116 4.031 -0.002 1.783 - 3TET H42 117 4.333 0.308 1.720 - 3TET H43 118 4.241 0.376 1.588 - 3TET H44 119 4.353 0.243 1.557 - 3TET H45 120 4.102 0.429 1.739 - 3TET H46 121 3.938 0.457 1.935 - 3TET H47 122 3.816 -0.089 1.813 - 3TET H48 123 3.727 -0.301 1.929 - 3TET H49 124 3.743 -0.326 2.164 - 3TET H50 125 3.940 0.060 2.198 - 3TET H51 126 3.843 -0.260 2.376 - 3TET H52 127 3.871 0.010 2.479 - 3TET H53 128 4.058 -0.046 2.367 - 3TET H54 129 4.073 -0.207 2.290 - 3TET H55 130 4.060 -0.195 2.466 - 3TET H56 131 3.965 0.391 2.209 - 3TET H57 132 3.808 0.436 2.384 - 4TET C67 133 3.692 -0.077 2.495 - 4TET O7 134 3.625 -0.174 2.452 - 4TET C68 135 3.642 0.008 2.604 - 4TET C69 136 3.672 0.146 2.607 - 4TET C70 137 3.615 0.229 2.705 - 4TET C71 138 3.534 0.181 2.806 - 4TET C72 139 3.465 0.270 2.905 - 4TET C73 140 3.523 0.377 2.982 - 4TET C74 141 3.436 0.449 3.065 - 4TET C75 142 3.304 0.421 3.085 - 4TET O8 143 3.230 0.498 3.174 - 4TET C76 144 3.094 0.512 3.138 - 4TET C77 145 3.254 0.309 3.020 - 4TET C78 146 3.328 0.242 2.928 - 4TET C79 147 3.667 0.418 2.972 - 4TET C80 148 3.698 0.556 2.980 - 4TET C81 149 3.827 0.601 2.966 - 4TET C82 150 3.929 0.504 2.955 - 4TET C83 151 3.903 0.366 2.948 - 4TET C84 152 3.766 0.320 2.965 - 4TET C85 153 4.017 0.268 2.930 - 4TET N4 154 3.986 0.169 2.829 - 4TET C86 155 4.035 0.202 3.067 - 4TET C87 156 3.503 0.041 2.795 - 4TET C88 157 3.557 -0.046 2.700 - 4TET H58 158 3.733 0.193 2.531 - 4TET H59 159 3.646 0.332 2.697 - 4TET H60 160 3.465 0.539 3.120 - 4TET H61 161 3.076 0.522 3.031 - 4TET H62 162 3.054 0.599 3.193 - 4TET H63 163 3.028 0.429 3.169 - 4TET H64 164 3.156 0.269 3.041 - 4TET H65 165 3.274 0.166 2.872 - 4TET H66 166 3.624 0.636 2.988 - 4TET H67 167 3.850 0.707 2.969 - 4TET H68 168 4.033 0.529 2.944 - 4TET H69 169 3.744 0.213 2.967 - 4TET H70 170 4.111 0.319 2.912 - 4TET H71 171 3.899 0.116 2.842 - 4TET H72 172 4.037 0.280 3.144 - 4TET H73 173 4.130 0.147 3.061 - 4TET H74 174 3.953 0.134 3.088 - 4TET H75 175 3.430 0.005 2.866 - 4TET H76 176 3.538 -0.153 2.701 - 5CAP C89 177 3.479 1.057 2.015 - 5CAP O9 178 3.566 1.066 2.134 - 5CAP H77 179 3.531 0.999 1.938 - 5CAP H78 180 3.467 1.157 1.970 - 5CAP H79 181 3.381 1.013 2.030 - 6CAP C90 182 4.283 0.125 2.540 - 6CAP C91 183 4.199 0.253 2.544 - 6CAP C92 184 4.118 0.272 2.416 - 6CAP C93 185 4.298 0.370 2.555 - 6CAP O10 186 4.121 0.261 2.668 - 6CAP C94 187 4.022 0.173 2.698 - 6CAP O11 188 3.966 0.090 2.626 - 6CAP H80 189 4.296 0.089 2.643 - 6CAP H81 190 4.378 0.129 2.486 - 6CAP H82 191 4.224 0.048 2.491 - 6CAP H83 192 4.029 0.333 2.430 - 6CAP H84 193 4.077 0.175 2.386 - 6CAP H85 194 4.179 0.323 2.341 - 6CAP H86 195 4.353 0.376 2.462 - 6CAP H87 196 4.249 0.467 2.566 - 6CAP H88 197 4.363 0.358 2.642 - 4.32323 4.32323 4.32323 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 277800.0 - 197 - 1TET C1 1 3.323 1.143 2.755 - 1TET O1 2 3.292 1.143 2.872 - 1TET C2 3 3.451 1.072 2.717 - 1TET C3 4 3.480 1.029 2.583 - 1TET C4 5 3.596 0.956 2.553 - 1TET C5 6 3.691 0.923 2.650 - 1TET C6 7 3.812 0.842 2.625 - 1TET C7 8 3.895 0.868 2.512 - 1TET C8 9 4.003 0.781 2.491 - 1TET C9 10 4.046 0.686 2.584 - 1TET O2 11 4.152 0.602 2.560 - 1TET C10 12 4.219 0.533 2.666 - 1TET C11 13 3.964 0.670 2.693 - 1TET C12 14 3.854 0.748 2.715 - 1TET C13 15 3.872 0.965 2.414 - 1TET C14 16 3.894 1.095 2.448 - 1TET C15 17 3.885 1.201 2.353 - 1TET C16 18 3.850 1.169 2.224 - 1TET C17 19 3.824 1.034 2.187 - 1TET C18 20 3.828 0.939 2.281 - 1TET C19 21 3.781 1.000 2.046 - 1TET N1 22 3.653 0.937 2.051 - 1TET C20 23 3.875 0.913 1.975 - 1TET C21 24 3.658 0.966 2.782 - 1TET C22 25 3.540 1.032 2.818 - 1TET H1 26 3.421 1.053 2.495 - 1TET H2 27 3.614 0.915 2.454 - 1TET H3 28 4.054 0.793 2.395 - 1TET H4 29 4.255 0.606 2.740 - 1TET H5 30 4.303 0.472 2.632 - 1TET H6 31 4.142 0.468 2.709 - 1TET H7 32 3.988 0.597 2.769 - 1TET H8 33 3.799 0.732 2.807 - 1TET H9 34 3.932 1.120 2.547 - 1TET H10 35 3.895 1.301 2.394 - 1TET H11 36 3.838 1.251 2.154 - 1TET H12 37 3.815 0.834 2.257 - 1TET H13 38 3.782 1.091 1.985 - 1TET H14 39 3.645 0.841 2.084 - 1TET H15 40 3.979 0.933 2.000 - 1TET H16 41 3.873 0.924 1.866 - 1TET H17 42 3.852 0.809 1.999 - 1TET H18 43 3.720 0.943 2.868 - 1TET H19 44 3.516 1.068 2.918 - 2TET C23 45 3.534 1.009 2.029 - 2TET O3 46 3.542 1.122 1.994 - 2TET C24 47 3.409 0.944 2.048 - 2TET C25 48 3.387 0.810 2.002 - 2TET C26 49 3.261 0.758 2.012 - 2TET C27 50 3.153 0.828 2.081 - 2TET C28 51 3.023 0.772 2.115 - 2TET C29 52 3.013 0.652 2.189 - 2TET C30 53 2.885 0.607 2.225 - 2TET C31 54 2.772 0.670 2.188 - 2TET O4 55 2.648 0.627 2.232 - 2TET C32 56 2.567 0.730 2.300 - 2TET C33 57 2.785 0.785 2.111 - 2TET C34 58 2.911 0.836 2.070 - 2TET C35 59 3.131 0.575 2.246 - 2TET C36 60 3.137 0.436 2.229 - 2TET C37 61 3.238 0.366 2.280 - 2TET C38 62 3.341 0.429 2.345 - 2TET C39 63 3.345 0.569 2.362 - 2TET C40 64 3.237 0.642 2.307 - 2TET C41 65 3.457 0.641 2.424 - 2TET N2 66 3.585 0.584 2.387 - 2TET C42 67 3.446 0.640 2.572 - 2TET C43 68 3.176 0.962 2.116 - 2TET C44 69 3.297 1.021 2.096 - 2TET H20 70 3.465 0.744 1.967 - 2TET H21 71 3.246 0.661 1.966 - 2TET H22 72 2.878 0.519 2.289 - 2TET H23 73 2.620 0.822 2.325 - 2TET H24 74 2.527 0.698 2.397 - 2TET H25 75 2.484 0.748 2.231 - 2TET H26 76 2.699 0.832 2.064 - 2TET H27 77 2.913 0.921 2.003 - 2TET H28 78 3.064 0.385 2.165 - 2TET H29 79 3.232 0.259 2.265 - 2TET H30 80 3.426 0.371 2.380 - 2TET H31 81 3.231 0.750 2.319 - 2TET H32 82 3.450 0.744 2.390 - 2TET H33 83 3.635 0.528 2.455 - 2TET H34 84 3.345 0.671 2.599 - 2TET H35 85 3.515 0.708 2.622 - 2TET H36 86 3.468 0.541 2.614 - 2TET H37 87 3.099 1.017 2.169 - 2TET H38 88 3.312 1.125 2.120 - 3TET C45 89 3.648 0.600 2.261 - 3TET O5 90 3.591 0.675 2.176 - 3TET C46 91 3.770 0.530 2.234 - 3TET C47 92 3.862 0.498 2.340 - 3TET C48 93 3.971 0.417 2.313 - 3TET C49 94 3.996 0.374 2.182 - 3TET C50 95 4.112 0.288 2.155 - 3TET C51 96 4.104 0.167 2.080 - 3TET C52 97 4.223 0.099 2.047 - 3TET C53 98 4.347 0.144 2.094 - 3TET O6 99 4.460 0.069 2.055 - 3TET C54 100 4.576 0.097 2.134 - 3TET C55 101 4.353 0.270 2.155 - 3TET C56 102 4.235 0.333 2.199 - 3TET C57 103 3.971 0.102 2.059 - 3TET C58 104 3.942 0.055 1.930 - 3TET C59 105 3.818 -0.010 1.916 - 3TET C60 106 3.736 -0.036 2.023 - 3TET C61 107 3.764 0.012 2.151 - 3TET C62 108 3.885 0.085 2.166 - 3TET C63 109 3.672 -0.020 2.263 - 3TET N3 110 3.681 0.074 2.370 - 3TET C64 111 3.682 -0.165 2.315 - 3TET C65 112 3.910 0.411 2.077 - 3TET C66 113 3.798 0.490 2.105 - 3TET H39 114 3.848 0.525 2.444 - 3TET H40 115 4.038 0.397 2.396 - 3TET H41 116 4.222 0.003 1.995 - 3TET H42 117 4.612 0.200 2.133 - 3TET H43 118 4.657 0.047 2.081 - 3TET H44 119 4.572 0.064 2.238 - 3TET H45 120 4.449 0.314 2.177 - 3TET H46 121 4.244 0.434 2.239 - 3TET H47 122 4.007 0.062 1.843 - 3TET H48 123 3.786 -0.055 1.823 - 3TET H49 124 3.650 -0.101 2.013 - 3TET H50 125 3.920 0.130 2.258 - 3TET H51 126 3.571 -0.013 2.222 - 3TET H52 127 3.776 0.091 2.404 - 3TET H53 128 3.766 -0.172 2.384 - 3TET H54 129 3.703 -0.237 2.236 - 3TET H55 130 3.587 -0.195 2.361 - 3TET H56 131 3.938 0.365 1.982 - 3TET H57 132 3.734 0.507 2.019 - 4TET C67 133 3.575 0.132 2.435 - 4TET O7 134 3.457 0.096 2.423 - 4TET C68 135 3.605 0.213 2.553 - 4TET C69 136 3.508 0.236 2.652 - 4TET C70 137 3.535 0.311 2.769 - 4TET C71 138 3.655 0.371 2.782 - 4TET C72 139 3.675 0.461 2.894 - 4TET C73 140 3.793 0.469 2.974 - 4TET C74 141 3.794 0.567 3.075 - 4TET C75 142 3.695 0.662 3.099 - 4TET O8 143 3.719 0.756 3.197 - 4TET C76 144 3.627 0.864 3.220 - 4TET C77 145 3.590 0.659 3.019 - 4TET C78 146 3.571 0.558 2.916 - 4TET C79 147 3.907 0.375 2.969 - 4TET C80 148 4.040 0.418 2.984 - 4TET C81 149 4.146 0.326 2.970 - 4TET C82 150 4.119 0.194 2.945 - 4TET C83 151 3.993 0.147 2.920 - 4TET C84 152 3.885 0.241 2.933 - 4TET C85 153 3.969 0.006 2.870 - 4TET N4 154 3.908 0.011 2.737 - 4TET C86 155 3.869 -0.074 2.957 - 4TET C87 156 3.756 0.353 2.686 - 4TET C88 157 3.730 0.278 2.573 - 4TET H58 158 3.406 0.204 2.637 - 4TET H59 159 3.460 0.325 2.845 - 4TET H60 160 3.878 0.566 3.143 - 4TET H61 161 3.661 0.927 3.304 - 4TET H62 162 3.527 0.834 3.252 - 4TET H63 163 3.619 0.943 3.144 - 4TET H64 164 3.513 0.736 3.025 - 4TET H65 165 3.484 0.557 2.851 - 4TET H66 166 4.062 0.523 3.000 - 4TET H67 167 4.251 0.351 2.983 - 4TET H68 168 4.203 0.124 2.946 - 4TET H69 169 3.788 0.200 2.908 - 4TET H70 170 4.065 -0.044 2.862 - 4TET H71 171 3.807 0.023 2.722 - 4TET H72 172 3.857 -0.175 2.916 - 4TET H73 173 3.769 -0.029 2.956 - 4TET H74 174 3.905 -0.080 3.060 - 4TET H75 175 3.852 0.402 2.693 - 4TET H76 176 3.805 0.276 2.495 - 5CAP C89 177 3.133 1.281 2.694 - 5CAP O9 178 3.247 1.196 2.655 - 5CAP H77 179 3.110 1.326 2.597 - 5CAP H78 180 3.166 1.358 2.764 - 5CAP H79 181 3.049 1.229 2.743 - 6CAP C90 182 4.199 0.185 2.511 - 6CAP C91 183 4.211 0.035 2.532 - 6CAP C92 184 4.343 -0.013 2.600 - 6CAP C93 185 4.200 -0.043 2.394 - 6CAP O10 186 4.112 -0.008 2.631 - 6CAP C94 187 3.983 0.014 2.618 - 6CAP O11 188 3.922 0.049 2.517 - 6CAP H80 189 4.130 0.206 2.429 - 6CAP H81 190 4.295 0.225 2.481 - 6CAP H82 191 4.171 0.234 2.605 - 6CAP H83 192 4.429 0.005 2.535 - 6CAP H84 193 4.334 -0.119 2.621 - 6CAP H85 194 4.359 0.035 2.697 - 6CAP H86 195 4.195 -0.152 2.405 - 6CAP H87 196 4.103 -0.019 2.347 - 6CAP H88 197 4.275 -0.020 2.317 - 4.31184 4.31184 4.31184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278400.0 - 197 - 1TET C1 1 3.872 0.969 2.012 - 1TET O1 2 3.778 0.942 1.935 - 1TET C2 3 3.843 1.051 2.138 - 1TET C3 4 3.950 1.084 2.218 - 1TET C4 5 3.931 1.157 2.338 - 1TET C5 6 3.804 1.202 2.378 - 1TET C6 7 3.783 1.273 2.512 - 1TET C7 8 3.844 1.228 2.631 - 1TET C8 9 3.825 1.306 2.749 - 1TET C9 10 3.737 1.417 2.751 - 1TET O2 11 3.722 1.496 2.866 - 1TET C10 12 3.629 1.607 2.869 - 1TET C11 13 3.672 1.451 2.632 - 1TET C12 14 3.693 1.378 2.514 - 1TET C13 15 3.924 1.110 2.646 - 1TET C14 16 4.055 1.123 2.697 - 1TET C15 17 4.138 1.010 2.710 - 1TET C16 18 4.093 0.885 2.670 - 1TET C17 19 3.962 0.867 2.625 - 1TET C18 20 3.875 0.980 2.613 - 1TET C19 21 3.910 0.730 2.587 - 1TET N1 22 3.796 0.738 2.500 - 1TET C20 23 3.864 0.657 2.709 - 1TET C21 24 3.696 1.164 2.298 - 1TET C22 25 3.715 1.094 2.182 - 1TET H1 26 4.052 1.052 2.199 - 1TET H2 27 4.021 1.182 2.395 - 1TET H3 28 3.868 1.289 2.848 - 1TET H4 29 3.527 1.567 2.868 - 1TET H5 30 3.651 1.671 2.783 - 1TET H6 31 3.649 1.664 2.959 - 1TET H7 32 3.609 1.539 2.619 - 1TET H8 33 3.654 1.420 2.421 - 1TET H9 34 4.094 1.218 2.732 - 1TET H10 35 4.235 1.022 2.755 - 1TET H11 36 4.156 0.800 2.687 - 1TET H12 37 3.777 0.966 2.567 - 1TET H13 38 3.992 0.674 2.539 - 1TET H14 39 3.704 0.726 2.541 - 1TET H15 40 3.945 0.639 2.780 - 1TET H16 41 3.831 0.554 2.687 - 1TET H17 42 3.780 0.704 2.760 - 1TET H18 43 3.592 1.185 2.326 - 1TET H19 44 3.621 1.067 2.133 - 2TET C23 45 3.797 0.735 2.363 - 2TET O3 46 3.905 0.709 2.309 - 2TET C24 47 3.670 0.735 2.292 - 2TET C25 48 3.666 0.692 2.155 - 2TET C26 49 3.542 0.697 2.093 - 2TET C27 50 3.423 0.749 2.155 - 2TET C28 51 3.300 0.758 2.075 - 2TET C29 52 3.168 0.712 2.127 - 2TET C30 53 3.056 0.746 2.052 - 2TET C31 54 3.062 0.817 1.932 - 2TET O4 55 2.964 0.831 1.840 - 2TET C32 56 2.836 0.774 1.872 - 2TET C33 57 3.185 0.872 1.892 - 2TET C34 58 3.307 0.842 1.962 - 2TET C35 59 3.153 0.638 2.254 - 2TET C36 60 3.049 0.669 2.337 - 2TET C37 61 3.022 0.603 2.455 - 2TET C38 62 3.109 0.504 2.499 - 2TET C39 63 3.218 0.471 2.420 - 2TET C40 64 3.243 0.541 2.297 - 2TET C41 65 3.312 0.362 2.464 - 2TET N2 66 3.434 0.340 2.389 - 2TET C42 67 3.238 0.225 2.462 - 2TET C43 68 3.431 0.786 2.287 - 2TET C44 69 3.549 0.772 2.356 - 2TET H20 70 3.752 0.653 2.102 - 2TET H21 71 3.530 0.667 1.989 - 2TET H22 72 2.958 0.714 2.083 - 2TET H23 73 2.778 0.783 1.779 - 2TET H24 74 2.789 0.825 1.956 - 2TET H25 75 2.846 0.667 1.893 - 2TET H26 76 3.198 0.938 1.806 - 2TET H27 77 3.401 0.883 1.928 - 2TET H28 78 2.972 0.739 2.307 - 2TET H29 79 2.938 0.631 2.520 - 2TET H30 80 3.087 0.442 2.585 - 2TET H31 81 3.328 0.522 2.233 - 2TET H32 82 3.339 0.394 2.565 - 2TET H33 83 3.422 0.302 2.296 - 2TET H34 84 3.217 0.193 2.359 - 2TET H35 85 3.145 0.231 2.520 - 2TET H36 86 3.301 0.155 2.517 - 2TET H37 87 3.342 0.818 2.339 - 2TET H38 88 3.552 0.794 2.463 - 3TET C45 89 3.551 0.405 2.418 - 3TET O5 90 3.561 0.469 2.521 - 3TET C46 91 3.661 0.384 2.331 - 3TET C47 92 3.651 0.338 2.196 - 3TET C48 93 3.759 0.327 2.107 - 3TET C49 94 3.886 0.371 2.139 - 3TET C50 95 3.998 0.369 2.046 - 3TET C51 96 4.045 0.249 1.986 - 3TET C52 97 4.141 0.259 1.884 - 3TET C53 98 4.200 0.383 1.848 - 3TET O6 99 4.307 0.390 1.758 - 3TET C54 100 4.350 0.269 1.693 - 3TET C55 101 4.158 0.499 1.916 - 3TET C56 102 4.057 0.490 2.010 - 3TET C57 103 3.994 0.117 2.018 - 3TET C58 104 3.968 0.025 1.910 - 3TET C59 105 3.930 -0.106 1.944 - 3TET C60 106 3.914 -0.141 2.079 - 3TET C61 107 3.934 -0.054 2.187 - 3TET C62 108 3.976 0.078 2.151 - 3TET C63 109 3.908 -0.101 2.325 - 3TET N3 110 3.813 -0.013 2.392 - 3TET C64 111 4.041 -0.102 2.401 - 3TET C65 112 3.899 0.412 2.272 - 3TET C66 113 3.791 0.422 2.367 - 3TET H39 114 3.555 0.304 2.157 - 3TET H40 115 3.742 0.288 2.008 - 3TET H41 116 4.174 0.168 1.836 - 3TET H42 117 4.417 0.296 1.611 - 3TET H43 118 4.261 0.224 1.646 - 3TET H44 119 4.401 0.197 1.759 - 3TET H45 120 4.212 0.589 1.893 - 3TET H46 121 4.019 0.577 2.062 - 3TET H47 122 3.983 0.049 1.806 - 3TET H48 123 3.919 -0.178 1.863 - 3TET H49 124 3.892 -0.244 2.103 - 3TET H50 125 4.008 0.148 2.227 - 3TET H51 126 3.872 -0.204 2.314 - 3TET H52 127 3.856 0.046 2.462 - 3TET H53 128 4.010 -0.118 2.504 - 3TET H54 129 4.088 -0.004 2.402 - 3TET H55 130 4.107 -0.179 2.360 - 3TET H56 131 3.999 0.440 2.304 - 3TET H57 132 3.814 0.454 2.469 - 4TET C67 133 3.681 -0.050 2.417 - 4TET O7 134 3.627 -0.132 2.345 - 4TET C68 135 3.612 -0.000 2.537 - 4TET C69 136 3.645 0.121 2.590 - 4TET C70 137 3.578 0.182 2.700 - 4TET C71 138 3.467 0.114 2.759 - 4TET C72 139 3.387 0.171 2.875 - 4TET C73 140 3.450 0.245 2.980 - 4TET C74 141 3.367 0.308 3.081 - 4TET C75 142 3.227 0.287 3.086 - 4TET O8 143 3.140 0.341 3.177 - 4TET C76 144 3.189 0.400 3.298 - 4TET C77 145 3.174 0.203 2.986 - 4TET C78 146 3.249 0.146 2.882 - 4TET C79 147 3.602 0.254 2.991 - 4TET C80 148 3.659 0.384 3.012 - 4TET C81 149 3.798 0.402 3.016 - 4TET C82 150 3.886 0.295 2.995 - 4TET C83 151 3.832 0.166 2.973 - 4TET C84 152 3.694 0.149 2.981 - 4TET C85 153 3.927 0.050 2.942 - 4TET N4 154 3.935 0.020 2.796 - 4TET C86 155 3.884 -0.079 3.009 - 4TET C87 156 3.434 -0.008 2.702 - 4TET C88 157 3.503 -0.062 2.589 - 4TET H58 158 3.726 0.175 2.544 - 4TET H59 159 3.613 0.279 2.735 - 4TET H60 160 3.418 0.351 3.166 - 4TET H61 161 3.257 0.332 3.350 - 4TET H62 162 3.108 0.424 3.367 - 4TET H63 163 3.241 0.493 3.273 - 4TET H64 164 3.068 0.178 2.985 - 4TET H65 165 3.200 0.083 2.809 - 4TET H66 166 3.603 0.476 3.015 - 4TET H67 167 3.844 0.501 3.015 - 4TET H68 168 3.993 0.315 2.990 - 4TET H69 169 3.652 0.049 2.981 - 4TET H70 170 4.027 0.069 2.983 - 4TET H71 171 3.841 -0.000 2.760 - 4TET H72 172 3.967 -0.149 3.016 - 4TET H73 173 3.795 -0.127 2.966 - 4TET H74 174 3.854 -0.053 3.111 - 4TET H75 175 3.352 -0.070 2.737 - 4TET H76 176 3.474 -0.157 2.547 - 5CAP C89 177 4.022 0.863 1.863 - 5CAP O9 178 3.999 0.939 1.986 - 5CAP H77 179 4.016 0.925 1.773 - 5CAP H78 180 3.959 0.773 1.860 - 5CAP H79 181 4.120 0.814 1.859 - 6CAP C90 182 4.235 0.235 2.570 - 6CAP C91 183 4.168 0.270 2.698 - 6CAP C92 184 4.068 0.385 2.677 - 6CAP C93 185 4.271 0.319 2.793 - 6CAP O10 186 4.113 0.157 2.764 - 6CAP C94 187 4.004 0.105 2.716 - 6CAP O11 188 3.957 0.112 2.603 - 6CAP H80 189 4.295 0.317 2.530 - 6CAP H81 190 4.162 0.215 2.491 - 6CAP H82 191 4.305 0.151 2.580 - 6CAP H83 192 4.116 0.475 2.638 - 6CAP H84 193 4.023 0.405 2.774 - 6CAP H85 194 3.991 0.363 2.602 - 6CAP H86 195 4.311 0.417 2.766 - 6CAP H87 196 4.233 0.326 2.895 - 6CAP H88 197 4.357 0.253 2.809 - 4.31416 4.31416 4.31416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278600.0 - 197 - 1TET C1 1 3.327 1.219 2.557 - 1TET O1 2 3.268 1.263 2.657 - 1TET C2 3 3.443 1.122 2.568 - 1TET C3 4 3.481 1.044 2.453 - 1TET C4 5 3.600 0.975 2.459 - 1TET C5 6 3.674 0.972 2.581 - 1TET C6 7 3.796 0.883 2.598 - 1TET C7 8 3.898 0.878 2.495 - 1TET C8 9 4.003 0.785 2.514 - 1TET C9 10 4.012 0.701 2.622 - 1TET O2 11 4.129 0.628 2.628 - 1TET C10 12 4.158 0.562 2.755 - 1TET C11 13 3.908 0.702 2.714 - 1TET C12 14 3.799 0.792 2.708 - 1TET C13 15 3.901 0.963 2.373 - 1TET C14 16 3.952 1.091 2.384 - 1TET C15 17 3.967 1.179 2.277 - 1TET C16 18 3.914 1.137 2.153 - 1TET C17 19 3.862 1.011 2.135 - 1TET C18 20 3.859 0.926 2.244 - 1TET C19 21 3.795 0.967 2.008 - 1TET N1 22 3.656 0.933 2.029 - 1TET C20 23 3.860 0.847 1.934 - 1TET C21 24 3.621 1.041 2.688 - 1TET C22 25 3.509 1.118 2.685 - 1TET H1 26 3.425 1.042 2.360 - 1TET H2 27 3.635 0.925 2.370 - 1TET H3 28 4.083 0.790 2.441 - 1TET H4 29 4.138 0.623 2.844 - 1TET H5 30 4.266 0.541 2.765 - 1TET H6 31 4.099 0.471 2.767 - 1TET H7 32 3.918 0.636 2.798 - 1TET H8 33 3.722 0.784 2.785 - 1TET H9 34 3.988 1.122 2.481 - 1TET H10 35 4.007 1.280 2.283 - 1TET H11 36 3.910 1.209 2.071 - 1TET H12 37 3.817 0.827 2.229 - 1TET H13 38 3.795 1.052 1.939 - 1TET H14 39 3.638 0.846 2.078 - 1TET H15 40 3.968 0.866 1.924 - 1TET H16 41 3.817 0.844 1.834 - 1TET H17 42 3.838 0.751 1.982 - 1TET H18 43 3.672 1.027 2.783 - 1TET H19 44 3.479 1.178 2.771 - 2TET C23 45 3.550 1.022 2.027 - 2TET O3 46 3.575 1.139 2.001 - 2TET C24 47 3.412 0.980 2.061 - 2TET C25 48 3.373 0.845 2.050 - 2TET C26 49 3.245 0.805 2.071 - 2TET C27 50 3.152 0.886 2.132 - 2TET C28 51 3.015 0.834 2.174 - 2TET C29 52 2.993 0.704 2.230 - 2TET C30 53 2.857 0.660 2.243 - 2TET C31 54 2.751 0.740 2.198 - 2TET O4 55 2.619 0.703 2.205 - 2TET C32 56 2.581 0.615 2.306 - 2TET C33 57 2.778 0.854 2.137 - 2TET C34 58 2.903 0.911 2.134 - 2TET C35 59 3.107 0.620 2.283 - 2TET C36 60 3.106 0.483 2.270 - 2TET C37 61 3.213 0.403 2.309 - 2TET C38 62 3.328 0.466 2.349 - 2TET C39 63 3.331 0.606 2.373 - 2TET C40 64 3.217 0.681 2.345 - 2TET C41 65 3.456 0.676 2.422 - 2TET N2 66 3.578 0.605 2.398 - 2TET C42 67 3.444 0.693 2.573 - 2TET C43 68 3.188 1.021 2.151 - 2TET C44 69 3.310 1.071 2.112 - 2TET H20 70 3.452 0.778 2.019 - 2TET H21 71 3.225 0.703 2.040 - 2TET H22 72 2.834 0.568 2.295 - 2TET H23 73 2.629 0.640 2.400 - 2TET H24 74 2.615 0.518 2.269 - 2TET H25 75 2.472 0.608 2.317 - 2TET H26 76 2.694 0.915 2.104 - 2TET H27 77 2.915 1.005 2.083 - 2TET H28 78 3.014 0.432 2.238 - 2TET H29 79 3.217 0.296 2.285 - 2TET H30 80 3.414 0.401 2.369 - 2TET H31 81 3.220 0.787 2.369 - 2TET H32 82 3.456 0.773 2.374 - 2TET H33 83 3.586 0.518 2.449 - 2TET H34 84 3.407 0.602 2.624 - 2TET H35 85 3.376 0.777 2.590 - 2TET H36 86 3.543 0.713 2.615 - 2TET H37 87 3.115 1.095 2.180 - 2TET H38 88 3.328 1.178 2.118 - 3TET C45 89 3.648 0.621 2.281 - 3TET O5 90 3.608 0.699 2.190 - 3TET C46 91 3.773 0.543 2.264 - 3TET C47 92 3.854 0.509 2.376 - 3TET C48 93 3.973 0.437 2.364 - 3TET C49 94 4.005 0.384 2.236 - 3TET C50 95 4.124 0.305 2.209 - 3TET C51 96 4.137 0.182 2.130 - 3TET C52 97 4.260 0.128 2.093 - 3TET C53 98 4.373 0.181 2.148 - 3TET O6 99 4.486 0.121 2.106 - 3TET C54 100 4.605 0.137 2.185 - 3TET C55 101 4.369 0.292 2.237 - 3TET C56 102 4.244 0.355 2.258 - 3TET C57 103 4.024 0.111 2.075 - 3TET C58 104 4.008 0.072 1.939 - 3TET C59 105 3.886 0.016 1.901 - 3TET C60 106 3.787 -0.018 1.999 - 3TET C61 107 3.800 0.024 2.131 - 3TET C62 108 3.919 0.088 2.158 - 3TET C63 109 3.687 0.006 2.229 - 3TET N3 110 3.703 0.104 2.337 - 3TET C64 111 3.704 -0.138 2.291 - 3TET C65 112 3.926 0.420 2.126 - 3TET C66 113 3.814 0.500 2.133 - 3TET H39 114 3.818 0.538 2.475 - 3TET H40 115 4.033 0.412 2.450 - 3TET H41 116 4.268 0.045 2.024 - 3TET H42 117 4.682 0.064 2.159 - 3TET H43 118 4.574 0.123 2.289 - 3TET H44 119 4.661 0.230 2.171 - 3TET H45 120 4.456 0.332 2.287 - 3TET H46 121 4.250 0.447 2.316 - 3TET H47 122 4.082 0.099 1.864 - 3TET H48 123 3.868 -0.004 1.796 - 3TET H49 124 3.699 -0.070 1.963 - 3TET H50 125 3.930 0.113 2.264 - 3TET H51 126 3.592 0.015 2.176 - 3TET H52 127 3.787 0.099 2.394 - 3TET H53 128 3.804 -0.137 2.336 - 3TET H54 129 3.702 -0.209 2.208 - 3TET H55 130 3.622 -0.169 2.356 - 3TET H56 131 3.944 0.390 2.022 - 3TET H57 132 3.749 0.527 2.050 - 4TET C67 133 3.594 0.166 2.398 - 4TET O7 134 3.482 0.168 2.347 - 4TET C68 135 3.623 0.238 2.521 - 4TET C69 136 3.516 0.276 2.604 - 4TET C70 137 3.540 0.354 2.716 - 4TET C71 138 3.672 0.387 2.761 - 4TET C72 139 3.690 0.445 2.894 - 4TET C73 140 3.791 0.397 2.986 - 4TET C74 141 3.798 0.461 3.112 - 4TET C75 142 3.712 0.566 3.154 - 4TET O8 143 3.724 0.616 3.287 - 4TET C76 144 3.602 0.643 3.351 - 4TET C77 145 3.614 0.610 3.060 - 4TET C78 146 3.605 0.550 2.936 - 4TET C79 147 3.884 0.281 2.970 - 4TET C80 148 4.019 0.291 3.014 - 4TET C81 149 4.105 0.183 3.019 - 4TET C82 150 4.057 0.058 2.979 - 4TET C83 151 3.931 0.047 2.925 - 4TET C84 152 3.846 0.157 2.923 - 4TET C85 153 3.898 -0.086 2.860 - 4TET N4 154 3.876 -0.053 2.716 - 4TET C86 155 3.772 -0.152 2.922 - 4TET C87 156 3.777 0.347 2.677 - 4TET C88 157 3.752 0.270 2.557 - 4TET H58 158 3.416 0.246 2.572 - 4TET H59 159 3.459 0.381 2.783 - 4TET H60 160 3.869 0.424 3.185 - 4TET H61 161 3.533 0.558 3.345 - 4TET H62 162 3.551 0.731 3.311 - 4TET H63 163 3.611 0.663 3.459 - 4TET H64 164 3.548 0.690 3.092 - 4TET H65 165 3.524 0.587 2.874 - 4TET H66 166 4.040 0.380 3.073 - 4TET H67 167 4.204 0.190 3.062 - 4TET H68 168 4.126 -0.027 2.973 - 4TET H69 169 3.747 0.152 2.878 - 4TET H70 170 3.983 -0.153 2.871 - 4TET H71 171 3.783 -0.026 2.685 - 4TET H72 172 3.774 -0.253 2.882 - 4TET H73 173 3.686 -0.096 2.882 - 4TET H74 174 3.768 -0.146 3.031 - 4TET H75 175 3.872 0.390 2.708 - 4TET H76 176 3.832 0.259 2.486 - 5CAP C89 177 3.179 1.332 2.420 - 5CAP O9 178 3.283 1.242 2.425 - 5CAP H77 179 3.204 1.420 2.479 - 5CAP H78 180 3.081 1.302 2.456 - 5CAP H79 181 3.162 1.357 2.315 - 6CAP C90 182 4.197 0.185 2.569 - 6CAP C91 183 4.216 0.031 2.584 - 6CAP C92 184 4.350 0.005 2.658 - 6CAP C93 185 4.218 -0.035 2.443 - 6CAP O10 186 4.109 -0.021 2.669 - 6CAP C94 187 3.979 -0.019 2.631 - 6CAP O11 188 3.933 0.018 2.524 - 6CAP H80 189 4.186 0.241 2.662 - 6CAP H81 190 4.109 0.202 2.507 - 6CAP H82 191 4.283 0.222 2.515 - 6CAP H83 192 4.352 0.047 2.759 - 6CAP H84 193 4.439 0.039 2.606 - 6CAP H85 194 4.347 -0.104 2.673 - 6CAP H86 195 4.194 -0.143 2.448 - 6CAP H87 196 4.146 0.012 2.376 - 6CAP H88 197 4.314 -0.031 2.391 - 4.31105 4.31105 4.31105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 279000.0 - 197 - 1TET C1 1 3.933 0.919 2.026 - 1TET O1 2 3.847 0.842 1.977 - 1TET C2 3 3.895 0.998 2.143 - 1TET C3 4 3.990 1.035 2.241 - 1TET C4 5 3.949 1.115 2.350 - 1TET C5 6 3.816 1.163 2.362 - 1TET C6 7 3.776 1.252 2.472 - 1TET C7 8 3.819 1.240 2.606 - 1TET C8 9 3.787 1.347 2.692 - 1TET C9 10 3.712 1.461 2.652 - 1TET O2 11 3.669 1.558 2.738 - 1TET C10 12 3.775 1.605 2.824 - 1TET C11 13 3.662 1.467 2.523 - 1TET C12 14 3.694 1.363 2.433 - 1TET C13 15 3.894 1.130 2.665 - 1TET C14 16 4.012 1.155 2.734 - 1TET C15 17 4.091 1.042 2.769 - 1TET C16 18 4.049 0.912 2.745 - 1TET C17 19 3.930 0.890 2.666 - 1TET C18 20 3.849 1.002 2.635 - 1TET C19 21 3.899 0.744 2.628 - 1TET N1 22 3.776 0.735 2.550 - 1TET C20 23 3.875 0.665 2.754 - 1TET C21 24 3.723 1.123 2.266 - 1TET C22 25 3.763 1.040 2.158 - 1TET H1 26 4.093 1.006 2.238 - 1TET H2 27 4.029 1.144 2.418 - 1TET H3 28 3.819 1.340 2.796 - 1TET H4 29 3.755 1.708 2.856 - 1TET H5 30 3.869 1.602 2.770 - 1TET H6 31 3.772 1.550 2.919 - 1TET H7 32 3.609 1.555 2.486 - 1TET H8 33 3.656 1.365 2.331 - 1TET H9 34 4.047 1.257 2.742 - 1TET H10 35 4.188 1.068 2.810 - 1TET H11 36 4.113 0.830 2.777 - 1TET H12 37 3.759 0.991 2.574 - 1TET H13 38 3.988 0.705 2.577 - 1TET H14 39 3.687 0.720 2.596 - 1TET H15 40 3.863 0.558 2.734 - 1TET H16 41 3.790 0.704 2.810 - 1TET H17 42 3.954 0.675 2.828 - 1TET H18 43 3.620 1.160 2.263 - 1TET H19 44 3.692 1.001 2.086 - 2TET C23 45 3.773 0.727 2.410 - 2TET O3 46 3.872 0.726 2.339 - 2TET C24 47 3.646 0.728 2.336 - 2TET C25 48 3.636 0.682 2.202 - 2TET C26 49 3.526 0.708 2.118 - 2TET C27 50 3.414 0.760 2.177 - 2TET C28 51 3.284 0.768 2.097 - 2TET C29 52 3.154 0.718 2.140 - 2TET C30 53 3.045 0.735 2.051 - 2TET C31 54 3.060 0.799 1.923 - 2TET O4 55 2.959 0.805 1.829 - 2TET C32 56 2.846 0.715 1.838 - 2TET C33 57 3.181 0.848 1.887 - 2TET C34 58 3.291 0.831 1.970 - 2TET C35 59 3.140 0.652 2.270 - 2TET C36 60 3.031 0.687 2.360 - 2TET C37 61 3.009 0.607 2.477 - 2TET C38 62 3.094 0.496 2.499 - 2TET C39 63 3.203 0.466 2.417 - 2TET C40 64 3.222 0.545 2.303 - 2TET C41 65 3.290 0.349 2.459 - 2TET N2 66 3.418 0.342 2.393 - 2TET C42 67 3.228 0.212 2.437 - 2TET C43 68 3.413 0.804 2.311 - 2TET C44 69 3.530 0.782 2.386 - 2TET H20 70 3.721 0.635 2.153 - 2TET H21 71 3.528 0.661 2.021 - 2TET H22 72 2.951 0.684 2.075 - 2TET H23 73 2.790 0.725 1.932 - 2TET H24 74 2.872 0.609 1.830 - 2TET H25 75 2.783 0.741 1.753 - 2TET H26 76 3.202 0.904 1.795 - 2TET H27 77 3.384 0.868 1.929 - 2TET H28 78 2.957 0.766 2.342 - 2TET H29 79 2.932 0.626 2.552 - 2TET H30 80 3.084 0.436 2.588 - 2TET H31 81 3.305 0.522 2.237 - 2TET H32 82 3.311 0.361 2.566 - 2TET H33 83 3.435 0.267 2.326 - 2TET H34 84 3.226 0.193 2.330 - 2TET H35 85 3.123 0.208 2.472 - 2TET H36 86 3.284 0.132 2.485 - 2TET H37 87 3.321 0.839 2.354 - 2TET H38 88 3.530 0.827 2.485 - 3TET C45 89 3.532 0.413 2.432 - 3TET O5 90 3.533 0.494 2.526 - 3TET C46 91 3.658 0.380 2.358 - 3TET C47 92 3.639 0.352 2.224 - 3TET C48 93 3.750 0.330 2.143 - 3TET C49 94 3.876 0.348 2.191 - 3TET C50 95 3.989 0.353 2.092 - 3TET C51 96 4.041 0.243 2.016 - 3TET C52 97 4.139 0.268 1.918 - 3TET C53 98 4.186 0.396 1.896 - 3TET O6 99 4.291 0.406 1.811 - 3TET C54 100 4.329 0.534 1.759 - 3TET C55 101 4.135 0.504 1.968 - 3TET C56 102 4.051 0.477 2.073 - 3TET C57 103 3.992 0.104 2.039 - 3TET C58 104 3.974 0.023 1.933 - 3TET C59 105 3.928 -0.109 1.945 - 3TET C60 106 3.900 -0.164 2.073 - 3TET C61 107 3.923 -0.082 2.181 - 3TET C62 108 3.969 0.046 2.168 - 3TET C63 109 3.912 -0.141 2.318 - 3TET N3 110 3.819 -0.066 2.401 - 3TET C64 111 4.045 -0.134 2.396 - 3TET C65 112 3.894 0.377 2.324 - 3TET C66 113 3.789 0.392 2.410 - 3TET H39 114 3.539 0.352 2.182 - 3TET H40 115 3.733 0.308 2.039 - 3TET H41 116 4.186 0.186 1.864 - 3TET H42 117 4.372 0.597 1.838 - 3TET H43 118 4.246 0.593 1.720 - 3TET H44 119 4.405 0.523 1.682 - 3TET H45 120 4.172 0.605 1.974 - 3TET H46 121 4.008 0.558 2.130 - 3TET H47 122 3.985 0.077 1.839 - 3TET H48 123 3.913 -0.173 1.857 - 3TET H49 124 3.877 -0.270 2.076 - 3TET H50 125 3.981 0.115 2.252 - 3TET H51 126 3.890 -0.248 2.306 - 3TET H52 127 3.850 0.010 2.462 - 3TET H53 128 4.122 -0.197 2.351 - 3TET H54 129 4.039 -0.163 2.501 - 3TET H55 130 4.085 -0.033 2.401 - 3TET H56 131 3.995 0.395 2.357 - 3TET H57 132 3.804 0.422 2.513 - 4TET C67 133 3.702 -0.117 2.446 - 4TET O7 134 3.659 -0.223 2.401 - 4TET C68 135 3.615 -0.038 2.539 - 4TET C69 136 3.646 0.098 2.571 - 4TET C70 137 3.569 0.157 2.669 - 4TET C71 138 3.460 0.098 2.728 - 4TET C72 139 3.383 0.166 2.827 - 4TET C73 140 3.435 0.239 2.938 - 4TET C74 141 3.348 0.309 3.027 - 4TET C75 142 3.213 0.293 3.019 - 4TET O8 143 3.127 0.324 3.119 - 4TET C76 144 3.172 0.416 3.217 - 4TET C77 145 3.157 0.228 2.910 - 4TET C78 146 3.238 0.160 2.816 - 4TET C79 147 3.587 0.249 2.967 - 4TET C80 148 3.636 0.380 2.987 - 4TET C81 149 3.771 0.398 3.014 - 4TET C82 150 3.862 0.298 3.013 - 4TET C83 151 3.818 0.164 2.986 - 4TET C84 152 3.677 0.146 2.965 - 4TET C85 153 3.919 0.054 2.946 - 4TET N4 154 3.907 0.050 2.800 - 4TET C86 155 3.900 -0.084 3.004 - 4TET C87 156 3.426 -0.031 2.687 - 4TET C88 157 3.500 -0.094 2.591 - 4TET H58 158 3.728 0.149 2.523 - 4TET H59 159 3.590 0.262 2.691 - 4TET H60 160 3.397 0.356 3.112 - 4TET H61 161 3.246 0.378 3.288 - 4TET H62 162 3.084 0.443 3.277 - 4TET H63 163 3.217 0.506 3.173 - 4TET H64 164 3.049 0.234 2.901 - 4TET H65 165 3.194 0.113 2.730 - 4TET H66 166 3.573 0.468 2.991 - 4TET H67 167 3.799 0.502 3.016 - 4TET H68 168 3.968 0.321 3.023 - 4TET H69 169 3.648 0.045 2.934 - 4TET H70 170 4.022 0.084 2.969 - 4TET H71 171 3.822 0.023 2.752 - 4TET H72 172 3.893 -0.080 3.113 - 4TET H73 173 3.982 -0.150 2.980 - 4TET H74 174 3.807 -0.126 2.961 - 4TET H75 175 3.341 -0.079 2.737 - 4TET H76 176 3.474 -0.197 2.565 - 5CAP C89 177 4.085 0.884 1.845 - 5CAP O9 178 4.064 0.926 1.985 - 5CAP H77 179 4.055 0.780 1.835 - 5CAP H78 180 4.191 0.888 1.817 - 5CAP H79 181 4.017 0.945 1.785 - 6CAP C90 182 4.224 0.224 2.547 - 6CAP C91 183 4.187 0.266 2.688 - 6CAP C92 184 4.111 0.402 2.691 - 6CAP C93 185 4.321 0.272 2.770 - 6CAP O10 186 4.107 0.177 2.762 - 6CAP C94 187 3.998 0.112 2.712 - 6CAP O11 188 3.966 0.107 2.594 - 6CAP H80 189 4.266 0.123 2.546 - 6CAP H81 190 4.307 0.288 2.514 - 6CAP H82 191 4.139 0.231 2.478 - 6CAP H83 192 4.023 0.403 2.627 - 6CAP H84 193 4.178 0.483 2.661 - 6CAP H85 194 4.071 0.415 2.792 - 6CAP H86 195 4.402 0.321 2.714 - 6CAP H87 196 4.302 0.322 2.866 - 6CAP H88 197 4.365 0.175 2.792 - 4.31507 4.31507 4.31507 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280000.0 - 197 - 1TET C1 1 3.648 1.008 2.021 - 1TET O1 2 3.534 1.030 1.987 - 1TET C2 3 3.690 1.063 2.153 - 1TET C3 4 3.825 1.083 2.178 - 1TET C4 5 3.861 1.154 2.292 - 1TET C5 6 3.769 1.198 2.387 - 1TET C6 7 3.811 1.281 2.506 - 1TET C7 8 3.920 1.246 2.593 - 1TET C8 9 3.955 1.333 2.703 - 1TET C9 10 3.880 1.448 2.729 - 1TET O2 11 3.912 1.523 2.838 - 1TET C10 12 3.818 1.631 2.873 - 1TET C11 13 3.777 1.482 2.637 - 1TET C12 14 3.747 1.403 2.526 - 1TET C13 15 3.997 1.119 2.574 - 1TET C14 16 4.131 1.124 2.545 - 1TET C15 17 4.206 1.008 2.527 - 1TET C16 18 4.142 0.880 2.539 - 1TET C17 19 4.004 0.869 2.555 - 1TET C18 20 3.931 0.993 2.574 - 1TET C19 21 3.934 0.733 2.555 - 1TET N1 22 3.799 0.745 2.501 - 1TET C20 23 3.925 0.683 2.701 - 1TET C21 24 3.634 1.170 2.365 - 1TET C22 25 3.596 1.101 2.248 - 1TET H1 26 3.901 1.035 2.116 - 1TET H2 27 3.962 1.179 2.320 - 1TET H3 28 4.035 1.303 2.770 - 1TET H4 29 3.856 1.678 2.965 - 1TET H5 30 3.720 1.586 2.892 - 1TET H6 31 3.806 1.706 2.796 - 1TET H7 32 3.722 1.575 2.648 - 1TET H8 33 3.657 1.425 2.468 - 1TET H9 34 4.187 1.216 2.533 - 1TET H10 35 4.313 1.015 2.511 - 1TET H11 36 4.203 0.790 2.539 - 1TET H12 37 3.825 0.999 2.594 - 1TET H13 38 3.999 0.668 2.498 - 1TET H14 39 3.719 0.717 2.557 - 1TET H15 40 3.867 0.752 2.763 - 1TET H16 41 4.023 0.686 2.749 - 1TET H17 42 3.888 0.580 2.702 - 1TET H18 43 3.555 1.188 2.436 - 1TET H19 44 3.493 1.073 2.228 - 2TET C23 45 3.774 0.736 2.369 - 2TET O3 46 3.866 0.737 2.293 - 2TET C24 47 3.636 0.742 2.313 - 2TET C25 48 3.614 0.700 2.178 - 2TET C26 49 3.489 0.702 2.121 - 2TET C27 50 3.383 0.757 2.189 - 2TET C28 51 3.250 0.759 2.122 - 2TET C29 52 3.131 0.703 2.183 - 2TET C30 53 3.007 0.718 2.121 - 2TET C31 54 2.995 0.771 1.991 - 2TET O4 55 2.870 0.772 1.936 - 2TET C32 56 2.832 0.897 1.870 - 2TET C33 57 3.109 0.834 1.935 - 2TET C34 58 3.239 0.814 1.993 - 2TET C35 59 3.139 0.646 2.316 - 2TET C36 60 3.066 0.700 2.425 - 2TET C37 61 3.083 0.643 2.552 - 2TET C38 62 3.162 0.530 2.575 - 2TET C39 63 3.228 0.469 2.468 - 2TET C40 64 3.217 0.526 2.339 - 2TET C41 65 3.315 0.348 2.499 - 2TET N2 66 3.431 0.332 2.416 - 2TET C42 67 3.233 0.216 2.505 - 2TET C43 68 3.404 0.801 2.322 - 2TET C44 69 3.526 0.790 2.388 - 2TET H20 70 3.700 0.674 2.116 - 2TET H21 71 3.472 0.674 2.017 - 2TET H22 72 2.911 0.685 2.158 - 2TET H23 73 2.866 0.902 1.766 - 2TET H24 74 2.870 0.982 1.927 - 2TET H25 75 2.723 0.907 1.863 - 2TET H26 76 3.107 0.880 1.836 - 2TET H27 77 3.325 0.850 1.939 - 2TET H28 78 3.007 0.791 2.415 - 2TET H29 79 3.028 0.694 2.631 - 2TET H30 80 3.170 0.486 2.675 - 2TET H31 81 3.271 0.483 2.255 - 2TET H32 82 3.345 0.366 2.602 - 2TET H33 83 3.421 0.276 2.332 - 2TET H34 84 3.295 0.127 2.498 - 2TET H35 85 3.164 0.217 2.419 - 2TET H36 86 3.173 0.210 2.596 - 2TET H37 87 3.325 0.850 2.377 - 2TET H38 88 3.546 0.829 2.487 - 3TET C45 89 3.558 0.392 2.436 - 3TET O5 90 3.573 0.457 2.543 - 3TET C46 91 3.666 0.378 2.343 - 3TET C47 92 3.649 0.337 2.205 - 3TET C48 93 3.755 0.337 2.116 - 3TET C49 94 3.882 0.368 2.168 - 3TET C50 95 3.998 0.367 2.077 - 3TET C51 96 4.038 0.248 2.007 - 3TET C52 97 4.149 0.256 1.920 - 3TET C53 98 4.224 0.377 1.912 - 3TET O6 99 4.340 0.390 1.835 - 3TET C54 100 4.353 0.289 1.728 - 3TET C55 101 4.184 0.487 1.983 - 3TET C56 102 4.065 0.489 2.063 - 3TET C57 103 3.975 0.119 2.021 - 3TET C58 104 3.947 0.039 1.909 - 3TET C59 105 3.891 -0.092 1.921 - 3TET C60 106 3.873 -0.145 2.052 - 3TET C61 107 3.911 -0.068 2.163 - 3TET C62 108 3.951 0.068 2.148 - 3TET C63 109 3.897 -0.145 2.299 - 3TET N3 110 3.817 -0.063 2.385 - 3TET C64 111 4.038 -0.163 2.362 - 3TET C65 112 3.901 0.406 2.301 - 3TET C66 113 3.794 0.415 2.393 - 3TET H39 114 3.547 0.320 2.174 - 3TET H40 115 3.739 0.317 2.011 - 3TET H41 116 4.184 0.169 1.864 - 3TET H42 117 4.405 0.199 1.763 - 3TET H43 118 4.423 0.334 1.657 - 3TET H44 119 4.260 0.270 1.675 - 3TET H45 120 4.231 0.584 1.972 - 3TET H46 121 4.032 0.578 2.115 - 3TET H47 122 3.968 0.085 1.812 - 3TET H48 123 3.868 -0.141 1.828 - 3TET H49 124 3.828 -0.242 2.064 - 3TET H50 125 3.977 0.122 2.239 - 3TET H51 126 3.852 -0.244 2.280 - 3TET H52 127 3.870 0.005 2.439 - 3TET H53 128 4.025 -0.207 2.462 - 3TET H54 129 4.097 -0.072 2.376 - 3TET H55 130 4.101 -0.231 2.304 - 3TET H56 131 4.001 0.438 2.325 - 3TET H57 132 3.807 0.448 2.495 - 4TET C67 133 3.685 -0.086 2.427 - 4TET O7 134 3.630 -0.190 2.384 - 4TET C68 135 3.627 -0.018 2.545 - 4TET C69 136 3.660 0.112 2.575 - 4TET C70 137 3.606 0.169 2.690 - 4TET C71 138 3.502 0.105 2.769 - 4TET C72 139 3.437 0.182 2.882 - 4TET C73 140 3.501 0.261 2.981 - 4TET C74 141 3.417 0.336 3.073 - 4TET C75 142 3.280 0.321 3.080 - 4TET O8 143 3.218 0.409 3.165 - 4TET C76 144 3.072 0.417 3.157 - 4TET C77 145 3.221 0.233 2.987 - 4TET C78 146 3.295 0.174 2.886 - 4TET C79 147 3.650 0.271 2.990 - 4TET C80 148 3.723 0.385 3.024 - 4TET C81 149 3.860 0.390 3.027 - 4TET C82 150 3.935 0.274 2.994 - 4TET C83 151 3.870 0.149 2.976 - 4TET C84 152 3.728 0.151 2.977 - 4TET C85 153 3.953 0.026 2.945 - 4TET N4 154 3.951 -0.015 2.804 - 4TET C86 155 3.922 -0.094 3.043 - 4TET C87 156 3.466 -0.029 2.736 - 4TET C88 157 3.532 -0.087 2.629 - 4TET H58 158 3.735 0.168 2.522 - 4TET H59 159 3.624 0.272 2.717 - 4TET H60 160 3.468 0.397 3.146 - 4TET H61 161 3.045 0.488 3.235 - 4TET H62 162 3.036 0.314 3.172 - 4TET H63 163 3.042 0.459 3.060 - 4TET H64 164 3.115 0.210 2.982 - 4TET H65 165 3.242 0.106 2.820 - 4TET H66 166 3.668 0.479 3.024 - 4TET H67 167 3.913 0.484 3.039 - 4TET H68 168 4.043 0.282 2.986 - 4TET H69 169 3.677 0.055 2.972 - 4TET H70 170 4.054 0.062 2.964 - 4TET H71 171 3.860 -0.039 2.766 - 4TET H72 172 3.955 -0.065 3.143 - 4TET H73 173 3.966 -0.189 3.011 - 4TET H74 174 3.815 -0.113 3.046 - 4TET H75 175 3.385 -0.080 2.786 - 4TET H76 176 3.511 -0.193 2.616 - 5CAP C89 177 3.706 0.888 1.829 - 5CAP O9 178 3.743 0.964 1.942 - 5CAP H77 179 3.631 0.934 1.763 - 5CAP H78 180 3.661 0.793 1.862 - 5CAP H79 181 3.795 0.862 1.772 - 6CAP C90 182 4.251 0.164 2.540 - 6CAP C91 183 4.197 0.218 2.672 - 6CAP C92 184 4.089 0.327 2.639 - 6CAP C93 185 4.301 0.288 2.750 - 6CAP O10 186 4.147 0.109 2.756 - 6CAP C94 187 4.037 0.044 2.712 - 6CAP O11 188 3.989 0.035 2.600 - 6CAP H80 189 4.290 0.062 2.550 - 6CAP H81 190 4.329 0.228 2.497 - 6CAP H82 191 4.173 0.152 2.464 - 6CAP H83 192 4.036 0.357 2.729 - 6CAP H84 193 4.013 0.294 2.568 - 6CAP H85 194 4.131 0.417 2.593 - 6CAP H86 195 4.265 0.307 2.851 - 6CAP H87 196 4.393 0.227 2.753 - 6CAP H88 197 4.332 0.383 2.704 - 4.33861 4.33861 4.33861 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282400.0 - 197 - 1TET C1 1 3.484 1.089 2.233 - 1TET O1 2 3.362 1.080 2.262 - 1TET C2 3 3.580 1.110 2.346 - 1TET C3 4 3.714 1.138 2.336 - 1TET C4 5 3.800 1.153 2.440 - 1TET C5 6 3.752 1.156 2.574 - 1TET C6 7 3.842 1.186 2.690 - 1TET C7 8 3.970 1.140 2.695 - 1TET C8 9 4.049 1.175 2.806 - 1TET C9 10 3.992 1.244 2.918 - 1TET O2 11 4.086 1.267 3.017 - 1TET C10 12 4.041 1.326 3.140 - 1TET C11 13 3.855 1.270 2.921 - 1TET C12 14 3.784 1.245 2.803 - 1TET C13 15 4.032 1.039 2.607 - 1TET C14 16 4.161 1.060 2.554 - 1TET C15 17 4.223 0.967 2.467 - 1TET C16 18 4.158 0.847 2.438 - 1TET C17 19 4.034 0.822 2.502 - 1TET C18 20 3.970 0.921 2.577 - 1TET C19 21 3.964 0.688 2.477 - 1TET N1 22 3.840 0.722 2.421 - 1TET C20 23 3.948 0.612 2.608 - 1TET C21 24 3.613 1.126 2.595 - 1TET C22 25 3.528 1.105 2.481 - 1TET H1 26 3.767 1.155 2.241 - 1TET H2 27 3.907 1.171 2.421 - 1TET H3 28 4.153 1.141 2.814 - 1TET H4 29 4.135 1.329 3.198 - 1TET H5 30 3.963 1.263 3.184 - 1TET H6 31 4.002 1.428 3.137 - 1TET H7 32 3.802 1.329 2.996 - 1TET H8 33 3.679 1.271 2.799 - 1TET H9 34 4.210 1.157 2.560 - 1TET H10 35 4.319 0.989 2.422 - 1TET H11 36 4.201 0.774 2.371 - 1TET H12 37 3.871 0.907 2.620 - 1TET H13 38 4.018 0.620 2.412 - 1TET H14 39 3.764 0.724 2.488 - 1TET H15 40 4.043 0.568 2.640 - 1TET H16 41 3.881 0.528 2.592 - 1TET H17 42 3.909 0.679 2.685 - 1TET H18 43 3.568 1.119 2.693 - 1TET H19 44 3.422 1.082 2.496 - 2TET C23 45 3.816 0.712 2.283 - 2TET O3 46 3.906 0.688 2.204 - 2TET C24 47 3.681 0.709 2.231 - 2TET C25 48 3.651 0.652 2.104 - 2TET C26 49 3.518 0.654 2.044 - 2TET C27 50 3.416 0.712 2.113 - 2TET C28 51 3.284 0.733 2.059 - 2TET C29 52 3.161 0.706 2.129 - 2TET C30 53 3.040 0.720 2.055 - 2TET C31 54 3.036 0.769 1.925 - 2TET O4 55 2.913 0.787 1.871 - 2TET C32 56 2.908 0.799 1.727 - 2TET C33 57 3.155 0.793 1.860 - 2TET C34 58 3.275 0.772 1.922 - 2TET C35 59 3.149 0.654 2.264 - 2TET C36 60 3.060 0.715 2.360 - 2TET C37 61 3.056 0.671 2.490 - 2TET C38 62 3.119 0.554 2.531 - 2TET C39 63 3.205 0.489 2.437 - 2TET C40 64 3.216 0.537 2.309 - 2TET C41 65 3.288 0.374 2.486 - 2TET N2 66 3.398 0.338 2.394 - 2TET C42 67 3.203 0.244 2.480 - 2TET C43 68 3.442 0.764 2.243 - 2TET C44 69 3.575 0.768 2.296 - 2TET H20 70 3.734 0.602 2.053 - 2TET H21 71 3.506 0.608 1.946 - 2TET H22 72 2.946 0.692 2.102 - 2TET H23 73 2.947 0.896 1.693 - 2TET H24 74 2.804 0.792 1.697 - 2TET H25 75 2.969 0.719 1.685 - 2TET H26 76 3.152 0.829 1.758 - 2TET H27 77 3.370 0.781 1.873 - 2TET H28 78 3.000 0.803 2.341 - 2TET H29 79 2.991 0.726 2.557 - 2TET H30 80 3.104 0.520 2.633 - 2TET H31 81 3.284 0.486 2.242 - 2TET H32 82 3.316 0.393 2.590 - 2TET H33 83 3.386 0.278 2.313 - 2TET H34 84 3.182 0.222 2.375 - 2TET H35 85 3.106 0.253 2.530 - 2TET H36 86 3.258 0.156 2.516 - 2TET H37 87 3.359 0.804 2.300 - 2TET H38 88 3.590 0.807 2.397 - 3TET C45 89 3.520 0.391 2.402 - 3TET O5 90 3.553 0.462 2.496 - 3TET C46 91 3.624 0.360 2.300 - 3TET C47 92 3.581 0.310 2.173 - 3TET C48 93 3.670 0.288 2.070 - 3TET C49 94 3.804 0.323 2.091 - 3TET C50 95 3.906 0.300 1.984 - 3TET C51 96 3.935 0.170 1.933 - 3TET C52 97 4.028 0.159 1.830 - 3TET C53 98 4.097 0.278 1.780 - 3TET O6 99 4.196 0.275 1.683 - 3TET C54 100 4.198 0.163 1.588 - 3TET C55 101 4.068 0.399 1.836 - 3TET C56 102 3.974 0.414 1.938 - 3TET C57 103 3.880 0.049 1.994 - 3TET C58 104 3.820 -0.050 1.915 - 3TET C59 105 3.775 -0.168 1.973 - 3TET C60 106 3.797 -0.191 2.115 - 3TET C61 107 3.852 -0.090 2.200 - 3TET C62 108 3.893 0.032 2.136 - 3TET C63 109 3.871 -0.116 2.350 - 3TET N3 110 3.800 -0.024 2.429 - 3TET C64 111 4.018 -0.111 2.380 - 3TET C65 112 3.848 0.363 2.217 - 3TET C66 113 3.761 0.384 2.317 - 3TET H39 114 3.478 0.283 2.152 - 3TET H40 115 3.639 0.242 1.977 - 3TET H41 116 4.055 0.062 1.791 - 3TET H42 117 4.102 0.115 1.571 - 3TET H43 118 4.267 0.083 1.616 - 3TET H44 119 4.228 0.209 1.494 - 3TET H45 120 4.123 0.490 1.811 - 3TET H46 121 3.973 0.510 1.987 - 3TET H47 122 3.808 -0.044 1.808 - 3TET H48 123 3.716 -0.242 1.920 - 3TET H49 124 3.751 -0.281 2.156 - 3TET H50 125 3.946 0.103 2.199 - 3TET H51 126 3.841 -0.219 2.369 - 3TET H52 127 3.842 0.068 2.444 - 3TET H53 128 4.059 -0.014 2.349 - 3TET H54 129 4.057 -0.185 2.308 - 3TET H55 130 4.047 -0.152 2.478 - 3TET H56 131 3.953 0.384 2.227 - 3TET H57 132 3.798 0.422 2.412 - 4TET C67 133 3.679 -0.047 2.493 - 4TET O7 134 3.628 -0.161 2.473 - 4TET C68 135 3.618 0.040 2.592 - 4TET C69 136 3.652 0.178 2.604 - 4TET C70 137 3.593 0.255 2.707 - 4TET C71 138 3.510 0.204 2.799 - 4TET C72 139 3.455 0.286 2.916 - 4TET C73 140 3.526 0.372 3.001 - 4TET C74 141 3.454 0.444 3.099 - 4TET C75 142 3.312 0.432 3.110 - 4TET O8 143 3.241 0.495 3.208 - 4TET C76 144 3.290 0.625 3.247 - 4TET C77 145 3.241 0.350 3.024 - 4TET C78 146 3.316 0.284 2.930 - 4TET C79 147 3.673 0.388 2.997 - 4TET C80 148 3.729 0.513 3.001 - 4TET C81 149 3.864 0.534 2.987 - 4TET C82 150 3.952 0.427 2.961 - 4TET C83 151 3.896 0.298 2.953 - 4TET C84 152 3.757 0.282 2.974 - 4TET C85 153 3.994 0.186 2.917 - 4TET N4 154 3.962 0.141 2.784 - 4TET C86 155 4.003 0.064 3.014 - 4TET C87 156 3.475 0.066 2.787 - 4TET C88 157 3.531 -0.014 2.687 - 4TET H58 158 3.721 0.220 2.533 - 4TET H59 159 3.624 0.358 2.710 - 4TET H60 160 3.510 0.501 3.172 - 4TET H61 161 3.209 0.682 3.292 - 4TET H62 162 3.325 0.684 3.161 - 4TET H63 163 3.374 0.610 3.315 - 4TET H64 164 3.133 0.343 3.027 - 4TET H65 165 3.254 0.236 2.854 - 4TET H66 166 3.660 0.595 3.017 - 4TET H67 167 3.902 0.636 2.995 - 4TET H68 168 4.055 0.456 2.939 - 4TET H69 169 3.709 0.186 2.960 - 4TET H70 170 4.097 0.222 2.924 - 4TET H71 171 3.863 0.134 2.762 - 4TET H72 172 4.036 0.106 3.109 - 4TET H73 173 4.083 -0.004 2.979 - 4TET H74 174 3.907 0.014 3.027 - 4TET H75 175 3.411 0.015 2.858 - 4TET H76 176 3.500 -0.118 2.688 - 5CAP C89 177 3.446 1.080 2.004 - 5CAP O9 178 3.534 1.059 2.110 - 5CAP H77 179 3.476 1.032 1.910 - 5CAP H78 180 3.449 1.189 1.989 - 5CAP H79 181 3.346 1.045 2.028 - 6CAP C90 182 4.267 0.102 2.509 - 6CAP C91 183 4.249 0.240 2.588 - 6CAP C92 184 4.209 0.354 2.491 - 6CAP C93 185 4.387 0.276 2.652 - 6CAP O10 186 4.159 0.227 2.697 - 6CAP C94 187 4.034 0.177 2.671 - 6CAP O11 188 3.980 0.167 2.562 - 6CAP H80 189 4.178 0.038 2.509 - 6CAP H81 190 4.344 0.037 2.550 - 6CAP H82 191 4.286 0.125 2.404 - 6CAP H83 192 4.286 0.381 2.418 - 6CAP H84 193 4.178 0.447 2.540 - 6CAP H85 194 4.120 0.321 2.437 - 6CAP H86 195 4.386 0.382 2.673 - 6CAP H87 196 4.389 0.223 2.749 - 6CAP H88 197 4.478 0.251 2.598 - 4.32480 4.32480 4.32480 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 287200.0 - 197 - 1TET C1 1 3.735 0.973 2.988 - 1TET O1 2 3.829 0.933 3.049 - 1TET C2 3 3.758 1.053 2.865 - 1TET C3 4 3.651 1.113 2.798 - 1TET C4 5 3.662 1.193 2.684 - 1TET C5 6 3.794 1.204 2.625 - 1TET C6 7 3.816 1.280 2.503 - 1TET C7 8 3.899 1.241 2.394 - 1TET C8 9 3.925 1.334 2.295 - 1TET C9 10 3.861 1.458 2.286 - 1TET O2 11 3.878 1.549 2.185 - 1TET C10 12 3.968 1.509 2.077 - 1TET C11 13 3.773 1.494 2.391 - 1TET C12 14 3.760 1.410 2.500 - 1TET C13 15 3.973 1.113 2.385 - 1TET C14 16 4.112 1.121 2.360 - 1TET C15 17 4.192 1.004 2.362 - 1TET C16 18 4.134 0.882 2.397 - 1TET C17 19 3.991 0.876 2.411 - 1TET C18 20 3.914 0.992 2.403 - 1TET C19 21 3.933 0.738 2.447 - 1TET N1 22 3.799 0.731 2.397 - 1TET C20 23 3.947 0.719 2.597 - 1TET C21 24 3.899 1.140 2.687 - 1TET C22 25 3.887 1.064 2.801 - 1TET H1 26 3.552 1.091 2.838 - 1TET H2 27 3.575 1.242 2.643 - 1TET H3 28 3.980 1.295 2.210 - 1TET H4 29 3.998 1.595 2.016 - 1TET H5 30 3.914 1.440 2.013 - 1TET H6 31 4.057 1.463 2.120 - 1TET H7 32 3.721 1.590 2.389 - 1TET H8 33 3.700 1.446 2.582 - 1TET H9 34 4.156 1.219 2.341 - 1TET H10 35 4.301 1.009 2.351 - 1TET H11 36 4.193 0.791 2.398 - 1TET H12 37 3.805 0.982 2.403 - 1TET H13 38 3.990 0.660 2.396 - 1TET H14 39 3.722 0.729 2.465 - 1TET H15 40 3.892 0.801 2.644 - 1TET H16 41 4.049 0.714 2.638 - 1TET H17 42 3.895 0.630 2.632 - 1TET H18 43 3.997 1.147 2.642 - 1TET H19 44 3.969 1.015 2.854 - 2TET C23 45 3.765 0.712 2.264 - 2TET O3 46 3.859 0.703 2.178 - 2TET C24 47 3.622 0.714 2.226 - 2TET C25 48 3.519 0.772 2.300 - 2TET C26 49 3.391 0.779 2.249 - 2TET C27 50 3.351 0.708 2.134 - 2TET C28 51 3.211 0.699 2.097 - 2TET C29 52 3.104 0.657 2.181 - 2TET C30 53 2.971 0.654 2.125 - 2TET C31 54 2.947 0.692 1.992 - 2TET O4 55 2.819 0.682 1.947 - 2TET C32 56 2.787 0.723 1.811 - 2TET C33 57 3.056 0.728 1.910 - 2TET C34 58 3.184 0.734 1.964 - 2TET C35 59 3.135 0.619 2.323 - 2TET C36 60 3.075 0.695 2.425 - 2TET C37 61 3.104 0.669 2.560 - 2TET C38 62 3.189 0.557 2.590 - 2TET C39 63 3.246 0.489 2.489 - 2TET C40 64 3.223 0.519 2.356 - 2TET C41 65 3.342 0.377 2.526 - 2TET N2 66 3.445 0.350 2.425 - 2TET C42 67 3.263 0.245 2.539 - 2TET C43 68 3.452 0.642 2.060 - 2TET C44 69 3.584 0.650 2.102 - 2TET H20 70 3.541 0.821 2.394 - 2TET H21 71 3.318 0.829 2.312 - 2TET H22 72 2.892 0.615 2.190 - 2TET H23 73 2.826 0.658 1.731 - 2TET H24 74 2.825 0.821 1.780 - 2TET H25 75 2.678 0.728 1.806 - 2TET H26 76 3.045 0.755 1.806 - 2TET H27 77 3.261 0.766 1.894 - 2TET H28 78 2.994 0.766 2.404 - 2TET H29 79 3.055 0.724 2.640 - 2TET H30 80 3.201 0.532 2.694 - 2TET H31 81 3.269 0.464 2.274 - 2TET H32 82 3.386 0.401 2.623 - 2TET H33 83 3.430 0.265 2.369 - 2TET H34 84 3.178 0.259 2.608 - 2TET H35 85 3.320 0.163 2.581 - 2TET H36 86 3.228 0.210 2.441 - 2TET H37 87 3.439 0.584 1.970 - 2TET H38 88 3.660 0.606 2.038 - 3TET C45 89 3.565 0.413 2.408 - 3TET O5 90 3.593 0.497 2.489 - 3TET C46 91 3.653 0.372 2.299 - 3TET C47 92 3.608 0.290 2.197 - 3TET C48 93 3.702 0.248 2.103 - 3TET C49 94 3.836 0.286 2.097 - 3TET C50 95 3.928 0.263 1.980 - 3TET C51 96 3.966 0.131 1.931 - 3TET C52 97 4.041 0.117 1.811 - 3TET C53 98 4.083 0.227 1.743 - 3TET O6 99 4.145 0.200 1.621 - 3TET C54 100 4.215 0.303 1.554 - 3TET C55 101 4.069 0.354 1.797 - 3TET C56 102 3.992 0.376 1.916 - 3TET C57 103 3.912 0.015 2.002 - 3TET C58 104 3.838 -0.077 1.927 - 3TET C59 105 3.775 -0.185 1.984 - 3TET C60 106 3.787 -0.213 2.122 - 3TET C61 107 3.863 -0.121 2.203 - 3TET C62 108 3.922 -0.015 2.140 - 3TET C63 109 3.889 -0.158 2.353 - 3TET N3 110 3.816 -0.057 2.429 - 3TET C64 111 4.036 -0.154 2.384 - 3TET C65 112 3.880 0.365 2.204 - 3TET C66 113 3.793 0.397 2.309 - 3TET H39 114 3.502 0.269 2.186 - 3TET H40 115 3.663 0.191 2.019 - 3TET H41 116 4.063 0.018 1.773 - 3TET H42 117 4.268 0.367 1.625 - 3TET H43 118 4.144 0.358 1.492 - 3TET H44 119 4.299 0.262 1.496 - 3TET H45 120 4.105 0.447 1.753 - 3TET H46 121 3.979 0.473 1.962 - 3TET H47 122 3.824 -0.070 1.819 - 3TET H48 123 3.720 -0.256 1.923 - 3TET H49 124 3.746 -0.305 2.163 - 3TET H50 125 3.988 0.055 2.191 - 3TET H51 126 3.848 -0.258 2.372 - 3TET H52 127 3.873 0.016 2.471 - 3TET H53 128 4.046 -0.165 2.493 - 3TET H54 129 4.090 -0.064 2.353 - 3TET H55 130 4.085 -0.236 2.334 - 3TET H56 131 3.985 0.392 2.210 - 3TET H57 132 3.826 0.459 2.392 - 4TET C67 133 3.687 -0.076 2.476 - 4TET O7 134 3.635 -0.192 2.453 - 4TET C68 135 3.626 0.018 2.575 - 4TET C69 136 3.543 -0.027 2.677 - 4TET C70 137 3.497 0.058 2.779 - 4TET C71 138 3.529 0.197 2.772 - 4TET C72 139 3.474 0.290 2.870 - 4TET C73 140 3.551 0.380 2.944 - 4TET C74 141 3.492 0.453 3.053 - 4TET C75 142 3.356 0.439 3.084 - 4TET O8 143 3.307 0.505 3.191 - 4TET C76 144 3.174 0.478 3.245 - 4TET C77 145 3.278 0.355 3.009 - 4TET C78 146 3.339 0.278 2.912 - 4TET C79 147 3.694 0.396 2.926 - 4TET C80 148 3.751 0.524 2.905 - 4TET C81 149 3.887 0.540 2.892 - 4TET C82 150 3.971 0.431 2.901 - 4TET C83 151 3.922 0.302 2.918 - 4TET C84 152 3.781 0.288 2.944 - 4TET C85 153 4.011 0.184 2.925 - 4TET N4 154 3.975 0.113 2.806 - 4TET C86 155 3.981 0.094 3.044 - 4TET C87 156 3.615 0.242 2.678 - 4TET C88 157 3.664 0.154 2.582 - 4TET H58 158 3.512 -0.131 2.684 - 4TET H59 159 3.436 0.013 2.857 - 4TET H60 160 3.545 0.524 3.116 - 4TET H61 161 3.091 0.493 3.175 - 4TET H62 162 3.153 0.557 3.318 - 4TET H63 163 3.174 0.383 3.300 - 4TET H64 164 3.173 0.334 3.027 - 4TET H65 165 3.277 0.220 2.845 - 4TET H66 166 3.688 0.611 2.893 - 4TET H67 167 3.928 0.640 2.877 - 4TET H68 168 4.078 0.451 2.907 - 4TET H69 169 3.734 0.191 2.963 - 4TET H70 170 4.115 0.216 2.938 - 4TET H71 171 3.877 0.093 2.788 - 4TET H72 172 4.053 0.011 3.042 - 4TET H73 173 3.882 0.047 3.048 - 4TET H74 174 3.997 0.148 3.138 - 4TET H75 175 3.629 0.348 2.671 - 4TET H76 176 3.726 0.196 2.504 - 5CAP C89 177 3.590 0.840 3.121 - 5CAP O9 178 3.610 0.951 3.031 - 5CAP H77 179 3.649 0.760 3.073 - 5CAP H78 180 3.486 0.806 3.124 - 5CAP H79 181 3.620 0.867 3.223 - 6CAP C90 182 4.121 0.318 2.487 - 6CAP C91 183 4.220 0.242 2.574 - 6CAP C92 184 4.339 0.324 2.619 - 6CAP C93 185 4.280 0.117 2.507 - 6CAP O10 186 4.170 0.199 2.696 - 6CAP C94 187 4.046 0.138 2.693 - 6CAP O11 188 3.983 0.102 2.599 - 6CAP H80 189 4.075 0.247 2.419 - 6CAP H81 190 4.174 0.387 2.420 - 6CAP H82 191 4.044 0.369 2.545 - 6CAP H83 192 4.394 0.358 2.531 - 6CAP H84 193 4.402 0.270 2.689 - 6CAP H85 194 4.313 0.415 2.675 - 6CAP H86 195 4.212 0.033 2.491 - 6CAP H87 196 4.326 0.142 2.411 - 6CAP H88 197 4.361 0.075 2.567 - 4.31910 4.31910 4.31910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 287600.0 - 197 - 1TET C1 1 3.901 0.897 3.017 - 1TET O1 2 4.015 0.862 3.048 - 1TET C2 3 3.893 0.995 2.906 - 1TET C3 4 3.772 1.048 2.861 - 1TET C4 5 3.777 1.130 2.747 - 1TET C5 6 3.890 1.169 2.678 - 1TET C6 7 3.892 1.263 2.571 - 1TET C7 8 3.944 1.226 2.446 - 1TET C8 9 3.944 1.319 2.343 - 1TET C9 10 3.893 1.443 2.371 - 1TET O2 11 3.901 1.535 2.263 - 1TET C10 12 3.774 1.552 2.200 - 1TET C11 13 3.837 1.481 2.491 - 1TET C12 14 3.834 1.389 2.594 - 1TET C13 15 3.995 1.096 2.404 - 1TET C14 16 4.124 1.080 2.343 - 1TET C15 17 4.167 0.951 2.304 - 1TET C16 18 4.088 0.844 2.318 - 1TET C17 19 3.959 0.858 2.373 - 1TET C18 20 3.912 0.984 2.421 - 1TET C19 21 3.876 0.729 2.406 - 1TET N1 22 3.744 0.734 2.348 - 1TET C20 23 3.867 0.705 2.556 - 1TET C21 24 4.011 1.112 2.720 - 1TET C22 25 4.008 1.029 2.831 - 1TET H1 26 3.678 1.026 2.912 - 1TET H2 27 3.689 1.180 2.710 - 1TET H3 28 3.979 1.291 2.245 - 1TET H4 29 3.700 1.501 2.261 - 1TET H5 30 3.771 1.503 2.103 - 1TET H6 31 3.742 1.656 2.189 - 1TET H7 32 3.805 1.583 2.512 - 1TET H8 33 3.797 1.418 2.692 - 1TET H9 34 4.191 1.166 2.338 - 1TET H10 35 4.265 0.935 2.260 - 1TET H11 36 4.121 0.745 2.289 - 1TET H12 37 3.818 0.998 2.473 - 1TET H13 38 3.932 0.649 2.358 - 1TET H14 39 3.666 0.700 2.405 - 1TET H15 40 3.966 0.712 2.600 - 1TET H16 41 3.815 0.611 2.578 - 1TET H17 42 3.803 0.786 2.595 - 1TET H18 43 4.100 1.139 2.666 - 1TET H19 44 4.106 0.997 2.863 - 2TET C23 45 3.720 0.723 2.214 - 2TET O3 46 3.810 0.714 2.136 - 2TET C24 47 3.585 0.709 2.172 - 2TET C25 48 3.477 0.771 2.244 - 2TET C26 49 3.346 0.767 2.188 - 2TET C27 50 3.315 0.704 2.063 - 2TET C28 51 3.178 0.685 2.012 - 2TET C29 52 3.072 0.628 2.085 - 2TET C30 53 2.946 0.618 2.021 - 2TET C31 54 2.913 0.670 1.895 - 2TET O4 55 2.796 0.661 1.829 - 2TET C32 56 2.690 0.575 1.870 - 2TET C33 57 3.024 0.717 1.825 - 2TET C34 58 3.149 0.730 1.876 - 2TET C35 59 3.070 0.584 2.221 - 2TET C36 60 2.974 0.626 2.310 - 2TET C37 61 2.970 0.590 2.448 - 2TET C38 62 3.072 0.506 2.495 - 2TET C39 63 3.169 0.455 2.410 - 2TET C40 64 3.167 0.497 2.272 - 2TET C41 65 3.282 0.360 2.470 - 2TET N2 66 3.389 0.345 2.367 - 2TET C42 67 3.228 0.224 2.488 - 2TET C43 68 3.422 0.641 2.000 - 2TET C44 69 3.552 0.652 2.045 - 2TET H20 70 3.501 0.821 2.338 - 2TET H21 71 3.262 0.810 2.242 - 2TET H22 72 2.867 0.572 2.078 - 2TET H23 73 2.630 0.626 1.946 - 2TET H24 74 2.727 0.482 1.914 - 2TET H25 75 2.631 0.558 1.780 - 2TET H26 76 3.019 0.754 1.724 - 2TET H27 77 3.235 0.759 1.817 - 2TET H28 78 2.893 0.694 2.285 - 2TET H29 79 2.894 0.629 2.514 - 2TET H30 80 3.090 0.483 2.600 - 2TET H31 81 3.240 0.456 2.204 - 2TET H32 82 3.315 0.407 2.562 - 2TET H33 83 3.382 0.254 2.325 - 2TET H34 84 3.147 0.229 2.560 - 2TET H35 85 3.301 0.155 2.530 - 2TET H36 86 3.188 0.187 2.393 - 2TET H37 87 3.400 0.585 1.910 - 2TET H38 88 3.625 0.611 1.976 - 3TET C45 89 3.505 0.419 2.357 - 3TET O5 90 3.522 0.510 2.438 - 3TET C46 91 3.616 0.374 2.272 - 3TET C47 92 3.597 0.307 2.144 - 3TET C48 93 3.712 0.273 2.067 - 3TET C49 94 3.845 0.300 2.109 - 3TET C50 95 3.964 0.266 2.028 - 3TET C51 96 3.987 0.137 1.990 - 3TET C52 97 4.098 0.099 1.909 - 3TET C53 98 4.188 0.199 1.873 - 3TET O6 99 4.300 0.149 1.810 - 3TET C54 100 4.363 0.225 1.706 - 3TET C55 101 4.173 0.331 1.915 - 3TET C56 102 4.061 0.363 1.990 - 3TET C57 103 3.907 0.022 2.036 - 3TET C58 104 3.840 -0.062 1.944 - 3TET C59 105 3.770 -0.170 2.006 - 3TET C60 106 3.770 -0.193 2.144 - 3TET C61 107 3.843 -0.111 2.233 - 3TET C62 108 3.911 -0.006 2.172 - 3TET C63 109 3.859 -0.144 2.376 - 3TET N3 110 3.784 -0.036 2.444 - 3TET C64 111 4.008 -0.123 2.420 - 3TET C65 112 3.865 0.363 2.232 - 3TET C66 113 3.753 0.400 2.310 - 3TET H39 114 3.494 0.292 2.112 - 3TET H40 115 3.704 0.226 1.970 - 3TET H41 116 4.119 -0.005 1.891 - 3TET H42 117 4.443 0.163 1.663 - 3TET H43 118 4.425 0.306 1.744 - 3TET H44 119 4.297 0.263 1.627 - 3TET H45 120 4.250 0.400 1.882 - 3TET H46 121 4.050 0.461 2.034 - 3TET H47 122 3.835 -0.046 1.836 - 3TET H48 123 3.713 -0.226 1.932 - 3TET H49 124 3.718 -0.281 2.179 - 3TET H50 125 3.969 0.060 2.236 - 3TET H51 126 3.822 -0.246 2.395 - 3TET H52 127 3.833 0.048 2.473 - 3TET H53 128 4.031 -0.145 2.525 - 3TET H54 129 4.049 -0.023 2.409 - 3TET H55 130 4.059 -0.199 2.361 - 3TET H56 131 3.965 0.377 2.273 - 3TET H57 132 3.766 0.453 2.403 - 4TET C67 133 3.662 -0.062 2.494 - 4TET O7 134 3.614 -0.170 2.481 - 4TET C68 135 3.606 0.033 2.595 - 4TET C69 136 3.526 -0.010 2.705 - 4TET C70 137 3.489 0.084 2.803 - 4TET C71 138 3.530 0.220 2.791 - 4TET C72 139 3.486 0.315 2.901 - 4TET C73 140 3.578 0.412 2.959 - 4TET C74 141 3.525 0.493 3.058 - 4TET C75 142 3.387 0.497 3.096 - 4TET O8 143 3.348 0.588 3.189 - 4TET C76 144 3.206 0.622 3.194 - 4TET C77 145 3.303 0.404 3.030 - 4TET C78 146 3.352 0.323 2.929 - 4TET C79 147 3.724 0.410 2.932 - 4TET C80 148 3.788 0.535 2.909 - 4TET C81 149 3.928 0.536 2.888 - 4TET C82 150 4.002 0.417 2.890 - 4TET C83 151 3.939 0.293 2.907 - 4TET C84 152 3.800 0.288 2.933 - 4TET C85 153 4.021 0.165 2.892 - 4TET N4 154 3.987 0.115 2.758 - 4TET C86 155 3.990 0.045 2.988 - 4TET C87 156 3.604 0.255 2.681 - 4TET C88 157 3.639 0.172 2.583 - 4TET H58 158 3.505 -0.116 2.723 - 4TET H59 159 3.409 0.060 2.874 - 4TET H60 160 3.598 0.551 3.114 - 4TET H61 161 3.147 0.547 3.248 - 4TET H62 162 3.162 0.639 3.095 - 4TET H63 163 3.196 0.720 3.241 - 4TET H64 164 3.195 0.402 3.037 - 4TET H65 165 3.284 0.262 2.870 - 4TET H66 166 3.728 0.624 2.892 - 4TET H67 167 3.981 0.630 2.871 - 4TET H68 168 4.106 0.421 2.859 - 4TET H69 169 3.741 0.199 2.952 - 4TET H70 170 4.124 0.194 2.910 - 4TET H71 171 3.887 0.102 2.747 - 4TET H72 172 3.887 0.010 2.978 - 4TET H73 173 4.015 0.077 3.090 - 4TET H74 174 4.046 -0.045 2.959 - 4TET H75 175 3.635 0.359 2.682 - 4TET H76 176 3.695 0.202 2.494 - 5CAP C89 177 3.799 0.771 3.194 - 5CAP O9 178 3.780 0.844 3.070 - 5CAP H77 179 3.827 0.835 3.278 - 5CAP H78 180 3.868 0.688 3.180 - 5CAP H79 181 3.701 0.734 3.221 - 6CAP C90 182 4.130 0.469 2.547 - 6CAP C91 183 4.207 0.340 2.558 - 6CAP C92 184 4.347 0.378 2.612 - 6CAP C93 185 4.215 0.287 2.420 - 6CAP O10 186 4.153 0.247 2.654 - 6CAP C94 187 4.039 0.173 2.647 - 6CAP O11 188 3.963 0.167 2.554 - 6CAP H80 189 4.031 0.452 2.504 - 6CAP H81 190 4.189 0.541 2.489 - 6CAP H82 191 4.102 0.512 2.644 - 6CAP H83 192 4.331 0.416 2.713 - 6CAP H84 193 4.388 0.465 2.560 - 6CAP H85 194 4.417 0.295 2.617 - 6CAP H86 195 4.220 0.367 2.346 - 6CAP H87 196 4.310 0.235 2.405 - 6CAP H88 197 4.135 0.218 2.391 - 4.33628 4.33628 4.33628 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288200.0 - 197 - 1TET C1 1 3.771 0.919 3.041 - 1TET O1 2 3.865 0.868 3.104 - 1TET C2 3 3.784 0.984 2.911 - 1TET C3 4 3.671 1.019 2.833 - 1TET C4 5 3.687 1.096 2.717 - 1TET C5 6 3.812 1.138 2.675 - 1TET C6 7 3.833 1.238 2.566 - 1TET C7 8 3.922 1.222 2.458 - 1TET C8 9 3.933 1.323 2.361 - 1TET C9 10 3.855 1.442 2.364 - 1TET O2 11 3.885 1.531 2.266 - 1TET C10 12 3.823 1.660 2.276 - 1TET C11 13 3.765 1.453 2.469 - 1TET C12 14 3.763 1.356 2.575 - 1TET C13 15 3.993 1.100 2.428 - 1TET C14 16 4.127 1.108 2.378 - 1TET C15 17 4.204 0.990 2.350 - 1TET C16 18 4.137 0.861 2.362 - 1TET C17 19 4.009 0.859 2.410 - 1TET C18 20 3.935 0.977 2.436 - 1TET C19 21 3.941 0.725 2.425 - 1TET N1 22 3.817 0.719 2.356 - 1TET C20 23 3.922 0.684 2.566 - 1TET C21 24 3.919 1.084 2.745 - 1TET C22 25 3.909 1.013 2.861 - 1TET H1 26 3.569 0.997 2.865 - 1TET H2 27 3.594 1.118 2.667 - 1TET H3 28 4.011 1.325 2.285 - 1TET H4 29 3.715 1.649 2.289 - 1TET H5 30 3.843 1.715 2.184 - 1TET H6 31 3.863 1.708 2.367 - 1TET H7 32 3.705 1.543 2.480 - 1TET H8 33 3.687 1.372 2.652 - 1TET H9 34 4.184 1.200 2.372 - 1TET H10 35 4.303 0.994 2.306 - 1TET H11 36 4.192 0.771 2.337 - 1TET H12 37 3.831 0.977 2.466 - 1TET H13 38 4.007 0.649 2.383 - 1TET H14 39 3.740 0.741 2.420 - 1TET H15 40 3.876 0.764 2.627 - 1TET H16 41 4.018 0.673 2.620 - 1TET H17 42 3.861 0.594 2.574 - 1TET H18 43 4.019 1.107 2.710 - 1TET H19 44 3.999 0.984 2.915 - 2TET C23 45 3.787 0.695 2.222 - 2TET O3 46 3.881 0.669 2.145 - 2TET C24 47 3.646 0.694 2.176 - 2TET C25 48 3.547 0.768 2.240 - 2TET C26 49 3.412 0.757 2.193 - 2TET C27 50 3.378 0.680 2.082 - 2TET C28 51 3.234 0.677 2.042 - 2TET C29 52 3.124 0.652 2.131 - 2TET C30 53 2.998 0.641 2.075 - 2TET C31 54 2.967 0.660 1.941 - 2TET O4 55 2.837 0.666 1.914 - 2TET C32 56 2.793 0.779 1.836 - 2TET C33 57 3.075 0.689 1.856 - 2TET C34 58 3.205 0.697 1.908 - 2TET C35 59 3.137 0.622 2.271 - 2TET C36 60 3.057 0.692 2.370 - 2TET C37 61 3.058 0.649 2.503 - 2TET C38 62 3.147 0.550 2.546 - 2TET C39 63 3.228 0.486 2.454 - 2TET C40 64 3.215 0.515 2.318 - 2TET C41 65 3.330 0.389 2.508 - 2TET N2 66 3.419 0.342 2.397 - 2TET C42 67 3.258 0.269 2.556 - 2TET C43 68 3.475 0.597 2.029 - 2TET C44 69 3.607 0.602 2.076 - 2TET H20 70 3.565 0.833 2.325 - 2TET H21 71 3.333 0.813 2.242 - 2TET H22 72 2.908 0.607 2.125 - 2TET H23 73 2.805 0.759 1.729 - 2TET H24 74 2.838 0.874 1.866 - 2TET H25 75 2.687 0.790 1.859 - 2TET H26 76 3.057 0.717 1.753 - 2TET H27 77 3.289 0.727 1.846 - 2TET H28 78 2.995 0.774 2.336 - 2TET H29 79 2.994 0.699 2.575 - 2TET H30 80 3.152 0.525 2.651 - 2TET H31 81 3.282 0.467 2.248 - 2TET H32 82 3.383 0.442 2.588 - 2TET H33 83 3.383 0.289 2.318 - 2TET H34 84 3.182 0.289 2.632 - 2TET H35 85 3.325 0.193 2.597 - 2TET H36 86 3.211 0.211 2.477 - 2TET H37 87 3.455 0.538 1.940 - 2TET H38 88 3.683 0.545 2.025 - 3TET C45 89 3.544 0.398 2.377 - 3TET O5 90 3.574 0.500 2.434 - 3TET C46 91 3.630 0.332 2.278 - 3TET C47 92 3.584 0.247 2.177 - 3TET C48 93 3.667 0.205 2.073 - 3TET C49 94 3.799 0.251 2.066 - 3TET C50 95 3.894 0.207 1.957 - 3TET C51 96 3.941 0.077 1.932 - 3TET C52 97 4.029 0.056 1.821 - 3TET C53 98 4.066 0.164 1.736 - 3TET O6 99 4.145 0.125 1.631 - 3TET C54 100 4.207 0.228 1.554 - 3TET C55 101 4.022 0.292 1.760 - 3TET C56 102 3.943 0.314 1.876 - 3TET C57 103 3.894 -0.037 2.010 - 3TET C58 104 3.842 -0.147 1.942 - 3TET C59 105 3.792 -0.255 2.015 - 3TET C60 106 3.812 -0.254 2.155 - 3TET C61 107 3.877 -0.153 2.225 - 3TET C62 108 3.921 -0.043 2.148 - 3TET C63 109 3.901 -0.169 2.376 - 3TET N3 110 3.833 -0.063 2.451 - 3TET C64 111 4.056 -0.171 2.396 - 3TET C65 112 3.851 0.330 2.170 - 3TET C66 113 3.767 0.363 2.277 - 3TET H39 114 3.479 0.223 2.176 - 3TET H40 115 3.640 0.144 1.986 - 3TET H41 116 4.058 -0.046 1.798 - 3TET H42 117 4.243 0.316 1.607 - 3TET H43 118 4.148 0.250 1.465 - 3TET H44 119 4.299 0.189 1.510 - 3TET H45 120 4.049 0.376 1.697 - 3TET H46 121 3.920 0.418 1.899 - 3TET H47 122 3.830 -0.152 1.835 - 3TET H48 123 3.743 -0.334 1.956 - 3TET H49 124 3.788 -0.342 2.214 - 3TET H50 125 3.970 0.040 2.196 - 3TET H51 126 3.848 -0.261 2.404 - 3TET H52 127 3.904 -0.014 2.506 - 3TET H53 128 4.106 -0.252 2.341 - 3TET H54 129 4.082 -0.184 2.502 - 3TET H55 130 4.099 -0.077 2.361 - 3TET H56 131 3.958 0.343 2.179 - 3TET H57 132 3.809 0.422 2.359 - 4TET C67 133 3.704 -0.071 2.504 - 4TET O7 134 3.642 -0.178 2.484 - 4TET C68 135 3.656 0.025 2.596 - 4TET C69 136 3.561 -0.006 2.693 - 4TET C70 137 3.504 0.086 2.780 - 4TET C71 138 3.548 0.221 2.779 - 4TET C72 139 3.492 0.321 2.870 - 4TET C73 140 3.561 0.428 2.940 - 4TET C74 141 3.486 0.516 3.014 - 4TET C75 142 3.346 0.511 3.028 - 4TET O8 143 3.294 0.611 3.097 - 4TET C76 144 3.153 0.625 3.116 - 4TET C77 145 3.276 0.398 2.970 - 4TET C78 146 3.357 0.306 2.898 - 4TET C79 147 3.714 0.444 2.942 - 4TET C80 148 3.777 0.570 2.927 - 4TET C81 149 3.917 0.584 2.923 - 4TET C82 150 3.998 0.476 2.910 - 4TET C83 151 3.942 0.349 2.929 - 4TET C84 152 3.803 0.334 2.948 - 4TET C85 153 4.031 0.233 2.937 - 4TET N4 154 4.006 0.138 2.824 - 4TET C86 155 4.012 0.162 3.068 - 4TET C87 156 3.641 0.257 2.684 - 4TET C88 157 3.701 0.163 2.596 - 4TET H58 158 3.519 -0.106 2.703 - 4TET H59 159 3.430 0.054 2.852 - 4TET H60 160 3.535 0.596 3.067 - 4TET H61 161 3.108 0.653 3.019 - 4TET H62 162 3.137 0.708 3.185 - 4TET H63 163 3.108 0.535 3.158 - 4TET H64 164 3.169 0.394 2.990 - 4TET H65 165 3.294 0.228 2.856 - 4TET H66 166 3.712 0.658 2.926 - 4TET H67 167 3.951 0.687 2.913 - 4TET H68 168 4.104 0.489 2.895 - 4TET H69 169 3.762 0.237 2.973 - 4TET H70 170 4.135 0.267 2.925 - 4TET H71 171 3.952 0.053 2.839 - 4TET H72 172 4.089 0.085 3.083 - 4TET H73 173 3.915 0.115 3.058 - 4TET H74 174 4.019 0.230 3.155 - 4TET H75 175 3.675 0.359 2.671 - 4TET H76 176 3.770 0.187 2.517 - 5CAP C89 177 3.622 0.848 3.216 - 5CAP O9 178 3.641 0.922 3.093 - 5CAP H77 179 3.640 0.919 3.297 - 5CAP H78 180 3.681 0.756 3.219 - 5CAP H79 181 3.515 0.827 3.224 - 6CAP C90 182 4.093 0.316 2.439 - 6CAP C91 183 4.194 0.287 2.546 - 6CAP C92 184 4.277 0.417 2.575 - 6CAP C93 185 4.299 0.178 2.494 - 6CAP O10 186 4.138 0.255 2.673 - 6CAP C94 187 4.062 0.148 2.700 - 6CAP O11 188 4.015 0.063 2.617 - 6CAP H80 189 4.137 0.367 2.354 - 6CAP H81 190 4.014 0.382 2.475 - 6CAP H82 191 4.045 0.223 2.405 - 6CAP H83 192 4.219 0.496 2.624 - 6CAP H84 193 4.312 0.457 2.480 - 6CAP H85 194 4.359 0.395 2.645 - 6CAP H86 195 4.243 0.085 2.484 - 6CAP H87 196 4.338 0.209 2.396 - 6CAP H88 197 4.377 0.161 2.569 - 4.32420 4.32420 4.32420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288400.0 - 197 - 1TET C1 1 3.858 0.904 3.041 - 1TET O1 2 3.969 0.889 3.100 - 1TET C2 3 3.850 1.004 2.935 - 1TET C3 4 3.725 1.032 2.867 - 1TET C4 5 3.726 1.120 2.763 - 1TET C5 6 3.841 1.188 2.713 - 1TET C6 7 3.837 1.282 2.602 - 1TET C7 8 3.904 1.266 2.484 - 1TET C8 9 3.903 1.373 2.392 - 1TET C9 10 3.833 1.490 2.409 - 1TET O2 11 3.847 1.583 2.314 - 1TET C10 12 3.803 1.715 2.347 - 1TET C11 13 3.766 1.497 2.530 - 1TET C12 14 3.760 1.395 2.626 - 1TET C13 15 3.973 1.136 2.452 - 1TET C14 16 4.099 1.141 2.385 - 1TET C15 17 4.168 1.028 2.353 - 1TET C16 18 4.108 0.904 2.378 - 1TET C17 19 3.978 0.891 2.429 - 1TET C18 20 3.913 1.007 2.468 - 1TET C19 21 3.910 0.762 2.444 - 1TET N1 22 3.783 0.764 2.376 - 1TET C20 23 3.887 0.727 2.594 - 1TET C21 24 3.956 1.163 2.779 - 1TET C22 25 3.967 1.071 2.884 - 1TET H1 26 3.632 0.986 2.896 - 1TET H2 27 3.627 1.140 2.722 - 1TET H3 28 3.960 1.362 2.299 - 1TET H4 29 3.694 1.719 2.362 - 1TET H5 30 3.839 1.778 2.265 - 1TET H6 31 3.857 1.741 2.437 - 1TET H7 32 3.717 1.592 2.551 - 1TET H8 33 3.707 1.416 2.718 - 1TET H9 34 4.141 1.234 2.348 - 1TET H10 35 4.264 1.034 2.302 - 1TET H11 36 4.169 0.816 2.357 - 1TET H12 37 3.816 0.992 2.514 - 1TET H13 38 3.980 0.688 2.404 - 1TET H14 39 3.698 0.752 2.431 - 1TET H15 40 3.841 0.629 2.608 - 1TET H16 41 3.827 0.804 2.643 - 1TET H17 42 3.982 0.724 2.648 - 1TET H18 43 4.041 1.220 2.745 - 1TET H19 44 4.066 1.052 2.925 - 2TET C23 45 3.765 0.736 2.236 - 2TET O3 46 3.868 0.716 2.173 - 2TET C24 47 3.636 0.714 2.175 - 2TET C25 48 3.524 0.782 2.221 - 2TET C26 49 3.396 0.763 2.163 - 2TET C27 50 3.377 0.669 2.067 - 2TET C28 51 3.240 0.641 2.015 - 2TET C29 52 3.121 0.615 2.097 - 2TET C30 53 3.000 0.608 2.031 - 2TET C31 54 2.980 0.616 1.896 - 2TET O4 55 2.856 0.600 1.848 - 2TET C32 56 2.838 0.616 1.708 - 2TET C33 57 3.099 0.633 1.817 - 2TET C34 58 3.222 0.650 1.874 - 2TET C35 59 3.114 0.593 2.243 - 2TET C36 60 3.027 0.659 2.330 - 2TET C37 61 3.038 0.641 2.469 - 2TET C38 62 3.137 0.565 2.525 - 2TET C39 63 3.227 0.496 2.443 - 2TET C40 64 3.209 0.509 2.298 - 2TET C41 65 3.330 0.402 2.502 - 2TET N2 66 3.426 0.361 2.398 - 2TET C42 67 3.257 0.279 2.543 - 2TET C43 68 3.492 0.608 2.011 - 2TET C44 69 3.619 0.626 2.069 - 2TET H20 70 3.532 0.857 2.298 - 2TET H21 71 3.315 0.820 2.207 - 2TET H22 72 2.907 0.589 2.085 - 2TET H23 73 2.885 0.705 1.667 - 2TET H24 74 2.729 0.617 1.696 - 2TET H25 75 2.875 0.529 1.654 - 2TET H26 76 3.098 0.628 1.708 - 2TET H27 77 3.311 0.669 1.814 - 2TET H28 78 2.949 0.727 2.294 - 2TET H29 79 2.965 0.689 2.533 - 2TET H30 80 3.146 0.565 2.633 - 2TET H31 81 3.264 0.441 2.234 - 2TET H32 82 3.379 0.446 2.589 - 2TET H33 83 3.404 0.272 2.354 - 2TET H34 84 3.173 0.302 2.609 - 2TET H35 85 3.327 0.209 2.590 - 2TET H36 86 3.222 0.228 2.452 - 2TET H37 87 3.484 0.530 1.936 - 2TET H38 88 3.699 0.566 2.026 - 3TET C45 89 3.558 0.409 2.382 - 3TET O5 90 3.595 0.493 2.462 - 3TET C46 91 3.644 0.359 2.269 - 3TET C47 92 3.592 0.270 2.167 - 3TET C48 93 3.670 0.227 2.067 - 3TET C49 94 3.808 0.257 2.059 - 3TET C50 95 3.883 0.208 1.946 - 3TET C51 96 3.890 0.065 1.913 - 3TET C52 97 3.927 0.029 1.782 - 3TET C53 98 3.997 0.119 1.697 - 3TET O6 99 4.055 0.068 1.581 - 3TET C54 100 4.171 0.137 1.518 - 3TET C55 101 4.001 0.252 1.734 - 3TET C56 102 3.944 0.296 1.857 - 3TET C57 103 3.846 -0.050 2.010 - 3TET C58 104 3.776 -0.162 1.961 - 3TET C59 105 3.763 -0.274 2.039 - 3TET C60 106 3.810 -0.272 2.170 - 3TET C61 107 3.881 -0.161 2.224 - 3TET C62 108 3.897 -0.049 2.142 - 3TET C63 109 3.934 -0.155 2.367 - 3TET N3 110 3.864 -0.043 2.436 - 3TET C64 111 4.084 -0.150 2.380 - 3TET C65 112 3.857 0.344 2.153 - 3TET C66 113 3.780 0.392 2.259 - 3TET H39 114 3.494 0.225 2.178 - 3TET H40 115 3.629 0.150 2.002 - 3TET H41 116 3.938 -0.075 1.750 - 3TET H42 117 4.204 0.068 1.440 - 3TET H43 118 4.258 0.152 1.581 - 3TET H44 119 4.140 0.233 1.475 - 3TET H45 120 4.049 0.332 1.679 - 3TET H46 121 3.930 0.401 1.881 - 3TET H47 122 3.725 -0.166 1.866 - 3TET H48 123 3.712 -0.363 2.003 - 3TET H49 124 3.806 -0.358 2.236 - 3TET H50 125 3.952 0.039 2.176 - 3TET H51 126 3.905 -0.249 2.416 - 3TET H52 127 3.918 0.026 2.486 - 3TET H53 128 4.133 -0.214 2.308 - 3TET H54 129 4.105 -0.168 2.487 - 3TET H55 130 4.118 -0.047 2.363 - 3TET H56 131 3.960 0.379 2.149 - 3TET H57 132 3.821 0.456 2.337 - 4TET C67 133 3.726 -0.055 2.468 - 4TET O7 134 3.658 -0.148 2.423 - 4TET C68 135 3.669 0.028 2.574 - 4TET C69 136 3.570 -0.019 2.654 - 4TET C70 137 3.511 0.069 2.749 - 4TET C71 138 3.554 0.207 2.765 - 4TET C72 139 3.482 0.293 2.868 - 4TET C73 140 3.550 0.395 2.941 - 4TET C74 141 3.471 0.469 3.031 - 4TET C75 142 3.328 0.450 3.034 - 4TET O8 143 3.244 0.522 3.114 - 4TET C76 144 3.291 0.560 3.246 - 4TET C77 145 3.264 0.356 2.955 - 4TET C78 146 3.344 0.273 2.875 - 4TET C79 147 3.693 0.425 2.937 - 4TET C80 148 3.747 0.551 2.895 - 4TET C81 149 3.883 0.561 2.886 - 4TET C82 150 3.966 0.451 2.911 - 4TET C83 151 3.919 0.331 2.946 - 4TET C84 152 3.779 0.311 2.959 - 4TET C85 153 4.024 0.224 2.956 - 4TET N4 154 4.026 0.144 2.836 - 4TET C86 155 3.998 0.127 3.074 - 4TET C87 156 3.649 0.253 2.675 - 4TET C88 157 3.705 0.163 2.585 - 4TET H58 158 3.539 -0.122 2.651 - 4TET H59 159 3.434 0.019 2.808 - 4TET H60 160 3.517 0.551 3.086 - 4TET H61 161 3.357 0.646 3.232 - 4TET H62 162 3.339 0.479 3.301 - 4TET H63 163 3.210 0.593 3.313 - 4TET H64 164 3.157 0.342 2.951 - 4TET H65 165 3.303 0.192 2.817 - 4TET H66 166 3.683 0.637 2.878 - 4TET H67 167 3.925 0.660 2.872 - 4TET H68 168 4.071 0.472 2.892 - 4TET H69 169 3.737 0.211 2.963 - 4TET H70 170 4.119 0.275 2.970 - 4TET H71 171 3.948 0.078 2.831 - 4TET H72 172 4.074 0.050 3.091 - 4TET H73 173 3.902 0.078 3.058 - 4TET H74 174 3.983 0.188 3.164 - 4TET H75 175 3.687 0.354 2.675 - 4TET H76 176 3.779 0.204 2.517 - 5CAP C89 177 3.748 0.745 3.183 - 5CAP O9 178 3.740 0.854 3.088 - 5CAP H77 179 3.825 0.669 3.170 - 5CAP H78 180 3.656 0.686 3.189 - 5CAP H79 181 3.761 0.784 3.283 - 6CAP C90 182 4.063 0.394 2.466 - 6CAP C91 183 4.164 0.367 2.571 - 6CAP C92 184 4.220 0.503 2.605 - 6CAP C93 185 4.279 0.279 2.513 - 6CAP O10 186 4.121 0.312 2.697 - 6CAP C94 187 4.066 0.193 2.717 - 6CAP O11 188 4.036 0.115 2.630 - 6CAP H80 189 4.108 0.423 2.371 - 6CAP H81 190 3.997 0.476 2.494 - 6CAP H82 191 3.993 0.312 2.446 - 6CAP H83 192 4.148 0.557 2.667 - 6CAP H84 193 4.254 0.554 2.514 - 6CAP H85 194 4.307 0.499 2.670 - 6CAP H86 195 4.252 0.175 2.494 - 6CAP H87 196 4.311 0.323 2.418 - 6CAP H88 197 4.359 0.283 2.587 - 4.31953 4.31953 4.31953 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288800.0 - 197 - 1TET C1 1 3.765 0.913 2.946 - 1TET O1 2 3.869 0.870 3.000 - 1TET C2 3 3.785 1.007 2.827 - 1TET C3 4 3.683 1.082 2.779 - 1TET C4 5 3.702 1.170 2.669 - 1TET C5 6 3.833 1.188 2.615 - 1TET C6 7 3.852 1.282 2.505 - 1TET C7 8 3.926 1.250 2.390 - 1TET C8 9 3.939 1.345 2.290 - 1TET C9 10 3.899 1.477 2.309 - 1TET O2 11 3.923 1.569 2.208 - 1TET C10 12 3.948 1.707 2.242 - 1TET C11 13 3.832 1.507 2.431 - 1TET C12 14 3.804 1.412 2.528 - 1TET C13 15 3.984 1.114 2.357 - 1TET C14 16 4.122 1.109 2.323 - 1TET C15 17 4.190 0.996 2.289 - 1TET C16 18 4.120 0.882 2.295 - 1TET C17 19 3.984 0.878 2.344 - 1TET C18 20 3.914 0.993 2.373 - 1TET C19 21 3.925 0.738 2.365 - 1TET N1 22 3.782 0.737 2.333 - 1TET C20 23 3.932 0.695 2.507 - 1TET C21 24 3.940 1.117 2.665 - 1TET C22 25 3.913 1.023 2.778 - 1TET H1 26 3.580 1.072 2.814 - 1TET H2 27 3.623 1.238 2.639 - 1TET H3 28 3.991 1.324 2.198 - 1TET H4 29 4.021 1.718 2.323 - 1TET H5 30 3.856 1.750 2.282 - 1TET H6 31 3.982 1.764 2.155 - 1TET H7 32 3.783 1.603 2.445 - 1TET H8 33 3.754 1.437 2.621 - 1TET H9 34 4.180 1.201 2.321 - 1TET H10 35 4.297 0.998 2.275 - 1TET H11 36 4.171 0.793 2.256 - 1TET H12 37 3.811 0.979 2.405 - 1TET H13 38 3.973 0.657 2.310 - 1TET H14 39 3.720 0.709 2.408 - 1TET H15 40 3.860 0.615 2.527 - 1TET H16 41 3.903 0.771 2.582 - 1TET H17 42 4.036 0.671 2.528 - 1TET H18 43 4.037 1.135 2.620 - 1TET H19 44 4.001 0.963 2.801 - 2TET C23 45 3.733 0.713 2.202 - 2TET O3 46 3.810 0.705 2.111 - 2TET C24 47 3.594 0.711 2.170 - 2TET C25 48 3.500 0.786 2.242 - 2TET C26 49 3.365 0.785 2.216 - 2TET C27 50 3.311 0.702 2.115 - 2TET C28 51 3.167 0.703 2.082 - 2TET C29 52 3.065 0.679 2.182 - 2TET C30 53 2.932 0.699 2.137 - 2TET C31 54 2.898 0.725 2.002 - 2TET O4 55 2.760 0.735 1.981 - 2TET C32 56 2.715 0.740 1.844 - 2TET C33 57 3.001 0.740 1.911 - 2TET C34 58 3.133 0.728 1.949 - 2TET C35 59 3.093 0.640 2.327 - 2TET C36 60 3.027 0.706 2.429 - 2TET C37 61 3.063 0.670 2.561 - 2TET C38 62 3.141 0.552 2.586 - 2TET C39 63 3.206 0.490 2.483 - 2TET C40 64 3.183 0.533 2.357 - 2TET C41 65 3.288 0.368 2.519 - 2TET N2 66 3.395 0.337 2.427 - 2TET C42 67 3.199 0.249 2.536 - 2TET C43 68 3.403 0.632 2.032 - 2TET C44 69 3.544 0.635 2.060 - 2TET H20 70 3.539 0.852 2.320 - 2TET H21 71 3.304 0.845 2.284 - 2TET H22 72 2.849 0.688 2.206 - 2TET H23 73 2.758 0.649 1.801 - 2TET H24 74 2.754 0.826 1.790 - 2TET H25 75 2.606 0.749 1.840 - 2TET H26 76 2.975 0.747 1.806 - 2TET H27 77 3.211 0.734 1.874 - 2TET H28 78 2.965 0.790 2.404 - 2TET H29 79 3.019 0.724 2.645 - 2TET H30 80 3.153 0.520 2.689 - 2TET H31 81 3.237 0.479 2.280 - 2TET H32 82 3.345 0.377 2.612 - 2TET H33 83 3.369 0.264 2.361 - 2TET H34 84 3.122 0.259 2.612 - 2TET H35 85 3.255 0.159 2.563 - 2TET H36 86 3.147 0.222 2.445 - 2TET H37 87 3.369 0.569 1.951 - 2TET H38 88 3.608 0.573 1.997 - 3TET C45 89 3.527 0.384 2.432 - 3TET O5 90 3.549 0.461 2.527 - 3TET C46 91 3.633 0.343 2.335 - 3TET C47 92 3.597 0.296 2.206 - 3TET C48 93 3.699 0.262 2.120 - 3TET C49 94 3.838 0.282 2.144 - 3TET C50 95 3.937 0.259 2.037 - 3TET C51 96 3.973 0.136 1.978 - 3TET C52 97 4.063 0.132 1.870 - 3TET C53 98 4.121 0.249 1.814 - 3TET O6 99 4.205 0.240 1.707 - 3TET C54 100 4.320 0.317 1.720 - 3TET C55 101 4.082 0.363 1.869 - 3TET C56 102 3.995 0.374 1.977 - 3TET C57 103 3.910 0.013 2.026 - 3TET C58 104 3.826 -0.067 1.945 - 3TET C59 105 3.773 -0.181 1.998 - 3TET C60 106 3.802 -0.229 2.130 - 3TET C61 107 3.886 -0.145 2.215 - 3TET C62 108 3.935 -0.028 2.159 - 3TET C63 109 3.921 -0.188 2.353 - 3TET N3 110 3.853 -0.100 2.453 - 3TET C64 111 4.070 -0.178 2.378 - 3TET C65 112 3.870 0.342 2.268 - 3TET C66 113 3.770 0.366 2.365 - 3TET H39 114 3.492 0.287 2.180 - 3TET H40 115 3.674 0.219 2.024 - 3TET H41 116 4.076 0.037 1.819 - 3TET H42 117 4.337 0.356 1.821 - 3TET H43 118 4.306 0.409 1.662 - 3TET H44 119 4.403 0.254 1.686 - 3TET H45 120 4.125 0.449 1.820 - 3TET H46 121 3.966 0.474 2.007 - 3TET H47 122 3.802 -0.031 1.847 - 3TET H48 123 3.716 -0.237 1.924 - 3TET H49 124 3.755 -0.317 2.173 - 3TET H50 125 3.987 0.044 2.222 - 3TET H51 126 3.884 -0.291 2.355 - 3TET H52 127 3.901 -0.017 2.489 - 3TET H53 128 4.087 -0.208 2.481 - 3TET H54 129 4.103 -0.075 2.362 - 3TET H55 130 4.130 -0.236 2.307 - 3TET H56 131 3.976 0.358 2.285 - 3TET H57 132 3.792 0.403 2.465 - 4TET C67 133 3.729 -0.129 2.507 - 4TET O7 134 3.689 -0.244 2.486 - 4TET C68 135 3.664 -0.030 2.587 - 4TET C69 136 3.560 -0.066 2.673 - 4TET C70 137 3.496 0.027 2.757 - 4TET C71 138 3.536 0.164 2.756 - 4TET C72 139 3.468 0.252 2.851 - 4TET C73 140 3.533 0.360 2.921 - 4TET C74 141 3.451 0.445 2.995 - 4TET C75 142 3.318 0.432 3.006 - 4TET O8 143 3.265 0.519 3.095 - 4TET C76 144 3.127 0.515 3.131 - 4TET C77 145 3.256 0.324 2.940 - 4TET C78 146 3.330 0.233 2.859 - 4TET C79 147 3.681 0.382 2.912 - 4TET C80 148 3.733 0.508 2.877 - 4TET C81 149 3.870 0.523 2.854 - 4TET C82 150 3.954 0.417 2.875 - 4TET C83 151 3.906 0.287 2.907 - 4TET C84 152 3.768 0.278 2.929 - 4TET C85 153 4.005 0.183 2.925 - 4TET N4 154 3.995 0.109 2.800 - 4TET C86 155 3.983 0.083 3.041 - 4TET C87 156 3.649 0.196 2.675 - 4TET C88 157 3.709 0.103 2.591 - 4TET H58 158 3.535 -0.171 2.676 - 4TET H59 159 3.434 -0.022 2.831 - 4TET H60 160 3.505 0.515 3.059 - 4TET H61 161 3.097 0.417 3.169 - 4TET H62 162 3.066 0.533 3.042 - 4TET H63 163 3.101 0.585 3.210 - 4TET H64 164 3.149 0.305 2.942 - 4TET H65 165 3.281 0.162 2.792 - 4TET H66 166 3.667 0.594 2.872 - 4TET H67 167 3.907 0.621 2.827 - 4TET H68 168 4.056 0.438 2.846 - 4TET H69 169 3.732 0.178 2.954 - 4TET H70 170 4.104 0.230 2.933 - 4TET H71 171 3.913 0.051 2.780 - 4TET H72 172 4.067 0.011 3.042 - 4TET H73 173 3.892 0.024 3.025 - 4TET H74 174 3.973 0.127 3.139 - 4TET H75 175 3.677 0.300 2.673 - 4TET H76 176 3.792 0.125 2.525 - 5CAP C89 177 3.619 0.839 3.114 - 5CAP O9 178 3.639 0.885 2.979 - 5CAP H77 179 3.514 0.857 3.139 - 5CAP H78 180 3.682 0.887 3.189 - 5CAP H79 181 3.651 0.735 3.110 - 6CAP C90 182 4.217 0.317 2.471 - 6CAP C91 183 4.270 0.262 2.604 - 6CAP C92 184 4.350 0.379 2.665 - 6CAP C93 185 4.347 0.142 2.575 - 6CAP O10 186 4.170 0.241 2.703 - 6CAP C94 187 4.065 0.150 2.686 - 6CAP O11 188 4.025 0.108 2.583 - 6CAP H80 189 4.151 0.402 2.493 - 6CAP H81 190 4.170 0.242 2.407 - 6CAP H82 191 4.301 0.356 2.412 - 6CAP H83 192 4.290 0.469 2.677 - 6CAP H84 193 4.438 0.399 2.602 - 6CAP H85 194 4.385 0.352 2.765 - 6CAP H86 195 4.377 0.104 2.673 - 6CAP H87 196 4.283 0.066 2.527 - 6CAP H88 197 4.439 0.156 2.517 - 4.33197 4.33197 4.33197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 289200.0 - 197 - 1TET C1 1 3.890 0.895 3.049 - 1TET O1 2 4.004 0.865 3.079 - 1TET C2 3 3.860 0.983 2.931 - 1TET C3 4 3.726 1.021 2.904 - 1TET C4 5 3.697 1.101 2.796 - 1TET C5 6 3.799 1.160 2.721 - 1TET C6 7 3.767 1.255 2.609 - 1TET C7 8 3.825 1.243 2.482 - 1TET C8 9 3.797 1.338 2.380 - 1TET C9 10 3.700 1.437 2.408 - 1TET O2 11 3.663 1.514 2.306 - 1TET C10 12 3.744 1.632 2.306 - 1TET C11 13 3.643 1.445 2.535 - 1TET C12 14 3.676 1.355 2.635 - 1TET C13 15 3.912 1.124 2.450 - 1TET C14 16 4.040 1.147 2.401 - 1TET C15 17 4.131 1.041 2.385 - 1TET C16 18 4.084 0.910 2.397 - 1TET C17 19 3.954 0.879 2.442 - 1TET C18 20 3.868 0.987 2.469 - 1TET C19 21 3.902 0.737 2.456 - 1TET N1 22 3.777 0.729 2.381 - 1TET C20 23 3.881 0.715 2.602 - 1TET C21 24 3.931 1.130 2.758 - 1TET C22 25 3.965 1.046 2.859 - 1TET H1 26 3.645 0.981 2.963 - 1TET H2 27 3.591 1.122 2.779 - 1TET H3 28 3.840 1.331 2.281 - 1TET H4 29 3.841 1.608 2.260 - 1TET H5 30 3.756 1.675 2.406 - 1TET H6 31 3.696 1.706 2.243 - 1TET H7 32 3.565 1.519 2.555 - 1TET H8 33 3.628 1.367 2.731 - 1TET H9 34 4.084 1.242 2.373 - 1TET H10 35 4.228 1.071 2.345 - 1TET H11 36 4.159 0.837 2.371 - 1TET H12 37 3.769 0.969 2.508 - 1TET H13 38 3.977 0.663 2.425 - 1TET H14 39 3.699 0.706 2.441 - 1TET H15 40 3.801 0.772 2.650 - 1TET H16 41 3.977 0.726 2.653 - 1TET H17 42 3.854 0.609 2.614 - 1TET H18 43 4.013 1.169 2.697 - 1TET H19 44 4.069 1.024 2.879 - 2TET C23 45 3.775 0.688 2.250 - 2TET O3 46 3.882 0.676 2.189 - 2TET C24 47 3.647 0.676 2.185 - 2TET C25 48 3.533 0.744 2.239 - 2TET C26 49 3.405 0.730 2.185 - 2TET C27 50 3.384 0.645 2.073 - 2TET C28 51 3.250 0.633 2.016 - 2TET C29 52 3.128 0.609 2.084 - 2TET C30 53 3.007 0.614 2.014 - 2TET C31 54 2.998 0.640 1.873 - 2TET O4 55 2.872 0.645 1.826 - 2TET C32 56 2.865 0.719 1.698 - 2TET C33 57 3.113 0.658 1.800 - 2TET C34 58 3.230 0.652 1.873 - 2TET C35 59 3.125 0.589 2.232 - 2TET C36 60 3.024 0.643 2.308 - 2TET C37 61 3.017 0.607 2.446 - 2TET C38 62 3.102 0.520 2.507 - 2TET C39 63 3.209 0.471 2.431 - 2TET C40 64 3.215 0.503 2.295 - 2TET C41 65 3.302 0.373 2.495 - 2TET N2 66 3.411 0.329 2.404 - 2TET C42 67 3.231 0.241 2.529 - 2TET C43 68 3.495 0.576 2.019 - 2TET C44 69 3.624 0.596 2.068 - 2TET H20 70 3.546 0.798 2.332 - 2TET H21 71 3.324 0.787 2.230 - 2TET H22 72 2.918 0.592 2.072 - 2TET H23 73 2.895 0.658 1.612 - 2TET H24 74 2.925 0.811 1.697 - 2TET H25 75 2.763 0.753 1.677 - 2TET H26 76 3.116 0.677 1.694 - 2TET H27 77 3.318 0.656 1.809 - 2TET H28 78 2.952 0.705 2.258 - 2TET H29 79 2.929 0.642 2.500 - 2TET H30 80 3.085 0.501 2.613 - 2TET H31 81 3.295 0.453 2.242 - 2TET H32 82 3.346 0.420 2.584 - 2TET H33 83 3.378 0.265 2.332 - 2TET H34 84 3.161 0.264 2.608 - 2TET H35 85 3.305 0.163 2.552 - 2TET H36 86 3.181 0.204 2.439 - 2TET H37 87 3.473 0.516 1.931 - 2TET H38 88 3.709 0.546 2.022 - 3TET C45 89 3.529 0.397 2.380 - 3TET O5 90 3.542 0.504 2.437 - 3TET C46 91 3.630 0.344 2.287 - 3TET C47 92 3.588 0.253 2.190 - 3TET C48 93 3.674 0.214 2.085 - 3TET C49 94 3.803 0.259 2.083 - 3TET C50 95 3.896 0.218 1.978 - 3TET C51 96 3.932 0.085 1.938 - 3TET C52 97 4.008 0.069 1.819 - 3TET C53 98 4.065 0.180 1.746 - 3TET O6 99 4.138 0.148 1.629 - 3TET C54 100 4.193 0.257 1.554 - 3TET C55 101 4.046 0.306 1.797 - 3TET C56 102 3.962 0.324 1.903 - 3TET C57 103 3.887 -0.039 2.007 - 3TET C58 104 3.847 -0.149 1.935 - 3TET C59 105 3.794 -0.260 2.003 - 3TET C60 106 3.792 -0.262 2.143 - 3TET C61 107 3.846 -0.157 2.216 - 3TET C62 108 3.891 -0.043 2.147 - 3TET C63 109 3.874 -0.173 2.365 - 3TET N3 110 3.813 -0.066 2.444 - 3TET C64 111 4.024 -0.186 2.397 - 3TET C65 112 3.849 0.342 2.188 - 3TET C66 113 3.766 0.382 2.290 - 3TET H39 114 3.487 0.216 2.177 - 3TET H40 115 3.633 0.155 2.005 - 3TET H41 116 4.033 -0.028 1.776 - 3TET H42 117 4.258 0.214 1.477 - 3TET H43 118 4.255 0.324 1.615 - 3TET H44 119 4.122 0.327 1.509 - 3TET H45 120 4.086 0.399 1.760 - 3TET H46 121 3.950 0.426 1.934 - 3TET H47 122 3.848 -0.139 1.827 - 3TET H48 123 3.745 -0.336 1.942 - 3TET H49 124 3.740 -0.348 2.186 - 3TET H50 125 3.943 0.038 2.199 - 3TET H51 126 3.825 -0.268 2.385 - 3TET H52 127 3.878 -0.001 2.489 - 3TET H53 128 4.033 -0.235 2.495 - 3TET H54 129 4.074 -0.089 2.399 - 3TET H55 130 4.061 -0.252 2.319 - 3TET H56 131 3.954 0.368 2.181 - 3TET H57 132 3.801 0.457 2.360 - 4TET C67 133 3.684 -0.072 2.503 - 4TET O7 134 3.616 -0.175 2.491 - 4TET C68 135 3.646 0.035 2.598 - 4TET C69 136 3.555 0.010 2.700 - 4TET C70 137 3.521 0.114 2.786 - 4TET C71 138 3.571 0.243 2.771 - 4TET C72 139 3.519 0.353 2.859 - 4TET C73 140 3.605 0.449 2.916 - 4TET C74 141 3.545 0.558 2.979 - 4TET C75 142 3.406 0.569 2.996 - 4TET O8 143 3.342 0.676 3.056 - 4TET C76 144 3.413 0.800 3.077 - 4TET C77 145 3.325 0.476 2.940 - 4TET C78 146 3.380 0.365 2.876 - 4TET C79 147 3.754 0.445 2.924 - 4TET C80 148 3.835 0.560 2.909 - 4TET C81 149 3.975 0.558 2.903 - 4TET C82 150 4.038 0.438 2.925 - 4TET C83 151 3.966 0.319 2.939 - 4TET C84 152 3.824 0.326 2.940 - 4TET C85 153 4.031 0.182 2.949 - 4TET N4 154 4.000 0.099 2.836 - 4TET C86 155 3.991 0.113 3.083 - 4TET C87 156 3.659 0.267 2.669 - 4TET C88 157 3.701 0.166 2.583 - 4TET H58 158 3.506 -0.086 2.718 - 4TET H59 159 3.450 0.080 2.862 - 4TET H60 160 3.615 0.626 3.026 - 4TET H61 161 3.426 0.849 2.980 - 4TET H62 162 3.512 0.789 3.124 - 4TET H63 163 3.345 0.862 3.137 - 4TET H64 164 3.217 0.479 2.956 - 4TET H65 165 3.318 0.289 2.831 - 4TET H66 166 3.784 0.653 2.886 - 4TET H67 167 4.028 0.650 2.879 - 4TET H68 168 4.146 0.433 2.930 - 4TET H69 169 3.757 0.243 2.956 - 4TET H70 170 4.140 0.196 2.955 - 4TET H71 171 3.915 0.043 2.836 - 4TET H72 172 4.005 0.006 3.076 - 4TET H73 173 3.885 0.131 3.103 - 4TET H74 174 4.043 0.164 3.165 - 4TET H75 175 3.689 0.370 2.650 - 4TET H76 176 3.768 0.187 2.501 - 5CAP C89 177 3.798 0.787 3.236 - 5CAP O9 178 3.777 0.848 3.108 - 5CAP H77 179 3.801 0.863 3.314 - 5CAP H78 180 3.893 0.735 3.251 - 5CAP H79 181 3.715 0.719 3.256 - 6CAP C90 182 4.034 0.328 2.504 - 6CAP C91 183 4.161 0.270 2.568 - 6CAP C92 184 4.252 0.392 2.605 - 6CAP C93 185 4.239 0.183 2.478 - 6CAP O10 186 4.143 0.213 2.696 - 6CAP C94 187 4.041 0.128 2.710 - 6CAP O11 188 4.002 0.047 2.631 - 6CAP H80 189 4.064 0.411 2.439 - 6CAP H81 190 3.970 0.369 2.584 - 6CAP H82 191 3.980 0.253 2.446 - 6CAP H83 192 4.269 0.459 2.521 - 6CAP H84 193 4.346 0.347 2.637 - 6CAP H85 194 4.211 0.449 2.688 - 6CAP H86 195 4.183 0.097 2.442 - 6CAP H87 196 4.267 0.242 2.391 - 6CAP H88 197 4.332 0.145 2.521 - 4.30618 4.30618 4.30618 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 289400.0 - 197 - 1TET C1 1 3.841 0.874 3.016 - 1TET O1 2 3.955 0.850 3.065 - 1TET C2 3 3.833 0.979 2.908 - 1TET C3 4 3.711 1.015 2.849 - 1TET C4 5 3.705 1.103 2.745 - 1TET C5 6 3.818 1.156 2.690 - 1TET C6 7 3.817 1.257 2.587 - 1TET C7 8 3.892 1.251 2.463 - 1TET C8 9 3.890 1.360 2.378 - 1TET C9 10 3.830 1.484 2.411 - 1TET O2 11 3.825 1.586 2.317 - 1TET C10 12 3.810 1.725 2.365 - 1TET C11 13 3.770 1.495 2.541 - 1TET C12 14 3.760 1.381 2.618 - 1TET C13 15 3.962 1.123 2.423 - 1TET C14 16 4.094 1.127 2.365 - 1TET C15 17 4.162 1.010 2.334 - 1TET C16 18 4.105 0.884 2.365 - 1TET C17 19 3.969 0.880 2.410 - 1TET C18 20 3.903 0.996 2.439 - 1TET C19 21 3.898 0.746 2.410 - 1TET N1 22 3.776 0.762 2.345 - 1TET C20 23 3.879 0.701 2.556 - 1TET C21 24 3.941 1.116 2.743 - 1TET C22 25 3.952 1.032 2.853 - 1TET H1 26 3.621 0.966 2.885 - 1TET H2 27 3.608 1.122 2.698 - 1TET H3 28 3.934 1.348 2.280 - 1TET H4 29 3.801 1.787 2.274 - 1TET H5 30 3.897 1.747 2.425 - 1TET H6 31 3.716 1.741 2.419 - 1TET H7 32 3.721 1.586 2.572 - 1TET H8 33 3.717 1.396 2.718 - 1TET H9 34 4.153 1.217 2.347 - 1TET H10 35 4.256 1.027 2.284 - 1TET H11 36 4.165 0.795 2.349 - 1TET H12 37 3.801 0.988 2.477 - 1TET H13 38 3.967 0.675 2.363 - 1TET H14 39 3.698 0.759 2.411 - 1TET H15 40 3.809 0.766 2.612 - 1TET H16 41 3.972 0.708 2.611 - 1TET H17 42 3.837 0.600 2.562 - 1TET H18 43 4.029 1.162 2.696 - 1TET H19 44 4.050 1.003 2.889 - 2TET C23 45 3.749 0.747 2.210 - 2TET O3 46 3.843 0.719 2.132 - 2TET C24 47 3.610 0.733 2.169 - 2TET C25 48 3.508 0.803 2.233 - 2TET C26 49 3.377 0.781 2.189 - 2TET C27 50 3.344 0.694 2.089 - 2TET C28 51 3.201 0.670 2.047 - 2TET C29 52 3.092 0.636 2.134 - 2TET C30 53 2.959 0.638 2.085 - 2TET C31 54 2.927 0.668 1.950 - 2TET O4 55 2.796 0.663 1.912 - 2TET C32 56 2.775 0.599 1.789 - 2TET C33 57 3.039 0.687 1.862 - 2TET C34 58 3.166 0.688 1.911 - 2TET C35 59 3.115 0.605 2.275 - 2TET C36 60 3.025 0.647 2.376 - 2TET C37 61 3.050 0.624 2.510 - 2TET C38 62 3.161 0.539 2.546 - 2TET C39 63 3.252 0.493 2.448 - 2TET C40 64 3.226 0.520 2.315 - 2TET C41 65 3.358 0.388 2.483 - 2TET N2 66 3.451 0.357 2.374 - 2TET C42 67 3.278 0.266 2.513 - 2TET C43 68 3.446 0.622 2.020 - 2TET C44 69 3.575 0.641 2.062 - 2TET H20 70 3.520 0.874 2.314 - 2TET H21 71 3.299 0.831 2.247 - 2TET H22 72 2.873 0.613 2.147 - 2TET H23 73 2.836 0.637 1.705 - 2TET H24 74 2.672 0.610 1.754 - 2TET H25 75 2.788 0.491 1.798 - 2TET H26 76 3.026 0.703 1.756 - 2TET H27 77 3.249 0.711 1.844 - 2TET H28 78 2.941 0.708 2.346 - 2TET H29 79 2.986 0.655 2.592 - 2TET H30 80 3.171 0.512 2.650 - 2TET H31 81 3.288 0.481 2.234 - 2TET H32 82 3.406 0.428 2.573 - 2TET H33 83 3.436 0.265 2.336 - 2TET H34 84 3.224 0.275 2.608 - 2TET H35 85 3.349 0.183 2.524 - 2TET H36 86 3.201 0.241 2.439 - 2TET H37 87 3.416 0.558 1.937 - 2TET H38 88 3.652 0.578 2.020 - 3TET C45 89 3.584 0.403 2.366 - 3TET O5 90 3.610 0.504 2.439 - 3TET C46 91 3.680 0.350 2.266 - 3TET C47 92 3.641 0.256 2.168 - 3TET C48 93 3.731 0.217 2.067 - 3TET C49 94 3.865 0.262 2.072 - 3TET C50 95 3.962 0.215 1.970 - 3TET C51 96 3.979 0.078 1.935 - 3TET C52 97 4.061 0.044 1.827 - 3TET C53 98 4.128 0.147 1.753 - 3TET O6 99 4.205 0.113 1.647 - 3TET C54 100 4.219 0.202 1.540 - 3TET C55 101 4.116 0.277 1.789 - 3TET C56 102 4.034 0.309 1.900 - 3TET C57 103 3.913 -0.030 2.005 - 3TET C58 104 3.825 -0.123 1.946 - 3TET C59 105 3.768 -0.223 2.021 - 3TET C60 106 3.795 -0.239 2.156 - 3TET C61 107 3.884 -0.150 2.218 - 3TET C62 108 3.940 -0.050 2.140 - 3TET C63 109 3.905 -0.165 2.365 - 3TET N3 110 3.828 -0.064 2.438 - 3TET C64 111 4.049 -0.151 2.407 - 3TET C65 112 3.902 0.358 2.172 - 3TET C66 113 3.813 0.400 2.266 - 3TET H39 114 3.536 0.228 2.161 - 3TET H40 115 3.697 0.156 1.984 - 3TET H41 116 4.078 -0.057 1.793 - 3TET H42 117 4.294 0.279 1.552 - 3TET H43 118 4.121 0.246 1.519 - 3TET H44 119 4.257 0.149 1.451 - 3TET H45 120 4.171 0.358 1.744 - 3TET H46 121 4.025 0.412 1.933 - 3TET H47 122 3.803 -0.112 1.841 - 3TET H48 123 3.698 -0.288 1.969 - 3TET H49 124 3.738 -0.317 2.205 - 3TET H50 125 4.012 0.019 2.185 - 3TET H51 126 3.868 -0.263 2.394 - 3TET H52 127 3.886 0.005 2.485 - 3TET H53 128 4.068 -0.188 2.508 - 3TET H54 129 4.076 -0.045 2.403 - 3TET H55 130 4.101 -0.211 2.331 - 3TET H56 131 4.001 0.403 2.164 - 3TET H57 132 3.843 0.480 2.334 - 4TET C67 133 3.710 -0.089 2.496 - 4TET O7 134 3.656 -0.199 2.476 - 4TET C68 135 3.653 0.007 2.593 - 4TET C69 136 3.554 -0.033 2.692 - 4TET C70 137 3.490 0.064 2.770 - 4TET C71 138 3.527 0.203 2.759 - 4TET C72 139 3.459 0.307 2.844 - 4TET C73 140 3.526 0.410 2.908 - 4TET C74 141 3.449 0.505 2.975 - 4TET C75 142 3.309 0.510 2.988 - 4TET O8 143 3.238 0.600 3.066 - 4TET C76 144 3.299 0.692 3.160 - 4TET C77 145 3.245 0.404 2.922 - 4TET C78 146 3.315 0.307 2.851 - 4TET C79 147 3.674 0.431 2.911 - 4TET C80 148 3.722 0.550 2.870 - 4TET C81 149 3.857 0.580 2.854 - 4TET C82 150 3.943 0.470 2.879 - 4TET C83 151 3.899 0.347 2.927 - 4TET C84 152 3.760 0.325 2.941 - 4TET C85 153 3.997 0.229 2.950 - 4TET N4 154 3.977 0.137 2.836 - 4TET C86 155 3.974 0.166 3.088 - 4TET C87 156 3.631 0.234 2.665 - 4TET C88 157 3.688 0.144 2.587 - 4TET H58 158 3.532 -0.139 2.690 - 4TET H59 159 3.419 0.023 2.842 - 4TET H60 160 3.496 0.583 3.033 - 4TET H61 161 3.370 0.639 3.225 - 4TET H62 162 3.214 0.735 3.216 - 4TET H63 163 3.352 0.771 3.107 - 4TET H64 164 3.137 0.398 2.939 - 4TET H65 165 3.253 0.227 2.813 - 4TET H66 166 3.649 0.629 2.860 - 4TET H67 167 3.896 0.675 2.821 - 4TET H68 168 4.049 0.489 2.864 - 4TET H69 169 3.716 0.228 2.962 - 4TET H70 170 4.104 0.256 2.954 - 4TET H71 171 3.897 0.074 2.827 - 4TET H72 172 3.966 0.248 3.159 - 4TET H73 173 4.056 0.100 3.116 - 4TET H74 174 3.876 0.115 3.078 - 4TET H75 175 3.654 0.340 2.656 - 4TET H76 176 3.765 0.181 2.520 - 5CAP C89 177 3.731 0.743 3.175 - 5CAP O9 178 3.726 0.809 3.050 - 5CAP H77 179 3.762 0.807 3.257 - 5CAP H78 180 3.801 0.659 3.169 - 5CAP H79 181 3.634 0.695 3.190 - 6CAP C90 182 4.099 0.316 2.474 - 6CAP C91 183 4.198 0.282 2.584 - 6CAP C92 184 4.283 0.410 2.621 - 6CAP C93 185 4.292 0.176 2.538 - 6CAP O10 186 4.147 0.241 2.708 - 6CAP C94 187 4.040 0.158 2.715 - 6CAP O11 188 3.995 0.084 2.627 - 6CAP H80 189 4.140 0.382 2.397 - 6CAP H81 190 4.015 0.367 2.522 - 6CAP H82 191 4.051 0.231 2.425 - 6CAP H83 192 4.216 0.484 2.666 - 6CAP H84 193 4.325 0.451 2.529 - 6CAP H85 194 4.366 0.391 2.689 - 6CAP H86 195 4.386 0.183 2.593 - 6CAP H87 196 4.244 0.077 2.552 - 6CAP H88 197 4.314 0.194 2.432 - 4.31748 4.31748 4.31748 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290000.0 - 197 - 1TET C1 1 3.604 1.047 2.061 - 1TET O1 2 3.489 1.067 2.033 - 1TET C2 3 3.647 1.086 2.191 - 1TET C3 4 3.562 1.125 2.294 - 1TET C4 5 3.609 1.169 2.417 - 1TET C5 6 3.746 1.183 2.439 - 1TET C6 7 3.796 1.244 2.563 - 1TET C7 8 3.916 1.201 2.626 - 1TET C8 9 3.970 1.279 2.733 - 1TET C9 10 3.907 1.396 2.778 - 1TET O2 11 3.973 1.460 2.882 - 1TET C10 12 3.906 1.574 2.940 - 1TET C11 13 3.783 1.433 2.720 - 1TET C12 14 3.732 1.358 2.610 - 1TET C13 15 3.984 1.084 2.593 - 1TET C14 16 4.122 1.104 2.556 - 1TET C15 17 4.197 0.995 2.528 - 1TET C16 18 4.138 0.865 2.512 - 1TET C17 19 4.003 0.845 2.540 - 1TET C18 20 3.925 0.956 2.578 - 1TET C19 21 3.942 0.706 2.526 - 1TET N1 22 3.811 0.706 2.460 - 1TET C20 23 3.932 0.648 2.665 - 1TET C21 24 3.837 1.151 2.334 - 1TET C22 25 3.784 1.103 2.213 - 1TET H1 26 3.455 1.114 2.284 - 1TET H2 27 3.539 1.197 2.496 - 1TET H3 28 4.066 1.252 2.777 - 1TET H4 29 3.977 1.633 2.999 - 1TET H5 30 3.823 1.539 3.001 - 1TET H6 31 3.877 1.645 2.862 - 1TET H7 32 3.733 1.528 2.738 - 1TET H8 33 3.649 1.401 2.555 - 1TET H9 34 4.171 1.200 2.561 - 1TET H10 35 4.303 1.005 2.509 - 1TET H11 36 4.207 0.787 2.482 - 1TET H12 37 3.821 0.944 2.605 - 1TET H13 38 4.005 0.641 2.467 - 1TET H14 39 3.726 0.683 2.509 - 1TET H15 40 4.036 0.634 2.697 - 1TET H16 41 3.865 0.561 2.668 - 1TET H17 42 3.884 0.719 2.732 - 1TET H18 43 3.943 1.160 2.350 - 1TET H19 44 3.859 1.077 2.139 - 2TET C23 45 3.791 0.721 2.322 - 2TET O3 46 3.887 0.714 2.249 - 2TET C24 47 3.653 0.727 2.268 - 2TET C25 48 3.633 0.696 2.132 - 2TET C26 49 3.505 0.707 2.084 - 2TET C27 50 3.400 0.744 2.164 - 2TET C28 51 3.260 0.750 2.101 - 2TET C29 52 3.145 0.702 2.173 - 2TET C30 53 3.025 0.691 2.106 - 2TET C31 54 3.004 0.731 1.972 - 2TET O4 55 2.880 0.710 1.912 - 2TET C32 56 2.846 0.763 1.788 - 2TET C33 57 3.116 0.784 1.909 - 2TET C34 58 3.243 0.799 1.970 - 2TET C35 59 3.144 0.653 2.313 - 2TET C36 60 3.052 0.707 2.399 - 2TET C37 61 3.054 0.670 2.529 - 2TET C38 62 3.147 0.566 2.568 - 2TET C39 63 3.228 0.499 2.482 - 2TET C40 64 3.225 0.544 2.347 - 2TET C41 65 3.319 0.389 2.515 - 2TET N2 66 3.436 0.380 2.431 - 2TET C42 67 3.257 0.256 2.498 - 2TET C43 68 3.422 0.794 2.286 - 2TET C44 69 3.549 0.786 2.341 - 2TET H20 70 3.706 0.647 2.068 - 2TET H21 71 3.488 0.678 1.981 - 2TET H22 72 2.939 0.651 2.160 - 2TET H23 73 2.739 0.755 1.765 - 2TET H24 74 2.897 0.712 1.707 - 2TET H25 75 2.872 0.870 1.786 - 2TET H26 76 3.111 0.817 1.805 - 2TET H27 77 3.324 0.836 1.907 - 2TET H28 78 2.986 0.787 2.370 - 2TET H29 79 2.980 0.710 2.597 - 2TET H30 80 3.153 0.532 2.671 - 2TET H31 81 3.283 0.505 2.264 - 2TET H32 82 3.345 0.398 2.621 - 2TET H33 83 3.423 0.314 2.354 - 2TET H34 84 3.248 0.223 2.394 - 2TET H35 85 3.160 0.247 2.547 - 2TET H36 86 3.323 0.181 2.541 - 2TET H37 87 3.337 0.831 2.342 - 2TET H38 88 3.554 0.817 2.445 - 3TET C45 89 3.563 0.428 2.452 - 3TET O5 90 3.584 0.497 2.555 - 3TET C46 91 3.673 0.382 2.357 - 3TET C47 92 3.807 0.398 2.390 - 3TET C48 93 3.915 0.385 2.298 - 3TET C49 94 3.882 0.343 2.169 - 3TET C50 95 3.988 0.326 2.068 - 3TET C51 96 4.009 0.212 1.991 - 3TET C52 97 4.101 0.221 1.885 - 3TET C53 98 4.166 0.340 1.846 - 3TET O6 99 4.247 0.323 1.740 - 3TET C54 100 4.281 0.440 1.667 - 3TET C55 101 4.140 0.452 1.920 - 3TET C56 102 4.058 0.448 2.036 - 3TET C57 103 3.943 0.081 2.013 - 3TET C58 104 3.893 0.002 1.908 - 3TET C59 105 3.838 -0.121 1.938 - 3TET C60 106 3.831 -0.169 2.067 - 3TET C61 107 3.885 -0.090 2.174 - 3TET C62 108 3.940 0.036 2.144 - 3TET C63 109 3.883 -0.147 2.316 - 3TET N3 110 3.813 -0.061 2.411 - 3TET C64 111 4.031 -0.156 2.357 - 3TET C65 112 3.749 0.320 2.135 - 3TET C66 113 3.641 0.337 2.224 - 3TET H39 114 3.834 0.433 2.489 - 3TET H40 115 4.013 0.425 2.323 - 3TET H41 116 4.117 0.129 1.828 - 3TET H42 117 4.377 0.483 1.696 - 3TET H43 118 4.205 0.519 1.677 - 3TET H44 119 4.290 0.416 1.561 - 3TET H45 120 4.184 0.546 1.889 - 3TET H46 121 4.038 0.536 2.096 - 3TET H47 122 3.902 0.021 1.802 - 3TET H48 123 3.789 -0.181 1.860 - 3TET H49 124 3.787 -0.266 2.082 - 3TET H50 125 3.975 0.102 2.223 - 3TET H51 126 3.837 -0.246 2.310 - 3TET H52 127 3.865 0.016 2.453 - 3TET H53 128 4.081 -0.219 2.282 - 3TET H54 129 4.025 -0.211 2.451 - 3TET H55 130 4.073 -0.056 2.367 - 3TET H56 131 3.728 0.290 2.033 - 3TET H57 132 3.538 0.326 2.193 - 4TET C67 133 3.687 -0.085 2.466 - 4TET O7 134 3.621 -0.166 2.404 - 4TET C68 135 3.624 -0.006 2.571 - 4TET C69 136 3.521 -0.060 2.652 - 4TET C70 137 3.466 0.021 2.752 - 4TET C71 138 3.504 0.160 2.767 - 4TET C72 139 3.439 0.242 2.872 - 4TET C73 140 3.512 0.322 2.967 - 4TET C74 141 3.443 0.390 3.066 - 4TET C75 142 3.304 0.383 3.075 - 4TET O8 143 3.243 0.452 3.179 - 4TET C76 144 3.100 0.433 3.206 - 4TET C77 145 3.236 0.310 2.976 - 4TET C78 146 3.299 0.238 2.883 - 4TET C79 147 3.661 0.325 2.979 - 4TET C80 148 3.739 0.442 2.977 - 4TET C81 149 3.877 0.434 2.970 - 4TET C82 150 3.943 0.310 2.974 - 4TET C83 151 3.864 0.187 2.977 - 4TET C84 152 3.723 0.200 2.978 - 4TET C85 153 3.935 0.058 2.944 - 4TET N4 154 3.920 0.036 2.801 - 4TET C86 155 3.870 -0.054 3.017 - 4TET C87 156 3.608 0.209 2.692 - 4TET C88 157 3.671 0.126 2.600 - 4TET H58 158 3.499 -0.165 2.635 - 4TET H59 159 3.406 -0.025 2.830 - 4TET H60 160 3.493 0.456 3.136 - 4TET H61 161 3.041 0.452 3.115 - 4TET H62 162 3.074 0.496 3.291 - 4TET H63 163 3.073 0.328 3.227 - 4TET H64 164 3.127 0.308 2.978 - 4TET H65 165 3.241 0.181 2.813 - 4TET H66 166 3.682 0.534 2.970 - 4TET H67 167 3.942 0.520 2.959 - 4TET H68 168 4.050 0.305 2.965 - 4TET H69 169 3.654 0.117 2.982 - 4TET H70 170 4.039 0.064 2.978 - 4TET H71 171 3.825 0.046 2.765 - 4TET H72 172 3.869 -0.028 3.123 - 4TET H73 173 3.933 -0.143 3.006 - 4TET H74 174 3.765 -0.072 2.990 - 4TET H75 175 3.637 0.314 2.705 - 4TET H76 176 3.756 0.167 2.546 - 5CAP C89 177 3.652 0.959 1.847 - 5CAP O9 178 3.699 1.013 1.965 - 5CAP H77 179 3.734 0.931 1.780 - 5CAP H78 180 3.584 1.031 1.797 - 5CAP H79 181 3.592 0.872 1.871 - 6CAP C90 182 4.342 0.236 2.806 - 6CAP C91 183 4.240 0.177 2.697 - 6CAP C92 184 4.314 0.071 2.618 - 6CAP C93 185 4.196 0.300 2.608 - 6CAP O10 186 4.132 0.119 2.771 - 6CAP C94 187 4.015 0.081 2.716 - 6CAP O11 188 3.991 0.066 2.599 - 6CAP H80 189 4.362 0.151 2.873 - 6CAP H81 190 4.304 0.323 2.862 - 6CAP H82 191 4.434 0.273 2.761 - 6CAP H83 192 4.257 0.031 2.534 - 6CAP H84 193 4.350 -0.011 2.681 - 6CAP H85 194 4.400 0.122 2.573 - 6CAP H86 195 4.134 0.257 2.529 - 6CAP H87 196 4.134 0.372 2.664 - 6CAP H88 197 4.282 0.349 2.565 - 4.32442 4.32442 4.32442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290800.0 - 197 - 1TET C1 1 3.506 1.156 2.138 - 1TET O1 2 3.387 1.149 2.122 - 1TET C2 3 3.562 1.188 2.272 - 1TET C3 4 3.701 1.218 2.295 - 1TET C4 5 3.745 1.262 2.418 - 1TET C5 6 3.652 1.256 2.528 - 1TET C6 7 3.704 1.294 2.667 - 1TET C7 8 3.821 1.242 2.729 - 1TET C8 9 3.866 1.291 2.850 - 1TET C9 10 3.792 1.385 2.924 - 1TET O2 11 3.831 1.414 3.049 - 1TET C10 12 3.780 1.533 3.112 - 1TET C11 13 3.676 1.439 2.864 - 1TET C12 14 3.629 1.389 2.738 - 1TET C13 15 3.896 1.130 2.660 - 1TET C14 16 4.033 1.145 2.636 - 1TET C15 17 4.106 1.036 2.595 - 1TET C16 18 4.047 0.917 2.566 - 1TET C17 19 3.909 0.904 2.574 - 1TET C18 20 3.829 1.008 2.620 - 1TET C19 21 3.850 0.769 2.539 - 1TET N1 22 3.738 0.777 2.447 - 1TET C20 23 3.801 0.707 2.672 - 1TET C21 24 3.515 1.238 2.503 - 1TET C22 25 3.474 1.207 2.378 - 1TET H1 26 3.769 1.219 2.211 - 1TET H2 27 3.851 1.282 2.433 - 1TET H3 28 3.958 1.262 2.899 - 1TET H4 29 3.833 1.563 3.202 - 1TET H5 30 3.676 1.519 3.146 - 1TET H6 31 3.772 1.619 3.045 - 1TET H7 32 3.615 1.509 2.921 - 1TET H8 33 3.536 1.431 2.700 - 1TET H9 34 4.084 1.240 2.651 - 1TET H10 35 4.213 1.048 2.587 - 1TET H11 36 4.112 0.836 2.531 - 1TET H12 37 3.722 0.998 2.631 - 1TET H13 38 3.931 0.706 2.501 - 1TET H14 39 3.641 0.764 2.477 - 1TET H15 40 3.759 0.608 2.649 - 1TET H16 41 3.718 0.765 2.715 - 1TET H17 42 3.882 0.703 2.743 - 1TET H18 43 3.443 1.254 2.581 - 1TET H19 44 3.367 1.199 2.362 - 2TET C23 45 3.748 0.756 2.311 - 2TET O3 46 3.860 0.746 2.258 - 2TET C24 47 3.622 0.734 2.238 - 2TET C25 48 3.612 0.646 2.131 - 2TET C26 49 3.495 0.634 2.055 - 2TET C27 50 3.383 0.712 2.097 - 2TET C28 51 3.260 0.706 2.018 - 2TET C29 52 3.135 0.657 2.069 - 2TET C30 53 3.024 0.645 1.977 - 2TET C31 54 3.034 0.687 1.841 - 2TET O4 55 2.925 0.676 1.763 - 2TET C32 56 2.932 0.724 1.619 - 2TET C33 57 3.160 0.728 1.792 - 2TET C34 58 3.265 0.737 1.882 - 2TET C35 59 3.112 0.621 2.209 - 2TET C36 60 3.001 0.671 2.272 - 2TET C37 61 2.976 0.629 2.405 - 2TET C38 62 3.068 0.541 2.468 - 2TET C39 63 3.177 0.491 2.401 - 2TET C40 64 3.193 0.525 2.266 - 2TET C41 65 3.264 0.388 2.466 - 2TET N2 66 3.383 0.353 2.393 - 2TET C42 67 3.187 0.256 2.480 - 2TET C43 68 3.389 0.793 2.213 - 2TET C44 69 3.508 0.812 2.276 - 2TET H20 70 3.699 0.583 2.110 - 2TET H21 71 3.489 0.555 1.981 - 2TET H22 72 2.926 0.614 2.010 - 2TET H23 73 3.002 0.665 1.559 - 2TET H24 74 2.968 0.827 1.606 - 2TET H25 75 2.838 0.703 1.567 - 2TET H26 76 3.182 0.763 1.692 - 2TET H27 77 3.358 0.780 1.845 - 2TET H28 78 2.938 0.741 2.217 - 2TET H29 79 2.896 0.669 2.468 - 2TET H30 80 3.059 0.518 2.573 - 2TET H31 81 3.268 0.480 2.203 - 2TET H32 82 3.280 0.419 2.569 - 2TET H33 83 3.367 0.310 2.302 - 2TET H34 84 3.098 0.263 2.541 - 2TET H35 85 3.252 0.177 2.521 - 2TET H36 86 3.163 0.227 2.377 - 2TET H37 87 3.301 0.848 2.244 - 2TET H38 88 3.507 0.872 2.366 - 3TET C45 89 3.505 0.414 2.413 - 3TET O5 90 3.514 0.490 2.510 - 3TET C46 91 3.614 0.385 2.328 - 3TET C47 92 3.599 0.312 2.214 - 3TET C48 93 3.703 0.297 2.125 - 3TET C49 94 3.833 0.345 2.153 - 3TET C50 95 3.937 0.333 2.048 - 3TET C51 96 3.961 0.217 1.970 - 3TET C52 97 4.047 0.217 1.864 - 3TET C53 98 4.123 0.325 1.826 - 3TET O6 99 4.210 0.310 1.722 - 3TET C54 100 4.339 0.357 1.742 - 3TET C55 101 4.108 0.439 1.903 - 3TET C56 102 4.020 0.445 2.015 - 3TET C57 103 3.895 0.089 1.998 - 3TET C58 104 3.821 0.026 1.896 - 3TET C59 105 3.751 -0.090 1.921 - 3TET C60 106 3.755 -0.145 2.045 - 3TET C61 107 3.813 -0.082 2.157 - 3TET C62 108 3.891 0.036 2.129 - 3TET C63 109 3.800 -0.144 2.295 - 3TET N3 110 3.798 -0.043 2.399 - 3TET C64 111 3.927 -0.240 2.300 - 3TET C65 112 3.854 0.410 2.273 - 3TET C66 113 3.747 0.430 2.359 - 3TET H39 114 3.512 0.252 2.190 - 3TET H40 115 3.677 0.236 2.040 - 3TET H41 116 4.063 0.129 1.803 - 3TET H42 117 4.345 0.463 1.717 - 3TET H43 118 4.405 0.308 1.669 - 3TET H44 119 4.370 0.330 1.843 - 3TET H45 120 4.165 0.529 1.886 - 3TET H46 121 4.003 0.537 2.070 - 3TET H47 122 3.810 0.075 1.799 - 3TET H48 123 3.697 -0.146 1.847 - 3TET H49 124 3.700 -0.235 2.069 - 3TET H50 125 3.940 0.095 2.206 - 3TET H51 126 3.713 -0.205 2.317 - 3TET H52 127 3.876 -0.043 2.463 - 3TET H53 128 3.940 -0.272 2.404 - 3TET H54 129 4.010 -0.188 2.252 - 3TET H55 130 3.916 -0.328 2.236 - 3TET H56 131 3.952 0.448 2.301 - 3TET H57 132 3.759 0.495 2.446 - 4TET C67 133 3.678 0.012 2.450 - 4TET O7 134 3.575 -0.045 2.421 - 4TET C68 135 3.677 0.111 2.555 - 4TET C69 136 3.793 0.188 2.580 - 4TET C70 137 3.786 0.279 2.686 - 4TET C71 138 3.671 0.301 2.768 - 4TET C72 139 3.661 0.403 2.867 - 4TET C73 140 3.758 0.429 2.969 - 4TET C74 141 3.746 0.547 3.051 - 4TET C75 142 3.637 0.632 3.043 - 4TET O8 143 3.635 0.735 3.140 - 4TET C76 144 3.508 0.792 3.157 - 4TET C77 145 3.543 0.611 2.945 - 4TET C78 146 3.556 0.497 2.859 - 4TET C79 147 3.877 0.345 2.990 - 4TET C80 148 4.006 0.403 3.004 - 4TET C81 149 4.118 0.329 3.015 - 4TET C82 150 4.109 0.191 3.006 - 4TET C83 151 3.981 0.131 3.002 - 4TET C84 152 3.865 0.207 2.989 - 4TET C85 153 3.976 -0.028 2.993 - 4TET N4 154 3.945 -0.048 2.852 - 4TET C86 155 3.858 -0.090 3.075 - 4TET C87 156 3.559 0.226 2.735 - 4TET C88 157 3.558 0.134 2.634 - 4TET H58 158 3.886 0.181 2.524 - 4TET H59 159 3.878 0.335 2.700 - 4TET H60 160 3.813 0.569 3.132 - 4TET H61 161 3.462 0.830 3.066 - 4TET H62 162 3.523 0.870 3.233 - 4TET H63 163 3.445 0.715 3.204 - 4TET H64 164 3.458 0.674 2.923 - 4TET H65 165 3.500 0.499 2.766 - 4TET H66 166 4.012 0.511 3.004 - 4TET H67 167 4.217 0.374 3.018 - 4TET H68 168 4.205 0.139 3.002 - 4TET H69 169 3.767 0.162 2.980 - 4TET H70 170 4.068 -0.071 3.031 - 4TET H71 171 3.852 -0.021 2.819 - 4TET H72 172 3.758 -0.046 3.068 - 4TET H73 173 3.875 -0.083 3.182 - 4TET H74 174 3.848 -0.198 3.057 - 4TET H75 175 3.471 0.240 2.796 - 4TET H76 176 3.469 0.081 2.604 - 5CAP C89 177 3.551 1.102 1.913 - 5CAP O9 178 3.599 1.145 2.043 - 5CAP H77 179 3.457 1.152 1.893 - 5CAP H78 180 3.534 0.994 1.909 - 5CAP H79 181 3.624 1.126 1.835 - 6CAP C90 182 4.232 -0.275 2.606 - 6CAP C91 183 4.256 -0.145 2.690 - 6CAP C92 184 4.289 -0.027 2.604 - 6CAP C93 185 4.382 -0.175 2.783 - 6CAP O10 186 4.159 -0.114 2.788 - 6CAP C94 187 4.031 -0.085 2.751 - 6CAP O11 188 3.981 -0.088 2.639 - 6CAP H80 189 4.309 -0.295 2.531 - 6CAP H81 190 4.141 -0.274 2.547 - 6CAP H82 191 4.220 -0.356 2.679 - 6CAP H83 192 4.333 0.050 2.669 - 6CAP H84 193 4.206 0.013 2.546 - 6CAP H85 194 4.366 -0.054 2.531 - 6CAP H86 195 4.390 -0.094 2.856 - 6CAP H87 196 4.377 -0.265 2.845 - 6CAP H88 197 4.469 -0.186 2.717 - 4.33614 4.33614 4.33614 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 291000.0 - 197 - 1TET C1 1 3.554 1.033 2.035 - 1TET O1 2 3.440 1.015 1.995 - 1TET C2 3 3.566 1.110 2.163 - 1TET C3 4 3.457 1.123 2.252 - 1TET C4 5 3.469 1.198 2.370 - 1TET C5 6 3.593 1.251 2.406 - 1TET C6 7 3.604 1.335 2.527 - 1TET C7 8 3.708 1.327 2.627 - 1TET C8 9 3.710 1.420 2.734 - 1TET C9 10 3.619 1.525 2.737 - 1TET O2 11 3.621 1.617 2.840 - 1TET C10 12 3.741 1.696 2.847 - 1TET C11 13 3.520 1.532 2.647 - 1TET C12 14 3.509 1.439 2.544 - 1TET C13 15 3.816 1.226 2.618 - 1TET C14 16 3.949 1.264 2.633 - 1TET C15 17 4.049 1.166 2.619 - 1TET C16 18 4.015 1.030 2.599 - 1TET C17 19 3.885 0.990 2.586 - 1TET C18 20 3.783 1.094 2.595 - 1TET C19 21 3.852 0.848 2.552 - 1TET N1 22 3.736 0.837 2.463 - 1TET C20 23 3.817 0.767 2.677 - 1TET C21 24 3.706 1.235 2.319 - 1TET C22 25 3.688 1.166 2.198 - 1TET H1 26 3.362 1.077 2.225 - 1TET H2 27 3.383 1.212 2.433 - 1TET H3 28 3.782 1.406 2.813 - 1TET H4 29 3.736 1.775 2.771 - 1TET H5 30 3.830 1.634 2.831 - 1TET H6 31 3.736 1.734 2.949 - 1TET H7 32 3.450 1.614 2.648 - 1TET H8 33 3.425 1.461 2.479 - 1TET H9 34 3.969 1.368 2.654 - 1TET H10 35 4.153 1.193 2.634 - 1TET H11 36 4.092 0.954 2.602 - 1TET H12 37 3.676 1.073 2.591 - 1TET H13 38 3.942 0.803 2.510 - 1TET H14 39 3.655 0.811 2.519 - 1TET H15 40 3.903 0.762 2.743 - 1TET H16 41 3.786 0.667 2.645 - 1TET H17 42 3.740 0.820 2.733 - 1TET H18 43 3.799 1.288 2.341 - 1TET H19 44 3.769 1.165 2.126 - 2TET C23 45 3.735 0.784 2.332 - 2TET O3 46 3.844 0.763 2.273 - 2TET C24 47 3.607 0.754 2.257 - 2TET C25 48 3.610 0.694 2.127 - 2TET C26 49 3.493 0.663 2.058 - 2TET C27 50 3.368 0.688 2.116 - 2TET C28 51 3.246 0.668 2.036 - 2TET C29 52 3.126 0.629 2.090 - 2TET C30 53 3.011 0.623 2.013 - 2TET C31 54 3.011 0.657 1.873 - 2TET O4 55 2.900 0.656 1.793 - 2TET C32 56 2.929 0.623 1.655 - 2TET C33 57 3.135 0.702 1.820 - 2TET C34 58 3.249 0.707 1.899 - 2TET C35 59 3.104 0.593 2.234 - 2TET C36 60 3.007 0.658 2.316 - 2TET C37 61 2.986 0.620 2.447 - 2TET C38 62 3.064 0.524 2.504 - 2TET C39 63 3.170 0.464 2.432 - 2TET C40 64 3.182 0.490 2.295 - 2TET C41 65 3.261 0.371 2.506 - 2TET N2 66 3.392 0.352 2.433 - 2TET C42 67 3.196 0.232 2.522 - 2TET C43 68 3.361 0.748 2.245 - 2TET C44 69 3.479 0.784 2.311 - 2TET H20 70 3.707 0.674 2.081 - 2TET H21 71 3.496 0.630 1.954 - 2TET H22 72 2.915 0.602 2.061 - 2TET H23 73 2.844 0.568 1.611 - 2TET H24 74 3.023 0.569 1.646 - 2TET H25 75 2.928 0.718 1.602 - 2TET H26 76 3.150 0.730 1.716 - 2TET H27 77 3.345 0.742 1.862 - 2TET H28 78 2.959 0.743 2.268 - 2TET H29 79 2.911 0.661 2.514 - 2TET H30 80 3.039 0.496 2.605 - 2TET H31 81 3.263 0.446 2.238 - 2TET H32 82 3.272 0.414 2.606 - 2TET H33 83 3.398 0.294 2.349 - 2TET H34 84 3.237 0.175 2.605 - 2TET H35 85 3.200 0.170 2.432 - 2TET H36 86 3.090 0.239 2.545 - 2TET H37 87 3.268 0.790 2.284 - 2TET H38 88 3.472 0.843 2.402 - 3TET C45 89 3.504 0.431 2.448 - 3TET O5 90 3.504 0.501 2.546 - 3TET C46 91 3.628 0.419 2.363 - 3TET C47 92 3.755 0.445 2.427 - 3TET C48 93 3.863 0.446 2.342 - 3TET C49 94 3.855 0.414 2.207 - 3TET C50 95 3.977 0.420 2.128 - 3TET C51 96 4.019 0.309 2.046 - 3TET C52 97 4.139 0.328 1.964 - 3TET C53 98 4.215 0.447 1.970 - 3TET O6 99 4.331 0.471 1.902 - 3TET C54 100 4.418 0.359 1.871 - 3TET C55 101 4.173 0.549 2.055 - 3TET C56 102 4.053 0.542 2.127 - 3TET C57 103 3.953 0.176 2.032 - 3TET C58 104 3.895 0.141 1.911 - 3TET C59 105 3.819 0.028 1.897 - 3TET C60 106 3.810 -0.060 2.003 - 3TET C61 107 3.860 -0.027 2.131 - 3TET C62 108 3.930 0.096 2.142 - 3TET C63 109 3.830 -0.116 2.252 - 3TET N3 110 3.816 -0.042 2.371 - 3TET C64 111 3.950 -0.212 2.277 - 3TET C65 112 3.733 0.381 2.148 - 3TET C66 113 3.621 0.388 2.226 - 3TET H39 114 3.760 0.467 2.533 - 3TET H40 115 3.963 0.473 2.377 - 3TET H41 116 4.166 0.249 1.894 - 3TET H42 117 4.517 0.403 1.858 - 3TET H43 118 4.387 0.317 1.776 - 3TET H44 119 4.412 0.281 1.947 - 3TET H45 120 4.223 0.645 2.061 - 3TET H46 121 4.031 0.630 2.185 - 3TET H47 122 3.925 0.202 1.825 - 3TET H48 123 3.764 0.008 1.804 - 3TET H49 124 3.753 -0.154 2.001 - 3TET H50 125 3.971 0.127 2.238 - 3TET H51 126 3.742 -0.177 2.234 - 3TET H52 127 3.891 -0.051 2.439 - 3TET H53 128 3.967 -0.270 2.186 - 3TET H54 129 3.932 -0.285 2.355 - 3TET H55 130 4.037 -0.152 2.304 - 3TET H56 131 3.734 0.356 2.042 - 3TET H57 132 3.523 0.378 2.180 - 4TET C67 133 3.703 0.024 2.413 - 4TET O7 134 3.610 0.039 2.335 - 4TET C68 135 3.706 0.110 2.529 - 4TET C69 136 3.589 0.153 2.596 - 4TET C70 137 3.597 0.239 2.709 - 4TET C71 138 3.719 0.283 2.761 - 4TET C72 139 3.718 0.379 2.877 - 4TET C73 140 3.803 0.371 2.988 - 4TET C74 141 3.811 0.476 3.081 - 4TET C75 142 3.727 0.587 3.078 - 4TET O8 143 3.731 0.692 3.168 - 4TET C76 144 3.810 0.673 3.294 - 4TET C77 145 3.639 0.594 2.972 - 4TET C78 146 3.636 0.489 2.873 - 4TET C79 147 3.883 0.250 3.007 - 4TET C80 148 4.016 0.252 3.044 - 4TET C81 149 4.089 0.138 3.076 - 4TET C82 150 4.028 0.012 3.062 - 4TET C83 151 3.898 0.005 3.023 - 4TET C84 152 3.822 0.124 3.007 - 4TET C85 153 3.844 -0.132 2.976 - 4TET N4 154 3.830 -0.140 2.829 - 4TET C86 155 3.718 -0.169 3.046 - 4TET C87 156 3.835 0.237 2.697 - 4TET C88 157 3.828 0.152 2.583 - 4TET H58 158 3.495 0.122 2.553 - 4TET H59 159 3.500 0.258 2.755 - 4TET H60 160 3.881 0.462 3.163 - 4TET H61 161 3.765 0.589 3.348 - 4TET H62 162 3.794 0.766 3.350 - 4TET H63 163 3.917 0.661 3.278 - 4TET H64 164 3.572 0.678 2.960 - 4TET H65 165 3.568 0.489 2.788 - 4TET H66 166 4.065 0.349 3.052 - 4TET H67 167 4.194 0.144 3.102 - 4TET H68 168 4.095 -0.072 3.076 - 4TET H69 169 3.719 0.120 2.973 - 4TET H70 170 3.921 -0.205 3.002 - 4TET H71 171 3.749 -0.101 2.780 - 4TET H72 172 3.739 -0.174 3.154 - 4TET H73 173 3.679 -0.264 3.007 - 4TET H74 174 3.638 -0.097 3.035 - 4TET H75 175 3.933 0.273 2.724 - 4TET H76 176 3.921 0.130 2.532 - 5CAP C89 177 3.654 0.920 1.849 - 5CAP O9 178 3.670 0.986 1.978 - 5CAP H77 179 3.640 0.996 1.771 - 5CAP H78 180 3.565 0.857 1.839 - 5CAP H79 181 3.739 0.856 1.821 - 6CAP C90 182 4.282 -0.253 2.803 - 6CAP C91 183 4.182 -0.167 2.722 - 6CAP C92 184 4.188 -0.222 2.572 - 6CAP C93 185 4.222 -0.017 2.727 - 6CAP O10 186 4.056 -0.206 2.792 - 6CAP C94 187 3.941 -0.152 2.744 - 6CAP O11 188 3.917 -0.129 2.626 - 6CAP H80 189 4.281 -0.230 2.910 - 6CAP H81 190 4.380 -0.221 2.764 - 6CAP H82 191 4.263 -0.357 2.776 - 6CAP H83 192 4.138 -0.319 2.557 - 6CAP H84 193 4.290 -0.231 2.537 - 6CAP H85 194 4.146 -0.151 2.501 - 6CAP H86 195 4.150 0.051 2.682 - 6CAP H87 196 4.233 0.015 2.832 - 6CAP H88 197 4.321 -0.008 2.682 - 4.32591 4.32591 4.32591 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 291800.0 - 197 - 1TET C1 1 3.392 1.150 2.230 - 1TET O1 2 3.271 1.137 2.254 - 1TET C2 3 3.488 1.183 2.346 - 1TET C3 4 3.627 1.203 2.331 - 1TET C4 5 3.711 1.244 2.435 - 1TET C5 6 3.654 1.265 2.559 - 1TET C6 7 3.741 1.323 2.666 - 1TET C7 8 3.874 1.275 2.697 - 1TET C8 9 3.952 1.347 2.787 - 1TET C9 10 3.904 1.458 2.854 - 1TET O2 11 3.990 1.518 2.941 - 1TET C10 12 3.942 1.640 2.996 - 1TET C11 13 3.772 1.504 2.829 - 1TET C12 14 3.691 1.432 2.736 - 1TET C13 15 3.931 1.164 2.625 - 1TET C14 16 4.062 1.176 2.571 - 1TET C15 17 4.119 1.074 2.503 - 1TET C16 18 4.054 0.953 2.483 - 1TET C17 19 3.927 0.934 2.533 - 1TET C18 20 3.861 1.046 2.599 - 1TET C19 21 3.858 0.800 2.501 - 1TET N1 22 3.758 0.826 2.401 - 1TET C20 23 3.798 0.740 2.620 - 1TET C21 24 3.517 1.240 2.582 - 1TET C22 25 3.428 1.195 2.477 - 1TET H1 26 3.678 1.184 2.237 - 1TET H2 27 3.816 1.254 2.414 - 1TET H3 28 4.052 1.314 2.813 - 1TET H4 29 4.012 1.663 3.078 - 1TET H5 30 3.844 1.634 3.042 - 1TET H6 31 3.936 1.721 2.923 - 1TET H7 32 3.722 1.588 2.875 - 1TET H8 33 3.595 1.475 2.708 - 1TET H9 34 4.122 1.264 2.589 - 1TET H10 35 4.216 1.078 2.456 - 1TET H11 36 4.097 0.871 2.427 - 1TET H12 37 3.754 1.039 2.622 - 1TET H13 38 3.932 0.728 2.462 - 1TET H14 39 3.661 0.839 2.431 - 1TET H15 40 3.732 0.810 2.671 - 1TET H16 41 3.866 0.711 2.701 - 1TET H17 42 3.736 0.653 2.597 - 1TET H18 43 3.491 1.263 2.684 - 1TET H19 44 3.321 1.199 2.492 - 2TET C23 45 3.760 0.762 2.281 - 2TET O3 46 3.870 0.745 2.226 - 2TET C24 47 3.630 0.738 2.208 - 2TET C25 48 3.627 0.644 2.102 - 2TET C26 49 3.509 0.624 2.030 - 2TET C27 50 3.390 0.685 2.078 - 2TET C28 51 3.259 0.655 2.004 - 2TET C29 52 3.133 0.626 2.062 - 2TET C30 53 3.024 0.600 1.976 - 2TET C31 54 3.032 0.614 1.839 - 2TET O4 55 2.933 0.589 1.752 - 2TET C32 56 2.812 0.526 1.796 - 2TET C33 57 3.155 0.650 1.785 - 2TET C34 58 3.271 0.668 1.860 - 2TET C35 59 3.113 0.602 2.209 - 2TET C36 60 3.003 0.661 2.274 - 2TET C37 61 2.984 0.633 2.410 - 2TET C38 62 3.072 0.558 2.476 - 2TET C39 63 3.189 0.502 2.425 - 2TET C40 64 3.205 0.527 2.279 - 2TET C41 65 3.282 0.421 2.511 - 2TET N2 66 3.397 0.385 2.434 - 2TET C42 67 3.223 0.292 2.563 - 2TET C43 68 3.396 0.781 2.182 - 2TET C44 69 3.514 0.808 2.242 - 2TET H20 70 3.719 0.606 2.061 - 2TET H21 71 3.510 0.554 1.947 - 2TET H22 72 2.929 0.571 2.020 - 2TET H23 73 2.748 0.518 1.708 - 2TET H24 74 2.769 0.588 1.875 - 2TET H25 75 2.839 0.427 1.831 - 2TET H26 76 3.155 0.665 1.677 - 2TET H27 77 3.367 0.681 1.810 - 2TET H28 78 2.930 0.722 2.223 - 2TET H29 79 2.892 0.668 2.455 - 2TET H30 80 3.059 0.531 2.581 - 2TET H31 81 3.289 0.481 2.227 - 2TET H32 82 3.313 0.490 2.590 - 2TET H33 83 3.385 0.308 2.368 - 2TET H34 84 3.190 0.226 2.481 - 2TET H35 85 3.147 0.300 2.641 - 2TET H36 86 3.311 0.248 2.613 - 2TET H37 87 3.311 0.842 2.213 - 2TET H38 88 3.513 0.884 2.320 - 3TET C45 89 3.523 0.445 2.430 - 3TET O5 90 3.533 0.542 2.497 - 3TET C46 91 3.628 0.400 2.342 - 3TET C47 92 3.597 0.328 2.224 - 3TET C48 93 3.691 0.297 2.130 - 3TET C49 94 3.827 0.340 2.142 - 3TET C50 95 3.928 0.329 2.033 - 3TET C51 96 3.955 0.211 1.959 - 3TET C52 97 4.053 0.215 1.862 - 3TET C53 98 4.123 0.336 1.832 - 3TET O6 99 4.202 0.329 1.725 - 3TET C54 100 4.291 0.440 1.706 - 3TET C55 101 4.090 0.453 1.898 - 3TET C56 102 3.994 0.445 1.997 - 3TET C57 103 3.899 0.074 1.990 - 3TET C58 104 3.854 -0.011 1.887 - 3TET C59 105 3.799 -0.136 1.919 - 3TET C60 106 3.786 -0.172 2.045 - 3TET C61 107 3.828 -0.092 2.151 - 3TET C62 108 3.894 0.030 2.124 - 3TET C63 109 3.798 -0.141 2.292 - 3TET N3 110 3.792 -0.037 2.394 - 3TET C64 111 3.908 -0.239 2.352 - 3TET C65 112 3.862 0.413 2.259 - 3TET C66 113 3.766 0.439 2.359 - 3TET H39 114 3.495 0.295 2.207 - 3TET H40 115 3.663 0.247 2.037 - 3TET H41 116 4.082 0.131 1.798 - 3TET H42 117 4.346 0.419 1.613 - 3TET H43 118 4.354 0.446 1.795 - 3TET H44 119 4.238 0.533 1.689 - 3TET H45 120 4.122 0.554 1.876 - 3TET H46 121 3.970 0.541 2.042 - 3TET H47 122 3.863 0.014 1.782 - 3TET H48 123 3.768 -0.198 1.836 - 3TET H49 124 3.736 -0.264 2.073 - 3TET H50 125 3.939 0.085 2.206 - 3TET H51 126 3.703 -0.196 2.290 - 3TET H52 127 3.875 -0.011 2.447 - 3TET H53 128 3.861 -0.268 2.447 - 3TET H54 129 4.004 -0.191 2.366 - 3TET H55 130 3.927 -0.329 2.292 - 3TET H56 131 3.958 0.464 2.266 - 3TET H57 132 3.783 0.509 2.440 - 4TET C67 133 3.681 0.027 2.445 - 4TET O7 134 3.567 -0.001 2.398 - 4TET C68 135 3.681 0.121 2.560 - 4TET C69 136 3.788 0.201 2.591 - 4TET C70 137 3.780 0.301 2.689 - 4TET C71 138 3.656 0.328 2.750 - 4TET C72 139 3.657 0.433 2.856 - 4TET C73 140 3.744 0.427 2.969 - 4TET C74 141 3.736 0.538 3.063 - 4TET C75 142 3.649 0.647 3.047 - 4TET O8 143 3.636 0.757 3.118 - 4TET C76 144 3.691 0.749 3.253 - 4TET C77 145 3.576 0.650 2.923 - 4TET C78 146 3.576 0.549 2.828 - 4TET C79 147 3.846 0.323 3.003 - 4TET C80 148 3.972 0.373 3.053 - 4TET C81 149 4.080 0.288 3.074 - 4TET C82 150 4.068 0.148 3.038 - 4TET C83 151 3.948 0.099 2.985 - 4TET C84 152 3.833 0.190 2.978 - 4TET C85 153 3.933 -0.045 2.943 - 4TET N4 154 3.918 -0.046 2.800 - 4TET C86 155 3.800 -0.113 2.999 - 4TET C87 156 3.547 0.253 2.716 - 4TET C88 157 3.559 0.149 2.627 - 4TET H58 158 3.877 0.196 2.529 - 4TET H59 159 3.865 0.365 2.709 - 4TET H60 160 3.804 0.540 3.148 - 4TET H61 161 3.616 0.701 3.317 - 4TET H62 162 3.707 0.849 3.294 - 4TET H63 163 3.788 0.698 3.260 - 4TET H64 164 3.496 0.720 2.901 - 4TET H65 165 3.519 0.551 2.735 - 4TET H66 166 3.994 0.479 3.056 - 4TET H67 167 4.176 0.328 3.101 - 4TET H68 168 4.159 0.091 3.042 - 4TET H69 169 3.739 0.152 2.940 - 4TET H70 170 4.020 -0.095 2.987 - 4TET H71 171 3.866 0.031 2.758 - 4TET H72 172 3.791 -0.090 3.106 - 4TET H73 173 3.800 -0.222 2.982 - 4TET H74 174 3.708 -0.077 2.952 - 4TET H75 175 3.456 0.271 2.772 - 4TET H76 176 3.472 0.088 2.604 - 5CAP C89 177 3.352 1.075 2.009 - 5CAP O9 178 3.445 1.104 2.110 - 5CAP H77 179 3.285 0.991 2.030 - 5CAP H78 180 3.408 1.049 1.919 - 5CAP H79 181 3.284 1.155 1.981 - 6CAP C90 182 4.220 -0.298 2.598 - 6CAP C91 183 4.247 -0.171 2.680 - 6CAP C92 184 4.297 -0.055 2.587 - 6CAP C93 185 4.357 -0.214 2.773 - 6CAP O10 186 4.135 -0.144 2.770 - 6CAP C94 187 4.024 -0.081 2.721 - 6CAP O11 188 4.004 -0.048 2.606 - 6CAP H80 189 4.141 -0.359 2.640 - 6CAP H81 190 4.308 -0.363 2.597 - 6CAP H82 191 4.187 -0.287 2.494 - 6CAP H83 192 4.298 0.042 2.637 - 6CAP H84 193 4.235 -0.040 2.498 - 6CAP H85 194 4.398 -0.066 2.545 - 6CAP H86 195 4.383 -0.135 2.843 - 6CAP H87 196 4.330 -0.297 2.838 - 6CAP H88 197 4.446 -0.248 2.719 - 4.32126 4.32126 4.32126 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292800.0 - 197 - 1TET C1 1 3.848 0.966 2.006 - 1TET O1 2 3.762 0.927 1.924 - 1TET C2 3 3.786 1.050 2.108 - 1TET C3 4 3.654 1.085 2.116 - 1TET C4 5 3.608 1.172 2.212 - 1TET C5 6 3.688 1.210 2.320 - 1TET C6 7 3.637 1.296 2.429 - 1TET C7 8 3.679 1.284 2.568 - 1TET C8 9 3.642 1.386 2.655 - 1TET C9 10 3.548 1.483 2.624 - 1TET O2 11 3.528 1.586 2.710 - 1TET C10 12 3.397 1.606 2.767 - 1TET C11 13 3.489 1.472 2.498 - 1TET C12 14 3.534 1.389 2.400 - 1TET C13 15 3.772 1.183 2.623 - 1TET C14 16 3.877 1.214 2.713 - 1TET C15 17 3.950 1.111 2.769 - 1TET C16 18 3.921 0.977 2.744 - 1TET C17 19 3.806 0.944 2.664 - 1TET C18 20 3.739 1.051 2.603 - 1TET C19 21 3.769 0.800 2.639 - 1TET N1 22 3.669 0.790 2.526 - 1TET C20 23 3.704 0.747 2.768 - 1TET C21 24 3.823 1.175 2.316 - 1TET C22 25 3.870 1.089 2.216 - 1TET H1 26 3.584 1.039 2.047 - 1TET H2 27 3.505 1.207 2.205 - 1TET H3 28 3.674 1.383 2.759 - 1TET H4 29 3.371 1.519 2.827 - 1TET H5 30 3.320 1.619 2.690 - 1TET H6 31 3.401 1.689 2.837 - 1TET H7 32 3.408 1.542 2.477 - 1TET H8 33 3.489 1.398 2.301 - 1TET H9 34 3.901 1.319 2.722 - 1TET H10 35 4.034 1.143 2.829 - 1TET H11 36 3.980 0.901 2.794 - 1TET H12 37 3.653 1.032 2.539 - 1TET H13 38 3.867 0.759 2.609 - 1TET H14 39 3.576 0.755 2.552 - 1TET H15 40 3.664 0.646 2.756 - 1TET H16 41 3.621 0.813 2.797 - 1TET H17 42 3.777 0.742 2.849 - 1TET H18 43 3.894 1.208 2.391 - 1TET H19 44 3.978 1.077 2.212 - 2TET C23 45 3.705 0.780 2.391 - 2TET O3 46 3.822 0.778 2.365 - 2TET C24 47 3.601 0.774 2.284 - 2TET C25 48 3.619 0.699 2.170 - 2TET C26 49 3.517 0.681 2.079 - 2TET C27 50 3.388 0.738 2.107 - 2TET C28 51 3.285 0.713 2.008 - 2TET C29 52 3.154 0.664 2.039 - 2TET C30 53 3.060 0.653 1.937 - 2TET C31 54 3.090 0.683 1.799 - 2TET O4 55 2.994 0.670 1.708 - 2TET C32 56 3.010 0.702 1.571 - 2TET C33 57 3.219 0.727 1.771 - 2TET C34 58 3.313 0.747 1.873 - 2TET C35 59 3.112 0.628 2.170 - 2TET C36 60 2.991 0.687 2.221 - 2TET C37 61 2.951 0.664 2.354 - 2TET C38 62 3.030 0.577 2.437 - 2TET C39 63 3.146 0.518 2.389 - 2TET C40 64 3.190 0.549 2.252 - 2TET C41 65 3.223 0.414 2.473 - 2TET N2 66 3.359 0.389 2.423 - 2TET C42 67 3.146 0.285 2.494 - 2TET C43 68 3.372 0.805 2.226 - 2TET C44 69 3.475 0.823 2.312 - 2TET H20 70 3.713 0.650 2.150 - 2TET H21 71 3.539 0.622 1.991 - 2TET H22 72 2.962 0.616 1.967 - 2TET H23 73 3.013 0.810 1.553 - 2TET H24 74 2.928 0.666 1.509 - 2TET H25 75 3.104 0.665 1.529 - 2TET H26 76 3.251 0.740 1.669 - 2TET H27 77 3.406 0.796 1.848 - 2TET H28 78 2.935 0.754 2.158 - 2TET H29 79 2.867 0.716 2.398 - 2TET H30 80 3.004 0.564 2.541 - 2TET H31 81 3.278 0.501 2.210 - 2TET H32 82 3.226 0.448 2.577 - 2TET H33 83 3.361 0.333 2.338 - 2TET H34 84 3.197 0.208 2.550 - 2TET H35 85 3.110 0.250 2.397 - 2TET H36 86 3.060 0.313 2.555 - 2TET H37 87 3.273 0.842 2.249 - 2TET H38 88 3.442 0.868 2.405 - 3TET C45 89 3.479 0.431 2.481 - 3TET O5 90 3.476 0.497 2.587 - 3TET C46 91 3.596 0.412 2.403 - 3TET C47 92 3.719 0.475 2.447 - 3TET C48 93 3.836 0.467 2.380 - 3TET C49 94 3.839 0.411 2.252 - 3TET C50 95 3.971 0.407 2.176 - 3TET C51 96 4.009 0.306 2.087 - 3TET C52 97 4.131 0.327 2.021 - 3TET C53 98 4.214 0.438 2.034 - 3TET O6 99 4.336 0.440 1.969 - 3TET C54 100 4.394 0.571 1.947 - 3TET C55 101 4.168 0.545 2.118 - 3TET C56 102 4.051 0.523 2.190 - 3TET C57 103 3.952 0.176 2.068 - 3TET C58 104 3.908 0.123 1.946 - 3TET C59 105 3.856 -0.006 1.935 - 3TET C60 106 3.838 -0.083 2.051 - 3TET C61 107 3.887 -0.035 2.171 - 3TET C62 108 3.936 0.093 2.182 - 3TET C63 109 3.866 -0.116 2.298 - 3TET N3 110 3.828 -0.039 2.413 - 3TET C64 111 3.986 -0.195 2.321 - 3TET C65 112 3.719 0.350 2.203 - 3TET C66 113 3.595 0.357 2.278 - 3TET H39 114 3.720 0.524 2.545 - 3TET H40 115 3.925 0.504 2.430 - 3TET H41 116 4.162 0.246 1.956 - 3TET H42 117 4.322 0.641 1.904 - 3TET H43 118 4.478 0.557 1.877 - 3TET H44 119 4.429 0.614 2.042 - 3TET H45 120 4.211 0.644 2.133 - 3TET H46 121 4.001 0.604 2.243 - 3TET H47 122 3.920 0.183 1.857 - 3TET H48 123 3.836 -0.037 1.833 - 3TET H49 124 3.792 -0.181 2.045 - 3TET H50 125 3.968 0.140 2.275 - 3TET H51 126 3.784 -0.187 2.285 - 3TET H52 127 3.908 -0.020 2.474 - 3TET H53 128 4.000 -0.270 2.243 - 3TET H54 129 3.981 -0.241 2.420 - 3TET H55 130 4.073 -0.127 2.319 - 3TET H56 131 3.716 0.306 2.105 - 3TET H57 132 3.505 0.313 2.240 - 4TET C67 133 3.702 0.013 2.436 - 4TET O7 134 3.613 -0.036 2.373 - 4TET C68 135 3.677 0.098 2.555 - 4TET C69 136 3.552 0.115 2.618 - 4TET C70 137 3.539 0.202 2.729 - 4TET C71 138 3.651 0.275 2.778 - 4TET C72 139 3.636 0.360 2.904 - 4TET C73 140 3.741 0.362 3.009 - 4TET C74 141 3.728 0.460 3.107 - 4TET C75 142 3.620 0.545 3.115 - 4TET O8 143 3.620 0.633 3.219 - 4TET C76 144 3.496 0.701 3.244 - 4TET C77 145 3.514 0.536 3.022 - 4TET C78 146 3.526 0.447 2.915 - 4TET C79 147 3.849 0.260 3.009 - 4TET C80 148 3.977 0.294 3.060 - 4TET C81 149 4.076 0.203 3.064 - 4TET C82 150 4.056 0.071 3.025 - 4TET C83 151 3.933 0.027 2.986 - 4TET C84 152 3.825 0.121 2.982 - 4TET C85 153 3.931 -0.119 2.946 - 4TET N4 154 3.921 -0.121 2.801 - 4TET C86 155 3.811 -0.195 3.003 - 4TET C87 156 3.772 0.259 2.713 - 4TET C88 157 3.783 0.174 2.599 - 4TET H58 158 3.469 0.054 2.585 - 4TET H59 159 3.439 0.215 2.766 - 4TET H60 160 3.803 0.470 3.185 - 4TET H61 161 3.419 0.627 3.268 - 4TET H62 162 3.467 0.762 3.157 - 4TET H63 163 3.508 0.766 3.330 - 4TET H64 164 3.435 0.610 3.027 - 4TET H65 165 3.452 0.450 2.836 - 4TET H66 166 3.998 0.397 3.088 - 4TET H67 167 4.173 0.239 3.095 - 4TET H68 168 4.140 0.001 3.026 - 4TET H69 169 3.729 0.087 2.946 - 4TET H70 170 4.019 -0.169 2.986 - 4TET H71 171 3.845 -0.065 2.762 - 4TET H72 172 3.712 -0.152 2.982 - 4TET H73 173 3.822 -0.200 3.111 - 4TET H74 174 3.801 -0.298 2.965 - 4TET H75 175 3.859 0.314 2.748 - 4TET H76 176 3.872 0.175 2.538 - 5CAP C89 177 4.009 0.816 1.921 - 5CAP O9 178 3.977 0.931 2.002 - 5CAP H77 179 3.968 0.823 1.819 - 5CAP H78 180 3.967 0.725 1.964 - 5CAP H79 181 4.117 0.807 1.907 - 6CAP C90 182 4.349 -0.260 2.776 - 6CAP C91 183 4.261 -0.164 2.705 - 6CAP C92 184 4.266 -0.197 2.556 - 6CAP C93 185 4.300 -0.018 2.728 - 6CAP O10 186 4.138 -0.187 2.761 - 6CAP C94 187 4.033 -0.113 2.720 - 6CAP O11 188 4.020 -0.048 2.622 - 6CAP H80 189 4.451 -0.225 2.753 - 6CAP H81 190 4.332 -0.362 2.743 - 6CAP H82 191 4.334 -0.251 2.884 - 6CAP H83 192 4.234 -0.114 2.493 - 6CAP H84 193 4.211 -0.283 2.518 - 6CAP H85 194 4.369 -0.221 2.533 - 6CAP H86 195 4.407 0.001 2.712 - 6CAP H87 196 4.245 0.050 2.663 - 6CAP H88 197 4.272 0.011 2.829 - 4.30891 4.30891 4.30891 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 293600.0 - 197 - 1TET C1 1 3.451 1.151 2.898 - 1TET O1 2 3.516 1.137 2.998 - 1TET C2 3 3.524 1.190 2.780 - 1TET C3 4 3.452 1.203 2.658 - 1TET C4 5 3.523 1.239 2.543 - 1TET C5 6 3.659 1.269 2.547 - 1TET C6 7 3.736 1.325 2.429 - 1TET C7 8 3.866 1.277 2.384 - 1TET C8 9 3.929 1.352 2.283 - 1TET C9 10 3.876 1.465 2.223 - 1TET O2 11 3.955 1.545 2.146 - 1TET C10 12 3.977 1.492 2.017 - 1TET C11 13 3.751 1.506 2.261 - 1TET C12 14 3.685 1.433 2.359 - 1TET C13 15 3.924 1.158 2.441 - 1TET C14 16 4.060 1.162 2.478 - 1TET C15 17 4.117 1.046 2.522 - 1TET C16 18 4.046 0.927 2.536 - 1TET C17 19 3.911 0.921 2.509 - 1TET C18 20 3.848 1.040 2.462 - 1TET C19 21 3.836 0.793 2.523 - 1TET N1 22 3.712 0.796 2.450 - 1TET C20 23 3.814 0.759 2.672 - 1TET C21 24 3.730 1.250 2.664 - 1TET C22 25 3.662 1.206 2.780 - 1TET H1 26 3.347 1.184 2.638 - 1TET H2 27 3.467 1.245 2.450 - 1TET H3 28 4.027 1.327 2.245 - 1TET H4 29 3.883 1.483 1.962 - 1TET H5 30 4.025 1.393 2.021 - 1TET H6 31 4.044 1.558 1.960 - 1TET H7 32 3.703 1.594 2.218 - 1TET H8 33 3.590 1.482 2.381 - 1TET H9 34 4.126 1.249 2.468 - 1TET H10 35 4.222 1.044 2.548 - 1TET H11 36 4.096 0.839 2.573 - 1TET H12 37 3.744 1.048 2.432 - 1TET H13 38 3.898 0.713 2.481 - 1TET H14 39 3.632 0.764 2.504 - 1TET H15 40 3.741 0.677 2.670 - 1TET H16 41 3.783 0.845 2.732 - 1TET H17 42 3.906 0.720 2.719 - 1TET H18 43 3.837 1.267 2.665 - 1TET H19 44 3.721 1.184 2.867 - 2TET C23 45 3.705 0.765 2.316 - 2TET O3 46 3.802 0.751 2.247 - 2TET C24 47 3.568 0.741 2.250 - 2TET C25 48 3.454 0.795 2.310 - 2TET C26 49 3.328 0.774 2.256 - 2TET C27 50 3.312 0.710 2.136 - 2TET C28 51 3.177 0.694 2.076 - 2TET C29 52 3.065 0.650 2.150 - 2TET C30 53 2.933 0.646 2.094 - 2TET C31 54 2.910 0.684 1.961 - 2TET O4 55 2.779 0.674 1.922 - 2TET C32 56 2.741 0.705 1.791 - 2TET C33 57 3.023 0.717 1.890 - 2TET C34 58 3.156 0.730 1.944 - 2TET C35 59 3.070 0.604 2.294 - 2TET C36 60 2.976 0.654 2.389 - 2TET C37 61 2.982 0.608 2.522 - 2TET C38 62 3.082 0.514 2.561 - 2TET C39 63 3.171 0.465 2.468 - 2TET C40 64 3.168 0.513 2.336 - 2TET C41 65 3.281 0.366 2.522 - 2TET N2 66 3.396 0.347 2.428 - 2TET C42 67 3.209 0.236 2.545 - 2TET C43 68 3.432 0.652 2.079 - 2TET C44 69 3.556 0.664 2.135 - 2TET H20 70 3.454 0.854 2.402 - 2TET H21 71 3.244 0.811 2.313 - 2TET H22 72 2.851 0.613 2.157 - 2TET H23 73 2.758 0.814 1.787 - 2TET H24 74 2.636 0.682 1.776 - 2TET H25 75 2.802 0.661 1.713 - 2TET H26 76 3.010 0.747 1.786 - 2TET H27 77 3.230 0.775 1.878 - 2TET H28 78 2.892 0.719 2.367 - 2TET H29 79 2.913 0.648 2.595 - 2TET H30 80 3.069 0.485 2.665 - 2TET H31 81 3.230 0.478 2.254 - 2TET H32 82 3.318 0.395 2.621 - 2TET H33 83 3.382 0.277 2.354 - 2TET H34 84 3.279 0.157 2.577 - 2TET H35 85 3.170 0.197 2.450 - 2TET H36 86 3.127 0.236 2.616 - 2TET H37 87 3.431 0.593 1.987 - 2TET H38 88 3.650 0.625 2.096 - 3TET C45 89 3.505 0.432 2.421 - 3TET O5 90 3.512 0.533 2.490 - 3TET C46 91 3.618 0.406 2.337 - 3TET C47 92 3.603 0.342 2.210 - 3TET C48 93 3.709 0.318 2.127 - 3TET C49 94 3.842 0.349 2.162 - 3TET C50 95 3.947 0.332 2.065 - 3TET C51 96 3.972 0.222 1.984 - 3TET C52 97 4.078 0.232 1.891 - 3TET C53 98 4.152 0.348 1.871 - 3TET O6 99 4.252 0.341 1.772 - 3TET C54 100 4.330 0.452 1.736 - 3TET C55 101 4.131 0.454 1.953 - 3TET C56 102 4.032 0.446 2.048 - 3TET C57 103 3.905 0.089 2.000 - 3TET C58 104 3.855 0.022 1.889 - 3TET C59 105 3.791 -0.104 1.897 - 3TET C60 106 3.783 -0.158 2.026 - 3TET C61 107 3.825 -0.086 2.139 - 3TET C62 108 3.890 0.034 2.127 - 3TET C63 109 3.800 -0.143 2.275 - 3TET N3 110 3.799 -0.036 2.375 - 3TET C64 111 3.918 -0.234 2.299 - 3TET C65 112 3.861 0.405 2.290 - 3TET C66 113 3.749 0.440 2.376 - 3TET H39 114 3.503 0.318 2.174 - 3TET H40 115 3.685 0.291 2.024 - 3TET H41 116 4.101 0.147 1.829 - 3TET H42 117 4.371 0.507 1.822 - 3TET H43 118 4.267 0.524 1.681 - 3TET H44 119 4.407 0.419 1.668 - 3TET H45 120 4.191 0.542 1.933 - 3TET H46 121 4.021 0.532 2.114 - 3TET H47 122 3.861 0.066 1.790 - 3TET H48 123 3.767 -0.158 1.806 - 3TET H49 124 3.734 -0.255 2.037 - 3TET H50 125 3.930 0.078 2.217 - 3TET H51 126 3.704 -0.196 2.282 - 3TET H52 127 3.882 -0.029 2.435 - 3TET H53 128 3.897 -0.308 2.377 - 3TET H54 129 4.009 -0.179 2.321 - 3TET H55 130 3.927 -0.294 2.207 - 3TET H56 131 3.961 0.426 2.329 - 3TET H57 132 3.764 0.485 2.475 - 4TET C67 133 3.682 0.013 2.425 - 4TET O7 134 3.571 -0.008 2.372 - 4TET C68 135 3.696 0.118 2.530 - 4TET C69 136 3.589 0.147 2.619 - 4TET C70 137 3.592 0.244 2.713 - 4TET C71 138 3.705 0.318 2.739 - 4TET C72 139 3.713 0.423 2.841 - 4TET C73 140 3.824 0.439 2.929 - 4TET C74 141 3.820 0.545 3.019 - 4TET C75 142 3.713 0.629 3.026 - 4TET O8 143 3.719 0.719 3.128 - 4TET C76 144 3.600 0.796 3.169 - 4TET C77 145 3.602 0.617 2.937 - 4TET C78 146 3.610 0.517 2.843 - 4TET C79 147 3.939 0.343 2.933 - 4TET C80 148 4.071 0.381 2.923 - 4TET C81 149 4.173 0.285 2.933 - 4TET C82 150 4.143 0.148 2.932 - 4TET C83 151 4.011 0.106 2.946 - 4TET C84 152 3.910 0.204 2.948 - 4TET C85 153 3.995 -0.045 2.944 - 4TET N4 154 3.952 -0.087 2.814 - 4TET C86 155 3.892 -0.098 3.043 - 4TET C87 156 3.815 0.289 2.655 - 4TET C88 157 3.814 0.186 2.557 - 4TET H58 158 3.489 0.114 2.590 - 4TET H59 159 3.502 0.265 2.770 - 4TET H60 160 3.904 0.563 3.086 - 4TET H61 161 3.511 0.731 3.158 - 4TET H62 162 3.584 0.886 3.110 - 4TET H63 163 3.605 0.816 3.277 - 4TET H64 164 3.520 0.687 2.945 - 4TET H65 165 3.524 0.509 2.778 - 4TET H66 166 4.096 0.486 2.916 - 4TET H67 167 4.276 0.314 2.919 - 4TET H68 168 4.234 0.089 2.942 - 4TET H69 169 3.809 0.165 2.960 - 4TET H70 170 4.095 -0.085 2.967 - 4TET H71 171 3.879 -0.033 2.768 - 4TET H72 172 3.788 -0.072 3.022 - 4TET H73 173 3.926 -0.061 3.141 - 4TET H74 174 3.899 -0.207 3.040 - 4TET H75 175 3.906 0.345 2.673 - 4TET H76 176 3.905 0.180 2.499 - 5CAP C89 177 3.262 1.067 2.994 - 5CAP O9 178 3.316 1.139 2.888 - 5CAP H77 179 3.317 0.974 3.012 - 5CAP H78 180 3.161 1.026 2.977 - 5CAP H79 181 3.276 1.119 3.088 - 6CAP C90 182 4.301 -0.054 2.605 - 6CAP C91 183 4.255 -0.191 2.649 - 6CAP C92 184 4.366 -0.257 2.731 - 6CAP C93 185 4.224 -0.286 2.535 - 6CAP O10 186 4.148 -0.189 2.743 - 6CAP C94 187 4.032 -0.129 2.712 - 6CAP O11 188 3.980 -0.115 2.601 - 6CAP H80 189 4.214 0.004 2.573 - 6CAP H81 190 4.373 -0.060 2.522 - 6CAP H82 191 4.341 0.008 2.685 - 6CAP H83 192 4.336 -0.359 2.757 - 6CAP H84 193 4.381 -0.200 2.822 - 6CAP H85 194 4.463 -0.248 2.680 - 6CAP H86 195 4.319 -0.333 2.505 - 6CAP H87 196 4.157 -0.367 2.565 - 6CAP H88 197 4.189 -0.229 2.449 - 4.32903 4.32903 4.32903 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 297200.0 - 197 - 1TET C1 1 3.531 1.057 2.018 - 1TET O1 2 3.409 1.060 1.991 - 1TET C2 3 3.559 1.116 2.152 - 1TET C3 4 3.459 1.169 2.233 - 1TET C4 5 3.495 1.254 2.340 - 1TET C5 6 3.629 1.282 2.369 - 1TET C6 7 3.665 1.361 2.488 - 1TET C7 8 3.764 1.331 2.580 - 1TET C8 9 3.782 1.416 2.691 - 1TET C9 10 3.707 1.538 2.708 - 1TET O2 11 3.743 1.612 2.818 - 1TET C10 12 3.692 1.743 2.825 - 1TET C11 13 3.612 1.565 2.611 - 1TET C12 14 3.590 1.476 2.504 - 1TET C13 15 3.845 1.204 2.575 - 1TET C14 16 3.986 1.212 2.595 - 1TET C15 17 4.067 1.098 2.589 - 1TET C16 18 4.011 0.976 2.575 - 1TET C17 19 3.871 0.958 2.562 - 1TET C18 20 3.787 1.072 2.562 - 1TET C19 21 3.818 0.819 2.539 - 1TET N1 22 3.700 0.804 2.460 - 1TET C20 23 3.789 0.765 2.682 - 1TET C21 24 3.726 1.231 2.283 - 1TET C22 25 3.693 1.149 2.177 - 1TET H1 26 3.353 1.149 2.220 - 1TET H2 27 3.417 1.301 2.398 - 1TET H3 28 3.866 1.405 2.759 - 1TET H4 29 3.740 1.799 2.743 - 1TET H5 30 3.721 1.792 2.919 - 1TET H6 31 3.583 1.742 2.824 - 1TET H7 32 3.550 1.654 2.611 - 1TET H8 33 3.517 1.515 2.433 - 1TET H9 34 4.030 1.310 2.610 - 1TET H10 35 4.174 1.094 2.609 - 1TET H11 36 4.071 0.886 2.590 - 1TET H12 37 3.680 1.063 2.550 - 1TET H13 38 3.895 0.758 2.489 - 1TET H14 39 3.610 0.782 2.504 - 1TET H15 40 3.882 0.757 2.739 - 1TET H16 41 3.738 0.669 2.681 - 1TET H17 42 3.721 0.837 2.731 - 1TET H18 43 3.832 1.245 2.302 - 1TET H19 44 3.771 1.111 2.113 - 2TET C23 45 3.701 0.802 2.316 - 2TET O3 46 3.808 0.832 2.260 - 2TET C24 47 3.591 0.770 2.237 - 2TET C25 48 3.611 0.690 2.118 - 2TET C26 49 3.496 0.650 2.053 - 2TET C27 50 3.365 0.690 2.091 - 2TET C28 51 3.243 0.670 2.006 - 2TET C29 52 3.117 0.634 2.052 - 2TET C30 53 3.010 0.613 1.956 - 2TET C31 54 3.026 0.620 1.818 - 2TET O4 55 2.926 0.607 1.722 - 2TET C32 56 2.814 0.526 1.758 - 2TET C33 57 3.153 0.657 1.775 - 2TET C34 58 3.260 0.680 1.865 - 2TET C35 59 3.090 0.594 2.189 - 2TET C36 60 2.965 0.625 2.254 - 2TET C37 61 2.938 0.585 2.384 - 2TET C38 62 3.028 0.507 2.459 - 2TET C39 63 3.148 0.474 2.397 - 2TET C40 64 3.179 0.517 2.263 - 2TET C41 65 3.248 0.391 2.477 - 2TET N2 66 3.385 0.387 2.419 - 2TET C42 67 3.204 0.237 2.476 - 2TET C43 68 3.349 0.781 2.201 - 2TET C44 69 3.466 0.816 2.274 - 2TET H20 70 3.710 0.660 2.086 - 2TET H21 71 3.496 0.582 1.968 - 2TET H22 72 2.910 0.582 1.986 - 2TET H23 73 2.840 0.436 1.817 - 2TET H24 74 2.768 0.490 1.665 - 2TET H25 75 2.738 0.580 1.816 - 2TET H26 76 3.160 0.673 1.667 - 2TET H27 77 3.358 0.696 1.821 - 2TET H28 78 2.884 0.675 2.201 - 2TET H29 79 2.846 0.615 2.434 - 2TET H30 80 2.999 0.491 2.563 - 2TET H31 81 3.268 0.475 2.215 - 2TET H32 82 3.257 0.436 2.576 - 2TET H33 83 3.391 0.324 2.339 - 2TET H34 84 3.268 0.165 2.527 - 2TET H35 85 3.195 0.203 2.372 - 2TET H36 86 3.107 0.229 2.526 - 2TET H37 87 3.255 0.826 2.230 - 2TET H38 88 3.456 0.891 2.352 - 3TET C45 89 3.500 0.456 2.461 - 3TET O5 90 3.499 0.524 2.565 - 3TET C46 91 3.627 0.434 2.391 - 3TET C47 92 3.748 0.469 2.450 - 3TET C48 93 3.871 0.463 2.387 - 3TET C49 94 3.871 0.425 2.254 - 3TET C50 95 4.007 0.425 2.187 - 3TET C51 96 4.051 0.323 2.100 - 3TET C52 97 4.177 0.337 2.046 - 3TET C53 98 4.255 0.453 2.057 - 3TET O6 99 4.370 0.458 1.977 - 3TET C54 100 4.479 0.545 2.017 - 3TET C55 101 4.208 0.558 2.141 - 3TET C56 102 4.082 0.537 2.208 - 3TET C57 103 3.968 0.203 2.071 - 3TET C58 104 3.941 0.167 1.936 - 3TET C59 105 3.862 0.059 1.906 - 3TET C60 106 3.803 -0.015 2.016 - 3TET C61 107 3.832 0.015 2.150 - 3TET C62 108 3.914 0.126 2.173 - 3TET C63 109 3.768 -0.069 2.260 - 3TET N3 110 3.762 -0.007 2.392 - 3TET C64 111 3.847 -0.200 2.267 - 3TET C65 112 3.754 0.391 2.187 - 3TET C66 113 3.632 0.395 2.255 - 3TET H39 114 3.753 0.497 2.556 - 3TET H40 115 3.961 0.482 2.447 - 3TET H41 116 4.209 0.260 1.976 - 3TET H42 117 4.445 0.647 1.999 - 3TET H43 118 4.567 0.514 1.958 - 3TET H44 119 4.499 0.541 2.124 - 3TET H45 120 4.248 0.657 2.159 - 3TET H46 121 4.048 0.621 2.267 - 3TET H47 122 3.986 0.227 1.857 - 3TET H48 123 3.834 0.029 1.806 - 3TET H49 124 3.723 -0.085 1.998 - 3TET H50 125 3.944 0.144 2.275 - 3TET H51 126 3.668 -0.097 2.225 - 3TET H52 127 3.832 -0.033 2.461 - 3TET H53 128 3.823 -0.263 2.181 - 3TET H54 129 3.813 -0.262 2.351 - 3TET H55 130 3.954 -0.187 2.281 - 3TET H56 131 3.763 0.365 2.082 - 3TET H57 132 3.541 0.371 2.200 - 4TET C67 133 3.655 0.072 2.441 - 4TET O7 134 3.557 0.090 2.366 - 4TET C68 135 3.669 0.144 2.569 - 4TET C69 136 3.561 0.197 2.642 - 4TET C70 137 3.582 0.270 2.757 - 4TET C71 138 3.712 0.304 2.801 - 4TET C72 139 3.729 0.386 2.922 - 4TET C73 140 3.822 0.352 3.021 - 4TET C74 141 3.846 0.446 3.125 - 4TET C75 142 3.778 0.568 3.133 - 4TET O8 143 3.797 0.657 3.237 - 4TET C76 144 3.855 0.604 3.355 - 4TET C77 145 3.678 0.596 3.039 - 4TET C78 146 3.657 0.506 2.933 - 4TET C79 147 3.902 0.224 3.023 - 4TET C80 148 4.039 0.233 3.046 - 4TET C81 149 4.125 0.121 3.037 - 4TET C82 150 4.069 -0.002 3.009 - 4TET C83 151 3.929 -0.015 2.984 - 4TET C84 152 3.843 0.102 2.993 - 4TET C85 153 3.871 -0.146 2.943 - 4TET N4 154 3.848 -0.137 2.803 - 4TET C86 155 3.746 -0.190 3.021 - 4TET C87 156 3.821 0.255 2.723 - 4TET C88 157 3.802 0.177 2.613 - 4TET H58 158 3.459 0.170 2.621 - 4TET H59 159 3.498 0.303 2.818 - 4TET H60 160 3.917 0.421 3.203 - 4TET H61 161 3.856 0.681 3.433 - 4TET H62 162 3.961 0.575 3.346 - 4TET H63 163 3.796 0.523 3.398 - 4TET H64 164 3.613 0.683 3.035 - 4TET H65 165 3.592 0.539 2.854 - 4TET H66 166 4.092 0.325 3.071 - 4TET H67 167 4.230 0.129 3.066 - 4TET H68 168 4.137 -0.084 2.992 - 4TET H69 169 3.738 0.095 2.967 - 4TET H70 170 3.942 -0.226 2.962 - 4TET H71 171 3.782 -0.068 2.771 - 4TET H72 172 3.664 -0.117 3.018 - 4TET H73 173 3.777 -0.202 3.125 - 4TET H74 174 3.711 -0.289 2.989 - 4TET H75 175 3.920 0.292 2.752 - 4TET H76 176 3.886 0.170 2.544 - 5CAP C89 177 3.583 0.972 1.799 - 5CAP O9 178 3.626 1.029 1.924 - 5CAP H77 179 3.668 0.934 1.740 - 5CAP H78 180 3.542 1.048 1.732 - 5CAP H79 181 3.511 0.891 1.808 - 6CAP C90 182 4.283 -0.307 2.787 - 6CAP C91 183 4.182 -0.245 2.686 - 6CAP C92 184 4.163 -0.332 2.559 - 6CAP C93 185 4.243 -0.110 2.644 - 6CAP O10 186 4.060 -0.231 2.760 - 6CAP C94 187 3.959 -0.154 2.714 - 6CAP O11 188 3.950 -0.101 2.602 - 6CAP H80 189 4.291 -0.253 2.881 - 6CAP H81 190 4.377 -0.337 2.743 - 6CAP H82 191 4.245 -0.407 2.812 - 6CAP H83 192 4.103 -0.419 2.584 - 6CAP H84 193 4.258 -0.358 2.514 - 6CAP H85 194 4.113 -0.269 2.484 - 6CAP H86 195 4.345 -0.121 2.606 - 6CAP H87 196 4.184 -0.071 2.560 - 6CAP H88 197 4.239 -0.037 2.725 - 4.32400 4.32400 4.32400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298000.0 - 197 - 1TET C1 1 3.747 0.961 2.004 - 1TET O1 2 3.655 0.949 1.922 - 1TET C2 3 3.728 1.050 2.121 - 1TET C3 4 3.595 1.065 2.175 - 1TET C4 5 3.572 1.136 2.297 - 1TET C5 6 3.678 1.187 2.366 - 1TET C6 7 3.668 1.275 2.492 - 1TET C7 8 3.726 1.241 2.614 - 1TET C8 9 3.703 1.322 2.731 - 1TET C9 10 3.624 1.437 2.710 - 1TET O2 11 3.609 1.521 2.814 - 1TET C10 12 3.633 1.662 2.797 - 1TET C11 13 3.549 1.464 2.597 - 1TET C12 14 3.579 1.381 2.486 - 1TET C13 15 3.818 1.127 2.629 - 1TET C14 16 3.949 1.158 2.679 - 1TET C15 17 4.034 1.046 2.702 - 1TET C16 18 3.991 0.914 2.682 - 1TET C17 19 3.864 0.881 2.635 - 1TET C18 20 3.778 0.994 2.615 - 1TET C19 21 3.820 0.744 2.603 - 1TET N1 22 3.713 0.750 2.505 - 1TET C20 23 3.762 0.677 2.728 - 1TET C21 24 3.809 1.173 2.314 - 1TET C22 25 3.836 1.104 2.195 - 1TET H1 26 3.515 1.016 2.121 - 1TET H2 27 3.471 1.159 2.330 - 1TET H3 28 3.752 1.303 2.825 - 1TET H4 29 3.632 1.719 2.890 - 1TET H5 30 3.555 1.711 2.739 - 1TET H6 31 3.734 1.672 2.755 - 1TET H7 32 3.478 1.545 2.586 - 1TET H8 33 3.537 1.399 2.387 - 1TET H9 34 3.988 1.256 2.699 - 1TET H10 35 4.141 1.060 2.713 - 1TET H11 36 4.063 0.834 2.690 - 1TET H12 37 3.672 0.976 2.602 - 1TET H13 38 3.893 0.680 2.552 - 1TET H14 39 3.616 0.737 2.534 - 1TET H15 40 3.716 0.580 2.705 - 1TET H16 41 3.685 0.733 2.782 - 1TET H17 42 3.838 0.656 2.805 - 1TET H18 43 3.893 1.220 2.363 - 1TET H19 44 3.935 1.095 2.152 - 2TET C23 45 3.729 0.747 2.365 - 2TET O3 46 3.835 0.747 2.307 - 2TET C24 47 3.603 0.748 2.288 - 2TET C25 48 3.602 0.684 2.163 - 2TET C26 49 3.487 0.684 2.082 - 2TET C27 50 3.374 0.754 2.124 - 2TET C28 51 3.261 0.759 2.040 - 2TET C29 52 3.134 0.708 2.066 - 2TET C30 53 3.031 0.722 1.973 - 2TET C31 54 3.042 0.780 1.843 - 2TET O4 55 2.951 0.787 1.743 - 2TET C32 56 2.825 0.723 1.767 - 2TET C33 57 3.167 0.831 1.819 - 2TET C34 58 3.273 0.825 1.913 - 2TET C35 59 3.102 0.638 2.196 - 2TET C36 60 2.990 0.672 2.269 - 2TET C37 61 2.946 0.600 2.376 - 2TET C38 62 3.015 0.489 2.420 - 2TET C39 63 3.129 0.447 2.354 - 2TET C40 64 3.170 0.523 2.241 - 2TET C41 65 3.229 0.336 2.399 - 2TET N2 66 3.361 0.328 2.340 - 2TET C42 67 3.157 0.206 2.355 - 2TET C43 68 3.377 0.813 2.251 - 2TET C44 69 3.489 0.805 2.339 - 2TET H20 70 3.686 0.628 2.125 - 2TET H21 71 3.494 0.640 1.984 - 2TET H22 72 2.940 0.670 2.002 - 2TET H23 73 2.776 0.776 1.849 - 2TET H24 74 2.836 0.616 1.789 - 2TET H25 75 2.762 0.731 1.677 - 2TET H26 76 3.187 0.883 1.727 - 2TET H27 77 3.364 0.881 1.896 - 2TET H28 78 2.926 0.757 2.246 - 2TET H29 79 2.857 0.632 2.429 - 2TET H30 80 2.987 0.438 2.512 - 2TET H31 81 3.258 0.489 2.186 - 2TET H32 82 3.234 0.337 2.507 - 2TET H33 83 3.381 0.260 2.267 - 2TET H34 84 3.056 0.204 2.396 - 2TET H35 85 3.204 0.117 2.398 - 2TET H36 86 3.156 0.207 2.245 - 2TET H37 87 3.283 0.854 2.287 - 2TET H38 88 3.495 0.852 2.436 - 3TET C45 89 3.474 0.393 2.394 - 3TET O5 90 3.460 0.454 2.501 - 3TET C46 91 3.604 0.374 2.332 - 3TET C47 92 3.713 0.417 2.402 - 3TET C48 93 3.837 0.421 2.339 - 3TET C49 94 3.852 0.385 2.204 - 3TET C50 95 3.969 0.398 2.121 - 3TET C51 96 4.035 0.293 2.044 - 3TET C52 97 4.150 0.323 1.961 - 3TET C53 98 4.202 0.449 1.959 - 3TET O6 99 4.315 0.483 1.892 - 3TET C54 100 4.398 0.372 1.838 - 3TET C55 101 4.132 0.550 2.024 - 3TET C56 102 4.026 0.529 2.109 - 3TET C57 103 3.989 0.153 2.043 - 3TET C58 104 3.969 0.077 1.927 - 3TET C59 105 3.926 -0.059 1.928 - 3TET C60 106 3.909 -0.115 2.053 - 3TET C61 107 3.919 -0.047 2.168 - 3TET C62 108 3.963 0.084 2.160 - 3TET C63 109 3.898 -0.108 2.301 - 3TET N3 110 3.858 -0.010 2.404 - 3TET C64 111 4.029 -0.182 2.343 - 3TET C65 112 3.739 0.338 2.135 - 3TET C66 113 3.617 0.333 2.194 - 3TET H39 114 3.692 0.457 2.500 - 3TET H40 115 3.919 0.467 2.393 - 3TET H41 116 4.201 0.239 1.915 - 3TET H42 117 4.493 0.416 1.807 - 3TET H43 118 4.349 0.328 1.750 - 3TET H44 119 4.416 0.297 1.915 - 3TET H45 120 4.172 0.650 2.016 - 3TET H46 121 3.982 0.614 2.159 - 3TET H47 122 3.990 0.127 1.834 - 3TET H48 123 3.906 -0.106 1.832 - 3TET H49 124 3.878 -0.219 2.058 - 3TET H50 125 3.981 0.147 2.245 - 3TET H51 126 3.821 -0.186 2.295 - 3TET H52 127 3.929 0.022 2.471 - 3TET H53 128 4.105 -0.110 2.375 - 3TET H54 129 4.076 -0.232 2.259 - 3TET H55 130 4.010 -0.255 2.423 - 3TET H56 131 3.734 0.311 2.031 - 3TET H57 132 3.530 0.301 2.136 - 4TET C67 133 3.732 0.029 2.435 - 4TET O7 134 3.644 -0.001 2.356 - 4TET C68 135 3.699 0.115 2.551 - 4TET C69 136 3.571 0.124 2.598 - 4TET C70 137 3.541 0.201 2.712 - 4TET C71 138 3.639 0.280 2.772 - 4TET C72 139 3.609 0.376 2.880 - 4TET C73 140 3.682 0.385 3.001 - 4TET C74 141 3.643 0.485 3.088 - 4TET C75 142 3.526 0.561 3.079 - 4TET O8 143 3.480 0.651 3.172 - 4TET C76 144 3.567 0.676 3.284 - 4TET C77 145 3.452 0.552 2.958 - 4TET C78 146 3.488 0.454 2.863 - 4TET C79 147 3.799 0.306 3.031 - 4TET C80 148 3.914 0.362 3.092 - 4TET C81 149 4.032 0.278 3.116 - 4TET C82 150 4.022 0.141 3.084 - 4TET C83 151 3.908 0.084 3.029 - 4TET C84 152 3.798 0.168 3.009 - 4TET C85 153 3.901 -0.066 2.994 - 4TET N4 154 3.893 -0.083 2.847 - 4TET C86 155 3.784 -0.133 3.067 - 4TET C87 156 3.768 0.279 2.720 - 4TET C88 157 3.798 0.196 2.608 - 4TET H58 158 3.492 0.067 2.551 - 4TET H59 159 3.440 0.206 2.753 - 4TET H60 160 3.696 0.487 3.182 - 4TET H61 161 3.531 0.760 3.342 - 4TET H62 162 3.666 0.706 3.249 - 4TET H63 163 3.577 0.586 3.346 - 4TET H64 164 3.364 0.614 2.939 - 4TET H65 165 3.428 0.448 2.773 - 4TET H66 166 3.920 0.464 3.128 - 4TET H67 167 4.124 0.312 3.162 - 4TET H68 168 4.101 0.066 3.096 - 4TET H69 169 3.709 0.130 2.959 - 4TET H70 170 3.992 -0.111 3.035 - 4TET H71 171 3.801 -0.089 2.803 - 4TET H72 172 3.803 -0.112 3.173 - 4TET H73 173 3.781 -0.241 3.048 - 4TET H74 174 3.683 -0.100 3.038 - 4TET H75 175 3.843 0.333 2.778 - 4TET H76 176 3.901 0.190 2.576 - 5CAP C89 177 3.897 0.809 1.890 - 5CAP O9 178 3.875 0.924 1.981 - 5CAP H77 179 3.882 0.715 1.944 - 5CAP H78 180 4.003 0.805 1.863 - 5CAP H79 181 3.831 0.816 1.803 - 6CAP C90 182 4.342 0.021 2.825 - 6CAP C91 183 4.236 -0.023 2.730 - 6CAP C92 184 4.277 -0.161 2.665 - 6CAP C93 185 4.223 0.088 2.623 - 6CAP O10 186 4.126 -0.037 2.821 - 6CAP C94 187 4.000 -0.069 2.769 - 6CAP O11 188 3.979 -0.090 2.650 - 6CAP H80 189 4.355 -0.049 2.909 - 6CAP H81 190 4.325 0.120 2.867 - 6CAP H82 191 4.436 0.038 2.771 - 6CAP H83 192 4.194 -0.198 2.605 - 6CAP H84 193 4.297 -0.237 2.740 - 6CAP H85 194 4.369 -0.140 2.610 - 6CAP H86 195 4.140 0.067 2.555 - 6CAP H87 196 4.200 0.184 2.669 - 6CAP H88 197 4.320 0.085 2.571 - 4.31092 4.31092 4.31092 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 299000.0 - 197 - 1TET C1 1 4.197 0.746 2.652 - 1TET O1 2 4.310 0.788 2.661 - 1TET C2 3 4.080 0.847 2.636 - 1TET C3 4 3.943 0.813 2.659 - 1TET C4 5 3.841 0.903 2.647 - 1TET C5 6 3.867 1.038 2.603 - 1TET C6 7 3.753 1.138 2.590 - 1TET C7 8 3.727 1.211 2.474 - 1TET C8 9 3.632 1.315 2.478 - 1TET C9 10 3.556 1.337 2.594 - 1TET O2 11 3.472 1.440 2.573 - 1TET C10 12 3.451 1.521 2.692 - 1TET C11 13 3.582 1.260 2.707 - 1TET C12 14 3.682 1.167 2.701 - 1TET C13 15 3.803 1.186 2.350 - 1TET C14 16 3.861 1.291 2.278 - 1TET C15 17 3.918 1.275 2.157 - 1TET C16 18 3.936 1.151 2.100 - 1TET C17 19 3.882 1.038 2.169 - 1TET C18 20 3.819 1.061 2.294 - 1TET C19 21 3.884 0.903 2.108 - 1TET N1 22 3.750 0.850 2.089 - 1TET C20 23 3.968 0.811 2.198 - 1TET C21 24 4.002 1.075 2.579 - 1TET C22 25 4.109 0.984 2.600 - 1TET H1 26 3.920 0.711 2.685 - 1TET H2 27 3.739 0.865 2.656 - 1TET H3 28 3.616 1.379 2.391 - 1TET H4 29 3.405 1.461 2.773 - 1TET H5 30 3.386 1.601 2.658 - 1TET H6 31 3.544 1.559 2.735 - 1TET H7 32 3.527 1.289 2.795 - 1TET H8 33 3.702 1.115 2.795 - 1TET H9 34 3.851 1.392 2.314 - 1TET H10 35 3.952 1.367 2.110 - 1TET H11 36 3.981 1.145 2.001 - 1TET H12 37 3.779 0.973 2.346 - 1TET H13 38 3.935 0.910 2.011 - 1TET H14 39 3.671 0.893 2.136 - 1TET H15 40 4.068 0.852 2.215 - 1TET H16 41 3.981 0.712 2.153 - 1TET H17 42 3.920 0.801 2.295 - 1TET H18 43 4.027 1.172 2.536 - 1TET H19 44 4.213 1.006 2.582 - 2TET C23 45 3.724 0.763 1.990 - 2TET O3 46 3.816 0.739 1.916 - 2TET C24 47 3.600 0.688 1.977 - 2TET C25 48 3.468 0.739 2.001 - 2TET C26 49 3.357 0.655 2.000 - 2TET C27 50 3.368 0.518 1.994 - 2TET C28 51 3.245 0.438 1.989 - 2TET C29 52 3.126 0.453 2.075 - 2TET C30 53 3.011 0.372 2.053 - 2TET C31 54 3.012 0.277 1.951 - 2TET O4 55 2.897 0.205 1.916 - 2TET C32 56 2.777 0.218 1.995 - 2TET C33 57 3.126 0.254 1.876 - 2TET C34 58 3.241 0.329 1.898 - 2TET C35 59 3.119 0.544 2.189 - 2TET C36 60 3.014 0.638 2.192 - 2TET C37 61 3.008 0.719 2.305 - 2TET C38 62 3.101 0.720 2.404 - 2TET C39 63 3.212 0.637 2.391 - 2TET C40 64 3.224 0.547 2.285 - 2TET C41 65 3.315 0.641 2.504 - 2TET N2 66 3.447 0.589 2.463 - 2TET C42 67 3.259 0.565 2.621 - 2TET C43 68 3.492 0.464 1.970 - 2TET C44 69 3.606 0.549 1.957 - 2TET H20 70 3.455 0.844 2.029 - 2TET H21 71 3.259 0.703 2.006 - 2TET H22 72 2.928 0.382 2.121 - 2TET H23 73 2.742 0.321 1.995 - 2TET H24 74 2.803 0.184 2.096 - 2TET H25 75 2.698 0.155 1.951 - 2TET H26 76 3.140 0.171 1.808 - 2TET H27 77 3.335 0.304 1.852 - 2TET H28 78 2.933 0.646 2.121 - 2TET H29 79 2.919 0.778 2.323 - 2TET H30 80 3.080 0.778 2.493 - 2TET H31 81 3.306 0.478 2.271 - 2TET H32 82 3.332 0.745 2.534 - 2TET H33 83 3.446 0.525 2.382 - 2TET H34 84 3.226 0.465 2.590 - 2TET H35 85 3.170 0.616 2.660 - 2TET H36 86 3.335 0.558 2.699 - 2TET H37 87 3.494 0.356 1.964 - 2TET H38 88 3.707 0.514 1.944 - 3TET C45 89 3.566 0.610 2.524 - 3TET O5 90 3.562 0.655 2.635 - 3TET C46 91 3.687 0.561 2.455 - 3TET C47 92 3.702 0.549 2.315 - 3TET C48 93 3.821 0.513 2.249 - 3TET C49 94 3.935 0.478 2.327 - 3TET C50 95 4.066 0.444 2.263 - 3TET C51 96 4.077 0.341 2.170 - 3TET C52 97 4.198 0.316 2.107 - 3TET C53 98 4.316 0.387 2.149 - 3TET O6 99 4.436 0.359 2.084 - 3TET C54 100 4.526 0.466 2.059 - 3TET C55 101 4.304 0.491 2.247 - 3TET C56 102 4.182 0.511 2.305 - 3TET C57 103 3.964 0.261 2.120 - 3TET C58 104 3.902 0.288 1.999 - 3TET C59 105 3.798 0.218 1.950 - 3TET C60 106 3.735 0.125 2.032 - 3TET C61 107 3.790 0.094 2.159 - 3TET C62 108 3.906 0.159 2.199 - 3TET C63 109 3.735 -0.021 2.234 - 3TET N3 110 3.719 0.022 2.372 - 3TET C64 111 3.836 -0.144 2.221 - 3TET C65 112 3.919 0.471 2.471 - 3TET C66 113 3.799 0.513 2.526 - 3TET H39 114 3.623 0.583 2.249 - 3TET H40 115 3.828 0.536 2.143 - 3TET H41 116 4.210 0.241 2.030 - 3TET H42 117 4.573 0.500 2.151 - 3TET H43 118 4.476 0.549 2.010 - 3TET H44 119 4.608 0.435 1.993 - 3TET H45 120 4.391 0.547 2.282 - 3TET H46 121 4.170 0.596 2.373 - 3TET H47 122 3.941 0.370 1.940 - 3TET H48 123 3.756 0.230 1.850 - 3TET H49 124 3.652 0.072 1.987 - 3TET H50 125 3.939 0.131 2.298 - 3TET H51 126 3.638 -0.041 2.187 - 3TET H52 127 3.765 0.109 2.397 - 3TET H53 128 3.934 -0.126 2.267 - 3TET H54 129 3.847 -0.168 2.115 - 3TET H55 130 3.787 -0.227 2.272 - 3TET H56 131 4.001 0.433 2.529 - 3TET H57 132 3.789 0.524 2.634 - 4TET C67 133 3.604 -0.010 2.451 - 4TET O7 134 3.525 -0.099 2.403 - 4TET C68 135 3.578 0.068 2.571 - 4TET C69 136 3.504 0.009 2.676 - 4TET C70 137 3.464 0.085 2.790 - 4TET C71 138 3.493 0.219 2.804 - 4TET C72 139 3.433 0.300 2.910 - 4TET C73 140 3.510 0.387 2.994 - 4TET C74 141 3.448 0.461 3.099 - 4TET C75 142 3.314 0.456 3.115 - 4TET O8 143 3.259 0.541 3.210 - 4TET C76 144 3.119 0.581 3.196 - 4TET C77 145 3.237 0.367 3.038 - 4TET C78 146 3.296 0.289 2.940 - 4TET C79 147 3.653 0.401 2.975 - 4TET C80 148 3.708 0.526 2.944 - 4TET C81 149 3.837 0.540 2.905 - 4TET C82 150 3.924 0.426 2.900 - 4TET C83 151 3.878 0.299 2.935 - 4TET C84 152 3.744 0.287 2.971 - 4TET C85 153 3.969 0.182 2.923 - 4TET N4 154 3.923 0.110 2.808 - 4TET C86 155 3.963 0.083 3.040 - 4TET C87 156 3.564 0.273 2.702 - 4TET C88 157 3.604 0.206 2.586 - 4TET H58 158 3.466 -0.092 2.665 - 4TET H59 159 3.403 0.025 2.857 - 4TET H60 160 3.510 0.511 3.172 - 4TET H61 161 3.086 0.624 3.101 - 4TET H62 162 3.091 0.657 3.270 - 4TET H63 163 3.053 0.495 3.206 - 4TET H64 164 3.129 0.363 3.051 - 4TET H65 165 3.244 0.211 2.886 - 4TET H66 166 3.652 0.619 2.949 - 4TET H67 167 3.875 0.639 2.883 - 4TET H68 168 4.025 0.447 2.866 - 4TET H69 169 3.702 0.191 2.998 - 4TET H70 170 4.072 0.217 2.917 - 4TET H71 171 3.824 0.100 2.785 - 4TET H72 172 4.036 0.004 3.027 - 4TET H73 173 3.866 0.039 3.062 - 4TET H74 174 3.990 0.144 3.127 - 4TET H75 175 3.590 0.378 2.708 - 4TET H76 176 3.657 0.248 2.501 - 5CAP C89 177 4.275 0.529 2.677 - 5CAP O9 178 4.160 0.616 2.652 - 5CAP H77 179 4.300 0.525 2.783 - 5CAP H78 180 4.365 0.567 2.630 - 5CAP H79 181 4.257 0.427 2.642 - 6CAP C90 182 4.202 0.161 2.499 - 6CAP C91 183 4.212 0.043 2.602 - 6CAP C92 184 4.346 0.025 2.661 - 6CAP C93 185 4.179 -0.083 2.525 - 6CAP O10 186 4.128 0.074 2.711 - 6CAP C94 187 3.999 0.091 2.699 - 6CAP O11 188 3.934 0.095 2.596 - 6CAP H80 189 4.282 0.165 2.426 - 6CAP H81 190 4.196 0.261 2.544 - 6CAP H82 191 4.108 0.147 2.444 - 6CAP H83 192 4.346 -0.063 2.725 - 6CAP H84 193 4.369 0.116 2.719 - 6CAP H85 194 4.421 0.009 2.583 - 6CAP H86 195 4.182 -0.169 2.592 - 6CAP H87 196 4.077 -0.075 2.484 - 6CAP H88 197 4.247 -0.097 2.441 - 4.32160 4.32160 4.32160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 299200.0 - 197 - 1TET C1 1 4.232 0.782 2.594 - 1TET O1 2 4.339 0.829 2.543 - 1TET C2 3 4.116 0.868 2.576 - 1TET C3 4 3.988 0.823 2.604 - 1TET C4 5 3.878 0.909 2.594 - 1TET C5 6 3.896 1.044 2.561 - 1TET C6 7 3.776 1.133 2.551 - 1TET C7 8 3.746 1.203 2.436 - 1TET C8 9 3.639 1.296 2.440 - 1TET C9 10 3.562 1.322 2.553 - 1TET O2 11 3.458 1.418 2.539 - 1TET C10 12 3.410 1.477 2.657 - 1TET C11 13 3.590 1.246 2.665 - 1TET C12 14 3.697 1.159 2.670 - 1TET C13 15 3.807 1.180 2.308 - 1TET C14 16 3.865 1.291 2.245 - 1TET C15 17 3.946 1.264 2.134 - 1TET C16 18 3.959 1.141 2.077 - 1TET C17 19 3.899 1.030 2.141 - 1TET C18 20 3.821 1.052 2.253 - 1TET C19 21 3.925 0.888 2.085 - 1TET N1 22 3.793 0.822 2.082 - 1TET C20 23 4.012 0.807 2.179 - 1TET C21 24 4.026 1.092 2.530 - 1TET C22 25 4.131 1.001 2.541 - 1TET H1 26 3.979 0.721 2.639 - 1TET H2 27 3.775 0.877 2.606 - 1TET H3 28 3.628 1.367 2.358 - 1TET H4 29 3.494 1.514 2.718 - 1TET H5 30 3.358 1.399 2.713 - 1TET H6 31 3.344 1.558 2.624 - 1TET H7 32 3.533 1.258 2.757 - 1TET H8 33 3.705 1.105 2.764 - 1TET H9 34 3.865 1.389 2.291 - 1TET H10 35 4.005 1.348 2.096 - 1TET H11 36 4.017 1.117 1.989 - 1TET H12 37 3.778 0.967 2.306 - 1TET H13 38 3.970 0.890 1.986 - 1TET H14 39 3.726 0.864 2.146 - 1TET H15 40 4.113 0.851 2.185 - 1TET H16 41 4.021 0.702 2.149 - 1TET H17 42 3.965 0.811 2.277 - 1TET H18 43 4.039 1.196 2.503 - 1TET H19 44 4.230 1.044 2.528 - 2TET C23 45 3.751 0.722 1.998 - 2TET O3 46 3.838 0.668 1.929 - 2TET C24 47 3.610 0.675 2.010 - 2TET C25 48 3.507 0.751 2.062 - 2TET C26 49 3.375 0.696 2.074 - 2TET C27 50 3.348 0.566 2.040 - 2TET C28 51 3.209 0.513 2.037 - 2TET C29 52 3.114 0.538 2.140 - 2TET C30 53 2.984 0.485 2.115 - 2TET C31 54 2.945 0.417 2.004 - 2TET O4 55 2.814 0.390 2.001 - 2TET C32 56 2.767 0.317 1.883 - 2TET C33 57 3.044 0.382 1.911 - 2TET C34 58 3.172 0.424 1.931 - 2TET C35 59 3.142 0.604 2.269 - 2TET C36 60 3.056 0.710 2.308 - 2TET C37 61 3.060 0.774 2.434 - 2TET C38 62 3.155 0.736 2.521 - 2TET C39 63 3.249 0.635 2.487 - 2TET C40 64 3.240 0.567 2.361 - 2TET C41 65 3.352 0.594 2.588 - 2TET N2 66 3.474 0.527 2.540 - 2TET C42 67 3.288 0.498 2.694 - 2TET C43 68 3.457 0.489 1.993 - 2TET C44 69 3.583 0.549 1.976 - 2TET H20 70 3.516 0.858 2.085 - 2TET H21 71 3.298 0.764 2.112 - 2TET H22 72 2.907 0.504 2.189 - 2TET H23 73 2.750 0.397 1.810 - 2TET H24 74 2.681 0.256 1.911 - 2TET H25 75 2.840 0.245 1.845 - 2TET H26 76 3.030 0.316 1.826 - 2TET H27 77 3.241 0.388 1.857 - 2TET H28 78 2.985 0.751 2.236 - 2TET H29 79 3.001 0.862 2.455 - 2TET H30 80 3.156 0.789 2.617 - 2TET H31 81 3.309 0.488 2.333 - 2TET H32 82 3.385 0.687 2.638 - 2TET H33 83 3.467 0.480 2.450 - 2TET H34 84 3.277 0.397 2.657 - 2TET H35 85 3.195 0.545 2.727 - 2TET H36 86 3.347 0.493 2.786 - 2TET H37 87 3.447 0.384 1.971 - 2TET H38 88 3.659 0.489 1.927 - 3TET C45 89 3.601 0.557 2.582 - 3TET O5 90 3.620 0.616 2.688 - 3TET C46 91 3.716 0.518 2.495 - 3TET C47 92 3.711 0.518 2.354 - 3TET C48 93 3.822 0.490 2.274 - 3TET C49 94 3.946 0.464 2.336 - 3TET C50 95 4.069 0.451 2.256 - 3TET C51 96 4.083 0.363 2.145 - 3TET C52 97 4.210 0.353 2.087 - 3TET C53 98 4.315 0.427 2.123 - 3TET O6 99 4.427 0.418 2.039 - 3TET C54 100 4.494 0.542 2.003 - 3TET C55 101 4.309 0.511 2.234 - 3TET C56 102 4.184 0.517 2.302 - 3TET C57 103 3.979 0.277 2.097 - 3TET C58 104 3.933 0.284 1.961 - 3TET C59 105 3.841 0.189 1.924 - 3TET C60 106 3.798 0.088 2.014 - 3TET C61 107 3.847 0.074 2.148 - 3TET C62 108 3.933 0.180 2.187 - 3TET C63 109 3.799 -0.034 2.233 - 3TET N3 110 3.745 0.014 2.353 - 3TET C64 111 3.902 -0.144 2.265 - 3TET C65 112 3.954 0.461 2.475 - 3TET C66 113 3.841 0.485 2.551 - 3TET H39 114 3.622 0.551 2.300 - 3TET H40 115 3.814 0.490 2.166 - 3TET H41 116 4.213 0.295 1.995 - 3TET H42 117 4.571 0.558 2.078 - 3TET H43 118 4.432 0.631 2.018 - 3TET H44 119 4.535 0.541 1.901 - 3TET H45 120 4.398 0.568 2.260 - 3TET H46 121 4.176 0.592 2.380 - 3TET H47 122 3.962 0.354 1.883 - 3TET H48 123 3.791 0.193 1.828 - 3TET H49 124 3.724 0.019 1.974 - 3TET H50 125 3.959 0.174 2.292 - 3TET H51 126 3.719 -0.091 2.182 - 3TET H52 127 3.797 0.088 2.400 - 3TET H53 128 3.866 -0.209 2.345 - 3TET H54 129 3.999 -0.105 2.296 - 3TET H55 130 3.918 -0.212 2.181 - 3TET H56 131 4.048 0.446 2.528 - 3TET H57 132 3.856 0.480 2.658 - 4TET C67 133 3.641 -0.043 2.426 - 4TET O7 134 3.578 -0.131 2.374 - 4TET C68 135 3.584 0.022 2.547 - 4TET C69 136 3.496 -0.045 2.631 - 4TET C70 137 3.436 0.016 2.743 - 4TET C71 138 3.459 0.148 2.772 - 4TET C72 139 3.378 0.209 2.876 - 4TET C73 140 3.431 0.298 2.981 - 4TET C74 141 3.346 0.351 3.077 - 4TET C75 142 3.206 0.333 3.065 - 4TET O8 143 3.124 0.390 3.155 - 4TET C76 144 3.031 0.482 3.104 - 4TET C77 145 3.150 0.246 2.972 - 4TET C78 146 3.239 0.190 2.878 - 4TET C79 147 3.576 0.329 2.995 - 4TET C80 148 3.606 0.465 2.989 - 4TET C81 149 3.739 0.503 2.979 - 4TET C82 150 3.839 0.408 2.968 - 4TET C83 151 3.812 0.270 2.973 - 4TET C84 152 3.676 0.233 2.991 - 4TET C85 153 3.916 0.165 2.943 - 4TET N4 154 3.880 0.118 2.812 - 4TET C86 155 3.927 0.053 3.032 - 4TET C87 156 3.549 0.217 2.690 - 4TET C88 157 3.613 0.154 2.586 - 4TET H58 158 3.475 -0.146 2.597 - 4TET H59 159 3.376 -0.037 2.815 - 4TET H60 160 3.378 0.420 3.154 - 4TET H61 161 3.084 0.575 3.079 - 4TET H62 162 2.955 0.515 3.175 - 4TET H63 163 2.976 0.446 3.016 - 4TET H64 164 3.042 0.243 2.981 - 4TET H65 165 3.194 0.133 2.798 - 4TET H66 166 3.528 0.540 2.989 - 4TET H67 167 3.767 0.608 2.980 - 4TET H68 168 3.938 0.442 2.947 - 4TET H69 169 3.641 0.131 2.989 - 4TET H70 170 4.011 0.220 2.936 - 4TET H71 171 3.782 0.096 2.794 - 4TET H72 172 4.014 -0.008 3.002 - 4TET H73 173 3.835 -0.005 3.022 - 4TET H74 174 3.943 0.086 3.136 - 4TET H75 175 3.583 0.320 2.706 - 4TET H76 176 3.683 0.204 2.519 - 5CAP C89 177 4.345 0.583 2.666 - 5CAP O9 178 4.219 0.656 2.639 - 5CAP H77 179 4.393 0.566 2.569 - 5CAP H78 180 4.325 0.486 2.711 - 5CAP H79 181 4.413 0.639 2.729 - 6CAP C90 182 4.203 0.218 2.511 - 6CAP C91 183 4.199 0.119 2.630 - 6CAP C92 184 4.332 0.137 2.706 - 6CAP C93 185 4.198 -0.019 2.574 - 6CAP O10 186 4.095 0.160 2.721 - 6CAP C94 187 3.966 0.127 2.702 - 6CAP O11 188 3.916 0.100 2.593 - 6CAP H80 189 4.102 0.212 2.469 - 6CAP H81 190 4.282 0.194 2.439 - 6CAP H82 191 4.224 0.317 2.551 - 6CAP H83 192 4.325 0.083 2.801 - 6CAP H84 193 4.360 0.241 2.721 - 6CAP H85 194 4.414 0.099 2.645 - 6CAP H86 195 4.287 -0.030 2.512 - 6CAP H87 196 4.213 -0.094 2.652 - 6CAP H88 197 4.111 -0.036 2.510 - 4.32417 4.32417 4.32417 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 299800.0 - 197 - 1TET C1 1 4.151 0.815 2.747 - 1TET O1 2 4.264 0.865 2.756 - 1TET C2 3 4.043 0.899 2.693 - 1TET C3 4 3.909 0.885 2.731 - 1TET C4 5 3.816 0.981 2.689 - 1TET C5 6 3.852 1.093 2.617 - 1TET C6 7 3.753 1.194 2.568 - 1TET C7 8 3.742 1.246 2.433 - 1TET C8 9 3.647 1.345 2.398 - 1TET C9 10 3.559 1.395 2.496 - 1TET O2 11 3.455 1.483 2.466 - 1TET C10 12 3.432 1.520 2.333 - 1TET C11 13 3.573 1.348 2.629 - 1TET C12 14 3.663 1.241 2.659 - 1TET C13 15 3.820 1.199 2.321 - 1TET C14 16 3.896 1.285 2.249 - 1TET C15 17 3.972 1.238 2.138 - 1TET C16 18 3.970 1.105 2.101 - 1TET C17 19 3.896 1.013 2.172 - 1TET C18 20 3.822 1.059 2.289 - 1TET C19 21 3.899 0.858 2.139 - 1TET N1 22 3.760 0.813 2.120 - 1TET C20 23 3.974 0.785 2.248 - 1TET C21 24 3.983 1.106 2.574 - 1TET C22 25 4.081 1.011 2.609 - 1TET H1 26 3.880 0.805 2.797 - 1TET H2 27 3.710 0.972 2.709 - 1TET H3 28 3.643 1.382 2.296 - 1TET H4 29 3.346 1.588 2.324 - 1TET H5 30 3.418 1.435 2.265 - 1TET H6 31 3.511 1.580 2.287 - 1TET H7 32 3.514 1.387 2.711 - 1TET H8 33 3.671 1.208 2.762 - 1TET H9 34 3.911 1.391 2.271 - 1TET H10 35 4.037 1.305 2.082 - 1TET H11 36 4.029 1.078 2.014 - 1TET H12 37 3.765 0.986 2.346 - 1TET H13 38 3.964 0.842 2.053 - 1TET H14 39 3.682 0.865 2.158 - 1TET H15 40 4.002 0.685 2.215 - 1TET H16 41 3.919 0.780 2.343 - 1TET H17 42 4.066 0.837 2.277 - 1TET H18 43 4.017 1.190 2.515 - 1TET H19 44 4.185 1.020 2.581 - 2TET C23 45 3.732 0.694 2.051 - 2TET O3 46 3.815 0.620 1.997 - 2TET C24 47 3.593 0.649 2.047 - 2TET C25 48 3.483 0.737 2.058 - 2TET C26 49 3.349 0.696 2.068 - 2TET C27 50 3.320 0.563 2.049 - 2TET C28 51 3.185 0.508 2.051 - 2TET C29 52 3.091 0.540 2.156 - 2TET C30 53 2.964 0.487 2.149 - 2TET C31 54 2.919 0.410 2.037 - 2TET O4 55 2.788 0.382 2.041 - 2TET C32 56 2.737 0.323 1.923 - 2TET C33 57 3.014 0.370 1.936 - 2TET C34 58 3.146 0.422 1.950 - 2TET C35 59 3.122 0.625 2.274 - 2TET C36 60 3.052 0.743 2.293 - 2TET C37 61 3.072 0.823 2.406 - 2TET C38 62 3.174 0.786 2.493 - 2TET C39 63 3.253 0.668 2.473 - 2TET C40 64 3.228 0.593 2.356 - 2TET C41 65 3.364 0.642 2.575 - 2TET N2 66 3.484 0.585 2.509 - 2TET C42 67 3.312 0.531 2.672 - 2TET C43 68 3.425 0.474 2.022 - 2TET C44 69 3.559 0.517 2.013 - 2TET H20 70 3.498 0.844 2.059 - 2TET H21 71 3.276 0.774 2.090 - 2TET H22 72 2.892 0.513 2.225 - 2TET H23 73 2.629 0.319 1.938 - 2TET H24 74 2.774 0.224 1.896 - 2TET H25 75 2.755 0.391 1.839 - 2TET H26 76 2.984 0.310 1.851 - 2TET H27 77 3.219 0.415 1.871 - 2TET H28 78 2.981 0.777 2.218 - 2TET H29 79 3.015 0.915 2.419 - 2TET H30 80 3.191 0.845 2.584 - 2TET H31 81 3.283 0.501 2.335 - 2TET H32 82 3.387 0.732 2.632 - 2TET H33 83 3.472 0.545 2.416 - 2TET H34 84 3.394 0.508 2.740 - 2TET H35 85 3.280 0.437 2.624 - 2TET H36 86 3.234 0.581 2.731 - 2TET H37 87 3.408 0.370 2.002 - 2TET H38 88 3.635 0.442 1.996 - 3TET C45 89 3.607 0.575 2.564 - 3TET O5 90 3.624 0.638 2.671 - 3TET C46 91 3.711 0.522 2.489 - 3TET C47 92 3.701 0.494 2.356 - 3TET C48 93 3.813 0.451 2.278 - 3TET C49 94 3.938 0.445 2.337 - 3TET C50 95 4.064 0.425 2.265 - 3TET C51 96 4.089 0.343 2.149 - 3TET C52 97 4.216 0.335 2.089 - 3TET C53 98 4.326 0.406 2.145 - 3TET O6 99 4.451 0.413 2.090 - 3TET C54 100 4.504 0.293 2.033 - 3TET C55 101 4.302 0.497 2.252 - 3TET C56 102 4.175 0.505 2.313 - 3TET C57 103 3.983 0.257 2.102 - 3TET C58 104 3.911 0.280 1.983 - 3TET C59 105 3.801 0.198 1.951 - 3TET C60 106 3.767 0.089 2.028 - 3TET C61 107 3.847 0.060 2.139 - 3TET C62 108 3.954 0.146 2.175 - 3TET C63 109 3.809 -0.056 2.224 - 3TET N3 110 3.742 -0.002 2.341 - 3TET C64 111 3.923 -0.147 2.266 - 3TET C65 112 3.948 0.456 2.478 - 3TET C66 113 3.836 0.493 2.552 - 3TET H39 114 3.605 0.513 2.308 - 3TET H40 115 3.802 0.438 2.171 - 3TET H41 116 4.229 0.282 1.996 - 3TET H42 117 4.605 0.310 1.995 - 3TET H43 118 4.436 0.260 1.953 - 3TET H44 119 4.515 0.212 2.104 - 3TET H45 120 4.385 0.558 2.283 - 3TET H46 121 4.168 0.575 2.395 - 3TET H47 122 3.927 0.367 1.921 - 3TET H48 123 3.750 0.221 1.858 - 3TET H49 124 3.676 0.036 2.002 - 3TET H50 125 4.019 0.131 2.260 - 3TET H51 126 3.745 -0.121 2.164 - 3TET H52 127 3.797 0.060 2.401 - 3TET H53 128 3.885 -0.225 2.334 - 3TET H54 129 4.002 -0.090 2.314 - 3TET H55 130 3.974 -0.195 2.182 - 3TET H56 131 4.039 0.438 2.535 - 3TET H57 132 3.847 0.506 2.659 - 4TET C67 133 3.615 -0.036 2.386 - 4TET O7 134 3.540 -0.108 2.320 - 4TET C68 135 3.563 0.037 2.502 - 4TET C69 136 3.444 -0.012 2.568 - 4TET C70 137 3.401 0.053 2.683 - 4TET C71 138 3.459 0.177 2.726 - 4TET C72 139 3.399 0.248 2.845 - 4TET C73 140 3.479 0.316 2.945 - 4TET C74 141 3.415 0.380 3.049 - 4TET C75 142 3.276 0.380 3.064 - 4TET O8 143 3.197 0.435 3.168 - 4TET C76 144 3.257 0.526 3.261 - 4TET C77 145 3.200 0.318 2.966 - 4TET C78 146 3.265 0.245 2.866 - 4TET C79 147 3.627 0.316 2.945 - 4TET C80 148 3.694 0.434 2.948 - 4TET C81 149 3.827 0.435 2.920 - 4TET C82 150 3.899 0.321 2.887 - 4TET C83 151 3.833 0.197 2.895 - 4TET C84 152 3.698 0.198 2.933 - 4TET C85 153 3.906 0.072 2.863 - 4TET N4 154 3.906 0.039 2.722 - 4TET C86 155 3.860 -0.058 2.939 - 4TET C87 156 3.566 0.228 2.658 - 4TET C88 157 3.618 0.160 2.546 - 4TET H58 158 3.396 -0.094 2.517 - 4TET H59 159 3.319 0.004 2.736 - 4TET H60 160 3.476 0.418 3.129 - 4TET H61 161 3.274 0.625 3.216 - 4TET H62 162 3.345 0.482 3.309 - 4TET H63 163 3.189 0.531 3.346 - 4TET H64 164 3.092 0.309 2.972 - 4TET H65 165 3.212 0.184 2.794 - 4TET H66 166 3.637 0.525 2.935 - 4TET H67 167 3.876 0.532 2.912 - 4TET H68 168 3.997 0.334 2.843 - 4TET H69 169 3.640 0.106 2.933 - 4TET H70 170 4.011 0.088 2.887 - 4TET H71 171 3.813 0.021 2.682 - 4TET H72 172 3.757 -0.087 2.911 - 4TET H73 173 3.862 -0.037 3.046 - 4TET H74 174 3.932 -0.135 2.911 - 4TET H75 175 3.609 0.325 2.686 - 4TET H76 176 3.698 0.198 2.482 - 5CAP C89 177 4.223 0.612 2.828 - 5CAP O9 178 4.118 0.693 2.787 - 5CAP H77 179 4.292 0.584 2.748 - 5CAP H78 180 4.182 0.517 2.864 - 5CAP H79 181 4.285 0.657 2.906 - 6CAP C90 182 4.229 0.137 2.464 - 6CAP C91 183 4.222 0.151 2.616 - 6CAP C92 184 4.294 0.280 2.659 - 6CAP C93 185 4.290 0.028 2.682 - 6CAP O10 186 4.088 0.175 2.661 - 6CAP C94 187 3.991 0.090 2.632 - 6CAP O11 188 3.962 0.042 2.524 - 6CAP H80 189 4.185 0.040 2.437 - 6CAP H81 190 4.331 0.145 2.427 - 6CAP H82 191 4.173 0.220 2.419 - 6CAP H83 192 4.251 0.368 2.612 - 6CAP H84 193 4.403 0.276 2.641 - 6CAP H85 194 4.286 0.293 2.767 - 6CAP H86 195 4.288 0.039 2.791 - 6CAP H87 196 4.228 -0.057 2.653 - 6CAP H88 197 4.391 0.019 2.642 - 4.32516 4.32516 4.32516 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60000.0 - 197 - 1TET C1 1 3.666 1.059 2.097 - 1TET O1 2 3.546 1.045 2.086 - 1TET C2 3 3.723 1.104 2.222 - 1TET C3 4 3.631 1.147 2.320 - 1TET C4 5 3.671 1.197 2.434 - 1TET C5 6 3.807 1.216 2.464 - 1TET C6 7 3.840 1.265 2.602 - 1TET C7 8 3.944 1.213 2.687 - 1TET C8 9 3.968 1.273 2.806 - 1TET C9 10 3.895 1.383 2.850 - 1TET O2 11 3.918 1.434 2.976 - 1TET C10 12 3.821 1.530 3.027 - 1TET C11 13 3.801 1.437 2.765 - 1TET C12 14 3.769 1.375 2.646 - 1TET C13 15 4.020 1.096 2.651 - 1TET C14 16 4.162 1.100 2.637 - 1TET C15 17 4.225 0.980 2.606 - 1TET C16 18 4.161 0.861 2.581 - 1TET C17 19 4.022 0.857 2.586 - 1TET C18 20 3.954 0.976 2.620 - 1TET C19 21 3.944 0.728 2.559 - 1TET N1 22 3.816 0.743 2.487 - 1TET C20 23 3.919 0.663 2.694 - 1TET C21 24 3.900 1.159 2.373 - 1TET C22 25 3.858 1.117 2.248 - 1TET H1 26 3.524 1.146 2.300 - 1TET H2 27 3.596 1.232 2.504 - 1TET H3 28 4.042 1.228 2.872 - 1TET H4 29 3.857 1.577 3.120 - 1TET H5 30 3.719 1.491 3.030 - 1TET H6 31 3.823 1.615 2.957 - 1TET H7 32 3.741 1.524 2.789 - 1TET H8 33 3.689 1.417 2.584 - 1TET H9 34 4.222 1.189 2.651 - 1TET H10 35 4.333 0.974 2.600 - 1TET H11 36 4.219 0.772 2.552 - 1TET H12 37 3.846 0.971 2.625 - 1TET H13 38 4.014 0.659 2.510 - 1TET H14 39 3.728 0.716 2.530 - 1TET H15 40 4.016 0.630 2.732 - 1TET H16 41 3.861 0.571 2.692 - 1TET H17 42 3.872 0.736 2.761 - 1TET H18 43 4.006 1.152 2.393 - 1TET H19 44 3.930 1.084 2.173 - 2TET C23 45 3.810 0.741 2.347 - 2TET O3 46 3.914 0.737 2.277 - 2TET C24 47 3.681 0.738 2.274 - 2TET C25 48 3.670 0.670 2.150 - 2TET C26 49 3.546 0.656 2.083 - 2TET C27 50 3.428 0.705 2.137 - 2TET C28 51 3.299 0.701 2.064 - 2TET C29 52 3.175 0.666 2.118 - 2TET C30 53 3.059 0.668 2.029 - 2TET C31 54 3.065 0.700 1.891 - 2TET O4 55 2.954 0.689 1.813 - 2TET C32 56 2.927 0.804 1.729 - 2TET C33 57 3.190 0.730 1.839 - 2TET C34 58 3.304 0.736 1.924 - 2TET C35 59 3.158 0.611 2.250 - 2TET C36 60 3.074 0.681 2.335 - 2TET C37 61 3.048 0.637 2.463 - 2TET C38 62 3.110 0.525 2.509 - 2TET C39 63 3.208 0.458 2.436 - 2TET C40 64 3.237 0.505 2.306 - 2TET C41 65 3.291 0.348 2.494 - 2TET N2 66 3.407 0.326 2.416 - 2TET C42 67 3.220 0.210 2.497 - 2TET C43 68 3.438 0.767 2.261 - 2TET C44 69 3.557 0.784 2.324 - 2TET H20 70 3.760 0.628 2.106 - 2TET H21 71 3.534 0.595 1.994 - 2TET H22 72 2.960 0.638 2.061 - 2TET H23 73 2.916 0.895 1.789 - 2TET H24 74 2.832 0.788 1.679 - 2TET H25 75 3.007 0.815 1.654 - 2TET H26 76 3.190 0.764 1.736 - 2TET H27 77 3.394 0.768 1.873 - 2TET H28 78 3.016 0.764 2.299 - 2TET H29 79 2.976 0.689 2.524 - 2TET H30 80 3.094 0.489 2.611 - 2TET H31 81 3.316 0.481 2.236 - 2TET H32 82 3.318 0.378 2.595 - 2TET H33 83 3.423 0.241 2.362 - 2TET H34 84 3.138 0.211 2.569 - 2TET H35 85 3.288 0.129 2.527 - 2TET H36 86 3.187 0.186 2.396 - 2TET H37 87 3.346 0.806 2.302 - 2TET H38 88 3.555 0.847 2.412 - 3TET C45 89 3.526 0.398 2.428 - 3TET O5 90 3.542 0.472 2.524 - 3TET C46 91 3.635 0.365 2.340 - 3TET C47 92 3.774 0.400 2.371 - 3TET C48 93 3.869 0.389 2.274 - 3TET C49 94 3.837 0.327 2.153 - 3TET C50 95 3.935 0.323 2.040 - 3TET C51 96 3.965 0.200 1.973 - 3TET C52 97 4.061 0.204 1.867 - 3TET C53 98 4.122 0.325 1.837 - 3TET O6 99 4.218 0.312 1.735 - 3TET C54 100 4.257 0.416 1.642 - 3TET C55 101 4.098 0.439 1.906 - 3TET C56 102 4.007 0.439 2.014 - 3TET C57 103 3.918 0.068 2.017 - 3TET C58 104 3.859 -0.016 1.922 - 3TET C59 105 3.811 -0.141 1.966 - 3TET C60 106 3.835 -0.179 2.100 - 3TET C61 107 3.895 -0.091 2.191 - 3TET C62 108 3.938 0.032 2.145 - 3TET C63 109 3.909 -0.143 2.334 - 3TET N3 110 3.824 -0.064 2.424 - 3TET C64 111 4.051 -0.137 2.379 - 3TET C65 112 3.706 0.277 2.125 - 3TET C66 113 3.608 0.295 2.223 - 3TET H39 114 3.800 0.444 2.466 - 3TET H40 115 3.964 0.440 2.288 - 3TET H41 116 4.081 0.114 1.809 - 3TET H42 117 4.315 0.491 1.698 - 3TET H43 118 4.174 0.468 1.594 - 3TET H44 119 4.314 0.377 1.557 - 3TET H45 120 4.150 0.532 1.888 - 3TET H46 121 3.983 0.533 2.062 - 3TET H47 122 3.848 0.019 1.820 - 3TET H48 123 3.767 -0.211 1.897 - 3TET H49 124 3.808 -0.279 2.130 - 3TET H50 125 3.992 0.101 2.210 - 3TET H51 126 3.873 -0.246 2.336 - 3TET H52 127 3.872 0.011 2.474 - 3TET H53 128 4.103 -0.044 2.353 - 3TET H54 129 4.104 -0.220 2.329 - 3TET H55 130 4.052 -0.158 2.486 - 3TET H56 131 3.689 0.218 2.036 - 3TET H57 132 3.514 0.252 2.189 - 4TET C67 133 3.696 -0.090 2.457 - 4TET O7 134 3.647 -0.193 2.411 - 4TET C68 135 3.619 -0.018 2.558 - 4TET C69 136 3.508 -0.075 2.632 - 4TET C70 137 3.451 -0.004 2.732 - 4TET C71 138 3.483 0.135 2.759 - 4TET C72 139 3.403 0.206 2.871 - 4TET C73 140 3.462 0.296 2.959 - 4TET C74 141 3.387 0.359 3.055 - 4TET C75 142 3.250 0.329 3.075 - 4TET O8 143 3.175 0.392 3.174 - 4TET C76 144 3.238 0.419 3.299 - 4TET C77 145 3.186 0.228 2.994 - 4TET C78 146 3.264 0.178 2.892 - 4TET C79 147 3.603 0.333 2.961 - 4TET C80 148 3.644 0.466 2.957 - 4TET C81 149 3.781 0.505 2.971 - 4TET C82 150 3.874 0.405 2.981 - 4TET C83 151 3.846 0.268 2.966 - 4TET C84 152 3.708 0.236 2.971 - 4TET C85 153 3.965 0.162 2.972 - 4TET N4 154 3.962 0.077 2.852 - 4TET C86 155 3.955 0.071 3.096 - 4TET C87 156 3.583 0.192 2.684 - 4TET C88 157 3.654 0.116 2.592 - 4TET H58 158 3.473 -0.174 2.606 - 4TET H59 159 3.368 -0.051 2.782 - 4TET H60 160 3.437 0.432 3.118 - 4TET H61 161 3.314 0.497 3.295 - 4TET H62 162 3.281 0.327 3.339 - 4TET H63 163 3.156 0.454 3.362 - 4TET H64 164 3.081 0.202 3.000 - 4TET H65 165 3.214 0.106 2.828 - 4TET H66 166 3.568 0.543 2.948 - 4TET H67 167 3.809 0.608 2.989 - 4TET H68 168 3.976 0.438 3.003 - 4TET H69 169 3.681 0.131 2.972 - 4TET H70 170 4.057 0.221 2.974 - 4TET H71 171 3.872 0.040 2.825 - 4TET H72 172 3.884 -0.009 3.081 - 4TET H73 173 3.918 0.136 3.176 - 4TET H74 174 4.054 0.028 3.121 - 4TET H75 175 3.604 0.297 2.696 - 4TET H76 176 3.739 0.164 2.543 - 5CAP C89 177 3.715 0.977 1.871 - 5CAP O9 178 3.761 1.028 2.002 - 5CAP H77 179 3.627 0.913 1.884 - 5CAP H78 180 3.797 0.919 1.827 - 5CAP H79 181 3.690 1.063 1.810 - 6CAP C90 182 4.080 0.278 2.499 - 6CAP C91 183 4.180 0.239 2.607 - 6CAP C92 184 4.274 0.362 2.644 - 6CAP C93 185 4.273 0.121 2.553 - 6CAP O10 186 4.120 0.208 2.734 - 6CAP C94 187 4.028 0.114 2.734 - 6CAP O11 188 3.985 0.054 2.634 - 6CAP H80 189 4.135 0.346 2.432 - 6CAP H81 190 3.993 0.322 2.550 - 6CAP H82 191 4.055 0.194 2.434 - 6CAP H83 192 4.205 0.441 2.675 - 6CAP H84 193 4.329 0.399 2.556 - 6CAP H85 194 4.332 0.334 2.732 - 6CAP H86 195 4.318 0.158 2.460 - 6CAP H87 196 4.351 0.097 2.626 - 6CAP H88 197 4.214 0.031 2.530 - 4.32729 4.32729 4.32729 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80000.0 - 197 - 1TET C1 1 3.773 1.556 2.229 - 1TET O1 2 3.767 1.680 2.225 - 1TET C2 3 3.812 1.502 2.363 - 1TET C3 4 3.834 1.365 2.373 - 1TET C4 5 3.891 1.308 2.487 - 1TET C5 6 3.914 1.380 2.602 - 1TET C6 7 3.953 1.323 2.734 - 1TET C7 8 3.898 1.204 2.787 - 1TET C8 9 3.944 1.163 2.914 - 1TET C9 10 4.037 1.234 2.991 - 1TET O2 11 4.073 1.172 3.110 - 1TET C10 12 4.186 1.229 3.169 - 1TET C11 13 4.074 1.358 2.941 - 1TET C12 14 4.038 1.396 2.813 - 1TET C13 15 3.786 1.122 2.727 - 1TET C14 16 3.657 1.183 2.715 - 1TET C15 17 3.555 1.102 2.667 - 1TET C16 18 3.580 0.967 2.635 - 1TET C17 19 3.706 0.912 2.645 - 1TET C18 20 3.810 0.995 2.687 - 1TET C19 21 3.730 0.769 2.605 - 1TET N1 22 3.644 0.740 2.492 - 1TET C20 23 3.695 0.679 2.720 - 1TET C21 24 3.895 1.517 2.589 - 1TET C22 25 3.852 1.579 2.471 - 1TET H1 26 3.794 1.295 2.300 - 1TET H2 27 3.906 1.202 2.472 - 1TET H3 28 3.912 1.068 2.954 - 1TET H4 29 4.156 1.325 3.212 - 1TET H5 30 4.273 1.243 3.104 - 1TET H6 31 4.220 1.169 3.254 - 1TET H7 32 4.142 1.425 2.992 - 1TET H8 33 4.070 1.494 2.781 - 1TET H9 34 3.641 1.286 2.742 - 1TET H10 35 3.453 1.140 2.663 - 1TET H11 36 3.491 0.918 2.597 - 1TET H12 37 3.910 0.957 2.693 - 1TET H13 38 3.835 0.759 2.577 - 1TET H14 39 3.554 0.698 2.515 - 1TET H15 40 3.751 0.708 2.809 - 1TET H16 41 3.719 0.575 2.700 - 1TET H17 42 3.589 0.682 2.746 - 1TET H18 43 3.899 1.593 2.666 - 1TET H19 44 3.832 1.685 2.473 - 2TET C23 45 3.677 0.742 2.357 - 2TET O3 46 3.794 0.758 2.316 - 2TET C24 47 3.561 0.734 2.260 - 2TET C25 48 3.438 0.784 2.294 - 2TET C26 49 3.332 0.769 2.203 - 2TET C27 50 3.342 0.694 2.088 - 2TET C28 51 3.222 0.693 1.994 - 2TET C29 52 3.098 0.634 2.041 - 2TET C30 53 2.995 0.629 1.944 - 2TET C31 54 3.019 0.676 1.811 - 2TET O4 55 2.932 0.661 1.707 - 2TET C32 56 2.815 0.587 1.725 - 2TET C33 57 3.134 0.739 1.774 - 2TET C34 58 3.241 0.742 1.866 - 2TET C35 59 3.075 0.573 2.170 - 2TET C36 60 2.953 0.598 2.235 - 2TET C37 61 2.917 0.532 2.355 - 2TET C38 62 3.007 0.437 2.404 - 2TET C39 63 3.131 0.404 2.343 - 2TET C40 64 3.165 0.476 2.224 - 2TET C41 65 3.231 0.311 2.411 - 2TET N2 66 3.355 0.293 2.344 - 2TET C42 67 3.163 0.172 2.430 - 2TET C43 68 3.465 0.634 2.058 - 2TET C44 69 3.576 0.660 2.142 - 2TET H20 70 3.416 0.834 2.388 - 2TET H21 71 3.237 0.817 2.223 - 2TET H22 72 2.900 0.586 1.974 - 2TET H23 73 2.765 0.566 1.631 - 2TET H24 74 2.744 0.649 1.781 - 2TET H25 75 2.831 0.490 1.772 - 2TET H26 76 3.153 0.780 1.676 - 2TET H27 77 3.338 0.787 1.845 - 2TET H28 78 2.884 0.674 2.199 - 2TET H29 79 2.819 0.541 2.399 - 2TET H30 80 2.974 0.379 2.490 - 2TET H31 81 3.256 0.456 2.169 - 2TET H32 82 3.247 0.345 2.514 - 2TET H33 83 3.358 0.235 2.261 - 2TET H34 84 3.104 0.167 2.522 - 2TET H35 85 3.244 0.100 2.445 - 2TET H36 86 3.100 0.143 2.345 - 2TET H37 87 3.471 0.566 1.973 - 2TET H38 88 3.672 0.610 2.128 - 3TET C45 89 3.472 0.362 2.382 - 3TET O5 90 3.475 0.444 2.469 - 3TET C46 91 3.589 0.358 2.291 - 3TET C47 92 3.712 0.404 2.340 - 3TET C48 93 3.818 0.398 2.249 - 3TET C49 94 3.809 0.349 2.119 - 3TET C50 95 3.932 0.352 2.030 - 3TET C51 96 3.975 0.237 1.959 - 3TET C52 97 4.073 0.253 1.864 - 3TET C53 98 4.133 0.377 1.837 - 3TET O6 99 4.232 0.399 1.745 - 3TET C54 100 4.276 0.294 1.662 - 3TET C55 101 4.094 0.487 1.913 - 3TET C56 102 3.986 0.478 2.005 - 3TET C57 103 3.919 0.093 1.978 - 3TET C58 104 3.882 0.018 1.865 - 3TET C59 105 3.836 -0.113 1.884 - 3TET C60 106 3.830 -0.173 2.011 - 3TET C61 107 3.876 -0.098 2.125 - 3TET C62 108 3.911 0.031 2.109 - 3TET C63 109 3.864 -0.169 2.261 - 3TET N3 110 3.827 -0.075 2.365 - 3TET C64 111 4.000 -0.220 2.307 - 3TET C65 112 3.691 0.287 2.084 - 3TET C66 113 3.584 0.287 2.166 - 3TET H39 114 3.728 0.454 2.435 - 3TET H40 115 3.914 0.441 2.279 - 3TET H41 116 4.104 0.163 1.812 - 3TET H42 117 4.319 0.336 1.570 - 3TET H43 118 4.193 0.230 1.628 - 3TET H44 119 4.352 0.229 1.706 - 3TET H45 120 4.132 0.587 1.899 - 3TET H46 121 3.943 0.562 2.059 - 3TET H47 122 3.884 0.061 1.765 - 3TET H48 123 3.802 -0.171 1.799 - 3TET H49 124 3.806 -0.277 2.029 - 3TET H50 125 3.946 0.080 2.198 - 3TET H51 126 3.795 -0.254 2.259 - 3TET H52 127 3.901 -0.039 2.426 - 3TET H53 128 4.042 -0.288 2.232 - 3TET H54 129 3.982 -0.280 2.397 - 3TET H55 130 4.065 -0.133 2.321 - 3TET H56 131 3.676 0.246 1.985 - 3TET H57 132 3.491 0.236 2.139 - 4TET C67 133 3.695 -0.046 2.400 - 4TET O7 134 3.610 -0.114 2.352 - 4TET C68 135 3.666 0.046 2.502 - 4TET C69 136 3.537 0.045 2.571 - 4TET C70 137 3.504 0.132 2.669 - 4TET C71 138 3.594 0.228 2.714 - 4TET C72 139 3.553 0.325 2.823 - 4TET C73 140 3.631 0.373 2.936 - 4TET C74 141 3.580 0.463 3.028 - 4TET C75 142 3.456 0.517 3.010 - 4TET O8 143 3.414 0.610 3.106 - 4TET C76 144 3.281 0.597 3.155 - 4TET C77 145 3.377 0.474 2.900 - 4TET C78 146 3.424 0.376 2.811 - 4TET C79 147 3.779 0.334 2.956 - 4TET C80 148 3.876 0.431 2.999 - 4TET C81 149 4.010 0.401 3.018 - 4TET C82 150 4.052 0.266 3.009 - 4TET C83 151 3.958 0.169 2.970 - 4TET C84 152 3.825 0.203 2.942 - 4TET C85 153 4.009 0.026 2.944 - 4TET N4 154 3.980 -0.014 2.806 - 4TET C86 155 3.939 -0.078 3.030 - 4TET C87 156 3.716 0.238 2.647 - 4TET C88 157 3.753 0.149 2.543 - 4TET H58 158 3.459 -0.023 2.539 - 4TET H59 159 3.402 0.130 2.708 - 4TET H60 160 3.641 0.502 3.110 - 4TET H61 161 3.260 0.672 3.233 - 4TET H62 162 3.262 0.495 3.189 - 4TET H63 163 3.222 0.615 3.065 - 4TET H64 164 3.276 0.506 2.885 - 4TET H65 165 3.358 0.353 2.728 - 4TET H66 166 3.842 0.534 3.004 - 4TET H67 167 4.078 0.480 3.047 - 4TET H68 168 4.152 0.234 3.033 - 4TET H69 169 3.749 0.131 2.914 - 4TET H70 170 4.113 0.013 2.973 - 4TET H71 171 3.880 -0.005 2.784 - 4TET H72 172 3.982 -0.177 3.013 - 4TET H73 173 3.833 -0.083 3.003 - 4TET H74 174 3.939 -0.049 3.135 - 4TET H75 175 3.789 0.312 2.676 - 4TET H76 176 3.848 0.169 2.494 - 5CAP C89 177 3.683 1.547 2.014 - 5CAP O9 178 3.740 1.477 2.130 - 5CAP H77 179 3.600 1.608 2.050 - 5CAP H78 180 3.660 1.474 1.936 - 5CAP H79 181 3.761 1.606 1.966 - 6CAP C90 182 4.427 -0.014 2.751 - 6CAP C91 183 4.306 -0.046 2.665 - 6CAP C92 184 4.292 -0.198 2.656 - 6CAP C93 185 4.328 0.007 2.525 - 6CAP O10 186 4.198 0.019 2.739 - 6CAP C94 187 4.073 -0.014 2.704 - 6CAP O11 188 4.036 -0.047 2.595 - 6CAP H80 189 4.437 0.094 2.766 - 6CAP H81 190 4.517 -0.054 2.701 - 6CAP H82 191 4.422 -0.055 2.851 - 6CAP H83 192 4.260 -0.236 2.753 - 6CAP H84 193 4.392 -0.238 2.634 - 6CAP H85 194 4.234 -0.233 2.570 - 6CAP H86 195 4.368 -0.062 2.451 - 6CAP H87 196 4.229 0.028 2.482 - 6CAP H88 197 4.394 0.094 2.523 - 4.33390 4.33390 4.33390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86000.0 - 197 - 1TET C1 1 3.457 1.213 3.073 - 1TET O1 2 3.499 1.262 3.176 - 1TET C2 3 3.529 1.237 2.946 - 1TET C3 4 3.499 1.176 2.825 - 1TET C4 5 3.577 1.204 2.707 - 1TET C5 6 3.686 1.288 2.715 - 1TET C6 7 3.750 1.324 2.592 - 1TET C7 8 3.849 1.243 2.530 - 1TET C8 9 3.910 1.299 2.417 - 1TET C9 10 3.873 1.427 2.361 - 1TET O2 11 3.929 1.457 2.239 - 1TET C10 12 3.975 1.591 2.232 - 1TET C11 13 3.778 1.503 2.432 - 1TET C12 14 3.718 1.454 2.548 - 1TET C13 15 3.886 1.103 2.561 - 1TET C14 16 3.912 1.068 2.700 - 1TET C15 17 3.938 0.931 2.724 - 1TET C16 18 3.938 0.837 2.623 - 1TET C17 19 3.922 0.873 2.488 - 1TET C18 20 3.887 1.004 2.459 - 1TET C19 21 3.931 0.779 2.366 - 1TET N1 22 3.796 0.752 2.321 - 1TET C20 23 3.998 0.651 2.398 - 1TET C21 24 3.717 1.355 2.835 - 1TET C22 25 3.636 1.331 2.945 - 1TET H1 26 3.415 1.109 2.820 - 1TET H2 27 3.555 1.154 2.613 - 1TET H3 28 3.982 1.242 2.359 - 1TET H4 29 3.902 1.669 2.208 - 1TET H5 30 4.043 1.587 2.145 - 1TET H6 31 4.029 1.623 2.322 - 1TET H7 32 3.757 1.605 2.400 - 1TET H8 33 3.638 1.512 2.594 - 1TET H9 34 3.916 1.146 2.775 - 1TET H10 35 3.955 0.906 2.828 - 1TET H11 36 3.959 0.734 2.651 - 1TET H12 37 3.868 1.024 2.354 - 1TET H13 38 3.997 0.827 2.292 - 1TET H14 39 3.721 0.783 2.382 - 1TET H15 40 3.940 0.594 2.472 - 1TET H16 41 4.101 0.668 2.430 - 1TET H17 42 3.999 0.582 2.314 - 1TET H18 43 3.797 1.430 2.839 - 1TET H19 44 3.648 1.384 3.039 - 2TET C23 45 3.756 0.711 2.191 - 2TET O3 46 3.839 0.675 2.114 - 2TET C24 47 3.618 0.689 2.147 - 2TET C25 48 3.512 0.733 2.226 - 2TET C26 49 3.377 0.726 2.180 - 2TET C27 50 3.343 0.659 2.063 - 2TET C28 51 3.206 0.651 2.009 - 2TET C29 52 3.089 0.622 2.080 - 2TET C30 53 2.965 0.619 2.017 - 2TET C31 54 2.954 0.639 1.879 - 2TET O4 55 2.828 0.627 1.829 - 2TET C32 56 2.797 0.612 1.683 - 2TET C33 57 3.068 0.671 1.807 - 2TET C34 58 3.192 0.674 1.870 - 2TET C35 59 3.088 0.600 2.225 - 2TET C36 60 3.032 0.696 2.313 - 2TET C37 61 3.047 0.688 2.456 - 2TET C38 62 3.099 0.571 2.505 - 2TET C39 63 3.150 0.471 2.420 - 2TET C40 64 3.146 0.485 2.279 - 2TET C41 65 3.220 0.352 2.479 - 2TET N2 66 3.336 0.306 2.405 - 2TET C42 67 3.117 0.230 2.490 - 2TET C43 68 3.450 0.594 1.995 - 2TET C44 69 3.587 0.622 2.024 - 2TET H20 70 3.522 0.788 2.319 - 2TET H21 71 3.301 0.771 2.244 - 2TET H22 72 2.880 0.596 2.080 - 2TET H23 73 2.706 0.557 1.660 - 2TET H24 74 2.879 0.554 1.641 - 2TET H25 75 2.781 0.712 1.641 - 2TET H26 76 3.078 0.690 1.700 - 2TET H27 77 3.283 0.693 1.815 - 2TET H28 78 2.983 0.784 2.274 - 2TET H29 79 3.028 0.772 2.521 - 2TET H30 80 3.121 0.570 2.611 - 2TET H31 81 3.176 0.406 2.212 - 2TET H32 82 3.254 0.373 2.580 - 2TET H33 83 3.334 0.228 2.341 - 2TET H34 84 3.084 0.197 2.391 - 2TET H35 85 3.028 0.265 2.542 - 2TET H36 86 3.165 0.145 2.540 - 2TET H37 87 3.439 0.531 1.908 - 2TET H38 88 3.668 0.579 1.966 - 3TET C45 89 3.459 0.378 2.405 - 3TET O5 90 3.464 0.483 2.474 - 3TET C46 91 3.566 0.343 2.308 - 3TET C47 92 3.692 0.400 2.312 - 3TET C48 93 3.787 0.374 2.209 - 3TET C49 94 3.755 0.285 2.103 - 3TET C50 95 3.845 0.267 1.986 - 3TET C51 96 3.886 0.141 1.931 - 3TET C52 97 3.981 0.136 1.820 - 3TET C53 98 4.024 0.252 1.759 - 3TET O6 99 4.108 0.235 1.653 - 3TET C54 100 4.144 0.356 1.585 - 3TET C55 101 3.979 0.377 1.811 - 3TET C56 102 3.899 0.378 1.924 - 3TET C57 103 3.837 0.014 1.983 - 3TET C58 104 3.780 -0.085 1.902 - 3TET C59 105 3.740 -0.210 1.958 - 3TET C60 106 3.753 -0.235 2.090 - 3TET C61 107 3.801 -0.133 2.178 - 3TET C62 108 3.841 -0.012 2.120 - 3TET C63 109 3.823 -0.156 2.328 - 3TET N3 110 3.818 -0.033 2.406 - 3TET C64 111 3.960 -0.226 2.344 - 3TET C65 112 3.631 0.218 2.105 - 3TET C66 113 3.540 0.256 2.204 - 3TET H39 114 3.717 0.462 2.397 - 3TET H40 115 3.883 0.423 2.215 - 3TET H41 116 4.011 0.043 1.773 - 3TET H42 117 4.056 0.406 1.541 - 3TET H43 118 4.224 0.332 1.515 - 3TET H44 119 4.192 0.422 1.658 - 3TET H45 120 4.000 0.477 1.777 - 3TET H46 121 3.877 0.472 1.973 - 3TET H47 122 3.770 -0.069 1.795 - 3TET H48 123 3.701 -0.286 1.891 - 3TET H49 124 3.725 -0.332 2.128 - 3TET H50 125 3.881 0.067 2.184 - 3TET H51 126 3.739 -0.214 2.367 - 3TET H52 127 3.907 -0.002 2.441 - 3TET H53 128 4.032 -0.145 2.331 - 3TET H54 129 3.979 -0.307 2.274 - 3TET H55 130 3.956 -0.265 2.447 - 3TET H56 131 3.606 0.150 2.024 - 3TET H57 132 3.443 0.210 2.194 - 4TET C67 133 3.703 0.019 2.472 - 4TET O7 134 3.593 -0.031 2.461 - 4TET C68 135 3.719 0.141 2.564 - 4TET C69 136 3.608 0.170 2.648 - 4TET C70 137 3.618 0.282 2.729 - 4TET C71 138 3.738 0.360 2.737 - 4TET C72 139 3.744 0.474 2.830 - 4TET C73 140 3.857 0.491 2.923 - 4TET C74 141 3.866 0.618 2.989 - 4TET C75 142 3.763 0.714 2.986 - 4TET O8 143 3.778 0.834 3.043 - 4TET C76 144 3.698 0.947 3.006 - 4TET C77 145 3.653 0.682 2.909 - 4TET C78 146 3.639 0.567 2.835 - 4TET C79 147 3.967 0.397 2.940 - 4TET C80 148 4.100 0.435 2.959 - 4TET C81 149 4.200 0.341 2.980 - 4TET C82 150 4.168 0.204 2.984 - 4TET C83 151 4.034 0.162 2.975 - 4TET C84 152 3.936 0.263 2.954 - 4TET C85 153 4.004 0.010 2.977 - 4TET N4 154 3.965 -0.024 2.836 - 4TET C86 155 3.888 -0.026 3.071 - 4TET C87 156 3.845 0.325 2.655 - 4TET C88 157 3.832 0.220 2.568 - 4TET H58 158 3.521 0.105 2.648 - 4TET H59 159 3.531 0.318 2.782 - 4TET H60 160 3.951 0.648 3.048 - 4TET H61 161 3.675 0.950 2.899 - 4TET H62 162 3.752 1.040 3.026 - 4TET H63 163 3.605 0.955 3.063 - 4TET H64 164 3.568 0.749 2.904 - 4TET H65 165 3.556 0.547 2.767 - 4TET H66 166 4.128 0.539 2.955 - 4TET H67 167 4.303 0.366 2.999 - 4TET H68 168 4.246 0.129 2.990 - 4TET H69 169 3.835 0.226 2.938 - 4TET H70 170 4.091 -0.049 3.008 - 4TET H71 171 3.877 0.011 2.801 - 4TET H72 172 3.867 -0.133 3.064 - 4TET H73 173 3.795 0.024 3.043 - 4TET H74 174 3.915 -0.006 3.176 - 4TET H75 175 3.930 0.393 2.648 - 4TET H76 176 3.916 0.181 2.510 - 5CAP C89 177 3.285 1.091 3.183 - 5CAP O9 178 3.355 1.121 3.068 - 5CAP H77 179 3.352 1.053 3.262 - 5CAP H78 180 3.210 1.014 3.162 - 5CAP H79 181 3.234 1.180 3.221 - 6CAP C90 182 4.412 -0.100 2.726 - 6CAP C91 183 4.274 -0.089 2.658 - 6CAP C92 184 4.243 -0.220 2.589 - 6CAP C93 185 4.287 0.027 2.556 - 6CAP O10 186 4.187 -0.054 2.764 - 6CAP C94 187 4.056 -0.048 2.739 - 6CAP O11 188 4.005 -0.070 2.629 - 6CAP H80 189 4.411 -0.182 2.800 - 6CAP H81 190 4.430 -0.008 2.783 - 6CAP H82 191 4.493 -0.113 2.653 - 6CAP H83 192 4.206 -0.290 2.665 - 6CAP H84 193 4.333 -0.270 2.553 - 6CAP H85 194 4.160 -0.221 2.518 - 6CAP H86 195 4.196 0.038 2.497 - 6CAP H87 196 4.304 0.125 2.602 - 6CAP H88 197 4.371 0.006 2.490 - 4.33450 4.33450 4.33450 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94000.0 - 197 - 1TET C1 1 4.153 1.467 2.340 - 1TET O1 2 4.186 1.583 2.315 - 1TET C2 3 4.033 1.439 2.416 - 1TET C3 4 3.952 1.326 2.390 - 1TET C4 5 3.841 1.295 2.476 - 1TET C5 6 3.803 1.383 2.578 - 1TET C6 7 3.694 1.356 2.672 - 1TET C7 8 3.667 1.229 2.731 - 1TET C8 9 3.552 1.209 2.810 - 1TET C9 10 3.455 1.311 2.831 - 1TET O2 11 3.337 1.287 2.907 - 1TET C10 12 3.218 1.355 2.865 - 1TET C11 13 3.483 1.431 2.767 - 1TET C12 14 3.598 1.460 2.687 - 1TET C13 15 3.766 1.117 2.724 - 1TET C14 16 3.902 1.140 2.747 - 1TET C15 17 4.000 1.037 2.741 - 1TET C16 18 3.954 0.910 2.699 - 1TET C17 19 3.819 0.890 2.667 - 1TET C18 20 3.722 0.991 2.686 - 1TET C19 21 3.768 0.759 2.611 - 1TET N1 22 3.665 0.768 2.506 - 1TET C20 23 3.712 0.682 2.729 - 1TET C21 24 3.879 1.503 2.590 - 1TET C22 25 3.992 1.528 2.514 - 1TET H1 26 3.985 1.249 2.321 - 1TET H2 27 3.787 1.201 2.466 - 1TET H3 28 3.525 1.116 2.857 - 1TET H4 29 3.209 1.452 2.916 - 1TET H5 30 3.128 1.300 2.890 - 1TET H6 31 3.210 1.359 2.755 - 1TET H7 32 3.415 1.515 2.768 - 1TET H8 33 3.608 1.550 2.628 - 1TET H9 34 3.942 1.237 2.772 - 1TET H10 35 4.103 1.053 2.770 - 1TET H11 36 4.025 0.828 2.690 - 1TET H12 37 3.618 0.970 2.661 - 1TET H13 38 3.853 0.700 2.577 - 1TET H14 39 3.570 0.737 2.528 - 1TET H15 40 3.622 0.732 2.769 - 1TET H16 41 3.780 0.669 2.813 - 1TET H17 42 3.685 0.581 2.695 - 1TET H18 43 3.850 1.576 2.667 - 1TET H19 44 4.045 1.624 2.519 - 2TET C23 45 3.684 0.778 2.368 - 2TET O3 46 3.804 0.775 2.332 - 2TET C24 47 3.579 0.758 2.262 - 2TET C25 48 3.445 0.801 2.293 - 2TET C26 49 3.345 0.782 2.197 - 2TET C27 50 3.369 0.721 2.074 - 2TET C28 51 3.265 0.698 1.973 - 2TET C29 52 3.147 0.626 2.003 - 2TET C30 53 3.054 0.610 1.901 - 2TET C31 54 3.075 0.650 1.765 - 2TET O4 55 2.974 0.629 1.668 - 2TET C32 56 2.996 0.670 1.533 - 2TET C33 57 3.199 0.720 1.735 - 2TET C34 58 3.287 0.745 1.844 - 2TET C35 59 3.105 0.568 2.137 - 2TET C36 60 2.984 0.607 2.190 - 2TET C37 61 2.946 0.566 2.317 - 2TET C38 62 3.027 0.472 2.382 - 2TET C39 63 3.143 0.416 2.326 - 2TET C40 64 3.188 0.474 2.208 - 2TET C41 65 3.228 0.317 2.407 - 2TET N2 66 3.357 0.300 2.351 - 2TET C42 67 3.168 0.177 2.401 - 2TET C43 68 3.501 0.693 2.041 - 2TET C44 69 3.602 0.704 2.136 - 2TET H20 70 3.421 0.843 2.390 - 2TET H21 71 3.243 0.805 2.226 - 2TET H22 72 2.963 0.556 1.924 - 2TET H23 73 2.959 0.772 1.518 - 2TET H24 74 2.955 0.596 1.464 - 2TET H25 75 3.099 0.664 1.496 - 2TET H26 76 3.225 0.760 1.639 - 2TET H27 77 3.365 0.819 1.828 - 2TET H28 78 2.914 0.674 2.140 - 2TET H29 79 2.854 0.598 2.365 - 2TET H30 80 2.999 0.442 2.483 - 2TET H31 81 3.283 0.448 2.161 - 2TET H32 82 3.235 0.355 2.510 - 2TET H33 83 3.370 0.231 2.278 - 2TET H34 84 3.181 0.132 2.500 - 2TET H35 85 3.217 0.106 2.333 - 2TET H36 86 3.062 0.190 2.375 - 2TET H37 87 3.525 0.654 1.943 - 2TET H38 88 3.698 0.660 2.108 - 3TET C45 89 3.468 0.380 2.383 - 3TET O5 90 3.453 0.482 2.457 - 3TET C46 91 3.601 0.365 2.311 - 3TET C47 92 3.716 0.425 2.361 - 3TET C48 93 3.836 0.420 2.296 - 3TET C49 94 3.844 0.347 2.175 - 3TET C50 95 3.971 0.338 2.103 - 3TET C51 96 4.016 0.228 2.034 - 3TET C52 97 4.134 0.240 1.962 - 3TET C53 98 4.220 0.347 1.966 - 3TET O6 99 4.337 0.343 1.895 - 3TET C54 100 4.429 0.459 1.901 - 3TET C55 101 4.175 0.456 2.037 - 3TET C56 102 4.048 0.455 2.102 - 3TET C57 103 3.962 0.094 2.037 - 3TET C58 104 3.941 0.035 1.913 - 3TET C59 105 3.883 -0.095 1.904 - 3TET C60 106 3.852 -0.161 2.025 - 3TET C61 107 3.858 -0.098 2.152 - 3TET C62 108 3.927 0.027 2.156 - 3TET C63 109 3.820 -0.173 2.276 - 3TET N3 110 3.789 -0.074 2.385 - 3TET C64 111 3.933 -0.265 2.319 - 3TET C65 112 3.736 0.282 2.128 - 3TET C66 113 3.611 0.285 2.192 - 3TET H39 114 3.712 0.485 2.451 - 3TET H40 115 3.922 0.476 2.331 - 3TET H41 116 4.162 0.153 1.903 - 3TET H42 117 4.526 0.432 1.858 - 3TET H43 118 4.425 0.498 2.003 - 3TET H44 119 4.386 0.537 1.837 - 3TET H45 120 4.224 0.552 2.030 - 3TET H46 121 4.013 0.547 2.149 - 3TET H47 122 3.964 0.091 1.824 - 3TET H48 123 3.876 -0.135 1.803 - 3TET H49 124 3.817 -0.263 2.019 - 3TET H50 125 3.942 0.077 2.252 - 3TET H51 126 3.734 -0.240 2.259 - 3TET H52 127 3.863 -0.055 2.451 - 3TET H53 128 3.905 -0.318 2.411 - 3TET H54 129 4.024 -0.207 2.340 - 3TET H55 130 3.954 -0.346 2.248 - 3TET H56 131 3.736 0.230 2.032 - 3TET H57 132 3.530 0.240 2.134 - 4TET C67 133 3.659 -0.037 2.422 - 4TET O7 134 3.564 -0.085 2.363 - 4TET C68 135 3.634 0.073 2.519 - 4TET C69 136 3.510 0.076 2.583 - 4TET C70 137 3.489 0.173 2.684 - 4TET C71 138 3.586 0.268 2.718 - 4TET C72 139 3.568 0.374 2.825 - 4TET C73 140 3.645 0.392 2.942 - 4TET C74 141 3.603 0.499 3.030 - 4TET C75 142 3.489 0.579 3.009 - 4TET O8 143 3.468 0.676 3.100 - 4TET C76 144 3.401 0.792 3.060 - 4TET C77 145 3.409 0.546 2.904 - 4TET C78 146 3.448 0.449 2.809 - 4TET C79 147 3.774 0.330 2.976 - 4TET C80 148 3.885 0.406 3.027 - 4TET C81 149 4.003 0.334 3.055 - 4TET C82 150 4.020 0.199 3.018 - 4TET C83 151 3.918 0.134 2.951 - 4TET C84 152 3.789 0.192 2.945 - 4TET C85 153 3.946 -0.013 2.923 - 4TET N4 154 3.924 -0.036 2.778 - 4TET C86 155 3.854 -0.107 2.998 - 4TET C87 156 3.710 0.268 2.644 - 4TET C88 157 3.736 0.174 2.550 - 4TET H58 158 3.429 0.006 2.566 - 4TET H59 159 3.399 0.170 2.744 - 4TET H60 160 3.647 0.515 3.128 - 4TET H61 161 3.442 0.851 2.978 - 4TET H62 162 3.408 0.864 3.142 - 4TET H63 163 3.296 0.765 3.046 - 4TET H64 164 3.312 0.595 2.893 - 4TET H65 165 3.371 0.426 2.735 - 4TET H66 166 3.886 0.512 3.050 - 4TET H67 167 4.093 0.388 3.083 - 4TET H68 168 4.121 0.161 3.024 - 4TET H69 169 3.703 0.136 2.911 - 4TET H70 170 4.050 -0.031 2.952 - 4TET H71 171 3.853 0.022 2.734 - 4TET H72 172 3.754 -0.090 2.959 - 4TET H73 173 3.858 -0.078 3.104 - 4TET H74 174 3.887 -0.210 2.984 - 4TET H75 175 3.781 0.349 2.653 - 4TET H76 176 3.831 0.166 2.498 - 5CAP C89 177 4.344 1.371 2.225 - 5CAP O9 178 4.216 1.354 2.284 - 5CAP H77 179 4.404 1.427 2.298 - 5CAP H78 180 4.339 1.420 2.127 - 5CAP H79 181 4.392 1.275 2.207 - 6CAP C90 182 4.353 -0.211 2.756 - 6CAP C91 183 4.232 -0.187 2.672 - 6CAP C92 184 4.164 -0.324 2.640 - 6CAP C93 185 4.284 -0.120 2.545 - 6CAP O10 186 4.140 -0.101 2.745 - 6CAP C94 187 4.019 -0.073 2.692 - 6CAP O11 188 3.988 -0.062 2.577 - 6CAP H80 189 4.403 -0.114 2.770 - 6CAP H81 190 4.422 -0.283 2.713 - 6CAP H82 191 4.317 -0.247 2.853 - 6CAP H83 192 4.235 -0.392 2.594 - 6CAP H84 193 4.075 -0.313 2.577 - 6CAP H85 194 4.130 -0.368 2.733 - 6CAP H86 195 4.205 -0.100 2.472 - 6CAP H87 196 4.340 -0.031 2.573 - 6CAP H88 197 4.353 -0.189 2.496 - 4.32679 4.32679 4.32679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104000.0 - 197 - 1TET C1 1 4.175 0.692 2.684 - 1TET O1 2 4.128 0.590 2.731 - 1TET C2 3 4.101 0.821 2.701 - 1TET C3 4 3.980 0.821 2.772 - 1TET C4 5 3.911 0.939 2.793 - 1TET C5 6 3.962 1.059 2.745 - 1TET C6 7 3.886 1.183 2.758 - 1TET C7 8 3.748 1.204 2.728 - 1TET C8 9 3.698 1.328 2.760 - 1TET C9 10 3.779 1.431 2.818 - 1TET O2 11 3.722 1.554 2.850 - 1TET C10 12 3.788 1.641 2.937 - 1TET C11 13 3.912 1.406 2.851 - 1TET C12 14 3.966 1.283 2.821 - 1TET C13 15 3.659 1.108 2.656 - 1TET C14 16 3.520 1.113 2.674 - 1TET C15 17 3.436 1.014 2.615 - 1TET C16 18 3.492 0.917 2.528 - 1TET C17 19 3.630 0.923 2.491 - 1TET C18 20 3.712 1.015 2.558 - 1TET C19 21 3.694 0.820 2.396 - 1TET N1 22 3.592 0.765 2.310 - 1TET C20 23 3.769 0.700 2.459 - 1TET C21 24 4.079 1.057 2.673 - 1TET C22 25 4.148 0.941 2.651 - 1TET H1 26 3.930 0.735 2.817 - 1TET H2 27 3.817 0.937 2.848 - 1TET H3 28 3.595 1.350 2.733 - 1TET H4 29 3.724 1.724 2.968 - 1TET H5 30 3.879 1.683 2.894 - 1TET H6 31 3.821 1.589 3.028 - 1TET H7 32 3.984 1.478 2.887 - 1TET H8 33 4.066 1.268 2.858 - 1TET H9 34 3.479 1.180 2.749 - 1TET H10 35 3.329 1.013 2.634 - 1TET H11 36 3.429 0.837 2.491 - 1TET H12 37 3.816 1.023 2.528 - 1TET H13 38 3.765 0.876 2.335 - 1TET H14 39 3.496 0.767 2.347 - 1TET H15 40 3.828 0.742 2.541 - 1TET H16 41 3.831 0.655 2.381 - 1TET H17 42 3.701 0.623 2.495 - 1TET H18 43 4.107 1.154 2.630 - 1TET H19 44 4.238 0.937 2.589 - 2TET C23 45 3.611 0.730 2.179 - 2TET O3 46 3.720 0.728 2.126 - 2TET C24 47 3.491 0.698 2.091 - 2TET C25 48 3.509 0.629 1.970 - 2TET C26 49 3.401 0.589 1.887 - 2TET C27 50 3.268 0.624 1.926 - 2TET C28 51 3.157 0.588 1.840 - 2TET C29 52 3.029 0.561 1.889 - 2TET C30 53 2.922 0.548 1.795 - 2TET C31 54 2.933 0.549 1.661 - 2TET O4 55 2.825 0.520 1.591 - 2TET C32 56 2.847 0.486 1.456 - 2TET C33 57 3.062 0.571 1.612 - 2TET C34 58 3.172 0.597 1.699 - 2TET C35 59 2.990 0.538 2.034 - 2TET C36 60 2.875 0.598 2.083 - 2TET C37 61 2.834 0.584 2.220 - 2TET C38 62 2.913 0.505 2.309 - 2TET C39 63 3.032 0.442 2.264 - 2TET C40 64 3.071 0.463 2.128 - 2TET C41 65 3.112 0.369 2.370 - 2TET N2 66 3.248 0.332 2.312 - 2TET C42 67 3.042 0.239 2.406 - 2TET C43 68 3.248 0.694 2.043 - 2TET C44 69 3.357 0.721 2.132 - 2TET H20 70 3.612 0.605 1.944 - 2TET H21 71 3.429 0.532 1.800 - 2TET H22 72 2.823 0.534 1.839 - 2TET H23 73 2.757 0.464 1.399 - 2TET H24 74 2.909 0.396 1.448 - 2TET H25 75 2.893 0.575 1.411 - 2TET H26 76 3.081 0.565 1.504 - 2TET H27 77 3.271 0.611 1.658 - 2TET H28 78 2.804 0.657 2.026 - 2TET H29 79 2.740 0.623 2.257 - 2TET H30 80 2.885 0.501 2.415 - 2TET H31 81 3.164 0.422 2.092 - 2TET H32 82 3.117 0.434 2.458 - 2TET H33 83 3.275 0.234 2.304 - 2TET H34 84 3.092 0.191 2.491 - 2TET H35 85 3.054 0.168 2.325 - 2TET H36 86 2.935 0.253 2.425 - 2TET H37 87 3.150 0.729 2.073 - 2TET H38 88 3.326 0.768 2.224 - 3TET C45 89 3.357 0.412 2.325 - 3TET O5 90 3.347 0.515 2.390 - 3TET C46 91 3.477 0.359 2.264 - 3TET C47 92 3.605 0.385 2.320 - 3TET C48 93 3.719 0.345 2.251 - 3TET C49 94 3.706 0.273 2.129 - 3TET C50 95 3.830 0.252 2.053 - 3TET C51 96 3.873 0.129 2.004 - 3TET C52 97 3.990 0.116 1.931 - 3TET C53 98 4.068 0.233 1.901 - 3TET O6 99 4.175 0.209 1.823 - 3TET C54 100 4.253 0.317 1.777 - 3TET C55 101 4.026 0.358 1.951 - 3TET C56 102 3.913 0.364 2.027 - 3TET C57 103 3.794 0.006 2.032 - 3TET C58 104 3.766 -0.070 1.922 - 3TET C59 105 3.703 -0.193 1.932 - 3TET C60 106 3.675 -0.243 2.058 - 3TET C61 107 3.701 -0.162 2.175 - 3TET C62 108 3.765 -0.040 2.163 - 3TET C63 109 3.667 -0.221 2.315 - 3TET N3 110 3.670 -0.121 2.422 - 3TET C64 111 3.763 -0.334 2.358 - 3TET C65 112 3.577 0.244 2.075 - 3TET C66 113 3.463 0.286 2.143 - 3TET H39 114 3.615 0.434 2.416 - 3TET H40 115 3.818 0.372 2.289 - 3TET H41 116 4.028 0.017 1.913 - 3TET H42 117 4.344 0.284 1.726 - 3TET H43 118 4.290 0.381 1.857 - 3TET H44 119 4.186 0.379 1.718 - 3TET H45 120 4.079 0.445 1.916 - 3TET H46 121 3.880 0.463 2.055 - 3TET H47 122 3.791 -0.040 1.821 - 3TET H48 123 3.691 -0.252 1.841 - 3TET H49 124 3.623 -0.339 2.064 - 3TET H50 125 3.793 0.019 2.250 - 3TET H51 126 3.568 -0.268 2.312 - 3TET H52 127 3.760 -0.089 2.459 - 3TET H53 128 3.864 -0.296 2.341 - 3TET H54 129 3.740 -0.420 2.295 - 3TET H55 130 3.746 -0.355 2.464 - 3TET H56 131 3.562 0.200 1.976 - 3TET H57 132 3.368 0.275 2.090 - 4TET C67 133 3.564 -0.035 2.448 - 4TET O7 134 3.456 -0.062 2.397 - 4TET C68 135 3.577 0.091 2.522 - 4TET C69 136 3.468 0.147 2.591 - 4TET C70 137 3.490 0.257 2.675 - 4TET C71 138 3.616 0.322 2.684 - 4TET C72 139 3.635 0.445 2.762 - 4TET C73 140 3.721 0.452 2.870 - 4TET C74 141 3.728 0.574 2.941 - 4TET C75 142 3.634 0.678 2.917 - 4TET O8 143 3.644 0.790 2.988 - 4TET C76 144 3.545 0.891 2.993 - 4TET C77 145 3.549 0.667 2.805 - 4TET C78 146 3.549 0.554 2.728 - 4TET C79 147 3.806 0.338 2.901 - 4TET C80 148 3.750 0.236 2.978 - 4TET C81 149 3.828 0.126 3.019 - 4TET C82 150 3.961 0.117 2.983 - 4TET C83 151 4.020 0.223 2.903 - 4TET C84 152 3.940 0.330 2.864 - 4TET C85 153 4.167 0.222 2.861 - 4TET N4 154 4.233 0.341 2.924 - 4TET C86 155 4.180 0.219 2.713 - 4TET C87 156 3.722 0.264 2.612 - 4TET C88 157 3.707 0.154 2.528 - 4TET H58 158 3.369 0.104 2.580 - 4TET H59 159 3.417 0.292 2.747 - 4TET H60 160 3.801 0.591 3.019 - 4TET H61 161 3.448 0.842 3.009 - 4TET H62 162 3.532 0.949 2.901 - 4TET H63 163 3.564 0.954 3.079 - 4TET H64 164 3.478 0.744 2.773 - 4TET H65 165 3.483 0.562 2.641 - 4TET H66 166 3.644 0.239 3.005 - 4TET H67 167 3.770 0.052 3.074 - 4TET H68 168 4.029 0.039 3.014 - 4TET H69 169 3.974 0.412 2.801 - 4TET H70 170 4.218 0.134 2.902 - 4TET H71 171 4.183 0.429 2.934 - 4TET H72 172 4.283 0.244 2.683 - 4TET H73 173 4.113 0.294 2.670 - 4TET H74 174 4.149 0.122 2.673 - 4TET H75 175 3.819 0.312 2.621 - 4TET H76 176 3.791 0.116 2.471 - 5CAP C89 177 4.344 0.557 2.592 - 5CAP O9 178 4.290 0.694 2.613 - 5CAP H77 179 4.419 0.569 2.514 - 5CAP H78 180 4.266 0.489 2.559 - 5CAP H79 181 4.386 0.505 2.678 - 6CAP C90 182 4.523 0.661 3.075 - 6CAP C91 183 4.526 0.512 3.032 - 6CAP C92 184 4.579 0.421 3.146 - 6CAP C93 185 4.623 0.510 2.911 - 6CAP O10 186 4.398 0.481 2.986 - 6CAP C94 187 4.366 0.354 2.940 - 6CAP O11 188 4.440 0.258 2.913 - 6CAP H80 189 4.627 0.685 3.101 - 6CAP H81 190 4.461 0.678 3.162 - 6CAP H82 191 4.488 0.727 2.995 - 6CAP H83 192 4.574 0.318 3.109 - 6CAP H84 193 4.516 0.421 3.236 - 6CAP H85 194 4.684 0.439 3.170 - 6CAP H86 195 4.576 0.577 2.837 - 6CAP H87 196 4.721 0.545 2.946 - 6CAP H88 197 4.637 0.409 2.872 - 4.32371 4.32371 4.32371 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114000.0 - 197 - 1TET C1 1 3.691 1.105 1.936 - 1TET O1 2 3.779 1.168 1.878 - 1TET C2 3 3.650 1.155 2.071 - 1TET C3 4 3.508 1.147 2.108 - 1TET C4 5 3.467 1.200 2.228 - 1TET C5 6 3.552 1.263 2.322 - 1TET C6 7 3.512 1.321 2.453 - 1TET C7 8 3.586 1.325 2.574 - 1TET C8 9 3.530 1.385 2.694 - 1TET C9 10 3.400 1.442 2.700 - 1TET O2 11 3.336 1.499 2.802 - 1TET C10 12 3.401 1.513 2.921 - 1TET C11 13 3.333 1.440 2.577 - 1TET C12 14 3.385 1.382 2.457 - 1TET C13 15 3.708 1.255 2.589 - 1TET C14 16 3.824 1.323 2.645 - 1TET C15 17 3.944 1.251 2.655 - 1TET C16 18 3.957 1.119 2.622 - 1TET C17 19 3.850 1.049 2.568 - 1TET C18 20 3.730 1.120 2.548 - 1TET C19 21 3.866 0.899 2.546 - 1TET N1 22 3.762 0.839 2.460 - 1TET C20 23 3.868 0.815 2.671 - 1TET C21 24 3.686 1.265 2.283 - 1TET C22 25 3.738 1.211 2.163 - 1TET H1 26 3.432 1.097 2.050 - 1TET H2 27 3.362 1.195 2.254 - 1TET H3 28 3.592 1.379 2.783 - 1TET H4 29 3.495 1.567 2.906 - 1TET H5 30 3.425 1.421 2.975 - 1TET H6 31 3.337 1.576 2.983 - 1TET H7 32 3.238 1.492 2.575 - 1TET H8 33 3.326 1.399 2.368 - 1TET H9 34 3.820 1.425 2.680 - 1TET H10 35 4.026 1.304 2.703 - 1TET H11 36 4.048 1.064 2.639 - 1TET H12 37 3.638 1.073 2.513 - 1TET H13 38 3.963 0.877 2.500 - 1TET H14 39 3.671 0.821 2.504 - 1TET H15 40 3.771 0.816 2.722 - 1TET H16 41 3.931 0.855 2.751 - 1TET H17 42 3.908 0.715 2.651 - 1TET H18 43 3.748 1.328 2.346 - 1TET H19 44 3.842 1.227 2.135 - 2TET C23 45 3.769 0.821 2.326 - 2TET O3 46 3.878 0.815 2.274 - 2TET C24 47 3.643 0.797 2.243 - 2TET C25 48 3.517 0.836 2.301 - 2TET C26 49 3.401 0.822 2.227 - 2TET C27 50 3.400 0.765 2.104 - 2TET C28 51 3.275 0.730 2.027 - 2TET C29 52 3.160 0.677 2.090 - 2TET C30 53 3.043 0.677 2.011 - 2TET C31 54 3.038 0.721 1.882 - 2TET O4 55 2.918 0.722 1.813 - 2TET C32 56 2.800 0.669 1.872 - 2TET C33 57 3.155 0.763 1.820 - 2TET C34 58 3.273 0.767 1.893 - 2TET C35 59 3.148 0.632 2.235 - 2TET C36 60 3.053 0.685 2.319 - 2TET C37 61 3.036 0.639 2.447 - 2TET C38 62 3.123 0.540 2.494 - 2TET C39 63 3.223 0.480 2.412 - 2TET C40 64 3.230 0.527 2.283 - 2TET C41 65 3.320 0.374 2.465 - 2TET N2 66 3.451 0.389 2.403 - 2TET C42 67 3.258 0.234 2.433 - 2TET C43 68 3.525 0.731 2.046 - 2TET C44 69 3.643 0.746 2.114 - 2TET H20 70 3.520 0.873 2.403 - 2TET H21 71 3.304 0.852 2.265 - 2TET H22 72 2.954 0.633 2.057 - 2TET H23 73 2.820 0.561 1.877 - 2TET H24 74 2.719 0.682 1.800 - 2TET H25 75 2.773 0.718 1.966 - 2TET H26 76 3.164 0.791 1.715 - 2TET H27 77 3.361 0.807 1.842 - 2TET H28 78 2.987 0.759 2.274 - 2TET H29 79 2.960 0.680 2.513 - 2TET H30 80 3.118 0.514 2.600 - 2TET H31 81 3.302 0.484 2.215 - 2TET H32 82 3.332 0.380 2.573 - 2TET H33 83 3.480 0.308 2.347 - 2TET H34 84 3.190 0.208 2.514 - 2TET H35 85 3.333 0.158 2.415 - 2TET H36 86 3.194 0.237 2.344 - 2TET H37 87 3.522 0.687 1.948 - 2TET H38 88 3.736 0.731 2.060 - 3TET C45 89 3.550 0.486 2.427 - 3TET O5 90 3.532 0.561 2.525 - 3TET C46 91 3.678 0.478 2.353 - 3TET C47 92 3.802 0.504 2.425 - 3TET C48 93 3.928 0.490 2.359 - 3TET C49 94 3.939 0.448 2.228 - 3TET C50 95 4.078 0.440 2.168 - 3TET C51 96 4.115 0.330 2.084 - 3TET C52 97 4.243 0.319 2.041 - 3TET C53 98 4.337 0.419 2.064 - 3TET O6 99 4.471 0.418 2.024 - 3TET C54 100 4.524 0.289 1.975 - 3TET C55 101 4.292 0.536 2.131 - 3TET C56 102 4.164 0.545 2.192 - 3TET C57 103 4.024 0.219 2.057 - 3TET C58 104 3.983 0.195 1.926 - 3TET C59 105 3.903 0.088 1.898 - 3TET C60 106 3.851 0.013 2.004 - 3TET C61 107 3.881 0.038 2.134 - 3TET C62 108 3.973 0.142 2.161 - 3TET C63 109 3.809 -0.045 2.241 - 3TET N3 110 3.818 0.016 2.370 - 3TET C64 111 3.886 -0.180 2.241 - 3TET C65 112 3.820 0.427 2.159 - 3TET C66 113 3.690 0.442 2.217 - 3TET H39 114 3.818 0.526 2.531 - 3TET H40 115 4.016 0.524 2.412 - 3TET H41 116 4.272 0.232 1.982 - 3TET H42 117 4.631 0.298 1.957 - 3TET H43 118 4.469 0.249 1.888 - 3TET H44 119 4.506 0.220 2.058 - 3TET H45 120 4.357 0.623 2.136 - 3TET H46 121 4.126 0.636 2.238 - 3TET H47 122 4.028 0.250 1.845 - 3TET H48 123 3.889 0.040 1.801 - 3TET H49 124 3.784 -0.068 1.978 - 3TET H50 125 3.985 0.162 2.267 - 3TET H51 126 3.705 -0.066 2.216 - 3TET H52 127 3.870 -0.031 2.444 - 3TET H53 128 3.875 -0.226 2.143 - 3TET H54 129 3.842 -0.250 2.312 - 3TET H55 130 3.993 -0.168 2.258 - 3TET H56 131 3.817 0.410 2.052 - 3TET H57 132 3.600 0.428 2.158 - 4TET C67 133 3.720 0.103 2.420 - 4TET O7 134 3.628 0.138 2.343 - 4TET C68 135 3.729 0.153 2.557 - 4TET C69 136 3.622 0.215 2.612 - 4TET C70 137 3.635 0.294 2.727 - 4TET C71 138 3.762 0.306 2.793 - 4TET C72 139 3.781 0.383 2.910 - 4TET C73 140 3.837 0.318 3.027 - 4TET C74 141 3.851 0.401 3.144 - 4TET C75 142 3.809 0.535 3.154 - 4TET O8 143 3.827 0.596 3.274 - 4TET C76 144 3.758 0.722 3.290 - 4TET C77 145 3.756 0.592 3.034 - 4TET C78 146 3.736 0.515 2.910 - 4TET C79 147 3.892 0.177 3.039 - 4TET C80 148 4.024 0.158 3.090 - 4TET C81 149 4.077 0.030 3.101 - 4TET C82 150 4.005 -0.084 3.064 - 4TET C83 151 3.872 -0.067 3.010 - 4TET C84 152 3.819 0.062 3.001 - 4TET C85 153 3.788 -0.184 2.953 - 4TET N4 154 3.791 -0.184 2.803 - 4TET C86 155 3.643 -0.183 3.006 - 4TET C87 156 3.863 0.233 2.736 - 4TET C88 157 3.852 0.155 2.626 - 4TET H58 158 3.522 0.205 2.570 - 4TET H59 159 3.544 0.343 2.760 - 4TET H60 160 3.893 0.359 3.235 - 4TET H61 161 3.650 0.702 3.291 - 4TET H62 162 3.787 0.794 3.214 - 4TET H63 163 3.790 0.762 3.388 - 4TET H64 164 3.742 0.699 3.033 - 4TET H65 165 3.710 0.563 2.817 - 4TET H66 166 4.097 0.235 3.113 - 4TET H67 167 4.175 0.007 3.144 - 4TET H68 168 4.045 -0.184 3.073 - 4TET H69 169 3.716 0.065 2.967 - 4TET H70 170 3.833 -0.277 2.987 - 4TET H71 171 3.719 -0.130 2.754 - 4TET H72 172 3.580 -0.108 2.959 - 4TET H73 173 3.633 -0.162 3.112 - 4TET H74 174 3.598 -0.280 2.985 - 4TET H75 175 3.953 0.234 2.796 - 4TET H76 176 3.941 0.111 2.583 - 5CAP C89 177 3.675 0.939 1.771 - 5CAP O9 178 3.624 0.998 1.885 - 5CAP H77 179 3.674 1.014 1.692 - 5CAP H78 180 3.614 0.856 1.736 - 5CAP H79 181 3.780 0.910 1.784 - 6CAP C90 182 4.178 -0.187 2.622 - 6CAP C91 183 4.123 -0.312 2.696 - 6CAP C92 184 4.227 -0.354 2.803 - 6CAP C93 185 4.089 -0.427 2.601 - 6CAP O10 186 4.015 -0.276 2.783 - 6CAP C94 187 3.901 -0.215 2.729 - 6CAP O11 188 3.877 -0.191 2.610 - 6CAP H80 189 4.224 -0.110 2.685 - 6CAP H81 190 4.104 -0.137 2.558 - 6CAP H82 191 4.253 -0.220 2.551 - 6CAP H83 192 4.227 -0.288 2.890 - 6CAP H84 193 4.326 -0.367 2.757 - 6CAP H85 194 4.207 -0.458 2.831 - 6CAP H86 195 4.035 -0.509 2.649 - 6CAP H87 196 4.033 -0.395 2.513 - 6CAP H88 197 4.180 -0.472 2.561 - 4.31938 4.31938 4.31938 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118000.0 - 197 - 1TET C1 1 3.341 1.200 2.240 - 1TET O1 2 3.249 1.173 2.320 - 1TET C2 3 3.476 1.223 2.288 - 1TET C3 4 3.578 1.257 2.190 - 1TET C4 5 3.709 1.272 2.231 - 1TET C5 6 3.749 1.268 2.367 - 1TET C6 7 3.892 1.298 2.405 - 1TET C7 8 3.966 1.215 2.495 - 1TET C8 9 4.096 1.257 2.529 - 1TET C9 10 4.156 1.371 2.478 - 1TET O2 11 4.277 1.418 2.519 - 1TET C10 12 4.388 1.320 2.516 - 1TET C11 13 4.083 1.441 2.381 - 1TET C12 14 3.952 1.413 2.344 - 1TET C13 15 3.915 1.091 2.556 - 1TET C14 16 3.931 1.067 2.687 - 1TET C15 17 3.889 0.945 2.748 - 1TET C16 18 3.826 0.855 2.674 - 1TET C17 19 3.811 0.871 2.538 - 1TET C18 20 3.855 0.988 2.478 - 1TET C19 21 3.774 0.763 2.443 - 1TET N1 22 3.657 0.804 2.364 - 1TET C20 23 3.743 0.625 2.504 - 1TET C21 24 3.646 1.234 2.456 - 1TET C22 25 3.514 1.207 2.417 - 1TET H1 26 3.555 1.277 2.085 - 1TET H2 27 3.783 1.292 2.154 - 1TET H3 28 4.160 1.208 2.602 - 1TET H4 29 4.374 1.247 2.436 - 1TET H5 30 4.389 1.263 2.610 - 1TET H6 31 4.480 1.375 2.492 - 1TET H7 32 4.140 1.520 2.333 - 1TET H8 33 3.895 1.471 2.273 - 1TET H9 34 3.975 1.138 2.759 - 1TET H10 35 3.902 0.935 2.855 - 1TET H11 36 3.786 0.762 2.715 - 1TET H12 37 3.841 1.011 2.372 - 1TET H13 38 3.854 0.746 2.370 - 1TET H14 39 3.564 0.805 2.406 - 1TET H15 40 3.666 0.627 2.580 - 1TET H16 41 3.831 0.584 2.556 - 1TET H17 42 3.712 0.553 2.429 - 1TET H18 43 3.665 1.222 2.562 - 1TET H19 44 3.443 1.188 2.497 - 2TET C23 45 3.639 0.800 2.230 - 2TET O3 46 3.738 0.782 2.164 - 2TET C24 47 3.510 0.814 2.167 - 2TET C25 48 3.393 0.860 2.231 - 2TET C26 49 3.267 0.863 2.163 - 2TET C27 50 3.262 0.832 2.028 - 2TET C28 51 3.144 0.871 1.945 - 2TET C29 52 3.011 0.852 1.989 - 2TET C30 53 2.908 0.899 1.902 - 2TET C31 54 2.930 0.951 1.772 - 2TET O4 55 2.816 0.971 1.699 - 2TET C32 56 2.824 1.038 1.574 - 2TET C33 57 3.058 0.967 1.730 - 2TET C34 58 3.162 0.940 1.822 - 2TET C35 59 2.974 0.783 2.108 - 2TET C36 60 2.904 0.854 2.206 - 2TET C37 61 2.878 0.798 2.330 - 2TET C38 62 2.932 0.671 2.364 - 2TET C39 63 3.006 0.600 2.267 - 2TET C40 64 3.030 0.659 2.141 - 2TET C41 65 3.067 0.467 2.304 - 2TET N2 66 3.205 0.465 2.281 - 2TET C42 67 2.997 0.359 2.219 - 2TET C43 68 3.376 0.784 1.966 - 2TET C44 69 3.497 0.778 2.032 - 2TET H20 70 3.391 0.900 2.331 - 2TET H21 71 3.178 0.905 2.208 - 2TET H22 72 2.809 0.876 1.942 - 2TET H23 73 2.832 1.143 1.598 - 2TET H24 74 2.738 1.025 1.508 - 2TET H25 75 2.917 1.011 1.522 - 2TET H26 76 3.079 1.012 1.635 - 2TET H27 77 3.265 0.960 1.794 - 2TET H28 78 2.871 0.951 2.170 - 2TET H29 79 2.827 0.849 2.411 - 2TET H30 80 2.922 0.626 2.461 - 2TET H31 81 3.087 0.605 2.067 - 2TET H32 82 3.043 0.445 2.409 - 2TET H33 83 3.239 0.503 2.193 - 2TET H34 84 3.039 0.261 2.247 - 2TET H35 85 3.016 0.378 2.113 - 2TET H36 86 2.892 0.359 2.248 - 2TET H37 87 3.381 0.755 1.862 - 2TET H38 88 3.578 0.741 1.969 - 3TET C45 89 3.305 0.400 2.358 - 3TET O5 90 3.280 0.344 2.464 - 3TET C46 91 3.437 0.388 2.306 - 3TET C47 92 3.535 0.308 2.373 - 3TET C48 93 3.666 0.288 2.327 - 3TET C49 94 3.709 0.350 2.213 - 3TET C50 95 3.849 0.342 2.164 - 3TET C51 96 3.920 0.222 2.158 - 3TET C52 97 4.061 0.226 2.145 - 3TET C53 98 4.130 0.343 2.109 - 3TET O6 99 4.266 0.332 2.077 - 3TET C54 100 4.322 0.430 1.990 - 3TET C55 101 4.054 0.459 2.108 - 3TET C56 102 3.920 0.462 2.140 - 3TET C57 103 3.856 0.089 2.183 - 3TET C58 104 3.751 0.058 2.102 - 3TET C59 105 3.696 -0.062 2.106 - 3TET C60 106 3.742 -0.161 2.193 - 3TET C61 107 3.843 -0.127 2.284 - 3TET C62 108 3.901 -0.003 2.283 - 3TET C63 109 3.907 -0.230 2.373 - 3TET N3 110 3.891 -0.191 2.514 - 3TET C64 111 4.053 -0.251 2.339 - 3TET C65 112 3.620 0.429 2.142 - 3TET C66 113 3.486 0.442 2.179 - 3TET H39 114 3.500 0.253 2.459 - 3TET H40 115 3.733 0.229 2.390 - 3TET H41 116 4.116 0.133 2.157 - 3TET H42 117 4.345 0.519 2.048 - 3TET H43 118 4.266 0.466 1.903 - 3TET H44 119 4.413 0.383 1.954 - 3TET H45 120 4.098 0.550 2.068 - 3TET H46 121 3.866 0.557 2.135 - 3TET H47 122 3.724 0.131 2.026 - 3TET H48 123 3.613 -0.092 2.043 - 3TET H49 124 3.698 -0.260 2.191 - 3TET H50 125 3.981 0.024 2.351 - 3TET H51 126 3.853 -0.324 2.356 - 3TET H52 127 3.913 -0.095 2.541 - 3TET H53 128 4.119 -0.164 2.354 - 3TET H54 129 4.056 -0.284 2.235 - 3TET H55 130 4.081 -0.328 2.411 - 3TET H56 131 3.656 0.465 2.046 - 3TET H57 132 3.421 0.504 2.120 - 4TET C67 133 3.867 -0.277 2.617 - 4TET O7 134 3.862 -0.397 2.593 - 4TET C68 135 3.854 -0.223 2.749 - 4TET C69 136 3.871 -0.308 2.858 - 4TET C70 137 3.851 -0.270 2.992 - 4TET C71 138 3.811 -0.140 3.020 - 4TET C72 139 3.772 -0.087 3.154 - 4TET C73 140 3.823 0.032 3.214 - 4TET C74 141 3.786 0.067 3.346 - 4TET C75 142 3.688 -0.010 3.416 - 4TET O8 143 3.652 0.016 3.546 - 4TET C76 144 3.648 0.151 3.590 - 4TET C77 145 3.638 -0.127 3.359 - 4TET C78 146 3.675 -0.164 3.231 - 4TET C79 147 3.926 0.126 3.157 - 4TET C80 148 3.928 0.262 3.194 - 4TET C81 149 4.029 0.347 3.152 - 4TET C82 150 4.130 0.300 3.074 - 4TET C83 151 4.136 0.163 3.038 - 4TET C84 152 4.035 0.077 3.087 - 4TET C85 153 4.236 0.118 2.933 - 4TET N4 154 4.147 0.070 2.826 - 4TET C86 155 4.326 0.010 2.987 - 4TET C87 156 3.788 -0.054 2.910 - 4TET C88 157 3.807 -0.093 2.774 - 4TET H58 158 3.897 -0.412 2.840 - 4TET H59 159 3.860 -0.347 3.068 - 4TET H60 160 3.820 0.145 3.413 - 4TET H61 161 3.577 0.166 3.672 - 4TET H62 162 3.615 0.220 3.513 - 4TET H63 163 3.743 0.179 3.637 - 4TET H64 164 3.566 -0.187 3.414 - 4TET H65 165 3.631 -0.246 3.174 - 4TET H66 166 3.846 0.296 3.255 - 4TET H67 167 4.025 0.453 3.175 - 4TET H68 168 4.202 0.369 3.030 - 4TET H69 169 4.046 -0.026 3.051 - 4TET H70 170 4.298 0.203 2.900 - 4TET H71 171 4.126 -0.030 2.822 - 4TET H72 172 4.380 0.047 3.074 - 4TET H73 173 4.402 -0.027 2.916 - 4TET H74 174 4.260 -0.073 3.014 - 4TET H75 175 3.767 0.052 2.930 - 4TET H76 176 3.780 -0.025 2.695 - 5CAP C89 177 3.195 1.194 2.057 - 5CAP O9 178 3.328 1.201 2.108 - 5CAP H77 179 3.195 1.170 1.951 - 5CAP H78 180 3.155 1.296 2.062 - 5CAP H79 181 3.128 1.128 2.113 - 6CAP C90 182 4.282 0.427 2.542 - 6CAP C91 183 4.200 0.298 2.535 - 6CAP C92 184 4.272 0.202 2.441 - 6CAP C93 185 4.060 0.333 2.474 - 6CAP O10 186 4.175 0.247 2.671 - 6CAP C94 187 4.130 0.125 2.698 - 6CAP O11 188 4.055 0.063 2.626 - 6CAP H80 189 4.293 0.479 2.447 - 6CAP H81 190 4.385 0.410 2.574 - 6CAP H82 191 4.229 0.489 2.616 - 6CAP H83 192 4.367 0.173 2.487 - 6CAP H84 193 4.288 0.237 2.339 - 6CAP H85 194 4.213 0.110 2.430 - 6CAP H86 195 4.007 0.391 2.551 - 6CAP H87 196 4.069 0.393 2.383 - 6CAP H88 197 4.003 0.244 2.451 - 4.32050 4.32050 4.32050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120000.0 - 197 - 1TET C1 1 4.329 1.154 2.360 - 1TET O1 2 4.407 1.126 2.450 - 1TET C2 3 4.197 1.219 2.393 - 1TET C3 4 4.140 1.205 2.523 - 1TET C4 5 4.029 1.279 2.559 - 1TET C5 6 3.962 1.358 2.465 - 1TET C6 7 3.836 1.434 2.496 - 1TET C7 8 3.717 1.379 2.546 - 1TET C8 9 3.617 1.464 2.584 - 1TET C9 10 3.631 1.607 2.581 - 1TET O2 11 3.525 1.682 2.629 - 1TET C10 12 3.506 1.818 2.584 - 1TET C11 13 3.747 1.663 2.528 - 1TET C12 14 3.851 1.572 2.488 - 1TET C13 15 3.699 1.241 2.558 - 1TET C14 16 3.661 1.180 2.684 - 1TET C15 17 3.654 1.049 2.702 - 1TET C16 18 3.690 0.958 2.593 - 1TET C17 19 3.717 1.013 2.464 - 1TET C18 20 3.726 1.151 2.453 - 1TET C19 21 3.744 0.916 2.352 - 1TET N1 22 3.629 0.834 2.310 - 1TET C20 23 3.865 0.834 2.393 - 1TET C21 24 4.022 1.374 2.340 - 1TET C22 25 4.136 1.310 2.301 - 1TET H1 26 4.183 1.133 2.592 - 1TET H2 27 3.995 1.281 2.662 - 1TET H3 28 3.525 1.422 2.625 - 1TET H4 29 3.581 1.885 2.628 - 1TET H5 30 3.413 1.861 2.625 - 1TET H6 31 3.512 1.832 2.476 - 1TET H7 32 3.757 1.772 2.518 - 1TET H8 33 3.945 1.605 2.447 - 1TET H9 34 3.649 1.243 2.772 - 1TET H10 35 3.638 1.008 2.802 - 1TET H11 36 3.694 0.850 2.604 - 1TET H12 37 3.743 1.196 2.356 - 1TET H13 38 3.777 0.975 2.265 - 1TET H14 39 3.552 0.812 2.373 - 1TET H15 40 3.944 0.899 2.433 - 1TET H16 41 3.898 0.781 2.303 - 1TET H17 42 3.853 0.757 2.469 - 1TET H18 43 3.968 1.432 2.265 - 1TET H19 44 4.183 1.332 2.205 - 2TET C23 45 3.606 0.781 2.181 - 2TET O3 46 3.700 0.794 2.103 - 2TET C24 47 3.468 0.742 2.140 - 2TET C25 48 3.443 0.705 2.008 - 2TET C26 49 3.317 0.660 1.965 - 2TET C27 50 3.210 0.666 2.056 - 2TET C28 51 3.073 0.641 2.009 - 2TET C29 52 2.978 0.558 2.072 - 2TET C30 53 2.852 0.536 2.018 - 2TET C31 54 2.814 0.593 1.896 - 2TET O4 55 2.688 0.558 1.849 - 2TET C32 56 2.631 0.624 1.735 - 2TET C33 57 2.904 0.680 1.831 - 2TET C34 58 3.032 0.698 1.887 - 2TET C35 59 3.002 0.489 2.205 - 2TET C36 60 2.903 0.503 2.300 - 2TET C37 61 2.912 0.417 2.416 - 2TET C38 62 3.023 0.342 2.441 - 2TET C39 63 3.127 0.328 2.348 - 2TET C40 64 3.117 0.408 2.231 - 2TET C41 65 3.238 0.236 2.387 - 2TET N2 66 3.354 0.269 2.305 - 2TET C42 67 3.196 0.091 2.350 - 2TET C43 68 3.238 0.705 2.186 - 2TET C44 69 3.363 0.742 2.231 - 2TET H20 70 3.526 0.707 1.939 - 2TET H21 71 3.305 0.627 1.862 - 2TET H22 72 2.783 0.470 2.071 - 2TET H23 73 2.680 0.591 1.644 - 2TET H24 74 2.643 0.732 1.748 - 2TET H25 75 2.523 0.604 1.733 - 2TET H26 76 2.882 0.728 1.737 - 2TET H27 77 3.104 0.756 1.831 - 2TET H28 78 2.811 0.559 2.284 - 2TET H29 79 2.841 0.434 2.497 - 2TET H30 80 3.023 0.295 2.539 - 2TET H31 81 3.198 0.406 2.158 - 2TET H32 82 3.264 0.247 2.493 - 2TET H33 83 3.355 0.227 2.212 - 2TET H34 84 3.105 0.061 2.401 - 2TET H35 85 3.282 0.027 2.375 - 2TET H36 86 3.174 0.080 2.244 - 2TET H37 87 3.153 0.711 2.255 - 2TET H38 88 3.370 0.769 2.335 - 3TET C45 89 3.449 0.362 2.338 - 3TET O5 90 3.428 0.426 2.442 - 3TET C46 91 3.573 0.392 2.248 - 3TET C47 92 3.682 0.452 2.306 - 3TET C48 93 3.798 0.482 2.236 - 3TET C49 94 3.810 0.441 2.102 - 3TET C50 95 3.936 0.474 2.031 - 3TET C51 96 3.996 0.396 1.932 - 3TET C52 97 4.108 0.449 1.870 - 3TET C53 98 4.165 0.571 1.903 - 3TET O6 99 4.279 0.607 1.835 - 3TET C54 100 4.357 0.718 1.882 - 3TET C55 101 4.100 0.648 1.996 - 3TET C56 102 3.991 0.602 2.060 - 3TET C57 103 3.945 0.265 1.889 - 3TET C58 104 3.905 0.242 1.757 - 3TET C59 105 3.861 0.109 1.728 - 3TET C60 106 3.862 0.005 1.822 - 3TET C61 107 3.912 0.031 1.948 - 3TET C62 108 3.943 0.162 1.982 - 3TET C63 109 3.924 -0.081 2.047 - 3TET N3 110 3.876 -0.039 2.177 - 3TET C64 111 4.063 -0.131 2.064 - 3TET C65 112 3.697 0.382 2.043 - 3TET C66 113 3.576 0.351 2.113 - 3TET H39 114 3.689 0.480 2.411 - 3TET H40 115 3.875 0.540 2.287 - 3TET H41 116 4.148 0.382 1.794 - 3TET H42 117 4.375 0.717 1.989 - 3TET H43 118 4.299 0.810 1.865 - 3TET H44 119 4.453 0.723 1.830 - 3TET H45 120 4.130 0.748 2.024 - 3TET H46 121 3.944 0.672 2.128 - 3TET H47 122 3.908 0.320 1.682 - 3TET H48 123 3.827 0.080 1.628 - 3TET H49 124 3.828 -0.095 1.797 - 3TET H50 125 3.972 0.180 2.085 - 3TET H51 126 3.869 -0.169 2.014 - 3TET H52 127 3.947 0.002 2.237 - 3TET H53 128 4.122 -0.124 1.972 - 3TET H54 129 4.057 -0.234 2.098 - 3TET H55 130 4.117 -0.078 2.142 - 3TET H56 131 3.694 0.357 1.938 - 3TET H57 132 3.491 0.308 2.061 - 4TET C67 133 3.748 -0.034 2.222 - 4TET O7 134 3.666 -0.084 2.147 - 4TET C68 135 3.709 0.037 2.350 - 4TET C69 136 3.577 0.022 2.407 - 4TET C70 137 3.542 0.075 2.531 - 4TET C71 138 3.638 0.147 2.597 - 4TET C72 139 3.604 0.198 2.733 - 4TET C73 140 3.672 0.157 2.850 - 4TET C74 141 3.628 0.219 2.969 - 4TET C75 142 3.529 0.319 2.976 - 4TET O8 143 3.510 0.375 3.104 - 4TET C76 144 3.447 0.508 3.110 - 4TET C77 145 3.457 0.348 2.857 - 4TET C78 146 3.493 0.290 2.735 - 4TET C79 147 3.782 0.056 2.859 - 4TET C80 148 3.767 -0.064 2.795 - 4TET C81 149 3.872 -0.157 2.792 - 4TET C82 150 3.983 -0.138 2.874 - 4TET C83 151 3.995 -0.018 2.948 - 4TET C84 152 3.890 0.076 2.943 - 4TET C85 153 4.111 -0.001 3.047 - 4TET N4 154 4.057 -0.037 3.179 - 4TET C86 155 4.160 0.144 3.059 - 4TET C87 156 3.765 0.168 2.542 - 4TET C88 157 3.800 0.115 2.415 - 4TET H58 158 3.504 -0.040 2.356 - 4TET H59 159 3.441 0.062 2.571 - 4TET H60 160 3.670 0.187 3.064 - 4TET H61 161 3.344 0.501 3.074 - 4TET H62 162 3.499 0.583 3.050 - 4TET H63 163 3.436 0.550 3.211 - 4TET H64 164 3.386 0.431 2.857 - 4TET H65 165 3.429 0.302 2.647 - 4TET H66 166 3.673 -0.092 2.749 - 4TET H67 167 3.857 -0.248 2.736 - 4TET H68 168 4.059 -0.215 2.882 - 4TET H69 169 3.889 0.162 3.010 - 4TET H70 170 4.203 -0.053 3.019 - 4TET H71 171 3.958 -0.033 3.202 - 4TET H72 172 4.086 0.214 3.098 - 4TET H73 173 4.184 0.177 2.959 - 4TET H74 174 4.251 0.142 3.119 - 4TET H75 175 3.844 0.219 2.597 - 4TET H76 176 3.900 0.140 2.380 - 5CAP C89 177 4.463 1.050 2.189 - 5CAP O9 178 4.354 1.134 2.232 - 5CAP H77 179 4.431 1.014 2.092 - 5CAP H78 180 4.472 0.963 2.255 - 5CAP H79 181 4.560 1.101 2.182 - 6CAP C90 182 4.031 -0.136 3.630 - 6CAP C91 183 4.143 -0.136 3.523 - 6CAP C92 184 4.203 -0.281 3.519 - 6CAP C93 185 4.256 -0.042 3.556 - 6CAP O10 186 4.063 -0.113 3.403 - 6CAP C94 187 4.135 -0.087 3.285 - 6CAP O11 188 4.256 -0.099 3.268 - 6CAP H80 189 4.044 -0.204 3.715 - 6CAP H81 190 3.936 -0.169 3.585 - 6CAP H82 191 4.022 -0.035 3.667 - 6CAP H83 192 4.262 -0.308 3.607 - 6CAP H84 193 4.266 -0.293 3.430 - 6CAP H85 194 4.130 -0.362 3.507 - 6CAP H86 195 4.345 -0.068 3.496 - 6CAP H87 196 4.232 0.063 3.543 - 6CAP H88 197 4.278 -0.052 3.663 - 4.31763 4.31763 4.31763 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124000.0 - 197 - 1TET C1 1 4.182 0.684 2.693 - 1TET O1 2 4.135 0.587 2.751 - 1TET C2 3 4.090 0.798 2.686 - 1TET C3 4 3.964 0.811 2.751 - 1TET C4 5 3.896 0.933 2.756 - 1TET C5 6 3.944 1.048 2.690 - 1TET C6 7 3.871 1.178 2.690 - 1TET C7 8 3.735 1.182 2.662 - 1TET C8 9 3.665 1.308 2.673 - 1TET C9 10 3.734 1.425 2.704 - 1TET O2 11 3.661 1.545 2.705 - 1TET C10 12 3.705 1.658 2.770 - 1TET C11 13 3.874 1.419 2.713 - 1TET C12 14 3.938 1.296 2.705 - 1TET C13 15 3.656 1.066 2.617 - 1TET C14 16 3.537 1.029 2.681 - 1TET C15 17 3.475 0.906 2.651 - 1TET C16 18 3.522 0.826 2.549 - 1TET C17 19 3.643 0.866 2.476 - 1TET C18 20 3.705 0.982 2.512 - 1TET C19 21 3.708 0.775 2.374 - 1TET N1 22 3.602 0.720 2.296 - 1TET C20 23 3.786 0.668 2.457 - 1TET C21 24 4.069 1.041 2.628 - 1TET C22 25 4.136 0.919 2.623 - 1TET H1 26 3.926 0.722 2.801 - 1TET H2 27 3.801 0.936 2.808 - 1TET H3 28 3.560 1.324 2.651 - 1TET H4 29 3.807 1.687 2.744 - 1TET H5 30 3.698 1.644 2.878 - 1TET H6 31 3.657 1.753 2.747 - 1TET H7 32 3.928 1.506 2.749 - 1TET H8 33 4.045 1.297 2.722 - 1TET H9 34 3.501 1.097 2.757 - 1TET H10 35 3.387 0.873 2.705 - 1TET H11 36 3.471 0.732 2.527 - 1TET H12 37 3.795 1.017 2.459 - 1TET H13 38 3.773 0.834 2.308 - 1TET H14 39 3.516 0.683 2.337 - 1TET H15 40 3.719 0.620 2.529 - 1TET H16 41 3.867 0.714 2.513 - 1TET H17 42 3.832 0.602 2.383 - 1TET H18 43 4.120 1.126 2.583 - 1TET H19 44 4.229 0.921 2.568 - 2TET C23 45 3.594 0.721 2.156 - 2TET O3 46 3.690 0.754 2.092 - 2TET C24 47 3.472 0.677 2.085 - 2TET C25 48 3.480 0.636 1.950 - 2TET C26 49 3.356 0.597 1.885 - 2TET C27 50 3.230 0.611 1.946 - 2TET C28 51 3.105 0.592 1.866 - 2TET C29 52 2.979 0.543 1.909 - 2TET C30 53 2.870 0.543 1.821 - 2TET C31 54 2.879 0.588 1.695 - 2TET O4 55 2.767 0.598 1.614 - 2TET C32 56 2.758 0.669 1.490 - 2TET C33 57 3.003 0.630 1.645 - 2TET C34 58 3.113 0.631 1.731 - 2TET C35 59 2.949 0.501 2.053 - 2TET C36 60 2.836 0.549 2.125 - 2TET C37 61 2.822 0.517 2.257 - 2TET C38 62 2.915 0.438 2.325 - 2TET C39 63 3.026 0.389 2.259 - 2TET C40 64 3.040 0.416 2.120 - 2TET C41 65 3.121 0.294 2.332 - 2TET N2 66 3.252 0.284 2.269 - 2TET C42 67 3.053 0.153 2.338 - 2TET C43 68 3.229 0.666 2.072 - 2TET C44 69 3.350 0.696 2.141 - 2TET H20 70 3.574 0.626 1.898 - 2TET H21 71 3.354 0.565 1.780 - 2TET H22 72 2.771 0.512 1.853 - 2TET H23 73 2.822 0.621 1.416 - 2TET H24 74 2.792 0.774 1.492 - 2TET H25 75 2.653 0.662 1.461 - 2TET H26 76 3.012 0.669 1.544 - 2TET H27 77 3.206 0.668 1.690 - 2TET H28 78 2.759 0.613 2.086 - 2TET H29 79 2.733 0.544 2.314 - 2TET H30 80 2.893 0.411 2.428 - 2TET H31 81 3.132 0.375 2.080 - 2TET H32 82 3.135 0.329 2.435 - 2TET H33 83 3.268 0.192 2.227 - 2TET H34 84 3.123 0.078 2.375 - 2TET H35 85 3.024 0.117 2.238 - 2TET H36 86 2.962 0.149 2.398 - 2TET H37 87 3.134 0.685 2.119 - 2TET H38 88 3.339 0.734 2.242 - 3TET C45 89 3.362 0.365 2.296 - 3TET O5 90 3.349 0.460 2.376 - 3TET C46 91 3.492 0.352 2.229 - 3TET C47 92 3.612 0.383 2.302 - 3TET C48 93 3.733 0.371 2.237 - 3TET C49 94 3.747 0.315 2.114 - 3TET C50 95 3.877 0.287 2.056 - 3TET C51 96 3.916 0.160 1.996 - 3TET C52 97 4.045 0.152 1.940 - 3TET C53 98 4.133 0.263 1.951 - 3TET O6 99 4.257 0.237 1.902 - 3TET C54 100 4.364 0.326 1.932 - 3TET C55 101 4.095 0.376 2.014 - 3TET C56 102 3.965 0.392 2.062 - 3TET C57 103 3.822 0.052 1.996 - 3TET C58 104 3.770 -0.007 1.875 - 3TET C59 105 3.681 -0.115 1.886 - 3TET C60 106 3.643 -0.164 2.010 - 3TET C61 107 3.683 -0.105 2.131 - 3TET C62 108 3.778 -0.003 2.119 - 3TET C63 109 3.629 -0.146 2.264 - 3TET N3 110 3.646 -0.052 2.372 - 3TET C64 111 3.690 -0.283 2.298 - 3TET C65 112 3.629 0.275 2.046 - 3TET C66 113 3.503 0.297 2.107 - 3TET H39 114 3.607 0.408 2.408 - 3TET H40 115 3.820 0.401 2.293 - 3TET H41 116 4.078 0.061 1.889 - 3TET H42 117 4.373 0.334 2.040 - 3TET H43 118 4.333 0.424 1.894 - 3TET H44 119 4.454 0.283 1.889 - 3TET H45 120 4.170 0.456 2.017 - 3TET H46 121 3.930 0.485 2.104 - 3TET H47 122 3.798 0.034 1.779 - 3TET H48 123 3.639 -0.161 1.797 - 3TET H49 124 3.566 -0.239 2.023 - 3TET H50 125 3.813 0.049 2.208 - 3TET H51 126 3.524 -0.172 2.249 - 3TET H52 127 3.742 -0.043 2.405 - 3TET H53 128 3.797 -0.270 2.319 - 3TET H54 129 3.675 -0.355 2.218 - 3TET H55 130 3.647 -0.325 2.390 - 3TET H56 131 3.637 0.231 1.947 - 3TET H57 132 3.412 0.273 2.056 - 4TET C67 133 3.544 0.033 2.414 - 4TET O7 134 3.426 0.008 2.382 - 4TET C68 135 3.569 0.138 2.514 - 4TET C69 136 3.461 0.201 2.578 - 4TET C70 137 3.484 0.308 2.666 - 4TET C71 138 3.618 0.350 2.694 - 4TET C72 139 3.643 0.463 2.792 - 4TET C73 140 3.741 0.453 2.895 - 4TET C74 141 3.755 0.556 2.979 - 4TET C75 142 3.680 0.675 2.972 - 4TET O8 143 3.724 0.773 3.057 - 4TET C76 144 3.648 0.895 3.047 - 4TET C77 145 3.576 0.681 2.879 - 4TET C78 146 3.561 0.577 2.781 - 4TET C79 147 3.824 0.336 2.912 - 4TET C80 148 3.767 0.207 2.932 - 4TET C81 149 3.855 0.094 2.944 - 4TET C82 150 3.991 0.105 2.923 - 4TET C83 151 4.046 0.228 2.895 - 4TET C84 152 3.964 0.342 2.896 - 4TET C85 153 4.185 0.242 2.854 - 4TET N4 154 4.258 0.357 2.900 - 4TET C86 155 4.185 0.247 2.695 - 4TET C87 156 3.725 0.280 2.636 - 4TET C88 157 3.697 0.173 2.552 - 4TET H58 158 3.358 0.173 2.556 - 4TET H59 159 3.397 0.357 2.707 - 4TET H60 160 3.830 0.546 3.058 - 4TET H61 161 3.621 0.923 2.945 - 4TET H62 162 3.715 0.973 3.084 - 4TET H63 163 3.557 0.896 3.109 - 4TET H64 164 3.506 0.764 2.868 - 4TET H65 165 3.484 0.588 2.705 - 4TET H66 166 3.661 0.188 2.948 - 4TET H67 167 3.819 -0.008 2.957 - 4TET H68 168 4.051 0.014 2.915 - 4TET H69 169 4.027 0.430 2.886 - 4TET H70 170 4.229 0.146 2.883 - 4TET H71 171 4.221 0.451 2.883 - 4TET H72 172 4.124 0.165 2.655 - 4TET H73 173 4.286 0.245 2.652 - 4TET H74 174 4.141 0.343 2.671 - 4TET H75 175 3.829 0.299 2.659 - 4TET H76 176 3.777 0.112 2.513 - 5CAP C89 177 4.375 0.566 2.630 - 5CAP O9 178 4.306 0.695 2.636 - 5CAP H77 179 4.473 0.579 2.585 - 5CAP H78 180 4.317 0.501 2.563 - 5CAP H79 181 4.389 0.520 2.727 - 6CAP C90 182 4.546 0.617 3.170 - 6CAP C91 183 4.521 0.474 3.121 - 6CAP C92 184 4.509 0.382 3.248 - 6CAP C93 185 4.652 0.429 3.046 - 6CAP O10 186 4.407 0.474 3.035 - 6CAP C94 187 4.357 0.353 2.994 - 6CAP O11 188 4.394 0.244 3.029 - 6CAP H80 189 4.550 0.685 3.085 - 6CAP H81 190 4.646 0.622 3.214 - 6CAP H82 191 4.474 0.648 3.247 - 6CAP H83 192 4.593 0.411 3.313 - 6CAP H84 193 4.527 0.278 3.218 - 6CAP H85 194 4.412 0.387 3.298 - 6CAP H86 195 4.743 0.425 3.110 - 6CAP H87 196 4.631 0.329 3.010 - 6CAP H88 197 4.672 0.497 2.964 - 4.33117 4.33117 4.33117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126000.0 - 197 - 1TET C1 1 3.260 1.179 2.232 - 1TET O1 2 3.243 1.243 2.128 - 1TET C2 3 3.371 1.222 2.327 - 1TET C3 4 3.374 1.183 2.462 - 1TET C4 5 3.474 1.227 2.544 - 1TET C5 6 3.577 1.307 2.498 - 1TET C6 7 3.681 1.357 2.592 - 1TET C7 8 3.817 1.331 2.565 - 1TET C8 9 3.915 1.379 2.655 - 1TET C9 10 3.876 1.464 2.765 - 1TET O2 11 3.974 1.511 2.852 - 1TET C10 12 3.940 1.567 2.977 - 1TET C11 13 3.744 1.503 2.770 - 1TET C12 14 3.642 1.449 2.687 - 1TET C13 15 3.865 1.238 2.464 - 1TET C14 16 3.963 1.288 2.375 - 1TET C15 17 4.028 1.199 2.290 - 1TET C16 18 4.001 1.065 2.300 - 1TET C17 19 3.905 1.012 2.391 - 1TET C18 20 3.831 1.105 2.468 - 1TET C19 21 3.883 0.867 2.407 - 1TET N1 22 3.752 0.833 2.351 - 1TET C20 23 3.890 0.821 2.555 - 1TET C21 24 3.570 1.345 2.363 - 1TET C22 25 3.470 1.308 2.279 - 1TET H1 26 3.295 1.121 2.504 - 1TET H2 27 3.470 1.204 2.651 - 1TET H3 28 4.019 1.357 2.636 - 1TET H4 29 4.028 1.597 3.034 - 1TET H5 30 3.894 1.496 3.046 - 1TET H6 31 3.884 1.661 2.976 - 1TET H7 32 3.713 1.572 2.848 - 1TET H8 33 3.538 1.478 2.703 - 1TET H9 34 3.996 1.392 2.376 - 1TET H10 35 4.102 1.241 2.223 - 1TET H11 36 4.046 1.001 2.224 - 1TET H12 37 3.757 1.070 2.538 - 1TET H13 38 3.958 0.810 2.350 - 1TET H14 39 3.667 0.867 2.394 - 1TET H15 40 3.860 0.716 2.565 - 1TET H16 41 3.816 0.880 2.610 - 1TET H17 42 3.993 0.835 2.588 - 1TET H18 43 3.653 1.400 2.318 - 1TET H19 44 3.466 1.360 2.184 - 2TET C23 45 3.727 0.788 2.219 - 2TET O3 46 3.826 0.768 2.145 - 2TET C24 47 3.587 0.760 2.176 - 2TET C25 48 3.553 0.671 2.071 - 2TET C26 49 3.431 0.655 2.027 - 2TET C27 50 3.321 0.712 2.097 - 2TET C28 51 3.181 0.697 2.050 - 2TET C29 52 3.069 0.664 2.131 - 2TET C30 53 2.942 0.656 2.071 - 2TET C31 54 2.912 0.678 1.935 - 2TET O4 55 2.788 0.668 1.878 - 2TET C32 56 2.695 0.577 1.933 - 2TET C33 57 3.020 0.721 1.861 - 2TET C34 58 3.152 0.732 1.915 - 2TET C35 59 3.077 0.617 2.267 - 2TET C36 60 2.989 0.670 2.365 - 2TET C37 61 3.001 0.633 2.493 - 2TET C38 62 3.098 0.541 2.539 - 2TET C39 63 3.196 0.499 2.446 - 2TET C40 64 3.181 0.529 2.308 - 2TET C41 65 3.308 0.407 2.508 - 2TET N2 66 3.420 0.388 2.413 - 2TET C42 67 3.255 0.264 2.524 - 2TET C43 68 3.349 0.788 2.211 - 2TET C44 69 3.482 0.815 2.251 - 2TET H20 70 3.628 0.619 2.012 - 2TET H21 71 3.416 0.592 1.940 - 2TET H22 72 2.864 0.631 2.142 - 2TET H23 73 2.733 0.475 1.922 - 2TET H24 74 2.602 0.584 1.876 - 2TET H25 75 2.677 0.595 2.040 - 2TET H26 76 2.989 0.742 1.759 - 2TET H27 77 3.223 0.779 1.847 - 2TET H28 78 2.918 0.749 2.340 - 2TET H29 79 2.927 0.681 2.556 - 2TET H30 80 3.103 0.519 2.646 - 2TET H31 81 3.255 0.482 2.244 - 2TET H32 82 3.336 0.442 2.607 - 2TET H33 83 3.402 0.347 2.322 - 2TET H34 84 3.183 0.256 2.605 - 2TET H35 85 3.336 0.193 2.545 - 2TET H36 86 3.196 0.235 2.437 - 2TET H37 87 3.271 0.833 2.270 - 2TET H38 88 3.490 0.883 2.336 - 3TET C45 89 3.541 0.456 2.415 - 3TET O5 90 3.558 0.538 2.508 - 3TET C46 91 3.651 0.431 2.322 - 3TET C47 92 3.778 0.477 2.347 - 3TET C48 93 3.890 0.451 2.266 - 3TET C49 94 3.874 0.385 2.142 - 3TET C50 95 3.989 0.373 2.052 - 3TET C51 96 4.025 0.249 1.994 - 3TET C52 97 4.130 0.241 1.899 - 3TET C53 98 4.206 0.355 1.867 - 3TET O6 99 4.301 0.349 1.767 - 3TET C54 100 4.351 0.475 1.719 - 3TET C55 101 4.174 0.475 1.936 - 3TET C56 102 4.072 0.483 2.030 - 3TET C57 103 3.949 0.123 2.009 - 3TET C58 104 3.884 0.063 1.895 - 3TET C59 105 3.824 -0.063 1.902 - 3TET C60 106 3.822 -0.128 2.025 - 3TET C61 107 3.877 -0.073 2.139 - 3TET C62 108 3.939 0.056 2.130 - 3TET C63 109 3.870 -0.141 2.276 - 3TET N3 110 3.885 -0.044 2.388 - 3TET C64 111 3.989 -0.238 2.291 - 3TET C65 112 3.745 0.336 2.108 - 3TET C66 113 3.636 0.353 2.200 - 3TET H39 114 3.791 0.531 2.440 - 3TET H40 115 3.983 0.495 2.300 - 3TET H41 116 4.136 0.147 1.844 - 3TET H42 117 4.420 0.455 1.635 - 3TET H43 118 4.406 0.534 1.792 - 3TET H44 119 4.271 0.541 1.685 - 3TET H45 120 4.243 0.559 1.932 - 3TET H46 121 4.051 0.573 2.088 - 3TET H47 122 3.888 0.116 1.800 - 3TET H48 123 3.773 -0.103 1.815 - 3TET H49 124 3.763 -0.218 2.017 - 3TET H50 125 3.978 0.105 2.218 - 3TET H51 126 3.783 -0.205 2.290 - 3TET H52 127 3.963 -0.058 2.452 - 3TET H53 128 4.000 -0.301 2.204 - 3TET H54 129 3.972 -0.299 2.380 - 3TET H55 130 4.084 -0.187 2.312 - 3TET H56 131 3.744 0.281 2.015 - 3TET H57 132 3.536 0.313 2.184 - 4TET C67 133 3.785 0.031 2.438 - 4TET O7 134 3.672 0.016 2.394 - 4TET C68 135 3.788 0.130 2.550 - 4TET C69 136 3.673 0.179 2.613 - 4TET C70 137 3.675 0.287 2.694 - 4TET C71 138 3.800 0.329 2.742 - 4TET C72 139 3.811 0.440 2.837 - 4TET C73 140 3.894 0.434 2.955 - 4TET C74 141 3.882 0.544 3.042 - 4TET C75 142 3.806 0.658 3.010 - 4TET O8 143 3.802 0.765 3.089 - 4TET C76 144 3.917 0.803 3.166 - 4TET C77 145 3.727 0.657 2.895 - 4TET C78 146 3.735 0.553 2.808 - 4TET C79 147 3.976 0.312 2.996 - 4TET C80 148 4.102 0.327 3.058 - 4TET C81 149 4.172 0.214 3.096 - 4TET C82 150 4.136 0.086 3.063 - 4TET C83 151 4.015 0.065 3.001 - 4TET C84 152 3.938 0.180 2.975 - 4TET C85 153 3.950 -0.074 2.971 - 4TET N4 154 3.945 -0.085 2.826 - 4TET C86 155 3.809 -0.093 3.032 - 4TET C87 156 3.917 0.279 2.689 - 4TET C88 157 3.910 0.187 2.587 - 4TET H58 158 3.579 0.147 2.571 - 4TET H59 159 3.578 0.318 2.731 - 4TET H60 160 3.924 0.535 3.142 - 4TET H61 161 3.900 0.789 3.272 - 4TET H62 162 3.934 0.911 3.159 - 4TET H63 163 4.008 0.748 3.143 - 4TET H64 164 3.663 0.745 2.884 - 4TET H65 165 3.675 0.558 2.718 - 4TET H66 166 4.147 0.425 3.074 - 4TET H67 167 4.262 0.237 3.152 - 4TET H68 168 4.190 -0.004 3.090 - 4TET H69 169 3.841 0.160 2.929 - 4TET H70 170 4.010 -0.156 3.012 - 4TET H71 171 3.917 -0.002 2.773 - 4TET H72 172 3.812 -0.067 3.138 - 4TET H73 173 3.782 -0.199 3.032 - 4TET H74 174 3.733 -0.033 2.981 - 4TET H75 175 4.010 0.316 2.728 - 4TET H76 176 4.006 0.163 2.541 - 5CAP C89 177 3.080 1.021 2.186 - 5CAP O9 178 3.173 1.085 2.277 - 5CAP H77 179 3.140 0.952 2.126 - 5CAP H78 180 3.035 1.100 2.124 - 5CAP H79 181 3.006 0.962 2.239 - 6CAP C90 182 4.120 -0.490 2.895 - 6CAP C91 183 4.096 -0.404 2.770 - 6CAP C92 184 4.023 -0.489 2.666 - 6CAP C93 185 4.224 -0.355 2.710 - 6CAP O10 186 4.008 -0.305 2.823 - 6CAP C94 187 3.990 -0.192 2.751 - 6CAP O11 188 3.992 -0.179 2.633 - 6CAP H80 189 4.165 -0.585 2.866 - 6CAP H81 190 4.034 -0.512 2.959 - 6CAP H82 191 4.189 -0.436 2.962 - 6CAP H83 192 3.931 -0.527 2.711 - 6CAP H84 193 4.083 -0.574 2.632 - 6CAP H85 194 4.000 -0.422 2.582 - 6CAP H86 195 4.288 -0.444 2.703 - 6CAP H87 196 4.213 -0.320 2.608 - 6CAP H88 197 4.275 -0.275 2.765 - 4.32798 4.32798 4.32798 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130000.0 - 197 - 1TET C1 1 3.421 1.074 2.188 - 1TET O1 2 3.470 1.059 2.074 - 1TET C2 3 3.499 1.135 2.299 - 1TET C3 4 3.445 1.154 2.427 - 1TET C4 5 3.524 1.197 2.532 - 1TET C5 6 3.661 1.242 2.512 - 1TET C6 7 3.736 1.302 2.635 - 1TET C7 8 3.866 1.276 2.678 - 1TET C8 9 3.925 1.353 2.785 - 1TET C9 10 3.849 1.444 2.859 - 1TET O2 11 3.918 1.506 2.957 - 1TET C10 12 3.838 1.583 3.049 - 1TET C11 13 3.721 1.472 2.813 - 1TET C12 14 3.669 1.401 2.707 - 1TET C13 15 3.937 1.173 2.612 - 1TET C14 16 4.071 1.196 2.574 - 1TET C15 17 4.148 1.093 2.517 - 1TET C16 18 4.095 0.974 2.483 - 1TET C17 19 3.962 0.945 2.524 - 1TET C18 20 3.891 1.042 2.592 - 1TET C19 21 3.905 0.805 2.504 - 1TET N1 22 3.777 0.804 2.429 - 1TET C20 23 3.880 0.728 2.636 - 1TET C21 24 3.717 1.217 2.389 - 1TET C22 25 3.636 1.173 2.284 - 1TET H1 26 3.339 1.136 2.441 - 1TET H2 27 3.481 1.217 2.630 - 1TET H3 28 4.028 1.345 2.818 - 1TET H4 29 3.757 1.526 3.096 - 1TET H5 30 3.801 1.672 2.998 - 1TET H6 31 3.902 1.622 3.129 - 1TET H7 32 3.658 1.551 2.851 - 1TET H8 33 3.571 1.434 2.674 - 1TET H9 34 4.129 1.284 2.599 - 1TET H10 35 4.249 1.112 2.483 - 1TET H11 36 4.155 0.894 2.438 - 1TET H12 37 3.791 1.022 2.630 - 1TET H13 38 3.984 0.747 2.455 - 1TET H14 39 3.693 0.796 2.485 - 1TET H15 40 3.853 0.626 2.605 - 1TET H16 41 3.798 0.773 2.693 - 1TET H17 42 3.967 0.721 2.701 - 1TET H18 43 3.825 1.233 2.387 - 1TET H19 44 3.679 1.172 2.184 - 2TET C23 45 3.778 0.755 2.297 - 2TET O3 46 3.887 0.732 2.242 - 2TET C24 47 3.646 0.729 2.223 - 2TET C25 48 3.647 0.660 2.102 - 2TET C26 49 3.524 0.626 2.036 - 2TET C27 50 3.403 0.672 2.091 - 2TET C28 51 3.273 0.661 2.025 - 2TET C29 52 3.149 0.633 2.088 - 2TET C30 53 3.030 0.622 2.015 - 2TET C31 54 3.027 0.653 1.880 - 2TET O4 55 2.906 0.659 1.813 - 2TET C32 56 2.900 0.657 1.671 - 2TET C33 57 3.148 0.684 1.817 - 2TET C34 58 3.273 0.689 1.889 - 2TET C35 59 3.136 0.595 2.229 - 2TET C36 60 3.040 0.663 2.306 - 2TET C37 61 3.026 0.625 2.444 - 2TET C38 62 3.100 0.519 2.494 - 2TET C39 63 3.198 0.458 2.424 - 2TET C40 64 3.218 0.500 2.287 - 2TET C41 65 3.277 0.351 2.488 - 2TET N2 66 3.399 0.317 2.416 - 2TET C42 67 3.188 0.224 2.476 - 2TET C43 68 3.408 0.745 2.210 - 2TET C44 69 3.527 0.777 2.281 - 2TET H20 70 3.745 0.642 2.058 - 2TET H21 71 3.533 0.573 1.941 - 2TET H22 72 2.938 0.594 2.064 - 2TET H23 73 2.949 0.565 1.637 - 2TET H24 74 2.946 0.746 1.627 - 2TET H25 75 2.795 0.644 1.643 - 2TET H26 76 3.149 0.719 1.714 - 2TET H27 77 3.367 0.708 1.838 - 2TET H28 78 2.979 0.747 2.272 - 2TET H29 79 2.953 0.669 2.512 - 2TET H30 80 3.083 0.490 2.598 - 2TET H31 81 3.300 0.461 2.227 - 2TET H32 82 3.300 0.382 2.589 - 2TET H33 83 3.403 0.237 2.351 - 2TET H34 84 3.091 0.235 2.526 - 2TET H35 85 3.234 0.136 2.521 - 2TET H36 86 3.158 0.210 2.372 - 2TET H37 87 3.322 0.780 2.268 - 2TET H38 88 3.521 0.844 2.367 - 3TET C45 89 3.512 0.396 2.408 - 3TET O5 90 3.521 0.490 2.484 - 3TET C46 91 3.615 0.370 2.305 - 3TET C47 92 3.742 0.413 2.336 - 3TET C48 93 3.846 0.387 2.243 - 3TET C49 94 3.814 0.328 2.116 - 3TET C50 95 3.922 0.310 2.018 - 3TET C51 96 3.946 0.191 1.948 - 3TET C52 97 4.041 0.190 1.843 - 3TET C53 98 4.108 0.304 1.802 - 3TET O6 99 4.203 0.297 1.701 - 3TET C54 100 4.273 0.416 1.647 - 3TET C55 101 4.081 0.420 1.871 - 3TET C56 102 3.992 0.423 1.971 - 3TET C57 103 3.879 0.062 1.976 - 3TET C58 104 3.852 -0.035 1.881 - 3TET C59 105 3.808 -0.168 1.911 - 3TET C60 106 3.771 -0.192 2.041 - 3TET C61 107 3.796 -0.096 2.144 - 3TET C62 108 3.848 0.028 2.108 - 3TET C63 109 3.761 -0.133 2.289 - 3TET N3 110 3.765 -0.024 2.388 - 3TET C64 111 3.855 -0.236 2.347 - 3TET C65 112 3.681 0.298 2.082 - 3TET C66 113 3.581 0.317 2.178 - 3TET H39 114 3.773 0.458 2.430 - 3TET H40 115 3.950 0.409 2.266 - 3TET H41 116 4.060 0.099 1.787 - 3TET H42 117 4.199 0.482 1.602 - 3TET H43 118 4.351 0.392 1.575 - 3TET H44 119 4.320 0.474 1.726 - 3TET H45 120 4.127 0.515 1.848 - 3TET H46 121 3.969 0.518 2.021 - 3TET H47 122 3.869 -0.010 1.777 - 3TET H48 123 3.799 -0.248 1.839 - 3TET H49 124 3.730 -0.286 2.077 - 3TET H50 125 3.866 0.098 2.189 - 3TET H51 126 3.658 -0.172 2.294 - 3TET H52 127 3.852 -0.018 2.442 - 3TET H53 128 3.824 -0.266 2.448 - 3TET H54 129 3.953 -0.191 2.352 - 3TET H55 130 3.857 -0.326 2.285 - 3TET H56 131 3.654 0.262 1.982 - 3TET H57 132 3.478 0.292 2.155 - 4TET C67 133 3.656 0.041 2.444 - 4TET O7 134 3.546 0.016 2.403 - 4TET C68 135 3.675 0.135 2.560 - 4TET C69 136 3.571 0.177 2.647 - 4TET C70 137 3.588 0.268 2.750 - 4TET C71 138 3.713 0.326 2.777 - 4TET C72 139 3.721 0.427 2.882 - 4TET C73 140 3.820 0.440 2.979 - 4TET C74 141 3.821 0.553 3.068 - 4TET C75 142 3.721 0.651 3.056 - 4TET O8 143 3.718 0.758 3.140 - 4TET C76 144 3.594 0.793 3.194 - 4TET C77 145 3.629 0.637 2.958 - 4TET C78 146 3.628 0.530 2.870 - 4TET C79 147 3.923 0.342 3.008 - 4TET C80 148 4.058 0.376 3.025 - 4TET C81 149 4.150 0.277 3.052 - 4TET C82 150 4.114 0.146 3.063 - 4TET C83 151 3.982 0.104 3.038 - 4TET C84 152 3.888 0.207 3.021 - 4TET C85 153 3.952 -0.046 3.017 - 4TET N4 154 3.906 -0.071 2.881 - 4TET C86 155 3.861 -0.106 3.131 - 4TET C87 156 3.824 0.288 2.696 - 4TET C88 157 3.803 0.192 2.592 - 4TET H58 158 3.472 0.132 2.639 - 4TET H59 159 3.504 0.292 2.814 - 4TET H60 160 3.889 0.566 3.152 - 4TET H61 161 3.605 0.839 3.292 - 4TET H62 162 3.532 0.704 3.210 - 4TET H63 163 3.542 0.868 3.136 - 4TET H64 164 3.560 0.720 2.944 - 4TET H65 165 3.559 0.535 2.786 - 4TET H66 166 4.083 0.480 3.008 - 4TET H67 167 4.255 0.306 3.061 - 4TET H68 168 4.183 0.065 3.082 - 4TET H69 169 3.787 0.171 3.008 - 4TET H70 170 4.040 -0.111 3.019 - 4TET H71 171 3.816 -0.118 2.872 - 4TET H72 172 3.898 -0.076 3.230 - 4TET H73 173 3.860 -0.215 3.124 - 4TET H74 174 3.761 -0.064 3.123 - 4TET H75 175 3.927 0.314 2.717 - 4TET H76 176 3.881 0.161 2.523 - 5CAP C89 177 3.205 0.995 2.123 - 5CAP O9 178 3.293 1.050 2.222 - 5CAP H77 179 3.140 1.073 2.084 - 5CAP H78 180 3.136 0.918 2.159 - 5CAP H79 181 3.255 0.947 2.037 - 6CAP C90 182 4.338 0.032 2.728 - 6CAP C91 183 4.210 -0.039 2.679 - 6CAP C92 184 4.239 -0.182 2.634 - 6CAP C93 185 4.157 0.032 2.552 - 6CAP O10 186 4.114 -0.030 2.786 - 6CAP C94 187 3.988 -0.083 2.778 - 6CAP O11 188 3.938 -0.137 2.681 - 6CAP H80 189 4.413 0.037 2.649 - 6CAP H81 190 4.385 -0.038 2.799 - 6CAP H82 191 4.317 0.131 2.769 - 6CAP H83 192 4.264 -0.231 2.728 - 6CAP H84 193 4.328 -0.182 2.570 - 6CAP H85 194 4.163 -0.238 2.580 - 6CAP H86 195 4.084 -0.031 2.501 - 6CAP H87 196 4.111 0.128 2.576 - 6CAP H88 197 4.239 0.041 2.481 - 4.33005 4.33005 4.33005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136000.0 - 197 - 1TET C1 1 3.398 1.227 2.175 - 1TET O1 2 3.297 1.178 2.222 - 1TET C2 3 3.501 1.269 2.276 - 1TET C3 4 3.614 1.346 2.242 - 1TET C4 5 3.707 1.387 2.338 - 1TET C5 6 3.687 1.357 2.475 - 1TET C6 7 3.787 1.404 2.569 - 1TET C7 8 3.842 1.317 2.669 - 1TET C8 9 3.926 1.373 2.762 - 1TET C9 10 3.959 1.509 2.763 - 1TET O2 11 4.057 1.548 2.850 - 1TET C10 12 4.106 1.685 2.846 - 1TET C11 13 3.902 1.594 2.666 - 1TET C12 14 3.813 1.540 2.573 - 1TET C13 15 3.817 1.169 2.673 - 1TET C14 16 3.765 1.107 2.783 - 1TET C15 17 3.746 0.970 2.790 - 1TET C16 18 3.781 0.890 2.674 - 1TET C17 19 3.835 0.949 2.557 - 1TET C18 20 3.850 1.088 2.559 - 1TET C19 21 3.880 0.869 2.437 - 1TET N1 22 3.753 0.828 2.381 - 1TET C20 23 3.976 0.763 2.478 - 1TET C21 24 3.575 1.290 2.514 - 1TET C22 25 3.485 1.240 2.416 - 1TET H1 26 3.621 1.366 2.135 - 1TET H2 27 3.799 1.436 2.309 - 1TET H3 28 3.975 1.317 2.842 - 1TET H4 29 4.034 1.743 2.904 - 1TET H5 30 4.106 1.731 2.745 - 1TET H6 31 4.203 1.700 2.893 - 1TET H7 32 3.925 1.699 2.656 - 1TET H8 33 3.765 1.604 2.500 - 1TET H9 34 3.742 1.160 2.875 - 1TET H10 35 3.712 0.919 2.880 - 1TET H11 36 3.763 0.783 2.677 - 1TET H12 37 3.887 1.125 2.465 - 1TET H13 38 3.935 0.923 2.360 - 1TET H14 39 3.669 0.858 2.428 - 1TET H15 40 4.052 0.807 2.541 - 1TET H16 41 4.012 0.719 2.383 - 1TET H17 42 3.921 0.685 2.533 - 1TET H18 43 3.564 1.274 2.621 - 1TET H19 44 3.398 1.180 2.440 - 2TET C23 45 3.730 0.769 2.263 - 2TET O3 46 3.825 0.761 2.186 - 2TET C24 47 3.589 0.742 2.219 - 2TET C25 48 3.477 0.795 2.276 - 2TET C26 49 3.350 0.769 2.232 - 2TET C27 50 3.325 0.689 2.121 - 2TET C28 51 3.186 0.654 2.067 - 2TET C29 52 3.083 0.613 2.144 - 2TET C30 53 2.953 0.600 2.083 - 2TET C31 54 2.930 0.628 1.952 - 2TET O4 55 2.797 0.619 1.907 - 2TET C32 56 2.760 0.674 1.779 - 2TET C33 57 3.033 0.675 1.878 - 2TET C34 58 3.162 0.685 1.931 - 2TET C35 59 3.090 0.568 2.282 - 2TET C36 60 3.001 0.617 2.379 - 2TET C37 61 3.001 0.569 2.508 - 2TET C38 62 3.103 0.476 2.547 - 2TET C39 63 3.198 0.430 2.456 - 2TET C40 64 3.190 0.474 2.318 - 2TET C41 65 3.296 0.335 2.503 - 2TET N2 66 3.418 0.341 2.421 - 2TET C42 67 3.239 0.192 2.500 - 2TET C43 68 3.441 0.636 2.057 - 2TET C44 69 3.568 0.660 2.106 - 2TET H20 70 3.491 0.867 2.356 - 2TET H21 71 3.268 0.814 2.287 - 2TET H22 72 2.874 0.555 2.140 - 2TET H23 73 2.651 0.671 1.776 - 2TET H24 74 2.804 0.621 1.694 - 2TET H25 75 2.786 0.781 1.774 - 2TET H26 76 3.016 0.699 1.773 - 2TET H27 77 3.235 0.735 1.868 - 2TET H28 78 2.926 0.690 2.348 - 2TET H29 79 2.937 0.610 2.586 - 2TET H30 80 3.105 0.441 2.650 - 2TET H31 81 3.258 0.442 2.240 - 2TET H32 82 3.326 0.343 2.608 - 2TET H33 83 3.421 0.270 2.348 - 2TET H34 84 3.177 0.167 2.586 - 2TET H35 85 3.324 0.123 2.491 - 2TET H36 86 3.181 0.181 2.408 - 2TET H37 87 3.433 0.568 1.972 - 2TET H38 88 3.646 0.611 2.050 - 3TET C45 89 3.527 0.422 2.429 - 3TET O5 90 3.530 0.503 2.520 - 3TET C46 91 3.644 0.401 2.338 - 3TET C47 92 3.768 0.434 2.373 - 3TET C48 93 3.875 0.415 2.290 - 3TET C49 94 3.865 0.362 2.162 - 3TET C50 95 3.982 0.350 2.068 - 3TET C51 96 4.008 0.238 1.989 - 3TET C52 97 4.117 0.236 1.906 - 3TET C53 98 4.200 0.347 1.898 - 3TET O6 99 4.304 0.324 1.818 - 3TET C54 100 4.387 0.439 1.790 - 3TET C55 101 4.174 0.460 1.977 - 3TET C56 102 4.063 0.465 2.062 - 3TET C57 103 3.930 0.114 1.994 - 3TET C58 104 3.880 0.047 1.877 - 3TET C59 105 3.807 -0.072 1.873 - 3TET C60 106 3.777 -0.135 1.996 - 3TET C61 107 3.820 -0.072 2.114 - 3TET C62 108 3.892 0.047 2.111 - 3TET C63 109 3.783 -0.149 2.245 - 3TET N3 110 3.794 -0.062 2.359 - 3TET C64 111 3.880 -0.267 2.269 - 3TET C65 112 3.739 0.330 2.122 - 3TET C66 113 3.624 0.349 2.205 - 3TET H39 114 3.785 0.480 2.470 - 3TET H40 115 3.976 0.441 2.318 - 3TET H41 116 4.136 0.144 1.852 - 3TET H42 117 4.325 0.523 1.758 - 3TET H43 118 4.457 0.410 1.712 - 3TET H44 119 4.444 0.470 1.878 - 3TET H45 120 4.233 0.551 1.967 - 3TET H46 121 4.044 0.557 2.117 - 3TET H47 122 3.906 0.091 1.780 - 3TET H48 123 3.771 -0.118 1.782 - 3TET H49 124 3.714 -0.224 1.996 - 3TET H50 125 3.923 0.093 2.205 - 3TET H51 126 3.680 -0.185 2.241 - 3TET H52 127 3.887 -0.033 2.388 - 3TET H53 128 3.861 -0.319 2.363 - 3TET H54 129 3.981 -0.224 2.273 - 3TET H55 130 3.881 -0.328 2.179 - 3TET H56 131 3.713 0.304 2.019 - 3TET H57 132 3.526 0.318 2.172 - 4TET C67 133 3.685 -0.001 2.424 - 4TET O7 134 3.571 -0.030 2.393 - 4TET C68 135 3.703 0.102 2.540 - 4TET C69 136 3.600 0.135 2.623 - 4TET C70 137 3.604 0.235 2.723 - 4TET C71 138 3.730 0.297 2.744 - 4TET C72 139 3.735 0.396 2.854 - 4TET C73 140 3.823 0.381 2.966 - 4TET C74 141 3.801 0.474 3.074 - 4TET C75 142 3.709 0.585 3.064 - 4TET O8 143 3.707 0.673 3.168 - 4TET C76 144 3.587 0.747 3.186 - 4TET C77 145 3.630 0.599 2.947 - 4TET C78 146 3.640 0.502 2.846 - 4TET C79 147 3.905 0.269 2.998 - 4TET C80 148 4.029 0.284 3.062 - 4TET C81 149 4.105 0.168 3.089 - 4TET C82 150 4.059 0.038 3.052 - 4TET C83 151 3.940 0.027 2.980 - 4TET C84 152 3.860 0.139 2.957 - 4TET C85 153 3.887 -0.107 2.943 - 4TET N4 154 3.888 -0.117 2.799 - 4TET C86 155 3.747 -0.131 2.989 - 4TET C87 156 3.841 0.258 2.664 - 4TET C88 157 3.825 0.162 2.562 - 4TET H58 158 3.507 0.081 2.610 - 4TET H59 159 3.514 0.262 2.775 - 4TET H60 160 3.843 0.473 3.174 - 4TET H61 161 3.501 0.695 3.230 - 4TET H62 162 3.552 0.801 3.098 - 4TET H63 163 3.615 0.824 3.258 - 4TET H64 164 3.561 0.679 2.926 - 4TET H65 165 3.583 0.509 2.754 - 4TET H66 166 4.067 0.381 3.089 - 4TET H67 167 4.203 0.183 3.134 - 4TET H68 168 4.120 -0.048 3.077 - 4TET H69 169 3.769 0.125 2.902 - 4TET H70 170 3.965 -0.177 2.972 - 4TET H71 171 3.815 -0.070 2.745 - 4TET H72 172 3.711 -0.230 2.958 - 4TET H73 173 3.673 -0.063 2.946 - 4TET H74 174 3.734 -0.132 3.098 - 4TET H75 175 3.936 0.308 2.681 - 4TET H76 176 3.905 0.138 2.493 - 5CAP C89 177 3.315 1.194 1.955 - 5CAP O9 178 3.422 1.241 2.040 - 5CAP H77 179 3.288 1.090 1.975 - 5CAP H78 180 3.335 1.203 1.848 - 5CAP H79 181 3.224 1.251 1.971 - 6CAP C90 182 4.321 -0.259 2.842 - 6CAP C91 183 4.234 -0.201 2.728 - 6CAP C92 184 4.258 -0.283 2.598 - 6CAP C93 185 4.269 -0.059 2.709 - 6CAP O10 186 4.107 -0.206 2.786 - 6CAP C94 187 3.998 -0.152 2.724 - 6CAP O11 188 3.976 -0.142 2.606 - 6CAP H80 189 4.307 -0.367 2.850 - 6CAP H81 190 4.291 -0.214 2.937 - 6CAP H82 191 4.426 -0.233 2.824 - 6CAP H83 192 4.230 -0.389 2.603 - 6CAP H84 193 4.363 -0.293 2.573 - 6CAP H85 194 4.203 -0.233 2.518 - 6CAP H86 195 4.186 -0.003 2.663 - 6CAP H87 196 4.288 -0.013 2.807 - 6CAP H88 197 4.354 -0.050 2.640 - 4.33682 4.33682 4.33682 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138000.0 - 197 - 1TET C1 1 3.387 1.524 2.552 - 1TET O1 2 3.372 1.602 2.646 - 1TET C2 3 3.487 1.413 2.575 - 1TET C3 4 3.504 1.321 2.474 - 1TET C4 5 3.595 1.217 2.484 - 1TET C5 6 3.667 1.200 2.600 - 1TET C6 7 3.748 1.078 2.623 - 1TET C7 8 3.832 1.004 2.529 - 1TET C8 9 3.891 0.881 2.569 - 1TET C9 10 3.870 0.825 2.693 - 1TET O2 11 3.930 0.706 2.719 - 1TET C10 12 3.885 0.624 2.827 - 1TET C11 13 3.786 0.894 2.778 - 1TET C12 14 3.730 1.015 2.748 - 1TET C13 15 3.869 1.056 2.399 - 1TET C14 16 3.919 1.182 2.400 - 1TET C15 17 3.962 1.242 2.281 - 1TET C16 18 3.947 1.178 2.152 - 1TET C17 19 3.888 1.050 2.152 - 1TET C18 20 3.848 0.992 2.272 - 1TET C19 21 3.863 0.978 2.020 - 1TET N1 22 3.729 0.934 2.018 - 1TET C20 23 3.949 0.854 2.008 - 1TET C21 24 3.654 1.294 2.704 - 1TET C22 25 3.565 1.399 2.691 - 1TET H1 26 3.450 1.323 2.380 - 1TET H2 27 3.599 1.149 2.400 - 1TET H3 28 3.959 0.830 2.501 - 1TET H4 29 3.898 0.673 2.924 - 1TET H5 30 3.940 0.530 2.823 - 1TET H6 31 3.781 0.598 2.808 - 1TET H7 32 3.779 0.847 2.876 - 1TET H8 33 3.670 1.063 2.823 - 1TET H9 34 3.955 1.233 2.488 - 1TET H10 35 4.009 1.339 2.288 - 1TET H11 36 3.989 1.219 2.061 - 1TET H12 37 3.813 0.890 2.262 - 1TET H13 38 3.881 1.044 1.935 - 1TET H14 39 3.706 0.857 2.081 - 1TET H15 40 3.938 0.776 2.085 - 1TET H16 41 4.052 0.889 2.008 - 1TET H17 42 3.926 0.806 1.913 - 1TET H18 43 3.690 1.278 2.806 - 1TET H19 44 3.556 1.467 2.775 - 2TET C23 45 3.617 1.015 1.990 - 2TET O3 46 3.641 1.132 1.950 - 2TET C24 47 3.479 0.971 2.011 - 2TET C25 48 3.439 0.840 1.997 - 2TET C26 49 3.313 0.798 2.044 - 2TET C27 50 3.226 0.885 2.108 - 2TET C28 51 3.092 0.843 2.157 - 2TET C29 52 3.072 0.732 2.249 - 2TET C30 53 2.944 0.705 2.289 - 2TET C31 54 2.834 0.779 2.244 - 2TET O4 55 2.704 0.751 2.274 - 2TET C32 56 2.678 0.634 2.353 - 2TET C33 57 2.851 0.887 2.162 - 2TET C34 58 2.979 0.923 2.121 - 2TET C35 59 3.180 0.642 2.290 - 2TET C36 60 3.168 0.502 2.273 - 2TET C37 61 3.273 0.417 2.319 - 2TET C38 62 3.382 0.479 2.376 - 2TET C39 63 3.393 0.616 2.401 - 2TET C40 64 3.288 0.698 2.356 - 2TET C41 65 3.513 0.692 2.463 - 2TET N2 66 3.639 0.616 2.428 - 2TET C42 67 3.493 0.694 2.614 - 2TET C43 68 3.267 1.014 2.123 - 2TET C44 69 3.387 1.062 2.077 - 2TET H20 70 3.501 0.765 1.952 - 2TET H21 71 3.280 0.695 2.034 - 2TET H22 72 2.936 0.622 2.357 - 2TET H23 73 2.727 0.633 2.450 - 2TET H24 74 2.710 0.548 2.293 - 2TET H25 75 2.571 0.619 2.371 - 2TET H26 76 2.771 0.944 2.117 - 2TET H27 77 2.986 1.005 2.049 - 2TET H28 78 3.079 0.455 2.234 - 2TET H29 79 3.269 0.308 2.314 - 2TET H30 80 3.469 0.420 2.404 - 2TET H31 81 3.293 0.806 2.363 - 2TET H32 82 3.527 0.792 2.421 - 2TET H33 83 3.668 0.543 2.493 - 2TET H34 84 3.504 0.596 2.659 - 2TET H35 85 3.391 0.723 2.645 - 2TET H36 86 3.570 0.757 2.659 - 2TET H37 87 3.203 1.084 2.175 - 2TET H38 88 3.421 1.163 2.098 - 3TET C45 89 3.709 0.620 2.307 - 3TET O5 90 3.664 0.687 2.211 - 3TET C46 91 3.818 0.520 2.286 - 3TET C47 92 3.887 0.470 2.391 - 3TET C48 93 3.990 0.378 2.371 - 3TET C49 94 4.036 0.346 2.239 - 3TET C50 95 4.152 0.270 2.217 - 3TET C51 96 4.150 0.161 2.128 - 3TET C52 97 4.272 0.103 2.081 - 3TET C53 98 4.391 0.150 2.134 - 3TET O6 99 4.515 0.111 2.094 - 3TET C54 100 4.519 -0.007 2.015 - 3TET C55 101 4.389 0.252 2.232 - 3TET C56 102 4.276 0.317 2.266 - 3TET C57 103 4.020 0.108 2.077 - 3TET C58 104 4.010 0.095 1.937 - 3TET C59 105 3.898 0.035 1.889 - 3TET C60 106 3.797 -0.011 1.972 - 3TET C61 107 3.800 0.011 2.111 - 3TET C62 108 3.920 0.076 2.160 - 3TET C63 109 3.690 -0.037 2.209 - 3TET N3 110 3.702 0.039 2.327 - 3TET C64 111 3.704 -0.188 2.241 - 3TET C65 112 3.958 0.403 2.138 - 3TET C66 113 3.853 0.484 2.154 - 3TET H39 114 3.877 0.495 2.496 - 3TET H40 115 4.041 0.332 2.455 - 3TET H41 116 4.266 0.025 2.007 - 3TET H42 117 4.472 0.008 1.918 - 3TET H43 118 4.476 -0.094 2.065 - 3TET H44 119 4.623 -0.034 1.996 - 3TET H45 120 4.483 0.288 2.273 - 3TET H46 121 4.278 0.406 2.328 - 3TET H47 122 4.095 0.123 1.875 - 3TET H48 123 3.884 0.027 1.782 - 3TET H49 124 3.713 -0.068 1.933 - 3TET H50 125 3.941 0.086 2.266 - 3TET H51 126 3.601 -0.026 2.147 - 3TET H52 127 3.779 0.026 2.392 - 3TET H53 128 3.716 -0.249 2.151 - 3TET H54 129 3.612 -0.222 2.290 - 3TET H55 130 3.790 -0.200 2.309 - 3TET H56 131 3.987 0.390 2.034 - 3TET H57 132 3.800 0.530 2.072 - 4TET C67 133 3.600 0.120 2.376 - 4TET O7 134 3.491 0.123 2.314 - 4TET C68 135 3.614 0.189 2.504 - 4TET C69 136 3.502 0.206 2.585 - 4TET C70 137 3.514 0.259 2.713 - 4TET C71 138 3.637 0.290 2.769 - 4TET C72 139 3.648 0.343 2.905 - 4TET C73 140 3.744 0.305 3.007 - 4TET C74 141 3.740 0.364 3.126 - 4TET C75 142 3.649 0.457 3.164 - 4TET O8 143 3.647 0.504 3.292 - 4TET C76 144 3.516 0.552 3.334 - 4TET C77 145 3.548 0.491 3.072 - 4TET C78 146 3.548 0.437 2.944 - 4TET C79 147 3.851 0.204 2.986 - 4TET C80 148 3.984 0.221 3.022 - 4TET C81 149 4.079 0.123 2.996 - 4TET C82 150 4.037 0.003 2.939 - 4TET C83 151 3.901 -0.029 2.916 - 4TET C84 152 3.809 0.076 2.938 - 4TET C85 153 3.861 -0.160 2.859 - 4TET N4 154 3.841 -0.134 2.715 - 4TET C86 155 3.755 -0.235 2.935 - 4TET C87 156 3.755 0.273 2.682 - 4TET C88 157 3.739 0.228 2.551 - 4TET H58 158 3.403 0.172 2.559 - 4TET H59 159 3.424 0.257 2.773 - 4TET H60 160 3.815 0.339 3.200 - 4TET H61 161 3.481 0.637 3.275 - 4TET H62 162 3.527 0.583 3.438 - 4TET H63 163 3.437 0.479 3.316 - 4TET H64 164 3.479 0.573 3.089 - 4TET H65 165 3.469 0.459 2.872 - 4TET H66 166 4.023 0.318 3.052 - 4TET H67 167 4.185 0.136 3.015 - 4TET H68 168 4.109 -0.073 2.910 - 4TET H69 169 3.702 0.064 2.925 - 4TET H70 170 3.949 -0.225 2.872 - 4TET H71 171 3.754 -0.088 2.688 - 4TET H72 172 3.659 -0.191 2.910 - 4TET H73 173 3.763 -0.225 3.044 - 4TET H74 174 3.728 -0.335 2.902 - 4TET H75 175 3.852 0.303 2.720 - 4TET H76 176 3.824 0.212 2.486 - 5CAP C89 177 3.211 1.627 2.446 - 5CAP O9 178 3.306 1.524 2.440 - 5CAP H77 179 3.141 1.610 2.529 - 5CAP H78 180 3.149 1.630 2.356 - 5CAP H79 181 3.256 1.727 2.454 - 6CAP C90 182 4.135 -0.204 2.393 - 6CAP C91 183 4.159 -0.128 2.529 - 6CAP C92 184 4.163 0.023 2.495 - 6CAP C93 185 4.299 -0.153 2.596 - 6CAP O10 186 4.063 -0.160 2.634 - 6CAP C94 187 3.936 -0.123 2.615 - 6CAP O11 188 3.891 -0.065 2.516 - 6CAP H80 189 4.220 -0.185 2.327 - 6CAP H81 190 4.050 -0.156 2.345 - 6CAP H82 191 4.120 -0.309 2.419 - 6CAP H83 192 4.246 0.052 2.431 - 6CAP H84 193 4.172 0.080 2.588 - 6CAP H85 194 4.075 0.060 2.440 - 6CAP H86 195 4.312 -0.096 2.689 - 6CAP H87 196 4.302 -0.260 2.620 - 6CAP H88 197 4.380 -0.134 2.525 - 4.32576 4.32576 4.32576 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140000.0 - 197 - 1TET C1 1 3.575 1.557 2.423 - 1TET O1 2 3.523 1.624 2.512 - 1TET C2 3 3.711 1.498 2.455 - 1TET C3 4 3.756 1.403 2.365 - 1TET C4 5 3.881 1.341 2.386 - 1TET C5 6 3.962 1.391 2.494 - 1TET C6 7 4.095 1.330 2.519 - 1TET C7 8 4.112 1.194 2.554 - 1TET C8 9 4.242 1.138 2.561 - 1TET C9 10 4.354 1.218 2.544 - 1TET O2 11 4.481 1.168 2.547 - 1TET C10 12 4.574 1.225 2.646 - 1TET C11 13 4.341 1.351 2.512 - 1TET C12 14 4.212 1.413 2.502 - 1TET C13 15 4.005 1.102 2.593 - 1TET C14 16 3.911 1.152 2.689 - 1TET C15 17 3.808 1.070 2.737 - 1TET C16 18 3.790 0.944 2.691 - 1TET C17 19 3.879 0.889 2.597 - 1TET C18 20 3.982 0.973 2.549 - 1TET C19 21 3.853 0.751 2.550 - 1TET N1 22 3.726 0.748 2.484 - 1TET C20 23 3.845 0.639 2.658 - 1TET C21 24 3.914 1.490 2.582 - 1TET C22 25 3.785 1.542 2.566 - 1TET H1 26 3.701 1.374 2.277 - 1TET H2 27 3.908 1.259 2.319 - 1TET H3 28 4.261 1.031 2.572 - 1TET H4 29 4.581 1.172 2.742 - 1TET H5 30 4.544 1.326 2.673 - 1TET H6 31 4.676 1.215 2.608 - 1TET H7 32 4.430 1.412 2.498 - 1TET H8 33 4.205 1.521 2.499 - 1TET H9 34 3.912 1.255 2.721 - 1TET H10 35 3.737 1.111 2.807 - 1TET H11 36 3.718 0.873 2.731 - 1TET H12 37 4.049 0.938 2.470 - 1TET H13 38 3.935 0.730 2.481 - 1TET H14 39 3.642 0.764 2.539 - 1TET H15 40 3.939 0.583 2.657 - 1TET H16 41 3.765 0.569 2.627 - 1TET H17 42 3.820 0.682 2.756 - 1TET H18 43 3.975 1.526 2.664 - 1TET H19 44 3.755 1.623 2.632 - 2TET C23 45 3.713 0.746 2.348 - 2TET O3 46 3.799 0.764 2.263 - 2TET C24 47 3.576 0.736 2.294 - 2TET C25 48 3.466 0.780 2.374 - 2TET C26 49 3.334 0.759 2.331 - 2TET C27 50 3.304 0.723 2.206 - 2TET C28 51 3.169 0.710 2.159 - 2TET C29 52 3.066 0.644 2.223 - 2TET C30 53 2.937 0.638 2.161 - 2TET C31 54 2.914 0.698 2.035 - 2TET O4 55 2.798 0.708 1.955 - 2TET C32 56 2.715 0.589 1.951 - 2TET C33 57 3.020 0.759 1.974 - 2TET C34 58 3.148 0.767 2.031 - 2TET C35 59 3.093 0.581 2.354 - 2TET C36 60 3.011 0.601 2.463 - 2TET C37 61 3.024 0.532 2.584 - 2TET C38 62 3.113 0.421 2.586 - 2TET C39 63 3.201 0.399 2.480 - 2TET C40 64 3.189 0.478 2.361 - 2TET C41 65 3.308 0.291 2.499 - 2TET N2 66 3.413 0.294 2.398 - 2TET C42 67 3.247 0.150 2.494 - 2TET C43 68 3.409 0.675 2.125 - 2TET C44 69 3.545 0.678 2.170 - 2TET H20 70 3.478 0.832 2.469 - 2TET H21 71 3.253 0.797 2.392 - 2TET H22 72 2.853 0.592 2.211 - 2TET H23 73 2.613 0.608 1.915 - 2TET H24 74 2.704 0.550 2.053 - 2TET H25 75 2.770 0.520 1.886 - 2TET H26 76 3.008 0.801 1.874 - 2TET H27 77 3.225 0.827 1.984 - 2TET H28 78 2.936 0.679 2.464 - 2TET H29 79 2.966 0.565 2.669 - 2TET H30 80 3.120 0.367 2.680 - 2TET H31 81 3.249 0.461 2.273 - 2TET H32 82 3.346 0.303 2.600 - 2TET H33 83 3.399 0.238 2.314 - 2TET H34 84 3.323 0.072 2.489 - 2TET H35 85 3.185 0.134 2.405 - 2TET H36 86 3.187 0.133 2.583 - 2TET H37 87 3.382 0.645 2.024 - 2TET H38 88 3.617 0.644 2.097 - 3TET C45 89 3.530 0.367 2.419 - 3TET O5 90 3.547 0.407 2.535 - 3TET C46 91 3.631 0.364 2.313 - 3TET C47 92 3.760 0.405 2.345 - 3TET C48 93 3.857 0.406 2.246 - 3TET C49 94 3.830 0.356 2.118 - 3TET C50 95 3.947 0.372 2.016 - 3TET C51 96 3.993 0.265 1.951 - 3TET C52 97 4.102 0.271 1.862 - 3TET C53 98 4.160 0.398 1.828 - 3TET O6 99 4.272 0.395 1.742 - 3TET C54 100 4.334 0.522 1.720 - 3TET C55 101 4.106 0.506 1.895 - 3TET C56 102 4.000 0.497 1.992 - 3TET C57 103 3.928 0.139 1.960 - 3TET C58 104 3.889 0.061 1.847 - 3TET C59 105 3.857 -0.080 1.854 - 3TET C60 106 3.863 -0.139 1.981 - 3TET C61 107 3.886 -0.062 2.098 - 3TET C62 108 3.931 0.074 2.089 - 3TET C63 109 3.892 -0.135 2.230 - 3TET N3 110 3.812 -0.080 2.338 - 3TET C64 111 4.031 -0.152 2.291 - 3TET C65 112 3.709 0.309 2.088 - 3TET C66 113 3.607 0.305 2.188 - 3TET H39 114 3.788 0.443 2.443 - 3TET H40 115 3.957 0.441 2.269 - 3TET H41 116 4.142 0.186 1.808 - 3TET H42 117 4.408 0.513 1.639 - 3TET H43 118 4.388 0.549 1.811 - 3TET H44 119 4.259 0.594 1.688 - 3TET H45 120 4.150 0.605 1.884 - 3TET H46 121 3.948 0.578 2.041 - 3TET H47 122 3.890 0.110 1.750 - 3TET H48 123 3.831 -0.138 1.766 - 3TET H49 124 3.828 -0.241 1.989 - 3TET H50 125 3.974 0.121 2.177 - 3TET H51 126 3.869 -0.240 2.210 - 3TET H52 127 3.855 -0.010 2.396 - 3TET H53 128 4.078 -0.055 2.308 - 3TET H54 129 4.094 -0.209 2.222 - 3TET H55 130 4.027 -0.203 2.388 - 3TET H56 131 3.686 0.272 1.988 - 3TET H57 132 3.508 0.265 2.164 - 4TET C67 133 3.718 -0.159 2.398 - 4TET O7 134 3.675 -0.262 2.344 - 4TET C68 135 3.654 -0.102 2.518 - 4TET C69 136 3.578 -0.183 2.598 - 4TET C70 137 3.509 -0.132 2.711 - 4TET C71 138 3.509 0.009 2.738 - 4TET C72 139 3.424 0.076 2.844 - 4TET C73 140 3.473 0.175 2.934 - 4TET C74 141 3.388 0.236 3.019 - 4TET C75 142 3.251 0.205 3.025 - 4TET O8 143 3.151 0.259 3.104 - 4TET C76 144 3.201 0.290 3.232 - 4TET C77 145 3.207 0.104 2.941 - 4TET C78 146 3.287 0.044 2.851 - 4TET C79 147 3.614 0.216 2.946 - 4TET C80 148 3.658 0.353 2.939 - 4TET C81 149 3.795 0.380 2.938 - 4TET C82 150 3.891 0.277 2.939 - 4TET C83 151 3.851 0.149 2.926 - 4TET C84 152 3.717 0.121 2.936 - 4TET C85 153 3.949 0.041 2.898 - 4TET N4 154 3.936 0.000 2.757 - 4TET C86 155 3.941 -0.080 2.986 - 4TET C87 156 3.582 0.091 2.654 - 4TET C88 157 3.651 0.036 2.548 - 4TET H58 158 3.563 -0.287 2.566 - 4TET H59 159 3.450 -0.200 2.771 - 4TET H60 160 3.419 0.307 3.094 - 4TET H61 161 3.248 0.389 3.231 - 4TET H62 162 3.276 0.224 3.275 - 4TET H63 163 3.114 0.295 3.297 - 4TET H64 164 3.100 0.093 2.940 - 4TET H65 165 3.242 -0.026 2.782 - 4TET H66 166 3.594 0.440 2.932 - 4TET H67 167 3.822 0.485 2.936 - 4TET H68 168 3.995 0.308 2.936 - 4TET H69 169 3.697 0.014 2.933 - 4TET H70 170 4.048 0.083 2.915 - 4TET H71 171 3.842 -0.028 2.728 - 4TET H72 172 3.949 -0.049 3.091 - 4TET H73 173 4.018 -0.154 2.963 - 4TET H74 174 3.847 -0.133 2.976 - 4TET H75 175 3.577 0.198 2.674 - 4TET H76 176 3.696 0.110 2.483 - 5CAP C89 177 3.396 1.606 2.285 - 5CAP O9 178 3.511 1.521 2.307 - 5CAP H77 179 3.320 1.600 2.364 - 5CAP H78 180 3.340 1.586 2.193 - 5CAP H79 181 3.435 1.708 2.272 - 6CAP C90 182 4.268 0.325 2.677 - 6CAP C91 183 4.174 0.234 2.598 - 6CAP C92 184 4.251 0.138 2.497 - 6CAP C93 185 4.070 0.316 2.527 - 6CAP O10 186 4.102 0.154 2.695 - 6CAP C94 187 3.999 0.072 2.658 - 6CAP O11 188 3.967 0.046 2.542 - 6CAP H80 189 4.315 0.259 2.750 - 6CAP H81 190 4.225 0.414 2.723 - 6CAP H82 191 4.353 0.348 2.613 - 6CAP H83 192 4.311 0.202 2.431 - 6CAP H84 193 4.183 0.078 2.436 - 6CAP H85 194 4.325 0.075 2.548 - 6CAP H86 195 4.014 0.260 2.452 - 6CAP H87 196 4.003 0.364 2.599 - 6CAP H88 197 4.112 0.400 2.470 - 4.31260 4.31260 4.31260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144000.0 - 197 - 1TET C1 1 3.651 1.035 2.029 - 1TET O1 2 3.545 1.023 1.971 - 1TET C2 3 3.643 1.104 2.164 - 1TET C3 4 3.525 1.123 2.236 - 1TET C4 5 3.516 1.174 2.364 - 1TET C5 6 3.636 1.214 2.436 - 1TET C6 7 3.631 1.276 2.576 - 1TET C7 8 3.727 1.249 2.673 - 1TET C8 9 3.720 1.311 2.803 - 1TET C9 10 3.617 1.403 2.830 - 1TET O2 11 3.606 1.460 2.959 - 1TET C10 12 3.505 1.558 2.982 - 1TET C11 13 3.520 1.430 2.729 - 1TET C12 14 3.526 1.369 2.605 - 1TET C13 15 3.826 1.137 2.665 - 1TET C14 16 3.960 1.169 2.687 - 1TET C15 17 4.062 1.071 2.678 - 1TET C16 18 4.029 0.941 2.652 - 1TET C17 19 3.889 0.907 2.627 - 1TET C18 20 3.791 1.003 2.637 - 1TET C19 21 3.851 0.765 2.595 - 1TET N1 22 3.749 0.766 2.490 - 1TET C20 23 3.797 0.689 2.717 - 1TET C21 24 3.756 1.194 2.361 - 1TET C22 25 3.761 1.133 2.233 - 1TET H1 26 3.428 1.086 2.205 - 1TET H2 27 3.418 1.200 2.406 - 1TET H3 28 3.787 1.282 2.884 - 1TET H4 29 3.492 1.584 3.087 - 1TET H5 30 3.409 1.512 2.954 - 1TET H6 31 3.519 1.650 2.925 - 1TET H7 32 3.440 1.501 2.747 - 1TET H8 33 3.461 1.407 2.526 - 1TET H9 34 3.991 1.272 2.706 - 1TET H10 35 4.167 1.093 2.696 - 1TET H11 36 4.108 0.867 2.641 - 1TET H12 37 3.682 0.993 2.630 - 1TET H13 38 3.940 0.709 2.560 - 1TET H14 39 3.657 0.730 2.517 - 1TET H15 40 3.747 0.598 2.684 - 1TET H16 41 3.723 0.757 2.761 - 1TET H17 42 3.872 0.663 2.792 - 1TET H18 43 3.852 1.214 2.408 - 1TET H19 44 3.858 1.105 2.192 - 2TET C23 45 3.765 0.776 2.351 - 2TET O3 46 3.883 0.799 2.311 - 2TET C24 47 3.647 0.759 2.267 - 2TET C25 48 3.520 0.798 2.319 - 2TET C26 49 3.400 0.796 2.245 - 2TET C27 50 3.405 0.750 2.113 - 2TET C28 51 3.287 0.753 2.020 - 2TET C29 52 3.156 0.707 2.061 - 2TET C30 53 3.051 0.736 1.973 - 2TET C31 54 3.063 0.795 1.855 - 2TET O4 55 2.960 0.822 1.765 - 2TET C32 56 2.824 0.797 1.805 - 2TET C33 57 3.186 0.827 1.810 - 2TET C34 58 3.301 0.804 1.891 - 2TET C35 59 3.125 0.644 2.189 - 2TET C36 60 3.014 0.689 2.271 - 2TET C37 61 2.990 0.626 2.390 - 2TET C38 62 3.070 0.524 2.437 - 2TET C39 63 3.172 0.475 2.361 - 2TET C40 64 3.199 0.540 2.239 - 2TET C41 65 3.263 0.356 2.409 - 2TET N2 66 3.392 0.357 2.334 - 2TET C42 67 3.200 0.222 2.386 - 2TET C43 68 3.531 0.706 2.064 - 2TET C44 69 3.647 0.710 2.137 - 2TET H20 70 3.516 0.837 2.421 - 2TET H21 71 3.306 0.826 2.287 - 2TET H22 72 2.953 0.703 2.007 - 2TET H23 73 2.790 0.693 1.791 - 2TET H24 74 2.759 0.860 1.744 - 2TET H25 75 2.813 0.838 1.906 - 2TET H26 76 3.191 0.863 1.707 - 2TET H27 77 3.400 0.830 1.851 - 2TET H28 78 2.951 0.776 2.257 - 2TET H29 79 2.904 0.651 2.451 - 2TET H30 80 3.052 0.479 2.535 - 2TET H31 81 3.280 0.509 2.172 - 2TET H32 82 3.287 0.371 2.515 - 2TET H33 83 3.399 0.284 2.264 - 2TET H34 84 3.179 0.214 2.279 - 2TET H35 85 3.105 0.216 2.441 - 2TET H36 86 3.262 0.136 2.413 - 2TET H37 87 3.544 0.665 1.963 - 2TET H38 88 3.740 0.670 2.097 - 3TET C45 89 3.503 0.428 2.379 - 3TET O5 90 3.489 0.520 2.460 - 3TET C46 91 3.633 0.395 2.319 - 3TET C47 92 3.751 0.431 2.384 - 3TET C48 93 3.878 0.397 2.329 - 3TET C49 94 3.888 0.340 2.199 - 3TET C50 95 4.027 0.317 2.144 - 3TET C51 96 4.072 0.193 2.085 - 3TET C52 97 4.203 0.184 2.041 - 3TET C53 98 4.292 0.286 2.056 - 3TET O6 99 4.418 0.266 2.013 - 3TET C54 100 4.512 0.379 1.992 - 3TET C55 101 4.252 0.406 2.118 - 3TET C56 102 4.120 0.420 2.166 - 3TET C57 103 3.982 0.079 2.060 - 3TET C58 104 3.962 0.020 1.936 - 3TET C59 105 3.871 -0.084 1.920 - 3TET C60 106 3.799 -0.130 2.027 - 3TET C61 107 3.818 -0.074 2.155 - 3TET C62 108 3.916 0.028 2.171 - 3TET C63 109 3.756 -0.140 2.274 - 3TET N3 110 3.748 -0.045 2.379 - 3TET C64 111 3.829 -0.262 2.327 - 3TET C65 112 3.767 0.310 2.136 - 3TET C66 113 3.644 0.330 2.199 - 3TET H39 114 3.744 0.476 2.482 - 3TET H40 115 3.969 0.421 2.386 - 3TET H41 116 4.236 0.089 2.001 - 3TET H42 117 4.523 0.437 2.085 - 3TET H43 118 4.483 0.433 1.902 - 3TET H44 119 4.609 0.334 1.971 - 3TET H45 120 4.324 0.487 2.123 - 3TET H46 121 4.090 0.516 2.207 - 3TET H47 122 4.006 0.061 1.847 - 3TET H48 123 3.848 -0.126 1.822 - 3TET H49 124 3.729 -0.211 2.009 - 3TET H50 125 3.944 0.062 2.270 - 3TET H51 126 3.652 -0.169 2.251 - 3TET H52 127 3.830 -0.029 2.439 - 3TET H53 128 3.931 -0.230 2.350 - 3TET H54 129 3.831 -0.334 2.246 - 3TET H55 130 3.789 -0.289 2.426 - 3TET H56 131 3.767 0.261 2.040 - 3TET H57 132 3.557 0.289 2.149 - 4TET C67 133 3.635 0.004 2.438 - 4TET O7 134 3.528 -0.050 2.409 - 4TET C68 135 3.649 0.089 2.563 - 4TET C69 136 3.544 0.099 2.654 - 4TET C70 137 3.537 0.195 2.753 - 4TET C71 138 3.650 0.274 2.776 - 4TET C72 139 3.641 0.376 2.884 - 4TET C73 140 3.748 0.414 2.961 - 4TET C74 141 3.732 0.529 3.048 - 4TET C75 142 3.623 0.615 3.052 - 4TET O8 143 3.617 0.718 3.144 - 4TET C76 144 3.527 0.820 3.119 - 4TET C77 145 3.520 0.578 2.958 - 4TET C78 146 3.533 0.468 2.875 - 4TET C79 147 3.867 0.328 2.971 - 4TET C80 148 3.996 0.393 2.990 - 4TET C81 149 4.112 0.316 3.001 - 4TET C82 150 4.107 0.172 2.994 - 4TET C83 151 3.981 0.114 2.979 - 4TET C84 152 3.865 0.194 2.970 - 4TET C85 153 3.968 -0.037 2.966 - 4TET N4 154 3.910 -0.065 2.836 - 4TET C86 155 3.885 -0.098 3.074 - 4TET C87 156 3.757 0.266 2.684 - 4TET C88 157 3.760 0.174 2.576 - 4TET H58 158 3.463 0.029 2.646 - 4TET H59 159 3.452 0.208 2.819 - 4TET H60 160 3.814 0.546 3.116 - 4TET H61 161 3.543 0.866 3.021 - 4TET H62 162 3.533 0.900 3.193 - 4TET H63 163 3.426 0.778 3.127 - 4TET H64 164 3.439 0.648 2.942 - 4TET H65 165 3.454 0.457 2.802 - 4TET H66 166 4.014 0.500 2.994 - 4TET H67 167 4.205 0.366 3.023 - 4TET H68 168 4.194 0.106 2.994 - 4TET H69 169 3.767 0.149 2.976 - 4TET H70 170 4.068 -0.082 2.977 - 4TET H71 171 3.812 -0.037 2.823 - 4TET H72 172 3.795 -0.039 3.090 - 4TET H73 173 3.939 -0.098 3.170 - 4TET H74 174 3.863 -0.203 3.052 - 4TET H75 175 3.840 0.336 2.690 - 4TET H76 176 3.830 0.180 2.493 - 5CAP C89 177 3.778 0.915 1.870 - 5CAP O9 178 3.772 1.009 1.979 - 5CAP H77 179 3.732 0.818 1.895 - 5CAP H78 180 3.881 0.896 1.839 - 5CAP H79 181 3.723 0.952 1.783 - 6CAP C90 182 4.183 -0.223 2.585 - 6CAP C91 183 4.192 -0.073 2.615 - 6CAP C92 184 4.177 0.020 2.496 - 6CAP C93 185 4.334 -0.030 2.664 - 6CAP O10 186 4.112 -0.041 2.730 - 6CAP C94 187 3.979 -0.059 2.718 - 6CAP O11 188 3.915 -0.080 2.618 - 6CAP H80 189 4.086 -0.241 2.536 - 6CAP H81 190 4.177 -0.278 2.679 - 6CAP H82 191 4.269 -0.265 2.531 - 6CAP H83 192 4.085 -0.002 2.439 - 6CAP H84 193 4.255 0.010 2.419 - 6CAP H85 194 4.168 0.126 2.518 - 6CAP H86 195 4.369 -0.079 2.754 - 6CAP H87 196 4.403 -0.054 2.582 - 6CAP H88 197 4.336 0.076 2.686 - 4.32948 4.32948 4.32948 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152000.0 - 197 - 1TET C1 1 3.692 1.607 2.861 - 1TET O1 2 3.745 1.702 2.910 - 1TET C2 3 3.747 1.557 2.733 - 1TET C3 4 3.696 1.441 2.672 - 1TET C4 5 3.761 1.388 2.562 - 1TET C5 6 3.866 1.455 2.498 - 1TET C6 7 3.922 1.404 2.375 - 1TET C7 8 3.984 1.279 2.359 - 1TET C8 9 4.045 1.250 2.236 - 1TET C9 10 4.036 1.333 2.128 - 1TET O2 11 4.104 1.293 2.010 - 1TET C10 12 4.099 1.374 1.894 - 1TET C11 13 3.969 1.459 2.140 - 1TET C12 14 3.918 1.488 2.261 - 1TET C13 15 3.996 1.179 2.460 - 1TET C14 16 4.047 1.221 2.592 - 1TET C15 17 4.063 1.126 2.693 - 1TET C16 18 4.044 0.988 2.666 - 1TET C17 19 3.998 0.950 2.536 - 1TET C18 20 3.975 1.048 2.432 - 1TET C19 21 3.976 0.799 2.509 - 1TET N1 22 3.838 0.789 2.464 - 1TET C20 23 3.990 0.704 2.630 - 1TET C21 24 3.909 1.573 2.550 - 1TET C22 25 3.855 1.624 2.667 - 1TET H1 26 3.613 1.384 2.711 - 1TET H2 27 3.722 1.299 2.515 - 1TET H3 28 4.104 1.159 2.225 - 1TET H4 29 4.162 1.338 1.813 - 1TET H5 30 4.139 1.471 1.925 - 1TET H6 31 3.997 1.389 1.855 - 1TET H7 32 3.950 1.534 2.064 - 1TET H8 33 3.872 1.585 2.273 - 1TET H9 34 4.069 1.325 2.615 - 1TET H10 35 4.110 1.165 2.784 - 1TET H11 36 4.083 0.905 2.725 - 1TET H12 37 3.941 1.011 2.334 - 1TET H13 38 4.048 0.772 2.432 - 1TET H14 39 3.767 0.790 2.538 - 1TET H15 40 3.932 0.737 2.716 - 1TET H16 41 4.095 0.707 2.663 - 1TET H17 42 3.967 0.602 2.595 - 1TET H18 43 3.983 1.631 2.496 - 1TET H19 44 3.892 1.719 2.704 - 2TET C23 45 3.793 0.756 2.337 - 2TET O3 46 3.874 0.755 2.245 - 2TET C24 47 3.653 0.741 2.310 - 2TET C25 48 3.546 0.762 2.404 - 2TET C26 49 3.413 0.760 2.365 - 2TET C27 50 3.376 0.724 2.235 - 2TET C28 51 3.233 0.728 2.190 - 2TET C29 52 3.121 0.664 2.260 - 2TET C30 53 2.998 0.667 2.208 - 2TET C31 54 2.964 0.737 2.092 - 2TET O4 55 2.834 0.728 2.043 - 2TET C32 56 2.803 0.811 1.937 - 2TET C33 57 3.073 0.801 2.028 - 2TET C34 58 3.201 0.797 2.073 - 2TET C35 59 3.141 0.593 2.384 - 2TET C36 60 3.075 0.626 2.500 - 2TET C37 61 3.092 0.564 2.623 - 2TET C38 62 3.179 0.457 2.627 - 2TET C39 63 3.249 0.416 2.512 - 2TET C40 64 3.225 0.480 2.386 - 2TET C41 65 3.338 0.301 2.529 - 2TET N2 66 3.437 0.295 2.424 - 2TET C42 67 3.265 0.173 2.529 - 2TET C43 68 3.477 0.704 2.144 - 2TET C44 69 3.611 0.705 2.180 - 2TET H20 70 3.567 0.785 2.509 - 2TET H21 71 3.336 0.771 2.442 - 2TET H22 72 2.914 0.616 2.253 - 2TET H23 73 2.694 0.806 1.932 - 2TET H24 74 2.839 0.758 1.848 - 2TET H25 75 2.834 0.915 1.945 - 2TET H26 76 3.053 0.854 1.935 - 2TET H27 77 3.280 0.851 2.023 - 2TET H28 78 3.011 0.714 2.496 - 2TET H29 79 3.039 0.612 2.706 - 2TET H30 80 3.196 0.406 2.721 - 2TET H31 81 3.282 0.451 2.300 - 2TET H32 82 3.383 0.299 2.629 - 2TET H33 83 3.409 0.249 2.337 - 2TET H34 84 3.335 0.090 2.529 - 2TET H35 85 3.205 0.170 2.437 - 2TET H36 86 3.199 0.164 2.615 - 2TET H37 87 3.452 0.673 2.043 - 2TET H38 88 3.689 0.681 2.109 - 3TET C45 89 3.565 0.351 2.434 - 3TET O5 90 3.592 0.413 2.535 - 3TET C46 91 3.654 0.345 2.321 - 3TET C47 92 3.777 0.413 2.328 - 3TET C48 93 3.859 0.416 2.214 - 3TET C49 94 3.828 0.353 2.097 - 3TET C50 95 3.920 0.360 1.987 - 3TET C51 96 3.945 0.246 1.906 - 3TET C52 97 4.025 0.269 1.789 - 3TET C53 98 4.093 0.390 1.766 - 3TET O6 99 4.176 0.415 1.655 - 3TET C54 100 4.217 0.302 1.577 - 3TET C55 101 4.069 0.491 1.850 - 3TET C56 102 3.991 0.477 1.960 - 3TET C57 103 3.902 0.104 1.935 - 3TET C58 104 3.839 0.024 1.839 - 3TET C59 105 3.793 -0.106 1.867 - 3TET C60 106 3.820 -0.160 1.994 - 3TET C61 107 3.888 -0.089 2.094 - 3TET C62 108 3.925 0.047 2.063 - 3TET C63 109 3.916 -0.137 2.234 - 3TET N3 110 3.823 -0.072 2.329 - 3TET C64 111 4.064 -0.106 2.275 - 3TET C65 112 3.696 0.298 2.088 - 3TET C66 113 3.615 0.286 2.200 - 3TET H39 114 3.806 0.468 2.416 - 3TET H40 115 3.952 0.469 2.220 - 3TET H41 116 4.044 0.181 1.728 - 3TET H42 117 4.253 0.222 1.642 - 3TET H43 118 4.297 0.320 1.505 - 3TET H44 119 4.134 0.265 1.514 - 3TET H45 120 4.119 0.582 1.821 - 3TET H46 121 3.981 0.568 2.019 - 3TET H47 122 3.809 0.063 1.742 - 3TET H48 123 3.741 -0.167 1.795 - 3TET H49 124 3.786 -0.260 2.015 - 3TET H50 125 3.982 0.104 2.136 - 3TET H51 126 3.905 -0.244 2.247 - 3TET H52 127 3.871 -0.014 2.398 - 3TET H53 128 4.143 -0.160 2.222 - 3TET H54 129 4.070 -0.140 2.379 - 3TET H55 130 4.096 -0.002 2.271 - 3TET H56 131 3.659 0.260 1.993 - 3TET H57 132 3.527 0.223 2.188 - 4TET C67 133 3.705 -0.127 2.372 - 4TET O7 134 3.657 -0.211 2.298 - 4TET C68 135 3.636 -0.084 2.502 - 4TET C69 136 3.550 -0.175 2.569 - 4TET C70 137 3.480 -0.136 2.686 - 4TET C71 138 3.510 -0.012 2.743 - 4TET C72 139 3.440 0.033 2.863 - 4TET C73 140 3.502 0.093 2.977 - 4TET C74 141 3.427 0.135 3.088 - 4TET C75 142 3.292 0.107 3.099 - 4TET O8 143 3.229 0.139 3.220 - 4TET C76 144 3.136 0.035 3.274 - 4TET C77 145 3.228 0.044 2.989 - 4TET C78 146 3.305 0.010 2.870 - 4TET C79 147 3.643 0.122 2.980 - 4TET C80 148 3.690 0.253 3.011 - 4TET C81 149 3.824 0.283 3.014 - 4TET C82 150 3.920 0.188 2.992 - 4TET C83 151 3.874 0.059 2.958 - 4TET C84 152 3.735 0.022 2.959 - 4TET C85 153 3.979 -0.037 2.916 - 4TET N4 154 3.961 -0.066 2.776 - 4TET C86 155 3.981 -0.159 3.007 - 4TET C87 156 3.600 0.074 2.674 - 4TET C88 157 3.661 0.045 2.552 - 4TET H58 158 3.534 -0.269 2.519 - 4TET H59 159 3.410 -0.202 2.737 - 4TET H60 160 3.474 0.178 3.176 - 4TET H61 161 3.178 -0.066 3.272 - 4TET H62 162 3.037 0.033 3.229 - 4TET H63 163 3.131 0.064 3.380 - 4TET H64 164 3.123 0.023 3.003 - 4TET H65 165 3.250 -0.015 2.779 - 4TET H66 166 3.615 0.330 3.029 - 4TET H67 167 3.851 0.387 3.033 - 4TET H68 168 4.026 0.214 2.994 - 4TET H69 169 3.700 -0.080 2.944 - 4TET H70 170 4.076 0.009 2.935 - 4TET H71 171 3.891 -0.131 2.742 - 4TET H72 172 3.998 -0.121 3.109 - 4TET H73 173 4.063 -0.224 2.975 - 4TET H74 174 3.894 -0.223 3.000 - 4TET H75 175 3.616 0.171 2.717 - 4TET H76 176 3.725 0.122 2.512 - 5CAP C89 177 3.544 1.573 3.045 - 5CAP O9 178 3.598 1.523 2.923 - 5CAP H77 179 3.447 1.528 3.067 - 5CAP H78 180 3.538 1.682 3.048 - 5CAP H79 181 3.611 1.541 3.127 - 6CAP C90 182 4.205 0.310 2.693 - 6CAP C91 183 4.132 0.210 2.610 - 6CAP C92 184 4.237 0.141 2.513 - 6CAP C93 185 4.010 0.282 2.540 - 6CAP O10 186 4.087 0.120 2.711 - 6CAP C94 187 4.006 0.017 2.676 - 6CAP O11 188 3.983 -0.024 2.563 - 6CAP H80 189 4.136 0.358 2.764 - 6CAP H81 190 4.242 0.389 2.627 - 6CAP H82 191 4.290 0.282 2.753 - 6CAP H83 192 4.193 0.054 2.463 - 6CAP H84 193 4.322 0.117 2.578 - 6CAP H85 194 4.275 0.208 2.436 - 6CAP H86 195 3.954 0.327 2.621 - 6CAP H87 196 4.047 0.354 2.465 - 6CAP H88 197 3.946 0.212 2.486 - 4.31978 4.31978 4.31978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160000.0 - 197 - 1TET C1 1 3.478 1.128 2.068 - 1TET O1 2 3.554 1.133 1.972 - 1TET C2 3 3.525 1.181 2.199 - 1TET C3 4 3.441 1.183 2.309 - 1TET C4 5 3.486 1.226 2.438 - 1TET C5 6 3.618 1.270 2.454 - 1TET C6 7 3.658 1.334 2.587 - 1TET C7 8 3.785 1.324 2.645 - 1TET C8 9 3.805 1.398 2.761 - 1TET C9 10 3.713 1.494 2.817 - 1TET O2 11 3.747 1.566 2.930 - 1TET C10 12 3.641 1.634 3.000 - 1TET C11 13 3.594 1.510 2.752 - 1TET C12 14 3.560 1.421 2.643 - 1TET C13 15 3.885 1.225 2.594 - 1TET C14 16 4.020 1.260 2.581 - 1TET C15 17 4.113 1.166 2.539 - 1TET C16 18 4.081 1.033 2.514 - 1TET C17 19 3.942 0.995 2.535 - 1TET C18 20 3.850 1.095 2.568 - 1TET C19 21 3.895 0.850 2.538 - 1TET N1 22 3.782 0.832 2.448 - 1TET C20 23 3.857 0.805 2.681 - 1TET C21 24 3.698 1.272 2.342 - 1TET C22 25 3.654 1.220 2.224 - 1TET H1 26 3.337 1.155 2.301 - 1TET H2 27 3.411 1.229 2.516 - 1TET H3 28 3.902 1.384 2.806 - 1TET H4 29 3.605 1.718 2.939 - 1TET H5 30 3.672 1.669 3.098 - 1TET H6 31 3.556 1.568 3.019 - 1TET H7 32 3.512 1.575 2.782 - 1TET H8 33 3.463 1.427 2.594 - 1TET H9 34 4.057 1.357 2.612 - 1TET H10 35 4.219 1.187 2.528 - 1TET H11 36 4.149 0.956 2.478 - 1TET H12 37 3.745 1.074 2.585 - 1TET H13 38 3.977 0.782 2.511 - 1TET H14 39 3.692 0.816 2.493 - 1TET H15 40 3.830 0.699 2.679 - 1TET H16 41 3.765 0.846 2.723 - 1TET H17 42 3.941 0.820 2.750 - 1TET H18 43 3.797 1.317 2.351 - 1TET H19 44 3.727 1.208 2.144 - 2TET C23 45 3.783 0.790 2.317 - 2TET O3 46 3.892 0.775 2.265 - 2TET C24 47 3.658 0.775 2.239 - 2TET C25 48 3.662 0.688 2.125 - 2TET C26 49 3.536 0.665 2.059 - 2TET C27 50 3.411 0.725 2.097 - 2TET C28 51 3.284 0.692 2.023 - 2TET C29 52 3.164 0.668 2.087 - 2TET C30 53 3.052 0.637 2.005 - 2TET C31 54 3.056 0.630 1.864 - 2TET O4 55 2.948 0.608 1.780 - 2TET C32 56 2.825 0.625 1.839 - 2TET C33 57 3.178 0.655 1.802 - 2TET C34 58 3.291 0.684 1.880 - 2TET C35 59 3.149 0.649 2.236 - 2TET C36 60 3.042 0.721 2.306 - 2TET C37 61 3.017 0.691 2.442 - 2TET C38 62 3.102 0.600 2.512 - 2TET C39 63 3.210 0.532 2.449 - 2TET C40 64 3.230 0.559 2.308 - 2TET C41 65 3.304 0.438 2.515 - 2TET N2 66 3.428 0.415 2.437 - 2TET C42 67 3.232 0.294 2.537 - 2TET C43 68 3.416 0.804 2.212 - 2TET C44 69 3.537 0.833 2.283 - 2TET H20 70 3.747 0.637 2.083 - 2TET H21 71 3.546 0.601 1.971 - 2TET H22 72 2.957 0.617 2.051 - 2TET H23 73 2.813 0.550 1.919 - 2TET H24 74 2.749 0.605 1.762 - 2TET H25 75 2.811 0.728 1.874 - 2TET H26 76 3.191 0.652 1.694 - 2TET H27 77 3.382 0.696 1.821 - 2TET H28 78 2.981 0.794 2.255 - 2TET H29 79 2.932 0.741 2.489 - 2TET H30 80 3.083 0.579 2.616 - 2TET H31 81 3.307 0.511 2.249 - 2TET H32 82 3.322 0.484 2.613 - 2TET H33 83 3.428 0.339 2.369 - 2TET H34 84 3.134 0.305 2.585 - 2TET H35 85 3.294 0.226 2.595 - 2TET H36 86 3.218 0.249 2.438 - 2TET H37 87 3.321 0.845 2.243 - 2TET H38 88 3.528 0.897 2.370 - 3TET C45 89 3.549 0.478 2.451 - 3TET O5 90 3.559 0.558 2.544 - 3TET C46 91 3.662 0.440 2.360 - 3TET C47 92 3.799 0.467 2.386 - 3TET C48 93 3.895 0.461 2.286 - 3TET C49 94 3.864 0.399 2.159 - 3TET C50 95 3.975 0.390 2.058 - 3TET C51 96 3.997 0.275 1.984 - 3TET C52 97 4.102 0.276 1.880 - 3TET C53 98 4.172 0.392 1.852 - 3TET O6 99 4.264 0.408 1.750 - 3TET C54 100 4.287 0.295 1.662 - 3TET C55 101 4.144 0.506 1.929 - 3TET C56 102 4.048 0.507 2.034 - 3TET C57 103 3.940 0.141 1.999 - 3TET C58 104 3.890 0.066 1.891 - 3TET C59 105 3.847 -0.064 1.916 - 3TET C60 106 3.849 -0.123 2.041 - 3TET C61 107 3.889 -0.050 2.151 - 3TET C62 108 3.937 0.083 2.127 - 3TET C63 109 3.867 -0.118 2.285 - 3TET N3 110 3.843 -0.022 2.397 - 3TET C64 111 3.991 -0.205 2.314 - 3TET C65 112 3.734 0.355 2.137 - 3TET C66 113 3.636 0.382 2.237 - 3TET H39 114 3.831 0.509 2.481 - 3TET H40 115 3.998 0.491 2.304 - 3TET H41 116 4.120 0.186 1.822 - 3TET H42 117 4.344 0.224 1.722 - 3TET H43 118 4.344 0.331 1.575 - 3TET H44 119 4.198 0.251 1.618 - 3TET H45 120 4.188 0.601 1.907 - 3TET H46 121 4.018 0.593 2.093 - 3TET H47 122 3.888 0.103 1.789 - 3TET H48 123 3.807 -0.124 1.834 - 3TET H49 124 3.798 -0.217 2.059 - 3TET H50 125 3.968 0.143 2.213 - 3TET H51 126 3.782 -0.185 2.266 - 3TET H52 127 3.930 0.009 2.438 - 3TET H53 128 3.980 -0.264 2.405 - 3TET H54 129 4.080 -0.140 2.314 - 3TET H55 130 4.000 -0.277 2.231 - 3TET H56 131 3.699 0.300 2.049 - 3TET H57 132 3.534 0.357 2.209 - 4TET C67 133 3.729 0.053 2.421 - 4TET O7 134 3.630 0.029 2.354 - 4TET C68 135 3.724 0.147 2.529 - 4TET C69 136 3.597 0.174 2.589 - 4TET C70 137 3.586 0.259 2.700 - 4TET C71 138 3.706 0.322 2.753 - 4TET C72 139 3.698 0.403 2.879 - 4TET C73 140 3.772 0.374 2.998 - 4TET C74 141 3.752 0.455 3.109 - 4TET C75 142 3.672 0.569 3.101 - 4TET O8 143 3.676 0.650 3.214 - 4TET C76 144 3.569 0.741 3.238 - 4TET C77 145 3.596 0.596 2.985 - 4TET C78 146 3.608 0.512 2.876 - 4TET C79 147 3.873 0.272 3.018 - 4TET C80 148 3.992 0.297 3.087 - 4TET C81 149 4.076 0.193 3.118 - 4TET C82 150 4.053 0.064 3.065 - 4TET C83 151 3.936 0.036 2.987 - 4TET C84 152 3.845 0.142 2.968 - 4TET C85 153 3.913 -0.098 2.927 - 4TET N4 154 3.928 -0.086 2.783 - 4TET C86 155 3.767 -0.153 2.962 - 4TET C87 156 3.830 0.292 2.694 - 4TET C88 157 3.839 0.209 2.582 - 4TET H58 158 3.506 0.122 2.561 - 4TET H59 159 3.486 0.274 2.740 - 4TET H60 160 3.808 0.426 3.197 - 4TET H61 161 3.576 0.821 3.164 - 4TET H62 162 3.582 0.778 3.341 - 4TET H63 163 3.472 0.690 3.234 - 4TET H64 164 3.527 0.680 2.979 - 4TET H65 165 3.547 0.530 2.789 - 4TET H66 166 4.020 0.397 3.120 - 4TET H67 167 4.162 0.212 3.180 - 4TET H68 168 4.122 -0.019 3.072 - 4TET H69 169 3.749 0.127 2.919 - 4TET H70 170 3.979 -0.174 2.969 - 4TET H71 171 3.874 -0.015 2.733 - 4TET H72 172 3.685 -0.093 2.922 - 4TET H73 173 3.758 -0.161 3.071 - 4TET H74 174 3.757 -0.254 2.921 - 4TET H75 175 3.919 0.329 2.744 - 4TET H76 176 3.939 0.193 2.542 - 5CAP C89 177 3.313 1.042 1.934 - 5CAP O9 178 3.352 1.088 2.065 - 5CAP H77 179 3.310 1.125 1.863 - 5CAP H78 180 3.211 1.004 1.947 - 5CAP H79 181 3.376 0.963 1.891 - 6CAP C90 182 4.169 -0.359 2.583 - 6CAP C91 183 4.214 -0.311 2.723 - 6CAP C92 184 4.358 -0.262 2.721 - 6CAP C93 185 4.197 -0.428 2.821 - 6CAP O10 186 4.129 -0.206 2.788 - 6CAP C94 187 4.036 -0.129 2.717 - 6CAP O11 188 4.055 -0.083 2.605 - 6CAP H80 189 4.189 -0.288 2.503 - 6CAP H81 190 4.063 -0.383 2.582 - 6CAP H82 191 4.216 -0.455 2.559 - 6CAP H83 192 4.425 -0.316 2.654 - 6CAP H84 193 4.402 -0.250 2.820 - 6CAP H85 194 4.357 -0.159 2.684 - 6CAP H86 195 4.092 -0.452 2.838 - 6CAP H87 196 4.253 -0.516 2.787 - 6CAP H88 197 4.236 -0.401 2.919 - 4.33084 4.33084 4.33084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168000.0 - 197 - 1TET C1 1 3.553 1.208 2.123 - 1TET O1 2 3.646 1.235 2.044 - 1TET C2 3 3.579 1.219 2.267 - 1TET C3 4 3.480 1.195 2.358 - 1TET C4 5 3.497 1.208 2.496 - 1TET C5 6 3.616 1.252 2.546 - 1TET C6 7 3.638 1.280 2.691 - 1TET C7 8 3.753 1.243 2.768 - 1TET C8 9 3.759 1.271 2.902 - 1TET C9 10 3.653 1.335 2.959 - 1TET O2 11 3.666 1.348 3.096 - 1TET C10 12 3.542 1.364 3.176 - 1TET C11 13 3.546 1.388 2.886 - 1TET C12 14 3.540 1.359 2.753 - 1TET C13 15 3.861 1.154 2.719 - 1TET C14 16 3.995 1.195 2.735 - 1TET C15 17 4.098 1.112 2.689 - 1TET C16 18 4.069 0.995 2.616 - 1TET C17 19 3.936 0.946 2.607 - 1TET C18 20 3.837 1.028 2.664 - 1TET C19 21 3.898 0.815 2.548 - 1TET N1 22 3.785 0.835 2.451 - 1TET C20 23 3.854 0.719 2.666 - 1TET C21 24 3.723 1.265 2.452 - 1TET C22 25 3.706 1.251 2.311 - 1TET H1 26 3.378 1.185 2.322 - 1TET H2 27 3.414 1.193 2.566 - 1TET H3 28 3.838 1.238 2.968 - 1TET H4 29 3.502 1.466 3.178 - 1TET H5 30 3.555 1.328 3.278 - 1TET H6 31 3.459 1.305 3.137 - 1TET H7 32 3.472 1.453 2.935 - 1TET H8 33 3.460 1.402 2.691 - 1TET H9 34 4.019 1.296 2.768 - 1TET H10 35 4.198 1.154 2.691 - 1TET H11 36 4.147 0.939 2.565 - 1TET H12 37 3.733 0.997 2.661 - 1TET H13 38 3.988 0.777 2.499 - 1TET H14 39 3.692 0.865 2.481 - 1TET H15 40 3.768 0.756 2.723 - 1TET H16 41 3.937 0.703 2.735 - 1TET H17 42 3.828 0.623 2.625 - 1TET H18 43 3.819 1.306 2.481 - 1TET H19 44 3.789 1.251 2.241 - 2TET C23 45 3.793 0.796 2.321 - 2TET O3 46 3.899 0.768 2.275 - 2TET C24 47 3.673 0.781 2.239 - 2TET C25 48 3.671 0.719 2.112 - 2TET C26 49 3.554 0.702 2.047 - 2TET C27 50 3.430 0.743 2.096 - 2TET C28 51 3.305 0.739 2.010 - 2TET C29 52 3.173 0.715 2.052 - 2TET C30 53 3.061 0.733 1.963 - 2TET C31 54 3.081 0.762 1.833 - 2TET O4 55 2.976 0.762 1.752 - 2TET C32 56 2.947 0.883 1.676 - 2TET C33 57 3.212 0.784 1.784 - 2TET C34 58 3.325 0.768 1.876 - 2TET C35 59 3.142 0.669 2.190 - 2TET C36 60 3.031 0.725 2.257 - 2TET C37 61 2.983 0.659 2.370 - 2TET C38 62 3.055 0.559 2.437 - 2TET C39 63 3.176 0.516 2.381 - 2TET C40 64 3.216 0.565 2.256 - 2TET C41 65 3.251 0.398 2.442 - 2TET N2 66 3.370 0.372 2.371 - 2TET C42 67 3.177 0.268 2.443 - 2TET C43 68 3.435 0.813 2.222 - 2TET C44 69 3.554 0.831 2.290 - 2TET H20 70 3.764 0.684 2.066 - 2TET H21 71 3.559 0.654 1.949 - 2TET H22 72 2.960 0.717 2.000 - 2TET H23 73 2.940 0.963 1.752 - 2TET H24 74 2.851 0.882 1.625 - 2TET H25 75 3.032 0.908 1.612 - 2TET H26 76 3.228 0.795 1.678 - 2TET H27 77 3.419 0.787 1.823 - 2TET H28 78 2.972 0.806 2.215 - 2TET H29 79 2.887 0.691 2.412 - 2TET H30 80 3.027 0.512 2.531 - 2TET H31 81 3.300 0.523 2.202 - 2TET H32 82 3.273 0.420 2.547 - 2TET H33 83 3.377 0.292 2.307 - 2TET H34 84 3.244 0.199 2.495 - 2TET H35 85 3.166 0.226 2.343 - 2TET H36 86 3.084 0.276 2.499 - 2TET H37 87 3.345 0.853 2.267 - 2TET H38 88 3.548 0.882 2.385 - 3TET C45 89 3.495 0.429 2.392 - 3TET O5 90 3.503 0.525 2.462 - 3TET C46 91 3.610 0.387 2.317 - 3TET C47 92 3.740 0.426 2.352 - 3TET C48 93 3.848 0.382 2.272 - 3TET C49 94 3.826 0.303 2.157 - 3TET C50 95 3.931 0.280 2.058 - 3TET C51 96 3.966 0.155 1.991 - 3TET C52 97 4.070 0.157 1.895 - 3TET C53 98 4.133 0.279 1.855 - 3TET O6 99 4.220 0.282 1.753 - 3TET C54 100 4.179 0.202 1.637 - 3TET C55 101 4.095 0.389 1.931 - 3TET C56 102 3.999 0.394 2.028 - 3TET C57 103 3.897 0.026 2.014 - 3TET C58 104 3.861 -0.059 1.912 - 3TET C59 105 3.799 -0.176 1.944 - 3TET C60 106 3.788 -0.217 2.074 - 3TET C61 107 3.833 -0.145 2.178 - 3TET C62 108 3.886 -0.015 2.149 - 3TET C63 109 3.839 -0.203 2.320 - 3TET N3 110 3.823 -0.098 2.419 - 3TET C64 111 3.984 -0.268 2.336 - 3TET C65 112 3.691 0.263 2.132 - 3TET C66 113 3.589 0.300 2.216 - 3TET H39 114 3.763 0.488 2.439 - 3TET H40 115 3.947 0.419 2.296 - 3TET H41 116 4.090 0.073 1.830 - 3TET H42 117 4.208 0.099 1.660 - 3TET H43 118 4.238 0.224 1.548 - 3TET H44 119 4.071 0.202 1.615 - 3TET H45 120 4.143 0.482 1.900 - 3TET H46 121 3.965 0.482 2.080 - 3TET H47 122 3.881 -0.037 1.808 - 3TET H48 123 3.757 -0.245 1.873 - 3TET H49 124 3.734 -0.308 2.099 - 3TET H50 125 3.927 0.048 2.227 - 3TET H51 126 3.764 -0.282 2.325 - 3TET H52 127 3.903 -0.070 2.476 - 3TET H53 128 3.992 -0.317 2.432 - 3TET H54 129 4.060 -0.189 2.325 - 3TET H55 130 4.010 -0.342 2.260 - 3TET H56 131 3.677 0.195 2.048 - 3TET H57 132 3.490 0.260 2.196 - 4TET C67 133 3.709 -0.020 2.431 - 4TET O7 134 3.603 -0.060 2.377 - 4TET C68 135 3.701 0.098 2.520 - 4TET C69 136 3.580 0.156 2.566 - 4TET C70 137 3.578 0.260 2.653 - 4TET C71 138 3.694 0.316 2.709 - 4TET C72 139 3.688 0.420 2.818 - 4TET C73 140 3.771 0.430 2.927 - 4TET C74 141 3.753 0.542 3.009 - 4TET C75 142 3.658 0.638 2.995 - 4TET O8 143 3.665 0.740 3.084 - 4TET C76 144 3.639 0.870 3.033 - 4TET C77 145 3.568 0.622 2.892 - 4TET C78 146 3.573 0.516 2.801 - 4TET C79 147 3.878 0.334 2.955 - 4TET C80 148 4.008 0.376 2.983 - 4TET C81 149 4.111 0.284 3.009 - 4TET C82 150 4.080 0.144 3.002 - 4TET C83 151 3.952 0.098 2.968 - 4TET C84 152 3.852 0.195 2.945 - 4TET C85 153 3.931 -0.044 2.945 - 4TET N4 154 3.928 -0.067 2.804 - 4TET C86 155 3.812 -0.097 3.021 - 4TET C87 156 3.814 0.273 2.653 - 4TET C88 157 3.827 0.163 2.562 - 4TET H58 158 3.488 0.118 2.521 - 4TET H59 159 3.481 0.295 2.686 - 4TET H60 160 3.826 0.563 3.087 - 4TET H61 161 3.696 0.941 3.094 - 4TET H62 162 3.535 0.901 3.044 - 4TET H63 163 3.663 0.882 2.927 - 4TET H64 164 3.488 0.695 2.890 - 4TET H65 165 3.505 0.508 2.718 - 4TET H66 166 4.018 0.482 2.995 - 4TET H67 167 4.210 0.307 3.045 - 4TET H68 168 4.159 0.070 3.013 - 4TET H69 169 3.753 0.163 2.915 - 4TET H70 170 4.013 -0.103 2.987 - 4TET H71 171 3.857 -0.013 2.754 - 4TET H72 172 3.794 -0.052 3.119 - 4TET H73 173 3.827 -0.203 3.039 - 4TET H74 174 3.718 -0.081 2.966 - 4TET H75 175 3.910 0.315 2.683 - 4TET H76 176 3.923 0.126 2.527 - 5CAP C89 177 3.419 1.078 1.984 - 5CAP O9 178 3.424 1.183 2.081 - 5CAP H77 179 3.316 1.040 1.993 - 5CAP H78 180 3.490 0.997 2.007 - 5CAP H79 181 3.440 1.114 1.884 - 6CAP C90 182 4.306 -0.238 2.643 - 6CAP C91 183 4.284 -0.123 2.745 - 6CAP C92 184 4.329 0.010 2.685 - 6CAP C93 185 4.376 -0.156 2.864 - 6CAP O10 186 4.159 -0.112 2.806 - 6CAP C94 187 4.044 -0.084 2.738 - 6CAP O11 188 4.036 -0.087 2.615 - 6CAP H80 189 4.257 -0.221 2.547 - 6CAP H81 190 4.265 -0.332 2.681 - 6CAP H82 191 4.412 -0.255 2.622 - 6CAP H83 192 4.316 0.086 2.763 - 6CAP H84 193 4.272 0.020 2.592 - 6CAP H85 194 4.436 0.007 2.663 - 6CAP H86 195 4.359 -0.260 2.895 - 6CAP H87 196 4.481 -0.141 2.837 - 6CAP H88 197 4.353 -0.088 2.947 - 4.31356 4.31356 4.31356 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170000.0 - 197 - 1TET C1 1 3.524 1.107 2.039 - 1TET O1 2 3.617 1.105 1.964 - 1TET C2 3 3.544 1.164 2.176 - 1TET C3 4 3.438 1.148 2.267 - 1TET C4 5 3.446 1.201 2.396 - 1TET C5 6 3.571 1.254 2.443 - 1TET C6 7 3.574 1.323 2.576 - 1TET C7 8 3.690 1.323 2.661 - 1TET C8 9 3.691 1.399 2.784 - 1TET C9 10 3.582 1.477 2.822 - 1TET O2 11 3.568 1.550 2.937 - 1TET C10 12 3.682 1.563 3.022 - 1TET C11 13 3.474 1.476 2.737 - 1TET C12 14 3.465 1.391 2.624 - 1TET C13 15 3.806 1.225 2.638 - 1TET C14 16 3.941 1.268 2.638 - 1TET C15 17 4.049 1.172 2.620 - 1TET C16 18 4.022 1.035 2.592 - 1TET C17 19 3.887 0.997 2.584 - 1TET C18 20 3.787 1.087 2.606 - 1TET C19 21 3.861 0.852 2.555 - 1TET N1 22 3.756 0.818 2.466 - 1TET C20 23 3.821 0.784 2.685 - 1TET C21 24 3.674 1.264 2.356 - 1TET C22 25 3.663 1.221 2.223 - 1TET H1 26 3.345 1.099 2.239 - 1TET H2 27 3.364 1.176 2.463 - 1TET H3 28 3.776 1.388 2.851 - 1TET H4 29 3.715 1.467 3.060 - 1TET H5 30 3.673 1.633 3.106 - 1TET H6 31 3.758 1.607 2.957 - 1TET H7 32 3.386 1.535 2.759 - 1TET H8 33 3.380 1.376 2.558 - 1TET H9 34 3.965 1.372 2.657 - 1TET H10 35 4.149 1.215 2.627 - 1TET H11 36 4.104 0.970 2.565 - 1TET H12 37 3.684 1.054 2.601 - 1TET H13 38 3.952 0.808 2.513 - 1TET H14 39 3.671 0.786 2.511 - 1TET H15 40 3.813 0.676 2.668 - 1TET H16 41 3.729 0.826 2.726 - 1TET H17 42 3.893 0.806 2.764 - 1TET H18 43 3.767 1.312 2.385 - 1TET H19 44 3.741 1.239 2.149 - 2TET C23 45 3.771 0.807 2.328 - 2TET O3 46 3.889 0.815 2.288 - 2TET C24 47 3.655 0.774 2.245 - 2TET C25 48 3.673 0.698 2.128 - 2TET C26 49 3.566 0.664 2.040 - 2TET C27 50 3.434 0.699 2.069 - 2TET C28 51 3.319 0.663 1.980 - 2TET C29 52 3.189 0.618 2.025 - 2TET C30 53 3.091 0.583 1.934 - 2TET C31 54 3.118 0.587 1.800 - 2TET O4 55 3.022 0.578 1.709 - 2TET C32 56 2.939 0.462 1.701 - 2TET C33 57 3.245 0.631 1.757 - 2TET C34 58 3.340 0.669 1.846 - 2TET C35 59 3.153 0.603 2.165 - 2TET C36 60 3.042 0.664 2.216 - 2TET C37 61 3.006 0.665 2.349 - 2TET C38 62 3.076 0.585 2.444 - 2TET C39 63 3.193 0.519 2.399 - 2TET C40 64 3.222 0.523 2.260 - 2TET C41 65 3.282 0.451 2.503 - 2TET N2 66 3.409 0.411 2.441 - 2TET C42 67 3.221 0.323 2.564 - 2TET C43 68 3.416 0.773 2.187 - 2TET C44 69 3.519 0.809 2.278 - 2TET H20 70 3.774 0.662 2.110 - 2TET H21 71 3.588 0.604 1.954 - 2TET H22 72 2.994 0.551 1.971 - 2TET H23 73 2.878 0.448 1.791 - 2TET H24 74 2.997 0.372 1.677 - 2TET H25 75 2.876 0.482 1.614 - 2TET H26 76 3.267 0.630 1.651 - 2TET H27 77 3.436 0.705 1.810 - 2TET H28 78 2.981 0.727 2.151 - 2TET H29 79 2.933 0.731 2.395 - 2TET H30 80 3.054 0.603 2.548 - 2TET H31 81 3.315 0.479 2.227 - 2TET H32 82 3.305 0.521 2.586 - 2TET H33 83 3.415 0.325 2.387 - 2TET H34 84 3.216 0.245 2.487 - 2TET H35 85 3.120 0.341 2.603 - 2TET H36 86 3.284 0.283 2.645 - 2TET H37 87 3.317 0.805 2.218 - 2TET H38 88 3.486 0.859 2.368 - 3TET C45 89 3.529 0.476 2.465 - 3TET O5 90 3.530 0.562 2.556 - 3TET C46 91 3.643 0.442 2.387 - 3TET C47 92 3.774 0.466 2.429 - 3TET C48 93 3.887 0.445 2.348 - 3TET C49 94 3.871 0.394 2.219 - 3TET C50 95 3.988 0.377 2.132 - 3TET C51 96 3.998 0.281 2.030 - 3TET C52 97 4.095 0.287 1.933 - 3TET C53 98 4.196 0.383 1.939 - 3TET O6 99 4.283 0.392 1.834 - 3TET C54 100 4.418 0.428 1.856 - 3TET C55 101 4.196 0.477 2.041 - 3TET C56 102 4.094 0.472 2.136 - 3TET C57 103 3.901 0.165 2.021 - 3TET C58 104 3.857 0.114 1.898 - 3TET C59 105 3.774 0.005 1.898 - 3TET C60 106 3.729 -0.050 2.020 - 3TET C61 107 3.764 -0.007 2.144 - 3TET C62 108 3.858 0.097 2.139 - 3TET C63 109 3.702 -0.069 2.269 - 3TET N3 110 3.733 0.017 2.384 - 3TET C64 111 3.762 -0.206 2.309 - 3TET C65 112 3.737 0.373 2.177 - 3TET C66 113 3.624 0.396 2.257 - 3TET H39 114 3.792 0.513 2.525 - 3TET H40 115 3.986 0.460 2.389 - 3TET H41 116 4.100 0.220 1.849 - 3TET H42 117 4.426 0.526 1.905 - 3TET H43 118 4.473 0.431 1.761 - 3TET H44 119 4.467 0.354 1.920 - 3TET H45 120 4.274 0.553 2.038 - 3TET H46 121 4.088 0.548 2.214 - 3TET H47 122 3.891 0.135 1.797 - 3TET H48 123 3.740 -0.038 1.805 - 3TET H49 124 3.651 -0.125 2.015 - 3TET H50 125 3.895 0.131 2.235 - 3TET H51 126 3.593 -0.083 2.256 - 3TET H52 127 3.808 -0.016 2.446 - 3TET H53 128 3.710 -0.254 2.392 - 3TET H54 129 3.866 -0.186 2.339 - 3TET H55 130 3.756 -0.279 2.228 - 3TET H56 131 3.723 0.349 2.072 - 3TET H57 132 3.529 0.373 2.211 - 4TET C67 133 3.640 0.097 2.448 - 4TET O7 134 3.516 0.093 2.420 - 4TET C68 135 3.680 0.169 2.567 - 4TET C69 136 3.590 0.218 2.666 - 4TET C70 137 3.624 0.301 2.765 - 4TET C71 138 3.760 0.326 2.784 - 4TET C72 139 3.802 0.412 2.902 - 4TET C73 140 3.901 0.380 2.998 - 4TET C74 141 3.939 0.474 3.097 - 4TET C75 142 3.875 0.604 3.100 - 4TET O8 143 3.906 0.697 3.192 - 4TET C76 144 3.885 0.653 3.327 - 4TET C77 145 3.778 0.633 3.008 - 4TET C78 146 3.741 0.536 2.915 - 4TET C79 147 3.966 0.245 3.004 - 4TET C80 148 4.107 0.236 3.023 - 4TET C81 149 4.170 0.118 3.027 - 4TET C82 150 4.100 0.004 3.000 - 4TET C83 151 3.962 0.009 2.976 - 4TET C84 152 3.895 0.132 2.979 - 4TET C85 153 3.897 -0.126 2.948 - 4TET N4 154 3.834 -0.118 2.820 - 4TET C86 155 3.775 -0.158 3.045 - 4TET C87 156 3.856 0.275 2.696 - 4TET C88 157 3.812 0.193 2.593 - 4TET H58 158 3.483 0.204 2.651 - 4TET H59 159 3.550 0.340 2.833 - 4TET H60 160 4.017 0.453 3.170 - 4TET H61 161 3.960 0.576 3.350 - 4TET H62 162 3.790 0.599 3.334 - 4TET H63 163 3.879 0.740 3.394 - 4TET H64 164 3.729 0.730 3.003 - 4TET H65 165 3.666 0.569 2.843 - 4TET H66 166 4.170 0.324 3.033 - 4TET H67 167 4.278 0.113 3.039 - 4TET H68 168 4.150 -0.093 2.998 - 4TET H69 169 3.788 0.144 2.966 - 4TET H70 170 3.967 -0.210 2.953 - 4TET H71 171 3.762 -0.047 2.803 - 4TET H72 172 3.703 -0.231 3.007 - 4TET H73 173 3.724 -0.063 3.062 - 4TET H74 174 3.809 -0.189 3.145 - 4TET H75 175 3.963 0.280 2.712 - 4TET H76 176 3.890 0.152 2.528 - 5CAP C89 177 3.378 1.006 1.882 - 5CAP O9 178 3.405 1.051 2.009 - 5CAP H77 179 3.371 1.086 1.806 - 5CAP H78 180 3.290 0.942 1.877 - 5CAP H79 181 3.462 0.944 1.850 - 6CAP C90 182 4.092 -0.235 2.483 - 6CAP C91 183 4.122 -0.225 2.630 - 6CAP C92 184 4.199 -0.093 2.648 - 6CAP C93 185 4.210 -0.343 2.671 - 6CAP O10 186 4.006 -0.230 2.717 - 6CAP C94 187 3.910 -0.140 2.709 - 6CAP O11 188 3.862 -0.090 2.607 - 6CAP H80 189 4.039 -0.147 2.443 - 6CAP H81 190 4.033 -0.324 2.462 - 6CAP H82 191 4.184 -0.239 2.424 - 6CAP H83 192 4.215 -0.076 2.755 - 6CAP H84 193 4.135 -0.013 2.608 - 6CAP H85 194 4.292 -0.098 2.593 - 6CAP H86 195 4.286 -0.357 2.593 - 6CAP H87 196 4.262 -0.331 2.767 - 6CAP H88 197 4.148 -0.433 2.671 - 4.32642 4.32642 4.32642 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172000.0 - 197 - 1TET C1 1 3.593 1.105 2.042 - 1TET O1 2 3.475 1.079 2.013 - 1TET C2 3 3.620 1.151 2.183 - 1TET C3 4 3.520 1.148 2.280 - 1TET C4 5 3.548 1.199 2.409 - 1TET C5 6 3.678 1.244 2.448 - 1TET C6 7 3.707 1.303 2.582 - 1TET C7 8 3.824 1.273 2.662 - 1TET C8 9 3.844 1.333 2.787 - 1TET C9 10 3.752 1.424 2.842 - 1TET O2 11 3.769 1.483 2.961 - 1TET C10 12 3.661 1.465 3.053 - 1TET C11 13 3.637 1.448 2.765 - 1TET C12 14 3.614 1.393 2.638 - 1TET C13 15 3.920 1.165 2.627 - 1TET C14 16 4.059 1.182 2.637 - 1TET C15 17 4.154 1.077 2.620 - 1TET C16 18 4.104 0.948 2.600 - 1TET C17 19 3.962 0.927 2.588 - 1TET C18 20 3.868 1.037 2.604 - 1TET C19 21 3.911 0.789 2.568 - 1TET N1 22 3.782 0.791 2.488 - 1TET C20 23 3.883 0.725 2.707 - 1TET C21 24 3.775 1.239 2.347 - 1TET C22 25 3.749 1.194 2.220 - 1TET H1 26 3.422 1.114 2.250 - 1TET H2 27 3.467 1.197 2.482 - 1TET H3 28 3.923 1.298 2.853 - 1TET H4 29 3.600 1.381 3.019 - 1TET H5 30 3.597 1.555 3.055 - 1TET H6 31 3.695 1.447 3.154 - 1TET H7 32 3.562 1.521 2.789 - 1TET H8 33 3.516 1.409 2.595 - 1TET H9 34 4.107 1.279 2.650 - 1TET H10 35 4.260 1.101 2.623 - 1TET H11 36 4.173 0.865 2.590 - 1TET H12 37 3.761 1.018 2.596 - 1TET H13 38 3.985 0.732 2.514 - 1TET H14 39 3.696 0.759 2.528 - 1TET H15 40 3.821 0.790 2.769 - 1TET H16 41 3.979 0.705 2.755 - 1TET H17 42 3.832 0.631 2.684 - 1TET H18 43 3.877 1.268 2.368 - 1TET H19 44 3.827 1.192 2.145 - 2TET C23 45 3.778 0.796 2.353 - 2TET O3 46 3.884 0.804 2.286 - 2TET C24 47 3.648 0.774 2.278 - 2TET C25 48 3.533 0.833 2.330 - 2TET C26 49 3.410 0.816 2.262 - 2TET C27 50 3.411 0.750 2.139 - 2TET C28 51 3.288 0.733 2.057 - 2TET C29 52 3.173 0.680 2.112 - 2TET C30 53 3.058 0.653 2.027 - 2TET C31 54 3.070 0.689 1.891 - 2TET O4 55 2.962 0.659 1.807 - 2TET C32 56 2.943 0.764 1.705 - 2TET C33 57 3.185 0.740 1.836 - 2TET C34 58 3.296 0.761 1.921 - 2TET C35 59 3.157 0.633 2.253 - 2TET C36 60 3.058 0.701 2.325 - 2TET C37 61 3.041 0.672 2.459 - 2TET C38 62 3.117 0.569 2.525 - 2TET C39 63 3.212 0.503 2.451 - 2TET C40 64 3.236 0.530 2.311 - 2TET C41 65 3.304 0.402 2.509 - 2TET N2 66 3.428 0.384 2.439 - 2TET C42 67 3.225 0.271 2.518 - 2TET C43 68 3.526 0.702 2.077 - 2TET C44 69 3.646 0.708 2.156 - 2TET H20 70 3.527 0.888 2.424 - 2TET H21 71 3.316 0.861 2.295 - 2TET H22 72 2.969 0.601 2.058 - 2TET H23 73 3.012 0.741 1.622 - 2TET H24 74 2.955 0.865 1.744 - 2TET H25 75 2.843 0.757 1.663 - 2TET H26 76 3.187 0.772 1.732 - 2TET H27 77 3.379 0.813 1.876 - 2TET H28 78 2.990 0.767 2.269 - 2TET H29 79 2.961 0.710 2.522 - 2TET H30 80 3.106 0.554 2.632 - 2TET H31 81 3.310 0.479 2.250 - 2TET H32 82 3.320 0.440 2.610 - 2TET H33 83 3.426 0.312 2.367 - 2TET H34 84 3.121 0.280 2.549 - 2TET H35 85 3.282 0.210 2.588 - 2TET H36 86 3.224 0.218 2.422 - 2TET H37 87 3.532 0.651 1.982 - 2TET H38 88 3.740 0.664 2.125 - 3TET C45 89 3.539 0.465 2.444 - 3TET O5 90 3.544 0.560 2.520 - 3TET C46 91 3.651 0.429 2.351 - 3TET C47 92 3.781 0.471 2.381 - 3TET C48 93 3.889 0.452 2.295 - 3TET C49 94 3.869 0.383 2.176 - 3TET C50 95 3.974 0.385 2.072 - 3TET C51 96 3.996 0.273 1.989 - 3TET C52 97 4.094 0.276 1.885 - 3TET C53 98 4.178 0.395 1.872 - 3TET O6 99 4.281 0.411 1.790 - 3TET C54 100 4.309 0.312 1.692 - 3TET C55 101 4.135 0.512 1.939 - 3TET C56 102 4.047 0.502 2.042 - 3TET C57 103 3.927 0.145 2.001 - 3TET C58 104 3.873 0.085 1.888 - 3TET C59 105 3.816 -0.040 1.894 - 3TET C60 106 3.806 -0.109 2.011 - 3TET C61 107 3.862 -0.053 2.132 - 3TET C62 108 3.925 0.070 2.121 - 3TET C63 109 3.845 -0.128 2.260 - 3TET N3 110 3.793 -0.040 2.363 - 3TET C64 111 3.990 -0.183 2.304 - 3TET C65 112 3.741 0.337 2.142 - 3TET C66 113 3.632 0.356 2.230 - 3TET H39 114 3.801 0.528 2.472 - 3TET H40 115 3.987 0.492 2.324 - 3TET H41 116 4.117 0.182 1.835 - 3TET H42 117 4.230 0.294 1.620 - 3TET H43 118 4.345 0.216 1.731 - 3TET H44 119 4.391 0.353 1.633 - 3TET H45 120 4.184 0.606 1.915 - 3TET H46 121 4.013 0.591 2.095 - 3TET H47 122 3.871 0.139 1.794 - 3TET H48 123 3.772 -0.081 1.805 - 3TET H49 124 3.751 -0.202 2.000 - 3TET H50 125 3.969 0.114 2.210 - 3TET H51 126 3.780 -0.216 2.247 - 3TET H52 127 3.841 0.050 2.369 - 3TET H53 128 3.974 -0.245 2.392 - 3TET H54 129 4.061 -0.103 2.327 - 3TET H55 130 4.032 -0.234 2.215 - 3TET H56 131 3.717 0.294 2.045 - 3TET H57 132 3.536 0.319 2.196 - 4TET C67 133 3.720 -0.079 2.474 - 4TET O7 134 3.662 -0.187 2.468 - 4TET C68 135 3.675 0.020 2.578 - 4TET C69 136 3.574 -0.016 2.673 - 4TET C70 137 3.527 0.078 2.770 - 4TET C71 138 3.576 0.213 2.769 - 4TET C72 139 3.524 0.310 2.864 - 4TET C73 140 3.607 0.395 2.934 - 4TET C74 141 3.552 0.485 3.022 - 4TET C75 142 3.412 0.489 3.051 - 4TET O8 143 3.369 0.576 3.146 - 4TET C76 144 3.237 0.564 3.200 - 4TET C77 145 3.327 0.410 2.974 - 4TET C78 146 3.386 0.322 2.879 - 4TET C79 147 3.757 0.383 2.938 - 4TET C80 148 3.841 0.495 2.942 - 4TET C81 149 3.978 0.481 2.953 - 4TET C82 150 4.037 0.354 2.952 - 4TET C83 151 3.955 0.238 2.955 - 4TET C84 152 3.818 0.254 2.952 - 4TET C85 153 4.005 0.097 2.944 - 4TET N4 154 3.966 0.035 2.817 - 4TET C86 155 3.968 0.005 3.054 - 4TET C87 156 3.673 0.248 2.673 - 4TET C88 157 3.722 0.152 2.577 - 4TET H58 158 3.534 -0.117 2.672 - 4TET H59 159 3.450 0.058 2.845 - 4TET H60 160 3.608 0.550 3.088 - 4TET H61 161 3.207 0.459 3.203 - 4TET H62 162 3.168 0.615 3.131 - 4TET H63 163 3.237 0.606 3.301 - 4TET H64 164 3.218 0.418 2.979 - 4TET H65 165 3.319 0.267 2.814 - 4TET H66 166 3.798 0.595 2.942 - 4TET H67 167 4.038 0.571 2.963 - 4TET H68 168 4.143 0.336 2.960 - 4TET H69 169 3.752 0.169 2.966 - 4TET H70 170 4.114 0.107 2.939 - 4TET H71 171 3.869 0.044 2.790 - 4TET H72 172 4.016 -0.092 3.044 - 4TET H73 173 3.859 -0.013 3.051 - 4TET H74 174 3.988 0.065 3.143 - 4TET H75 175 3.703 0.351 2.660 - 4TET H76 176 3.784 0.192 2.497 - 5CAP C89 177 3.671 1.023 1.840 - 5CAP O9 178 3.704 1.094 1.957 - 5CAP H77 179 3.595 1.072 1.778 - 5CAP H78 180 3.633 0.926 1.873 - 5CAP H79 181 3.762 1.010 1.781 - 6CAP C90 182 4.169 -0.322 2.730 - 6CAP C91 183 4.243 -0.193 2.721 - 6CAP C92 184 4.270 -0.145 2.575 - 6CAP C93 185 4.375 -0.202 2.802 - 6CAP O10 186 4.168 -0.097 2.795 - 6CAP C94 187 4.040 -0.063 2.753 - 6CAP O11 188 3.975 -0.113 2.662 - 6CAP H80 189 4.092 -0.332 2.653 - 6CAP H81 190 4.117 -0.331 2.826 - 6CAP H82 191 4.237 -0.405 2.712 - 6CAP H83 192 4.352 -0.202 2.531 - 6CAP H84 193 4.290 -0.038 2.578 - 6CAP H85 194 4.179 -0.157 2.516 - 6CAP H86 195 4.413 -0.100 2.810 - 6CAP H87 196 4.356 -0.252 2.898 - 6CAP H88 197 4.454 -0.260 2.754 - 4.33109 4.33109 4.33109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176000.0 - 197 - 1TET C1 1 3.570 1.081 2.072 - 1TET O1 2 3.449 1.063 2.044 - 1TET C2 3 3.605 1.127 2.204 - 1TET C3 4 3.508 1.165 2.294 - 1TET C4 5 3.532 1.204 2.423 - 1TET C5 6 3.665 1.219 2.469 - 1TET C6 7 3.680 1.274 2.606 - 1TET C7 8 3.782 1.235 2.695 - 1TET C8 9 3.807 1.308 2.809 - 1TET C9 10 3.743 1.428 2.831 - 1TET O2 11 3.789 1.497 2.938 - 1TET C10 12 3.748 1.634 2.946 - 1TET C11 13 3.643 1.471 2.740 - 1TET C12 14 3.614 1.397 2.620 - 1TET C13 15 3.875 1.118 2.672 - 1TET C14 16 4.014 1.128 2.666 - 1TET C15 17 4.087 1.013 2.635 - 1TET C16 18 4.019 0.893 2.620 - 1TET C17 19 3.882 0.880 2.630 - 1TET C18 20 3.807 0.991 2.662 - 1TET C19 21 3.813 0.748 2.614 - 1TET N1 22 3.705 0.750 2.516 - 1TET C20 23 3.768 0.695 2.741 - 1TET C21 24 3.771 1.173 2.374 - 1TET C22 25 3.741 1.123 2.251 - 1TET H1 26 3.404 1.174 2.263 - 1TET H2 27 3.444 1.242 2.473 - 1TET H3 28 3.883 1.283 2.883 - 1TET H4 29 3.759 1.683 2.849 - 1TET H5 30 3.811 1.681 3.022 - 1TET H6 31 3.640 1.638 2.967 - 1TET H7 32 3.602 1.570 2.752 - 1TET H8 33 3.539 1.441 2.557 - 1TET H9 34 4.060 1.227 2.672 - 1TET H10 35 4.195 1.018 2.636 - 1TET H11 36 4.079 0.802 2.610 - 1TET H12 37 3.700 0.983 2.668 - 1TET H13 38 3.890 0.679 2.578 - 1TET H14 39 3.608 0.749 2.548 - 1TET H15 40 3.854 0.659 2.798 - 1TET H16 41 3.709 0.604 2.727 - 1TET H17 42 3.711 0.768 2.799 - 1TET H18 43 3.875 1.182 2.402 - 1TET H19 44 3.822 1.094 2.185 - 2TET C23 45 3.722 0.754 2.380 - 2TET O3 46 3.829 0.736 2.341 - 2TET C24 47 3.604 0.754 2.293 - 2TET C25 48 3.484 0.814 2.333 - 2TET C26 49 3.370 0.807 2.250 - 2TET C27 50 3.372 0.746 2.125 - 2TET C28 51 3.257 0.745 2.038 - 2TET C29 52 3.125 0.702 2.077 - 2TET C30 53 3.018 0.700 1.981 - 2TET C31 54 3.039 0.735 1.850 - 2TET O4 55 2.935 0.727 1.761 - 2TET C32 56 2.960 0.708 1.620 - 2TET C33 57 3.171 0.780 1.811 - 2TET C34 58 3.274 0.784 1.905 - 2TET C35 59 3.100 0.644 2.205 - 2TET C36 60 2.990 0.685 2.279 - 2TET C37 61 2.953 0.633 2.411 - 2TET C38 62 3.038 0.537 2.458 - 2TET C39 63 3.156 0.498 2.390 - 2TET C40 64 3.183 0.552 2.264 - 2TET C41 65 3.245 0.392 2.461 - 2TET N2 66 3.366 0.372 2.382 - 2TET C42 67 3.179 0.255 2.473 - 2TET C43 68 3.487 0.688 2.087 - 2TET C44 69 3.608 0.697 2.164 - 2TET H20 70 3.491 0.887 2.413 - 2TET H21 71 3.279 0.857 2.282 - 2TET H22 72 2.915 0.678 2.004 - 2TET H23 73 2.981 0.808 1.580 - 2TET H24 74 2.868 0.666 1.579 - 2TET H25 75 3.047 0.649 1.591 - 2TET H26 76 3.198 0.814 1.711 - 2TET H27 77 3.370 0.828 1.880 - 2TET H28 78 2.942 0.770 2.232 - 2TET H29 79 2.864 0.667 2.463 - 2TET H30 80 3.007 0.497 2.554 - 2TET H31 81 3.270 0.516 2.212 - 2TET H32 82 3.269 0.426 2.562 - 2TET H33 83 3.357 0.335 2.287 - 2TET H34 84 3.075 0.271 2.503 - 2TET H35 85 3.229 0.198 2.551 - 2TET H36 86 3.181 0.193 2.383 - 2TET H37 87 3.483 0.626 1.998 - 2TET H38 88 3.703 0.650 2.144 - 3TET C45 89 3.493 0.419 2.423 - 3TET O5 90 3.500 0.494 2.517 - 3TET C46 91 3.607 0.387 2.339 - 3TET C47 92 3.736 0.421 2.383 - 3TET C48 93 3.847 0.424 2.299 - 3TET C49 94 3.834 0.371 2.169 - 3TET C50 95 3.950 0.378 2.084 - 3TET C51 96 3.993 0.261 2.017 - 3TET C52 97 4.103 0.276 1.931 - 3TET C53 98 4.167 0.401 1.911 - 3TET O6 99 4.265 0.423 1.817 - 3TET C54 100 4.323 0.312 1.751 - 3TET C55 101 4.122 0.516 1.985 - 3TET C56 102 4.011 0.502 2.067 - 3TET C57 103 3.936 0.126 2.034 - 3TET C58 104 3.908 0.048 1.916 - 3TET C59 105 3.843 -0.076 1.927 - 3TET C60 106 3.831 -0.133 2.053 - 3TET C61 107 3.851 -0.063 2.170 - 3TET C62 108 3.907 0.069 2.158 - 3TET C63 109 3.839 -0.140 2.299 - 3TET N3 110 3.823 -0.048 2.408 - 3TET C64 111 3.964 -0.229 2.326 - 3TET C65 112 3.702 0.327 2.128 - 3TET C66 113 3.589 0.340 2.208 - 3TET H39 114 3.748 0.463 2.483 - 3TET H40 115 3.944 0.459 2.332 - 3TET H41 116 4.138 0.182 1.891 - 3TET H42 117 4.245 0.260 1.694 - 3TET H43 118 4.363 0.240 1.822 - 3TET H44 119 4.404 0.339 1.683 - 3TET H45 120 4.180 0.605 1.970 - 3TET H46 121 3.980 0.587 2.128 - 3TET H47 122 3.914 0.090 1.816 - 3TET H48 123 3.803 -0.136 1.845 - 3TET H49 124 3.780 -0.228 2.063 - 3TET H50 125 3.930 0.123 2.249 - 3TET H51 126 3.762 -0.217 2.288 - 3TET H52 127 3.890 -0.050 2.484 - 3TET H53 128 3.949 -0.307 2.401 - 3TET H54 129 4.057 -0.177 2.353 - 3TET H55 130 3.992 -0.290 2.240 - 3TET H56 131 3.689 0.287 2.028 - 3TET H57 132 3.495 0.318 2.160 - 4TET C67 133 3.700 0.004 2.437 - 4TET O7 134 3.603 -0.013 2.367 - 4TET C68 135 3.685 0.093 2.553 - 4TET C69 136 3.559 0.101 2.626 - 4TET C70 137 3.545 0.192 2.730 - 4TET C71 138 3.658 0.270 2.773 - 4TET C72 139 3.642 0.374 2.878 - 4TET C73 140 3.733 0.399 2.978 - 4TET C74 141 3.704 0.502 3.064 - 4TET C75 142 3.585 0.578 3.063 - 4TET O8 143 3.574 0.670 3.165 - 4TET C76 144 3.483 0.777 3.128 - 4TET C77 145 3.495 0.551 2.960 - 4TET C78 146 3.521 0.450 2.868 - 4TET C79 147 3.857 0.314 3.004 - 4TET C80 148 3.983 0.377 3.025 - 4TET C81 149 4.099 0.305 3.037 - 4TET C82 150 4.103 0.170 3.022 - 4TET C83 151 3.979 0.098 3.010 - 4TET C84 152 3.859 0.173 2.997 - 4TET C85 153 3.974 -0.052 2.979 - 4TET N4 154 3.933 -0.072 2.843 - 4TET C86 155 3.873 -0.117 3.075 - 4TET C87 156 3.777 0.260 2.706 - 4TET C88 157 3.789 0.174 2.598 - 4TET H58 158 3.470 0.044 2.603 - 4TET H59 159 3.449 0.193 2.779 - 4TET H60 160 3.766 0.519 3.152 - 4TET H61 161 3.381 0.743 3.111 - 4TET H62 162 3.511 0.821 3.032 - 4TET H63 163 3.478 0.855 3.205 - 4TET H64 164 3.402 0.608 2.956 - 4TET H65 165 3.451 0.433 2.788 - 4TET H66 166 3.987 0.485 3.024 - 4TET H67 167 4.184 0.371 3.056 - 4TET H68 168 4.192 0.108 3.020 - 4TET H69 169 3.766 0.122 2.977 - 4TET H70 170 4.066 -0.102 3.006 - 4TET H71 171 3.849 -0.026 2.810 - 4TET H72 172 3.897 -0.065 3.167 - 4TET H73 173 3.899 -0.223 3.085 - 4TET H74 174 3.766 -0.105 3.056 - 4TET H75 175 3.863 0.322 2.728 - 4TET H76 176 3.886 0.178 2.550 - 5CAP C89 177 3.633 0.957 1.881 - 5CAP O9 178 3.668 1.055 1.985 - 5CAP H77 179 3.620 0.859 1.927 - 5CAP H78 180 3.720 0.951 1.815 - 5CAP H79 181 3.545 0.986 1.822 - 6CAP C90 182 4.253 -0.235 2.603 - 6CAP C91 183 4.259 -0.106 2.678 - 6CAP C92 184 4.270 0.014 2.584 - 6CAP C93 185 4.390 -0.108 2.761 - 6CAP O10 186 4.157 -0.100 2.777 - 6CAP C94 187 4.030 -0.068 2.743 - 6CAP O11 188 3.987 -0.042 2.630 - 6CAP H80 189 4.227 -0.321 2.665 - 6CAP H81 190 4.350 -0.257 2.559 - 6CAP H82 191 4.174 -0.227 2.529 - 6CAP H83 192 4.370 0.030 2.543 - 6CAP H84 193 4.240 0.105 2.637 - 6CAP H85 194 4.197 0.001 2.502 - 6CAP H86 195 4.394 -0.186 2.837 - 6CAP H87 196 4.475 -0.105 2.692 - 6CAP H88 197 4.392 -0.014 2.818 - 4.31466 4.31466 4.31466 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178000.0 - 197 - 1TET C1 1 3.594 1.075 2.050 - 1TET O1 2 3.486 1.074 1.999 - 1TET C2 3 3.593 1.131 2.189 - 1TET C3 4 3.487 1.145 2.276 - 1TET C4 5 3.501 1.200 2.403 - 1TET C5 6 3.623 1.241 2.454 - 1TET C6 7 3.630 1.303 2.584 - 1TET C7 8 3.742 1.276 2.673 - 1TET C8 9 3.752 1.344 2.793 - 1TET C9 10 3.659 1.439 2.837 - 1TET O2 11 3.693 1.500 2.952 - 1TET C10 12 3.629 1.622 2.983 - 1TET C11 13 3.542 1.458 2.759 - 1TET C12 14 3.534 1.392 2.635 - 1TET C13 15 3.844 1.173 2.645 - 1TET C14 16 3.982 1.206 2.661 - 1TET C15 17 4.076 1.109 2.636 - 1TET C16 18 4.051 0.976 2.609 - 1TET C17 19 3.915 0.938 2.596 - 1TET C18 20 3.811 1.037 2.610 - 1TET C19 21 3.874 0.793 2.563 - 1TET N1 22 3.753 0.785 2.483 - 1TET C20 23 3.851 0.715 2.688 - 1TET C21 24 3.737 1.230 2.366 - 1TET C22 25 3.720 1.173 2.242 - 1TET H1 26 3.391 1.108 2.244 - 1TET H2 27 3.410 1.208 2.461 - 1TET H3 28 3.839 1.328 2.855 - 1TET H4 29 3.637 1.692 2.900 - 1TET H5 30 3.679 1.680 3.062 - 1TET H6 31 3.524 1.603 3.012 - 1TET H7 32 3.466 1.531 2.787 - 1TET H8 33 3.447 1.415 2.575 - 1TET H9 34 4.014 1.306 2.688 - 1TET H10 35 4.181 1.136 2.646 - 1TET H11 36 4.127 0.902 2.587 - 1TET H12 37 3.707 1.009 2.602 - 1TET H13 38 3.955 0.745 2.507 - 1TET H14 39 3.665 0.761 2.530 - 1TET H15 40 3.754 0.738 2.734 - 1TET H16 41 3.924 0.738 2.765 - 1TET H17 42 3.841 0.607 2.669 - 1TET H18 43 3.838 1.253 2.395 - 1TET H19 44 3.805 1.162 2.174 - 2TET C23 45 3.751 0.788 2.343 - 2TET O3 46 3.858 0.802 2.293 - 2TET C24 47 3.627 0.779 2.263 - 2TET C25 48 3.506 0.821 2.317 - 2TET C26 49 3.389 0.802 2.235 - 2TET C27 50 3.390 0.747 2.105 - 2TET C28 51 3.274 0.717 2.016 - 2TET C29 52 3.148 0.668 2.059 - 2TET C30 53 3.042 0.666 1.959 - 2TET C31 54 3.058 0.702 1.826 - 2TET O4 55 2.953 0.709 1.744 - 2TET C32 56 2.967 0.635 1.622 - 2TET C33 57 3.183 0.751 1.787 - 2TET C34 58 3.289 0.751 1.881 - 2TET C35 59 3.116 0.625 2.198 - 2TET C36 60 3.006 0.676 2.268 - 2TET C37 61 2.968 0.641 2.396 - 2TET C38 62 3.052 0.549 2.458 - 2TET C39 63 3.162 0.494 2.398 - 2TET C40 64 3.197 0.535 2.264 - 2TET C41 65 3.235 0.379 2.464 - 2TET N2 66 3.366 0.357 2.396 - 2TET C42 67 3.154 0.250 2.443 - 2TET C43 68 3.514 0.686 2.069 - 2TET C44 69 3.628 0.709 2.141 - 2TET H20 70 3.499 0.869 2.414 - 2TET H21 71 3.292 0.834 2.274 - 2TET H22 72 2.946 0.627 1.991 - 2TET H23 73 2.884 0.651 1.553 - 2TET H24 74 2.975 0.528 1.640 - 2TET H25 75 3.060 0.659 1.571 - 2TET H26 76 3.197 0.783 1.684 - 2TET H27 77 3.388 0.779 1.847 - 2TET H28 78 2.936 0.738 2.214 - 2TET H29 79 2.875 0.671 2.440 - 2TET H30 80 3.027 0.517 2.558 - 2TET H31 81 3.284 0.490 2.214 - 2TET H32 82 3.239 0.393 2.572 - 2TET H33 83 3.381 0.273 2.341 - 2TET H34 84 3.143 0.226 2.338 - 2TET H35 85 3.058 0.268 2.493 - 2TET H36 86 3.195 0.165 2.499 - 2TET H37 87 3.519 0.636 1.973 - 2TET H38 88 3.720 0.669 2.100 - 3TET C45 89 3.486 0.423 2.433 - 3TET O5 90 3.489 0.494 2.532 - 3TET C46 91 3.606 0.413 2.341 - 3TET C47 92 3.733 0.432 2.389 - 3TET C48 93 3.846 0.416 2.302 - 3TET C49 94 3.825 0.368 2.168 - 3TET C50 95 3.941 0.363 2.081 - 3TET C51 96 3.974 0.247 2.009 - 3TET C52 97 4.083 0.253 1.932 - 3TET C53 98 4.162 0.369 1.913 - 3TET O6 99 4.269 0.365 1.822 - 3TET C54 100 4.386 0.431 1.869 - 3TET C55 101 4.128 0.485 1.989 - 3TET C56 102 4.017 0.481 2.071 - 3TET C57 103 3.905 0.115 2.013 - 3TET C58 104 3.876 0.046 1.896 - 3TET C59 105 3.828 -0.087 1.904 - 3TET C60 106 3.792 -0.137 2.027 - 3TET C61 107 3.818 -0.067 2.147 - 3TET C62 108 3.873 0.057 2.136 - 3TET C63 109 3.796 -0.131 2.285 - 3TET N3 110 3.803 -0.034 2.395 - 3TET C64 111 3.904 -0.240 2.307 - 3TET C65 112 3.697 0.350 2.120 - 3TET C66 113 3.590 0.371 2.208 - 3TET H39 114 3.747 0.470 2.490 - 3TET H40 115 3.944 0.433 2.345 - 3TET H41 116 4.116 0.163 1.884 - 3TET H42 117 4.387 0.536 1.841 - 3TET H43 118 4.474 0.379 1.831 - 3TET H44 119 4.384 0.424 1.978 - 3TET H45 120 4.185 0.576 1.981 - 3TET H46 121 3.990 0.566 2.134 - 3TET H47 122 3.897 0.088 1.798 - 3TET H48 123 3.797 -0.142 1.816 - 3TET H49 124 3.742 -0.232 2.038 - 3TET H50 125 3.903 0.112 2.225 - 3TET H51 126 3.696 -0.177 2.286 - 3TET H52 127 3.877 -0.055 2.462 - 3TET H53 128 4.006 -0.202 2.308 - 3TET H54 129 3.902 -0.322 2.234 - 3TET H55 130 3.879 -0.282 2.406 - 3TET H56 131 3.683 0.303 2.024 - 3TET H57 132 3.500 0.337 2.160 - 4TET C67 133 3.689 0.028 2.444 - 4TET O7 134 3.580 0.000 2.397 - 4TET C68 135 3.690 0.123 2.559 - 4TET C69 136 3.577 0.131 2.643 - 4TET C70 137 3.567 0.235 2.740 - 4TET C71 138 3.686 0.303 2.776 - 4TET C72 139 3.682 0.396 2.886 - 4TET C73 140 3.788 0.418 2.979 - 4TET C74 141 3.779 0.515 3.078 - 4TET C75 142 3.672 0.596 3.091 - 4TET O8 143 3.683 0.693 3.183 - 4TET C76 144 3.556 0.733 3.238 - 4TET C77 145 3.567 0.582 2.997 - 4TET C78 146 3.574 0.483 2.896 - 4TET C79 147 3.893 0.319 2.992 - 4TET C80 148 4.020 0.361 3.033 - 4TET C81 149 4.117 0.266 3.059 - 4TET C82 150 4.096 0.130 3.034 - 4TET C83 151 3.965 0.085 2.995 - 4TET C84 152 3.868 0.184 2.992 - 4TET C85 153 3.934 -0.061 2.963 - 4TET N4 154 3.904 -0.074 2.822 - 4TET C86 155 3.827 -0.113 3.048 - 4TET C87 156 3.803 0.283 2.698 - 4TET C88 157 3.805 0.195 2.591 - 4TET H58 158 3.489 0.069 2.627 - 4TET H59 159 3.473 0.249 2.793 - 4TET H60 160 3.860 0.533 3.149 - 4TET H61 161 3.496 0.645 3.262 - 4TET H62 162 3.502 0.796 3.166 - 4TET H63 163 3.574 0.791 3.329 - 4TET H64 164 3.485 0.652 2.999 - 4TET H65 165 3.486 0.479 2.833 - 4TET H66 166 4.052 0.464 3.047 - 4TET H67 167 4.215 0.294 3.095 - 4TET H68 168 4.167 0.051 3.053 - 4TET H69 169 3.767 0.149 2.974 - 4TET H70 170 4.025 -0.115 2.992 - 4TET H71 171 3.837 -0.010 2.782 - 4TET H72 172 3.821 -0.220 3.028 - 4TET H73 173 3.729 -0.076 3.015 - 4TET H74 174 3.843 -0.094 3.155 - 4TET H75 175 3.890 0.344 2.722 - 4TET H76 176 3.900 0.186 2.539 - 5CAP C89 177 3.699 0.966 1.868 - 5CAP O9 178 3.706 1.037 1.993 - 5CAP H77 179 3.631 0.880 1.871 - 5CAP H78 180 3.796 0.932 1.832 - 5CAP H79 181 3.665 1.034 1.789 - 6CAP C90 182 4.227 -0.296 2.645 - 6CAP C91 183 4.239 -0.157 2.698 - 6CAP C92 184 4.265 -0.062 2.583 - 6CAP C93 185 4.359 -0.160 2.793 - 6CAP O10 186 4.128 -0.116 2.775 - 6CAP C94 187 4.002 -0.104 2.726 - 6CAP O11 188 3.963 -0.112 2.610 - 6CAP H80 189 4.231 -0.372 2.726 - 6CAP H81 190 4.307 -0.321 2.576 - 6CAP H82 191 4.132 -0.305 2.592 - 6CAP H83 192 4.175 -0.045 2.523 - 6CAP H84 193 4.346 -0.105 2.524 - 6CAP H85 194 4.294 0.036 2.620 - 6CAP H86 195 4.363 -0.062 2.843 - 6CAP H87 196 4.339 -0.240 2.865 - 6CAP H88 197 4.452 -0.179 2.741 - 4.30863 4.30863 4.30863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184000.0 - 197 - 1TET C1 1 3.263 1.171 2.546 - 1TET O1 2 3.208 1.218 2.442 - 1TET C2 3 3.410 1.165 2.550 - 1TET C3 4 3.477 1.108 2.664 - 1TET C4 5 3.621 1.107 2.677 - 1TET C5 6 3.695 1.169 2.579 - 1TET C6 7 3.841 1.202 2.587 - 1TET C7 8 3.934 1.198 2.477 - 1TET C8 9 4.064 1.233 2.498 - 1TET C9 10 4.114 1.278 2.621 - 1TET O2 11 4.245 1.307 2.626 - 1TET C10 12 4.283 1.410 2.716 - 1TET C11 13 4.023 1.288 2.724 - 1TET C12 14 3.889 1.241 2.710 - 1TET C13 15 3.906 1.131 2.348 - 1TET C14 16 3.949 1.191 2.230 - 1TET C15 17 3.919 1.135 2.107 - 1TET C16 18 3.870 1.008 2.098 - 1TET C17 19 3.842 0.935 2.218 - 1TET C18 20 3.858 1.001 2.343 - 1TET C19 21 3.787 0.792 2.206 - 1TET N1 22 3.650 0.792 2.142 - 1TET C20 23 3.772 0.719 2.334 - 1TET C21 24 3.629 1.214 2.462 - 1TET C22 25 3.491 1.211 2.450 - 1TET H1 26 3.418 1.066 2.746 - 1TET H2 27 3.667 1.068 2.768 - 1TET H3 28 4.128 1.239 2.411 - 1TET H4 29 4.303 1.370 2.816 - 1TET H5 30 4.201 1.482 2.726 - 1TET H6 31 4.374 1.463 2.686 - 1TET H7 32 4.063 1.318 2.822 - 1TET H8 33 3.816 1.260 2.789 - 1TET H9 34 4.001 1.287 2.233 - 1TET H10 35 3.945 1.197 2.021 - 1TET H11 36 3.851 0.971 1.998 - 1TET H12 37 3.835 0.965 2.443 - 1TET H13 38 3.855 0.733 2.144 - 1TET H14 39 3.596 0.864 2.189 - 1TET H15 40 3.700 0.769 2.400 - 1TET H16 41 3.864 0.717 2.391 - 1TET H17 42 3.743 0.615 2.314 - 1TET H18 43 3.689 1.257 2.382 - 1TET H19 44 3.441 1.253 2.364 - 2TET C23 45 3.608 0.730 2.033 - 2TET O3 46 3.689 0.672 1.963 - 2TET C24 47 3.473 0.747 1.981 - 2TET C25 48 3.430 0.694 1.855 - 2TET C26 49 3.303 0.719 1.813 - 2TET C27 50 3.210 0.796 1.885 - 2TET C28 51 3.083 0.825 1.833 - 2TET C29 52 2.961 0.814 1.905 - 2TET C30 53 2.848 0.866 1.841 - 2TET C31 54 2.840 0.922 1.713 - 2TET O4 55 2.717 0.968 1.672 - 2TET C32 56 2.706 1.004 1.535 - 2TET C33 57 2.961 0.924 1.641 - 2TET C34 58 3.079 0.871 1.699 - 2TET C35 59 2.946 0.757 2.039 - 2TET C36 60 2.870 0.825 2.143 - 2TET C37 61 2.860 0.775 2.273 - 2TET C38 62 2.909 0.649 2.306 - 2TET C39 63 2.982 0.579 2.211 - 2TET C40 64 3.005 0.633 2.081 - 2TET C41 65 3.041 0.442 2.240 - 2TET N2 66 3.179 0.427 2.219 - 2TET C42 67 2.965 0.332 2.160 - 2TET C43 68 3.250 0.846 2.008 - 2TET C44 69 3.379 0.826 2.052 - 2TET H20 70 3.501 0.634 1.801 - 2TET H21 71 3.292 0.687 1.710 - 2TET H22 72 2.754 0.861 1.895 - 2TET H23 73 2.771 1.087 1.509 - 2TET H24 74 2.601 1.027 1.512 - 2TET H25 75 2.728 0.916 1.473 - 2TET H26 76 2.965 0.953 1.537 - 2TET H27 77 3.173 0.866 1.645 - 2TET H28 78 2.836 0.927 2.128 - 2TET H29 79 2.813 0.830 2.353 - 2TET H30 80 2.893 0.618 2.409 - 2TET H31 81 3.064 0.578 2.008 - 2TET H32 82 3.018 0.429 2.346 - 2TET H33 83 3.209 0.428 2.122 - 2TET H34 84 3.001 0.233 2.191 - 2TET H35 85 2.966 0.339 2.051 - 2TET H36 86 2.859 0.331 2.186 - 2TET H37 87 3.186 0.911 2.068 - 2TET H38 88 3.404 0.863 2.151 - 3TET C45 89 3.281 0.422 2.312 - 3TET O5 90 3.252 0.418 2.435 - 3TET C46 91 3.415 0.391 2.270 - 3TET C47 92 3.503 0.321 2.353 - 3TET C48 93 3.629 0.282 2.317 - 3TET C49 94 3.683 0.321 2.199 - 3TET C50 95 3.824 0.291 2.168 - 3TET C51 96 3.888 0.169 2.188 - 3TET C52 97 4.032 0.175 2.170 - 3TET C53 98 4.100 0.283 2.113 - 3TET O6 99 4.239 0.280 2.101 - 3TET C54 100 4.314 0.409 2.080 - 3TET C55 101 4.027 0.391 2.068 - 3TET C56 102 3.893 0.397 2.102 - 3TET C57 103 3.812 0.046 2.226 - 3TET C58 104 3.695 0.005 2.160 - 3TET C59 105 3.630 -0.113 2.198 - 3TET C60 106 3.675 -0.192 2.305 - 3TET C61 107 3.788 -0.155 2.372 - 3TET C62 108 3.854 -0.034 2.337 - 3TET C63 109 3.842 -0.242 2.484 - 3TET N3 110 3.869 -0.172 2.616 - 3TET C64 111 3.969 -0.307 2.440 - 3TET C65 112 3.605 0.400 2.112 - 3TET C66 113 3.469 0.424 2.147 - 3TET H39 114 3.479 0.296 2.456 - 3TET H40 115 3.685 0.213 2.379 - 3TET H41 116 4.085 0.083 2.187 - 3TET H42 117 4.417 0.394 2.109 - 3TET H43 118 4.271 0.487 2.144 - 3TET H44 119 4.307 0.455 1.981 - 3TET H45 120 4.069 0.483 2.029 - 3TET H46 121 3.841 0.487 2.074 - 3TET H47 122 3.658 0.069 2.080 - 3TET H48 123 3.535 -0.136 2.151 - 3TET H49 124 3.626 -0.285 2.331 - 3TET H50 125 3.943 -0.010 2.395 - 3TET H51 126 3.768 -0.322 2.497 - 3TET H52 127 3.952 -0.112 2.616 - 3TET H53 128 3.959 -0.392 2.372 - 3TET H54 129 4.015 -0.342 2.533 - 3TET H55 130 4.032 -0.229 2.395 - 3TET H56 131 3.644 0.433 2.016 - 3TET H57 132 3.407 0.463 2.066 - 4TET C67 133 3.799 -0.185 2.735 - 4TET O7 134 3.709 -0.267 2.739 - 4TET C68 135 3.814 -0.086 2.846 - 4TET C69 136 3.779 -0.129 2.976 - 4TET C70 137 3.786 -0.032 3.083 - 4TET C71 138 3.823 0.100 3.056 - 4TET C72 139 3.828 0.197 3.171 - 4TET C73 140 3.940 0.289 3.188 - 4TET C74 141 3.934 0.371 3.304 - 4TET C75 142 3.829 0.370 3.394 - 4TET O8 143 3.835 0.466 3.490 - 4TET C76 144 3.785 0.440 3.623 - 4TET C77 145 3.724 0.287 3.376 - 4TET C78 146 3.724 0.203 3.266 - 4TET C79 147 4.057 0.301 3.097 - 4TET C80 148 4.119 0.424 3.076 - 4TET C81 149 4.244 0.439 3.015 - 4TET C82 150 4.310 0.329 2.965 - 4TET C83 151 4.246 0.207 2.970 - 4TET C84 152 4.126 0.191 3.042 - 4TET C85 153 4.319 0.085 2.915 - 4TET N4 154 4.221 0.015 2.832 - 4TET C86 155 4.378 0.000 3.025 - 4TET C87 156 3.846 0.139 2.924 - 4TET C88 157 3.842 0.044 2.821 - 4TET H58 158 3.756 -0.235 2.991 - 4TET H59 159 3.755 -0.063 3.183 - 4TET H60 160 4.014 0.441 3.326 - 4TET H61 161 3.836 0.504 3.695 - 4TET H62 162 3.804 0.335 3.651 - 4TET H63 163 3.678 0.452 3.635 - 4TET H64 164 3.635 0.283 3.439 - 4TET H65 165 3.640 0.138 3.247 - 4TET H66 166 4.073 0.516 3.113 - 4TET H67 167 4.288 0.536 2.993 - 4TET H68 168 4.408 0.341 2.921 - 4TET H69 169 4.086 0.091 3.051 - 4TET H70 170 4.403 0.119 2.854 - 4TET H71 171 4.124 0.027 2.861 - 4TET H72 172 4.312 -0.027 3.108 - 4TET H73 173 4.465 0.053 3.065 - 4TET H74 174 4.400 -0.099 2.984 - 4TET H75 175 3.867 0.243 2.897 - 4TET H76 176 3.859 0.085 2.721 - 5CAP C89 177 3.058 1.134 2.650 - 5CAP O9 178 3.198 1.120 2.652 - 5CAP H77 179 3.015 1.060 2.582 - 5CAP H78 180 3.030 1.238 2.632 - 5CAP H79 181 3.025 1.123 2.753 - 6CAP C90 182 4.305 -0.112 2.421 - 6CAP C91 183 4.368 0.011 2.495 - 6CAP C92 184 4.306 0.145 2.439 - 6CAP C93 185 4.522 -0.002 2.480 - 6CAP O10 186 4.353 0.009 2.642 - 6CAP C94 187 4.228 0.002 2.700 - 6CAP O11 188 4.124 -0.023 2.646 - 6CAP H80 189 4.326 -0.203 2.479 - 6CAP H81 190 4.357 -0.128 2.326 - 6CAP H82 191 4.198 -0.101 2.403 - 6CAP H83 192 4.333 0.160 2.333 - 6CAP H84 193 4.341 0.228 2.499 - 6CAP H85 194 4.198 0.152 2.450 - 6CAP H86 195 4.548 0.012 2.375 - 6CAP H87 196 4.564 0.081 2.536 - 6CAP H88 197 4.573 -0.089 2.524 - 4.34584 4.34584 4.34584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222000.0 - 197 - 1TET C1 1 3.617 1.024 2.016 - 1TET O1 2 3.506 1.004 1.969 - 1TET C2 3 3.629 1.083 2.156 - 1TET C3 4 3.514 1.117 2.228 - 1TET C4 5 3.524 1.171 2.352 - 1TET C5 6 3.649 1.202 2.411 - 1TET C6 7 3.665 1.269 2.544 - 1TET C7 8 3.755 1.236 2.647 - 1TET C8 9 3.759 1.312 2.763 - 1TET C9 10 3.687 1.432 2.773 - 1TET O2 11 3.718 1.508 2.882 - 1TET C10 12 3.663 1.646 2.888 - 1TET C11 13 3.592 1.463 2.678 - 1TET C12 14 3.585 1.382 2.562 - 1TET C13 15 3.846 1.112 2.638 - 1TET C14 16 3.980 1.128 2.646 - 1TET C15 17 4.067 1.022 2.630 - 1TET C16 18 4.015 0.893 2.593 - 1TET C17 19 3.876 0.877 2.588 - 1TET C18 20 3.792 0.985 2.617 - 1TET C19 21 3.813 0.744 2.560 - 1TET N1 22 3.708 0.759 2.465 - 1TET C20 23 3.766 0.665 2.681 - 1TET C21 24 3.768 1.169 2.334 - 1TET C22 25 3.755 1.101 2.213 - 1TET H1 26 3.422 1.097 2.173 - 1TET H2 27 3.433 1.194 2.407 - 1TET H3 28 3.813 1.283 2.853 - 1TET H4 29 3.728 1.706 2.953 - 1TET H5 30 3.558 1.646 2.920 - 1TET H6 31 3.671 1.694 2.791 - 1TET H7 32 3.528 1.550 2.683 - 1TET H8 33 3.527 1.426 2.483 - 1TET H9 34 4.024 1.226 2.664 - 1TET H10 35 4.173 1.039 2.643 - 1TET H11 36 4.084 0.811 2.580 - 1TET H12 37 3.685 0.969 2.622 - 1TET H13 38 3.885 0.679 2.511 - 1TET H14 39 3.612 0.755 2.500 - 1TET H15 40 3.704 0.583 2.647 - 1TET H16 41 3.712 0.734 2.746 - 1TET H17 42 3.848 0.627 2.743 - 1TET H18 43 3.862 1.193 2.379 - 1TET H19 44 3.843 1.068 2.156 - 2TET C23 45 3.713 0.750 2.329 - 2TET O3 46 3.820 0.726 2.276 - 2TET C24 47 3.590 0.754 2.245 - 2TET C25 48 3.596 0.701 2.115 - 2TET C26 49 3.489 0.702 2.025 - 2TET C27 50 3.364 0.738 2.076 - 2TET C28 51 3.247 0.729 1.989 - 2TET C29 52 3.123 0.682 2.049 - 2TET C30 53 3.012 0.684 1.968 - 2TET C31 54 3.018 0.713 1.832 - 2TET O4 55 2.904 0.689 1.753 - 2TET C32 56 2.850 0.808 1.696 - 2TET C33 57 3.141 0.748 1.769 - 2TET C34 58 3.256 0.761 1.849 - 2TET C35 59 3.095 0.635 2.185 - 2TET C36 60 2.979 0.678 2.260 - 2TET C37 61 2.964 0.621 2.385 - 2TET C38 62 3.052 0.524 2.441 - 2TET C39 63 3.165 0.487 2.372 - 2TET C40 64 3.184 0.543 2.244 - 2TET C41 65 3.260 0.388 2.441 - 2TET N2 66 3.385 0.371 2.363 - 2TET C42 67 3.189 0.245 2.447 - 2TET C43 68 3.355 0.791 2.202 - 2TET C44 69 3.470 0.808 2.281 - 2TET H20 70 3.686 0.645 2.091 - 2TET H21 71 3.506 0.669 1.923 - 2TET H22 72 2.913 0.651 1.998 - 2TET H23 73 2.748 0.796 1.657 - 2TET H24 74 2.909 0.845 1.612 - 2TET H25 75 2.837 0.882 1.775 - 2TET H26 76 3.152 0.755 1.661 - 2TET H27 77 3.343 0.802 1.799 - 2TET H28 78 2.909 0.750 2.218 - 2TET H29 79 2.885 0.655 2.452 - 2TET H30 80 3.036 0.486 2.541 - 2TET H31 81 3.275 0.508 2.194 - 2TET H32 82 3.279 0.425 2.541 - 2TET H33 83 3.383 0.310 2.280 - 2TET H34 84 3.091 0.248 2.497 - 2TET H35 85 3.257 0.174 2.496 - 2TET H36 86 3.177 0.214 2.344 - 2TET H37 87 3.262 0.831 2.244 - 2TET H38 88 3.467 0.855 2.378 - 3TET C45 89 3.503 0.429 2.406 - 3TET O5 90 3.507 0.516 2.495 - 3TET C46 91 3.627 0.398 2.328 - 3TET C47 92 3.751 0.409 2.386 - 3TET C48 93 3.863 0.398 2.309 - 3TET C49 94 3.851 0.372 2.173 - 3TET C50 95 3.978 0.372 2.096 - 3TET C51 96 4.026 0.252 2.031 - 3TET C52 97 4.150 0.264 1.965 - 3TET C53 98 4.221 0.383 1.957 - 3TET O6 99 4.337 0.377 1.890 - 3TET C54 100 4.407 0.499 1.859 - 3TET C55 101 4.167 0.498 2.019 - 3TET C56 102 4.047 0.490 2.095 - 3TET C57 103 3.961 0.122 2.041 - 3TET C58 104 3.945 0.042 1.923 - 3TET C59 105 3.882 -0.080 1.929 - 3TET C60 106 3.835 -0.125 2.052 - 3TET C61 107 3.868 -0.062 2.168 - 3TET C62 108 3.929 0.062 2.161 - 3TET C63 109 3.826 -0.124 2.300 - 3TET N3 110 3.818 -0.032 2.409 - 3TET C64 111 3.918 -0.235 2.348 - 3TET C65 112 3.729 0.345 2.117 - 3TET C66 113 3.612 0.364 2.190 - 3TET H39 114 3.759 0.430 2.492 - 3TET H40 115 3.958 0.413 2.357 - 3TET H41 116 4.195 0.182 1.909 - 3TET H42 117 4.500 0.475 1.806 - 3TET H43 118 4.439 0.547 1.951 - 3TET H44 119 4.338 0.563 1.804 - 3TET H45 120 4.233 0.584 2.018 - 3TET H46 121 4.001 0.576 2.143 - 3TET H47 122 3.975 0.077 1.825 - 3TET H48 123 3.871 -0.145 1.842 - 3TET H49 124 3.786 -0.221 2.070 - 3TET H50 125 3.944 0.124 2.248 - 3TET H51 126 3.730 -0.173 2.283 - 3TET H52 127 3.889 -0.035 2.481 - 3TET H53 128 3.874 -0.261 2.444 - 3TET H54 129 4.021 -0.200 2.357 - 3TET H55 130 3.914 -0.319 2.278 - 3TET H56 131 3.709 0.314 2.014 - 3TET H57 132 3.515 0.363 2.141 - 4TET C67 133 3.703 0.040 2.445 - 4TET O7 134 3.603 0.025 2.379 - 4TET C68 135 3.684 0.112 2.573 - 4TET C69 136 3.557 0.120 2.637 - 4TET C70 137 3.538 0.212 2.741 - 4TET C71 138 3.644 0.290 2.796 - 4TET C72 139 3.623 0.379 2.911 - 4TET C73 140 3.722 0.397 3.015 - 4TET C74 141 3.698 0.492 3.115 - 4TET C75 142 3.588 0.573 3.113 - 4TET O8 143 3.571 0.675 3.205 - 4TET C76 144 3.618 0.665 3.338 - 4TET C77 145 3.491 0.562 3.015 - 4TET C78 146 3.511 0.467 2.913 - 4TET C79 147 3.840 0.310 3.036 - 4TET C80 148 3.964 0.367 3.057 - 4TET C81 149 4.080 0.294 3.063 - 4TET C82 150 4.074 0.162 3.035 - 4TET C83 151 3.948 0.093 3.021 - 4TET C84 152 3.834 0.171 3.020 - 4TET C85 153 3.942 -0.055 3.000 - 4TET N4 154 3.911 -0.068 2.855 - 4TET C86 155 3.845 -0.127 3.096 - 4TET C87 156 3.774 0.268 2.737 - 4TET C88 157 3.794 0.182 2.629 - 4TET H58 158 3.479 0.058 2.593 - 4TET H59 159 3.440 0.215 2.788 - 4TET H60 160 3.773 0.507 3.193 - 4TET H61 161 3.593 0.570 3.386 - 4TET H62 162 3.572 0.747 3.393 - 4TET H63 163 3.727 0.675 3.342 - 4TET H64 164 3.403 0.626 3.011 - 4TET H65 165 3.437 0.471 2.833 - 4TET H66 166 3.973 0.474 3.072 - 4TET H67 167 4.177 0.338 3.084 - 4TET H68 168 4.170 0.112 3.029 - 4TET H69 169 3.737 0.120 3.023 - 4TET H70 170 4.038 -0.106 3.012 - 4TET H71 171 3.825 -0.021 2.823 - 4TET H72 172 3.878 -0.117 3.200 - 4TET H73 173 3.846 -0.235 3.078 - 4TET H74 174 3.745 -0.084 3.086 - 4TET H75 175 3.864 0.315 2.776 - 4TET H76 176 3.895 0.185 2.589 - 5CAP C89 177 3.731 0.928 1.823 - 5CAP O9 178 3.732 0.974 1.962 - 5CAP H77 179 3.743 1.003 1.745 - 5CAP H78 180 3.644 0.865 1.804 - 5CAP H79 181 3.814 0.859 1.818 - 6CAP C90 182 4.287 0.052 2.680 - 6CAP C91 183 4.250 -0.087 2.714 - 6CAP C92 184 4.370 -0.150 2.790 - 6CAP C93 185 4.233 -0.172 2.585 - 6CAP O10 186 4.140 -0.098 2.806 - 6CAP C94 187 4.011 -0.081 2.759 - 6CAP O11 188 3.973 -0.074 2.643 - 6CAP H80 189 4.200 0.105 2.643 - 6CAP H81 190 4.364 0.051 2.602 - 6CAP H82 191 4.326 0.110 2.764 - 6CAP H83 192 4.361 -0.257 2.809 - 6CAP H84 193 4.383 -0.099 2.886 - 6CAP H85 194 4.459 -0.133 2.729 - 6CAP H86 195 4.179 -0.115 2.509 - 6CAP H87 196 4.327 -0.193 2.534 - 6CAP H88 197 4.168 -0.258 2.607 - 4.31514 4.31514 4.31514 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238000.0 - 197 - 1TET C1 1 3.319 1.140 2.261 - 1TET O1 2 3.203 1.131 2.307 - 1TET C2 3 3.427 1.177 2.348 - 1TET C3 4 3.402 1.205 2.485 - 1TET C4 5 3.512 1.248 2.569 - 1TET C5 6 3.638 1.280 2.518 - 1TET C6 7 3.742 1.334 2.606 - 1TET C7 8 3.878 1.291 2.613 - 1TET C8 9 3.970 1.353 2.699 - 1TET C9 10 3.933 1.471 2.771 - 1TET O2 11 4.028 1.527 2.860 - 1TET C10 12 4.007 1.652 2.924 - 1TET C11 13 3.804 1.515 2.769 - 1TET C12 14 3.709 1.443 2.690 - 1TET C13 15 3.923 1.176 2.533 - 1TET C14 16 4.034 1.183 2.447 - 1TET C15 17 4.077 1.067 2.381 - 1TET C16 18 4.009 0.946 2.397 - 1TET C17 19 3.905 0.933 2.483 - 1TET C18 20 3.853 1.053 2.542 - 1TET C19 21 3.831 0.802 2.498 - 1TET N1 22 3.704 0.799 2.431 - 1TET C20 23 3.821 0.770 2.644 - 1TET C21 24 3.659 1.251 2.382 - 1TET C22 25 3.556 1.197 2.299 - 1TET H1 26 3.303 1.181 2.524 - 1TET H2 27 3.502 1.274 2.674 - 1TET H3 28 4.069 1.308 2.713 - 1TET H4 29 3.973 1.728 2.853 - 1TET H5 30 4.103 1.685 2.967 - 1TET H6 31 3.930 1.642 3.002 - 1TET H7 32 3.760 1.591 2.833 - 1TET H8 33 3.610 1.486 2.679 - 1TET H9 34 4.097 1.270 2.439 - 1TET H10 35 4.158 1.091 2.313 - 1TET H11 36 4.049 0.865 2.335 - 1TET H12 37 3.764 1.045 2.605 - 1TET H13 38 3.901 0.725 2.466 - 1TET H14 39 3.621 0.800 2.490 - 1TET H15 40 3.759 0.844 2.696 - 1TET H16 41 3.920 0.764 2.689 - 1TET H17 42 3.784 0.668 2.659 - 1TET H18 43 3.757 1.272 2.341 - 1TET H19 44 3.576 1.184 2.193 - 2TET C23 45 3.685 0.781 2.295 - 2TET O3 46 3.783 0.775 2.221 - 2TET C24 47 3.550 0.763 2.233 - 2TET C25 48 3.434 0.805 2.300 - 2TET C26 49 3.307 0.778 2.239 - 2TET C27 50 3.295 0.714 2.112 - 2TET C28 51 3.163 0.707 2.040 - 2TET C29 52 3.046 0.667 2.103 - 2TET C30 53 2.934 0.689 2.032 - 2TET C31 54 2.926 0.748 1.905 - 2TET O4 55 2.812 0.778 1.837 - 2TET C32 56 2.702 0.680 1.857 - 2TET C33 57 3.045 0.786 1.843 - 2TET C34 58 3.166 0.763 1.907 - 2TET C35 59 3.040 0.595 2.235 - 2TET C36 60 2.945 0.627 2.338 - 2TET C37 61 2.941 0.561 2.457 - 2TET C38 62 3.040 0.471 2.489 - 2TET C39 63 3.149 0.443 2.403 - 2TET C40 64 3.140 0.506 2.274 - 2TET C41 65 3.255 0.339 2.430 - 2TET N2 66 3.377 0.348 2.348 - 2TET C42 67 3.196 0.200 2.395 - 2TET C43 68 3.416 0.681 2.049 - 2TET C44 69 3.538 0.698 2.106 - 2TET H20 70 3.436 0.855 2.395 - 2TET H21 71 3.216 0.812 2.289 - 2TET H22 72 2.843 0.648 2.077 - 2TET H23 73 2.752 0.583 1.860 - 2TET H24 74 2.637 0.684 1.769 - 2TET H25 75 2.640 0.706 1.944 - 2TET H26 76 3.046 0.838 1.747 - 2TET H27 77 3.258 0.801 1.864 - 2TET H28 78 2.873 0.704 2.308 - 2TET H29 79 2.857 0.582 2.524 - 2TET H30 80 3.032 0.408 2.576 - 2TET H31 81 3.221 0.484 2.204 - 2TET H32 82 3.278 0.338 2.537 - 2TET H33 83 3.376 0.300 2.258 - 2TET H34 84 3.102 0.185 2.448 - 2TET H35 85 3.270 0.125 2.424 - 2TET H36 86 3.171 0.178 2.291 - 2TET H37 87 3.409 0.637 1.951 - 2TET H38 88 3.620 0.658 2.047 - 3TET C45 89 3.485 0.426 2.381 - 3TET O5 90 3.477 0.495 2.485 - 3TET C46 91 3.612 0.406 2.310 - 3TET C47 92 3.734 0.450 2.360 - 3TET C48 93 3.852 0.438 2.282 - 3TET C49 94 3.851 0.376 2.156 - 3TET C50 95 3.971 0.378 2.070 - 3TET C51 96 4.011 0.256 2.005 - 3TET C52 97 4.123 0.256 1.923 - 3TET C53 98 4.200 0.372 1.899 - 3TET O6 99 4.311 0.382 1.821 - 3TET C54 100 4.330 0.298 1.706 - 3TET C55 101 4.165 0.491 1.968 - 3TET C56 102 4.053 0.495 2.053 - 3TET C57 103 3.949 0.118 2.016 - 3TET C58 104 3.926 0.039 1.902 - 3TET C59 105 3.886 -0.094 1.915 - 3TET C60 106 3.861 -0.138 2.045 - 3TET C61 107 3.884 -0.064 2.160 - 3TET C62 108 3.931 0.072 2.145 - 3TET C63 109 3.850 -0.122 2.291 - 3TET N3 110 3.848 -0.020 2.396 - 3TET C64 111 3.951 -0.230 2.323 - 3TET C65 112 3.727 0.331 2.106 - 3TET C66 113 3.612 0.345 2.179 - 3TET H39 114 3.748 0.494 2.458 - 3TET H40 115 3.945 0.484 2.312 - 3TET H41 116 4.173 0.166 1.893 - 3TET H42 117 4.239 0.299 1.645 - 3TET H43 118 4.355 0.198 1.742 - 3TET H44 119 4.417 0.323 1.646 - 3TET H45 120 4.233 0.576 1.959 - 3TET H46 121 4.027 0.578 2.119 - 3TET H47 122 3.948 0.080 1.804 - 3TET H48 123 3.873 -0.158 1.828 - 3TET H49 124 3.828 -0.240 2.058 - 3TET H50 125 3.954 0.140 2.226 - 3TET H51 126 3.752 -0.170 2.292 - 3TET H52 127 3.906 -0.037 2.478 - 3TET H53 128 3.946 -0.322 2.262 - 3TET H54 129 3.953 -0.268 2.426 - 3TET H55 130 4.055 -0.198 2.309 - 3TET H56 131 3.722 0.274 2.014 - 3TET H57 132 3.519 0.303 2.141 - 4TET C67 133 3.734 0.054 2.430 - 4TET O7 134 3.631 0.047 2.361 - 4TET C68 135 3.736 0.150 2.548 - 4TET C69 136 3.616 0.203 2.600 - 4TET C70 137 3.625 0.291 2.714 - 4TET C71 138 3.747 0.335 2.773 - 4TET C72 139 3.750 0.426 2.883 - 4TET C73 140 3.824 0.407 3.006 - 4TET C74 141 3.807 0.500 3.112 - 4TET C75 142 3.730 0.617 3.093 - 4TET O8 143 3.719 0.707 3.199 - 4TET C76 144 3.716 0.847 3.161 - 4TET C77 145 3.656 0.631 2.975 - 4TET C78 146 3.660 0.537 2.871 - 4TET C79 147 3.917 0.299 3.035 - 4TET C80 148 4.043 0.321 3.089 - 4TET C81 149 4.136 0.214 3.113 - 4TET C82 150 4.104 0.082 3.074 - 4TET C83 151 3.972 0.061 3.021 - 4TET C84 152 3.886 0.169 3.004 - 4TET C85 153 3.940 -0.076 2.955 - 4TET N4 154 3.955 -0.053 2.814 - 4TET C86 155 3.796 -0.121 2.984 - 4TET C87 156 3.865 0.281 2.712 - 4TET C88 157 3.859 0.194 2.603 - 4TET H58 158 3.521 0.171 2.557 - 4TET H59 159 3.528 0.327 2.745 - 4TET H60 160 3.854 0.485 3.209 - 4TET H61 161 3.776 0.909 3.228 - 4TET H62 162 3.615 0.890 3.164 - 4TET H63 163 3.748 0.854 3.056 - 4TET H64 164 3.588 0.715 2.963 - 4TET H65 165 3.601 0.547 2.780 - 4TET H66 166 4.071 0.424 3.112 - 4TET H67 167 4.238 0.238 3.142 - 4TET H68 168 4.181 0.005 3.067 - 4TET H69 169 3.788 0.159 2.959 - 4TET H70 170 4.012 -0.143 3.002 - 4TET H71 171 3.892 0.012 2.767 - 4TET H72 172 3.776 -0.119 3.092 - 4TET H73 173 3.784 -0.224 2.948 - 4TET H74 174 3.716 -0.058 2.944 - 4TET H75 175 3.959 0.319 2.753 - 4TET H76 176 3.952 0.166 2.556 - 5CAP C89 177 3.251 1.073 2.038 - 5CAP O9 178 3.355 1.113 2.130 - 5CAP H77 179 3.150 1.058 2.076 - 5CAP H78 180 3.279 0.981 1.987 - 5CAP H79 181 3.245 1.148 1.958 - 6CAP C90 182 4.195 -0.355 2.612 - 6CAP C91 183 4.245 -0.255 2.722 - 6CAP C92 184 4.321 -0.141 2.657 - 6CAP C93 185 4.332 -0.315 2.829 - 6CAP O10 186 4.130 -0.215 2.792 - 6CAP C94 187 4.045 -0.120 2.737 - 6CAP O11 188 4.030 -0.103 2.615 - 6CAP H80 189 4.273 -0.426 2.585 - 6CAP H81 190 4.155 -0.300 2.527 - 6CAP H82 191 4.119 -0.419 2.656 - 6CAP H83 192 4.338 -0.049 2.714 - 6CAP H84 193 4.270 -0.112 2.565 - 6CAP H85 194 4.423 -0.174 2.629 - 6CAP H86 195 4.423 -0.358 2.786 - 6CAP H87 196 4.362 -0.235 2.895 - 6CAP H88 197 4.269 -0.393 2.875 - 4.33130 4.33130 4.33130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248000.0 - 197 - 1TET C1 1 3.890 1.654 2.307 - 1TET O1 2 3.891 1.626 2.188 - 1TET C2 3 3.806 1.575 2.403 - 1TET C3 4 3.721 1.468 2.356 - 1TET C4 5 3.658 1.380 2.440 - 1TET C5 6 3.670 1.408 2.578 - 1TET C6 7 3.600 1.324 2.684 - 1TET C7 8 3.645 1.196 2.716 - 1TET C8 9 3.568 1.127 2.809 - 1TET C9 10 3.456 1.172 2.873 - 1TET O2 11 3.376 1.108 2.964 - 1TET C10 12 3.422 0.990 3.036 - 1TET C11 13 3.424 1.308 2.850 - 1TET C12 14 3.497 1.382 2.760 - 1TET C13 15 3.755 1.126 2.651 - 1TET C14 16 3.879 1.186 2.622 - 1TET C15 17 3.988 1.113 2.562 - 1TET C16 18 3.977 0.980 2.533 - 1TET C17 19 3.860 0.916 2.561 - 1TET C18 20 3.750 0.984 2.620 - 1TET C19 21 3.860 0.771 2.525 - 1TET N1 22 3.746 0.736 2.434 - 1TET C20 23 3.847 0.689 2.657 - 1TET C21 24 3.752 1.516 2.628 - 1TET C22 25 3.819 1.596 2.538 - 1TET H1 26 3.702 1.442 2.253 - 1TET H2 27 3.594 1.298 2.406 - 1TET H3 28 3.598 1.025 2.829 - 1TET H4 29 3.531 0.997 3.040 - 1TET H5 30 3.376 0.905 2.983 - 1TET H6 31 3.389 0.990 3.139 - 1TET H7 32 3.346 1.359 2.903 - 1TET H8 33 3.477 1.487 2.748 - 1TET H9 34 3.891 1.292 2.638 - 1TET H10 35 4.074 1.174 2.537 - 1TET H11 36 4.065 0.933 2.491 - 1TET H12 37 3.659 0.928 2.640 - 1TET H13 38 3.953 0.736 2.478 - 1TET H14 39 3.657 0.714 2.479 - 1TET H15 40 3.822 0.583 2.647 - 1TET H16 41 3.757 0.728 2.707 - 1TET H17 42 3.934 0.690 2.722 - 1TET H18 43 3.771 1.537 2.732 - 1TET H19 44 3.882 1.680 2.566 - 2TET C23 45 3.759 0.735 2.294 - 2TET O3 46 3.868 0.751 2.242 - 2TET C24 47 3.639 0.728 2.212 - 2TET C25 48 3.512 0.756 2.262 - 2TET C26 49 3.396 0.741 2.179 - 2TET C27 50 3.400 0.704 2.049 - 2TET C28 51 3.282 0.680 1.955 - 2TET C29 52 3.151 0.632 1.990 - 2TET C30 53 3.040 0.647 1.899 - 2TET C31 54 3.055 0.710 1.772 - 2TET O4 55 2.956 0.741 1.681 - 2TET C32 56 2.825 0.757 1.728 - 2TET C33 57 3.182 0.738 1.738 - 2TET C34 58 3.292 0.724 1.825 - 2TET C35 59 3.110 0.590 2.125 - 2TET C36 60 2.996 0.643 2.180 - 2TET C37 61 2.966 0.610 2.314 - 2TET C38 62 3.055 0.527 2.390 - 2TET C39 63 3.162 0.464 2.328 - 2TET C40 64 3.185 0.493 2.192 - 2TET C41 65 3.251 0.376 2.401 - 2TET N2 66 3.382 0.363 2.333 - 2TET C42 67 3.190 0.232 2.411 - 2TET C43 68 3.530 0.690 1.992 - 2TET C44 69 3.644 0.701 2.072 - 2TET H20 70 3.497 0.794 2.363 - 2TET H21 71 3.299 0.767 2.218 - 2TET H22 72 2.942 0.610 1.927 - 2TET H23 73 2.812 0.808 1.824 - 2TET H24 74 2.785 0.655 1.732 - 2TET H25 75 2.762 0.811 1.657 - 2TET H26 76 3.200 0.780 1.640 - 2TET H27 77 3.385 0.768 1.793 - 2TET H28 78 2.940 0.723 2.131 - 2TET H29 79 2.877 0.656 2.357 - 2TET H30 80 3.048 0.522 2.498 - 2TET H31 81 3.265 0.445 2.137 - 2TET H32 82 3.265 0.410 2.503 - 2TET H33 83 3.390 0.304 2.250 - 2TET H34 84 3.106 0.229 2.480 - 2TET H35 85 3.267 0.169 2.456 - 2TET H36 86 3.164 0.185 2.316 - 2TET H37 87 3.548 0.665 1.887 - 2TET H38 88 3.740 0.674 2.030 - 3TET C45 89 3.496 0.427 2.379 - 3TET O5 90 3.485 0.492 2.481 - 3TET C46 91 3.621 0.411 2.299 - 3TET C47 92 3.741 0.435 2.357 - 3TET C48 93 3.858 0.414 2.290 - 3TET C49 94 3.857 0.375 2.153 - 3TET C50 95 3.990 0.359 2.087 - 3TET C51 96 4.026 0.247 2.010 - 3TET C52 97 4.146 0.246 1.937 - 3TET C53 98 4.233 0.360 1.940 - 3TET O6 99 4.348 0.350 1.871 - 3TET C54 100 4.444 0.457 1.886 - 3TET C55 101 4.202 0.467 2.029 - 3TET C56 102 4.080 0.469 2.096 - 3TET C57 103 3.945 0.119 1.999 - 3TET C58 104 3.909 0.064 1.871 - 3TET C59 105 3.843 -0.059 1.865 - 3TET C60 106 3.805 -0.119 1.982 - 3TET C61 107 3.836 -0.061 2.107 - 3TET C62 108 3.914 0.056 2.112 - 3TET C63 109 3.798 -0.133 2.237 - 3TET N3 110 3.790 -0.039 2.352 - 3TET C64 111 3.895 -0.237 2.280 - 3TET C65 112 3.734 0.350 2.089 - 3TET C66 113 3.617 0.368 2.161 - 3TET H39 114 3.753 0.473 2.457 - 3TET H40 115 3.952 0.433 2.342 - 3TET H41 116 4.175 0.165 1.870 - 3TET H42 117 4.416 0.539 1.819 - 3TET H43 118 4.537 0.412 1.848 - 3TET H44 119 4.457 0.488 1.990 - 3TET H45 120 4.264 0.556 2.037 - 3TET H46 121 4.052 0.560 2.147 - 3TET H47 122 3.932 0.111 1.777 - 3TET H48 123 3.819 -0.106 1.770 - 3TET H49 124 3.745 -0.208 1.973 - 3TET H50 125 3.952 0.111 2.197 - 3TET H51 126 3.708 -0.194 2.227 - 3TET H52 127 3.871 -0.044 2.415 - 3TET H53 128 3.868 -0.278 2.378 - 3TET H54 129 3.992 -0.189 2.292 - 3TET H55 130 3.903 -0.319 2.209 - 3TET H56 131 3.732 0.326 1.983 - 3TET H57 132 3.523 0.356 2.108 - 4TET C67 133 3.671 0.019 2.400 - 4TET O7 134 3.567 -0.007 2.345 - 4TET C68 135 3.673 0.112 2.512 - 4TET C69 136 3.557 0.153 2.575 - 4TET C70 137 3.560 0.251 2.680 - 4TET C71 138 3.687 0.304 2.725 - 4TET C72 139 3.684 0.397 2.840 - 4TET C73 140 3.767 0.385 2.953 - 4TET C74 141 3.752 0.486 3.056 - 4TET C75 142 3.655 0.587 3.049 - 4TET O8 143 3.623 0.687 3.135 - 4TET C76 144 3.708 0.701 3.247 - 4TET C77 145 3.580 0.590 2.931 - 4TET C78 146 3.591 0.494 2.831 - 4TET C79 147 3.859 0.281 2.977 - 4TET C80 148 3.981 0.299 3.050 - 4TET C81 149 4.070 0.194 3.082 - 4TET C82 150 4.036 0.068 3.039 - 4TET C83 151 3.918 0.039 2.974 - 4TET C84 152 3.828 0.146 2.956 - 4TET C85 153 3.884 -0.100 2.936 - 4TET N4 154 3.869 -0.113 2.792 - 4TET C86 155 3.759 -0.143 3.010 - 4TET C87 156 3.802 0.253 2.665 - 4TET C88 157 3.793 0.154 2.559 - 4TET H58 158 3.461 0.117 2.539 - 4TET H59 159 3.466 0.278 2.726 - 4TET H60 160 3.814 0.489 3.146 - 4TET H61 161 3.814 0.711 3.227 - 4TET H62 162 3.688 0.623 3.321 - 4TET H63 163 3.678 0.794 3.298 - 4TET H64 164 3.493 0.652 2.914 - 4TET H65 165 3.532 0.511 2.741 - 4TET H66 166 4.020 0.395 3.083 - 4TET H67 167 4.164 0.217 3.133 - 4TET H68 168 4.108 -0.013 3.056 - 4TET H69 169 3.732 0.122 2.913 - 4TET H70 170 3.954 -0.175 2.975 - 4TET H71 171 3.795 -0.060 2.747 - 4TET H72 172 3.741 -0.250 2.992 - 4TET H73 173 3.675 -0.077 2.983 - 4TET H74 174 3.776 -0.133 3.118 - 4TET H75 175 3.900 0.281 2.703 - 4TET H76 176 3.887 0.114 2.525 - 5CAP C89 177 4.038 1.826 2.265 - 5CAP O9 178 3.962 1.751 2.357 - 5CAP H77 179 4.034 1.933 2.292 - 5CAP H78 180 4.014 1.806 2.160 - 5CAP H79 181 4.142 1.794 2.275 - 6CAP C90 182 4.090 -0.418 2.567 - 6CAP C91 183 4.150 -0.327 2.676 - 6CAP C92 184 4.249 -0.230 2.602 - 6CAP C93 185 4.231 -0.411 2.774 - 6CAP O10 186 4.049 -0.263 2.764 - 6CAP C94 187 3.957 -0.177 2.716 - 6CAP O11 188 3.947 -0.144 2.595 - 6CAP H80 189 4.007 -0.476 2.610 - 6CAP H81 190 4.157 -0.499 2.535 - 6CAP H82 191 4.056 -0.364 2.479 - 6CAP H83 192 4.337 -0.285 2.567 - 6CAP H84 193 4.281 -0.143 2.659 - 6CAP H85 194 4.189 -0.191 2.520 - 6CAP H86 195 4.259 -0.345 2.857 - 6CAP H87 196 4.167 -0.494 2.802 - 6CAP H88 197 4.321 -0.449 2.724 - 4.32978 4.32978 4.32978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262000.0 - 197 - 1TET C1 1 3.711 1.431 2.408 - 1TET O1 2 3.758 1.405 2.300 - 1TET C2 3 3.700 1.323 2.512 - 1TET C3 4 3.707 1.188 2.466 - 1TET C4 5 3.683 1.084 2.556 - 1TET C5 6 3.637 1.115 2.685 - 1TET C6 7 3.585 1.008 2.777 - 1TET C7 8 3.641 0.880 2.803 - 1TET C8 9 3.589 0.791 2.900 - 1TET C9 10 3.476 0.826 2.971 - 1TET O2 11 3.425 0.736 3.059 - 1TET C10 12 3.285 0.748 3.095 - 1TET C11 13 3.404 0.947 2.938 - 1TET C12 14 3.459 1.031 2.841 - 1TET C13 15 3.765 0.847 2.737 - 1TET C14 16 3.873 0.925 2.765 - 1TET C15 17 3.996 0.908 2.699 - 1TET C16 18 4.005 0.813 2.597 - 1TET C17 19 3.893 0.731 2.564 - 1TET C18 20 3.778 0.749 2.639 - 1TET C19 21 3.898 0.634 2.446 - 1TET N1 22 3.800 0.678 2.349 - 1TET C20 23 3.861 0.493 2.486 - 1TET C21 24 3.632 1.247 2.732 - 1TET C22 25 3.674 1.353 2.648 - 1TET H1 26 3.728 1.164 2.363 - 1TET H2 27 3.688 0.980 2.528 - 1TET H3 28 3.634 0.695 2.925 - 1TET H4 29 3.244 0.661 3.149 - 1TET H5 30 3.230 0.767 3.003 - 1TET H6 31 3.278 0.834 3.162 - 1TET H7 32 3.318 0.982 2.993 - 1TET H8 33 3.406 1.125 2.830 - 1TET H9 34 3.866 1.004 2.839 - 1TET H10 35 4.077 0.978 2.716 - 1TET H11 36 4.089 0.798 2.531 - 1TET H12 37 3.691 0.687 2.621 - 1TET H13 38 3.998 0.646 2.404 - 1TET H14 39 3.718 0.730 2.382 - 1TET H15 40 3.908 0.460 2.578 - 1TET H16 41 3.883 0.420 2.409 - 1TET H17 42 3.752 0.491 2.501 - 1TET H18 43 3.600 1.274 2.833 - 1TET H19 44 3.667 1.455 2.680 - 2TET C23 45 3.823 0.701 2.216 - 2TET O3 46 3.923 0.665 2.158 - 2TET C24 47 3.712 0.753 2.132 - 2TET C25 48 3.712 0.720 1.993 - 2TET C26 49 3.617 0.775 1.912 - 2TET C27 50 3.515 0.858 1.956 - 2TET C28 51 3.413 0.907 1.862 - 2TET C29 52 3.276 0.919 1.897 - 2TET C30 53 3.180 0.968 1.795 - 2TET C31 54 3.220 1.010 1.665 - 2TET O4 55 3.130 1.056 1.576 - 2TET C32 56 2.998 1.003 1.557 - 2TET C33 57 3.356 0.984 1.635 - 2TET C34 58 3.448 0.940 1.729 - 2TET C35 59 3.222 0.887 2.029 - 2TET C36 60 3.174 0.986 2.115 - 2TET C37 61 3.131 0.946 2.243 - 2TET C38 62 3.146 0.814 2.285 - 2TET C39 63 3.191 0.713 2.200 - 2TET C40 64 3.228 0.753 2.073 - 2TET C41 65 3.206 0.568 2.245 - 2TET N2 66 3.345 0.528 2.223 - 2TET C42 67 3.107 0.483 2.170 - 2TET C43 68 3.522 0.898 2.091 - 2TET C44 69 3.617 0.841 2.179 - 2TET H20 70 3.790 0.653 1.957 - 2TET H21 71 3.621 0.751 1.805 - 2TET H22 72 3.077 0.980 1.826 - 2TET H23 73 2.942 1.021 1.649 - 2TET H24 74 3.000 0.897 1.532 - 2TET H25 75 2.953 1.049 1.469 - 2TET H26 76 3.385 1.008 1.533 - 2TET H27 77 3.545 0.922 1.683 - 2TET H28 78 3.178 1.090 2.088 - 2TET H29 79 3.090 1.020 2.311 - 2TET H30 80 3.129 0.789 2.389 - 2TET H31 81 3.260 0.675 2.004 - 2TET H32 82 3.183 0.562 2.351 - 2TET H33 83 3.387 0.580 2.147 - 2TET H34 84 3.104 0.383 2.214 - 2TET H35 85 3.140 0.463 2.067 - 2TET H36 86 3.004 0.521 2.167 - 2TET H37 87 3.455 0.972 2.134 - 2TET H38 88 3.620 0.882 2.280 - 3TET C45 89 3.416 0.443 2.306 - 3TET O5 90 3.368 0.420 2.411 - 3TET C46 91 3.539 0.380 2.258 - 3TET C47 92 3.596 0.269 2.323 - 3TET C48 93 3.716 0.212 2.284 - 3TET C49 94 3.775 0.258 2.167 - 3TET C50 95 3.895 0.199 2.110 - 3TET C51 96 3.907 0.058 2.096 - 3TET C52 97 4.018 0.011 2.028 - 3TET C53 98 4.114 0.098 1.977 - 3TET O6 99 4.225 0.062 1.906 - 3TET C54 100 4.221 -0.061 1.831 - 3TET C55 101 4.110 0.231 2.009 - 3TET C56 102 3.998 0.279 2.067 - 3TET C57 103 3.812 -0.039 2.148 - 3TET C58 104 3.706 -0.082 2.073 - 3TET C59 105 3.612 -0.174 2.117 - 3TET C60 106 3.626 -0.224 2.244 - 3TET C61 107 3.736 -0.192 2.321 - 3TET C62 108 3.830 -0.102 2.269 - 3TET C63 109 3.758 -0.256 2.458 - 3TET N3 110 3.767 -0.153 2.567 - 3TET C64 111 3.888 -0.338 2.453 - 3TET C65 112 3.722 0.364 2.093 - 3TET C66 113 3.599 0.420 2.136 - 3TET H39 114 3.559 0.231 2.418 - 3TET H40 115 3.764 0.138 2.347 - 3TET H41 116 4.027 -0.097 2.019 - 3TET H42 117 4.124 -0.071 1.780 - 3TET H43 118 4.244 -0.153 1.886 - 3TET H44 119 4.298 -0.056 1.753 - 3TET H45 120 4.187 0.300 1.979 - 3TET H46 121 3.995 0.387 2.080 - 3TET H47 122 3.695 -0.052 1.969 - 3TET H48 123 3.524 -0.200 2.058 - 3TET H49 124 3.555 -0.291 2.290 - 3TET H50 125 3.913 -0.070 2.331 - 3TET H51 126 3.675 -0.322 2.483 - 3TET H52 127 3.829 -0.073 2.561 - 3TET H53 128 3.912 -0.385 2.549 - 3TET H54 129 3.974 -0.278 2.421 - 3TET H55 130 3.869 -0.412 2.373 - 3TET H56 131 3.775 0.401 2.006 - 3TET H57 132 3.554 0.495 2.074 - 4TET C67 133 3.656 -0.125 2.644 - 4TET O7 134 3.568 -0.212 2.651 - 4TET C68 135 3.655 -0.002 2.724 - 4TET C69 136 3.598 -0.005 2.850 - 4TET C70 137 3.618 0.105 2.932 - 4TET C71 138 3.676 0.226 2.895 - 4TET C72 139 3.665 0.338 2.996 - 4TET C73 140 3.770 0.425 3.020 - 4TET C74 141 3.760 0.517 3.119 - 4TET C75 142 3.651 0.531 3.202 - 4TET O8 143 3.656 0.616 3.313 - 4TET C76 144 3.565 0.598 3.424 - 4TET C77 145 3.541 0.445 3.177 - 4TET C78 146 3.554 0.347 3.077 - 4TET C79 147 3.900 0.416 2.946 - 4TET C80 148 3.969 0.533 2.908 - 4TET C81 149 4.095 0.529 2.843 - 4TET C82 150 4.158 0.405 2.813 - 4TET C83 151 4.097 0.287 2.855 - 4TET C84 152 3.968 0.295 2.921 - 4TET C85 153 4.160 0.156 2.837 - 4TET N4 154 4.087 0.074 2.735 - 4TET C86 155 4.177 0.082 2.976 - 4TET C87 156 3.730 0.230 2.766 - 4TET C88 157 3.726 0.116 2.685 - 4TET H58 158 3.556 -0.097 2.892 - 4TET H59 159 3.575 0.106 3.033 - 4TET H60 160 3.849 0.573 3.147 - 4TET H61 161 3.464 0.622 3.391 - 4TET H62 162 3.587 0.669 3.504 - 4TET H63 163 3.568 0.494 3.460 - 4TET H64 164 3.452 0.448 3.239 - 4TET H65 165 3.473 0.275 3.075 - 4TET H66 166 3.922 0.631 2.916 - 4TET H67 167 4.152 0.621 2.830 - 4TET H68 168 4.258 0.402 2.770 - 4TET H69 169 3.922 0.203 2.955 - 4TET H70 170 4.258 0.171 2.792 - 4TET H71 171 4.006 0.017 2.762 - 4TET H72 172 4.081 0.038 3.004 - 4TET H73 173 4.199 0.162 3.048 - 4TET H74 174 4.264 0.015 2.971 - 4TET H75 175 3.771 0.322 2.725 - 4TET H76 176 3.767 0.118 2.585 - 5CAP C89 177 3.724 1.665 2.361 - 5CAP O9 178 3.674 1.560 2.450 - 5CAP H77 179 3.675 1.654 2.263 - 5CAP H78 180 3.833 1.675 2.361 - 5CAP H79 181 3.687 1.760 2.400 - 6CAP C90 182 4.233 0.052 2.327 - 6CAP C91 183 4.245 0.172 2.427 - 6CAP C92 184 4.155 0.288 2.401 - 6CAP C93 185 4.388 0.222 2.442 - 6CAP O10 186 4.219 0.135 2.566 - 6CAP C94 187 4.101 0.080 2.600 - 6CAP O11 188 4.005 0.044 2.530 - 6CAP H80 189 4.300 0.056 2.240 - 6CAP H81 190 4.130 0.042 2.291 - 6CAP H82 191 4.250 -0.039 2.384 - 6CAP H83 192 4.052 0.256 2.382 - 6CAP H84 193 4.195 0.351 2.321 - 6CAP H85 194 4.152 0.351 2.490 - 6CAP H86 195 4.463 0.153 2.481 - 6CAP H87 196 4.428 0.254 2.344 - 6CAP H88 197 4.388 0.312 2.504 - 4.32194 4.32194 4.32194 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272000.0 - 197 - 1TET C1 1 3.807 0.966 2.041 - 1TET O1 2 3.727 0.956 1.952 - 1TET C2 3 3.768 1.051 2.154 - 1TET C3 4 3.865 1.100 2.245 - 1TET C4 5 3.832 1.182 2.352 - 1TET C5 6 3.694 1.199 2.386 - 1TET C6 7 3.656 1.276 2.503 - 1TET C7 8 3.703 1.253 2.635 - 1TET C8 9 3.659 1.334 2.744 - 1TET C9 10 3.560 1.431 2.722 - 1TET O2 11 3.518 1.509 2.823 - 1TET C10 12 3.516 1.458 2.958 - 1TET C11 13 3.510 1.456 2.599 - 1TET C12 14 3.559 1.384 2.490 - 1TET C13 15 3.797 1.148 2.670 - 1TET C14 16 3.909 1.179 2.749 - 1TET C15 17 3.994 1.073 2.785 - 1TET C16 18 3.962 0.945 2.750 - 1TET C17 19 3.845 0.907 2.680 - 1TET C18 20 3.761 1.017 2.639 - 1TET C19 21 3.808 0.764 2.643 - 1TET N1 22 3.708 0.762 2.534 - 1TET C20 23 3.756 0.695 2.769 - 1TET C21 24 3.597 1.144 2.307 - 1TET C22 25 3.633 1.069 2.195 - 1TET H1 26 3.970 1.081 2.222 - 1TET H2 27 3.911 1.221 2.415 - 1TET H3 28 3.710 1.309 2.837 - 1TET H4 29 3.601 1.501 3.012 - 1TET H5 30 3.505 1.350 2.955 - 1TET H6 31 3.428 1.495 3.009 - 1TET H7 32 3.443 1.540 2.587 - 1TET H8 33 3.505 1.404 2.399 - 1TET H9 34 3.940 1.281 2.768 - 1TET H10 35 4.087 1.100 2.834 - 1TET H11 36 4.036 0.867 2.763 - 1TET H12 37 3.665 0.996 2.593 - 1TET H13 38 3.899 0.714 2.612 - 1TET H14 39 3.615 0.733 2.562 - 1TET H15 40 3.830 0.699 2.849 - 1TET H16 41 3.728 0.592 2.744 - 1TET H17 42 3.664 0.738 2.812 - 1TET H18 43 3.490 1.161 2.320 - 1TET H19 44 3.553 1.034 2.128 - 2TET C23 45 3.736 0.749 2.403 - 2TET O3 46 3.857 0.756 2.362 - 2TET C24 47 3.631 0.743 2.303 - 2TET C25 48 3.646 0.683 2.175 - 2TET C26 49 3.543 0.682 2.079 - 2TET C27 50 3.423 0.749 2.107 - 2TET C28 51 3.312 0.739 2.005 - 2TET C29 52 3.182 0.696 2.033 - 2TET C30 53 3.088 0.695 1.932 - 2TET C31 54 3.113 0.738 1.805 - 2TET O4 55 3.000 0.756 1.726 - 2TET C32 56 3.013 0.842 1.614 - 2TET C33 57 3.244 0.765 1.766 - 2TET C34 58 3.341 0.763 1.871 - 2TET C35 59 3.135 0.660 2.169 - 2TET C36 60 3.015 0.712 2.216 - 2TET C37 61 2.981 0.691 2.351 - 2TET C38 62 3.061 0.602 2.429 - 2TET C39 63 3.167 0.531 2.378 - 2TET C40 64 3.206 0.562 2.244 - 2TET C41 65 3.244 0.429 2.463 - 2TET N2 66 3.370 0.395 2.394 - 2TET C42 67 3.163 0.297 2.486 - 2TET C43 68 3.411 0.815 2.232 - 2TET C44 69 3.510 0.803 2.324 - 2TET H20 70 3.738 0.634 2.145 - 2TET H21 71 3.561 0.634 1.983 - 2TET H22 72 2.990 0.650 1.949 - 2TET H23 73 3.086 0.808 1.539 - 2TET H24 74 3.044 0.941 1.647 - 2TET H25 75 2.914 0.843 1.567 - 2TET H26 76 3.278 0.791 1.667 - 2TET H27 77 3.443 0.793 1.844 - 2TET H28 78 2.949 0.780 2.164 - 2TET H29 79 2.894 0.732 2.401 - 2TET H30 80 3.036 0.598 2.535 - 2TET H31 81 3.290 0.520 2.190 - 2TET H32 82 3.266 0.468 2.563 - 2TET H33 83 3.365 0.333 2.314 - 2TET H34 84 3.065 0.327 2.524 - 2TET H35 85 3.209 0.227 2.556 - 2TET H36 86 3.149 0.249 2.388 - 2TET H37 87 3.326 0.869 2.272 - 2TET H38 88 3.498 0.851 2.421 - 3TET C45 89 3.496 0.437 2.433 - 3TET O5 90 3.502 0.502 2.538 - 3TET C46 91 3.616 0.411 2.360 - 3TET C47 92 3.604 0.356 2.225 - 3TET C48 93 3.722 0.326 2.150 - 3TET C49 94 3.847 0.360 2.213 - 3TET C50 95 3.964 0.356 2.123 - 3TET C51 96 4.008 0.243 2.051 - 3TET C52 97 4.112 0.259 1.957 - 3TET C53 98 4.177 0.385 1.942 - 3TET O6 99 4.280 0.416 1.854 - 3TET C54 100 4.360 0.314 1.799 - 3TET C55 101 4.135 0.489 2.024 - 3TET C56 102 4.028 0.480 2.109 - 3TET C57 103 3.936 0.114 2.049 - 3TET C58 104 3.891 0.061 1.929 - 3TET C59 105 3.816 -0.062 1.932 - 3TET C60 106 3.793 -0.126 2.052 - 3TET C61 107 3.837 -0.075 2.170 - 3TET C62 108 3.907 0.044 2.169 - 3TET C63 109 3.815 -0.150 2.303 - 3TET N3 110 3.793 -0.055 2.407 - 3TET C64 111 3.934 -0.237 2.340 - 3TET C65 112 3.855 0.414 2.345 - 3TET C66 113 3.740 0.441 2.419 - 3TET H39 114 3.511 0.327 2.180 - 3TET H40 115 3.725 0.294 2.047 - 3TET H41 116 4.157 0.177 1.904 - 3TET H42 117 4.432 0.355 1.728 - 3TET H43 118 4.295 0.240 1.751 - 3TET H44 119 4.417 0.260 1.877 - 3TET H45 120 4.185 0.586 2.025 - 3TET H46 121 3.995 0.566 2.166 - 3TET H47 122 3.917 0.103 1.832 - 3TET H48 123 3.779 -0.116 1.845 - 3TET H49 124 3.732 -0.217 2.047 - 3TET H50 125 3.946 0.084 2.262 - 3TET H51 126 3.728 -0.215 2.287 - 3TET H52 127 3.874 -0.015 2.451 - 3TET H53 128 3.913 -0.292 2.432 - 3TET H54 129 4.019 -0.171 2.363 - 3TET H55 130 3.956 -0.313 2.264 - 3TET H56 131 3.947 0.450 2.390 - 3TET H57 132 3.747 0.477 2.521 - 4TET C67 133 3.666 -0.030 2.462 - 4TET O7 134 3.575 -0.094 2.415 - 4TET C68 135 3.649 0.061 2.576 - 4TET C69 136 3.742 0.157 2.604 - 4TET C70 137 3.723 0.249 2.708 - 4TET C71 138 3.607 0.246 2.783 - 4TET C72 139 3.580 0.341 2.894 - 4TET C73 140 3.682 0.366 2.992 - 4TET C74 141 3.648 0.461 3.096 - 4TET C75 142 3.521 0.521 3.101 - 4TET O8 143 3.489 0.602 3.204 - 4TET C76 144 3.361 0.657 3.223 - 4TET C77 145 3.425 0.480 3.004 - 4TET C78 146 3.453 0.397 2.902 - 4TET C79 147 3.820 0.306 2.986 - 4TET C80 148 3.937 0.385 2.983 - 4TET C81 149 4.064 0.328 2.975 - 4TET C82 150 4.074 0.191 2.966 - 4TET C83 151 3.964 0.107 2.978 - 4TET C84 152 3.836 0.170 2.990 - 4TET C85 153 3.984 -0.044 2.974 - 4TET N4 154 3.956 -0.059 2.831 - 4TET C86 155 3.898 -0.142 3.061 - 4TET C87 156 3.509 0.154 2.751 - 4TET C88 157 3.528 0.061 2.650 - 4TET H58 158 3.834 0.157 2.546 - 4TET H59 159 3.802 0.322 2.725 - 4TET H60 160 3.720 0.487 3.174 - 4TET H61 161 3.342 0.716 3.134 - 4TET H62 162 3.362 0.718 3.314 - 4TET H63 163 3.288 0.575 3.234 - 4TET H64 164 3.322 0.514 3.012 - 4TET H65 165 3.378 0.378 2.826 - 4TET H66 166 3.927 0.493 2.971 - 4TET H67 167 4.154 0.388 2.973 - 4TET H68 168 4.173 0.148 2.953 - 4TET H69 169 3.747 0.106 2.992 - 4TET H70 170 4.088 -0.067 2.998 - 4TET H71 171 3.858 -0.050 2.803 - 4TET H72 172 3.905 -0.112 3.167 - 4TET H73 173 3.946 -0.240 3.055 - 4TET H74 174 3.795 -0.141 3.026 - 4TET H75 175 3.420 0.137 2.810 - 4TET H76 176 3.452 -0.014 2.631 - 5CAP C89 177 3.959 0.821 1.933 - 5CAP O9 178 3.935 0.909 2.041 - 5CAP H77 179 3.959 0.868 1.835 - 5CAP H78 180 3.882 0.745 1.940 - 5CAP H79 181 4.056 0.772 1.951 - 6CAP C90 182 4.300 -0.067 2.539 - 6CAP C91 183 4.269 0.027 2.660 - 6CAP C92 184 4.231 0.164 2.600 - 6CAP C93 185 4.397 0.043 2.755 - 6CAP O10 186 4.182 -0.034 2.750 - 6CAP C94 187 4.043 -0.037 2.728 - 6CAP O11 188 3.995 -0.050 2.618 - 6CAP H80 189 4.377 -0.025 2.474 - 6CAP H81 190 4.205 -0.069 2.484 - 6CAP H82 191 4.331 -0.166 2.571 - 6CAP H83 192 4.209 0.239 2.677 - 6CAP H84 193 4.141 0.163 2.537 - 6CAP H85 194 4.320 0.195 2.543 - 6CAP H86 195 4.437 -0.057 2.775 - 6CAP H87 196 4.475 0.103 2.706 - 6CAP H88 197 4.367 0.085 2.851 - 4.33275 4.33275 4.33275 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284000.0 - 197 - 1TET C1 1 3.288 1.143 2.553 - 1TET O1 2 3.271 1.208 2.653 - 1TET C2 3 3.396 1.052 2.567 - 1TET C3 4 3.474 1.010 2.454 - 1TET C4 5 3.584 0.934 2.461 - 1TET C5 6 3.647 0.912 2.586 - 1TET C6 7 3.777 0.847 2.598 - 1TET C7 8 3.886 0.878 2.517 - 1TET C8 9 4.004 0.802 2.528 - 1TET C9 10 4.025 0.703 2.626 - 1TET O2 11 4.152 0.652 2.638 - 1TET C10 12 4.172 0.528 2.709 - 1TET C11 13 3.919 0.681 2.715 - 1TET C12 14 3.796 0.749 2.697 - 1TET C13 15 3.876 0.970 2.404 - 1TET C14 16 3.881 1.104 2.432 - 1TET C15 17 3.860 1.189 2.323 - 1TET C16 18 3.826 1.151 2.199 - 1TET C17 19 3.821 1.013 2.171 - 1TET C18 20 3.847 0.919 2.273 - 1TET C19 21 3.792 0.967 2.027 - 1TET N1 22 3.650 0.922 2.018 - 1TET C20 23 3.891 0.859 1.981 - 1TET C21 24 3.566 0.946 2.700 - 1TET C22 25 3.443 1.019 2.693 - 1TET H1 26 3.435 1.032 2.354 - 1TET H2 27 3.630 0.900 2.368 - 1TET H3 28 4.087 0.819 2.460 - 1TET H4 29 4.175 0.549 2.817 - 1TET H5 30 4.268 0.482 2.683 - 1TET H6 31 4.101 0.450 2.681 - 1TET H7 32 3.934 0.608 2.795 - 1TET H8 33 3.715 0.718 2.762 - 1TET H9 34 3.895 1.134 2.535 - 1TET H10 35 3.864 1.297 2.341 - 1TET H11 36 3.803 1.218 2.117 - 1TET H12 37 3.833 0.814 2.253 - 1TET H13 38 3.807 1.049 1.957 - 1TET H14 39 3.630 0.827 2.052 - 1TET H15 40 3.869 0.826 1.879 - 1TET H16 41 3.887 0.765 2.037 - 1TET H17 42 3.992 0.897 1.975 - 1TET H18 43 3.604 0.916 2.797 - 1TET H19 44 3.406 1.045 2.792 - 2TET C23 45 3.541 1.004 1.996 - 2TET O3 46 3.565 1.121 1.952 - 2TET C24 47 3.404 0.959 2.013 - 2TET C25 48 3.361 0.827 1.985 - 2TET C26 49 3.233 0.782 2.019 - 2TET C27 50 3.149 0.863 2.085 - 2TET C28 51 3.021 0.814 2.136 - 2TET C29 52 2.997 0.691 2.211 - 2TET C30 53 2.863 0.668 2.258 - 2TET C31 54 2.756 0.755 2.237 - 2TET O4 55 2.632 0.720 2.287 - 2TET C32 56 2.512 0.801 2.262 - 2TET C33 57 2.781 0.865 2.158 - 2TET C34 58 2.910 0.897 2.110 - 2TET C35 59 3.107 0.599 2.254 - 2TET C36 60 3.076 0.465 2.270 - 2TET C37 61 3.165 0.379 2.331 - 2TET C38 62 3.290 0.427 2.372 - 2TET C39 63 3.317 0.563 2.371 - 2TET C40 64 3.226 0.651 2.304 - 2TET C41 65 3.432 0.630 2.437 - 2TET N2 66 3.564 0.567 2.406 - 2TET C42 67 3.403 0.635 2.578 - 2TET C43 68 3.190 0.991 2.121 - 2TET C44 69 3.311 1.043 2.081 - 2TET H20 70 3.426 0.754 1.938 - 2TET H21 71 3.205 0.681 1.992 - 2TET H22 72 2.848 0.579 2.319 - 2TET H23 73 2.512 0.831 2.157 - 2TET H24 74 2.506 0.888 2.327 - 2TET H25 75 2.423 0.739 2.275 - 2TET H26 76 2.698 0.933 2.141 - 2TET H27 77 2.923 0.989 2.054 - 2TET H28 78 2.983 0.418 2.239 - 2TET H29 79 3.138 0.274 2.347 - 2TET H30 80 3.360 0.361 2.422 - 2TET H31 81 3.247 0.758 2.299 - 2TET H32 82 3.435 0.733 2.403 - 2TET H33 83 3.613 0.519 2.482 - 2TET H34 84 3.319 0.702 2.595 - 2TET H35 85 3.494 0.667 2.630 - 2TET H36 86 3.376 0.539 2.625 - 2TET H37 87 3.122 1.039 2.191 - 2TET H38 88 3.337 1.144 2.112 - 3TET C45 89 3.631 0.591 2.289 - 3TET O5 90 3.589 0.647 2.187 - 3TET C46 91 3.758 0.522 2.274 - 3TET C47 92 3.849 0.519 2.377 - 3TET C48 93 3.977 0.464 2.372 - 3TET C49 94 4.020 0.410 2.245 - 3TET C50 95 4.147 0.343 2.224 - 3TET C51 96 4.155 0.219 2.152 - 3TET C52 97 4.277 0.167 2.121 - 3TET C53 98 4.398 0.231 2.171 - 3TET O6 99 4.520 0.167 2.143 - 3TET C54 100 4.644 0.236 2.157 - 3TET C55 101 4.388 0.337 2.254 - 3TET C56 102 4.262 0.396 2.280 - 3TET C57 103 4.044 0.132 2.095 - 3TET C58 104 4.047 0.061 1.981 - 3TET C59 105 3.949 -0.033 1.944 - 3TET C60 106 3.842 -0.055 2.029 - 3TET C61 107 3.829 0.021 2.151 - 3TET C62 108 3.939 0.105 2.182 - 3TET C63 109 3.712 0.002 2.248 - 3TET N3 110 3.715 0.094 2.359 - 3TET C64 111 3.713 -0.141 2.308 - 3TET C65 112 3.929 0.417 2.143 - 3TET C66 113 3.804 0.470 2.154 - 3TET H39 114 3.814 0.554 2.474 - 3TET H40 115 4.041 0.452 2.459 - 3TET H41 116 4.282 0.072 2.069 - 3TET H42 117 4.654 0.319 2.087 - 3TET H43 118 4.725 0.169 2.127 - 3TET H44 119 4.665 0.268 2.260 - 3TET H45 120 4.473 0.392 2.293 - 3TET H46 121 4.266 0.493 2.329 - 3TET H47 122 4.119 0.087 1.903 - 3TET H48 123 3.956 -0.080 1.847 - 3TET H49 124 3.762 -0.124 2.002 - 3TET H50 125 3.934 0.174 2.266 - 3TET H51 126 3.621 0.014 2.190 - 3TET H52 127 3.799 0.086 2.415 - 3TET H53 128 3.622 -0.161 2.363 - 3TET H54 129 3.796 -0.151 2.378 - 3TET H55 130 3.723 -0.216 2.230 - 3TET H56 131 3.958 0.380 2.046 - 3TET H57 132 3.737 0.480 2.068 - 4TET C67 133 3.607 0.157 2.417 - 4TET O7 134 3.492 0.146 2.373 - 4TET C68 135 3.631 0.234 2.540 - 4TET C69 136 3.522 0.266 2.624 - 4TET C70 137 3.543 0.334 2.743 - 4TET C71 138 3.664 0.387 2.771 - 4TET C72 139 3.678 0.470 2.889 - 4TET C73 140 3.787 0.453 2.979 - 4TET C74 141 3.788 0.545 3.093 - 4TET C75 142 3.700 0.651 3.111 - 4TET O8 143 3.697 0.727 3.225 - 4TET C76 144 3.810 0.815 3.226 - 4TET C77 145 3.599 0.660 3.020 - 4TET C78 146 3.584 0.566 2.916 - 4TET C79 147 3.893 0.352 2.973 - 4TET C80 148 4.029 0.387 3.006 - 4TET C81 149 4.124 0.287 3.002 - 4TET C82 150 4.091 0.152 2.973 - 4TET C83 151 3.956 0.117 2.948 - 4TET C84 152 3.860 0.219 2.956 - 4TET C85 153 3.929 -0.026 2.896 - 4TET N4 154 3.887 -0.021 2.754 - 4TET C86 155 3.814 -0.089 2.968 - 4TET C87 156 3.770 0.348 2.690 - 4TET C88 157 3.754 0.276 2.575 - 4TET H58 158 3.423 0.238 2.588 - 4TET H59 159 3.456 0.356 2.803 - 4TET H60 160 3.863 0.538 3.172 - 4TET H61 161 3.806 0.866 3.323 - 4TET H62 162 3.797 0.897 3.153 - 4TET H63 163 3.908 0.773 3.205 - 4TET H64 164 3.519 0.731 3.041 - 4TET H65 165 3.496 0.579 2.855 - 4TET H66 166 4.053 0.490 3.030 - 4TET H67 167 4.224 0.317 3.032 - 4TET H68 168 4.168 0.077 2.963 - 4TET H69 169 3.758 0.185 2.944 - 4TET H70 170 4.015 -0.090 2.916 - 4TET H71 171 3.815 0.049 2.736 - 4TET H72 172 3.811 -0.058 3.072 - 4TET H73 173 3.824 -0.198 2.961 - 4TET H74 174 3.720 -0.060 2.921 - 4TET H75 175 3.873 0.379 2.708 - 4TET H76 176 3.840 0.257 2.510 - 5CAP C89 177 3.115 1.255 2.430 - 5CAP O9 178 3.202 1.139 2.443 - 5CAP H77 179 3.067 1.256 2.332 - 5CAP H78 180 3.179 1.342 2.443 - 5CAP H79 181 3.032 1.260 2.501 - 6CAP C90 182 4.220 0.068 2.496 - 6CAP C91 183 4.195 -0.072 2.560 - 6CAP C92 184 4.324 -0.114 2.623 - 6CAP C93 185 4.167 -0.172 2.444 - 6CAP O10 186 4.098 -0.069 2.667 - 6CAP C94 187 3.975 -0.022 2.649 - 6CAP O11 188 3.925 0.022 2.547 - 6CAP H80 189 4.217 0.146 2.572 - 6CAP H81 190 4.132 0.085 2.432 - 6CAP H82 191 4.316 0.079 2.445 - 6CAP H83 192 4.319 -0.205 2.684 - 6CAP H84 193 4.366 -0.042 2.694 - 6CAP H85 194 4.404 -0.132 2.551 - 6CAP H86 195 4.142 -0.274 2.476 - 6CAP H87 196 4.078 -0.134 2.394 - 6CAP H88 197 4.249 -0.175 2.372 - 4.31587 4.31587 4.31587 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290000.0 - 197 - 1TET C1 1 3.884 0.954 2.984 - 1TET O1 2 4.000 0.928 3.024 - 1TET C2 3 3.860 1.046 2.871 - 1TET C3 4 3.735 1.092 2.837 - 1TET C4 5 3.712 1.169 2.726 - 1TET C5 6 3.820 1.213 2.651 - 1TET C6 7 3.792 1.303 2.540 - 1TET C7 8 3.837 1.285 2.406 - 1TET C8 9 3.794 1.371 2.308 - 1TET C9 10 3.712 1.479 2.335 - 1TET O2 11 3.674 1.574 2.246 - 1TET C10 12 3.674 1.534 2.108 - 1TET C11 13 3.671 1.505 2.465 - 1TET C12 14 3.716 1.418 2.573 - 1TET C13 15 3.922 1.177 2.361 - 1TET C14 16 4.036 1.207 2.281 - 1TET C15 17 4.122 1.109 2.230 - 1TET C16 18 4.096 0.977 2.264 - 1TET C17 19 3.992 0.935 2.342 - 1TET C18 20 3.900 1.038 2.390 - 1TET C19 21 3.972 0.785 2.375 - 1TET N1 22 3.834 0.741 2.338 - 1TET C20 23 3.986 0.763 2.529 - 1TET C21 24 3.948 1.168 2.685 - 1TET C22 25 3.970 1.083 2.790 - 1TET H1 26 3.649 1.069 2.901 - 1TET H2 27 3.608 1.198 2.710 - 1TET H3 28 3.820 1.355 2.204 - 1TET H4 29 3.627 1.613 2.048 - 1TET H5 30 3.618 1.442 2.091 - 1TET H6 31 3.776 1.532 2.067 - 1TET H7 32 3.628 1.598 2.500 - 1TET H8 33 3.691 1.447 2.674 - 1TET H9 34 4.060 1.302 2.236 - 1TET H10 35 4.203 1.137 2.163 - 1TET H11 36 4.163 0.899 2.225 - 1TET H12 37 3.819 1.008 2.455 - 1TET H13 38 4.042 0.734 2.310 - 1TET H14 39 3.759 0.740 2.407 - 1TET H15 40 3.926 0.833 2.588 - 1TET H16 41 4.092 0.785 2.543 - 1TET H17 42 3.970 0.658 2.557 - 1TET H18 43 4.026 1.209 2.624 - 1TET H19 44 4.069 1.040 2.802 - 2TET C23 45 3.793 0.714 2.211 - 2TET O3 46 3.874 0.698 2.114 - 2TET C24 47 3.647 0.699 2.180 - 2TET C25 48 3.548 0.756 2.257 - 2TET C26 49 3.407 0.753 2.221 - 2TET C27 50 3.370 0.695 2.099 - 2TET C28 51 3.226 0.685 2.068 - 2TET C29 52 3.119 0.665 2.161 - 2TET C30 53 2.984 0.671 2.119 - 2TET C31 54 2.950 0.711 1.989 - 2TET O4 55 2.816 0.718 1.959 - 2TET C32 56 2.782 0.790 1.839 - 2TET C33 57 3.061 0.735 1.900 - 2TET C34 58 3.192 0.725 1.941 - 2TET C35 59 3.142 0.630 2.307 - 2TET C36 60 3.065 0.690 2.406 - 2TET C37 61 3.071 0.642 2.527 - 2TET C38 62 3.163 0.545 2.569 - 2TET C39 63 3.241 0.479 2.477 - 2TET C40 64 3.230 0.524 2.340 - 2TET C41 65 3.341 0.372 2.514 - 2TET N2 66 3.449 0.354 2.413 - 2TET C42 67 3.263 0.241 2.542 - 2TET C43 68 3.472 0.641 2.014 - 2TET C44 69 3.607 0.639 2.058 - 2TET H20 70 3.577 0.812 2.345 - 2TET H21 71 3.336 0.788 2.296 - 2TET H22 72 2.904 0.647 2.187 - 2TET H23 73 2.810 0.731 1.752 - 2TET H24 74 2.830 0.888 1.839 - 2TET H25 75 2.676 0.812 1.837 - 2TET H26 76 3.034 0.766 1.799 - 2TET H27 77 3.273 0.744 1.872 - 2TET H28 78 2.999 0.768 2.372 - 2TET H29 79 3.009 0.690 2.603 - 2TET H30 80 3.169 0.517 2.673 - 2TET H31 81 3.283 0.475 2.259 - 2TET H32 82 3.386 0.404 2.607 - 2TET H33 83 3.430 0.279 2.346 - 2TET H34 84 3.198 0.248 2.629 - 2TET H35 85 3.334 0.163 2.567 - 2TET H36 86 3.205 0.207 2.454 - 2TET H37 87 3.448 0.599 1.918 - 2TET H38 88 3.680 0.596 1.990 - 3TET C45 89 3.569 0.425 2.404 - 3TET O5 90 3.596 0.506 2.484 - 3TET C46 91 3.666 0.384 2.299 - 3TET C47 92 3.621 0.316 2.179 - 3TET C48 93 3.721 0.275 2.089 - 3TET C49 94 3.855 0.293 2.107 - 3TET C50 95 3.953 0.252 2.004 - 3TET C51 96 3.957 0.124 1.943 - 3TET C52 97 4.041 0.104 1.825 - 3TET C53 98 4.122 0.200 1.777 - 3TET O6 99 4.201 0.168 1.673 - 3TET C54 100 4.333 0.227 1.674 - 3TET C55 101 4.122 0.326 1.837 - 3TET C56 102 4.028 0.356 1.943 - 3TET C57 103 3.886 0.007 2.005 - 3TET C58 104 3.823 -0.084 1.921 - 3TET C59 105 3.771 -0.207 1.976 - 3TET C60 106 3.782 -0.223 2.114 - 3TET C61 107 3.855 -0.138 2.197 - 3TET C62 108 3.904 -0.014 2.142 - 3TET C63 109 3.875 -0.176 2.342 - 3TET N3 110 3.810 -0.079 2.429 - 3TET C64 111 4.028 -0.181 2.372 - 3TET C65 112 3.899 0.364 2.225 - 3TET C66 113 3.806 0.404 2.319 - 3TET H39 114 3.516 0.300 2.157 - 3TET H40 115 3.688 0.232 1.994 - 3TET H41 116 4.048 0.004 1.783 - 3TET H42 117 4.338 0.312 1.607 - 3TET H43 118 4.404 0.151 1.637 - 3TET H44 119 4.369 0.254 1.773 - 3TET H45 120 4.187 0.404 1.797 - 3TET H46 121 4.028 0.459 1.979 - 3TET H47 122 3.805 -0.068 1.814 - 3TET H48 123 3.713 -0.280 1.920 - 3TET H49 124 3.750 -0.317 2.158 - 3TET H50 125 3.960 0.052 2.208 - 3TET H51 126 3.835 -0.275 2.366 - 3TET H52 127 3.871 -0.012 2.475 - 3TET H53 128 4.073 -0.090 2.329 - 3TET H54 129 4.067 -0.265 2.315 - 3TET H55 130 4.050 -0.188 2.479 - 3TET H56 131 4.006 0.382 2.227 - 3TET H57 132 3.850 0.450 2.406 - 4TET C67 133 3.691 -0.103 2.493 - 4TET O7 134 3.624 -0.205 2.458 - 4TET C68 135 3.637 -0.010 2.596 - 4TET C69 136 3.561 -0.063 2.700 - 4TET C70 137 3.504 0.021 2.795 - 4TET C71 138 3.524 0.166 2.790 - 4TET C72 139 3.466 0.247 2.895 - 4TET C73 140 3.539 0.342 2.969 - 4TET C74 141 3.472 0.421 3.063 - 4TET C75 142 3.335 0.420 3.081 - 4TET O8 143 3.288 0.500 3.180 - 4TET C76 144 3.150 0.479 3.217 - 4TET C77 145 3.263 0.330 3.001 - 4TET C78 146 3.324 0.245 2.909 - 4TET C79 147 3.684 0.365 2.964 - 4TET C80 148 3.744 0.493 2.957 - 4TET C81 149 3.881 0.509 2.930 - 4TET C82 150 3.964 0.390 2.927 - 4TET C83 151 3.919 0.264 2.948 - 4TET C84 152 3.779 0.258 2.967 - 4TET C85 153 4.012 0.145 2.942 - 4TET N4 154 3.981 0.073 2.820 - 4TET C86 155 4.001 0.050 3.065 - 4TET C87 156 3.600 0.218 2.681 - 4TET C88 157 3.660 0.130 2.591 - 4TET H58 158 3.543 -0.169 2.713 - 4TET H59 159 3.440 -0.015 2.875 - 4TET H60 160 3.527 0.491 3.126 - 4TET H61 161 3.085 0.514 3.136 - 4TET H62 162 3.123 0.533 3.309 - 4TET H63 163 3.130 0.374 3.241 - 4TET H64 164 3.156 0.316 3.011 - 4TET H65 165 3.272 0.171 2.850 - 4TET H66 166 3.685 0.583 2.970 - 4TET H67 167 3.926 0.606 2.916 - 4TET H68 168 4.071 0.407 2.921 - 4TET H69 169 3.745 0.154 2.971 - 4TET H70 170 4.117 0.178 2.942 - 4TET H71 171 3.881 0.057 2.803 - 4TET H72 172 4.019 0.109 3.157 - 4TET H73 173 4.072 -0.032 3.059 - 4TET H74 174 3.903 0.005 3.079 - 4TET H75 175 3.625 0.324 2.683 - 4TET H76 176 3.722 0.170 2.511 - 5CAP C89 177 3.810 0.798 3.141 - 5CAP O9 178 3.772 0.884 3.030 - 5CAP H77 179 3.869 0.715 3.103 - 5CAP H78 180 3.719 0.755 3.183 - 5CAP H79 181 3.856 0.862 3.216 - 6CAP C90 182 4.082 0.374 2.559 - 6CAP C91 183 4.188 0.264 2.585 - 6CAP C92 184 4.312 0.344 2.615 - 6CAP C93 185 4.224 0.184 2.460 - 6CAP O10 186 4.160 0.176 2.698 - 6CAP C94 187 4.038 0.113 2.700 - 6CAP O11 188 3.976 0.078 2.602 - 6CAP H80 189 4.080 0.442 2.644 - 6CAP H81 190 3.983 0.333 2.539 - 6CAP H82 191 4.108 0.436 2.473 - 6CAP H83 192 4.303 0.410 2.702 - 6CAP H84 193 4.353 0.406 2.535 - 6CAP H85 194 4.386 0.269 2.641 - 6CAP H86 195 4.308 0.116 2.478 - 6CAP H87 196 4.141 0.119 2.431 - 6CAP H88 197 4.241 0.245 2.370 - 4.33348 4.33348 4.33348 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292000.0 - 197 - 1TET C1 1 3.571 1.057 2.029 - 1TET O1 2 3.457 1.046 1.987 - 1TET C2 3 3.599 1.112 2.163 - 1TET C3 4 3.493 1.146 2.247 - 1TET C4 5 3.517 1.200 2.377 - 1TET C5 6 3.649 1.225 2.423 - 1TET C6 7 3.670 1.294 2.555 - 1TET C7 8 3.782 1.260 2.632 - 1TET C8 9 3.800 1.334 2.750 - 1TET C9 10 3.714 1.436 2.798 - 1TET O2 11 3.744 1.481 2.925 - 1TET C10 12 3.675 1.594 2.976 - 1TET C11 13 3.603 1.465 2.712 - 1TET C12 14 3.584 1.397 2.596 - 1TET C13 15 3.867 1.136 2.618 - 1TET C14 16 4.006 1.150 2.627 - 1TET C15 17 4.086 1.037 2.615 - 1TET C16 18 4.023 0.908 2.599 - 1TET C17 19 3.888 0.888 2.594 - 1TET C18 20 3.811 1.009 2.606 - 1TET C19 21 3.830 0.752 2.574 - 1TET N1 22 3.716 0.752 2.482 - 1TET C20 23 3.779 0.680 2.701 - 1TET C21 24 3.754 1.189 2.339 - 1TET C22 25 3.729 1.129 2.214 - 1TET H1 26 3.388 1.149 2.219 - 1TET H2 27 3.433 1.223 2.440 - 1TET H3 28 3.882 1.304 2.816 - 1TET H4 29 3.722 1.624 3.070 - 1TET H5 30 3.569 1.578 2.991 - 1TET H6 31 3.681 1.679 2.907 - 1TET H7 32 3.530 1.539 2.741 - 1TET H8 33 3.500 1.430 2.535 - 1TET H9 34 4.056 1.246 2.634 - 1TET H10 35 4.190 1.036 2.645 - 1TET H11 36 4.083 0.818 2.603 - 1TET H12 37 3.703 0.998 2.609 - 1TET H13 38 3.913 0.689 2.540 - 1TET H14 39 3.627 0.720 2.520 - 1TET H15 40 3.693 0.731 2.744 - 1TET H16 41 3.855 0.673 2.779 - 1TET H17 42 3.753 0.577 2.672 - 1TET H18 43 3.854 1.196 2.377 - 1TET H19 44 3.820 1.108 2.158 - 2TET C23 45 3.725 0.778 2.342 - 2TET O3 46 3.837 0.771 2.292 - 2TET C24 47 3.601 0.783 2.262 - 2TET C25 48 3.600 0.729 2.132 - 2TET C26 49 3.483 0.710 2.062 - 2TET C27 50 3.362 0.751 2.117 - 2TET C28 51 3.242 0.745 2.035 - 2TET C29 52 3.109 0.701 2.085 - 2TET C30 53 2.999 0.701 1.998 - 2TET C31 54 3.012 0.742 1.865 - 2TET O4 55 2.907 0.741 1.780 - 2TET C32 56 2.930 0.693 1.643 - 2TET C33 57 3.141 0.771 1.812 - 2TET C34 58 3.250 0.781 1.897 - 2TET C35 59 3.091 0.635 2.211 - 2TET C36 60 2.987 0.684 2.296 - 2TET C37 61 2.959 0.622 2.420 - 2TET C38 62 3.040 0.525 2.461 - 2TET C39 63 3.150 0.482 2.385 - 2TET C40 64 3.174 0.533 2.256 - 2TET C41 65 3.236 0.366 2.445 - 2TET N2 66 3.362 0.361 2.370 - 2TET C42 67 3.167 0.230 2.417 - 2TET C43 68 3.360 0.812 2.246 - 2TET C44 69 3.476 0.821 2.323 - 2TET H20 70 3.695 0.703 2.088 - 2TET H21 71 3.490 0.667 1.962 - 2TET H22 72 2.899 0.670 2.028 - 2TET H23 73 2.834 0.678 1.593 - 2TET H24 74 2.973 0.592 1.647 - 2TET H25 75 2.994 0.756 1.580 - 2TET H26 76 3.153 0.800 1.709 - 2TET H27 77 3.345 0.817 1.859 - 2TET H28 78 2.931 0.767 2.258 - 2TET H29 79 2.879 0.656 2.484 - 2TET H30 80 3.011 0.473 2.552 - 2TET H31 81 3.247 0.494 2.185 - 2TET H32 82 3.253 0.389 2.551 - 2TET H33 83 3.361 0.308 2.283 - 2TET H34 84 3.077 0.225 2.478 - 2TET H35 85 3.224 0.139 2.443 - 2TET H36 86 3.138 0.238 2.311 - 2TET H37 87 3.266 0.845 2.286 - 2TET H38 88 3.474 0.862 2.424 - 3TET C45 89 3.481 0.415 2.412 - 3TET O5 90 3.488 0.489 2.509 - 3TET C46 91 3.596 0.402 2.326 - 3TET C47 92 3.721 0.434 2.372 - 3TET C48 93 3.832 0.426 2.286 - 3TET C49 94 3.824 0.392 2.149 - 3TET C50 95 3.952 0.372 2.074 - 3TET C51 96 3.988 0.250 2.017 - 3TET C52 97 4.117 0.247 1.958 - 3TET C53 98 4.199 0.354 1.934 - 3TET O6 99 4.311 0.338 1.855 - 3TET C54 100 4.429 0.413 1.895 - 3TET C55 101 4.165 0.471 2.003 - 3TET C56 102 4.047 0.478 2.075 - 3TET C57 103 3.905 0.121 2.019 - 3TET C58 104 3.896 0.040 1.902 - 3TET C59 105 3.851 -0.094 1.911 - 3TET C60 106 3.798 -0.146 2.032 - 3TET C61 107 3.808 -0.067 2.149 - 3TET C62 108 3.866 0.065 2.139 - 3TET C63 109 3.785 -0.130 2.281 - 3TET N3 110 3.770 -0.037 2.390 - 3TET C64 111 3.886 -0.240 2.313 - 3TET C65 112 3.695 0.358 2.104 - 3TET C66 113 3.587 0.367 2.187 - 3TET H39 114 3.748 0.462 2.474 - 3TET H40 115 3.930 0.440 2.329 - 3TET H41 116 4.149 0.149 1.924 - 3TET H42 117 4.409 0.516 1.864 - 3TET H43 118 4.518 0.382 1.838 - 3TET H44 119 4.450 0.404 2.002 - 3TET H45 120 4.228 0.559 2.002 - 3TET H46 121 4.024 0.567 2.133 - 3TET H47 122 3.928 0.089 1.811 - 3TET H48 123 3.844 -0.141 1.813 - 3TET H49 124 3.755 -0.246 2.039 - 3TET H50 125 3.878 0.121 2.231 - 3TET H51 126 3.691 -0.186 2.279 - 3TET H52 127 3.845 -0.034 2.459 - 3TET H53 128 3.878 -0.318 2.238 - 3TET H54 129 3.868 -0.296 2.406 - 3TET H55 130 3.985 -0.193 2.318 - 3TET H56 131 3.683 0.319 2.003 - 3TET H57 132 3.488 0.340 2.148 - 4TET C67 133 3.657 0.026 2.433 - 4TET O7 134 3.556 0.025 2.361 - 4TET C68 135 3.670 0.110 2.554 - 4TET C69 136 3.551 0.156 2.622 - 4TET C70 137 3.560 0.240 2.731 - 4TET C71 138 3.680 0.290 2.776 - 4TET C72 139 3.682 0.382 2.896 - 4TET C73 140 3.776 0.376 3.003 - 4TET C74 141 3.767 0.459 3.115 - 4TET C75 142 3.674 0.565 3.118 - 4TET O8 143 3.673 0.650 3.222 - 4TET C76 144 3.598 0.774 3.219 - 4TET C77 145 3.587 0.578 3.006 - 4TET C78 146 3.595 0.491 2.895 - 4TET C79 147 3.879 0.273 3.022 - 4TET C80 148 4.009 0.305 3.068 - 4TET C81 149 4.108 0.204 3.090 - 4TET C82 150 4.068 0.075 3.054 - 4TET C83 151 3.944 0.039 3.011 - 4TET C84 152 3.849 0.138 2.998 - 4TET C85 153 3.935 -0.101 2.956 - 4TET N4 154 3.925 -0.095 2.813 - 4TET C86 155 3.814 -0.181 3.015 - 4TET C87 156 3.799 0.253 2.706 - 4TET C88 157 3.792 0.163 2.600 - 4TET H58 158 3.454 0.119 2.589 - 4TET H59 159 3.471 0.267 2.787 - 4TET H60 160 3.830 0.454 3.203 - 4TET H61 161 3.591 0.807 3.115 - 4TET H62 162 3.649 0.857 3.269 - 4TET H63 163 3.495 0.762 3.255 - 4TET H64 164 3.513 0.655 3.003 - 4TET H65 165 3.526 0.502 2.812 - 4TET H66 166 4.039 0.407 3.090 - 4TET H67 167 4.207 0.234 3.125 - 4TET H68 168 4.147 0.002 3.068 - 4TET H69 169 3.755 0.100 2.961 - 4TET H70 170 4.027 -0.153 2.985 - 4TET H71 171 3.841 -0.055 2.772 - 4TET H72 172 3.805 -0.273 2.957 - 4TET H73 173 3.722 -0.124 2.997 - 4TET H74 174 3.824 -0.199 3.122 - 4TET H75 175 3.894 0.291 2.744 - 4TET H76 176 3.883 0.137 2.547 - 5CAP C89 177 3.674 0.979 1.827 - 5CAP O9 178 3.680 1.033 1.954 - 5CAP H77 179 3.639 1.055 1.756 - 5CAP H78 180 3.602 0.897 1.828 - 5CAP H79 181 3.775 0.949 1.798 - 6CAP C90 182 4.381 -0.106 2.831 - 6CAP C91 183 4.277 -0.062 2.734 - 6CAP C92 184 4.318 -0.110 2.596 - 6CAP C93 185 4.260 0.091 2.740 - 6CAP O10 186 4.158 -0.128 2.786 - 6CAP C94 187 4.035 -0.100 2.735 - 6CAP O11 188 4.009 -0.074 2.615 - 6CAP H80 189 4.468 -0.041 2.814 - 6CAP H81 190 4.399 -0.213 2.813 - 6CAP H82 191 4.342 -0.097 2.933 - 6CAP H83 192 4.413 -0.065 2.569 - 6CAP H84 193 4.242 -0.085 2.521 - 6CAP H85 194 4.320 -0.220 2.596 - 6CAP H86 195 4.352 0.140 2.705 - 6CAP H87 196 4.181 0.126 2.672 - 6CAP H88 197 4.245 0.126 2.842 - 4.32666 4.32666 4.32666 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296000.0 - 197 - 1TET C1 1 3.786 0.977 2.016 - 1TET O1 2 3.694 0.949 1.942 - 1TET C2 3 3.760 1.061 2.138 - 1TET C3 4 3.632 1.101 2.171 - 1TET C4 5 3.603 1.176 2.279 - 1TET C5 6 3.704 1.221 2.369 - 1TET C6 7 3.663 1.295 2.488 - 1TET C7 8 3.711 1.266 2.615 - 1TET C8 9 3.686 1.342 2.726 - 1TET C9 10 3.591 1.443 2.715 - 1TET O2 11 3.572 1.510 2.829 - 1TET C10 12 3.448 1.575 2.841 - 1TET C11 13 3.533 1.474 2.590 - 1TET C12 14 3.569 1.401 2.476 - 1TET C13 15 3.797 1.152 2.636 - 1TET C14 16 3.924 1.178 2.688 - 1TET C15 17 4.010 1.073 2.713 - 1TET C16 18 3.976 0.941 2.689 - 1TET C17 19 3.852 0.906 2.639 - 1TET C18 20 3.762 1.014 2.615 - 1TET C19 21 3.816 0.768 2.602 - 1TET N1 22 3.713 0.764 2.500 - 1TET C20 23 3.770 0.698 2.722 - 1TET C21 24 3.836 1.191 2.328 - 1TET C22 25 3.865 1.108 2.217 - 1TET H1 26 3.550 1.075 2.105 - 1TET H2 27 3.502 1.199 2.311 - 1TET H3 28 3.736 1.320 2.820 - 1TET H4 29 3.458 1.669 2.786 - 1TET H5 30 3.422 1.595 2.946 - 1TET H6 31 3.366 1.521 2.793 - 1TET H7 32 3.465 1.558 2.583 - 1TET H8 33 3.522 1.433 2.383 - 1TET H9 34 3.960 1.277 2.707 - 1TET H10 35 4.112 1.090 2.747 - 1TET H11 36 4.046 0.861 2.707 - 1TET H12 37 3.665 0.992 2.573 - 1TET H13 38 3.904 0.715 2.565 - 1TET H14 39 3.623 0.722 2.522 - 1TET H15 40 3.749 0.592 2.702 - 1TET H16 41 3.682 0.751 2.758 - 1TET H17 42 3.849 0.701 2.797 - 1TET H18 43 3.922 1.217 2.389 - 1TET H19 44 3.968 1.080 2.192 - 2TET C23 45 3.736 0.777 2.365 - 2TET O3 46 3.852 0.782 2.324 - 2TET C24 47 3.619 0.759 2.279 - 2TET C25 48 3.632 0.713 2.149 - 2TET C26 49 3.519 0.706 2.066 - 2TET C27 50 3.390 0.742 2.114 - 2TET C28 51 3.272 0.753 2.017 - 2TET C29 52 3.144 0.699 2.053 - 2TET C30 53 3.035 0.723 1.962 - 2TET C31 54 3.056 0.785 1.834 - 2TET O4 55 2.964 0.813 1.740 - 2TET C32 56 2.834 0.753 1.752 - 2TET C33 57 3.184 0.822 1.801 - 2TET C34 58 3.291 0.806 1.888 - 2TET C35 59 3.119 0.633 2.184 - 2TET C36 60 3.022 0.678 2.269 - 2TET C37 61 2.988 0.618 2.389 - 2TET C38 62 3.067 0.507 2.433 - 2TET C39 63 3.173 0.459 2.356 - 2TET C40 64 3.197 0.525 2.235 - 2TET C41 65 3.250 0.346 2.414 - 2TET N2 66 3.381 0.343 2.362 - 2TET C42 67 3.185 0.211 2.390 - 2TET C43 68 3.378 0.793 2.243 - 2TET C44 69 3.492 0.794 2.328 - 2TET H20 70 3.730 0.679 2.119 - 2TET H21 71 3.525 0.675 1.962 - 2TET H22 72 2.939 0.686 1.998 - 2TET H23 73 2.786 0.794 1.841 - 2TET H24 74 2.837 0.645 1.767 - 2TET H25 75 2.762 0.773 1.672 - 2TET H26 76 3.215 0.866 1.707 - 2TET H27 77 3.386 0.844 1.853 - 2TET H28 78 2.956 0.760 2.239 - 2TET H29 79 2.898 0.643 2.443 - 2TET H30 80 3.035 0.460 2.525 - 2TET H31 81 3.281 0.492 2.175 - 2TET H32 82 3.255 0.363 2.522 - 2TET H33 83 3.402 0.266 2.297 - 2TET H34 84 3.254 0.140 2.436 - 2TET H35 85 3.179 0.194 2.282 - 2TET H36 86 3.084 0.209 2.430 - 2TET H37 87 3.283 0.830 2.280 - 2TET H38 88 3.490 0.840 2.426 - 3TET C45 89 3.485 0.420 2.403 - 3TET O5 90 3.484 0.491 2.502 - 3TET C46 91 3.613 0.411 2.336 - 3TET C47 92 3.737 0.460 2.387 - 3TET C48 93 3.857 0.454 2.317 - 3TET C49 94 3.860 0.409 2.188 - 3TET C50 95 3.988 0.409 2.114 - 3TET C51 96 4.034 0.301 2.034 - 3TET C52 97 4.152 0.319 1.960 - 3TET C53 98 4.218 0.441 1.966 - 3TET O6 99 4.334 0.469 1.896 - 3TET C54 100 4.394 0.358 1.825 - 3TET C55 101 4.177 0.546 2.042 - 3TET C56 102 4.058 0.526 2.121 - 3TET C57 103 3.977 0.164 2.036 - 3TET C58 104 3.972 0.091 1.915 - 3TET C59 105 3.910 -0.032 1.910 - 3TET C60 106 3.870 -0.094 2.028 - 3TET C61 107 3.885 -0.030 2.155 - 3TET C62 108 3.932 0.099 2.149 - 3TET C63 109 3.855 -0.098 2.287 - 3TET N3 110 3.832 -0.016 2.400 - 3TET C64 111 3.972 -0.194 2.323 - 3TET C65 112 3.738 0.369 2.125 - 3TET C66 113 3.622 0.369 2.202 - 3TET H39 114 3.731 0.501 2.488 - 3TET H40 115 3.950 0.483 2.367 - 3TET H41 116 4.193 0.231 1.909 - 3TET H42 117 4.415 0.279 1.897 - 3TET H43 118 4.493 0.390 1.788 - 3TET H44 119 4.342 0.327 1.733 - 3TET H45 120 4.232 0.639 2.054 - 3TET H46 121 4.020 0.607 2.184 - 3TET H47 122 4.018 0.132 1.826 - 3TET H48 123 3.886 -0.079 1.814 - 3TET H49 124 3.823 -0.192 2.025 - 3TET H50 125 3.949 0.149 2.243 - 3TET H51 126 3.774 -0.168 2.266 - 3TET H52 127 3.902 -0.011 2.474 - 3TET H53 128 4.063 -0.133 2.318 - 3TET H54 129 3.986 -0.269 2.245 - 3TET H55 130 3.951 -0.240 2.420 - 3TET H56 131 3.731 0.345 2.020 - 3TET H57 132 3.535 0.344 2.143 - 4TET C67 133 3.703 0.031 2.435 - 4TET O7 134 3.613 0.011 2.356 - 4TET C68 135 3.688 0.120 2.551 - 4TET C69 136 3.564 0.128 2.615 - 4TET C70 137 3.544 0.203 2.734 - 4TET C71 138 3.646 0.291 2.776 - 4TET C72 139 3.607 0.379 2.896 - 4TET C73 140 3.688 0.409 3.008 - 4TET C74 141 3.641 0.499 3.109 - 4TET C75 142 3.508 0.551 3.106 - 4TET O8 143 3.473 0.637 3.212 - 4TET C76 144 3.338 0.684 3.219 - 4TET C77 145 3.425 0.524 2.997 - 4TET C78 146 3.478 0.440 2.895 - 4TET C79 147 3.817 0.345 3.028 - 4TET C80 148 3.929 0.419 3.064 - 4TET C81 149 4.048 0.359 3.090 - 4TET C82 150 4.058 0.221 3.074 - 4TET C83 151 3.954 0.146 3.020 - 4TET C84 152 3.836 0.208 2.998 - 4TET C85 153 3.967 -0.002 2.992 - 4TET N4 154 3.944 -0.026 2.848 - 4TET C86 155 3.869 -0.078 3.078 - 4TET C87 156 3.772 0.283 2.710 - 4TET C88 157 3.792 0.198 2.597 - 4TET H58 158 3.483 0.064 2.583 - 4TET H59 159 3.447 0.200 2.784 - 4TET H60 160 3.707 0.520 3.192 - 4TET H61 161 3.314 0.746 3.133 - 4TET H62 162 3.325 0.724 3.321 - 4TET H63 163 3.269 0.599 3.217 - 4TET H64 164 3.324 0.564 2.992 - 4TET H65 165 3.410 0.423 2.811 - 4TET H66 166 3.926 0.528 3.068 - 4TET H67 167 4.132 0.414 3.129 - 4TET H68 168 4.147 0.161 3.094 - 4TET H69 169 3.747 0.150 2.971 - 4TET H70 170 4.068 -0.033 3.021 - 4TET H71 171 3.875 0.034 2.803 - 4TET H72 172 3.885 -0.073 3.187 - 4TET H73 173 3.871 -0.187 3.057 - 4TET H74 174 3.763 -0.054 3.063 - 4TET H75 175 3.861 0.333 2.745 - 4TET H76 176 3.888 0.191 2.547 - 5CAP C89 177 3.937 0.834 1.905 - 5CAP O9 178 3.916 0.948 1.990 - 5CAP H77 179 3.909 0.857 1.801 - 5CAP H78 180 3.871 0.752 1.935 - 5CAP H79 181 4.042 0.803 1.909 - 6CAP C90 182 4.344 -0.222 2.853 - 6CAP C91 183 4.256 -0.175 2.739 - 6CAP C92 184 4.221 -0.305 2.663 - 6CAP C93 185 4.327 -0.069 2.653 - 6CAP O10 186 4.152 -0.114 2.819 - 6CAP C94 187 4.037 -0.067 2.764 - 6CAP O11 188 4.009 -0.059 2.646 - 6CAP H80 189 4.293 -0.305 2.903 - 6CAP H81 190 4.361 -0.139 2.923 - 6CAP H82 191 4.438 -0.253 2.807 - 6CAP H83 192 4.138 -0.285 2.594 - 6CAP H84 193 4.196 -0.381 2.738 - 6CAP H85 194 4.312 -0.331 2.610 - 6CAP H86 195 4.252 -0.019 2.590 - 6CAP H87 196 4.371 0.009 2.715 - 6CAP H88 197 4.407 -0.111 2.593 - 4.33012 4.33012 4.33012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32000.0 - 197 - 1TET C1 1 3.741 1.025 2.012 - 1TET O1 2 3.638 1.019 1.940 - 1TET C2 3 3.722 1.105 2.132 - 1TET C3 4 3.594 1.119 2.190 - 1TET C4 5 3.582 1.191 2.307 - 1TET C5 6 3.691 1.251 2.374 - 1TET C6 7 3.676 1.322 2.499 - 1TET C7 8 3.737 1.292 2.624 - 1TET C8 9 3.710 1.371 2.733 - 1TET C9 10 3.637 1.491 2.730 - 1TET O2 11 3.630 1.566 2.843 - 1TET C10 12 3.580 1.703 2.834 - 1TET C11 13 3.579 1.523 2.608 - 1TET C12 14 3.595 1.435 2.500 - 1TET C13 15 3.827 1.178 2.642 - 1TET C14 16 3.958 1.192 2.683 - 1TET C15 17 4.043 1.084 2.695 - 1TET C16 18 3.993 0.953 2.676 - 1TET C17 19 3.860 0.931 2.640 - 1TET C18 20 3.781 1.046 2.614 - 1TET C19 21 3.812 0.789 2.616 - 1TET N1 22 3.701 0.794 2.522 - 1TET C20 23 3.764 0.718 2.742 - 1TET C21 24 3.819 1.235 2.312 - 1TET C22 25 3.832 1.158 2.198 - 1TET H1 26 3.508 1.063 2.156 - 1TET H2 27 3.485 1.190 2.357 - 1TET H3 28 3.776 1.355 2.818 - 1TET H4 29 3.595 1.755 2.929 - 1TET H5 30 3.475 1.700 2.800 - 1TET H6 31 3.631 1.756 2.754 - 1TET H7 32 3.524 1.614 2.589 - 1TET H8 33 3.546 1.468 2.410 - 1TET H9 34 3.999 1.291 2.700 - 1TET H10 35 4.146 1.106 2.722 - 1TET H11 36 4.055 0.866 2.689 - 1TET H12 37 3.683 1.032 2.570 - 1TET H13 38 3.899 0.741 2.569 - 1TET H14 39 3.607 0.806 2.559 - 1TET H15 40 3.830 0.729 2.829 - 1TET H16 41 3.750 0.612 2.722 - 1TET H17 42 3.668 0.760 2.778 - 1TET H18 43 3.906 1.283 2.356 - 1TET H19 44 3.932 1.159 2.155 - 2TET C23 45 3.714 0.783 2.383 - 2TET O3 46 3.828 0.776 2.335 - 2TET C24 47 3.594 0.767 2.298 - 2TET C25 48 3.598 0.714 2.169 - 2TET C26 49 3.488 0.710 2.087 - 2TET C27 50 3.363 0.756 2.130 - 2TET C28 51 3.247 0.746 2.045 - 2TET C29 52 3.124 0.679 2.073 - 2TET C30 53 3.018 0.673 1.982 - 2TET C31 54 3.029 0.738 1.856 - 2TET O4 55 2.929 0.725 1.755 - 2TET C32 56 2.837 0.617 1.761 - 2TET C33 57 3.143 0.805 1.828 - 2TET C34 58 3.253 0.807 1.917 - 2TET C35 59 3.097 0.614 2.204 - 2TET C36 60 2.998 0.660 2.289 - 2TET C37 61 2.959 0.588 2.406 - 2TET C38 62 3.036 0.475 2.445 - 2TET C39 63 3.147 0.433 2.368 - 2TET C40 64 3.170 0.504 2.249 - 2TET C41 65 3.232 0.314 2.407 - 2TET N2 66 3.371 0.320 2.352 - 2TET C42 67 3.175 0.177 2.360 - 2TET C43 68 3.354 0.811 2.258 - 2TET C44 69 3.468 0.820 2.338 - 2TET H20 70 3.692 0.677 2.127 - 2TET H21 71 3.501 0.679 1.984 - 2TET H22 72 2.922 0.626 2.000 - 2TET H23 73 2.741 0.658 1.793 - 2TET H24 74 2.870 0.530 1.817 - 2TET H25 75 2.820 0.584 1.658 - 2TET H26 76 3.158 0.850 1.730 - 2TET H27 77 3.338 0.870 1.888 - 2TET H28 78 2.945 0.754 2.283 - 2TET H29 79 2.869 0.617 2.458 - 2TET H30 80 3.005 0.413 2.530 - 2TET H31 81 3.257 0.483 2.187 - 2TET H32 82 3.246 0.313 2.516 - 2TET H33 83 3.399 0.261 2.274 - 2TET H34 84 3.071 0.166 2.393 - 2TET H35 85 3.232 0.094 2.403 - 2TET H36 86 3.187 0.164 2.253 - 2TET H37 87 3.261 0.854 2.293 - 2TET H38 88 3.466 0.882 2.428 - 3TET C45 89 3.471 0.403 2.409 - 3TET O5 90 3.444 0.479 2.504 - 3TET C46 91 3.600 0.408 2.343 - 3TET C47 92 3.709 0.463 2.411 - 3TET C48 93 3.836 0.462 2.352 - 3TET C49 94 3.860 0.403 2.229 - 3TET C50 95 4.001 0.405 2.176 - 3TET C51 96 4.067 0.299 2.111 - 3TET C52 97 4.202 0.315 2.071 - 3TET C53 98 4.267 0.433 2.097 - 3TET O6 99 4.395 0.463 2.055 - 3TET C54 100 4.453 0.375 1.960 - 3TET C55 101 4.200 0.539 2.151 - 3TET C56 102 4.064 0.528 2.179 - 3TET C57 103 4.003 0.172 2.080 - 3TET C58 104 3.992 0.132 1.946 - 3TET C59 105 3.914 0.021 1.911 - 3TET C60 106 3.859 -0.059 2.012 - 3TET C61 107 3.876 -0.027 2.145 - 3TET C62 108 3.954 0.090 2.179 - 3TET C63 109 3.824 -0.123 2.248 - 3TET N3 110 3.782 -0.067 2.374 - 3TET C64 111 3.937 -0.225 2.277 - 3TET C65 112 3.753 0.344 2.160 - 3TET C66 113 3.625 0.354 2.216 - 3TET H39 114 3.698 0.508 2.509 - 3TET H40 115 3.910 0.526 2.399 - 3TET H41 116 4.258 0.232 2.027 - 3TET H42 117 4.485 0.282 2.005 - 3TET H43 118 4.546 0.423 1.928 - 3TET H44 119 4.391 0.360 1.871 - 3TET H45 120 4.243 0.637 2.163 - 3TET H46 121 4.014 0.619 2.211 - 3TET H47 122 4.041 0.191 1.869 - 3TET H48 123 3.907 -0.011 1.808 - 3TET H49 124 3.796 -0.143 1.983 - 3TET H50 125 3.968 0.121 2.282 - 3TET H51 126 3.739 -0.177 2.204 - 3TET H52 127 3.853 -0.070 2.447 - 3TET H53 128 3.896 -0.303 2.342 - 3TET H54 129 4.015 -0.171 2.334 - 3TET H55 130 3.979 -0.273 2.188 - 3TET H56 131 3.769 0.295 2.064 - 3TET H57 132 3.546 0.312 2.156 - 4TET C67 133 3.668 0.007 2.398 - 4TET O7 134 3.571 -0.009 2.324 - 4TET C68 135 3.649 0.090 2.517 - 4TET C69 136 3.525 0.111 2.579 - 4TET C70 137 3.523 0.197 2.690 - 4TET C71 138 3.635 0.260 2.738 - 4TET C72 139 3.619 0.355 2.850 - 4TET C73 140 3.716 0.369 2.958 - 4TET C74 141 3.689 0.460 3.061 - 4TET C75 142 3.579 0.547 3.061 - 4TET O8 143 3.545 0.633 3.157 - 4TET C76 144 3.641 0.686 3.243 - 4TET C77 145 3.495 0.542 2.950 - 4TET C78 146 3.516 0.450 2.843 - 4TET C79 147 3.827 0.279 2.990 - 4TET C80 148 3.950 0.324 3.035 - 4TET C81 149 4.059 0.238 3.050 - 4TET C82 150 4.043 0.100 3.030 - 4TET C83 151 3.915 0.046 3.004 - 4TET C84 152 3.810 0.137 2.973 - 4TET C85 153 3.905 -0.106 2.982 - 4TET N4 154 3.885 -0.143 2.846 - 4TET C86 155 3.783 -0.154 3.064 - 4TET C87 156 3.755 0.240 2.675 - 4TET C88 157 3.762 0.152 2.572 - 4TET H58 158 3.436 0.068 2.534 - 4TET H59 159 3.427 0.220 2.736 - 4TET H60 160 3.753 0.452 3.148 - 4TET H61 161 3.691 0.614 3.308 - 4TET H62 162 3.589 0.758 3.309 - 4TET H63 163 3.719 0.736 3.185 - 4TET H64 164 3.414 0.613 2.935 - 4TET H65 165 3.439 0.449 2.766 - 4TET H66 166 3.972 0.429 3.048 - 4TET H67 167 4.158 0.275 3.074 - 4TET H68 168 4.125 0.030 3.032 - 4TET H69 169 3.717 0.104 2.928 - 4TET H70 170 3.998 -0.149 3.020 - 4TET H71 171 3.794 -0.126 2.804 - 4TET H72 172 3.768 -0.107 3.162 - 4TET H73 173 3.782 -0.264 3.067 - 4TET H74 174 3.691 -0.131 3.010 - 4TET H75 175 3.848 0.289 2.703 - 4TET H76 176 3.862 0.141 2.530 - 5CAP C89 177 3.868 0.889 1.884 - 5CAP O9 178 3.863 0.981 1.987 - 5CAP H77 179 3.861 0.786 1.918 - 5CAP H78 180 3.966 0.899 1.837 - 5CAP H79 181 3.797 0.903 1.803 - 6CAP C90 182 4.248 -0.232 2.635 - 6CAP C91 183 4.220 -0.098 2.702 - 6CAP C92 184 4.201 0.003 2.588 - 6CAP C93 185 4.342 -0.057 2.781 - 6CAP O10 186 4.108 -0.108 2.793 - 6CAP C94 187 3.978 -0.128 2.749 - 6CAP O11 188 3.933 -0.141 2.638 - 6CAP H80 189 4.250 -0.309 2.712 - 6CAP H81 190 4.347 -0.234 2.588 - 6CAP H82 191 4.168 -0.251 2.561 - 6CAP H83 192 4.200 0.107 2.624 - 6CAP H84 193 4.118 -0.012 2.519 - 6CAP H85 194 4.286 0.007 2.520 - 6CAP H86 195 4.429 -0.049 2.716 - 6CAP H87 196 4.315 0.031 2.839 - 6CAP H88 197 4.376 -0.132 2.853 - 4.34085 4.34085 4.34085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 34000.0 - 197 - 1TET C1 1 3.616 1.039 2.070 - 1TET O1 2 3.501 1.021 2.037 - 1TET C2 3 3.634 1.094 2.208 - 1TET C3 4 3.523 1.123 2.295 - 1TET C4 5 3.544 1.187 2.415 - 1TET C5 6 3.674 1.229 2.465 - 1TET C6 7 3.685 1.297 2.595 - 1TET C7 8 3.790 1.270 2.689 - 1TET C8 9 3.796 1.341 2.811 - 1TET C9 10 3.711 1.450 2.835 - 1TET O2 11 3.733 1.516 2.951 - 1TET C10 12 3.661 1.636 2.968 - 1TET C11 13 3.619 1.481 2.733 - 1TET C12 14 3.605 1.402 2.622 - 1TET C13 15 3.873 1.155 2.678 - 1TET C14 16 4.016 1.160 2.672 - 1TET C15 17 4.091 1.046 2.646 - 1TET C16 18 4.028 0.919 2.636 - 1TET C17 19 3.889 0.906 2.643 - 1TET C18 20 3.810 1.022 2.662 - 1TET C19 21 3.827 0.769 2.609 - 1TET N1 22 3.713 0.792 2.517 - 1TET C20 23 3.768 0.695 2.733 - 1TET C21 24 3.782 1.204 2.381 - 1TET C22 25 3.763 1.134 2.256 - 1TET H1 26 3.422 1.106 2.259 - 1TET H2 27 3.461 1.200 2.483 - 1TET H3 28 3.867 1.318 2.889 - 1TET H4 29 3.704 1.683 3.058 - 1TET H5 30 3.554 1.617 2.976 - 1TET H6 31 3.689 1.709 2.891 - 1TET H7 32 3.552 1.567 2.742 - 1TET H8 33 3.530 1.432 2.549 - 1TET H9 34 4.069 1.252 2.695 - 1TET H10 35 4.197 1.061 2.626 - 1TET H11 36 4.092 0.832 2.619 - 1TET H12 37 3.702 1.023 2.658 - 1TET H13 38 3.902 0.702 2.568 - 1TET H14 39 3.619 0.792 2.554 - 1TET H15 40 3.694 0.619 2.704 - 1TET H16 41 3.712 0.766 2.794 - 1TET H17 42 3.852 0.656 2.790 - 1TET H18 43 3.878 1.248 2.404 - 1TET H19 44 3.847 1.115 2.190 - 2TET C23 45 3.728 0.775 2.381 - 2TET O3 46 3.842 0.755 2.340 - 2TET C24 47 3.615 0.746 2.287 - 2TET C25 48 3.646 0.694 2.159 - 2TET C26 49 3.539 0.684 2.068 - 2TET C27 50 3.408 0.700 2.102 - 2TET C28 51 3.299 0.673 2.003 - 2TET C29 52 3.169 0.624 2.037 - 2TET C30 53 3.066 0.631 1.938 - 2TET C31 54 3.099 0.666 1.803 - 2TET O4 55 2.999 0.667 1.703 - 2TET C32 56 2.902 0.556 1.716 - 2TET C33 57 3.228 0.708 1.774 - 2TET C34 58 3.325 0.712 1.870 - 2TET C35 59 3.125 0.584 2.171 - 2TET C36 60 3.013 0.643 2.231 - 2TET C37 61 2.983 0.618 2.365 - 2TET C38 62 3.062 0.530 2.436 - 2TET C39 63 3.172 0.469 2.380 - 2TET C40 64 3.201 0.494 2.248 - 2TET C41 65 3.246 0.366 2.459 - 2TET N2 66 3.384 0.359 2.409 - 2TET C42 67 3.178 0.241 2.440 - 2TET C43 68 3.379 0.750 2.228 - 2TET C44 69 3.484 0.777 2.319 - 2TET H20 70 3.750 0.677 2.130 - 2TET H21 71 3.569 0.660 1.965 - 2TET H22 72 2.969 0.602 1.976 - 2TET H23 73 2.846 0.550 1.623 - 2TET H24 74 2.833 0.577 1.799 - 2TET H25 75 2.963 0.468 1.732 - 2TET H26 76 3.255 0.743 1.675 - 2TET H27 77 3.423 0.743 1.835 - 2TET H28 78 2.945 0.703 2.170 - 2TET H29 79 2.897 0.668 2.409 - 2TET H30 80 3.020 0.499 2.532 - 2TET H31 81 3.285 0.439 2.205 - 2TET H32 82 3.247 0.397 2.564 - 2TET H33 83 3.409 0.267 2.374 - 2TET H34 84 3.070 0.246 2.452 - 2TET H35 85 3.225 0.173 2.514 - 2TET H36 86 3.195 0.190 2.345 - 2TET H37 87 3.278 0.780 2.257 - 2TET H38 88 3.464 0.828 2.413 - 3TET C45 89 3.495 0.447 2.435 - 3TET O5 90 3.486 0.536 2.522 - 3TET C46 91 3.624 0.423 2.362 - 3TET C47 92 3.746 0.462 2.416 - 3TET C48 93 3.859 0.441 2.339 - 3TET C49 94 3.854 0.381 2.216 - 3TET C50 95 3.981 0.371 2.140 - 3TET C51 96 4.008 0.251 2.054 - 3TET C52 97 4.128 0.247 1.984 - 3TET C53 98 4.222 0.350 1.996 - 3TET O6 99 4.337 0.335 1.923 - 3TET C54 100 4.436 0.445 1.914 - 3TET C55 101 4.198 0.468 2.073 - 3TET C56 102 4.072 0.476 2.137 - 3TET C57 103 3.922 0.128 2.048 - 3TET C58 104 3.866 0.095 1.924 - 3TET C59 105 3.770 -0.006 1.913 - 3TET C60 106 3.747 -0.083 2.026 - 3TET C61 107 3.793 -0.052 2.155 - 3TET C62 108 3.888 0.054 2.163 - 3TET C63 109 3.752 -0.127 2.286 - 3TET N3 110 3.742 -0.030 2.395 - 3TET C64 111 3.853 -0.228 2.328 - 3TET C65 112 3.732 0.335 2.166 - 3TET C66 113 3.619 0.357 2.241 - 3TET H39 114 3.746 0.505 2.515 - 3TET H40 115 3.948 0.479 2.389 - 3TET H41 116 4.148 0.163 1.919 - 3TET H42 117 4.388 0.534 1.870 - 3TET H43 118 4.515 0.401 1.852 - 3TET H44 119 4.471 0.478 2.012 - 3TET H45 120 4.266 0.553 2.079 - 3TET H46 121 4.054 0.565 2.196 - 3TET H47 122 3.900 0.146 1.835 - 3TET H48 123 3.722 -0.025 1.818 - 3TET H49 124 3.679 -0.167 2.020 - 3TET H50 125 3.930 0.091 2.256 - 3TET H51 126 3.652 -0.170 2.275 - 3TET H52 127 3.827 -0.015 2.448 - 3TET H53 128 3.950 -0.184 2.349 - 3TET H54 129 3.876 -0.298 2.246 - 3TET H55 130 3.821 -0.290 2.412 - 3TET H56 131 3.729 0.280 2.072 - 3TET H57 132 3.522 0.324 2.204 - 4TET C67 133 3.626 0.025 2.446 - 4TET O7 134 3.517 0.009 2.391 - 4TET C68 135 3.638 0.116 2.559 - 4TET C69 136 3.526 0.128 2.641 - 4TET C70 137 3.522 0.219 2.746 - 4TET C71 138 3.629 0.309 2.772 - 4TET C72 139 3.623 0.408 2.881 - 4TET C73 140 3.736 0.439 2.966 - 4TET C74 141 3.718 0.541 3.068 - 4TET C75 142 3.602 0.616 3.077 - 4TET O8 143 3.594 0.704 3.181 - 4TET C76 144 3.470 0.768 3.216 - 4TET C77 145 3.502 0.593 2.987 - 4TET C78 146 3.509 0.488 2.895 - 4TET C79 147 3.868 0.374 2.966 - 4TET C80 148 3.988 0.444 2.987 - 4TET C81 149 4.110 0.376 2.981 - 4TET C82 150 4.114 0.237 2.967 - 4TET C83 151 3.996 0.163 2.948 - 4TET C84 152 3.876 0.232 2.947 - 4TET C85 153 3.996 0.012 2.925 - 4TET N4 154 3.950 0.007 2.787 - 4TET C86 155 3.899 -0.063 3.016 - 4TET C87 156 3.739 0.294 2.687 - 4TET C88 157 3.751 0.195 2.587 - 4TET H58 158 3.437 0.065 2.638 - 4TET H59 159 3.437 0.219 2.813 - 4TET H60 160 3.784 0.563 3.151 - 4TET H61 161 3.398 0.689 3.244 - 4TET H62 162 3.437 0.832 3.136 - 4TET H63 163 3.492 0.829 3.305 - 4TET H64 164 3.407 0.644 2.990 - 4TET H65 165 3.424 0.463 2.832 - 4TET H66 166 3.979 0.552 2.996 - 4TET H67 167 4.201 0.434 2.991 - 4TET H68 168 4.212 0.191 2.956 - 4TET H69 169 3.783 0.176 2.937 - 4TET H70 170 4.094 -0.031 2.945 - 4TET H71 171 3.852 0.029 2.770 - 4TET H72 172 3.892 -0.167 2.984 - 4TET H73 173 3.804 -0.007 3.009 - 4TET H74 174 3.930 -0.053 3.119 - 4TET H75 175 3.819 0.367 2.698 - 4TET H76 176 3.840 0.188 2.525 - 5CAP C89 177 3.712 0.965 1.867 - 5CAP O9 178 3.729 1.014 2.002 - 5CAP H77 179 3.661 0.868 1.867 - 5CAP H78 180 3.802 0.952 1.807 - 5CAP H79 181 3.649 1.035 1.811 - 6CAP C90 182 4.174 -0.299 2.564 - 6CAP C91 183 4.233 -0.168 2.623 - 6CAP C92 184 4.280 -0.088 2.499 - 6CAP C93 185 4.352 -0.214 2.702 - 6CAP O10 186 4.145 -0.098 2.715 - 6CAP C94 187 4.022 -0.045 2.686 - 6CAP O11 188 3.962 -0.045 2.579 - 6CAP H80 189 4.238 -0.350 2.491 - 6CAP H81 190 4.079 -0.278 2.514 - 6CAP H82 191 4.151 -0.369 2.645 - 6CAP H83 192 4.195 -0.059 2.436 - 6CAP H84 193 4.356 -0.148 2.448 - 6CAP H85 194 4.328 0.005 2.531 - 6CAP H86 195 4.328 -0.299 2.765 - 6CAP H87 196 4.431 -0.252 2.637 - 6CAP H88 197 4.383 -0.135 2.771 - 4.32170 4.32170 4.32170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40000.0 - 197 - 1TET C1 1 3.555 1.077 2.063 - 1TET O1 2 3.436 1.079 2.032 - 1TET C2 3 3.582 1.123 2.201 - 1TET C3 4 3.481 1.158 2.297 - 1TET C4 5 3.513 1.218 2.417 - 1TET C5 6 3.649 1.237 2.454 - 1TET C6 7 3.685 1.306 2.584 - 1TET C7 8 3.806 1.282 2.658 - 1TET C8 9 3.831 1.350 2.783 - 1TET C9 10 3.734 1.442 2.831 - 1TET O2 11 3.764 1.500 2.952 - 1TET C10 12 3.666 1.568 3.024 - 1TET C11 13 3.624 1.477 2.756 - 1TET C12 14 3.600 1.414 2.630 - 1TET C13 15 3.893 1.164 2.636 - 1TET C14 16 4.032 1.180 2.632 - 1TET C15 17 4.118 1.074 2.596 - 1TET C16 18 4.064 0.953 2.554 - 1TET C17 19 3.928 0.928 2.566 - 1TET C18 20 3.843 1.034 2.609 - 1TET C19 21 3.868 0.792 2.533 - 1TET N1 22 3.754 0.802 2.448 - 1TET C20 23 3.832 0.717 2.662 - 1TET C21 24 3.747 1.194 2.361 - 1TET C22 25 3.716 1.138 2.239 - 1TET H1 26 3.376 1.147 2.270 - 1TET H2 27 3.442 1.256 2.491 - 1TET H3 28 3.922 1.324 2.836 - 1TET H4 29 3.690 1.568 3.131 - 1TET H5 30 3.566 1.527 3.004 - 1TET H6 31 3.664 1.671 2.986 - 1TET H7 32 3.554 1.557 2.779 - 1TET H8 33 3.514 1.437 2.569 - 1TET H9 34 4.075 1.280 2.644 - 1TET H10 35 4.224 1.093 2.588 - 1TET H11 36 4.124 0.870 2.518 - 1TET H12 37 3.736 1.022 2.629 - 1TET H13 38 3.945 0.732 2.482 - 1TET H14 39 3.663 0.798 2.494 - 1TET H15 40 3.796 0.616 2.639 - 1TET H16 41 3.759 0.770 2.725 - 1TET H17 42 3.925 0.709 2.718 - 1TET H18 43 3.851 1.214 2.383 - 1TET H19 44 3.786 1.116 2.160 - 2TET C23 45 3.759 0.770 2.311 - 2TET O3 46 3.869 0.766 2.252 - 2TET C24 47 3.631 0.759 2.232 - 2TET C25 48 3.629 0.696 2.105 - 2TET C26 49 3.508 0.673 2.036 - 2TET C27 50 3.387 0.713 2.091 - 2TET C28 51 3.262 0.704 2.011 - 2TET C29 52 3.134 0.673 2.061 - 2TET C30 53 3.023 0.658 1.973 - 2TET C31 54 3.037 0.688 1.839 - 2TET O4 55 2.941 0.671 1.737 - 2TET C32 56 2.810 0.622 1.781 - 2TET C33 57 3.160 0.730 1.789 - 2TET C34 58 3.271 0.736 1.873 - 2TET C35 59 3.103 0.624 2.198 - 2TET C36 60 3.004 0.690 2.280 - 2TET C37 61 2.984 0.645 2.412 - 2TET C38 62 3.064 0.538 2.461 - 2TET C39 63 3.166 0.481 2.385 - 2TET C40 64 3.187 0.522 2.251 - 2TET C41 65 3.237 0.359 2.443 - 2TET N2 66 3.369 0.346 2.384 - 2TET C42 67 3.154 0.234 2.407 - 2TET C43 68 3.387 0.764 2.221 - 2TET C44 69 3.509 0.790 2.295 - 2TET H20 70 3.722 0.668 2.058 - 2TET H21 71 3.525 0.626 1.940 - 2TET H22 72 2.930 0.632 2.021 - 2TET H23 73 2.822 0.518 1.812 - 2TET H24 74 2.733 0.629 1.703 - 2TET H25 75 2.765 0.679 1.863 - 2TET H26 76 3.165 0.758 1.685 - 2TET H27 77 3.365 0.770 1.830 - 2TET H28 78 2.945 0.769 2.235 - 2TET H29 79 2.903 0.679 2.476 - 2TET H30 80 3.039 0.503 2.560 - 2TET H31 81 3.263 0.477 2.187 - 2TET H32 82 3.248 0.371 2.551 - 2TET H33 83 3.386 0.270 2.319 - 2TET H34 84 3.157 0.215 2.299 - 2TET H35 85 3.052 0.250 2.441 - 2TET H36 86 3.201 0.152 2.461 - 2TET H37 87 3.296 0.794 2.273 - 2TET H38 88 3.512 0.826 2.396 - 3TET C45 89 3.475 0.426 2.408 - 3TET O5 90 3.464 0.520 2.484 - 3TET C46 91 3.596 0.407 2.334 - 3TET C47 92 3.721 0.442 2.389 - 3TET C48 93 3.839 0.434 2.313 - 3TET C49 94 3.841 0.383 2.182 - 3TET C50 95 3.964 0.369 2.100 - 3TET C51 96 4.004 0.260 2.023 - 3TET C52 97 4.117 0.275 1.936 - 3TET C53 98 4.188 0.394 1.924 - 3TET O6 99 4.296 0.397 1.847 - 3TET C54 100 4.396 0.503 1.867 - 3TET C55 101 4.144 0.505 2.004 - 3TET C56 102 4.037 0.487 2.092 - 3TET C57 103 3.928 0.130 2.030 - 3TET C58 104 3.881 0.070 1.919 - 3TET C59 105 3.830 -0.060 1.917 - 3TET C60 106 3.805 -0.115 2.037 - 3TET C61 107 3.843 -0.058 2.160 - 3TET C62 108 3.913 0.068 2.151 - 3TET C63 109 3.829 -0.134 2.289 - 3TET N3 110 3.805 -0.049 2.406 - 3TET C64 111 3.954 -0.218 2.313 - 3TET C65 112 3.715 0.351 2.129 - 3TET C66 113 3.596 0.361 2.203 - 3TET H39 114 3.729 0.487 2.488 - 3TET H40 115 3.934 0.457 2.360 - 3TET H41 116 4.161 0.198 1.875 - 3TET H42 117 4.355 0.603 1.850 - 3TET H43 118 4.480 0.494 1.798 - 3TET H44 119 4.438 0.496 1.968 - 3TET H45 120 4.200 0.597 2.016 - 3TET H46 121 4.005 0.577 2.147 - 3TET H47 122 3.902 0.127 1.828 - 3TET H48 123 3.806 -0.108 1.823 - 3TET H49 124 3.750 -0.208 2.042 - 3TET H50 125 3.953 0.118 2.238 - 3TET H51 126 3.748 -0.207 2.294 - 3TET H52 127 3.887 -0.022 2.461 - 3TET H53 128 3.928 -0.284 2.397 - 3TET H54 129 4.039 -0.159 2.345 - 3TET H55 130 3.987 -0.271 2.222 - 3TET H56 131 3.703 0.318 2.025 - 3TET H57 132 3.504 0.344 2.148 - 4TET C67 133 3.693 0.026 2.434 - 4TET O7 134 3.588 -0.004 2.378 - 4TET C68 135 3.700 0.125 2.544 - 4TET C69 136 3.582 0.163 2.605 - 4TET C70 137 3.581 0.262 2.705 - 4TET C71 138 3.693 0.315 2.763 - 4TET C72 139 3.686 0.415 2.870 - 4TET C73 140 3.775 0.411 2.981 - 4TET C74 141 3.749 0.502 3.081 - 4TET C75 142 3.653 0.604 3.080 - 4TET O8 143 3.654 0.691 3.187 - 4TET C76 144 3.555 0.793 3.196 - 4TET C77 145 3.571 0.612 2.963 - 4TET C78 146 3.590 0.520 2.856 - 4TET C79 147 3.876 0.308 3.009 - 4TET C80 148 4.000 0.343 3.056 - 4TET C81 149 4.095 0.247 3.086 - 4TET C82 150 4.071 0.108 3.053 - 4TET C83 151 3.941 0.071 3.015 - 4TET C84 152 3.848 0.174 2.990 - 4TET C85 153 3.912 -0.072 2.979 - 4TET N4 154 3.893 -0.067 2.838 - 4TET C86 155 3.789 -0.129 3.041 - 4TET C87 156 3.816 0.277 2.698 - 4TET C88 157 3.820 0.183 2.593 - 4TET H58 158 3.486 0.118 2.578 - 4TET H59 159 3.482 0.293 2.735 - 4TET H60 160 3.806 0.491 3.173 - 4TET H61 161 3.572 0.873 3.124 - 4TET H62 162 3.550 0.834 3.297 - 4TET H63 163 3.459 0.746 3.174 - 4TET H64 164 3.498 0.691 2.953 - 4TET H65 165 3.526 0.524 2.767 - 4TET H66 166 4.027 0.445 3.086 - 4TET H67 167 4.191 0.270 3.132 - 4TET H68 168 4.139 0.026 3.071 - 4TET H69 169 3.746 0.150 2.964 - 4TET H70 170 3.987 -0.147 3.003 - 4TET H71 171 3.814 -0.014 2.802 - 4TET H72 172 3.777 -0.230 3.002 - 4TET H73 173 3.694 -0.080 3.019 - 4TET H74 174 3.815 -0.134 3.149 - 4TET H75 175 3.912 0.319 2.728 - 4TET H76 176 3.916 0.155 2.551 - 5CAP C89 177 3.610 1.007 1.846 - 5CAP O9 178 3.652 1.061 1.973 - 5CAP H77 179 3.545 0.919 1.863 - 5CAP H78 180 3.700 0.961 1.806 - 5CAP H79 181 3.569 1.079 1.776 - 6CAP C90 182 4.184 -0.303 2.626 - 6CAP C91 183 4.228 -0.187 2.719 - 6CAP C92 184 4.284 -0.075 2.633 - 6CAP C93 185 4.343 -0.245 2.805 - 6CAP O10 186 4.119 -0.145 2.807 - 6CAP C94 187 4.008 -0.076 2.757 - 6CAP O11 188 3.984 -0.053 2.640 - 6CAP H80 189 4.261 -0.344 2.561 - 6CAP H81 190 4.098 -0.277 2.563 - 6CAP H82 191 4.156 -0.394 2.681 - 6CAP H83 192 4.375 -0.114 2.589 - 6CAP H84 193 4.308 0.017 2.688 - 6CAP H85 194 4.222 -0.043 2.548 - 6CAP H86 195 4.308 -0.326 2.868 - 6CAP H87 196 4.431 -0.271 2.746 - 6CAP H88 197 4.381 -0.174 2.879 - 4.33477 4.33477 4.33477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70000.0 - 197 - 1TET C1 1 3.216 1.224 2.461 - 1TET O1 2 3.144 1.280 2.545 - 1TET C2 3 3.359 1.264 2.460 - 1TET C3 4 3.453 1.171 2.419 - 1TET C4 5 3.592 1.208 2.418 - 1TET C5 6 3.634 1.333 2.461 - 1TET C6 7 3.779 1.373 2.471 - 1TET C7 8 3.881 1.289 2.532 - 1TET C8 9 4.015 1.331 2.527 - 1TET C9 10 4.051 1.455 2.474 - 1TET O2 11 4.180 1.503 2.473 - 1TET C10 12 4.279 1.406 2.442 - 1TET C11 13 3.950 1.541 2.429 - 1TET C12 14 3.818 1.497 2.425 - 1TET C13 15 3.855 1.161 2.596 - 1TET C14 16 3.788 1.162 2.718 - 1TET C15 17 3.753 1.041 2.785 - 1TET C16 18 3.776 0.919 2.723 - 1TET C17 19 3.840 0.918 2.592 - 1TET C18 20 3.872 1.040 2.527 - 1TET C19 21 3.864 0.790 2.519 - 1TET N1 22 3.734 0.762 2.454 - 1TET C20 23 3.910 0.671 2.602 - 1TET C21 24 3.534 1.423 2.500 - 1TET C22 25 3.397 1.390 2.509 - 1TET H1 26 3.423 1.069 2.396 - 1TET H2 27 3.668 1.140 2.378 - 1TET H3 28 4.089 1.268 2.576 - 1TET H4 29 4.311 1.362 2.536 - 1TET H5 30 4.363 1.463 2.400 - 1TET H6 31 4.252 1.340 2.359 - 1TET H7 32 3.981 1.637 2.390 - 1TET H8 33 3.738 1.558 2.385 - 1TET H9 34 3.763 1.256 2.768 - 1TET H10 35 3.706 1.044 2.883 - 1TET H11 36 3.751 0.826 2.772 - 1TET H12 37 3.917 1.051 2.430 - 1TET H13 38 3.945 0.818 2.452 - 1TET H14 39 3.670 0.696 2.498 - 1TET H15 40 3.826 0.636 2.662 - 1TET H16 41 3.996 0.704 2.662 - 1TET H17 42 3.937 0.587 2.537 - 1TET H18 43 3.555 1.525 2.533 - 1TET H19 44 3.320 1.460 2.542 - 2TET C23 45 3.706 0.807 2.330 - 2TET O3 46 3.786 0.844 2.252 - 2TET C24 47 3.572 0.778 2.275 - 2TET C25 48 3.456 0.789 2.352 - 2TET C26 49 3.333 0.775 2.293 - 2TET C27 50 3.312 0.734 2.161 - 2TET C28 51 3.180 0.735 2.094 - 2TET C29 52 3.061 0.677 2.153 - 2TET C30 53 2.940 0.685 2.081 - 2TET C31 54 2.922 0.758 1.967 - 2TET O4 55 2.802 0.782 1.905 - 2TET C32 56 2.683 0.720 1.945 - 2TET C33 57 3.039 0.810 1.906 - 2TET C34 58 3.169 0.796 1.968 - 2TET C35 59 3.057 0.611 2.280 - 2TET C36 60 2.960 0.641 2.370 - 2TET C37 61 2.956 0.559 2.487 - 2TET C38 62 3.043 0.454 2.517 - 2TET C39 63 3.145 0.424 2.424 - 2TET C40 64 3.144 0.502 2.305 - 2TET C41 65 3.254 0.322 2.470 - 2TET N2 66 3.364 0.336 2.381 - 2TET C42 67 3.203 0.179 2.459 - 2TET C43 68 3.425 0.720 2.079 - 2TET C44 69 3.553 0.745 2.142 - 2TET H20 70 3.466 0.824 2.454 - 2TET H21 71 3.242 0.793 2.350 - 2TET H22 72 2.848 0.653 2.131 - 2TET H23 73 2.696 0.614 1.921 - 2TET H24 74 2.604 0.758 1.879 - 2TET H25 75 2.655 0.735 2.049 - 2TET H26 76 3.027 0.865 1.812 - 2TET H27 77 3.245 0.853 1.915 - 2TET H28 78 2.886 0.720 2.361 - 2TET H29 79 2.873 0.577 2.555 - 2TET H30 80 3.035 0.394 2.608 - 2TET H31 81 3.219 0.472 2.232 - 2TET H32 82 3.276 0.341 2.574 - 2TET H33 83 3.380 0.262 2.313 - 2TET H34 84 3.280 0.102 2.464 - 2TET H35 85 3.149 0.160 2.366 - 2TET H36 86 3.133 0.166 2.542 - 2TET H37 87 3.413 0.684 1.977 - 2TET H38 88 3.635 0.747 2.071 - 3TET C45 89 3.480 0.401 2.419 - 3TET O5 90 3.476 0.477 2.517 - 3TET C46 91 3.598 0.395 2.337 - 3TET C47 92 3.723 0.421 2.394 - 3TET C48 93 3.834 0.415 2.312 - 3TET C49 94 3.829 0.379 2.173 - 3TET C50 95 3.952 0.381 2.088 - 3TET C51 96 3.990 0.274 2.007 - 3TET C52 97 4.118 0.275 1.936 - 3TET C53 98 4.202 0.383 1.956 - 3TET O6 99 4.323 0.396 1.893 - 3TET C54 100 4.405 0.282 1.890 - 3TET C55 101 4.163 0.497 2.036 - 3TET C56 102 4.036 0.496 2.099 - 3TET C57 103 3.929 0.141 2.006 - 3TET C58 104 3.922 0.061 1.893 - 3TET C59 105 3.887 -0.076 1.893 - 3TET C60 106 3.841 -0.128 2.011 - 3TET C61 107 3.835 -0.049 2.132 - 3TET C62 108 3.892 0.084 2.127 - 3TET C63 109 3.785 -0.114 2.257 - 3TET N3 110 3.799 -0.030 2.375 - 3TET C64 111 3.861 -0.243 2.285 - 3TET C65 112 3.707 0.352 2.115 - 3TET C66 113 3.590 0.365 2.195 - 3TET H39 114 3.735 0.439 2.500 - 3TET H40 115 3.930 0.430 2.359 - 3TET H41 116 4.151 0.194 1.871 - 3TET H42 117 4.508 0.309 1.868 - 3TET H43 118 4.372 0.214 1.810 - 3TET H44 119 4.403 0.230 1.986 - 3TET H45 120 4.231 0.581 2.042 - 3TET H46 121 4.000 0.581 2.155 - 3TET H47 122 3.942 0.111 1.799 - 3TET H48 123 3.891 -0.143 1.808 - 3TET H49 124 3.791 -0.224 2.007 - 3TET H50 125 3.915 0.133 2.221 - 3TET H51 126 3.682 -0.145 2.240 - 3TET H52 127 3.879 -0.044 2.438 - 3TET H53 128 3.967 -0.216 2.294 - 3TET H54 129 3.846 -0.326 2.216 - 3TET H55 130 3.826 -0.281 2.381 - 3TET H56 131 3.700 0.327 2.010 - 3TET H57 132 3.491 0.340 2.159 - 4TET C67 133 3.699 0.047 2.429 - 4TET O7 134 3.596 0.058 2.364 - 4TET C68 135 3.719 0.129 2.551 - 4TET C69 136 3.606 0.160 2.630 - 4TET C70 137 3.620 0.254 2.733 - 4TET C71 138 3.746 0.317 2.759 - 4TET C72 139 3.760 0.421 2.863 - 4TET C73 140 3.865 0.432 2.953 - 4TET C74 141 3.872 0.546 3.036 - 4TET C75 142 3.782 0.651 3.025 - 4TET O8 143 3.804 0.768 3.095 - 4TET C76 144 3.690 0.845 3.130 - 4TET C77 145 3.674 0.634 2.938 - 4TET C78 146 3.664 0.522 2.858 - 4TET C79 147 3.975 0.331 2.975 - 4TET C80 148 4.100 0.372 3.021 - 4TET C81 149 4.207 0.282 3.023 - 4TET C82 150 4.191 0.150 2.985 - 4TET C83 151 4.063 0.099 2.958 - 4TET C84 152 3.955 0.191 2.959 - 4TET C85 153 4.043 -0.047 2.921 - 4TET N4 154 3.983 -0.064 2.792 - 4TET C86 155 3.973 -0.118 3.033 - 4TET C87 156 3.856 0.282 2.679 - 4TET C88 157 3.842 0.192 2.574 - 4TET H58 158 3.513 0.110 2.605 - 4TET H59 159 3.530 0.286 2.784 - 4TET H60 160 3.956 0.559 3.106 - 4TET H61 161 3.615 0.786 3.183 - 4TET H62 162 3.649 0.881 3.035 - 4TET H63 163 3.716 0.925 3.200 - 4TET H64 164 3.590 0.703 2.929 - 4TET H65 165 3.586 0.514 2.783 - 4TET H66 166 4.124 0.475 3.045 - 4TET H67 167 4.307 0.315 3.052 - 4TET H68 168 4.268 0.074 2.976 - 4TET H69 169 3.850 0.166 2.948 - 4TET H70 170 4.144 -0.090 2.918 - 4TET H71 171 3.911 0.001 2.764 - 4TET H72 172 3.983 -0.225 3.013 - 4TET H73 173 3.866 -0.094 3.021 - 4TET H74 174 4.004 -0.092 3.133 - 4TET H75 175 3.954 0.328 2.695 - 4TET H76 176 3.927 0.170 2.508 - 5CAP C89 177 3.043 1.079 2.409 - 5CAP O9 178 3.177 1.121 2.383 - 5CAP H77 179 3.003 1.011 2.332 - 5CAP H78 180 2.970 1.161 2.419 - 5CAP H79 181 3.037 1.034 2.509 - 6CAP C90 182 4.359 -0.303 2.647 - 6CAP C91 183 4.223 -0.265 2.587 - 6CAP C92 184 4.156 -0.390 2.525 - 6CAP C93 185 4.239 -0.166 2.472 - 6CAP O10 186 4.148 -0.202 2.698 - 6CAP C94 187 4.031 -0.133 2.687 - 6CAP O11 188 3.968 -0.122 2.584 - 6CAP H80 189 4.416 -0.370 2.582 - 6CAP H81 190 4.350 -0.352 2.744 - 6CAP H82 191 4.419 -0.213 2.653 - 6CAP H83 192 4.063 -0.365 2.475 - 6CAP H84 193 4.147 -0.462 2.607 - 6CAP H85 194 4.220 -0.436 2.449 - 6CAP H86 195 4.296 -0.220 2.395 - 6CAP H87 196 4.145 -0.142 2.421 - 6CAP H88 197 4.292 -0.074 2.499 - 4.32959 4.32959 4.32959 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82000.0 - 197 - 1TET C1 1 3.671 1.542 2.203 - 1TET O1 2 3.623 1.654 2.205 - 1TET C2 3 3.751 1.498 2.317 - 1TET C3 4 3.799 1.361 2.319 - 1TET C4 5 3.863 1.309 2.430 - 1TET C5 6 3.899 1.389 2.543 - 1TET C6 7 3.978 1.334 2.652 - 1TET C7 8 3.944 1.207 2.703 - 1TET C8 9 4.028 1.154 2.807 - 1TET C9 10 4.137 1.222 2.864 - 1TET O2 11 4.211 1.164 2.965 - 1TET C10 12 4.308 1.235 3.044 - 1TET C11 13 4.161 1.353 2.819 - 1TET C12 14 4.081 1.407 2.714 - 1TET C13 15 3.820 1.129 2.683 - 1TET C14 16 3.694 1.190 2.686 - 1TET C15 17 3.576 1.114 2.663 - 1TET C16 18 3.586 0.976 2.632 - 1TET C17 19 3.714 0.916 2.626 - 1TET C18 20 3.828 0.997 2.653 - 1TET C19 21 3.730 0.772 2.581 - 1TET N1 22 3.616 0.731 2.496 - 1TET C20 23 3.721 0.680 2.701 - 1TET C21 24 3.866 1.525 2.531 - 1TET C22 25 3.788 1.575 2.428 - 1TET H1 26 3.780 1.296 2.233 - 1TET H2 27 3.894 1.205 2.427 - 1TET H3 28 4.011 1.055 2.848 - 1TET H4 29 4.393 1.269 2.983 - 1TET H5 30 4.351 1.167 3.118 - 1TET H6 31 4.266 1.326 3.087 - 1TET H7 32 4.240 1.416 2.858 - 1TET H8 33 4.091 1.508 2.676 - 1TET H9 34 3.689 1.299 2.689 - 1TET H10 35 3.479 1.162 2.670 - 1TET H11 36 3.495 0.920 2.611 - 1TET H12 37 3.929 0.958 2.643 - 1TET H13 38 3.826 0.763 2.528 - 1TET H14 39 3.548 0.665 2.534 - 1TET H15 40 3.716 0.574 2.673 - 1TET H16 41 3.633 0.711 2.759 - 1TET H17 42 3.806 0.697 2.768 - 1TET H18 43 3.890 1.586 2.619 - 1TET H19 44 3.759 1.681 2.429 - 2TET C23 45 3.609 0.748 2.355 - 2TET O3 46 3.710 0.796 2.305 - 2TET C24 47 3.492 0.710 2.274 - 2TET C25 48 3.364 0.734 2.322 - 2TET C26 49 3.255 0.707 2.250 - 2TET C27 50 3.267 0.661 2.115 - 2TET C28 51 3.154 0.623 2.027 - 2TET C29 52 3.042 0.554 2.080 - 2TET C30 53 2.937 0.528 1.993 - 2TET C31 54 2.932 0.566 1.859 - 2TET O4 55 2.818 0.544 1.791 - 2TET C32 56 2.778 0.624 1.677 - 2TET C33 57 3.042 0.631 1.803 - 2TET C34 58 3.149 0.662 1.890 - 2TET C35 59 3.036 0.498 2.213 - 2TET C36 60 2.926 0.529 2.296 - 2TET C37 61 2.924 0.470 2.422 - 2TET C38 62 3.025 0.381 2.456 - 2TET C39 63 3.135 0.354 2.374 - 2TET C40 64 3.140 0.412 2.251 - 2TET C41 65 3.244 0.265 2.432 - 2TET N2 66 3.368 0.282 2.361 - 2TET C42 67 3.210 0.123 2.404 - 2TET C43 68 3.399 0.643 2.063 - 2TET C44 69 3.511 0.663 2.142 - 2TET H20 70 3.351 0.782 2.418 - 2TET H21 71 3.156 0.707 2.296 - 2TET H22 72 2.848 0.477 2.028 - 2TET H23 73 2.828 0.592 1.585 - 2TET H24 74 2.803 0.727 1.705 - 2TET H25 75 2.671 0.628 1.659 - 2TET H26 76 3.038 0.662 1.699 - 2TET H27 77 3.228 0.716 1.839 - 2TET H28 78 2.844 0.595 2.264 - 2TET H29 79 2.842 0.488 2.490 - 2TET H30 80 3.015 0.337 2.554 - 2TET H31 81 3.224 0.384 2.188 - 2TET H32 82 3.256 0.269 2.541 - 2TET H33 83 3.398 0.197 2.314 - 2TET H34 84 3.232 0.092 2.302 - 2TET H35 85 3.103 0.107 2.420 - 2TET H36 86 3.260 0.053 2.472 - 2TET H37 87 3.419 0.602 1.964 - 2TET H38 88 3.608 0.653 2.094 - 3TET C45 89 3.463 0.378 2.396 - 3TET O5 90 3.440 0.461 2.484 - 3TET C46 91 3.598 0.376 2.323 - 3TET C47 92 3.708 0.445 2.370 - 3TET C48 93 3.830 0.451 2.299 - 3TET C49 94 3.836 0.400 2.167 - 3TET C50 95 3.955 0.406 2.084 - 3TET C51 96 4.012 0.298 2.016 - 3TET C52 97 4.124 0.323 1.938 - 3TET C53 98 4.190 0.444 1.937 - 3TET O6 99 4.299 0.458 1.856 - 3TET C54 100 4.344 0.592 1.831 - 3TET C55 101 4.136 0.548 2.008 - 3TET C56 102 4.018 0.531 2.081 - 3TET C57 103 3.961 0.161 2.001 - 3TET C58 104 3.944 0.100 1.874 - 3TET C59 105 3.885 -0.027 1.861 - 3TET C60 106 3.851 -0.097 1.980 - 3TET C61 107 3.872 -0.048 2.111 - 3TET C62 108 3.927 0.082 2.112 - 3TET C63 109 3.829 -0.122 2.236 - 3TET N3 110 3.798 -0.033 2.356 - 3TET C64 111 3.933 -0.226 2.284 - 3TET C65 112 3.722 0.331 2.120 - 3TET C66 113 3.609 0.324 2.196 - 3TET H39 114 3.702 0.491 2.469 - 3TET H40 115 3.917 0.499 2.343 - 3TET H41 116 4.168 0.240 1.886 - 3TET H42 117 4.423 0.590 1.754 - 3TET H43 118 4.381 0.643 1.920 - 3TET H44 119 4.255 0.638 1.787 - 3TET H45 120 4.181 0.646 2.019 - 3TET H46 121 3.974 0.610 2.140 - 3TET H47 122 3.973 0.148 1.780 - 3TET H48 123 3.862 -0.057 1.759 - 3TET H49 124 3.803 -0.194 1.969 - 3TET H50 125 3.933 0.136 2.207 - 3TET H51 126 3.737 -0.174 2.208 - 3TET H52 127 3.874 -0.019 2.422 - 3TET H53 128 3.887 -0.286 2.361 - 3TET H54 129 4.012 -0.162 2.327 - 3TET H55 130 3.963 -0.297 2.206 - 3TET H56 131 3.730 0.277 2.027 - 3TET H57 132 3.526 0.273 2.149 - 4TET C67 133 3.673 -0.002 2.400 - 4TET O7 134 3.578 -0.027 2.323 - 4TET C68 135 3.657 0.083 2.522 - 4TET C69 136 3.543 0.071 2.598 - 4TET C70 137 3.523 0.157 2.710 - 4TET C71 138 3.617 0.257 2.736 - 4TET C72 139 3.587 0.351 2.843 - 4TET C73 140 3.674 0.401 2.943 - 4TET C74 141 3.624 0.496 3.035 - 4TET C75 142 3.493 0.538 3.035 - 4TET O8 143 3.429 0.616 3.128 - 4TET C76 144 3.505 0.655 3.247 - 4TET C77 145 3.411 0.491 2.930 - 4TET C78 146 3.459 0.407 2.834 - 4TET C79 147 3.814 0.354 2.959 - 4TET C80 148 3.916 0.441 2.995 - 4TET C81 149 4.050 0.389 3.014 - 4TET C82 150 4.075 0.255 2.992 - 4TET C83 151 3.972 0.164 2.954 - 4TET C84 152 3.844 0.214 2.948 - 4TET C85 153 4.002 0.024 2.924 - 4TET N4 154 3.965 0.007 2.779 - 4TET C86 155 3.929 -0.079 3.007 - 4TET C87 156 3.726 0.277 2.660 - 4TET C88 157 3.750 0.176 2.564 - 4TET H58 158 3.470 -0.004 2.569 - 4TET H59 159 3.433 0.148 2.768 - 4TET H60 160 3.680 0.539 3.117 - 4TET H61 161 3.451 0.723 3.314 - 4TET H62 162 3.600 0.696 3.211 - 4TET H63 163 3.523 0.557 3.292 - 4TET H64 164 3.313 0.539 2.929 - 4TET H65 165 3.400 0.383 2.747 - 4TET H66 166 3.889 0.545 3.012 - 4TET H67 167 4.125 0.463 3.039 - 4TET H68 168 4.177 0.221 2.980 - 4TET H69 169 3.766 0.144 2.919 - 4TET H70 170 4.108 0.009 2.939 - 4TET H71 171 3.869 0.029 2.755 - 4TET H72 172 3.822 -0.081 2.984 - 4TET H73 173 3.942 -0.053 3.113 - 4TET H74 174 3.978 -0.176 2.992 - 4TET H75 175 3.803 0.351 2.675 - 4TET H76 176 3.844 0.196 2.511 - 5CAP C89 177 3.541 1.484 2.021 - 5CAP O9 178 3.655 1.455 2.102 - 5CAP H77 179 3.518 1.397 1.959 - 5CAP H78 180 3.566 1.560 1.947 - 5CAP H79 181 3.448 1.514 2.071 - 6CAP C90 182 4.374 -0.224 2.712 - 6CAP C91 183 4.242 -0.187 2.634 - 6CAP C92 184 4.177 -0.321 2.599 - 6CAP C93 185 4.282 -0.112 2.509 - 6CAP O10 186 4.162 -0.108 2.727 - 6CAP C94 187 4.037 -0.069 2.693 - 6CAP O11 188 3.979 -0.082 2.587 - 6CAP H80 189 4.443 -0.277 2.646 - 6CAP H81 190 4.356 -0.287 2.798 - 6CAP H82 191 4.417 -0.129 2.749 - 6CAP H83 192 4.240 -0.382 2.534 - 6CAP H84 193 4.085 -0.307 2.541 - 6CAP H85 194 4.154 -0.376 2.690 - 6CAP H86 195 4.330 -0.020 2.545 - 6CAP H87 196 4.356 -0.157 2.443 - 6CAP H88 197 4.200 -0.067 2.451 - 4.32931 4.32931 4.32931 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88000.0 - 197 - 1TET C1 1 3.273 1.359 2.683 - 1TET O1 2 3.211 1.396 2.782 - 1TET C2 3 3.421 1.352 2.686 - 1TET C3 4 3.488 1.290 2.580 - 1TET C4 5 3.629 1.283 2.578 - 1TET C5 6 3.705 1.340 2.688 - 1TET C6 7 3.855 1.331 2.687 - 1TET C7 8 3.926 1.211 2.662 - 1TET C8 9 4.068 1.212 2.656 - 1TET C9 10 4.135 1.325 2.686 - 1TET O2 11 4.276 1.321 2.700 - 1TET C10 12 4.345 1.439 2.686 - 1TET C11 13 4.062 1.441 2.728 - 1TET C12 14 3.924 1.445 2.725 - 1TET C13 15 3.859 1.084 2.660 - 1TET C14 16 3.761 1.048 2.757 - 1TET C15 17 3.701 0.923 2.756 - 1TET C16 18 3.729 0.840 2.648 - 1TET C17 19 3.823 0.871 2.549 - 1TET C18 20 3.887 0.994 2.557 - 1TET C19 21 3.859 0.778 2.430 - 1TET N1 22 3.728 0.750 2.365 - 1TET C20 23 3.909 0.648 2.491 - 1TET C21 24 3.634 1.403 2.791 - 1TET C22 25 3.498 1.404 2.795 - 1TET H1 26 3.435 1.239 2.499 - 1TET H2 27 3.686 1.234 2.499 - 1TET H3 28 4.119 1.127 2.614 - 1TET H4 29 4.454 1.430 2.698 - 1TET H5 30 4.311 1.512 2.760 - 1TET H6 31 4.318 1.477 2.587 - 1TET H7 32 4.112 1.529 2.765 - 1TET H8 33 3.867 1.535 2.746 - 1TET H9 34 3.736 1.118 2.836 - 1TET H10 35 3.617 0.895 2.821 - 1TET H11 36 3.667 0.751 2.638 - 1TET H12 37 3.950 1.023 2.473 - 1TET H13 38 3.935 0.818 2.364 - 1TET H14 39 3.649 0.732 2.425 - 1TET H15 40 3.821 0.599 2.534 - 1TET H16 41 3.982 0.677 2.567 - 1TET H17 42 3.959 0.584 2.418 - 1TET H18 43 3.687 1.445 2.876 - 1TET H19 44 3.450 1.452 2.880 - 2TET C23 45 3.712 0.731 2.234 - 2TET O3 46 3.817 0.733 2.167 - 2TET C24 47 3.578 0.716 2.175 - 2TET C25 48 3.467 0.749 2.249 - 2TET C26 49 3.339 0.744 2.192 - 2TET C27 50 3.320 0.685 2.063 - 2TET C28 51 3.183 0.677 2.010 - 2TET C29 52 3.063 0.648 2.076 - 2TET C30 53 2.941 0.645 2.006 - 2TET C31 54 2.931 0.679 1.873 - 2TET O4 55 2.810 0.670 1.811 - 2TET C32 56 2.764 0.789 1.752 - 2TET C33 57 3.051 0.711 1.799 - 2TET C34 58 3.173 0.706 1.874 - 2TET C35 59 3.063 0.609 2.223 - 2TET C36 60 2.960 0.667 2.302 - 2TET C37 61 2.960 0.640 2.436 - 2TET C38 62 3.056 0.556 2.495 - 2TET C39 63 3.157 0.492 2.415 - 2TET C40 64 3.160 0.520 2.278 - 2TET C41 65 3.257 0.393 2.477 - 2TET N2 66 3.362 0.348 2.385 - 2TET C42 67 3.176 0.269 2.510 - 2TET C43 68 3.431 0.657 1.990 - 2TET C44 69 3.560 0.676 2.044 - 2TET H20 70 3.481 0.792 2.349 - 2TET H21 71 3.259 0.782 2.254 - 2TET H22 72 2.852 0.625 2.065 - 2TET H23 73 2.709 0.767 1.660 - 2TET H24 74 2.849 0.848 1.716 - 2TET H25 75 2.707 0.844 1.827 - 2TET H26 76 3.052 0.740 1.695 - 2TET H27 77 3.256 0.716 1.803 - 2TET H28 78 2.884 0.736 2.265 - 2TET H29 79 2.881 0.686 2.494 - 2TET H30 80 3.054 0.546 2.603 - 2TET H31 81 3.235 0.489 2.206 - 2TET H32 82 3.305 0.434 2.566 - 2TET H33 83 3.333 0.294 2.304 - 2TET H34 84 3.097 0.297 2.579 - 2TET H35 85 3.237 0.188 2.553 - 2TET H36 86 3.123 0.230 2.422 - 2TET H37 87 3.418 0.615 1.891 - 2TET H38 88 3.647 0.650 1.984 - 3TET C45 89 3.494 0.398 2.380 - 3TET O5 90 3.525 0.481 2.468 - 3TET C46 91 3.585 0.354 2.285 - 3TET C47 92 3.723 0.375 2.296 - 3TET C48 93 3.815 0.344 2.195 - 3TET C49 94 3.772 0.276 2.085 - 3TET C50 95 3.870 0.248 1.983 - 3TET C51 96 3.889 0.115 1.926 - 3TET C52 97 3.967 0.104 1.812 - 3TET C53 98 4.032 0.215 1.750 - 3TET O6 99 4.113 0.187 1.639 - 3TET C54 100 4.190 0.293 1.589 - 3TET C55 101 4.009 0.341 1.812 - 3TET C56 102 3.932 0.357 1.919 - 3TET C57 103 3.824 -0.004 1.986 - 3TET C58 104 3.735 -0.089 1.918 - 3TET C59 105 3.696 -0.205 1.980 - 3TET C60 106 3.742 -0.252 2.101 - 3TET C61 107 3.834 -0.166 2.169 - 3TET C62 108 3.869 -0.046 2.112 - 3TET C63 109 3.880 -0.206 2.309 - 3TET N3 110 3.872 -0.090 2.399 - 3TET C64 111 4.021 -0.258 2.308 - 3TET C65 112 3.634 0.241 2.072 - 3TET C66 113 3.543 0.285 2.172 - 3TET H39 114 3.768 0.426 2.381 - 3TET H40 115 3.919 0.370 2.213 - 3TET H41 116 3.987 0.005 1.771 - 3TET H42 117 4.253 0.336 1.668 - 3TET H43 118 4.136 0.371 1.536 - 3TET H44 119 4.262 0.252 1.517 - 3TET H45 120 4.063 0.431 1.782 - 3TET H46 121 3.904 0.456 1.953 - 3TET H47 122 3.697 -0.052 1.823 - 3TET H48 123 3.617 -0.260 1.929 - 3TET H49 124 3.703 -0.336 2.157 - 3TET H50 125 3.938 0.026 2.158 - 3TET H51 126 3.815 -0.283 2.350 - 3TET H52 127 3.957 -0.061 2.446 - 3TET H53 128 4.091 -0.176 2.285 - 3TET H54 129 4.036 -0.340 2.237 - 3TET H55 130 4.048 -0.289 2.409 - 3TET H56 131 3.596 0.192 1.983 - 3TET H57 132 3.438 0.266 2.154 - 4TET C67 133 3.758 -0.059 2.467 - 4TET O7 134 3.659 -0.131 2.449 - 4TET C68 135 3.745 0.067 2.545 - 4TET C69 136 3.620 0.096 2.602 - 4TET C70 137 3.602 0.209 2.680 - 4TET C71 138 3.708 0.299 2.703 - 4TET C72 139 3.690 0.415 2.805 - 4TET C73 140 3.788 0.469 2.896 - 4TET C74 141 3.752 0.577 2.973 - 4TET C75 142 3.624 0.639 2.966 - 4TET O8 143 3.589 0.755 3.028 - 4TET C76 144 3.686 0.827 3.102 - 4TET C77 145 3.537 0.592 2.867 - 4TET C78 146 3.568 0.485 2.797 - 4TET C79 147 3.918 0.404 2.926 - 4TET C80 148 4.037 0.479 2.943 - 4TET C81 149 4.153 0.407 2.970 - 4TET C82 150 4.152 0.271 2.984 - 4TET C83 151 4.039 0.192 2.965 - 4TET C84 152 3.922 0.266 2.937 - 4TET C85 153 4.049 0.038 2.962 - 4TET N4 154 4.008 -0.022 2.830 - 4TET C86 155 3.965 -0.014 3.088 - 4TET C87 156 3.825 0.278 2.630 - 4TET C88 157 3.849 0.161 2.556 - 4TET H58 158 3.532 0.034 2.592 - 4TET H59 159 3.508 0.225 2.731 - 4TET H60 160 3.823 0.616 3.045 - 4TET H61 161 3.641 0.916 3.149 - 4TET H62 162 3.761 0.854 3.026 - 4TET H63 163 3.733 0.771 3.183 - 4TET H64 164 3.442 0.640 2.848 - 4TET H65 165 3.503 0.462 2.713 - 4TET H66 166 4.037 0.588 2.939 - 4TET H67 167 4.247 0.457 2.983 - 4TET H68 168 4.241 0.224 3.024 - 4TET H69 169 3.826 0.213 2.924 - 4TET H70 170 4.155 0.019 2.982 - 4TET H71 171 3.921 0.005 2.785 - 4TET H72 172 3.869 0.037 3.092 - 4TET H73 173 4.015 0.021 3.179 - 4TET H74 174 3.960 -0.122 3.107 - 4TET H75 175 3.908 0.348 2.638 - 4TET H76 176 3.950 0.149 2.520 - 5CAP C89 177 3.081 1.362 2.545 - 5CAP O9 178 3.219 1.332 2.559 - 5CAP H77 179 3.060 1.468 2.525 - 5CAP H78 180 3.022 1.333 2.633 - 5CAP H79 181 3.044 1.300 2.463 - 6CAP C90 182 4.468 -0.118 2.741 - 6CAP C91 183 4.334 -0.114 2.667 - 6CAP C92 184 4.310 -0.253 2.602 - 6CAP C93 185 4.336 -0.016 2.548 - 6CAP O10 186 4.234 -0.089 2.772 - 6CAP C94 187 4.107 -0.069 2.739 - 6CAP O11 188 4.059 -0.106 2.630 - 6CAP H80 189 4.460 -0.196 2.818 - 6CAP H81 190 4.488 -0.025 2.795 - 6CAP H82 191 4.548 -0.138 2.668 - 6CAP H83 192 4.222 -0.251 2.536 - 6CAP H84 193 4.295 -0.330 2.677 - 6CAP H85 194 4.399 -0.283 2.546 - 6CAP H86 195 4.393 -0.053 2.462 - 6CAP H87 196 4.235 0.001 2.512 - 6CAP H88 197 4.381 0.080 2.578 - 4.32296 4.32296 4.32296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98000.0 - 197 - 1TET C1 1 3.430 1.129 2.160 - 1TET O1 2 3.317 1.093 2.199 - 1TET C2 3 3.515 1.191 2.268 - 1TET C3 4 3.638 1.249 2.239 - 1TET C4 5 3.725 1.295 2.341 - 1TET C5 6 3.687 1.279 2.476 - 1TET C6 7 3.765 1.341 2.584 - 1TET C7 8 3.800 1.270 2.702 - 1TET C8 9 3.882 1.329 2.794 - 1TET C9 10 3.933 1.458 2.778 - 1TET O2 11 4.021 1.502 2.867 - 1TET C10 12 4.063 1.639 2.855 - 1TET C11 13 3.892 1.533 2.666 - 1TET C12 14 3.814 1.467 2.567 - 1TET C13 15 3.748 1.137 2.734 - 1TET C14 16 3.699 1.112 2.863 - 1TET C15 17 3.670 0.976 2.907 - 1TET C16 18 3.698 0.874 2.814 - 1TET C17 19 3.752 0.900 2.687 - 1TET C18 20 3.777 1.032 2.649 - 1TET C19 21 3.795 0.794 2.588 - 1TET N1 22 3.691 0.774 2.486 - 1TET C20 23 3.819 0.656 2.643 - 1TET C21 24 3.559 1.230 2.502 - 1TET C22 25 3.476 1.180 2.403 - 1TET H1 26 3.676 1.255 2.137 - 1TET H2 27 3.821 1.343 2.321 - 1TET H3 28 3.913 1.276 2.883 - 1TET H4 29 4.126 1.661 2.769 - 1TET H5 30 4.111 1.667 2.949 - 1TET H6 31 3.977 1.707 2.861 - 1TET H7 32 3.917 1.637 2.644 - 1TET H8 33 3.783 1.531 2.484 - 1TET H9 34 3.685 1.191 2.937 - 1TET H10 35 3.627 0.947 3.002 - 1TET H11 36 3.675 0.770 2.837 - 1TET H12 37 3.825 1.042 2.552 - 1TET H13 38 3.889 0.830 2.547 - 1TET H14 39 3.595 0.783 2.519 - 1TET H15 40 3.728 0.612 2.685 - 1TET H16 41 3.897 0.670 2.719 - 1TET H17 42 3.852 0.594 2.559 - 1TET H18 43 3.516 1.222 2.602 - 1TET H19 44 3.383 1.133 2.434 - 2TET C23 45 3.711 0.746 2.351 - 2TET O3 46 3.826 0.737 2.306 - 2TET C24 47 3.601 0.733 2.260 - 2TET C25 48 3.468 0.768 2.298 - 2TET C26 49 3.359 0.750 2.214 - 2TET C27 50 3.377 0.704 2.082 - 2TET C28 51 3.270 0.701 1.985 - 2TET C29 52 3.133 0.679 2.009 - 2TET C30 53 3.038 0.694 1.905 - 2TET C31 54 3.071 0.730 1.772 - 2TET O4 55 2.983 0.752 1.665 - 2TET C32 56 2.842 0.773 1.697 - 2TET C33 57 3.202 0.741 1.742 - 2TET C34 58 3.296 0.732 1.848 - 2TET C35 59 3.080 0.635 2.141 - 2TET C36 60 2.978 0.703 2.203 - 2TET C37 61 2.929 0.669 2.330 - 2TET C38 62 2.984 0.557 2.389 - 2TET C39 63 3.090 0.485 2.332 - 2TET C40 64 3.141 0.531 2.203 - 2TET C41 65 3.150 0.365 2.415 - 2TET N2 66 3.278 0.328 2.363 - 2TET C42 67 3.060 0.244 2.412 - 2TET C43 68 3.504 0.671 2.043 - 2TET C44 69 3.614 0.686 2.130 - 2TET H20 70 3.465 0.811 2.397 - 2TET H21 71 3.260 0.783 2.244 - 2TET H22 72 2.937 0.664 1.930 - 2TET H23 73 2.794 0.677 1.718 - 2TET H24 74 2.793 0.815 1.608 - 2TET H25 75 2.823 0.839 1.782 - 2TET H26 76 3.235 0.766 1.642 - 2TET H27 77 3.394 0.751 1.803 - 2TET H28 78 2.926 0.787 2.158 - 2TET H29 79 2.850 0.722 2.383 - 2TET H30 80 2.954 0.534 2.492 - 2TET H31 81 3.225 0.479 2.158 - 2TET H32 82 3.164 0.392 2.520 - 2TET H33 83 3.284 0.253 2.294 - 2TET H34 84 3.098 0.166 2.479 - 2TET H35 85 3.054 0.205 2.309 - 2TET H36 86 2.957 0.272 2.437 - 2TET H37 87 3.520 0.631 1.943 - 2TET H38 88 3.709 0.654 2.091 - 3TET C45 89 3.400 0.380 2.397 - 3TET O5 90 3.396 0.464 2.490 - 3TET C46 91 3.523 0.352 2.328 - 3TET C47 92 3.645 0.383 2.402 - 3TET C48 93 3.765 0.380 2.330 - 3TET C49 94 3.766 0.338 2.199 - 3TET C50 95 3.895 0.336 2.130 - 3TET C51 96 3.946 0.228 2.057 - 3TET C52 97 4.067 0.245 1.978 - 3TET C53 98 4.135 0.364 1.976 - 3TET O6 99 4.248 0.374 1.902 - 3TET C54 100 4.287 0.502 1.861 - 3TET C55 101 4.086 0.470 2.054 - 3TET C56 102 3.969 0.455 2.128 - 3TET C57 103 3.904 0.086 2.061 - 3TET C58 104 3.877 0.021 1.939 - 3TET C59 105 3.847 -0.114 1.944 - 3TET C60 106 3.823 -0.177 2.060 - 3TET C61 107 3.843 -0.119 2.180 - 3TET C62 108 3.886 0.013 2.179 - 3TET C63 109 3.814 -0.191 2.308 - 3TET N3 110 3.806 -0.097 2.421 - 3TET C64 111 3.930 -0.280 2.351 - 3TET C65 112 3.651 0.302 2.133 - 3TET C66 113 3.529 0.316 2.193 - 3TET H39 114 3.632 0.422 2.502 - 3TET H40 115 3.854 0.419 2.377 - 3TET H41 116 4.107 0.158 1.926 - 3TET H42 117 4.350 0.494 1.772 - 3TET H43 118 4.345 0.556 1.937 - 3TET H44 119 4.198 0.555 1.827 - 3TET H45 120 4.131 0.568 2.063 - 3TET H46 121 3.941 0.541 2.188 - 3TET H47 122 3.876 0.064 1.840 - 3TET H48 123 3.827 -0.172 1.855 - 3TET H49 124 3.804 -0.283 2.045 - 3TET H50 125 3.882 0.075 2.268 - 3TET H51 126 3.728 -0.257 2.302 - 3TET H52 127 3.895 -0.081 2.468 - 3TET H53 128 3.936 -0.368 2.287 - 3TET H54 129 3.915 -0.316 2.453 - 3TET H55 130 4.025 -0.227 2.351 - 3TET H56 131 3.660 0.263 2.032 - 3TET H57 132 3.441 0.289 2.137 - 4TET C67 133 3.694 -0.046 2.472 - 4TET O7 134 3.583 -0.071 2.422 - 4TET C68 135 3.704 0.056 2.577 - 4TET C69 136 3.590 0.068 2.666 - 4TET C70 137 3.591 0.173 2.755 - 4TET C71 138 3.698 0.263 2.768 - 4TET C72 139 3.688 0.378 2.866 - 4TET C73 140 3.796 0.432 2.943 - 4TET C74 141 3.768 0.538 3.035 - 4TET C75 142 3.639 0.593 3.052 - 4TET O8 143 3.608 0.693 3.138 - 4TET C76 144 3.718 0.758 3.212 - 4TET C77 145 3.536 0.544 2.972 - 4TET C78 146 3.559 0.433 2.888 - 4TET C79 147 3.933 0.387 2.937 - 4TET C80 148 4.033 0.480 2.926 - 4TET C81 149 4.167 0.437 2.924 - 4TET C82 150 4.196 0.303 2.932 - 4TET C83 151 4.096 0.206 2.944 - 4TET C84 152 3.963 0.253 2.953 - 4TET C85 153 4.125 0.059 2.944 - 4TET N4 154 4.069 0.001 2.820 - 4TET C86 155 4.049 -0.011 3.056 - 4TET C87 156 3.810 0.247 2.688 - 4TET C88 157 3.810 0.152 2.591 - 4TET H58 158 3.501 0.008 2.657 - 4TET H59 159 3.502 0.177 2.818 - 4TET H60 160 3.840 0.580 3.105 - 4TET H61 161 3.807 0.767 3.150 - 4TET H62 162 3.732 0.705 3.306 - 4TET H63 163 3.686 0.861 3.236 - 4TET H64 164 3.435 0.584 2.975 - 4TET H65 165 3.474 0.399 2.831 - 4TET H66 166 4.012 0.586 2.922 - 4TET H67 167 4.254 0.501 2.931 - 4TET H68 168 4.295 0.259 2.939 - 4TET H69 169 3.879 0.183 2.956 - 4TET H70 170 4.232 0.039 2.948 - 4TET H71 171 3.970 0.011 2.798 - 4TET H72 172 4.093 -0.110 3.068 - 4TET H73 173 3.942 -0.027 3.042 - 4TET H74 174 4.064 0.045 3.149 - 4TET H75 175 3.894 0.312 2.710 - 4TET H76 176 3.904 0.135 2.539 - 5CAP C89 177 3.380 1.072 1.931 - 5CAP O9 178 3.473 1.120 2.029 - 5CAP H77 179 3.423 1.050 1.833 - 5CAP H78 180 3.310 1.156 1.924 - 5CAP H79 181 3.335 0.980 1.971 - 6CAP C90 182 4.339 -0.170 2.522 - 6CAP C91 183 4.314 -0.227 2.667 - 6CAP C92 184 4.455 -0.255 2.721 - 6CAP C93 185 4.230 -0.362 2.667 - 6CAP O10 186 4.255 -0.125 2.754 - 6CAP C94 187 4.125 -0.089 2.738 - 6CAP O11 188 4.053 -0.116 2.644 - 6CAP H80 189 4.377 -0.251 2.460 - 6CAP H81 190 4.412 -0.087 2.522 - 6CAP H82 191 4.244 -0.138 2.478 - 6CAP H83 192 4.440 -0.286 2.825 - 6CAP H84 193 4.516 -0.166 2.709 - 6CAP H85 194 4.501 -0.343 2.674 - 6CAP H86 195 4.293 -0.447 2.638 - 6CAP H87 196 4.196 -0.386 2.768 - 6CAP H88 197 4.150 -0.351 2.593 - 4.33487 4.33487 4.33487 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100000.0 - 197 - 1TET C1 1 4.184 0.733 2.722 - 1TET O1 2 4.142 0.628 2.768 - 1TET C2 3 4.098 0.854 2.741 - 1TET C3 4 3.971 0.849 2.805 - 1TET C4 5 3.890 0.964 2.829 - 1TET C5 6 3.936 1.098 2.794 - 1TET C6 7 3.853 1.221 2.795 - 1TET C7 8 3.721 1.222 2.735 - 1TET C8 9 3.649 1.335 2.730 - 1TET C9 10 3.698 1.455 2.800 - 1TET O2 11 3.629 1.567 2.827 - 1TET C10 12 3.503 1.568 2.748 - 1TET C11 13 3.824 1.452 2.853 - 1TET C12 14 3.895 1.334 2.850 - 1TET C13 15 3.664 1.101 2.686 - 1TET C14 16 3.525 1.069 2.719 - 1TET C15 17 3.469 0.960 2.656 - 1TET C16 18 3.532 0.876 2.567 - 1TET C17 19 3.661 0.906 2.532 - 1TET C18 20 3.731 1.014 2.589 - 1TET C19 21 3.738 0.819 2.430 - 1TET N1 22 3.644 0.764 2.332 - 1TET C20 23 3.804 0.701 2.503 - 1TET C21 24 4.065 1.103 2.737 - 1TET C22 25 4.141 0.988 2.712 - 1TET H1 26 3.933 0.751 2.832 - 1TET H2 27 3.795 0.944 2.876 - 1TET H3 28 3.550 1.330 2.685 - 1TET H4 29 3.450 1.661 2.771 - 1TET H5 30 3.440 1.482 2.774 - 1TET H6 31 3.521 1.564 2.641 - 1TET H7 32 3.869 1.534 2.908 - 1TET H8 33 3.999 1.332 2.882 - 1TET H9 34 3.478 1.119 2.803 - 1TET H10 35 3.363 0.938 2.672 - 1TET H11 36 3.479 0.797 2.515 - 1TET H12 37 3.836 1.028 2.561 - 1TET H13 38 3.812 0.881 2.378 - 1TET H14 39 3.571 0.699 2.362 - 1TET H15 40 3.730 0.631 2.545 - 1TET H16 41 3.880 0.725 2.576 - 1TET H17 42 3.856 0.653 2.420 - 1TET H18 43 4.117 1.192 2.705 - 1TET H19 44 4.239 1.000 2.667 - 2TET C23 45 3.658 0.775 2.197 - 2TET O3 46 3.765 0.803 2.147 - 2TET C24 47 3.538 0.725 2.117 - 2TET C25 48 3.558 0.634 2.012 - 2TET C26 49 3.451 0.580 1.939 - 2TET C27 50 3.314 0.627 1.957 - 2TET C28 51 3.201 0.584 1.871 - 2TET C29 52 3.077 0.543 1.919 - 2TET C30 53 2.972 0.505 1.827 - 2TET C31 54 3.000 0.500 1.687 - 2TET O4 55 2.893 0.455 1.617 - 2TET C32 56 2.904 0.471 1.473 - 2TET C33 57 3.123 0.541 1.639 - 2TET C34 58 3.217 0.587 1.730 - 2TET C35 59 3.032 0.538 2.060 - 2TET C36 60 2.924 0.617 2.103 - 2TET C37 61 2.890 0.629 2.238 - 2TET C38 62 2.971 0.565 2.341 - 2TET C39 63 3.095 0.499 2.297 - 2TET C40 64 3.115 0.479 2.159 - 2TET C41 65 3.190 0.446 2.405 - 2TET N2 66 3.302 0.380 2.346 - 2TET C42 67 3.123 0.356 2.501 - 2TET C43 68 3.296 0.710 2.070 - 2TET C44 69 3.404 0.764 2.144 - 2TET H20 70 3.656 0.597 1.985 - 2TET H21 71 3.474 0.508 1.861 - 2TET H22 72 2.876 0.474 1.866 - 2TET H23 73 2.807 0.452 1.426 - 2TET H24 74 2.974 0.399 1.428 - 2TET H25 75 2.929 0.576 1.454 - 2TET H26 76 3.140 0.537 1.532 - 2TET H27 77 3.312 0.626 1.693 - 2TET H28 78 2.876 0.672 2.023 - 2TET H29 79 2.808 0.693 2.270 - 2TET H30 80 2.948 0.577 2.446 - 2TET H31 81 3.190 0.414 2.117 - 2TET H32 82 3.223 0.536 2.459 - 2TET H33 83 3.290 0.293 2.295 - 2TET H34 84 3.185 0.330 2.587 - 2TET H35 85 3.086 0.263 2.458 - 2TET H36 86 3.037 0.406 2.546 - 2TET H37 87 3.197 0.743 2.103 - 2TET H38 88 3.384 0.817 2.236 - 3TET C45 89 3.427 0.434 2.344 - 3TET O5 90 3.446 0.548 2.392 - 3TET C46 91 3.536 0.378 2.256 - 3TET C47 92 3.675 0.397 2.288 - 3TET C48 93 3.769 0.350 2.204 - 3TET C49 94 3.740 0.275 2.085 - 3TET C50 95 3.844 0.238 1.989 - 3TET C51 96 3.856 0.113 1.933 - 3TET C52 97 3.950 0.092 1.830 - 3TET C53 98 4.045 0.195 1.793 - 3TET O6 99 4.146 0.167 1.705 - 3TET C54 100 4.279 0.194 1.739 - 3TET C55 101 4.036 0.316 1.863 - 3TET C56 102 3.933 0.343 1.957 - 3TET C57 103 3.766 -0.003 1.970 - 3TET C58 104 3.716 -0.081 1.865 - 3TET C59 105 3.640 -0.197 1.888 - 3TET C60 106 3.628 -0.237 2.018 - 3TET C61 107 3.677 -0.164 2.127 - 3TET C62 108 3.750 -0.042 2.101 - 3TET C63 109 3.645 -0.211 2.269 - 3TET N3 110 3.646 -0.094 2.353 - 3TET C64 111 3.741 -0.319 2.315 - 3TET C65 112 3.607 0.253 2.058 - 3TET C66 113 3.502 0.303 2.143 - 3TET H39 114 3.703 0.458 2.372 - 3TET H40 115 3.869 0.381 2.236 - 3TET H41 116 3.969 -0.008 1.791 - 3TET H42 117 4.332 0.106 1.702 - 3TET H43 118 4.293 0.211 1.847 - 3TET H44 119 4.316 0.286 1.692 - 3TET H45 120 4.106 0.393 1.835 - 3TET H46 121 3.928 0.439 2.007 - 3TET H47 122 3.727 -0.057 1.760 - 3TET H48 123 3.603 -0.258 1.807 - 3TET H49 124 3.567 -0.326 2.036 - 3TET H50 125 3.788 0.018 2.182 - 3TET H51 126 3.544 -0.255 2.272 - 3TET H52 127 3.734 -0.055 2.387 - 3TET H53 128 3.709 -0.372 2.405 - 3TET H54 129 3.840 -0.275 2.332 - 3TET H55 130 3.750 -0.392 2.234 - 3TET H56 131 3.583 0.182 1.979 - 3TET H57 132 3.398 0.289 2.117 - 4TET C67 133 3.536 -0.026 2.401 - 4TET O7 134 3.426 -0.075 2.379 - 4TET C68 135 3.549 0.088 2.489 - 4TET C69 136 3.444 0.132 2.571 - 4TET C70 137 3.457 0.241 2.657 - 4TET C71 138 3.574 0.319 2.650 - 4TET C72 139 3.589 0.426 2.743 - 4TET C73 140 3.696 0.430 2.842 - 4TET C74 141 3.700 0.539 2.931 - 4TET C75 142 3.610 0.642 2.926 - 4TET O8 143 3.635 0.747 3.004 - 4TET C76 144 3.534 0.828 3.053 - 4TET C77 145 3.510 0.642 2.830 - 4TET C78 146 3.502 0.537 2.741 - 4TET C79 147 3.796 0.326 2.865 - 4TET C80 148 3.751 0.196 2.907 - 4TET C81 149 3.850 0.097 2.910 - 4TET C82 150 3.986 0.120 2.888 - 4TET C83 151 4.028 0.247 2.845 - 4TET C84 152 3.935 0.352 2.836 - 4TET C85 153 4.176 0.257 2.809 - 4TET N4 154 4.225 0.378 2.876 - 4TET C86 155 4.178 0.282 2.659 - 4TET C87 156 3.680 0.281 2.567 - 4TET C88 157 3.665 0.169 2.485 - 4TET H58 158 3.351 0.078 2.561 - 4TET H59 159 3.373 0.262 2.723 - 4TET H60 160 3.777 0.548 3.006 - 4TET H61 161 3.450 0.779 3.105 - 4TET H62 162 3.480 0.879 2.971 - 4TET H63 163 3.577 0.905 3.118 - 4TET H64 164 3.433 0.718 2.823 - 4TET H65 165 3.426 0.543 2.662 - 4TET H66 166 3.646 0.178 2.930 - 4TET H67 167 3.825 -0.002 2.945 - 4TET H68 168 4.047 0.032 2.906 - 4TET H69 169 3.965 0.449 2.797 - 4TET H70 170 4.232 0.169 2.842 - 4TET H71 171 4.182 0.468 2.856 - 4TET H72 172 4.115 0.367 2.633 - 4TET H73 173 4.131 0.194 2.613 - 4TET H74 174 4.281 0.302 2.629 - 4TET H75 175 3.777 0.331 2.570 - 4TET H76 176 3.750 0.138 2.423 - 5CAP C89 177 4.385 0.634 2.656 - 5CAP O9 178 4.298 0.748 2.649 - 5CAP H77 179 4.428 0.636 2.756 - 5CAP H78 180 4.465 0.649 2.583 - 5CAP H79 181 4.345 0.533 2.641 - 6CAP C90 182 4.471 0.605 3.193 - 6CAP C91 183 4.493 0.482 3.097 - 6CAP C92 184 4.494 0.359 3.187 - 6CAP C93 185 4.628 0.497 3.023 - 6CAP O10 186 4.378 0.482 3.005 - 6CAP C94 187 4.355 0.378 2.921 - 6CAP O11 188 4.434 0.286 2.900 - 6CAP H80 189 4.464 0.697 3.136 - 6CAP H81 190 4.559 0.613 3.256 - 6CAP H82 191 4.380 0.594 3.252 - 6CAP H83 192 4.393 0.339 3.223 - 6CAP H84 193 4.552 0.372 3.279 - 6CAP H85 194 4.531 0.274 3.128 - 6CAP H86 195 4.655 0.404 2.973 - 6CAP H87 196 4.616 0.572 2.944 - 6CAP H88 197 4.707 0.523 3.094 - 4.33045 4.33045 4.33045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108000.0 - 197 - 1TET C1 1 4.231 0.753 2.729 - 1TET O1 2 4.180 0.644 2.760 - 1TET C2 3 4.143 0.872 2.728 - 1TET C3 4 4.028 0.882 2.805 - 1TET C4 5 3.952 1.000 2.804 - 1TET C5 6 3.994 1.105 2.725 - 1TET C6 7 3.916 1.228 2.707 - 1TET C7 8 3.775 1.222 2.689 - 1TET C8 9 3.703 1.342 2.667 - 1TET C9 10 3.762 1.465 2.681 - 1TET O2 11 3.703 1.591 2.657 - 1TET C10 12 3.561 1.596 2.671 - 1TET C11 13 3.893 1.472 2.720 - 1TET C12 14 3.971 1.356 2.724 - 1TET C13 15 3.700 1.097 2.672 - 1TET C14 16 3.602 1.059 2.769 - 1TET C15 17 3.546 0.929 2.760 - 1TET C16 18 3.570 0.844 2.646 - 1TET C17 19 3.665 0.881 2.551 - 1TET C18 20 3.728 1.006 2.563 - 1TET C19 21 3.723 0.784 2.447 - 1TET N1 22 3.614 0.722 2.378 - 1TET C20 23 3.798 0.673 2.516 - 1TET C21 24 4.112 1.099 2.651 - 1TET C22 25 4.185 0.986 2.661 - 1TET H1 26 3.996 0.796 2.865 - 1TET H2 27 3.866 1.018 2.868 - 1TET H3 28 3.599 1.330 2.638 - 1TET H4 29 3.524 1.699 2.669 - 1TET H5 30 3.534 1.547 2.764 - 1TET H6 31 3.509 1.547 2.588 - 1TET H7 32 3.929 1.574 2.729 - 1TET H8 33 4.074 1.354 2.759 - 1TET H9 34 3.580 1.133 2.845 - 1TET H10 35 3.474 0.903 2.837 - 1TET H11 36 3.528 0.744 2.641 - 1TET H12 37 3.813 1.039 2.504 - 1TET H13 38 3.790 0.839 2.381 - 1TET H14 39 3.520 0.745 2.405 - 1TET H15 40 3.845 0.608 2.442 - 1TET H16 41 3.743 0.613 2.589 - 1TET H17 42 3.878 0.719 2.577 - 1TET H18 43 4.145 1.183 2.592 - 1TET H19 44 4.279 0.989 2.608 - 2TET C23 45 3.626 0.671 2.244 - 2TET O3 46 3.739 0.651 2.207 - 2TET C24 47 3.508 0.652 2.149 - 2TET C25 48 3.521 0.601 2.018 - 2TET C26 49 3.418 0.592 1.929 - 2TET C27 50 3.291 0.643 1.968 - 2TET C28 51 3.184 0.644 1.870 - 2TET C29 52 3.049 0.611 1.892 - 2TET C30 53 2.959 0.601 1.786 - 2TET C31 54 2.998 0.626 1.652 - 2TET O4 55 2.917 0.617 1.539 - 2TET C32 56 2.790 0.565 1.555 - 2TET C33 57 3.127 0.673 1.635 - 2TET C34 58 3.223 0.675 1.733 - 2TET C35 59 2.995 0.567 2.016 - 2TET C36 60 2.888 0.638 2.078 - 2TET C37 61 2.834 0.603 2.200 - 2TET C38 62 2.892 0.490 2.264 - 2TET C39 63 2.997 0.413 2.208 - 2TET C40 64 3.049 0.457 2.082 - 2TET C41 65 3.049 0.290 2.273 - 2TET N2 66 3.183 0.258 2.227 - 2TET C42 67 2.962 0.164 2.245 - 2TET C43 68 3.277 0.694 2.095 - 2TET C44 69 3.384 0.700 2.189 - 2TET H20 70 3.616 0.560 1.987 - 2TET H21 71 3.424 0.538 1.836 - 2TET H22 72 2.859 0.563 1.807 - 2TET H23 73 2.733 0.647 1.599 - 2TET H24 74 2.785 0.474 1.613 - 2TET H25 75 2.759 0.542 1.452 - 2TET H26 76 3.155 0.699 1.534 - 2TET H27 77 3.326 0.701 1.713 - 2TET H28 78 2.848 0.724 2.024 - 2TET H29 79 2.753 0.662 2.242 - 2TET H30 80 2.844 0.455 2.356 - 2TET H31 81 3.130 0.400 2.037 - 2TET H32 82 3.046 0.310 2.380 - 2TET H33 83 3.204 0.208 2.140 - 2TET H34 84 2.865 0.186 2.289 - 2TET H35 85 3.001 0.077 2.300 - 2TET H36 86 2.950 0.143 2.138 - 2TET H37 87 3.179 0.729 2.127 - 2TET H38 88 3.365 0.732 2.291 - 3TET C45 89 3.300 0.299 2.291 - 3TET O5 90 3.288 0.339 2.405 - 3TET C46 91 3.431 0.276 2.235 - 3TET C47 92 3.546 0.328 2.293 - 3TET C48 93 3.668 0.322 2.229 - 3TET C49 94 3.679 0.252 2.107 - 3TET C50 95 3.805 0.250 2.037 - 3TET C51 96 3.868 0.133 1.986 - 3TET C52 97 3.993 0.146 1.929 - 3TET C53 98 4.055 0.271 1.907 - 3TET O6 99 4.179 0.263 1.850 - 3TET C54 100 4.250 0.381 1.810 - 3TET C55 101 3.998 0.384 1.964 - 3TET C56 102 3.879 0.373 2.032 - 3TET C57 103 3.804 0.001 1.999 - 3TET C58 104 3.759 -0.065 1.885 - 3TET C59 105 3.696 -0.187 1.896 - 3TET C60 106 3.681 -0.251 2.016 - 3TET C61 107 3.730 -0.186 2.133 - 3TET C62 108 3.797 -0.064 2.122 - 3TET C63 109 3.690 -0.253 2.268 - 3TET N3 110 3.676 -0.152 2.370 - 3TET C64 111 3.790 -0.351 2.318 - 3TET C65 112 3.567 0.196 2.045 - 3TET C66 113 3.447 0.209 2.106 - 3TET H39 114 3.543 0.379 2.389 - 3TET H40 115 3.750 0.366 2.286 - 3TET H41 116 4.051 0.061 1.895 - 3TET H42 117 4.307 0.352 1.721 - 3TET H43 118 4.326 0.406 1.884 - 3TET H44 119 4.193 0.473 1.794 - 3TET H45 120 4.051 0.478 1.953 - 3TET H46 121 3.835 0.463 2.074 - 3TET H47 122 3.769 -0.023 1.785 - 3TET H48 123 3.657 -0.224 1.802 - 3TET H49 124 3.623 -0.343 2.021 - 3TET H50 125 3.839 -0.023 2.213 - 3TET H51 126 3.598 -0.309 2.251 - 3TET H52 127 3.760 -0.118 2.418 - 3TET H53 128 3.890 -0.309 2.330 - 3TET H54 129 3.805 -0.430 2.244 - 3TET H55 130 3.756 -0.382 2.417 - 3TET H56 131 3.572 0.149 1.946 - 3TET H57 132 3.360 0.164 2.057 - 4TET C67 133 3.567 -0.066 2.373 - 4TET O7 134 3.469 -0.079 2.303 - 4TET C68 135 3.579 0.040 2.467 - 4TET C69 136 3.466 0.085 2.542 - 4TET C70 137 3.478 0.195 2.626 - 4TET C71 138 3.604 0.255 2.654 - 4TET C72 139 3.608 0.368 2.752 - 4TET C73 140 3.717 0.387 2.844 - 4TET C74 141 3.710 0.498 2.933 - 4TET C75 142 3.603 0.589 2.931 - 4TET O8 143 3.605 0.701 3.009 - 4TET C76 144 3.725 0.777 3.039 - 4TET C77 145 3.498 0.570 2.837 - 4TET C78 146 3.503 0.465 2.752 - 4TET C79 147 3.831 0.291 2.859 - 4TET C80 148 3.798 0.158 2.896 - 4TET C81 149 3.901 0.069 2.927 - 4TET C82 150 4.042 0.111 2.915 - 4TET C83 151 4.067 0.243 2.877 - 4TET C84 152 3.962 0.333 2.856 - 4TET C85 153 4.211 0.281 2.842 - 4TET N4 154 4.246 0.403 2.909 - 4TET C86 155 4.229 0.306 2.693 - 4TET C87 156 3.716 0.214 2.584 - 4TET C88 157 3.705 0.099 2.499 - 4TET H58 158 3.370 0.038 2.524 - 4TET H59 159 3.383 0.221 2.673 - 4TET H60 160 3.785 0.515 3.010 - 4TET H61 161 3.705 0.883 3.023 - 4TET H62 162 3.801 0.741 2.968 - 4TET H63 163 3.752 0.767 3.144 - 4TET H64 164 3.420 0.645 2.839 - 4TET H65 165 3.434 0.460 2.668 - 4TET H66 166 3.695 0.122 2.897 - 4TET H67 167 3.878 -0.034 2.949 - 4TET H68 168 4.118 0.033 2.920 - 4TET H69 169 3.993 0.436 2.834 - 4TET H70 170 4.282 0.204 2.874 - 4TET H71 171 4.218 0.489 2.863 - 4TET H72 172 4.332 0.340 2.678 - 4TET H73 173 4.159 0.382 2.656 - 4TET H74 174 4.213 0.213 2.636 - 4TET H75 175 3.806 0.272 2.600 - 4TET H76 176 3.796 0.073 2.448 - 5CAP C89 177 4.453 0.669 2.722 - 5CAP O9 178 4.365 0.770 2.693 - 5CAP H77 179 4.557 0.694 2.701 - 5CAP H78 180 4.435 0.581 2.661 - 5CAP H79 181 4.432 0.634 2.824 - 6CAP C90 182 4.397 0.741 3.163 - 6CAP C91 183 4.430 0.595 3.151 - 6CAP C92 184 4.410 0.535 3.294 - 6CAP C93 185 4.571 0.581 3.103 - 6CAP O10 186 4.329 0.545 3.060 - 6CAP C94 187 4.330 0.418 3.016 - 6CAP O11 188 4.393 0.322 3.065 - 6CAP H80 189 4.393 0.786 3.063 - 6CAP H81 190 4.474 0.789 3.223 - 6CAP H82 191 4.301 0.758 3.213 - 6CAP H83 192 4.436 0.429 3.293 - 6CAP H84 193 4.309 0.538 3.334 - 6CAP H85 194 4.467 0.587 3.374 - 6CAP H86 195 4.579 0.618 3.000 - 6CAP H87 196 4.641 0.637 3.165 - 6CAP H88 197 4.604 0.477 3.100 - 4.31615 4.31615 4.31615 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118000.0 - 197 - 1TET C1 1 3.527 1.133 2.151 - 1TET O1 2 3.611 1.137 2.060 - 1TET C2 3 3.566 1.174 2.285 - 1TET C3 4 3.474 1.166 2.390 - 1TET C4 5 3.506 1.219 2.520 - 1TET C5 6 3.632 1.274 2.552 - 1TET C6 7 3.663 1.312 2.694 - 1TET C7 8 3.775 1.264 2.773 - 1TET C8 9 3.792 1.307 2.907 - 1TET C9 10 3.700 1.388 2.970 - 1TET O2 11 3.713 1.430 3.099 - 1TET C10 12 3.841 1.492 3.140 - 1TET C11 13 3.588 1.427 2.896 - 1TET C12 14 3.572 1.399 2.754 - 1TET C13 15 3.876 1.163 2.718 - 1TET C14 16 4.018 1.180 2.731 - 1TET C15 17 4.109 1.093 2.683 - 1TET C16 18 4.064 0.972 2.632 - 1TET C17 19 3.927 0.942 2.619 - 1TET C18 20 3.830 1.042 2.662 - 1TET C19 21 3.891 0.811 2.568 - 1TET N1 22 3.776 0.816 2.475 - 1TET C20 23 3.845 0.727 2.681 - 1TET C21 24 3.730 1.275 2.448 - 1TET C22 25 3.690 1.238 2.319 - 1TET H1 26 3.376 1.124 2.372 - 1TET H2 27 3.438 1.212 2.604 - 1TET H3 28 3.874 1.275 2.970 - 1TET H4 29 3.931 1.476 3.079 - 1TET H5 30 3.861 1.458 3.241 - 1TET H6 31 3.828 1.599 3.150 - 1TET H7 32 3.516 1.489 2.948 - 1TET H8 33 3.487 1.433 2.696 - 1TET H9 34 4.053 1.272 2.776 - 1TET H10 35 4.216 1.114 2.687 - 1TET H11 36 4.142 0.904 2.596 - 1TET H12 37 3.724 1.024 2.649 - 1TET H13 38 3.978 0.767 2.519 - 1TET H14 39 3.685 0.828 2.521 - 1TET H15 40 3.823 0.625 2.648 - 1TET H16 41 3.750 0.761 2.725 - 1TET H17 42 3.921 0.731 2.759 - 1TET H18 43 3.825 1.324 2.466 - 1TET H19 44 3.768 1.256 2.246 - 2TET C23 45 3.779 0.758 2.346 - 2TET O3 46 3.887 0.714 2.301 - 2TET C24 47 3.663 0.749 2.256 - 2TET C25 48 3.538 0.806 2.291 - 2TET C26 49 3.430 0.777 2.215 - 2TET C27 50 3.439 0.701 2.100 - 2TET C28 51 3.322 0.677 2.016 - 2TET C29 52 3.191 0.642 2.062 - 2TET C30 53 3.095 0.618 1.965 - 2TET C31 54 3.112 0.622 1.824 - 2TET O4 55 3.010 0.591 1.743 - 2TET C32 56 3.034 0.544 1.606 - 2TET C33 57 3.249 0.652 1.784 - 2TET C34 58 3.343 0.681 1.879 - 2TET C35 59 3.163 0.626 2.201 - 2TET C36 60 3.066 0.703 2.261 - 2TET C37 61 3.016 0.678 2.388 - 2TET C38 62 3.084 0.582 2.461 - 2TET C39 63 3.195 0.510 2.404 - 2TET C40 64 3.220 0.523 2.269 - 2TET C41 65 3.268 0.403 2.487 - 2TET N2 66 3.392 0.347 2.425 - 2TET C42 67 3.172 0.284 2.515 - 2TET C43 68 3.564 0.647 2.065 - 2TET C44 69 3.670 0.670 2.146 - 2TET H20 70 3.529 0.864 2.381 - 2TET H21 71 3.332 0.815 2.242 - 2TET H22 72 2.995 0.597 2.001 - 2TET H23 73 3.072 0.627 1.546 - 2TET H24 74 2.944 0.499 1.563 - 2TET H25 75 3.109 0.464 1.600 - 2TET H26 76 3.269 0.653 1.679 - 2TET H27 77 3.443 0.710 1.850 - 2TET H28 78 3.029 0.789 2.206 - 2TET H29 79 2.940 0.744 2.427 - 2TET H30 80 3.042 0.561 2.558 - 2TET H31 81 3.294 0.460 2.222 - 2TET H32 82 3.292 0.453 2.582 - 2TET H33 83 3.385 0.252 2.389 - 2TET H34 84 3.108 0.308 2.600 - 2TET H35 85 3.225 0.189 2.533 - 2TET H36 86 3.109 0.264 2.428 - 2TET H37 87 3.561 0.584 1.977 - 2TET H38 88 3.763 0.618 2.129 - 3TET C45 89 3.517 0.409 2.426 - 3TET O5 90 3.539 0.501 2.508 - 3TET C46 91 3.615 0.374 2.327 - 3TET C47 92 3.748 0.408 2.342 - 3TET C48 93 3.848 0.375 2.248 - 3TET C49 94 3.807 0.312 2.126 - 3TET C50 95 3.905 0.289 2.018 - 3TET C51 96 3.908 0.171 1.941 - 3TET C52 97 4.006 0.161 1.842 - 3TET C53 98 4.097 0.262 1.817 - 3TET O6 99 4.184 0.238 1.713 - 3TET C54 100 4.263 0.349 1.668 - 3TET C55 101 4.089 0.381 1.891 - 3TET C56 102 3.993 0.394 1.987 - 3TET C57 103 3.837 0.045 1.974 - 3TET C58 104 3.754 -0.025 1.881 - 3TET C59 105 3.685 -0.145 1.920 - 3TET C60 106 3.692 -0.188 2.053 - 3TET C61 107 3.770 -0.117 2.144 - 3TET C62 108 3.845 -0.006 2.106 - 3TET C63 109 3.760 -0.156 2.288 - 3TET N3 110 3.770 -0.053 2.391 - 3TET C64 111 3.859 -0.265 2.318 - 3TET C65 112 3.671 0.279 2.110 - 3TET C66 113 3.576 0.301 2.207 - 3TET H39 114 3.775 0.453 2.436 - 3TET H40 115 3.952 0.401 2.267 - 3TET H41 116 4.025 0.068 1.787 - 3TET H42 117 4.336 0.312 1.596 - 3TET H43 118 4.310 0.406 1.749 - 3TET H44 119 4.204 0.423 1.612 - 3TET H45 120 4.167 0.454 1.875 - 3TET H46 121 3.988 0.488 2.040 - 3TET H47 122 3.739 -0.002 1.777 - 3TET H48 123 3.619 -0.196 1.851 - 3TET H49 124 3.636 -0.275 2.086 - 3TET H50 125 3.896 0.050 2.182 - 3TET H51 126 3.664 -0.205 2.304 - 3TET H52 127 3.849 -0.053 2.455 - 3TET H53 128 3.962 -0.230 2.311 - 3TET H54 129 3.851 -0.353 2.253 - 3TET H55 130 3.846 -0.291 2.423 - 3TET H56 131 3.636 0.228 2.021 - 3TET H57 132 3.477 0.270 2.177 - 4TET C67 133 3.662 0.022 2.434 - 4TET O7 134 3.555 -0.004 2.376 - 4TET C68 135 3.667 0.113 2.540 - 4TET C69 136 3.557 0.140 2.618 - 4TET C70 137 3.569 0.236 2.725 - 4TET C71 138 3.685 0.315 2.743 - 4TET C72 139 3.687 0.421 2.846 - 4TET C73 140 3.795 0.437 2.938 - 4TET C74 141 3.789 0.553 3.015 - 4TET C75 142 3.685 0.639 3.016 - 4TET O8 143 3.694 0.741 3.108 - 4TET C76 144 3.621 0.861 3.086 - 4TET C77 145 3.577 0.620 2.936 - 4TET C78 146 3.583 0.512 2.845 - 4TET C79 147 3.905 0.347 2.956 - 4TET C80 148 4.032 0.392 2.993 - 4TET C81 149 4.130 0.298 3.006 - 4TET C82 150 4.110 0.162 2.990 - 4TET C83 151 3.980 0.113 2.971 - 4TET C84 152 3.878 0.209 2.952 - 4TET C85 153 3.950 -0.041 2.953 - 4TET N4 154 3.911 -0.065 2.814 - 4TET C86 155 3.834 -0.079 3.048 - 4TET C87 156 3.793 0.285 2.662 - 4TET C88 157 3.786 0.178 2.567 - 4TET H58 158 3.470 0.078 2.601 - 4TET H59 159 3.482 0.251 2.788 - 4TET H60 160 3.866 0.568 3.090 - 4TET H61 161 3.516 0.834 3.086 - 4TET H62 162 3.646 0.920 2.998 - 4TET H63 163 3.636 0.931 3.168 - 4TET H64 164 3.488 0.683 2.935 - 4TET H65 165 3.505 0.500 2.770 - 4TET H66 166 4.048 0.499 3.003 - 4TET H67 167 4.231 0.327 3.034 - 4TET H68 168 4.196 0.096 2.995 - 4TET H69 169 3.774 0.183 2.945 - 4TET H70 170 4.034 -0.103 2.982 - 4TET H71 171 3.821 -0.029 2.786 - 4TET H72 172 3.818 -0.186 3.061 - 4TET H73 173 3.741 -0.030 3.014 - 4TET H74 174 3.858 -0.039 3.147 - 4TET H75 175 3.883 0.344 2.670 - 4TET H76 176 3.867 0.141 2.506 - 5CAP C89 177 3.362 1.045 2.001 - 5CAP O9 178 3.403 1.081 2.133 - 5CAP H77 179 3.254 1.030 1.998 - 5CAP H78 180 3.401 0.949 1.962 - 5CAP H79 181 3.391 1.123 1.931 - 6CAP C90 182 4.372 -0.036 2.755 - 6CAP C91 183 4.243 -0.038 2.671 - 6CAP C92 184 4.267 -0.146 2.566 - 6CAP C93 185 4.221 0.102 2.620 - 6CAP O10 186 4.134 -0.083 2.758 - 6CAP C94 187 4.004 -0.075 2.718 - 6CAP O11 188 3.969 -0.096 2.603 - 6CAP H80 189 4.464 -0.022 2.699 - 6CAP H81 190 4.381 -0.124 2.820 - 6CAP H82 191 4.366 0.048 2.826 - 6CAP H83 192 4.194 -0.142 2.484 - 6CAP H84 193 4.255 -0.245 2.609 - 6CAP H85 194 4.367 -0.152 2.525 - 6CAP H86 195 4.301 0.140 2.556 - 6CAP H87 196 4.128 0.112 2.563 - 6CAP H88 197 4.216 0.178 2.698 - 4.33096 4.33096 4.33096 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122000.0 - 197 - 1TET C1 1 3.332 1.466 2.446 - 1TET O1 2 3.322 1.586 2.434 - 1TET C2 3 3.428 1.411 2.550 - 1TET C3 4 3.461 1.272 2.553 - 1TET C4 5 3.558 1.222 2.640 - 1TET C5 6 3.622 1.301 2.733 - 1TET C6 7 3.717 1.250 2.826 - 1TET C7 8 3.830 1.184 2.781 - 1TET C8 9 3.933 1.146 2.873 - 1TET C9 10 3.929 1.187 3.006 - 1TET O2 11 4.029 1.149 3.090 - 1TET C10 12 4.034 1.197 3.224 - 1TET C11 13 3.815 1.257 3.052 - 1TET C12 14 3.714 1.286 2.967 - 1TET C13 15 3.847 1.140 2.639 - 1TET C14 16 3.856 1.239 2.541 - 1TET C15 17 3.883 1.203 2.410 - 1TET C16 18 3.896 1.068 2.377 - 1TET C17 19 3.872 0.967 2.471 - 1TET C18 20 3.852 1.003 2.605 - 1TET C19 21 3.890 0.819 2.428 - 1TET N1 22 3.773 0.775 2.361 - 1TET C20 23 3.923 0.729 2.545 - 1TET C21 24 3.590 1.437 2.729 - 1TET C22 25 3.498 1.492 2.639 - 1TET H1 26 3.406 1.203 2.489 - 1TET H2 27 3.581 1.116 2.644 - 1TET H3 28 4.019 1.096 2.829 - 1TET H4 29 4.030 1.306 3.227 - 1TET H5 30 4.129 1.157 3.261 - 1TET H6 31 3.951 1.158 3.284 - 1TET H7 32 3.820 1.293 3.154 - 1TET H8 33 3.637 1.352 3.006 - 1TET H9 34 3.836 1.343 2.563 - 1TET H10 35 3.886 1.281 2.334 - 1TET H11 36 3.920 1.032 2.278 - 1TET H12 37 3.832 0.943 2.693 - 1TET H13 38 3.972 0.809 2.356 - 1TET H14 39 3.707 0.724 2.419 - 1TET H15 40 3.957 0.629 2.516 - 1TET H16 41 3.834 0.716 2.609 - 1TET H17 42 4.001 0.776 2.606 - 1TET H18 43 3.649 1.501 2.794 - 1TET H19 44 3.477 1.597 2.637 - 2TET C23 45 3.751 0.786 2.228 - 2TET O3 46 3.842 0.823 2.153 - 2TET C24 47 3.624 0.748 2.171 - 2TET C25 48 3.502 0.792 2.236 - 2TET C26 49 3.372 0.767 2.184 - 2TET C27 50 3.366 0.678 2.072 - 2TET C28 51 3.234 0.647 2.007 - 2TET C29 52 3.112 0.606 2.071 - 2TET C30 53 3.000 0.583 1.985 - 2TET C31 54 3.000 0.611 1.847 - 2TET O4 55 2.882 0.577 1.785 - 2TET C32 56 2.862 0.629 1.648 - 2TET C33 57 3.120 0.642 1.787 - 2TET C34 58 3.229 0.664 1.870 - 2TET C35 59 3.094 0.583 2.211 - 2TET C36 60 2.989 0.650 2.277 - 2TET C37 61 2.975 0.631 2.414 - 2TET C38 62 3.069 0.554 2.492 - 2TET C39 63 3.179 0.500 2.426 - 2TET C40 64 3.187 0.513 2.285 - 2TET C41 65 3.283 0.416 2.503 - 2TET N2 66 3.402 0.382 2.429 - 2TET C42 67 3.223 0.281 2.542 - 2TET C43 68 3.486 0.638 2.008 - 2TET C44 69 3.609 0.670 2.053 - 2TET H20 70 3.509 0.835 2.335 - 2TET H21 71 3.280 0.789 2.238 - 2TET H22 72 2.909 0.533 2.019 - 2TET H23 73 2.873 0.737 1.647 - 2TET H24 74 2.760 0.612 1.613 - 2TET H25 75 2.938 0.593 1.579 - 2TET H26 76 3.129 0.651 1.679 - 2TET H27 77 3.323 0.698 1.827 - 2TET H28 78 2.923 0.716 2.221 - 2TET H29 79 2.899 0.687 2.467 - 2TET H30 80 3.058 0.557 2.600 - 2TET H31 81 3.262 0.458 2.228 - 2TET H32 82 3.312 0.467 2.595 - 2TET H33 83 3.397 0.300 2.368 - 2TET H34 84 3.141 0.292 2.614 - 2TET H35 85 3.308 0.232 2.589 - 2TET H36 86 3.193 0.231 2.449 - 2TET H37 87 3.481 0.577 1.919 - 2TET H38 88 3.698 0.629 2.007 - 3TET C45 89 3.513 0.462 2.409 - 3TET O5 90 3.524 0.568 2.470 - 3TET C46 91 3.616 0.415 2.312 - 3TET C47 92 3.748 0.460 2.318 - 3TET C48 93 3.848 0.427 2.223 - 3TET C49 94 3.818 0.337 2.120 - 3TET C50 95 3.917 0.302 2.010 - 3TET C51 96 3.934 0.165 1.962 - 3TET C52 97 4.019 0.144 1.854 - 3TET C53 98 4.104 0.240 1.794 - 3TET O6 99 4.186 0.208 1.692 - 3TET C54 100 4.280 0.306 1.653 - 3TET C55 101 4.086 0.376 1.849 - 3TET C56 102 3.996 0.404 1.952 - 3TET C57 103 3.851 0.048 1.995 - 3TET C58 104 3.797 -0.040 1.899 - 3TET C59 105 3.733 -0.155 1.935 - 3TET C60 106 3.713 -0.188 2.065 - 3TET C61 107 3.773 -0.118 2.163 - 3TET C62 108 3.833 0.003 2.127 - 3TET C63 109 3.761 -0.174 2.307 - 3TET N3 110 3.783 -0.065 2.405 - 3TET C64 111 3.862 -0.282 2.333 - 3TET C65 112 3.685 0.296 2.108 - 3TET C66 113 3.589 0.325 2.208 - 3TET H39 114 3.784 0.521 2.400 - 3TET H40 115 3.949 0.466 2.235 - 3TET H41 116 4.035 0.043 1.819 - 3TET H42 117 4.346 0.268 1.574 - 3TET H43 118 4.346 0.322 1.739 - 3TET H44 119 4.226 0.393 1.617 - 3TET H45 120 4.143 0.461 1.814 - 3TET H46 121 3.987 0.509 1.979 - 3TET H47 122 3.803 -0.032 1.790 - 3TET H48 123 3.697 -0.221 1.855 - 3TET H49 124 3.655 -0.279 2.078 - 3TET H50 125 3.872 0.064 2.207 - 3TET H51 126 3.671 -0.231 2.329 - 3TET H52 127 3.868 -0.053 2.458 - 3TET H53 128 3.960 -0.237 2.335 - 3TET H54 129 3.856 -0.359 2.255 - 3TET H55 130 3.841 -0.332 2.428 - 3TET H56 131 3.667 0.232 2.023 - 3TET H57 132 3.490 0.281 2.202 - 4TET C67 133 3.682 0.014 2.451 - 4TET O7 134 3.569 -0.010 2.402 - 4TET C68 135 3.703 0.126 2.545 - 4TET C69 136 3.598 0.177 2.622 - 4TET C70 137 3.621 0.294 2.699 - 4TET C71 138 3.752 0.357 2.703 - 4TET C72 139 3.766 0.472 2.789 - 4TET C73 140 3.886 0.506 2.858 - 4TET C74 141 3.889 0.634 2.928 - 4TET C75 142 3.791 0.726 2.926 - 4TET O8 143 3.808 0.844 3.000 - 4TET C76 144 3.693 0.921 3.029 - 4TET C77 145 3.678 0.691 2.852 - 4TET C78 146 3.662 0.569 2.790 - 4TET C79 147 4.001 0.412 2.872 - 4TET C80 148 4.130 0.462 2.872 - 4TET C81 149 4.240 0.382 2.886 - 4TET C82 150 4.224 0.245 2.906 - 4TET C83 151 4.099 0.188 2.918 - 4TET C84 152 3.991 0.279 2.894 - 4TET C85 153 4.075 0.041 2.933 - 4TET N4 154 4.005 0.007 2.813 - 4TET C86 155 3.992 0.005 3.062 - 4TET C87 156 3.846 0.313 2.610 - 4TET C88 157 3.823 0.195 2.539 - 4TET H58 158 3.502 0.129 2.614 - 4TET H59 159 3.533 0.336 2.745 - 4TET H60 160 3.980 0.658 2.983 - 4TET H61 161 3.731 1.010 3.080 - 4TET H62 162 3.634 0.858 3.096 - 4TET H63 163 3.637 0.955 2.942 - 4TET H64 164 3.599 0.764 2.847 - 4TET H65 165 3.568 0.549 2.741 - 4TET H66 166 4.149 0.567 2.846 - 4TET H67 167 4.341 0.423 2.888 - 4TET H68 168 4.313 0.181 2.913 - 4TET H69 169 3.887 0.247 2.902 - 4TET H70 170 4.169 -0.012 2.946 - 4TET H71 171 3.913 0.049 2.797 - 4TET H72 172 3.897 0.058 3.067 - 4TET H73 173 4.046 0.029 3.154 - 4TET H74 174 3.971 -0.102 3.063 - 4TET H75 175 3.938 0.367 2.598 - 4TET H76 176 3.898 0.163 2.470 - 5CAP C89 177 3.187 1.401 2.261 - 5CAP O9 178 3.279 1.369 2.364 - 5CAP H77 179 3.094 1.439 2.304 - 5CAP H78 180 3.167 1.305 2.211 - 5CAP H79 181 3.229 1.477 2.194 - 6CAP C90 182 4.287 -0.372 2.738 - 6CAP C91 183 4.169 -0.294 2.672 - 6CAP C92 184 4.057 -0.402 2.651 - 6CAP C93 185 4.218 -0.240 2.538 - 6CAP O10 186 4.133 -0.190 2.767 - 6CAP C94 187 4.023 -0.107 2.738 - 6CAP O11 188 3.942 -0.128 2.648 - 6CAP H80 189 4.255 -0.417 2.832 - 6CAP H81 190 4.368 -0.303 2.766 - 6CAP H82 191 4.327 -0.443 2.666 - 6CAP H83 192 4.093 -0.493 2.602 - 6CAP H84 193 3.981 -0.360 2.585 - 6CAP H85 194 4.002 -0.421 2.745 - 6CAP H86 195 4.222 -0.321 2.464 - 6CAP H87 196 4.150 -0.169 2.490 - 6CAP H88 197 4.318 -0.196 2.542 - 4.34667 4.34667 4.34667 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124000.0 - 197 - 1TET C1 1 3.758 1.484 3.077 - 1TET O1 2 3.747 1.604 3.083 - 1TET C2 3 3.846 1.429 2.970 - 1TET C3 4 3.861 1.292 2.947 - 1TET C4 5 3.936 1.249 2.841 - 1TET C5 6 4.001 1.331 2.747 - 1TET C6 7 4.080 1.279 2.628 - 1TET C7 8 4.029 1.188 2.528 - 1TET C8 9 4.118 1.140 2.432 - 1TET C9 10 4.252 1.180 2.423 - 1TET O2 11 4.344 1.136 2.331 - 1TET C10 12 4.286 1.073 2.216 - 1TET C11 13 4.300 1.259 2.522 - 1TET C12 14 4.219 1.308 2.624 - 1TET C13 15 3.887 1.144 2.525 - 1TET C14 16 3.780 1.229 2.530 - 1TET C15 17 3.648 1.179 2.541 - 1TET C16 18 3.627 1.040 2.538 - 1TET C17 19 3.732 0.949 2.528 - 1TET C18 20 3.860 1.003 2.519 - 1TET C19 21 3.707 0.799 2.517 - 1TET N1 22 3.584 0.765 2.436 - 1TET C20 23 3.688 0.738 2.666 - 1TET C21 24 4.000 1.470 2.784 - 1TET C22 25 3.919 1.518 2.884 - 1TET H1 26 3.801 1.227 3.008 - 1TET H2 27 3.922 1.143 2.826 - 1TET H3 28 4.077 1.073 2.357 - 1TET H4 29 4.358 1.046 2.138 - 1TET H5 30 4.212 1.138 2.167 - 1TET H6 31 4.242 0.976 2.239 - 1TET H7 32 4.407 1.277 2.531 - 1TET H8 33 4.269 1.373 2.695 - 1TET H9 34 3.800 1.336 2.524 - 1TET H10 35 3.563 1.247 2.546 - 1TET H11 36 3.530 0.993 2.556 - 1TET H12 37 3.942 0.933 2.502 - 1TET H13 38 3.786 0.747 2.465 - 1TET H14 39 3.510 0.711 2.480 - 1TET H15 40 3.655 0.633 2.667 - 1TET H16 41 3.618 0.789 2.731 - 1TET H17 42 3.789 0.750 2.710 - 1TET H18 43 4.059 1.540 2.725 - 1TET H19 44 3.905 1.625 2.890 - 2TET C23 45 3.578 0.769 2.299 - 2TET O3 46 3.671 0.812 2.235 - 2TET C24 47 3.459 0.716 2.232 - 2TET C25 48 3.328 0.730 2.288 - 2TET C26 49 3.225 0.674 2.226 - 2TET C27 50 3.234 0.607 2.106 - 2TET C28 51 3.113 0.558 2.023 - 2TET C29 52 3.003 0.487 2.078 - 2TET C30 53 2.896 0.452 1.992 - 2TET C31 54 2.901 0.484 1.858 - 2TET O4 55 2.799 0.432 1.771 - 2TET C32 56 2.845 0.383 1.645 - 2TET C33 57 3.013 0.555 1.807 - 2TET C34 58 3.118 0.585 1.886 - 2TET C35 59 3.009 0.437 2.213 - 2TET C36 60 2.897 0.451 2.296 - 2TET C37 61 2.888 0.399 2.426 - 2TET C38 62 3.001 0.334 2.475 - 2TET C39 63 3.119 0.322 2.397 - 2TET C40 64 3.118 0.362 2.261 - 2TET C41 65 3.238 0.252 2.462 - 2TET N2 66 3.365 0.277 2.390 - 2TET C42 67 3.221 0.097 2.463 - 2TET C43 68 3.359 0.596 2.049 - 2TET C44 69 3.474 0.648 2.110 - 2TET H20 70 3.312 0.789 2.378 - 2TET H21 71 3.126 0.692 2.267 - 2TET H22 72 2.816 0.394 2.035 - 2TET H23 73 2.871 0.463 1.576 - 2TET H24 74 2.760 0.328 1.604 - 2TET H25 75 2.939 0.328 1.651 - 2TET H26 76 3.008 0.585 1.704 - 2TET H27 77 3.197 0.645 1.842 - 2TET H28 78 2.806 0.502 2.265 - 2TET H29 79 2.792 0.406 2.478 - 2TET H30 80 3.003 0.283 2.570 - 2TET H31 81 3.208 0.339 2.205 - 2TET H32 82 3.244 0.274 2.568 - 2TET H33 83 3.395 0.204 2.325 - 2TET H34 84 3.207 0.058 2.362 - 2TET H35 85 3.134 0.078 2.527 - 2TET H36 86 3.306 0.047 2.509 - 2TET H37 87 3.379 0.541 1.958 - 2TET H38 88 3.563 0.633 2.050 - 3TET C45 89 3.452 0.381 2.401 - 3TET O5 90 3.446 0.466 2.486 - 3TET C46 91 3.555 0.385 2.289 - 3TET C47 92 3.674 0.454 2.310 - 3TET C48 93 3.768 0.465 2.208 - 3TET C49 94 3.751 0.402 2.087 - 3TET C50 95 3.852 0.407 1.978 - 3TET C51 96 3.891 0.290 1.910 - 3TET C52 97 3.990 0.303 1.808 - 3TET C53 98 4.045 0.426 1.775 - 3TET O6 99 4.130 0.426 1.665 - 3TET C54 100 4.225 0.536 1.662 - 3TET C55 101 4.003 0.541 1.844 - 3TET C56 102 3.911 0.531 1.944 - 3TET C57 103 3.853 0.151 1.949 - 3TET C58 104 3.809 0.068 1.845 - 3TET C59 105 3.752 -0.058 1.873 - 3TET C60 106 3.759 -0.104 2.005 - 3TET C61 107 3.816 -0.024 2.110 - 3TET C62 108 3.856 0.107 2.075 - 3TET C63 109 3.819 -0.082 2.251 - 3TET N3 110 3.801 0.016 2.353 - 3TET C64 111 3.950 -0.161 2.281 - 3TET C65 112 3.625 0.340 2.062 - 3TET C66 113 3.534 0.324 2.165 - 3TET H39 114 3.694 0.497 2.407 - 3TET H40 115 3.854 0.528 2.230 - 3TET H41 116 4.025 0.217 1.754 - 3TET H42 117 4.307 0.517 1.592 - 3TET H43 118 4.265 0.558 1.761 - 3TET H44 119 4.174 0.627 1.627 - 3TET H45 120 4.050 0.637 1.825 - 3TET H46 121 3.872 0.622 1.988 - 3TET H47 122 3.809 0.101 1.741 - 3TET H48 123 3.703 -0.118 1.797 - 3TET H49 124 3.725 -0.205 2.027 - 3TET H50 125 3.883 0.173 2.156 - 3TET H51 126 3.731 -0.147 2.250 - 3TET H52 127 3.883 0.041 2.409 - 3TET H53 128 4.038 -0.104 2.249 - 3TET H54 129 3.945 -0.256 2.227 - 3TET H55 130 3.955 -0.191 2.386 - 3TET H56 131 3.618 0.283 1.970 - 3TET H57 132 3.441 0.271 2.147 - 4TET C67 133 3.682 0.063 2.398 - 4TET O7 134 3.583 0.016 2.338 - 4TET C68 135 3.676 0.131 2.530 - 4TET C69 136 3.573 0.106 2.626 - 4TET C70 137 3.552 0.186 2.745 - 4TET C71 138 3.630 0.301 2.756 - 4TET C72 139 3.608 0.396 2.867 - 4TET C73 140 3.705 0.454 2.956 - 4TET C74 141 3.670 0.551 3.048 - 4TET C75 142 3.534 0.589 3.060 - 4TET O8 143 3.512 0.690 3.153 - 4TET C76 144 3.411 0.784 3.124 - 4TET C77 145 3.441 0.526 2.977 - 4TET C78 146 3.474 0.438 2.882 - 4TET C79 147 3.856 0.428 2.944 - 4TET C80 148 3.941 0.535 2.934 - 4TET C81 149 4.072 0.513 2.906 - 4TET C82 150 4.121 0.382 2.885 - 4TET C83 151 4.038 0.271 2.906 - 4TET C84 152 3.900 0.294 2.938 - 4TET C85 153 4.085 0.132 2.885 - 4TET N4 154 4.021 0.083 2.766 - 4TET C86 155 4.049 0.035 2.994 - 4TET C87 156 3.736 0.318 2.664 - 4TET C88 157 3.760 0.234 2.559 - 4TET H58 158 3.506 0.021 2.623 - 4TET H59 159 3.471 0.165 2.814 - 4TET H60 160 3.744 0.599 3.112 - 4TET H61 161 3.434 0.829 3.027 - 4TET H62 162 3.399 0.856 3.204 - 4TET H63 163 3.312 0.742 3.107 - 4TET H64 164 3.339 0.564 2.977 - 4TET H65 165 3.401 0.387 2.820 - 4TET H66 166 3.901 0.634 2.949 - 4TET H67 167 4.134 0.600 2.889 - 4TET H68 168 4.223 0.368 2.847 - 4TET H69 169 3.830 0.211 2.951 - 4TET H70 170 4.193 0.119 2.886 - 4TET H71 171 3.931 0.123 2.739 - 4TET H72 172 3.941 0.035 3.012 - 4TET H73 173 4.103 0.067 3.084 - 4TET H74 174 4.076 -0.069 2.980 - 4TET H75 175 3.807 0.399 2.674 - 4TET H76 176 3.847 0.249 2.496 - 5CAP C89 177 3.573 1.431 3.227 - 5CAP O9 178 3.683 1.390 3.141 - 5CAP H77 179 3.491 1.481 3.174 - 5CAP H78 180 3.607 1.502 3.302 - 5CAP H79 181 3.536 1.340 3.275 - 6CAP C90 182 4.396 -0.167 2.659 - 6CAP C91 183 4.259 -0.141 2.603 - 6CAP C92 184 4.159 -0.248 2.642 - 6CAP C93 185 4.272 -0.108 2.454 - 6CAP O10 186 4.222 -0.017 2.679 - 6CAP C94 187 4.098 0.035 2.660 - 6CAP O11 188 4.044 0.072 2.557 - 6CAP H80 189 4.405 -0.208 2.760 - 6CAP H81 190 4.453 -0.074 2.650 - 6CAP H82 191 4.451 -0.240 2.600 - 6CAP H83 192 4.063 -0.226 2.594 - 6CAP H84 193 4.137 -0.255 2.749 - 6CAP H85 194 4.196 -0.345 2.607 - 6CAP H86 195 4.334 -0.180 2.401 - 6CAP H87 196 4.172 -0.101 2.410 - 6CAP H88 197 4.321 -0.010 2.451 - 4.32202 4.32202 4.32202 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126000.0 - 197 - 1TET C1 1 3.674 1.051 1.989 - 1TET O1 2 3.565 1.052 1.933 - 1TET C2 3 3.673 1.108 2.130 - 1TET C3 4 3.554 1.139 2.198 - 1TET C4 5 3.553 1.197 2.319 - 1TET C5 6 3.669 1.226 2.386 - 1TET C6 7 3.660 1.311 2.511 - 1TET C7 8 3.745 1.291 2.626 - 1TET C8 9 3.736 1.384 2.731 - 1TET C9 10 3.648 1.491 2.738 - 1TET O2 11 3.644 1.582 2.840 - 1TET C10 12 3.744 1.581 2.939 - 1TET C11 13 3.559 1.504 2.630 - 1TET C12 14 3.564 1.416 2.517 - 1TET C13 15 3.829 1.167 2.633 - 1TET C14 16 3.968 1.181 2.646 - 1TET C15 17 4.051 1.064 2.656 - 1TET C16 18 4.003 0.938 2.650 - 1TET C17 19 3.865 0.925 2.630 - 1TET C18 20 3.783 1.032 2.637 - 1TET C19 21 3.808 0.790 2.597 - 1TET N1 22 3.705 0.798 2.493 - 1TET C20 23 3.748 0.726 2.720 - 1TET C21 24 3.791 1.204 2.319 - 1TET C22 25 3.793 1.147 2.195 - 1TET H1 26 3.462 1.117 2.145 - 1TET H2 27 3.454 1.215 2.363 - 1TET H3 28 3.806 1.366 2.813 - 1TET H4 29 3.844 1.590 2.895 - 1TET H5 30 3.744 1.488 2.997 - 1TET H6 31 3.717 1.660 3.008 - 1TET H7 32 3.489 1.586 2.639 - 1TET H8 33 3.500 1.438 2.432 - 1TET H9 34 4.004 1.283 2.634 - 1TET H10 35 4.155 1.087 2.674 - 1TET H11 36 4.062 0.847 2.644 - 1TET H12 37 3.675 1.023 2.626 - 1TET H13 38 3.889 0.724 2.566 - 1TET H14 39 3.609 0.817 2.524 - 1TET H15 40 3.702 0.629 2.702 - 1TET H16 41 3.678 0.800 2.760 - 1TET H17 42 3.828 0.718 2.795 - 1TET H18 43 3.884 1.235 2.368 - 1TET H19 44 3.885 1.119 2.146 - 2TET C23 45 3.712 0.766 2.359 - 2TET O3 46 3.820 0.742 2.307 - 2TET C24 47 3.600 0.763 2.271 - 2TET C25 48 3.479 0.809 2.314 - 2TET C26 49 3.364 0.804 2.230 - 2TET C27 50 3.374 0.748 2.104 - 2TET C28 51 3.248 0.735 2.022 - 2TET C29 52 3.122 0.677 2.069 - 2TET C30 53 3.014 0.682 1.976 - 2TET C31 54 3.030 0.739 1.846 - 2TET O4 55 2.932 0.743 1.748 - 2TET C32 56 2.801 0.694 1.776 - 2TET C33 57 3.156 0.776 1.800 - 2TET C34 58 3.257 0.788 1.892 - 2TET C35 59 3.096 0.634 2.210 - 2TET C36 60 2.979 0.670 2.279 - 2TET C37 61 2.947 0.597 2.394 - 2TET C38 62 3.033 0.501 2.446 - 2TET C39 63 3.151 0.471 2.382 - 2TET C40 64 3.181 0.538 2.262 - 2TET C41 65 3.241 0.359 2.438 - 2TET N2 66 3.369 0.350 2.366 - 2TET C42 67 3.177 0.223 2.419 - 2TET C43 68 3.498 0.706 2.054 - 2TET C44 69 3.612 0.721 2.134 - 2TET H20 70 3.468 0.844 2.417 - 2TET H21 71 3.270 0.841 2.270 - 2TET H22 72 2.915 0.657 2.014 - 2TET H23 73 2.790 0.590 1.804 - 2TET H24 74 2.735 0.702 1.689 - 2TET H25 75 2.757 0.759 1.852 - 2TET H26 76 3.172 0.809 1.698 - 2TET H27 77 3.345 0.833 1.848 - 2TET H28 78 2.910 0.744 2.240 - 2TET H29 79 2.853 0.613 2.444 - 2TET H30 80 3.000 0.441 2.530 - 2TET H31 81 3.262 0.508 2.196 - 2TET H32 82 3.264 0.383 2.541 - 2TET H33 83 3.377 0.274 2.299 - 2TET H34 84 3.131 0.211 2.320 - 2TET H35 85 3.105 0.206 2.500 - 2TET H36 86 3.252 0.144 2.432 - 2TET H37 87 3.505 0.646 1.964 - 2TET H38 88 3.713 0.690 2.108 - 3TET C45 89 3.486 0.416 2.405 - 3TET O5 90 3.486 0.490 2.506 - 3TET C46 91 3.611 0.398 2.330 - 3TET C47 92 3.730 0.449 2.378 - 3TET C48 93 3.846 0.436 2.311 - 3TET C49 94 3.853 0.384 2.185 - 3TET C50 95 3.975 0.386 2.095 - 3TET C51 96 4.019 0.276 2.021 - 3TET C52 97 4.132 0.284 1.936 - 3TET C53 98 4.210 0.403 1.938 - 3TET O6 99 4.312 0.400 1.843 - 3TET C54 100 4.441 0.471 1.869 - 3TET C55 101 4.181 0.508 2.029 - 3TET C56 102 4.063 0.496 2.102 - 3TET C57 103 3.951 0.139 2.018 - 3TET C58 104 3.923 0.074 1.905 - 3TET C59 105 3.874 -0.050 1.906 - 3TET C60 106 3.857 -0.120 2.026 - 3TET C61 107 3.886 -0.056 2.147 - 3TET C62 108 3.932 0.073 2.138 - 3TET C63 109 3.863 -0.121 2.280 - 3TET N3 110 3.842 -0.027 2.392 - 3TET C64 111 3.984 -0.214 2.319 - 3TET C65 112 3.734 0.337 2.132 - 3TET C66 113 3.613 0.345 2.197 - 3TET H39 114 3.727 0.493 2.478 - 3TET H40 115 3.941 0.467 2.354 - 3TET H41 116 4.166 0.202 1.875 - 3TET H42 117 4.507 0.470 1.782 - 3TET H43 118 4.480 0.427 1.962 - 3TET H44 119 4.405 0.573 1.877 - 3TET H45 120 4.241 0.597 2.033 - 3TET H46 121 4.041 0.572 2.176 - 3TET H47 122 3.945 0.120 1.809 - 3TET H48 123 3.845 -0.099 1.814 - 3TET H49 124 3.828 -0.225 2.031 - 3TET H50 125 3.959 0.125 2.229 - 3TET H51 126 3.786 -0.197 2.263 - 3TET H52 127 3.905 -0.025 2.472 - 3TET H53 128 3.963 -0.271 2.411 - 3TET H54 129 4.072 -0.151 2.341 - 3TET H55 130 4.016 -0.292 2.249 - 3TET H56 131 3.741 0.292 2.033 - 3TET H57 132 3.528 0.309 2.140 - 4TET C67 133 3.714 0.019 2.426 - 4TET O7 134 3.620 -0.015 2.363 - 4TET C68 135 3.693 0.114 2.541 - 4TET C69 136 3.567 0.123 2.598 - 4TET C70 137 3.543 0.212 2.708 - 4TET C71 138 3.646 0.285 2.759 - 4TET C72 139 3.621 0.376 2.867 - 4TET C73 140 3.708 0.366 2.983 - 4TET C74 141 3.680 0.450 3.089 - 4TET C75 142 3.579 0.549 3.091 - 4TET O8 143 3.555 0.637 3.197 - 4TET C76 144 3.629 0.623 3.319 - 4TET C77 145 3.499 0.562 2.973 - 4TET C78 146 3.520 0.473 2.862 - 4TET C79 147 3.812 0.261 3.009 - 4TET C80 148 3.929 0.289 3.080 - 4TET C81 149 4.024 0.193 3.107 - 4TET C82 150 4.006 0.061 3.073 - 4TET C83 151 3.891 0.023 3.006 - 4TET C84 152 3.793 0.122 2.979 - 4TET C85 153 3.875 -0.120 2.952 - 4TET N4 154 3.892 -0.109 2.812 - 4TET C86 155 3.736 -0.183 2.977 - 4TET C87 156 3.772 0.283 2.700 - 4TET C88 157 3.800 0.197 2.591 - 4TET H58 158 3.492 0.050 2.571 - 4TET H59 159 3.444 0.216 2.753 - 4TET H60 160 3.742 0.444 3.179 - 4TET H61 161 3.736 0.630 3.297 - 4TET H62 162 3.610 0.526 3.366 - 4TET H63 163 3.604 0.697 3.395 - 4TET H64 164 3.425 0.641 2.977 - 4TET H65 165 3.456 0.478 2.774 - 4TET H66 166 3.959 0.389 3.108 - 4TET H67 167 4.120 0.224 3.146 - 4TET H68 168 4.086 -0.006 3.102 - 4TET H69 169 3.697 0.090 2.940 - 4TET H70 170 3.959 -0.172 3.000 - 4TET H71 171 3.811 -0.087 2.754 - 4TET H72 172 3.732 -0.277 2.921 - 4TET H73 173 3.653 -0.119 2.945 - 4TET H74 174 3.720 -0.209 3.082 - 4TET H75 175 3.863 0.328 2.738 - 4TET H76 176 3.899 0.187 2.549 - 5CAP C89 177 3.796 1.006 1.787 - 5CAP O9 178 3.799 1.032 1.926 - 5CAP H77 179 3.881 0.939 1.769 - 5CAP H78 180 3.816 1.096 1.728 - 5CAP H79 181 3.711 0.949 1.748 - 6CAP C90 182 4.360 -0.135 2.876 - 6CAP C91 183 4.258 -0.092 2.767 - 6CAP C92 184 4.286 -0.176 2.639 - 6CAP C93 185 4.274 0.061 2.737 - 6CAP O10 186 4.123 -0.112 2.824 - 6CAP C94 187 4.011 -0.083 2.751 - 6CAP O11 188 4.007 -0.054 2.632 - 6CAP H80 189 4.361 -0.244 2.877 - 6CAP H81 190 4.327 -0.096 2.972 - 6CAP H82 191 4.460 -0.096 2.855 - 6CAP H83 192 4.261 -0.280 2.658 - 6CAP H84 193 4.390 -0.154 2.612 - 6CAP H85 194 4.218 -0.140 2.562 - 6CAP H86 195 4.248 0.122 2.823 - 6CAP H87 196 4.381 0.070 2.717 - 6CAP H88 197 4.215 0.098 2.653 - 4.32070 4.32070 4.32070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136000.0 - 197 - 1TET C1 1 3.470 1.110 2.123 - 1TET O1 2 3.357 1.145 2.092 - 1TET C2 3 3.522 1.157 2.253 - 1TET C3 4 3.434 1.188 2.364 - 1TET C4 5 3.493 1.233 2.485 - 1TET C5 6 3.635 1.261 2.490 - 1TET C6 7 3.696 1.295 2.618 - 1TET C7 8 3.823 1.244 2.666 - 1TET C8 9 3.881 1.303 2.780 - 1TET C9 10 3.818 1.408 2.845 - 1TET O2 11 3.870 1.470 2.958 - 1TET C10 12 3.969 1.407 3.035 - 1TET C11 13 3.697 1.453 2.797 - 1TET C12 14 3.638 1.392 2.691 - 1TET C13 15 3.900 1.134 2.604 - 1TET C14 16 4.037 1.161 2.575 - 1TET C15 17 4.121 1.052 2.538 - 1TET C16 18 4.062 0.930 2.504 - 1TET C17 19 3.920 0.907 2.521 - 1TET C18 20 3.843 1.013 2.564 - 1TET C19 21 3.853 0.774 2.491 - 1TET N1 22 3.729 0.794 2.417 - 1TET C20 23 3.814 0.697 2.627 - 1TET C21 24 3.710 1.237 2.375 - 1TET C22 25 3.660 1.191 2.259 - 1TET H1 26 3.327 1.168 2.355 - 1TET H2 27 3.437 1.242 2.576 - 1TET H3 28 3.976 1.267 2.817 - 1TET H4 29 3.979 1.461 3.129 - 1TET H5 30 4.065 1.408 2.983 - 1TET H6 31 3.955 1.300 3.049 - 1TET H7 32 3.652 1.536 2.850 - 1TET H8 33 3.548 1.437 2.650 - 1TET H9 34 4.080 1.255 2.608 - 1TET H10 35 4.227 1.064 2.522 - 1TET H11 36 4.128 0.851 2.472 - 1TET H12 37 3.737 1.003 2.585 - 1TET H13 38 3.929 0.709 2.445 - 1TET H14 39 3.642 0.780 2.468 - 1TET H15 40 3.755 0.765 2.690 - 1TET H16 41 3.900 0.662 2.686 - 1TET H17 42 3.758 0.604 2.609 - 1TET H18 43 3.819 1.245 2.375 - 1TET H19 44 3.729 1.175 2.177 - 2TET C23 45 3.717 0.773 2.280 - 2TET O3 46 3.822 0.764 2.217 - 2TET C24 47 3.583 0.751 2.211 - 2TET C25 48 3.466 0.802 2.270 - 2TET C26 49 3.342 0.785 2.203 - 2TET C27 50 3.328 0.717 2.089 - 2TET C28 51 3.198 0.704 2.024 - 2TET C29 52 3.084 0.655 2.088 - 2TET C30 53 2.961 0.647 2.022 - 2TET C31 54 2.945 0.678 1.885 - 2TET O4 55 2.816 0.663 1.835 - 2TET C32 56 2.795 0.685 1.695 - 2TET C33 57 3.059 0.718 1.821 - 2TET C34 58 3.184 0.733 1.887 - 2TET C35 59 3.087 0.618 2.232 - 2TET C36 60 2.998 0.672 2.323 - 2TET C37 61 2.998 0.635 2.455 - 2TET C38 62 3.090 0.536 2.495 - 2TET C39 63 3.174 0.474 2.407 - 2TET C40 64 3.176 0.521 2.277 - 2TET C41 65 3.269 0.361 2.447 - 2TET N2 66 3.387 0.348 2.371 - 2TET C42 67 3.203 0.223 2.431 - 2TET C43 68 3.444 0.659 2.031 - 2TET C44 69 3.572 0.676 2.090 - 2TET H20 70 3.471 0.863 2.359 - 2TET H21 71 3.259 0.825 2.260 - 2TET H22 72 2.881 0.607 2.083 - 2TET H23 73 2.691 0.669 1.667 - 2TET H24 74 2.844 0.603 1.642 - 2TET H25 75 2.826 0.783 1.659 - 2TET H26 76 3.050 0.742 1.715 - 2TET H27 77 3.277 0.749 1.835 - 2TET H28 78 2.925 0.746 2.292 - 2TET H29 79 2.927 0.673 2.528 - 2TET H30 80 3.083 0.508 2.599 - 2TET H31 81 3.243 0.467 2.211 - 2TET H32 82 3.288 0.372 2.555 - 2TET H33 83 3.392 0.270 2.307 - 2TET H34 84 3.267 0.153 2.483 - 2TET H35 85 3.196 0.194 2.325 - 2TET H36 86 3.104 0.227 2.479 - 2TET H37 87 3.432 0.605 1.938 - 2TET H38 88 3.659 0.630 2.046 - 3TET C45 89 3.500 0.415 2.393 - 3TET O5 90 3.502 0.498 2.481 - 3TET C46 91 3.621 0.391 2.314 - 3TET C47 92 3.748 0.431 2.361 - 3TET C48 93 3.857 0.416 2.276 - 3TET C49 94 3.845 0.375 2.142 - 3TET C50 95 3.967 0.364 2.062 - 3TET C51 96 4.000 0.249 1.988 - 3TET C52 97 4.107 0.255 1.896 - 3TET C53 98 4.183 0.376 1.880 - 3TET O6 99 4.291 0.377 1.795 - 3TET C54 100 4.409 0.453 1.834 - 3TET C55 101 4.152 0.486 1.963 - 3TET C56 102 4.048 0.480 2.052 - 3TET C57 103 3.930 0.123 2.001 - 3TET C58 104 3.895 0.048 1.887 - 3TET C59 105 3.829 -0.077 1.898 - 3TET C60 106 3.800 -0.128 2.022 - 3TET C61 107 3.824 -0.055 2.139 - 3TET C62 108 3.894 0.068 2.123 - 3TET C63 109 3.797 -0.108 2.274 - 3TET N3 110 3.790 -0.012 2.388 - 3TET C64 111 3.888 -0.218 2.317 - 3TET C65 112 3.718 0.330 2.101 - 3TET C66 113 3.612 0.336 2.185 - 3TET H39 114 3.772 0.467 2.461 - 3TET H40 115 3.954 0.438 2.321 - 3TET H41 116 4.141 0.164 1.848 - 3TET H42 117 4.450 0.428 1.932 - 3TET H43 118 4.383 0.559 1.825 - 3TET H44 119 4.483 0.433 1.756 - 3TET H45 120 4.211 0.577 1.958 - 3TET H46 121 4.027 0.570 2.111 - 3TET H47 122 3.927 0.091 1.793 - 3TET H48 123 3.796 -0.114 1.802 - 3TET H49 124 3.757 -0.228 2.016 - 3TET H50 125 3.917 0.121 2.215 - 3TET H51 126 3.696 -0.147 2.263 - 3TET H52 127 3.867 -0.018 2.454 - 3TET H53 128 3.860 -0.254 2.416 - 3TET H54 129 3.993 -0.186 2.318 - 3TET H55 130 3.877 -0.298 2.245 - 3TET H56 131 3.711 0.293 1.999 - 3TET H57 132 3.512 0.309 2.156 - 4TET C67 133 3.672 0.043 2.434 - 4TET O7 134 3.575 0.037 2.358 - 4TET C68 135 3.674 0.127 2.559 - 4TET C69 136 3.554 0.161 2.622 - 4TET C70 137 3.551 0.251 2.730 - 4TET C71 138 3.671 0.308 2.776 - 4TET C72 139 3.666 0.400 2.887 - 4TET C73 140 3.750 0.403 2.997 - 4TET C74 141 3.740 0.504 3.094 - 4TET C75 142 3.655 0.611 3.085 - 4TET O8 143 3.641 0.718 3.165 - 4TET C76 144 3.740 0.737 3.267 - 4TET C77 145 3.566 0.605 2.976 - 4TET C78 146 3.567 0.503 2.880 - 4TET C79 147 3.855 0.306 3.020 - 4TET C80 148 3.988 0.342 3.065 - 4TET C81 149 4.088 0.245 3.088 - 4TET C82 150 4.061 0.110 3.053 - 4TET C83 151 3.933 0.076 3.004 - 4TET C84 152 3.831 0.170 2.999 - 4TET C85 153 3.906 -0.068 2.962 - 4TET N4 154 3.895 -0.074 2.819 - 4TET C86 155 3.785 -0.129 3.035 - 4TET C87 156 3.788 0.281 2.707 - 4TET C88 157 3.786 0.194 2.597 - 4TET H58 158 3.457 0.119 2.596 - 4TET H59 159 3.458 0.273 2.779 - 4TET H60 160 3.810 0.494 3.178 - 4TET H61 161 3.833 0.778 3.226 - 4TET H62 162 3.760 0.643 3.320 - 4TET H63 163 3.704 0.818 3.330 - 4TET H64 164 3.491 0.684 2.972 - 4TET H65 165 3.506 0.510 2.791 - 4TET H66 166 4.013 0.445 3.087 - 4TET H67 167 4.179 0.284 3.131 - 4TET H68 168 4.150 0.048 3.065 - 4TET H69 169 3.732 0.142 2.966 - 4TET H70 170 3.993 -0.128 2.990 - 4TET H71 171 3.822 -0.016 2.775 - 4TET H72 172 3.693 -0.078 3.007 - 4TET H73 173 3.790 -0.120 3.144 - 4TET H74 174 3.777 -0.237 3.016 - 4TET H75 175 3.879 0.338 2.727 - 4TET H76 176 3.880 0.197 2.544 - 5CAP C89 177 3.492 1.005 1.909 - 5CAP O9 178 3.553 1.029 2.040 - 5CAP H77 179 3.568 0.950 1.853 - 5CAP H78 180 3.476 1.104 1.866 - 5CAP H79 181 3.399 0.949 1.917 - 6CAP C90 182 4.274 -0.198 2.617 - 6CAP C91 183 4.243 -0.083 2.715 - 6CAP C92 184 4.236 0.050 2.648 - 6CAP C93 185 4.359 -0.084 2.817 - 6CAP O10 186 4.121 -0.112 2.787 - 6CAP C94 187 3.995 -0.098 2.733 - 6CAP O11 188 3.971 -0.095 2.613 - 6CAP H80 189 4.198 -0.200 2.539 - 6CAP H81 190 4.286 -0.297 2.661 - 6CAP H82 191 4.368 -0.181 2.564 - 6CAP H83 192 4.330 0.081 2.602 - 6CAP H84 193 4.213 0.122 2.728 - 6CAP H85 194 4.165 0.060 2.564 - 6CAP H86 195 4.375 -0.175 2.875 - 6CAP H87 196 4.456 -0.066 2.769 - 6CAP H88 197 4.340 0.005 2.876 - 4.33823 4.33823 4.33823 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138000.0 - 197 - 1TET C1 1 4.247 1.218 2.649 - 1TET O1 2 4.271 1.196 2.762 - 1TET C2 3 4.112 1.262 2.619 - 1TET C3 4 4.076 1.280 2.486 - 1TET C4 5 3.949 1.333 2.453 - 1TET C5 6 3.852 1.360 2.552 - 1TET C6 7 3.723 1.416 2.524 - 1TET C7 8 3.603 1.353 2.554 - 1TET C8 9 3.481 1.412 2.527 - 1TET C9 10 3.475 1.539 2.472 - 1TET O2 11 3.347 1.581 2.434 - 1TET C10 12 3.317 1.714 2.400 - 1TET C11 13 3.597 1.609 2.442 - 1TET C12 14 3.714 1.543 2.465 - 1TET C13 15 3.601 1.220 2.614 - 1TET C14 16 3.534 1.198 2.738 - 1TET C15 17 3.544 1.072 2.802 - 1TET C16 18 3.625 0.973 2.744 - 1TET C17 19 3.682 0.992 2.621 - 1TET C18 20 3.671 1.113 2.560 - 1TET C19 21 3.743 0.875 2.541 - 1TET N1 22 3.642 0.832 2.445 - 1TET C20 23 3.797 0.757 2.623 - 1TET C21 24 3.889 1.347 2.687 - 1TET C22 25 4.017 1.300 2.721 - 1TET H1 26 4.140 1.261 2.399 - 1TET H2 27 3.924 1.352 2.349 - 1TET H3 28 3.388 1.364 2.554 - 1TET H4 29 3.210 1.734 2.397 - 1TET H5 30 3.355 1.739 2.300 - 1TET H6 31 3.360 1.784 2.471 - 1TET H7 32 3.594 1.711 2.406 - 1TET H8 33 3.810 1.590 2.447 - 1TET H9 34 3.481 1.273 2.795 - 1TET H10 35 3.500 1.063 2.900 - 1TET H11 36 3.640 0.882 2.801 - 1TET H12 37 3.708 1.130 2.460 - 1TET H13 38 3.828 0.922 2.493 - 1TET H14 39 3.546 0.856 2.467 - 1TET H15 40 3.709 0.700 2.649 - 1TET H16 41 3.854 0.789 2.710 - 1TET H17 42 3.864 0.699 2.558 - 1TET H18 43 3.817 1.370 2.765 - 1TET H19 44 4.036 1.298 2.827 - 2TET C23 45 3.663 0.764 2.326 - 2TET O3 46 3.782 0.747 2.292 - 2TET C24 47 3.548 0.738 2.231 - 2TET C25 48 3.422 0.788 2.258 - 2TET C26 49 3.316 0.755 2.176 - 2TET C27 50 3.337 0.664 2.068 - 2TET C28 51 3.234 0.619 1.974 - 2TET C29 52 3.109 0.566 2.005 - 2TET C30 53 3.011 0.541 1.908 - 2TET C31 54 3.037 0.580 1.772 - 2TET O4 55 2.934 0.550 1.685 - 2TET C32 56 2.945 0.584 1.546 - 2TET C33 57 3.155 0.648 1.744 - 2TET C34 58 3.251 0.671 1.842 - 2TET C35 59 3.084 0.527 2.138 - 2TET C36 60 2.979 0.580 2.207 - 2TET C37 61 2.951 0.552 2.344 - 2TET C38 62 3.024 0.451 2.406 - 2TET C39 63 3.127 0.383 2.335 - 2TET C40 64 3.153 0.420 2.203 - 2TET C41 65 3.194 0.270 2.408 - 2TET N2 66 3.336 0.267 2.363 - 2TET C42 67 3.130 0.139 2.381 - 2TET C43 68 3.467 0.622 2.041 - 2TET C44 69 3.569 0.662 2.119 - 2TET H20 70 3.400 0.857 2.340 - 2TET H21 71 3.215 0.791 2.190 - 2TET H22 72 2.913 0.498 1.929 - 2TET H23 73 2.950 0.693 1.540 - 2TET H24 74 2.864 0.546 1.483 - 2TET H25 75 3.040 0.542 1.511 - 2TET H26 76 3.176 0.680 1.642 - 2TET H27 77 3.341 0.722 1.811 - 2TET H28 78 2.928 0.656 2.151 - 2TET H29 79 2.875 0.609 2.398 - 2TET H30 80 3.009 0.425 2.510 - 2TET H31 81 3.218 0.370 2.133 - 2TET H32 82 3.197 0.281 2.517 - 2TET H33 83 3.347 0.204 2.284 - 2TET H34 84 3.180 0.054 2.425 - 2TET H35 85 3.129 0.118 2.273 - 2TET H36 86 3.026 0.135 2.411 - 2TET H37 87 3.495 0.562 1.956 - 2TET H38 88 3.668 0.622 2.094 - 3TET C45 89 3.428 0.359 2.392 - 3TET O5 90 3.407 0.437 2.485 - 3TET C46 91 3.561 0.365 2.330 - 3TET C47 92 3.667 0.420 2.395 - 3TET C48 93 3.791 0.424 2.326 - 3TET C49 94 3.813 0.374 2.199 - 3TET C50 95 3.950 0.380 2.139 - 3TET C51 96 4.011 0.274 2.064 - 3TET C52 97 4.135 0.305 2.005 - 3TET C53 98 4.198 0.425 2.025 - 3TET O6 99 4.331 0.448 1.980 - 3TET C54 100 4.360 0.415 1.843 - 3TET C55 101 4.146 0.518 2.113 - 3TET C56 102 4.017 0.505 2.165 - 3TET C57 103 3.963 0.136 2.041 - 3TET C58 104 3.945 0.082 1.915 - 3TET C59 105 3.894 -0.048 1.893 - 3TET C60 106 3.862 -0.127 2.008 - 3TET C61 107 3.880 -0.075 2.139 - 3TET C62 108 3.932 0.054 2.149 - 3TET C63 109 3.850 -0.156 2.262 - 3TET N3 110 3.820 -0.077 2.386 - 3TET C64 111 3.970 -0.244 2.288 - 3TET C65 112 3.707 0.306 2.143 - 3TET C66 113 3.584 0.305 2.201 - 3TET H39 114 3.665 0.457 2.497 - 3TET H40 115 3.873 0.469 2.382 - 3TET H41 116 4.192 0.228 1.954 - 3TET H42 117 4.289 0.466 1.776 - 3TET H43 118 4.366 0.306 1.831 - 3TET H44 119 4.462 0.449 1.823 - 3TET H45 120 4.209 0.604 2.131 - 3TET H46 121 3.969 0.580 2.228 - 3TET H47 122 3.976 0.146 1.834 - 3TET H48 123 3.873 -0.083 1.792 - 3TET H49 124 3.827 -0.229 2.005 - 3TET H50 125 3.959 0.079 2.252 - 3TET H51 126 3.768 -0.224 2.238 - 3TET H52 127 3.895 -0.074 2.454 - 3TET H53 128 4.057 -0.181 2.273 - 3TET H54 129 3.965 -0.330 2.221 - 3TET H55 130 3.968 -0.275 2.394 - 3TET H56 131 3.712 0.253 2.048 - 3TET H57 132 3.499 0.258 2.152 - 4TET C67 133 3.697 -0.022 2.414 - 4TET O7 134 3.602 -0.051 2.338 - 4TET C68 135 3.690 0.071 2.527 - 4TET C69 136 3.566 0.100 2.589 - 4TET C70 137 3.554 0.188 2.696 - 4TET C71 138 3.667 0.260 2.742 - 4TET C72 139 3.649 0.365 2.842 - 4TET C73 140 3.730 0.374 2.960 - 4TET C74 141 3.703 0.485 3.056 - 4TET C75 142 3.600 0.577 3.028 - 4TET O8 143 3.579 0.676 3.119 - 4TET C76 144 3.477 0.769 3.105 - 4TET C77 145 3.514 0.556 2.918 - 4TET C78 146 3.543 0.452 2.823 - 4TET C79 147 3.830 0.281 3.000 - 4TET C80 148 3.949 0.329 3.055 - 4TET C81 149 4.047 0.239 3.090 - 4TET C82 150 4.030 0.097 3.066 - 4TET C83 151 3.911 0.050 3.012 - 4TET C84 152 3.808 0.141 2.982 - 4TET C85 153 3.906 -0.103 2.975 - 4TET N4 154 3.897 -0.113 2.829 - 4TET C86 155 3.779 -0.155 3.045 - 4TET C87 156 3.789 0.229 2.686 - 4TET C88 157 3.800 0.135 2.585 - 4TET H58 158 3.475 0.056 2.548 - 4TET H59 159 3.457 0.195 2.744 - 4TET H60 160 3.753 0.500 3.151 - 4TET H61 161 3.487 0.825 3.012 - 4TET H62 162 3.488 0.830 3.195 - 4TET H63 163 3.382 0.714 3.102 - 4TET H64 164 3.429 0.621 2.896 - 4TET H65 165 3.490 0.448 2.729 - 4TET H66 166 3.961 0.435 3.075 - 4TET H67 167 4.143 0.276 3.129 - 4TET H68 168 4.109 0.029 3.091 - 4TET H69 169 3.721 0.100 2.931 - 4TET H70 170 3.988 -0.162 3.018 - 4TET H71 171 3.823 -0.059 2.783 - 4TET H72 172 3.777 -0.123 3.149 - 4TET H73 173 3.777 -0.263 3.054 - 4TET H74 174 3.690 -0.120 2.990 - 4TET H75 175 3.876 0.290 2.711 - 4TET H76 176 3.901 0.116 2.549 - 5CAP C89 177 4.464 1.146 2.577 - 5CAP O9 178 4.336 1.200 2.545 - 5CAP H77 179 4.522 1.213 2.641 - 5CAP H78 180 4.523 1.154 2.485 - 5CAP H79 181 4.459 1.045 2.618 - 6CAP C90 182 4.354 -0.162 2.802 - 6CAP C91 183 4.243 -0.147 2.708 - 6CAP C92 184 4.243 -0.261 2.605 - 6CAP C93 185 4.257 -0.011 2.645 - 6CAP O10 186 4.126 -0.152 2.794 - 6CAP C94 187 4.001 -0.140 2.745 - 6CAP O11 188 3.963 -0.132 2.634 - 6CAP H80 189 4.346 -0.085 2.880 - 6CAP H81 190 4.452 -0.152 2.755 - 6CAP H82 191 4.345 -0.257 2.855 - 6CAP H83 192 4.164 -0.259 2.530 - 6CAP H84 193 4.225 -0.358 2.652 - 6CAP H85 194 4.336 -0.264 2.549 - 6CAP H86 195 4.333 -0.013 2.566 - 6CAP H87 196 4.166 0.024 2.598 - 6CAP H88 197 4.279 0.071 2.716 - 4.35096 4.35096 4.35096 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140000.0 - 197 - 1TET C1 1 3.512 1.069 1.993 - 1TET O1 2 3.394 1.029 1.975 - 1TET C2 3 3.547 1.154 2.111 - 1TET C3 4 3.454 1.189 2.209 - 1TET C4 5 3.496 1.268 2.320 - 1TET C5 6 3.626 1.311 2.336 - 1TET C6 7 3.659 1.392 2.454 - 1TET C7 8 3.777 1.375 2.535 - 1TET C8 9 3.793 1.460 2.646 - 1TET C9 10 3.695 1.559 2.678 - 1TET O2 11 3.693 1.635 2.788 - 1TET C10 12 3.780 1.600 2.897 - 1TET C11 13 3.584 1.572 2.597 - 1TET C12 14 3.569 1.498 2.480 - 1TET C13 15 3.879 1.268 2.502 - 1TET C14 16 4.015 1.299 2.478 - 1TET C15 17 4.104 1.201 2.432 - 1TET C16 18 4.066 1.072 2.416 - 1TET C17 19 3.933 1.030 2.440 - 1TET C18 20 3.845 1.131 2.489 - 1TET C19 21 3.896 0.887 2.424 - 1TET N1 22 3.772 0.876 2.355 - 1TET C20 23 3.893 0.812 2.565 - 1TET C21 24 3.726 1.270 2.242 - 1TET C22 25 3.681 1.197 2.132 - 1TET H1 26 3.347 1.176 2.199 - 1TET H2 27 3.426 1.294 2.399 - 1TET H3 28 3.878 1.444 2.713 - 1TET H4 29 3.775 1.493 2.918 - 1TET H5 30 3.753 1.664 2.982 - 1TET H6 31 3.884 1.627 2.876 - 1TET H7 32 3.513 1.652 2.622 - 1TET H8 33 3.490 1.517 2.409 - 1TET H9 34 4.054 1.398 2.489 - 1TET H10 35 4.206 1.230 2.409 - 1TET H11 36 4.141 1.003 2.378 - 1TET H12 37 3.741 1.106 2.505 - 1TET H13 38 3.975 0.837 2.366 - 1TET H14 39 3.688 0.882 2.414 - 1TET H15 40 3.869 0.706 2.550 - 1TET H16 41 3.818 0.847 2.636 - 1TET H17 42 3.991 0.822 2.613 - 1TET H18 43 3.829 1.306 2.243 - 1TET H19 44 3.754 1.189 2.051 - 2TET C23 45 3.755 0.831 2.228 - 2TET O3 46 3.854 0.803 2.158 - 2TET C24 47 3.619 0.793 2.177 - 2TET C25 48 3.510 0.848 2.249 - 2TET C26 49 3.380 0.808 2.226 - 2TET C27 50 3.356 0.731 2.111 - 2TET C28 51 3.215 0.714 2.064 - 2TET C29 52 3.110 0.671 2.146 - 2TET C30 53 2.982 0.676 2.096 - 2TET C31 54 2.951 0.712 1.967 - 2TET O4 55 2.818 0.691 1.930 - 2TET C32 56 2.792 0.708 1.793 - 2TET C33 57 3.057 0.745 1.881 - 2TET C34 58 3.187 0.746 1.930 - 2TET C35 59 3.121 0.622 2.286 - 2TET C36 60 3.034 0.672 2.387 - 2TET C37 61 3.044 0.618 2.518 - 2TET C38 62 3.147 0.526 2.549 - 2TET C39 63 3.231 0.480 2.453 - 2TET C40 64 3.220 0.524 2.322 - 2TET C41 65 3.317 0.359 2.485 - 2TET N2 66 3.446 0.375 2.420 - 2TET C42 67 3.257 0.239 2.416 - 2TET C43 68 3.463 0.679 2.034 - 2TET C44 69 3.598 0.704 2.070 - 2TET H20 70 3.525 0.925 2.323 - 2TET H21 71 3.297 0.844 2.286 - 2TET H22 72 2.898 0.645 2.157 - 2TET H23 73 2.866 0.662 1.726 - 2TET H24 74 2.777 0.814 1.778 - 2TET H25 75 2.705 0.652 1.759 - 2TET H26 76 3.039 0.783 1.782 - 2TET H27 77 3.266 0.780 1.863 - 2TET H28 78 2.958 0.746 2.366 - 2TET H29 79 2.976 0.646 2.599 - 2TET H30 80 3.154 0.487 2.650 - 2TET H31 81 3.286 0.477 2.250 - 2TET H32 82 3.340 0.344 2.591 - 2TET H33 83 3.462 0.305 2.348 - 2TET H34 84 3.242 0.264 2.310 - 2TET H35 85 3.159 0.214 2.457 - 2TET H36 86 3.315 0.147 2.426 - 2TET H37 87 3.426 0.621 1.950 - 2TET H38 88 3.680 0.663 2.012 - 3TET C45 89 3.557 0.452 2.460 - 3TET O5 90 3.552 0.519 2.564 - 3TET C46 91 3.679 0.436 2.381 - 3TET C47 92 3.808 0.446 2.440 - 3TET C48 93 3.922 0.455 2.359 - 3TET C49 94 3.909 0.431 2.225 - 3TET C50 95 4.029 0.429 2.143 - 3TET C51 96 4.063 0.321 2.054 - 3TET C52 97 4.178 0.332 1.979 - 3TET C53 98 4.260 0.449 1.982 - 3TET O6 99 4.369 0.465 1.897 - 3TET C54 100 4.377 0.380 1.779 - 3TET C55 101 4.233 0.550 2.075 - 3TET C56 102 4.116 0.542 2.147 - 3TET C57 103 4.000 0.189 2.048 - 3TET C58 104 3.972 0.138 1.925 - 3TET C59 105 3.886 0.025 1.912 - 3TET C60 106 3.833 -0.033 2.029 - 3TET C61 107 3.851 0.022 2.154 - 3TET C62 108 3.941 0.129 2.157 - 3TET C63 109 3.791 -0.048 2.277 - 3TET N3 110 3.793 0.033 2.399 - 3TET C64 111 3.880 -0.172 2.300 - 3TET C65 112 3.784 0.413 2.169 - 3TET C66 113 3.671 0.420 2.243 - 3TET H39 114 3.807 0.464 2.547 - 3TET H40 115 4.020 0.474 2.401 - 3TET H41 116 4.209 0.244 1.922 - 3TET H42 117 4.413 0.280 1.806 - 3TET H43 118 4.444 0.424 1.705 - 3TET H44 119 4.278 0.375 1.732 - 3TET H45 120 4.302 0.635 2.077 - 3TET H46 121 4.086 0.624 2.211 - 3TET H47 122 4.014 0.185 1.837 - 3TET H48 123 3.883 -0.029 1.817 - 3TET H49 124 3.780 -0.127 2.013 - 3TET H50 125 3.960 0.171 2.256 - 3TET H51 126 3.695 -0.084 2.244 - 3TET H52 127 3.852 -0.001 2.474 - 3TET H53 128 3.980 -0.144 2.337 - 3TET H54 129 3.895 -0.232 2.209 - 3TET H55 130 3.832 -0.232 2.378 - 3TET H56 131 3.765 0.387 2.065 - 3TET H57 132 3.573 0.421 2.196 - 4TET C67 133 3.684 0.106 2.437 - 4TET O7 134 3.585 0.123 2.365 - 4TET C68 135 3.675 0.151 2.574 - 4TET C69 136 3.552 0.161 2.640 - 4TET C70 137 3.550 0.211 2.764 - 4TET C71 138 3.664 0.246 2.845 - 4TET C72 139 3.642 0.293 2.987 - 4TET C73 140 3.738 0.262 3.093 - 4TET C74 141 3.723 0.324 3.220 - 4TET C75 142 3.618 0.403 3.239 - 4TET O8 143 3.590 0.436 3.374 - 4TET C76 144 3.470 0.497 3.418 - 4TET C77 145 3.527 0.434 3.140 - 4TET C78 146 3.538 0.371 3.016 - 4TET C79 147 3.836 0.149 3.086 - 4TET C80 148 3.959 0.157 3.157 - 4TET C81 149 4.058 0.053 3.156 - 4TET C82 150 4.028 -0.061 3.090 - 4TET C83 151 3.903 -0.079 3.030 - 4TET C84 152 3.812 0.027 3.024 - 4TET C85 153 3.885 -0.202 2.957 - 4TET N4 154 3.862 -0.174 2.816 - 4TET C86 155 3.765 -0.280 3.005 - 4TET C87 156 3.785 0.239 2.778 - 4TET C88 157 3.791 0.191 2.644 - 4TET H58 158 3.465 0.115 2.593 - 4TET H59 159 3.449 0.213 2.806 - 4TET H60 160 3.780 0.299 3.309 - 4TET H61 161 3.441 0.584 3.359 - 4TET H62 162 3.481 0.526 3.524 - 4TET H63 163 3.398 0.415 3.416 - 4TET H64 164 3.443 0.499 3.157 - 4TET H65 165 3.466 0.403 2.942 - 4TET H66 166 3.987 0.244 3.215 - 4TET H67 167 4.154 0.067 3.205 - 4TET H68 168 4.113 -0.129 3.091 - 4TET H69 169 3.719 0.018 2.967 - 4TET H70 170 3.966 -0.274 2.969 - 4TET H71 171 3.799 -0.097 2.797 - 4TET H72 172 3.683 -0.209 3.018 - 4TET H73 173 3.790 -0.319 3.105 - 4TET H74 174 3.739 -0.367 2.944 - 4TET H75 175 3.876 0.269 2.826 - 4TET H76 176 3.885 0.189 2.591 - 5CAP C89 177 3.583 0.952 1.802 - 5CAP O9 178 3.624 1.018 1.919 - 5CAP H77 179 3.496 0.998 1.754 - 5CAP H78 180 3.549 0.850 1.823 - 5CAP H79 181 3.664 0.951 1.728 - 6CAP C90 182 4.224 -0.190 2.554 - 6CAP C91 183 4.216 -0.194 2.710 - 6CAP C92 184 4.254 -0.059 2.770 - 6CAP C93 185 4.321 -0.290 2.762 - 6CAP O10 186 4.090 -0.229 2.759 - 6CAP C94 187 3.976 -0.160 2.733 - 6CAP O11 188 3.958 -0.080 2.640 - 6CAP H80 189 4.176 -0.276 2.508 - 6CAP H81 190 4.326 -0.172 2.519 - 6CAP H82 191 4.167 -0.103 2.521 - 6CAP H83 192 4.345 -0.023 2.723 - 6CAP H84 193 4.277 -0.062 2.876 - 6CAP H85 194 4.177 0.016 2.746 - 6CAP H86 195 4.299 -0.387 2.716 - 6CAP H87 196 4.420 -0.267 2.723 - 6CAP H88 197 4.312 -0.294 2.871 - 4.33720 4.33720 4.33720 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142000.0 - 197 - 1TET C1 1 3.656 1.568 2.313 - 1TET O1 2 3.618 1.682 2.352 - 1TET C2 3 3.757 1.499 2.392 - 1TET C3 4 3.788 1.360 2.375 - 1TET C4 5 3.884 1.297 2.461 - 1TET C5 6 3.936 1.365 2.575 - 1TET C6 7 4.020 1.301 2.679 - 1TET C7 8 3.973 1.187 2.743 - 1TET C8 9 4.057 1.126 2.834 - 1TET C9 10 4.181 1.180 2.871 - 1TET O2 11 4.258 1.119 2.968 - 1TET C10 12 4.194 1.042 3.070 - 1TET C11 13 4.221 1.300 2.813 - 1TET C12 14 4.144 1.359 2.709 - 1TET C13 15 3.842 1.119 2.714 - 1TET C14 16 3.727 1.196 2.733 - 1TET C15 17 3.603 1.131 2.704 - 1TET C16 18 3.599 0.997 2.657 - 1TET C17 19 3.717 0.923 2.639 - 1TET C18 20 3.835 0.989 2.667 - 1TET C19 21 3.721 0.782 2.582 - 1TET N1 22 3.613 0.751 2.489 - 1TET C20 23 3.709 0.671 2.688 - 1TET C21 24 3.907 1.500 2.590 - 1TET C22 25 3.818 1.561 2.503 - 1TET H1 26 3.744 1.299 2.298 - 1TET H2 27 3.896 1.190 2.454 - 1TET H3 28 4.033 1.026 2.870 - 1TET H4 29 4.259 1.043 3.158 - 1TET H5 30 4.177 0.941 3.029 - 1TET H6 31 4.095 1.077 3.101 - 1TET H7 32 4.313 1.349 2.846 - 1TET H8 33 4.173 1.444 2.649 - 1TET H9 34 3.732 1.297 2.769 - 1TET H10 35 3.506 1.178 2.707 - 1TET H11 36 3.500 0.966 2.624 - 1TET H12 37 3.933 0.943 2.647 - 1TET H13 38 3.822 0.763 2.544 - 1TET H14 39 3.546 0.682 2.526 - 1TET H15 40 3.684 0.578 2.639 - 1TET H16 41 3.633 0.692 2.764 - 1TET H17 42 3.805 0.656 2.739 - 1TET H18 43 3.944 1.558 2.675 - 1TET H19 44 3.796 1.665 2.522 - 2TET C23 45 3.637 0.758 2.355 - 2TET O3 46 3.743 0.806 2.314 - 2TET C24 47 3.522 0.734 2.267 - 2TET C25 48 3.391 0.766 2.304 - 2TET C26 49 3.278 0.739 2.218 - 2TET C27 50 3.298 0.684 2.090 - 2TET C28 51 3.181 0.658 2.002 - 2TET C29 52 3.064 0.603 2.050 - 2TET C30 53 2.954 0.592 1.965 - 2TET C31 54 2.955 0.653 1.831 - 2TET O4 55 2.851 0.650 1.741 - 2TET C32 56 2.736 0.564 1.766 - 2TET C33 57 3.077 0.702 1.785 - 2TET C34 58 3.187 0.700 1.869 - 2TET C35 59 3.047 0.546 2.187 - 2TET C36 60 2.929 0.567 2.260 - 2TET C37 61 2.905 0.514 2.387 - 2TET C38 62 3.007 0.436 2.446 - 2TET C39 63 3.130 0.415 2.379 - 2TET C40 64 3.151 0.470 2.254 - 2TET C41 65 3.244 0.328 2.441 - 2TET N2 66 3.369 0.305 2.370 - 2TET C42 67 3.189 0.186 2.460 - 2TET C43 68 3.430 0.662 2.046 - 2TET C44 69 3.538 0.678 2.138 - 2TET H20 70 3.373 0.806 2.403 - 2TET H21 71 3.182 0.772 2.257 - 2TET H22 72 2.863 0.548 2.006 - 2TET H23 73 2.689 0.586 1.863 - 2TET H24 74 2.760 0.458 1.759 - 2TET H25 75 2.666 0.588 1.685 - 2TET H26 76 3.087 0.729 1.680 - 2TET H27 77 3.275 0.745 1.824 - 2TET H28 78 2.845 0.625 2.221 - 2TET H29 79 2.809 0.543 2.431 - 2TET H30 80 2.982 0.394 2.542 - 2TET H31 81 3.239 0.453 2.193 - 2TET H32 82 3.267 0.366 2.541 - 2TET H33 83 3.371 0.235 2.296 - 2TET H34 84 3.153 0.146 2.364 - 2TET H35 85 3.111 0.179 2.536 - 2TET H36 86 3.267 0.115 2.488 - 2TET H37 87 3.449 0.617 1.950 - 2TET H38 88 3.641 0.659 2.108 - 3TET C45 89 3.480 0.393 2.379 - 3TET O5 90 3.486 0.473 2.473 - 3TET C46 91 3.597 0.366 2.292 - 3TET C47 92 3.721 0.423 2.326 - 3TET C48 93 3.833 0.412 2.245 - 3TET C49 94 3.828 0.361 2.116 - 3TET C50 95 3.947 0.357 2.024 - 3TET C51 96 3.995 0.246 1.957 - 3TET C52 97 4.110 0.259 1.875 - 3TET C53 98 4.189 0.376 1.868 - 3TET O6 99 4.277 0.380 1.768 - 3TET C54 100 4.377 0.488 1.781 - 3TET C55 101 4.144 0.488 1.948 - 3TET C56 102 4.027 0.473 2.020 - 3TET C57 103 3.938 0.111 1.970 - 3TET C58 104 3.907 0.032 1.859 - 3TET C59 105 3.861 -0.098 1.873 - 3TET C60 106 3.841 -0.154 2.002 - 3TET C61 107 3.856 -0.070 2.115 - 3TET C62 108 3.916 0.058 2.097 - 3TET C63 109 3.842 -0.129 2.258 - 3TET N3 110 3.803 -0.030 2.358 - 3TET C64 111 3.973 -0.195 2.293 - 3TET C65 112 3.707 0.302 2.078 - 3TET C66 113 3.596 0.314 2.164 - 3TET H39 114 3.734 0.484 2.415 - 3TET H40 115 3.927 0.444 2.289 - 3TET H41 116 4.149 0.177 1.815 - 3TET H42 117 4.340 0.583 1.740 - 3TET H43 118 4.461 0.456 1.719 - 3TET H44 119 4.408 0.500 1.886 - 3TET H45 120 4.201 0.580 1.952 - 3TET H46 121 3.991 0.555 2.081 - 3TET H47 122 3.911 0.075 1.759 - 3TET H48 123 3.839 -0.158 1.786 - 3TET H49 124 3.810 -0.258 2.010 - 3TET H50 125 3.938 0.119 2.184 - 3TET H51 126 3.767 -0.208 2.248 - 3TET H52 127 3.865 -0.025 2.439 - 3TET H53 128 4.000 -0.266 2.215 - 3TET H54 129 3.973 -0.250 2.387 - 3TET H55 130 4.055 -0.123 2.305 - 3TET H56 131 3.701 0.258 1.980 - 3TET H57 132 3.499 0.284 2.124 - 4TET C67 133 3.671 -0.004 2.395 - 4TET O7 134 3.582 -0.055 2.334 - 4TET C68 135 3.649 0.083 2.513 - 4TET C69 136 3.542 0.053 2.590 - 4TET C70 137 3.506 0.132 2.696 - 4TET C71 138 3.585 0.243 2.721 - 4TET C72 139 3.554 0.333 2.832 - 4TET C73 140 3.638 0.390 2.937 - 4TET C74 141 3.578 0.472 3.033 - 4TET C75 142 3.446 0.517 3.031 - 4TET O8 143 3.385 0.612 3.112 - 4TET C76 144 3.455 0.660 3.226 - 4TET C77 145 3.366 0.470 2.931 - 4TET C78 146 3.420 0.377 2.833 - 4TET C79 147 3.775 0.356 2.953 - 4TET C80 148 3.871 0.457 2.969 - 4TET C81 149 4.011 0.422 2.971 - 4TET C82 150 4.053 0.290 2.958 - 4TET C83 151 3.960 0.185 2.936 - 4TET C84 152 3.821 0.218 2.943 - 4TET C85 153 4.002 0.045 2.910 - 4TET N4 154 3.966 0.005 2.777 - 4TET C86 155 3.947 -0.047 3.010 - 4TET C87 156 3.698 0.275 2.645 - 4TET C88 157 3.730 0.189 2.542 - 4TET H58 158 3.476 -0.031 2.573 - 4TET H59 159 3.413 0.101 2.742 - 4TET H60 160 3.639 0.492 3.121 - 4TET H61 161 3.407 0.744 3.276 - 4TET H62 162 3.552 0.698 3.193 - 4TET H63 163 3.472 0.589 3.307 - 4TET H64 164 3.261 0.497 2.921 - 4TET H65 165 3.361 0.348 2.748 - 4TET H66 166 3.844 0.562 2.977 - 4TET H67 167 4.080 0.505 2.984 - 4TET H68 168 4.158 0.266 2.962 - 4TET H69 169 3.751 0.140 2.914 - 4TET H70 170 4.111 0.044 2.927 - 4TET H71 171 3.882 0.048 2.738 - 4TET H72 172 3.948 -0.000 3.109 - 4TET H73 173 4.012 -0.135 3.008 - 4TET H74 174 3.844 -0.080 2.988 - 4TET H75 175 3.755 0.362 2.676 - 4TET H76 176 3.816 0.207 2.478 - 5CAP C89 177 3.502 1.574 2.131 - 5CAP O9 178 3.603 1.501 2.207 - 5CAP H77 179 3.413 1.585 2.193 - 5CAP H78 180 3.475 1.514 2.042 - 5CAP H79 181 3.544 1.668 2.095 - 6CAP C90 182 4.417 -0.147 2.698 - 6CAP C91 183 4.279 -0.128 2.625 - 6CAP C92 184 4.230 -0.259 2.572 - 6CAP C93 185 4.302 -0.034 2.507 - 6CAP O10 186 4.180 -0.080 2.714 - 6CAP C94 187 4.049 -0.043 2.675 - 6CAP O11 188 4.001 -0.039 2.563 - 6CAP H80 189 4.399 -0.220 2.777 - 6CAP H81 190 4.440 -0.052 2.747 - 6CAP H82 191 4.503 -0.174 2.635 - 6CAP H83 192 4.229 -0.331 2.654 - 6CAP H84 193 4.293 -0.296 2.491 - 6CAP H85 194 4.126 -0.264 2.540 - 6CAP H86 195 4.397 -0.053 2.456 - 6CAP H87 196 4.230 -0.046 2.427 - 6CAP H88 197 4.296 0.068 2.548 - 4.32371 4.32371 4.32371 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148000.0 - 197 - 1TET C1 1 3.304 1.278 2.909 - 1TET O1 2 3.271 1.371 2.980 - 1TET C2 3 3.414 1.304 2.819 - 1TET C3 4 3.429 1.226 2.708 - 1TET C4 5 3.540 1.240 2.621 - 1TET C5 6 3.629 1.347 2.643 - 1TET C6 7 3.746 1.373 2.562 - 1TET C7 8 3.846 1.274 2.535 - 1TET C8 9 3.944 1.310 2.436 - 1TET C9 10 3.956 1.434 2.372 - 1TET O2 11 4.062 1.452 2.288 - 1TET C10 12 4.060 1.564 2.196 - 1TET C11 13 3.859 1.532 2.409 - 1TET C12 14 3.757 1.500 2.504 - 1TET C13 15 3.854 1.140 2.591 - 1TET C14 16 3.820 1.122 2.721 - 1TET C15 17 3.812 0.993 2.776 - 1TET C16 18 3.852 0.883 2.694 - 1TET C17 19 3.894 0.896 2.557 - 1TET C18 20 3.895 1.029 2.513 - 1TET C19 21 3.914 0.785 2.456 - 1TET N1 22 3.781 0.741 2.403 - 1TET C20 23 3.982 0.660 2.519 - 1TET C21 24 3.604 1.429 2.751 - 1TET C22 25 3.502 1.407 2.838 - 1TET H1 26 3.369 1.140 2.680 - 1TET H2 27 3.557 1.166 2.543 - 1TET H3 28 4.023 1.238 2.414 - 1TET H4 29 4.149 1.562 2.132 - 1TET H5 30 4.063 1.658 2.252 - 1TET H6 31 3.970 1.569 2.132 - 1TET H7 32 3.863 1.630 2.363 - 1TET H8 33 3.679 1.574 2.520 - 1TET H9 34 3.795 1.205 2.785 - 1TET H10 35 3.772 0.982 2.876 - 1TET H11 36 3.856 0.778 2.722 - 1TET H12 37 3.924 1.049 2.410 - 1TET H13 38 3.979 0.819 2.376 - 1TET H14 39 3.699 0.756 2.460 - 1TET H15 40 4.068 0.688 2.581 - 1TET H16 41 4.036 0.601 2.444 - 1TET H17 42 3.916 0.599 2.580 - 1TET H18 43 3.670 1.513 2.775 - 1TET H19 44 3.490 1.469 2.926 - 2TET C23 45 3.761 0.704 2.271 - 2TET O3 46 3.865 0.693 2.208 - 2TET C24 47 3.632 0.702 2.204 - 2TET C25 48 3.521 0.772 2.263 - 2TET C26 49 3.400 0.773 2.200 - 2TET C27 50 3.375 0.689 2.089 - 2TET C28 51 3.242 0.696 2.022 - 2TET C29 52 3.121 0.656 2.091 - 2TET C30 53 2.999 0.644 2.016 - 2TET C31 54 2.996 0.675 1.880 - 2TET O4 55 2.881 0.663 1.805 - 2TET C32 56 2.760 0.600 1.855 - 2TET C33 57 3.114 0.712 1.814 - 2TET C34 58 3.232 0.725 1.883 - 2TET C35 59 3.113 0.631 2.236 - 2TET C36 60 3.012 0.702 2.308 - 2TET C37 61 2.993 0.663 2.439 - 2TET C38 62 3.072 0.563 2.498 - 2TET C39 63 3.168 0.491 2.426 - 2TET C40 64 3.188 0.530 2.290 - 2TET C41 65 3.248 0.388 2.508 - 2TET N2 66 3.367 0.349 2.434 - 2TET C42 67 3.167 0.261 2.524 - 2TET C43 68 3.479 0.625 2.027 - 2TET C44 69 3.612 0.632 2.078 - 2TET H20 70 3.538 0.831 2.353 - 2TET H21 71 3.319 0.832 2.241 - 2TET H22 72 2.905 0.609 2.059 - 2TET H23 73 2.773 0.491 1.859 - 2TET H24 74 2.688 0.628 1.778 - 2TET H25 75 2.733 0.638 1.954 - 2TET H26 76 3.097 0.730 1.708 - 2TET H27 77 3.327 0.742 1.832 - 2TET H28 78 2.951 0.769 2.249 - 2TET H29 79 2.916 0.714 2.496 - 2TET H30 80 3.053 0.549 2.604 - 2TET H31 81 3.257 0.480 2.223 - 2TET H32 82 3.274 0.422 2.608 - 2TET H33 83 3.366 0.274 2.366 - 2TET H34 84 3.168 0.200 2.433 - 2TET H35 85 3.063 0.285 2.546 - 2TET H36 86 3.206 0.200 2.606 - 2TET H37 87 3.460 0.570 1.935 - 2TET H38 88 3.690 0.578 2.026 - 3TET C45 89 3.487 0.416 2.438 - 3TET O5 90 3.495 0.521 2.501 - 3TET C46 91 3.588 0.377 2.331 - 3TET C47 92 3.722 0.407 2.358 - 3TET C48 93 3.825 0.385 2.264 - 3TET C49 94 3.798 0.322 2.141 - 3TET C50 95 3.897 0.302 2.042 - 3TET C51 96 3.919 0.177 1.969 - 3TET C52 97 4.014 0.173 1.860 - 3TET C53 98 4.085 0.285 1.825 - 3TET O6 99 4.166 0.292 1.714 - 3TET C54 100 4.188 0.173 1.632 - 3TET C55 101 4.068 0.404 1.898 - 3TET C56 102 3.974 0.413 2.000 - 3TET C57 103 3.848 0.055 2.004 - 3TET C58 104 3.784 -0.018 1.900 - 3TET C59 105 3.718 -0.137 1.923 - 3TET C60 106 3.712 -0.187 2.053 - 3TET C61 107 3.774 -0.113 2.157 - 3TET C62 108 3.839 0.002 2.130 - 3TET C63 109 3.780 -0.176 2.297 - 3TET N3 110 3.779 -0.084 2.401 - 3TET C64 111 3.909 -0.255 2.313 - 3TET C65 112 3.668 0.287 2.118 - 3TET C66 113 3.559 0.316 2.207 - 3TET H39 114 3.754 0.453 2.451 - 3TET H40 115 3.924 0.424 2.286 - 3TET H41 116 4.023 0.080 1.805 - 3TET H42 117 4.094 0.142 1.586 - 3TET H43 118 4.233 0.089 1.685 - 3TET H44 119 4.257 0.196 1.551 - 3TET H45 120 4.124 0.491 1.869 - 3TET H46 121 3.960 0.511 2.045 - 3TET H47 122 3.782 0.024 1.800 - 3TET H48 123 3.668 -0.183 1.838 - 3TET H49 124 3.673 -0.286 2.074 - 3TET H50 125 3.885 0.060 2.209 - 3TET H51 126 3.692 -0.239 2.311 - 3TET H52 127 3.864 -0.081 2.456 - 3TET H53 128 3.908 -0.325 2.229 - 3TET H54 129 3.921 -0.300 2.412 - 3TET H55 130 3.995 -0.189 2.302 - 3TET H56 131 3.642 0.240 2.024 - 3TET H57 132 3.455 0.297 2.187 - 4TET C67 133 3.674 -0.009 2.456 - 4TET O7 134 3.567 -0.041 2.410 - 4TET C68 135 3.695 0.113 2.546 - 4TET C69 136 3.590 0.152 2.633 - 4TET C70 137 3.599 0.258 2.723 - 4TET C71 138 3.710 0.331 2.728 - 4TET C72 139 3.723 0.447 2.821 - 4TET C73 140 3.838 0.472 2.901 - 4TET C74 141 3.844 0.592 2.982 - 4TET C75 142 3.734 0.682 2.984 - 4TET O8 143 3.717 0.791 3.067 - 4TET C76 144 3.810 0.802 3.174 - 4TET C77 145 3.621 0.650 2.910 - 4TET C78 146 3.615 0.540 2.826 - 4TET C79 147 3.953 0.386 2.910 - 4TET C80 148 4.076 0.441 2.884 - 4TET C81 149 4.183 0.361 2.870 - 4TET C82 150 4.170 0.226 2.890 - 4TET C83 151 4.045 0.165 2.917 - 4TET C84 152 3.938 0.248 2.933 - 4TET C85 153 4.032 0.013 2.923 - 4TET N4 154 3.997 -0.027 2.783 - 4TET C86 155 3.933 -0.041 3.024 - 4TET C87 156 3.822 0.292 2.648 - 4TET C88 157 3.812 0.183 2.563 - 4TET H58 158 3.493 0.104 2.627 - 4TET H59 159 3.513 0.285 2.783 - 4TET H60 160 3.932 0.608 3.043 - 4TET H61 161 3.771 0.874 3.247 - 4TET H62 162 3.908 0.834 3.139 - 4TET H63 163 3.822 0.708 3.227 - 4TET H64 164 3.545 0.727 2.905 - 4TET H65 165 3.525 0.527 2.766 - 4TET H66 166 4.091 0.548 2.876 - 4TET H67 167 4.282 0.398 2.844 - 4TET H68 168 4.259 0.165 2.877 - 4TET H69 169 3.837 0.211 2.946 - 4TET H70 170 4.128 -0.028 2.953 - 4TET H71 171 3.912 0.014 2.743 - 4TET H72 172 3.836 -0.007 2.988 - 4TET H73 173 3.961 0.003 3.120 - 4TET H74 174 3.937 -0.150 3.030 - 4TET H75 175 3.915 0.349 2.646 - 4TET H76 176 3.898 0.157 2.502 - 5CAP C89 177 3.147 1.129 3.013 - 5CAP O9 178 3.251 1.151 2.914 - 5CAP H77 179 3.172 1.031 3.054 - 5CAP H78 180 3.053 1.146 2.959 - 5CAP H79 181 3.149 1.195 3.101 - 6CAP C90 182 4.433 -0.199 2.696 - 6CAP C91 183 4.298 -0.170 2.620 - 6CAP C92 184 4.245 -0.306 2.574 - 6CAP C93 185 4.325 -0.087 2.491 - 6CAP O10 186 4.216 -0.100 2.713 - 6CAP C94 187 4.087 -0.066 2.683 - 6CAP O11 188 4.030 -0.077 2.574 - 6CAP H80 189 4.473 -0.107 2.740 - 6CAP H81 190 4.509 -0.249 2.635 - 6CAP H82 191 4.408 -0.269 2.776 - 6CAP H83 192 4.151 -0.301 2.517 - 6CAP H84 193 4.242 -0.383 2.652 - 6CAP H85 194 4.318 -0.338 2.499 - 6CAP H86 195 4.238 -0.083 2.425 - 6CAP H87 196 4.354 0.018 2.512 - 6CAP H88 197 4.413 -0.119 2.433 - 4.33133 4.33133 4.33133 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180000.0 - 197 - 1TET C1 1 3.592 1.050 2.082 - 1TET O1 2 3.478 1.055 2.045 - 1TET C2 3 3.621 1.102 2.217 - 1TET C3 4 3.512 1.144 2.298 - 1TET C4 5 3.533 1.210 2.423 - 1TET C5 6 3.661 1.229 2.468 - 1TET C6 7 3.682 1.297 2.601 - 1TET C7 8 3.775 1.255 2.704 - 1TET C8 9 3.786 1.325 2.827 - 1TET C9 10 3.698 1.431 2.856 - 1TET O2 11 3.704 1.476 2.983 - 1TET C10 12 3.621 1.587 3.006 - 1TET C11 13 3.601 1.468 2.760 - 1TET C12 14 3.588 1.402 2.635 - 1TET C13 15 3.869 1.144 2.679 - 1TET C14 16 4.006 1.171 2.677 - 1TET C15 17 4.086 1.059 2.644 - 1TET C16 18 4.031 0.933 2.614 - 1TET C17 19 3.893 0.911 2.616 - 1TET C18 20 3.814 1.023 2.641 - 1TET C19 21 3.848 0.781 2.564 - 1TET N1 22 3.734 0.795 2.470 - 1TET C20 23 3.794 0.695 2.677 - 1TET C21 24 3.773 1.187 2.385 - 1TET C22 25 3.749 1.119 2.268 - 1TET H1 26 3.410 1.125 2.265 - 1TET H2 27 3.448 1.248 2.481 - 1TET H3 28 3.857 1.294 2.902 - 1TET H4 29 3.515 1.567 2.990 - 1TET H5 30 3.650 1.671 2.942 - 1TET H6 31 3.635 1.613 3.111 - 1TET H7 32 3.530 1.548 2.778 - 1TET H8 33 3.518 1.439 2.560 - 1TET H9 34 4.035 1.274 2.694 - 1TET H10 35 4.193 1.085 2.639 - 1TET H11 36 4.104 0.853 2.596 - 1TET H12 37 3.708 1.001 2.640 - 1TET H13 38 3.928 0.734 2.507 - 1TET H14 39 3.640 0.799 2.510 - 1TET H15 40 3.868 0.658 2.748 - 1TET H16 41 3.738 0.612 2.635 - 1TET H17 42 3.723 0.764 2.724 - 1TET H18 43 3.878 1.200 2.407 - 1TET H19 44 3.832 1.075 2.215 - 2TET C23 45 3.742 0.775 2.335 - 2TET O3 46 3.852 0.747 2.291 - 2TET C24 47 3.620 0.753 2.252 - 2TET C25 48 3.494 0.800 2.284 - 2TET C26 49 3.384 0.783 2.203 - 2TET C27 50 3.397 0.704 2.084 - 2TET C28 51 3.270 0.679 2.006 - 2TET C29 52 3.147 0.642 2.060 - 2TET C30 53 3.037 0.634 1.969 - 2TET C31 54 3.047 0.678 1.833 - 2TET O4 55 2.931 0.663 1.762 - 2TET C32 56 2.905 0.718 1.630 - 2TET C33 57 3.169 0.709 1.786 - 2TET C34 58 3.280 0.708 1.865 - 2TET C35 59 3.122 0.609 2.199 - 2TET C36 60 3.018 0.668 2.270 - 2TET C37 61 2.994 0.625 2.399 - 2TET C38 62 3.067 0.528 2.463 - 2TET C39 63 3.173 0.479 2.392 - 2TET C40 64 3.202 0.516 2.264 - 2TET C41 65 3.256 0.367 2.458 - 2TET N2 66 3.383 0.352 2.391 - 2TET C42 67 3.177 0.232 2.422 - 2TET C43 68 3.520 0.650 2.048 - 2TET C44 69 3.633 0.673 2.133 - 2TET H20 70 3.499 0.859 2.375 - 2TET H21 71 3.288 0.827 2.228 - 2TET H22 72 2.940 0.603 2.006 - 2TET H23 73 2.986 0.696 1.560 - 2TET H24 74 2.889 0.825 1.649 - 2TET H25 75 2.814 0.680 1.584 - 2TET H26 76 3.178 0.743 1.683 - 2TET H27 77 3.374 0.738 1.820 - 2TET H28 78 2.958 0.748 2.227 - 2TET H29 79 2.914 0.678 2.450 - 2TET H30 80 3.040 0.497 2.563 - 2TET H31 81 3.276 0.469 2.200 - 2TET H32 82 3.265 0.381 2.565 - 2TET H33 83 3.385 0.272 2.327 - 2TET H34 84 3.077 0.237 2.465 - 2TET H35 85 3.231 0.145 2.460 - 2TET H36 86 3.156 0.215 2.317 - 2TET H37 87 3.536 0.598 1.954 - 2TET H38 88 3.730 0.636 2.102 - 3TET C45 89 3.501 0.420 2.412 - 3TET O5 90 3.499 0.518 2.489 - 3TET C46 91 3.622 0.392 2.328 - 3TET C47 92 3.748 0.443 2.361 - 3TET C48 93 3.857 0.425 2.281 - 3TET C49 94 3.849 0.362 2.163 - 3TET C50 95 3.965 0.355 2.071 - 3TET C51 96 4.000 0.248 1.994 - 3TET C52 97 4.107 0.254 1.897 - 3TET C53 98 4.172 0.368 1.872 - 3TET O6 99 4.269 0.375 1.780 - 3TET C54 100 4.312 0.514 1.733 - 3TET C55 101 4.130 0.481 1.946 - 3TET C56 102 4.034 0.473 2.045 - 3TET C57 103 3.941 0.115 2.015 - 3TET C58 104 3.890 0.049 1.896 - 3TET C59 105 3.823 -0.069 1.912 - 3TET C60 106 3.809 -0.128 2.036 - 3TET C61 107 3.853 -0.062 2.153 - 3TET C62 108 3.920 0.061 2.142 - 3TET C63 109 3.835 -0.140 2.284 - 3TET N3 110 3.817 -0.054 2.402 - 3TET C64 111 3.951 -0.235 2.309 - 3TET C65 112 3.722 0.308 2.125 - 3TET C66 113 3.611 0.326 2.209 - 3TET H39 114 3.761 0.489 2.459 - 3TET H40 115 3.950 0.468 2.318 - 3TET H41 116 4.133 0.168 1.834 - 3TET H42 117 4.361 0.569 1.814 - 3TET H43 118 4.222 0.567 1.703 - 3TET H44 119 4.379 0.497 1.649 - 3TET H45 120 4.170 0.580 1.922 - 3TET H46 121 4.006 0.564 2.096 - 3TET H47 122 3.893 0.085 1.794 - 3TET H48 123 3.790 -0.125 1.824 - 3TET H49 124 3.768 -0.229 2.041 - 3TET H50 125 3.964 0.106 2.230 - 3TET H51 126 3.748 -0.203 2.269 - 3TET H52 127 3.900 -0.042 2.460 - 3TET H53 128 3.947 -0.274 2.411 - 3TET H54 129 4.049 -0.187 2.298 - 3TET H55 130 3.942 -0.315 2.235 - 3TET H56 131 3.714 0.256 2.030 - 3TET H57 132 3.514 0.297 2.171 - 4TET C67 133 3.698 0.013 2.427 - 4TET O7 134 3.602 -0.001 2.349 - 4TET C68 135 3.684 0.116 2.530 - 4TET C69 136 3.562 0.142 2.595 - 4TET C70 137 3.559 0.233 2.706 - 4TET C71 138 3.671 0.294 2.759 - 4TET C72 139 3.656 0.403 2.855 - 4TET C73 140 3.755 0.425 2.956 - 4TET C74 141 3.737 0.538 3.038 - 4TET C75 142 3.626 0.634 3.017 - 4TET O8 143 3.597 0.735 3.102 - 4TET C76 144 3.673 0.741 3.223 - 4TET C77 145 3.536 0.605 2.921 - 4TET C78 146 3.553 0.493 2.838 - 4TET C79 147 3.866 0.339 2.994 - 4TET C80 148 3.993 0.389 3.020 - 4TET C81 149 4.099 0.308 3.054 - 4TET C82 150 4.081 0.172 3.071 - 4TET C83 151 3.955 0.121 3.054 - 4TET C84 152 3.845 0.201 3.010 - 4TET C85 153 3.937 -0.032 3.059 - 4TET N4 154 3.890 -0.072 2.926 - 4TET C86 155 3.837 -0.083 3.158 - 4TET C87 156 3.795 0.264 2.690 - 4TET C88 157 3.800 0.182 2.580 - 4TET H58 158 3.471 0.099 2.556 - 4TET H59 159 3.460 0.263 2.740 - 4TET H60 160 3.808 0.560 3.117 - 4TET H61 161 3.671 0.646 3.277 - 4TET H62 162 3.633 0.814 3.293 - 4TET H63 163 3.779 0.768 3.207 - 4TET H64 164 3.462 0.681 2.898 - 4TET H65 165 3.491 0.483 2.750 - 4TET H66 166 4.011 0.496 3.011 - 4TET H67 167 4.200 0.345 3.071 - 4TET H68 168 4.168 0.112 3.094 - 4TET H69 169 3.749 0.153 2.993 - 4TET H70 170 4.031 -0.083 3.083 - 4TET H71 171 3.806 -0.025 2.893 - 4TET H72 172 3.844 -0.192 3.162 - 4TET H73 173 3.734 -0.059 3.132 - 4TET H74 174 3.866 -0.045 3.256 - 4TET H75 175 3.883 0.318 2.722 - 4TET H76 176 3.895 0.174 2.527 - 5CAP C89 177 3.685 0.941 1.890 - 5CAP O9 178 3.706 1.009 2.011 - 5CAP H77 179 3.609 0.863 1.908 - 5CAP H78 180 3.778 0.899 1.852 - 5CAP H79 181 3.640 1.013 1.821 - 6CAP C90 182 4.154 -0.211 2.614 - 6CAP C91 183 4.193 -0.139 2.741 - 6CAP C92 184 4.231 0.009 2.705 - 6CAP C93 185 4.316 -0.206 2.804 - 6CAP O10 186 4.101 -0.150 2.844 - 6CAP C94 187 3.975 -0.104 2.822 - 6CAP O11 188 3.919 -0.095 2.719 - 6CAP H80 189 4.114 -0.312 2.631 - 6CAP H81 190 4.242 -0.233 2.553 - 6CAP H82 191 4.082 -0.153 2.555 - 6CAP H83 192 4.148 0.071 2.669 - 6CAP H84 193 4.306 -0.008 2.628 - 6CAP H85 194 4.276 0.060 2.791 - 6CAP H86 195 4.333 -0.160 2.902 - 6CAP H87 196 4.292 -0.310 2.825 - 6CAP H88 197 4.400 -0.202 2.734 - 4.33412 4.33412 4.33412 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182000.0 - 197 - 1TET C1 1 3.450 1.327 1.975 - 1TET O1 2 3.541 1.365 1.894 - 1TET C2 3 3.483 1.321 2.121 - 1TET C3 4 3.384 1.286 2.222 - 1TET C4 5 3.418 1.285 2.357 - 1TET C5 6 3.546 1.326 2.400 - 1TET C6 7 3.571 1.351 2.547 - 1TET C7 8 3.695 1.322 2.614 - 1TET C8 9 3.708 1.357 2.750 - 1TET C9 10 3.611 1.426 2.819 - 1TET O2 11 3.626 1.468 2.951 - 1TET C10 12 3.734 1.427 3.032 - 1TET C11 13 3.499 1.457 2.748 - 1TET C12 14 3.471 1.415 2.619 - 1TET C13 15 3.802 1.261 2.547 - 1TET C14 16 3.917 1.331 2.529 - 1TET C15 17 4.022 1.288 2.447 - 1TET C16 18 4.011 1.166 2.382 - 1TET C17 19 3.894 1.090 2.391 - 1TET C18 20 3.795 1.136 2.481 - 1TET C19 21 3.877 0.963 2.316 - 1TET N1 22 3.755 0.948 2.241 - 1TET C20 23 3.871 0.845 2.409 - 1TET C21 24 3.641 1.366 2.301 - 1TET C22 25 3.610 1.360 2.166 - 1TET H1 26 3.284 1.255 2.197 - 1TET H2 27 3.345 1.252 2.430 - 1TET H3 28 3.801 1.339 2.803 - 1TET H4 29 3.703 1.436 3.136 - 1TET H5 30 3.822 1.489 3.015 - 1TET H6 31 3.758 1.323 3.011 - 1TET H7 32 3.429 1.519 2.804 - 1TET H8 33 3.381 1.442 2.564 - 1TET H9 34 3.937 1.430 2.570 - 1TET H10 35 4.113 1.345 2.440 - 1TET H11 36 4.085 1.131 2.311 - 1TET H12 37 3.711 1.068 2.494 - 1TET H13 38 3.960 0.946 2.246 - 1TET H14 39 3.680 1.012 2.263 - 1TET H15 40 3.781 0.854 2.471 - 1TET H16 41 3.958 0.838 2.474 - 1TET H17 42 3.864 0.752 2.350 - 1TET H18 43 3.743 1.396 2.325 - 1TET H19 44 3.693 1.378 2.100 - 2TET C23 45 3.734 0.858 2.137 - 2TET O3 46 3.829 0.798 2.092 - 2TET C24 47 3.607 0.861 2.058 - 2TET C25 48 3.500 0.956 2.071 - 2TET C26 49 3.387 0.959 1.986 - 2TET C27 50 3.376 0.858 1.890 - 2TET C28 51 3.262 0.844 1.804 - 2TET C29 52 3.136 0.887 1.849 - 2TET C30 53 3.037 0.890 1.753 - 2TET C31 54 3.060 0.874 1.621 - 2TET O4 55 2.949 0.880 1.542 - 2TET C32 56 2.964 0.869 1.402 - 2TET C33 57 3.186 0.826 1.581 - 2TET C34 58 3.286 0.813 1.674 - 2TET C35 59 3.087 0.894 1.990 - 2TET C36 60 3.002 0.988 2.045 - 2TET C37 61 2.952 0.975 2.178 - 2TET C38 62 2.998 0.874 2.255 - 2TET C39 63 3.078 0.773 2.202 - 2TET C40 64 3.116 0.783 2.070 - 2TET C41 65 3.118 0.656 2.284 - 2TET N2 66 3.262 0.637 2.283 - 2TET C42 67 3.035 0.525 2.241 - 2TET C43 68 3.474 0.756 1.879 - 2TET C44 69 3.585 0.766 1.957 - 2TET H20 70 3.517 1.034 2.145 - 2TET H21 71 3.307 1.029 2.014 - 2TET H22 72 2.934 0.903 1.782 - 2TET H23 73 3.022 0.953 1.363 - 2TET H24 74 2.865 0.876 1.354 - 2TET H25 75 2.999 0.767 1.384 - 2TET H26 76 3.198 0.805 1.475 - 2TET H27 77 3.384 0.789 1.636 - 2TET H28 78 2.970 1.066 1.976 - 2TET H29 79 2.887 1.056 2.207 - 2TET H30 80 2.966 0.869 2.358 - 2TET H31 81 3.170 0.696 2.033 - 2TET H32 82 3.085 0.677 2.386 - 2TET H33 83 3.315 0.671 2.203 - 2TET H34 84 2.933 0.544 2.208 - 2TET H35 85 3.029 0.457 2.327 - 2TET H36 86 3.086 0.482 2.154 - 2TET H37 87 3.463 0.674 1.810 - 2TET H38 88 3.657 0.687 1.941 - 3TET C45 89 3.324 0.557 2.379 - 3TET O5 90 3.269 0.524 2.479 - 3TET C46 91 3.466 0.504 2.358 - 3TET C47 92 3.513 0.395 2.435 - 3TET C48 93 3.636 0.338 2.408 - 3TET C49 94 3.724 0.399 2.311 - 3TET C50 95 3.859 0.347 2.272 - 3TET C51 96 3.886 0.205 2.270 - 3TET C52 97 4.020 0.168 2.238 - 3TET C53 98 4.119 0.261 2.208 - 3TET O6 99 4.243 0.209 2.170 - 3TET C54 100 4.362 0.283 2.205 - 3TET C55 101 4.092 0.396 2.217 - 3TET C56 102 3.963 0.441 2.245 - 3TET C57 103 3.786 0.098 2.279 - 3TET C58 104 3.665 0.108 2.218 - 3TET C59 105 3.571 0.000 2.219 - 3TET C60 106 3.603 -0.113 2.292 - 3TET C61 107 3.724 -0.123 2.364 - 3TET C62 108 3.814 -0.019 2.356 - 3TET C63 109 3.764 -0.251 2.436 - 3TET N3 110 3.788 -0.230 2.578 - 3TET C64 111 3.883 -0.326 2.373 - 3TET C65 112 3.674 0.514 2.251 - 3TET C66 113 3.550 0.565 2.271 - 3TET H39 114 3.451 0.352 2.513 - 3TET H40 115 3.666 0.247 2.460 - 3TET H41 116 4.045 0.062 2.237 - 3TET H42 117 4.358 0.317 2.310 - 3TET H43 118 4.375 0.365 2.134 - 3TET H44 119 4.450 0.217 2.201 - 3TET H45 120 4.172 0.463 2.185 - 3TET H46 121 3.946 0.549 2.243 - 3TET H47 122 3.643 0.197 2.159 - 3TET H48 123 3.478 0.000 2.164 - 3TET H49 124 3.532 -0.194 2.281 - 3TET H50 125 3.908 -0.021 2.412 - 3TET H51 126 3.677 -0.315 2.422 - 3TET H52 127 3.885 -0.209 2.602 - 3TET H53 128 3.966 -0.260 2.349 - 3TET H54 129 3.846 -0.372 2.280 - 3TET H55 130 3.912 -0.409 2.436 - 3TET H56 131 3.733 0.563 2.175 - 3TET H57 132 3.524 0.657 2.221 - 4TET C67 133 3.703 -0.266 2.683 - 4TET O7 134 3.598 -0.327 2.648 - 4TET C68 135 3.727 -0.220 2.820 - 4TET C69 136 3.676 -0.293 2.933 - 4TET C70 137 3.699 -0.241 3.059 - 4TET C71 138 3.781 -0.127 3.081 - 4TET C72 139 3.809 -0.084 3.221 - 4TET C73 140 3.929 -0.010 3.255 - 4TET C74 141 3.933 0.054 3.379 - 4TET C75 142 3.837 0.040 3.478 - 4TET O8 143 3.844 0.100 3.597 - 4TET C76 144 3.956 0.179 3.628 - 4TET C77 145 3.724 -0.043 3.444 - 4TET C78 146 3.707 -0.099 3.315 - 4TET C79 147 4.044 0.008 3.165 - 4TET C80 148 4.105 0.136 3.162 - 4TET C81 149 4.222 0.150 3.085 - 4TET C82 150 4.269 0.053 2.993 - 4TET C83 151 4.207 -0.073 2.997 - 4TET C84 152 4.095 -0.093 3.085 - 4TET C85 153 4.252 -0.185 2.903 - 4TET N4 154 4.152 -0.200 2.806 - 4TET C86 155 4.276 -0.329 2.963 - 4TET C87 156 3.826 -0.055 2.968 - 4TET C88 157 3.800 -0.100 2.840 - 4TET H58 158 3.619 -0.384 2.917 - 4TET H59 159 3.665 -0.301 3.143 - 4TET H60 160 4.026 0.102 3.406 - 4TET H61 161 3.971 0.264 3.561 - 4TET H62 162 4.045 0.115 3.637 - 4TET H63 163 3.937 0.227 3.724 - 4TET H64 164 3.641 -0.040 3.513 - 4TET H65 165 3.607 -0.136 3.296 - 4TET H66 166 4.065 0.227 3.206 - 4TET H67 167 4.266 0.249 3.091 - 4TET H68 168 4.350 0.070 2.922 - 4TET H69 169 4.042 -0.188 3.087 - 4TET H70 170 4.348 -0.158 2.859 - 4TET H71 171 4.055 -0.213 2.836 - 4TET H72 172 4.278 -0.399 2.879 - 4TET H73 173 4.197 -0.361 3.031 - 4TET H74 174 4.371 -0.324 3.017 - 4TET H75 175 3.890 0.032 2.979 - 4TET H76 176 3.853 -0.038 2.768 - 5CAP C89 177 3.314 1.239 1.800 - 5CAP O9 178 3.328 1.277 1.942 - 5CAP H77 179 3.393 1.168 1.772 - 5CAP H78 180 3.335 1.326 1.738 - 5CAP H79 181 3.217 1.199 1.768 - 6CAP C90 182 4.241 -0.082 2.401 - 6CAP C91 183 4.284 -0.007 2.524 - 6CAP C92 184 4.213 0.126 2.540 - 6CAP C93 185 4.430 0.018 2.491 - 6CAP O10 186 4.276 -0.086 2.643 - 6CAP C94 187 4.154 -0.132 2.686 - 6CAP O11 188 4.047 -0.128 2.625 - 6CAP H80 189 4.137 -0.118 2.404 - 6CAP H81 190 4.298 -0.169 2.368 - 6CAP H82 191 4.240 -0.017 2.313 - 6CAP H83 192 4.233 0.195 2.457 - 6CAP H84 193 4.238 0.176 2.634 - 6CAP H85 194 4.104 0.114 2.543 - 6CAP H86 195 4.472 0.093 2.560 - 6CAP H87 196 4.480 -0.078 2.503 - 6CAP H88 197 4.443 0.054 2.388 - 4.32859 4.32859 4.32859 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186000.0 - 197 - 1TET C1 1 3.617 1.038 2.022 - 1TET O1 2 3.512 1.044 1.963 - 1TET C2 3 3.615 1.098 2.160 - 1TET C3 4 3.492 1.120 2.232 - 1TET C4 5 3.500 1.179 2.355 - 1TET C5 6 3.619 1.222 2.410 - 1TET C6 7 3.631 1.291 2.541 - 1TET C7 8 3.722 1.268 2.649 - 1TET C8 9 3.712 1.353 2.759 - 1TET C9 10 3.611 1.447 2.773 - 1TET O2 11 3.618 1.522 2.889 - 1TET C10 12 3.512 1.619 2.910 - 1TET C11 13 3.512 1.457 2.678 - 1TET C12 14 3.527 1.385 2.558 - 1TET C13 15 3.827 1.163 2.640 - 1TET C14 16 3.961 1.197 2.668 - 1TET C15 17 4.060 1.098 2.650 - 1TET C16 18 4.032 0.964 2.619 - 1TET C17 19 3.895 0.930 2.602 - 1TET C18 20 3.792 1.030 2.611 - 1TET C19 21 3.861 0.785 2.575 - 1TET N1 22 3.758 0.772 2.479 - 1TET C20 23 3.805 0.726 2.707 - 1TET C21 24 3.739 1.200 2.342 - 1TET C22 25 3.735 1.140 2.217 - 1TET H1 26 3.395 1.094 2.193 - 1TET H2 27 3.402 1.188 2.402 - 1TET H3 28 3.789 1.343 2.834 - 1TET H4 29 3.545 1.663 3.004 - 1TET H5 30 3.410 1.580 2.920 - 1TET H6 31 3.506 1.692 2.829 - 1TET H7 32 3.427 1.523 2.692 - 1TET H8 33 3.447 1.393 2.486 - 1TET H9 34 3.998 1.298 2.681 - 1TET H10 35 4.165 1.121 2.662 - 1TET H11 36 4.110 0.891 2.603 - 1TET H12 37 3.686 1.012 2.598 - 1TET H13 38 3.946 0.722 2.549 - 1TET H14 39 3.666 0.740 2.510 - 1TET H15 40 3.883 0.714 2.781 - 1TET H16 41 3.760 0.627 2.696 - 1TET H17 42 3.727 0.784 2.757 - 1TET H18 43 3.835 1.230 2.384 - 1TET H19 44 3.819 1.117 2.154 - 2TET C23 45 3.779 0.775 2.346 - 2TET O3 46 3.895 0.767 2.293 - 2TET C24 47 3.656 0.758 2.263 - 2TET C25 48 3.532 0.804 2.303 - 2TET C26 49 3.419 0.789 2.228 - 2TET C27 50 3.418 0.728 2.101 - 2TET C28 51 3.299 0.727 2.018 - 2TET C29 52 3.167 0.698 2.073 - 2TET C30 53 3.054 0.705 1.990 - 2TET C31 54 3.063 0.751 1.859 - 2TET O4 55 2.958 0.774 1.771 - 2TET C32 56 2.824 0.727 1.801 - 2TET C33 57 3.188 0.781 1.808 - 2TET C34 58 3.309 0.772 1.887 - 2TET C35 59 3.145 0.647 2.208 - 2TET C36 60 3.040 0.699 2.281 - 2TET C37 61 3.019 0.655 2.410 - 2TET C38 62 3.090 0.549 2.462 - 2TET C39 63 3.196 0.489 2.392 - 2TET C40 64 3.225 0.545 2.266 - 2TET C41 65 3.274 0.375 2.454 - 2TET N2 66 3.401 0.359 2.378 - 2TET C42 67 3.191 0.251 2.439 - 2TET C43 68 3.544 0.688 2.054 - 2TET C44 69 3.660 0.704 2.132 - 2TET H20 70 3.527 0.860 2.396 - 2TET H21 71 3.326 0.835 2.261 - 2TET H22 72 2.957 0.668 2.022 - 2TET H23 73 2.787 0.778 1.890 - 2TET H24 74 2.827 0.620 1.816 - 2TET H25 75 2.757 0.750 1.718 - 2TET H26 76 3.193 0.803 1.702 - 2TET H27 77 3.408 0.799 1.851 - 2TET H28 78 2.986 0.789 2.253 - 2TET H29 79 2.939 0.705 2.463 - 2TET H30 80 3.064 0.511 2.560 - 2TET H31 81 3.303 0.508 2.200 - 2TET H32 82 3.285 0.396 2.561 - 2TET H33 83 3.421 0.268 2.337 - 2TET H34 84 3.089 0.259 2.476 - 2TET H35 85 3.233 0.160 2.483 - 2TET H36 86 3.176 0.234 2.332 - 2TET H37 87 3.555 0.650 1.952 - 2TET H38 88 3.756 0.672 2.094 - 3TET C45 89 3.520 0.426 2.414 - 3TET O5 90 3.517 0.512 2.504 - 3TET C46 91 3.644 0.400 2.337 - 3TET C47 92 3.765 0.447 2.385 - 3TET C48 93 3.886 0.427 2.306 - 3TET C49 94 3.880 0.362 2.185 - 3TET C50 95 3.999 0.355 2.101 - 3TET C51 96 4.031 0.243 2.026 - 3TET C52 97 4.153 0.250 1.954 - 3TET C53 98 4.229 0.362 1.945 - 3TET O6 99 4.343 0.347 1.863 - 3TET C54 100 4.452 0.432 1.894 - 3TET C55 101 4.186 0.479 2.007 - 3TET C56 102 4.079 0.474 2.095 - 3TET C57 103 3.967 0.110 2.030 - 3TET C58 104 3.938 0.042 1.906 - 3TET C59 105 3.866 -0.074 1.909 - 3TET C60 106 3.812 -0.129 2.025 - 3TET C61 107 3.839 -0.064 2.147 - 3TET C62 108 3.920 0.053 2.148 - 3TET C63 109 3.784 -0.123 2.281 - 3TET N3 110 3.770 -0.026 2.389 - 3TET C64 111 3.878 -0.229 2.333 - 3TET C65 112 3.757 0.309 2.142 - 3TET C66 113 3.645 0.322 2.220 - 3TET H39 114 3.759 0.495 2.483 - 3TET H40 115 3.975 0.473 2.346 - 3TET H41 116 4.190 0.160 1.909 - 3TET H42 117 4.453 0.446 2.003 - 3TET H43 118 4.438 0.536 1.862 - 3TET H44 119 4.549 0.390 1.870 - 3TET H45 120 4.248 0.567 2.000 - 3TET H46 121 4.051 0.567 2.144 - 3TET H47 122 3.964 0.096 1.815 - 3TET H48 123 3.845 -0.115 1.811 - 3TET H49 124 3.753 -0.220 2.027 - 3TET H50 125 3.945 0.106 2.239 - 3TET H51 126 3.690 -0.175 2.261 - 3TET H52 127 3.848 -0.015 2.454 - 3TET H53 128 3.827 -0.259 2.425 - 3TET H54 129 3.971 -0.179 2.361 - 3TET H55 130 3.892 -0.310 2.263 - 3TET H56 131 3.751 0.248 2.054 - 3TET H57 132 3.553 0.281 2.178 - 4TET C67 133 3.655 0.031 2.436 - 4TET O7 134 3.551 0.022 2.372 - 4TET C68 135 3.653 0.121 2.551 - 4TET C69 136 3.534 0.134 2.621 - 4TET C70 137 3.526 0.235 2.721 - 4TET C71 138 3.648 0.298 2.765 - 4TET C72 139 3.645 0.395 2.880 - 4TET C73 140 3.734 0.391 2.988 - 4TET C74 141 3.720 0.493 3.090 - 4TET C75 142 3.613 0.589 3.079 - 4TET O8 143 3.583 0.692 3.165 - 4TET C76 144 3.687 0.722 3.258 - 4TET C77 145 3.523 0.587 2.972 - 4TET C78 146 3.536 0.485 2.879 - 4TET C79 147 3.838 0.291 3.012 - 4TET C80 148 3.964 0.326 3.057 - 4TET C81 149 4.055 0.227 3.084 - 4TET C82 150 4.029 0.092 3.056 - 4TET C83 151 3.906 0.052 3.000 - 4TET C84 152 3.808 0.153 2.983 - 4TET C85 153 3.891 -0.089 2.955 - 4TET N4 154 3.892 -0.068 2.811 - 4TET C86 155 3.763 -0.156 3.011 - 4TET C87 156 3.771 0.275 2.700 - 4TET C88 157 3.772 0.183 2.597 - 4TET H58 158 3.442 0.084 2.591 - 4TET H59 159 3.430 0.259 2.764 - 4TET H60 160 3.783 0.482 3.177 - 4TET H61 161 3.660 0.802 3.326 - 4TET H62 162 3.780 0.748 3.209 - 4TET H63 163 3.700 0.636 3.325 - 4TET H64 164 3.451 0.668 2.960 - 4TET H65 165 3.467 0.492 2.795 - 4TET H66 166 3.991 0.430 3.068 - 4TET H67 167 4.155 0.259 3.116 - 4TET H68 168 4.102 0.017 3.084 - 4TET H69 169 3.707 0.130 2.952 - 4TET H70 170 3.973 -0.154 2.990 - 4TET H71 171 3.820 -0.009 2.769 - 4TET H72 172 3.753 -0.120 3.114 - 4TET H73 173 3.759 -0.265 3.005 - 4TET H74 174 3.680 -0.122 2.947 - 4TET H75 175 3.865 0.325 2.723 - 4TET H76 176 3.865 0.157 2.547 - 5CAP C89 177 3.725 0.910 1.847 - 5CAP O9 178 3.731 0.977 1.977 - 5CAP H77 179 3.667 0.818 1.843 - 5CAP H78 180 3.827 0.889 1.812 - 5CAP H79 181 3.683 0.973 1.768 - 6CAP C90 182 4.247 -0.216 2.573 - 6CAP C91 183 4.243 -0.126 2.696 - 6CAP C92 184 4.282 0.013 2.654 - 6CAP C93 185 4.345 -0.180 2.792 - 6CAP O10 186 4.120 -0.138 2.776 - 6CAP C94 187 3.998 -0.089 2.726 - 6CAP O11 188 3.975 -0.057 2.611 - 6CAP H80 189 4.222 -0.320 2.594 - 6CAP H81 190 4.345 -0.219 2.525 - 6CAP H82 191 4.179 -0.183 2.494 - 6CAP H83 192 4.368 0.009 2.587 - 6CAP H84 193 4.306 0.077 2.739 - 6CAP H85 194 4.198 0.062 2.605 - 6CAP H86 195 4.364 -0.102 2.866 - 6CAP H87 196 4.307 -0.270 2.842 - 6CAP H88 197 4.440 -0.206 2.746 - 4.33068 4.33068 4.33068 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206000.0 - 197 - 1TET C1 1 3.802 1.009 2.053 - 1TET O1 2 3.707 0.984 1.975 - 1TET C2 3 3.763 1.080 2.174 - 1TET C3 4 3.628 1.102 2.212 - 1TET C4 5 3.598 1.175 2.331 - 1TET C5 6 3.700 1.224 2.413 - 1TET C6 7 3.673 1.297 2.535 - 1TET C7 8 3.726 1.262 2.663 - 1TET C8 9 3.708 1.347 2.766 - 1TET C9 10 3.618 1.456 2.758 - 1TET O2 11 3.592 1.520 2.877 - 1TET C10 12 3.497 1.634 2.875 - 1TET C11 13 3.570 1.483 2.631 - 1TET C12 14 3.594 1.410 2.518 - 1TET C13 15 3.818 1.149 2.676 - 1TET C14 16 3.946 1.163 2.731 - 1TET C15 17 4.038 1.055 2.741 - 1TET C16 18 3.995 0.928 2.696 - 1TET C17 19 3.864 0.914 2.640 - 1TET C18 20 3.771 1.024 2.639 - 1TET C19 21 3.809 0.776 2.598 - 1TET N1 22 3.706 0.779 2.498 - 1TET C20 23 3.757 0.700 2.713 - 1TET C21 24 3.836 1.197 2.384 - 1TET C22 25 3.867 1.132 2.260 - 1TET H1 26 3.550 1.058 2.151 - 1TET H2 27 3.494 1.194 2.357 - 1TET H3 28 3.762 1.329 2.859 - 1TET H4 29 3.540 1.724 2.831 - 1TET H5 30 3.462 1.651 2.976 - 1TET H6 31 3.413 1.600 2.814 - 1TET H7 32 3.513 1.573 2.607 - 1TET H8 33 3.554 1.438 2.421 - 1TET H9 34 3.982 1.262 2.760 - 1TET H10 35 4.132 1.074 2.790 - 1TET H11 36 4.071 0.851 2.705 - 1TET H12 37 3.668 1.013 2.608 - 1TET H13 38 3.894 0.720 2.558 - 1TET H14 39 3.609 0.771 2.527 - 1TET H15 40 3.840 0.697 2.784 - 1TET H16 41 3.727 0.598 2.684 - 1TET H17 42 3.677 0.748 2.770 - 1TET H18 43 3.911 1.237 2.452 - 1TET H19 44 3.971 1.108 2.239 - 2TET C23 45 3.717 0.774 2.354 - 2TET O3 46 3.828 0.763 2.301 - 2TET C24 47 3.601 0.770 2.259 - 2TET C25 48 3.481 0.825 2.296 - 2TET C26 49 3.369 0.798 2.215 - 2TET C27 50 3.371 0.730 2.095 - 2TET C28 51 3.252 0.716 2.011 - 2TET C29 52 3.135 0.667 2.059 - 2TET C30 53 3.027 0.646 1.970 - 2TET C31 54 3.025 0.685 1.838 - 2TET O4 55 2.905 0.690 1.767 - 2TET C32 56 2.919 0.695 1.622 - 2TET C33 57 3.145 0.727 1.787 - 2TET C34 58 3.252 0.752 1.872 - 2TET C35 59 3.117 0.606 2.193 - 2TET C36 60 3.007 0.647 2.270 - 2TET C37 61 2.971 0.582 2.388 - 2TET C38 62 3.055 0.477 2.428 - 2TET C39 63 3.171 0.439 2.363 - 2TET C40 64 3.202 0.508 2.244 - 2TET C41 65 3.255 0.331 2.437 - 2TET N2 66 3.386 0.316 2.382 - 2TET C42 67 3.189 0.194 2.415 - 2TET C43 68 3.500 0.690 2.053 - 2TET C44 69 3.611 0.708 2.130 - 2TET H20 70 3.475 0.865 2.397 - 2TET H21 71 3.274 0.826 2.257 - 2TET H22 72 2.941 0.586 1.995 - 2TET H23 73 2.966 0.790 1.595 - 2TET H24 74 2.820 0.697 1.573 - 2TET H25 75 2.977 0.611 1.583 - 2TET H26 76 3.153 0.755 1.683 - 2TET H27 77 3.337 0.803 1.825 - 2TET H28 78 2.948 0.735 2.245 - 2TET H29 79 2.874 0.604 2.431 - 2TET H30 80 3.023 0.416 2.513 - 2TET H31 81 3.293 0.476 2.196 - 2TET H32 82 3.270 0.357 2.542 - 2TET H33 83 3.390 0.257 2.299 - 2TET H34 84 3.087 0.191 2.458 - 2TET H35 85 3.244 0.113 2.465 - 2TET H36 86 3.180 0.181 2.306 - 2TET H37 87 3.501 0.625 1.967 - 2TET H38 88 3.707 0.667 2.098 - 3TET C45 89 3.495 0.403 2.409 - 3TET O5 90 3.481 0.475 2.508 - 3TET C46 91 3.610 0.405 2.316 - 3TET C47 92 3.734 0.445 2.370 - 3TET C48 93 3.853 0.441 2.292 - 3TET C49 94 3.846 0.397 2.158 - 3TET C50 95 3.977 0.398 2.085 - 3TET C51 96 4.035 0.284 2.020 - 3TET C52 97 4.149 0.315 1.943 - 3TET C53 98 4.203 0.440 1.924 - 3TET O6 99 4.313 0.463 1.844 - 3TET C54 100 4.272 0.459 1.708 - 3TET C55 101 4.149 0.545 1.993 - 3TET C56 102 4.032 0.524 2.070 - 3TET C57 103 3.981 0.142 2.026 - 3TET C58 104 3.995 0.062 1.914 - 3TET C59 105 3.942 -0.065 1.921 - 3TET C60 106 3.887 -0.122 2.042 - 3TET C61 107 3.887 -0.043 2.158 - 3TET C62 108 3.931 0.088 2.150 - 3TET C63 109 3.854 -0.108 2.292 - 3TET N3 110 3.832 -0.019 2.407 - 3TET C64 111 3.976 -0.197 2.341 - 3TET C65 112 3.722 0.353 2.107 - 3TET C66 113 3.608 0.363 2.184 - 3TET H39 114 3.740 0.472 2.475 - 3TET H40 115 3.941 0.483 2.341 - 3TET H41 116 4.197 0.231 1.895 - 3TET H42 117 4.331 0.384 1.653 - 3TET H43 118 4.289 0.554 1.656 - 3TET H44 119 4.168 0.431 1.692 - 3TET H45 120 4.170 0.647 1.964 - 3TET H46 121 3.982 0.600 2.129 - 3TET H47 122 4.034 0.107 1.824 - 3TET H48 123 3.945 -0.126 1.832 - 3TET H49 124 3.846 -0.222 2.035 - 3TET H50 125 3.932 0.143 2.244 - 3TET H51 126 3.765 -0.170 2.277 - 3TET H52 127 3.911 0.003 2.469 - 3TET H53 128 3.993 -0.277 2.268 - 3TET H54 129 3.949 -0.240 2.438 - 3TET H55 130 4.062 -0.131 2.349 - 3TET H56 131 3.717 0.327 2.002 - 3TET H57 132 3.515 0.329 2.140 - 4TET C67 133 3.705 0.015 2.455 - 4TET O7 134 3.612 -0.059 2.424 - 4TET C68 135 3.694 0.115 2.560 - 4TET C69 136 3.568 0.123 2.627 - 4TET C70 137 3.550 0.222 2.729 - 4TET C71 138 3.648 0.303 2.777 - 4TET C72 139 3.628 0.395 2.892 - 4TET C73 140 3.703 0.388 3.013 - 4TET C74 141 3.684 0.485 3.113 - 4TET C75 142 3.592 0.591 3.096 - 4TET O8 143 3.584 0.680 3.201 - 4TET C76 144 3.489 0.788 3.200 - 4TET C77 145 3.521 0.598 2.973 - 4TET C78 146 3.530 0.495 2.877 - 4TET C79 147 3.809 0.288 3.039 - 4TET C80 148 3.931 0.316 3.108 - 4TET C81 149 4.033 0.229 3.131 - 4TET C82 150 4.009 0.091 3.095 - 4TET C83 151 3.884 0.052 3.031 - 4TET C84 152 3.788 0.156 3.000 - 4TET C85 153 3.864 -0.088 2.966 - 4TET N4 154 3.878 -0.076 2.820 - 4TET C86 155 3.728 -0.155 2.982 - 4TET C87 156 3.774 0.288 2.716 - 4TET C88 157 3.797 0.196 2.613 - 4TET H58 158 3.483 0.061 2.601 - 4TET H59 159 3.454 0.225 2.783 - 4TET H60 160 3.741 0.485 3.204 - 4TET H61 161 3.506 0.855 3.285 - 4TET H62 162 3.388 0.748 3.192 - 4TET H63 163 3.504 0.845 3.107 - 4TET H64 164 3.448 0.676 2.956 - 4TET H65 165 3.478 0.514 2.785 - 4TET H66 166 3.950 0.420 3.134 - 4TET H67 167 4.125 0.258 3.182 - 4TET H68 168 4.094 0.023 3.092 - 4TET H69 169 3.702 0.122 2.942 - 4TET H70 170 3.943 -0.156 3.004 - 4TET H71 171 3.799 -0.048 2.762 - 4TET H72 172 3.716 -0.238 2.913 - 4TET H73 173 3.647 -0.086 2.958 - 4TET H74 174 3.724 -0.188 3.087 - 4TET H75 175 3.853 0.349 2.759 - 4TET H76 176 3.896 0.199 2.568 - 5CAP C89 177 3.969 0.919 1.911 - 5CAP O9 178 3.934 0.974 2.038 - 5CAP H77 179 4.078 0.906 1.907 - 5CAP H78 180 3.936 0.976 1.823 - 5CAP H79 181 3.932 0.818 1.899 - 6CAP C90 182 4.287 0.044 2.790 - 6CAP C91 183 4.245 -0.107 2.787 - 6CAP C92 184 4.341 -0.179 2.885 - 6CAP C93 185 4.268 -0.172 2.650 - 6CAP O10 186 4.112 -0.117 2.836 - 6CAP C94 187 4.001 -0.079 2.764 - 6CAP O11 188 4.003 -0.043 2.649 - 6CAP H80 189 4.394 0.055 2.772 - 6CAP H81 190 4.268 0.086 2.890 - 6CAP H82 191 4.224 0.095 2.717 - 6CAP H83 192 4.355 -0.123 2.979 - 6CAP H84 193 4.445 -0.183 2.850 - 6CAP H85 194 4.299 -0.273 2.919 - 6CAP H86 195 4.235 -0.103 2.571 - 6CAP H87 196 4.376 -0.180 2.633 - 6CAP H88 197 4.221 -0.271 2.642 - 4.32040 4.32040 4.32040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228000.0 - 197 - 1TET C1 1 4.265 0.984 2.484 - 1TET O1 2 4.276 0.897 2.562 - 1TET C2 3 4.172 1.094 2.514 - 1TET C3 4 4.153 1.200 2.422 - 1TET C4 5 4.055 1.294 2.445 - 1TET C5 6 3.972 1.286 2.556 - 1TET C6 7 3.871 1.389 2.576 - 1TET C7 8 3.736 1.356 2.606 - 1TET C8 9 3.646 1.464 2.636 - 1TET C9 10 3.679 1.600 2.604 - 1TET O2 11 3.592 1.708 2.613 - 1TET C10 12 3.455 1.681 2.659 - 1TET C11 13 3.808 1.625 2.567 - 1TET C12 14 3.905 1.526 2.567 - 1TET C13 15 3.679 1.215 2.607 - 1TET C14 16 3.590 1.170 2.705 - 1TET C15 17 3.551 1.034 2.708 - 1TET C16 18 3.611 0.937 2.623 - 1TET C17 19 3.695 0.983 2.521 - 1TET C18 20 3.729 1.116 2.509 - 1TET C19 21 3.754 0.892 2.419 - 1TET N1 22 3.649 0.808 2.359 - 1TET C20 23 3.860 0.799 2.487 - 1TET C21 24 3.995 1.188 2.649 - 1TET C22 25 4.097 1.092 2.631 - 1TET H1 26 4.219 1.200 2.335 - 1TET H2 27 4.031 1.371 2.372 - 1TET H3 28 3.547 1.456 2.682 - 1TET H4 29 3.409 1.596 2.606 - 1TET H5 30 3.391 1.768 2.643 - 1TET H6 31 3.446 1.649 2.763 - 1TET H7 32 3.827 1.729 2.548 - 1TET H8 33 4.009 1.557 2.562 - 1TET H9 34 3.555 1.246 2.774 - 1TET H10 35 3.474 0.990 2.771 - 1TET H11 36 3.574 0.835 2.623 - 1TET H12 37 3.801 1.148 2.434 - 1TET H13 38 3.813 0.947 2.346 - 1TET H14 39 3.558 0.806 2.403 - 1TET H15 40 3.922 0.759 2.405 - 1TET H16 41 3.811 0.713 2.532 - 1TET H17 42 3.928 0.845 2.560 - 1TET H18 43 3.935 1.185 2.740 - 1TET H19 44 4.106 1.013 2.705 - 2TET C23 45 3.665 0.740 2.237 - 2TET O3 46 3.777 0.733 2.183 - 2TET C24 47 3.551 0.682 2.161 - 2TET C25 48 3.568 0.614 2.041 - 2TET C26 49 3.454 0.568 1.971 - 2TET C27 50 3.324 0.590 2.013 - 2TET C28 51 3.205 0.563 1.925 - 2TET C29 52 3.090 0.503 1.977 - 2TET C30 53 2.982 0.467 1.892 - 2TET C31 54 2.993 0.490 1.753 - 2TET O4 55 2.880 0.453 1.681 - 2TET C32 56 2.870 0.487 1.546 - 2TET C33 57 3.107 0.552 1.702 - 2TET C34 58 3.213 0.588 1.788 - 2TET C35 59 3.066 0.464 2.123 - 2TET C36 60 2.952 0.514 2.187 - 2TET C37 61 2.925 0.488 2.321 - 2TET C38 62 3.015 0.416 2.398 - 2TET C39 63 3.135 0.362 2.333 - 2TET C40 64 3.155 0.386 2.200 - 2TET C41 65 3.238 0.269 2.409 - 2TET N2 66 3.372 0.293 2.360 - 2TET C42 67 3.196 0.121 2.391 - 2TET C43 68 3.312 0.657 2.137 - 2TET C44 69 3.423 0.701 2.214 - 2TET H20 70 3.668 0.596 2.004 - 2TET H21 71 3.468 0.513 1.878 - 2TET H22 72 2.899 0.416 1.937 - 2TET H23 73 2.770 0.468 1.504 - 2TET H24 74 2.943 0.427 1.491 - 2TET H25 75 2.892 0.594 1.540 - 2TET H26 76 3.121 0.567 1.595 - 2TET H27 77 3.300 0.634 1.743 - 2TET H28 78 2.885 0.582 2.137 - 2TET H29 79 2.833 0.531 2.362 - 2TET H30 80 3.004 0.405 2.505 - 2TET H31 81 3.242 0.343 2.149 - 2TET H32 82 3.231 0.291 2.516 - 2TET H33 83 3.422 0.221 2.308 - 2TET H34 84 3.091 0.108 2.419 - 2TET H35 85 3.253 0.045 2.446 - 2TET H36 86 3.198 0.089 2.286 - 2TET H37 87 3.214 0.686 2.175 - 2TET H38 88 3.405 0.759 2.304 - 3TET C45 89 3.456 0.391 2.403 - 3TET O5 90 3.411 0.472 2.482 - 3TET C46 91 3.596 0.401 2.351 - 3TET C47 92 3.620 0.353 2.220 - 3TET C48 93 3.754 0.352 2.166 - 3TET C49 94 3.858 0.398 2.242 - 3TET C50 95 3.998 0.403 2.182 - 3TET C51 96 4.053 0.288 2.113 - 3TET C52 97 4.181 0.305 2.054 - 3TET C53 98 4.256 0.425 2.065 - 3TET O6 99 4.384 0.439 2.012 - 3TET C54 100 4.413 0.550 1.922 - 3TET C55 101 4.196 0.532 2.131 - 3TET C56 102 4.073 0.524 2.188 - 3TET C57 103 3.978 0.163 2.087 - 3TET C58 104 3.970 0.119 1.951 - 3TET C59 105 3.899 -0.002 1.924 - 3TET C60 106 3.844 -0.068 2.027 - 3TET C61 107 3.847 -0.022 2.161 - 3TET C62 108 3.920 0.091 2.194 - 3TET C63 109 3.766 -0.096 2.269 - 3TET N3 110 3.740 -0.020 2.391 - 3TET C64 111 3.850 -0.213 2.306 - 3TET C65 112 3.832 0.455 2.369 - 3TET C66 113 3.707 0.452 2.421 - 3TET H39 114 3.539 0.313 2.162 - 3TET H40 115 3.769 0.309 2.067 - 3TET H41 116 4.239 0.224 2.009 - 3TET H42 117 4.388 0.649 1.961 - 3TET H43 118 4.362 0.534 1.827 - 3TET H44 119 4.519 0.551 1.893 - 3TET H45 120 4.250 0.627 2.132 - 3TET H46 121 4.020 0.610 2.227 - 3TET H47 122 4.021 0.174 1.874 - 3TET H48 123 3.893 -0.045 1.825 - 3TET H49 124 3.782 -0.155 2.011 - 3TET H50 125 3.929 0.120 2.298 - 3TET H51 126 3.675 -0.137 2.228 - 3TET H52 127 3.795 -0.047 2.473 - 3TET H53 128 3.793 -0.276 2.375 - 3TET H54 129 3.952 -0.194 2.341 - 3TET H55 130 3.860 -0.271 2.214 - 3TET H56 131 3.912 0.501 2.425 - 3TET H57 132 3.692 0.488 2.522 - 4TET C67 133 3.621 0.038 2.430 - 4TET O7 134 3.527 0.016 2.356 - 4TET C68 135 3.597 0.104 2.560 - 4TET C69 136 3.481 0.094 2.636 - 4TET C70 137 3.466 0.171 2.751 - 4TET C71 138 3.566 0.261 2.793 - 4TET C72 139 3.543 0.344 2.914 - 4TET C73 140 3.636 0.370 3.018 - 4TET C74 141 3.591 0.437 3.135 - 4TET C75 142 3.462 0.488 3.147 - 4TET O8 143 3.427 0.551 3.260 - 4TET C76 144 3.334 0.654 3.255 - 4TET C77 145 3.374 0.458 3.043 - 4TET C78 146 3.411 0.391 2.923 - 4TET C79 147 3.776 0.317 3.019 - 4TET C80 148 3.883 0.402 3.055 - 4TET C81 149 4.010 0.353 3.050 - 4TET C82 150 4.039 0.216 3.033 - 4TET C83 151 3.928 0.130 3.017 - 4TET C84 152 3.800 0.184 3.003 - 4TET C85 153 3.952 -0.020 2.992 - 4TET N4 154 3.903 -0.047 2.855 - 4TET C86 155 3.873 -0.106 3.095 - 4TET C87 156 3.687 0.268 2.719 - 4TET C88 157 3.702 0.188 2.608 - 4TET H58 158 3.399 0.031 2.604 - 4TET H59 159 3.373 0.166 2.805 - 4TET H60 160 3.653 0.470 3.219 - 4TET H61 161 3.344 0.696 3.154 - 4TET H62 162 3.362 0.732 3.327 - 4TET H63 163 3.230 0.620 3.267 - 4TET H64 164 3.271 0.492 3.049 - 4TET H65 165 3.337 0.384 2.844 - 4TET H66 166 3.862 0.506 3.078 - 4TET H67 167 4.097 0.418 3.055 - 4TET H68 168 4.143 0.187 3.038 - 4TET H69 169 3.716 0.119 2.984 - 4TET H70 170 4.057 -0.044 3.006 - 4TET H71 171 3.804 -0.059 2.840 - 4TET H72 172 3.899 -0.212 3.086 - 4TET H73 173 3.767 -0.084 3.097 - 4TET H74 174 3.902 -0.082 3.197 - 4TET H75 175 3.774 0.327 2.748 - 4TET H76 176 3.797 0.201 2.559 - 5CAP C89 177 4.446 0.899 2.360 - 5CAP O9 178 4.335 0.996 2.370 - 5CAP H77 179 4.501 0.895 2.455 - 5CAP H78 180 4.517 0.922 2.282 - 5CAP H79 181 4.401 0.802 2.333 - 6CAP C90 182 4.222 -0.052 2.533 - 6CAP C91 183 4.186 0.047 2.644 - 6CAP C92 184 4.121 0.179 2.575 - 6CAP C93 185 4.322 0.080 2.710 - 6CAP O10 186 4.103 0.003 2.756 - 6CAP C94 187 3.975 -0.037 2.742 - 6CAP O11 188 3.911 -0.052 2.636 - 6CAP H80 189 4.268 -0.000 2.448 - 6CAP H81 190 4.132 -0.100 2.494 - 6CAP H82 191 4.282 -0.133 2.575 - 6CAP H83 192 4.187 0.211 2.493 - 6CAP H84 193 4.123 0.263 2.644 - 6CAP H85 194 4.024 0.161 2.528 - 6CAP H86 195 4.392 0.133 2.644 - 6CAP H87 196 4.295 0.146 2.795 - 6CAP H88 197 4.366 -0.011 2.751 - 4.34919 4.34919 4.34919 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230000.0 - 197 - 1TET C1 1 3.628 1.039 2.035 - 1TET O1 2 3.516 1.021 1.996 - 1TET C2 3 3.644 1.096 2.168 - 1TET C3 4 3.534 1.128 2.247 - 1TET C4 5 3.546 1.188 2.371 - 1TET C5 6 3.673 1.235 2.413 - 1TET C6 7 3.685 1.306 2.540 - 1TET C7 8 3.778 1.265 2.638 - 1TET C8 9 3.794 1.357 2.747 - 1TET C9 10 3.706 1.465 2.774 - 1TET O2 11 3.733 1.534 2.890 - 1TET C10 12 3.628 1.609 2.951 - 1TET C11 13 3.602 1.481 2.682 - 1TET C12 14 3.593 1.409 2.564 - 1TET C13 15 3.861 1.142 2.621 - 1TET C14 16 3.998 1.145 2.655 - 1TET C15 17 4.078 1.032 2.653 - 1TET C16 18 4.021 0.909 2.631 - 1TET C17 19 3.883 0.897 2.594 - 1TET C18 20 3.810 1.015 2.584 - 1TET C19 21 3.824 0.763 2.562 - 1TET N1 22 3.710 0.763 2.471 - 1TET C20 23 3.781 0.693 2.693 - 1TET C21 24 3.784 1.217 2.331 - 1TET C22 25 3.774 1.141 2.212 - 1TET H1 26 3.438 1.096 2.209 - 1TET H2 27 3.454 1.191 2.429 - 1TET H3 28 3.873 1.335 2.818 - 1TET H4 29 3.542 1.546 2.973 - 1TET H5 30 3.591 1.685 2.881 - 1TET H6 31 3.659 1.664 3.040 - 1TET H7 32 3.527 1.558 2.694 - 1TET H8 33 3.511 1.425 2.495 - 1TET H9 34 4.044 1.238 2.687 - 1TET H10 35 4.185 1.039 2.670 - 1TET H11 36 4.081 0.821 2.651 - 1TET H12 37 3.706 0.998 2.556 - 1TET H13 38 3.898 0.703 2.509 - 1TET H14 39 3.630 0.711 2.505 - 1TET H15 40 3.688 0.737 2.732 - 1TET H16 41 3.851 0.708 2.777 - 1TET H17 42 3.766 0.589 2.665 - 1TET H18 43 3.883 1.253 2.358 - 1TET H19 44 3.866 1.116 2.158 - 2TET C23 45 3.723 0.782 2.334 - 2TET O3 46 3.836 0.812 2.286 - 2TET C24 47 3.602 0.765 2.252 - 2TET C25 48 3.474 0.796 2.305 - 2TET C26 49 3.357 0.777 2.226 - 2TET C27 50 3.362 0.724 2.092 - 2TET C28 51 3.254 0.710 2.005 - 2TET C29 52 3.127 0.660 2.050 - 2TET C30 53 3.023 0.648 1.954 - 2TET C31 54 3.034 0.686 1.822 - 2TET O4 55 2.921 0.664 1.744 - 2TET C32 56 2.906 0.760 1.641 - 2TET C33 57 3.162 0.733 1.782 - 2TET C34 58 3.273 0.742 1.866 - 2TET C35 59 3.096 0.614 2.181 - 2TET C36 60 2.996 0.670 2.250 - 2TET C37 61 2.962 0.620 2.382 - 2TET C38 62 3.025 0.507 2.429 - 2TET C39 63 3.139 0.450 2.362 - 2TET C40 64 3.169 0.505 2.232 - 2TET C41 65 3.218 0.335 2.421 - 2TET N2 66 3.352 0.332 2.368 - 2TET C42 67 3.142 0.209 2.387 - 2TET C43 68 3.493 0.694 2.040 - 2TET C44 69 3.608 0.716 2.120 - 2TET H20 70 3.454 0.831 2.406 - 2TET H21 71 3.261 0.801 2.271 - 2TET H22 72 2.929 0.611 1.995 - 2TET H23 73 2.974 0.742 1.557 - 2TET H24 74 2.925 0.864 1.669 - 2TET H25 75 2.802 0.758 1.606 - 2TET H26 76 3.172 0.764 1.678 - 2TET H27 77 3.370 0.777 1.831 - 2TET H28 78 2.945 0.749 2.197 - 2TET H29 79 2.880 0.663 2.439 - 2TET H30 80 2.999 0.462 2.525 - 2TET H31 81 3.245 0.458 2.171 - 2TET H32 82 3.218 0.347 2.529 - 2TET H33 83 3.378 0.269 2.292 - 2TET H34 84 3.199 0.132 2.439 - 2TET H35 85 3.140 0.183 2.281 - 2TET H36 86 3.037 0.222 2.417 - 2TET H37 87 3.509 0.653 1.941 - 2TET H38 88 3.707 0.693 2.082 - 3TET C45 89 3.457 0.410 2.410 - 3TET O5 90 3.442 0.491 2.498 - 3TET C46 91 3.579 0.398 2.336 - 3TET C47 92 3.696 0.440 2.395 - 3TET C48 93 3.817 0.441 2.326 - 3TET C49 94 3.826 0.382 2.201 - 3TET C50 95 3.952 0.384 2.124 - 3TET C51 96 4.005 0.274 2.058 - 3TET C52 97 4.126 0.284 1.995 - 3TET C53 98 4.198 0.403 1.980 - 3TET O6 99 4.322 0.394 1.918 - 3TET C54 100 4.398 0.508 1.883 - 3TET C55 101 4.140 0.515 2.039 - 3TET C56 102 4.021 0.510 2.108 - 3TET C57 103 3.949 0.140 2.058 - 3TET C58 104 3.908 0.073 1.941 - 3TET C59 105 3.848 -0.048 1.942 - 3TET C60 106 3.816 -0.106 2.064 - 3TET C61 107 3.865 -0.053 2.184 - 3TET C62 108 3.926 0.078 2.183 - 3TET C63 109 3.821 -0.122 2.315 - 3TET N3 110 3.812 -0.025 2.422 - 3TET C64 111 3.916 -0.230 2.348 - 3TET C65 112 3.706 0.330 2.145 - 3TET C66 113 3.583 0.352 2.203 - 3TET H39 114 3.697 0.467 2.501 - 3TET H40 115 3.906 0.477 2.376 - 3TET H41 116 4.164 0.201 1.937 - 3TET H42 117 4.500 0.473 1.864 - 3TET H43 118 4.394 0.580 1.965 - 3TET H44 119 4.357 0.556 1.792 - 3TET H45 120 4.185 0.614 2.031 - 3TET H46 121 3.974 0.602 2.140 - 3TET H47 122 3.919 0.118 1.843 - 3TET H48 123 3.818 -0.103 1.853 - 3TET H49 124 3.756 -0.197 2.064 - 3TET H50 125 3.948 0.130 2.276 - 3TET H51 126 3.724 -0.170 2.296 - 3TET H52 127 3.884 -0.028 2.494 - 3TET H53 128 3.882 -0.292 2.431 - 3TET H54 129 4.011 -0.181 2.372 - 3TET H55 130 3.937 -0.296 2.263 - 3TET H56 131 3.710 0.283 2.047 - 3TET H57 132 3.493 0.328 2.148 - 4TET C67 133 3.691 0.041 2.453 - 4TET O7 134 3.591 0.022 2.379 - 4TET C68 135 3.683 0.132 2.568 - 4TET C69 136 3.563 0.154 2.630 - 4TET C70 137 3.547 0.243 2.739 - 4TET C71 138 3.664 0.309 2.793 - 4TET C72 139 3.656 0.406 2.904 - 4TET C73 140 3.751 0.408 3.015 - 4TET C74 141 3.732 0.491 3.120 - 4TET C75 142 3.619 0.573 3.141 - 4TET O8 143 3.613 0.655 3.249 - 4TET C76 144 3.480 0.711 3.280 - 4TET C77 145 3.525 0.564 3.030 - 4TET C78 146 3.545 0.488 2.912 - 4TET C79 147 3.866 0.325 3.031 - 4TET C80 148 3.993 0.393 3.055 - 4TET C81 149 4.109 0.314 3.072 - 4TET C82 150 4.104 0.176 3.051 - 4TET C83 151 3.981 0.114 3.020 - 4TET C84 152 3.863 0.189 3.019 - 4TET C85 153 3.983 -0.031 2.989 - 4TET N4 154 3.960 -0.034 2.847 - 4TET C86 155 3.869 -0.113 3.056 - 4TET C87 156 3.786 0.276 2.734 - 4TET C88 157 3.795 0.201 2.619 - 4TET H58 158 3.475 0.102 2.594 - 4TET H59 159 3.448 0.260 2.779 - 4TET H60 160 3.809 0.487 3.197 - 4TET H61 161 3.490 0.766 3.375 - 4TET H62 162 3.404 0.634 3.292 - 4TET H63 163 3.452 0.787 3.206 - 4TET H64 164 3.438 0.629 3.031 - 4TET H65 165 3.482 0.491 2.823 - 4TET H66 166 3.999 0.501 3.054 - 4TET H67 167 4.201 0.370 3.090 - 4TET H68 168 4.196 0.118 3.058 - 4TET H69 169 3.770 0.137 3.000 - 4TET H70 170 4.077 -0.078 3.017 - 4TET H71 171 3.882 0.018 2.807 - 4TET H72 172 3.878 -0.121 3.165 - 4TET H73 173 3.883 -0.217 3.024 - 4TET H74 174 3.770 -0.085 3.017 - 4TET H75 175 3.880 0.324 2.760 - 4TET H76 176 3.889 0.200 2.566 - 5CAP C89 177 3.732 0.954 1.828 - 5CAP O9 178 3.737 1.017 1.956 - 5CAP H77 179 3.668 0.866 1.817 - 5CAP H78 180 3.831 0.929 1.788 - 5CAP H79 181 3.705 1.031 1.755 - 6CAP C90 182 4.389 -0.224 2.788 - 6CAP C91 183 4.274 -0.178 2.700 - 6CAP C92 184 4.226 -0.292 2.605 - 6CAP C93 185 4.316 -0.061 2.605 - 6CAP O10 186 4.169 -0.134 2.790 - 6CAP C94 187 4.053 -0.076 2.755 - 6CAP O11 188 4.010 -0.069 2.638 - 6CAP H80 189 4.424 -0.142 2.851 - 6CAP H81 190 4.471 -0.251 2.721 - 6CAP H82 191 4.356 -0.303 2.856 - 6CAP H83 192 4.118 -0.281 2.593 - 6CAP H84 193 4.243 -0.391 2.648 - 6CAP H85 194 4.278 -0.286 2.509 - 6CAP H86 195 4.344 0.028 2.663 - 6CAP H87 196 4.401 -0.096 2.545 - 6CAP H88 197 4.238 -0.035 2.534 - 4.31725 4.31725 4.31725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236000.0 - 197 - 1TET C1 1 3.871 2.003 2.552 - 1TET O1 2 3.820 2.069 2.461 - 1TET C2 3 3.791 1.893 2.607 - 1TET C3 4 3.651 1.902 2.601 - 1TET C4 5 3.568 1.811 2.658 - 1TET C5 6 3.616 1.700 2.726 - 1TET C6 7 3.527 1.601 2.787 - 1TET C7 8 3.542 1.459 2.771 - 1TET C8 9 3.488 1.381 2.874 - 1TET C9 10 3.391 1.422 2.962 - 1TET O2 11 3.322 1.346 3.053 - 1TET C10 12 3.393 1.230 3.090 - 1TET C11 13 3.360 1.561 2.956 - 1TET C12 14 3.434 1.649 2.878 - 1TET C13 15 3.625 1.398 2.664 - 1TET C14 16 3.733 1.302 2.698 - 1TET C15 17 3.812 1.241 2.600 - 1TET C16 18 3.781 1.269 2.464 - 1TET C17 19 3.680 1.357 2.430 - 1TET C18 20 3.606 1.424 2.529 - 1TET C19 21 3.653 1.395 2.291 - 1TET N1 22 3.604 1.280 2.220 - 1TET C20 23 3.775 1.439 2.204 - 1TET C21 24 3.754 1.681 2.732 - 1TET C22 25 3.838 1.778 2.673 - 1TET H1 26 3.600 1.984 2.551 - 1TET H2 27 3.461 1.837 2.654 - 1TET H3 28 3.524 1.279 2.879 - 1TET H4 29 3.340 1.182 3.174 - 1TET H5 30 3.495 1.247 3.125 - 1TET H6 31 3.397 1.158 3.008 - 1TET H7 32 3.291 1.593 3.034 - 1TET H8 33 3.423 1.757 2.887 - 1TET H9 34 3.746 1.278 2.803 - 1TET H10 35 3.893 1.174 2.622 - 1TET H11 36 3.834 1.220 2.383 - 1TET H12 37 3.530 1.496 2.499 - 1TET H13 38 3.568 1.464 2.290 - 1TET H14 39 3.657 1.193 2.219 - 1TET H15 40 3.751 1.481 2.106 - 1TET H16 41 3.844 1.354 2.199 - 1TET H17 42 3.829 1.517 2.258 - 1TET H18 43 3.794 1.594 2.783 - 1TET H19 44 3.945 1.762 2.669 - 2TET C23 45 3.482 1.254 2.160 - 2TET O3 46 3.401 1.348 2.163 - 2TET C24 47 3.452 1.121 2.106 - 2TET C25 48 3.517 1.008 2.160 - 2TET C26 49 3.490 0.885 2.102 - 2TET C27 50 3.384 0.869 2.015 - 2TET C28 51 3.358 0.738 1.956 - 2TET C29 52 3.318 0.623 2.026 - 2TET C30 53 3.277 0.509 1.960 - 2TET C31 54 3.283 0.494 1.820 - 2TET O4 55 3.249 0.373 1.758 - 2TET C32 56 3.247 0.366 1.615 - 2TET C33 57 3.329 0.611 1.752 - 2TET C34 58 3.362 0.733 1.814 - 2TET C35 59 3.296 0.622 2.171 - 2TET C36 60 3.212 0.719 2.233 - 2TET C37 61 3.191 0.724 2.368 - 2TET C38 62 3.249 0.624 2.452 - 2TET C39 63 3.332 0.528 2.393 - 2TET C40 64 3.350 0.520 2.255 - 2TET C41 65 3.394 0.444 2.494 - 2TET N2 66 3.502 0.368 2.429 - 2TET C42 67 3.300 0.331 2.543 - 2TET C43 68 3.301 0.980 1.980 - 2TET C44 69 3.342 1.103 2.024 - 2TET H20 70 3.589 1.003 2.241 - 2TET H21 71 3.548 0.801 2.137 - 2TET H22 72 3.234 0.424 2.013 - 2TET H23 73 3.198 0.272 1.589 - 2TET H24 74 3.351 0.361 1.582 - 2TET H25 75 3.198 0.451 1.567 - 2TET H26 76 3.349 0.611 1.645 - 2TET H27 77 3.390 0.824 1.761 - 2TET H28 78 3.157 0.789 2.171 - 2TET H29 79 3.129 0.801 2.412 - 2TET H30 80 3.227 0.635 2.557 - 2TET H31 81 3.417 0.451 2.206 - 2TET H32 82 3.428 0.503 2.579 - 2TET H33 83 3.475 0.328 2.339 - 2TET H34 84 3.280 0.263 2.459 - 2TET H35 85 3.204 0.373 2.577 - 2TET H36 86 3.341 0.272 2.626 - 2TET H37 87 3.212 0.958 1.920 - 2TET H38 88 3.287 1.196 2.005 - 3TET C45 89 3.633 0.372 2.457 - 3TET O5 90 3.664 0.435 2.554 - 3TET C46 91 3.733 0.306 2.372 - 3TET C47 92 3.682 0.245 2.255 - 3TET C48 93 3.772 0.187 2.165 - 3TET C49 94 3.912 0.192 2.184 - 3TET C50 95 4.014 0.147 2.081 - 3TET C51 96 3.993 0.034 1.995 - 3TET C52 97 4.095 0.009 1.898 - 3TET C53 98 4.215 0.081 1.885 - 3TET O6 99 4.313 0.037 1.799 - 3TET C54 100 4.334 -0.104 1.786 - 3TET C55 101 4.233 0.182 1.971 - 3TET C56 102 4.133 0.218 2.065 - 3TET C57 103 3.877 -0.056 1.993 - 3TET C58 104 3.806 -0.068 1.874 - 3TET C59 105 3.692 -0.154 1.875 - 3TET C60 106 3.654 -0.226 1.989 - 3TET C61 107 3.725 -0.215 2.108 - 3TET C62 108 3.844 -0.138 2.102 - 3TET C63 109 3.673 -0.293 2.228 - 3TET N3 110 3.695 -0.214 2.347 - 3TET C64 111 3.739 -0.432 2.244 - 3TET C65 112 3.957 0.237 2.312 - 3TET C66 113 3.870 0.299 2.403 - 3TET H39 114 3.576 0.242 2.233 - 3TET H40 115 3.733 0.138 2.076 - 3TET H41 116 4.084 -0.070 1.824 - 3TET H42 117 4.342 -0.146 1.887 - 3TET H43 118 4.424 -0.129 1.730 - 3TET H44 119 4.257 -0.160 1.733 - 3TET H45 120 4.328 0.234 1.970 - 3TET H46 121 4.150 0.310 2.123 - 3TET H47 122 3.845 -0.009 1.791 - 3TET H48 123 3.615 -0.147 1.799 - 3TET H49 124 3.566 -0.291 1.983 - 3TET H50 125 3.908 -0.139 2.189 - 3TET H51 126 3.567 -0.310 2.210 - 3TET H52 127 3.782 -0.224 2.397 - 3TET H53 128 3.722 -0.486 2.150 - 3TET H54 129 3.698 -0.479 2.334 - 3TET H55 130 3.847 -0.425 2.258 - 3TET H56 131 4.062 0.242 2.341 - 3TET H57 132 3.918 0.340 2.493 - 4TET C67 133 3.609 -0.118 2.400 - 4TET O7 134 3.501 -0.108 2.338 - 4TET C68 135 3.631 -0.050 2.525 - 4TET C69 136 3.520 -0.019 2.606 - 4TET C70 137 3.537 0.053 2.726 - 4TET C71 138 3.662 0.099 2.770 - 4TET C72 139 3.666 0.173 2.900 - 4TET C73 140 3.767 0.149 2.998 - 4TET C74 141 3.778 0.228 3.118 - 4TET C75 142 3.684 0.329 3.137 - 4TET O8 143 3.683 0.405 3.250 - 4TET C76 144 3.806 0.481 3.273 - 4TET C77 145 3.583 0.355 3.041 - 4TET C78 146 3.576 0.276 2.929 - 4TET C79 147 3.866 0.044 2.988 - 4TET C80 148 4.006 0.070 3.001 - 4TET C81 149 4.096 -0.040 2.993 - 4TET C82 150 4.053 -0.167 2.943 - 4TET C83 151 3.918 -0.190 2.931 - 4TET C84 152 3.828 -0.086 2.956 - 4TET C85 153 3.872 -0.320 2.872 - 4TET N4 154 3.858 -0.306 2.726 - 4TET C86 155 3.737 -0.358 2.918 - 4TET C87 156 3.768 0.070 2.687 - 4TET C88 157 3.755 -0.007 2.566 - 4TET H58 158 3.417 -0.042 2.580 - 4TET H59 159 3.451 0.082 2.786 - 4TET H60 160 3.849 0.206 3.197 - 4TET H61 161 3.896 0.432 3.235 - 4TET H62 162 3.812 0.496 3.381 - 4TET H63 163 3.796 0.577 3.219 - 4TET H64 164 3.520 0.441 3.057 - 4TET H65 165 3.497 0.308 2.861 - 4TET H66 166 4.039 0.166 3.038 - 4TET H67 167 4.201 -0.019 3.010 - 4TET H68 168 4.127 -0.244 2.933 - 4TET H69 169 3.723 -0.112 2.938 - 4TET H70 170 3.940 -0.398 2.908 - 4TET H71 171 3.785 -0.241 2.699 - 4TET H72 172 3.713 -0.463 2.896 - 4TET H73 173 3.659 -0.299 2.869 - 4TET H74 174 3.721 -0.353 3.026 - 4TET H75 175 3.868 0.109 2.705 - 4TET H76 176 3.844 -0.024 2.506 - 5CAP C89 177 4.080 2.094 2.512 - 5CAP O9 178 4.000 2.006 2.591 - 5CAP H77 179 4.054 2.086 2.407 - 5CAP H78 180 4.185 2.064 2.515 - 5CAP H79 181 4.063 2.194 2.553 - 6CAP C90 182 4.213 -0.223 2.493 - 6CAP C91 183 4.196 -0.356 2.566 - 6CAP C92 184 4.320 -0.398 2.644 - 6CAP C93 185 4.168 -0.475 2.466 - 6CAP O10 186 4.084 -0.356 2.664 - 6CAP C94 187 3.955 -0.315 2.632 - 6CAP O11 188 3.918 -0.280 2.520 - 6CAP H80 189 4.137 -0.201 2.417 - 6CAP H81 190 4.313 -0.221 2.446 - 6CAP H82 191 4.209 -0.144 2.568 - 6CAP H83 192 4.344 -0.321 2.717 - 6CAP H84 193 4.404 -0.404 2.573 - 6CAP H85 194 4.316 -0.491 2.702 - 6CAP H86 195 4.149 -0.571 2.514 - 6CAP H87 196 4.083 -0.442 2.406 - 6CAP H88 197 4.253 -0.492 2.400 - 4.35858 4.35858 4.35858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242000.0 - 197 - 1TET C1 1 4.045 1.495 2.248 - 1TET O1 2 4.095 1.439 2.150 - 1TET C2 3 3.961 1.426 2.349 - 1TET C3 4 3.916 1.292 2.336 - 1TET C4 5 3.835 1.242 2.434 - 1TET C5 6 3.807 1.317 2.552 - 1TET C6 7 3.721 1.257 2.657 - 1TET C7 8 3.740 1.123 2.702 - 1TET C8 9 3.646 1.071 2.789 - 1TET C9 10 3.534 1.144 2.830 - 1TET O2 11 3.444 1.074 2.910 - 1TET C10 12 3.320 1.141 2.943 - 1TET C11 13 3.518 1.278 2.795 - 1TET C12 14 3.609 1.331 2.697 - 1TET C13 15 3.860 1.049 2.670 - 1TET C14 16 3.986 1.104 2.702 - 1TET C15 17 4.098 1.026 2.669 - 1TET C16 18 4.091 0.900 2.609 - 1TET C17 19 3.965 0.842 2.595 - 1TET C18 20 3.851 0.915 2.631 - 1TET C19 21 3.950 0.699 2.543 - 1TET N1 22 3.829 0.686 2.455 - 1TET C20 23 3.938 0.601 2.658 - 1TET C21 24 3.856 1.445 2.568 - 1TET C22 25 3.933 1.501 2.467 - 1TET H1 26 3.941 1.232 2.249 - 1TET H2 27 3.795 1.141 2.434 - 1TET H3 28 3.662 0.973 2.832 - 1TET H4 29 3.269 1.176 2.852 - 1TET H5 30 3.342 1.231 3.001 - 1TET H6 31 3.238 1.094 2.998 - 1TET H7 32 3.437 1.337 2.838 - 1TET H8 33 3.583 1.429 2.659 - 1TET H9 34 4.003 1.204 2.740 - 1TET H10 35 4.195 1.067 2.699 - 1TET H11 36 4.178 0.842 2.583 - 1TET H12 37 3.753 0.870 2.615 - 1TET H13 38 4.040 0.674 2.488 - 1TET H14 39 3.738 0.653 2.486 - 1TET H15 40 3.925 0.501 2.615 - 1TET H16 41 3.855 0.626 2.724 - 1TET H17 42 4.032 0.599 2.712 - 1TET H18 43 3.843 1.501 2.659 - 1TET H19 44 3.978 1.599 2.482 - 2TET C23 45 3.835 0.710 2.317 - 2TET O3 46 3.943 0.715 2.260 - 2TET C24 47 3.710 0.730 2.248 - 2TET C25 48 3.697 0.682 2.118 - 2TET C26 49 3.573 0.679 2.053 - 2TET C27 50 3.459 0.730 2.120 - 2TET C28 51 3.319 0.738 2.057 - 2TET C29 52 3.201 0.710 2.120 - 2TET C30 53 3.081 0.718 2.055 - 2TET C31 54 3.071 0.772 1.925 - 2TET O4 55 2.945 0.792 1.875 - 2TET C32 56 2.939 0.831 1.741 - 2TET C33 57 3.190 0.810 1.865 - 2TET C34 58 3.305 0.789 1.927 - 2TET C35 59 3.191 0.663 2.265 - 2TET C36 60 3.104 0.716 2.362 - 2TET C37 61 3.090 0.660 2.489 - 2TET C38 62 3.175 0.556 2.521 - 2TET C39 63 3.261 0.499 2.430 - 2TET C40 64 3.266 0.556 2.301 - 2TET C41 65 3.337 0.377 2.461 - 2TET N2 66 3.455 0.359 2.376 - 2TET C42 67 3.238 0.256 2.466 - 2TET C43 68 3.474 0.793 2.245 - 2TET C44 69 3.598 0.788 2.309 - 2TET H20 70 3.773 0.624 2.066 - 2TET H21 71 3.570 0.626 1.958 - 2TET H22 72 2.991 0.679 2.099 - 2TET H23 73 2.839 0.804 1.706 - 2TET H24 74 3.014 0.781 1.680 - 2TET H25 75 2.954 0.939 1.730 - 2TET H26 76 3.196 0.846 1.763 - 2TET H27 77 3.392 0.815 1.866 - 2TET H28 78 3.045 0.803 2.335 - 2TET H29 79 3.021 0.702 2.560 - 2TET H30 80 3.173 0.506 2.617 - 2TET H31 81 3.334 0.506 2.231 - 2TET H32 82 3.376 0.399 2.561 - 2TET H33 83 3.448 0.292 2.299 - 2TET H34 84 3.174 0.243 2.378 - 2TET H35 85 3.169 0.255 2.551 - 2TET H36 86 3.296 0.164 2.471 - 2TET H37 87 3.388 0.831 2.299 - 2TET H38 88 3.625 0.837 2.402 - 3TET C45 89 3.583 0.412 2.395 - 3TET O5 90 3.602 0.490 2.486 - 3TET C46 91 3.685 0.371 2.303 - 3TET C47 92 3.816 0.378 2.340 - 3TET C48 93 3.925 0.341 2.256 - 3TET C49 94 3.897 0.320 2.122 - 3TET C50 95 4.005 0.306 2.015 - 3TET C51 96 4.011 0.192 1.932 - 3TET C52 97 4.106 0.191 1.825 - 3TET C53 98 4.188 0.300 1.797 - 3TET O6 99 4.291 0.278 1.708 - 3TET C54 100 4.395 0.373 1.727 - 3TET C55 101 4.168 0.420 1.878 - 3TET C56 102 4.088 0.418 1.990 - 3TET C57 103 3.932 0.068 1.955 - 3TET C58 104 3.875 -0.002 1.850 - 3TET C59 105 3.807 -0.123 1.871 - 3TET C60 106 3.792 -0.172 1.997 - 3TET C61 107 3.840 -0.103 2.110 - 3TET C62 108 3.902 0.020 2.087 - 3TET C63 109 3.849 -0.155 2.256 - 3TET N3 110 3.785 -0.059 2.348 - 3TET C64 111 3.992 -0.175 2.307 - 3TET C65 112 3.762 0.328 2.073 - 3TET C66 113 3.660 0.348 2.167 - 3TET H39 114 3.846 0.399 2.443 - 3TET H40 115 4.027 0.336 2.290 - 3TET H41 116 4.119 0.101 1.766 - 3TET H42 117 4.443 0.367 1.825 - 3TET H43 118 4.361 0.476 1.710 - 3TET H44 119 4.469 0.366 1.647 - 3TET H45 120 4.227 0.511 1.872 - 3TET H46 121 4.078 0.510 2.048 - 3TET H47 122 3.873 0.036 1.749 - 3TET H48 123 3.767 -0.172 1.783 - 3TET H49 124 3.742 -0.267 2.011 - 3TET H50 125 3.948 0.072 2.170 - 3TET H51 126 3.801 -0.252 2.270 - 3TET H52 127 3.844 -0.014 2.418 - 3TET H53 128 3.990 -0.223 2.406 - 3TET H54 129 4.056 -0.087 2.317 - 3TET H55 130 4.045 -0.244 2.241 - 3TET H56 131 3.739 0.309 1.968 - 3TET H57 132 3.559 0.345 2.127 - 4TET C67 133 3.652 -0.048 2.369 - 4TET O7 134 3.566 -0.103 2.302 - 4TET C68 135 3.608 0.023 2.491 - 4TET C69 136 3.490 -0.022 2.556 - 4TET C70 137 3.440 0.046 2.669 - 4TET C71 138 3.505 0.158 2.726 - 4TET C72 139 3.438 0.231 2.831 - 4TET C73 140 3.509 0.289 2.940 - 4TET C74 141 3.435 0.377 3.025 - 4TET C75 142 3.300 0.400 3.018 - 4TET O8 143 3.244 0.486 3.112 - 4TET C76 144 3.101 0.504 3.119 - 4TET C77 145 3.235 0.325 2.921 - 4TET C78 146 3.301 0.243 2.828 - 4TET C79 147 3.651 0.267 2.963 - 4TET C80 148 3.741 0.366 2.995 - 4TET C81 149 3.875 0.338 3.015 - 4TET C82 150 3.920 0.205 3.002 - 4TET C83 151 3.831 0.101 2.979 - 4TET C84 152 3.698 0.135 2.962 - 4TET C85 153 3.877 -0.048 2.964 - 4TET N4 154 3.875 -0.085 2.822 - 4TET C86 155 3.800 -0.142 3.056 - 4TET C87 156 3.624 0.198 2.662 - 4TET C88 157 3.680 0.131 2.547 - 4TET H58 158 3.426 -0.098 2.512 - 4TET H59 159 3.355 0.011 2.727 - 4TET H60 160 3.488 0.433 3.102 - 4TET H61 161 3.073 0.550 3.024 - 4TET H62 162 3.077 0.581 3.194 - 4TET H63 163 3.049 0.409 3.129 - 4TET H64 164 3.129 0.340 2.907 - 4TET H65 165 3.235 0.187 2.762 - 4TET H66 166 3.709 0.468 3.007 - 4TET H67 167 3.953 0.407 3.045 - 4TET H68 168 4.027 0.190 3.007 - 4TET H69 169 3.625 0.055 2.961 - 4TET H70 170 3.983 -0.060 2.993 - 4TET H71 171 3.791 -0.126 2.781 - 4TET H72 172 3.828 -0.249 3.054 - 4TET H73 173 3.694 -0.136 3.029 - 4TET H74 174 3.811 -0.118 3.162 - 4TET H75 175 3.678 0.281 2.704 - 4TET H76 176 3.779 0.161 2.514 - 5CAP C89 177 4.152 1.693 2.176 - 5CAP O9 178 4.058 1.628 2.263 - 5CAP H77 179 4.135 1.671 2.069 - 5CAP H78 180 4.256 1.679 2.208 - 5CAP H79 181 4.130 1.798 2.195 - 6CAP C90 182 4.105 0.191 2.586 - 6CAP C91 183 4.165 0.085 2.680 - 6CAP C92 184 4.258 0.154 2.779 - 6CAP C93 185 4.240 -0.015 2.601 - 6CAP O10 186 4.074 0.017 2.766 - 6CAP C94 187 3.959 -0.029 2.725 - 6CAP O11 188 3.926 -0.050 2.607 - 6CAP H80 189 4.054 0.148 2.499 - 6CAP H81 190 4.188 0.254 2.553 - 6CAP H82 191 4.035 0.259 2.637 - 6CAP H83 192 4.206 0.237 2.827 - 6CAP H84 193 4.348 0.202 2.739 - 6CAP H85 194 4.291 0.083 2.856 - 6CAP H86 195 4.341 0.015 2.573 - 6CAP H87 196 4.248 -0.109 2.656 - 6CAP H88 197 4.188 -0.057 2.515 - 4.32395 4.32395 4.32395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274000.0 - 197 - 1TET C1 1 3.697 0.980 2.049 - 1TET O1 2 3.591 0.966 1.983 - 1TET C2 3 3.688 1.056 2.168 - 1TET C3 4 3.577 1.129 2.206 - 1TET C4 5 3.576 1.208 2.319 - 1TET C5 6 3.692 1.225 2.394 - 1TET C6 7 3.682 1.306 2.522 - 1TET C7 8 3.751 1.273 2.645 - 1TET C8 9 3.723 1.354 2.755 - 1TET C9 10 3.655 1.474 2.757 - 1TET O2 11 3.635 1.533 2.878 - 1TET C10 12 3.638 1.675 2.881 - 1TET C11 13 3.590 1.509 2.638 - 1TET C12 14 3.594 1.417 2.529 - 1TET C13 15 3.841 1.161 2.669 - 1TET C14 16 3.976 1.183 2.709 - 1TET C15 17 4.057 1.073 2.730 - 1TET C16 18 4.014 0.940 2.709 - 1TET C17 19 3.887 0.917 2.655 - 1TET C18 20 3.800 1.027 2.636 - 1TET C19 21 3.846 0.778 2.612 - 1TET N1 22 3.734 0.778 2.525 - 1TET C20 23 3.810 0.684 2.729 - 1TET C21 24 3.806 1.162 2.356 - 1TET C22 25 3.805 1.080 2.243 - 1TET H1 26 3.488 1.124 2.144 - 1TET H2 27 3.482 1.254 2.346 - 1TET H3 28 3.765 1.330 2.852 - 1TET H4 29 3.541 1.711 2.845 - 1TET H5 30 3.709 1.714 2.807 - 1TET H6 31 3.655 1.717 2.981 - 1TET H7 32 3.526 1.596 2.642 - 1TET H8 33 3.539 1.444 2.440 - 1TET H9 34 4.005 1.284 2.737 - 1TET H10 35 4.156 1.076 2.775 - 1TET H11 36 4.077 0.852 2.718 - 1TET H12 37 3.701 1.004 2.598 - 1TET H13 38 3.926 0.732 2.553 - 1TET H14 39 3.639 0.774 2.559 - 1TET H15 40 3.764 0.592 2.693 - 1TET H16 41 3.735 0.728 2.796 - 1TET H17 42 3.897 0.655 2.789 - 1TET H18 43 3.895 1.170 2.418 - 1TET H19 44 3.900 1.038 2.211 - 2TET C23 45 3.729 0.768 2.390 - 2TET O3 46 3.839 0.773 2.330 - 2TET C24 47 3.606 0.758 2.308 - 2TET C25 48 3.611 0.696 2.187 - 2TET C26 49 3.497 0.677 2.112 - 2TET C27 50 3.375 0.739 2.149 - 2TET C28 51 3.263 0.730 2.061 - 2TET C29 52 3.133 0.680 2.084 - 2TET C30 53 3.032 0.691 1.990 - 2TET C31 54 3.053 0.747 1.862 - 2TET O4 55 2.953 0.737 1.773 - 2TET C32 56 2.978 0.776 1.636 - 2TET C33 57 3.183 0.791 1.832 - 2TET C34 58 3.283 0.782 1.931 - 2TET C35 59 3.095 0.607 2.212 - 2TET C36 60 2.973 0.622 2.275 - 2TET C37 61 2.931 0.553 2.388 - 2TET C38 62 3.021 0.470 2.442 - 2TET C39 63 3.146 0.444 2.387 - 2TET C40 64 3.179 0.515 2.270 - 2TET C41 65 3.240 0.349 2.454 - 2TET N2 66 3.370 0.331 2.390 - 2TET C42 67 3.177 0.215 2.482 - 2TET C43 68 3.367 0.798 2.270 - 2TET C44 69 3.483 0.806 2.355 - 2TET H20 70 3.701 0.650 2.149 - 2TET H21 71 3.505 0.620 2.021 - 2TET H22 72 2.933 0.661 2.021 - 2TET H23 73 3.058 0.720 1.589 - 2TET H24 74 3.001 0.883 1.628 - 2TET H25 75 2.886 0.751 1.583 - 2TET H26 76 3.199 0.837 1.736 - 2TET H27 77 3.377 0.826 1.899 - 2TET H28 78 2.898 0.685 2.229 - 2TET H29 79 2.835 0.564 2.439 - 2TET H30 80 2.997 0.425 2.539 - 2TET H31 81 3.273 0.499 2.219 - 2TET H32 82 3.252 0.397 2.552 - 2TET H33 83 3.370 0.263 2.314 - 2TET H34 84 3.107 0.218 2.565 - 2TET H35 85 3.249 0.135 2.499 - 2TET H36 86 3.117 0.189 2.393 - 2TET H37 87 3.278 0.850 2.303 - 2TET H38 88 3.483 0.860 2.450 - 3TET C45 89 3.483 0.405 2.416 - 3TET O5 90 3.475 0.490 2.503 - 3TET C46 91 3.604 0.386 2.337 - 3TET C47 92 3.725 0.418 2.395 - 3TET C48 93 3.837 0.405 2.320 - 3TET C49 94 3.837 0.353 2.189 - 3TET C50 95 3.959 0.366 2.099 - 3TET C51 96 4.020 0.264 2.032 - 3TET C52 97 4.130 0.292 1.947 - 3TET C53 98 4.175 0.423 1.940 - 3TET O6 99 4.288 0.455 1.861 - 3TET C54 100 4.326 0.363 1.756 - 3TET C55 101 4.121 0.526 2.012 - 3TET C56 102 4.017 0.493 2.092 - 3TET C57 103 3.973 0.121 2.036 - 3TET C58 104 3.957 0.055 1.921 - 3TET C59 105 3.905 -0.075 1.921 - 3TET C60 106 3.883 -0.142 2.045 - 3TET C61 107 3.903 -0.078 2.168 - 3TET C62 108 3.948 0.055 2.159 - 3TET C63 109 3.867 -0.146 2.304 - 3TET N3 110 3.833 -0.048 2.404 - 3TET C64 111 3.968 -0.249 2.347 - 3TET C65 112 3.715 0.304 2.138 - 3TET C66 113 3.598 0.319 2.212 - 3TET H39 114 3.732 0.465 2.492 - 3TET H40 115 3.934 0.440 2.357 - 3TET H41 116 4.183 0.210 1.899 - 3TET H42 117 4.389 0.408 1.679 - 3TET H43 118 4.236 0.321 1.712 - 3TET H44 119 4.391 0.286 1.798 - 3TET H45 120 4.158 0.628 2.007 - 3TET H46 121 3.975 0.573 2.152 - 3TET H47 122 3.965 0.095 1.820 - 3TET H48 123 3.884 -0.142 1.838 - 3TET H49 124 3.846 -0.244 2.040 - 3TET H50 125 3.959 0.112 2.251 - 3TET H51 126 3.774 -0.201 2.288 - 3TET H52 127 3.903 -0.027 2.475 - 3TET H53 128 3.935 -0.294 2.441 - 3TET H54 129 4.062 -0.193 2.357 - 3TET H55 130 3.977 -0.327 2.272 - 3TET H56 131 3.715 0.257 2.041 - 3TET H57 132 3.502 0.287 2.173 - 4TET C67 133 3.709 0.003 2.427 - 4TET O7 134 3.612 -0.023 2.351 - 4TET C68 135 3.682 0.097 2.539 - 4TET C69 136 3.555 0.118 2.591 - 4TET C70 137 3.523 0.205 2.698 - 4TET C71 138 3.622 0.291 2.751 - 4TET C72 139 3.597 0.384 2.864 - 4TET C73 140 3.681 0.405 2.977 - 4TET C74 141 3.646 0.498 3.079 - 4TET C75 142 3.533 0.580 3.075 - 4TET O8 143 3.513 0.671 3.177 - 4TET C76 144 3.391 0.745 3.174 - 4TET C77 145 3.453 0.564 2.965 - 4TET C78 146 3.481 0.464 2.867 - 4TET C79 147 3.806 0.332 3.002 - 4TET C80 148 3.925 0.404 3.020 - 4TET C81 149 4.047 0.333 3.017 - 4TET C82 150 4.060 0.193 2.995 - 4TET C83 151 3.933 0.122 2.990 - 4TET C84 152 3.809 0.196 2.989 - 4TET C85 153 3.939 -0.026 2.972 - 4TET N4 154 3.935 -0.054 2.832 - 4TET C86 155 3.824 -0.106 3.034 - 4TET C87 156 3.752 0.274 2.697 - 4TET C88 157 3.782 0.179 2.595 - 4TET H58 158 3.476 0.053 2.558 - 4TET H59 159 3.427 0.209 2.750 - 4TET H60 160 3.714 0.506 3.163 - 4TET H61 161 3.391 0.818 3.255 - 4TET H62 162 3.299 0.686 3.187 - 4TET H63 163 3.382 0.807 3.084 - 4TET H64 164 3.362 0.624 2.955 - 4TET H65 165 3.401 0.443 2.796 - 4TET H66 166 3.935 0.512 3.025 - 4TET H67 167 4.141 0.386 3.032 - 4TET H68 168 4.155 0.141 2.985 - 4TET H69 169 3.713 0.146 2.977 - 4TET H70 170 4.032 -0.072 3.009 - 4TET H71 171 3.850 -0.026 2.781 - 4TET H72 172 3.726 -0.074 2.995 - 4TET H73 173 3.816 -0.085 3.140 - 4TET H74 174 3.845 -0.214 3.031 - 4TET H75 175 3.833 0.340 2.726 - 4TET H76 176 3.880 0.171 2.548 - 5CAP C89 177 3.820 0.831 1.902 - 5CAP O9 178 3.816 0.927 2.012 - 5CAP H77 179 3.924 0.797 1.887 - 5CAP H78 180 3.785 0.875 1.807 - 5CAP H79 181 3.764 0.740 1.917 - 6CAP C90 182 4.394 -0.132 2.811 - 6CAP C91 183 4.281 -0.086 2.724 - 6CAP C92 184 4.268 -0.182 2.604 - 6CAP C93 185 4.303 0.057 2.672 - 6CAP O10 186 4.164 -0.094 2.806 - 6CAP C94 187 4.044 -0.062 2.750 - 6CAP O11 188 4.021 -0.041 2.635 - 6CAP H80 189 4.494 -0.121 2.768 - 6CAP H81 190 4.386 -0.237 2.839 - 6CAP H82 191 4.394 -0.075 2.905 - 6CAP H83 192 4.206 -0.266 2.635 - 6CAP H84 193 4.367 -0.210 2.564 - 6CAP H85 194 4.219 -0.128 2.523 - 6CAP H86 195 4.245 0.127 2.735 - 6CAP H87 196 4.407 0.091 2.680 - 6CAP H88 197 4.273 0.069 2.567 - 4.33138 4.33138 4.33138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278000.0 - 197 - 1TET C1 1 3.732 1.009 2.001 - 1TET O1 2 3.622 1.013 1.944 - 1TET C2 3 3.743 1.066 2.141 - 1TET C3 4 3.867 1.093 2.200 - 1TET C4 5 3.879 1.141 2.325 - 1TET C5 6 3.766 1.189 2.394 - 1TET C6 7 3.771 1.260 2.527 - 1TET C7 8 3.866 1.228 2.623 - 1TET C8 9 3.893 1.317 2.731 - 1TET C9 10 3.816 1.438 2.747 - 1TET O2 11 3.828 1.530 2.851 - 1TET C10 12 3.957 1.538 2.918 - 1TET C11 13 3.716 1.462 2.653 - 1TET C12 14 3.699 1.387 2.538 - 1TET C13 15 3.953 1.104 2.616 - 1TET C14 16 4.091 1.119 2.647 - 1TET C15 17 4.172 1.007 2.648 - 1TET C16 18 4.106 0.883 2.635 - 1TET C17 19 3.972 0.865 2.606 - 1TET C18 20 3.896 0.980 2.591 - 1TET C19 21 3.928 0.721 2.575 - 1TET N1 22 3.802 0.726 2.505 - 1TET C20 23 3.905 0.637 2.700 - 1TET C21 24 3.634 1.159 2.342 - 1TET C22 25 3.627 1.094 2.218 - 1TET H1 26 3.952 1.062 2.140 - 1TET H2 27 3.977 1.159 2.367 - 1TET H3 28 3.975 1.295 2.799 - 1TET H4 29 3.967 1.455 2.990 - 1TET H5 30 3.953 1.637 2.965 - 1TET H6 31 4.038 1.534 2.844 - 1TET H7 32 3.647 1.545 2.668 - 1TET H8 33 3.631 1.406 2.455 - 1TET H9 34 4.131 1.220 2.657 - 1TET H10 35 4.279 1.014 2.670 - 1TET H11 36 4.167 0.796 2.660 - 1TET H12 37 3.790 0.975 2.566 - 1TET H13 38 4.008 0.682 2.513 - 1TET H14 39 3.711 0.706 2.546 - 1TET H15 40 4.003 0.620 2.746 - 1TET H16 41 3.853 0.545 2.667 - 1TET H17 42 3.841 0.688 2.773 - 1TET H18 43 3.545 1.174 2.402 - 1TET H19 44 3.529 1.057 2.192 - 2TET C23 45 3.796 0.738 2.366 - 2TET O3 46 3.898 0.764 2.304 - 2TET C24 47 3.662 0.752 2.302 - 2TET C25 48 3.641 0.724 2.167 - 2TET C26 49 3.517 0.733 2.111 - 2TET C27 50 3.405 0.769 2.190 - 2TET C28 51 3.275 0.795 2.123 - 2TET C29 52 3.151 0.752 2.177 - 2TET C30 53 3.035 0.789 2.109 - 2TET C31 54 3.033 0.865 1.993 - 2TET O4 55 2.923 0.899 1.921 - 2TET C32 56 2.798 0.827 1.948 - 2TET C33 57 3.158 0.906 1.945 - 2TET C34 58 3.277 0.876 2.004 - 2TET C35 59 3.133 0.650 2.290 - 2TET C36 60 3.045 0.673 2.396 - 2TET C37 61 3.029 0.585 2.502 - 2TET C38 62 3.098 0.471 2.501 - 2TET C39 63 3.190 0.436 2.396 - 2TET C40 64 3.210 0.530 2.291 - 2TET C41 65 3.268 0.302 2.411 - 2TET N2 66 3.390 0.301 2.329 - 2TET C42 67 3.181 0.186 2.358 - 2TET C43 68 3.423 0.795 2.329 - 2TET C44 69 3.551 0.780 2.381 - 2TET H20 70 3.721 0.695 2.099 - 2TET H21 71 3.510 0.710 2.005 - 2TET H22 72 2.941 0.746 2.143 - 2TET H23 73 2.715 0.854 1.881 - 2TET H24 74 2.764 0.853 2.049 - 2TET H25 75 2.812 0.719 1.944 - 2TET H26 76 3.162 0.967 1.855 - 2TET H27 77 3.368 0.919 1.965 - 2TET H28 78 2.983 0.761 2.390 - 2TET H29 79 2.961 0.607 2.584 - 2TET H30 80 3.079 0.412 2.590 - 2TET H31 81 3.281 0.507 2.212 - 2TET H32 82 3.290 0.286 2.518 - 2TET H33 83 3.374 0.273 2.233 - 2TET H34 84 3.170 0.199 2.249 - 2TET H35 85 3.080 0.186 2.401 - 2TET H36 86 3.231 0.091 2.378 - 2TET H37 87 3.341 0.825 2.392 - 2TET H38 88 3.567 0.801 2.486 - 3TET C45 89 3.510 0.346 2.375 - 3TET O5 90 3.512 0.410 2.481 - 3TET C46 91 3.636 0.336 2.300 - 3TET C47 92 3.642 0.270 2.178 - 3TET C48 93 3.764 0.261 2.112 - 3TET C49 94 3.884 0.323 2.156 - 3TET C50 95 4.010 0.321 2.086 - 3TET C51 96 4.061 0.199 2.029 - 3TET C52 97 4.168 0.208 1.941 - 3TET C53 98 4.232 0.331 1.914 - 3TET O6 99 4.334 0.331 1.815 - 3TET C54 100 4.379 0.456 1.751 - 3TET C55 101 4.189 0.446 1.985 - 3TET C56 102 4.079 0.440 2.068 - 3TET C57 103 3.994 0.065 2.052 - 3TET C58 104 3.973 -0.025 1.939 - 3TET C59 105 3.929 -0.158 1.957 - 3TET C60 106 3.892 -0.204 2.087 - 3TET C61 107 3.906 -0.118 2.198 - 3TET C62 108 3.966 0.010 2.179 - 3TET C63 109 3.872 -0.165 2.339 - 3TET N3 110 3.785 -0.071 2.420 - 3TET C64 111 4.001 -0.180 2.418 - 3TET C65 112 3.879 0.392 2.282 - 3TET C66 113 3.755 0.389 2.351 - 3TET H39 114 3.550 0.224 2.142 - 3TET H40 115 3.773 0.209 2.018 - 3TET H41 116 4.205 0.118 1.892 - 3TET H42 117 4.471 0.436 1.694 - 3TET H43 118 4.400 0.532 1.826 - 3TET H44 119 4.307 0.502 1.683 - 3TET H45 120 4.243 0.540 1.976 - 3TET H46 121 4.028 0.529 2.105 - 3TET H47 122 3.995 0.020 1.843 - 3TET H48 123 3.910 -0.227 1.875 - 3TET H49 124 3.861 -0.307 2.104 - 3TET H50 125 3.976 0.084 2.258 - 3TET H51 126 3.820 -0.260 2.331 - 3TET H52 127 3.820 0.021 2.444 - 3TET H53 128 3.979 -0.210 2.520 - 3TET H54 129 4.064 -0.090 2.419 - 3TET H55 130 4.064 -0.257 2.372 - 3TET H56 131 3.966 0.434 2.333 - 3TET H57 132 3.759 0.432 2.450 - 4TET C67 133 3.666 -0.113 2.477 - 4TET O7 134 3.624 -0.222 2.447 - 4TET C68 135 3.600 -0.039 2.579 - 4TET C69 136 3.620 0.102 2.590 - 4TET C70 137 3.563 0.176 2.695 - 4TET C71 138 3.493 0.106 2.793 - 4TET C72 139 3.431 0.183 2.907 - 4TET C73 140 3.498 0.278 2.988 - 4TET C74 141 3.427 0.351 3.080 - 4TET C75 142 3.285 0.334 3.098 - 4TET O8 143 3.214 0.418 3.186 - 4TET C76 144 3.107 0.502 3.129 - 4TET C77 145 3.221 0.240 3.018 - 4TET C78 146 3.293 0.161 2.925 - 4TET C79 147 3.647 0.302 2.984 - 4TET C80 148 3.700 0.430 3.012 - 4TET C81 149 3.841 0.446 3.012 - 4TET C82 150 3.925 0.335 2.988 - 4TET C83 151 3.871 0.211 2.970 - 4TET C84 152 3.735 0.193 2.972 - 4TET C85 153 3.960 0.088 2.933 - 4TET N4 154 3.934 0.060 2.790 - 4TET C86 155 3.915 -0.038 3.017 - 4TET C87 156 3.471 -0.031 2.786 - 4TET C88 157 3.516 -0.099 2.677 - 4TET H58 158 3.683 0.153 2.517 - 4TET H59 159 3.581 0.283 2.700 - 4TET H60 160 3.470 0.432 3.137 - 4TET H61 161 3.056 0.549 3.213 - 4TET H62 162 3.037 0.446 3.065 - 4TET H63 163 3.142 0.582 3.064 - 4TET H64 164 3.113 0.231 3.024 - 4TET H65 165 3.239 0.088 2.866 - 4TET H66 166 3.647 0.524 3.019 - 4TET H67 167 3.890 0.539 3.039 - 4TET H68 168 4.032 0.341 2.974 - 4TET H69 169 3.688 0.097 2.953 - 4TET H70 170 4.066 0.102 2.953 - 4TET H71 171 3.838 0.035 2.765 - 4TET H72 172 3.924 -0.025 3.125 - 4TET H73 173 3.980 -0.118 2.980 - 4TET H74 174 3.810 -0.063 3.001 - 4TET H75 175 3.418 -0.080 2.867 - 4TET H76 176 3.503 -0.207 2.677 - 5CAP C89 177 3.822 0.874 1.833 - 5CAP O9 178 3.843 0.939 1.960 - 5CAP H77 179 3.827 0.941 1.747 - 5CAP H78 180 3.723 0.829 1.828 - 5CAP H79 181 3.904 0.802 1.821 - 6CAP C90 182 4.193 0.220 2.473 - 6CAP C91 183 4.192 0.266 2.620 - 6CAP C92 184 4.113 0.399 2.626 - 6CAP C93 185 4.340 0.292 2.659 - 6CAP O10 186 4.130 0.173 2.713 - 6CAP C94 187 4.000 0.125 2.691 - 6CAP O11 188 3.935 0.126 2.588 - 6CAP H80 189 4.254 0.293 2.420 - 6CAP H81 190 4.094 0.208 2.425 - 6CAP H82 191 4.236 0.119 2.464 - 6CAP H83 192 4.124 0.459 2.716 - 6CAP H84 193 4.007 0.381 2.607 - 6CAP H85 194 4.160 0.458 2.549 - 6CAP H86 195 4.377 0.380 2.606 - 6CAP H87 196 4.348 0.312 2.765 - 6CAP H88 197 4.410 0.210 2.638 - 4.31606 4.31606 4.31606 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30000.0 - 197 - 1TET C1 1 3.602 1.059 2.073 - 1TET O1 2 3.485 1.071 2.036 - 1TET C2 3 3.629 1.097 2.214 - 1TET C3 4 3.517 1.133 2.297 - 1TET C4 5 3.539 1.175 2.427 - 1TET C5 6 3.672 1.186 2.484 - 1TET C6 7 3.692 1.240 2.618 - 1TET C7 8 3.799 1.198 2.705 - 1TET C8 9 3.817 1.278 2.823 - 1TET C9 10 3.740 1.385 2.860 - 1TET O2 11 3.784 1.458 2.966 - 1TET C10 12 3.710 1.573 3.012 - 1TET C11 13 3.627 1.412 2.780 - 1TET C12 14 3.612 1.351 2.661 - 1TET C13 15 3.889 1.082 2.681 - 1TET C14 16 4.027 1.093 2.706 - 1TET C15 17 4.108 0.981 2.669 - 1TET C16 18 4.049 0.866 2.608 - 1TET C17 19 3.912 0.862 2.588 - 1TET C18 20 3.830 0.969 2.629 - 1TET C19 21 3.847 0.732 2.553 - 1TET N1 22 3.737 0.743 2.458 - 1TET C20 23 3.794 0.664 2.677 - 1TET C21 24 3.777 1.162 2.394 - 1TET C22 25 3.755 1.121 2.266 - 1TET H1 26 3.416 1.121 2.260 - 1TET H2 27 3.453 1.188 2.491 - 1TET H3 28 3.893 1.243 2.892 - 1TET H4 29 3.786 1.631 3.066 - 1TET H5 30 3.621 1.553 3.071 - 1TET H6 31 3.680 1.636 2.928 - 1TET H7 32 3.568 1.500 2.800 - 1TET H8 33 3.540 1.391 2.590 - 1TET H9 34 4.073 1.181 2.747 - 1TET H10 35 4.217 0.982 2.678 - 1TET H11 36 4.120 0.787 2.581 - 1TET H12 37 3.723 0.959 2.622 - 1TET H13 38 3.921 0.665 2.507 - 1TET H14 39 3.644 0.719 2.492 - 1TET H15 40 3.755 0.564 2.653 - 1TET H16 41 3.719 0.729 2.724 - 1TET H17 42 3.868 0.653 2.756 - 1TET H18 43 3.876 1.187 2.431 - 1TET H19 44 3.842 1.113 2.201 - 2TET C23 45 3.758 0.742 2.322 - 2TET O3 46 3.871 0.747 2.275 - 2TET C24 47 3.641 0.742 2.231 - 2TET C25 48 3.643 0.679 2.110 - 2TET C26 49 3.532 0.667 2.028 - 2TET C27 50 3.406 0.722 2.069 - 2TET C28 51 3.288 0.706 1.985 - 2TET C29 52 3.156 0.675 2.044 - 2TET C30 53 3.051 0.652 1.954 - 2TET C31 54 3.059 0.649 1.816 - 2TET O4 55 2.948 0.612 1.744 - 2TET C32 56 2.941 0.662 1.611 - 2TET C33 57 3.189 0.678 1.760 - 2TET C34 58 3.295 0.713 1.843 - 2TET C35 59 3.125 0.640 2.186 - 2TET C36 60 3.026 0.712 2.259 - 2TET C37 61 3.011 0.686 2.396 - 2TET C38 62 3.075 0.582 2.454 - 2TET C39 63 3.171 0.507 2.383 - 2TET C40 64 3.196 0.534 2.247 - 2TET C41 65 3.251 0.397 2.457 - 2TET N2 66 3.374 0.369 2.385 - 2TET C42 67 3.173 0.269 2.475 - 2TET C43 68 3.406 0.792 2.192 - 2TET C44 69 3.522 0.794 2.275 - 2TET H20 70 3.737 0.638 2.076 - 2TET H21 71 3.542 0.608 1.938 - 2TET H22 72 2.955 0.633 2.003 - 2TET H23 73 3.022 0.615 1.554 - 2TET H24 74 2.954 0.771 1.611 - 2TET H25 75 2.841 0.635 1.579 - 2TET H26 76 3.201 0.673 1.652 - 2TET H27 77 3.392 0.748 1.808 - 2TET H28 78 2.975 0.799 2.218 - 2TET H29 79 2.949 0.746 2.461 - 2TET H30 80 3.054 0.561 2.558 - 2TET H31 81 3.281 0.488 2.196 - 2TET H32 82 3.276 0.421 2.562 - 2TET H33 83 3.369 0.296 2.313 - 2TET H34 84 3.153 0.223 2.377 - 2TET H35 85 3.076 0.291 2.520 - 2TET H36 86 3.233 0.197 2.531 - 2TET H37 87 3.321 0.837 2.241 - 2TET H38 88 3.516 0.843 2.372 - 3TET C45 89 3.493 0.443 2.400 - 3TET O5 90 3.495 0.524 2.496 - 3TET C46 91 3.610 0.404 2.327 - 3TET C47 92 3.745 0.426 2.364 - 3TET C48 93 3.844 0.396 2.270 - 3TET C49 94 3.823 0.350 2.142 - 3TET C50 95 3.926 0.339 2.047 - 3TET C51 96 3.950 0.228 1.961 - 3TET C52 97 4.038 0.234 1.849 - 3TET C53 98 4.103 0.349 1.816 - 3TET O6 99 4.194 0.343 1.710 - 3TET C54 100 4.270 0.456 1.673 - 3TET C55 101 4.076 0.464 1.892 - 3TET C56 102 3.989 0.458 2.003 - 3TET C57 103 3.900 0.097 1.997 - 3TET C58 104 3.843 0.020 1.897 - 3TET C59 105 3.808 -0.106 1.928 - 3TET C60 106 3.808 -0.158 2.061 - 3TET C61 107 3.842 -0.072 2.165 - 3TET C62 108 3.897 0.050 2.132 - 3TET C63 109 3.829 -0.121 2.307 - 3TET N3 110 3.815 -0.012 2.405 - 3TET C64 111 3.961 -0.191 2.339 - 3TET C65 112 3.692 0.320 2.113 - 3TET C66 113 3.585 0.346 2.197 - 3TET H39 114 3.767 0.458 2.465 - 3TET H40 115 3.948 0.409 2.296 - 3TET H41 116 4.060 0.142 1.798 - 3TET H42 117 4.309 0.509 1.761 - 3TET H43 118 4.209 0.522 1.612 - 3TET H44 119 4.356 0.411 1.621 - 3TET H45 120 4.129 0.558 1.872 - 3TET H46 121 3.970 0.549 2.060 - 3TET H47 122 3.826 0.049 1.794 - 3TET H48 123 3.776 -0.165 1.842 - 3TET H49 124 3.783 -0.262 2.076 - 3TET H50 125 3.937 0.115 2.208 - 3TET H51 126 3.747 -0.192 2.321 - 3TET H52 127 3.874 -0.018 2.488 - 3TET H53 128 3.978 -0.270 2.264 - 3TET H54 129 3.962 -0.241 2.436 - 3TET H55 130 4.049 -0.127 2.332 - 3TET H56 131 3.671 0.273 2.017 - 3TET H57 132 3.486 0.327 2.159 - 4TET C67 133 3.693 0.051 2.437 - 4TET O7 134 3.592 0.007 2.376 - 4TET C68 135 3.684 0.142 2.548 - 4TET C69 136 3.557 0.189 2.598 - 4TET C70 137 3.550 0.275 2.706 - 4TET C71 138 3.664 0.327 2.773 - 4TET C72 139 3.643 0.410 2.896 - 4TET C73 140 3.711 0.402 3.014 - 4TET C74 141 3.681 0.498 3.116 - 4TET C75 142 3.583 0.595 3.105 - 4TET O8 143 3.552 0.689 3.203 - 4TET C76 144 3.603 0.668 3.334 - 4TET C77 145 3.509 0.595 2.993 - 4TET C78 146 3.538 0.506 2.889 - 4TET C79 147 3.824 0.316 3.040 - 4TET C80 148 3.949 0.371 3.087 - 4TET C81 149 4.055 0.275 3.110 - 4TET C82 150 4.042 0.142 3.085 - 4TET C83 151 3.923 0.094 3.035 - 4TET C84 152 3.813 0.179 3.015 - 4TET C85 153 3.915 -0.048 2.993 - 4TET N4 154 3.915 -0.063 2.848 - 4TET C86 155 3.788 -0.110 3.055 - 4TET C87 156 3.783 0.285 2.722 - 4TET C88 157 3.795 0.198 2.619 - 4TET H58 158 3.467 0.154 2.549 - 4TET H59 159 3.449 0.285 2.746 - 4TET H60 160 3.746 0.496 3.202 - 4TET H61 161 3.601 0.566 3.372 - 4TET H62 162 3.542 0.724 3.405 - 4TET H63 163 3.707 0.702 3.342 - 4TET H64 164 3.435 0.673 2.981 - 4TET H65 165 3.472 0.522 2.804 - 4TET H66 166 3.950 0.480 3.096 - 4TET H67 167 4.148 0.322 3.139 - 4TET H68 168 4.123 0.071 3.095 - 4TET H69 169 3.721 0.135 2.977 - 4TET H70 170 4.007 -0.095 3.032 - 4TET H71 171 3.825 -0.077 2.802 - 4TET H72 172 3.790 -0.220 3.047 - 4TET H73 173 3.698 -0.073 3.005 - 4TET H74 174 3.786 -0.091 3.162 - 4TET H75 175 3.876 0.312 2.771 - 4TET H76 176 3.894 0.164 2.586 - 5CAP C89 177 3.659 0.977 1.864 - 5CAP O9 178 3.701 1.001 2.000 - 5CAP H77 179 3.570 0.913 1.860 - 5CAP H78 180 3.733 0.930 1.800 - 5CAP H79 181 3.631 1.074 1.821 - 6CAP C90 182 4.288 -0.116 2.633 - 6CAP C91 183 4.248 -0.001 2.722 - 6CAP C92 184 4.232 0.137 2.641 - 6CAP C93 185 4.365 0.021 2.813 - 6CAP O10 186 4.143 -0.036 2.812 - 6CAP C94 187 4.021 -0.055 2.764 - 6CAP O11 188 3.991 -0.063 2.648 - 6CAP H80 189 4.300 -0.207 2.691 - 6CAP H81 190 4.381 -0.098 2.578 - 6CAP H82 191 4.208 -0.132 2.560 - 6CAP H83 192 4.153 0.124 2.566 - 6CAP H84 193 4.326 0.162 2.591 - 6CAP H85 194 4.212 0.219 2.710 - 6CAP H86 195 4.453 0.064 2.764 - 6CAP H87 196 4.330 0.103 2.877 - 6CAP H88 197 4.396 -0.062 2.878 - 4.32716 4.32716 4.32716 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36000.0 - 197 - 1TET C1 1 3.712 1.023 1.994 - 1TET O1 2 3.825 0.992 1.964 - 1TET C2 3 3.679 1.099 2.119 - 1TET C3 4 3.543 1.117 2.165 - 1TET C4 5 3.523 1.185 2.283 - 1TET C5 6 3.631 1.236 2.360 - 1TET C6 7 3.614 1.304 2.491 - 1TET C7 8 3.702 1.278 2.600 - 1TET C8 9 3.686 1.358 2.714 - 1TET C9 10 3.580 1.454 2.723 - 1TET O2 11 3.577 1.527 2.838 - 1TET C10 12 3.453 1.592 2.874 - 1TET C11 13 3.483 1.464 2.618 - 1TET C12 14 3.507 1.394 2.500 - 1TET C13 15 3.807 1.173 2.603 - 1TET C14 16 3.940 1.199 2.641 - 1TET C15 17 4.034 1.095 2.645 - 1TET C16 18 3.999 0.968 2.611 - 1TET C17 19 3.869 0.937 2.566 - 1TET C18 20 3.773 1.040 2.563 - 1TET C19 21 3.833 0.793 2.537 - 1TET N1 22 3.724 0.794 2.445 - 1TET C20 23 3.782 0.726 2.670 - 1TET C21 24 3.765 1.224 2.314 - 1TET C22 25 3.784 1.152 2.196 - 1TET H1 26 3.458 1.078 2.110 - 1TET H2 27 3.419 1.197 2.311 - 1TET H3 28 3.748 1.345 2.801 - 1TET H4 29 3.458 1.618 2.980 - 1TET H5 30 3.371 1.520 2.864 - 1TET H6 31 3.439 1.679 2.808 - 1TET H7 32 3.393 1.520 2.638 - 1TET H8 33 3.440 1.408 2.415 - 1TET H9 34 3.968 1.299 2.672 - 1TET H10 35 4.139 1.111 2.672 - 1TET H11 36 4.074 0.890 2.603 - 1TET H12 37 3.672 1.014 2.534 - 1TET H13 38 3.921 0.740 2.498 - 1TET H14 39 3.627 0.790 2.477 - 1TET H15 40 3.745 0.624 2.660 - 1TET H16 41 3.701 0.786 2.712 - 1TET H17 42 3.855 0.719 2.750 - 1TET H18 43 3.851 1.272 2.359 - 1TET H19 44 3.884 1.156 2.153 - 2TET C23 45 3.736 0.776 2.311 - 2TET O3 46 3.850 0.779 2.265 - 2TET C24 47 3.609 0.782 2.235 - 2TET C25 48 3.606 0.736 2.104 - 2TET C26 49 3.487 0.726 2.030 - 2TET C27 50 3.370 0.768 2.091 - 2TET C28 51 3.245 0.759 2.017 - 2TET C29 52 3.122 0.711 2.074 - 2TET C30 53 3.002 0.702 1.994 - 2TET C31 54 3.008 0.737 1.862 - 2TET O4 55 2.895 0.737 1.780 - 2TET C32 56 2.898 0.673 1.649 - 2TET C33 57 3.119 0.792 1.803 - 2TET C34 58 3.243 0.794 1.881 - 2TET C35 59 3.099 0.657 2.209 - 2TET C36 60 3.005 0.706 2.304 - 2TET C37 61 2.992 0.645 2.427 - 2TET C38 62 3.075 0.544 2.470 - 2TET C39 63 3.175 0.496 2.383 - 2TET C40 64 3.178 0.543 2.255 - 2TET C41 65 3.268 0.382 2.431 - 2TET N2 66 3.405 0.385 2.375 - 2TET C42 67 3.210 0.247 2.394 - 2TET C43 68 3.365 0.824 2.222 - 2TET C44 69 3.488 0.834 2.290 - 2TET H20 70 3.700 0.708 2.056 - 2TET H21 71 3.487 0.681 1.931 - 2TET H22 72 2.911 0.658 2.031 - 2TET H23 73 2.870 0.747 1.573 - 2TET H24 74 2.826 0.591 1.651 - 2TET H25 75 2.995 0.629 1.624 - 2TET H26 76 3.115 0.821 1.699 - 2TET H27 77 3.326 0.840 1.828 - 2TET H28 78 2.946 0.791 2.267 - 2TET H29 79 2.916 0.677 2.497 - 2TET H30 80 3.060 0.496 2.566 - 2TET H31 81 3.253 0.502 2.189 - 2TET H32 82 3.281 0.383 2.540 - 2TET H33 83 3.420 0.327 2.292 - 2TET H34 84 3.283 0.166 2.402 - 2TET H35 85 3.175 0.253 2.291 - 2TET H36 86 3.130 0.228 2.466 - 2TET H37 87 3.269 0.854 2.264 - 2TET H38 88 3.499 0.886 2.384 - 3TET C45 89 3.511 0.468 2.410 - 3TET O5 90 3.496 0.535 2.515 - 3TET C46 91 3.626 0.449 2.330 - 3TET C47 92 3.756 0.470 2.389 - 3TET C48 93 3.879 0.455 2.324 - 3TET C49 94 3.876 0.405 2.188 - 3TET C50 95 4.011 0.394 2.118 - 3TET C51 96 4.046 0.279 2.044 - 3TET C52 97 4.161 0.283 1.963 - 3TET C53 98 4.244 0.399 1.955 - 3TET O6 99 4.354 0.398 1.879 - 3TET C54 100 4.396 0.520 1.816 - 3TET C55 101 4.212 0.507 2.036 - 3TET C56 102 4.096 0.503 2.114 - 3TET C57 103 3.963 0.154 2.050 - 3TET C58 104 3.934 0.092 1.928 - 3TET C59 105 3.876 -0.035 1.929 - 3TET C60 106 3.844 -0.101 2.050 - 3TET C61 107 3.864 -0.036 2.174 - 3TET C62 108 3.921 0.095 2.172 - 3TET C63 109 3.829 -0.111 2.303 - 3TET N3 110 3.827 -0.024 2.418 - 3TET C64 111 3.930 -0.218 2.330 - 3TET C65 112 3.748 0.373 2.131 - 3TET C66 113 3.631 0.403 2.201 - 3TET H39 114 3.765 0.507 2.491 - 3TET H40 115 3.972 0.474 2.374 - 3TET H41 116 4.193 0.197 1.907 - 3TET H42 117 4.435 0.587 1.893 - 3TET H43 118 4.309 0.564 1.766 - 3TET H44 119 4.468 0.498 1.737 - 3TET H45 120 4.268 0.599 2.026 - 3TET H46 121 4.060 0.589 2.168 - 3TET H47 122 3.964 0.130 1.830 - 3TET H48 123 3.863 -0.072 1.828 - 3TET H49 124 3.799 -0.200 2.046 - 3TET H50 125 3.937 0.150 2.264 - 3TET H51 126 3.732 -0.158 2.285 - 3TET H52 127 3.880 -0.054 2.499 - 3TET H53 128 3.893 -0.270 2.418 - 3TET H54 129 4.027 -0.174 2.358 - 3TET H55 130 3.935 -0.284 2.244 - 3TET H56 131 3.747 0.333 2.029 - 3TET H57 132 3.538 0.394 2.145 - 4TET C67 133 3.723 0.069 2.443 - 4TET O7 134 3.621 0.078 2.373 - 4TET C68 135 3.725 0.150 2.569 - 4TET C69 136 3.615 0.216 2.625 - 4TET C70 137 3.619 0.298 2.743 - 4TET C71 138 3.742 0.316 2.817 - 4TET C72 139 3.740 0.401 2.935 - 4TET C73 140 3.805 0.362 3.057 - 4TET C74 141 3.790 0.441 3.171 - 4TET C75 142 3.719 0.567 3.157 - 4TET O8 143 3.701 0.656 3.262 - 4TET C76 144 3.689 0.613 3.398 - 4TET C77 145 3.670 0.612 3.037 - 4TET C78 146 3.676 0.527 2.931 - 4TET C79 147 3.884 0.232 3.066 - 4TET C80 148 4.014 0.239 3.114 - 4TET C81 149 4.088 0.127 3.111 - 4TET C82 150 4.034 0.002 3.065 - 4TET C83 151 3.903 -0.004 3.028 - 4TET C84 152 3.825 0.118 3.025 - 4TET C85 153 3.852 -0.139 2.979 - 4TET N4 154 3.859 -0.149 2.835 - 4TET C86 155 3.712 -0.168 3.024 - 4TET C87 156 3.858 0.247 2.759 - 4TET C88 157 3.844 0.164 2.640 - 4TET H58 158 3.517 0.220 2.579 - 4TET H59 159 3.525 0.342 2.770 - 4TET H60 160 3.832 0.404 3.265 - 4TET H61 161 3.634 0.679 3.466 - 4TET H62 162 3.788 0.599 3.445 - 4TET H63 163 3.632 0.520 3.400 - 4TET H64 164 3.608 0.700 3.026 - 4TET H65 165 3.636 0.565 2.837 - 4TET H66 166 4.065 0.330 3.147 - 4TET H67 167 4.193 0.137 3.140 - 4TET H68 168 4.094 -0.088 3.061 - 4TET H69 169 3.723 0.113 2.987 - 4TET H70 170 3.909 -0.223 3.023 - 4TET H71 171 3.774 -0.135 2.781 - 4TET H72 172 3.672 -0.266 3.002 - 4TET H73 173 3.649 -0.103 2.961 - 4TET H74 174 3.709 -0.151 3.132 - 4TET H75 175 3.952 0.272 2.806 - 4TET H76 176 3.930 0.107 2.603 - 5CAP C89 177 3.636 0.973 1.781 - 5CAP O9 178 3.601 1.017 1.912 - 5CAP H77 179 3.680 0.873 1.786 - 5CAP H78 180 3.709 1.045 1.741 - 5CAP H79 181 3.547 0.972 1.717 - 6CAP C90 182 4.243 -0.055 2.696 - 6CAP C91 183 4.211 -0.186 2.766 - 6CAP C92 184 4.319 -0.196 2.874 - 6CAP C93 185 4.234 -0.300 2.669 - 6CAP O10 186 4.083 -0.194 2.831 - 6CAP C94 187 3.972 -0.163 2.765 - 6CAP O11 188 3.955 -0.164 2.641 - 6CAP H80 189 4.207 0.029 2.756 - 6CAP H81 190 4.180 -0.043 2.607 - 6CAP H82 191 4.348 -0.056 2.670 - 6CAP H83 192 4.417 -0.225 2.836 - 6CAP H84 193 4.295 -0.278 2.942 - 6CAP H85 194 4.326 -0.103 2.932 - 6CAP H86 195 4.169 -0.285 2.582 - 6CAP H87 196 4.337 -0.309 2.632 - 6CAP H88 197 4.201 -0.399 2.703 - 4.33979 4.33979 4.33979 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64000.0 - 197 - 1TET C1 1 3.598 1.075 2.053 - 1TET O1 2 3.493 1.061 1.998 - 1TET C2 3 3.606 1.124 2.194 - 1TET C3 4 3.489 1.129 2.273 - 1TET C4 5 3.500 1.182 2.403 - 1TET C5 6 3.619 1.220 2.460 - 1TET C6 7 3.634 1.280 2.596 - 1TET C7 8 3.735 1.251 2.693 - 1TET C8 9 3.739 1.320 2.815 - 1TET C9 10 3.647 1.422 2.846 - 1TET O2 11 3.647 1.492 2.968 - 1TET C10 12 3.723 1.436 3.077 - 1TET C11 13 3.549 1.445 2.755 - 1TET C12 14 3.542 1.376 2.637 - 1TET C13 15 3.836 1.148 2.670 - 1TET C14 16 3.969 1.178 2.683 - 1TET C15 17 4.061 1.074 2.676 - 1TET C16 18 4.020 0.949 2.648 - 1TET C17 19 3.886 0.913 2.630 - 1TET C18 20 3.792 1.015 2.649 - 1TET C19 21 3.835 0.777 2.596 - 1TET N1 22 3.734 0.778 2.490 - 1TET C20 23 3.781 0.698 2.724 - 1TET C21 24 3.739 1.210 2.376 - 1TET C22 25 3.734 1.157 2.251 - 1TET H1 26 3.390 1.099 2.239 - 1TET H2 27 3.411 1.190 2.466 - 1TET H3 28 3.821 1.304 2.884 - 1TET H4 29 3.697 1.475 3.175 - 1TET H5 30 3.826 1.469 3.064 - 1TET H6 31 3.716 1.327 3.086 - 1TET H7 32 3.473 1.515 2.788 - 1TET H8 33 3.456 1.397 2.575 - 1TET H9 34 3.989 1.284 2.693 - 1TET H10 35 4.168 1.096 2.683 - 1TET H11 36 4.101 0.878 2.643 - 1TET H12 37 3.686 0.991 2.646 - 1TET H13 38 3.921 0.714 2.572 - 1TET H14 39 3.638 0.753 2.512 - 1TET H15 40 3.727 0.766 2.791 - 1TET H16 41 3.859 0.647 2.781 - 1TET H17 42 3.709 0.620 2.696 - 1TET H18 43 3.837 1.235 2.417 - 1TET H19 44 3.827 1.158 2.194 - 2TET C23 45 3.755 0.780 2.356 - 2TET O3 46 3.867 0.796 2.307 - 2TET C24 47 3.638 0.772 2.268 - 2TET C25 48 3.651 0.709 2.146 - 2TET C26 49 3.542 0.698 2.058 - 2TET C27 50 3.417 0.745 2.088 - 2TET C28 51 3.303 0.716 1.995 - 2TET C29 52 3.177 0.676 2.045 - 2TET C30 53 3.066 0.673 1.952 - 2TET C31 54 3.079 0.689 1.816 - 2TET O4 55 2.980 0.693 1.719 - 2TET C32 56 2.856 0.622 1.757 - 2TET C33 57 3.201 0.716 1.770 - 2TET C34 58 3.314 0.730 1.855 - 2TET C35 59 3.143 0.642 2.182 - 2TET C36 60 3.038 0.705 2.244 - 2TET C37 61 3.004 0.668 2.376 - 2TET C38 62 3.073 0.574 2.446 - 2TET C39 63 3.182 0.504 2.381 - 2TET C40 64 3.215 0.543 2.247 - 2TET C41 65 3.267 0.404 2.463 - 2TET N2 66 3.393 0.376 2.397 - 2TET C42 67 3.185 0.276 2.459 - 2TET C43 68 3.400 0.799 2.214 - 2TET C44 69 3.508 0.814 2.302 - 2TET H20 70 3.746 0.664 2.117 - 2TET H21 71 3.555 0.650 1.962 - 2TET H22 72 2.970 0.656 2.001 - 2TET H23 73 2.881 0.523 1.794 - 2TET H24 74 2.793 0.627 1.668 - 2TET H25 75 2.798 0.673 1.836 - 2TET H26 76 3.217 0.723 1.663 - 2TET H27 77 3.412 0.746 1.811 - 2TET H28 78 2.981 0.783 2.195 - 2TET H29 79 2.916 0.705 2.428 - 2TET H30 80 3.043 0.552 2.549 - 2TET H31 81 3.292 0.491 2.190 - 2TET H32 82 3.286 0.440 2.565 - 2TET H33 83 3.410 0.295 2.338 - 2TET H34 84 3.156 0.253 2.355 - 2TET H35 85 3.092 0.282 2.516 - 2TET H36 86 3.239 0.189 2.499 - 2TET H37 87 3.298 0.824 2.244 - 2TET H38 88 3.503 0.867 2.396 - 3TET C45 89 3.509 0.449 2.415 - 3TET O5 90 3.510 0.539 2.500 - 3TET C46 91 3.624 0.418 2.330 - 3TET C47 92 3.749 0.453 2.363 - 3TET C48 93 3.859 0.419 2.286 - 3TET C49 94 3.844 0.368 2.159 - 3TET C50 95 3.963 0.348 2.076 - 3TET C51 96 3.987 0.227 2.009 - 3TET C52 97 4.098 0.218 1.923 - 3TET C53 98 4.181 0.322 1.897 - 3TET O6 99 4.276 0.314 1.799 - 3TET C54 100 4.381 0.418 1.782 - 3TET C55 101 4.162 0.444 1.968 - 3TET C56 102 4.052 0.454 2.055 - 3TET C57 103 3.907 0.107 2.025 - 3TET C58 104 3.872 0.034 1.912 - 3TET C59 105 3.826 -0.096 1.923 - 3TET C60 106 3.804 -0.150 2.045 - 3TET C61 107 3.837 -0.075 2.160 - 3TET C62 108 3.886 0.055 2.149 - 3TET C63 109 3.820 -0.142 2.293 - 3TET N3 110 3.803 -0.042 2.398 - 3TET C64 111 3.943 -0.217 2.331 - 3TET C65 112 3.715 0.333 2.117 - 3TET C66 113 3.611 0.360 2.206 - 3TET H39 114 3.768 0.510 2.454 - 3TET H40 115 3.962 0.435 2.318 - 3TET H41 116 4.120 0.125 1.869 - 3TET H42 117 4.435 0.427 1.877 - 3TET H43 118 4.334 0.514 1.760 - 3TET H44 119 4.449 0.398 1.699 - 3TET H45 120 4.231 0.528 1.966 - 3TET H46 121 4.029 0.545 2.109 - 3TET H47 122 3.881 0.073 1.811 - 3TET H48 123 3.800 -0.150 1.832 - 3TET H49 124 3.768 -0.252 2.056 - 3TET H50 125 3.911 0.118 2.234 - 3TET H51 126 3.734 -0.210 2.300 - 3TET H52 127 3.887 -0.007 2.443 - 3TET H53 128 3.956 -0.303 2.264 - 3TET H54 129 3.942 -0.261 2.431 - 3TET H55 130 4.029 -0.151 2.324 - 3TET H56 131 3.695 0.286 2.021 - 3TET H57 132 3.513 0.344 2.164 - 4TET C67 133 3.682 0.006 2.442 - 4TET O7 134 3.585 -0.049 2.394 - 4TET C68 135 3.670 0.107 2.551 - 4TET C69 136 3.547 0.130 2.620 - 4TET C70 137 3.539 0.232 2.722 - 4TET C71 138 3.655 0.308 2.753 - 4TET C72 139 3.646 0.411 2.864 - 4TET C73 140 3.758 0.432 2.952 - 4TET C74 141 3.746 0.540 3.043 - 4TET C75 142 3.637 0.632 3.046 - 4TET O8 143 3.649 0.741 3.126 - 4TET C76 144 3.522 0.808 3.166 - 4TET C77 145 3.529 0.609 2.958 - 4TET C78 146 3.534 0.495 2.870 - 4TET C79 147 3.867 0.335 2.967 - 4TET C80 148 3.998 0.384 2.987 - 4TET C81 149 4.095 0.287 3.013 - 4TET C82 150 4.071 0.152 3.001 - 4TET C83 151 3.943 0.101 2.981 - 4TET C84 152 3.848 0.198 2.963 - 4TET C85 153 3.909 -0.049 2.964 - 4TET N4 154 3.894 -0.063 2.822 - 4TET C86 155 3.777 -0.090 3.029 - 4TET C87 156 3.774 0.283 2.688 - 4TET C88 157 3.780 0.191 2.588 - 4TET H58 158 3.455 0.075 2.601 - 4TET H59 159 3.446 0.253 2.774 - 4TET H60 160 3.828 0.562 3.111 - 4TET H61 161 3.464 0.852 3.084 - 4TET H62 162 3.551 0.892 3.231 - 4TET H63 163 3.457 0.741 3.224 - 4TET H64 164 3.439 0.669 2.969 - 4TET H65 165 3.452 0.477 2.800 - 4TET H66 166 4.021 0.491 2.988 - 4TET H67 167 4.198 0.310 3.033 - 4TET H68 168 4.154 0.082 3.005 - 4TET H69 169 3.743 0.173 2.949 - 4TET H70 170 3.990 -0.112 3.001 - 4TET H71 171 3.810 -0.023 2.780 - 4TET H72 172 3.694 -0.026 2.999 - 4TET H73 173 3.793 -0.074 3.136 - 4TET H74 174 3.752 -0.196 3.013 - 4TET H75 175 3.852 0.353 2.712 - 4TET H76 176 3.870 0.184 2.527 - 5CAP C89 177 3.730 0.957 1.894 - 5CAP O9 178 3.722 1.055 1.996 - 5CAP H77 179 3.742 0.854 1.929 - 5CAP H78 180 3.813 0.967 1.823 - 5CAP H79 181 3.640 0.961 1.831 - 6CAP C90 182 4.275 0.032 2.672 - 6CAP C91 183 4.252 -0.113 2.705 - 6CAP C92 184 4.364 -0.177 2.791 - 6CAP C93 185 4.242 -0.200 2.577 - 6CAP O10 186 4.132 -0.117 2.782 - 6CAP C94 187 4.003 -0.083 2.739 - 6CAP O11 188 3.970 -0.063 2.625 - 6CAP H80 189 4.189 0.072 2.617 - 6CAP H81 190 4.363 0.039 2.607 - 6CAP H82 191 4.303 0.092 2.759 - 6CAP H83 192 4.358 -0.285 2.811 - 6CAP H84 193 4.363 -0.125 2.886 - 6CAP H85 194 4.462 -0.158 2.746 - 6CAP H86 195 4.176 -0.151 2.506 - 6CAP H87 196 4.341 -0.208 2.531 - 6CAP H88 197 4.203 -0.299 2.600 - 4.33744 4.33744 4.33744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68000.0 - 197 - 1TET C1 1 3.279 1.111 2.265 - 1TET O1 2 3.188 1.066 2.338 - 1TET C2 3 3.394 1.173 2.341 - 1TET C3 4 3.511 1.214 2.274 - 1TET C4 5 3.606 1.296 2.338 - 1TET C5 6 3.601 1.321 2.474 - 1TET C6 7 3.705 1.392 2.545 - 1TET C7 8 3.795 1.335 2.640 - 1TET C8 9 3.886 1.419 2.707 - 1TET C9 10 3.888 1.555 2.690 - 1TET O2 11 3.974 1.636 2.756 - 1TET C10 12 3.951 1.778 2.766 - 1TET C11 13 3.801 1.609 2.592 - 1TET C12 14 3.714 1.526 2.521 - 1TET C13 15 3.799 1.192 2.667 - 1TET C14 16 3.783 1.147 2.805 - 1TET C15 17 3.784 1.009 2.828 - 1TET C16 18 3.814 0.912 2.731 - 1TET C17 19 3.839 0.955 2.600 - 1TET C18 20 3.820 1.089 2.569 - 1TET C19 21 3.879 0.857 2.481 - 1TET N1 22 3.755 0.809 2.418 - 1TET C20 23 3.958 0.740 2.536 - 1TET C21 24 3.488 1.267 2.541 - 1TET C22 25 3.386 1.193 2.478 - 1TET H1 26 3.520 1.196 2.167 - 1TET H2 27 3.693 1.326 2.282 - 1TET H3 28 3.951 1.378 2.782 - 1TET H4 29 4.015 1.826 2.841 - 1TET H5 30 3.851 1.797 2.806 - 1TET H6 31 3.961 1.832 2.672 - 1TET H7 32 3.796 1.717 2.581 - 1TET H8 33 3.651 1.573 2.446 - 1TET H9 34 3.763 1.216 2.886 - 1TET H10 35 3.775 0.972 2.930 - 1TET H11 36 3.823 0.809 2.763 - 1TET H12 37 3.845 1.118 2.468 - 1TET H13 38 3.953 0.902 2.414 - 1TET H14 39 3.667 0.817 2.470 - 1TET H15 40 4.008 0.698 2.449 - 1TET H16 41 3.893 0.667 2.585 - 1TET H17 42 4.037 0.765 2.607 - 1TET H18 43 3.476 1.292 2.645 - 1TET H19 44 3.301 1.173 2.543 - 2TET C23 45 3.744 0.773 2.284 - 2TET O3 46 3.845 0.770 2.217 - 2TET C24 47 3.615 0.744 2.227 - 2TET C25 48 3.494 0.793 2.286 - 2TET C26 49 3.372 0.767 2.224 - 2TET C27 50 3.369 0.692 2.104 - 2TET C28 51 3.246 0.688 2.031 - 2TET C29 52 3.122 0.652 2.093 - 2TET C30 53 3.007 0.655 2.019 - 2TET C31 54 3.008 0.690 1.880 - 2TET O4 55 2.891 0.684 1.799 - 2TET C32 56 2.764 0.674 1.863 - 2TET C33 57 3.127 0.731 1.821 - 2TET C34 58 3.244 0.726 1.892 - 2TET C35 59 3.105 0.589 2.229 - 2TET C36 60 2.994 0.627 2.310 - 2TET C37 61 2.982 0.583 2.443 - 2TET C38 62 3.082 0.503 2.496 - 2TET C39 63 3.190 0.457 2.421 - 2TET C40 64 3.197 0.500 2.286 - 2TET C41 65 3.292 0.365 2.486 - 2TET N2 66 3.411 0.350 2.399 - 2TET C42 67 3.231 0.226 2.507 - 2TET C43 68 3.488 0.641 2.053 - 2TET C44 69 3.609 0.669 2.106 - 2TET H20 70 3.505 0.855 2.374 - 2TET H21 71 3.279 0.809 2.261 - 2TET H22 72 2.917 0.616 2.062 - 2TET H23 73 2.755 0.576 1.910 - 2TET H24 74 2.679 0.681 1.794 - 2TET H25 75 2.759 0.754 1.937 - 2TET H26 76 3.128 0.753 1.713 - 2TET H27 77 3.337 0.750 1.841 - 2TET H28 78 2.924 0.702 2.274 - 2TET H29 79 2.900 0.618 2.503 - 2TET H30 80 3.072 0.452 2.592 - 2TET H31 81 3.278 0.460 2.226 - 2TET H32 82 3.315 0.406 2.585 - 2TET H33 83 3.413 0.275 2.331 - 2TET H34 84 3.153 0.235 2.582 - 2TET H35 85 3.301 0.152 2.546 - 2TET H36 86 3.183 0.181 2.419 - 2TET H37 87 3.470 0.582 1.964 - 2TET H38 88 3.700 0.630 2.059 - 3TET C45 89 3.526 0.423 2.409 - 3TET O5 90 3.534 0.505 2.503 - 3TET C46 91 3.642 0.404 2.317 - 3TET C47 92 3.770 0.451 2.354 - 3TET C48 93 3.882 0.421 2.277 - 3TET C49 94 3.867 0.354 2.156 - 3TET C50 95 3.985 0.338 2.065 - 3TET C51 96 4.015 0.213 2.001 - 3TET C52 97 4.132 0.202 1.921 - 3TET C53 98 4.205 0.318 1.899 - 3TET O6 99 4.315 0.310 1.814 - 3TET C54 100 4.320 0.410 1.708 - 3TET C55 101 4.175 0.432 1.958 - 3TET C56 102 4.065 0.453 2.046 - 3TET C57 103 3.938 0.089 2.018 - 3TET C58 104 3.875 0.026 1.908 - 3TET C59 105 3.803 -0.091 1.925 - 3TET C60 106 3.781 -0.141 2.049 - 3TET C61 107 3.838 -0.079 2.163 - 3TET C62 108 3.921 0.039 2.146 - 3TET C63 109 3.810 -0.141 2.297 - 3TET N3 110 3.818 -0.031 2.400 - 3TET C64 111 3.921 -0.251 2.325 - 3TET C65 112 3.741 0.307 2.116 - 3TET C66 113 3.629 0.321 2.204 - 3TET H39 114 3.777 0.508 2.446 - 3TET H40 115 3.978 0.467 2.298 - 3TET H41 116 4.159 0.107 1.875 - 3TET H42 117 4.222 0.418 1.661 - 3TET H43 118 4.395 0.384 1.633 - 3TET H44 119 4.342 0.510 1.747 - 3TET H45 120 4.254 0.505 1.946 - 3TET H46 121 4.050 0.543 2.104 - 3TET H47 122 3.894 0.073 1.812 - 3TET H48 123 3.769 -0.135 1.832 - 3TET H49 124 3.707 -0.219 2.057 - 3TET H50 125 3.960 0.096 2.230 - 3TET H51 126 3.712 -0.189 2.301 - 3TET H52 127 3.880 -0.039 2.479 - 3TET H53 128 3.904 -0.288 2.427 - 3TET H54 129 4.019 -0.205 2.309 - 3TET H55 130 3.915 -0.336 2.255 - 3TET H56 131 3.727 0.260 2.019 - 3TET H57 132 3.539 0.264 2.184 - 4TET C67 133 3.718 0.062 2.424 - 4TET O7 134 3.611 0.039 2.372 - 4TET C68 135 3.738 0.156 2.536 - 4TET C69 136 3.631 0.193 2.625 - 4TET C70 137 3.655 0.289 2.726 - 4TET C71 138 3.782 0.345 2.739 - 4TET C72 139 3.796 0.462 2.834 - 4TET C73 140 3.894 0.475 2.936 - 4TET C74 141 3.884 0.585 3.022 - 4TET C75 142 3.781 0.674 3.022 - 4TET O8 143 3.758 0.780 3.111 - 4TET C76 144 3.800 0.757 3.247 - 4TET C77 145 3.682 0.657 2.928 - 4TET C78 146 3.686 0.553 2.835 - 4TET C79 147 4.009 0.382 2.939 - 4TET C80 148 4.143 0.428 2.934 - 4TET C81 149 4.249 0.340 2.931 - 4TET C82 150 4.224 0.197 2.933 - 4TET C83 151 4.094 0.148 2.939 - 4TET C84 152 3.988 0.242 2.943 - 4TET C85 153 4.064 0.000 2.928 - 4TET N4 154 3.987 -0.031 2.816 - 4TET C86 155 3.992 -0.055 3.057 - 4TET C87 156 3.886 0.310 2.656 - 4TET C88 157 3.866 0.215 2.556 - 4TET H58 158 3.533 0.150 2.615 - 4TET H59 159 3.567 0.318 2.784 - 4TET H60 160 3.962 0.596 3.098 - 4TET H61 161 3.779 0.847 3.305 - 4TET H62 162 3.904 0.726 3.258 - 4TET H63 163 3.745 0.677 3.297 - 4TET H64 164 3.596 0.723 2.930 - 4TET H65 165 3.622 0.541 2.748 - 4TET H66 166 4.175 0.533 2.931 - 4TET H67 167 4.349 0.382 2.931 - 4TET H68 168 4.311 0.133 2.932 - 4TET H69 169 3.882 0.215 2.943 - 4TET H70 170 4.159 -0.052 2.926 - 4TET H71 171 3.908 0.026 2.786 - 4TET H72 172 3.998 -0.164 3.057 - 4TET H73 173 3.892 -0.015 3.064 - 4TET H74 174 4.051 -0.013 3.140 - 4TET H75 175 3.984 0.354 2.666 - 4TET H76 176 3.945 0.186 2.487 - 5CAP C89 177 3.159 1.063 2.064 - 5CAP O9 178 3.274 1.116 2.126 - 5CAP H77 179 3.071 1.089 2.124 - 5CAP H78 180 3.153 0.954 2.068 - 5CAP H79 181 3.144 1.101 1.963 - 6CAP C90 182 4.167 -0.459 2.825 - 6CAP C91 183 4.073 -0.378 2.738 - 6CAP C92 184 3.942 -0.453 2.705 - 6CAP C93 185 4.153 -0.353 2.607 - 6CAP O10 186 4.037 -0.262 2.813 - 6CAP C94 187 3.980 -0.155 2.752 - 6CAP O11 188 3.905 -0.158 2.658 - 6CAP H80 189 4.195 -0.547 2.766 - 6CAP H81 190 4.122 -0.499 2.916 - 6CAP H82 191 4.258 -0.408 2.857 - 6CAP H83 192 3.890 -0.405 2.623 - 6CAP H84 193 3.881 -0.447 2.796 - 6CAP H85 194 3.957 -0.559 2.679 - 6CAP H86 195 4.153 -0.440 2.541 - 6CAP H87 196 4.098 -0.283 2.544 - 6CAP H88 197 4.256 -0.319 2.621 - 4.35109 4.35109 4.35109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74000.0 - 197 - 1TET C1 1 3.357 1.134 2.206 - 1TET O1 2 3.261 1.074 2.256 - 1TET C2 3 3.463 1.183 2.290 - 1TET C3 4 3.571 1.261 2.242 - 1TET C4 5 3.668 1.318 2.323 - 1TET C5 6 3.661 1.304 2.461 - 1TET C6 7 3.763 1.373 2.543 - 1TET C7 8 3.840 1.309 2.641 - 1TET C8 9 3.929 1.375 2.724 - 1TET C9 10 3.947 1.516 2.707 - 1TET O2 11 4.014 1.601 2.795 - 1TET C10 12 4.084 1.533 2.889 - 1TET C11 13 3.876 1.579 2.602 - 1TET C12 14 3.786 1.508 2.527 - 1TET C13 15 3.833 1.160 2.652 - 1TET C14 16 3.812 1.100 2.777 - 1TET C15 17 3.789 0.965 2.786 - 1TET C16 18 3.809 0.883 2.677 - 1TET C17 19 3.846 0.933 2.550 - 1TET C18 20 3.851 1.074 2.544 - 1TET C19 21 3.875 0.852 2.419 - 1TET N1 22 3.744 0.828 2.361 - 1TET C20 23 3.946 0.729 2.458 - 1TET C21 24 3.559 1.225 2.514 - 1TET C22 25 3.472 1.160 2.430 - 1TET H1 26 3.578 1.279 2.136 - 1TET H2 27 3.753 1.378 2.292 - 1TET H3 28 3.980 1.316 2.798 - 1TET H4 29 4.140 1.603 2.951 - 1TET H5 30 4.151 1.466 2.832 - 1TET H6 31 4.022 1.473 2.957 - 1TET H7 32 3.888 1.687 2.590 - 1TET H8 33 3.725 1.561 2.455 - 1TET H9 34 3.801 1.163 2.865 - 1TET H10 35 3.757 0.917 2.878 - 1TET H11 36 3.787 0.777 2.684 - 1TET H12 37 3.879 1.124 2.451 - 1TET H13 38 3.936 0.913 2.353 - 1TET H14 39 3.664 0.847 2.423 - 1TET H15 40 3.887 0.654 2.510 - 1TET H16 41 4.035 0.754 2.517 - 1TET H17 42 3.980 0.682 2.366 - 1TET H18 43 3.554 1.208 2.621 - 1TET H19 44 3.393 1.099 2.474 - 2TET C23 45 3.719 0.782 2.234 - 2TET O3 46 3.816 0.760 2.159 - 2TET C24 47 3.581 0.745 2.200 - 2TET C25 48 3.469 0.794 2.266 - 2TET C26 49 3.343 0.761 2.226 - 2TET C27 50 3.323 0.685 2.111 - 2TET C28 51 3.195 0.674 2.048 - 2TET C29 52 3.076 0.622 2.112 - 2TET C30 53 2.961 0.599 2.044 - 2TET C31 54 2.957 0.628 1.911 - 2TET O4 55 2.835 0.602 1.857 - 2TET C32 56 2.793 0.701 1.761 - 2TET C33 57 3.068 0.685 1.845 - 2TET C34 58 3.191 0.704 1.910 - 2TET C35 59 3.080 0.584 2.253 - 2TET C36 60 3.000 0.649 2.342 - 2TET C37 61 2.997 0.617 2.478 - 2TET C38 62 3.085 0.523 2.531 - 2TET C39 63 3.169 0.455 2.442 - 2TET C40 64 3.174 0.490 2.306 - 2TET C41 65 3.255 0.338 2.495 - 2TET N2 66 3.379 0.336 2.421 - 2TET C42 67 3.176 0.208 2.468 - 2TET C43 68 3.434 0.635 2.050 - 2TET C44 69 3.563 0.664 2.089 - 2TET H20 70 3.474 0.856 2.355 - 2TET H21 71 3.255 0.798 2.281 - 2TET H22 72 2.878 0.551 2.094 - 2TET H23 73 2.826 0.796 1.802 - 2TET H24 74 2.683 0.705 1.759 - 2TET H25 75 2.832 0.682 1.660 - 2TET H26 76 3.069 0.716 1.741 - 2TET H27 77 3.276 0.746 1.857 - 2TET H28 78 2.940 0.732 2.307 - 2TET H29 79 2.931 0.680 2.536 - 2TET H30 80 3.090 0.483 2.632 - 2TET H31 81 3.242 0.441 2.237 - 2TET H32 82 3.279 0.342 2.601 - 2TET H33 83 3.385 0.270 2.345 - 2TET H34 84 3.094 0.195 2.541 - 2TET H35 85 3.239 0.119 2.480 - 2TET H36 86 3.130 0.205 2.369 - 2TET H37 87 3.413 0.573 1.964 - 2TET H38 88 3.651 0.635 2.033 - 3TET C45 89 3.484 0.420 2.443 - 3TET O5 90 3.478 0.510 2.528 - 3TET C46 91 3.606 0.408 2.358 - 3TET C47 92 3.730 0.442 2.408 - 3TET C48 93 3.846 0.421 2.334 - 3TET C49 94 3.844 0.377 2.197 - 3TET C50 95 3.964 0.369 2.116 - 3TET C51 96 4.003 0.257 2.039 - 3TET C52 97 4.114 0.266 1.958 - 3TET C53 98 4.206 0.374 1.964 - 3TET O6 99 4.316 0.357 1.888 - 3TET C54 100 4.433 0.435 1.926 - 3TET C55 101 4.172 0.479 2.042 - 3TET C56 102 4.049 0.484 2.118 - 3TET C57 103 3.926 0.133 2.032 - 3TET C58 104 3.898 0.073 1.911 - 3TET C59 105 3.845 -0.054 1.903 - 3TET C60 106 3.802 -0.115 2.021 - 3TET C61 107 3.823 -0.064 2.150 - 3TET C62 108 3.891 0.062 2.151 - 3TET C63 109 3.772 -0.130 2.274 - 3TET N3 110 3.766 -0.044 2.390 - 3TET C64 111 3.863 -0.241 2.307 - 3TET C65 112 3.716 0.338 2.145 - 3TET C66 113 3.600 0.347 2.231 - 3TET H39 114 3.739 0.490 2.505 - 3TET H40 115 3.941 0.456 2.373 - 3TET H41 116 4.140 0.186 1.890 - 3TET H42 117 4.444 0.463 2.032 - 3TET H43 118 4.436 0.524 1.863 - 3TET H44 119 4.518 0.376 1.893 - 3TET H45 120 4.239 0.562 2.067 - 3TET H46 121 4.020 0.568 2.177 - 3TET H47 122 3.936 0.113 1.818 - 3TET H48 123 3.827 -0.103 1.808 - 3TET H49 124 3.751 -0.210 2.028 - 3TET H50 125 3.917 0.111 2.244 - 3TET H51 126 3.680 -0.180 2.243 - 3TET H52 127 3.848 -0.058 2.449 - 3TET H53 128 3.940 -0.204 2.375 - 3TET H54 129 3.906 -0.289 2.219 - 3TET H55 130 3.811 -0.316 2.368 - 3TET H56 131 3.709 0.302 2.043 - 3TET H57 132 3.506 0.324 2.180 - 4TET C67 133 3.661 0.025 2.444 - 4TET O7 134 3.551 0.007 2.389 - 4TET C68 135 3.678 0.109 2.564 - 4TET C69 136 3.568 0.157 2.639 - 4TET C70 137 3.585 0.245 2.749 - 4TET C71 138 3.717 0.291 2.779 - 4TET C72 139 3.730 0.394 2.882 - 4TET C73 140 3.834 0.401 2.979 - 4TET C74 141 3.838 0.520 3.052 - 4TET C75 142 3.747 0.625 3.034 - 4TET O8 143 3.772 0.744 3.105 - 4TET C76 144 3.660 0.793 3.174 - 4TET C77 145 3.649 0.613 2.942 - 4TET C78 146 3.644 0.496 2.861 - 4TET C79 147 3.936 0.307 2.997 - 4TET C80 148 4.074 0.334 3.026 - 4TET C81 149 4.168 0.230 3.036 - 4TET C82 150 4.134 0.097 3.014 - 4TET C83 151 4.001 0.064 2.985 - 4TET C84 152 3.902 0.173 2.986 - 4TET C85 153 3.963 -0.080 2.969 - 4TET N4 154 3.911 -0.101 2.835 - 4TET C86 155 3.858 -0.124 3.072 - 4TET C87 156 3.825 0.249 2.705 - 4TET C88 157 3.805 0.160 2.598 - 4TET H58 158 3.466 0.144 2.604 - 4TET H59 159 3.494 0.282 2.796 - 4TET H60 160 3.920 0.525 3.123 - 4TET H61 161 3.575 0.819 3.110 - 4TET H62 162 3.685 0.886 3.225 - 4TET H63 163 3.623 0.722 3.249 - 4TET H64 164 3.579 0.697 2.930 - 4TET H65 165 3.561 0.506 2.790 - 4TET H66 166 4.109 0.434 3.050 - 4TET H67 167 4.273 0.257 3.048 - 4TET H68 168 4.214 0.025 3.024 - 4TET H69 169 3.801 0.137 2.969 - 4TET H70 170 4.052 -0.142 2.976 - 4TET H71 171 3.830 -0.043 2.814 - 4TET H72 172 3.848 -0.233 3.072 - 4TET H73 173 3.759 -0.087 3.044 - 4TET H74 174 3.890 -0.088 3.170 - 4TET H75 175 3.924 0.291 2.718 - 4TET H76 176 3.885 0.126 2.533 - 5CAP C89 177 3.279 1.106 1.987 - 5CAP O9 178 3.368 1.170 2.079 - 5CAP H77 179 3.299 0.999 1.991 - 5CAP H78 180 3.302 1.138 1.886 - 5CAP H79 181 3.177 1.126 2.022 - 6CAP C90 182 4.353 -0.205 2.703 - 6CAP C91 183 4.214 -0.183 2.633 - 6CAP C92 184 4.181 -0.312 2.563 - 6CAP C93 185 4.220 -0.063 2.533 - 6CAP O10 186 4.121 -0.161 2.746 - 6CAP C94 187 3.994 -0.124 2.724 - 6CAP O11 188 3.936 -0.112 2.622 - 6CAP H80 189 4.357 -0.300 2.756 - 6CAP H81 190 4.377 -0.130 2.779 - 6CAP H82 191 4.436 -0.205 2.632 - 6CAP H83 192 4.090 -0.299 2.506 - 6CAP H84 193 4.161 -0.389 2.638 - 6CAP H85 194 4.265 -0.327 2.494 - 6CAP H86 195 4.199 0.032 2.584 - 6CAP H87 196 4.314 -0.059 2.477 - 6CAP H88 197 4.141 -0.082 2.459 - 4.33697 4.33697 4.33697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76000.0 - 197 - 1TET C1 1 3.600 1.056 2.034 - 1TET O1 2 3.489 1.071 1.979 - 1TET C2 3 3.610 1.101 2.170 - 1TET C3 4 3.500 1.135 2.254 - 1TET C4 5 3.525 1.202 2.380 - 1TET C5 6 3.661 1.234 2.416 - 1TET C6 7 3.684 1.307 2.543 - 1TET C7 8 3.776 1.262 2.645 - 1TET C8 9 3.785 1.338 2.761 - 1TET C9 10 3.706 1.447 2.786 - 1TET O2 11 3.719 1.509 2.911 - 1TET C10 12 3.688 1.645 2.916 - 1TET C11 13 3.608 1.483 2.690 - 1TET C12 14 3.599 1.412 2.568 - 1TET C13 15 3.853 1.140 2.626 - 1TET C14 16 3.989 1.144 2.634 - 1TET C15 17 4.068 1.031 2.609 - 1TET C16 18 4.010 0.909 2.595 - 1TET C17 19 3.872 0.894 2.608 - 1TET C18 20 3.792 1.012 2.618 - 1TET C19 21 3.808 0.753 2.582 - 1TET N1 22 3.700 0.759 2.487 - 1TET C20 23 3.761 0.681 2.706 - 1TET C21 24 3.771 1.196 2.338 - 1TET C22 25 3.744 1.131 2.213 - 1TET H1 26 3.397 1.111 2.234 - 1TET H2 27 3.443 1.232 2.443 - 1TET H3 28 3.856 1.320 2.842 - 1TET H4 29 3.702 1.684 3.017 - 1TET H5 30 3.586 1.667 2.886 - 1TET H6 31 3.756 1.702 2.850 - 1TET H7 32 3.538 1.563 2.711 - 1TET H8 33 3.529 1.456 2.498 - 1TET H9 34 4.035 1.241 2.651 - 1TET H10 35 4.176 1.035 2.615 - 1TET H11 36 4.083 0.829 2.589 - 1TET H12 37 3.683 1.003 2.620 - 1TET H13 38 3.881 0.685 2.539 - 1TET H14 39 3.607 0.762 2.526 - 1TET H15 40 3.840 0.629 2.759 - 1TET H16 41 3.678 0.614 2.683 - 1TET H17 42 3.726 0.757 2.777 - 1TET H18 43 3.877 1.212 2.359 - 1TET H19 44 3.834 1.121 2.151 - 2TET C23 45 3.718 0.743 2.345 - 2TET O3 46 3.833 0.730 2.301 - 2TET C24 47 3.604 0.737 2.255 - 2TET C25 48 3.607 0.676 2.134 - 2TET C26 49 3.493 0.668 2.055 - 2TET C27 50 3.370 0.723 2.097 - 2TET C28 51 3.252 0.721 2.008 - 2TET C29 52 3.125 0.678 2.051 - 2TET C30 53 3.017 0.677 1.961 - 2TET C31 54 3.028 0.721 1.831 - 2TET O4 55 2.919 0.717 1.741 - 2TET C32 56 2.931 0.780 1.611 - 2TET C33 57 3.159 0.762 1.783 - 2TET C34 58 3.266 0.759 1.878 - 2TET C35 59 3.096 0.634 2.187 - 2TET C36 60 2.996 0.703 2.261 - 2TET C37 61 2.952 0.642 2.384 - 2TET C38 62 3.021 0.536 2.440 - 2TET C39 63 3.127 0.479 2.374 - 2TET C40 64 3.163 0.524 2.246 - 2TET C41 65 3.197 0.364 2.442 - 2TET N2 66 3.328 0.344 2.375 - 2TET C42 67 3.109 0.238 2.421 - 2TET C43 68 3.367 0.778 2.222 - 2TET C44 69 3.479 0.787 2.301 - 2TET H20 70 3.696 0.627 2.097 - 2TET H21 71 3.498 0.616 1.959 - 2TET H22 72 2.918 0.648 1.993 - 2TET H23 73 2.842 0.757 1.551 - 2TET H24 74 3.017 0.744 1.555 - 2TET H25 75 2.935 0.890 1.617 - 2TET H26 76 3.181 0.784 1.680 - 2TET H27 77 3.361 0.799 1.843 - 2TET H28 78 2.939 0.789 2.227 - 2TET H29 79 2.868 0.695 2.426 - 2TET H30 80 3.001 0.503 2.541 - 2TET H31 81 3.245 0.474 2.194 - 2TET H32 82 3.214 0.373 2.549 - 2TET H33 83 3.328 0.298 2.284 - 2TET H34 84 3.170 0.162 2.469 - 2TET H35 85 3.091 0.217 2.314 - 2TET H36 86 3.016 0.235 2.477 - 2TET H37 87 3.276 0.813 2.270 - 2TET H38 88 3.460 0.831 2.398 - 3TET C45 89 3.450 0.391 2.421 - 3TET O5 90 3.453 0.441 2.536 - 3TET C46 91 3.581 0.381 2.347 - 3TET C47 92 3.703 0.413 2.402 - 3TET C48 93 3.821 0.413 2.329 - 3TET C49 94 3.823 0.384 2.195 - 3TET C50 95 3.947 0.377 2.109 - 3TET C51 96 3.987 0.265 2.031 - 3TET C52 97 4.091 0.278 1.940 - 3TET C53 98 4.165 0.395 1.922 - 3TET O6 99 4.261 0.396 1.825 - 3TET C54 100 4.349 0.513 1.804 - 3TET C55 101 4.120 0.508 1.996 - 3TET C56 102 4.021 0.500 2.092 - 3TET C57 103 3.921 0.129 2.034 - 3TET C58 104 3.899 0.054 1.917 - 3TET C59 105 3.863 -0.077 1.928 - 3TET C60 106 3.842 -0.137 2.049 - 3TET C61 107 3.855 -0.065 2.167 - 3TET C62 108 3.903 0.065 2.161 - 3TET C63 109 3.828 -0.132 2.303 - 3TET N3 110 3.807 -0.040 2.409 - 3TET C64 111 3.951 -0.206 2.337 - 3TET C65 112 3.695 0.358 2.133 - 3TET C66 113 3.577 0.355 2.210 - 3TET H39 114 3.707 0.445 2.504 - 3TET H40 115 3.917 0.434 2.375 - 3TET H41 116 4.113 0.200 1.867 - 3TET H42 117 4.295 0.603 1.776 - 3TET H43 118 4.416 0.482 1.721 - 3TET H44 119 4.406 0.528 1.897 - 3TET H45 120 4.173 0.601 1.979 - 3TET H46 121 3.997 0.587 2.152 - 3TET H47 122 3.919 0.096 1.818 - 3TET H48 123 3.858 -0.138 1.838 - 3TET H49 124 3.805 -0.239 2.057 - 3TET H50 125 3.919 0.116 2.255 - 3TET H51 126 3.746 -0.203 2.301 - 3TET H52 127 3.889 -0.020 2.466 - 3TET H53 128 3.983 -0.272 2.256 - 3TET H54 129 3.937 -0.268 2.427 - 3TET H55 130 4.036 -0.138 2.354 - 3TET H56 131 3.690 0.342 2.024 - 3TET H57 132 3.488 0.339 2.150 - 4TET C67 133 3.684 0.004 2.449 - 4TET O7 134 3.582 -0.033 2.392 - 4TET C68 135 3.671 0.092 2.569 - 4TET C69 136 3.549 0.127 2.633 - 4TET C70 137 3.545 0.215 2.740 - 4TET C71 138 3.667 0.274 2.789 - 4TET C72 139 3.655 0.361 2.907 - 4TET C73 140 3.747 0.375 3.011 - 4TET C74 141 3.723 0.469 3.114 - 4TET C75 142 3.615 0.556 3.114 - 4TET O8 143 3.614 0.637 3.225 - 4TET C76 144 3.599 0.772 3.187 - 4TET C77 145 3.527 0.542 3.008 - 4TET C78 146 3.541 0.447 2.905 - 4TET C79 147 3.872 0.285 3.022 - 4TET C80 148 4.000 0.335 3.043 - 4TET C81 149 4.117 0.259 3.048 - 4TET C82 150 4.096 0.120 3.049 - 4TET C83 151 3.972 0.065 3.035 - 4TET C84 152 3.858 0.147 3.024 - 4TET C85 153 3.963 -0.082 3.009 - 4TET N4 154 3.955 -0.097 2.870 - 4TET C86 155 3.837 -0.144 3.075 - 4TET C87 156 3.789 0.245 2.724 - 4TET C88 157 3.790 0.152 2.624 - 4TET H58 158 3.457 0.080 2.599 - 4TET H59 159 3.448 0.234 2.785 - 4TET H60 160 3.788 0.471 3.201 - 4TET H61 161 3.682 0.802 3.123 - 4TET H62 162 3.597 0.838 3.274 - 4TET H63 163 3.507 0.792 3.131 - 4TET H64 164 3.444 0.611 3.008 - 4TET H65 165 3.467 0.438 2.827 - 4TET H66 166 4.016 0.442 3.053 - 4TET H67 167 4.218 0.297 3.059 - 4TET H68 168 4.179 0.051 3.065 - 4TET H69 169 3.761 0.108 2.995 - 4TET H70 170 4.049 -0.137 3.049 - 4TET H71 171 3.887 -0.033 2.830 - 4TET H72 172 3.752 -0.106 3.020 - 4TET H73 173 3.835 -0.118 3.182 - 4TET H74 174 3.841 -0.254 3.072 - 4TET H75 175 3.883 0.287 2.757 - 4TET H76 176 3.885 0.122 2.581 - 5CAP C89 177 3.696 0.919 1.872 - 5CAP O9 178 3.712 1.002 1.983 - 5CAP H77 179 3.791 0.886 1.828 - 5CAP H78 180 3.659 0.974 1.785 - 5CAP H79 181 3.636 0.829 1.894 - 6CAP C90 182 4.331 0.034 2.707 - 6CAP C91 183 4.301 -0.114 2.743 - 6CAP C92 184 4.414 -0.157 2.838 - 6CAP C93 185 4.290 -0.201 2.619 - 6CAP O10 186 4.183 -0.122 2.823 - 6CAP C94 187 4.056 -0.097 2.779 - 6CAP O11 188 4.021 -0.084 2.659 - 6CAP H80 189 4.322 0.092 2.799 - 6CAP H81 190 4.259 0.078 2.639 - 6CAP H82 191 4.430 0.044 2.661 - 6CAP H83 192 4.416 -0.087 2.922 - 6CAP H84 193 4.516 -0.140 2.802 - 6CAP H85 194 4.410 -0.256 2.885 - 6CAP H86 195 4.385 -0.240 2.584 - 6CAP H87 196 4.227 -0.288 2.645 - 6CAP H88 197 4.244 -0.146 2.537 - 4.35769 4.35769 4.35769 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78000.0 - 197 - 1TET C1 1 3.552 1.079 2.177 - 1TET O1 2 3.430 1.061 2.185 - 1TET C2 3 3.629 1.122 2.299 - 1TET C3 4 3.756 1.175 2.288 - 1TET C4 5 3.826 1.217 2.401 - 1TET C5 6 3.772 1.220 2.531 - 1TET C6 7 3.844 1.278 2.645 - 1TET C7 8 3.877 1.209 2.753 - 1TET C8 9 3.952 1.269 2.861 - 1TET C9 10 3.987 1.402 2.850 - 1TET O2 11 4.069 1.454 2.945 - 1TET C10 12 4.010 1.443 3.078 - 1TET C11 13 3.946 1.474 2.743 - 1TET C12 14 3.873 1.414 2.635 - 1TET C13 15 3.835 1.070 2.770 - 1TET C14 16 3.755 1.031 2.878 - 1TET C15 17 3.715 0.899 2.898 - 1TET C16 18 3.742 0.800 2.801 - 1TET C17 19 3.808 0.838 2.678 - 1TET C18 20 3.859 0.970 2.674 - 1TET C19 21 3.844 0.745 2.566 - 1TET N1 22 3.730 0.742 2.479 - 1TET C20 23 3.874 0.607 2.617 - 1TET C21 24 3.645 1.156 2.545 - 1TET C22 25 3.576 1.115 2.427 - 1TET H1 26 3.807 1.189 2.193 - 1TET H2 27 3.924 1.260 2.386 - 1TET H3 28 3.982 1.209 2.946 - 1TET H4 29 4.043 1.355 3.134 - 1TET H5 30 3.902 1.431 3.071 - 1TET H6 31 4.037 1.533 3.134 - 1TET H7 32 3.977 1.578 2.735 - 1TET H8 33 3.843 1.472 2.549 - 1TET H9 34 3.721 1.104 2.951 - 1TET H10 35 3.663 0.876 2.991 - 1TET H11 36 3.706 0.701 2.827 - 1TET H12 37 3.915 0.999 2.585 - 1TET H13 38 3.934 0.786 2.518 - 1TET H14 39 3.644 0.721 2.532 - 1TET H15 40 3.946 0.601 2.700 - 1TET H16 41 3.909 0.541 2.535 - 1TET H17 42 3.779 0.559 2.641 - 1TET H18 43 3.598 1.152 2.642 - 1TET H19 44 3.475 1.078 2.436 - 2TET C23 45 3.742 0.716 2.342 - 2TET O3 46 3.847 0.705 2.285 - 2TET C24 47 3.621 0.715 2.270 - 2TET C25 48 3.499 0.780 2.308 - 2TET C26 49 3.384 0.772 2.218 - 2TET C27 50 3.390 0.701 2.100 - 2TET C28 51 3.275 0.693 2.003 - 2TET C29 52 3.150 0.662 2.049 - 2TET C30 53 3.043 0.665 1.949 - 2TET C31 54 3.062 0.688 1.815 - 2TET O4 55 2.951 0.676 1.737 - 2TET C32 56 2.979 0.702 1.594 - 2TET C33 57 3.190 0.724 1.780 - 2TET C34 58 3.292 0.732 1.868 - 2TET C35 59 3.111 0.613 2.183 - 2TET C36 60 2.999 0.668 2.250 - 2TET C37 61 2.966 0.622 2.380 - 2TET C38 62 3.039 0.527 2.449 - 2TET C39 63 3.152 0.476 2.385 - 2TET C40 64 3.193 0.525 2.256 - 2TET C41 65 3.233 0.362 2.455 - 2TET N2 66 3.354 0.318 2.382 - 2TET C42 67 3.145 0.235 2.457 - 2TET C43 68 3.509 0.647 2.063 - 2TET C44 69 3.616 0.650 2.146 - 2TET H20 70 3.492 0.845 2.395 - 2TET H21 71 3.299 0.834 2.244 - 2TET H22 72 2.944 0.643 1.989 - 2TET H23 73 3.011 0.805 1.579 - 2TET H24 74 2.886 0.698 1.535 - 2TET H25 75 3.055 0.632 1.558 - 2TET H26 76 3.204 0.749 1.676 - 2TET H27 77 3.380 0.787 1.839 - 2TET H28 78 2.941 0.744 2.200 - 2TET H29 79 2.881 0.665 2.434 - 2TET H30 80 3.015 0.482 2.545 - 2TET H31 81 3.277 0.479 2.205 - 2TET H32 82 3.260 0.388 2.557 - 2TET H33 83 3.354 0.237 2.321 - 2TET H34 84 3.054 0.263 2.510 - 2TET H35 85 3.190 0.151 2.511 - 2TET H36 86 3.115 0.201 2.357 - 2TET H37 87 3.518 0.601 1.964 - 2TET H38 88 3.706 0.599 2.112 - 3TET C45 89 3.476 0.387 2.395 - 3TET O5 90 3.486 0.482 2.470 - 3TET C46 91 3.594 0.351 2.304 - 3TET C47 92 3.717 0.397 2.345 - 3TET C48 93 3.833 0.372 2.271 - 3TET C49 94 3.824 0.303 2.153 - 3TET C50 95 3.951 0.272 2.081 - 3TET C51 96 3.974 0.153 2.012 - 3TET C52 97 4.079 0.142 1.926 - 3TET C53 98 4.165 0.248 1.904 - 3TET O6 99 4.265 0.220 1.815 - 3TET C54 100 4.291 0.316 1.711 - 3TET C55 101 4.140 0.367 1.957 - 3TET C56 102 4.032 0.380 2.048 - 3TET C57 103 3.886 0.035 2.037 - 3TET C58 104 3.834 -0.034 1.927 - 3TET C59 105 3.756 -0.147 1.950 - 3TET C60 106 3.729 -0.190 2.076 - 3TET C61 107 3.787 -0.128 2.186 - 3TET C62 108 3.864 -0.013 2.171 - 3TET C63 109 3.764 -0.184 2.328 - 3TET N3 110 3.759 -0.081 2.432 - 3TET C64 111 3.876 -0.285 2.354 - 3TET C65 112 3.696 0.257 2.107 - 3TET C66 113 3.582 0.286 2.181 - 3TET H39 114 3.723 0.455 2.436 - 3TET H40 115 3.926 0.414 2.305 - 3TET H41 116 4.095 0.050 1.872 - 3TET H42 117 4.353 0.267 1.634 - 3TET H43 118 4.342 0.407 1.745 - 3TET H44 119 4.196 0.349 1.670 - 3TET H45 120 4.197 0.454 1.927 - 3TET H46 121 4.020 0.478 2.093 - 3TET H47 122 3.856 -0.002 1.825 - 3TET H48 123 3.704 -0.187 1.864 - 3TET H49 124 3.668 -0.279 2.092 - 3TET H50 125 3.911 0.036 2.255 - 3TET H51 126 3.675 -0.247 2.329 - 3TET H52 127 3.847 -0.049 2.472 - 3TET H53 128 3.881 -0.315 2.459 - 3TET H54 129 3.975 -0.254 2.317 - 3TET H55 130 3.851 -0.376 2.299 - 3TET H56 131 3.684 0.218 2.007 - 3TET H57 132 3.484 0.266 2.137 - 4TET C67 133 3.644 -0.033 2.488 - 4TET O7 134 3.536 -0.075 2.441 - 4TET C68 135 3.640 0.076 2.589 - 4TET C69 136 3.528 0.095 2.670 - 4TET C70 137 3.523 0.195 2.764 - 4TET C71 138 3.627 0.283 2.783 - 4TET C72 139 3.614 0.394 2.884 - 4TET C73 140 3.714 0.433 2.974 - 4TET C74 141 3.681 0.534 3.069 - 4TET C75 142 3.560 0.602 3.072 - 4TET O8 143 3.545 0.690 3.172 - 4TET C76 144 3.411 0.727 3.211 - 4TET C77 145 3.462 0.562 2.983 - 4TET C78 146 3.491 0.461 2.890 - 4TET C79 147 3.852 0.381 2.976 - 4TET C80 148 3.958 0.473 2.980 - 4TET C81 149 4.091 0.427 2.983 - 4TET C82 150 4.115 0.291 2.968 - 4TET C83 151 4.013 0.198 2.945 - 4TET C84 152 3.877 0.242 2.956 - 4TET C85 153 4.044 0.050 2.919 - 4TET N4 154 3.994 0.009 2.790 - 4TET C86 155 3.987 -0.040 3.023 - 4TET C87 156 3.739 0.273 2.694 - 4TET C88 157 3.747 0.165 2.609 - 4TET H58 158 3.444 0.027 2.659 - 4TET H59 159 3.435 0.213 2.825 - 4TET H60 160 3.758 0.576 3.134 - 4TET H61 161 3.354 0.648 3.261 - 4TET H62 162 3.351 0.767 3.128 - 4TET H63 163 3.409 0.807 3.284 - 4TET H64 164 3.364 0.606 2.970 - 4TET H65 165 3.408 0.442 2.822 - 4TET H66 166 3.938 0.579 2.991 - 4TET H67 167 4.171 0.499 3.001 - 4TET H68 168 4.217 0.254 2.978 - 4TET H69 169 3.798 0.170 2.937 - 4TET H70 170 4.153 0.038 2.930 - 4TET H71 171 3.915 -0.055 2.787 - 4TET H72 172 4.045 -0.022 3.114 - 4TET H73 173 4.000 -0.142 2.989 - 4TET H74 174 3.881 -0.019 3.043 - 4TET H75 175 3.816 0.348 2.704 - 4TET H76 176 3.834 0.151 2.545 - 5CAP C89 177 3.547 1.051 1.941 - 5CAP O9 178 3.624 1.063 2.062 - 5CAP H77 179 3.534 0.945 1.915 - 5CAP H78 180 3.607 1.103 1.864 - 5CAP H79 181 3.449 1.099 1.941 - 6CAP C90 182 4.316 0.296 2.642 - 6CAP C91 183 4.236 0.183 2.575 - 6CAP C92 184 4.330 0.073 2.520 - 6CAP C93 185 4.147 0.248 2.464 - 6CAP O10 186 4.163 0.122 2.684 - 6CAP C94 187 4.063 0.040 2.675 - 6CAP O11 188 4.018 -0.016 2.575 - 6CAP H80 189 4.385 0.335 2.568 - 6CAP H81 190 4.372 0.242 2.719 - 6CAP H82 191 4.250 0.372 2.685 - 6CAP H83 192 4.385 0.039 2.608 - 6CAP H84 193 4.403 0.099 2.442 - 6CAP H85 194 4.265 -0.007 2.483 - 6CAP H86 195 4.078 0.171 2.428 - 6CAP H87 196 4.086 0.331 2.497 - 6CAP H88 197 4.205 0.280 2.377 - 4.34447 4.34447 4.34447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100000.0 - 197 - 1TET C1 1 3.863 1.731 2.385 - 1TET O1 2 3.930 1.684 2.293 - 1TET C2 3 3.780 1.635 2.461 - 1TET C3 4 3.767 1.509 2.415 - 1TET C4 5 3.687 1.415 2.479 - 1TET C5 6 3.614 1.454 2.595 - 1TET C6 7 3.530 1.363 2.675 - 1TET C7 8 3.574 1.234 2.718 - 1TET C8 9 3.477 1.151 2.774 - 1TET C9 10 3.345 1.187 2.797 - 1TET O2 11 3.265 1.104 2.869 - 1TET C10 12 3.131 1.154 2.902 - 1TET C11 13 3.316 1.324 2.770 - 1TET C12 14 3.400 1.403 2.700 - 1TET C13 15 3.703 1.172 2.687 - 1TET C14 16 3.820 1.244 2.699 - 1TET C15 17 3.944 1.199 2.669 - 1TET C16 18 3.956 1.064 2.618 - 1TET C17 19 3.845 0.982 2.606 - 1TET C18 20 3.716 1.036 2.641 - 1TET C19 21 3.857 0.840 2.558 - 1TET N1 22 3.760 0.813 2.450 - 1TET C20 23 3.836 0.738 2.675 - 1TET C21 24 3.627 1.584 2.647 - 1TET C22 25 3.712 1.676 2.581 - 1TET H1 26 3.830 1.471 2.336 - 1TET H2 27 3.676 1.315 2.435 - 1TET H3 28 3.508 1.054 2.815 - 1TET H4 29 3.075 1.070 2.945 - 1TET H5 30 3.076 1.185 2.813 - 1TET H6 31 3.136 1.238 2.969 - 1TET H7 32 3.217 1.361 2.792 - 1TET H8 33 3.367 1.502 2.669 - 1TET H9 34 3.824 1.345 2.738 - 1TET H10 35 4.036 1.255 2.676 - 1TET H11 36 4.054 1.033 2.585 - 1TET H12 37 3.627 0.976 2.630 - 1TET H13 38 3.957 0.827 2.515 - 1TET H14 39 3.668 0.782 2.478 - 1TET H15 40 3.833 0.633 2.644 - 1TET H16 41 3.742 0.762 2.726 - 1TET H17 42 3.925 0.753 2.738 - 1TET H18 43 3.584 1.607 2.744 - 1TET H19 44 3.712 1.779 2.615 - 2TET C23 45 3.784 0.798 2.315 - 2TET O3 46 3.894 0.818 2.272 - 2TET C24 47 3.676 0.773 2.215 - 2TET C25 48 3.698 0.700 2.095 - 2TET C26 49 3.595 0.669 2.005 - 2TET C27 50 3.465 0.710 2.029 - 2TET C28 51 3.358 0.690 1.931 - 2TET C29 52 3.222 0.650 1.969 - 2TET C30 53 3.130 0.638 1.868 - 2TET C31 54 3.165 0.670 1.730 - 2TET O4 55 3.081 0.658 1.620 - 2TET C32 56 2.961 0.569 1.632 - 2TET C33 57 3.295 0.708 1.704 - 2TET C34 58 3.393 0.721 1.804 - 2TET C35 59 3.177 0.626 2.110 - 2TET C36 60 3.056 0.682 2.152 - 2TET C37 61 3.017 0.673 2.289 - 2TET C38 62 3.097 0.603 2.376 - 2TET C39 63 3.213 0.536 2.341 - 2TET C40 64 3.252 0.552 2.205 - 2TET C41 65 3.292 0.453 2.437 - 2TET N2 66 3.421 0.403 2.387 - 2TET C42 67 3.206 0.325 2.468 - 2TET C43 68 3.445 0.802 2.135 - 2TET C44 69 3.548 0.827 2.229 - 2TET H20 70 3.795 0.656 2.075 - 2TET H21 71 3.605 0.597 1.924 - 2TET H22 72 3.032 0.600 1.897 - 2TET H23 73 2.993 0.474 1.678 - 2TET H24 74 2.908 0.556 1.538 - 2TET H25 75 2.888 0.617 1.698 - 2TET H26 76 3.327 0.735 1.604 - 2TET H27 77 3.493 0.748 1.773 - 2TET H28 78 2.991 0.735 2.083 - 2TET H29 79 2.929 0.719 2.332 - 2TET H30 80 3.070 0.605 2.481 - 2TET H31 81 3.341 0.505 2.164 - 2TET H32 82 3.310 0.509 2.529 - 2TET H33 83 3.422 0.312 2.340 - 2TET H34 84 3.250 0.242 2.523 - 2TET H35 85 3.171 0.286 2.372 - 2TET H36 86 3.122 0.362 2.527 - 2TET H37 87 3.350 0.853 2.141 - 2TET H38 88 3.536 0.893 2.314 - 3TET C45 89 3.540 0.478 2.402 - 3TET O5 90 3.544 0.571 2.480 - 3TET C46 91 3.658 0.454 2.316 - 3TET C47 92 3.789 0.471 2.357 - 3TET C48 93 3.895 0.436 2.271 - 3TET C49 94 3.879 0.371 2.148 - 3TET C50 95 3.995 0.320 2.064 - 3TET C51 96 3.998 0.199 1.993 - 3TET C52 97 4.108 0.175 1.901 - 3TET C53 98 4.210 0.270 1.887 - 3TET O6 99 4.310 0.229 1.799 - 3TET C54 100 4.441 0.280 1.822 - 3TET C55 101 4.205 0.383 1.966 - 3TET C56 102 4.100 0.407 2.054 - 3TET C57 103 3.887 0.100 1.993 - 3TET C58 104 3.826 0.055 1.875 - 3TET C59 105 3.713 -0.027 1.879 - 3TET C60 106 3.674 -0.086 1.996 - 3TET C61 107 3.739 -0.051 2.121 - 3TET C62 108 3.840 0.050 2.116 - 3TET C63 109 3.696 -0.120 2.243 - 3TET N3 110 3.724 -0.042 2.364 - 3TET C64 111 3.783 -0.244 2.260 - 3TET C65 112 3.741 0.354 2.106 - 3TET C66 113 3.636 0.393 2.187 - 3TET H39 114 3.813 0.507 2.457 - 3TET H40 115 3.999 0.452 2.298 - 3TET H41 116 4.103 0.089 1.837 - 3TET H42 117 4.449 0.389 1.814 - 3TET H43 118 4.506 0.234 1.748 - 3TET H44 119 4.477 0.258 1.923 - 3TET H45 120 4.282 0.459 1.956 - 3TET H46 121 4.092 0.503 2.102 - 3TET H47 122 3.853 0.098 1.779 - 3TET H48 123 3.667 -0.052 1.784 - 3TET H49 124 3.594 -0.159 1.995 - 3TET H50 125 3.896 0.075 2.206 - 3TET H51 126 3.593 -0.154 2.237 - 3TET H52 127 3.793 -0.079 2.430 - 3TET H53 128 3.771 -0.300 2.352 - 3TET H54 129 3.887 -0.207 2.262 - 3TET H55 130 3.771 -0.314 2.177 - 3TET H56 131 3.714 0.303 2.014 - 3TET H57 132 3.536 0.376 2.147 - 4TET C67 133 3.644 0.053 2.420 - 4TET O7 134 3.537 0.074 2.364 - 4TET C68 135 3.682 0.137 2.534 - 4TET C69 136 3.595 0.219 2.606 - 4TET C70 137 3.642 0.276 2.725 - 4TET C71 138 3.776 0.268 2.769 - 4TET C72 139 3.815 0.333 2.894 - 4TET C73 140 3.874 0.270 3.004 - 4TET C74 141 3.887 0.344 3.126 - 4TET C75 142 3.858 0.476 3.133 - 4TET O8 143 3.879 0.542 3.255 - 4TET C76 144 3.890 0.684 3.262 - 4TET C77 145 3.805 0.545 3.016 - 4TET C78 146 3.780 0.470 2.900 - 4TET C79 147 3.924 0.134 3.006 - 4TET C80 148 4.056 0.115 3.041 - 4TET C81 149 4.108 -0.012 3.037 - 4TET C82 150 4.025 -0.123 3.002 - 4TET C83 151 3.889 -0.102 2.971 - 4TET C84 152 3.840 0.032 2.964 - 4TET C85 153 3.814 -0.225 2.925 - 4TET N4 154 3.791 -0.213 2.780 - 4TET C86 155 3.682 -0.234 2.999 - 4TET C87 156 3.862 0.194 2.688 - 4TET C88 157 3.820 0.132 2.570 - 4TET H58 158 3.488 0.227 2.589 - 4TET H59 159 3.581 0.342 2.786 - 4TET H60 160 3.924 0.289 3.211 - 4TET H61 161 3.896 0.703 3.370 - 4TET H62 162 3.804 0.729 3.213 - 4TET H63 163 3.979 0.715 3.207 - 4TET H64 164 3.783 0.650 3.012 - 4TET H65 165 3.732 0.523 2.818 - 4TET H66 166 4.111 0.199 3.081 - 4TET H67 167 4.213 -0.026 3.057 - 4TET H68 168 4.069 -0.223 3.004 - 4TET H69 169 3.741 0.048 2.925 - 4TET H70 170 3.870 -0.315 2.956 - 4TET H71 171 3.730 -0.134 2.759 - 4TET H72 172 3.615 -0.154 2.968 - 4TET H73 173 3.701 -0.224 3.107 - 4TET H74 174 3.630 -0.330 2.988 - 4TET H75 175 3.965 0.166 2.708 - 4TET H76 176 3.900 0.077 2.522 - 5CAP C89 177 3.976 1.936 2.410 - 5CAP O9 178 3.862 1.858 2.432 - 5CAP H77 179 4.058 1.886 2.463 - 5CAP H78 180 3.969 2.038 2.450 - 5CAP H79 181 4.010 1.946 2.306 - 6CAP C90 182 4.073 -0.367 2.490 - 6CAP C91 183 4.115 -0.307 2.630 - 6CAP C92 184 4.191 -0.174 2.595 - 6CAP C93 185 4.206 -0.413 2.694 - 6CAP O10 186 4.010 -0.286 2.727 - 6CAP C94 187 3.889 -0.230 2.690 - 6CAP O11 188 3.862 -0.179 2.586 - 6CAP H80 189 4.003 -0.449 2.498 - 6CAP H81 190 4.162 -0.407 2.441 - 6CAP H82 191 4.024 -0.299 2.420 - 6CAP H83 192 4.269 -0.192 2.522 - 6CAP H84 193 4.225 -0.138 2.692 - 6CAP H85 194 4.128 -0.093 2.556 - 6CAP H86 195 4.160 -0.511 2.700 - 6CAP H87 196 4.300 -0.410 2.636 - 6CAP H88 197 4.234 -0.385 2.796 - 4.34425 4.34425 4.34425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104000.0 - 197 - 1TET C1 1 3.518 1.105 2.066 - 1TET O1 2 3.398 1.085 2.041 - 1TET C2 3 3.557 1.164 2.201 - 1TET C3 4 3.459 1.195 2.299 - 1TET C4 5 3.494 1.247 2.422 - 1TET C5 6 3.627 1.267 2.454 - 1TET C6 7 3.667 1.338 2.578 - 1TET C7 8 3.782 1.302 2.650 - 1TET C8 9 3.823 1.385 2.760 - 1TET C9 10 3.743 1.498 2.800 - 1TET O2 11 3.793 1.576 2.901 - 1TET C10 12 3.717 1.692 2.942 - 1TET C11 13 3.623 1.525 2.727 - 1TET C12 14 3.588 1.444 2.622 - 1TET C13 15 3.863 1.177 2.624 - 1TET C14 16 4.003 1.185 2.601 - 1TET C15 17 4.067 1.074 2.553 - 1TET C16 18 3.999 0.959 2.534 - 1TET C17 19 3.868 0.945 2.579 - 1TET C18 20 3.799 1.054 2.617 - 1TET C19 21 3.795 0.810 2.560 - 1TET N1 22 3.675 0.821 2.471 - 1TET C20 23 3.779 0.742 2.697 - 1TET C21 24 3.722 1.236 2.352 - 1TET C22 25 3.688 1.188 2.225 - 1TET H1 26 3.355 1.185 2.269 - 1TET H2 27 3.415 1.275 2.491 - 1TET H3 28 3.914 1.365 2.814 - 1TET H4 29 3.697 1.763 2.862 - 1TET H5 30 3.783 1.740 3.014 - 1TET H6 31 3.622 1.654 2.981 - 1TET H7 32 3.552 1.602 2.758 - 1TET H8 33 3.490 1.458 2.577 - 1TET H9 34 4.055 1.279 2.622 - 1TET H10 35 4.168 1.063 2.514 - 1TET H11 36 4.041 0.868 2.489 - 1TET H12 37 3.691 1.051 2.633 - 1TET H13 38 3.856 0.731 2.515 - 1TET H14 39 3.597 0.768 2.510 - 1TET H15 40 3.747 0.637 2.697 - 1TET H16 41 3.705 0.800 2.754 - 1TET H17 42 3.871 0.745 2.757 - 1TET H18 43 3.828 1.253 2.365 - 1TET H19 44 3.768 1.171 2.154 - 2TET C23 45 3.691 0.801 2.333 - 2TET O3 46 3.802 0.814 2.288 - 2TET C24 47 3.562 0.774 2.250 - 2TET C25 48 3.437 0.804 2.302 - 2TET C26 49 3.325 0.785 2.233 - 2TET C27 50 3.330 0.737 2.102 - 2TET C28 51 3.204 0.722 2.038 - 2TET C29 52 3.087 0.657 2.094 - 2TET C30 53 2.976 0.649 2.007 - 2TET C31 54 2.972 0.712 1.880 - 2TET O4 55 2.854 0.695 1.806 - 2TET C32 56 2.853 0.719 1.664 - 2TET C33 57 3.087 0.776 1.834 - 2TET C34 58 3.199 0.777 1.908 - 2TET C35 59 3.076 0.595 2.231 - 2TET C36 60 2.972 0.626 2.319 - 2TET C37 61 2.960 0.566 2.448 - 2TET C38 62 3.056 0.472 2.479 - 2TET C39 63 3.165 0.442 2.393 - 2TET C40 64 3.167 0.505 2.271 - 2TET C41 65 3.273 0.352 2.446 - 2TET N2 66 3.398 0.352 2.370 - 2TET C42 67 3.226 0.207 2.458 - 2TET C43 68 3.454 0.712 2.043 - 2TET C44 69 3.571 0.733 2.118 - 2TET H20 70 3.425 0.842 2.403 - 2TET H21 71 3.233 0.811 2.282 - 2TET H22 72 2.893 0.585 2.034 - 2TET H23 73 2.750 0.709 1.627 - 2TET H24 74 2.928 0.660 1.611 - 2TET H25 75 2.874 0.824 1.646 - 2TET H26 76 3.088 0.820 1.734 - 2TET H27 77 3.285 0.820 1.859 - 2TET H28 78 2.900 0.702 2.292 - 2TET H29 79 2.871 0.590 2.505 - 2TET H30 80 3.048 0.416 2.573 - 2TET H31 81 3.251 0.480 2.207 - 2TET H32 82 3.297 0.387 2.547 - 2TET H33 83 3.414 0.281 2.299 - 2TET H34 84 3.144 0.196 2.529 - 2TET H35 85 3.312 0.154 2.501 - 2TET H36 86 3.203 0.157 2.363 - 2TET H37 87 3.465 0.667 1.945 - 2TET H38 88 3.672 0.717 2.080 - 3TET C45 89 3.509 0.418 2.413 - 3TET O5 90 3.494 0.500 2.505 - 3TET C46 91 3.636 0.417 2.335 - 3TET C47 92 3.757 0.471 2.384 - 3TET C48 93 3.877 0.456 2.311 - 3TET C49 94 3.875 0.393 2.194 - 3TET C50 95 4.005 0.384 2.116 - 3TET C51 96 4.043 0.269 2.039 - 3TET C52 97 4.156 0.276 1.953 - 3TET C53 98 4.235 0.386 1.945 - 3TET O6 99 4.348 0.362 1.875 - 3TET C54 100 4.423 0.474 1.824 - 3TET C55 101 4.200 0.502 2.018 - 3TET C56 102 4.080 0.498 2.101 - 3TET C57 103 3.978 0.142 2.041 - 3TET C58 104 3.946 0.078 1.919 - 3TET C59 105 3.870 -0.040 1.908 - 3TET C60 106 3.840 -0.095 2.034 - 3TET C61 107 3.881 -0.049 2.156 - 3TET C62 108 3.948 0.076 2.157 - 3TET C63 109 3.851 -0.126 2.280 - 3TET N3 110 3.838 -0.048 2.402 - 3TET C64 111 3.964 -0.221 2.297 - 3TET C65 112 3.759 0.334 2.144 - 3TET C66 113 3.636 0.352 2.211 - 3TET H39 114 3.756 0.518 2.483 - 3TET H40 115 3.966 0.510 2.345 - 3TET H41 116 4.191 0.190 1.896 - 3TET H42 117 4.497 0.435 1.754 - 3TET H43 118 4.474 0.523 1.908 - 3TET H44 119 4.350 0.545 1.782 - 3TET H45 120 4.254 0.596 2.016 - 3TET H46 121 4.049 0.592 2.145 - 3TET H47 122 3.965 0.141 1.833 - 3TET H48 123 3.832 -0.080 1.815 - 3TET H49 124 3.772 -0.180 2.040 - 3TET H50 125 3.986 0.118 2.249 - 3TET H51 126 3.757 -0.178 2.269 - 3TET H52 127 3.907 -0.056 2.475 - 3TET H53 128 3.971 -0.284 2.208 - 3TET H54 129 3.942 -0.282 2.385 - 3TET H55 130 4.062 -0.178 2.323 - 3TET H56 131 3.761 0.286 2.047 - 3TET H57 132 3.554 0.299 2.163 - 4TET C67 133 3.718 0.013 2.441 - 4TET O7 134 3.610 -0.013 2.384 - 4TET C68 135 3.720 0.109 2.553 - 4TET C69 136 3.603 0.140 2.615 - 4TET C70 137 3.592 0.225 2.722 - 4TET C71 138 3.703 0.302 2.760 - 4TET C72 139 3.684 0.397 2.867 - 4TET C73 140 3.771 0.415 2.982 - 4TET C74 141 3.739 0.517 3.080 - 4TET C75 142 3.631 0.608 3.059 - 4TET O8 143 3.594 0.712 3.141 - 4TET C76 144 3.687 0.766 3.227 - 4TET C77 145 3.550 0.583 2.944 - 4TET C78 146 3.572 0.484 2.849 - 4TET C79 147 3.892 0.333 3.002 - 4TET C80 148 4.010 0.400 3.038 - 4TET C81 149 4.125 0.325 3.055 - 4TET C82 150 4.122 0.187 3.039 - 4TET C83 151 4.002 0.123 2.998 - 4TET C84 152 3.885 0.197 2.988 - 4TET C85 153 3.999 -0.031 2.972 - 4TET N4 154 3.953 -0.052 2.831 - 4TET C86 155 3.907 -0.108 3.064 - 4TET C87 156 3.823 0.270 2.700 - 4TET C88 157 3.835 0.181 2.596 - 4TET H58 158 3.511 0.087 2.593 - 4TET H59 159 3.497 0.249 2.764 - 4TET H60 160 3.789 0.531 3.174 - 4TET H61 161 3.790 0.771 3.189 - 4TET H62 162 3.696 0.716 3.324 - 4TET H63 163 3.657 0.869 3.248 - 4TET H64 164 3.463 0.647 2.927 - 4TET H65 165 3.511 0.475 2.760 - 4TET H66 166 4.009 0.508 3.045 - 4TET H67 167 4.216 0.375 3.088 - 4TET H68 168 4.208 0.128 3.069 - 4TET H69 169 3.788 0.152 2.974 - 4TET H70 170 4.102 -0.069 2.975 - 4TET H71 171 3.924 0.037 2.789 - 4TET H72 172 3.949 -0.111 3.164 - 4TET H73 173 3.893 -0.214 3.042 - 4TET H74 174 3.812 -0.054 3.066 - 4TET H75 175 3.915 0.320 2.732 - 4TET H76 176 3.935 0.175 2.554 - 5CAP C89 177 3.582 1.019 1.855 - 5CAP O9 178 3.618 1.089 1.976 - 5CAP H77 179 3.484 1.052 1.816 - 5CAP H78 180 3.575 0.911 1.865 - 5CAP H79 181 3.657 1.034 1.777 - 6CAP C90 182 4.047 -0.416 2.649 - 6CAP C91 183 4.153 -0.339 2.727 - 6CAP C92 184 4.256 -0.280 2.625 - 6CAP C93 185 4.234 -0.441 2.816 - 6CAP O10 186 4.096 -0.238 2.807 - 6CAP C94 187 4.023 -0.135 2.748 - 6CAP O11 188 4.009 -0.117 2.626 - 6CAP H80 189 4.009 -0.360 2.563 - 6CAP H81 190 3.961 -0.429 2.716 - 6CAP H82 191 4.081 -0.515 2.619 - 6CAP H83 192 4.302 -0.188 2.662 - 6CAP H84 193 4.206 -0.255 2.531 - 6CAP H85 194 4.332 -0.352 2.596 - 6CAP H86 195 4.168 -0.476 2.896 - 6CAP H87 196 4.273 -0.518 2.749 - 6CAP H88 197 4.319 -0.388 2.861 - 4.32654 4.32654 4.32654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108000.0 - 197 - 1TET C1 1 3.712 0.901 2.014 - 1TET O1 2 3.612 0.897 1.942 - 1TET C2 3 3.711 1.007 2.118 - 1TET C3 4 3.590 1.056 2.167 - 1TET C4 5 3.583 1.147 2.270 - 1TET C5 6 3.702 1.195 2.327 - 1TET C6 7 3.693 1.301 2.432 - 1TET C7 8 3.758 1.291 2.558 - 1TET C8 9 3.738 1.397 2.652 - 1TET C9 10 3.658 1.510 2.625 - 1TET O2 11 3.647 1.619 2.712 - 1TET C10 12 3.751 1.637 2.808 - 1TET C11 13 3.598 1.515 2.499 - 1TET C12 14 3.615 1.415 2.406 - 1TET C13 15 3.833 1.176 2.611 - 1TET C14 16 3.962 1.195 2.665 - 1TET C15 17 4.030 1.081 2.708 - 1TET C16 18 3.975 0.955 2.701 - 1TET C17 19 3.847 0.933 2.647 - 1TET C18 20 3.779 1.049 2.603 - 1TET C19 21 3.788 0.794 2.634 - 1TET N1 22 3.673 0.783 2.539 - 1TET C20 23 3.747 0.733 2.767 - 1TET C21 24 3.825 1.145 2.285 - 1TET C22 25 3.825 1.055 2.177 - 1TET H1 26 3.503 0.998 2.139 - 1TET H2 27 3.487 1.171 2.314 - 1TET H3 28 3.791 1.399 2.747 - 1TET H4 29 3.738 1.736 2.854 - 1TET H5 30 3.849 1.624 2.762 - 1TET H6 31 3.733 1.565 2.888 - 1TET H7 32 3.541 1.605 2.475 - 1TET H8 33 3.552 1.426 2.318 - 1TET H9 34 4.010 1.292 2.672 - 1TET H10 35 4.127 1.099 2.754 - 1TET H11 36 4.030 0.871 2.743 - 1TET H12 37 3.681 1.038 2.556 - 1TET H13 38 3.871 0.733 2.597 - 1TET H14 39 3.581 0.781 2.584 - 1TET H15 40 3.829 0.736 2.839 - 1TET H16 41 3.715 0.629 2.751 - 1TET H17 42 3.665 0.790 2.812 - 1TET H18 43 3.914 1.195 2.323 - 1TET H19 44 3.914 1.020 2.126 - 2TET C23 45 3.684 0.767 2.398 - 2TET O3 46 3.800 0.755 2.347 - 2TET C24 47 3.563 0.766 2.316 - 2TET C25 48 3.436 0.824 2.357 - 2TET C26 49 3.324 0.818 2.277 - 2TET C27 50 3.329 0.746 2.157 - 2TET C28 51 3.218 0.735 2.061 - 2TET C29 52 3.104 0.668 2.092 - 2TET C30 53 2.995 0.675 1.998 - 2TET C31 54 3.016 0.726 1.870 - 2TET O4 55 2.919 0.704 1.775 - 2TET C32 56 2.865 0.822 1.713 - 2TET C33 57 3.139 0.782 1.839 - 2TET C34 58 3.242 0.783 1.935 - 2TET C35 59 3.081 0.597 2.220 - 2TET C36 60 2.977 0.633 2.307 - 2TET C37 61 2.959 0.565 2.426 - 2TET C38 62 3.041 0.456 2.458 - 2TET C39 63 3.144 0.416 2.375 - 2TET C40 64 3.160 0.489 2.255 - 2TET C41 65 3.238 0.300 2.410 - 2TET N2 66 3.364 0.321 2.346 - 2TET C42 67 3.181 0.171 2.352 - 2TET C43 68 3.447 0.689 2.120 - 2TET C44 69 3.564 0.694 2.193 - 2TET H20 70 3.426 0.870 2.456 - 2TET H21 71 3.233 0.860 2.318 - 2TET H22 72 2.902 0.626 2.023 - 2TET H23 73 2.801 0.876 1.784 - 2TET H24 74 2.790 0.793 1.638 - 2TET H25 75 2.938 0.887 1.668 - 2TET H26 76 3.158 0.827 1.743 - 2TET H27 77 3.336 0.833 1.912 - 2TET H28 78 2.920 0.721 2.281 - 2TET H29 79 2.881 0.597 2.495 - 2TET H30 80 3.021 0.401 2.550 - 2TET H31 81 3.239 0.462 2.185 - 2TET H32 82 3.243 0.283 2.518 - 2TET H33 83 3.373 0.293 2.248 - 2TET H34 84 3.254 0.089 2.350 - 2TET H35 85 3.154 0.182 2.247 - 2TET H36 86 3.093 0.139 2.407 - 2TET H37 87 3.455 0.625 2.033 - 2TET H38 88 3.656 0.644 2.163 - 3TET C45 89 3.472 0.387 2.402 - 3TET O5 90 3.460 0.454 2.501 - 3TET C46 91 3.601 0.379 2.333 - 3TET C47 92 3.714 0.421 2.404 - 3TET C48 93 3.834 0.433 2.337 - 3TET C49 94 3.842 0.394 2.201 - 3TET C50 95 3.965 0.419 2.124 - 3TET C51 96 4.034 0.314 2.059 - 3TET C52 97 4.148 0.343 1.984 - 3TET C53 98 4.190 0.478 1.958 - 3TET O6 99 4.291 0.496 1.871 - 3TET C54 100 4.319 0.635 1.847 - 3TET C55 101 4.132 0.579 2.040 - 3TET C56 102 4.019 0.549 2.120 - 3TET C57 103 3.975 0.177 2.057 - 3TET C58 104 3.945 0.118 1.937 - 3TET C59 105 3.907 -0.012 1.929 - 3TET C60 106 3.897 -0.089 2.044 - 3TET C61 107 3.916 -0.033 2.170 - 3TET C62 108 3.951 0.106 2.174 - 3TET C63 109 3.890 -0.122 2.295 - 3TET N3 110 3.856 -0.035 2.406 - 3TET C64 111 4.011 -0.210 2.326 - 3TET C65 112 3.731 0.344 2.130 - 3TET C66 113 3.610 0.339 2.196 - 3TET H39 114 3.707 0.454 2.507 - 3TET H40 115 3.922 0.469 2.389 - 3TET H41 116 4.190 0.253 1.940 - 3TET H42 117 4.375 0.669 1.935 - 3TET H43 118 4.228 0.692 1.833 - 3TET H44 119 4.389 0.645 1.764 - 3TET H45 120 4.165 0.682 2.036 - 3TET H46 121 3.976 0.629 2.178 - 3TET H47 122 3.954 0.172 1.843 - 3TET H48 123 3.882 -0.056 1.834 - 3TET H49 124 3.885 -0.194 2.017 - 3TET H50 125 3.967 0.152 2.272 - 3TET H51 126 3.806 -0.189 2.274 - 3TET H52 127 3.933 0.005 2.458 - 3TET H53 128 3.996 -0.267 2.417 - 3TET H54 129 4.100 -0.147 2.337 - 3TET H55 130 4.030 -0.263 2.231 - 3TET H56 131 3.750 0.325 2.024 - 3TET H57 132 3.519 0.311 2.144 - 4TET C67 133 3.726 -0.012 2.453 - 4TET O7 134 3.627 -0.061 2.402 - 4TET C68 135 3.707 0.075 2.567 - 4TET C69 136 3.581 0.085 2.636 - 4TET C70 137 3.570 0.183 2.734 - 4TET C71 138 3.661 0.274 2.770 - 4TET C72 139 3.628 0.377 2.867 - 4TET C73 140 3.711 0.409 2.977 - 4TET C74 141 3.673 0.512 3.064 - 4TET C75 142 3.550 0.581 3.048 - 4TET O8 143 3.521 0.680 3.145 - 4TET C76 144 3.390 0.742 3.138 - 4TET C77 145 3.471 0.554 2.938 - 4TET C78 146 3.508 0.450 2.851 - 4TET C79 147 3.832 0.336 3.003 - 4TET C80 148 3.956 0.397 3.047 - 4TET C81 149 4.067 0.316 3.076 - 4TET C82 150 4.060 0.179 3.064 - 4TET C83 151 3.942 0.119 3.018 - 4TET C84 152 3.830 0.198 2.992 - 4TET C85 153 3.944 -0.034 2.997 - 4TET N4 154 3.936 -0.061 2.855 - 4TET C86 155 3.818 -0.096 3.058 - 4TET C87 156 3.782 0.268 2.695 - 4TET C88 157 3.805 0.168 2.602 - 4TET H58 158 3.496 0.021 2.613 - 4TET H59 159 3.481 0.178 2.798 - 4TET H60 160 3.738 0.519 3.150 - 4TET H61 161 3.314 0.664 3.134 - 4TET H62 162 3.377 0.808 3.051 - 4TET H63 163 3.373 0.799 3.228 - 4TET H64 164 3.374 0.593 2.910 - 4TET H65 165 3.445 0.423 2.767 - 4TET H66 166 3.957 0.504 3.059 - 4TET H67 167 4.151 0.372 3.117 - 4TET H68 168 4.140 0.107 3.083 - 4TET H69 169 3.737 0.144 2.979 - 4TET H70 170 4.030 -0.080 3.046 - 4TET H71 171 3.879 0.010 2.809 - 4TET H72 172 3.807 -0.081 3.166 - 4TET H73 173 3.817 -0.203 3.037 - 4TET H74 174 3.732 -0.055 3.006 - 4TET H75 175 3.862 0.341 2.710 - 4TET H76 176 3.900 0.172 2.550 - 5CAP C89 177 3.827 0.736 1.900 - 5CAP O9 178 3.828 0.843 1.994 - 5CAP H77 179 3.928 0.695 1.913 - 5CAP H78 180 3.811 0.763 1.796 - 5CAP H79 181 3.746 0.667 1.926 - 6CAP C90 182 4.265 -0.278 2.666 - 6CAP C91 183 4.278 -0.180 2.781 - 6CAP C92 184 4.346 -0.054 2.744 - 6CAP C93 185 4.366 -0.257 2.887 - 6CAP O10 186 4.152 -0.156 2.849 - 6CAP C94 187 4.046 -0.099 2.781 - 6CAP O11 188 4.040 -0.081 2.659 - 6CAP H80 189 4.234 -0.229 2.574 - 6CAP H81 190 4.195 -0.359 2.687 - 6CAP H82 191 4.366 -0.318 2.651 - 6CAP H83 192 4.284 0.007 2.678 - 6CAP H84 193 4.435 -0.072 2.683 - 6CAP H85 194 4.379 -0.002 2.834 - 6CAP H86 195 4.469 -0.271 2.852 - 6CAP H87 196 4.367 -0.206 2.984 - 6CAP H88 197 4.327 -0.359 2.901 - 4.32352 4.32352 4.32352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110000.0 - 197 - 1TET C1 1 4.252 0.967 2.749 - 1TET O1 2 4.373 0.946 2.727 - 1TET C2 3 4.195 1.079 2.673 - 1TET C3 4 4.257 1.142 2.568 - 1TET C4 5 4.200 1.248 2.505 - 1TET C5 6 4.072 1.292 2.535 - 1TET C6 7 3.998 1.391 2.455 - 1TET C7 8 3.852 1.383 2.426 - 1TET C8 9 3.789 1.488 2.356 - 1TET C9 10 3.865 1.584 2.294 - 1TET O2 11 3.812 1.688 2.225 - 1TET C10 12 3.673 1.723 2.244 - 1TET C11 13 4.005 1.578 2.304 - 1TET C12 14 4.068 1.486 2.383 - 1TET C13 15 3.763 1.276 2.469 - 1TET C14 16 3.639 1.302 2.530 - 1TET C15 17 3.559 1.195 2.568 - 1TET C16 18 3.600 1.063 2.532 - 1TET C17 19 3.723 1.037 2.475 - 1TET C18 20 3.802 1.144 2.436 - 1TET C19 21 3.768 0.895 2.450 - 1TET N1 22 3.658 0.830 2.382 - 1TET C20 23 3.788 0.816 2.579 - 1TET C21 24 4.009 1.235 2.654 - 1TET C22 25 4.077 1.132 2.724 - 1TET H1 26 4.360 1.108 2.552 - 1TET H2 27 4.246 1.290 2.417 - 1TET H3 28 3.680 1.487 2.350 - 1TET H4 29 3.641 1.806 2.180 - 1TET H5 30 3.667 1.747 2.351 - 1TET H6 31 3.605 1.638 2.231 - 1TET H7 32 4.068 1.647 2.249 - 1TET H8 33 4.176 1.497 2.391 - 1TET H9 34 3.611 1.404 2.553 - 1TET H10 35 3.467 1.211 2.622 - 1TET H11 36 3.528 0.986 2.560 - 1TET H12 37 3.901 1.125 2.394 - 1TET H13 38 3.860 0.897 2.392 - 1TET H14 39 3.575 0.810 2.438 - 1TET H15 40 3.704 0.831 2.648 - 1TET H16 41 3.876 0.846 2.635 - 1TET H17 42 3.791 0.708 2.560 - 1TET H18 43 3.910 1.268 2.687 - 1TET H19 44 4.038 1.088 2.816 - 2TET C23 45 3.662 0.782 2.253 - 2TET O3 46 3.754 0.818 2.183 - 2TET C24 47 3.535 0.723 2.197 - 2TET C25 48 3.540 0.650 2.075 - 2TET C26 49 3.429 0.592 2.010 - 2TET C27 50 3.304 0.613 2.078 - 2TET C28 51 3.179 0.556 2.021 - 2TET C29 52 3.069 0.505 2.095 - 2TET C30 53 2.949 0.475 2.023 - 2TET C31 54 2.940 0.491 1.883 - 2TET O4 55 2.815 0.468 1.829 - 2TET C32 56 2.808 0.455 1.685 - 2TET C33 57 3.055 0.528 1.812 - 2TET C34 58 3.176 0.561 1.882 - 2TET C35 59 3.069 0.484 2.243 - 2TET C36 60 2.962 0.529 2.319 - 2TET C37 61 2.969 0.508 2.459 - 2TET C38 62 3.070 0.427 2.519 - 2TET C39 63 3.173 0.374 2.442 - 2TET C40 64 3.166 0.398 2.299 - 2TET C41 65 3.281 0.288 2.507 - 2TET N2 66 3.401 0.289 2.424 - 2TET C42 67 3.232 0.143 2.522 - 2TET C43 68 3.300 0.699 2.194 - 2TET C44 69 3.412 0.751 2.252 - 2TET H20 70 3.639 0.632 2.038 - 2TET H21 71 3.442 0.518 1.931 - 2TET H22 72 2.865 0.445 2.086 - 2TET H23 73 2.873 0.378 1.646 - 2TET H24 74 2.831 0.551 1.638 - 2TET H25 75 2.706 0.420 1.664 - 2TET H26 76 3.038 0.546 1.707 - 2TET H27 77 3.262 0.594 1.825 - 2TET H28 78 2.881 0.587 2.279 - 2TET H29 79 2.887 0.544 2.521 - 2TET H30 80 3.062 0.400 2.624 - 2TET H31 81 3.243 0.353 2.238 - 2TET H32 82 3.307 0.324 2.607 - 2TET H33 83 3.392 0.228 2.342 - 2TET H34 84 3.225 0.094 2.426 - 2TET H35 85 3.135 0.137 2.572 - 2TET H36 86 3.306 0.082 2.575 - 2TET H37 87 3.200 0.706 2.238 - 2TET H38 88 3.396 0.808 2.343 - 3TET C45 89 3.502 0.390 2.432 - 3TET O5 90 3.493 0.467 2.532 - 3TET C46 91 3.619 0.394 2.342 - 3TET C47 92 3.740 0.449 2.374 - 3TET C48 93 3.848 0.461 2.281 - 3TET C49 94 3.830 0.412 2.144 - 3TET C50 95 3.936 0.417 2.048 - 3TET C51 96 3.982 0.312 1.964 - 3TET C52 97 4.083 0.327 1.865 - 3TET C53 98 4.146 0.450 1.845 - 3TET O6 99 4.246 0.452 1.747 - 3TET C54 100 4.312 0.580 1.726 - 3TET C55 101 4.099 0.556 1.919 - 3TET C56 102 3.993 0.542 2.012 - 3TET C57 103 3.940 0.170 1.991 - 3TET C58 104 3.900 0.086 1.888 - 3TET C59 105 3.850 -0.041 1.903 - 3TET C60 106 3.856 -0.095 2.029 - 3TET C61 107 3.897 -0.015 2.141 - 3TET C62 108 3.939 0.115 2.122 - 3TET C63 109 3.898 -0.074 2.280 - 3TET N3 110 3.803 0.001 2.369 - 3TET C64 111 4.038 -0.068 2.337 - 3TET C65 112 3.709 0.350 2.119 - 3TET C66 113 3.611 0.339 2.216 - 3TET H39 114 3.756 0.493 2.471 - 3TET H40 115 3.946 0.504 2.302 - 3TET H41 116 4.114 0.236 1.815 - 3TET H42 117 4.368 0.624 1.809 - 3TET H43 118 4.240 0.650 1.683 - 3TET H44 119 4.391 0.575 1.650 - 3TET H45 120 4.123 0.661 1.904 - 3TET H46 121 3.966 0.639 2.054 - 3TET H47 122 3.897 0.113 1.783 - 3TET H48 123 3.816 -0.099 1.817 - 3TET H49 124 3.820 -0.195 2.052 - 3TET H50 125 3.964 0.181 2.204 - 3TET H51 126 3.869 -0.179 2.268 - 3TET H52 127 3.828 0.096 2.398 - 3TET H53 128 4.110 -0.119 2.273 - 3TET H54 129 4.042 -0.114 2.435 - 3TET H55 130 4.069 0.036 2.357 - 3TET H56 131 3.687 0.306 2.022 - 3TET H57 132 3.521 0.286 2.185 - 4TET C67 133 3.721 -0.059 2.467 - 4TET O7 134 3.710 -0.183 2.459 - 4TET C68 135 3.652 0.016 2.574 - 4TET C69 136 3.680 0.149 2.595 - 4TET C70 137 3.609 0.218 2.697 - 4TET C71 138 3.516 0.152 2.779 - 4TET C72 139 3.436 0.229 2.880 - 4TET C73 140 3.498 0.296 2.991 - 4TET C74 141 3.419 0.377 3.074 - 4TET C75 142 3.281 0.375 3.063 - 4TET O8 143 3.213 0.458 3.151 - 4TET C76 144 3.073 0.457 3.154 - 4TET C77 145 3.221 0.302 2.965 - 4TET C78 146 3.295 0.229 2.873 - 4TET C79 147 3.644 0.289 3.022 - 4TET C80 148 3.714 0.406 3.050 - 4TET C81 149 3.848 0.409 3.073 - 4TET C82 150 3.923 0.291 3.063 - 4TET C83 151 3.854 0.171 3.024 - 4TET C84 152 3.717 0.171 3.017 - 4TET C85 153 3.938 0.051 2.996 - 4TET N4 154 3.941 0.053 2.848 - 4TET C86 155 3.891 -0.079 3.052 - 4TET C87 156 3.491 0.017 2.753 - 4TET C88 157 3.561 -0.053 2.655 - 4TET H58 158 3.750 0.208 2.538 - 4TET H59 159 3.635 0.321 2.717 - 4TET H60 160 3.465 0.432 3.156 - 4TET H61 161 3.042 0.354 3.176 - 4TET H62 162 3.026 0.492 3.062 - 4TET H63 163 3.027 0.518 3.233 - 4TET H64 164 3.113 0.301 2.963 - 4TET H65 165 3.240 0.181 2.793 - 4TET H66 166 3.666 0.503 3.054 - 4TET H67 167 3.888 0.509 3.080 - 4TET H68 168 4.031 0.296 3.064 - 4TET H69 169 3.662 0.083 2.984 - 4TET H70 170 4.038 0.069 3.036 - 4TET H71 171 3.853 0.037 2.800 - 4TET H72 172 3.961 -0.150 3.006 - 4TET H73 173 3.791 -0.097 3.015 - 4TET H74 174 3.898 -0.078 3.161 - 4TET H75 175 3.410 -0.029 2.809 - 4TET H76 176 3.530 -0.153 2.622 - 5CAP C89 177 4.250 0.816 2.927 - 5CAP O9 178 4.177 0.891 2.826 - 5CAP H77 179 4.288 0.722 2.886 - 5CAP H78 180 4.178 0.793 3.005 - 5CAP H79 181 4.330 0.872 2.976 - 6CAP C90 182 4.300 -0.065 2.639 - 6CAP C91 183 4.285 0.076 2.701 - 6CAP C92 184 4.275 0.181 2.596 - 6CAP C93 185 4.422 0.109 2.775 - 6CAP O10 186 4.175 0.088 2.799 - 6CAP C94 187 4.044 0.078 2.760 - 6CAP O11 188 4.001 0.076 2.649 - 6CAP H80 189 4.394 -0.083 2.587 - 6CAP H81 190 4.221 -0.098 2.571 - 6CAP H82 191 4.295 -0.131 2.726 - 6CAP H83 192 4.365 0.204 2.539 - 6CAP H84 193 4.248 0.270 2.654 - 6CAP H85 194 4.201 0.150 2.522 - 6CAP H86 195 4.433 0.215 2.792 - 6CAP H87 196 4.424 0.069 2.877 - 6CAP H88 197 4.512 0.071 2.724 - 4.34316 4.34316 4.34316 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114000.0 - 197 - 1TET C1 1 4.288 1.335 2.499 - 1TET O1 2 4.353 1.323 2.603 - 1TET C2 3 4.144 1.363 2.517 - 1TET C3 4 4.070 1.339 2.638 - 1TET C4 5 3.937 1.371 2.658 - 1TET C5 6 3.866 1.429 2.552 - 1TET C6 7 3.723 1.467 2.572 - 1TET C7 8 3.629 1.365 2.609 - 1TET C8 9 3.500 1.411 2.608 - 1TET C9 10 3.456 1.545 2.573 - 1TET O2 11 3.324 1.575 2.576 - 1TET C10 12 3.275 1.671 2.478 - 1TET C11 13 3.555 1.633 2.527 - 1TET C12 14 3.682 1.593 2.532 - 1TET C13 15 3.659 1.223 2.632 - 1TET C14 16 3.622 1.167 2.758 - 1TET C15 17 3.635 1.027 2.782 - 1TET C16 18 3.684 0.942 2.683 - 1TET C17 19 3.731 1.002 2.560 - 1TET C18 20 3.721 1.139 2.538 - 1TET C19 21 3.799 0.918 2.450 - 1TET N1 22 3.694 0.858 2.375 - 1TET C20 23 3.892 0.811 2.509 - 1TET C21 24 3.932 1.454 2.430 - 1TET C22 25 4.074 1.422 2.413 - 1TET H1 26 4.122 1.307 2.727 - 1TET H2 27 3.883 1.352 2.750 - 1TET H3 28 3.420 1.340 2.628 - 1TET H4 29 3.286 1.774 2.514 - 1TET H5 30 3.169 1.654 2.452 - 1TET H6 31 3.327 1.663 2.383 - 1TET H7 32 3.522 1.735 2.507 - 1TET H8 33 3.754 1.665 2.494 - 1TET H9 34 3.588 1.237 2.833 - 1TET H10 35 3.604 0.984 2.877 - 1TET H11 36 3.703 0.838 2.704 - 1TET H12 37 3.749 1.189 2.447 - 1TET H13 38 3.856 0.981 2.380 - 1TET H14 39 3.604 0.846 2.422 - 1TET H15 40 3.840 0.730 2.562 - 1TET H16 41 3.957 0.866 2.579 - 1TET H17 42 3.950 0.763 2.430 - 1TET H18 43 3.870 1.493 2.349 - 1TET H19 44 4.118 1.442 2.316 - 2TET C23 45 3.705 0.803 2.249 - 2TET O3 46 3.812 0.795 2.192 - 2TET C24 47 3.580 0.755 2.184 - 2TET C25 48 3.589 0.688 2.057 - 2TET C26 49 3.473 0.647 1.991 - 2TET C27 50 3.344 0.675 2.051 - 2TET C28 51 3.217 0.635 1.979 - 2TET C29 52 3.104 0.577 2.039 - 2TET C30 53 2.992 0.551 1.958 - 2TET C31 54 2.990 0.575 1.823 - 2TET O4 55 2.877 0.545 1.749 - 2TET C32 56 2.745 0.549 1.800 - 2TET C33 57 3.104 0.626 1.761 - 2TET C34 58 3.214 0.662 1.841 - 2TET C35 59 3.086 0.538 2.184 - 2TET C36 60 2.975 0.571 2.262 - 2TET C37 61 2.958 0.517 2.392 - 2TET C38 62 3.059 0.439 2.442 - 2TET C39 63 3.172 0.396 2.365 - 2TET C40 64 3.184 0.450 2.236 - 2TET C41 65 3.287 0.318 2.430 - 2TET N2 66 3.405 0.314 2.354 - 2TET C42 67 3.237 0.174 2.445 - 2TET C43 68 3.337 0.740 2.175 - 2TET C44 69 3.456 0.788 2.236 - 2TET H20 70 3.686 0.680 2.009 - 2TET H21 71 3.479 0.587 1.900 - 2TET H22 72 2.905 0.505 2.003 - 2TET H23 73 2.722 0.451 1.841 - 2TET H24 74 2.681 0.570 1.714 - 2TET H25 75 2.728 0.629 1.873 - 2TET H26 76 3.111 0.646 1.654 - 2TET H27 77 3.298 0.708 1.791 - 2TET H28 78 2.893 0.621 2.211 - 2TET H29 79 2.872 0.555 2.448 - 2TET H30 80 3.050 0.410 2.547 - 2TET H31 81 3.264 0.422 2.169 - 2TET H32 82 3.306 0.356 2.530 - 2TET H33 83 3.411 0.244 2.281 - 2TET H34 84 3.303 0.113 2.507 - 2TET H35 85 3.222 0.121 2.352 - 2TET H36 86 3.141 0.189 2.495 - 2TET H37 87 3.238 0.754 2.219 - 2TET H38 88 3.447 0.844 2.328 - 3TET C45 89 3.506 0.407 2.362 - 3TET O5 90 3.501 0.496 2.447 - 3TET C46 91 3.614 0.411 2.268 - 3TET C47 92 3.741 0.476 2.304 - 3TET C48 93 3.851 0.468 2.219 - 3TET C49 94 3.838 0.415 2.090 - 3TET C50 95 3.942 0.430 1.987 - 3TET C51 96 3.988 0.322 1.910 - 3TET C52 97 4.073 0.354 1.804 - 3TET C53 98 4.116 0.484 1.778 - 3TET O6 99 4.191 0.524 1.670 - 3TET C54 100 4.252 0.424 1.580 - 3TET C55 101 4.078 0.590 1.863 - 3TET C56 102 3.990 0.563 1.967 - 3TET C57 103 3.937 0.183 1.915 - 3TET C58 104 3.908 0.119 1.794 - 3TET C59 105 3.857 -0.013 1.793 - 3TET C60 106 3.848 -0.089 1.911 - 3TET C61 107 3.886 -0.030 2.028 - 3TET C62 108 3.935 0.103 2.030 - 3TET C63 109 3.878 -0.101 2.156 - 3TET N3 110 3.856 -0.023 2.278 - 3TET C64 111 4.009 -0.178 2.182 - 3TET C65 112 3.715 0.359 2.049 - 3TET C66 113 3.605 0.360 2.139 - 3TET H39 114 3.747 0.524 2.401 - 3TET H40 115 3.939 0.520 2.253 - 3TET H41 116 4.120 0.270 1.752 - 3TET H42 117 4.179 0.365 1.523 - 3TET H43 118 4.305 0.349 1.638 - 3TET H44 119 4.326 0.468 1.512 - 3TET H45 120 4.099 0.695 1.846 - 3TET H46 121 3.950 0.649 2.023 - 3TET H47 122 3.897 0.179 1.705 - 3TET H48 123 3.827 -0.063 1.701 - 3TET H49 124 3.826 -0.195 1.908 - 3TET H50 125 3.954 0.144 2.129 - 3TET H51 126 3.801 -0.175 2.142 - 3TET H52 127 3.938 0.028 2.313 - 3TET H53 128 4.027 -0.239 2.093 - 3TET H54 129 4.000 -0.246 2.268 - 3TET H55 130 4.091 -0.108 2.203 - 3TET H56 131 3.698 0.311 1.954 - 3TET H57 132 3.507 0.323 2.106 - 4TET C67 133 3.732 0.004 2.338 - 4TET O7 134 3.632 -0.050 2.286 - 4TET C68 135 3.717 0.091 2.453 - 4TET C69 136 3.601 0.086 2.529 - 4TET C70 137 3.592 0.164 2.642 - 4TET C71 138 3.692 0.250 2.687 - 4TET C72 139 3.672 0.338 2.799 - 4TET C73 140 3.630 0.280 2.926 - 4TET C74 141 3.594 0.368 3.031 - 4TET C75 142 3.611 0.509 3.013 - 4TET O8 143 3.562 0.605 3.107 - 4TET C76 144 3.541 0.560 3.239 - 4TET C77 145 3.667 0.554 2.894 - 4TET C78 146 3.693 0.473 2.781 - 4TET C79 147 3.637 0.135 2.950 - 4TET C80 148 3.541 0.063 3.027 - 4TET C81 149 3.543 -0.075 3.041 - 4TET C82 150 3.643 -0.156 2.992 - 4TET C83 151 3.757 -0.086 2.939 - 4TET C84 152 3.753 0.055 2.920 - 4TET C85 153 3.874 -0.172 2.913 - 4TET N4 154 3.991 -0.115 2.981 - 4TET C86 155 3.901 -0.185 2.766 - 4TET C87 156 3.815 0.244 2.618 - 4TET C88 157 3.822 0.170 2.500 - 4TET H58 158 3.515 0.026 2.504 - 4TET H59 159 3.500 0.163 2.699 - 4TET H60 160 3.560 0.340 3.130 - 4TET H61 161 3.523 0.648 3.302 - 4TET H62 162 3.617 0.494 3.282 - 4TET H63 163 3.445 0.508 3.240 - 4TET H64 164 3.686 0.660 2.893 - 4TET H65 165 3.728 0.522 2.691 - 4TET H66 166 3.454 0.117 3.067 - 4TET H67 167 3.453 -0.114 3.087 - 4TET H68 168 3.646 -0.264 3.004 - 4TET H69 169 3.840 0.110 2.884 - 4TET H70 170 3.852 -0.270 2.955 - 4TET H71 171 4.000 -0.013 2.982 - 4TET H72 172 3.937 -0.088 2.731 - 4TET H73 173 3.807 -0.209 2.716 - 4TET H74 174 3.971 -0.265 2.739 - 4TET H75 175 3.896 0.307 2.657 - 4TET H76 176 3.917 0.175 2.446 - 5CAP C89 177 4.482 1.306 2.366 - 5CAP O9 178 4.338 1.339 2.379 - 5CAP H77 179 4.501 1.204 2.401 - 5CAP H78 180 4.540 1.367 2.436 - 5CAP H79 181 4.513 1.322 2.263 - 6CAP C90 182 4.358 -0.053 3.246 - 6CAP C91 183 4.275 -0.172 3.198 - 6CAP C92 184 4.199 -0.231 3.313 - 6CAP C93 185 4.377 -0.276 3.140 - 6CAP O10 186 4.187 -0.113 3.096 - 6CAP C94 187 4.087 -0.191 3.040 - 6CAP O11 188 4.073 -0.314 3.035 - 6CAP H80 189 4.419 -0.005 3.169 - 6CAP H81 190 4.425 -0.080 3.328 - 6CAP H82 191 4.288 0.023 3.285 - 6CAP H83 192 4.265 -0.249 3.399 - 6CAP H84 193 4.154 -0.326 3.285 - 6CAP H85 194 4.121 -0.160 3.341 - 6CAP H86 195 4.450 -0.298 3.218 - 6CAP H87 196 4.319 -0.363 3.111 - 6CAP H88 197 4.429 -0.237 3.052 - 4.34651 4.34651 4.34651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124000.0 - 197 - 1TET C1 1 3.691 1.031 1.964 - 1TET O1 2 3.590 1.007 1.897 - 1TET C2 3 3.670 1.103 2.097 - 1TET C3 4 3.549 1.120 2.163 - 1TET C4 5 3.536 1.193 2.287 - 1TET C5 6 3.648 1.256 2.343 - 1TET C6 7 3.632 1.331 2.469 - 1TET C7 8 3.696 1.299 2.592 - 1TET C8 9 3.667 1.376 2.707 - 1TET C9 10 3.580 1.487 2.705 - 1TET O2 11 3.550 1.546 2.825 - 1TET C10 12 3.505 1.682 2.827 - 1TET C11 13 3.516 1.512 2.582 - 1TET C12 14 3.555 1.445 2.463 - 1TET C13 15 3.797 1.194 2.600 - 1TET C14 16 3.928 1.236 2.626 - 1TET C15 17 4.031 1.142 2.625 - 1TET C16 18 4.000 1.005 2.608 - 1TET C17 19 3.872 0.962 2.585 - 1TET C18 20 3.763 1.055 2.580 - 1TET C19 21 3.854 0.818 2.550 - 1TET N1 22 3.740 0.795 2.464 - 1TET C20 23 3.833 0.739 2.677 - 1TET C21 24 3.772 1.239 2.278 - 1TET C22 25 3.777 1.175 2.154 - 1TET H1 26 3.464 1.075 2.112 - 1TET H2 27 3.441 1.191 2.341 - 1TET H3 28 3.695 1.352 2.809 - 1TET H4 29 3.569 1.748 2.769 - 1TET H5 30 3.507 1.712 2.932 - 1TET H6 31 3.403 1.693 2.789 - 1TET H7 32 3.442 1.590 2.572 - 1TET H8 33 3.508 1.463 2.367 - 1TET H9 34 3.950 1.341 2.638 - 1TET H10 35 4.133 1.172 2.641 - 1TET H11 36 4.085 0.939 2.596 - 1TET H12 37 3.663 1.029 2.548 - 1TET H13 38 3.948 0.788 2.502 - 1TET H14 39 3.651 0.770 2.508 - 1TET H15 40 3.826 0.633 2.647 - 1TET H16 41 3.737 0.770 2.718 - 1TET H17 42 3.909 0.749 2.755 - 1TET H18 43 3.858 1.285 2.324 - 1TET H19 44 3.876 1.166 2.109 - 2TET C23 45 3.738 0.778 2.327 - 2TET O3 46 3.849 0.767 2.273 - 2TET C24 47 3.614 0.766 2.248 - 2TET C25 48 3.487 0.814 2.304 - 2TET C26 49 3.368 0.802 2.236 - 2TET C27 50 3.373 0.741 2.105 - 2TET C28 51 3.251 0.723 2.032 - 2TET C29 52 3.130 0.676 2.087 - 2TET C30 53 3.012 0.659 2.006 - 2TET C31 54 3.016 0.694 1.872 - 2TET O4 55 2.908 0.682 1.785 - 2TET C32 56 2.777 0.699 1.839 - 2TET C33 57 3.131 0.758 1.821 - 2TET C34 58 3.248 0.767 1.900 - 2TET C35 59 3.122 0.631 2.227 - 2TET C36 60 3.013 0.671 2.305 - 2TET C37 61 2.999 0.625 2.435 - 2TET C38 62 3.086 0.534 2.492 - 2TET C39 63 3.193 0.490 2.416 - 2TET C40 64 3.208 0.535 2.282 - 2TET C41 65 3.288 0.384 2.469 - 2TET N2 66 3.420 0.375 2.409 - 2TET C42 67 3.220 0.249 2.449 - 2TET C43 68 3.492 0.702 2.050 - 2TET C44 69 3.612 0.708 2.125 - 2TET H20 70 3.487 0.855 2.405 - 2TET H21 71 3.280 0.835 2.290 - 2TET H22 72 2.926 0.611 2.052 - 2TET H23 73 2.751 0.613 1.902 - 2TET H24 74 2.706 0.700 1.756 - 2TET H25 75 2.771 0.794 1.892 - 2TET H26 76 3.131 0.794 1.719 - 2TET H27 77 3.331 0.812 1.845 - 2TET H28 78 2.933 0.733 2.262 - 2TET H29 79 2.908 0.654 2.489 - 2TET H30 80 3.065 0.492 2.590 - 2TET H31 81 3.291 0.497 2.222 - 2TET H32 82 3.300 0.398 2.577 - 2TET H33 83 3.442 0.301 2.342 - 2TET H34 84 3.285 0.163 2.465 - 2TET H35 85 3.188 0.233 2.346 - 2TET H36 86 3.136 0.242 2.518 - 2TET H37 87 3.502 0.647 1.958 - 2TET H38 88 3.699 0.677 2.069 - 3TET C45 89 3.526 0.462 2.434 - 3TET O5 90 3.512 0.547 2.527 - 3TET C46 91 3.652 0.436 2.375 - 3TET C47 92 3.771 0.438 2.449 - 3TET C48 93 3.898 0.425 2.391 - 3TET C49 94 3.906 0.402 2.253 - 3TET C50 95 4.040 0.394 2.192 - 3TET C51 96 4.082 0.296 2.107 - 3TET C52 97 4.207 0.319 2.040 - 3TET C53 98 4.286 0.432 2.062 - 3TET O6 99 4.403 0.442 1.988 - 3TET C54 100 4.483 0.558 2.007 - 3TET C55 101 4.233 0.528 2.151 - 3TET C56 102 4.105 0.515 2.202 - 3TET C57 103 4.008 0.170 2.080 - 3TET C58 104 4.002 0.119 1.950 - 3TET C59 105 3.940 0.001 1.917 - 3TET C60 106 3.875 -0.075 2.014 - 3TET C61 107 3.877 -0.031 2.151 - 3TET C62 108 3.946 0.095 2.183 - 3TET C63 109 3.814 -0.128 2.256 - 3TET N3 110 3.790 -0.062 2.382 - 3TET C64 111 3.912 -0.234 2.280 - 3TET C65 112 3.790 0.394 2.175 - 3TET C66 113 3.662 0.406 2.237 - 3TET H39 114 3.763 0.456 2.555 - 3TET H40 115 3.977 0.420 2.465 - 3TET H41 116 4.255 0.240 1.987 - 3TET H42 117 4.531 0.548 2.105 - 3TET H43 118 4.433 0.654 1.996 - 3TET H44 119 4.564 0.542 1.935 - 3TET H45 120 4.282 0.624 2.171 - 3TET H46 121 4.064 0.600 2.256 - 3TET H47 122 4.037 0.181 1.867 - 3TET H48 123 3.927 -0.033 1.816 - 3TET H49 124 3.825 -0.166 1.982 - 3TET H50 125 3.950 0.125 2.289 - 3TET H51 126 3.724 -0.169 2.211 - 3TET H52 127 3.861 -0.071 2.454 - 3TET H53 128 4.004 -0.198 2.326 - 3TET H54 129 3.940 -0.286 2.188 - 3TET H55 130 3.875 -0.307 2.352 - 3TET H56 131 3.793 0.375 2.069 - 3TET H57 132 3.574 0.406 2.174 - 4TET C67 133 3.682 0.011 2.414 - 4TET O7 134 3.578 0.018 2.343 - 4TET C68 135 3.677 0.093 2.528 - 4TET C69 136 3.557 0.127 2.597 - 4TET C70 137 3.553 0.202 2.709 - 4TET C71 138 3.665 0.258 2.763 - 4TET C72 139 3.652 0.346 2.882 - 4TET C73 140 3.738 0.332 3.000 - 4TET C74 141 3.717 0.425 3.097 - 4TET C75 142 3.634 0.530 3.097 - 4TET O8 143 3.631 0.612 3.211 - 4TET C76 144 3.559 0.735 3.208 - 4TET C77 145 3.548 0.543 2.984 - 4TET C78 146 3.565 0.457 2.874 - 4TET C79 147 3.832 0.219 3.016 - 4TET C80 148 3.951 0.238 3.080 - 4TET C81 149 4.044 0.135 3.092 - 4TET C82 150 4.011 0.006 3.057 - 4TET C83 151 3.885 -0.021 2.996 - 4TET C84 152 3.795 0.081 2.974 - 4TET C85 153 3.855 -0.158 2.947 - 4TET N4 154 3.857 -0.152 2.799 - 4TET C86 155 3.719 -0.214 2.988 - 4TET C87 156 3.787 0.232 2.698 - 4TET C88 157 3.798 0.148 2.587 - 4TET H58 158 3.460 0.091 2.563 - 4TET H59 159 3.458 0.237 2.750 - 4TET H60 160 3.779 0.409 3.184 - 4TET H61 161 3.605 0.799 3.284 - 4TET H62 162 3.451 0.720 3.221 - 4TET H63 163 3.574 0.779 3.109 - 4TET H64 164 3.473 0.620 2.986 - 4TET H65 165 3.506 0.478 2.785 - 4TET H66 166 3.979 0.338 3.109 - 4TET H67 167 4.141 0.151 3.139 - 4TET H68 168 4.087 -0.071 3.062 - 4TET H69 169 3.696 0.052 2.940 - 4TET H70 170 3.931 -0.227 2.984 - 4TET H71 171 3.800 -0.075 2.764 - 4TET H72 172 3.632 -0.159 2.952 - 4TET H73 173 3.716 -0.221 3.096 - 4TET H74 174 3.710 -0.320 2.962 - 4TET H75 175 3.876 0.283 2.732 - 4TET H76 176 3.894 0.127 2.542 - 5CAP C89 177 3.844 0.944 1.805 - 5CAP O9 178 3.819 1.010 1.924 - 5CAP H77 179 3.810 0.841 1.819 - 5CAP H78 180 3.951 0.941 1.784 - 5CAP H79 181 3.786 0.984 1.721 - 6CAP C90 182 4.312 -0.265 2.814 - 6CAP C91 183 4.215 -0.195 2.720 - 6CAP C92 184 4.230 -0.262 2.584 - 6CAP C93 185 4.236 -0.045 2.720 - 6CAP O10 186 4.085 -0.215 2.777 - 6CAP C94 187 3.973 -0.154 2.724 - 6CAP O11 188 3.967 -0.105 2.612 - 6CAP H80 189 4.275 -0.367 2.830 - 6CAP H81 190 4.319 -0.211 2.909 - 6CAP H82 191 4.412 -0.277 2.773 - 6CAP H83 192 4.199 -0.366 2.575 - 6CAP H84 193 4.337 -0.262 2.565 - 6CAP H85 194 4.172 -0.211 2.507 - 6CAP H86 195 4.179 0.004 2.799 - 6CAP H87 196 4.341 -0.021 2.737 - 6CAP H88 197 4.211 0.001 2.623 - 4.33904 4.33904 4.33904 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126000.0 - 197 - 1TET C1 1 4.209 1.385 2.290 - 1TET O1 2 4.295 1.467 2.329 - 1TET C2 3 4.076 1.379 2.367 - 1TET C3 4 3.995 1.270 2.335 - 1TET C4 5 3.881 1.260 2.412 - 1TET C5 6 3.843 1.353 2.506 - 1TET C6 7 3.720 1.346 2.577 - 1TET C7 8 3.672 1.232 2.651 - 1TET C8 9 3.542 1.236 2.709 - 1TET C9 10 3.460 1.352 2.696 - 1TET O2 11 3.335 1.369 2.761 - 1TET C10 12 3.284 1.245 2.816 - 1TET C11 13 3.513 1.462 2.638 - 1TET C12 14 3.639 1.457 2.568 - 1TET C13 15 3.750 1.103 2.667 - 1TET C14 16 3.868 1.115 2.740 - 1TET C15 17 3.957 1.015 2.751 - 1TET C16 18 3.926 0.886 2.691 - 1TET C17 19 3.803 0.865 2.622 - 1TET C18 20 3.719 0.980 2.604 - 1TET C19 21 3.781 0.725 2.570 - 1TET N1 22 3.674 0.724 2.469 - 1TET C20 23 3.743 0.641 2.694 - 1TET C21 24 3.933 1.452 2.538 - 1TET C22 25 4.049 1.462 2.471 - 1TET H1 26 4.016 1.206 2.250 - 1TET H2 27 3.812 1.176 2.400 - 1TET H3 28 3.508 1.142 2.751 - 1TET H4 29 3.289 1.166 2.741 - 1TET H5 30 3.183 1.271 2.850 - 1TET H6 31 3.343 1.211 2.900 - 1TET H7 32 3.455 1.553 2.625 - 1TET H8 33 3.675 1.547 2.518 - 1TET H9 34 3.894 1.212 2.784 - 1TET H10 35 4.051 1.024 2.806 - 1TET H11 36 4.003 0.812 2.701 - 1TET H12 37 3.637 0.978 2.533 - 1TET H13 38 3.876 0.692 2.529 - 1TET H14 39 3.577 0.732 2.500 - 1TET H15 40 3.642 0.671 2.722 - 1TET H16 41 3.810 0.665 2.777 - 1TET H17 42 3.746 0.533 2.674 - 1TET H18 43 3.908 1.517 2.621 - 1TET H19 44 4.111 1.545 2.503 - 2TET C23 45 3.696 0.739 2.331 - 2TET O3 46 3.816 0.742 2.295 - 2TET C24 47 3.583 0.749 2.238 - 2TET C25 48 3.598 0.713 2.101 - 2TET C26 49 3.484 0.704 2.015 - 2TET C27 50 3.357 0.734 2.065 - 2TET C28 51 3.241 0.724 1.972 - 2TET C29 52 3.121 0.653 1.989 - 2TET C30 53 3.018 0.654 1.894 - 2TET C31 54 3.045 0.712 1.762 - 2TET O4 55 2.964 0.692 1.650 - 2TET C32 56 2.822 0.668 1.672 - 2TET C33 57 3.165 0.784 1.747 - 2TET C34 58 3.258 0.794 1.849 - 2TET C35 59 3.084 0.584 2.113 - 2TET C36 60 2.959 0.604 2.170 - 2TET C37 61 2.925 0.542 2.294 - 2TET C38 62 3.016 0.455 2.356 - 2TET C39 63 3.140 0.426 2.293 - 2TET C40 64 3.170 0.492 2.175 - 2TET C41 65 3.235 0.337 2.372 - 2TET N2 66 3.359 0.342 2.310 - 2TET C42 67 3.190 0.194 2.378 - 2TET C43 68 3.343 0.774 2.200 - 2TET C44 69 3.456 0.778 2.283 - 2TET H20 70 3.694 0.685 2.059 - 2TET H21 71 3.495 0.668 1.913 - 2TET H22 72 2.931 0.589 1.905 - 2TET H23 73 2.794 0.563 1.690 - 2TET H24 74 2.762 0.708 1.591 - 2TET H25 75 2.788 0.732 1.754 - 2TET H26 76 3.185 0.830 1.652 - 2TET H27 77 3.344 0.856 1.824 - 2TET H28 78 2.884 0.667 2.121 - 2TET H29 79 2.831 0.561 2.344 - 2TET H30 80 2.982 0.406 2.447 - 2TET H31 81 3.263 0.467 2.125 - 2TET H32 82 3.238 0.378 2.474 - 2TET H33 83 3.370 0.311 2.214 - 2TET H34 84 3.200 0.152 2.278 - 2TET H35 85 3.086 0.183 2.410 - 2TET H36 86 3.261 0.145 2.445 - 2TET H37 87 3.246 0.786 2.244 - 2TET H38 88 3.440 0.799 2.388 - 3TET C45 89 3.463 0.420 2.352 - 3TET O5 90 3.451 0.497 2.450 - 3TET C46 91 3.594 0.401 2.286 - 3TET C47 92 3.714 0.428 2.350 - 3TET C48 93 3.840 0.420 2.288 - 3TET C49 94 3.840 0.385 2.150 - 3TET C50 95 3.962 0.395 2.072 - 3TET C51 96 4.009 0.290 1.990 - 3TET C52 97 4.123 0.315 1.913 - 3TET C53 98 4.203 0.436 1.925 - 3TET O6 99 4.324 0.437 1.858 - 3TET C54 100 4.417 0.534 1.905 - 3TET C55 101 4.153 0.534 2.007 - 3TET C56 102 4.038 0.517 2.081 - 3TET C57 103 3.954 0.154 1.999 - 3TET C58 104 3.940 0.073 1.882 - 3TET C59 105 3.895 -0.054 1.884 - 3TET C60 106 3.870 -0.119 2.007 - 3TET C61 107 3.890 -0.044 2.131 - 3TET C62 108 3.925 0.095 2.124 - 3TET C63 109 3.877 -0.116 2.268 - 3TET N3 110 3.830 -0.020 2.364 - 3TET C64 111 4.010 -0.186 2.311 - 3TET C65 112 3.721 0.368 2.080 - 3TET C66 113 3.601 0.371 2.152 - 3TET H39 114 3.702 0.451 2.456 - 3TET H40 115 3.932 0.449 2.334 - 3TET H41 116 4.162 0.236 1.849 - 3TET H42 117 4.375 0.631 1.879 - 3TET H43 118 4.517 0.526 1.859 - 3TET H44 119 4.425 0.532 2.015 - 3TET H45 120 4.204 0.628 2.025 - 3TET H46 121 3.990 0.592 2.142 - 3TET H47 122 3.968 0.115 1.785 - 3TET H48 123 3.867 -0.105 1.793 - 3TET H49 124 3.839 -0.223 1.998 - 3TET H50 125 3.948 0.158 2.209 - 3TET H51 126 3.805 -0.197 2.260 - 3TET H52 127 3.904 0.022 2.418 - 3TET H53 128 4.043 -0.255 2.233 - 3TET H54 129 3.994 -0.241 2.404 - 3TET H55 130 4.088 -0.115 2.341 - 3TET H56 131 3.720 0.345 1.974 - 3TET H57 132 3.510 0.347 2.095 - 4TET C67 133 3.704 -0.016 2.414 - 4TET O7 134 3.627 -0.097 2.375 - 4TET C68 135 3.668 0.082 2.522 - 4TET C69 136 3.540 0.103 2.559 - 4TET C70 137 3.509 0.195 2.653 - 4TET C71 138 3.607 0.268 2.720 - 4TET C72 139 3.576 0.357 2.834 - 4TET C73 140 3.644 0.357 2.960 - 4TET C74 141 3.592 0.440 3.061 - 4TET C75 142 3.479 0.523 3.045 - 4TET O8 143 3.421 0.594 3.149 - 4TET C76 144 3.451 0.557 3.283 - 4TET C77 145 3.417 0.524 2.921 - 4TET C78 146 3.465 0.443 2.817 - 4TET C79 147 3.754 0.263 3.000 - 4TET C80 148 3.858 0.305 3.087 - 4TET C81 149 3.959 0.224 3.133 - 4TET C82 150 3.963 0.092 3.088 - 4TET C83 151 3.861 0.046 3.004 - 4TET C84 152 3.760 0.129 2.958 - 4TET C85 153 3.863 -0.101 2.965 - 4TET N4 154 3.880 -0.097 2.818 - 4TET C86 155 3.734 -0.177 2.996 - 4TET C87 156 3.740 0.257 2.678 - 4TET C88 157 3.771 0.160 2.583 - 4TET H58 158 3.458 0.044 2.517 - 4TET H59 159 3.405 0.222 2.671 - 4TET H60 160 3.637 0.439 3.160 - 4TET H61 161 3.392 0.613 3.355 - 4TET H62 162 3.556 0.576 3.305 - 4TET H63 163 3.439 0.449 3.297 - 4TET H64 164 3.330 0.590 2.913 - 4TET H65 165 3.406 0.436 2.727 - 4TET H66 166 3.858 0.405 3.130 - 4TET H67 167 4.037 0.263 3.197 - 4TET H68 168 4.049 0.031 3.110 - 4TET H69 169 3.680 0.088 2.897 - 4TET H70 170 3.950 -0.153 3.005 - 4TET H71 171 3.812 -0.038 2.769 - 4TET H72 172 3.651 -0.120 2.954 - 4TET H73 173 3.721 -0.187 3.103 - 4TET H74 174 3.726 -0.278 2.953 - 4TET H75 175 3.821 0.316 2.719 - 4TET H76 176 3.876 0.146 2.561 - 5CAP C89 177 4.354 1.313 2.105 - 5CAP O9 178 4.225 1.314 2.182 - 5CAP H77 179 4.443 1.303 2.168 - 5CAP H78 180 4.364 1.409 2.052 - 5CAP H79 181 4.349 1.230 2.036 - 6CAP C90 182 4.291 -0.168 2.667 - 6CAP C91 183 4.237 -0.102 2.797 - 6CAP C92 184 4.255 0.050 2.789 - 6CAP C93 185 4.313 -0.161 2.917 - 6CAP O10 186 4.100 -0.138 2.825 - 6CAP C94 187 3.998 -0.093 2.754 - 6CAP O11 188 3.998 -0.060 2.632 - 6CAP H80 189 4.400 -0.179 2.666 - 6CAP H81 190 4.260 -0.111 2.579 - 6CAP H82 191 4.250 -0.268 2.650 - 6CAP H83 192 4.232 0.096 2.884 - 6CAP H84 193 4.187 0.089 2.713 - 6CAP H85 194 4.362 0.061 2.770 - 6CAP H86 195 4.417 -0.128 2.925 - 6CAP H87 196 4.264 -0.120 3.006 - 6CAP H88 197 4.308 -0.270 2.926 - 4.33927 4.33927 4.33927 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128000.0 - 197 - 1TET C1 1 3.611 1.024 2.028 - 1TET O1 2 3.496 0.998 1.991 - 1TET C2 3 3.629 1.089 2.158 - 1TET C3 4 3.525 1.120 2.247 - 1TET C4 5 3.552 1.178 2.371 - 1TET C5 6 3.679 1.209 2.405 - 1TET C6 7 3.697 1.278 2.532 - 1TET C7 8 3.781 1.236 2.633 - 1TET C8 9 3.797 1.314 2.743 - 1TET C9 10 3.723 1.427 2.762 - 1TET O2 11 3.735 1.489 2.886 - 1TET C10 12 3.635 1.584 2.918 - 1TET C11 13 3.638 1.475 2.661 - 1TET C12 14 3.627 1.399 2.540 - 1TET C13 15 3.863 1.120 2.621 - 1TET C14 16 4.007 1.124 2.651 - 1TET C15 17 4.081 1.009 2.642 - 1TET C16 18 4.026 0.888 2.607 - 1TET C17 19 3.895 0.885 2.576 - 1TET C18 20 3.813 1.000 2.586 - 1TET C19 21 3.824 0.759 2.553 - 1TET N1 22 3.705 0.774 2.467 - 1TET C20 23 3.789 0.696 2.687 - 1TET C21 24 3.784 1.183 2.315 - 1TET C22 25 3.761 1.114 2.198 - 1TET H1 26 3.422 1.102 2.214 - 1TET H2 27 3.473 1.199 2.443 - 1TET H3 28 3.863 1.277 2.822 - 1TET H4 29 3.630 1.593 3.027 - 1TET H5 30 3.536 1.559 2.881 - 1TET H6 31 3.666 1.684 2.888 - 1TET H7 32 3.578 1.565 2.670 - 1TET H8 33 3.569 1.431 2.454 - 1TET H9 34 4.048 1.223 2.672 - 1TET H10 35 4.188 1.008 2.666 - 1TET H11 36 4.078 0.793 2.608 - 1TET H12 37 3.707 0.992 2.566 - 1TET H13 38 3.890 0.687 2.504 - 1TET H14 39 3.613 0.763 2.510 - 1TET H15 40 3.726 0.608 2.675 - 1TET H16 41 3.726 0.770 2.737 - 1TET H17 42 3.884 0.683 2.739 - 1TET H18 43 3.889 1.205 2.335 - 1TET H19 44 3.847 1.090 2.135 - 2TET C23 45 3.708 0.771 2.330 - 2TET O3 46 3.819 0.788 2.278 - 2TET C24 47 3.584 0.754 2.259 - 2TET C25 48 3.467 0.807 2.313 - 2TET C26 49 3.347 0.799 2.241 - 2TET C27 50 3.333 0.728 2.121 - 2TET C28 51 3.215 0.721 2.047 - 2TET C29 52 3.094 0.665 2.101 - 2TET C30 53 2.979 0.664 2.022 - 2TET C31 54 2.968 0.722 1.899 - 2TET O4 55 2.845 0.721 1.835 - 2TET C32 56 2.847 0.725 1.691 - 2TET C33 57 3.085 0.780 1.848 - 2TET C34 58 3.207 0.778 1.920 - 2TET C35 59 3.088 0.590 2.231 - 2TET C36 60 2.988 0.616 2.329 - 2TET C37 61 2.974 0.554 2.447 - 2TET C38 62 3.067 0.452 2.485 - 2TET C39 63 3.165 0.419 2.393 - 2TET C40 64 3.177 0.488 2.270 - 2TET C41 65 3.264 0.310 2.424 - 2TET N2 66 3.391 0.326 2.351 - 2TET C42 67 3.213 0.175 2.389 - 2TET C43 68 3.456 0.682 2.068 - 2TET C44 69 3.579 0.692 2.135 - 2TET H20 70 3.477 0.865 2.404 - 2TET H21 71 3.253 0.846 2.270 - 2TET H22 72 2.886 0.617 2.050 - 2TET H23 73 2.874 0.819 1.643 - 2TET H24 74 2.742 0.706 1.668 - 2TET H25 75 2.909 0.644 1.650 - 2TET H26 76 3.086 0.836 1.754 - 2TET H27 77 3.288 0.832 1.873 - 2TET H28 78 2.920 0.696 2.306 - 2TET H29 79 2.903 0.600 2.517 - 2TET H30 80 3.053 0.387 2.570 - 2TET H31 81 3.250 0.453 2.198 - 2TET H32 82 3.287 0.308 2.531 - 2TET H33 83 3.415 0.249 2.287 - 2TET H34 84 3.132 0.151 2.459 - 2TET H35 85 3.289 0.097 2.404 - 2TET H36 86 3.177 0.167 2.285 - 2TET H37 87 3.456 0.642 1.968 - 2TET H38 88 3.671 0.659 2.087 - 3TET C45 89 3.499 0.407 2.387 - 3TET O5 90 3.487 0.481 2.483 - 3TET C46 91 3.625 0.402 2.312 - 3TET C47 92 3.746 0.436 2.372 - 3TET C48 93 3.863 0.445 2.300 - 3TET C49 94 3.869 0.416 2.168 - 3TET C50 95 3.998 0.417 2.096 - 3TET C51 96 4.045 0.298 2.036 - 3TET C52 97 4.169 0.306 1.973 - 3TET C53 98 4.242 0.423 1.973 - 3TET O6 99 4.367 0.406 1.917 - 3TET C54 100 4.456 0.518 1.912 - 3TET C55 101 4.195 0.541 2.025 - 3TET C56 102 4.065 0.539 2.090 - 3TET C57 103 3.981 0.165 2.035 - 3TET C58 104 3.973 0.088 1.915 - 3TET C59 105 3.918 -0.040 1.922 - 3TET C60 106 3.862 -0.092 2.042 - 3TET C61 107 3.860 -0.016 2.156 - 3TET C62 108 3.921 0.115 2.157 - 3TET C63 109 3.807 -0.083 2.284 - 3TET N3 110 3.794 0.012 2.390 - 3TET C64 111 3.904 -0.192 2.343 - 3TET C65 112 3.747 0.374 2.105 - 3TET C66 113 3.627 0.363 2.174 - 3TET H39 114 3.752 0.464 2.477 - 3TET H40 115 3.955 0.469 2.355 - 3TET H41 116 4.216 0.228 1.915 - 3TET H42 117 4.420 0.603 1.855 - 3TET H43 118 4.547 0.489 1.860 - 3TET H44 119 4.478 0.547 2.016 - 3TET H45 120 4.254 0.632 2.022 - 3TET H46 121 4.013 0.618 2.142 - 3TET H47 122 4.010 0.122 1.820 - 3TET H48 123 3.905 -0.106 1.837 - 3TET H49 124 3.820 -0.192 2.036 - 3TET H50 125 3.931 0.183 2.240 - 3TET H51 126 3.709 -0.125 2.261 - 3TET H52 127 3.877 0.031 2.445 - 3TET H53 128 4.006 -0.155 2.352 - 3TET H54 129 3.892 -0.277 2.274 - 3TET H55 130 3.872 -0.219 2.445 - 3TET H56 131 3.750 0.355 1.998 - 3TET H57 132 3.534 0.339 2.123 - 4TET C67 133 3.675 0.040 2.456 - 4TET O7 134 3.582 -0.038 2.443 - 4TET C68 135 3.675 0.133 2.570 - 4TET C69 136 3.549 0.156 2.633 - 4TET C70 137 3.547 0.246 2.740 - 4TET C71 138 3.654 0.319 2.788 - 4TET C72 139 3.645 0.419 2.905 - 4TET C73 140 3.744 0.437 3.010 - 4TET C74 141 3.721 0.538 3.103 - 4TET C75 142 3.614 0.627 3.096 - 4TET O8 143 3.603 0.729 3.190 - 4TET C76 144 3.564 0.850 3.137 - 4TET C77 145 3.519 0.604 3.001 - 4TET C78 146 3.534 0.504 2.904 - 4TET C79 147 3.856 0.346 3.033 - 4TET C80 148 3.982 0.399 3.073 - 4TET C81 149 4.090 0.312 3.083 - 4TET C82 150 4.083 0.173 3.065 - 4TET C83 151 3.961 0.121 3.028 - 4TET C84 152 3.848 0.209 3.014 - 4TET C85 153 3.943 -0.028 2.998 - 4TET N4 154 3.921 -0.046 2.854 - 4TET C86 155 3.828 -0.091 3.068 - 4TET C87 156 3.775 0.301 2.719 - 4TET C88 157 3.788 0.213 2.614 - 4TET H58 158 3.459 0.101 2.609 - 4TET H59 159 3.459 0.251 2.803 - 4TET H60 160 3.788 0.562 3.185 - 4TET H61 161 3.599 0.856 3.034 - 4TET H62 162 3.601 0.930 3.202 - 4TET H63 163 3.456 0.860 3.149 - 4TET H64 164 3.429 0.664 2.996 - 4TET H65 165 3.457 0.513 2.827 - 4TET H66 166 4.003 0.504 3.088 - 4TET H67 167 4.190 0.346 3.103 - 4TET H68 168 4.170 0.108 3.074 - 4TET H69 169 3.752 0.167 2.986 - 4TET H70 170 4.035 -0.078 3.029 - 4TET H71 171 3.834 -0.011 2.812 - 4TET H72 172 3.738 -0.035 3.040 - 4TET H73 173 3.844 -0.087 3.177 - 4TET H74 174 3.824 -0.194 3.031 - 4TET H75 175 3.870 0.337 2.758 - 4TET H76 176 3.889 0.204 2.575 - 5CAP C89 177 3.698 0.895 1.860 - 5CAP O9 178 3.720 0.998 1.957 - 5CAP H77 179 3.640 0.940 1.779 - 5CAP H78 180 3.644 0.807 1.895 - 5CAP H79 181 3.793 0.870 1.810 - 6CAP C90 182 4.342 -0.239 2.785 - 6CAP C91 183 4.217 -0.209 2.703 - 6CAP C92 184 4.162 -0.344 2.658 - 6CAP C93 185 4.257 -0.113 2.580 - 6CAP O10 186 4.126 -0.151 2.802 - 6CAP C94 187 4.008 -0.097 2.767 - 6CAP O11 188 3.962 -0.081 2.651 - 6CAP H80 189 4.331 -0.316 2.862 - 6CAP H81 190 4.371 -0.145 2.834 - 6CAP H82 191 4.422 -0.269 2.716 - 6CAP H83 192 4.232 -0.391 2.587 - 6CAP H84 193 4.067 -0.327 2.606 - 6CAP H85 194 4.143 -0.411 2.744 - 6CAP H86 195 4.173 -0.063 2.531 - 6CAP H87 196 4.319 -0.030 2.617 - 6CAP H88 197 4.314 -0.161 2.501 - 4.33370 4.33370 4.33370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132000.0 - 197 - 1TET C1 1 3.700 1.156 1.969 - 1TET O1 2 3.814 1.191 1.941 - 1TET C2 3 3.651 1.196 2.105 - 1TET C3 4 3.522 1.170 2.150 - 1TET C4 5 3.477 1.206 2.278 - 1TET C5 6 3.566 1.279 2.361 - 1TET C6 7 3.526 1.327 2.492 - 1TET C7 8 3.600 1.318 2.613 - 1TET C8 9 3.549 1.378 2.731 - 1TET C9 10 3.427 1.438 2.733 - 1TET O2 11 3.391 1.490 2.857 - 1TET C10 12 3.275 1.576 2.876 - 1TET C11 13 3.350 1.443 2.618 - 1TET C12 14 3.405 1.387 2.495 - 1TET C13 15 3.737 1.251 2.614 - 1TET C14 16 3.850 1.324 2.654 - 1TET C15 17 3.977 1.260 2.650 - 1TET C16 18 3.988 1.124 2.623 - 1TET C17 19 3.875 1.051 2.578 - 1TET C18 20 3.751 1.115 2.574 - 1TET C19 21 3.891 0.907 2.535 - 1TET N1 22 3.780 0.844 2.466 - 1TET C20 23 3.903 0.820 2.659 - 1TET C21 24 3.694 1.317 2.311 - 1TET C22 25 3.742 1.271 2.187 - 1TET H1 26 3.455 1.109 2.092 - 1TET H2 27 3.377 1.177 2.310 - 1TET H3 28 3.603 1.367 2.826 - 1TET H4 29 3.266 1.610 2.979 - 1TET H5 30 3.184 1.521 2.850 - 1TET H6 31 3.276 1.664 2.812 - 1TET H7 32 3.256 1.497 2.612 - 1TET H8 33 3.340 1.397 2.409 - 1TET H9 34 3.837 1.430 2.675 - 1TET H10 35 4.061 1.320 2.684 - 1TET H11 36 4.084 1.072 2.631 - 1TET H12 37 3.662 1.069 2.531 - 1TET H13 38 3.983 0.901 2.476 - 1TET H14 39 3.702 0.800 2.513 - 1TET H15 40 3.802 0.819 2.704 - 1TET H16 41 3.970 0.866 2.732 - 1TET H17 42 3.932 0.717 2.638 - 1TET H18 43 3.758 1.380 2.373 - 1TET H19 44 3.843 1.297 2.159 - 2TET C23 45 3.769 0.838 2.329 - 2TET O3 46 3.868 0.856 2.263 - 2TET C24 47 3.640 0.810 2.261 - 2TET C25 48 3.628 0.734 2.146 - 2TET C26 49 3.507 0.711 2.083 - 2TET C27 50 3.386 0.759 2.138 - 2TET C28 51 3.256 0.755 2.066 - 2TET C29 52 3.137 0.709 2.131 - 2TET C30 53 3.020 0.704 2.055 - 2TET C31 54 3.021 0.756 1.924 - 2TET O4 55 2.902 0.743 1.859 - 2TET C32 56 2.903 0.746 1.715 - 2TET C33 57 3.130 0.814 1.871 - 2TET C34 58 3.251 0.811 1.938 - 2TET C35 59 3.135 0.647 2.269 - 2TET C36 60 3.052 0.702 2.365 - 2TET C37 61 3.052 0.652 2.497 - 2TET C38 62 3.125 0.539 2.525 - 2TET C39 63 3.219 0.486 2.435 - 2TET C40 64 3.227 0.545 2.306 - 2TET C41 65 3.309 0.370 2.469 - 2TET N2 66 3.433 0.376 2.394 - 2TET C42 67 3.235 0.240 2.448 - 2TET C43 68 3.393 0.829 2.266 - 2TET C44 69 3.521 0.852 2.320 - 2TET H20 70 3.718 0.700 2.096 - 2TET H21 71 3.511 0.656 1.989 - 2TET H22 72 2.923 0.681 2.098 - 2TET H23 73 2.907 0.850 1.683 - 2TET H24 74 2.810 0.698 1.684 - 2TET H25 75 2.991 0.696 1.671 - 2TET H26 76 3.126 0.851 1.769 - 2TET H27 77 3.334 0.862 1.889 - 2TET H28 78 2.986 0.787 2.344 - 2TET H29 79 2.993 0.708 2.569 - 2TET H30 80 3.108 0.500 2.624 - 2TET H31 81 3.303 0.508 2.237 - 2TET H32 82 3.335 0.377 2.575 - 2TET H33 83 3.447 0.309 2.319 - 2TET H34 84 3.197 0.227 2.347 - 2TET H35 85 3.152 0.241 2.519 - 2TET H36 86 3.298 0.154 2.471 - 2TET H37 87 3.304 0.869 2.314 - 2TET H38 88 3.534 0.920 2.403 - 3TET C45 89 3.543 0.449 2.430 - 3TET O5 90 3.542 0.527 2.524 - 3TET C46 91 3.671 0.436 2.355 - 3TET C47 92 3.797 0.458 2.416 - 3TET C48 93 3.918 0.427 2.355 - 3TET C49 94 3.910 0.393 2.219 - 3TET C50 95 4.045 0.377 2.149 - 3TET C51 96 4.071 0.283 2.050 - 3TET C52 97 4.175 0.289 1.959 - 3TET C53 98 4.271 0.390 1.969 - 3TET O6 99 4.374 0.389 1.879 - 3TET C54 100 4.496 0.450 1.928 - 3TET C55 101 4.256 0.479 2.078 - 3TET C56 102 4.135 0.479 2.152 - 3TET C57 103 3.986 0.162 2.033 - 3TET C58 104 3.925 0.126 1.907 - 3TET C59 105 3.861 -0.001 1.895 - 3TET C60 106 3.845 -0.086 2.006 - 3TET C61 107 3.886 -0.048 2.134 - 3TET C62 108 3.957 0.072 2.142 - 3TET C63 109 3.864 -0.133 2.251 - 3TET N3 110 3.854 -0.049 2.368 - 3TET C64 111 3.963 -0.247 2.274 - 3TET C65 112 3.793 0.383 2.146 - 3TET C66 113 3.672 0.394 2.220 - 3TET H39 114 3.802 0.489 2.520 - 3TET H40 115 4.009 0.447 2.409 - 3TET H41 116 4.180 0.204 1.890 - 3TET H42 117 4.484 0.555 1.953 - 3TET H43 118 4.566 0.450 1.844 - 3TET H44 119 4.538 0.395 2.013 - 3TET H45 120 4.330 0.555 2.100 - 3TET H46 121 4.117 0.558 2.225 - 3TET H47 122 3.948 0.184 1.817 - 3TET H48 123 3.828 -0.039 1.799 - 3TET H49 124 3.791 -0.178 1.993 - 3TET H50 125 3.997 0.101 2.238 - 3TET H51 126 3.767 -0.173 2.219 - 3TET H52 127 3.938 -0.014 2.414 - 3TET H53 128 3.941 -0.289 2.372 - 3TET H54 129 4.066 -0.209 2.282 - 3TET H55 130 3.949 -0.321 2.195 - 3TET H56 131 3.798 0.358 2.040 - 3TET H57 132 3.578 0.391 2.168 - 4TET C67 133 3.734 -0.002 2.426 - 4TET O7 134 3.630 -0.052 2.381 - 4TET C68 135 3.744 0.091 2.542 - 4TET C69 136 3.630 0.159 2.586 - 4TET C70 137 3.628 0.243 2.695 - 4TET C71 138 3.745 0.259 2.769 - 4TET C72 139 3.754 0.348 2.886 - 4TET C73 140 3.804 0.312 3.019 - 4TET C74 141 3.812 0.417 3.110 - 4TET C75 142 3.780 0.546 3.078 - 4TET O8 143 3.801 0.642 3.174 - 4TET C76 144 3.822 0.784 3.147 - 4TET C77 145 3.730 0.578 2.948 - 4TET C78 146 3.718 0.478 2.860 - 4TET C79 147 3.862 0.174 3.047 - 4TET C80 148 3.985 0.166 3.118 - 4TET C81 149 4.040 0.032 3.140 - 4TET C82 150 3.970 -0.080 3.091 - 4TET C83 151 3.853 -0.070 3.016 - 4TET C84 152 3.798 0.058 3.001 - 4TET C85 153 3.788 -0.192 2.962 - 4TET N4 154 3.805 -0.185 2.813 - 4TET C86 155 3.633 -0.196 2.987 - 4TET C87 156 3.864 0.198 2.726 - 4TET C88 157 3.864 0.120 2.607 - 4TET H58 158 3.534 0.136 2.540 - 4TET H59 159 3.535 0.295 2.717 - 4TET H60 160 3.855 0.399 3.208 - 4TET H61 161 3.906 0.804 3.081 - 4TET H62 162 3.845 0.842 3.237 - 4TET H63 163 3.733 0.826 3.098 - 4TET H64 164 3.705 0.677 2.913 - 4TET H65 165 3.677 0.501 2.762 - 4TET H66 166 4.037 0.256 3.152 - 4TET H67 167 4.129 0.026 3.202 - 4TET H68 168 4.007 -0.181 3.111 - 4TET H69 169 3.706 0.078 2.948 - 4TET H70 170 3.833 -0.280 3.010 - 4TET H71 171 3.741 -0.128 2.758 - 4TET H72 172 3.580 -0.109 2.945 - 4TET H73 173 3.616 -0.194 3.095 - 4TET H74 174 3.589 -0.286 2.942 - 4TET H75 175 3.952 0.216 2.786 - 4TET H76 176 3.960 0.081 2.575 - 5CAP C89 177 3.675 1.040 1.765 - 5CAP O9 178 3.623 1.066 1.896 - 5CAP H77 179 3.601 0.990 1.702 - 5CAP H78 180 3.764 0.978 1.780 - 5CAP H79 181 3.702 1.135 1.719 - 6CAP C90 182 4.234 -0.386 2.869 - 6CAP C91 183 4.148 -0.318 2.759 - 6CAP C92 184 4.145 -0.413 2.641 - 6CAP C93 185 4.213 -0.186 2.717 - 6CAP O10 186 4.016 -0.300 2.806 - 6CAP C94 187 3.912 -0.228 2.742 - 6CAP O11 188 3.911 -0.203 2.622 - 6CAP H80 189 4.174 -0.470 2.903 - 6CAP H81 190 4.246 -0.325 2.960 - 6CAP H82 191 4.330 -0.424 2.836 - 6CAP H83 192 4.090 -0.507 2.658 - 6CAP H84 193 4.245 -0.436 2.603 - 6CAP H85 194 4.095 -0.360 2.561 - 6CAP H86 195 4.211 -0.108 2.794 - 6CAP H87 196 4.320 -0.209 2.711 - 6CAP H88 197 4.178 -0.139 2.626 - 4.32826 4.32826 4.32826 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136000.0 - 197 - 1TET C1 1 3.527 1.130 2.156 - 1TET O1 2 3.601 1.151 2.065 - 1TET C2 3 3.583 1.153 2.294 - 1TET C3 4 3.503 1.129 2.410 - 1TET C4 5 3.551 1.156 2.536 - 1TET C5 6 3.683 1.215 2.555 - 1TET C6 7 3.740 1.238 2.693 - 1TET C7 8 3.880 1.232 2.724 - 1TET C8 9 3.922 1.271 2.849 - 1TET C9 10 3.839 1.317 2.946 - 1TET O2 11 3.905 1.353 3.064 - 1TET C10 12 3.825 1.370 3.184 - 1TET C11 13 3.705 1.320 2.925 - 1TET C12 14 3.655 1.278 2.803 - 1TET C13 15 3.984 1.162 2.636 - 1TET C14 16 4.111 1.222 2.606 - 1TET C15 17 4.197 1.160 2.527 - 1TET C16 18 4.175 1.027 2.474 - 1TET C17 19 4.054 0.959 2.515 - 1TET C18 20 3.960 1.026 2.596 - 1TET C19 21 4.039 0.818 2.472 - 1TET N1 22 3.918 0.806 2.397 - 1TET C20 23 4.030 0.722 2.591 - 1TET C21 24 3.759 1.239 2.439 - 1TET C22 25 3.710 1.208 2.314 - 1TET H1 26 3.404 1.089 2.393 - 1TET H2 27 3.492 1.121 2.620 - 1TET H3 28 4.028 1.279 2.871 - 1TET H4 29 3.770 1.465 3.180 - 1TET H5 30 3.894 1.381 3.268 - 1TET H6 31 3.761 1.284 3.203 - 1TET H7 32 3.631 1.351 2.999 - 1TET H8 33 3.547 1.276 2.793 - 1TET H9 34 4.143 1.319 2.642 - 1TET H10 35 4.296 1.201 2.508 - 1TET H11 36 4.256 0.981 2.419 - 1TET H12 37 3.873 0.969 2.630 - 1TET H13 38 4.124 0.785 2.413 - 1TET H14 39 3.841 0.858 2.440 - 1TET H15 40 3.932 0.739 2.637 - 1TET H16 41 4.098 0.746 2.673 - 1TET H17 42 4.040 0.616 2.564 - 1TET H18 43 3.853 1.291 2.456 - 1TET H19 44 3.782 1.233 2.235 - 2TET C23 45 3.882 0.719 2.295 - 2TET O3 46 3.973 0.657 2.240 - 2TET C24 47 3.741 0.718 2.238 - 2TET C25 48 3.714 0.646 2.122 - 2TET C26 49 3.589 0.645 2.068 - 2TET C27 50 3.484 0.716 2.131 - 2TET C28 51 3.355 0.725 2.062 - 2TET C29 52 3.225 0.715 2.127 - 2TET C30 53 3.114 0.737 2.047 - 2TET C31 54 3.116 0.771 1.910 - 2TET O4 55 2.990 0.794 1.852 - 2TET C32 56 2.986 0.791 1.710 - 2TET C33 57 3.241 0.794 1.857 - 2TET C34 58 3.355 0.764 1.924 - 2TET C35 59 3.207 0.681 2.270 - 2TET C36 60 3.118 0.753 2.355 - 2TET C37 61 3.098 0.712 2.485 - 2TET C38 62 3.159 0.598 2.535 - 2TET C39 63 3.251 0.528 2.455 - 2TET C40 64 3.280 0.573 2.323 - 2TET C41 65 3.324 0.409 2.520 - 2TET N2 66 3.427 0.358 2.434 - 2TET C42 67 3.234 0.293 2.549 - 2TET C43 68 3.511 0.790 2.247 - 2TET C44 69 3.641 0.786 2.309 - 2TET H20 70 3.781 0.575 2.075 - 2TET H21 71 3.578 0.591 1.975 - 2TET H22 72 3.016 0.729 2.090 - 2TET H23 73 2.884 0.773 1.676 - 2TET H24 74 3.047 0.711 1.666 - 2TET H25 75 3.018 0.887 1.670 - 2TET H26 76 3.245 0.825 1.753 - 2TET H27 77 3.453 0.788 1.885 - 2TET H28 78 3.075 0.841 2.309 - 2TET H29 79 3.039 0.766 2.558 - 2TET H30 80 3.138 0.571 2.639 - 2TET H31 81 3.349 0.521 2.256 - 2TET H32 82 3.370 0.443 2.614 - 2TET H33 83 3.398 0.286 2.367 - 2TET H34 84 3.184 0.258 2.457 - 2TET H35 85 3.154 0.319 2.619 - 2TET H36 86 3.296 0.214 2.591 - 2TET H37 87 3.431 0.847 2.293 - 2TET H38 88 3.650 0.843 2.400 - 3TET C45 89 3.554 0.405 2.416 - 3TET O5 90 3.591 0.491 2.500 - 3TET C46 91 3.639 0.355 2.313 - 3TET C47 92 3.775 0.380 2.324 - 3TET C48 93 3.857 0.329 2.227 - 3TET C49 94 3.806 0.259 2.115 - 3TET C50 95 3.898 0.228 1.999 - 3TET C51 96 3.916 0.097 1.956 - 3TET C52 97 4.006 0.073 1.850 - 3TET C53 98 4.066 0.180 1.779 - 3TET O6 99 4.142 0.146 1.670 - 3TET C54 100 4.218 0.247 1.607 - 3TET C55 101 4.048 0.309 1.829 - 3TET C56 102 3.964 0.332 1.938 - 3TET C57 103 3.855 -0.026 2.009 - 3TET C58 104 3.777 -0.114 1.929 - 3TET C59 105 3.738 -0.241 1.981 - 3TET C60 106 3.758 -0.267 2.115 - 3TET C61 107 3.814 -0.176 2.198 - 3TET C62 108 3.877 -0.058 2.146 - 3TET C63 109 3.849 -0.212 2.343 - 3TET N3 110 3.797 -0.105 2.426 - 3TET C64 111 3.998 -0.235 2.373 - 3TET C65 112 3.672 0.237 2.105 - 3TET C66 113 3.588 0.281 2.203 - 3TET H39 114 3.811 0.443 2.405 - 3TET H40 115 3.964 0.345 2.238 - 3TET H41 116 4.021 -0.030 1.820 - 3TET H42 117 4.308 0.270 1.663 - 3TET H43 118 4.159 0.339 1.590 - 3TET H44 119 4.250 0.202 1.513 - 3TET H45 120 4.097 0.397 1.786 - 3TET H46 121 3.949 0.433 1.975 - 3TET H47 122 3.752 -0.084 1.828 - 3TET H48 123 3.701 -0.317 1.913 - 3TET H49 124 3.721 -0.360 2.157 - 3TET H50 125 3.936 0.009 2.206 - 3TET H51 126 3.806 -0.309 2.367 - 3TET H52 127 3.869 -0.061 2.485 - 3TET H53 128 4.048 -0.293 2.294 - 3TET H54 129 4.002 -0.280 2.472 - 3TET H55 130 4.048 -0.138 2.383 - 3TET H56 131 3.640 0.188 2.014 - 3TET H57 132 3.483 0.256 2.197 - 4TET C67 133 3.663 -0.095 2.460 - 4TET O7 134 3.580 -0.174 2.417 - 4TET C68 135 3.624 0.003 2.567 - 4TET C69 136 3.513 -0.021 2.649 - 4TET C70 137 3.482 0.065 2.748 - 4TET C71 138 3.544 0.190 2.764 - 4TET C72 139 3.498 0.284 2.871 - 4TET C73 140 3.583 0.364 2.953 - 4TET C74 141 3.523 0.435 3.054 - 4TET C75 142 3.388 0.437 3.080 - 4TET O8 143 3.349 0.513 3.183 - 4TET C76 144 3.210 0.513 3.219 - 4TET C77 145 3.305 0.372 2.991 - 4TET C78 146 3.354 0.291 2.891 - 4TET C79 147 3.727 0.363 2.947 - 4TET C80 148 3.802 0.482 2.937 - 4TET C81 149 3.940 0.473 2.929 - 4TET C82 150 4.012 0.350 2.942 - 4TET C83 151 3.940 0.226 2.941 - 4TET C84 152 3.798 0.241 2.941 - 4TET C85 153 4.021 0.098 2.936 - 4TET N4 154 3.996 0.023 2.815 - 4TET C86 155 3.999 0.003 3.050 - 4TET C87 156 3.651 0.215 2.680 - 4TET C88 157 3.697 0.125 2.585 - 4TET H58 158 3.444 -0.103 2.639 - 4TET H59 159 3.393 0.041 2.807 - 4TET H60 160 3.589 0.489 3.121 - 4TET H61 161 3.167 0.413 3.213 - 4TET H62 162 3.152 0.582 3.156 - 4TET H63 163 3.191 0.552 3.319 - 4TET H64 164 3.197 0.362 2.999 - 4TET H65 165 3.285 0.234 2.829 - 4TET H66 166 3.753 0.578 2.928 - 4TET H67 167 4.004 0.559 2.904 - 4TET H68 168 4.120 0.349 2.936 - 4TET H69 169 3.745 0.147 2.954 - 4TET H70 170 4.126 0.126 2.944 - 4TET H71 171 3.898 0.019 2.789 - 4TET H72 172 4.021 0.043 3.150 - 4TET H73 173 4.073 -0.077 3.045 - 4TET H74 174 3.898 -0.038 3.042 - 4TET H75 175 3.718 0.300 2.696 - 4TET H76 176 3.787 0.145 2.529 - 5CAP C89 177 3.332 1.072 2.018 - 5CAP O9 178 3.396 1.093 2.145 - 5CAP H77 179 3.241 1.012 2.032 - 5CAP H78 180 3.399 1.019 1.949 - 5CAP H79 181 3.303 1.163 1.965 - 6CAP C90 182 4.284 0.333 2.621 - 6CAP C91 183 4.197 0.217 2.573 - 6CAP C92 184 4.269 0.125 2.480 - 6CAP C93 185 4.070 0.277 2.519 - 6CAP O10 186 4.174 0.135 2.692 - 6CAP C94 187 4.069 0.049 2.700 - 6CAP O11 188 4.029 -0.022 2.608 - 6CAP H80 189 4.303 0.414 2.549 - 6CAP H81 190 4.380 0.288 2.650 - 6CAP H82 191 4.244 0.379 2.711 - 6CAP H83 192 4.364 0.097 2.527 - 6CAP H84 193 4.289 0.170 2.382 - 6CAP H85 194 4.211 0.039 2.448 - 6CAP H86 195 4.014 0.325 2.599 - 6CAP H87 196 4.092 0.353 2.445 - 6CAP H88 197 4.002 0.207 2.470 - 4.33157 4.33157 4.33157 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148000.0 - 197 - 1TET C1 1 3.288 1.169 2.261 - 1TET O1 2 3.168 1.165 2.294 - 1TET C2 3 3.395 1.201 2.366 - 1TET C3 4 3.354 1.198 2.500 - 1TET C4 5 3.446 1.235 2.603 - 1TET C5 6 3.576 1.262 2.567 - 1TET C6 7 3.671 1.296 2.674 - 1TET C7 8 3.802 1.242 2.685 - 1TET C8 9 3.885 1.294 2.789 - 1TET C9 10 3.842 1.388 2.882 - 1TET O2 11 3.901 1.435 2.995 - 1TET C10 12 4.020 1.365 3.030 - 1TET C11 13 3.716 1.427 2.876 - 1TET C12 14 3.626 1.384 2.779 - 1TET C13 15 3.871 1.149 2.587 - 1TET C14 16 3.989 1.195 2.518 - 1TET C15 17 4.066 1.112 2.444 - 1TET C16 18 4.027 0.981 2.432 - 1TET C17 19 3.904 0.936 2.481 - 1TET C18 20 3.830 1.018 2.560 - 1TET C19 21 3.859 0.793 2.464 - 1TET N1 22 3.731 0.781 2.391 - 1TET C20 23 3.856 0.716 2.606 - 1TET C21 24 3.617 1.258 2.438 - 1TET C22 25 3.528 1.233 2.337 - 1TET H1 26 3.253 1.172 2.528 - 1TET H2 27 3.410 1.234 2.705 - 1TET H3 28 3.982 1.248 2.809 - 1TET H4 29 4.056 1.399 3.127 - 1TET H5 30 4.103 1.375 2.959 - 1TET H6 31 4.001 1.259 3.047 - 1TET H7 32 3.681 1.492 2.955 - 1TET H8 33 3.523 1.416 2.787 - 1TET H9 34 4.004 1.302 2.530 - 1TET H10 35 4.160 1.151 2.408 - 1TET H11 36 4.105 0.922 2.385 - 1TET H12 37 3.740 0.988 2.614 - 1TET H13 38 3.940 0.745 2.409 - 1TET H14 39 3.649 0.776 2.450 - 1TET H15 40 3.945 0.729 2.666 - 1TET H16 41 3.848 0.607 2.594 - 1TET H17 42 3.772 0.758 2.663 - 1TET H18 43 3.720 1.281 2.409 - 1TET H19 44 3.562 1.228 2.234 - 2TET C23 45 3.711 0.738 2.265 - 2TET O3 46 3.814 0.733 2.196 - 2TET C24 47 3.580 0.741 2.196 - 2TET C25 48 3.557 0.679 2.074 - 2TET C26 49 3.426 0.679 2.013 - 2TET C27 50 3.320 0.751 2.066 - 2TET C28 51 3.186 0.748 2.007 - 2TET C29 52 3.080 0.678 2.071 - 2TET C30 53 2.962 0.659 2.002 - 2TET C31 54 2.948 0.698 1.871 - 2TET O4 55 2.832 0.669 1.806 - 2TET C32 56 2.787 0.731 1.686 - 2TET C33 57 3.057 0.753 1.802 - 2TET C34 58 3.177 0.779 1.871 - 2TET C35 59 3.085 0.626 2.211 - 2TET C36 60 2.976 0.655 2.298 - 2TET C37 61 2.972 0.603 2.425 - 2TET C38 62 3.072 0.515 2.465 - 2TET C39 63 3.180 0.487 2.386 - 2TET C40 64 3.190 0.542 2.256 - 2TET C41 65 3.288 0.387 2.432 - 2TET N2 66 3.399 0.373 2.338 - 2TET C42 67 3.234 0.248 2.445 - 2TET C43 68 3.344 0.813 2.189 - 2TET C44 69 3.471 0.817 2.251 - 2TET H20 70 3.640 0.633 2.019 - 2TET H21 71 3.413 0.627 1.917 - 2TET H22 72 2.875 0.611 2.046 - 2TET H23 73 2.685 0.704 1.659 - 2TET H24 74 2.856 0.703 1.606 - 2TET H25 75 2.802 0.839 1.702 - 2TET H26 76 3.048 0.779 1.697 - 2TET H27 77 3.265 0.813 1.816 - 2TET H28 78 2.897 0.712 2.249 - 2TET H29 79 2.885 0.616 2.487 - 2TET H30 80 3.067 0.464 2.560 - 2TET H31 81 3.276 0.521 2.192 - 2TET H32 82 3.315 0.418 2.533 - 2TET H33 83 3.406 0.289 2.282 - 2TET H34 84 3.200 0.218 2.346 - 2TET H35 85 3.150 0.245 2.515 - 2TET H36 86 3.312 0.179 2.479 - 2TET H37 87 3.264 0.864 2.242 - 2TET H38 88 3.487 0.879 2.339 - 3TET C45 89 3.514 0.441 2.357 - 3TET O5 90 3.534 0.514 2.454 - 3TET C46 91 3.627 0.409 2.268 - 3TET C47 92 3.757 0.428 2.297 - 3TET C48 93 3.865 0.389 2.216 - 3TET C49 94 3.838 0.332 2.094 - 3TET C50 95 3.948 0.296 2.008 - 3TET C51 96 3.980 0.168 1.970 - 3TET C52 97 4.097 0.142 1.892 - 3TET C53 98 4.176 0.248 1.846 - 3TET O6 99 4.283 0.214 1.766 - 3TET C54 100 4.389 0.305 1.735 - 3TET C55 101 4.141 0.376 1.879 - 3TET C56 102 4.029 0.401 1.960 - 3TET C57 103 3.904 0.047 2.009 - 3TET C58 104 3.889 -0.065 1.924 - 3TET C59 105 3.822 -0.183 1.956 - 3TET C60 106 3.764 -0.187 2.081 - 3TET C61 107 3.786 -0.086 2.176 - 3TET C62 108 3.850 0.029 2.138 - 3TET C63 109 3.732 -0.103 2.315 - 3TET N3 110 3.759 0.011 2.403 - 3TET C64 111 3.781 -0.232 2.383 - 3TET C65 112 3.703 0.310 2.061 - 3TET C66 113 3.600 0.347 2.137 - 3TET H39 114 3.794 0.476 2.388 - 3TET H40 115 3.966 0.403 2.252 - 3TET H41 116 4.128 0.045 1.855 - 3TET H42 117 4.367 0.410 1.715 - 3TET H43 118 4.438 0.277 1.640 - 3TET H44 119 4.467 0.310 1.811 - 3TET H45 120 4.197 0.459 1.836 - 3TET H46 121 4.002 0.503 1.981 - 3TET H47 122 3.936 -0.053 1.827 - 3TET H48 123 3.822 -0.269 1.888 - 3TET H49 124 3.717 -0.280 2.112 - 3TET H50 125 3.864 0.110 2.210 - 3TET H51 126 3.623 -0.116 2.300 - 3TET H52 127 3.848 0.005 2.451 - 3TET H53 128 3.760 -0.325 2.329 - 3TET H54 129 3.731 -0.238 2.480 - 3TET H55 130 3.888 -0.219 2.397 - 3TET H56 131 3.680 0.272 1.963 - 3TET H57 132 3.498 0.335 2.105 - 4TET C67 133 3.669 0.102 2.456 - 4TET O7 134 3.556 0.095 2.406 - 4TET C68 135 3.700 0.191 2.575 - 4TET C69 136 3.593 0.243 2.662 - 4TET C70 137 3.617 0.325 2.770 - 4TET C71 138 3.753 0.359 2.807 - 4TET C72 139 3.791 0.440 2.926 - 4TET C73 140 3.896 0.414 3.015 - 4TET C74 141 3.916 0.506 3.123 - 4TET C75 142 3.850 0.624 3.133 - 4TET O8 143 3.879 0.702 3.242 - 4TET C76 144 3.835 0.838 3.235 - 4TET C77 145 3.747 0.653 3.035 - 4TET C78 146 3.715 0.558 2.935 - 4TET C79 147 3.973 0.288 3.011 - 4TET C80 148 4.104 0.295 3.057 - 4TET C81 149 4.183 0.182 3.084 - 4TET C82 150 4.123 0.055 3.058 - 4TET C83 151 3.998 0.047 2.999 - 4TET C84 152 3.920 0.166 2.978 - 4TET C85 153 3.944 -0.087 2.961 - 4TET N4 154 3.912 -0.103 2.820 - 4TET C86 155 3.821 -0.119 3.047 - 4TET C87 156 3.854 0.309 2.718 - 4TET C88 157 3.828 0.232 2.607 - 4TET H58 158 3.490 0.219 2.640 - 4TET H59 159 3.536 0.373 2.823 - 4TET H60 160 3.985 0.482 3.203 - 4TET H61 161 3.870 0.891 3.145 - 4TET H62 162 3.883 0.888 3.320 - 4TET H63 163 3.726 0.844 3.241 - 4TET H64 164 3.685 0.741 3.046 - 4TET H65 165 3.635 0.574 2.864 - 4TET H66 166 4.141 0.396 3.073 - 4TET H67 167 4.284 0.202 3.119 - 4TET H68 168 4.184 -0.031 3.077 - 4TET H69 169 3.820 0.142 2.942 - 4TET H70 170 4.015 -0.167 2.982 - 4TET H71 171 3.829 -0.052 2.789 - 4TET H72 172 3.815 -0.228 3.058 - 4TET H73 173 3.736 -0.067 3.002 - 4TET H74 174 3.834 -0.079 3.148 - 4TET H75 175 3.958 0.327 2.743 - 4TET H76 176 3.913 0.198 2.548 - 5CAP C89 177 3.244 1.131 2.029 - 5CAP O9 178 3.339 1.153 2.134 - 5CAP H77 179 3.310 1.136 1.943 - 5CAP H78 180 3.164 1.205 2.026 - 5CAP H79 181 3.202 1.030 2.047 - 6CAP C90 182 4.241 0.048 2.640 - 6CAP C91 183 4.237 -0.107 2.666 - 6CAP C92 184 4.354 -0.149 2.748 - 6CAP C93 185 4.234 -0.175 2.527 - 6CAP O10 186 4.124 -0.145 2.749 - 6CAP C94 187 3.997 -0.116 2.719 - 6CAP O11 188 3.955 -0.076 2.616 - 6CAP H80 189 4.160 0.078 2.574 - 6CAP H81 190 4.334 0.064 2.585 - 6CAP H82 191 4.245 0.100 2.736 - 6CAP H83 192 4.449 -0.117 2.703 - 6CAP H84 193 4.361 -0.257 2.757 - 6CAP H85 194 4.352 -0.103 2.848 - 6CAP H86 195 4.173 -0.119 2.456 - 6CAP H87 196 4.336 -0.187 2.488 - 6CAP H88 197 4.196 -0.276 2.542 - 4.34335 4.34335 4.34335 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150000.0 - 197 - 1TET C1 1 3.148 1.247 2.390 - 1TET O1 2 3.074 1.253 2.490 - 1TET C2 3 3.274 1.319 2.392 - 1TET C3 4 3.378 1.288 2.301 - 1TET C4 5 3.504 1.350 2.315 - 1TET C5 6 3.525 1.444 2.417 - 1TET C6 7 3.651 1.507 2.427 - 1TET C7 8 3.773 1.441 2.462 - 1TET C8 9 3.898 1.509 2.471 - 1TET C9 10 3.907 1.648 2.453 - 1TET O2 11 4.028 1.712 2.458 - 1TET C10 12 4.028 1.852 2.437 - 1TET C11 13 3.783 1.713 2.424 - 1TET C12 14 3.663 1.644 2.414 - 1TET C13 15 3.774 1.293 2.492 - 1TET C14 16 3.737 1.263 2.622 - 1TET C15 17 3.732 1.129 2.658 - 1TET C16 18 3.757 1.030 2.567 - 1TET C17 19 3.797 1.060 2.436 - 1TET C18 20 3.803 1.196 2.399 - 1TET C19 21 3.837 0.957 2.335 - 1TET N1 22 3.722 0.887 2.286 - 1TET C20 23 3.953 0.859 2.377 - 1TET C21 24 3.417 1.484 2.496 - 1TET C22 25 3.298 1.418 2.489 - 1TET H1 26 3.360 1.218 2.220 - 1TET H2 27 3.581 1.323 2.243 - 1TET H3 28 3.982 1.444 2.495 - 1TET H4 29 3.959 1.896 2.510 - 1TET H5 30 3.998 1.883 2.337 - 1TET H6 31 4.130 1.893 2.439 - 1TET H7 32 3.776 1.819 2.399 - 1TET H8 33 3.577 1.707 2.394 - 1TET H9 34 3.719 1.338 2.699 - 1TET H10 35 3.698 1.101 2.758 - 1TET H11 36 3.747 0.928 2.602 - 1TET H12 37 3.826 1.222 2.296 - 1TET H13 38 3.881 1.010 2.250 - 1TET H14 39 3.657 0.851 2.356 - 1TET H15 40 4.050 0.911 2.375 - 1TET H16 41 3.978 0.781 2.304 - 1TET H17 42 3.942 0.814 2.477 - 1TET H18 43 3.438 1.554 2.575 - 1TET H19 44 3.224 1.438 2.566 - 2TET C23 45 3.692 0.858 2.156 - 2TET O3 46 3.771 0.885 2.067 - 2TET C24 47 3.567 0.783 2.138 - 2TET C25 48 3.451 0.821 2.207 - 2TET C26 49 3.329 0.758 2.175 - 2TET C27 50 3.321 0.660 2.070 - 2TET C28 51 3.186 0.593 2.033 - 2TET C29 52 3.089 0.558 2.130 - 2TET C30 53 2.974 0.487 2.084 - 2TET C31 54 2.950 0.464 1.948 - 2TET O4 55 2.830 0.396 1.918 - 2TET C32 56 2.821 0.345 1.785 - 2TET C33 57 3.041 0.520 1.853 - 2TET C34 58 3.159 0.577 1.894 - 2TET C35 59 3.104 0.572 2.277 - 2TET C36 60 3.006 0.634 2.345 - 2TET C37 61 3.017 0.671 2.476 - 2TET C38 62 3.128 0.633 2.549 - 2TET C39 63 3.231 0.555 2.485 - 2TET C40 64 3.220 0.530 2.346 - 2TET C41 65 3.337 0.505 2.575 - 2TET N2 66 3.460 0.478 2.494 - 2TET C42 67 3.298 0.371 2.621 - 2TET C43 68 3.434 0.626 1.999 - 2TET C44 69 3.562 0.690 2.033 - 2TET H20 70 3.459 0.897 2.284 - 2TET H21 71 3.237 0.779 2.227 - 2TET H22 72 2.902 0.448 2.155 - 2TET H23 73 2.775 0.426 1.728 - 2TET H24 74 2.755 0.257 1.790 - 2TET H25 75 2.914 0.317 1.736 - 2TET H26 76 3.019 0.514 1.748 - 2TET H27 77 3.217 0.621 1.814 - 2TET H28 78 2.914 0.664 2.296 - 2TET H29 79 2.948 0.737 2.529 - 2TET H30 80 3.117 0.649 2.655 - 2TET H31 81 3.286 0.466 2.288 - 2TET H32 82 3.353 0.567 2.663 - 2TET H33 83 3.489 0.383 2.467 - 2TET H34 84 3.272 0.304 2.540 - 2TET H35 85 3.221 0.374 2.698 - 2TET H36 86 3.381 0.320 2.672 - 2TET H37 87 3.424 0.563 1.911 - 2TET H38 88 3.656 0.665 1.987 - 3TET C45 89 3.567 0.563 2.483 - 3TET O5 90 3.577 0.663 2.548 - 3TET C46 91 3.682 0.522 2.401 - 3TET C47 92 3.816 0.530 2.450 - 3TET C48 93 3.922 0.505 2.366 - 3TET C49 94 3.903 0.456 2.235 - 3TET C50 95 4.021 0.420 2.153 - 3TET C51 96 4.027 0.308 2.071 - 3TET C52 97 4.146 0.282 2.000 - 3TET C53 98 4.257 0.369 2.006 - 3TET O6 99 4.377 0.336 1.941 - 3TET C54 100 4.484 0.427 1.950 - 3TET C55 101 4.251 0.479 2.088 - 3TET C56 102 4.132 0.506 2.159 - 3TET C57 103 3.921 0.203 2.057 - 3TET C58 104 3.861 0.174 1.939 - 3TET C59 105 3.750 0.084 1.937 - 3TET C60 106 3.699 0.041 2.051 - 3TET C61 107 3.763 0.058 2.171 - 3TET C62 108 3.870 0.146 2.173 - 3TET C63 109 3.703 -0.010 2.294 - 3TET N3 110 3.742 0.037 2.420 - 3TET C64 111 3.746 -0.162 2.300 - 3TET C65 112 3.773 0.448 2.186 - 3TET C66 113 3.661 0.472 2.273 - 3TET H39 114 3.828 0.562 2.552 - 3TET H40 115 4.017 0.520 2.418 - 3TET H41 116 4.158 0.192 1.941 - 3TET H42 117 4.532 0.414 2.048 - 3TET H43 118 4.457 0.529 1.920 - 3TET H44 119 4.565 0.392 1.887 - 3TET H45 120 4.338 0.537 2.118 - 3TET H46 121 4.137 0.595 2.220 - 3TET H47 122 3.900 0.215 1.847 - 3TET H48 123 3.695 0.057 1.849 - 3TET H49 124 3.609 -0.018 2.048 - 3TET H50 125 3.914 0.184 2.265 - 3TET H51 126 3.594 -0.003 2.279 - 3TET H52 127 3.821 -0.014 2.460 - 3TET H53 128 3.718 -0.211 2.393 - 3TET H54 129 3.854 -0.172 2.290 - 3TET H55 130 3.702 -0.217 2.216 - 3TET H56 131 3.749 0.413 2.086 - 3TET H57 132 3.556 0.467 2.244 - 4TET C67 133 3.677 0.129 2.495 - 4TET O7 134 3.572 0.181 2.460 - 4TET C68 135 3.745 0.179 2.619 - 4TET C69 136 3.684 0.272 2.705 - 4TET C70 137 3.746 0.324 2.823 - 4TET C71 138 3.873 0.279 2.852 - 4TET C72 139 3.938 0.314 2.985 - 4TET C73 140 4.022 0.232 3.068 - 4TET C74 141 4.097 0.288 3.174 - 4TET C75 142 4.077 0.422 3.212 - 4TET O8 143 4.136 0.488 3.306 - 4TET C76 144 4.252 0.426 3.372 - 4TET C77 145 3.988 0.493 3.139 - 4TET C78 146 3.921 0.445 3.027 - 4TET C79 147 4.045 0.087 3.045 - 4TET C80 148 4.181 0.043 3.032 - 4TET C81 149 4.207 -0.090 2.988 - 4TET C82 150 4.099 -0.175 2.977 - 4TET C83 151 3.968 -0.130 2.982 - 4TET C84 152 3.939 -0.000 3.017 - 4TET C85 153 3.862 -0.231 2.938 - 4TET N4 154 3.823 -0.191 2.800 - 4TET C86 155 3.734 -0.216 3.022 - 4TET C87 156 3.939 0.191 2.764 - 4TET C88 157 3.882 0.147 2.649 - 4TET H58 158 3.580 0.303 2.700 - 4TET H59 159 3.688 0.390 2.887 - 4TET H60 160 4.177 0.235 3.224 - 4TET H61 161 4.231 0.334 3.426 - 4TET H62 162 4.283 0.492 3.454 - 4TET H63 163 4.334 0.418 3.301 - 4TET H64 164 3.969 0.593 3.173 - 4TET H65 165 3.843 0.505 2.982 - 4TET H66 166 4.263 0.111 3.054 - 4TET H67 167 4.305 -0.135 2.994 - 4TET H68 168 4.125 -0.274 2.940 - 4TET H69 169 3.835 0.033 3.013 - 4TET H70 170 3.897 -0.334 2.941 - 4TET H71 171 3.792 -0.094 2.785 - 4TET H72 172 3.667 -0.299 2.993 - 4TET H73 173 3.688 -0.120 2.997 - 4TET H74 174 3.757 -0.222 3.128 - 4TET H75 175 4.042 0.162 2.781 - 4TET H76 176 3.933 0.081 2.580 - 5CAP C89 177 3.053 1.053 2.304 - 5CAP O9 178 3.128 1.173 2.278 - 5CAP H77 179 2.959 1.066 2.249 - 5CAP H78 180 3.042 1.039 2.412 - 5CAP H79 181 3.116 0.977 2.259 - 6CAP C90 182 4.170 -0.465 2.623 - 6CAP C91 183 4.044 -0.386 2.568 - 6CAP C92 184 3.947 -0.466 2.470 - 6CAP C93 185 4.108 -0.267 2.490 - 6CAP O10 186 3.971 -0.352 2.691 - 6CAP C94 187 3.885 -0.243 2.690 - 6CAP O11 188 3.844 -0.186 2.594 - 6CAP H80 189 4.227 -0.509 2.541 - 6CAP H81 190 4.149 -0.538 2.702 - 6CAP H82 191 4.240 -0.388 2.656 - 6CAP H83 192 3.992 -0.484 2.371 - 6CAP H84 193 3.850 -0.415 2.464 - 6CAP H85 194 3.916 -0.560 2.515 - 6CAP H86 195 4.144 -0.190 2.558 - 6CAP H87 196 4.189 -0.306 2.428 - 6CAP H88 197 4.042 -0.217 2.418 - 4.33310 4.33310 4.33310 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154000.0 - 197 - 1TET C1 1 3.471 1.611 2.419 - 1TET O1 2 3.449 1.716 2.470 - 1TET C2 3 3.602 1.545 2.452 - 1TET C3 4 3.646 1.421 2.403 - 1TET C4 5 3.767 1.358 2.449 - 1TET C5 6 3.852 1.414 2.536 - 1TET C6 7 3.975 1.344 2.583 - 1TET C7 8 3.982 1.210 2.618 - 1TET C8 9 4.105 1.151 2.654 - 1TET C9 10 4.224 1.220 2.660 - 1TET O2 11 4.334 1.150 2.710 - 1TET C10 12 4.449 1.232 2.745 - 1TET C11 13 4.214 1.360 2.629 - 1TET C12 14 4.097 1.416 2.589 - 1TET C13 15 3.865 1.116 2.646 - 1TET C14 16 3.750 1.159 2.720 - 1TET C15 17 3.650 1.069 2.747 - 1TET C16 18 3.653 0.939 2.704 - 1TET C17 19 3.766 0.887 2.630 - 1TET C18 20 3.869 0.982 2.600 - 1TET C19 21 3.766 0.748 2.569 - 1TET N1 22 3.641 0.726 2.490 - 1TET C20 23 3.780 0.646 2.672 - 1TET C21 24 3.814 1.539 2.594 - 1TET C22 25 3.695 1.605 2.546 - 1TET H1 26 3.588 1.356 2.339 - 1TET H2 27 3.801 1.265 2.401 - 1TET H3 28 4.099 1.048 2.688 - 1TET H4 29 4.536 1.180 2.787 - 1TET H5 30 4.425 1.309 2.818 - 1TET H6 31 4.491 1.282 2.657 - 1TET H7 32 4.301 1.423 2.634 - 1TET H8 33 4.111 1.519 2.555 - 1TET H9 34 3.746 1.258 2.766 - 1TET H10 35 3.560 1.105 2.796 - 1TET H11 36 3.572 0.872 2.731 - 1TET H12 37 3.956 0.942 2.548 - 1TET H13 38 3.854 0.735 2.506 - 1TET H14 39 3.568 0.664 2.526 - 1TET H15 40 3.861 0.672 2.740 - 1TET H16 41 3.812 0.551 2.629 - 1TET H17 42 3.688 0.629 2.728 - 1TET H18 43 3.877 1.583 2.672 - 1TET H19 44 3.662 1.696 2.595 - 2TET C23 45 3.634 0.745 2.353 - 2TET O3 46 3.732 0.775 2.293 - 2TET C24 47 3.513 0.715 2.276 - 2TET C25 48 3.393 0.733 2.335 - 2TET C26 49 3.274 0.715 2.264 - 2TET C27 50 3.275 0.676 2.132 - 2TET C28 51 3.154 0.657 2.050 - 2TET C29 52 3.042 0.586 2.085 - 2TET C30 53 2.934 0.581 2.000 - 2TET C31 54 2.933 0.637 1.867 - 2TET O4 55 2.826 0.617 1.784 - 2TET C32 56 2.847 0.617 1.645 - 2TET C33 57 3.053 0.698 1.825 - 2TET C34 58 3.156 0.716 1.922 - 2TET C35 59 3.023 0.526 2.223 - 2TET C36 60 2.905 0.561 2.292 - 2TET C37 61 2.879 0.503 2.422 - 2TET C38 62 2.964 0.400 2.472 - 2TET C39 63 3.080 0.361 2.403 - 2TET C40 64 3.105 0.430 2.278 - 2TET C41 65 3.170 0.242 2.451 - 2TET N2 66 3.302 0.250 2.394 - 2TET C42 67 3.105 0.109 2.416 - 2TET C43 68 3.400 0.655 2.071 - 2TET C44 69 3.514 0.674 2.143 - 2TET H20 70 3.386 0.762 2.440 - 2TET H21 71 3.181 0.734 2.316 - 2TET H22 72 2.838 0.535 2.022 - 2TET H23 73 2.760 0.562 1.610 - 2TET H24 74 2.942 0.567 1.621 - 2TET H25 75 2.849 0.719 1.606 - 2TET H26 76 3.070 0.731 1.724 - 2TET H27 77 3.241 0.779 1.899 - 2TET H28 78 2.848 0.641 2.246 - 2TET H29 79 2.795 0.537 2.484 - 2TET H30 80 2.934 0.351 2.564 - 2TET H31 81 3.190 0.401 2.217 - 2TET H32 82 3.179 0.250 2.560 - 2TET H33 83 3.315 0.230 2.295 - 2TET H34 84 3.106 0.097 2.307 - 2TET H35 85 3.004 0.114 2.457 - 2TET H36 86 3.168 0.032 2.461 - 2TET H37 87 3.407 0.621 1.968 - 2TET H38 88 3.611 0.660 2.095 - 3TET C45 89 3.398 0.336 2.441 - 3TET O5 90 3.383 0.399 2.542 - 3TET C46 91 3.522 0.345 2.363 - 3TET C47 92 3.636 0.414 2.414 - 3TET C48 93 3.749 0.440 2.336 - 3TET C49 94 3.759 0.385 2.202 - 3TET C50 95 3.872 0.415 2.116 - 3TET C51 96 3.935 0.314 2.039 - 3TET C52 97 4.046 0.352 1.958 - 3TET C53 98 4.102 0.477 1.959 - 3TET O6 99 4.220 0.493 1.887 - 3TET C54 100 4.277 0.622 1.881 - 3TET C55 101 4.036 0.574 2.029 - 3TET C56 102 3.916 0.546 2.104 - 3TET C57 103 3.892 0.175 2.023 - 3TET C58 104 3.852 0.121 1.899 - 3TET C59 105 3.806 -0.007 1.882 - 3TET C60 106 3.808 -0.088 1.995 - 3TET C61 107 3.850 -0.043 2.121 - 3TET C62 108 3.884 0.094 2.135 - 3TET C63 109 3.847 -0.130 2.238 - 3TET N3 110 3.824 -0.051 2.362 - 3TET C64 111 3.980 -0.209 2.252 - 3TET C65 112 3.646 0.322 2.153 - 3TET C66 113 3.529 0.303 2.230 - 3TET H39 114 3.630 0.443 2.519 - 3TET H40 115 3.833 0.501 2.368 - 3TET H41 116 4.097 0.274 1.903 - 3TET H42 117 4.376 0.626 1.833 - 3TET H43 118 4.299 0.648 1.986 - 3TET H44 119 4.213 0.695 1.832 - 3TET H45 120 4.064 0.678 2.031 - 3TET H46 121 3.871 0.626 2.161 - 3TET H47 122 3.858 0.186 1.811 - 3TET H48 123 3.784 -0.055 1.788 - 3TET H49 124 3.765 -0.188 1.985 - 3TET H50 125 3.924 0.137 2.226 - 3TET H51 126 3.766 -0.202 2.221 - 3TET H52 127 3.901 -0.049 2.429 - 3TET H53 128 3.969 -0.299 2.315 - 3TET H54 129 4.055 -0.147 2.303 - 3TET H55 130 4.016 -0.236 2.153 - 3TET H56 131 3.651 0.280 2.052 - 3TET H57 132 3.436 0.259 2.193 - 4TET C67 133 3.706 0.002 2.395 - 4TET O7 134 3.604 -0.020 2.329 - 4TET C68 135 3.692 0.085 2.512 - 4TET C69 136 3.581 0.077 2.589 - 4TET C70 137 3.574 0.158 2.704 - 4TET C71 138 3.683 0.244 2.744 - 4TET C72 139 3.664 0.338 2.854 - 4TET C73 140 3.770 0.378 2.946 - 4TET C74 141 3.739 0.475 3.046 - 4TET C75 142 3.611 0.530 3.061 - 4TET O8 143 3.593 0.610 3.166 - 4TET C76 144 3.514 0.726 3.147 - 4TET C77 145 3.510 0.499 2.963 - 4TET C78 146 3.537 0.401 2.867 - 4TET C79 147 3.910 0.326 2.944 - 4TET C80 148 4.011 0.419 2.954 - 4TET C81 149 4.148 0.374 2.947 - 4TET C82 150 4.168 0.240 2.932 - 4TET C83 151 4.066 0.146 2.919 - 4TET C84 152 3.934 0.188 2.934 - 4TET C85 153 4.105 0.005 2.884 - 4TET N4 154 4.045 -0.017 2.753 - 4TET C86 155 4.043 -0.097 2.989 - 4TET C87 156 3.796 0.241 2.668 - 4TET C88 157 3.799 0.168 2.554 - 4TET H58 158 3.495 0.012 2.570 - 4TET H59 159 3.486 0.158 2.765 - 4TET H60 160 3.817 0.495 3.120 - 4TET H61 161 3.553 0.806 3.211 - 4TET H62 162 3.410 0.698 3.170 - 4TET H63 163 3.527 0.753 3.041 - 4TET H64 164 3.412 0.546 2.972 - 4TET H65 165 3.456 0.381 2.795 - 4TET H66 166 3.989 0.525 2.953 - 4TET H67 167 4.227 0.448 2.946 - 4TET H68 168 4.270 0.206 2.921 - 4TET H69 169 3.850 0.120 2.922 - 4TET H70 170 4.214 0.004 2.878 - 4TET H71 171 3.982 0.055 2.718 - 4TET H72 172 4.068 -0.196 2.949 - 4TET H73 173 3.935 -0.082 2.994 - 4TET H74 174 4.084 -0.083 3.089 - 4TET H75 175 3.877 0.302 2.707 - 4TET H76 176 3.890 0.170 2.495 - 5CAP C89 177 3.267 1.615 2.307 - 5CAP O9 178 3.389 1.544 2.338 - 5CAP H77 179 3.279 1.718 2.272 - 5CAP H78 180 3.207 1.616 2.399 - 5CAP H79 181 3.216 1.555 2.232 - 6CAP C90 182 4.343 -0.370 2.703 - 6CAP C91 183 4.254 -0.279 2.610 - 6CAP C92 184 4.148 -0.372 2.554 - 6CAP C93 185 4.339 -0.207 2.497 - 6CAP O10 186 4.197 -0.181 2.699 - 6CAP C94 187 4.103 -0.094 2.662 - 6CAP O11 188 4.072 -0.065 2.545 - 6CAP H80 189 4.288 -0.401 2.793 - 6CAP H81 190 4.434 -0.320 2.735 - 6CAP H82 191 4.369 -0.466 2.658 - 6CAP H83 192 4.087 -0.411 2.637 - 6CAP H84 193 4.194 -0.461 2.511 - 6CAP H85 194 4.084 -0.318 2.485 - 6CAP H86 195 4.284 -0.123 2.452 - 6CAP H87 196 4.437 -0.176 2.533 - 6CAP H88 197 4.356 -0.278 2.415 - 4.33441 4.33441 4.33441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156000.0 - 197 - 1TET C1 1 3.783 1.605 2.185 - 1TET O1 2 3.804 1.728 2.166 - 1TET C2 3 3.843 1.545 2.305 - 1TET C3 4 3.878 1.408 2.313 - 1TET C4 5 3.915 1.348 2.433 - 1TET C5 6 3.922 1.424 2.552 - 1TET C6 7 3.947 1.360 2.683 - 1TET C7 8 3.879 1.238 2.732 - 1TET C8 9 3.918 1.185 2.853 - 1TET C9 10 4.018 1.245 2.930 - 1TET O2 11 4.063 1.197 3.049 - 1TET C10 12 4.007 1.076 3.096 - 1TET C11 13 4.091 1.352 2.874 - 1TET C12 14 4.054 1.412 2.757 - 1TET C13 15 3.757 1.186 2.669 - 1TET C14 16 3.653 1.270 2.642 - 1TET C15 17 3.538 1.220 2.583 - 1TET C16 18 3.523 1.085 2.552 - 1TET C17 19 3.628 0.998 2.581 - 1TET C18 20 3.742 1.050 2.643 - 1TET C19 21 3.617 0.851 2.557 - 1TET N1 22 3.525 0.812 2.450 - 1TET C20 23 3.574 0.779 2.687 - 1TET C21 24 3.895 1.559 2.542 - 1TET C22 25 3.853 1.621 2.422 - 1TET H1 26 3.874 1.356 2.218 - 1TET H2 27 3.944 1.244 2.441 - 1TET H3 28 3.858 1.102 2.889 - 1TET H4 29 3.898 1.082 3.101 - 1TET H5 30 4.043 1.052 3.196 - 1TET H6 31 4.041 0.990 3.037 - 1TET H7 32 4.175 1.392 2.929 - 1TET H8 33 4.107 1.501 2.724 - 1TET H9 34 3.655 1.375 2.664 - 1TET H10 35 3.454 1.285 2.561 - 1TET H11 36 3.436 1.040 2.505 - 1TET H12 37 3.828 0.989 2.671 - 1TET H13 38 3.714 0.806 2.533 - 1TET H14 39 3.430 0.785 2.477 - 1TET H15 40 3.558 0.675 2.660 - 1TET H16 41 3.486 0.821 2.736 - 1TET H17 42 3.654 0.781 2.762 - 1TET H18 43 3.895 1.625 2.628 - 1TET H19 44 3.836 1.729 2.418 - 2TET C23 45 3.564 0.783 2.320 - 2TET O3 46 3.677 0.795 2.277 - 2TET C24 47 3.466 0.748 2.222 - 2TET C25 48 3.333 0.761 2.251 - 2TET C26 49 3.233 0.721 2.163 - 2TET C27 50 3.266 0.661 2.043 - 2TET C28 51 3.154 0.618 1.953 - 2TET C29 52 3.038 0.533 1.997 - 2TET C30 53 2.934 0.500 1.905 - 2TET C31 54 2.946 0.542 1.770 - 2TET O4 55 2.831 0.513 1.685 - 2TET C32 56 2.787 0.621 1.604 - 2TET C33 57 3.057 0.620 1.727 - 2TET C34 58 3.160 0.653 1.816 - 2TET C35 59 3.028 0.495 2.148 - 2TET C36 60 2.914 0.529 2.222 - 2TET C37 61 2.888 0.496 2.356 - 2TET C38 62 2.999 0.438 2.423 - 2TET C39 63 3.119 0.403 2.357 - 2TET C40 64 3.129 0.425 2.219 - 2TET C41 65 3.232 0.339 2.435 - 2TET N2 66 3.358 0.356 2.363 - 2TET C42 67 3.197 0.197 2.471 - 2TET C43 68 3.401 0.650 1.999 - 2TET C44 69 3.500 0.685 2.096 - 2TET H20 70 3.298 0.805 2.344 - 2TET H21 71 3.128 0.729 2.192 - 2TET H22 72 2.841 0.448 1.928 - 2TET H23 73 2.849 0.629 1.514 - 2TET H24 74 2.787 0.711 1.667 - 2TET H25 75 2.682 0.606 1.578 - 2TET H26 76 3.067 0.652 1.623 - 2TET H27 77 3.242 0.714 1.780 - 2TET H28 78 2.831 0.574 2.167 - 2TET H29 79 2.797 0.526 2.410 - 2TET H30 80 2.985 0.421 2.530 - 2TET H31 81 3.226 0.415 2.171 - 2TET H32 82 3.245 0.392 2.531 - 2TET H33 83 3.370 0.320 2.268 - 2TET H34 84 3.161 0.131 2.391 - 2TET H35 85 3.121 0.195 2.550 - 2TET H36 86 3.279 0.138 2.512 - 2TET H37 87 3.438 0.601 1.910 - 2TET H38 88 3.605 0.678 2.072 - 3TET C45 89 3.473 0.411 2.411 - 3TET O5 90 3.465 0.475 2.515 - 3TET C46 91 3.596 0.400 2.338 - 3TET C47 92 3.714 0.468 2.370 - 3TET C48 93 3.829 0.472 2.295 - 3TET C49 94 3.829 0.392 2.175 - 3TET C50 95 3.941 0.415 2.084 - 3TET C51 96 3.988 0.322 1.981 - 3TET C52 97 4.087 0.367 1.894 - 3TET C53 98 4.148 0.493 1.893 - 3TET O6 99 4.248 0.535 1.807 - 3TET C54 100 4.354 0.441 1.794 - 3TET C55 101 4.101 0.582 1.986 - 3TET C56 102 4.002 0.548 2.080 - 3TET C57 103 3.951 0.181 1.973 - 3TET C58 104 3.908 0.116 1.855 - 3TET C59 105 3.869 -0.018 1.864 - 3TET C60 106 3.864 -0.083 1.983 - 3TET C61 107 3.912 -0.026 2.101 - 3TET C62 108 3.950 0.110 2.089 - 3TET C63 109 3.896 -0.099 2.235 - 3TET N3 110 3.879 -0.002 2.348 - 3TET C64 111 4.019 -0.179 2.257 - 3TET C65 112 3.709 0.326 2.134 - 3TET C66 113 3.598 0.325 2.212 - 3TET H39 114 3.715 0.516 2.469 - 3TET H40 115 3.912 0.532 2.332 - 3TET H41 116 4.137 0.292 1.831 - 3TET H42 117 4.442 0.501 1.768 - 3TET H43 118 4.347 0.358 1.724 - 3TET H44 119 4.373 0.397 1.892 - 3TET H45 120 4.146 0.681 1.986 - 3TET H46 121 3.976 0.629 2.147 - 3TET H47 122 3.906 0.152 1.753 - 3TET H48 123 3.835 -0.072 1.776 - 3TET H49 124 3.819 -0.180 1.986 - 3TET H50 125 3.976 0.162 2.180 - 3TET H51 126 3.802 -0.155 2.225 - 3TET H52 127 3.949 0.003 2.421 - 3TET H53 128 4.031 -0.247 2.173 - 3TET H54 129 4.010 -0.237 2.350 - 3TET H55 130 4.110 -0.118 2.261 - 3TET H56 131 3.710 0.278 2.037 - 3TET H57 132 3.516 0.262 2.176 - 4TET C67 133 3.760 0.054 2.382 - 4TET O7 134 3.658 0.021 2.318 - 4TET C68 135 3.751 0.142 2.499 - 4TET C69 136 3.627 0.181 2.549 - 4TET C70 137 3.608 0.244 2.671 - 4TET C71 138 3.724 0.280 2.747 - 4TET C72 139 3.710 0.340 2.886 - 4TET C73 140 3.774 0.299 3.008 - 4TET C74 141 3.752 0.373 3.126 - 4TET C75 142 3.671 0.485 3.119 - 4TET O8 143 3.641 0.536 3.241 - 4TET C76 144 3.655 0.679 3.249 - 4TET C77 145 3.618 0.534 2.999 - 4TET C78 146 3.645 0.460 2.882 - 4TET C79 147 3.858 0.172 3.023 - 4TET C80 148 3.970 0.174 3.109 - 4TET C81 149 4.041 0.057 3.135 - 4TET C82 150 4.011 -0.061 3.064 - 4TET C83 151 3.903 -0.063 2.981 - 4TET C84 152 3.822 0.047 2.970 - 4TET C85 153 3.867 -0.194 2.894 - 4TET N4 154 3.886 -0.176 2.753 - 4TET C86 155 3.724 -0.221 2.917 - 4TET C87 156 3.851 0.233 2.707 - 4TET C88 157 3.862 0.167 2.584 - 4TET H58 158 3.537 0.169 2.489 - 4TET H59 159 3.509 0.281 2.695 - 4TET H60 160 3.791 0.327 3.216 - 4TET H61 161 3.644 0.713 3.352 - 4TET H62 162 3.583 0.732 3.185 - 4TET H63 163 3.753 0.709 3.211 - 4TET H64 164 3.559 0.626 2.991 - 4TET H65 165 3.602 0.489 2.787 - 4TET H66 166 4.000 0.270 3.151 - 4TET H67 167 4.127 0.060 3.200 - 4TET H68 168 4.071 -0.149 3.082 - 4TET H69 169 3.733 0.048 2.907 - 4TET H70 170 3.926 -0.278 2.932 - 4TET H71 171 3.812 -0.138 2.694 - 4TET H72 172 3.655 -0.149 2.871 - 4TET H73 173 3.709 -0.231 3.026 - 4TET H74 174 3.699 -0.317 2.870 - 4TET H75 175 3.941 0.243 2.764 - 4TET H76 176 3.962 0.140 2.553 - 5CAP C89 177 3.676 1.570 1.979 - 5CAP O9 178 3.715 1.519 2.104 - 5CAP H77 179 3.609 1.505 1.924 - 5CAP H78 180 3.759 1.598 1.913 - 5CAP H79 181 3.614 1.659 1.995 - 6CAP C90 182 4.332 -0.238 2.859 - 6CAP C91 183 4.250 -0.167 2.752 - 6CAP C92 184 4.286 -0.225 2.617 - 6CAP C93 185 4.271 -0.015 2.754 - 6CAP O10 186 4.114 -0.204 2.776 - 6CAP C94 187 4.015 -0.157 2.701 - 6CAP O11 188 4.013 -0.106 2.590 - 6CAP H80 189 4.440 -0.229 2.849 - 6CAP H81 190 4.304 -0.345 2.861 - 6CAP H82 191 4.313 -0.201 2.959 - 6CAP H83 192 4.392 -0.246 2.609 - 6CAP H84 193 4.249 -0.165 2.533 - 6CAP H85 194 4.236 -0.322 2.603 - 6CAP H86 195 4.217 0.027 2.840 - 6CAP H87 196 4.378 0.007 2.762 - 6CAP H88 197 4.229 0.028 2.663 - 4.34376 4.34376 4.34376 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160000.0 - 197 - 1TET C1 1 3.441 1.087 2.116 - 1TET O1 2 3.320 1.084 2.097 - 1TET C2 3 3.482 1.153 2.239 - 1TET C3 4 3.406 1.161 2.356 - 1TET C4 5 3.459 1.207 2.470 - 1TET C5 6 3.584 1.264 2.481 - 1TET C6 7 3.630 1.336 2.607 - 1TET C7 8 3.758 1.311 2.665 - 1TET C8 9 3.802 1.393 2.772 - 1TET C9 10 3.719 1.485 2.837 - 1TET O2 11 3.774 1.543 2.946 - 1TET C10 12 3.695 1.646 3.008 - 1TET C11 13 3.591 1.503 2.783 - 1TET C12 14 3.547 1.434 2.669 - 1TET C13 15 3.844 1.201 2.604 - 1TET C14 16 3.974 1.231 2.567 - 1TET C15 17 4.058 1.136 2.515 - 1TET C16 18 4.012 1.004 2.508 - 1TET C17 19 3.884 0.966 2.546 - 1TET C18 20 3.800 1.066 2.598 - 1TET C19 21 3.832 0.822 2.532 - 1TET N1 22 3.722 0.824 2.442 - 1TET C20 23 3.794 0.759 2.660 - 1TET C21 24 3.665 1.269 2.367 - 1TET C22 25 3.617 1.211 2.245 - 1TET H1 26 3.303 1.124 2.350 - 1TET H2 27 3.401 1.204 2.563 - 1TET H3 28 3.901 1.375 2.814 - 1TET H4 29 3.600 1.602 3.043 - 1TET H5 30 3.685 1.724 2.933 - 1TET H6 31 3.737 1.696 3.095 - 1TET H7 32 3.518 1.565 2.834 - 1TET H8 33 3.446 1.460 2.639 - 1TET H9 34 4.014 1.332 2.574 - 1TET H10 35 4.154 1.160 2.469 - 1TET H11 36 4.070 0.926 2.461 - 1TET H12 37 3.700 1.035 2.628 - 1TET H13 38 3.908 0.753 2.494 - 1TET H14 39 3.630 0.837 2.485 - 1TET H15 40 3.701 0.800 2.701 - 1TET H16 41 3.872 0.767 2.738 - 1TET H17 42 3.779 0.652 2.644 - 1TET H18 43 3.762 1.317 2.365 - 1TET H19 44 3.681 1.196 2.159 - 2TET C23 45 3.729 0.792 2.308 - 2TET O3 46 3.841 0.781 2.263 - 2TET C24 47 3.606 0.760 2.222 - 2TET C25 48 3.479 0.794 2.258 - 2TET C26 49 3.370 0.768 2.181 - 2TET C27 50 3.376 0.688 2.067 - 2TET C28 51 3.254 0.648 1.995 - 2TET C29 52 3.134 0.611 2.060 - 2TET C30 53 3.016 0.586 1.983 - 2TET C31 54 3.010 0.608 1.850 - 2TET O4 55 2.886 0.597 1.796 - 2TET C32 56 2.861 0.664 1.667 - 2TET C33 57 3.128 0.642 1.788 - 2TET C34 58 3.248 0.656 1.851 - 2TET C35 59 3.111 0.589 2.207 - 2TET C36 60 3.006 0.656 2.277 - 2TET C37 61 2.985 0.628 2.418 - 2TET C38 62 3.069 0.535 2.480 - 2TET C39 63 3.177 0.476 2.413 - 2TET C40 64 3.198 0.509 2.277 - 2TET C41 65 3.274 0.387 2.485 - 2TET N2 66 3.401 0.372 2.414 - 2TET C42 67 3.228 0.242 2.496 - 2TET C43 68 3.505 0.652 2.025 - 2TET C44 69 3.621 0.691 2.099 - 2TET H20 70 3.459 0.848 2.350 - 2TET H21 71 3.274 0.806 2.214 - 2TET H22 72 2.919 0.568 2.029 - 2TET H23 73 2.933 0.621 1.596 - 2TET H24 74 2.877 0.772 1.676 - 2TET H25 75 2.761 0.640 1.631 - 2TET H26 76 3.129 0.653 1.680 - 2TET H27 77 3.340 0.682 1.798 - 2TET H28 78 2.940 0.732 2.235 - 2TET H29 79 2.916 0.696 2.467 - 2TET H30 80 3.050 0.523 2.586 - 2TET H31 81 3.284 0.470 2.223 - 2TET H32 82 3.290 0.431 2.584 - 2TET H33 83 3.408 0.308 2.335 - 2TET H34 84 3.144 0.245 2.564 - 2TET H35 85 3.308 0.185 2.543 - 2TET H36 86 3.212 0.203 2.395 - 2TET H37 87 3.515 0.594 1.934 - 2TET H38 88 3.723 0.670 2.068 - 3TET C45 89 3.516 0.444 2.431 - 3TET O5 90 3.510 0.533 2.515 - 3TET C46 91 3.637 0.423 2.348 - 3TET C47 92 3.770 0.460 2.392 - 3TET C48 93 3.882 0.441 2.313 - 3TET C49 94 3.864 0.387 2.183 - 3TET C50 95 3.984 0.379 2.095 - 3TET C51 96 4.010 0.273 2.004 - 3TET C52 97 4.115 0.282 1.915 - 3TET C53 98 4.208 0.388 1.923 - 3TET O6 99 4.314 0.399 1.837 - 3TET C54 100 4.313 0.312 1.719 - 3TET C55 101 4.193 0.488 2.011 - 3TET C56 102 4.076 0.486 2.088 - 3TET C57 103 3.926 0.149 2.013 - 3TET C58 104 3.870 0.090 1.894 - 3TET C59 105 3.800 -0.034 1.901 - 3TET C60 106 3.778 -0.090 2.025 - 3TET C61 107 3.836 -0.037 2.145 - 3TET C62 108 3.918 0.077 2.129 - 3TET C63 109 3.818 -0.101 2.279 - 3TET N3 110 3.833 -0.011 2.392 - 3TET C64 111 3.923 -0.211 2.280 - 3TET C65 112 3.734 0.363 2.140 - 3TET C66 113 3.623 0.370 2.220 - 3TET H39 114 3.781 0.518 2.483 - 3TET H40 115 3.980 0.465 2.351 - 3TET H41 116 4.128 0.204 1.842 - 3TET H42 117 4.217 0.309 1.669 - 3TET H43 118 4.329 0.210 1.758 - 3TET H44 119 4.391 0.332 1.646 - 3TET H45 120 4.262 0.573 2.021 - 3TET H46 121 4.053 0.575 2.146 - 3TET H47 122 3.887 0.140 1.799 - 3TET H48 123 3.761 -0.080 1.810 - 3TET H49 124 3.715 -0.178 2.031 - 3TET H50 125 3.975 0.122 2.212 - 3TET H51 126 3.720 -0.149 2.287 - 3TET H52 127 3.910 -0.022 2.457 - 3TET H53 128 4.022 -0.167 2.271 - 3TET H54 129 3.910 -0.282 2.196 - 3TET H55 130 3.915 -0.279 2.366 - 3TET H56 131 3.723 0.326 2.038 - 3TET H57 132 3.525 0.355 2.176 - 4TET C67 133 3.729 0.062 2.450 - 4TET O7 134 3.615 0.055 2.406 - 4TET C68 135 3.753 0.155 2.565 - 4TET C69 136 3.640 0.222 2.622 - 4TET C70 137 3.652 0.316 2.730 - 4TET C71 138 3.772 0.352 2.779 - 4TET C72 139 3.781 0.441 2.898 - 4TET C73 140 3.875 0.421 3.010 - 4TET C74 141 3.880 0.512 3.111 - 4TET C75 142 3.800 0.629 3.113 - 4TET O8 143 3.817 0.711 3.224 - 4TET C76 144 3.730 0.829 3.235 - 4TET C77 145 3.702 0.644 3.013 - 4TET C78 146 3.699 0.551 2.904 - 4TET C79 147 3.953 0.294 3.027 - 4TET C80 148 4.086 0.295 3.075 - 4TET C81 149 4.151 0.168 3.098 - 4TET C82 150 4.083 0.048 3.060 - 4TET C83 151 3.951 0.050 3.009 - 4TET C84 152 3.893 0.171 2.994 - 4TET C85 153 3.883 -0.078 2.962 - 4TET N4 154 3.885 -0.085 2.818 - 4TET C86 155 3.737 -0.093 3.000 - 4TET C87 156 3.886 0.301 2.715 - 4TET C88 157 3.874 0.204 2.617 - 4TET H58 158 3.538 0.207 2.587 - 4TET H59 159 3.561 0.361 2.770 - 4TET H60 160 3.936 0.497 3.203 - 4TET H61 161 3.746 0.879 3.331 - 4TET H62 162 3.628 0.789 3.232 - 4TET H63 163 3.743 0.894 3.149 - 4TET H64 164 3.636 0.730 3.012 - 4TET H65 165 3.628 0.576 2.826 - 4TET H66 166 4.133 0.389 3.101 - 4TET H67 167 4.249 0.165 3.144 - 4TET H68 168 4.146 -0.041 3.057 - 4TET H69 169 3.791 0.172 2.955 - 4TET H70 170 3.941 -0.159 3.006 - 4TET H71 171 3.830 -0.017 2.765 - 4TET H72 172 3.698 -0.184 2.956 - 4TET H73 173 3.668 -0.015 2.966 - 4TET H74 174 3.729 -0.093 3.108 - 4TET H75 175 3.984 0.323 2.755 - 4TET H76 176 3.963 0.164 2.570 - 5CAP C89 177 3.508 0.998 1.906 - 5CAP O9 178 3.545 1.049 2.028 - 5CAP H77 179 3.597 0.963 1.851 - 5CAP H78 180 3.459 1.071 1.842 - 5CAP H79 181 3.428 0.924 1.919 - 6CAP C90 182 4.271 -0.365 2.827 - 6CAP C91 183 4.195 -0.277 2.733 - 6CAP C92 184 4.136 -0.368 2.617 - 6CAP C93 185 4.280 -0.168 2.671 - 6CAP O10 186 4.090 -0.214 2.805 - 6CAP C94 187 3.993 -0.137 2.752 - 6CAP O11 188 3.985 -0.102 2.637 - 6CAP H80 189 4.357 -0.411 2.775 - 6CAP H81 190 4.205 -0.445 2.864 - 6CAP H82 191 4.320 -0.302 2.901 - 6CAP H83 192 4.052 -0.424 2.661 - 6CAP H84 193 4.210 -0.438 2.577 - 6CAP H85 194 4.092 -0.314 2.534 - 6CAP H86 195 4.233 -0.124 2.582 - 6CAP H87 196 4.295 -0.092 2.747 - 6CAP H88 197 4.381 -0.198 2.646 - 4.32778 4.32778 4.32778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162000.0 - 197 - 1TET C1 1 3.588 0.946 1.917 - 1TET O1 2 3.462 0.937 1.916 - 1TET C2 3 3.643 1.059 1.991 - 1TET C3 4 3.564 1.123 2.092 - 1TET C4 5 3.622 1.232 2.164 - 1TET C5 6 3.752 1.276 2.144 - 1TET C6 7 3.800 1.385 2.232 - 1TET C7 8 3.931 1.376 2.292 - 1TET C8 9 3.982 1.491 2.356 - 1TET C9 10 3.910 1.609 2.376 - 1TET O2 11 3.952 1.717 2.452 - 1TET C10 12 4.089 1.765 2.431 - 1TET C11 13 3.778 1.608 2.330 - 1TET C12 14 3.726 1.500 2.258 - 1TET C13 15 4.003 1.254 2.307 - 1TET C14 16 4.130 1.236 2.257 - 1TET C15 17 4.189 1.113 2.270 - 1TET C16 18 4.127 1.014 2.343 - 1TET C17 19 4.000 1.028 2.393 - 1TET C18 20 3.940 1.146 2.370 - 1TET C19 21 3.928 0.905 2.450 - 1TET N1 22 3.795 0.886 2.396 - 1TET C20 23 3.912 0.933 2.601 - 1TET C21 24 3.831 1.210 2.046 - 1TET C22 25 3.776 1.104 1.969 - 1TET H1 26 3.465 1.088 2.116 - 1TET H2 27 3.552 1.281 2.230 - 1TET H3 28 4.075 1.478 2.412 - 1TET H4 29 4.079 1.872 2.440 - 1TET H5 30 4.123 1.742 2.330 - 1TET H6 31 4.161 1.724 2.504 - 1TET H7 32 3.722 1.699 2.351 - 1TET H8 33 3.634 1.527 2.204 - 1TET H9 34 4.187 1.314 2.210 - 1TET H10 35 4.292 1.102 2.238 - 1TET H11 36 4.177 0.918 2.353 - 1TET H12 37 3.836 1.163 2.394 - 1TET H13 38 3.979 0.811 2.428 - 1TET H14 39 3.717 0.906 2.460 - 1TET H15 40 3.845 1.019 2.620 - 1TET H16 41 4.014 0.955 2.631 - 1TET H17 42 3.887 0.846 2.663 - 1TET H18 43 3.926 1.254 2.019 - 1TET H19 44 3.831 1.062 1.885 - 2TET C23 45 3.770 0.802 2.293 - 2TET O3 46 3.856 0.759 2.221 - 2TET C24 47 3.628 0.763 2.256 - 2TET C25 48 3.514 0.815 2.323 - 2TET C26 49 3.382 0.778 2.281 - 2TET C27 50 3.361 0.685 2.178 - 2TET C28 51 3.220 0.652 2.129 - 2TET C29 52 3.106 0.636 2.214 - 2TET C30 53 2.982 0.602 2.156 - 2TET C31 54 2.962 0.594 2.022 - 2TET O4 55 2.837 0.575 1.954 - 2TET C32 56 2.736 0.504 2.026 - 2TET C33 57 3.073 0.610 1.939 - 2TET C34 58 3.203 0.638 1.990 - 2TET C35 59 3.110 0.641 2.357 - 2TET C36 60 3.027 0.728 2.433 - 2TET C37 61 3.012 0.711 2.570 - 2TET C38 62 3.082 0.612 2.635 - 2TET C39 63 3.161 0.520 2.560 - 2TET C40 64 3.173 0.540 2.426 - 2TET C41 65 3.241 0.411 2.630 - 2TET N2 66 3.386 0.417 2.588 - 2TET C42 67 3.203 0.267 2.588 - 2TET C43 68 3.470 0.628 2.114 - 2TET C44 69 3.601 0.670 2.152 - 2TET H20 70 3.526 0.886 2.404 - 2TET H21 71 3.303 0.826 2.340 - 2TET H22 72 2.907 0.571 2.228 - 2TET H23 73 2.773 0.404 2.050 - 2TET H24 74 2.654 0.493 1.954 - 2TET H25 75 2.706 0.558 2.116 - 2TET H26 76 3.055 0.590 1.833 - 2TET H27 77 3.288 0.642 1.923 - 2TET H28 78 2.969 0.806 2.386 - 2TET H29 79 2.954 0.785 2.626 - 2TET H30 80 3.073 0.596 2.742 - 2TET H31 81 3.225 0.461 2.372 - 2TET H32 82 3.227 0.421 2.738 - 2TET H33 83 3.404 0.394 2.490 - 2TET H34 84 3.244 0.190 2.653 - 2TET H35 85 3.229 0.246 2.484 - 2TET H36 86 3.094 0.256 2.596 - 2TET H37 87 3.441 0.556 2.038 - 2TET H38 88 3.689 0.631 2.100 - 3TET C45 89 3.495 0.427 2.672 - 3TET O5 90 3.482 0.430 2.795 - 3TET C46 91 3.619 0.457 2.613 - 3TET C47 92 3.739 0.445 2.697 - 3TET C48 93 3.865 0.459 2.636 - 3TET C49 94 3.880 0.492 2.504 - 3TET C50 95 4.026 0.521 2.461 - 3TET C51 96 4.074 0.486 2.330 - 3TET C52 97 4.207 0.516 2.304 - 3TET C53 98 4.295 0.586 2.396 - 3TET O6 99 4.418 0.627 2.364 - 3TET C54 100 4.478 0.573 2.242 - 3TET C55 101 4.243 0.614 2.518 - 3TET C56 102 4.112 0.582 2.548 - 3TET C57 103 4.003 0.421 2.221 - 3TET C58 104 3.972 0.479 2.101 - 3TET C59 105 3.904 0.412 2.001 - 3TET C60 106 3.850 0.291 2.031 - 3TET C61 107 3.860 0.232 2.158 - 3TET C62 108 3.947 0.295 2.256 - 3TET C63 109 3.803 0.096 2.186 - 3TET N3 110 3.739 0.102 2.317 - 3TET C64 111 3.914 -0.011 2.185 - 3TET C65 112 3.765 0.497 2.420 - 3TET C66 113 3.637 0.481 2.474 - 3TET H39 114 3.724 0.408 2.798 - 3TET H40 115 3.953 0.446 2.698 - 3TET H41 116 4.240 0.485 2.205 - 3TET H42 117 4.582 0.605 2.233 - 3TET H43 118 4.422 0.600 2.153 - 3TET H44 119 4.482 0.463 2.239 - 3TET H45 120 4.302 0.666 2.592 - 3TET H46 121 4.079 0.618 2.645 - 3TET H47 122 4.017 0.575 2.079 - 3TET H48 123 3.896 0.445 1.897 - 3TET H49 124 3.797 0.238 1.953 - 3TET H50 125 3.971 0.252 2.352 - 3TET H51 126 3.732 0.078 2.106 - 3TET H52 127 3.799 0.118 2.399 - 3TET H53 128 3.997 0.034 2.241 - 3TET H54 129 3.942 -0.036 2.082 - 3TET H55 130 3.885 -0.092 2.252 - 3TET H56 131 3.769 0.523 2.314 - 3TET H57 132 3.556 0.483 2.403 - 4TET C67 133 3.629 0.025 2.364 - 4TET O7 134 3.579 -0.057 2.283 - 4TET C68 135 3.597 0.019 2.507 - 4TET C69 136 3.480 -0.059 2.543 - 4TET C70 137 3.441 -0.053 2.681 - 4TET C71 138 3.513 0.022 2.781 - 4TET C72 139 3.473 0.023 2.924 - 4TET C73 140 3.567 0.010 3.026 - 4TET C74 141 3.524 -0.002 3.154 - 4TET C75 142 3.385 0.001 3.187 - 4TET O8 143 3.359 -0.013 3.320 - 4TET C76 144 3.237 0.039 3.368 - 4TET C77 145 3.290 0.020 3.091 - 4TET C78 146 3.335 0.028 2.956 - 4TET C79 147 3.710 -0.012 3.005 - 4TET C80 148 3.806 0.067 3.073 - 4TET C81 149 3.946 0.043 3.049 - 4TET C82 150 3.979 -0.053 2.954 - 4TET C83 151 3.885 -0.129 2.877 - 4TET C84 152 3.752 -0.113 2.914 - 4TET C85 153 3.933 -0.222 2.764 - 4TET N4 154 3.916 -0.151 2.638 - 4TET C86 155 3.849 -0.354 2.772 - 4TET C87 156 3.619 0.100 2.736 - 4TET C88 157 3.663 0.097 2.599 - 4TET H58 158 3.418 -0.109 2.469 - 4TET H59 159 3.355 -0.112 2.708 - 4TET H60 160 3.596 -0.021 3.233 - 4TET H61 161 3.207 0.133 3.321 - 4TET H62 162 3.240 0.065 3.474 - 4TET H63 163 3.158 -0.036 3.357 - 4TET H64 164 3.184 0.040 3.107 - 4TET H65 165 3.260 0.035 2.877 - 4TET H66 166 3.763 0.145 3.135 - 4TET H67 167 4.014 0.109 3.102 - 4TET H68 168 4.084 -0.060 2.926 - 4TET H69 169 3.674 -0.174 2.868 - 4TET H70 170 4.036 -0.258 2.772 - 4TET H71 171 3.821 -0.143 2.603 - 4TET H72 172 3.847 -0.400 2.871 - 4TET H73 173 3.894 -0.417 2.695 - 4TET H74 174 3.744 -0.340 2.743 - 4TET H75 175 3.658 0.170 2.810 - 4TET H76 176 3.737 0.170 2.569 - 5CAP C89 177 3.634 0.760 1.777 - 5CAP O9 178 3.673 0.884 1.837 - 5CAP H77 179 3.626 0.676 1.848 - 5CAP H78 180 3.697 0.730 1.693 - 5CAP H79 181 3.536 0.770 1.728 - 6CAP C90 182 4.348 0.048 2.688 - 6CAP C91 183 4.211 0.076 2.629 - 6CAP C92 184 4.237 0.100 2.479 - 6CAP C93 185 4.156 0.200 2.697 - 6CAP O10 186 4.127 -0.039 2.655 - 6CAP C94 187 4.001 -0.051 2.603 - 6CAP O11 188 3.952 0.025 2.518 - 6CAP H80 189 4.411 0.138 2.685 - 6CAP H81 190 4.395 -0.041 2.647 - 6CAP H82 191 4.342 0.012 2.791 - 6CAP H83 192 4.158 0.158 2.428 - 6CAP H84 193 4.249 0.004 2.429 - 6CAP H85 194 4.330 0.154 2.458 - 6CAP H86 195 4.224 0.284 2.699 - 6CAP H87 196 4.068 0.240 2.647 - 6CAP H88 197 4.130 0.175 2.800 - 4.33677 4.33677 4.33677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164000.0 - 197 - 1TET C1 1 3.276 1.115 2.315 - 1TET O1 2 3.291 1.123 2.194 - 1TET C2 3 3.392 1.161 2.394 - 1TET C3 4 3.378 1.176 2.532 - 1TET C4 5 3.486 1.230 2.603 - 1TET C5 6 3.611 1.258 2.542 - 1TET C6 7 3.719 1.315 2.625 - 1TET C7 8 3.861 1.284 2.602 - 1TET C8 9 3.953 1.357 2.679 - 1TET C9 10 3.916 1.443 2.779 - 1TET O2 11 4.015 1.503 2.854 - 1TET C10 12 3.973 1.538 2.989 - 1TET C11 13 3.783 1.473 2.799 - 1TET C12 14 3.685 1.404 2.724 - 1TET C13 15 3.920 1.191 2.502 - 1TET C14 16 3.995 1.224 2.392 - 1TET C15 17 4.040 1.130 2.300 - 1TET C16 18 3.997 0.997 2.313 - 1TET C17 19 3.934 0.955 2.428 - 1TET C18 20 3.889 1.059 2.521 - 1TET C19 21 3.885 0.811 2.446 - 1TET N1 22 3.755 0.790 2.375 - 1TET C20 23 3.864 0.765 2.590 - 1TET C21 24 3.628 1.236 2.407 - 1TET C22 25 3.521 1.184 2.332 - 1TET H1 26 3.285 1.151 2.582 - 1TET H2 27 3.479 1.228 2.711 - 1TET H3 28 4.060 1.353 2.661 - 1TET H4 29 4.060 1.569 3.048 - 1TET H5 30 3.924 1.457 3.045 - 1TET H6 31 3.911 1.628 2.988 - 1TET H7 32 3.748 1.542 2.874 - 1TET H8 33 3.582 1.426 2.750 - 1TET H9 34 4.015 1.330 2.379 - 1TET H10 35 4.102 1.162 2.216 - 1TET H11 36 4.023 0.921 2.240 - 1TET H12 37 3.826 1.029 2.605 - 1TET H13 38 3.956 0.741 2.401 - 1TET H14 39 3.675 0.768 2.435 - 1TET H15 40 3.945 0.791 2.659 - 1TET H16 41 3.853 0.656 2.595 - 1TET H17 42 3.776 0.815 2.629 - 1TET H18 43 3.724 1.253 2.358 - 1TET H19 44 3.540 1.164 2.227 - 2TET C23 45 3.739 0.754 2.241 - 2TET O3 46 3.842 0.747 2.174 - 2TET C24 47 3.602 0.734 2.188 - 2TET C25 48 3.582 0.663 2.070 - 2TET C26 49 3.450 0.644 2.014 - 2TET C27 50 3.335 0.697 2.074 - 2TET C28 51 3.201 0.685 2.011 - 2TET C29 52 3.083 0.653 2.086 - 2TET C30 53 2.959 0.641 2.007 - 2TET C31 54 2.951 0.665 1.871 - 2TET O4 55 2.835 0.666 1.798 - 2TET C32 56 2.738 0.568 1.821 - 2TET C33 57 3.068 0.700 1.802 - 2TET C34 58 3.188 0.711 1.872 - 2TET C35 59 3.080 0.621 2.226 - 2TET C36 60 2.973 0.665 2.302 - 2TET C37 61 2.959 0.633 2.434 - 2TET C38 62 3.056 0.542 2.487 - 2TET C39 63 3.159 0.491 2.413 - 2TET C40 64 3.169 0.534 2.281 - 2TET C41 65 3.257 0.397 2.474 - 2TET N2 66 3.377 0.375 2.387 - 2TET C42 67 3.201 0.255 2.502 - 2TET C43 68 3.355 0.772 2.197 - 2TET C44 69 3.483 0.781 2.254 - 2TET H20 70 3.672 0.628 2.021 - 2TET H21 71 3.449 0.596 1.917 - 2TET H22 72 2.861 0.623 2.049 - 2TET H23 73 2.662 0.588 1.897 - 2TET H24 74 2.791 0.475 1.847 - 2TET H25 75 2.687 0.546 1.727 - 2TET H26 76 3.065 0.731 1.698 - 2TET H27 77 3.275 0.747 1.819 - 2TET H28 78 2.896 0.726 2.256 - 2TET H29 79 2.887 0.683 2.499 - 2TET H30 80 3.059 0.523 2.595 - 2TET H31 81 3.255 0.502 2.223 - 2TET H32 82 3.288 0.446 2.566 - 2TET H33 83 3.376 0.309 2.310 - 2TET H34 84 3.143 0.210 2.421 - 2TET H35 85 3.137 0.262 2.591 - 2TET H36 86 3.282 0.189 2.533 - 2TET H37 87 3.269 0.807 2.253 - 2TET H38 88 3.491 0.837 2.346 - 3TET C45 89 3.504 0.429 2.401 - 3TET O5 90 3.519 0.519 2.481 - 3TET C46 91 3.613 0.400 2.315 - 3TET C47 92 3.741 0.448 2.338 - 3TET C48 93 3.842 0.419 2.249 - 3TET C49 94 3.823 0.357 2.127 - 3TET C50 95 3.940 0.341 2.033 - 3TET C51 96 3.977 0.224 1.968 - 3TET C52 97 4.086 0.224 1.884 - 3TET C53 98 4.172 0.329 1.869 - 3TET O6 99 4.287 0.307 1.792 - 3TET C54 100 4.339 0.432 1.740 - 3TET C55 101 4.143 0.447 1.947 - 3TET C56 102 4.018 0.454 2.020 - 3TET C57 103 3.905 0.099 1.989 - 3TET C58 104 3.854 0.026 1.884 - 3TET C59 105 3.767 -0.082 1.909 - 3TET C60 106 3.745 -0.132 2.036 - 3TET C61 107 3.804 -0.070 2.150 - 3TET C62 108 3.879 0.044 2.120 - 3TET C63 109 3.788 -0.121 2.295 - 3TET N3 110 3.801 -0.021 2.406 - 3TET C64 111 3.904 -0.217 2.322 - 3TET C65 112 3.696 0.301 2.103 - 3TET C66 113 3.589 0.327 2.195 - 3TET H39 114 3.762 0.493 2.435 - 3TET H40 115 3.940 0.458 2.275 - 3TET H41 116 4.111 0.126 1.845 - 3TET H42 117 4.385 0.497 1.815 - 3TET H43 118 4.254 0.486 1.697 - 3TET H44 119 4.406 0.408 1.657 - 3TET H45 120 4.204 0.536 1.953 - 3TET H46 121 3.993 0.547 2.070 - 3TET H47 122 3.862 0.066 1.783 - 3TET H48 123 3.719 -0.136 1.827 - 3TET H49 124 3.675 -0.214 2.048 - 3TET H50 125 3.904 0.105 2.208 - 3TET H51 126 3.691 -0.172 2.300 - 3TET H52 127 3.893 -0.007 2.451 - 3TET H53 128 3.997 -0.162 2.303 - 3TET H54 129 3.903 -0.309 2.264 - 3TET H55 130 3.901 -0.251 2.426 - 3TET H56 131 3.675 0.241 2.017 - 3TET H57 132 3.489 0.290 2.176 - 4TET C67 133 3.705 0.061 2.463 - 4TET O7 134 3.591 0.056 2.420 - 4TET C68 135 3.740 0.162 2.571 - 4TET C69 136 3.627 0.226 2.632 - 4TET C70 137 3.648 0.334 2.720 - 4TET C71 138 3.778 0.377 2.760 - 4TET C72 139 3.792 0.486 2.862 - 4TET C73 140 3.893 0.485 2.965 - 4TET C74 141 3.903 0.606 3.045 - 4TET C75 142 3.810 0.712 3.038 - 4TET O8 143 3.799 0.817 3.125 - 4TET C76 144 3.860 0.788 3.252 - 4TET C77 145 3.709 0.697 2.941 - 4TET C78 146 3.704 0.592 2.849 - 4TET C79 147 3.991 0.379 2.989 - 4TET C80 148 4.125 0.410 3.026 - 4TET C81 149 4.221 0.310 3.043 - 4TET C82 150 4.187 0.177 3.025 - 4TET C83 151 4.058 0.145 2.987 - 4TET C84 152 3.967 0.248 2.969 - 4TET C85 153 4.017 -0.006 2.953 - 4TET N4 154 3.981 -0.014 2.814 - 4TET C86 155 3.887 -0.056 3.022 - 4TET C87 156 3.883 0.319 2.691 - 4TET C88 157 3.867 0.210 2.597 - 4TET H58 158 3.528 0.189 2.604 - 4TET H59 159 3.566 0.375 2.777 - 4TET H60 160 3.980 0.606 3.121 - 4TET H61 161 3.839 0.687 3.291 - 4TET H62 162 3.827 0.850 3.337 - 4TET H63 163 3.969 0.792 3.247 - 4TET H64 164 3.634 0.776 2.931 - 4TET H65 165 3.626 0.587 2.775 - 4TET H66 166 4.154 0.514 3.028 - 4TET H67 167 4.326 0.328 3.067 - 4TET H68 168 4.265 0.102 3.031 - 4TET H69 169 3.867 0.218 2.939 - 4TET H70 170 4.097 -0.072 2.985 - 4TET H71 171 3.988 0.077 2.769 - 4TET H72 172 3.906 -0.064 3.130 - 4TET H73 173 3.863 -0.158 2.989 - 4TET H74 174 3.801 0.008 3.000 - 4TET H75 175 3.987 0.340 2.717 - 4TET H76 176 3.956 0.169 2.550 - 5CAP C89 177 3.050 1.053 2.290 - 5CAP O9 178 3.161 1.069 2.383 - 5CAP H77 179 3.038 1.138 2.223 - 5CAP H78 180 2.956 1.052 2.347 - 5CAP H79 181 3.053 0.959 2.235 - 6CAP C90 182 4.081 -0.420 2.645 - 6CAP C91 183 4.171 -0.315 2.715 - 6CAP C92 184 4.265 -0.249 2.610 - 6CAP C93 185 4.260 -0.384 2.818 - 6CAP O10 186 4.093 -0.223 2.796 - 6CAP C94 187 4.038 -0.111 2.737 - 6CAP O11 188 4.008 -0.101 2.620 - 6CAP H80 189 4.052 -0.487 2.727 - 6CAP H81 190 4.140 -0.486 2.580 - 6CAP H82 191 3.999 -0.377 2.587 - 6CAP H83 192 4.333 -0.324 2.569 - 6CAP H84 193 4.324 -0.166 2.651 - 6CAP H85 194 4.198 -0.208 2.533 - 6CAP H86 195 4.202 -0.424 2.902 - 6CAP H87 196 4.311 -0.467 2.768 - 6CAP H88 197 4.337 -0.319 2.862 - 4.33999 4.33999 4.33999 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172000.0 - 197 - 1TET C1 1 3.186 1.054 2.349 - 1TET O1 2 3.105 0.978 2.405 - 1TET C2 3 3.327 1.057 2.386 - 1TET C3 4 3.368 0.991 2.498 - 1TET C4 5 3.496 1.009 2.552 - 1TET C5 6 3.587 1.094 2.490 - 1TET C6 7 3.712 1.133 2.553 - 1TET C7 8 3.831 1.174 2.485 - 1TET C8 9 3.941 1.230 2.549 - 1TET C9 10 3.951 1.229 2.687 - 1TET O2 11 4.055 1.276 2.761 - 1TET C10 12 4.183 1.268 2.704 - 1TET C11 13 3.836 1.179 2.758 - 1TET C12 14 3.715 1.146 2.693 - 1TET C13 15 3.852 1.151 2.337 - 1TET C14 16 3.912 1.245 2.248 - 1TET C15 17 3.932 1.210 2.112 - 1TET C16 18 3.902 1.087 2.058 - 1TET C17 19 3.848 0.985 2.144 - 1TET C18 20 3.824 1.021 2.277 - 1TET C19 21 3.809 0.843 2.094 - 1TET N1 22 3.664 0.826 2.104 - 1TET C20 23 3.888 0.743 2.177 - 1TET C21 24 3.546 1.153 2.369 - 1TET C22 25 3.413 1.142 2.325 - 1TET H1 26 3.294 0.924 2.543 - 1TET H2 27 3.524 0.951 2.640 - 1TET H3 28 4.021 1.274 2.491 - 1TET H4 29 4.244 1.312 2.784 - 1TET H5 30 4.195 1.338 2.622 - 1TET H6 31 4.207 1.164 2.680 - 1TET H7 32 3.829 1.181 2.866 - 1TET H8 33 3.636 1.125 2.764 - 1TET H9 34 3.926 1.344 2.290 - 1TET H10 35 3.979 1.288 2.051 - 1TET H11 36 3.923 1.073 1.952 - 1TET H12 37 3.781 0.937 2.332 - 1TET H13 38 3.843 0.835 1.990 - 1TET H14 39 3.619 0.847 2.193 - 1TET H15 40 3.995 0.764 2.184 - 1TET H16 41 3.891 0.643 2.131 - 1TET H17 42 3.844 0.735 2.276 - 1TET H18 43 3.617 1.213 2.314 - 1TET H19 44 3.387 1.172 2.224 - 2TET C23 45 3.585 0.781 2.002 - 2TET O3 46 3.643 0.751 1.900 - 2TET C24 47 3.439 0.768 2.004 - 2TET C25 48 3.367 0.776 2.127 - 2TET C26 49 3.230 0.782 2.129 - 2TET C27 50 3.158 0.783 2.008 - 2TET C28 51 3.012 0.811 2.007 - 2TET C29 52 2.924 0.735 2.090 - 2TET C30 53 2.784 0.759 2.077 - 2TET C31 54 2.729 0.841 1.982 - 2TET O4 55 2.590 0.841 1.970 - 2TET C32 56 2.540 0.946 1.884 - 2TET C33 57 2.821 0.921 1.903 - 2TET C34 58 2.959 0.903 1.918 - 2TET C35 59 2.965 0.616 2.158 - 2TET C36 60 2.933 0.592 2.293 - 2TET C37 61 2.968 0.469 2.352 - 2TET C38 62 3.039 0.378 2.281 - 2TET C39 63 3.070 0.391 2.147 - 2TET C40 64 3.031 0.506 2.090 - 2TET C41 65 3.125 0.277 2.070 - 2TET N2 66 3.266 0.304 2.053 - 2TET C42 67 3.056 0.257 1.936 - 2TET C43 68 3.221 0.769 1.883 - 2TET C44 69 3.363 0.758 1.884 - 2TET H20 70 3.430 0.796 2.213 - 2TET H21 71 3.178 0.790 2.223 - 2TET H22 72 2.717 0.697 2.134 - 2TET H23 73 2.580 0.951 1.783 - 2TET H24 74 2.562 1.041 1.934 - 2TET H25 75 2.432 0.946 1.868 - 2TET H26 76 2.792 0.993 1.827 - 2TET H27 77 3.028 0.974 1.874 - 2TET H28 78 2.876 0.664 2.349 - 2TET H29 79 2.947 0.458 2.459 - 2TET H30 80 3.065 0.281 2.323 - 2TET H31 81 3.045 0.526 1.985 - 2TET H32 82 3.110 0.189 2.132 - 2TET H33 83 3.295 0.401 2.048 - 2TET H34 84 3.075 0.333 1.859 - 2TET H35 85 2.949 0.243 1.952 - 2TET H36 86 3.088 0.160 1.896 - 2TET H37 87 3.158 0.765 1.796 - 2TET H38 88 3.412 0.759 1.787 - 3TET C45 89 3.364 0.206 2.064 - 3TET O5 90 3.344 0.085 2.082 - 3TET C46 91 3.501 0.259 2.041 - 3TET C47 92 3.530 0.401 2.048 - 3TET C48 93 3.660 0.441 2.025 - 3TET C49 94 3.761 0.348 1.992 - 3TET C50 95 3.898 0.407 1.965 - 3TET C51 96 4.018 0.369 2.034 - 3TET C52 97 4.141 0.432 2.010 - 3TET C53 98 4.140 0.538 1.916 - 3TET O6 99 4.253 0.601 1.876 - 3TET C54 100 4.383 0.546 1.904 - 3TET C55 101 4.019 0.567 1.842 - 3TET C56 102 3.902 0.505 1.869 - 3TET C57 103 4.017 0.267 2.142 - 3TET C58 104 4.121 0.173 2.141 - 3TET C59 105 4.136 0.086 2.252 - 3TET C60 106 4.039 0.085 2.348 - 3TET C61 107 3.924 0.165 2.345 - 3TET C62 108 3.917 0.256 2.243 - 3TET C63 109 3.814 0.159 2.450 - 3TET N3 110 3.870 0.178 2.584 - 3TET C64 111 3.743 0.028 2.443 - 3TET C65 112 3.733 0.214 1.989 - 3TET C66 113 3.606 0.170 2.015 - 3TET H39 114 3.463 0.483 2.074 - 3TET H40 115 3.680 0.547 2.040 - 3TET H41 116 4.233 0.403 2.058 - 3TET H42 117 4.468 0.611 1.878 - 3TET H43 118 4.390 0.455 1.843 - 3TET H44 119 4.399 0.512 2.007 - 3TET H45 120 4.019 0.639 1.761 - 3TET H46 121 3.812 0.540 1.818 - 3TET H47 122 4.189 0.168 2.056 - 3TET H48 123 4.221 0.020 2.267 - 3TET H49 124 4.051 0.007 2.424 - 3TET H50 125 3.843 0.335 2.243 - 3TET H51 126 3.740 0.235 2.426 - 3TET H52 127 3.945 0.117 2.616 - 3TET H53 128 3.717 0.012 2.337 - 3TET H54 129 3.650 0.030 2.501 - 3TET H55 130 3.805 -0.056 2.478 - 3TET H56 131 3.815 0.148 1.962 - 3TET H57 132 3.599 0.061 2.021 - 4TET C67 133 3.824 0.269 2.674 - 4TET O7 134 3.732 0.341 2.640 - 4TET C68 135 3.890 0.305 2.808 - 4TET C69 136 3.831 0.391 2.902 - 4TET C70 137 3.894 0.425 3.019 - 4TET C71 138 4.023 0.381 3.048 - 4TET C72 139 4.095 0.423 3.174 - 4TET C73 140 4.159 0.330 3.257 - 4TET C74 141 4.230 0.377 3.371 - 4TET C75 142 4.225 0.515 3.402 - 4TET O8 143 4.294 0.554 3.512 - 4TET C76 144 4.226 0.649 3.603 - 4TET C77 145 4.159 0.605 3.320 - 4TET C78 146 4.098 0.562 3.206 - 4TET C79 147 4.170 0.183 3.225 - 4TET C80 148 4.289 0.115 3.249 - 4TET C81 149 4.303 -0.020 3.225 - 4TET C82 150 4.194 -0.091 3.178 - 4TET C83 151 4.071 -0.026 3.157 - 4TET C84 152 4.054 0.108 3.190 - 4TET C85 153 3.951 -0.102 3.103 - 4TET N4 154 3.934 -0.057 2.963 - 4TET C86 155 3.818 -0.067 3.179 - 4TET C87 156 4.087 0.306 2.950 - 4TET C88 157 4.025 0.265 2.831 - 4TET H58 158 3.731 0.426 2.876 - 4TET H59 159 3.838 0.492 3.083 - 4TET H60 160 4.271 0.306 3.442 - 4TET H61 161 4.207 0.746 3.556 - 4TET H62 162 4.284 0.663 3.695 - 4TET H63 163 4.131 0.601 3.634 - 4TET H64 164 4.162 0.712 3.340 - 4TET H65 165 4.060 0.639 3.139 - 4TET H66 166 4.381 0.164 3.281 - 4TET H67 167 4.399 -0.067 3.243 - 4TET H68 168 4.195 -0.198 3.163 - 4TET H69 169 3.961 0.161 3.173 - 4TET H70 170 3.952 -0.212 3.107 - 4TET H71 171 3.913 0.041 2.945 - 4TET H72 172 3.826 -0.085 3.287 - 4TET H73 173 3.739 -0.125 3.130 - 4TET H74 174 3.790 0.037 3.157 - 4TET H75 175 4.189 0.269 2.960 - 4TET H76 176 4.086 0.204 2.765 - 5CAP C89 177 3.012 1.153 2.231 - 5CAP O9 178 3.156 1.136 2.244 - 5CAP H77 179 2.978 1.064 2.178 - 5CAP H78 180 2.995 1.242 2.170 - 5CAP H79 181 2.965 1.158 2.329 - 6CAP C90 182 4.167 -0.440 2.851 - 6CAP C91 183 4.128 -0.309 2.783 - 6CAP C92 184 4.035 -0.335 2.660 - 6CAP C93 185 4.253 -0.227 2.733 - 6CAP O10 186 4.046 -0.245 2.879 - 6CAP C94 187 4.002 -0.118 2.863 - 6CAP O11 188 4.013 -0.042 2.762 - 6CAP H80 189 4.077 -0.478 2.899 - 6CAP H81 190 4.238 -0.422 2.932 - 6CAP H82 191 4.224 -0.502 2.781 - 6CAP H83 192 3.991 -0.246 2.614 - 6CAP H84 193 3.953 -0.404 2.685 - 6CAP H85 194 4.094 -0.372 2.575 - 6CAP H86 195 4.328 -0.235 2.813 - 6CAP H87 196 4.286 -0.278 2.642 - 6CAP H88 197 4.228 -0.121 2.716 - 4.33637 4.33637 4.33637 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176000.0 - 197 - 1TET C1 1 3.481 1.204 2.246 - 1TET O1 2 3.583 1.208 2.175 - 1TET C2 3 3.497 1.178 2.390 - 1TET C3 4 3.392 1.199 2.480 - 1TET C4 5 3.407 1.194 2.620 - 1TET C5 6 3.529 1.144 2.673 - 1TET C6 7 3.555 1.135 2.818 - 1TET C7 8 3.639 1.033 2.888 - 1TET C8 9 3.654 1.047 3.023 - 1TET C9 10 3.609 1.156 3.099 - 1TET O2 11 3.630 1.150 3.237 - 1TET C10 12 3.538 1.229 3.323 - 1TET C11 13 3.528 1.252 3.035 - 1TET C12 14 3.514 1.245 2.896 - 1TET C13 15 3.693 0.913 2.825 - 1TET C14 16 3.822 0.877 2.843 - 1TET C15 17 3.870 0.765 2.778 - 1TET C16 18 3.785 0.691 2.696 - 1TET C17 19 3.655 0.723 2.678 - 1TET C18 20 3.608 0.839 2.740 - 1TET C19 21 3.568 0.642 2.588 - 1TET N1 22 3.535 0.702 2.454 - 1TET C20 23 3.439 0.609 2.655 - 1TET C21 24 3.635 1.113 2.582 - 1TET C22 25 3.619 1.139 2.446 - 1TET H1 26 3.298 1.225 2.432 - 1TET H2 27 3.325 1.230 2.680 - 1TET H3 28 3.711 0.975 3.080 - 1TET H4 29 3.568 1.333 3.319 - 1TET H5 30 3.542 1.191 3.426 - 1TET H6 31 3.434 1.213 3.293 - 1TET H7 32 3.495 1.340 3.089 - 1TET H8 33 3.468 1.329 2.845 - 1TET H9 34 3.886 0.923 2.917 - 1TET H10 35 3.975 0.736 2.778 - 1TET H11 36 3.833 0.607 2.647 - 1TET H12 37 3.509 0.877 2.720 - 1TET H13 38 3.624 0.549 2.569 - 1TET H14 39 3.452 0.763 2.448 - 1TET H15 40 3.450 0.574 2.758 - 1TET H16 41 3.393 0.523 2.606 - 1TET H17 42 3.367 0.691 2.650 - 1TET H18 43 3.730 1.093 2.631 - 1TET H19 44 3.708 1.133 2.384 - 2TET C23 45 3.603 0.675 2.341 - 2TET O3 46 3.710 0.617 2.343 - 2TET C24 47 3.551 0.712 2.206 - 2TET C25 48 3.591 0.652 2.088 - 2TET C26 49 3.532 0.682 1.965 - 2TET C27 50 3.436 0.784 1.958 - 2TET C28 51 3.380 0.825 1.825 - 2TET C29 52 3.239 0.833 1.793 - 2TET C30 53 3.206 0.873 1.664 - 2TET C31 54 3.300 0.923 1.575 - 2TET O4 55 3.260 0.975 1.448 - 2TET C32 56 3.355 1.050 1.369 - 2TET C33 57 3.433 0.922 1.614 - 2TET C34 58 3.471 0.867 1.734 - 2TET C35 59 3.131 0.796 1.888 - 2TET C36 60 3.010 0.864 1.913 - 2TET C37 61 2.915 0.822 2.012 - 2TET C38 62 2.943 0.706 2.080 - 2TET C39 63 3.057 0.633 2.050 - 2TET C40 64 3.149 0.679 1.957 - 2TET C41 65 3.072 0.513 2.139 - 2TET N2 66 3.195 0.446 2.123 - 2TET C42 67 2.958 0.408 2.135 - 2TET C43 68 3.399 0.849 2.073 - 2TET C44 69 3.460 0.817 2.199 - 2TET H20 70 3.658 0.567 2.096 - 2TET H21 71 3.572 0.636 1.875 - 2TET H22 72 3.104 0.886 1.628 - 2TET H23 73 3.309 1.086 1.276 - 2TET H24 74 3.436 0.989 1.328 - 2TET H25 75 3.388 1.133 1.431 - 2TET H26 76 3.511 0.951 1.543 - 2TET H27 77 3.577 0.869 1.760 - 2TET H28 78 2.987 0.949 1.849 - 2TET H29 79 2.822 0.873 2.033 - 2TET H30 80 2.866 0.677 2.151 - 2TET H31 81 3.228 0.609 1.932 - 2TET H32 82 3.066 0.555 2.240 - 2TET H33 83 3.207 0.404 2.031 - 2TET H34 84 2.990 0.325 2.199 - 2TET H35 85 2.943 0.370 2.033 - 2TET H36 86 2.865 0.452 2.171 - 2TET H37 87 3.324 0.927 2.072 - 2TET H38 88 3.422 0.869 2.286 - 3TET C45 89 3.305 0.444 2.206 - 3TET O5 90 3.293 0.506 2.313 - 3TET C46 91 3.431 0.366 2.171 - 3TET C47 92 3.520 0.335 2.276 - 3TET C48 93 3.639 0.264 2.256 - 3TET C49 94 3.678 0.231 2.125 - 3TET C50 95 3.809 0.166 2.100 - 3TET C51 96 3.841 0.046 2.163 - 3TET C52 97 3.956 -0.023 2.136 - 3TET C53 98 4.057 0.027 2.045 - 3TET O6 99 4.173 -0.038 2.032 - 3TET C54 100 4.261 -0.013 1.914 - 3TET C55 101 4.017 0.148 1.985 - 3TET C56 102 3.898 0.213 2.001 - 3TET C57 103 3.743 -0.028 2.248 - 3TET C58 104 3.614 -0.062 2.211 - 3TET C59 105 3.525 -0.128 2.294 - 3TET C60 106 3.571 -0.165 2.419 - 3TET C61 107 3.698 -0.140 2.463 - 3TET C62 108 3.786 -0.069 2.374 - 3TET C63 109 3.740 -0.173 2.607 - 3TET N3 110 3.775 -0.050 2.665 - 3TET C64 111 3.841 -0.281 2.620 - 3TET C65 112 3.599 0.275 2.021 - 3TET C66 113 3.476 0.339 2.043 - 3TET H39 114 3.493 0.367 2.376 - 3TET H40 115 3.699 0.246 2.343 - 3TET H41 116 3.966 -0.122 2.179 - 3TET H42 117 4.345 -0.084 1.909 - 3TET H43 118 4.303 0.087 1.927 - 3TET H44 119 4.204 -0.024 1.821 - 3TET H45 120 4.078 0.183 1.903 - 3TET H46 121 3.879 0.303 1.943 - 3TET H47 122 3.575 -0.053 2.110 - 3TET H48 123 3.426 -0.155 2.260 - 3TET H49 124 3.507 -0.221 2.487 - 3TET H50 125 3.883 -0.041 2.414 - 3TET H51 126 3.646 -0.209 2.650 - 3TET H52 127 3.853 -0.007 2.615 - 3TET H53 128 3.879 -0.289 2.722 - 3TET H54 129 3.925 -0.260 2.554 - 3TET H55 130 3.790 -0.373 2.590 - 3TET H56 131 3.625 0.253 1.918 - 3TET H57 132 3.415 0.377 1.962 - 4TET C67 133 3.747 -0.010 2.798 - 4TET O7 134 3.685 -0.089 2.866 - 4TET C68 135 3.795 0.114 2.845 - 4TET C69 136 3.772 0.160 2.976 - 4TET C70 137 3.831 0.277 3.019 - 4TET C71 138 3.900 0.363 2.935 - 4TET C72 139 3.964 0.488 2.990 - 4TET C73 140 4.100 0.530 2.974 - 4TET C74 141 4.136 0.657 3.027 - 4TET C75 142 4.049 0.738 3.099 - 4TET O8 143 4.097 0.858 3.145 - 4TET C76 144 4.018 0.930 3.239 - 4TET C77 145 3.922 0.695 3.120 - 4TET C78 146 3.883 0.570 3.074 - 4TET C79 147 4.201 0.444 2.908 - 4TET C80 148 4.304 0.491 2.824 - 4TET C81 149 4.391 0.407 2.756 - 4TET C82 150 4.378 0.265 2.760 - 4TET C83 151 4.287 0.214 2.857 - 4TET C84 152 4.201 0.302 2.923 - 4TET C85 153 4.276 0.061 2.851 - 4TET N4 154 4.167 0.031 2.767 - 4TET C86 155 4.243 0.005 2.984 - 4TET C87 156 3.919 0.318 2.801 - 4TET C88 157 3.872 0.193 2.763 - 4TET H58 158 3.712 0.108 3.051 - 4TET H59 159 3.815 0.308 3.122 - 4TET H60 160 4.238 0.693 3.022 - 4TET H61 161 4.063 1.029 3.254 - 4TET H62 162 4.007 0.881 3.335 - 4TET H63 163 3.915 0.950 3.204 - 4TET H64 164 3.855 0.758 3.175 - 4TET H65 165 3.778 0.547 3.083 - 4TET H66 166 4.317 0.598 2.810 - 4TET H67 167 4.471 0.443 2.692 - 4TET H68 168 4.447 0.206 2.700 - 4TET H69 169 4.117 0.258 2.977 - 4TET H70 170 4.370 0.018 2.813 - 4TET H71 171 4.074 0.018 2.811 - 4TET H72 172 4.262 -0.103 2.982 - 4TET H73 173 4.140 0.027 3.013 - 4TET H74 174 4.309 0.052 3.056 - 4TET H75 175 3.980 0.378 2.733 - 4TET H76 176 3.890 0.165 2.660 - 5CAP C89 177 3.338 1.272 2.066 - 5CAP O9 178 3.360 1.238 2.205 - 5CAP H77 179 3.396 1.357 2.031 - 5CAP H78 180 3.235 1.311 2.051 - 5CAP H79 181 3.361 1.186 2.003 - 6CAP C90 182 4.236 -0.153 2.385 - 6CAP C91 183 4.297 -0.017 2.428 - 6CAP C92 184 4.220 0.092 2.351 - 6CAP C93 185 4.435 -0.013 2.379 - 6CAP O10 186 4.299 -0.007 2.571 - 6CAP C94 187 4.176 0.000 2.631 - 6CAP O11 188 4.064 -0.017 2.582 - 6CAP H80 189 4.257 -0.179 2.281 - 6CAP H81 190 4.128 -0.155 2.401 - 6CAP H82 191 4.279 -0.233 2.448 - 6CAP H83 192 4.249 0.188 2.394 - 6CAP H84 193 4.113 0.083 2.364 - 6CAP H85 194 4.245 0.099 2.245 - 6CAP H86 195 4.493 -0.097 2.417 - 6CAP H87 196 4.448 -0.017 2.271 - 6CAP H88 197 4.483 0.081 2.409 - 4.33236 4.33236 4.33236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178000.0 - 197 - 1TET C1 1 3.480 1.106 2.079 - 1TET O1 2 3.559 1.103 1.981 - 1TET C2 3 3.525 1.151 2.214 - 1TET C3 4 3.429 1.157 2.322 - 1TET C4 5 3.459 1.198 2.452 - 1TET C5 6 3.589 1.241 2.474 - 1TET C6 7 3.628 1.291 2.614 - 1TET C7 8 3.745 1.247 2.679 - 1TET C8 9 3.765 1.305 2.808 - 1TET C9 10 3.686 1.405 2.865 - 1TET O2 11 3.706 1.462 2.989 - 1TET C10 12 3.820 1.418 3.058 - 1TET C11 13 3.567 1.435 2.801 - 1TET C12 14 3.543 1.377 2.680 - 1TET C13 15 3.842 1.145 2.621 - 1TET C14 16 3.979 1.188 2.600 - 1TET C15 17 4.077 1.096 2.552 - 1TET C16 18 4.034 0.965 2.513 - 1TET C17 19 3.903 0.924 2.533 - 1TET C18 20 3.804 1.012 2.587 - 1TET C19 21 3.876 0.776 2.493 - 1TET N1 22 3.758 0.769 2.421 - 1TET C20 23 3.860 0.693 2.625 - 1TET C21 24 3.681 1.253 2.372 - 1TET C22 25 3.656 1.199 2.246 - 1TET H1 26 3.329 1.123 2.298 - 1TET H2 27 3.388 1.183 2.533 - 1TET H3 28 3.848 1.263 2.864 - 1TET H4 29 3.912 1.431 3.002 - 1TET H5 30 3.811 1.314 3.092 - 1TET H6 31 3.821 1.480 3.148 - 1TET H7 32 3.489 1.487 2.855 - 1TET H8 33 3.450 1.403 2.631 - 1TET H9 34 4.006 1.290 2.625 - 1TET H10 35 4.181 1.127 2.543 - 1TET H11 36 4.107 0.898 2.468 - 1TET H12 37 3.702 0.981 2.607 - 1TET H13 38 3.955 0.734 2.430 - 1TET H14 39 3.671 0.739 2.466 - 1TET H15 40 3.804 0.603 2.597 - 1TET H16 41 3.807 0.749 2.703 - 1TET H17 42 3.952 0.674 2.678 - 1TET H18 43 3.781 1.281 2.400 - 1TET H19 44 3.737 1.197 2.175 - 2TET C23 45 3.753 0.768 2.283 - 2TET O3 46 3.861 0.794 2.218 - 2TET C24 47 3.625 0.750 2.214 - 2TET C25 48 3.625 0.711 2.078 - 2TET C26 49 3.503 0.710 2.006 - 2TET C27 50 3.378 0.719 2.070 - 2TET C28 51 3.247 0.703 1.997 - 2TET C29 52 3.127 0.670 2.065 - 2TET C30 53 3.010 0.686 1.986 - 2TET C31 54 3.012 0.727 1.854 - 2TET O4 55 2.886 0.721 1.804 - 2TET C32 56 2.857 0.816 1.704 - 2TET C33 57 3.128 0.763 1.792 - 2TET C34 58 3.251 0.757 1.870 - 2TET C35 59 3.106 0.629 2.205 - 2TET C36 60 3.012 0.688 2.286 - 2TET C37 61 2.996 0.651 2.420 - 2TET C38 62 3.083 0.552 2.473 - 2TET C39 63 3.173 0.485 2.396 - 2TET C40 64 3.179 0.520 2.260 - 2TET C41 65 3.257 0.378 2.457 - 2TET N2 66 3.376 0.363 2.376 - 2TET C42 67 3.174 0.252 2.459 - 2TET C43 68 3.381 0.765 2.208 - 2TET C44 69 3.501 0.778 2.276 - 2TET H20 70 3.719 0.695 2.027 - 2TET H21 71 3.512 0.677 1.904 - 2TET H22 72 2.922 0.651 2.039 - 2TET H23 73 2.924 0.821 1.617 - 2TET H24 74 2.858 0.918 1.741 - 2TET H25 75 2.757 0.808 1.660 - 2TET H26 76 3.132 0.806 1.693 - 2TET H27 77 3.343 0.793 1.826 - 2TET H28 78 2.945 0.763 2.247 - 2TET H29 79 2.926 0.705 2.485 - 2TET H30 80 3.071 0.536 2.579 - 2TET H31 81 3.251 0.468 2.198 - 2TET H32 82 3.265 0.400 2.564 - 2TET H33 83 3.383 0.277 2.323 - 2TET H34 84 3.144 0.214 2.362 - 2TET H35 85 3.090 0.261 2.528 - 2TET H36 86 3.234 0.170 2.501 - 2TET H37 87 3.297 0.783 2.275 - 2TET H38 88 3.499 0.811 2.379 - 3TET C45 89 3.496 0.429 2.404 - 3TET O5 90 3.497 0.522 2.484 - 3TET C46 91 3.612 0.407 2.312 - 3TET C47 92 3.744 0.450 2.344 - 3TET C48 93 3.849 0.432 2.262 - 3TET C49 94 3.825 0.367 2.142 - 3TET C50 95 3.943 0.352 2.047 - 3TET C51 96 3.968 0.237 1.979 - 3TET C52 97 4.086 0.231 1.899 - 3TET C53 98 4.174 0.337 1.882 - 3TET O6 99 4.288 0.318 1.814 - 3TET C54 100 4.400 0.387 1.864 - 3TET C55 101 4.142 0.454 1.953 - 3TET C56 102 4.028 0.461 2.028 - 3TET C57 103 3.898 0.107 1.998 - 3TET C58 104 3.860 0.026 1.892 - 3TET C59 105 3.792 -0.093 1.912 - 3TET C60 106 3.768 -0.144 2.044 - 3TET C61 107 3.800 -0.070 2.154 - 3TET C62 108 3.866 0.054 2.129 - 3TET C63 109 3.756 -0.109 2.296 - 3TET N3 110 3.779 -0.005 2.399 - 3TET C64 111 3.820 -0.239 2.348 - 3TET C65 112 3.699 0.323 2.105 - 3TET C66 113 3.586 0.343 2.191 - 3TET H39 114 3.763 0.496 2.440 - 3TET H40 115 3.947 0.476 2.278 - 3TET H41 116 4.106 0.135 1.854 - 3TET H42 117 4.489 0.351 1.813 - 3TET H43 118 4.414 0.374 1.972 - 3TET H44 119 4.392 0.494 1.838 - 3TET H45 120 4.203 0.543 1.940 - 3TET H46 121 4.023 0.555 2.083 - 3TET H47 122 3.873 0.059 1.789 - 3TET H48 123 3.747 -0.149 1.832 - 3TET H49 124 3.703 -0.230 2.044 - 3TET H50 125 3.896 0.123 2.207 - 3TET H51 126 3.649 -0.131 2.285 - 3TET H52 127 3.868 -0.015 2.448 - 3TET H53 128 3.927 -0.230 2.375 - 3TET H54 129 3.809 -0.318 2.275 - 3TET H55 130 3.770 -0.276 2.438 - 3TET H56 131 3.685 0.279 2.007 - 3TET H57 132 3.492 0.310 2.150 - 4TET C67 133 3.686 0.086 2.438 - 4TET O7 134 3.573 0.077 2.393 - 4TET C68 135 3.706 0.160 2.561 - 4TET C69 136 3.590 0.200 2.635 - 4TET C70 137 3.610 0.276 2.752 - 4TET C71 138 3.741 0.305 2.795 - 4TET C72 139 3.764 0.401 2.907 - 4TET C73 140 3.862 0.392 3.013 - 4TET C74 141 3.875 0.509 3.093 - 4TET C75 142 3.795 0.625 3.085 - 4TET O8 143 3.825 0.731 3.165 - 4TET C76 144 3.728 0.838 3.194 - 4TET C77 145 3.699 0.624 2.988 - 4TET C78 146 3.684 0.518 2.899 - 4TET C79 147 3.954 0.276 3.032 - 4TET C80 148 4.090 0.291 3.073 - 4TET C81 149 4.173 0.186 3.099 - 4TET C82 150 4.123 0.063 3.071 - 4TET C83 151 3.991 0.039 3.028 - 4TET C84 152 3.903 0.145 3.009 - 4TET C85 153 3.945 -0.100 2.989 - 4TET N4 154 3.916 -0.105 2.845 - 4TET C86 155 3.818 -0.143 3.061 - 4TET C87 156 3.854 0.264 2.725 - 4TET C88 157 3.835 0.188 2.604 - 4TET H58 158 3.489 0.181 2.603 - 4TET H59 159 3.531 0.319 2.812 - 4TET H60 160 3.948 0.508 3.173 - 4TET H61 161 3.628 0.794 3.195 - 4TET H62 162 3.736 0.917 3.119 - 4TET H63 163 3.743 0.886 3.292 - 4TET H64 164 3.637 0.712 2.978 - 4TET H65 165 3.615 0.522 2.816 - 4TET H66 166 4.123 0.393 3.092 - 4TET H67 167 4.278 0.199 3.122 - 4TET H68 168 4.193 -0.018 3.092 - 4TET H69 169 3.801 0.129 2.976 - 4TET H70 170 4.027 -0.167 3.018 - 4TET H71 171 3.838 -0.046 2.812 - 4TET H72 172 3.837 -0.113 3.164 - 4TET H73 173 3.817 -0.252 3.055 - 4TET H74 174 3.729 -0.103 3.011 - 4TET H75 175 3.956 0.292 2.751 - 4TET H76 176 3.927 0.166 2.552 - 5CAP C89 177 3.285 1.097 1.938 - 5CAP O9 178 3.339 1.078 2.070 - 5CAP H77 179 3.177 1.109 1.945 - 5CAP H78 180 3.310 1.010 1.876 - 5CAP H79 181 3.329 1.190 1.900 - 6CAP C90 182 4.232 -0.265 2.577 - 6CAP C91 183 4.247 -0.168 2.693 - 6CAP C92 184 4.266 -0.029 2.646 - 6CAP C93 185 4.375 -0.206 2.778 - 6CAP O10 186 4.134 -0.179 2.787 - 6CAP C94 187 4.013 -0.129 2.750 - 6CAP O11 188 3.976 -0.108 2.633 - 6CAP H80 189 4.156 -0.231 2.505 - 6CAP H81 190 4.211 -0.365 2.613 - 6CAP H82 191 4.319 -0.271 2.512 - 6CAP H83 192 4.262 0.043 2.727 - 6CAP H84 193 4.199 -0.003 2.563 - 6CAP H85 194 4.363 -0.023 2.594 - 6CAP H86 195 4.379 -0.314 2.800 - 6CAP H87 196 4.470 -0.179 2.735 - 6CAP H88 197 4.370 -0.159 2.876 - 4.34401 4.34401 4.34401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188000.0 - 197 - 1TET C1 1 3.643 1.085 2.040 - 1TET O1 2 3.529 1.074 1.992 - 1TET C2 3 3.650 1.134 2.177 - 1TET C3 4 3.531 1.136 2.258 - 1TET C4 5 3.541 1.193 2.392 - 1TET C5 6 3.661 1.252 2.440 - 1TET C6 7 3.669 1.293 2.580 - 1TET C7 8 3.770 1.245 2.665 - 1TET C8 9 3.782 1.300 2.796 - 1TET C9 10 3.691 1.400 2.840 - 1TET O2 11 3.710 1.429 2.972 - 1TET C10 12 3.626 1.541 3.020 - 1TET C11 13 3.588 1.446 2.752 - 1TET C12 14 3.583 1.394 2.623 - 1TET C13 15 3.860 1.139 2.631 - 1TET C14 16 4.001 1.162 2.615 - 1TET C15 17 4.090 1.058 2.583 - 1TET C16 18 4.039 0.924 2.573 - 1TET C17 19 3.901 0.897 2.581 - 1TET C18 20 3.814 1.007 2.601 - 1TET C19 21 3.842 0.755 2.568 - 1TET N1 22 3.728 0.756 2.469 - 1TET C20 23 3.792 0.716 2.700 - 1TET C21 24 3.780 1.245 2.353 - 1TET C22 25 3.771 1.191 2.228 - 1TET H1 26 3.432 1.103 2.230 - 1TET H2 27 3.455 1.172 2.452 - 1TET H3 28 3.856 1.262 2.865 - 1TET H4 29 3.641 1.624 2.951 - 1TET H5 30 3.666 1.579 3.113 - 1TET H6 31 3.521 1.511 3.034 - 1TET H7 32 3.519 1.523 2.781 - 1TET H8 33 3.500 1.420 2.559 - 1TET H9 34 4.047 1.261 2.616 - 1TET H10 35 4.195 1.082 2.579 - 1TET H11 36 4.112 0.848 2.547 - 1TET H12 37 3.708 0.985 2.600 - 1TET H13 38 3.919 0.684 2.536 - 1TET H14 39 3.637 0.720 2.497 - 1TET H15 40 3.729 0.627 2.702 - 1TET H16 41 3.728 0.789 2.752 - 1TET H17 42 3.875 0.686 2.764 - 1TET H18 43 3.874 1.280 2.393 - 1TET H19 44 3.865 1.188 2.172 - 2TET C23 45 3.741 0.764 2.333 - 2TET O3 46 3.857 0.754 2.290 - 2TET C24 47 3.623 0.753 2.249 - 2TET C25 48 3.500 0.789 2.306 - 2TET C26 49 3.384 0.766 2.234 - 2TET C27 50 3.386 0.716 2.099 - 2TET C28 51 3.264 0.707 2.021 - 2TET C29 52 3.144 0.654 2.073 - 2TET C30 53 3.031 0.645 1.986 - 2TET C31 54 3.026 0.698 1.854 - 2TET O4 55 2.914 0.689 1.778 - 2TET C32 56 2.923 0.736 1.645 - 2TET C33 57 3.148 0.750 1.811 - 2TET C34 58 3.264 0.758 1.890 - 2TET C35 59 3.124 0.607 2.207 - 2TET C36 60 3.018 0.661 2.277 - 2TET C37 61 3.001 0.628 2.409 - 2TET C38 62 3.070 0.519 2.465 - 2TET C39 63 3.174 0.458 2.395 - 2TET C40 64 3.197 0.499 2.260 - 2TET C41 65 3.265 0.358 2.464 - 2TET N2 66 3.392 0.348 2.410 - 2TET C42 67 3.206 0.221 2.462 - 2TET C43 68 3.511 0.687 2.042 - 2TET C44 69 3.626 0.708 2.121 - 2TET H20 70 3.494 0.815 2.411 - 2TET H21 71 3.291 0.784 2.286 - 2TET H22 72 2.943 0.597 2.025 - 2TET H23 73 2.830 0.719 1.590 - 2TET H24 74 3.000 0.678 1.593 - 2TET H25 75 2.942 0.844 1.645 - 2TET H26 76 3.161 0.802 1.716 - 2TET H27 77 3.352 0.810 1.856 - 2TET H28 78 2.957 0.735 2.226 - 2TET H29 79 2.932 0.684 2.472 - 2TET H30 80 3.039 0.487 2.564 - 2TET H31 81 3.276 0.456 2.200 - 2TET H32 82 3.273 0.390 2.568 - 2TET H33 83 3.409 0.277 2.339 - 2TET H34 84 3.203 0.182 2.360 - 2TET H35 85 3.106 0.227 2.507 - 2TET H36 86 3.268 0.154 2.522 - 2TET H37 87 3.518 0.655 1.939 - 2TET H38 88 3.722 0.679 2.078 - 3TET C45 89 3.501 0.433 2.438 - 3TET O5 90 3.500 0.522 2.522 - 3TET C46 91 3.613 0.424 2.348 - 3TET C47 92 3.744 0.462 2.393 - 3TET C48 93 3.852 0.448 2.304 - 3TET C49 94 3.830 0.382 2.178 - 3TET C50 95 3.948 0.381 2.080 - 3TET C51 96 3.978 0.277 1.992 - 3TET C52 97 4.078 0.292 1.896 - 3TET C53 98 4.161 0.401 1.890 - 3TET O6 99 4.260 0.398 1.792 - 3TET C54 100 4.360 0.493 1.804 - 3TET C55 101 4.134 0.504 1.975 - 3TET C56 102 4.033 0.491 2.076 - 3TET C57 103 3.923 0.141 2.006 - 3TET C58 104 3.879 0.065 1.901 - 3TET C59 105 3.822 -0.062 1.909 - 3TET C60 106 3.818 -0.125 2.035 - 3TET C61 107 3.869 -0.054 2.148 - 3TET C62 108 3.917 0.080 2.132 - 3TET C63 109 3.859 -0.109 2.287 - 3TET N3 110 3.831 -0.016 2.399 - 3TET C64 111 3.990 -0.181 2.325 - 3TET C65 112 3.703 0.347 2.133 - 3TET C66 113 3.592 0.361 2.221 - 3TET H39 114 3.758 0.506 2.491 - 3TET H40 115 3.946 0.494 2.330 - 3TET H41 116 4.095 0.208 1.827 - 3TET H42 117 4.311 0.590 1.792 - 3TET H43 118 4.434 0.472 1.725 - 3TET H44 119 4.410 0.489 1.901 - 3TET H45 120 4.197 0.592 1.983 - 3TET H46 121 4.018 0.578 2.139 - 3TET H47 122 3.881 0.104 1.799 - 3TET H48 123 3.774 -0.111 1.825 - 3TET H49 124 3.775 -0.225 2.043 - 3TET H50 125 3.948 0.136 2.219 - 3TET H51 126 3.771 -0.174 2.285 - 3TET H52 127 3.899 -0.008 2.475 - 3TET H53 128 3.983 -0.248 2.412 - 3TET H54 129 4.070 -0.113 2.355 - 3TET H55 130 4.019 -0.244 2.241 - 3TET H56 131 3.696 0.314 2.030 - 3TET H57 132 3.499 0.324 2.179 - 4TET C67 133 3.709 0.043 2.427 - 4TET O7 134 3.619 0.021 2.351 - 4TET C68 135 3.694 0.126 2.543 - 4TET C69 136 3.567 0.145 2.611 - 4TET C70 137 3.548 0.232 2.718 - 4TET C71 138 3.653 0.313 2.767 - 4TET C72 139 3.638 0.399 2.883 - 4TET C73 140 3.717 0.398 2.998 - 4TET C74 141 3.694 0.494 3.099 - 4TET C75 142 3.581 0.583 3.093 - 4TET O8 143 3.559 0.666 3.197 - 4TET C76 144 3.425 0.687 3.239 - 4TET C77 145 3.501 0.589 2.974 - 4TET C78 146 3.531 0.497 2.874 - 4TET C79 147 3.833 0.318 3.021 - 4TET C80 148 3.952 0.373 3.070 - 4TET C81 149 4.064 0.298 3.096 - 4TET C82 150 4.060 0.160 3.065 - 4TET C83 151 3.944 0.101 3.020 - 4TET C84 152 3.829 0.178 2.995 - 4TET C85 153 3.942 -0.040 2.971 - 4TET N4 154 3.928 -0.036 2.826 - 4TET C86 155 3.822 -0.114 3.032 - 4TET C87 156 3.774 0.302 2.697 - 4TET C88 157 3.798 0.210 2.592 - 4TET H58 158 3.489 0.077 2.578 - 4TET H59 159 3.451 0.227 2.768 - 4TET H60 160 3.761 0.498 3.185 - 4TET H61 161 3.434 0.731 3.339 - 4TET H62 162 3.362 0.598 3.240 - 4TET H63 163 3.377 0.764 3.178 - 4TET H64 164 3.428 0.664 2.948 - 4TET H65 165 3.468 0.514 2.788 - 4TET H66 166 3.963 0.480 3.082 - 4TET H67 167 4.161 0.340 3.119 - 4TET H68 168 4.147 0.096 3.073 - 4TET H69 169 3.741 0.136 2.945 - 4TET H70 170 4.034 -0.086 3.008 - 4TET H71 171 3.879 0.046 2.791 - 4TET H72 172 3.730 -0.060 3.010 - 4TET H73 173 3.836 -0.113 3.141 - 4TET H74 174 3.814 -0.217 2.996 - 4TET H75 175 3.856 0.362 2.735 - 4TET H76 176 3.896 0.200 2.548 - 5CAP C89 177 3.750 1.037 1.827 - 5CAP O9 178 3.760 1.064 1.971 - 5CAP H77 179 3.710 0.937 1.803 - 5CAP H78 180 3.853 1.037 1.788 - 5CAP H79 181 3.687 1.115 1.783 - 6CAP C90 182 4.184 -0.312 2.657 - 6CAP C91 183 4.244 -0.194 2.725 - 6CAP C92 184 4.326 -0.104 2.630 - 6CAP C93 185 4.339 -0.242 2.838 - 6CAP O10 186 4.144 -0.124 2.799 - 6CAP C94 187 4.032 -0.069 2.744 - 6CAP O11 188 4.016 -0.036 2.626 - 6CAP H80 189 4.264 -0.372 2.614 - 6CAP H81 190 4.119 -0.296 2.570 - 6CAP H82 191 4.134 -0.370 2.736 - 6CAP H83 192 4.421 -0.155 2.610 - 6CAP H84 193 4.340 -0.006 2.678 - 6CAP H85 194 4.275 -0.088 2.535 - 6CAP H86 195 4.282 -0.303 2.909 - 6CAP H87 196 4.421 -0.302 2.798 - 6CAP H88 197 4.371 -0.149 2.887 - 4.34230 4.34230 4.34230 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194000.0 - 197 - 1TET C1 1 3.643 1.093 2.014 - 1TET O1 2 3.540 1.074 1.951 - 1TET C2 3 3.626 1.157 2.153 - 1TET C3 4 3.508 1.156 2.228 - 1TET C4 5 3.495 1.198 2.357 - 1TET C5 6 3.609 1.256 2.421 - 1TET C6 7 3.604 1.315 2.552 - 1TET C7 8 3.709 1.297 2.649 - 1TET C8 9 3.705 1.367 2.768 - 1TET C9 10 3.600 1.452 2.797 - 1TET O2 11 3.596 1.529 2.909 - 1TET C10 12 3.596 1.453 3.034 - 1TET C11 13 3.496 1.453 2.705 - 1TET C12 14 3.498 1.389 2.584 - 1TET C13 15 3.815 1.202 2.637 - 1TET C14 16 3.949 1.240 2.658 - 1TET C15 17 4.050 1.139 2.658 - 1TET C16 18 4.017 1.006 2.635 - 1TET C17 19 3.886 0.973 2.598 - 1TET C18 20 3.788 1.074 2.606 - 1TET C19 21 3.856 0.829 2.559 - 1TET N1 22 3.732 0.828 2.479 - 1TET C20 23 3.829 0.756 2.686 - 1TET C21 24 3.728 1.273 2.343 - 1TET C22 25 3.738 1.218 2.216 - 1TET H1 26 3.425 1.104 2.183 - 1TET H2 27 3.403 1.194 2.413 - 1TET H3 28 3.785 1.349 2.840 - 1TET H4 29 3.520 1.375 3.029 - 1TET H5 30 3.577 1.509 3.127 - 1TET H6 31 3.682 1.388 3.045 - 1TET H7 32 3.407 1.508 2.734 - 1TET H8 33 3.408 1.405 2.526 - 1TET H9 34 3.980 1.341 2.683 - 1TET H10 35 4.154 1.157 2.680 - 1TET H11 36 4.095 0.931 2.642 - 1TET H12 37 3.685 1.041 2.596 - 1TET H13 38 3.942 0.786 2.507 - 1TET H14 39 3.646 0.803 2.527 - 1TET H15 40 3.924 0.760 2.741 - 1TET H16 41 3.817 0.648 2.676 - 1TET H17 42 3.748 0.809 2.738 - 1TET H18 43 3.811 1.322 2.392 - 1TET H19 44 3.836 1.215 2.168 - 2TET C23 45 3.725 0.832 2.343 - 2TET O3 46 3.835 0.836 2.282 - 2TET C24 47 3.601 0.816 2.267 - 2TET C25 48 3.599 0.786 2.129 - 2TET C26 49 3.481 0.773 2.053 - 2TET C27 50 3.357 0.790 2.115 - 2TET C28 51 3.236 0.777 2.034 - 2TET C29 52 3.112 0.708 2.078 - 2TET C30 53 2.998 0.712 1.996 - 2TET C31 54 3.002 0.773 1.866 - 2TET O4 55 2.898 0.777 1.774 - 2TET C32 56 2.784 0.691 1.795 - 2TET C33 57 3.118 0.838 1.827 - 2TET C34 58 3.231 0.842 1.910 - 2TET C35 59 3.101 0.633 2.205 - 2TET C36 60 2.991 0.647 2.285 - 2TET C37 61 2.968 0.568 2.403 - 2TET C38 62 3.061 0.472 2.442 - 2TET C39 63 3.179 0.459 2.365 - 2TET C40 64 3.200 0.534 2.246 - 2TET C41 65 3.279 0.349 2.406 - 2TET N2 66 3.413 0.370 2.348 - 2TET C42 67 3.235 0.209 2.356 - 2TET C43 68 3.363 0.808 2.254 - 2TET C44 69 3.477 0.819 2.329 - 2TET H20 70 3.689 0.772 2.070 - 2TET H21 71 3.489 0.749 1.948 - 2TET H22 72 2.909 0.659 2.030 - 2TET H23 73 2.697 0.729 1.739 - 2TET H24 74 2.746 0.689 1.898 - 2TET H25 75 2.796 0.589 1.758 - 2TET H26 76 3.120 0.897 1.736 - 2TET H27 77 3.314 0.903 1.877 - 2TET H28 78 2.922 0.726 2.262 - 2TET H29 79 2.876 0.573 2.460 - 2TET H30 80 3.054 0.412 2.532 - 2TET H31 81 3.294 0.529 2.190 - 2TET H32 82 3.282 0.353 2.516 - 2TET H33 83 3.452 0.299 2.286 - 2TET H34 84 3.308 0.132 2.384 - 2TET H35 85 3.227 0.205 2.247 - 2TET H36 86 3.137 0.177 2.392 - 2TET H37 87 3.267 0.821 2.303 - 2TET H38 88 3.466 0.838 2.435 - 3TET C45 89 3.514 0.444 2.405 - 3TET O5 90 3.483 0.526 2.495 - 3TET C46 91 3.653 0.428 2.343 - 3TET C47 92 3.772 0.459 2.411 - 3TET C48 93 3.900 0.439 2.357 - 3TET C49 94 3.915 0.373 2.231 - 3TET C50 95 4.055 0.350 2.177 - 3TET C51 96 4.092 0.227 2.117 - 3TET C52 97 4.230 0.219 2.079 - 3TET C53 98 4.322 0.324 2.093 - 3TET O6 99 4.458 0.308 2.053 - 3TET C54 100 4.525 0.417 1.983 - 3TET C55 101 4.288 0.441 2.153 - 3TET C56 102 4.155 0.452 2.189 - 3TET C57 103 4.005 0.107 2.087 - 3TET C58 104 3.995 0.053 1.961 - 3TET C59 105 3.912 -0.057 1.936 - 3TET C60 106 3.832 -0.109 2.037 - 3TET C61 107 3.846 -0.063 2.169 - 3TET C62 108 3.937 0.041 2.194 - 3TET C63 109 3.763 -0.131 2.275 - 3TET N3 110 3.752 -0.051 2.395 - 3TET C64 111 3.825 -0.263 2.316 - 3TET C65 112 3.795 0.329 2.162 - 3TET C66 113 3.668 0.359 2.222 - 3TET H39 114 3.768 0.508 2.507 - 3TET H40 115 3.983 0.478 2.415 - 3TET H41 116 4.266 0.127 2.032 - 3TET H42 117 4.633 0.411 1.992 - 3TET H43 118 4.494 0.517 2.011 - 3TET H44 119 4.514 0.408 1.874 - 3TET H45 120 4.352 0.527 2.170 - 3TET H46 121 4.123 0.547 2.230 - 3TET H47 122 4.045 0.104 1.878 - 3TET H48 123 3.892 -0.087 1.833 - 3TET H49 124 3.754 -0.178 2.010 - 3TET H50 125 3.955 0.070 2.298 - 3TET H51 126 3.666 -0.150 2.228 - 3TET H52 127 3.818 -0.074 2.469 - 3TET H53 128 3.926 -0.249 2.355 - 3TET H54 129 3.826 -0.333 2.231 - 3TET H55 130 3.765 -0.313 2.393 - 3TET H56 131 3.798 0.283 2.064 - 3TET H57 132 3.582 0.336 2.161 - 4TET C67 133 3.638 0.024 2.421 - 4TET O7 134 3.539 0.017 2.346 - 4TET C68 135 3.647 0.120 2.535 - 4TET C69 136 3.537 0.152 2.613 - 4TET C70 137 3.547 0.246 2.713 - 4TET C71 138 3.662 0.313 2.747 - 4TET C72 139 3.671 0.408 2.860 - 4TET C73 140 3.771 0.409 2.955 - 4TET C74 141 3.776 0.510 3.058 - 4TET C75 142 3.661 0.588 3.075 - 4TET O8 143 3.652 0.666 3.190 - 4TET C76 144 3.569 0.782 3.196 - 4TET C77 145 3.566 0.591 2.971 - 4TET C78 146 3.569 0.502 2.867 - 4TET C79 147 3.873 0.299 2.962 - 4TET C80 148 4.008 0.340 2.965 - 4TET C81 149 4.110 0.243 2.969 - 4TET C82 150 4.074 0.110 2.963 - 4TET C83 151 3.947 0.070 2.945 - 4TET C84 152 3.842 0.164 2.949 - 4TET C85 153 3.902 -0.076 2.930 - 4TET N4 154 3.888 -0.099 2.788 - 4TET C86 155 3.773 -0.121 3.000 - 4TET C87 156 3.773 0.280 2.669 - 4TET C88 157 3.772 0.185 2.561 - 4TET H58 158 3.445 0.098 2.592 - 4TET H59 159 3.460 0.273 2.773 - 4TET H60 160 3.850 0.512 3.137 - 4TET H61 161 3.588 0.832 3.292 - 4TET H62 162 3.463 0.759 3.180 - 4TET H63 163 3.596 0.848 3.113 - 4TET H64 164 3.477 0.653 2.966 - 4TET H65 165 3.484 0.512 2.802 - 4TET H66 166 4.033 0.445 2.972 - 4TET H67 167 4.214 0.270 2.966 - 4TET H68 168 4.156 0.039 2.968 - 4TET H69 169 3.738 0.135 2.941 - 4TET H70 170 3.981 -0.144 2.963 - 4TET H71 171 3.830 -0.036 2.732 - 4TET H72 172 3.769 -0.095 3.106 - 4TET H73 173 3.762 -0.230 2.987 - 4TET H74 174 3.683 -0.080 2.952 - 4TET H75 175 3.870 0.324 2.694 - 4TET H76 176 3.860 0.156 2.503 - 5CAP C89 177 3.787 1.065 1.819 - 5CAP O9 178 3.771 1.086 1.968 - 5CAP H77 179 3.892 1.071 1.789 - 5CAP H78 180 3.734 1.143 1.765 - 5CAP H79 181 3.739 0.976 1.778 - 6CAP C90 182 4.161 -0.361 2.588 - 6CAP C91 183 4.217 -0.240 2.667 - 6CAP C92 184 4.275 -0.127 2.573 - 6CAP C93 185 4.325 -0.293 2.761 - 6CAP O10 186 4.111 -0.188 2.757 - 6CAP C94 187 3.987 -0.149 2.708 - 6CAP O11 188 3.961 -0.128 2.590 - 6CAP H80 189 4.237 -0.436 2.568 - 6CAP H81 190 4.119 -0.329 2.491 - 6CAP H82 191 4.078 -0.396 2.649 - 6CAP H83 192 4.360 -0.169 2.517 - 6CAP H84 193 4.310 -0.047 2.639 - 6CAP H85 194 4.199 -0.093 2.502 - 6CAP H86 195 4.374 -0.206 2.804 - 6CAP H87 196 4.272 -0.354 2.834 - 6CAP H88 197 4.397 -0.348 2.700 - 4.34813 4.34813 4.34813 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200000.0 - 197 - 1TET C1 1 3.555 1.055 2.030 - 1TET O1 2 3.436 1.039 2.000 - 1TET C2 3 3.595 1.123 2.155 - 1TET C3 4 3.499 1.163 2.251 - 1TET C4 5 3.538 1.227 2.370 - 1TET C5 6 3.675 1.247 2.401 - 1TET C6 7 3.716 1.319 2.525 - 1TET C7 8 3.811 1.279 2.615 - 1TET C8 9 3.838 1.360 2.728 - 1TET C9 10 3.769 1.480 2.752 - 1TET O2 11 3.800 1.565 2.856 - 1TET C10 12 3.853 1.509 2.976 - 1TET C11 13 3.677 1.523 2.665 - 1TET C12 14 3.648 1.443 2.554 - 1TET C13 15 3.872 1.146 2.608 - 1TET C14 16 4.011 1.138 2.633 - 1TET C15 17 4.073 1.012 2.629 - 1TET C16 18 4.003 0.893 2.609 - 1TET C17 19 3.866 0.902 2.587 - 1TET C18 20 3.798 1.028 2.576 - 1TET C19 21 3.796 0.774 2.564 - 1TET N1 22 3.692 0.780 2.469 - 1TET C20 23 3.727 0.726 2.691 - 1TET C21 24 3.773 1.210 2.311 - 1TET C22 25 3.732 1.145 2.193 - 1TET H1 26 3.393 1.158 2.230 - 1TET H2 27 3.461 1.268 2.434 - 1TET H3 28 3.912 1.326 2.801 - 1TET H4 29 3.949 1.458 2.960 - 1TET H5 30 3.784 1.438 3.023 - 1TET H6 31 3.871 1.585 3.053 - 1TET H7 32 3.627 1.617 2.688 - 1TET H8 33 3.588 1.483 2.473 - 1TET H9 34 4.068 1.228 2.653 - 1TET H10 35 4.179 0.995 2.647 - 1TET H11 36 4.057 0.799 2.611 - 1TET H12 37 3.691 1.034 2.560 - 1TET H13 38 3.873 0.703 2.536 - 1TET H14 39 3.601 0.753 2.505 - 1TET H15 40 3.667 0.636 2.669 - 1TET H16 41 3.657 0.801 2.730 - 1TET H17 42 3.803 0.704 2.766 - 1TET H18 43 3.879 1.231 2.324 - 1TET H19 44 3.815 1.113 2.130 - 2TET C23 45 3.698 0.784 2.328 - 2TET O3 46 3.813 0.780 2.278 - 2TET C24 47 3.573 0.765 2.256 - 2TET C25 48 3.448 0.807 2.314 - 2TET C26 49 3.325 0.776 2.254 - 2TET C27 50 3.326 0.720 2.123 - 2TET C28 51 3.197 0.701 2.048 - 2TET C29 52 3.082 0.639 2.104 - 2TET C30 53 2.967 0.643 2.028 - 2TET C31 54 2.962 0.713 1.908 - 2TET O4 55 2.840 0.701 1.848 - 2TET C32 56 2.829 0.737 1.707 - 2TET C33 57 3.073 0.779 1.854 - 2TET C34 58 3.191 0.776 1.925 - 2TET C35 59 3.076 0.566 2.233 - 2TET C36 60 2.973 0.599 2.319 - 2TET C37 61 2.963 0.533 2.439 - 2TET C38 62 3.054 0.440 2.482 - 2TET C39 63 3.163 0.401 2.399 - 2TET C40 64 3.169 0.468 2.272 - 2TET C41 65 3.269 0.298 2.439 - 2TET N2 66 3.398 0.311 2.371 - 2TET C42 67 3.212 0.162 2.414 - 2TET C43 68 3.451 0.684 2.068 - 2TET C44 69 3.574 0.701 2.130 - 2TET H20 70 3.456 0.856 2.411 - 2TET H21 71 3.234 0.803 2.306 - 2TET H22 72 2.875 0.599 2.065 - 2TET H23 73 2.840 0.844 1.690 - 2TET H24 74 2.730 0.708 1.670 - 2TET H25 75 2.910 0.683 1.657 - 2TET H26 76 3.075 0.830 1.758 - 2TET H27 77 3.279 0.827 1.888 - 2TET H28 78 2.900 0.676 2.293 - 2TET H29 79 2.874 0.560 2.496 - 2TET H30 80 3.044 0.400 2.583 - 2TET H31 81 3.246 0.445 2.199 - 2TET H32 82 3.283 0.320 2.545 - 2TET H33 83 3.438 0.230 2.324 - 2TET H34 84 3.273 0.078 2.448 - 2TET H35 85 3.184 0.150 2.310 - 2TET H36 86 3.122 0.152 2.476 - 2TET H37 87 3.454 0.630 1.973 - 2TET H38 88 3.663 0.666 2.081 - 3TET C45 89 3.482 0.418 2.396 - 3TET O5 90 3.453 0.505 2.477 - 3TET C46 91 3.620 0.425 2.339 - 3TET C47 92 3.733 0.475 2.406 - 3TET C48 93 3.860 0.470 2.350 - 3TET C49 94 3.877 0.414 2.221 - 3TET C50 95 4.018 0.412 2.163 - 3TET C51 96 4.065 0.302 2.082 - 3TET C52 97 4.185 0.315 2.016 - 3TET C53 98 4.270 0.426 2.023 - 3TET O6 99 4.391 0.436 1.963 - 3TET C54 100 4.434 0.334 1.868 - 3TET C55 101 4.221 0.536 2.102 - 3TET C56 102 4.102 0.521 2.177 - 3TET C57 103 3.993 0.176 2.063 - 3TET C58 104 3.957 0.139 1.931 - 3TET C59 105 3.876 0.031 1.901 - 3TET C60 106 3.825 -0.045 2.011 - 3TET C61 107 3.844 -0.016 2.144 - 3TET C62 108 3.935 0.097 2.166 - 3TET C63 109 3.778 -0.094 2.254 - 3TET N3 110 3.763 -0.011 2.374 - 3TET C64 111 3.867 -0.212 2.296 - 3TET C65 112 3.771 0.374 2.152 - 3TET C66 113 3.642 0.375 2.208 - 3TET H39 114 3.717 0.523 2.502 - 3TET H40 115 3.947 0.502 2.407 - 3TET H41 116 4.210 0.235 1.947 - 3TET H42 117 4.371 0.329 1.779 - 3TET H43 118 4.436 0.235 1.915 - 3TET H44 119 4.535 0.359 1.834 - 3TET H45 120 4.282 0.625 2.113 - 3TET H46 121 4.075 0.605 2.241 - 3TET H47 122 3.995 0.198 1.849 - 3TET H48 123 3.849 0.016 1.798 - 3TET H49 124 3.764 -0.128 1.979 - 3TET H50 125 3.950 0.134 2.266 - 3TET H51 126 3.682 -0.137 2.225 - 3TET H52 127 3.830 -0.013 2.450 - 3TET H53 128 3.966 -0.182 2.331 - 3TET H54 129 3.882 -0.268 2.202 - 3TET H55 130 3.812 -0.272 2.369 - 3TET H56 131 3.780 0.342 2.049 - 3TET H57 132 3.567 0.341 2.137 - 4TET C67 133 3.656 0.061 2.418 - 4TET O7 134 3.551 0.054 2.356 - 4TET C68 135 3.662 0.137 2.542 - 4TET C69 136 3.549 0.158 2.620 - 4TET C70 137 3.550 0.252 2.721 - 4TET C71 138 3.670 0.302 2.770 - 4TET C72 139 3.675 0.386 2.895 - 4TET C73 140 3.772 0.372 2.997 - 4TET C74 141 3.779 0.467 3.095 - 4TET C75 142 3.697 0.582 3.099 - 4TET O8 143 3.713 0.669 3.205 - 4TET C76 144 3.616 0.767 3.231 - 4TET C77 145 3.597 0.595 2.997 - 4TET C78 146 3.587 0.492 2.904 - 4TET C79 147 3.871 0.263 3.005 - 4TET C80 148 4.003 0.290 3.049 - 4TET C81 149 4.101 0.193 3.048 - 4TET C82 150 4.065 0.060 3.014 - 4TET C83 151 3.932 0.027 2.982 - 4TET C84 152 3.834 0.132 2.974 - 4TET C85 153 3.893 -0.111 2.936 - 4TET N4 154 3.874 -0.095 2.790 - 4TET C86 155 3.772 -0.174 2.994 - 4TET C87 156 3.786 0.280 2.698 - 4TET C88 157 3.781 0.201 2.585 - 4TET H58 158 3.455 0.109 2.595 - 4TET H59 159 3.464 0.271 2.784 - 4TET H60 160 3.856 0.465 3.171 - 4TET H61 161 3.597 0.848 3.159 - 4TET H62 162 3.640 0.821 3.323 - 4TET H63 163 3.523 0.711 3.249 - 4TET H64 164 3.530 0.680 2.996 - 4TET H65 165 3.503 0.487 2.835 - 4TET H66 166 4.032 0.390 3.080 - 4TET H67 167 4.198 0.225 3.085 - 4TET H68 168 4.152 -0.005 3.011 - 4TET H69 169 3.730 0.104 2.966 - 4TET H70 170 3.977 -0.178 2.956 - 4TET H71 171 3.801 -0.030 2.758 - 4TET H72 172 3.680 -0.117 2.979 - 4TET H73 173 3.790 -0.211 3.095 - 4TET H74 174 3.747 -0.262 2.934 - 4TET H75 175 3.882 0.320 2.729 - 4TET H76 176 3.873 0.194 2.527 - 5CAP C89 177 3.614 0.933 1.837 - 5CAP O9 178 3.657 1.018 1.944 - 5CAP H77 179 3.530 0.868 1.862 - 5CAP H78 180 3.696 0.863 1.818 - 5CAP H79 181 3.596 0.993 1.748 - 6CAP C90 182 4.249 -0.133 2.550 - 6CAP C91 183 4.228 -0.083 2.694 - 6CAP C92 184 4.238 0.074 2.696 - 6CAP C93 185 4.336 -0.144 2.791 - 6CAP O10 186 4.103 -0.138 2.748 - 6CAP C94 187 3.981 -0.103 2.705 - 6CAP O11 188 3.953 -0.068 2.595 - 6CAP H80 189 4.357 -0.140 2.532 - 6CAP H81 190 4.200 -0.075 2.472 - 6CAP H82 191 4.206 -0.232 2.532 - 6CAP H83 192 4.150 0.122 2.655 - 6CAP H84 193 4.332 0.099 2.645 - 6CAP H85 194 4.251 0.108 2.799 - 6CAP H86 195 4.436 -0.113 2.763 - 6CAP H87 196 4.315 -0.112 2.894 - 6CAP H88 197 4.340 -0.253 2.790 - 4.34475 4.34475 4.34475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210000.0 - 197 - 1TET C1 1 3.419 1.161 2.178 - 1TET O1 2 3.294 1.167 2.191 - 1TET C2 3 3.496 1.180 2.306 - 1TET C3 4 3.436 1.188 2.438 - 1TET C4 5 3.508 1.221 2.551 - 1TET C5 6 3.641 1.258 2.535 - 1TET C6 7 3.713 1.296 2.657 - 1TET C7 8 3.837 1.239 2.696 - 1TET C8 9 3.890 1.273 2.821 - 1TET C9 10 3.820 1.358 2.910 - 1TET O2 11 3.891 1.402 3.020 - 1TET C10 12 3.852 1.513 3.105 - 1TET C11 13 3.699 1.408 2.866 - 1TET C12 14 3.648 1.381 2.747 - 1TET C13 15 3.909 1.132 2.620 - 1TET C14 16 4.042 1.148 2.590 - 1TET C15 17 4.119 1.044 2.539 - 1TET C16 18 4.059 0.926 2.507 - 1TET C17 19 3.925 0.906 2.530 - 1TET C18 20 3.848 1.012 2.586 - 1TET C19 21 3.869 0.768 2.497 - 1TET N1 22 3.744 0.776 2.415 - 1TET C20 23 3.835 0.689 2.622 - 1TET C21 24 3.701 1.257 2.413 - 1TET C22 25 3.633 1.222 2.297 - 1TET H1 26 3.339 1.141 2.454 - 1TET H2 27 3.464 1.225 2.649 - 1TET H3 28 3.985 1.229 2.850 - 1TET H4 29 3.934 1.548 3.169 - 1TET H5 30 3.777 1.474 3.174 - 1TET H6 31 3.825 1.599 3.043 - 1TET H7 32 3.645 1.478 2.929 - 1TET H8 33 3.549 1.422 2.725 - 1TET H9 34 4.081 1.248 2.608 - 1TET H10 35 4.225 1.051 2.514 - 1TET H11 36 4.118 0.853 2.451 - 1TET H12 37 3.742 0.996 2.603 - 1TET H13 38 3.942 0.711 2.439 - 1TET H14 39 3.660 0.750 2.466 - 1TET H15 40 3.771 0.605 2.594 - 1TET H16 41 3.777 0.757 2.686 - 1TET H17 42 3.927 0.658 2.673 - 1TET H18 43 3.802 1.293 2.403 - 1TET H19 44 3.685 1.224 2.202 - 2TET C23 45 3.741 0.763 2.277 - 2TET O3 46 3.848 0.753 2.219 - 2TET C24 47 3.613 0.752 2.210 - 2TET C25 48 3.507 0.834 2.248 - 2TET C26 49 3.377 0.821 2.188 - 2TET C27 50 3.365 0.729 2.073 - 2TET C28 51 3.237 0.719 2.003 - 2TET C29 52 3.115 0.696 2.070 - 2TET C30 53 2.990 0.698 2.004 - 2TET C31 54 2.981 0.707 1.863 - 2TET O4 55 2.856 0.693 1.800 - 2TET C32 56 2.842 0.693 1.659 - 2TET C33 57 3.105 0.714 1.797 - 2TET C34 58 3.229 0.722 1.863 - 2TET C35 59 3.110 0.654 2.215 - 2TET C36 60 3.011 0.711 2.296 - 2TET C37 61 2.995 0.659 2.421 - 2TET C38 62 3.078 0.557 2.468 - 2TET C39 63 3.180 0.501 2.389 - 2TET C40 64 3.201 0.552 2.259 - 2TET C41 65 3.259 0.385 2.443 - 2TET N2 66 3.385 0.357 2.374 - 2TET C42 67 3.171 0.261 2.441 - 2TET C43 68 3.474 0.653 2.037 - 2TET C44 69 3.597 0.664 2.106 - 2TET H20 70 3.523 0.903 2.330 - 2TET H21 71 3.298 0.885 2.222 - 2TET H22 72 2.897 0.676 2.052 - 2TET H23 73 2.881 0.783 1.611 - 2TET H24 74 2.738 0.694 1.625 - 2TET H25 75 2.883 0.604 1.612 - 2TET H26 76 3.104 0.715 1.688 - 2TET H27 77 3.318 0.733 1.803 - 2TET H28 78 2.953 0.793 2.256 - 2TET H29 79 2.913 0.697 2.481 - 2TET H30 80 3.059 0.527 2.570 - 2TET H31 81 3.276 0.513 2.189 - 2TET H32 82 3.276 0.410 2.549 - 2TET H33 83 3.373 0.292 2.297 - 2TET H34 84 3.127 0.248 2.342 - 2TET H35 85 3.087 0.271 2.510 - 2TET H36 86 3.222 0.172 2.479 - 2TET H37 87 3.462 0.594 1.947 - 2TET H38 88 3.680 0.609 2.063 - 3TET C45 89 3.502 0.432 2.385 - 3TET O5 90 3.524 0.506 2.476 - 3TET C46 91 3.611 0.390 2.294 - 3TET C47 92 3.744 0.432 2.319 - 3TET C48 93 3.846 0.402 2.229 - 3TET C49 94 3.825 0.329 2.112 - 3TET C50 95 3.935 0.299 2.021 - 3TET C51 96 3.962 0.171 1.969 - 3TET C52 97 4.072 0.160 1.876 - 3TET C53 98 4.149 0.265 1.844 - 3TET O6 99 4.251 0.241 1.761 - 3TET C54 100 4.306 0.338 1.677 - 3TET C55 101 4.118 0.393 1.888 - 3TET C56 102 4.011 0.411 1.981 - 3TET C57 103 3.890 0.050 2.016 - 3TET C58 104 3.865 -0.051 1.918 - 3TET C59 105 3.818 -0.179 1.953 - 3TET C60 106 3.791 -0.205 2.089 - 3TET C61 107 3.817 -0.109 2.190 - 3TET C62 108 3.874 0.015 2.155 - 3TET C63 109 3.798 -0.138 2.338 - 3TET N3 110 3.793 -0.016 2.425 - 3TET C64 111 3.910 -0.222 2.390 - 3TET C65 112 3.692 0.288 2.086 - 3TET C66 113 3.586 0.314 2.179 - 3TET H39 114 3.763 0.488 2.411 - 3TET H40 115 3.950 0.430 2.245 - 3TET H41 116 4.100 0.060 1.844 - 3TET H42 117 4.363 0.405 1.742 - 3TET H43 118 4.226 0.396 1.630 - 3TET H44 119 4.372 0.298 1.601 - 3TET H45 120 4.175 0.481 1.863 - 3TET H46 121 3.996 0.511 2.023 - 3TET H47 122 3.889 -0.031 1.814 - 3TET H48 123 3.798 -0.247 1.872 - 3TET H49 124 3.763 -0.307 2.109 - 3TET H50 125 3.903 0.084 2.234 - 3TET H51 126 3.706 -0.196 2.349 - 3TET H52 127 3.862 0.001 2.497 - 3TET H53 128 3.895 -0.319 2.343 - 3TET H54 129 3.906 -0.241 2.499 - 3TET H55 130 4.008 -0.177 2.372 - 3TET H56 131 3.672 0.234 1.994 - 3TET H57 132 3.485 0.280 2.159 - 4TET C67 133 3.679 0.060 2.451 - 4TET O7 134 3.585 0.032 2.380 - 4TET C68 135 3.682 0.159 2.561 - 4TET C69 136 3.570 0.186 2.636 - 4TET C70 137 3.567 0.274 2.745 - 4TET C71 138 3.687 0.336 2.788 - 4TET C72 139 3.696 0.427 2.904 - 4TET C73 140 3.793 0.419 3.005 - 4TET C74 141 3.791 0.521 3.100 - 4TET C75 142 3.696 0.622 3.105 - 4TET O8 143 3.716 0.710 3.208 - 4TET C76 144 3.629 0.821 3.224 - 4TET C77 145 3.590 0.618 3.012 - 4TET C78 146 3.595 0.527 2.907 - 4TET C79 147 3.884 0.302 3.021 - 4TET C80 148 4.015 0.326 3.077 - 4TET C81 149 4.105 0.219 3.086 - 4TET C82 150 4.072 0.091 3.044 - 4TET C83 151 3.954 0.061 2.984 - 4TET C84 152 3.857 0.169 2.978 - 4TET C85 153 3.924 -0.068 2.910 - 4TET N4 154 3.927 -0.051 2.766 - 4TET C86 155 3.784 -0.127 2.951 - 4TET C87 156 3.805 0.304 2.712 - 4TET C88 157 3.804 0.218 2.599 - 4TET H58 158 3.479 0.130 2.614 - 4TET H59 159 3.481 0.281 2.810 - 4TET H60 160 3.867 0.530 3.176 - 4TET H61 161 3.528 0.780 3.233 - 4TET H62 162 3.642 0.896 3.146 - 4TET H63 163 3.653 0.862 3.322 - 4TET H64 164 3.518 0.698 2.999 - 4TET H65 165 3.515 0.531 2.834 - 4TET H66 166 4.055 0.419 3.113 - 4TET H67 167 4.205 0.237 3.124 - 4TET H68 168 4.145 0.011 3.060 - 4TET H69 169 3.762 0.136 2.936 - 4TET H70 170 3.994 -0.146 2.943 - 4TET H71 171 3.864 0.014 2.721 - 4TET H72 172 3.779 -0.234 2.931 - 4TET H73 173 3.701 -0.071 2.906 - 4TET H74 174 3.776 -0.116 3.060 - 4TET H75 175 3.901 0.348 2.734 - 4TET H76 176 3.900 0.209 2.546 - 5CAP C89 177 3.400 1.105 1.945 - 5CAP O9 178 3.482 1.142 2.062 - 5CAP H77 179 3.462 1.086 1.857 - 5CAP H78 180 3.324 1.183 1.935 - 5CAP H79 181 3.343 1.014 1.967 - 6CAP C90 182 4.334 0.067 2.705 - 6CAP C91 183 4.297 -0.078 2.706 - 6CAP C92 184 4.388 -0.147 2.808 - 6CAP C93 185 4.318 -0.145 2.568 - 6CAP O10 186 4.165 -0.094 2.758 - 6CAP C94 187 4.050 -0.045 2.699 - 6CAP O11 188 4.046 -0.006 2.587 - 6CAP H80 189 4.440 0.079 2.682 - 6CAP H81 190 4.311 0.111 2.803 - 6CAP H82 191 4.271 0.110 2.627 - 6CAP H83 192 4.495 -0.137 2.785 - 6CAP H84 193 4.370 -0.255 2.804 - 6CAP H85 194 4.361 -0.108 2.907 - 6CAP H86 195 4.420 -0.134 2.531 - 6CAP H87 196 4.308 -0.253 2.581 - 6CAP H88 197 4.242 -0.113 2.496 - 4.32692 4.32692 4.32692 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218000.0 - 197 - 1TET C1 1 3.628 1.056 1.981 - 1TET O1 2 3.526 1.047 1.913 - 1TET C2 3 3.622 1.118 2.117 - 1TET C3 4 3.500 1.157 2.171 - 1TET C4 5 3.492 1.229 2.289 - 1TET C5 6 3.600 1.251 2.378 - 1TET C6 7 3.588 1.323 2.505 - 1TET C7 8 3.662 1.295 2.623 - 1TET C8 9 3.628 1.375 2.736 - 1TET C9 10 3.536 1.482 2.733 - 1TET O2 11 3.510 1.561 2.842 - 1TET C10 12 3.608 1.563 2.945 - 1TET C11 13 3.467 1.511 2.615 - 1TET C12 14 3.495 1.435 2.504 - 1TET C13 15 3.770 1.195 2.632 - 1TET C14 16 3.887 1.229 2.697 - 1TET C15 17 3.993 1.143 2.716 - 1TET C16 18 3.975 1.015 2.668 - 1TET C17 19 3.850 0.967 2.617 - 1TET C18 20 3.748 1.065 2.604 - 1TET C19 21 3.832 0.821 2.583 - 1TET N1 22 3.719 0.805 2.496 - 1TET C20 23 3.813 0.740 2.707 - 1TET C21 24 3.721 1.203 2.326 - 1TET C22 25 3.733 1.132 2.202 - 1TET H1 26 3.410 1.138 2.111 - 1TET H2 27 3.391 1.253 2.320 - 1TET H3 28 3.671 1.354 2.834 - 1TET H4 29 3.706 1.549 2.900 - 1TET H5 30 3.593 1.484 3.020 - 1TET H6 31 3.587 1.662 2.986 - 1TET H7 32 3.400 1.598 2.614 - 1TET H8 33 3.452 1.468 2.410 - 1TET H9 34 3.904 1.333 2.728 - 1TET H10 35 4.081 1.180 2.767 - 1TET H11 36 4.064 0.951 2.672 - 1TET H12 37 3.653 1.035 2.561 - 1TET H13 38 3.924 0.788 2.533 - 1TET H14 39 3.628 0.782 2.536 - 1TET H15 40 3.864 0.779 2.795 - 1TET H16 41 3.841 0.634 2.705 - 1TET H17 42 3.706 0.742 2.730 - 1TET H18 43 3.815 1.222 2.376 - 1TET H19 44 3.825 1.084 2.173 - 2TET C23 45 3.728 0.798 2.357 - 2TET O3 46 3.839 0.794 2.306 - 2TET C24 47 3.607 0.780 2.267 - 2TET C25 48 3.480 0.813 2.320 - 2TET C26 49 3.369 0.799 2.244 - 2TET C27 50 3.387 0.758 2.109 - 2TET C28 51 3.268 0.744 2.021 - 2TET C29 52 3.147 0.676 2.050 - 2TET C30 53 3.046 0.663 1.963 - 2TET C31 54 3.058 0.712 1.838 - 2TET O4 55 2.971 0.688 1.737 - 2TET C32 56 2.891 0.567 1.737 - 2TET C33 57 3.173 0.783 1.803 - 2TET C34 58 3.278 0.795 1.897 - 2TET C35 59 3.125 0.623 2.186 - 2TET C36 60 3.018 0.676 2.258 - 2TET C37 61 2.982 0.634 2.382 - 2TET C38 62 3.058 0.535 2.443 - 2TET C39 63 3.169 0.482 2.379 - 2TET C40 64 3.198 0.519 2.238 - 2TET C41 65 3.257 0.378 2.450 - 2TET N2 66 3.390 0.359 2.378 - 2TET C42 67 3.184 0.240 2.459 - 2TET C43 68 3.514 0.730 2.060 - 2TET C44 69 3.623 0.737 2.144 - 2TET H20 70 3.464 0.844 2.422 - 2TET H21 71 3.276 0.823 2.291 - 2TET H22 72 2.958 0.616 2.006 - 2TET H23 73 2.792 0.584 1.782 - 2TET H24 74 2.940 0.485 1.792 - 2TET H25 75 2.872 0.538 1.633 - 2TET H26 76 3.170 0.823 1.702 - 2TET H27 77 3.370 0.844 1.867 - 2TET H28 78 2.970 0.763 2.211 - 2TET H29 79 2.890 0.674 2.425 - 2TET H30 80 3.031 0.510 2.545 - 2TET H31 81 3.280 0.484 2.178 - 2TET H32 82 3.278 0.411 2.551 - 2TET H33 83 3.404 0.271 2.326 - 2TET H34 84 3.193 0.192 2.361 - 2TET H35 85 3.079 0.248 2.485 - 2TET H36 86 3.226 0.172 2.534 - 2TET H37 87 3.533 0.688 1.962 - 2TET H38 88 3.719 0.714 2.098 - 3TET C45 89 3.494 0.453 2.382 - 3TET O5 90 3.482 0.542 2.463 - 3TET C46 91 3.620 0.428 2.318 - 3TET C47 92 3.741 0.478 2.367 - 3TET C48 93 3.861 0.464 2.295 - 3TET C49 94 3.871 0.404 2.170 - 3TET C50 95 3.996 0.409 2.094 - 3TET C51 96 4.055 0.295 2.037 - 3TET C52 97 4.175 0.312 1.970 - 3TET C53 98 4.246 0.432 1.955 - 3TET O6 99 4.362 0.436 1.882 - 3TET C54 100 4.373 0.544 1.786 - 3TET C55 101 4.182 0.544 2.006 - 3TET C56 102 4.061 0.534 2.076 - 3TET C57 103 3.998 0.154 2.045 - 3TET C58 104 3.989 0.075 1.926 - 3TET C59 105 3.941 -0.059 1.928 - 3TET C60 106 3.896 -0.111 2.046 - 3TET C61 107 3.895 -0.038 2.164 - 3TET C62 108 3.949 0.094 2.163 - 3TET C63 109 3.848 -0.106 2.288 - 3TET N3 110 3.825 -0.016 2.399 - 3TET C64 111 3.952 -0.212 2.322 - 3TET C65 112 3.747 0.359 2.120 - 3TET C66 113 3.630 0.369 2.193 - 3TET H39 114 3.737 0.537 2.458 - 3TET H40 115 3.946 0.521 2.331 - 3TET H41 116 4.221 0.226 1.922 - 3TET H42 117 4.420 0.630 1.835 - 3TET H43 118 4.277 0.577 1.745 - 3TET H44 119 4.435 0.510 1.702 - 3TET H45 120 4.228 0.642 1.993 - 3TET H46 121 4.016 0.620 2.123 - 3TET H47 122 4.026 0.111 1.831 - 3TET H48 123 3.940 -0.118 1.837 - 3TET H49 124 3.859 -0.213 2.048 - 3TET H50 125 3.946 0.156 2.251 - 3TET H51 126 3.752 -0.155 2.268 - 3TET H52 127 3.894 -0.020 2.473 - 3TET H53 128 3.917 -0.277 2.402 - 3TET H54 129 4.047 -0.173 2.361 - 3TET H55 130 3.971 -0.272 2.233 - 3TET H56 131 3.747 0.313 2.021 - 3TET H57 132 3.540 0.328 2.149 - 4TET C67 133 3.711 0.055 2.429 - 4TET O7 134 3.610 0.039 2.356 - 4TET C68 135 3.709 0.146 2.548 - 4TET C69 136 3.588 0.197 2.601 - 4TET C70 137 3.587 0.285 2.713 - 4TET C71 138 3.707 0.319 2.779 - 4TET C72 139 3.706 0.402 2.903 - 4TET C73 140 3.784 0.386 3.020 - 4TET C74 141 3.783 0.482 3.124 - 4TET C75 142 3.700 0.596 3.121 - 4TET O8 143 3.702 0.687 3.226 - 4TET C76 144 3.835 0.738 3.262 - 4TET C77 145 3.625 0.620 3.002 - 4TET C78 146 3.623 0.521 2.899 - 4TET C79 147 3.874 0.270 3.032 - 4TET C80 148 4.003 0.289 3.083 - 4TET C81 149 4.090 0.184 3.091 - 4TET C82 150 4.037 0.052 3.070 - 4TET C83 151 3.904 0.022 3.021 - 4TET C84 152 3.826 0.138 3.007 - 4TET C85 153 3.858 -0.118 2.989 - 4TET N4 154 3.837 -0.130 2.844 - 4TET C86 155 3.726 -0.156 3.061 - 4TET C87 156 3.827 0.262 2.723 - 4TET C88 157 3.831 0.191 2.605 - 4TET H58 158 3.494 0.174 2.551 - 4TET H59 159 3.487 0.315 2.739 - 4TET H60 160 3.849 0.473 3.209 - 4TET H61 161 3.907 0.708 3.184 - 4TET H62 162 3.862 0.707 3.363 - 4TET H63 163 3.828 0.847 3.259 - 4TET H64 164 3.569 0.712 2.990 - 4TET H65 165 3.562 0.535 2.811 - 4TET H66 166 4.051 0.385 3.107 - 4TET H67 167 4.196 0.190 3.114 - 4TET H68 168 4.111 -0.026 3.079 - 4TET H69 169 3.724 0.131 2.968 - 4TET H70 170 3.936 -0.186 3.022 - 4TET H71 171 3.766 -0.070 2.803 - 4TET H72 172 3.645 -0.090 3.028 - 4TET H73 173 3.736 -0.151 3.169 - 4TET H74 174 3.705 -0.260 3.035 - 4TET H75 175 3.916 0.290 2.777 - 4TET H76 176 3.931 0.161 2.574 - 5CAP C89 177 3.744 0.911 1.844 - 5CAP O9 178 3.750 1.002 1.945 - 5CAP H77 179 3.692 0.821 1.878 - 5CAP H78 180 3.843 0.875 1.813 - 5CAP H79 181 3.707 0.956 1.752 - 6CAP C90 182 4.225 -0.134 2.655 - 6CAP C91 183 4.165 -0.255 2.739 - 6CAP C92 184 4.265 -0.293 2.846 - 6CAP C93 185 4.143 -0.383 2.649 - 6CAP O10 186 4.047 -0.228 2.813 - 6CAP C94 187 3.942 -0.159 2.754 - 6CAP O11 188 3.930 -0.132 2.634 - 6CAP H80 189 4.180 -0.124 2.556 - 6CAP H81 190 4.333 -0.151 2.643 - 6CAP H82 191 4.211 -0.043 2.714 - 6CAP H83 192 4.226 -0.359 2.924 - 6CAP H84 193 4.299 -0.202 2.897 - 6CAP H85 194 4.348 -0.338 2.791 - 6CAP H86 195 4.087 -0.460 2.704 - 6CAP H87 196 4.075 -0.359 2.566 - 6CAP H88 197 4.231 -0.439 2.615 - 4.32575 4.32575 4.32575 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228000.0 - 197 - 1TET C1 1 3.353 1.176 2.300 - 1TET O1 2 3.248 1.115 2.330 - 1TET C2 3 3.451 1.195 2.412 - 1TET C3 4 3.409 1.157 2.543 - 1TET C4 5 3.502 1.169 2.645 - 1TET C5 6 3.631 1.210 2.626 - 1TET C6 7 3.709 1.246 2.748 - 1TET C7 8 3.844 1.210 2.759 - 1TET C8 9 3.918 1.250 2.874 - 1TET C9 10 3.864 1.345 2.958 - 1TET O2 11 3.935 1.387 3.065 - 1TET C10 12 3.926 1.301 3.180 - 1TET C11 13 3.732 1.385 2.941 - 1TET C12 14 3.652 1.331 2.843 - 1TET C13 15 3.908 1.114 2.661 - 1TET C14 16 4.038 1.144 2.615 - 1TET C15 17 4.112 1.060 2.532 - 1TET C16 18 4.047 0.944 2.488 - 1TET C17 19 3.915 0.909 2.527 - 1TET C18 20 3.849 1.000 2.611 - 1TET C19 21 3.863 0.779 2.478 - 1TET N1 22 3.736 0.785 2.400 - 1TET C20 23 3.837 0.698 2.602 - 1TET C21 24 3.667 1.249 2.496 - 1TET C22 25 3.578 1.245 2.386 - 1TET H1 26 3.310 1.126 2.573 - 1TET H2 27 3.470 1.148 2.746 - 1TET H3 28 4.020 1.219 2.894 - 1TET H4 29 3.927 1.364 3.269 - 1TET H5 30 4.007 1.228 3.181 - 1TET H6 31 3.834 1.241 3.177 - 1TET H7 32 3.692 1.456 3.011 - 1TET H8 33 3.547 1.355 2.828 - 1TET H9 34 4.084 1.234 2.657 - 1TET H10 35 4.213 1.089 2.505 - 1TET H11 36 4.104 0.880 2.421 - 1TET H12 37 3.749 0.976 2.648 - 1TET H13 38 3.939 0.725 2.420 - 1TET H14 39 3.649 0.768 2.449 - 1TET H15 40 3.886 0.731 2.693 - 1TET H16 41 3.871 0.595 2.588 - 1TET H17 42 3.730 0.696 2.628 - 1TET H18 43 3.768 1.287 2.482 - 1TET H19 44 3.618 1.270 2.288 - 2TET C23 45 3.734 0.753 2.265 - 2TET O3 46 3.842 0.745 2.202 - 2TET C24 47 3.600 0.744 2.199 - 2TET C25 48 3.482 0.803 2.252 - 2TET C26 49 3.357 0.790 2.188 - 2TET C27 50 3.350 0.713 2.072 - 2TET C28 51 3.225 0.707 1.992 - 2TET C29 52 3.104 0.652 2.048 - 2TET C30 53 2.996 0.635 1.957 - 2TET C31 54 2.999 0.670 1.821 - 2TET O4 55 2.886 0.645 1.749 - 2TET C32 56 2.865 0.701 1.616 - 2TET C33 57 3.123 0.719 1.773 - 2TET C34 58 3.235 0.738 1.854 - 2TET C35 59 3.087 0.609 2.189 - 2TET C36 60 2.970 0.656 2.256 - 2TET C37 61 2.955 0.623 2.387 - 2TET C38 62 3.036 0.529 2.453 - 2TET C39 63 3.146 0.473 2.384 - 2TET C40 64 3.171 0.518 2.252 - 2TET C41 65 3.235 0.368 2.453 - 2TET N2 66 3.351 0.337 2.370 - 2TET C42 67 3.151 0.238 2.461 - 2TET C43 68 3.465 0.657 2.015 - 2TET C44 69 3.589 0.670 2.077 - 2TET H20 70 3.488 0.863 2.342 - 2TET H21 71 3.268 0.840 2.227 - 2TET H22 72 2.901 0.597 1.996 - 2TET H23 73 2.785 0.644 1.567 - 2TET H24 74 2.956 0.702 1.555 - 2TET H25 75 2.836 0.806 1.624 - 2TET H26 76 3.131 0.732 1.665 - 2TET H27 77 3.328 0.781 1.816 - 2TET H28 78 2.894 0.722 2.215 - 2TET H29 79 2.875 0.665 2.447 - 2TET H30 80 3.001 0.490 2.547 - 2TET H31 81 3.262 0.484 2.201 - 2TET H32 82 3.262 0.403 2.554 - 2TET H33 83 3.355 0.235 2.354 - 2TET H34 84 3.215 0.154 2.491 - 2TET H35 85 3.108 0.203 2.367 - 2TET H36 86 3.067 0.252 2.529 - 2TET H37 87 3.460 0.607 1.919 - 2TET H38 88 3.681 0.621 2.047 - 3TET C45 89 3.475 0.404 2.384 - 3TET O5 90 3.480 0.489 2.477 - 3TET C46 91 3.584 0.376 2.293 - 3TET C47 92 3.713 0.429 2.317 - 3TET C48 93 3.824 0.410 2.228 - 3TET C49 94 3.798 0.334 2.119 - 3TET C50 95 3.910 0.315 2.018 - 3TET C51 96 3.940 0.189 1.963 - 3TET C52 97 4.036 0.185 1.858 - 3TET C53 98 4.114 0.294 1.822 - 3TET O6 99 4.211 0.267 1.740 - 3TET C54 100 4.303 0.369 1.716 - 3TET C55 101 4.086 0.415 1.883 - 3TET C56 102 3.986 0.428 1.980 - 3TET C57 103 3.876 0.065 2.004 - 3TET C58 104 3.838 -0.030 1.907 - 3TET C59 105 3.779 -0.149 1.941 - 3TET C60 106 3.770 -0.179 2.077 - 3TET C61 107 3.810 -0.091 2.176 - 3TET C62 108 3.868 0.034 2.136 - 3TET C63 109 3.796 -0.129 2.318 - 3TET N3 110 3.795 -0.020 2.419 - 3TET C64 111 3.911 -0.224 2.351 - 3TET C65 112 3.675 0.282 2.090 - 3TET C66 113 3.563 0.310 2.177 - 3TET H39 114 3.733 0.491 2.404 - 3TET H40 115 3.925 0.441 2.253 - 3TET H41 116 4.061 0.091 1.810 - 3TET H42 117 4.349 0.398 1.810 - 3TET H43 118 4.260 0.455 1.665 - 3TET H44 119 4.380 0.338 1.643 - 3TET H45 120 4.142 0.505 1.859 - 3TET H46 121 3.964 0.522 2.030 - 3TET H47 122 3.846 -0.019 1.800 - 3TET H48 123 3.767 -0.231 1.871 - 3TET H49 124 3.728 -0.276 2.103 - 3TET H50 125 3.919 0.094 2.211 - 3TET H51 126 3.702 -0.184 2.333 - 3TET H52 127 3.875 -0.006 2.481 - 3TET H53 128 3.924 -0.310 2.285 - 3TET H54 129 3.901 -0.277 2.445 - 3TET H55 130 4.008 -0.174 2.346 - 3TET H56 131 3.652 0.227 1.999 - 3TET H57 132 3.466 0.275 2.146 - 4TET C67 133 3.682 0.053 2.454 - 4TET O7 134 3.574 0.033 2.407 - 4TET C68 135 3.696 0.155 2.564 - 4TET C69 136 3.586 0.196 2.644 - 4TET C70 137 3.596 0.302 2.733 - 4TET C71 138 3.718 0.362 2.751 - 4TET C72 139 3.733 0.484 2.844 - 4TET C73 140 3.849 0.518 2.919 - 4TET C74 141 3.847 0.636 2.990 - 4TET C75 142 3.744 0.730 2.978 - 4TET O8 143 3.757 0.839 3.062 - 4TET C76 144 3.678 0.951 3.034 - 4TET C77 145 3.628 0.695 2.908 - 4TET C78 146 3.630 0.571 2.831 - 4TET C79 147 3.965 0.430 2.941 - 4TET C80 148 4.094 0.487 2.935 - 4TET C81 149 4.202 0.403 2.956 - 4TET C82 150 4.194 0.267 2.969 - 4TET C83 151 4.062 0.211 2.975 - 4TET C84 152 3.950 0.294 2.965 - 4TET C85 153 4.051 0.060 2.975 - 4TET N4 154 3.986 0.008 2.854 - 4TET C86 155 3.983 0.028 3.103 - 4TET C87 156 3.828 0.314 2.683 - 4TET C88 157 3.820 0.207 2.594 - 4TET H58 158 3.492 0.143 2.635 - 4TET H59 159 3.503 0.332 2.782 - 4TET H60 160 3.931 0.658 3.056 - 4TET H61 161 3.686 1.024 3.114 - 4TET H62 162 3.573 0.928 3.012 - 4TET H63 163 3.716 0.992 2.939 - 4TET H64 164 3.540 0.758 2.909 - 4TET H65 165 3.544 0.547 2.770 - 4TET H66 166 4.104 0.594 2.927 - 4TET H67 167 4.300 0.447 2.971 - 4TET H68 168 4.279 0.200 2.973 - 4TET H69 169 3.847 0.261 2.964 - 4TET H70 170 4.150 0.014 2.979 - 4TET H71 171 3.917 0.067 2.808 - 4TET H72 172 3.987 -0.080 3.116 - 4TET H73 173 3.877 0.059 3.107 - 4TET H74 174 4.031 0.077 3.189 - 4TET H75 175 3.917 0.375 2.689 - 4TET H76 176 3.912 0.181 2.543 - 5CAP C89 177 3.310 1.169 2.070 - 5CAP O9 178 3.395 1.210 2.173 - 5CAP H77 179 3.205 1.179 2.099 - 5CAP H78 180 3.328 1.071 2.024 - 5CAP H79 181 3.334 1.247 1.996 - 6CAP C90 182 4.331 -0.299 2.787 - 6CAP C91 183 4.226 -0.234 2.705 - 6CAP C92 184 4.129 -0.344 2.652 - 6CAP C93 185 4.287 -0.172 2.581 - 6CAP O10 186 4.161 -0.140 2.791 - 6CAP C94 187 4.054 -0.067 2.759 - 6CAP O11 188 3.996 -0.074 2.650 - 6CAP H80 189 4.404 -0.223 2.813 - 6CAP H81 190 4.382 -0.376 2.730 - 6CAP H82 191 4.286 -0.334 2.881 - 6CAP H83 192 4.069 -0.386 2.733 - 6CAP H84 193 4.189 -0.428 2.618 - 6CAP H85 194 4.055 -0.300 2.585 - 6CAP H86 195 4.212 -0.125 2.518 - 6CAP H87 196 4.357 -0.097 2.617 - 6CAP H88 197 4.352 -0.236 2.521 - 4.32345 4.32345 4.32345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242000.0 - 197 - 1TET C1 1 3.348 1.200 2.228 - 1TET O1 2 3.378 1.308 2.176 - 1TET C2 3 3.453 1.134 2.306 - 1TET C3 4 3.438 1.006 2.357 - 1TET C4 5 3.542 0.944 2.428 - 1TET C5 6 3.657 1.017 2.463 - 1TET C6 7 3.764 0.950 2.541 - 1TET C7 8 3.898 0.938 2.500 - 1TET C8 9 3.999 0.874 2.579 - 1TET C9 10 3.967 0.816 2.698 - 1TET O2 11 4.067 0.756 2.775 - 1TET C10 12 4.032 0.647 2.866 - 1TET C11 13 3.833 0.826 2.743 - 1TET C12 14 3.737 0.895 2.664 - 1TET C13 15 3.941 0.994 2.370 - 1TET C14 16 4.037 1.097 2.364 - 1TET C15 17 4.080 1.151 2.243 - 1TET C16 18 4.024 1.107 2.122 - 1TET C17 19 3.930 0.998 2.124 - 1TET C18 20 3.888 0.949 2.248 - 1TET C19 21 3.866 0.955 1.989 - 1TET N1 22 3.728 0.907 2.004 - 1TET C20 23 3.951 0.851 1.927 - 1TET C21 24 3.668 1.147 2.420 - 1TET C22 25 3.572 1.205 2.336 - 1TET H1 26 3.340 0.961 2.344 - 1TET H2 27 3.524 0.840 2.452 - 1TET H3 28 4.101 0.881 2.544 - 1TET H4 29 4.000 0.678 2.965 - 1TET H5 30 4.118 0.583 2.886 - 1TET H6 31 3.952 0.585 2.826 - 1TET H7 32 3.809 0.783 2.841 - 1TET H8 33 3.636 0.894 2.702 - 1TET H9 34 4.092 1.129 2.452 - 1TET H10 35 4.150 1.234 2.249 - 1TET H11 36 4.044 1.158 2.029 - 1TET H12 37 3.818 0.867 2.261 - 1TET H13 38 3.868 1.042 1.922 - 1TET H14 39 3.718 0.810 2.034 - 1TET H15 40 4.059 0.869 1.927 - 1TET H16 41 3.923 0.843 1.821 - 1TET H17 42 3.931 0.756 1.978 - 1TET H18 43 3.755 1.211 2.436 - 1TET H19 44 3.583 1.305 2.295 - 2TET C23 45 3.613 0.975 1.968 - 2TET O3 46 3.625 1.097 1.942 - 2TET C24 47 3.480 0.907 1.985 - 2TET C25 48 3.462 0.798 2.056 - 2TET C26 49 3.336 0.730 2.063 - 2TET C27 50 3.233 0.776 1.983 - 2TET C28 51 3.109 0.692 1.989 - 2TET C29 52 3.039 0.662 2.108 - 2TET C30 53 2.911 0.605 2.088 - 2TET C31 54 2.860 0.564 1.963 - 2TET O4 55 2.735 0.507 1.962 - 2TET C32 56 2.639 0.546 1.858 - 2TET C33 57 2.942 0.580 1.851 - 2TET C34 58 3.065 0.648 1.861 - 2TET C35 59 3.083 0.700 2.241 - 2TET C36 60 3.052 0.822 2.284 - 2TET C37 61 3.095 0.866 2.409 - 2TET C38 62 3.163 0.774 2.499 - 2TET C39 63 3.180 0.640 2.460 - 2TET C40 64 3.139 0.608 2.328 - 2TET C41 65 3.251 0.541 2.547 - 2TET N2 66 3.380 0.517 2.491 - 2TET C42 67 3.182 0.403 2.550 - 2TET C43 68 3.245 0.894 1.914 - 2TET C44 69 3.369 0.961 1.913 - 2TET H20 70 3.545 0.753 2.112 - 2TET H21 71 3.326 0.646 2.132 - 2TET H22 72 2.853 0.581 2.176 - 2TET H23 73 2.599 0.455 1.812 - 2TET H24 74 2.676 0.620 1.786 - 2TET H25 75 2.556 0.596 1.907 - 2TET H26 76 2.901 0.545 1.756 - 2TET H27 77 3.120 0.664 1.769 - 2TET H28 78 2.998 0.892 2.221 - 2TET H29 79 3.082 0.963 2.456 - 2TET H30 80 3.193 0.799 2.600 - 2TET H31 81 3.161 0.508 2.291 - 2TET H32 82 3.261 0.579 2.648 - 2TET H33 83 3.394 0.481 2.397 - 2TET H34 84 3.248 0.335 2.605 - 2TET H35 85 3.164 0.357 2.453 - 2TET H36 86 3.089 0.412 2.608 - 2TET H37 87 3.176 0.933 1.839 - 2TET H38 88 3.385 1.052 1.857 - 3TET C45 89 3.504 0.558 2.550 - 3TET O5 90 3.502 0.609 2.659 - 3TET C46 91 3.629 0.542 2.475 - 3TET C47 92 3.753 0.545 2.532 - 3TET C48 93 3.869 0.541 2.457 - 3TET C49 94 3.863 0.533 2.318 - 3TET C50 95 3.987 0.546 2.236 - 3TET C51 96 4.016 0.450 2.135 - 3TET C52 97 4.131 0.478 2.050 - 3TET C53 98 4.222 0.582 2.081 - 3TET O6 99 4.331 0.590 2.000 - 3TET C54 100 4.401 0.711 1.972 - 3TET C55 101 4.188 0.673 2.182 - 3TET C56 102 4.068 0.659 2.259 - 3TET C57 103 3.950 0.325 2.113 - 3TET C58 104 3.893 0.291 1.984 - 3TET C59 105 3.829 0.164 1.963 - 3TET C60 106 3.823 0.072 2.067 - 3TET C61 107 3.876 0.103 2.193 - 3TET C62 108 3.944 0.223 2.209 - 3TET C63 109 3.848 0.006 2.304 - 3TET N3 110 3.845 0.085 2.430 - 3TET C64 111 3.947 -0.105 2.306 - 3TET C65 112 3.739 0.516 2.252 - 3TET C66 113 3.624 0.535 2.330 - 3TET H39 114 3.762 0.551 2.641 - 3TET H40 115 3.963 0.552 2.509 - 3TET H41 116 4.167 0.406 1.976 - 3TET H42 117 4.324 0.782 1.942 - 3TET H43 118 4.470 0.695 1.889 - 3TET H44 119 4.452 0.750 2.062 - 3TET H45 120 4.257 0.755 2.197 - 3TET H46 121 4.034 0.724 2.339 - 3TET H47 122 3.886 0.368 1.908 - 3TET H48 123 3.788 0.128 1.869 - 3TET H49 124 3.776 -0.026 2.058 - 3TET H50 125 3.991 0.253 2.303 - 3TET H51 126 3.746 -0.029 2.286 - 3TET H52 127 3.923 0.074 2.495 - 3TET H53 128 4.044 -0.057 2.322 - 3TET H54 129 3.944 -0.158 2.210 - 3TET H55 130 3.922 -0.174 2.389 - 3TET H56 131 3.742 0.499 2.145 - 3TET H57 132 3.531 0.538 2.273 - 4TET C67 133 3.734 0.139 2.488 - 4TET O7 134 3.629 0.129 2.428 - 4TET C68 135 3.751 0.209 2.619 - 4TET C69 136 3.632 0.247 2.686 - 4TET C70 137 3.643 0.313 2.813 - 4TET C71 138 3.765 0.342 2.870 - 4TET C72 139 3.768 0.411 3.001 - 4TET C73 140 3.837 0.351 3.112 - 4TET C74 141 3.833 0.429 3.233 - 4TET C75 142 3.766 0.545 3.250 - 4TET O8 143 3.754 0.613 3.367 - 4TET C76 144 3.795 0.538 3.483 - 4TET C77 145 3.701 0.599 3.140 - 4TET C78 146 3.705 0.530 3.018 - 4TET C79 147 3.910 0.233 3.111 - 4TET C80 148 4.037 0.220 3.166 - 4TET C81 149 4.116 0.106 3.158 - 4TET C82 150 4.064 -0.004 3.083 - 4TET C83 151 3.937 -0.002 3.026 - 4TET C84 152 3.859 0.116 3.048 - 4TET C85 153 3.889 -0.116 2.938 - 4TET N4 154 3.905 -0.077 2.797 - 4TET C86 155 3.743 -0.162 2.967 - 4TET C87 156 3.878 0.306 2.798 - 4TET C88 157 3.873 0.248 2.671 - 4TET H58 158 3.540 0.223 2.635 - 4TET H59 159 3.550 0.337 2.861 - 4TET H60 160 3.894 0.388 3.313 - 4TET H61 161 3.766 0.595 3.571 - 4TET H62 162 3.902 0.514 3.479 - 4TET H63 163 3.739 0.442 3.486 - 4TET H64 164 3.649 0.693 3.151 - 4TET H65 165 3.657 0.569 2.928 - 4TET H66 166 4.085 0.303 3.217 - 4TET H67 167 4.217 0.097 3.196 - 4TET H68 168 4.136 -0.082 3.057 - 4TET H69 169 3.757 0.119 3.011 - 4TET H70 170 3.952 -0.202 2.957 - 4TET H71 171 3.874 0.015 2.764 - 4TET H72 172 3.746 -0.221 3.058 - 4TET H73 173 3.707 -0.230 2.891 - 4TET H74 174 3.674 -0.077 2.980 - 4TET H75 175 3.981 0.317 2.831 - 4TET H76 176 3.962 0.232 2.610 - 5CAP C89 177 3.104 1.232 2.221 - 5CAP O9 178 3.218 1.140 2.225 - 5CAP H77 179 3.012 1.192 2.177 - 5CAP H78 180 3.125 1.324 2.165 - 5CAP H79 181 3.078 1.254 2.325 - 6CAP C90 182 4.262 -0.384 2.748 - 6CAP C91 183 4.206 -0.261 2.675 - 6CAP C92 184 4.168 -0.306 2.534 - 6CAP C93 185 4.324 -0.162 2.665 - 6CAP O10 186 4.098 -0.214 2.761 - 6CAP C94 187 4.014 -0.110 2.722 - 6CAP O11 188 4.018 -0.045 2.622 - 6CAP H80 189 4.308 -0.350 2.842 - 6CAP H81 190 4.336 -0.442 2.690 - 6CAP H82 191 4.186 -0.457 2.779 - 6CAP H83 192 4.084 -0.376 2.537 - 6CAP H84 193 4.257 -0.353 2.493 - 6CAP H85 194 4.140 -0.216 2.478 - 6CAP H86 195 4.368 -0.155 2.765 - 6CAP H87 196 4.401 -0.198 2.595 - 6CAP H88 197 4.272 -0.073 2.629 - 4.33330 4.33330 4.33330 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246000.0 - 197 - 1TET C1 1 4.297 1.494 2.445 - 1TET O1 2 4.333 1.457 2.337 - 1TET C2 3 4.161 1.452 2.492 - 1TET C3 4 4.087 1.358 2.421 - 1TET C4 5 3.967 1.310 2.472 - 1TET C5 6 3.908 1.354 2.587 - 1TET C6 7 3.784 1.305 2.644 - 1TET C7 8 3.766 1.172 2.689 - 1TET C8 9 3.646 1.134 2.747 - 1TET C9 10 3.540 1.223 2.764 - 1TET O2 11 3.419 1.195 2.819 - 1TET C10 12 3.386 1.060 2.859 - 1TET C11 13 3.555 1.357 2.716 - 1TET C12 14 3.680 1.397 2.666 - 1TET C13 15 3.870 1.068 2.666 - 1TET C14 16 4.002 1.090 2.709 - 1TET C15 17 4.093 0.978 2.702 - 1TET C16 18 4.053 0.853 2.648 - 1TET C17 19 3.921 0.837 2.602 - 1TET C18 20 3.827 0.943 2.615 - 1TET C19 21 3.881 0.695 2.561 - 1TET N1 22 3.769 0.693 2.471 - 1TET C20 23 3.846 0.620 2.692 - 1TET C21 24 3.969 1.468 2.647 - 1TET C22 25 4.101 1.505 2.603 - 1TET H1 26 4.124 1.326 2.325 - 1TET H2 27 3.906 1.235 2.420 - 1TET H3 28 3.632 1.030 2.778 - 1TET H4 29 3.351 0.995 2.776 - 1TET H5 30 3.302 1.063 2.928 - 1TET H6 31 3.473 1.018 2.910 - 1TET H7 32 3.473 1.427 2.722 - 1TET H8 33 3.692 1.500 2.631 - 1TET H9 34 4.034 1.183 2.754 - 1TET H10 35 4.195 0.991 2.738 - 1TET H11 36 4.118 0.767 2.645 - 1TET H12 37 3.722 0.926 2.590 - 1TET H13 38 3.970 0.655 2.514 - 1TET H14 39 3.688 0.639 2.503 - 1TET H15 40 3.939 0.610 2.751 - 1TET H16 41 3.823 0.517 2.662 - 1TET H17 42 3.766 0.670 2.746 - 1TET H18 43 3.917 1.519 2.727 - 1TET H19 44 4.153 1.585 2.655 - 2TET C23 45 3.774 0.708 2.333 - 2TET O3 46 3.879 0.733 2.279 - 2TET C24 47 3.652 0.710 2.254 - 2TET C25 48 3.647 0.661 2.119 - 2TET C26 49 3.530 0.673 2.045 - 2TET C27 50 3.421 0.731 2.098 - 2TET C28 51 3.295 0.736 2.021 - 2TET C29 52 3.166 0.687 2.066 - 2TET C30 53 3.062 0.697 1.978 - 2TET C31 54 3.075 0.757 1.852 - 2TET O4 55 2.957 0.770 1.781 - 2TET C32 56 2.924 0.903 1.743 - 2TET C33 57 3.197 0.799 1.808 - 2TET C34 58 3.310 0.784 1.894 - 2TET C35 59 3.143 0.634 2.205 - 2TET C36 60 3.034 0.680 2.287 - 2TET C37 61 3.008 0.617 2.407 - 2TET C38 62 3.084 0.505 2.452 - 2TET C39 63 3.195 0.464 2.377 - 2TET C40 64 3.226 0.530 2.252 - 2TET C41 65 3.274 0.343 2.428 - 2TET N2 66 3.392 0.308 2.349 - 2TET C42 67 3.187 0.226 2.418 - 2TET C43 68 3.424 0.788 2.227 - 2TET C44 69 3.539 0.776 2.306 - 2TET H20 70 3.732 0.604 2.082 - 2TET H21 71 3.535 0.634 1.944 - 2TET H22 72 2.965 0.655 2.001 - 2TET H23 73 2.824 0.906 1.700 - 2TET H24 74 2.987 0.941 1.663 - 2TET H25 75 2.920 0.976 1.823 - 2TET H26 76 3.210 0.836 1.707 - 2TET H27 77 3.410 0.809 1.858 - 2TET H28 78 2.969 0.758 2.251 - 2TET H29 79 2.917 0.645 2.458 - 2TET H30 80 3.062 0.456 2.547 - 2TET H31 81 3.301 0.485 2.188 - 2TET H32 82 3.303 0.352 2.534 - 2TET H33 83 3.392 0.215 2.306 - 2TET H34 84 3.098 0.247 2.477 - 2TET H35 85 3.239 0.133 2.446 - 2TET H36 86 3.158 0.206 2.315 - 2TET H37 87 3.338 0.839 2.270 - 2TET H38 88 3.540 0.825 2.403 - 3TET C45 89 3.514 0.364 2.368 - 3TET O5 90 3.530 0.450 2.457 - 3TET C46 91 3.630 0.342 2.278 - 3TET C47 92 3.758 0.355 2.330 - 3TET C48 93 3.869 0.336 2.250 - 3TET C49 94 3.863 0.300 2.112 - 3TET C50 95 3.979 0.290 2.026 - 3TET C51 96 4.011 0.173 1.966 - 3TET C52 97 4.114 0.170 1.871 - 3TET C53 98 4.185 0.281 1.845 - 3TET O6 99 4.291 0.265 1.759 - 3TET C54 100 4.329 0.376 1.678 - 3TET C55 101 4.153 0.404 1.912 - 3TET C56 102 4.054 0.404 2.006 - 3TET C57 103 3.942 0.044 1.997 - 3TET C58 104 3.896 -0.042 1.896 - 3TET C59 105 3.845 -0.168 1.930 - 3TET C60 106 3.855 -0.211 2.063 - 3TET C61 107 3.903 -0.128 2.162 - 3TET C62 108 3.933 0.011 2.125 - 3TET C63 109 3.928 -0.183 2.302 - 3TET N3 110 3.847 -0.108 2.401 - 3TET C64 111 4.077 -0.171 2.333 - 3TET C65 112 3.730 0.287 2.061 - 3TET C66 113 3.615 0.300 2.142 - 3TET H39 114 3.772 0.381 2.435 - 3TET H40 115 3.971 0.342 2.285 - 3TET H41 116 4.132 0.074 1.825 - 3TET H42 117 4.369 0.457 1.740 - 3TET H43 118 4.236 0.413 1.635 - 3TET H44 119 4.402 0.353 1.600 - 3TET H45 120 4.199 0.498 1.883 - 3TET H46 121 4.027 0.500 2.051 - 3TET H47 122 3.913 -0.014 1.793 - 3TET H48 123 3.810 -0.238 1.855 - 3TET H49 124 3.812 -0.305 2.097 - 3TET H50 125 3.972 0.072 2.206 - 3TET H51 126 3.911 -0.291 2.314 - 3TET H52 127 3.893 -0.036 2.456 - 3TET H53 128 4.091 -0.212 2.434 - 3TET H54 129 4.122 -0.072 2.325 - 3TET H55 130 4.141 -0.226 2.262 - 3TET H56 131 3.722 0.274 1.954 - 3TET H57 132 3.515 0.303 2.099 - 4TET C67 133 3.730 -0.152 2.451 - 4TET O7 134 3.688 -0.259 2.410 - 4TET C68 135 3.644 -0.072 2.536 - 4TET C69 136 3.538 -0.127 2.603 - 4TET C70 137 3.454 -0.054 2.682 - 4TET C71 138 3.475 0.088 2.698 - 4TET C72 139 3.386 0.160 2.794 - 4TET C73 140 3.435 0.245 2.897 - 4TET C74 141 3.340 0.312 2.974 - 4TET C75 142 3.207 0.304 2.947 - 4TET O8 143 3.123 0.382 3.013 - 4TET C76 144 2.989 0.350 3.024 - 4TET C77 145 3.159 0.220 2.846 - 4TET C78 146 3.251 0.144 2.771 - 4TET C79 147 3.574 0.271 2.928 - 4TET C80 148 3.618 0.404 2.935 - 4TET C81 149 3.752 0.428 2.955 - 4TET C82 150 3.839 0.325 2.968 - 4TET C83 151 3.799 0.190 2.966 - 4TET C84 152 3.660 0.166 2.950 - 4TET C85 153 3.902 0.083 2.957 - 4TET N4 154 3.900 0.022 2.830 - 4TET C86 155 3.885 -0.033 3.054 - 4TET C87 156 3.584 0.146 2.636 - 4TET C88 157 3.669 0.063 2.556 - 4TET H58 158 3.513 -0.231 2.580 - 4TET H59 159 3.384 -0.107 2.746 - 4TET H60 160 3.379 0.378 3.051 - 4TET H61 161 2.950 0.397 3.115 - 4TET H62 162 2.984 0.240 3.026 - 4TET H63 163 2.927 0.389 2.942 - 4TET H64 164 3.054 0.205 2.824 - 4TET H65 165 3.214 0.075 2.696 - 4TET H66 166 3.539 0.479 2.926 - 4TET H67 167 3.787 0.530 2.958 - 4TET H68 168 3.942 0.359 2.974 - 4TET H69 169 3.635 0.060 2.947 - 4TET H70 170 3.999 0.129 2.976 - 4TET H71 171 3.814 -0.020 2.796 - 4TET H72 172 3.898 0.006 3.155 - 4TET H73 173 3.953 -0.116 3.033 - 4TET H74 174 3.785 -0.079 3.040 - 4TET H75 175 3.597 0.252 2.658 - 4TET H76 176 3.749 0.108 2.499 - 5CAP C89 177 4.478 1.643 2.475 - 5CAP O9 178 4.367 1.573 2.532 - 5CAP H77 179 4.437 1.717 2.405 - 5CAP H78 180 4.545 1.569 2.430 - 5CAP H79 181 4.532 1.701 2.548 - 6CAP C90 182 4.076 0.303 2.573 - 6CAP C91 183 4.164 0.228 2.669 - 6CAP C92 184 4.235 0.328 2.756 - 6CAP C93 185 4.259 0.128 2.597 - 6CAP O10 186 4.080 0.161 2.766 - 6CAP C94 187 3.987 0.067 2.731 - 6CAP O11 188 3.975 0.011 2.620 - 6CAP H80 189 4.129 0.385 2.524 - 6CAP H81 190 3.991 0.350 2.624 - 6CAP H82 191 4.040 0.239 2.491 - 6CAP H83 192 4.181 0.421 2.777 - 6CAP H84 193 4.333 0.347 2.711 - 6CAP H85 194 4.262 0.289 2.855 - 6CAP H86 195 4.328 0.190 2.539 - 6CAP H87 196 4.327 0.076 2.664 - 6CAP H88 197 4.208 0.058 2.530 - 4.30902 4.30902 4.30902 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252000.0 - 197 - 1TET C1 1 3.740 1.643 2.065 - 1TET O1 2 3.691 1.571 1.979 - 1TET C2 3 3.740 1.605 2.208 - 1TET C3 4 3.698 1.478 2.240 - 1TET C4 5 3.698 1.424 2.367 - 1TET C5 6 3.747 1.504 2.478 - 1TET C6 7 3.747 1.446 2.612 - 1TET C7 8 3.786 1.309 2.644 - 1TET C8 9 3.777 1.261 2.778 - 1TET C9 10 3.729 1.341 2.878 - 1TET O2 11 3.722 1.288 3.004 - 1TET C10 12 3.678 1.363 3.113 - 1TET C11 13 3.694 1.476 2.844 - 1TET C12 14 3.708 1.530 2.720 - 1TET C13 15 3.846 1.221 2.537 - 1TET C14 16 3.958 1.262 2.467 - 1TET C15 17 4.021 1.173 2.381 - 1TET C16 18 3.972 1.049 2.362 - 1TET C17 19 3.861 1.004 2.440 - 1TET C18 20 3.796 1.092 2.528 - 1TET C19 21 3.818 0.856 2.429 - 1TET N1 22 3.685 0.848 2.373 - 1TET C20 23 3.824 0.790 2.563 - 1TET C21 24 3.786 1.638 2.449 - 1TET C22 25 3.796 1.683 2.319 - 1TET H1 26 3.657 1.418 2.160 - 1TET H2 27 3.650 1.327 2.381 - 1TET H3 28 3.819 1.164 2.804 - 1TET H4 29 3.749 1.441 3.147 - 1TET H5 30 3.677 1.296 3.199 - 1TET H6 31 3.580 1.408 3.101 - 1TET H7 32 3.663 1.549 2.918 - 1TET H8 33 3.685 1.634 2.700 - 1TET H9 34 3.990 1.365 2.485 - 1TET H10 35 4.110 1.213 2.333 - 1TET H11 36 4.020 0.993 2.284 - 1TET H12 37 3.714 1.046 2.583 - 1TET H13 38 3.891 0.807 2.364 - 1TET H14 39 3.610 0.821 2.436 - 1TET H15 40 3.791 0.687 2.545 - 1TET H16 41 3.769 0.833 2.647 - 1TET H17 42 3.930 0.783 2.591 - 1TET H18 43 3.835 1.691 2.531 - 1TET H19 44 3.836 1.780 2.294 - 2TET C23 45 3.665 0.822 2.235 - 2TET O3 46 3.759 0.833 2.160 - 2TET C24 47 3.538 0.782 2.184 - 2TET C25 48 3.531 0.701 2.071 - 2TET C26 49 3.411 0.647 2.024 - 2TET C27 50 3.291 0.687 2.083 - 2TET C28 51 3.158 0.650 2.026 - 2TET C29 52 3.054 0.598 2.095 - 2TET C30 53 2.929 0.572 2.030 - 2TET C31 54 2.908 0.593 1.895 - 2TET O4 55 2.787 0.570 1.842 - 2TET C32 56 2.774 0.560 1.702 - 2TET C33 57 3.011 0.648 1.823 - 2TET C34 58 3.134 0.678 1.890 - 2TET C35 59 3.062 0.568 2.235 - 2TET C36 60 2.980 0.633 2.325 - 2TET C37 61 2.987 0.601 2.461 - 2TET C38 62 3.077 0.504 2.503 - 2TET C39 63 3.165 0.440 2.411 - 2TET C40 64 3.152 0.470 2.275 - 2TET C41 65 3.262 0.338 2.463 - 2TET N2 66 3.389 0.347 2.387 - 2TET C42 67 3.202 0.194 2.448 - 2TET C43 68 3.293 0.772 2.195 - 2TET C44 69 3.413 0.814 2.247 - 2TET H20 70 3.623 0.664 2.027 - 2TET H21 71 3.404 0.582 1.936 - 2TET H22 72 2.851 0.531 2.093 - 2TET H23 73 2.863 0.516 1.658 - 2TET H24 74 2.745 0.656 1.656 - 2TET H25 75 2.698 0.486 1.676 - 2TET H26 76 3.006 0.677 1.719 - 2TET H27 77 3.214 0.723 1.831 - 2TET H28 78 2.898 0.697 2.290 - 2TET H29 79 2.923 0.645 2.536 - 2TET H30 80 3.085 0.489 2.611 - 2TET H31 81 3.214 0.423 2.199 - 2TET H32 82 3.281 0.357 2.568 - 2TET H33 83 3.413 0.281 2.313 - 2TET H34 84 3.274 0.126 2.490 - 2TET H35 85 3.179 0.172 2.343 - 2TET H36 86 3.106 0.178 2.498 - 2TET H37 87 3.201 0.803 2.243 - 2TET H38 88 3.419 0.871 2.340 - 3TET C45 89 3.498 0.423 2.432 - 3TET O5 90 3.483 0.501 2.522 - 3TET C46 91 3.635 0.407 2.369 - 3TET C47 92 3.759 0.434 2.437 - 3TET C48 93 3.885 0.424 2.376 - 3TET C49 94 3.896 0.398 2.241 - 3TET C50 95 4.029 0.410 2.171 - 3TET C51 96 4.077 0.330 2.070 - 3TET C52 97 4.203 0.353 2.016 - 3TET C53 98 4.289 0.460 2.063 - 3TET O6 99 4.413 0.468 2.013 - 3TET C54 100 4.512 0.546 2.084 - 3TET C55 101 4.234 0.547 2.157 - 3TET C56 102 4.107 0.523 2.211 - 3TET C57 103 4.011 0.204 2.032 - 3TET C58 104 3.980 0.165 1.900 - 3TET C59 105 3.915 0.041 1.874 - 3TET C60 106 3.885 -0.040 1.975 - 3TET C61 107 3.902 -0.008 2.106 - 3TET C62 108 3.965 0.115 2.134 - 3TET C63 109 3.853 -0.105 2.215 - 3TET N3 110 3.837 -0.039 2.340 - 3TET C64 111 3.947 -0.228 2.228 - 3TET C65 112 3.781 0.370 2.171 - 3TET C66 113 3.654 0.375 2.231 - 3TET H39 114 3.746 0.464 2.540 - 3TET H40 115 3.968 0.458 2.437 - 3TET H41 116 4.246 0.273 1.956 - 3TET H42 117 4.615 0.521 2.057 - 3TET H43 118 4.489 0.526 2.189 - 3TET H44 119 4.501 0.653 2.065 - 3TET H45 120 4.293 0.632 2.188 - 3TET H46 121 4.067 0.594 2.283 - 3TET H47 122 4.002 0.228 1.815 - 3TET H48 123 3.885 0.019 1.771 - 3TET H49 124 3.831 -0.129 1.946 - 3TET H50 125 3.979 0.153 2.234 - 3TET H51 126 3.754 -0.140 2.183 - 3TET H52 127 3.914 -0.065 2.401 - 3TET H53 128 4.048 -0.201 2.260 - 3TET H54 129 3.952 -0.269 2.127 - 3TET H55 130 3.907 -0.303 2.296 - 3TET H56 131 3.792 0.358 2.064 - 3TET H57 132 3.563 0.363 2.172 - 4TET C67 133 3.720 0.007 2.391 - 4TET O7 134 3.606 -0.023 2.348 - 4TET C68 135 3.719 0.081 2.521 - 4TET C69 136 3.598 0.126 2.579 - 4TET C70 137 3.596 0.191 2.706 - 4TET C71 138 3.712 0.233 2.765 - 4TET C72 139 3.711 0.292 2.902 - 4TET C73 140 3.767 0.236 3.021 - 4TET C74 141 3.752 0.303 3.144 - 4TET C75 142 3.680 0.422 3.160 - 4TET O8 143 3.670 0.478 3.284 - 4TET C76 144 3.576 0.592 3.305 - 4TET C77 145 3.609 0.467 3.039 - 4TET C78 146 3.636 0.413 2.912 - 4TET C79 147 3.838 0.107 3.030 - 4TET C80 148 3.950 0.081 3.111 - 4TET C81 149 4.004 -0.044 3.125 - 4TET C82 150 3.957 -0.148 3.039 - 4TET C83 151 3.844 -0.124 2.958 - 4TET C84 152 3.781 -0.000 2.958 - 4TET C85 153 3.789 -0.234 2.863 - 4TET N4 154 3.825 -0.191 2.731 - 4TET C86 155 3.638 -0.261 2.875 - 4TET C87 156 3.830 0.192 2.710 - 4TET C88 157 3.838 0.120 2.586 - 4TET H58 158 3.504 0.101 2.532 - 4TET H59 159 3.501 0.215 2.751 - 4TET H60 160 3.804 0.272 3.234 - 4TET H61 161 3.602 0.678 3.244 - 4TET H62 162 3.575 0.620 3.411 - 4TET H63 163 3.478 0.552 3.278 - 4TET H64 164 3.541 0.551 3.037 - 4TET H65 165 3.584 0.452 2.824 - 4TET H66 166 3.994 0.160 3.173 - 4TET H67 167 4.085 -0.051 3.196 - 4TET H68 168 4.004 -0.246 3.038 - 4TET H69 169 3.696 0.019 2.895 - 4TET H70 170 3.841 -0.330 2.879 - 4TET H71 171 3.785 -0.102 2.699 - 4TET H72 172 3.605 -0.332 2.798 - 4TET H73 173 3.577 -0.170 2.871 - 4TET H74 174 3.618 -0.317 2.967 - 4TET H75 175 3.922 0.216 2.761 - 4TET H76 176 3.934 0.080 2.553 - 5CAP C89 177 3.786 1.813 1.899 - 5CAP O9 178 3.789 1.762 2.037 - 5CAP H77 179 3.681 1.825 1.868 - 5CAP H78 180 3.837 1.745 1.831 - 5CAP H79 181 3.835 1.910 1.892 - 6CAP C90 182 4.255 -0.264 2.731 - 6CAP C91 183 4.149 -0.354 2.676 - 6CAP C92 184 4.177 -0.492 2.737 - 6CAP C93 185 4.169 -0.379 2.529 - 6CAP O10 186 4.013 -0.328 2.718 - 6CAP C94 187 3.948 -0.224 2.669 - 6CAP O11 188 3.970 -0.167 2.563 - 6CAP H80 189 4.251 -0.168 2.678 - 6CAP H81 190 4.352 -0.307 2.711 - 6CAP H82 191 4.239 -0.243 2.837 - 6CAP H83 192 4.279 -0.524 2.716 - 6CAP H84 193 4.111 -0.566 2.691 - 6CAP H85 194 4.158 -0.489 2.845 - 6CAP H86 195 4.188 -0.291 2.467 - 6CAP H87 196 4.246 -0.456 2.513 - 6CAP H88 197 4.084 -0.429 2.482 - 4.34764 4.34764 4.34764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254000.0 - 197 - 1TET C1 1 4.181 0.941 2.872 - 1TET O1 2 4.292 0.991 2.889 - 1TET C2 3 4.083 1.009 2.788 - 1TET C3 4 3.941 0.986 2.806 - 1TET C4 5 3.852 1.053 2.729 - 1TET C5 6 3.896 1.145 2.645 - 1TET C6 7 3.800 1.233 2.581 - 1TET C7 8 3.791 1.247 2.438 - 1TET C8 9 3.710 1.348 2.385 - 1TET C9 10 3.630 1.428 2.464 - 1TET O2 11 3.543 1.521 2.410 - 1TET C10 12 3.485 1.508 2.278 - 1TET C11 13 3.635 1.414 2.598 - 1TET C12 14 3.720 1.320 2.660 - 1TET C13 15 3.867 1.164 2.342 - 1TET C14 16 3.936 1.233 2.241 - 1TET C15 17 4.009 1.161 2.146 - 1TET C16 18 4.028 1.017 2.159 - 1TET C17 19 3.952 0.948 2.258 - 1TET C18 20 3.875 1.026 2.351 - 1TET C19 21 3.956 0.799 2.275 - 1TET N1 22 3.820 0.753 2.264 - 1TET C20 23 4.016 0.752 2.407 - 1TET C21 24 4.029 1.169 2.631 - 1TET C22 25 4.127 1.091 2.688 - 1TET H1 26 3.897 0.917 2.878 - 1TET H2 27 3.745 1.036 2.728 - 1TET H3 28 3.702 1.365 2.277 - 1TET H4 29 3.388 1.557 2.274 - 1TET H5 30 3.467 1.402 2.257 - 1TET H6 31 3.549 1.559 2.205 - 1TET H7 32 3.570 1.477 2.656 - 1TET H8 33 3.726 1.321 2.769 - 1TET H9 34 3.924 1.340 2.230 - 1TET H10 35 4.057 1.205 2.059 - 1TET H11 36 4.093 0.970 2.086 - 1TET H12 37 3.831 0.973 2.435 - 1TET H13 38 4.012 0.754 2.192 - 1TET H14 39 3.765 0.740 2.349 - 1TET H15 40 3.955 0.795 2.488 - 1TET H16 41 4.118 0.792 2.401 - 1TET H17 42 4.019 0.645 2.427 - 1TET H18 43 4.068 1.245 2.564 - 1TET H19 44 4.230 1.105 2.657 - 2TET C23 45 3.763 0.712 2.140 - 2TET O3 46 3.830 0.690 2.039 - 2TET C24 47 3.617 0.701 2.132 - 2TET C25 48 3.535 0.773 2.225 - 2TET C26 49 3.398 0.758 2.217 - 2TET C27 50 3.334 0.685 2.115 - 2TET C28 51 3.187 0.688 2.100 - 2TET C29 52 3.095 0.669 2.207 - 2TET C30 53 2.958 0.687 2.178 - 2TET C31 54 2.912 0.714 2.045 - 2TET O4 55 2.769 0.723 2.028 - 2TET C32 56 2.713 0.684 1.906 - 2TET C33 57 3.005 0.737 1.951 - 2TET C34 58 3.141 0.720 1.977 - 2TET C35 59 3.141 0.631 2.333 - 2TET C36 60 3.106 0.698 2.451 - 2TET C37 61 3.144 0.656 2.582 - 2TET C38 62 3.232 0.547 2.592 - 2TET C39 63 3.270 0.472 2.473 - 2TET C40 64 3.219 0.516 2.352 - 2TET C41 65 3.351 0.354 2.489 - 2TET N2 66 3.456 0.362 2.386 - 2TET C42 67 3.268 0.223 2.462 - 2TET C43 68 3.413 0.618 2.030 - 2TET C44 69 3.551 0.624 2.032 - 2TET H20 70 3.567 0.839 2.306 - 2TET H21 71 3.329 0.817 2.279 - 2TET H22 72 2.886 0.662 2.255 - 2TET H23 73 2.754 0.744 1.824 - 2TET H24 74 2.605 0.701 1.905 - 2TET H25 75 2.733 0.578 1.890 - 2TET H26 76 2.985 0.765 1.848 - 2TET H27 77 3.205 0.728 1.890 - 2TET H28 78 3.033 0.777 2.437 - 2TET H29 79 3.114 0.716 2.667 - 2TET H30 80 3.262 0.520 2.692 - 2TET H31 81 3.237 0.461 2.260 - 2TET H32 82 3.401 0.360 2.587 - 2TET H33 83 3.452 0.290 2.313 - 2TET H34 84 3.326 0.131 2.459 - 2TET H35 85 3.218 0.229 2.366 - 2TET H36 86 3.194 0.207 2.542 - 2TET H37 87 3.373 0.561 1.947 - 2TET H38 88 3.611 0.558 1.972 - 3TET C45 89 3.579 0.408 2.402 - 3TET O5 90 3.603 0.478 2.502 - 3TET C46 91 3.684 0.381 2.303 - 3TET C47 92 3.660 0.313 2.184 - 3TET C48 93 3.771 0.291 2.095 - 3TET C49 94 3.901 0.330 2.125 - 3TET C50 95 4.004 0.308 2.024 - 3TET C51 96 4.037 0.183 1.964 - 3TET C52 97 4.133 0.183 1.862 - 3TET C53 98 4.205 0.294 1.816 - 3TET O6 99 4.294 0.272 1.715 - 3TET C54 100 4.321 0.376 1.623 - 3TET C55 101 4.173 0.418 1.870 - 3TET C56 102 4.067 0.423 1.969 - 3TET C57 103 3.999 0.054 2.026 - 3TET C58 104 3.952 -0.038 1.936 - 3TET C59 105 3.915 -0.163 1.980 - 3TET C60 106 3.915 -0.187 2.116 - 3TET C61 107 3.961 -0.093 2.212 - 3TET C62 108 4.002 0.032 2.165 - 3TET C63 109 3.958 -0.127 2.358 - 3TET N3 110 3.850 -0.056 2.419 - 3TET C64 111 4.090 -0.107 2.429 - 3TET C65 112 3.926 0.401 2.240 - 3TET C66 113 3.821 0.429 2.330 - 3TET H39 114 3.561 0.275 2.158 - 3TET H40 115 3.751 0.245 1.999 - 3TET H41 116 4.162 0.088 1.819 - 3TET H42 117 4.391 0.325 1.556 - 3TET H43 118 4.373 0.465 1.662 - 3TET H44 119 4.226 0.408 1.578 - 3TET H45 120 4.223 0.509 1.837 - 3TET H46 121 4.041 0.524 1.999 - 3TET H47 122 3.952 -0.013 1.830 - 3TET H48 123 3.874 -0.230 1.905 - 3TET H49 124 3.884 -0.286 2.149 - 3TET H50 125 4.039 0.112 2.229 - 3TET H51 126 3.942 -0.234 2.359 - 3TET H52 127 3.881 0.027 2.469 - 3TET H53 128 4.160 -0.159 2.362 - 3TET H54 129 4.091 -0.143 2.533 - 3TET H55 130 4.121 -0.002 2.425 - 3TET H56 131 4.023 0.447 2.255 - 3TET H57 132 3.851 0.486 2.418 - 4TET C67 133 3.741 -0.117 2.486 - 4TET O7 134 3.700 -0.234 2.467 - 4TET C68 135 3.667 -0.034 2.579 - 4TET C69 136 3.569 -0.087 2.661 - 4TET C70 137 3.485 -0.007 2.737 - 4TET C71 138 3.501 0.131 2.751 - 4TET C72 139 3.397 0.212 2.824 - 4TET C73 140 3.432 0.306 2.931 - 4TET C74 141 3.334 0.377 2.998 - 4TET C75 142 3.197 0.356 2.974 - 4TET O8 143 3.100 0.428 3.043 - 4TET C76 144 2.996 0.476 2.953 - 4TET C77 145 3.155 0.264 2.874 - 4TET C78 146 3.260 0.190 2.804 - 4TET C79 147 3.575 0.341 2.962 - 4TET C80 148 3.607 0.477 2.995 - 4TET C81 149 3.737 0.514 3.038 - 4TET C82 150 3.838 0.414 3.035 - 4TET C83 151 3.812 0.281 3.007 - 4TET C84 152 3.680 0.246 2.966 - 4TET C85 153 3.922 0.183 3.012 - 4TET N4 154 3.917 0.095 2.894 - 4TET C86 155 3.903 0.095 3.131 - 4TET C87 156 3.600 0.186 2.672 - 4TET C88 157 3.679 0.108 2.590 - 4TET H58 158 3.546 -0.193 2.670 - 4TET H59 159 3.400 -0.053 2.788 - 4TET H60 160 3.349 0.455 3.072 - 4TET H61 161 2.917 0.404 2.938 - 4TET H62 162 3.035 0.504 2.854 - 4TET H63 163 2.960 0.566 3.003 - 4TET H64 164 3.051 0.247 2.851 - 4TET H65 165 3.237 0.108 2.737 - 4TET H66 166 3.535 0.558 2.991 - 4TET H67 167 3.762 0.617 3.057 - 4TET H68 168 3.937 0.438 3.071 - 4TET H69 169 3.652 0.144 2.942 - 4TET H70 170 4.018 0.235 3.023 - 4TET H71 171 3.831 0.042 2.877 - 4TET H72 172 3.927 0.148 3.223 - 4TET H73 173 3.961 0.003 3.117 - 4TET H74 174 3.800 0.059 3.132 - 4TET H75 175 3.602 0.295 2.664 - 4TET H76 176 3.751 0.155 2.523 - 5CAP C89 177 4.232 0.786 3.039 - 5CAP O9 178 4.139 0.830 2.942 - 5CAP H77 179 4.210 0.690 3.085 - 5CAP H78 180 4.241 0.857 3.121 - 5CAP H79 181 4.330 0.764 2.997 - 6CAP C90 182 4.214 0.387 2.718 - 6CAP C91 183 4.147 0.258 2.677 - 6CAP C92 184 4.253 0.151 2.657 - 6CAP C93 185 4.060 0.294 2.550 - 6CAP O10 186 4.062 0.232 2.785 - 6CAP C94 187 3.986 0.119 2.777 - 6CAP O11 188 3.977 0.034 2.687 - 6CAP H80 189 4.250 0.389 2.821 - 6CAP H81 190 4.138 0.465 2.705 - 6CAP H82 191 4.297 0.413 2.651 - 6CAP H83 192 4.218 0.049 2.674 - 6CAP H84 193 4.330 0.166 2.733 - 6CAP H85 194 4.301 0.165 2.559 - 6CAP H86 195 4.010 0.208 2.505 - 6CAP H87 196 3.988 0.375 2.568 - 6CAP H88 197 4.120 0.330 2.466 - 4.33433 4.33433 4.33433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262000.0 - 197 - 1TET C1 1 3.523 1.052 2.035 - 1TET O1 2 3.407 1.013 2.018 - 1TET C2 3 3.566 1.103 2.167 - 1TET C3 4 3.687 1.174 2.192 - 1TET C4 5 3.713 1.234 2.317 - 1TET C5 6 3.620 1.225 2.423 - 1TET C6 7 3.642 1.299 2.549 - 1TET C7 8 3.763 1.290 2.621 - 1TET C8 9 3.787 1.383 2.730 - 1TET C9 10 3.682 1.471 2.774 - 1TET O2 11 3.694 1.555 2.883 - 1TET C10 12 3.821 1.569 2.948 - 1TET C11 13 3.566 1.474 2.702 - 1TET C12 14 3.544 1.394 2.591 - 1TET C13 15 3.859 1.186 2.598 - 1TET C14 16 3.990 1.209 2.563 - 1TET C15 17 4.077 1.107 2.523 - 1TET C16 18 4.020 0.978 2.518 - 1TET C17 19 3.896 0.951 2.557 - 1TET C18 20 3.813 1.057 2.598 - 1TET C19 21 3.832 0.806 2.556 - 1TET N1 22 3.708 0.799 2.476 - 1TET C20 23 3.785 0.765 2.690 - 1TET C21 24 3.509 1.145 2.400 - 1TET C22 25 3.478 1.091 2.278 - 1TET H1 26 3.759 1.182 2.111 - 1TET H2 27 3.800 1.298 2.323 - 1TET H3 28 3.878 1.357 2.784 - 1TET H4 29 3.896 1.619 2.886 - 1TET H5 30 3.862 1.471 2.972 - 1TET H6 31 3.812 1.626 3.041 - 1TET H7 32 3.495 1.550 2.731 - 1TET H8 33 3.451 1.405 2.536 - 1TET H9 34 4.016 1.314 2.565 - 1TET H10 35 4.177 1.129 2.487 - 1TET H11 36 4.091 0.901 2.492 - 1TET H12 37 3.711 1.039 2.628 - 1TET H13 38 3.903 0.728 2.523 - 1TET H14 39 3.619 0.793 2.525 - 1TET H15 40 3.875 0.740 2.749 - 1TET H16 41 3.730 0.671 2.687 - 1TET H17 42 3.730 0.846 2.737 - 1TET H18 43 3.444 1.132 2.487 - 1TET H19 44 3.383 1.040 2.263 - 2TET C23 45 3.708 0.756 2.346 - 2TET O3 46 3.817 0.733 2.291 - 2TET C24 47 3.582 0.729 2.270 - 2TET C25 48 3.587 0.689 2.129 - 2TET C26 49 3.467 0.672 2.051 - 2TET C27 50 3.345 0.707 2.109 - 2TET C28 51 3.217 0.707 2.024 - 2TET C29 52 3.090 0.662 2.066 - 2TET C30 53 2.981 0.679 1.979 - 2TET C31 54 2.995 0.737 1.853 - 2TET O4 55 2.878 0.763 1.783 - 2TET C32 56 2.878 0.825 1.656 - 2TET C33 57 3.125 0.776 1.808 - 2TET C34 58 3.231 0.764 1.893 - 2TET C35 59 3.061 0.601 2.193 - 2TET C36 60 2.970 0.662 2.277 - 2TET C37 61 2.944 0.613 2.407 - 2TET C38 62 3.030 0.511 2.451 - 2TET C39 63 3.124 0.448 2.368 - 2TET C40 64 3.141 0.495 2.240 - 2TET C41 65 3.205 0.343 2.430 - 2TET N2 66 3.335 0.331 2.365 - 2TET C42 67 3.139 0.206 2.423 - 2TET C43 68 3.336 0.734 2.250 - 2TET C44 69 3.452 0.753 2.324 - 2TET H20 70 3.683 0.672 2.081 - 2TET H21 71 3.462 0.644 1.947 - 2TET H22 72 2.878 0.655 2.007 - 2TET H23 73 2.776 0.855 1.629 - 2TET H24 74 2.920 0.755 1.583 - 2TET H25 75 2.935 0.918 1.664 - 2TET H26 76 3.132 0.822 1.709 - 2TET H27 77 3.324 0.795 1.845 - 2TET H28 78 2.914 0.752 2.253 - 2TET H29 79 2.872 0.665 2.470 - 2TET H30 80 3.010 0.476 2.553 - 2TET H31 81 3.220 0.458 2.175 - 2TET H32 82 3.218 0.361 2.536 - 2TET H33 83 3.337 0.280 2.278 - 2TET H34 84 3.057 0.205 2.495 - 2TET H35 85 3.202 0.124 2.459 - 2TET H36 86 3.098 0.187 2.323 - 2TET H37 87 3.241 0.749 2.299 - 2TET H38 88 3.441 0.768 2.430 - 3TET C45 89 3.447 0.398 2.412 - 3TET O5 90 3.438 0.466 2.515 - 3TET C46 91 3.575 0.382 2.339 - 3TET C47 92 3.584 0.340 2.206 - 3TET C48 93 3.712 0.322 2.142 - 3TET C49 94 3.826 0.370 2.205 - 3TET C50 95 3.960 0.370 2.141 - 3TET C51 96 4.019 0.256 2.073 - 3TET C52 97 4.149 0.268 2.023 - 3TET C53 98 4.218 0.389 2.034 - 3TET O6 99 4.342 0.384 1.995 - 3TET C54 100 4.412 0.515 1.994 - 3TET C55 101 4.152 0.505 2.088 - 3TET C56 102 4.022 0.494 2.133 - 3TET C57 103 3.953 0.125 2.069 - 3TET C58 104 3.929 0.066 1.950 - 3TET C59 105 3.876 -0.063 1.941 - 3TET C60 106 3.825 -0.129 2.048 - 3TET C61 107 3.842 -0.068 2.176 - 3TET C62 108 3.906 0.058 2.186 - 3TET C63 109 3.797 -0.153 2.297 - 3TET N3 110 3.786 -0.064 2.410 - 3TET C64 111 3.903 -0.259 2.335 - 3TET C65 112 3.812 0.418 2.339 - 3TET C66 113 3.690 0.428 2.407 - 3TET H39 114 3.497 0.319 2.143 - 3TET H40 115 3.721 0.289 2.039 - 3TET H41 116 4.190 0.176 1.985 - 3TET H42 117 4.510 0.497 1.950 - 3TET H43 118 4.429 0.551 2.096 - 3TET H44 119 4.361 0.589 1.931 - 3TET H45 120 4.195 0.605 2.089 - 3TET H46 121 3.971 0.580 2.176 - 3TET H47 122 3.953 0.119 1.858 - 3TET H48 123 3.879 -0.116 1.846 - 3TET H49 124 3.780 -0.228 2.041 - 3TET H50 125 3.931 0.110 2.278 - 3TET H51 126 3.704 -0.202 2.271 - 3TET H52 127 3.869 -0.067 2.468 - 3TET H53 128 4.002 -0.215 2.351 - 3TET H54 129 3.917 -0.331 2.253 - 3TET H55 130 3.884 -0.319 2.423 - 3TET H56 131 3.896 0.458 2.396 - 3TET H57 132 3.688 0.468 2.508 - 4TET C67 133 3.674 0.006 2.451 - 4TET O7 134 3.565 -0.026 2.401 - 4TET C68 135 3.683 0.102 2.560 - 4TET C69 136 3.807 0.166 2.591 - 4TET C70 137 3.818 0.266 2.688 - 4TET C71 138 3.705 0.306 2.762 - 4TET C72 139 3.719 0.411 2.865 - 4TET C73 140 3.819 0.416 2.965 - 4TET C74 141 3.826 0.516 3.057 - 4TET C75 142 3.731 0.615 3.056 - 4TET O8 143 3.714 0.711 3.149 - 4TET C76 144 3.778 0.691 3.277 - 4TET C77 145 3.627 0.615 2.961 - 4TET C78 146 3.619 0.515 2.865 - 4TET C79 147 3.914 0.307 2.977 - 4TET C80 148 4.050 0.332 2.981 - 4TET C81 149 4.145 0.231 2.989 - 4TET C82 150 4.107 0.100 2.994 - 4TET C83 151 3.969 0.073 2.986 - 4TET C84 152 3.871 0.172 2.980 - 4TET C85 153 3.929 -0.072 2.971 - 4TET N4 154 3.904 -0.097 2.833 - 4TET C86 155 3.800 -0.109 3.045 - 4TET C87 156 3.588 0.235 2.742 - 4TET C88 157 3.578 0.140 2.643 - 4TET H58 158 3.901 0.142 2.541 - 4TET H59 159 3.916 0.308 2.708 - 4TET H60 160 3.903 0.511 3.134 - 4TET H61 161 3.886 0.685 3.263 - 4TET H62 162 3.732 0.602 3.320 - 4TET H63 163 3.757 0.771 3.349 - 4TET H64 164 3.555 0.696 2.972 - 4TET H65 165 3.538 0.527 2.794 - 4TET H66 166 4.094 0.432 2.980 - 4TET H67 167 4.248 0.265 2.989 - 4TET H68 168 4.184 0.024 2.986 - 4TET H69 169 3.764 0.151 2.973 - 4TET H70 170 4.013 -0.129 3.012 - 4TET H71 171 3.825 -0.053 2.784 - 4TET H72 172 3.712 -0.074 2.992 - 4TET H73 173 3.794 -0.063 3.144 - 4TET H74 174 3.791 -0.217 3.068 - 4TET H75 175 3.496 0.255 2.795 - 4TET H76 176 3.484 0.084 2.638 - 5CAP C89 177 3.594 0.966 1.829 - 5CAP O9 178 3.618 1.051 1.943 - 5CAP H77 179 3.691 0.940 1.787 - 5CAP H78 180 3.541 1.011 1.744 - 5CAP H79 181 3.541 0.872 1.848 - 6CAP C90 182 4.359 -0.184 2.803 - 6CAP C91 183 4.244 -0.151 2.707 - 6CAP C92 184 4.233 -0.262 2.606 - 6CAP C93 185 4.270 -0.012 2.647 - 6CAP O10 186 4.125 -0.152 2.794 - 6CAP C94 187 4.005 -0.124 2.744 - 6CAP O11 188 3.969 -0.136 2.626 - 6CAP H80 189 4.380 -0.110 2.882 - 6CAP H81 190 4.455 -0.207 2.756 - 6CAP H82 191 4.330 -0.273 2.860 - 6CAP H83 192 4.332 -0.283 2.565 - 6CAP H84 193 4.169 -0.241 2.520 - 6CAP H85 194 4.183 -0.346 2.653 - 6CAP H86 195 4.197 0.028 2.576 - 6CAP H87 196 4.269 0.059 2.729 - 6CAP H88 197 4.368 -0.014 2.597 - 4.34047 4.34047 4.34047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270000.0 - 197 - 1TET C1 1 3.962 1.527 2.956 - 1TET O1 2 3.913 1.624 3.016 - 1TET C2 3 3.867 1.412 2.921 - 1TET C3 4 3.916 1.294 2.854 - 1TET C4 5 3.839 1.182 2.835 - 1TET C5 6 3.703 1.184 2.876 - 1TET C6 7 3.609 1.076 2.858 - 1TET C7 8 3.594 1.005 2.733 - 1TET C8 9 3.508 0.889 2.731 - 1TET C9 10 3.433 0.842 2.842 - 1TET O2 11 3.358 0.734 2.832 - 1TET C10 12 3.220 0.755 2.866 - 1TET C11 13 3.441 0.919 2.958 - 1TET C12 14 3.525 1.035 2.967 - 1TET C13 15 3.650 1.058 2.608 - 1TET C14 16 3.633 1.192 2.567 - 1TET C15 17 3.684 1.238 2.449 - 1TET C16 18 3.752 1.153 2.366 - 1TET C17 19 3.770 1.018 2.404 - 1TET C18 20 3.722 0.970 2.525 - 1TET C19 21 3.838 0.925 2.306 - 1TET N1 22 3.729 0.853 2.234 - 1TET C20 23 3.943 0.836 2.362 - 1TET C21 24 3.644 1.298 2.928 - 1TET C22 25 3.727 1.414 2.954 - 1TET H1 26 4.015 1.290 2.811 - 1TET H2 27 3.883 1.092 2.793 - 1TET H3 28 3.500 0.834 2.638 - 1TET H4 29 3.183 0.838 2.806 - 1TET H5 30 3.208 0.776 2.972 - 1TET H6 31 3.160 0.668 2.837 - 1TET H7 32 3.390 0.890 3.050 - 1TET H8 33 3.525 1.101 3.053 - 1TET H9 34 3.576 1.267 2.622 - 1TET H10 35 3.662 1.343 2.426 - 1TET H11 36 3.790 1.196 2.274 - 1TET H12 37 3.735 0.863 2.541 - 1TET H13 38 3.894 0.990 2.237 - 1TET H14 39 3.643 0.822 2.279 - 1TET H15 40 4.008 0.902 2.419 - 1TET H16 41 4.000 0.789 2.282 - 1TET H17 42 3.902 0.761 2.430 - 1TET H18 43 3.539 1.309 2.951 - 1TET H19 44 3.681 1.501 3.000 - 2TET C23 45 3.742 0.807 2.105 - 2TET O3 46 3.855 0.809 2.051 - 2TET C24 47 3.622 0.757 2.030 - 2TET C25 48 3.500 0.823 2.039 - 2TET C26 49 3.387 0.769 1.982 - 2TET C27 50 3.388 0.654 1.900 - 2TET C28 51 3.265 0.590 1.848 - 2TET C29 52 3.146 0.575 1.922 - 2TET C30 53 3.038 0.518 1.855 - 2TET C31 54 3.040 0.470 1.728 - 2TET O4 55 2.929 0.408 1.682 - 2TET C32 56 2.897 0.419 1.538 - 2TET C33 57 3.158 0.482 1.655 - 2TET C34 58 3.268 0.538 1.712 - 2TET C35 59 3.128 0.617 2.062 - 2TET C36 60 3.027 0.712 2.092 - 2TET C37 61 3.016 0.770 2.220 - 2TET C38 62 3.093 0.718 2.325 - 2TET C39 63 3.190 0.623 2.298 - 2TET C40 64 3.208 0.574 2.164 - 2TET C41 65 3.284 0.583 2.408 - 2TET N2 66 3.404 0.520 2.351 - 2TET C42 67 3.226 0.489 2.514 - 2TET C43 68 3.513 0.595 1.873 - 2TET C44 69 3.627 0.647 1.943 - 2TET H20 70 3.485 0.903 2.111 - 2TET H21 71 3.293 0.823 1.985 - 2TET H22 72 2.945 0.508 1.908 - 2TET H23 73 2.799 0.380 1.508 - 2TET H24 74 2.972 0.369 1.477 - 2TET H25 75 2.895 0.526 1.512 - 2TET H26 76 3.160 0.439 1.555 - 2TET H27 77 3.359 0.545 1.652 - 2TET H28 78 2.952 0.742 2.020 - 2TET H29 79 2.946 0.852 2.236 - 2TET H30 80 3.073 0.756 2.424 - 2TET H31 81 3.277 0.495 2.135 - 2TET H32 82 3.309 0.678 2.457 - 2TET H33 83 3.391 0.428 2.308 - 2TET H34 84 3.294 0.490 2.600 - 2TET H35 85 3.219 0.383 2.487 - 2TET H36 86 3.127 0.526 2.541 - 2TET H37 87 3.523 0.516 1.799 - 2TET H38 88 3.716 0.587 1.927 - 3TET C45 89 3.533 0.562 2.356 - 3TET O5 90 3.555 0.663 2.420 - 3TET C46 91 3.640 0.487 2.281 - 3TET C47 92 3.601 0.397 2.179 - 3TET C48 93 3.698 0.355 2.084 - 3TET C49 94 3.835 0.385 2.103 - 3TET C50 95 3.942 0.329 2.024 - 3TET C51 96 3.938 0.204 1.962 - 3TET C52 97 4.034 0.171 1.864 - 3TET C53 98 4.140 0.252 1.840 - 3TET O6 99 4.245 0.225 1.751 - 3TET C54 100 4.231 0.121 1.648 - 3TET C55 101 4.150 0.375 1.903 - 3TET C56 102 4.048 0.415 1.990 - 3TET C57 103 3.846 0.098 2.002 - 3TET C58 104 3.769 0.037 1.902 - 3TET C59 105 3.673 -0.068 1.937 - 3TET C60 106 3.656 -0.098 2.073 - 3TET C61 107 3.738 -0.039 2.174 - 3TET C62 108 3.832 0.059 2.135 - 3TET C63 109 3.726 -0.087 2.318 - 3TET N3 110 3.742 0.016 2.410 - 3TET C64 111 3.828 -0.197 2.340 - 3TET C65 112 3.875 0.455 2.219 - 3TET C66 113 3.776 0.508 2.303 - 3TET H39 114 3.499 0.363 2.171 - 3TET H40 115 3.678 0.284 2.004 - 3TET H41 116 4.040 0.069 1.827 - 3TET H42 117 4.304 0.149 1.572 - 3TET H43 118 4.133 0.112 1.600 - 3TET H44 119 4.247 0.026 1.700 - 3TET H45 120 4.227 0.449 1.881 - 3TET H46 121 4.055 0.514 2.035 - 3TET H47 122 3.781 0.061 1.797 - 3TET H48 123 3.618 -0.128 1.866 - 3TET H49 124 3.585 -0.174 2.100 - 3TET H50 125 3.892 0.100 2.215 - 3TET H51 126 3.631 -0.137 2.343 - 3TET H52 127 3.831 0.020 2.460 - 3TET H53 128 3.931 -0.171 2.311 - 3TET H54 129 3.799 -0.276 2.271 - 3TET H55 130 3.827 -0.227 2.445 - 3TET H56 131 3.982 0.459 2.238 - 3TET H57 132 3.803 0.577 2.383 - 4TET C67 133 3.654 0.124 2.431 - 4TET O7 134 3.538 0.124 2.391 - 4TET C68 135 3.707 0.225 2.531 - 4TET C69 136 3.604 0.304 2.587 - 4TET C70 137 3.642 0.394 2.690 - 4TET C71 138 3.775 0.410 2.724 - 4TET C72 139 3.811 0.506 2.830 - 4TET C73 140 3.887 0.475 2.943 - 4TET C74 141 3.894 0.568 3.048 - 4TET C75 142 3.842 0.694 3.036 - 4TET O8 143 3.876 0.781 3.138 - 4TET C76 144 3.824 0.910 3.142 - 4TET C77 145 3.776 0.733 2.918 - 4TET C78 146 3.760 0.637 2.818 - 4TET C79 147 3.956 0.343 2.979 - 4TET C80 148 4.093 0.346 3.015 - 4TET C81 149 4.160 0.229 3.031 - 4TET C82 150 4.099 0.104 3.016 - 4TET C83 151 3.964 0.096 2.982 - 4TET C84 152 3.893 0.217 2.963 - 4TET C85 153 3.899 -0.035 2.959 - 4TET N4 154 3.872 -0.045 2.813 - 4TET C86 155 3.765 -0.043 3.027 - 4TET C87 156 3.877 0.339 2.665 - 4TET C88 157 3.840 0.246 2.568 - 4TET H58 158 3.500 0.294 2.555 - 4TET H59 159 3.566 0.452 2.743 - 4TET H60 160 3.956 0.545 3.135 - 4TET H61 161 3.716 0.908 3.123 - 4TET H62 162 3.873 0.969 3.064 - 4TET H63 163 3.841 0.968 3.234 - 4TET H64 164 3.732 0.832 2.908 - 4TET H65 165 3.706 0.673 2.731 - 4TET H66 166 4.150 0.438 3.029 - 4TET H67 167 4.260 0.230 3.073 - 4TET H68 168 4.163 0.016 3.022 - 4TET H69 169 3.790 0.216 2.929 - 4TET H70 170 3.964 -0.118 2.990 - 4TET H71 171 3.822 0.034 2.774 - 4TET H72 172 3.711 -0.135 2.998 - 4TET H73 173 3.700 0.033 2.982 - 4TET H74 174 3.779 -0.028 3.135 - 4TET H75 175 3.980 0.357 2.694 - 4TET H76 176 3.925 0.182 2.542 - 5CAP C89 177 4.181 1.619 2.949 - 5CAP O9 178 4.093 1.502 2.942 - 5CAP H77 179 4.162 1.688 2.865 - 5CAP H78 180 4.282 1.587 2.921 - 5CAP H79 181 4.183 1.669 3.046 - 6CAP C90 182 4.278 -0.075 2.640 - 6CAP C91 183 4.188 -0.197 2.682 - 6CAP C92 184 4.262 -0.293 2.771 - 6CAP C93 185 4.142 -0.275 2.555 - 6CAP O10 186 4.079 -0.154 2.766 - 6CAP C94 187 3.975 -0.084 2.724 - 6CAP O11 188 3.952 -0.050 2.609 - 6CAP H80 189 4.236 -0.029 2.551 - 6CAP H81 190 4.375 -0.113 2.608 - 6CAP H82 191 4.284 -0.006 2.725 - 6CAP H83 192 4.365 -0.309 2.735 - 6CAP H84 193 4.210 -0.389 2.779 - 6CAP H85 194 4.274 -0.250 2.872 - 6CAP H86 195 4.073 -0.355 2.585 - 6CAP H87 196 4.093 -0.208 2.484 - 6CAP H88 197 4.227 -0.322 2.505 - 4.34567 4.34567 4.34567 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290000.0 - 197 - 1TET C1 1 3.560 1.085 2.017 - 1TET O1 2 3.444 1.082 1.973 - 1TET C2 3 3.573 1.130 2.158 - 1TET C3 4 3.708 1.153 2.209 - 1TET C4 5 3.723 1.199 2.338 - 1TET C5 6 3.621 1.213 2.428 - 1TET C6 7 3.640 1.273 2.565 - 1TET C7 8 3.757 1.257 2.645 - 1TET C8 9 3.781 1.342 2.759 - 1TET C9 10 3.681 1.424 2.805 - 1TET O2 11 3.704 1.493 2.925 - 1TET C10 12 3.619 1.600 2.969 - 1TET C11 13 3.562 1.428 2.733 - 1TET C12 14 3.537 1.359 2.612 - 1TET C13 15 3.855 1.152 2.615 - 1TET C14 16 3.996 1.182 2.608 - 1TET C15 17 4.088 1.081 2.573 - 1TET C16 18 4.041 0.952 2.553 - 1TET C17 19 3.904 0.915 2.574 - 1TET C18 20 3.807 1.021 2.604 - 1TET C19 21 3.861 0.777 2.557 - 1TET N1 22 3.742 0.780 2.474 - 1TET C20 23 3.822 0.718 2.690 - 1TET C21 24 3.491 1.174 2.382 - 1TET C22 25 3.466 1.141 2.244 - 1TET H1 26 3.795 1.139 2.146 - 1TET H2 27 3.828 1.204 2.367 - 1TET H3 28 3.868 1.331 2.825 - 1TET H4 29 3.658 1.642 3.063 - 1TET H5 30 3.521 1.555 2.988 - 1TET H6 31 3.612 1.679 2.895 - 1TET H7 32 3.478 1.486 2.772 - 1TET H8 33 3.440 1.366 2.564 - 1TET H9 34 4.025 1.285 2.631 - 1TET H10 35 4.197 1.088 2.563 - 1TET H11 36 4.107 0.869 2.529 - 1TET H12 37 3.699 1.012 2.605 - 1TET H13 38 3.939 0.720 2.506 - 1TET H14 39 3.655 0.743 2.512 - 1TET H15 40 3.913 0.714 2.752 - 1TET H16 41 3.793 0.613 2.675 - 1TET H17 42 3.748 0.780 2.741 - 1TET H18 43 3.411 1.181 2.454 - 1TET H19 44 3.369 1.113 2.207 - 2TET C23 45 3.745 0.794 2.339 - 2TET O3 46 3.853 0.833 2.285 - 2TET C24 47 3.622 0.782 2.266 - 2TET C25 48 3.627 0.742 2.132 - 2TET C26 49 3.510 0.728 2.062 - 2TET C27 50 3.387 0.761 2.117 - 2TET C28 51 3.271 0.741 2.031 - 2TET C29 52 3.152 0.683 2.073 - 2TET C30 53 3.041 0.680 1.979 - 2TET C31 54 3.043 0.741 1.857 - 2TET O4 55 2.933 0.750 1.769 - 2TET C32 56 2.840 0.638 1.772 - 2TET C33 57 3.160 0.799 1.822 - 2TET C34 58 3.270 0.798 1.902 - 2TET C35 59 3.128 0.613 2.198 - 2TET C36 60 3.018 0.638 2.273 - 2TET C37 61 2.990 0.567 2.391 - 2TET C38 62 3.075 0.473 2.438 - 2TET C39 63 3.188 0.436 2.358 - 2TET C40 64 3.213 0.507 2.245 - 2TET C41 65 3.270 0.330 2.410 - 2TET N2 66 3.405 0.327 2.364 - 2TET C42 67 3.210 0.193 2.374 - 2TET C43 68 3.378 0.803 2.252 - 2TET C44 69 3.496 0.805 2.325 - 2TET H20 70 3.719 0.723 2.077 - 2TET H21 71 3.516 0.693 1.959 - 2TET H22 72 2.955 0.620 2.009 - 2TET H23 73 2.761 0.658 1.845 - 2TET H24 74 2.899 0.550 1.796 - 2TET H25 75 2.784 0.616 1.680 - 2TET H26 76 3.171 0.849 1.727 - 2TET H27 77 3.364 0.848 1.882 - 2TET H28 78 2.947 0.712 2.239 - 2TET H29 79 2.901 0.593 2.447 - 2TET H30 80 3.053 0.415 2.527 - 2TET H31 81 3.293 0.475 2.179 - 2TET H32 82 3.274 0.342 2.518 - 2TET H33 83 3.423 0.272 2.281 - 2TET H34 84 3.118 0.173 2.432 - 2TET H35 85 3.279 0.112 2.399 - 2TET H36 86 3.188 0.180 2.267 - 2TET H37 87 3.286 0.835 2.299 - 2TET H38 88 3.483 0.841 2.426 - 3TET C45 89 3.494 0.430 2.393 - 3TET O5 90 3.472 0.502 2.490 - 3TET C46 91 3.621 0.434 2.317 - 3TET C47 92 3.623 0.382 2.186 - 3TET C48 93 3.744 0.384 2.108 - 3TET C49 94 3.864 0.425 2.171 - 3TET C50 95 3.994 0.417 2.096 - 3TET C51 96 4.040 0.304 2.036 - 3TET C52 97 4.162 0.313 1.967 - 3TET C53 98 4.230 0.432 1.951 - 3TET O6 99 4.348 0.432 1.877 - 3TET C54 100 4.330 0.400 1.738 - 3TET C55 101 4.180 0.543 2.014 - 3TET C56 102 4.066 0.540 2.088 - 3TET C57 103 3.966 0.176 2.048 - 3TET C58 104 3.942 0.116 1.925 - 3TET C59 105 3.885 -0.013 1.920 - 3TET C60 106 3.843 -0.073 2.037 - 3TET C61 107 3.859 -0.006 2.164 - 3TET C62 108 3.916 0.121 2.167 - 3TET C63 109 3.810 -0.070 2.290 - 3TET N3 110 3.803 0.015 2.406 - 3TET C64 111 3.907 -0.190 2.324 - 3TET C65 112 3.854 0.475 2.306 - 3TET C66 113 3.739 0.474 2.382 - 3TET H39 114 3.532 0.345 2.142 - 3TET H40 115 3.743 0.341 2.008 - 3TET H41 116 4.208 0.223 1.927 - 3TET H42 117 4.312 0.293 1.734 - 3TET H43 118 4.428 0.428 1.696 - 3TET H44 119 4.248 0.459 1.696 - 3TET H45 120 4.237 0.637 2.008 - 3TET H46 121 4.028 0.629 2.137 - 3TET H47 122 3.960 0.167 1.831 - 3TET H48 123 3.867 -0.059 1.824 - 3TET H49 124 3.790 -0.167 2.044 - 3TET H50 125 3.933 0.175 2.259 - 3TET H51 126 3.712 -0.117 2.277 - 3TET H52 127 3.882 0.017 2.471 - 3TET H53 128 3.864 -0.243 2.410 - 3TET H54 129 4.007 -0.156 2.350 - 3TET H55 130 3.911 -0.257 2.238 - 3TET H56 131 3.946 0.521 2.341 - 3TET H57 132 3.736 0.498 2.487 - 4TET C67 133 3.689 0.088 2.436 - 4TET O7 134 3.588 0.074 2.371 - 4TET C68 135 3.690 0.173 2.557 - 4TET C69 136 3.816 0.219 2.605 - 4TET C70 137 3.822 0.303 2.714 - 4TET C71 138 3.710 0.341 2.787 - 4TET C72 139 3.718 0.431 2.904 - 4TET C73 140 3.803 0.403 3.011 - 4TET C74 141 3.809 0.494 3.116 - 4TET C75 142 3.725 0.605 3.117 - 4TET O8 143 3.748 0.695 3.220 - 4TET C76 144 3.676 0.816 3.217 - 4TET C77 145 3.630 0.622 3.018 - 4TET C78 146 3.627 0.536 2.912 - 4TET C79 147 3.893 0.284 3.022 - 4TET C80 148 4.025 0.301 3.067 - 4TET C81 149 4.107 0.191 3.100 - 4TET C82 150 4.059 0.062 3.079 - 4TET C83 151 3.933 0.041 3.017 - 4TET C84 152 3.851 0.154 2.993 - 4TET C85 153 3.881 -0.092 2.975 - 4TET N4 154 3.873 -0.088 2.831 - 4TET C86 155 3.747 -0.140 3.035 - 4TET C87 156 3.583 0.297 2.741 - 4TET C88 157 3.575 0.219 2.623 - 4TET H58 158 3.914 0.193 2.567 - 4TET H59 159 3.918 0.342 2.743 - 4TET H60 160 3.874 0.482 3.202 - 4TET H61 161 3.572 0.791 3.238 - 4TET H62 162 3.694 0.878 3.129 - 4TET H63 163 3.709 0.874 3.304 - 4TET H64 164 3.575 0.716 3.017 - 4TET H65 165 3.556 0.547 2.831 - 4TET H66 166 4.075 0.396 3.086 - 4TET H67 167 4.203 0.209 3.149 - 4TET H68 168 4.120 -0.026 3.093 - 4TET H69 169 3.752 0.134 2.953 - 4TET H70 170 3.953 -0.167 3.007 - 4TET H71 171 3.824 -0.007 2.793 - 4TET H72 172 3.709 -0.235 2.995 - 4TET H73 173 3.668 -0.068 3.017 - 4TET H74 174 3.752 -0.146 3.145 - 4TET H75 175 3.495 0.328 2.796 - 4TET H76 176 3.476 0.196 2.585 - 5CAP C89 177 3.664 1.010 1.821 - 5CAP O9 178 3.678 1.057 1.951 - 5CAP H77 179 3.620 1.090 1.762 - 5CAP H78 180 3.602 0.920 1.819 - 5CAP H79 181 3.758 0.987 1.771 - 6CAP C90 182 4.167 -0.323 2.598 - 6CAP C91 183 4.177 -0.262 2.739 - 6CAP C92 184 4.266 -0.140 2.736 - 6CAP C93 185 4.226 -0.368 2.846 - 6CAP O10 186 4.051 -0.226 2.792 - 6CAP C94 187 3.964 -0.134 2.744 - 6CAP O11 188 3.955 -0.100 2.628 - 6CAP H80 189 4.113 -0.252 2.535 - 6CAP H81 190 4.113 -0.418 2.600 - 6CAP H82 191 4.269 -0.342 2.566 - 6CAP H83 192 4.370 -0.168 2.723 - 6CAP H84 193 4.262 -0.085 2.832 - 6CAP H85 194 4.235 -0.068 2.660 - 6CAP H86 195 4.206 -0.329 2.946 - 6CAP H87 196 4.170 -0.461 2.826 - 6CAP H88 197 4.332 -0.395 2.842 - 4.34033 4.34033 4.34033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294000.0 - 197 - 1TET C1 1 3.482 1.050 2.900 - 1TET O1 2 3.551 0.979 2.970 - 1TET C2 3 3.549 1.115 2.784 - 1TET C3 4 3.477 1.173 2.681 - 1TET C4 5 3.546 1.240 2.573 - 1TET C5 6 3.688 1.241 2.571 - 1TET C6 7 3.750 1.300 2.451 - 1TET C7 8 3.864 1.255 2.382 - 1TET C8 9 3.930 1.330 2.285 - 1TET C9 10 3.872 1.455 2.247 - 1TET O2 11 3.930 1.531 2.148 - 1TET C10 12 3.928 1.459 2.022 - 1TET C11 13 3.758 1.498 2.309 - 1TET C12 14 3.696 1.428 2.408 - 1TET C13 15 3.926 1.128 2.411 - 1TET C14 16 4.065 1.118 2.447 - 1TET C15 17 4.116 0.998 2.497 - 1TET C16 18 4.040 0.886 2.500 - 1TET C17 19 3.903 0.893 2.456 - 1TET C18 20 3.849 1.016 2.416 - 1TET C19 21 3.821 0.768 2.477 - 1TET N1 22 3.700 0.766 2.400 - 1TET C20 23 3.776 0.750 2.624 - 1TET C21 24 3.757 1.169 2.667 - 1TET C22 25 3.689 1.111 2.776 - 1TET H1 26 3.369 1.172 2.687 - 1TET H2 27 3.493 1.288 2.492 - 1TET H3 28 4.023 1.296 2.241 - 1TET H4 29 3.826 1.422 2.002 - 1TET H5 30 4.004 1.382 2.028 - 1TET H6 31 3.957 1.528 1.943 - 1TET H7 32 3.713 1.591 2.274 - 1TET H8 33 3.612 1.463 2.468 - 1TET H9 34 4.135 1.200 2.441 - 1TET H10 35 4.222 0.997 2.522 - 1TET H11 36 4.091 0.796 2.535 - 1TET H12 37 3.745 1.028 2.391 - 1TET H13 38 3.875 0.676 2.451 - 1TET H14 39 3.614 0.781 2.453 - 1TET H15 40 3.718 0.832 2.669 - 1TET H16 41 3.864 0.744 2.690 - 1TET H17 42 3.721 0.655 2.635 - 1TET H18 43 3.866 1.169 2.664 - 1TET H19 44 3.752 1.060 2.848 - 2TET C23 45 3.686 0.740 2.265 - 2TET O3 46 3.789 0.725 2.199 - 2TET C24 47 3.552 0.715 2.211 - 2TET C25 48 3.445 0.773 2.282 - 2TET C26 49 3.316 0.769 2.224 - 2TET C27 50 3.287 0.703 2.103 - 2TET C28 51 3.145 0.694 2.047 - 2TET C29 52 3.031 0.666 2.124 - 2TET C30 53 2.907 0.677 2.067 - 2TET C31 54 2.884 0.714 1.942 - 2TET O4 55 2.753 0.717 1.897 - 2TET C32 56 2.732 0.732 1.753 - 2TET C33 57 2.996 0.743 1.858 - 2TET C34 58 3.125 0.730 1.911 - 2TET C35 59 3.040 0.623 2.262 - 2TET C36 60 2.955 0.676 2.358 - 2TET C37 61 2.955 0.624 2.484 - 2TET C38 62 3.042 0.521 2.518 - 2TET C39 63 3.138 0.467 2.428 - 2TET C40 64 3.128 0.522 2.297 - 2TET C41 65 3.231 0.359 2.478 - 2TET N2 66 3.351 0.350 2.397 - 2TET C42 67 3.176 0.218 2.461 - 2TET C43 68 3.397 0.655 2.034 - 2TET C44 69 3.527 0.658 2.091 - 2TET H20 70 3.455 0.831 2.373 - 2TET H21 71 3.233 0.804 2.284 - 2TET H22 72 2.820 0.658 2.129 - 2TET H23 73 2.784 0.659 1.692 - 2TET H24 74 2.764 0.833 1.726 - 2TET H25 75 2.625 0.732 1.731 - 2TET H26 76 2.980 0.779 1.757 - 2TET H27 77 3.214 0.760 1.856 - 2TET H28 78 2.892 0.759 2.328 - 2TET H29 79 2.895 0.670 2.562 - 2TET H30 80 3.040 0.482 2.620 - 2TET H31 81 3.202 0.479 2.230 - 2TET H32 82 3.245 0.375 2.585 - 2TET H33 83 3.356 0.271 2.332 - 2TET H34 84 3.252 0.140 2.458 - 2TET H35 85 3.126 0.213 2.363 - 2TET H36 86 3.106 0.187 2.538 - 2TET H37 87 3.388 0.611 1.935 - 2TET H38 88 3.615 0.626 2.036 - 3TET C45 89 3.469 0.422 2.418 - 3TET O5 90 3.462 0.500 2.514 - 3TET C46 91 3.596 0.396 2.339 - 3TET C47 92 3.594 0.325 2.219 - 3TET C48 93 3.716 0.302 2.151 - 3TET C49 94 3.841 0.351 2.189 - 3TET C50 95 3.965 0.327 2.116 - 3TET C51 96 4.002 0.212 2.041 - 3TET C52 97 4.111 0.218 1.950 - 3TET C53 98 4.192 0.331 1.940 - 3TET O6 99 4.303 0.328 1.859 - 3TET C54 100 4.426 0.362 1.932 - 3TET C55 101 4.154 0.445 2.009 - 3TET C56 102 4.046 0.443 2.099 - 3TET C57 103 3.919 0.091 2.041 - 3TET C58 104 3.874 0.036 1.921 - 3TET C59 105 3.797 -0.084 1.924 - 3TET C60 106 3.755 -0.141 2.047 - 3TET C61 107 3.801 -0.088 2.169 - 3TET C62 108 3.879 0.032 2.163 - 3TET C63 109 3.746 -0.143 2.297 - 3TET N3 110 3.750 -0.051 2.405 - 3TET C64 111 3.827 -0.260 2.332 - 3TET C65 112 3.845 0.418 2.315 - 3TET C66 113 3.722 0.438 2.387 - 3TET H39 114 3.500 0.291 2.175 - 3TET H40 115 3.709 0.248 2.057 - 3TET H41 116 4.148 0.134 1.891 - 3TET H42 117 4.422 0.470 1.952 - 3TET H43 118 4.510 0.340 1.865 - 3TET H44 119 4.439 0.315 2.029 - 3TET H45 120 4.216 0.533 2.008 - 3TET H46 121 4.024 0.535 2.153 - 3TET H47 122 3.899 0.081 1.826 - 3TET H48 123 3.768 -0.136 1.833 - 3TET H49 124 3.687 -0.225 2.040 - 3TET H50 125 3.919 0.079 2.252 - 3TET H51 126 3.641 -0.161 2.273 - 3TET H52 127 3.834 -0.057 2.464 - 3TET H53 128 3.787 -0.313 2.420 - 3TET H54 129 3.930 -0.237 2.358 - 3TET H55 130 3.822 -0.323 2.242 - 3TET H56 131 3.934 0.459 2.362 - 3TET H57 132 3.721 0.500 2.476 - 4TET C67 133 3.648 0.030 2.456 - 4TET O7 134 3.541 0.019 2.396 - 4TET C68 135 3.675 0.129 2.562 - 4TET C69 136 3.570 0.175 2.641 - 4TET C70 137 3.595 0.274 2.733 - 4TET C71 138 3.722 0.327 2.760 - 4TET C72 139 3.734 0.422 2.869 - 4TET C73 140 3.851 0.430 2.955 - 4TET C74 141 3.861 0.539 3.044 - 4TET C75 142 3.762 0.635 3.061 - 4TET O8 143 3.779 0.721 3.163 - 4TET C76 144 3.670 0.809 3.205 - 4TET C77 145 3.647 0.627 2.978 - 4TET C78 146 3.636 0.527 2.882 - 4TET C79 147 3.965 0.336 2.955 - 4TET C80 148 4.096 0.384 2.976 - 4TET C81 149 4.201 0.293 2.987 - 4TET C82 150 4.178 0.163 2.980 - 4TET C83 151 4.054 0.107 2.958 - 4TET C84 152 3.948 0.197 2.944 - 4TET C85 153 4.037 -0.042 2.932 - 4TET N4 154 3.976 -0.053 2.798 - 4TET C86 155 3.953 -0.106 3.040 - 4TET C87 156 3.824 0.281 2.681 - 4TET C88 157 3.800 0.183 2.583 - 4TET H58 158 3.472 0.134 2.617 - 4TET H59 159 3.516 0.309 2.798 - 4TET H60 160 3.950 0.547 3.106 - 4TET H61 161 3.666 0.818 3.314 - 4TET H62 162 3.571 0.769 3.179 - 4TET H63 163 3.692 0.905 3.156 - 4TET H64 164 3.568 0.702 2.979 - 4TET H65 165 3.543 0.523 2.827 - 4TET H66 166 4.115 0.491 2.971 - 4TET H67 167 4.305 0.323 2.984 - 4TET H68 168 4.262 0.093 2.973 - 4TET H69 169 3.847 0.160 2.939 - 4TET H70 170 4.138 -0.086 2.925 - 4TET H71 171 3.874 -0.056 2.793 - 4TET H72 172 3.999 -0.102 3.138 - 4TET H73 173 3.936 -0.208 3.005 - 4TET H74 174 3.859 -0.052 3.047 - 4TET H75 175 3.925 0.319 2.694 - 4TET H76 176 3.888 0.146 2.530 - 5CAP C89 177 3.289 0.996 3.032 - 5CAP O9 178 3.348 1.068 2.918 - 5CAP H77 179 3.302 0.890 3.008 - 5CAP H78 180 3.181 1.015 3.036 - 5CAP H79 181 3.330 1.020 3.130 - 6CAP C90 182 4.217 0.033 2.454 - 6CAP C91 183 4.262 -0.064 2.570 - 6CAP C92 184 4.398 -0.010 2.616 - 6CAP C93 185 4.275 -0.207 2.519 - 6CAP O10 186 4.182 -0.048 2.690 - 6CAP C94 187 4.048 -0.068 2.683 - 6CAP O11 188 3.974 -0.079 2.584 - 6CAP H80 189 4.208 0.134 2.497 - 6CAP H81 190 4.122 0.010 2.406 - 6CAP H82 191 4.298 0.041 2.382 - 6CAP H83 192 4.420 -0.051 2.716 - 6CAP H84 193 4.385 0.099 2.618 - 6CAP H85 194 4.479 -0.038 2.550 - 6CAP H86 195 4.194 -0.234 2.450 - 6CAP H87 196 4.367 -0.220 2.461 - 6CAP H88 197 4.264 -0.273 2.606 - 4.33959 4.33959 4.33959 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 26000.0 - 197 - 1TET C1 1 3.427 1.125 2.174 - 1TET O1 2 3.307 1.109 2.168 - 1TET C2 3 3.479 1.169 2.311 - 1TET C3 4 3.402 1.163 2.425 - 1TET C4 5 3.454 1.200 2.553 - 1TET C5 6 3.581 1.260 2.557 - 1TET C6 7 3.641 1.313 2.683 - 1TET C7 8 3.774 1.281 2.726 - 1TET C8 9 3.831 1.358 2.830 - 1TET C9 10 3.753 1.457 2.894 - 1TET O2 11 3.811 1.534 2.991 - 1TET C10 12 3.745 1.657 3.033 - 1TET C11 13 3.619 1.470 2.869 - 1TET C12 14 3.560 1.394 2.765 - 1TET C13 15 3.856 1.182 2.652 - 1TET C14 16 3.981 1.227 2.597 - 1TET C15 17 4.061 1.131 2.534 - 1TET C16 18 4.031 0.996 2.529 - 1TET C17 19 3.908 0.959 2.574 - 1TET C18 20 3.821 1.049 2.631 - 1TET C19 21 3.865 0.813 2.548 - 1TET N1 22 3.754 0.814 2.450 - 1TET C20 23 3.817 0.748 2.678 - 1TET C21 24 3.661 1.280 2.447 - 1TET C22 25 3.612 1.226 2.322 - 1TET H1 26 3.297 1.137 2.421 - 1TET H2 27 3.383 1.192 2.634 - 1TET H3 28 3.934 1.345 2.861 - 1TET H4 29 3.729 1.720 2.945 - 1TET H5 30 3.813 1.706 3.103 - 1TET H6 31 3.649 1.642 3.084 - 1TET H7 32 3.552 1.535 2.925 - 1TET H8 33 3.453 1.404 2.747 - 1TET H9 34 4.017 1.329 2.599 - 1TET H10 35 4.158 1.173 2.507 - 1TET H11 36 4.099 0.920 2.492 - 1TET H12 37 3.724 1.019 2.671 - 1TET H13 38 3.946 0.747 2.515 - 1TET H14 39 3.669 0.862 2.478 - 1TET H15 40 3.739 0.808 2.728 - 1TET H16 41 3.890 0.732 2.757 - 1TET H17 42 3.771 0.653 2.653 - 1TET H18 43 3.755 1.333 2.450 - 1TET H19 44 3.668 1.248 2.231 - 2TET C23 45 3.760 0.757 2.325 - 2TET O3 46 3.870 0.723 2.278 - 2TET C24 47 3.639 0.752 2.242 - 2TET C25 48 3.646 0.683 2.121 - 2TET C26 49 3.530 0.663 2.051 - 2TET C27 50 3.406 0.715 2.091 - 2TET C28 51 3.289 0.699 2.008 - 2TET C29 52 3.161 0.675 2.060 - 2TET C30 53 3.046 0.687 1.979 - 2TET C31 54 3.060 0.723 1.847 - 2TET O4 55 2.952 0.749 1.766 - 2TET C32 56 2.819 0.718 1.811 - 2TET C33 57 3.191 0.751 1.791 - 2TET C34 58 3.300 0.729 1.871 - 2TET C35 59 3.135 0.634 2.200 - 2TET C36 60 3.018 0.674 2.270 - 2TET C37 61 3.001 0.643 2.403 - 2TET C38 62 3.089 0.558 2.470 - 2TET C39 63 3.196 0.492 2.400 - 2TET C40 64 3.223 0.543 2.268 - 2TET C41 65 3.284 0.393 2.477 - 2TET N2 66 3.396 0.361 2.392 - 2TET C42 67 3.222 0.261 2.519 - 2TET C43 68 3.403 0.797 2.204 - 2TET C44 69 3.516 0.805 2.286 - 2TET H20 70 3.740 0.640 2.087 - 2TET H21 71 3.541 0.602 1.961 - 2TET H22 72 2.948 0.678 2.027 - 2TET H23 73 2.794 0.767 1.906 - 2TET H24 74 2.808 0.609 1.819 - 2TET H25 75 2.748 0.757 1.737 - 2TET H26 76 3.196 0.790 1.690 - 2TET H27 77 3.395 0.751 1.824 - 2TET H28 78 2.952 0.747 2.226 - 2TET H29 79 2.915 0.678 2.459 - 2TET H30 80 3.062 0.525 2.569 - 2TET H31 81 3.310 0.501 2.218 - 2TET H32 82 3.314 0.437 2.573 - 2TET H33 83 3.401 0.271 2.346 - 2TET H34 84 3.285 0.184 2.564 - 2TET H35 85 3.165 0.210 2.440 - 2TET H36 86 3.149 0.281 2.598 - 2TET H37 87 3.308 0.840 2.235 - 2TET H38 88 3.512 0.861 2.379 - 3TET C45 89 3.520 0.424 2.411 - 3TET O5 90 3.524 0.523 2.485 - 3TET C46 91 3.637 0.378 2.330 - 3TET C47 92 3.766 0.429 2.352 - 3TET C48 93 3.873 0.400 2.269 - 3TET C49 94 3.864 0.311 2.160 - 3TET C50 95 3.980 0.277 2.066 - 3TET C51 96 4.001 0.158 1.998 - 3TET C52 97 4.114 0.139 1.917 - 3TET C53 98 4.209 0.241 1.897 - 3TET O6 99 4.317 0.211 1.816 - 3TET C54 100 4.358 0.324 1.738 - 3TET C55 101 4.189 0.361 1.964 - 3TET C56 102 4.079 0.380 2.044 - 3TET C57 103 3.914 0.043 2.018 - 3TET C58 104 3.856 -0.018 1.906 - 3TET C59 105 3.768 -0.130 1.916 - 3TET C60 106 3.746 -0.181 2.042 - 3TET C61 107 3.799 -0.125 2.157 - 3TET C62 108 3.889 -0.013 2.147 - 3TET C63 109 3.767 -0.195 2.288 - 3TET N3 110 3.775 -0.100 2.400 - 3TET C64 111 3.875 -0.304 2.303 - 3TET C65 112 3.733 0.260 2.133 - 3TET C66 113 3.624 0.286 2.222 - 3TET H39 114 3.792 0.498 2.432 - 3TET H40 115 3.970 0.446 2.290 - 3TET H41 116 4.132 0.041 1.874 - 3TET H42 117 4.431 0.377 1.799 - 3TET H43 118 4.272 0.385 1.707 - 3TET H44 119 4.402 0.285 1.646 - 3TET H45 120 4.248 0.449 1.942 - 3TET H46 121 4.056 0.479 2.083 - 3TET H47 122 3.874 0.018 1.804 - 3TET H48 123 3.716 -0.177 1.833 - 3TET H49 124 3.676 -0.263 2.046 - 3TET H50 125 3.924 0.043 2.233 - 3TET H51 126 3.669 -0.244 2.282 - 3TET H52 127 3.868 -0.090 2.440 - 3TET H53 128 3.881 -0.348 2.403 - 3TET H54 129 3.977 -0.267 2.284 - 3TET H55 130 3.857 -0.382 2.229 - 3TET H56 131 3.709 0.204 2.044 - 3TET H57 132 3.530 0.244 2.189 - 4TET C67 133 3.669 -0.015 2.437 - 4TET O7 134 3.566 -0.038 2.376 - 4TET C68 135 3.689 0.104 2.528 - 4TET C69 136 3.573 0.143 2.595 - 4TET C70 137 3.577 0.256 2.680 - 4TET C71 138 3.702 0.315 2.725 - 4TET C72 139 3.712 0.420 2.830 - 4TET C73 140 3.815 0.426 2.924 - 4TET C74 141 3.814 0.531 3.011 - 4TET C75 142 3.718 0.633 3.011 - 4TET O8 143 3.730 0.728 3.109 - 4TET C76 144 3.654 0.849 3.086 - 4TET C77 145 3.608 0.623 2.922 - 4TET C78 146 3.610 0.520 2.826 - 4TET C79 147 3.914 0.325 2.946 - 4TET C80 148 4.046 0.357 2.963 - 4TET C81 149 4.144 0.253 2.976 - 4TET C82 150 4.101 0.118 2.985 - 4TET C83 151 3.969 0.080 2.969 - 4TET C84 152 3.876 0.189 2.948 - 4TET C85 153 3.925 -0.071 2.959 - 4TET N4 154 3.911 -0.103 2.814 - 4TET C86 155 3.788 -0.103 3.035 - 4TET C87 156 3.818 0.263 2.663 - 4TET C88 157 3.814 0.161 2.563 - 4TET H58 158 3.476 0.095 2.586 - 4TET H59 159 3.492 0.300 2.731 - 4TET H60 160 3.888 0.529 3.092 - 4TET H61 161 3.667 0.891 2.986 - 4TET H62 162 3.687 0.920 3.164 - 4TET H63 163 3.551 0.819 3.106 - 4TET H64 164 3.531 0.699 2.916 - 4TET H65 165 3.530 0.526 2.755 - 4TET H66 166 4.089 0.455 2.975 - 4TET H67 167 4.246 0.288 2.973 - 4TET H68 168 4.180 0.044 2.995 - 4TET H69 169 3.771 0.167 2.932 - 4TET H70 170 4.003 -0.134 3.001 - 4TET H71 171 3.827 -0.069 2.766 - 4TET H72 172 3.789 -0.105 3.143 - 4TET H73 173 3.751 -0.202 3.004 - 4TET H74 174 3.716 -0.027 3.001 - 4TET H75 175 3.917 0.297 2.693 - 4TET H76 176 3.910 0.133 2.521 - 5CAP C89 177 3.465 1.059 1.952 - 5CAP O9 178 3.514 1.119 2.072 - 5CAP H77 179 3.475 0.950 1.954 - 5CAP H78 180 3.529 1.105 1.875 - 5CAP H79 181 3.362 1.083 1.926 - 6CAP C90 182 4.249 -0.262 2.621 - 6CAP C91 183 4.251 -0.130 2.698 - 6CAP C92 184 4.273 -0.002 2.610 - 6CAP C93 185 4.358 -0.144 2.804 - 6CAP O10 186 4.134 -0.116 2.774 - 6CAP C94 187 4.011 -0.110 2.721 - 6CAP O11 188 3.979 -0.125 2.606 - 6CAP H80 189 4.340 -0.290 2.569 - 6CAP H81 190 4.178 -0.251 2.537 - 6CAP H82 191 4.211 -0.340 2.688 - 6CAP H83 192 4.374 -0.003 2.568 - 6CAP H84 193 4.257 0.089 2.668 - 6CAP H85 194 4.201 -0.009 2.527 - 6CAP H86 195 4.340 -0.230 2.869 - 6CAP H87 196 4.457 -0.150 2.757 - 6CAP H88 197 4.356 -0.064 2.877 - 4.33989 4.33989 4.33989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56000.0 - 197 - 1TET C1 1 3.576 1.042 2.032 - 1TET O1 2 3.459 1.063 1.997 - 1TET C2 3 3.603 1.087 2.171 - 1TET C3 4 3.501 1.112 2.260 - 1TET C4 5 3.529 1.163 2.389 - 1TET C5 6 3.658 1.183 2.427 - 1TET C6 7 3.687 1.250 2.564 - 1TET C7 8 3.792 1.211 2.654 - 1TET C8 9 3.811 1.277 2.770 - 1TET C9 10 3.737 1.396 2.805 - 1TET O2 11 3.734 1.452 2.925 - 1TET C10 12 3.853 1.433 3.006 - 1TET C11 13 3.638 1.439 2.712 - 1TET C12 14 3.614 1.362 2.592 - 1TET C13 15 3.868 1.092 2.633 - 1TET C14 16 4.003 1.092 2.655 - 1TET C15 17 4.085 0.983 2.635 - 1TET C16 18 4.022 0.859 2.615 - 1TET C17 19 3.886 0.852 2.587 - 1TET C18 20 3.807 0.967 2.599 - 1TET C19 21 3.824 0.724 2.557 - 1TET N1 22 3.710 0.733 2.466 - 1TET C20 23 3.791 0.660 2.695 - 1TET C21 24 3.764 1.150 2.342 - 1TET C22 25 3.738 1.104 2.216 - 1TET H1 26 3.397 1.097 2.238 - 1TET H2 27 3.447 1.196 2.454 - 1TET H3 28 3.888 1.249 2.842 - 1TET H4 29 3.844 1.498 3.093 - 1TET H5 30 3.940 1.469 2.950 - 1TET H6 31 3.871 1.330 3.036 - 1TET H7 32 3.566 1.519 2.729 - 1TET H8 33 3.537 1.388 2.519 - 1TET H9 34 4.053 1.185 2.682 - 1TET H10 35 4.191 0.989 2.657 - 1TET H11 36 4.087 0.772 2.617 - 1TET H12 37 3.699 0.966 2.586 - 1TET H13 38 3.898 0.658 2.512 - 1TET H14 39 3.617 0.710 2.502 - 1TET H15 40 3.885 0.624 2.739 - 1TET H16 41 3.720 0.579 2.688 - 1TET H17 42 3.739 0.738 2.753 - 1TET H18 43 3.870 1.157 2.367 - 1TET H19 44 3.823 1.095 2.148 - 2TET C23 45 3.728 0.756 2.332 - 2TET O3 46 3.839 0.774 2.292 - 2TET C24 47 3.613 0.745 2.235 - 2TET C25 48 3.617 0.711 2.100 - 2TET C26 49 3.499 0.702 2.030 - 2TET C27 50 3.372 0.729 2.086 - 2TET C28 51 3.249 0.714 2.005 - 2TET C29 52 3.126 0.659 2.047 - 2TET C30 53 3.021 0.646 1.952 - 2TET C31 54 3.033 0.698 1.825 - 2TET O4 55 2.935 0.702 1.730 - 2TET C32 56 2.813 0.762 1.774 - 2TET C33 57 3.155 0.750 1.784 - 2TET C34 58 3.260 0.765 1.872 - 2TET C35 59 3.107 0.615 2.181 - 2TET C36 60 2.998 0.668 2.249 - 2TET C37 61 2.981 0.642 2.385 - 2TET C38 62 3.070 0.557 2.456 - 2TET C39 63 3.175 0.497 2.387 - 2TET C40 64 3.194 0.532 2.255 - 2TET C41 65 3.264 0.400 2.464 - 2TET N2 66 3.390 0.367 2.398 - 2TET C42 67 3.194 0.268 2.497 - 2TET C43 68 3.367 0.782 2.217 - 2TET C44 69 3.487 0.783 2.288 - 2TET H20 70 3.716 0.683 2.063 - 2TET H21 71 3.504 0.670 1.927 - 2TET H22 72 2.923 0.608 1.979 - 2TET H23 73 2.765 0.791 1.680 - 2TET H24 74 2.835 0.856 1.825 - 2TET H25 75 2.751 0.699 1.838 - 2TET H26 76 3.173 0.780 1.682 - 2TET H27 77 3.354 0.811 1.842 - 2TET H28 78 2.923 0.732 2.204 - 2TET H29 79 2.897 0.692 2.433 - 2TET H30 80 3.046 0.541 2.561 - 2TET H31 81 3.271 0.486 2.194 - 2TET H32 82 3.288 0.450 2.558 - 2TET H33 83 3.390 0.294 2.328 - 2TET H34 84 3.091 0.276 2.530 - 2TET H35 85 3.250 0.208 2.571 - 2TET H36 86 3.207 0.205 2.408 - 2TET H37 87 3.280 0.825 2.266 - 2TET H38 88 3.479 0.815 2.391 - 3TET C45 89 3.504 0.445 2.411 - 3TET O5 90 3.505 0.538 2.491 - 3TET C46 91 3.620 0.425 2.319 - 3TET C47 92 3.746 0.443 2.373 - 3TET C48 93 3.864 0.431 2.295 - 3TET C49 94 3.855 0.404 2.165 - 3TET C50 95 3.979 0.402 2.084 - 3TET C51 96 4.016 0.282 2.018 - 3TET C52 97 4.127 0.282 1.934 - 3TET C53 98 4.202 0.398 1.918 - 3TET O6 99 4.321 0.414 1.848 - 3TET C54 100 4.357 0.306 1.758 - 3TET C55 101 4.160 0.518 1.978 - 3TET C56 102 4.060 0.515 2.072 - 3TET C57 103 3.939 0.158 2.037 - 3TET C58 104 3.882 0.101 1.924 - 3TET C59 105 3.811 -0.020 1.933 - 3TET C60 106 3.795 -0.079 2.061 - 3TET C61 107 3.847 -0.020 2.174 - 3TET C62 108 3.920 0.101 2.164 - 3TET C63 109 3.836 -0.098 2.304 - 3TET N3 110 3.812 -0.016 2.422 - 3TET C64 111 3.968 -0.176 2.321 - 3TET C65 112 3.727 0.380 2.109 - 3TET C66 113 3.610 0.386 2.189 - 3TET H39 114 3.761 0.464 2.479 - 3TET H40 115 3.958 0.438 2.349 - 3TET H41 116 4.151 0.191 1.877 - 3TET H42 117 4.450 0.335 1.709 - 3TET H43 118 4.284 0.283 1.680 - 3TET H44 119 4.372 0.211 1.811 - 3TET H45 120 4.215 0.612 1.965 - 3TET H46 121 4.031 0.604 2.126 - 3TET H47 122 3.901 0.146 1.827 - 3TET H48 123 3.775 -0.073 1.846 - 3TET H49 124 3.736 -0.169 2.075 - 3TET H50 125 3.947 0.155 2.254 - 3TET H51 126 3.751 -0.165 2.298 - 3TET H52 127 3.889 -0.007 2.490 - 3TET H53 128 3.971 -0.264 2.256 - 3TET H54 129 3.977 -0.212 2.424 - 3TET H55 130 4.054 -0.113 2.298 - 3TET H56 131 3.720 0.362 2.003 - 3TET H57 132 3.515 0.365 2.141 - 4TET C67 133 3.691 0.050 2.443 - 4TET O7 134 3.593 0.024 2.369 - 4TET C68 135 3.678 0.137 2.558 - 4TET C69 136 3.557 0.161 2.620 - 4TET C70 137 3.539 0.249 2.725 - 4TET C71 138 3.648 0.319 2.774 - 4TET C72 139 3.631 0.394 2.900 - 4TET C73 140 3.714 0.395 3.015 - 4TET C74 141 3.678 0.466 3.130 - 4TET C75 142 3.568 0.547 3.137 - 4TET O8 143 3.536 0.593 3.264 - 4TET C76 144 3.444 0.708 3.268 - 4TET C77 145 3.494 0.557 3.022 - 4TET C78 146 3.523 0.487 2.906 - 4TET C79 147 3.830 0.303 3.028 - 4TET C80 148 3.948 0.350 3.080 - 4TET C81 149 4.059 0.262 3.082 - 4TET C82 150 4.049 0.132 3.040 - 4TET C83 151 3.928 0.082 3.002 - 4TET C84 152 3.816 0.166 2.995 - 4TET C85 153 3.928 -0.054 2.951 - 4TET N4 154 3.929 -0.056 2.807 - 4TET C86 155 3.803 -0.126 3.003 - 4TET C87 156 3.780 0.287 2.717 - 4TET C88 157 3.794 0.200 2.609 - 4TET H58 158 3.467 0.112 2.581 - 4TET H59 159 3.438 0.250 2.768 - 4TET H60 160 3.738 0.462 3.221 - 4TET H61 161 3.413 0.723 3.371 - 4TET H62 162 3.353 0.685 3.212 - 4TET H63 163 3.488 0.798 3.223 - 4TET H64 164 3.400 0.611 3.022 - 4TET H65 165 3.464 0.495 2.814 - 4TET H66 166 3.968 0.450 3.116 - 4TET H67 167 4.147 0.311 3.122 - 4TET H68 168 4.140 0.074 3.028 - 4TET H69 169 3.720 0.130 2.959 - 4TET H70 170 4.017 -0.101 2.991 - 4TET H71 171 3.842 -0.042 2.756 - 4TET H72 172 3.788 -0.109 3.109 - 4TET H73 173 3.807 -0.233 2.981 - 4TET H74 174 3.711 -0.083 2.960 - 4TET H75 175 3.867 0.334 2.764 - 4TET H76 176 3.887 0.192 2.556 - 5CAP C89 177 3.644 1.019 1.814 - 5CAP O9 178 3.679 1.023 1.952 - 5CAP H77 179 3.575 0.939 1.790 - 5CAP H78 180 3.729 1.002 1.747 - 5CAP H79 181 3.608 1.119 1.789 - 6CAP C90 182 4.313 0.092 2.679 - 6CAP C91 183 4.282 -0.053 2.712 - 6CAP C92 184 4.388 -0.097 2.809 - 6CAP C93 185 4.286 -0.144 2.585 - 6CAP O10 186 4.162 -0.060 2.788 - 6CAP C94 187 4.040 -0.039 2.732 - 6CAP O11 188 4.017 -0.002 2.618 - 6CAP H80 189 4.286 0.146 2.770 - 6CAP H81 190 4.258 0.134 2.595 - 6CAP H82 191 4.421 0.113 2.674 - 6CAP H83 192 4.355 -0.193 2.849 - 6CAP H84 193 4.404 -0.035 2.897 - 6CAP H85 194 4.484 -0.107 2.757 - 6CAP H86 195 4.270 -0.248 2.610 - 6CAP H87 196 4.214 -0.117 2.507 - 6CAP H88 197 4.387 -0.145 2.543 - 4.34808 4.34808 4.34808 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78000.0 - 197 - 1TET C1 1 3.792 1.030 1.940 - 1TET O1 2 3.900 1.061 1.895 - 1TET C2 3 3.743 1.084 2.066 - 1TET C3 4 3.606 1.065 2.103 - 1TET C4 5 3.556 1.127 2.218 - 1TET C5 6 3.633 1.203 2.306 - 1TET C6 7 3.574 1.264 2.421 - 1TET C7 8 3.638 1.261 2.547 - 1TET C8 9 3.586 1.333 2.656 - 1TET C9 10 3.482 1.417 2.643 - 1TET O2 11 3.450 1.496 2.750 - 1TET C10 12 3.313 1.505 2.776 - 1TET C11 13 3.419 1.415 2.515 - 1TET C12 14 3.455 1.332 2.413 - 1TET C13 15 3.749 1.163 2.573 - 1TET C14 16 3.872 1.206 2.627 - 1TET C15 17 3.979 1.118 2.660 - 1TET C16 18 3.953 0.982 2.647 - 1TET C17 19 3.832 0.939 2.589 - 1TET C18 20 3.730 1.028 2.546 - 1TET C19 21 3.807 0.787 2.579 - 1TET N1 22 3.696 0.750 2.492 - 1TET C20 23 3.773 0.740 2.718 - 1TET C21 24 3.765 1.226 2.267 - 1TET C22 25 3.824 1.168 2.153 - 1TET H1 26 3.531 1.007 2.050 - 1TET H2 27 3.454 1.105 2.247 - 1TET H3 28 3.637 1.338 2.752 - 1TET H4 29 3.290 1.588 2.844 - 1TET H5 30 3.280 1.414 2.829 - 1TET H6 31 3.250 1.528 2.691 - 1TET H7 32 3.340 1.486 2.495 - 1TET H8 33 3.400 1.326 2.319 - 1TET H9 34 3.884 1.314 2.627 - 1TET H10 35 4.069 1.164 2.701 - 1TET H11 36 4.024 0.903 2.671 - 1TET H12 37 3.633 1.005 2.502 - 1TET H13 38 3.899 0.740 2.541 - 1TET H14 39 3.607 0.731 2.539 - 1TET H15 40 3.764 0.630 2.723 - 1TET H16 41 3.679 0.784 2.751 - 1TET H17 42 3.842 0.774 2.795 - 1TET H18 43 3.825 1.290 2.330 - 1TET H19 44 3.930 1.180 2.130 - 2TET C23 45 3.701 0.739 2.355 - 2TET O3 46 3.815 0.726 2.308 - 2TET C24 47 3.585 0.744 2.272 - 2TET C25 48 3.462 0.795 2.320 - 2TET C26 49 3.357 0.820 2.240 - 2TET C27 50 3.364 0.782 2.107 - 2TET C28 51 3.249 0.801 2.016 - 2TET C29 52 3.121 0.755 2.050 - 2TET C30 53 3.011 0.777 1.963 - 2TET C31 54 3.025 0.848 1.841 - 2TET O4 55 2.923 0.884 1.754 - 2TET C32 56 2.805 0.812 1.753 - 2TET C33 57 3.157 0.896 1.810 - 2TET C34 58 3.264 0.878 1.893 - 2TET C35 59 3.091 0.665 2.171 - 2TET C36 60 2.991 0.695 2.267 - 2TET C37 61 2.966 0.615 2.376 - 2TET C38 62 3.040 0.499 2.400 - 2TET C39 63 3.148 0.475 2.320 - 2TET C40 64 3.170 0.554 2.198 - 2TET C41 65 3.234 0.342 2.338 - 2TET N2 66 3.372 0.365 2.307 - 2TET C42 67 3.184 0.240 2.248 - 2TET C43 68 3.485 0.737 2.051 - 2TET C44 69 3.594 0.720 2.136 - 2TET H20 70 3.446 0.814 2.426 - 2TET H21 71 3.270 0.861 2.289 - 2TET H22 72 2.923 0.729 2.007 - 2TET H23 73 2.822 0.703 1.763 - 2TET H24 74 2.755 0.818 1.656 - 2TET H25 75 2.732 0.841 1.830 - 2TET H26 76 3.173 0.954 1.720 - 2TET H27 77 3.354 0.930 1.865 - 2TET H28 78 2.935 0.781 2.232 - 2TET H29 79 2.882 0.643 2.439 - 2TET H30 80 3.029 0.423 2.477 - 2TET H31 81 3.249 0.535 2.127 - 2TET H32 82 3.223 0.319 2.444 - 2TET H33 83 3.413 0.314 2.228 - 2TET H34 84 3.079 0.228 2.275 - 2TET H35 85 3.238 0.144 2.251 - 2TET H36 86 3.186 0.281 2.146 - 2TET H37 87 3.497 0.717 1.945 - 2TET H38 88 3.687 0.677 2.102 - 3TET C45 89 3.472 0.401 2.397 - 3TET O5 90 3.436 0.438 2.508 - 3TET C46 91 3.613 0.401 2.360 - 3TET C47 92 3.715 0.427 2.461 - 3TET C48 93 3.846 0.435 2.419 - 3TET C49 94 3.887 0.422 2.285 - 3TET C50 95 4.029 0.425 2.246 - 3TET C51 96 4.093 0.325 2.164 - 3TET C52 97 4.225 0.339 2.116 - 3TET C53 98 4.293 0.460 2.136 - 3TET O6 99 4.419 0.460 2.094 - 3TET C54 100 4.504 0.574 2.107 - 3TET C55 101 4.228 0.555 2.213 - 3TET C56 102 4.101 0.540 2.270 - 3TET C57 103 4.019 0.202 2.125 - 3TET C58 104 4.005 0.175 1.989 - 3TET C59 105 3.925 0.067 1.949 - 3TET C60 106 3.868 -0.013 2.051 - 3TET C61 107 3.873 0.018 2.183 - 3TET C62 108 3.951 0.127 2.224 - 3TET C63 109 3.823 -0.094 2.276 - 3TET N3 110 3.797 -0.045 2.412 - 3TET C64 111 3.937 -0.189 2.294 - 3TET C65 112 3.794 0.401 2.189 - 3TET C66 113 3.659 0.392 2.223 - 3TET H39 114 3.688 0.451 2.564 - 3TET H40 115 3.925 0.452 2.491 - 3TET H41 116 4.276 0.264 2.056 - 3TET H42 117 4.512 0.601 2.213 - 3TET H43 118 4.456 0.651 2.045 - 3TET H44 119 4.605 0.560 2.069 - 3TET H45 120 4.278 0.650 2.234 - 3TET H46 121 4.044 0.615 2.324 - 3TET H47 122 4.058 0.238 1.918 - 3TET H48 123 3.902 0.045 1.846 - 3TET H49 124 3.816 -0.105 2.024 - 3TET H50 125 3.978 0.139 2.329 - 3TET H51 126 3.737 -0.148 2.235 - 3TET H52 127 3.875 -0.049 2.478 - 3TET H53 128 3.965 -0.229 2.196 - 3TET H54 129 3.905 -0.271 2.358 - 3TET H55 130 4.023 -0.140 2.341 - 3TET H56 131 3.817 0.410 2.084 - 3TET H57 132 3.589 0.387 2.140 - 4TET C67 133 3.688 0.023 2.447 - 4TET O7 134 3.587 0.021 2.385 - 4TET C68 135 3.704 0.106 2.566 - 4TET C69 136 3.588 0.155 2.632 - 4TET C70 137 3.602 0.243 2.740 - 4TET C71 138 3.725 0.283 2.792 - 4TET C72 139 3.729 0.378 2.907 - 4TET C73 140 3.826 0.379 3.012 - 4TET C74 141 3.819 0.478 3.112 - 4TET C75 142 3.716 0.581 3.113 - 4TET O8 143 3.695 0.675 3.210 - 4TET C76 144 3.789 0.694 3.320 - 4TET C77 145 3.627 0.579 3.008 - 4TET C78 146 3.635 0.483 2.906 - 4TET C79 147 3.919 0.269 3.029 - 4TET C80 148 4.057 0.297 3.052 - 4TET C81 149 4.147 0.186 3.057 - 4TET C82 150 4.100 0.056 3.049 - 4TET C83 151 3.966 0.027 3.029 - 4TET C84 152 3.875 0.132 3.015 - 4TET C85 153 3.923 -0.116 3.024 - 4TET N4 154 3.876 -0.145 2.891 - 4TET C86 155 3.804 -0.144 3.120 - 4TET C87 156 3.842 0.231 2.726 - 4TET C88 157 3.826 0.144 2.614 - 4TET H58 158 3.487 0.132 2.601 - 4TET H59 159 3.508 0.278 2.780 - 4TET H60 160 3.886 0.477 3.197 - 4TET H61 161 3.753 0.783 3.374 - 4TET H62 162 3.888 0.720 3.282 - 4TET H63 163 3.784 0.605 3.383 - 4TET H64 164 3.547 0.652 2.996 - 4TET H65 165 3.562 0.488 2.826 - 4TET H66 166 4.102 0.395 3.049 - 4TET H67 167 4.254 0.201 3.069 - 4TET H68 168 4.176 -0.021 3.055 - 4TET H69 169 3.771 0.110 2.996 - 4TET H70 170 4.005 -0.182 3.054 - 4TET H71 171 3.804 -0.084 2.853 - 4TET H72 172 3.731 -0.063 3.109 - 4TET H73 173 3.835 -0.140 3.224 - 4TET H74 174 3.754 -0.236 3.087 - 4TET H75 175 3.943 0.259 2.750 - 4TET H76 176 3.923 0.111 2.579 - 5CAP C89 177 3.756 0.862 1.765 - 5CAP O9 178 3.709 0.932 1.884 - 5CAP H77 179 3.854 0.818 1.783 - 5CAP H78 180 3.757 0.930 1.680 - 5CAP H79 181 3.684 0.780 1.760 - 6CAP C90 182 4.302 -0.332 2.786 - 6CAP C91 183 4.182 -0.268 2.714 - 6CAP C92 184 4.139 -0.369 2.598 - 6CAP C93 185 4.226 -0.133 2.652 - 6CAP O10 186 4.084 -0.256 2.820 - 6CAP C94 187 3.970 -0.181 2.796 - 6CAP O11 188 3.929 -0.148 2.685 - 6CAP H80 189 4.287 -0.426 2.840 - 6CAP H81 190 4.348 -0.263 2.856 - 6CAP H82 191 4.381 -0.353 2.712 - 6CAP H83 192 4.076 -0.320 2.522 - 6CAP H84 193 4.086 -0.458 2.630 - 6CAP H85 194 4.233 -0.391 2.547 - 6CAP H86 195 4.215 -0.066 2.738 - 6CAP H87 196 4.331 -0.129 2.622 - 6CAP H88 197 4.164 -0.101 2.567 - 4.33817 4.33817 4.33817 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82000.0 - 197 - 1TET C1 1 3.495 1.075 2.200 - 1TET O1 2 3.560 1.046 2.096 - 1TET C2 3 3.567 1.119 2.321 - 1TET C3 4 3.500 1.142 2.437 - 1TET C4 5 3.566 1.198 2.551 - 1TET C5 6 3.708 1.216 2.547 - 1TET C6 7 3.780 1.270 2.666 - 1TET C7 8 3.908 1.222 2.709 - 1TET C8 9 3.970 1.287 2.819 - 1TET C9 10 3.915 1.397 2.879 - 1TET O2 11 3.985 1.460 2.979 - 1TET C10 12 3.955 1.595 3.025 - 1TET C11 13 3.793 1.444 2.836 - 1TET C12 14 3.728 1.384 2.727 - 1TET C13 15 3.975 1.109 2.648 - 1TET C14 16 4.107 1.118 2.600 - 1TET C15 17 4.168 1.010 2.540 - 1TET C16 18 4.101 0.892 2.515 - 1TET C17 19 3.970 0.872 2.566 - 1TET C18 20 3.903 0.985 2.625 - 1TET C19 21 3.901 0.736 2.552 - 1TET N1 22 3.778 0.749 2.469 - 1TET C20 23 3.862 0.699 2.695 - 1TET C21 24 3.771 1.188 2.429 - 1TET C22 25 3.706 1.139 2.313 - 1TET H1 26 3.396 1.116 2.448 - 1TET H2 27 3.501 1.217 2.636 - 1TET H3 28 4.071 1.257 2.846 - 1TET H4 29 4.032 1.644 3.085 - 1TET H5 30 3.861 1.599 3.080 - 1TET H6 31 3.945 1.653 2.933 - 1TET H7 32 3.739 1.530 2.876 - 1TET H8 33 3.632 1.424 2.696 - 1TET H9 34 4.166 1.207 2.623 - 1TET H10 35 4.266 1.011 2.494 - 1TET H11 36 4.150 0.806 2.472 - 1TET H12 37 3.799 0.985 2.656 - 1TET H13 38 3.976 0.667 2.514 - 1TET H14 39 3.690 0.726 2.515 - 1TET H15 40 3.841 0.592 2.696 - 1TET H16 41 3.783 0.765 2.733 - 1TET H17 42 3.945 0.721 2.762 - 1TET H18 43 3.878 1.206 2.422 - 1TET H19 44 3.761 1.117 2.222 - 2TET C23 45 3.786 0.735 2.328 - 2TET O3 46 3.901 0.722 2.279 - 2TET C24 47 3.669 0.727 2.246 - 2TET C25 48 3.545 0.773 2.296 - 2TET C26 49 3.431 0.755 2.221 - 2TET C27 50 3.433 0.693 2.096 - 2TET C28 51 3.310 0.663 2.013 - 2TET C29 52 3.181 0.635 2.066 - 2TET C30 53 3.067 0.608 1.975 - 2TET C31 54 3.086 0.623 1.838 - 2TET O4 55 2.978 0.602 1.757 - 2TET C32 56 2.846 0.640 1.806 - 2TET C33 57 3.211 0.652 1.786 - 2TET C34 58 3.320 0.676 1.873 - 2TET C35 59 3.154 0.611 2.206 - 2TET C36 60 3.067 0.701 2.273 - 2TET C37 61 3.041 0.684 2.407 - 2TET C38 62 3.114 0.587 2.482 - 2TET C39 63 3.200 0.504 2.418 - 2TET C40 64 3.224 0.515 2.280 - 2TET C41 65 3.280 0.407 2.511 - 2TET N2 66 3.408 0.366 2.459 - 2TET C42 67 3.205 0.274 2.524 - 2TET C43 68 3.556 0.656 2.041 - 2TET C44 69 3.676 0.672 2.111 - 2TET H20 70 3.532 0.835 2.384 - 2TET H21 71 3.339 0.801 2.255 - 2TET H22 72 2.969 0.584 2.012 - 2TET H23 73 2.769 0.638 1.728 - 2TET H24 74 2.848 0.742 1.847 - 2TET H25 75 2.813 0.572 1.885 - 2TET H26 76 3.230 0.661 1.680 - 2TET H27 77 3.414 0.713 1.834 - 2TET H28 78 3.015 0.780 2.218 - 2TET H29 79 2.964 0.747 2.451 - 2TET H30 80 3.084 0.587 2.586 - 2TET H31 81 3.293 0.449 2.227 - 2TET H32 82 3.287 0.456 2.608 - 2TET H33 83 3.425 0.279 2.410 - 2TET H34 84 3.111 0.288 2.579 - 2TET H35 85 3.269 0.194 2.561 - 2TET H36 86 3.172 0.256 2.420 - 2TET H37 87 3.557 0.615 1.941 - 2TET H38 88 3.769 0.644 2.064 - 3TET C45 89 3.518 0.446 2.459 - 3TET O5 90 3.514 0.551 2.527 - 3TET C46 91 3.636 0.407 2.373 - 3TET C47 92 3.766 0.428 2.414 - 3TET C48 93 3.872 0.400 2.324 - 3TET C49 94 3.843 0.338 2.202 - 3TET C50 95 3.948 0.315 2.099 - 3TET C51 96 3.964 0.196 2.019 - 3TET C52 97 4.073 0.191 1.925 - 3TET C53 98 4.166 0.296 1.917 - 3TET O6 99 4.275 0.305 1.832 - 3TET C54 100 4.328 0.181 1.785 - 3TET C55 101 4.141 0.409 1.996 - 3TET C56 102 4.042 0.413 2.086 - 3TET C57 103 3.877 0.077 2.033 - 3TET C58 104 3.792 0.037 1.926 - 3TET C59 105 3.712 -0.072 1.936 - 3TET C60 106 3.699 -0.144 2.061 - 3TET C61 107 3.782 -0.106 2.169 - 3TET C62 108 3.872 0.004 2.153 - 3TET C63 109 3.784 -0.187 2.302 - 3TET N3 110 3.729 -0.096 2.401 - 3TET C64 111 3.917 -0.247 2.337 - 3TET C65 112 3.711 0.320 2.166 - 3TET C66 113 3.605 0.349 2.251 - 3TET H39 114 3.795 0.473 2.508 - 3TET H40 115 3.975 0.419 2.351 - 3TET H41 116 4.078 0.104 1.860 - 3TET H42 117 4.308 0.100 1.856 - 3TET H43 118 4.435 0.185 1.769 - 3TET H44 119 4.283 0.157 1.688 - 3TET H45 120 4.207 0.495 2.001 - 3TET H46 121 4.025 0.501 2.148 - 3TET H47 122 3.814 0.083 1.830 - 3TET H48 123 3.662 -0.095 1.842 - 3TET H49 124 3.638 -0.234 2.053 - 3TET H50 125 3.928 0.030 2.242 - 3TET H51 126 3.711 -0.269 2.292 - 3TET H52 127 3.803 -0.042 2.447 - 3TET H53 128 3.920 -0.286 2.439 - 3TET H54 129 3.998 -0.172 2.337 - 3TET H55 130 3.948 -0.319 2.262 - 3TET H56 131 3.691 0.284 2.066 - 3TET H57 132 3.507 0.334 2.210 - 4TET C67 133 3.611 -0.102 2.470 - 4TET O7 134 3.541 -0.209 2.471 - 4TET C68 135 3.595 0.003 2.574 - 4TET C69 136 3.491 -0.007 2.663 - 4TET C70 137 3.469 0.092 2.760 - 4TET C71 138 3.557 0.201 2.777 - 4TET C72 139 3.530 0.307 2.872 - 4TET C73 140 3.624 0.386 2.943 - 4TET C74 141 3.577 0.486 3.028 - 4TET C75 142 3.444 0.528 3.030 - 4TET O8 143 3.391 0.631 3.107 - 4TET C76 144 3.479 0.709 3.189 - 4TET C77 145 3.351 0.458 2.958 - 4TET C78 146 3.390 0.348 2.879 - 4TET C79 147 3.772 0.365 2.943 - 4TET C80 148 3.854 0.478 2.942 - 4TET C81 149 3.990 0.470 2.919 - 4TET C82 150 4.047 0.344 2.897 - 4TET C83 151 3.970 0.229 2.910 - 4TET C84 152 3.830 0.235 2.933 - 4TET C85 153 4.037 0.094 2.899 - 4TET N4 154 3.988 0.022 2.788 - 4TET C86 155 4.015 0.008 3.026 - 4TET C87 156 3.656 0.212 2.680 - 4TET C88 157 3.683 0.112 2.588 - 4TET H58 158 3.423 -0.091 2.664 - 4TET H59 159 3.387 0.085 2.831 - 4TET H60 160 3.643 0.542 3.094 - 4TET H61 161 3.415 0.771 3.252 - 4TET H62 162 3.550 0.767 3.128 - 4TET H63 163 3.541 0.646 3.253 - 4TET H64 164 3.249 0.494 2.963 - 4TET H65 165 3.309 0.300 2.827 - 4TET H66 166 3.800 0.572 2.946 - 4TET H67 167 4.044 0.564 2.915 - 4TET H68 168 4.154 0.332 2.884 - 4TET H69 169 3.760 0.152 2.937 - 4TET H70 170 4.145 0.107 2.891 - 4TET H71 171 3.894 -0.016 2.798 - 4TET H72 172 4.035 0.066 3.116 - 4TET H73 173 4.073 -0.084 3.018 - 4TET H74 174 3.908 -0.014 3.034 - 4TET H75 175 3.707 0.307 2.689 - 4TET H76 176 3.775 0.130 2.533 - 5CAP C89 177 3.291 1.056 2.092 - 5CAP O9 178 3.361 1.079 2.212 - 5CAP H77 179 3.315 1.142 2.027 - 5CAP H78 180 3.185 1.049 2.120 - 5CAP H79 181 3.327 0.966 2.042 - 6CAP C90 182 4.361 0.199 2.544 - 6CAP C91 183 4.243 0.102 2.529 - 6CAP C92 184 4.298 -0.040 2.508 - 6CAP C93 185 4.163 0.147 2.405 - 6CAP O10 186 4.162 0.108 2.645 - 6CAP C94 187 4.048 0.035 2.663 - 6CAP O11 188 3.984 -0.012 2.569 - 6CAP H80 189 4.412 0.215 2.449 - 6CAP H81 190 4.434 0.151 2.610 - 6CAP H82 191 4.325 0.296 2.582 - 6CAP H83 192 4.215 -0.110 2.491 - 6CAP H84 193 4.360 -0.074 2.591 - 6CAP H85 194 4.367 -0.032 2.424 - 6CAP H86 195 4.109 0.239 2.428 - 6CAP H87 196 4.227 0.176 2.321 - 6CAP H88 197 4.089 0.074 2.372 - 4.35544 4.35544 4.35544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84000.0 - 197 - 1TET C1 1 3.489 1.155 2.160 - 1TET O1 2 3.365 1.134 2.157 - 1TET C2 3 3.550 1.163 2.297 - 1TET C3 4 3.473 1.134 2.413 - 1TET C4 5 3.528 1.150 2.538 - 1TET C5 6 3.661 1.187 2.555 - 1TET C6 7 3.713 1.211 2.693 - 1TET C7 8 3.837 1.173 2.744 - 1TET C8 9 3.870 1.189 2.877 - 1TET C9 10 3.777 1.239 2.971 - 1TET O2 11 3.806 1.257 3.105 - 1TET C10 12 3.891 1.153 3.165 - 1TET C11 13 3.654 1.289 2.920 - 1TET C12 14 3.627 1.286 2.779 - 1TET C13 15 3.942 1.105 2.662 - 1TET C14 16 4.072 1.153 2.650 - 1TET C15 17 4.165 1.073 2.583 - 1TET C16 18 4.125 0.947 2.524 - 1TET C17 19 3.997 0.898 2.546 - 1TET C18 20 3.906 0.981 2.615 - 1TET C19 21 3.964 0.762 2.491 - 1TET N1 22 3.845 0.766 2.408 - 1TET C20 23 3.962 0.661 2.599 - 1TET C21 24 3.738 1.209 2.443 - 1TET C22 25 3.688 1.196 2.314 - 1TET H1 26 3.368 1.110 2.401 - 1TET H2 27 3.472 1.130 2.628 - 1TET H3 28 3.971 1.167 2.910 - 1TET H4 29 3.853 1.059 3.125 - 1TET H5 30 3.876 1.157 3.274 - 1TET H6 31 3.996 1.157 3.134 - 1TET H7 32 3.585 1.332 2.990 - 1TET H8 33 3.533 1.324 2.742 - 1TET H9 34 4.095 1.246 2.701 - 1TET H10 35 4.267 1.107 2.578 - 1TET H11 36 4.201 0.883 2.482 - 1TET H12 37 3.808 0.937 2.634 - 1TET H13 38 4.046 0.734 2.424 - 1TET H14 39 3.756 0.778 2.456 - 1TET H15 40 4.051 0.678 2.661 - 1TET H16 41 3.956 0.556 2.568 - 1TET H17 42 3.871 0.670 2.657 - 1TET H18 43 3.838 1.251 2.458 - 1TET H19 44 3.754 1.222 2.231 - 2TET C23 45 3.833 0.719 2.282 - 2TET O3 46 3.935 0.679 2.223 - 2TET C24 47 3.708 0.735 2.202 - 2TET C25 48 3.690 0.656 2.081 - 2TET C26 49 3.570 0.658 2.006 - 2TET C27 50 3.461 0.726 2.061 - 2TET C28 51 3.332 0.718 1.986 - 2TET C29 52 3.213 0.710 2.056 - 2TET C30 53 3.091 0.724 1.982 - 2TET C31 54 3.094 0.730 1.840 - 2TET O4 55 2.988 0.732 1.757 - 2TET C32 56 2.863 0.779 1.808 - 2TET C33 57 3.217 0.715 1.775 - 2TET C34 58 3.337 0.723 1.845 - 2TET C35 59 3.194 0.694 2.204 - 2TET C36 60 3.133 0.787 2.281 - 2TET C37 61 3.130 0.774 2.420 - 2TET C38 62 3.185 0.666 2.481 - 2TET C39 63 3.254 0.570 2.407 - 2TET C40 64 3.253 0.583 2.271 - 2TET C41 65 3.326 0.456 2.478 - 2TET N2 66 3.434 0.396 2.410 - 2TET C42 67 3.219 0.349 2.500 - 2TET C43 68 3.472 0.807 2.178 - 2TET C44 69 3.595 0.804 2.246 - 2TET H20 70 3.777 0.602 2.044 - 2TET H21 71 3.560 0.597 1.916 - 2TET H22 72 2.999 0.722 2.040 - 2TET H23 73 2.796 0.815 1.728 - 2TET H24 74 2.870 0.867 1.872 - 2TET H25 75 2.812 0.702 1.866 - 2TET H26 76 3.222 0.708 1.666 - 2TET H27 77 3.432 0.735 1.793 - 2TET H28 78 3.086 0.876 2.239 - 2TET H29 79 3.075 0.851 2.475 - 2TET H30 80 3.183 0.657 2.589 - 2TET H31 81 3.305 0.510 2.210 - 2TET H32 82 3.358 0.493 2.576 - 2TET H33 83 3.414 0.334 2.331 - 2TET H34 84 3.138 0.403 2.549 - 2TET H35 85 3.263 0.262 2.549 - 2TET H36 86 3.178 0.315 2.404 - 2TET H37 87 3.384 0.859 2.215 - 2TET H38 88 3.611 0.861 2.337 - 3TET C45 89 3.564 0.441 2.406 - 3TET O5 90 3.604 0.512 2.496 - 3TET C46 91 3.657 0.395 2.303 - 3TET C47 92 3.799 0.402 2.320 - 3TET C48 93 3.887 0.354 2.216 - 3TET C49 94 3.832 0.310 2.091 - 3TET C50 95 3.918 0.265 1.988 - 3TET C51 96 3.924 0.135 1.933 - 3TET C52 97 4.011 0.109 1.824 - 3TET C53 98 4.096 0.210 1.775 - 3TET O6 99 4.181 0.184 1.675 - 3TET C54 100 4.297 0.269 1.651 - 3TET C55 101 4.082 0.340 1.830 - 3TET C56 102 3.998 0.365 1.930 - 3TET C57 103 3.848 0.022 1.995 - 3TET C58 104 3.754 -0.050 1.916 - 3TET C59 105 3.680 -0.151 1.973 - 3TET C60 106 3.703 -0.185 2.104 - 3TET C61 107 3.794 -0.108 2.187 - 3TET C62 108 3.858 -0.002 2.127 - 3TET C63 109 3.813 -0.146 2.329 - 3TET N3 110 3.782 -0.029 2.406 - 3TET C64 111 3.953 -0.194 2.364 - 3TET C65 112 3.698 0.294 2.082 - 3TET C66 113 3.607 0.335 2.181 - 3TET H39 114 3.841 0.442 2.411 - 3TET H40 115 3.996 0.363 2.227 - 3TET H41 116 4.018 0.008 1.787 - 3TET H42 117 4.360 0.272 1.740 - 3TET H43 118 4.271 0.374 1.642 - 3TET H44 119 4.361 0.233 1.569 - 3TET H45 120 4.145 0.418 1.787 - 3TET H46 121 3.998 0.468 1.966 - 3TET H47 122 3.739 -0.017 1.813 - 3TET H48 123 3.604 -0.197 1.911 - 3TET H49 124 3.655 -0.270 2.151 - 3TET H50 125 3.913 0.070 2.188 - 3TET H51 126 3.743 -0.225 2.355 - 3TET H52 127 3.856 0.015 2.460 - 3TET H53 128 3.972 -0.283 2.302 - 3TET H54 129 3.961 -0.214 2.472 - 3TET H55 130 4.032 -0.123 2.340 - 3TET H56 131 3.661 0.247 1.992 - 3TET H57 132 3.501 0.326 2.156 - 4TET C67 133 3.654 0.003 2.432 - 4TET O7 134 3.559 -0.054 2.384 - 4TET C68 135 3.626 0.096 2.548 - 4TET C69 136 3.510 0.081 2.622 - 4TET C70 137 3.484 0.144 2.739 - 4TET C71 138 3.576 0.242 2.785 - 4TET C72 139 3.546 0.320 2.910 - 4TET C73 140 3.645 0.366 3.002 - 4TET C74 141 3.601 0.457 3.101 - 4TET C75 142 3.464 0.483 3.125 - 4TET O8 143 3.434 0.566 3.234 - 4TET C76 144 3.295 0.578 3.271 - 4TET C77 145 3.369 0.421 3.047 - 4TET C78 146 3.411 0.342 2.940 - 4TET C79 147 3.787 0.325 2.998 - 4TET C80 148 3.885 0.423 3.006 - 4TET C81 149 4.020 0.392 3.009 - 4TET C82 150 4.063 0.258 2.993 - 4TET C83 151 3.967 0.160 2.981 - 4TET C84 152 3.833 0.192 2.992 - 4TET C85 153 4.016 0.021 2.954 - 4TET N4 154 3.975 -0.021 2.827 - 4TET C86 155 3.951 -0.079 3.052 - 4TET C87 156 3.691 0.270 2.706 - 4TET C88 157 3.718 0.193 2.596 - 4TET H58 158 3.440 0.003 2.592 - 4TET H59 159 3.392 0.124 2.792 - 4TET H60 160 3.654 0.483 3.193 - 4TET H61 161 3.292 0.640 3.361 - 4TET H62 162 3.244 0.482 3.281 - 4TET H63 163 3.248 0.641 3.195 - 4TET H64 164 3.262 0.437 3.058 - 4TET H65 165 3.341 0.317 2.861 - 4TET H66 166 3.845 0.525 3.008 - 4TET H67 167 4.096 0.469 3.019 - 4TET H68 168 4.168 0.232 2.979 - 4TET H69 169 3.747 0.125 2.987 - 4TET H70 170 4.123 0.009 2.971 - 4TET H71 171 3.877 -0.039 2.809 - 4TET H72 172 3.962 -0.050 3.158 - 4TET H73 173 4.004 -0.174 3.053 - 4TET H74 174 3.842 -0.088 3.038 - 4TET H75 175 3.760 0.348 2.735 - 4TET H76 176 3.814 0.200 2.545 - 5CAP C89 177 3.519 1.126 1.920 - 5CAP O9 178 3.570 1.174 2.050 - 5CAP H77 179 3.429 1.184 1.897 - 5CAP H78 180 3.496 1.019 1.933 - 5CAP H79 181 3.592 1.144 1.841 - 6CAP C90 182 4.230 0.088 2.491 - 6CAP C91 183 4.213 0.171 2.618 - 6CAP C92 184 4.125 0.290 2.589 - 6CAP C93 185 4.348 0.213 2.673 - 6CAP O10 186 4.160 0.091 2.727 - 6CAP C94 187 4.034 0.038 2.715 - 6CAP O11 188 3.974 0.023 2.614 - 6CAP H80 189 4.264 -0.011 2.523 - 6CAP H81 190 4.308 0.132 2.428 - 6CAP H82 191 4.138 0.070 2.435 - 6CAP H83 192 4.084 0.340 2.678 - 6CAP H84 193 4.044 0.259 2.522 - 6CAP H85 194 4.177 0.370 2.536 - 6CAP H86 195 4.331 0.258 2.772 - 6CAP H87 196 4.413 0.125 2.678 - 6CAP H88 197 4.393 0.298 2.621 - 4.32924 4.32924 4.32924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106000.0 - 197 - 1TET C1 1 3.944 1.632 2.217 - 1TET O1 2 4.000 1.571 2.128 - 1TET C2 3 3.863 1.556 2.316 - 1TET C3 4 3.835 1.419 2.300 - 1TET C4 5 3.752 1.349 2.384 - 1TET C5 6 3.687 1.414 2.489 - 1TET C6 7 3.589 1.345 2.577 - 1TET C7 8 3.620 1.226 2.647 - 1TET C8 9 3.518 1.175 2.730 - 1TET C9 10 3.394 1.242 2.752 - 1TET O2 11 3.298 1.181 2.822 - 1TET C10 12 3.183 1.144 2.737 - 1TET C11 13 3.372 1.365 2.689 - 1TET C12 14 3.466 1.410 2.605 - 1TET C13 15 3.748 1.151 2.635 - 1TET C14 16 3.874 1.217 2.666 - 1TET C15 17 3.990 1.135 2.665 - 1TET C16 18 3.989 0.998 2.634 - 1TET C17 19 3.865 0.938 2.614 - 1TET C18 20 3.751 1.020 2.610 - 1TET C19 21 3.856 0.793 2.570 - 1TET N1 22 3.749 0.763 2.477 - 1TET C20 23 3.835 0.696 2.679 - 1TET C21 24 3.713 1.552 2.506 - 1TET C22 25 3.797 1.620 2.416 - 1TET H1 26 3.887 1.365 2.221 - 1TET H2 27 3.733 1.245 2.364 - 1TET H3 28 3.525 1.080 2.782 - 1TET H4 29 3.109 1.224 2.742 - 1TET H5 30 3.131 1.058 2.782 - 1TET H6 31 3.208 1.131 2.631 - 1TET H7 32 3.273 1.410 2.700 - 1TET H8 33 3.439 1.501 2.552 - 1TET H9 34 3.877 1.322 2.694 - 1TET H10 35 4.083 1.188 2.687 - 1TET H11 36 4.084 0.946 2.626 - 1TET H12 37 3.652 0.982 2.590 - 1TET H13 38 3.954 0.772 2.527 - 1TET H14 39 3.656 0.750 2.518 - 1TET H15 40 3.871 0.597 2.654 - 1TET H16 41 3.736 0.691 2.725 - 1TET H17 42 3.898 0.719 2.766 - 1TET H18 43 3.660 1.616 2.577 - 1TET H19 44 3.817 1.724 2.438 - 2TET C23 45 3.753 0.764 2.338 - 2TET O3 46 3.862 0.758 2.278 - 2TET C24 47 3.624 0.752 2.270 - 2TET C25 48 3.622 0.702 2.139 - 2TET C26 49 3.502 0.705 2.073 - 2TET C27 50 3.385 0.749 2.130 - 2TET C28 51 3.266 0.759 2.040 - 2TET C29 52 3.135 0.716 2.075 - 2TET C30 53 3.028 0.746 1.989 - 2TET C31 54 3.047 0.802 1.865 - 2TET O4 55 2.936 0.805 1.785 - 2TET C32 56 2.952 0.789 1.643 - 2TET C33 57 3.175 0.846 1.836 - 2TET C34 58 3.286 0.821 1.921 - 2TET C35 59 3.103 0.643 2.199 - 2TET C36 60 2.994 0.671 2.287 - 2TET C37 61 2.973 0.591 2.401 - 2TET C38 62 3.064 0.495 2.439 - 2TET C39 63 3.171 0.462 2.357 - 2TET C40 64 3.190 0.545 2.243 - 2TET C41 65 3.265 0.351 2.394 - 2TET N2 66 3.396 0.357 2.336 - 2TET C42 67 3.198 0.223 2.347 - 2TET C43 68 3.385 0.789 2.263 - 2TET C44 69 3.506 0.792 2.329 - 2TET H20 70 3.713 0.676 2.088 - 2TET H21 71 3.495 0.654 1.978 - 2TET H22 72 2.926 0.713 2.009 - 2TET H23 73 3.010 0.699 1.621 - 2TET H24 74 3.010 0.874 1.605 - 2TET H25 75 2.852 0.786 1.598 - 2TET H26 76 3.199 0.896 1.742 - 2TET H27 77 3.386 0.859 1.900 - 2TET H28 78 2.919 0.745 2.264 - 2TET H29 79 2.898 0.619 2.474 - 2TET H30 80 3.053 0.440 2.532 - 2TET H31 81 3.272 0.510 2.181 - 2TET H32 82 3.279 0.345 2.503 - 2TET H33 83 3.409 0.299 2.253 - 2TET H34 84 3.193 0.216 2.238 - 2TET H35 85 3.097 0.203 2.385 - 2TET H36 86 3.259 0.139 2.381 - 2TET H37 87 3.289 0.807 2.310 - 2TET H38 88 3.511 0.826 2.432 - 3TET C45 89 3.508 0.419 2.395 - 3TET O5 90 3.490 0.489 2.501 - 3TET C46 91 3.645 0.403 2.339 - 3TET C47 92 3.751 0.415 2.423 - 3TET C48 93 3.881 0.388 2.368 - 3TET C49 94 3.901 0.361 2.232 - 3TET C50 95 4.041 0.352 2.182 - 3TET C51 96 4.080 0.255 2.088 - 3TET C52 97 4.212 0.260 2.040 - 3TET C53 98 4.306 0.364 2.081 - 3TET O6 99 4.435 0.340 2.035 - 3TET C54 100 4.533 0.444 2.070 - 3TET C55 101 4.263 0.458 2.174 - 3TET C56 102 4.130 0.456 2.220 - 3TET C57 103 3.994 0.135 2.048 - 3TET C58 104 3.971 0.100 1.918 - 3TET C59 105 3.893 -0.005 1.880 - 3TET C60 106 3.819 -0.075 1.977 - 3TET C61 107 3.840 -0.047 2.115 - 3TET C62 108 3.933 0.054 2.150 - 3TET C63 109 3.760 -0.123 2.220 - 3TET N3 110 3.752 -0.045 2.343 - 3TET C64 111 3.842 -0.255 2.246 - 3TET C65 112 3.796 0.346 2.147 - 3TET C66 113 3.666 0.368 2.199 - 3TET H39 114 3.746 0.440 2.529 - 3TET H40 115 3.966 0.401 2.434 - 3TET H41 116 4.247 0.178 1.978 - 3TET H42 117 4.625 0.403 2.028 - 3TET H43 118 4.546 0.455 2.177 - 3TET H44 119 4.507 0.542 2.028 - 3TET H45 120 4.325 0.541 2.207 - 3TET H46 121 4.086 0.538 2.275 - 3TET H47 122 4.019 0.152 1.836 - 3TET H48 123 3.888 -0.044 1.778 - 3TET H49 124 3.775 -0.167 1.941 - 3TET H50 125 3.964 0.066 2.253 - 3TET H51 126 3.656 -0.138 2.187 - 3TET H52 127 3.835 -0.055 2.400 - 3TET H53 128 3.781 -0.305 2.322 - 3TET H54 129 3.943 -0.241 2.284 - 3TET H55 130 3.838 -0.316 2.155 - 3TET H56 131 3.811 0.328 2.041 - 3TET H57 132 3.584 0.347 2.130 - 4TET C67 133 3.643 0.031 2.387 - 4TET O7 134 3.549 0.034 2.311 - 4TET C68 135 3.651 0.099 2.517 - 4TET C69 136 3.532 0.150 2.572 - 4TET C70 137 3.536 0.227 2.687 - 4TET C71 138 3.655 0.261 2.754 - 4TET C72 139 3.661 0.345 2.872 - 4TET C73 140 3.749 0.312 2.980 - 4TET C74 141 3.755 0.401 3.087 - 4TET C75 142 3.669 0.511 3.101 - 4TET O8 143 3.651 0.588 3.210 - 4TET C76 144 3.745 0.575 3.321 - 4TET C77 145 3.581 0.542 2.995 - 4TET C78 146 3.579 0.464 2.880 - 4TET C79 147 3.831 0.188 2.989 - 4TET C80 148 3.963 0.204 3.038 - 4TET C81 149 4.052 0.103 3.047 - 4TET C82 150 4.017 -0.028 3.001 - 4TET C83 151 3.888 -0.050 2.964 - 4TET C84 152 3.796 0.057 2.953 - 4TET C85 153 3.851 -0.178 2.900 - 4TET N4 154 3.847 -0.168 2.759 - 4TET C86 155 3.718 -0.231 2.943 - 4TET C87 156 3.776 0.215 2.692 - 4TET C88 157 3.771 0.134 2.581 - 4TET H58 158 3.440 0.129 2.519 - 4TET H59 159 3.446 0.272 2.726 - 4TET H60 160 3.819 0.372 3.168 - 4TET H61 161 3.718 0.491 3.385 - 4TET H62 162 3.730 0.664 3.384 - 4TET H63 163 3.853 0.580 3.300 - 4TET H64 164 3.519 0.631 3.003 - 4TET H65 165 3.522 0.488 2.791 - 4TET H66 166 3.991 0.305 3.064 - 4TET H67 167 4.154 0.126 3.075 - 4TET H68 168 4.091 -0.107 2.994 - 4TET H69 169 3.698 0.030 2.918 - 4TET H70 170 3.923 -0.255 2.929 - 4TET H71 171 3.768 -0.117 2.720 - 4TET H72 172 3.713 -0.338 2.922 - 4TET H73 173 3.635 -0.187 2.886 - 4TET H74 174 3.697 -0.220 3.049 - 4TET H75 175 3.869 0.247 2.737 - 4TET H76 176 3.861 0.095 2.534 - 5CAP C89 177 4.028 1.838 2.125 - 5CAP O9 178 3.962 1.769 2.237 - 5CAP H77 179 4.128 1.800 2.103 - 5CAP H78 180 4.037 1.943 2.151 - 5CAP H79 181 3.967 1.824 2.036 - 6CAP C90 182 4.117 -0.444 2.535 - 6CAP C91 183 4.149 -0.315 2.605 - 6CAP C92 184 4.195 -0.195 2.506 - 6CAP C93 185 4.272 -0.361 2.691 - 6CAP O10 186 4.045 -0.280 2.698 - 6CAP C94 187 3.930 -0.223 2.663 - 6CAP O11 188 3.892 -0.203 2.546 - 6CAP H80 189 4.103 -0.523 2.610 - 6CAP H81 190 4.198 -0.474 2.466 - 6CAP H82 191 4.029 -0.426 2.472 - 6CAP H83 192 4.197 -0.102 2.564 - 6CAP H84 193 4.121 -0.169 2.430 - 6CAP H85 194 4.292 -0.219 2.462 - 6CAP H86 195 4.302 -0.280 2.758 - 6CAP H87 196 4.251 -0.448 2.755 - 6CAP H88 197 4.355 -0.383 2.624 - 4.34143 4.34143 4.34143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112000.0 - 197 - 1TET C1 1 3.659 1.091 1.979 - 1TET O1 2 3.774 1.081 1.939 - 1TET C2 3 3.650 1.129 2.116 - 1TET C3 4 3.522 1.119 2.176 - 1TET C4 5 3.503 1.164 2.310 - 1TET C5 6 3.610 1.219 2.381 - 1TET C6 7 3.593 1.278 2.517 - 1TET C7 8 3.679 1.249 2.625 - 1TET C8 9 3.649 1.289 2.756 - 1TET C9 10 3.532 1.363 2.780 - 1TET O2 11 3.489 1.414 2.905 - 1TET C10 12 3.595 1.443 3.006 - 1TET C11 13 3.461 1.408 2.675 - 1TET C12 14 3.493 1.368 2.540 - 1TET C13 15 3.797 1.164 2.610 - 1TET C14 16 3.928 1.213 2.642 - 1TET C15 17 4.034 1.125 2.642 - 1TET C16 18 4.022 0.992 2.594 - 1TET C17 19 3.894 0.941 2.561 - 1TET C18 20 3.783 1.023 2.575 - 1TET C19 21 3.886 0.798 2.520 - 1TET N1 22 3.760 0.775 2.443 - 1TET C20 23 3.884 0.713 2.647 - 1TET C21 24 3.735 1.229 2.321 - 1TET C22 25 3.752 1.185 2.193 - 1TET H1 26 3.440 1.078 2.119 - 1TET H2 27 3.403 1.154 2.352 - 1TET H3 28 3.718 1.264 2.837 - 1TET H4 29 3.614 1.351 3.062 - 1TET H5 30 3.553 1.516 3.075 - 1TET H6 31 3.688 1.481 2.966 - 1TET H7 32 3.372 1.468 2.692 - 1TET H8 33 3.431 1.403 2.458 - 1TET H9 34 3.940 1.318 2.668 - 1TET H10 35 4.132 1.160 2.671 - 1TET H11 36 4.109 0.928 2.606 - 1TET H12 37 3.685 0.981 2.553 - 1TET H13 38 3.971 0.780 2.454 - 1TET H14 39 3.670 0.774 2.489 - 1TET H15 40 3.980 0.726 2.697 - 1TET H16 41 3.874 0.608 2.617 - 1TET H17 42 3.805 0.749 2.713 - 1TET H18 43 3.812 1.273 2.382 - 1TET H19 44 3.851 1.187 2.149 - 2TET C23 45 3.749 0.783 2.305 - 2TET O3 46 3.850 0.808 2.238 - 2TET C24 47 3.619 0.757 2.237 - 2TET C25 48 3.498 0.790 2.298 - 2TET C26 49 3.376 0.779 2.233 - 2TET C27 50 3.370 0.727 2.099 - 2TET C28 51 3.235 0.726 2.030 - 2TET C29 52 3.109 0.684 2.088 - 2TET C30 53 2.994 0.687 2.007 - 2TET C31 54 2.995 0.734 1.874 - 2TET O4 55 2.875 0.724 1.808 - 2TET C32 56 2.857 0.826 1.704 - 2TET C33 57 3.110 0.785 1.820 - 2TET C34 58 3.234 0.771 1.895 - 2TET C35 59 3.102 0.634 2.221 - 2TET C36 60 3.002 0.683 2.311 - 2TET C37 61 2.992 0.635 2.442 - 2TET C38 62 3.075 0.529 2.486 - 2TET C39 63 3.177 0.478 2.403 - 2TET C40 64 3.184 0.532 2.270 - 2TET C41 65 3.265 0.366 2.450 - 2TET N2 66 3.388 0.365 2.375 - 2TET C42 67 3.197 0.236 2.452 - 2TET C43 68 3.492 0.701 2.032 - 2TET C44 69 3.612 0.717 2.102 - 2TET H20 70 3.503 0.827 2.400 - 2TET H21 71 3.283 0.813 2.278 - 2TET H22 72 2.905 0.648 2.055 - 2TET H23 73 2.915 0.793 1.617 - 2TET H24 74 2.883 0.927 1.737 - 2TET H25 75 2.751 0.826 1.674 - 2TET H26 76 3.121 0.837 1.725 - 2TET H27 77 3.323 0.819 1.854 - 2TET H28 78 2.934 0.763 2.282 - 2TET H29 79 2.911 0.665 2.508 - 2TET H30 80 3.052 0.501 2.589 - 2TET H31 81 3.259 0.491 2.203 - 2TET H32 82 3.284 0.391 2.555 - 2TET H33 83 3.392 0.324 2.282 - 2TET H34 84 3.255 0.157 2.500 - 2TET H35 85 3.187 0.208 2.346 - 2TET H36 86 3.098 0.230 2.495 - 2TET H37 87 3.491 0.677 1.926 - 2TET H38 88 3.707 0.702 2.050 - 3TET C45 89 3.503 0.436 2.414 - 3TET O5 90 3.502 0.504 2.516 - 3TET C46 91 3.627 0.425 2.331 - 3TET C47 92 3.755 0.450 2.391 - 3TET C48 93 3.867 0.453 2.315 - 3TET C49 94 3.859 0.430 2.173 - 3TET C50 95 3.982 0.433 2.088 - 3TET C51 96 4.030 0.326 2.016 - 3TET C52 97 4.147 0.338 1.938 - 3TET C53 98 4.206 0.464 1.920 - 3TET O6 99 4.312 0.487 1.846 - 3TET C54 100 4.404 0.378 1.800 - 3TET C55 101 4.157 0.570 1.993 - 3TET C56 102 4.052 0.550 2.086 - 3TET C57 103 3.971 0.192 2.028 - 3TET C58 104 3.926 0.135 1.914 - 3TET C59 105 3.871 0.003 1.914 - 3TET C60 106 3.872 -0.073 2.030 - 3TET C61 107 3.915 -0.011 2.149 - 3TET C62 108 3.963 0.122 2.148 - 3TET C63 109 3.911 -0.092 2.279 - 3TET N3 110 3.891 -0.008 2.395 - 3TET C64 111 4.035 -0.180 2.299 - 3TET C65 112 3.736 0.395 2.118 - 3TET C66 113 3.619 0.399 2.190 - 3TET H39 114 3.762 0.467 2.498 - 3TET H40 115 3.959 0.474 2.367 - 3TET H41 116 4.191 0.250 1.891 - 3TET H42 117 4.421 0.309 1.882 - 3TET H43 118 4.500 0.411 1.759 - 3TET H44 119 4.351 0.334 1.715 - 3TET H45 120 4.200 0.669 1.978 - 3TET H46 121 4.020 0.635 2.145 - 3TET H47 122 3.933 0.176 1.814 - 3TET H48 123 3.842 -0.039 1.818 - 3TET H49 124 3.843 -0.176 2.027 - 3TET H50 125 3.987 0.165 2.245 - 3TET H51 126 3.826 -0.161 2.272 - 3TET H52 127 3.967 -0.002 2.463 - 3TET H53 128 4.050 -0.254 2.219 - 3TET H54 129 4.031 -0.230 2.395 - 3TET H55 130 4.125 -0.119 2.308 - 3TET H56 131 3.739 0.383 2.011 - 3TET H57 132 3.527 0.375 2.139 - 4TET C67 133 3.773 0.037 2.440 - 4TET O7 134 3.672 0.009 2.374 - 4TET C68 135 3.766 0.125 2.553 - 4TET C69 136 3.643 0.182 2.589 - 4TET C70 137 3.630 0.270 2.692 - 4TET C71 138 3.739 0.301 2.775 - 4TET C72 139 3.728 0.394 2.884 - 4TET C73 140 3.798 0.380 3.002 - 4TET C74 141 3.792 0.483 3.099 - 4TET C75 142 3.718 0.599 3.076 - 4TET O8 143 3.725 0.709 3.160 - 4TET C76 144 3.672 0.684 3.290 - 4TET C77 145 3.642 0.614 2.961 - 4TET C78 146 3.654 0.514 2.861 - 4TET C79 147 3.881 0.267 3.039 - 4TET C80 148 4.013 0.285 3.083 - 4TET C81 149 4.085 0.172 3.118 - 4TET C82 150 4.031 0.052 3.098 - 4TET C83 151 3.897 0.032 3.062 - 4TET C84 152 3.820 0.141 3.038 - 4TET C85 153 3.847 -0.107 3.027 - 4TET N4 154 3.844 -0.109 2.883 - 4TET C86 155 3.712 -0.139 3.077 - 4TET C87 156 3.866 0.245 2.739 - 4TET C88 157 3.882 0.159 2.632 - 4TET H58 158 3.555 0.155 2.530 - 4TET H59 159 3.528 0.305 2.708 - 4TET H60 160 3.858 0.476 3.186 - 4TET H61 161 3.655 0.773 3.352 - 4TET H62 162 3.734 0.617 3.351 - 4TET H63 163 3.578 0.630 3.283 - 4TET H64 164 3.585 0.703 2.937 - 4TET H65 165 3.610 0.523 2.763 - 4TET H66 166 4.063 0.382 3.085 - 4TET H67 167 4.191 0.172 3.142 - 4TET H68 168 4.099 -0.032 3.102 - 4TET H69 169 3.717 0.124 3.013 - 4TET H70 170 3.908 -0.187 3.069 - 4TET H71 171 3.786 -0.040 2.837 - 4TET H72 172 3.688 -0.242 3.051 - 4TET H73 173 3.645 -0.074 3.018 - 4TET H74 174 3.706 -0.127 3.186 - 4TET H75 175 3.955 0.266 2.795 - 4TET H76 176 3.983 0.130 2.605 - 5CAP C89 177 3.580 0.999 1.774 - 5CAP O9 178 3.548 1.059 1.904 - 5CAP H77 179 3.479 0.974 1.737 - 5CAP H78 180 3.637 0.907 1.777 - 5CAP H79 181 3.637 1.063 1.705 - 6CAP C90 182 4.207 -0.085 2.689 - 6CAP C91 183 4.165 -0.214 2.769 - 6CAP C92 184 4.277 -0.253 2.871 - 6CAP C93 185 4.144 -0.331 2.673 - 6CAP O10 186 4.051 -0.201 2.851 - 6CAP C94 187 3.936 -0.154 2.801 - 6CAP O11 188 3.908 -0.143 2.680 - 6CAP H80 189 4.191 0.009 2.744 - 6CAP H81 190 4.139 -0.078 2.604 - 6CAP H82 191 4.311 -0.095 2.656 - 6CAP H83 192 4.237 -0.332 2.937 - 6CAP H84 193 4.301 -0.165 2.931 - 6CAP H85 194 4.376 -0.282 2.835 - 6CAP H86 195 4.123 -0.419 2.734 - 6CAP H87 196 4.057 -0.308 2.610 - 6CAP H88 197 4.233 -0.352 2.612 - 4.35043 4.35043 4.35043 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116000.0 - 197 - 1TET C1 1 3.775 1.419 2.334 - 1TET O1 2 3.756 1.538 2.360 - 1TET C2 3 3.839 1.343 2.435 - 1TET C3 4 3.883 1.215 2.409 - 1TET C4 5 3.944 1.130 2.507 - 1TET C5 6 3.963 1.185 2.636 - 1TET C6 7 4.034 1.108 2.741 - 1TET C7 8 3.991 0.979 2.779 - 1TET C8 9 4.064 0.907 2.874 - 1TET C9 10 4.165 0.964 2.953 - 1TET O2 11 4.217 0.879 3.049 - 1TET C10 12 4.341 0.922 3.104 - 1TET C11 13 4.216 1.090 2.912 - 1TET C12 14 4.153 1.161 2.802 - 1TET C13 15 3.870 0.916 2.724 - 1TET C14 16 3.751 0.963 2.783 - 1TET C15 17 3.631 0.899 2.754 - 1TET C16 18 3.632 0.797 2.661 - 1TET C17 19 3.747 0.761 2.586 - 1TET C18 20 3.871 0.814 2.623 - 1TET C19 21 3.739 0.662 2.470 - 1TET N1 22 3.628 0.690 2.381 - 1TET C20 23 3.709 0.528 2.529 - 1TET C21 24 3.927 1.326 2.656 - 1TET C22 25 3.870 1.400 2.557 - 1TET H1 26 3.869 1.175 2.309 - 1TET H2 27 3.965 1.025 2.488 - 1TET H3 28 4.026 0.810 2.903 - 1TET H4 29 4.363 0.860 3.190 - 1TET H5 30 4.338 1.029 3.130 - 1TET H6 31 4.422 0.912 3.032 - 1TET H7 32 4.305 1.127 2.959 - 1TET H8 33 4.201 1.255 2.779 - 1TET H9 34 3.756 1.039 2.860 - 1TET H10 35 3.538 0.932 2.801 - 1TET H11 36 3.533 0.757 2.646 - 1TET H12 37 3.963 0.781 2.577 - 1TET H13 38 3.837 0.667 2.420 - 1TET H14 39 3.536 0.704 2.421 - 1TET H15 40 3.797 0.499 2.586 - 1TET H16 41 3.689 0.452 2.453 - 1TET H17 42 3.620 0.520 2.593 - 1TET H18 43 3.962 1.373 2.748 - 1TET H19 44 3.845 1.503 2.583 - 2TET C23 45 3.639 0.683 2.244 - 2TET O3 46 3.743 0.653 2.191 - 2TET C24 47 3.519 0.710 2.154 - 2TET C25 48 3.416 0.788 2.197 - 2TET C26 49 3.301 0.807 2.115 - 2TET C27 50 3.296 0.760 1.982 - 2TET C28 51 3.177 0.782 1.897 - 2TET C29 52 3.045 0.751 1.943 - 2TET C30 53 2.942 0.785 1.865 - 2TET C31 54 2.954 0.828 1.735 - 2TET O4 55 2.848 0.861 1.657 - 2TET C32 56 2.720 0.867 1.716 - 2TET C33 57 3.085 0.851 1.685 - 2TET C34 58 3.196 0.817 1.763 - 2TET C35 59 3.019 0.678 2.066 - 2TET C36 60 2.925 0.732 2.154 - 2TET C37 61 2.888 0.657 2.268 - 2TET C38 62 2.950 0.535 2.288 - 2TET C39 63 3.042 0.478 2.202 - 2TET C40 64 3.083 0.551 2.088 - 2TET C41 65 3.102 0.344 2.243 - 2TET N2 66 3.239 0.335 2.192 - 2TET C42 67 3.014 0.235 2.186 - 2TET C43 68 3.408 0.692 1.937 - 2TET C44 69 3.517 0.662 2.019 - 2TET H20 70 3.414 0.840 2.293 - 2TET H21 71 3.221 0.872 2.150 - 2TET H22 72 2.845 0.760 1.907 - 2TET H23 73 2.652 0.929 1.658 - 2TET H24 74 2.719 0.903 1.818 - 2TET H25 75 2.681 0.764 1.721 - 2TET H26 76 3.102 0.877 1.581 - 2TET H27 77 3.298 0.834 1.728 - 2TET H28 78 2.875 0.827 2.141 - 2TET H29 79 2.808 0.687 2.335 - 2TET H30 80 2.918 0.471 2.369 - 2TET H31 81 3.156 0.515 2.016 - 2TET H32 82 3.103 0.334 2.352 - 2TET H33 83 3.257 0.355 2.093 - 2TET H34 84 2.919 0.230 2.241 - 2TET H35 85 3.058 0.136 2.203 - 2TET H36 86 2.993 0.241 2.080 - 2TET H37 87 3.412 0.660 1.833 - 2TET H38 88 3.603 0.632 1.962 - 3TET C45 89 3.347 0.300 2.265 - 3TET O5 90 3.334 0.285 2.386 - 3TET C46 91 3.480 0.285 2.206 - 3TET C47 92 3.583 0.238 2.293 - 3TET C48 93 3.714 0.224 2.242 - 3TET C49 94 3.740 0.256 2.107 - 3TET C50 95 3.876 0.259 2.058 - 3TET C51 96 3.977 0.156 2.070 - 3TET C52 97 4.111 0.183 2.039 - 3TET C53 98 4.151 0.303 1.977 - 3TET O6 99 4.286 0.328 1.953 - 3TET C54 100 4.340 0.450 2.010 - 3TET C55 101 4.050 0.399 1.956 - 3TET C56 102 3.917 0.376 1.999 - 3TET C57 103 3.936 0.028 2.120 - 3TET C58 104 3.829 -0.040 2.058 - 3TET C59 105 3.784 -0.164 2.104 - 3TET C60 106 3.841 -0.215 2.223 - 3TET C61 107 3.946 -0.146 2.290 - 3TET C62 108 3.996 -0.024 2.239 - 3TET C63 109 3.996 -0.204 2.428 - 3TET N3 110 3.952 -0.128 2.547 - 3TET C64 111 4.149 -0.221 2.439 - 3TET C65 112 3.632 0.300 2.026 - 3TET C66 113 3.503 0.309 2.073 - 3TET H39 114 3.567 0.215 2.398 - 3TET H40 115 3.798 0.201 2.307 - 3TET H41 116 4.185 0.104 2.045 - 3TET H42 117 4.298 0.474 2.108 - 3TET H43 118 4.314 0.537 1.948 - 3TET H44 119 4.448 0.437 1.999 - 3TET H45 120 4.086 0.493 1.915 - 3TET H46 121 3.847 0.459 2.000 - 3TET H47 122 3.785 -0.005 1.965 - 3TET H48 123 3.710 -0.218 2.047 - 3TET H49 124 3.801 -0.311 2.256 - 3TET H50 125 4.066 0.035 2.296 - 3TET H51 126 3.951 -0.303 2.440 - 3TET H52 127 3.946 -0.027 2.535 - 3TET H53 128 4.197 -0.246 2.344 - 3TET H54 129 4.170 -0.299 2.513 - 3TET H55 130 4.192 -0.126 2.470 - 3TET H56 131 3.649 0.339 1.926 - 3TET H57 132 3.430 0.344 2.002 - 4TET C67 133 3.891 -0.180 2.657 - 4TET O7 134 3.893 -0.302 2.687 - 4TET C68 135 3.807 -0.090 2.738 - 4TET C69 136 3.757 -0.131 2.866 - 4TET C70 137 3.690 -0.049 2.948 - 4TET C71 138 3.648 0.081 2.908 - 4TET C72 139 3.572 0.165 2.997 - 4TET C73 140 3.606 0.301 3.032 - 4TET C74 141 3.524 0.367 3.128 - 4TET C75 142 3.407 0.308 3.182 - 4TET O8 143 3.326 0.359 3.278 - 4TET C76 144 3.347 0.486 3.326 - 4TET C77 145 3.379 0.176 3.150 - 4TET C78 146 3.454 0.109 3.057 - 4TET C79 147 3.726 0.373 2.976 - 4TET C80 148 3.700 0.497 2.926 - 4TET C81 149 3.800 0.576 2.871 - 4TET C82 150 3.926 0.523 2.857 - 4TET C83 151 3.958 0.396 2.902 - 4TET C84 152 3.856 0.318 2.956 - 4TET C85 153 4.096 0.335 2.867 - 4TET N4 154 4.099 0.227 2.780 - 4TET C86 155 4.172 0.300 2.997 - 4TET C87 156 3.683 0.118 2.775 - 4TET C88 157 3.766 0.035 2.698 - 4TET H58 158 3.786 -0.231 2.896 - 4TET H59 159 3.668 -0.081 3.049 - 4TET H60 160 3.547 0.471 3.150 - 4TET H61 161 3.256 0.507 3.383 - 4TET H62 162 3.343 0.567 3.254 - 4TET H63 163 3.434 0.483 3.391 - 4TET H64 164 3.290 0.134 3.197 - 4TET H65 165 3.429 0.008 3.028 - 4TET H66 166 3.601 0.540 2.925 - 4TET H67 167 3.781 0.679 2.844 - 4TET H68 168 3.996 0.596 2.817 - 4TET H69 169 3.878 0.215 2.981 - 4TET H70 170 4.154 0.419 2.826 - 4TET H71 171 4.043 0.144 2.804 - 4TET H72 172 4.134 0.201 3.025 - 4TET H73 173 4.146 0.377 3.070 - 4TET H74 174 4.280 0.298 2.989 - 4TET H75 175 3.646 0.213 2.737 - 4TET H76 176 3.796 0.065 2.598 - 5CAP C89 177 3.691 1.456 2.112 - 5CAP O9 178 3.763 1.371 2.207 - 5CAP H77 179 3.738 1.555 2.115 - 5CAP H78 180 3.587 1.463 2.145 - 5CAP H79 181 3.695 1.404 2.016 - 6CAP C90 182 4.248 0.511 2.432 - 6CAP C91 183 4.187 0.368 2.450 - 6CAP C92 184 4.285 0.273 2.391 - 6CAP C93 185 4.060 0.366 2.358 - 6CAP O10 186 4.164 0.353 2.591 - 6CAP C94 187 4.108 0.239 2.644 - 6CAP O11 188 4.043 0.152 2.583 - 6CAP H80 189 4.173 0.578 2.477 - 6CAP H81 190 4.271 0.546 2.331 - 6CAP H82 191 4.342 0.527 2.484 - 6CAP H83 192 4.264 0.170 2.422 - 6CAP H84 193 4.389 0.290 2.417 - 6CAP H85 194 4.272 0.287 2.283 - 6CAP H86 195 4.014 0.268 2.346 - 6CAP H87 196 3.982 0.433 2.395 - 6CAP H88 197 4.072 0.400 2.255 - 4.34320 4.34320 4.34320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118000.0 - 197 - 1TET C1 1 3.293 1.102 2.538 - 1TET O1 2 3.212 1.077 2.626 - 1TET C2 3 3.426 1.147 2.583 - 1TET C3 4 3.460 1.154 2.719 - 1TET C4 5 3.591 1.193 2.760 - 1TET C5 6 3.693 1.227 2.672 - 1TET C6 7 3.817 1.255 2.727 - 1TET C7 8 3.941 1.211 2.673 - 1TET C8 9 4.063 1.249 2.727 - 1TET C9 10 4.061 1.334 2.837 - 1TET O2 11 4.187 1.372 2.885 - 1TET C10 12 4.197 1.372 3.029 - 1TET C11 13 3.944 1.394 2.886 - 1TET C12 14 3.821 1.356 2.825 - 1TET C13 15 3.959 1.120 2.559 - 1TET C14 16 4.048 1.146 2.454 - 1TET C15 17 4.071 1.049 2.352 - 1TET C16 18 4.004 0.925 2.359 - 1TET C17 19 3.917 0.900 2.464 - 1TET C18 20 3.898 0.995 2.564 - 1TET C19 21 3.848 0.763 2.464 - 1TET N1 22 3.736 0.769 2.372 - 1TET C20 23 3.790 0.719 2.604 - 1TET C21 24 3.659 1.219 2.535 - 1TET C22 25 3.530 1.185 2.491 - 1TET H1 26 3.393 1.118 2.796 - 1TET H2 27 3.612 1.195 2.867 - 1TET H3 28 4.158 1.205 2.697 - 1TET H4 29 4.130 1.303 3.082 - 1TET H5 30 4.179 1.475 3.063 - 1TET H6 31 4.299 1.343 3.055 - 1TET H7 32 3.952 1.472 2.961 - 1TET H8 33 3.732 1.407 2.862 - 1TET H9 34 4.110 1.236 2.457 - 1TET H10 35 4.127 1.077 2.264 - 1TET H11 36 4.003 0.860 2.273 - 1TET H12 37 3.837 0.973 2.650 - 1TET H13 38 3.913 0.687 2.421 - 1TET H14 39 3.656 0.740 2.429 - 1TET H15 40 3.741 0.622 2.594 - 1TET H16 41 3.710 0.786 2.639 - 1TET H17 42 3.869 0.712 2.678 - 1TET H18 43 3.734 1.245 2.460 - 1TET H19 44 3.522 1.172 2.383 - 2TET C23 45 3.734 0.738 2.238 - 2TET O3 46 3.839 0.715 2.178 - 2TET C24 47 3.609 0.728 2.162 - 2TET C25 48 3.501 0.811 2.204 - 2TET C26 49 3.374 0.802 2.148 - 2TET C27 50 3.349 0.706 2.047 - 2TET C28 51 3.216 0.683 2.000 - 2TET C29 52 3.109 0.657 2.088 - 2TET C30 53 2.981 0.645 2.025 - 2TET C31 54 2.954 0.689 1.895 - 2TET O4 55 2.825 0.681 1.852 - 2TET C32 56 2.795 0.749 1.732 - 2TET C33 57 3.059 0.723 1.816 - 2TET C34 58 3.192 0.712 1.865 - 2TET C35 59 3.117 0.622 2.233 - 2TET C36 60 3.016 0.656 2.323 - 2TET C37 61 3.018 0.614 2.462 - 2TET C38 62 3.124 0.536 2.507 - 2TET C39 63 3.226 0.499 2.416 - 2TET C40 64 3.218 0.548 2.283 - 2TET C41 65 3.327 0.405 2.460 - 2TET N2 66 3.430 0.380 2.359 - 2TET C42 67 3.272 0.272 2.503 - 2TET C43 68 3.455 0.622 2.001 - 2TET C44 69 3.584 0.637 2.056 - 2TET H20 70 3.520 0.880 2.288 - 2TET H21 71 3.295 0.869 2.178 - 2TET H22 72 2.904 0.599 2.085 - 2TET H23 73 2.820 0.855 1.744 - 2TET H24 74 2.688 0.747 1.714 - 2TET H25 75 2.840 0.704 1.644 - 2TET H26 76 3.050 0.754 1.713 - 2TET H27 77 3.278 0.741 1.805 - 2TET H28 78 2.932 0.712 2.282 - 2TET H29 79 2.923 0.632 2.513 - 2TET H30 80 3.122 0.487 2.605 - 2TET H31 81 3.293 0.508 2.215 - 2TET H32 82 3.373 0.450 2.547 - 2TET H33 83 3.402 0.304 2.298 - 2TET H34 84 3.230 0.276 2.604 - 2TET H35 85 3.341 0.188 2.496 - 2TET H36 86 3.193 0.256 2.430 - 2TET H37 87 3.440 0.553 1.920 - 2TET H38 88 3.664 0.575 2.017 - 3TET C45 89 3.559 0.417 2.369 - 3TET O5 90 3.588 0.504 2.454 - 3TET C46 91 3.663 0.361 2.277 - 3TET C47 92 3.796 0.399 2.287 - 3TET C48 93 3.892 0.349 2.201 - 3TET C49 94 3.864 0.262 2.095 - 3TET C50 95 3.962 0.214 2.002 - 3TET C51 96 3.969 0.081 1.960 - 3TET C52 97 4.061 0.042 1.865 - 3TET C53 98 4.158 0.127 1.819 - 3TET O6 99 4.249 0.103 1.720 - 3TET C54 100 4.288 -0.035 1.695 - 3TET C55 101 4.151 0.260 1.856 - 3TET C56 102 4.062 0.306 1.949 - 3TET C57 103 3.877 -0.026 2.011 - 3TET C58 104 3.803 -0.106 1.927 - 3TET C59 105 3.711 -0.199 1.975 - 3TET C60 106 3.690 -0.210 2.113 - 3TET C61 107 3.766 -0.133 2.206 - 3TET C62 108 3.862 -0.043 2.149 - 3TET C63 109 3.759 -0.160 2.352 - 3TET N3 110 3.737 -0.039 2.426 - 3TET C64 111 3.883 -0.229 2.398 - 3TET C65 112 3.732 0.237 2.072 - 3TET C66 113 3.631 0.281 2.163 - 3TET H39 114 3.831 0.467 2.363 - 3TET H40 115 3.996 0.378 2.214 - 3TET H41 116 4.056 -0.062 1.835 - 3TET H42 117 4.377 -0.046 1.634 - 3TET H43 118 4.207 -0.093 1.649 - 3TET H44 119 4.316 -0.083 1.789 - 3TET H45 120 4.219 0.332 1.810 - 3TET H46 121 4.063 0.413 1.970 - 3TET H47 122 3.804 -0.091 1.819 - 3TET H48 123 3.657 -0.259 1.904 - 3TET H49 124 3.622 -0.287 2.149 - 3TET H50 125 3.928 0.015 2.211 - 3TET H51 126 3.680 -0.231 2.379 - 3TET H52 127 3.817 0.019 2.445 - 3TET H53 128 3.890 -0.324 2.345 - 3TET H54 129 3.881 -0.240 2.507 - 3TET H55 130 3.979 -0.179 2.378 - 3TET H56 131 3.700 0.169 1.993 - 3TET H57 132 3.532 0.252 2.131 - 4TET C67 133 3.620 0.001 2.489 - 4TET O7 134 3.518 -0.063 2.466 - 4TET C68 135 3.619 0.107 2.589 - 4TET C69 136 3.522 0.112 2.687 - 4TET C70 137 3.516 0.211 2.783 - 4TET C71 138 3.620 0.310 2.777 - 4TET C72 139 3.625 0.410 2.885 - 4TET C73 140 3.738 0.450 2.960 - 4TET C74 141 3.726 0.546 3.060 - 4TET C75 142 3.605 0.610 3.095 - 4TET O8 143 3.586 0.699 3.195 - 4TET C76 144 3.644 0.666 3.321 - 4TET C77 145 3.494 0.569 3.018 - 4TET C78 146 3.504 0.469 2.920 - 4TET C79 147 3.879 0.397 2.943 - 4TET C80 148 3.982 0.492 2.923 - 4TET C81 149 4.113 0.450 2.903 - 4TET C82 150 4.141 0.316 2.902 - 4TET C83 151 4.041 0.223 2.907 - 4TET C84 152 3.908 0.264 2.935 - 4TET C85 153 4.079 0.077 2.882 - 4TET N4 154 4.001 0.042 2.772 - 4TET C86 155 4.045 -0.009 2.998 - 4TET C87 156 3.720 0.307 2.681 - 4TET C88 157 3.712 0.206 2.588 - 4TET H58 158 3.437 0.045 2.686 - 4TET H59 159 3.442 0.207 2.863 - 4TET H60 160 3.810 0.579 3.120 - 4TET H61 161 3.749 0.696 3.326 - 4TET H62 162 3.635 0.559 3.344 - 4TET H63 163 3.589 0.717 3.401 - 4TET H64 164 3.397 0.607 3.048 - 4TET H65 165 3.419 0.446 2.858 - 4TET H66 166 3.961 0.598 2.926 - 4TET H67 167 4.187 0.527 2.885 - 4TET H68 168 4.243 0.277 2.900 - 4TET H69 169 3.827 0.193 2.955 - 4TET H70 170 4.185 0.061 2.868 - 4TET H71 171 3.901 0.053 2.784 - 4TET H72 172 4.132 -0.010 3.066 - 4TET H73 173 4.023 -0.111 2.964 - 4TET H74 174 3.955 0.028 3.048 - 4TET H75 175 3.798 0.383 2.686 - 4TET H76 176 3.782 0.199 2.504 - 5CAP C89 177 3.142 1.045 2.371 - 5CAP O9 178 3.276 1.082 2.405 - 5CAP H77 179 3.121 0.944 2.405 - 5CAP H78 180 3.136 1.032 2.262 - 5CAP H79 181 3.067 1.111 2.416 - 6CAP C90 182 4.342 0.252 2.540 - 6CAP C91 183 4.200 0.211 2.518 - 6CAP C92 184 4.198 0.141 2.383 - 6CAP C93 185 4.111 0.338 2.517 - 6CAP O10 186 4.170 0.128 2.631 - 6CAP C94 187 4.042 0.076 2.643 - 6CAP O11 188 3.969 0.048 2.549 - 6CAP H80 189 4.375 0.337 2.480 - 6CAP H81 190 4.413 0.169 2.532 - 6CAP H82 191 4.347 0.285 2.644 - 6CAP H83 192 4.228 0.200 2.296 - 6CAP H84 193 4.094 0.118 2.355 - 6CAP H85 194 4.253 0.048 2.391 - 6CAP H86 195 4.106 0.363 2.623 - 6CAP H87 196 4.155 0.419 2.458 - 6CAP H88 197 4.010 0.317 2.482 - 4.33614 4.33614 4.33614 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120000.0 - 197 - 1TET C1 1 3.636 1.045 2.000 - 1TET O1 2 3.522 1.044 1.965 - 1TET C2 3 3.675 1.122 2.113 - 1TET C3 4 3.576 1.150 2.211 - 1TET C4 5 3.617 1.210 2.334 - 1TET C5 6 3.746 1.247 2.358 - 1TET C6 7 3.778 1.333 2.476 - 1TET C7 8 3.894 1.312 2.562 - 1TET C8 9 3.916 1.407 2.666 - 1TET C9 10 3.830 1.512 2.692 - 1TET O2 11 3.849 1.614 2.783 - 1TET C10 12 3.945 1.597 2.888 - 1TET C11 13 3.718 1.527 2.610 - 1TET C12 14 3.696 1.444 2.503 - 1TET C13 15 3.985 1.199 2.553 - 1TET C14 16 4.126 1.205 2.569 - 1TET C15 17 4.208 1.094 2.571 - 1TET C16 18 4.156 0.969 2.551 - 1TET C17 19 4.020 0.954 2.538 - 1TET C18 20 3.941 1.069 2.542 - 1TET C19 21 3.957 0.814 2.551 - 1TET N1 22 3.826 0.805 2.493 - 1TET C20 23 3.937 0.780 2.701 - 1TET C21 24 3.841 1.211 2.263 - 1TET C22 25 3.811 1.147 2.146 - 1TET H1 26 3.471 1.131 2.199 - 1TET H2 27 3.537 1.231 2.405 - 1TET H3 28 4.007 1.394 2.726 - 1TET H4 29 3.918 1.667 2.969 - 1TET H5 30 4.049 1.606 2.856 - 1TET H6 31 3.940 1.494 2.925 - 1TET H7 32 3.656 1.614 2.629 - 1TET H8 33 3.607 1.460 2.444 - 1TET H9 34 4.177 1.298 2.592 - 1TET H10 35 4.312 1.099 2.602 - 1TET H11 36 4.218 0.881 2.563 - 1TET H12 37 3.835 1.054 2.526 - 1TET H13 38 4.028 0.748 2.499 - 1TET H14 39 3.745 0.841 2.544 - 1TET H15 40 3.907 0.675 2.710 - 1TET H16 41 3.870 0.853 2.747 - 1TET H17 42 4.036 0.795 2.747 - 1TET H18 43 3.936 1.256 2.291 - 1TET H19 44 3.890 1.135 2.073 - 2TET C23 45 3.798 0.746 2.369 - 2TET O3 46 3.893 0.724 2.293 - 2TET C24 47 3.657 0.747 2.321 - 2TET C25 48 3.540 0.768 2.402 - 2TET C26 49 3.415 0.784 2.353 - 2TET C27 50 3.385 0.773 2.216 - 2TET C28 51 3.250 0.790 2.169 - 2TET C29 52 3.137 0.728 2.237 - 2TET C30 53 3.010 0.750 2.181 - 2TET C31 54 2.995 0.839 2.070 - 2TET O4 55 2.867 0.865 2.036 - 2TET C32 56 2.838 0.908 1.903 - 2TET C33 57 3.107 0.893 2.004 - 2TET C34 58 3.233 0.867 2.056 - 2TET C35 59 3.139 0.646 2.360 - 2TET C36 60 3.044 0.668 2.463 - 2TET C37 61 3.043 0.580 2.576 - 2TET C38 62 3.131 0.476 2.581 - 2TET C39 63 3.220 0.451 2.480 - 2TET C40 64 3.224 0.537 2.370 - 2TET C41 65 3.307 0.328 2.494 - 2TET N2 66 3.428 0.334 2.411 - 2TET C42 67 3.221 0.207 2.448 - 2TET C43 68 3.492 0.754 2.129 - 2TET C44 69 3.622 0.742 2.181 - 2TET H20 70 3.552 0.768 2.509 - 2TET H21 71 3.329 0.800 2.416 - 2TET H22 72 2.922 0.713 2.231 - 2TET H23 73 2.857 1.015 1.890 - 2TET H24 74 2.730 0.901 1.887 - 2TET H25 75 2.892 0.861 1.821 - 2TET H26 76 3.095 0.955 1.917 - 2TET H27 77 3.318 0.906 2.000 - 2TET H28 78 2.983 0.757 2.453 - 2TET H29 79 2.977 0.604 2.659 - 2TET H30 80 3.118 0.409 2.665 - 2TET H31 81 3.301 0.530 2.292 - 2TET H32 82 3.327 0.315 2.601 - 2TET H33 83 3.420 0.288 2.319 - 2TET H34 84 3.130 0.198 2.509 - 2TET H35 85 3.272 0.111 2.466 - 2TET H36 86 3.185 0.215 2.346 - 2TET H37 87 3.474 0.756 2.023 - 2TET H38 88 3.705 0.729 2.113 - 3TET C45 89 3.551 0.383 2.443 - 3TET O5 90 3.555 0.436 2.557 - 3TET C46 91 3.676 0.360 2.356 - 3TET C47 92 3.803 0.419 2.385 - 3TET C48 93 3.917 0.405 2.301 - 3TET C49 94 3.901 0.346 2.176 - 3TET C50 95 4.014 0.339 2.076 - 3TET C51 96 4.055 0.220 2.005 - 3TET C52 97 4.154 0.238 1.900 - 3TET C53 98 4.212 0.364 1.874 - 3TET O6 99 4.306 0.391 1.780 - 3TET C54 100 4.336 0.288 1.684 - 3TET C55 101 4.176 0.471 1.945 - 3TET C56 102 4.074 0.467 2.042 - 3TET C57 103 3.987 0.092 2.024 - 3TET C58 104 3.924 0.025 1.918 - 3TET C59 105 3.861 -0.099 1.937 - 3TET C60 106 3.877 -0.168 2.057 - 3TET C61 107 3.930 -0.098 2.169 - 3TET C62 108 3.989 0.029 2.147 - 3TET C63 109 3.936 -0.167 2.301 - 3TET N3 110 3.855 -0.110 2.402 - 3TET C64 111 4.080 -0.160 2.353 - 3TET C65 112 3.774 0.297 2.141 - 3TET C66 113 3.665 0.298 2.229 - 3TET H39 114 3.814 0.477 2.476 - 3TET H40 115 4.012 0.446 2.332 - 3TET H41 116 4.183 0.150 1.844 - 3TET H42 117 4.243 0.259 1.634 - 3TET H43 118 4.383 0.200 1.727 - 3TET H44 119 4.403 0.330 1.609 - 3TET H45 120 4.229 0.567 1.936 - 3TET H46 121 4.049 0.550 2.107 - 3TET H47 122 3.911 0.071 1.821 - 3TET H48 123 3.809 -0.136 1.849 - 3TET H49 124 3.838 -0.269 2.065 - 3TET H50 125 4.047 0.083 2.221 - 3TET H51 126 3.917 -0.274 2.282 - 3TET H52 127 3.887 -0.023 2.444 - 3TET H53 128 4.149 -0.185 2.273 - 3TET H54 129 4.088 -0.217 2.445 - 3TET H55 130 4.112 -0.058 2.372 - 3TET H56 131 3.760 0.250 2.044 - 3TET H57 132 3.571 0.254 2.199 - 4TET C67 133 3.724 -0.150 2.430 - 4TET O7 134 3.680 -0.250 2.374 - 4TET C68 135 3.637 -0.075 2.518 - 4TET C69 136 3.538 -0.142 2.588 - 4TET C70 137 3.472 -0.080 2.693 - 4TET C71 138 3.508 0.050 2.735 - 4TET C72 139 3.428 0.113 2.841 - 4TET C73 140 3.478 0.173 2.961 - 4TET C74 141 3.385 0.227 3.057 - 4TET C75 142 3.252 0.234 3.029 - 4TET O8 143 3.175 0.288 3.127 - 4TET C76 144 3.055 0.348 3.085 - 4TET C77 145 3.206 0.176 2.908 - 4TET C78 146 3.290 0.119 2.820 - 4TET C79 147 3.630 0.193 2.988 - 4TET C80 148 3.678 0.313 3.037 - 4TET C81 149 3.813 0.334 3.053 - 4TET C82 150 3.908 0.234 3.023 - 4TET C83 151 3.859 0.104 2.981 - 4TET C84 152 3.719 0.083 2.962 - 4TET C85 153 3.959 -0.005 2.957 - 4TET N4 154 3.960 -0.031 2.815 - 4TET C86 155 3.928 -0.127 3.041 - 4TET C87 156 3.613 0.115 2.668 - 4TET C88 157 3.674 0.050 2.559 - 4TET H58 158 3.504 -0.240 2.556 - 4TET H59 159 3.384 -0.127 2.737 - 4TET H60 160 3.424 0.261 3.153 - 4TET H61 161 2.985 0.266 3.068 - 4TET H62 162 3.064 0.406 2.993 - 4TET H63 163 3.020 0.422 3.158 - 4TET H64 164 3.101 0.184 2.880 - 4TET H65 165 3.238 0.078 2.734 - 4TET H66 166 3.610 0.395 3.064 - 4TET H67 167 3.860 0.423 3.093 - 4TET H68 168 4.013 0.257 3.025 - 4TET H69 169 3.672 -0.009 2.927 - 4TET H70 170 4.057 0.033 2.988 - 4TET H71 171 3.872 -0.061 2.772 - 4TET H72 172 3.899 -0.104 3.143 - 4TET H73 173 4.017 -0.190 3.051 - 4TET H74 174 3.846 -0.178 2.990 - 4TET H75 175 3.651 0.216 2.683 - 4TET H76 176 3.751 0.103 2.503 - 5CAP C89 177 3.716 0.893 1.830 - 5CAP O9 178 3.739 0.969 1.950 - 5CAP H77 179 3.796 0.822 1.805 - 5CAP H78 180 3.705 0.964 1.747 - 5CAP H79 181 3.621 0.839 1.845 - 6CAP C90 182 4.288 0.299 2.820 - 6CAP C91 183 4.184 0.246 2.720 - 6CAP C92 184 4.251 0.211 2.587 - 6CAP C93 185 4.082 0.355 2.701 - 6CAP O10 186 4.134 0.130 2.787 - 6CAP C94 187 4.027 0.058 2.732 - 6CAP O11 188 3.991 0.056 2.619 - 6CAP H80 189 4.352 0.378 2.778 - 6CAP H81 190 4.359 0.218 2.837 - 6CAP H82 191 4.241 0.339 2.910 - 6CAP H83 192 4.293 0.110 2.578 - 6CAP H84 193 4.330 0.282 2.559 - 6CAP H85 194 4.175 0.220 2.509 - 6CAP H86 195 3.987 0.309 2.672 - 6CAP H87 196 4.065 0.409 2.795 - 6CAP H88 197 4.111 0.423 2.621 - 4.33022 4.33022 4.33022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122000.0 - 197 - 1TET C1 1 3.395 1.115 2.177 - 1TET O1 2 3.454 1.130 2.070 - 1TET C2 3 3.472 1.145 2.300 - 1TET C3 4 3.408 1.159 2.430 - 1TET C4 5 3.472 1.216 2.534 - 1TET C5 6 3.609 1.236 2.534 - 1TET C6 7 3.679 1.286 2.652 - 1TET C7 8 3.815 1.265 2.684 - 1TET C8 9 3.871 1.325 2.797 - 1TET C9 10 3.800 1.410 2.877 - 1TET O2 11 3.861 1.469 2.976 - 1TET C10 12 3.860 1.616 2.972 - 1TET C11 13 3.668 1.435 2.842 - 1TET C12 14 3.612 1.379 2.729 - 1TET C13 15 3.899 1.157 2.626 - 1TET C14 16 4.020 1.191 2.576 - 1TET C15 17 4.112 1.098 2.522 - 1TET C16 18 4.074 0.967 2.509 - 1TET C17 19 3.945 0.925 2.554 - 1TET C18 20 3.862 1.022 2.615 - 1TET C19 21 3.902 0.783 2.538 - 1TET N1 22 3.777 0.782 2.458 - 1TET C20 23 3.876 0.721 2.670 - 1TET C21 24 3.676 1.209 2.413 - 1TET C22 25 3.610 1.173 2.294 - 1TET H1 26 3.303 1.130 2.439 - 1TET H2 27 3.414 1.221 2.626 - 1TET H3 28 3.976 1.314 2.821 - 1TET H4 29 3.787 1.657 2.901 - 1TET H5 30 3.957 1.657 2.944 - 1TET H6 31 3.836 1.662 3.068 - 1TET H7 32 3.619 1.510 2.903 - 1TET H8 33 3.514 1.411 2.695 - 1TET H9 34 4.045 1.296 2.574 - 1TET H10 35 4.212 1.126 2.490 - 1TET H11 36 4.140 0.896 2.460 - 1TET H12 37 3.763 0.995 2.650 - 1TET H13 38 3.983 0.733 2.484 - 1TET H14 39 3.688 0.790 2.508 - 1TET H15 40 3.965 0.727 2.733 - 1TET H16 41 3.853 0.616 2.650 - 1TET H17 42 3.792 0.768 2.723 - 1TET H18 43 3.784 1.220 2.414 - 1TET H19 44 3.668 1.152 2.205 - 2TET C23 45 3.772 0.741 2.329 - 2TET O3 46 3.873 0.714 2.266 - 2TET C24 47 3.642 0.735 2.257 - 2TET C25 48 3.633 0.656 2.140 - 2TET C26 49 3.520 0.646 2.063 - 2TET C27 50 3.401 0.707 2.107 - 2TET C28 51 3.272 0.709 2.030 - 2TET C29 52 3.141 0.686 2.090 - 2TET C30 53 3.019 0.711 2.018 - 2TET C31 54 3.025 0.747 1.886 - 2TET O4 55 2.905 0.768 1.818 - 2TET C32 56 2.920 0.776 1.681 - 2TET C33 57 3.153 0.765 1.830 - 2TET C34 58 3.277 0.744 1.894 - 2TET C35 59 3.126 0.628 2.228 - 2TET C36 60 3.027 0.672 2.315 - 2TET C37 61 3.010 0.625 2.447 - 2TET C38 62 3.097 0.524 2.493 - 2TET C39 63 3.193 0.464 2.408 - 2TET C40 64 3.210 0.522 2.279 - 2TET C41 65 3.274 0.340 2.454 - 2TET N2 66 3.396 0.319 2.382 - 2TET C42 67 3.186 0.221 2.448 - 2TET C43 68 3.408 0.783 2.226 - 2TET C44 69 3.527 0.804 2.294 - 2TET H20 70 3.720 0.599 2.109 - 2TET H21 71 3.518 0.588 1.970 - 2TET H22 72 2.921 0.688 2.058 - 2TET H23 73 2.985 0.695 1.647 - 2TET H24 74 2.960 0.871 1.646 - 2TET H25 75 2.826 0.747 1.635 - 2TET H26 76 3.158 0.809 1.731 - 2TET H27 77 3.373 0.753 1.843 - 2TET H28 78 2.968 0.755 2.280 - 2TET H29 79 2.926 0.657 2.506 - 2TET H30 80 3.093 0.484 2.595 - 2TET H31 81 3.286 0.479 2.215 - 2TET H32 82 3.300 0.356 2.559 - 2TET H33 83 3.396 0.252 2.304 - 2TET H34 84 3.094 0.232 2.506 - 2TET H35 85 3.238 0.142 2.503 - 2TET H36 86 3.159 0.198 2.344 - 2TET H37 87 3.315 0.822 2.266 - 2TET H38 88 3.522 0.864 2.384 - 3TET C45 89 3.515 0.387 2.402 - 3TET O5 90 3.518 0.464 2.495 - 3TET C46 91 3.633 0.359 2.315 - 3TET C47 92 3.761 0.389 2.357 - 3TET C48 93 3.871 0.363 2.269 - 3TET C49 94 3.847 0.304 2.145 - 3TET C50 95 3.958 0.277 2.057 - 3TET C51 96 3.978 0.152 2.001 - 3TET C52 97 4.088 0.141 1.916 - 3TET C53 98 4.176 0.238 1.882 - 3TET O6 99 4.273 0.203 1.792 - 3TET C54 100 4.365 0.302 1.747 - 3TET C55 101 4.151 0.361 1.941 - 3TET C56 102 4.046 0.383 2.028 - 3TET C57 103 3.897 0.030 2.021 - 3TET C58 104 3.856 -0.052 1.913 - 3TET C59 105 3.780 -0.171 1.939 - 3TET C60 106 3.738 -0.203 2.067 - 3TET C61 107 3.777 -0.131 2.174 - 3TET C62 108 3.862 -0.017 2.149 - 3TET C63 109 3.719 -0.166 2.315 - 3TET N3 110 3.732 -0.056 2.408 - 3TET C64 111 3.777 -0.285 2.385 - 3TET C65 112 3.712 0.275 2.105 - 3TET C66 113 3.609 0.302 2.191 - 3TET H39 114 3.773 0.438 2.453 - 3TET H40 115 3.970 0.390 2.306 - 3TET H41 116 4.112 0.044 1.873 - 3TET H42 117 4.296 0.363 1.688 - 3TET H43 118 4.443 0.259 1.683 - 3TET H44 119 4.404 0.369 1.825 - 3TET H45 120 4.220 0.443 1.920 - 3TET H46 121 4.027 0.481 2.070 - 3TET H47 122 3.879 -0.021 1.811 - 3TET H48 123 3.753 -0.239 1.859 - 3TET H49 124 3.667 -0.284 2.084 - 3TET H50 125 3.895 0.046 2.230 - 3TET H51 126 3.614 -0.192 2.297 - 3TET H52 127 3.803 -0.067 2.481 - 3TET H53 128 3.885 -0.266 2.384 - 3TET H54 129 3.758 -0.374 2.324 - 3TET H55 130 3.752 -0.296 2.492 - 3TET H56 131 3.703 0.229 2.008 - 3TET H57 132 3.510 0.275 2.157 - 4TET C67 133 3.629 0.027 2.439 - 4TET O7 134 3.520 0.010 2.382 - 4TET C68 135 3.654 0.117 2.548 - 4TET C69 136 3.551 0.158 2.627 - 4TET C70 137 3.564 0.257 2.727 - 4TET C71 138 3.692 0.308 2.752 - 4TET C72 139 3.701 0.422 2.853 - 4TET C73 140 3.807 0.437 2.947 - 4TET C74 141 3.795 0.544 3.043 - 4TET C75 142 3.678 0.616 3.069 - 4TET O8 143 3.667 0.719 3.164 - 4TET C76 144 3.765 0.738 3.266 - 4TET C77 145 3.577 0.605 2.968 - 4TET C78 146 3.593 0.514 2.864 - 4TET C79 147 3.925 0.344 2.956 - 4TET C80 148 4.056 0.396 2.969 - 4TET C81 149 4.170 0.320 2.980 - 4TET C82 150 4.155 0.181 2.974 - 4TET C83 151 4.029 0.120 2.964 - 4TET C84 152 3.911 0.205 2.963 - 4TET C85 153 4.016 -0.032 2.963 - 4TET N4 154 3.939 -0.079 2.852 - 4TET C86 155 3.957 -0.080 3.093 - 4TET C87 156 3.802 0.262 2.675 - 4TET C88 157 3.779 0.176 2.563 - 4TET H58 158 3.454 0.111 2.613 - 4TET H59 159 3.487 0.286 2.798 - 4TET H60 160 3.880 0.561 3.108 - 4TET H61 161 3.762 0.652 3.333 - 4TET H62 162 3.745 0.829 3.323 - 4TET H63 163 3.862 0.747 3.216 - 4TET H64 164 3.496 0.676 2.970 - 4TET H65 165 3.512 0.507 2.792 - 4TET H66 166 4.070 0.504 2.968 - 4TET H67 167 4.262 0.376 2.993 - 4TET H68 168 4.238 0.111 2.970 - 4TET H69 169 3.813 0.159 2.961 - 4TET H70 170 4.115 -0.078 2.957 - 4TET H71 171 3.837 -0.072 2.852 - 4TET H72 172 3.848 -0.073 3.090 - 4TET H73 173 3.998 -0.019 3.173 - 4TET H74 174 3.986 -0.183 3.112 - 4TET H75 175 3.897 0.313 2.689 - 4TET H76 176 3.864 0.160 2.496 - 5CAP C89 177 3.186 1.058 2.067 - 5CAP O9 178 3.263 1.086 2.192 - 5CAP H77 179 3.094 1.001 2.087 - 5CAP H78 180 3.241 1.004 1.990 - 5CAP H79 181 3.158 1.153 2.022 - 6CAP C90 182 4.162 0.113 2.591 - 6CAP C91 183 4.197 -0.034 2.601 - 6CAP C92 184 4.339 -0.044 2.658 - 6CAP C93 185 4.180 -0.113 2.472 - 6CAP O10 186 4.129 -0.095 2.718 - 6CAP C94 187 3.994 -0.078 2.728 - 6CAP O11 188 3.916 -0.080 2.634 - 6CAP H80 189 4.241 0.165 2.536 - 6CAP H81 190 4.159 0.155 2.692 - 6CAP H82 191 4.065 0.122 2.543 - 6CAP H83 192 4.400 0.014 2.588 - 6CAP H84 193 4.372 -0.148 2.667 - 6CAP H85 194 4.348 0.003 2.755 - 6CAP H86 195 4.251 -0.078 2.397 - 6CAP H87 196 4.205 -0.218 2.485 - 6CAP H88 197 4.078 -0.109 2.435 - 4.34400 4.34400 4.34400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128000.0 - 197 - 1TET C1 1 3.723 1.673 2.670 - 1TET O1 2 3.822 1.731 2.710 - 1TET C2 3 3.736 1.530 2.672 - 1TET C3 4 3.683 1.451 2.568 - 1TET C4 5 3.703 1.314 2.568 - 1TET C5 6 3.766 1.246 2.676 - 1TET C6 7 3.787 1.103 2.678 - 1TET C7 8 3.834 1.022 2.569 - 1TET C8 9 3.850 0.883 2.591 - 1TET C9 10 3.825 0.817 2.709 - 1TET O2 11 3.831 0.681 2.720 - 1TET C10 12 3.820 0.609 2.840 - 1TET C11 13 3.782 0.901 2.813 - 1TET C12 14 3.766 1.038 2.801 - 1TET C13 15 3.867 1.069 2.434 - 1TET C14 16 3.940 1.187 2.421 - 1TET C15 17 3.985 1.224 2.293 - 1TET C16 18 3.949 1.149 2.183 - 1TET C17 19 3.893 1.023 2.194 - 1TET C18 20 3.847 0.983 2.322 - 1TET C19 21 3.871 0.946 2.070 - 1TET N1 22 3.734 0.889 2.068 - 1TET C20 23 3.976 0.834 2.066 - 1TET C21 24 3.813 1.330 2.780 - 1TET C22 25 3.798 1.472 2.777 - 1TET H1 26 3.632 1.493 2.483 - 1TET H2 27 3.673 1.256 2.481 - 1TET H3 28 3.865 0.817 2.508 - 1TET H4 29 3.848 0.678 2.920 - 1TET H5 30 3.885 0.520 2.836 - 1TET H6 31 3.718 0.574 2.859 - 1TET H7 32 3.765 0.860 2.912 - 1TET H8 33 3.730 1.092 2.888 - 1TET H9 34 3.972 1.241 2.508 - 1TET H10 35 4.054 1.308 2.285 - 1TET H11 36 3.972 1.185 2.083 - 1TET H12 37 3.800 0.886 2.328 - 1TET H13 38 3.882 1.008 1.981 - 1TET H14 39 3.704 0.812 2.128 - 1TET H15 40 3.968 0.770 2.154 - 1TET H16 41 4.078 0.872 2.055 - 1TET H17 42 3.952 0.777 1.974 - 1TET H18 43 3.859 1.283 2.867 - 1TET H19 44 3.844 1.530 2.859 - 2TET C23 45 3.633 0.948 2.001 - 2TET O3 46 3.655 1.054 1.959 - 2TET C24 47 3.492 0.900 2.015 - 2TET C25 48 3.467 0.763 2.015 - 2TET C26 49 3.334 0.721 2.044 - 2TET C27 50 3.229 0.805 2.071 - 2TET C28 51 3.101 0.750 2.109 - 2TET C29 52 3.080 0.640 2.197 - 2TET C30 53 2.952 0.595 2.226 - 2TET C31 54 2.839 0.657 2.175 - 2TET O4 55 2.718 0.614 2.230 - 2TET C32 56 2.633 0.720 2.289 - 2TET C33 57 2.856 0.764 2.088 - 2TET C34 58 2.986 0.811 2.051 - 2TET C35 59 3.190 0.573 2.271 - 2TET C36 60 3.192 0.432 2.274 - 2TET C37 61 3.286 0.358 2.343 - 2TET C38 62 3.383 0.433 2.409 - 2TET C39 63 3.384 0.571 2.410 - 2TET C40 64 3.288 0.640 2.340 - 2TET C41 65 3.497 0.650 2.483 - 2TET N2 66 3.630 0.590 2.462 - 2TET C42 67 3.470 0.651 2.633 - 2TET C43 68 3.254 0.942 2.062 - 2TET C44 69 3.387 0.992 2.035 - 2TET H20 70 3.547 0.689 2.009 - 2TET H21 71 3.311 0.615 2.044 - 2TET H22 72 2.928 0.511 2.290 - 2TET H23 73 2.550 0.681 2.348 - 2TET H24 74 2.593 0.781 2.206 - 2TET H25 75 2.690 0.787 2.353 - 2TET H26 76 2.769 0.812 2.047 - 2TET H27 77 2.999 0.898 1.990 - 2TET H28 78 3.119 0.367 2.224 - 2TET H29 79 3.282 0.250 2.344 - 2TET H30 80 3.460 0.383 2.468 - 2TET H31 81 3.284 0.749 2.340 - 2TET H32 82 3.492 0.754 2.450 - 2TET H33 83 3.652 0.502 2.509 - 2TET H34 84 3.509 0.560 2.679 - 2TET H35 85 3.361 0.652 2.642 - 2TET H36 86 3.517 0.732 2.689 - 2TET H37 87 3.177 1.014 2.085 - 2TET H38 88 3.390 1.100 2.026 - 3TET C45 89 3.694 0.599 2.343 - 3TET O5 90 3.653 0.675 2.258 - 3TET C46 91 3.815 0.517 2.314 - 3TET C47 92 3.909 0.486 2.410 - 3TET C48 93 4.027 0.411 2.372 - 3TET C49 94 4.037 0.362 2.243 - 3TET C50 95 4.149 0.283 2.193 - 3TET C51 96 4.142 0.174 2.101 - 3TET C52 97 4.260 0.117 2.051 - 3TET C53 98 4.386 0.152 2.096 - 3TET O6 99 4.504 0.104 2.047 - 3TET C54 100 4.502 0.094 1.901 - 3TET C55 101 4.394 0.252 2.197 - 3TET C56 102 4.281 0.317 2.240 - 3TET C57 103 4.017 0.111 2.054 - 3TET C58 104 3.996 0.099 1.917 - 3TET C59 105 3.883 0.025 1.870 - 3TET C60 106 3.795 -0.037 1.954 - 3TET C61 107 3.815 -0.025 2.097 - 3TET C62 108 3.930 0.044 2.142 - 3TET C63 109 3.720 -0.089 2.190 - 3TET N3 110 3.702 -0.000 2.303 - 3TET C64 111 3.769 -0.222 2.234 - 3TET C65 112 3.943 0.400 2.144 - 3TET C66 113 3.831 0.474 2.183 - 3TET H39 114 3.896 0.510 2.514 - 3TET H40 115 4.105 0.384 2.442 - 3TET H41 116 4.250 0.032 1.985 - 3TET H42 117 4.399 0.102 1.865 - 3TET H43 118 4.541 0.000 1.861 - 3TET H44 119 4.556 0.180 1.860 - 3TET H45 120 4.492 0.269 2.238 - 3TET H46 121 4.290 0.392 2.318 - 3TET H47 122 4.067 0.148 1.853 - 3TET H48 123 3.864 0.018 1.763 - 3TET H49 124 3.722 -0.110 1.921 - 3TET H50 125 3.949 0.045 2.249 - 3TET H51 126 3.622 -0.104 2.143 - 3TET H52 127 3.771 -0.007 2.378 - 3TET H53 128 3.780 -0.287 2.146 - 3TET H54 129 3.703 -0.281 2.298 - 3TET H55 130 3.865 -0.219 2.286 - 3TET H56 131 3.952 0.363 2.043 - 3TET H57 132 3.753 0.495 2.111 - 4TET C67 133 3.587 0.065 2.339 - 4TET O7 134 3.491 0.061 2.265 - 4TET C68 135 3.569 0.121 2.474 - 4TET C69 136 3.451 0.092 2.550 - 4TET C70 137 3.431 0.145 2.672 - 4TET C71 138 3.529 0.229 2.725 - 4TET C72 139 3.500 0.294 2.857 - 4TET C73 140 3.587 0.284 2.970 - 4TET C74 141 3.540 0.343 3.085 - 4TET C75 142 3.425 0.420 3.087 - 4TET O8 143 3.401 0.484 3.209 - 4TET C76 144 3.262 0.478 3.252 - 4TET C77 145 3.347 0.429 2.972 - 4TET C78 146 3.390 0.373 2.855 - 4TET C79 147 3.713 0.209 2.968 - 4TET C80 148 3.831 0.265 3.019 - 4TET C81 149 3.958 0.197 3.007 - 4TET C82 150 3.963 0.064 2.958 - 4TET C83 151 3.846 0.004 2.908 - 4TET C84 152 3.724 0.082 2.909 - 4TET C85 153 3.861 -0.121 2.841 - 4TET N4 154 3.836 -0.097 2.700 - 4TET C86 155 3.759 -0.228 2.883 - 4TET C87 156 3.646 0.253 2.652 - 4TET C88 157 3.666 0.200 2.530 - 4TET H58 158 3.366 0.036 2.511 - 4TET H59 159 3.341 0.129 2.732 - 4TET H60 160 3.609 0.341 3.170 - 4TET H61 161 3.201 0.535 3.182 - 4TET H62 162 3.240 0.533 3.345 - 4TET H63 163 3.223 0.377 3.263 - 4TET H64 164 3.253 0.484 2.963 - 4TET H65 165 3.329 0.382 2.766 - 4TET H66 166 3.831 0.363 3.063 - 4TET H67 167 4.050 0.244 3.040 - 4TET H68 168 4.058 0.014 2.944 - 4TET H69 169 3.634 0.036 2.871 - 4TET H70 170 3.958 -0.168 2.859 - 4TET H71 171 3.744 -0.081 2.661 - 4TET H72 172 3.775 -0.325 2.836 - 4TET H73 173 3.659 -0.193 2.854 - 4TET H74 174 3.762 -0.247 2.991 - 4TET H75 175 3.716 0.327 2.690 - 4TET H76 176 3.758 0.215 2.475 - 5CAP C89 177 3.639 1.869 2.581 - 5CAP O9 178 3.623 1.729 2.608 - 5CAP H77 179 3.636 1.922 2.677 - 5CAP H78 180 3.558 1.898 2.513 - 5CAP H79 181 3.734 1.892 2.534 - 6CAP C90 182 4.190 -0.124 2.445 - 6CAP C91 183 4.175 -0.032 2.573 - 6CAP C92 184 4.172 0.119 2.527 - 6CAP C93 185 4.297 -0.056 2.652 - 6CAP O10 186 4.066 -0.066 2.655 - 6CAP C94 187 3.937 -0.070 2.609 - 6CAP O11 188 3.895 -0.037 2.503 - 6CAP H80 189 4.179 -0.230 2.467 - 6CAP H81 190 4.288 -0.111 2.398 - 6CAP H82 191 4.113 -0.084 2.377 - 6CAP H83 192 4.105 0.136 2.442 - 6CAP H84 193 4.274 0.149 2.500 - 6CAP H85 194 4.136 0.173 2.615 - 6CAP H86 195 4.389 -0.031 2.597 - 6CAP H87 196 4.299 0.014 2.736 - 6CAP H88 197 4.309 -0.160 2.684 - 4.33377 4.33377 4.33377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130000.0 - 197 - 1TET C1 1 3.388 1.345 2.568 - 1TET O1 2 3.379 1.418 2.666 - 1TET C2 3 3.489 1.238 2.584 - 1TET C3 4 3.509 1.148 2.481 - 1TET C4 5 3.597 1.038 2.497 - 1TET C5 6 3.683 1.027 2.608 - 1TET C6 7 3.789 0.926 2.620 - 1TET C7 8 3.880 0.901 2.517 - 1TET C8 9 3.974 0.794 2.529 - 1TET C9 10 3.981 0.712 2.644 - 1TET O2 11 4.069 0.608 2.637 - 1TET C10 12 4.080 0.528 2.757 - 1TET C11 13 3.900 0.744 2.748 - 1TET C12 14 3.803 0.840 2.739 - 1TET C13 15 3.884 0.977 2.393 - 1TET C14 16 3.895 1.117 2.401 - 1TET C15 17 3.892 1.196 2.285 - 1TET C16 18 3.866 1.133 2.162 - 1TET C17 19 3.857 0.996 2.152 - 1TET C18 20 3.869 0.917 2.270 - 1TET C19 21 3.826 0.941 2.007 - 1TET N1 22 3.687 0.906 2.021 - 1TET C20 23 3.908 0.810 1.976 - 1TET C21 24 3.672 1.129 2.709 - 1TET C22 25 3.578 1.228 2.696 - 1TET H1 26 3.447 1.148 2.392 - 1TET H2 27 3.609 0.964 2.419 - 1TET H3 28 4.037 0.769 2.444 - 1TET H4 29 3.983 0.490 2.791 - 1TET H5 30 4.118 0.595 2.837 - 1TET H6 31 4.153 0.447 2.750 - 1TET H7 32 3.887 0.695 2.843 - 1TET H8 33 3.749 0.867 2.830 - 1TET H9 34 3.908 1.167 2.497 - 1TET H10 35 3.895 1.304 2.284 - 1TET H11 36 3.861 1.205 2.080 - 1TET H12 37 3.852 0.810 2.266 - 1TET H13 38 3.849 1.021 1.935 - 1TET H14 39 3.661 0.821 2.072 - 1TET H15 40 3.890 0.773 1.874 - 1TET H16 41 3.883 0.726 2.042 - 1TET H17 42 4.014 0.835 1.990 - 1TET H18 43 3.746 1.128 2.789 - 1TET H19 44 3.567 1.304 2.772 - 2TET C23 45 3.587 0.998 2.001 - 2TET O3 46 3.608 1.113 1.954 - 2TET C24 47 3.450 0.954 2.049 - 2TET C25 48 3.405 0.819 2.024 - 2TET C26 49 3.271 0.783 2.060 - 2TET C27 50 3.193 0.873 2.131 - 2TET C28 51 3.063 0.835 2.184 - 2TET C29 52 3.035 0.725 2.264 - 2TET C30 53 2.901 0.697 2.288 - 2TET C31 54 2.797 0.777 2.239 - 2TET O4 55 2.670 0.738 2.277 - 2TET C32 56 2.563 0.832 2.257 - 2TET C33 57 2.822 0.881 2.158 - 2TET C34 58 2.958 0.913 2.133 - 2TET C35 59 3.148 0.627 2.318 - 2TET C36 60 3.130 0.490 2.302 - 2TET C37 61 3.232 0.405 2.351 - 2TET C38 62 3.353 0.459 2.408 - 2TET C39 63 3.370 0.595 2.421 - 2TET C40 64 3.265 0.677 2.380 - 2TET C41 65 3.490 0.653 2.478 - 2TET N2 66 3.609 0.588 2.425 - 2TET C42 67 3.474 0.636 2.629 - 2TET C43 68 3.246 0.991 2.163 - 2TET C44 69 3.366 1.041 2.119 - 2TET H20 70 3.472 0.754 1.968 - 2TET H21 71 3.236 0.683 2.034 - 2TET H22 72 2.875 0.611 2.348 - 2TET H23 73 2.541 0.855 2.153 - 2TET H24 74 2.594 0.926 2.303 - 2TET H25 75 2.472 0.798 2.307 - 2TET H26 76 2.739 0.933 2.112 - 2TET H27 77 2.983 0.993 2.064 - 2TET H28 78 3.052 0.442 2.245 - 2TET H29 79 3.216 0.301 2.330 - 2TET H30 80 3.425 0.388 2.444 - 2TET H31 81 3.273 0.785 2.384 - 2TET H32 82 3.494 0.759 2.455 - 2TET H33 83 3.659 0.517 2.479 - 2TET H34 84 3.563 0.664 2.686 - 2TET H35 85 3.441 0.535 2.657 - 2TET H36 86 3.401 0.709 2.666 - 2TET H37 87 3.187 1.061 2.222 - 2TET H38 88 3.393 1.142 2.149 - 3TET C45 89 3.670 0.611 2.303 - 3TET O5 90 3.624 0.690 2.223 - 3TET C46 91 3.797 0.539 2.275 - 3TET C47 92 3.881 0.506 2.382 - 3TET C48 93 3.995 0.423 2.361 - 3TET C49 94 4.025 0.378 2.232 - 3TET C50 95 4.148 0.306 2.199 - 3TET C51 96 4.154 0.189 2.123 - 3TET C52 97 4.281 0.136 2.094 - 3TET C53 98 4.402 0.203 2.134 - 3TET O6 99 4.531 0.160 2.117 - 3TET C54 100 4.554 0.038 2.183 - 3TET C55 101 4.392 0.322 2.208 - 3TET C56 102 4.268 0.371 2.234 - 3TET C57 103 4.034 0.122 2.071 - 3TET C58 104 4.026 0.075 1.942 - 3TET C59 105 3.909 0.001 1.900 - 3TET C60 106 3.809 -0.036 1.989 - 3TET C61 107 3.820 0.008 2.121 - 3TET C62 108 3.928 0.090 2.155 - 3TET C63 109 3.711 -0.035 2.218 - 3TET N3 110 3.703 0.044 2.341 - 3TET C64 111 3.747 -0.170 2.270 - 3TET C65 112 3.942 0.423 2.126 - 3TET C66 113 3.831 0.499 2.146 - 3TET H39 114 3.856 0.543 2.481 - 3TET H40 115 4.067 0.402 2.439 - 3TET H41 116 4.294 0.043 2.040 - 3TET H42 117 4.491 -0.042 2.140 - 3TET H43 118 4.530 0.041 2.289 - 3TET H44 119 4.660 0.015 2.172 - 3TET H45 120 4.484 0.372 2.232 - 3TET H46 121 4.273 0.467 2.285 - 3TET H47 122 4.102 0.091 1.866 - 3TET H48 123 3.911 -0.036 1.799 - 3TET H49 124 3.726 -0.097 1.956 - 3TET H50 125 3.923 0.130 2.255 - 3TET H51 126 3.616 -0.037 2.166 - 3TET H52 127 3.784 0.045 2.402 - 3TET H53 128 3.846 -0.169 2.316 - 3TET H54 129 3.756 -0.237 2.185 - 3TET H55 130 3.671 -0.203 2.343 - 3TET H56 131 3.976 0.400 2.025 - 3TET H57 132 3.778 0.536 2.058 - 4TET C67 133 3.591 0.104 2.389 - 4TET O7 134 3.488 0.075 2.333 - 4TET C68 135 3.590 0.174 2.520 - 4TET C69 136 3.473 0.181 2.600 - 4TET C70 137 3.473 0.248 2.720 - 4TET C71 138 3.590 0.315 2.769 - 4TET C72 139 3.595 0.371 2.907 - 4TET C73 140 3.695 0.346 3.003 - 4TET C74 141 3.688 0.419 3.123 - 4TET C75 142 3.579 0.506 3.152 - 4TET O8 143 3.573 0.558 3.274 - 4TET C76 144 3.481 0.664 3.291 - 4TET C77 145 3.482 0.527 3.055 - 4TET C78 146 3.486 0.454 2.938 - 4TET C79 147 3.813 0.266 2.979 - 4TET C80 148 3.941 0.323 2.998 - 4TET C81 149 4.058 0.253 2.967 - 4TET C82 150 4.048 0.126 2.926 - 4TET C83 151 3.925 0.063 2.899 - 4TET C84 152 3.805 0.133 2.925 - 4TET C85 153 3.923 -0.074 2.833 - 4TET N4 154 3.889 -0.067 2.693 - 4TET C86 155 3.827 -0.172 2.908 - 4TET C87 156 3.702 0.320 2.680 - 4TET C88 157 3.700 0.251 2.560 - 4TET H58 158 3.383 0.128 2.568 - 4TET H59 159 3.387 0.239 2.785 - 4TET H60 160 3.762 0.408 3.201 - 4TET H61 161 3.498 0.702 3.392 - 4TET H62 162 3.377 0.630 3.294 - 4TET H63 163 3.494 0.747 3.220 - 4TET H64 164 3.398 0.593 3.070 - 4TET H65 165 3.413 0.475 2.861 - 4TET H66 166 3.948 0.418 3.050 - 4TET H67 167 4.152 0.302 2.988 - 4TET H68 168 4.139 0.069 2.908 - 4TET H69 169 3.711 0.083 2.906 - 4TET H70 170 4.025 -0.116 2.843 - 4TET H71 171 3.791 -0.044 2.671 - 4TET H72 172 3.823 -0.272 2.864 - 4TET H73 173 3.725 -0.133 2.904 - 4TET H74 174 3.856 -0.170 3.013 - 4TET H75 175 3.791 0.376 2.704 - 4TET H76 176 3.792 0.247 2.502 - 5CAP C89 177 3.254 1.486 2.439 - 5CAP O9 178 3.327 1.365 2.447 - 5CAP H77 179 3.164 1.488 2.499 - 5CAP H78 180 3.232 1.500 2.332 - 5CAP H79 181 3.317 1.570 2.469 - 6CAP C90 182 4.192 -0.088 2.392 - 6CAP C91 183 4.210 -0.008 2.525 - 6CAP C92 184 4.201 0.144 2.517 - 6CAP C93 185 4.342 -0.042 2.593 - 6CAP O10 186 4.110 -0.054 2.625 - 6CAP C94 187 3.978 -0.030 2.598 - 6CAP O11 188 3.933 0.018 2.492 - 6CAP H80 189 4.112 -0.045 2.332 - 6CAP H81 190 4.165 -0.192 2.414 - 6CAP H82 191 4.283 -0.074 2.334 - 6CAP H83 192 4.171 0.177 2.617 - 6CAP H84 193 4.125 0.177 2.447 - 6CAP H85 194 4.296 0.192 2.490 - 6CAP H86 195 4.357 0.009 2.689 - 6CAP H87 196 4.350 -0.150 2.610 - 6CAP H88 197 4.423 -0.014 2.523 - 4.34972 4.34972 4.34972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132000.0 - 197 - 1TET C1 1 3.336 1.176 2.252 - 1TET O1 2 3.258 1.091 2.279 - 1TET C2 3 3.440 1.224 2.348 - 1TET C3 4 3.536 1.325 2.311 - 1TET C4 5 3.632 1.372 2.399 - 1TET C5 6 3.636 1.317 2.526 - 1TET C6 7 3.728 1.371 2.625 - 1TET C7 8 3.827 1.293 2.696 - 1TET C8 9 3.924 1.353 2.778 - 1TET C9 10 3.925 1.493 2.793 - 1TET O2 11 4.011 1.538 2.886 - 1TET C10 12 4.054 1.668 2.872 - 1TET C11 13 3.834 1.570 2.717 - 1TET C12 14 3.742 1.511 2.627 - 1TET C13 15 3.831 1.146 2.688 - 1TET C14 16 3.796 1.070 2.798 - 1TET C15 17 3.782 0.929 2.789 - 1TET C16 18 3.797 0.873 2.667 - 1TET C17 19 3.839 0.948 2.550 - 1TET C18 20 3.855 1.090 2.567 - 1TET C19 21 3.869 0.883 2.411 - 1TET N1 22 3.747 0.826 2.359 - 1TET C20 23 3.984 0.780 2.428 - 1TET C21 24 3.543 1.221 2.568 - 1TET C22 25 3.447 1.173 2.479 - 1TET H1 26 3.540 1.363 2.209 - 1TET H2 27 3.707 1.444 2.369 - 1TET H3 28 3.992 1.291 2.834 - 1TET H4 29 4.108 1.686 2.779 - 1TET H5 30 4.129 1.692 2.948 - 1TET H6 31 3.975 1.743 2.885 - 1TET H7 32 3.839 1.679 2.715 - 1TET H8 33 3.672 1.575 2.575 - 1TET H9 34 3.770 1.120 2.891 - 1TET H10 35 3.757 0.877 2.880 - 1TET H11 36 3.792 0.765 2.662 - 1TET H12 37 3.877 1.150 2.479 - 1TET H13 38 3.897 0.961 2.339 - 1TET H14 39 3.675 0.809 2.429 - 1TET H15 40 3.964 0.691 2.490 - 1TET H16 41 4.070 0.826 2.476 - 1TET H17 42 4.012 0.744 2.328 - 1TET H18 43 3.562 1.184 2.667 - 1TET H19 44 3.379 1.101 2.522 - 2TET C23 45 3.735 0.767 2.228 - 2TET O3 46 3.824 0.777 2.151 - 2TET C24 47 3.599 0.728 2.179 - 2TET C25 48 3.479 0.766 2.246 - 2TET C26 49 3.355 0.733 2.190 - 2TET C27 50 3.343 0.665 2.069 - 2TET C28 51 3.210 0.639 2.005 - 2TET C29 52 3.095 0.601 2.081 - 2TET C30 53 2.974 0.564 2.021 - 2TET C31 54 2.958 0.568 1.879 - 2TET O4 55 2.833 0.554 1.821 - 2TET C32 56 2.823 0.506 1.684 - 2TET C33 57 3.072 0.609 1.805 - 2TET C34 58 3.190 0.641 1.871 - 2TET C35 59 3.093 0.587 2.225 - 2TET C36 60 2.994 0.658 2.299 - 2TET C37 61 2.997 0.650 2.441 - 2TET C38 62 3.084 0.567 2.504 - 2TET C39 63 3.180 0.493 2.433 - 2TET C40 64 3.187 0.502 2.296 - 2TET C41 65 3.273 0.402 2.511 - 2TET N2 66 3.398 0.387 2.446 - 2TET C42 67 3.212 0.265 2.530 - 2TET C43 68 3.462 0.625 2.010 - 2TET C44 69 3.586 0.651 2.066 - 2TET H20 70 3.485 0.825 2.338 - 2TET H21 71 3.269 0.774 2.241 - 2TET H22 72 2.888 0.535 2.082 - 2TET H23 73 2.896 0.428 1.664 - 2TET H24 74 2.831 0.588 1.613 - 2TET H25 75 2.722 0.472 1.660 - 2TET H26 76 3.077 0.616 1.697 - 2TET H27 77 3.272 0.659 1.801 - 2TET H28 78 2.916 0.715 2.250 - 2TET H29 79 2.931 0.713 2.499 - 2TET H30 80 3.088 0.562 2.613 - 2TET H31 81 3.264 0.444 2.246 - 2TET H32 82 3.290 0.454 2.606 - 2TET H33 83 3.415 0.301 2.394 - 2TET H34 84 3.278 0.202 2.590 - 2TET H35 85 3.205 0.207 2.436 - 2TET H36 86 3.115 0.270 2.578 - 2TET H37 87 3.466 0.563 1.922 - 2TET H38 88 3.673 0.615 2.014 - 3TET C45 89 3.506 0.474 2.457 - 3TET O5 90 3.496 0.575 2.525 - 3TET C46 91 3.618 0.463 2.364 - 3TET C47 92 3.751 0.485 2.403 - 3TET C48 93 3.866 0.467 2.323 - 3TET C49 94 3.851 0.409 2.197 - 3TET C50 95 3.969 0.395 2.103 - 3TET C51 96 3.989 0.280 2.020 - 3TET C52 97 4.091 0.283 1.927 - 3TET C53 98 4.183 0.387 1.921 - 3TET O6 99 4.278 0.396 1.823 - 3TET C54 100 4.341 0.271 1.782 - 3TET C55 101 4.166 0.500 2.005 - 3TET C56 102 4.058 0.504 2.095 - 3TET C57 103 3.901 0.160 2.030 - 3TET C58 104 3.841 0.111 1.909 - 3TET C59 105 3.751 0.001 1.912 - 3TET C60 106 3.740 -0.070 2.031 - 3TET C61 107 3.810 -0.031 2.150 - 3TET C62 108 3.887 0.088 2.149 - 3TET C63 109 3.796 -0.118 2.276 - 3TET N3 110 3.787 -0.037 2.394 - 3TET C64 111 3.913 -0.213 2.284 - 3TET C65 112 3.722 0.371 2.157 - 3TET C66 113 3.604 0.397 2.241 - 3TET H39 114 3.762 0.514 2.508 - 3TET H40 115 3.963 0.494 2.364 - 3TET H41 116 4.102 0.201 1.856 - 3TET H42 117 4.276 0.218 1.713 - 3TET H43 118 4.362 0.207 1.869 - 3TET H44 119 4.440 0.294 1.742 - 3TET H45 120 4.232 0.586 2.003 - 3TET H46 121 4.037 0.591 2.156 - 3TET H47 122 3.868 0.150 1.812 - 3TET H48 123 3.697 -0.029 1.823 - 3TET H49 124 3.681 -0.161 2.024 - 3TET H50 125 3.930 0.114 2.246 - 3TET H51 126 3.705 -0.177 2.271 - 3TET H52 127 3.858 -0.054 2.465 - 3TET H53 128 3.915 -0.283 2.200 - 3TET H54 129 3.916 -0.268 2.378 - 3TET H55 130 4.005 -0.155 2.278 - 3TET H56 131 3.711 0.320 2.062 - 3TET H57 132 3.502 0.382 2.207 - 4TET C67 133 3.679 0.040 2.438 - 4TET O7 134 3.569 0.030 2.379 - 4TET C68 135 3.696 0.132 2.551 - 4TET C69 136 3.585 0.172 2.629 - 4TET C70 137 3.595 0.266 2.724 - 4TET C71 138 3.716 0.330 2.749 - 4TET C72 139 3.726 0.433 2.863 - 4TET C73 140 3.828 0.432 2.963 - 4TET C74 141 3.830 0.539 3.058 - 4TET C75 142 3.728 0.631 3.061 - 4TET O8 143 3.728 0.735 3.153 - 4TET C76 144 3.830 0.740 3.258 - 4TET C77 145 3.633 0.636 2.967 - 4TET C78 146 3.632 0.542 2.864 - 4TET C79 147 3.932 0.320 2.975 - 4TET C80 148 4.067 0.355 2.998 - 4TET C81 149 4.168 0.255 3.001 - 4TET C82 150 4.133 0.117 2.984 - 4TET C83 151 3.995 0.083 2.972 - 4TET C84 152 3.898 0.182 2.967 - 4TET C85 153 3.962 -0.060 2.964 - 4TET N4 154 3.930 -0.089 2.828 - 4TET C86 155 3.844 -0.098 3.041 - 4TET C87 156 3.827 0.298 2.674 - 4TET C88 157 3.819 0.204 2.571 - 4TET H58 158 3.494 0.113 2.626 - 4TET H59 159 3.511 0.299 2.784 - 4TET H60 160 3.905 0.532 3.137 - 4TET H61 161 3.923 0.781 3.215 - 4TET H62 162 3.847 0.640 3.299 - 4TET H63 163 3.801 0.812 3.335 - 4TET H64 164 3.569 0.723 2.967 - 4TET H65 165 3.556 0.551 2.787 - 4TET H66 166 4.086 0.461 2.997 - 4TET H67 167 4.272 0.286 3.009 - 4TET H68 168 4.213 0.044 2.980 - 4TET H69 169 3.795 0.154 2.952 - 4TET H70 170 4.045 -0.125 2.994 - 4TET H71 171 3.861 -0.030 2.783 - 4TET H72 172 3.849 -0.074 3.147 - 4TET H73 173 3.835 -0.207 3.050 - 4TET H74 174 3.751 -0.055 3.002 - 4TET H75 175 3.914 0.363 2.684 - 4TET H76 176 3.904 0.193 2.505 - 5CAP C89 177 3.256 1.189 2.023 - 5CAP O9 178 3.346 1.241 2.127 - 5CAP H77 179 3.258 1.081 2.034 - 5CAP H78 180 3.291 1.222 1.924 - 5CAP H79 181 3.156 1.230 2.038 - 6CAP C90 182 4.321 -0.332 2.753 - 6CAP C91 183 4.195 -0.286 2.670 - 6CAP C92 184 4.136 -0.414 2.600 - 6CAP C93 185 4.249 -0.191 2.558 - 6CAP O10 186 4.107 -0.228 2.765 - 6CAP C94 187 3.997 -0.165 2.735 - 6CAP O11 188 3.938 -0.165 2.626 - 6CAP H80 189 4.362 -0.240 2.797 - 6CAP H81 190 4.384 -0.388 2.683 - 6CAP H82 191 4.295 -0.397 2.837 - 6CAP H83 192 4.037 -0.398 2.556 - 6CAP H84 193 4.132 -0.494 2.675 - 6CAP H85 194 4.197 -0.457 2.520 - 6CAP H86 195 4.297 -0.248 2.478 - 6CAP H87 196 4.171 -0.131 2.508 - 6CAP H88 197 4.322 -0.118 2.592 - 4.35158 4.35158 4.35158 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136000.0 - 197 - 1TET C1 1 4.337 1.012 2.623 - 1TET O1 2 4.353 0.945 2.726 - 1TET C2 3 4.224 1.108 2.612 - 1TET C3 4 4.215 1.195 2.504 - 1TET C4 5 4.107 1.282 2.495 - 1TET C5 6 4.011 1.289 2.596 - 1TET C6 7 3.895 1.390 2.585 - 1TET C7 8 3.763 1.346 2.594 - 1TET C8 9 3.657 1.443 2.600 - 1TET C9 10 3.684 1.579 2.609 - 1TET O2 11 3.575 1.660 2.609 - 1TET C10 12 3.589 1.793 2.664 - 1TET C11 13 3.817 1.620 2.593 - 1TET C12 14 3.919 1.526 2.578 - 1TET C13 15 3.726 1.199 2.592 - 1TET C14 16 3.617 1.160 2.674 - 1TET C15 17 3.574 1.028 2.673 - 1TET C16 18 3.632 0.932 2.590 - 1TET C17 19 3.735 0.966 2.505 - 1TET C18 20 3.785 1.100 2.505 - 1TET C19 21 3.803 0.864 2.412 - 1TET N1 22 3.710 0.767 2.362 - 1TET C20 23 3.922 0.796 2.490 - 1TET C21 24 4.030 1.214 2.712 - 1TET C22 25 4.130 1.120 2.721 - 1TET H1 26 4.291 1.193 2.426 - 1TET H2 27 4.088 1.339 2.404 - 1TET H3 28 3.555 1.412 2.612 - 1TET H4 29 3.490 1.834 2.689 - 1TET H5 30 3.642 1.854 2.592 - 1TET H6 31 3.649 1.792 2.755 - 1TET H7 32 3.843 1.725 2.607 - 1TET H8 33 4.022 1.559 2.570 - 1TET H9 34 3.565 1.225 2.745 - 1TET H10 35 3.490 0.996 2.732 - 1TET H11 36 3.594 0.831 2.600 - 1TET H12 37 3.871 1.125 2.446 - 1TET H13 38 3.836 0.917 2.321 - 1TET H14 39 3.618 0.775 2.404 - 1TET H15 40 3.948 0.702 2.441 - 1TET H16 41 3.909 0.782 2.597 - 1TET H17 42 4.011 0.859 2.472 - 1TET H18 43 3.959 1.226 2.794 - 1TET H19 44 4.138 1.052 2.805 - 2TET C23 45 3.710 0.713 2.238 - 2TET O3 46 3.814 0.714 2.177 - 2TET C24 47 3.585 0.682 2.173 - 2TET C25 48 3.466 0.742 2.206 - 2TET C26 49 3.349 0.705 2.147 - 2TET C27 50 3.336 0.611 2.042 - 2TET C28 51 3.206 0.572 1.977 - 2TET C29 52 3.095 0.540 2.052 - 2TET C30 53 2.970 0.520 1.988 - 2TET C31 54 2.963 0.536 1.849 - 2TET O4 55 2.836 0.515 1.803 - 2TET C32 56 2.806 0.548 1.666 - 2TET C33 57 3.074 0.561 1.772 - 2TET C34 58 3.192 0.582 1.840 - 2TET C35 59 3.089 0.509 2.201 - 2TET C36 60 2.980 0.564 2.272 - 2TET C37 61 2.964 0.536 2.407 - 2TET C38 62 3.060 0.460 2.469 - 2TET C39 63 3.162 0.389 2.406 - 2TET C40 64 3.175 0.416 2.269 - 2TET C41 65 3.262 0.300 2.473 - 2TET N2 66 3.395 0.306 2.405 - 2TET C42 67 3.224 0.157 2.455 - 2TET C43 68 3.455 0.559 2.000 - 2TET C44 69 3.581 0.594 2.059 - 2TET H20 70 3.456 0.818 2.282 - 2TET H21 71 3.272 0.765 2.195 - 2TET H22 72 2.885 0.494 2.049 - 2TET H23 73 2.698 0.547 1.648 - 2TET H24 74 2.846 0.467 1.604 - 2TET H25 75 2.847 0.646 1.640 - 2TET H26 76 3.075 0.561 1.664 - 2TET H27 77 3.283 0.601 1.782 - 2TET H28 78 2.908 0.624 2.218 - 2TET H29 79 2.876 0.574 2.458 - 2TET H30 80 3.044 0.439 2.574 - 2TET H31 81 3.249 0.366 2.207 - 2TET H32 82 3.273 0.326 2.579 - 2TET H33 83 3.415 0.235 2.336 - 2TET H34 84 3.127 0.135 2.501 - 2TET H35 85 3.296 0.092 2.504 - 2TET H36 86 3.217 0.126 2.350 - 2TET H37 87 3.450 0.489 1.917 - 2TET H38 88 3.677 0.558 2.023 - 3TET C45 89 3.490 0.397 2.423 - 3TET O5 90 3.478 0.487 2.512 - 3TET C46 91 3.626 0.380 2.361 - 3TET C47 92 3.736 0.433 2.426 - 3TET C48 93 3.858 0.418 2.357 - 3TET C49 94 3.876 0.351 2.231 - 3TET C50 95 4.008 0.336 2.160 - 3TET C51 96 4.048 0.217 2.092 - 3TET C52 97 4.168 0.219 2.026 - 3TET C53 98 4.254 0.332 2.035 - 3TET O6 99 4.377 0.319 1.981 - 3TET C54 100 4.428 0.427 1.908 - 3TET C55 101 4.205 0.451 2.091 - 3TET C56 102 4.084 0.453 2.155 - 3TET C57 103 3.980 0.087 2.086 - 3TET C58 104 3.957 0.017 1.963 - 3TET C59 105 3.904 -0.113 1.955 - 3TET C60 106 3.883 -0.181 2.072 - 3TET C61 107 3.896 -0.116 2.203 - 3TET C62 108 3.945 0.016 2.206 - 3TET C63 109 3.872 -0.188 2.332 - 3TET N3 110 3.796 -0.107 2.422 - 3TET C64 111 4.000 -0.225 2.405 - 3TET C65 112 3.764 0.295 2.176 - 3TET C66 113 3.640 0.317 2.240 - 3TET H39 114 3.718 0.484 2.520 - 3TET H40 115 3.954 0.461 2.386 - 3TET H41 116 4.207 0.127 1.984 - 3TET H42 117 4.533 0.399 1.890 - 3TET H43 118 4.430 0.522 1.962 - 3TET H44 119 4.373 0.445 1.815 - 3TET H45 120 4.266 0.541 2.086 - 3TET H46 121 4.040 0.544 2.193 - 3TET H47 122 3.982 0.072 1.873 - 3TET H48 123 3.880 -0.158 1.858 - 3TET H49 124 3.849 -0.284 2.068 - 3TET H50 125 3.958 0.058 2.304 - 3TET H51 126 3.812 -0.275 2.305 - 3TET H52 127 3.844 -0.030 2.469 - 3TET H53 128 4.065 -0.303 2.366 - 3TET H54 129 3.978 -0.251 2.509 - 3TET H55 130 4.064 -0.136 2.411 - 3TET H56 131 3.772 0.242 2.081 - 3TET H57 132 3.552 0.283 2.187 - 4TET C67 133 3.679 -0.147 2.489 - 4TET O7 134 3.631 -0.255 2.465 - 4TET C68 135 3.614 -0.058 2.589 - 4TET C69 136 3.530 -0.108 2.687 - 4TET C70 137 3.464 -0.022 2.771 - 4TET C71 138 3.475 0.116 2.758 - 4TET C72 139 3.388 0.203 2.834 - 4TET C73 140 3.434 0.320 2.904 - 4TET C74 141 3.336 0.402 2.970 - 4TET C75 142 3.199 0.373 2.963 - 4TET O8 143 3.098 0.450 3.006 - 4TET C76 144 3.140 0.569 3.085 - 4TET C77 145 3.155 0.257 2.900 - 4TET C78 146 3.251 0.173 2.839 - 4TET C79 147 3.576 0.360 2.912 - 4TET C80 148 3.619 0.491 2.891 - 4TET C81 149 3.752 0.531 2.885 - 4TET C82 150 3.855 0.431 2.900 - 4TET C83 151 3.813 0.300 2.917 - 4TET C84 152 3.675 0.264 2.927 - 4TET C85 153 3.915 0.194 2.908 - 4TET N4 154 3.905 0.133 2.775 - 4TET C86 155 3.899 0.070 3.001 - 4TET C87 156 3.559 0.170 2.665 - 4TET C88 157 3.633 0.085 2.578 - 4TET H58 158 3.518 -0.215 2.703 - 4TET H59 159 3.395 -0.062 2.843 - 4TET H60 160 3.374 0.490 3.022 - 4TET H61 161 3.213 0.543 3.162 - 4TET H62 162 3.052 0.618 3.127 - 4TET H63 163 3.181 0.640 3.013 - 4TET H64 164 3.048 0.244 2.892 - 4TET H65 165 3.201 0.094 2.784 - 4TET H66 166 3.543 0.566 2.871 - 4TET H67 167 3.783 0.635 2.883 - 4TET H68 168 3.960 0.458 2.907 - 4TET H69 169 3.638 0.165 2.949 - 4TET H70 170 4.015 0.234 2.927 - 4TET H71 171 3.818 0.089 2.746 - 4TET H72 172 3.797 0.036 2.985 - 4TET H73 173 3.906 0.101 3.106 - 4TET H74 174 3.974 -0.009 2.987 - 4TET H75 175 3.567 0.276 2.645 - 4TET H76 176 3.688 0.136 2.501 - 5CAP C89 177 4.531 0.911 2.522 - 5CAP O9 178 4.417 1.000 2.517 - 5CAP H77 179 4.608 0.937 2.594 - 5CAP H78 180 4.572 0.918 2.421 - 5CAP H79 181 4.500 0.808 2.534 - 6CAP C90 182 4.344 0.264 2.632 - 6CAP C91 183 4.225 0.188 2.587 - 6CAP C92 184 4.265 0.046 2.565 - 6CAP C93 185 4.167 0.259 2.469 - 6CAP O10 186 4.128 0.182 2.697 - 6CAP C94 187 4.002 0.124 2.681 - 6CAP O11 188 3.962 0.073 2.577 - 6CAP H80 189 4.310 0.365 2.656 - 6CAP H81 190 4.420 0.279 2.556 - 6CAP H82 191 4.399 0.225 2.719 - 6CAP H83 192 4.179 -0.015 2.535 - 6CAP H84 193 4.306 0.002 2.656 - 6CAP H85 194 4.340 0.035 2.485 - 6CAP H86 195 4.246 0.284 2.398 - 6CAP H87 196 4.097 0.202 2.408 - 6CAP H88 197 4.127 0.360 2.483 - 4.32871 4.32871 4.32871 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142000.0 - 197 - 1TET C1 1 3.327 1.201 2.691 - 1TET O1 2 3.287 1.234 2.803 - 1TET C2 3 3.443 1.115 2.675 - 1TET C3 4 3.471 1.056 2.546 - 1TET C4 5 3.585 0.978 2.528 - 1TET C5 6 3.671 0.961 2.632 - 1TET C6 7 3.797 0.882 2.616 - 1TET C7 8 3.891 0.903 2.509 - 1TET C8 9 4.010 0.824 2.502 - 1TET C9 10 4.041 0.728 2.595 - 1TET O2 11 4.165 0.670 2.588 - 1TET C10 12 4.229 0.614 2.707 - 1TET C11 13 3.951 0.706 2.704 - 1TET C12 14 3.830 0.782 2.711 - 1TET C13 15 3.865 1.005 2.405 - 1TET C14 16 3.876 1.138 2.431 - 1TET C15 17 3.865 1.230 2.322 - 1TET C16 18 3.829 1.181 2.199 - 1TET C17 19 3.811 1.044 2.172 - 1TET C18 20 3.844 0.954 2.274 - 1TET C19 21 3.763 1.000 2.032 - 1TET N1 22 3.635 0.936 2.039 - 1TET C20 23 3.866 0.900 1.971 - 1TET C21 24 3.649 1.021 2.757 - 1TET C22 25 3.535 1.094 2.775 - 1TET H1 26 3.401 1.062 2.463 - 1TET H2 27 3.591 0.934 2.429 - 1TET H3 28 4.075 0.845 2.417 - 1TET H4 29 4.187 0.514 2.719 - 1TET H5 30 4.202 0.671 2.797 - 1TET H6 31 4.337 0.616 2.690 - 1TET H7 32 3.960 0.625 2.776 - 1TET H8 33 3.757 0.759 2.787 - 1TET H9 34 3.885 1.169 2.535 - 1TET H10 35 3.871 1.337 2.341 - 1TET H11 36 3.800 1.257 2.127 - 1TET H12 37 3.825 0.848 2.262 - 1TET H13 38 3.754 1.085 1.965 - 1TET H14 39 3.630 0.844 2.084 - 1TET H15 40 3.972 0.922 1.989 - 1TET H16 41 3.844 0.903 1.864 - 1TET H17 42 3.843 0.797 2.002 - 1TET H18 43 3.720 1.011 2.838 - 1TET H19 44 3.522 1.137 2.874 - 2TET C23 45 3.517 1.008 2.028 - 2TET O3 46 3.528 1.125 1.997 - 2TET C24 47 3.386 0.945 2.044 - 2TET C25 48 3.371 0.809 2.019 - 2TET C26 49 3.248 0.742 2.028 - 2TET C27 50 3.135 0.812 2.073 - 2TET C28 51 3.005 0.748 2.108 - 2TET C29 52 2.996 0.629 2.190 - 2TET C30 53 2.865 0.570 2.199 - 2TET C31 54 2.749 0.637 2.145 - 2TET O4 55 2.631 0.570 2.157 - 2TET C32 56 2.508 0.645 2.128 - 2TET C33 57 2.764 0.751 2.071 - 2TET C34 58 2.890 0.808 2.054 - 2TET C35 59 3.108 0.565 2.260 - 2TET C36 60 3.110 0.427 2.268 - 2TET C37 61 3.213 0.364 2.335 - 2TET C38 62 3.315 0.438 2.402 - 2TET C39 63 3.317 0.578 2.390 - 2TET C40 64 3.214 0.642 2.324 - 2TET C41 65 3.427 0.662 2.451 - 2TET N2 66 3.560 0.607 2.428 - 2TET C42 67 3.399 0.658 2.601 - 2TET C43 68 3.147 0.949 2.100 - 2TET C44 69 3.268 1.011 2.078 - 2TET H20 70 3.452 0.747 1.985 - 2TET H21 71 3.234 0.638 2.000 - 2TET H22 72 2.850 0.479 2.256 - 2TET H23 73 2.496 0.730 2.198 - 2TET H24 74 2.422 0.580 2.147 - 2TET H25 75 2.497 0.686 2.028 - 2TET H26 76 2.680 0.810 2.034 - 2TET H27 77 2.892 0.903 1.999 - 2TET H28 78 3.038 0.359 2.221 - 2TET H29 79 3.222 0.257 2.321 - 2TET H30 80 3.396 0.383 2.449 - 2TET H31 81 3.217 0.751 2.319 - 2TET H32 82 3.426 0.765 2.415 - 2TET H33 83 3.574 0.513 2.463 - 2TET H34 84 3.294 0.670 2.628 - 2TET H35 85 3.452 0.740 2.650 - 2TET H36 86 3.430 0.558 2.635 - 2TET H37 87 3.069 0.997 2.158 - 2TET H38 88 3.272 1.119 2.092 - 3TET C45 89 3.623 0.631 2.308 - 3TET O5 90 3.593 0.717 2.229 - 3TET C46 91 3.739 0.552 2.285 - 3TET C47 92 3.841 0.538 2.388 - 3TET C48 93 3.964 0.487 2.357 - 3TET C49 94 3.987 0.437 2.230 - 3TET C50 95 4.114 0.380 2.188 - 3TET C51 96 4.122 0.253 2.121 - 3TET C52 97 4.252 0.218 2.077 - 3TET C53 98 4.371 0.293 2.103 - 3TET O6 99 4.483 0.246 2.044 - 3TET C54 100 4.611 0.311 2.061 - 3TET C55 101 4.359 0.408 2.173 - 3TET C56 102 4.231 0.456 2.210 - 3TET C57 103 4.011 0.162 2.090 - 3TET C58 104 3.979 0.146 1.952 - 3TET C59 105 3.862 0.073 1.914 - 3TET C60 106 3.785 0.010 2.017 - 3TET C61 107 3.814 0.028 2.151 - 3TET C62 108 3.930 0.103 2.189 - 3TET C63 109 3.732 -0.033 2.261 - 3TET N3 110 3.734 0.041 2.388 - 3TET C64 111 3.765 -0.178 2.293 - 3TET C65 112 3.891 0.455 2.132 - 3TET C66 113 3.766 0.508 2.156 - 3TET H39 114 3.826 0.571 2.489 - 3TET H40 115 4.041 0.484 2.432 - 3TET H41 116 4.256 0.125 2.024 - 3TET H42 117 4.643 0.312 2.165 - 3TET H43 118 4.606 0.415 2.027 - 3TET H44 119 4.683 0.255 2.001 - 3TET H45 120 4.443 0.470 2.201 - 3TET H46 121 4.219 0.551 2.259 - 3TET H47 122 4.032 0.195 1.870 - 3TET H48 123 3.840 0.054 1.810 - 3TET H49 124 3.701 -0.050 1.986 - 3TET H50 125 3.959 0.127 2.291 - 3TET H51 126 3.628 -0.023 2.227 - 3TET H52 127 3.827 0.039 2.429 - 3TET H53 128 3.737 -0.208 2.394 - 3TET H54 129 3.873 -0.190 2.288 - 3TET H55 130 3.727 -0.245 2.214 - 3TET H56 131 3.923 0.421 2.034 - 3TET H57 132 3.695 0.525 2.074 - 4TET C67 133 3.630 0.103 2.450 - 4TET O7 134 3.515 0.093 2.406 - 4TET C68 135 3.650 0.204 2.560 - 4TET C69 136 3.546 0.226 2.647 - 4TET C70 137 3.558 0.317 2.750 - 4TET C71 138 3.684 0.380 2.772 - 4TET C72 139 3.708 0.482 2.882 - 4TET C73 140 3.825 0.495 2.964 - 4TET C74 141 3.826 0.593 3.065 - 4TET C75 142 3.719 0.681 3.090 - 4TET O8 143 3.732 0.778 3.184 - 4TET C76 144 3.617 0.844 3.241 - 4TET C77 145 3.612 0.667 3.009 - 4TET C78 146 3.607 0.575 2.903 - 4TET C79 147 3.941 0.402 2.957 - 4TET C80 148 4.074 0.453 2.984 - 4TET C81 149 4.189 0.370 2.973 - 4TET C82 150 4.166 0.236 2.936 - 4TET C83 151 4.035 0.182 2.914 - 4TET C84 152 3.924 0.263 2.923 - 4TET C85 153 4.021 0.029 2.885 - 4TET N4 154 3.964 0.015 2.752 - 4TET C86 155 3.935 -0.039 3.000 - 4TET C87 156 3.785 0.352 2.682 - 4TET C88 157 3.771 0.270 2.579 - 4TET H58 158 3.450 0.176 2.640 - 4TET H59 159 3.480 0.354 2.816 - 4TET H60 160 3.908 0.606 3.135 - 4TET H61 161 3.646 0.900 3.330 - 4TET H62 162 3.550 0.763 3.274 - 4TET H63 163 3.563 0.909 3.171 - 4TET H64 164 3.525 0.731 3.013 - 4TET H65 165 3.522 0.586 2.836 - 4TET H66 166 4.080 0.557 3.014 - 4TET H67 167 4.289 0.413 2.983 - 4TET H68 168 4.256 0.176 2.920 - 4TET H69 169 3.828 0.216 2.906 - 4TET H70 170 4.121 -0.018 2.889 - 4TET H71 171 3.877 0.060 2.724 - 4TET H72 172 3.966 -0.006 3.100 - 4TET H73 173 3.961 -0.145 2.997 - 4TET H74 174 3.828 -0.021 2.984 - 4TET H75 175 3.884 0.395 2.699 - 4TET H76 176 3.854 0.249 2.512 - 5CAP C89 177 3.178 1.348 2.584 - 5CAP O9 178 3.269 1.243 2.575 - 5CAP H77 179 3.107 1.335 2.667 - 5CAP H78 180 3.126 1.361 2.489 - 5CAP H79 181 3.238 1.435 2.609 - 6CAP C90 182 4.037 -0.363 2.570 - 6CAP C91 183 4.141 -0.259 2.584 - 6CAP C92 184 4.179 -0.210 2.442 - 6CAP C93 185 4.262 -0.331 2.648 - 6CAP O10 186 4.114 -0.152 2.671 - 6CAP C94 187 4.013 -0.067 2.654 - 6CAP O11 188 3.944 -0.055 2.557 - 6CAP H80 189 4.080 -0.449 2.517 - 6CAP H81 190 3.958 -0.325 2.505 - 6CAP H82 191 3.993 -0.400 2.663 - 6CAP H83 192 4.092 -0.179 2.384 - 6CAP H84 193 4.234 -0.289 2.390 - 6CAP H85 194 4.239 -0.121 2.460 - 6CAP H86 195 4.235 -0.381 2.741 - 6CAP H87 196 4.302 -0.408 2.580 - 6CAP H88 197 4.346 -0.266 2.672 - 4.34902 4.34902 4.34902 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150000.0 - 197 - 1TET C1 1 3.350 1.177 2.598 - 1TET O1 2 3.324 1.251 2.689 - 1TET C2 3 3.478 1.106 2.599 - 1TET C3 4 3.508 1.026 2.493 - 1TET C4 5 3.629 0.954 2.486 - 1TET C5 6 3.725 0.959 2.589 - 1TET C6 7 3.847 0.872 2.597 - 1TET C7 8 3.951 0.879 2.503 - 1TET C8 9 4.072 0.811 2.520 - 1TET C9 10 4.086 0.716 2.617 - 1TET O2 11 4.207 0.656 2.633 - 1TET C10 12 4.205 0.521 2.693 - 1TET C11 13 3.974 0.690 2.703 - 1TET C12 14 3.857 0.776 2.694 - 1TET C13 15 3.943 0.972 2.386 - 1TET C14 16 3.983 1.105 2.396 - 1TET C15 17 3.963 1.194 2.292 - 1TET C16 18 3.896 1.156 2.179 - 1TET C17 19 3.858 1.022 2.162 - 1TET C18 20 3.881 0.928 2.268 - 1TET C19 21 3.787 0.979 2.030 - 1TET N1 22 3.655 0.926 2.064 - 1TET C20 23 3.863 0.876 1.949 - 1TET C21 24 3.691 1.043 2.697 - 1TET C22 25 3.573 1.119 2.701 - 1TET H1 26 3.444 1.018 2.406 - 1TET H2 27 3.651 0.903 2.392 - 1TET H3 28 4.161 0.838 2.465 - 1TET H4 29 4.117 0.466 2.657 - 1TET H5 30 4.202 0.534 2.801 - 1TET H6 31 4.299 0.467 2.674 - 1TET H7 32 3.981 0.608 2.773 - 1TET H8 33 3.775 0.768 2.765 - 1TET H9 34 4.031 1.126 2.491 - 1TET H10 35 3.998 1.296 2.304 - 1TET H11 36 3.880 1.224 2.096 - 1TET H12 37 3.870 0.821 2.257 - 1TET H13 38 3.773 1.063 1.964 - 1TET H14 39 3.641 0.833 2.102 - 1TET H15 40 3.815 0.867 1.852 - 1TET H16 41 3.864 0.780 2.003 - 1TET H17 42 3.966 0.911 1.935 - 1TET H18 43 3.756 1.048 2.784 - 1TET H19 44 3.554 1.185 2.785 - 2TET C23 45 3.538 1.011 2.059 - 2TET O3 46 3.548 1.125 2.024 - 2TET C24 47 3.405 0.954 2.094 - 2TET C25 48 3.366 0.829 2.052 - 2TET C26 49 3.237 0.784 2.073 - 2TET C27 50 3.145 0.862 2.146 - 2TET C28 51 3.010 0.810 2.176 - 2TET C29 52 2.999 0.688 2.250 - 2TET C30 53 2.866 0.642 2.275 - 2TET C31 54 2.753 0.725 2.266 - 2TET O4 55 2.636 0.671 2.305 - 2TET C32 56 2.513 0.718 2.243 - 2TET C33 57 2.768 0.840 2.191 - 2TET C34 58 2.894 0.883 2.147 - 2TET C35 59 3.115 0.602 2.285 - 2TET C36 60 3.104 0.472 2.256 - 2TET C37 61 3.211 0.386 2.288 - 2TET C38 62 3.324 0.439 2.357 - 2TET C39 63 3.338 0.576 2.385 - 2TET C40 64 3.230 0.655 2.347 - 2TET C41 65 3.457 0.631 2.447 - 2TET N2 66 3.582 0.572 2.408 - 2TET C42 67 3.456 0.622 2.606 - 2TET C43 68 3.185 0.992 2.180 - 2TET C44 69 3.312 1.036 2.156 - 2TET H20 70 3.439 0.767 2.000 - 2TET H21 71 3.209 0.687 2.035 - 2TET H22 72 2.850 0.542 2.313 - 2TET H23 73 2.428 0.667 2.288 - 2TET H24 74 2.511 0.705 2.135 - 2TET H25 75 2.506 0.825 2.268 - 2TET H26 76 2.683 0.898 2.157 - 2TET H27 77 2.897 0.974 2.089 - 2TET H28 78 3.013 0.437 2.210 - 2TET H29 79 3.204 0.281 2.261 - 2TET H30 80 3.412 0.375 2.371 - 2TET H31 81 3.236 0.755 2.386 - 2TET H32 82 3.458 0.738 2.425 - 2TET H33 83 3.622 0.498 2.466 - 2TET H34 84 3.423 0.521 2.630 - 2TET H35 85 3.382 0.691 2.649 - 2TET H36 86 3.554 0.644 2.649 - 2TET H37 87 3.113 1.059 2.227 - 2TET H38 88 3.346 1.132 2.194 - 3TET C45 89 3.654 0.610 2.295 - 3TET O5 90 3.598 0.687 2.213 - 3TET C46 91 3.782 0.551 2.270 - 3TET C47 92 3.878 0.540 2.375 - 3TET C48 93 3.995 0.467 2.351 - 3TET C49 94 4.022 0.403 2.226 - 3TET C50 95 4.151 0.336 2.197 - 3TET C51 96 4.153 0.212 2.129 - 3TET C52 97 4.279 0.147 2.102 - 3TET C53 98 4.397 0.202 2.150 - 3TET O6 99 4.512 0.133 2.147 - 3TET C54 100 4.562 0.134 2.015 - 3TET C55 101 4.394 0.328 2.218 - 3TET C56 102 4.270 0.389 2.237 - 3TET C57 103 4.030 0.131 2.086 - 3TET C58 104 4.022 0.098 1.948 - 3TET C59 105 3.904 0.041 1.900 - 3TET C60 106 3.807 -0.005 1.995 - 3TET C61 107 3.813 0.031 2.133 - 3TET C62 108 3.927 0.098 2.175 - 3TET C63 109 3.701 -0.001 2.220 - 3TET N3 110 3.704 0.080 2.342 - 3TET C64 111 3.717 -0.142 2.275 - 3TET C65 112 3.930 0.418 2.122 - 3TET C66 113 3.813 0.494 2.142 - 3TET H39 114 3.861 0.584 2.473 - 3TET H40 115 4.068 0.450 2.429 - 3TET H41 116 4.284 0.050 2.053 - 3TET H42 117 4.595 0.232 1.979 - 3TET H43 118 4.484 0.094 1.950 - 3TET H44 119 4.647 0.065 2.011 - 3TET H45 120 4.484 0.378 2.251 - 3TET H46 121 4.270 0.486 2.288 - 3TET H47 122 4.109 0.122 1.889 - 3TET H48 123 3.894 0.012 1.796 - 3TET H49 124 3.726 -0.059 1.947 - 3TET H50 125 3.938 0.133 2.277 - 3TET H51 126 3.607 0.013 2.165 - 3TET H52 127 3.786 0.071 2.403 - 3TET H53 128 3.713 -0.218 2.195 - 3TET H54 129 3.638 -0.162 2.347 - 3TET H55 130 3.810 -0.162 2.327 - 3TET H56 131 3.948 0.377 2.024 - 3TET H57 132 3.739 0.510 2.064 - 4TET C67 133 3.598 0.137 2.408 - 4TET O7 134 3.487 0.128 2.360 - 4TET C68 135 3.614 0.207 2.538 - 4TET C69 136 3.510 0.197 2.630 - 4TET C70 137 3.509 0.265 2.753 - 4TET C71 138 3.624 0.338 2.788 - 4TET C72 139 3.628 0.407 2.917 - 4TET C73 140 3.740 0.416 3.003 - 4TET C74 141 3.730 0.497 3.123 - 4TET C75 142 3.611 0.562 3.158 - 4TET O8 143 3.601 0.632 3.280 - 4TET C76 144 3.499 0.736 3.281 - 4TET C77 145 3.501 0.553 3.069 - 4TET C78 146 3.511 0.481 2.952 - 4TET C79 147 3.863 0.332 2.980 - 4TET C80 148 3.991 0.379 3.010 - 4TET C81 149 4.097 0.289 2.995 - 4TET C82 150 4.077 0.158 2.944 - 4TET C83 151 3.944 0.108 2.923 - 4TET C84 152 3.838 0.200 2.948 - 4TET C85 153 3.916 -0.021 2.858 - 4TET N4 154 3.880 0.001 2.711 - 4TET C86 155 3.810 -0.108 2.934 - 4TET C87 156 3.731 0.351 2.694 - 4TET C88 157 3.729 0.285 2.572 - 4TET H58 158 3.426 0.134 2.606 - 4TET H59 159 3.435 0.241 2.828 - 4TET H60 160 3.812 0.509 3.194 - 4TET H61 161 3.400 0.694 3.297 - 4TET H62 162 3.502 0.789 3.186 - 4TET H63 163 3.525 0.802 3.365 - 4TET H64 164 3.413 0.611 3.093 - 4TET H65 165 3.422 0.476 2.890 - 4TET H66 166 4.003 0.481 3.043 - 4TET H67 167 4.198 0.321 3.014 - 4TET H68 168 4.163 0.095 2.924 - 4TET H69 169 3.738 0.158 2.937 - 4TET H70 170 4.005 -0.083 2.862 - 4TET H71 171 3.795 -0.050 2.688 - 4TET H72 172 3.713 -0.063 2.953 - 4TET H73 173 3.858 -0.135 3.028 - 4TET H74 174 3.782 -0.194 2.871 - 4TET H75 175 3.815 0.415 2.717 - 4TET H76 176 3.809 0.293 2.498 - 5CAP C89 177 3.137 1.213 2.499 - 5CAP O9 178 3.263 1.151 2.493 - 5CAP H77 179 3.086 1.168 2.584 - 5CAP H78 180 3.081 1.199 2.407 - 5CAP H79 181 3.150 1.321 2.515 - 6CAP C90 182 4.217 -0.023 2.419 - 6CAP C91 183 4.217 0.031 2.563 - 6CAP C92 184 4.202 0.184 2.551 - 6CAP C93 185 4.352 -0.014 2.639 - 6CAP O10 186 4.112 -0.022 2.647 - 6CAP C94 187 3.975 0.000 2.615 - 6CAP O11 188 3.927 0.025 2.504 - 6CAP H80 189 4.139 0.010 2.350 - 6CAP H81 190 4.207 -0.132 2.423 - 6CAP H82 191 4.309 0.012 2.370 - 6CAP H83 192 4.103 0.212 2.513 - 6CAP H84 193 4.273 0.217 2.475 - 6CAP H85 194 4.220 0.224 2.651 - 6CAP H86 195 4.352 -0.123 2.639 - 6CAP H87 196 4.443 0.028 2.594 - 6CAP H88 197 4.342 0.020 2.742 - 4.32642 4.32642 4.32642 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162000.0 - 197 - 1TET C1 1 3.680 1.075 1.973 - 1TET O1 2 3.794 1.090 1.929 - 1TET C2 3 3.660 1.135 2.107 - 1TET C3 4 3.539 1.110 2.169 - 1TET C4 5 3.511 1.162 2.299 - 1TET C5 6 3.612 1.235 2.366 - 1TET C6 7 3.584 1.302 2.500 - 1TET C7 8 3.669 1.298 2.614 - 1TET C8 9 3.633 1.382 2.725 - 1TET C9 10 3.533 1.475 2.715 - 1TET O2 11 3.518 1.561 2.824 - 1TET C10 12 3.456 1.689 2.798 - 1TET C11 13 3.448 1.480 2.605 - 1TET C12 14 3.472 1.392 2.498 - 1TET C13 15 3.778 1.200 2.633 - 1TET C14 16 3.908 1.243 2.669 - 1TET C15 17 4.008 1.154 2.691 - 1TET C16 18 3.978 1.025 2.675 - 1TET C17 19 3.854 0.970 2.635 - 1TET C18 20 3.754 1.065 2.611 - 1TET C19 21 3.832 0.825 2.616 - 1TET N1 22 3.731 0.805 2.509 - 1TET C20 23 3.779 0.773 2.749 - 1TET C21 24 3.735 1.250 2.306 - 1TET C22 25 3.759 1.200 2.183 - 1TET H1 26 3.464 1.056 2.112 - 1TET H2 27 3.409 1.146 2.331 - 1TET H3 28 3.698 1.376 2.811 - 1TET H4 29 3.348 1.674 2.799 - 1TET H5 30 3.492 1.733 2.705 - 1TET H6 31 3.466 1.764 2.877 - 1TET H7 32 3.364 1.549 2.599 - 1TET H8 33 3.411 1.400 2.408 - 1TET H9 34 3.933 1.349 2.666 - 1TET H10 35 4.107 1.186 2.722 - 1TET H11 36 4.058 0.952 2.691 - 1TET H12 37 3.658 1.045 2.566 - 1TET H13 38 3.925 0.776 2.590 - 1TET H14 39 3.644 0.759 2.535 - 1TET H15 40 3.746 0.669 2.731 - 1TET H16 41 3.695 0.835 2.781 - 1TET H17 42 3.861 0.773 2.821 - 1TET H18 43 3.814 1.303 2.359 - 1TET H19 44 3.857 1.206 2.140 - 2TET C23 45 3.753 0.808 2.372 - 2TET O3 46 3.863 0.825 2.325 - 2TET C24 47 3.641 0.771 2.288 - 2TET C25 48 3.645 0.730 2.149 - 2TET C26 49 3.533 0.707 2.074 - 2TET C27 50 3.405 0.725 2.127 - 2TET C28 51 3.283 0.706 2.038 - 2TET C29 52 3.163 0.640 2.074 - 2TET C30 53 3.061 0.632 1.983 - 2TET C31 54 3.066 0.677 1.853 - 2TET O4 55 2.952 0.661 1.781 - 2TET C32 56 2.936 0.743 1.669 - 2TET C33 57 3.183 0.751 1.817 - 2TET C34 58 3.288 0.761 1.916 - 2TET C35 59 3.136 0.591 2.214 - 2TET C36 60 3.028 0.641 2.284 - 2TET C37 61 3.003 0.603 2.419 - 2TET C38 62 3.087 0.514 2.484 - 2TET C39 63 3.197 0.456 2.416 - 2TET C40 64 3.220 0.498 2.280 - 2TET C41 65 3.287 0.346 2.484 - 2TET N2 66 3.412 0.361 2.418 - 2TET C42 67 3.225 0.213 2.458 - 2TET C43 68 3.394 0.764 2.263 - 2TET C44 69 3.510 0.787 2.341 - 2TET H20 70 3.739 0.726 2.095 - 2TET H21 71 3.547 0.668 1.974 - 2TET H22 72 2.976 0.580 2.026 - 2TET H23 73 2.952 0.851 1.680 - 2TET H24 74 2.836 0.733 1.627 - 2TET H25 75 3.008 0.710 1.594 - 2TET H26 76 3.193 0.794 1.718 - 2TET H27 77 3.380 0.814 1.892 - 2TET H28 78 2.959 0.704 2.227 - 2TET H29 79 2.916 0.636 2.474 - 2TET H30 80 3.065 0.484 2.586 - 2TET H31 81 3.294 0.442 2.226 - 2TET H32 82 3.295 0.361 2.591 - 2TET H33 83 3.441 0.275 2.370 - 2TET H34 84 3.294 0.136 2.491 - 2TET H35 85 3.192 0.193 2.356 - 2TET H36 86 3.136 0.199 2.520 - 2TET H37 87 3.295 0.779 2.304 - 2TET H38 88 3.490 0.820 2.443 - 3TET C45 89 3.516 0.449 2.463 - 3TET O5 90 3.489 0.525 2.560 - 3TET C46 91 3.646 0.461 2.398 - 3TET C47 92 3.760 0.493 2.469 - 3TET C48 93 3.887 0.491 2.405 - 3TET C49 94 3.897 0.446 2.271 - 3TET C50 95 4.033 0.432 2.203 - 3TET C51 96 4.060 0.329 2.107 - 3TET C52 97 4.182 0.332 2.043 - 3TET C53 98 4.283 0.426 2.073 - 3TET O6 99 4.417 0.423 2.020 - 3TET C54 100 4.456 0.302 1.959 - 3TET C55 101 4.257 0.518 2.172 - 3TET C56 102 4.135 0.522 2.235 - 3TET C57 103 3.966 0.220 2.077 - 3TET C58 104 3.936 0.186 1.943 - 3TET C59 105 3.857 0.074 1.901 - 3TET C60 106 3.796 -0.003 2.000 - 3TET C61 107 3.827 0.021 2.136 - 3TET C62 108 3.912 0.131 2.171 - 3TET C63 109 3.779 -0.080 2.235 - 3TET N3 110 3.783 -0.023 2.367 - 3TET C64 111 3.858 -0.210 2.236 - 3TET C65 112 3.779 0.424 2.198 - 3TET C66 113 3.655 0.439 2.259 - 3TET H39 114 3.755 0.516 2.575 - 3TET H40 115 3.976 0.521 2.458 - 3TET H41 116 4.192 0.254 1.968 - 3TET H42 117 4.419 0.222 2.022 - 3TET H43 118 4.566 0.301 1.951 - 3TET H44 119 4.422 0.291 1.855 - 3TET H45 120 4.333 0.590 2.204 - 3TET H46 121 4.122 0.603 2.307 - 3TET H47 122 3.976 0.249 1.863 - 3TET H48 123 3.845 0.059 1.795 - 3TET H49 124 3.735 -0.088 1.969 - 3TET H50 125 3.928 0.149 2.277 - 3TET H51 126 3.674 -0.100 2.211 - 3TET H52 127 3.832 -0.073 2.441 - 3TET H53 128 3.960 -0.187 2.269 - 3TET H54 129 3.865 -0.248 2.135 - 3TET H55 130 3.813 -0.285 2.302 - 3TET H56 131 3.791 0.401 2.093 - 3TET H57 132 3.567 0.427 2.197 - 4TET C67 133 3.678 0.060 2.421 - 4TET O7 134 3.584 0.088 2.348 - 4TET C68 135 3.701 0.134 2.541 - 4TET C69 136 3.589 0.171 2.626 - 4TET C70 137 3.613 0.241 2.746 - 4TET C71 138 3.745 0.282 2.778 - 4TET C72 139 3.765 0.373 2.898 - 4TET C73 140 3.870 0.338 2.998 - 4TET C74 141 3.889 0.432 3.107 - 4TET C75 142 3.798 0.541 3.127 - 4TET O8 143 3.831 0.613 3.238 - 4TET C76 144 3.721 0.673 3.308 - 4TET C77 145 3.701 0.568 3.031 - 4TET C78 146 3.682 0.487 2.916 - 4TET C79 147 3.948 0.216 2.996 - 4TET C80 148 4.087 0.207 3.013 - 4TET C81 149 4.145 0.084 3.008 - 4TET C82 150 4.072 -0.034 2.993 - 4TET C83 151 3.936 -0.030 2.976 - 4TET C84 152 3.878 0.100 2.975 - 4TET C85 153 3.858 -0.153 2.955 - 4TET N4 154 3.811 -0.162 2.821 - 4TET C86 155 3.730 -0.143 3.050 - 4TET C87 156 3.848 0.248 2.693 - 4TET C88 157 3.832 0.172 2.575 - 4TET H58 158 3.490 0.129 2.609 - 4TET H59 159 3.536 0.262 2.819 - 4TET H60 160 3.977 0.420 3.169 - 4TET H61 161 3.656 0.593 3.345 - 4TET H62 162 3.666 0.743 3.245 - 4TET H63 163 3.767 0.717 3.398 - 4TET H64 164 3.638 0.657 3.032 - 4TET H65 165 3.607 0.510 2.841 - 4TET H66 166 4.135 0.302 3.031 - 4TET H67 167 4.253 0.081 3.018 - 4TET H68 168 4.134 -0.123 3.000 - 4TET H69 169 3.771 0.107 2.958 - 4TET H70 170 3.905 -0.244 2.992 - 4TET H71 171 3.723 -0.121 2.789 - 4TET H72 172 3.649 -0.097 2.993 - 4TET H73 173 3.754 -0.087 3.141 - 4TET H74 174 3.701 -0.244 3.077 - 4TET H75 175 3.950 0.275 2.722 - 4TET H76 176 3.914 0.149 2.507 - 5CAP C89 177 3.601 1.024 1.764 - 5CAP O9 178 3.576 1.021 1.908 - 5CAP H77 179 3.507 0.992 1.721 - 5CAP H78 180 3.686 0.965 1.728 - 5CAP H79 181 3.613 1.129 1.734 - 6CAP C90 182 4.104 -0.336 2.552 - 6CAP C91 183 4.127 -0.226 2.651 - 6CAP C92 184 4.140 -0.087 2.585 - 6CAP C93 185 4.265 -0.258 2.724 - 6CAP O10 186 4.026 -0.225 2.755 - 6CAP C94 187 3.900 -0.191 2.719 - 6CAP O11 188 3.853 -0.194 2.606 - 6CAP H80 189 4.195 -0.359 2.498 - 6CAP H81 190 4.028 -0.308 2.479 - 6CAP H82 191 4.073 -0.430 2.599 - 6CAP H83 192 4.049 -0.060 2.530 - 6CAP H84 193 4.225 -0.084 2.516 - 6CAP H85 194 4.150 -0.011 2.664 - 6CAP H86 195 4.260 -0.358 2.766 - 6CAP H87 196 4.351 -0.251 2.658 - 6CAP H88 197 4.278 -0.197 2.815 - 4.33313 4.33313 4.33313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164000.0 - 197 - 1TET C1 1 3.708 1.476 2.107 - 1TET O1 2 3.657 1.580 2.132 - 1TET C2 3 3.799 1.424 2.207 - 1TET C3 4 3.815 1.279 2.218 - 1TET C4 5 3.876 1.219 2.326 - 1TET C5 6 3.940 1.302 2.416 - 1TET C6 7 4.034 1.247 2.518 - 1TET C7 8 3.997 1.138 2.602 - 1TET C8 9 4.091 1.091 2.692 - 1TET C9 10 4.223 1.151 2.700 - 1TET O2 11 4.316 1.118 2.798 - 1TET C10 12 4.294 1.016 2.904 - 1TET C11 13 4.258 1.259 2.619 - 1TET C12 14 4.167 1.303 2.523 - 1TET C13 15 3.852 1.085 2.601 - 1TET C14 16 3.740 1.172 2.623 - 1TET C15 17 3.614 1.118 2.623 - 1TET C16 18 3.588 0.981 2.605 - 1TET C17 19 3.697 0.895 2.592 - 1TET C18 20 3.828 0.947 2.591 - 1TET C19 21 3.678 0.744 2.579 - 1TET N1 22 3.558 0.716 2.501 - 1TET C20 23 3.649 0.678 2.711 - 1TET C21 24 3.931 1.445 2.410 - 1TET C22 25 3.857 1.502 2.305 - 1TET H1 26 3.760 1.213 2.152 - 1TET H2 27 3.886 1.112 2.336 - 1TET H3 28 4.063 1.004 2.750 - 1TET H4 29 4.225 1.061 2.975 - 1TET H5 30 4.393 0.992 2.944 - 1TET H6 31 4.231 0.939 2.859 - 1TET H7 32 4.354 1.307 2.629 - 1TET H8 33 4.210 1.380 2.459 - 1TET H9 34 3.750 1.280 2.620 - 1TET H10 35 3.524 1.176 2.638 - 1TET H11 36 3.489 0.941 2.621 - 1TET H12 37 3.912 0.882 2.573 - 1TET H13 38 3.765 0.702 2.528 - 1TET H14 39 3.472 0.687 2.549 - 1TET H15 40 3.643 0.570 2.700 - 1TET H16 41 3.559 0.716 2.761 - 1TET H17 42 3.739 0.701 2.767 - 1TET H18 43 3.990 1.506 2.477 - 1TET H19 44 3.839 1.609 2.296 - 2TET C23 45 3.551 0.754 2.373 - 2TET O3 46 3.650 0.805 2.319 - 2TET C24 47 3.437 0.734 2.288 - 2TET C25 48 3.306 0.744 2.340 - 2TET C26 49 3.194 0.714 2.257 - 2TET C27 50 3.215 0.676 2.125 - 2TET C28 51 3.103 0.656 2.029 - 2TET C29 52 2.994 0.567 2.051 - 2TET C30 53 2.892 0.557 1.956 - 2TET C31 54 2.888 0.633 1.840 - 2TET O4 55 2.784 0.610 1.754 - 2TET C32 56 2.764 0.687 1.639 - 2TET C33 57 3.000 0.716 1.817 - 2TET C34 58 3.108 0.724 1.909 - 2TET C35 59 2.992 0.481 2.169 - 2TET C36 60 2.866 0.465 2.236 - 2TET C37 61 2.863 0.391 2.356 - 2TET C38 62 2.981 0.327 2.411 - 2TET C39 63 3.102 0.329 2.338 - 2TET C40 64 3.103 0.409 2.219 - 2TET C41 65 3.217 0.249 2.395 - 2TET N2 66 3.344 0.290 2.341 - 2TET C42 67 3.202 0.100 2.366 - 2TET C43 68 3.347 0.670 2.069 - 2TET C44 69 3.452 0.695 2.156 - 2TET H20 70 3.287 0.776 2.442 - 2TET H21 71 3.093 0.726 2.295 - 2TET H22 72 2.811 0.486 1.975 - 2TET H23 73 2.840 0.663 1.565 - 2TET H24 74 2.766 0.795 1.660 - 2TET H25 75 2.666 0.666 1.594 - 2TET H26 76 2.992 0.781 1.730 - 2TET H27 77 3.186 0.795 1.885 - 2TET H28 78 2.769 0.504 2.205 - 2TET H29 79 2.768 0.384 2.409 - 2TET H30 80 2.973 0.266 2.500 - 2TET H31 81 3.199 0.413 2.170 - 2TET H32 82 3.225 0.272 2.501 - 2TET H33 83 3.366 0.254 2.248 - 2TET H34 84 3.131 0.057 2.437 - 2TET H35 85 3.294 0.044 2.384 - 2TET H36 86 3.161 0.083 2.266 - 2TET H37 87 3.376 0.640 1.969 - 2TET H38 88 3.551 0.664 2.122 - 3TET C45 89 3.442 0.367 2.404 - 3TET O5 90 3.421 0.421 2.512 - 3TET C46 91 3.569 0.390 2.331 - 3TET C47 92 3.681 0.436 2.408 - 3TET C48 93 3.799 0.474 2.338 - 3TET C49 94 3.809 0.468 2.202 - 3TET C50 95 3.929 0.513 2.129 - 3TET C51 96 4.017 0.436 2.045 - 3TET C52 97 4.119 0.499 1.975 - 3TET C53 98 4.146 0.636 1.988 - 3TET O6 99 4.252 0.698 1.919 - 3TET C54 100 4.234 0.834 1.880 - 3TET C55 101 4.062 0.709 2.073 - 3TET C56 102 3.956 0.650 2.140 - 3TET C57 103 4.000 0.283 2.024 - 3TET C58 104 4.026 0.220 1.900 - 3TET C59 105 3.993 0.088 1.886 - 3TET C60 106 3.942 0.010 1.988 - 3TET C61 107 3.928 0.061 2.116 - 3TET C62 108 3.957 0.200 2.131 - 3TET C63 109 3.907 -0.029 2.236 - 3TET N3 110 3.867 0.031 2.360 - 3TET C64 111 4.031 -0.116 2.258 - 3TET C65 112 3.699 0.424 2.129 - 3TET C66 113 3.578 0.386 2.190 - 3TET H39 114 3.685 0.443 2.516 - 3TET H40 115 3.884 0.506 2.399 - 3TET H41 116 4.186 0.439 1.915 - 3TET H42 117 4.128 0.855 1.869 - 3TET H43 118 4.285 0.859 1.786 - 3TET H44 119 4.272 0.906 1.954 - 3TET H45 120 4.085 0.813 2.092 - 3TET H46 121 3.902 0.718 2.206 - 3TET H47 122 4.064 0.275 1.813 - 3TET H48 123 4.000 0.034 1.793 - 3TET H49 124 3.944 -0.097 1.977 - 3TET H50 125 3.938 0.248 2.226 - 3TET H51 126 3.825 -0.099 2.216 - 3TET H52 127 3.942 0.070 2.416 - 3TET H53 128 4.117 -0.051 2.275 - 3TET H54 129 4.054 -0.184 2.175 - 3TET H55 130 4.024 -0.185 2.343 - 3TET H56 131 3.710 0.419 2.021 - 3TET H57 132 3.489 0.365 2.131 - 4TET C67 133 3.740 0.050 2.408 - 4TET O7 134 3.637 -0.004 2.356 - 4TET C68 135 3.709 0.121 2.546 - 4TET C69 136 3.579 0.117 2.601 - 4TET C70 137 3.556 0.185 2.724 - 4TET C71 138 3.656 0.251 2.791 - 4TET C72 139 3.629 0.324 2.913 - 4TET C73 140 3.703 0.325 3.033 - 4TET C74 141 3.667 0.416 3.135 - 4TET C75 142 3.553 0.494 3.127 - 4TET O8 143 3.508 0.578 3.215 - 4TET C76 144 3.577 0.591 3.340 - 4TET C77 145 3.487 0.495 3.002 - 4TET C78 146 3.519 0.408 2.900 - 4TET C79 147 3.812 0.238 3.057 - 4TET C80 148 3.927 0.282 3.121 - 4TET C81 149 4.040 0.213 3.136 - 4TET C82 150 4.039 0.087 3.084 - 4TET C83 151 3.923 0.022 3.031 - 4TET C84 152 3.807 0.103 3.018 - 4TET C85 153 3.920 -0.125 2.986 - 4TET N4 154 3.909 -0.102 2.841 - 4TET C86 155 3.806 -0.216 3.039 - 4TET C87 156 3.785 0.252 2.728 - 4TET C88 157 3.807 0.189 2.611 - 4TET H58 158 3.498 0.063 2.554 - 4TET H59 159 3.455 0.176 2.762 - 4TET H60 160 3.733 0.426 3.220 - 4TET H61 161 3.516 0.663 3.396 - 4TET H62 162 3.678 0.629 3.326 - 4TET H63 163 3.589 0.498 3.397 - 4TET H64 164 3.401 0.560 2.994 - 4TET H65 165 3.457 0.423 2.812 - 4TET H66 166 3.931 0.382 3.161 - 4TET H67 167 4.125 0.253 3.193 - 4TET H68 168 4.129 0.027 3.086 - 4TET H69 169 3.722 0.058 2.968 - 4TET H70 170 4.014 -0.172 3.020 - 4TET H71 171 3.820 -0.065 2.808 - 4TET H72 172 3.805 -0.318 2.999 - 4TET H73 173 3.710 -0.174 3.008 - 4TET H74 174 3.813 -0.218 3.148 - 4TET H75 175 3.868 0.306 2.774 - 4TET H76 176 3.907 0.186 2.570 - 5CAP C89 177 3.581 1.443 1.903 - 5CAP O9 178 3.690 1.408 1.989 - 5CAP H77 179 3.493 1.477 1.958 - 5CAP H78 180 3.548 1.355 1.847 - 5CAP H79 181 3.622 1.520 1.838 - 6CAP C90 182 4.249 -0.008 2.672 - 6CAP C91 183 4.238 -0.149 2.715 - 6CAP C92 184 4.353 -0.169 2.813 - 6CAP C93 185 4.249 -0.250 2.598 - 6CAP O10 186 4.119 -0.183 2.791 - 6CAP C94 187 4.004 -0.132 2.747 - 6CAP O11 188 3.974 -0.126 2.628 - 6CAP H80 189 4.228 0.061 2.755 - 6CAP H81 190 4.175 0.014 2.595 - 6CAP H82 191 4.347 0.012 2.629 - 6CAP H83 192 4.342 -0.089 2.886 - 6CAP H84 193 4.455 -0.155 2.775 - 6CAP H85 194 4.358 -0.266 2.864 - 6CAP H86 195 4.271 -0.353 2.627 - 6CAP H87 196 4.163 -0.240 2.529 - 6CAP H88 197 4.331 -0.221 2.531 - 4.35631 4.35631 4.35631 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166000.0 - 197 - 1TET C1 1 3.351 1.009 2.589 - 1TET O1 2 3.272 0.967 2.495 - 1TET C2 3 3.452 1.108 2.543 - 1TET C3 4 3.529 1.172 2.638 - 1TET C4 5 3.617 1.267 2.603 - 1TET C5 6 3.637 1.300 2.467 - 1TET C6 7 3.731 1.413 2.434 - 1TET C7 8 3.837 1.404 2.342 - 1TET C8 9 3.918 1.522 2.332 - 1TET C9 10 3.891 1.643 2.399 - 1TET O2 11 3.985 1.743 2.372 - 1TET C10 12 3.989 1.848 2.466 - 1TET C11 13 3.788 1.646 2.490 - 1TET C12 14 3.716 1.528 2.513 - 1TET C13 15 3.864 1.283 2.265 - 1TET C14 16 3.878 1.290 2.122 - 1TET C15 17 3.892 1.176 2.047 - 1TET C16 18 3.900 1.048 2.111 - 1TET C17 19 3.890 1.040 2.252 - 1TET C18 20 3.873 1.158 2.327 - 1TET C19 21 3.913 0.898 2.308 - 1TET N1 22 3.782 0.840 2.290 - 1TET C20 23 3.974 0.898 2.445 - 1TET C21 24 3.563 1.231 2.366 - 1TET C22 25 3.477 1.130 2.409 - 1TET H1 26 3.529 1.144 2.743 - 1TET H2 27 3.673 1.325 2.676 - 1TET H3 28 4.000 1.524 2.261 - 1TET H4 29 3.997 1.804 2.566 - 1TET H5 30 3.907 1.919 2.453 - 1TET H6 31 4.073 1.914 2.443 - 1TET H7 32 3.756 1.733 2.547 - 1TET H8 33 3.629 1.536 2.578 - 1TET H9 34 3.863 1.380 2.065 - 1TET H10 35 3.902 1.182 1.939 - 1TET H11 36 3.915 0.960 2.050 - 1TET H12 37 3.869 1.152 2.436 - 1TET H13 38 3.993 0.857 2.245 - 1TET H14 39 3.708 0.884 2.345 - 1TET H15 40 3.905 0.955 2.507 - 1TET H16 41 4.066 0.956 2.443 - 1TET H17 42 3.990 0.795 2.477 - 1TET H18 43 3.588 1.250 2.262 - 1TET H19 44 3.431 1.068 2.334 - 2TET C23 45 3.746 0.746 2.199 - 2TET O3 46 3.833 0.704 2.127 - 2TET C24 47 3.605 0.716 2.171 - 2TET C25 48 3.560 0.636 2.070 - 2TET C26 49 3.426 0.614 2.056 - 2TET C27 50 3.331 0.672 2.134 - 2TET C28 51 3.186 0.662 2.098 - 2TET C29 52 3.080 0.627 2.186 - 2TET C30 53 2.947 0.634 2.141 - 2TET C31 54 2.913 0.667 2.008 - 2TET O4 55 2.781 0.663 1.971 - 2TET C32 56 2.746 0.696 1.838 - 2TET C33 57 3.019 0.692 1.920 - 2TET C34 58 3.150 0.691 1.970 - 2TET C35 59 3.100 0.600 2.328 - 2TET C36 60 3.033 0.670 2.435 - 2TET C37 61 3.058 0.632 2.567 - 2TET C38 62 3.145 0.521 2.590 - 2TET C39 63 3.215 0.451 2.485 - 2TET C40 64 3.185 0.494 2.359 - 2TET C41 65 3.307 0.335 2.523 - 2TET N2 66 3.416 0.331 2.432 - 2TET C42 67 3.220 0.206 2.512 - 2TET C43 68 3.374 0.752 2.241 - 2TET C44 69 3.513 0.764 2.269 - 2TET H20 70 3.632 0.583 2.009 - 2TET H21 71 3.404 0.553 1.967 - 2TET H22 72 2.864 0.613 2.207 - 2TET H23 73 2.637 0.710 1.833 - 2TET H24 74 2.767 0.608 1.776 - 2TET H25 75 2.790 0.789 1.802 - 2TET H26 76 2.999 0.722 1.817 - 2TET H27 77 3.231 0.712 1.899 - 2TET H28 78 2.963 0.751 2.413 - 2TET H29 79 3.017 0.688 2.650 - 2TET H30 80 3.153 0.489 2.693 - 2TET H31 81 3.232 0.444 2.274 - 2TET H32 82 3.337 0.335 2.628 - 2TET H33 83 3.448 0.240 2.399 - 2TET H34 84 3.189 0.195 2.407 - 2TET H35 85 3.130 0.220 2.572 - 2TET H36 86 3.282 0.123 2.549 - 2TET H37 87 3.299 0.809 2.295 - 2TET H38 88 3.546 0.807 2.362 - 3TET C45 89 3.521 0.421 2.440 - 3TET O5 90 3.515 0.515 2.518 - 3TET C46 91 3.636 0.393 2.354 - 3TET C47 92 3.765 0.429 2.393 - 3TET C48 93 3.874 0.413 2.312 - 3TET C49 94 3.855 0.363 2.182 - 3TET C50 95 3.966 0.347 2.086 - 3TET C51 96 3.992 0.226 2.022 - 3TET C52 97 4.104 0.214 1.937 - 3TET C53 98 4.191 0.325 1.909 - 3TET O6 99 4.288 0.296 1.817 - 3TET C54 100 4.335 0.418 1.744 - 3TET C55 101 4.169 0.440 1.989 - 3TET C56 102 4.058 0.450 2.073 - 3TET C57 103 3.908 0.104 2.030 - 3TET C58 104 3.877 0.027 1.908 - 3TET C59 105 3.797 -0.084 1.914 - 3TET C60 106 3.743 -0.133 2.042 - 3TET C61 107 3.786 -0.073 2.160 - 3TET C62 108 3.865 0.049 2.153 - 3TET C63 109 3.731 -0.128 2.298 - 3TET N3 110 3.763 -0.031 2.411 - 3TET C64 111 3.799 -0.262 2.338 - 3TET C65 112 3.724 0.333 2.139 - 3TET C66 113 3.618 0.339 2.225 - 3TET H39 114 3.780 0.475 2.490 - 3TET H40 115 3.976 0.437 2.339 - 3TET H41 116 4.125 0.124 1.881 - 3TET H42 117 4.395 0.379 1.662 - 3TET H43 118 4.387 0.485 1.813 - 3TET H44 119 4.249 0.471 1.702 - 3TET H45 120 4.237 0.525 1.976 - 3TET H46 121 4.043 0.550 2.112 - 3TET H47 122 3.906 0.062 1.809 - 3TET H48 123 3.761 -0.137 1.827 - 3TET H49 124 3.683 -0.223 2.036 - 3TET H50 125 3.897 0.099 2.243 - 3TET H51 126 3.627 -0.156 2.279 - 3TET H52 127 3.842 -0.046 2.472 - 3TET H53 128 3.908 -0.250 2.343 - 3TET H54 129 3.778 -0.328 2.253 - 3TET H55 130 3.766 -0.306 2.433 - 3TET H56 131 3.693 0.289 2.045 - 3TET H57 132 3.520 0.317 2.182 - 4TET C67 133 3.663 0.049 2.463 - 4TET O7 134 3.552 0.057 2.408 - 4TET C68 135 3.682 0.117 2.590 - 4TET C69 136 3.573 0.140 2.671 - 4TET C70 137 3.584 0.212 2.798 - 4TET C71 138 3.708 0.262 2.840 - 4TET C72 139 3.728 0.325 2.969 - 4TET C73 140 3.839 0.300 3.058 - 4TET C74 141 3.842 0.364 3.178 - 4TET C75 142 3.751 0.461 3.215 - 4TET O8 143 3.777 0.528 3.325 - 4TET C76 144 3.734 0.666 3.330 - 4TET C77 145 3.644 0.494 3.131 - 4TET C78 146 3.634 0.419 3.007 - 4TET C79 147 3.934 0.195 3.046 - 4TET C80 148 4.068 0.204 3.084 - 4TET C81 149 4.159 0.101 3.076 - 4TET C82 150 4.120 -0.019 3.022 - 4TET C83 151 3.977 -0.040 2.996 - 4TET C84 152 3.891 0.070 3.013 - 4TET C85 153 3.928 -0.168 2.926 - 4TET N4 154 3.916 -0.139 2.789 - 4TET C86 155 3.793 -0.207 2.984 - 4TET C87 156 3.821 0.240 2.758 - 4TET C88 157 3.804 0.168 2.636 - 4TET H58 158 3.476 0.111 2.632 - 4TET H59 159 3.496 0.223 2.860 - 4TET H60 160 3.932 0.350 3.237 - 4TET H61 161 3.627 0.669 3.360 - 4TET H62 162 3.744 0.719 3.235 - 4TET H63 163 3.787 0.726 3.404 - 4TET H64 164 3.565 0.565 3.148 - 4TET H65 165 3.551 0.443 2.942 - 4TET H66 166 4.114 0.298 3.111 - 4TET H67 167 4.260 0.122 3.109 - 4TET H68 168 4.191 -0.101 3.010 - 4TET H69 169 3.786 0.060 2.985 - 4TET H70 170 3.996 -0.252 2.943 - 4TET H71 171 3.830 -0.093 2.759 - 4TET H72 172 3.794 -0.199 3.092 - 4TET H73 173 3.777 -0.313 2.965 - 4TET H74 174 3.710 -0.146 2.947 - 4TET H75 175 3.917 0.278 2.791 - 4TET H76 176 3.895 0.160 2.578 - 5CAP C89 177 3.288 0.834 2.728 - 5CAP O9 178 3.359 0.957 2.712 - 5CAP H77 179 3.326 0.745 2.675 - 5CAP H78 180 3.182 0.842 2.708 - 5CAP H79 181 3.302 0.811 2.834 - 6CAP C90 182 4.279 -0.110 2.522 - 6CAP C91 183 4.257 -0.071 2.671 - 6CAP C92 184 4.237 0.078 2.678 - 6CAP C93 185 4.388 -0.121 2.746 - 6CAP O10 186 4.149 -0.137 2.731 - 6CAP C94 187 4.024 -0.116 2.697 - 6CAP O11 188 3.986 -0.081 2.587 - 6CAP H80 189 4.374 -0.067 2.490 - 6CAP H81 190 4.203 -0.066 2.456 - 6CAP H82 191 4.281 -0.217 2.496 - 6CAP H83 192 4.145 0.118 2.633 - 6CAP H84 193 4.319 0.132 2.632 - 6CAP H85 194 4.234 0.098 2.786 - 6CAP H86 195 4.477 -0.087 2.692 - 6CAP H87 196 4.381 -0.076 2.846 - 6CAP H88 197 4.393 -0.230 2.751 - 4.35610 4.35610 4.35610 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170000.0 - 197 - 1TET C1 1 3.351 1.135 2.167 - 1TET O1 2 3.248 1.075 2.192 - 1TET C2 3 3.429 1.177 2.280 - 1TET C3 4 3.387 1.156 2.415 - 1TET C4 5 3.461 1.200 2.524 - 1TET C5 6 3.586 1.260 2.502 - 1TET C6 7 3.661 1.316 2.616 - 1TET C7 8 3.804 1.303 2.632 - 1TET C8 9 3.876 1.376 2.726 - 1TET C9 10 3.808 1.442 2.823 - 1TET O2 11 3.889 1.496 2.919 - 1TET C10 12 3.823 1.580 3.016 - 1TET C11 13 3.667 1.451 2.818 - 1TET C12 14 3.595 1.393 2.712 - 1TET C13 15 3.883 1.210 2.552 - 1TET C14 16 4.005 1.251 2.495 - 1TET C15 17 4.085 1.164 2.419 - 1TET C16 18 4.052 1.025 2.410 - 1TET C17 19 3.935 0.978 2.475 - 1TET C18 20 3.855 1.078 2.538 - 1TET C19 21 3.893 0.839 2.451 - 1TET N1 22 3.766 0.835 2.386 - 1TET C20 23 3.893 0.767 2.581 - 1TET C21 24 3.628 1.282 2.372 - 1TET C22 25 3.549 1.249 2.265 - 1TET H1 26 3.282 1.127 2.428 - 1TET H2 27 3.406 1.204 2.617 - 1TET H3 28 3.984 1.368 2.732 - 1TET H4 29 3.794 1.673 2.965 - 1TET H5 30 3.893 1.608 3.095 - 1TET H6 31 3.736 1.532 3.060 - 1TET H7 32 3.615 1.514 2.891 - 1TET H8 33 3.487 1.409 2.703 - 1TET H9 34 4.031 1.354 2.513 - 1TET H10 35 4.180 1.196 2.375 - 1TET H11 36 4.116 0.965 2.347 - 1TET H12 37 3.759 1.059 2.584 - 1TET H13 38 3.964 0.796 2.380 - 1TET H14 39 3.686 0.832 2.450 - 1TET H15 40 3.870 0.660 2.568 - 1TET H16 41 3.820 0.814 2.646 - 1TET H17 42 3.987 0.780 2.635 - 1TET H18 43 3.725 1.328 2.359 - 1TET H19 44 3.576 1.294 2.170 - 2TET C23 45 3.740 0.779 2.261 - 2TET O3 46 3.842 0.754 2.193 - 2TET C24 47 3.600 0.750 2.206 - 2TET C25 48 3.491 0.812 2.272 - 2TET C26 49 3.362 0.790 2.222 - 2TET C27 50 3.341 0.714 2.106 - 2TET C28 51 3.205 0.688 2.052 - 2TET C29 52 3.085 0.654 2.125 - 2TET C30 53 2.958 0.654 2.060 - 2TET C31 54 2.942 0.687 1.924 - 2TET O4 55 2.812 0.696 1.880 - 2TET C32 56 2.789 0.677 1.736 - 2TET C33 57 3.057 0.721 1.850 - 2TET C34 58 3.185 0.725 1.916 - 2TET C35 59 3.088 0.607 2.266 - 2TET C36 60 3.014 0.665 2.364 - 2TET C37 61 3.014 0.618 2.496 - 2TET C38 62 3.108 0.520 2.531 - 2TET C39 63 3.191 0.461 2.430 - 2TET C40 64 3.173 0.500 2.303 - 2TET C41 65 3.278 0.340 2.474 - 2TET N2 66 3.399 0.341 2.390 - 2TET C42 67 3.197 0.207 2.454 - 2TET C43 68 3.452 0.652 2.043 - 2TET C44 69 3.585 0.669 2.094 - 2TET H20 70 3.501 0.878 2.357 - 2TET H21 71 3.276 0.833 2.270 - 2TET H22 72 2.871 0.629 2.120 - 2TET H23 73 2.682 0.669 1.715 - 2TET H24 74 2.838 0.583 1.707 - 2TET H25 75 2.826 0.766 1.684 - 2TET H26 76 3.053 0.757 1.747 - 2TET H27 77 3.268 0.764 1.859 - 2TET H28 78 2.942 0.742 2.335 - 2TET H29 79 2.945 0.655 2.571 - 2TET H30 80 3.113 0.484 2.633 - 2TET H31 81 3.233 0.454 2.225 - 2TET H32 82 3.302 0.354 2.580 - 2TET H33 83 3.423 0.248 2.355 - 2TET H34 84 3.105 0.209 2.514 - 2TET H35 85 3.254 0.117 2.485 - 2TET H36 86 3.170 0.193 2.349 - 2TET H37 87 3.440 0.581 1.961 - 2TET H38 88 3.669 0.622 2.043 - 3TET C45 89 3.509 0.416 2.409 - 3TET O5 90 3.511 0.489 2.508 - 3TET C46 91 3.629 0.404 2.323 - 3TET C47 92 3.749 0.444 2.370 - 3TET C48 93 3.863 0.430 2.291 - 3TET C49 94 3.861 0.373 2.161 - 3TET C50 95 3.980 0.360 2.076 - 3TET C51 96 4.027 0.240 2.015 - 3TET C52 97 4.145 0.241 1.937 - 3TET C53 98 4.226 0.353 1.928 - 3TET O6 99 4.344 0.341 1.868 - 3TET C54 100 4.416 0.462 1.826 - 3TET C55 101 4.182 0.468 1.996 - 3TET C56 102 4.061 0.476 2.062 - 3TET C57 103 3.954 0.116 2.020 - 3TET C58 104 3.914 0.051 1.902 - 3TET C59 105 3.836 -0.068 1.903 - 3TET C60 106 3.792 -0.116 2.027 - 3TET C61 107 3.835 -0.051 2.152 - 3TET C62 108 3.917 0.058 2.148 - 3TET C63 109 3.786 -0.112 2.277 - 3TET N3 110 3.796 -0.033 2.396 - 3TET C64 111 3.867 -0.240 2.298 - 3TET C65 112 3.732 0.329 2.119 - 3TET C66 113 3.619 0.351 2.193 - 3TET H39 114 3.760 0.500 2.463 - 3TET H40 115 3.957 0.461 2.336 - 3TET H41 116 4.195 0.153 1.896 - 3TET H42 117 4.350 0.528 1.767 - 3TET H43 118 4.510 0.440 1.772 - 3TET H44 119 4.456 0.520 1.910 - 3TET H45 120 4.244 0.557 1.998 - 3TET H46 121 4.023 0.565 2.112 - 3TET H47 122 3.945 0.084 1.803 - 3TET H48 123 3.806 -0.121 1.814 - 3TET H49 124 3.716 -0.193 2.037 - 3TET H50 125 3.946 0.097 2.246 - 3TET H51 126 3.680 -0.140 2.266 - 3TET H52 127 3.854 -0.066 2.473 - 3TET H53 128 3.828 -0.296 2.382 - 3TET H54 129 3.970 -0.210 2.319 - 3TET H55 130 3.863 -0.299 2.206 - 3TET H56 131 3.721 0.288 2.019 - 3TET H57 132 3.525 0.324 2.147 - 4TET C67 133 3.699 0.049 2.437 - 4TET O7 134 3.590 0.051 2.379 - 4TET C68 135 3.725 0.134 2.561 - 4TET C69 136 3.621 0.200 2.623 - 4TET C70 137 3.643 0.297 2.722 - 4TET C71 138 3.779 0.323 2.764 - 4TET C72 139 3.806 0.421 2.866 - 4TET C73 140 3.880 0.395 2.986 - 4TET C74 141 3.896 0.509 3.073 - 4TET C75 142 3.837 0.632 3.049 - 4TET O8 143 3.869 0.737 3.122 - 4TET C76 144 3.756 0.829 3.159 - 4TET C77 145 3.764 0.656 2.935 - 4TET C78 146 3.748 0.551 2.845 - 4TET C79 147 3.945 0.272 3.016 - 4TET C80 148 4.068 0.268 3.073 - 4TET C81 149 4.137 0.149 3.099 - 4TET C82 150 4.073 0.027 3.067 - 4TET C83 151 3.944 0.029 3.012 - 4TET C84 152 3.882 0.150 2.993 - 4TET C85 153 3.886 -0.107 2.979 - 4TET N4 154 3.863 -0.111 2.838 - 4TET C86 155 3.749 -0.127 3.052 - 4TET C87 156 3.886 0.262 2.693 - 4TET C88 157 3.856 0.163 2.598 - 4TET H58 158 3.521 0.170 2.595 - 4TET H59 159 3.567 0.360 2.767 - 4TET H60 160 3.958 0.494 3.160 - 4TET H61 161 3.788 0.886 3.246 - 4TET H62 162 3.668 0.774 3.192 - 4TET H63 163 3.732 0.901 3.080 - 4TET H64 164 3.734 0.755 2.904 - 4TET H65 165 3.703 0.566 2.748 - 4TET H66 166 4.127 0.351 3.112 - 4TET H67 167 4.236 0.153 3.144 - 4TET H68 168 4.116 -0.072 3.084 - 4TET H69 169 3.779 0.146 2.962 - 4TET H70 170 3.955 -0.185 3.014 - 4TET H71 171 3.797 -0.041 2.803 - 4TET H72 172 3.711 -0.227 3.032 - 4TET H73 173 3.677 -0.057 3.008 - 4TET H74 174 3.757 -0.105 3.159 - 4TET H75 175 3.986 0.284 2.731 - 4TET H76 176 3.938 0.110 2.550 - 5CAP C89 177 3.332 1.092 1.933 - 5CAP O9 178 3.395 1.166 2.042 - 5CAP H77 179 3.222 1.098 1.937 - 5CAP H78 180 3.349 0.985 1.945 - 5CAP H79 181 3.371 1.120 1.835 - 6CAP C90 182 4.139 -0.386 2.659 - 6CAP C91 183 4.172 -0.240 2.699 - 6CAP C92 184 4.208 -0.150 2.578 - 6CAP C93 185 4.302 -0.252 2.787 - 6CAP O10 186 4.079 -0.190 2.795 - 6CAP C94 187 3.959 -0.152 2.745 - 6CAP O11 188 3.926 -0.151 2.629 - 6CAP H80 189 4.112 -0.444 2.748 - 6CAP H81 190 4.220 -0.433 2.604 - 6CAP H82 191 4.053 -0.388 2.592 - 6CAP H83 192 4.293 -0.195 2.525 - 6CAP H84 193 4.239 -0.051 2.615 - 6CAP H85 194 4.127 -0.153 2.506 - 6CAP H86 195 4.299 -0.328 2.865 - 6CAP H87 196 4.387 -0.279 2.724 - 6CAP H88 197 4.331 -0.154 2.828 - 4.33142 4.33142 4.33142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172000.0 - 197 - 1TET C1 1 3.641 1.107 2.032 - 1TET O1 2 3.551 1.042 1.975 - 1TET C2 3 3.615 1.141 2.177 - 1TET C3 4 3.489 1.133 2.234 - 1TET C4 5 3.468 1.164 2.368 - 1TET C5 6 3.573 1.212 2.452 - 1TET C6 7 3.544 1.262 2.593 - 1TET C7 8 3.621 1.246 2.711 - 1TET C8 9 3.593 1.318 2.832 - 1TET C9 10 3.488 1.412 2.840 - 1TET O2 11 3.462 1.489 2.944 - 1TET C10 12 3.575 1.537 3.018 - 1TET C11 13 3.410 1.422 2.724 - 1TET C12 14 3.434 1.346 2.605 - 1TET C13 15 3.745 1.157 2.708 - 1TET C14 16 3.877 1.201 2.744 - 1TET C15 17 3.992 1.118 2.728 - 1TET C16 18 3.979 0.994 2.672 - 1TET C17 19 3.851 0.944 2.637 - 1TET C18 20 3.735 1.024 2.660 - 1TET C19 21 3.841 0.804 2.587 - 1TET N1 22 3.735 0.792 2.490 - 1TET C20 23 3.813 0.711 2.704 - 1TET C21 24 3.703 1.217 2.392 - 1TET C22 25 3.721 1.181 2.257 - 1TET H1 26 3.406 1.102 2.171 - 1TET H2 27 3.368 1.147 2.403 - 1TET H3 28 3.649 1.288 2.920 - 1TET H4 29 3.549 1.623 3.081 - 1TET H5 30 3.659 1.568 2.955 - 1TET H6 31 3.611 1.456 3.082 - 1TET H7 32 3.324 1.489 2.724 - 1TET H8 33 3.370 1.365 2.520 - 1TET H9 34 3.901 1.303 2.774 - 1TET H10 35 4.091 1.157 2.745 - 1TET H11 36 4.068 0.935 2.655 - 1TET H12 37 3.636 0.999 2.622 - 1TET H13 38 3.939 0.774 2.548 - 1TET H14 39 3.645 0.834 2.515 - 1TET H15 40 3.709 0.720 2.736 - 1TET H16 41 3.878 0.727 2.790 - 1TET H17 42 3.828 0.606 2.675 - 1TET H18 43 3.789 1.265 2.438 - 1TET H19 44 3.817 1.202 2.211 - 2TET C23 45 3.756 0.764 2.362 - 2TET O3 46 3.864 0.759 2.316 - 2TET C24 47 3.647 0.756 2.261 - 2TET C25 48 3.660 0.720 2.129 - 2TET C26 49 3.551 0.711 2.042 - 2TET C27 50 3.422 0.735 2.085 - 2TET C28 51 3.307 0.740 1.991 - 2TET C29 52 3.173 0.705 2.026 - 2TET C30 53 3.069 0.733 1.931 - 2TET C31 54 3.092 0.789 1.811 - 2TET O4 55 2.998 0.818 1.712 - 2TET C32 56 2.864 0.766 1.719 - 2TET C33 57 3.228 0.808 1.770 - 2TET C34 58 3.333 0.785 1.857 - 2TET C35 59 3.123 0.646 2.153 - 2TET C36 60 3.011 0.698 2.224 - 2TET C37 61 2.962 0.640 2.343 - 2TET C38 62 3.037 0.532 2.399 - 2TET C39 63 3.157 0.482 2.341 - 2TET C40 64 3.189 0.532 2.214 - 2TET C41 65 3.232 0.366 2.400 - 2TET N2 66 3.365 0.353 2.343 - 2TET C42 67 3.161 0.237 2.370 - 2TET C43 68 3.410 0.787 2.213 - 2TET C44 69 3.517 0.797 2.303 - 2TET H20 70 3.757 0.689 2.090 - 2TET H21 71 3.567 0.670 1.943 - 2TET H22 72 2.965 0.707 1.941 - 2TET H23 73 2.793 0.832 1.772 - 2TET H24 74 2.870 0.673 1.776 - 2TET H25 75 2.826 0.749 1.619 - 2TET H26 76 3.243 0.830 1.665 - 2TET H27 77 3.432 0.810 1.820 - 2TET H28 78 2.957 0.787 2.196 - 2TET H29 79 2.870 0.672 2.391 - 2TET H30 80 3.004 0.477 2.487 - 2TET H31 81 3.268 0.483 2.158 - 2TET H32 82 3.230 0.379 2.509 - 2TET H33 83 3.376 0.284 2.268 - 2TET H34 84 3.063 0.228 2.418 - 2TET H35 85 3.218 0.152 2.408 - 2TET H36 86 3.163 0.219 2.262 - 2TET H37 87 3.312 0.823 2.244 - 2TET H38 88 3.500 0.846 2.399 - 3TET C45 89 3.482 0.403 2.400 - 3TET O5 90 3.483 0.471 2.506 - 3TET C46 91 3.613 0.386 2.333 - 3TET C47 92 3.729 0.432 2.397 - 3TET C48 93 3.852 0.434 2.330 - 3TET C49 94 3.861 0.397 2.201 - 3TET C50 95 3.997 0.386 2.132 - 3TET C51 96 4.042 0.273 2.061 - 3TET C52 97 4.159 0.284 1.991 - 3TET C53 98 4.239 0.400 1.989 - 3TET O6 99 4.357 0.421 1.924 - 3TET C54 100 4.377 0.338 1.818 - 3TET C55 101 4.190 0.509 2.057 - 3TET C56 102 4.069 0.502 2.129 - 3TET C57 103 3.970 0.138 2.058 - 3TET C58 104 3.957 0.076 1.936 - 3TET C59 105 3.910 -0.054 1.932 - 3TET C60 106 3.861 -0.117 2.045 - 3TET C61 107 3.882 -0.059 2.173 - 3TET C62 108 3.931 0.077 2.180 - 3TET C63 109 3.827 -0.128 2.290 - 3TET N3 110 3.817 -0.036 2.402 - 3TET C64 111 3.933 -0.232 2.332 - 3TET C65 112 3.745 0.358 2.134 - 3TET C66 113 3.623 0.354 2.197 - 3TET H39 114 3.716 0.452 2.503 - 3TET H40 115 3.935 0.476 2.386 - 3TET H41 116 4.203 0.197 1.944 - 3TET H42 117 4.289 0.342 1.752 - 3TET H43 118 4.392 0.234 1.850 - 3TET H44 119 4.462 0.376 1.760 - 3TET H45 120 4.239 0.606 2.048 - 3TET H46 121 4.023 0.590 2.172 - 3TET H47 122 3.963 0.132 1.843 - 3TET H48 123 3.907 -0.103 1.836 - 3TET H49 124 3.818 -0.217 2.039 - 3TET H50 125 3.946 0.126 2.275 - 3TET H51 126 3.729 -0.173 2.270 - 3TET H52 127 3.901 -0.006 2.451 - 3TET H53 128 3.972 -0.295 2.251 - 3TET H54 129 3.896 -0.294 2.415 - 3TET H55 130 4.022 -0.181 2.372 - 3TET H56 131 3.751 0.323 2.031 - 3TET H57 132 3.532 0.324 2.146 - 4TET C67 133 3.702 0.015 2.450 - 4TET O7 134 3.591 -0.022 2.416 - 4TET C68 135 3.717 0.116 2.563 - 4TET C69 136 3.601 0.144 2.642 - 4TET C70 137 3.615 0.242 2.741 - 4TET C71 138 3.729 0.315 2.767 - 4TET C72 139 3.728 0.425 2.862 - 4TET C73 140 3.834 0.454 2.954 - 4TET C74 141 3.821 0.554 3.054 - 4TET C75 142 3.705 0.627 3.061 - 4TET O8 143 3.701 0.728 3.153 - 4TET C76 144 3.579 0.737 3.222 - 4TET C77 145 3.602 0.601 2.974 - 4TET C78 146 3.615 0.501 2.879 - 4TET C79 147 3.971 0.386 2.961 - 4TET C80 148 4.088 0.457 2.967 - 4TET C81 149 4.211 0.393 2.977 - 4TET C82 150 4.215 0.256 2.973 - 4TET C83 151 4.100 0.179 2.964 - 4TET C84 152 3.976 0.246 2.968 - 4TET C85 153 4.103 0.030 2.951 - 4TET N4 154 4.040 0.011 2.818 - 4TET C86 155 4.023 -0.034 3.061 - 4TET C87 156 3.838 0.284 2.684 - 4TET C88 157 3.837 0.183 2.594 - 4TET H58 158 3.508 0.094 2.621 - 4TET H59 159 3.528 0.251 2.807 - 4TET H60 160 3.905 0.576 3.120 - 4TET H61 161 3.501 0.782 3.161 - 4TET H62 162 3.599 0.802 3.309 - 4TET H63 163 3.536 0.640 3.251 - 4TET H64 164 3.509 0.656 2.977 - 4TET H65 165 3.528 0.479 2.819 - 4TET H66 166 4.083 0.564 2.964 - 4TET H67 167 4.300 0.455 2.985 - 4TET H68 168 4.314 0.211 2.968 - 4TET H69 169 3.884 0.190 2.956 - 4TET H70 170 4.205 -0.009 2.953 - 4TET H71 171 3.983 0.087 2.781 - 4TET H72 172 4.014 -0.139 3.030 - 4TET H73 173 3.921 0.005 3.075 - 4TET H74 174 4.069 -0.022 3.159 - 4TET H75 175 3.929 0.335 2.712 - 4TET H76 176 3.932 0.161 2.545 - 5CAP C89 177 3.767 1.103 1.834 - 5CAP O9 178 3.764 1.131 1.976 - 5CAP H77 179 3.757 0.994 1.819 - 5CAP H78 180 3.860 1.133 1.784 - 5CAP H79 181 3.685 1.152 1.780 - 6CAP C90 182 4.150 -0.357 2.592 - 6CAP C91 183 4.076 -0.347 2.724 - 6CAP C92 184 4.136 -0.450 2.818 - 6CAP C93 185 3.925 -0.381 2.707 - 6CAP O10 186 4.092 -0.223 2.797 - 6CAP C94 187 4.042 -0.106 2.742 - 6CAP O11 188 4.010 -0.089 2.626 - 6CAP H80 189 4.151 -0.459 2.555 - 6CAP H81 190 4.253 -0.322 2.602 - 6CAP H82 191 4.107 -0.293 2.514 - 6CAP H83 192 4.093 -0.443 2.918 - 6CAP H84 193 4.244 -0.428 2.823 - 6CAP H85 194 4.132 -0.552 2.780 - 6CAP H86 195 3.889 -0.306 2.636 - 6CAP H87 196 3.905 -0.482 2.670 - 6CAP H88 197 3.866 -0.374 2.798 - 4.34260 4.34260 4.34260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174000.0 - 197 - 1TET C1 1 3.616 1.023 2.041 - 1TET O1 2 3.506 1.003 1.998 - 1TET C2 3 3.624 1.083 2.175 - 1TET C3 4 3.513 1.114 2.259 - 1TET C4 5 3.537 1.172 2.389 - 1TET C5 6 3.664 1.211 2.436 - 1TET C6 7 3.685 1.276 2.573 - 1TET C7 8 3.794 1.238 2.657 - 1TET C8 9 3.809 1.308 2.773 - 1TET C9 10 3.720 1.413 2.819 - 1TET O2 11 3.743 1.461 2.946 - 1TET C10 12 3.675 1.576 2.981 - 1TET C11 13 3.623 1.451 2.736 - 1TET C12 14 3.606 1.386 2.610 - 1TET C13 15 3.877 1.120 2.635 - 1TET C14 16 4.013 1.123 2.644 - 1TET C15 17 4.096 1.014 2.614 - 1TET C16 18 4.033 0.893 2.584 - 1TET C17 19 3.892 0.887 2.568 - 1TET C18 20 3.816 0.996 2.602 - 1TET C19 21 3.828 0.749 2.543 - 1TET N1 22 3.720 0.753 2.452 - 1TET C20 23 3.786 0.682 2.675 - 1TET C21 24 3.770 1.179 2.350 - 1TET C22 25 3.750 1.115 2.228 - 1TET H1 26 3.413 1.085 2.227 - 1TET H2 27 3.449 1.190 2.452 - 1TET H3 28 3.880 1.259 2.840 - 1TET H4 29 3.701 1.655 2.910 - 1TET H5 30 3.704 1.609 3.081 - 1TET H6 31 3.567 1.566 2.970 - 1TET H7 32 3.556 1.532 2.759 - 1TET H8 33 3.522 1.408 2.544 - 1TET H9 34 4.061 1.214 2.679 - 1TET H10 35 4.201 1.029 2.637 - 1TET H11 36 4.098 0.806 2.579 - 1TET H12 37 3.707 0.994 2.604 - 1TET H13 38 3.904 0.688 2.493 - 1TET H14 39 3.630 0.720 2.489 - 1TET H15 40 3.731 0.751 2.741 - 1TET H16 41 3.873 0.652 2.734 - 1TET H17 42 3.723 0.596 2.652 - 1TET H18 43 3.868 1.213 2.380 - 1TET H19 44 3.840 1.090 2.174 - 2TET C23 45 3.727 0.749 2.310 - 2TET O3 46 3.837 0.751 2.254 - 2TET C24 47 3.603 0.750 2.232 - 2TET C25 48 3.488 0.807 2.285 - 2TET C26 49 3.367 0.805 2.212 - 2TET C27 50 3.359 0.738 2.086 - 2TET C28 51 3.237 0.746 2.007 - 2TET C29 52 3.108 0.707 2.055 - 2TET C30 53 2.994 0.725 1.974 - 2TET C31 54 3.006 0.764 1.840 - 2TET O4 55 2.906 0.776 1.752 - 2TET C32 56 2.781 0.720 1.786 - 2TET C33 57 3.134 0.798 1.798 - 2TET C34 58 3.248 0.797 1.876 - 2TET C35 59 3.086 0.654 2.194 - 2TET C36 60 2.986 0.712 2.280 - 2TET C37 61 2.962 0.651 2.406 - 2TET C38 62 3.040 0.538 2.443 - 2TET C39 63 3.140 0.477 2.363 - 2TET C40 64 3.157 0.539 2.236 - 2TET C41 65 3.219 0.353 2.402 - 2TET N2 66 3.345 0.336 2.329 - 2TET C42 67 3.148 0.225 2.369 - 2TET C43 68 3.474 0.675 2.038 - 2TET C44 69 3.592 0.676 2.116 - 2TET H20 70 3.491 0.855 2.381 - 2TET H21 71 3.281 0.862 2.247 - 2TET H22 72 2.901 0.693 2.019 - 2TET H23 73 2.710 0.746 1.706 - 2TET H24 74 2.731 0.744 1.880 - 2TET H25 75 2.794 0.612 1.782 - 2TET H26 76 3.142 0.834 1.696 - 2TET H27 77 3.341 0.834 1.834 - 2TET H28 78 2.935 0.805 2.257 - 2TET H29 79 2.886 0.687 2.474 - 2TET H30 80 3.020 0.493 2.540 - 2TET H31 81 3.221 0.499 2.158 - 2TET H32 82 3.247 0.359 2.508 - 2TET H33 83 3.354 0.251 2.273 - 2TET H34 84 3.051 0.208 2.419 - 2TET H35 85 3.212 0.144 2.406 - 2TET H36 86 3.133 0.227 2.261 - 2TET H37 87 3.469 0.623 1.942 - 2TET H38 88 3.682 0.622 2.088 - 3TET C45 89 3.465 0.390 2.381 - 3TET O5 90 3.459 0.477 2.468 - 3TET C46 91 3.588 0.375 2.304 - 3TET C47 92 3.708 0.418 2.356 - 3TET C48 93 3.823 0.415 2.287 - 3TET C49 94 3.829 0.370 2.155 - 3TET C50 95 3.955 0.371 2.076 - 3TET C51 96 4.015 0.252 2.035 - 3TET C52 97 4.141 0.270 1.976 - 3TET C53 98 4.207 0.394 1.958 - 3TET O6 99 4.335 0.394 1.902 - 3TET C54 100 4.417 0.499 1.954 - 3TET C55 101 4.135 0.511 1.989 - 3TET C56 102 4.013 0.503 2.051 - 3TET C57 103 3.966 0.116 2.050 - 3TET C58 104 3.972 0.025 1.939 - 3TET C59 105 3.938 -0.109 1.953 - 3TET C60 106 3.914 -0.158 2.080 - 3TET C61 107 3.903 -0.076 2.195 - 3TET C62 108 3.929 0.063 2.176 - 3TET C63 109 3.850 -0.130 2.326 - 3TET N3 110 3.818 -0.034 2.429 - 3TET C64 111 3.955 -0.222 2.384 - 3TET C65 112 3.707 0.323 2.096 - 3TET C66 113 3.587 0.324 2.168 - 3TET H39 114 3.723 0.457 2.456 - 3TET H40 115 3.917 0.448 2.331 - 3TET H41 116 4.189 0.180 1.938 - 3TET H42 117 4.519 0.487 1.916 - 3TET H43 118 4.417 0.506 2.063 - 3TET H44 119 4.375 0.594 1.919 - 3TET H45 120 4.166 0.611 1.960 - 3TET H46 121 3.963 0.596 2.075 - 3TET H47 122 3.995 0.061 1.840 - 3TET H48 123 3.944 -0.185 1.875 - 3TET H49 124 3.893 -0.263 2.094 - 3TET H50 125 3.915 0.138 2.253 - 3TET H51 126 3.756 -0.185 2.315 - 3TET H52 127 3.894 -0.002 2.488 - 3TET H53 128 4.054 -0.182 2.360 - 3TET H54 129 3.949 -0.321 2.338 - 3TET H55 130 3.941 -0.244 2.491 - 3TET H56 131 3.712 0.284 1.995 - 3TET H57 132 3.497 0.282 2.123 - 4TET C67 133 3.695 0.019 2.455 - 4TET O7 134 3.599 -0.023 2.388 - 4TET C68 135 3.677 0.124 2.557 - 4TET C69 136 3.551 0.144 2.616 - 4TET C70 137 3.534 0.240 2.715 - 4TET C71 138 3.647 0.321 2.748 - 4TET C72 139 3.636 0.424 2.857 - 4TET C73 140 3.731 0.436 2.968 - 4TET C74 141 3.714 0.540 3.051 - 4TET C75 142 3.607 0.630 3.050 - 4TET O8 143 3.585 0.727 3.143 - 4TET C76 144 3.624 0.706 3.279 - 4TET C77 145 3.512 0.617 2.945 - 4TET C78 146 3.526 0.519 2.853 - 4TET C79 147 3.839 0.335 2.996 - 4TET C80 148 3.970 0.380 3.033 - 4TET C81 149 4.074 0.289 3.043 - 4TET C82 150 4.054 0.153 3.028 - 4TET C83 151 3.927 0.103 2.986 - 4TET C84 152 3.825 0.197 2.972 - 4TET C85 153 3.919 -0.043 2.947 - 4TET N4 154 3.912 -0.050 2.801 - 4TET C86 155 3.786 -0.108 3.004 - 4TET C87 156 3.772 0.303 2.692 - 4TET C88 157 3.785 0.203 2.598 - 4TET H58 158 3.461 0.094 2.582 - 4TET H59 159 3.442 0.246 2.769 - 4TET H60 160 3.788 0.547 3.132 - 4TET H61 161 3.578 0.616 3.320 - 4TET H62 162 3.592 0.789 3.345 - 4TET H63 163 3.732 0.696 3.292 - 4TET H64 164 3.431 0.688 2.938 - 4TET H65 165 3.460 0.518 2.767 - 4TET H66 166 3.983 0.487 3.052 - 4TET H67 167 4.172 0.329 3.067 - 4TET H68 168 4.135 0.084 3.048 - 4TET H69 169 3.727 0.164 2.939 - 4TET H70 170 4.005 -0.093 2.990 - 4TET H71 171 3.852 0.018 2.756 - 4TET H72 172 3.789 -0.215 2.987 - 4TET H73 173 3.700 -0.076 2.943 - 4TET H74 174 3.768 -0.081 3.109 - 4TET H75 175 3.857 0.368 2.711 - 4TET H76 176 3.881 0.189 2.549 - 5CAP C89 177 3.722 0.941 1.847 - 5CAP O9 178 3.727 0.985 1.978 - 5CAP H77 179 3.825 0.914 1.817 - 5CAP H78 180 3.682 1.007 1.769 - 5CAP H79 181 3.669 0.846 1.845 - 6CAP C90 182 4.289 -0.161 2.579 - 6CAP C91 183 4.265 -0.130 2.729 - 6CAP C92 184 4.314 0.012 2.755 - 6CAP C93 185 4.343 -0.224 2.815 - 6CAP O10 186 4.126 -0.149 2.772 - 6CAP C94 187 4.026 -0.068 2.729 - 6CAP O11 188 4.021 -0.021 2.616 - 6CAP H80 189 4.252 -0.262 2.563 - 6CAP H81 190 4.396 -0.156 2.555 - 6CAP H82 191 4.242 -0.088 2.513 - 6CAP H83 192 4.260 0.051 2.841 - 6CAP H84 193 4.304 0.078 2.668 - 6CAP H85 194 4.420 0.015 2.783 - 6CAP H86 195 4.450 -0.208 2.802 - 6CAP H87 196 4.311 -0.208 2.918 - 6CAP H88 197 4.318 -0.326 2.782 - 4.33646 4.33646 4.33646 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202000.0 - 197 - 1TET C1 1 3.499 1.077 2.080 - 1TET O1 2 3.386 1.051 2.052 - 1TET C2 3 3.529 1.133 2.211 - 1TET C3 4 3.443 1.134 2.327 - 1TET C4 5 3.494 1.182 2.449 - 1TET C5 6 3.622 1.233 2.465 - 1TET C6 7 3.663 1.293 2.594 - 1TET C7 8 3.791 1.265 2.657 - 1TET C8 9 3.827 1.336 2.766 - 1TET C9 10 3.741 1.436 2.830 - 1TET O2 11 3.766 1.507 2.947 - 1TET C10 12 3.905 1.502 2.989 - 1TET C11 13 3.609 1.451 2.770 - 1TET C12 14 3.579 1.383 2.656 - 1TET C13 15 3.888 1.155 2.610 - 1TET C14 16 4.020 1.183 2.591 - 1TET C15 17 4.108 1.086 2.552 - 1TET C16 18 4.064 0.954 2.531 - 1TET C17 19 3.926 0.920 2.541 - 1TET C18 20 3.844 1.026 2.584 - 1TET C19 21 3.875 0.780 2.516 - 1TET N1 22 3.748 0.787 2.443 - 1TET C20 23 3.867 0.708 2.647 - 1TET C21 24 3.703 1.234 2.351 - 1TET C22 25 3.662 1.185 2.227 - 1TET H1 26 3.339 1.107 2.315 - 1TET H2 27 3.425 1.193 2.533 - 1TET H3 28 3.913 1.307 2.825 - 1TET H4 29 3.966 1.522 2.901 - 1TET H5 30 3.932 1.406 3.032 - 1TET H6 31 3.935 1.578 3.062 - 1TET H7 32 3.539 1.522 2.814 - 1TET H8 33 3.489 1.406 2.600 - 1TET H9 34 4.060 1.281 2.613 - 1TET H10 35 4.213 1.108 2.537 - 1TET H11 36 4.123 0.873 2.489 - 1TET H12 37 3.737 1.011 2.586 - 1TET H13 38 3.947 0.728 2.453 - 1TET H14 39 3.665 0.749 2.489 - 1TET H15 40 3.961 0.715 2.701 - 1TET H16 41 3.835 0.605 2.633 - 1TET H17 42 3.795 0.768 2.705 - 1TET H18 43 3.802 1.277 2.359 - 1TET H19 44 3.726 1.203 2.142 - 2TET C23 45 3.737 0.782 2.306 - 2TET O3 46 3.846 0.779 2.242 - 2TET C24 47 3.607 0.743 2.248 - 2TET C25 48 3.485 0.780 2.306 - 2TET C26 49 3.364 0.748 2.240 - 2TET C27 50 3.364 0.681 2.115 - 2TET C28 51 3.238 0.676 2.034 - 2TET C29 52 3.113 0.626 2.089 - 2TET C30 53 3.002 0.632 2.007 - 2TET C31 54 3.007 0.672 1.873 - 2TET O4 55 2.895 0.677 1.799 - 2TET C32 56 2.896 0.738 1.671 - 2TET C33 57 3.131 0.707 1.822 - 2TET C34 58 3.244 0.716 1.904 - 2TET C35 59 3.091 0.586 2.230 - 2TET C36 60 2.981 0.637 2.310 - 2TET C37 61 2.951 0.597 2.438 - 2TET C38 62 3.029 0.501 2.489 - 2TET C39 63 3.138 0.440 2.420 - 2TET C40 64 3.164 0.484 2.287 - 2TET C41 65 3.230 0.338 2.492 - 2TET N2 66 3.356 0.319 2.420 - 2TET C42 67 3.159 0.206 2.479 - 2TET C43 68 3.488 0.646 2.054 - 2TET C44 69 3.608 0.674 2.119 - 2TET H20 70 3.489 0.847 2.392 - 2TET H21 71 3.272 0.785 2.285 - 2TET H22 72 2.908 0.606 2.054 - 2TET H23 73 2.953 0.683 1.597 - 2TET H24 74 2.934 0.841 1.670 - 2TET H25 75 2.795 0.746 1.629 - 2TET H26 76 3.140 0.732 1.716 - 2TET H27 77 3.338 0.747 1.860 - 2TET H28 78 2.917 0.716 2.271 - 2TET H29 79 2.879 0.644 2.504 - 2TET H30 80 3.007 0.470 2.590 - 2TET H31 81 3.250 0.442 2.234 - 2TET H32 82 3.240 0.364 2.597 - 2TET H33 83 3.354 0.250 2.345 - 2TET H34 84 3.060 0.221 2.522 - 2TET H35 85 3.214 0.129 2.534 - 2TET H36 86 3.146 0.168 2.377 - 2TET H37 87 3.484 0.587 1.964 - 2TET H38 88 3.707 0.645 2.085 - 3TET C45 89 3.460 0.413 2.419 - 3TET O5 90 3.449 0.514 2.492 - 3TET C46 91 3.581 0.399 2.337 - 3TET C47 92 3.704 0.451 2.377 - 3TET C48 93 3.826 0.446 2.301 - 3TET C49 94 3.825 0.379 2.178 - 3TET C50 95 3.945 0.382 2.093 - 3TET C51 96 3.999 0.263 2.033 - 3TET C52 97 4.106 0.278 1.944 - 3TET C53 98 4.179 0.398 1.937 - 3TET O6 99 4.296 0.391 1.866 - 3TET C54 100 4.373 0.512 1.854 - 3TET C55 101 4.136 0.509 2.007 - 3TET C56 102 4.015 0.500 2.083 - 3TET C57 103 3.928 0.133 2.028 - 3TET C58 104 3.897 0.066 1.904 - 3TET C59 105 3.843 -0.057 1.901 - 3TET C60 106 3.799 -0.115 2.016 - 3TET C61 107 3.816 -0.049 2.144 - 3TET C62 108 3.883 0.076 2.144 - 3TET C63 109 3.770 -0.112 2.270 - 3TET N3 110 3.764 -0.019 2.376 - 3TET C64 111 3.863 -0.231 2.296 - 3TET C65 112 3.704 0.319 2.136 - 3TET C66 113 3.584 0.326 2.211 - 3TET H39 114 3.697 0.509 2.469 - 3TET H40 115 3.916 0.492 2.343 - 3TET H41 116 4.143 0.189 1.896 - 3TET H42 117 4.314 0.597 1.818 - 3TET H43 118 4.451 0.494 1.779 - 3TET H44 119 4.429 0.541 1.944 - 3TET H45 120 4.188 0.605 2.010 - 3TET H46 121 3.982 0.593 2.129 - 3TET H47 122 3.923 0.119 1.813 - 3TET H48 123 3.827 -0.109 1.807 - 3TET H49 124 3.753 -0.214 2.009 - 3TET H50 125 3.914 0.123 2.237 - 3TET H51 126 3.672 -0.157 2.252 - 3TET H52 127 3.848 0.011 2.424 - 3TET H53 128 3.961 -0.189 2.324 - 3TET H54 129 3.872 -0.294 2.207 - 3TET H55 130 3.834 -0.295 2.380 - 3TET H56 131 3.700 0.271 2.038 - 3TET H57 132 3.495 0.281 2.171 - 4TET C67 133 3.649 0.011 2.448 - 4TET O7 134 3.544 -0.025 2.403 - 4TET C68 135 3.653 0.115 2.554 - 4TET C69 136 3.540 0.146 2.630 - 4TET C70 137 3.545 0.254 2.721 - 4TET C71 138 3.669 0.312 2.757 - 4TET C72 139 3.674 0.409 2.871 - 4TET C73 140 3.763 0.396 2.985 - 4TET C74 141 3.764 0.510 3.078 - 4TET C75 142 3.661 0.608 3.066 - 4TET O8 143 3.655 0.709 3.160 - 4TET C76 144 3.776 0.756 3.216 - 4TET C77 145 3.565 0.608 2.965 - 4TET C78 146 3.575 0.514 2.865 - 4TET C79 147 3.863 0.288 3.001 - 4TET C80 148 3.987 0.320 3.059 - 4TET C81 149 4.084 0.221 3.072 - 4TET C82 150 4.053 0.086 3.046 - 4TET C83 151 3.930 0.046 2.984 - 4TET C84 152 3.833 0.152 2.973 - 4TET C85 153 3.899 -0.092 2.937 - 4TET N4 154 3.903 -0.090 2.790 - 4TET C86 155 3.765 -0.139 2.994 - 4TET C87 156 3.785 0.277 2.687 - 4TET C88 157 3.771 0.187 2.582 - 4TET H58 158 3.449 0.091 2.608 - 4TET H59 159 3.461 0.289 2.779 - 4TET H60 160 3.845 0.516 3.151 - 4TET H61 161 3.763 0.848 3.273 - 4TET H62 162 3.844 0.774 3.131 - 4TET H63 163 3.821 0.688 3.289 - 4TET H64 164 3.494 0.692 2.960 - 4TET H65 165 3.497 0.516 2.790 - 4TET H66 166 4.018 0.421 3.088 - 4TET H67 167 4.181 0.258 3.101 - 4TET H68 168 4.131 0.016 3.073 - 4TET H69 169 3.730 0.130 2.948 - 4TET H70 170 3.980 -0.155 2.975 - 4TET H71 171 3.825 -0.067 2.728 - 4TET H72 172 3.684 -0.101 2.931 - 4TET H73 173 3.751 -0.091 3.092 - 4TET H74 174 3.760 -0.246 3.014 - 4TET H75 175 3.883 0.314 2.715 - 4TET H76 176 3.867 0.165 2.535 - 5CAP C89 177 3.574 0.991 1.877 - 5CAP O9 178 3.601 1.060 1.996 - 5CAP H77 179 3.666 0.960 1.829 - 5CAP H78 180 3.501 1.044 1.815 - 5CAP H79 181 3.534 0.889 1.884 - 6CAP C90 182 4.288 -0.133 2.571 - 6CAP C91 183 4.266 -0.105 2.723 - 6CAP C92 184 4.286 0.042 2.754 - 6CAP C93 185 4.370 -0.179 2.812 - 6CAP O10 186 4.133 -0.138 2.773 - 6CAP C94 187 4.020 -0.082 2.717 - 6CAP O11 188 4.014 -0.023 2.614 - 6CAP H80 189 4.250 -0.233 2.545 - 6CAP H81 190 4.394 -0.129 2.542 - 6CAP H82 191 4.239 -0.055 2.513 - 6CAP H83 192 4.393 0.065 2.748 - 6CAP H84 193 4.247 0.065 2.854 - 6CAP H85 194 4.241 0.099 2.673 - 6CAP H86 195 4.370 -0.287 2.795 - 6CAP H87 196 4.473 -0.149 2.788 - 6CAP H88 197 4.352 -0.165 2.919 - 4.34585 4.34585 4.34585 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226000.0 - 197 - 1TET C1 1 3.542 1.038 2.006 - 1TET O1 2 3.426 1.027 1.951 - 1TET C2 3 3.553 1.098 2.137 - 1TET C3 4 3.440 1.130 2.222 - 1TET C4 5 3.460 1.193 2.347 - 1TET C5 6 3.589 1.225 2.392 - 1TET C6 7 3.610 1.301 2.520 - 1TET C7 8 3.727 1.281 2.597 - 1TET C8 9 3.758 1.378 2.696 - 1TET C9 10 3.667 1.480 2.732 - 1TET O2 11 3.701 1.568 2.831 - 1TET C10 12 3.621 1.686 2.853 - 1TET C11 13 3.548 1.484 2.658 - 1TET C12 14 3.521 1.402 2.548 - 1TET C13 15 3.831 1.178 2.582 - 1TET C14 16 3.966 1.206 2.568 - 1TET C15 17 4.066 1.108 2.561 - 1TET C16 18 4.026 0.970 2.558 - 1TET C17 19 3.887 0.940 2.563 - 1TET C18 20 3.797 1.045 2.582 - 1TET C19 21 3.845 0.796 2.547 - 1TET N1 22 3.728 0.779 2.459 - 1TET C20 23 3.812 0.740 2.684 - 1TET C21 24 3.694 1.188 2.309 - 1TET C22 25 3.682 1.117 2.186 - 1TET H1 26 3.340 1.103 2.187 - 1TET H2 27 3.378 1.214 2.414 - 1TET H3 28 3.857 1.380 2.741 - 1TET H4 29 3.669 1.753 2.925 - 1TET H5 30 3.523 1.656 2.890 - 1TET H6 31 3.600 1.752 2.769 - 1TET H7 32 3.478 1.565 2.678 - 1TET H8 33 3.437 1.418 2.483 - 1TET H9 34 3.996 1.311 2.568 - 1TET H10 35 4.169 1.143 2.556 - 1TET H11 36 4.103 0.894 2.548 - 1TET H12 37 3.692 1.019 2.585 - 1TET H13 38 3.927 0.736 2.508 - 1TET H14 39 3.644 0.743 2.502 - 1TET H15 40 3.904 0.747 2.743 - 1TET H16 41 3.775 0.639 2.672 - 1TET H17 42 3.734 0.795 2.738 - 1TET H18 43 3.794 1.225 2.330 - 1TET H19 44 3.770 1.101 2.126 - 2TET C23 45 3.736 0.774 2.321 - 2TET O3 46 3.842 0.782 2.259 - 2TET C24 47 3.611 0.754 2.247 - 2TET C25 48 3.487 0.790 2.305 - 2TET C26 49 3.367 0.778 2.234 - 2TET C27 50 3.370 0.731 2.099 - 2TET C28 51 3.237 0.722 2.037 - 2TET C29 52 3.119 0.672 2.095 - 2TET C30 53 3.002 0.664 2.015 - 2TET C31 54 3.005 0.707 1.881 - 2TET O4 55 2.897 0.700 1.800 - 2TET C32 56 2.763 0.692 1.863 - 2TET C33 57 3.123 0.756 1.823 - 2TET C34 58 3.238 0.766 1.897 - 2TET C35 59 3.121 0.615 2.232 - 2TET C36 60 3.014 0.646 2.314 - 2TET C37 61 2.999 0.578 2.440 - 2TET C38 62 3.092 0.481 2.470 - 2TET C39 63 3.203 0.449 2.391 - 2TET C40 64 3.210 0.510 2.269 - 2TET C41 65 3.294 0.332 2.436 - 2TET N2 66 3.427 0.340 2.385 - 2TET C42 67 3.237 0.195 2.401 - 2TET C43 68 3.492 0.693 2.043 - 2TET C44 69 3.612 0.711 2.114 - 2TET H20 70 3.482 0.834 2.405 - 2TET H21 71 3.274 0.813 2.276 - 2TET H22 72 2.920 0.608 2.057 - 2TET H23 73 2.709 0.604 1.828 - 2TET H24 74 2.717 0.786 1.832 - 2TET H25 75 2.760 0.696 1.973 - 2TET H26 76 3.120 0.787 1.718 - 2TET H27 77 3.329 0.807 1.856 - 2TET H28 78 2.942 0.725 2.295 - 2TET H29 79 2.908 0.599 2.496 - 2TET H30 80 3.068 0.428 2.562 - 2TET H31 81 3.284 0.476 2.196 - 2TET H32 82 3.297 0.348 2.544 - 2TET H33 83 3.450 0.259 2.328 - 2TET H34 84 3.136 0.175 2.438 - 2TET H35 85 3.302 0.115 2.438 - 2TET H36 86 3.229 0.187 2.291 - 2TET H37 87 3.494 0.661 1.940 - 2TET H38 88 3.704 0.693 2.060 - 3TET C45 89 3.530 0.428 2.409 - 3TET O5 90 3.522 0.506 2.500 - 3TET C46 91 3.661 0.421 2.341 - 3TET C47 92 3.782 0.453 2.401 - 3TET C48 93 3.903 0.444 2.335 - 3TET C49 94 3.905 0.404 2.197 - 3TET C50 95 4.034 0.411 2.127 - 3TET C51 96 4.079 0.303 2.053 - 3TET C52 97 4.199 0.325 1.976 - 3TET C53 98 4.254 0.451 1.965 - 3TET O6 99 4.370 0.467 1.886 - 3TET C54 100 4.416 0.594 1.848 - 3TET C55 101 4.203 0.558 2.040 - 3TET C56 102 4.091 0.541 2.115 - 3TET C57 103 4.018 0.171 2.061 - 3TET C58 104 4.004 0.110 1.937 - 3TET C59 105 3.933 -0.011 1.924 - 3TET C60 106 3.872 -0.063 2.039 - 3TET C61 107 3.892 -0.011 2.164 - 3TET C62 108 3.969 0.105 2.173 - 3TET C63 109 3.834 -0.080 2.283 - 3TET N3 110 3.825 0.004 2.396 - 3TET C64 111 3.905 -0.203 2.326 - 3TET C65 112 3.785 0.356 2.136 - 3TET C66 113 3.665 0.371 2.203 - 3TET H39 114 3.792 0.478 2.506 - 3TET H40 115 3.995 0.468 2.386 - 3TET H41 116 4.242 0.247 1.914 - 3TET H42 117 4.505 0.588 1.784 - 3TET H43 118 4.451 0.639 1.941 - 3TET H44 119 4.337 0.653 1.800 - 3TET H45 120 4.257 0.653 2.030 - 3TET H46 121 4.058 0.621 2.180 - 3TET H47 122 4.049 0.143 1.844 - 3TET H48 123 3.919 -0.055 1.825 - 3TET H49 124 3.814 -0.154 2.031 - 3TET H50 125 3.987 0.154 2.269 - 3TET H51 126 3.731 -0.107 2.255 - 3TET H52 127 3.909 0.010 2.452 - 3TET H53 128 3.910 -0.277 2.246 - 3TET H54 129 3.852 -0.254 2.407 - 3TET H55 130 4.005 -0.169 2.354 - 3TET H56 131 3.788 0.310 2.038 - 3TET H57 132 3.574 0.343 2.151 - 4TET C67 133 3.716 0.076 2.436 - 4TET O7 134 3.613 0.072 2.369 - 4TET C68 135 3.722 0.170 2.558 - 4TET C69 136 3.606 0.198 2.632 - 4TET C70 137 3.613 0.285 2.738 - 4TET C71 138 3.728 0.341 2.788 - 4TET C72 139 3.729 0.441 2.901 - 4TET C73 140 3.821 0.440 3.007 - 4TET C74 141 3.815 0.548 3.098 - 4TET C75 142 3.721 0.650 3.087 - 4TET O8 143 3.727 0.747 3.182 - 4TET C76 144 3.611 0.731 3.274 - 4TET C77 145 3.630 0.647 2.980 - 4TET C78 146 3.633 0.546 2.885 - 4TET C79 147 3.931 0.337 3.016 - 4TET C80 148 4.057 0.380 3.055 - 4TET C81 149 4.162 0.292 3.074 - 4TET C82 150 4.149 0.152 3.045 - 4TET C83 151 4.017 0.109 3.008 - 4TET C84 152 3.911 0.203 2.994 - 4TET C85 153 3.993 -0.035 2.967 - 4TET N4 154 3.979 -0.036 2.823 - 4TET C86 155 3.874 -0.100 3.042 - 4TET C87 156 3.844 0.305 2.719 - 4TET C88 157 3.844 0.213 2.611 - 4TET H58 158 3.503 0.179 2.600 - 4TET H59 159 3.518 0.300 2.790 - 4TET H60 160 3.877 0.565 3.185 - 4TET H61 161 3.599 0.626 3.304 - 4TET H62 162 3.524 0.762 3.216 - 4TET H63 163 3.630 0.786 3.367 - 4TET H64 164 3.552 0.723 2.972 - 4TET H65 165 3.558 0.542 2.806 - 4TET H66 166 4.069 0.487 3.069 - 4TET H67 167 4.262 0.320 3.109 - 4TET H68 168 4.237 0.090 3.054 - 4TET H69 169 3.812 0.167 2.967 - 4TET H70 170 4.087 -0.087 2.985 - 4TET H71 171 3.926 0.039 2.778 - 4TET H72 172 3.881 -0.078 3.150 - 4TET H73 173 3.877 -0.208 3.026 - 4TET H74 174 3.781 -0.061 2.999 - 4TET H75 175 3.941 0.337 2.757 - 4TET H76 176 3.940 0.175 2.579 - 5CAP C89 177 3.649 0.943 1.809 - 5CAP O9 178 3.657 1.008 1.940 - 5CAP H77 179 3.751 0.937 1.770 - 5CAP H78 180 3.588 1.006 1.744 - 5CAP H79 181 3.607 0.842 1.815 - 6CAP C90 182 4.091 -0.482 2.862 - 6CAP C91 183 4.060 -0.386 2.745 - 6CAP C92 184 3.933 -0.425 2.674 - 6CAP C93 185 4.184 -0.380 2.651 - 6CAP O10 186 4.041 -0.262 2.814 - 6CAP C94 187 4.002 -0.149 2.748 - 6CAP O11 188 3.992 -0.132 2.631 - 6CAP H80 189 4.188 -0.459 2.906 - 6CAP H81 190 4.081 -0.585 2.827 - 6CAP H82 191 4.014 -0.465 2.939 - 6CAP H83 192 3.854 -0.451 2.745 - 6CAP H84 193 3.952 -0.520 2.623 - 6CAP H85 194 3.888 -0.345 2.613 - 6CAP H86 195 4.191 -0.473 2.595 - 6CAP H87 196 4.183 -0.292 2.585 - 6CAP H88 197 4.271 -0.368 2.714 - 4.34688 4.34688 4.34688 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234000.0 - 197 - 1TET C1 1 3.537 1.930 2.675 - 1TET O1 2 3.433 1.984 2.702 - 1TET C2 3 3.551 1.787 2.710 - 1TET C3 4 3.455 1.712 2.781 - 1TET C4 5 3.469 1.574 2.811 - 1TET C5 6 3.590 1.513 2.782 - 1TET C6 7 3.623 1.369 2.825 - 1TET C7 8 3.688 1.275 2.741 - 1TET C8 9 3.711 1.144 2.791 - 1TET C9 10 3.666 1.104 2.921 - 1TET O2 11 3.696 0.975 2.963 - 1TET C10 12 3.655 0.936 3.096 - 1TET C11 13 3.600 1.197 2.997 - 1TET C12 14 3.581 1.326 2.952 - 1TET C13 15 3.738 1.306 2.603 - 1TET C14 16 3.872 1.284 2.573 - 1TET C15 17 3.922 1.311 2.447 - 1TET C16 18 3.839 1.343 2.339 - 1TET C17 19 3.701 1.364 2.371 - 1TET C18 20 3.655 1.354 2.504 - 1TET C19 21 3.600 1.396 2.269 - 1TET N1 22 3.533 1.270 2.241 - 1TET C20 23 3.662 1.464 2.146 - 1TET C21 24 3.686 1.587 2.717 - 1TET C22 25 3.669 1.721 2.680 - 1TET H1 26 3.358 1.752 2.812 - 1TET H2 27 3.389 1.515 2.854 - 1TET H3 28 3.759 1.073 2.725 - 1TET H4 29 3.695 1.004 3.172 - 1TET H5 30 3.686 0.833 3.111 - 1TET H6 31 3.547 0.932 3.105 - 1TET H7 32 3.559 1.176 3.096 - 1TET H8 33 3.532 1.398 3.016 - 1TET H9 34 3.944 1.254 2.650 - 1TET H10 35 4.027 1.298 2.418 - 1TET H11 36 3.880 1.346 2.239 - 1TET H12 37 3.549 1.357 2.528 - 1TET H13 38 3.526 1.466 2.307 - 1TET H14 39 3.588 1.186 2.223 - 1TET H15 40 3.736 1.398 2.101 - 1TET H16 41 3.708 1.560 2.176 - 1TET H17 42 3.589 1.490 2.068 - 1TET H18 43 3.782 1.539 2.700 - 1TET H19 44 3.750 1.771 2.629 - 2TET C23 45 3.404 1.260 2.193 - 2TET O3 46 3.326 1.354 2.196 - 2TET C24 47 3.360 1.127 2.141 - 2TET C25 48 3.429 1.003 2.167 - 2TET C26 49 3.386 0.882 2.110 - 2TET C27 50 3.278 0.881 2.021 - 2TET C28 51 3.240 0.756 1.957 - 2TET C29 52 3.217 0.633 2.022 - 2TET C30 53 3.182 0.519 1.954 - 2TET C31 54 3.170 0.517 1.812 - 2TET O4 55 3.134 0.409 1.738 - 2TET C32 56 3.198 0.284 1.786 - 2TET C33 57 3.192 0.637 1.747 - 2TET C34 58 3.226 0.757 1.817 - 2TET C35 59 3.224 0.619 2.166 - 2TET C36 60 3.142 0.706 2.243 - 2TET C37 61 3.142 0.716 2.374 - 2TET C38 62 3.204 0.623 2.450 - 2TET C39 63 3.281 0.522 2.389 - 2TET C40 64 3.294 0.526 2.245 - 2TET C41 65 3.362 0.426 2.482 - 2TET N2 66 3.475 0.363 2.407 - 2TET C42 67 3.270 0.312 2.523 - 2TET C43 68 3.208 0.998 2.002 - 2TET C44 69 3.243 1.118 2.065 - 2TET H20 70 3.510 1.010 2.240 - 2TET H21 71 3.444 0.793 2.129 - 2TET H22 72 3.159 0.426 2.004 - 2TET H23 73 3.289 0.301 1.843 - 2TET H24 74 3.219 0.224 1.696 - 2TET H25 75 3.130 0.223 1.846 - 2TET H26 76 3.169 0.649 1.642 - 2TET H27 77 3.238 0.847 1.757 - 2TET H28 78 3.088 0.781 2.185 - 2TET H29 79 3.080 0.791 2.425 - 2TET H30 80 3.201 0.627 2.559 - 2TET H31 81 3.357 0.448 2.205 - 2TET H32 82 3.399 0.482 2.570 - 2TET H33 83 3.443 0.322 2.319 - 2TET H34 84 3.322 0.232 2.576 - 2TET H35 85 3.234 0.270 2.429 - 2TET H36 86 3.187 0.349 2.583 - 2TET H37 87 3.121 0.983 1.937 - 2TET H38 88 3.189 1.211 2.047 - 3TET C45 89 3.609 0.380 2.431 - 3TET O5 90 3.644 0.445 2.528 - 3TET C46 91 3.702 0.318 2.337 - 3TET C47 92 3.661 0.262 2.215 - 3TET C48 93 3.755 0.228 2.119 - 3TET C49 94 3.892 0.235 2.141 - 3TET C50 95 3.989 0.202 2.034 - 3TET C51 96 3.979 0.079 1.953 - 3TET C52 97 4.073 0.065 1.847 - 3TET C53 98 4.175 0.157 1.825 - 3TET O6 99 4.271 0.125 1.732 - 3TET C54 100 4.365 0.224 1.693 - 3TET C55 101 4.183 0.263 1.909 - 3TET C56 102 4.094 0.291 2.009 - 3TET C57 103 3.878 -0.023 1.974 - 3TET C58 104 3.801 -0.069 1.866 - 3TET C59 105 3.703 -0.169 1.877 - 3TET C60 106 3.680 -0.221 2.003 - 3TET C61 107 3.752 -0.172 2.114 - 3TET C62 108 3.854 -0.075 2.101 - 3TET C63 109 3.725 -0.237 2.249 - 3TET N3 110 3.766 -0.155 2.361 - 3TET C64 111 3.794 -0.372 2.264 - 3TET C65 112 3.940 0.279 2.265 - 3TET C66 113 3.841 0.319 2.361 - 3TET H39 114 3.557 0.266 2.183 - 3TET H40 115 3.717 0.199 2.022 - 3TET H41 116 4.076 -0.027 1.788 - 3TET H42 117 4.413 0.211 1.596 - 3TET H43 118 4.456 0.231 1.755 - 3TET H44 119 4.316 0.322 1.688 - 3TET H45 120 4.261 0.338 1.899 - 3TET H46 121 4.108 0.381 2.070 - 3TET H47 122 3.820 -0.036 1.765 - 3TET H48 123 3.653 -0.209 1.789 - 3TET H49 124 3.608 -0.300 2.020 - 3TET H50 125 3.913 -0.035 2.184 - 3TET H51 126 3.617 -0.255 2.257 - 3TET H52 127 3.841 -0.188 2.421 - 3TET H53 128 3.904 -0.362 2.261 - 3TET H54 129 3.766 -0.429 2.175 - 3TET H55 130 3.757 -0.425 2.353 - 3TET H56 131 4.046 0.280 2.287 - 3TET H57 132 3.870 0.322 2.465 - 4TET C67 133 3.688 -0.055 2.417 - 4TET O7 134 3.588 -0.023 2.364 - 4TET C68 135 3.732 0.022 2.530 - 4TET C69 136 3.641 0.108 2.596 - 4TET C70 137 3.684 0.189 2.693 - 4TET C71 138 3.823 0.206 2.721 - 4TET C72 139 3.869 0.306 2.823 - 4TET C73 140 3.974 0.281 2.918 - 4TET C74 141 4.016 0.381 3.004 - 4TET C75 142 3.952 0.508 3.010 - 4TET O8 143 4.011 0.589 3.102 - 4TET C76 144 3.936 0.698 3.153 - 4TET C77 145 3.849 0.535 2.917 - 4TET C78 146 3.805 0.430 2.834 - 4TET C79 147 4.040 0.150 2.930 - 4TET C80 148 4.181 0.148 2.932 - 4TET C81 149 4.248 0.028 2.943 - 4TET C82 150 4.176 -0.092 2.947 - 4TET C83 151 4.035 -0.092 2.946 - 4TET C84 152 3.966 0.034 2.939 - 4TET C85 153 3.956 -0.222 2.942 - 4TET N4 154 3.899 -0.226 2.805 - 4TET C86 155 3.838 -0.227 3.047 - 4TET C87 156 3.918 0.138 2.642 - 4TET C88 157 3.871 0.039 2.553 - 4TET H58 158 3.537 0.100 2.565 - 4TET H59 159 3.613 0.241 2.756 - 4TET H60 160 4.096 0.357 3.073 - 4TET H61 161 3.913 0.763 3.067 - 4TET H62 162 4.001 0.750 3.224 - 4TET H63 163 3.851 0.655 3.206 - 4TET H64 164 3.814 0.638 2.919 - 4TET H65 165 3.717 0.438 2.770 - 4TET H66 166 4.235 0.242 2.927 - 4TET H67 167 4.356 0.032 2.950 - 4TET H68 168 4.234 -0.183 2.951 - 4TET H69 169 3.857 0.037 2.941 - 4TET H70 170 4.018 -0.307 2.971 - 4TET H71 171 3.876 -0.132 2.771 - 4TET H72 172 3.798 -0.329 3.053 - 4TET H73 173 3.757 -0.158 3.021 - 4TET H74 174 3.879 -0.202 3.145 - 4TET H75 175 4.025 0.151 2.650 - 4TET H76 176 3.939 -0.024 2.498 - 5CAP C89 177 3.647 2.125 2.621 - 5CAP O9 178 3.644 1.984 2.612 - 5CAP H77 179 3.641 2.144 2.728 - 5CAP H78 180 3.578 2.186 2.562 - 5CAP H79 181 3.748 2.163 2.601 - 6CAP C90 182 4.110 -0.479 2.506 - 6CAP C91 183 4.037 -0.523 2.639 - 6CAP C92 184 4.132 -0.619 2.720 - 6CAP C93 185 3.910 -0.593 2.601 - 6CAP O10 186 4.020 -0.417 2.737 - 6CAP C94 187 3.943 -0.307 2.706 - 6CAP O11 188 3.895 -0.274 2.599 - 6CAP H80 189 4.135 -0.571 2.451 - 6CAP H81 190 4.203 -0.434 2.540 - 6CAP H82 191 4.050 -0.415 2.441 - 6CAP H83 192 4.223 -0.564 2.748 - 6CAP H84 193 4.152 -0.706 2.655 - 6CAP H85 194 4.099 -0.656 2.816 - 6CAP H86 195 3.869 -0.643 2.689 - 6CAP H87 196 3.834 -0.531 2.552 - 6CAP H88 197 3.924 -0.672 2.526 - 4.34672 4.34672 4.34672 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236000.0 - 197 - 1TET C1 1 3.446 1.117 2.902 - 1TET O1 2 3.446 1.065 3.014 - 1TET C2 3 3.577 1.163 2.849 - 1TET C3 4 3.697 1.145 2.919 - 1TET C4 5 3.821 1.176 2.857 - 1TET C5 6 3.825 1.251 2.731 - 1TET C6 7 3.948 1.301 2.678 - 1TET C7 8 3.996 1.288 2.552 - 1TET C8 9 4.116 1.354 2.516 - 1TET C9 10 4.197 1.416 2.605 - 1TET O2 11 4.307 1.471 2.545 - 1TET C10 12 4.427 1.500 2.618 - 1TET C11 13 4.159 1.418 2.734 - 1TET C12 14 4.032 1.367 2.775 - 1TET C13 15 3.935 1.206 2.448 - 1TET C14 16 3.895 1.267 2.324 - 1TET C15 17 3.834 1.191 2.226 - 1TET C16 18 3.821 1.054 2.246 - 1TET C17 19 3.858 0.989 2.365 - 1TET C18 20 3.916 1.071 2.466 - 1TET C19 21 3.838 0.838 2.381 - 1TET N1 22 3.710 0.789 2.328 - 1TET C20 23 3.852 0.788 2.525 - 1TET C21 24 3.703 1.263 2.664 - 1TET C22 25 3.586 1.216 2.717 - 1TET H1 26 3.689 1.105 3.019 - 1TET H2 27 3.912 1.151 2.913 - 1TET H3 28 4.140 1.352 2.411 - 1TET H4 29 4.498 1.530 2.540 - 1TET H5 30 4.455 1.403 2.662 - 1TET H6 31 4.410 1.579 2.690 - 1TET H7 32 4.230 1.459 2.806 - 1TET H8 33 4.006 1.382 2.879 - 1TET H9 34 3.913 1.373 2.311 - 1TET H10 35 3.806 1.240 2.133 - 1TET H11 36 3.783 0.994 2.163 - 1TET H12 37 3.953 1.021 2.555 - 1TET H13 38 3.927 0.806 2.324 - 1TET H14 39 3.642 0.777 2.403 - 1TET H15 40 3.824 0.684 2.529 - 1TET H16 41 3.782 0.846 2.586 - 1TET H17 42 3.952 0.804 2.568 - 1TET H18 43 3.686 1.315 2.569 - 1TET H19 44 3.498 1.223 2.654 - 2TET C23 45 3.680 0.746 2.198 - 2TET O3 46 3.776 0.738 2.129 - 2TET C24 47 3.546 0.709 2.146 - 2TET C25 48 3.431 0.769 2.198 - 2TET C26 49 3.306 0.734 2.147 - 2TET C27 50 3.288 0.634 2.056 - 2TET C28 51 3.159 0.587 2.015 - 2TET C29 52 3.053 0.557 2.104 - 2TET C30 53 2.925 0.522 2.050 - 2TET C31 54 2.906 0.526 1.908 - 2TET O4 55 2.792 0.503 1.840 - 2TET C32 56 2.668 0.473 1.896 - 2TET C33 57 3.015 0.538 1.825 - 2TET C34 58 3.139 0.569 1.879 - 2TET C35 59 3.069 0.552 2.250 - 2TET C36 60 2.990 0.635 2.323 - 2TET C37 61 3.012 0.648 2.463 - 2TET C38 62 3.115 0.569 2.527 - 2TET C39 63 3.198 0.486 2.457 - 2TET C40 64 3.172 0.474 2.320 - 2TET C41 65 3.306 0.404 2.524 - 2TET N2 66 3.411 0.360 2.430 - 2TET C42 67 3.242 0.279 2.582 - 2TET C43 68 3.406 0.572 2.008 - 2TET C44 69 3.534 0.602 2.056 - 2TET H20 70 3.450 0.847 2.271 - 2TET H21 71 3.215 0.775 2.191 - 2TET H22 72 2.841 0.501 2.115 - 2TET H23 73 2.596 0.555 1.897 - 2TET H24 74 2.678 0.437 2.000 - 2TET H25 75 2.632 0.386 1.840 - 2TET H26 76 3.000 0.526 1.719 - 2TET H27 77 3.217 0.591 1.807 - 2TET H28 78 2.910 0.695 2.278 - 2TET H29 79 2.949 0.714 2.521 - 2TET H30 80 3.131 0.571 2.633 - 2TET H31 81 3.233 0.420 2.247 - 2TET H32 82 3.352 0.461 2.606 - 2TET H33 83 3.383 0.296 2.357 - 2TET H34 84 3.191 0.230 2.498 - 2TET H35 85 3.166 0.302 2.659 - 2TET H36 86 3.311 0.203 2.619 - 2TET H37 87 3.394 0.492 1.936 - 2TET H38 88 3.622 0.557 2.010 - 3TET C45 89 3.528 0.431 2.399 - 3TET O5 90 3.547 0.532 2.462 - 3TET C46 91 3.618 0.381 2.294 - 3TET C47 92 3.753 0.426 2.290 - 3TET C48 93 3.837 0.391 2.190 - 3TET C49 94 3.796 0.307 2.083 - 3TET C50 95 3.885 0.296 1.970 - 3TET C51 96 3.928 0.172 1.921 - 3TET C52 97 4.017 0.178 1.809 - 3TET C53 98 4.057 0.295 1.747 - 3TET O6 99 4.145 0.283 1.641 - 3TET C54 100 4.149 0.402 1.553 - 3TET C55 101 4.013 0.412 1.802 - 3TET C56 102 3.927 0.415 1.911 - 3TET C57 103 3.886 0.038 1.972 - 3TET C58 104 3.833 -0.050 1.885 - 3TET C59 105 3.788 -0.176 1.922 - 3TET C60 106 3.787 -0.214 2.055 - 3TET C61 107 3.844 -0.129 2.150 - 3TET C62 108 3.890 0.002 2.105 - 3TET C63 109 3.849 -0.158 2.302 - 3TET N3 110 3.804 -0.054 2.388 - 3TET C64 111 3.994 -0.194 2.336 - 3TET C65 112 3.665 0.260 2.087 - 3TET C66 113 3.571 0.302 2.189 - 3TET H39 114 3.792 0.493 2.365 - 3TET H40 115 3.942 0.419 2.201 - 3TET H41 116 4.065 0.084 1.780 - 3TET H42 117 4.196 0.492 1.594 - 3TET H43 118 4.045 0.423 1.523 - 3TET H44 119 4.212 0.375 1.467 - 3TET H45 120 4.046 0.508 1.761 - 3TET H46 121 3.895 0.514 1.941 - 3TET H47 122 3.830 -0.032 1.778 - 3TET H48 123 3.749 -0.246 1.850 - 3TET H49 124 3.738 -0.307 2.079 - 3TET H50 125 3.936 0.071 2.175 - 3TET H51 126 3.794 -0.252 2.321 - 3TET H52 127 3.872 0.022 2.401 - 3TET H53 128 4.029 -0.276 2.272 - 3TET H54 129 3.999 -0.223 2.441 - 3TET H55 130 4.058 -0.107 2.316 - 3TET H56 131 3.631 0.190 2.011 - 3TET H57 132 3.469 0.265 2.190 - 4TET C67 133 3.719 -0.067 2.497 - 4TET O7 134 3.672 -0.181 2.515 - 4TET C68 135 3.685 0.047 2.586 - 4TET C69 136 3.594 0.025 2.694 - 4TET C70 137 3.544 0.137 2.765 - 4TET C71 138 3.598 0.265 2.751 - 4TET C72 139 3.556 0.376 2.840 - 4TET C73 140 3.647 0.463 2.906 - 4TET C74 141 3.599 0.567 2.994 - 4TET C75 142 3.467 0.574 3.024 - 4TET O8 143 3.410 0.668 3.106 - 4TET C76 144 3.485 0.755 3.180 - 4TET C77 145 3.375 0.488 2.963 - 4TET C78 146 3.420 0.387 2.875 - 4TET C79 147 3.795 0.461 2.874 - 4TET C80 148 3.869 0.575 2.841 - 4TET C81 149 4.008 0.563 2.817 - 4TET C82 150 4.078 0.444 2.825 - 4TET C83 151 4.005 0.333 2.867 - 4TET C84 152 3.867 0.343 2.892 - 4TET C85 153 4.069 0.204 2.878 - 4TET N4 154 4.021 0.130 2.764 - 4TET C86 155 4.039 0.119 3.005 - 4TET C87 156 3.690 0.286 2.643 - 4TET C88 157 3.729 0.176 2.559 - 4TET H58 158 3.555 -0.073 2.720 - 4TET H59 159 3.465 0.124 2.839 - 4TET H60 160 3.671 0.637 3.035 - 4TET H61 161 3.546 0.700 3.252 - 4TET H62 162 3.413 0.823 3.226 - 4TET H63 163 3.549 0.811 3.111 - 4TET H64 164 3.269 0.497 2.985 - 4TET H65 165 3.345 0.320 2.834 - 4TET H66 166 3.817 0.670 2.841 - 4TET H67 167 4.057 0.656 2.789 - 4TET H68 168 4.186 0.441 2.812 - 4TET H69 169 3.812 0.254 2.922 - 4TET H70 170 4.178 0.212 2.879 - 4TET H71 171 3.921 0.119 2.750 - 4TET H72 172 4.075 0.017 2.989 - 4TET H73 173 3.931 0.109 3.016 - 4TET H74 174 4.089 0.162 3.093 - 4TET H75 175 3.731 0.384 2.622 - 4TET H76 176 3.803 0.192 2.482 - 5CAP C89 177 3.209 1.095 2.890 - 5CAP O9 178 3.331 1.146 2.830 - 5CAP H77 179 3.220 1.005 2.951 - 5CAP H78 180 3.134 1.072 2.814 - 5CAP H79 181 3.176 1.175 2.956 - 6CAP C90 182 4.228 -0.237 2.692 - 6CAP C91 183 4.298 -0.101 2.670 - 6CAP C92 184 4.325 -0.075 2.523 - 6CAP C93 185 4.427 -0.113 2.745 - 6CAP O10 186 4.223 0.004 2.738 - 6CAP C94 187 4.097 0.040 2.691 - 6CAP O11 188 4.040 -0.012 2.591 - 6CAP H80 189 4.185 -0.242 2.793 - 6CAP H81 190 4.291 -0.324 2.679 - 6CAP H82 191 4.137 -0.248 2.632 - 6CAP H83 192 4.357 0.029 2.501 - 6CAP H84 193 4.239 -0.089 2.457 - 6CAP H85 194 4.407 -0.137 2.488 - 6CAP H86 195 4.472 -0.210 2.725 - 6CAP H87 196 4.503 -0.038 2.722 - 6CAP H88 197 4.406 -0.109 2.852 - 4.35008 4.35008 4.35008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254000.0 - 197 - 1TET C1 1 4.050 1.693 2.313 - 1TET O1 2 4.113 1.618 2.234 - 1TET C2 3 3.932 1.636 2.385 - 1TET C3 4 3.882 1.515 2.341 - 1TET C4 5 3.772 1.462 2.411 - 1TET C5 6 3.723 1.520 2.528 - 1TET C6 7 3.610 1.460 2.599 - 1TET C7 8 3.609 1.327 2.647 - 1TET C8 9 3.491 1.274 2.695 - 1TET C9 10 3.377 1.357 2.705 - 1TET O2 11 3.261 1.295 2.752 - 1TET C10 12 3.163 1.385 2.809 - 1TET C11 13 3.380 1.489 2.662 - 1TET C12 14 3.497 1.537 2.603 - 1TET C13 15 3.731 1.233 2.645 - 1TET C14 16 3.861 1.275 2.681 - 1TET C15 17 3.970 1.184 2.685 - 1TET C16 18 3.945 1.045 2.662 - 1TET C17 19 3.813 0.994 2.631 - 1TET C18 20 3.710 1.089 2.619 - 1TET C19 21 3.802 0.844 2.604 - 1TET N1 22 3.712 0.815 2.497 - 1TET C20 23 3.752 0.765 2.728 - 1TET C21 24 3.773 1.652 2.566 - 1TET C22 25 3.874 1.708 2.489 - 1TET H1 26 3.926 1.453 2.264 - 1TET H2 27 3.728 1.369 2.378 - 1TET H3 28 3.481 1.171 2.728 - 1TET H4 29 3.089 1.333 2.870 - 1TET H5 30 3.108 1.448 2.738 - 1TET H6 31 3.205 1.454 2.882 - 1TET H7 32 3.296 1.557 2.665 - 1TET H8 33 3.495 1.639 2.566 - 1TET H9 34 3.880 1.380 2.704 - 1TET H10 35 4.065 1.222 2.719 - 1TET H11 36 4.032 0.982 2.673 - 1TET H12 37 3.608 1.061 2.595 - 1TET H13 38 3.903 0.813 2.573 - 1TET H14 39 3.611 0.806 2.514 - 1TET H15 40 3.737 0.658 2.712 - 1TET H16 41 3.655 0.809 2.755 - 1TET H17 42 3.827 0.778 2.805 - 1TET H18 43 3.727 1.694 2.655 - 1TET H19 44 3.908 1.805 2.522 - 2TET C23 45 3.746 0.766 2.368 - 2TET O3 46 3.860 0.742 2.339 - 2TET C24 47 3.636 0.741 2.275 - 2TET C25 48 3.663 0.678 2.151 - 2TET C26 49 3.569 0.655 2.052 - 2TET C27 50 3.432 0.687 2.080 - 2TET C28 51 3.323 0.669 1.973 - 2TET C29 52 3.188 0.622 2.005 - 2TET C30 53 3.097 0.607 1.903 - 2TET C31 54 3.135 0.629 1.773 - 2TET O4 55 3.050 0.620 1.667 - 2TET C32 56 2.914 0.636 1.674 - 2TET C33 57 3.263 0.681 1.749 - 2TET C34 58 3.355 0.704 1.848 - 2TET C35 59 3.155 0.592 2.145 - 2TET C36 60 3.043 0.657 2.201 - 2TET C37 61 2.998 0.615 2.328 - 2TET C38 62 3.063 0.514 2.398 - 2TET C39 63 3.173 0.458 2.342 - 2TET C40 64 3.213 0.491 2.213 - 2TET C41 65 3.252 0.360 2.425 - 2TET N2 66 3.389 0.345 2.373 - 2TET C42 67 3.194 0.217 2.418 - 2TET C43 68 3.405 0.751 2.202 - 2TET C44 69 3.503 0.768 2.301 - 2TET H20 70 3.767 0.654 2.131 - 2TET H21 71 3.598 0.612 1.957 - 2TET H22 72 2.997 0.576 1.929 - 2TET H23 73 2.855 0.548 1.700 - 2TET H24 74 2.875 0.657 1.574 - 2TET H25 75 2.888 0.720 1.740 - 2TET H26 76 3.282 0.708 1.645 - 2TET H27 77 3.457 0.737 1.828 - 2TET H28 78 2.982 0.734 2.156 - 2TET H29 79 2.910 0.670 2.358 - 2TET H30 80 3.015 0.479 2.490 - 2TET H31 81 3.292 0.433 2.166 - 2TET H32 82 3.257 0.394 2.528 - 2TET H33 83 3.399 0.280 2.295 - 2TET H34 84 3.088 0.219 2.444 - 2TET H35 85 3.246 0.157 2.494 - 2TET H36 86 3.209 0.166 2.321 - 2TET H37 87 3.303 0.789 2.207 - 2TET H38 88 3.472 0.821 2.391 - 3TET C45 89 3.502 0.423 2.418 - 3TET O5 90 3.490 0.496 2.520 - 3TET C46 91 3.631 0.395 2.356 - 3TET C47 92 3.746 0.415 2.427 - 3TET C48 93 3.872 0.388 2.372 - 3TET C49 94 3.888 0.351 2.235 - 3TET C50 95 4.018 0.352 2.165 - 3TET C51 96 4.066 0.259 2.077 - 3TET C52 97 4.181 0.280 2.003 - 3TET C53 98 4.266 0.391 2.028 - 3TET O6 99 4.386 0.422 1.967 - 3TET C54 100 4.376 0.403 1.826 - 3TET C55 101 4.224 0.477 2.128 - 3TET C56 102 4.107 0.459 2.195 - 3TET C57 103 3.983 0.138 2.033 - 3TET C58 104 3.971 0.096 1.901 - 3TET C59 105 3.897 -0.019 1.865 - 3TET C60 106 3.846 -0.103 1.966 - 3TET C61 107 3.849 -0.054 2.101 - 3TET C62 108 3.923 0.059 2.131 - 3TET C63 109 3.784 -0.144 2.204 - 3TET N3 110 3.755 -0.077 2.328 - 3TET C64 111 3.863 -0.273 2.231 - 3TET C65 112 3.771 0.325 2.165 - 3TET C66 113 3.645 0.346 2.226 - 3TET H39 114 3.741 0.440 2.533 - 3TET H40 115 3.965 0.385 2.428 - 3TET H41 116 4.210 0.216 1.920 - 3TET H42 117 4.380 0.299 1.792 - 3TET H43 118 4.456 0.459 1.778 - 3TET H44 119 4.283 0.446 1.788 - 3TET H45 120 4.283 0.567 2.145 - 3TET H46 121 4.087 0.536 2.269 - 3TET H47 122 4.013 0.152 1.818 - 3TET H48 123 3.898 -0.050 1.762 - 3TET H49 124 3.810 -0.199 1.934 - 3TET H50 125 3.933 0.087 2.235 - 3TET H51 126 3.686 -0.174 2.167 - 3TET H52 127 3.831 -0.083 2.396 - 3TET H53 128 3.960 -0.242 2.269 - 3TET H54 129 3.877 -0.323 2.135 - 3TET H55 130 3.818 -0.331 2.312 - 3TET H56 131 3.768 0.302 2.059 - 3TET H57 132 3.553 0.339 2.168 - 4TET C67 133 3.644 -0.003 2.371 - 4TET O7 134 3.538 -0.009 2.307 - 4TET C68 135 3.652 0.082 2.494 - 4TET C69 136 3.542 0.111 2.571 - 4TET C70 137 3.553 0.188 2.690 - 4TET C71 138 3.681 0.228 2.732 - 4TET C72 139 3.682 0.304 2.860 - 4TET C73 140 3.745 0.260 2.979 - 4TET C74 141 3.745 0.346 3.087 - 4TET C75 142 3.679 0.472 3.088 - 4TET O8 143 3.679 0.557 3.194 - 4TET C76 144 3.778 0.546 3.302 - 4TET C77 145 3.609 0.505 2.974 - 4TET C78 146 3.609 0.426 2.859 - 4TET C79 147 3.815 0.132 2.990 - 4TET C80 148 3.934 0.126 3.072 - 4TET C81 149 3.992 0.000 3.093 - 4TET C82 150 3.947 -0.115 3.031 - 4TET C83 151 3.835 -0.109 2.950 - 4TET C84 152 3.761 0.011 2.943 - 4TET C85 153 3.787 -0.233 2.870 - 4TET N4 154 3.806 -0.211 2.731 - 4TET C86 155 3.639 -0.266 2.897 - 4TET C87 156 3.791 0.190 2.668 - 4TET C88 157 3.784 0.115 2.548 - 4TET H58 158 3.449 0.068 2.537 - 4TET H59 159 3.470 0.208 2.758 - 4TET H60 160 3.802 0.313 3.173 - 4TET H61 161 3.775 0.452 3.356 - 4TET H62 162 3.771 0.634 3.366 - 4TET H63 163 3.873 0.561 3.251 - 4TET H64 164 3.558 0.600 2.967 - 4TET H65 165 3.565 0.455 2.764 - 4TET H66 166 3.977 0.214 3.119 - 4TET H67 167 4.076 0.003 3.161 - 4TET H68 168 3.999 -0.210 3.043 - 4TET H69 169 3.665 0.017 2.893 - 4TET H70 170 3.841 -0.321 2.908 - 4TET H71 171 3.755 -0.131 2.692 - 4TET H72 172 3.607 -0.337 2.820 - 4TET H73 173 3.570 -0.181 2.892 - 4TET H74 174 3.632 -0.316 2.993 - 4TET H75 175 3.887 0.222 2.706 - 4TET H76 176 3.871 0.093 2.487 - 5CAP C89 177 4.184 1.893 2.277 - 5CAP O9 178 4.079 1.823 2.348 - 5CAP H77 179 4.183 1.996 2.313 - 5CAP H78 180 4.156 1.894 2.171 - 5CAP H79 181 4.279 1.840 2.289 - 6CAP C90 182 4.168 -0.372 2.507 - 6CAP C91 183 4.147 -0.319 2.652 - 6CAP C92 184 4.204 -0.182 2.671 - 6CAP C93 185 4.224 -0.420 2.740 - 6CAP O10 186 4.009 -0.317 2.707 - 6CAP C94 187 3.919 -0.233 2.663 - 6CAP O11 188 3.924 -0.186 2.551 - 6CAP H80 189 4.129 -0.475 2.507 - 6CAP H81 190 4.276 -0.373 2.488 - 6CAP H82 191 4.121 -0.309 2.431 - 6CAP H83 192 4.159 -0.113 2.600 - 6CAP H84 193 4.314 -0.186 2.666 - 6CAP H85 194 4.186 -0.135 2.768 - 6CAP H86 195 4.218 -0.390 2.845 - 6CAP H87 196 4.175 -0.517 2.734 - 6CAP H88 197 4.326 -0.441 2.706 - 4.34222 4.34222 4.34222 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258000.0 - 197 - 1TET C1 1 3.341 1.131 2.231 - 1TET O1 2 3.224 1.118 2.278 - 1TET C2 3 3.444 1.172 2.327 - 1TET C3 4 3.573 1.217 2.292 - 1TET C4 5 3.669 1.261 2.383 - 1TET C5 6 3.635 1.255 2.522 - 1TET C6 7 3.725 1.313 2.620 - 1TET C7 8 3.854 1.269 2.651 - 1TET C8 9 3.931 1.334 2.752 - 1TET C9 10 3.885 1.447 2.821 - 1TET O2 11 3.959 1.507 2.914 - 1TET C10 12 3.893 1.583 3.017 - 1TET C11 13 3.758 1.494 2.786 - 1TET C12 14 3.686 1.431 2.686 - 1TET C13 15 3.917 1.156 2.586 - 1TET C14 16 4.048 1.167 2.539 - 1TET C15 17 4.119 1.059 2.499 - 1TET C16 18 4.061 0.930 2.495 - 1TET C17 19 3.928 0.919 2.522 - 1TET C18 20 3.856 1.032 2.565 - 1TET C19 21 3.862 0.783 2.514 - 1TET N1 22 3.739 0.786 2.437 - 1TET C20 23 3.837 0.733 2.657 - 1TET C21 24 3.511 1.210 2.560 - 1TET C22 25 3.416 1.167 2.469 - 1TET H1 26 3.598 1.212 2.187 - 1TET H2 27 3.769 1.291 2.354 - 1TET H3 28 4.031 1.300 2.777 - 1TET H4 29 3.862 1.682 2.985 - 1TET H5 30 3.964 1.588 3.099 - 1TET H6 31 3.806 1.526 3.052 - 1TET H7 32 3.715 1.578 2.840 - 1TET H8 33 3.588 1.472 2.666 - 1TET H9 34 4.095 1.265 2.545 - 1TET H10 35 4.220 1.070 2.463 - 1TET H11 36 4.130 0.853 2.460 - 1TET H12 37 3.752 1.021 2.595 - 1TET H13 38 3.928 0.708 2.471 - 1TET H14 39 3.654 0.783 2.493 - 1TET H15 40 3.933 0.719 2.708 - 1TET H16 41 3.788 0.636 2.665 - 1TET H17 42 3.777 0.807 2.712 - 1TET H18 43 3.481 1.202 2.664 - 1TET H19 44 3.323 1.126 2.506 - 2TET C23 45 3.732 0.761 2.300 - 2TET O3 46 3.836 0.746 2.243 - 2TET C24 47 3.603 0.751 2.231 - 2TET C25 48 3.600 0.682 2.108 - 2TET C26 49 3.479 0.671 2.042 - 2TET C27 50 3.359 0.723 2.091 - 2TET C28 51 3.234 0.689 2.016 - 2TET C29 52 3.107 0.657 2.076 - 2TET C30 53 2.989 0.649 1.990 - 2TET C31 54 2.998 0.644 1.856 - 2TET O4 55 2.884 0.629 1.782 - 2TET C32 56 2.885 0.638 1.639 - 2TET C33 57 3.122 0.681 1.803 - 2TET C34 58 3.233 0.704 1.878 - 2TET C35 59 3.091 0.621 2.220 - 2TET C36 60 2.982 0.672 2.287 - 2TET C37 61 2.946 0.614 2.409 - 2TET C38 62 3.027 0.519 2.469 - 2TET C39 63 3.151 0.479 2.411 - 2TET C40 64 3.174 0.529 2.284 - 2TET C41 65 3.243 0.376 2.475 - 2TET N2 66 3.368 0.352 2.405 - 2TET C42 67 3.179 0.243 2.480 - 2TET C43 68 3.363 0.795 2.207 - 2TET C44 69 3.484 0.805 2.278 - 2TET H20 70 3.688 0.637 2.064 - 2TET H21 71 3.478 0.604 1.956 - 2TET H22 72 2.895 0.627 2.038 - 2TET H23 73 2.906 0.739 1.604 - 2TET H24 74 2.787 0.614 1.597 - 2TET H25 75 2.957 0.573 1.589 - 2TET H26 76 3.133 0.686 1.695 - 2TET H27 77 3.329 0.735 1.836 - 2TET H28 78 2.921 0.745 2.235 - 2TET H29 79 2.854 0.651 2.452 - 2TET H30 80 3.004 0.485 2.570 - 2TET H31 81 3.261 0.492 2.230 - 2TET H32 82 3.262 0.407 2.579 - 2TET H33 83 3.380 0.261 2.360 - 2TET H34 84 3.087 0.247 2.538 - 2TET H35 85 3.244 0.170 2.528 - 2TET H36 86 3.147 0.211 2.381 - 2TET H37 87 3.275 0.843 2.246 - 2TET H38 88 3.483 0.853 2.374 - 3TET C45 89 3.479 0.425 2.417 - 3TET O5 90 3.474 0.529 2.493 - 3TET C46 91 3.596 0.406 2.332 - 3TET C47 92 3.574 0.361 2.200 - 3TET C48 93 3.684 0.341 2.113 - 3TET C49 94 3.815 0.368 2.157 - 3TET C50 95 3.933 0.355 2.064 - 3TET C51 96 3.960 0.230 1.994 - 3TET C52 97 4.070 0.225 1.909 - 3TET C53 98 4.163 0.333 1.906 - 3TET O6 99 4.287 0.338 1.843 - 3TET C54 100 4.337 0.228 1.766 - 3TET C55 101 4.133 0.448 1.974 - 3TET C56 102 4.021 0.462 2.054 - 3TET C57 103 3.876 0.113 2.013 - 3TET C58 104 3.832 0.042 1.903 - 3TET C59 105 3.758 -0.077 1.918 - 3TET C60 106 3.732 -0.133 2.046 - 3TET C61 107 3.785 -0.061 2.158 - 3TET C62 108 3.852 0.062 2.143 - 3TET C63 109 3.784 -0.116 2.295 - 3TET N3 110 3.790 -0.015 2.404 - 3TET C64 111 3.901 -0.219 2.315 - 3TET C65 112 3.837 0.410 2.289 - 3TET C66 113 3.727 0.434 2.379 - 3TET H39 114 3.480 0.340 2.152 - 3TET H40 115 3.672 0.314 2.009 - 3TET H41 116 4.089 0.138 1.848 - 3TET H42 117 4.355 0.141 1.830 - 3TET H43 118 4.437 0.258 1.735 - 3TET H44 119 4.273 0.205 1.681 - 3TET H45 120 4.202 0.532 1.974 - 3TET H46 121 3.994 0.550 2.112 - 3TET H47 122 3.853 0.081 1.804 - 3TET H48 123 3.720 -0.133 1.833 - 3TET H49 124 3.684 -0.228 2.065 - 3TET H50 125 3.897 0.117 2.224 - 3TET H51 126 3.697 -0.180 2.316 - 3TET H52 127 3.873 -0.019 2.461 - 3TET H53 128 3.885 -0.302 2.244 - 3TET H54 129 3.893 -0.255 2.418 - 3TET H55 130 3.992 -0.164 2.292 - 3TET H56 131 3.940 0.430 2.314 - 3TET H57 132 3.743 0.473 2.479 - 4TET C67 133 3.691 0.067 2.446 - 4TET O7 134 3.577 0.064 2.398 - 4TET C68 135 3.714 0.165 2.561 - 4TET C69 136 3.833 0.225 2.599 - 4TET C70 137 3.840 0.321 2.707 - 4TET C71 138 3.733 0.350 2.784 - 4TET C72 139 3.741 0.441 2.902 - 4TET C73 140 3.844 0.437 2.999 - 4TET C74 141 3.844 0.545 3.097 - 4TET C75 142 3.754 0.646 3.105 - 4TET O8 143 3.762 0.721 3.220 - 4TET C76 144 3.662 0.820 3.222 - 4TET C77 145 3.649 0.639 3.010 - 4TET C78 146 3.643 0.536 2.912 - 4TET C79 147 3.942 0.333 3.012 - 4TET C80 148 4.072 0.372 3.056 - 4TET C81 149 4.179 0.278 3.069 - 4TET C82 150 4.152 0.144 3.050 - 4TET C83 151 4.027 0.106 3.001 - 4TET C84 152 3.920 0.195 2.988 - 4TET C85 153 4.002 -0.046 2.962 - 4TET N4 154 3.958 -0.041 2.823 - 4TET C86 155 3.889 -0.109 3.040 - 4TET C87 156 3.614 0.289 2.754 - 4TET C88 157 3.604 0.210 2.636 - 4TET H58 158 3.924 0.211 2.542 - 4TET H59 159 3.932 0.375 2.728 - 4TET H60 160 3.917 0.547 3.176 - 4TET H61 161 3.684 0.896 3.297 - 4TET H62 162 3.566 0.770 3.241 - 4TET H63 163 3.650 0.875 3.128 - 4TET H64 164 3.568 0.711 3.021 - 4TET H65 165 3.556 0.546 2.848 - 4TET H66 166 4.104 0.474 3.080 - 4TET H67 167 4.282 0.294 3.097 - 4TET H68 168 4.229 0.070 3.064 - 4TET H69 169 3.824 0.153 2.958 - 4TET H70 170 4.093 -0.102 2.979 - 4TET H71 171 3.876 0.014 2.797 - 4TET H72 172 3.790 -0.066 3.022 - 4TET H73 173 3.899 -0.103 3.150 - 4TET H74 174 3.892 -0.212 3.001 - 4TET H75 175 3.521 0.302 2.810 - 4TET H76 176 3.504 0.171 2.614 - 5CAP C89 177 3.262 1.078 2.016 - 5CAP O9 178 3.374 1.111 2.098 - 5CAP H77 179 3.210 0.987 2.043 - 5CAP H78 180 3.300 1.053 1.916 - 5CAP H79 181 3.187 1.157 2.007 - 6CAP C90 182 4.359 -0.234 2.705 - 6CAP C91 183 4.232 -0.191 2.636 - 6CAP C92 184 4.169 -0.320 2.582 - 6CAP C93 185 4.259 -0.078 2.531 - 6CAP O10 186 4.143 -0.145 2.739 - 6CAP C94 187 4.034 -0.074 2.719 - 6CAP O11 188 3.983 -0.048 2.614 - 6CAP H80 189 4.434 -0.265 2.631 - 6CAP H81 190 4.347 -0.326 2.765 - 6CAP H82 191 4.394 -0.151 2.767 - 6CAP H83 192 4.093 -0.302 2.506 - 6CAP H84 193 4.139 -0.387 2.663 - 6CAP H85 194 4.240 -0.379 2.523 - 6CAP H86 195 4.266 0.025 2.567 - 6CAP H87 196 4.347 -0.100 2.470 - 6CAP H88 197 4.175 -0.075 2.461 - 4.33113 4.33113 4.33113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260000.0 - 197 - 1TET C1 1 3.812 1.485 2.694 - 1TET O1 2 3.877 1.473 2.591 - 1TET C2 3 3.702 1.386 2.707 - 1TET C3 4 3.686 1.276 2.621 - 1TET C4 5 3.588 1.179 2.646 - 1TET C5 6 3.499 1.194 2.757 - 1TET C6 7 3.391 1.097 2.775 - 1TET C7 8 3.401 0.957 2.761 - 1TET C8 9 3.277 0.876 2.759 - 1TET C9 10 3.158 0.930 2.796 - 1TET O2 11 3.049 0.848 2.802 - 1TET C10 12 2.924 0.912 2.841 - 1TET C11 13 3.150 1.075 2.809 - 1TET C12 14 3.266 1.152 2.798 - 1TET C13 15 3.533 0.886 2.738 - 1TET C14 16 3.647 0.919 2.820 - 1TET C15 17 3.763 0.847 2.807 - 1TET C16 18 3.777 0.745 2.713 - 1TET C17 19 3.666 0.712 2.628 - 1TET C18 20 3.547 0.785 2.637 - 1TET C19 21 3.686 0.598 2.530 - 1TET N1 22 3.626 0.631 2.402 - 1TET C20 23 3.612 0.474 2.581 - 1TET C21 24 3.509 1.307 2.840 - 1TET C22 25 3.609 1.396 2.815 - 1TET H1 26 3.763 1.267 2.545 - 1TET H2 27 3.580 1.092 2.581 - 1TET H3 28 3.292 0.768 2.759 - 1TET H4 29 2.841 0.849 2.810 - 1TET H5 30 2.909 1.003 2.785 - 1TET H6 31 2.921 0.927 2.950 - 1TET H7 32 3.061 1.132 2.832 - 1TET H8 33 3.252 1.260 2.789 - 1TET H9 34 3.640 1.002 2.891 - 1TET H10 35 3.857 0.874 2.854 - 1TET H11 36 3.870 0.689 2.704 - 1TET H12 37 3.453 0.767 2.583 - 1TET H13 38 3.793 0.577 2.524 - 1TET H14 39 3.532 0.667 2.396 - 1TET H15 40 3.632 0.390 2.515 - 1TET H16 41 3.506 0.498 2.581 - 1TET H17 42 3.637 0.444 2.684 - 1TET H18 43 3.438 1.318 2.921 - 1TET H19 44 3.602 1.493 2.862 - 2TET C23 45 3.679 0.619 2.276 - 2TET O3 46 3.792 0.568 2.268 - 2TET C24 47 3.610 0.679 2.161 - 2TET C25 48 3.653 0.652 2.023 - 2TET C26 49 3.598 0.716 1.913 - 2TET C27 50 3.495 0.809 1.934 - 2TET C28 51 3.433 0.878 1.820 - 2TET C29 52 3.296 0.905 1.806 - 2TET C30 53 3.255 0.983 1.697 - 2TET C31 54 3.348 1.045 1.608 - 2TET O4 55 3.305 1.121 1.507 - 2TET C32 56 3.388 1.206 1.426 - 2TET C33 57 3.486 1.010 1.619 - 2TET C34 58 3.524 0.926 1.723 - 2TET C35 59 3.198 0.845 1.895 - 2TET C36 60 3.116 0.931 1.974 - 2TET C37 61 3.027 0.875 2.066 - 2TET C38 62 3.011 0.736 2.071 - 2TET C39 63 3.089 0.649 1.998 - 2TET C40 64 3.175 0.707 1.902 - 2TET C41 65 3.081 0.500 2.017 - 2TET N2 66 3.213 0.441 2.018 - 2TET C42 67 3.005 0.445 1.898 - 2TET C43 68 3.450 0.827 2.070 - 2TET C44 69 3.506 0.767 2.180 - 2TET H20 70 3.731 0.579 2.003 - 2TET H21 71 3.636 0.686 1.816 - 2TET H22 72 3.148 0.997 1.689 - 2TET H23 73 3.330 1.277 1.366 - 2TET H24 74 3.449 1.148 1.356 - 2TET H25 75 3.462 1.260 1.487 - 2TET H26 76 3.563 1.053 1.556 - 2TET H27 77 3.629 0.904 1.735 - 2TET H28 78 3.138 1.038 1.963 - 2TET H29 79 2.973 0.942 2.131 - 2TET H30 80 2.936 0.699 2.141 - 2TET H31 81 3.237 0.634 1.849 - 2TET H32 82 3.027 0.478 2.109 - 2TET H33 83 3.244 0.397 1.931 - 2TET H34 84 3.052 0.474 1.804 - 2TET H35 85 2.905 0.489 1.899 - 2TET H36 86 2.996 0.336 1.903 - 2TET H37 87 3.371 0.899 2.090 - 2TET H38 88 3.460 0.795 2.274 - 3TET C45 89 3.291 0.424 2.129 - 3TET O5 90 3.234 0.459 2.237 - 3TET C46 91 3.422 0.365 2.124 - 3TET C47 92 3.499 0.320 2.233 - 3TET C48 93 3.616 0.245 2.210 - 3TET C49 94 3.667 0.220 2.081 - 3TET C50 95 3.793 0.137 2.061 - 3TET C51 96 3.818 0.009 2.117 - 3TET C52 97 3.940 -0.053 2.090 - 3TET C53 98 4.036 0.007 2.012 - 3TET O6 99 4.155 -0.064 2.007 - 3TET C54 100 4.264 0.012 1.941 - 3TET C55 101 4.011 0.131 1.954 - 3TET C56 102 3.888 0.194 1.980 - 3TET C57 103 3.724 -0.061 2.206 - 3TET C58 104 3.593 -0.084 2.164 - 3TET C59 105 3.499 -0.126 2.256 - 3TET C60 106 3.539 -0.164 2.385 - 3TET C61 107 3.670 -0.148 2.427 - 3TET C62 108 3.763 -0.105 2.336 - 3TET C63 109 3.693 -0.187 2.573 - 3TET N3 110 3.755 -0.070 2.639 - 3TET C64 111 3.788 -0.306 2.567 - 3TET C65 112 3.596 0.269 1.970 - 3TET C66 113 3.477 0.338 1.993 - 3TET H39 114 3.457 0.340 2.332 - 3TET H40 115 3.663 0.200 2.296 - 3TET H41 116 3.954 -0.156 2.123 - 3TET H42 117 4.259 0.001 1.832 - 3TET H43 118 4.358 -0.027 1.982 - 3TET H44 119 4.268 0.118 1.965 - 3TET H45 120 4.090 0.186 1.903 - 3TET H46 121 3.874 0.299 1.955 - 3TET H47 122 3.561 -0.054 2.064 - 3TET H48 123 3.394 -0.128 2.230 - 3TET H49 124 3.463 -0.207 2.451 - 3TET H50 125 3.864 -0.077 2.366 - 3TET H51 126 3.606 -0.217 2.631 - 3TET H52 127 3.851 -0.044 2.618 - 3TET H53 128 3.730 -0.397 2.546 - 3TET H54 129 3.835 -0.323 2.664 - 3TET H55 130 3.869 -0.292 2.495 - 3TET H56 131 3.630 0.263 1.866 - 3TET H57 132 3.420 0.379 1.910 - 4TET C67 133 3.690 -0.005 2.746 - 4TET O7 134 3.594 -0.060 2.802 - 4TET C68 135 3.757 0.122 2.803 - 4TET C69 136 3.715 0.173 2.925 - 4TET C70 137 3.763 0.290 2.981 - 4TET C71 138 3.872 0.364 2.927 - 4TET C72 139 3.933 0.489 2.984 - 4TET C73 140 4.071 0.526 2.975 - 4TET C74 141 4.114 0.651 3.032 - 4TET C75 142 4.032 0.733 3.100 - 4TET O8 143 4.068 0.851 3.161 - 4TET C76 144 4.198 0.852 3.220 - 4TET C77 145 3.894 0.695 3.102 - 4TET C78 146 3.843 0.577 3.051 - 4TET C79 147 4.168 0.439 2.914 - 4TET C80 148 4.255 0.500 2.814 - 4TET C81 149 4.340 0.409 2.749 - 4TET C82 150 4.339 0.271 2.772 - 4TET C83 151 4.262 0.217 2.877 - 4TET C84 152 4.179 0.305 2.946 - 4TET C85 153 4.271 0.066 2.900 - 4TET N4 154 4.153 0.012 2.834 - 4TET C86 155 4.281 0.033 3.046 - 4TET C87 156 3.912 0.313 2.802 - 4TET C88 157 3.860 0.196 2.746 - 4TET H58 158 3.636 0.126 2.983 - 4TET H59 159 3.725 0.323 3.077 - 4TET H60 160 4.216 0.683 3.017 - 4TET H61 161 4.209 0.925 3.301 - 4TET H62 162 4.277 0.882 3.150 - 4TET H63 163 4.220 0.755 3.267 - 4TET H64 164 3.826 0.764 3.150 - 4TET H65 165 3.737 0.557 3.056 - 4TET H66 166 4.252 0.607 2.794 - 4TET H67 167 4.411 0.446 2.674 - 4TET H68 168 4.397 0.199 2.716 - 4TET H69 169 4.121 0.273 3.032 - 4TET H70 170 4.359 0.026 2.848 - 4TET H71 171 4.065 0.060 2.849 - 4TET H72 172 4.283 -0.077 3.049 - 4TET H73 173 4.187 0.063 3.095 - 4TET H74 174 4.365 0.078 3.099 - 4TET H75 175 3.988 0.374 2.752 - 4TET H76 176 3.904 0.165 2.651 - 5CAP C89 177 3.957 1.651 2.794 - 5CAP O9 178 3.840 1.570 2.799 - 5CAP H77 179 3.974 1.700 2.891 - 5CAP H78 180 3.950 1.732 2.719 - 5CAP H79 181 4.038 1.582 2.769 - 6CAP C90 182 4.212 -0.249 2.491 - 6CAP C91 183 4.282 -0.117 2.507 - 6CAP C92 184 4.212 -0.022 2.415 - 6CAP C93 185 4.430 -0.124 2.467 - 6CAP O10 186 4.277 -0.081 2.648 - 6CAP C94 187 4.160 -0.045 2.709 - 6CAP O11 188 4.051 -0.063 2.662 - 6CAP H80 189 4.103 -0.243 2.491 - 6CAP H81 190 4.251 -0.308 2.575 - 6CAP H82 191 4.239 -0.305 2.400 - 6CAP H83 192 4.103 -0.020 2.421 - 6CAP H84 193 4.239 -0.046 2.311 - 6CAP H85 194 4.243 0.082 2.427 - 6CAP H86 195 4.440 -0.133 2.358 - 6CAP H87 196 4.482 -0.035 2.503 - 6CAP H88 197 4.474 -0.214 2.511 - 4.35268 4.35268 4.35268 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266000.0 - 197 - 1TET C1 1 3.355 1.324 2.760 - 1TET O1 2 3.348 1.366 2.875 - 1TET C2 3 3.429 1.197 2.744 - 1TET C3 4 3.457 1.161 2.606 - 1TET C4 5 3.522 1.041 2.586 - 1TET C5 6 3.570 0.958 2.689 - 1TET C6 7 3.647 0.836 2.656 - 1TET C7 8 3.757 0.835 2.559 - 1TET C8 9 3.827 0.717 2.525 - 1TET C9 10 3.795 0.600 2.592 - 1TET O2 11 3.864 0.484 2.565 - 1TET C10 12 4.007 0.476 2.543 - 1TET C11 13 3.697 0.605 2.694 - 1TET C12 14 3.621 0.719 2.720 - 1TET C13 15 3.795 0.958 2.489 - 1TET C14 16 3.817 1.082 2.555 - 1TET C15 17 3.823 1.198 2.474 - 1TET C16 18 3.818 1.199 2.335 - 1TET C17 19 3.813 1.076 2.270 - 1TET C18 20 3.802 0.959 2.347 - 1TET C19 21 3.812 1.068 2.119 - 1TET N1 22 3.684 1.027 2.077 - 1TET C20 23 3.924 0.971 2.065 - 1TET C21 24 3.528 0.994 2.823 - 1TET C22 25 3.461 1.109 2.844 - 1TET H1 26 3.438 1.219 2.517 - 1TET H2 27 3.543 1.029 2.480 - 1TET H3 28 3.907 0.716 2.450 - 1TET H4 29 4.054 0.421 2.626 - 1TET H5 30 4.057 0.572 2.537 - 1TET H6 31 4.028 0.414 2.455 - 1TET H7 32 3.683 0.523 2.764 - 1TET H8 33 3.542 0.707 2.793 - 1TET H9 34 3.814 1.098 2.662 - 1TET H10 35 3.830 1.296 2.521 - 1TET H11 36 3.815 1.292 2.278 - 1TET H12 37 3.783 0.865 2.296 - 1TET H13 38 3.834 1.169 2.081 - 1TET H14 39 3.645 0.946 2.126 - 1TET H15 40 3.919 0.872 2.109 - 1TET H16 41 4.024 1.004 2.092 - 1TET H17 42 3.922 0.961 1.956 - 1TET H18 43 3.551 0.925 2.903 - 1TET H19 44 3.425 1.144 2.940 - 2TET C23 45 3.586 1.112 2.025 - 2TET O3 46 3.597 1.236 2.023 - 2TET C24 47 3.448 1.069 2.022 - 2TET C25 48 3.425 0.949 1.952 - 2TET C26 49 3.300 0.908 1.914 - 2TET C27 50 3.190 0.984 1.952 - 2TET C28 51 3.055 0.929 1.936 - 2TET C29 52 3.007 0.802 1.983 - 2TET C30 53 2.880 0.756 1.949 - 2TET C31 54 2.803 0.829 1.862 - 2TET O4 55 2.686 0.776 1.816 - 2TET C32 56 2.614 0.844 1.714 - 2TET C33 57 2.842 0.961 1.829 - 2TET C34 58 2.969 1.007 1.869 - 2TET C35 59 3.093 0.710 2.058 - 2TET C36 60 3.093 0.573 2.027 - 2TET C37 61 3.181 0.485 2.093 - 2TET C38 62 3.264 0.529 2.196 - 2TET C39 63 3.269 0.662 2.227 - 2TET C40 64 3.178 0.753 2.164 - 2TET C41 65 3.369 0.716 2.325 - 2TET N2 66 3.496 0.642 2.317 - 2TET C42 67 3.307 0.710 2.461 - 2TET C43 68 3.207 1.103 2.023 - 2TET C44 69 3.335 1.149 2.054 - 2TET H20 70 3.508 0.887 1.917 - 2TET H21 71 3.278 0.814 1.863 - 2TET H22 72 2.837 0.665 1.991 - 2TET H23 73 2.565 0.937 1.745 - 2TET H24 74 2.534 0.777 1.683 - 2TET H25 75 2.682 0.869 1.632 - 2TET H26 76 2.795 1.024 1.755 - 2TET H27 77 3.003 1.105 1.833 - 2TET H28 78 3.035 0.534 1.946 - 2TET H29 79 3.181 0.378 2.071 - 2TET H30 80 3.328 0.458 2.249 - 2TET H31 81 3.181 0.859 2.184 - 2TET H32 82 3.382 0.822 2.303 - 2TET H33 83 3.510 0.557 2.371 - 2TET H34 84 3.219 0.775 2.462 - 2TET H35 85 3.367 0.763 2.536 - 2TET H36 86 3.289 0.606 2.489 - 2TET H37 87 3.122 1.166 2.046 - 2TET H38 88 3.345 1.246 2.101 - 3TET C45 89 3.583 0.656 2.210 - 3TET O5 90 3.571 0.745 2.125 - 3TET C46 91 3.703 0.571 2.196 - 3TET C47 92 3.721 0.472 2.291 - 3TET C48 93 3.822 0.375 2.272 - 3TET C49 94 3.909 0.381 2.162 - 3TET C50 95 4.009 0.279 2.142 - 3TET C51 96 3.987 0.142 2.148 - 3TET C52 97 4.090 0.050 2.127 - 3TET C53 98 4.217 0.093 2.097 - 3TET O6 99 4.307 -0.006 2.071 - 3TET C54 100 4.433 0.043 2.021 - 3TET C55 101 4.243 0.231 2.097 - 3TET C56 102 4.143 0.319 2.123 - 3TET C57 103 3.850 0.087 2.162 - 3TET C58 104 3.745 0.118 2.070 - 3TET C59 105 3.622 0.057 2.089 - 3TET C60 106 3.600 -0.030 2.199 - 3TET C61 107 3.703 -0.060 2.290 - 3TET C62 108 3.825 0.003 2.277 - 3TET C63 109 3.678 -0.140 2.411 - 3TET N3 110 3.717 -0.065 2.529 - 3TET C64 111 3.759 -0.272 2.414 - 3TET C65 112 3.905 0.490 2.080 - 3TET C66 113 3.802 0.579 2.092 - 3TET H39 114 3.651 0.456 2.373 - 3TET H40 115 3.838 0.295 2.344 - 3TET H41 116 4.084 -0.056 2.147 - 3TET H42 117 4.486 0.093 2.102 - 3TET H43 118 4.425 0.109 1.933 - 3TET H44 119 4.499 -0.039 1.991 - 3TET H45 120 4.342 0.270 2.078 - 3TET H46 121 4.159 0.427 2.130 - 3TET H47 122 3.761 0.181 1.983 - 3TET H48 123 3.537 0.087 2.028 - 3TET H49 124 3.501 -0.073 2.213 - 3TET H50 125 3.901 -0.011 2.354 - 3TET H51 126 3.573 -0.172 2.405 - 3TET H52 127 3.815 -0.060 2.556 - 3TET H53 128 3.865 -0.255 2.395 - 3TET H54 129 3.716 -0.338 2.339 - 3TET H55 130 3.756 -0.312 2.515 - 3TET H56 131 3.973 0.501 1.995 - 3TET H57 132 3.783 0.656 2.019 - 4TET C67 133 3.624 -0.012 2.616 - 4TET O7 134 3.510 -0.045 2.608 - 4TET C68 135 3.677 0.075 2.724 - 4TET C69 136 3.608 0.093 2.844 - 4TET C70 137 3.653 0.169 2.947 - 4TET C71 138 3.768 0.253 2.931 - 4TET C72 139 3.819 0.342 3.047 - 4TET C73 140 3.955 0.354 3.085 - 4TET C74 141 3.983 0.440 3.194 - 4TET C75 142 3.887 0.516 3.258 - 4TET O8 143 3.931 0.591 3.370 - 4TET C76 144 3.840 0.613 3.478 - 4TET C77 145 3.753 0.512 3.213 - 4TET C78 146 3.725 0.425 3.107 - 4TET C79 147 4.059 0.273 3.024 - 4TET C80 148 4.188 0.324 2.997 - 4TET C81 149 4.288 0.246 2.948 - 4TET C82 150 4.269 0.101 2.924 - 4TET C83 151 4.143 0.048 2.959 - 4TET C84 152 4.040 0.131 3.003 - 4TET C85 153 4.128 -0.093 2.928 - 4TET N4 154 4.032 -0.106 2.815 - 4TET C86 155 4.073 -0.172 3.054 - 4TET C87 156 3.828 0.248 2.804 - 4TET C88 157 3.791 0.158 2.704 - 4TET H58 158 3.511 0.045 2.856 - 4TET H59 159 3.605 0.177 3.044 - 4TET H60 160 4.085 0.452 3.228 - 4TET H61 161 3.740 0.645 3.451 - 4TET H62 162 3.881 0.690 3.544 - 4TET H63 163 3.835 0.523 3.539 - 4TET H64 164 3.668 0.564 3.255 - 4TET H65 165 3.621 0.418 3.075 - 4TET H66 166 4.202 0.428 3.025 - 4TET H67 167 4.383 0.284 2.913 - 4TET H68 168 4.355 0.048 2.885 - 4TET H69 169 3.943 0.083 3.017 - 4TET H70 170 4.227 -0.128 2.899 - 4TET H71 171 3.939 -0.066 2.829 - 4TET H72 172 3.976 -0.135 3.085 - 4TET H73 173 4.142 -0.158 3.137 - 4TET H74 174 4.056 -0.280 3.042 - 4TET H75 175 3.918 0.302 2.780 - 4TET H76 176 3.844 0.148 2.609 - 5CAP C89 177 3.311 1.534 2.654 - 5CAP O9 178 3.312 1.388 2.647 - 5CAP H77 179 3.231 1.568 2.719 - 5CAP H78 180 3.294 1.574 2.553 - 5CAP H79 181 3.403 1.584 2.686 - 6CAP C90 182 4.200 0.111 2.503 - 6CAP C91 183 4.256 -0.027 2.529 - 6CAP C92 184 4.408 -0.011 2.547 - 6CAP C93 185 4.228 -0.127 2.414 - 6CAP O10 186 4.211 -0.079 2.660 - 6CAP C94 187 4.076 -0.093 2.685 - 6CAP O11 188 3.988 -0.096 2.597 - 6CAP H80 189 4.211 0.179 2.588 - 6CAP H81 190 4.092 0.106 2.486 - 6CAP H82 191 4.238 0.166 2.416 - 6CAP H83 192 4.453 0.043 2.463 - 6CAP H84 193 4.453 -0.108 2.562 - 6CAP H85 194 4.432 0.044 2.638 - 6CAP H86 195 4.125 -0.123 2.377 - 6CAP H87 196 4.291 -0.101 2.328 - 6CAP H88 197 4.257 -0.226 2.450 - 4.32237 4.32237 4.32237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278000.0 - 197 - 1TET C1 1 3.399 1.099 2.857 - 1TET O1 2 3.399 1.132 2.977 - 1TET C2 3 3.516 1.044 2.797 - 1TET C3 4 3.515 0.982 2.674 - 1TET C4 5 3.623 0.911 2.620 - 1TET C5 6 3.741 0.914 2.688 - 1TET C6 7 3.861 0.848 2.631 - 1TET C7 8 3.915 0.872 2.503 - 1TET C8 9 4.026 0.797 2.464 - 1TET C9 10 4.086 0.698 2.544 - 1TET O2 11 4.198 0.641 2.489 - 1TET C10 12 4.251 0.526 2.555 - 1TET C11 13 4.036 0.681 2.673 - 1TET C12 14 3.925 0.757 2.716 - 1TET C13 15 3.868 0.986 2.426 - 1TET C14 16 3.852 1.114 2.479 - 1TET C15 17 3.782 1.213 2.407 - 1TET C16 18 3.743 1.192 2.276 - 1TET C17 19 3.765 1.069 2.212 - 1TET C18 20 3.820 0.968 2.296 - 1TET C19 21 3.717 1.045 2.077 - 1TET N1 22 3.584 0.982 2.081 - 1TET C20 23 3.801 0.964 1.990 - 1TET C21 24 3.750 0.974 2.813 - 1TET C22 25 3.635 1.038 2.873 - 1TET H1 26 3.425 0.981 2.613 - 1TET H2 27 3.624 0.859 2.525 - 1TET H3 28 4.069 0.820 2.367 - 1TET H4 29 4.303 0.561 2.644 - 1TET H5 30 4.318 0.469 2.492 - 1TET H6 31 4.172 0.457 2.587 - 1TET H7 32 4.096 0.627 2.745 - 1TET H8 33 3.891 0.743 2.819 - 1TET H9 34 3.874 1.144 2.580 - 1TET H10 35 3.774 1.308 2.458 - 1TET H11 36 3.692 1.270 2.220 - 1TET H12 37 3.818 0.871 2.246 - 1TET H13 38 3.710 1.138 2.020 - 1TET H14 39 3.574 0.882 2.101 - 1TET H15 40 3.906 0.990 2.004 - 1TET H16 41 3.784 0.968 1.883 - 1TET H17 42 3.793 0.858 2.015 - 1TET H18 43 3.842 0.988 2.870 - 1TET H19 44 3.636 1.072 2.977 - 2TET C23 45 3.465 1.048 2.050 - 2TET O3 46 3.465 1.160 1.995 - 2TET C24 47 3.339 0.973 2.054 - 2TET C25 48 3.342 0.837 2.013 - 2TET C26 49 3.223 0.764 2.019 - 2TET C27 50 3.103 0.820 2.064 - 2TET C28 51 2.982 0.735 2.087 - 2TET C29 52 2.993 0.608 2.147 - 2TET C30 53 2.875 0.531 2.158 - 2TET C31 54 2.747 0.578 2.109 - 2TET O4 55 2.632 0.506 2.135 - 2TET C32 56 2.505 0.576 2.131 - 2TET C33 57 2.749 0.700 2.050 - 2TET C34 58 2.862 0.774 2.032 - 2TET C35 59 3.111 0.545 2.212 - 2TET C36 60 3.139 0.409 2.193 - 2TET C37 61 3.241 0.345 2.265 - 2TET C38 62 3.329 0.422 2.338 - 2TET C39 63 3.311 0.565 2.343 - 2TET C40 64 3.193 0.618 2.294 - 2TET C41 65 3.408 0.644 2.426 - 2TET N2 66 3.550 0.606 2.396 - 2TET C42 67 3.383 0.620 2.573 - 2TET C43 68 3.108 0.959 2.106 - 2TET C44 69 3.224 1.034 2.096 - 2TET H20 70 3.433 0.787 1.982 - 2TET H21 71 3.222 0.663 1.978 - 2TET H22 72 2.872 0.435 2.208 - 2TET H23 73 2.506 0.659 2.202 - 2TET H24 74 2.425 0.503 2.149 - 2TET H25 75 2.489 0.615 2.031 - 2TET H26 76 2.655 0.745 2.018 - 2TET H27 77 2.843 0.855 1.963 - 2TET H28 78 3.080 0.352 2.123 - 2TET H29 79 3.265 0.240 2.250 - 2TET H30 80 3.408 0.375 2.397 - 2TET H31 81 3.174 0.724 2.311 - 2TET H32 82 3.401 0.751 2.402 - 2TET H33 83 3.586 0.519 2.433 - 2TET H34 84 3.281 0.654 2.589 - 2TET H35 85 3.448 0.671 2.644 - 2TET H36 86 3.391 0.515 2.601 - 2TET H37 87 3.019 1.004 2.150 - 2TET H38 88 3.234 1.136 2.127 - 3TET C45 89 3.623 0.640 2.277 - 3TET O5 90 3.569 0.718 2.200 - 3TET C46 91 3.743 0.572 2.238 - 3TET C47 92 3.836 0.532 2.338 - 3TET C48 93 3.951 0.463 2.301 - 3TET C49 94 3.971 0.436 2.167 - 3TET C50 95 4.099 0.366 2.134 - 3TET C51 96 4.103 0.236 2.083 - 3TET C52 97 4.227 0.175 2.061 - 3TET C53 98 4.349 0.244 2.084 - 3TET O6 99 4.475 0.192 2.065 - 3TET C54 100 4.489 0.045 2.068 - 3TET C55 101 4.337 0.378 2.125 - 3TET C56 102 4.217 0.438 2.153 - 3TET C57 103 3.984 0.156 2.059 - 3TET C58 104 3.936 0.134 1.932 - 3TET C59 105 3.825 0.050 1.917 - 3TET C60 106 3.753 -0.003 2.025 - 3TET C61 107 3.797 0.022 2.157 - 3TET C62 108 3.914 0.099 2.171 - 3TET C63 109 3.714 -0.039 2.272 - 3TET N3 110 3.728 0.048 2.391 - 3TET C64 111 3.762 -0.179 2.306 - 3TET C65 112 3.882 0.477 2.066 - 3TET C66 113 3.768 0.547 2.106 - 3TET H39 114 3.817 0.561 2.441 - 3TET H40 115 4.026 0.440 2.375 - 3TET H41 116 4.230 0.077 2.014 - 3TET H42 117 4.592 0.006 2.073 - 3TET H43 118 4.436 -0.002 1.985 - 3TET H44 119 4.439 0.000 2.154 - 3TET H45 120 4.421 0.447 2.132 - 3TET H46 121 4.214 0.543 2.182 - 3TET H47 122 3.988 0.166 1.844 - 3TET H48 123 3.790 0.032 1.816 - 3TET H49 124 3.663 -0.061 2.005 - 3TET H50 125 3.962 0.111 2.268 - 3TET H51 126 3.610 -0.045 2.239 - 3TET H52 127 3.794 0.029 2.465 - 3TET H53 128 3.868 -0.180 2.331 - 3TET H54 129 3.747 -0.255 2.228 - 3TET H55 130 3.699 -0.217 2.388 - 3TET H56 131 3.892 0.460 1.960 - 3TET H57 132 3.697 0.580 2.029 - 4TET C67 133 3.649 0.164 2.407 - 4TET O7 134 3.564 0.195 2.333 - 4TET C68 135 3.676 0.240 2.532 - 4TET C69 136 3.570 0.278 2.616 - 4TET C70 137 3.592 0.359 2.727 - 4TET C71 138 3.716 0.414 2.750 - 4TET C72 139 3.732 0.506 2.866 - 4TET C73 140 3.848 0.497 2.951 - 4TET C74 141 3.861 0.593 3.054 - 4TET C75 142 3.765 0.694 3.072 - 4TET O8 143 3.780 0.780 3.182 - 4TET C76 144 3.668 0.859 3.218 - 4TET C77 145 3.651 0.699 2.986 - 4TET C78 146 3.636 0.605 2.885 - 4TET C79 147 3.950 0.383 2.949 - 4TET C80 148 4.093 0.408 2.956 - 4TET C81 149 4.185 0.306 2.971 - 4TET C82 150 4.143 0.174 2.974 - 4TET C83 151 4.006 0.143 2.956 - 4TET C84 152 3.911 0.248 2.945 - 4TET C85 153 3.967 0.001 2.936 - 4TET N4 154 3.913 -0.033 2.807 - 4TET C86 155 3.855 -0.042 3.032 - 4TET C87 156 3.820 0.393 2.661 - 4TET C88 157 3.801 0.293 2.555 - 4TET H58 158 3.476 0.227 2.598 - 4TET H59 159 3.511 0.371 2.798 - 4TET H60 160 3.943 0.584 3.126 - 4TET H61 161 3.705 0.931 3.292 - 4TET H62 162 3.595 0.793 3.265 - 4TET H63 163 3.619 0.915 3.138 - 4TET H64 164 3.574 0.774 2.996 - 4TET H65 165 3.556 0.616 2.813 - 4TET H66 166 4.129 0.511 2.952 - 4TET H67 167 4.290 0.332 2.987 - 4TET H68 168 4.220 0.098 2.979 - 4TET H69 169 3.807 0.233 2.921 - 4TET H70 170 4.051 -0.064 2.962 - 4TET H71 171 3.816 -0.007 2.788 - 4TET H72 172 3.832 -0.148 3.019 - 4TET H73 173 3.772 0.024 3.006 - 4TET H74 174 3.882 -0.021 3.136 - 4TET H75 175 3.920 0.434 2.671 - 4TET H76 176 3.884 0.274 2.488 - 5CAP C89 177 3.167 1.165 2.818 - 5CAP O9 178 3.292 1.115 2.770 - 5CAP H77 179 3.183 1.253 2.881 - 5CAP H78 180 3.108 1.087 2.866 - 5CAP H79 181 3.097 1.189 2.737 - 6CAP C90 182 4.194 0.142 2.514 - 6CAP C91 183 4.201 -0.003 2.575 - 6CAP C92 184 4.345 -0.023 2.613 - 6CAP C93 185 4.163 -0.111 2.473 - 6CAP O10 186 4.118 -0.014 2.692 - 6CAP C94 187 3.986 -0.020 2.692 - 6CAP O11 188 3.912 -0.010 2.591 - 6CAP H80 189 4.103 0.146 2.453 - 6CAP H81 190 4.282 0.154 2.449 - 6CAP H82 191 4.194 0.215 2.595 - 6CAP H83 192 4.379 0.051 2.687 - 6CAP H84 193 4.415 -0.026 2.528 - 6CAP H85 194 4.352 -0.122 2.656 - 6CAP H86 195 4.141 -0.197 2.536 - 6CAP H87 196 4.067 -0.088 2.425 - 6CAP H88 197 4.243 -0.135 2.403 - 4.34506 4.34506 4.34506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280000.0 - 197 - 1TET C1 1 3.407 1.385 2.586 - 1TET O1 2 3.381 1.453 2.684 - 1TET C2 3 3.476 1.253 2.603 - 1TET C3 4 3.483 1.161 2.496 - 1TET C4 5 3.554 1.038 2.512 - 1TET C5 6 3.629 1.018 2.629 - 1TET C6 7 3.728 0.915 2.643 - 1TET C7 8 3.828 0.885 2.539 - 1TET C8 9 3.897 0.762 2.545 - 1TET C9 10 3.885 0.673 2.652 - 1TET O2 11 3.962 0.560 2.669 - 1TET C10 12 4.096 0.578 2.630 - 1TET C11 13 3.794 0.705 2.753 - 1TET C12 14 3.724 0.830 2.753 - 1TET C13 15 3.846 0.975 2.424 - 1TET C14 16 3.871 1.114 2.450 - 1TET C15 17 3.900 1.200 2.340 - 1TET C16 18 3.897 1.155 2.209 - 1TET C17 19 3.862 1.020 2.188 - 1TET C18 20 3.847 0.938 2.291 - 1TET C19 21 3.825 0.968 2.051 - 1TET N1 22 3.686 0.915 2.035 - 1TET C20 23 3.932 0.876 2.000 - 1TET C21 24 3.616 1.108 2.743 - 1TET C22 25 3.545 1.226 2.727 - 1TET H1 26 3.423 1.177 2.407 - 1TET H2 27 3.563 0.962 2.435 - 1TET H3 28 3.956 0.742 2.455 - 1TET H4 29 4.126 0.683 2.627 - 1TET H5 30 4.115 0.547 2.526 - 1TET H6 31 4.172 0.528 2.691 - 1TET H7 32 3.789 0.642 2.842 - 1TET H8 33 3.655 0.855 2.834 - 1TET H9 34 3.860 1.154 2.551 - 1TET H10 35 3.914 1.307 2.357 - 1TET H11 36 3.923 1.223 2.128 - 1TET H12 37 3.821 0.834 2.273 - 1TET H13 38 3.841 1.057 1.988 - 1TET H14 39 3.662 0.823 2.073 - 1TET H15 40 3.928 0.872 1.891 - 1TET H16 41 3.918 0.771 2.026 - 1TET H17 42 4.037 0.898 2.020 - 1TET H18 43 3.669 1.087 2.835 - 1TET H19 44 3.539 1.300 2.805 - 2TET C23 45 3.572 0.997 2.020 - 2TET O3 46 3.589 1.112 2.000 - 2TET C24 47 3.432 0.947 2.036 - 2TET C25 48 3.403 0.814 2.011 - 2TET C26 49 3.270 0.764 2.029 - 2TET C27 50 3.165 0.847 2.073 - 2TET C28 51 3.035 0.794 2.100 - 2TET C29 52 3.001 0.691 2.187 - 2TET C30 53 2.865 0.664 2.217 - 2TET C31 54 2.761 0.741 2.161 - 2TET O4 55 2.628 0.712 2.185 - 2TET C32 56 2.558 0.821 2.246 - 2TET C33 57 2.795 0.840 2.071 - 2TET C34 58 2.929 0.867 2.040 - 2TET C35 59 3.105 0.606 2.254 - 2TET C36 60 3.104 0.466 2.249 - 2TET C37 61 3.204 0.381 2.300 - 2TET C38 62 3.307 0.446 2.361 - 2TET C39 63 3.318 0.585 2.365 - 2TET C40 64 3.211 0.663 2.325 - 2TET C41 65 3.440 0.646 2.423 - 2TET N2 66 3.560 0.578 2.394 - 2TET C42 67 3.417 0.669 2.570 - 2TET C43 68 3.193 0.981 2.095 - 2TET C44 69 3.329 1.032 2.085 - 2TET H20 70 3.490 0.757 1.982 - 2TET H21 71 3.265 0.656 2.020 - 2TET H22 72 2.838 0.588 2.288 - 2TET H23 73 2.509 0.871 2.161 - 2TET H24 74 2.627 0.894 2.291 - 2TET H25 75 2.485 0.780 2.316 - 2TET H26 76 2.722 0.902 2.020 - 2TET H27 77 2.946 0.950 1.973 - 2TET H28 78 3.017 0.427 2.197 - 2TET H29 79 3.208 0.273 2.288 - 2TET H30 80 3.386 0.385 2.403 - 2TET H31 81 3.221 0.770 2.344 - 2TET H32 82 3.455 0.745 2.379 - 2TET H33 83 3.608 0.519 2.463 - 2TET H34 84 3.509 0.694 2.623 - 2TET H35 85 3.388 0.575 2.617 - 2TET H36 86 3.341 0.743 2.594 - 2TET H37 87 3.118 1.045 2.142 - 2TET H38 88 3.346 1.135 2.116 - 3TET C45 89 3.638 0.604 2.281 - 3TET O5 90 3.609 0.690 2.204 - 3TET C46 91 3.760 0.521 2.265 - 3TET C47 92 3.826 0.456 2.373 - 3TET C48 93 3.942 0.392 2.355 - 3TET C49 94 4.000 0.377 2.227 - 3TET C50 95 4.129 0.310 2.207 - 3TET C51 96 4.140 0.192 2.130 - 3TET C52 97 4.266 0.136 2.102 - 3TET C53 98 4.386 0.204 2.149 - 3TET O6 99 4.505 0.142 2.111 - 3TET C54 100 4.628 0.206 2.151 - 3TET C55 101 4.375 0.323 2.223 - 3TET C56 102 4.249 0.367 2.261 - 3TET C57 103 4.020 0.113 2.081 - 3TET C58 104 4.014 0.073 1.948 - 3TET C59 105 3.893 0.010 1.907 - 3TET C60 106 3.787 -0.021 1.997 - 3TET C61 107 3.806 0.013 2.135 - 3TET C62 108 3.916 0.084 2.178 - 3TET C63 109 3.697 -0.044 2.226 - 3TET N3 110 3.695 0.035 2.349 - 3TET C64 111 3.725 -0.189 2.269 - 3TET C65 112 3.935 0.436 2.118 - 3TET C66 113 3.822 0.508 2.140 - 3TET H39 114 3.799 0.477 2.475 - 3TET H40 115 3.990 0.350 2.444 - 3TET H41 116 4.276 0.045 2.045 - 3TET H42 117 4.629 0.303 2.101 - 3TET H43 118 4.707 0.149 2.100 - 3TET H44 119 4.642 0.197 2.259 - 3TET H45 120 4.461 0.381 2.252 - 3TET H46 121 4.238 0.458 2.320 - 3TET H47 122 4.098 0.078 1.879 - 3TET H48 123 3.878 -0.004 1.800 - 3TET H49 124 3.701 -0.079 1.966 - 3TET H50 125 3.940 0.119 2.278 - 3TET H51 126 3.595 -0.048 2.185 - 3TET H52 127 3.774 0.027 2.413 - 3TET H53 128 3.707 -0.258 2.186 - 3TET H54 129 3.646 -0.224 2.336 - 3TET H55 130 3.825 -0.195 2.314 - 3TET H56 131 3.981 0.435 2.020 - 3TET H57 132 3.772 0.559 2.058 - 4TET C67 133 3.593 0.115 2.396 - 4TET O7 134 3.486 0.122 2.344 - 4TET C68 135 3.610 0.194 2.523 - 4TET C69 136 3.496 0.219 2.604 - 4TET C70 137 3.503 0.289 2.722 - 4TET C71 138 3.632 0.337 2.764 - 4TET C72 139 3.645 0.408 2.896 - 4TET C73 140 3.753 0.396 2.991 - 4TET C74 141 3.749 0.468 3.110 - 4TET C75 142 3.636 0.547 3.145 - 4TET O8 143 3.622 0.625 3.259 - 4TET C76 144 3.729 0.616 3.356 - 4TET C77 145 3.535 0.560 3.050 - 4TET C78 146 3.537 0.494 2.929 - 4TET C79 147 3.870 0.311 2.971 - 4TET C80 148 3.999 0.365 2.971 - 4TET C81 149 4.108 0.271 2.958 - 4TET C82 150 4.091 0.131 2.938 - 4TET C83 151 3.960 0.083 2.932 - 4TET C84 152 3.855 0.172 2.959 - 4TET C85 153 3.941 -0.062 2.903 - 4TET N4 154 3.883 -0.063 2.765 - 4TET C86 155 3.846 -0.129 3.005 - 4TET C87 156 3.747 0.306 2.688 - 4TET C88 157 3.735 0.235 2.568 - 4TET H58 158 3.392 0.200 2.576 - 4TET H59 159 3.409 0.309 2.772 - 4TET H60 160 3.829 0.459 3.184 - 4TET H61 161 3.816 0.656 3.304 - 4TET H62 162 3.746 0.511 3.382 - 4TET H63 163 3.705 0.672 3.448 - 4TET H64 164 3.449 0.627 3.062 - 4TET H65 165 3.462 0.509 2.851 - 4TET H66 166 4.018 0.471 2.979 - 4TET H67 167 4.207 0.317 2.958 - 4TET H68 168 4.166 0.059 2.908 - 4TET H69 169 3.751 0.145 2.960 - 4TET H70 170 4.035 -0.116 2.903 - 4TET H71 171 3.792 -0.023 2.746 - 4TET H72 172 3.745 -0.088 3.007 - 4TET H73 173 3.881 -0.122 3.109 - 4TET H74 174 3.839 -0.235 2.976 - 4TET H75 175 3.842 0.349 2.717 - 4TET H76 176 3.823 0.205 2.513 - 5CAP C89 177 3.313 1.542 2.453 - 5CAP O9 178 3.362 1.411 2.461 - 5CAP H77 179 3.216 1.552 2.502 - 5CAP H78 180 3.302 1.568 2.348 - 5CAP H79 181 3.379 1.618 2.498 - 6CAP C90 182 4.241 0.034 2.522 - 6CAP C91 183 4.203 -0.107 2.574 - 6CAP C92 184 4.327 -0.162 2.648 - 6CAP C93 185 4.168 -0.197 2.451 - 6CAP O10 186 4.103 -0.089 2.674 - 6CAP C94 187 3.969 -0.064 2.652 - 6CAP O11 188 3.911 -0.037 2.549 - 6CAP H80 189 4.317 0.032 2.442 - 6CAP H81 190 4.275 0.099 2.604 - 6CAP H82 191 4.149 0.079 2.484 - 6CAP H83 192 4.419 -0.158 2.588 - 6CAP H84 193 4.309 -0.266 2.679 - 6CAP H85 194 4.343 -0.094 2.731 - 6CAP H86 195 4.263 -0.215 2.401 - 6CAP H87 196 4.119 -0.293 2.469 - 6CAP H88 197 4.104 -0.148 2.376 - 4.34018 4.34018 4.34018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282000.0 - 197 - 1TET C1 1 3.611 1.071 2.069 - 1TET O1 2 3.497 1.106 2.033 - 1TET C2 3 3.660 1.090 2.207 - 1TET C3 4 3.803 1.088 2.239 - 1TET C4 5 3.844 1.142 2.359 - 1TET C5 6 3.749 1.185 2.455 - 1TET C6 7 3.799 1.254 2.582 - 1TET C7 8 3.899 1.195 2.672 - 1TET C8 9 3.930 1.272 2.783 - 1TET C9 10 3.866 1.396 2.815 - 1TET O2 11 3.906 1.451 2.933 - 1TET C10 12 3.832 1.566 2.979 - 1TET C11 13 3.761 1.439 2.735 - 1TET C12 14 3.732 1.366 2.621 - 1TET C13 15 3.982 1.080 2.637 - 1TET C14 16 4.117 1.095 2.622 - 1TET C15 17 4.198 0.990 2.583 - 1TET C16 18 4.137 0.866 2.551 - 1TET C17 19 3.998 0.845 2.578 - 1TET C18 20 3.922 0.959 2.620 - 1TET C19 21 3.937 0.713 2.567 - 1TET N1 22 3.821 0.725 2.485 - 1TET C20 23 3.914 0.647 2.699 - 1TET C21 24 3.613 1.180 2.425 - 1TET C22 25 3.567 1.135 2.304 - 1TET H1 26 3.871 1.059 2.159 - 1TET H2 27 3.950 1.146 2.384 - 1TET H3 28 4.011 1.239 2.849 - 1TET H4 29 3.727 1.537 2.993 - 1TET H5 30 3.841 1.650 2.909 - 1TET H6 31 3.873 1.595 3.076 - 1TET H7 32 3.692 1.520 2.758 - 1TET H8 33 3.656 1.404 2.555 - 1TET H9 34 4.164 1.186 2.658 - 1TET H10 35 4.307 1.003 2.582 - 1TET H11 36 4.185 0.780 2.505 - 1TET H12 37 3.814 0.953 2.630 - 1TET H13 38 4.007 0.651 2.511 - 1TET H14 39 3.734 0.738 2.537 - 1TET H15 40 3.853 0.558 2.681 - 1TET H16 41 3.854 0.704 2.770 - 1TET H17 42 4.012 0.630 2.748 - 1TET H18 43 3.546 1.222 2.499 - 1TET H19 44 3.462 1.132 2.278 - 2TET C23 45 3.805 0.712 2.350 - 2TET O3 46 3.903 0.685 2.282 - 2TET C24 47 3.677 0.730 2.283 - 2TET C25 48 3.657 0.681 2.152 - 2TET C26 49 3.524 0.687 2.098 - 2TET C27 50 3.420 0.739 2.175 - 2TET C28 51 3.288 0.744 2.115 - 2TET C29 52 3.167 0.713 2.179 - 2TET C30 53 3.046 0.742 2.115 - 2TET C31 54 3.037 0.784 1.985 - 2TET O4 55 2.907 0.797 1.934 - 2TET C32 56 2.903 0.769 1.795 - 2TET C33 57 3.161 0.806 1.913 - 2TET C34 58 3.281 0.796 1.983 - 2TET C35 59 3.157 0.645 2.305 - 2TET C36 60 3.073 0.693 2.403 - 2TET C37 61 3.073 0.637 2.532 - 2TET C38 62 3.154 0.525 2.558 - 2TET C39 63 3.231 0.475 2.458 - 2TET C40 64 3.232 0.528 2.329 - 2TET C41 65 3.320 0.354 2.485 - 2TET N2 66 3.438 0.350 2.396 - 2TET C42 67 3.239 0.226 2.465 - 2TET C43 68 3.448 0.794 2.299 - 2TET C44 69 3.573 0.798 2.351 - 2TET H20 70 3.736 0.643 2.089 - 2TET H21 71 3.503 0.643 2.000 - 2TET H22 72 2.954 0.713 2.164 - 2TET H23 73 2.798 0.760 1.765 - 2TET H24 74 2.951 0.673 1.770 - 2TET H25 75 2.945 0.855 1.743 - 2TET H26 76 3.157 0.847 1.813 - 2TET H27 77 3.374 0.821 1.934 - 2TET H28 78 3.014 0.782 2.386 - 2TET H29 79 3.017 0.677 2.615 - 2TET H30 80 3.166 0.490 2.660 - 2TET H31 81 3.295 0.488 2.251 - 2TET H32 82 3.359 0.359 2.587 - 2TET H33 83 3.439 0.283 2.319 - 2TET H34 84 3.213 0.213 2.359 - 2TET H35 85 3.145 0.216 2.519 - 2TET H36 86 3.302 0.139 2.486 - 2TET H37 87 3.373 0.847 2.356 - 2TET H38 88 3.579 0.856 2.443 - 3TET C45 89 3.559 0.407 2.421 - 3TET O5 90 3.573 0.477 2.518 - 3TET C46 91 3.667 0.369 2.331 - 3TET C47 92 3.639 0.303 2.208 - 3TET C48 93 3.744 0.278 2.107 - 3TET C49 94 3.874 0.316 2.137 - 3TET C50 95 3.980 0.305 2.033 - 3TET C51 96 3.998 0.189 1.962 - 3TET C52 97 4.095 0.186 1.863 - 3TET C53 98 4.167 0.295 1.827 - 3TET O6 99 4.255 0.282 1.728 - 3TET C54 100 4.314 0.407 1.677 - 3TET C55 101 4.153 0.412 1.904 - 3TET C56 102 4.056 0.418 2.004 - 3TET C57 103 3.933 0.060 1.985 - 3TET C58 104 3.877 -0.018 1.883 - 3TET C59 105 3.819 -0.138 1.909 - 3TET C60 106 3.810 -0.190 2.037 - 3TET C61 107 3.860 -0.120 2.143 - 3TET C62 108 3.919 0.004 2.118 - 3TET C63 109 3.841 -0.169 2.287 - 3TET N3 110 3.784 -0.070 2.386 - 3TET C64 111 3.975 -0.210 2.340 - 3TET C65 112 3.898 0.376 2.266 - 3TET C66 113 3.800 0.390 2.365 - 3TET H39 114 3.537 0.277 2.180 - 3TET H40 115 3.703 0.245 2.012 - 3TET H41 116 4.116 0.091 1.813 - 3TET H42 117 4.395 0.442 1.741 - 3TET H43 118 4.235 0.481 1.663 - 3TET H44 119 4.349 0.388 1.575 - 3TET H45 120 4.209 0.500 1.875 - 3TET H46 121 4.036 0.505 2.067 - 3TET H47 122 3.880 0.011 1.778 - 3TET H48 123 3.780 -0.200 1.829 - 3TET H49 124 3.761 -0.287 2.045 - 3TET H50 125 3.961 0.055 2.205 - 3TET H51 126 3.782 -0.261 2.289 - 3TET H52 127 3.854 -0.007 2.427 - 3TET H53 128 4.038 -0.121 2.339 - 3TET H54 129 4.015 -0.289 2.278 - 3TET H55 130 3.963 -0.253 2.440 - 3TET H56 131 3.997 0.411 2.296 - 3TET H57 132 3.827 0.440 2.457 - 4TET C67 133 3.660 -0.091 2.443 - 4TET O7 134 3.589 -0.182 2.404 - 4TET C68 135 3.610 -0.012 2.556 - 4TET C69 136 3.667 0.111 2.600 - 4TET C70 137 3.602 0.192 2.689 - 4TET C71 138 3.494 0.149 2.761 - 4TET C72 139 3.437 0.240 2.870 - 4TET C73 140 3.514 0.303 2.974 - 4TET C74 141 3.449 0.385 3.072 - 4TET C75 142 3.308 0.404 3.072 - 4TET O8 143 3.242 0.487 3.162 - 4TET C76 144 3.311 0.595 3.221 - 4TET C77 145 3.236 0.343 2.970 - 4TET C78 146 3.302 0.259 2.877 - 4TET C79 147 3.655 0.291 2.977 - 4TET C80 148 3.738 0.406 2.971 - 4TET C81 149 3.879 0.403 2.984 - 4TET C82 150 3.941 0.280 2.974 - 4TET C83 151 3.859 0.163 2.962 - 4TET C84 152 3.720 0.165 2.980 - 4TET C85 153 3.943 0.040 2.940 - 4TET N4 154 3.949 0.011 2.806 - 4TET C86 155 3.882 -0.081 3.019 - 4TET C87 156 3.435 0.032 2.725 - 4TET C88 157 3.487 -0.050 2.624 - 4TET H58 158 3.763 0.139 2.558 - 4TET H59 159 3.646 0.289 2.706 - 4TET H60 160 3.496 0.440 3.154 - 4TET H61 161 3.239 0.656 3.276 - 4TET H62 162 3.346 0.660 3.140 - 4TET H63 163 3.389 0.571 3.293 - 4TET H64 164 3.129 0.356 2.974 - 4TET H65 165 3.245 0.203 2.804 - 4TET H66 166 3.685 0.500 2.954 - 4TET H67 167 3.935 0.495 3.003 - 4TET H68 168 4.049 0.266 2.976 - 4TET H69 169 3.659 0.076 2.970 - 4TET H70 170 4.048 0.047 2.969 - 4TET H71 171 3.885 -0.060 2.770 - 4TET H72 172 3.779 -0.107 2.996 - 4TET H73 173 3.881 -0.058 3.126 - 4TET H74 174 3.945 -0.170 3.012 - 4TET H75 175 3.346 0.000 2.777 - 4TET H76 176 3.437 -0.144 2.601 - 5CAP C89 177 3.651 1.000 1.855 - 5CAP O9 178 3.694 1.006 1.990 - 5CAP H77 179 3.719 0.942 1.792 - 5CAP H78 180 3.645 1.101 1.814 - 5CAP H79 181 3.554 0.951 1.858 - 6CAP C90 182 4.303 0.166 2.597 - 6CAP C91 183 4.199 0.256 2.665 - 6CAP C92 184 4.098 0.327 2.571 - 6CAP C93 185 4.275 0.360 2.753 - 6CAP O10 186 4.124 0.172 2.760 - 6CAP C94 187 4.040 0.076 2.720 - 6CAP O11 188 4.027 0.031 2.606 - 6CAP H80 189 4.255 0.088 2.537 - 6CAP H81 190 4.362 0.121 2.679 - 6CAP H82 191 4.360 0.239 2.538 - 6CAP H83 192 4.015 0.366 2.631 - 6CAP H84 193 4.061 0.258 2.495 - 6CAP H85 194 4.138 0.410 2.512 - 6CAP H86 195 4.210 0.413 2.823 - 6CAP H87 196 4.346 0.298 2.807 - 6CAP H88 197 4.328 0.432 2.690 - 4.33671 4.33671 4.33671 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292000.0 - 197 - 1TET C1 1 3.345 1.143 2.297 - 1TET O1 2 3.234 1.106 2.344 - 1TET C2 3 3.454 1.181 2.391 - 1TET C3 4 3.578 1.205 2.340 - 1TET C4 5 3.682 1.239 2.431 - 1TET C5 6 3.659 1.252 2.571 - 1TET C6 7 3.767 1.293 2.664 - 1TET C7 8 3.905 1.255 2.658 - 1TET C8 9 3.995 1.301 2.756 - 1TET C9 10 3.953 1.386 2.859 - 1TET O2 11 4.048 1.419 2.947 - 1TET C10 12 4.010 1.478 3.077 - 1TET C11 13 3.821 1.434 2.863 - 1TET C12 14 3.731 1.392 2.765 - 1TET C13 15 3.943 1.145 2.561 - 1TET C14 16 4.055 1.161 2.475 - 1TET C15 17 4.098 1.063 2.388 - 1TET C16 18 4.034 0.941 2.388 - 1TET C17 19 3.927 0.916 2.465 - 1TET C18 20 3.881 1.020 2.548 - 1TET C19 21 3.855 0.784 2.449 - 1TET N1 22 3.735 0.795 2.371 - 1TET C20 23 3.817 0.732 2.592 - 1TET C21 24 3.530 1.234 2.618 - 1TET C22 25 3.431 1.203 2.528 - 1TET H1 26 3.599 1.198 2.234 - 1TET H2 27 3.783 1.262 2.395 - 1TET H3 28 4.100 1.277 2.742 - 1TET H4 29 3.952 1.403 3.132 - 1TET H5 30 3.955 1.572 3.067 - 1TET H6 31 4.106 1.488 3.127 - 1TET H7 32 3.781 1.501 2.939 - 1TET H8 33 3.626 1.418 2.777 - 1TET H9 34 4.105 1.257 2.471 - 1TET H10 35 4.176 1.080 2.314 - 1TET H11 36 4.066 0.870 2.312 - 1TET H12 37 3.794 1.002 2.611 - 1TET H13 38 3.919 0.707 2.405 - 1TET H14 39 3.650 0.799 2.426 - 1TET H15 40 3.732 0.790 2.628 - 1TET H16 41 3.904 0.747 2.656 - 1TET H17 42 3.792 0.626 2.583 - 1TET H18 43 3.497 1.251 2.720 - 1TET H19 44 3.327 1.205 2.558 - 2TET C23 45 3.732 0.769 2.234 - 2TET O3 46 3.839 0.760 2.172 - 2TET C24 47 3.602 0.755 2.175 - 2TET C25 48 3.590 0.677 2.060 - 2TET C26 49 3.472 0.656 1.996 - 2TET C27 50 3.347 0.710 2.051 - 2TET C28 51 3.216 0.681 1.993 - 2TET C29 52 3.105 0.630 2.065 - 2TET C30 53 2.985 0.603 1.987 - 2TET C31 54 2.981 0.617 1.849 - 2TET O4 55 2.872 0.586 1.780 - 2TET C32 56 2.805 0.471 1.816 - 2TET C33 57 3.098 0.662 1.781 - 2TET C34 58 3.211 0.694 1.853 - 2TET C35 59 3.104 0.604 2.217 - 2TET C36 60 3.016 0.671 2.295 - 2TET C37 61 3.004 0.656 2.435 - 2TET C38 62 3.096 0.566 2.496 - 2TET C39 63 3.185 0.489 2.419 - 2TET C40 64 3.183 0.506 2.283 - 2TET C41 65 3.276 0.381 2.476 - 2TET N2 66 3.401 0.356 2.398 - 2TET C42 67 3.192 0.251 2.486 - 2TET C43 68 3.357 0.778 2.169 - 2TET C44 69 3.481 0.801 2.233 - 2TET H20 70 3.677 0.628 2.017 - 2TET H21 71 3.460 0.608 1.899 - 2TET H22 72 2.896 0.573 2.042 - 2TET H23 73 2.879 0.403 1.861 - 2TET H24 74 2.756 0.423 1.731 - 2TET H25 75 2.726 0.484 1.890 - 2TET H26 76 3.100 0.672 1.673 - 2TET H27 77 3.299 0.730 1.800 - 2TET H28 78 2.946 0.740 2.250 - 2TET H29 79 2.940 0.714 2.500 - 2TET H30 80 3.094 0.551 2.604 - 2TET H31 81 3.256 0.451 2.224 - 2TET H32 82 3.299 0.414 2.578 - 2TET H33 83 3.403 0.271 2.343 - 2TET H34 84 3.178 0.207 2.387 - 2TET H35 85 3.096 0.264 2.537 - 2TET H36 86 3.251 0.175 2.540 - 2TET H37 87 3.263 0.813 2.212 - 2TET H38 88 3.485 0.860 2.324 - 3TET C45 89 3.515 0.435 2.398 - 3TET O5 90 3.517 0.530 2.477 - 3TET C46 91 3.626 0.410 2.305 - 3TET C47 92 3.598 0.357 2.177 - 3TET C48 93 3.702 0.337 2.086 - 3TET C49 94 3.834 0.367 2.113 - 3TET C50 95 3.940 0.345 2.006 - 3TET C51 96 3.955 0.223 1.929 - 3TET C52 97 4.054 0.222 1.831 - 3TET C53 98 4.130 0.335 1.801 - 3TET O6 99 4.207 0.318 1.691 - 3TET C54 100 4.274 0.428 1.634 - 3TET C55 101 4.114 0.448 1.874 - 3TET C56 102 4.020 0.456 1.976 - 3TET C57 103 3.889 0.100 1.971 - 3TET C58 104 3.838 0.011 1.869 - 3TET C59 105 3.780 -0.111 1.906 - 3TET C60 106 3.767 -0.141 2.040 - 3TET C61 107 3.804 -0.055 2.141 - 3TET C62 108 3.869 0.067 2.111 - 3TET C63 109 3.788 -0.098 2.286 - 3TET N3 110 3.796 0.004 2.385 - 3TET C64 111 3.879 -0.209 2.325 - 3TET C65 112 3.860 0.435 2.236 - 3TET C66 113 3.759 0.447 2.332 - 3TET H39 114 3.494 0.342 2.150 - 3TET H40 115 3.672 0.299 1.988 - 3TET H41 116 4.076 0.131 1.775 - 3TET H42 117 4.201 0.489 1.580 - 3TET H43 118 4.348 0.392 1.563 - 3TET H44 119 4.330 0.483 1.711 - 3TET H45 120 4.169 0.540 1.853 - 3TET H46 121 4.002 0.536 2.047 - 3TET H47 122 3.842 0.034 1.763 - 3TET H48 123 3.757 -0.177 1.823 - 3TET H49 124 3.735 -0.240 2.066 - 3TET H50 125 3.899 0.133 2.191 - 3TET H51 126 3.691 -0.146 2.292 - 3TET H52 127 3.875 0.002 2.449 - 3TET H53 128 3.868 -0.230 2.431 - 3TET H54 129 3.980 -0.170 2.309 - 3TET H55 130 3.860 -0.301 2.269 - 3TET H56 131 3.961 0.463 2.263 - 3TET H57 132 3.779 0.494 2.428 - 4TET C67 133 3.692 0.074 2.431 - 4TET O7 134 3.585 0.055 2.370 - 4TET C68 135 3.709 0.173 2.548 - 4TET C69 136 3.835 0.226 2.577 - 4TET C70 137 3.859 0.321 2.686 - 4TET C71 138 3.739 0.362 2.757 - 4TET C72 139 3.745 0.456 2.866 - 4TET C73 140 3.816 0.435 2.987 - 4TET C74 141 3.801 0.530 3.091 - 4TET C75 142 3.733 0.653 3.070 - 4TET O8 143 3.722 0.748 3.175 - 4TET C76 144 3.828 0.755 3.270 - 4TET C77 145 3.664 0.670 2.954 - 4TET C78 146 3.671 0.575 2.852 - 4TET C79 147 3.891 0.307 3.026 - 4TET C80 148 4.017 0.328 3.078 - 4TET C81 149 4.100 0.214 3.095 - 4TET C82 150 4.060 0.087 3.061 - 4TET C83 151 3.926 0.064 3.012 - 4TET C84 152 3.848 0.175 2.995 - 4TET C85 153 3.886 -0.084 2.982 - 4TET N4 154 3.869 -0.089 2.838 - 4TET C86 155 3.754 -0.115 3.056 - 4TET C87 156 3.616 0.301 2.734 - 4TET C88 157 3.601 0.209 2.632 - 4TET H58 158 3.924 0.200 2.521 - 4TET H59 159 3.956 0.362 2.715 - 4TET H60 160 3.848 0.506 3.187 - 4TET H61 161 3.919 0.703 3.241 - 4TET H62 162 3.798 0.712 3.365 - 4TET H63 163 3.837 0.864 3.284 - 4TET H64 164 3.606 0.760 2.932 - 4TET H65 165 3.620 0.606 2.761 - 4TET H66 166 4.044 0.432 3.095 - 4TET H67 167 4.200 0.222 3.133 - 4TET H68 168 4.132 0.005 3.068 - 4TET H69 169 3.751 0.165 2.945 - 4TET H70 170 3.966 -0.152 3.016 - 4TET H71 171 3.811 -0.016 2.797 - 4TET H72 172 3.773 -0.115 3.164 - 4TET H73 173 3.727 -0.215 3.019 - 4TET H74 174 3.678 -0.042 3.029 - 4TET H75 175 3.528 0.331 2.791 - 4TET H76 176 3.506 0.167 2.600 - 5CAP C89 177 3.272 1.112 2.069 - 5CAP O9 178 3.374 1.157 2.165 - 5CAP H77 179 3.236 1.012 2.096 - 5CAP H78 180 3.312 1.104 1.968 - 5CAP H79 181 3.178 1.168 2.065 - 6CAP C90 182 4.228 -0.226 2.619 - 6CAP C91 183 4.216 -0.118 2.726 - 6CAP C92 184 4.225 0.030 2.668 - 6CAP C93 185 4.319 -0.141 2.834 - 6CAP O10 186 4.097 -0.132 2.804 - 6CAP C94 187 3.976 -0.102 2.751 - 6CAP O11 188 3.948 -0.089 2.635 - 6CAP H80 189 4.325 -0.227 2.567 - 6CAP H81 190 4.150 -0.202 2.545 - 6CAP H82 191 4.195 -0.324 2.654 - 6CAP H83 192 4.154 0.050 2.587 - 6CAP H84 193 4.328 0.042 2.632 - 6CAP H85 194 4.209 0.101 2.750 - 6CAP H86 195 4.307 -0.069 2.915 - 6CAP H87 196 4.309 -0.237 2.884 - 6CAP H88 197 4.424 -0.130 2.803 - 4.33223 4.33223 4.33223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42000.0 - 197 - 1TET C1 1 3.619 1.071 1.984 - 1TET O1 2 3.519 1.056 1.912 - 1TET C2 3 3.599 1.120 2.127 - 1TET C3 4 3.469 1.138 2.182 - 1TET C4 5 3.458 1.191 2.311 - 1TET C5 6 3.573 1.235 2.387 - 1TET C6 7 3.554 1.294 2.526 - 1TET C7 8 3.655 1.287 2.628 - 1TET C8 9 3.637 1.362 2.747 - 1TET C9 10 3.513 1.425 2.776 - 1TET O2 11 3.496 1.478 2.903 - 1TET C10 12 3.418 1.392 2.986 - 1TET C11 13 3.416 1.433 2.674 - 1TET C12 14 3.434 1.363 2.551 - 1TET C13 15 3.773 1.198 2.618 - 1TET C14 16 3.902 1.243 2.644 - 1TET C15 17 4.013 1.158 2.646 - 1TET C16 18 3.995 1.024 2.610 - 1TET C17 19 3.865 0.973 2.584 - 1TET C18 20 3.750 1.062 2.587 - 1TET C19 21 3.840 0.826 2.553 - 1TET N1 22 3.724 0.811 2.465 - 1TET C20 23 3.803 0.741 2.680 - 1TET C21 24 3.698 1.219 2.323 - 1TET C22 25 3.709 1.152 2.201 - 1TET H1 26 3.384 1.095 2.129 - 1TET H2 27 3.356 1.203 2.346 - 1TET H3 28 3.714 1.344 2.821 - 1TET H4 29 3.312 1.398 2.954 - 1TET H5 30 3.419 1.418 3.092 - 1TET H6 31 3.449 1.287 2.987 - 1TET H7 32 3.323 1.488 2.687 - 1TET H8 33 3.355 1.377 2.477 - 1TET H9 34 3.926 1.347 2.668 - 1TET H10 35 4.113 1.189 2.673 - 1TET H11 36 4.079 0.955 2.606 - 1TET H12 37 3.647 1.033 2.572 - 1TET H13 38 3.937 0.791 2.517 - 1TET H14 39 3.641 0.772 2.509 - 1TET H15 40 3.807 0.635 2.657 - 1TET H16 41 3.710 0.776 2.726 - 1TET H17 42 3.885 0.762 2.749 - 1TET H18 43 3.786 1.259 2.375 - 1TET H19 44 3.807 1.132 2.159 - 2TET C23 45 3.729 0.815 2.326 - 2TET O3 46 3.835 0.850 2.269 - 2TET C24 47 3.606 0.803 2.248 - 2TET C25 48 3.607 0.773 2.111 - 2TET C26 49 3.494 0.761 2.032 - 2TET C27 50 3.367 0.776 2.094 - 2TET C28 51 3.243 0.756 2.019 - 2TET C29 52 3.124 0.708 2.071 - 2TET C30 53 3.009 0.719 1.998 - 2TET C31 54 3.002 0.774 1.866 - 2TET O4 55 2.887 0.769 1.797 - 2TET C32 56 2.882 0.810 1.658 - 2TET C33 57 3.119 0.826 1.818 - 2TET C34 58 3.241 0.811 1.890 - 2TET C35 59 3.108 0.646 2.203 - 2TET C36 60 3.018 0.696 2.295 - 2TET C37 61 3.009 0.648 2.428 - 2TET C38 62 3.088 0.534 2.463 - 2TET C39 63 3.186 0.485 2.376 - 2TET C40 64 3.196 0.545 2.248 - 2TET C41 65 3.279 0.367 2.412 - 2TET N2 66 3.404 0.376 2.346 - 2TET C42 67 3.215 0.234 2.371 - 2TET C43 68 3.366 0.815 2.232 - 2TET C44 69 3.483 0.822 2.309 - 2TET H20 70 3.702 0.754 2.062 - 2TET H21 71 3.490 0.730 1.928 - 2TET H22 72 2.926 0.668 2.045 - 2TET H23 73 2.784 0.797 1.611 - 2TET H24 74 2.958 0.757 1.600 - 2TET H25 75 2.897 0.918 1.658 - 2TET H26 76 3.125 0.872 1.720 - 2TET H27 77 3.327 0.859 1.846 - 2TET H28 78 2.947 0.770 2.261 - 2TET H29 79 2.943 0.683 2.506 - 2TET H30 80 3.081 0.493 2.563 - 2TET H31 81 3.276 0.516 2.181 - 2TET H32 82 3.288 0.372 2.521 - 2TET H33 83 3.437 0.297 2.289 - 2TET H34 84 3.210 0.227 2.262 - 2TET H35 85 3.115 0.223 2.413 - 2TET H36 86 3.276 0.155 2.415 - 2TET H37 87 3.279 0.840 2.292 - 2TET H38 88 3.476 0.841 2.416 - 3TET C45 89 3.506 0.459 2.385 - 3TET O5 90 3.488 0.544 2.475 - 3TET C46 91 3.641 0.442 2.332 - 3TET C47 92 3.762 0.493 2.392 - 3TET C48 93 3.887 0.467 2.334 - 3TET C49 94 3.902 0.399 2.215 - 3TET C50 95 4.041 0.373 2.165 - 3TET C51 96 4.080 0.255 2.097 - 3TET C52 97 4.207 0.246 2.038 - 3TET C53 98 4.296 0.350 2.043 - 3TET O6 99 4.421 0.329 1.989 - 3TET C54 100 4.516 0.440 1.987 - 3TET C55 101 4.264 0.462 2.114 - 3TET C56 102 4.136 0.477 2.176 - 3TET C57 103 3.989 0.139 2.089 - 3TET C58 104 3.972 0.076 1.960 - 3TET C59 105 3.894 -0.036 1.943 - 3TET C60 106 3.819 -0.087 2.045 - 3TET C61 107 3.835 -0.036 2.178 - 3TET C62 108 3.924 0.074 2.197 - 3TET C63 109 3.765 -0.109 2.289 - 3TET N3 110 3.761 -0.034 2.410 - 3TET C64 111 3.843 -0.239 2.313 - 3TET C65 112 3.789 0.355 2.155 - 3TET C66 113 3.664 0.372 2.206 - 3TET H39 114 3.756 0.552 2.483 - 3TET H40 115 3.975 0.509 2.380 - 3TET H41 116 4.237 0.154 1.988 - 3TET H42 117 4.473 0.530 1.942 - 3TET H43 118 4.615 0.418 1.944 - 3TET H44 119 4.534 0.460 2.092 - 3TET H45 120 4.322 0.553 2.121 - 3TET H46 121 4.118 0.575 2.219 - 3TET H47 122 4.019 0.119 1.872 - 3TET H48 123 3.897 -0.074 1.842 - 3TET H49 124 3.752 -0.171 2.030 - 3TET H50 125 3.940 0.109 2.299 - 3TET H51 126 3.665 -0.139 2.257 - 3TET H52 127 3.834 -0.053 2.480 - 3TET H53 128 3.834 -0.304 2.225 - 3TET H54 129 3.802 -0.293 2.400 - 3TET H55 130 3.949 -0.218 2.327 - 3TET H56 131 3.801 0.317 2.054 - 3TET H57 132 3.577 0.333 2.154 - 4TET C67 133 3.663 0.047 2.446 - 4TET O7 134 3.554 0.045 2.388 - 4TET C68 135 3.686 0.139 2.562 - 4TET C69 136 3.582 0.192 2.637 - 4TET C70 137 3.611 0.277 2.744 - 4TET C71 138 3.745 0.321 2.775 - 4TET C72 139 3.764 0.413 2.890 - 4TET C73 140 3.867 0.390 2.983 - 4TET C74 141 3.892 0.481 3.082 - 4TET C75 142 3.808 0.599 3.094 - 4TET O8 143 3.837 0.683 3.198 - 4TET C76 144 3.723 0.711 3.283 - 4TET C77 145 3.708 0.625 3.004 - 4TET C78 146 3.687 0.532 2.902 - 4TET C79 147 3.945 0.271 2.993 - 4TET C80 148 4.085 0.278 3.003 - 4TET C81 149 4.158 0.165 3.010 - 4TET C82 150 4.096 0.041 3.018 - 4TET C83 151 3.954 0.028 3.006 - 4TET C84 152 3.880 0.148 2.997 - 4TET C85 153 3.896 -0.109 2.992 - 4TET N4 154 3.858 -0.118 2.848 - 4TET C86 155 3.763 -0.126 3.068 - 4TET C87 156 3.850 0.276 2.687 - 4TET C88 157 3.820 0.179 2.584 - 4TET H58 158 3.483 0.158 2.606 - 4TET H59 159 3.526 0.306 2.804 - 4TET H60 160 3.979 0.474 3.147 - 4TET H61 161 3.748 0.668 3.380 - 4TET H62 162 3.631 0.665 3.247 - 4TET H63 163 3.706 0.819 3.287 - 4TET H64 164 3.645 0.714 3.009 - 4TET H65 165 3.612 0.551 2.826 - 4TET H66 166 4.129 0.376 2.987 - 4TET H67 167 4.266 0.167 3.014 - 4TET H68 168 4.156 -0.048 3.032 - 4TET H69 169 3.772 0.142 2.990 - 4TET H70 170 3.968 -0.189 3.012 - 4TET H71 171 3.791 -0.048 2.816 - 4TET H72 172 3.691 -0.050 3.040 - 4TET H73 173 3.770 -0.114 3.177 - 4TET H74 174 3.713 -0.219 3.036 - 4TET H75 175 3.951 0.309 2.708 - 4TET H76 176 3.899 0.154 2.514 - 5CAP C89 177 3.761 1.008 1.804 - 5CAP O9 178 3.752 1.037 1.943 - 5CAP H77 179 3.745 1.098 1.743 - 5CAP H78 180 3.684 0.936 1.776 - 5CAP H79 181 3.860 0.965 1.783 - 6CAP C90 182 4.113 -0.376 2.601 - 6CAP C91 183 4.164 -0.258 2.688 - 6CAP C92 184 4.211 -0.145 2.595 - 6CAP C93 185 4.294 -0.298 2.773 - 6CAP O10 186 4.064 -0.217 2.785 - 6CAP C94 187 3.945 -0.160 2.754 - 6CAP O11 188 3.901 -0.143 2.646 - 6CAP H80 189 4.070 -0.453 2.666 - 6CAP H81 190 4.194 -0.407 2.535 - 6CAP H82 191 4.030 -0.343 2.537 - 6CAP H83 192 4.242 -0.054 2.648 - 6CAP H84 193 4.135 -0.118 2.521 - 6CAP H85 194 4.296 -0.185 2.541 - 6CAP H86 195 4.341 -0.211 2.820 - 6CAP H87 196 4.273 -0.371 2.851 - 6CAP H88 197 4.371 -0.345 2.709 - 4.33070 4.33070 4.33070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 62000.0 - 197 - 1TET C1 1 3.619 1.065 2.025 - 1TET O1 2 3.516 1.037 1.962 - 1TET C2 3 3.618 1.119 2.165 - 1TET C3 4 3.493 1.142 2.227 - 1TET C4 5 3.491 1.189 2.359 - 1TET C5 6 3.609 1.229 2.427 - 1TET C6 7 3.597 1.284 2.573 - 1TET C7 8 3.689 1.257 2.677 - 1TET C8 9 3.682 1.316 2.799 - 1TET C9 10 3.576 1.403 2.830 - 1TET O2 11 3.575 1.450 2.957 - 1TET C10 12 3.453 1.516 3.008 - 1TET C11 13 3.480 1.428 2.731 - 1TET C12 14 3.489 1.368 2.605 - 1TET C13 15 3.800 1.161 2.661 - 1TET C14 16 3.933 1.197 2.671 - 1TET C15 17 4.040 1.105 2.639 - 1TET C16 18 4.009 0.973 2.601 - 1TET C17 19 3.876 0.931 2.592 - 1TET C18 20 3.777 1.027 2.617 - 1TET C19 21 3.849 0.784 2.562 - 1TET N1 22 3.741 0.777 2.472 - 1TET C20 23 3.815 0.705 2.692 - 1TET C21 24 3.726 1.218 2.365 - 1TET C22 25 3.731 1.163 2.237 - 1TET H1 26 3.394 1.125 2.186 - 1TET H2 27 3.399 1.196 2.415 - 1TET H3 28 3.758 1.294 2.872 - 1TET H4 29 3.363 1.461 2.978 - 1TET H5 30 3.437 1.610 2.955 - 1TET H6 31 3.473 1.534 3.114 - 1TET H7 32 3.400 1.500 2.742 - 1TET H8 33 3.412 1.399 2.535 - 1TET H9 34 3.967 1.295 2.701 - 1TET H10 35 4.141 1.145 2.636 - 1TET H11 36 4.088 0.906 2.569 - 1TET H12 37 3.672 0.998 2.614 - 1TET H13 38 3.932 0.738 2.508 - 1TET H14 39 3.649 0.742 2.499 - 1TET H15 40 3.910 0.667 2.730 - 1TET H16 41 3.745 0.627 2.664 - 1TET H17 42 3.769 0.773 2.764 - 1TET H18 43 3.826 1.247 2.399 - 1TET H19 44 3.829 1.143 2.194 - 2TET C23 45 3.752 0.764 2.334 - 2TET O3 46 3.867 0.779 2.280 - 2TET C24 47 3.626 0.753 2.254 - 2TET C25 48 3.637 0.723 2.117 - 2TET C26 49 3.521 0.722 2.042 - 2TET C27 50 3.395 0.740 2.107 - 2TET C28 51 3.276 0.741 2.013 - 2TET C29 52 3.143 0.693 2.055 - 2TET C30 53 3.043 0.692 1.958 - 2TET C31 54 3.058 0.733 1.832 - 2TET O4 55 2.948 0.719 1.747 - 2TET C32 56 2.979 0.698 1.610 - 2TET C33 57 3.183 0.784 1.791 - 2TET C34 58 3.290 0.790 1.879 - 2TET C35 59 3.111 0.643 2.197 - 2TET C36 60 3.001 0.692 2.266 - 2TET C37 61 2.972 0.639 2.392 - 2TET C38 62 3.053 0.536 2.453 - 2TET C39 63 3.158 0.481 2.385 - 2TET C40 64 3.186 0.535 2.255 - 2TET C41 65 3.246 0.380 2.444 - 2TET N2 66 3.374 0.363 2.379 - 2TET C42 67 3.166 0.245 2.450 - 2TET C43 68 3.388 0.788 2.242 - 2TET C44 69 3.507 0.791 2.311 - 2TET H20 70 3.736 0.709 2.073 - 2TET H21 71 3.521 0.698 1.936 - 2TET H22 72 2.944 0.671 1.996 - 2TET H23 73 2.892 0.658 1.556 - 2TET H24 74 3.063 0.627 1.599 - 2TET H25 75 3.002 0.794 1.563 - 2TET H26 76 3.202 0.823 1.690 - 2TET H27 77 3.382 0.830 1.837 - 2TET H28 78 2.946 0.775 2.225 - 2TET H29 79 2.886 0.683 2.441 - 2TET H30 80 3.029 0.507 2.555 - 2TET H31 81 3.267 0.494 2.195 - 2TET H32 82 3.270 0.403 2.548 - 2TET H33 83 3.381 0.312 2.291 - 2TET H34 84 3.118 0.226 2.353 - 2TET H35 85 3.085 0.254 2.523 - 2TET H36 86 3.229 0.161 2.483 - 2TET H37 87 3.293 0.810 2.292 - 2TET H38 88 3.493 0.839 2.408 - 3TET C45 89 3.483 0.437 2.413 - 3TET O5 90 3.477 0.515 2.509 - 3TET C46 91 3.611 0.412 2.343 - 3TET C47 92 3.733 0.458 2.396 - 3TET C48 93 3.855 0.442 2.332 - 3TET C49 94 3.865 0.377 2.200 - 3TET C50 95 3.995 0.359 2.133 - 3TET C51 96 4.034 0.243 2.059 - 3TET C52 97 4.157 0.245 1.992 - 3TET C53 98 4.254 0.346 2.006 - 3TET O6 99 4.369 0.326 1.934 - 3TET C54 100 4.463 0.431 1.934 - 3TET C55 101 4.215 0.451 2.086 - 3TET C56 102 4.089 0.462 2.146 - 3TET C57 103 3.947 0.127 2.058 - 3TET C58 104 3.891 0.093 1.932 - 3TET C59 105 3.816 -0.024 1.925 - 3TET C60 106 3.774 -0.089 2.040 - 3TET C61 107 3.826 -0.057 2.167 - 3TET C62 108 3.923 0.045 2.176 - 3TET C63 109 3.781 -0.132 2.291 - 3TET N3 110 3.776 -0.045 2.408 - 3TET C64 111 3.883 -0.246 2.315 - 3TET C65 112 3.738 0.335 2.149 - 3TET C66 113 3.617 0.341 2.225 - 3TET H39 114 3.726 0.501 2.496 - 3TET H40 115 3.938 0.484 2.387 - 3TET H41 116 4.174 0.161 1.924 - 3TET H42 117 4.551 0.405 1.873 - 3TET H43 118 4.489 0.467 2.035 - 3TET H44 119 4.418 0.520 1.890 - 3TET H45 120 4.283 0.535 2.095 - 3TET H46 121 4.056 0.552 2.197 - 3TET H47 122 3.902 0.158 1.845 - 3TET H48 123 3.777 -0.057 1.830 - 3TET H49 124 3.705 -0.174 2.038 - 3TET H50 125 3.965 0.057 2.275 - 3TET H51 126 3.678 -0.172 2.284 - 3TET H52 127 3.856 -0.050 2.472 - 3TET H53 128 3.850 -0.302 2.402 - 3TET H54 129 3.982 -0.202 2.334 - 3TET H55 130 3.890 -0.314 2.230 - 3TET H56 131 3.741 0.288 2.051 - 3TET H57 132 3.524 0.299 2.187 - 4TET C67 133 3.676 0.041 2.432 - 4TET O7 134 3.575 0.031 2.363 - 4TET C68 135 3.682 0.139 2.543 - 4TET C69 136 3.560 0.155 2.610 - 4TET C70 137 3.558 0.239 2.716 - 4TET C71 138 3.672 0.317 2.758 - 4TET C72 139 3.670 0.412 2.872 - 4TET C73 140 3.774 0.431 2.972 - 4TET C74 141 3.759 0.540 3.064 - 4TET C75 142 3.639 0.615 3.066 - 4TET O8 143 3.604 0.711 3.152 - 4TET C76 144 3.693 0.724 3.266 - 4TET C77 145 3.544 0.592 2.968 - 4TET C78 146 3.559 0.498 2.868 - 4TET C79 147 3.901 0.349 2.985 - 4TET C80 148 4.025 0.410 3.010 - 4TET C81 149 4.138 0.331 3.033 - 4TET C82 150 4.124 0.189 3.033 - 4TET C83 151 4.009 0.130 2.998 - 4TET C84 152 3.897 0.212 2.977 - 4TET C85 153 3.988 -0.022 2.973 - 4TET N4 154 3.940 -0.043 2.838 - 4TET C86 155 3.894 -0.080 3.071 - 4TET C87 156 3.791 0.300 2.686 - 4TET C88 157 3.793 0.209 2.579 - 4TET H58 158 3.477 0.089 2.590 - 4TET H59 159 3.473 0.260 2.780 - 4TET H60 160 3.842 0.557 3.132 - 4TET H61 161 3.795 0.745 3.234 - 4TET H62 162 3.682 0.630 3.322 - 4TET H63 163 3.649 0.808 3.321 - 4TET H64 164 3.455 0.656 2.968 - 4TET H65 165 3.490 0.495 2.784 - 4TET H66 166 4.030 0.518 3.023 - 4TET H67 167 4.233 0.384 3.046 - 4TET H68 168 4.213 0.130 3.056 - 4TET H69 169 3.806 0.162 2.944 - 4TET H70 170 4.084 -0.072 2.987 - 4TET H71 171 3.868 0.022 2.810 - 4TET H72 172 3.901 -0.188 3.084 - 4TET H73 173 3.787 -0.063 3.049 - 4TET H74 174 3.903 -0.040 3.173 - 4TET H75 175 3.884 0.351 2.709 - 4TET H76 176 3.883 0.201 2.519 - 5CAP C89 177 3.759 0.968 1.864 - 5CAP O9 178 3.747 1.059 1.974 - 5CAP H77 179 3.689 0.990 1.783 - 5CAP H78 180 3.743 0.869 1.907 - 5CAP H79 181 3.859 0.971 1.820 - 6CAP C90 182 4.244 -0.140 2.542 - 6CAP C91 183 4.206 -0.217 2.665 - 6CAP C92 184 4.331 -0.276 2.731 - 6CAP C93 185 4.119 -0.341 2.629 - 6CAP O10 186 4.142 -0.130 2.768 - 6CAP C94 187 4.020 -0.085 2.738 - 6CAP O11 188 3.970 -0.070 2.625 - 6CAP H80 189 4.297 -0.047 2.565 - 6CAP H81 190 4.153 -0.125 2.483 - 6CAP H82 191 4.311 -0.204 2.483 - 6CAP H83 192 4.308 -0.353 2.806 - 6CAP H84 193 4.371 -0.193 2.791 - 6CAP H85 194 4.404 -0.314 2.659 - 6CAP H86 195 4.174 -0.416 2.570 - 6CAP H87 196 4.081 -0.392 2.718 - 6CAP H88 197 4.033 -0.303 2.573 - 4.34851 4.34851 4.34851 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 78000.0 - 197 - 1TET C1 1 3.595 1.069 2.057 - 1TET O1 2 3.489 1.079 1.989 - 1TET C2 3 3.606 1.119 2.194 - 1TET C3 4 3.497 1.155 2.271 - 1TET C4 5 3.512 1.206 2.404 - 1TET C5 6 3.635 1.234 2.459 - 1TET C6 7 3.650 1.290 2.591 - 1TET C7 8 3.758 1.256 2.680 - 1TET C8 9 3.775 1.324 2.798 - 1TET C9 10 3.691 1.424 2.830 - 1TET O2 11 3.721 1.497 2.945 - 1TET C10 12 3.628 1.599 2.988 - 1TET C11 13 3.574 1.451 2.756 - 1TET C12 14 3.552 1.382 2.638 - 1TET C13 15 3.856 1.145 2.656 - 1TET C14 16 3.995 1.161 2.671 - 1TET C15 17 4.083 1.056 2.655 - 1TET C16 18 4.038 0.932 2.607 - 1TET C17 19 3.904 0.906 2.597 - 1TET C18 20 3.809 1.015 2.622 - 1TET C19 21 3.852 0.764 2.565 - 1TET N1 22 3.739 0.775 2.474 - 1TET C20 23 3.808 0.690 2.693 - 1TET C21 24 3.750 1.204 2.379 - 1TET C22 25 3.735 1.147 2.250 - 1TET H1 26 3.399 1.133 2.230 - 1TET H2 27 3.424 1.220 2.467 - 1TET H3 28 3.857 1.289 2.859 - 1TET H4 29 3.674 1.659 3.067 - 1TET H5 30 3.539 1.556 3.035 - 1TET H6 31 3.593 1.665 2.908 - 1TET H7 32 3.501 1.528 2.781 - 1TET H8 33 3.460 1.397 2.584 - 1TET H9 34 4.041 1.253 2.705 - 1TET H10 35 4.190 1.075 2.658 - 1TET H11 36 4.102 0.850 2.578 - 1TET H12 37 3.704 0.999 2.605 - 1TET H13 38 3.933 0.706 2.519 - 1TET H14 39 3.647 0.745 2.506 - 1TET H15 40 3.724 0.743 2.739 - 1TET H16 41 3.885 0.693 2.771 - 1TET H17 42 3.773 0.588 2.676 - 1TET H18 43 3.845 1.232 2.419 - 1TET H19 44 3.823 1.133 2.188 - 2TET C23 45 3.745 0.755 2.337 - 2TET O3 46 3.856 0.754 2.279 - 2TET C24 47 3.627 0.747 2.244 - 2TET C25 48 3.637 0.673 2.120 - 2TET C26 49 3.524 0.657 2.039 - 2TET C27 50 3.403 0.711 2.074 - 2TET C28 51 3.284 0.701 1.979 - 2TET C29 52 3.155 0.667 2.025 - 2TET C30 53 3.047 0.678 1.937 - 2TET C31 54 3.059 0.702 1.800 - 2TET O4 55 2.943 0.702 1.724 - 2TET C32 56 2.955 0.721 1.581 - 2TET C33 57 3.194 0.733 1.756 - 2TET C34 58 3.308 0.723 1.840 - 2TET C35 59 3.120 0.622 2.168 - 2TET C36 60 3.011 0.684 2.234 - 2TET C37 61 2.967 0.641 2.363 - 2TET C38 62 3.042 0.552 2.426 - 2TET C39 63 3.153 0.481 2.365 - 2TET C40 64 3.193 0.522 2.238 - 2TET C41 65 3.234 0.394 2.454 - 2TET N2 66 3.364 0.345 2.400 - 2TET C42 67 3.154 0.270 2.494 - 2TET C43 68 3.393 0.788 2.194 - 2TET C44 69 3.509 0.801 2.277 - 2TET H20 70 3.731 0.633 2.085 - 2TET H21 71 3.531 0.609 1.941 - 2TET H22 72 2.945 0.663 1.973 - 2TET H23 73 2.984 0.629 1.531 - 2TET H24 74 3.029 0.799 1.562 - 2TET H25 75 2.859 0.753 1.543 - 2TET H26 76 3.217 0.749 1.651 - 2TET H27 77 3.407 0.738 1.797 - 2TET H28 78 2.966 0.773 2.191 - 2TET H29 79 2.882 0.693 2.406 - 2TET H30 80 3.015 0.528 2.528 - 2TET H31 81 3.285 0.485 2.195 - 2TET H32 82 3.255 0.445 2.549 - 2TET H33 83 3.361 0.291 2.313 - 2TET H34 84 3.136 0.211 2.404 - 2TET H35 85 3.059 0.301 2.536 - 2TET H36 86 3.204 0.206 2.568 - 2TET H37 87 3.298 0.830 2.224 - 2TET H38 88 3.492 0.848 2.373 - 3TET C45 89 3.486 0.410 2.434 - 3TET O5 90 3.488 0.480 2.535 - 3TET C46 91 3.605 0.391 2.348 - 3TET C47 92 3.733 0.422 2.393 - 3TET C48 93 3.845 0.402 2.307 - 3TET C49 94 3.826 0.359 2.176 - 3TET C50 95 3.938 0.350 2.072 - 3TET C51 96 3.972 0.231 2.008 - 3TET C52 97 4.086 0.239 1.921 - 3TET C53 98 4.163 0.352 1.896 - 3TET O6 99 4.275 0.345 1.810 - 3TET C54 100 4.328 0.469 1.754 - 3TET C55 101 4.129 0.469 1.957 - 3TET C56 102 4.016 0.463 2.052 - 3TET C57 103 3.908 0.100 2.021 - 3TET C58 104 3.856 0.031 1.909 - 3TET C59 105 3.800 -0.096 1.928 - 3TET C60 106 3.781 -0.147 2.056 - 3TET C61 107 3.829 -0.077 2.169 - 3TET C62 108 3.884 0.053 2.152 - 3TET C63 109 3.800 -0.128 2.307 - 3TET N3 110 3.793 -0.014 2.404 - 3TET C64 111 3.923 -0.217 2.348 - 3TET C65 112 3.692 0.322 2.135 - 3TET C66 113 3.584 0.335 2.221 - 3TET H39 114 3.758 0.459 2.493 - 3TET H40 115 3.939 0.425 2.355 - 3TET H41 116 4.124 0.145 1.882 - 3TET H42 117 4.381 0.517 1.836 - 3TET H43 118 4.247 0.532 1.718 - 3TET H44 119 4.397 0.457 1.669 - 3TET H45 120 4.184 0.561 1.939 - 3TET H46 121 3.987 0.554 2.106 - 3TET H47 122 3.866 0.074 1.810 - 3TET H48 123 3.765 -0.151 1.842 - 3TET H49 124 3.727 -0.241 2.056 - 3TET H50 125 3.908 0.113 2.239 - 3TET H51 126 3.714 -0.194 2.299 - 3TET H52 127 3.882 0.020 2.440 - 3TET H53 128 4.015 -0.158 2.365 - 3TET H54 129 3.938 -0.293 2.271 - 3TET H55 130 3.907 -0.259 2.447 - 3TET H56 131 3.679 0.289 2.033 - 3TET H57 132 3.484 0.312 2.186 - 4TET C67 133 3.677 0.031 2.461 - 4TET O7 134 3.576 -0.019 2.422 - 4TET C68 135 3.675 0.130 2.575 - 4TET C69 136 3.561 0.130 2.663 - 4TET C70 137 3.564 0.220 2.768 - 4TET C71 138 3.674 0.307 2.801 - 4TET C72 139 3.671 0.408 2.912 - 4TET C73 140 3.755 0.416 3.026 - 4TET C74 141 3.733 0.518 3.121 - 4TET C75 142 3.628 0.609 3.111 - 4TET O8 143 3.607 0.708 3.200 - 4TET C76 144 3.598 0.664 3.338 - 4TET C77 145 3.551 0.607 2.994 - 4TET C78 146 3.570 0.506 2.900 - 4TET C79 147 3.867 0.321 3.043 - 4TET C80 148 3.997 0.363 3.085 - 4TET C81 149 4.102 0.270 3.088 - 4TET C82 150 4.085 0.135 3.047 - 4TET C83 151 3.958 0.088 3.012 - 4TET C84 152 3.849 0.186 3.015 - 4TET C85 153 3.931 -0.052 2.959 - 4TET N4 154 3.922 -0.048 2.809 - 4TET C86 155 3.802 -0.109 3.019 - 4TET C87 156 3.794 0.286 2.718 - 4TET C88 157 3.791 0.205 2.609 - 4TET H58 158 3.476 0.065 2.648 - 4TET H59 159 3.481 0.217 2.838 - 4TET H60 160 3.805 0.534 3.200 - 4TET H61 161 3.577 0.756 3.392 - 4TET H62 162 3.688 0.613 3.373 - 4TET H63 163 3.516 0.592 3.347 - 4TET H64 164 3.473 0.682 2.981 - 4TET H65 165 3.499 0.511 2.817 - 4TET H66 166 4.011 0.470 3.100 - 4TET H67 167 4.198 0.310 3.120 - 4TET H68 168 4.172 0.071 3.037 - 4TET H69 169 3.755 0.139 2.985 - 4TET H70 170 4.014 -0.111 2.998 - 4TET H71 171 3.853 0.011 2.762 - 4TET H72 172 3.723 -0.109 2.944 - 4TET H73 173 3.769 -0.049 3.104 - 4TET H74 174 3.821 -0.207 3.065 - 4TET H75 175 3.889 0.332 2.743 - 4TET H76 176 3.879 0.191 2.546 - 5CAP C89 177 3.701 0.956 1.867 - 5CAP O9 178 3.712 1.013 2.000 - 5CAP H77 179 3.705 1.032 1.788 - 5CAP H78 180 3.610 0.896 1.859 - 5CAP H79 181 3.782 0.885 1.849 - 6CAP C90 182 4.248 -0.221 2.592 - 6CAP C91 183 4.275 -0.109 2.695 - 6CAP C92 184 4.309 0.016 2.624 - 6CAP C93 185 4.379 -0.151 2.789 - 6CAP O10 186 4.156 -0.095 2.782 - 6CAP C94 187 4.039 -0.046 2.734 - 6CAP O11 188 4.025 -0.002 2.621 - 6CAP H80 189 4.346 -0.264 2.568 - 6CAP H81 190 4.198 -0.181 2.503 - 6CAP H82 191 4.183 -0.288 2.650 - 6CAP H83 192 4.289 0.100 2.692 - 6CAP H84 193 4.254 0.033 2.531 - 6CAP H85 194 4.413 0.016 2.591 - 6CAP H86 195 4.396 -0.070 2.858 - 6CAP H87 196 4.353 -0.239 2.848 - 6CAP H88 197 4.475 -0.166 2.740 - 4.34242 4.34242 4.34242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86000.0 - 197 - 1TET C1 1 3.320 1.099 2.112 - 1TET O1 2 3.332 1.112 1.995 - 1TET C2 3 3.441 1.142 2.194 - 1TET C3 4 3.433 1.147 2.331 - 1TET C4 5 3.541 1.198 2.407 - 1TET C5 6 3.661 1.239 2.343 - 1TET C6 7 3.763 1.313 2.413 - 1TET C7 8 3.904 1.315 2.379 - 1TET C8 9 3.997 1.397 2.446 - 1TET C9 10 3.950 1.474 2.557 - 1TET O2 11 4.037 1.551 2.634 - 1TET C10 12 3.989 1.681 2.682 - 1TET C11 13 3.814 1.468 2.595 - 1TET C12 14 3.727 1.390 2.523 - 1TET C13 15 3.963 1.224 2.275 - 1TET C14 16 4.050 1.279 2.177 - 1TET C15 17 4.110 1.201 2.082 - 1TET C16 18 4.096 1.062 2.085 - 1TET C17 19 4.015 1.006 2.184 - 1TET C18 20 3.951 1.084 2.283 - 1TET C19 21 4.000 0.855 2.183 - 1TET N1 22 3.859 0.812 2.191 - 1TET C20 23 4.065 0.798 2.315 - 1TET C21 24 3.663 1.235 2.198 - 1TET C22 25 3.559 1.180 2.128 - 1TET H1 26 3.349 1.101 2.382 - 1TET H2 27 3.523 1.200 2.513 - 1TET H3 28 4.101 1.412 2.416 - 1TET H4 29 3.932 1.658 2.772 - 1TET H5 30 3.925 1.728 2.607 - 1TET H6 31 4.072 1.749 2.696 - 1TET H7 32 3.782 1.527 2.680 - 1TET H8 33 3.623 1.396 2.555 - 1TET H9 34 4.062 1.387 2.177 - 1TET H10 35 4.162 1.253 2.002 - 1TET H11 36 4.148 1.009 2.007 - 1TET H12 37 3.899 1.040 2.366 - 1TET H13 38 4.044 0.823 2.090 - 1TET H14 39 3.806 0.852 2.268 - 1TET H15 40 4.064 0.689 2.313 - 1TET H16 41 4.002 0.831 2.399 - 1TET H17 42 4.168 0.833 2.324 - 1TET H18 43 3.742 1.274 2.136 - 1TET H19 44 3.575 1.176 2.021 - 2TET C23 45 3.802 0.718 2.108 - 2TET O3 46 3.861 0.650 2.023 - 2TET C24 47 3.653 0.699 2.117 - 2TET C25 48 3.573 0.797 2.170 - 2TET C26 49 3.438 0.783 2.184 - 2TET C27 50 3.372 0.663 2.140 - 2TET C28 51 3.220 0.652 2.138 - 2TET C29 52 3.130 0.684 2.242 - 2TET C30 53 2.992 0.682 2.219 - 2TET C31 54 2.941 0.663 2.094 - 2TET O4 55 2.809 0.682 2.088 - 2TET C32 56 2.729 0.601 2.000 - 2TET C33 57 3.028 0.619 1.992 - 2TET C34 58 3.167 0.616 2.017 - 2TET C35 59 3.176 0.735 2.377 - 2TET C36 60 3.138 0.859 2.417 - 2TET C37 61 3.163 0.891 2.550 - 2TET C38 62 3.241 0.810 2.632 - 2TET C39 63 3.289 0.687 2.585 - 2TET C40 64 3.252 0.648 2.455 - 2TET C41 65 3.365 0.589 2.671 - 2TET N2 66 3.492 0.561 2.608 - 2TET C42 67 3.299 0.457 2.682 - 2TET C43 68 3.453 0.562 2.096 - 2TET C44 69 3.592 0.577 2.084 - 2TET H20 70 3.617 0.891 2.203 - 2TET H21 71 3.380 0.864 2.226 - 2TET H22 72 2.916 0.698 2.294 - 2TET H23 73 2.777 0.509 1.966 - 2TET H24 74 2.705 0.666 1.917 - 2TET H25 75 2.637 0.580 2.055 - 2TET H26 76 2.986 0.597 1.894 - 2TET H27 77 3.233 0.600 1.932 - 2TET H28 78 3.079 0.926 2.352 - 2TET H29 79 3.104 0.975 2.585 - 2TET H30 80 3.246 0.841 2.736 - 2TET H31 81 3.299 0.560 2.413 - 2TET H32 82 3.379 0.638 2.767 - 2TET H33 83 3.489 0.551 2.506 - 2TET H34 84 3.262 0.423 2.584 - 2TET H35 85 3.212 0.472 2.745 - 2TET H36 86 3.361 0.377 2.722 - 2TET H37 87 3.411 0.461 2.086 - 2TET H38 88 3.645 0.486 2.058 - 3TET C45 89 3.618 0.549 2.666 - 3TET O5 90 3.637 0.564 2.785 - 3TET C46 91 3.734 0.507 2.582 - 3TET C47 92 3.850 0.434 2.633 - 3TET C48 93 3.963 0.410 2.557 - 3TET C49 94 3.951 0.426 2.419 - 3TET C50 95 4.067 0.406 2.333 - 3TET C51 96 4.066 0.344 2.204 - 3TET C52 97 4.182 0.329 2.128 - 3TET C53 98 4.304 0.369 2.184 - 3TET O6 99 4.420 0.350 2.115 - 3TET C54 100 4.479 0.227 2.140 - 3TET C55 101 4.310 0.437 2.303 - 3TET C56 102 4.194 0.457 2.379 - 3TET C57 103 3.949 0.285 2.140 - 3TET C58 104 3.902 0.341 2.024 - 3TET C59 105 3.807 0.273 1.949 - 3TET C60 106 3.746 0.154 2.004 - 3TET C61 107 3.777 0.102 2.132 - 3TET C62 108 3.878 0.172 2.198 - 3TET C63 109 3.712 -0.017 2.200 - 3TET N3 110 3.696 -0.000 2.341 - 3TET C64 111 3.776 -0.152 2.164 - 3TET C65 112 3.837 0.488 2.367 - 3TET C66 113 3.731 0.527 2.446 - 3TET H39 114 3.866 0.410 2.738 - 3TET H40 115 4.052 0.367 2.604 - 3TET H41 116 4.185 0.275 2.033 - 3TET H42 117 4.436 0.150 2.074 - 3TET H43 118 4.474 0.199 2.246 - 3TET H44 119 4.582 0.236 2.103 - 3TET H45 120 4.405 0.474 2.338 - 3TET H46 121 4.194 0.507 2.476 - 3TET H47 122 3.955 0.429 1.988 - 3TET H48 123 3.776 0.305 1.851 - 3TET H49 124 3.659 0.116 1.948 - 3TET H50 125 3.901 0.142 2.300 - 3TET H51 126 3.612 -0.019 2.157 - 3TET H52 127 3.769 0.046 2.394 - 3TET H53 128 3.749 -0.171 2.060 - 3TET H54 129 3.729 -0.230 2.224 - 3TET H55 130 3.882 -0.140 2.189 - 3TET H56 131 3.842 0.518 2.263 - 3TET H57 132 3.650 0.583 2.400 - 4TET C67 133 3.586 -0.057 2.415 - 4TET O7 134 3.512 -0.135 2.355 - 4TET C68 135 3.562 -0.032 2.556 - 4TET C69 136 3.495 -0.132 2.634 - 4TET C70 137 3.466 -0.112 2.770 - 4TET C71 138 3.518 0.002 2.835 - 4TET C72 139 3.490 0.033 2.983 - 4TET C73 140 3.579 0.098 3.074 - 4TET C74 141 3.545 0.099 3.213 - 4TET C75 142 3.425 0.040 3.257 - 4TET O8 143 3.387 0.034 3.391 - 4TET C76 144 3.471 0.107 3.485 - 4TET C77 145 3.337 -0.019 3.169 - 4TET C78 146 3.369 -0.023 3.035 - 4TET C79 147 3.711 0.146 3.046 - 4TET C80 148 3.752 0.272 3.102 - 4TET C81 149 3.872 0.331 3.053 - 4TET C82 150 3.961 0.259 2.975 - 4TET C83 151 3.933 0.126 2.937 - 4TET C84 152 3.809 0.073 2.975 - 4TET C85 153 4.026 0.058 2.837 - 4TET N4 154 3.955 0.038 2.715 - 4TET C86 155 4.065 -0.079 2.894 - 4TET C87 156 3.587 0.098 2.761 - 4TET C88 157 3.604 0.083 2.620 - 4TET H58 158 3.471 -0.227 2.587 - 4TET H59 159 3.417 -0.192 2.825 - 4TET H60 160 3.615 0.148 3.279 - 4TET H61 161 3.425 0.084 3.582 - 4TET H62 162 3.462 0.215 3.470 - 4TET H63 163 3.572 0.067 3.479 - 4TET H64 164 3.239 -0.058 3.197 - 4TET H65 165 3.302 -0.068 2.963 - 4TET H66 166 3.679 0.332 3.154 - 4TET H67 167 3.907 0.427 3.087 - 4TET H68 168 4.054 0.301 2.937 - 4TET H69 169 3.779 -0.022 2.933 - 4TET H70 170 4.116 0.115 2.815 - 4TET H71 171 3.856 0.017 2.722 - 4TET H72 172 4.107 -0.066 2.994 - 4TET H73 173 4.143 -0.125 2.833 - 4TET H74 174 3.978 -0.143 2.882 - 4TET H75 175 3.620 0.184 2.818 - 4TET H76 176 3.654 0.163 2.566 - 5CAP C89 177 3.116 0.993 2.090 - 5CAP O9 178 3.207 1.055 2.178 - 5CAP H77 179 3.029 0.948 2.141 - 5CAP H78 180 3.163 0.905 2.044 - 5CAP H79 181 3.073 1.063 2.018 - 6CAP C90 182 4.364 -0.050 2.529 - 6CAP C91 183 4.224 -0.030 2.477 - 6CAP C92 184 4.183 -0.161 2.404 - 6CAP C93 185 4.225 0.088 2.377 - 6CAP O10 186 4.148 0.006 2.596 - 6CAP C94 187 4.017 0.020 2.602 - 6CAP O11 188 3.939 -0.005 2.512 - 6CAP H80 189 4.416 0.044 2.546 - 6CAP H81 190 4.425 -0.110 2.461 - 6CAP H82 191 4.361 -0.107 2.623 - 6CAP H83 192 4.255 -0.187 2.327 - 6CAP H84 193 4.086 -0.143 2.358 - 6CAP H85 194 4.165 -0.249 2.468 - 6CAP H86 195 4.250 0.182 2.428 - 6CAP H87 196 4.302 0.072 2.301 - 6CAP H88 197 4.129 0.096 2.326 - 4.35265 4.35265 4.35265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98000.0 - 197 - 1TET C1 1 4.323 1.151 2.524 - 1TET O1 2 4.407 1.233 2.561 - 1TET C2 3 4.179 1.177 2.547 - 1TET C3 4 4.074 1.086 2.503 - 1TET C4 5 3.940 1.120 2.525 - 1TET C5 6 3.902 1.242 2.575 - 1TET C6 7 3.758 1.276 2.601 - 1TET C7 8 3.658 1.188 2.650 - 1TET C8 9 3.526 1.229 2.671 - 1TET C9 10 3.484 1.358 2.633 - 1TET O2 11 3.345 1.390 2.635 - 1TET C10 12 3.323 1.522 2.672 - 1TET C11 13 3.580 1.444 2.582 - 1TET C12 14 3.713 1.406 2.569 - 1TET C13 15 3.696 1.047 2.687 - 1TET C14 16 3.777 1.027 2.798 - 1TET C15 17 3.811 0.894 2.834 - 1TET C16 18 3.755 0.787 2.757 - 1TET C17 19 3.668 0.810 2.649 - 1TET C18 20 3.637 0.943 2.618 - 1TET C19 21 3.616 0.686 2.584 - 1TET N1 22 3.533 0.718 2.467 - 1TET C20 23 3.533 0.599 2.681 - 1TET C21 24 3.998 1.333 2.619 - 1TET C22 25 4.132 1.300 2.604 - 1TET H1 26 4.090 0.990 2.457 - 1TET H2 27 3.874 1.039 2.494 - 1TET H3 28 3.462 1.156 2.720 - 1TET H4 29 3.354 1.593 2.595 - 1TET H5 30 3.383 1.537 2.762 - 1TET H6 31 3.219 1.538 2.700 - 1TET H7 32 3.551 1.544 2.548 - 1TET H8 33 3.776 1.485 2.531 - 1TET H9 34 3.821 1.113 2.849 - 1TET H10 35 3.873 0.870 2.921 - 1TET H11 36 3.782 0.686 2.784 - 1TET H12 37 3.567 0.959 2.537 - 1TET H13 38 3.697 0.617 2.561 - 1TET H14 39 3.435 0.693 2.463 - 1TET H15 40 3.449 0.660 2.715 - 1TET H16 41 3.595 0.571 2.766 - 1TET H17 42 3.491 0.509 2.633 - 1TET H18 43 3.968 1.422 2.673 - 1TET H19 44 4.202 1.374 2.642 - 2TET C23 45 3.597 0.712 2.342 - 2TET O3 46 3.721 0.721 2.340 - 2TET C24 47 3.519 0.720 2.219 - 2TET C25 48 3.392 0.780 2.221 - 2TET C26 49 3.319 0.775 2.109 - 2TET C27 50 3.352 0.704 1.995 - 2TET C28 51 3.269 0.696 1.877 - 2TET C29 52 3.138 0.644 1.875 - 2TET C30 53 3.070 0.647 1.754 - 2TET C31 54 3.128 0.702 1.641 - 2TET O4 55 3.050 0.706 1.529 - 2TET C32 56 3.097 0.653 1.409 - 2TET C33 57 3.260 0.751 1.638 - 2TET C34 58 3.330 0.750 1.758 - 2TET C35 59 3.072 0.593 1.991 - 2TET C36 60 2.954 0.650 2.036 - 2TET C37 61 2.891 0.602 2.153 - 2TET C38 62 2.951 0.499 2.226 - 2TET C39 63 3.066 0.439 2.179 - 2TET C40 64 3.123 0.482 2.062 - 2TET C41 65 3.137 0.334 2.268 - 2TET N2 66 3.277 0.323 2.237 - 2TET C42 67 3.080 0.191 2.260 - 2TET C43 68 3.480 0.645 1.988 - 2TET C44 69 3.562 0.653 2.102 - 2TET H20 70 3.361 0.834 2.309 - 2TET H21 71 3.225 0.828 2.103 - 2TET H22 72 2.965 0.624 1.745 - 2TET H23 73 3.156 0.562 1.417 - 2TET H24 74 3.168 0.723 1.364 - 2TET H25 75 3.018 0.630 1.336 - 2TET H26 76 3.294 0.800 1.548 - 2TET H27 77 3.432 0.786 1.748 - 2TET H28 78 2.897 0.719 1.975 - 2TET H29 79 2.808 0.658 2.195 - 2TET H30 80 2.920 0.467 2.325 - 2TET H31 81 3.215 0.439 2.024 - 2TET H32 82 3.128 0.370 2.370 - 2TET H33 83 3.306 0.269 2.157 - 2TET H34 84 3.085 0.153 2.157 - 2TET H35 85 2.976 0.192 2.295 - 2TET H36 86 3.142 0.128 2.324 - 2TET H37 87 3.512 0.594 1.897 - 2TET H38 88 3.661 0.609 2.108 - 3TET C45 89 3.381 0.381 2.302 - 3TET O5 90 3.355 0.439 2.406 - 3TET C46 91 3.519 0.355 2.261 - 3TET C47 92 3.635 0.385 2.339 - 3TET C48 93 3.762 0.379 2.293 - 3TET C49 94 3.790 0.328 2.164 - 3TET C50 95 3.926 0.322 2.123 - 3TET C51 96 3.980 0.195 2.091 - 3TET C52 97 4.110 0.181 2.038 - 3TET C53 98 4.185 0.297 2.021 - 3TET O6 99 4.311 0.287 1.969 - 3TET C54 100 4.394 0.404 1.953 - 3TET C55 101 4.139 0.425 2.068 - 3TET C56 102 4.006 0.435 2.115 - 3TET C57 103 3.914 0.067 2.094 - 3TET C58 104 3.876 -0.013 1.981 - 3TET C59 105 3.811 -0.136 1.989 - 3TET C60 106 3.772 -0.182 2.113 - 3TET C61 107 3.810 -0.115 2.233 - 3TET C62 108 3.882 0.012 2.220 - 3TET C63 109 3.760 -0.155 2.366 - 3TET N3 110 3.731 -0.047 2.452 - 3TET C64 111 3.871 -0.237 2.431 - 3TET C65 112 3.683 0.291 2.087 - 3TET C66 113 3.551 0.308 2.134 - 3TET H39 114 3.626 0.408 2.445 - 3TET H40 115 3.844 0.419 2.350 - 3TET H41 116 4.140 0.079 2.018 - 3TET H42 117 4.490 0.376 1.909 - 3TET H43 118 4.404 0.447 2.053 - 3TET H44 119 4.349 0.477 1.886 - 3TET H45 120 4.202 0.512 2.082 - 3TET H46 121 3.961 0.527 2.152 - 3TET H47 122 3.893 0.026 1.881 - 3TET H48 123 3.786 -0.182 1.894 - 3TET H49 124 3.716 -0.275 2.114 - 3TET H50 125 3.906 0.071 2.306 - 3TET H51 126 3.669 -0.214 2.356 - 3TET H52 127 3.786 0.039 2.447 - 3TET H53 128 3.843 -0.270 2.532 - 3TET H54 129 3.957 -0.172 2.444 - 3TET H55 130 3.901 -0.332 2.383 - 3TET H56 131 3.704 0.242 1.992 - 3TET H57 132 3.475 0.265 2.070 - 4TET C67 133 3.651 -0.060 2.562 - 4TET O7 134 3.583 -0.162 2.578 - 4TET C68 135 3.646 0.040 2.668 - 4TET C69 136 3.569 0.016 2.790 - 4TET C70 137 3.547 0.114 2.890 - 4TET C71 138 3.603 0.239 2.872 - 4TET C72 139 3.577 0.345 2.975 - 4TET C73 140 3.672 0.422 3.045 - 4TET C74 141 3.619 0.514 3.144 - 4TET C75 142 3.484 0.527 3.169 - 4TET O8 143 3.439 0.616 3.265 - 4TET C76 144 3.369 0.549 3.369 - 4TET C77 145 3.391 0.454 3.096 - 4TET C78 146 3.441 0.357 3.005 - 4TET C79 147 3.823 0.425 3.024 - 4TET C80 148 3.899 0.545 3.018 - 4TET C81 149 4.031 0.554 2.979 - 4TET C82 150 4.097 0.433 2.957 - 4TET C83 151 4.027 0.309 2.961 - 4TET C84 152 3.892 0.306 2.997 - 4TET C85 153 4.100 0.177 2.930 - 4TET N4 154 4.035 0.110 2.823 - 4TET C86 155 4.103 0.083 3.050 - 4TET C87 156 3.688 0.262 2.764 - 4TET C88 157 3.707 0.168 2.664 - 4TET H58 158 3.524 -0.079 2.814 - 4TET H59 159 3.485 0.085 2.974 - 4TET H60 160 3.686 0.578 3.199 - 4TET H61 161 3.355 0.623 3.449 - 4TET H62 162 3.421 0.461 3.408 - 4TET H63 163 3.267 0.520 3.341 - 4TET H64 164 3.283 0.471 3.099 - 4TET H65 165 3.368 0.302 2.946 - 4TET H66 166 3.860 0.643 3.044 - 4TET H67 167 4.091 0.644 2.982 - 4TET H68 168 4.203 0.435 2.935 - 4TET H69 169 3.825 0.220 3.001 - 4TET H70 170 4.204 0.204 2.912 - 4TET H71 171 3.936 0.092 2.830 - 4TET H72 172 4.135 0.124 3.145 - 4TET H73 173 4.173 0.000 3.030 - 4TET H74 174 4.004 0.037 3.062 - 4TET H75 175 3.744 0.355 2.752 - 4TET H76 176 3.784 0.189 2.591 - 5CAP C89 177 4.482 0.988 2.466 - 5CAP O9 178 4.346 1.033 2.463 - 5CAP H77 179 4.522 0.978 2.566 - 5CAP H78 180 4.550 1.063 2.426 - 5CAP H79 181 4.492 0.899 2.403 - 6CAP C90 182 4.416 0.184 2.562 - 6CAP C91 183 4.279 0.130 2.550 - 6CAP C92 184 4.292 -0.015 2.493 - 6CAP C93 185 4.209 0.221 2.453 - 6CAP O10 186 4.224 0.123 2.682 - 6CAP C94 187 4.094 0.087 2.700 - 6CAP O11 188 4.023 0.026 2.622 - 6CAP H80 189 4.404 0.286 2.598 - 6CAP H81 190 4.460 0.191 2.462 - 6CAP H82 191 4.474 0.127 2.635 - 6CAP H83 192 4.378 -0.077 2.520 - 6CAP H84 193 4.299 -0.005 2.384 - 6CAP H85 194 4.205 -0.075 2.521 - 6CAP H86 195 4.106 0.189 2.434 - 6CAP H87 196 4.196 0.319 2.500 - 6CAP H88 197 4.265 0.232 2.360 - 4.36547 4.36547 4.36547 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102000.0 - 197 - 1TET C1 1 3.469 1.103 2.217 - 1TET O1 2 3.371 1.040 2.253 - 1TET C2 3 3.550 1.169 2.317 - 1TET C3 4 3.667 1.243 2.288 - 1TET C4 5 3.732 1.312 2.384 - 1TET C5 6 3.688 1.308 2.520 - 1TET C6 7 3.769 1.374 2.622 - 1TET C7 8 3.828 1.302 2.735 - 1TET C8 9 3.890 1.377 2.835 - 1TET C9 10 3.906 1.516 2.829 - 1TET O2 11 3.984 1.577 2.927 - 1TET C10 12 3.955 1.717 2.944 - 1TET C11 13 3.856 1.583 2.717 - 1TET C12 14 3.783 1.517 2.619 - 1TET C13 15 3.805 1.159 2.758 - 1TET C14 16 3.741 1.109 2.870 - 1TET C15 17 3.720 0.977 2.890 - 1TET C16 18 3.750 0.882 2.788 - 1TET C17 19 3.811 0.925 2.666 - 1TET C18 20 3.843 1.065 2.652 - 1TET C19 21 3.849 0.833 2.545 - 1TET N1 22 3.732 0.813 2.453 - 1TET C20 23 3.893 0.696 2.592 - 1TET C21 24 3.577 1.233 2.552 - 1TET C22 25 3.505 1.169 2.452 - 1TET H1 26 3.702 1.238 2.185 - 1TET H2 27 3.826 1.365 2.369 - 1TET H3 28 3.931 1.328 2.923 - 1TET H4 29 3.847 1.736 2.953 - 1TET H5 30 3.994 1.773 2.859 - 1TET H6 31 4.004 1.750 3.036 - 1TET H7 32 3.873 1.689 2.700 - 1TET H8 33 3.744 1.576 2.537 - 1TET H9 34 3.717 1.180 2.948 - 1TET H10 35 3.675 0.932 2.979 - 1TET H11 36 3.728 0.778 2.806 - 1TET H12 37 3.896 1.107 2.567 - 1TET H13 38 3.922 0.882 2.480 - 1TET H14 39 3.638 0.842 2.481 - 1TET H15 40 3.809 0.636 2.628 - 1TET H16 41 3.958 0.706 2.679 - 1TET H17 42 3.946 0.640 2.513 - 1TET H18 43 3.541 1.221 2.653 - 1TET H19 44 3.412 1.122 2.483 - 2TET C23 45 3.738 0.782 2.318 - 2TET O3 46 3.847 0.769 2.261 - 2TET C24 47 3.609 0.746 2.240 - 2TET C25 48 3.479 0.764 2.301 - 2TET C26 49 3.365 0.735 2.223 - 2TET C27 50 3.377 0.679 2.094 - 2TET C28 51 3.257 0.659 2.015 - 2TET C29 52 3.127 0.614 2.062 - 2TET C30 53 3.019 0.604 1.973 - 2TET C31 54 3.038 0.643 1.833 - 2TET O4 55 2.936 0.655 1.740 - 2TET C32 56 2.801 0.639 1.776 - 2TET C33 57 3.162 0.681 1.787 - 2TET C34 58 3.268 0.689 1.881 - 2TET C35 59 3.106 0.561 2.201 - 2TET C36 60 3.002 0.619 2.277 - 2TET C37 61 2.985 0.582 2.408 - 2TET C38 62 3.071 0.491 2.471 - 2TET C39 63 3.184 0.442 2.402 - 2TET C40 64 3.193 0.472 2.264 - 2TET C41 65 3.296 0.368 2.475 - 2TET N2 66 3.413 0.352 2.390 - 2TET C42 67 3.251 0.228 2.518 - 2TET C43 68 3.501 0.653 2.038 - 2TET C44 69 3.621 0.683 2.116 - 2TET H20 70 3.458 0.800 2.401 - 2TET H21 71 3.266 0.761 2.263 - 2TET H22 72 2.920 0.572 2.003 - 2TET H23 73 2.743 0.637 1.683 - 2TET H24 74 2.761 0.724 1.833 - 2TET H25 75 2.788 0.548 1.837 - 2TET H26 76 3.172 0.714 1.685 - 2TET H27 77 3.363 0.723 1.841 - 2TET H28 78 2.939 0.698 2.236 - 2TET H29 79 2.910 0.629 2.471 - 2TET H30 80 3.050 0.461 2.573 - 2TET H31 81 3.272 0.425 2.205 - 2TET H32 82 3.323 0.422 2.566 - 2TET H33 83 3.409 0.286 2.313 - 2TET H34 84 3.325 0.174 2.578 - 2TET H35 85 3.223 0.168 2.430 - 2TET H36 86 3.164 0.231 2.583 - 2TET H37 87 3.512 0.615 1.937 - 2TET H38 88 3.720 0.662 2.077 - 3TET C45 89 3.523 0.432 2.397 - 3TET O5 90 3.538 0.514 2.486 - 3TET C46 91 3.637 0.403 2.307 - 3TET C47 92 3.772 0.440 2.341 - 3TET C48 93 3.881 0.423 2.256 - 3TET C49 94 3.856 0.361 2.128 - 3TET C50 95 3.960 0.354 2.020 - 3TET C51 96 3.989 0.237 1.951 - 3TET C52 97 4.080 0.234 1.843 - 3TET C53 98 4.142 0.349 1.794 - 3TET O6 99 4.243 0.358 1.697 - 3TET C54 100 4.293 0.232 1.647 - 3TET C55 101 4.112 0.465 1.861 - 3TET C56 102 4.024 0.466 1.975 - 3TET C57 103 3.923 0.108 1.978 - 3TET C58 104 3.866 0.029 1.872 - 3TET C59 105 3.792 -0.085 1.907 - 3TET C60 106 3.790 -0.132 2.040 - 3TET C61 107 3.854 -0.060 2.143 - 3TET C62 108 3.915 0.062 2.110 - 3TET C63 109 3.863 -0.108 2.281 - 3TET N3 110 3.842 0.003 2.375 - 3TET C64 111 3.995 -0.176 2.317 - 3TET C65 112 3.727 0.307 2.102 - 3TET C66 113 3.618 0.330 2.187 - 3TET H39 114 3.793 0.490 2.435 - 3TET H40 115 3.977 0.458 2.292 - 3TET H41 116 4.102 0.136 1.803 - 3TET H42 117 4.213 0.174 1.601 - 3TET H43 118 4.334 0.178 1.733 - 3TET H44 119 4.375 0.234 1.574 - 3TET H45 120 4.162 0.556 1.831 - 3TET H46 121 3.994 0.560 2.021 - 3TET H47 122 3.873 0.063 1.769 - 3TET H48 123 3.744 -0.136 1.824 - 3TET H49 124 3.740 -0.226 2.058 - 3TET H50 125 3.955 0.123 2.190 - 3TET H51 126 3.791 -0.187 2.302 - 3TET H52 127 3.924 0.031 2.428 - 3TET H53 128 4.021 -0.253 2.244 - 3TET H54 129 3.981 -0.225 2.413 - 3TET H55 130 4.077 -0.104 2.322 - 3TET H56 131 3.712 0.256 2.007 - 3TET H57 132 3.519 0.291 2.166 - 4TET C67 133 3.722 0.033 2.436 - 4TET O7 134 3.622 -0.024 2.391 - 4TET C68 135 3.717 0.127 2.551 - 4TET C69 136 3.599 0.126 2.632 - 4TET C70 137 3.580 0.227 2.727 - 4TET C71 138 3.682 0.331 2.739 - 4TET C72 139 3.666 0.443 2.841 - 4TET C73 140 3.762 0.477 2.939 - 4TET C74 141 3.732 0.577 3.029 - 4TET C75 142 3.610 0.644 3.030 - 4TET O8 143 3.593 0.737 3.132 - 4TET C76 144 3.460 0.758 3.176 - 4TET C77 145 3.524 0.613 2.931 - 4TET C78 146 3.547 0.507 2.848 - 4TET C79 147 3.898 0.418 2.941 - 4TET C80 148 4.015 0.499 2.935 - 4TET C81 149 4.140 0.448 2.928 - 4TET C82 150 4.153 0.311 2.944 - 4TET C83 151 4.046 0.224 2.945 - 4TET C84 152 3.916 0.279 2.939 - 4TET C85 153 4.063 0.076 2.936 - 4TET N4 154 4.017 0.031 2.807 - 4TET C86 155 4.001 0.001 3.052 - 4TET C87 156 3.798 0.326 2.666 - 4TET C88 157 3.818 0.222 2.575 - 4TET H58 158 3.523 0.049 2.614 - 4TET H59 159 3.487 0.218 2.782 - 4TET H60 160 3.799 0.617 3.103 - 4TET H61 161 3.448 0.767 3.284 - 4TET H62 162 3.401 0.672 3.141 - 4TET H63 163 3.426 0.854 3.139 - 4TET H64 164 3.430 0.665 2.926 - 4TET H65 165 3.460 0.482 2.788 - 4TET H66 166 3.997 0.606 2.926 - 4TET H67 167 4.223 0.516 2.919 - 4TET H68 168 4.254 0.272 2.946 - 4TET H69 169 3.831 0.212 2.925 - 4TET H70 170 4.171 0.065 2.948 - 4TET H71 171 3.969 0.100 2.751 - 4TET H72 172 3.897 0.034 3.070 - 4TET H73 173 4.069 0.017 3.136 - 4TET H74 174 3.986 -0.105 3.035 - 4TET H75 175 3.870 0.406 2.680 - 4TET H76 176 3.909 0.223 2.515 - 5CAP C89 177 3.421 1.053 1.993 - 5CAP O9 178 3.503 1.129 2.082 - 5CAP H77 179 3.455 1.076 1.891 - 5CAP H78 180 3.317 1.087 1.991 - 5CAP H79 181 3.433 0.946 2.013 - 6CAP C90 182 4.254 -0.280 2.608 - 6CAP C91 183 4.173 -0.298 2.740 - 6CAP C92 184 4.261 -0.375 2.842 - 6CAP C93 185 4.049 -0.386 2.705 - 6CAP O10 186 4.133 -0.172 2.806 - 6CAP C94 187 4.054 -0.083 2.739 - 6CAP O11 188 4.014 -0.084 2.627 - 6CAP H80 189 4.194 -0.247 2.523 - 6CAP H81 190 4.300 -0.372 2.571 - 6CAP H82 191 4.340 -0.213 2.618 - 6CAP H83 192 4.190 -0.433 2.902 - 6CAP H84 193 4.310 -0.303 2.908 - 6CAP H85 194 4.328 -0.452 2.803 - 6CAP H86 195 3.984 -0.345 2.628 - 6CAP H87 196 4.083 -0.482 2.667 - 6CAP H88 197 3.982 -0.395 2.791 - 4.34245 4.34245 4.34245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104000.0 - 197 - 1TET C1 1 3.428 1.097 2.205 - 1TET O1 2 3.309 1.087 2.229 - 1TET C2 3 3.517 1.156 2.303 - 1TET C3 4 3.649 1.209 2.264 - 1TET C4 5 3.737 1.267 2.362 - 1TET C5 6 3.694 1.277 2.494 - 1TET C6 7 3.773 1.353 2.588 - 1TET C7 8 3.817 1.292 2.713 - 1TET C8 9 3.895 1.360 2.806 - 1TET C9 10 3.941 1.488 2.780 - 1TET O2 11 4.024 1.545 2.873 - 1TET C10 12 4.105 1.649 2.826 - 1TET C11 13 3.910 1.546 2.653 - 1TET C12 14 3.828 1.474 2.560 - 1TET C13 15 3.786 1.149 2.747 - 1TET C14 16 3.714 1.120 2.861 - 1TET C15 17 3.692 0.982 2.891 - 1TET C16 18 3.734 0.880 2.796 - 1TET C17 19 3.797 0.916 2.673 - 1TET C18 20 3.825 1.051 2.648 - 1TET C19 21 3.844 0.815 2.575 - 1TET N1 22 3.724 0.779 2.496 - 1TET C20 23 3.898 0.686 2.635 - 1TET C21 24 3.566 1.226 2.535 - 1TET C22 25 3.480 1.172 2.437 - 1TET H1 26 3.692 1.201 2.166 - 1TET H2 27 3.831 1.309 2.329 - 1TET H3 28 3.923 1.314 2.900 - 1TET H4 29 4.187 1.660 2.899 - 1TET H5 30 4.062 1.749 2.825 - 1TET H6 31 4.156 1.608 2.738 - 1TET H7 32 3.936 1.650 2.635 - 1TET H8 33 3.805 1.534 2.472 - 1TET H9 34 3.685 1.197 2.932 - 1TET H10 35 3.661 0.950 2.990 - 1TET H11 36 3.701 0.779 2.816 - 1TET H12 37 3.889 1.082 2.566 - 1TET H13 38 3.917 0.858 2.507 - 1TET H14 39 3.640 0.749 2.546 - 1TET H15 40 3.822 0.632 2.693 - 1TET H16 41 3.973 0.707 2.712 - 1TET H17 42 3.935 0.621 2.556 - 1TET H18 43 3.535 1.241 2.637 - 1TET H19 44 3.387 1.128 2.473 - 2TET C23 45 3.727 0.768 2.357 - 2TET O3 46 3.834 0.788 2.301 - 2TET C24 47 3.603 0.742 2.282 - 2TET C25 48 3.472 0.783 2.329 - 2TET C26 49 3.356 0.756 2.255 - 2TET C27 50 3.367 0.689 2.128 - 2TET C28 51 3.248 0.663 2.039 - 2TET C29 52 3.113 0.627 2.080 - 2TET C30 53 3.014 0.611 1.981 - 2TET C31 54 3.043 0.638 1.846 - 2TET O4 55 2.935 0.607 1.762 - 2TET C32 56 2.931 0.634 1.621 - 2TET C33 57 3.161 0.694 1.810 - 2TET C34 58 3.262 0.693 1.904 - 2TET C35 59 3.079 0.589 2.217 - 2TET C36 60 2.959 0.637 2.282 - 2TET C37 61 2.927 0.593 2.411 - 2TET C38 62 3.015 0.498 2.475 - 2TET C39 63 3.130 0.452 2.411 - 2TET C40 64 3.157 0.493 2.284 - 2TET C41 65 3.231 0.354 2.471 - 2TET N2 66 3.353 0.332 2.391 - 2TET C42 67 3.169 0.223 2.488 - 2TET C43 68 3.492 0.667 2.075 - 2TET C44 69 3.605 0.687 2.151 - 2TET H20 70 3.464 0.836 2.423 - 2TET H21 71 3.261 0.792 2.292 - 2TET H22 72 2.915 0.571 2.002 - 2TET H23 73 2.829 0.655 1.589 - 2TET H24 74 2.959 0.544 1.565 - 2TET H25 75 2.991 0.720 1.590 - 2TET H26 76 3.178 0.729 1.709 - 2TET H27 77 3.356 0.723 1.860 - 2TET H28 78 2.898 0.706 2.224 - 2TET H29 79 2.839 0.629 2.465 - 2TET H30 80 3.000 0.461 2.577 - 2TET H31 81 3.240 0.454 2.228 - 2TET H32 82 3.255 0.391 2.571 - 2TET H33 83 3.356 0.251 2.330 - 2TET H34 84 3.131 0.178 2.395 - 2TET H35 85 3.081 0.225 2.552 - 2TET H36 86 3.238 0.155 2.538 - 2TET H37 87 3.502 0.624 1.977 - 2TET H38 88 3.707 0.660 2.124 - 3TET C45 89 3.467 0.414 2.402 - 3TET O5 90 3.472 0.495 2.490 - 3TET C46 91 3.589 0.396 2.322 - 3TET C47 92 3.713 0.442 2.364 - 3TET C48 93 3.822 0.428 2.277 - 3TET C49 94 3.814 0.363 2.153 - 3TET C50 95 3.925 0.360 2.052 - 3TET C51 96 3.965 0.240 1.984 - 3TET C52 97 4.064 0.247 1.886 - 3TET C53 98 4.131 0.366 1.855 - 3TET O6 99 4.240 0.377 1.770 - 3TET C54 100 4.261 0.270 1.674 - 3TET C55 101 4.093 0.482 1.927 - 3TET C56 102 3.994 0.480 2.025 - 3TET C57 103 3.904 0.108 2.011 - 3TET C58 104 3.858 0.033 1.901 - 3TET C59 105 3.812 -0.095 1.917 - 3TET C60 106 3.795 -0.147 2.044 - 3TET C61 107 3.836 -0.071 2.155 - 3TET C62 108 3.891 0.057 2.136 - 3TET C63 109 3.819 -0.131 2.293 - 3TET N3 110 3.812 -0.023 2.397 - 3TET C64 111 3.943 -0.215 2.327 - 3TET C65 112 3.690 0.319 2.111 - 3TET C66 113 3.581 0.331 2.198 - 3TET H39 114 3.723 0.496 2.457 - 3TET H40 115 3.909 0.488 2.305 - 3TET H41 116 4.094 0.155 1.835 - 3TET H42 117 4.325 0.309 1.595 - 3TET H43 118 4.167 0.238 1.628 - 3TET H44 119 4.308 0.186 1.726 - 3TET H45 120 4.151 0.572 1.910 - 3TET H46 121 3.971 0.579 2.065 - 3TET H47 122 3.855 0.068 1.799 - 3TET H48 123 3.783 -0.155 1.832 - 3TET H49 124 3.765 -0.251 2.051 - 3TET H50 125 3.921 0.112 2.224 - 3TET H51 126 3.730 -0.193 2.300 - 3TET H52 127 3.892 0.005 2.453 - 3TET H53 128 3.965 -0.291 2.253 - 3TET H54 129 3.937 -0.256 2.429 - 3TET H55 130 4.029 -0.149 2.331 - 3TET H56 131 3.674 0.276 2.013 - 3TET H57 132 3.483 0.294 2.168 - 4TET C67 133 3.695 0.025 2.444 - 4TET O7 134 3.589 -0.012 2.393 - 4TET C68 135 3.686 0.127 2.552 - 4TET C69 136 3.565 0.141 2.618 - 4TET C70 137 3.559 0.241 2.723 - 4TET C71 138 3.670 0.316 2.760 - 4TET C72 139 3.659 0.410 2.873 - 4TET C73 140 3.748 0.427 2.988 - 4TET C74 141 3.721 0.534 3.077 - 4TET C75 142 3.618 0.619 3.060 - 4TET O8 143 3.586 0.726 3.141 - 4TET C76 144 3.669 0.764 3.249 - 4TET C77 145 3.537 0.594 2.955 - 4TET C78 146 3.559 0.503 2.858 - 4TET C79 147 3.863 0.347 3.008 - 4TET C80 148 3.982 0.404 3.057 - 4TET C81 149 4.101 0.332 3.074 - 4TET C82 150 4.106 0.203 3.039 - 4TET C83 151 3.992 0.133 2.986 - 4TET C84 152 3.864 0.207 2.980 - 4TET C85 153 4.002 -0.014 2.958 - 4TET N4 154 3.969 -0.037 2.820 - 4TET C86 155 3.913 -0.095 3.045 - 4TET C87 156 3.791 0.298 2.691 - 4TET C88 157 3.799 0.204 2.589 - 4TET H58 158 3.480 0.077 2.601 - 4TET H59 159 3.468 0.234 2.781 - 4TET H60 160 3.789 0.554 3.159 - 4TET H61 161 3.707 0.676 3.301 - 4TET H62 162 3.606 0.820 3.319 - 4TET H63 163 3.758 0.821 3.220 - 4TET H64 164 3.459 0.666 2.931 - 4TET H65 165 3.487 0.501 2.778 - 4TET H66 166 3.979 0.511 3.074 - 4TET H67 167 4.191 0.387 3.099 - 4TET H68 168 4.198 0.150 3.063 - 4TET H69 169 3.773 0.155 2.952 - 4TET H70 170 4.108 -0.039 2.970 - 4TET H71 171 3.892 0.017 2.782 - 4TET H72 172 3.944 -0.092 3.150 - 4TET H73 173 3.919 -0.198 3.008 - 4TET H74 174 3.809 -0.061 3.042 - 4TET H75 175 3.878 0.355 2.722 - 4TET H76 176 3.894 0.186 2.540 - 5CAP C89 177 3.404 1.037 1.973 - 5CAP O9 178 3.492 1.070 2.084 - 5CAP H77 179 3.312 0.984 2.003 - 5CAP H78 180 3.456 0.967 1.908 - 5CAP H79 181 3.371 1.120 1.909 - 6CAP C90 182 4.302 -0.010 2.548 - 6CAP C91 183 4.272 -0.132 2.643 - 6CAP C92 184 4.399 -0.169 2.709 - 6CAP C93 185 4.230 -0.253 2.555 - 6CAP O10 186 4.181 -0.096 2.750 - 6CAP C94 187 4.059 -0.065 2.721 - 6CAP O11 188 4.017 -0.052 2.607 - 6CAP H80 189 4.216 0.032 2.495 - 6CAP H81 190 4.374 -0.046 2.474 - 6CAP H82 191 4.339 0.077 2.604 - 6CAP H83 192 4.481 -0.170 2.637 - 6CAP H84 193 4.400 -0.260 2.771 - 6CAP H85 194 4.414 -0.089 2.783 - 6CAP H86 195 4.316 -0.302 2.511 - 6CAP H87 196 4.176 -0.322 2.620 - 6CAP H88 197 4.155 -0.237 2.477 - 4.36446 4.36446 4.36446 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110000.0 - 197 - 1TET C1 1 3.186 1.357 2.790 - 1TET O1 2 3.124 1.265 2.737 - 1TET C2 3 3.329 1.348 2.793 - 1TET C3 4 3.396 1.238 2.744 - 1TET C4 5 3.538 1.234 2.754 - 1TET C5 6 3.614 1.339 2.803 - 1TET C6 7 3.759 1.323 2.819 - 1TET C7 8 3.846 1.269 2.716 - 1TET C8 9 3.985 1.266 2.750 - 1TET C9 10 4.034 1.302 2.873 - 1TET O2 11 4.163 1.283 2.889 - 1TET C10 12 4.202 1.273 3.027 - 1TET C11 13 3.946 1.363 2.965 - 1TET C12 14 3.814 1.375 2.937 - 1TET C13 15 3.801 1.217 2.586 - 1TET C14 16 3.731 1.303 2.497 - 1TET C15 17 3.709 1.264 2.363 - 1TET C16 18 3.745 1.138 2.322 - 1TET C17 19 3.810 1.050 2.412 - 1TET C18 20 3.842 1.093 2.543 - 1TET C19 21 3.847 0.907 2.368 - 1TET N1 22 3.729 0.842 2.309 - 1TET C20 23 3.886 0.813 2.486 - 1TET C21 24 3.543 1.442 2.858 - 1TET C22 25 3.401 1.452 2.849 - 1TET H1 26 3.336 1.162 2.697 - 1TET H2 27 3.587 1.146 2.714 - 1TET H3 28 4.054 1.222 2.678 - 1TET H4 29 4.195 1.366 3.085 - 1TET H5 30 4.309 1.252 3.032 - 1TET H6 31 4.155 1.190 3.080 - 1TET H7 32 3.977 1.405 3.061 - 1TET H8 33 3.749 1.421 3.010 - 1TET H9 34 3.708 1.404 2.529 - 1TET H10 35 3.661 1.325 2.286 - 1TET H11 36 3.728 1.110 2.218 - 1TET H12 37 3.903 1.036 2.612 - 1TET H13 38 3.926 0.925 2.295 - 1TET H14 39 3.643 0.880 2.350 - 1TET H15 40 3.804 0.807 2.557 - 1TET H16 41 3.979 0.853 2.528 - 1TET H17 42 3.901 0.713 2.445 - 1TET H18 43 3.593 1.528 2.902 - 1TET H19 44 3.355 1.541 2.892 - 2TET C23 45 3.719 0.762 2.198 - 2TET O3 46 3.821 0.714 2.144 - 2TET C24 47 3.589 0.726 2.145 - 2TET C25 48 3.576 0.634 2.037 - 2TET C26 49 3.451 0.605 1.988 - 2TET C27 50 3.335 0.655 2.041 - 2TET C28 51 3.206 0.612 1.986 - 2TET C29 52 3.088 0.598 2.066 - 2TET C30 53 2.967 0.568 2.000 - 2TET C31 54 2.957 0.557 1.864 - 2TET O4 55 2.829 0.543 1.804 - 2TET C32 56 2.821 0.536 1.659 - 2TET C33 57 3.072 0.579 1.788 - 2TET C34 58 3.196 0.609 1.848 - 2TET C35 59 3.087 0.593 2.215 - 2TET C36 60 2.985 0.647 2.298 - 2TET C37 61 2.979 0.625 2.432 - 2TET C38 62 3.077 0.549 2.494 - 2TET C39 63 3.183 0.494 2.418 - 2TET C40 64 3.182 0.512 2.280 - 2TET C41 65 3.287 0.403 2.482 - 2TET N2 66 3.403 0.363 2.401 - 2TET C42 67 3.227 0.273 2.526 - 2TET C43 68 3.348 0.755 2.140 - 2TET C44 69 3.475 0.785 2.191 - 2TET H20 70 3.663 0.588 1.992 - 2TET H21 71 3.445 0.530 1.910 - 2TET H22 72 2.879 0.545 2.059 - 2TET H23 73 2.844 0.632 1.612 - 2TET H24 74 2.717 0.514 1.632 - 2TET H25 75 2.883 0.454 1.621 - 2TET H26 76 3.061 0.579 1.680 - 2TET H27 77 3.278 0.642 1.784 - 2TET H28 78 2.916 0.713 2.248 - 2TET H29 79 2.899 0.668 2.492 - 2TET H30 80 3.073 0.540 2.602 - 2TET H31 81 3.253 0.458 2.218 - 2TET H32 82 3.324 0.460 2.567 - 2TET H33 83 3.397 0.265 2.369 - 2TET H34 84 3.182 0.220 2.443 - 2TET H35 85 3.153 0.302 2.601 - 2TET H36 86 3.302 0.216 2.582 - 2TET H37 87 3.258 0.804 2.178 - 2TET H38 88 3.481 0.864 2.263 - 3TET C45 89 3.514 0.438 2.375 - 3TET O5 90 3.514 0.552 2.431 - 3TET C46 91 3.622 0.394 2.292 - 3TET C47 92 3.754 0.441 2.288 - 3TET C48 93 3.851 0.389 2.203 - 3TET C49 94 3.817 0.289 2.113 - 3TET C50 95 3.916 0.231 2.017 - 3TET C51 96 3.927 0.093 1.980 - 3TET C52 97 4.027 0.066 1.887 - 3TET C53 98 4.109 0.157 1.825 - 3TET O6 99 4.194 0.108 1.733 - 3TET C54 100 4.223 0.199 1.627 - 3TET C55 101 4.105 0.290 1.867 - 3TET C56 102 4.013 0.320 1.969 - 3TET C57 103 3.836 -0.017 2.029 - 3TET C58 104 3.776 -0.103 1.937 - 3TET C59 105 3.687 -0.202 1.978 - 3TET C60 106 3.650 -0.211 2.113 - 3TET C61 107 3.718 -0.133 2.210 - 3TET C62 108 3.810 -0.038 2.163 - 3TET C63 109 3.679 -0.157 2.359 - 3TET N3 110 3.719 -0.043 2.439 - 3TET C64 111 3.731 -0.288 2.412 - 3TET C65 112 3.686 0.245 2.107 - 3TET C66 113 3.587 0.290 2.200 - 3TET H39 114 3.779 0.523 2.354 - 3TET H40 115 3.950 0.434 2.211 - 3TET H41 116 4.031 -0.040 1.864 - 3TET H42 117 4.147 0.277 1.628 - 3TET H43 118 4.227 0.155 1.527 - 3TET H44 119 4.316 0.251 1.649 - 3TET H45 120 4.178 0.359 1.827 - 3TET H46 121 4.009 0.425 1.997 - 3TET H47 122 3.784 -0.093 1.829 - 3TET H48 123 3.626 -0.259 1.908 - 3TET H49 124 3.577 -0.278 2.157 - 3TET H50 125 3.862 0.022 2.237 - 3TET H51 126 3.572 -0.171 2.372 - 3TET H52 127 3.804 -0.049 2.493 - 3TET H53 128 3.712 -0.367 2.338 - 3TET H54 129 3.683 -0.303 2.509 - 3TET H55 130 3.838 -0.292 2.432 - 3TET H56 131 3.663 0.171 2.031 - 3TET H57 132 3.484 0.259 2.189 - 4TET C67 133 3.646 0.073 2.465 - 4TET O7 134 3.534 0.084 2.429 - 4TET C68 135 3.700 0.174 2.549 - 4TET C69 136 3.622 0.255 2.630 - 4TET C70 137 3.692 0.357 2.706 - 4TET C71 138 3.824 0.391 2.683 - 4TET C72 139 3.883 0.508 2.744 - 4TET C73 140 4.010 0.516 2.809 - 4TET C74 141 4.042 0.639 2.867 - 4TET C75 142 3.959 0.758 2.865 - 4TET O8 143 4.004 0.871 2.924 - 4TET C76 144 3.907 0.964 2.973 - 4TET C77 145 3.834 0.743 2.808 - 4TET C78 146 3.796 0.622 2.747 - 4TET C79 147 4.107 0.401 2.813 - 4TET C80 148 4.247 0.415 2.785 - 4TET C81 149 4.337 0.311 2.795 - 4TET C82 150 4.288 0.187 2.826 - 4TET C83 151 4.150 0.162 2.854 - 4TET C84 152 4.061 0.273 2.845 - 4TET C85 153 4.098 0.024 2.876 - 4TET N4 154 4.016 -0.017 2.766 - 4TET C86 155 4.002 0.024 2.999 - 4TET C87 156 3.898 0.314 2.597 - 4TET C88 157 3.841 0.202 2.537 - 4TET H58 158 3.517 0.231 2.641 - 4TET H59 159 3.633 0.421 2.771 - 4TET H60 160 4.140 0.642 2.915 - 4TET H61 161 3.846 1.015 2.896 - 4TET H62 162 3.958 1.044 3.027 - 4TET H63 163 3.834 0.918 3.041 - 4TET H64 164 3.761 0.823 2.820 - 4TET H65 165 3.701 0.624 2.696 - 4TET H66 166 4.294 0.510 2.762 - 4TET H67 167 4.441 0.337 2.779 - 4TET H68 168 4.364 0.109 2.838 - 4TET H69 169 3.957 0.267 2.874 - 4TET H70 170 4.185 -0.040 2.889 - 4TET H71 171 3.962 0.055 2.719 - 4TET H72 172 4.055 0.065 3.084 - 4TET H73 173 3.975 -0.077 3.032 - 4TET H74 174 3.904 0.073 2.986 - 4TET H75 175 4.003 0.334 2.578 - 4TET H76 176 3.905 0.145 2.472 - 5CAP C89 177 2.993 1.485 2.838 - 5CAP O9 178 3.132 1.456 2.867 - 5CAP H77 179 2.945 1.515 2.932 - 5CAP H78 180 2.939 1.400 2.796 - 5CAP H79 181 2.991 1.570 2.771 - 6CAP C90 182 4.085 -0.419 2.603 - 6CAP C91 183 4.194 -0.303 2.608 - 6CAP C92 184 4.234 -0.243 2.472 - 6CAP C93 185 4.315 -0.370 2.667 - 6CAP O10 186 4.156 -0.196 2.697 - 6CAP C94 187 4.050 -0.119 2.674 - 6CAP O11 188 3.961 -0.134 2.588 - 6CAP H80 189 4.070 -0.459 2.703 - 6CAP H81 190 4.098 -0.498 2.528 - 6CAP H82 191 3.992 -0.373 2.567 - 6CAP H83 192 4.277 -0.314 2.400 - 6CAP H84 193 4.302 -0.158 2.484 - 6CAP H85 194 4.141 -0.207 2.428 - 6CAP H86 195 4.340 -0.461 2.611 - 6CAP H87 196 4.400 -0.302 2.680 - 6CAP H88 197 4.275 -0.408 2.761 - 4.34692 4.34692 4.34692 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122000.0 - 197 - 1TET C1 1 3.474 1.175 2.248 - 1TET O1 2 3.357 1.156 2.269 - 1TET C2 3 3.567 1.186 2.363 - 1TET C3 4 3.529 1.139 2.488 - 1TET C4 5 3.620 1.153 2.601 - 1TET C5 6 3.750 1.210 2.585 - 1TET C6 7 3.836 1.230 2.700 - 1TET C7 8 3.966 1.180 2.707 - 1TET C8 9 4.048 1.215 2.819 - 1TET C9 10 4.003 1.294 2.927 - 1TET O2 11 4.092 1.316 3.027 - 1TET C10 12 4.053 1.404 3.137 - 1TET C11 13 3.876 1.349 2.907 - 1TET C12 14 3.794 1.320 2.795 - 1TET C13 15 4.025 1.090 2.612 - 1TET C14 16 4.149 1.118 2.560 - 1TET C15 17 4.215 1.032 2.476 - 1TET C16 18 4.158 0.904 2.455 - 1TET C17 19 4.029 0.869 2.496 - 1TET C18 20 3.961 0.969 2.569 - 1TET C19 21 3.975 0.734 2.460 - 1TET N1 22 3.846 0.744 2.399 - 1TET C20 23 3.967 0.652 2.592 - 1TET C21 24 3.783 1.245 2.453 - 1TET C22 25 3.690 1.241 2.347 - 1TET H1 26 3.426 1.105 2.497 - 1TET H2 27 3.580 1.130 2.700 - 1TET H3 28 4.145 1.169 2.829 - 1TET H4 29 3.955 1.367 3.166 - 1TET H5 30 4.045 1.509 3.108 - 1TET H6 31 4.116 1.391 3.225 - 1TET H7 32 3.841 1.414 2.986 - 1TET H8 33 3.695 1.365 2.790 - 1TET H9 34 4.201 1.210 2.584 - 1TET H10 35 4.310 1.057 2.429 - 1TET H11 36 4.227 0.844 2.397 - 1TET H12 37 3.859 0.950 2.602 - 1TET H13 38 4.046 0.679 2.397 - 1TET H14 39 3.761 0.751 2.455 - 1TET H15 40 3.908 0.562 2.576 - 1TET H16 41 3.923 0.712 2.671 - 1TET H17 42 4.066 0.619 2.626 - 1TET H18 43 3.882 1.284 2.433 - 1TET H19 44 3.724 1.277 2.250 - 2TET C23 45 3.815 0.716 2.266 - 2TET O3 46 3.908 0.700 2.187 - 2TET C24 47 3.679 0.719 2.214 - 2TET C25 48 3.578 0.779 2.294 - 2TET C26 49 3.446 0.773 2.247 - 2TET C27 50 3.404 0.718 2.123 - 2TET C28 51 3.265 0.733 2.077 - 2TET C29 52 3.156 0.720 2.167 - 2TET C30 53 3.026 0.757 2.117 - 2TET C31 54 3.004 0.799 1.985 - 2TET O4 55 2.872 0.817 1.945 - 2TET C32 56 2.844 0.776 1.811 - 2TET C33 57 3.117 0.806 1.901 - 2TET C34 58 3.244 0.773 1.946 - 2TET C35 59 3.166 0.677 2.302 - 2TET C36 60 3.109 0.747 2.413 - 2TET C37 61 3.116 0.693 2.540 - 2TET C38 62 3.171 0.568 2.569 - 2TET C39 63 3.231 0.503 2.462 - 2TET C40 64 3.224 0.553 2.326 - 2TET C41 65 3.299 0.373 2.495 - 2TET N2 66 3.408 0.347 2.400 - 2TET C42 67 3.199 0.259 2.478 - 2TET C43 68 3.511 0.673 2.046 - 2TET C44 69 3.642 0.665 2.092 - 2TET H20 70 3.594 0.828 2.389 - 2TET H21 71 3.371 0.819 2.312 - 2TET H22 72 2.943 0.742 2.184 - 2TET H23 73 2.886 0.677 1.793 - 2TET H24 74 2.891 0.853 1.749 - 2TET H25 75 2.737 0.777 1.792 - 2TET H26 76 3.101 0.837 1.799 - 2TET H27 77 3.324 0.792 1.874 - 2TET H28 78 3.062 0.842 2.392 - 2TET H29 79 3.066 0.740 2.623 - 2TET H30 80 3.172 0.533 2.672 - 2TET H31 81 3.261 0.492 2.245 - 2TET H32 82 3.332 0.371 2.600 - 2TET H33 83 3.385 0.284 2.323 - 2TET H34 84 3.113 0.264 2.545 - 2TET H35 85 3.255 0.168 2.505 - 2TET H36 86 3.162 0.258 2.376 - 2TET H37 87 3.492 0.632 1.948 - 2TET H38 88 3.716 0.616 2.030 - 3TET C45 89 3.534 0.401 2.422 - 3TET O5 90 3.558 0.479 2.512 - 3TET C46 91 3.640 0.367 2.323 - 3TET C47 92 3.772 0.411 2.343 - 3TET C48 93 3.871 0.385 2.252 - 3TET C49 94 3.840 0.305 2.140 - 3TET C50 95 3.935 0.281 2.029 - 3TET C51 96 3.956 0.155 1.963 - 3TET C52 97 4.038 0.149 1.846 - 3TET C53 98 4.105 0.265 1.798 - 3TET O6 99 4.196 0.262 1.700 - 3TET C54 100 4.228 0.139 1.631 - 3TET C55 101 4.082 0.388 1.858 - 3TET C56 102 3.996 0.392 1.972 - 3TET C57 103 3.902 0.028 2.009 - 3TET C58 104 3.839 -0.053 1.915 - 3TET C59 105 3.803 -0.178 1.949 - 3TET C60 106 3.824 -0.220 2.078 - 3TET C61 107 3.888 -0.143 2.177 - 3TET C62 108 3.930 -0.016 2.141 - 3TET C63 109 3.898 -0.195 2.320 - 3TET N3 110 3.830 -0.109 2.410 - 3TET C64 111 4.043 -0.205 2.356 - 3TET C65 112 3.712 0.253 2.125 - 3TET C66 113 3.609 0.284 2.211 - 3TET H39 114 3.794 0.474 2.429 - 3TET H40 115 3.971 0.426 2.259 - 3TET H41 116 4.047 0.053 1.796 - 3TET H42 117 4.143 0.098 1.575 - 3TET H43 118 4.266 0.072 1.708 - 3TET H44 119 4.306 0.162 1.557 - 3TET H45 120 4.128 0.480 1.825 - 3TET H46 121 3.976 0.492 2.010 - 3TET H47 122 3.815 -0.019 1.814 - 3TET H48 123 3.771 -0.250 1.874 - 3TET H49 124 3.793 -0.322 2.099 - 3TET H50 125 3.970 0.058 2.211 - 3TET H51 126 3.850 -0.294 2.319 - 3TET H52 127 3.879 -0.023 2.438 - 3TET H53 128 4.092 -0.264 2.279 - 3TET H54 129 4.047 -0.258 2.452 - 3TET H55 130 4.081 -0.104 2.374 - 3TET H56 131 3.681 0.194 2.040 - 3TET H57 132 3.509 0.248 2.192 - 4TET C67 133 3.701 -0.125 2.460 - 4TET O7 134 3.634 -0.219 2.417 - 4TET C68 135 3.638 -0.033 2.553 - 4TET C69 136 3.529 -0.074 2.634 - 4TET C70 137 3.476 0.009 2.734 - 4TET C71 138 3.528 0.143 2.746 - 4TET C72 139 3.462 0.230 2.847 - 4TET C73 140 3.524 0.310 2.950 - 4TET C74 141 3.445 0.385 3.038 - 4TET C75 142 3.307 0.388 3.027 - 4TET O8 143 3.244 0.470 3.115 - 4TET C76 144 3.136 0.544 3.064 - 4TET C77 145 3.246 0.309 2.929 - 4TET C78 146 3.324 0.230 2.845 - 4TET C79 147 3.669 0.328 2.962 - 4TET C80 148 3.728 0.459 2.977 - 4TET C81 149 3.862 0.482 2.967 - 4TET C82 150 3.943 0.374 2.944 - 4TET C83 151 3.897 0.244 2.939 - 4TET C84 152 3.760 0.220 2.950 - 4TET C85 153 4.004 0.135 2.929 - 4TET N4 154 3.995 0.066 2.805 - 4TET C86 155 3.991 0.037 3.046 - 4TET C87 156 3.633 0.188 2.668 - 4TET C88 157 3.687 0.096 2.573 - 4TET H58 158 3.496 -0.176 2.620 - 4TET H59 159 3.403 -0.027 2.806 - 4TET H60 160 3.488 0.450 3.112 - 4TET H61 161 3.159 0.576 2.962 - 4TET H62 162 3.125 0.628 3.133 - 4TET H63 163 3.045 0.483 3.059 - 4TET H64 164 3.139 0.298 2.914 - 4TET H65 165 3.266 0.176 2.770 - 4TET H66 166 3.660 0.542 2.982 - 4TET H67 167 3.896 0.583 2.984 - 4TET H68 168 4.048 0.402 2.932 - 4TET H69 169 3.732 0.115 2.943 - 4TET H70 170 4.099 0.185 2.949 - 4TET H71 171 3.899 0.048 2.778 - 4TET H72 172 3.905 -0.028 3.042 - 4TET H73 173 3.986 0.097 3.137 - 4TET H74 174 4.085 -0.018 3.039 - 4TET H75 175 3.666 0.291 2.668 - 4TET H76 176 3.760 0.134 2.501 - 5CAP C89 177 3.445 1.140 2.010 - 5CAP O9 178 3.530 1.180 2.124 - 5CAP H77 179 3.498 1.157 1.916 - 5CAP H78 180 3.351 1.195 2.011 - 5CAP H79 181 3.422 1.033 2.024 - 6CAP C90 182 4.365 0.316 2.660 - 6CAP C91 183 4.230 0.254 2.610 - 6CAP C92 184 4.254 0.178 2.474 - 6CAP C93 185 4.128 0.364 2.589 - 6CAP O10 186 4.182 0.171 2.713 - 6CAP C94 187 4.071 0.098 2.697 - 6CAP O11 188 4.033 0.051 2.593 - 6CAP H80 189 4.344 0.384 2.745 - 6CAP H81 190 4.403 0.382 2.581 - 6CAP H82 191 4.436 0.240 2.690 - 6CAP H83 192 4.318 0.237 2.407 - 6CAP H84 193 4.165 0.148 2.419 - 6CAP H85 194 4.314 0.087 2.490 - 6CAP H86 195 4.103 0.404 2.688 - 6CAP H87 196 4.169 0.442 2.525 - 6CAP H88 197 4.033 0.327 2.548 - 4.33798 4.33798 4.33798 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124000.0 - 197 - 1TET C1 1 4.222 1.380 2.295 - 1TET O1 2 4.317 1.450 2.325 - 1TET C2 3 4.103 1.370 2.378 - 1TET C3 4 3.994 1.281 2.355 - 1TET C4 5 3.894 1.266 2.451 - 1TET C5 6 3.882 1.349 2.562 - 1TET C6 7 3.769 1.347 2.653 - 1TET C7 8 3.726 1.220 2.705 - 1TET C8 9 3.616 1.212 2.792 - 1TET C9 10 3.549 1.329 2.814 - 1TET O2 11 3.429 1.312 2.880 - 1TET C10 12 3.321 1.399 2.868 - 1TET C11 13 3.598 1.459 2.775 - 1TET C12 14 3.706 1.467 2.688 - 1TET C13 15 3.803 1.097 2.687 - 1TET C14 16 3.941 1.095 2.709 - 1TET C15 17 4.017 0.983 2.683 - 1TET C16 18 3.949 0.865 2.632 - 1TET C17 19 3.810 0.868 2.612 - 1TET C18 20 3.735 0.984 2.644 - 1TET C19 21 3.754 0.738 2.575 - 1TET N1 22 3.651 0.756 2.482 - 1TET C20 23 3.710 0.657 2.688 - 1TET C21 24 3.984 1.435 2.587 - 1TET C22 25 4.096 1.447 2.500 - 1TET H1 26 3.995 1.213 2.270 - 1TET H2 27 3.824 1.188 2.420 - 1TET H3 28 3.587 1.118 2.838 - 1TET H4 29 3.302 1.396 2.759 - 1TET H5 30 3.339 1.501 2.903 - 1TET H6 31 3.232 1.361 2.919 - 1TET H7 32 3.545 1.548 2.809 - 1TET H8 33 3.745 1.563 2.655 - 1TET H9 34 3.985 1.184 2.754 - 1TET H10 35 4.122 0.981 2.711 - 1TET H11 36 4.007 0.780 2.597 - 1TET H12 37 3.628 0.990 2.628 - 1TET H13 38 3.827 0.671 2.527 - 1TET H14 39 3.581 0.685 2.496 - 1TET H15 40 3.789 0.645 2.763 - 1TET H16 41 3.679 0.558 2.653 - 1TET H17 42 3.623 0.704 2.734 - 1TET H18 43 3.998 1.493 2.678 - 1TET H19 44 4.175 1.520 2.518 - 2TET C23 45 3.665 0.777 2.349 - 2TET O3 46 3.782 0.802 2.316 - 2TET C24 47 3.560 0.763 2.247 - 2TET C25 48 3.586 0.733 2.114 - 2TET C26 49 3.487 0.700 2.019 - 2TET C27 50 3.351 0.712 2.056 - 2TET C28 51 3.245 0.679 1.957 - 2TET C29 52 3.128 0.609 1.992 - 2TET C30 53 3.034 0.573 1.892 - 2TET C31 54 3.054 0.607 1.759 - 2TET O4 55 2.954 0.580 1.663 - 2TET C32 56 2.875 0.463 1.661 - 2TET C33 57 3.160 0.685 1.726 - 2TET C34 58 3.257 0.723 1.823 - 2TET C35 59 3.097 0.544 2.115 - 2TET C36 60 2.979 0.577 2.183 - 2TET C37 61 2.937 0.509 2.301 - 2TET C38 62 3.031 0.441 2.370 - 2TET C39 63 3.161 0.411 2.315 - 2TET C40 64 3.192 0.468 2.190 - 2TET C41 65 3.259 0.331 2.403 - 2TET N2 66 3.394 0.335 2.339 - 2TET C42 67 3.225 0.185 2.412 - 2TET C43 68 3.323 0.740 2.189 - 2TET C44 69 3.424 0.759 2.282 - 2TET H20 70 3.689 0.720 2.082 - 2TET H21 71 3.509 0.663 1.919 - 2TET H22 72 2.945 0.523 1.929 - 2TET H23 73 2.926 0.376 1.702 - 2TET H24 74 2.839 0.427 1.565 - 2TET H25 75 2.786 0.479 1.722 - 2TET H26 76 3.163 0.720 1.623 - 2TET H27 77 3.342 0.784 1.796 - 2TET H28 78 2.906 0.641 2.137 - 2TET H29 79 2.844 0.526 2.355 - 2TET H30 80 3.007 0.398 2.466 - 2TET H31 81 3.290 0.461 2.144 - 2TET H32 82 3.268 0.371 2.504 - 2TET H33 83 3.418 0.283 2.254 - 2TET H34 84 3.277 0.142 2.497 - 2TET H35 85 3.245 0.137 2.316 - 2TET H36 86 3.118 0.173 2.433 - 2TET H37 87 3.218 0.751 2.216 - 2TET H38 88 3.395 0.768 2.386 - 3TET C45 89 3.499 0.414 2.380 - 3TET O5 90 3.494 0.473 2.489 - 3TET C46 91 3.625 0.419 2.296 - 3TET C47 92 3.751 0.436 2.354 - 3TET C48 93 3.864 0.444 2.278 - 3TET C49 94 3.861 0.416 2.143 - 3TET C50 95 3.978 0.418 2.057 - 3TET C51 96 4.027 0.306 1.997 - 3TET C52 97 4.133 0.317 1.907 - 3TET C53 98 4.204 0.430 1.881 - 3TET O6 99 4.319 0.432 1.800 - 3TET C54 100 4.397 0.550 1.781 - 3TET C55 101 4.152 0.544 1.948 - 3TET C56 102 4.040 0.533 2.033 - 3TET C57 103 3.962 0.171 2.004 - 3TET C58 104 3.929 0.098 1.889 - 3TET C59 105 3.883 -0.036 1.893 - 3TET C60 106 3.865 -0.097 2.014 - 3TET C61 107 3.886 -0.029 2.136 - 3TET C62 108 3.935 0.107 2.133 - 3TET C63 109 3.851 -0.103 2.267 - 3TET N3 110 3.824 -0.010 2.376 - 3TET C64 111 3.980 -0.180 2.314 - 3TET C65 112 3.734 0.394 2.085 - 3TET C66 113 3.618 0.398 2.157 - 3TET H39 114 3.758 0.448 2.462 - 3TET H40 115 3.954 0.470 2.332 - 3TET H41 116 4.167 0.227 1.858 - 3TET H42 117 4.468 0.524 1.703 - 3TET H43 118 4.445 0.572 1.878 - 3TET H44 119 4.340 0.640 1.753 - 3TET H45 120 4.196 0.641 1.927 - 3TET H46 121 4.000 0.625 2.074 - 3TET H47 122 3.942 0.142 1.791 - 3TET H48 123 3.869 -0.094 1.802 - 3TET H49 124 3.827 -0.200 2.006 - 3TET H50 125 3.947 0.167 2.223 - 3TET H51 126 3.773 -0.178 2.251 - 3TET H52 127 3.890 0.001 2.453 - 3TET H53 128 4.069 -0.117 2.305 - 3TET H54 129 3.994 -0.264 2.245 - 3TET H55 130 3.965 -0.214 2.417 - 3TET H56 131 3.727 0.364 1.981 - 3TET H57 132 3.522 0.391 2.106 - 4TET C67 133 3.704 0.048 2.396 - 4TET O7 134 3.612 0.023 2.320 - 4TET C68 135 3.673 0.122 2.513 - 4TET C69 136 3.545 0.105 2.573 - 4TET C70 137 3.508 0.181 2.678 - 4TET C71 138 3.592 0.275 2.741 - 4TET C72 139 3.532 0.360 2.854 - 4TET C73 140 3.602 0.380 2.972 - 4TET C74 141 3.554 0.474 3.068 - 4TET C75 142 3.440 0.551 3.044 - 4TET O8 143 3.394 0.639 3.139 - 4TET C76 144 3.268 0.704 3.128 - 4TET C77 145 3.368 0.526 2.925 - 4TET C78 146 3.415 0.433 2.832 - 4TET C79 147 3.727 0.312 2.998 - 4TET C80 148 3.841 0.384 3.035 - 4TET C81 149 3.964 0.322 3.062 - 4TET C82 150 3.967 0.181 3.051 - 4TET C83 151 3.851 0.107 3.017 - 4TET C84 152 3.734 0.172 2.988 - 4TET C85 153 3.879 -0.043 2.984 - 4TET N4 154 3.869 -0.056 2.840 - 4TET C86 155 3.771 -0.134 3.039 - 4TET C87 156 3.723 0.282 2.694 - 4TET C88 157 3.760 0.213 2.578 - 4TET H58 158 3.472 0.039 2.525 - 4TET H59 159 3.408 0.173 2.720 - 4TET H60 160 3.611 0.479 3.161 - 4TET H61 161 3.281 0.785 3.055 - 4TET H62 162 3.233 0.744 3.224 - 4TET H63 163 3.196 0.638 3.083 - 4TET H64 164 3.272 0.572 2.904 - 4TET H65 165 3.359 0.422 2.740 - 4TET H66 166 3.837 0.492 3.045 - 4TET H67 167 4.050 0.375 3.101 - 4TET H68 168 4.055 0.124 3.078 - 4TET H69 169 3.645 0.121 2.951 - 4TET H70 170 3.969 -0.080 3.032 - 4TET H71 171 3.796 0.004 2.801 - 4TET H72 172 3.672 -0.106 3.000 - 4TET H73 173 3.764 -0.119 3.148 - 4TET H74 174 3.797 -0.238 3.019 - 4TET H75 175 3.797 0.344 2.743 - 4TET H76 176 3.863 0.223 2.545 - 5CAP C89 177 4.347 1.251 2.143 - 5CAP O9 178 4.221 1.287 2.196 - 5CAP H77 179 4.417 1.236 2.224 - 5CAP H78 180 4.377 1.324 2.065 - 5CAP H79 181 4.335 1.155 2.091 - 6CAP C90 182 4.165 -0.285 2.722 - 6CAP C91 183 4.207 -0.146 2.770 - 6CAP C92 184 4.267 -0.065 2.658 - 6CAP C93 185 4.302 -0.168 2.886 - 6CAP O10 186 4.103 -0.067 2.829 - 6CAP C94 187 3.984 -0.054 2.765 - 6CAP O11 188 3.965 -0.042 2.642 - 6CAP H80 189 4.254 -0.345 2.699 - 6CAP H81 190 4.113 -0.282 2.626 - 6CAP H82 191 4.106 -0.331 2.803 - 6CAP H83 192 4.274 0.040 2.689 - 6CAP H84 193 4.209 -0.074 2.566 - 6CAP H85 194 4.367 -0.101 2.633 - 6CAP H86 195 4.355 -0.074 2.906 - 6CAP H87 196 4.246 -0.192 2.977 - 6CAP H88 197 4.374 -0.247 2.863 - 4.34989 4.34989 4.34989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126000.0 - 197 - 1TET C1 1 3.486 1.788 2.482 - 1TET O1 2 3.501 1.897 2.539 - 1TET C2 3 3.605 1.702 2.470 - 1TET C3 4 3.607 1.581 2.391 - 1TET C4 5 3.726 1.505 2.389 - 1TET C5 6 3.840 1.533 2.466 - 1TET C6 7 3.970 1.457 2.449 - 1TET C7 8 4.001 1.322 2.473 - 1TET C8 9 4.132 1.276 2.450 - 1TET C9 10 4.239 1.355 2.400 - 1TET O2 11 4.366 1.308 2.367 - 1TET C10 12 4.394 1.166 2.388 - 1TET C11 13 4.208 1.490 2.375 - 1TET C12 14 4.080 1.538 2.410 - 1TET C13 15 3.897 1.222 2.507 - 1TET C14 16 3.789 1.257 2.588 - 1TET C15 17 3.680 1.171 2.611 - 1TET C16 18 3.686 1.047 2.551 - 1TET C17 19 3.794 1.003 2.475 - 1TET C18 20 3.899 1.089 2.461 - 1TET C19 21 3.779 0.869 2.408 - 1TET N1 22 3.656 0.857 2.345 - 1TET C20 23 3.794 0.753 2.511 - 1TET C21 24 3.837 1.654 2.535 - 1TET C22 25 3.719 1.732 2.541 - 1TET H1 26 3.518 1.561 2.331 - 1TET H2 27 3.731 1.421 2.318 - 1TET H3 28 4.156 1.172 2.462 - 1TET H4 29 4.492 1.150 2.343 - 1TET H5 30 4.313 1.104 2.347 - 1TET H6 31 4.409 1.153 2.496 - 1TET H7 32 4.282 1.556 2.333 - 1TET H8 33 4.057 1.644 2.403 - 1TET H9 34 3.781 1.352 2.638 - 1TET H10 35 3.597 1.200 2.675 - 1TET H11 36 3.599 0.985 2.564 - 1TET H12 37 3.983 1.062 2.397 - 1TET H13 38 3.862 0.856 2.338 - 1TET H14 39 3.572 0.876 2.398 - 1TET H15 40 3.803 0.659 2.457 - 1TET H16 41 3.715 0.746 2.586 - 1TET H17 42 3.890 0.763 2.563 - 1TET H18 43 3.922 1.685 2.595 - 1TET H19 44 3.716 1.821 2.604 - 2TET C23 45 3.635 0.818 2.216 - 2TET O3 46 3.731 0.792 2.139 - 2TET C24 47 3.497 0.820 2.150 - 2TET C25 48 3.384 0.850 2.234 - 2TET C26 49 3.260 0.860 2.175 - 2TET C27 50 3.235 0.833 2.039 - 2TET C28 51 3.097 0.835 1.986 - 2TET C29 52 2.983 0.792 2.060 - 2TET C30 53 2.858 0.809 1.999 - 2TET C31 54 2.840 0.862 1.871 - 2TET O4 55 2.714 0.874 1.812 - 2TET C32 56 2.689 0.999 1.744 - 2TET C33 57 2.955 0.896 1.801 - 2TET C34 58 3.080 0.884 1.861 - 2TET C35 59 2.985 0.713 2.186 - 2TET C36 60 2.897 0.757 2.284 - 2TET C37 61 2.875 0.682 2.405 - 2TET C38 62 2.957 0.568 2.430 - 2TET C39 63 3.047 0.526 2.327 - 2TET C40 64 3.055 0.595 2.207 - 2TET C41 65 3.116 0.387 2.348 - 2TET N2 66 3.261 0.389 2.325 - 2TET C42 67 3.045 0.278 2.265 - 2TET C43 68 3.348 0.810 1.958 - 2TET C44 69 3.478 0.798 2.012 - 2TET H20 70 3.389 0.864 2.342 - 2TET H21 71 3.181 0.876 2.248 - 2TET H22 72 2.765 0.783 2.049 - 2TET H23 73 2.585 1.016 1.715 - 2TET H24 74 2.740 0.993 1.648 - 2TET H25 75 2.717 1.089 1.800 - 2TET H26 76 2.946 0.927 1.698 - 2TET H27 77 3.162 0.912 1.796 - 2TET H28 78 2.836 0.845 2.270 - 2TET H29 79 2.804 0.714 2.481 - 2TET H30 80 2.957 0.506 2.518 - 2TET H31 81 3.112 0.550 2.126 - 2TET H32 82 3.105 0.355 2.453 - 2TET H33 83 3.298 0.375 2.231 - 2TET H34 84 3.041 0.297 2.157 - 2TET H35 85 2.944 0.256 2.300 - 2TET H36 86 3.106 0.189 2.281 - 2TET H37 87 3.345 0.790 1.851 - 2TET H38 88 3.558 0.766 1.946 - 3TET C45 89 3.355 0.368 2.425 - 3TET O5 90 3.328 0.358 2.542 - 3TET C46 91 3.499 0.372 2.384 - 3TET C47 92 3.588 0.273 2.424 - 3TET C48 93 3.722 0.260 2.371 - 3TET C49 94 3.763 0.360 2.284 - 3TET C50 95 3.902 0.350 2.232 - 3TET C51 96 3.955 0.230 2.173 - 3TET C52 97 4.086 0.222 2.142 - 3TET C53 98 4.170 0.329 2.162 - 3TET O6 99 4.301 0.308 2.131 - 3TET C54 100 4.386 0.420 2.132 - 3TET C55 101 4.121 0.449 2.213 - 3TET C56 102 3.976 0.465 2.242 - 3TET C57 103 3.884 0.107 2.160 - 3TET C58 104 3.774 0.102 2.073 - 3TET C59 105 3.714 -0.019 2.035 - 3TET C60 106 3.753 -0.137 2.100 - 3TET C61 107 3.850 -0.131 2.207 - 3TET C62 108 3.914 -0.008 2.232 - 3TET C63 109 3.891 -0.251 2.284 - 3TET N3 110 3.887 -0.230 2.429 - 3TET C64 111 4.033 -0.282 2.241 - 3TET C65 112 3.679 0.458 2.240 - 3TET C66 113 3.549 0.463 2.284 - 3TET H39 114 3.556 0.215 2.510 - 3TET H40 115 3.781 0.182 2.416 - 3TET H41 116 4.127 0.127 2.106 - 3TET H42 117 4.375 0.469 2.230 - 3TET H43 118 4.371 0.488 2.049 - 3TET H44 119 4.489 0.382 2.134 - 3TET H45 120 4.181 0.539 2.223 - 3TET H46 121 3.941 0.558 2.285 - 3TET H47 122 3.731 0.192 2.032 - 3TET H48 123 3.623 -0.022 1.976 - 3TET H49 124 3.699 -0.230 2.083 - 3TET H50 125 3.989 0.002 2.310 - 3TET H51 126 3.826 -0.337 2.267 - 3TET H52 127 3.947 -0.160 2.473 - 3TET H53 128 4.044 -0.314 2.137 - 3TET H54 129 4.075 -0.360 2.306 - 3TET H55 130 4.094 -0.192 2.253 - 3TET H56 131 3.706 0.530 2.164 - 3TET H57 132 3.485 0.538 2.237 - 4TET C67 133 3.793 -0.294 2.509 - 4TET O7 134 3.726 -0.389 2.465 - 4TET C68 135 3.766 -0.243 2.644 - 4TET C69 136 3.722 -0.326 2.745 - 4TET C70 137 3.699 -0.281 2.868 - 4TET C71 138 3.700 -0.144 2.898 - 4TET C72 139 3.653 -0.100 3.030 - 4TET C73 140 3.715 0.002 3.103 - 4TET C74 141 3.665 0.038 3.229 - 4TET C75 142 3.546 -0.016 3.285 - 4TET O8 143 3.507 0.027 3.405 - 4TET C76 144 3.394 -0.045 3.467 - 4TET C77 145 3.487 -0.118 3.211 - 4TET C78 146 3.536 -0.155 3.086 - 4TET C79 147 3.846 0.058 3.065 - 4TET C80 148 3.864 0.197 3.069 - 4TET C81 149 3.976 0.257 3.017 - 4TET C82 150 4.078 0.178 2.956 - 4TET C83 151 4.068 0.038 2.959 - 4TET C84 152 3.955 -0.026 3.019 - 4TET C85 153 4.172 -0.045 2.888 - 4TET N4 154 4.114 -0.092 2.763 - 4TET C86 155 4.215 -0.167 2.965 - 4TET C87 156 3.742 -0.055 2.800 - 4TET C88 157 3.779 -0.106 2.677 - 4TET H58 158 3.699 -0.430 2.726 - 4TET H59 159 3.676 -0.356 2.943 - 4TET H60 160 3.727 0.105 3.289 - 4TET H61 161 3.412 -0.152 3.486 - 4TET H62 162 3.305 -0.043 3.404 - 4TET H63 163 3.365 0.005 3.560 - 4TET H64 164 3.396 -0.163 3.247 - 4TET H65 165 3.483 -0.227 3.024 - 4TET H66 166 3.787 0.253 3.121 - 4TET H67 167 3.983 0.365 3.011 - 4TET H68 168 4.161 0.234 2.914 - 4TET H69 169 3.935 -0.133 3.022 - 4TET H70 170 4.258 0.020 2.869 - 4TET H71 171 4.012 -0.097 2.763 - 4TET H72 172 4.317 -0.196 2.934 - 4TET H73 173 4.156 -0.257 2.949 - 4TET H74 174 4.212 -0.140 3.071 - 4TET H75 175 3.742 0.052 2.820 - 4TET H76 176 3.811 -0.030 2.607 - 5CAP C89 177 3.267 1.838 2.416 - 5CAP O9 178 3.369 1.742 2.425 - 5CAP H77 179 3.272 1.906 2.330 - 5CAP H78 180 3.259 1.899 2.506 - 5CAP H79 181 3.172 1.785 2.403 - 6CAP C90 182 4.493 0.063 2.507 - 6CAP C91 183 4.357 -0.010 2.494 - 6CAP C92 184 4.372 -0.151 2.423 - 6CAP C93 185 4.285 0.081 2.400 - 6CAP O10 186 4.302 -0.011 2.629 - 6CAP C94 187 4.174 -0.070 2.639 - 6CAP O11 188 4.107 -0.105 2.551 - 6CAP H80 189 4.547 0.065 2.412 - 6CAP H81 190 4.549 0.010 2.584 - 6CAP H82 191 4.485 0.169 2.532 - 6CAP H83 192 4.467 -0.153 2.367 - 6CAP H84 193 4.298 -0.177 2.346 - 6CAP H85 194 4.376 -0.239 2.488 - 6CAP H86 195 4.268 0.178 2.448 - 6CAP H87 196 4.345 0.102 2.311 - 6CAP H88 197 4.191 0.037 2.364 - 4.36386 4.36386 4.36386 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130000.0 - 197 - 1TET C1 1 3.584 1.078 2.053 - 1TET O1 2 3.464 1.061 2.048 - 1TET C2 3 3.629 1.130 2.181 - 1TET C3 4 3.755 1.199 2.185 - 1TET C4 5 3.802 1.268 2.294 - 1TET C5 6 3.727 1.269 2.412 - 1TET C6 7 3.773 1.340 2.533 - 1TET C7 8 3.779 1.284 2.665 - 1TET C8 9 3.824 1.361 2.770 - 1TET C9 10 3.868 1.492 2.751 - 1TET O2 11 3.910 1.560 2.860 - 1TET C10 12 3.996 1.669 2.841 - 1TET C11 13 3.862 1.546 2.620 - 1TET C12 14 3.822 1.471 2.506 - 1TET C13 15 3.735 1.145 2.685 - 1TET C14 16 3.637 1.106 2.778 - 1TET C15 17 3.617 0.971 2.818 - 1TET C16 18 3.674 0.867 2.745 - 1TET C17 19 3.766 0.899 2.640 - 1TET C18 20 3.794 1.035 2.610 - 1TET C19 21 3.829 0.785 2.552 - 1TET N1 22 3.724 0.750 2.463 - 1TET C20 23 3.871 0.666 2.632 - 1TET C21 24 3.599 1.201 2.408 - 1TET C22 25 3.553 1.132 2.299 - 1TET H1 26 3.814 1.209 2.095 - 1TET H2 27 3.901 1.313 2.285 - 1TET H3 28 3.809 1.322 2.869 - 1TET H4 29 4.067 1.683 2.923 - 1TET H5 30 3.935 1.756 2.817 - 1TET H6 31 4.066 1.654 2.757 - 1TET H7 32 3.901 1.645 2.600 - 1TET H8 33 3.833 1.522 2.411 - 1TET H9 34 3.593 1.178 2.846 - 1TET H10 35 3.552 0.951 2.902 - 1TET H11 36 3.658 0.764 2.774 - 1TET H12 37 3.870 1.056 2.535 - 1TET H13 38 3.916 0.828 2.498 - 1TET H14 39 3.635 0.719 2.503 - 1TET H15 40 3.932 0.606 2.563 - 1TET H16 41 3.785 0.607 2.665 - 1TET H17 42 3.933 0.690 2.718 - 1TET H18 43 3.529 1.216 2.490 - 1TET H19 44 3.450 1.100 2.308 - 2TET C23 45 3.730 0.763 2.324 - 2TET O3 46 3.836 0.783 2.276 - 2TET C24 47 3.608 0.757 2.251 - 2TET C25 48 3.481 0.785 2.314 - 2TET C26 49 3.359 0.762 2.256 - 2TET C27 50 3.357 0.714 2.120 - 2TET C28 51 3.227 0.689 2.048 - 2TET C29 52 3.108 0.627 2.104 - 2TET C30 53 2.989 0.624 2.024 - 2TET C31 54 2.983 0.666 1.894 - 2TET O4 55 2.866 0.655 1.827 - 2TET C32 56 2.860 0.690 1.688 - 2TET C33 57 3.099 0.731 1.843 - 2TET C34 58 3.217 0.744 1.922 - 2TET C35 59 3.095 0.572 2.241 - 2TET C36 60 2.990 0.612 2.320 - 2TET C37 61 2.973 0.546 2.443 - 2TET C38 62 3.063 0.445 2.487 - 2TET C39 63 3.167 0.403 2.403 - 2TET C40 64 3.181 0.467 2.277 - 2TET C41 65 3.274 0.304 2.460 - 2TET N2 66 3.405 0.311 2.389 - 2TET C42 67 3.221 0.163 2.429 - 2TET C43 68 3.476 0.684 2.057 - 2TET C44 69 3.599 0.704 2.120 - 2TET H20 70 3.478 0.831 2.412 - 2TET H21 71 3.264 0.775 2.306 - 2TET H22 72 2.899 0.583 2.068 - 2TET H23 73 2.861 0.798 1.672 - 2TET H24 74 2.767 0.656 1.642 - 2TET H25 75 2.945 0.645 1.638 - 2TET H26 76 3.098 0.770 1.742 - 2TET H27 77 3.305 0.786 1.873 - 2TET H28 78 2.920 0.688 2.292 - 2TET H29 79 2.884 0.582 2.495 - 2TET H30 80 3.050 0.402 2.585 - 2TET H31 81 3.260 0.439 2.208 - 2TET H32 82 3.284 0.324 2.567 - 2TET H33 83 3.426 0.235 2.324 - 2TET H34 84 3.301 0.089 2.429 - 2TET H35 85 3.181 0.167 2.327 - 2TET H36 86 3.138 0.130 2.491 - 2TET H37 87 3.474 0.645 1.957 - 2TET H38 88 3.682 0.677 2.055 - 3TET C45 89 3.507 0.398 2.414 - 3TET O5 90 3.498 0.476 2.511 - 3TET C46 91 3.623 0.400 2.325 - 3TET C47 92 3.752 0.433 2.369 - 3TET C48 93 3.860 0.431 2.282 - 3TET C49 94 3.838 0.398 2.146 - 3TET C50 95 3.953 0.390 2.056 - 3TET C51 96 3.983 0.276 1.981 - 3TET C52 97 4.095 0.280 1.903 - 3TET C53 98 4.181 0.392 1.882 - 3TET O6 99 4.286 0.371 1.797 - 3TET C54 100 4.361 0.485 1.760 - 3TET C55 101 4.153 0.505 1.969 - 3TET C56 102 4.037 0.503 2.047 - 3TET C57 103 3.915 0.147 1.998 - 3TET C58 104 3.872 0.069 1.890 - 3TET C59 105 3.798 -0.051 1.913 - 3TET C60 106 3.787 -0.107 2.039 - 3TET C61 107 3.846 -0.039 2.150 - 3TET C62 108 3.905 0.089 2.125 - 3TET C63 109 3.821 -0.103 2.288 - 3TET N3 110 3.812 -0.002 2.395 - 3TET C64 111 3.938 -0.191 2.332 - 3TET C65 112 3.709 0.362 2.102 - 3TET C66 113 3.604 0.366 2.191 - 3TET H39 114 3.762 0.456 2.475 - 3TET H40 115 3.959 0.464 2.311 - 3TET H41 116 4.132 0.189 1.858 - 3TET H42 117 4.409 0.541 1.840 - 3TET H43 118 4.292 0.557 1.716 - 3TET H44 119 4.434 0.447 1.688 - 3TET H45 120 4.215 0.593 1.959 - 3TET H46 121 4.019 0.585 2.117 - 3TET H47 122 3.880 0.110 1.789 - 3TET H48 123 3.763 -0.109 1.829 - 3TET H49 124 3.733 -0.200 2.049 - 3TET H50 125 3.946 0.138 2.212 - 3TET H51 126 3.725 -0.157 2.293 - 3TET H52 127 3.881 -0.006 2.470 - 3TET H53 128 3.950 -0.258 2.247 - 3TET H54 129 3.917 -0.241 2.427 - 3TET H55 130 4.020 -0.119 2.337 - 3TET H56 131 3.688 0.343 1.997 - 3TET H57 132 3.504 0.350 2.153 - 4TET C67 133 3.693 0.057 2.435 - 4TET O7 134 3.586 0.043 2.371 - 4TET C68 135 3.691 0.143 2.561 - 4TET C69 136 3.576 0.160 2.633 - 4TET C70 137 3.572 0.240 2.749 - 4TET C71 138 3.681 0.311 2.794 - 4TET C72 139 3.670 0.396 2.913 - 4TET C73 140 3.754 0.389 3.025 - 4TET C74 141 3.736 0.484 3.131 - 4TET C75 142 3.634 0.572 3.130 - 4TET O8 143 3.620 0.651 3.238 - 4TET C76 144 3.526 0.758 3.243 - 4TET C77 145 3.553 0.581 3.019 - 4TET C78 146 3.566 0.491 2.916 - 4TET C79 147 3.855 0.289 3.033 - 4TET C80 148 3.977 0.329 3.082 - 4TET C81 149 4.084 0.236 3.087 - 4TET C82 150 4.071 0.107 3.041 - 4TET C83 151 3.943 0.064 2.998 - 4TET C84 152 3.837 0.159 3.002 - 4TET C85 153 3.919 -0.080 2.957 - 4TET N4 154 3.910 -0.082 2.813 - 4TET C86 155 3.798 -0.146 3.015 - 4TET C87 156 3.802 0.297 2.720 - 4TET C88 157 3.807 0.214 2.605 - 4TET H58 158 3.484 0.120 2.593 - 4TET H59 159 3.483 0.243 2.809 - 4TET H60 160 3.803 0.479 3.216 - 4TET H61 161 3.527 0.798 3.345 - 4TET H62 162 3.428 0.717 3.217 - 4TET H63 163 3.556 0.835 3.172 - 4TET H64 164 3.468 0.648 3.021 - 4TET H65 165 3.495 0.499 2.835 - 4TET H66 166 3.998 0.431 3.114 - 4TET H67 167 4.180 0.271 3.126 - 4TET H68 168 4.153 0.036 3.029 - 4TET H69 169 3.739 0.118 2.975 - 4TET H70 170 4.002 -0.144 2.991 - 4TET H71 171 3.863 0.003 2.781 - 4TET H72 172 3.707 -0.115 2.963 - 4TET H73 173 3.795 -0.134 3.124 - 4TET H74 174 3.813 -0.252 2.996 - 4TET H75 175 3.878 0.366 2.758 - 4TET H76 176 3.893 0.201 2.541 - 5CAP C89 177 3.623 0.964 1.847 - 5CAP O9 178 3.676 1.031 1.964 - 5CAP H77 179 3.568 0.873 1.869 - 5CAP H78 180 3.708 0.931 1.787 - 5CAP H79 181 3.557 1.033 1.795 - 6CAP C90 182 4.358 -0.201 2.823 - 6CAP C91 183 4.262 -0.122 2.738 - 6CAP C92 184 4.273 -0.178 2.597 - 6CAP C93 185 4.285 0.035 2.733 - 6CAP O10 186 4.129 -0.154 2.795 - 6CAP C94 187 4.018 -0.103 2.734 - 6CAP O11 188 4.004 -0.053 2.624 - 6CAP H80 189 4.333 -0.307 2.813 - 6CAP H81 190 4.346 -0.179 2.930 - 6CAP H82 191 4.462 -0.194 2.790 - 6CAP H83 192 4.375 -0.183 2.558 - 6CAP H84 193 4.221 -0.120 2.521 - 6CAP H85 194 4.224 -0.275 2.595 - 6CAP H86 195 4.326 0.058 2.831 - 6CAP H87 196 4.357 0.056 2.653 - 6CAP H88 197 4.193 0.088 2.708 - 4.33690 4.33690 4.33690 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134000.0 - 197 - 1TET C1 1 3.392 1.128 2.169 - 1TET O1 2 3.295 1.066 2.219 - 1TET C2 3 3.492 1.182 2.266 - 1TET C3 4 3.583 1.287 2.226 - 1TET C4 5 3.686 1.327 2.319 - 1TET C5 6 3.673 1.294 2.460 - 1TET C6 7 3.773 1.354 2.561 - 1TET C7 8 3.821 1.296 2.682 - 1TET C8 9 3.892 1.367 2.777 - 1TET C9 10 3.929 1.501 2.747 - 1TET O2 11 4.008 1.555 2.844 - 1TET C10 12 4.091 1.672 2.807 - 1TET C11 13 3.889 1.563 2.627 - 1TET C12 14 3.813 1.489 2.536 - 1TET C13 15 3.803 1.154 2.700 - 1TET C14 16 3.750 1.097 2.815 - 1TET C15 17 3.731 0.959 2.834 - 1TET C16 18 3.773 0.873 2.729 - 1TET C17 19 3.823 0.926 2.609 - 1TET C18 20 3.848 1.066 2.604 - 1TET C19 21 3.862 0.827 2.496 - 1TET N1 22 3.744 0.775 2.436 - 1TET C20 23 3.958 0.717 2.546 - 1TET C21 24 3.574 1.204 2.494 - 1TET C22 25 3.485 1.149 2.398 - 1TET H1 26 3.585 1.333 2.128 - 1TET H2 27 3.764 1.392 2.283 - 1TET H3 28 3.922 1.316 2.869 - 1TET H4 29 4.159 1.647 2.725 - 1TET H5 30 4.152 1.702 2.893 - 1TET H6 31 4.028 1.757 2.778 - 1TET H7 32 3.908 1.668 2.610 - 1TET H8 33 3.775 1.543 2.450 - 1TET H9 34 3.712 1.165 2.890 - 1TET H10 35 3.695 0.917 2.928 - 1TET H11 36 3.754 0.767 2.735 - 1TET H12 37 3.898 1.103 2.516 - 1TET H13 38 3.919 0.885 2.423 - 1TET H14 39 3.658 0.774 2.491 - 1TET H15 40 4.032 0.761 2.612 - 1TET H16 41 4.008 0.674 2.458 - 1TET H17 42 3.909 0.633 2.598 - 1TET H18 43 3.570 1.175 2.599 - 1TET H19 44 3.409 1.084 2.440 - 2TET C23 45 3.741 0.741 2.299 - 2TET O3 46 3.844 0.744 2.232 - 2TET C24 47 3.617 0.716 2.230 - 2TET C25 48 3.498 0.778 2.278 - 2TET C26 49 3.376 0.761 2.215 - 2TET C27 50 3.363 0.679 2.100 - 2TET C28 51 3.234 0.650 2.031 - 2TET C29 52 3.111 0.613 2.094 - 2TET C30 53 2.989 0.612 2.008 - 2TET C31 54 2.993 0.640 1.873 - 2TET O4 55 2.887 0.648 1.792 - 2TET C32 56 2.812 0.763 1.829 - 2TET C33 57 3.118 0.673 1.816 - 2TET C34 58 3.235 0.681 1.892 - 2TET C35 59 3.102 0.568 2.235 - 2TET C36 60 2.990 0.605 2.312 - 2TET C37 61 2.973 0.559 2.445 - 2TET C38 62 3.062 0.469 2.497 - 2TET C39 63 3.173 0.423 2.428 - 2TET C40 64 3.191 0.476 2.295 - 2TET C41 65 3.265 0.323 2.488 - 2TET N2 66 3.399 0.309 2.424 - 2TET C42 67 3.194 0.186 2.468 - 2TET C43 68 3.484 0.617 2.056 - 2TET C44 69 3.607 0.635 2.115 - 2TET H20 70 3.513 0.848 2.360 - 2TET H21 71 3.291 0.816 2.253 - 2TET H22 72 2.897 0.588 2.060 - 2TET H23 73 2.886 0.844 1.821 - 2TET H24 74 2.777 0.745 1.931 - 2TET H25 75 2.730 0.780 1.759 - 2TET H26 76 3.127 0.685 1.709 - 2TET H27 77 3.324 0.713 1.838 - 2TET H28 78 2.923 0.681 2.275 - 2TET H29 79 2.885 0.592 2.499 - 2TET H30 80 3.056 0.431 2.598 - 2TET H31 81 3.274 0.439 2.235 - 2TET H32 82 3.285 0.337 2.595 - 2TET H33 83 3.415 0.232 2.360 - 2TET H34 84 3.252 0.111 2.523 - 2TET H35 85 3.200 0.158 2.363 - 2TET H36 86 3.089 0.190 2.501 - 2TET H37 87 3.484 0.560 1.964 - 2TET H38 88 3.699 0.591 2.076 - 3TET C45 89 3.507 0.401 2.439 - 3TET O5 90 3.495 0.502 2.511 - 3TET C46 91 3.628 0.377 2.358 - 3TET C47 92 3.755 0.435 2.395 - 3TET C48 93 3.859 0.431 2.306 - 3TET C49 94 3.843 0.374 2.176 - 3TET C50 95 3.957 0.378 2.083 - 3TET C51 96 3.996 0.263 2.003 - 3TET C52 97 4.101 0.275 1.914 - 3TET C53 98 4.178 0.395 1.898 - 3TET O6 99 4.287 0.411 1.820 - 3TET C54 100 4.325 0.307 1.727 - 3TET C55 101 4.141 0.504 1.984 - 3TET C56 102 4.036 0.494 2.079 - 3TET C57 103 3.922 0.133 2.010 - 3TET C58 104 3.872 0.080 1.890 - 3TET C59 105 3.799 -0.041 1.890 - 3TET C60 106 3.780 -0.108 2.011 - 3TET C61 107 3.830 -0.061 2.132 - 3TET C62 108 3.901 0.064 2.128 - 3TET C63 109 3.800 -0.122 2.265 - 3TET N3 110 3.793 -0.030 2.378 - 3TET C64 111 3.926 -0.209 2.292 - 3TET C65 112 3.719 0.319 2.143 - 3TET C66 113 3.613 0.318 2.231 - 3TET H39 114 3.761 0.486 2.490 - 3TET H40 115 3.956 0.467 2.338 - 3TET H41 116 4.134 0.186 1.863 - 3TET H42 117 4.347 0.211 1.775 - 3TET H43 118 4.418 0.327 1.673 - 3TET H44 119 4.247 0.286 1.652 - 3TET H45 120 4.205 0.592 1.977 - 3TET H46 121 4.005 0.573 2.145 - 3TET H47 122 3.887 0.131 1.795 - 3TET H48 123 3.760 -0.075 1.794 - 3TET H49 124 3.720 -0.197 2.001 - 3TET H50 125 3.941 0.110 2.218 - 3TET H51 126 3.712 -0.188 2.260 - 3TET H52 127 3.872 -0.032 2.443 - 3TET H53 128 4.006 -0.140 2.318 - 3TET H54 129 3.960 -0.260 2.201 - 3TET H55 130 3.904 -0.275 2.376 - 3TET H56 131 3.709 0.269 2.047 - 3TET H57 132 3.518 0.278 2.200 - 4TET C67 133 3.679 0.034 2.429 - 4TET O7 134 3.571 0.014 2.376 - 4TET C68 135 3.690 0.121 2.549 - 4TET C69 136 3.576 0.145 2.635 - 4TET C70 137 3.589 0.239 2.739 - 4TET C71 138 3.708 0.308 2.768 - 4TET C72 139 3.711 0.412 2.871 - 4TET C73 140 3.802 0.414 2.981 - 4TET C74 141 3.804 0.524 3.069 - 4TET C75 142 3.705 0.628 3.062 - 4TET O8 143 3.695 0.744 3.138 - 4TET C76 144 3.742 0.720 3.267 - 4TET C77 145 3.604 0.611 2.964 - 4TET C78 146 3.614 0.512 2.869 - 4TET C79 147 3.909 0.307 3.001 - 4TET C80 148 4.051 0.333 2.998 - 4TET C81 149 4.137 0.225 3.013 - 4TET C82 150 4.093 0.090 3.016 - 4TET C83 151 3.953 0.063 3.003 - 4TET C84 152 3.863 0.173 3.000 - 4TET C85 153 3.909 -0.079 2.984 - 4TET N4 154 3.887 -0.093 2.844 - 4TET C86 155 3.779 -0.116 3.055 - 4TET C87 156 3.815 0.281 2.688 - 4TET C88 157 3.804 0.197 2.579 - 4TET H58 158 3.485 0.088 2.617 - 4TET H59 159 3.511 0.270 2.809 - 4TET H60 160 3.885 0.536 3.139 - 4TET H61 161 3.850 0.705 3.267 - 4TET H62 162 3.700 0.633 3.317 - 4TET H63 163 3.714 0.800 3.335 - 4TET H64 164 3.528 0.687 2.947 - 4TET H65 165 3.545 0.515 2.784 - 4TET H66 166 4.096 0.431 3.002 - 4TET H67 167 4.246 0.226 3.017 - 4TET H68 168 4.164 0.008 3.027 - 4TET H69 169 3.761 0.148 2.972 - 4TET H70 170 3.988 -0.149 3.010 - 4TET H71 171 3.799 -0.059 2.807 - 4TET H72 172 3.688 -0.066 3.022 - 4TET H73 173 3.794 -0.114 3.163 - 4TET H74 174 3.753 -0.218 3.025 - 4TET H75 175 3.902 0.345 2.695 - 4TET H76 176 3.890 0.189 2.512 - 5CAP C89 177 3.281 1.125 1.961 - 5CAP O9 178 3.401 1.164 2.035 - 5CAP H77 179 3.279 1.016 1.951 - 5CAP H78 180 3.293 1.168 1.860 - 5CAP H79 181 3.189 1.163 2.006 - 6CAP C90 182 4.340 -0.171 2.769 - 6CAP C91 183 4.217 -0.139 2.685 - 6CAP C92 184 4.217 -0.239 2.565 - 6CAP C93 185 4.229 0.006 2.634 - 6CAP O10 186 4.105 -0.157 2.781 - 6CAP C94 187 3.980 -0.114 2.748 - 6CAP O11 188 3.939 -0.094 2.632 - 6CAP H80 189 4.429 -0.151 2.708 - 6CAP H81 190 4.335 -0.272 2.810 - 6CAP H82 191 4.341 -0.101 2.853 - 6CAP H83 192 4.299 -0.223 2.496 - 6CAP H84 193 4.120 -0.234 2.517 - 6CAP H85 194 4.216 -0.345 2.595 - 6CAP H86 195 4.141 0.032 2.574 - 6CAP H87 196 4.239 0.074 2.720 - 6CAP H88 197 4.315 0.014 2.568 - 4.35285 4.35285 4.35285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136000.0 - 197 - 1TET C1 1 3.382 1.260 2.737 - 1TET O1 2 3.365 1.297 2.854 - 1TET C2 3 3.474 1.146 2.716 - 1TET C3 4 3.487 1.093 2.590 - 1TET C4 5 3.588 0.995 2.563 - 1TET C5 6 3.679 0.954 2.659 - 1TET C6 7 3.777 0.845 2.636 - 1TET C7 8 3.872 0.850 2.534 - 1TET C8 9 3.969 0.748 2.515 - 1TET C9 10 3.976 0.645 2.609 - 1TET O2 11 4.078 0.558 2.598 - 1TET C10 12 4.143 0.512 2.712 - 1TET C11 13 3.875 0.635 2.710 - 1TET C12 14 3.776 0.730 2.722 - 1TET C13 15 3.887 0.959 2.435 - 1TET C14 16 3.951 1.081 2.465 - 1TET C15 17 3.978 1.166 2.359 - 1TET C16 18 3.943 1.140 2.228 - 1TET C17 19 3.869 1.028 2.195 - 1TET C18 20 3.843 0.935 2.303 - 1TET C19 21 3.812 1.002 2.054 - 1TET N1 22 3.674 0.948 2.050 - 1TET C20 23 3.889 0.886 1.980 - 1TET C21 24 3.656 1.003 2.790 - 1TET C22 25 3.560 1.098 2.817 - 1TET H1 26 3.420 1.122 2.509 - 1TET H2 27 3.601 0.952 2.464 - 1TET H3 28 4.045 0.743 2.439 - 1TET H4 29 4.243 0.477 2.682 - 1TET H5 30 4.088 0.423 2.745 - 1TET H6 31 4.150 0.590 2.788 - 1TET H7 32 3.881 0.550 2.778 - 1TET H8 33 3.702 0.710 2.800 - 1TET H9 34 3.985 1.094 2.567 - 1TET H10 35 4.032 1.259 2.369 - 1TET H11 36 3.966 1.218 2.157 - 1TET H12 37 3.799 0.839 2.280 - 1TET H13 38 3.826 1.093 1.995 - 1TET H14 39 3.658 0.856 2.092 - 1TET H15 40 3.829 0.851 1.895 - 1TET H16 41 3.916 0.805 2.049 - 1TET H17 42 3.982 0.925 1.939 - 1TET H18 43 3.716 0.964 2.872 - 1TET H19 44 3.550 1.124 2.922 - 2TET C23 45 3.562 1.032 2.046 - 2TET O3 46 3.585 1.153 2.026 - 2TET C24 47 3.432 0.975 2.065 - 2TET C25 48 3.385 0.852 2.005 - 2TET C26 49 3.252 0.814 2.037 - 2TET C27 50 3.162 0.887 2.113 - 2TET C28 51 3.035 0.825 2.149 - 2TET C29 52 3.015 0.697 2.210 - 2TET C30 53 2.890 0.660 2.251 - 2TET C31 54 2.776 0.725 2.211 - 2TET O4 55 2.657 0.665 2.231 - 2TET C32 56 2.537 0.720 2.169 - 2TET C33 57 2.796 0.852 2.150 - 2TET C34 58 2.920 0.907 2.131 - 2TET C35 59 3.132 0.611 2.255 - 2TET C36 60 3.131 0.468 2.241 - 2TET C37 61 3.240 0.396 2.292 - 2TET C38 62 3.344 0.462 2.358 - 2TET C39 63 3.353 0.600 2.373 - 2TET C40 64 3.244 0.672 2.325 - 2TET C41 65 3.468 0.661 2.445 - 2TET N2 66 3.590 0.585 2.403 - 2TET C42 67 3.447 0.651 2.595 - 2TET C43 68 3.212 1.006 2.166 - 2TET C44 69 3.345 1.051 2.136 - 2TET H20 70 3.433 0.782 1.938 - 2TET H21 71 3.220 0.717 1.998 - 2TET H22 72 2.884 0.563 2.302 - 2TET H23 73 2.517 0.683 2.068 - 2TET H24 74 2.535 0.828 2.178 - 2TET H25 75 2.451 0.693 2.232 - 2TET H26 76 2.715 0.922 2.130 - 2TET H27 77 2.924 1.011 2.099 - 2TET H28 78 3.046 0.419 2.194 - 2TET H29 79 3.254 0.289 2.286 - 2TET H30 80 3.419 0.394 2.398 - 2TET H31 81 3.247 0.781 2.331 - 2TET H32 82 3.474 0.767 2.417 - 2TET H33 83 3.631 0.512 2.463 - 2TET H34 84 3.495 0.738 2.641 - 2TET H35 85 3.492 0.561 2.639 - 2TET H36 86 3.340 0.664 2.611 - 2TET H37 87 3.149 1.069 2.227 - 2TET H38 88 3.368 1.154 2.160 - 3TET C45 89 3.663 0.601 2.283 - 3TET O5 90 3.613 0.672 2.192 - 3TET C46 91 3.781 0.525 2.248 - 3TET C47 92 3.853 0.459 2.348 - 3TET C48 93 3.968 0.387 2.316 - 3TET C49 94 4.011 0.370 2.182 - 3TET C50 95 4.135 0.300 2.156 - 3TET C51 96 4.134 0.175 2.089 - 3TET C52 97 4.249 0.100 2.069 - 3TET C53 98 4.372 0.157 2.100 - 3TET O6 99 4.493 0.091 2.088 - 3TET C54 100 4.493 -0.054 2.111 - 3TET C55 101 4.376 0.279 2.175 - 3TET C56 102 4.260 0.349 2.198 - 3TET C57 103 4.006 0.115 2.040 - 3TET C58 104 3.978 0.114 1.905 - 3TET C59 105 3.851 0.071 1.855 - 3TET C60 106 3.763 0.022 1.954 - 3TET C61 107 3.792 0.021 2.090 - 3TET C62 108 3.908 0.079 2.132 - 3TET C63 109 3.686 -0.019 2.189 - 3TET N3 110 3.687 0.062 2.313 - 3TET C64 111 3.712 -0.162 2.229 - 3TET C65 112 3.935 0.429 2.079 - 3TET C66 113 3.821 0.507 2.112 - 3TET H39 114 3.832 0.483 2.451 - 3TET H40 115 4.024 0.338 2.395 - 3TET H41 116 4.249 0.005 2.016 - 3TET H42 117 4.445 -0.107 2.030 - 3TET H43 118 4.453 -0.079 2.210 - 3TET H44 119 4.597 -0.089 2.107 - 3TET H45 120 4.473 0.316 2.207 - 3TET H46 121 4.268 0.446 2.245 - 3TET H47 122 4.051 0.167 1.844 - 3TET H48 123 3.822 0.064 1.750 - 3TET H49 124 3.666 -0.011 1.919 - 3TET H50 125 3.915 0.089 2.239 - 3TET H51 126 3.586 -0.012 2.145 - 3TET H52 127 3.775 0.100 2.346 - 3TET H53 128 3.718 -0.217 2.134 - 3TET H54 129 3.630 -0.210 2.284 - 3TET H55 130 3.807 -0.174 2.281 - 3TET H56 131 3.965 0.417 1.976 - 3TET H57 132 3.759 0.555 2.037 - 4TET C67 133 3.575 0.086 2.390 - 4TET O7 134 3.467 0.042 2.353 - 4TET C68 135 3.589 0.163 2.522 - 4TET C69 136 3.481 0.170 2.617 - 4TET C70 137 3.491 0.250 2.736 - 4TET C71 138 3.606 0.315 2.762 - 4TET C72 139 3.615 0.403 2.882 - 4TET C73 140 3.727 0.409 2.965 - 4TET C74 141 3.725 0.507 3.069 - 4TET C75 142 3.634 0.604 3.084 - 4TET O8 143 3.659 0.711 3.167 - 4TET C76 144 3.574 0.828 3.168 - 4TET C77 145 3.524 0.592 3.001 - 4TET C78 146 3.515 0.498 2.903 - 4TET C79 147 3.847 0.321 2.969 - 4TET C80 148 3.967 0.380 3.000 - 4TET C81 149 4.076 0.302 3.005 - 4TET C82 150 4.079 0.163 2.974 - 4TET C83 151 3.962 0.106 2.939 - 4TET C84 152 3.847 0.185 2.927 - 4TET C85 153 3.959 -0.041 2.888 - 4TET N4 154 3.909 -0.048 2.757 - 4TET C86 155 3.876 -0.127 2.984 - 4TET C87 156 3.714 0.305 2.668 - 4TET C88 157 3.709 0.227 2.552 - 4TET H58 158 3.391 0.119 2.586 - 4TET H59 159 3.418 0.260 2.816 - 4TET H60 160 3.815 0.511 3.130 - 4TET H61 161 3.586 0.883 3.074 - 4TET H62 162 3.602 0.891 3.252 - 4TET H63 163 3.469 0.804 3.187 - 4TET H64 164 3.446 0.667 3.014 - 4TET H65 165 3.418 0.496 2.853 - 4TET H66 166 3.972 0.488 3.004 - 4TET H67 167 4.169 0.356 3.023 - 4TET H68 168 4.174 0.111 2.962 - 4TET H69 169 3.758 0.143 2.879 - 4TET H70 170 4.064 -0.076 2.888 - 4TET H71 171 3.817 -0.013 2.733 - 4TET H72 172 3.911 -0.120 3.088 - 4TET H73 173 3.892 -0.230 2.950 - 4TET H74 174 3.772 -0.097 2.988 - 4TET H75 175 3.802 0.360 2.699 - 4TET H76 176 3.797 0.223 2.490 - 5CAP C89 177 3.286 1.457 2.644 - 5CAP O9 178 3.322 1.319 2.629 - 5CAP H77 179 3.180 1.464 2.671 - 5CAP H78 180 3.304 1.511 2.551 - 5CAP H79 181 3.346 1.515 2.714 - 6CAP C90 182 4.226 -0.053 2.440 - 6CAP C91 183 4.223 0.021 2.576 - 6CAP C92 184 4.196 0.168 2.551 - 6CAP C93 185 4.369 0.016 2.642 - 6CAP O10 186 4.131 -0.037 2.670 - 6CAP C94 187 3.991 -0.022 2.648 - 6CAP O11 188 3.934 0.004 2.542 - 6CAP H80 189 4.252 -0.157 2.462 - 6CAP H81 190 4.299 -0.005 2.375 - 6CAP H82 191 4.126 -0.045 2.397 - 6CAP H83 192 4.280 0.224 2.509 - 6CAP H84 193 4.170 0.221 2.643 - 6CAP H85 194 4.111 0.177 2.483 - 6CAP H86 195 4.365 0.061 2.741 - 6CAP H87 196 4.408 -0.085 2.651 - 6CAP H88 197 4.443 0.076 2.588 - 4.34211 4.34211 4.34211 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140000.0 - 197 - 1TET C1 1 3.346 1.161 2.743 - 1TET O1 2 3.309 1.187 2.856 - 1TET C2 3 3.473 1.084 2.729 - 1TET C3 4 3.492 1.015 2.609 - 1TET C4 5 3.612 0.951 2.585 - 1TET C5 6 3.716 0.935 2.678 - 1TET C6 7 3.839 0.871 2.649 - 1TET C7 8 3.902 0.883 2.524 - 1TET C8 9 4.022 0.807 2.505 - 1TET C9 10 4.073 0.726 2.600 - 1TET O2 11 4.190 0.660 2.573 - 1TET C10 12 4.231 0.557 2.659 - 1TET C11 13 4.000 0.702 2.715 - 1TET C12 14 3.883 0.772 2.740 - 1TET C13 15 3.861 0.978 2.424 - 1TET C14 16 3.839 1.111 2.455 - 1TET C15 17 3.804 1.196 2.350 - 1TET C16 18 3.805 1.159 2.218 - 1TET C17 19 3.827 1.028 2.185 - 1TET C18 20 3.858 0.934 2.287 - 1TET C19 21 3.800 0.980 2.047 - 1TET N1 22 3.663 0.925 2.037 - 1TET C20 23 3.895 0.862 1.997 - 1TET C21 24 3.678 0.981 2.810 - 1TET C22 25 3.560 1.054 2.836 - 1TET H1 26 3.415 1.018 2.534 - 1TET H2 27 3.628 0.909 2.486 - 1TET H3 28 4.081 0.815 2.414 - 1TET H4 29 4.156 0.483 2.688 - 1TET H5 30 4.265 0.605 2.751 - 1TET H6 31 4.320 0.502 2.625 - 1TET H7 32 4.037 0.645 2.800 - 1TET H8 33 3.822 0.755 2.827 - 1TET H9 34 3.844 1.146 2.558 - 1TET H10 35 3.770 1.298 2.369 - 1TET H11 36 3.775 1.231 2.143 - 1TET H12 37 3.877 0.829 2.273 - 1TET H13 38 3.811 1.068 1.983 - 1TET H14 39 3.641 0.848 2.101 - 1TET H15 40 4.000 0.888 2.011 - 1TET H16 41 3.878 0.833 1.893 - 1TET H17 42 3.869 0.770 2.051 - 1TET H18 43 3.743 0.965 2.895 - 1TET H19 44 3.541 1.102 2.932 - 2TET C23 45 3.553 0.991 1.987 - 2TET O3 46 3.557 1.106 1.937 - 2TET C24 47 3.429 0.927 2.004 - 2TET C25 48 3.406 0.782 1.993 - 2TET C26 49 3.281 0.722 2.008 - 2TET C27 50 3.168 0.802 2.045 - 2TET C28 51 3.038 0.745 2.077 - 2TET C29 52 3.025 0.633 2.164 - 2TET C30 53 2.896 0.573 2.185 - 2TET C31 54 2.787 0.617 2.114 - 2TET O4 55 2.677 0.549 2.140 - 2TET C32 56 2.556 0.578 2.063 - 2TET C33 57 2.797 0.734 2.035 - 2TET C34 58 2.922 0.794 2.022 - 2TET C35 59 3.134 0.566 2.240 - 2TET C36 60 3.151 0.426 2.235 - 2TET C37 61 3.246 0.365 2.324 - 2TET C38 62 3.329 0.438 2.395 - 2TET C39 63 3.322 0.578 2.394 - 2TET C40 64 3.224 0.642 2.320 - 2TET C41 65 3.418 0.661 2.477 - 2TET N2 66 3.554 0.615 2.447 - 2TET C42 67 3.376 0.663 2.623 - 2TET C43 68 3.189 0.940 2.045 - 2TET C44 69 3.312 0.998 2.025 - 2TET H20 70 3.492 0.718 1.975 - 2TET H21 71 3.269 0.614 2.001 - 2TET H22 72 2.881 0.494 2.259 - 2TET H23 73 2.476 0.505 2.079 - 2TET H24 74 2.578 0.575 1.956 - 2TET H25 75 2.522 0.681 2.076 - 2TET H26 76 2.708 0.778 1.992 - 2TET H27 77 2.923 0.888 1.966 - 2TET H28 78 3.079 0.366 2.180 - 2TET H29 79 3.254 0.256 2.326 - 2TET H30 80 3.398 0.394 2.467 - 2TET H31 81 3.216 0.750 2.318 - 2TET H32 82 3.417 0.767 2.446 - 2TET H33 83 3.581 0.527 2.490 - 2TET H34 84 3.419 0.576 2.673 - 2TET H35 85 3.267 0.660 2.638 - 2TET H36 86 3.417 0.749 2.677 - 2TET H37 87 3.113 1.012 2.072 - 2TET H38 88 3.311 1.107 2.037 - 3TET C45 89 3.628 0.654 2.338 - 3TET O5 90 3.587 0.732 2.254 - 3TET C46 91 3.744 0.579 2.301 - 3TET C47 92 3.846 0.546 2.392 - 3TET C48 93 3.960 0.470 2.359 - 3TET C49 94 3.973 0.425 2.229 - 3TET C50 95 4.098 0.346 2.192 - 3TET C51 96 4.092 0.227 2.116 - 3TET C52 97 4.210 0.163 2.068 - 3TET C53 98 4.335 0.213 2.096 - 3TET O6 99 4.449 0.155 2.055 - 3TET C54 100 4.549 0.130 2.157 - 3TET C55 101 4.341 0.337 2.168 - 3TET C56 102 4.226 0.404 2.218 - 3TET C57 103 3.965 0.159 2.084 - 3TET C58 104 3.937 0.144 1.946 - 3TET C59 105 3.834 0.058 1.912 - 3TET C60 106 3.755 -0.002 2.012 - 3TET C61 107 3.765 0.030 2.147 - 3TET C62 108 3.878 0.109 2.182 - 3TET C63 109 3.668 -0.016 2.252 - 3TET N3 110 3.668 0.084 2.358 - 3TET C64 111 3.700 -0.151 2.314 - 3TET C65 112 3.877 0.460 2.129 - 3TET C66 113 3.758 0.532 2.169 - 3TET H39 114 3.841 0.576 2.496 - 3TET H40 115 4.038 0.448 2.430 - 3TET H41 116 4.202 0.069 2.013 - 3TET H42 117 4.608 0.216 2.189 - 3TET H43 118 4.621 0.055 2.121 - 3TET H44 119 4.503 0.100 2.251 - 3TET H45 120 4.436 0.388 2.182 - 3TET H46 121 4.230 0.499 2.271 - 3TET H47 122 4.000 0.192 1.872 - 3TET H48 123 3.809 0.044 1.807 - 3TET H49 124 3.678 -0.075 1.988 - 3TET H50 125 3.897 0.128 2.287 - 3TET H51 126 3.568 -0.020 2.209 - 3TET H52 127 3.749 0.084 2.421 - 3TET H53 128 3.776 -0.136 2.392 - 3TET H54 129 3.726 -0.228 2.241 - 3TET H55 130 3.607 -0.185 2.358 - 3TET H56 131 3.885 0.422 2.028 - 3TET H57 132 3.674 0.546 2.101 - 4TET C67 133 3.561 0.136 2.423 - 4TET O7 134 3.447 0.103 2.391 - 4TET C68 135 3.590 0.222 2.545 - 4TET C69 136 3.509 0.216 2.664 - 4TET C70 137 3.548 0.288 2.777 - 4TET C71 138 3.658 0.373 2.780 - 4TET C72 139 3.677 0.460 2.903 - 4TET C73 140 3.796 0.464 2.981 - 4TET C74 141 3.814 0.553 3.088 - 4TET C75 142 3.708 0.642 3.125 - 4TET O8 143 3.700 0.727 3.229 - 4TET C76 144 3.805 0.731 3.332 - 4TET C77 145 3.590 0.635 3.050 - 4TET C78 146 3.572 0.552 2.938 - 4TET C79 147 3.903 0.377 2.955 - 4TET C80 148 4.032 0.422 2.964 - 4TET C81 149 4.143 0.337 2.949 - 4TET C82 150 4.127 0.200 2.919 - 4TET C83 151 3.995 0.150 2.911 - 4TET C84 152 3.887 0.235 2.928 - 4TET C85 153 3.972 0.003 2.873 - 4TET N4 154 3.903 0.008 2.743 - 4TET C86 155 3.875 -0.070 2.972 - 4TET C87 156 3.736 0.378 2.668 - 4TET C88 157 3.703 0.308 2.551 - 4TET H58 158 3.416 0.159 2.662 - 4TET H59 159 3.482 0.290 2.863 - 4TET H60 160 3.908 0.565 3.142 - 4TET H61 161 3.849 0.635 3.361 - 4TET H62 162 3.758 0.777 3.419 - 4TET H63 163 3.886 0.798 3.300 - 4TET H64 164 3.512 0.698 3.092 - 4TET H65 165 3.476 0.546 2.890 - 4TET H66 166 4.056 0.527 2.977 - 4TET H67 167 4.249 0.365 2.950 - 4TET H68 168 4.210 0.130 2.913 - 4TET H69 169 3.785 0.198 2.918 - 4TET H70 170 4.068 -0.049 2.876 - 4TET H71 171 3.811 0.048 2.736 - 4TET H72 172 3.773 -0.032 2.963 - 4TET H73 173 3.913 -0.068 3.075 - 4TET H74 174 3.874 -0.175 2.941 - 4TET H75 175 3.824 0.444 2.669 - 4TET H76 176 3.768 0.312 2.465 - 5CAP C89 177 3.174 1.301 2.657 - 5CAP O9 178 3.286 1.209 2.631 - 5CAP H77 179 3.159 1.367 2.571 - 5CAP H78 180 3.202 1.366 2.741 - 5CAP H79 181 3.081 1.247 2.678 - 6CAP C90 182 4.133 -0.073 2.365 - 6CAP C91 183 4.174 -0.004 2.498 - 6CAP C92 184 4.166 0.146 2.471 - 6CAP C93 185 4.316 -0.047 2.528 - 6CAP O10 186 4.098 -0.047 2.613 - 6CAP C94 187 3.968 0.003 2.619 - 6CAP O11 188 3.899 0.047 2.525 - 6CAP H80 189 4.167 -0.177 2.357 - 6CAP H81 190 4.157 -0.005 2.283 - 6CAP H82 191 4.024 -0.080 2.362 - 6CAP H83 192 4.173 0.196 2.568 - 6CAP H84 193 4.081 0.190 2.417 - 6CAP H85 194 4.250 0.176 2.407 - 6CAP H86 195 4.343 -0.000 2.624 - 6CAP H87 196 4.325 -0.154 2.547 - 6CAP H88 197 4.381 -0.005 2.452 - 4.33603 4.33603 4.33603 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144000.0 - 197 - 1TET C1 1 3.340 1.197 2.609 - 1TET O1 2 3.303 1.251 2.718 - 1TET C2 3 3.467 1.114 2.611 - 1TET C3 4 3.498 1.036 2.501 - 1TET C4 5 3.614 0.959 2.495 - 1TET C5 6 3.704 0.960 2.601 - 1TET C6 7 3.824 0.878 2.609 - 1TET C7 8 3.933 0.892 2.520 - 1TET C8 9 4.049 0.805 2.525 - 1TET C9 10 4.051 0.701 2.618 - 1TET O2 11 4.154 0.617 2.600 - 1TET C10 12 4.199 0.551 2.722 - 1TET C11 13 3.941 0.682 2.705 - 1TET C12 14 3.833 0.773 2.701 - 1TET C13 15 3.933 0.989 2.412 - 1TET C14 16 3.967 1.125 2.428 - 1TET C15 17 3.950 1.217 2.323 - 1TET C16 18 3.894 1.176 2.198 - 1TET C17 19 3.855 1.042 2.184 - 1TET C18 20 3.874 0.949 2.291 - 1TET C19 21 3.787 0.998 2.060 - 1TET N1 22 3.646 0.957 2.085 - 1TET C20 23 3.846 0.875 1.991 - 1TET C21 24 3.676 1.041 2.715 - 1TET C22 25 3.552 1.110 2.722 - 1TET H1 26 3.425 1.035 2.421 - 1TET H2 27 3.629 0.901 2.404 - 1TET H3 28 4.136 0.818 2.461 - 1TET H4 29 4.127 0.478 2.762 - 1TET H5 30 4.220 0.625 2.799 - 1TET H6 31 4.294 0.502 2.699 - 1TET H7 32 3.937 0.606 2.782 - 1TET H8 33 3.754 0.763 2.775 - 1TET H9 34 4.003 1.149 2.528 - 1TET H10 35 3.965 1.319 2.356 - 1TET H11 36 3.865 1.252 2.126 - 1TET H12 37 3.828 0.851 2.282 - 1TET H13 38 3.782 1.079 1.989 - 1TET H14 39 3.630 0.857 2.096 - 1TET H15 40 3.954 0.882 1.974 - 1TET H16 41 3.789 0.875 1.897 - 1TET H17 42 3.825 0.785 2.050 - 1TET H18 43 3.742 1.049 2.801 - 1TET H19 44 3.532 1.168 2.811 - 2TET C23 45 3.535 1.040 2.094 - 2TET O3 46 3.554 1.163 2.099 - 2TET C24 47 3.399 0.986 2.101 - 2TET C25 48 3.377 0.857 2.058 - 2TET C26 49 3.247 0.798 2.072 - 2TET C27 50 3.141 0.871 2.129 - 2TET C28 51 3.017 0.808 2.163 - 2TET C29 52 3.003 0.676 2.221 - 2TET C30 53 2.872 0.623 2.241 - 2TET C31 54 2.763 0.700 2.224 - 2TET O4 55 2.630 0.672 2.242 - 2TET C32 56 2.588 0.560 2.320 - 2TET C33 57 2.778 0.830 2.177 - 2TET C34 58 2.903 0.880 2.149 - 2TET C35 59 3.121 0.590 2.262 - 2TET C36 60 3.131 0.451 2.231 - 2TET C37 61 3.241 0.375 2.278 - 2TET C38 62 3.343 0.437 2.351 - 2TET C39 63 3.339 0.576 2.375 - 2TET C40 64 3.221 0.649 2.339 - 2TET C41 65 3.454 0.651 2.434 - 2TET N2 66 3.583 0.593 2.397 - 2TET C42 67 3.433 0.661 2.585 - 2TET C43 68 3.164 1.003 2.163 - 2TET C44 69 3.290 1.062 2.152 - 2TET H20 70 3.459 0.801 2.015 - 2TET H21 71 3.237 0.693 2.048 - 2TET H22 72 2.860 0.527 2.290 - 2TET H23 73 2.479 0.562 2.332 - 2TET H24 74 2.631 0.564 2.421 - 2TET H25 75 2.614 0.463 2.279 - 2TET H26 76 2.690 0.889 2.157 - 2TET H27 77 2.926 0.980 2.115 - 2TET H28 78 3.058 0.398 2.172 - 2TET H29 79 3.247 0.270 2.250 - 2TET H30 80 3.430 0.383 2.386 - 2TET H31 81 3.206 0.751 2.372 - 2TET H32 82 3.449 0.756 2.401 - 2TET H33 83 3.629 0.536 2.466 - 2TET H34 84 3.518 0.703 2.639 - 2TET H35 85 3.423 0.556 2.616 - 2TET H36 86 3.337 0.710 2.604 - 2TET H37 87 3.088 1.068 2.208 - 2TET H38 88 3.320 1.161 2.185 - 3TET C45 89 3.650 0.612 2.280 - 3TET O5 90 3.590 0.670 2.190 - 3TET C46 91 3.775 0.540 2.262 - 3TET C47 92 3.863 0.512 2.366 - 3TET C48 93 3.984 0.438 2.346 - 3TET C49 94 4.027 0.396 2.215 - 3TET C50 95 4.149 0.320 2.186 - 3TET C51 96 4.147 0.199 2.105 - 3TET C52 97 4.269 0.136 2.073 - 3TET C53 98 4.386 0.183 2.133 - 3TET O6 99 4.493 0.103 2.107 - 3TET C54 100 4.610 0.127 2.184 - 3TET C55 101 4.390 0.294 2.217 - 3TET C56 102 4.269 0.370 2.238 - 3TET C57 103 4.020 0.133 2.072 - 3TET C58 104 3.984 0.122 1.935 - 3TET C59 105 3.862 0.071 1.896 - 3TET C60 106 3.773 0.034 1.995 - 3TET C61 107 3.805 0.042 2.132 - 3TET C62 108 3.926 0.092 2.170 - 3TET C63 109 3.703 0.001 2.230 - 3TET N3 110 3.698 0.072 2.347 - 3TET C64 111 3.720 -0.142 2.265 - 3TET C65 112 3.932 0.429 2.111 - 3TET C66 113 3.815 0.497 2.135 - 3TET H39 114 3.832 0.540 2.467 - 3TET H40 115 4.056 0.425 2.425 - 3TET H41 116 4.265 0.044 2.017 - 3TET H42 117 4.658 0.222 2.155 - 3TET H43 118 4.676 0.042 2.164 - 3TET H44 119 4.590 0.133 2.292 - 3TET H45 120 4.479 0.325 2.269 - 3TET H46 121 4.273 0.457 2.302 - 3TET H47 122 4.052 0.155 1.857 - 3TET H48 123 3.842 0.066 1.788 - 3TET H49 124 3.678 -0.005 1.958 - 3TET H50 125 3.958 0.098 2.274 - 3TET H51 126 3.611 0.007 2.171 - 3TET H52 127 3.786 0.104 2.388 - 3TET H53 128 3.815 -0.158 2.317 - 3TET H54 129 3.721 -0.209 2.178 - 3TET H55 130 3.641 -0.175 2.332 - 3TET H56 131 3.952 0.408 2.007 - 3TET H57 132 3.752 0.507 2.046 - 4TET C67 133 3.590 0.113 2.415 - 4TET O7 134 3.480 0.072 2.367 - 4TET C68 135 3.597 0.200 2.541 - 4TET C69 136 3.483 0.212 2.629 - 4TET C70 137 3.494 0.290 2.742 - 4TET C71 138 3.612 0.354 2.773 - 4TET C72 139 3.629 0.443 2.898 - 4TET C73 140 3.740 0.426 2.987 - 4TET C74 141 3.743 0.505 3.102 - 4TET C75 142 3.655 0.609 3.123 - 4TET O8 143 3.683 0.682 3.232 - 4TET C76 144 3.600 0.799 3.255 - 4TET C77 145 3.548 0.620 3.038 - 4TET C78 146 3.534 0.540 2.924 - 4TET C79 147 3.855 0.328 2.966 - 4TET C80 148 3.986 0.366 2.991 - 4TET C81 149 4.099 0.279 2.969 - 4TET C82 150 4.071 0.145 2.922 - 4TET C83 151 3.937 0.111 2.886 - 4TET C84 152 3.837 0.201 2.907 - 4TET C85 153 3.915 -0.034 2.835 - 4TET N4 154 3.876 -0.039 2.696 - 4TET C86 155 3.819 -0.098 2.924 - 4TET C87 156 3.719 0.353 2.680 - 4TET C88 157 3.710 0.275 2.568 - 4TET H58 158 3.392 0.161 2.601 - 4TET H59 159 3.410 0.296 2.810 - 4TET H60 160 3.818 0.491 3.179 - 4TET H61 161 3.598 0.858 3.163 - 4TET H62 162 3.648 0.854 3.336 - 4TET H63 163 3.500 0.765 3.283 - 4TET H64 164 3.471 0.693 3.062 - 4TET H65 165 3.439 0.545 2.871 - 4TET H66 166 4.004 0.465 3.032 - 4TET H67 167 4.196 0.322 2.990 - 4TET H68 168 4.151 0.074 2.905 - 4TET H69 169 3.735 0.169 2.884 - 4TET H70 170 4.006 -0.094 2.836 - 4TET H71 171 3.804 0.028 2.671 - 4TET H72 172 3.718 -0.059 2.906 - 4TET H73 173 3.841 -0.083 3.030 - 4TET H74 174 3.822 -0.207 2.913 - 4TET H75 175 3.803 0.420 2.701 - 4TET H76 176 3.803 0.264 2.513 - 5CAP C89 177 3.155 1.293 2.503 - 5CAP O9 178 3.270 1.208 2.497 - 5CAP H77 179 3.083 1.261 2.580 - 5CAP H78 180 3.109 1.309 2.405 - 5CAP H79 181 3.186 1.395 2.525 - 6CAP C90 182 4.179 -0.098 2.383 - 6CAP C91 183 4.208 -0.029 2.522 - 6CAP C92 184 4.219 0.122 2.515 - 6CAP C93 185 4.330 -0.092 2.566 - 6CAP O10 186 4.103 -0.064 2.618 - 6CAP C94 187 3.978 -0.013 2.606 - 6CAP O11 188 3.934 0.052 2.510 - 6CAP H80 189 4.072 -0.107 2.361 - 6CAP H81 190 4.211 -0.202 2.378 - 6CAP H82 191 4.228 -0.047 2.300 - 6CAP H83 192 4.149 0.171 2.447 - 6CAP H84 193 4.318 0.145 2.475 - 6CAP H85 194 4.205 0.164 2.615 - 6CAP H86 195 4.318 -0.198 2.594 - 6CAP H87 196 4.403 -0.083 2.485 - 6CAP H88 197 4.367 -0.036 2.652 - 4.33687 4.33687 4.33687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146000.0 - 197 - 1TET C1 1 3.528 1.092 1.982 - 1TET O1 2 3.412 1.074 1.956 - 1TET C2 3 3.568 1.148 2.111 - 1TET C3 4 3.477 1.160 2.215 - 1TET C4 5 3.517 1.218 2.334 - 1TET C5 6 3.644 1.275 2.353 - 1TET C6 7 3.674 1.365 2.463 - 1TET C7 8 3.782 1.352 2.553 - 1TET C8 9 3.805 1.454 2.645 - 1TET C9 10 3.719 1.566 2.658 - 1TET O2 11 3.733 1.653 2.762 - 1TET C10 12 3.764 1.598 2.892 - 1TET C11 13 3.607 1.576 2.577 - 1TET C12 14 3.592 1.482 2.473 - 1TET C13 15 3.868 1.231 2.554 - 1TET C14 16 4.011 1.237 2.530 - 1TET C15 17 4.086 1.123 2.534 - 1TET C16 18 4.025 0.999 2.560 - 1TET C17 19 3.885 0.989 2.577 - 1TET C18 20 3.811 1.108 2.575 - 1TET C19 21 3.816 0.860 2.595 - 1TET N1 22 3.702 0.844 2.503 - 1TET C20 23 3.774 0.839 2.740 - 1TET C21 24 3.737 1.267 2.250 - 1TET C22 25 3.697 1.201 2.128 - 1TET H1 26 3.375 1.125 2.200 - 1TET H2 27 3.439 1.235 2.408 - 1TET H3 28 3.894 1.440 2.706 - 1TET H4 29 3.868 1.567 2.908 - 1TET H5 30 3.697 1.512 2.902 - 1TET H6 31 3.741 1.662 2.977 - 1TET H7 32 3.541 1.662 2.592 - 1TET H8 33 3.516 1.503 2.399 - 1TET H9 34 4.062 1.332 2.513 - 1TET H10 35 4.193 1.133 2.521 - 1TET H11 36 4.080 0.906 2.567 - 1TET H12 37 3.705 1.100 2.595 - 1TET H13 38 3.884 0.779 2.569 - 1TET H14 39 3.614 0.893 2.526 - 1TET H15 40 3.700 0.758 2.742 - 1TET H16 41 3.736 0.925 2.794 - 1TET H17 42 3.862 0.804 2.795 - 1TET H18 43 3.838 1.308 2.262 - 1TET H19 44 3.772 1.208 2.050 - 2TET C23 45 3.706 0.799 2.372 - 2TET O3 46 3.819 0.772 2.327 - 2TET C24 47 3.587 0.771 2.294 - 2TET C25 48 3.457 0.807 2.339 - 2TET C26 49 3.347 0.771 2.260 - 2TET C27 50 3.362 0.714 2.131 - 2TET C28 51 3.238 0.700 2.045 - 2TET C29 52 3.111 0.649 2.085 - 2TET C30 53 3.004 0.651 1.991 - 2TET C31 54 3.024 0.681 1.856 - 2TET O4 55 2.920 0.672 1.770 - 2TET C32 56 2.928 0.749 1.649 - 2TET C33 57 3.154 0.720 1.813 - 2TET C34 58 3.257 0.731 1.909 - 2TET C35 59 3.089 0.595 2.217 - 2TET C36 60 2.982 0.645 2.294 - 2TET C37 61 2.970 0.598 2.427 - 2TET C38 62 3.041 0.488 2.472 - 2TET C39 63 3.149 0.436 2.396 - 2TET C40 64 3.164 0.491 2.270 - 2TET C41 65 3.225 0.321 2.454 - 2TET N2 66 3.358 0.319 2.397 - 2TET C42 67 3.156 0.192 2.418 - 2TET C43 68 3.489 0.674 2.092 - 2TET C44 69 3.598 0.703 2.175 - 2TET H20 70 3.440 0.862 2.430 - 2TET H21 71 3.245 0.783 2.298 - 2TET H22 72 2.909 0.622 2.033 - 2TET H23 73 2.831 0.781 1.610 - 2TET H24 74 2.982 0.690 1.574 - 2TET H25 75 2.982 0.843 1.664 - 2TET H26 76 3.173 0.754 1.711 - 2TET H27 77 3.358 0.758 1.879 - 2TET H28 78 2.920 0.725 2.254 - 2TET H29 79 2.887 0.627 2.488 - 2TET H30 80 3.026 0.452 2.573 - 2TET H31 81 3.251 0.469 2.207 - 2TET H32 82 3.233 0.316 2.564 - 2TET H33 83 3.369 0.266 2.311 - 2TET H34 84 3.210 0.101 2.446 - 2TET H35 85 3.147 0.189 2.310 - 2TET H36 86 3.057 0.197 2.465 - 2TET H37 87 3.497 0.631 1.993 - 2TET H38 88 3.694 0.658 2.148 - 3TET C45 89 3.459 0.397 2.438 - 3TET O5 90 3.445 0.460 2.546 - 3TET C46 91 3.586 0.390 2.362 - 3TET C47 92 3.703 0.446 2.422 - 3TET C48 93 3.820 0.453 2.349 - 3TET C49 94 3.832 0.397 2.221 - 3TET C50 95 3.960 0.407 2.143 - 3TET C51 96 4.020 0.301 2.068 - 3TET C52 97 4.140 0.321 1.999 - 3TET C53 98 4.204 0.445 2.001 - 3TET O6 99 4.315 0.454 1.927 - 3TET C54 100 4.383 0.580 1.906 - 3TET C55 101 4.142 0.551 2.074 - 3TET C56 102 4.028 0.528 2.155 - 3TET C57 103 3.956 0.170 2.052 - 3TET C58 104 3.937 0.109 1.926 - 3TET C59 105 3.881 -0.017 1.916 - 3TET C60 106 3.836 -0.086 2.032 - 3TET C61 107 3.854 -0.022 2.159 - 3TET C62 108 3.916 0.099 2.167 - 3TET C63 109 3.812 -0.102 2.279 - 3TET N3 110 3.812 -0.013 2.396 - 3TET C64 111 3.900 -0.216 2.302 - 3TET C65 112 3.715 0.333 2.155 - 3TET C66 113 3.595 0.337 2.226 - 3TET H39 114 3.699 0.493 2.519 - 3TET H40 115 3.903 0.504 2.396 - 3TET H41 116 4.188 0.246 1.937 - 3TET H42 117 4.428 0.615 2.000 - 3TET H43 118 4.312 0.652 1.864 - 3TET H44 119 4.465 0.574 1.835 - 3TET H45 120 4.193 0.647 2.076 - 3TET H46 121 3.988 0.607 2.217 - 3TET H47 122 3.983 0.164 1.844 - 3TET H48 123 3.876 -0.056 1.816 - 3TET H49 124 3.801 -0.188 2.031 - 3TET H50 125 3.937 0.145 2.263 - 3TET H51 126 3.710 -0.139 2.262 - 3TET H52 127 3.899 -0.003 2.450 - 3TET H53 128 4.002 -0.181 2.326 - 3TET H54 129 3.907 -0.284 2.217 - 3TET H55 130 3.872 -0.271 2.392 - 3TET H56 131 3.718 0.298 2.053 - 3TET H57 132 3.513 0.297 2.168 - 4TET C67 133 3.698 0.042 2.452 - 4TET O7 134 3.593 0.014 2.394 - 4TET C68 135 3.690 0.126 2.576 - 4TET C69 136 3.570 0.143 2.649 - 4TET C70 137 3.565 0.209 2.775 - 4TET C71 138 3.686 0.263 2.823 - 4TET C72 139 3.679 0.334 2.953 - 4TET C73 140 3.762 0.303 3.062 - 4TET C74 141 3.760 0.393 3.173 - 4TET C75 142 3.673 0.500 3.180 - 4TET O8 143 3.666 0.590 3.288 - 4TET C76 144 3.761 0.584 3.394 - 4TET C77 145 3.591 0.526 3.074 - 4TET C78 146 3.592 0.447 2.965 - 4TET C79 147 3.861 0.194 3.053 - 4TET C80 148 3.990 0.223 3.093 - 4TET C81 149 4.084 0.119 3.083 - 4TET C82 150 4.054 -0.005 3.031 - 4TET C83 151 3.920 -0.034 2.990 - 4TET C84 152 3.825 0.064 3.003 - 4TET C85 153 3.885 -0.168 2.931 - 4TET N4 154 3.889 -0.151 2.785 - 4TET C86 155 3.749 -0.219 2.972 - 4TET C87 156 3.807 0.253 2.746 - 4TET C88 157 3.807 0.177 2.626 - 4TET H58 158 3.477 0.110 2.603 - 4TET H59 159 3.468 0.220 2.821 - 4TET H60 160 3.818 0.360 3.258 - 4TET H61 161 3.864 0.598 3.359 - 4TET H62 162 3.747 0.484 3.436 - 4TET H63 163 3.749 0.666 3.466 - 4TET H64 164 3.525 0.612 3.088 - 4TET H65 165 3.530 0.476 2.880 - 4TET H66 166 4.017 0.318 3.135 - 4TET H67 167 4.187 0.137 3.115 - 4TET H68 168 4.139 -0.073 3.026 - 4TET H69 169 3.720 0.050 2.978 - 4TET H70 170 3.965 -0.239 2.951 - 4TET H71 171 3.825 -0.083 2.745 - 4TET H72 172 3.735 -0.325 2.948 - 4TET H73 173 3.664 -0.159 2.938 - 4TET H74 174 3.754 -0.205 3.081 - 4TET H75 175 3.896 0.299 2.787 - 4TET H76 176 3.903 0.153 2.579 - 5CAP C89 177 3.610 0.994 1.781 - 5CAP O9 178 3.630 1.068 1.906 - 5CAP H77 179 3.683 0.911 1.775 - 5CAP H78 180 3.620 1.055 1.692 - 5CAP H79 181 3.512 0.947 1.771 - 6CAP C90 182 4.263 -0.290 2.587 - 6CAP C91 183 4.245 -0.181 2.697 - 6CAP C92 184 4.270 -0.042 2.648 - 6CAP C93 185 4.345 -0.212 2.809 - 6CAP O10 186 4.120 -0.198 2.765 - 6CAP C94 187 4.003 -0.152 2.711 - 6CAP O11 188 3.991 -0.101 2.602 - 6CAP H80 189 4.368 -0.290 2.555 - 6CAP H81 190 4.200 -0.261 2.504 - 6CAP H82 191 4.233 -0.388 2.627 - 6CAP H83 192 4.226 -0.022 2.550 - 6CAP H84 193 4.377 -0.019 2.643 - 6CAP H85 194 4.224 0.033 2.711 - 6CAP H86 195 4.320 -0.310 2.851 - 6CAP H87 196 4.449 -0.224 2.776 - 6CAP H88 197 4.352 -0.147 2.898 - 4.33862 4.33862 4.33862 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148000.0 - 197 - 1TET C1 1 3.228 1.087 2.268 - 1TET O1 2 3.131 1.038 2.326 - 1TET C2 3 3.326 1.162 2.352 - 1TET C3 4 3.334 1.133 2.489 - 1TET C4 5 3.433 1.195 2.569 - 1TET C5 6 3.528 1.287 2.512 - 1TET C6 7 3.627 1.360 2.585 - 1TET C7 8 3.768 1.358 2.546 - 1TET C8 9 3.860 1.436 2.613 - 1TET C9 10 3.820 1.502 2.737 - 1TET O2 11 3.911 1.569 2.820 - 1TET C10 12 4.045 1.581 2.774 - 1TET C11 13 3.690 1.490 2.777 - 1TET C12 14 3.588 1.426 2.702 - 1TET C13 15 3.821 1.284 2.430 - 1TET C14 16 3.860 1.356 2.319 - 1TET C15 17 3.914 1.286 2.212 - 1TET C16 18 3.929 1.150 2.210 - 1TET C17 19 3.882 1.079 2.320 - 1TET C18 20 3.822 1.142 2.432 - 1TET C19 21 3.898 0.927 2.316 - 1TET N1 22 3.769 0.876 2.279 - 1TET C20 23 3.954 0.868 2.448 - 1TET C21 24 3.510 1.317 2.378 - 1TET C22 25 3.415 1.254 2.296 - 1TET H1 26 3.264 1.071 2.544 - 1TET H2 27 3.436 1.169 2.674 - 1TET H3 28 3.962 1.439 2.576 - 1TET H4 29 4.039 1.650 2.687 - 1TET H5 30 4.084 1.487 2.737 - 1TET H6 31 4.103 1.629 2.853 - 1TET H7 32 3.663 1.532 2.875 - 1TET H8 33 3.482 1.425 2.723 - 1TET H9 34 3.863 1.464 2.324 - 1TET H10 35 3.945 1.350 2.130 - 1TET H11 36 3.972 1.098 2.125 - 1TET H12 37 3.786 1.089 2.519 - 1TET H13 38 3.974 0.911 2.239 - 1TET H14 39 3.683 0.923 2.311 - 1TET H15 40 3.981 0.763 2.437 - 1TET H16 41 3.882 0.868 2.530 - 1TET H17 42 4.045 0.922 2.475 - 1TET H18 43 3.577 1.394 2.337 - 1TET H19 44 3.408 1.274 2.190 - 2TET C23 45 3.736 0.790 2.175 - 2TET O3 46 3.826 0.733 2.120 - 2TET C24 47 3.593 0.756 2.142 - 2TET C25 48 3.486 0.806 2.225 - 2TET C26 49 3.356 0.764 2.206 - 2TET C27 50 3.322 0.689 2.094 - 2TET C28 51 3.183 0.676 2.056 - 2TET C29 52 3.071 0.635 2.142 - 2TET C30 53 2.937 0.628 2.086 - 2TET C31 54 2.912 0.669 1.954 - 2TET O4 55 2.790 0.669 1.889 - 2TET C32 56 2.674 0.631 1.962 - 2TET C33 57 3.018 0.718 1.872 - 2TET C34 58 3.147 0.723 1.927 - 2TET C35 59 3.088 0.599 2.280 - 2TET C36 60 3.007 0.655 2.382 - 2TET C37 61 3.022 0.621 2.515 - 2TET C38 62 3.123 0.530 2.547 - 2TET C39 63 3.202 0.471 2.448 - 2TET C40 64 3.186 0.509 2.310 - 2TET C41 65 3.305 0.366 2.496 - 2TET N2 66 3.428 0.373 2.411 - 2TET C42 67 3.243 0.228 2.475 - 2TET C43 68 3.428 0.645 2.010 - 2TET C44 69 3.562 0.676 2.032 - 2TET H20 70 3.499 0.880 2.304 - 2TET H21 71 3.276 0.797 2.271 - 2TET H22 72 2.855 0.603 2.151 - 2TET H23 73 2.647 0.716 2.026 - 2TET H24 74 2.682 0.538 2.018 - 2TET H25 75 2.592 0.612 1.892 - 2TET H26 76 2.995 0.750 1.770 - 2TET H27 77 3.225 0.760 1.863 - 2TET H28 78 2.931 0.727 2.352 - 2TET H29 79 2.954 0.669 2.585 - 2TET H30 80 3.139 0.494 2.648 - 2TET H31 81 3.256 0.474 2.234 - 2TET H32 82 3.333 0.382 2.600 - 2TET H33 83 3.452 0.285 2.367 - 2TET H34 84 3.241 0.198 2.369 - 2TET H35 85 3.139 0.222 2.508 - 2TET H36 86 3.306 0.155 2.527 - 2TET H37 87 3.409 0.598 1.915 - 2TET H38 88 3.639 0.650 1.960 - 3TET C45 89 3.529 0.464 2.424 - 3TET O5 90 3.521 0.556 2.508 - 3TET C46 91 3.654 0.447 2.353 - 3TET C47 92 3.780 0.491 2.401 - 3TET C48 93 3.895 0.474 2.332 - 3TET C49 94 3.895 0.412 2.207 - 3TET C50 95 4.024 0.388 2.140 - 3TET C51 96 4.050 0.265 2.072 - 3TET C52 97 4.171 0.256 2.000 - 3TET C53 98 4.262 0.361 1.992 - 3TET O6 99 4.380 0.340 1.924 - 3TET C54 100 4.487 0.415 1.979 - 3TET C55 101 4.240 0.478 2.055 - 3TET C56 102 4.122 0.488 2.131 - 3TET C57 103 3.956 0.147 2.059 - 3TET C58 104 3.924 0.098 1.928 - 3TET C59 105 3.841 -0.012 1.915 - 3TET C60 106 3.781 -0.063 2.024 - 3TET C61 107 3.809 -0.010 2.155 - 3TET C62 108 3.901 0.098 2.176 - 3TET C63 109 3.732 -0.067 2.278 - 3TET N3 110 3.759 -0.003 2.405 - 3TET C64 111 3.791 -0.212 2.302 - 3TET C65 112 3.770 0.372 2.157 - 3TET C66 113 3.651 0.383 2.230 - 3TET H39 114 3.785 0.538 2.498 - 3TET H40 115 3.985 0.517 2.377 - 3TET H41 116 4.200 0.165 1.950 - 3TET H42 117 4.580 0.390 1.927 - 3TET H43 118 4.503 0.404 2.086 - 3TET H44 119 4.486 0.523 1.963 - 3TET H45 120 4.302 0.567 2.049 - 3TET H46 121 4.096 0.575 2.190 - 3TET H47 122 3.980 0.127 1.839 - 3TET H48 123 3.826 -0.057 1.817 - 3TET H49 124 3.718 -0.149 2.007 - 3TET H50 125 3.917 0.139 2.276 - 3TET H51 126 3.625 -0.063 2.254 - 3TET H52 127 3.829 -0.039 2.468 - 3TET H53 128 3.768 -0.280 2.220 - 3TET H54 129 3.743 -0.250 2.394 - 3TET H55 130 3.899 -0.209 2.317 - 3TET H56 131 3.769 0.326 2.060 - 3TET H57 132 3.556 0.347 2.191 - 4TET C67 133 3.669 0.084 2.468 - 4TET O7 134 3.562 0.118 2.418 - 4TET C68 135 3.725 0.155 2.588 - 4TET C69 136 3.638 0.224 2.674 - 4TET C70 137 3.684 0.306 2.785 - 4TET C71 138 3.827 0.309 2.806 - 4TET C72 139 3.877 0.382 2.927 - 4TET C73 140 3.957 0.319 3.028 - 4TET C74 141 4.007 0.397 3.131 - 4TET C75 142 3.983 0.538 3.139 - 4TET O8 143 4.035 0.595 3.254 - 4TET C76 144 4.060 0.738 3.238 - 4TET C77 145 3.891 0.596 3.047 - 4TET C78 146 3.841 0.516 2.936 - 4TET C79 147 3.995 0.176 3.024 - 4TET C80 148 4.126 0.141 3.046 - 4TET C81 149 4.172 0.009 3.057 - 4TET C82 150 4.076 -0.089 3.041 - 4TET C83 151 3.945 -0.065 3.007 - 4TET C84 152 3.905 0.071 2.991 - 4TET C85 153 3.850 -0.176 2.970 - 4TET N4 154 3.822 -0.169 2.830 - 4TET C86 155 3.717 -0.181 3.054 - 4TET C87 156 3.917 0.239 2.720 - 4TET C88 157 3.869 0.162 2.609 - 4TET H58 158 3.532 0.219 2.650 - 4TET H59 159 3.610 0.367 2.837 - 4TET H60 160 4.065 0.350 3.209 - 4TET H61 161 3.966 0.788 3.214 - 4TET H62 162 4.132 0.748 3.156 - 4TET H63 163 4.099 0.788 3.327 - 4TET H64 164 3.866 0.701 3.049 - 4TET H65 165 3.773 0.565 2.867 - 4TET H66 166 4.200 0.219 3.065 - 4TET H67 167 4.276 -0.014 3.075 - 4TET H68 168 4.109 -0.193 3.043 - 4TET H69 169 3.808 0.099 2.951 - 4TET H70 170 3.893 -0.273 2.995 - 4TET H71 171 3.735 -0.127 2.797 - 4TET H72 172 3.652 -0.261 3.019 - 4TET H73 173 3.662 -0.086 3.050 - 4TET H74 174 3.743 -0.194 3.160 - 4TET H75 175 4.022 0.237 2.748 - 4TET H76 176 3.940 0.104 2.551 - 5CAP C89 177 3.144 1.039 2.057 - 5CAP O9 178 3.252 1.078 2.137 - 5CAP H77 179 3.060 1.109 2.065 - 5CAP H78 180 3.098 0.945 2.088 - 5CAP H79 181 3.169 1.031 1.951 - 6CAP C90 182 4.089 -0.366 2.532 - 6CAP C91 183 4.128 -0.262 2.645 - 6CAP C92 184 4.163 -0.130 2.577 - 6CAP C93 185 4.255 -0.320 2.712 - 6CAP O10 186 4.028 -0.260 2.750 - 6CAP C94 187 3.914 -0.190 2.729 - 6CAP O11 188 3.869 -0.164 2.616 - 6CAP H80 189 4.168 -0.386 2.459 - 6CAP H81 190 3.999 -0.334 2.478 - 6CAP H82 191 4.073 -0.464 2.579 - 6CAP H83 192 4.221 -0.147 2.487 - 6CAP H84 193 4.221 -0.071 2.650 - 6CAP H85 194 4.074 -0.076 2.546 - 6CAP H86 195 4.316 -0.390 2.653 - 6CAP H87 196 4.317 -0.243 2.760 - 6CAP H88 197 4.229 -0.382 2.797 - 4.34812 4.34812 4.34812 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152000.0 - 197 - 1TET C1 1 3.554 1.117 2.083 - 1TET O1 2 3.653 1.096 2.015 - 1TET C2 3 3.575 1.153 2.224 - 1TET C3 4 3.471 1.165 2.320 - 1TET C4 5 3.500 1.200 2.451 - 1TET C5 6 3.631 1.229 2.487 - 1TET C6 7 3.659 1.273 2.625 - 1TET C7 8 3.772 1.235 2.701 - 1TET C8 9 3.797 1.301 2.821 - 1TET C9 10 3.720 1.412 2.858 - 1TET O2 11 3.768 1.472 2.976 - 1TET C10 12 3.712 1.590 3.034 - 1TET C11 13 3.609 1.448 2.784 - 1TET C12 14 3.579 1.375 2.672 - 1TET C13 15 3.873 1.133 2.663 - 1TET C14 16 4.007 1.156 2.654 - 1TET C15 17 4.090 1.056 2.615 - 1TET C16 18 4.042 0.928 2.578 - 1TET C17 19 3.906 0.908 2.574 - 1TET C18 20 3.822 1.012 2.617 - 1TET C19 21 3.852 0.775 2.529 - 1TET N1 22 3.736 0.791 2.441 - 1TET C20 23 3.798 0.693 2.644 - 1TET C21 24 3.730 1.214 2.397 - 1TET C22 25 3.707 1.170 2.269 - 1TET H1 26 3.369 1.167 2.284 - 1TET H2 27 3.416 1.214 2.518 - 1TET H3 28 3.880 1.275 2.886 - 1TET H4 29 3.723 1.672 2.962 - 1TET H5 30 3.763 1.626 3.124 - 1TET H6 31 3.604 1.583 3.054 - 1TET H7 32 3.549 1.536 2.803 - 1TET H8 33 3.499 1.411 2.608 - 1TET H9 34 4.055 1.250 2.681 - 1TET H10 35 4.196 1.078 2.617 - 1TET H11 36 4.114 0.856 2.544 - 1TET H12 37 3.714 0.999 2.614 - 1TET H13 38 3.924 0.713 2.477 - 1TET H14 39 3.646 0.764 2.481 - 1TET H15 40 3.741 0.751 2.716 - 1TET H16 41 3.880 0.653 2.705 - 1TET H17 42 3.728 0.618 2.605 - 1TET H18 43 3.829 1.236 2.438 - 1TET H19 44 3.788 1.159 2.198 - 2TET C23 45 3.741 0.804 2.305 - 2TET O3 46 3.846 0.823 2.250 - 2TET C24 47 3.616 0.786 2.230 - 2TET C25 48 3.617 0.716 2.105 - 2TET C26 49 3.502 0.703 2.033 - 2TET C27 50 3.376 0.739 2.088 - 2TET C28 51 3.254 0.727 2.007 - 2TET C29 52 3.129 0.686 2.068 - 2TET C30 53 3.010 0.691 1.993 - 2TET C31 54 3.011 0.710 1.853 - 2TET O4 55 2.887 0.702 1.787 - 2TET C32 56 2.858 0.797 1.686 - 2TET C33 57 3.134 0.741 1.790 - 2TET C34 58 3.253 0.751 1.869 - 2TET C35 59 3.113 0.649 2.212 - 2TET C36 60 3.017 0.701 2.291 - 2TET C37 61 3.000 0.660 2.426 - 2TET C38 62 3.084 0.559 2.479 - 2TET C39 63 3.185 0.507 2.397 - 2TET C40 64 3.195 0.550 2.267 - 2TET C41 65 3.272 0.392 2.456 - 2TET N2 66 3.392 0.367 2.380 - 2TET C42 67 3.187 0.267 2.467 - 2TET C43 68 3.372 0.806 2.214 - 2TET C44 69 3.496 0.831 2.283 - 2TET H20 70 3.712 0.679 2.066 - 2TET H21 71 3.509 0.667 1.930 - 2TET H22 72 2.925 0.654 2.048 - 2TET H23 73 2.750 0.816 1.687 - 2TET H24 74 2.884 0.764 1.585 - 2TET H25 75 2.904 0.895 1.694 - 2TET H26 76 3.139 0.769 1.685 - 2TET H27 77 3.350 0.767 1.823 - 2TET H28 78 2.946 0.776 2.256 - 2TET H29 79 2.927 0.709 2.491 - 2TET H30 80 3.080 0.532 2.584 - 2TET H31 81 3.269 0.511 2.198 - 2TET H32 82 3.299 0.425 2.557 - 2TET H33 83 3.381 0.330 2.286 - 2TET H34 84 3.149 0.237 2.368 - 2TET H35 85 3.102 0.274 2.535 - 2TET H36 86 3.249 0.180 2.496 - 2TET H37 87 3.280 0.848 2.252 - 2TET H38 88 3.492 0.892 2.374 - 3TET C45 89 3.513 0.428 2.401 - 3TET O5 90 3.518 0.513 2.491 - 3TET C46 91 3.624 0.405 2.308 - 3TET C47 92 3.757 0.431 2.358 - 3TET C48 93 3.870 0.403 2.278 - 3TET C49 94 3.850 0.353 2.145 - 3TET C50 95 3.962 0.333 2.055 - 3TET C51 96 3.982 0.200 1.991 - 3TET C52 97 4.093 0.200 1.902 - 3TET C53 98 4.176 0.310 1.884 - 3TET O6 99 4.282 0.288 1.799 - 3TET C54 100 4.407 0.334 1.848 - 3TET C55 101 4.152 0.429 1.946 - 3TET C56 102 4.046 0.444 2.026 - 3TET C57 103 3.905 0.077 2.019 - 3TET C58 104 3.848 0.007 1.909 - 3TET C59 105 3.784 -0.111 1.927 - 3TET C60 106 3.765 -0.163 2.054 - 3TET C61 107 3.811 -0.088 2.171 - 3TET C62 108 3.881 0.032 2.149 - 3TET C63 109 3.799 -0.150 2.312 - 3TET N3 110 3.786 -0.048 2.413 - 3TET C64 111 3.927 -0.232 2.339 - 3TET C65 112 3.726 0.331 2.096 - 3TET C66 113 3.612 0.359 2.174 - 3TET H39 114 3.773 0.471 2.458 - 3TET H40 115 3.967 0.415 2.326 - 3TET H41 116 4.106 0.106 1.849 - 3TET H42 117 4.429 0.288 1.945 - 3TET H43 118 4.417 0.441 1.867 - 3TET H44 119 4.490 0.308 1.783 - 3TET H45 120 4.216 0.515 1.933 - 3TET H46 121 4.027 0.539 2.074 - 3TET H47 122 3.868 0.048 1.810 - 3TET H48 123 3.749 -0.174 1.845 - 3TET H49 124 3.710 -0.256 2.060 - 3TET H50 125 3.908 0.083 2.240 - 3TET H51 126 3.711 -0.216 2.316 - 3TET H52 127 3.874 -0.014 2.453 - 3TET H53 128 4.016 -0.168 2.349 - 3TET H54 129 3.942 -0.313 2.267 - 3TET H55 130 3.916 -0.277 2.438 - 3TET H56 131 3.712 0.286 1.998 - 3TET H57 132 3.515 0.338 2.131 - 4TET C67 133 3.676 0.005 2.468 - 4TET O7 134 3.568 -0.031 2.421 - 4TET C68 135 3.680 0.114 2.565 - 4TET C69 136 3.560 0.162 2.616 - 4TET C70 137 3.572 0.259 2.715 - 4TET C71 138 3.688 0.311 2.764 - 4TET C72 139 3.688 0.408 2.885 - 4TET C73 140 3.782 0.413 2.986 - 4TET C74 141 3.770 0.507 3.087 - 4TET C75 142 3.662 0.594 3.096 - 4TET O8 143 3.655 0.688 3.207 - 4TET C76 144 3.517 0.742 3.228 - 4TET C77 145 3.574 0.598 2.990 - 4TET C78 146 3.586 0.506 2.887 - 4TET C79 147 3.899 0.325 2.986 - 4TET C80 148 4.027 0.377 2.982 - 4TET C81 149 4.137 0.290 2.981 - 4TET C82 150 4.122 0.151 2.984 - 4TET C83 151 3.993 0.093 2.993 - 4TET C84 152 3.885 0.183 2.990 - 4TET C85 153 3.973 -0.055 2.972 - 4TET N4 154 3.955 -0.071 2.828 - 4TET C86 155 3.857 -0.118 3.050 - 4TET C87 156 3.811 0.270 2.701 - 4TET C88 157 3.807 0.169 2.605 - 4TET H58 158 3.467 0.123 2.575 - 4TET H59 159 3.480 0.296 2.759 - 4TET H60 160 3.848 0.509 3.162 - 4TET H61 161 3.507 0.838 3.177 - 4TET H62 162 3.498 0.767 3.333 - 4TET H63 163 3.443 0.665 3.202 - 4TET H64 164 3.498 0.677 2.985 - 4TET H65 165 3.530 0.508 2.793 - 4TET H66 166 4.046 0.484 2.979 - 4TET H67 167 4.238 0.328 2.991 - 4TET H68 168 4.208 0.086 2.968 - 4TET H69 169 3.787 0.138 2.985 - 4TET H70 170 4.066 -0.106 3.001 - 4TET H71 171 3.877 -0.020 2.787 - 4TET H72 172 3.853 -0.078 3.153 - 4TET H73 173 3.871 -0.226 3.054 - 4TET H74 174 3.763 -0.096 3.000 - 4TET H75 175 3.905 0.317 2.729 - 4TET H76 176 3.899 0.133 2.560 - 5CAP C89 177 3.391 1.086 1.902 - 5CAP O9 178 3.425 1.104 2.041 - 5CAP H77 179 3.290 1.048 1.888 - 5CAP H78 180 3.463 1.015 1.858 - 5CAP H79 181 3.403 1.184 1.856 - 6CAP C90 182 4.259 -0.297 2.600 - 6CAP C91 183 4.279 -0.178 2.699 - 6CAP C92 184 4.315 -0.049 2.629 - 6CAP C93 185 4.387 -0.205 2.802 - 6CAP O10 186 4.163 -0.156 2.785 - 6CAP C94 187 4.051 -0.105 2.739 - 6CAP O11 188 4.018 -0.097 2.622 - 6CAP H80 189 4.171 -0.282 2.536 - 6CAP H81 190 4.244 -0.397 2.643 - 6CAP H82 191 4.335 -0.312 2.523 - 6CAP H83 192 4.409 -0.054 2.574 - 6CAP H84 193 4.334 0.024 2.707 - 6CAP H85 194 4.243 -0.012 2.555 - 6CAP H86 195 4.373 -0.128 2.877 - 6CAP H87 196 4.366 -0.302 2.848 - 6CAP H88 197 4.488 -0.204 2.762 - 4.35338 4.35338 4.35338 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174000.0 - 197 - 1TET C1 1 3.392 1.272 2.280 - 1TET O1 2 3.410 1.369 2.205 - 1TET C2 3 3.474 1.260 2.403 - 1TET C3 4 3.434 1.189 2.512 - 1TET C4 5 3.493 1.192 2.634 - 1TET C5 6 3.606 1.281 2.651 - 1TET C6 7 3.684 1.279 2.767 - 1TET C7 8 3.811 1.221 2.772 - 1TET C8 9 3.892 1.245 2.884 - 1TET C9 10 3.837 1.316 2.998 - 1TET O2 11 3.921 1.328 3.104 - 1TET C10 12 3.882 1.426 3.205 - 1TET C11 13 3.709 1.354 2.992 - 1TET C12 14 3.631 1.345 2.879 - 1TET C13 15 3.873 1.145 2.654 - 1TET C14 16 4.004 1.178 2.613 - 1TET C15 17 4.082 1.096 2.531 - 1TET C16 18 4.027 0.977 2.494 - 1TET C17 19 3.895 0.942 2.530 - 1TET C18 20 3.814 1.023 2.615 - 1TET C19 21 3.849 0.802 2.493 - 1TET N1 22 3.724 0.808 2.419 - 1TET C20 23 3.841 0.712 2.617 - 1TET C21 24 3.644 1.361 2.548 - 1TET C22 25 3.584 1.349 2.421 - 1TET H1 26 3.346 1.126 2.506 - 1TET H2 27 3.454 1.130 2.714 - 1TET H3 28 3.995 1.210 2.889 - 1TET H4 29 3.958 1.422 3.284 - 1TET H5 30 3.788 1.396 3.252 - 1TET H6 31 3.868 1.526 3.165 - 1TET H7 32 3.666 1.413 3.072 - 1TET H8 33 3.532 1.389 2.867 - 1TET H9 34 4.058 1.256 2.663 - 1TET H10 35 4.181 1.115 2.494 - 1TET H11 36 4.088 0.905 2.440 - 1TET H12 37 3.719 0.986 2.650 - 1TET H13 38 3.928 0.762 2.430 - 1TET H14 39 3.637 0.788 2.468 - 1TET H15 40 3.767 0.749 2.689 - 1TET H16 41 3.938 0.699 2.666 - 1TET H17 42 3.800 0.613 2.594 - 1TET H18 43 3.732 1.424 2.562 - 1TET H19 44 3.622 1.416 2.344 - 2TET C23 45 3.716 0.810 2.280 - 2TET O3 46 3.819 0.828 2.213 - 2TET C24 47 3.587 0.800 2.210 - 2TET C25 48 3.583 0.760 2.077 - 2TET C26 49 3.467 0.741 2.005 - 2TET C27 50 3.343 0.773 2.064 - 2TET C28 51 3.213 0.749 1.996 - 2TET C29 52 3.097 0.686 2.060 - 2TET C30 53 2.978 0.664 1.980 - 2TET C31 54 2.977 0.688 1.848 - 2TET O4 55 2.860 0.652 1.786 - 2TET C32 56 2.868 0.596 1.657 - 2TET C33 57 3.083 0.748 1.784 - 2TET C34 58 3.203 0.778 1.853 - 2TET C35 59 3.092 0.639 2.202 - 2TET C36 60 2.988 0.677 2.292 - 2TET C37 61 2.986 0.645 2.425 - 2TET C38 62 3.088 0.563 2.473 - 2TET C39 63 3.193 0.522 2.393 - 2TET C40 64 3.200 0.558 2.257 - 2TET C41 65 3.296 0.426 2.452 - 2TET N2 66 3.406 0.401 2.364 - 2TET C42 67 3.243 0.280 2.480 - 2TET C43 68 3.348 0.826 2.190 - 2TET C44 69 3.464 0.837 2.265 - 2TET H20 70 3.675 0.722 2.034 - 2TET H21 71 3.477 0.698 1.906 - 2TET H22 72 2.893 0.619 2.029 - 2TET H23 73 2.774 0.542 1.645 - 2TET H24 74 2.951 0.526 1.646 - 2TET H25 75 2.879 0.674 1.582 - 2TET H26 76 3.081 0.761 1.676 - 2TET H27 77 3.280 0.833 1.802 - 2TET H28 78 2.909 0.737 2.250 - 2TET H29 79 2.907 0.689 2.485 - 2TET H30 80 3.081 0.544 2.580 - 2TET H31 81 3.288 0.540 2.197 - 2TET H32 82 3.332 0.468 2.547 - 2TET H33 83 3.414 0.312 2.314 - 2TET H34 84 3.170 0.293 2.560 - 2TET H35 85 3.331 0.223 2.509 - 2TET H36 86 3.190 0.228 2.399 - 2TET H37 87 3.255 0.855 2.239 - 2TET H38 88 3.456 0.880 2.365 - 3TET C45 89 3.525 0.472 2.360 - 3TET O5 90 3.536 0.560 2.445 - 3TET C46 91 3.637 0.420 2.280 - 3TET C47 92 3.769 0.452 2.315 - 3TET C48 93 3.871 0.391 2.240 - 3TET C49 94 3.846 0.319 2.125 - 3TET C50 95 3.953 0.273 2.036 - 3TET C51 96 3.959 0.146 1.972 - 3TET C52 97 4.049 0.130 1.870 - 3TET C53 98 4.145 0.223 1.837 - 3TET O6 99 4.238 0.194 1.736 - 3TET C54 100 4.281 0.307 1.651 - 3TET C55 101 4.156 0.342 1.908 - 3TET C56 102 4.058 0.368 2.008 - 3TET C57 103 3.881 0.027 2.009 - 3TET C58 104 3.819 -0.050 1.905 - 3TET C59 105 3.747 -0.167 1.946 - 3TET C60 106 3.734 -0.212 2.083 - 3TET C61 107 3.804 -0.140 2.176 - 3TET C62 108 3.874 -0.023 2.140 - 3TET C63 109 3.806 -0.186 2.317 - 3TET N3 110 3.794 -0.074 2.417 - 3TET C64 111 3.942 -0.254 2.343 - 3TET C65 112 3.713 0.301 2.087 - 3TET C66 113 3.609 0.346 2.169 - 3TET H39 114 3.794 0.517 2.400 - 3TET H40 115 3.974 0.406 2.272 - 3TET H41 116 4.051 0.033 1.823 - 3TET H42 117 4.204 0.382 1.632 - 3TET H43 118 4.313 0.267 1.554 - 3TET H44 119 4.370 0.345 1.702 - 3TET H45 120 4.231 0.417 1.884 - 3TET H46 121 4.057 0.468 2.054 - 3TET H47 122 3.824 -0.025 1.800 - 3TET H48 123 3.699 -0.227 1.869 - 3TET H49 124 3.678 -0.302 2.102 - 3TET H50 125 3.923 0.028 2.222 - 3TET H51 126 3.723 -0.256 2.337 - 3TET H52 127 3.878 -0.038 2.463 - 3TET H53 128 4.021 -0.181 2.318 - 3TET H54 129 3.959 -0.344 2.283 - 3TET H55 130 3.949 -0.285 2.447 - 3TET H56 131 3.693 0.245 1.997 - 3TET H57 132 3.508 0.334 2.131 - 4TET C67 133 3.674 -0.013 2.461 - 4TET O7 134 3.568 -0.056 2.428 - 4TET C68 135 3.686 0.099 2.558 - 4TET C69 136 3.577 0.137 2.639 - 4TET C70 137 3.580 0.245 2.724 - 4TET C71 138 3.691 0.329 2.725 - 4TET C72 139 3.702 0.444 2.814 - 4TET C73 140 3.820 0.473 2.885 - 4TET C74 141 3.840 0.596 2.948 - 4TET C75 142 3.739 0.691 2.947 - 4TET O8 143 3.749 0.801 3.025 - 4TET C76 144 3.749 0.923 2.946 - 4TET C77 145 3.616 0.665 2.882 - 4TET C78 146 3.599 0.542 2.814 - 4TET C79 147 3.931 0.376 2.894 - 4TET C80 148 4.062 0.416 2.869 - 4TET C81 149 4.168 0.328 2.872 - 4TET C82 150 4.143 0.197 2.899 - 4TET C83 151 4.016 0.152 2.939 - 4TET C84 152 3.910 0.241 2.930 - 4TET C85 153 3.991 0.008 2.975 - 4TET N4 154 3.944 -0.062 2.856 - 4TET C86 155 3.883 -0.011 3.084 - 4TET C87 156 3.797 0.302 2.633 - 4TET C88 157 3.799 0.188 2.550 - 4TET H58 158 3.484 0.081 2.630 - 4TET H59 159 3.497 0.257 2.793 - 4TET H60 160 3.932 0.622 2.998 - 4TET H61 161 3.663 0.935 2.879 - 4TET H62 162 3.841 0.918 2.887 - 4TET H63 163 3.755 1.006 3.015 - 4TET H64 164 3.537 0.739 2.880 - 4TET H65 165 3.510 0.530 2.754 - 4TET H66 166 4.076 0.518 2.837 - 4TET H67 167 4.269 0.365 2.859 - 4TET H68 168 4.226 0.129 2.908 - 4TET H69 169 3.804 0.214 2.941 - 4TET H70 170 4.079 -0.044 3.013 - 4TET H71 171 3.863 -0.025 2.807 - 4TET H72 172 3.783 0.015 3.045 - 4TET H73 173 3.909 0.053 3.168 - 4TET H74 174 3.871 -0.115 3.119 - 4TET H75 175 3.878 0.371 2.615 - 4TET H76 176 3.884 0.170 2.485 - 5CAP C89 177 3.248 1.148 2.126 - 5CAP O9 178 3.313 1.160 2.251 - 5CAP H77 179 3.319 1.159 2.043 - 5CAP H78 180 3.177 1.229 2.109 - 5CAP H79 181 3.198 1.051 2.127 - 6CAP C90 182 4.193 -0.368 2.706 - 6CAP C91 183 4.257 -0.224 2.729 - 6CAP C92 184 4.290 -0.145 2.601 - 6CAP C93 185 4.377 -0.250 2.814 - 6CAP O10 186 4.165 -0.140 2.801 - 6CAP C94 187 4.036 -0.123 2.766 - 6CAP O11 188 3.984 -0.156 2.657 - 6CAP H80 189 4.113 -0.367 2.632 - 6CAP H81 190 4.144 -0.409 2.795 - 6CAP H82 191 4.274 -0.431 2.668 - 6CAP H83 192 4.365 -0.198 2.540 - 6CAP H84 193 4.335 -0.048 2.626 - 6CAP H85 194 4.206 -0.123 2.534 - 6CAP H86 195 4.426 -0.157 2.846 - 6CAP H87 196 4.349 -0.309 2.903 - 6CAP H88 197 4.445 -0.310 2.752 - 4.34308 4.34308 4.34308 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176000.0 - 197 - 1TET C1 1 3.568 0.968 1.933 - 1TET O1 2 3.443 0.974 1.914 - 1TET C2 3 3.622 1.062 2.036 - 1TET C3 4 3.536 1.149 2.106 - 1TET C4 5 3.579 1.247 2.200 - 1TET C5 6 3.714 1.259 2.235 - 1TET C6 7 3.750 1.353 2.346 - 1TET C7 8 3.869 1.340 2.424 - 1TET C8 9 3.919 1.450 2.500 - 1TET C9 10 3.837 1.565 2.511 - 1TET O2 11 3.856 1.674 2.592 - 1TET C10 12 3.973 1.686 2.667 - 1TET C11 13 3.719 1.576 2.437 - 1TET C12 14 3.677 1.471 2.360 - 1TET C13 15 3.953 1.218 2.436 - 1TET C14 16 4.096 1.232 2.426 - 1TET C15 17 4.174 1.122 2.445 - 1TET C16 18 4.112 0.999 2.454 - 1TET C17 19 3.972 0.980 2.470 - 1TET C18 20 3.894 1.096 2.471 - 1TET C19 21 3.922 0.840 2.486 - 1TET N1 22 3.794 0.841 2.410 - 1TET C20 23 3.901 0.813 2.636 - 1TET C21 24 3.803 1.174 2.165 - 1TET C22 25 3.757 1.081 2.065 - 1TET H1 26 3.431 1.139 2.083 - 1TET H2 27 3.501 1.305 2.245 - 1TET H3 28 4.011 1.441 2.556 - 1TET H4 29 4.067 1.684 2.612 - 1TET H5 30 3.969 1.605 2.740 - 1TET H6 31 3.962 1.784 2.715 - 1TET H7 32 3.666 1.670 2.440 - 1TET H8 33 3.582 1.482 2.308 - 1TET H9 34 4.141 1.331 2.410 - 1TET H10 35 4.281 1.138 2.443 - 1TET H11 36 4.175 0.912 2.442 - 1TET H12 37 3.786 1.096 2.479 - 1TET H13 38 3.993 0.766 2.446 - 1TET H14 39 3.715 0.881 2.461 - 1TET H15 40 3.851 0.717 2.649 - 1TET H16 41 3.849 0.894 2.686 - 1TET H17 42 3.996 0.796 2.688 - 1TET H18 43 3.911 1.175 2.174 - 1TET H19 44 3.830 1.015 2.020 - 2TET C23 45 3.773 0.793 2.278 - 2TET O3 46 3.872 0.749 2.220 - 2TET C24 47 3.641 0.768 2.229 - 2TET C25 48 3.621 0.673 2.125 - 2TET C26 49 3.489 0.650 2.078 - 2TET C27 50 3.372 0.706 2.135 - 2TET C28 51 3.235 0.671 2.087 - 2TET C29 52 3.124 0.654 2.173 - 2TET C30 53 2.999 0.622 2.116 - 2TET C31 54 2.988 0.597 1.977 - 2TET O4 55 2.867 0.564 1.915 - 2TET C32 56 2.749 0.572 1.992 - 2TET C33 57 3.097 0.612 1.896 - 2TET C34 58 3.222 0.641 1.953 - 2TET C35 59 3.135 0.674 2.317 - 2TET C36 60 3.044 0.765 2.381 - 2TET C37 61 3.053 0.779 2.518 - 2TET C38 62 3.140 0.693 2.594 - 2TET C39 63 3.217 0.599 2.529 - 2TET C40 64 3.215 0.592 2.396 - 2TET C41 65 3.306 0.503 2.610 - 2TET N2 66 3.438 0.502 2.557 - 2TET C42 67 3.257 0.366 2.608 - 2TET C43 68 3.398 0.807 2.226 - 2TET C44 69 3.523 0.840 2.274 - 2TET H20 70 3.705 0.627 2.074 - 2TET H21 71 3.477 0.576 1.999 - 2TET H22 72 2.911 0.621 2.179 - 2TET H23 73 2.661 0.568 1.927 - 2TET H24 74 2.746 0.668 2.044 - 2TET H25 75 2.750 0.498 2.073 - 2TET H26 76 3.079 0.599 1.790 - 2TET H27 77 3.307 0.654 1.887 - 2TET H28 78 2.962 0.812 2.328 - 2TET H29 79 2.985 0.842 2.574 - 2TET H30 80 3.154 0.705 2.700 - 2TET H31 81 3.285 0.521 2.351 - 2TET H32 82 3.300 0.542 2.712 - 2TET H33 83 3.451 0.479 2.458 - 2TET H34 84 3.330 0.297 2.652 - 2TET H35 85 3.230 0.326 2.510 - 2TET H36 86 3.165 0.367 2.666 - 2TET H37 87 3.308 0.857 2.262 - 2TET H38 88 3.527 0.919 2.350 - 3TET C45 89 3.557 0.494 2.633 - 3TET O5 90 3.548 0.502 2.757 - 3TET C46 91 3.691 0.482 2.566 - 3TET C47 92 3.799 0.446 2.639 - 3TET C48 93 3.924 0.425 2.581 - 3TET C49 94 3.940 0.446 2.446 - 3TET C50 95 4.075 0.433 2.386 - 3TET C51 96 4.096 0.382 2.256 - 3TET C52 97 4.225 0.392 2.206 - 3TET C53 98 4.338 0.441 2.281 - 3TET O6 99 4.466 0.445 2.236 - 3TET C54 100 4.499 0.389 2.110 - 3TET C55 101 4.313 0.490 2.411 - 3TET C56 102 4.183 0.487 2.457 - 3TET C57 103 3.992 0.320 2.174 - 3TET C58 104 3.964 0.381 2.052 - 3TET C59 105 3.883 0.314 1.964 - 3TET C60 106 3.819 0.194 1.998 - 3TET C61 107 3.840 0.136 2.125 - 3TET C62 108 3.926 0.203 2.216 - 3TET C63 109 3.763 0.009 2.170 - 3TET N3 110 3.736 0.001 2.313 - 3TET C64 111 3.850 -0.113 2.137 - 3TET C65 112 3.832 0.490 2.368 - 3TET C66 113 3.701 0.503 2.427 - 3TET H39 114 3.793 0.437 2.747 - 3TET H40 115 4.009 0.393 2.640 - 3TET H41 116 4.251 0.358 2.107 - 3TET H42 117 4.440 0.450 2.039 - 3TET H43 118 4.485 0.281 2.113 - 3TET H44 119 4.606 0.402 2.093 - 3TET H45 120 4.395 0.539 2.462 - 3TET H46 121 4.168 0.536 2.553 - 3TET H47 122 4.011 0.473 2.016 - 3TET H48 123 3.858 0.356 1.866 - 3TET H49 124 3.749 0.152 1.926 - 3TET H50 125 3.944 0.171 2.319 - 3TET H51 126 3.672 0.007 2.108 - 3TET H52 127 3.808 0.021 2.383 - 3TET H53 128 3.952 -0.101 2.175 - 3TET H54 129 3.868 -0.117 2.029 - 3TET H55 130 3.819 -0.210 2.176 - 3TET H56 131 3.855 0.508 2.263 - 3TET H57 132 3.621 0.532 2.359 - 4TET C67 133 3.616 -0.038 2.367 - 4TET O7 134 3.537 -0.083 2.288 - 4TET C68 135 3.574 -0.013 2.502 - 4TET C69 136 3.510 -0.117 2.566 - 4TET C70 137 3.470 -0.101 2.704 - 4TET C71 138 3.495 0.015 2.780 - 4TET C72 139 3.437 0.025 2.917 - 4TET C73 140 3.508 0.092 3.023 - 4TET C74 141 3.443 0.098 3.148 - 4TET C75 142 3.316 0.044 3.167 - 4TET O8 143 3.267 0.036 3.300 - 4TET C76 144 3.261 0.156 3.378 - 4TET C77 145 3.245 -0.018 3.066 - 4TET C78 146 3.304 -0.014 2.944 - 4TET C79 147 3.648 0.140 3.009 - 4TET C80 148 3.692 0.269 3.051 - 4TET C81 149 3.827 0.303 3.036 - 4TET C82 150 3.921 0.214 2.982 - 4TET C83 151 3.880 0.081 2.952 - 4TET C84 152 3.742 0.045 2.970 - 4TET C85 153 3.971 -0.013 2.880 - 4TET N4 154 3.928 -0.016 2.738 - 4TET C86 155 3.984 -0.151 2.942 - 4TET C87 156 3.552 0.127 2.708 - 4TET C88 157 3.600 0.102 2.576 - 4TET H58 158 3.496 -0.213 2.517 - 4TET H59 159 3.423 -0.184 2.757 - 4TET H60 160 3.498 0.134 3.235 - 4TET H61 161 3.341 0.142 3.452 - 4TET H62 162 3.172 0.164 3.440 - 4TET H63 163 3.276 0.249 3.320 - 4TET H64 164 3.146 -0.061 3.073 - 4TET H65 165 3.243 -0.045 2.860 - 4TET H66 166 3.622 0.340 3.092 - 4TET H67 167 3.839 0.409 3.057 - 4TET H68 168 4.023 0.243 2.961 - 4TET H69 169 3.703 -0.054 2.951 - 4TET H70 170 4.073 0.029 2.878 - 4TET H71 171 3.836 0.024 2.719 - 4TET H72 172 3.893 -0.209 2.925 - 4TET H73 173 4.004 -0.135 3.049 - 4TET H74 174 4.071 -0.198 2.896 - 4TET H75 175 3.570 0.223 2.757 - 4TET H76 176 3.648 0.189 2.531 - 5CAP C89 177 3.592 0.843 1.738 - 5CAP O9 178 3.652 0.901 1.857 - 5CAP H77 179 3.661 0.795 1.666 - 5CAP H78 180 3.548 0.921 1.675 - 5CAP H79 181 3.517 0.770 1.767 - 6CAP C90 182 4.241 0.141 2.506 - 6CAP C91 183 4.241 -0.009 2.549 - 6CAP C92 184 4.376 -0.027 2.613 - 6CAP C93 185 4.226 -0.091 2.425 - 6CAP O10 186 4.146 -0.036 2.648 - 6CAP C94 187 4.012 -0.013 2.633 - 6CAP O11 188 3.959 0.007 2.525 - 6CAP H80 189 4.261 0.199 2.596 - 6CAP H81 190 4.145 0.163 2.460 - 6CAP H82 191 4.319 0.162 2.433 - 6CAP H83 192 4.385 0.050 2.690 - 6CAP H84 193 4.461 -0.022 2.545 - 6CAP H85 194 4.385 -0.116 2.675 - 6CAP H86 195 4.315 -0.099 2.362 - 6CAP H87 196 4.208 -0.194 2.455 - 6CAP H88 197 4.150 -0.056 2.355 - 4.33706 4.33706 4.33706 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182000.0 - 197 - 1TET C1 1 3.579 1.025 2.037 - 1TET O1 2 3.470 1.036 1.979 - 1TET C2 3 3.596 1.109 2.156 - 1TET C3 4 3.486 1.151 2.235 - 1TET C4 5 3.518 1.207 2.363 - 1TET C5 6 3.648 1.245 2.398 - 1TET C6 7 3.663 1.324 2.525 - 1TET C7 8 3.762 1.299 2.621 - 1TET C8 9 3.768 1.383 2.736 - 1TET C9 10 3.691 1.499 2.755 - 1TET O2 11 3.709 1.586 2.857 - 1TET C10 12 3.831 1.587 2.929 - 1TET C11 13 3.592 1.525 2.658 - 1TET C12 14 3.580 1.445 2.547 - 1TET C13 15 3.852 1.186 2.610 - 1TET C14 16 3.986 1.207 2.620 - 1TET C15 17 4.071 1.095 2.628 - 1TET C16 18 4.025 0.963 2.614 - 1TET C17 19 3.890 0.946 2.587 - 1TET C18 20 3.807 1.053 2.593 - 1TET C19 21 3.836 0.808 2.560 - 1TET N1 22 3.722 0.808 2.469 - 1TET C20 23 3.804 0.738 2.693 - 1TET C21 24 3.756 1.200 2.319 - 1TET C22 25 3.727 1.135 2.202 - 1TET H1 26 3.382 1.132 2.211 - 1TET H2 27 3.440 1.237 2.433 - 1TET H3 28 3.844 1.363 2.812 - 1TET H4 29 3.833 1.676 2.993 - 1TET H5 30 3.913 1.588 2.858 - 1TET H6 31 3.846 1.499 2.992 - 1TET H7 32 3.520 1.605 2.669 - 1TET H8 33 3.505 1.473 2.474 - 1TET H9 34 4.020 1.309 2.633 - 1TET H10 35 4.176 1.117 2.642 - 1TET H11 36 4.095 0.882 2.622 - 1TET H12 37 3.702 1.026 2.582 - 1TET H13 38 3.917 0.749 2.514 - 1TET H14 39 3.637 0.769 2.510 - 1TET H15 40 3.796 0.631 2.676 - 1TET H16 41 3.705 0.770 2.726 - 1TET H17 42 3.885 0.759 2.764 - 1TET H18 43 3.858 1.217 2.352 - 1TET H19 44 3.806 1.104 2.136 - 2TET C23 45 3.726 0.795 2.331 - 2TET O3 46 3.836 0.800 2.270 - 2TET C24 47 3.602 0.762 2.258 - 2TET C25 48 3.480 0.820 2.304 - 2TET C26 49 3.359 0.787 2.230 - 2TET C27 50 3.369 0.705 2.113 - 2TET C28 51 3.244 0.687 2.031 - 2TET C29 52 3.116 0.661 2.088 - 2TET C30 53 3.006 0.673 2.004 - 2TET C31 54 3.008 0.711 1.870 - 2TET O4 55 2.887 0.708 1.803 - 2TET C32 56 2.888 0.763 1.669 - 2TET C33 57 3.138 0.723 1.816 - 2TET C34 58 3.251 0.719 1.895 - 2TET C35 59 3.087 0.615 2.222 - 2TET C36 60 2.986 0.662 2.306 - 2TET C37 61 2.949 0.599 2.427 - 2TET C38 62 3.034 0.492 2.474 - 2TET C39 63 3.135 0.442 2.393 - 2TET C40 64 3.160 0.507 2.267 - 2TET C41 65 3.222 0.326 2.437 - 2TET N2 66 3.353 0.324 2.370 - 2TET C42 67 3.140 0.203 2.414 - 2TET C43 68 3.493 0.652 2.071 - 2TET C44 69 3.608 0.684 2.141 - 2TET H20 70 3.467 0.896 2.379 - 2TET H21 71 3.269 0.838 2.264 - 2TET H22 72 2.912 0.663 2.056 - 2TET H23 73 2.788 0.757 1.625 - 2TET H24 74 2.959 0.703 1.612 - 2TET H25 75 2.917 0.868 1.663 - 2TET H26 76 3.155 0.743 1.710 - 2TET H27 77 3.345 0.747 1.849 - 2TET H28 78 2.936 0.754 2.284 - 2TET H29 79 2.856 0.626 2.476 - 2TET H30 80 3.006 0.449 2.569 - 2TET H31 81 3.239 0.472 2.202 - 2TET H32 82 3.238 0.330 2.545 - 2TET H33 83 3.364 0.268 2.286 - 2TET H34 84 3.041 0.197 2.459 - 2TET H35 85 3.192 0.114 2.451 - 2TET H36 86 3.123 0.189 2.308 - 2TET H37 87 3.494 0.595 1.978 - 2TET H38 88 3.703 0.646 2.104 - 3TET C45 89 3.466 0.394 2.412 - 3TET O5 90 3.460 0.471 2.514 - 3TET C46 91 3.591 0.393 2.327 - 3TET C47 92 3.711 0.443 2.389 - 3TET C48 93 3.825 0.443 2.311 - 3TET C49 94 3.816 0.408 2.176 - 3TET C50 95 3.944 0.413 2.096 - 3TET C51 96 3.993 0.303 2.020 - 3TET C52 97 4.106 0.325 1.942 - 3TET C53 98 4.174 0.449 1.935 - 3TET O6 99 4.282 0.478 1.855 - 3TET C54 100 4.326 0.374 1.768 - 3TET C55 101 4.124 0.550 2.012 - 3TET C56 102 4.005 0.537 2.092 - 3TET C57 103 3.937 0.163 2.024 - 3TET C58 104 3.906 0.098 1.906 - 3TET C59 105 3.856 -0.031 1.909 - 3TET C60 106 3.831 -0.095 2.034 - 3TET C61 107 3.866 -0.034 2.154 - 3TET C62 108 3.922 0.093 2.144 - 3TET C63 109 3.850 -0.120 2.279 - 3TET N3 110 3.832 -0.038 2.398 - 3TET C64 111 3.985 -0.195 2.307 - 3TET C65 112 3.698 0.357 2.120 - 3TET C66 113 3.586 0.348 2.194 - 3TET H39 114 3.711 0.473 2.493 - 3TET H40 115 3.919 0.480 2.354 - 3TET H41 116 4.139 0.241 1.880 - 3TET H42 117 4.349 0.281 1.821 - 3TET H43 118 4.411 0.414 1.713 - 3TET H44 119 4.249 0.345 1.696 - 3TET H45 120 4.177 0.644 2.018 - 3TET H46 121 3.968 0.621 2.150 - 3TET H47 122 3.928 0.144 1.810 - 3TET H48 123 3.837 -0.072 1.810 - 3TET H49 124 3.792 -0.197 2.031 - 3TET H50 125 3.951 0.141 2.237 - 3TET H51 126 3.766 -0.189 2.266 - 3TET H52 127 3.899 -0.035 2.476 - 3TET H53 128 4.009 -0.253 2.218 - 3TET H54 129 3.971 -0.256 2.397 - 3TET H55 130 4.064 -0.122 2.323 - 3TET H56 131 3.700 0.315 2.020 - 3TET H57 132 3.498 0.297 2.157 - 4TET C67 133 3.712 0.022 2.432 - 4TET O7 134 3.610 -0.011 2.371 - 4TET C68 135 3.712 0.115 2.543 - 4TET C69 136 3.588 0.151 2.603 - 4TET C70 137 3.585 0.235 2.718 - 4TET C71 138 3.706 0.293 2.761 - 4TET C72 139 3.698 0.382 2.880 - 4TET C73 140 3.761 0.371 3.003 - 4TET C74 141 3.735 0.467 3.104 - 4TET C75 142 3.641 0.570 3.090 - 4TET O8 143 3.598 0.657 3.190 - 4TET C76 144 3.620 0.627 3.331 - 4TET C77 145 3.583 0.585 2.961 - 4TET C78 146 3.613 0.491 2.861 - 4TET C79 147 3.861 0.262 3.036 - 4TET C80 148 3.983 0.290 3.099 - 4TET C81 149 4.075 0.190 3.130 - 4TET C82 150 4.059 0.057 3.088 - 4TET C83 151 3.940 0.025 3.018 - 4TET C84 152 3.845 0.128 2.996 - 4TET C85 153 3.908 -0.121 2.984 - 4TET N4 154 3.895 -0.130 2.843 - 4TET C86 155 3.774 -0.163 3.042 - 4TET C87 156 3.831 0.248 2.709 - 4TET C88 157 3.838 0.164 2.602 - 4TET H58 158 3.492 0.112 2.572 - 4TET H59 159 3.490 0.250 2.766 - 4TET H60 160 3.784 0.463 3.201 - 4TET H61 161 3.722 0.595 3.350 - 4TET H62 162 3.549 0.553 3.369 - 4TET H63 163 3.606 0.715 3.394 - 4TET H64 164 3.514 0.669 2.956 - 4TET H65 165 3.573 0.506 2.762 - 4TET H66 166 4.009 0.392 3.126 - 4TET H67 167 4.165 0.207 3.188 - 4TET H68 168 4.132 -0.020 3.111 - 4TET H69 169 3.750 0.118 2.943 - 4TET H70 170 3.986 -0.185 3.025 - 4TET H71 171 3.811 -0.101 2.795 - 4TET H72 172 3.765 -0.140 3.147 - 4TET H73 173 3.757 -0.269 3.020 - 4TET H74 174 3.694 -0.103 2.997 - 4TET H75 175 3.926 0.285 2.746 - 4TET H76 176 3.932 0.132 2.558 - 5CAP C89 177 3.674 0.899 1.848 - 5CAP O9 178 3.685 0.956 1.984 - 5CAP H77 179 3.609 0.811 1.842 - 5CAP H78 180 3.769 0.864 1.808 - 5CAP H79 181 3.642 0.984 1.787 - 6CAP C90 182 4.277 -0.190 2.656 - 6CAP C91 183 4.247 -0.081 2.754 - 6CAP C92 184 4.223 0.054 2.689 - 6CAP C93 185 4.371 -0.075 2.857 - 6CAP O10 186 4.134 -0.126 2.825 - 6CAP C94 187 4.012 -0.118 2.767 - 6CAP O11 188 3.993 -0.104 2.649 - 6CAP H80 189 4.367 -0.171 2.597 - 6CAP H81 190 4.198 -0.212 2.584 - 6CAP H82 191 4.293 -0.283 2.711 - 6CAP H83 192 4.148 0.102 2.751 - 6CAP H84 193 4.185 0.042 2.587 - 6CAP H85 194 4.314 0.115 2.689 - 6CAP H86 195 4.443 0.000 2.824 - 6CAP H87 196 4.340 -0.046 2.958 - 6CAP H88 197 4.424 -0.170 2.871 - 4.33812 4.33812 4.33812 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198000.0 - 197 - 1TET C1 1 3.454 1.127 2.164 - 1TET O1 2 3.331 1.147 2.163 - 1TET C2 3 3.529 1.152 2.287 - 1TET C3 4 3.464 1.163 2.414 - 1TET C4 5 3.536 1.198 2.529 - 1TET C5 6 3.674 1.225 2.520 - 1TET C6 7 3.741 1.285 2.637 - 1TET C7 8 3.866 1.240 2.686 - 1TET C8 9 3.929 1.310 2.788 - 1TET C9 10 3.872 1.411 2.861 - 1TET O2 11 3.934 1.460 2.982 - 1TET C10 12 3.881 1.588 3.022 - 1TET C11 13 3.749 1.467 2.806 - 1TET C12 14 3.686 1.398 2.700 - 1TET C13 15 3.943 1.128 2.624 - 1TET C14 16 4.082 1.145 2.609 - 1TET C15 17 4.164 1.037 2.562 - 1TET C16 18 4.097 0.914 2.532 - 1TET C17 19 3.954 0.897 2.549 - 1TET C18 20 3.880 1.009 2.587 - 1TET C19 21 3.882 0.765 2.513 - 1TET N1 22 3.760 0.785 2.438 - 1TET C20 23 3.849 0.680 2.644 - 1TET C21 24 3.740 1.203 2.393 - 1TET C22 25 3.669 1.175 2.278 - 1TET H1 26 3.356 1.161 2.422 - 1TET H2 27 3.491 1.220 2.625 - 1TET H3 28 4.026 1.272 2.820 - 1TET H4 29 3.787 1.563 3.073 - 1TET H5 30 3.861 1.654 2.937 - 1TET H6 31 3.943 1.632 3.100 - 1TET H7 32 3.703 1.551 2.856 - 1TET H8 33 3.593 1.436 2.658 - 1TET H9 34 4.131 1.242 2.625 - 1TET H10 35 4.272 1.053 2.561 - 1TET H11 36 4.161 0.837 2.490 - 1TET H12 37 3.775 0.998 2.615 - 1TET H13 38 3.950 0.698 2.459 - 1TET H14 39 3.676 0.795 2.495 - 1TET H15 40 3.803 0.581 2.627 - 1TET H16 41 3.786 0.739 2.710 - 1TET H17 42 3.947 0.651 2.683 - 1TET H18 43 3.844 1.234 2.383 - 1TET H19 44 3.723 1.183 2.185 - 2TET C23 45 3.750 0.764 2.299 - 2TET O3 46 3.856 0.739 2.237 - 2TET C24 47 3.620 0.752 2.233 - 2TET C25 48 3.501 0.793 2.289 - 2TET C26 49 3.372 0.780 2.225 - 2TET C27 50 3.375 0.712 2.103 - 2TET C28 51 3.249 0.691 2.021 - 2TET C29 52 3.125 0.648 2.077 - 2TET C30 53 3.008 0.637 1.995 - 2TET C31 54 3.019 0.667 1.854 - 2TET O4 55 2.919 0.638 1.765 - 2TET C32 56 2.782 0.657 1.808 - 2TET C33 57 3.141 0.710 1.804 - 2TET C34 58 3.259 0.720 1.880 - 2TET C35 59 3.108 0.610 2.215 - 2TET C36 60 3.010 0.670 2.298 - 2TET C37 61 2.993 0.628 2.431 - 2TET C38 62 3.074 0.537 2.492 - 2TET C39 63 3.170 0.482 2.413 - 2TET C40 64 3.186 0.516 2.276 - 2TET C41 65 3.260 0.376 2.475 - 2TET N2 66 3.387 0.364 2.401 - 2TET C42 67 3.200 0.241 2.472 - 2TET C43 68 3.493 0.680 2.038 - 2TET C44 69 3.616 0.699 2.100 - 2TET H20 70 3.507 0.854 2.379 - 2TET H21 71 3.287 0.830 2.269 - 2TET H22 72 2.917 0.589 2.030 - 2TET H23 73 2.716 0.693 1.728 - 2TET H24 74 2.776 0.725 1.894 - 2TET H25 75 2.736 0.561 1.835 - 2TET H26 76 3.148 0.718 1.696 - 2TET H27 77 3.346 0.747 1.823 - 2TET H28 78 2.949 0.749 2.256 - 2TET H29 79 2.915 0.680 2.485 - 2TET H30 80 3.053 0.511 2.596 - 2TET H31 81 3.259 0.465 2.214 - 2TET H32 82 3.284 0.402 2.578 - 2TET H33 83 3.379 0.296 2.325 - 2TET H34 84 3.111 0.236 2.534 - 2TET H35 85 3.266 0.160 2.507 - 2TET H36 86 3.172 0.226 2.367 - 2TET H37 87 3.486 0.619 1.949 - 2TET H38 88 3.710 0.660 2.064 - 3TET C45 89 3.501 0.435 2.412 - 3TET O5 90 3.506 0.520 2.503 - 3TET C46 91 3.615 0.394 2.326 - 3TET C47 92 3.745 0.432 2.355 - 3TET C48 93 3.854 0.416 2.269 - 3TET C49 94 3.833 0.353 2.140 - 3TET C50 95 3.943 0.339 2.043 - 3TET C51 96 3.975 0.215 1.987 - 3TET C52 97 4.078 0.227 1.885 - 3TET C53 98 4.161 0.341 1.861 - 3TET O6 99 4.265 0.325 1.771 - 3TET C54 100 4.376 0.410 1.795 - 3TET C55 101 4.127 0.458 1.927 - 3TET C56 102 4.020 0.455 2.015 - 3TET C57 103 3.903 0.088 2.002 - 3TET C58 104 3.857 0.021 1.891 - 3TET C59 105 3.795 -0.103 1.895 - 3TET C60 106 3.771 -0.158 2.021 - 3TET C61 107 3.809 -0.084 2.135 - 3TET C62 108 3.869 0.040 2.127 - 3TET C63 109 3.782 -0.148 2.265 - 3TET N3 110 3.782 -0.057 2.376 - 3TET C64 111 3.890 -0.254 2.302 - 3TET C65 112 3.703 0.305 2.112 - 3TET C66 113 3.596 0.330 2.202 - 3TET H39 114 3.763 0.478 2.451 - 3TET H40 115 3.950 0.457 2.296 - 3TET H41 116 4.107 0.134 1.838 - 3TET H42 117 4.467 0.369 1.748 - 3TET H43 118 4.402 0.419 1.901 - 3TET H44 119 4.352 0.511 1.760 - 3TET H45 120 4.177 0.551 1.901 - 3TET H46 121 4.008 0.558 2.050 - 3TET H47 122 3.874 0.068 1.794 - 3TET H48 123 3.758 -0.146 1.802 - 3TET H49 124 3.716 -0.251 2.017 - 3TET H50 125 3.902 0.089 2.218 - 3TET H51 126 3.685 -0.197 2.259 - 3TET H52 127 3.871 -0.042 2.425 - 3TET H53 128 3.987 -0.203 2.291 - 3TET H54 129 3.887 -0.332 2.226 - 3TET H55 130 3.874 -0.297 2.402 - 3TET H56 131 3.668 0.269 2.015 - 3TET H57 132 3.498 0.298 2.166 - 4TET C67 133 3.664 -0.004 2.431 - 4TET O7 134 3.560 -0.046 2.392 - 4TET C68 135 3.674 0.102 2.534 - 4TET C69 136 3.561 0.134 2.603 - 4TET C70 137 3.562 0.221 2.711 - 4TET C71 138 3.675 0.294 2.747 - 4TET C72 139 3.675 0.397 2.855 - 4TET C73 140 3.761 0.400 2.970 - 4TET C74 141 3.743 0.502 3.065 - 4TET C75 142 3.646 0.597 3.050 - 4TET O8 143 3.632 0.698 3.144 - 4TET C76 144 3.510 0.767 3.154 - 4TET C77 145 3.561 0.591 2.938 - 4TET C78 146 3.574 0.491 2.843 - 4TET C79 147 3.873 0.307 2.991 - 4TET C80 148 3.998 0.354 3.026 - 4TET C81 149 4.107 0.269 3.036 - 4TET C82 150 4.088 0.128 3.034 - 4TET C83 151 3.960 0.079 3.008 - 4TET C84 152 3.853 0.165 2.980 - 4TET C85 153 3.942 -0.070 2.986 - 4TET N4 154 3.903 -0.099 2.848 - 4TET C86 155 3.820 -0.129 3.067 - 4TET C87 156 3.795 0.262 2.679 - 4TET C88 157 3.791 0.162 2.578 - 4TET H58 158 3.465 0.087 2.583 - 4TET H59 159 3.464 0.228 2.758 - 4TET H60 160 3.799 0.497 3.158 - 4TET H61 161 3.423 0.704 3.173 - 4TET H62 162 3.482 0.830 3.069 - 4TET H63 163 3.516 0.836 3.239 - 4TET H64 164 3.486 0.668 2.917 - 4TET H65 165 3.503 0.492 2.762 - 4TET H66 166 4.012 0.459 3.049 - 4TET H67 167 4.205 0.310 3.062 - 4TET H68 168 4.173 0.061 3.037 - 4TET H69 169 3.755 0.122 2.961 - 4TET H70 170 4.035 -0.120 3.016 - 4TET H71 171 3.813 -0.063 2.815 - 4TET H72 172 3.830 -0.092 3.169 - 4TET H73 173 3.818 -0.237 3.077 - 4TET H74 174 3.726 -0.105 3.018 - 4TET H75 175 3.890 0.302 2.714 - 4TET H76 176 3.883 0.132 2.529 - 5CAP C89 177 3.438 1.060 1.941 - 5CAP O9 178 3.524 1.085 2.051 - 5CAP H77 179 3.394 1.151 1.900 - 5CAP H78 180 3.352 1.000 1.970 - 5CAP H79 181 3.501 1.006 1.869 - 6CAP C90 182 4.270 -0.137 2.593 - 6CAP C91 183 4.239 -0.035 2.706 - 6CAP C92 184 4.204 0.100 2.652 - 6CAP C93 185 4.372 -0.033 2.787 - 6CAP O10 186 4.132 -0.077 2.791 - 6CAP C94 187 4.003 -0.095 2.749 - 6CAP O11 188 3.974 -0.109 2.632 - 6CAP H80 189 4.296 -0.234 2.637 - 6CAP H81 190 4.356 -0.113 2.530 - 6CAP H82 191 4.188 -0.155 2.523 - 6CAP H83 192 4.287 0.147 2.601 - 6CAP H84 193 4.170 0.162 2.736 - 6CAP H85 194 4.127 0.089 2.574 - 6CAP H86 195 4.361 0.038 2.869 - 6CAP H87 196 4.400 -0.129 2.831 - 6CAP H88 197 4.453 0.001 2.723 - 4.33924 4.33924 4.33924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208000.0 - 197 - 1TET C1 1 3.489 1.086 2.054 - 1TET O1 2 3.368 1.078 2.038 - 1TET C2 3 3.539 1.124 2.190 - 1TET C3 4 3.453 1.135 2.302 - 1TET C4 5 3.499 1.177 2.427 - 1TET C5 6 3.634 1.203 2.452 - 1TET C6 7 3.678 1.267 2.579 - 1TET C7 8 3.801 1.232 2.642 - 1TET C8 9 3.847 1.306 2.751 - 1TET C9 10 3.770 1.407 2.813 - 1TET O2 11 3.819 1.481 2.918 - 1TET C10 12 3.775 1.604 2.949 - 1TET C11 13 3.644 1.428 2.761 - 1TET C12 14 3.603 1.368 2.642 - 1TET C13 15 3.881 1.117 2.598 - 1TET C14 16 4.011 1.131 2.557 - 1TET C15 17 4.095 1.023 2.538 - 1TET C16 18 4.043 0.900 2.546 - 1TET C17 19 3.905 0.872 2.569 - 1TET C18 20 3.821 0.981 2.602 - 1TET C19 21 3.849 0.739 2.555 - 1TET N1 22 3.738 0.731 2.461 - 1TET C20 23 3.812 0.685 2.693 - 1TET C21 24 3.722 1.187 2.340 - 1TET C22 25 3.673 1.148 2.211 - 1TET H1 26 3.349 1.105 2.292 - 1TET H2 27 3.428 1.185 2.509 - 1TET H3 28 3.944 1.281 2.793 - 1TET H4 29 3.671 1.605 2.983 - 1TET H5 30 3.773 1.660 2.856 - 1TET H6 31 3.830 1.662 3.023 - 1TET H7 32 3.570 1.497 2.799 - 1TET H8 33 3.510 1.403 2.600 - 1TET H9 34 4.049 1.233 2.555 - 1TET H10 35 4.201 1.046 2.525 - 1TET H11 36 4.119 0.823 2.535 - 1TET H12 37 3.719 0.973 2.641 - 1TET H13 38 3.926 0.673 2.514 - 1TET H14 39 3.642 0.731 2.497 - 1TET H15 40 3.723 0.734 2.735 - 1TET H16 41 3.892 0.710 2.764 - 1TET H17 42 3.794 0.578 2.694 - 1TET H18 43 3.828 1.207 2.352 - 1TET H19 44 3.744 1.147 2.129 - 2TET C23 45 3.744 0.740 2.324 - 2TET O3 46 3.852 0.749 2.258 - 2TET C24 47 3.609 0.739 2.257 - 2TET C25 48 3.492 0.787 2.315 - 2TET C26 49 3.367 0.787 2.255 - 2TET C27 50 3.356 0.733 2.125 - 2TET C28 51 3.225 0.726 2.057 - 2TET C29 52 3.100 0.693 2.117 - 2TET C30 53 2.983 0.707 2.043 - 2TET C31 54 2.989 0.762 1.914 - 2TET O4 55 2.870 0.788 1.856 - 2TET C32 56 2.853 0.785 1.713 - 2TET C33 57 3.110 0.790 1.851 - 2TET C34 58 3.224 0.773 1.923 - 2TET C35 59 3.093 0.637 2.255 - 2TET C36 60 2.995 0.677 2.350 - 2TET C37 61 2.983 0.618 2.473 - 2TET C38 62 3.066 0.515 2.507 - 2TET C39 63 3.163 0.474 2.413 - 2TET C40 64 3.183 0.532 2.287 - 2TET C41 65 3.256 0.350 2.443 - 2TET N2 66 3.381 0.352 2.369 - 2TET C42 67 3.166 0.234 2.408 - 2TET C43 68 3.467 0.678 2.065 - 2TET C44 69 3.595 0.684 2.126 - 2TET H20 70 3.500 0.843 2.408 - 2TET H21 71 3.277 0.824 2.302 - 2TET H22 72 2.889 0.687 2.094 - 2TET H23 73 2.745 0.796 1.697 - 2TET H24 74 2.875 0.688 1.669 - 2TET H25 75 2.899 0.864 1.652 - 2TET H26 76 3.119 0.818 1.746 - 2TET H27 77 3.321 0.804 1.884 - 2TET H28 78 2.926 0.760 2.335 - 2TET H29 79 2.898 0.645 2.535 - 2TET H30 80 3.059 0.466 2.603 - 2TET H31 81 3.253 0.492 2.214 - 2TET H32 82 3.280 0.350 2.549 - 2TET H33 83 3.382 0.315 2.273 - 2TET H34 84 3.067 0.245 2.452 - 2TET H35 85 3.218 0.147 2.449 - 2TET H36 86 3.154 0.216 2.301 - 2TET H37 87 3.463 0.643 1.962 - 2TET H38 88 3.682 0.650 2.072 - 3TET C45 89 3.506 0.414 2.404 - 3TET O5 90 3.499 0.488 2.501 - 3TET C46 91 3.627 0.398 2.323 - 3TET C47 92 3.747 0.423 2.380 - 3TET C48 93 3.867 0.414 2.298 - 3TET C49 94 3.869 0.376 2.166 - 3TET C50 95 3.988 0.364 2.086 - 3TET C51 96 4.023 0.248 2.006 - 3TET C52 97 4.138 0.243 1.925 - 3TET C53 98 4.223 0.349 1.914 - 3TET O6 99 4.328 0.335 1.828 - 3TET C54 100 4.443 0.421 1.858 - 3TET C55 101 4.187 0.458 1.993 - 3TET C56 102 4.072 0.471 2.071 - 3TET C57 103 3.951 0.119 2.022 - 3TET C58 104 3.892 0.065 1.911 - 3TET C59 105 3.825 -0.058 1.919 - 3TET C60 106 3.816 -0.124 2.038 - 3TET C61 107 3.853 -0.063 2.159 - 3TET C62 108 3.930 0.059 2.146 - 3TET C63 109 3.810 -0.127 2.290 - 3TET N3 110 3.808 -0.028 2.390 - 3TET C64 111 3.907 -0.239 2.331 - 3TET C65 112 3.741 0.346 2.113 - 3TET C66 113 3.621 0.352 2.196 - 3TET H39 114 3.761 0.450 2.484 - 3TET H40 115 3.960 0.439 2.347 - 3TET H41 116 4.168 0.151 1.875 - 3TET H42 117 4.529 0.410 1.791 - 3TET H43 118 4.482 0.399 1.959 - 3TET H44 119 4.412 0.526 1.847 - 3TET H45 120 4.248 0.549 1.999 - 3TET H46 121 4.053 0.569 2.115 - 3TET H47 122 3.904 0.111 1.813 - 3TET H48 123 3.783 -0.108 1.832 - 3TET H49 124 3.755 -0.214 2.044 - 3TET H50 125 3.977 0.101 2.234 - 3TET H51 126 3.709 -0.166 2.280 - 3TET H52 127 3.890 -0.015 2.450 - 3TET H53 128 3.874 -0.279 2.427 - 3TET H54 129 4.006 -0.197 2.348 - 3TET H55 130 3.915 -0.315 2.252 - 3TET H56 131 3.736 0.314 2.009 - 3TET H57 132 3.534 0.324 2.139 - 4TET C67 133 3.689 0.029 2.439 - 4TET O7 134 3.583 -0.009 2.387 - 4TET C68 135 3.689 0.125 2.548 - 4TET C69 136 3.571 0.155 2.618 - 4TET C70 137 3.577 0.243 2.723 - 4TET C71 138 3.691 0.309 2.759 - 4TET C72 139 3.680 0.401 2.873 - 4TET C73 140 3.775 0.400 2.980 - 4TET C74 141 3.759 0.494 3.080 - 4TET C75 142 3.659 0.591 3.083 - 4TET O8 143 3.644 0.668 3.197 - 4TET C76 144 3.535 0.763 3.205 - 4TET C77 145 3.569 0.590 2.978 - 4TET C78 146 3.575 0.494 2.876 - 4TET C79 147 3.889 0.299 2.995 - 4TET C80 148 4.020 0.340 3.031 - 4TET C81 149 4.123 0.249 3.054 - 4TET C82 150 4.100 0.115 3.040 - 4TET C83 151 3.973 0.071 2.999 - 4TET C84 152 3.866 0.159 2.987 - 4TET C85 153 3.954 -0.081 2.986 - 4TET N4 154 3.913 -0.099 2.845 - 4TET C86 155 3.840 -0.131 3.074 - 4TET C87 156 3.807 0.282 2.689 - 4TET C88 157 3.808 0.193 2.582 - 4TET H58 158 3.479 0.109 2.585 - 4TET H59 159 3.490 0.253 2.789 - 4TET H60 160 3.831 0.498 3.161 - 4TET H61 161 3.539 0.834 3.122 - 4TET H62 162 3.541 0.810 3.303 - 4TET H63 163 3.438 0.710 3.202 - 4TET H64 164 3.485 0.659 2.981 - 4TET H65 165 3.506 0.506 2.794 - 4TET H66 166 4.040 0.447 3.034 - 4TET H67 167 4.215 0.292 3.092 - 4TET H68 168 4.184 0.049 3.060 - 4TET H69 169 3.766 0.120 2.976 - 4TET H70 170 4.041 -0.140 3.016 - 4TET H71 171 3.818 -0.072 2.819 - 4TET H72 172 3.747 -0.109 3.021 - 4TET H73 173 3.839 -0.076 3.169 - 4TET H74 174 3.840 -0.240 3.090 - 4TET H75 175 3.900 0.327 2.724 - 4TET H76 176 3.905 0.169 2.541 - 5CAP C89 177 3.536 1.040 1.830 - 5CAP O9 178 3.582 1.084 1.953 - 5CAP H77 179 3.502 0.937 1.840 - 5CAP H78 180 3.617 1.030 1.757 - 5CAP H79 181 3.461 1.107 1.784 - 6CAP C90 182 4.212 0.026 2.656 - 6CAP C91 183 4.233 -0.121 2.700 - 6CAP C92 184 4.362 -0.125 2.787 - 6CAP C93 185 4.241 -0.205 2.573 - 6CAP O10 186 4.126 -0.162 2.785 - 6CAP C94 187 4.001 -0.125 2.751 - 6CAP O11 188 3.948 -0.127 2.639 - 6CAP H80 189 4.190 0.091 2.740 - 6CAP H81 190 4.129 0.043 2.587 - 6CAP H82 191 4.307 0.063 2.615 - 6CAP H83 192 4.389 -0.226 2.819 - 6CAP H84 193 4.356 -0.060 2.876 - 6CAP H85 194 4.442 -0.082 2.726 - 6CAP H86 195 4.237 -0.311 2.603 - 6CAP H87 196 4.153 -0.193 2.509 - 6CAP H88 197 4.337 -0.188 2.523 - 4.33529 4.33529 4.33529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212000.0 - 197 - 1TET C1 1 3.717 0.964 1.963 - 1TET O1 2 3.627 0.937 1.886 - 1TET C2 3 3.691 1.040 2.093 - 1TET C3 4 3.560 1.069 2.136 - 1TET C4 5 3.543 1.141 2.255 - 1TET C5 6 3.644 1.188 2.340 - 1TET C6 7 3.622 1.276 2.447 - 1TET C7 8 3.696 1.274 2.566 - 1TET C8 9 3.674 1.373 2.664 - 1TET C9 10 3.580 1.471 2.646 - 1TET O2 11 3.568 1.551 2.757 - 1TET C10 12 3.436 1.578 2.801 - 1TET C11 13 3.500 1.472 2.533 - 1TET C12 14 3.527 1.376 2.431 - 1TET C13 15 3.798 1.171 2.600 - 1TET C14 16 3.924 1.219 2.641 - 1TET C15 17 4.026 1.123 2.668 - 1TET C16 18 4.009 0.989 2.646 - 1TET C17 19 3.887 0.940 2.604 - 1TET C18 20 3.779 1.031 2.587 - 1TET C19 21 3.867 0.793 2.579 - 1TET N1 22 3.746 0.766 2.501 - 1TET C20 23 3.856 0.725 2.717 - 1TET C21 24 3.772 1.157 2.290 - 1TET C22 25 3.794 1.085 2.175 - 1TET H1 26 3.476 1.045 2.072 - 1TET H2 27 3.436 1.158 2.265 - 1TET H3 28 3.730 1.379 2.756 - 1TET H4 29 3.362 1.499 2.782 - 1TET H5 30 3.403 1.669 2.751 - 1TET H6 31 3.435 1.596 2.909 - 1TET H7 32 3.421 1.544 2.516 - 1TET H8 33 3.458 1.379 2.348 - 1TET H9 34 3.927 1.326 2.658 - 1TET H10 35 4.124 1.154 2.704 - 1TET H11 36 4.091 0.919 2.663 - 1TET H12 37 3.685 0.985 2.558 - 1TET H13 38 3.955 0.754 2.528 - 1TET H14 39 3.660 0.735 2.546 - 1TET H15 40 3.762 0.764 2.759 - 1TET H16 41 3.935 0.759 2.783 - 1TET H17 42 3.842 0.617 2.707 - 1TET H18 43 3.855 1.192 2.350 - 1TET H19 44 3.897 1.079 2.144 - 2TET C23 45 3.754 0.762 2.368 - 2TET O3 46 3.858 0.777 2.304 - 2TET C24 47 3.626 0.750 2.282 - 2TET C25 48 3.504 0.779 2.342 - 2TET C26 49 3.387 0.771 2.268 - 2TET C27 50 3.387 0.730 2.134 - 2TET C28 51 3.264 0.725 2.047 - 2TET C29 52 3.137 0.675 2.079 - 2TET C30 53 3.032 0.684 1.988 - 2TET C31 54 3.053 0.734 1.865 - 2TET O4 55 2.949 0.730 1.777 - 2TET C32 56 2.967 0.750 1.634 - 2TET C33 57 3.178 0.783 1.829 - 2TET C34 58 3.280 0.785 1.920 - 2TET C35 59 3.111 0.617 2.211 - 2TET C36 60 3.003 0.663 2.291 - 2TET C37 61 2.979 0.613 2.416 - 2TET C38 62 3.063 0.511 2.460 - 2TET C39 63 3.173 0.467 2.388 - 2TET C40 64 3.198 0.516 2.266 - 2TET C41 65 3.264 0.370 2.463 - 2TET N2 66 3.393 0.363 2.398 - 2TET C42 67 3.204 0.233 2.441 - 2TET C43 68 3.509 0.702 2.074 - 2TET C44 69 3.626 0.714 2.145 - 2TET H20 70 3.495 0.811 2.444 - 2TET H21 71 3.294 0.779 2.324 - 2TET H22 72 2.934 0.651 2.021 - 2TET H23 73 3.049 0.687 1.599 - 2TET H24 74 2.988 0.853 1.604 - 2TET H25 75 2.873 0.721 1.585 - 2TET H26 76 3.195 0.831 1.733 - 2TET H27 77 3.377 0.830 1.899 - 2TET H28 78 2.943 0.740 2.242 - 2TET H29 79 2.890 0.650 2.467 - 2TET H30 80 3.036 0.472 2.558 - 2TET H31 81 3.287 0.482 2.211 - 2TET H32 82 3.277 0.376 2.571 - 2TET H33 83 3.426 0.284 2.342 - 2TET H34 84 3.110 0.228 2.497 - 2TET H35 85 3.261 0.145 2.469 - 2TET H36 86 3.186 0.226 2.332 - 2TET H37 87 3.511 0.669 1.970 - 2TET H38 88 3.719 0.683 2.099 - 3TET C45 89 3.501 0.441 2.440 - 3TET O5 90 3.486 0.518 2.536 - 3TET C46 91 3.628 0.424 2.368 - 3TET C47 92 3.750 0.458 2.419 - 3TET C48 93 3.868 0.453 2.341 - 3TET C49 94 3.864 0.408 2.207 - 3TET C50 95 3.988 0.414 2.131 - 3TET C51 96 4.037 0.305 2.054 - 3TET C52 97 4.162 0.320 1.984 - 3TET C53 98 4.229 0.438 1.987 - 3TET O6 99 4.346 0.458 1.911 - 3TET C54 100 4.350 0.587 1.835 - 3TET C55 101 4.181 0.546 2.064 - 3TET C56 102 4.069 0.530 2.141 - 3TET C57 103 3.962 0.177 2.057 - 3TET C58 104 3.934 0.111 1.936 - 3TET C59 105 3.852 -0.003 1.932 - 3TET C60 106 3.829 -0.071 2.046 - 3TET C61 107 3.866 -0.015 2.171 - 3TET C62 108 3.923 0.111 2.177 - 3TET C63 109 3.827 -0.098 2.292 - 3TET N3 110 3.809 -0.023 2.413 - 3TET C64 111 3.934 -0.200 2.303 - 3TET C65 112 3.742 0.374 2.153 - 3TET C66 113 3.626 0.379 2.230 - 3TET H39 114 3.759 0.495 2.521 - 3TET H40 115 3.960 0.479 2.393 - 3TET H41 116 4.200 0.238 1.925 - 3TET H42 117 4.256 0.606 1.780 - 3TET H43 118 4.429 0.581 1.760 - 3TET H44 119 4.362 0.666 1.909 - 3TET H45 120 4.235 0.638 2.081 - 3TET H46 121 4.042 0.612 2.208 - 3TET H47 122 3.958 0.152 1.837 - 3TET H48 123 3.818 -0.047 1.840 - 3TET H49 124 3.781 -0.168 2.034 - 3TET H50 125 3.944 0.147 2.277 - 3TET H51 126 3.736 -0.155 2.275 - 3TET H52 127 3.881 -0.022 2.485 - 3TET H53 128 3.907 -0.267 2.385 - 3TET H54 129 4.028 -0.150 2.331 - 3TET H55 130 3.956 -0.262 2.215 - 3TET H56 131 3.737 0.347 2.048 - 3TET H57 132 3.532 0.352 2.182 - 4TET C67 133 3.699 0.051 2.441 - 4TET O7 134 3.599 0.045 2.369 - 4TET C68 135 3.690 0.134 2.558 - 4TET C69 136 3.567 0.167 2.619 - 4TET C70 137 3.560 0.252 2.729 - 4TET C71 138 3.675 0.287 2.796 - 4TET C72 139 3.672 0.376 2.914 - 4TET C73 140 3.756 0.349 3.027 - 4TET C74 141 3.751 0.445 3.128 - 4TET C75 142 3.665 0.559 3.129 - 4TET O8 143 3.668 0.650 3.235 - 4TET C76 144 3.537 0.685 3.283 - 4TET C77 145 3.576 0.577 3.017 - 4TET C78 146 3.582 0.488 2.909 - 4TET C79 147 3.848 0.236 3.051 - 4TET C80 148 3.964 0.255 3.119 - 4TET C81 149 4.053 0.150 3.138 - 4TET C82 150 4.025 0.016 3.097 - 4TET C83 151 3.910 -0.006 3.026 - 4TET C84 152 3.818 0.104 3.005 - 4TET C85 153 3.876 -0.153 2.979 - 4TET N4 154 3.871 -0.167 2.834 - 4TET C86 155 3.742 -0.207 3.039 - 4TET C87 156 3.795 0.244 2.746 - 4TET C88 157 3.804 0.181 2.625 - 4TET H58 158 3.475 0.122 2.585 - 4TET H59 159 3.459 0.270 2.765 - 4TET H60 160 3.810 0.433 3.218 - 4TET H61 161 3.542 0.704 3.390 - 4TET H62 162 3.459 0.612 3.258 - 4TET H63 163 3.513 0.782 3.240 - 4TET H64 164 3.515 0.666 3.009 - 4TET H65 165 3.517 0.506 2.824 - 4TET H66 166 3.988 0.353 3.158 - 4TET H67 167 4.144 0.157 3.195 - 4TET H68 168 4.099 -0.062 3.113 - 4TET H69 169 3.728 0.083 2.948 - 4TET H70 170 3.956 -0.220 3.013 - 4TET H71 171 3.791 -0.124 2.788 - 4TET H72 172 3.660 -0.152 2.991 - 4TET H73 173 3.734 -0.185 3.145 - 4TET H74 174 3.725 -0.312 3.015 - 4TET H75 175 3.889 0.279 2.786 - 4TET H76 176 3.900 0.153 2.579 - 5CAP C89 177 3.868 0.836 1.838 - 5CAP O9 178 3.847 0.925 1.950 - 5CAP H77 179 3.817 0.739 1.845 - 5CAP H78 180 3.972 0.805 1.851 - 5CAP H79 181 3.856 0.887 1.741 - 6CAP C90 182 4.231 0.050 2.742 - 6CAP C91 183 4.221 -0.108 2.744 - 6CAP C92 184 4.336 -0.170 2.827 - 6CAP C93 185 4.249 -0.154 2.600 - 6CAP O10 186 4.104 -0.149 2.813 - 6CAP C94 187 3.982 -0.144 2.757 - 6CAP O11 188 3.959 -0.105 2.643 - 6CAP H80 189 4.316 0.087 2.685 - 6CAP H81 190 4.243 0.084 2.844 - 6CAP H82 191 4.141 0.098 2.702 - 6CAP H83 192 4.330 -0.131 2.929 - 6CAP H84 193 4.436 -0.154 2.784 - 6CAP H85 194 4.320 -0.278 2.836 - 6CAP H86 195 4.176 -0.109 2.532 - 6CAP H87 196 4.349 -0.120 2.571 - 6CAP H88 197 4.240 -0.262 2.592 - 4.34413 4.34413 4.34413 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228000.0 - 197 - 1TET C1 1 3.842 1.688 2.670 - 1TET O1 2 3.874 1.761 2.760 - 1TET C2 3 3.784 1.554 2.705 - 1TET C3 4 3.732 1.468 2.607 - 1TET C4 5 3.674 1.347 2.626 - 1TET C5 6 3.668 1.300 2.758 - 1TET C6 7 3.617 1.162 2.777 - 1TET C7 8 3.676 1.041 2.722 - 1TET C8 9 3.618 0.919 2.761 - 1TET C9 10 3.501 0.905 2.841 - 1TET O2 11 3.436 0.786 2.871 - 1TET C10 12 3.433 0.688 2.767 - 1TET C11 13 3.453 1.025 2.896 - 1TET C12 14 3.510 1.151 2.872 - 1TET C13 15 3.792 1.046 2.631 - 1TET C14 16 3.908 1.119 2.657 - 1TET C15 17 4.019 1.106 2.579 - 1TET C16 18 4.015 1.036 2.458 - 1TET C17 19 3.901 0.958 2.432 - 1TET C18 20 3.792 0.961 2.518 - 1TET C19 21 3.910 0.863 2.314 - 1TET N1 22 3.783 0.819 2.253 - 1TET C20 23 3.995 0.740 2.350 - 1TET C21 24 3.715 1.381 2.859 - 1TET C22 25 3.775 1.507 2.831 - 1TET H1 26 3.737 1.498 2.502 - 1TET H2 27 3.646 1.291 2.538 - 1TET H3 28 3.657 0.823 2.725 - 1TET H4 29 3.370 0.601 2.786 - 1TET H5 30 3.533 0.647 2.748 - 1TET H6 31 3.392 0.733 2.677 - 1TET H7 32 3.368 1.015 2.964 - 1TET H8 33 3.468 1.238 2.924 - 1TET H9 34 3.903 1.179 2.747 - 1TET H10 35 4.098 1.175 2.607 - 1TET H11 36 4.106 1.027 2.400 - 1TET H12 37 3.711 0.892 2.498 - 1TET H13 38 3.962 0.915 2.232 - 1TET H14 39 3.700 0.817 2.312 - 1TET H15 40 4.102 0.764 2.356 - 1TET H16 41 3.985 0.659 2.276 - 1TET H17 42 3.959 0.701 2.446 - 1TET H18 43 3.707 1.357 2.964 - 1TET H19 44 3.819 1.562 2.914 - 2TET C23 45 3.774 0.779 2.123 - 2TET O3 46 3.873 0.768 2.056 - 2TET C24 47 3.641 0.746 2.066 - 2TET C25 48 3.632 0.647 1.965 - 2TET C26 49 3.502 0.614 1.910 - 2TET C27 50 3.388 0.677 1.943 - 2TET C28 51 3.262 0.644 1.867 - 2TET C29 52 3.132 0.626 1.928 - 2TET C30 53 3.027 0.602 1.843 - 2TET C31 54 3.040 0.594 1.707 - 2TET O4 55 2.918 0.569 1.643 - 2TET C32 56 2.934 0.504 1.510 - 2TET C33 57 3.161 0.613 1.649 - 2TET C34 58 3.272 0.630 1.731 - 2TET C35 59 3.111 0.633 2.079 - 2TET C36 60 3.002 0.706 2.126 - 2TET C37 61 2.992 0.732 2.268 - 2TET C38 62 3.083 0.670 2.350 - 2TET C39 63 3.181 0.584 2.307 - 2TET C40 64 3.201 0.571 2.170 - 2TET C41 65 3.266 0.514 2.410 - 2TET N2 66 3.400 0.468 2.359 - 2TET C42 67 3.188 0.397 2.467 - 2TET C43 68 3.398 0.783 2.040 - 2TET C44 69 3.522 0.811 2.103 - 2TET H20 70 3.721 0.599 1.924 - 2TET H21 71 3.503 0.536 1.834 - 2TET H22 72 2.927 0.596 1.882 - 2TET H23 73 3.017 0.433 1.506 - 2TET H24 74 2.942 0.586 1.438 - 2TET H25 75 2.840 0.451 1.493 - 2TET H26 76 3.169 0.609 1.541 - 2TET H27 77 3.367 0.629 1.679 - 2TET H28 78 2.930 0.753 2.060 - 2TET H29 79 2.924 0.805 2.308 - 2TET H30 80 3.064 0.665 2.457 - 2TET H31 81 3.288 0.520 2.130 - 2TET H32 82 3.279 0.584 2.492 - 2TET H33 83 3.420 0.369 2.341 - 2TET H34 84 3.252 0.346 2.539 - 2TET H35 85 3.154 0.325 2.391 - 2TET H36 86 3.100 0.432 2.520 - 2TET H37 87 3.309 0.844 2.055 - 2TET H38 88 3.518 0.893 2.174 - 3TET C45 89 3.513 0.543 2.378 - 3TET O5 90 3.509 0.649 2.439 - 3TET C46 91 3.638 0.481 2.336 - 3TET C47 92 3.762 0.484 2.417 - 3TET C48 93 3.877 0.428 2.364 - 3TET C49 94 3.886 0.367 2.239 - 3TET C50 95 4.010 0.304 2.187 - 3TET C51 96 4.010 0.185 2.118 - 3TET C52 97 4.128 0.145 2.058 - 3TET C53 98 4.250 0.211 2.078 - 3TET O6 99 4.364 0.160 2.023 - 3TET C54 100 4.429 0.265 1.945 - 3TET C55 101 4.247 0.334 2.147 - 3TET C56 102 4.125 0.383 2.200 - 3TET C57 103 3.883 0.102 2.084 - 3TET C58 104 3.843 0.089 1.952 - 3TET C59 105 3.722 0.032 1.917 - 3TET C60 106 3.626 -0.002 2.021 - 3TET C61 107 3.662 0.008 2.160 - 3TET C62 108 3.789 0.063 2.186 - 3TET C63 109 3.575 -0.039 2.276 - 3TET N3 110 3.601 0.028 2.399 - 3TET C64 111 3.604 -0.191 2.285 - 3TET C65 112 3.767 0.374 2.165 - 3TET C66 113 3.645 0.421 2.210 - 3TET H39 114 3.759 0.533 2.513 - 3TET H40 115 3.962 0.424 2.433 - 3TET H41 116 4.126 0.047 2.012 - 3TET H42 117 4.452 0.242 1.841 - 3TET H43 118 4.523 0.298 1.990 - 3TET H44 119 4.360 0.349 1.934 - 3TET H45 120 4.329 0.404 2.156 - 3TET H46 121 4.124 0.476 2.256 - 3TET H47 122 3.918 0.109 1.877 - 3TET H48 123 3.687 0.012 1.816 - 3TET H49 124 3.532 -0.047 1.989 - 3TET H50 125 3.823 0.072 2.288 - 3TET H51 126 3.469 -0.031 2.248 - 3TET H52 127 3.684 -0.005 2.445 - 3TET H53 128 3.584 -0.246 2.193 - 3TET H54 129 3.550 -0.226 2.374 - 3TET H55 130 3.710 -0.217 2.303 - 3TET H56 131 3.766 0.340 2.062 - 3TET H57 132 3.562 0.401 2.143 - 4TET C67 133 3.520 0.116 2.471 - 4TET O7 134 3.409 0.130 2.422 - 4TET C68 135 3.566 0.185 2.596 - 4TET C69 136 3.477 0.206 2.701 - 4TET C70 137 3.523 0.281 2.813 - 4TET C71 138 3.658 0.315 2.829 - 4TET C72 139 3.700 0.377 2.955 - 4TET C73 140 3.818 0.333 3.028 - 4TET C74 141 3.850 0.394 3.154 - 4TET C75 142 3.761 0.486 3.218 - 4TET O8 143 3.792 0.547 3.338 - 4TET C76 144 3.917 0.512 3.408 - 4TET C77 145 3.643 0.524 3.145 - 4TET C78 146 3.613 0.471 3.018 - 4TET C79 147 3.920 0.231 2.979 - 4TET C80 148 4.050 0.277 2.955 - 4TET C81 149 4.153 0.189 2.914 - 4TET C82 150 4.123 0.054 2.892 - 4TET C83 151 3.990 0.010 2.912 - 4TET C84 152 3.890 0.101 2.950 - 4TET C85 153 3.954 -0.129 2.867 - 4TET N4 154 3.872 -0.115 2.752 - 4TET C86 155 3.874 -0.202 2.981 - 4TET C87 156 3.746 0.289 2.726 - 4TET C88 157 3.700 0.223 2.606 - 4TET H58 158 3.375 0.169 2.705 - 4TET H59 159 3.456 0.309 2.894 - 4TET H60 160 3.948 0.368 3.193 - 4TET H61 161 4.012 0.552 3.375 - 4TET H62 162 3.919 0.403 3.417 - 4TET H63 163 3.910 0.545 3.511 - 4TET H64 164 3.567 0.594 3.177 - 4TET H65 165 3.526 0.506 2.963 - 4TET H66 166 4.079 0.379 2.976 - 4TET H67 167 4.254 0.222 2.891 - 4TET H68 168 4.203 -0.012 2.860 - 4TET H69 169 3.784 0.076 2.962 - 4TET H70 170 4.046 -0.185 2.847 - 4TET H71 171 3.778 -0.079 2.766 - 4TET H72 172 3.779 -0.152 2.999 - 4TET H73 173 3.934 -0.190 3.071 - 4TET H74 174 3.852 -0.303 2.948 - 4TET H75 175 3.850 0.320 2.729 - 4TET H76 176 3.763 0.203 2.521 - 5CAP C89 177 3.937 1.838 2.510 - 5CAP O9 178 3.858 1.719 2.542 - 5CAP H77 179 3.902 1.920 2.572 - 5CAP H78 180 3.934 1.877 2.408 - 5CAP H79 181 4.044 1.820 2.528 - 6CAP C90 182 4.106 0.120 2.521 - 6CAP C91 183 4.135 -0.029 2.513 - 6CAP C92 184 4.279 -0.053 2.553 - 6CAP C93 185 4.114 -0.087 2.368 - 6CAP O10 186 4.056 -0.096 2.612 - 6CAP C94 187 3.923 -0.082 2.629 - 6CAP O11 188 3.844 -0.057 2.540 - 6CAP H80 189 4.177 0.171 2.454 - 6CAP H81 190 4.120 0.158 2.623 - 6CAP H82 191 4.008 0.156 2.489 - 6CAP H83 192 4.353 -0.003 2.490 - 6CAP H84 193 4.303 -0.159 2.538 - 6CAP H85 194 4.295 -0.022 2.657 - 6CAP H86 195 4.012 -0.069 2.331 - 6CAP H87 196 4.178 -0.028 2.301 - 6CAP H88 197 4.151 -0.190 2.372 - 4.34911 4.34911 4.34911 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238000.0 - 197 - 1TET C1 1 3.804 1.002 2.017 - 1TET O1 2 3.706 0.996 1.942 - 1TET C2 3 3.784 1.037 2.158 - 1TET C3 4 3.663 1.065 2.217 - 1TET C4 5 3.650 1.093 2.356 - 1TET C5 6 3.762 1.095 2.439 - 1TET C6 7 3.743 1.114 2.582 - 1TET C7 8 3.789 1.028 2.686 - 1TET C8 9 3.770 1.063 2.819 - 1TET C9 10 3.702 1.180 2.856 - 1TET O2 11 3.684 1.210 2.991 - 1TET C10 12 3.635 1.336 3.042 - 1TET C11 13 3.660 1.265 2.753 - 1TET C12 14 3.687 1.240 2.621 - 1TET C13 15 3.869 0.913 2.655 - 1TET C14 16 3.994 0.902 2.708 - 1TET C15 17 4.069 0.784 2.688 - 1TET C16 18 4.013 0.676 2.618 - 1TET C17 19 3.882 0.691 2.556 - 1TET C18 20 3.810 0.804 2.588 - 1TET C19 21 3.821 0.581 2.473 - 1TET N1 22 3.712 0.629 2.386 - 1TET C20 23 3.765 0.474 2.565 - 1TET C21 24 3.886 1.070 2.377 - 1TET C22 25 3.896 1.045 2.240 - 1TET H1 26 3.579 1.050 2.150 - 1TET H2 27 3.549 1.101 2.397 - 1TET H3 28 3.798 0.995 2.899 - 1TET H4 29 3.690 1.416 2.993 - 1TET H5 30 3.637 1.344 3.151 - 1TET H6 31 3.529 1.340 3.014 - 1TET H7 32 3.615 1.358 2.788 - 1TET H8 33 3.662 1.316 2.548 - 1TET H9 34 4.031 0.981 2.772 - 1TET H10 35 4.167 0.774 2.733 - 1TET H11 36 4.078 0.590 2.602 - 1TET H12 37 3.706 0.812 2.557 - 1TET H13 38 3.897 0.537 2.409 - 1TET H14 39 3.620 0.593 2.411 - 1TET H15 40 3.695 0.528 2.629 - 1TET H16 41 3.850 0.445 2.628 - 1TET H17 42 3.725 0.388 2.511 - 1TET H18 43 3.978 1.069 2.434 - 1TET H19 44 3.998 1.033 2.206 - 2TET C23 45 3.724 0.686 2.262 - 2TET O3 46 3.837 0.710 2.212 - 2TET C24 47 3.599 0.734 2.199 - 2TET C25 48 3.490 0.794 2.276 - 2TET C26 49 3.379 0.843 2.214 - 2TET C27 50 3.367 0.845 2.075 - 2TET C28 51 3.241 0.900 2.004 - 2TET C29 52 3.112 0.861 2.049 - 2TET C30 53 2.998 0.917 1.994 - 2TET C31 54 3.007 1.017 1.892 - 2TET O4 55 2.884 1.061 1.846 - 2TET C32 56 2.886 1.169 1.752 - 2TET C33 57 3.131 1.060 1.857 - 2TET C34 58 3.250 1.002 1.905 - 2TET C35 59 3.094 0.757 2.153 - 2TET C36 60 3.047 0.783 2.283 - 2TET C37 61 3.030 0.683 2.379 - 2TET C38 62 3.056 0.552 2.344 - 2TET C39 63 3.108 0.518 2.222 - 2TET C40 64 3.126 0.626 2.129 - 2TET C41 65 3.130 0.377 2.180 - 2TET N2 66 3.278 0.366 2.155 - 2TET C42 67 3.058 0.340 2.054 - 2TET C43 68 3.472 0.795 2.002 - 2TET C44 69 3.585 0.736 2.064 - 2TET H20 70 3.502 0.802 2.384 - 2TET H21 71 3.301 0.888 2.274 - 2TET H22 72 2.897 0.884 2.018 - 2TET H23 73 2.913 1.268 1.790 - 2TET H24 74 2.797 1.175 1.688 - 2TET H25 75 2.951 1.142 1.668 - 2TET H26 76 3.142 1.131 1.775 - 2TET H27 77 3.345 1.029 1.861 - 2TET H28 78 3.025 0.888 2.297 - 2TET H29 79 2.982 0.715 2.471 - 2TET H30 80 3.029 0.468 2.408 - 2TET H31 81 3.161 0.599 2.030 - 2TET H32 82 3.096 0.312 2.261 - 2TET H33 83 3.316 0.430 2.085 - 2TET H34 84 3.108 0.386 1.969 - 2TET H35 85 2.954 0.370 2.046 - 2TET H36 86 3.057 0.234 2.030 - 2TET H37 87 3.470 0.797 1.894 - 2TET H38 88 3.666 0.714 1.996 - 3TET C45 89 3.361 0.296 2.245 - 3TET O5 90 3.309 0.219 2.332 - 3TET C46 91 3.505 0.291 2.225 - 3TET C47 92 3.591 0.228 2.315 - 3TET C48 93 3.722 0.218 2.281 - 3TET C49 94 3.783 0.286 2.176 - 3TET C50 95 3.933 0.279 2.137 - 3TET C51 96 4.013 0.162 2.151 - 3TET C52 97 4.149 0.163 2.124 - 3TET C53 98 4.216 0.281 2.094 - 3TET O6 99 4.355 0.280 2.085 - 3TET C54 100 4.415 0.376 1.997 - 3TET C55 101 4.138 0.396 2.087 - 3TET C56 102 4.000 0.395 2.104 - 3TET C57 103 3.956 0.034 2.188 - 3TET C58 104 3.852 -0.034 2.123 - 3TET C59 105 3.790 -0.143 2.175 - 3TET C60 106 3.846 -0.209 2.280 - 3TET C61 107 3.953 -0.152 2.347 - 3TET C62 108 4.006 -0.028 2.299 - 3TET C63 109 4.006 -0.216 2.476 - 3TET N3 110 3.944 -0.138 2.578 - 3TET C64 111 4.161 -0.231 2.489 - 3TET C65 112 3.698 0.360 2.097 - 3TET C66 113 3.563 0.356 2.119 - 3TET H39 114 3.551 0.181 2.403 - 3TET H40 115 3.778 0.147 2.341 - 3TET H41 116 4.201 0.067 2.134 - 3TET H42 117 4.522 0.356 1.987 - 3TET H43 118 4.411 0.470 2.052 - 3TET H44 119 4.360 0.374 1.903 - 3TET H45 120 4.190 0.489 2.068 - 3TET H46 121 3.937 0.482 2.089 - 3TET H47 122 3.819 -0.001 2.026 - 3TET H48 123 3.709 -0.185 2.117 - 3TET H49 124 3.804 -0.301 2.322 - 3TET H50 125 4.086 0.014 2.359 - 3TET H51 126 3.969 -0.318 2.488 - 3TET H52 127 3.976 -0.041 2.584 - 3TET H53 128 4.202 -0.131 2.505 - 3TET H54 129 4.201 -0.263 2.392 - 3TET H55 130 4.199 -0.294 2.569 - 3TET H56 131 3.735 0.412 2.009 - 3TET H57 132 3.510 0.415 2.045 - 4TET C67 133 3.842 -0.173 2.659 - 4TET O7 134 3.837 -0.286 2.697 - 4TET C68 135 3.755 -0.082 2.737 - 4TET C69 136 3.694 -0.125 2.857 - 4TET C70 137 3.615 -0.026 2.924 - 4TET C71 138 3.607 0.110 2.880 - 4TET C72 139 3.519 0.200 2.955 - 4TET C73 140 3.552 0.338 2.995 - 4TET C74 141 3.453 0.409 3.059 - 4TET C75 142 3.328 0.361 3.087 - 4TET O8 143 3.235 0.438 3.152 - 4TET C76 144 3.282 0.517 3.260 - 4TET C77 145 3.300 0.225 3.059 - 4TET C78 146 3.390 0.147 2.996 - 4TET C79 147 3.683 0.405 2.966 - 4TET C80 148 3.687 0.541 2.930 - 4TET C81 149 3.806 0.603 2.901 - 4TET C82 150 3.932 0.534 2.912 - 4TET C83 151 3.931 0.393 2.935 - 4TET C84 152 3.805 0.330 2.966 - 4TET C85 153 4.062 0.314 2.928 - 4TET N4 154 4.044 0.197 2.835 - 4TET C86 155 4.091 0.263 3.072 - 4TET C87 156 3.671 0.151 2.762 - 4TET C88 157 3.745 0.057 2.690 - 4TET H58 158 3.719 -0.224 2.896 - 4TET H59 159 3.564 -0.060 3.012 - 4TET H60 160 3.473 0.511 3.089 - 4TET H61 161 3.339 0.601 3.221 - 4TET H62 162 3.343 0.463 3.334 - 4TET H63 163 3.203 0.563 3.318 - 4TET H64 164 3.202 0.185 3.086 - 4TET H65 165 3.365 0.044 2.973 - 4TET H66 166 3.599 0.602 2.911 - 4TET H67 167 3.804 0.709 2.880 - 4TET H68 168 4.025 0.587 2.900 - 4TET H69 169 3.804 0.228 3.000 - 4TET H70 170 4.141 0.381 2.894 - 4TET H71 171 3.963 0.137 2.846 - 4TET H72 172 4.194 0.223 3.070 - 4TET H73 173 4.024 0.180 3.094 - 4TET H74 174 4.081 0.343 3.146 - 4TET H75 175 3.658 0.254 2.731 - 4TET H76 176 3.790 0.096 2.600 - 5CAP C89 177 3.947 0.881 1.875 - 5CAP O9 178 3.932 0.967 1.984 - 5CAP H77 179 3.934 0.936 1.782 - 5CAP H78 180 3.875 0.798 1.873 - 5CAP H79 181 4.048 0.837 1.881 - 6CAP C90 182 4.366 0.422 2.584 - 6CAP C91 183 4.281 0.292 2.568 - 6CAP C92 184 4.371 0.168 2.551 - 6CAP C93 185 4.194 0.312 2.447 - 6CAP O10 186 4.213 0.289 2.696 - 6CAP C94 187 4.101 0.203 2.712 - 6CAP O11 188 4.057 0.120 2.633 - 6CAP H80 189 4.425 0.432 2.492 - 6CAP H81 190 4.438 0.416 2.666 - 6CAP H82 191 4.310 0.516 2.590 - 6CAP H83 192 4.447 0.177 2.472 - 6CAP H84 193 4.305 0.084 2.523 - 6CAP H85 194 4.429 0.143 2.641 - 6CAP H86 195 4.147 0.218 2.417 - 6CAP H87 196 4.110 0.381 2.464 - 6CAP H88 197 4.257 0.350 2.367 - 4.33900 4.33900 4.33900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240000.0 - 197 - 1TET C1 1 3.750 1.075 2.010 - 1TET O1 2 3.653 1.037 1.939 - 1TET C2 3 3.715 1.132 2.144 - 1TET C3 4 3.582 1.159 2.183 - 1TET C4 5 3.546 1.208 2.308 - 1TET C5 6 3.645 1.257 2.400 - 1TET C6 7 3.612 1.320 2.526 - 1TET C7 8 3.674 1.282 2.647 - 1TET C8 9 3.631 1.347 2.762 - 1TET C9 10 3.534 1.444 2.764 - 1TET O2 11 3.511 1.503 2.884 - 1TET C10 12 3.417 1.605 2.898 - 1TET C11 13 3.471 1.477 2.638 - 1TET C12 14 3.507 1.423 2.522 - 1TET C13 15 3.773 1.171 2.662 - 1TET C14 16 3.898 1.198 2.717 - 1TET C15 17 4.000 1.109 2.718 - 1TET C16 18 3.980 0.984 2.659 - 1TET C17 19 3.853 0.941 2.608 - 1TET C18 20 3.754 1.042 2.606 - 1TET C19 21 3.844 0.797 2.557 - 1TET N1 22 3.725 0.786 2.476 - 1TET C20 23 3.838 0.714 2.685 - 1TET C21 24 3.779 1.240 2.354 - 1TET C22 25 3.815 1.175 2.233 - 1TET H1 26 3.498 1.137 2.118 - 1TET H2 27 3.442 1.206 2.342 - 1TET H3 28 3.677 1.317 2.855 - 1TET H4 29 3.451 1.696 2.847 - 1TET H5 30 3.397 1.626 3.003 - 1TET H6 31 3.320 1.576 2.854 - 1TET H7 32 3.400 1.560 2.634 - 1TET H8 33 3.460 1.451 2.427 - 1TET H9 34 3.916 1.304 2.734 - 1TET H10 35 4.101 1.133 2.750 - 1TET H11 36 4.062 0.912 2.662 - 1TET H12 37 3.656 1.016 2.569 - 1TET H13 38 3.933 0.769 2.500 - 1TET H14 39 3.634 0.756 2.511 - 1TET H15 40 3.922 0.706 2.757 - 1TET H16 41 3.823 0.610 2.652 - 1TET H17 42 3.748 0.733 2.745 - 1TET H18 43 3.857 1.272 2.423 - 1TET H19 44 3.923 1.168 2.222 - 2TET C23 45 3.722 0.785 2.336 - 2TET O3 46 3.815 0.827 2.271 - 2TET C24 47 3.601 0.752 2.261 - 2TET C25 48 3.468 0.777 2.308 - 2TET C26 49 3.357 0.748 2.235 - 2TET C27 50 3.374 0.712 2.098 - 2TET C28 51 3.254 0.714 2.012 - 2TET C29 52 3.124 0.660 2.047 - 2TET C30 53 3.022 0.691 1.959 - 2TET C31 54 3.039 0.756 1.840 - 2TET O4 55 2.920 0.763 1.765 - 2TET C32 56 2.925 0.815 1.629 - 2TET C33 57 3.162 0.800 1.800 - 2TET C34 58 3.268 0.777 1.890 - 2TET C35 59 3.092 0.590 2.175 - 2TET C36 60 2.979 0.624 2.248 - 2TET C37 61 2.947 0.553 2.358 - 2TET C38 62 3.035 0.465 2.421 - 2TET C39 63 3.151 0.432 2.354 - 2TET C40 64 3.178 0.500 2.235 - 2TET C41 65 3.245 0.325 2.407 - 2TET N2 66 3.377 0.334 2.350 - 2TET C42 67 3.193 0.187 2.355 - 2TET C43 68 3.502 0.691 2.049 - 2TET C44 69 3.617 0.709 2.127 - 2TET H20 70 3.448 0.821 2.405 - 2TET H21 71 3.260 0.762 2.283 - 2TET H22 72 2.925 0.647 1.983 - 2TET H23 73 2.969 0.736 1.568 - 2TET H24 74 2.988 0.906 1.623 - 2TET H25 75 2.826 0.839 1.591 - 2TET H26 76 3.183 0.850 1.705 - 2TET H27 77 3.367 0.812 1.860 - 2TET H28 78 2.912 0.704 2.219 - 2TET H29 79 2.846 0.561 2.398 - 2TET H30 80 3.004 0.415 2.513 - 2TET H31 81 3.271 0.479 2.183 - 2TET H32 82 3.249 0.328 2.515 - 2TET H33 83 3.384 0.270 2.271 - 2TET H34 84 3.087 0.180 2.380 - 2TET H35 85 3.250 0.109 2.407 - 2TET H36 86 3.203 0.177 2.246 - 2TET H37 87 3.514 0.656 1.948 - 2TET H38 88 3.715 0.692 2.085 - 3TET C45 89 3.482 0.409 2.398 - 3TET O5 90 3.455 0.475 2.498 - 3TET C46 91 3.612 0.412 2.323 - 3TET C47 92 3.732 0.444 2.395 - 3TET C48 93 3.856 0.440 2.333 - 3TET C49 94 3.866 0.407 2.193 - 3TET C50 95 3.988 0.420 2.118 - 3TET C51 96 4.042 0.316 2.045 - 3TET C52 97 4.160 0.337 1.981 - 3TET C53 98 4.220 0.461 1.964 - 3TET O6 99 4.331 0.479 1.877 - 3TET C54 100 4.415 0.367 1.841 - 3TET C55 101 4.159 0.568 2.024 - 3TET C56 102 4.043 0.546 2.100 - 3TET C57 103 3.983 0.179 2.055 - 3TET C58 104 3.968 0.104 1.936 - 3TET C59 105 3.919 -0.027 1.934 - 3TET C60 106 3.876 -0.078 2.055 - 3TET C61 107 3.885 -0.010 2.177 - 3TET C62 108 3.943 0.117 2.173 - 3TET C63 109 3.833 -0.076 2.303 - 3TET N3 110 3.814 0.013 2.418 - 3TET C64 111 3.935 -0.183 2.348 - 3TET C65 112 3.749 0.368 2.126 - 3TET C66 113 3.626 0.364 2.191 - 3TET H39 114 3.724 0.462 2.502 - 3TET H40 115 3.946 0.467 2.390 - 3TET H41 116 4.205 0.255 1.927 - 3TET H42 117 4.419 0.292 1.920 - 3TET H43 118 4.518 0.401 1.825 - 3TET H44 119 4.375 0.317 1.754 - 3TET H45 120 4.199 0.667 2.004 - 3TET H46 121 4.008 0.634 2.154 - 3TET H47 122 3.999 0.149 1.842 - 3TET H48 123 3.915 -0.069 1.834 - 3TET H49 124 3.834 -0.179 2.058 - 3TET H50 125 3.962 0.168 2.268 - 3TET H51 126 3.737 -0.118 2.274 - 3TET H52 127 3.884 0.010 2.492 - 3TET H53 128 4.032 -0.139 2.367 - 3TET H54 129 3.941 -0.266 2.277 - 3TET H55 130 3.902 -0.232 2.440 - 3TET H56 131 3.762 0.342 2.022 - 3TET H57 132 3.540 0.332 2.133 - 4TET C67 133 3.716 0.101 2.441 - 4TET O7 134 3.626 0.111 2.360 - 4TET C68 135 3.722 0.175 2.572 - 4TET C69 136 3.598 0.214 2.626 - 4TET C70 137 3.597 0.291 2.744 - 4TET C71 138 3.713 0.330 2.815 - 4TET C72 139 3.704 0.410 2.934 - 4TET C73 140 3.778 0.385 3.055 - 4TET C74 141 3.749 0.470 3.166 - 4TET C75 142 3.665 0.576 3.159 - 4TET O8 143 3.638 0.634 3.278 - 4TET C76 144 3.558 0.749 3.290 - 4TET C77 145 3.596 0.606 3.041 - 4TET C78 146 3.614 0.519 2.928 - 4TET C79 147 3.875 0.269 3.071 - 4TET C80 148 3.997 0.291 3.139 - 4TET C81 149 4.089 0.186 3.155 - 4TET C82 150 4.070 0.061 3.094 - 4TET C83 151 3.944 0.036 3.024 - 4TET C84 152 3.851 0.142 3.020 - 4TET C85 153 3.904 -0.104 2.971 - 4TET N4 154 3.891 -0.105 2.824 - 4TET C86 155 3.781 -0.158 3.038 - 4TET C87 156 3.835 0.293 2.755 - 4TET C88 157 3.841 0.223 2.633 - 4TET H58 158 3.504 0.187 2.578 - 4TET H59 159 3.499 0.326 2.773 - 4TET H60 160 3.797 0.446 3.260 - 4TET H61 161 3.530 0.765 3.395 - 4TET H62 162 3.459 0.732 3.248 - 4TET H63 163 3.605 0.831 3.236 - 4TET H64 164 3.525 0.688 3.037 - 4TET H65 165 3.557 0.543 2.839 - 4TET H66 166 4.008 0.382 3.197 - 4TET H67 167 4.168 0.208 3.226 - 4TET H68 168 4.145 -0.016 3.096 - 4TET H69 169 3.750 0.125 2.986 - 4TET H70 170 3.992 -0.168 2.991 - 4TET H71 171 3.818 -0.051 2.778 - 4TET H72 172 3.691 -0.112 2.996 - 4TET H73 173 3.771 -0.138 3.145 - 4TET H74 174 3.766 -0.265 3.021 - 4TET H75 175 3.929 0.322 2.800 - 4TET H76 176 3.936 0.188 2.594 - 5CAP C89 177 3.901 1.020 1.839 - 5CAP O9 178 3.879 1.077 1.969 - 5CAP H77 179 3.858 0.921 1.826 - 5CAP H78 180 4.009 1.008 1.826 - 5CAP H79 181 3.858 1.086 1.764 - 6CAP C90 182 4.150 -0.366 2.606 - 6CAP C91 183 4.206 -0.261 2.705 - 6CAP C92 184 4.284 -0.150 2.628 - 6CAP C93 185 4.298 -0.339 2.794 - 6CAP O10 186 4.105 -0.209 2.797 - 6CAP C94 187 4.003 -0.132 2.746 - 6CAP O11 188 3.989 -0.091 2.628 - 6CAP H80 189 4.066 -0.326 2.549 - 6CAP H81 190 4.122 -0.456 2.661 - 6CAP H82 191 4.230 -0.401 2.540 - 6CAP H83 192 4.320 -0.074 2.697 - 6CAP H84 193 4.222 -0.103 2.550 - 6CAP H85 194 4.366 -0.192 2.569 - 6CAP H86 195 4.370 -0.392 2.729 - 6CAP H87 196 4.357 -0.275 2.859 - 6CAP H88 197 4.245 -0.417 2.848 - 4.33607 4.33607 4.33607 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242000.0 - 197 - 1TET C1 1 4.202 1.520 2.230 - 1TET O1 2 4.265 1.626 2.235 - 1TET C2 3 4.092 1.500 2.329 - 1TET C3 4 4.002 1.393 2.311 - 1TET C4 5 3.897 1.367 2.402 - 1TET C5 6 3.884 1.443 2.517 - 1TET C6 7 3.789 1.416 2.622 - 1TET C7 8 3.787 1.292 2.694 - 1TET C8 9 3.689 1.265 2.793 - 1TET C9 10 3.578 1.353 2.805 - 1TET O2 11 3.475 1.306 2.888 - 1TET C10 12 3.359 1.383 2.911 - 1TET C11 13 3.582 1.473 2.738 - 1TET C12 14 3.689 1.511 2.659 - 1TET C13 15 3.883 1.177 2.680 - 1TET C14 16 4.025 1.200 2.684 - 1TET C15 17 4.118 1.097 2.672 - 1TET C16 18 4.078 0.968 2.649 - 1TET C17 19 3.944 0.941 2.646 - 1TET C18 20 3.849 1.039 2.661 - 1TET C19 21 3.903 0.791 2.649 - 1TET N1 22 3.783 0.774 2.572 - 1TET C20 23 3.865 0.745 2.786 - 1TET C21 24 3.980 1.541 2.538 - 1TET C22 25 4.080 1.572 2.446 - 1TET H1 26 4.010 1.325 2.228 - 1TET H2 27 3.834 1.281 2.382 - 1TET H3 28 3.685 1.171 2.848 - 1TET H4 29 3.288 1.323 2.968 - 1TET H5 30 3.305 1.397 2.816 - 1TET H6 31 3.386 1.478 2.960 - 1TET H7 32 3.501 1.545 2.745 - 1TET H8 33 3.683 1.615 2.626 - 1TET H9 34 4.065 1.300 2.697 - 1TET H10 35 4.224 1.114 2.685 - 1TET H11 36 4.159 0.897 2.638 - 1TET H12 37 3.742 1.016 2.658 - 1TET H13 38 3.988 0.727 2.625 - 1TET H14 39 3.690 0.791 2.607 - 1TET H15 40 3.824 0.644 2.773 - 1TET H16 41 3.781 0.809 2.818 - 1TET H17 42 3.952 0.746 2.852 - 1TET H18 43 3.957 1.602 2.625 - 1TET H19 44 4.144 1.655 2.476 - 2TET C23 45 3.781 0.722 2.443 - 2TET O3 46 3.885 0.676 2.400 - 2TET C24 47 3.652 0.695 2.372 - 2TET C25 48 3.650 0.648 2.244 - 2TET C26 49 3.529 0.632 2.176 - 2TET C27 50 3.402 0.664 2.230 - 2TET C28 51 3.278 0.647 2.143 - 2TET C29 52 3.161 0.577 2.185 - 2TET C30 53 3.051 0.568 2.099 - 2TET C31 54 3.056 0.620 1.971 - 2TET O4 55 2.944 0.590 1.898 - 2TET C32 56 2.957 0.592 1.759 - 2TET C33 57 3.171 0.690 1.927 - 2TET C34 58 3.286 0.705 2.013 - 2TET C35 59 3.148 0.501 2.308 - 2TET C36 60 3.051 0.542 2.404 - 2TET C37 61 3.049 0.472 2.526 - 2TET C38 62 3.137 0.362 2.553 - 2TET C39 63 3.238 0.324 2.455 - 2TET C40 64 3.230 0.391 2.330 - 2TET C41 65 3.333 0.211 2.475 - 2TET N2 66 3.450 0.232 2.398 - 2TET C42 67 3.263 0.081 2.434 - 2TET C43 68 3.406 0.714 2.364 - 2TET C44 69 3.528 0.725 2.427 - 2TET H20 70 3.747 0.623 2.202 - 2TET H21 71 3.530 0.585 2.077 - 2TET H22 72 2.966 0.506 2.128 - 2TET H23 73 3.037 0.527 1.724 - 2TET H24 74 2.974 0.696 1.726 - 2TET H25 75 2.860 0.565 1.716 - 2TET H26 76 3.167 0.737 1.829 - 2TET H27 77 3.369 0.770 1.986 - 2TET H28 78 2.973 0.614 2.387 - 2TET H29 79 2.975 0.500 2.599 - 2TET H30 80 3.124 0.310 2.647 - 2TET H31 81 3.303 0.370 2.252 - 2TET H32 82 3.343 0.208 2.584 - 2TET H33 83 3.459 0.320 2.346 - 2TET H34 84 3.328 0.001 2.469 - 2TET H35 85 3.239 0.073 2.328 - 2TET H36 86 3.171 0.072 2.491 - 2TET H37 87 3.313 0.722 2.420 - 2TET H38 88 3.525 0.760 2.530 - 3TET C45 89 3.567 0.158 2.402 - 3TET O5 90 3.584 0.068 2.483 - 3TET C46 91 3.672 0.184 2.300 - 3TET C47 92 3.655 0.279 2.191 - 3TET C48 93 3.757 0.307 2.103 - 3TET C49 94 3.868 0.225 2.097 - 3TET C50 95 3.962 0.237 1.978 - 3TET C51 96 4.107 0.235 1.982 - 3TET C52 97 4.175 0.229 1.860 - 3TET C53 98 4.109 0.234 1.739 - 3TET O6 99 4.187 0.229 1.625 - 3TET C54 100 4.134 0.167 1.507 - 3TET C55 101 3.972 0.244 1.733 - 3TET C56 102 3.903 0.238 1.851 - 3TET C57 103 4.183 0.239 2.108 - 3TET C58 104 4.281 0.141 2.140 - 3TET C59 105 4.349 0.147 2.259 - 3TET C60 106 4.323 0.248 2.351 - 3TET C61 107 4.226 0.344 2.326 - 3TET C62 108 4.153 0.339 2.202 - 3TET C63 109 4.197 0.455 2.428 - 3TET N3 110 4.062 0.441 2.476 - 3TET C64 111 4.225 0.591 2.367 - 3TET C65 112 3.881 0.125 2.190 - 3TET C66 113 3.791 0.110 2.295 - 3TET H39 114 3.562 0.333 2.188 - 3TET H40 115 3.742 0.393 2.038 - 3TET H41 116 4.284 0.228 1.860 - 3TET H42 117 4.067 0.232 1.453 - 3TET H43 118 4.078 0.075 1.525 - 3TET H44 119 4.217 0.140 1.441 - 3TET H45 120 3.918 0.242 1.639 - 3TET H46 121 3.795 0.234 1.839 - 3TET H47 122 4.301 0.055 2.079 - 3TET H48 123 4.415 0.064 2.280 - 3TET H49 124 4.371 0.227 2.446 - 3TET H50 125 4.073 0.409 2.183 - 3TET H51 126 4.259 0.445 2.517 - 3TET H52 127 3.990 0.499 2.433 - 3TET H53 128 4.157 0.602 2.282 - 3TET H54 129 4.326 0.595 2.326 - 3TET H55 130 4.204 0.665 2.445 - 3TET H56 131 3.962 0.055 2.171 - 3TET H57 132 3.808 0.029 2.366 - 4TET C67 133 4.022 0.342 2.568 - 4TET O7 134 4.101 0.264 2.619 - 4TET C68 135 3.876 0.329 2.610 - 4TET C69 136 3.771 0.403 2.545 - 4TET C70 137 3.644 0.408 2.608 - 4TET C71 138 3.621 0.355 2.730 - 4TET C72 139 3.481 0.371 2.797 - 4TET C73 140 3.424 0.285 2.892 - 4TET C74 141 3.289 0.310 2.925 - 4TET C75 142 3.218 0.426 2.893 - 4TET O8 143 3.100 0.468 2.943 - 4TET C76 144 3.003 0.380 3.001 - 4TET C77 145 3.290 0.523 2.825 - 4TET C78 146 3.416 0.493 2.762 - 4TET C79 147 3.470 0.153 2.931 - 4TET C80 148 3.494 0.126 3.067 - 4TET C81 149 3.548 -0.000 3.109 - 4TET C82 150 3.574 -0.098 3.013 - 4TET C83 151 3.550 -0.071 2.876 - 4TET C84 152 3.499 0.053 2.841 - 4TET C85 153 3.575 -0.181 2.779 - 4TET N4 154 3.672 -0.138 2.677 - 4TET C86 155 3.447 -0.221 2.714 - 4TET C87 156 3.723 0.282 2.798 - 4TET C88 157 3.845 0.263 2.731 - 4TET H58 158 3.785 0.458 2.452 - 4TET H59 159 3.569 0.466 2.555 - 4TET H60 160 3.254 0.238 2.999 - 4TET H61 161 2.909 0.436 3.012 - 4TET H62 162 3.038 0.354 3.101 - 4TET H63 163 2.995 0.290 2.941 - 4TET H64 164 3.246 0.621 2.814 - 4TET H65 165 3.450 0.577 2.702 - 4TET H66 166 3.466 0.203 3.139 - 4TET H67 167 3.561 -0.018 3.215 - 4TET H68 168 3.606 -0.197 3.046 - 4TET H69 169 3.482 0.074 2.736 - 4TET H70 170 3.614 -0.266 2.836 - 4TET H71 171 3.651 -0.057 2.620 - 4TET H72 172 3.368 -0.262 2.778 - 4TET H73 173 3.466 -0.308 2.650 - 4TET H74 174 3.405 -0.138 2.657 - 4TET H75 175 3.704 0.242 2.896 - 4TET H76 176 3.924 0.213 2.784 - 5CAP C89 177 4.310 1.449 2.028 - 5CAP O9 178 4.214 1.427 2.132 - 5CAP H77 179 4.279 1.533 1.966 - 5CAP H78 180 4.316 1.356 1.969 - 5CAP H79 181 4.405 1.464 2.081 - 6CAP C90 182 4.080 -0.119 2.673 - 6CAP C91 183 4.009 -0.166 2.546 - 6CAP C92 184 4.048 -0.313 2.516 - 6CAP C93 185 4.054 -0.078 2.431 - 6CAP O10 186 3.871 -0.136 2.561 - 6CAP C94 187 3.797 -0.188 2.663 - 6CAP O11 188 3.826 -0.279 2.736 - 6CAP H80 189 4.188 -0.103 2.657 - 6CAP H81 190 4.062 -0.196 2.748 - 6CAP H82 191 4.030 -0.027 2.704 - 6CAP H83 192 4.157 -0.316 2.525 - 6CAP H84 193 4.011 -0.339 2.417 - 6CAP H85 194 4.003 -0.383 2.587 - 6CAP H86 195 4.163 -0.088 2.429 - 6CAP H87 196 4.017 -0.108 2.333 - 6CAP H88 197 4.033 0.027 2.450 - 4.33380 4.33380 4.33380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248000.0 - 197 - 1TET C1 1 4.142 1.147 2.694 - 1TET O1 2 4.162 1.027 2.721 - 1TET C2 3 4.002 1.203 2.701 - 1TET C3 4 3.973 1.331 2.670 - 1TET C4 5 3.846 1.387 2.679 - 1TET C5 6 3.744 1.305 2.732 - 1TET C6 7 3.609 1.356 2.751 - 1TET C7 8 3.487 1.282 2.720 - 1TET C8 9 3.367 1.340 2.752 - 1TET C9 10 3.357 1.462 2.820 - 1TET O2 11 3.230 1.482 2.873 - 1TET C10 12 3.210 1.609 2.937 - 1TET C11 13 3.476 1.535 2.847 - 1TET C12 14 3.597 1.482 2.807 - 1TET C13 15 3.484 1.145 2.662 - 1TET C14 16 3.402 1.047 2.724 - 1TET C15 17 3.406 0.920 2.673 - 1TET C16 18 3.500 0.880 2.574 - 1TET C17 19 3.587 0.971 2.521 - 1TET C18 20 3.579 1.104 2.564 - 1TET C19 21 3.687 0.926 2.420 - 1TET N1 22 3.613 0.852 2.320 - 1TET C20 23 3.794 0.832 2.489 - 1TET C21 24 3.775 1.176 2.778 - 1TET C22 25 3.903 1.121 2.759 - 1TET H1 26 4.056 1.393 2.636 - 1TET H2 27 3.829 1.491 2.652 - 1TET H3 28 3.281 1.275 2.736 - 1TET H4 29 3.290 1.636 3.007 - 1TET H5 30 3.115 1.601 2.992 - 1TET H6 31 3.199 1.684 2.859 - 1TET H7 32 3.472 1.633 2.894 - 1TET H8 33 3.691 1.533 2.827 - 1TET H9 34 3.342 1.065 2.813 - 1TET H10 35 3.348 0.842 2.721 - 1TET H11 36 3.503 0.775 2.543 - 1TET H12 37 3.643 1.179 2.519 - 1TET H13 38 3.730 1.017 2.376 - 1TET H14 39 3.521 0.815 2.341 - 1TET H15 40 3.882 0.817 2.426 - 1TET H16 41 3.753 0.734 2.515 - 1TET H17 42 3.828 0.881 2.580 - 1TET H18 43 3.694 1.113 2.815 - 1TET H19 44 3.932 1.025 2.799 - 2TET C23 45 3.658 0.816 2.197 - 2TET O3 46 3.768 0.860 2.169 - 2TET C24 47 3.568 0.754 2.094 - 2TET C25 48 3.612 0.662 1.994 - 2TET C26 49 3.521 0.585 1.917 - 2TET C27 50 3.378 0.610 1.932 - 2TET C28 51 3.276 0.534 1.851 - 2TET C29 52 3.153 0.488 1.898 - 2TET C30 53 3.051 0.457 1.808 - 2TET C31 54 3.072 0.463 1.670 - 2TET O4 55 2.965 0.428 1.597 - 2TET C32 56 2.971 0.426 1.453 - 2TET C33 57 3.193 0.502 1.624 - 2TET C34 58 3.287 0.546 1.714 - 2TET C35 59 3.115 0.495 2.044 - 2TET C36 60 2.985 0.533 2.079 - 2TET C37 61 2.944 0.534 2.218 - 2TET C38 62 3.034 0.494 2.317 - 2TET C39 63 3.163 0.456 2.281 - 2TET C40 64 3.192 0.446 2.145 - 2TET C41 65 3.259 0.393 2.382 - 2TET N2 66 3.395 0.376 2.336 - 2TET C42 67 3.209 0.251 2.418 - 2TET C43 68 3.336 0.700 2.029 - 2TET C44 69 3.428 0.780 2.105 - 2TET H20 70 3.717 0.642 1.975 - 2TET H21 71 3.549 0.517 1.837 - 2TET H22 72 2.953 0.418 1.834 - 2TET H23 73 3.018 0.516 1.413 - 2TET H24 74 2.871 0.407 1.411 - 2TET H25 75 3.037 0.344 1.423 - 2TET H26 76 3.210 0.515 1.517 - 2TET H27 77 3.382 0.585 1.680 - 2TET H28 78 2.907 0.565 2.010 - 2TET H29 79 2.845 0.572 2.241 - 2TET H30 80 3.006 0.494 2.422 - 2TET H31 81 3.286 0.402 2.111 - 2TET H32 82 3.252 0.462 2.467 - 2TET H33 83 3.419 0.294 2.280 - 2TET H34 84 3.201 0.195 2.325 - 2TET H35 85 3.113 0.265 2.469 - 2TET H36 86 3.279 0.204 2.488 - 2TET H37 87 3.232 0.730 2.039 - 2TET H38 88 3.400 0.850 2.182 - 3TET C45 89 3.505 0.454 2.371 - 3TET O5 90 3.498 0.528 2.466 - 3TET C46 91 3.626 0.436 2.300 - 3TET C47 92 3.621 0.377 2.170 - 3TET C48 93 3.741 0.332 2.107 - 3TET C49 94 3.869 0.353 2.163 - 3TET C50 95 3.992 0.312 2.090 - 3TET C51 96 4.007 0.186 2.032 - 3TET C52 97 4.124 0.155 1.967 - 3TET C53 98 4.233 0.237 1.956 - 3TET O6 99 4.350 0.191 1.897 - 3TET C54 100 4.465 0.278 1.881 - 3TET C55 101 4.214 0.364 2.007 - 3TET C56 102 4.097 0.410 2.080 - 3TET C57 103 3.905 0.078 2.047 - 3TET C58 104 3.864 0.006 1.932 - 3TET C59 105 3.762 -0.086 1.942 - 3TET C60 106 3.704 -0.116 2.070 - 3TET C61 107 3.753 -0.062 2.184 - 3TET C62 108 3.854 0.041 2.176 - 3TET C63 109 3.684 -0.092 2.315 - 3TET N3 110 3.707 -0.003 2.432 - 3TET C64 111 3.731 -0.233 2.354 - 3TET C65 112 3.873 0.431 2.282 - 3TET C66 113 3.752 0.466 2.347 - 3TET H39 114 3.536 0.352 2.107 - 3TET H40 115 3.738 0.285 2.010 - 3TET H41 116 4.139 0.057 1.924 - 3TET H42 117 4.529 0.224 1.811 - 3TET H43 118 4.519 0.302 1.974 - 3TET H44 119 4.446 0.370 1.826 - 3TET H45 120 4.287 0.440 1.978 - 3TET H46 121 4.088 0.508 2.125 - 3TET H47 122 3.896 0.030 1.830 - 3TET H48 123 3.729 -0.132 1.850 - 3TET H49 124 3.624 -0.190 2.079 - 3TET H50 125 3.884 0.092 2.267 - 3TET H51 126 3.574 -0.096 2.306 - 3TET H52 127 3.794 -0.018 2.481 - 3TET H53 128 3.671 -0.280 2.432 - 3TET H54 129 3.834 -0.238 2.390 - 3TET H55 130 3.731 -0.302 2.268 - 3TET H56 131 3.970 0.460 2.322 - 3TET H57 132 3.768 0.514 2.443 - 4TET C67 133 3.624 0.104 2.472 - 4TET O7 134 3.518 0.117 2.419 - 4TET C68 135 3.666 0.201 2.577 - 4TET C69 136 3.579 0.255 2.671 - 4TET C70 137 3.622 0.360 2.754 - 4TET C71 138 3.755 0.412 2.746 - 4TET C72 139 3.794 0.528 2.826 - 4TET C73 140 3.915 0.536 2.904 - 4TET C74 141 3.935 0.653 2.979 - 4TET C75 142 3.850 0.764 2.963 - 4TET O8 143 3.879 0.886 3.015 - 4TET C76 144 4.004 0.912 3.083 - 4TET C77 145 3.735 0.756 2.885 - 4TET C78 146 3.704 0.633 2.823 - 4TET C79 147 4.016 0.423 2.920 - 4TET C80 148 4.153 0.459 2.913 - 4TET C81 149 4.244 0.361 2.933 - 4TET C82 150 4.208 0.225 2.961 - 4TET C83 151 4.072 0.193 2.963 - 4TET C84 152 3.973 0.292 2.946 - 4TET C85 153 4.018 0.051 2.965 - 4TET N4 154 3.937 0.028 2.855 - 4TET C86 155 3.937 0.031 3.096 - 4TET C87 156 3.845 0.356 2.656 - 4TET C88 157 3.798 0.250 2.573 - 4TET H58 158 3.479 0.216 2.683 - 4TET H59 159 3.551 0.396 2.826 - 4TET H60 160 4.022 0.652 3.045 - 4TET H61 161 4.002 1.011 3.129 - 4TET H62 162 4.080 0.913 3.004 - 4TET H63 163 4.038 0.843 3.160 - 4TET H64 164 3.673 0.845 2.878 - 4TET H65 165 3.612 0.622 2.766 - 4TET H66 166 4.177 0.564 2.892 - 4TET H67 167 4.350 0.378 2.917 - 4TET H68 168 4.283 0.147 2.965 - 4TET H69 169 3.867 0.268 2.956 - 4TET H70 170 4.106 -0.014 2.969 - 4TET H71 171 3.870 0.101 2.831 - 4TET H72 172 4.007 0.037 3.180 - 4TET H73 173 3.889 -0.067 3.095 - 4TET H74 174 3.853 0.099 3.107 - 4TET H75 175 3.942 0.404 2.650 - 4TET H76 176 3.868 0.216 2.498 - 5CAP C89 177 4.359 1.184 2.614 - 5CAP O9 178 4.231 1.236 2.650 - 5CAP H77 179 4.431 1.266 2.607 - 5CAP H78 180 4.366 1.137 2.516 - 5CAP H79 181 4.393 1.113 2.689 - 6CAP C90 182 4.104 -0.240 2.548 - 6CAP C91 183 4.061 -0.273 2.692 - 6CAP C92 184 4.169 -0.362 2.752 - 6CAP C93 185 3.927 -0.349 2.698 - 6CAP O10 186 4.057 -0.159 2.774 - 6CAP C94 187 3.957 -0.065 2.755 - 6CAP O11 188 3.883 -0.058 2.654 - 6CAP H80 189 4.205 -0.199 2.548 - 6CAP H81 190 4.028 -0.186 2.491 - 6CAP H82 191 4.110 -0.334 2.490 - 6CAP H83 192 4.169 -0.456 2.697 - 6CAP H84 193 4.143 -0.388 2.856 - 6CAP H85 194 4.269 -0.319 2.754 - 6CAP H86 195 3.944 -0.454 2.673 - 6CAP H87 196 3.883 -0.346 2.799 - 6CAP H88 197 3.854 -0.308 2.629 - 4.33906 4.33906 4.33906 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260000.0 - 197 - 1TET C1 1 3.782 1.702 2.023 - 1TET O1 2 3.823 1.815 2.013 - 1TET C2 3 3.805 1.628 2.148 - 1TET C3 4 3.738 1.505 2.172 - 1TET C4 5 3.754 1.438 2.296 - 1TET C5 6 3.841 1.495 2.389 - 1TET C6 7 3.850 1.430 2.526 - 1TET C7 8 3.888 1.293 2.552 - 1TET C8 9 3.871 1.242 2.685 - 1TET C9 10 3.827 1.324 2.793 - 1TET O2 11 3.798 1.264 2.911 - 1TET C10 12 3.695 1.327 2.986 - 1TET C11 13 3.797 1.463 2.765 - 1TET C12 14 3.809 1.508 2.633 - 1TET C13 15 3.933 1.202 2.444 - 1TET C14 16 4.022 1.243 2.342 - 1TET C15 17 4.057 1.162 2.231 - 1TET C16 18 4.000 1.032 2.220 - 1TET C17 19 3.916 0.989 2.322 - 1TET C18 20 3.883 1.075 2.435 - 1TET C19 21 3.867 0.842 2.316 - 1TET N1 22 3.725 0.850 2.272 - 1TET C20 23 3.851 0.773 2.451 - 1TET C21 24 3.901 1.615 2.367 - 1TET C22 25 3.893 1.676 2.245 - 1TET H1 26 3.662 1.463 2.108 - 1TET H2 27 3.701 1.349 2.325 - 1TET H3 28 3.892 1.137 2.702 - 1TET H4 29 3.657 1.264 3.067 - 1TET H5 30 3.610 1.352 2.923 - 1TET H6 31 3.735 1.416 3.037 - 1TET H7 32 3.783 1.529 2.849 - 1TET H8 33 3.772 1.608 2.618 - 1TET H9 34 4.064 1.343 2.341 - 1TET H10 35 4.117 1.199 2.149 - 1TET H11 36 4.030 0.966 2.139 - 1TET H12 37 3.820 1.035 2.514 - 1TET H13 38 3.931 0.782 2.252 - 1TET H14 39 3.656 0.872 2.342 - 1TET H15 40 3.947 0.756 2.500 - 1TET H16 41 3.801 0.676 2.438 - 1TET H17 42 3.789 0.835 2.518 - 1TET H18 43 3.967 1.648 2.447 - 1TET H19 44 3.948 1.769 2.235 - 2TET C23 45 3.680 0.823 2.143 - 2TET O3 46 3.755 0.767 2.065 - 2TET C24 47 3.536 0.853 2.110 - 2TET C25 48 3.479 0.812 1.987 - 2TET C26 49 3.354 0.851 1.946 - 2TET C27 50 3.278 0.937 2.032 - 2TET C28 51 3.145 0.990 1.984 - 2TET C29 52 3.045 0.899 1.923 - 2TET C30 53 2.915 0.947 1.888 - 2TET C31 54 2.890 1.085 1.917 - 2TET O4 55 2.772 1.147 1.913 - 2TET C32 56 2.667 1.076 1.842 - 2TET C33 57 2.991 1.168 1.968 - 2TET C34 58 3.118 1.124 2.002 - 2TET C35 59 3.060 0.761 1.895 - 2TET C36 60 3.065 0.719 1.765 - 2TET C37 61 3.085 0.580 1.732 - 2TET C38 62 3.096 0.488 1.839 - 2TET C39 63 3.087 0.533 1.970 - 2TET C40 64 3.068 0.667 2.000 - 2TET C41 65 3.094 0.432 2.081 - 2TET N2 66 3.228 0.382 2.077 - 2TET C42 67 2.988 0.327 2.068 - 2TET C43 68 3.336 0.980 2.152 - 2TET C44 69 3.461 0.941 2.193 - 2TET H20 70 3.531 0.748 1.917 - 2TET H21 71 3.313 0.826 1.849 - 2TET H22 72 2.837 0.880 1.853 - 2TET H23 73 2.582 1.144 1.825 - 2TET H24 74 2.634 0.986 1.892 - 2TET H25 75 2.707 1.058 1.742 - 2TET H26 76 2.970 1.272 1.986 - 2TET H27 77 3.189 1.193 2.046 - 2TET H28 78 3.060 0.784 1.678 - 2TET H29 79 3.086 0.533 1.634 - 2TET H30 80 3.108 0.383 1.815 - 2TET H31 81 3.068 0.701 2.102 - 2TET H32 82 3.086 0.488 2.174 - 2TET H33 83 3.288 0.414 2.001 - 2TET H34 84 2.996 0.255 2.150 - 2TET H35 85 2.979 0.273 1.973 - 2TET H36 86 2.891 0.376 2.081 - 2TET H37 87 3.277 1.046 2.215 - 2TET H38 88 3.514 0.976 2.282 - 3TET C45 89 3.292 0.315 2.181 - 3TET O5 90 3.225 0.250 2.265 - 3TET C46 91 3.442 0.323 2.204 - 3TET C47 92 3.506 0.246 2.306 - 3TET C48 93 3.642 0.245 2.318 - 3TET C49 94 3.720 0.322 2.228 - 3TET C50 95 3.864 0.329 2.246 - 3TET C51 96 3.942 0.215 2.249 - 3TET C52 97 4.080 0.231 2.270 - 3TET C53 98 4.142 0.360 2.290 - 3TET O6 99 4.278 0.354 2.308 - 3TET C54 100 4.345 0.479 2.342 - 3TET C55 101 4.051 0.473 2.280 - 3TET C56 102 3.919 0.460 2.258 - 3TET C57 103 3.890 0.085 2.233 - 3TET C58 104 3.810 0.050 2.122 - 3TET C59 105 3.755 -0.080 2.116 - 3TET C60 106 3.791 -0.175 2.215 - 3TET C61 107 3.870 -0.150 2.320 - 3TET C62 108 3.920 -0.016 2.326 - 3TET C63 109 3.922 -0.267 2.405 - 3TET N3 110 3.866 -0.242 2.536 - 3TET C64 111 4.074 -0.281 2.400 - 3TET C65 112 3.659 0.399 2.123 - 3TET C66 113 3.524 0.401 2.115 - 3TET H39 114 3.449 0.186 2.375 - 3TET H40 115 3.698 0.191 2.394 - 3TET H41 116 4.141 0.145 2.253 - 3TET H42 117 4.327 0.505 2.447 - 3TET H43 118 4.318 0.561 2.276 - 3TET H44 119 4.454 0.471 2.333 - 3TET H45 120 4.092 0.573 2.295 - 3TET H46 121 3.861 0.552 2.255 - 3TET H47 122 3.789 0.124 2.046 - 3TET H48 123 3.692 -0.123 2.039 - 3TET H49 124 3.757 -0.275 2.190 - 3TET H50 125 3.987 0.004 2.409 - 3TET H51 126 3.880 -0.359 2.365 - 3TET H52 127 3.909 -0.163 2.583 - 3TET H53 128 4.110 -0.301 2.298 - 3TET H54 129 4.099 -0.369 2.462 - 3TET H55 130 4.113 -0.190 2.446 - 3TET H56 131 3.724 0.446 2.049 - 3TET H57 132 3.468 0.460 2.043 - 4TET C67 133 3.797 -0.336 2.610 - 4TET O7 134 3.760 -0.434 2.559 - 4TET C68 135 3.763 -0.299 2.744 - 4TET C69 136 3.716 -0.393 2.835 - 4TET C70 137 3.671 -0.348 2.965 - 4TET C71 138 3.682 -0.216 3.006 - 4TET C72 139 3.651 -0.179 3.147 - 4TET C73 140 3.727 -0.099 3.234 - 4TET C74 141 3.684 -0.088 3.366 - 4TET C75 142 3.564 -0.133 3.414 - 4TET O8 143 3.530 -0.102 3.545 - 4TET C76 144 3.390 -0.110 3.579 - 4TET C77 145 3.489 -0.216 3.335 - 4TET C78 146 3.534 -0.237 3.201 - 4TET C79 147 3.861 -0.032 3.195 - 4TET C80 148 3.897 0.094 3.244 - 4TET C81 149 4.011 0.159 3.198 - 4TET C82 150 4.105 0.094 3.120 - 4TET C83 151 4.079 -0.037 3.078 - 4TET C84 152 3.955 -0.094 3.113 - 4TET C85 153 4.180 -0.106 2.994 - 4TET N4 154 4.113 -0.126 2.863 - 4TET C86 155 4.223 -0.245 3.047 - 4TET C87 156 3.726 -0.119 2.911 - 4TET C88 157 3.768 -0.165 2.782 - 4TET H58 158 3.704 -0.498 2.815 - 4TET H59 159 3.630 -0.421 3.035 - 4TET H60 160 3.734 -0.030 3.443 - 4TET H61 161 3.351 -0.213 3.583 - 4TET H62 162 3.334 -0.061 3.499 - 4TET H63 163 3.372 -0.057 3.673 - 4TET H64 164 3.410 -0.277 3.381 - 4TET H65 165 3.478 -0.312 3.146 - 4TET H66 166 3.829 0.147 3.310 - 4TET H67 167 4.029 0.263 3.226 - 4TET H68 168 4.193 0.144 3.081 - 4TET H69 169 3.937 -0.192 3.070 - 4TET H70 170 4.267 -0.041 2.974 - 4TET H71 171 4.028 -0.182 2.864 - 4TET H72 172 4.285 -0.226 3.135 - 4TET H73 173 4.279 -0.299 2.969 - 4TET H74 174 4.140 -0.311 3.070 - 4TET H75 175 3.743 -0.020 2.949 - 4TET H76 176 3.797 -0.077 2.725 - 5CAP C89 177 3.739 1.651 1.793 - 5CAP O9 178 3.708 1.633 1.931 - 5CAP H77 179 3.840 1.692 1.790 - 5CAP H78 180 3.674 1.725 1.746 - 5CAP H79 181 3.745 1.556 1.738 - 6CAP C90 182 4.137 0.231 2.616 - 6CAP C91 183 4.254 0.135 2.640 - 6CAP C92 184 4.376 0.217 2.678 - 6CAP C93 185 4.283 0.059 2.516 - 6CAP O10 186 4.243 0.039 2.745 - 6CAP C94 187 4.140 -0.050 2.751 - 6CAP O11 188 4.054 -0.066 2.670 - 6CAP H80 189 4.048 0.180 2.579 - 6CAP H81 190 4.162 0.321 2.557 - 6CAP H82 191 4.112 0.270 2.715 - 6CAP H83 192 4.359 0.276 2.769 - 6CAP H84 193 4.395 0.278 2.590 - 6CAP H85 194 4.464 0.154 2.695 - 6CAP H86 195 4.325 0.130 2.443 - 6CAP H87 196 4.351 -0.025 2.538 - 6CAP H88 197 4.191 0.019 2.473 - 4.33485 4.33485 4.33485 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270000.0 - 197 - 1TET C1 1 3.296 1.113 2.679 - 1TET O1 2 3.261 1.137 2.793 - 1TET C2 3 3.429 1.041 2.663 - 1TET C3 4 3.470 0.998 2.534 - 1TET C4 5 3.598 0.934 2.517 - 1TET C5 6 3.674 0.905 2.630 - 1TET C6 7 3.812 0.844 2.627 - 1TET C7 8 3.903 0.873 2.523 - 1TET C8 9 4.026 0.815 2.518 - 1TET C9 10 4.056 0.708 2.606 - 1TET O2 11 4.182 0.645 2.593 - 1TET C10 12 4.209 0.522 2.664 - 1TET C11 13 3.964 0.669 2.704 - 1TET C12 14 3.850 0.743 2.717 - 1TET C13 15 3.883 0.982 2.421 - 1TET C14 16 3.889 1.110 2.474 - 1TET C15 17 3.875 1.217 2.394 - 1TET C16 18 3.841 1.195 2.261 - 1TET C17 19 3.836 1.069 2.199 - 1TET C18 20 3.866 0.961 2.282 - 1TET C19 21 3.783 1.046 2.054 - 1TET N1 22 3.649 0.983 2.056 - 1TET C20 23 3.885 0.959 1.973 - 1TET C21 24 3.637 0.958 2.757 - 1TET C22 25 3.516 1.022 2.769 - 1TET H1 26 3.404 1.012 2.448 - 1TET H2 27 3.620 0.900 2.417 - 1TET H3 28 4.092 0.848 2.438 - 1TET H4 29 4.151 0.438 2.625 - 1TET H5 30 4.173 0.521 2.768 - 1TET H6 31 4.317 0.508 2.660 - 1TET H7 32 3.974 0.578 2.764 - 1TET H8 33 3.774 0.729 2.794 - 1TET H9 34 3.906 1.125 2.581 - 1TET H10 35 3.883 1.316 2.438 - 1TET H11 36 3.824 1.284 2.202 - 1TET H12 37 3.872 0.866 2.232 - 1TET H13 38 3.771 1.146 2.013 - 1TET H14 39 3.644 0.883 2.076 - 1TET H15 40 3.895 0.854 2.004 - 1TET H16 41 3.986 1.004 1.978 - 1TET H17 42 3.851 0.963 1.869 - 1TET H18 43 3.703 0.957 2.843 - 1TET H19 44 3.485 1.066 2.864 - 2TET C23 45 3.535 1.056 2.079 - 2TET O3 46 3.543 1.180 2.092 - 2TET C24 47 3.404 0.991 2.090 - 2TET C25 48 3.382 0.861 2.046 - 2TET C26 49 3.261 0.794 2.066 - 2TET C27 50 3.153 0.858 2.131 - 2TET C28 51 3.018 0.793 2.159 - 2TET C29 52 3.008 0.660 2.216 - 2TET C30 53 2.889 0.600 2.234 - 2TET C31 54 2.772 0.669 2.203 - 2TET O4 55 2.648 0.618 2.239 - 2TET C32 56 2.530 0.694 2.230 - 2TET C33 57 2.783 0.793 2.139 - 2TET C34 58 2.903 0.851 2.109 - 2TET C35 59 3.130 0.583 2.257 - 2TET C36 60 3.136 0.448 2.232 - 2TET C37 61 3.247 0.374 2.281 - 2TET C38 62 3.351 0.437 2.349 - 2TET C39 63 3.345 0.580 2.373 - 2TET C40 64 3.231 0.642 2.332 - 2TET C41 65 3.456 0.653 2.434 - 2TET N2 66 3.581 0.585 2.399 - 2TET C42 67 3.444 0.657 2.586 - 2TET C43 68 3.178 0.988 2.175 - 2TET C44 69 3.296 1.053 2.159 - 2TET H20 70 3.458 0.800 1.996 - 2TET H21 71 3.250 0.696 2.023 - 2TET H22 72 2.883 0.507 2.289 - 2TET H23 73 2.552 0.785 2.288 - 2TET H24 74 2.445 0.641 2.274 - 2TET H25 75 2.497 0.725 2.131 - 2TET H26 76 2.694 0.847 2.103 - 2TET H27 77 2.914 0.943 2.052 - 2TET H28 78 3.059 0.396 2.177 - 2TET H29 79 3.254 0.267 2.266 - 2TET H30 80 3.439 0.376 2.370 - 2TET H31 81 3.209 0.746 2.353 - 2TET H32 82 3.450 0.753 2.391 - 2TET H33 83 3.623 0.516 2.460 - 2TET H34 84 3.544 0.675 2.626 - 2TET H35 85 3.404 0.561 2.618 - 2TET H36 86 3.384 0.741 2.622 - 2TET H37 87 3.101 1.045 2.227 - 2TET H38 88 3.307 1.151 2.205 - 3TET C45 89 3.669 0.630 2.295 - 3TET O5 90 3.641 0.725 2.219 - 3TET C46 91 3.798 0.565 2.277 - 3TET C47 92 3.876 0.517 2.379 - 3TET C48 93 3.987 0.440 2.355 - 3TET C49 94 4.032 0.412 2.224 - 3TET C50 95 4.147 0.323 2.193 - 3TET C51 96 4.133 0.202 2.123 - 3TET C52 97 4.244 0.124 2.093 - 3TET C53 98 4.370 0.168 2.126 - 3TET O6 99 4.485 0.101 2.100 - 3TET C54 100 4.490 -0.022 2.032 - 3TET C55 101 4.382 0.293 2.190 - 3TET C56 102 4.270 0.368 2.225 - 3TET C57 103 4.005 0.142 2.081 - 3TET C58 104 3.978 0.115 1.947 - 3TET C59 105 3.871 0.044 1.903 - 3TET C60 106 3.782 -0.007 1.999 - 3TET C61 107 3.794 0.021 2.135 - 3TET C62 108 3.908 0.098 2.176 - 3TET C63 109 3.694 -0.038 2.239 - 3TET N3 110 3.696 0.027 2.368 - 3TET C64 111 3.732 -0.182 2.261 - 3TET C65 112 3.954 0.459 2.117 - 3TET C66 113 3.843 0.541 2.142 - 3TET H39 114 3.841 0.522 2.482 - 3TET H40 115 4.049 0.412 2.440 - 3TET H41 116 4.227 0.029 2.044 - 3TET H42 117 4.449 -0.096 2.100 - 3TET H43 118 4.590 -0.054 2.005 - 3TET H44 119 4.424 -0.019 1.945 - 3TET H45 120 4.480 0.340 2.205 - 3TET H46 121 4.292 0.461 2.276 - 3TET H47 122 4.049 0.151 1.873 - 3TET H48 123 3.851 0.020 1.799 - 3TET H49 124 3.697 -0.058 1.956 - 3TET H50 125 3.931 0.128 2.278 - 3TET H51 126 3.596 -0.035 2.190 - 3TET H52 127 3.780 0.037 2.425 - 3TET H53 128 3.654 -0.228 2.322 - 3TET H54 129 3.832 -0.183 2.305 - 3TET H55 130 3.733 -0.245 2.171 - 3TET H56 131 4.000 0.443 2.020 - 3TET H57 132 3.790 0.580 2.055 - 4TET C67 133 3.592 0.111 2.408 - 4TET O7 134 3.490 0.112 2.344 - 4TET C68 135 3.609 0.212 2.519 - 4TET C69 136 3.500 0.245 2.605 - 4TET C70 137 3.517 0.326 2.719 - 4TET C71 138 3.641 0.376 2.752 - 4TET C72 139 3.655 0.462 2.872 - 4TET C73 140 3.775 0.463 2.951 - 4TET C74 141 3.775 0.557 3.061 - 4TET C75 142 3.673 0.647 3.085 - 4TET O8 143 3.703 0.730 3.192 - 4TET C76 144 3.617 0.853 3.211 - 4TET C77 145 3.561 0.642 3.015 - 4TET C78 146 3.544 0.549 2.911 - 4TET C79 147 3.882 0.366 2.950 - 4TET C80 148 4.013 0.415 2.974 - 4TET C81 149 4.121 0.329 2.962 - 4TET C82 150 4.101 0.194 2.945 - 4TET C83 151 3.974 0.138 2.921 - 4TET C84 152 3.865 0.229 2.930 - 4TET C85 153 3.949 -0.007 2.886 - 4TET N4 154 3.906 -0.016 2.747 - 4TET C86 155 3.835 -0.072 2.965 - 4TET C87 156 3.746 0.351 2.667 - 4TET C88 157 3.737 0.271 2.550 - 4TET H58 158 3.399 0.208 2.593 - 4TET H59 159 3.435 0.329 2.789 - 4TET H60 160 3.858 0.550 3.130 - 4TET H61 161 3.566 0.879 3.119 - 4TET H62 162 3.684 0.939 3.227 - 4TET H63 163 3.553 0.837 3.297 - 4TET H64 164 3.476 0.707 3.035 - 4TET H65 165 3.447 0.544 2.865 - 4TET H66 166 4.031 0.521 2.991 - 4TET H67 167 4.217 0.372 2.985 - 4TET H68 168 4.188 0.130 2.943 - 4TET H69 169 3.766 0.193 2.905 - 4TET H70 170 4.041 -0.064 2.903 - 4TET H71 171 3.806 -0.012 2.728 - 4TET H72 172 3.836 -0.031 3.067 - 4TET H73 173 3.832 -0.181 2.959 - 4TET H74 174 3.736 -0.046 2.928 - 4TET H75 175 3.844 0.394 2.684 - 4TET H76 176 3.821 0.254 2.483 - 5CAP C89 177 3.097 1.193 2.587 - 5CAP O9 178 3.228 1.142 2.566 - 5CAP H77 179 3.071 1.202 2.480 - 5CAP H78 180 3.095 1.294 2.628 - 5CAP H79 181 3.034 1.123 2.641 - 6CAP C90 182 4.242 0.143 2.525 - 6CAP C91 183 4.224 0.000 2.565 - 6CAP C92 184 4.358 -0.043 2.630 - 6CAP C93 185 4.213 -0.090 2.441 - 6CAP O10 186 4.125 -0.025 2.664 - 6CAP C94 187 3.996 -0.012 2.640 - 6CAP O11 188 3.946 0.008 2.532 - 6CAP H80 189 4.334 0.155 2.466 - 6CAP H81 190 4.244 0.206 2.614 - 6CAP H82 191 4.163 0.175 2.457 - 6CAP H83 192 4.352 -0.148 2.658 - 6CAP H84 193 4.387 0.016 2.718 - 6CAP H85 194 4.444 -0.033 2.564 - 6CAP H86 195 4.305 -0.116 2.387 - 6CAP H87 196 4.165 -0.185 2.465 - 6CAP H88 197 4.145 -0.042 2.371 - 4.33845 4.33845 4.33845 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272000.0 - 197 - 1TET C1 1 4.008 1.370 2.915 - 1TET O1 2 3.978 1.456 2.993 - 1TET C2 3 3.899 1.276 2.890 - 1TET C3 4 3.927 1.171 2.805 - 1TET C4 5 3.828 1.081 2.764 - 1TET C5 6 3.703 1.090 2.817 - 1TET C6 7 3.599 0.999 2.774 - 1TET C7 8 3.568 0.969 2.638 - 1TET C8 9 3.474 0.867 2.616 - 1TET C9 10 3.420 0.787 2.717 - 1TET O2 11 3.327 0.692 2.680 - 1TET C10 12 3.293 0.583 2.775 - 1TET C11 13 3.449 0.821 2.853 - 1TET C12 14 3.530 0.929 2.882 - 1TET C13 15 3.639 1.027 2.527 - 1TET C14 16 3.642 1.164 2.520 - 1TET C15 17 3.692 1.231 2.406 - 1TET C16 18 3.750 1.153 2.303 - 1TET C17 19 3.753 1.013 2.309 - 1TET C18 20 3.693 0.954 2.421 - 1TET C19 21 3.809 0.935 2.194 - 1TET N1 22 3.711 0.833 2.157 - 1TET C20 23 3.937 0.865 2.241 - 1TET C21 24 3.678 1.189 2.914 - 1TET C22 25 3.770 1.288 2.942 - 1TET H1 26 4.025 1.158 2.760 - 1TET H2 27 3.847 1.007 2.688 - 1TET H3 28 3.442 0.843 2.516 - 1TET H4 29 3.382 0.549 2.829 - 1TET H5 30 3.250 0.496 2.726 - 1TET H6 31 3.220 0.623 2.845 - 1TET H7 32 3.398 0.775 2.937 - 1TET H8 33 3.540 0.963 2.985 - 1TET H9 34 3.603 1.226 2.599 - 1TET H10 35 3.705 1.338 2.407 - 1TET H11 36 3.798 1.206 2.222 - 1TET H12 37 3.682 0.845 2.422 - 1TET H13 38 3.822 1.006 2.111 - 1TET H14 39 3.635 0.814 2.223 - 1TET H15 40 4.014 0.940 2.259 - 1TET H16 41 3.971 0.796 2.162 - 1TET H17 42 3.921 0.803 2.329 - 1TET H18 43 3.584 1.204 2.967 - 1TET H19 44 3.745 1.363 3.016 - 2TET C23 45 3.671 0.817 2.023 - 2TET O3 46 3.744 0.858 1.930 - 2TET C24 47 3.537 0.775 1.988 - 2TET C25 48 3.419 0.834 2.046 - 2TET C26 49 3.295 0.774 2.017 - 2TET C27 50 3.277 0.675 1.926 - 2TET C28 51 3.147 0.617 1.884 - 2TET C29 52 3.050 0.585 1.982 - 2TET C30 53 2.931 0.524 1.940 - 2TET C31 54 2.907 0.478 1.810 - 2TET O4 55 2.792 0.409 1.789 - 2TET C32 56 2.813 0.300 1.709 - 2TET C33 57 3.005 0.515 1.716 - 2TET C34 58 3.115 0.590 1.751 - 2TET C35 59 3.063 0.605 2.125 - 2TET C36 60 2.982 0.697 2.194 - 2TET C37 61 3.004 0.717 2.332 - 2TET C38 62 3.113 0.662 2.398 - 2TET C39 63 3.193 0.562 2.329 - 2TET C40 64 3.161 0.532 2.190 - 2TET C41 65 3.305 0.490 2.401 - 2TET N2 66 3.425 0.475 2.317 - 2TET C42 67 3.266 0.351 2.449 - 2TET C43 68 3.388 0.626 1.854 - 2TET C44 69 3.514 0.676 1.893 - 2TET H20 70 3.431 0.913 2.119 - 2TET H21 71 3.203 0.796 2.073 - 2TET H22 72 2.861 0.490 2.015 - 2TET H23 73 2.761 0.321 1.615 - 2TET H24 74 2.775 0.208 1.755 - 2TET H25 75 2.916 0.274 1.685 - 2TET H26 76 2.995 0.477 1.616 - 2TET H27 77 3.180 0.606 1.665 - 2TET H28 78 2.900 0.746 2.141 - 2TET H29 79 2.929 0.772 2.388 - 2TET H30 80 3.132 0.676 2.503 - 2TET H31 81 3.227 0.464 2.138 - 2TET H32 82 3.331 0.548 2.490 - 2TET H33 83 3.465 0.381 2.310 - 2TET H34 84 3.175 0.359 2.510 - 2TET H35 85 3.342 0.297 2.507 - 2TET H36 86 3.237 0.286 2.366 - 2TET H37 87 3.378 0.538 1.790 - 2TET H38 88 3.604 0.636 1.847 - 3TET C45 89 3.515 0.575 2.289 - 3TET O5 90 3.502 0.693 2.319 - 3TET C46 91 3.648 0.539 2.242 - 3TET C47 92 3.669 0.478 2.115 - 3TET C48 93 3.796 0.464 2.065 - 3TET C49 94 3.907 0.480 2.148 - 3TET C50 95 4.039 0.437 2.099 - 3TET C51 96 4.060 0.310 2.041 - 3TET C52 97 4.191 0.276 1.995 - 3TET C53 98 4.293 0.371 2.004 - 3TET O6 99 4.426 0.341 1.973 - 3TET C54 100 4.472 0.204 1.961 - 3TET C55 101 4.269 0.500 2.059 - 3TET C56 102 4.142 0.527 2.109 - 3TET C57 103 3.958 0.209 2.031 - 3TET C58 104 3.916 0.162 1.908 - 3TET C59 105 3.808 0.065 1.900 - 3TET C60 106 3.740 0.027 2.014 - 3TET C61 107 3.782 0.078 2.140 - 3TET C62 108 3.895 0.164 2.148 - 3TET C63 109 3.719 0.022 2.268 - 3TET N3 110 3.743 0.104 2.389 - 3TET C64 111 3.778 -0.110 2.302 - 3TET C65 112 3.888 0.534 2.283 - 3TET C66 113 3.760 0.566 2.324 - 3TET H39 114 3.591 0.474 2.040 - 3TET H40 115 3.823 0.440 1.963 - 3TET H41 116 4.215 0.174 1.967 - 3TET H42 117 4.464 0.173 1.856 - 3TET H43 118 4.414 0.142 2.030 - 3TET H44 119 4.574 0.187 1.999 - 3TET H45 120 4.349 0.574 2.061 - 3TET H46 121 4.123 0.626 2.151 - 3TET H47 122 3.965 0.196 1.817 - 3TET H48 123 3.785 0.037 1.798 - 3TET H49 124 3.659 -0.043 2.003 - 3TET H50 125 3.940 0.190 2.242 - 3TET H51 126 3.611 0.010 2.254 - 3TET H52 127 3.823 0.077 2.447 - 3TET H53 128 3.886 -0.096 2.314 - 3TET H54 129 3.760 -0.188 2.226 - 3TET H55 130 3.733 -0.144 2.395 - 3TET H56 131 3.976 0.551 2.346 - 3TET H57 132 3.743 0.613 2.420 - 4TET C67 133 3.665 0.209 2.430 - 4TET O7 134 3.551 0.226 2.389 - 4TET C68 135 3.715 0.291 2.542 - 4TET C69 136 3.628 0.381 2.617 - 4TET C70 137 3.681 0.470 2.710 - 4TET C71 138 3.820 0.466 2.745 - 4TET C72 139 3.875 0.553 2.856 - 4TET C73 140 3.953 0.506 2.961 - 4TET C74 141 4.000 0.602 3.054 - 4TET C75 142 3.960 0.740 3.057 - 4TET O8 143 3.992 0.820 3.165 - 4TET C76 144 3.926 0.951 3.186 - 4TET C77 145 3.890 0.781 2.953 - 4TET C78 146 3.841 0.690 2.850 - 4TET C79 147 3.982 0.367 2.978 - 4TET C80 148 4.113 0.323 3.008 - 4TET C81 149 4.152 0.188 3.019 - 4TET C82 150 4.052 0.094 2.989 - 4TET C83 151 3.917 0.128 2.955 - 4TET C84 152 3.886 0.269 2.957 - 4TET C85 153 3.817 0.029 2.904 - 4TET N4 154 3.827 0.023 2.760 - 4TET C86 155 3.671 0.046 2.937 - 4TET C87 156 3.901 0.381 2.670 - 4TET C88 157 3.852 0.295 2.569 - 4TET H58 158 3.523 0.394 2.594 - 4TET H59 159 3.612 0.532 2.766 - 4TET H60 160 4.057 0.565 3.138 - 4TET H61 161 3.949 0.990 3.285 - 4TET H62 162 3.819 0.938 3.167 - 4TET H63 163 3.954 1.021 3.108 - 4TET H64 164 3.871 0.886 2.936 - 4TET H65 165 3.781 0.733 2.770 - 4TET H66 166 4.189 0.396 3.038 - 4TET H67 167 4.254 0.154 3.036 - 4TET H68 168 4.080 -0.011 2.974 - 4TET H69 169 3.781 0.293 2.943 - 4TET H70 170 3.847 -0.069 2.943 - 4TET H71 171 3.744 0.047 2.706 - 4TET H72 172 3.610 -0.044 2.920 - 4TET H73 173 3.628 0.123 2.873 - 4TET H74 174 3.664 0.079 3.042 - 4TET H75 175 4.007 0.379 2.693 - 4TET H76 176 3.924 0.232 2.517 - 5CAP C89 177 4.224 1.461 2.878 - 5CAP O9 178 4.127 1.357 2.848 - 5CAP H77 179 4.304 1.446 2.804 - 5CAP H78 180 4.269 1.451 2.977 - 5CAP H79 181 4.181 1.561 2.866 - 6CAP C90 182 4.168 -0.226 2.589 - 6CAP C91 183 4.058 -0.247 2.694 - 6CAP C92 184 4.128 -0.323 2.807 - 6CAP C93 185 3.943 -0.340 2.643 - 6CAP O10 186 4.009 -0.127 2.755 - 6CAP C94 187 3.923 -0.044 2.695 - 6CAP O11 188 3.922 -0.020 2.574 - 6CAP H80 189 4.122 -0.194 2.496 - 6CAP H81 190 4.224 -0.313 2.556 - 6CAP H82 191 4.240 -0.148 2.616 - 6CAP H83 192 4.192 -0.260 2.868 - 6CAP H84 193 4.185 -0.411 2.779 - 6CAP H85 194 4.046 -0.360 2.870 - 6CAP H86 195 3.867 -0.331 2.722 - 6CAP H87 196 3.895 -0.315 2.548 - 6CAP H88 197 3.978 -0.443 2.630 - 4.35578 4.35578 4.35578 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274000.0 - 197 - 1TET C1 1 3.299 1.243 2.516 - 1TET O1 2 3.252 1.294 2.617 - 1TET C2 3 3.422 1.168 2.542 - 1TET C3 4 3.483 1.097 2.436 - 1TET C4 5 3.592 1.013 2.458 - 1TET C5 6 3.657 1.011 2.583 - 1TET C6 7 3.782 0.922 2.599 - 1TET C7 8 3.885 0.907 2.498 - 1TET C8 9 3.995 0.813 2.526 - 1TET C9 10 3.996 0.743 2.648 - 1TET O2 11 4.101 0.655 2.658 - 1TET C10 12 4.127 0.581 2.781 - 1TET C11 13 3.903 0.769 2.749 - 1TET C12 14 3.798 0.851 2.725 - 1TET C13 15 3.890 0.976 2.369 - 1TET C14 16 3.907 1.116 2.383 - 1TET C15 17 3.903 1.200 2.271 - 1TET C16 18 3.875 1.138 2.147 - 1TET C17 19 3.849 0.996 2.128 - 1TET C18 20 3.864 0.919 2.247 - 1TET C19 21 3.815 0.935 1.995 - 1TET N1 22 3.675 0.891 2.001 - 1TET C20 23 3.898 0.816 1.958 - 1TET C21 24 3.608 1.088 2.683 - 1TET C22 25 3.493 1.166 2.663 - 1TET H1 26 3.428 1.097 2.342 - 1TET H2 27 3.626 0.952 2.375 - 1TET H3 28 4.079 0.788 2.464 - 1TET H4 29 4.203 0.506 2.759 - 1TET H5 30 4.040 0.530 2.822 - 1TET H6 31 4.174 0.649 2.852 - 1TET H7 32 3.899 0.718 2.844 - 1TET H8 33 3.726 0.866 2.805 - 1TET H9 34 3.919 1.163 2.480 - 1TET H10 35 3.918 1.307 2.281 - 1TET H11 36 3.873 1.210 2.066 - 1TET H12 37 3.846 0.812 2.243 - 1TET H13 38 3.837 1.012 1.919 - 1TET H14 39 3.645 0.799 2.031 - 1TET H15 40 3.872 0.729 2.020 - 1TET H16 41 4.003 0.843 1.970 - 1TET H17 42 3.879 0.797 1.852 - 1TET H18 43 3.671 1.089 2.772 - 1TET H19 44 3.451 1.228 2.742 - 2TET C23 45 3.571 0.984 1.991 - 2TET O3 46 3.595 1.103 1.967 - 2TET C24 47 3.439 0.953 2.035 - 2TET C25 48 3.395 0.821 2.026 - 2TET C26 49 3.265 0.787 2.062 - 2TET C27 50 3.177 0.884 2.117 - 2TET C28 51 3.047 0.835 2.169 - 2TET C29 52 3.029 0.719 2.251 - 2TET C30 53 2.901 0.688 2.296 - 2TET C31 54 2.784 0.753 2.258 - 2TET O4 55 2.661 0.712 2.308 - 2TET C32 56 2.547 0.760 2.240 - 2TET C33 57 2.796 0.866 2.172 - 2TET C34 58 2.925 0.909 2.133 - 2TET C35 59 3.133 0.626 2.298 - 2TET C36 60 3.119 0.490 2.308 - 2TET C37 61 3.221 0.404 2.343 - 2TET C38 62 3.345 0.455 2.384 - 2TET C39 63 3.363 0.595 2.384 - 2TET C40 64 3.260 0.673 2.333 - 2TET C41 65 3.478 0.664 2.449 - 2TET N2 66 3.603 0.597 2.426 - 2TET C42 67 3.465 0.664 2.592 - 2TET C43 68 3.218 1.021 2.124 - 2TET C44 69 3.349 1.048 2.091 - 2TET H20 70 3.466 0.748 1.990 - 2TET H21 71 3.223 0.687 2.049 - 2TET H22 72 2.890 0.602 2.362 - 2TET H23 73 2.463 0.713 2.289 - 2TET H24 74 2.554 0.742 2.131 - 2TET H25 75 2.548 0.869 2.253 - 2TET H26 76 2.713 0.914 2.122 - 2TET H27 77 2.931 0.995 2.067 - 2TET H28 78 3.022 0.455 2.271 - 2TET H29 79 3.214 0.296 2.346 - 2TET H30 80 3.434 0.402 2.415 - 2TET H31 81 3.267 0.781 2.341 - 2TET H32 82 3.482 0.767 2.409 - 2TET H33 83 3.633 0.530 2.497 - 2TET H34 84 3.449 0.563 2.630 - 2TET H35 85 3.379 0.726 2.618 - 2TET H36 86 3.551 0.702 2.648 - 2TET H37 87 3.153 1.094 2.171 - 2TET H38 88 3.394 1.147 2.096 - 3TET C45 89 3.667 0.603 2.303 - 3TET O5 90 3.628 0.679 2.218 - 3TET C46 91 3.792 0.531 2.290 - 3TET C47 92 3.876 0.502 2.393 - 3TET C48 93 3.999 0.442 2.367 - 3TET C49 94 4.022 0.382 2.241 - 3TET C50 95 4.140 0.303 2.213 - 3TET C51 96 4.144 0.178 2.145 - 3TET C52 97 4.266 0.123 2.112 - 3TET C53 98 4.387 0.184 2.154 - 3TET O6 99 4.503 0.113 2.122 - 3TET C54 100 4.624 0.192 2.115 - 3TET C55 101 4.385 0.299 2.223 - 3TET C56 102 4.260 0.354 2.252 - 3TET C57 103 4.022 0.100 2.106 - 3TET C58 104 4.019 0.047 1.980 - 3TET C59 105 3.916 -0.030 1.940 - 3TET C60 106 3.806 -0.061 2.031 - 3TET C61 107 3.801 0.000 2.159 - 3TET C62 108 3.919 0.073 2.198 - 3TET C63 109 3.681 -0.017 2.244 - 3TET N3 110 3.683 0.073 2.359 - 3TET C64 111 3.675 -0.159 2.294 - 3TET C65 112 3.928 0.392 2.143 - 3TET C66 113 3.816 0.473 2.164 - 3TET H39 114 3.856 0.539 2.494 - 3TET H40 115 4.069 0.436 2.450 - 3TET H41 116 4.273 0.025 2.066 - 3TET H42 117 4.673 0.193 2.212 - 3TET H43 118 4.602 0.292 2.077 - 3TET H44 119 4.699 0.156 2.043 - 3TET H45 120 4.475 0.340 2.268 - 3TET H46 121 4.264 0.448 2.306 - 3TET H47 122 4.098 0.064 1.908 - 3TET H48 123 3.908 -0.075 1.842 - 3TET H49 124 3.718 -0.115 1.999 - 3TET H50 125 3.931 0.113 2.299 - 3TET H51 126 3.596 -0.002 2.178 - 3TET H52 127 3.767 0.074 2.416 - 3TET H53 128 3.764 -0.186 2.351 - 3TET H54 129 3.671 -0.228 2.210 - 3TET H55 130 3.583 -0.185 2.348 - 3TET H56 131 3.943 0.348 2.045 - 3TET H57 132 3.748 0.486 2.080 - 4TET C67 133 3.578 0.132 2.422 - 4TET O7 134 3.478 0.139 2.358 - 4TET C68 135 3.602 0.203 2.549 - 4TET C69 136 3.500 0.219 2.636 - 4TET C70 137 3.515 0.292 2.756 - 4TET C71 138 3.638 0.350 2.783 - 4TET C72 139 3.657 0.418 2.911 - 4TET C73 140 3.772 0.394 2.998 - 4TET C74 141 3.775 0.462 3.119 - 4TET C75 142 3.681 0.559 3.157 - 4TET O8 143 3.697 0.613 3.281 - 4TET C76 144 3.606 0.719 3.320 - 4TET C77 145 3.569 0.574 3.072 - 4TET C78 146 3.557 0.502 2.947 - 4TET C79 147 3.884 0.302 2.974 - 4TET C80 148 4.016 0.324 3.004 - 4TET C81 149 4.119 0.230 2.989 - 4TET C82 150 4.084 0.107 2.926 - 4TET C83 151 3.955 0.081 2.897 - 4TET C84 152 3.854 0.176 2.922 - 4TET C85 153 3.913 -0.063 2.852 - 4TET N4 154 3.868 -0.049 2.717 - 4TET C86 155 3.804 -0.122 2.942 - 4TET C87 156 3.747 0.333 2.685 - 4TET C88 157 3.727 0.258 2.575 - 4TET H58 158 3.400 0.182 2.613 - 4TET H59 159 3.430 0.291 2.825 - 4TET H60 160 3.856 0.437 3.187 - 4TET H61 161 3.508 0.678 3.347 - 4TET H62 162 3.594 0.786 3.234 - 4TET H63 163 3.647 0.781 3.402 - 4TET H64 164 3.486 0.639 3.098 - 4TET H65 165 3.463 0.520 2.895 - 4TET H66 166 4.035 0.416 3.057 - 4TET H67 167 4.220 0.255 3.018 - 4TET H68 168 4.165 0.040 2.898 - 4TET H69 169 3.754 0.145 2.898 - 4TET H70 170 3.999 -0.130 2.859 - 4TET H71 171 3.792 0.016 2.697 - 4TET H72 172 3.715 -0.058 2.941 - 4TET H73 173 3.836 -0.137 3.045 - 4TET H74 174 3.780 -0.218 2.895 - 4TET H75 175 3.843 0.376 2.714 - 4TET H76 176 3.812 0.243 2.508 - 5CAP C89 177 3.106 1.282 2.394 - 5CAP O9 178 3.240 1.233 2.399 - 5CAP H77 179 3.093 1.366 2.326 - 5CAP H78 180 3.059 1.306 2.490 - 5CAP H79 181 3.042 1.205 2.352 - 6CAP C90 182 4.220 0.132 2.522 - 6CAP C91 183 4.209 -0.018 2.542 - 6CAP C92 184 4.331 -0.069 2.620 - 6CAP C93 185 4.194 -0.088 2.409 - 6CAP O10 186 4.098 -0.048 2.634 - 6CAP C94 187 3.960 -0.037 2.615 - 6CAP O11 188 3.910 -0.009 2.509 - 6CAP H80 189 4.226 0.189 2.615 - 6CAP H81 190 4.128 0.162 2.471 - 6CAP H82 191 4.306 0.163 2.462 - 6CAP H83 192 4.422 -0.039 2.566 - 6CAP H84 193 4.330 -0.178 2.633 - 6CAP H85 194 4.345 -0.022 2.718 - 6CAP H86 195 4.289 -0.076 2.355 - 6CAP H87 196 4.173 -0.195 2.418 - 6CAP H88 197 4.114 -0.041 2.353 - 4.33679 4.33679 4.33679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282000.0 - 197 - 1TET C1 1 3.395 1.316 2.642 - 1TET O1 2 3.394 1.403 2.727 - 1TET C2 3 3.500 1.209 2.647 - 1TET C3 4 3.525 1.146 2.531 - 1TET C4 5 3.616 1.032 2.519 - 1TET C5 6 3.688 0.994 2.632 - 1TET C6 7 3.793 0.885 2.632 - 1TET C7 8 3.892 0.877 2.538 - 1TET C8 9 3.984 0.777 2.551 - 1TET C9 10 3.980 0.679 2.656 - 1TET O2 11 4.055 0.564 2.662 - 1TET C10 12 4.184 0.559 2.595 - 1TET C11 13 3.879 0.680 2.745 - 1TET C12 14 3.784 0.785 2.739 - 1TET C13 15 3.911 0.972 2.428 - 1TET C14 16 3.932 1.107 2.463 - 1TET C15 17 3.929 1.197 2.359 - 1TET C16 18 3.896 1.162 2.230 - 1TET C17 19 3.867 1.029 2.196 - 1TET C18 20 3.880 0.934 2.297 - 1TET C19 21 3.814 0.990 2.059 - 1TET N1 22 3.676 0.954 2.070 - 1TET C20 23 3.894 0.881 1.999 - 1TET C21 24 3.669 1.072 2.754 - 1TET C22 25 3.570 1.169 2.761 - 1TET H1 26 3.466 1.167 2.442 - 1TET H2 27 3.632 0.965 2.434 - 1TET H3 28 4.072 0.774 2.487 - 1TET H4 29 4.179 0.549 2.486 - 1TET H5 30 4.252 0.485 2.639 - 1TET H6 31 4.240 0.650 2.616 - 1TET H7 32 3.873 0.603 2.821 - 1TET H8 33 3.709 0.784 2.817 - 1TET H9 34 3.948 1.139 2.565 - 1TET H10 35 3.959 1.298 2.385 - 1TET H11 36 3.890 1.239 2.154 - 1TET H12 37 3.848 0.832 2.273 - 1TET H13 38 3.824 1.067 1.982 - 1TET H14 39 3.653 0.858 2.094 - 1TET H15 40 3.856 0.786 2.038 - 1TET H16 41 4.002 0.887 2.019 - 1TET H17 42 3.870 0.880 1.893 - 1TET H18 43 3.734 1.047 2.838 - 1TET H19 44 3.554 1.221 2.855 - 2TET C23 45 3.567 1.040 2.076 - 2TET O3 46 3.594 1.161 2.064 - 2TET C24 47 3.434 0.991 2.101 - 2TET C25 48 3.395 0.859 2.070 - 2TET C26 49 3.265 0.815 2.087 - 2TET C27 50 3.175 0.883 2.166 - 2TET C28 51 3.041 0.828 2.196 - 2TET C29 52 3.021 0.696 2.239 - 2TET C30 53 2.893 0.652 2.264 - 2TET C31 54 2.782 0.727 2.244 - 2TET O4 55 2.662 0.663 2.277 - 2TET C32 56 2.547 0.723 2.206 - 2TET C33 57 2.803 0.856 2.193 - 2TET C34 58 2.931 0.911 2.170 - 2TET C35 59 3.130 0.599 2.273 - 2TET C36 60 3.129 0.460 2.248 - 2TET C37 61 3.250 0.395 2.269 - 2TET C38 62 3.360 0.451 2.329 - 2TET C39 63 3.356 0.582 2.371 - 2TET C40 64 3.242 0.653 2.347 - 2TET C41 65 3.469 0.645 2.437 - 2TET N2 66 3.588 0.579 2.393 - 2TET C42 67 3.452 0.639 2.584 - 2TET C43 68 3.214 1.018 2.204 - 2TET C44 69 3.335 1.073 2.165 - 2TET H20 70 3.464 0.789 2.022 - 2TET H21 71 3.228 0.722 2.045 - 2TET H22 72 2.870 0.549 2.291 - 2TET H23 73 2.570 0.735 2.100 - 2TET H24 74 2.527 0.821 2.249 - 2TET H25 75 2.456 0.666 2.224 - 2TET H26 76 2.716 0.921 2.183 - 2TET H27 77 2.943 1.018 2.154 - 2TET H28 78 3.046 0.414 2.196 - 2TET H29 79 3.262 0.291 2.237 - 2TET H30 80 3.444 0.386 2.350 - 2TET H31 81 3.247 0.757 2.376 - 2TET H32 82 3.476 0.753 2.419 - 2TET H33 83 3.607 0.492 2.442 - 2TET H34 84 3.545 0.653 2.640 - 2TET H35 85 3.413 0.544 2.621 - 2TET H36 86 3.388 0.723 2.614 - 2TET H37 87 3.139 1.064 2.268 - 2TET H38 88 3.363 1.177 2.187 - 3TET C45 89 3.662 0.598 2.280 - 3TET O5 90 3.635 0.688 2.204 - 3TET C46 91 3.789 0.520 2.253 - 3TET C47 92 3.873 0.480 2.362 - 3TET C48 93 3.998 0.413 2.332 - 3TET C49 94 4.028 0.377 2.198 - 3TET C50 95 4.148 0.301 2.162 - 3TET C51 96 4.141 0.177 2.099 - 3TET C52 97 4.256 0.105 2.078 - 3TET C53 98 4.375 0.144 2.138 - 3TET O6 99 4.489 0.062 2.148 - 3TET C54 100 4.468 -0.079 2.105 - 3TET C55 101 4.385 0.268 2.199 - 3TET C56 102 4.273 0.351 2.206 - 3TET C57 103 4.019 0.111 2.049 - 3TET C58 104 3.994 0.095 1.912 - 3TET C59 105 3.869 0.048 1.869 - 3TET C60 106 3.768 0.015 1.963 - 3TET C61 107 3.797 0.018 2.099 - 3TET C62 108 3.924 0.064 2.138 - 3TET C63 109 3.691 -0.026 2.204 - 3TET N3 110 3.698 0.063 2.320 - 3TET C64 111 3.725 -0.168 2.247 - 3TET C65 112 3.938 0.412 2.096 - 3TET C66 113 3.826 0.491 2.120 - 3TET H39 114 3.843 0.507 2.463 - 3TET H40 115 4.056 0.383 2.419 - 3TET H41 116 4.246 0.012 2.024 - 3TET H42 117 4.392 -0.133 2.161 - 3TET H43 118 4.558 -0.139 2.121 - 3TET H44 119 4.436 -0.080 1.999 - 3TET H45 120 4.480 0.297 2.241 - 3TET H46 121 4.274 0.439 2.269 - 3TET H47 122 4.068 0.126 1.839 - 3TET H48 123 3.847 0.036 1.764 - 3TET H49 124 3.668 -0.014 1.931 - 3TET H50 125 3.952 0.075 2.243 - 3TET H51 126 3.594 -0.021 2.153 - 3TET H52 127 3.775 0.062 2.387 - 3TET H53 128 3.631 -0.205 2.289 - 3TET H54 129 3.804 -0.167 2.323 - 3TET H55 130 3.762 -0.227 2.162 - 3TET H56 131 3.960 0.378 1.995 - 3TET H57 132 3.765 0.528 2.039 - 4TET C67 133 3.590 0.128 2.367 - 4TET O7 134 3.484 0.114 2.309 - 4TET C68 135 3.598 0.207 2.493 - 4TET C69 136 3.482 0.237 2.564 - 4TET C70 137 3.485 0.287 2.694 - 4TET C71 138 3.607 0.336 2.743 - 4TET C72 139 3.618 0.402 2.875 - 4TET C73 140 3.732 0.394 2.965 - 4TET C74 141 3.719 0.456 3.091 - 4TET C75 142 3.609 0.532 3.129 - 4TET O8 143 3.603 0.570 3.259 - 4TET C76 144 3.474 0.603 3.304 - 4TET C77 145 3.514 0.557 3.033 - 4TET C78 146 3.518 0.492 2.908 - 4TET C79 147 3.851 0.313 2.951 - 4TET C80 148 3.978 0.363 2.979 - 4TET C81 149 4.097 0.289 2.981 - 4TET C82 150 4.094 0.158 2.937 - 4TET C83 151 3.965 0.100 2.914 - 4TET C84 152 3.852 0.179 2.919 - 4TET C85 153 3.955 -0.044 2.871 - 4TET N4 154 3.908 -0.042 2.731 - 4TET C86 155 3.851 -0.123 2.943 - 4TET C87 156 3.721 0.326 2.663 - 4TET C88 157 3.719 0.255 2.541 - 4TET H58 158 3.385 0.201 2.534 - 4TET H59 159 3.393 0.294 2.751 - 4TET H60 160 3.797 0.435 3.163 - 4TET H61 161 3.445 0.702 3.268 - 4TET H62 162 3.471 0.608 3.413 - 4TET H63 163 3.405 0.529 3.261 - 4TET H64 164 3.421 0.608 3.059 - 4TET H65 165 3.433 0.504 2.840 - 4TET H66 166 4.000 0.465 3.006 - 4TET H67 167 4.191 0.339 3.001 - 4TET H68 168 4.184 0.099 2.919 - 4TET H69 169 3.752 0.135 2.912 - 4TET H70 170 4.056 -0.086 2.880 - 4TET H71 171 3.817 0.001 2.717 - 4TET H72 172 3.750 -0.083 2.929 - 4TET H73 173 3.866 -0.120 3.050 - 4TET H74 174 3.845 -0.227 2.912 - 4TET H75 175 3.811 0.378 2.698 - 4TET H76 176 3.813 0.239 2.489 - 5CAP C89 177 3.209 1.420 2.537 - 5CAP O9 178 3.297 1.307 2.542 - 5CAP H77 179 3.128 1.387 2.472 - 5CAP H78 180 3.258 1.508 2.494 - 5CAP H79 181 3.173 1.447 2.636 - 6CAP C90 182 4.191 0.185 2.531 - 6CAP C91 183 4.226 0.037 2.568 - 6CAP C92 184 4.352 0.041 2.655 - 6CAP C93 185 4.250 -0.054 2.449 - 6CAP O10 186 4.127 -0.028 2.644 - 6CAP C94 187 3.990 -0.012 2.626 - 6CAP O11 188 3.931 0.012 2.522 - 6CAP H80 189 4.126 0.182 2.442 - 6CAP H81 190 4.279 0.241 2.498 - 6CAP H82 191 4.144 0.233 2.617 - 6CAP H83 192 4.444 0.082 2.611 - 6CAP H84 193 4.375 -0.059 2.693 - 6CAP H85 194 4.326 0.099 2.745 - 6CAP H86 195 4.301 -0.146 2.484 - 6CAP H87 196 4.153 -0.079 2.405 - 6CAP H88 197 4.304 -0.005 2.367 - 4.34002 4.34002 4.34002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286000.0 - 197 - 1TET C1 1 3.822 0.947 3.079 - 1TET O1 2 3.925 0.908 3.140 - 1TET C2 3 3.830 1.012 2.950 - 1TET C3 4 3.718 1.078 2.901 - 1TET C4 5 3.729 1.158 2.783 - 1TET C5 6 3.857 1.179 2.723 - 1TET C6 7 3.863 1.272 2.607 - 1TET C7 8 3.933 1.231 2.489 - 1TET C8 9 3.935 1.319 2.383 - 1TET C9 10 3.870 1.436 2.389 - 1TET O2 11 3.878 1.515 2.273 - 1TET C10 12 3.827 1.648 2.278 - 1TET C11 13 3.804 1.481 2.503 - 1TET C12 14 3.799 1.396 2.610 - 1TET C13 15 3.994 1.101 2.470 - 1TET C14 16 4.135 1.092 2.451 - 1TET C15 17 4.195 0.969 2.414 - 1TET C16 18 4.118 0.856 2.413 - 1TET C17 19 3.986 0.858 2.444 - 1TET C18 20 3.923 0.982 2.468 - 1TET C19 21 3.905 0.731 2.450 - 1TET N1 22 3.783 0.735 2.380 - 1TET C20 23 3.885 0.693 2.597 - 1TET C21 24 3.964 1.110 2.775 - 1TET C22 25 3.951 1.019 2.883 - 1TET H1 26 3.624 1.082 2.955 - 1TET H2 27 3.641 1.204 2.742 - 1TET H3 28 3.983 1.292 2.290 - 1TET H4 29 3.863 1.702 2.366 - 1TET H5 30 3.719 1.637 2.288 - 1TET H6 31 3.855 1.704 2.188 - 1TET H7 32 3.759 1.579 2.514 - 1TET H8 33 3.744 1.437 2.695 - 1TET H9 34 4.198 1.180 2.459 - 1TET H10 35 4.301 0.960 2.398 - 1TET H11 36 4.164 0.758 2.399 - 1TET H12 37 3.816 0.988 2.484 - 1TET H13 38 3.970 0.653 2.408 - 1TET H14 39 3.697 0.740 2.435 - 1TET H15 40 3.982 0.665 2.641 - 1TET H16 41 3.821 0.603 2.597 - 1TET H17 42 3.841 0.769 2.662 - 1TET H18 43 4.061 1.131 2.729 - 1TET H19 44 4.038 0.969 2.923 - 2TET C23 45 3.772 0.714 2.244 - 2TET O3 46 3.877 0.710 2.180 - 2TET C24 47 3.645 0.707 2.172 - 2TET C25 48 3.539 0.774 2.222 - 2TET C26 49 3.414 0.768 2.159 - 2TET C27 50 3.387 0.683 2.057 - 2TET C28 51 3.254 0.658 1.998 - 2TET C29 52 3.137 0.636 2.076 - 2TET C30 53 3.012 0.639 2.007 - 2TET C31 54 3.002 0.652 1.874 - 2TET O4 55 2.882 0.668 1.818 - 2TET C32 56 2.850 0.553 1.731 - 2TET C33 57 3.122 0.663 1.793 - 2TET C34 58 3.244 0.671 1.858 - 2TET C35 59 3.133 0.619 2.222 - 2TET C36 60 3.046 0.693 2.302 - 2TET C37 61 3.041 0.675 2.437 - 2TET C38 62 3.121 0.578 2.499 - 2TET C39 63 3.219 0.507 2.426 - 2TET C40 64 3.223 0.530 2.286 - 2TET C41 65 3.298 0.399 2.499 - 2TET N2 66 3.399 0.339 2.421 - 2TET C42 67 3.198 0.292 2.542 - 2TET C43 68 3.498 0.616 2.004 - 2TET C44 69 3.627 0.629 2.059 - 2TET H20 70 3.552 0.835 2.310 - 2TET H21 71 3.327 0.824 2.192 - 2TET H22 72 2.919 0.622 2.060 - 2TET H23 73 2.786 0.485 1.788 - 2TET H24 74 2.943 0.506 1.699 - 2TET H25 75 2.795 0.585 1.642 - 2TET H26 76 3.118 0.676 1.686 - 2TET H27 77 3.335 0.692 1.802 - 2TET H28 78 2.975 0.763 2.261 - 2TET H29 79 2.964 0.725 2.494 - 2TET H30 80 3.114 0.569 2.607 - 2TET H31 81 3.298 0.487 2.222 - 2TET H32 82 3.342 0.443 2.589 - 2TET H33 83 3.390 0.249 2.376 - 2TET H34 84 3.258 0.208 2.580 - 2TET H35 85 3.149 0.254 2.452 - 2TET H36 86 3.127 0.319 2.621 - 2TET H37 87 3.504 0.552 1.918 - 2TET H38 88 3.709 0.572 2.017 - 3TET C45 89 3.517 0.404 2.382 - 3TET O5 90 3.538 0.514 2.435 - 3TET C46 91 3.608 0.344 2.280 - 3TET C47 92 3.562 0.246 2.191 - 3TET C48 93 3.647 0.198 2.088 - 3TET C49 94 3.776 0.253 2.073 - 3TET C50 95 3.858 0.215 1.950 - 3TET C51 96 3.883 0.081 1.907 - 3TET C52 97 3.955 0.057 1.787 - 3TET C53 98 4.010 0.155 1.719 - 3TET O6 99 4.081 0.112 1.605 - 3TET C54 100 4.096 0.204 1.497 - 3TET C55 101 3.994 0.287 1.756 - 3TET C56 102 3.923 0.317 1.871 - 3TET C57 103 3.853 -0.031 1.992 - 3TET C58 104 3.789 -0.146 1.933 - 3TET C59 105 3.774 -0.256 2.009 - 3TET C60 106 3.820 -0.257 2.144 - 3TET C61 107 3.883 -0.148 2.202 - 3TET C62 108 3.896 -0.035 2.128 - 3TET C63 109 3.938 -0.167 2.344 - 3TET N3 110 3.872 -0.072 2.437 - 3TET C64 111 4.089 -0.142 2.340 - 3TET C65 112 3.819 0.349 2.162 - 3TET C66 113 3.740 0.388 2.266 - 3TET H39 114 3.455 0.224 2.199 - 3TET H40 115 3.602 0.123 2.024 - 3TET H41 116 3.970 -0.043 1.749 - 3TET H42 117 4.145 0.299 1.519 - 3TET H43 118 3.993 0.226 1.467 - 3TET H44 119 4.149 0.160 1.412 - 3TET H45 120 4.034 0.376 1.709 - 3TET H46 121 3.920 0.422 1.896 - 3TET H47 122 3.762 -0.136 1.828 - 3TET H48 123 3.740 -0.350 1.968 - 3TET H49 124 3.803 -0.347 2.202 - 3TET H50 125 3.948 0.049 2.174 - 3TET H51 126 3.929 -0.268 2.383 - 3TET H52 127 3.937 -0.003 2.478 - 3TET H53 128 4.142 -0.188 2.256 - 3TET H54 129 4.140 -0.181 2.430 - 3TET H55 130 4.107 -0.036 2.325 - 3TET H56 131 3.921 0.387 2.160 - 3TET H57 132 3.782 0.457 2.339 - 4TET C67 133 3.747 -0.090 2.500 - 4TET O7 134 3.696 -0.203 2.480 - 4TET C68 135 3.693 0.008 2.598 - 4TET C69 136 3.604 -0.039 2.704 - 4TET C70 137 3.541 0.053 2.786 - 4TET C71 138 3.553 0.191 2.766 - 4TET C72 139 3.490 0.278 2.870 - 4TET C73 140 3.559 0.381 2.942 - 4TET C74 141 3.489 0.456 3.033 - 4TET C75 142 3.352 0.441 3.055 - 4TET O8 143 3.281 0.520 3.144 - 4TET C76 144 3.321 0.657 3.167 - 4TET C77 145 3.284 0.339 2.985 - 4TET C78 146 3.352 0.260 2.889 - 4TET C79 147 3.704 0.411 2.934 - 4TET C80 148 3.743 0.541 2.917 - 4TET C81 149 3.879 0.574 2.926 - 4TET C82 150 3.978 0.476 2.934 - 4TET C83 151 3.936 0.342 2.949 - 4TET C84 152 3.802 0.310 2.948 - 4TET C85 153 4.050 0.242 2.964 - 4TET N4 154 4.052 0.141 2.859 - 4TET C86 155 4.052 0.186 3.107 - 4TET C87 156 3.636 0.238 2.667 - 4TET C88 157 3.704 0.147 2.582 - 4TET H58 158 3.583 -0.145 2.720 - 4TET H59 159 3.475 0.022 2.867 - 4TET H60 160 3.537 0.533 3.092 - 4TET H61 161 3.410 0.654 3.231 - 4TET H62 162 3.233 0.710 3.206 - 4TET H63 163 3.352 0.700 3.073 - 4TET H64 164 3.181 0.313 3.004 - 4TET H65 165 3.293 0.189 2.831 - 4TET H66 166 3.673 0.622 2.900 - 4TET H67 167 3.918 0.674 2.917 - 4TET H68 168 4.086 0.494 2.937 - 4TET H69 169 3.770 0.206 2.958 - 4TET H70 170 4.146 0.295 2.958 - 4TET H71 171 4.015 0.048 2.880 - 4TET H72 172 4.022 0.270 3.170 - 4TET H73 173 4.152 0.152 3.136 - 4TET H74 174 3.976 0.108 3.115 - 4TET H75 175 3.646 0.347 2.663 - 4TET H76 176 3.764 0.188 2.503 - 5CAP C89 177 3.668 0.855 3.242 - 5CAP O9 178 3.694 0.938 3.129 - 5CAP H77 179 3.561 0.853 3.265 - 5CAP H78 180 3.723 0.894 3.327 - 5CAP H79 181 3.711 0.756 3.223 - 6CAP C90 182 4.016 0.352 2.468 - 6CAP C91 183 4.139 0.332 2.555 - 6CAP C92 184 4.198 0.475 2.582 - 6CAP C93 185 4.243 0.243 2.488 - 6CAP O10 186 4.108 0.289 2.688 - 6CAP C94 187 4.066 0.165 2.722 - 6CAP O11 188 4.031 0.076 2.652 - 6CAP H80 189 3.946 0.426 2.508 - 6CAP H81 190 3.974 0.252 2.465 - 6CAP H82 191 4.041 0.382 2.365 - 6CAP H83 192 4.304 0.461 2.598 - 6CAP H84 193 4.146 0.526 2.663 - 6CAP H85 194 4.190 0.538 2.493 - 6CAP H86 195 4.258 0.278 2.386 - 6CAP H87 196 4.335 0.248 2.549 - 6CAP H88 197 4.206 0.140 2.491 - 4.34812 4.34812 4.34812 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288000.0 - 197 - 1TET C1 1 3.855 0.965 3.037 - 1TET O1 2 3.969 0.927 3.073 - 1TET C2 3 3.840 1.066 2.925 - 1TET C3 4 3.713 1.105 2.871 - 1TET C4 5 3.703 1.193 2.765 - 1TET C5 6 3.816 1.249 2.704 - 1TET C6 7 3.808 1.339 2.587 - 1TET C7 8 3.858 1.312 2.456 - 1TET C8 9 3.842 1.408 2.361 - 1TET C9 10 3.778 1.536 2.387 - 1TET O2 11 3.771 1.617 2.281 - 1TET C10 12 3.678 1.727 2.278 - 1TET C11 13 3.725 1.559 2.513 - 1TET C12 14 3.736 1.459 2.610 - 1TET C13 15 3.928 1.193 2.422 - 1TET C14 16 4.059 1.205 2.374 - 1TET C15 17 4.142 1.092 2.365 - 1TET C16 18 4.090 0.968 2.387 - 1TET C17 19 3.964 0.949 2.439 - 1TET C18 20 3.879 1.065 2.455 - 1TET C19 21 3.908 0.806 2.470 - 1TET N1 22 3.783 0.788 2.398 - 1TET C20 23 3.903 0.784 2.618 - 1TET C21 24 3.935 1.200 2.756 - 1TET C22 25 3.950 1.115 2.863 - 1TET H1 26 3.622 1.058 2.910 - 1TET H2 27 3.607 1.216 2.720 - 1TET H3 28 3.884 1.393 2.263 - 1TET H4 29 3.691 1.778 2.183 - 1TET H5 30 3.705 1.810 2.344 - 1TET H6 31 3.573 1.696 2.283 - 1TET H7 32 3.679 1.650 2.546 - 1TET H8 33 3.698 1.462 2.711 - 1TET H9 34 4.108 1.301 2.357 - 1TET H10 35 4.243 1.099 2.325 - 1TET H11 36 4.155 0.883 2.369 - 1TET H12 37 3.777 1.048 2.488 - 1TET H13 38 3.978 0.729 2.434 - 1TET H14 39 3.694 0.781 2.447 - 1TET H15 40 3.828 0.845 2.670 - 1TET H16 41 4.001 0.808 2.660 - 1TET H17 42 3.884 0.677 2.633 - 1TET H18 43 4.021 1.225 2.696 - 1TET H19 44 4.054 1.092 2.889 - 2TET C23 45 3.784 0.739 2.269 - 2TET O3 46 3.884 0.725 2.199 - 2TET C24 47 3.658 0.703 2.208 - 2TET C25 48 3.538 0.764 2.264 - 2TET C26 49 3.417 0.732 2.200 - 2TET C27 50 3.406 0.641 2.102 - 2TET C28 51 3.276 0.628 2.030 - 2TET C29 52 3.156 0.601 2.099 - 2TET C30 53 3.036 0.594 2.030 - 2TET C31 54 3.025 0.630 1.898 - 2TET O4 55 2.899 0.634 1.840 - 2TET C32 56 2.888 0.651 1.700 - 2TET C33 57 3.143 0.670 1.829 - 2TET C34 58 3.267 0.670 1.893 - 2TET C35 59 3.145 0.571 2.246 - 2TET C36 60 3.046 0.634 2.325 - 2TET C37 61 3.033 0.605 2.455 - 2TET C38 62 3.116 0.511 2.514 - 2TET C39 63 3.219 0.448 2.445 - 2TET C40 64 3.236 0.481 2.309 - 2TET C41 65 3.307 0.350 2.515 - 2TET N2 66 3.420 0.316 2.435 - 2TET C42 67 3.235 0.218 2.548 - 2TET C43 68 3.524 0.589 2.042 - 2TET C44 69 3.649 0.622 2.095 - 2TET H20 70 3.544 0.829 2.351 - 2TET H21 71 3.330 0.785 2.237 - 2TET H22 72 2.946 0.549 2.070 - 2TET H23 73 2.889 0.758 1.676 - 2TET H24 74 2.793 0.613 1.663 - 2TET H25 75 2.972 0.606 1.645 - 2TET H26 76 3.140 0.711 1.729 - 2TET H27 77 3.353 0.702 1.836 - 2TET H28 78 2.968 0.700 2.287 - 2TET H29 79 2.956 0.645 2.521 - 2TET H30 80 3.103 0.487 2.619 - 2TET H31 81 3.313 0.427 2.255 - 2TET H32 82 3.340 0.397 2.609 - 2TET H33 83 3.425 0.220 2.402 - 2TET H34 84 3.150 0.224 2.616 - 2TET H35 85 3.307 0.150 2.596 - 2TET H36 86 3.197 0.172 2.457 - 2TET H37 87 3.514 0.519 1.960 - 2TET H38 88 3.740 0.583 2.051 - 3TET C45 89 3.529 0.402 2.399 - 3TET O5 90 3.548 0.506 2.460 - 3TET C46 91 3.624 0.359 2.298 - 3TET C47 92 3.584 0.276 2.191 - 3TET C48 93 3.676 0.231 2.096 - 3TET C49 94 3.805 0.281 2.102 - 3TET C50 95 3.904 0.245 1.997 - 3TET C51 96 3.930 0.117 1.944 - 3TET C52 97 4.018 0.105 1.833 - 3TET C53 98 4.082 0.216 1.770 - 3TET O6 99 4.168 0.204 1.663 - 3TET C54 100 4.185 0.083 1.596 - 3TET C55 101 4.059 0.337 1.826 - 3TET C56 102 3.976 0.358 1.938 - 3TET C57 103 3.875 -0.008 2.002 - 3TET C58 104 3.812 -0.101 1.912 - 3TET C59 105 3.766 -0.227 1.961 - 3TET C60 106 3.775 -0.256 2.100 - 3TET C61 107 3.831 -0.170 2.185 - 3TET C62 108 3.885 -0.043 2.134 - 3TET C63 109 3.842 -0.207 2.332 - 3TET N3 110 3.776 -0.105 2.419 - 3TET C64 111 3.986 -0.242 2.371 - 3TET C65 112 3.848 0.353 2.212 - 3TET C66 113 3.760 0.388 2.315 - 3TET H39 114 3.477 0.259 2.182 - 3TET H40 115 3.649 0.170 2.010 - 3TET H41 116 4.030 0.006 1.791 - 3TET H42 117 4.203 0.009 1.674 - 3TET H43 118 4.274 0.087 1.533 - 3TET H44 119 4.095 0.053 1.542 - 3TET H45 120 4.108 0.422 1.779 - 3TET H46 121 3.964 0.455 1.985 - 3TET H47 122 3.796 -0.075 1.808 - 3TET H48 123 3.724 -0.300 1.893 - 3TET H49 124 3.748 -0.357 2.130 - 3TET H50 125 3.915 0.037 2.202 - 3TET H51 126 3.784 -0.300 2.341 - 3TET H52 127 3.848 -0.047 2.461 - 3TET H53 128 4.035 -0.313 2.303 - 3TET H54 129 3.980 -0.278 2.474 - 3TET H55 130 4.048 -0.153 2.360 - 3TET H56 131 3.952 0.384 2.225 - 3TET H57 132 3.798 0.449 2.397 - 4TET C67 133 3.667 -0.127 2.502 - 4TET O7 134 3.585 -0.221 2.486 - 4TET C68 135 3.632 -0.022 2.602 - 4TET C69 136 3.537 -0.042 2.707 - 4TET C70 137 3.503 0.055 2.795 - 4TET C71 138 3.555 0.182 2.780 - 4TET C72 139 3.495 0.291 2.861 - 4TET C73 140 3.572 0.389 2.916 - 4TET C74 141 3.513 0.486 2.999 - 4TET C75 142 3.376 0.481 3.025 - 4TET O8 143 3.308 0.560 3.115 - 4TET C76 144 3.379 0.674 3.164 - 4TET C77 145 3.294 0.393 2.957 - 4TET C78 146 3.353 0.295 2.874 - 4TET C79 147 3.721 0.400 2.906 - 4TET C80 148 3.793 0.521 2.902 - 4TET C81 149 3.937 0.523 2.883 - 4TET C82 150 4.010 0.400 2.887 - 4TET C83 151 3.943 0.283 2.914 - 4TET C84 152 3.800 0.283 2.927 - 4TET C85 153 4.022 0.152 2.917 - 4TET N4 154 3.992 0.074 2.794 - 4TET C86 155 3.989 0.080 3.044 - 4TET C87 156 3.642 0.209 2.679 - 4TET C88 157 3.683 0.104 2.599 - 4TET H58 158 3.485 -0.135 2.729 - 4TET H59 159 3.433 0.039 2.878 - 4TET H60 160 3.582 0.552 3.051 - 4TET H61 161 3.440 0.717 3.085 - 4TET H62 162 3.439 0.645 3.250 - 4TET H63 163 3.303 0.749 3.189 - 4TET H64 164 3.185 0.405 2.958 - 4TET H65 165 3.297 0.213 2.830 - 4TET H66 166 3.743 0.618 2.895 - 4TET H67 167 3.996 0.610 2.857 - 4TET H68 168 4.111 0.402 2.847 - 4TET H69 169 3.755 0.185 2.945 - 4TET H70 170 4.126 0.184 2.926 - 4TET H71 171 3.897 0.041 2.777 - 4TET H72 172 3.900 0.017 3.034 - 4TET H73 173 3.974 0.138 3.136 - 4TET H74 174 4.062 0.007 3.079 - 4TET H75 175 3.681 0.309 2.664 - 4TET H76 176 3.752 0.127 2.518 - 5CAP C89 177 3.754 0.833 3.207 - 5CAP O9 178 3.740 0.922 3.092 - 5CAP H77 179 3.760 0.726 3.185 - 5CAP H78 180 3.660 0.853 3.259 - 5CAP H79 181 3.842 0.854 3.268 - 6CAP C90 182 4.071 0.346 2.496 - 6CAP C91 183 4.190 0.267 2.557 - 6CAP C92 184 4.295 0.365 2.597 - 6CAP C93 185 4.254 0.171 2.446 - 6CAP O10 186 4.150 0.195 2.672 - 6CAP C94 187 4.047 0.112 2.673 - 6CAP O11 188 3.985 0.064 2.578 - 6CAP H80 189 4.009 0.274 2.443 - 6CAP H81 190 4.107 0.414 2.418 - 6CAP H82 191 4.018 0.403 2.573 - 6CAP H83 192 4.271 0.442 2.671 - 6CAP H84 193 4.327 0.419 2.506 - 6CAP H85 194 4.384 0.315 2.634 - 6CAP H86 195 4.350 0.134 2.484 - 6CAP H87 196 4.187 0.091 2.414 - 6CAP H88 197 4.274 0.234 2.359 - 4.34735 4.34735 4.34735 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298000.0 - 197 - 1TET C1 1 4.015 1.004 2.768 - 1TET O1 2 4.109 0.928 2.749 - 1TET C2 3 3.983 1.107 2.669 - 1TET C3 4 3.865 1.184 2.677 - 1TET C4 5 3.830 1.273 2.577 - 1TET C5 6 3.908 1.290 2.460 - 1TET C6 7 3.855 1.375 2.349 - 1TET C7 8 3.862 1.343 2.208 - 1TET C8 9 3.824 1.443 2.112 - 1TET C9 10 3.776 1.570 2.156 - 1TET O2 11 3.743 1.660 2.052 - 1TET C10 12 3.699 1.789 2.088 - 1TET C11 13 3.753 1.593 2.291 - 1TET C12 14 3.789 1.497 2.384 - 1TET C13 15 3.910 1.210 2.163 - 1TET C14 16 4.008 1.203 2.065 - 1TET C15 17 4.062 1.078 2.028 - 1TET C16 18 4.020 0.959 2.089 - 1TET C17 19 3.933 0.963 2.194 - 1TET C18 20 3.871 1.088 2.225 - 1TET C19 21 3.883 0.833 2.271 - 1TET N1 22 3.737 0.805 2.256 - 1TET C20 23 3.920 0.844 2.420 - 1TET C21 24 4.030 1.216 2.455 - 1TET C22 25 4.066 1.134 2.560 - 1TET H1 26 3.806 1.170 2.765 - 1TET H2 27 3.734 1.322 2.586 - 1TET H3 28 3.821 1.424 2.005 - 1TET H4 29 3.620 1.794 2.164 - 1TET H5 30 3.677 1.853 2.001 - 1TET H6 31 3.785 1.834 2.136 - 1TET H7 32 3.706 1.686 2.322 - 1TET H8 33 3.788 1.529 2.488 - 1TET H9 34 4.046 1.293 2.020 - 1TET H10 35 4.141 1.074 1.954 - 1TET H11 36 4.059 0.865 2.055 - 1TET H12 37 3.795 1.095 2.302 - 1TET H13 38 3.934 0.746 2.229 - 1TET H14 39 3.669 0.820 2.330 - 1TET H15 40 3.855 0.773 2.472 - 1TET H16 41 3.894 0.942 2.462 - 1TET H17 42 4.026 0.832 2.442 - 1TET H18 43 4.096 1.223 2.369 - 1TET H19 44 4.154 1.071 2.550 - 2TET C23 45 3.689 0.724 2.154 - 2TET O3 46 3.755 0.694 2.054 - 2TET C24 47 3.540 0.704 2.142 - 2TET C25 48 3.438 0.772 2.220 - 2TET C26 49 3.307 0.762 2.201 - 2TET C27 50 3.265 0.663 2.099 - 2TET C28 51 3.119 0.629 2.091 - 2TET C29 52 3.031 0.623 2.199 - 2TET C30 53 2.892 0.624 2.179 - 2TET C31 54 2.840 0.633 2.050 - 2TET O4 55 2.704 0.640 2.037 - 2TET C32 56 2.638 0.664 1.913 - 2TET C33 57 2.926 0.622 1.945 - 2TET C34 58 3.063 0.609 1.966 - 2TET C35 59 3.080 0.606 2.340 - 2TET C36 60 3.022 0.678 2.447 - 2TET C37 61 3.078 0.673 2.573 - 2TET C38 62 3.185 0.590 2.603 - 2TET C39 63 3.239 0.509 2.501 - 2TET C40 64 3.189 0.527 2.369 - 2TET C41 65 3.351 0.403 2.535 - 2TET N2 66 3.463 0.409 2.440 - 2TET C42 67 3.305 0.259 2.531 - 2TET C43 68 3.361 0.591 2.034 - 2TET C44 69 3.494 0.604 2.057 - 2TET H20 70 3.473 0.848 2.290 - 2TET H21 71 3.238 0.815 2.266 - 2TET H22 72 2.823 0.629 2.263 - 2TET H23 73 2.678 0.595 1.838 - 2TET H24 74 2.658 0.765 1.876 - 2TET H25 75 2.530 0.651 1.916 - 2TET H26 76 2.895 0.614 1.841 - 2TET H27 77 3.130 0.607 1.880 - 2TET H28 78 2.942 0.747 2.425 - 2TET H29 79 3.040 0.733 2.656 - 2TET H30 80 3.222 0.580 2.704 - 2TET H31 81 3.245 0.471 2.294 - 2TET H32 82 3.383 0.416 2.637 - 2TET H33 83 3.476 0.337 2.369 - 2TET H34 84 3.270 0.239 2.430 - 2TET H35 85 3.227 0.239 2.606 - 2TET H36 86 3.391 0.198 2.561 - 2TET H37 87 3.326 0.515 1.963 - 2TET H38 88 3.568 0.542 2.004 - 3TET C45 89 3.577 0.484 2.460 - 3TET O5 90 3.587 0.552 2.562 - 3TET C46 91 3.691 0.460 2.371 - 3TET C47 92 3.680 0.406 2.244 - 3TET C48 93 3.784 0.386 2.155 - 3TET C49 94 3.915 0.419 2.200 - 3TET C50 95 4.030 0.401 2.105 - 3TET C51 96 4.051 0.288 2.023 - 3TET C52 97 4.156 0.286 1.931 - 3TET C53 98 4.243 0.396 1.920 - 3TET O6 99 4.348 0.374 1.824 - 3TET C54 100 4.413 0.496 1.786 - 3TET C55 101 4.217 0.517 1.991 - 3TET C56 102 4.110 0.514 2.085 - 3TET C57 103 3.966 0.169 2.039 - 3TET C58 104 3.901 0.114 1.926 - 3TET C59 105 3.845 -0.008 1.934 - 3TET C60 106 3.843 -0.077 2.053 - 3TET C61 107 3.891 -0.017 2.177 - 3TET C62 108 3.962 0.100 2.167 - 3TET C63 109 3.874 -0.103 2.303 - 3TET N3 110 3.796 -0.026 2.393 - 3TET C64 111 4.019 -0.124 2.365 - 3TET C65 112 3.936 0.473 2.332 - 3TET C66 113 3.819 0.491 2.419 - 3TET H39 114 3.582 0.386 2.199 - 3TET H40 115 3.775 0.346 2.054 - 3TET H41 116 4.167 0.203 1.861 - 3TET H42 117 4.493 0.515 1.857 - 3TET H43 118 4.337 0.572 1.773 - 3TET H44 119 4.458 0.474 1.688 - 3TET H45 120 4.268 0.613 1.982 - 3TET H46 121 4.085 0.602 2.145 - 3TET H47 122 3.907 0.173 1.835 - 3TET H48 123 3.803 -0.051 1.843 - 3TET H49 124 3.804 -0.179 2.054 - 3TET H50 125 4.016 0.134 2.254 - 3TET H51 126 3.826 -0.197 2.274 - 3TET H52 127 3.850 0.037 2.451 - 3TET H53 128 4.003 -0.173 2.462 - 3TET H54 129 4.072 -0.033 2.395 - 3TET H55 130 4.089 -0.181 2.303 - 3TET H56 131 4.039 0.486 2.365 - 3TET H57 132 3.832 0.535 2.516 - 4TET C67 133 3.667 -0.059 2.428 - 4TET O7 134 3.608 -0.145 2.371 - 4TET C68 135 3.614 0.003 2.558 - 4TET C69 136 3.507 -0.060 2.622 - 4TET C70 137 3.458 -0.009 2.734 - 4TET C71 138 3.517 0.100 2.800 - 4TET C72 139 3.469 0.140 2.933 - 4TET C73 140 3.545 0.147 3.051 - 4TET C74 141 3.474 0.163 3.172 - 4TET C75 142 3.336 0.180 3.176 - 4TET O8 143 3.272 0.193 3.292 - 4TET C76 144 3.155 0.121 3.319 - 4TET C77 145 3.261 0.186 3.058 - 4TET C78 146 3.328 0.157 2.931 - 4TET C79 147 3.692 0.129 3.054 - 4TET C80 148 3.779 0.215 3.124 - 4TET C81 149 3.916 0.197 3.134 - 4TET C82 150 3.972 0.088 3.065 - 4TET C83 151 3.890 0.001 2.991 - 4TET C84 152 3.749 0.019 2.990 - 4TET C85 153 3.952 -0.115 2.914 - 4TET N4 154 3.950 -0.080 2.777 - 4TET C86 155 3.883 -0.252 2.946 - 4TET C87 156 3.615 0.171 2.736 - 4TET C88 157 3.665 0.121 2.617 - 4TET H58 158 3.464 -0.151 2.581 - 4TET H59 159 3.375 -0.065 2.773 - 4TET H60 160 3.533 0.157 3.262 - 4TET H61 161 3.173 0.013 3.322 - 4TET H62 162 3.075 0.139 3.248 - 4TET H63 163 3.121 0.149 3.420 - 4TET H64 164 3.153 0.201 3.059 - 4TET H65 165 3.273 0.147 2.838 - 4TET H66 166 3.744 0.300 3.181 - 4TET H67 167 3.979 0.263 3.193 - 4TET H68 168 4.080 0.071 3.072 - 4TET H69 169 3.686 -0.050 2.935 - 4TET H70 170 4.057 -0.124 2.946 - 4TET H71 171 3.861 -0.085 2.727 - 4TET H72 172 3.870 -0.265 3.054 - 4TET H73 173 3.943 -0.335 2.909 - 4TET H74 174 3.786 -0.265 2.897 - 4TET H75 175 3.648 0.257 2.793 - 4TET H76 176 3.737 0.170 2.553 - 5CAP C89 177 3.987 0.923 2.994 - 5CAP O9 178 3.966 1.025 2.895 - 5CAP H77 179 3.949 0.833 2.946 - 5CAP H78 180 3.934 0.942 3.088 - 5CAP H79 181 4.095 0.915 3.009 - 6CAP C90 182 4.053 0.328 2.773 - 6CAP C91 183 4.168 0.227 2.767 - 6CAP C92 184 4.271 0.250 2.877 - 6CAP C93 185 4.235 0.237 2.626 - 6CAP O10 186 4.126 0.087 2.786 - 6CAP C94 187 4.024 0.029 2.722 - 6CAP O11 188 3.978 0.067 2.617 - 6CAP H80 189 4.001 0.327 2.869 - 6CAP H81 190 3.974 0.313 2.699 - 6CAP H82 191 4.089 0.431 2.758 - 6CAP H83 192 4.325 0.344 2.857 - 6CAP H84 193 4.348 0.173 2.877 - 6CAP H85 194 4.213 0.253 2.970 - 6CAP H86 195 4.159 0.207 2.552 - 6CAP H87 196 4.278 0.337 2.616 - 6CAP H88 197 4.315 0.162 2.619 - 4.33210 4.33210 4.33210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 24000.0 - 197 - 1TET C1 1 3.456 1.116 2.078 - 1TET O1 2 3.340 1.075 2.064 - 1TET C2 3 3.499 1.158 2.216 - 1TET C3 4 3.410 1.148 2.330 - 1TET C4 5 3.449 1.195 2.460 - 1TET C5 6 3.589 1.230 2.477 - 1TET C6 7 3.635 1.285 2.608 - 1TET C7 8 3.764 1.258 2.670 - 1TET C8 9 3.790 1.317 2.794 - 1TET C9 10 3.700 1.399 2.860 - 1TET O2 11 3.743 1.446 2.980 - 1TET C10 12 3.661 1.546 3.043 - 1TET C11 13 3.572 1.434 2.793 - 1TET C12 14 3.552 1.375 2.670 - 1TET C13 15 3.866 1.162 2.618 - 1TET C14 16 4.001 1.207 2.591 - 1TET C15 17 4.093 1.111 2.544 - 1TET C16 18 4.063 0.982 2.522 - 1TET C17 19 3.930 0.938 2.540 - 1TET C18 20 3.828 1.029 2.585 - 1TET C19 21 3.894 0.796 2.516 - 1TET N1 22 3.765 0.784 2.448 - 1TET C20 23 3.884 0.725 2.645 - 1TET C21 24 3.673 1.226 2.366 - 1TET C22 25 3.632 1.199 2.234 - 1TET H1 26 3.307 1.115 2.320 - 1TET H2 27 3.384 1.184 2.545 - 1TET H3 28 3.882 1.291 2.847 - 1TET H4 29 3.711 1.584 3.133 - 1TET H5 30 3.562 1.505 3.065 - 1TET H6 31 3.649 1.628 2.972 - 1TET H7 32 3.490 1.487 2.839 - 1TET H8 33 3.460 1.393 2.613 - 1TET H9 34 4.021 1.309 2.624 - 1TET H10 35 4.194 1.137 2.510 - 1TET H11 36 4.142 0.916 2.487 - 1TET H12 37 3.725 0.997 2.593 - 1TET H13 38 3.967 0.739 2.457 - 1TET H14 39 3.681 0.760 2.501 - 1TET H15 40 3.979 0.710 2.696 - 1TET H16 41 3.857 0.621 2.628 - 1TET H17 42 3.818 0.773 2.719 - 1TET H18 43 3.781 1.232 2.382 - 1TET H19 44 3.708 1.189 2.158 - 2TET C23 45 3.766 0.772 2.305 - 2TET O3 46 3.869 0.755 2.241 - 2TET C24 47 3.632 0.767 2.240 - 2TET C25 48 3.619 0.721 2.109 - 2TET C26 49 3.500 0.709 2.042 - 2TET C27 50 3.379 0.733 2.106 - 2TET C28 51 3.248 0.726 2.034 - 2TET C29 52 3.127 0.685 2.094 - 2TET C30 53 3.011 0.683 2.014 - 2TET C31 54 3.015 0.716 1.876 - 2TET O4 55 2.892 0.697 1.817 - 2TET C32 56 2.885 0.703 1.672 - 2TET C33 57 3.128 0.763 1.824 - 2TET C34 58 3.244 0.769 1.902 - 2TET C35 59 3.120 0.637 2.232 - 2TET C36 60 3.020 0.689 2.315 - 2TET C37 61 2.998 0.634 2.442 - 2TET C38 62 3.087 0.542 2.489 - 2TET C39 63 3.190 0.489 2.413 - 2TET C40 64 3.205 0.537 2.282 - 2TET C41 65 3.281 0.385 2.479 - 2TET N2 66 3.405 0.358 2.405 - 2TET C42 67 3.197 0.258 2.477 - 2TET C43 68 3.388 0.788 2.239 - 2TET C44 69 3.517 0.809 2.300 - 2TET H20 70 3.711 0.686 2.060 - 2TET H21 71 3.496 0.661 1.945 - 2TET H22 72 2.921 0.636 2.050 - 2TET H23 73 2.899 0.801 1.627 - 2TET H24 74 2.798 0.649 1.632 - 2TET H25 75 2.974 0.651 1.636 - 2TET H26 76 3.134 0.794 1.719 - 2TET H27 77 3.329 0.823 1.862 - 2TET H28 78 2.951 0.762 2.273 - 2TET H29 79 2.921 0.671 2.509 - 2TET H30 80 3.076 0.509 2.592 - 2TET H31 81 3.284 0.491 2.225 - 2TET H32 82 3.313 0.411 2.580 - 2TET H33 83 3.395 0.314 2.313 - 2TET H34 84 3.112 0.270 2.546 - 2TET H35 85 3.255 0.174 2.517 - 2TET H36 86 3.163 0.239 2.375 - 2TET H37 87 3.299 0.824 2.289 - 2TET H38 88 3.516 0.869 2.390 - 3TET C45 89 3.516 0.440 2.418 - 3TET O5 90 3.526 0.510 2.521 - 3TET C46 91 3.626 0.416 2.328 - 3TET C47 92 3.760 0.426 2.376 - 3TET C48 93 3.864 0.404 2.290 - 3TET C49 94 3.847 0.370 2.153 - 3TET C50 95 3.967 0.346 2.067 - 3TET C51 96 3.988 0.226 2.000 - 3TET C52 97 4.104 0.223 1.912 - 3TET C53 98 4.198 0.326 1.894 - 3TET O6 99 4.298 0.309 1.795 - 3TET C54 100 4.400 0.417 1.793 - 3TET C55 101 4.164 0.449 1.957 - 3TET C56 102 4.052 0.460 2.043 - 3TET C57 103 3.909 0.105 2.010 - 3TET C58 104 3.856 0.043 1.895 - 3TET C59 105 3.785 -0.077 1.905 - 3TET C60 106 3.769 -0.144 2.028 - 3TET C61 107 3.816 -0.078 2.144 - 3TET C62 108 3.889 0.045 2.131 - 3TET C63 109 3.797 -0.141 2.282 - 3TET N3 110 3.803 -0.042 2.386 - 3TET C64 111 3.905 -0.235 2.315 - 3TET C65 112 3.718 0.350 2.106 - 3TET C66 113 3.606 0.373 2.196 - 3TET H39 114 3.777 0.461 2.477 - 3TET H40 115 3.966 0.411 2.325 - 3TET H41 116 4.126 0.132 1.857 - 3TET H42 117 4.350 0.509 1.759 - 3TET H43 118 4.484 0.391 1.728 - 3TET H44 119 4.436 0.430 1.896 - 3TET H45 120 4.216 0.541 1.934 - 3TET H46 121 4.032 0.552 2.097 - 3TET H47 122 3.866 0.094 1.799 - 3TET H48 123 3.734 -0.127 1.823 - 3TET H49 124 3.712 -0.236 2.028 - 3TET H50 125 3.927 0.105 2.212 - 3TET H51 126 3.701 -0.192 2.285 - 3TET H52 127 3.885 -0.039 2.448 - 3TET H53 128 3.908 -0.327 2.255 - 3TET H54 129 3.892 -0.268 2.418 - 3TET H55 130 4.004 -0.193 2.300 - 3TET H56 131 3.701 0.317 2.005 - 3TET H57 132 3.509 0.368 2.148 - 4TET C67 133 3.698 0.040 2.434 - 4TET O7 134 3.597 0.033 2.368 - 4TET C68 135 3.718 0.138 2.546 - 4TET C69 136 3.605 0.186 2.612 - 4TET C70 137 3.616 0.270 2.725 - 4TET C71 138 3.739 0.313 2.767 - 4TET C72 139 3.763 0.407 2.878 - 4TET C73 140 3.856 0.385 2.987 - 4TET C74 141 3.866 0.488 3.087 - 4TET C75 142 3.804 0.611 3.068 - 4TET O8 143 3.827 0.703 3.160 - 4TET C76 144 3.711 0.774 3.210 - 4TET C77 145 3.718 0.631 2.957 - 4TET C78 146 3.697 0.529 2.871 - 4TET C79 147 3.924 0.259 3.012 - 4TET C80 148 4.062 0.256 3.048 - 4TET C81 149 4.132 0.137 3.067 - 4TET C82 150 4.068 0.019 3.048 - 4TET C83 151 3.931 0.015 3.011 - 4TET C84 152 3.862 0.135 2.999 - 4TET C85 153 3.871 -0.121 2.978 - 4TET N4 154 3.845 -0.134 2.834 - 4TET C86 155 3.739 -0.131 3.055 - 4TET C87 156 3.850 0.262 2.702 - 4TET C88 157 3.845 0.173 2.595 - 4TET H58 158 3.505 0.168 2.575 - 4TET H59 159 3.525 0.306 2.772 - 4TET H60 160 3.938 0.472 3.168 - 4TET H61 161 3.616 0.736 3.171 - 4TET H62 162 3.711 0.879 3.180 - 4TET H63 163 3.706 0.767 3.318 - 4TET H64 164 3.666 0.723 2.934 - 4TET H65 165 3.642 0.568 2.786 - 4TET H66 166 4.115 0.350 3.064 - 4TET H67 167 4.231 0.153 3.106 - 4TET H68 168 4.131 -0.069 3.063 - 4TET H69 169 3.759 0.132 2.963 - 4TET H70 170 3.945 -0.194 3.015 - 4TET H71 171 3.767 -0.082 2.794 - 4TET H72 172 3.761 -0.092 3.154 - 4TET H73 173 3.710 -0.236 3.070 - 4TET H74 174 3.656 -0.077 3.010 - 4TET H75 175 3.945 0.303 2.735 - 4TET H76 176 3.932 0.132 2.546 - 5CAP C89 177 3.494 1.095 1.849 - 5CAP O9 178 3.535 1.148 1.980 - 5CAP H77 179 3.473 0.987 1.853 - 5CAP H78 180 3.577 1.112 1.779 - 5CAP H79 181 3.406 1.147 1.811 - 6CAP C90 182 4.194 -0.200 2.576 - 6CAP C91 183 4.193 -0.152 2.725 - 6CAP C92 184 4.211 0.003 2.735 - 6CAP C93 185 4.300 -0.222 2.800 - 6CAP O10 186 4.072 -0.193 2.795 - 6CAP C94 187 3.952 -0.141 2.748 - 6CAP O11 188 3.923 -0.117 2.632 - 6CAP H80 189 4.115 -0.158 2.513 - 6CAP H81 190 4.186 -0.309 2.568 - 6CAP H82 191 4.283 -0.164 2.521 - 6CAP H83 192 4.242 0.027 2.837 - 6CAP H84 193 4.117 0.050 2.703 - 6CAP H85 194 4.298 0.033 2.676 - 6CAP H86 195 4.291 -0.331 2.809 - 6CAP H87 196 4.390 -0.199 2.741 - 6CAP H88 197 4.311 -0.179 2.898 - 4.34130 4.34130 4.34130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70000.0 - 197 - 1TET C1 1 3.779 1.622 2.615 - 1TET O1 2 3.839 1.631 2.509 - 1TET C2 3 3.716 1.492 2.644 - 1TET C3 4 3.715 1.383 2.552 - 1TET C4 5 3.645 1.267 2.583 - 1TET C5 6 3.590 1.245 2.712 - 1TET C6 7 3.530 1.119 2.758 - 1TET C7 8 3.588 0.989 2.732 - 1TET C8 9 3.513 0.874 2.756 - 1TET C9 10 3.389 0.877 2.812 - 1TET O2 11 3.326 0.760 2.836 - 1TET C10 12 3.213 0.762 2.932 - 1TET C11 13 3.336 1.003 2.847 - 1TET C12 14 3.404 1.119 2.812 - 1TET C13 15 3.727 0.974 2.681 - 1TET C14 16 3.830 1.051 2.736 - 1TET C15 17 3.964 1.030 2.697 - 1TET C16 18 3.988 0.946 2.585 - 1TET C17 19 3.890 0.867 2.528 - 1TET C18 20 3.754 0.883 2.580 - 1TET C19 21 3.926 0.780 2.415 - 1TET N1 22 3.814 0.766 2.325 - 1TET C20 23 3.960 0.643 2.474 - 1TET C21 24 3.595 1.353 2.802 - 1TET C22 25 3.647 1.475 2.767 - 1TET H1 26 3.754 1.387 2.451 - 1TET H2 27 3.638 1.183 2.513 - 1TET H3 28 3.551 0.775 2.734 - 1TET H4 29 3.125 0.799 2.879 - 1TET H5 30 3.229 0.820 3.024 - 1TET H6 31 3.194 0.660 2.967 - 1TET H7 32 3.236 1.021 2.886 - 1TET H8 33 3.347 1.207 2.838 - 1TET H9 34 3.800 1.123 2.811 - 1TET H10 35 4.041 1.091 2.742 - 1TET H11 36 4.091 0.934 2.550 - 1TET H12 37 3.678 0.825 2.527 - 1TET H13 38 4.013 0.818 2.361 - 1TET H14 39 3.726 0.745 2.370 - 1TET H15 40 3.879 0.601 2.534 - 1TET H16 41 4.048 0.649 2.540 - 1TET H17 42 3.991 0.568 2.400 - 1TET H18 43 3.550 1.349 2.901 - 1TET H19 44 3.646 1.554 2.840 - 2TET C23 45 3.818 0.751 2.185 - 2TET O3 46 3.923 0.740 2.127 - 2TET C24 47 3.687 0.756 2.120 - 2TET C25 48 3.682 0.705 1.987 - 2TET C26 49 3.561 0.711 1.918 - 2TET C27 50 3.440 0.751 1.978 - 2TET C28 51 3.318 0.748 1.891 - 2TET C29 52 3.185 0.735 1.950 - 2TET C30 53 3.078 0.717 1.859 - 2TET C31 54 3.084 0.744 1.727 - 2TET O4 55 2.968 0.734 1.649 - 2TET C32 56 2.975 0.727 1.508 - 2TET C33 57 3.213 0.774 1.672 - 2TET C34 58 3.327 0.773 1.754 - 2TET C35 59 3.156 0.719 2.092 - 2TET C36 60 3.055 0.794 2.143 - 2TET C37 61 3.022 0.781 2.278 - 2TET C38 62 3.090 0.692 2.357 - 2TET C39 63 3.186 0.604 2.307 - 2TET C40 64 3.214 0.613 2.169 - 2TET C41 65 3.265 0.514 2.398 - 2TET N2 66 3.383 0.461 2.331 - 2TET C42 67 3.177 0.403 2.440 - 2TET C43 68 3.448 0.806 2.109 - 2TET C44 69 3.569 0.803 2.179 - 2TET H20 70 3.766 0.665 1.931 - 2TET H21 71 3.559 0.666 1.819 - 2TET H22 72 2.976 0.694 1.890 - 2TET H23 73 3.053 0.654 1.482 - 2TET H24 74 3.003 0.822 1.460 - 2TET H25 75 2.875 0.706 1.469 - 2TET H26 76 3.224 0.796 1.567 - 2TET H27 77 3.423 0.795 1.708 - 2TET H28 78 3.005 0.870 2.084 - 2TET H29 79 2.950 0.847 2.325 - 2TET H30 80 3.064 0.690 2.464 - 2TET H31 81 3.290 0.552 2.122 - 2TET H32 82 3.292 0.579 2.481 - 2TET H33 83 3.369 0.380 2.270 - 2TET H34 84 3.147 0.330 2.365 - 2TET H35 85 3.085 0.438 2.487 - 2TET H36 86 3.234 0.346 2.514 - 2TET H37 87 3.364 0.842 2.168 - 2TET H38 88 3.573 0.835 2.283 - 3TET C45 89 3.513 0.504 2.346 - 3TET O5 90 3.541 0.595 2.418 - 3TET C46 91 3.623 0.437 2.262 - 3TET C47 92 3.760 0.419 2.302 - 3TET C48 93 3.852 0.354 2.213 - 3TET C49 94 3.820 0.329 2.077 - 3TET C50 95 3.917 0.290 1.983 - 3TET C51 96 3.919 0.157 1.934 - 3TET C52 97 4.007 0.129 1.831 - 3TET C53 98 4.097 0.228 1.777 - 3TET O6 99 4.159 0.193 1.663 - 3TET C54 100 4.203 0.294 1.572 - 3TET C55 101 4.107 0.351 1.840 - 3TET C56 102 4.011 0.381 1.937 - 3TET C57 103 3.828 0.055 1.990 - 3TET C58 104 3.763 -0.032 1.899 - 3TET C59 105 3.705 -0.154 1.942 - 3TET C60 106 3.703 -0.188 2.077 - 3TET C61 107 3.766 -0.097 2.172 - 3TET C62 108 3.831 0.017 2.127 - 3TET C63 109 3.754 -0.133 2.318 - 3TET N3 110 3.782 -0.019 2.412 - 3TET C64 111 3.865 -0.238 2.350 - 3TET C65 112 3.687 0.353 2.037 - 3TET C66 113 3.592 0.396 2.128 - 3TET H39 114 3.795 0.446 2.402 - 3TET H40 115 3.956 0.335 2.239 - 3TET H41 116 3.994 0.041 1.770 - 3TET H42 117 4.309 0.314 1.590 - 3TET H43 118 4.136 0.380 1.576 - 3TET H44 119 4.204 0.257 1.470 - 3TET H45 120 4.175 0.426 1.799 - 3TET H46 121 4.005 0.480 1.982 - 3TET H47 122 3.763 -0.010 1.792 - 3TET H48 123 3.665 -0.221 1.867 - 3TET H49 124 3.656 -0.274 2.123 - 3TET H50 125 3.885 0.080 2.197 - 3TET H51 126 3.662 -0.188 2.341 - 3TET H52 127 3.853 -0.035 2.485 - 3TET H53 128 3.962 -0.191 2.369 - 3TET H54 129 3.868 -0.306 2.264 - 3TET H55 130 3.839 -0.296 2.440 - 3TET H56 131 3.660 0.342 1.932 - 3TET H57 132 3.496 0.419 2.082 - 4TET C67 133 3.691 0.081 2.451 - 4TET O7 134 3.578 0.087 2.401 - 4TET C68 135 3.735 0.185 2.547 - 4TET C69 136 3.630 0.258 2.610 - 4TET C70 137 3.661 0.348 2.716 - 4TET C71 138 3.793 0.358 2.753 - 4TET C72 139 3.829 0.457 2.860 - 4TET C73 140 3.912 0.433 2.970 - 4TET C74 141 3.942 0.541 3.061 - 4TET C75 142 3.887 0.667 3.040 - 4TET O8 143 3.890 0.776 3.125 - 4TET C76 144 3.947 0.769 3.254 - 4TET C77 145 3.818 0.687 2.923 - 4TET C78 146 3.797 0.587 2.829 - 4TET C79 147 3.979 0.300 3.001 - 4TET C80 148 4.109 0.291 3.057 - 4TET C81 149 4.165 0.172 3.086 - 4TET C82 150 4.094 0.052 3.069 - 4TET C83 151 3.961 0.057 3.024 - 4TET C84 152 3.910 0.182 2.987 - 4TET C85 153 3.883 -0.071 3.004 - 4TET N4 154 3.847 -0.078 2.862 - 4TET C86 155 3.751 -0.074 3.090 - 4TET C87 156 3.897 0.285 2.691 - 4TET C88 157 3.863 0.198 2.581 - 4TET H58 158 3.525 0.245 2.586 - 4TET H59 159 3.582 0.409 2.760 - 4TET H60 160 3.997 0.522 3.154 - 4TET H61 161 3.906 0.681 3.303 - 4TET H62 162 3.921 0.853 3.319 - 4TET H63 163 4.056 0.773 3.244 - 4TET H64 164 3.783 0.788 2.901 - 4TET H65 165 3.741 0.607 2.739 - 4TET H66 166 4.170 0.377 3.076 - 4TET H67 167 4.267 0.167 3.121 - 4TET H68 168 4.143 -0.043 3.093 - 4TET H69 169 3.812 0.180 2.941 - 4TET H70 170 3.943 -0.158 3.032 - 4TET H71 171 3.755 -0.056 2.827 - 4TET H72 172 3.693 -0.164 3.070 - 4TET H73 173 3.683 0.006 3.057 - 4TET H74 174 3.777 -0.057 3.194 - 4TET H75 175 3.997 0.298 2.732 - 4TET H76 176 3.940 0.147 2.525 - 5CAP C89 177 3.813 1.848 2.664 - 5CAP O9 178 3.764 1.720 2.708 - 5CAP H77 179 3.918 1.849 2.636 - 5CAP H78 180 3.813 1.920 2.747 - 5CAP H79 181 3.756 1.885 2.578 - 6CAP C90 182 4.179 -0.053 2.617 - 6CAP C91 183 4.168 -0.174 2.716 - 6CAP C92 184 4.297 -0.186 2.800 - 6CAP C93 185 4.146 -0.305 2.627 - 6CAP O10 186 4.056 -0.165 2.812 - 6CAP C94 187 3.935 -0.131 2.774 - 6CAP O11 188 3.891 -0.127 2.659 - 6CAP H80 189 4.275 -0.057 2.564 - 6CAP H81 190 4.187 0.041 2.673 - 6CAP H82 191 4.098 -0.052 2.543 - 6CAP H83 192 4.385 -0.187 2.735 - 6CAP H84 193 4.310 -0.275 2.863 - 6CAP H85 194 4.295 -0.098 2.866 - 6CAP H86 195 4.148 -0.393 2.691 - 6CAP H87 196 4.047 -0.297 2.581 - 6CAP H88 197 4.216 -0.317 2.544 - 4.36094 4.36094 4.36094 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82000.0 - 197 - 1TET C1 1 3.591 1.032 2.063 - 1TET O1 2 3.476 1.027 2.025 - 1TET C2 3 3.614 1.106 2.193 - 1TET C3 4 3.503 1.140 2.274 - 1TET C4 5 3.511 1.193 2.400 - 1TET C5 6 3.642 1.231 2.442 - 1TET C6 7 3.660 1.290 2.576 - 1TET C7 8 3.757 1.251 2.675 - 1TET C8 9 3.760 1.326 2.794 - 1TET C9 10 3.683 1.441 2.820 - 1TET O2 11 3.702 1.502 2.939 - 1TET C10 12 3.662 1.645 2.936 - 1TET C11 13 3.579 1.467 2.730 - 1TET C12 14 3.572 1.396 2.607 - 1TET C13 15 3.854 1.139 2.637 - 1TET C14 16 3.989 1.152 2.662 - 1TET C15 17 4.078 1.051 2.632 - 1TET C16 18 4.030 0.927 2.596 - 1TET C17 19 3.893 0.901 2.585 - 1TET C18 20 3.805 1.013 2.600 - 1TET C19 21 3.837 0.769 2.546 - 1TET N1 22 3.723 0.773 2.457 - 1TET C20 23 3.795 0.690 2.675 - 1TET C21 24 3.756 1.208 2.358 - 1TET C22 25 3.744 1.134 2.239 - 1TET H1 26 3.409 1.101 2.236 - 1TET H2 27 3.423 1.200 2.463 - 1TET H3 28 3.833 1.305 2.872 - 1TET H4 29 3.702 1.707 3.016 - 1TET H5 30 3.554 1.652 2.953 - 1TET H6 31 3.698 1.688 2.842 - 1TET H7 32 3.508 1.546 2.756 - 1TET H8 33 3.493 1.430 2.540 - 1TET H9 34 4.034 1.242 2.702 - 1TET H10 35 4.184 1.069 2.647 - 1TET H11 36 4.100 0.845 2.580 - 1TET H12 37 3.700 0.992 2.590 - 1TET H13 38 3.915 0.711 2.497 - 1TET H14 39 3.636 0.818 2.484 - 1TET H15 40 3.735 0.601 2.653 - 1TET H16 41 3.734 0.760 2.735 - 1TET H17 42 3.886 0.657 2.726 - 1TET H18 43 3.855 1.239 2.387 - 1TET H19 44 3.825 1.105 2.175 - 2TET C23 45 3.723 0.756 2.319 - 2TET O3 46 3.827 0.735 2.257 - 2TET C24 47 3.595 0.757 2.245 - 2TET C25 48 3.586 0.709 2.111 - 2TET C26 49 3.458 0.692 2.051 - 2TET C27 50 3.343 0.736 2.116 - 2TET C28 51 3.212 0.748 2.047 - 2TET C29 52 3.094 0.680 2.088 - 2TET C30 53 2.980 0.691 2.006 - 2TET C31 54 2.980 0.760 1.884 - 2TET O4 55 2.864 0.775 1.816 - 2TET C32 56 2.862 0.828 1.682 - 2TET C33 57 3.096 0.818 1.846 - 2TET C34 58 3.206 0.817 1.927 - 2TET C35 59 3.090 0.602 2.218 - 2TET C36 60 2.984 0.631 2.306 - 2TET C37 61 2.972 0.555 2.422 - 2TET C38 62 3.060 0.456 2.460 - 2TET C39 63 3.162 0.426 2.371 - 2TET C40 64 3.181 0.505 2.255 - 2TET C41 65 3.252 0.305 2.401 - 2TET N2 66 3.385 0.324 2.339 - 2TET C42 67 3.169 0.183 2.361 - 2TET C43 68 3.352 0.787 2.247 - 2TET C44 69 3.474 0.793 2.314 - 2TET H20 70 3.683 0.681 2.071 - 2TET H21 71 3.447 0.650 1.951 - 2TET H22 72 2.887 0.644 2.035 - 2TET H23 73 2.932 0.777 1.615 - 2TET H24 74 2.879 0.935 1.689 - 2TET H25 75 2.761 0.814 1.644 - 2TET H26 76 3.106 0.865 1.749 - 2TET H27 77 3.283 0.882 1.885 - 2TET H28 78 2.914 0.706 2.272 - 2TET H29 79 2.888 0.570 2.490 - 2TET H30 80 3.046 0.397 2.551 - 2TET H31 81 3.261 0.489 2.184 - 2TET H32 82 3.271 0.294 2.507 - 2TET H33 83 3.414 0.250 2.275 - 2TET H34 84 3.144 0.183 2.254 - 2TET H35 85 3.078 0.173 2.419 - 2TET H36 86 3.228 0.095 2.384 - 2TET H37 87 3.261 0.816 2.298 - 2TET H38 88 3.472 0.826 2.417 - 3TET C45 89 3.482 0.411 2.380 - 3TET O5 90 3.460 0.485 2.478 - 3TET C46 91 3.610 0.408 2.306 - 3TET C47 92 3.728 0.428 2.366 - 3TET C48 93 3.853 0.424 2.292 - 3TET C49 94 3.856 0.394 2.156 - 3TET C50 95 3.988 0.384 2.089 - 3TET C51 96 4.039 0.270 2.031 - 3TET C52 97 4.163 0.267 1.972 - 3TET C53 98 4.251 0.379 1.984 - 3TET O6 99 4.384 0.376 1.938 - 3TET C54 100 4.435 0.258 1.860 - 3TET C55 101 4.206 0.496 2.047 - 3TET C56 102 4.070 0.500 2.099 - 3TET C57 103 3.967 0.144 2.033 - 3TET C58 104 3.947 0.071 1.913 - 3TET C59 105 3.903 -0.054 1.918 - 3TET C60 106 3.859 -0.117 2.037 - 3TET C61 107 3.865 -0.036 2.158 - 3TET C62 108 3.918 0.092 2.155 - 3TET C63 109 3.825 -0.100 2.292 - 3TET N3 110 3.801 -0.008 2.402 - 3TET C64 111 3.947 -0.186 2.336 - 3TET C65 112 3.733 0.370 2.094 - 3TET C66 113 3.614 0.388 2.170 - 3TET H39 114 3.729 0.455 2.472 - 3TET H40 115 3.940 0.434 2.356 - 3TET H41 116 4.204 0.178 1.927 - 3TET H42 117 4.523 0.296 1.808 - 3TET H43 118 4.361 0.225 1.786 - 3TET H44 119 4.471 0.181 1.927 - 3TET H45 120 4.273 0.581 2.054 - 3TET H46 121 4.032 0.588 2.151 - 3TET H47 122 3.976 0.116 1.819 - 3TET H48 123 3.911 -0.101 1.821 - 3TET H49 124 3.813 -0.215 2.044 - 3TET H50 125 3.918 0.148 2.247 - 3TET H51 126 3.738 -0.163 2.272 - 3TET H52 127 3.866 -0.012 2.480 - 3TET H53 128 3.977 -0.260 2.261 - 3TET H54 129 3.913 -0.243 2.423 - 3TET H55 130 4.037 -0.134 2.370 - 3TET H56 131 3.724 0.346 1.989 - 3TET H57 132 3.524 0.375 2.109 - 4TET C67 133 3.685 0.058 2.426 - 4TET O7 134 3.592 0.045 2.355 - 4TET C68 135 3.688 0.146 2.550 - 4TET C69 136 3.567 0.161 2.621 - 4TET C70 137 3.560 0.243 2.739 - 4TET C71 138 3.679 0.302 2.785 - 4TET C72 139 3.681 0.399 2.892 - 4TET C73 140 3.778 0.397 2.993 - 4TET C74 141 3.755 0.491 3.094 - 4TET C75 142 3.646 0.580 3.096 - 4TET O8 143 3.631 0.661 3.204 - 4TET C76 144 3.594 0.796 3.161 - 4TET C77 145 3.556 0.579 2.991 - 4TET C78 146 3.569 0.487 2.895 - 4TET C79 147 3.889 0.308 3.010 - 4TET C80 148 4.014 0.354 3.031 - 4TET C81 149 4.116 0.267 3.058 - 4TET C82 150 4.094 0.126 3.058 - 4TET C83 151 3.966 0.080 3.026 - 4TET C84 152 3.868 0.170 3.009 - 4TET C85 153 3.941 -0.070 3.014 - 4TET N4 154 3.893 -0.089 2.879 - 4TET C86 155 3.853 -0.119 3.122 - 4TET C87 156 3.800 0.287 2.711 - 4TET C88 157 3.804 0.214 2.592 - 4TET H58 158 3.475 0.114 2.588 - 4TET H59 159 3.473 0.256 2.801 - 4TET H60 160 3.825 0.485 3.178 - 4TET H61 161 3.629 0.863 3.240 - 4TET H62 162 3.487 0.810 3.160 - 4TET H63 163 3.638 0.831 3.067 - 4TET H64 164 3.474 0.649 2.976 - 4TET H65 165 3.507 0.499 2.808 - 4TET H66 166 4.043 0.459 3.030 - 4TET H67 167 4.217 0.304 3.064 - 4TET H68 168 4.169 0.049 3.070 - 4TET H69 169 3.767 0.140 2.986 - 4TET H70 170 4.034 -0.124 3.033 - 4TET H71 171 3.804 -0.044 2.857 - 4TET H72 172 3.893 -0.095 3.222 - 4TET H73 173 3.848 -0.228 3.117 - 4TET H74 174 3.753 -0.076 3.124 - 4TET H75 175 3.886 0.343 2.747 - 4TET H76 176 3.893 0.212 2.529 - 5CAP C89 177 3.688 0.928 1.858 - 5CAP O9 178 3.701 0.990 1.987 - 5CAP H77 179 3.587 0.936 1.818 - 5CAP H78 180 3.717 0.823 1.854 - 5CAP H79 181 3.744 0.976 1.777 - 6CAP C90 182 4.210 -0.255 2.598 - 6CAP C91 183 4.210 -0.140 2.695 - 6CAP C92 184 4.208 -0.004 2.616 - 6CAP C93 185 4.336 -0.151 2.779 - 6CAP O10 186 4.109 -0.146 2.796 - 6CAP C94 187 3.977 -0.105 2.771 - 6CAP O11 188 3.922 -0.085 2.667 - 6CAP H80 189 4.119 -0.256 2.536 - 6CAP H81 190 4.210 -0.352 2.648 - 6CAP H82 191 4.294 -0.258 2.529 - 6CAP H83 192 4.209 0.080 2.687 - 6CAP H84 193 4.113 0.007 2.562 - 6CAP H85 194 4.299 0.007 2.556 - 6CAP H86 195 4.423 -0.144 2.714 - 6CAP H87 196 4.348 -0.071 2.852 - 6CAP H88 197 4.339 -0.246 2.833 - 4.35270 4.35270 4.35270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88000.0 - 197 - 1TET C1 1 3.480 0.984 2.889 - 1TET O1 2 3.471 0.928 2.998 - 1TET C2 3 3.613 1.027 2.846 - 1TET C3 4 3.732 0.981 2.908 - 1TET C4 5 3.854 1.025 2.878 - 1TET C5 6 3.875 1.119 2.778 - 1TET C6 7 4.012 1.176 2.751 - 1TET C7 8 4.068 1.201 2.625 - 1TET C8 9 4.195 1.256 2.632 - 1TET C9 10 4.265 1.296 2.745 - 1TET O2 11 4.389 1.351 2.721 - 1TET C10 12 4.482 1.341 2.829 - 1TET C11 13 4.205 1.272 2.870 - 1TET C12 14 4.081 1.216 2.872 - 1TET C13 15 4.010 1.161 2.498 - 1TET C14 16 3.988 1.252 2.394 - 1TET C15 17 3.932 1.222 2.272 - 1TET C16 18 3.897 1.088 2.247 - 1TET C17 19 3.925 0.988 2.347 - 1TET C18 20 3.977 1.026 2.470 - 1TET C19 21 3.907 0.843 2.304 - 1TET N1 22 3.772 0.803 2.279 - 1TET C20 23 3.957 0.739 2.406 - 1TET C21 24 3.759 1.157 2.699 - 1TET C22 25 3.633 1.107 2.740 - 1TET H1 26 3.713 0.905 2.983 - 1TET H2 27 3.936 0.996 2.944 - 1TET H3 28 4.248 1.269 2.538 - 1TET H4 29 4.583 1.373 2.804 - 1TET H5 30 4.488 1.238 2.869 - 1TET H6 31 4.457 1.409 2.911 - 1TET H7 32 4.259 1.299 2.960 - 1TET H8 33 4.030 1.212 2.969 - 1TET H9 34 4.011 1.356 2.418 - 1TET H10 35 3.918 1.304 2.202 - 1TET H11 36 3.852 1.068 2.151 - 1TET H12 37 4.012 0.947 2.535 - 1TET H13 38 3.975 0.845 2.218 - 1TET H14 39 3.709 0.809 2.360 - 1TET H15 40 4.063 0.753 2.432 - 1TET H16 41 3.949 0.633 2.379 - 1TET H17 42 3.914 0.739 2.506 - 1TET H18 43 3.762 1.229 2.617 - 1TET H19 44 3.547 1.153 2.694 - 2TET C23 45 3.733 0.740 2.168 - 2TET O3 46 3.816 0.711 2.090 - 2TET C24 47 3.593 0.711 2.147 - 2TET C25 48 3.570 0.601 2.059 - 2TET C26 49 3.440 0.565 2.034 - 2TET C27 50 3.330 0.638 2.080 - 2TET C28 51 3.201 0.602 2.030 - 2TET C29 52 3.091 0.584 2.110 - 2TET C30 53 2.972 0.558 2.047 - 2TET C31 54 2.963 0.553 1.904 - 2TET O4 55 2.840 0.542 1.829 - 2TET C32 56 2.740 0.462 1.890 - 2TET C33 57 3.073 0.575 1.828 - 2TET C34 58 3.195 0.598 1.886 - 2TET C35 59 3.101 0.564 2.260 - 2TET C36 60 3.001 0.621 2.340 - 2TET C37 61 3.012 0.598 2.480 - 2TET C38 62 3.108 0.514 2.540 - 2TET C39 63 3.198 0.453 2.454 - 2TET C40 64 3.193 0.487 2.317 - 2TET C41 65 3.306 0.360 2.510 - 2TET N2 66 3.405 0.324 2.415 - 2TET C42 67 3.242 0.238 2.562 - 2TET C43 68 3.352 0.750 2.158 - 2TET C44 69 3.484 0.786 2.195 - 2TET H20 70 3.657 0.545 2.025 - 2TET H21 71 3.420 0.482 1.968 - 2TET H22 72 2.888 0.553 2.117 - 2TET H23 73 2.650 0.463 1.827 - 2TET H24 74 2.707 0.499 1.988 - 2TET H25 75 2.768 0.358 1.909 - 2TET H26 76 3.066 0.583 1.720 - 2TET H27 77 3.286 0.616 1.829 - 2TET H28 78 2.919 0.681 2.301 - 2TET H29 79 2.944 0.643 2.552 - 2TET H30 80 3.109 0.500 2.648 - 2TET H31 81 3.267 0.454 2.245 - 2TET H32 82 3.357 0.411 2.592 - 2TET H33 83 3.403 0.232 2.371 - 2TET H34 84 3.159 0.269 2.626 - 2TET H35 85 3.313 0.183 2.625 - 2TET H36 86 3.204 0.179 2.478 - 2TET H37 87 3.274 0.818 2.195 - 2TET H38 88 3.507 0.877 2.249 - 3TET C45 89 3.519 0.402 2.390 - 3TET O5 90 3.538 0.504 2.448 - 3TET C46 91 3.609 0.358 2.285 - 3TET C47 92 3.735 0.419 2.266 - 3TET C48 93 3.827 0.379 2.168 - 3TET C49 94 3.790 0.283 2.070 - 3TET C50 95 3.877 0.236 1.960 - 3TET C51 96 3.891 0.099 1.921 - 3TET C52 97 3.964 0.071 1.804 - 3TET C53 98 4.023 0.169 1.734 - 3TET O6 99 4.096 0.126 1.627 - 3TET C54 100 4.142 0.224 1.529 - 3TET C55 101 4.009 0.300 1.776 - 3TET C56 102 3.934 0.339 1.885 - 3TET C57 103 3.843 -0.019 1.995 - 3TET C58 104 3.765 -0.119 1.935 - 3TET C59 105 3.714 -0.229 2.007 - 3TET C60 106 3.748 -0.234 2.142 - 3TET C61 107 3.834 -0.143 2.205 - 3TET C62 108 3.876 -0.032 2.134 - 3TET C63 109 3.886 -0.171 2.344 - 3TET N3 110 3.838 -0.055 2.426 - 3TET C64 111 4.032 -0.191 2.353 - 3TET C65 112 3.668 0.222 2.090 - 3TET C66 113 3.579 0.255 2.191 - 3TET H39 114 3.778 0.496 2.330 - 3TET H40 115 3.928 0.415 2.153 - 3TET H41 116 3.988 -0.032 1.780 - 3TET H42 117 4.063 0.289 1.489 - 3TET H43 118 4.190 0.178 1.442 - 3TET H44 119 4.216 0.284 1.581 - 3TET H45 120 4.042 0.378 1.708 - 3TET H46 121 3.915 0.442 1.915 - 3TET H47 122 3.733 -0.101 1.832 - 3TET H48 123 3.661 -0.306 1.951 - 3TET H49 124 3.709 -0.323 2.191 - 3TET H50 125 3.933 0.047 2.181 - 3TET H51 126 3.843 -0.265 2.380 - 3TET H52 127 3.911 0.007 2.460 - 3TET H53 128 4.089 -0.112 2.303 - 3TET H54 129 4.053 -0.285 2.302 - 3TET H55 130 4.063 -0.191 2.458 - 3TET H56 131 3.633 0.145 2.023 - 3TET H57 132 3.481 0.209 2.186 - 4TET C67 133 3.714 -0.061 2.488 - 4TET O7 134 3.637 -0.154 2.468 - 4TET C68 135 3.678 0.041 2.593 - 4TET C69 136 3.591 0.005 2.697 - 4TET C70 137 3.542 0.105 2.784 - 4TET C71 138 3.579 0.232 2.766 - 4TET C72 139 3.517 0.333 2.851 - 4TET C73 140 3.575 0.455 2.893 - 4TET C74 141 3.498 0.556 2.955 - 4TET C75 142 3.361 0.535 2.980 - 4TET O8 143 3.281 0.604 3.066 - 4TET C76 144 3.340 0.671 3.188 - 4TET C77 145 3.299 0.418 2.939 - 4TET C78 146 3.378 0.314 2.878 - 4TET C79 147 3.723 0.476 2.883 - 4TET C80 148 3.769 0.603 2.845 - 4TET C81 149 3.897 0.626 2.822 - 4TET C82 150 3.997 0.528 2.837 - 4TET C83 151 3.956 0.399 2.885 - 4TET C84 152 3.820 0.373 2.904 - 4TET C85 153 4.050 0.286 2.911 - 4TET N4 154 4.039 0.176 2.820 - 4TET C86 155 4.025 0.232 3.049 - 4TET C87 156 3.661 0.269 2.662 - 4TET C88 157 3.713 0.175 2.574 - 4TET H58 158 3.560 -0.098 2.716 - 4TET H59 159 3.477 0.068 2.862 - 4TET H60 160 3.544 0.649 2.986 - 4TET H61 161 3.409 0.746 3.149 - 4TET H62 162 3.397 0.604 3.252 - 4TET H63 163 3.257 0.712 3.245 - 4TET H64 164 3.197 0.396 2.970 - 4TET H65 165 3.327 0.227 2.839 - 4TET H66 166 3.698 0.681 2.820 - 4TET H67 167 3.927 0.727 2.792 - 4TET H68 168 4.099 0.560 2.820 - 4TET H69 169 3.785 0.274 2.935 - 4TET H70 170 4.152 0.326 2.911 - 4TET H71 171 3.949 0.130 2.829 - 4TET H72 172 4.012 0.310 3.124 - 4TET H73 173 4.107 0.174 3.094 - 4TET H74 174 3.935 0.170 3.051 - 4TET H75 175 3.687 0.373 2.643 - 4TET H76 176 3.784 0.194 2.494 - 5CAP C89 177 3.247 0.978 2.860 - 5CAP O9 178 3.374 1.014 2.804 - 5CAP H77 179 3.230 0.875 2.895 - 5CAP H78 180 3.180 0.994 2.776 - 5CAP H79 181 3.216 1.042 2.944 - 6CAP C90 182 4.273 0.207 2.440 - 6CAP C91 183 4.194 0.318 2.516 - 6CAP C92 184 4.067 0.350 2.435 - 6CAP C93 185 4.285 0.444 2.523 - 6CAP O10 186 4.165 0.278 2.654 - 6CAP C94 187 4.075 0.184 2.688 - 6CAP O11 188 4.035 0.099 2.613 - 6CAP H80 189 4.341 0.150 2.504 - 6CAP H81 190 4.327 0.255 2.358 - 6CAP H82 191 4.213 0.127 2.395 - 6CAP H83 192 4.001 0.408 2.500 - 6CAP H84 193 4.026 0.250 2.419 - 6CAP H85 194 4.085 0.402 2.341 - 6CAP H86 195 4.359 0.439 2.604 - 6CAP H87 196 4.346 0.469 2.436 - 6CAP H88 197 4.226 0.531 2.554 - 4.35164 4.35164 4.35164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96000.0 - 197 - 1TET C1 1 4.006 1.586 2.499 - 1TET O1 2 4.030 1.696 2.552 - 1TET C2 3 3.883 1.511 2.548 - 1TET C3 4 3.838 1.390 2.482 - 1TET C4 5 3.731 1.321 2.532 - 1TET C5 6 3.674 1.361 2.651 - 1TET C6 7 3.570 1.281 2.720 - 1TET C7 8 3.584 1.147 2.756 - 1TET C8 9 3.473 1.081 2.802 - 1TET C9 10 3.342 1.134 2.810 - 1TET O2 11 3.240 1.060 2.859 - 1TET C10 12 3.107 1.095 2.819 - 1TET C11 13 3.336 1.273 2.778 - 1TET C12 14 3.447 1.344 2.730 - 1TET C13 15 3.704 1.067 2.742 - 1TET C14 16 3.827 1.124 2.786 - 1TET C15 17 3.943 1.050 2.771 - 1TET C16 18 3.940 0.922 2.714 - 1TET C17 19 3.817 0.862 2.672 - 1TET C18 20 3.704 0.936 2.692 - 1TET C19 21 3.827 0.732 2.602 - 1TET N1 22 3.728 0.718 2.491 - 1TET C20 23 3.795 0.622 2.706 - 1TET C21 24 3.702 1.489 2.706 - 1TET C22 25 3.803 1.563 2.647 - 1TET H1 26 3.897 1.351 2.399 - 1TET H2 27 3.706 1.225 2.488 - 1TET H3 28 3.482 0.976 2.829 - 1TET H4 29 3.064 1.180 2.874 - 1TET H5 30 3.046 1.007 2.838 - 1TET H6 31 3.115 1.121 2.714 - 1TET H7 32 3.240 1.324 2.781 - 1TET H8 33 3.434 1.448 2.704 - 1TET H9 34 3.828 1.221 2.837 - 1TET H10 35 4.042 1.081 2.802 - 1TET H11 36 4.037 0.879 2.687 - 1TET H12 37 3.610 0.884 2.674 - 1TET H13 38 3.930 0.724 2.569 - 1TET H14 39 3.635 0.758 2.497 - 1TET H15 40 3.824 0.521 2.674 - 1TET H16 41 3.690 0.622 2.737 - 1TET H17 42 3.841 0.632 2.804 - 1TET H18 43 3.638 1.518 2.788 - 1TET H19 44 3.830 1.656 2.697 - 2TET C23 45 3.766 0.689 2.358 - 2TET O3 46 3.869 0.622 2.342 - 2TET C24 47 3.670 0.703 2.247 - 2TET C25 48 3.546 0.763 2.261 - 2TET C26 49 3.464 0.775 2.147 - 2TET C27 50 3.498 0.721 2.024 - 2TET C28 51 3.411 0.738 1.911 - 2TET C29 52 3.266 0.746 1.918 - 2TET C30 53 3.189 0.776 1.806 - 2TET C31 54 3.249 0.794 1.677 - 2TET O4 55 3.157 0.799 1.572 - 2TET C32 56 3.202 0.866 1.456 - 2TET C33 57 3.387 0.780 1.667 - 2TET C34 58 3.463 0.754 1.781 - 2TET C35 59 3.185 0.714 2.035 - 2TET C36 60 3.100 0.809 2.090 - 2TET C37 61 3.036 0.783 2.212 - 2TET C38 62 3.048 0.652 2.269 - 2TET C39 63 3.139 0.565 2.220 - 2TET C40 64 3.211 0.594 2.106 - 2TET C41 65 3.143 0.423 2.278 - 2TET N2 66 3.277 0.364 2.259 - 2TET C42 67 3.043 0.339 2.196 - 2TET C43 68 3.625 0.660 2.011 - 2TET C44 69 3.705 0.648 2.123 - 2TET H20 70 3.505 0.792 2.358 - 2TET H21 71 3.369 0.827 2.159 - 2TET H22 72 3.082 0.785 1.812 - 2TET H23 73 3.118 0.868 1.387 - 2TET H24 74 3.278 0.801 1.409 - 2TET H25 75 3.245 0.966 1.470 - 2TET H26 76 3.434 0.762 1.571 - 2TET H27 77 3.571 0.751 1.771 - 2TET H28 78 3.102 0.911 2.052 - 2TET H29 79 2.981 0.866 2.255 - 2TET H30 80 2.992 0.633 2.360 - 2TET H31 81 3.288 0.537 2.056 - 2TET H32 82 3.115 0.423 2.384 - 2TET H33 83 3.297 0.331 2.164 - 2TET H34 84 3.033 0.232 2.222 - 2TET H35 85 3.068 0.345 2.090 - 2TET H36 86 2.942 0.377 2.207 - 2TET H37 87 3.651 0.614 1.916 - 2TET H38 88 3.799 0.594 2.112 - 3TET C45 89 3.387 0.389 2.339 - 3TET O5 90 3.373 0.452 2.442 - 3TET C46 91 3.519 0.345 2.293 - 3TET C47 92 3.633 0.356 2.378 - 3TET C48 93 3.759 0.332 2.327 - 3TET C49 94 3.776 0.280 2.199 - 3TET C50 95 3.913 0.254 2.145 - 3TET C51 96 3.941 0.124 2.081 - 3TET C52 97 4.062 0.115 2.017 - 3TET C53 98 4.146 0.221 2.009 - 3TET O6 99 4.266 0.211 1.934 - 3TET C54 100 4.358 0.127 2.006 - 3TET C55 101 4.127 0.344 2.075 - 3TET C56 102 4.004 0.359 2.137 - 3TET C57 103 3.859 0.004 2.095 - 3TET C58 104 3.809 -0.055 1.977 - 3TET C59 105 3.724 -0.154 1.980 - 3TET C60 106 3.678 -0.208 2.102 - 3TET C61 107 3.722 -0.156 2.221 - 3TET C62 108 3.808 -0.047 2.221 - 3TET C63 109 3.681 -0.225 2.348 - 3TET N3 110 3.692 -0.142 2.469 - 3TET C64 111 3.768 -0.345 2.374 - 3TET C65 112 3.666 0.263 2.115 - 3TET C66 113 3.539 0.294 2.162 - 3TET H39 114 3.612 0.392 2.478 - 3TET H40 115 3.837 0.350 2.400 - 3TET H41 116 4.093 0.024 1.968 - 3TET H42 117 4.383 0.141 2.111 - 3TET H43 118 4.455 0.130 1.954 - 3TET H44 119 4.320 0.024 2.003 - 3TET H45 120 4.203 0.421 2.078 - 3TET H46 121 3.988 0.451 2.192 - 3TET H47 122 3.842 -0.014 1.882 - 3TET H48 123 3.686 -0.208 1.894 - 3TET H49 124 3.605 -0.288 2.098 - 3TET H50 125 3.832 0.001 2.316 - 3TET H51 126 3.578 -0.251 2.326 - 3TET H52 127 3.785 -0.111 2.497 - 3TET H53 128 3.758 -0.418 2.294 - 3TET H54 129 3.736 -0.393 2.468 - 3TET H55 130 3.872 -0.311 2.378 - 3TET H56 131 3.677 0.226 2.014 - 3TET H57 132 3.456 0.265 2.099 - 4TET C67 133 3.587 -0.100 2.544 - 4TET O7 134 3.478 -0.163 2.536 - 4TET C68 135 3.607 0.013 2.643 - 4TET C69 136 3.541 0.010 2.768 - 4TET C70 137 3.553 0.118 2.860 - 4TET C71 138 3.638 0.229 2.828 - 4TET C72 139 3.656 0.337 2.925 - 4TET C73 140 3.783 0.367 2.988 - 4TET C74 141 3.785 0.461 3.096 - 4TET C75 142 3.669 0.506 3.155 - 4TET O8 143 3.682 0.580 3.268 - 4TET C76 144 3.566 0.650 3.321 - 4TET C77 145 3.544 0.473 3.102 - 4TET C78 146 3.539 0.390 2.985 - 4TET C79 147 3.917 0.317 2.943 - 4TET C80 148 4.028 0.408 2.944 - 4TET C81 149 4.154 0.360 2.904 - 4TET C82 150 4.177 0.228 2.868 - 4TET C83 151 4.076 0.139 2.876 - 4TET C84 152 3.946 0.183 2.912 - 4TET C85 153 4.102 -0.013 2.855 - 4TET N4 154 4.013 -0.044 2.747 - 4TET C86 155 4.083 -0.102 2.978 - 4TET C87 156 3.712 0.221 2.709 - 4TET C88 157 3.695 0.112 2.620 - 4TET H58 158 3.471 -0.066 2.803 - 4TET H59 159 3.494 0.104 2.950 - 4TET H60 160 3.880 0.480 3.144 - 4TET H61 161 3.508 0.701 3.245 - 4TET H62 162 3.603 0.729 3.388 - 4TET H63 163 3.499 0.586 3.379 - 4TET H64 164 3.449 0.491 3.151 - 4TET H65 165 3.438 0.370 2.951 - 4TET H66 166 4.011 0.514 2.957 - 4TET H67 167 4.243 0.423 2.900 - 4TET H68 168 4.271 0.200 2.821 - 4TET H69 169 3.861 0.118 2.926 - 4TET H70 170 4.207 -0.027 2.824 - 4TET H71 171 3.913 -0.035 2.766 - 4TET H72 172 3.981 -0.097 3.020 - 4TET H73 173 4.141 -0.062 3.061 - 4TET H74 174 4.111 -0.205 2.956 - 4TET H75 175 3.780 0.300 2.681 - 4TET H76 176 3.757 0.114 2.531 - 5CAP C89 177 4.207 1.597 2.380 - 5CAP O9 178 4.085 1.526 2.403 - 5CAP H77 179 4.183 1.698 2.346 - 5CAP H78 180 4.271 1.547 2.306 - 5CAP H79 181 4.275 1.603 2.466 - 6CAP C90 182 4.371 0.044 2.478 - 6CAP C91 183 4.224 0.019 2.464 - 6CAP C92 184 4.200 -0.082 2.347 - 6CAP C93 185 4.155 0.155 2.433 - 6CAP O10 186 4.180 -0.024 2.590 - 6CAP C94 187 4.047 -0.043 2.618 - 6CAP O11 188 3.958 -0.053 2.539 - 6CAP H80 189 4.405 0.107 2.395 - 6CAP H81 190 4.423 -0.051 2.488 - 6CAP H82 191 4.397 0.109 2.562 - 6CAP H83 192 4.226 -0.183 2.381 - 6CAP H84 193 4.267 -0.061 2.264 - 6CAP H85 194 4.094 -0.080 2.323 - 6CAP H86 195 4.170 0.230 2.512 - 6CAP H87 196 4.201 0.194 2.341 - 6CAP H88 197 4.047 0.151 2.415 - 4.35079 4.35079 4.35079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106000.0 - 197 - 1TET C1 1 4.211 0.714 2.740 - 1TET O1 2 4.167 0.611 2.797 - 1TET C2 3 4.116 0.832 2.732 - 1TET C3 4 3.986 0.831 2.798 - 1TET C4 5 3.903 0.946 2.790 - 1TET C5 6 3.939 1.054 2.702 - 1TET C6 7 3.846 1.178 2.704 - 1TET C7 8 3.705 1.174 2.684 - 1TET C8 9 3.644 1.303 2.685 - 1TET C9 10 3.704 1.421 2.730 - 1TET O2 11 3.633 1.536 2.731 - 1TET C10 12 3.700 1.654 2.779 - 1TET C11 13 3.839 1.410 2.752 - 1TET C12 14 3.914 1.293 2.732 - 1TET C13 15 3.634 1.048 2.648 - 1TET C14 16 3.500 1.019 2.695 - 1TET C15 17 3.434 0.896 2.667 - 1TET C16 18 3.497 0.812 2.570 - 1TET C17 19 3.624 0.842 2.514 - 1TET C18 20 3.691 0.958 2.554 - 1TET C19 21 3.685 0.747 2.410 - 1TET N1 22 3.584 0.701 2.314 - 1TET C20 23 3.753 0.630 2.477 - 1TET C21 24 4.067 1.055 2.638 - 1TET C22 25 4.151 0.947 2.658 - 1TET H1 26 3.959 0.744 2.856 - 1TET H2 27 3.808 0.950 2.842 - 1TET H3 28 3.536 1.300 2.668 - 1TET H4 29 3.734 1.638 2.881 - 1TET H5 30 3.627 1.735 2.792 - 1TET H6 31 3.778 1.691 2.712 - 1TET H7 32 3.894 1.501 2.780 - 1TET H8 33 4.020 1.305 2.751 - 1TET H9 34 3.452 1.083 2.767 - 1TET H10 35 3.338 0.871 2.711 - 1TET H11 36 3.447 0.718 2.547 - 1TET H12 37 3.784 0.983 2.505 - 1TET H13 38 3.770 0.794 2.358 - 1TET H14 39 3.502 0.648 2.340 - 1TET H15 40 3.673 0.570 2.523 - 1TET H16 41 3.823 0.663 2.554 - 1TET H17 42 3.808 0.571 2.404 - 1TET H18 43 4.102 1.145 2.587 - 1TET H19 44 4.249 0.948 2.611 - 2TET C23 45 3.594 0.724 2.177 - 2TET O3 46 3.694 0.760 2.121 - 2TET C24 47 3.477 0.702 2.091 - 2TET C25 48 3.487 0.647 1.961 - 2TET C26 49 3.372 0.630 1.879 - 2TET C27 50 3.248 0.664 1.927 - 2TET C28 51 3.130 0.641 1.841 - 2TET C29 52 3.003 0.583 1.893 - 2TET C30 53 2.897 0.577 1.799 - 2TET C31 54 2.908 0.609 1.661 - 2TET O4 55 2.800 0.600 1.577 - 2TET C32 56 2.815 0.617 1.442 - 2TET C33 57 3.032 0.649 1.619 - 2TET C34 58 3.139 0.679 1.709 - 2TET C35 59 2.970 0.551 2.026 - 2TET C36 60 2.852 0.592 2.086 - 2TET C37 61 2.827 0.568 2.223 - 2TET C38 62 2.919 0.499 2.295 - 2TET C39 63 3.031 0.439 2.237 - 2TET C40 64 3.053 0.463 2.101 - 2TET C41 65 3.114 0.350 2.323 - 2TET N2 66 3.242 0.309 2.264 - 2TET C42 67 3.044 0.226 2.365 - 2TET C43 68 3.237 0.726 2.050 - 2TET C44 69 3.350 0.745 2.131 - 2TET H20 70 3.584 0.614 1.925 - 2TET H21 71 3.385 0.582 1.782 - 2TET H22 72 2.796 0.550 1.826 - 2TET H23 73 2.887 0.547 1.398 - 2TET H24 74 2.843 0.721 1.421 - 2TET H25 75 2.723 0.592 1.387 - 2TET H26 76 3.047 0.670 1.513 - 2TET H27 77 3.230 0.725 1.671 - 2TET H28 78 2.787 0.659 2.030 - 2TET H29 79 2.746 0.620 2.273 - 2TET H30 80 2.902 0.486 2.401 - 2TET H31 81 3.135 0.413 2.051 - 2TET H32 82 3.137 0.411 2.412 - 2TET H33 83 3.237 0.232 2.198 - 2TET H34 84 3.099 0.175 2.445 - 2TET H35 85 3.039 0.155 2.281 - 2TET H36 86 2.940 0.244 2.394 - 2TET H37 87 3.139 0.758 2.084 - 2TET H38 88 3.339 0.797 2.226 - 3TET C45 89 3.365 0.367 2.297 - 3TET O5 90 3.368 0.446 2.393 - 3TET C46 91 3.483 0.329 2.228 - 3TET C47 92 3.609 0.353 2.283 - 3TET C48 93 3.727 0.334 2.212 - 3TET C49 94 3.723 0.276 2.086 - 3TET C50 95 3.846 0.250 2.010 - 3TET C51 96 3.879 0.119 1.958 - 3TET C52 97 4.003 0.107 1.889 - 3TET C53 98 4.099 0.212 1.876 - 3TET O6 99 4.220 0.171 1.835 - 3TET C54 100 4.317 0.267 1.846 - 3TET C55 101 4.058 0.335 1.934 - 3TET C56 102 3.937 0.361 1.998 - 3TET C57 103 3.792 0.000 1.976 - 3TET C58 104 3.761 -0.074 1.861 - 3TET C59 105 3.691 -0.189 1.879 - 3TET C60 106 3.650 -0.230 2.009 - 3TET C61 107 3.669 -0.155 2.125 - 3TET C62 108 3.746 -0.037 2.104 - 3TET C63 109 3.626 -0.199 2.259 - 3TET N3 110 3.636 -0.089 2.357 - 3TET C64 111 3.722 -0.312 2.318 - 3TET C65 112 3.599 0.232 2.038 - 3TET C66 113 3.480 0.252 2.113 - 3TET H39 114 3.612 0.411 2.374 - 3TET H40 115 3.820 0.369 2.258 - 3TET H41 116 4.033 0.014 1.840 - 3TET H42 117 4.409 0.229 1.802 - 3TET H43 118 4.342 0.290 1.949 - 3TET H44 119 4.282 0.357 1.794 - 3TET H45 120 4.116 0.425 1.919 - 3TET H46 121 3.916 0.460 2.037 - 3TET H47 122 3.799 -0.040 1.766 - 3TET H48 123 3.665 -0.260 1.801 - 3TET H49 124 3.603 -0.328 2.015 - 3TET H50 125 3.769 0.029 2.187 - 3TET H51 126 3.528 -0.244 2.241 - 3TET H52 127 3.727 -0.064 2.395 - 3TET H53 128 3.716 -0.396 2.250 - 3TET H54 129 3.684 -0.339 2.418 - 3TET H55 130 3.826 -0.279 2.332 - 3TET H56 131 3.598 0.182 1.942 - 3TET H57 132 3.385 0.216 2.077 - 4TET C67 133 3.530 -0.006 2.389 - 4TET O7 134 3.423 -0.024 2.333 - 4TET C68 135 3.554 0.104 2.480 - 4TET C69 136 3.445 0.168 2.538 - 4TET C70 137 3.473 0.273 2.629 - 4TET C71 138 3.606 0.313 2.667 - 4TET C72 139 3.631 0.427 2.763 - 4TET C73 140 3.735 0.428 2.859 - 4TET C74 141 3.747 0.546 2.942 - 4TET C75 142 3.654 0.656 2.942 - 4TET O8 143 3.656 0.763 3.025 - 4TET C76 144 3.753 0.762 3.132 - 4TET C77 145 3.559 0.647 2.847 - 4TET C78 146 3.546 0.535 2.759 - 4TET C79 147 3.828 0.320 2.880 - 4TET C80 148 3.779 0.194 2.911 - 4TET C81 149 3.861 0.091 2.948 - 4TET C82 150 4.001 0.115 2.946 - 4TET C83 151 4.054 0.244 2.907 - 4TET C84 152 3.968 0.347 2.878 - 4TET C85 153 4.201 0.251 2.911 - 4TET N4 154 4.230 0.367 2.994 - 4TET C86 155 4.262 0.273 2.772 - 4TET C87 156 3.715 0.240 2.606 - 4TET C88 157 3.685 0.140 2.513 - 4TET H58 158 3.341 0.140 2.522 - 4TET H59 159 3.384 0.317 2.671 - 4TET H60 160 3.823 0.539 3.020 - 4TET H61 161 3.718 0.684 3.201 - 4TET H62 162 3.754 0.856 3.188 - 4TET H63 163 3.856 0.746 3.100 - 4TET H64 164 3.482 0.723 2.843 - 4TET H65 165 3.461 0.531 2.691 - 4TET H66 166 3.673 0.172 2.916 - 4TET H67 167 3.825 -0.005 2.983 - 4TET H68 168 4.072 0.037 2.969 - 4TET H69 169 4.006 0.443 2.845 - 4TET H70 170 4.234 0.163 2.966 - 4TET H71 171 4.183 0.455 2.971 - 4TET H72 172 4.224 0.359 2.716 - 4TET H73 173 4.247 0.183 2.713 - 4TET H74 174 4.368 0.295 2.792 - 4TET H75 175 3.819 0.255 2.636 - 4TET H76 176 3.771 0.097 2.463 - 5CAP C89 177 4.429 0.626 2.708 - 5CAP O9 178 4.333 0.727 2.684 - 5CAP H77 179 4.534 0.658 2.705 - 5CAP H78 180 4.427 0.553 2.627 - 5CAP H79 181 4.412 0.572 2.802 - 6CAP C90 182 4.484 0.718 3.134 - 6CAP C91 183 4.506 0.563 3.123 - 6CAP C92 184 4.523 0.506 3.267 - 6CAP C93 185 4.638 0.532 3.048 - 6CAP O10 186 4.384 0.520 3.062 - 6CAP C94 187 4.357 0.391 3.038 - 6CAP O11 188 4.433 0.293 3.058 - 6CAP H80 189 4.390 0.742 3.187 - 6CAP H81 190 4.498 0.767 3.037 - 6CAP H82 191 4.560 0.764 3.197 - 6CAP H83 192 4.591 0.562 3.332 - 6CAP H84 193 4.561 0.404 3.262 - 6CAP H85 194 4.424 0.507 3.313 - 6CAP H86 195 4.635 0.578 2.948 - 6CAP H87 196 4.720 0.578 3.103 - 6CAP H88 197 4.658 0.426 3.059 - 4.33909 4.33909 4.33909 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118000.0 - 197 - 1TET C1 1 4.178 0.718 2.706 - 1TET O1 2 4.149 0.624 2.782 - 1TET C2 3 4.108 0.846 2.728 - 1TET C3 4 3.984 0.847 2.794 - 1TET C4 5 3.912 0.966 2.800 - 1TET C5 6 3.959 1.084 2.740 - 1TET C6 7 3.879 1.215 2.747 - 1TET C7 8 3.742 1.217 2.727 - 1TET C8 9 3.670 1.341 2.732 - 1TET C9 10 3.738 1.458 2.774 - 1TET O2 11 3.667 1.580 2.789 - 1TET C10 12 3.559 1.601 2.699 - 1TET C11 13 3.874 1.452 2.784 - 1TET C12 14 3.948 1.333 2.766 - 1TET C13 15 3.663 1.100 2.688 - 1TET C14 16 3.544 1.066 2.756 - 1TET C15 17 3.477 0.958 2.710 - 1TET C16 18 3.522 0.886 2.598 - 1TET C17 19 3.640 0.914 2.532 - 1TET C18 20 3.710 1.021 2.581 - 1TET C19 21 3.696 0.825 2.419 - 1TET N1 22 3.596 0.785 2.321 - 1TET C20 23 3.771 0.717 2.493 - 1TET C21 24 4.091 1.079 2.691 - 1TET C22 25 4.162 0.964 2.674 - 1TET H1 26 3.942 0.752 2.823 - 1TET H2 27 3.813 0.969 2.845 - 1TET H3 28 3.563 1.335 2.712 - 1TET H4 29 3.596 1.584 2.598 - 1TET H5 30 3.522 1.705 2.695 - 1TET H6 31 3.480 1.529 2.725 - 1TET H7 32 3.927 1.542 2.811 - 1TET H8 33 4.055 1.332 2.780 - 1TET H9 34 3.504 1.123 2.839 - 1TET H10 35 3.383 0.934 2.760 - 1TET H11 36 3.466 0.798 2.572 - 1TET H12 37 3.796 1.041 2.519 - 1TET H13 38 3.776 0.880 2.368 - 1TET H14 39 3.496 0.783 2.344 - 1TET H15 40 3.844 0.672 2.424 - 1TET H16 41 3.706 0.637 2.531 - 1TET H17 42 3.831 0.754 2.575 - 1TET H18 43 4.132 1.171 2.652 - 1TET H19 44 4.259 0.963 2.625 - 2TET C23 45 3.626 0.729 2.199 - 2TET O3 46 3.740 0.714 2.160 - 2TET C24 47 3.514 0.691 2.106 - 2TET C25 48 3.535 0.627 1.980 - 2TET C26 49 3.425 0.605 1.900 - 2TET C27 50 3.292 0.642 1.930 - 2TET C28 51 3.178 0.607 1.843 - 2TET C29 52 3.051 0.554 1.891 - 2TET C30 53 2.951 0.533 1.789 - 2TET C31 54 2.973 0.538 1.653 - 2TET O4 55 2.874 0.499 1.571 - 2TET C32 56 2.898 0.500 1.433 - 2TET C33 57 3.097 0.582 1.615 - 2TET C34 58 3.195 0.624 1.706 - 2TET C35 59 3.007 0.528 2.031 - 2TET C36 60 2.892 0.596 2.079 - 2TET C37 61 2.840 0.566 2.210 - 2TET C38 62 2.906 0.471 2.286 - 2TET C39 63 3.024 0.405 2.242 - 2TET C40 64 3.067 0.434 2.111 - 2TET C41 65 3.106 0.324 2.343 - 2TET N2 66 3.245 0.302 2.297 - 2TET C42 67 3.038 0.186 2.362 - 2TET C43 68 3.276 0.702 2.053 - 2TET C44 69 3.385 0.734 2.133 - 2TET H20 70 3.629 0.602 1.932 - 2TET H21 71 3.445 0.562 1.803 - 2TET H22 72 2.854 0.502 1.826 - 2TET H23 73 2.796 0.496 1.393 - 2TET H24 74 2.969 0.423 1.402 - 2TET H25 75 2.942 0.596 1.401 - 2TET H26 76 3.131 0.584 1.512 - 2TET H27 77 3.289 0.655 1.662 - 2TET H28 78 2.836 0.662 2.015 - 2TET H29 79 2.747 0.608 2.246 - 2TET H30 80 2.861 0.442 2.381 - 2TET H31 81 3.154 0.386 2.067 - 2TET H32 82 3.105 0.384 2.434 - 2TET H33 83 3.264 0.212 2.255 - 2TET H34 84 3.034 0.132 2.268 - 2TET H35 85 2.935 0.199 2.396 - 2TET H36 86 3.096 0.130 2.435 - 2TET H37 87 3.178 0.727 2.093 - 2TET H38 88 3.359 0.779 2.228 - 3TET C45 89 3.346 0.390 2.319 - 3TET O5 90 3.324 0.482 2.397 - 3TET C46 91 3.467 0.362 2.241 - 3TET C47 92 3.590 0.395 2.297 - 3TET C48 93 3.708 0.371 2.224 - 3TET C49 94 3.709 0.315 2.093 - 3TET C50 95 3.833 0.286 2.019 - 3TET C51 96 3.872 0.153 1.978 - 3TET C52 97 3.995 0.137 1.912 - 3TET C53 98 4.078 0.242 1.888 - 3TET O6 99 4.201 0.210 1.836 - 3TET C54 100 4.246 0.313 1.755 - 3TET C55 101 4.044 0.372 1.935 - 3TET C56 102 3.920 0.396 2.002 - 3TET C57 103 3.787 0.033 1.991 - 3TET C58 104 3.743 -0.034 1.876 - 3TET C59 105 3.665 -0.144 1.892 - 3TET C60 106 3.618 -0.191 2.020 - 3TET C61 107 3.671 -0.127 2.136 - 3TET C62 108 3.752 -0.015 2.116 - 3TET C63 109 3.636 -0.172 2.275 - 3TET N3 110 3.657 -0.074 2.383 - 3TET C64 111 3.717 -0.294 2.308 - 3TET C65 112 3.581 0.281 2.039 - 3TET C66 113 3.462 0.299 2.118 - 3TET H39 114 3.599 0.439 2.397 - 3TET H40 115 3.804 0.384 2.272 - 3TET H41 116 4.015 0.035 1.881 - 3TET H42 117 4.331 0.282 1.693 - 3TET H43 118 4.287 0.393 1.817 - 3TET H44 119 4.172 0.351 1.684 - 3TET H45 120 4.106 0.460 1.928 - 3TET H46 121 3.897 0.500 2.021 - 3TET H47 122 3.786 -0.005 1.781 - 3TET H48 123 3.629 -0.193 1.801 - 3TET H49 124 3.558 -0.281 2.028 - 3TET H50 125 3.787 0.046 2.198 - 3TET H51 126 3.529 -0.197 2.270 - 3TET H52 127 3.752 -0.040 2.400 - 3TET H53 128 3.707 -0.323 2.412 - 3TET H54 129 3.824 -0.270 2.294 - 3TET H55 130 3.697 -0.380 2.245 - 3TET H56 131 3.563 0.237 1.942 - 3TET H57 132 3.366 0.275 2.073 - 4TET C67 133 3.553 -0.002 2.440 - 4TET O7 134 3.438 -0.033 2.405 - 4TET C68 135 3.572 0.122 2.526 - 4TET C69 136 3.461 0.180 2.574 - 4TET C70 137 3.475 0.286 2.668 - 4TET C71 138 3.601 0.343 2.695 - 4TET C72 139 3.622 0.443 2.796 - 4TET C73 140 3.722 0.438 2.895 - 4TET C74 141 3.743 0.538 2.989 - 4TET C75 142 3.654 0.644 3.005 - 4TET O8 143 3.656 0.738 3.103 - 4TET C76 144 3.780 0.787 3.148 - 4TET C77 145 3.547 0.649 2.908 - 4TET C78 146 3.524 0.550 2.816 - 4TET C79 147 3.819 0.330 2.894 - 4TET C80 148 3.770 0.196 2.914 - 4TET C81 149 3.852 0.087 2.893 - 4TET C82 150 3.985 0.106 2.868 - 4TET C83 151 4.039 0.236 2.868 - 4TET C84 152 3.956 0.345 2.875 - 4TET C85 153 4.186 0.245 2.844 - 4TET N4 154 4.236 0.352 2.918 - 4TET C86 155 4.206 0.267 2.696 - 4TET C87 156 3.706 0.295 2.618 - 4TET C88 157 3.699 0.175 2.548 - 4TET H58 158 3.361 0.141 2.558 - 4TET H59 159 3.388 0.320 2.726 - 4TET H60 160 3.829 0.536 3.057 - 4TET H61 161 3.833 0.713 3.209 - 4TET H62 162 3.764 0.878 3.207 - 4TET H63 163 3.848 0.809 3.064 - 4TET H64 164 3.475 0.729 2.919 - 4TET H65 165 3.435 0.565 2.755 - 4TET H66 166 3.666 0.172 2.936 - 4TET H67 167 3.815 -0.014 2.888 - 4TET H68 168 4.039 0.014 2.854 - 4TET H69 169 4.001 0.444 2.878 - 4TET H70 170 4.236 0.150 2.867 - 4TET H71 171 4.225 0.443 2.872 - 4TET H72 172 4.311 0.278 2.669 - 4TET H73 173 4.149 0.350 2.654 - 4TET H74 174 4.171 0.179 2.641 - 4TET H75 175 3.803 0.344 2.628 - 4TET H76 176 3.789 0.126 2.513 - 5CAP C89 177 4.341 0.595 2.577 - 5CAP O9 178 4.267 0.710 2.598 - 5CAP H77 179 4.432 0.619 2.521 - 5CAP H78 180 4.281 0.528 2.516 - 5CAP H79 181 4.367 0.546 2.671 - 6CAP C90 182 4.542 0.608 3.122 - 6CAP C91 183 4.506 0.460 3.130 - 6CAP C92 184 4.483 0.436 3.279 - 6CAP C93 185 4.614 0.373 3.063 - 6CAP O10 186 4.390 0.454 3.043 - 6CAP C94 187 4.322 0.343 3.024 - 6CAP O11 188 4.340 0.238 3.083 - 6CAP H80 189 4.633 0.638 3.176 - 6CAP H81 190 4.461 0.669 3.162 - 6CAP H82 191 4.558 0.635 3.017 - 6CAP H83 192 4.451 0.334 3.298 - 6CAP H84 193 4.398 0.495 3.312 - 6CAP H85 194 4.569 0.452 3.347 - 6CAP H86 195 4.577 0.271 3.048 - 6CAP H87 196 4.633 0.417 2.965 - 6CAP H88 197 4.704 0.383 3.122 - 4.34828 4.34828 4.34828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134000.0 - 197 - 1TET C1 1 3.549 1.044 1.994 - 1TET O1 2 3.436 1.020 1.959 - 1TET C2 3 3.568 1.113 2.127 - 1TET C3 4 3.467 1.128 2.212 - 1TET C4 5 3.483 1.202 2.331 - 1TET C5 6 3.608 1.258 2.367 - 1TET C6 7 3.622 1.350 2.481 - 1TET C7 8 3.726 1.338 2.571 - 1TET C8 9 3.760 1.445 2.655 - 1TET C9 10 3.688 1.560 2.653 - 1TET O2 11 3.729 1.647 2.747 - 1TET C10 12 3.632 1.757 2.773 - 1TET C11 13 3.571 1.566 2.570 - 1TET C12 14 3.539 1.464 2.486 - 1TET C13 15 3.811 1.218 2.581 - 1TET C14 16 3.954 1.225 2.582 - 1TET C15 17 4.029 1.106 2.600 - 1TET C16 18 3.970 0.981 2.596 - 1TET C17 19 3.833 0.974 2.598 - 1TET C18 20 3.750 1.091 2.584 - 1TET C19 21 3.763 0.836 2.600 - 1TET N1 22 3.651 0.807 2.508 - 1TET C20 23 3.719 0.805 2.741 - 1TET C21 24 3.715 1.244 2.274 - 1TET C22 25 3.691 1.173 2.152 - 1TET H1 26 3.363 1.101 2.197 - 1TET H2 27 3.400 1.212 2.401 - 1TET H3 28 3.845 1.440 2.722 - 1TET H4 29 3.532 1.715 2.789 - 1TET H5 30 3.634 1.833 2.694 - 1TET H6 31 3.667 1.807 2.864 - 1TET H7 32 3.507 1.654 2.572 - 1TET H8 33 3.461 1.481 2.412 - 1TET H9 34 4.002 1.322 2.580 - 1TET H10 35 4.138 1.111 2.605 - 1TET H11 36 4.032 0.893 2.597 - 1TET H12 37 3.642 1.088 2.575 - 1TET H13 38 3.840 0.760 2.584 - 1TET H14 39 3.559 0.785 2.548 - 1TET H15 40 3.664 0.889 2.783 - 1TET H16 41 3.805 0.788 2.806 - 1TET H17 42 3.653 0.718 2.737 - 1TET H18 43 3.811 1.288 2.298 - 1TET H19 44 3.769 1.162 2.078 - 2TET C23 45 3.674 0.796 2.376 - 2TET O3 46 3.789 0.809 2.336 - 2TET C24 47 3.562 0.764 2.284 - 2TET C25 48 3.427 0.768 2.321 - 2TET C26 49 3.326 0.748 2.226 - 2TET C27 50 3.354 0.699 2.093 - 2TET C28 51 3.246 0.675 1.997 - 2TET C29 52 3.120 0.617 2.035 - 2TET C30 53 3.012 0.627 1.948 - 2TET C31 54 3.021 0.676 1.820 - 2TET O4 55 2.924 0.681 1.727 - 2TET C32 56 2.798 0.608 1.751 - 2TET C33 57 3.149 0.729 1.782 - 2TET C34 58 3.252 0.728 1.873 - 2TET C35 59 3.090 0.559 2.167 - 2TET C36 60 2.970 0.582 2.243 - 2TET C37 61 2.957 0.536 2.373 - 2TET C38 62 3.058 0.465 2.439 - 2TET C39 63 3.175 0.440 2.367 - 2TET C40 64 3.190 0.483 2.232 - 2TET C41 65 3.275 0.354 2.445 - 2TET N2 66 3.415 0.372 2.398 - 2TET C42 67 3.252 0.202 2.422 - 2TET C43 68 3.491 0.687 2.057 - 2TET C44 69 3.588 0.721 2.152 - 2TET H20 70 3.391 0.802 2.417 - 2TET H21 71 3.225 0.751 2.267 - 2TET H22 72 2.919 0.587 1.989 - 2TET H23 73 2.812 0.511 1.798 - 2TET H24 74 2.748 0.594 1.656 - 2TET H25 75 2.734 0.675 1.811 - 2TET H26 76 3.164 0.783 1.688 - 2TET H27 77 3.346 0.775 1.846 - 2TET H28 78 2.885 0.636 2.200 - 2TET H29 79 2.864 0.560 2.425 - 2TET H30 80 3.043 0.431 2.542 - 2TET H31 81 3.274 0.451 2.172 - 2TET H32 82 3.268 0.372 2.553 - 2TET H33 83 3.452 0.296 2.342 - 2TET H34 84 3.256 0.178 2.316 - 2TET H35 85 3.160 0.165 2.468 - 2TET H36 86 3.328 0.138 2.466 - 2TET H37 87 3.519 0.644 1.962 - 2TET H38 88 3.687 0.716 2.109 - 3TET C45 89 3.515 0.450 2.450 - 3TET O5 90 3.479 0.527 2.541 - 3TET C46 91 3.651 0.453 2.391 - 3TET C47 92 3.769 0.475 2.466 - 3TET C48 93 3.900 0.479 2.409 - 3TET C49 94 3.903 0.458 2.270 - 3TET C50 95 4.025 0.473 2.189 - 3TET C51 96 4.067 0.373 2.096 - 3TET C52 97 4.187 0.390 2.027 - 3TET C53 98 4.264 0.504 2.042 - 3TET O6 99 4.382 0.503 1.975 - 3TET C54 100 4.469 0.616 1.991 - 3TET C55 101 4.217 0.606 2.125 - 3TET C56 102 4.095 0.590 2.196 - 3TET C57 103 3.995 0.244 2.064 - 3TET C58 104 3.987 0.187 1.934 - 3TET C59 105 3.924 0.067 1.915 - 3TET C60 106 3.887 -0.010 2.025 - 3TET C61 107 3.894 0.040 2.154 - 3TET C62 108 3.946 0.169 2.173 - 3TET C63 109 3.848 -0.047 2.268 - 3TET N3 110 3.837 0.014 2.403 - 3TET C64 111 3.938 -0.172 2.289 - 3TET C65 112 3.787 0.435 2.194 - 3TET C66 113 3.659 0.438 2.251 - 3TET H39 114 3.762 0.493 2.573 - 3TET H40 115 3.988 0.481 2.474 - 3TET H41 116 4.232 0.325 1.952 - 3TET H42 117 4.505 0.621 2.095 - 3TET H43 118 4.406 0.701 1.962 - 3TET H44 119 4.550 0.612 1.915 - 3TET H45 120 4.269 0.701 2.135 - 3TET H46 121 4.069 0.669 2.266 - 3TET H47 122 4.022 0.242 1.847 - 3TET H48 123 3.918 0.035 1.812 - 3TET H49 124 3.841 -0.107 2.009 - 3TET H50 125 3.951 0.209 2.274 - 3TET H51 126 3.750 -0.077 2.232 - 3TET H52 127 3.894 -0.027 2.477 - 3TET H53 128 3.891 -0.243 2.358 - 3TET H54 129 4.035 -0.142 2.328 - 3TET H55 130 3.949 -0.225 2.193 - 3TET H56 131 3.794 0.416 2.087 - 3TET H57 132 3.574 0.420 2.184 - 4TET C67 133 3.735 0.089 2.452 - 4TET O7 134 3.631 0.108 2.383 - 4TET C68 135 3.754 0.152 2.587 - 4TET C69 136 3.643 0.195 2.656 - 4TET C70 137 3.649 0.260 2.777 - 4TET C71 138 3.776 0.293 2.831 - 4TET C72 139 3.791 0.376 2.950 - 4TET C73 140 3.890 0.372 3.054 - 4TET C74 141 3.888 0.472 3.159 - 4TET C75 142 3.792 0.574 3.158 - 4TET O8 143 3.792 0.668 3.255 - 4TET C76 144 3.730 0.788 3.223 - 4TET C77 145 3.698 0.565 3.061 - 4TET C78 146 3.693 0.472 2.962 - 4TET C79 147 3.996 0.265 3.057 - 4TET C80 148 4.126 0.287 3.093 - 4TET C81 149 4.220 0.184 3.086 - 4TET C82 150 4.191 0.058 3.043 - 4TET C83 151 4.059 0.032 3.010 - 4TET C84 152 3.960 0.134 3.017 - 4TET C85 153 4.029 -0.104 2.956 - 4TET N4 154 3.995 -0.095 2.815 - 4TET C86 155 3.915 -0.168 3.032 - 4TET C87 156 3.893 0.247 2.761 - 4TET C88 157 3.883 0.178 2.637 - 4TET H58 158 3.546 0.179 2.611 - 4TET H59 159 3.555 0.293 2.821 - 4TET H60 160 3.953 0.455 3.244 - 4TET H61 161 3.776 0.864 3.286 - 4TET H62 162 3.622 0.783 3.240 - 4TET H63 163 3.749 0.821 3.120 - 4TET H64 164 3.619 0.638 3.063 - 4TET H65 165 3.619 0.490 2.885 - 4TET H66 166 4.154 0.389 3.122 - 4TET H67 167 4.320 0.222 3.106 - 4TET H68 168 4.270 -0.016 3.044 - 4TET H69 169 3.857 0.110 2.992 - 4TET H70 170 4.113 -0.173 2.971 - 4TET H71 171 3.972 -0.003 2.778 - 4TET H72 172 3.822 -0.120 3.003 - 4TET H73 173 3.926 -0.151 3.140 - 4TET H74 174 3.906 -0.276 3.011 - 4TET H75 175 3.990 0.272 2.804 - 4TET H76 176 3.974 0.143 2.590 - 5CAP C89 177 3.647 0.948 1.791 - 5CAP O9 178 3.658 1.021 1.922 - 5CAP H77 179 3.749 0.925 1.759 - 5CAP H78 180 3.596 1.012 1.717 - 5CAP H79 181 3.600 0.850 1.788 - 6CAP C90 182 3.825 -0.443 2.633 - 6CAP C91 183 3.962 -0.438 2.688 - 6CAP C92 184 4.065 -0.431 2.573 - 6CAP C93 185 3.997 -0.563 2.769 - 6CAP O10 186 3.987 -0.325 2.768 - 6CAP C94 187 3.979 -0.197 2.723 - 6CAP O11 188 3.931 -0.153 2.617 - 6CAP H80 189 3.806 -0.370 2.554 - 6CAP H81 190 3.758 -0.422 2.718 - 6CAP H82 191 3.806 -0.538 2.584 - 6CAP H83 192 4.062 -0.342 2.511 - 6CAP H84 193 4.050 -0.522 2.514 - 6CAP H85 194 4.160 -0.444 2.625 - 6CAP H86 195 3.921 -0.576 2.846 - 6CAP H87 196 4.009 -0.657 2.714 - 6CAP H88 197 4.092 -0.541 2.819 - 4.34349 4.34349 4.34349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140000.0 - 197 - 1TET C1 1 3.758 1.654 2.303 - 1TET O1 2 3.773 1.779 2.320 - 1TET C2 3 3.716 1.575 2.421 - 1TET C3 4 3.667 1.446 2.400 - 1TET C4 5 3.632 1.368 2.508 - 1TET C5 6 3.645 1.416 2.643 - 1TET C6 7 3.608 1.332 2.757 - 1TET C7 8 3.661 1.201 2.781 - 1TET C8 9 3.614 1.126 2.888 - 1TET C9 10 3.518 1.176 2.983 - 1TET O2 11 3.475 1.105 3.094 - 1TET C10 12 3.499 0.964 3.113 - 1TET C11 13 3.487 1.312 2.968 - 1TET C12 14 3.532 1.386 2.857 - 1TET C13 15 3.760 1.139 2.694 - 1TET C14 16 3.877 1.213 2.657 - 1TET C15 17 3.974 1.151 2.578 - 1TET C16 18 3.964 1.013 2.539 - 1TET C17 19 3.851 0.942 2.573 - 1TET C18 20 3.753 1.004 2.650 - 1TET C19 21 3.836 0.792 2.530 - 1TET N1 22 3.727 0.790 2.431 - 1TET C20 23 3.806 0.698 2.648 - 1TET C21 24 3.692 1.550 2.658 - 1TET C22 25 3.725 1.625 2.548 - 1TET H1 26 3.665 1.401 2.302 - 1TET H2 27 3.605 1.263 2.501 - 1TET H3 28 3.658 1.029 2.914 - 1TET H4 29 3.485 0.907 3.020 - 1TET H5 30 3.434 0.923 3.190 - 1TET H6 31 3.605 0.958 3.140 - 1TET H7 32 3.430 1.354 3.050 - 1TET H8 33 3.492 1.486 2.841 - 1TET H9 34 3.900 1.316 2.678 - 1TET H10 35 4.064 1.202 2.544 - 1TET H11 36 4.035 0.970 2.469 - 1TET H12 37 3.661 0.955 2.676 - 1TET H13 38 3.927 0.761 2.478 - 1TET H14 39 3.631 0.779 2.463 - 1TET H15 40 3.881 0.714 2.726 - 1TET H16 41 3.785 0.594 2.621 - 1TET H17 42 3.711 0.731 2.691 - 1TET H18 43 3.702 1.589 2.760 - 1TET H19 44 3.756 1.728 2.567 - 2TET C23 45 3.743 0.777 2.292 - 2TET O3 46 3.856 0.759 2.245 - 2TET C24 47 3.625 0.770 2.209 - 2TET C25 48 3.631 0.702 2.083 - 2TET C26 49 3.520 0.695 1.998 - 2TET C27 50 3.398 0.755 2.037 - 2TET C28 51 3.279 0.739 1.956 - 2TET C29 52 3.162 0.680 2.006 - 2TET C30 53 3.051 0.663 1.914 - 2TET C31 54 3.065 0.710 1.780 - 2TET O4 55 2.972 0.703 1.682 - 2TET C32 56 2.853 0.634 1.709 - 2TET C33 57 3.183 0.759 1.731 - 2TET C34 58 3.292 0.768 1.823 - 2TET C35 59 3.144 0.629 2.142 - 2TET C36 60 3.046 0.690 2.221 - 2TET C37 61 3.022 0.634 2.351 - 2TET C38 62 3.103 0.532 2.402 - 2TET C39 63 3.211 0.483 2.326 - 2TET C40 64 3.223 0.534 2.198 - 2TET C41 65 3.299 0.378 2.389 - 2TET N2 66 3.422 0.357 2.318 - 2TET C42 67 3.226 0.245 2.408 - 2TET C43 68 3.385 0.816 2.160 - 2TET C44 69 3.498 0.827 2.245 - 2TET H20 70 3.722 0.649 2.058 - 2TET H21 71 3.520 0.640 1.905 - 2TET H22 72 2.959 0.616 1.948 - 2TET H23 73 2.810 0.673 1.802 - 2TET H24 74 2.865 0.526 1.716 - 2TET H25 75 2.785 0.659 1.627 - 2TET H26 76 3.183 0.791 1.626 - 2TET H27 77 3.383 0.809 1.780 - 2TET H28 78 2.992 0.780 2.191 - 2TET H29 79 2.950 0.681 2.417 - 2TET H30 80 3.086 0.495 2.503 - 2TET H31 81 3.309 0.489 2.148 - 2TET H32 82 3.324 0.410 2.490 - 2TET H33 83 3.438 0.264 2.281 - 2TET H34 84 3.200 0.210 2.308 - 2TET H35 85 3.133 0.256 2.464 - 2TET H36 86 3.293 0.175 2.458 - 2TET H37 87 3.292 0.863 2.187 - 2TET H38 88 3.491 0.869 2.345 - 3TET C45 89 3.537 0.434 2.329 - 3TET O5 90 3.520 0.542 2.392 - 3TET C46 91 3.658 0.410 2.248 - 3TET C47 92 3.788 0.450 2.293 - 3TET C48 93 3.903 0.433 2.216 - 3TET C49 94 3.895 0.365 2.094 - 3TET C50 95 4.012 0.332 2.020 - 3TET C51 96 4.039 0.208 1.962 - 3TET C52 97 4.147 0.194 1.871 - 3TET C53 98 4.239 0.294 1.845 - 3TET O6 99 4.359 0.270 1.775 - 3TET C54 100 4.384 0.145 1.714 - 3TET C55 101 4.211 0.415 1.911 - 3TET C56 102 4.100 0.434 1.994 - 3TET C57 103 3.954 0.090 1.989 - 3TET C58 104 3.921 0.006 1.882 - 3TET C59 105 3.846 -0.110 1.904 - 3TET C60 106 3.788 -0.138 2.023 - 3TET C61 107 3.813 -0.055 2.136 - 3TET C62 108 3.901 0.055 2.118 - 3TET C63 109 3.750 -0.094 2.268 - 3TET N3 110 3.763 0.005 2.371 - 3TET C64 111 3.808 -0.218 2.323 - 3TET C65 112 3.765 0.330 2.052 - 3TET C66 113 3.653 0.347 2.126 - 3TET H39 114 3.800 0.505 2.385 - 3TET H40 115 4.000 0.463 2.252 - 3TET H41 116 4.167 0.097 1.824 - 3TET H42 117 4.401 0.064 1.785 - 3TET H43 118 4.478 0.157 1.658 - 3TET H44 119 4.309 0.115 1.640 - 3TET H45 120 4.282 0.492 1.887 - 3TET H46 121 4.073 0.530 2.036 - 3TET H47 122 3.953 0.023 1.779 - 3TET H48 123 3.820 -0.170 1.817 - 3TET H49 124 3.719 -0.222 2.027 - 3TET H50 125 3.913 0.108 2.211 - 3TET H51 126 3.642 -0.101 2.247 - 3TET H52 127 3.839 -0.005 2.437 - 3TET H53 128 3.777 -0.243 2.425 - 3TET H54 129 3.917 -0.209 2.328 - 3TET H55 130 3.782 -0.303 2.259 - 3TET H56 131 3.749 0.271 1.962 - 3TET H57 132 3.559 0.312 2.087 - 4TET C67 133 3.661 0.092 2.409 - 4TET O7 134 3.562 0.099 2.339 - 4TET C68 135 3.670 0.180 2.523 - 4TET C69 136 3.554 0.204 2.597 - 4TET C70 137 3.555 0.286 2.716 - 4TET C71 138 3.677 0.340 2.755 - 4TET C72 139 3.685 0.421 2.876 - 4TET C73 140 3.783 0.406 2.980 - 4TET C74 141 3.779 0.491 3.087 - 4TET C75 142 3.685 0.595 3.101 - 4TET O8 143 3.683 0.684 3.202 - 4TET C76 144 3.756 0.651 3.321 - 4TET C77 145 3.593 0.611 2.993 - 4TET C78 146 3.591 0.525 2.889 - 4TET C79 147 3.882 0.294 2.985 - 4TET C80 148 4.017 0.306 3.024 - 4TET C81 149 4.102 0.201 3.034 - 4TET C82 150 4.059 0.069 2.997 - 4TET C83 151 3.920 0.056 2.964 - 4TET C84 152 3.837 0.170 2.958 - 4TET C85 153 3.881 -0.079 2.930 - 4TET N4 154 3.881 -0.065 2.781 - 4TET C86 155 3.741 -0.133 2.973 - 4TET C87 156 3.793 0.313 2.682 - 4TET C88 157 3.790 0.224 2.574 - 4TET H58 158 3.461 0.154 2.573 - 4TET H59 159 3.466 0.297 2.777 - 4TET H60 160 3.847 0.479 3.170 - 4TET H61 161 3.866 0.658 3.314 - 4TET H62 162 3.721 0.551 3.347 - 4TET H63 163 3.720 0.708 3.407 - 4TET H64 164 3.519 0.688 2.980 - 4TET H65 165 3.535 0.556 2.802 - 4TET H66 166 4.049 0.408 3.041 - 4TET H67 167 4.205 0.219 3.065 - 4TET H68 168 4.125 -0.018 2.999 - 4TET H69 169 3.736 0.144 2.928 - 4TET H70 170 3.955 -0.154 2.960 - 4TET H71 171 3.807 -0.009 2.741 - 4TET H72 172 3.739 -0.239 2.949 - 4TET H73 173 3.658 -0.076 2.930 - 4TET H74 174 3.734 -0.121 3.082 - 4TET H75 175 3.889 0.354 2.710 - 4TET H76 176 3.883 0.193 2.527 - 5CAP C89 177 3.842 1.649 2.083 - 5CAP O9 178 3.778 1.586 2.189 - 5CAP H77 179 3.859 1.579 2.002 - 5CAP H78 180 3.934 1.694 2.121 - 5CAP H79 181 3.788 1.733 2.039 - 6CAP C90 182 4.256 -0.360 2.777 - 6CAP C91 183 4.172 -0.271 2.686 - 6CAP C92 184 4.119 -0.360 2.569 - 6CAP C93 185 4.262 -0.156 2.629 - 6CAP O10 186 4.076 -0.204 2.765 - 6CAP C94 187 3.976 -0.125 2.705 - 6CAP O11 188 3.971 -0.093 2.588 - 6CAP H80 189 4.306 -0.297 2.851 - 6CAP H81 190 4.322 -0.426 2.721 - 6CAP H82 191 4.188 -0.426 2.833 - 6CAP H83 192 4.080 -0.296 2.489 - 6CAP H84 193 4.043 -0.422 2.615 - 6CAP H85 194 4.203 -0.411 2.521 - 6CAP H86 195 4.272 -0.071 2.696 - 6CAP H87 196 4.359 -0.198 2.599 - 6CAP H88 197 4.214 -0.120 2.537 - 4.35376 4.35376 4.35376 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144000.0 - 197 - 1TET C1 1 3.685 1.691 2.289 - 1TET O1 2 3.677 1.813 2.311 - 1TET C2 3 3.785 1.610 2.361 - 1TET C3 4 3.815 1.476 2.322 - 1TET C4 5 3.926 1.407 2.381 - 1TET C5 6 4.001 1.472 2.478 - 1TET C6 7 4.121 1.405 2.530 - 1TET C7 8 4.129 1.268 2.565 - 1TET C8 9 4.253 1.213 2.613 - 1TET C9 10 4.364 1.294 2.614 - 1TET O2 11 4.491 1.258 2.649 - 1TET C10 12 4.540 1.135 2.595 - 1TET C11 13 4.367 1.422 2.569 - 1TET C12 14 4.245 1.480 2.534 - 1TET C13 15 4.014 1.175 2.586 - 1TET C14 16 3.918 1.203 2.686 - 1TET C15 17 3.810 1.114 2.704 - 1TET C16 18 3.795 1.000 2.622 - 1TET C17 19 3.896 0.968 2.530 - 1TET C18 20 4.008 1.053 2.511 - 1TET C19 21 3.889 0.830 2.457 - 1TET N1 22 3.755 0.780 2.431 - 1TET C20 23 3.971 0.728 2.535 - 1TET C21 24 3.962 1.601 2.524 - 1TET C22 25 3.859 1.672 2.463 - 1TET H1 26 3.760 1.427 2.241 - 1TET H2 27 3.962 1.311 2.348 - 1TET H3 28 4.269 1.113 2.650 - 1TET H4 29 4.538 1.134 2.485 - 1TET H5 30 4.474 1.051 2.622 - 1TET H6 31 4.637 1.111 2.639 - 1TET H7 32 4.458 1.482 2.574 - 1TET H8 33 4.242 1.584 2.502 - 1TET H9 34 3.923 1.285 2.758 - 1TET H10 35 3.739 1.134 2.783 - 1TET H11 36 3.708 0.939 2.642 - 1TET H12 37 4.072 1.022 2.429 - 1TET H13 38 3.941 0.862 2.365 - 1TET H14 39 3.685 0.809 2.500 - 1TET H15 40 4.057 0.775 2.585 - 1TET H16 41 4.010 0.648 2.473 - 1TET H17 42 3.913 0.684 2.617 - 1TET H18 43 4.012 1.652 2.604 - 1TET H19 44 3.839 1.776 2.486 - 2TET C23 45 3.699 0.768 2.305 - 2TET O3 46 3.775 0.766 2.208 - 2TET C24 47 3.554 0.741 2.288 - 2TET C25 48 3.451 0.746 2.383 - 2TET C26 49 3.321 0.707 2.360 - 2TET C27 50 3.279 0.677 2.232 - 2TET C28 51 3.138 0.659 2.186 - 2TET C29 52 3.050 0.585 2.265 - 2TET C30 53 2.915 0.574 2.226 - 2TET C31 54 2.868 0.618 2.104 - 2TET O4 55 2.734 0.607 2.064 - 2TET C32 56 2.685 0.689 1.956 - 2TET C33 57 2.959 0.697 2.030 - 2TET C34 58 3.091 0.714 2.070 - 2TET C35 59 3.079 0.514 2.387 - 2TET C36 60 3.026 0.561 2.509 - 2TET C37 61 3.066 0.497 2.625 - 2TET C38 62 3.163 0.400 2.625 - 2TET C39 63 3.222 0.363 2.509 - 2TET C40 64 3.178 0.415 2.391 - 2TET C41 65 3.323 0.258 2.511 - 2TET N2 66 3.431 0.285 2.415 - 2TET C42 67 3.269 0.124 2.469 - 2TET C43 68 3.377 0.673 2.134 - 2TET C44 69 3.511 0.696 2.159 - 2TET H20 70 3.477 0.781 2.482 - 2TET H21 71 3.264 0.712 2.452 - 2TET H22 72 2.848 0.517 2.291 - 2TET H23 73 2.729 0.655 1.863 - 2TET H24 74 2.713 0.794 1.963 - 2TET H25 75 2.576 0.678 1.951 - 2TET H26 76 2.932 0.741 1.935 - 2TET H27 77 3.149 0.779 2.006 - 2TET H28 78 2.956 0.644 2.509 - 2TET H29 79 3.017 0.527 2.717 - 2TET H30 80 3.194 0.360 2.721 - 2TET H31 81 3.233 0.392 2.300 - 2TET H32 82 3.371 0.251 2.608 - 2TET H33 83 3.408 0.292 2.316 - 2TET H34 84 3.349 0.052 2.450 - 2TET H35 85 3.206 0.136 2.381 - 2TET H36 86 3.211 0.077 2.548 - 2TET H37 87 3.345 0.662 2.031 - 2TET H38 88 3.589 0.702 2.082 - 3TET C45 89 3.545 0.356 2.439 - 3TET O5 90 3.569 0.397 2.552 - 3TET C46 91 3.651 0.370 2.335 - 3TET C47 92 3.767 0.437 2.360 - 3TET C48 93 3.869 0.454 2.264 - 3TET C49 94 3.843 0.407 2.135 - 3TET C50 95 3.940 0.428 2.030 - 3TET C51 96 3.985 0.329 1.935 - 3TET C52 97 4.071 0.368 1.836 - 3TET C53 98 4.121 0.497 1.819 - 3TET O6 99 4.195 0.518 1.708 - 3TET C54 100 4.308 0.607 1.715 - 3TET C55 101 4.081 0.593 1.909 - 3TET C56 102 3.988 0.563 2.014 - 3TET C57 103 3.953 0.183 1.946 - 3TET C58 104 3.911 0.101 1.837 - 3TET C59 105 3.895 -0.037 1.860 - 3TET C60 106 3.907 -0.093 1.981 - 3TET C61 107 3.938 -0.020 2.091 - 3TET C62 108 3.960 0.119 2.071 - 3TET C63 109 3.946 -0.080 2.221 - 3TET N3 110 3.844 -0.025 2.312 - 3TET C64 111 4.080 -0.056 2.296 - 3TET C65 112 3.726 0.344 2.110 - 3TET C66 113 3.633 0.324 2.207 - 3TET H39 114 3.799 0.469 2.459 - 3TET H40 115 3.961 0.504 2.294 - 3TET H41 116 4.109 0.299 1.761 - 3TET H42 117 4.382 0.573 1.788 - 3TET H43 118 4.283 0.714 1.723 - 3TET H44 119 4.369 0.603 1.625 - 3TET H45 120 4.113 0.696 1.892 - 3TET H46 121 3.965 0.644 2.083 - 3TET H47 122 3.897 0.140 1.738 - 3TET H48 123 3.871 -0.101 1.777 - 3TET H49 124 3.890 -0.200 1.988 - 3TET H50 125 3.988 0.177 2.159 - 3TET H51 126 3.936 -0.188 2.212 - 3TET H52 127 3.878 0.025 2.395 - 3TET H53 128 4.162 -0.065 2.224 - 3TET H54 129 4.098 -0.129 2.375 - 3TET H55 130 4.082 0.043 2.341 - 3TET H56 131 3.712 0.303 2.010 - 3TET H57 132 3.538 0.277 2.181 - 4TET C67 133 3.724 -0.088 2.332 - 4TET O7 134 3.693 -0.180 2.256 - 4TET C68 135 3.648 -0.067 2.460 - 4TET C69 136 3.552 -0.158 2.507 - 4TET C70 137 3.476 -0.140 2.620 - 4TET C71 138 3.501 -0.024 2.702 - 4TET C72 139 3.419 -0.010 2.822 - 4TET C73 140 3.470 0.030 2.946 - 4TET C74 141 3.382 0.046 3.054 - 4TET C75 142 3.246 0.020 3.046 - 4TET O8 143 3.167 0.051 3.151 - 4TET C76 144 3.041 0.100 3.119 - 4TET C77 145 3.197 -0.018 2.924 - 4TET C78 146 3.278 -0.037 2.815 - 4TET C79 147 3.616 0.053 2.969 - 4TET C80 148 3.654 0.163 3.052 - 4TET C81 149 3.787 0.181 3.081 - 4TET C82 150 3.887 0.095 3.032 - 4TET C83 151 3.851 -0.016 2.951 - 4TET C84 152 3.711 -0.041 2.922 - 4TET C85 153 3.964 -0.108 2.912 - 4TET N4 154 3.966 -0.105 2.763 - 4TET C86 155 3.955 -0.252 2.965 - 4TET C87 156 3.591 0.073 2.655 - 4TET C88 157 3.659 0.053 2.537 - 4TET H58 158 3.534 -0.248 2.449 - 4TET H59 159 3.408 -0.221 2.642 - 4TET H60 160 3.423 0.073 3.151 - 4TET H61 161 2.975 0.022 3.081 - 4TET H62 162 3.035 0.181 3.046 - 4TET H63 163 2.986 0.128 3.209 - 4TET H64 164 3.092 -0.042 2.903 - 4TET H65 165 3.234 -0.076 2.724 - 4TET H66 166 3.575 0.225 3.092 - 4TET H67 167 3.815 0.270 3.137 - 4TET H68 168 3.993 0.113 3.050 - 4TET H69 169 3.689 -0.132 2.867 - 4TET H70 170 4.055 -0.067 2.958 - 4TET H71 171 3.892 -0.156 2.716 - 4TET H72 172 3.856 -0.287 2.932 - 4TET H73 173 3.959 -0.254 3.074 - 4TET H74 174 4.031 -0.315 2.918 - 4TET H75 175 3.618 0.155 2.722 - 4TET H76 176 3.722 0.133 2.499 - 5CAP C89 177 3.518 1.688 2.119 - 5CAP O9 178 3.595 1.612 2.212 - 5CAP H77 179 3.583 1.721 2.038 - 5CAP H78 180 3.463 1.772 2.163 - 5CAP H79 181 3.444 1.622 2.072 - 6CAP C90 182 4.138 0.312 2.840 - 6CAP C91 183 4.075 0.234 2.729 - 6CAP C92 184 4.148 0.254 2.596 - 6CAP C93 185 3.927 0.291 2.725 - 6CAP O10 186 4.075 0.096 2.764 - 6CAP C94 187 4.006 0.008 2.698 - 6CAP O11 188 3.981 0.009 2.578 - 6CAP H80 189 4.150 0.415 2.808 - 6CAP H81 190 4.235 0.267 2.865 - 6CAP H82 191 4.070 0.317 2.925 - 6CAP H83 192 4.160 0.363 2.592 - 6CAP H84 193 4.093 0.219 2.508 - 6CAP H85 194 4.250 0.215 2.604 - 6CAP H86 195 3.878 0.273 2.629 - 6CAP H87 196 3.872 0.245 2.807 - 6CAP H88 197 3.933 0.400 2.738 - 4.35319 4.35319 4.35319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156000.0 - 197 - 1TET C1 1 3.356 1.163 2.169 - 1TET O1 2 3.416 1.183 2.065 - 1TET C2 3 3.436 1.194 2.292 - 1TET C3 4 3.381 1.173 2.416 - 1TET C4 5 3.452 1.201 2.535 - 1TET C5 6 3.577 1.257 2.533 - 1TET C6 7 3.650 1.289 2.661 - 1TET C7 8 3.785 1.265 2.688 - 1TET C8 9 3.841 1.320 2.805 - 1TET C9 10 3.763 1.385 2.906 - 1TET O2 11 3.810 1.426 3.030 - 1TET C10 12 3.938 1.373 3.062 - 1TET C11 13 3.628 1.396 2.881 - 1TET C12 14 3.576 1.343 2.767 - 1TET C13 15 3.874 1.182 2.596 - 1TET C14 16 3.991 1.236 2.543 - 1TET C15 17 4.079 1.166 2.464 - 1TET C16 18 4.050 1.034 2.432 - 1TET C17 19 3.938 0.971 2.482 - 1TET C18 20 3.850 1.047 2.567 - 1TET C19 21 3.910 0.820 2.445 - 1TET N1 22 3.778 0.803 2.381 - 1TET C20 23 3.913 0.736 2.570 - 1TET C21 24 3.628 1.293 2.410 - 1TET C22 25 3.565 1.257 2.291 - 1TET H1 26 3.282 1.128 2.424 - 1TET H2 27 3.406 1.170 2.629 - 1TET H3 28 3.947 1.308 2.825 - 1TET H4 29 4.017 1.427 3.008 - 1TET H5 30 3.944 1.267 3.033 - 1TET H6 31 3.955 1.380 3.169 - 1TET H7 32 3.559 1.449 2.946 - 1TET H8 33 3.471 1.365 2.753 - 1TET H9 34 4.021 1.336 2.576 - 1TET H10 35 4.171 1.208 2.424 - 1TET H11 36 4.127 0.996 2.366 - 1TET H12 37 3.757 1.003 2.599 - 1TET H13 38 3.987 0.785 2.376 - 1TET H14 39 3.697 0.800 2.444 - 1TET H15 40 4.015 0.731 2.610 - 1TET H16 41 3.889 0.632 2.546 - 1TET H17 42 3.831 0.756 2.639 - 1TET H18 43 3.722 1.347 2.399 - 1TET H19 44 3.607 1.283 2.195 - 2TET C23 45 3.765 0.799 2.245 - 2TET O3 46 3.867 0.785 2.180 - 2TET C24 47 3.635 0.776 2.188 - 2TET C25 48 3.624 0.704 2.064 - 2TET C26 49 3.498 0.673 2.015 - 2TET C27 50 3.381 0.722 2.074 - 2TET C28 51 3.252 0.692 2.003 - 2TET C29 52 3.129 0.669 2.070 - 2TET C30 53 3.004 0.662 2.001 - 2TET C31 54 3.003 0.658 1.861 - 2TET O4 55 2.879 0.644 1.806 - 2TET C32 56 2.868 0.652 1.662 - 2TET C33 57 3.124 0.686 1.791 - 2TET C34 58 3.244 0.700 1.861 - 2TET C35 59 3.124 0.641 2.216 - 2TET C36 60 3.040 0.714 2.298 - 2TET C37 61 3.032 0.684 2.433 - 2TET C38 62 3.103 0.582 2.490 - 2TET C39 63 3.184 0.505 2.409 - 2TET C40 64 3.194 0.530 2.272 - 2TET C41 65 3.256 0.389 2.477 - 2TET N2 66 3.388 0.366 2.408 - 2TET C42 67 3.165 0.262 2.469 - 2TET C43 68 3.390 0.805 2.187 - 2TET C44 69 3.515 0.825 2.244 - 2TET H20 70 3.711 0.673 2.007 - 2TET H21 71 3.504 0.600 1.936 - 2TET H22 72 2.912 0.648 2.055 - 2TET H23 73 2.774 0.606 1.629 - 2TET H24 74 2.948 0.597 1.612 - 2TET H25 75 2.858 0.753 1.623 - 2TET H26 76 3.133 0.692 1.684 - 2TET H27 77 3.340 0.719 1.813 - 2TET H28 78 2.989 0.803 2.264 - 2TET H29 79 2.962 0.748 2.485 - 2TET H30 80 3.092 0.566 2.597 - 2TET H31 81 3.259 0.471 2.208 - 2TET H32 82 3.274 0.420 2.580 - 2TET H33 83 3.398 0.288 2.345 - 2TET H34 84 3.075 0.272 2.531 - 2TET H35 85 3.223 0.179 2.509 - 2TET H36 86 3.134 0.243 2.366 - 2TET H37 87 3.304 0.848 2.234 - 2TET H38 88 3.528 0.880 2.338 - 3TET C45 89 3.501 0.448 2.417 - 3TET O5 90 3.504 0.541 2.493 - 3TET C46 91 3.616 0.411 2.328 - 3TET C47 92 3.747 0.446 2.365 - 3TET C48 93 3.859 0.419 2.288 - 3TET C49 94 3.840 0.365 2.160 - 3TET C50 95 3.940 0.348 2.056 - 3TET C51 96 3.954 0.224 1.987 - 3TET C52 97 4.059 0.216 1.898 - 3TET C53 98 4.150 0.321 1.869 - 3TET O6 99 4.259 0.304 1.781 - 3TET C54 100 4.337 0.182 1.804 - 3TET C55 101 4.128 0.443 1.933 - 3TET C56 102 4.029 0.456 2.027 - 3TET C57 103 3.870 0.104 2.009 - 3TET C58 104 3.792 0.047 1.904 - 3TET C59 105 3.701 -0.054 1.931 - 3TET C60 106 3.677 -0.105 2.057 - 3TET C61 107 3.750 -0.051 2.167 - 3TET C62 108 3.849 0.049 2.136 - 3TET C63 109 3.727 -0.106 2.305 - 3TET N3 110 3.758 -0.007 2.411 - 3TET C64 111 3.809 -0.238 2.333 - 3TET C65 112 3.704 0.321 2.128 - 3TET C66 113 3.597 0.339 2.214 - 3TET H39 114 3.754 0.492 2.463 - 3TET H40 115 3.962 0.446 2.311 - 3TET H41 116 4.063 0.119 1.849 - 3TET H42 117 4.443 0.214 1.812 - 3TET H43 118 4.325 0.103 1.729 - 3TET H44 119 4.324 0.139 1.904 - 3TET H45 120 4.189 0.531 1.912 - 3TET H46 121 4.012 0.550 2.079 - 3TET H47 122 3.802 0.066 1.797 - 3TET H48 123 3.655 -0.095 1.842 - 3TET H49 124 3.609 -0.187 2.076 - 3TET H50 125 3.901 0.093 2.221 - 3TET H51 126 3.620 -0.129 2.313 - 3TET H52 127 3.848 -0.015 2.460 - 3TET H53 128 3.777 -0.312 2.260 - 3TET H54 129 3.780 -0.271 2.433 - 3TET H55 130 3.918 -0.223 2.322 - 3TET H56 131 3.682 0.284 2.029 - 3TET H57 132 3.505 0.302 2.168 - 4TET C67 133 3.669 0.085 2.461 - 4TET O7 134 3.553 0.088 2.422 - 4TET C68 135 3.702 0.168 2.580 - 4TET C69 136 3.601 0.229 2.652 - 4TET C70 137 3.631 0.322 2.752 - 4TET C71 138 3.766 0.356 2.780 - 4TET C72 139 3.783 0.440 2.898 - 4TET C73 140 3.867 0.405 3.003 - 4TET C74 141 3.874 0.493 3.111 - 4TET C75 142 3.804 0.611 3.119 - 4TET O8 143 3.813 0.701 3.222 - 4TET C76 144 3.810 0.653 3.354 - 4TET C77 145 3.721 0.642 3.009 - 4TET C78 146 3.715 0.560 2.900 - 4TET C79 147 3.958 0.289 3.018 - 4TET C80 148 4.092 0.301 3.056 - 4TET C81 149 4.169 0.191 3.074 - 4TET C82 150 4.125 0.068 3.025 - 4TET C83 151 3.997 0.053 2.977 - 4TET C84 152 3.909 0.160 2.982 - 4TET C85 153 3.947 -0.083 2.928 - 4TET N4 154 3.921 -0.074 2.786 - 4TET C86 155 3.813 -0.131 2.992 - 4TET C87 156 3.869 0.300 2.698 - 4TET C88 157 3.836 0.211 2.596 - 4TET H58 158 3.497 0.215 2.623 - 4TET H59 159 3.551 0.364 2.812 - 4TET H60 160 3.945 0.473 3.190 - 4TET H61 161 3.728 0.580 3.370 - 4TET H62 162 3.789 0.739 3.417 - 4TET H63 163 3.901 0.601 3.385 - 4TET H64 164 3.670 0.737 3.002 - 4TET H65 165 3.648 0.589 2.820 - 4TET H66 166 4.127 0.401 3.076 - 4TET H67 167 4.271 0.201 3.110 - 4TET H68 168 4.192 -0.017 3.036 - 4TET H69 169 3.805 0.151 2.952 - 4TET H70 170 4.031 -0.152 2.945 - 4TET H71 171 3.822 -0.063 2.759 - 4TET H72 172 3.826 -0.143 3.101 - 4TET H73 173 3.789 -0.230 2.952 - 4TET H74 174 3.735 -0.056 2.983 - 4TET H75 175 3.975 0.311 2.719 - 4TET H76 176 3.905 0.171 2.523 - 5CAP C89 177 3.158 1.083 2.056 - 5CAP O9 178 3.231 1.110 2.183 - 5CAP H77 179 3.051 1.061 2.068 - 5CAP H78 180 3.209 1.004 2.002 - 5CAP H79 181 3.153 1.170 1.990 - 6CAP C90 182 4.249 -0.161 2.500 - 6CAP C91 183 4.252 -0.108 2.649 - 6CAP C92 184 4.264 0.043 2.652 - 6CAP C93 185 4.369 -0.173 2.714 - 6CAP O10 186 4.135 -0.148 2.725 - 6CAP C94 187 4.010 -0.102 2.688 - 6CAP O11 188 3.970 -0.088 2.575 - 6CAP H80 189 4.240 -0.270 2.502 - 6CAP H81 190 4.336 -0.131 2.441 - 6CAP H82 191 4.162 -0.125 2.443 - 6CAP H83 192 4.179 0.083 2.596 - 6CAP H84 193 4.355 0.072 2.598 - 6CAP H85 194 4.256 0.077 2.755 - 6CAP H86 195 4.360 -0.282 2.704 - 6CAP H87 196 4.455 -0.137 2.657 - 6CAP H88 197 4.384 -0.156 2.821 - 4.34558 4.34558 4.34558 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168000.0 - 197 - 1TET C1 1 3.670 1.005 2.006 - 1TET O1 2 3.557 0.970 1.977 - 1TET C2 3 3.695 1.082 2.133 - 1TET C3 4 3.595 1.089 2.237 - 1TET C4 5 3.622 1.153 2.362 - 1TET C5 6 3.740 1.220 2.384 - 1TET C6 7 3.761 1.294 2.508 - 1TET C7 8 3.864 1.267 2.596 - 1TET C8 9 3.866 1.344 2.711 - 1TET C9 10 3.770 1.445 2.737 - 1TET O2 11 3.771 1.526 2.845 - 1TET C10 12 3.893 1.562 2.903 - 1TET C11 13 3.669 1.468 2.643 - 1TET C12 14 3.663 1.390 2.529 - 1TET C13 15 3.967 1.171 2.581 - 1TET C14 16 4.103 1.208 2.589 - 1TET C15 17 4.206 1.123 2.574 - 1TET C16 18 4.168 0.988 2.538 - 1TET C17 19 4.030 0.951 2.519 - 1TET C18 20 3.932 1.040 2.549 - 1TET C19 21 4.010 0.802 2.498 - 1TET N1 22 3.871 0.783 2.459 - 1TET C20 23 4.031 0.709 2.618 - 1TET C21 24 3.844 1.208 2.286 - 1TET C22 25 3.820 1.145 2.163 - 1TET H1 26 3.497 1.042 2.233 - 1TET H2 27 3.544 1.154 2.437 - 1TET H3 28 3.945 1.329 2.783 - 1TET H4 29 3.960 1.600 2.825 - 1TET H5 30 3.940 1.476 2.952 - 1TET H6 31 3.879 1.636 2.981 - 1TET H7 32 3.600 1.552 2.654 - 1TET H8 33 3.578 1.394 2.462 - 1TET H9 34 4.130 1.312 2.594 - 1TET H10 35 4.304 1.168 2.565 - 1TET H11 36 4.251 0.918 2.530 - 1TET H12 37 3.830 1.003 2.554 - 1TET H13 38 4.083 0.777 2.422 - 1TET H14 39 3.801 0.764 2.531 - 1TET H15 40 4.034 0.608 2.575 - 1TET H16 41 3.948 0.727 2.686 - 1TET H17 42 4.128 0.740 2.661 - 1TET H18 43 3.939 1.251 2.314 - 1TET H19 44 3.898 1.142 2.088 - 2TET C23 45 3.831 0.774 2.324 - 2TET O3 46 3.913 0.786 2.240 - 2TET C24 47 3.692 0.742 2.297 - 2TET C25 48 3.586 0.783 2.379 - 2TET C26 49 3.457 0.787 2.340 - 2TET C27 50 3.419 0.746 2.212 - 2TET C28 51 3.273 0.764 2.167 - 2TET C29 52 3.163 0.731 2.255 - 2TET C30 53 3.031 0.756 2.202 - 2TET C31 54 3.009 0.803 2.072 - 2TET O4 55 2.888 0.822 2.015 - 2TET C32 56 2.779 0.763 2.080 - 2TET C33 57 3.118 0.827 1.990 - 2TET C34 58 3.249 0.812 2.038 - 2TET C35 59 3.171 0.645 2.376 - 2TET C36 60 3.109 0.693 2.495 - 2TET C37 61 3.117 0.618 2.613 - 2TET C38 62 3.192 0.502 2.609 - 2TET C39 63 3.262 0.451 2.494 - 2TET C40 64 3.244 0.528 2.378 - 2TET C41 65 3.345 0.329 2.502 - 2TET N2 66 3.460 0.337 2.413 - 2TET C42 67 3.257 0.209 2.469 - 2TET C43 68 3.523 0.701 2.125 - 2TET C44 69 3.660 0.694 2.172 - 2TET H20 70 3.612 0.824 2.476 - 2TET H21 71 3.384 0.831 2.407 - 2TET H22 72 2.942 0.733 2.259 - 2TET H23 73 2.684 0.790 2.034 - 2TET H24 74 2.775 0.800 2.183 - 2TET H25 75 2.794 0.655 2.085 - 2TET H26 76 3.094 0.845 1.885 - 2TET H27 77 3.326 0.838 1.965 - 2TET H28 78 3.053 0.786 2.502 - 2TET H29 79 3.075 0.656 2.705 - 2TET H30 80 3.201 0.444 2.701 - 2TET H31 81 3.297 0.499 2.287 - 2TET H32 82 3.379 0.320 2.606 - 2TET H33 83 3.471 0.268 2.339 - 2TET H34 84 3.222 0.232 2.367 - 2TET H35 85 3.174 0.195 2.538 - 2TET H36 86 3.319 0.118 2.462 - 2TET H37 87 3.505 0.676 2.021 - 2TET H38 88 3.735 0.650 2.106 - 3TET C45 89 3.578 0.404 2.436 - 3TET O5 90 3.589 0.457 2.543 - 3TET C46 91 3.693 0.386 2.342 - 3TET C47 92 3.820 0.430 2.369 - 3TET C48 93 3.921 0.414 2.278 - 3TET C49 94 3.896 0.364 2.147 - 3TET C50 95 4.009 0.365 2.047 - 3TET C51 96 4.049 0.248 1.979 - 3TET C52 97 4.149 0.261 1.879 - 3TET C53 98 4.216 0.383 1.857 - 3TET O6 99 4.314 0.392 1.757 - 3TET C54 100 4.436 0.460 1.787 - 3TET C55 101 4.178 0.496 1.923 - 3TET C56 102 4.067 0.493 2.015 - 3TET C57 103 3.983 0.116 2.006 - 3TET C58 104 3.935 0.039 1.898 - 3TET C59 105 3.895 -0.091 1.907 - 3TET C60 106 3.894 -0.150 2.034 - 3TET C61 107 3.934 -0.080 2.147 - 3TET C62 108 3.988 0.048 2.128 - 3TET C63 109 3.936 -0.145 2.284 - 3TET N3 110 3.851 -0.065 2.370 - 3TET C64 111 4.080 -0.164 2.333 - 3TET C65 112 3.767 0.316 2.120 - 3TET C66 113 3.668 0.328 2.217 - 3TET H39 114 3.840 0.474 2.467 - 3TET H40 115 4.023 0.443 2.302 - 3TET H41 116 4.175 0.176 1.818 - 3TET H42 117 4.524 0.395 1.778 - 3TET H43 118 4.441 0.502 1.888 - 3TET H44 119 4.455 0.540 1.715 - 3TET H45 120 4.230 0.590 1.909 - 3TET H46 121 4.024 0.582 2.060 - 3TET H47 122 3.943 0.087 1.801 - 3TET H48 123 3.875 -0.152 1.819 - 3TET H49 124 3.855 -0.251 2.043 - 3TET H50 125 4.032 0.108 2.207 - 3TET H51 126 3.898 -0.248 2.279 - 3TET H52 127 3.890 -0.005 2.442 - 3TET H53 128 4.133 -0.244 2.281 - 3TET H54 129 4.075 -0.192 2.438 - 3TET H55 130 4.132 -0.068 2.328 - 3TET H56 131 3.744 0.285 2.018 - 3TET H57 132 3.569 0.287 2.199 - 4TET C67 133 3.726 -0.108 2.405 - 4TET O7 134 3.675 -0.195 2.334 - 4TET C68 135 3.643 -0.048 2.514 - 4TET C69 136 3.534 -0.120 2.572 - 4TET C70 137 3.463 -0.065 2.675 - 4TET C71 138 3.479 0.069 2.718 - 4TET C72 139 3.388 0.150 2.815 - 4TET C73 140 3.429 0.237 2.918 - 4TET C74 141 3.337 0.319 2.983 - 4TET C75 142 3.196 0.307 2.961 - 4TET O8 143 3.104 0.383 3.024 - 4TET C76 144 3.141 0.467 3.137 - 4TET C77 145 3.150 0.208 2.878 - 4TET C78 146 3.250 0.131 2.806 - 4TET C79 147 3.572 0.261 2.947 - 4TET C80 148 3.630 0.386 2.971 - 4TET C81 149 3.761 0.400 3.004 - 4TET C82 150 3.843 0.289 3.019 - 4TET C83 151 3.787 0.164 2.989 - 4TET C84 152 3.656 0.149 2.960 - 4TET C85 153 3.876 0.040 2.997 - 4TET N4 154 3.877 -0.029 2.865 - 4TET C86 155 3.838 -0.055 3.115 - 4TET C87 156 3.594 0.137 2.665 - 4TET C88 157 3.673 0.079 2.562 - 4TET H58 158 3.512 -0.221 2.539 - 4TET H59 159 3.389 -0.129 2.721 - 4TET H60 160 3.379 0.383 3.060 - 4TET H61 161 3.182 0.407 3.220 - 4TET H62 162 3.052 0.512 3.180 - 4TET H63 163 3.211 0.548 3.117 - 4TET H64 164 3.044 0.188 2.860 - 4TET H65 165 3.212 0.059 2.735 - 4TET H66 166 3.566 0.475 2.964 - 4TET H67 167 3.799 0.501 3.016 - 4TET H68 168 3.949 0.299 3.035 - 4TET H69 169 3.613 0.050 2.952 - 4TET H70 170 3.978 0.075 3.016 - 4TET H71 171 3.790 -0.066 2.828 - 4TET H72 172 3.840 0.002 3.210 - 4TET H73 173 3.903 -0.143 3.117 - 4TET H74 174 3.735 -0.090 3.105 - 4TET H75 175 3.607 0.240 2.692 - 4TET H76 176 3.747 0.142 2.515 - 5CAP C89 177 3.768 0.902 1.811 - 5CAP O9 178 3.787 0.974 1.933 - 5CAP H77 179 3.697 0.821 1.828 - 5CAP H78 180 3.859 0.861 1.765 - 5CAP H79 181 3.734 0.977 1.739 - 6CAP C90 182 4.221 0.064 2.634 - 6CAP C91 183 4.121 0.172 2.681 - 6CAP C92 184 4.053 0.229 2.560 - 6CAP C93 185 4.205 0.280 2.748 - 6CAP O10 186 4.036 0.122 2.788 - 6CAP C94 187 3.952 0.019 2.763 - 6CAP O11 188 3.930 -0.036 2.655 - 6CAP H80 189 4.303 0.109 2.580 - 6CAP H81 190 4.179 -0.018 2.576 - 6CAP H82 191 4.266 0.028 2.728 - 6CAP H83 192 4.013 0.149 2.499 - 6CAP H84 193 4.126 0.284 2.501 - 6CAP H85 194 3.978 0.301 2.595 - 6CAP H86 195 4.134 0.358 2.778 - 6CAP H87 196 4.263 0.253 2.837 - 6CAP H88 197 4.277 0.322 2.677 - 4.34099 4.34099 4.34099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180000.0 - 197 - 1TET C1 1 3.454 1.107 2.146 - 1TET O1 2 3.502 1.117 2.036 - 1TET C2 3 3.533 1.145 2.256 - 1TET C3 4 3.476 1.162 2.381 - 1TET C4 5 3.546 1.214 2.487 - 1TET C5 6 3.682 1.263 2.466 - 1TET C6 7 3.749 1.327 2.587 - 1TET C7 8 3.884 1.314 2.624 - 1TET C8 9 3.934 1.388 2.736 - 1TET C9 10 3.860 1.476 2.812 - 1TET O2 11 3.919 1.549 2.914 - 1TET C10 12 3.844 1.649 2.981 - 1TET C11 13 3.726 1.489 2.771 - 1TET C12 14 3.676 1.419 2.666 - 1TET C13 15 3.974 1.225 2.557 - 1TET C14 16 4.104 1.261 2.515 - 1TET C15 17 4.196 1.170 2.460 - 1TET C16 18 4.166 1.031 2.456 - 1TET C17 19 4.043 0.988 2.501 - 1TET C18 20 3.944 1.085 2.543 - 1TET C19 21 4.013 0.843 2.501 - 1TET N1 22 3.880 0.824 2.441 - 1TET C20 23 4.000 0.790 2.648 - 1TET C21 24 3.743 1.233 2.343 - 1TET C22 25 3.671 1.171 2.241 - 1TET H1 26 3.371 1.143 2.403 - 1TET H2 27 3.504 1.220 2.588 - 1TET H3 28 4.036 1.366 2.765 - 1TET H4 29 3.763 1.599 3.036 - 1TET H5 30 3.809 1.727 2.913 - 1TET H6 31 3.919 1.693 3.048 - 1TET H7 32 3.661 1.561 2.820 - 1TET H8 33 3.570 1.436 2.650 - 1TET H9 34 4.142 1.361 2.532 - 1TET H10 35 4.291 1.205 2.421 - 1TET H11 36 4.246 0.969 2.415 - 1TET H12 37 3.850 1.046 2.579 - 1TET H13 38 4.096 0.788 2.454 - 1TET H14 39 3.798 0.825 2.501 - 1TET H15 40 4.097 0.757 2.690 - 1TET H16 41 3.939 0.700 2.646 - 1TET H17 42 3.960 0.868 2.715 - 1TET H18 43 3.847 1.254 2.320 - 1TET H19 44 3.725 1.138 2.154 - 2TET C23 45 3.859 0.766 2.310 - 2TET O3 46 3.962 0.740 2.242 - 2TET C24 47 3.727 0.745 2.252 - 2TET C25 48 3.708 0.651 2.155 - 2TET C26 49 3.582 0.634 2.098 - 2TET C27 50 3.467 0.704 2.152 - 2TET C28 51 3.330 0.694 2.093 - 2TET C29 52 3.207 0.681 2.169 - 2TET C30 53 3.085 0.694 2.101 - 2TET C31 54 3.078 0.695 1.962 - 2TET O4 55 2.954 0.679 1.911 - 2TET C32 56 2.955 0.678 1.765 - 2TET C33 57 3.200 0.691 1.890 - 2TET C34 58 3.322 0.701 1.953 - 2TET C35 59 3.201 0.671 2.320 - 2TET C36 60 3.105 0.742 2.395 - 2TET C37 61 3.098 0.732 2.537 - 2TET C38 62 3.180 0.645 2.604 - 2TET C39 63 3.274 0.567 2.532 - 2TET C40 64 3.284 0.586 2.397 - 2TET C41 65 3.358 0.470 2.608 - 2TET N2 66 3.464 0.431 2.524 - 2TET C42 67 3.277 0.351 2.647 - 2TET C43 68 3.488 0.788 2.256 - 2TET C44 69 3.613 0.807 2.306 - 2TET H20 70 3.792 0.597 2.113 - 2TET H21 71 3.564 0.560 2.020 - 2TET H22 72 2.994 0.683 2.158 - 2TET H23 73 2.856 0.673 1.717 - 2TET H24 74 3.010 0.591 1.728 - 2TET H25 75 3.006 0.767 1.727 - 2TET H26 76 3.203 0.694 1.781 - 2TET H27 77 3.406 0.713 1.885 - 2TET H28 78 3.047 0.821 2.346 - 2TET H29 79 3.030 0.794 2.594 - 2TET H30 80 3.156 0.633 2.709 - 2TET H31 81 3.353 0.527 2.339 - 2TET H32 82 3.383 0.521 2.703 - 2TET H33 83 3.452 0.339 2.480 - 2TET H34 84 3.203 0.326 2.571 - 2TET H35 85 3.223 0.374 2.740 - 2TET H36 86 3.349 0.271 2.667 - 2TET H37 87 3.405 0.843 2.300 - 2TET H38 88 3.622 0.883 2.384 - 3TET C45 89 3.597 0.473 2.526 - 3TET O5 90 3.626 0.574 2.588 - 3TET C46 91 3.694 0.406 2.435 - 3TET C47 92 3.834 0.421 2.456 - 3TET C48 93 3.918 0.381 2.354 - 3TET C49 94 3.869 0.310 2.237 - 3TET C50 95 3.963 0.288 2.122 - 3TET C51 96 3.954 0.175 2.025 - 3TET C52 97 4.051 0.177 1.924 - 3TET C53 98 4.147 0.271 1.902 - 3TET O6 99 4.234 0.258 1.796 - 3TET C54 100 4.375 0.289 1.808 - 3TET C55 101 4.142 0.378 1.990 - 3TET C56 102 4.056 0.388 2.097 - 3TET C57 103 3.866 0.059 2.025 - 3TET C58 104 3.782 0.027 1.916 - 3TET C59 105 3.692 -0.073 1.915 - 3TET C60 106 3.682 -0.151 2.029 - 3TET C61 107 3.765 -0.132 2.141 - 3TET C62 108 3.852 -0.020 2.138 - 3TET C63 109 3.746 -0.220 2.261 - 3TET N3 110 3.725 -0.137 2.381 - 3TET C64 111 3.857 -0.313 2.289 - 3TET C65 112 3.732 0.282 2.225 - 3TET C66 113 3.645 0.331 2.329 - 3TET H39 114 3.865 0.480 2.542 - 3TET H40 115 4.022 0.403 2.371 - 3TET H41 116 4.043 0.093 1.857 - 3TET H42 117 4.396 0.396 1.801 - 3TET H43 118 4.421 0.250 1.717 - 3TET H44 119 4.422 0.246 1.896 - 3TET H45 120 4.215 0.458 1.980 - 3TET H46 121 4.055 0.479 2.157 - 3TET H47 122 3.780 0.090 1.828 - 3TET H48 123 3.635 -0.091 1.824 - 3TET H49 124 3.607 -0.228 2.020 - 3TET H50 125 3.904 0.010 2.229 - 3TET H51 126 3.652 -0.274 2.243 - 3TET H52 127 3.785 -0.057 2.396 - 3TET H53 128 3.887 -0.380 2.207 - 3TET H54 129 3.836 -0.374 2.377 - 3TET H55 130 3.949 -0.261 2.320 - 3TET H56 131 3.692 0.228 2.139 - 3TET H57 132 3.539 0.322 2.309 - 4TET C67 133 3.655 -0.186 2.490 - 4TET O7 134 3.600 -0.297 2.487 - 4TET C68 135 3.627 -0.100 2.603 - 4TET C69 136 3.573 -0.145 2.722 - 4TET C70 137 3.518 -0.058 2.813 - 4TET C71 138 3.522 0.084 2.784 - 4TET C72 139 3.461 0.181 2.883 - 4TET C73 140 3.539 0.282 2.944 - 4TET C74 141 3.470 0.371 3.034 - 4TET C75 142 3.338 0.346 3.067 - 4TET O8 143 3.265 0.413 3.164 - 4TET C76 144 3.318 0.536 3.219 - 4TET C77 145 3.267 0.247 3.005 - 4TET C78 146 3.328 0.159 2.914 - 4TET C79 147 3.688 0.314 2.917 - 4TET C80 148 3.722 0.450 2.892 - 4TET C81 149 3.857 0.481 2.866 - 4TET C82 150 3.960 0.376 2.854 - 4TET C83 151 3.919 0.239 2.877 - 4TET C84 152 3.781 0.214 2.907 - 4TET C85 153 4.020 0.129 2.858 - 4TET N4 154 3.973 0.044 2.747 - 4TET C86 155 4.044 0.046 2.985 - 4TET C87 156 3.593 0.130 2.674 - 4TET C88 157 3.643 0.039 2.582 - 4TET H58 158 3.556 -0.252 2.727 - 4TET H59 159 3.467 -0.087 2.904 - 4TET H60 160 3.528 0.447 3.084 - 4TET H61 161 3.406 0.527 3.281 - 4TET H62 162 3.243 0.588 3.280 - 4TET H63 163 3.339 0.609 3.139 - 4TET H64 164 3.161 0.229 3.016 - 4TET H65 165 3.272 0.079 2.869 - 4TET H66 166 3.648 0.530 2.893 - 4TET H67 167 3.885 0.586 2.864 - 4TET H68 168 4.065 0.406 2.844 - 4TET H69 169 3.745 0.113 2.924 - 4TET H70 170 4.117 0.170 2.828 - 4TET H71 171 3.873 0.050 2.728 - 4TET H72 172 3.962 -0.018 3.020 - 4TET H73 173 4.073 0.112 3.067 - 4TET H74 174 4.123 -0.025 2.962 - 4TET H75 175 3.606 0.236 2.653 - 4TET H76 176 3.689 0.078 2.492 - 5CAP C89 177 3.233 1.050 2.065 - 5CAP O9 178 3.318 1.063 2.174 - 5CAP H77 179 3.138 1.008 2.098 - 5CAP H78 180 3.270 0.971 1.997 - 5CAP H79 181 3.219 1.146 2.014 - 6CAP C90 182 4.226 -0.131 2.457 - 6CAP C91 183 4.253 0.009 2.505 - 6CAP C92 184 4.212 0.116 2.401 - 6CAP C93 185 4.398 0.029 2.533 - 6CAP O10 186 4.175 0.028 2.628 - 6CAP C94 187 4.040 0.022 2.630 - 6CAP O11 188 3.970 -0.005 2.536 - 6CAP H80 189 4.226 -0.202 2.539 - 6CAP H81 190 4.294 -0.170 2.381 - 6CAP H82 191 4.131 -0.150 2.407 - 6CAP H83 192 4.215 0.215 2.449 - 6CAP H84 193 4.114 0.102 2.356 - 6CAP H85 194 4.280 0.114 2.316 - 6CAP H86 195 4.427 -0.034 2.618 - 6CAP H87 196 4.454 0.010 2.441 - 6CAP H88 197 4.422 0.129 2.570 - 4.34003 4.34003 4.34003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190000.0 - 197 - 1TET C1 1 3.478 1.099 2.114 - 1TET O1 2 3.363 1.069 2.127 - 1TET C2 3 3.549 1.147 2.234 - 1TET C3 4 3.471 1.163 2.350 - 1TET C4 5 3.535 1.211 2.466 - 1TET C5 6 3.666 1.246 2.477 - 1TET C6 7 3.723 1.314 2.595 - 1TET C7 8 3.836 1.264 2.664 - 1TET C8 9 3.889 1.341 2.775 - 1TET C9 10 3.825 1.447 2.825 - 1TET O2 11 3.877 1.503 2.938 - 1TET C10 12 3.817 1.625 2.981 - 1TET C11 13 3.712 1.498 2.756 - 1TET C12 14 3.662 1.431 2.643 - 1TET C13 15 3.902 1.137 2.631 - 1TET C14 16 4.041 1.136 2.627 - 1TET C15 17 4.108 1.019 2.590 - 1TET C16 18 4.034 0.909 2.559 - 1TET C17 19 3.895 0.903 2.567 - 1TET C18 20 3.828 1.019 2.609 - 1TET C19 21 3.822 0.772 2.538 - 1TET N1 22 3.701 0.782 2.461 - 1TET C20 23 3.786 0.720 2.673 - 1TET C21 24 3.747 1.214 2.368 - 1TET C22 25 3.690 1.165 2.246 - 1TET H1 26 3.365 1.144 2.361 - 1TET H2 27 3.468 1.211 2.552 - 1TET H3 28 3.969 1.299 2.836 - 1TET H4 29 3.709 1.619 2.987 - 1TET H5 30 3.848 1.705 2.912 - 1TET H6 31 3.863 1.651 3.076 - 1TET H7 32 3.660 1.592 2.776 - 1TET H8 33 3.571 1.470 2.598 - 1TET H9 34 4.102 1.224 2.645 - 1TET H10 35 4.216 1.004 2.584 - 1TET H11 36 4.090 0.823 2.523 - 1TET H12 37 3.720 1.020 2.625 - 1TET H13 38 3.895 0.705 2.490 - 1TET H14 39 3.617 0.733 2.489 - 1TET H15 40 3.721 0.788 2.728 - 1TET H16 41 3.874 0.704 2.735 - 1TET H17 42 3.735 0.626 2.656 - 1TET H18 43 3.854 1.228 2.377 - 1TET H19 44 3.748 1.154 2.154 - 2TET C23 45 3.711 0.793 2.321 - 2TET O3 46 3.818 0.818 2.263 - 2TET C24 47 3.587 0.765 2.252 - 2TET C25 48 3.464 0.806 2.303 - 2TET C26 49 3.341 0.776 2.235 - 2TET C27 50 3.344 0.717 2.108 - 2TET C28 51 3.221 0.703 2.028 - 2TET C29 52 3.099 0.652 2.080 - 2TET C30 53 2.983 0.639 1.993 - 2TET C31 54 2.990 0.677 1.860 - 2TET O4 55 2.870 0.662 1.794 - 2TET C32 56 2.875 0.700 1.657 - 2TET C33 57 3.108 0.734 1.809 - 2TET C34 58 3.225 0.739 1.894 - 2TET C35 59 3.083 0.600 2.218 - 2TET C36 60 2.974 0.642 2.294 - 2TET C37 61 2.954 0.602 2.424 - 2TET C38 62 3.037 0.503 2.476 - 2TET C39 63 3.148 0.459 2.406 - 2TET C40 64 3.172 0.505 2.272 - 2TET C41 65 3.249 0.366 2.479 - 2TET N2 66 3.376 0.345 2.404 - 2TET C42 67 3.189 0.222 2.490 - 2TET C43 68 3.467 0.668 2.055 - 2TET C44 69 3.584 0.690 2.129 - 2TET H20 70 3.457 0.871 2.389 - 2TET H21 71 3.246 0.804 2.278 - 2TET H22 72 2.885 0.611 2.031 - 2TET H23 73 2.882 0.809 1.652 - 2TET H24 74 2.780 0.673 1.611 - 2TET H25 75 2.955 0.652 1.600 - 2TET H26 76 3.115 0.780 1.710 - 2TET H27 77 3.311 0.785 1.847 - 2TET H28 78 2.904 0.714 2.250 - 2TET H29 79 2.874 0.635 2.490 - 2TET H30 80 3.013 0.467 2.576 - 2TET H31 81 3.259 0.470 2.219 - 2TET H32 82 3.264 0.402 2.581 - 2TET H33 83 3.381 0.273 2.332 - 2TET H34 84 3.184 0.170 2.393 - 2TET H35 85 3.089 0.219 2.532 - 2TET H36 86 3.253 0.159 2.553 - 2TET H37 87 3.483 0.618 1.960 - 2TET H38 88 3.667 0.636 2.085 - 3TET C45 89 3.489 0.421 2.421 - 3TET O5 90 3.488 0.503 2.515 - 3TET C46 91 3.607 0.403 2.340 - 3TET C47 92 3.733 0.437 2.398 - 3TET C48 93 3.847 0.427 2.321 - 3TET C49 94 3.844 0.376 2.191 - 3TET C50 95 3.971 0.365 2.123 - 3TET C51 96 4.015 0.245 2.060 - 3TET C52 97 4.136 0.247 1.986 - 3TET C53 98 4.215 0.357 1.982 - 3TET O6 99 4.339 0.348 1.931 - 3TET C54 100 4.376 0.463 1.845 - 3TET C55 101 4.178 0.469 2.048 - 3TET C56 102 4.056 0.475 2.115 - 3TET C57 103 3.951 0.115 2.056 - 3TET C58 104 3.916 0.062 1.932 - 3TET C59 105 3.829 -0.050 1.926 - 3TET C60 106 3.789 -0.111 2.045 - 3TET C61 107 3.832 -0.069 2.171 - 3TET C62 108 3.909 0.046 2.179 - 3TET C63 109 3.779 -0.146 2.293 - 3TET N3 110 3.774 -0.068 2.419 - 3TET C64 111 3.866 -0.277 2.309 - 3TET C65 112 3.719 0.333 2.137 - 3TET C66 113 3.600 0.356 2.207 - 3TET H39 114 3.735 0.468 2.502 - 3TET H40 115 3.941 0.459 2.367 - 3TET H41 116 4.174 0.152 1.949 - 3TET H42 117 4.455 0.443 1.773 - 3TET H43 118 4.413 0.544 1.908 - 3TET H44 119 4.295 0.508 1.788 - 3TET H45 120 4.244 0.554 2.065 - 3TET H46 121 4.037 0.563 2.176 - 3TET H47 122 3.931 0.114 1.838 - 3TET H48 123 3.793 -0.086 1.829 - 3TET H49 124 3.729 -0.201 2.034 - 3TET H50 125 3.936 0.095 2.273 - 3TET H51 126 3.681 -0.182 2.259 - 3TET H52 127 3.862 -0.038 2.461 - 3TET H53 128 3.863 -0.329 2.213 - 3TET H54 129 3.824 -0.338 2.389 - 3TET H55 130 3.971 -0.253 2.331 - 3TET H56 131 3.713 0.296 2.035 - 3TET H57 132 3.511 0.349 2.146 - 4TET C67 133 3.660 -0.009 2.460 - 4TET O7 134 3.555 -0.041 2.408 - 4TET C68 135 3.673 0.105 2.559 - 4TET C69 136 3.556 0.128 2.631 - 4TET C70 137 3.565 0.234 2.725 - 4TET C71 138 3.686 0.305 2.758 - 4TET C72 139 3.689 0.413 2.861 - 4TET C73 140 3.782 0.417 2.967 - 4TET C74 141 3.760 0.517 3.065 - 4TET C75 142 3.650 0.602 3.067 - 4TET O8 143 3.633 0.687 3.177 - 4TET C76 144 3.570 0.811 3.144 - 4TET C77 145 3.568 0.602 2.953 - 4TET C78 146 3.574 0.497 2.863 - 4TET C79 147 3.897 0.333 2.978 - 4TET C80 148 4.029 0.377 3.022 - 4TET C81 149 4.136 0.289 3.047 - 4TET C82 150 4.115 0.144 3.030 - 4TET C83 151 3.984 0.101 2.990 - 4TET C84 152 3.877 0.192 2.972 - 4TET C85 153 3.959 -0.044 2.948 - 4TET N4 154 3.936 -0.061 2.807 - 4TET C86 155 3.831 -0.104 3.013 - 4TET C87 156 3.803 0.267 2.690 - 4TET C88 157 3.792 0.168 2.592 - 4TET H58 158 3.464 0.077 2.609 - 4TET H59 159 3.475 0.270 2.774 - 4TET H60 160 3.813 0.513 3.159 - 4TET H61 161 3.620 0.858 3.059 - 4TET H62 162 3.582 0.878 3.231 - 4TET H63 163 3.463 0.797 3.129 - 4TET H64 164 3.480 0.665 2.956 - 4TET H65 165 3.495 0.496 2.789 - 4TET H66 166 4.045 0.483 3.038 - 4TET H67 167 4.234 0.327 3.078 - 4TET H68 168 4.195 0.072 3.038 - 4TET H69 169 3.781 0.147 2.946 - 4TET H70 170 4.041 -0.109 2.980 - 4TET H71 171 3.850 -0.014 2.775 - 4TET H72 172 3.735 -0.055 2.994 - 4TET H73 173 3.855 -0.106 3.120 - 4TET H74 174 3.811 -0.209 2.986 - 4TET H75 175 3.901 0.307 2.713 - 4TET H76 176 3.885 0.147 2.540 - 5CAP C89 177 3.496 1.010 1.893 - 5CAP O9 178 3.550 1.095 1.997 - 5CAP H77 179 3.529 1.049 1.796 - 5CAP H78 180 3.387 0.999 1.892 - 5CAP H79 181 3.544 0.912 1.903 - 6CAP C90 182 4.224 -0.296 2.601 - 6CAP C91 183 4.257 -0.156 2.666 - 6CAP C92 184 4.296 -0.049 2.554 - 6CAP C93 185 4.380 -0.162 2.755 - 6CAP O10 186 4.158 -0.100 2.759 - 6CAP C94 187 4.041 -0.070 2.714 - 6CAP O11 188 4.002 -0.076 2.599 - 6CAP H80 189 4.306 -0.321 2.533 - 6CAP H81 190 4.137 -0.286 2.535 - 6CAP H82 191 4.221 -0.378 2.674 - 6CAP H83 192 4.211 -0.035 2.486 - 6CAP H84 193 4.379 -0.087 2.495 - 6CAP H85 194 4.334 0.047 2.592 - 6CAP H86 195 4.426 -0.068 2.786 - 6CAP H87 196 4.371 -0.213 2.851 - 6CAP H88 197 4.459 -0.215 2.698 - 4.35496 4.35496 4.35496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196000.0 - 197 - 1TET C1 1 3.582 1.052 2.038 - 1TET O1 2 3.472 1.047 1.986 - 1TET C2 3 3.600 1.093 2.179 - 1TET C3 4 3.494 1.120 2.268 - 1TET C4 5 3.509 1.168 2.398 - 1TET C5 6 3.640 1.193 2.452 - 1TET C6 7 3.656 1.258 2.580 - 1TET C7 8 3.770 1.231 2.657 - 1TET C8 9 3.798 1.321 2.765 - 1TET C9 10 3.717 1.435 2.798 - 1TET O2 11 3.742 1.527 2.893 - 1TET C10 12 3.849 1.497 2.993 - 1TET C11 13 3.600 1.448 2.718 - 1TET C12 14 3.569 1.364 2.611 - 1TET C13 15 3.855 1.114 2.636 - 1TET C14 16 3.993 1.129 2.620 - 1TET C15 17 4.073 1.018 2.592 - 1TET C16 18 4.019 0.888 2.587 - 1TET C17 19 3.882 0.873 2.599 - 1TET C18 20 3.802 0.981 2.620 - 1TET C19 21 3.824 0.736 2.578 - 1TET N1 22 3.706 0.744 2.490 - 1TET C20 23 3.775 0.680 2.710 - 1TET C21 24 3.747 1.175 2.356 - 1TET C22 25 3.732 1.117 2.224 - 1TET H1 26 3.390 1.103 2.246 - 1TET H2 27 3.419 1.190 2.453 - 1TET H3 28 3.887 1.295 2.820 - 1TET H4 29 3.847 1.393 3.027 - 1TET H5 30 3.843 1.564 3.079 - 1TET H6 31 3.947 1.512 2.946 - 1TET H7 32 3.535 1.534 2.735 - 1TET H8 33 3.482 1.387 2.552 - 1TET H9 34 4.025 1.232 2.621 - 1TET H10 35 4.178 1.034 2.573 - 1TET H11 36 4.077 0.800 2.560 - 1TET H12 37 3.695 0.962 2.623 - 1TET H13 38 3.901 0.665 2.546 - 1TET H14 39 3.611 0.738 2.524 - 1TET H15 40 3.705 0.747 2.760 - 1TET H16 41 3.860 0.656 2.775 - 1TET H17 42 3.724 0.585 2.695 - 1TET H18 43 3.848 1.200 2.385 - 1TET H19 44 3.816 1.094 2.161 - 2TET C23 45 3.725 0.750 2.351 - 2TET O3 46 3.833 0.739 2.303 - 2TET C24 47 3.605 0.743 2.268 - 2TET C25 48 3.478 0.783 2.318 - 2TET C26 49 3.365 0.781 2.228 - 2TET C27 50 3.375 0.729 2.095 - 2TET C28 51 3.258 0.726 2.001 - 2TET C29 52 3.132 0.686 2.041 - 2TET C30 53 3.031 0.664 1.945 - 2TET C31 54 3.047 0.698 1.813 - 2TET O4 55 2.953 0.663 1.718 - 2TET C32 56 2.941 0.723 1.587 - 2TET C33 57 3.167 0.758 1.771 - 2TET C34 58 3.271 0.765 1.864 - 2TET C35 59 3.090 0.638 2.173 - 2TET C36 60 2.982 0.698 2.237 - 2TET C37 61 2.932 0.644 2.357 - 2TET C38 62 2.999 0.535 2.422 - 2TET C39 63 3.116 0.485 2.368 - 2TET C40 64 3.156 0.533 2.244 - 2TET C41 65 3.197 0.381 2.436 - 2TET N2 66 3.320 0.349 2.376 - 2TET C42 67 3.124 0.252 2.433 - 2TET C43 68 3.504 0.693 2.053 - 2TET C44 69 3.615 0.701 2.139 - 2TET H20 70 3.462 0.824 2.417 - 2TET H21 71 3.267 0.822 2.255 - 2TET H22 72 2.930 0.630 1.966 - 2TET H23 73 2.932 0.832 1.587 - 2TET H24 74 2.864 0.674 1.527 - 2TET H25 75 3.030 0.706 1.527 - 2TET H26 76 3.177 0.783 1.665 - 2TET H27 77 3.368 0.807 1.837 - 2TET H28 78 2.926 0.779 2.191 - 2TET H29 79 2.842 0.689 2.399 - 2TET H30 80 2.973 0.498 2.521 - 2TET H31 81 3.250 0.505 2.197 - 2TET H32 82 3.217 0.412 2.539 - 2TET H33 83 3.331 0.285 2.298 - 2TET H34 84 3.173 0.168 2.483 - 2TET H35 85 3.095 0.222 2.332 - 2TET H36 86 3.029 0.263 2.487 - 2TET H37 87 3.521 0.654 1.953 - 2TET H38 88 3.716 0.676 2.108 - 3TET C45 89 3.442 0.408 2.415 - 3TET O5 90 3.452 0.485 2.510 - 3TET C46 91 3.563 0.388 2.337 - 3TET C47 92 3.685 0.423 2.385 - 3TET C48 93 3.807 0.404 2.310 - 3TET C49 94 3.801 0.367 2.176 - 3TET C50 95 3.930 0.364 2.093 - 3TET C51 96 3.971 0.256 2.011 - 3TET C52 97 4.077 0.275 1.920 - 3TET C53 98 4.151 0.390 1.916 - 3TET O6 99 4.248 0.398 1.821 - 3TET C54 100 4.339 0.510 1.822 - 3TET C55 101 4.118 0.491 2.007 - 3TET C56 102 4.010 0.477 2.093 - 3TET C57 103 3.899 0.124 2.017 - 3TET C58 104 3.855 0.062 1.902 - 3TET C59 105 3.780 -0.054 1.921 - 3TET C60 106 3.774 -0.116 2.045 - 3TET C61 107 3.817 -0.056 2.161 - 3TET C62 108 3.888 0.060 2.144 - 3TET C63 109 3.799 -0.122 2.296 - 3TET N3 110 3.801 -0.025 2.411 - 3TET C64 111 3.931 -0.200 2.315 - 3TET C65 112 3.673 0.343 2.124 - 3TET C66 113 3.554 0.356 2.202 - 3TET H39 114 3.693 0.444 2.492 - 3TET H40 115 3.904 0.419 2.358 - 3TET H41 116 4.107 0.195 1.852 - 3TET H42 117 4.282 0.603 1.812 - 3TET H43 118 4.400 0.501 1.732 - 3TET H44 119 4.401 0.520 1.912 - 3TET H45 120 4.178 0.581 2.015 - 3TET H46 121 3.990 0.563 2.156 - 3TET H47 122 3.861 0.116 1.808 - 3TET H48 123 3.738 -0.104 1.834 - 3TET H49 124 3.719 -0.209 2.051 - 3TET H50 125 3.929 0.118 2.226 - 3TET H51 126 3.719 -0.195 2.305 - 3TET H52 127 3.871 -0.030 2.485 - 3TET H53 128 3.926 -0.297 2.266 - 3TET H54 129 3.952 -0.217 2.421 - 3TET H55 130 4.016 -0.147 2.270 - 3TET H56 131 3.649 0.319 2.021 - 3TET H57 132 3.457 0.331 2.160 - 4TET C67 133 3.688 0.050 2.450 - 4TET O7 134 3.585 0.040 2.386 - 4TET C68 135 3.683 0.138 2.565 - 4TET C69 136 3.558 0.168 2.627 - 4TET C70 137 3.554 0.257 2.738 - 4TET C71 138 3.670 0.320 2.781 - 4TET C72 139 3.664 0.410 2.898 - 4TET C73 140 3.760 0.408 3.005 - 4TET C74 141 3.735 0.494 3.119 - 4TET C75 142 3.612 0.571 3.128 - 4TET O8 143 3.576 0.652 3.237 - 4TET C76 144 3.635 0.620 3.361 - 4TET C77 145 3.523 0.569 3.021 - 4TET C78 146 3.552 0.484 2.908 - 4TET C79 147 3.877 0.324 3.007 - 4TET C80 148 4.008 0.377 3.038 - 4TET C81 149 4.118 0.298 3.036 - 4TET C82 150 4.102 0.158 3.014 - 4TET C83 151 3.975 0.102 3.003 - 4TET C84 152 3.864 0.185 2.998 - 4TET C85 153 3.966 -0.053 2.982 - 4TET N4 154 3.946 -0.075 2.841 - 4TET C86 155 3.844 -0.113 3.062 - 4TET C87 156 3.792 0.302 2.711 - 4TET C88 157 3.800 0.205 2.611 - 4TET H58 158 3.465 0.124 2.591 - 4TET H59 159 3.457 0.268 2.785 - 4TET H60 160 3.813 0.493 3.195 - 4TET H61 161 3.655 0.512 3.363 - 4TET H62 162 3.570 0.649 3.444 - 4TET H63 163 3.729 0.674 3.365 - 4TET H64 164 3.430 0.627 3.021 - 4TET H65 165 3.482 0.495 2.826 - 4TET H66 166 4.017 0.485 3.043 - 4TET H67 167 4.217 0.344 3.048 - 4TET H68 168 4.184 0.087 3.008 - 4TET H69 169 3.765 0.145 2.976 - 4TET H70 170 4.052 -0.109 3.019 - 4TET H71 171 3.861 -0.059 2.787 - 4TET H72 172 3.823 -0.217 3.039 - 4TET H73 173 3.752 -0.057 3.039 - 4TET H74 174 3.852 -0.112 3.170 - 4TET H75 175 3.870 0.372 2.738 - 4TET H76 176 3.898 0.179 2.572 - 5CAP C89 177 3.675 0.992 1.832 - 5CAP O9 178 3.693 1.020 1.968 - 5CAP H77 179 3.596 0.916 1.823 - 5CAP H78 180 3.765 0.947 1.790 - 5CAP H79 181 3.645 1.087 1.787 - 6CAP C90 182 4.319 -0.169 2.600 - 6CAP C91 183 4.309 -0.088 2.729 - 6CAP C92 184 4.326 0.062 2.690 - 6CAP C93 185 4.413 -0.119 2.839 - 6CAP O10 186 4.181 -0.100 2.803 - 6CAP C94 187 4.054 -0.092 2.753 - 6CAP O11 188 4.016 -0.074 2.639 - 6CAP H80 189 4.424 -0.182 2.572 - 6CAP H81 190 4.277 -0.115 2.516 - 6CAP H82 191 4.285 -0.272 2.614 - 6CAP H83 192 4.339 0.117 2.784 - 6CAP H84 193 4.240 0.102 2.636 - 6CAP H85 194 4.419 0.071 2.635 - 6CAP H86 195 4.385 -0.080 2.937 - 6CAP H87 196 4.414 -0.228 2.854 - 6CAP H88 197 4.509 -0.076 2.810 - 4.35098 4.35098 4.35098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204000.0 - 197 - 1TET C1 1 3.847 1.671 2.498 - 1TET O1 2 3.892 1.636 2.392 - 1TET C2 3 3.759 1.578 2.571 - 1TET C3 4 3.750 1.447 2.525 - 1TET C4 5 3.684 1.343 2.594 - 1TET C5 6 3.615 1.376 2.718 - 1TET C6 7 3.542 1.273 2.792 - 1TET C7 8 3.598 1.137 2.810 - 1TET C8 9 3.522 1.043 2.870 - 1TET C9 10 3.393 1.066 2.915 - 1TET O2 11 3.333 0.960 2.969 - 1TET C10 12 3.201 0.988 3.030 - 1TET C11 13 3.343 1.198 2.907 - 1TET C12 14 3.420 1.305 2.847 - 1TET C13 15 3.732 1.089 2.755 - 1TET C14 16 3.851 1.149 2.796 - 1TET C15 17 3.975 1.105 2.750 - 1TET C16 18 3.988 0.992 2.671 - 1TET C17 19 3.866 0.932 2.622 - 1TET C18 20 3.743 0.976 2.668 - 1TET C19 21 3.876 0.803 2.535 - 1TET N1 22 3.774 0.789 2.429 - 1TET C20 23 3.858 0.681 2.627 - 1TET C21 24 3.625 1.506 2.759 - 1TET C22 25 3.696 1.608 2.695 - 1TET H1 26 3.797 1.417 2.432 - 1TET H2 27 3.681 1.242 2.555 - 1TET H3 28 3.556 0.940 2.876 - 1TET H4 29 3.123 1.008 2.955 - 1TET H5 30 3.215 1.073 3.098 - 1TET H6 31 3.174 0.903 3.093 - 1TET H7 32 3.243 1.227 2.938 - 1TET H8 33 3.374 1.402 2.834 - 1TET H9 34 3.857 1.234 2.864 - 1TET H10 35 4.066 1.153 2.786 - 1TET H11 36 4.080 0.948 2.635 - 1TET H12 37 3.660 0.917 2.629 - 1TET H13 38 3.978 0.799 2.494 - 1TET H14 39 3.675 0.802 2.446 - 1TET H15 40 3.758 0.693 2.673 - 1TET H16 41 3.932 0.677 2.707 - 1TET H17 42 3.857 0.586 2.573 - 1TET H18 43 3.570 1.531 2.849 - 1TET H19 44 3.705 1.710 2.732 - 2TET C23 45 3.808 0.769 2.297 - 2TET O3 46 3.922 0.739 2.264 - 2TET C24 47 3.696 0.756 2.205 - 2TET C25 48 3.710 0.689 2.083 - 2TET C26 49 3.602 0.669 1.999 - 2TET C27 50 3.475 0.726 2.031 - 2TET C28 51 3.372 0.719 1.926 - 2TET C29 52 3.234 0.696 1.954 - 2TET C30 53 3.140 0.702 1.852 - 2TET C31 54 3.183 0.715 1.716 - 2TET O4 55 3.091 0.719 1.612 - 2TET C32 56 2.960 0.770 1.643 - 2TET C33 57 3.320 0.726 1.687 - 2TET C34 58 3.411 0.730 1.791 - 2TET C35 59 3.182 0.670 2.093 - 2TET C36 60 3.078 0.748 2.150 - 2TET C37 61 3.029 0.724 2.284 - 2TET C38 62 3.092 0.627 2.364 - 2TET C39 63 3.200 0.553 2.304 - 2TET C40 64 3.237 0.576 2.171 - 2TET C41 65 3.265 0.449 2.393 - 2TET N2 66 3.388 0.403 2.328 - 2TET C42 67 3.184 0.327 2.413 - 2TET C43 68 3.460 0.797 2.148 - 2TET C44 69 3.567 0.811 2.234 - 2TET H20 70 3.804 0.640 2.061 - 2TET H21 71 3.598 0.600 1.917 - 2TET H22 72 3.038 0.695 1.887 - 2TET H23 73 2.914 0.792 1.545 - 2TET H24 74 2.981 0.858 1.705 - 2TET H25 75 2.899 0.696 1.695 - 2TET H26 76 3.353 0.727 1.583 - 2TET H27 77 3.515 0.745 1.765 - 2TET H28 78 3.042 0.838 2.103 - 2TET H29 79 2.946 0.785 2.320 - 2TET H30 80 3.057 0.610 2.465 - 2TET H31 81 3.315 0.515 2.127 - 2TET H32 82 3.294 0.488 2.492 - 2TET H33 83 3.394 0.307 2.293 - 2TET H34 84 3.092 0.363 2.460 - 2TET H35 85 3.231 0.249 2.475 - 2TET H36 86 3.157 0.278 2.319 - 2TET H37 87 3.364 0.839 2.178 - 2TET H38 88 3.558 0.873 2.323 - 3TET C45 89 3.514 0.450 2.342 - 3TET O5 90 3.535 0.550 2.413 - 3TET C46 91 3.626 0.380 2.267 - 3TET C47 92 3.599 0.286 2.169 - 3TET C48 93 3.703 0.236 2.095 - 3TET C49 94 3.843 0.273 2.105 - 3TET C50 95 3.952 0.220 2.022 - 3TET C51 96 3.957 0.093 1.961 - 3TET C52 97 4.066 0.057 1.880 - 3TET C53 98 4.169 0.145 1.849 - 3TET O6 99 4.270 0.103 1.765 - 3TET C54 100 4.361 0.200 1.710 - 3TET C55 101 4.171 0.270 1.916 - 3TET C56 102 4.063 0.304 1.998 - 3TET C57 103 3.861 -0.020 1.993 - 3TET C58 104 3.800 -0.090 1.889 - 3TET C59 105 3.710 -0.197 1.924 - 3TET C60 106 3.685 -0.227 2.058 - 3TET C61 107 3.743 -0.150 2.159 - 3TET C62 108 3.831 -0.045 2.134 - 3TET C63 109 3.709 -0.184 2.306 - 3TET N3 110 3.715 -0.075 2.402 - 3TET C64 111 3.801 -0.295 2.348 - 3TET C65 112 3.871 0.368 2.209 - 3TET C66 113 3.761 0.417 2.285 - 3TET H39 114 3.500 0.242 2.157 - 3TET H40 115 3.681 0.163 2.017 - 3TET H41 116 4.078 -0.038 1.828 - 3TET H42 117 4.440 0.146 1.656 - 3TET H43 118 4.413 0.260 1.786 - 3TET H44 119 4.313 0.268 1.640 - 3TET H45 120 4.253 0.338 1.897 - 3TET H46 121 4.065 0.403 2.042 - 3TET H47 122 3.824 -0.061 1.787 - 3TET H48 123 3.670 -0.259 1.844 - 3TET H49 124 3.613 -0.304 2.079 - 3TET H50 125 3.885 0.008 2.210 - 3TET H51 126 3.610 -0.228 2.300 - 3TET H52 127 3.803 -0.058 2.449 - 3TET H53 128 3.772 -0.338 2.445 - 3TET H54 129 3.899 -0.248 2.355 - 3TET H55 130 3.808 -0.379 2.278 - 3TET H56 131 3.970 0.395 2.241 - 3TET H57 132 3.791 0.495 2.355 - 4TET C67 133 3.621 0.020 2.423 - 4TET O7 134 3.513 0.017 2.362 - 4TET C68 135 3.637 0.132 2.516 - 4TET C69 136 3.529 0.187 2.578 - 4TET C70 137 3.546 0.278 2.680 - 4TET C71 138 3.673 0.340 2.703 - 4TET C72 139 3.692 0.441 2.807 - 4TET C73 140 3.803 0.446 2.893 - 4TET C74 141 3.800 0.540 3.006 - 4TET C75 142 3.697 0.631 3.023 - 4TET O8 143 3.715 0.725 3.122 - 4TET C76 144 3.593 0.764 3.193 - 4TET C77 145 3.601 0.642 2.924 - 4TET C78 146 3.590 0.543 2.823 - 4TET C79 147 3.924 0.356 2.893 - 4TET C80 148 4.049 0.405 2.856 - 4TET C81 149 4.160 0.310 2.850 - 4TET C82 150 4.138 0.176 2.870 - 4TET C83 151 4.014 0.128 2.907 - 4TET C84 152 3.909 0.221 2.919 - 4TET C85 153 4.001 -0.028 2.932 - 4TET N4 154 3.938 -0.079 2.812 - 4TET C86 155 3.914 -0.065 3.057 - 4TET C87 156 3.776 0.301 2.622 - 4TET C88 157 3.765 0.191 2.533 - 4TET H58 158 3.426 0.156 2.562 - 4TET H59 159 3.456 0.317 2.728 - 4TET H60 160 3.884 0.538 3.075 - 4TET H61 161 3.540 0.851 3.154 - 4TET H62 162 3.618 0.803 3.293 - 4TET H63 163 3.521 0.685 3.216 - 4TET H64 164 3.529 0.723 2.933 - 4TET H65 165 3.513 0.567 2.748 - 4TET H66 166 4.067 0.510 2.833 - 4TET H67 167 4.261 0.347 2.831 - 4TET H68 168 4.225 0.112 2.876 - 4TET H69 169 3.809 0.193 2.954 - 4TET H70 170 4.096 -0.078 2.950 - 4TET H71 171 3.857 -0.027 2.779 - 4TET H72 172 3.970 -0.137 3.118 - 4TET H73 173 3.823 -0.113 3.020 - 4TET H74 174 3.887 0.021 3.120 - 4TET H75 175 3.873 0.346 2.641 - 4TET H76 176 3.856 0.166 2.480 - 5CAP C89 177 3.980 1.871 2.504 - 5CAP O9 178 3.871 1.792 2.555 - 5CAP H77 179 3.955 1.978 2.493 - 5CAP H78 180 4.006 1.844 2.401 - 5CAP H79 181 4.076 1.849 2.551 - 6CAP C90 182 4.344 -0.284 2.685 - 6CAP C91 183 4.208 -0.249 2.626 - 6CAP C92 184 4.135 -0.388 2.608 - 6CAP C93 185 4.229 -0.183 2.482 - 6CAP O10 186 4.139 -0.166 2.722 - 6CAP C94 187 4.009 -0.130 2.707 - 6CAP O11 188 3.950 -0.102 2.604 - 6CAP H80 189 4.393 -0.356 2.620 - 6CAP H81 190 4.330 -0.326 2.785 - 6CAP H82 191 4.405 -0.196 2.708 - 6CAP H83 192 4.109 -0.423 2.709 - 6CAP H84 193 4.196 -0.463 2.557 - 6CAP H85 194 4.039 -0.383 2.556 - 6CAP H86 195 4.271 -0.085 2.503 - 6CAP H87 196 4.294 -0.240 2.416 - 6CAP H88 197 4.136 -0.174 2.424 - 4.35700 4.35700 4.35700 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246000.0 - 197 - 1TET C1 1 4.080 1.573 2.287 - 1TET O1 2 4.074 1.523 2.177 - 1TET C2 3 4.008 1.507 2.395 - 1TET C3 4 3.911 1.407 2.355 - 1TET C4 5 3.824 1.351 2.448 - 1TET C5 6 3.820 1.400 2.575 - 1TET C6 7 3.713 1.357 2.666 - 1TET C7 8 3.692 1.222 2.695 - 1TET C8 9 3.577 1.182 2.768 - 1TET C9 10 3.481 1.276 2.807 - 1TET O2 11 3.373 1.243 2.881 - 1TET C10 12 3.345 1.109 2.907 - 1TET C11 13 3.502 1.408 2.774 - 1TET C12 14 3.618 1.446 2.707 - 1TET C13 15 3.784 1.111 2.662 - 1TET C14 16 3.922 1.124 2.679 - 1TET C15 17 4.008 1.018 2.671 - 1TET C16 18 3.964 0.893 2.640 - 1TET C17 19 3.829 0.874 2.603 - 1TET C18 20 3.735 0.981 2.615 - 1TET C19 21 3.785 0.735 2.568 - 1TET N1 22 3.684 0.743 2.461 - 1TET C20 23 3.734 0.668 2.691 - 1TET C21 24 3.917 1.492 2.614 - 1TET C22 25 4.012 1.552 2.527 - 1TET H1 26 3.906 1.371 2.253 - 1TET H2 27 3.758 1.271 2.415 - 1TET H3 28 3.559 1.080 2.798 - 1TET H4 29 3.247 1.099 2.954 - 1TET H5 30 3.418 1.075 2.981 - 1TET H6 31 3.342 1.050 2.814 - 1TET H7 32 3.428 1.485 2.792 - 1TET H8 33 3.630 1.553 2.693 - 1TET H9 34 3.964 1.215 2.718 - 1TET H10 35 4.115 1.035 2.685 - 1TET H11 36 4.039 0.814 2.631 - 1TET H12 37 3.629 0.960 2.597 - 1TET H13 38 3.872 0.675 2.539 - 1TET H14 39 3.593 0.703 2.482 - 1TET H15 40 3.625 0.657 2.683 - 1TET H16 41 3.759 0.725 2.781 - 1TET H17 42 3.779 0.568 2.688 - 1TET H18 43 3.914 1.525 2.717 - 1TET H19 44 4.086 1.623 2.563 - 2TET C23 45 3.706 0.746 2.327 - 2TET O3 46 3.819 0.750 2.279 - 2TET C24 47 3.591 0.741 2.239 - 2TET C25 48 3.462 0.778 2.283 - 2TET C26 49 3.345 0.759 2.202 - 2TET C27 50 3.362 0.717 2.068 - 2TET C28 51 3.246 0.720 1.969 - 2TET C29 52 3.118 0.670 1.995 - 2TET C30 53 3.024 0.672 1.892 - 2TET C31 54 3.049 0.717 1.768 - 2TET O4 55 2.951 0.723 1.672 - 2TET C32 56 2.906 0.591 1.628 - 2TET C33 57 3.173 0.781 1.747 - 2TET C34 58 3.273 0.773 1.847 - 2TET C35 59 3.088 0.605 2.118 - 2TET C36 60 2.985 0.660 2.199 - 2TET C37 61 2.956 0.596 2.317 - 2TET C38 62 3.032 0.491 2.364 - 2TET C39 63 3.140 0.439 2.290 - 2TET C40 64 3.160 0.491 2.163 - 2TET C41 65 3.217 0.323 2.349 - 2TET N2 66 3.353 0.317 2.287 - 2TET C42 67 3.159 0.183 2.324 - 2TET C43 68 3.493 0.688 2.024 - 2TET C44 69 3.602 0.694 2.107 - 2TET H20 70 3.467 0.826 2.380 - 2TET H21 71 3.246 0.790 2.234 - 2TET H22 72 2.921 0.647 1.917 - 2TET H23 73 2.799 0.592 1.602 - 2TET H24 74 2.922 0.508 1.698 - 2TET H25 75 2.967 0.561 1.542 - 2TET H26 76 3.188 0.824 1.649 - 2TET H27 77 3.375 0.806 1.829 - 2TET H28 78 2.928 0.748 2.173 - 2TET H29 79 2.880 0.635 2.383 - 2TET H30 80 3.002 0.447 2.460 - 2TET H31 81 3.244 0.456 2.105 - 2TET H32 82 3.241 0.332 2.455 - 2TET H33 83 3.372 0.249 2.213 - 2TET H34 84 3.234 0.107 2.353 - 2TET H35 85 3.126 0.157 2.223 - 2TET H36 86 3.074 0.152 2.385 - 2TET H37 87 3.521 0.659 1.922 - 2TET H38 88 3.699 0.659 2.071 - 3TET C45 89 3.457 0.394 2.334 - 3TET O5 90 3.444 0.471 2.427 - 3TET C46 91 3.586 0.378 2.274 - 3TET C47 92 3.698 0.413 2.353 - 3TET C48 93 3.826 0.419 2.286 - 3TET C49 94 3.849 0.377 2.152 - 3TET C50 95 3.978 0.379 2.091 - 3TET C51 96 4.035 0.270 2.030 - 3TET C52 97 4.160 0.281 1.978 - 3TET C53 98 4.226 0.401 1.979 - 3TET O6 99 4.347 0.409 1.916 - 3TET C54 100 4.366 0.529 1.832 - 3TET C55 101 4.169 0.511 2.042 - 3TET C56 102 4.046 0.497 2.103 - 3TET C57 103 3.964 0.140 2.020 - 3TET C58 104 3.952 0.079 1.898 - 3TET C59 105 3.891 -0.046 1.883 - 3TET C60 106 3.853 -0.114 2.004 - 3TET C61 107 3.865 -0.058 2.129 - 3TET C62 108 3.918 0.073 2.131 - 3TET C63 109 3.833 -0.137 2.253 - 3TET N3 110 3.798 -0.042 2.364 - 3TET C64 111 3.955 -0.205 2.299 - 3TET C65 112 3.737 0.327 2.081 - 3TET C66 113 3.607 0.330 2.143 - 3TET H39 114 3.693 0.446 2.456 - 3TET H40 115 3.907 0.450 2.352 - 3TET H41 116 4.209 0.194 1.935 - 3TET H42 117 4.462 0.524 1.779 - 3TET H43 118 4.375 0.621 1.891 - 3TET H44 119 4.295 0.543 1.749 - 3TET H45 120 4.220 0.606 2.041 - 3TET H46 121 3.998 0.584 2.146 - 3TET H47 122 3.984 0.123 1.805 - 3TET H48 123 3.872 -0.102 1.793 - 3TET H49 124 3.804 -0.209 1.993 - 3TET H50 125 3.917 0.119 2.229 - 3TET H51 126 3.747 -0.204 2.240 - 3TET H52 127 3.858 -0.049 2.446 - 3TET H53 128 3.938 -0.252 2.396 - 3TET H54 129 4.039 -0.137 2.321 - 3TET H55 130 3.990 -0.281 2.228 - 3TET H56 131 3.756 0.285 1.983 - 3TET H57 132 3.521 0.301 2.085 - 4TET C67 133 3.680 0.024 2.375 - 4TET O7 134 3.592 0.016 2.288 - 4TET C68 135 3.664 0.111 2.491 - 4TET C69 136 3.531 0.148 2.541 - 4TET C70 137 3.516 0.224 2.659 - 4TET C71 138 3.627 0.271 2.731 - 4TET C72 139 3.605 0.354 2.852 - 4TET C73 140 3.675 0.346 2.980 - 4TET C74 141 3.638 0.435 3.082 - 4TET C75 142 3.535 0.530 3.071 - 4TET O8 143 3.492 0.615 3.177 - 4TET C76 144 3.579 0.629 3.291 - 4TET C77 145 3.466 0.536 2.950 - 4TET C78 146 3.507 0.453 2.843 - 4TET C79 147 3.776 0.246 3.008 - 4TET C80 148 3.902 0.288 3.048 - 4TET C81 149 4.016 0.209 3.058 - 4TET C82 150 4.000 0.076 3.031 - 4TET C83 151 3.872 0.026 2.997 - 4TET C84 152 3.755 0.108 2.988 - 4TET C85 153 3.857 -0.121 2.965 - 4TET N4 154 3.847 -0.147 2.823 - 4TET C86 155 3.734 -0.186 3.033 - 4TET C87 156 3.754 0.228 2.683 - 4TET C88 157 3.770 0.146 2.574 - 4TET H58 158 3.440 0.112 2.493 - 4TET H59 159 3.415 0.254 2.681 - 4TET H60 160 3.689 0.422 3.178 - 4TET H61 161 3.591 0.535 3.344 - 4TET H62 162 3.536 0.703 3.359 - 4TET H63 163 3.676 0.666 3.258 - 4TET H64 164 3.392 0.612 2.927 - 4TET H65 165 3.471 0.474 2.743 - 4TET H66 166 3.920 0.393 3.071 - 4TET H67 167 4.114 0.248 3.084 - 4TET H68 168 4.084 0.006 3.027 - 4TET H69 169 3.656 0.073 2.958 - 4TET H70 170 3.940 -0.178 3.008 - 4TET H71 171 3.783 -0.084 2.775 - 4TET H72 172 3.738 -0.155 3.137 - 4TET H73 173 3.736 -0.294 3.024 - 4TET H74 174 3.644 -0.149 2.985 - 4TET H75 175 3.844 0.269 2.727 - 4TET H76 176 3.868 0.108 2.546 - 5CAP C89 177 4.237 1.731 2.223 - 5CAP O9 178 4.143 1.691 2.319 - 5CAP H77 179 4.191 1.726 2.124 - 5CAP H78 180 4.323 1.662 2.218 - 5CAP H79 181 4.274 1.830 2.248 - 6CAP C90 182 4.200 -0.304 2.602 - 6CAP C91 183 4.201 -0.192 2.715 - 6CAP C92 184 4.214 -0.052 2.654 - 6CAP C93 185 4.315 -0.225 2.806 - 6CAP O10 186 4.085 -0.191 2.799 - 6CAP C94 187 3.960 -0.166 2.744 - 6CAP O11 188 3.933 -0.145 2.626 - 6CAP H80 189 4.292 -0.308 2.542 - 6CAP H81 190 4.110 -0.288 2.542 - 6CAP H82 191 4.198 -0.404 2.645 - 6CAP H83 192 4.310 -0.052 2.600 - 6CAP H84 193 4.212 0.026 2.732 - 6CAP H85 194 4.142 -0.033 2.575 - 6CAP H86 195 4.311 -0.328 2.844 - 6CAP H87 196 4.413 -0.216 2.760 - 6CAP H88 197 4.326 -0.169 2.899 - 4.35411 4.35411 4.35411 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252000.0 - 197 - 1TET C1 1 4.156 1.534 2.352 - 1TET O1 2 4.150 1.490 2.239 - 1TET C2 3 4.072 1.468 2.451 - 1TET C3 4 3.980 1.366 2.427 - 1TET C4 5 3.906 1.312 2.526 - 1TET C5 6 3.910 1.358 2.658 - 1TET C6 7 3.826 1.281 2.756 - 1TET C7 8 3.813 1.143 2.761 - 1TET C8 9 3.729 1.088 2.860 - 1TET C9 10 3.671 1.163 2.958 - 1TET O2 11 3.596 1.097 3.055 - 1TET C10 12 3.469 1.158 3.087 - 1TET C11 13 3.682 1.298 2.954 - 1TET C12 14 3.759 1.357 2.856 - 1TET C13 15 3.894 1.048 2.688 - 1TET C14 16 4.037 1.071 2.667 - 1TET C15 17 4.109 0.976 2.595 - 1TET C16 18 4.049 0.857 2.552 - 1TET C17 19 3.914 0.828 2.573 - 1TET C18 20 3.834 0.927 2.639 - 1TET C19 21 3.856 0.692 2.525 - 1TET N1 22 3.733 0.704 2.444 - 1TET C20 23 3.828 0.606 2.645 - 1TET C21 24 3.998 1.462 2.688 - 1TET C22 25 4.083 1.513 2.585 - 1TET H1 26 3.971 1.319 2.331 - 1TET H2 27 3.844 1.228 2.497 - 1TET H3 28 3.712 0.982 2.873 - 1TET H4 29 3.404 1.077 3.120 - 1TET H5 30 3.425 1.208 3.000 - 1TET H6 31 3.472 1.239 3.161 - 1TET H7 32 3.626 1.359 3.024 - 1TET H8 33 3.768 1.463 2.872 - 1TET H9 34 4.093 1.156 2.702 - 1TET H10 35 4.212 0.999 2.577 - 1TET H11 36 4.112 0.779 2.510 - 1TET H12 37 3.728 0.905 2.649 - 1TET H13 38 3.933 0.643 2.464 - 1TET H14 39 3.645 0.673 2.484 - 1TET H15 40 3.923 0.587 2.696 - 1TET H16 41 3.779 0.511 2.624 - 1TET H17 42 3.771 0.671 2.712 - 1TET H18 43 4.006 1.506 2.787 - 1TET H19 44 4.152 1.589 2.620 - 2TET C23 45 3.736 0.710 2.311 - 2TET O3 46 3.844 0.718 2.249 - 2TET C24 47 3.612 0.714 2.231 - 2TET C25 48 3.496 0.775 2.281 - 2TET C26 49 3.382 0.784 2.208 - 2TET C27 50 3.370 0.720 2.079 - 2TET C28 51 3.248 0.703 1.998 - 2TET C29 52 3.131 0.656 2.063 - 2TET C30 53 3.012 0.673 1.995 - 2TET C31 54 3.008 0.707 1.856 - 2TET O4 55 2.886 0.713 1.798 - 2TET C32 56 2.881 0.812 1.693 - 2TET C33 57 3.128 0.733 1.792 - 2TET C34 58 3.249 0.738 1.860 - 2TET C35 59 3.117 0.603 2.200 - 2TET C36 60 3.021 0.650 2.293 - 2TET C37 61 3.019 0.587 2.421 - 2TET C38 62 3.122 0.494 2.461 - 2TET C39 63 3.216 0.454 2.367 - 2TET C40 64 3.211 0.508 2.236 - 2TET C41 65 3.311 0.343 2.399 - 2TET N2 66 3.426 0.337 2.316 - 2TET C42 67 3.251 0.203 2.389 - 2TET C43 68 3.491 0.660 2.031 - 2TET C44 69 3.612 0.666 2.103 - 2TET H20 70 3.512 0.813 2.381 - 2TET H21 71 3.287 0.824 2.242 - 2TET H22 72 2.913 0.649 2.031 - 2TET H23 73 2.776 0.841 1.686 - 2TET H24 74 2.923 0.781 1.597 - 2TET H25 75 2.924 0.907 1.727 - 2TET H26 76 3.140 0.756 1.687 - 2TET H27 77 3.346 0.764 1.818 - 2TET H28 78 2.955 0.733 2.270 - 2TET H29 79 2.950 0.613 2.500 - 2TET H30 80 3.133 0.452 2.560 - 2TET H31 81 3.280 0.464 2.165 - 2TET H32 82 3.341 0.358 2.503 - 2TET H33 83 3.439 0.253 2.259 - 2TET H34 84 3.159 0.211 2.449 - 2TET H35 85 3.316 0.130 2.440 - 2TET H36 86 3.234 0.171 2.287 - 2TET H37 87 3.485 0.612 1.934 - 2TET H38 88 3.695 0.609 2.062 - 3TET C45 89 3.548 0.392 2.357 - 3TET O5 90 3.549 0.476 2.447 - 3TET C46 91 3.669 0.352 2.279 - 3TET C47 92 3.807 0.361 2.320 - 3TET C48 93 3.910 0.321 2.240 - 3TET C49 94 3.887 0.287 2.108 - 3TET C50 95 4.002 0.258 2.023 - 3TET C51 96 4.024 0.131 1.962 - 3TET C52 97 4.126 0.123 1.869 - 3TET C53 98 4.202 0.233 1.831 - 3TET O6 99 4.288 0.218 1.726 - 3TET C54 100 4.404 0.303 1.719 - 3TET C55 101 4.184 0.355 1.895 - 3TET C56 102 4.085 0.369 1.993 - 3TET C57 103 3.955 0.013 2.004 - 3TET C58 104 3.907 -0.080 1.908 - 3TET C59 105 3.856 -0.201 1.935 - 3TET C60 106 3.842 -0.240 2.068 - 3TET C61 107 3.885 -0.151 2.173 - 3TET C62 108 3.942 -0.025 2.144 - 3TET C63 109 3.864 -0.188 2.317 - 3TET N3 110 3.781 -0.093 2.389 - 3TET C64 111 4.002 -0.205 2.393 - 3TET C65 112 3.758 0.280 2.054 - 3TET C66 113 3.649 0.307 2.140 - 3TET H39 114 3.823 0.396 2.422 - 3TET H40 115 4.007 0.322 2.289 - 3TET H41 116 4.143 0.031 1.814 - 3TET H42 117 4.378 0.392 1.660 - 3TET H43 118 4.489 0.253 1.673 - 3TET H44 119 4.439 0.341 1.815 - 3TET H45 120 4.238 0.446 1.871 - 3TET H46 121 4.068 0.464 2.041 - 3TET H47 122 3.913 -0.047 1.805 - 3TET H48 123 3.818 -0.268 1.859 - 3TET H49 124 3.796 -0.334 2.099 - 3TET H50 125 3.988 0.032 2.225 - 3TET H51 126 3.812 -0.285 2.313 - 3TET H52 127 3.829 -0.020 2.442 - 3TET H53 128 3.990 -0.278 2.473 - 3TET H54 129 4.033 -0.108 2.433 - 3TET H55 130 4.079 -0.239 2.324 - 3TET H56 131 3.750 0.242 1.954 - 3TET H57 132 3.554 0.298 2.088 - 4TET C67 133 3.654 -0.126 2.434 - 4TET O7 134 3.600 -0.228 2.403 - 4TET C68 135 3.581 -0.038 2.527 - 4TET C69 136 3.470 -0.078 2.599 - 4TET C70 137 3.398 0.008 2.686 - 4TET C71 138 3.443 0.140 2.701 - 4TET C72 139 3.390 0.226 2.802 - 4TET C73 140 3.465 0.297 2.899 - 4TET C74 141 3.410 0.374 2.995 - 4TET C75 142 3.270 0.392 3.003 - 4TET O8 143 3.217 0.471 3.109 - 4TET C76 144 3.079 0.508 3.117 - 4TET C77 145 3.190 0.331 2.903 - 4TET C78 146 3.254 0.248 2.807 - 4TET C79 147 3.619 0.292 2.908 - 4TET C80 148 3.692 0.410 2.947 - 4TET C81 149 3.827 0.403 2.967 - 4TET C82 150 3.896 0.283 2.934 - 4TET C83 151 3.823 0.167 2.901 - 4TET C84 152 3.683 0.171 2.896 - 4TET C85 153 3.908 0.040 2.895 - 4TET N4 154 3.915 0.011 2.753 - 4TET C86 155 3.843 -0.076 2.964 - 4TET C87 156 3.555 0.178 2.631 - 4TET C88 157 3.621 0.094 2.540 - 4TET H58 158 3.431 -0.178 2.583 - 4TET H59 159 3.307 -0.023 2.736 - 4TET H60 160 3.470 0.420 3.072 - 4TET H61 161 3.011 0.422 3.125 - 4TET H62 162 3.059 0.566 3.027 - 4TET H63 163 3.074 0.570 3.207 - 4TET H64 164 3.082 0.337 2.914 - 4TET H65 165 3.192 0.193 2.737 - 4TET H66 166 3.634 0.499 2.961 - 4TET H67 167 3.887 0.488 2.998 - 4TET H68 168 4.004 0.288 2.942 - 4TET H69 169 3.627 0.082 2.873 - 4TET H70 170 4.007 0.051 2.941 - 4TET H71 171 3.822 -0.016 2.719 - 4TET H72 172 3.812 -0.041 3.063 - 4TET H73 173 3.922 -0.150 2.983 - 4TET H74 174 3.760 -0.110 2.902 - 4TET H75 175 3.595 0.278 2.649 - 4TET H76 176 3.708 0.129 2.485 - 5CAP C89 177 4.334 1.695 2.310 - 5CAP O9 178 4.237 1.630 2.394 - 5CAP H77 179 4.338 1.802 2.333 - 5CAP H78 180 4.303 1.689 2.204 - 5CAP H79 181 4.432 1.649 2.325 - 6CAP C90 182 4.214 0.194 2.497 - 6CAP C91 183 4.164 0.244 2.630 - 6CAP C92 184 4.069 0.363 2.615 - 6CAP C93 185 4.294 0.283 2.709 - 6CAP O10 186 4.104 0.142 2.705 - 6CAP C94 187 3.989 0.081 2.662 - 6CAP O11 188 3.941 0.093 2.555 - 6CAP H80 189 4.272 0.273 2.449 - 6CAP H81 190 4.140 0.159 2.425 - 6CAP H82 191 4.280 0.108 2.515 - 6CAP H83 192 4.114 0.447 2.562 - 6CAP H84 193 4.038 0.384 2.718 - 6CAP H85 194 3.985 0.325 2.558 - 6CAP H86 195 4.383 0.222 2.687 - 6CAP H87 196 4.317 0.385 2.680 - 6CAP H88 197 4.279 0.283 2.818 - 4.33470 4.33470 4.33470 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266000.0 - 197 - 1TET C1 1 3.547 1.041 2.029 - 1TET O1 2 3.429 1.057 1.993 - 1TET C2 3 3.578 1.092 2.160 - 1TET C3 4 3.713 1.122 2.191 - 1TET C4 5 3.743 1.179 2.314 - 1TET C5 6 3.643 1.212 2.414 - 1TET C6 7 3.672 1.284 2.545 - 1TET C7 8 3.782 1.256 2.627 - 1TET C8 9 3.808 1.334 2.744 - 1TET C9 10 3.730 1.451 2.767 - 1TET O2 11 3.768 1.522 2.880 - 1TET C10 12 3.695 1.635 2.922 - 1TET C11 13 3.627 1.479 2.685 - 1TET C12 14 3.591 1.395 2.577 - 1TET C13 15 3.877 1.138 2.604 - 1TET C14 16 4.019 1.154 2.596 - 1TET C15 17 4.101 1.040 2.586 - 1TET C16 18 4.046 0.919 2.579 - 1TET C17 19 3.908 0.897 2.577 - 1TET C18 20 3.827 1.004 2.594 - 1TET C19 21 3.854 0.756 2.547 - 1TET N1 22 3.737 0.765 2.460 - 1TET C20 23 3.817 0.699 2.684 - 1TET C21 24 3.512 1.173 2.382 - 1TET C22 25 3.480 1.111 2.256 - 1TET H1 26 3.797 1.101 2.126 - 1TET H2 27 3.847 1.210 2.331 - 1TET H3 28 3.882 1.313 2.821 - 1TET H4 29 3.589 1.613 2.938 - 1TET H5 30 3.705 1.713 2.846 - 1TET H6 31 3.734 1.653 3.022 - 1TET H7 32 3.570 1.569 2.699 - 1TET H8 33 3.513 1.432 2.511 - 1TET H9 34 4.073 1.248 2.595 - 1TET H10 35 4.208 1.055 2.586 - 1TET H11 36 4.114 0.834 2.570 - 1TET H12 37 3.719 0.995 2.591 - 1TET H13 38 3.928 0.693 2.497 - 1TET H14 39 3.646 0.756 2.504 - 1TET H15 40 3.758 0.773 2.739 - 1TET H16 41 3.911 0.680 2.736 - 1TET H17 42 3.768 0.604 2.660 - 1TET H18 43 3.429 1.202 2.445 - 1TET H19 44 3.375 1.089 2.235 - 2TET C23 45 3.737 0.768 2.324 - 2TET O3 46 3.837 0.750 2.263 - 2TET C24 47 3.605 0.751 2.255 - 2TET C25 48 3.598 0.716 2.119 - 2TET C26 49 3.472 0.697 2.060 - 2TET C27 50 3.355 0.720 2.125 - 2TET C28 51 3.223 0.715 2.056 - 2TET C29 52 3.095 0.658 2.101 - 2TET C30 53 2.978 0.681 2.028 - 2TET C31 54 2.982 0.745 1.908 - 2TET O4 55 2.860 0.751 1.839 - 2TET C32 56 2.866 0.790 1.706 - 2TET C33 57 3.102 0.793 1.861 - 2TET C34 58 3.218 0.786 1.934 - 2TET C35 59 3.082 0.581 2.227 - 2TET C36 60 2.977 0.621 2.319 - 2TET C37 61 2.969 0.575 2.450 - 2TET C38 62 3.058 0.476 2.487 - 2TET C39 63 3.160 0.435 2.400 - 2TET C40 64 3.177 0.489 2.275 - 2TET C41 65 3.253 0.321 2.449 - 2TET N2 66 3.382 0.319 2.385 - 2TET C42 67 3.181 0.191 2.416 - 2TET C43 68 3.363 0.770 2.255 - 2TET C44 69 3.486 0.781 2.317 - 2TET H20 70 3.693 0.700 2.070 - 2TET H21 71 3.466 0.654 1.960 - 2TET H22 72 2.881 0.645 2.060 - 2TET H23 73 2.955 0.747 1.661 - 2TET H24 74 2.867 0.899 1.692 - 2TET H25 75 2.775 0.755 1.656 - 2TET H26 76 3.114 0.838 1.763 - 2TET H27 77 3.312 0.829 1.896 - 2TET H28 78 2.905 0.696 2.289 - 2TET H29 79 2.885 0.597 2.516 - 2TET H30 80 3.060 0.424 2.582 - 2TET H31 81 3.259 0.462 2.208 - 2TET H32 82 3.264 0.322 2.558 - 2TET H33 83 3.409 0.245 2.320 - 2TET H34 84 3.146 0.190 2.312 - 2TET H35 85 3.091 0.178 2.477 - 2TET H36 86 3.245 0.106 2.444 - 2TET H37 87 3.272 0.782 2.312 - 2TET H38 88 3.493 0.811 2.421 - 3TET C45 89 3.487 0.405 2.423 - 3TET O5 90 3.481 0.487 2.516 - 3TET C46 91 3.613 0.399 2.347 - 3TET C47 92 3.624 0.335 2.224 - 3TET C48 93 3.740 0.326 2.152 - 3TET C49 94 3.860 0.380 2.203 - 3TET C50 95 3.988 0.375 2.132 - 3TET C51 96 4.040 0.260 2.063 - 3TET C52 97 4.168 0.276 1.994 - 3TET C53 98 4.240 0.394 1.996 - 3TET O6 99 4.361 0.384 1.932 - 3TET C54 100 4.437 0.500 1.919 - 3TET C55 101 4.183 0.503 2.061 - 3TET C56 102 4.064 0.493 2.128 - 3TET C57 103 3.965 0.132 2.055 - 3TET C58 104 3.922 0.084 1.933 - 3TET C59 105 3.846 -0.031 1.918 - 3TET C60 106 3.808 -0.098 2.032 - 3TET C61 107 3.849 -0.051 2.159 - 3TET C62 108 3.932 0.059 2.167 - 3TET C63 109 3.794 -0.127 2.278 - 3TET N3 110 3.788 -0.026 2.394 - 3TET C64 111 3.893 -0.237 2.311 - 3TET C65 112 3.850 0.442 2.328 - 3TET C66 113 3.729 0.463 2.397 - 3TET H39 114 3.542 0.282 2.176 - 3TET H40 115 3.735 0.287 2.052 - 3TET H41 116 4.212 0.193 1.940 - 3TET H42 117 4.537 0.484 1.877 - 3TET H43 118 4.455 0.543 2.017 - 3TET H44 119 4.384 0.574 1.859 - 3TET H45 120 4.240 0.594 2.046 - 3TET H46 121 4.029 0.580 2.182 - 3TET H47 122 3.952 0.130 1.838 - 3TET H48 123 3.818 -0.063 1.819 - 3TET H49 124 3.739 -0.183 2.029 - 3TET H50 125 3.967 0.090 2.265 - 3TET H51 126 3.694 -0.169 2.259 - 3TET H52 127 3.859 -0.035 2.467 - 3TET H53 128 3.990 -0.191 2.333 - 3TET H54 129 3.906 -0.311 2.233 - 3TET H55 130 3.866 -0.294 2.400 - 3TET H56 131 3.936 0.485 2.379 - 3TET H57 132 3.723 0.509 2.495 - 4TET C67 133 3.675 0.035 2.430 - 4TET O7 134 3.572 0.021 2.367 - 4TET C68 135 3.684 0.131 2.550 - 4TET C69 136 3.803 0.195 2.588 - 4TET C70 137 3.801 0.292 2.693 - 4TET C71 138 3.684 0.318 2.760 - 4TET C72 139 3.685 0.414 2.878 - 4TET C73 140 3.775 0.424 2.981 - 4TET C74 141 3.766 0.524 3.080 - 4TET C75 142 3.667 0.619 3.077 - 4TET O8 143 3.669 0.707 3.180 - 4TET C76 144 3.555 0.801 3.185 - 4TET C77 145 3.576 0.616 2.976 - 4TET C78 146 3.581 0.509 2.880 - 4TET C79 147 3.886 0.334 2.995 - 4TET C80 148 4.009 0.377 3.029 - 4TET C81 149 4.118 0.281 3.048 - 4TET C82 150 4.087 0.142 3.032 - 4TET C83 151 3.958 0.094 3.003 - 4TET C84 152 3.862 0.190 2.985 - 4TET C85 153 3.938 -0.052 2.983 - 4TET N4 154 3.909 -0.073 2.841 - 4TET C86 155 3.824 -0.111 3.070 - 4TET C87 156 3.563 0.253 2.719 - 4TET C88 157 3.565 0.158 2.614 - 4TET H58 158 3.899 0.177 2.539 - 4TET H59 159 3.893 0.344 2.718 - 4TET H60 160 3.834 0.533 3.164 - 4TET H61 161 3.473 0.744 3.228 - 4TET H62 162 3.523 0.855 3.096 - 4TET H63 163 3.585 0.879 3.256 - 4TET H64 164 3.493 0.685 2.967 - 4TET H65 165 3.507 0.516 2.800 - 4TET H66 166 4.028 0.483 3.036 - 4TET H67 167 4.223 0.305 3.062 - 4TET H68 168 4.166 0.070 3.048 - 4TET H69 169 3.763 0.154 2.958 - 4TET H70 170 4.031 -0.106 3.000 - 4TET H71 171 3.842 -0.006 2.802 - 4TET H72 172 3.728 -0.057 3.061 - 4TET H73 173 3.851 -0.108 3.176 - 4TET H74 174 3.802 -0.215 3.044 - 4TET H75 175 3.470 0.280 2.768 - 4TET H76 176 3.478 0.103 2.581 - 5CAP C89 177 3.617 0.957 1.817 - 5CAP O9 178 3.647 1.010 1.945 - 5CAP H77 179 3.544 0.876 1.825 - 5CAP H78 180 3.707 0.916 1.767 - 5CAP H79 181 3.576 1.028 1.746 - 6CAP C90 182 4.361 -0.181 2.789 - 6CAP C91 183 4.230 -0.186 2.706 - 6CAP C92 184 4.189 -0.328 2.670 - 6CAP C93 185 4.246 -0.101 2.579 - 6CAP O10 186 4.125 -0.139 2.789 - 6CAP C94 187 4.003 -0.105 2.747 - 6CAP O11 188 3.973 -0.086 2.633 - 6CAP H80 189 4.384 -0.078 2.813 - 6CAP H81 190 4.442 -0.225 2.730 - 6CAP H82 191 4.352 -0.236 2.883 - 6CAP H83 192 4.273 -0.382 2.625 - 6CAP H84 193 4.103 -0.330 2.602 - 6CAP H85 194 4.168 -0.377 2.765 - 6CAP H86 195 4.250 0.006 2.604 - 6CAP H87 196 4.345 -0.122 2.538 - 6CAP H88 197 4.175 -0.121 2.499 - 4.34861 4.34861 4.34861 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282000.0 - 197 - 1TET C1 1 4.358 1.529 2.765 - 1TET O1 2 4.384 1.652 2.753 - 1TET C2 3 4.225 1.478 2.726 - 1TET C3 4 4.170 1.365 2.785 - 1TET C4 5 4.047 1.316 2.747 - 1TET C5 6 3.973 1.384 2.651 - 1TET C6 7 3.829 1.346 2.629 - 1TET C7 8 3.794 1.223 2.565 - 1TET C8 9 3.654 1.198 2.533 - 1TET C9 10 3.558 1.292 2.567 - 1TET O2 11 3.430 1.256 2.534 - 1TET C10 12 3.332 1.356 2.547 - 1TET C11 13 3.593 1.408 2.635 - 1TET C12 14 3.730 1.436 2.657 - 1TET C13 15 3.891 1.126 2.499 - 1TET C14 16 4.005 1.161 2.428 - 1TET C15 17 4.081 1.058 2.363 - 1TET C16 18 4.041 0.926 2.364 - 1TET C17 19 3.927 0.883 2.439 - 1TET C18 20 3.857 0.983 2.507 - 1TET C19 21 3.880 0.738 2.428 - 1TET N1 22 3.751 0.732 2.369 - 1TET C20 23 3.883 0.678 2.565 - 1TET C21 24 4.027 1.499 2.592 - 1TET C22 25 4.152 1.549 2.631 - 1TET H1 26 4.227 1.302 2.853 - 1TET H2 27 4.007 1.229 2.797 - 1TET H3 28 3.625 1.109 2.478 - 1TET H4 29 3.332 1.410 2.642 - 1TET H5 30 3.236 1.307 2.525 - 1TET H6 31 3.342 1.431 2.468 - 1TET H7 32 3.520 1.482 2.665 - 1TET H8 33 3.748 1.533 2.702 - 1TET H9 34 4.050 1.260 2.428 - 1TET H10 35 4.173 1.084 2.313 - 1TET H11 36 4.104 0.850 2.318 - 1TET H12 37 3.765 0.950 2.552 - 1TET H13 38 3.953 0.679 2.371 - 1TET H14 39 3.667 0.726 2.426 - 1TET H15 40 3.984 0.668 2.607 - 1TET H16 41 3.846 0.575 2.564 - 1TET H17 42 3.825 0.735 2.638 - 1TET H18 43 3.975 1.547 2.510 - 1TET H19 44 4.198 1.634 2.581 - 2TET C23 45 3.727 0.688 2.238 - 2TET O3 46 3.822 0.681 2.158 - 2TET C24 47 3.585 0.692 2.187 - 2TET C25 48 3.476 0.729 2.268 - 2TET C26 49 3.347 0.727 2.219 - 2TET C27 50 3.326 0.689 2.083 - 2TET C28 51 3.181 0.687 2.038 - 2TET C29 52 3.068 0.650 2.118 - 2TET C30 53 2.945 0.659 2.049 - 2TET C31 54 2.917 0.697 1.920 - 2TET O4 55 2.789 0.702 1.876 - 2TET C32 56 2.746 0.831 1.817 - 2TET C33 57 3.029 0.723 1.847 - 2TET C34 58 3.158 0.719 1.901 - 2TET C35 59 3.076 0.588 2.248 - 2TET C36 60 2.992 0.631 2.360 - 2TET C37 61 2.990 0.563 2.481 - 2TET C38 62 3.090 0.467 2.504 - 2TET C39 63 3.172 0.420 2.402 - 2TET C40 64 3.163 0.483 2.276 - 2TET C41 65 3.272 0.301 2.430 - 2TET N2 66 3.390 0.307 2.346 - 2TET C42 67 3.202 0.172 2.402 - 2TET C43 68 3.431 0.664 1.999 - 2TET C44 69 3.563 0.663 2.050 - 2TET H20 70 3.489 0.764 2.370 - 2TET H21 71 3.265 0.761 2.281 - 2TET H22 72 2.864 0.619 2.110 - 2TET H23 73 2.641 0.826 1.787 - 2TET H24 74 2.801 0.858 1.726 - 2TET H25 75 2.763 0.907 1.894 - 2TET H26 76 3.021 0.742 1.740 - 2TET H27 77 3.237 0.739 1.830 - 2TET H28 78 2.926 0.717 2.349 - 2TET H29 79 2.926 0.591 2.564 - 2TET H30 80 3.100 0.424 2.603 - 2TET H31 81 3.214 0.440 2.190 - 2TET H32 82 3.297 0.294 2.537 - 2TET H33 83 3.407 0.230 2.282 - 2TET H34 84 3.105 0.168 2.451 - 2TET H35 85 3.255 0.084 2.440 - 2TET H36 86 3.184 0.162 2.295 - 2TET H37 87 3.406 0.641 1.896 - 2TET H38 88 3.640 0.647 1.977 - 3TET C45 89 3.493 0.388 2.383 - 3TET O5 90 3.478 0.477 2.470 - 3TET C46 91 3.628 0.357 2.340 - 3TET C47 92 3.658 0.347 2.205 - 3TET C48 93 3.793 0.331 2.160 - 3TET C49 94 3.899 0.328 2.249 - 3TET C50 95 4.039 0.329 2.202 - 3TET C51 96 4.094 0.237 2.113 - 3TET C52 97 4.232 0.255 2.068 - 3TET C53 98 4.312 0.350 2.131 - 3TET O6 99 4.446 0.370 2.089 - 3TET C54 100 4.485 0.336 1.955 - 3TET C55 101 4.261 0.436 2.226 - 3TET C56 102 4.124 0.429 2.253 - 3TET C57 103 4.014 0.120 2.071 - 3TET C58 104 3.986 0.093 1.939 - 3TET C59 105 3.918 -0.027 1.902 - 3TET C60 106 3.875 -0.113 2.002 - 3TET C61 107 3.905 -0.090 2.139 - 3TET C62 108 3.980 0.030 2.171 - 3TET C63 109 3.865 -0.195 2.246 - 3TET N3 110 3.781 -0.123 2.342 - 3TET C64 111 3.984 -0.261 2.319 - 3TET C65 112 3.865 0.341 2.383 - 3TET C66 113 3.733 0.360 2.432 - 3TET H39 114 3.581 0.353 2.128 - 3TET H40 115 3.810 0.322 2.053 - 3TET H41 116 4.272 0.184 1.997 - 3TET H42 117 4.595 0.344 1.961 - 3TET H43 118 4.445 0.406 1.882 - 3TET H44 119 4.457 0.236 1.924 - 3TET H45 120 4.329 0.500 2.282 - 3TET H46 121 4.078 0.505 2.314 - 3TET H47 122 4.023 0.161 1.863 - 3TET H48 123 3.903 -0.043 1.796 - 3TET H49 124 3.826 -0.206 1.975 - 3TET H50 125 3.993 0.052 2.276 - 3TET H51 126 3.821 -0.282 2.197 - 3TET H52 127 3.818 -0.033 2.371 - 3TET H53 128 3.936 -0.326 2.393 - 3TET H54 129 4.056 -0.188 2.358 - 3TET H55 130 4.025 -0.336 2.251 - 3TET H56 131 3.943 0.327 2.457 - 3TET H57 132 3.710 0.375 2.538 - 4TET C67 133 3.685 -0.182 2.422 - 4TET O7 134 3.671 -0.302 2.416 - 4TET C68 135 3.606 -0.102 2.515 - 4TET C69 136 3.518 -0.171 2.597 - 4TET C70 137 3.443 -0.106 2.693 - 4TET C71 138 3.447 0.039 2.693 - 4TET C72 139 3.361 0.116 2.789 - 4TET C73 140 3.405 0.240 2.853 - 4TET C74 141 3.307 0.306 2.933 - 4TET C75 142 3.172 0.269 2.944 - 4TET O8 143 3.081 0.351 3.009 - 4TET C76 144 2.946 0.311 3.031 - 4TET C77 145 3.136 0.148 2.880 - 4TET C78 146 3.234 0.067 2.806 - 4TET C79 147 3.542 0.295 2.845 - 4TET C80 148 3.560 0.432 2.820 - 4TET C81 149 3.689 0.487 2.827 - 4TET C82 150 3.796 0.402 2.837 - 4TET C83 151 3.782 0.267 2.860 - 4TET C84 152 3.654 0.215 2.870 - 4TET C85 153 3.908 0.179 2.868 - 4TET N4 154 3.898 0.090 2.754 - 4TET C86 155 3.918 0.089 2.991 - 4TET C87 156 3.534 0.103 2.602 - 4TET C88 157 3.618 0.038 2.519 - 4TET H58 158 3.512 -0.278 2.588 - 4TET H59 159 3.373 -0.168 2.746 - 4TET H60 160 3.335 0.402 2.976 - 4TET H61 161 2.896 0.378 3.101 - 4TET H62 162 2.940 0.211 3.074 - 4TET H63 163 2.897 0.307 2.933 - 4TET H64 164 3.033 0.115 2.883 - 4TET H65 165 3.201 -0.026 2.763 - 4TET H66 166 3.472 0.493 2.802 - 4TET H67 167 3.713 0.591 2.807 - 4TET H68 168 3.896 0.444 2.834 - 4TET H69 169 3.628 0.111 2.883 - 4TET H70 170 3.999 0.240 2.867 - 4TET H71 171 3.810 0.083 2.705 - 4TET H72 172 3.830 0.025 2.996 - 4TET H73 173 3.904 0.150 3.081 - 4TET H74 174 4.011 0.032 2.993 - 4TET H75 175 3.541 0.212 2.611 - 4TET H76 176 3.688 0.090 2.454 - 5CAP C89 177 4.588 1.471 2.774 - 5CAP O9 178 4.450 1.436 2.803 - 5CAP H77 179 4.662 1.415 2.833 - 5CAP H78 180 4.610 1.577 2.784 - 5CAP H79 181 4.609 1.441 2.671 - 6CAP C90 182 4.233 0.207 2.491 - 6CAP C91 183 4.240 0.116 2.616 - 6CAP C92 184 4.349 0.155 2.706 - 6CAP C93 185 4.262 -0.032 2.573 - 6CAP O10 186 4.124 0.124 2.702 - 6CAP C94 187 4.000 0.080 2.660 - 6CAP O11 188 3.969 0.030 2.553 - 6CAP H80 189 4.324 0.193 2.433 - 6CAP H81 190 4.228 0.313 2.520 - 6CAP H82 191 4.146 0.182 2.430 - 6CAP H83 192 4.440 0.155 2.644 - 6CAP H84 193 4.359 0.092 2.796 - 6CAP H85 194 4.330 0.256 2.744 - 6CAP H86 195 4.233 -0.103 2.652 - 6CAP H87 196 4.201 -0.057 2.487 - 6CAP H88 197 4.368 -0.056 2.555 - 4.32224 4.32224 4.32224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30000.0 - 197 - 1TET C1 1 3.269 1.204 2.249 - 1TET O1 2 3.267 1.280 2.154 - 1TET C2 3 3.354 1.234 2.362 - 1TET C3 4 3.335 1.171 2.484 - 1TET C4 5 3.413 1.209 2.591 - 1TET C5 6 3.523 1.293 2.583 - 1TET C6 7 3.606 1.332 2.695 - 1TET C7 8 3.750 1.334 2.697 - 1TET C8 9 3.814 1.396 2.806 - 1TET C9 10 3.745 1.442 2.908 - 1TET O2 11 3.822 1.481 3.013 - 1TET C10 12 3.764 1.560 3.118 - 1TET C11 13 3.609 1.437 2.918 - 1TET C12 14 3.538 1.384 2.807 - 1TET C13 15 3.831 1.268 2.596 - 1TET C14 16 3.951 1.328 2.551 - 1TET C15 17 4.048 1.256 2.477 - 1TET C16 18 4.024 1.120 2.462 - 1TET C17 19 3.902 1.061 2.495 - 1TET C18 20 3.805 1.136 2.560 - 1TET C19 21 3.888 0.912 2.471 - 1TET N1 22 3.759 0.889 2.401 - 1TET C20 23 3.904 0.822 2.589 - 1TET C21 24 3.548 1.359 2.455 - 1TET C22 25 3.454 1.331 2.350 - 1TET H1 26 3.251 1.104 2.504 - 1TET H2 27 3.403 1.160 2.688 - 1TET H3 28 3.922 1.389 2.804 - 1TET H4 29 3.680 1.623 3.091 - 1TET H5 30 3.847 1.622 3.155 - 1TET H6 31 3.734 1.494 3.200 - 1TET H7 32 3.563 1.469 3.011 - 1TET H8 33 3.429 1.390 2.809 - 1TET H9 34 3.967 1.432 2.576 - 1TET H10 35 4.143 1.302 2.447 - 1TET H11 36 4.106 1.058 2.426 - 1TET H12 37 3.708 1.096 2.590 - 1TET H13 38 3.970 0.880 2.405 - 1TET H14 39 3.677 0.941 2.431 - 1TET H15 40 3.877 0.719 2.562 - 1TET H16 41 3.843 0.864 2.669 - 1TET H17 42 4.006 0.817 2.628 - 1TET H18 43 3.625 1.434 2.442 - 1TET H19 44 3.467 1.394 2.263 - 2TET C23 45 3.744 0.791 2.304 - 2TET O3 46 3.849 0.750 2.255 - 2TET C24 47 3.614 0.755 2.241 - 2TET C25 48 3.613 0.669 2.125 - 2TET C26 49 3.495 0.649 2.056 - 2TET C27 50 3.379 0.714 2.092 - 2TET C28 51 3.250 0.682 2.022 - 2TET C29 52 3.131 0.650 2.078 - 2TET C30 53 3.019 0.638 1.999 - 2TET C31 54 3.019 0.657 1.860 - 2TET O4 55 2.906 0.638 1.780 - 2TET C32 56 2.913 0.641 1.637 - 2TET C33 57 3.148 0.681 1.802 - 2TET C34 58 3.263 0.701 1.884 - 2TET C35 59 3.116 0.618 2.224 - 2TET C36 60 3.016 0.685 2.300 - 2TET C37 61 3.002 0.655 2.434 - 2TET C38 62 3.079 0.557 2.495 - 2TET C39 63 3.178 0.492 2.415 - 2TET C40 64 3.197 0.518 2.282 - 2TET C41 65 3.277 0.398 2.486 - 2TET N2 66 3.392 0.365 2.409 - 2TET C42 67 3.206 0.260 2.519 - 2TET C43 68 3.373 0.788 2.206 - 2TET C44 69 3.491 0.803 2.281 - 2TET H20 70 3.700 0.622 2.080 - 2TET H21 71 3.489 0.584 1.969 - 2TET H22 72 2.926 0.604 2.042 - 2TET H23 73 2.930 0.745 1.608 - 2TET H24 74 2.821 0.614 1.586 - 2TET H25 75 2.988 0.574 1.594 - 2TET H26 76 3.168 0.697 1.696 - 2TET H27 77 3.356 0.736 1.839 - 2TET H28 78 2.953 0.754 2.244 - 2TET H29 79 2.929 0.707 2.494 - 2TET H30 80 3.059 0.526 2.597 - 2TET H31 81 3.275 0.477 2.217 - 2TET H32 82 3.307 0.443 2.581 - 2TET H33 83 3.382 0.277 2.357 - 2TET H34 84 3.154 0.218 2.432 - 2TET H35 85 3.130 0.279 2.595 - 2TET H36 86 3.274 0.188 2.564 - 2TET H37 87 3.285 0.841 2.241 - 2TET H38 88 3.483 0.856 2.375 - 3TET C45 89 3.511 0.438 2.405 - 3TET O5 90 3.526 0.536 2.482 - 3TET C46 91 3.623 0.397 2.315 - 3TET C47 92 3.752 0.437 2.341 - 3TET C48 93 3.859 0.395 2.265 - 3TET C49 94 3.843 0.323 2.147 - 3TET C50 95 3.963 0.287 2.066 - 3TET C51 96 3.980 0.146 2.025 - 3TET C52 97 4.101 0.114 1.961 - 3TET C53 98 4.192 0.207 1.911 - 3TET O6 99 4.306 0.175 1.841 - 3TET C54 100 4.395 0.274 1.793 - 3TET C55 101 4.170 0.340 1.948 - 3TET C56 102 4.065 0.377 2.028 - 3TET C57 103 3.887 0.033 2.048 - 3TET C58 104 3.856 -0.045 1.936 - 3TET C59 105 3.767 -0.153 1.954 - 3TET C60 106 3.720 -0.181 2.080 - 3TET C61 107 3.748 -0.107 2.193 - 3TET C62 108 3.833 0.001 2.180 - 3TET C63 109 3.696 -0.154 2.328 - 3TET N3 110 3.725 -0.057 2.432 - 3TET C64 111 3.764 -0.278 2.375 - 3TET C65 112 3.713 0.287 2.112 - 3TET C66 113 3.603 0.317 2.196 - 3TET H39 114 3.786 0.491 2.429 - 3TET H40 115 3.958 0.428 2.296 - 3TET H41 116 4.125 0.010 1.938 - 3TET H42 117 4.480 0.221 1.747 - 3TET H43 118 4.434 0.333 1.878 - 3TET H44 119 4.337 0.339 1.727 - 3TET H45 120 4.235 0.423 1.919 - 3TET H46 121 4.051 0.482 2.057 - 3TET H47 122 3.888 -0.016 1.837 - 3TET H48 123 3.737 -0.220 1.874 - 3TET H49 124 3.657 -0.269 2.076 - 3TET H50 125 3.857 0.069 2.260 - 3TET H51 126 3.589 -0.175 2.323 - 3TET H52 127 3.819 -0.066 2.471 - 3TET H53 128 3.873 -0.265 2.381 - 3TET H54 129 3.752 -0.364 2.308 - 3TET H55 130 3.726 -0.304 2.474 - 3TET H56 131 3.690 0.237 2.018 - 3TET H57 132 3.505 0.288 2.161 - 4TET C67 133 3.650 0.057 2.460 - 4TET O7 134 3.537 0.059 2.412 - 4TET C68 135 3.691 0.164 2.554 - 4TET C69 136 3.599 0.239 2.628 - 4TET C70 137 3.647 0.335 2.714 - 4TET C71 138 3.790 0.366 2.726 - 4TET C72 139 3.837 0.473 2.809 - 4TET C73 140 3.947 0.456 2.896 - 4TET C74 141 3.975 0.566 2.979 - 4TET C75 142 3.895 0.680 2.991 - 4TET O8 143 3.915 0.787 3.075 - 4TET C76 144 4.036 0.785 3.150 - 4TET C77 145 3.788 0.693 2.906 - 4TET C78 146 3.761 0.592 2.819 - 4TET C79 147 4.025 0.330 2.905 - 4TET C80 148 4.164 0.348 2.881 - 4TET C81 149 4.247 0.238 2.886 - 4TET C82 150 4.194 0.113 2.901 - 4TET C83 151 4.057 0.090 2.929 - 4TET C84 152 3.971 0.203 2.929 - 4TET C85 153 3.989 -0.044 2.945 - 4TET N4 154 3.928 -0.078 2.820 - 4TET C86 155 3.892 -0.046 3.068 - 4TET C87 156 3.882 0.287 2.652 - 4TET C88 157 3.830 0.188 2.568 - 4TET H58 158 3.493 0.217 2.619 - 4TET H59 159 3.567 0.397 2.753 - 4TET H60 160 4.055 0.559 3.052 - 4TET H61 161 4.043 0.877 3.209 - 4TET H62 162 4.128 0.779 3.091 - 4TET H63 163 4.031 0.708 3.228 - 4TET H64 164 3.721 0.777 2.905 - 4TET H65 165 3.681 0.599 2.745 - 4TET H66 166 4.205 0.445 2.860 - 4TET H67 167 4.353 0.259 2.873 - 4TET H68 168 4.256 0.025 2.885 - 4TET H69 169 3.865 0.199 2.950 - 4TET H70 170 4.069 -0.116 2.966 - 4TET H71 171 3.842 -0.031 2.792 - 4TET H72 172 3.934 -0.007 3.160 - 4TET H73 173 3.851 -0.148 3.082 - 4TET H74 174 3.805 0.017 3.048 - 4TET H75 175 3.990 0.296 2.662 - 4TET H76 176 3.904 0.128 2.514 - 5CAP C89 177 3.121 1.066 2.130 - 5CAP O9 178 3.196 1.090 2.253 - 5CAP H77 179 3.050 1.149 2.115 - 5CAP H78 180 3.068 0.971 2.139 - 5CAP H79 181 3.183 1.058 2.039 - 6CAP C90 182 4.304 -0.335 2.701 - 6CAP C91 183 4.175 -0.280 2.641 - 6CAP C92 184 4.086 -0.406 2.607 - 6CAP C93 185 4.228 -0.204 2.517 - 6CAP O10 186 4.111 -0.201 2.742 - 6CAP C94 187 3.994 -0.132 2.712 - 6CAP O11 188 3.939 -0.114 2.604 - 6CAP H80 189 4.382 -0.262 2.723 - 6CAP H81 190 4.346 -0.419 2.643 - 6CAP H82 191 4.280 -0.381 2.797 - 6CAP H83 192 3.983 -0.377 2.588 - 6CAP H84 193 4.084 -0.470 2.695 - 6CAP H85 194 4.120 -0.461 2.519 - 6CAP H86 195 4.320 -0.249 2.479 - 6CAP H87 196 4.153 -0.212 2.439 - 6CAP H88 197 4.251 -0.105 2.557 - 4.35216 4.35216 4.35216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32000.0 - 197 - 1TET C1 1 3.478 1.260 2.117 - 1TET O1 2 3.552 1.335 2.053 - 1TET C2 3 3.498 1.253 2.261 - 1TET C3 4 3.406 1.201 2.353 - 1TET C4 5 3.427 1.200 2.491 - 1TET C5 6 3.546 1.252 2.549 - 1TET C6 7 3.557 1.268 2.696 - 1TET C7 8 3.670 1.233 2.776 - 1TET C8 9 3.671 1.262 2.913 - 1TET C9 10 3.561 1.328 2.973 - 1TET O2 11 3.548 1.358 3.109 - 1TET C10 12 3.661 1.332 3.193 - 1TET C11 13 3.447 1.358 2.899 - 1TET C12 14 3.455 1.338 2.762 - 1TET C13 15 3.798 1.174 2.720 - 1TET C14 16 3.924 1.236 2.737 - 1TET C15 17 4.036 1.177 2.682 - 1TET C16 18 4.028 1.068 2.601 - 1TET C17 19 3.910 1.007 2.576 - 1TET C18 20 3.793 1.061 2.635 - 1TET C19 21 3.900 0.883 2.495 - 1TET N1 22 3.778 0.878 2.417 - 1TET C20 23 3.927 0.759 2.584 - 1TET C21 24 3.644 1.294 2.457 - 1TET C22 25 3.620 1.302 2.320 - 1TET H1 26 3.307 1.176 2.316 - 1TET H2 27 3.353 1.167 2.563 - 1TET H3 28 3.758 1.225 2.965 - 1TET H4 29 3.650 1.381 3.291 - 1TET H5 30 3.747 1.374 3.141 - 1TET H6 31 3.667 1.224 3.207 - 1TET H7 32 3.357 1.399 2.945 - 1TET H8 33 3.359 1.362 2.716 - 1TET H9 34 3.932 1.324 2.798 - 1TET H10 35 4.133 1.225 2.690 - 1TET H11 36 4.121 1.036 2.555 - 1TET H12 37 3.691 1.025 2.620 - 1TET H13 38 3.986 0.883 2.428 - 1TET H14 39 3.694 0.910 2.465 - 1TET H15 40 3.838 0.730 2.641 - 1TET H16 41 4.018 0.765 2.645 - 1TET H17 42 3.931 0.672 2.520 - 1TET H18 43 3.733 1.344 2.493 - 1TET H19 44 3.694 1.343 2.252 - 2TET C23 45 3.762 0.819 2.293 - 2TET O3 46 3.872 0.786 2.246 - 2TET C24 47 3.642 0.802 2.218 - 2TET C25 48 3.626 0.723 2.110 - 2TET C26 49 3.509 0.719 2.033 - 2TET C27 50 3.393 0.782 2.082 - 2TET C28 51 3.272 0.764 2.006 - 2TET C29 52 3.146 0.736 2.065 - 2TET C30 53 3.032 0.733 1.984 - 2TET C31 54 3.038 0.764 1.848 - 2TET O4 55 2.920 0.759 1.776 - 2TET C32 56 2.917 0.738 1.637 - 2TET C33 57 3.163 0.798 1.790 - 2TET C34 58 3.277 0.798 1.868 - 2TET C35 59 3.134 0.688 2.208 - 2TET C36 60 3.034 0.746 2.289 - 2TET C37 61 3.017 0.695 2.422 - 2TET C38 62 3.098 0.587 2.467 - 2TET C39 63 3.193 0.521 2.390 - 2TET C40 64 3.212 0.583 2.262 - 2TET C41 65 3.275 0.411 2.453 - 2TET N2 66 3.396 0.390 2.378 - 2TET C42 67 3.199 0.280 2.462 - 2TET C43 68 3.408 0.863 2.197 - 2TET C44 69 3.530 0.875 2.264 - 2TET H20 70 3.715 0.667 2.080 - 2TET H21 71 3.518 0.656 1.944 - 2TET H22 72 2.940 0.699 2.032 - 2TET H23 73 2.946 0.834 1.592 - 2TET H24 74 2.811 0.720 1.613 - 2TET H25 75 2.990 0.664 1.604 - 2TET H26 76 3.184 0.821 1.687 - 2TET H27 77 3.376 0.819 1.828 - 2TET H28 78 2.974 0.829 2.253 - 2TET H29 79 2.940 0.742 2.482 - 2TET H30 80 3.084 0.544 2.567 - 2TET H31 81 3.296 0.548 2.204 - 2TET H32 82 3.306 0.447 2.552 - 2TET H33 83 3.396 0.330 2.296 - 2TET H34 84 3.183 0.247 2.359 - 2TET H35 85 3.099 0.302 2.502 - 2TET H36 86 3.255 0.206 2.519 - 2TET H37 87 3.315 0.915 2.221 - 2TET H38 88 3.536 0.933 2.355 - 3TET C45 89 3.525 0.440 2.416 - 3TET O5 90 3.529 0.529 2.507 - 3TET C46 91 3.639 0.407 2.341 - 3TET C47 92 3.773 0.441 2.385 - 3TET C48 93 3.889 0.398 2.312 - 3TET C49 94 3.869 0.331 2.190 - 3TET C50 95 3.985 0.299 2.104 - 3TET C51 96 3.993 0.186 2.021 - 3TET C52 97 4.111 0.157 1.948 - 3TET C53 98 4.212 0.254 1.941 - 3TET O6 99 4.330 0.243 1.876 - 3TET C54 100 4.348 0.116 1.803 - 3TET C55 101 4.204 0.365 2.018 - 3TET C56 102 4.090 0.387 2.098 - 3TET C57 103 3.906 0.061 2.035 - 3TET C58 104 3.870 -0.009 1.930 - 3TET C59 105 3.800 -0.139 1.936 - 3TET C60 106 3.768 -0.193 2.057 - 3TET C61 107 3.807 -0.124 2.172 - 3TET C62 108 3.870 0.001 2.160 - 3TET C63 109 3.757 -0.175 2.306 - 3TET N3 110 3.771 -0.084 2.421 - 3TET C64 111 3.833 -0.293 2.344 - 3TET C65 112 3.740 0.301 2.144 - 3TET C66 113 3.630 0.340 2.221 - 3TET H39 114 3.791 0.507 2.468 - 3TET H40 115 3.983 0.420 2.361 - 3TET H41 116 4.128 0.060 1.901 - 3TET H42 117 4.452 0.117 1.770 - 3TET H43 118 4.281 0.119 1.715 - 3TET H44 119 4.335 0.031 1.871 - 3TET H45 120 4.288 0.435 2.018 - 3TET H46 121 4.085 0.481 2.154 - 3TET H47 122 3.899 0.023 1.830 - 3TET H48 123 3.765 -0.189 1.847 - 3TET H49 124 3.703 -0.278 2.074 - 3TET H50 125 3.894 0.058 2.250 - 3TET H51 126 3.652 -0.207 2.304 - 3TET H52 127 3.856 -0.078 2.475 - 3TET H53 128 3.939 -0.270 2.354 - 3TET H54 129 3.826 -0.373 2.270 - 3TET H55 130 3.794 -0.326 2.441 - 3TET H56 131 3.720 0.240 2.056 - 3TET H57 132 3.529 0.316 2.192 - 4TET C67 133 3.672 0.003 2.454 - 4TET O7 134 3.561 -0.002 2.395 - 4TET C68 135 3.696 0.109 2.549 - 4TET C69 136 3.586 0.166 2.621 - 4TET C70 137 3.605 0.267 2.713 - 4TET C71 138 3.733 0.320 2.733 - 4TET C72 139 3.749 0.431 2.831 - 4TET C73 140 3.852 0.438 2.931 - 4TET C74 141 3.859 0.543 3.020 - 4TET C75 142 3.766 0.650 3.014 - 4TET O8 143 3.765 0.748 3.106 - 4TET C76 144 3.745 0.883 3.060 - 4TET C77 145 3.666 0.640 2.915 - 4TET C78 146 3.656 0.531 2.828 - 4TET C79 147 3.949 0.327 2.960 - 4TET C80 148 4.083 0.355 2.984 - 4TET C81 149 4.173 0.252 3.013 - 4TET C82 150 4.134 0.117 3.005 - 4TET C83 151 4.000 0.084 2.977 - 4TET C84 152 3.908 0.190 2.959 - 4TET C85 153 3.968 -0.057 2.931 - 4TET N4 154 3.951 -0.060 2.787 - 4TET C86 155 3.838 -0.103 2.999 - 4TET C87 156 3.841 0.272 2.659 - 4TET C88 157 3.823 0.165 2.570 - 4TET H58 158 3.483 0.136 2.607 - 4TET H59 159 3.520 0.308 2.767 - 4TET H60 160 3.926 0.544 3.105 - 4TET H61 161 3.636 0.894 3.070 - 4TET H62 162 3.790 0.889 2.961 - 4TET H63 163 3.794 0.961 3.118 - 4TET H64 164 3.583 0.710 2.916 - 4TET H65 165 3.570 0.523 2.761 - 4TET H66 166 4.113 0.459 2.980 - 4TET H67 167 4.273 0.286 3.037 - 4TET H68 168 4.206 0.037 3.010 - 4TET H69 169 3.805 0.162 2.939 - 4TET H70 170 4.044 -0.122 2.974 - 4TET H71 171 3.859 -0.041 2.747 - 4TET H72 172 3.835 -0.083 3.106 - 4TET H73 173 3.838 -0.213 2.991 - 4TET H74 174 3.754 -0.066 2.939 - 4TET H75 175 3.940 0.316 2.674 - 4TET H76 176 3.916 0.137 2.521 - 5CAP C89 177 3.359 1.195 1.921 - 5CAP O9 178 3.361 1.205 2.064 - 5CAP H77 179 3.305 1.102 1.896 - 5CAP H78 180 3.458 1.188 1.876 - 5CAP H79 181 3.302 1.281 1.888 - 6CAP C90 182 4.359 -0.282 2.724 - 6CAP C91 183 4.241 -0.224 2.642 - 6CAP C92 184 4.163 -0.354 2.588 - 6CAP C93 185 4.296 -0.137 2.532 - 6CAP O10 186 4.156 -0.156 2.743 - 6CAP C94 187 4.035 -0.111 2.699 - 6CAP O11 188 3.997 -0.115 2.587 - 6CAP H80 189 4.327 -0.360 2.793 - 6CAP H81 190 4.407 -0.204 2.784 - 6CAP H82 191 4.429 -0.320 2.650 - 6CAP H83 192 4.235 -0.415 2.533 - 6CAP H84 193 4.071 -0.340 2.530 - 6CAP H85 194 4.131 -0.420 2.669 - 6CAP H86 195 4.375 -0.189 2.477 - 6CAP H87 196 4.216 -0.112 2.463 - 6CAP H88 197 4.341 -0.048 2.576 - 4.35080 4.35080 4.35080 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54000.0 - 197 - 1TET C1 1 3.667 1.030 1.994 - 1TET O1 2 3.568 1.019 1.923 - 1TET C2 3 3.656 1.093 2.131 - 1TET C3 4 3.528 1.101 2.198 - 1TET C4 5 3.519 1.171 2.314 - 1TET C5 6 3.630 1.221 2.380 - 1TET C6 7 3.628 1.284 2.512 - 1TET C7 8 3.715 1.250 2.621 - 1TET C8 9 3.711 1.329 2.735 - 1TET C9 10 3.616 1.434 2.754 - 1TET O2 11 3.593 1.492 2.880 - 1TET C10 12 3.702 1.510 2.961 - 1TET C11 13 3.524 1.452 2.655 - 1TET C12 14 3.534 1.382 2.535 - 1TET C13 15 3.815 1.142 2.617 - 1TET C14 16 3.948 1.157 2.662 - 1TET C15 17 4.029 1.050 2.683 - 1TET C16 18 3.990 0.925 2.641 - 1TET C17 19 3.862 0.904 2.590 - 1TET C18 20 3.772 1.010 2.583 - 1TET C19 21 3.824 0.753 2.574 - 1TET N1 22 3.705 0.746 2.486 - 1TET C20 23 3.796 0.690 2.708 - 1TET C21 24 3.754 1.211 2.318 - 1TET C22 25 3.764 1.151 2.193 - 1TET H1 26 3.440 1.060 2.150 - 1TET H2 27 3.420 1.175 2.359 - 1TET H3 28 3.773 1.293 2.817 - 1TET H4 29 3.790 1.540 2.903 - 1TET H5 30 3.726 1.422 3.021 - 1TET H6 31 3.689 1.595 3.030 - 1TET H7 32 3.457 1.536 2.673 - 1TET H8 33 3.474 1.404 2.446 - 1TET H9 34 3.984 1.254 2.696 - 1TET H10 35 4.129 1.064 2.726 - 1TET H11 36 4.059 0.843 2.656 - 1TET H12 37 3.674 0.996 2.541 - 1TET H13 38 3.913 0.703 2.535 - 1TET H14 39 3.615 0.706 2.509 - 1TET H15 40 3.718 0.740 2.766 - 1TET H16 41 3.891 0.684 2.761 - 1TET H17 42 3.769 0.586 2.693 - 1TET H18 43 3.842 1.248 2.369 - 1TET H19 44 3.862 1.145 2.148 - 2TET C23 45 3.720 0.749 2.350 - 2TET O3 46 3.829 0.741 2.295 - 2TET C24 47 3.599 0.745 2.272 - 2TET C25 48 3.599 0.696 2.137 - 2TET C26 49 3.479 0.685 2.070 - 2TET C27 50 3.352 0.725 2.119 - 2TET C28 51 3.237 0.714 2.031 - 2TET C29 52 3.113 0.659 2.074 - 2TET C30 53 3.003 0.659 1.981 - 2TET C31 54 3.022 0.708 1.855 - 2TET O4 55 2.909 0.718 1.771 - 2TET C32 56 2.885 0.852 1.737 - 2TET C33 57 3.140 0.757 1.813 - 2TET C34 58 3.245 0.766 1.899 - 2TET C35 59 3.095 0.602 2.208 - 2TET C36 60 2.995 0.652 2.288 - 2TET C37 61 2.969 0.589 2.409 - 2TET C38 62 3.052 0.485 2.454 - 2TET C39 63 3.152 0.430 2.375 - 2TET C40 64 3.173 0.489 2.254 - 2TET C41 65 3.236 0.314 2.423 - 2TET N2 66 3.378 0.308 2.369 - 2TET C42 67 3.182 0.181 2.377 - 2TET C43 68 3.349 0.778 2.253 - 2TET C44 69 3.470 0.790 2.320 - 2TET H20 70 3.692 0.658 2.096 - 2TET H21 71 3.476 0.644 1.970 - 2TET H22 72 2.906 0.628 2.021 - 2TET H23 73 2.949 0.889 1.656 - 2TET H24 74 2.905 0.919 1.821 - 2TET H25 75 2.783 0.871 1.705 - 2TET H26 76 3.142 0.803 1.715 - 2TET H27 77 3.334 0.820 1.865 - 2TET H28 78 2.944 0.746 2.266 - 2TET H29 79 2.890 0.630 2.471 - 2TET H30 80 3.034 0.453 2.556 - 2TET H31 81 3.247 0.446 2.187 - 2TET H32 82 3.244 0.315 2.531 - 2TET H33 83 3.405 0.227 2.315 - 2TET H34 84 3.240 0.101 2.422 - 2TET H35 85 3.188 0.170 2.268 - 2TET H36 86 3.077 0.174 2.405 - 2TET H37 87 3.259 0.807 2.306 - 2TET H38 88 3.476 0.834 2.419 - 3TET C45 89 3.479 0.399 2.405 - 3TET O5 90 3.456 0.485 2.491 - 3TET C46 91 3.609 0.381 2.335 - 3TET C47 92 3.724 0.426 2.400 - 3TET C48 93 3.846 0.421 2.342 - 3TET C49 94 3.862 0.374 2.213 - 3TET C50 95 3.997 0.375 2.145 - 3TET C51 96 4.044 0.271 2.067 - 3TET C52 97 4.165 0.284 2.002 - 3TET C53 98 4.240 0.402 2.011 - 3TET O6 99 4.359 0.405 1.948 - 3TET C54 100 4.442 0.517 1.960 - 3TET C55 101 4.194 0.506 2.096 - 3TET C56 102 4.069 0.495 2.158 - 3TET C57 103 3.977 0.141 2.060 - 3TET C58 104 3.969 0.076 1.936 - 3TET C59 105 3.908 -0.046 1.922 - 3TET C60 106 3.855 -0.109 2.034 - 3TET C61 107 3.864 -0.044 2.159 - 3TET C62 108 3.927 0.083 2.171 - 3TET C63 109 3.804 -0.114 2.285 - 3TET N3 110 3.789 -0.020 2.396 - 3TET C64 111 3.902 -0.224 2.330 - 3TET C65 112 3.745 0.334 2.142 - 3TET C66 113 3.620 0.335 2.203 - 3TET H39 114 3.727 0.457 2.504 - 3TET H40 115 3.933 0.459 2.394 - 3TET H41 116 4.205 0.202 1.942 - 3TET H42 117 4.476 0.535 2.063 - 3TET H43 118 4.385 0.606 1.933 - 3TET H44 119 4.536 0.507 1.904 - 3TET H45 120 4.239 0.603 2.111 - 3TET H46 121 4.027 0.579 2.213 - 3TET H47 122 4.015 0.117 1.847 - 3TET H48 123 3.888 -0.080 1.821 - 3TET H49 124 3.808 -0.207 2.024 - 3TET H50 125 3.939 0.141 2.262 - 3TET H51 126 3.710 -0.160 2.253 - 3TET H52 127 3.854 -0.019 2.474 - 3TET H53 128 3.994 -0.174 2.361 - 3TET H54 129 3.925 -0.295 2.250 - 3TET H55 130 3.861 -0.284 2.411 - 3TET H56 131 3.751 0.323 2.033 - 3TET H57 132 3.532 0.317 2.143 - 4TET C67 133 3.671 0.045 2.429 - 4TET O7 134 3.573 0.009 2.366 - 4TET C68 135 3.669 0.131 2.551 - 4TET C69 136 3.551 0.168 2.604 - 4TET C70 137 3.549 0.249 2.721 - 4TET C71 138 3.668 0.298 2.774 - 4TET C72 139 3.662 0.394 2.889 - 4TET C73 140 3.763 0.403 2.993 - 4TET C74 141 3.756 0.509 3.081 - 4TET C75 142 3.650 0.597 3.082 - 4TET O8 143 3.655 0.699 3.177 - 4TET C76 144 3.620 0.832 3.130 - 4TET C77 145 3.551 0.585 2.987 - 4TET C78 146 3.561 0.487 2.891 - 4TET C79 147 3.861 0.296 3.012 - 4TET C80 148 3.992 0.332 3.042 - 4TET C81 149 4.091 0.231 3.048 - 4TET C82 150 4.060 0.098 3.028 - 4TET C83 151 3.928 0.057 3.007 - 4TET C84 152 3.829 0.156 3.001 - 4TET C85 153 3.896 -0.091 2.972 - 4TET N4 154 3.883 -0.111 2.827 - 4TET C86 155 3.772 -0.148 3.033 - 4TET C87 156 3.788 0.267 2.707 - 4TET C88 157 3.785 0.177 2.602 - 4TET H58 158 3.460 0.118 2.577 - 4TET H59 159 3.449 0.260 2.761 - 4TET H60 160 3.830 0.517 3.160 - 4TET H61 161 3.660 0.851 3.030 - 4TET H62 162 3.657 0.915 3.191 - 4TET H63 163 3.511 0.843 3.128 - 4TET H64 164 3.461 0.647 2.986 - 4TET H65 165 3.496 0.493 2.804 - 4TET H66 166 4.025 0.434 3.058 - 4TET H67 167 4.197 0.254 3.054 - 4TET H68 168 4.141 0.025 3.027 - 4TET H69 169 3.727 0.128 2.977 - 4TET H70 170 3.977 -0.156 3.008 - 4TET H71 171 3.799 -0.090 2.774 - 4TET H72 172 3.764 -0.126 3.140 - 4TET H73 173 3.772 -0.255 3.017 - 4TET H74 174 3.685 -0.098 2.989 - 4TET H75 175 3.885 0.308 2.735 - 4TET H76 176 3.883 0.157 2.561 - 5CAP C89 177 3.806 0.916 1.844 - 5CAP O9 178 3.794 1.002 1.953 - 5CAP H77 179 3.893 0.851 1.862 - 5CAP H78 180 3.819 0.970 1.750 - 5CAP H79 181 3.718 0.852 1.834 - 6CAP C90 182 4.203 0.053 2.662 - 6CAP C91 183 4.229 -0.089 2.714 - 6CAP C92 184 4.352 -0.098 2.800 - 6CAP C93 185 4.252 -0.198 2.600 - 6CAP O10 186 4.119 -0.124 2.798 - 6CAP C94 187 3.990 -0.113 2.745 - 6CAP O11 188 3.957 -0.125 2.628 - 6CAP H80 189 4.294 0.080 2.609 - 6CAP H81 190 4.173 0.126 2.738 - 6CAP H82 191 4.123 0.054 2.588 - 6CAP H83 192 4.355 -0.024 2.878 - 6CAP H84 193 4.441 -0.082 2.736 - 6CAP H85 194 4.363 -0.199 2.842 - 6CAP H86 195 4.249 -0.298 2.644 - 6CAP H87 196 4.184 -0.181 2.517 - 6CAP H88 197 4.353 -0.198 2.559 - 4.34574 4.34574 4.34574 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76000.0 - 197 - 1TET C1 1 3.479 1.123 2.160 - 1TET O1 2 3.361 1.126 2.192 - 1TET C2 3 3.573 1.179 2.256 - 1TET C3 4 3.703 1.214 2.228 - 1TET C4 5 3.787 1.283 2.327 - 1TET C5 6 3.739 1.300 2.461 - 1TET C6 7 3.824 1.349 2.575 - 1TET C7 8 3.835 1.272 2.695 - 1TET C8 9 3.903 1.325 2.804 - 1TET C9 10 3.956 1.452 2.801 - 1TET O2 11 4.032 1.506 2.901 - 1TET C10 12 4.164 1.554 2.861 - 1TET C11 13 3.939 1.531 2.687 - 1TET C12 14 3.874 1.480 2.570 - 1TET C13 15 3.784 1.132 2.712 - 1TET C14 16 3.697 1.097 2.823 - 1TET C15 17 3.651 0.961 2.827 - 1TET C16 18 3.691 0.869 2.738 - 1TET C17 19 3.774 0.906 2.626 - 1TET C18 20 3.821 1.039 2.617 - 1TET C19 21 3.820 0.808 2.526 - 1TET N1 22 3.711 0.776 2.446 - 1TET C20 23 3.896 0.690 2.585 - 1TET C21 24 3.609 1.261 2.483 - 1TET C22 25 3.525 1.203 2.385 - 1TET H1 26 3.745 1.185 2.132 - 1TET H2 27 3.890 1.306 2.303 - 1TET H3 28 3.929 1.263 2.890 - 1TET H4 29 4.198 1.487 2.783 - 1TET H5 30 4.241 1.547 2.940 - 1TET H6 31 4.159 1.653 2.816 - 1TET H7 32 3.976 1.633 2.690 - 1TET H8 33 3.873 1.539 2.479 - 1TET H9 34 3.664 1.173 2.893 - 1TET H10 35 3.591 0.935 2.914 - 1TET H11 36 3.671 0.762 2.735 - 1TET H12 37 3.881 1.066 2.532 - 1TET H13 38 3.890 0.864 2.460 - 1TET H14 39 3.636 0.723 2.490 - 1TET H15 40 3.943 0.630 2.507 - 1TET H16 41 3.835 0.617 2.640 - 1TET H17 42 3.972 0.721 2.657 - 1TET H18 43 3.569 1.281 2.582 - 1TET H19 44 3.425 1.178 2.422 - 2TET C23 45 3.708 0.764 2.306 - 2TET O3 46 3.810 0.775 2.240 - 2TET C24 47 3.585 0.727 2.231 - 2TET C25 48 3.461 0.776 2.278 - 2TET C26 49 3.342 0.755 2.204 - 2TET C27 50 3.350 0.680 2.087 - 2TET C28 51 3.230 0.646 2.007 - 2TET C29 52 3.100 0.613 2.059 - 2TET C30 53 2.991 0.606 1.971 - 2TET C31 54 3.009 0.627 1.832 - 2TET O4 55 2.907 0.631 1.735 - 2TET C32 56 2.768 0.611 1.771 - 2TET C33 57 3.140 0.646 1.783 - 2TET C34 58 3.247 0.659 1.869 - 2TET C35 59 3.076 0.575 2.195 - 2TET C36 60 2.968 0.626 2.267 - 2TET C37 61 2.943 0.577 2.400 - 2TET C38 62 3.018 0.482 2.455 - 2TET C39 63 3.126 0.424 2.390 - 2TET C40 64 3.156 0.483 2.263 - 2TET C41 65 3.231 0.347 2.469 - 2TET N2 66 3.358 0.327 2.391 - 2TET C42 67 3.178 0.207 2.517 - 2TET C43 68 3.477 0.636 2.037 - 2TET C44 69 3.590 0.660 2.112 - 2TET H20 70 3.451 0.833 2.370 - 2TET H21 71 3.248 0.795 2.241 - 2TET H22 72 2.892 0.581 2.006 - 2TET H23 73 2.740 0.662 1.864 - 2TET H24 74 2.753 0.503 1.771 - 2TET H25 75 2.702 0.659 1.697 - 2TET H26 76 3.158 0.665 1.678 - 2TET H27 77 3.342 0.691 1.827 - 2TET H28 78 2.896 0.696 2.228 - 2TET H29 79 2.860 0.619 2.455 - 2TET H30 80 3.000 0.455 2.559 - 2TET H31 81 3.242 0.452 2.205 - 2TET H32 82 3.252 0.407 2.557 - 2TET H33 83 3.360 0.273 2.305 - 2TET H34 84 3.116 0.221 2.605 - 2TET H35 85 3.257 0.134 2.539 - 2TET H36 86 3.118 0.167 2.435 - 2TET H37 87 3.485 0.571 1.950 - 2TET H38 88 3.689 0.640 2.073 - 3TET C45 89 3.471 0.397 2.425 - 3TET O5 90 3.480 0.476 2.514 - 3TET C46 91 3.594 0.372 2.344 - 3TET C47 92 3.716 0.406 2.397 - 3TET C48 93 3.834 0.408 2.322 - 3TET C49 94 3.835 0.368 2.192 - 3TET C50 95 3.958 0.376 2.108 - 3TET C51 96 3.991 0.279 2.006 - 3TET C52 97 4.093 0.303 1.918 - 3TET C53 98 4.174 0.414 1.926 - 3TET O6 99 4.293 0.417 1.854 - 3TET C54 100 4.354 0.541 1.826 - 3TET C55 101 4.145 0.507 2.024 - 3TET C56 102 4.040 0.487 2.116 - 3TET C57 103 3.922 0.147 2.008 - 3TET C58 104 3.887 0.088 1.889 - 3TET C59 105 3.813 -0.029 1.887 - 3TET C60 106 3.794 -0.100 2.004 - 3TET C61 107 3.839 -0.050 2.128 - 3TET C62 108 3.906 0.074 2.128 - 3TET C63 109 3.795 -0.118 2.248 - 3TET N3 110 3.788 -0.035 2.372 - 3TET C64 111 3.902 -0.220 2.280 - 3TET C65 112 3.712 0.321 2.137 - 3TET C66 113 3.597 0.335 2.210 - 3TET H39 114 3.728 0.423 2.504 - 3TET H40 115 3.925 0.440 2.372 - 3TET H41 116 4.126 0.227 1.850 - 3TET H42 117 4.276 0.613 1.800 - 3TET H43 118 4.421 0.534 1.739 - 3TET H44 119 4.413 0.581 1.910 - 3TET H45 120 4.209 0.593 2.040 - 3TET H46 121 4.026 0.560 2.196 - 3TET H47 122 3.889 0.143 1.794 - 3TET H48 123 3.769 -0.067 1.795 - 3TET H49 124 3.741 -0.194 2.000 - 3TET H50 125 3.941 0.118 2.222 - 3TET H51 126 3.702 -0.170 2.225 - 3TET H52 127 3.854 0.042 2.370 - 3TET H53 128 3.887 -0.295 2.202 - 3TET H54 129 3.886 -0.270 2.376 - 3TET H55 130 4.005 -0.185 2.276 - 3TET H56 131 3.709 0.287 2.035 - 3TET H57 132 3.501 0.314 2.162 - 4TET C67 133 3.685 -0.029 2.462 - 4TET O7 134 3.589 -0.104 2.451 - 4TET C68 135 3.688 0.072 2.571 - 4TET C69 136 3.565 0.106 2.634 - 4TET C70 137 3.558 0.203 2.729 - 4TET C71 138 3.672 0.286 2.755 - 4TET C72 139 3.663 0.392 2.851 - 4TET C73 140 3.770 0.421 2.943 - 4TET C74 141 3.763 0.537 3.022 - 4TET C75 142 3.655 0.626 3.004 - 4TET O8 143 3.642 0.740 3.083 - 4TET C76 144 3.706 0.744 3.212 - 4TET C77 145 3.559 0.595 2.907 - 4TET C78 146 3.562 0.483 2.831 - 4TET C79 147 3.887 0.332 2.966 - 4TET C80 148 4.015 0.384 2.961 - 4TET C81 149 4.129 0.299 2.976 - 4TET C82 150 4.111 0.165 2.990 - 4TET C83 151 3.987 0.113 2.996 - 4TET C84 152 3.875 0.193 2.983 - 4TET C85 153 3.979 -0.033 3.010 - 4TET N4 154 3.914 -0.092 2.890 - 4TET C86 155 3.901 -0.077 3.143 - 4TET C87 156 3.794 0.256 2.692 - 4TET C88 157 3.806 0.148 2.606 - 4TET H58 158 3.479 0.041 2.621 - 4TET H59 159 3.461 0.223 2.776 - 4TET H60 160 3.841 0.560 3.094 - 4TET H61 161 3.656 0.815 3.277 - 4TET H62 162 3.813 0.767 3.208 - 4TET H63 163 3.701 0.644 3.255 - 4TET H64 164 3.474 0.662 2.898 - 4TET H65 165 3.477 0.468 2.765 - 4TET H66 166 4.035 0.492 2.955 - 4TET H67 167 4.229 0.343 2.973 - 4TET H68 168 4.195 0.096 2.993 - 4TET H69 169 3.777 0.148 2.973 - 4TET H70 170 4.072 -0.090 3.021 - 4TET H71 171 3.819 -0.056 2.874 - 4TET H72 172 3.794 -0.051 3.139 - 4TET H73 173 3.950 -0.024 3.224 - 4TET H74 174 3.903 -0.186 3.152 - 4TET H75 175 3.878 0.321 2.714 - 4TET H76 176 3.903 0.135 2.558 - 5CAP C89 177 3.426 1.049 1.949 - 5CAP O9 178 3.531 1.073 2.044 - 5CAP H77 179 3.471 1.022 1.853 - 5CAP H78 180 3.369 1.142 1.938 - 5CAP H79 181 3.355 0.968 1.965 - 6CAP C90 182 4.353 -0.103 2.739 - 6CAP C91 183 4.210 -0.109 2.679 - 6CAP C92 184 4.200 -0.244 2.609 - 6CAP C93 185 4.195 0.013 2.582 - 6CAP O10 186 4.122 -0.097 2.786 - 6CAP C94 187 3.986 -0.102 2.776 - 6CAP O11 188 3.923 -0.132 2.680 - 6CAP H80 189 4.373 -0.008 2.789 - 6CAP H81 190 4.427 -0.117 2.661 - 6CAP H82 191 4.375 -0.176 2.817 - 6CAP H83 192 4.282 -0.252 2.537 - 6CAP H84 193 4.109 -0.250 2.549 - 6CAP H85 194 4.207 -0.323 2.685 - 6CAP H86 195 4.225 0.103 2.635 - 6CAP H87 196 4.255 -0.006 2.493 - 6CAP H88 197 4.093 0.012 2.543 - 4.35514 4.35514 4.35514 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92000.0 - 197 - 1TET C1 1 3.248 1.133 2.355 - 1TET O1 2 3.161 1.099 2.437 - 1TET C2 3 3.361 1.220 2.396 - 1TET C3 4 3.448 1.289 2.315 - 1TET C4 5 3.558 1.356 2.369 - 1TET C5 6 3.589 1.353 2.506 - 1TET C6 7 3.714 1.405 2.563 - 1TET C7 8 3.802 1.319 2.628 - 1TET C8 9 3.920 1.372 2.687 - 1TET C9 10 3.968 1.503 2.661 - 1TET O2 11 4.088 1.542 2.705 - 1TET C10 12 4.169 1.632 2.620 - 1TET C11 13 3.877 1.585 2.591 - 1TET C12 14 3.746 1.538 2.554 - 1TET C13 15 3.788 1.172 2.633 - 1TET C14 16 3.738 1.112 2.751 - 1TET C15 17 3.732 0.975 2.762 - 1TET C16 18 3.769 0.894 2.649 - 1TET C17 19 3.820 0.959 2.528 - 1TET C18 20 3.823 1.099 2.524 - 1TET C19 21 3.867 0.872 2.409 - 1TET N1 22 3.757 0.780 2.379 - 1TET C20 23 3.987 0.793 2.444 - 1TET C21 24 3.485 1.306 2.588 - 1TET C22 25 3.378 1.232 2.539 - 1TET H1 26 3.426 1.294 2.208 - 1TET H2 27 3.626 1.414 2.307 - 1TET H3 28 3.983 1.297 2.735 - 1TET H4 29 4.146 1.605 2.517 - 1TET H5 30 4.272 1.598 2.634 - 1TET H6 31 4.152 1.738 2.638 - 1TET H7 32 3.910 1.687 2.570 - 1TET H8 33 3.679 1.606 2.503 - 1TET H9 34 3.692 1.179 2.823 - 1TET H10 35 3.701 0.928 2.855 - 1TET H11 36 3.767 0.785 2.647 - 1TET H12 37 3.854 1.145 2.430 - 1TET H13 38 3.894 0.940 2.329 - 1TET H14 39 3.688 0.754 2.448 - 1TET H15 40 4.017 0.729 2.362 - 1TET H16 41 3.962 0.727 2.528 - 1TET H17 42 4.067 0.860 2.475 - 1TET H18 43 3.497 1.316 2.695 - 1TET H19 44 3.309 1.190 2.610 - 2TET C23 45 3.726 0.752 2.239 - 2TET O3 46 3.810 0.776 2.154 - 2TET C24 47 3.592 0.710 2.194 - 2TET C25 48 3.482 0.757 2.262 - 2TET C26 49 3.352 0.742 2.213 - 2TET C27 50 3.325 0.665 2.104 - 2TET C28 51 3.184 0.659 2.061 - 2TET C29 52 3.065 0.629 2.134 - 2TET C30 53 2.948 0.622 2.064 - 2TET C31 54 2.936 0.640 1.929 - 2TET O4 55 2.809 0.623 1.872 - 2TET C32 56 2.791 0.636 1.730 - 2TET C33 57 3.045 0.679 1.858 - 2TET C34 58 3.163 0.677 1.920 - 2TET C35 59 3.073 0.604 2.281 - 2TET C36 60 2.997 0.683 2.370 - 2TET C37 61 3.002 0.650 2.509 - 2TET C38 62 3.087 0.551 2.558 - 2TET C39 63 3.169 0.481 2.471 - 2TET C40 64 3.162 0.505 2.329 - 2TET C41 65 3.261 0.377 2.525 - 2TET N2 66 3.385 0.358 2.445 - 2TET C42 67 3.196 0.237 2.522 - 2TET C43 68 3.439 0.624 2.028 - 2TET C44 69 3.569 0.640 2.074 - 2TET H20 70 3.495 0.818 2.351 - 2TET H21 71 3.269 0.787 2.268 - 2TET H22 72 2.858 0.603 2.120 - 2TET H23 73 2.864 0.570 1.683 - 2TET H24 74 2.812 0.737 1.692 - 2TET H25 75 2.694 0.600 1.695 - 2TET H26 76 3.037 0.712 1.756 - 2TET H27 77 3.253 0.696 1.861 - 2TET H28 78 2.932 0.761 2.329 - 2TET H29 79 2.936 0.712 2.568 - 2TET H30 80 3.096 0.523 2.663 - 2TET H31 81 3.223 0.438 2.268 - 2TET H32 82 3.293 0.400 2.627 - 2TET H33 83 3.397 0.276 2.386 - 2TET H34 84 3.100 0.233 2.573 - 2TET H35 85 3.259 0.160 2.568 - 2TET H36 86 3.186 0.207 2.416 - 2TET H37 87 3.420 0.569 1.936 - 2TET H38 88 3.652 0.603 2.016 - 3TET C45 89 3.498 0.439 2.460 - 3TET O5 90 3.499 0.533 2.538 - 3TET C46 91 3.614 0.420 2.373 - 3TET C47 92 3.745 0.462 2.422 - 3TET C48 93 3.859 0.444 2.346 - 3TET C49 94 3.854 0.386 2.217 - 3TET C50 95 3.983 0.363 2.139 - 3TET C51 96 3.994 0.253 2.044 - 3TET C52 97 4.109 0.234 1.970 - 3TET C53 98 4.222 0.311 1.989 - 3TET O6 99 4.339 0.287 1.913 - 3TET C54 100 4.415 0.397 1.866 - 3TET C55 101 4.217 0.415 2.081 - 3TET C56 102 4.094 0.448 2.151 - 3TET C57 103 3.891 0.143 2.031 - 3TET C58 104 3.847 0.101 1.902 - 3TET C59 105 3.755 -0.005 1.892 - 3TET C60 106 3.722 -0.078 2.006 - 3TET C61 107 3.769 -0.043 2.131 - 3TET C62 108 3.852 0.067 2.140 - 3TET C63 109 3.730 -0.123 2.255 - 3TET N3 110 3.750 -0.043 2.379 - 3TET C64 111 3.816 -0.256 2.266 - 3TET C65 112 3.731 0.349 2.169 - 3TET C66 113 3.612 0.373 2.243 - 3TET H39 114 3.749 0.495 2.526 - 3TET H40 115 3.956 0.465 2.390 - 3TET H41 116 4.109 0.152 1.900 - 3TET H42 117 4.365 0.488 1.903 - 3TET H43 118 4.432 0.400 1.758 - 3TET H44 119 4.514 0.403 1.912 - 3TET H45 120 4.302 0.481 2.099 - 3TET H46 121 4.077 0.534 2.213 - 3TET H47 122 3.865 0.156 1.811 - 3TET H48 123 3.705 -0.030 1.799 - 3TET H49 124 3.665 -0.170 2.006 - 3TET H50 125 3.895 0.104 2.232 - 3TET H51 126 3.625 -0.153 2.248 - 3TET H52 127 3.817 -0.066 2.451 - 3TET H53 128 3.790 -0.321 2.350 - 3TET H54 129 3.921 -0.228 2.278 - 3TET H55 130 3.824 -0.307 2.170 - 3TET H56 131 3.726 0.313 2.066 - 3TET H57 132 3.522 0.336 2.195 - 4TET C67 133 3.663 0.055 2.417 - 4TET O7 134 3.558 0.067 2.357 - 4TET C68 135 3.694 0.136 2.534 - 4TET C69 136 3.595 0.172 2.622 - 4TET C70 137 3.624 0.262 2.729 - 4TET C71 138 3.761 0.303 2.747 - 4TET C72 139 3.782 0.412 2.843 - 4TET C73 140 3.896 0.422 2.926 - 4TET C74 141 3.907 0.536 3.009 - 4TET C75 142 3.813 0.643 3.007 - 4TET O8 143 3.819 0.750 3.094 - 4TET C76 144 3.906 0.745 3.205 - 4TET C77 145 3.702 0.625 2.929 - 4TET C78 146 3.689 0.516 2.841 - 4TET C79 147 4.001 0.323 2.951 - 4TET C80 148 4.132 0.365 2.957 - 4TET C81 149 4.232 0.269 2.979 - 4TET C82 150 4.200 0.135 2.992 - 4TET C83 151 4.067 0.096 2.974 - 4TET C84 152 3.969 0.188 2.964 - 4TET C85 153 4.031 -0.049 2.969 - 4TET N4 154 3.946 -0.076 2.851 - 4TET C86 155 3.953 -0.093 3.093 - 4TET C87 156 3.863 0.248 2.668 - 4TET C88 157 3.826 0.172 2.560 - 4TET H58 158 3.496 0.130 2.607 - 4TET H59 159 3.546 0.299 2.792 - 4TET H60 160 3.981 0.539 3.089 - 4TET H61 161 3.885 0.663 3.273 - 4TET H62 162 3.888 0.830 3.272 - 4TET H63 163 4.013 0.740 3.177 - 4TET H64 164 3.620 0.696 2.937 - 4TET H65 165 3.598 0.517 2.781 - 4TET H66 166 4.150 0.470 2.939 - 4TET H67 167 4.335 0.300 2.969 - 4TET H68 168 4.278 0.060 2.998 - 4TET H69 169 3.867 0.153 2.945 - 4TET H70 170 4.125 -0.104 2.967 - 4TET H71 171 3.863 -0.021 2.828 - 4TET H72 172 3.924 -0.199 3.083 - 4TET H73 173 3.867 -0.035 3.127 - 4TET H74 174 4.031 -0.095 3.170 - 4TET H75 175 3.968 0.273 2.682 - 4TET H76 176 3.903 0.141 2.488 - 5CAP C89 177 3.126 1.042 2.167 - 5CAP O9 178 3.249 1.095 2.224 - 5CAP H77 179 3.137 1.007 2.064 - 5CAP H78 180 3.047 1.118 2.166 - 5CAP H79 181 3.082 0.960 2.224 - 6CAP C90 182 4.290 -0.365 2.708 - 6CAP C91 183 4.179 -0.284 2.646 - 6CAP C92 184 4.079 -0.374 2.565 - 6CAP C93 185 4.243 -0.182 2.555 - 6CAP O10 186 4.117 -0.221 2.760 - 6CAP C94 187 4.004 -0.137 2.739 - 6CAP O11 188 3.953 -0.114 2.633 - 6CAP H80 189 4.346 -0.422 2.634 - 6CAP H81 190 4.247 -0.434 2.781 - 6CAP H82 191 4.357 -0.302 2.766 - 6CAP H83 192 4.137 -0.448 2.507 - 6CAP H84 193 4.018 -0.309 2.502 - 6CAP H85 194 4.023 -0.423 2.645 - 6CAP H86 195 4.325 -0.217 2.492 - 6CAP H87 196 4.171 -0.139 2.484 - 6CAP H88 197 4.282 -0.096 2.610 - 4.34215 4.34215 4.34215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94000.0 - 197 - 1TET C1 1 4.118 0.820 2.907 - 1TET O1 2 4.222 0.756 2.928 - 1TET C2 3 4.128 0.912 2.789 - 1TET C3 4 4.233 0.905 2.693 - 1TET C4 5 4.232 0.989 2.582 - 1TET C5 6 4.137 1.091 2.571 - 1TET C6 7 4.145 1.192 2.461 - 1TET C7 8 4.035 1.224 2.378 - 1TET C8 9 4.048 1.321 2.285 - 1TET C9 10 4.170 1.388 2.257 - 1TET O2 11 4.193 1.475 2.151 - 1TET C10 12 4.093 1.491 2.052 - 1TET C11 13 4.279 1.352 2.341 - 1TET C12 14 4.269 1.256 2.442 - 1TET C13 15 3.898 1.169 2.393 - 1TET C14 16 3.782 1.249 2.425 - 1TET C15 17 3.661 1.187 2.460 - 1TET C16 18 3.655 1.043 2.466 - 1TET C17 19 3.765 0.967 2.430 - 1TET C18 20 3.883 1.028 2.400 - 1TET C19 21 3.767 0.813 2.447 - 1TET N1 22 3.645 0.752 2.390 - 1TET C20 23 3.776 0.789 2.599 - 1TET C21 24 4.037 1.103 2.668 - 1TET C22 25 4.030 1.016 2.774 - 1TET H1 26 4.309 0.829 2.712 - 1TET H2 27 4.312 0.975 2.511 - 1TET H3 28 3.964 1.349 2.223 - 1TET H4 29 4.006 1.549 2.086 - 1TET H5 30 4.056 1.395 2.015 - 1TET H6 31 4.134 1.551 1.971 - 1TET H7 32 4.377 1.397 2.332 - 1TET H8 33 4.350 1.246 2.514 - 1TET H9 34 3.790 1.358 2.431 - 1TET H10 35 3.574 1.244 2.492 - 1TET H11 36 3.564 0.996 2.500 - 1TET H12 37 3.974 0.969 2.383 - 1TET H13 38 3.852 0.765 2.396 - 1TET H14 39 3.578 0.708 2.454 - 1TET H15 40 3.700 0.846 2.651 - 1TET H16 41 3.871 0.817 2.646 - 1TET H17 42 3.753 0.686 2.628 - 1TET H18 43 3.955 1.175 2.665 - 1TET H19 44 3.948 1.019 2.846 - 2TET C23 45 3.623 0.730 2.256 - 2TET O3 46 3.711 0.766 2.178 - 2TET C24 47 3.490 0.688 2.199 - 2TET C25 48 3.478 0.640 2.068 - 2TET C26 49 3.348 0.595 2.028 - 2TET C27 50 3.239 0.609 2.106 - 2TET C28 51 3.104 0.572 2.053 - 2TET C29 52 3.000 0.517 2.131 - 2TET C30 53 2.876 0.499 2.067 - 2TET C31 54 2.853 0.532 1.937 - 2TET O4 55 2.731 0.504 1.890 - 2TET C32 56 2.722 0.435 1.769 - 2TET C33 57 2.955 0.580 1.857 - 2TET C34 58 3.083 0.608 1.920 - 2TET C35 59 3.011 0.466 2.272 - 2TET C36 60 2.910 0.494 2.365 - 2TET C37 61 2.924 0.443 2.496 - 2TET C38 62 3.030 0.366 2.538 - 2TET C39 63 3.133 0.337 2.447 - 2TET C40 64 3.116 0.383 2.314 - 2TET C41 65 3.256 0.267 2.495 - 2TET N2 66 3.375 0.307 2.417 - 2TET C42 67 3.248 0.116 2.480 - 2TET C43 68 3.255 0.666 2.234 - 2TET C44 69 3.377 0.709 2.277 - 2TET H20 70 3.572 0.629 2.013 - 2TET H21 71 3.336 0.540 1.934 - 2TET H22 72 2.792 0.461 2.126 - 2TET H23 73 2.629 0.453 1.713 - 2TET H24 74 2.732 0.328 1.790 - 2TET H25 75 2.806 0.455 1.703 - 2TET H26 76 2.928 0.626 1.763 - 2TET H27 77 3.152 0.663 1.856 - 2TET H28 78 2.838 0.572 2.346 - 2TET H29 79 2.858 0.471 2.577 - 2TET H30 80 3.040 0.339 2.643 - 2TET H31 81 3.199 0.360 2.249 - 2TET H32 82 3.277 0.289 2.601 - 2TET H33 83 3.404 0.242 2.343 - 2TET H34 84 3.162 0.081 2.538 - 2TET H35 85 3.343 0.066 2.505 - 2TET H36 86 3.227 0.097 2.374 - 2TET H37 87 3.165 0.680 2.293 - 2TET H38 88 3.378 0.753 2.377 - 3TET C45 89 3.478 0.395 2.450 - 3TET O5 90 3.473 0.465 2.548 - 3TET C46 91 3.598 0.390 2.371 - 3TET C47 92 3.723 0.446 2.417 - 3TET C48 93 3.831 0.456 2.326 - 3TET C49 94 3.819 0.417 2.194 - 3TET C50 95 3.931 0.436 2.099 - 3TET C51 96 3.971 0.330 2.017 - 3TET C52 97 4.066 0.348 1.913 - 3TET C53 98 4.120 0.475 1.897 - 3TET O6 99 4.214 0.478 1.792 - 3TET C54 100 4.267 0.614 1.761 - 3TET C55 101 4.071 0.581 1.973 - 3TET C56 102 3.985 0.566 2.082 - 3TET C57 103 3.930 0.190 2.029 - 3TET C58 104 3.872 0.123 1.915 - 3TET C59 105 3.826 -0.010 1.929 - 3TET C60 106 3.846 -0.077 2.045 - 3TET C61 107 3.908 -0.018 2.151 - 3TET C62 108 3.952 0.118 2.147 - 3TET C63 109 3.930 -0.089 2.285 - 3TET N3 110 3.849 -0.023 2.387 - 3TET C64 111 4.073 -0.096 2.331 - 3TET C65 112 3.701 0.355 2.150 - 3TET C66 113 3.590 0.347 2.231 - 3TET H39 114 3.742 0.481 2.517 - 3TET H40 115 3.925 0.503 2.356 - 3TET H41 116 4.102 0.272 1.844 - 3TET H42 117 4.205 0.666 1.688 - 3TET H43 118 4.364 0.599 1.713 - 3TET H44 119 4.293 0.673 1.849 - 3TET H45 120 4.100 0.686 1.963 - 3TET H46 121 3.949 0.655 2.132 - 3TET H47 122 3.850 0.187 1.829 - 3TET H48 123 3.775 -0.063 1.850 - 3TET H49 124 3.812 -0.180 2.048 - 3TET H50 125 3.996 0.161 2.236 - 3TET H51 126 3.899 -0.194 2.270 - 3TET H52 127 3.871 0.074 2.411 - 3TET H53 128 4.131 -0.143 2.251 - 3TET H54 129 4.077 -0.166 2.415 - 3TET H55 130 4.113 0.002 2.360 - 3TET H56 131 3.696 0.319 2.047 - 3TET H57 132 3.498 0.309 2.185 - 4TET C67 133 3.756 -0.084 2.463 - 4TET O7 134 3.741 -0.205 2.445 - 4TET C68 135 3.674 -0.012 2.568 - 4TET C69 136 3.587 -0.077 2.658 - 4TET C70 137 3.508 -0.008 2.752 - 4TET C71 138 3.513 0.129 2.758 - 4TET C72 139 3.417 0.213 2.841 - 4TET C73 140 3.450 0.330 2.911 - 4TET C74 141 3.344 0.407 2.972 - 4TET C75 142 3.214 0.360 2.981 - 4TET O8 143 3.112 0.419 3.052 - 4TET C76 144 3.148 0.437 3.195 - 4TET C77 145 3.182 0.243 2.911 - 4TET C78 146 3.282 0.169 2.845 - 4TET C79 147 3.589 0.381 2.928 - 4TET C80 148 3.614 0.514 2.898 - 4TET C81 149 3.747 0.564 2.895 - 4TET C82 150 3.857 0.483 2.922 - 4TET C83 151 3.833 0.344 2.947 - 4TET C84 152 3.699 0.298 2.957 - 4TET C85 153 3.951 0.254 2.960 - 4TET N4 154 3.954 0.189 2.832 - 4TET C86 155 3.941 0.144 3.060 - 4TET C87 156 3.615 0.195 2.680 - 4TET C88 157 3.697 0.124 2.588 - 4TET H58 158 3.571 -0.185 2.650 - 4TET H59 159 3.442 -0.062 2.820 - 4TET H60 160 3.376 0.502 3.015 - 4TET H61 161 3.249 0.474 3.214 - 4TET H62 162 3.138 0.339 3.244 - 4TET H63 163 3.077 0.508 3.236 - 4TET H64 164 3.077 0.217 2.907 - 4TET H65 165 3.248 0.081 2.791 - 4TET H66 166 3.532 0.582 2.879 - 4TET H67 167 3.756 0.671 2.880 - 4TET H68 168 3.958 0.520 2.908 - 4TET H69 169 3.678 0.195 2.980 - 4TET H70 170 4.045 0.307 2.982 - 4TET H71 171 3.867 0.148 2.800 - 4TET H72 172 4.038 0.092 3.066 - 4TET H73 173 3.862 0.076 3.028 - 4TET H74 174 3.909 0.178 3.159 - 4TET H75 175 3.619 0.304 2.690 - 4TET H76 176 3.765 0.181 2.526 - 5CAP C89 177 4.014 0.749 3.107 - 5CAP O9 178 4.015 0.832 2.988 - 5CAP H77 179 4.050 0.648 3.080 - 5CAP H78 180 3.911 0.747 3.142 - 5CAP H79 181 4.090 0.786 3.176 - 6CAP C90 182 4.301 0.216 2.603 - 6CAP C91 183 4.242 0.352 2.649 - 6CAP C92 184 4.179 0.422 2.528 - 6CAP C93 185 4.346 0.451 2.700 - 6CAP O10 186 4.146 0.319 2.748 - 6CAP C94 187 4.044 0.219 2.729 - 6CAP O11 188 4.007 0.174 2.623 - 6CAP H80 189 4.228 0.156 2.549 - 6CAP H81 190 4.340 0.160 2.688 - 6CAP H82 191 4.385 0.233 2.534 - 6CAP H83 192 4.267 0.438 2.465 - 6CAP H84 193 4.130 0.518 2.546 - 6CAP H85 194 4.104 0.359 2.478 - 6CAP H86 195 4.435 0.448 2.636 - 6CAP H87 196 4.303 0.549 2.722 - 6CAP H88 197 4.387 0.411 2.794 - 4.35646 4.35646 4.35646 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102000.0 - 197 - 1TET C1 1 3.564 1.624 2.424 - 1TET O1 2 3.450 1.616 2.388 - 1TET C2 3 3.622 1.523 2.515 - 1TET C3 4 3.562 1.405 2.553 - 1TET C4 5 3.616 1.316 2.645 - 1TET C5 6 3.735 1.350 2.713 - 1TET C6 7 3.775 1.268 2.828 - 1TET C7 8 3.831 1.145 2.803 - 1TET C8 9 3.868 1.062 2.918 - 1TET C9 10 3.842 1.112 3.048 - 1TET O2 11 3.882 1.039 3.160 - 1TET C10 12 3.797 1.043 3.279 - 1TET C11 13 3.780 1.236 3.070 - 1TET C12 14 3.750 1.313 2.959 - 1TET C13 15 3.858 1.088 2.670 - 1TET C14 16 3.962 1.151 2.593 - 1TET C15 17 4.023 1.081 2.494 - 1TET C16 18 3.981 0.952 2.461 - 1TET C17 19 3.875 0.888 2.527 - 1TET C18 20 3.814 0.960 2.637 - 1TET C19 21 3.832 0.754 2.477 - 1TET N1 22 3.713 0.760 2.393 - 1TET C20 23 3.809 0.660 2.593 - 1TET C21 24 3.802 1.476 2.674 - 1TET C22 25 3.743 1.556 2.578 - 1TET H1 26 3.460 1.383 2.522 - 1TET H2 27 3.557 1.230 2.673 - 1TET H3 28 3.925 0.970 2.905 - 1TET H4 29 3.759 0.943 3.300 - 1TET H5 30 3.714 1.114 3.275 - 1TET H6 31 3.861 1.067 3.364 - 1TET H7 32 3.770 1.282 3.167 - 1TET H8 33 3.715 1.416 2.966 - 1TET H9 34 4.003 1.248 2.619 - 1TET H10 35 4.092 1.140 2.434 - 1TET H11 36 4.023 0.907 2.372 - 1TET H12 37 3.736 0.919 2.701 - 1TET H13 38 3.924 0.714 2.432 - 1TET H14 39 3.628 0.725 2.436 - 1TET H15 40 3.834 0.558 2.560 - 1TET H16 41 3.701 0.654 2.611 - 1TET H17 42 3.877 0.682 2.677 - 1TET H18 43 3.893 1.501 2.728 - 1TET H19 44 3.799 1.644 2.546 - 2TET C23 45 3.708 0.755 2.254 - 2TET O3 46 3.816 0.755 2.199 - 2TET C24 47 3.581 0.742 2.186 - 2TET C25 48 3.579 0.672 2.066 - 2TET C26 49 3.460 0.660 2.001 - 2TET C27 50 3.338 0.708 2.054 - 2TET C28 51 3.213 0.701 1.978 - 2TET C29 52 3.085 0.662 2.025 - 2TET C30 53 2.974 0.676 1.937 - 2TET C31 54 2.992 0.717 1.803 - 2TET O4 55 2.873 0.747 1.727 - 2TET C32 56 2.866 0.867 1.648 - 2TET C33 57 3.119 0.752 1.757 - 2TET C34 58 3.224 0.753 1.846 - 2TET C35 59 3.066 0.605 2.165 - 2TET C36 60 2.956 0.649 2.242 - 2TET C37 61 2.924 0.592 2.366 - 2TET C38 62 3.023 0.510 2.422 - 2TET C39 63 3.141 0.478 2.345 - 2TET C40 64 3.154 0.513 2.212 - 2TET C41 65 3.238 0.383 2.419 - 2TET N2 66 3.358 0.356 2.337 - 2TET C42 67 3.175 0.250 2.454 - 2TET C43 68 3.338 0.775 2.178 - 2TET C44 69 3.454 0.795 2.242 - 2TET H20 70 3.666 0.623 2.024 - 2TET H21 71 3.459 0.602 1.909 - 2TET H22 72 2.873 0.652 1.966 - 2TET H23 73 2.912 0.950 1.703 - 2TET H24 74 2.764 0.887 1.613 - 2TET H25 75 2.922 0.859 1.554 - 2TET H26 76 3.123 0.804 1.661 - 2TET H27 77 3.315 0.789 1.801 - 2TET H28 78 2.893 0.727 2.198 - 2TET H29 79 2.831 0.619 2.416 - 2TET H30 80 3.011 0.468 2.522 - 2TET H31 81 3.245 0.485 2.160 - 2TET H32 82 3.270 0.437 2.508 - 2TET H33 83 3.352 0.287 2.262 - 2TET H34 84 3.115 0.265 2.544 - 2TET H35 85 3.249 0.173 2.483 - 2TET H36 86 3.111 0.214 2.372 - 2TET H37 87 3.246 0.814 2.221 - 2TET H38 88 3.449 0.863 2.328 - 3TET C45 89 3.485 0.412 2.357 - 3TET O5 90 3.488 0.501 2.441 - 3TET C46 91 3.594 0.371 2.271 - 3TET C47 92 3.731 0.408 2.313 - 3TET C48 93 3.836 0.369 2.234 - 3TET C49 94 3.818 0.293 2.119 - 3TET C50 95 3.942 0.263 2.041 - 3TET C51 96 3.981 0.136 1.990 - 3TET C52 97 4.091 0.118 1.910 - 3TET C53 98 4.169 0.224 1.869 - 3TET O6 99 4.278 0.198 1.787 - 3TET C54 100 4.290 0.282 1.671 - 3TET C55 101 4.141 0.348 1.926 - 3TET C56 102 4.025 0.370 2.003 - 3TET C57 103 3.912 0.009 2.024 - 3TET C58 104 3.850 -0.061 1.919 - 3TET C59 105 3.773 -0.178 1.947 - 3TET C60 106 3.755 -0.225 2.077 - 3TET C61 107 3.821 -0.160 2.182 - 3TET C62 108 3.892 -0.039 2.155 - 3TET C63 109 3.820 -0.216 2.320 - 3TET N3 110 3.790 -0.110 2.409 - 3TET C64 111 3.952 -0.291 2.348 - 3TET C65 112 3.687 0.259 2.082 - 3TET C66 113 3.576 0.295 2.153 - 3TET H39 114 3.748 0.448 2.413 - 3TET H40 115 3.940 0.388 2.260 - 3TET H41 116 4.125 0.023 1.870 - 3TET H42 117 4.317 0.385 1.697 - 3TET H43 118 4.194 0.287 1.619 - 3TET H44 119 4.371 0.244 1.606 - 3TET H45 120 4.210 0.427 1.896 - 3TET H46 121 4.000 0.468 2.040 - 3TET H47 122 3.857 -0.036 1.814 - 3TET H48 123 3.738 -0.237 1.864 - 3TET H49 124 3.698 -0.315 2.095 - 3TET H50 125 3.947 0.013 2.232 - 3TET H51 126 3.741 -0.289 2.334 - 3TET H52 127 3.874 -0.067 2.449 - 3TET H53 128 3.967 -0.318 2.453 - 3TET H54 129 4.032 -0.224 2.316 - 3TET H55 130 3.967 -0.382 2.290 - 3TET H56 131 3.674 0.210 1.986 - 3TET H57 132 3.475 0.266 2.125 - 4TET C67 133 3.670 -0.060 2.447 - 4TET O7 134 3.565 -0.116 2.411 - 4TET C68 135 3.666 0.058 2.537 - 4TET C69 136 3.548 0.097 2.602 - 4TET C70 137 3.546 0.209 2.687 - 4TET C71 138 3.656 0.296 2.700 - 4TET C72 139 3.653 0.418 2.795 - 4TET C73 140 3.758 0.439 2.893 - 4TET C74 141 3.750 0.553 2.972 - 4TET C75 142 3.642 0.643 2.965 - 4TET O8 143 3.656 0.756 3.043 - 4TET C76 144 3.548 0.852 3.030 - 4TET C77 145 3.537 0.622 2.873 - 4TET C78 146 3.547 0.510 2.790 - 4TET C79 147 3.873 0.348 2.905 - 4TET C80 148 4.004 0.401 2.912 - 4TET C81 149 4.115 0.316 2.918 - 4TET C82 150 4.095 0.177 2.916 - 4TET C83 151 3.970 0.122 2.919 - 4TET C84 152 3.861 0.208 2.918 - 4TET C85 153 3.955 -0.026 2.903 - 4TET N4 154 3.955 -0.056 2.761 - 4TET C86 155 3.834 -0.093 2.968 - 4TET C87 156 3.774 0.256 2.633 - 4TET C88 157 3.779 0.140 2.551 - 4TET H58 158 3.467 0.025 2.593 - 4TET H59 159 3.460 0.228 2.750 - 4TET H60 160 3.827 0.570 3.046 - 4TET H61 161 3.550 0.890 2.927 - 4TET H62 162 3.558 0.938 3.096 - 4TET H63 163 3.452 0.804 3.050 - 4TET H64 164 3.455 0.692 2.865 - 4TET H65 165 3.471 0.490 2.714 - 4TET H66 166 4.028 0.506 2.909 - 4TET H67 167 4.211 0.367 2.921 - 4TET H68 168 4.189 0.125 2.908 - 4TET H69 169 3.763 0.161 2.919 - 4TET H70 170 4.044 -0.069 2.952 - 4TET H71 171 3.880 -0.021 2.703 - 4TET H72 172 3.738 -0.064 2.923 - 4TET H73 173 3.822 -0.063 3.072 - 4TET H74 174 3.846 -0.202 2.967 - 4TET H75 175 3.858 0.324 2.637 - 4TET H76 176 3.873 0.131 2.498 - 5CAP C89 177 3.595 1.822 2.293 - 5CAP O9 178 3.649 1.716 2.369 - 5CAP H77 179 3.670 1.884 2.242 - 5CAP H78 180 3.536 1.880 2.365 - 5CAP H79 181 3.525 1.790 2.215 - 6CAP C90 182 4.251 -0.262 2.537 - 6CAP C91 183 4.291 -0.171 2.662 - 6CAP C92 184 4.358 -0.035 2.622 - 6CAP C93 185 4.396 -0.244 2.756 - 6CAP O10 186 4.181 -0.137 2.747 - 6CAP C94 187 4.065 -0.087 2.689 - 6CAP O11 188 4.041 -0.074 2.566 - 6CAP H80 189 4.341 -0.318 2.510 - 6CAP H81 190 4.232 -0.199 2.450 - 6CAP H82 191 4.166 -0.329 2.555 - 6CAP H83 192 4.460 -0.058 2.589 - 6CAP H84 193 4.365 0.024 2.714 - 6CAP H85 194 4.306 0.025 2.547 - 6CAP H86 195 4.350 -0.322 2.817 - 6CAP H87 196 4.470 -0.290 2.689 - 6CAP H88 197 4.449 -0.174 2.822 - 4.35224 4.35224 4.35224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106000.0 - 197 - 1TET C1 1 3.620 1.046 2.056 - 1TET O1 2 3.507 1.029 2.013 - 1TET C2 3 3.630 1.112 2.194 - 1TET C3 4 3.524 1.131 2.285 - 1TET C4 5 3.545 1.190 2.409 - 1TET C5 6 3.673 1.238 2.446 - 1TET C6 7 3.681 1.304 2.576 - 1TET C7 8 3.766 1.243 2.681 - 1TET C8 9 3.763 1.310 2.804 - 1TET C9 10 3.694 1.428 2.826 - 1TET O2 11 3.697 1.483 2.953 - 1TET C10 12 3.687 1.630 2.971 - 1TET C11 13 3.623 1.484 2.721 - 1TET C12 14 3.618 1.420 2.598 - 1TET C13 15 3.853 1.128 2.661 - 1TET C14 16 3.991 1.149 2.649 - 1TET C15 17 4.073 1.039 2.626 - 1TET C16 18 4.024 0.906 2.622 - 1TET C17 19 3.889 0.880 2.629 - 1TET C18 20 3.811 0.994 2.649 - 1TET C19 21 3.831 0.747 2.602 - 1TET N1 22 3.720 0.755 2.513 - 1TET C20 23 3.790 0.672 2.731 - 1TET C21 24 3.776 1.219 2.356 - 1TET C22 25 3.760 1.160 2.228 - 1TET H1 26 3.425 1.101 2.256 - 1TET H2 27 3.456 1.204 2.469 - 1TET H3 28 3.814 1.266 2.889 - 1TET H4 29 3.735 1.660 3.065 - 1TET H5 30 3.584 1.666 2.986 - 1TET H6 31 3.728 1.686 2.888 - 1TET H7 32 3.574 1.580 2.734 - 1TET H8 33 3.564 1.463 2.514 - 1TET H9 34 4.025 1.252 2.652 - 1TET H10 35 4.178 1.064 2.614 - 1TET H11 36 4.085 0.817 2.613 - 1TET H12 37 3.705 0.973 2.669 - 1TET H13 38 3.912 0.687 2.557 - 1TET H14 39 3.623 0.764 2.543 - 1TET H15 40 3.748 0.744 2.801 - 1TET H16 41 3.884 0.637 2.777 - 1TET H17 42 3.720 0.593 2.707 - 1TET H18 43 3.869 1.263 2.391 - 1TET H19 44 3.848 1.158 2.165 - 2TET C23 45 3.732 0.754 2.380 - 2TET O3 46 3.841 0.741 2.326 - 2TET C24 47 3.606 0.743 2.298 - 2TET C25 48 3.483 0.786 2.340 - 2TET C26 49 3.373 0.777 2.252 - 2TET C27 50 3.380 0.737 2.121 - 2TET C28 51 3.260 0.735 2.036 - 2TET C29 52 3.135 0.681 2.068 - 2TET C30 53 3.026 0.679 1.976 - 2TET C31 54 3.046 0.720 1.847 - 2TET O4 55 2.938 0.718 1.763 - 2TET C32 56 2.937 0.815 1.656 - 2TET C33 57 3.168 0.776 1.811 - 2TET C34 58 3.277 0.783 1.906 - 2TET C35 59 3.105 0.630 2.199 - 2TET C36 60 3.010 0.687 2.280 - 2TET C37 61 2.971 0.635 2.406 - 2TET C38 62 3.035 0.520 2.450 - 2TET C39 63 3.137 0.457 2.372 - 2TET C40 64 3.166 0.516 2.250 - 2TET C41 65 3.206 0.326 2.416 - 2TET N2 66 3.347 0.306 2.367 - 2TET C42 67 3.124 0.212 2.364 - 2TET C43 68 3.502 0.682 2.080 - 2TET C44 69 3.611 0.689 2.167 - 2TET H20 70 3.469 0.829 2.439 - 2TET H21 71 3.276 0.806 2.292 - 2TET H22 72 2.925 0.651 2.002 - 2TET H23 73 3.006 0.791 1.574 - 2TET H24 74 2.960 0.919 1.683 - 2TET H25 75 2.837 0.812 1.610 - 2TET H26 76 3.198 0.820 1.717 - 2TET H27 77 3.375 0.824 1.881 - 2TET H28 78 2.964 0.778 2.245 - 2TET H29 79 2.908 0.694 2.472 - 2TET H30 80 3.023 0.483 2.552 - 2TET H31 81 3.254 0.474 2.203 - 2TET H32 82 3.201 0.322 2.525 - 2TET H33 83 3.376 0.217 2.327 - 2TET H34 84 3.134 0.207 2.254 - 2TET H35 85 3.019 0.213 2.394 - 2TET H36 86 3.164 0.119 2.404 - 2TET H37 87 3.520 0.640 1.982 - 2TET H38 88 3.705 0.654 2.128 - 3TET C45 89 3.455 0.372 2.417 - 3TET O5 90 3.434 0.452 2.508 - 3TET C46 91 3.580 0.361 2.346 - 3TET C47 92 3.698 0.406 2.412 - 3TET C48 93 3.817 0.403 2.354 - 3TET C49 94 3.829 0.355 2.222 - 3TET C50 95 3.964 0.367 2.151 - 3TET C51 96 4.025 0.257 2.089 - 3TET C52 97 4.148 0.273 2.023 - 3TET C53 98 4.217 0.397 2.031 - 3TET O6 99 4.338 0.425 1.972 - 3TET C54 100 4.372 0.338 1.861 - 3TET C55 101 4.153 0.504 2.095 - 3TET C56 102 4.034 0.485 2.155 - 3TET C57 103 3.966 0.124 2.072 - 3TET C58 104 3.965 0.059 1.951 - 3TET C59 105 3.913 -0.063 1.931 - 3TET C60 106 3.861 -0.137 2.040 - 3TET C61 107 3.861 -0.080 2.171 - 3TET C62 108 3.916 0.052 2.183 - 3TET C63 109 3.806 -0.161 2.283 - 3TET N3 110 3.782 -0.078 2.400 - 3TET C64 111 3.906 -0.276 2.319 - 3TET C65 112 3.714 0.308 2.158 - 3TET C66 113 3.590 0.301 2.224 - 3TET H39 114 3.690 0.433 2.516 - 3TET H40 115 3.904 0.444 2.403 - 3TET H41 116 4.195 0.187 1.975 - 3TET H42 117 4.380 0.231 1.882 - 3TET H43 118 4.470 0.367 1.822 - 3TET H44 119 4.302 0.351 1.778 - 3TET H45 120 4.207 0.598 2.098 - 3TET H46 121 3.993 0.568 2.211 - 3TET H47 122 4.014 0.107 1.867 - 3TET H48 123 3.916 -0.104 1.831 - 3TET H49 124 3.828 -0.238 2.021 - 3TET H50 125 3.915 0.103 2.279 - 3TET H51 126 3.711 -0.206 2.253 - 3TET H52 127 3.855 -0.074 2.472 - 3TET H53 128 3.887 -0.362 2.255 - 3TET H54 129 3.885 -0.313 2.420 - 3TET H55 130 4.010 -0.244 2.312 - 3TET H56 131 3.721 0.276 2.054 - 3TET H57 132 3.506 0.254 2.173 - 4TET C67 133 3.663 -0.015 2.437 - 4TET O7 134 3.567 -0.027 2.365 - 4TET C68 135 3.656 0.080 2.545 - 4TET C69 136 3.543 0.103 2.624 - 4TET C70 137 3.532 0.195 2.731 - 4TET C71 138 3.650 0.267 2.766 - 4TET C72 139 3.648 0.368 2.876 - 4TET C73 140 3.750 0.400 2.971 - 4TET C74 141 3.735 0.508 3.060 - 4TET C75 142 3.623 0.588 3.049 - 4TET O8 143 3.633 0.694 3.132 - 4TET C76 144 3.519 0.777 3.148 - 4TET C77 145 3.518 0.563 2.954 - 4TET C78 146 3.534 0.453 2.868 - 4TET C79 147 3.870 0.315 2.982 - 4TET C80 148 3.988 0.389 2.988 - 4TET C81 149 4.108 0.319 3.001 - 4TET C82 150 4.110 0.181 3.016 - 4TET C83 151 3.994 0.099 3.002 - 4TET C84 152 3.876 0.179 2.984 - 4TET C85 153 3.997 -0.054 2.991 - 4TET N4 154 3.940 -0.100 2.866 - 4TET C86 155 3.915 -0.112 3.103 - 4TET C87 156 3.761 0.242 2.698 - 4TET C88 157 3.769 0.154 2.593 - 4TET H58 158 3.452 0.048 2.604 - 4TET H59 159 3.435 0.222 2.772 - 4TET H60 160 3.805 0.527 3.141 - 4TET H61 161 3.537 0.856 3.223 - 4TET H62 162 3.444 0.712 3.194 - 4TET H63 163 3.500 0.830 3.054 - 4TET H64 164 3.434 0.628 2.933 - 4TET H65 165 3.466 0.445 2.785 - 4TET H66 166 3.991 0.498 2.980 - 4TET H67 167 4.203 0.370 2.995 - 4TET H68 168 4.208 0.137 3.036 - 4TET H69 169 3.786 0.121 2.963 - 4TET H70 170 4.095 -0.099 3.003 - 4TET H71 171 3.839 -0.111 2.856 - 4TET H72 172 3.808 -0.095 3.086 - 4TET H73 173 3.943 -0.056 3.194 - 4TET H74 174 3.934 -0.218 3.119 - 4TET H75 175 3.856 0.288 2.723 - 4TET H76 176 3.860 0.144 2.536 - 5CAP C89 177 3.713 0.933 1.874 - 5CAP O9 178 3.733 0.994 1.998 - 5CAP H77 179 3.644 0.983 1.806 - 5CAP H78 180 3.685 0.828 1.884 - 5CAP H79 181 3.812 0.926 1.830 - 6CAP C90 182 4.227 -0.168 2.544 - 6CAP C91 183 4.214 -0.038 2.626 - 6CAP C92 184 4.165 0.084 2.539 - 6CAP C93 185 4.357 -0.005 2.672 - 6CAP O10 186 4.132 -0.056 2.744 - 6CAP C94 187 4.005 -0.091 2.744 - 6CAP O11 188 3.938 -0.117 2.650 - 6CAP H80 189 4.133 -0.175 2.489 - 6CAP H81 190 4.230 -0.252 2.614 - 6CAP H82 191 4.314 -0.166 2.478 - 6CAP H83 192 4.064 0.056 2.506 - 6CAP H84 193 4.238 0.098 2.459 - 6CAP H85 194 4.163 0.176 2.598 - 6CAP H86 195 4.386 -0.087 2.737 - 6CAP H87 196 4.436 0.002 2.598 - 6CAP H88 197 4.353 0.085 2.734 - 4.35883 4.35883 4.35883 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112000.0 - 197 - 1TET C1 1 4.177 0.725 2.794 - 1TET O1 2 4.118 0.638 2.852 - 1TET C2 3 4.126 0.862 2.791 - 1TET C3 4 4.028 0.909 2.877 - 1TET C4 5 3.969 1.036 2.854 - 1TET C5 6 4.004 1.112 2.747 - 1TET C6 7 3.926 1.230 2.713 - 1TET C7 8 3.796 1.230 2.673 - 1TET C8 9 3.732 1.356 2.653 - 1TET C9 10 3.802 1.479 2.665 - 1TET O2 11 3.727 1.591 2.632 - 1TET C10 12 3.793 1.718 2.641 - 1TET C11 13 3.929 1.475 2.707 - 1TET C12 14 3.990 1.357 2.725 - 1TET C13 15 3.712 1.114 2.644 - 1TET C14 16 3.582 1.092 2.697 - 1TET C15 17 3.498 0.990 2.663 - 1TET C16 18 3.542 0.897 2.568 - 1TET C17 19 3.675 0.900 2.522 - 1TET C18 20 3.762 1.006 2.565 - 1TET C19 21 3.725 0.797 2.429 - 1TET N1 22 3.621 0.743 2.337 - 1TET C20 23 3.797 0.687 2.513 - 1TET C21 24 4.103 1.064 2.656 - 1TET C22 25 4.163 0.943 2.682 - 1TET H1 26 3.987 0.847 2.955 - 1TET H2 27 3.894 1.075 2.923 - 1TET H3 28 3.631 1.361 2.616 - 1TET H4 29 3.817 1.735 2.746 - 1TET H5 30 3.740 1.809 2.610 - 1TET H6 31 3.887 1.709 2.586 - 1TET H7 32 3.989 1.564 2.724 - 1TET H8 33 4.094 1.360 2.754 - 1TET H9 34 3.553 1.171 2.765 - 1TET H10 35 3.397 0.975 2.700 - 1TET H11 36 3.472 0.818 2.539 - 1TET H12 37 3.858 1.011 2.515 - 1TET H13 38 3.801 0.851 2.371 - 1TET H14 39 3.530 0.723 2.379 - 1TET H15 40 3.848 0.616 2.448 - 1TET H16 41 3.723 0.635 2.575 - 1TET H17 42 3.870 0.725 2.584 - 1TET H18 43 4.129 1.119 2.565 - 1TET H19 44 4.240 0.905 2.614 - 2TET C23 45 3.637 0.711 2.208 - 2TET O3 46 3.745 0.711 2.154 - 2TET C24 47 3.517 0.678 2.126 - 2TET C25 48 3.529 0.623 2.000 - 2TET C26 49 3.411 0.594 1.927 - 2TET C27 50 3.282 0.614 1.980 - 2TET C28 51 3.158 0.597 1.900 - 2TET C29 52 3.023 0.559 1.943 - 2TET C30 53 2.915 0.557 1.845 - 2TET C31 54 2.947 0.593 1.709 - 2TET O4 55 2.858 0.563 1.606 - 2TET C32 56 2.730 0.502 1.638 - 2TET C33 57 3.079 0.629 1.672 - 2TET C34 58 3.177 0.640 1.767 - 2TET C35 59 2.987 0.505 2.075 - 2TET C36 60 2.875 0.552 2.145 - 2TET C37 61 2.841 0.501 2.271 - 2TET C38 62 2.919 0.404 2.335 - 2TET C39 63 3.036 0.352 2.272 - 2TET C40 64 3.067 0.408 2.139 - 2TET C41 65 3.134 0.253 2.341 - 2TET N2 66 3.270 0.251 2.284 - 2TET C42 67 3.077 0.107 2.331 - 2TET C43 68 3.274 0.665 2.112 - 2TET C44 69 3.390 0.698 2.182 - 2TET H20 70 3.628 0.604 1.961 - 2TET H21 71 3.433 0.553 1.829 - 2TET H22 72 2.820 0.514 1.870 - 2TET H23 73 2.667 0.575 1.690 - 2TET H24 74 2.747 0.411 1.695 - 2TET H25 75 2.688 0.474 1.541 - 2TET H26 76 3.108 0.654 1.570 - 2TET H27 77 3.273 0.682 1.737 - 2TET H28 78 2.806 0.621 2.097 - 2TET H29 79 2.752 0.537 2.323 - 2TET H30 80 2.887 0.369 2.433 - 2TET H31 81 3.164 0.385 2.096 - 2TET H32 82 3.141 0.273 2.449 - 2TET H33 83 3.289 0.171 2.224 - 2TET H34 84 2.986 0.088 2.388 - 2TET H35 85 3.156 0.041 2.369 - 2TET H36 86 3.057 0.082 2.226 - 2TET H37 87 3.175 0.682 2.152 - 2TET H38 88 3.381 0.737 2.282 - 3TET C45 89 3.371 0.344 2.309 - 3TET O5 90 3.346 0.440 2.374 - 3TET C46 91 3.500 0.340 2.232 - 3TET C47 92 3.623 0.376 2.288 - 3TET C48 93 3.742 0.354 2.221 - 3TET C49 94 3.736 0.302 2.091 - 3TET C50 95 3.858 0.289 2.021 - 3TET C51 96 3.887 0.174 1.938 - 3TET C52 97 4.005 0.186 1.856 - 3TET C53 98 4.087 0.291 1.855 - 3TET O6 99 4.203 0.279 1.787 - 3TET C54 100 4.197 0.271 1.642 - 3TET C55 101 4.051 0.413 1.921 - 3TET C56 102 3.943 0.403 2.013 - 3TET C57 103 3.822 0.045 1.941 - 3TET C58 104 3.798 -0.018 1.815 - 3TET C59 105 3.732 -0.144 1.814 - 3TET C60 106 3.675 -0.196 1.923 - 3TET C61 107 3.686 -0.126 2.045 - 3TET C62 108 3.769 -0.011 2.057 - 3TET C63 109 3.608 -0.189 2.163 - 3TET N3 110 3.631 -0.116 2.279 - 3TET C64 111 3.661 -0.323 2.194 - 3TET C65 112 3.612 0.270 2.030 - 3TET C66 113 3.495 0.284 2.100 - 3TET H39 114 3.613 0.423 2.385 - 3TET H40 115 3.831 0.400 2.261 - 3TET H41 116 4.036 0.103 1.793 - 3TET H42 117 4.297 0.303 1.609 - 3TET H43 118 4.123 0.342 1.606 - 3TET H44 119 4.177 0.171 1.602 - 3TET H45 120 4.115 0.500 1.915 - 3TET H46 121 3.920 0.491 2.073 - 3TET H47 122 3.831 0.038 1.729 - 3TET H48 123 3.730 -0.183 1.712 - 3TET H49 124 3.618 -0.287 1.929 - 3TET H50 125 3.782 0.042 2.151 - 3TET H51 126 3.501 -0.188 2.140 - 3TET H52 127 3.719 -0.137 2.324 - 3TET H53 128 3.606 -0.370 2.275 - 3TET H54 129 3.763 -0.308 2.231 - 3TET H55 130 3.657 -0.381 2.100 - 3TET H56 131 3.602 0.228 1.930 - 3TET H57 132 3.401 0.264 2.049 - 4TET C67 133 3.537 -0.046 2.354 - 4TET O7 134 3.428 -0.043 2.296 - 4TET C68 135 3.567 0.047 2.463 - 4TET C69 136 3.460 0.111 2.518 - 4TET C70 137 3.472 0.205 2.619 - 4TET C71 138 3.599 0.257 2.649 - 4TET C72 139 3.617 0.370 2.735 - 4TET C73 140 3.719 0.383 2.834 - 4TET C74 141 3.726 0.498 2.910 - 4TET C75 142 3.638 0.606 2.887 - 4TET O8 143 3.665 0.719 2.965 - 4TET C76 144 3.637 0.847 2.908 - 4TET C77 145 3.543 0.598 2.787 - 4TET C78 146 3.536 0.479 2.708 - 4TET C79 147 3.806 0.269 2.882 - 4TET C80 148 3.764 0.147 2.933 - 4TET C81 149 3.846 0.054 2.989 - 4TET C82 150 3.983 0.081 3.002 - 4TET C83 151 4.038 0.204 2.952 - 4TET C84 152 3.941 0.296 2.894 - 4TET C85 153 4.188 0.245 2.971 - 4TET N4 154 4.204 0.377 3.028 - 4TET C86 155 4.255 0.232 2.837 - 4TET C87 156 3.705 0.185 2.601 - 4TET C88 157 3.692 0.076 2.513 - 4TET H58 158 3.361 0.080 2.487 - 4TET H59 159 3.385 0.249 2.668 - 4TET H60 160 3.798 0.513 2.989 - 4TET H61 161 3.691 0.860 2.814 - 4TET H62 162 3.659 0.932 2.972 - 4TET H63 163 3.531 0.849 2.883 - 4TET H64 164 3.471 0.680 2.796 - 4TET H65 165 3.452 0.477 2.639 - 4TET H66 166 3.660 0.122 2.921 - 4TET H67 167 3.796 -0.037 3.020 - 4TET H68 168 4.049 0.005 3.043 - 4TET H69 169 3.986 0.388 2.857 - 4TET H70 170 4.240 0.169 3.030 - 4TET H71 171 4.164 0.460 2.986 - 4TET H72 172 4.203 0.284 2.756 - 4TET H73 173 4.249 0.126 2.809 - 4TET H74 174 4.362 0.252 2.848 - 4TET H75 175 3.808 0.204 2.629 - 4TET H76 176 3.773 0.015 2.474 - 5CAP C89 177 4.323 0.561 2.707 - 5CAP O9 178 4.293 0.702 2.727 - 5CAP H77 179 4.367 0.515 2.795 - 5CAP H78 180 4.406 0.548 2.638 - 5CAP H79 181 4.232 0.509 2.677 - 6CAP C90 182 4.373 0.758 3.220 - 6CAP C91 183 4.418 0.610 3.204 - 6CAP C92 184 4.429 0.542 3.343 - 6CAP C93 185 4.557 0.602 3.129 - 6CAP O10 186 4.308 0.550 3.128 - 6CAP C94 187 4.309 0.420 3.101 - 6CAP O11 188 4.397 0.335 3.123 - 6CAP H80 189 4.359 0.804 3.122 - 6CAP H81 190 4.459 0.816 3.257 - 6CAP H82 191 4.284 0.765 3.283 - 6CAP H83 192 4.334 0.501 3.379 - 6CAP H84 193 4.473 0.604 3.421 - 6CAP H85 194 4.493 0.454 3.332 - 6CAP H86 195 4.633 0.657 3.187 - 6CAP H87 196 4.587 0.498 3.124 - 6CAP H88 197 4.547 0.635 3.025 - 4.34527 4.34527 4.34527 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114000.0 - 197 - 1TET C1 1 3.289 1.314 2.957 - 1TET O1 2 3.297 1.370 3.061 - 1TET C2 3 3.391 1.341 2.849 - 1TET C3 4 3.422 1.246 2.748 - 1TET C4 5 3.514 1.271 2.652 - 1TET C5 6 3.600 1.380 2.663 - 1TET C6 7 3.707 1.400 2.568 - 1TET C7 8 3.819 1.313 2.557 - 1TET C8 9 3.922 1.341 2.466 - 1TET C9 10 3.916 1.457 2.391 - 1TET O2 11 4.022 1.461 2.303 - 1TET C10 12 4.024 1.573 2.208 - 1TET C11 13 3.810 1.547 2.408 - 1TET C12 14 3.705 1.519 2.491 - 1TET C13 15 3.829 1.188 2.639 - 1TET C14 16 3.825 1.192 2.779 - 1TET C15 17 3.836 1.070 2.850 - 1TET C16 18 3.854 0.950 2.785 - 1TET C17 19 3.855 0.941 2.644 - 1TET C18 20 3.837 1.065 2.571 - 1TET C19 21 3.878 0.810 2.566 - 1TET N1 22 3.761 0.800 2.474 - 1TET C20 23 3.861 0.681 2.652 - 1TET C21 24 3.576 1.482 2.757 - 1TET C22 25 3.462 1.462 2.846 - 1TET H1 26 3.368 1.153 2.741 - 1TET H2 27 3.531 1.201 2.570 - 1TET H3 28 4.011 1.280 2.451 - 1TET H4 29 4.116 1.577 2.148 - 1TET H5 30 4.018 1.668 2.263 - 1TET H6 31 3.934 1.576 2.145 - 1TET H7 32 3.809 1.638 2.348 - 1TET H8 33 3.619 1.582 2.510 - 1TET H9 34 3.815 1.290 2.827 - 1TET H10 35 3.832 1.067 2.958 - 1TET H11 36 3.863 0.860 2.844 - 1TET H12 37 3.828 1.057 2.463 - 1TET H13 38 3.971 0.821 2.509 - 1TET H14 39 3.669 0.818 2.511 - 1TET H15 40 3.757 0.660 2.677 - 1TET H16 41 3.924 0.676 2.741 - 1TET H17 42 3.904 0.607 2.585 - 1TET H18 43 3.633 1.574 2.764 - 1TET H19 44 3.427 1.538 2.915 - 2TET C23 45 3.781 0.754 2.344 - 2TET O3 46 3.893 0.738 2.301 - 2TET C24 47 3.665 0.746 2.251 - 2TET C25 48 3.543 0.804 2.287 - 2TET C26 49 3.434 0.787 2.206 - 2TET C27 50 3.436 0.700 2.096 - 2TET C28 51 3.307 0.678 2.014 - 2TET C29 52 3.177 0.666 2.071 - 2TET C30 53 3.069 0.657 1.981 - 2TET C31 54 3.085 0.654 1.840 - 2TET O4 55 2.995 0.644 1.741 - 2TET C32 56 2.878 0.566 1.778 - 2TET C33 57 3.216 0.665 1.787 - 2TET C34 58 3.323 0.677 1.871 - 2TET C35 59 3.147 0.647 2.212 - 2TET C36 60 3.044 0.712 2.283 - 2TET C37 61 3.020 0.683 2.424 - 2TET C38 62 3.095 0.588 2.489 - 2TET C39 63 3.188 0.519 2.414 - 2TET C40 64 3.209 0.541 2.276 - 2TET C41 65 3.284 0.422 2.490 - 2TET N2 66 3.397 0.382 2.411 - 2TET C42 67 3.209 0.313 2.563 - 2TET C43 68 3.557 0.650 2.055 - 2TET C44 69 3.670 0.676 2.135 - 2TET H20 70 3.532 0.860 2.379 - 2TET H21 71 3.344 0.839 2.238 - 2TET H22 72 2.972 0.645 2.031 - 2TET H23 73 2.906 0.461 1.786 - 2TET H24 74 2.807 0.576 1.696 - 2TET H25 75 2.824 0.598 1.867 - 2TET H26 76 3.243 0.672 1.681 - 2TET H27 77 3.420 0.695 1.827 - 2TET H28 78 2.989 0.788 2.227 - 2TET H29 79 2.944 0.732 2.483 - 2TET H30 80 3.074 0.570 2.595 - 2TET H31 81 3.268 0.478 2.210 - 2TET H32 82 3.323 0.480 2.574 - 2TET H33 83 3.388 0.293 2.360 - 2TET H34 84 3.277 0.257 2.627 - 2TET H35 85 3.165 0.244 2.491 - 2TET H36 86 3.134 0.356 2.631 - 2TET H37 87 3.562 0.585 1.968 - 2TET H38 88 3.767 0.641 2.102 - 3TET C45 89 3.516 0.442 2.404 - 3TET O5 90 3.538 0.533 2.487 - 3TET C46 91 3.617 0.383 2.316 - 3TET C47 92 3.756 0.408 2.337 - 3TET C48 93 3.851 0.355 2.250 - 3TET C49 94 3.820 0.264 2.148 - 3TET C50 95 3.926 0.213 2.063 - 3TET C51 96 3.925 0.089 1.993 - 3TET C52 97 4.029 0.055 1.906 - 3TET C53 98 4.131 0.140 1.872 - 3TET O6 99 4.238 0.113 1.788 - 3TET C54 100 4.260 -0.021 1.737 - 3TET C55 101 4.134 0.264 1.945 - 3TET C56 102 4.031 0.300 2.030 - 3TET C57 103 3.822 -0.017 2.004 - 3TET C58 104 3.748 -0.075 1.899 - 3TET C59 105 3.644 -0.169 1.925 - 3TET C60 106 3.617 -0.213 2.056 - 3TET C61 107 3.686 -0.155 2.163 - 3TET C62 108 3.791 -0.062 2.133 - 3TET C63 109 3.666 -0.196 2.304 - 3TET N3 110 3.693 -0.097 2.407 - 3TET C64 111 3.754 -0.314 2.334 - 3TET C65 112 3.682 0.246 2.126 - 3TET C66 113 3.583 0.305 2.207 - 3TET H39 114 3.788 0.464 2.424 - 3TET H40 115 3.955 0.385 2.261 - 3TET H41 116 4.028 -0.040 1.851 - 3TET H42 117 4.183 -0.042 1.662 - 3TET H43 118 4.253 -0.083 1.828 - 3TET H44 119 4.359 -0.037 1.694 - 3TET H45 120 4.215 0.331 1.916 - 3TET H46 121 4.038 0.403 2.063 - 3TET H47 122 3.774 -0.042 1.798 - 3TET H48 123 3.587 -0.213 1.843 - 3TET H49 124 3.531 -0.279 2.067 - 3TET H50 125 3.849 -0.030 2.219 - 3TET H51 126 3.562 -0.230 2.313 - 3TET H52 127 3.791 -0.074 2.426 - 3TET H53 128 3.731 -0.391 2.260 - 3TET H54 129 3.737 -0.356 2.434 - 3TET H55 130 3.859 -0.288 2.324 - 3TET H56 131 3.646 0.186 2.044 - 3TET H57 132 3.482 0.292 2.171 - 4TET C67 133 3.603 -0.009 2.469 - 4TET O7 134 3.482 -0.032 2.447 - 4TET C68 135 3.645 0.088 2.566 - 4TET C69 136 3.552 0.120 2.673 - 4TET C70 137 3.585 0.220 2.765 - 4TET C71 138 3.705 0.296 2.748 - 4TET C72 139 3.732 0.402 2.855 - 4TET C73 140 3.862 0.419 2.915 - 4TET C74 141 3.867 0.528 3.007 - 4TET C75 142 3.759 0.619 3.034 - 4TET O8 143 3.764 0.728 3.117 - 4TET C76 144 3.871 0.737 3.210 - 4TET C77 145 3.639 0.608 2.956 - 4TET C78 146 3.631 0.496 2.874 - 4TET C79 147 3.984 0.340 2.880 - 4TET C80 148 4.099 0.406 2.836 - 4TET C81 149 4.217 0.335 2.802 - 4TET C82 150 4.224 0.201 2.817 - 4TET C83 151 4.111 0.126 2.858 - 4TET C84 152 3.989 0.198 2.888 - 4TET C85 153 4.112 -0.026 2.856 - 4TET N4 154 4.025 -0.062 2.745 - 4TET C86 155 4.078 -0.086 2.989 - 4TET C87 156 3.785 0.268 2.638 - 4TET C88 157 3.760 0.169 2.547 - 4TET H58 158 3.459 0.065 2.682 - 4TET H59 159 3.523 0.233 2.853 - 4TET H60 160 3.962 0.543 3.057 - 4TET H61 161 3.965 0.748 3.156 - 4TET H62 162 3.863 0.652 3.278 - 4TET H63 163 3.853 0.824 3.274 - 4TET H64 164 3.564 0.686 2.962 - 4TET H65 165 3.538 0.485 2.819 - 4TET H66 166 4.086 0.514 2.830 - 4TET H67 167 4.303 0.390 2.764 - 4TET H68 168 4.316 0.147 2.796 - 4TET H69 169 3.903 0.137 2.915 - 4TET H70 170 4.215 -0.056 2.839 - 4TET H71 171 3.925 -0.073 2.759 - 4TET H72 172 4.093 -0.194 2.984 - 4TET H73 173 3.973 -0.070 3.014 - 4TET H74 174 4.138 -0.047 3.072 - 4TET H75 175 3.861 0.344 2.625 - 4TET H76 176 3.826 0.151 2.463 - 5CAP C89 177 3.100 1.185 3.027 - 5CAP O9 178 3.192 1.221 2.920 - 5CAP H77 179 3.153 1.149 3.116 - 5CAP H78 180 3.036 1.105 2.989 - 5CAP H79 181 3.038 1.269 3.060 - 6CAP C90 182 4.379 0.023 2.463 - 6CAP C91 183 4.238 -0.025 2.446 - 6CAP C92 184 4.232 -0.155 2.366 - 6CAP C93 185 4.151 0.074 2.362 - 6CAP O10 186 4.198 -0.041 2.578 - 6CAP C94 187 4.061 -0.057 2.618 - 6CAP O11 188 3.967 -0.090 2.549 - 6CAP H80 189 4.431 0.031 2.367 - 6CAP H81 190 4.439 -0.032 2.536 - 6CAP H82 191 4.374 0.127 2.498 - 6CAP H83 192 4.256 -0.140 2.260 - 6CAP H84 193 4.131 -0.197 2.368 - 6CAP H85 194 4.300 -0.230 2.407 - 6CAP H86 195 4.120 0.162 2.420 - 6CAP H87 196 4.201 0.102 2.269 - 6CAP H88 197 4.059 0.027 2.327 - 4.34111 4.34111 4.34111 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116000.0 - 197 - 1TET C1 1 3.664 1.015 2.059 - 1TET O1 2 3.552 1.008 2.002 - 1TET C2 3 3.670 1.084 2.188 - 1TET C3 4 3.553 1.134 2.245 - 1TET C4 5 3.556 1.191 2.372 - 1TET C5 6 3.679 1.209 2.448 - 1TET C6 7 3.679 1.278 2.578 - 1TET C7 8 3.771 1.245 2.677 - 1TET C8 9 3.767 1.325 2.799 - 1TET C9 10 3.676 1.421 2.823 - 1TET O2 11 3.668 1.484 2.946 - 1TET C10 12 3.566 1.586 2.977 - 1TET C11 13 3.585 1.449 2.719 - 1TET C12 14 3.588 1.381 2.596 - 1TET C13 15 3.857 1.130 2.673 - 1TET C14 16 3.991 1.140 2.698 - 1TET C15 17 4.078 1.030 2.695 - 1TET C16 18 4.029 0.906 2.660 - 1TET C17 19 3.893 0.895 2.628 - 1TET C18 20 3.803 1.004 2.640 - 1TET C19 21 3.843 0.755 2.593 - 1TET N1 22 3.744 0.763 2.491 - 1TET C20 23 3.781 0.678 2.708 - 1TET C21 24 3.800 1.172 2.376 - 1TET C22 25 3.794 1.102 2.256 - 1TET H1 26 3.459 1.114 2.196 - 1TET H2 27 3.457 1.219 2.404 - 1TET H3 28 3.828 1.307 2.886 - 1TET H4 29 3.464 1.548 2.968 - 1TET H5 30 3.580 1.679 2.919 - 1TET H6 31 3.585 1.625 3.077 - 1TET H7 32 3.506 1.525 2.728 - 1TET H8 33 3.527 1.404 2.509 - 1TET H9 34 4.043 1.235 2.707 - 1TET H10 35 4.182 1.032 2.723 - 1TET H11 36 4.091 0.819 2.644 - 1TET H12 37 3.698 0.996 2.615 - 1TET H13 38 3.928 0.697 2.558 - 1TET H14 39 3.647 0.771 2.522 - 1TET H15 40 3.723 0.738 2.777 - 1TET H16 41 3.864 0.640 2.768 - 1TET H17 42 3.728 0.591 2.667 - 1TET H18 43 3.893 1.192 2.427 - 1TET H19 44 3.884 1.078 2.201 - 2TET C23 45 3.761 0.751 2.353 - 2TET O3 46 3.871 0.738 2.307 - 2TET C24 47 3.647 0.749 2.270 - 2TET C25 48 3.523 0.810 2.313 - 2TET C26 49 3.412 0.802 2.232 - 2TET C27 50 3.409 0.726 2.117 - 2TET C28 51 3.290 0.716 2.034 - 2TET C29 52 3.164 0.667 2.079 - 2TET C30 53 3.064 0.668 1.982 - 2TET C31 54 3.084 0.693 1.844 - 2TET O4 55 2.992 0.675 1.748 - 2TET C32 56 2.858 0.649 1.775 - 2TET C33 57 3.212 0.737 1.809 - 2TET C34 58 3.311 0.761 1.898 - 2TET C35 59 3.130 0.612 2.211 - 2TET C36 60 3.023 0.659 2.287 - 2TET C37 61 2.996 0.601 2.412 - 2TET C38 62 3.081 0.502 2.456 - 2TET C39 63 3.192 0.457 2.382 - 2TET C40 64 3.215 0.508 2.253 - 2TET C41 65 3.278 0.344 2.442 - 2TET N2 66 3.409 0.335 2.372 - 2TET C42 67 3.200 0.215 2.423 - 2TET C43 68 3.531 0.665 2.073 - 2TET C44 69 3.648 0.682 2.149 - 2TET H20 70 3.519 0.876 2.399 - 2TET H21 71 3.325 0.864 2.247 - 2TET H22 72 2.968 0.627 2.012 - 2TET H23 73 2.844 0.541 1.787 - 2TET H24 74 2.796 0.681 1.689 - 2TET H25 75 2.834 0.705 1.866 - 2TET H26 76 3.224 0.770 1.707 - 2TET H27 77 3.402 0.811 1.867 - 2TET H28 78 2.958 0.733 2.243 - 2TET H29 79 2.903 0.627 2.460 - 2TET H30 80 3.072 0.459 2.556 - 2TET H31 81 3.297 0.482 2.187 - 2TET H32 82 3.302 0.366 2.546 - 2TET H33 83 3.429 0.263 2.302 - 2TET H34 84 3.098 0.227 2.464 - 2TET H35 85 3.243 0.127 2.472 - 2TET H36 86 3.181 0.196 2.318 - 2TET H37 87 3.533 0.605 1.983 - 2TET H38 88 3.737 0.635 2.107 - 3TET C45 89 3.509 0.418 2.401 - 3TET O5 90 3.501 0.507 2.490 - 3TET C46 91 3.637 0.406 2.331 - 3TET C47 92 3.753 0.443 2.391 - 3TET C48 93 3.878 0.418 2.334 - 3TET C49 94 3.888 0.363 2.206 - 3TET C50 95 4.021 0.350 2.135 - 3TET C51 96 4.066 0.233 2.065 - 3TET C52 97 4.185 0.239 1.990 - 3TET C53 98 4.268 0.350 1.983 - 3TET O6 99 4.376 0.348 1.903 - 3TET C54 100 4.432 0.470 1.861 - 3TET C55 101 4.231 0.461 2.056 - 3TET C56 102 4.108 0.460 2.135 - 3TET C57 103 3.982 0.106 2.058 - 3TET C58 104 3.962 0.043 1.935 - 3TET C59 105 3.894 -0.076 1.926 - 3TET C60 106 3.825 -0.131 2.031 - 3TET C61 107 3.839 -0.063 2.157 - 3TET C62 108 3.914 0.056 2.173 - 3TET C63 109 3.770 -0.119 2.275 - 3TET N3 110 3.753 -0.026 2.396 - 3TET C64 111 3.828 -0.256 2.319 - 3TET C65 112 3.766 0.325 2.142 - 3TET C66 113 3.647 0.346 2.208 - 3TET H39 114 3.752 0.487 2.490 - 3TET H40 115 3.967 0.446 2.391 - 3TET H41 116 4.212 0.151 1.934 - 3TET H42 117 4.506 0.446 1.785 - 3TET H43 118 4.485 0.514 1.947 - 3TET H44 119 4.352 0.532 1.820 - 3TET H45 120 4.290 0.552 2.056 - 3TET H46 121 4.087 0.555 2.183 - 3TET H47 122 3.996 0.096 1.848 - 3TET H48 123 3.889 -0.124 1.828 - 3TET H49 124 3.758 -0.215 2.017 - 3TET H50 125 3.928 0.106 2.269 - 3TET H51 126 3.667 -0.140 2.242 - 3TET H52 127 3.818 -0.045 2.471 - 3TET H53 128 3.930 -0.235 2.353 - 3TET H54 129 3.839 -0.324 2.234 - 3TET H55 130 3.769 -0.308 2.394 - 3TET H56 131 3.771 0.277 2.045 - 3TET H57 132 3.554 0.319 2.160 - 4TET C67 133 3.644 0.055 2.415 - 4TET O7 134 3.554 0.054 2.333 - 4TET C68 135 3.634 0.134 2.536 - 4TET C69 136 3.522 0.156 2.609 - 4TET C70 137 3.518 0.241 2.722 - 4TET C71 138 3.635 0.312 2.761 - 4TET C72 139 3.627 0.408 2.878 - 4TET C73 140 3.732 0.435 2.978 - 4TET C74 141 3.721 0.537 3.069 - 4TET C75 142 3.608 0.614 3.072 - 4TET O8 143 3.601 0.700 3.181 - 4TET C76 144 3.509 0.809 3.173 - 4TET C77 145 3.506 0.591 2.980 - 4TET C78 146 3.519 0.498 2.875 - 4TET C79 147 3.850 0.343 2.980 - 4TET C80 148 3.984 0.390 2.987 - 4TET C81 149 4.091 0.300 2.972 - 4TET C82 150 4.071 0.164 2.969 - 4TET C83 151 3.944 0.107 2.983 - 4TET C84 152 3.835 0.198 2.989 - 4TET C85 153 3.918 -0.044 2.977 - 4TET N4 154 3.873 -0.091 2.852 - 4TET C86 155 3.812 -0.095 3.082 - 4TET C87 156 3.750 0.279 2.691 - 4TET C88 157 3.750 0.201 2.580 - 4TET H58 158 3.425 0.113 2.584 - 4TET H59 159 3.425 0.267 2.772 - 4TET H60 160 3.795 0.558 3.146 - 4TET H61 161 3.406 0.774 3.179 - 4TET H62 162 3.523 0.860 3.077 - 4TET H63 163 3.535 0.885 3.247 - 4TET H64 164 3.416 0.651 2.993 - 4TET H65 165 3.440 0.485 2.801 - 4TET H66 166 4.002 0.496 2.993 - 4TET H67 167 4.190 0.343 2.981 - 4TET H68 168 4.159 0.102 2.958 - 4TET H69 169 3.734 0.158 2.990 - 4TET H70 170 4.010 -0.098 3.005 - 4TET H71 171 3.777 -0.065 2.831 - 4TET H72 172 3.798 -0.202 3.065 - 4TET H73 173 3.713 -0.050 3.066 - 4TET H74 174 3.841 -0.078 3.187 - 4TET H75 175 3.850 0.311 2.715 - 4TET H76 176 3.844 0.191 2.527 - 5CAP C89 177 3.783 0.924 1.868 - 5CAP O9 178 3.777 0.995 1.992 - 5CAP H77 179 3.889 0.904 1.855 - 5CAP H78 180 3.737 0.980 1.785 - 5CAP H79 181 3.726 0.832 1.885 - 6CAP C90 182 4.188 -0.194 2.562 - 6CAP C91 183 4.174 -0.066 2.643 - 6CAP C92 184 4.128 0.046 2.540 - 6CAP C93 185 4.308 -0.022 2.695 - 6CAP O10 186 4.086 -0.083 2.757 - 6CAP C94 187 3.951 -0.099 2.740 - 6CAP O11 188 3.895 -0.127 2.630 - 6CAP H80 189 4.096 -0.218 2.509 - 6CAP H81 190 4.200 -0.280 2.628 - 6CAP H82 191 4.268 -0.189 2.488 - 6CAP H83 192 4.214 0.065 2.475 - 6CAP H84 193 4.110 0.142 2.591 - 6CAP H85 194 4.038 0.018 2.487 - 6CAP H86 195 4.359 -0.098 2.755 - 6CAP H87 196 4.378 0.005 2.616 - 6CAP H88 197 4.293 0.070 2.752 - 4.35224 4.35224 4.35224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120000.0 - 197 - 1TET C1 1 3.397 1.121 2.111 - 1TET O1 2 3.475 1.136 2.018 - 1TET C2 3 3.439 1.162 2.252 - 1TET C3 4 3.353 1.148 2.364 - 1TET C4 5 3.391 1.188 2.493 - 1TET C5 6 3.510 1.254 2.513 - 1TET C6 7 3.543 1.307 2.647 - 1TET C7 8 3.676 1.312 2.694 - 1TET C8 9 3.702 1.384 2.812 - 1TET C9 10 3.598 1.446 2.880 - 1TET O2 11 3.626 1.503 3.004 - 1TET C10 12 3.531 1.469 3.110 - 1TET C11 13 3.466 1.432 2.840 - 1TET C12 14 3.441 1.363 2.722 - 1TET C13 15 3.794 1.249 2.624 - 1TET C14 16 3.914 1.317 2.607 - 1TET C15 17 4.022 1.252 2.555 - 1TET C16 18 4.009 1.112 2.522 - 1TET C17 19 3.892 1.040 2.540 - 1TET C18 20 3.785 1.114 2.589 - 1TET C19 21 3.875 0.896 2.504 - 1TET N1 22 3.759 0.880 2.412 - 1TET C20 23 3.840 0.810 2.629 - 1TET C21 24 3.600 1.276 2.403 - 1TET C22 25 3.560 1.224 2.275 - 1TET H1 26 3.258 1.097 2.351 - 1TET H2 27 3.316 1.181 2.573 - 1TET H3 28 3.798 1.398 2.862 - 1TET H4 29 3.582 1.467 3.207 - 1TET H5 30 3.481 1.373 3.091 - 1TET H6 31 3.450 1.542 3.114 - 1TET H7 32 3.388 1.484 2.895 - 1TET H8 33 3.337 1.359 2.689 - 1TET H9 34 3.922 1.423 2.621 - 1TET H10 35 4.112 1.309 2.538 - 1TET H11 36 4.092 1.058 2.478 - 1TET H12 37 3.690 1.064 2.607 - 1TET H13 38 3.968 0.863 2.457 - 1TET H14 39 3.669 0.918 2.442 - 1TET H15 40 3.918 0.836 2.701 - 1TET H16 41 3.855 0.704 2.606 - 1TET H17 42 3.737 0.828 2.661 - 1TET H18 43 3.696 1.326 2.408 - 1TET H19 44 3.635 1.231 2.199 - 2TET C23 45 3.759 0.795 2.304 - 2TET O3 46 3.871 0.758 2.268 - 2TET C24 47 3.640 0.770 2.223 - 2TET C25 48 3.656 0.685 2.111 - 2TET C26 49 3.542 0.642 2.038 - 2TET C27 50 3.417 0.698 2.070 - 2TET C28 51 3.302 0.662 1.981 - 2TET C29 52 3.167 0.640 2.034 - 2TET C30 53 3.070 0.608 1.937 - 2TET C31 54 3.092 0.619 1.803 - 2TET O4 55 2.979 0.595 1.728 - 2TET C32 56 2.979 0.611 1.587 - 2TET C33 57 3.219 0.645 1.754 - 2TET C34 58 3.315 0.665 1.842 - 2TET C35 59 3.130 0.619 2.172 - 2TET C36 60 3.013 0.675 2.232 - 2TET C37 61 2.989 0.658 2.369 - 2TET C38 62 3.066 0.581 2.448 - 2TET C39 63 3.185 0.517 2.389 - 2TET C40 64 3.212 0.539 2.256 - 2TET C41 65 3.269 0.421 2.476 - 2TET N2 66 3.406 0.406 2.430 - 2TET C42 67 3.205 0.285 2.496 - 2TET C43 68 3.404 0.778 2.185 - 2TET C44 69 3.513 0.819 2.258 - 2TET H20 70 3.753 0.640 2.094 - 2TET H21 71 3.558 0.573 1.957 - 2TET H22 72 2.970 0.583 1.968 - 2TET H23 73 3.075 0.581 1.544 - 2TET H24 74 2.948 0.712 1.558 - 2TET H25 75 2.902 0.541 1.551 - 2TET H26 76 3.235 0.674 1.651 - 2TET H27 77 3.408 0.687 1.791 - 2TET H28 78 2.950 0.729 2.163 - 2TET H29 79 2.909 0.716 2.415 - 2TET H30 80 3.037 0.569 2.552 - 2TET H31 81 3.303 0.498 2.212 - 2TET H32 82 3.275 0.460 2.579 - 2TET H33 83 3.440 0.314 2.403 - 2TET H34 84 3.262 0.220 2.562 - 2TET H35 85 3.198 0.239 2.396 - 2TET H36 86 3.101 0.293 2.527 - 2TET H37 87 3.307 0.812 2.218 - 2TET H38 88 3.496 0.886 2.341 - 3TET C45 89 3.508 0.500 2.437 - 3TET O5 90 3.488 0.602 2.500 - 3TET C46 91 3.631 0.454 2.369 - 3TET C47 92 3.759 0.486 2.422 - 3TET C48 93 3.877 0.435 2.361 - 3TET C49 94 3.865 0.364 2.238 - 3TET C50 95 3.986 0.315 2.170 - 3TET C51 96 4.001 0.196 2.093 - 3TET C52 97 4.119 0.174 2.019 - 3TET C53 98 4.219 0.263 2.023 - 3TET O6 99 4.328 0.222 1.948 - 3TET C54 100 4.433 0.322 1.933 - 3TET C55 101 4.209 0.391 2.088 - 3TET C56 102 4.090 0.413 2.161 - 3TET C57 103 3.891 0.099 2.089 - 3TET C58 104 3.847 0.059 1.966 - 3TET C59 105 3.739 -0.025 1.952 - 3TET C60 106 3.666 -0.061 2.062 - 3TET C61 107 3.708 -0.022 2.191 - 3TET C62 108 3.825 0.058 2.202 - 3TET C63 109 3.634 -0.080 2.310 - 3TET N3 110 3.666 -0.008 2.437 - 3TET C64 111 3.670 -0.224 2.333 - 3TET C65 112 3.738 0.351 2.176 - 3TET C66 113 3.623 0.393 2.243 - 3TET H39 114 3.766 0.536 2.518 - 3TET H40 115 3.974 0.459 2.405 - 3TET H41 116 4.126 0.080 1.964 - 3TET H42 117 4.396 0.412 1.886 - 3TET H43 118 4.505 0.287 1.858 - 3TET H44 119 4.480 0.346 2.029 - 3TET H45 120 4.285 0.468 2.077 - 3TET H46 121 4.067 0.509 2.208 - 3TET H47 122 3.899 0.097 1.878 - 3TET H48 123 3.708 -0.050 1.851 - 3TET H49 124 3.575 -0.115 2.039 - 3TET H50 125 3.867 0.093 2.297 - 3TET H51 126 3.528 -0.090 2.285 - 3TET H52 127 3.752 -0.043 2.477 - 3TET H53 128 3.622 -0.270 2.420 - 3TET H54 129 3.779 -0.226 2.344 - 3TET H55 130 3.640 -0.286 2.247 - 3TET H56 131 3.716 0.304 2.081 - 3TET H57 132 3.528 0.374 2.194 - 4TET C67 133 3.615 0.116 2.478 - 4TET O7 134 3.507 0.150 2.437 - 4TET C68 135 3.688 0.193 2.578 - 4TET C69 136 3.624 0.288 2.662 - 4TET C70 137 3.689 0.370 2.747 - 4TET C71 138 3.831 0.357 2.752 - 4TET C72 139 3.909 0.438 2.854 - 4TET C73 140 4.022 0.390 2.923 - 4TET C74 141 4.089 0.480 3.012 - 4TET C75 142 4.059 0.616 3.016 - 4TET O8 143 4.142 0.697 3.094 - 4TET C76 144 4.090 0.812 3.151 - 4TET C77 145 3.944 0.665 2.948 - 4TET C78 146 3.865 0.576 2.874 - 4TET C79 147 4.078 0.249 2.922 - 4TET C80 148 4.216 0.225 2.933 - 4TET C81 149 4.262 0.091 2.936 - 4TET C82 150 4.168 -0.015 2.943 - 4TET C83 151 4.034 0.011 2.949 - 4TET C84 152 3.987 0.144 2.935 - 4TET C85 153 3.930 -0.109 2.949 - 4TET N4 154 3.864 -0.118 2.818 - 4TET C86 155 3.828 -0.093 3.060 - 4TET C87 156 3.895 0.257 2.675 - 4TET C88 157 3.827 0.174 2.595 - 4TET H58 158 3.518 0.304 2.655 - 4TET H59 159 3.636 0.445 2.804 - 4TET H60 160 4.175 0.447 3.071 - 4TET H61 161 4.162 0.857 3.220 - 4TET H62 162 3.996 0.796 3.204 - 4TET H63 163 4.068 0.885 3.072 - 4TET H64 164 3.906 0.765 2.956 - 4TET H65 165 3.777 0.610 2.819 - 4TET H66 166 4.295 0.298 2.915 - 4TET H67 167 4.368 0.067 2.930 - 4TET H68 168 4.210 -0.116 2.943 - 4TET H69 169 3.881 0.163 2.939 - 4TET H70 170 3.981 -0.201 2.976 - 4TET H71 171 3.796 -0.047 2.792 - 4TET H72 172 3.870 -0.051 3.151 - 4TET H73 173 3.774 -0.185 3.080 - 4TET H74 174 3.755 -0.018 3.029 - 4TET H75 175 4.003 0.254 2.681 - 4TET H76 176 3.881 0.106 2.531 - 5CAP C89 177 3.228 1.027 1.978 - 5CAP O9 178 3.272 1.067 2.107 - 5CAP H77 179 3.191 1.110 1.918 - 5CAP H78 180 3.139 0.965 1.995 - 5CAP H79 181 3.305 0.970 1.924 - 6CAP C90 182 4.185 -0.122 2.581 - 6CAP C91 183 4.147 -0.261 2.628 - 6CAP C92 184 4.263 -0.334 2.693 - 6CAP C93 185 4.088 -0.345 2.515 - 6CAP O10 186 4.042 -0.249 2.730 - 6CAP C94 187 3.935 -0.170 2.712 - 6CAP O11 188 3.877 -0.140 2.603 - 6CAP H80 189 4.183 -0.061 2.672 - 6CAP H81 190 4.119 -0.078 2.506 - 6CAP H82 191 4.282 -0.123 2.533 - 6CAP H83 192 4.323 -0.267 2.755 - 6CAP H84 193 4.331 -0.366 2.614 - 6CAP H85 194 4.224 -0.419 2.750 - 6CAP H86 195 3.999 -0.303 2.467 - 6CAP H87 196 4.167 -0.369 2.443 - 6CAP H88 197 4.064 -0.441 2.561 - 4.34369 4.34369 4.34369 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134000.0 - 197 - 1TET C1 1 3.606 1.159 2.095 - 1TET O1 2 3.703 1.171 2.019 - 1TET C2 3 3.630 1.170 2.242 - 1TET C3 4 3.523 1.162 2.329 - 1TET C4 5 3.541 1.184 2.460 - 1TET C5 6 3.664 1.227 2.515 - 1TET C6 7 3.685 1.271 2.654 - 1TET C7 8 3.785 1.218 2.736 - 1TET C8 9 3.796 1.268 2.864 - 1TET C9 10 3.703 1.364 2.916 - 1TET O2 11 3.718 1.409 3.045 - 1TET C10 12 3.611 1.478 3.115 - 1TET C11 13 3.591 1.400 2.841 - 1TET C12 14 3.585 1.354 2.709 - 1TET C13 15 3.886 1.121 2.694 - 1TET C14 16 4.029 1.139 2.685 - 1TET C15 17 4.100 1.035 2.632 - 1TET C16 18 4.045 0.923 2.582 - 1TET C17 19 3.908 0.900 2.593 - 1TET C18 20 3.833 1.001 2.649 - 1TET C19 21 3.843 0.766 2.557 - 1TET N1 22 3.733 0.788 2.465 - 1TET C20 23 3.779 0.705 2.684 - 1TET C21 24 3.770 1.232 2.434 - 1TET C22 25 3.760 1.194 2.299 - 1TET H1 26 3.424 1.140 2.290 - 1TET H2 27 3.455 1.184 2.527 - 1TET H3 28 3.890 1.254 2.917 - 1TET H4 29 3.513 1.430 3.104 - 1TET H5 30 3.600 1.581 3.081 - 1TET H6 31 3.640 1.495 3.219 - 1TET H7 32 3.512 1.470 2.870 - 1TET H8 33 3.510 1.381 2.635 - 1TET H9 34 4.080 1.233 2.705 - 1TET H10 35 4.206 1.051 2.620 - 1TET H11 36 4.108 0.847 2.538 - 1TET H12 37 3.727 0.979 2.657 - 1TET H13 38 3.910 0.695 2.509 - 1TET H14 39 3.655 0.735 2.506 - 1TET H15 40 3.853 0.669 2.756 - 1TET H16 41 3.718 0.625 2.641 - 1TET H17 42 3.720 0.779 2.741 - 1TET H18 43 3.867 1.267 2.469 - 1TET H19 44 3.852 1.194 2.242 - 2TET C23 45 3.755 0.795 2.328 - 2TET O3 46 3.871 0.804 2.280 - 2TET C24 47 3.646 0.776 2.235 - 2TET C25 48 3.656 0.717 2.105 - 2TET C26 49 3.535 0.697 2.028 - 2TET C27 50 3.403 0.723 2.080 - 2TET C28 51 3.281 0.716 1.995 - 2TET C29 52 3.158 0.673 2.037 - 2TET C30 53 3.050 0.675 1.949 - 2TET C31 54 3.072 0.713 1.815 - 2TET O4 55 2.975 0.713 1.719 - 2TET C32 56 2.840 0.705 1.744 - 2TET C33 57 3.199 0.753 1.776 - 2TET C34 58 3.301 0.752 1.863 - 2TET C35 59 3.122 0.623 2.167 - 2TET C36 60 3.020 0.671 2.247 - 2TET C37 61 2.994 0.623 2.371 - 2TET C38 62 3.081 0.538 2.432 - 2TET C39 63 3.186 0.487 2.360 - 2TET C40 64 3.205 0.530 2.229 - 2TET C41 65 3.272 0.384 2.426 - 2TET N2 66 3.399 0.374 2.359 - 2TET C42 67 3.201 0.248 2.431 - 2TET C43 68 3.399 0.783 2.205 - 2TET C44 69 3.515 0.802 2.282 - 2TET H20 70 3.751 0.685 2.066 - 2TET H21 71 3.535 0.652 1.929 - 2TET H22 72 2.952 0.645 1.982 - 2TET H23 73 2.806 0.795 1.794 - 2TET H24 74 2.807 0.612 1.793 - 2TET H25 75 2.796 0.716 1.644 - 2TET H26 76 3.210 0.790 1.676 - 2TET H27 77 3.399 0.782 1.829 - 2TET H28 78 2.948 0.742 2.207 - 2TET H29 79 2.905 0.654 2.425 - 2TET H30 80 3.055 0.500 2.531 - 2TET H31 81 3.286 0.486 2.171 - 2TET H32 82 3.290 0.419 2.528 - 2TET H33 83 3.412 0.291 2.300 - 2TET H34 84 3.264 0.178 2.485 - 2TET H35 85 3.177 0.207 2.332 - 2TET H36 86 3.102 0.265 2.475 - 2TET H37 87 3.310 0.833 2.242 - 2TET H38 88 3.493 0.845 2.379 - 3TET C45 89 3.505 0.462 2.379 - 3TET O5 90 3.504 0.546 2.469 - 3TET C46 91 3.635 0.436 2.306 - 3TET C47 92 3.761 0.471 2.350 - 3TET C48 93 3.880 0.432 2.286 - 3TET C49 94 3.871 0.363 2.164 - 3TET C50 95 3.996 0.332 2.088 - 3TET C51 96 4.028 0.202 2.031 - 3TET C52 97 4.153 0.172 1.977 - 3TET C53 98 4.254 0.274 1.965 - 3TET O6 99 4.380 0.255 1.907 - 3TET C54 100 4.414 0.114 1.880 - 3TET C55 101 4.219 0.401 2.016 - 3TET C56 102 4.096 0.429 2.073 - 3TET C57 103 3.929 0.089 2.031 - 3TET C58 104 3.914 0.021 1.913 - 3TET C59 105 3.843 -0.097 1.910 - 3TET C60 106 3.783 -0.136 2.030 - 3TET C61 107 3.804 -0.074 2.151 - 3TET C62 108 3.869 0.044 2.156 - 3TET C63 109 3.744 -0.136 2.285 - 3TET N3 110 3.750 -0.043 2.396 - 3TET C64 111 3.827 -0.260 2.325 - 3TET C65 112 3.747 0.337 2.108 - 3TET C66 113 3.632 0.374 2.178 - 3TET H39 114 3.767 0.518 2.449 - 3TET H40 115 3.974 0.454 2.334 - 3TET H41 116 4.170 0.070 1.944 - 3TET H42 117 4.399 0.054 1.971 - 3TET H43 118 4.518 0.112 1.846 - 3TET H44 119 4.345 0.072 1.807 - 3TET H45 120 4.287 0.486 2.016 - 3TET H46 121 4.092 0.529 2.115 - 3TET H47 122 3.972 0.050 1.826 - 3TET H48 123 3.843 -0.160 1.822 - 3TET H49 124 3.735 -0.234 2.033 - 3TET H50 125 3.898 0.092 2.249 - 3TET H51 126 3.643 -0.164 2.258 - 3TET H52 127 3.833 -0.035 2.453 - 3TET H53 128 3.935 -0.242 2.331 - 3TET H54 129 3.814 -0.332 2.244 - 3TET H55 130 3.779 -0.298 2.415 - 3TET H56 131 3.737 0.287 2.011 - 3TET H57 132 3.533 0.366 2.133 - 4TET C67 133 3.638 0.025 2.441 - 4TET O7 134 3.531 0.008 2.385 - 4TET C68 135 3.646 0.122 2.551 - 4TET C69 136 3.536 0.142 2.631 - 4TET C70 137 3.539 0.235 2.731 - 4TET C71 138 3.650 0.320 2.755 - 4TET C72 139 3.652 0.428 2.862 - 4TET C73 140 3.764 0.449 2.947 - 4TET C74 141 3.749 0.544 3.055 - 4TET C75 142 3.624 0.607 3.074 - 4TET O8 143 3.601 0.702 3.174 - 4TET C76 144 3.657 0.674 3.304 - 4TET C77 145 3.520 0.589 2.985 - 4TET C78 146 3.531 0.505 2.880 - 4TET C79 147 3.885 0.364 2.961 - 4TET C80 148 4.017 0.414 2.960 - 4TET C81 149 4.132 0.332 2.957 - 4TET C82 150 4.117 0.191 2.953 - 4TET C83 151 3.988 0.138 2.964 - 4TET C84 152 3.877 0.223 2.970 - 4TET C85 153 3.973 -0.010 2.962 - 4TET N4 154 3.909 -0.043 2.834 - 4TET C86 155 3.881 -0.063 3.069 - 4TET C87 156 3.759 0.296 2.672 - 4TET C88 157 3.758 0.201 2.567 - 4TET H58 158 3.449 0.084 2.602 - 4TET H59 159 3.446 0.239 2.786 - 4TET H60 160 3.836 0.557 3.119 - 4TET H61 161 3.766 0.682 3.298 - 4TET H62 162 3.618 0.577 3.336 - 4TET H63 163 3.627 0.752 3.374 - 4TET H64 164 3.426 0.644 2.988 - 4TET H65 165 3.451 0.489 2.808 - 4TET H66 166 4.038 0.519 2.966 - 4TET H67 167 4.228 0.379 2.940 - 4TET H68 168 4.209 0.135 2.939 - 4TET H69 169 3.776 0.183 2.968 - 4TET H70 170 4.071 -0.056 2.971 - 4TET H71 171 3.820 -0.090 2.843 - 4TET H72 172 3.782 -0.032 3.034 - 4TET H73 173 3.902 -0.020 3.168 - 4TET H74 174 3.890 -0.171 3.070 - 4TET H75 175 3.839 0.368 2.684 - 4TET H76 176 3.845 0.190 2.503 - 5CAP C89 177 3.455 1.151 1.919 - 5CAP O9 178 3.479 1.137 2.055 - 5CAP H77 179 3.489 1.065 1.859 - 5CAP H78 180 3.512 1.232 1.874 - 5CAP H79 181 3.350 1.179 1.907 - 6CAP C90 182 4.336 -0.008 2.674 - 6CAP C91 183 4.203 -0.063 2.614 - 6CAP C92 184 4.233 -0.200 2.554 - 6CAP C93 185 4.152 0.035 2.512 - 6CAP O10 186 4.121 -0.072 2.729 - 6CAP C94 187 3.982 -0.068 2.719 - 6CAP O11 188 3.915 -0.092 2.618 - 6CAP H80 189 4.387 -0.084 2.734 - 6CAP H81 190 4.314 0.074 2.743 - 6CAP H82 191 4.407 0.035 2.602 - 6CAP H83 192 4.246 -0.189 2.446 - 6CAP H84 193 4.152 -0.267 2.584 - 6CAP H85 194 4.320 -0.251 2.597 - 6CAP H86 195 4.110 0.124 2.557 - 6CAP H87 196 4.233 0.063 2.444 - 6CAP H88 197 4.068 -0.005 2.454 - 4.38499 4.38499 4.38499 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138000.0 - 197 - 1TET C1 1 4.064 1.509 2.288 - 1TET O1 2 4.075 1.629 2.275 - 1TET C2 3 3.951 1.459 2.366 - 1TET C3 4 3.917 1.320 2.368 - 1TET C4 5 3.810 1.279 2.444 - 1TET C5 6 3.736 1.369 2.526 - 1TET C6 7 3.621 1.332 2.611 - 1TET C7 8 3.616 1.207 2.687 - 1TET C8 9 3.498 1.167 2.744 - 1TET C9 10 3.385 1.244 2.746 - 1TET O2 11 3.276 1.201 2.816 - 1TET C10 12 3.149 1.261 2.797 - 1TET C11 13 3.387 1.371 2.676 - 1TET C12 14 3.507 1.412 2.616 - 1TET C13 15 3.737 1.117 2.713 - 1TET C14 16 3.859 1.159 2.758 - 1TET C15 17 3.968 1.073 2.759 - 1TET C16 18 3.957 0.946 2.698 - 1TET C17 19 3.836 0.896 2.657 - 1TET C18 20 3.721 0.982 2.675 - 1TET C19 21 3.813 0.748 2.605 - 1TET N1 22 3.716 0.741 2.498 - 1TET C20 23 3.760 0.668 2.726 - 1TET C21 24 3.775 1.501 2.527 - 1TET C22 25 3.881 1.550 2.451 - 1TET H1 26 3.969 1.255 2.298 - 1TET H2 27 3.779 1.175 2.441 - 1TET H3 28 3.495 1.078 2.806 - 1TET H4 29 3.126 1.341 2.869 - 1TET H5 30 3.074 1.184 2.816 - 1TET H6 31 3.131 1.297 2.695 - 1TET H7 32 3.301 1.437 2.681 - 1TET H8 33 3.513 1.512 2.576 - 1TET H9 34 3.872 1.261 2.791 - 1TET H10 35 4.060 1.119 2.794 - 1TET H11 36 4.046 0.885 2.689 - 1TET H12 37 3.619 0.949 2.657 - 1TET H13 38 3.907 0.705 2.569 - 1TET H14 39 3.630 0.688 2.513 - 1TET H15 40 3.842 0.658 2.798 - 1TET H16 41 3.723 0.573 2.690 - 1TET H17 42 3.674 0.712 2.777 - 1TET H18 43 3.716 1.569 2.588 - 1TET H19 44 3.911 1.653 2.461 - 2TET C23 45 3.728 0.795 2.375 - 2TET O3 46 3.837 0.842 2.348 - 2TET C24 47 3.622 0.779 2.277 - 2TET C25 48 3.644 0.711 2.158 - 2TET C26 49 3.537 0.696 2.065 - 2TET C27 50 3.410 0.742 2.095 - 2TET C28 51 3.301 0.726 2.000 - 2TET C29 52 3.179 0.665 2.031 - 2TET C30 53 3.089 0.652 1.931 - 2TET C31 54 3.109 0.685 1.799 - 2TET O4 55 2.999 0.664 1.726 - 2TET C32 56 2.987 0.729 1.601 - 2TET C33 57 3.231 0.748 1.768 - 2TET C34 58 3.328 0.766 1.867 - 2TET C35 59 3.140 0.625 2.166 - 2TET C36 60 3.046 0.698 2.240 - 2TET C37 61 3.015 0.663 2.371 - 2TET C38 62 3.086 0.558 2.435 - 2TET C39 63 3.172 0.481 2.355 - 2TET C40 64 3.191 0.513 2.218 - 2TET C41 65 3.256 0.374 2.417 - 2TET N2 66 3.385 0.352 2.356 - 2TET C42 67 3.175 0.251 2.406 - 2TET C43 68 3.390 0.810 2.215 - 2TET C44 69 3.497 0.827 2.304 - 2TET H20 70 3.741 0.673 2.127 - 2TET H21 71 3.546 0.640 1.972 - 2TET H22 72 2.988 0.618 1.955 - 2TET H23 73 2.893 0.696 1.558 - 2TET H24 74 3.069 0.694 1.537 - 2TET H25 75 2.988 0.838 1.608 - 2TET H26 76 3.263 0.784 1.671 - 2TET H27 77 3.419 0.816 1.837 - 2TET H28 78 2.993 0.779 2.192 - 2TET H29 79 2.944 0.722 2.429 - 2TET H30 80 3.083 0.520 2.536 - 2TET H31 81 3.255 0.457 2.150 - 2TET H32 82 3.278 0.402 2.520 - 2TET H33 83 3.396 0.278 2.287 - 2TET H34 84 3.232 0.169 2.449 - 2TET H35 85 3.157 0.231 2.301 - 2TET H36 86 3.075 0.269 2.447 - 2TET H37 87 3.295 0.855 2.242 - 2TET H38 88 3.472 0.873 2.399 - 3TET C45 89 3.499 0.409 2.395 - 3TET O5 90 3.496 0.478 2.498 - 3TET C46 91 3.624 0.391 2.316 - 3TET C47 92 3.750 0.405 2.380 - 3TET C48 93 3.874 0.387 2.315 - 3TET C49 94 3.869 0.347 2.176 - 3TET C50 95 4.000 0.339 2.104 - 3TET C51 96 4.028 0.233 2.016 - 3TET C52 97 4.141 0.237 1.942 - 3TET C53 98 4.237 0.344 1.941 - 3TET O6 99 4.346 0.335 1.852 - 3TET C54 100 4.410 0.448 1.791 - 3TET C55 101 4.218 0.449 2.031 - 3TET C56 102 4.100 0.437 2.117 - 3TET C57 103 3.943 0.113 2.003 - 3TET C58 104 3.903 0.059 1.882 - 3TET C59 105 3.839 -0.057 1.878 - 3TET C60 106 3.808 -0.131 1.992 - 3TET C61 107 3.842 -0.078 2.118 - 3TET C62 108 3.913 0.041 2.122 - 3TET C63 109 3.808 -0.154 2.246 - 3TET N3 110 3.785 -0.074 2.364 - 3TET C64 111 3.924 -0.254 2.273 - 3TET C65 112 3.745 0.329 2.111 - 3TET C66 113 3.626 0.350 2.177 - 3TET H39 114 3.745 0.442 2.483 - 3TET H40 115 3.967 0.401 2.369 - 3TET H41 116 4.154 0.148 1.880 - 3TET H42 117 4.473 0.496 1.868 - 3TET H43 118 4.340 0.521 1.749 - 3TET H44 119 4.478 0.422 1.710 - 3TET H45 120 4.295 0.524 2.043 - 3TET H46 121 4.091 0.516 2.190 - 3TET H47 122 3.938 0.109 1.791 - 3TET H48 123 3.800 -0.105 1.790 - 3TET H49 124 3.764 -0.231 1.988 - 3TET H50 125 3.923 0.082 2.221 - 3TET H51 126 3.714 -0.208 2.224 - 3TET H52 127 3.866 -0.051 2.421 - 3TET H53 128 3.960 -0.301 2.181 - 3TET H54 129 3.899 -0.335 2.342 - 3TET H55 130 4.014 -0.211 2.317 - 3TET H56 131 3.736 0.312 2.006 - 3TET H57 132 3.532 0.337 2.125 - 4TET C67 133 3.665 -0.011 2.401 - 4TET O7 134 3.568 -0.047 2.334 - 4TET C68 135 3.657 0.073 2.522 - 4TET C69 136 3.528 0.102 2.574 - 4TET C70 137 3.521 0.199 2.680 - 4TET C71 138 3.635 0.259 2.737 - 4TET C72 139 3.620 0.344 2.849 - 4TET C73 140 3.696 0.340 2.972 - 4TET C74 141 3.664 0.433 3.069 - 4TET C75 142 3.576 0.539 3.048 - 4TET O8 143 3.557 0.627 3.150 - 4TET C76 144 3.460 0.733 3.135 - 4TET C77 145 3.497 0.545 2.933 - 4TET C78 146 3.526 0.452 2.832 - 4TET C79 147 3.809 0.245 2.995 - 4TET C80 148 3.938 0.288 3.028 - 4TET C81 149 4.036 0.196 3.065 - 4TET C82 150 4.012 0.058 3.041 - 4TET C83 151 3.892 0.014 2.992 - 4TET C84 152 3.785 0.107 2.971 - 4TET C85 153 3.873 -0.130 2.957 - 4TET N4 154 3.864 -0.147 2.812 - 4TET C86 155 3.745 -0.189 3.013 - 4TET C87 156 3.756 0.228 2.686 - 4TET C88 157 3.764 0.133 2.575 - 4TET H58 158 3.436 0.060 2.536 - 4TET H59 159 3.425 0.218 2.727 - 4TET H60 160 3.719 0.428 3.163 - 4TET H61 161 3.496 0.805 3.061 - 4TET H62 162 3.448 0.799 3.221 - 4TET H63 163 3.362 0.688 3.111 - 4TET H64 164 3.416 0.613 2.911 - 4TET H65 165 3.477 0.467 2.736 - 4TET H66 166 3.953 0.394 3.046 - 4TET H67 167 4.134 0.229 3.102 - 4TET H68 168 4.097 -0.001 3.074 - 4TET H69 169 3.686 0.074 2.942 - 4TET H70 170 3.959 -0.187 2.994 - 4TET H71 171 3.794 -0.092 2.762 - 4TET H72 172 3.729 -0.179 3.121 - 4TET H73 173 3.756 -0.298 3.003 - 4TET H74 174 3.662 -0.156 2.951 - 4TET H75 175 3.848 0.260 2.734 - 4TET H76 176 3.863 0.102 2.541 - 5CAP C89 177 4.256 1.466 2.148 - 5CAP O9 178 4.143 1.421 2.223 - 5CAP H77 179 4.232 1.442 2.045 - 5CAP H78 180 4.337 1.396 2.174 - 5CAP H79 181 4.285 1.570 2.167 - 6CAP C90 182 4.327 -0.246 2.797 - 6CAP C91 183 4.213 -0.180 2.719 - 6CAP C92 184 4.223 -0.240 2.572 - 6CAP C93 185 4.249 -0.032 2.706 - 6CAP O10 186 4.087 -0.207 2.786 - 6CAP C94 187 3.969 -0.168 2.734 - 6CAP O11 188 3.949 -0.135 2.617 - 6CAP H80 189 4.425 -0.237 2.749 - 6CAP H81 190 4.302 -0.352 2.812 - 6CAP H82 191 4.336 -0.202 2.896 - 6CAP H83 192 4.190 -0.166 2.498 - 6CAP H84 193 4.154 -0.324 2.560 - 6CAP H85 194 4.320 -0.273 2.535 - 6CAP H86 195 4.172 0.012 2.643 - 6CAP H87 196 4.254 0.013 2.806 - 6CAP H88 197 4.346 -0.015 2.661 - 4.35906 4.35906 4.35906 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142000.0 - 197 - 1TET C1 1 3.602 1.051 2.061 - 1TET O1 2 3.487 1.048 2.016 - 1TET C2 3 3.627 1.116 2.195 - 1TET C3 4 3.526 1.153 2.285 - 1TET C4 5 3.553 1.213 2.412 - 1TET C5 6 3.684 1.228 2.455 - 1TET C6 7 3.716 1.288 2.587 - 1TET C7 8 3.804 1.234 2.679 - 1TET C8 9 3.832 1.301 2.803 - 1TET C9 10 3.769 1.419 2.838 - 1TET O2 11 3.801 1.469 2.964 - 1TET C10 12 3.727 1.588 3.007 - 1TET C11 13 3.669 1.469 2.745 - 1TET C12 14 3.651 1.404 2.620 - 1TET C13 15 3.881 1.106 2.668 - 1TET C14 16 4.020 1.099 2.695 - 1TET C15 17 4.089 0.976 2.687 - 1TET C16 18 4.016 0.865 2.651 - 1TET C17 19 3.877 0.860 2.617 - 1TET C18 20 3.816 0.990 2.629 - 1TET C19 21 3.816 0.729 2.571 - 1TET N1 22 3.698 0.745 2.491 - 1TET C20 23 3.764 0.644 2.685 - 1TET C21 24 3.786 1.179 2.370 - 1TET C22 25 3.759 1.127 2.240 - 1TET H1 26 3.424 1.139 2.249 - 1TET H2 27 3.469 1.244 2.472 - 1TET H3 28 3.913 1.267 2.867 - 1TET H4 29 3.728 1.668 2.933 - 1TET H5 30 3.771 1.624 3.101 - 1TET H6 31 3.624 1.563 3.032 - 1TET H7 32 3.606 1.557 2.760 - 1TET H8 33 3.575 1.444 2.552 - 1TET H9 34 4.071 1.192 2.721 - 1TET H10 35 4.197 0.967 2.698 - 1TET H11 36 4.082 0.779 2.638 - 1TET H12 37 3.712 0.981 2.600 - 1TET H13 38 3.886 0.673 2.507 - 1TET H14 39 3.614 0.698 2.528 - 1TET H15 40 3.716 0.549 2.660 - 1TET H16 41 3.688 0.696 2.744 - 1TET H17 42 3.853 0.619 2.743 - 1TET H18 43 3.890 1.188 2.397 - 1TET H19 44 3.841 1.092 2.178 - 2TET C23 45 3.702 0.778 2.360 - 2TET O3 46 3.810 0.802 2.300 - 2TET C24 47 3.580 0.764 2.284 - 2TET C25 48 3.454 0.804 2.338 - 2TET C26 49 3.348 0.783 2.257 - 2TET C27 50 3.354 0.750 2.121 - 2TET C28 51 3.231 0.741 2.029 - 2TET C29 52 3.105 0.695 2.076 - 2TET C30 53 2.999 0.686 1.981 - 2TET C31 54 3.015 0.730 1.852 - 2TET O4 55 2.906 0.708 1.780 - 2TET C32 56 2.906 0.756 1.639 - 2TET C33 57 3.137 0.769 1.806 - 2TET C34 58 3.244 0.786 1.897 - 2TET C35 59 3.081 0.638 2.213 - 2TET C36 60 2.973 0.677 2.290 - 2TET C37 61 2.960 0.631 2.422 - 2TET C38 62 3.048 0.539 2.476 - 2TET C39 63 3.160 0.496 2.398 - 2TET C40 64 3.170 0.544 2.263 - 2TET C41 65 3.254 0.397 2.454 - 2TET N2 66 3.378 0.385 2.371 - 2TET C42 67 3.202 0.256 2.466 - 2TET C43 68 3.476 0.717 2.070 - 2TET C44 69 3.588 0.718 2.153 - 2TET H20 70 3.447 0.838 2.440 - 2TET H21 71 3.256 0.802 2.313 - 2TET H22 72 2.904 0.656 2.023 - 2TET H23 73 2.991 0.708 1.588 - 2TET H24 74 2.923 0.863 1.639 - 2TET H25 75 2.815 0.721 1.591 - 2TET H26 76 3.159 0.788 1.701 - 2TET H27 77 3.338 0.821 1.859 - 2TET H28 78 2.903 0.745 2.241 - 2TET H29 79 2.867 0.665 2.466 - 2TET H30 80 3.033 0.499 2.575 - 2TET H31 81 3.261 0.513 2.213 - 2TET H32 82 3.288 0.438 2.549 - 2TET H33 83 3.379 0.311 2.302 - 2TET H34 84 3.104 0.268 2.516 - 2TET H35 85 3.267 0.195 2.529 - 2TET H36 86 3.186 0.211 2.368 - 2TET H37 87 3.492 0.685 1.968 - 2TET H38 88 3.679 0.692 2.099 - 3TET C45 89 3.506 0.434 2.397 - 3TET O5 90 3.524 0.493 2.501 - 3TET C46 91 3.622 0.414 2.300 - 3TET C47 92 3.752 0.455 2.333 - 3TET C48 93 3.858 0.428 2.253 - 3TET C49 94 3.845 0.365 2.129 - 3TET C50 95 3.952 0.344 2.026 - 3TET C51 96 3.975 0.221 1.961 - 3TET C52 97 4.069 0.210 1.852 - 3TET C53 98 4.148 0.321 1.809 - 3TET O6 99 4.238 0.308 1.703 - 3TET C54 100 4.356 0.382 1.716 - 3TET C55 101 4.128 0.437 1.878 - 3TET C56 102 4.034 0.452 1.982 - 3TET C57 103 3.911 0.092 2.004 - 3TET C58 104 3.847 0.021 1.904 - 3TET C59 105 3.798 -0.105 1.940 - 3TET C60 106 3.813 -0.154 2.070 - 3TET C61 107 3.872 -0.084 2.171 - 3TET C62 108 3.927 0.042 2.137 - 3TET C63 109 3.874 -0.137 2.314 - 3TET N3 110 3.855 -0.022 2.408 - 3TET C64 111 4.013 -0.205 2.345 - 3TET C65 112 3.712 0.321 2.097 - 3TET C66 113 3.604 0.340 2.183 - 3TET H39 114 3.766 0.510 2.426 - 3TET H40 115 3.955 0.471 2.277 - 3TET H41 116 4.097 0.115 1.806 - 3TET H42 117 4.439 0.334 1.664 - 3TET H43 118 4.389 0.394 1.821 - 3TET H44 119 4.336 0.480 1.672 - 3TET H45 120 4.183 0.523 1.844 - 3TET H46 121 4.015 0.552 2.022 - 3TET H47 122 3.841 0.054 1.801 - 3TET H48 123 3.750 -0.168 1.867 - 3TET H49 124 3.765 -0.249 2.088 - 3TET H50 125 3.983 0.086 2.219 - 3TET H51 126 3.792 -0.209 2.323 - 3TET H52 127 3.929 0.002 2.473 - 3TET H53 128 4.097 -0.136 2.336 - 3TET H54 129 4.028 -0.277 2.264 - 3TET H55 130 4.006 -0.248 2.444 - 3TET H56 131 3.699 0.266 2.005 - 3TET H57 132 3.507 0.297 2.163 - 4TET C67 133 3.732 0.035 2.430 - 4TET O7 134 3.641 -0.001 2.358 - 4TET C68 135 3.705 0.131 2.539 - 4TET C69 136 3.572 0.146 2.586 - 4TET C70 137 3.543 0.221 2.702 - 4TET C71 138 3.638 0.298 2.757 - 4TET C72 139 3.612 0.386 2.878 - 4TET C73 140 3.677 0.386 3.004 - 4TET C74 141 3.627 0.463 3.109 - 4TET C75 142 3.521 0.551 3.088 - 4TET O8 143 3.479 0.628 3.192 - 4TET C76 144 3.461 0.771 3.175 - 4TET C77 145 3.450 0.547 2.962 - 4TET C78 146 3.496 0.462 2.864 - 4TET C79 147 3.800 0.309 3.041 - 4TET C80 148 3.915 0.362 3.112 - 4TET C81 149 4.025 0.282 3.147 - 4TET C82 150 4.027 0.148 3.105 - 4TET C83 151 3.923 0.100 3.029 - 4TET C84 152 3.814 0.181 3.003 - 4TET C85 153 3.933 -0.045 2.970 - 4TET N4 154 3.948 -0.019 2.822 - 4TET C86 155 3.814 -0.136 3.002 - 4TET C87 156 3.769 0.286 2.705 - 4TET C88 157 3.805 0.208 2.592 - 4TET H58 158 3.492 0.091 2.539 - 4TET H59 159 3.439 0.225 2.736 - 4TET H60 160 3.679 0.463 3.204 - 4TET H61 161 3.414 0.820 3.261 - 4TET H62 162 3.395 0.791 3.091 - 4TET H63 163 3.553 0.828 3.161 - 4TET H64 164 3.365 0.612 2.944 - 4TET H65 165 3.439 0.455 2.772 - 4TET H66 166 3.920 0.466 3.144 - 4TET H67 167 4.115 0.326 3.188 - 4TET H68 168 4.112 0.084 3.128 - 4TET H69 169 3.744 0.139 2.931 - 4TET H70 170 4.026 -0.087 3.008 - 4TET H71 171 3.860 0.012 2.781 - 4TET H72 172 3.818 -0.155 3.111 - 4TET H73 173 3.835 -0.223 2.940 - 4TET H74 174 3.717 -0.097 2.969 - 4TET H75 175 3.847 0.350 2.744 - 4TET H76 176 3.907 0.202 2.557 - 5CAP C89 177 3.699 0.944 1.863 - 5CAP O9 178 3.711 1.016 1.990 - 5CAP H77 179 3.624 0.864 1.871 - 5CAP H78 180 3.799 0.899 1.851 - 5CAP H79 181 3.680 1.004 1.773 - 6CAP C90 182 4.304 -0.182 2.678 - 6CAP C91 183 4.313 -0.049 2.748 - 6CAP C92 184 4.346 0.069 2.656 - 6CAP C93 185 4.416 -0.063 2.860 - 6CAP O10 186 4.188 -0.025 2.818 - 6CAP C94 187 4.070 -0.018 2.751 - 6CAP O11 188 4.051 -0.008 2.629 - 6CAP H80 189 4.309 -0.261 2.754 - 6CAP H81 190 4.389 -0.190 2.611 - 6CAP H82 191 4.213 -0.200 2.619 - 6CAP H83 192 4.359 0.163 2.710 - 6CAP H84 193 4.266 0.087 2.584 - 6CAP H85 194 4.433 0.047 2.595 - 6CAP H86 195 4.513 -0.093 2.819 - 6CAP H87 196 4.434 0.030 2.916 - 6CAP H88 197 4.392 -0.138 2.937 - 4.34377 4.34377 4.34377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148000.0 - 197 - 1TET C1 1 3.489 1.560 2.666 - 1TET O1 2 3.547 1.640 2.742 - 1TET C2 3 3.563 1.431 2.656 - 1TET C3 4 3.519 1.330 2.564 - 1TET C4 5 3.571 1.199 2.566 - 1TET C5 6 3.676 1.169 2.653 - 1TET C6 7 3.724 1.029 2.664 - 1TET C7 8 3.804 0.963 2.566 - 1TET C8 9 3.852 0.839 2.591 - 1TET C9 10 3.842 0.777 2.714 - 1TET O2 11 3.891 0.644 2.728 - 1TET C10 12 3.910 0.596 2.860 - 1TET C11 13 3.775 0.849 2.814 - 1TET C12 14 3.718 0.970 2.792 - 1TET C13 15 3.839 1.028 2.438 - 1TET C14 16 3.887 1.163 2.431 - 1TET C15 17 3.923 1.217 2.310 - 1TET C16 18 3.914 1.145 2.192 - 1TET C17 19 3.869 1.012 2.191 - 1TET C18 20 3.836 0.952 2.319 - 1TET C19 21 3.853 0.936 2.059 - 1TET N1 22 3.720 0.876 2.049 - 1TET C20 23 3.952 0.819 2.049 - 1TET C21 24 3.726 1.272 2.737 - 1TET C22 25 3.670 1.399 2.745 - 1TET H1 26 3.430 1.354 2.505 - 1TET H2 27 3.531 1.123 2.501 - 1TET H3 28 3.918 0.777 2.530 - 1TET H4 29 3.961 0.500 2.853 - 1TET H5 30 3.816 0.590 2.916 - 1TET H6 31 3.976 0.659 2.921 - 1TET H7 32 3.766 0.799 2.910 - 1TET H8 33 3.666 1.025 2.869 - 1TET H9 34 3.895 1.232 2.515 - 1TET H10 35 3.956 1.320 2.305 - 1TET H11 36 3.942 1.191 2.096 - 1TET H12 37 3.807 0.848 2.324 - 1TET H13 38 3.874 1.007 1.980 - 1TET H14 39 3.692 0.819 2.128 - 1TET H15 40 4.054 0.858 2.054 - 1TET H16 41 3.946 0.762 1.956 - 1TET H17 42 3.944 0.751 2.134 - 1TET H18 43 3.810 1.248 2.802 - 1TET H19 44 3.701 1.473 2.817 - 2TET C23 45 3.612 0.951 2.003 - 2TET O3 46 3.631 1.045 1.924 - 2TET C24 47 3.477 0.902 2.020 - 2TET C25 48 3.441 0.769 1.992 - 2TET C26 49 3.307 0.720 2.021 - 2TET C27 50 3.210 0.818 2.058 - 2TET C28 51 3.077 0.770 2.095 - 2TET C29 52 3.053 0.664 2.187 - 2TET C30 53 2.922 0.624 2.210 - 2TET C31 54 2.814 0.690 2.150 - 2TET O4 55 2.688 0.657 2.188 - 2TET C32 56 2.590 0.634 2.085 - 2TET C33 57 2.836 0.789 2.052 - 2TET C34 58 2.969 0.829 2.030 - 2TET C35 59 3.155 0.604 2.270 - 2TET C36 60 3.154 0.462 2.286 - 2TET C37 61 3.258 0.400 2.358 - 2TET C38 62 3.364 0.470 2.413 - 2TET C39 63 3.364 0.607 2.401 - 2TET C40 64 3.260 0.674 2.332 - 2TET C41 65 3.481 0.690 2.461 - 2TET N2 66 3.605 0.620 2.447 - 2TET C42 67 3.452 0.715 2.605 - 2TET C43 68 3.245 0.952 2.081 - 2TET C44 69 3.380 0.994 2.066 - 2TET H20 70 3.511 0.693 1.959 - 2TET H21 71 3.278 0.617 2.010 - 2TET H22 72 2.903 0.542 2.280 - 2TET H23 73 2.538 0.724 2.055 - 2TET H24 74 2.505 0.579 2.127 - 2TET H25 75 2.625 0.581 1.996 - 2TET H26 76 2.755 0.842 2.002 - 2TET H27 77 2.992 0.897 1.948 - 2TET H28 78 3.083 0.393 2.242 - 2TET H29 79 3.255 0.292 2.365 - 2TET H30 80 3.445 0.410 2.453 - 2TET H31 81 3.260 0.782 2.322 - 2TET H32 82 3.485 0.781 2.400 - 2TET H33 83 3.632 0.558 2.522 - 2TET H34 84 3.366 0.781 2.606 - 2TET H35 85 3.535 0.770 2.652 - 2TET H36 86 3.445 0.619 2.657 - 2TET H37 87 3.168 1.019 2.115 - 2TET H38 88 3.398 1.100 2.087 - 3TET C45 89 3.671 0.609 2.331 - 3TET O5 90 3.621 0.651 2.224 - 3TET C46 91 3.797 0.532 2.321 - 3TET C47 92 3.860 0.473 2.433 - 3TET C48 93 3.972 0.388 2.415 - 3TET C49 94 4.024 0.364 2.286 - 3TET C50 95 4.139 0.276 2.250 - 3TET C51 96 4.142 0.173 2.147 - 3TET C52 97 4.267 0.118 2.113 - 3TET C53 98 4.388 0.156 2.172 - 3TET O6 99 4.515 0.115 2.137 - 3TET C54 100 4.539 0.085 1.994 - 3TET C55 101 4.383 0.249 2.272 - 3TET C56 102 4.264 0.302 2.313 - 3TET C57 103 4.017 0.122 2.084 - 3TET C58 104 4.011 0.102 1.948 - 3TET C59 105 3.894 0.048 1.884 - 3TET C60 106 3.785 0.015 1.961 - 3TET C61 107 3.787 0.036 2.102 - 3TET C62 108 3.903 0.083 2.161 - 3TET C63 109 3.663 -0.013 2.183 - 3TET N3 110 3.669 0.039 2.323 - 3TET C64 111 3.642 -0.165 2.188 - 3TET C65 112 3.955 0.424 2.175 - 3TET C66 113 3.844 0.504 2.193 - 3TET H39 114 3.820 0.495 2.531 - 3TET H40 115 4.014 0.343 2.505 - 3TET H41 116 4.279 0.042 2.036 - 3TET H42 117 4.517 -0.021 1.979 - 3TET H43 118 4.645 0.099 1.973 - 3TET H44 119 4.484 0.153 1.929 - 3TET H45 120 4.478 0.276 2.318 - 3TET H46 121 4.258 0.377 2.391 - 3TET H47 122 4.095 0.120 1.880 - 3TET H48 123 3.901 0.028 1.778 - 3TET H49 124 3.703 -0.039 1.913 - 3TET H50 125 3.923 0.101 2.267 - 3TET H51 126 3.573 0.035 2.143 - 3TET H52 127 3.757 0.083 2.349 - 3TET H53 128 3.603 -0.196 2.090 - 3TET H54 129 3.568 -0.196 2.262 - 3TET H55 130 3.740 -0.212 2.196 - 3TET H56 131 3.989 0.407 2.073 - 3TET H57 132 3.805 0.537 2.097 - 4TET C67 133 3.565 0.059 2.404 - 4TET O7 134 3.457 0.012 2.380 - 4TET C68 135 3.580 0.145 2.525 - 4TET C69 136 3.481 0.155 2.620 - 4TET C70 137 3.496 0.229 2.741 - 4TET C71 138 3.615 0.293 2.769 - 4TET C72 139 3.639 0.362 2.897 - 4TET C73 140 3.756 0.337 2.982 - 4TET C74 141 3.768 0.412 3.105 - 4TET C75 142 3.676 0.518 3.134 - 4TET O8 143 3.678 0.593 3.247 - 4TET C76 144 3.723 0.738 3.235 - 4TET C77 145 3.572 0.543 3.042 - 4TET C78 146 3.553 0.465 2.926 - 4TET C79 147 3.856 0.235 2.957 - 4TET C80 148 3.988 0.263 2.963 - 4TET C81 149 4.085 0.172 2.939 - 4TET C82 150 4.048 0.050 2.886 - 4TET C83 151 3.914 0.014 2.878 - 4TET C84 152 3.820 0.108 2.915 - 4TET C85 153 3.878 -0.126 2.833 - 4TET N4 154 3.835 -0.121 2.697 - 4TET C86 155 3.767 -0.202 2.915 - 4TET C87 156 3.713 0.286 2.674 - 4TET C88 157 3.703 0.222 2.552 - 4TET H58 158 3.381 0.111 2.615 - 4TET H59 159 3.421 0.240 2.818 - 4TET H60 160 3.837 0.394 3.187 - 4TET H61 161 3.645 0.806 3.200 - 4TET H62 162 3.810 0.749 3.170 - 4TET H63 163 3.752 0.774 3.334 - 4TET H64 164 3.498 0.618 3.068 - 4TET H65 165 3.477 0.494 2.854 - 4TET H66 166 4.018 0.359 3.005 - 4TET H67 167 4.191 0.198 2.943 - 4TET H68 168 4.114 -0.031 2.855 - 4TET H69 169 3.715 0.083 2.906 - 4TET H70 170 3.962 -0.195 2.838 - 4TET H71 171 3.753 -0.063 2.674 - 4TET H72 172 3.773 -0.299 2.865 - 4TET H73 173 3.674 -0.145 2.907 - 4TET H74 174 3.802 -0.215 3.018 - 4TET H75 175 3.810 0.333 2.694 - 4TET H76 176 3.790 0.227 2.488 - 5CAP C89 177 3.319 1.714 2.617 - 5CAP O9 178 3.361 1.583 2.611 - 5CAP H77 179 3.269 1.743 2.524 - 5CAP H78 180 3.398 1.790 2.631 - 5CAP H79 181 3.248 1.722 2.699 - 6CAP C90 182 4.129 -0.140 2.377 - 6CAP C91 183 4.164 -0.122 2.527 - 6CAP C92 184 4.207 0.023 2.551 - 6CAP C93 185 4.267 -0.221 2.571 - 6CAP O10 186 4.056 -0.150 2.621 - 6CAP C94 187 3.932 -0.101 2.600 - 6CAP O11 188 3.891 -0.054 2.496 - 6CAP H80 189 4.220 -0.149 2.316 - 6CAP H81 190 4.077 -0.058 2.330 - 6CAP H82 191 4.078 -0.234 2.358 - 6CAP H83 192 4.126 0.090 2.519 - 6CAP H84 193 4.297 0.035 2.490 - 6CAP H85 194 4.231 0.036 2.657 - 6CAP H86 195 4.311 -0.195 2.668 - 6CAP H87 196 4.225 -0.322 2.573 - 6CAP H88 197 4.355 -0.212 2.507 - 4.36696 4.36696 4.36696 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150000.0 - 197 - 1TET C1 1 3.937 1.846 2.355 - 1TET O1 2 4.051 1.808 2.336 - 1TET C2 3 3.848 1.793 2.460 - 1TET C3 4 3.886 1.678 2.534 - 1TET C4 5 3.804 1.634 2.643 - 1TET C5 6 3.692 1.700 2.681 - 1TET C6 7 3.608 1.663 2.795 - 1TET C7 8 3.570 1.528 2.815 - 1TET C8 9 3.491 1.492 2.927 - 1TET C9 10 3.462 1.590 3.025 - 1TET O2 11 3.389 1.570 3.141 - 1TET C10 12 3.419 1.447 3.207 - 1TET C11 13 3.500 1.723 3.002 - 1TET C12 14 3.567 1.760 2.887 - 1TET C13 15 3.598 1.420 2.710 - 1TET C14 16 3.634 1.293 2.767 - 1TET C15 17 3.666 1.193 2.679 - 1TET C16 18 3.659 1.213 2.539 - 1TET C17 19 3.612 1.331 2.483 - 1TET C18 20 3.579 1.434 2.572 - 1TET C19 21 3.610 1.357 2.332 - 1TET N1 22 3.554 1.242 2.262 - 1TET C20 23 3.748 1.387 2.280 - 1TET C21 24 3.656 1.810 2.603 - 1TET C22 25 3.729 1.855 2.500 - 1TET H1 26 3.977 1.626 2.510 - 1TET H2 27 3.827 1.544 2.700 - 1TET H3 28 3.453 1.390 2.922 - 1TET H4 29 3.358 1.428 3.296 - 1TET H5 30 3.521 1.441 3.241 - 1TET H6 31 3.419 1.362 3.139 - 1TET H7 32 3.470 1.798 3.075 - 1TET H8 33 3.580 1.866 2.867 - 1TET H9 34 3.647 1.290 2.875 - 1TET H10 35 3.705 1.101 2.721 - 1TET H11 36 3.686 1.128 2.476 - 1TET H12 37 3.542 1.531 2.543 - 1TET H13 38 3.545 1.443 2.319 - 1TET H14 39 3.600 1.154 2.281 - 1TET H15 40 3.794 1.471 2.333 - 1TET H16 41 3.745 1.417 2.175 - 1TET H17 42 3.817 1.302 2.283 - 1TET H18 43 3.568 1.865 2.633 - 1TET H19 44 3.694 1.945 2.449 - 2TET C23 45 3.442 1.240 2.185 - 2TET O3 46 3.375 1.342 2.159 - 2TET C24 47 3.395 1.114 2.124 - 2TET C25 48 3.476 0.995 2.122 - 2TET C26 49 3.413 0.877 2.084 - 2TET C27 50 3.286 0.873 2.026 - 2TET C28 51 3.231 0.749 1.977 - 2TET C29 52 3.226 0.626 2.045 - 2TET C30 53 3.179 0.510 1.969 - 2TET C31 54 3.154 0.520 1.834 - 2TET O4 55 3.122 0.417 1.752 - 2TET C32 56 3.155 0.285 1.797 - 2TET C33 57 3.149 0.641 1.773 - 2TET C34 58 3.199 0.752 1.840 - 2TET C35 59 3.246 0.618 2.192 - 2TET C36 60 3.198 0.717 2.276 - 2TET C37 61 3.210 0.708 2.414 - 2TET C38 62 3.275 0.601 2.472 - 2TET C39 63 3.337 0.501 2.390 - 2TET C40 64 3.316 0.508 2.252 - 2TET C41 65 3.408 0.381 2.455 - 2TET N2 66 3.528 0.335 2.386 - 2TET C42 67 3.307 0.272 2.458 - 2TET C43 68 3.210 0.989 2.022 - 2TET C44 69 3.259 1.106 2.077 - 2TET H20 70 3.577 0.981 2.156 - 2TET H21 71 3.476 0.788 2.085 - 2TET H22 72 3.171 0.411 2.014 - 2TET H23 73 3.136 0.212 1.718 - 2TET H24 74 3.088 0.252 1.877 - 2TET H25 75 3.259 0.276 1.827 - 2TET H26 76 3.129 0.651 1.667 - 2TET H27 77 3.205 0.845 1.786 - 2TET H28 78 3.143 0.806 2.245 - 2TET H29 79 3.180 0.783 2.487 - 2TET H30 80 3.277 0.585 2.580 - 2TET H31 81 3.370 0.438 2.188 - 2TET H32 82 3.433 0.413 2.557 - 2TET H33 83 3.516 0.272 2.306 - 2TET H34 84 3.283 0.236 2.358 - 2TET H35 85 3.206 0.291 2.499 - 2TET H36 86 3.338 0.190 2.522 - 2TET H37 87 3.111 0.997 1.979 - 2TET H38 88 3.199 1.195 2.084 - 3TET C45 89 3.658 0.380 2.423 - 3TET O5 90 3.680 0.483 2.493 - 3TET C46 91 3.767 0.313 2.354 - 3TET C47 92 3.901 0.333 2.400 - 3TET C48 93 4.006 0.266 2.324 - 3TET C49 94 3.983 0.186 2.209 - 3TET C50 95 4.094 0.134 2.114 - 3TET C51 96 4.087 0.021 2.023 - 3TET C52 97 4.207 -0.016 1.954 - 3TET C53 98 4.324 0.057 1.966 - 3TET O6 99 4.441 0.034 1.900 - 3TET C54 100 4.426 -0.044 1.780 - 3TET C55 101 4.325 0.163 2.053 - 3TET C56 102 4.216 0.201 2.127 - 3TET C57 103 3.967 -0.057 1.994 - 3TET C58 104 3.905 -0.063 1.868 - 3TET C59 105 3.793 -0.141 1.841 - 3TET C60 106 3.738 -0.211 1.946 - 3TET C61 107 3.799 -0.211 2.081 - 3TET C62 108 3.912 -0.133 2.099 - 3TET C63 109 3.738 -0.291 2.196 - 3TET N3 110 3.742 -0.212 2.316 - 3TET C64 111 3.811 -0.426 2.217 - 3TET C65 112 3.846 0.166 2.180 - 3TET C66 113 3.747 0.228 2.246 - 3TET H39 114 3.924 0.388 2.489 - 3TET H40 115 4.108 0.277 2.358 - 3TET H41 116 4.192 -0.102 1.889 - 3TET H42 117 4.390 -0.146 1.794 - 3TET H43 118 4.526 -0.044 1.735 - 3TET H44 119 4.355 0.009 1.715 - 3TET H45 120 4.417 0.219 2.059 - 3TET H46 121 4.229 0.294 2.183 - 3TET H47 122 3.939 -0.010 1.781 - 3TET H48 123 3.746 -0.145 1.743 - 3TET H49 124 3.647 -0.265 1.924 - 3TET H50 125 3.951 -0.144 2.200 - 3TET H51 126 3.637 -0.318 2.165 - 3TET H52 127 3.821 -0.225 2.380 - 3TET H53 128 3.775 -0.471 2.311 - 3TET H54 129 3.918 -0.410 2.228 - 3TET H55 130 3.792 -0.494 2.133 - 3TET H56 131 3.826 0.113 2.087 - 3TET H57 132 3.650 0.209 2.198 - 4TET C67 133 3.639 -0.134 2.361 - 4TET O7 134 3.541 -0.122 2.292 - 4TET C68 135 3.658 -0.049 2.481 - 4TET C69 136 3.546 -0.006 2.551 - 4TET C70 137 3.565 0.083 2.663 - 4TET C71 138 3.691 0.126 2.706 - 4TET C72 139 3.712 0.215 2.826 - 4TET C73 140 3.791 0.175 2.934 - 4TET C74 141 3.803 0.270 3.033 - 4TET C75 142 3.734 0.395 3.035 - 4TET O8 143 3.732 0.485 3.138 - 4TET C76 144 3.821 0.472 3.246 - 4TET C77 145 3.668 0.433 2.920 - 4TET C78 146 3.657 0.344 2.816 - 4TET C79 147 3.862 0.045 2.950 - 4TET C80 148 3.993 0.040 2.999 - 4TET C81 149 4.063 -0.079 3.009 - 4TET C82 150 3.995 -0.196 2.981 - 4TET C83 151 3.867 -0.199 2.930 - 4TET C84 152 3.797 -0.076 2.919 - 4TET C85 153 3.800 -0.332 2.901 - 4TET N4 154 3.779 -0.337 2.758 - 4TET C86 155 3.671 -0.365 2.983 - 4TET C87 156 3.801 0.081 2.629 - 4TET C88 157 3.785 -0.001 2.520 - 4TET H58 158 3.445 -0.039 2.529 - 4TET H59 159 3.483 0.126 2.719 - 4TET H60 160 3.866 0.255 3.120 - 4TET H61 161 3.808 0.377 3.300 - 4TET H62 162 3.804 0.547 3.323 - 4TET H63 163 3.927 0.469 3.221 - 4TET H64 164 3.621 0.530 2.917 - 4TET H65 165 3.594 0.374 2.732 - 4TET H66 166 4.040 0.134 3.027 - 4TET H67 167 4.169 -0.083 3.029 - 4TET H68 168 4.059 -0.284 2.990 - 4TET H69 169 3.693 -0.077 2.888 - 4TET H70 170 3.876 -0.407 2.925 - 4TET H71 171 3.715 -0.268 2.717 - 4TET H72 172 3.680 -0.355 3.092 - 4TET H73 173 3.642 -0.469 2.960 - 4TET H74 174 3.583 -0.303 2.962 - 4TET H75 175 3.897 0.124 2.654 - 4TET H76 176 3.880 -0.026 2.473 - 5CAP C89 177 3.970 2.023 2.199 - 5CAP O9 178 3.882 1.949 2.285 - 5CAP H77 179 3.922 2.107 2.146 - 5CAP H78 180 4.014 1.959 2.123 - 5CAP H79 181 4.058 2.055 2.255 - 6CAP C90 182 4.241 -0.425 2.714 - 6CAP C91 183 4.123 -0.366 2.641 - 6CAP C92 184 4.120 -0.437 2.504 - 6CAP C93 185 4.136 -0.213 2.633 - 6CAP O10 186 4.010 -0.396 2.725 - 6CAP C94 187 3.888 -0.360 2.673 - 6CAP O11 188 3.855 -0.332 2.560 - 6CAP H80 189 4.263 -0.383 2.812 - 6CAP H81 190 4.333 -0.420 2.655 - 6CAP H82 191 4.232 -0.534 2.720 - 6CAP H83 192 4.087 -0.539 2.522 - 6CAP H84 193 4.215 -0.438 2.451 - 6CAP H85 194 4.048 -0.402 2.430 - 6CAP H86 195 4.060 -0.175 2.564 - 6CAP H87 196 4.130 -0.174 2.735 - 6CAP H88 197 4.231 -0.177 2.594 - 4.34007 4.34007 4.34007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156000.0 - 197 - 1TET C1 1 3.372 1.138 2.203 - 1TET O1 2 3.252 1.110 2.205 - 1TET C2 3 3.448 1.160 2.329 - 1TET C3 4 3.382 1.166 2.451 - 1TET C4 5 3.453 1.206 2.566 - 1TET C5 6 3.587 1.238 2.559 - 1TET C6 7 3.653 1.285 2.684 - 1TET C7 8 3.795 1.252 2.715 - 1TET C8 9 3.856 1.330 2.820 - 1TET C9 10 3.790 1.426 2.896 - 1TET O2 11 3.859 1.483 2.996 - 1TET C10 12 3.788 1.536 3.105 - 1TET C11 13 3.653 1.445 2.875 - 1TET C12 14 3.585 1.378 2.770 - 1TET C13 15 3.880 1.151 2.647 - 1TET C14 16 4.011 1.178 2.605 - 1TET C15 17 4.094 1.084 2.543 - 1TET C16 18 4.045 0.958 2.522 - 1TET C17 19 3.916 0.925 2.566 - 1TET C18 20 3.834 1.018 2.628 - 1TET C19 21 3.875 0.780 2.542 - 1TET N1 22 3.758 0.776 2.457 - 1TET C20 23 3.845 0.700 2.669 - 1TET C21 24 3.652 1.225 2.437 - 1TET C22 25 3.587 1.188 2.326 - 1TET H1 26 3.275 1.148 2.464 - 1TET H2 27 3.398 1.212 2.660 - 1TET H3 28 3.963 1.327 2.839 - 1TET H4 29 3.717 1.460 3.141 - 1TET H5 30 3.732 1.627 3.077 - 1TET H6 31 3.862 1.562 3.180 - 1TET H7 32 3.588 1.513 2.930 - 1TET H8 33 3.482 1.410 2.749 - 1TET H9 34 4.043 1.281 2.610 - 1TET H10 35 4.191 1.109 2.502 - 1TET H11 36 4.109 0.888 2.470 - 1TET H12 37 3.735 1.002 2.669 - 1TET H13 38 3.961 0.732 2.495 - 1TET H14 39 3.668 0.747 2.494 - 1TET H15 40 3.929 0.694 2.740 - 1TET H16 41 3.818 0.598 2.639 - 1TET H17 42 3.754 0.741 2.714 - 1TET H18 43 3.756 1.252 2.427 - 1TET H19 44 3.636 1.177 2.229 - 2TET C23 45 3.766 0.775 2.320 - 2TET O3 46 3.872 0.781 2.261 - 2TET C24 47 3.642 0.761 2.243 - 2TET C25 48 3.516 0.809 2.294 - 2TET C26 49 3.402 0.799 2.213 - 2TET C27 50 3.408 0.734 2.087 - 2TET C28 51 3.289 0.724 1.995 - 2TET C29 52 3.160 0.678 2.046 - 2TET C30 53 3.056 0.667 1.943 - 2TET C31 54 3.076 0.696 1.806 - 2TET O4 55 2.983 0.682 1.711 - 2TET C32 56 2.852 0.646 1.751 - 2TET C33 57 3.198 0.742 1.761 - 2TET C34 58 3.302 0.759 1.853 - 2TET C35 59 3.126 0.637 2.183 - 2TET C36 60 3.033 0.709 2.255 - 2TET C37 61 3.010 0.680 2.394 - 2TET C38 62 3.089 0.586 2.452 - 2TET C39 63 3.190 0.516 2.386 - 2TET C40 64 3.204 0.541 2.248 - 2TET C41 65 3.275 0.413 2.460 - 2TET N2 66 3.392 0.378 2.378 - 2TET C42 67 3.189 0.285 2.486 - 2TET C43 68 3.527 0.695 2.038 - 2TET C44 69 3.645 0.702 2.115 - 2TET H20 70 3.511 0.859 2.390 - 2TET H21 71 3.305 0.833 2.250 - 2TET H22 72 2.968 0.624 1.990 - 2TET H23 73 2.811 0.734 1.801 - 2TET H24 74 2.853 0.559 1.818 - 2TET H25 75 2.792 0.615 1.665 - 2TET H26 76 3.202 0.768 1.655 - 2TET H27 77 3.397 0.802 1.823 - 2TET H28 78 2.974 0.791 2.213 - 2TET H29 79 2.935 0.730 2.456 - 2TET H30 80 3.075 0.562 2.558 - 2TET H31 81 3.286 0.494 2.195 - 2TET H32 82 3.301 0.451 2.560 - 2TET H33 83 3.381 0.294 2.320 - 2TET H34 84 3.158 0.236 2.393 - 2TET H35 85 3.101 0.311 2.545 - 2TET H36 86 3.246 0.212 2.544 - 2TET H37 87 3.539 0.644 1.942 - 2TET H38 88 3.740 0.663 2.077 - 3TET C45 89 3.515 0.436 2.397 - 3TET O5 90 3.528 0.525 2.479 - 3TET C46 91 3.630 0.402 2.309 - 3TET C47 92 3.766 0.439 2.337 - 3TET C48 93 3.869 0.403 2.252 - 3TET C49 94 3.846 0.333 2.129 - 3TET C50 95 3.961 0.301 2.044 - 3TET C51 96 3.978 0.172 1.987 - 3TET C52 97 4.094 0.148 1.911 - 3TET C53 98 4.190 0.244 1.880 - 3TET O6 99 4.306 0.225 1.808 - 3TET C54 100 4.334 0.102 1.751 - 3TET C55 101 4.173 0.368 1.937 - 3TET C56 102 4.065 0.392 2.012 - 3TET C57 103 3.887 0.053 2.010 - 3TET C58 104 3.834 -0.014 1.900 - 3TET C59 105 3.743 -0.117 1.917 - 3TET C60 106 3.715 -0.168 2.047 - 3TET C61 107 3.768 -0.102 2.155 - 3TET C62 108 3.851 0.013 2.138 - 3TET C63 109 3.752 -0.154 2.304 - 3TET N3 110 3.745 -0.042 2.395 - 3TET C64 111 3.876 -0.244 2.336 - 3TET C65 112 3.714 0.311 2.100 - 3TET C66 113 3.609 0.339 2.187 - 3TET H39 114 3.793 0.492 2.427 - 3TET H40 115 3.969 0.434 2.278 - 3TET H41 116 4.108 0.050 1.865 - 3TET H42 117 4.250 0.077 1.686 - 3TET H43 118 4.345 0.031 1.834 - 3TET H44 119 4.429 0.101 1.696 - 3TET H45 120 4.248 0.444 1.918 - 3TET H46 121 4.066 0.490 2.057 - 3TET H47 122 3.850 0.024 1.799 - 3TET H48 123 3.705 -0.173 1.832 - 3TET H49 124 3.661 -0.262 2.058 - 3TET H50 125 3.896 0.071 2.218 - 3TET H51 126 3.660 -0.212 2.314 - 3TET H52 127 3.826 -0.020 2.454 - 3TET H53 128 3.889 -0.327 2.265 - 3TET H54 129 3.861 -0.289 2.435 - 3TET H55 130 3.970 -0.189 2.340 - 3TET H56 131 3.680 0.273 2.003 - 3TET H57 132 3.510 0.306 2.155 - 4TET C67 133 3.633 0.025 2.434 - 4TET O7 134 3.521 0.006 2.385 - 4TET C68 135 3.646 0.134 2.531 - 4TET C69 136 3.536 0.171 2.614 - 4TET C70 137 3.552 0.261 2.715 - 4TET C71 138 3.678 0.325 2.744 - 4TET C72 139 3.686 0.427 2.860 - 4TET C73 140 3.793 0.425 2.963 - 4TET C74 141 3.786 0.524 3.064 - 4TET C75 142 3.685 0.621 3.072 - 4TET O8 143 3.675 0.726 3.162 - 4TET C76 144 3.779 0.748 3.261 - 4TET C77 145 3.586 0.619 2.973 - 4TET C78 146 3.588 0.524 2.871 - 4TET C79 147 3.909 0.336 2.966 - 4TET C80 148 4.039 0.378 2.999 - 4TET C81 149 4.150 0.288 3.008 - 4TET C82 150 4.130 0.152 2.973 - 4TET C83 151 3.994 0.106 2.958 - 4TET C84 152 3.889 0.197 2.951 - 4TET C85 153 3.965 -0.041 2.941 - 4TET N4 154 3.920 -0.058 2.807 - 4TET C86 155 3.852 -0.084 3.036 - 4TET C87 156 3.780 0.299 2.653 - 4TET C88 157 3.769 0.199 2.553 - 4TET H58 158 3.446 0.110 2.599 - 4TET H59 159 3.469 0.287 2.780 - 4TET H60 160 3.871 0.530 3.132 - 4TET H61 161 3.761 0.845 3.310 - 4TET H62 162 3.873 0.756 3.206 - 4TET H63 163 3.786 0.665 3.332 - 4TET H64 164 3.509 0.696 2.976 - 4TET H65 165 3.508 0.529 2.798 - 4TET H66 166 4.069 0.479 3.019 - 4TET H67 167 4.250 0.325 3.028 - 4TET H68 168 4.208 0.078 2.962 - 4TET H69 169 3.789 0.153 2.939 - 4TET H70 170 4.054 -0.094 2.974 - 4TET H71 171 3.840 -0.005 2.770 - 4TET H72 172 3.826 -0.189 3.015 - 4TET H73 173 3.762 -0.024 3.027 - 4TET H74 174 3.884 -0.080 3.140 - 4TET H75 175 3.877 0.350 2.650 - 4TET H76 176 3.842 0.192 2.474 - 5CAP C89 177 3.370 1.123 1.963 - 5CAP O9 178 3.442 1.145 2.089 - 5CAP H77 179 3.449 1.123 1.887 - 5CAP H78 180 3.306 1.207 1.935 - 5CAP H79 181 3.311 1.031 1.968 - 6CAP C90 182 4.366 -0.143 2.722 - 6CAP C91 183 4.253 -0.078 2.650 - 6CAP C92 184 4.232 -0.146 2.515 - 6CAP C93 185 4.298 0.073 2.631 - 6CAP O10 186 4.146 -0.099 2.752 - 6CAP C94 187 4.019 -0.070 2.712 - 6CAP O11 188 3.981 -0.039 2.598 - 6CAP H80 189 4.387 -0.089 2.814 - 6CAP H81 190 4.453 -0.139 2.654 - 6CAP H82 191 4.342 -0.244 2.755 - 6CAP H83 192 4.322 -0.192 2.471 - 6CAP H84 193 4.198 -0.083 2.432 - 6CAP H85 194 4.154 -0.221 2.525 - 6CAP H86 195 4.385 0.090 2.567 - 6CAP H87 196 4.209 0.119 2.589 - 6CAP H88 197 4.312 0.121 2.729 - 4.35690 4.35690 4.35690 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186000.0 - 197 - 1TET C1 1 3.355 1.072 2.854 - 1TET O1 2 3.347 0.998 2.951 - 1TET C2 3 3.485 1.120 2.812 - 1TET C3 4 3.603 1.113 2.896 - 1TET C4 5 3.727 1.142 2.845 - 1TET C5 6 3.747 1.202 2.719 - 1TET C6 7 3.881 1.260 2.688 - 1TET C7 8 3.958 1.240 2.570 - 1TET C8 9 4.077 1.316 2.555 - 1TET C9 10 4.115 1.413 2.646 - 1TET O2 11 4.226 1.491 2.611 - 1TET C10 12 4.259 1.592 2.701 - 1TET C11 13 4.045 1.419 2.766 - 1TET C12 14 3.925 1.350 2.782 - 1TET C13 15 3.927 1.152 2.456 - 1TET C14 16 3.937 1.200 2.331 - 1TET C15 17 3.899 1.126 2.220 - 1TET C16 18 3.865 0.988 2.237 - 1TET C17 19 3.838 0.939 2.367 - 1TET C18 20 3.870 1.025 2.475 - 1TET C19 21 3.801 0.795 2.382 - 1TET N1 22 3.674 0.766 2.322 - 1TET C20 23 3.800 0.757 2.527 - 1TET C21 24 3.634 1.203 2.637 - 1TET C22 25 3.506 1.162 2.682 - 1TET H1 26 3.595 1.084 3.000 - 1TET H2 27 3.812 1.140 2.912 - 1TET H3 28 4.148 1.316 2.472 - 1TET H4 29 4.175 1.658 2.724 - 1TET H5 30 4.336 1.656 2.656 - 1TET H6 31 4.299 1.548 2.793 - 1TET H7 32 4.083 1.476 2.850 - 1TET H8 33 3.873 1.362 2.878 - 1TET H9 34 3.979 1.298 2.318 - 1TET H10 35 3.895 1.177 2.125 - 1TET H11 36 3.841 0.925 2.152 - 1TET H12 37 3.858 0.993 2.579 - 1TET H13 38 3.878 0.735 2.330 - 1TET H14 39 3.601 0.739 2.389 - 1TET H15 40 3.901 0.766 2.570 - 1TET H16 41 3.777 0.652 2.547 - 1TET H17 42 3.722 0.815 2.578 - 1TET H18 43 3.646 1.236 2.535 - 1TET H19 44 3.424 1.164 2.611 - 2TET C23 45 3.653 0.723 2.193 - 2TET O3 46 3.747 0.702 2.114 - 2TET C24 47 3.519 0.698 2.140 - 2TET C25 48 3.498 0.624 2.022 - 2TET C26 49 3.363 0.597 1.982 - 2TET C27 50 3.252 0.651 2.048 - 2TET C28 51 3.115 0.607 1.998 - 2TET C29 52 3.010 0.562 2.081 - 2TET C30 53 2.883 0.538 2.024 - 2TET C31 54 2.856 0.564 1.891 - 2TET O4 55 2.723 0.543 1.860 - 2TET C32 56 2.687 0.527 1.719 - 2TET C33 57 2.966 0.591 1.808 - 2TET C34 58 3.090 0.611 1.859 - 2TET C35 59 3.033 0.538 2.225 - 2TET C36 60 2.933 0.586 2.314 - 2TET C37 61 2.929 0.546 2.444 - 2TET C38 62 3.034 0.472 2.497 - 2TET C39 63 3.142 0.429 2.417 - 2TET C40 64 3.138 0.458 2.281 - 2TET C41 65 3.241 0.342 2.477 - 2TET N2 66 3.364 0.325 2.399 - 2TET C42 67 3.182 0.199 2.496 - 2TET C43 68 3.273 0.727 2.158 - 2TET C44 69 3.403 0.747 2.206 - 2TET H20 70 3.582 0.585 1.964 - 2TET H21 71 3.349 0.537 1.892 - 2TET H22 72 2.793 0.528 2.083 - 2TET H23 73 2.579 0.506 1.710 - 2TET H24 74 2.740 0.441 1.679 - 2TET H25 75 2.710 0.619 1.664 - 2TET H26 76 2.949 0.611 1.702 - 2TET H27 77 3.164 0.643 1.786 - 2TET H28 78 2.857 0.657 2.281 - 2TET H29 79 2.849 0.589 2.505 - 2TET H30 80 3.039 0.456 2.605 - 2TET H31 81 3.214 0.414 2.218 - 2TET H32 82 3.272 0.379 2.576 - 2TET H33 83 3.388 0.234 2.360 - 2TET H34 84 3.261 0.136 2.541 - 2TET H35 85 3.144 0.171 2.397 - 2TET H36 86 3.092 0.191 2.557 - 2TET H37 87 3.185 0.771 2.205 - 2TET H38 88 3.409 0.813 2.292 - 3TET C45 89 3.468 0.415 2.388 - 3TET O5 90 3.471 0.508 2.466 - 3TET C46 91 3.573 0.389 2.291 - 3TET C47 92 3.708 0.423 2.320 - 3TET C48 93 3.809 0.407 2.225 - 3TET C49 94 3.785 0.354 2.098 - 3TET C50 95 3.900 0.337 2.004 - 3TET C51 96 3.944 0.210 1.954 - 3TET C52 97 4.055 0.211 1.867 - 3TET C53 98 4.120 0.327 1.826 - 3TET O6 99 4.221 0.340 1.735 - 3TET C54 100 4.294 0.221 1.703 - 3TET C55 101 4.073 0.445 1.885 - 3TET C56 102 3.966 0.451 1.974 - 3TET C57 103 3.881 0.081 1.992 - 3TET C58 104 3.844 -0.010 1.894 - 3TET C59 105 3.790 -0.133 1.923 - 3TET C60 106 3.760 -0.159 2.060 - 3TET C61 107 3.795 -0.072 2.162 - 3TET C62 108 3.842 0.051 2.125 - 3TET C63 109 3.780 -0.109 2.312 - 3TET N3 110 3.798 -0.005 2.409 - 3TET C64 111 3.874 -0.227 2.344 - 3TET C65 112 3.649 0.319 2.066 - 3TET C66 113 3.548 0.334 2.161 - 3TET H39 114 3.731 0.464 2.418 - 3TET H40 115 3.913 0.432 2.245 - 3TET H41 116 4.088 0.115 1.827 - 3TET H42 117 4.384 0.240 1.644 - 3TET H43 118 4.231 0.159 1.638 - 3TET H44 119 4.319 0.167 1.795 - 3TET H45 120 4.110 0.538 1.844 - 3TET H46 121 3.933 0.547 2.012 - 3TET H47 122 3.857 0.019 1.790 - 3TET H48 123 3.763 -0.202 1.843 - 3TET H49 124 3.716 -0.251 2.095 - 3TET H50 125 3.870 0.124 2.201 - 3TET H51 126 3.680 -0.152 2.321 - 3TET H52 127 3.880 -0.009 2.470 - 3TET H53 128 3.972 -0.188 2.317 - 3TET H54 129 3.862 -0.313 2.279 - 3TET H55 130 3.869 -0.263 2.448 - 3TET H56 131 3.627 0.261 1.976 - 3TET H57 132 3.451 0.294 2.133 - 4TET C67 133 3.691 0.073 2.450 - 4TET O7 134 3.589 0.070 2.389 - 4TET C68 135 3.712 0.183 2.553 - 4TET C69 136 3.598 0.222 2.626 - 4TET C70 137 3.606 0.331 2.708 - 4TET C71 138 3.727 0.391 2.743 - 4TET C72 139 3.738 0.509 2.830 - 4TET C73 140 3.845 0.535 2.924 - 4TET C74 141 3.843 0.648 3.000 - 4TET C75 142 3.736 0.740 2.992 - 4TET O8 143 3.726 0.849 3.080 - 4TET C76 144 3.839 0.901 3.149 - 4TET C77 145 3.631 0.718 2.900 - 4TET C78 146 3.637 0.609 2.817 - 4TET C79 147 3.961 0.444 2.942 - 4TET C80 148 4.090 0.494 2.961 - 4TET C81 149 4.204 0.414 2.967 - 4TET C82 150 4.188 0.273 2.969 - 4TET C83 151 4.062 0.215 2.963 - 4TET C84 152 3.953 0.304 2.957 - 4TET C85 153 4.046 0.065 2.954 - 4TET N4 154 3.993 0.047 2.819 - 4TET C86 155 3.960 0.009 3.060 - 4TET C87 156 3.840 0.350 2.665 - 4TET C88 157 3.837 0.244 2.575 - 4TET H58 158 3.504 0.167 2.620 - 4TET H59 159 3.515 0.364 2.759 - 4TET H60 160 3.918 0.658 3.076 - 4TET H61 161 3.907 0.952 3.080 - 4TET H62 162 3.901 0.824 3.196 - 4TET H63 163 3.809 0.983 3.215 - 4TET H64 164 3.546 0.785 2.904 - 4TET H65 165 3.566 0.599 2.735 - 4TET H66 166 4.109 0.601 2.958 - 4TET H67 167 4.298 0.467 2.975 - 4TET H68 168 4.272 0.204 2.968 - 4TET H69 169 3.855 0.258 2.957 - 4TET H70 170 4.148 0.028 2.963 - 4TET H71 171 3.922 0.107 2.778 - 4TET H72 172 4.011 0.019 3.156 - 4TET H73 173 3.943 -0.098 3.043 - 4TET H74 174 3.864 0.060 3.066 - 4TET H75 175 3.934 0.404 2.675 - 4TET H76 176 3.924 0.206 2.524 - 5CAP C89 177 3.120 1.056 2.810 - 5CAP O9 178 3.245 1.127 2.782 - 5CAP H77 179 3.040 1.096 2.745 - 5CAP H78 180 3.092 1.076 2.914 - 5CAP H79 181 3.126 0.949 2.793 - 6CAP C90 182 4.211 -0.260 2.593 - 6CAP C91 183 4.261 -0.130 2.651 - 6CAP C92 184 4.283 -0.025 2.543 - 6CAP C93 185 4.398 -0.156 2.720 - 6CAP O10 186 4.181 -0.078 2.758 - 6CAP C94 187 4.057 -0.031 2.730 - 6CAP O11 188 3.985 -0.055 2.628 - 6CAP H80 189 4.288 -0.303 2.527 - 6CAP H81 190 4.118 -0.258 2.536 - 6CAP H82 191 4.189 -0.336 2.669 - 6CAP H83 192 4.343 0.060 2.576 - 6CAP H84 193 4.191 0.021 2.506 - 6CAP H85 194 4.333 -0.077 2.462 - 6CAP H86 195 4.461 -0.197 2.640 - 6CAP H87 196 4.444 -0.059 2.743 - 6CAP H88 197 4.406 -0.231 2.800 - 4.35452 4.35452 4.35452 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192000.0 - 197 - 1TET C1 1 3.392 1.082 2.513 - 1TET O1 2 3.405 1.018 2.615 - 1TET C2 3 3.510 1.170 2.465 - 1TET C3 4 3.623 1.203 2.545 - 1TET C4 5 3.718 1.289 2.490 - 1TET C5 6 3.722 1.341 2.359 - 1TET C6 7 3.833 1.421 2.300 - 1TET C7 8 3.890 1.398 2.171 - 1TET C8 9 3.997 1.478 2.120 - 1TET C9 10 4.036 1.587 2.199 - 1TET O2 11 4.139 1.672 2.154 - 1TET C10 12 4.118 1.810 2.182 - 1TET C11 13 3.977 1.607 2.323 - 1TET C12 14 3.873 1.527 2.375 - 1TET C13 15 3.853 1.272 2.092 - 1TET C14 16 3.839 1.280 1.956 - 1TET C15 17 3.811 1.161 1.883 - 1TET C16 18 3.799 1.039 1.949 - 1TET C17 19 3.814 1.032 2.087 - 1TET C18 20 3.835 1.145 2.159 - 1TET C19 21 3.810 0.892 2.159 - 1TET N1 22 3.672 0.848 2.170 - 1TET C20 23 3.879 0.886 2.293 - 1TET C21 24 3.606 1.304 2.281 - 1TET C22 25 3.504 1.218 2.334 - 1TET H1 26 3.633 1.163 2.646 - 1TET H2 27 3.800 1.309 2.557 - 1TET H3 28 4.043 1.466 2.023 - 1TET H4 29 4.013 1.837 2.174 - 1TET H5 30 4.178 1.870 2.113 - 1TET H6 31 4.138 1.840 2.285 - 1TET H7 32 4.002 1.694 2.383 - 1TET H8 33 3.830 1.555 2.470 - 1TET H9 34 3.859 1.370 1.900 - 1TET H10 35 3.799 1.169 1.775 - 1TET H11 36 3.771 0.948 1.897 - 1TET H12 37 3.857 1.149 2.266 - 1TET H13 38 3.868 0.822 2.098 - 1TET H14 39 3.614 0.903 2.234 - 1TET H15 40 3.862 0.785 2.328 - 1TET H16 41 3.832 0.956 2.363 - 1TET H17 42 3.986 0.911 2.293 - 1TET H18 43 3.605 1.339 2.178 - 1TET H19 44 3.430 1.184 2.264 - 2TET C23 45 3.611 0.744 2.097 - 2TET O3 46 3.688 0.673 2.032 - 2TET C24 47 3.465 0.706 2.110 - 2TET C25 48 3.378 0.772 2.199 - 2TET C26 49 3.242 0.748 2.195 - 2TET C27 50 3.189 0.644 2.114 - 2TET C28 51 3.039 0.623 2.114 - 2TET C29 52 2.970 0.595 2.228 - 2TET C30 53 2.832 0.579 2.224 - 2TET C31 54 2.754 0.591 2.109 - 2TET O4 55 2.617 0.583 2.124 - 2TET C32 56 2.537 0.594 2.004 - 2TET C33 57 2.827 0.630 1.995 - 2TET C34 58 2.970 0.629 1.990 - 2TET C35 59 3.034 0.580 2.361 - 2TET C36 60 2.979 0.640 2.472 - 2TET C37 61 3.033 0.620 2.599 - 2TET C38 62 3.139 0.535 2.613 - 2TET C39 63 3.200 0.465 2.502 - 2TET C40 64 3.136 0.489 2.378 - 2TET C41 65 3.311 0.370 2.533 - 2TET N2 66 3.430 0.416 2.467 - 2TET C42 67 3.274 0.226 2.500 - 2TET C43 68 3.279 0.577 2.033 - 2TET C44 69 3.416 0.601 2.032 - 2TET H20 70 3.411 0.852 2.264 - 2TET H21 71 3.175 0.807 2.257 - 2TET H22 72 2.782 0.557 2.319 - 2TET H23 73 2.556 0.506 1.941 - 2TET H24 74 2.559 0.682 1.944 - 2TET H25 75 2.430 0.599 2.024 - 2TET H26 76 2.766 0.646 1.906 - 2TET H27 77 3.028 0.656 1.903 - 2TET H28 78 2.900 0.713 2.456 - 2TET H29 79 3.004 0.667 2.692 - 2TET H30 80 3.178 0.521 2.713 - 2TET H31 81 3.186 0.431 2.300 - 2TET H32 82 3.327 0.367 2.641 - 2TET H33 83 3.468 0.376 2.382 - 2TET H34 84 3.182 0.189 2.545 - 2TET H35 85 3.355 0.155 2.524 - 2TET H36 86 3.260 0.219 2.391 - 2TET H37 87 3.236 0.502 1.968 - 2TET H38 88 3.477 0.555 1.955 - 3TET C45 89 3.540 0.474 2.536 - 3TET O5 90 3.533 0.509 2.652 - 3TET C46 91 3.666 0.488 2.456 - 3TET C47 92 3.789 0.496 2.533 - 3TET C48 93 3.912 0.502 2.476 - 3TET C49 94 3.917 0.516 2.338 - 3TET C50 95 4.050 0.548 2.281 - 3TET C51 96 4.108 0.456 2.182 - 3TET C52 97 4.242 0.487 2.133 - 3TET C53 98 4.308 0.605 2.168 - 3TET O6 99 4.425 0.624 2.106 - 3TET C54 100 4.464 0.765 2.096 - 3TET C55 101 4.241 0.689 2.262 - 3TET C56 102 4.123 0.659 2.321 - 3TET C57 103 4.051 0.333 2.132 - 3TET C58 104 4.053 0.295 1.996 - 3TET C59 105 4.000 0.177 1.955 - 3TET C60 106 3.935 0.089 2.039 - 3TET C61 107 3.928 0.114 2.175 - 3TET C62 108 3.990 0.239 2.219 - 3TET C63 109 3.856 0.016 2.262 - 3TET N3 110 3.844 0.048 2.400 - 3TET C64 111 3.913 -0.129 2.266 - 3TET C65 112 3.802 0.514 2.261 - 3TET C66 113 3.679 0.492 2.320 - 3TET H39 114 3.785 0.488 2.641 - 3TET H40 115 3.999 0.486 2.538 - 3TET H41 116 4.286 0.417 2.064 - 3TET H42 117 4.377 0.819 2.058 - 3TET H43 118 4.553 0.776 2.031 - 3TET H44 119 4.492 0.801 2.195 - 3TET H45 120 4.285 0.786 2.287 - 3TET H46 121 4.088 0.734 2.392 - 3TET H47 122 4.099 0.362 1.925 - 3TET H48 123 4.008 0.157 1.849 - 3TET H49 124 3.885 -0.001 2.007 - 3TET H50 125 3.990 0.242 2.327 - 3TET H51 126 3.753 0.007 2.227 - 3TET H52 127 3.924 0.022 2.458 - 3TET H53 128 4.013 -0.136 2.312 - 3TET H54 129 3.923 -0.165 2.163 - 3TET H55 130 3.840 -0.194 2.314 - 3TET H56 131 3.815 0.527 2.153 - 3TET H57 132 3.597 0.483 2.250 - 4TET C67 133 3.741 0.092 2.475 - 4TET O7 134 3.634 0.106 2.424 - 4TET C68 135 3.762 0.131 2.616 - 4TET C69 136 3.647 0.156 2.697 - 4TET C70 137 3.655 0.201 2.836 - 4TET C71 138 3.780 0.221 2.890 - 4TET C72 139 3.795 0.264 3.032 - 4TET C73 140 3.864 0.192 3.136 - 4TET C74 141 3.857 0.249 3.262 - 4TET C75 142 3.803 0.377 3.292 - 4TET O8 143 3.800 0.410 3.425 - 4TET C76 144 3.815 0.550 3.458 - 4TET C77 145 3.743 0.447 3.189 - 4TET C78 146 3.741 0.393 3.056 - 4TET C79 147 3.919 0.057 3.121 - 4TET C80 148 4.029 0.019 3.196 - 4TET C81 149 4.065 -0.112 3.194 - 4TET C82 150 4.012 -0.196 3.098 - 4TET C83 151 3.906 -0.165 3.015 - 4TET C84 152 3.849 -0.040 3.038 - 4TET C85 153 3.853 -0.268 2.916 - 4TET N4 154 3.873 -0.205 2.786 - 4TET C86 155 3.698 -0.287 2.934 - 4TET C87 156 3.896 0.200 2.808 - 4TET C88 157 3.886 0.156 2.676 - 4TET H58 158 3.547 0.147 2.658 - 4TET H59 159 3.565 0.222 2.892 - 4TET H60 160 3.895 0.194 3.347 - 4TET H61 161 3.714 0.591 3.468 - 4TET H62 162 3.869 0.601 3.377 - 4TET H63 163 3.870 0.560 3.552 - 4TET H64 164 3.704 0.547 3.206 - 4TET H65 165 3.695 0.450 2.976 - 4TET H66 166 4.083 0.087 3.261 - 4TET H67 167 4.144 -0.158 3.252 - 4TET H68 168 4.056 -0.295 3.095 - 4TET H69 169 3.753 -0.014 2.996 - 4TET H70 170 3.904 -0.363 2.933 - 4TET H71 171 3.837 -0.110 2.783 - 4TET H72 172 3.685 -0.325 3.035 - 4TET H73 173 3.656 -0.359 2.864 - 4TET H74 174 3.638 -0.196 2.921 - 4TET H75 175 3.992 0.221 2.853 - 4TET H76 176 3.976 0.135 2.620 - 5CAP C89 177 3.170 1.009 2.483 - 5CAP O9 178 3.286 1.075 2.429 - 5CAP H77 179 3.185 0.902 2.500 - 5CAP H78 180 3.086 1.037 2.418 - 5CAP H79 181 3.146 1.061 2.576 - 6CAP C90 182 4.054 -0.456 2.538 - 6CAP C91 183 4.155 -0.373 2.623 - 6CAP C92 184 4.224 -0.266 2.532 - 6CAP C93 185 4.256 -0.477 2.680 - 6CAP O10 186 4.083 -0.308 2.733 - 6CAP C94 187 3.982 -0.220 2.706 - 6CAP O11 188 3.974 -0.142 2.615 - 6CAP H80 189 3.981 -0.510 2.599 - 6CAP H81 190 4.105 -0.527 2.471 - 6CAP H82 191 3.994 -0.393 2.471 - 6CAP H83 192 4.289 -0.197 2.588 - 6CAP H84 193 4.151 -0.211 2.473 - 6CAP H85 194 4.284 -0.318 2.457 - 6CAP H86 195 4.326 -0.509 2.602 - 6CAP H87 196 4.306 -0.422 2.761 - 6CAP H88 197 4.201 -0.563 2.718 - 4.34771 4.34771 4.34771 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220000.0 - 197 - 1TET C1 1 3.760 0.982 2.009 - 1TET O1 2 3.652 0.988 1.952 - 1TET C2 3 3.774 1.053 2.136 - 1TET C3 4 3.662 1.104 2.205 - 1TET C4 5 3.675 1.167 2.332 - 1TET C5 6 3.801 1.176 2.394 - 1TET C6 7 3.820 1.252 2.515 - 1TET C7 8 3.900 1.213 2.627 - 1TET C8 9 3.923 1.304 2.736 - 1TET C9 10 3.859 1.428 2.735 - 1TET O2 11 3.870 1.507 2.848 - 1TET C10 12 3.747 1.539 2.910 - 1TET C11 13 3.787 1.470 2.620 - 1TET C12 14 3.768 1.379 2.513 - 1TET C13 15 3.970 1.082 2.644 - 1TET C14 16 4.102 1.065 2.706 - 1TET C15 17 4.158 0.942 2.728 - 1TET C16 18 4.086 0.826 2.685 - 1TET C17 19 3.967 0.840 2.619 - 1TET C18 20 3.904 0.965 2.605 - 1TET C19 21 3.903 0.711 2.570 - 1TET N1 22 3.781 0.740 2.491 - 1TET C20 23 3.850 0.638 2.690 - 1TET C21 24 3.910 1.131 2.324 - 1TET C22 25 3.899 1.063 2.202 - 1TET H1 26 3.560 1.083 2.171 - 1TET H2 27 3.583 1.205 2.374 - 1TET H3 28 3.970 1.287 2.831 - 1TET H4 29 3.702 1.624 2.858 - 1TET H5 30 3.760 1.577 3.012 - 1TET H6 31 3.681 1.453 2.919 - 1TET H7 32 3.745 1.570 2.624 - 1TET H8 33 3.716 1.418 2.427 - 1TET H9 34 4.166 1.151 2.726 - 1TET H10 35 4.258 0.944 2.771 - 1TET H11 36 4.120 0.724 2.698 - 1TET H12 37 3.804 0.974 2.565 - 1TET H13 38 3.971 0.649 2.511 - 1TET H14 39 3.693 0.700 2.524 - 1TET H15 40 3.777 0.700 2.743 - 1TET H16 41 3.930 0.628 2.764 - 1TET H17 42 3.816 0.537 2.664 - 1TET H18 43 4.005 1.138 2.375 - 1TET H19 44 3.979 1.009 2.152 - 2TET C23 45 3.771 0.743 2.350 - 2TET O3 46 3.874 0.752 2.285 - 2TET C24 47 3.633 0.744 2.285 - 2TET C25 48 3.615 0.687 2.159 - 2TET C26 49 3.494 0.692 2.095 - 2TET C27 50 3.379 0.750 2.160 - 2TET C28 51 3.249 0.752 2.086 - 2TET C29 52 3.129 0.706 2.142 - 2TET C30 53 3.007 0.716 2.076 - 2TET C31 54 2.999 0.779 1.954 - 2TET O4 55 2.873 0.791 1.903 - 2TET C32 56 2.854 0.915 1.847 - 2TET C33 57 3.119 0.823 1.890 - 2TET C34 58 3.243 0.810 1.958 - 2TET C35 59 3.120 0.647 2.282 - 2TET C36 60 3.020 0.680 2.374 - 2TET C37 61 3.008 0.621 2.499 - 2TET C38 62 3.096 0.517 2.535 - 2TET C39 63 3.196 0.473 2.446 - 2TET C40 64 3.210 0.547 2.324 - 2TET C41 65 3.284 0.355 2.478 - 2TET N2 66 3.405 0.340 2.394 - 2TET C42 67 3.214 0.224 2.444 - 2TET C43 68 3.396 0.800 2.288 - 2TET C44 69 3.520 0.794 2.354 - 2TET H20 70 3.705 0.653 2.108 - 2TET H21 71 3.479 0.658 1.994 - 2TET H22 72 2.921 0.680 2.132 - 2TET H23 73 2.901 1.001 1.897 - 2TET H24 74 2.747 0.934 1.837 - 2TET H25 75 2.892 0.910 1.744 - 2TET H26 76 3.128 0.865 1.791 - 2TET H27 77 3.329 0.841 1.900 - 2TET H28 78 2.950 0.756 2.340 - 2TET H29 79 2.944 0.658 2.577 - 2TET H30 80 3.092 0.469 2.632 - 2TET H31 81 3.294 0.517 2.260 - 2TET H32 82 3.306 0.356 2.586 - 2TET H33 83 3.391 0.283 2.311 - 2TET H34 84 3.281 0.139 2.466 - 2TET H35 85 3.187 0.210 2.339 - 2TET H36 86 3.121 0.206 2.499 - 2TET H37 87 3.310 0.840 2.341 - 2TET H38 88 3.538 0.848 2.446 - 3TET C45 89 3.524 0.410 2.410 - 3TET O5 90 3.546 0.494 2.496 - 3TET C46 91 3.631 0.374 2.319 - 3TET C47 92 3.760 0.406 2.361 - 3TET C48 93 3.868 0.393 2.273 - 3TET C49 94 3.854 0.337 2.147 - 3TET C50 95 3.957 0.344 2.051 - 3TET C51 96 4.014 0.238 1.977 - 3TET C52 97 4.109 0.269 1.875 - 3TET C53 98 4.160 0.396 1.852 - 3TET O6 99 4.253 0.422 1.756 - 3TET C54 100 4.354 0.326 1.744 - 3TET C55 101 4.100 0.502 1.921 - 3TET C56 102 4.004 0.476 2.020 - 3TET C57 103 3.983 0.099 1.999 - 3TET C58 104 3.938 0.009 1.900 - 3TET C59 105 3.889 -0.120 1.942 - 3TET C60 106 3.891 -0.154 2.080 - 3TET C61 107 3.946 -0.070 2.172 - 3TET C62 108 3.989 0.058 2.134 - 3TET C63 109 3.968 -0.123 2.315 - 3TET N3 110 3.879 -0.048 2.403 - 3TET C64 111 4.107 -0.105 2.371 - 3TET C65 112 3.728 0.295 2.112 - 3TET C66 113 3.614 0.317 2.193 - 3TET H39 114 3.785 0.449 2.457 - 3TET H40 115 3.965 0.428 2.307 - 3TET H41 116 4.144 0.184 1.818 - 3TET H42 117 4.314 0.230 1.710 - 3TET H43 118 4.412 0.310 1.836 - 3TET H44 119 4.425 0.352 1.665 - 3TET H45 120 4.124 0.606 1.898 - 3TET H46 121 3.963 0.563 2.071 - 3TET H47 122 3.935 0.040 1.796 - 3TET H48 123 3.855 -0.191 1.867 - 3TET H49 124 3.861 -0.256 2.103 - 3TET H50 125 4.026 0.127 2.209 - 3TET H51 126 3.943 -0.230 2.317 - 3TET H52 127 3.917 0.014 2.475 - 3TET H53 128 4.115 0.004 2.372 - 3TET H54 129 4.179 -0.147 2.300 - 3TET H55 130 4.119 -0.151 2.470 - 3TET H56 131 3.716 0.252 2.013 - 3TET H57 132 3.514 0.291 2.159 - 4TET C67 133 3.749 -0.077 2.433 - 4TET O7 134 3.696 -0.168 2.372 - 4TET C68 135 3.672 0.005 2.532 - 4TET C69 136 3.552 -0.044 2.587 - 4TET C70 137 3.480 0.027 2.684 - 4TET C71 138 3.526 0.157 2.724 - 4TET C72 139 3.449 0.235 2.832 - 4TET C73 140 3.504 0.306 2.946 - 4TET C74 141 3.416 0.371 3.033 - 4TET C75 142 3.280 0.348 3.033 - 4TET O8 143 3.210 0.397 3.140 - 4TET C76 144 3.064 0.416 3.116 - 4TET C77 145 3.225 0.272 2.927 - 4TET C78 146 3.303 0.221 2.822 - 4TET C79 147 3.648 0.313 2.970 - 4TET C80 148 3.716 0.433 3.000 - 4TET C81 149 3.849 0.430 3.030 - 4TET C82 150 3.923 0.312 3.026 - 4TET C83 151 3.856 0.192 3.000 - 4TET C84 152 3.718 0.190 2.984 - 4TET C85 153 3.935 0.062 2.989 - 4TET N4 154 3.944 0.025 2.854 - 4TET C86 155 3.875 -0.054 3.070 - 4TET C87 156 3.641 0.206 2.666 - 4TET C88 157 3.713 0.132 2.572 - 4TET H58 158 3.521 -0.142 2.549 - 4TET H59 159 3.389 -0.020 2.720 - 4TET H60 160 3.455 0.408 3.127 - 4TET H61 161 3.006 0.322 3.117 - 4TET H62 162 3.045 0.466 3.021 - 4TET H63 163 3.025 0.469 3.203 - 4TET H64 164 3.117 0.265 2.922 - 4TET H65 165 3.255 0.175 2.737 - 4TET H66 166 3.668 0.530 2.991 - 4TET H67 167 3.897 0.523 3.060 - 4TET H68 168 4.031 0.311 3.039 - 4TET H69 169 3.665 0.096 2.983 - 4TET H70 170 4.036 0.075 3.027 - 4TET H71 171 3.863 -0.021 2.816 - 4TET H72 172 3.863 -0.025 3.175 - 4TET H73 173 3.949 -0.133 3.071 - 4TET H74 174 3.778 -0.087 3.032 - 4TET H75 175 3.669 0.308 2.687 - 4TET H76 176 3.804 0.175 2.533 - 5CAP C89 177 3.843 0.832 1.845 - 5CAP O9 178 3.867 0.904 1.970 - 5CAP H77 179 3.832 0.892 1.755 - 5CAP H78 180 3.753 0.769 1.853 - 5CAP H79 181 3.927 0.763 1.831 - 6CAP C90 182 4.115 0.347 2.704 - 6CAP C91 183 4.216 0.235 2.748 - 6CAP C92 184 4.321 0.289 2.840 - 6CAP C93 185 4.286 0.186 2.618 - 6CAP O10 186 4.151 0.123 2.812 - 6CAP C94 187 4.036 0.072 2.762 - 6CAP O11 188 4.011 0.059 2.643 - 6CAP H80 189 4.171 0.435 2.670 - 6CAP H81 190 4.056 0.372 2.793 - 6CAP H82 191 4.049 0.315 2.623 - 6CAP H83 192 4.394 0.213 2.870 - 6CAP H84 193 4.278 0.331 2.932 - 6CAP H85 194 4.374 0.372 2.793 - 6CAP H86 195 4.371 0.251 2.598 - 6CAP H87 196 4.320 0.084 2.638 - 6CAP H88 197 4.218 0.190 2.533 - 4.35342 4.35342 4.35342 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222000.0 - 197 - 1TET C1 1 3.464 1.087 2.032 - 1TET O1 2 3.347 1.061 2.031 - 1TET C2 3 3.519 1.126 2.165 - 1TET C3 4 3.437 1.134 2.278 - 1TET C4 5 3.477 1.207 2.392 - 1TET C5 6 3.607 1.264 2.399 - 1TET C6 7 3.646 1.344 2.512 - 1TET C7 8 3.765 1.323 2.584 - 1TET C8 9 3.800 1.413 2.683 - 1TET C9 10 3.722 1.527 2.715 - 1TET O2 11 3.777 1.601 2.811 - 1TET C10 12 3.692 1.700 2.864 - 1TET C11 13 3.604 1.554 2.641 - 1TET C12 14 3.570 1.462 2.538 - 1TET C13 15 3.850 1.205 2.561 - 1TET C14 16 3.991 1.228 2.547 - 1TET C15 17 4.077 1.125 2.522 - 1TET C16 18 4.033 0.995 2.517 - 1TET C17 19 3.894 0.968 2.532 - 1TET C18 20 3.805 1.071 2.551 - 1TET C19 21 3.852 0.821 2.529 - 1TET N1 22 3.727 0.817 2.458 - 1TET C20 23 3.840 0.769 2.671 - 1TET C21 24 3.694 1.244 2.290 - 1TET C22 25 3.650 1.177 2.176 - 1TET H1 26 3.336 1.094 2.273 - 1TET H2 27 3.410 1.207 2.477 - 1TET H3 28 3.876 1.397 2.760 - 1TET H4 29 3.593 1.660 2.886 - 1TET H5 30 3.674 1.779 2.790 - 1TET H6 31 3.729 1.742 2.958 - 1TET H7 32 3.537 1.638 2.660 - 1TET H8 33 3.489 1.482 2.469 - 1TET H9 34 4.032 1.328 2.538 - 1TET H10 35 4.183 1.143 2.511 - 1TET H11 36 4.105 0.921 2.484 - 1TET H12 37 3.698 1.059 2.559 - 1TET H13 38 3.921 0.758 2.473 - 1TET H14 39 3.644 0.796 2.513 - 1TET H15 40 3.808 0.664 2.677 - 1TET H16 41 3.768 0.829 2.726 - 1TET H17 42 3.936 0.775 2.724 - 1TET H18 43 3.792 1.288 2.294 - 1TET H19 44 3.719 1.164 2.093 - 2TET C23 45 3.716 0.801 2.323 - 2TET O3 46 3.816 0.822 2.256 - 2TET C24 47 3.586 0.772 2.262 - 2TET C25 48 3.459 0.794 2.325 - 2TET C26 49 3.340 0.771 2.255 - 2TET C27 50 3.336 0.724 2.128 - 2TET C28 51 3.209 0.695 2.055 - 2TET C29 52 3.093 0.629 2.108 - 2TET C30 53 2.986 0.608 2.019 - 2TET C31 54 2.985 0.662 1.886 - 2TET O4 55 2.881 0.635 1.798 - 2TET C32 56 2.773 0.548 1.835 - 2TET C33 57 3.096 0.735 1.840 - 2TET C34 58 3.204 0.749 1.923 - 2TET C35 59 3.086 0.570 2.243 - 2TET C36 60 2.983 0.606 2.330 - 2TET C37 61 2.983 0.551 2.457 - 2TET C38 62 3.088 0.473 2.500 - 2TET C39 63 3.190 0.430 2.414 - 2TET C40 64 3.184 0.480 2.280 - 2TET C41 65 3.289 0.327 2.459 - 2TET N2 66 3.419 0.346 2.380 - 2TET C42 67 3.236 0.189 2.438 - 2TET C43 68 3.458 0.700 2.061 - 2TET C44 69 3.582 0.722 2.129 - 2TET H20 70 3.466 0.836 2.424 - 2TET H21 71 3.247 0.790 2.306 - 2TET H22 72 2.897 0.560 2.058 - 2TET H23 73 2.808 0.447 1.858 - 2TET H24 74 2.710 0.534 1.748 - 2TET H25 75 2.715 0.595 1.915 - 2TET H26 76 3.101 0.770 1.737 - 2TET H27 77 3.288 0.808 1.888 - 2TET H28 78 2.908 0.679 2.302 - 2TET H29 79 2.905 0.573 2.530 - 2TET H30 80 3.087 0.434 2.601 - 2TET H31 81 3.251 0.435 2.208 - 2TET H32 82 3.305 0.346 2.567 - 2TET H33 83 3.426 0.278 2.305 - 2TET H34 84 3.214 0.171 2.332 - 2TET H35 85 3.144 0.173 2.496 - 2TET H36 86 3.306 0.114 2.474 - 2TET H37 87 3.449 0.660 1.961 - 2TET H38 88 3.674 0.695 2.079 - 3TET C45 89 3.525 0.431 2.425 - 3TET O5 90 3.514 0.502 2.522 - 3TET C46 91 3.651 0.435 2.345 - 3TET C47 92 3.772 0.460 2.408 - 3TET C48 93 3.889 0.474 2.334 - 3TET C49 94 3.891 0.448 2.193 - 3TET C50 95 4.020 0.443 2.126 - 3TET C51 96 4.067 0.339 2.044 - 3TET C52 97 4.197 0.344 1.994 - 3TET C53 98 4.285 0.451 2.020 - 3TET O6 99 4.412 0.434 1.966 - 3TET C54 100 4.500 0.548 1.959 - 3TET C55 101 4.236 0.562 2.092 - 3TET C56 102 4.102 0.560 2.143 - 3TET C57 103 4.001 0.209 2.029 - 3TET C58 104 3.995 0.139 1.906 - 3TET C59 105 3.937 0.012 1.895 - 3TET C60 106 3.881 -0.044 2.002 - 3TET C61 107 3.875 0.016 2.124 - 3TET C62 108 3.944 0.144 2.138 - 3TET C63 109 3.814 -0.062 2.244 - 3TET N3 110 3.808 0.018 2.369 - 3TET C64 111 3.881 -0.194 2.284 - 3TET C65 112 3.766 0.415 2.134 - 3TET C66 113 3.652 0.408 2.207 - 3TET H39 114 3.770 0.486 2.514 - 3TET H40 115 3.980 0.502 2.385 - 3TET H41 116 4.236 0.256 1.944 - 3TET H42 117 4.462 0.625 1.890 - 3TET H43 118 4.591 0.512 1.913 - 3TET H44 119 4.516 0.586 2.060 - 3TET H45 120 4.294 0.650 2.115 - 3TET H46 121 4.071 0.640 2.208 - 3TET H47 122 4.034 0.198 1.825 - 3TET H48 123 3.946 -0.035 1.799 - 3TET H49 124 3.834 -0.141 1.991 - 3TET H50 125 3.958 0.194 2.233 - 3TET H51 126 3.714 -0.094 2.212 - 3TET H52 127 3.885 -0.001 2.432 - 3TET H53 128 3.888 -0.263 2.200 - 3TET H54 129 3.832 -0.239 2.371 - 3TET H55 130 3.982 -0.170 2.318 - 3TET H56 131 3.773 0.402 2.027 - 3TET H57 132 3.557 0.384 2.160 - 4TET C67 133 3.697 0.071 2.436 - 4TET O7 134 3.582 0.061 2.384 - 4TET C68 135 3.714 0.152 2.556 - 4TET C69 136 3.601 0.189 2.641 - 4TET C70 137 3.617 0.273 2.752 - 4TET C71 138 3.745 0.313 2.789 - 4TET C72 139 3.764 0.404 2.905 - 4TET C73 140 3.849 0.384 3.018 - 4TET C74 141 3.863 0.477 3.118 - 4TET C75 142 3.791 0.597 3.109 - 4TET O8 143 3.807 0.689 3.211 - 4TET C76 144 3.943 0.703 3.268 - 4TET C77 145 3.703 0.618 3.007 - 4TET C78 146 3.692 0.520 2.905 - 4TET C79 147 3.918 0.262 3.026 - 4TET C80 148 4.057 0.253 3.055 - 4TET C81 149 4.115 0.131 3.052 - 4TET C82 150 4.046 0.011 3.035 - 4TET C83 151 3.910 0.016 3.013 - 4TET C84 152 3.847 0.140 3.014 - 4TET C85 153 3.836 -0.114 2.978 - 4TET N4 154 3.810 -0.109 2.838 - 4TET C86 155 3.702 -0.123 3.050 - 4TET C87 156 3.858 0.268 2.722 - 4TET C88 157 3.839 0.191 2.607 - 4TET H58 158 3.507 0.145 2.613 - 4TET H59 159 3.527 0.292 2.811 - 4TET H60 160 3.925 0.464 3.207 - 4TET H61 161 3.968 0.809 3.274 - 4TET H62 162 4.020 0.653 3.207 - 4TET H63 163 3.965 0.662 3.367 - 4TET H64 164 3.648 0.711 3.004 - 4TET H65 165 3.624 0.533 2.821 - 4TET H66 166 4.126 0.338 3.053 - 4TET H67 167 4.222 0.132 3.063 - 4TET H68 168 4.095 -0.086 3.032 - 4TET H69 169 3.740 0.145 2.995 - 4TET H70 170 3.895 -0.202 3.006 - 4TET H71 171 3.778 -0.022 2.796 - 4TET H72 172 3.639 -0.039 3.018 - 4TET H73 173 3.707 -0.111 3.158 - 4TET H74 174 3.647 -0.216 3.027 - 4TET H75 175 3.962 0.283 2.749 - 4TET H76 176 3.931 0.154 2.564 - 5CAP C89 177 3.493 1.045 1.798 - 5CAP O9 178 3.546 1.092 1.921 - 5CAP H77 179 3.389 1.078 1.792 - 5CAP H78 180 3.498 0.936 1.794 - 5CAP H79 181 3.551 1.085 1.714 - 6CAP C90 182 4.171 -0.415 2.786 - 6CAP C91 183 4.081 -0.318 2.698 - 6CAP C92 184 4.002 -0.409 2.598 - 6CAP C93 185 4.177 -0.225 2.619 - 6CAP O10 186 3.993 -0.247 2.795 - 6CAP C94 187 3.895 -0.169 2.749 - 6CAP O11 188 3.872 -0.137 2.633 - 6CAP H80 189 4.250 -0.460 2.724 - 6CAP H81 190 4.107 -0.495 2.824 - 6CAP H82 191 4.218 -0.364 2.871 - 6CAP H83 192 4.072 -0.462 2.533 - 6CAP H84 193 3.928 -0.355 2.538 - 6CAP H85 194 3.948 -0.479 2.661 - 6CAP H86 195 4.118 -0.156 2.559 - 6CAP H87 196 4.246 -0.176 2.688 - 6CAP H88 197 4.241 -0.287 2.556 - 4.35400 4.35400 4.35400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232000.0 - 197 - 1TET C1 1 3.848 1.398 3.038 - 1TET O1 2 3.892 1.313 3.120 - 1TET C2 3 3.895 1.383 2.901 - 1TET C3 4 3.946 1.266 2.856 - 1TET C4 5 3.980 1.245 2.723 - 1TET C5 6 3.971 1.348 2.636 - 1TET C6 7 4.009 1.327 2.497 - 1TET C7 8 3.944 1.235 2.412 - 1TET C8 9 3.985 1.233 2.278 - 1TET C9 10 4.091 1.308 2.227 - 1TET O2 11 4.121 1.282 2.099 - 1TET C10 12 4.219 1.367 2.033 - 1TET C11 13 4.158 1.393 2.312 - 1TET C12 14 4.114 1.402 2.439 - 1TET C13 15 3.824 1.154 2.450 - 1TET C14 16 3.704 1.213 2.496 - 1TET C15 17 3.595 1.135 2.526 - 1TET C16 18 3.599 0.992 2.516 - 1TET C17 19 3.714 0.932 2.465 - 1TET C18 20 3.823 1.015 2.434 - 1TET C19 21 3.734 0.777 2.449 - 1TET N1 22 3.620 0.720 2.383 - 1TET C20 23 3.756 0.720 2.583 - 1TET C21 24 3.914 1.467 2.674 - 1TET C22 25 3.864 1.484 2.802 - 1TET H1 26 3.942 1.185 2.927 - 1TET H2 27 4.027 1.151 2.696 - 1TET H3 28 3.931 1.163 2.214 - 1TET H4 29 4.232 1.352 1.926 - 1TET H5 30 4.318 1.350 2.075 - 1TET H6 31 4.186 1.468 2.057 - 1TET H7 32 4.241 1.457 2.284 - 1TET H8 33 4.167 1.482 2.490 - 1TET H9 34 3.692 1.319 2.520 - 1TET H10 35 3.513 1.189 2.574 - 1TET H11 36 3.517 0.927 2.547 - 1TET H12 37 3.918 0.968 2.410 - 1TET H13 38 3.821 0.767 2.383 - 1TET H14 39 3.552 0.670 2.441 - 1TET H15 40 3.780 0.613 2.578 - 1TET H16 41 3.668 0.733 2.646 - 1TET H17 42 3.839 0.775 2.629 - 1TET H18 43 3.905 1.548 2.602 - 1TET H19 44 3.819 1.581 2.822 - 2TET C23 45 3.605 0.698 2.245 - 2TET O3 46 3.697 0.732 2.175 - 2TET C24 47 3.466 0.672 2.193 - 2TET C25 48 3.349 0.708 2.264 - 2TET C26 49 3.221 0.683 2.211 - 2TET C27 50 3.201 0.618 2.088 - 2TET C28 51 3.066 0.596 2.032 - 2TET C29 52 2.956 0.544 2.111 - 2TET C30 53 2.829 0.549 2.049 - 2TET C31 54 2.804 0.589 1.913 - 2TET O4 55 2.671 0.590 1.874 - 2TET C32 56 2.645 0.555 1.740 - 2TET C33 57 2.913 0.631 1.836 - 2TET C34 58 3.036 0.630 1.898 - 2TET C35 59 2.981 0.481 2.243 - 2TET C36 60 2.889 0.507 2.347 - 2TET C37 61 2.896 0.439 2.467 - 2TET C38 62 3.005 0.354 2.491 - 2TET C39 63 3.105 0.334 2.400 - 2TET C40 64 3.090 0.397 2.274 - 2TET C41 65 3.222 0.246 2.437 - 2TET N2 66 3.340 0.262 2.350 - 2TET C42 67 3.175 0.100 2.420 - 2TET C43 68 3.317 0.590 2.011 - 2TET C44 69 3.446 0.625 2.061 - 2TET H20 70 3.358 0.749 2.364 - 2TET H21 71 3.138 0.696 2.281 - 2TET H22 72 2.743 0.516 2.106 - 2TET H23 73 2.690 0.457 1.719 - 2TET H24 74 2.684 0.630 1.670 - 2TET H25 75 2.538 0.557 1.721 - 2TET H26 76 2.898 0.666 1.734 - 2TET H27 77 3.112 0.688 1.846 - 2TET H28 78 2.807 0.576 2.338 - 2TET H29 79 2.821 0.447 2.544 - 2TET H30 80 3.025 0.329 2.594 - 2TET H31 81 3.164 0.372 2.198 - 2TET H32 82 3.251 0.266 2.540 - 2TET H33 83 3.355 0.199 2.271 - 2TET H34 84 3.144 0.077 2.318 - 2TET H35 85 3.105 0.083 2.503 - 2TET H36 86 3.260 0.032 2.431 - 2TET H37 87 3.308 0.562 1.907 - 2TET H38 88 3.529 0.613 1.992 - 3TET C45 89 3.441 0.354 2.373 - 3TET O5 90 3.435 0.435 2.463 - 3TET C46 91 3.562 0.355 2.287 - 3TET C47 92 3.689 0.396 2.341 - 3TET C48 93 3.804 0.421 2.262 - 3TET C49 94 3.797 0.392 2.127 - 3TET C50 95 3.915 0.420 2.041 - 3TET C51 96 3.972 0.317 1.966 - 3TET C52 97 4.078 0.340 1.884 - 3TET C53 98 4.137 0.470 1.884 - 3TET O6 99 4.238 0.489 1.791 - 3TET C54 100 4.275 0.616 1.750 - 3TET C55 101 4.088 0.576 1.962 - 3TET C56 102 3.978 0.544 2.045 - 3TET C57 103 3.921 0.184 1.970 - 3TET C58 104 3.870 0.124 1.859 - 3TET C59 105 3.828 -0.013 1.873 - 3TET C60 106 3.825 -0.085 1.988 - 3TET C61 107 3.867 -0.021 2.109 - 3TET C62 108 3.916 0.110 2.098 - 3TET C63 109 3.857 -0.107 2.235 - 3TET N3 110 3.831 -0.032 2.355 - 3TET C64 111 3.995 -0.176 2.257 - 3TET C65 112 3.679 0.330 2.075 - 3TET C66 113 3.563 0.319 2.155 - 3TET H39 114 3.699 0.421 2.446 - 3TET H40 115 3.896 0.451 2.311 - 3TET H41 116 4.129 0.264 1.825 - 3TET H42 117 4.186 0.676 1.726 - 3TET H43 118 4.339 0.617 1.661 - 3TET H44 119 4.322 0.677 1.829 - 3TET H45 120 4.129 0.676 1.955 - 3TET H46 121 3.930 0.621 2.105 - 3TET H47 122 3.874 0.167 1.759 - 3TET H48 123 3.780 -0.063 1.790 - 3TET H49 124 3.785 -0.184 1.973 - 3TET H50 125 3.943 0.148 2.196 - 3TET H51 126 3.784 -0.187 2.218 - 3TET H52 127 3.905 -0.034 2.426 - 3TET H53 128 4.076 -0.108 2.285 - 3TET H54 129 4.020 -0.233 2.167 - 3TET H55 130 3.984 -0.250 2.336 - 3TET H56 131 3.671 0.296 1.972 - 3TET H57 132 3.477 0.269 2.113 - 4TET C67 133 3.710 0.015 2.390 - 4TET O7 134 3.613 -0.005 2.319 - 4TET C68 135 3.704 0.103 2.512 - 4TET C69 136 3.576 0.124 2.569 - 4TET C70 137 3.566 0.206 2.676 - 4TET C71 138 3.683 0.275 2.727 - 4TET C72 139 3.672 0.359 2.843 - 4TET C73 140 3.746 0.346 2.964 - 4TET C74 141 3.712 0.420 3.078 - 4TET C75 142 3.605 0.513 3.073 - 4TET O8 143 3.550 0.578 3.180 - 4TET C76 144 3.642 0.654 3.259 - 4TET C77 145 3.542 0.536 2.948 - 4TET C78 146 3.569 0.459 2.838 - 4TET C79 147 3.852 0.248 2.978 - 4TET C80 148 3.972 0.291 3.041 - 4TET C81 149 4.072 0.198 3.066 - 4TET C82 150 4.060 0.065 3.030 - 4TET C83 151 3.943 0.019 2.972 - 4TET C84 152 3.841 0.111 2.944 - 4TET C85 153 3.930 -0.125 2.933 - 4TET N4 154 3.920 -0.144 2.786 - 4TET C86 155 3.821 -0.192 3.006 - 4TET C87 156 3.806 0.256 2.661 - 4TET C88 157 3.818 0.167 2.555 - 4TET H58 158 3.486 0.080 2.529 - 4TET H59 159 3.468 0.214 2.722 - 4TET H60 160 3.755 0.397 3.174 - 4TET H61 161 3.588 0.726 3.321 - 4TET H62 162 3.708 0.715 3.196 - 4TET H63 163 3.700 0.587 3.322 - 4TET H64 164 3.451 0.595 2.946 - 4TET H65 165 3.508 0.474 2.749 - 4TET H66 166 3.980 0.398 3.063 - 4TET H67 167 4.169 0.231 3.101 - 4TET H68 168 4.143 -0.003 3.051 - 4TET H69 169 3.748 0.078 2.899 - 4TET H70 170 4.019 -0.180 2.966 - 4TET H71 171 3.835 -0.114 2.738 - 4TET H72 172 3.828 -0.297 2.978 - 4TET H73 173 3.723 -0.160 2.970 - 4TET H74 174 3.824 -0.181 3.116 - 4TET H75 175 3.897 0.301 2.699 - 4TET H76 176 3.908 0.152 2.499 - 5CAP C89 177 3.697 1.483 3.196 - 5CAP O9 178 3.770 1.507 3.072 - 5CAP H77 179 3.756 1.450 3.282 - 5CAP H78 180 3.619 1.410 3.172 - 5CAP H79 181 3.652 1.580 3.220 - 6CAP C90 182 4.323 -0.076 2.585 - 6CAP C91 183 4.249 -0.014 2.706 - 6CAP C92 184 4.199 0.123 2.669 - 6CAP C93 185 4.355 0.004 2.813 - 6CAP O10 186 4.150 -0.101 2.764 - 6CAP C94 187 4.028 -0.115 2.708 - 6CAP O11 188 4.004 -0.105 2.589 - 6CAP H80 189 4.264 -0.080 2.492 - 6CAP H81 190 4.350 -0.177 2.613 - 6CAP H82 191 4.418 -0.026 2.568 - 6CAP H83 192 4.131 0.118 2.585 - 6CAP H84 193 4.281 0.191 2.645 - 6CAP H85 194 4.144 0.171 2.751 - 6CAP H86 195 4.313 0.038 2.908 - 6CAP H87 196 4.402 -0.093 2.831 - 6CAP H88 197 4.437 0.070 2.782 - 4.35865 4.35865 4.35865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236000.0 - 197 - 1TET C1 1 4.184 1.570 2.407 - 1TET O1 2 4.207 1.545 2.288 - 1TET C2 3 4.064 1.513 2.467 - 1TET C3 4 3.985 1.422 2.394 - 1TET C4 5 3.879 1.358 2.466 - 1TET C5 6 3.841 1.390 2.602 - 1TET C6 7 3.719 1.339 2.671 - 1TET C7 8 3.704 1.204 2.698 - 1TET C8 9 3.593 1.167 2.766 - 1TET C9 10 3.496 1.256 2.816 - 1TET O2 11 3.402 1.208 2.901 - 1TET C10 12 3.269 1.264 2.890 - 1TET C11 13 3.513 1.389 2.788 - 1TET C12 14 3.620 1.431 2.711 - 1TET C13 15 3.811 1.097 2.665 - 1TET C14 16 3.946 1.104 2.712 - 1TET C15 17 4.030 0.999 2.684 - 1TET C16 18 3.989 0.878 2.626 - 1TET C17 19 3.855 0.865 2.586 - 1TET C18 20 3.768 0.973 2.608 - 1TET C19 21 3.796 0.737 2.526 - 1TET N1 22 3.677 0.745 2.436 - 1TET C20 23 3.747 0.659 2.642 - 1TET C21 24 3.915 1.490 2.658 - 1TET C22 25 4.030 1.547 2.603 - 1TET H1 26 4.009 1.396 2.291 - 1TET H2 27 3.816 1.287 2.414 - 1TET H3 28 3.588 1.064 2.800 - 1TET H4 29 3.193 1.213 2.950 - 1TET H5 30 3.235 1.263 2.785 - 1TET H6 31 3.267 1.363 2.935 - 1TET H7 32 3.453 1.465 2.837 - 1TET H8 33 3.635 1.537 2.693 - 1TET H9 34 3.975 1.188 2.774 - 1TET H10 35 4.133 1.022 2.709 - 1TET H11 36 4.051 0.790 2.614 - 1TET H12 37 3.663 0.957 2.583 - 1TET H13 38 3.876 0.677 2.482 - 1TET H14 39 3.593 0.693 2.461 - 1TET H15 40 3.707 0.564 2.607 - 1TET H16 41 3.671 0.718 2.693 - 1TET H17 42 3.821 0.641 2.721 - 1TET H18 43 3.878 1.531 2.752 - 1TET H19 44 4.082 1.620 2.664 - 2TET C23 45 3.703 0.723 2.300 - 2TET O3 46 3.817 0.727 2.254 - 2TET C24 47 3.584 0.694 2.213 - 2TET C25 48 3.604 0.629 2.090 - 2TET C26 49 3.491 0.611 2.011 - 2TET C27 50 3.363 0.658 2.052 - 2TET C28 51 3.253 0.655 1.961 - 2TET C29 52 3.126 0.596 1.993 - 2TET C30 53 3.022 0.593 1.901 - 2TET C31 54 3.043 0.649 1.770 - 2TET O4 55 2.931 0.647 1.693 - 2TET C32 56 2.928 0.720 1.570 - 2TET C33 57 3.165 0.709 1.740 - 2TET C34 58 3.263 0.712 1.830 - 2TET C35 59 3.100 0.548 2.132 - 2TET C36 60 3.003 0.610 2.211 - 2TET C37 61 2.978 0.572 2.343 - 2TET C38 62 3.052 0.463 2.393 - 2TET C39 63 3.156 0.399 2.319 - 2TET C40 64 3.180 0.445 2.189 - 2TET C41 65 3.238 0.290 2.383 - 2TET N2 66 3.370 0.284 2.319 - 2TET C42 67 3.173 0.156 2.345 - 2TET C43 68 3.349 0.720 2.170 - 2TET C44 69 3.457 0.738 2.248 - 2TET H20 70 3.703 0.589 2.070 - 2TET H21 71 3.510 0.566 1.914 - 2TET H22 72 2.932 0.537 1.926 - 2TET H23 73 2.994 0.677 1.492 - 2TET H24 74 2.958 0.822 1.593 - 2TET H25 75 2.826 0.722 1.533 - 2TET H26 76 3.184 0.745 1.640 - 2TET H27 77 3.353 0.765 1.799 - 2TET H28 78 2.946 0.691 2.169 - 2TET H29 79 2.901 0.616 2.404 - 2TET H30 80 3.021 0.420 2.488 - 2TET H31 81 3.262 0.406 2.127 - 2TET H32 82 3.242 0.310 2.490 - 2TET H33 83 3.396 0.207 2.256 - 2TET H34 84 3.066 0.162 2.367 - 2TET H35 85 3.217 0.071 2.397 - 2TET H36 86 3.179 0.139 2.238 - 2TET H37 87 3.253 0.757 2.202 - 2TET H38 88 3.445 0.793 2.342 - 3TET C45 89 3.475 0.361 2.356 - 3TET O5 90 3.465 0.455 2.441 - 3TET C46 91 3.598 0.347 2.282 - 3TET C47 92 3.722 0.394 2.338 - 3TET C48 93 3.833 0.386 2.264 - 3TET C49 94 3.832 0.340 2.133 - 3TET C50 95 3.958 0.347 2.049 - 3TET C51 96 3.999 0.235 1.974 - 3TET C52 97 4.112 0.246 1.889 - 3TET C53 98 4.183 0.368 1.886 - 3TET O6 99 4.285 0.379 1.792 - 3TET C54 100 4.308 0.507 1.741 - 3TET C55 101 4.158 0.470 1.984 - 3TET C56 102 4.033 0.465 2.053 - 3TET C57 103 3.940 0.100 1.980 - 3TET C58 104 3.916 0.024 1.863 - 3TET C59 105 3.866 -0.104 1.878 - 3TET C60 106 3.831 -0.161 1.997 - 3TET C61 107 3.861 -0.086 2.116 - 3TET C62 108 3.914 0.042 2.103 - 3TET C63 109 3.829 -0.147 2.251 - 3TET N3 110 3.815 -0.055 2.357 - 3TET C64 111 3.942 -0.242 2.283 - 3TET C65 112 3.713 0.303 2.075 - 3TET C66 113 3.594 0.306 2.150 - 3TET H39 114 3.733 0.432 2.440 - 3TET H40 115 3.929 0.413 2.306 - 3TET H41 116 4.148 0.173 1.816 - 3TET H42 117 4.218 0.548 1.695 - 3TET H43 118 4.376 0.510 1.656 - 3TET H44 119 4.351 0.576 1.814 - 3TET H45 120 4.218 0.560 1.981 - 3TET H46 121 3.994 0.551 2.105 - 3TET H47 122 3.940 0.063 1.765 - 3TET H48 123 3.847 -0.169 1.793 - 3TET H49 124 3.792 -0.262 2.006 - 3TET H50 125 3.940 0.102 2.190 - 3TET H51 126 3.735 -0.203 2.247 - 3TET H52 127 3.882 -0.068 2.433 - 3TET H53 128 3.925 -0.326 2.351 - 3TET H54 129 4.027 -0.175 2.305 - 3TET H55 130 3.969 -0.297 2.193 - 3TET H56 131 3.719 0.262 1.975 - 3TET H57 132 3.504 0.266 2.103 - 4TET C67 133 3.695 0.011 2.385 - 4TET O7 134 3.601 -0.001 2.308 - 4TET C68 135 3.676 0.082 2.514 - 4TET C69 136 3.547 0.111 2.564 - 4TET C70 137 3.530 0.192 2.677 - 4TET C71 138 3.645 0.264 2.734 - 4TET C72 139 3.609 0.359 2.840 - 4TET C73 140 3.676 0.367 2.966 - 4TET C74 141 3.626 0.464 3.058 - 4TET C75 142 3.524 0.551 3.029 - 4TET O8 143 3.491 0.646 3.128 - 4TET C76 144 3.390 0.747 3.107 - 4TET C77 145 3.466 0.542 2.902 - 4TET C78 146 3.501 0.445 2.809 - 4TET C79 147 3.771 0.265 3.018 - 4TET C80 148 3.885 0.299 3.087 - 4TET C81 149 3.985 0.200 3.127 - 4TET C82 150 3.962 0.071 3.091 - 4TET C83 151 3.854 0.028 3.021 - 4TET C84 152 3.762 0.127 2.986 - 4TET C85 153 3.835 -0.122 2.977 - 4TET N4 154 3.844 -0.126 2.832 - 4TET C86 155 3.711 -0.191 3.023 - 4TET C87 156 3.776 0.241 2.689 - 4TET C88 157 3.791 0.148 2.579 - 4TET H58 158 3.454 0.076 2.521 - 4TET H59 159 3.431 0.219 2.711 - 4TET H60 160 3.668 0.466 3.157 - 4TET H61 161 3.376 0.805 3.198 - 4TET H62 162 3.298 0.700 3.070 - 4TET H63 163 3.425 0.823 3.035 - 4TET H64 164 3.395 0.617 2.868 - 4TET H65 165 3.453 0.451 2.711 - 4TET H66 166 3.914 0.401 3.109 - 4TET H67 167 4.081 0.226 3.170 - 4TET H68 168 4.040 0.000 3.116 - 4TET H69 169 3.680 0.106 2.918 - 4TET H70 170 3.921 -0.178 3.016 - 4TET H71 171 3.759 -0.134 2.777 - 4TET H72 172 3.618 -0.155 2.978 - 4TET H73 173 3.701 -0.154 3.125 - 4TET H74 174 3.721 -0.300 3.031 - 4TET H75 175 3.861 0.296 2.729 - 4TET H76 176 3.888 0.125 2.536 - 5CAP C89 177 4.393 1.687 2.433 - 5CAP O9 178 4.266 1.642 2.490 - 5CAP H77 179 4.447 1.729 2.518 - 5CAP H78 180 4.384 1.765 2.357 - 5CAP H79 181 4.448 1.600 2.395 - 6CAP C90 182 4.201 0.072 2.751 - 6CAP C91 183 4.201 -0.084 2.762 - 6CAP C92 184 4.316 -0.120 2.862 - 6CAP C93 185 4.234 -0.146 2.625 - 6CAP O10 186 4.076 -0.118 2.824 - 6CAP C94 187 3.962 -0.125 2.755 - 6CAP O11 188 3.949 -0.116 2.634 - 6CAP H80 189 4.187 0.116 2.851 - 6CAP H81 190 4.126 0.114 2.683 - 6CAP H82 191 4.296 0.099 2.704 - 6CAP H83 192 4.414 -0.100 2.817 - 6CAP H84 193 4.312 -0.227 2.881 - 6CAP H85 194 4.313 -0.063 2.955 - 6CAP H86 195 4.342 -0.146 2.607 - 6CAP H87 196 4.202 -0.250 2.618 - 6CAP H88 197 4.176 -0.083 2.557 - 4.35599 4.35599 4.35599 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244000.0 - 197 - 1TET C1 1 3.837 1.723 2.462 - 1TET O1 2 3.853 1.696 2.345 - 1TET C2 3 3.775 1.616 2.548 - 1TET C3 4 3.743 1.489 2.492 - 1TET C4 5 3.692 1.386 2.570 - 1TET C5 6 3.676 1.401 2.707 - 1TET C6 7 3.625 1.291 2.794 - 1TET C7 8 3.667 1.154 2.793 - 1TET C8 9 3.611 1.065 2.889 - 1TET C9 10 3.514 1.104 2.987 - 1TET O2 11 3.484 1.016 3.082 - 1TET C10 12 3.348 1.015 3.122 - 1TET C11 13 3.476 1.236 2.983 - 1TET C12 14 3.531 1.326 2.888 - 1TET C13 15 3.770 1.107 2.699 - 1TET C14 16 3.889 1.180 2.678 - 1TET C15 17 3.988 1.139 2.592 - 1TET C16 18 3.971 1.018 2.527 - 1TET C17 19 3.860 0.931 2.553 - 1TET C18 20 3.755 0.981 2.634 - 1TET C19 21 3.851 0.791 2.493 - 1TET N1 22 3.743 0.782 2.396 - 1TET C20 23 3.834 0.691 2.607 - 1TET C21 24 3.697 1.529 2.758 - 1TET C22 25 3.744 1.639 2.686 - 1TET H1 26 3.751 1.479 2.385 - 1TET H2 27 3.662 1.292 2.525 - 1TET H3 28 3.644 0.962 2.887 - 1TET H4 29 3.279 1.024 3.038 - 1TET H5 30 3.313 1.088 3.195 - 1TET H6 31 3.331 0.915 3.165 - 1TET H7 32 3.413 1.279 3.062 - 1TET H8 33 3.492 1.427 2.896 - 1TET H9 34 3.898 1.278 2.725 - 1TET H10 35 4.075 1.200 2.567 - 1TET H11 36 4.052 0.988 2.460 - 1TET H12 37 3.657 0.933 2.637 - 1TET H13 38 3.945 0.764 2.443 - 1TET H14 39 3.648 0.779 2.435 - 1TET H15 40 3.746 0.719 2.666 - 1TET H16 41 3.922 0.681 2.671 - 1TET H17 42 3.817 0.590 2.572 - 1TET H18 43 3.677 1.546 2.863 - 1TET H19 44 3.757 1.737 2.732 - 2TET C23 45 3.750 0.754 2.264 - 2TET O3 46 3.858 0.736 2.211 - 2TET C24 47 3.632 0.748 2.182 - 2TET C25 48 3.509 0.800 2.230 - 2TET C26 49 3.394 0.783 2.150 - 2TET C27 50 3.397 0.718 2.025 - 2TET C28 51 3.280 0.697 1.933 - 2TET C29 52 3.153 0.645 1.976 - 2TET C30 53 3.055 0.626 1.876 - 2TET C31 54 3.074 0.662 1.738 - 2TET O4 55 2.970 0.644 1.649 - 2TET C32 56 2.991 0.670 1.513 - 2TET C33 57 3.194 0.716 1.698 - 2TET C34 58 3.296 0.736 1.798 - 2TET C35 59 3.130 0.609 2.115 - 2TET C36 60 3.015 0.652 2.177 - 2TET C37 61 2.989 0.624 2.311 - 2TET C38 62 3.076 0.549 2.384 - 2TET C39 63 3.198 0.505 2.328 - 2TET C40 64 3.222 0.528 2.190 - 2TET C41 65 3.295 0.431 2.415 - 2TET N2 66 3.416 0.380 2.350 - 2TET C42 67 3.222 0.312 2.478 - 2TET C43 68 3.516 0.664 1.981 - 2TET C44 69 3.630 0.678 2.060 - 2TET H20 70 3.504 0.863 2.318 - 2TET H21 71 3.300 0.828 2.181 - 2TET H22 72 2.955 0.591 1.896 - 2TET H23 73 3.070 0.600 1.484 - 2TET H24 74 3.033 0.768 1.489 - 2TET H25 75 2.908 0.647 1.444 - 2TET H26 76 3.226 0.749 1.600 - 2TET H27 77 3.396 0.771 1.772 - 2TET H28 78 2.945 0.710 2.118 - 2TET H29 79 2.899 0.663 2.357 - 2TET H30 80 3.047 0.539 2.488 - 2TET H31 81 3.310 0.487 2.142 - 2TET H32 82 3.328 0.501 2.493 - 2TET H33 83 3.408 0.304 2.283 - 2TET H34 84 3.194 0.243 2.397 - 2TET H35 85 3.137 0.333 2.543 - 2TET H36 86 3.289 0.257 2.544 - 2TET H37 87 3.526 0.603 1.892 - 2TET H38 88 3.717 0.633 2.014 - 3TET C45 89 3.539 0.435 2.368 - 3TET O5 90 3.557 0.529 2.442 - 3TET C46 91 3.638 0.392 2.263 - 3TET C47 92 3.772 0.419 2.275 - 3TET C48 93 3.870 0.385 2.187 - 3TET C49 94 3.838 0.308 2.067 - 3TET C50 95 3.940 0.278 1.963 - 3TET C51 96 3.956 0.150 1.911 - 3TET C52 97 4.043 0.137 1.798 - 3TET C53 98 4.126 0.240 1.749 - 3TET O6 99 4.200 0.215 1.641 - 3TET C54 100 4.316 0.298 1.630 - 3TET C55 101 4.112 0.365 1.811 - 3TET C56 102 4.014 0.386 1.913 - 3TET C57 103 3.885 0.039 1.963 - 3TET C58 104 3.827 -0.049 1.866 - 3TET C59 105 3.759 -0.170 1.897 - 3TET C60 106 3.744 -0.200 2.036 - 3TET C61 107 3.799 -0.110 2.136 - 3TET C62 108 3.874 0.003 2.093 - 3TET C63 109 3.775 -0.150 2.279 - 3TET N3 110 3.793 -0.038 2.380 - 3TET C64 111 3.875 -0.261 2.312 - 3TET C65 112 3.705 0.267 2.053 - 3TET C66 113 3.607 0.311 2.149 - 3TET H39 114 3.803 0.486 2.355 - 3TET H40 115 3.971 0.426 2.197 - 3TET H41 116 4.057 0.043 1.746 - 3TET H42 117 4.383 0.300 1.717 - 3TET H43 118 4.294 0.402 1.605 - 3TET H44 119 4.374 0.259 1.546 - 3TET H45 120 4.162 0.450 1.765 - 3TET H46 121 4.002 0.487 1.952 - 3TET H47 122 3.840 -0.024 1.761 - 3TET H48 123 3.728 -0.240 1.820 - 3TET H49 124 3.698 -0.291 2.073 - 3TET H50 125 3.916 0.075 2.162 - 3TET H51 126 3.672 -0.188 2.285 - 3TET H52 127 3.880 -0.038 2.433 - 3TET H53 128 3.972 -0.227 2.272 - 3TET H54 129 3.840 -0.358 2.277 - 3TET H55 130 3.875 -0.280 2.420 - 3TET H56 131 3.679 0.203 1.969 - 3TET H57 132 3.510 0.267 2.133 - 4TET C67 133 3.691 0.042 2.426 - 4TET O7 134 3.585 0.029 2.377 - 4TET C68 135 3.705 0.139 2.537 - 4TET C69 136 3.590 0.175 2.612 - 4TET C70 137 3.605 0.277 2.707 - 4TET C71 138 3.732 0.327 2.746 - 4TET C72 139 3.745 0.428 2.857 - 4TET C73 140 3.823 0.412 2.970 - 4TET C74 141 3.821 0.513 3.069 - 4TET C75 142 3.750 0.633 3.058 - 4TET O8 143 3.737 0.737 3.153 - 4TET C76 144 3.780 0.711 3.287 - 4TET C77 145 3.667 0.640 2.948 - 4TET C78 146 3.660 0.539 2.847 - 4TET C79 147 3.895 0.283 2.981 - 4TET C80 148 4.035 0.292 3.007 - 4TET C81 149 4.107 0.173 3.023 - 4TET C82 150 4.044 0.045 3.011 - 4TET C83 151 3.909 0.037 2.977 - 4TET C84 152 3.836 0.156 2.965 - 4TET C85 153 3.842 -0.096 2.944 - 4TET N4 154 3.847 -0.104 2.794 - 4TET C86 155 3.698 -0.108 2.993 - 4TET C87 156 3.846 0.282 2.680 - 4TET C88 157 3.833 0.195 2.565 - 4TET H58 158 3.489 0.154 2.578 - 4TET H59 159 3.510 0.306 2.749 - 4TET H60 160 3.867 0.493 3.165 - 4TET H61 161 3.889 0.717 3.291 - 4TET H62 162 3.750 0.610 3.317 - 4TET H63 163 3.747 0.792 3.353 - 4TET H64 164 3.592 0.718 2.949 - 4TET H65 165 3.594 0.544 2.761 - 4TET H66 166 4.098 0.381 3.013 - 4TET H67 167 4.215 0.182 3.032 - 4TET H68 168 4.100 -0.048 3.018 - 4TET H69 169 3.730 0.156 2.941 - 4TET H70 170 3.893 -0.181 2.989 - 4TET H71 171 3.787 -0.046 2.736 - 4TET H72 172 3.632 -0.036 2.944 - 4TET H73 173 3.682 -0.093 3.100 - 4TET H74 174 3.661 -0.205 2.959 - 4TET H75 175 3.946 0.313 2.709 - 4TET H76 176 3.915 0.156 2.506 - 5CAP C89 177 3.934 1.935 2.434 - 5CAP O9 178 3.872 1.844 2.523 - 5CAP H77 179 3.869 1.962 2.350 - 5CAP H78 180 4.031 1.906 2.393 - 5CAP H79 181 3.948 2.028 2.490 - 6CAP C90 182 4.118 -0.345 2.589 - 6CAP C91 183 4.168 -0.248 2.693 - 6CAP C92 184 4.247 -0.125 2.633 - 6CAP C93 185 4.259 -0.330 2.792 - 6CAP O10 186 4.054 -0.212 2.771 - 6CAP C94 187 3.956 -0.136 2.719 - 6CAP O11 188 3.955 -0.092 2.606 - 6CAP H80 189 4.079 -0.297 2.499 - 6CAP H81 190 4.039 -0.412 2.626 - 6CAP H82 191 4.204 -0.404 2.557 - 6CAP H83 192 4.345 -0.159 2.596 - 6CAP H84 193 4.250 -0.045 2.707 - 6CAP H85 194 4.193 -0.096 2.542 - 6CAP H86 195 4.222 -0.432 2.801 - 6CAP H87 196 4.358 -0.331 2.746 - 6CAP H88 197 4.262 -0.282 2.891 - 4.34208 4.34208 4.34208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252000.0 - 197 - 1TET C1 1 4.116 0.802 3.031 - 1TET O1 2 4.026 0.822 3.115 - 1TET C2 3 4.124 0.894 2.919 - 1TET C3 4 4.223 0.872 2.817 - 1TET C4 5 4.225 0.955 2.702 - 1TET C5 6 4.139 1.066 2.688 - 1TET C6 7 4.151 1.160 2.575 - 1TET C7 8 4.040 1.192 2.495 - 1TET C8 9 4.055 1.290 2.392 - 1TET C9 10 4.174 1.347 2.357 - 1TET O2 11 4.190 1.438 2.253 - 1TET C10 12 4.077 1.492 2.190 - 1TET C11 13 4.289 1.309 2.434 - 1TET C12 14 4.275 1.213 2.541 - 1TET C13 15 3.906 1.142 2.515 - 1TET C14 16 3.804 1.216 2.579 - 1TET C15 17 3.679 1.168 2.596 - 1TET C16 18 3.649 1.033 2.559 - 1TET C17 19 3.752 0.952 2.501 - 1TET C18 20 3.882 1.011 2.479 - 1TET C19 21 3.730 0.809 2.468 - 1TET N1 22 3.612 0.785 2.386 - 1TET C20 23 3.733 0.725 2.602 - 1TET C21 24 4.049 1.087 2.789 - 1TET C22 25 4.039 1.002 2.905 - 1TET H1 26 4.290 0.787 2.824 - 1TET H2 27 4.304 0.939 2.630 - 1TET H3 28 3.963 1.311 2.338 - 1TET H4 29 4.014 1.424 2.133 - 1TET H5 30 4.107 1.567 2.116 - 1TET H6 31 4.018 1.537 2.268 - 1TET H7 32 4.387 1.351 2.410 - 1TET H8 33 4.365 1.188 2.595 - 1TET H9 34 3.821 1.318 2.611 - 1TET H10 35 3.608 1.229 2.652 - 1TET H11 36 3.549 0.995 2.576 - 1TET H12 37 3.966 0.948 2.449 - 1TET H13 38 3.821 0.771 2.421 - 1TET H14 39 3.526 0.754 2.432 - 1TET H15 40 3.703 0.621 2.591 - 1TET H16 41 3.660 0.770 2.670 - 1TET H17 42 3.837 0.718 2.635 - 1TET H18 43 3.984 1.173 2.773 - 1TET H19 44 3.976 1.035 2.987 - 2TET C23 45 3.614 0.749 2.254 - 2TET O3 46 3.718 0.750 2.194 - 2TET C24 47 3.488 0.697 2.188 - 2TET C25 48 3.497 0.606 2.077 - 2TET C26 49 3.382 0.567 2.006 - 2TET C27 50 3.258 0.613 2.055 - 2TET C28 51 3.134 0.569 1.988 - 2TET C29 52 3.034 0.497 2.061 - 2TET C30 53 2.917 0.451 1.991 - 2TET C31 54 2.897 0.463 1.854 - 2TET O4 55 2.786 0.407 1.801 - 2TET C32 56 2.810 0.303 1.703 - 2TET C33 57 2.993 0.531 1.779 - 2TET C34 58 3.110 0.582 1.849 - 2TET C35 59 3.036 0.470 2.210 - 2TET C36 60 2.927 0.509 2.291 - 2TET C37 61 2.932 0.493 2.431 - 2TET C38 62 3.040 0.419 2.484 - 2TET C39 63 3.147 0.374 2.406 - 2TET C40 64 3.149 0.402 2.267 - 2TET C41 65 3.257 0.295 2.473 - 2TET N2 66 3.375 0.286 2.396 - 2TET C42 67 3.210 0.151 2.500 - 2TET C43 68 3.252 0.692 2.171 - 2TET C44 69 3.364 0.735 2.232 - 2TET H20 70 3.596 0.576 2.043 - 2TET H21 71 3.403 0.510 1.916 - 2TET H22 72 2.835 0.401 2.041 - 2TET H23 73 2.911 0.277 1.673 - 2TET H24 74 2.752 0.328 1.613 - 2TET H25 75 2.767 0.209 1.737 - 2TET H26 76 2.990 0.542 1.671 - 2TET H27 77 3.189 0.630 1.792 - 2TET H28 78 2.840 0.554 2.245 - 2TET H29 79 2.848 0.522 2.493 - 2TET H30 80 3.044 0.400 2.590 - 2TET H31 81 3.232 0.387 2.199 - 2TET H32 82 3.277 0.338 2.573 - 2TET H33 83 3.389 0.210 2.329 - 2TET H34 84 3.284 0.097 2.561 - 2TET H35 85 3.194 0.092 2.409 - 2TET H36 86 3.118 0.147 2.559 - 2TET H37 87 3.155 0.721 2.211 - 2TET H38 88 3.352 0.794 2.322 - 3TET C45 89 3.480 0.371 2.405 - 3TET O5 90 3.476 0.471 2.478 - 3TET C46 91 3.580 0.366 2.307 - 3TET C47 92 3.576 0.264 2.203 - 3TET C48 93 3.677 0.259 2.111 - 3TET C49 94 3.783 0.352 2.110 - 3TET C50 95 3.876 0.347 1.998 - 3TET C51 96 3.938 0.227 1.944 - 3TET C52 97 4.028 0.242 1.832 - 3TET C53 98 4.060 0.364 1.771 - 3TET O6 99 4.153 0.367 1.668 - 3TET C54 100 4.206 0.493 1.635 - 3TET C55 101 3.989 0.473 1.823 - 3TET C56 102 3.903 0.466 1.932 - 3TET C57 103 3.918 0.093 2.011 - 3TET C58 104 3.899 -0.027 1.932 - 3TET C59 105 3.907 -0.151 1.990 - 3TET C60 106 3.936 -0.165 2.126 - 3TET C61 107 3.947 -0.049 2.206 - 3TET C62 108 3.944 0.080 2.150 - 3TET C63 109 3.990 -0.068 2.351 - 3TET N3 110 3.900 0.017 2.433 - 3TET C64 111 4.130 -0.026 2.385 - 3TET C65 112 3.791 0.443 2.213 - 3TET C66 113 3.693 0.450 2.313 - 3TET H39 114 3.501 0.186 2.203 - 3TET H40 115 3.661 0.183 2.035 - 3TET H41 116 4.075 0.155 1.788 - 3TET H42 117 4.211 0.565 1.717 - 3TET H43 118 4.147 0.551 1.562 - 3TET H44 119 4.303 0.476 1.587 - 3TET H45 120 4.016 0.571 1.784 - 3TET H46 121 3.857 0.563 1.954 - 3TET H47 122 3.890 -0.020 1.824 - 3TET H48 123 3.891 -0.245 1.937 - 3TET H49 124 3.955 -0.263 2.170 - 3TET H50 125 3.964 0.169 2.210 - 3TET H51 126 3.972 -0.173 2.377 - 3TET H52 127 3.935 0.097 2.486 - 3TET H53 128 4.203 -0.079 2.323 - 3TET H54 129 4.151 -0.056 2.488 - 3TET H55 130 4.144 0.081 2.370 - 3TET H56 131 3.879 0.506 2.217 - 3TET H57 132 3.714 0.515 2.397 - 4TET C67 133 3.781 -0.033 2.487 - 4TET O7 134 3.743 -0.147 2.458 - 4TET C68 135 3.695 0.044 2.575 - 4TET C69 136 3.593 -0.014 2.650 - 4TET C70 137 3.517 0.058 2.739 - 4TET C71 138 3.520 0.200 2.744 - 4TET C72 139 3.426 0.271 2.836 - 4TET C73 140 3.458 0.380 2.921 - 4TET C74 141 3.366 0.433 3.012 - 4TET C75 142 3.241 0.375 3.022 - 4TET O8 143 3.141 0.412 3.111 - 4TET C76 144 3.159 0.531 3.186 - 4TET C77 145 3.205 0.271 2.939 - 4TET C78 146 3.294 0.215 2.845 - 4TET C79 147 3.595 0.441 2.929 - 4TET C80 148 3.617 0.581 2.922 - 4TET C81 149 3.736 0.640 2.928 - 4TET C82 150 3.849 0.557 2.943 - 4TET C83 151 3.842 0.419 2.951 - 4TET C84 152 3.712 0.360 2.942 - 4TET C85 153 3.970 0.336 2.953 - 4TET N4 154 3.979 0.261 2.830 - 4TET C86 155 3.966 0.235 3.070 - 4TET C87 156 3.616 0.266 2.657 - 4TET C88 157 3.699 0.186 2.578 - 4TET H58 158 3.568 -0.120 2.643 - 4TET H59 159 3.447 0.006 2.805 - 4TET H60 160 3.401 0.516 3.072 - 4TET H61 161 3.068 0.551 3.244 - 4TET H62 162 3.170 0.615 3.116 - 4TET H63 163 3.244 0.528 3.252 - 4TET H64 164 3.108 0.227 2.957 - 4TET H65 165 3.263 0.128 2.788 - 4TET H66 166 3.524 0.635 2.902 - 4TET H67 167 3.743 0.749 2.923 - 4TET H68 168 3.949 0.599 2.948 - 4TET H69 169 3.700 0.251 2.946 - 4TET H70 170 4.056 0.402 2.965 - 4TET H71 171 3.915 0.182 2.819 - 4TET H72 172 4.053 0.169 3.062 - 4TET H73 173 3.883 0.165 3.058 - 4TET H74 174 3.966 0.287 3.167 - 4TET H75 175 3.626 0.375 2.656 - 4TET H76 176 3.768 0.232 2.508 - 5CAP C89 177 4.196 0.621 3.154 - 5CAP O9 178 4.207 0.702 3.035 - 5CAP H77 179 4.215 0.690 3.237 - 5CAP H78 180 4.274 0.544 3.157 - 5CAP H79 181 4.094 0.581 3.150 - 6CAP C90 182 4.025 0.479 2.463 - 6CAP C91 183 4.138 0.468 2.566 - 6CAP C92 184 4.192 0.613 2.584 - 6CAP C93 185 4.254 0.382 2.520 - 6CAP O10 186 4.083 0.431 2.695 - 6CAP C94 187 4.024 0.307 2.711 - 6CAP O11 188 4.009 0.224 2.621 - 6CAP H80 189 3.994 0.379 2.435 - 6CAP H81 190 4.063 0.530 2.375 - 6CAP H82 191 3.941 0.533 2.508 - 6CAP H83 192 4.108 0.679 2.610 - 6CAP H84 193 4.248 0.646 2.497 - 6CAP H85 194 4.261 0.611 2.669 - 6CAP H86 195 4.313 0.348 2.605 - 6CAP H87 196 4.215 0.291 2.472 - 6CAP H88 197 4.315 0.429 2.442 - 4.35286 4.35286 4.35286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258000.0 - 197 - 1TET C1 1 4.360 1.263 2.431 - 1TET O1 2 4.444 1.256 2.517 - 1TET C2 3 4.219 1.270 2.479 - 1TET C3 4 4.113 1.314 2.394 - 1TET C4 5 3.988 1.342 2.443 - 1TET C5 6 3.958 1.318 2.576 - 1TET C6 7 3.827 1.362 2.624 - 1TET C7 8 3.741 1.272 2.683 - 1TET C8 9 3.621 1.325 2.741 - 1TET C9 10 3.583 1.459 2.720 - 1TET O2 11 3.463 1.498 2.777 - 1TET C10 12 3.388 1.609 2.718 - 1TET C11 13 3.665 1.543 2.651 - 1TET C12 14 3.790 1.502 2.608 - 1TET C13 15 3.773 1.129 2.706 - 1TET C14 16 3.787 1.066 2.831 - 1TET C15 17 3.825 0.931 2.848 - 1TET C16 18 3.855 0.857 2.741 - 1TET C17 19 3.846 0.912 2.604 - 1TET C18 20 3.807 1.048 2.591 - 1TET C19 21 3.891 0.833 2.482 - 1TET N1 22 3.777 0.765 2.426 - 1TET C20 23 3.995 0.722 2.511 - 1TET C21 24 4.050 1.252 2.661 - 1TET C22 25 4.183 1.240 2.611 - 1TET H1 26 4.140 1.331 2.289 - 1TET H2 27 3.919 1.390 2.373 - 1TET H3 28 3.553 1.261 2.798 - 1TET H4 29 3.296 1.635 2.770 - 1TET H5 30 3.370 1.573 2.616 - 1TET H6 31 3.448 1.700 2.713 - 1TET H7 32 3.638 1.648 2.647 - 1TET H8 33 3.859 1.570 2.557 - 1TET H9 34 3.763 1.124 2.920 - 1TET H10 35 3.823 0.893 2.949 - 1TET H11 36 3.875 0.751 2.758 - 1TET H12 37 3.796 1.087 2.490 - 1TET H13 38 3.931 0.907 2.412 - 1TET H14 39 3.696 0.763 2.489 - 1TET H15 40 3.944 0.646 2.572 - 1TET H16 41 4.084 0.760 2.562 - 1TET H17 42 4.032 0.678 2.417 - 1TET H18 43 4.011 1.226 2.759 - 1TET H19 44 4.252 1.189 2.678 - 2TET C23 45 3.755 0.740 2.290 - 2TET O3 46 3.849 0.767 2.214 - 2TET C24 47 3.623 0.716 2.227 - 2TET C25 48 3.611 0.660 2.097 - 2TET C26 49 3.487 0.646 2.029 - 2TET C27 50 3.374 0.694 2.090 - 2TET C28 51 3.241 0.676 2.015 - 2TET C29 52 3.123 0.624 2.073 - 2TET C30 53 3.009 0.620 1.988 - 2TET C31 54 3.011 0.660 1.849 - 2TET O4 55 2.892 0.650 1.783 - 2TET C32 56 2.900 0.683 1.643 - 2TET C33 57 3.132 0.702 1.798 - 2TET C34 58 3.248 0.709 1.880 - 2TET C35 59 3.105 0.579 2.210 - 2TET C36 60 3.006 0.630 2.302 - 2TET C37 61 2.995 0.577 2.432 - 2TET C38 62 3.084 0.480 2.472 - 2TET C39 63 3.185 0.434 2.387 - 2TET C40 64 3.191 0.480 2.250 - 2TET C41 65 3.283 0.328 2.437 - 2TET N2 66 3.402 0.326 2.357 - 2TET C42 67 3.231 0.183 2.432 - 2TET C43 68 3.382 0.755 2.216 - 2TET C44 69 3.507 0.772 2.281 - 2TET H20 70 3.694 0.614 2.044 - 2TET H21 71 3.492 0.581 1.942 - 2TET H22 72 2.913 0.589 2.026 - 2TET H23 73 2.801 0.679 1.598 - 2TET H24 74 2.957 0.603 1.595 - 2TET H25 75 2.939 0.782 1.621 - 2TET H26 76 3.149 0.732 1.694 - 2TET H27 77 3.344 0.754 1.855 - 2TET H28 78 2.924 0.697 2.277 - 2TET H29 79 2.908 0.603 2.491 - 2TET H30 80 3.081 0.437 2.571 - 2TET H31 81 3.271 0.443 2.187 - 2TET H32 82 3.306 0.338 2.543 - 2TET H33 83 3.399 0.256 2.282 - 2TET H34 84 3.297 0.107 2.470 - 2TET H35 85 3.200 0.157 2.329 - 2TET H36 86 3.142 0.178 2.496 - 2TET H37 87 3.295 0.797 2.265 - 2TET H38 88 3.507 0.815 2.380 - 3TET C45 89 3.527 0.374 2.389 - 3TET O5 90 3.543 0.446 2.492 - 3TET C46 91 3.651 0.327 2.315 - 3TET C47 92 3.643 0.247 2.199 - 3TET C48 93 3.753 0.237 2.113 - 3TET C49 94 3.877 0.303 2.138 - 3TET C50 95 3.983 0.308 2.030 - 3TET C51 96 4.026 0.189 1.965 - 3TET C52 97 4.117 0.208 1.855 - 3TET C53 98 4.180 0.326 1.831 - 3TET O6 99 4.283 0.320 1.735 - 3TET C54 100 4.353 0.444 1.708 - 3TET C55 101 4.146 0.441 1.908 - 3TET C56 102 4.043 0.434 2.007 - 3TET C57 103 3.975 0.054 2.002 - 3TET C58 104 3.943 -0.048 1.903 - 3TET C59 105 3.911 -0.177 1.941 - 3TET C60 106 3.919 -0.212 2.076 - 3TET C61 107 3.948 -0.117 2.177 - 3TET C62 108 3.976 0.013 2.136 - 3TET C63 109 3.942 -0.161 2.321 - 3TET N3 110 3.842 -0.087 2.399 - 3TET C64 111 4.073 -0.132 2.394 - 3TET C65 112 3.893 0.373 2.263 - 3TET C66 113 3.779 0.384 2.349 - 3TET H39 114 3.549 0.198 2.176 - 3TET H40 115 3.733 0.182 2.021 - 3TET H41 116 4.152 0.121 1.799 - 3TET H42 117 4.281 0.522 1.679 - 3TET H43 118 4.425 0.432 1.626 - 3TET H44 119 4.413 0.467 1.796 - 3TET H45 120 4.192 0.537 1.884 - 3TET H46 121 4.011 0.524 2.059 - 3TET H47 122 3.930 -0.013 1.801 - 3TET H48 123 3.879 -0.253 1.872 - 3TET H49 124 3.887 -0.310 2.109 - 3TET H50 125 4.024 0.086 2.203 - 3TET H51 126 3.920 -0.268 2.329 - 3TET H52 127 3.877 -0.010 2.456 - 3TET H53 128 4.067 -0.158 2.500 - 3TET H54 129 4.100 -0.026 2.385 - 3TET H55 130 4.152 -0.188 2.343 - 3TET H56 131 3.988 0.415 2.296 - 3TET H57 132 3.783 0.432 2.446 - 4TET C67 133 3.719 -0.138 2.435 - 4TET O7 134 3.681 -0.250 2.404 - 4TET C68 135 3.627 -0.063 2.527 - 4TET C69 136 3.523 -0.128 2.592 - 4TET C70 137 3.436 -0.046 2.676 - 4TET C71 138 3.460 0.090 2.698 - 4TET C72 139 3.379 0.167 2.802 - 4TET C73 140 3.435 0.249 2.906 - 4TET C74 141 3.347 0.320 2.985 - 4TET C75 142 3.207 0.307 2.975 - 4TET O8 143 3.113 0.354 3.067 - 4TET C76 144 3.150 0.474 3.130 - 4TET C77 145 3.153 0.225 2.875 - 4TET C78 146 3.241 0.156 2.789 - 4TET C79 147 3.573 0.248 2.948 - 4TET C80 148 3.630 0.362 2.999 - 4TET C81 149 3.766 0.368 3.038 - 4TET C82 150 3.843 0.253 3.032 - 4TET C83 151 3.791 0.137 2.982 - 4TET C84 152 3.659 0.134 2.936 - 4TET C85 153 3.882 0.011 2.976 - 4TET N4 154 3.897 -0.020 2.837 - 4TET C86 155 3.815 -0.111 3.049 - 4TET C87 156 3.569 0.147 2.633 - 4TET C88 157 3.653 0.070 2.559 - 4TET H58 158 3.498 -0.232 2.575 - 4TET H59 159 3.351 -0.097 2.722 - 4TET H60 160 3.393 0.379 3.065 - 4TET H61 161 3.058 0.525 3.157 - 4TET H62 162 3.200 0.542 3.061 - 4TET H63 163 3.206 0.453 3.221 - 4TET H64 164 3.046 0.221 2.865 - 4TET H65 165 3.206 0.094 2.706 - 4TET H66 166 3.575 0.456 2.999 - 4TET H67 167 3.800 0.458 3.089 - 4TET H68 168 3.944 0.269 3.069 - 4TET H69 169 3.621 0.043 2.890 - 4TET H70 170 3.977 0.038 3.024 - 4TET H71 171 3.816 -0.063 2.793 - 4TET H72 172 3.863 -0.201 3.011 - 4TET H73 173 3.709 -0.108 3.023 - 4TET H74 174 3.838 -0.099 3.155 - 4TET H75 175 3.599 0.249 2.652 - 4TET H76 176 3.741 0.120 2.519 - 5CAP C89 177 4.521 1.246 2.260 - 5CAP O9 178 4.385 1.272 2.297 - 5CAP H77 179 4.536 1.244 2.152 - 5CAP H78 180 4.555 1.147 2.292 - 5CAP H79 181 4.586 1.323 2.300 - 6CAP C90 182 4.218 0.184 2.622 - 6CAP C91 183 4.123 0.252 2.729 - 6CAP C92 184 4.032 0.340 2.647 - 6CAP C93 185 4.212 0.336 2.821 - 6CAP O10 186 4.052 0.159 2.808 - 6CAP C94 187 3.973 0.060 2.757 - 6CAP O11 188 3.965 0.027 2.637 - 6CAP H80 189 4.164 0.136 2.541 - 6CAP H81 190 4.277 0.114 2.681 - 6CAP H82 191 4.282 0.265 2.584 - 6CAP H83 192 3.997 0.284 2.560 - 6CAP H84 193 4.093 0.420 2.608 - 6CAP H85 194 3.942 0.370 2.703 - 6CAP H86 195 4.258 0.416 2.762 - 6CAP H87 196 4.158 0.379 2.905 - 6CAP H88 197 4.292 0.278 2.867 - 4.35990 4.35990 4.35990 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264000.0 - 197 - 1TET C1 1 4.099 1.386 2.324 - 1TET O1 2 4.042 1.384 2.217 - 1TET C2 3 4.035 1.310 2.440 - 1TET C3 4 3.928 1.226 2.413 - 1TET C4 5 3.874 1.152 2.516 - 1TET C5 6 3.908 1.168 2.652 - 1TET C6 7 3.835 1.096 2.760 - 1TET C7 8 3.807 0.960 2.748 - 1TET C8 9 3.721 0.900 2.846 - 1TET C9 10 3.672 0.969 2.953 - 1TET O2 11 3.592 0.903 3.045 - 1TET C10 12 3.504 0.979 3.135 - 1TET C11 13 3.719 1.098 2.973 - 1TET C12 14 3.794 1.166 2.871 - 1TET C13 15 3.852 0.871 2.642 - 1TET C14 16 3.986 0.874 2.612 - 1TET C15 17 4.044 0.787 2.520 - 1TET C16 18 3.964 0.687 2.456 - 1TET C17 19 3.830 0.684 2.491 - 1TET C18 20 3.776 0.771 2.586 - 1TET C19 21 3.740 0.585 2.414 - 1TET N1 22 3.633 0.649 2.337 - 1TET C20 23 3.674 0.483 2.507 - 1TET C21 24 4.005 1.263 2.679 - 1TET C22 25 4.076 1.329 2.572 - 1TET H1 26 3.903 1.197 2.311 - 1TET H2 27 3.787 1.090 2.502 - 1TET H3 28 3.693 0.795 2.837 - 1TET H4 29 3.544 1.001 3.234 - 1TET H5 30 3.413 0.921 3.152 - 1TET H6 31 3.459 1.069 3.091 - 1TET H7 32 3.692 1.151 3.063 - 1TET H8 33 3.823 1.269 2.885 - 1TET H9 34 4.045 0.950 2.662 - 1TET H10 35 4.151 0.802 2.506 - 1TET H11 36 4.011 0.620 2.385 - 1TET H12 37 3.675 0.754 2.621 - 1TET H13 38 3.805 0.524 2.349 - 1TET H14 39 3.539 0.656 2.374 - 1TET H15 40 3.635 0.404 2.442 - 1TET H16 41 3.592 0.538 2.554 - 1TET H17 42 3.742 0.437 2.580 - 1TET H18 43 4.030 1.300 2.778 - 1TET H19 44 4.157 1.398 2.592 - 2TET C23 45 3.646 0.670 2.201 - 2TET O3 46 3.750 0.638 2.141 - 2TET C24 47 3.530 0.719 2.119 - 2TET C25 48 3.548 0.737 1.982 - 2TET C26 49 3.435 0.783 1.912 - 2TET C27 50 3.312 0.813 1.967 - 2TET C28 51 3.198 0.868 1.888 - 2TET C29 52 3.065 0.819 1.904 - 2TET C30 53 2.964 0.890 1.834 - 2TET C31 54 2.990 0.993 1.744 - 2TET O4 55 2.879 1.054 1.693 - 2TET C32 56 2.882 1.156 1.590 - 2TET C33 57 3.122 1.027 1.723 - 2TET C34 58 3.223 0.975 1.801 - 2TET C35 59 3.034 0.704 1.988 - 2TET C36 60 2.937 0.721 2.088 - 2TET C37 61 2.883 0.609 2.156 - 2TET C38 62 2.929 0.480 2.129 - 2TET C39 63 3.033 0.463 2.033 - 2TET C40 64 3.085 0.574 1.964 - 2TET C41 65 3.095 0.327 2.036 - 2TET N2 66 3.231 0.337 2.077 - 2TET C42 67 3.078 0.272 1.894 - 2TET C43 68 3.297 0.805 2.107 - 2TET C44 69 3.405 0.751 2.181 - 2TET H20 70 3.639 0.708 1.930 - 2TET H21 71 3.451 0.799 1.805 - 2TET H22 72 2.860 0.860 1.846 - 2TET H23 73 2.790 1.215 1.574 - 2TET H24 74 2.907 1.111 1.494 - 2TET H25 75 2.961 1.231 1.610 - 2TET H26 76 3.147 1.115 1.664 - 2TET H27 77 3.321 1.019 1.805 - 2TET H28 78 2.892 0.820 2.101 - 2TET H29 79 2.799 0.620 2.223 - 2TET H30 80 2.884 0.397 2.181 - 2TET H31 81 3.168 0.570 1.894 - 2TET H32 82 3.039 0.258 2.100 - 2TET H33 83 3.292 0.404 2.030 - 2TET H34 84 3.105 0.166 1.898 - 2TET H35 85 3.140 0.323 1.820 - 2TET H36 86 2.978 0.289 1.856 - 2TET H37 87 3.209 0.841 2.159 - 2TET H38 88 3.404 0.735 2.288 - 3TET C45 89 3.308 0.258 2.157 - 3TET O5 90 3.255 0.179 2.233 - 3TET C46 91 3.455 0.260 2.149 - 3TET C47 92 3.537 0.212 2.262 - 3TET C48 93 3.673 0.198 2.251 - 3TET C49 94 3.737 0.235 2.132 - 3TET C50 95 3.886 0.248 2.125 - 3TET C51 96 3.969 0.143 2.170 - 3TET C52 97 4.106 0.163 2.155 - 3TET C53 98 4.161 0.283 2.107 - 3TET O6 99 4.299 0.291 2.110 - 3TET C54 100 4.370 0.338 1.993 - 3TET C55 101 4.079 0.387 2.068 - 3TET C56 102 3.943 0.369 2.074 - 3TET C57 103 3.918 0.006 2.207 - 3TET C58 104 3.845 -0.071 2.112 - 3TET C59 105 3.815 -0.205 2.137 - 3TET C60 106 3.844 -0.264 2.260 - 3TET C61 107 3.916 -0.188 2.358 - 3TET C62 108 3.952 -0.058 2.325 - 3TET C63 109 3.948 -0.249 2.495 - 3TET N3 110 3.901 -0.147 2.588 - 3TET C64 111 4.103 -0.262 2.520 - 3TET C65 112 3.661 0.288 2.025 - 3TET C66 113 3.523 0.303 2.036 - 3TET H39 114 3.494 0.164 2.349 - 3TET H40 115 3.730 0.155 2.332 - 3TET H41 116 4.173 0.082 2.184 - 3TET H42 117 4.380 0.447 1.989 - 3TET H43 118 4.321 0.310 1.899 - 3TET H44 119 4.474 0.308 1.986 - 3TET H45 120 4.115 0.485 2.036 - 3TET H46 121 3.885 0.455 2.042 - 3TET H47 122 3.823 -0.024 2.016 - 3TET H48 123 3.771 -0.268 2.061 - 3TET H49 124 3.821 -0.369 2.279 - 3TET H50 125 4.003 0.006 2.397 - 3TET H51 126 3.895 -0.343 2.510 - 3TET H52 127 3.946 -0.056 2.594 - 3TET H53 128 4.156 -0.321 2.445 - 3TET H54 129 4.125 -0.301 2.619 - 3TET H55 130 4.135 -0.157 2.510 - 3TET H56 131 3.717 0.304 1.933 - 3TET H57 132 3.461 0.339 1.955 - 4TET C67 133 3.821 -0.176 2.698 - 4TET O7 134 3.783 -0.290 2.723 - 4TET C68 135 3.781 -0.066 2.785 - 4TET C69 136 3.734 -0.096 2.914 - 4TET C70 137 3.677 0.000 2.997 - 4TET C71 138 3.665 0.131 2.951 - 4TET C72 139 3.607 0.235 3.039 - 4TET C73 140 3.652 0.372 3.058 - 4TET C74 141 3.579 0.459 3.141 - 4TET C75 142 3.460 0.416 3.201 - 4TET O8 143 3.400 0.512 3.284 - 4TET C76 144 3.281 0.479 3.354 - 4TET C77 145 3.412 0.285 3.182 - 4TET C78 146 3.491 0.195 3.112 - 4TET C79 147 3.776 0.407 2.995 - 4TET C80 148 3.778 0.527 2.921 - 4TET C81 149 3.896 0.562 2.857 - 4TET C82 150 4.012 0.492 2.873 - 4TET C83 151 4.011 0.365 2.940 - 4TET C84 152 3.887 0.328 3.003 - 4TET C85 153 4.128 0.274 2.943 - 4TET N4 154 4.102 0.164 2.848 - 4TET C86 155 4.156 0.226 3.083 - 4TET C87 156 3.708 0.158 2.821 - 4TET C88 157 3.765 0.061 2.743 - 4TET H58 158 3.738 -0.201 2.941 - 4TET H59 159 3.649 -0.029 3.098 - 4TET H60 160 3.624 0.557 3.159 - 4TET H61 161 3.205 0.487 3.276 - 4TET H62 162 3.254 0.550 3.433 - 4TET H63 163 3.284 0.385 3.409 - 4TET H64 164 3.319 0.245 3.220 - 4TET H65 165 3.452 0.095 3.095 - 4TET H66 166 3.690 0.588 2.903 - 4TET H67 167 3.896 0.657 2.805 - 4TET H68 168 4.103 0.525 2.823 - 4TET H69 169 3.888 0.236 3.061 - 4TET H70 170 4.213 0.339 2.919 - 4TET H71 171 4.053 0.081 2.885 - 4TET H72 172 4.079 0.159 3.122 - 4TET H73 173 4.152 0.314 3.146 - 4TET H74 174 4.258 0.188 3.090 - 4TET H75 175 3.695 0.258 2.783 - 4TET H76 176 3.787 0.082 2.640 - 5CAP C89 177 4.259 1.537 2.245 - 5CAP O9 178 4.205 1.473 2.356 - 5CAP H77 179 4.267 1.479 2.153 - 5CAP H78 180 4.359 1.576 2.269 - 5CAP H79 181 4.194 1.621 2.221 - 6CAP C90 182 4.261 0.194 2.459 - 6CAP C91 183 4.179 0.314 2.527 - 6CAP C92 184 4.045 0.351 2.457 - 6CAP C93 185 4.258 0.448 2.515 - 6CAP O10 186 4.159 0.299 2.667 - 6CAP C94 187 4.100 0.184 2.716 - 6CAP O11 188 4.052 0.092 2.649 - 6CAP H80 189 4.208 0.099 2.464 - 6CAP H81 190 4.350 0.183 2.523 - 6CAP H82 191 4.297 0.217 2.359 - 6CAP H83 192 3.976 0.269 2.479 - 6CAP H84 193 4.058 0.366 2.349 - 6CAP H85 194 4.002 0.439 2.505 - 6CAP H86 195 4.360 0.434 2.553 - 6CAP H87 196 4.260 0.478 2.410 - 6CAP H88 197 4.210 0.533 2.566 - 4.34646 4.34646 4.34646 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268000.0 - 197 - 1TET C1 1 3.580 1.085 2.040 - 1TET O1 2 3.471 1.028 2.024 - 1TET C2 3 3.608 1.136 2.173 - 1TET C3 4 3.731 1.193 2.209 - 1TET C4 5 3.738 1.263 2.330 - 1TET C5 6 3.639 1.271 2.428 - 1TET C6 7 3.662 1.353 2.548 - 1TET C7 8 3.774 1.333 2.629 - 1TET C8 9 3.802 1.428 2.728 - 1TET C9 10 3.711 1.529 2.758 - 1TET O2 11 3.737 1.615 2.864 - 1TET C10 12 3.636 1.705 2.912 - 1TET C11 13 3.597 1.544 2.674 - 1TET C12 14 3.572 1.456 2.571 - 1TET C13 15 3.869 1.221 2.610 - 1TET C14 16 4.008 1.242 2.633 - 1TET C15 17 4.096 1.136 2.626 - 1TET C16 18 4.055 1.005 2.598 - 1TET C17 19 3.918 0.975 2.581 - 1TET C18 20 3.827 1.083 2.594 - 1TET C19 21 3.873 0.829 2.556 - 1TET N1 22 3.753 0.835 2.470 - 1TET C20 23 3.828 0.766 2.688 - 1TET C21 24 3.517 1.208 2.400 - 1TET C22 25 3.505 1.147 2.275 - 1TET H1 26 3.816 1.182 2.144 - 1TET H2 27 3.832 1.312 2.359 - 1TET H3 28 3.889 1.425 2.793 - 1TET H4 29 3.613 1.778 2.833 - 1TET H5 30 3.671 1.756 3.002 - 1TET H6 31 3.546 1.648 2.935 - 1TET H7 32 3.531 1.625 2.701 - 1TET H8 33 3.476 1.462 2.520 - 1TET H9 34 4.039 1.346 2.628 - 1TET H10 35 4.202 1.153 2.643 - 1TET H11 36 4.126 0.924 2.590 - 1TET H12 37 3.724 1.060 2.569 - 1TET H13 38 3.956 0.767 2.520 - 1TET H14 39 3.669 0.809 2.523 - 1TET H15 40 3.781 0.670 2.665 - 1TET H16 41 3.764 0.830 2.750 - 1TET H17 42 3.916 0.733 2.744 - 1TET H18 43 3.434 1.198 2.470 - 1TET H19 44 3.407 1.107 2.250 - 2TET C23 45 3.752 0.806 2.336 - 2TET O3 46 3.862 0.793 2.285 - 2TET C24 47 3.631 0.774 2.261 - 2TET C25 48 3.641 0.726 2.130 - 2TET C26 49 3.523 0.691 2.062 - 2TET C27 50 3.395 0.695 2.113 - 2TET C28 51 3.266 0.657 2.037 - 2TET C29 52 3.145 0.608 2.100 - 2TET C30 53 3.034 0.578 2.018 - 2TET C31 54 3.041 0.607 1.882 - 2TET O4 55 2.924 0.573 1.807 - 2TET C32 56 2.916 0.651 1.688 - 2TET C33 57 3.158 0.659 1.825 - 2TET C34 58 3.276 0.673 1.903 - 2TET C35 59 3.119 0.577 2.238 - 2TET C36 60 3.014 0.639 2.308 - 2TET C37 61 2.995 0.614 2.445 - 2TET C38 62 3.085 0.531 2.514 - 2TET C39 63 3.191 0.471 2.442 - 2TET C40 64 3.209 0.499 2.308 - 2TET C41 65 3.282 0.379 2.518 - 2TET N2 66 3.410 0.369 2.448 - 2TET C42 67 3.216 0.246 2.528 - 2TET C43 68 3.388 0.744 2.245 - 2TET C44 69 3.510 0.783 2.316 - 2TET H20 70 3.740 0.721 2.085 - 2TET H21 71 3.523 0.653 1.959 - 2TET H22 72 2.943 0.541 2.064 - 2TET H23 73 3.000 0.617 1.626 - 2TET H24 74 2.934 0.757 1.707 - 2TET H25 75 2.822 0.640 1.632 - 2TET H26 76 3.175 0.683 1.721 - 2TET H27 77 3.363 0.706 1.849 - 2TET H28 78 2.950 0.709 2.256 - 2TET H29 79 2.925 0.676 2.500 - 2TET H30 80 3.073 0.518 2.622 - 2TET H31 81 3.295 0.453 2.260 - 2TET H32 82 3.304 0.408 2.622 - 2TET H33 83 3.431 0.275 2.414 - 2TET H34 84 3.278 0.186 2.595 - 2TET H35 85 3.219 0.194 2.430 - 2TET H36 86 3.114 0.248 2.564 - 2TET H37 87 3.295 0.751 2.301 - 2TET H38 88 3.497 0.815 2.419 - 3TET C45 89 3.516 0.446 2.462 - 3TET O5 90 3.523 0.544 2.531 - 3TET C46 91 3.636 0.423 2.384 - 3TET C47 92 3.625 0.364 2.255 - 3TET C48 93 3.733 0.364 2.170 - 3TET C49 94 3.861 0.412 2.209 - 3TET C50 95 3.981 0.396 2.121 - 3TET C51 96 4.013 0.283 2.045 - 3TET C52 97 4.137 0.277 1.979 - 3TET C53 98 4.223 0.391 1.986 - 3TET O6 99 4.336 0.388 1.907 - 3TET C54 100 4.411 0.507 1.880 - 3TET C55 101 4.193 0.497 2.073 - 3TET C56 102 4.075 0.498 2.139 - 3TET C57 103 3.931 0.162 2.030 - 3TET C58 104 3.883 0.129 1.902 - 3TET C59 105 3.796 0.021 1.887 - 3TET C60 106 3.754 -0.056 1.998 - 3TET C61 107 3.809 -0.030 2.124 - 3TET C62 108 3.892 0.084 2.140 - 3TET C63 109 3.774 -0.122 2.242 - 3TET N3 110 3.775 -0.044 2.357 - 3TET C64 111 3.884 -0.227 2.267 - 3TET C65 112 3.870 0.470 2.333 - 3TET C66 113 3.762 0.471 2.419 - 3TET H39 114 3.531 0.336 2.211 - 3TET H40 115 3.732 0.303 2.079 - 3TET H41 116 4.167 0.189 1.923 - 3TET H42 117 4.355 0.588 1.832 - 3TET H43 118 4.487 0.482 1.805 - 3TET H44 119 4.455 0.543 1.973 - 3TET H45 120 4.259 0.581 2.083 - 3TET H46 121 4.058 0.588 2.198 - 3TET H47 122 3.916 0.189 1.818 - 3TET H48 123 3.765 -0.006 1.786 - 3TET H49 124 3.686 -0.138 1.972 - 3TET H50 125 3.929 0.101 2.240 - 3TET H51 126 3.675 -0.170 2.233 - 3TET H52 127 3.861 -0.046 2.412 - 3TET H53 128 3.876 -0.308 2.194 - 3TET H54 129 3.877 -0.272 2.367 - 3TET H55 130 3.982 -0.181 2.252 - 3TET H56 131 3.966 0.505 2.371 - 3TET H57 132 3.773 0.524 2.513 - 4TET C67 133 3.662 0.010 2.422 - 4TET O7 134 3.547 -0.009 2.370 - 4TET C68 135 3.675 0.097 2.541 - 4TET C69 136 3.794 0.166 2.583 - 4TET C70 137 3.785 0.249 2.699 - 4TET C71 138 3.668 0.261 2.775 - 4TET C72 139 3.654 0.353 2.888 - 4TET C73 140 3.737 0.347 3.004 - 4TET C74 141 3.709 0.434 3.110 - 4TET C75 142 3.621 0.545 3.094 - 4TET O8 143 3.610 0.644 3.193 - 4TET C76 144 3.604 0.778 3.139 - 4TET C77 145 3.550 0.555 2.978 - 4TET C78 146 3.573 0.468 2.875 - 4TET C79 147 3.849 0.245 3.031 - 4TET C80 148 3.968 0.278 3.093 - 4TET C81 149 4.066 0.178 3.106 - 4TET C82 150 4.052 0.050 3.065 - 4TET C83 151 3.928 0.011 3.009 - 4TET C84 152 3.825 0.110 2.993 - 4TET C85 153 3.904 -0.133 2.968 - 4TET N4 154 3.884 -0.138 2.824 - 4TET C86 155 3.784 -0.195 3.036 - 4TET C87 156 3.556 0.199 2.728 - 4TET C88 157 3.562 0.114 2.619 - 4TET H58 158 3.885 0.161 2.524 - 4TET H59 159 3.879 0.293 2.731 - 4TET H60 160 3.777 0.441 3.194 - 4TET H61 161 3.675 0.804 3.059 - 4TET H62 162 3.623 0.850 3.219 - 4TET H63 163 3.505 0.803 3.099 - 4TET H64 164 3.472 0.628 2.965 - 4TET H65 165 3.526 0.482 2.778 - 4TET H66 166 3.976 0.380 3.129 - 4TET H67 167 4.161 0.196 3.156 - 4TET H68 168 4.132 -0.024 3.061 - 4TET H69 169 3.724 0.080 2.964 - 4TET H70 170 3.991 -0.194 2.997 - 4TET H71 171 3.815 -0.074 2.784 - 4TET H72 172 3.799 -0.208 3.143 - 4TET H73 173 3.772 -0.295 2.993 - 4TET H74 174 3.685 -0.152 3.017 - 4TET H75 175 3.458 0.207 2.774 - 4TET H76 176 3.472 0.060 2.590 - 5CAP C89 177 3.633 1.056 1.810 - 5CAP O9 178 3.674 1.093 1.944 - 5CAP H77 179 3.616 0.948 1.805 - 5CAP H78 180 3.709 1.078 1.734 - 5CAP H79 181 3.537 1.103 1.790 - 6CAP C90 182 4.184 -0.335 2.576 - 6CAP C91 183 4.209 -0.224 2.680 - 6CAP C92 184 4.242 -0.100 2.603 - 6CAP C93 185 4.330 -0.277 2.765 - 6CAP O10 186 4.108 -0.196 2.775 - 6CAP C94 187 3.988 -0.162 2.738 - 6CAP O11 188 3.948 -0.144 2.621 - 6CAP H80 189 4.110 -0.303 2.501 - 6CAP H81 190 4.132 -0.424 2.615 - 6CAP H82 191 4.277 -0.363 2.529 - 6CAP H83 192 4.268 -0.024 2.678 - 6CAP H84 193 4.159 -0.069 2.541 - 6CAP H85 194 4.330 -0.109 2.538 - 6CAP H86 195 4.313 -0.381 2.796 - 6CAP H87 196 4.422 -0.260 2.708 - 6CAP H88 197 4.341 -0.214 2.854 - 4.35517 4.35517 4.35517 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284000.0 - 197 - 1TET C1 1 3.763 1.015 1.988 - 1TET O1 2 3.664 1.010 1.917 - 1TET C2 3 3.740 1.069 2.124 - 1TET C3 4 3.848 1.101 2.207 - 1TET C4 5 3.834 1.167 2.331 - 1TET C5 6 3.710 1.216 2.371 - 1TET C6 7 3.701 1.304 2.490 - 1TET C7 8 3.756 1.272 2.620 - 1TET C8 9 3.724 1.366 2.726 - 1TET C9 10 3.653 1.487 2.705 - 1TET O2 11 3.625 1.576 2.804 - 1TET C10 12 3.721 1.606 2.903 - 1TET C11 13 3.596 1.496 2.581 - 1TET C12 14 3.619 1.410 2.480 - 1TET C13 15 3.823 1.149 2.652 - 1TET C14 16 3.945 1.151 2.720 - 1TET C15 17 4.008 1.029 2.753 - 1TET C16 18 3.946 0.902 2.730 - 1TET C17 19 3.823 0.900 2.669 - 1TET C18 20 3.758 1.023 2.634 - 1TET C19 21 3.766 0.760 2.641 - 1TET N1 22 3.655 0.763 2.540 - 1TET C20 23 3.717 0.689 2.770 - 1TET C21 24 3.597 1.190 2.287 - 1TET C22 25 3.612 1.114 2.169 - 1TET H1 26 3.953 1.081 2.187 - 1TET H2 27 3.921 1.182 2.396 - 1TET H3 28 3.758 1.344 2.826 - 1TET H4 29 3.719 1.536 2.987 - 1TET H5 30 3.716 1.711 2.936 - 1TET H6 31 3.824 1.592 2.866 - 1TET H7 32 3.535 1.585 2.559 - 1TET H8 33 3.577 1.436 2.384 - 1TET H9 34 3.995 1.244 2.744 - 1TET H10 35 4.098 1.025 2.815 - 1TET H11 36 4.000 0.812 2.756 - 1TET H12 37 3.657 1.014 2.592 - 1TET H13 38 3.844 0.695 2.603 - 1TET H14 39 3.565 0.722 2.566 - 1TET H15 40 3.804 0.655 2.829 - 1TET H16 41 3.662 0.598 2.743 - 1TET H17 42 3.651 0.752 2.830 - 1TET H18 43 3.497 1.224 2.312 - 1TET H19 44 3.529 1.089 2.104 - 2TET C23 45 3.679 0.785 2.406 - 2TET O3 46 3.796 0.783 2.362 - 2TET C24 47 3.566 0.782 2.312 - 2TET C25 48 3.584 0.744 2.183 - 2TET C26 49 3.473 0.729 2.095 - 2TET C27 50 3.341 0.757 2.140 - 2TET C28 51 3.226 0.737 2.040 - 2TET C29 52 3.107 0.672 2.077 - 2TET C30 53 3.000 0.668 1.986 - 2TET C31 54 3.014 0.733 1.857 - 2TET O4 55 2.906 0.721 1.771 - 2TET C32 56 2.881 0.848 1.699 - 2TET C33 57 3.142 0.782 1.820 - 2TET C34 58 3.242 0.795 1.916 - 2TET C35 59 3.089 0.605 2.210 - 2TET C36 60 2.972 0.632 2.282 - 2TET C37 61 2.947 0.574 2.401 - 2TET C38 62 3.040 0.481 2.453 - 2TET C39 63 3.158 0.453 2.383 - 2TET C40 64 3.186 0.524 2.264 - 2TET C41 65 3.251 0.346 2.440 - 2TET N2 66 3.387 0.340 2.378 - 2TET C42 67 3.190 0.215 2.416 - 2TET C43 68 3.327 0.805 2.272 - 2TET C44 69 3.438 0.822 2.351 - 2TET H20 70 3.684 0.729 2.142 - 2TET H21 71 3.497 0.678 2.003 - 2TET H22 72 2.902 0.631 2.007 - 2TET H23 73 2.776 0.856 1.670 - 2TET H24 74 2.952 0.854 1.617 - 2TET H25 75 2.903 0.931 1.767 - 2TET H26 76 3.160 0.822 1.720 - 2TET H27 77 3.335 0.843 1.889 - 2TET H28 78 2.898 0.695 2.236 - 2TET H29 79 2.854 0.589 2.457 - 2TET H30 80 3.030 0.434 2.550 - 2TET H31 81 3.277 0.501 2.209 - 2TET H32 82 3.255 0.365 2.548 - 2TET H33 83 3.406 0.270 2.307 - 2TET H34 84 3.168 0.188 2.312 - 2TET H35 85 3.094 0.221 2.467 - 2TET H36 86 3.255 0.143 2.467 - 2TET H37 87 3.225 0.824 2.304 - 2TET H38 88 3.435 0.845 2.457 - 3TET C45 89 3.491 0.427 2.421 - 3TET O5 90 3.473 0.494 2.523 - 3TET C46 91 3.624 0.406 2.360 - 3TET C47 92 3.633 0.348 2.229 - 3TET C48 93 3.753 0.345 2.160 - 3TET C49 94 3.873 0.388 2.224 - 3TET C50 95 4.003 0.391 2.153 - 3TET C51 96 4.056 0.289 2.063 - 3TET C52 97 4.179 0.312 2.002 - 3TET C53 98 4.250 0.432 2.014 - 3TET O6 99 4.370 0.459 1.951 - 3TET C54 100 4.404 0.388 1.828 - 3TET C55 101 4.192 0.532 2.092 - 3TET C56 102 4.075 0.513 2.166 - 3TET C57 103 3.993 0.152 2.048 - 3TET C58 104 3.982 0.095 1.920 - 3TET C59 105 3.930 -0.036 1.905 - 3TET C60 106 3.892 -0.109 2.016 - 3TET C61 107 3.898 -0.047 2.141 - 3TET C62 108 3.953 0.079 2.159 - 3TET C63 109 3.851 -0.120 2.261 - 3TET N3 110 3.831 -0.035 2.377 - 3TET C64 111 3.966 -0.218 2.292 - 3TET C65 112 3.863 0.440 2.359 - 3TET C66 113 3.738 0.451 2.420 - 3TET H39 114 3.538 0.312 2.190 - 3TET H40 115 3.755 0.298 2.062 - 3TET H41 116 4.236 0.233 1.954 - 3TET H42 117 4.488 0.437 1.778 - 3TET H43 118 4.323 0.386 1.754 - 3TET H44 119 4.418 0.281 1.846 - 3TET H45 120 4.255 0.619 2.084 - 3TET H46 121 4.042 0.593 2.232 - 3TET H47 122 4.019 0.141 1.829 - 3TET H48 123 3.925 -0.071 1.802 - 3TET H49 124 3.853 -0.210 2.013 - 3TET H50 125 3.969 0.121 2.258 - 3TET H51 126 3.763 -0.183 2.246 - 3TET H52 127 3.892 -0.048 2.457 - 3TET H53 128 3.980 -0.292 2.213 - 3TET H54 129 3.937 -0.271 2.384 - 3TET H55 130 4.057 -0.160 2.298 - 3TET H56 131 3.950 0.477 2.411 - 3TET H57 132 3.739 0.500 2.517 - 4TET C67 133 3.706 0.020 2.400 - 4TET O7 134 3.615 -0.009 2.325 - 4TET C68 135 3.678 0.104 2.515 - 4TET C69 136 3.780 0.176 2.589 - 4TET C70 137 3.754 0.252 2.701 - 4TET C71 138 3.622 0.258 2.748 - 4TET C72 139 3.593 0.344 2.872 - 4TET C73 140 3.673 0.352 2.990 - 4TET C74 141 3.633 0.436 3.093 - 4TET C75 142 3.524 0.526 3.080 - 4TET O8 143 3.493 0.610 3.188 - 4TET C76 144 3.374 0.688 3.167 - 4TET C77 145 3.456 0.524 2.960 - 4TET C78 146 3.488 0.430 2.859 - 4TET C79 147 3.800 0.279 3.014 - 4TET C80 148 3.917 0.352 3.054 - 4TET C81 149 4.038 0.285 3.063 - 4TET C82 150 4.046 0.151 3.049 - 4TET C83 151 3.931 0.073 3.012 - 4TET C84 152 3.809 0.141 2.994 - 4TET C85 153 3.950 -0.069 2.999 - 4TET N4 154 3.919 -0.093 2.858 - 4TET C86 155 3.865 -0.148 3.092 - 4TET C87 156 3.518 0.190 2.683 - 4TET C88 157 3.543 0.116 2.566 - 4TET H58 158 3.880 0.182 2.544 - 4TET H59 159 3.833 0.303 2.754 - 4TET H60 160 3.686 0.435 3.187 - 4TET H61 161 3.368 0.759 3.250 - 4TET H62 162 3.284 0.625 3.170 - 4TET H63 163 3.378 0.751 3.077 - 4TET H64 164 3.374 0.592 2.940 - 4TET H65 165 3.445 0.444 2.760 - 4TET H66 166 3.911 0.458 3.074 - 4TET H67 167 4.127 0.339 3.096 - 4TET H68 168 4.142 0.102 3.060 - 4TET H69 169 3.722 0.082 2.963 - 4TET H70 170 4.055 -0.095 3.013 - 4TET H71 171 3.839 -0.049 2.813 - 4TET H72 172 3.881 -0.122 3.198 - 4TET H73 173 3.886 -0.255 3.094 - 4TET H74 174 3.758 -0.130 3.070 - 4TET H75 175 3.414 0.194 2.719 - 4TET H76 176 3.463 0.056 2.523 - 5CAP C89 177 3.908 0.957 1.805 - 5CAP O9 178 3.890 0.997 1.942 - 5CAP H77 179 3.868 0.855 1.806 - 5CAP H78 180 4.013 0.947 1.777 - 5CAP H79 181 3.858 1.023 1.732 - 6CAP C90 182 4.250 -0.218 2.591 - 6CAP C91 183 4.241 -0.098 2.687 - 6CAP C92 184 4.240 0.036 2.625 - 6CAP C93 185 4.357 -0.110 2.789 - 6CAP O10 186 4.134 -0.122 2.781 - 6CAP C94 187 4.010 -0.086 2.753 - 6CAP O11 188 3.958 -0.067 2.642 - 6CAP H80 189 4.274 -0.309 2.647 - 6CAP H81 190 4.323 -0.195 2.513 - 6CAP H82 191 4.161 -0.223 2.527 - 6CAP H83 192 4.179 0.039 2.535 - 6CAP H84 193 4.344 0.055 2.597 - 6CAP H85 194 4.215 0.110 2.702 - 6CAP H86 195 4.454 -0.099 2.738 - 6CAP H87 196 4.355 -0.021 2.855 - 6CAP H88 197 4.361 -0.203 2.844 - 4.33652 4.33652 4.33652 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288000.0 - 197 - 1TET C1 1 3.557 1.079 2.029 - 1TET O1 2 3.440 1.056 2.030 - 1TET C2 3 3.620 1.126 2.155 - 1TET C3 4 3.546 1.164 2.265 - 1TET C4 5 3.605 1.220 2.372 - 1TET C5 6 3.744 1.233 2.388 - 1TET C6 7 3.798 1.308 2.502 - 1TET C7 8 3.918 1.267 2.573 - 1TET C8 9 3.975 1.356 2.663 - 1TET C9 10 3.917 1.477 2.691 - 1TET O2 11 3.975 1.557 2.786 - 1TET C10 12 3.976 1.696 2.764 - 1TET C11 13 3.796 1.510 2.638 - 1TET C12 14 3.736 1.430 2.537 - 1TET C13 15 3.977 1.136 2.564 - 1TET C14 16 4.119 1.119 2.585 - 1TET C15 17 4.185 1.003 2.576 - 1TET C16 18 4.112 0.887 2.548 - 1TET C17 19 3.974 0.893 2.542 - 1TET C18 20 3.904 1.016 2.548 - 1TET C19 21 3.901 0.756 2.533 - 1TET N1 22 3.774 0.772 2.474 - 1TET C20 23 3.893 0.714 2.682 - 1TET C21 24 3.818 1.172 2.284 - 1TET C22 25 3.760 1.129 2.166 - 1TET H1 26 3.438 1.173 2.268 - 1TET H2 27 3.537 1.258 2.447 - 1TET H3 28 4.058 1.325 2.727 - 1TET H4 29 4.008 1.713 2.662 - 1TET H5 30 4.048 1.745 2.831 - 1TET H6 31 3.879 1.745 2.783 - 1TET H7 32 3.748 1.603 2.665 - 1TET H8 33 3.650 1.472 2.488 - 1TET H9 34 4.178 1.210 2.580 - 1TET H10 35 4.293 0.998 2.592 - 1TET H11 36 4.164 0.792 2.548 - 1TET H12 37 3.797 1.009 2.532 - 1TET H13 38 3.964 0.688 2.476 - 1TET H14 39 3.694 0.748 2.532 - 1TET H15 40 3.853 0.613 2.681 - 1TET H16 41 3.825 0.770 2.747 - 1TET H17 42 3.990 0.717 2.731 - 1TET H18 43 3.927 1.181 2.290 - 1TET H19 44 3.833 1.106 2.089 - 2TET C23 45 3.750 0.780 2.336 - 2TET O3 46 3.843 0.793 2.261 - 2TET C24 47 3.614 0.771 2.283 - 2TET C25 48 3.597 0.714 2.156 - 2TET C26 49 3.473 0.697 2.106 - 2TET C27 50 3.358 0.726 2.181 - 2TET C28 51 3.220 0.734 2.120 - 2TET C29 52 3.105 0.685 2.185 - 2TET C30 53 2.981 0.696 2.129 - 2TET C31 54 2.966 0.763 1.999 - 2TET O4 55 2.841 0.778 1.946 - 2TET C32 56 2.829 0.743 1.809 - 2TET C33 57 3.081 0.811 1.941 - 2TET C34 58 3.211 0.797 1.999 - 2TET C35 59 3.108 0.628 2.325 - 2TET C36 60 3.037 0.684 2.428 - 2TET C37 61 3.048 0.633 2.560 - 2TET C38 62 3.132 0.523 2.583 - 2TET C39 63 3.193 0.454 2.477 - 2TET C40 64 3.182 0.506 2.346 - 2TET C41 65 3.289 0.336 2.504 - 2TET N2 66 3.399 0.325 2.410 - 2TET C42 67 3.222 0.202 2.492 - 2TET C43 68 3.378 0.786 2.307 - 2TET C44 69 3.504 0.805 2.363 - 2TET H20 70 3.683 0.677 2.100 - 2TET H21 71 3.466 0.640 2.014 - 2TET H22 72 2.887 0.660 2.171 - 2TET H23 73 2.725 0.754 1.780 - 2TET H24 74 2.858 0.640 1.786 - 2TET H25 75 2.889 0.811 1.750 - 2TET H26 76 3.096 0.859 1.845 - 2TET H27 77 3.302 0.830 1.951 - 2TET H28 78 2.974 0.768 2.402 - 2TET H29 79 2.987 0.677 2.638 - 2TET H30 80 3.139 0.475 2.680 - 2TET H31 81 3.228 0.452 2.263 - 2TET H32 82 3.329 0.350 2.605 - 2TET H33 83 3.401 0.249 2.341 - 2TET H34 84 3.285 0.111 2.495 - 2TET H35 85 3.167 0.195 2.398 - 2TET H36 86 3.153 0.184 2.574 - 2TET H37 87 3.288 0.818 2.359 - 2TET H38 88 3.526 0.848 2.460 - 3TET C45 89 3.511 0.406 2.417 - 3TET O5 90 3.521 0.481 2.520 - 3TET C46 91 3.624 0.395 2.323 - 3TET C47 92 3.747 0.443 2.359 - 3TET C48 93 3.854 0.447 2.265 - 3TET C49 94 3.840 0.412 2.133 - 3TET C50 95 3.949 0.412 2.035 - 3TET C51 96 3.986 0.296 1.964 - 3TET C52 97 4.092 0.305 1.873 - 3TET C53 98 4.159 0.424 1.846 - 3TET O6 99 4.273 0.421 1.778 - 3TET C54 100 4.378 0.519 1.809 - 3TET C55 101 4.113 0.538 1.912 - 3TET C56 102 4.014 0.537 2.010 - 3TET C57 103 3.932 0.161 1.984 - 3TET C58 104 3.898 0.073 1.877 - 3TET C59 105 3.842 -0.052 1.897 - 3TET C60 106 3.845 -0.104 2.024 - 3TET C61 107 3.882 -0.025 2.137 - 3TET C62 108 3.921 0.107 2.116 - 3TET C63 109 3.875 -0.095 2.279 - 3TET N3 110 3.815 -0.009 2.376 - 3TET C64 111 4.018 -0.115 2.334 - 3TET C65 112 3.713 0.355 2.100 - 3TET C66 113 3.610 0.344 2.191 - 3TET H39 114 3.773 0.478 2.459 - 3TET H40 115 3.949 0.494 2.290 - 3TET H41 116 4.132 0.217 1.826 - 3TET H42 117 4.470 0.486 1.761 - 3TET H43 118 4.400 0.529 1.916 - 3TET H44 119 4.360 0.616 1.763 - 3TET H45 120 4.157 0.636 1.891 - 3TET H46 121 3.982 0.630 2.055 - 3TET H47 122 3.918 0.107 1.775 - 3TET H48 123 3.811 -0.117 1.816 - 3TET H49 124 3.823 -0.209 2.039 - 3TET H50 125 3.939 0.171 2.203 - 3TET H51 126 3.827 -0.193 2.280 - 3TET H52 127 3.873 0.063 2.418 - 3TET H53 128 4.081 -0.027 2.348 - 3TET H54 129 4.064 -0.169 2.250 - 3TET H55 130 4.021 -0.167 2.430 - 3TET H56 131 3.699 0.313 2.001 - 3TET H57 132 3.513 0.305 2.161 - 4TET C67 133 3.713 -0.053 2.460 - 4TET O7 134 3.653 -0.153 2.421 - 4TET C68 135 3.658 0.024 2.575 - 4TET C69 136 3.558 -0.036 2.650 - 4TET C70 137 3.500 0.036 2.752 - 4TET C71 138 3.539 0.168 2.782 - 4TET C72 139 3.469 0.234 2.890 - 4TET C73 140 3.535 0.288 3.008 - 4TET C74 141 3.453 0.347 3.106 - 4TET C75 142 3.315 0.339 3.099 - 4TET O8 143 3.242 0.388 3.200 - 4TET C76 144 3.118 0.458 3.154 - 4TET C77 145 3.261 0.289 2.979 - 4TET C78 146 3.335 0.243 2.876 - 4TET C79 147 3.679 0.281 3.038 - 4TET C80 148 3.744 0.396 3.088 - 4TET C81 149 3.884 0.401 3.105 - 4TET C82 150 3.955 0.286 3.084 - 4TET C83 151 3.898 0.169 3.035 - 4TET C84 152 3.758 0.165 3.011 - 4TET C85 153 3.986 0.046 3.006 - 4TET N4 154 3.988 0.047 2.861 - 4TET C86 155 3.938 -0.081 3.064 - 4TET C87 156 3.640 0.224 2.705 - 4TET C88 157 3.697 0.153 2.600 - 4TET H58 158 3.531 -0.140 2.633 - 4TET H59 159 3.430 -0.018 2.813 - 4TET H60 160 3.503 0.399 3.188 - 4TET H61 161 3.031 0.392 3.140 - 4TET H62 162 3.117 0.510 3.059 - 4TET H63 163 3.091 0.525 3.236 - 4TET H64 164 3.153 0.293 2.969 - 4TET H65 165 3.277 0.205 2.793 - 4TET H66 166 3.696 0.491 3.114 - 4TET H67 167 3.930 0.497 3.126 - 4TET H68 168 4.063 0.287 3.101 - 4TET H69 169 3.710 0.077 2.969 - 4TET H70 170 4.086 0.065 3.043 - 4TET H71 171 3.902 0.060 2.807 - 4TET H72 172 3.830 -0.073 3.075 - 4TET H73 173 3.988 -0.097 3.160 - 4TET H74 174 3.961 -0.165 2.996 - 4TET H75 175 3.667 0.327 2.728 - 4TET H76 176 3.767 0.213 2.542 - 5CAP C89 177 3.577 1.014 1.796 - 5CAP O9 178 3.643 1.069 1.913 - 5CAP H77 179 3.483 1.067 1.777 - 5CAP H78 180 3.579 0.905 1.796 - 5CAP H79 181 3.642 1.040 1.712 - 6CAP C90 182 4.403 -0.176 2.809 - 6CAP C91 183 4.301 -0.098 2.724 - 6CAP C92 184 4.263 -0.187 2.603 - 6CAP C93 185 4.371 0.036 2.676 - 6CAP O10 186 4.195 -0.070 2.815 - 6CAP C94 187 4.086 0.001 2.777 - 6CAP O11 188 4.059 0.029 2.657 - 6CAP H80 189 4.500 -0.177 2.759 - 6CAP H81 190 4.363 -0.275 2.831 - 6CAP H82 191 4.422 -0.125 2.904 - 6CAP H83 192 4.276 -0.143 2.504 - 6CAP H84 193 4.161 -0.225 2.619 - 6CAP H85 194 4.331 -0.271 2.603 - 6CAP H86 195 4.456 0.010 2.611 - 6CAP H87 196 4.312 0.104 2.615 - 6CAP H88 197 4.411 0.089 2.764 - 4.36588 4.36588 4.36588 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290000.0 - 197 - 1TET C1 1 3.701 1.619 2.760 - 1TET O1 2 3.806 1.650 2.816 - 1TET C2 3 3.685 1.479 2.728 - 1TET C3 4 3.611 1.433 2.617 - 1TET C4 5 3.595 1.299 2.592 - 1TET C5 6 3.667 1.203 2.666 - 1TET C6 7 3.666 1.057 2.640 - 1TET C7 8 3.726 0.995 2.530 - 1TET C8 9 3.718 0.858 2.528 - 1TET C9 10 3.666 0.778 2.633 - 1TET O2 11 3.688 0.642 2.627 - 1TET C10 12 3.622 0.557 2.719 - 1TET C11 13 3.603 0.839 2.738 - 1TET C12 14 3.604 0.976 2.739 - 1TET C13 15 3.786 1.071 2.416 - 1TET C14 16 3.863 1.189 2.439 - 1TET C15 17 3.924 1.261 2.330 - 1TET C16 18 3.916 1.206 2.199 - 1TET C17 19 3.846 1.088 2.173 - 1TET C18 20 3.780 1.023 2.282 - 1TET C19 21 3.828 1.044 2.035 - 1TET N1 22 3.690 1.000 2.005 - 1TET C20 23 3.924 0.925 2.015 - 1TET C21 24 3.742 1.245 2.778 - 1TET C22 25 3.754 1.382 2.802 - 1TET H1 26 3.551 1.502 2.559 - 1TET H2 27 3.527 1.259 2.516 - 1TET H3 28 3.765 0.798 2.450 - 1TET H4 29 3.662 0.569 2.820 - 1TET H5 30 3.641 0.455 2.684 - 1TET H6 31 3.515 0.581 2.714 - 1TET H7 32 3.559 0.778 2.816 - 1TET H8 33 3.573 1.007 2.838 - 1TET H9 34 3.878 1.221 2.542 - 1TET H10 35 3.966 1.359 2.353 - 1TET H11 36 3.953 1.269 2.119 - 1TET H12 37 3.721 0.936 2.259 - 1TET H13 38 3.860 1.126 1.971 - 1TET H14 39 3.648 0.912 2.033 - 1TET H15 40 3.894 0.844 2.083 - 1TET H16 41 4.026 0.959 2.027 - 1TET H17 42 3.908 0.885 1.915 - 1TET H18 43 3.799 1.178 2.841 - 1TET H19 44 3.812 1.417 2.886 - 2TET C23 45 3.591 1.096 1.972 - 2TET O3 46 3.615 1.215 1.967 - 2TET C24 47 3.454 1.056 1.952 - 2TET C25 48 3.411 0.925 1.922 - 2TET C26 49 3.275 0.892 1.921 - 2TET C27 50 3.177 0.977 1.959 - 2TET C28 51 3.039 0.929 1.981 - 2TET C29 52 2.996 0.808 2.043 - 2TET C30 53 2.859 0.776 2.044 - 2TET C31 54 2.760 0.855 1.995 - 2TET O4 55 2.634 0.807 1.994 - 2TET C32 56 2.546 0.848 1.889 - 2TET C33 57 2.798 0.979 1.939 - 2TET C34 58 2.934 1.014 1.938 - 2TET C35 59 3.084 0.700 2.091 - 2TET C36 60 3.074 0.566 2.054 - 2TET C37 61 3.169 0.473 2.088 - 2TET C38 62 3.262 0.507 2.189 - 2TET C39 63 3.280 0.639 2.228 - 2TET C40 64 3.193 0.734 2.178 - 2TET C41 65 3.390 0.687 2.326 - 2TET N2 66 3.514 0.612 2.309 - 2TET C42 67 3.338 0.671 2.467 - 2TET C43 68 3.216 1.106 1.995 - 2TET C44 69 3.351 1.147 1.987 - 2TET H20 70 3.491 0.857 1.897 - 2TET H21 71 3.241 0.791 1.904 - 2TET H22 72 2.828 0.680 2.088 - 2TET H23 73 2.515 0.953 1.897 - 2TET H24 74 2.453 0.791 1.878 - 2TET H25 75 2.600 0.849 1.795 - 2TET H26 76 2.716 1.041 1.905 - 2TET H27 77 2.957 1.109 1.892 - 2TET H28 78 2.989 0.532 1.996 - 2TET H29 79 3.161 0.379 2.035 - 2TET H30 80 3.328 0.426 2.218 - 2TET H31 81 3.206 0.837 2.208 - 2TET H32 82 3.422 0.792 2.314 - 2TET H33 83 3.517 0.518 2.349 - 2TET H34 84 3.238 0.713 2.480 - 2TET H35 85 3.396 0.722 2.544 - 2TET H36 86 3.330 0.565 2.495 - 2TET H37 87 3.147 1.181 2.032 - 2TET H38 88 3.384 1.245 2.020 - 3TET C45 89 3.606 0.641 2.209 - 3TET O5 90 3.590 0.740 2.135 - 3TET C46 91 3.714 0.553 2.195 - 3TET C47 92 3.741 0.457 2.294 - 3TET C48 93 3.860 0.380 2.288 - 3TET C49 94 3.947 0.390 2.182 - 3TET C50 95 4.065 0.307 2.165 - 3TET C51 96 4.054 0.160 2.167 - 3TET C52 97 4.169 0.090 2.155 - 3TET C53 98 4.299 0.146 2.149 - 3TET O6 99 4.405 0.060 2.133 - 3TET C54 100 4.531 0.099 2.185 - 3TET C55 101 4.309 0.287 2.152 - 3TET C56 102 4.190 0.370 2.153 - 3TET C57 103 3.923 0.081 2.162 - 3TET C58 104 3.816 0.119 2.079 - 3TET C59 105 3.692 0.051 2.083 - 3TET C60 106 3.677 -0.053 2.175 - 3TET C61 107 3.785 -0.103 2.249 - 3TET C62 108 3.908 -0.031 2.250 - 3TET C63 109 3.760 -0.224 2.328 - 3TET N3 110 3.764 -0.190 2.465 - 3TET C64 111 3.877 -0.323 2.307 - 3TET C65 112 3.920 0.487 2.079 - 3TET C66 113 3.807 0.570 2.088 - 3TET H39 114 3.682 0.446 2.384 - 3TET H40 115 3.875 0.306 2.366 - 3TET H41 116 4.158 -0.019 2.157 - 3TET H42 117 4.577 0.174 2.121 - 3TET H43 118 4.601 0.015 2.195 - 3TET H44 119 4.519 0.147 2.284 - 3TET H45 120 4.397 0.350 2.145 - 3TET H46 121 4.204 0.477 2.149 - 3TET H47 122 3.824 0.206 2.014 - 3TET H48 123 3.610 0.086 2.021 - 3TET H49 124 3.582 -0.106 2.177 - 3TET H50 125 3.983 -0.062 2.321 - 3TET H51 126 3.672 -0.279 2.292 - 3TET H52 127 3.851 -0.164 2.510 - 3TET H53 128 3.845 -0.424 2.340 - 3TET H54 129 3.967 -0.299 2.364 - 3TET H55 130 3.900 -0.328 2.200 - 3TET H56 131 3.991 0.484 1.997 - 3TET H57 132 3.798 0.649 2.016 - 4TET C67 133 3.655 -0.135 2.523 - 4TET O7 134 3.552 -0.178 2.481 - 4TET C68 135 3.663 -0.040 2.633 - 4TET C69 136 3.575 -0.052 2.740 - 4TET C70 137 3.568 0.041 2.841 - 4TET C71 138 3.662 0.149 2.843 - 4TET C72 139 3.657 0.243 2.966 - 4TET C73 140 3.770 0.286 3.044 - 4TET C74 141 3.753 0.377 3.152 - 4TET C75 142 3.626 0.417 3.186 - 4TET O8 143 3.621 0.502 3.291 - 4TET C76 144 3.489 0.529 3.347 - 4TET C77 145 3.521 0.368 3.117 - 4TET C78 146 3.528 0.285 3.005 - 4TET C79 147 3.903 0.231 3.019 - 4TET C80 148 4.018 0.319 3.017 - 4TET C81 149 4.143 0.272 2.992 - 4TET C82 150 4.160 0.138 2.955 - 4TET C83 151 4.053 0.049 2.966 - 4TET C84 152 3.928 0.095 2.996 - 4TET C85 153 4.077 -0.100 2.941 - 4TET N4 154 4.037 -0.126 2.798 - 4TET C86 155 4.007 -0.196 3.034 - 4TET C87 156 3.754 0.164 2.742 - 4TET C88 157 3.755 0.067 2.640 - 4TET H58 158 3.491 -0.122 2.737 - 4TET H59 159 3.480 0.028 2.905 - 4TET H60 160 3.837 0.406 3.214 - 4TET H61 161 3.506 0.565 3.450 - 4TET H62 162 3.420 0.446 3.362 - 4TET H63 163 3.436 0.610 3.295 - 4TET H64 164 3.421 0.402 3.144 - 4TET H65 165 3.441 0.259 2.947 - 4TET H66 166 4.001 0.422 3.046 - 4TET H67 167 4.228 0.340 2.992 - 4TET H68 168 4.257 0.101 2.923 - 4TET H69 169 3.848 0.023 3.008 - 4TET H70 170 4.185 -0.111 2.955 - 4TET H71 171 3.973 -0.061 2.753 - 4TET H72 172 4.054 -0.294 3.027 - 4TET H73 173 3.900 -0.201 3.010 - 4TET H74 174 4.025 -0.155 3.134 - 4TET H75 175 3.833 0.238 2.751 - 4TET H76 176 3.830 0.077 2.561 - 5CAP C89 177 3.635 1.847 2.745 - 5CAP O9 178 3.604 1.709 2.714 - 5CAP H77 179 3.670 1.857 2.848 - 5CAP H78 180 3.545 1.907 2.731 - 5CAP H79 181 3.710 1.887 2.675 - 6CAP C90 182 4.348 -0.143 2.491 - 6CAP C91 183 4.326 -0.261 2.601 - 6CAP C92 184 4.465 -0.302 2.668 - 6CAP C93 185 4.270 -0.387 2.530 - 6CAP O10 186 4.234 -0.220 2.709 - 6CAP C94 187 4.113 -0.170 2.693 - 6CAP O11 188 4.048 -0.169 2.585 - 6CAP H80 189 4.331 -0.051 2.546 - 6CAP H81 190 4.276 -0.154 2.409 - 6CAP H82 191 4.449 -0.156 2.447 - 6CAP H83 192 4.511 -0.217 2.721 - 6CAP H84 193 4.541 -0.349 2.605 - 6CAP H85 194 4.446 -0.379 2.745 - 6CAP H86 195 4.246 -0.467 2.600 - 6CAP H87 196 4.181 -0.370 2.468 - 6CAP H88 197 4.346 -0.415 2.458 - 4.35797 4.35797 4.35797 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 20000.0 - 197 - 1TET C1 1 3.581 1.433 2.999 - 1TET O1 2 3.567 1.556 3.023 - 1TET C2 3 3.692 1.389 2.914 - 1TET C3 4 3.714 1.257 2.887 - 1TET C4 5 3.821 1.214 2.812 - 1TET C5 6 3.911 1.301 2.759 - 1TET C6 7 4.030 1.261 2.681 - 1TET C7 8 4.020 1.190 2.563 - 1TET C8 9 4.136 1.156 2.489 - 1TET C9 10 4.264 1.202 2.530 - 1TET O2 11 4.380 1.202 2.451 - 1TET C10 12 4.381 1.142 2.323 - 1TET C11 13 4.276 1.265 2.652 - 1TET C12 14 4.158 1.299 2.727 - 1TET C13 15 3.898 1.138 2.514 - 1TET C14 16 3.789 1.220 2.477 - 1TET C15 17 3.667 1.166 2.432 - 1TET C16 18 3.644 1.032 2.448 - 1TET C17 19 3.750 0.946 2.485 - 1TET C18 20 3.879 0.999 2.514 - 1TET C19 21 3.725 0.798 2.496 - 1TET N1 22 3.610 0.760 2.413 - 1TET C20 23 3.689 0.755 2.639 - 1TET C21 24 3.893 1.435 2.783 - 1TET C22 25 3.786 1.480 2.856 - 1TET H1 26 3.656 1.174 2.926 - 1TET H2 27 3.838 1.107 2.794 - 1TET H3 28 4.121 1.090 2.404 - 1TET H4 29 4.356 1.036 2.336 - 1TET H5 30 4.483 1.154 2.282 - 1TET H6 31 4.308 1.183 2.253 - 1TET H7 32 4.373 1.294 2.693 - 1TET H8 33 4.163 1.349 2.823 - 1TET H9 34 3.801 1.328 2.472 - 1TET H10 35 3.582 1.224 2.398 - 1TET H11 36 3.546 0.995 2.419 - 1TET H12 37 3.958 0.926 2.528 - 1TET H13 38 3.815 0.748 2.456 - 1TET H14 39 3.540 0.707 2.465 - 1TET H15 40 3.780 0.771 2.696 - 1TET H16 41 3.669 0.647 2.637 - 1TET H17 42 3.604 0.816 2.671 - 1TET H18 43 3.964 1.505 2.740 - 1TET H19 44 3.776 1.586 2.880 - 2TET C23 45 3.607 0.752 2.274 - 2TET O3 46 3.712 0.797 2.226 - 2TET C24 47 3.488 0.720 2.200 - 2TET C25 48 3.491 0.648 2.083 - 2TET C26 49 3.376 0.607 2.018 - 2TET C27 50 3.246 0.641 2.063 - 2TET C28 51 3.132 0.599 1.989 - 2TET C29 52 3.020 0.532 2.043 - 2TET C30 53 2.918 0.486 1.956 - 2TET C31 54 2.930 0.504 1.823 - 2TET O4 55 2.838 0.474 1.730 - 2TET C32 56 2.741 0.373 1.759 - 2TET C33 57 3.037 0.572 1.772 - 2TET C34 58 3.140 0.618 1.847 - 2TET C35 59 3.006 0.498 2.186 - 2TET C36 60 2.889 0.544 2.255 - 2TET C37 61 2.881 0.515 2.391 - 2TET C38 62 2.988 0.450 2.461 - 2TET C39 63 3.098 0.405 2.390 - 2TET C40 64 3.106 0.431 2.252 - 2TET C41 65 3.208 0.333 2.470 - 2TET N2 66 3.329 0.322 2.397 - 2TET C42 67 3.174 0.187 2.503 - 2TET C43 68 3.249 0.721 2.183 - 2TET C44 69 3.367 0.758 2.250 - 2TET H20 70 3.589 0.621 2.046 - 2TET H21 71 3.377 0.531 1.939 - 2TET H22 72 2.826 0.450 2.000 - 2TET H23 73 2.673 0.358 1.675 - 2TET H24 74 2.681 0.409 1.843 - 2TET H25 75 2.789 0.278 1.781 - 2TET H26 76 3.042 0.585 1.663 - 2TET H27 77 3.226 0.671 1.804 - 2TET H28 78 2.808 0.597 2.204 - 2TET H29 79 2.792 0.554 2.440 - 2TET H30 80 2.973 0.436 2.568 - 2TET H31 81 3.200 0.405 2.203 - 2TET H32 82 3.229 0.386 2.563 - 2TET H33 83 3.342 0.238 2.342 - 2TET H34 84 3.080 0.175 2.558 - 2TET H35 85 3.250 0.145 2.570 - 2TET H36 86 3.160 0.133 2.410 - 2TET H37 87 3.155 0.742 2.236 - 2TET H38 88 3.357 0.806 2.346 - 3TET C45 89 3.440 0.405 2.402 - 3TET O5 90 3.442 0.502 2.485 - 3TET C46 91 3.557 0.384 2.313 - 3TET C47 92 3.683 0.448 2.330 - 3TET C48 93 3.781 0.440 2.232 - 3TET C49 94 3.763 0.374 2.116 - 3TET C50 95 3.865 0.371 2.006 - 3TET C51 96 3.905 0.256 1.928 - 3TET C52 97 3.991 0.278 1.819 - 3TET C53 98 4.038 0.408 1.786 - 3TET O6 99 4.129 0.436 1.683 - 3TET C54 100 4.151 0.345 1.576 - 3TET C55 101 3.995 0.516 1.861 - 3TET C56 102 3.917 0.499 1.974 - 3TET C57 103 3.860 0.122 1.954 - 3TET C58 104 3.831 0.036 1.849 - 3TET C59 105 3.801 -0.102 1.882 - 3TET C60 106 3.804 -0.151 2.012 - 3TET C61 107 3.843 -0.062 2.116 - 3TET C62 108 3.863 0.075 2.088 - 3TET C63 109 3.845 -0.106 2.259 - 3TET N3 110 3.824 -0.004 2.360 - 3TET C64 111 3.981 -0.165 2.292 - 3TET C65 112 3.644 0.309 2.096 - 3TET C66 113 3.541 0.315 2.193 - 3TET H39 114 3.699 0.513 2.415 - 3TET H40 115 3.877 0.488 2.240 - 3TET H41 116 4.016 0.194 1.754 - 3TET H42 117 4.209 0.391 1.496 - 3TET H43 118 4.059 0.306 1.531 - 3TET H44 119 4.203 0.253 1.606 - 3TET H45 120 4.021 0.619 1.845 - 3TET H46 121 3.866 0.587 2.013 - 3TET H47 122 3.817 0.061 1.744 - 3TET H48 123 3.779 -0.173 1.804 - 3TET H49 124 3.778 -0.255 2.024 - 3TET H50 125 3.893 0.143 2.167 - 3TET H51 126 3.775 -0.189 2.275 - 3TET H52 127 3.906 0.039 2.404 - 3TET H53 128 3.990 -0.257 2.234 - 3TET H54 129 3.979 -0.185 2.399 - 3TET H55 130 4.066 -0.098 2.280 - 3TET H56 131 3.619 0.253 2.006 - 3TET H57 132 3.447 0.266 2.173 - 4TET C67 133 3.703 0.033 2.417 - 4TET O7 134 3.602 -0.022 2.378 - 4TET C68 135 3.694 0.127 2.525 - 4TET C69 136 3.577 0.133 2.601 - 4TET C70 137 3.563 0.229 2.704 - 4TET C71 138 3.670 0.320 2.723 - 4TET C72 139 3.654 0.426 2.830 - 4TET C73 140 3.758 0.462 2.919 - 4TET C74 141 3.738 0.578 3.001 - 4TET C75 142 3.614 0.652 2.997 - 4TET O8 143 3.572 0.751 3.083 - 4TET C76 144 3.623 0.735 3.215 - 4TET C77 145 3.518 0.613 2.903 - 4TET C78 146 3.534 0.500 2.826 - 4TET C79 147 3.890 0.397 2.933 - 4TET C80 148 4.013 0.458 2.948 - 4TET C81 149 4.128 0.379 2.966 - 4TET C82 150 4.123 0.243 2.962 - 4TET C83 151 4.006 0.176 2.930 - 4TET C84 152 3.895 0.259 2.932 - 4TET C85 153 4.002 0.025 2.909 - 4TET N4 154 3.969 0.008 2.767 - 4TET C86 155 3.896 -0.047 2.990 - 4TET C87 156 3.786 0.318 2.646 - 4TET C88 157 3.799 0.221 2.549 - 4TET H58 158 3.492 0.068 2.584 - 4TET H59 159 3.471 0.227 2.761 - 4TET H60 160 3.811 0.605 3.078 - 4TET H61 161 3.579 0.813 3.279 - 4TET H62 162 3.732 0.739 3.221 - 4TET H63 163 3.587 0.640 3.258 - 4TET H64 164 3.426 0.672 2.901 - 4TET H65 165 3.456 0.481 2.752 - 4TET H66 166 4.027 0.565 2.949 - 4TET H67 167 4.223 0.431 2.979 - 4TET H68 168 4.216 0.189 2.980 - 4TET H69 169 3.802 0.204 2.918 - 4TET H70 170 4.098 -0.018 2.942 - 4TET H71 171 3.897 0.072 2.732 - 4TET H72 172 3.919 -0.154 2.991 - 4TET H73 173 3.798 -0.031 2.946 - 4TET H74 174 3.897 -0.010 3.092 - 4TET H75 175 3.869 0.388 2.660 - 4TET H76 176 3.893 0.210 2.494 - 5CAP C89 177 3.382 1.397 3.113 - 5CAP O9 178 3.503 1.339 3.053 - 5CAP H77 179 3.406 1.462 3.197 - 5CAP H78 180 3.331 1.309 3.156 - 5CAP H79 181 3.317 1.445 3.040 - 6CAP C90 182 4.328 0.073 2.566 - 6CAP C91 183 4.302 -0.062 2.635 - 6CAP C92 184 4.420 -0.099 2.724 - 6CAP C93 185 4.291 -0.168 2.522 - 6CAP O10 186 4.191 -0.057 2.719 - 6CAP C94 187 4.071 -0.008 2.675 - 6CAP O11 188 4.046 0.030 2.566 - 6CAP H80 189 4.278 0.063 2.469 - 6CAP H81 190 4.433 0.097 2.548 - 6CAP H82 191 4.292 0.161 2.620 - 6CAP H83 192 4.505 -0.077 2.661 - 6CAP H84 193 4.429 -0.204 2.756 - 6CAP H85 194 4.424 -0.036 2.814 - 6CAP H86 195 4.281 -0.267 2.568 - 6CAP H87 196 4.205 -0.150 2.456 - 6CAP H88 197 4.382 -0.167 2.462 - 4.34295 4.34295 4.34295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80000.0 - 197 - 1TET C1 1 3.451 1.222 2.174 - 1TET O1 2 3.500 1.322 2.136 - 1TET C2 3 3.460 1.190 2.318 - 1TET C3 4 3.374 1.094 2.378 - 1TET C4 5 3.386 1.072 2.511 - 1TET C5 6 3.479 1.141 2.591 - 1TET C6 7 3.484 1.097 2.732 - 1TET C7 8 3.597 1.052 2.801 - 1TET C8 9 3.581 1.023 2.933 - 1TET C9 10 3.458 1.020 2.998 - 1TET O2 11 3.438 0.976 3.125 - 1TET C10 12 3.548 0.967 3.218 - 1TET C11 13 3.343 1.053 2.928 - 1TET C12 14 3.357 1.093 2.798 - 1TET C13 15 3.729 1.046 2.739 - 1TET C14 16 3.823 1.147 2.764 - 1TET C15 17 3.942 1.148 2.701 - 1TET C16 18 3.975 1.045 2.607 - 1TET C17 19 3.886 0.935 2.594 - 1TET C18 20 3.758 0.941 2.654 - 1TET C19 21 3.926 0.823 2.501 - 1TET N1 22 3.817 0.788 2.411 - 1TET C20 23 3.974 0.700 2.583 - 1TET C21 24 3.561 1.241 2.530 - 1TET C22 25 3.557 1.266 2.394 - 1TET H1 26 3.298 1.038 2.322 - 1TET H2 27 3.321 0.996 2.555 - 1TET H3 28 3.674 1.001 2.984 - 1TET H4 29 3.595 0.870 3.198 - 1TET H5 30 3.514 0.949 3.321 - 1TET H6 31 3.620 1.049 3.211 - 1TET H7 32 3.244 1.050 2.973 - 1TET H8 33 3.270 1.129 2.744 - 1TET H9 34 3.797 1.222 2.839 - 1TET H10 35 4.010 1.231 2.718 - 1TET H11 36 4.066 1.051 2.550 - 1TET H12 37 3.681 0.863 2.655 - 1TET H13 38 4.015 0.855 2.445 - 1TET H14 39 3.724 0.801 2.452 - 1TET H15 40 4.047 0.732 2.657 - 1TET H16 41 4.018 0.628 2.514 - 1TET H17 42 3.888 0.651 2.631 - 1TET H18 43 3.646 1.280 2.584 - 1TET H19 44 3.624 1.336 2.346 - 2TET C23 45 3.831 0.766 2.277 - 2TET O3 46 3.943 0.734 2.231 - 2TET C24 47 3.710 0.766 2.192 - 2TET C25 48 3.599 0.843 2.224 - 2TET C26 49 3.485 0.845 2.137 - 2TET C27 50 3.485 0.761 2.021 - 2TET C28 51 3.362 0.744 1.942 - 2TET C29 52 3.227 0.737 1.990 - 2TET C30 53 3.124 0.728 1.897 - 2TET C31 54 3.149 0.718 1.765 - 2TET O4 55 3.036 0.695 1.687 - 2TET C32 56 3.058 0.680 1.550 - 2TET C33 57 3.278 0.723 1.716 - 2TET C34 58 3.383 0.739 1.807 - 2TET C35 59 3.186 0.740 2.133 - 2TET C36 60 3.075 0.818 2.167 - 2TET C37 61 3.036 0.828 2.302 - 2TET C38 62 3.099 0.751 2.403 - 2TET C39 63 3.204 0.663 2.367 - 2TET C40 64 3.250 0.658 2.231 - 2TET C41 65 3.285 0.590 2.475 - 2TET N2 66 3.395 0.503 2.414 - 2TET C42 67 3.204 0.492 2.559 - 2TET C43 68 3.596 0.679 1.991 - 2TET C44 69 3.707 0.684 2.082 - 2TET H20 70 3.590 0.908 2.309 - 2TET H21 71 3.393 0.893 2.171 - 2TET H22 72 3.022 0.718 1.933 - 2TET H23 73 3.080 0.768 1.489 - 2TET H24 74 2.969 0.646 1.498 - 2TET H25 75 3.131 0.601 1.531 - 2TET H26 76 3.307 0.717 1.612 - 2TET H27 77 3.485 0.752 1.772 - 2TET H28 78 3.020 0.870 2.089 - 2TET H29 79 2.949 0.883 2.336 - 2TET H30 80 3.060 0.764 2.503 - 2TET H31 81 3.343 0.611 2.202 - 2TET H32 82 3.323 0.663 2.546 - 2TET H33 83 3.360 0.424 2.360 - 2TET H34 84 3.269 0.458 2.639 - 2TET H35 85 3.175 0.403 2.501 - 2TET H36 86 3.116 0.541 2.603 - 2TET H37 87 3.589 0.614 1.904 - 2TET H38 88 3.792 0.618 2.066 - 3TET C45 89 3.526 0.532 2.420 - 3TET O5 90 3.561 0.621 2.498 - 3TET C46 91 3.627 0.463 2.339 - 3TET C47 92 3.762 0.463 2.377 - 3TET C48 93 3.855 0.408 2.300 - 3TET C49 94 3.829 0.356 2.170 - 3TET C50 95 3.939 0.316 2.083 - 3TET C51 96 3.949 0.187 2.011 - 3TET C52 97 4.050 0.173 1.915 - 3TET C53 98 4.144 0.283 1.883 - 3TET O6 99 4.240 0.284 1.787 - 3TET C54 100 4.204 0.210 1.676 - 3TET C55 101 4.136 0.398 1.960 - 3TET C56 102 4.039 0.419 2.058 - 3TET C57 103 3.854 0.081 2.030 - 3TET C58 104 3.803 0.009 1.918 - 3TET C59 105 3.707 -0.100 1.940 - 3TET C60 106 3.677 -0.132 2.072 - 3TET C61 107 3.735 -0.071 2.186 - 3TET C62 108 3.821 0.039 2.159 - 3TET C63 109 3.689 -0.111 2.324 - 3TET N3 110 3.722 -0.014 2.428 - 3TET C64 111 3.754 -0.246 2.365 - 3TET C65 112 3.693 0.350 2.135 - 3TET C66 113 3.598 0.403 2.219 - 3TET H39 114 3.778 0.504 2.476 - 3TET H40 115 3.957 0.413 2.336 - 3TET H41 116 4.056 0.077 1.867 - 3TET H42 117 4.281 0.247 1.609 - 3TET H43 118 4.108 0.242 1.636 - 3TET H44 119 4.208 0.102 1.690 - 3TET H45 120 4.209 0.476 1.939 - 3TET H46 121 4.020 0.515 2.102 - 3TET H47 122 3.818 0.039 1.814 - 3TET H48 123 3.652 -0.141 1.856 - 3TET H49 124 3.600 -0.207 2.079 - 3TET H50 125 3.864 0.090 2.246 - 3TET H51 126 3.582 -0.130 2.316 - 3TET H52 127 3.805 -0.031 2.483 - 3TET H53 128 3.734 -0.334 2.303 - 3TET H54 129 3.728 -0.271 2.468 - 3TET H55 130 3.863 -0.235 2.364 - 3TET H56 131 3.680 0.312 2.034 - 3TET H57 132 3.496 0.396 2.182 - 4TET C67 133 3.643 0.094 2.456 - 4TET O7 134 3.523 0.092 2.413 - 4TET C68 135 3.692 0.188 2.557 - 4TET C69 136 3.595 0.259 2.638 - 4TET C70 137 3.643 0.346 2.733 - 4TET C71 138 3.783 0.368 2.759 - 4TET C72 139 3.818 0.477 2.861 - 4TET C73 140 3.928 0.475 2.953 - 4TET C74 141 3.950 0.592 3.027 - 4TET C75 142 3.867 0.704 3.019 - 4TET O8 143 3.892 0.822 3.075 - 4TET C76 144 4.031 0.856 3.066 - 4TET C77 145 3.753 0.702 2.939 - 4TET C78 146 3.731 0.586 2.866 - 4TET C79 147 4.015 0.353 2.970 - 4TET C80 148 4.145 0.365 3.005 - 4TET C81 149 4.221 0.246 3.026 - 4TET C82 150 4.167 0.117 3.009 - 4TET C83 151 4.026 0.106 2.983 - 4TET C84 152 3.950 0.227 2.974 - 4TET C85 153 3.968 -0.036 2.968 - 4TET N4 154 3.913 -0.055 2.837 - 4TET C86 155 3.848 -0.052 3.073 - 4TET C87 156 3.873 0.291 2.680 - 4TET C88 157 3.830 0.208 2.576 - 4TET H58 158 3.490 0.233 2.624 - 4TET H59 159 3.574 0.398 2.797 - 4TET H60 160 4.031 0.590 3.100 - 4TET H61 161 4.087 0.822 3.153 - 4TET H62 162 4.036 0.964 3.050 - 4TET H63 163 4.079 0.816 2.976 - 4TET H64 164 3.678 0.780 2.937 - 4TET H65 165 3.649 0.588 2.795 - 4TET H66 166 4.197 0.460 3.011 - 4TET H67 167 4.327 0.263 3.044 - 4TET H68 168 4.225 0.026 3.025 - 4TET H69 169 3.844 0.213 2.956 - 4TET H70 170 4.039 -0.116 2.991 - 4TET H71 171 3.859 0.021 2.796 - 4TET H72 172 3.789 0.039 3.091 - 4TET H73 173 3.887 -0.082 3.172 - 4TET H74 174 3.778 -0.132 3.049 - 4TET H75 175 3.979 0.299 2.706 - 4TET H76 176 3.897 0.151 2.512 - 5CAP C89 177 3.372 1.150 1.970 - 5CAP O9 178 3.369 1.139 2.108 - 5CAP H77 179 3.341 1.250 1.940 - 5CAP H78 180 3.301 1.079 1.927 - 5CAP H79 181 3.465 1.129 1.916 - 6CAP C90 182 4.333 -0.179 2.747 - 6CAP C91 183 4.206 -0.163 2.663 - 6CAP C92 184 4.210 -0.263 2.548 - 6CAP C93 185 4.219 -0.024 2.614 - 6CAP O10 186 4.090 -0.185 2.753 - 6CAP C94 187 3.976 -0.116 2.735 - 6CAP O11 188 3.931 -0.092 2.624 - 6CAP H80 189 4.341 -0.101 2.823 - 6CAP H81 190 4.426 -0.167 2.690 - 6CAP H82 191 4.335 -0.271 2.806 - 6CAP H83 192 4.200 -0.367 2.583 - 6CAP H84 193 4.301 -0.259 2.487 - 6CAP H85 194 4.125 -0.239 2.485 - 6CAP H86 195 4.316 -0.000 2.569 - 6CAP H87 196 4.145 -0.006 2.536 - 6CAP H88 197 4.196 0.045 2.696 - 4.35604 4.35604 4.35604 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104000.0 - 197 - 1TET C1 1 3.625 1.588 2.338 - 1TET O1 2 3.535 1.547 2.262 - 1TET C2 3 3.653 1.509 2.462 - 1TET C3 4 3.604 1.376 2.473 - 1TET C4 5 3.614 1.305 2.590 - 1TET C5 6 3.678 1.363 2.705 - 1TET C6 7 3.717 1.286 2.821 - 1TET C7 8 3.783 1.161 2.809 - 1TET C8 9 3.815 1.097 2.929 - 1TET C9 10 3.777 1.142 3.056 - 1TET O2 11 3.814 1.067 3.167 - 1TET C10 12 3.809 1.126 3.296 - 1TET C11 13 3.719 1.271 3.060 - 1TET C12 14 3.688 1.344 2.943 - 1TET C13 15 3.831 1.094 2.685 - 1TET C14 16 3.902 1.170 2.590 - 1TET C15 17 3.956 1.112 2.480 - 1TET C16 18 3.935 0.973 2.461 - 1TET C17 19 3.858 0.897 2.544 - 1TET C18 20 3.808 0.962 2.660 - 1TET C19 21 3.845 0.753 2.510 - 1TET N1 22 3.741 0.753 2.398 - 1TET C20 23 3.799 0.663 2.630 - 1TET C21 24 3.724 1.496 2.696 - 1TET C22 25 3.707 1.561 2.578 - 1TET H1 26 3.564 1.317 2.391 - 1TET H2 27 3.585 1.201 2.599 - 1TET H3 28 3.864 0.999 2.927 - 1TET H4 29 3.869 1.065 3.364 - 1TET H5 30 3.710 1.120 3.342 - 1TET H6 31 3.838 1.232 3.299 - 1TET H7 32 3.699 1.317 3.157 - 1TET H8 33 3.635 1.436 2.957 - 1TET H9 34 3.913 1.278 2.602 - 1TET H10 35 4.016 1.170 2.410 - 1TET H11 36 3.979 0.930 2.371 - 1TET H12 37 3.743 0.905 2.726 - 1TET H13 38 3.944 0.721 2.475 - 1TET H14 39 3.650 0.715 2.422 - 1TET H15 40 3.862 0.676 2.719 - 1TET H16 41 3.800 0.558 2.598 - 1TET H17 42 3.695 0.683 2.655 - 1TET H18 43 3.771 1.543 2.782 - 1TET H19 44 3.728 1.668 2.578 - 2TET C23 45 3.764 0.727 2.264 - 2TET O3 46 3.876 0.705 2.223 - 2TET C24 47 3.643 0.708 2.184 - 2TET C25 48 3.638 0.635 2.059 - 2TET C26 49 3.517 0.626 1.989 - 2TET C27 50 3.394 0.678 2.037 - 2TET C28 51 3.274 0.675 1.949 - 2TET C29 52 3.142 0.644 1.998 - 2TET C30 53 3.039 0.664 1.906 - 2TET C31 54 3.052 0.714 1.776 - 2TET O4 55 2.947 0.735 1.703 - 2TET C32 56 2.934 0.703 1.564 - 2TET C33 57 3.180 0.724 1.730 - 2TET C34 58 3.288 0.709 1.815 - 2TET C35 59 3.113 0.608 2.139 - 2TET C36 60 3.008 0.671 2.214 - 2TET C37 61 2.974 0.624 2.347 - 2TET C38 62 3.048 0.524 2.405 - 2TET C39 63 3.156 0.465 2.342 - 2TET C40 64 3.182 0.510 2.210 - 2TET C41 65 3.231 0.358 2.417 - 2TET N2 66 3.362 0.328 2.356 - 2TET C42 67 3.151 0.226 2.430 - 2TET C43 68 3.396 0.733 2.164 - 2TET C44 69 3.517 0.755 2.235 - 2TET H20 70 3.721 0.588 2.009 - 2TET H21 71 3.517 0.570 1.896 - 2TET H22 72 2.935 0.653 1.935 - 2TET H23 73 2.829 0.705 1.534 - 2TET H24 74 2.960 0.600 1.537 - 2TET H25 75 2.992 0.772 1.503 - 2TET H26 76 3.195 0.746 1.624 - 2TET H27 77 3.388 0.725 1.774 - 2TET H28 78 2.947 0.748 2.168 - 2TET H29 79 2.887 0.667 2.395 - 2TET H30 80 3.023 0.495 2.507 - 2TET H31 81 3.260 0.458 2.159 - 2TET H32 82 3.242 0.386 2.522 - 2TET H33 83 3.366 0.248 2.294 - 2TET H34 84 3.222 0.148 2.458 - 2TET H35 85 3.103 0.199 2.335 - 2TET H36 86 3.080 0.240 2.512 - 2TET H37 87 3.304 0.775 2.203 - 2TET H38 88 3.500 0.812 2.326 - 3TET C45 89 3.481 0.404 2.368 - 3TET O5 90 3.490 0.496 2.446 - 3TET C46 91 3.594 0.373 2.279 - 3TET C47 92 3.728 0.409 2.314 - 3TET C48 93 3.832 0.366 2.230 - 3TET C49 94 3.814 0.302 2.111 - 3TET C50 95 3.932 0.265 2.025 - 3TET C51 96 3.952 0.135 1.976 - 3TET C52 97 4.059 0.118 1.887 - 3TET C53 98 4.146 0.222 1.851 - 3TET O6 99 4.243 0.188 1.760 - 3TET C54 100 4.354 0.283 1.755 - 3TET C55 101 4.125 0.347 1.912 - 3TET C56 102 4.020 0.370 1.994 - 3TET C57 103 3.861 0.016 1.996 - 3TET C58 104 3.832 -0.076 1.894 - 3TET C59 105 3.760 -0.189 1.918 - 3TET C60 106 3.712 -0.211 2.044 - 3TET C61 107 3.737 -0.129 2.155 - 3TET C62 108 3.813 -0.012 2.127 - 3TET C63 109 3.701 -0.163 2.296 - 3TET N3 110 3.711 -0.049 2.390 - 3TET C64 111 3.797 -0.271 2.347 - 3TET C65 112 3.681 0.275 2.067 - 3TET C66 113 3.573 0.312 2.152 - 3TET H39 114 3.755 0.461 2.405 - 3TET H40 115 3.932 0.380 2.270 - 3TET H41 116 4.087 0.016 1.864 - 3TET H42 117 4.393 0.316 1.851 - 3TET H43 118 4.322 0.374 1.702 - 3TET H44 119 4.435 0.224 1.710 - 3TET H45 120 4.188 0.431 1.883 - 3TET H46 121 3.997 0.470 2.029 - 3TET H47 122 3.865 -0.062 1.792 - 3TET H48 123 3.756 -0.269 1.844 - 3TET H49 124 3.646 -0.296 2.055 - 3TET H50 125 3.821 0.057 2.210 - 3TET H51 126 3.598 -0.203 2.293 - 3TET H52 127 3.800 -0.030 2.438 - 3TET H53 128 3.777 -0.294 2.452 - 3TET H54 129 3.896 -0.225 2.344 - 3TET H55 130 3.787 -0.366 2.294 - 3TET H56 131 3.654 0.223 1.975 - 3TET H57 132 3.474 0.288 2.116 - 4TET C67 133 3.612 0.026 2.449 - 4TET O7 134 3.494 0.001 2.417 - 4TET C68 135 3.637 0.126 2.553 - 4TET C69 136 3.535 0.151 2.645 - 4TET C70 137 3.556 0.243 2.748 - 4TET C71 138 3.679 0.300 2.757 - 4TET C72 139 3.712 0.402 2.860 - 4TET C73 140 3.825 0.395 2.944 - 4TET C74 141 3.843 0.501 3.033 - 4TET C75 142 3.744 0.601 3.055 - 4TET O8 143 3.772 0.688 3.164 - 4TET C76 144 3.653 0.745 3.219 - 4TET C77 145 3.635 0.604 2.970 - 4TET C78 146 3.619 0.509 2.874 - 4TET C79 147 3.919 0.283 2.947 - 4TET C80 148 4.057 0.306 2.951 - 4TET C81 149 4.152 0.204 2.969 - 4TET C82 150 4.106 0.075 2.961 - 4TET C83 151 3.973 0.042 2.950 - 4TET C84 152 3.879 0.146 2.945 - 4TET C85 153 3.939 -0.098 2.911 - 4TET N4 154 3.906 -0.097 2.771 - 4TET C86 155 3.822 -0.142 2.993 - 4TET C87 156 3.776 0.277 2.668 - 4TET C88 157 3.760 0.189 2.563 - 4TET H58 158 3.438 0.101 2.653 - 4TET H59 159 3.479 0.260 2.822 - 4TET H60 160 3.930 0.511 3.096 - 4TET H61 161 3.677 0.780 3.320 - 4TET H62 162 3.577 0.667 3.231 - 4TET H63 163 3.616 0.824 3.154 - 4TET H64 164 3.557 0.681 2.972 - 4TET H65 165 3.535 0.509 2.804 - 4TET H66 166 4.089 0.411 2.959 - 4TET H67 167 4.260 0.215 2.980 - 4TET H68 168 4.183 -0.001 2.946 - 4TET H69 169 3.771 0.135 2.946 - 4TET H70 170 4.020 -0.168 2.933 - 4TET H71 171 3.812 -0.068 2.744 - 4TET H72 172 3.852 -0.139 3.098 - 4TET H73 173 3.801 -0.247 2.969 - 4TET H74 174 3.735 -0.079 2.971 - 4TET H75 175 3.869 0.332 2.676 - 4TET H76 176 3.839 0.192 2.487 - 5CAP C89 177 3.685 1.775 2.201 - 5CAP O9 178 3.688 1.707 2.326 - 5CAP H77 179 3.581 1.802 2.180 - 5CAP H78 180 3.720 1.716 2.116 - 5CAP H79 181 3.744 1.867 2.207 - 6CAP C90 182 4.248 -0.135 2.494 - 6CAP C91 183 4.225 -0.029 2.604 - 6CAP C92 184 4.204 0.111 2.547 - 6CAP C93 185 4.356 -0.018 2.677 - 6CAP O10 186 4.130 -0.066 2.706 - 6CAP C94 187 3.995 -0.076 2.675 - 6CAP O11 188 3.943 -0.074 2.560 - 6CAP H80 189 4.161 -0.138 2.427 - 6CAP H81 190 4.270 -0.231 2.542 - 6CAP H82 191 4.340 -0.122 2.437 - 6CAP H83 192 4.111 0.110 2.489 - 6CAP H84 193 4.289 0.137 2.484 - 6CAP H85 194 4.199 0.181 2.630 - 6CAP H86 195 4.364 0.073 2.738 - 6CAP H87 196 4.360 -0.097 2.753 - 6CAP H88 197 4.444 -0.024 2.612 - 4.35034 4.35034 4.35034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126000.0 - 197 - 1TET C1 1 4.235 0.753 2.791 - 1TET O1 2 4.187 0.659 2.856 - 1TET C2 3 4.147 0.868 2.769 - 1TET C3 4 4.010 0.872 2.819 - 1TET C4 5 3.926 0.981 2.803 - 1TET C5 6 3.966 1.099 2.741 - 1TET C6 7 3.885 1.221 2.732 - 1TET C7 8 3.742 1.226 2.697 - 1TET C8 9 3.682 1.352 2.691 - 1TET C9 10 3.746 1.470 2.723 - 1TET O2 11 3.679 1.587 2.711 - 1TET C10 12 3.731 1.707 2.760 - 1TET C11 13 3.882 1.457 2.772 - 1TET C12 14 3.946 1.340 2.777 - 1TET C13 15 3.656 1.110 2.663 - 1TET C14 16 3.524 1.096 2.715 - 1TET C15 17 3.443 0.987 2.684 - 1TET C16 18 3.485 0.891 2.591 - 1TET C17 19 3.610 0.911 2.533 - 1TET C18 20 3.697 1.015 2.570 - 1TET C19 21 3.665 0.796 2.442 - 1TET N1 22 3.577 0.755 2.333 - 1TET C20 23 3.703 0.663 2.521 - 1TET C21 24 4.100 1.101 2.700 - 1TET C22 25 4.188 0.992 2.710 - 1TET H1 26 3.972 0.787 2.874 - 1TET H2 27 3.824 0.966 2.837 - 1TET H3 28 3.577 1.354 2.661 - 1TET H4 29 3.778 1.694 2.859 - 1TET H5 30 3.652 1.784 2.761 - 1TET H6 31 3.812 1.735 2.692 - 1TET H7 32 3.930 1.553 2.790 - 1TET H8 33 4.048 1.329 2.813 - 1TET H9 34 3.494 1.170 2.788 - 1TET H10 35 3.340 0.982 2.718 - 1TET H11 36 3.425 0.801 2.581 - 1TET H12 37 3.792 1.017 2.516 - 1TET H13 38 3.755 0.836 2.396 - 1TET H14 39 3.480 0.759 2.362 - 1TET H15 40 3.619 0.595 2.539 - 1TET H16 41 3.738 0.688 2.621 - 1TET H17 42 3.785 0.608 2.473 - 1TET H18 43 4.136 1.192 2.652 - 1TET H19 44 4.290 0.999 2.672 - 2TET C23 45 3.605 0.729 2.202 - 2TET O3 46 3.721 0.724 2.164 - 2TET C24 47 3.494 0.696 2.108 - 2TET C25 48 3.519 0.618 1.990 - 2TET C26 49 3.410 0.577 1.908 - 2TET C27 50 3.281 0.615 1.938 - 2TET C28 51 3.167 0.574 1.851 - 2TET C29 52 3.038 0.537 1.900 - 2TET C30 53 2.936 0.502 1.811 - 2TET C31 54 2.957 0.509 1.673 - 2TET O4 55 2.863 0.480 1.578 - 2TET C32 56 2.765 0.377 1.604 - 2TET C33 57 3.084 0.540 1.625 - 2TET C34 58 3.189 0.562 1.715 - 2TET C35 59 3.012 0.520 2.039 - 2TET C36 60 2.901 0.585 2.090 - 2TET C37 61 2.867 0.573 2.226 - 2TET C38 62 2.949 0.494 2.307 - 2TET C39 63 3.057 0.423 2.257 - 2TET C40 64 3.089 0.441 2.125 - 2TET C41 65 3.144 0.337 2.345 - 2TET N2 66 3.272 0.302 2.282 - 2TET C42 67 3.068 0.216 2.385 - 2TET C43 68 3.257 0.688 2.052 - 2TET C44 69 3.359 0.728 2.132 - 2TET H20 70 3.616 0.586 1.952 - 2TET H21 71 3.438 0.517 1.822 - 2TET H22 72 2.841 0.472 1.853 - 2TET H23 73 2.695 0.355 1.523 - 2TET H24 74 2.702 0.404 1.688 - 2TET H25 75 2.820 0.289 1.636 - 2TET H26 76 3.100 0.542 1.517 - 2TET H27 77 3.292 0.582 1.690 - 2TET H28 78 2.843 0.658 2.035 - 2TET H29 79 2.777 0.614 2.269 - 2TET H30 80 2.914 0.479 2.409 - 2TET H31 81 3.170 0.384 2.081 - 2TET H32 82 3.170 0.393 2.436 - 2TET H33 83 3.277 0.239 2.202 - 2TET H34 84 2.989 0.230 2.459 - 2TET H35 85 3.144 0.147 2.424 - 2TET H36 86 3.026 0.170 2.295 - 2TET H37 87 3.156 0.723 2.074 - 2TET H38 88 3.339 0.794 2.216 - 3TET C45 89 3.388 0.373 2.306 - 3TET O5 90 3.388 0.474 2.386 - 3TET C46 91 3.509 0.346 2.223 - 3TET C47 92 3.637 0.405 2.250 - 3TET C48 93 3.742 0.390 2.161 - 3TET C49 94 3.733 0.301 2.055 - 3TET C50 95 3.853 0.271 1.968 - 3TET C51 96 3.886 0.143 1.915 - 3TET C52 97 3.995 0.125 1.821 - 3TET C53 98 4.075 0.233 1.788 - 3TET O6 99 4.181 0.212 1.706 - 3TET C54 100 4.295 0.291 1.718 - 3TET C55 101 4.042 0.356 1.845 - 3TET C56 102 3.937 0.377 1.935 - 3TET C57 103 3.818 0.015 1.958 - 3TET C58 104 3.793 -0.079 1.860 - 3TET C59 105 3.731 -0.196 1.877 - 3TET C60 106 3.684 -0.224 2.007 - 3TET C61 107 3.709 -0.135 2.112 - 3TET C62 108 3.775 -0.014 2.088 - 3TET C63 109 3.648 -0.162 2.250 - 3TET N3 110 3.645 -0.033 2.325 - 3TET C64 111 3.750 -0.257 2.314 - 3TET C65 112 3.618 0.241 2.025 - 3TET C66 113 3.505 0.266 2.109 - 3TET H39 114 3.656 0.468 2.337 - 3TET H40 115 3.840 0.434 2.179 - 3TET H41 116 4.028 0.028 1.784 - 3TET H42 117 4.372 0.252 1.651 - 3TET H43 118 4.335 0.286 1.819 - 3TET H44 119 4.281 0.395 1.687 - 3TET H45 120 4.100 0.438 1.805 - 3TET H46 121 3.917 0.478 1.967 - 3TET H47 122 3.816 -0.052 1.757 - 3TET H48 123 3.713 -0.260 1.791 - 3TET H49 124 3.616 -0.307 2.030 - 3TET H50 125 3.791 0.056 2.169 - 3TET H51 126 3.555 -0.216 2.236 - 3TET H52 127 3.732 0.019 2.337 - 3TET H53 128 3.734 -0.266 2.422 - 3TET H54 129 3.856 -0.234 2.297 - 3TET H55 130 3.738 -0.359 2.276 - 3TET H56 131 3.613 0.167 1.946 - 3TET H57 132 3.414 0.217 2.075 - 4TET C67 133 3.531 0.022 2.386 - 4TET O7 134 3.426 -0.038 2.376 - 4TET C68 135 3.549 0.118 2.499 - 4TET C69 136 3.436 0.151 2.584 - 4TET C70 137 3.445 0.255 2.677 - 4TET C71 138 3.572 0.322 2.695 - 4TET C72 139 3.593 0.435 2.788 - 4TET C73 140 3.703 0.444 2.875 - 4TET C74 141 3.728 0.563 2.950 - 4TET C75 142 3.640 0.669 2.950 - 4TET O8 143 3.670 0.772 3.033 - 4TET C76 144 3.560 0.869 3.053 - 4TET C77 145 3.537 0.665 2.853 - 4TET C78 146 3.512 0.547 2.774 - 4TET C79 147 3.798 0.334 2.886 - 4TET C80 148 3.755 0.210 2.935 - 4TET C81 149 3.853 0.105 2.933 - 4TET C82 150 3.985 0.129 2.884 - 4TET C83 151 4.030 0.254 2.845 - 4TET C84 152 3.934 0.352 2.842 - 4TET C85 153 4.169 0.279 2.806 - 4TET N4 154 4.229 0.375 2.900 - 4TET C86 155 4.165 0.334 2.662 - 4TET C87 156 3.673 0.289 2.603 - 4TET C88 157 3.661 0.192 2.512 - 4TET H58 158 3.341 0.098 2.574 - 4TET H59 159 3.360 0.278 2.739 - 4TET H60 160 3.820 0.559 3.007 - 4TET H61 161 3.465 0.824 3.025 - 4TET H62 162 3.570 0.960 2.993 - 4TET H63 163 3.553 0.893 3.159 - 4TET H64 164 3.472 0.749 2.834 - 4TET H65 165 3.427 0.539 2.708 - 4TET H66 166 3.653 0.188 2.964 - 4TET H67 167 3.828 0.007 2.975 - 4TET H68 168 4.058 0.049 2.876 - 4TET H69 169 3.959 0.452 2.807 - 4TET H70 170 4.231 0.189 2.814 - 4TET H71 171 4.213 0.474 2.882 - 4TET H72 172 4.133 0.258 2.590 - 4TET H73 173 4.266 0.364 2.630 - 4TET H74 174 4.108 0.426 2.654 - 4TET H75 175 3.765 0.346 2.598 - 4TET H76 176 3.743 0.169 2.445 - 5CAP C89 177 4.454 0.651 2.790 - 5CAP O9 178 4.363 0.755 2.742 - 5CAP H77 179 4.439 0.634 2.898 - 5CAP H78 180 4.557 0.677 2.766 - 5CAP H79 181 4.427 0.559 2.738 - 6CAP C90 182 4.522 0.570 3.193 - 6CAP C91 183 4.478 0.428 3.138 - 6CAP C92 184 4.481 0.325 3.251 - 6CAP C93 185 4.596 0.389 3.046 - 6CAP O10 186 4.352 0.444 3.069 - 6CAP C94 187 4.303 0.342 3.008 - 6CAP O11 188 4.321 0.226 3.034 - 6CAP H80 189 4.515 0.649 3.118 - 6CAP H81 190 4.620 0.569 3.243 - 6CAP H82 191 4.453 0.588 3.276 - 6CAP H83 192 4.477 0.222 3.213 - 6CAP H84 193 4.392 0.339 3.313 - 6CAP H85 194 4.566 0.344 3.316 - 6CAP H86 195 4.578 0.297 2.989 - 6CAP H87 196 4.613 0.473 2.978 - 6CAP H88 197 4.691 0.379 3.101 - 4.36755 4.36755 4.36755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128000.0 - 197 - 1TET C1 1 3.827 1.018 2.012 - 1TET O1 2 3.930 1.052 1.949 - 1TET C2 3 3.791 1.091 2.135 - 1TET C3 4 3.673 1.062 2.200 - 1TET C4 5 3.633 1.132 2.313 - 1TET C5 6 3.718 1.233 2.369 - 1TET C6 7 3.682 1.305 2.489 - 1TET C7 8 3.744 1.283 2.612 - 1TET C8 9 3.710 1.380 2.713 - 1TET C9 10 3.612 1.477 2.690 - 1TET O2 11 3.573 1.564 2.791 - 1TET C10 12 3.558 1.522 2.926 - 1TET C11 13 3.548 1.489 2.568 - 1TET C12 14 3.590 1.408 2.466 - 1TET C13 15 3.833 1.167 2.635 - 1TET C14 16 3.951 1.185 2.698 - 1TET C15 17 4.039 1.082 2.735 - 1TET C16 18 3.998 0.949 2.710 - 1TET C17 19 3.873 0.927 2.644 - 1TET C18 20 3.792 1.041 2.606 - 1TET C19 21 3.826 0.782 2.616 - 1TET N1 22 3.712 0.771 2.524 - 1TET C20 23 3.795 0.707 2.747 - 1TET C21 24 3.832 1.265 2.302 - 1TET C22 25 3.866 1.203 2.179 - 1TET H1 26 3.605 0.984 2.166 - 1TET H2 27 3.537 1.116 2.361 - 1TET H3 28 3.747 1.373 2.816 - 1TET H4 29 3.525 1.419 2.944 - 1TET H5 30 3.482 1.581 2.977 - 1TET H6 31 3.649 1.537 2.984 - 1TET H7 32 3.474 1.566 2.550 - 1TET H8 33 3.529 1.409 2.377 - 1TET H9 34 3.980 1.283 2.734 - 1TET H10 35 4.136 1.100 2.782 - 1TET H11 36 4.059 0.863 2.740 - 1TET H12 37 3.692 1.023 2.568 - 1TET H13 38 3.912 0.729 2.575 - 1TET H14 39 3.618 0.774 2.563 - 1TET H15 40 3.749 0.610 2.731 - 1TET H16 41 3.728 0.764 2.813 - 1TET H17 42 3.886 0.696 2.808 - 1TET H18 43 3.902 1.340 2.338 - 1TET H19 44 3.957 1.229 2.128 - 2TET C23 45 3.730 0.759 2.385 - 2TET O3 46 3.841 0.758 2.332 - 2TET C24 47 3.601 0.744 2.304 - 2TET C25 48 3.613 0.693 2.176 - 2TET C26 49 3.505 0.690 2.091 - 2TET C27 50 3.378 0.741 2.130 - 2TET C28 51 3.273 0.739 2.023 - 2TET C29 52 3.136 0.706 2.049 - 2TET C30 53 3.044 0.720 1.946 - 2TET C31 54 3.071 0.779 1.826 - 2TET O4 55 2.984 0.799 1.726 - 2TET C32 56 2.893 0.694 1.711 - 2TET C33 57 3.198 0.817 1.805 - 2TET C34 58 3.300 0.798 1.901 - 2TET C35 59 3.094 0.645 2.174 - 2TET C36 60 2.979 0.679 2.236 - 2TET C37 61 2.936 0.618 2.352 - 2TET C38 62 3.010 0.507 2.396 - 2TET C39 63 3.124 0.462 2.333 - 2TET C40 64 3.167 0.534 2.218 - 2TET C41 65 3.198 0.334 2.387 - 2TET N2 66 3.335 0.311 2.344 - 2TET C42 67 3.121 0.209 2.343 - 2TET C43 68 3.371 0.791 2.266 - 2TET C44 69 3.479 0.782 2.353 - 2TET H20 70 3.705 0.650 2.139 - 2TET H21 71 3.528 0.655 1.990 - 2TET H22 72 2.944 0.690 1.977 - 2TET H23 73 2.944 0.598 1.704 - 2TET H24 74 2.837 0.692 1.617 - 2TET H25 75 2.815 0.693 1.788 - 2TET H26 76 3.225 0.862 1.710 - 2TET H27 77 3.399 0.828 1.868 - 2TET H28 78 2.934 0.769 2.194 - 2TET H29 79 2.854 0.656 2.412 - 2TET H30 80 2.986 0.462 2.492 - 2TET H31 81 3.259 0.499 2.173 - 2TET H32 82 3.213 0.337 2.495 - 2TET H33 83 3.343 0.266 2.252 - 2TET H34 84 3.110 0.204 2.234 - 2TET H35 85 3.021 0.217 2.386 - 2TET H36 86 3.168 0.118 2.383 - 2TET H37 87 3.276 0.815 2.311 - 2TET H38 88 3.477 0.827 2.452 - 3TET C45 89 3.442 0.371 2.400 - 3TET O5 90 3.434 0.426 2.511 - 3TET C46 91 3.574 0.374 2.330 - 3TET C47 92 3.689 0.425 2.394 - 3TET C48 93 3.812 0.410 2.339 - 3TET C49 94 3.825 0.368 2.206 - 3TET C50 95 3.955 0.371 2.126 - 3TET C51 96 3.995 0.268 2.041 - 3TET C52 97 4.106 0.295 1.948 - 3TET C53 98 4.189 0.412 1.959 - 3TET O6 99 4.293 0.422 1.868 - 3TET C54 100 4.372 0.537 1.886 - 3TET C55 101 4.149 0.508 2.055 - 3TET C56 102 4.032 0.493 2.132 - 3TET C57 103 3.942 0.138 2.042 - 3TET C58 104 3.907 0.068 1.930 - 3TET C59 105 3.854 -0.059 1.931 - 3TET C60 106 3.835 -0.129 2.054 - 3TET C61 107 3.875 -0.065 2.169 - 3TET C62 108 3.929 0.067 2.165 - 3TET C63 109 3.876 -0.129 2.306 - 3TET N3 110 3.842 -0.036 2.413 - 3TET C64 111 4.022 -0.172 2.330 - 3TET C65 112 3.709 0.337 2.132 - 3TET C66 113 3.585 0.339 2.194 - 3TET H39 114 3.678 0.458 2.497 - 3TET H40 115 3.906 0.439 2.382 - 3TET H41 116 4.135 0.224 1.872 - 3TET H42 117 4.313 0.620 1.846 - 3TET H43 118 4.467 0.528 1.833 - 3TET H44 119 4.405 0.560 1.988 - 3TET H45 120 4.198 0.604 2.061 - 3TET H46 121 4.006 0.567 2.208 - 3TET H47 122 3.922 0.109 1.831 - 3TET H48 123 3.821 -0.096 1.834 - 3TET H49 124 3.776 -0.220 2.056 - 3TET H50 125 3.964 0.113 2.257 - 3TET H51 126 3.804 -0.211 2.313 - 3TET H52 127 3.915 0.008 2.467 - 3TET H53 128 4.063 -0.243 2.257 - 3TET H54 129 4.025 -0.218 2.430 - 3TET H55 130 4.090 -0.088 2.320 - 3TET H56 131 3.720 0.311 2.027 - 3TET H57 132 3.496 0.318 2.136 - 4TET C67 133 3.711 0.003 2.444 - 4TET O7 134 3.617 -0.062 2.389 - 4TET C68 135 3.693 0.095 2.557 - 4TET C69 136 3.566 0.121 2.616 - 4TET C70 137 3.547 0.208 2.725 - 4TET C71 138 3.654 0.284 2.776 - 4TET C72 139 3.634 0.373 2.885 - 4TET C73 140 3.720 0.377 2.998 - 4TET C74 141 3.702 0.483 3.090 - 4TET C75 142 3.602 0.579 3.089 - 4TET O8 143 3.593 0.660 3.205 - 4TET C76 144 3.469 0.715 3.241 - 4TET C77 145 3.504 0.571 2.988 - 4TET C78 146 3.526 0.471 2.883 - 4TET C79 147 3.831 0.285 3.028 - 4TET C80 148 3.948 0.327 3.092 - 4TET C81 149 4.052 0.238 3.122 - 4TET C82 150 4.044 0.104 3.093 - 4TET C83 151 3.929 0.061 3.019 - 4TET C84 152 3.824 0.148 2.989 - 4TET C85 153 3.919 -0.087 2.976 - 4TET N4 154 3.925 -0.094 2.834 - 4TET C86 155 3.798 -0.169 3.021 - 4TET C87 156 3.773 0.278 2.708 - 4TET C88 157 3.797 0.185 2.603 - 4TET H58 158 3.484 0.071 2.564 - 4TET H59 159 3.447 0.217 2.765 - 4TET H60 160 3.763 0.484 3.180 - 4TET H61 161 3.431 0.782 3.164 - 4TET H62 162 3.478 0.779 3.329 - 4TET H63 163 3.384 0.647 3.253 - 4TET H64 164 3.419 0.637 2.976 - 4TET H65 165 3.463 0.473 2.795 - 4TET H66 166 3.967 0.433 3.109 - 4TET H67 167 4.142 0.279 3.168 - 4TET H68 168 4.124 0.032 3.102 - 4TET H69 169 3.739 0.107 2.935 - 4TET H70 170 4.001 -0.142 3.025 - 4TET H71 171 3.839 -0.118 2.785 - 4TET H72 172 3.705 -0.116 3.000 - 4TET H73 173 3.789 -0.172 3.131 - 4TET H74 174 3.793 -0.268 2.976 - 4TET H75 175 3.859 0.331 2.747 - 4TET H76 176 3.892 0.182 2.552 - 5CAP C89 177 3.755 0.874 1.834 - 5CAP O9 178 3.730 0.933 1.963 - 5CAP H77 179 3.671 0.812 1.803 - 5CAP H78 180 3.845 0.812 1.846 - 5CAP H79 181 3.771 0.951 1.758 - 6CAP C90 182 4.387 -0.123 2.824 - 6CAP C91 183 4.270 -0.089 2.730 - 6CAP C92 184 4.287 -0.188 2.609 - 6CAP C93 185 4.284 0.054 2.693 - 6CAP O10 186 4.156 -0.102 2.814 - 6CAP C94 187 4.037 -0.090 2.757 - 6CAP O11 188 4.009 -0.080 2.637 - 6CAP H80 189 4.484 -0.118 2.774 - 6CAP H81 190 4.374 -0.227 2.855 - 6CAP H82 191 4.396 -0.056 2.911 - 6CAP H83 192 4.213 -0.161 2.533 - 6CAP H84 193 4.269 -0.289 2.645 - 6CAP H85 194 4.385 -0.178 2.562 - 6CAP H86 195 4.294 0.118 2.780 - 6CAP H87 196 4.371 0.078 2.631 - 6CAP H88 197 4.204 0.092 2.630 - 4.36349 4.36349 4.36349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146000.0 - 197 - 1TET C1 1 3.605 1.545 2.341 - 1TET O1 2 3.572 1.655 2.391 - 1TET C2 3 3.712 1.464 2.404 - 1TET C3 4 3.718 1.325 2.393 - 1TET C4 5 3.822 1.253 2.449 - 1TET C5 6 3.931 1.314 2.521 - 1TET C6 7 4.046 1.237 2.579 - 1TET C7 8 4.032 1.111 2.649 - 1TET C8 9 4.142 1.048 2.708 - 1TET C9 10 4.272 1.108 2.698 - 1TET O2 11 4.378 1.050 2.758 - 1TET C10 12 4.502 1.113 2.744 - 1TET C11 13 4.281 1.230 2.624 - 1TET C12 14 4.171 1.294 2.573 - 1TET C13 15 3.896 1.055 2.691 - 1TET C14 16 3.802 1.146 2.748 - 1TET C15 17 3.675 1.103 2.772 - 1TET C16 18 3.644 0.965 2.755 - 1TET C17 19 3.737 0.879 2.694 - 1TET C18 20 3.861 0.928 2.657 - 1TET C19 21 3.711 0.731 2.662 - 1TET N1 22 3.598 0.734 2.563 - 1TET C20 23 3.660 0.643 2.782 - 1TET C21 24 3.918 1.449 2.542 - 1TET C22 25 3.813 1.527 2.484 - 1TET H1 26 3.643 1.275 2.331 - 1TET H2 27 3.816 1.147 2.430 - 1TET H3 28 4.124 0.954 2.761 - 1TET H4 29 4.505 1.208 2.797 - 1TET H5 30 4.528 1.134 2.640 - 1TET H6 31 4.574 1.042 2.787 - 1TET H7 32 4.369 1.292 2.612 - 1TET H8 33 4.184 1.396 2.540 - 1TET H9 34 3.824 1.251 2.766 - 1TET H10 35 3.609 1.175 2.821 - 1TET H11 36 3.545 0.935 2.787 - 1TET H12 37 3.937 0.860 2.618 - 1TET H13 38 3.794 0.675 2.618 - 1TET H14 39 3.503 0.712 2.590 - 1TET H15 40 3.569 0.689 2.822 - 1TET H16 41 3.735 0.632 2.860 - 1TET H17 42 3.637 0.541 2.752 - 1TET H18 43 3.999 1.498 2.595 - 1TET H19 44 3.816 1.636 2.481 - 2TET C23 45 3.618 0.751 2.430 - 2TET O3 46 3.730 0.756 2.391 - 2TET C24 47 3.508 0.724 2.326 - 2TET C25 48 3.373 0.721 2.364 - 2TET C26 49 3.272 0.698 2.272 - 2TET C27 50 3.309 0.671 2.138 - 2TET C28 51 3.204 0.657 2.032 - 2TET C29 52 3.086 0.580 2.053 - 2TET C30 53 2.996 0.564 1.948 - 2TET C31 54 3.012 0.619 1.822 - 2TET O4 55 2.923 0.612 1.719 - 2TET C32 56 2.826 0.512 1.726 - 2TET C33 57 3.133 0.691 1.800 - 2TET C34 58 3.224 0.709 1.904 - 2TET C35 59 3.055 0.511 2.184 - 2TET C36 60 2.929 0.527 2.239 - 2TET C37 61 2.898 0.460 2.363 - 2TET C38 62 2.987 0.362 2.417 - 2TET C39 63 3.115 0.355 2.368 - 2TET C40 64 3.149 0.429 2.250 - 2TET C41 65 3.220 0.274 2.450 - 2TET N2 66 3.355 0.290 2.394 - 2TET C42 67 3.177 0.126 2.450 - 2TET C43 68 3.443 0.667 2.098 - 2TET C44 69 3.545 0.694 2.189 - 2TET H20 70 3.343 0.741 2.466 - 2TET H21 71 3.176 0.704 2.321 - 2TET H22 72 2.908 0.505 1.973 - 2TET H23 73 2.756 0.525 1.809 - 2TET H24 74 2.879 0.418 1.739 - 2TET H25 75 2.764 0.505 1.634 - 2TET H26 76 3.148 0.743 1.706 - 2TET H27 77 3.307 0.777 1.899 - 2TET H28 78 2.852 0.591 2.199 - 2TET H29 79 2.800 0.459 2.411 - 2TET H30 80 2.968 0.306 2.507 - 2TET H31 81 3.243 0.406 2.199 - 2TET H32 82 3.215 0.300 2.555 - 2TET H33 83 3.388 0.217 2.331 - 2TET H34 84 3.072 0.110 2.473 - 2TET H35 85 3.235 0.072 2.525 - 2TET H36 86 3.202 0.078 2.354 - 2TET H37 87 3.477 0.656 1.995 - 2TET H38 88 3.650 0.696 2.165 - 3TET C45 89 3.452 0.370 2.441 - 3TET O5 90 3.430 0.450 2.531 - 3TET C46 91 3.577 0.384 2.361 - 3TET C47 92 3.696 0.432 2.417 - 3TET C48 93 3.809 0.437 2.333 - 3TET C49 94 3.807 0.411 2.198 - 3TET C50 95 3.918 0.434 2.113 - 3TET C51 96 3.954 0.346 2.002 - 3TET C52 97 4.054 0.382 1.914 - 3TET C53 98 4.123 0.501 1.929 - 3TET O6 99 4.217 0.548 1.842 - 3TET C54 100 4.226 0.494 1.710 - 3TET C55 101 4.090 0.585 2.036 - 3TET C56 102 3.992 0.550 2.128 - 3TET C57 103 3.904 0.203 1.989 - 3TET C58 104 3.860 0.148 1.863 - 3TET C59 105 3.801 0.023 1.851 - 3TET C60 106 3.788 -0.059 1.963 - 3TET C61 107 3.835 -0.013 2.086 - 3TET C62 108 3.887 0.118 2.099 - 3TET C63 109 3.824 -0.103 2.204 - 3TET N3 110 3.795 -0.032 2.327 - 3TET C64 111 3.958 -0.180 2.220 - 3TET C65 112 3.682 0.365 2.142 - 3TET C66 113 3.572 0.353 2.222 - 3TET H39 114 3.691 0.450 2.524 - 3TET H40 115 3.904 0.459 2.380 - 3TET H41 116 4.079 0.312 1.835 - 3TET H42 117 4.281 0.569 1.652 - 3TET H43 118 4.127 0.481 1.666 - 3TET H44 119 4.277 0.397 1.716 - 3TET H45 120 4.134 0.683 2.052 - 3TET H46 121 3.974 0.615 2.213 - 3TET H47 122 3.874 0.208 1.772 - 3TET H48 123 3.766 0.002 1.750 - 3TET H49 124 3.749 -0.160 1.955 - 3TET H50 125 3.921 0.140 2.199 - 3TET H51 126 3.745 -0.178 2.191 - 3TET H52 127 3.869 -0.037 2.397 - 3TET H53 128 3.966 -0.228 2.317 - 3TET H54 129 4.041 -0.108 2.214 - 3TET H55 130 3.978 -0.246 2.135 - 3TET H56 131 3.679 0.337 2.038 - 3TET H57 132 3.478 0.318 2.181 - 4TET C67 133 3.673 0.004 2.374 - 4TET O7 134 3.578 0.003 2.295 - 4TET C68 135 3.660 0.069 2.502 - 4TET C69 136 3.544 0.053 2.566 - 4TET C70 137 3.512 0.123 2.684 - 4TET C71 138 3.608 0.207 2.747 - 4TET C72 139 3.568 0.275 2.876 - 4TET C73 140 3.660 0.302 2.985 - 4TET C74 141 3.610 0.386 3.085 - 4TET C75 142 3.480 0.442 3.085 - 4TET O8 143 3.436 0.524 3.187 - 4TET C76 144 3.529 0.584 3.277 - 4TET C77 145 3.402 0.422 2.980 - 4TET C78 146 3.442 0.336 2.874 - 4TET C79 147 3.803 0.258 2.989 - 4TET C80 148 3.909 0.348 3.006 - 4TET C81 149 4.040 0.300 3.004 - 4TET C82 150 4.065 0.165 2.975 - 4TET C83 151 3.956 0.080 2.950 - 4TET C84 152 3.828 0.126 2.967 - 4TET C85 153 3.982 -0.064 2.905 - 4TET N4 154 3.953 -0.085 2.763 - 4TET C86 155 3.907 -0.157 2.996 - 4TET C87 156 3.734 0.219 2.686 - 4TET C88 157 3.758 0.147 2.566 - 4TET H58 158 3.469 -0.005 2.514 - 4TET H59 159 3.423 0.099 2.739 - 4TET H60 160 3.677 0.402 3.168 - 4TET H61 161 3.561 0.515 3.355 - 4TET H62 162 3.474 0.663 3.328 - 4TET H63 163 3.628 0.617 3.245 - 4TET H64 164 3.302 0.466 2.972 - 4TET H65 165 3.380 0.328 2.784 - 4TET H66 166 3.890 0.452 3.027 - 4TET H67 167 4.117 0.374 3.023 - 4TET H68 168 4.168 0.131 2.964 - 4TET H69 169 3.741 0.060 2.955 - 4TET H70 170 4.088 -0.090 2.914 - 4TET H71 171 3.878 -0.148 2.734 - 4TET H72 172 3.934 -0.134 3.099 - 4TET H73 173 3.943 -0.257 2.968 - 4TET H74 174 3.798 -0.156 2.985 - 4TET H75 175 3.803 0.289 2.731 - 4TET H76 176 3.848 0.165 2.509 - 5CAP C89 177 3.439 1.560 2.164 - 5CAP O9 178 3.559 1.502 2.226 - 5CAP H77 179 3.468 1.655 2.117 - 5CAP H78 180 3.363 1.581 2.240 - 5CAP H79 181 3.399 1.496 2.085 - 6CAP C90 182 4.339 0.161 2.681 - 6CAP C91 183 4.217 0.111 2.601 - 6CAP C92 184 4.280 0.024 2.500 - 6CAP C93 185 4.134 0.226 2.534 - 6CAP O10 186 4.147 0.036 2.695 - 6CAP C94 187 4.035 -0.038 2.659 - 6CAP O11 188 3.992 -0.056 2.546 - 6CAP H80 189 4.404 0.081 2.717 - 6CAP H81 190 4.295 0.217 2.764 - 6CAP H82 191 4.405 0.230 2.628 - 6CAP H83 192 4.357 0.084 2.449 - 6CAP H84 193 4.206 -0.016 2.431 - 6CAP H85 194 4.332 -0.063 2.542 - 6CAP H86 195 4.061 0.180 2.467 - 6CAP H87 196 4.078 0.280 2.611 - 6CAP H88 197 4.196 0.301 2.485 - 4.36321 4.36321 4.36321 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152000.0 - 197 - 1TET C1 1 3.794 1.036 2.020 - 1TET O1 2 3.716 1.015 1.927 - 1TET C2 3 3.743 1.118 2.129 - 1TET C3 4 3.604 1.144 2.143 - 1TET C4 5 3.557 1.229 2.241 - 1TET C5 6 3.644 1.291 2.334 - 1TET C6 7 3.592 1.359 2.448 - 1TET C7 8 3.636 1.348 2.579 - 1TET C8 9 3.585 1.430 2.677 - 1TET C9 10 3.489 1.527 2.649 - 1TET O2 11 3.447 1.611 2.753 - 1TET C10 12 3.384 1.741 2.726 - 1TET C11 13 3.444 1.540 2.522 - 1TET C12 14 3.493 1.458 2.422 - 1TET C13 15 3.725 1.241 2.624 - 1TET C14 16 3.842 1.269 2.696 - 1TET C15 17 3.921 1.164 2.745 - 1TET C16 18 3.901 1.030 2.707 - 1TET C17 19 3.794 0.994 2.623 - 1TET C18 20 3.707 1.101 2.587 - 1TET C19 21 3.778 0.850 2.578 - 1TET N1 22 3.674 0.836 2.477 - 1TET C20 23 3.751 0.758 2.698 - 1TET C21 24 3.780 1.272 2.316 - 1TET C22 25 3.832 1.184 2.217 - 1TET H1 26 3.527 1.092 2.085 - 1TET H2 27 3.449 1.242 2.242 - 1TET H3 28 3.631 1.415 2.775 - 1TET H4 29 3.436 1.799 2.650 - 1TET H5 30 3.383 1.794 2.822 - 1TET H6 31 3.279 1.733 2.696 - 1TET H7 32 3.369 1.615 2.504 - 1TET H8 33 3.453 1.466 2.321 - 1TET H9 34 3.884 1.369 2.710 - 1TET H10 35 4.004 1.181 2.812 - 1TET H11 36 3.969 0.950 2.738 - 1TET H12 37 3.620 1.084 2.524 - 1TET H13 38 3.871 0.815 2.531 - 1TET H14 39 3.579 0.816 2.506 - 1TET H15 40 3.657 0.703 2.696 - 1TET H16 41 3.761 0.807 2.796 - 1TET H17 42 3.823 0.676 2.702 - 1TET H18 43 3.846 1.317 2.390 - 1TET H19 44 3.937 1.164 2.203 - 2TET C23 45 3.697 0.817 2.343 - 2TET O3 46 3.812 0.841 2.304 - 2TET C24 47 3.589 0.789 2.248 - 2TET C25 48 3.458 0.820 2.279 - 2TET C26 49 3.356 0.790 2.187 - 2TET C27 50 3.378 0.714 2.067 - 2TET C28 51 3.271 0.681 1.969 - 2TET C29 52 3.145 0.615 2.013 - 2TET C30 53 3.047 0.599 1.913 - 2TET C31 54 3.065 0.642 1.782 - 2TET O4 55 2.966 0.631 1.685 - 2TET C32 56 2.835 0.666 1.716 - 2TET C33 57 3.189 0.682 1.736 - 2TET C34 58 3.293 0.708 1.829 - 2TET C35 59 3.116 0.591 2.154 - 2TET C36 60 3.001 0.644 2.217 - 2TET C37 61 2.986 0.624 2.351 - 2TET C38 62 3.070 0.539 2.423 - 2TET C39 63 3.183 0.479 2.363 - 2TET C40 64 3.202 0.500 2.224 - 2TET C41 65 3.270 0.398 2.456 - 2TET N2 66 3.398 0.389 2.403 - 2TET C42 67 3.219 0.254 2.469 - 2TET C43 68 3.513 0.675 2.048 - 2TET C44 69 3.617 0.719 2.131 - 2TET H20 70 3.426 0.869 2.370 - 2TET H21 71 3.257 0.829 2.205 - 2TET H22 72 2.952 0.555 1.942 - 2TET H23 73 2.779 0.712 1.634 - 2TET H24 74 2.835 0.739 1.797 - 2TET H25 75 2.786 0.571 1.745 - 2TET H26 76 3.213 0.710 1.634 - 2TET H27 77 3.387 0.752 1.798 - 2TET H28 78 2.929 0.712 2.172 - 2TET H29 79 2.898 0.660 2.405 - 2TET H30 80 3.051 0.523 2.528 - 2TET H31 81 3.286 0.450 2.175 - 2TET H32 82 3.275 0.441 2.557 - 2TET H33 83 3.415 0.327 2.323 - 2TET H34 84 3.216 0.204 2.373 - 2TET H35 85 3.121 0.255 2.516 - 2TET H36 86 3.283 0.193 2.536 - 2TET H37 87 3.546 0.619 1.962 - 2TET H38 88 3.719 0.701 2.102 - 3TET C45 89 3.510 0.462 2.439 - 3TET O5 90 3.504 0.545 2.529 - 3TET C46 91 3.636 0.452 2.366 - 3TET C47 92 3.752 0.509 2.420 - 3TET C48 93 3.869 0.505 2.344 - 3TET C49 94 3.882 0.448 2.218 - 3TET C50 95 4.010 0.455 2.141 - 3TET C51 96 4.059 0.347 2.063 - 3TET C52 97 4.179 0.361 1.991 - 3TET C53 98 4.260 0.478 2.000 - 3TET O6 99 4.385 0.498 1.945 - 3TET C54 100 4.446 0.378 1.886 - 3TET C55 101 4.210 0.587 2.074 - 3TET C56 102 4.092 0.575 2.141 - 3TET C57 103 3.994 0.217 2.050 - 3TET C58 104 3.964 0.171 1.923 - 3TET C59 105 3.885 0.057 1.905 - 3TET C60 106 3.843 -0.012 2.020 - 3TET C61 107 3.881 0.031 2.148 - 3TET C62 108 3.949 0.151 2.165 - 3TET C63 109 3.851 -0.055 2.270 - 3TET N3 110 3.841 0.024 2.398 - 3TET C64 111 3.953 -0.161 2.286 - 3TET C65 112 3.766 0.389 2.166 - 3TET C66 113 3.646 0.387 2.238 - 3TET H39 114 3.758 0.549 2.521 - 3TET H40 115 3.951 0.560 2.390 - 3TET H41 116 4.222 0.277 1.937 - 3TET H42 117 4.435 0.283 1.939 - 3TET H43 118 4.551 0.393 1.862 - 3TET H44 119 4.405 0.362 1.787 - 3TET H45 120 4.272 0.672 2.095 - 3TET H46 121 4.048 0.656 2.197 - 3TET H47 122 3.992 0.233 1.838 - 3TET H48 123 3.860 0.031 1.803 - 3TET H49 124 3.781 -0.100 2.007 - 3TET H50 125 3.977 0.187 2.263 - 3TET H51 126 3.754 -0.103 2.252 - 3TET H52 127 3.896 -0.005 2.479 - 3TET H53 128 3.986 -0.189 2.185 - 3TET H54 129 3.917 -0.244 2.346 - 3TET H55 130 4.034 -0.116 2.345 - 3TET H56 131 3.761 0.341 2.069 - 3TET H57 132 3.559 0.342 2.192 - 4TET C67 133 3.738 0.107 2.438 - 4TET O7 134 3.647 0.124 2.364 - 4TET C68 135 3.749 0.170 2.572 - 4TET C69 136 3.633 0.216 2.628 - 4TET C70 137 3.627 0.272 2.756 - 4TET C71 138 3.745 0.295 2.829 - 4TET C72 139 3.730 0.364 2.958 - 4TET C73 140 3.781 0.324 3.087 - 4TET C74 141 3.752 0.409 3.188 - 4TET C75 142 3.680 0.528 3.189 - 4TET O8 143 3.665 0.594 3.307 - 4TET C76 144 3.610 0.719 3.308 - 4TET C77 145 3.639 0.567 3.062 - 4TET C78 146 3.664 0.488 2.948 - 4TET C79 147 3.868 0.196 3.106 - 4TET C80 148 3.982 0.192 3.189 - 4TET C81 149 4.053 0.078 3.211 - 4TET C82 150 4.018 -0.041 3.146 - 4TET C83 151 3.910 -0.046 3.051 - 4TET C84 152 3.830 0.069 3.045 - 4TET C85 153 3.879 -0.174 2.978 - 4TET N4 154 3.885 -0.136 2.832 - 4TET C86 155 3.753 -0.238 3.023 - 4TET C87 156 3.860 0.249 2.774 - 4TET C88 157 3.866 0.190 2.643 - 4TET H58 158 3.543 0.200 2.573 - 4TET H59 159 3.533 0.306 2.798 - 4TET H60 160 3.799 0.388 3.284 - 4TET H61 161 3.568 0.746 3.406 - 4TET H62 162 3.519 0.719 3.247 - 4TET H63 163 3.684 0.793 3.276 - 4TET H64 164 3.585 0.662 3.060 - 4TET H65 165 3.641 0.523 2.848 - 4TET H66 166 4.018 0.281 3.240 - 4TET H67 167 4.130 0.064 3.286 - 4TET H68 168 4.080 -0.129 3.157 - 4TET H69 169 3.740 0.066 2.984 - 4TET H70 170 3.959 -0.240 3.012 - 4TET H71 171 3.828 -0.058 2.801 - 4TET H72 172 3.669 -0.168 3.019 - 4TET H73 173 3.766 -0.287 3.120 - 4TET H74 174 3.735 -0.320 2.951 - 4TET H75 175 3.952 0.261 2.830 - 4TET H76 176 3.954 0.147 2.600 - 5CAP C89 177 3.954 0.869 1.946 - 5CAP O9 178 3.927 0.990 2.022 - 5CAP H77 179 3.930 0.884 1.841 - 5CAP H78 180 3.897 0.784 1.983 - 5CAP H79 181 4.060 0.845 1.958 - 6CAP C90 182 4.153 -0.359 2.552 - 6CAP C91 183 4.175 -0.303 2.694 - 6CAP C92 184 4.263 -0.179 2.693 - 6CAP C93 185 4.263 -0.412 2.768 - 6CAP O10 186 4.058 -0.288 2.776 - 6CAP C94 187 3.979 -0.184 2.744 - 6CAP O11 188 3.953 -0.135 2.635 - 6CAP H80 189 4.108 -0.280 2.490 - 6CAP H81 190 4.092 -0.448 2.535 - 6CAP H82 191 4.247 -0.375 2.498 - 6CAP H83 192 4.269 -0.137 2.795 - 6CAP H84 193 4.235 -0.093 2.631 - 6CAP H85 194 4.361 -0.207 2.655 - 6CAP H86 195 4.359 -0.425 2.717 - 6CAP H87 196 4.279 -0.374 2.869 - 6CAP H88 197 4.212 -0.508 2.774 - 4.36542 4.36542 4.36542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154000.0 - 197 - 1TET C1 1 3.651 0.862 1.983 - 1TET O1 2 3.747 0.840 1.912 - 1TET C2 3 3.650 0.985 2.062 - 1TET C3 4 3.755 1.080 2.051 - 1TET C4 5 3.741 1.205 2.119 - 1TET C5 6 3.628 1.233 2.200 - 1TET C6 7 3.620 1.352 2.286 - 1TET C7 8 3.729 1.421 2.340 - 1TET C8 9 3.707 1.546 2.405 - 1TET C9 10 3.585 1.612 2.405 - 1TET O2 11 3.584 1.733 2.467 - 1TET C10 12 3.456 1.803 2.475 - 1TET C11 13 3.482 1.539 2.348 - 1TET C12 14 3.497 1.418 2.288 - 1TET C13 15 3.861 1.356 2.351 - 1TET C14 16 3.979 1.422 2.303 - 1TET C15 17 4.099 1.347 2.307 - 1TET C16 18 4.105 1.219 2.362 - 1TET C17 19 3.992 1.157 2.415 - 1TET C18 20 3.865 1.232 2.401 - 1TET C19 21 4.004 1.020 2.482 - 1TET N1 22 3.876 0.948 2.469 - 1TET C20 23 4.029 1.043 2.635 - 1TET C21 24 3.527 1.137 2.211 - 1TET C22 25 3.537 1.015 2.142 - 1TET H1 26 3.839 1.063 1.985 - 1TET H2 27 3.822 1.275 2.099 - 1TET H3 28 3.794 1.593 2.448 - 1TET H4 29 3.419 1.831 2.375 - 1TET H5 30 3.452 1.894 2.535 - 1TET H6 31 3.378 1.739 2.514 - 1TET H7 32 3.381 1.579 2.343 - 1TET H8 33 3.409 1.372 2.243 - 1TET H9 34 3.976 1.521 2.259 - 1TET H10 35 4.191 1.396 2.280 - 1TET H11 36 4.199 1.166 2.360 - 1TET H12 37 3.777 1.178 2.432 - 1TET H13 38 4.086 0.964 2.436 - 1TET H14 39 3.822 0.951 2.556 - 1TET H15 40 3.956 1.114 2.675 - 1TET H16 41 4.128 1.085 2.651 - 1TET H17 42 4.015 0.954 2.697 - 1TET H18 43 3.440 1.144 2.275 - 1TET H19 44 3.450 0.951 2.144 - 2TET C23 45 3.863 0.844 2.381 - 2TET O3 46 3.947 0.815 2.296 - 2TET C24 47 3.737 0.778 2.366 - 2TET C25 48 3.728 0.645 2.311 - 2TET C26 49 3.605 0.575 2.301 - 2TET C27 50 3.485 0.642 2.350 - 2TET C28 51 3.360 0.558 2.343 - 2TET C29 52 3.264 0.555 2.448 - 2TET C30 53 3.148 0.479 2.430 - 2TET C31 54 3.124 0.415 2.309 - 2TET O4 55 3.006 0.341 2.310 - 2TET C32 56 3.002 0.225 2.219 - 2TET C33 57 3.216 0.425 2.205 - 2TET C34 58 3.329 0.493 2.222 - 2TET C35 59 3.284 0.620 2.578 - 2TET C36 60 3.178 0.696 2.637 - 2TET C37 61 3.206 0.752 2.766 - 2TET C38 62 3.331 0.736 2.831 - 2TET C39 63 3.432 0.660 2.777 - 2TET C40 64 3.410 0.604 2.648 - 2TET C41 65 3.566 0.647 2.851 - 2TET N2 66 3.672 0.590 2.776 - 2TET C42 67 3.541 0.543 2.964 - 2TET C43 68 3.492 0.769 2.397 - 2TET C44 69 3.616 0.830 2.410 - 2TET H20 70 3.824 0.602 2.285 - 2TET H21 71 3.605 0.476 2.257 - 2TET H22 72 3.079 0.474 2.514 - 2TET H23 73 2.990 0.260 2.116 - 2TET H24 74 2.925 0.155 2.252 - 2TET H25 75 3.095 0.169 2.219 - 2TET H26 76 3.207 0.372 2.112 - 2TET H27 77 3.407 0.489 2.146 - 2TET H28 78 3.083 0.697 2.585 - 2TET H29 79 3.136 0.814 2.822 - 2TET H30 80 3.339 0.785 2.929 - 2TET H31 81 3.488 0.534 2.615 - 2TET H32 82 3.583 0.747 2.892 - 2TET H33 83 3.687 0.490 2.783 - 2TET H34 84 3.634 0.524 3.017 - 2TET H35 85 3.502 0.445 2.935 - 2TET H36 86 3.469 0.574 3.040 - 2TET H37 87 3.410 0.828 2.437 - 2TET H38 88 3.619 0.927 2.460 - 3TET C45 89 3.759 0.660 2.696 - 3TET O5 90 3.761 0.781 2.699 - 3TET C46 91 3.874 0.595 2.631 - 3TET C47 92 4.005 0.651 2.628 - 3TET C48 93 4.116 0.591 2.560 - 3TET C49 94 4.105 0.464 2.505 - 3TET C50 95 4.215 0.386 2.442 - 3TET C51 96 4.204 0.342 2.308 - 3TET C52 97 4.299 0.254 2.258 - 3TET C53 98 4.397 0.196 2.343 - 3TET O6 99 4.487 0.099 2.314 - 3TET C54 100 4.461 0.026 2.193 - 3TET C55 101 4.417 0.255 2.470 - 3TET C56 102 4.327 0.348 2.517 - 3TET C57 103 4.086 0.376 2.222 - 3TET C58 104 4.076 0.511 2.178 - 3TET C59 105 3.974 0.541 2.088 - 3TET C60 106 3.888 0.444 2.042 - 3TET C61 107 3.895 0.310 2.085 - 3TET C62 108 4.006 0.274 2.167 - 3TET C63 109 3.794 0.209 2.041 - 3TET N3 110 3.737 0.174 2.168 - 3TET C64 111 3.865 0.093 1.970 - 3TET C65 112 3.975 0.411 2.502 - 3TET C66 113 3.864 0.472 2.557 - 3TET H39 114 4.023 0.745 2.681 - 3TET H40 115 4.215 0.636 2.565 - 3TET H41 116 4.291 0.214 2.157 - 3TET H42 117 4.533 -0.055 2.175 - 3TET H43 118 4.466 0.098 2.111 - 3TET H44 119 4.362 -0.018 2.181 - 3TET H45 120 4.495 0.215 2.535 - 3TET H46 121 4.331 0.390 2.617 - 3TET H47 122 4.149 0.584 2.209 - 3TET H48 123 3.969 0.643 2.053 - 3TET H49 124 3.807 0.473 1.977 - 3TET H50 125 4.028 0.176 2.208 - 3TET H51 126 3.723 0.253 1.971 - 3TET H52 127 3.791 0.117 2.233 - 3TET H53 128 3.799 0.020 1.922 - 3TET H54 129 3.925 0.039 2.044 - 3TET H55 130 3.926 0.140 1.893 - 3TET H56 131 3.975 0.315 2.451 - 3TET H57 132 3.764 0.435 2.535 - 4TET C67 133 3.612 0.221 2.209 - 4TET O7 134 3.544 0.282 2.125 - 4TET C68 135 3.561 0.210 2.349 - 4TET C69 136 3.424 0.205 2.380 - 4TET C70 137 3.381 0.201 2.514 - 4TET C71 138 3.468 0.202 2.623 - 4TET C72 139 3.414 0.191 2.762 - 4TET C73 140 3.470 0.109 2.859 - 4TET C74 141 3.423 0.129 2.986 - 4TET C75 142 3.317 0.211 3.019 - 4TET O8 143 3.273 0.220 3.151 - 4TET C76 144 3.174 0.315 3.195 - 4TET C77 145 3.255 0.285 2.918 - 4TET C78 146 3.305 0.272 2.789 - 4TET C79 147 3.579 0.008 2.838 - 4TET C80 148 3.689 -0.003 2.927 - 4TET C81 149 3.790 -0.096 2.900 - 4TET C82 150 3.790 -0.167 2.780 - 4TET C83 151 3.674 -0.158 2.691 - 4TET C84 152 3.575 -0.068 2.725 - 4TET C85 153 3.665 -0.244 2.570 - 4TET N4 154 3.695 -0.165 2.456 - 4TET C86 155 3.524 -0.307 2.552 - 4TET C87 156 3.610 0.202 2.595 - 4TET C88 157 3.655 0.206 2.456 - 4TET H58 158 3.343 0.199 2.307 - 4TET H59 159 3.276 0.202 2.540 - 4TET H60 160 3.460 0.073 3.072 - 4TET H61 161 3.199 0.417 3.164 - 4TET H62 162 3.166 0.311 3.305 - 4TET H63 163 3.074 0.285 3.160 - 4TET H64 164 3.175 0.357 2.930 - 4TET H65 165 3.258 0.334 2.715 - 4TET H66 166 3.696 0.052 3.022 - 4TET H67 167 3.865 -0.111 2.978 - 4TET H68 168 3.878 -0.229 2.761 - 4TET H69 169 3.495 -0.055 2.654 - 4TET H70 170 3.736 -0.326 2.584 - 4TET H71 171 3.623 -0.095 2.437 - 4TET H72 172 3.501 -0.374 2.636 - 4TET H73 173 3.521 -0.369 2.462 - 4TET H74 174 3.442 -0.234 2.543 - 4TET H75 175 3.679 0.203 2.677 - 4TET H76 176 3.763 0.202 2.442 - 5CAP C89 177 3.535 0.667 1.918 - 5CAP O9 178 3.534 0.794 1.983 - 5CAP H77 179 3.603 0.602 1.973 - 5CAP H78 180 3.565 0.666 1.813 - 5CAP H79 181 3.436 0.619 1.924 - 6CAP C90 182 4.107 -0.162 2.323 - 6CAP C91 183 4.069 -0.134 2.465 - 6CAP C92 184 4.102 0.010 2.500 - 6CAP C93 185 4.154 -0.226 2.555 - 6CAP O10 186 3.934 -0.182 2.492 - 6CAP C94 187 3.824 -0.124 2.426 - 6CAP O11 188 3.828 -0.027 2.348 - 6CAP H80 189 4.215 -0.157 2.305 - 6CAP H81 190 4.057 -0.090 2.259 - 6CAP H82 191 4.069 -0.259 2.290 - 6CAP H83 192 4.034 0.078 2.449 - 6CAP H84 193 4.201 0.045 2.473 - 6CAP H85 194 4.106 0.028 2.608 - 6CAP H86 195 4.260 -0.204 2.545 - 6CAP H87 196 4.129 -0.218 2.661 - 6CAP H88 197 4.134 -0.328 2.521 - 4.36288 4.36288 4.36288 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158000.0 - 197 - 1TET C1 1 3.660 1.611 2.410 - 1TET O1 2 3.658 1.707 2.488 - 1TET C2 3 3.776 1.522 2.425 - 1TET C3 4 3.773 1.385 2.382 - 1TET C4 5 3.890 1.304 2.393 - 1TET C5 6 4.006 1.356 2.443 - 1TET C6 7 4.127 1.271 2.463 - 1TET C7 8 4.114 1.140 2.525 - 1TET C8 9 4.232 1.060 2.533 - 1TET C9 10 4.354 1.103 2.488 - 1TET O2 11 4.462 1.014 2.498 - 1TET C10 12 4.590 1.071 2.542 - 1TET C11 13 4.365 1.221 2.424 - 1TET C12 14 4.251 1.306 2.409 - 1TET C13 15 3.988 1.088 2.584 - 1TET C14 16 3.917 1.161 2.671 - 1TET C15 17 3.811 1.099 2.741 - 1TET C16 18 3.784 0.966 2.727 - 1TET C17 19 3.858 0.887 2.642 - 1TET C18 20 3.960 0.952 2.568 - 1TET C19 21 3.823 0.742 2.617 - 1TET N1 22 3.697 0.725 2.548 - 1TET C20 23 3.825 0.667 2.752 - 1TET C21 24 4.013 1.485 2.488 - 1TET C22 25 3.898 1.566 2.489 - 1TET H1 26 3.689 1.355 2.321 - 1TET H2 27 3.888 1.200 2.360 - 1TET H3 28 4.231 0.965 2.586 - 1TET H4 29 4.582 1.140 2.628 - 1TET H5 30 4.642 1.122 2.460 - 1TET H6 31 4.657 0.996 2.585 - 1TET H7 32 4.460 1.259 2.393 - 1TET H8 33 4.274 1.401 2.363 - 1TET H9 34 3.922 1.265 2.700 - 1TET H10 35 3.753 1.159 2.811 - 1TET H11 36 3.710 0.912 2.786 - 1TET H12 37 4.017 0.895 2.495 - 1TET H13 38 3.896 0.690 2.554 - 1TET H14 39 3.617 0.684 2.598 - 1TET H15 40 3.842 0.559 2.743 - 1TET H16 41 3.742 0.694 2.818 - 1TET H17 42 3.911 0.704 2.807 - 1TET H18 43 4.105 1.527 2.526 - 1TET H19 44 3.900 1.670 2.524 - 2TET C23 45 3.676 0.732 2.412 - 2TET O3 46 3.765 0.756 2.338 - 2TET C24 47 3.543 0.724 2.347 - 2TET C25 48 3.433 0.759 2.414 - 2TET C26 49 3.306 0.756 2.364 - 2TET C27 50 3.287 0.712 2.230 - 2TET C28 51 3.156 0.702 2.164 - 2TET C29 52 3.057 0.625 2.228 - 2TET C30 53 2.937 0.615 2.159 - 2TET C31 54 2.907 0.683 2.039 - 2TET O4 55 2.779 0.667 1.982 - 2TET C32 56 2.712 0.792 1.956 - 2TET C33 57 3.006 0.759 1.986 - 2TET C34 58 3.129 0.771 2.047 - 2TET C35 59 3.066 0.546 2.350 - 2TET C36 60 2.980 0.570 2.456 - 2TET C37 61 2.990 0.492 2.570 - 2TET C38 62 3.085 0.386 2.584 - 2TET C39 63 3.174 0.366 2.477 - 2TET C40 64 3.165 0.450 2.367 - 2TET C41 65 3.286 0.263 2.491 - 2TET N2 66 3.397 0.271 2.401 - 2TET C42 67 3.223 0.129 2.471 - 2TET C43 68 3.400 0.677 2.154 - 2TET C44 69 3.525 0.682 2.217 - 2TET H20 70 3.441 0.806 2.511 - 2TET H21 71 3.228 0.787 2.432 - 2TET H22 72 2.869 0.539 2.194 - 2TET H23 73 2.608 0.773 1.927 - 2TET H24 74 2.760 0.841 1.870 - 2TET H25 75 2.715 0.854 2.045 - 2TET H26 76 2.994 0.805 1.888 - 2TET H27 77 3.213 0.831 2.015 - 2TET H28 78 2.910 0.653 2.462 - 2TET H29 79 2.920 0.514 2.650 - 2TET H30 80 3.094 0.337 2.680 - 2TET H31 81 3.231 0.448 2.281 - 2TET H32 82 3.321 0.270 2.594 - 2TET H33 83 3.394 0.212 2.317 - 2TET H34 84 3.292 0.044 2.476 - 2TET H35 85 3.180 0.124 2.371 - 2TET H36 86 3.144 0.114 2.545 - 2TET H37 87 3.402 0.629 2.058 - 2TET H38 88 3.610 0.648 2.158 - 3TET C45 89 3.503 0.355 2.424 - 3TET O5 90 3.508 0.433 2.521 - 3TET C46 91 3.619 0.359 2.322 - 3TET C47 92 3.743 0.418 2.357 - 3TET C48 93 3.844 0.429 2.264 - 3TET C49 94 3.832 0.378 2.137 - 3TET C50 95 3.941 0.398 2.039 - 3TET C51 96 3.996 0.299 1.950 - 3TET C52 97 4.080 0.333 1.847 - 3TET C53 98 4.116 0.464 1.825 - 3TET O6 99 4.186 0.499 1.710 - 3TET C54 100 4.287 0.596 1.730 - 3TET C55 101 4.076 0.559 1.919 - 3TET C56 102 3.986 0.531 2.020 - 3TET C57 103 3.958 0.153 1.963 - 3TET C58 104 3.922 0.079 1.851 - 3TET C59 105 3.885 -0.055 1.869 - 3TET C60 106 3.893 -0.120 1.990 - 3TET C61 107 3.942 -0.053 2.101 - 3TET C62 108 3.960 0.088 2.083 - 3TET C63 109 3.974 -0.115 2.236 - 3TET N3 110 3.885 -0.074 2.344 - 3TET C64 111 4.118 -0.084 2.282 - 3TET C65 112 3.713 0.312 2.104 - 3TET C66 113 3.608 0.299 2.195 - 3TET H39 114 3.756 0.452 2.460 - 3TET H40 115 3.923 0.496 2.296 - 3TET H41 116 4.113 0.256 1.778 - 3TET H42 117 4.256 0.701 1.745 - 3TET H43 118 4.359 0.587 1.649 - 3TET H44 119 4.352 0.569 1.814 - 3TET H45 120 4.106 0.663 1.920 - 3TET H46 121 3.939 0.613 2.074 - 3TET H47 122 3.921 0.120 1.749 - 3TET H48 123 3.854 -0.117 1.785 - 3TET H49 124 3.876 -0.227 1.998 - 3TET H50 125 3.993 0.147 2.169 - 3TET H51 126 3.958 -0.223 2.230 - 3TET H52 127 3.922 -0.006 2.410 - 3TET H53 128 4.151 -0.166 2.345 - 3TET H54 129 4.113 0.009 2.339 - 3TET H55 130 4.186 -0.071 2.198 - 3TET H56 131 3.703 0.275 2.003 - 3TET H57 132 3.516 0.247 2.167 - 4TET C67 133 3.766 -0.140 2.373 - 4TET O7 134 3.720 -0.222 2.294 - 4TET C68 135 3.676 -0.086 2.476 - 4TET C69 136 3.572 -0.172 2.526 - 4TET C70 137 3.489 -0.122 2.628 - 4TET C71 138 3.499 0.009 2.681 - 4TET C72 139 3.418 0.052 2.795 - 4TET C73 140 3.451 0.142 2.906 - 4TET C74 141 3.358 0.178 3.004 - 4TET C75 142 3.222 0.126 2.990 - 4TET O8 143 3.117 0.144 3.081 - 4TET C76 144 3.156 0.166 3.214 - 4TET C77 145 3.193 0.036 2.894 - 4TET C78 146 3.285 0.007 2.794 - 4TET C79 147 3.582 0.197 2.923 - 4TET C80 148 3.605 0.332 2.963 - 4TET C81 149 3.739 0.381 2.981 - 4TET C82 150 3.854 0.294 2.968 - 4TET C83 151 3.829 0.160 2.933 - 4TET C84 152 3.701 0.111 2.918 - 4TET C85 153 3.948 0.063 2.934 - 4TET N4 154 3.962 0.019 2.802 - 4TET C86 155 3.944 -0.059 3.026 - 4TET C87 156 3.594 0.089 2.621 - 4TET C88 157 3.685 0.045 2.525 - 4TET H58 158 3.562 -0.271 2.483 - 4TET H59 159 3.426 -0.193 2.680 - 4TET H60 160 3.392 0.241 3.084 - 4TET H61 161 3.064 0.163 3.273 - 4TET H62 162 3.201 0.267 3.214 - 4TET H63 163 3.233 0.099 3.254 - 4TET H64 164 3.091 -0.000 2.884 - 4TET H65 165 3.254 -0.056 2.712 - 4TET H66 166 3.522 0.400 2.959 - 4TET H67 167 3.752 0.488 2.996 - 4TET H68 168 3.952 0.331 2.994 - 4TET H69 169 3.695 0.006 2.891 - 4TET H70 170 4.034 0.124 2.963 - 4TET H71 171 3.913 -0.067 2.778 - 4TET H72 172 3.849 -0.112 3.028 - 4TET H73 173 3.965 -0.028 3.129 - 4TET H74 174 4.016 -0.130 2.986 - 4TET H75 175 3.610 0.188 2.661 - 4TET H76 176 3.760 0.119 2.496 - 5CAP C89 177 3.449 1.663 2.325 - 5CAP O9 178 3.555 1.566 2.340 - 5CAP H77 179 3.363 1.611 2.284 - 5CAP H78 180 3.491 1.732 2.251 - 5CAP H79 181 3.426 1.719 2.417 - 6CAP C90 182 4.200 0.395 2.663 - 6CAP C91 183 4.149 0.269 2.609 - 6CAP C92 184 4.266 0.172 2.588 - 6CAP C93 185 4.073 0.306 2.478 - 6CAP O10 186 4.056 0.212 2.710 - 6CAP C94 187 4.007 0.088 2.694 - 6CAP O11 188 4.010 0.019 2.592 - 6CAP H80 189 4.242 0.386 2.765 - 6CAP H81 190 4.117 0.467 2.670 - 6CAP H82 191 4.274 0.438 2.595 - 6CAP H83 192 4.257 0.127 2.489 - 6CAP H84 193 4.269 0.079 2.647 - 6CAP H85 194 4.359 0.228 2.600 - 6CAP H86 195 3.978 0.352 2.507 - 6CAP H87 196 4.125 0.379 2.417 - 6CAP H88 197 4.054 0.218 2.415 - 4.36945 4.36945 4.36945 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162000.0 - 197 - 1TET C1 1 3.294 1.183 2.962 - 1TET O1 2 3.288 1.247 3.070 - 1TET C2 3 3.381 1.240 2.860 - 1TET C3 4 3.389 1.176 2.732 - 1TET C4 5 3.465 1.236 2.631 - 1TET C5 6 3.529 1.362 2.645 - 1TET C6 7 3.601 1.422 2.538 - 1TET C7 8 3.720 1.363 2.491 - 1TET C8 9 3.778 1.422 2.385 - 1TET C9 10 3.727 1.542 2.320 - 1TET O2 11 3.803 1.596 2.217 - 1TET C10 12 3.769 1.728 2.171 - 1TET C11 13 3.608 1.593 2.371 - 1TET C12 14 3.545 1.531 2.478 - 1TET C13 15 3.779 1.237 2.540 - 1TET C14 16 3.824 1.223 2.669 - 1TET C15 17 3.876 1.096 2.709 - 1TET C16 18 3.890 0.990 2.625 - 1TET C17 19 3.871 1.007 2.487 - 1TET C18 20 3.814 1.129 2.455 - 1TET C19 21 3.901 0.913 2.381 - 1TET N1 22 3.768 0.866 2.334 - 1TET C20 23 3.978 0.788 2.427 - 1TET C21 24 3.511 1.429 2.768 - 1TET C22 25 3.436 1.366 2.872 - 1TET H1 26 3.332 1.088 2.705 - 1TET H2 27 3.465 1.177 2.540 - 1TET H3 28 3.868 1.376 2.345 - 1TET H4 29 3.833 1.762 2.089 - 1TET H5 30 3.789 1.797 2.254 - 1TET H6 31 3.664 1.738 2.144 - 1TET H7 32 3.560 1.683 2.333 - 1TET H8 33 3.456 1.574 2.523 - 1TET H9 34 3.812 1.307 2.738 - 1TET H10 35 3.903 1.080 2.813 - 1TET H11 36 3.924 0.893 2.660 - 1TET H12 37 3.793 1.137 2.350 - 1TET H13 38 3.959 0.965 2.304 - 1TET H14 39 3.688 0.887 2.393 - 1TET H15 40 3.932 0.724 2.503 - 1TET H16 41 4.080 0.809 2.460 - 1TET H17 42 3.982 0.711 2.348 - 1TET H18 43 3.547 1.531 2.779 - 1TET H19 44 3.425 1.426 2.962 - 2TET C23 45 3.753 0.798 2.216 - 2TET O3 46 3.849 0.781 2.142 - 2TET C24 47 3.617 0.753 2.168 - 2TET C25 48 3.505 0.814 2.212 - 2TET C26 49 3.381 0.774 2.162 - 2TET C27 50 3.371 0.664 2.068 - 2TET C28 51 3.233 0.628 2.020 - 2TET C29 52 3.124 0.610 2.106 - 2TET C30 53 3.002 0.579 2.048 - 2TET C31 54 2.982 0.579 1.913 - 2TET O4 55 2.855 0.542 1.865 - 2TET C32 56 2.838 0.524 1.723 - 2TET C33 57 3.088 0.604 1.833 - 2TET C34 58 3.213 0.623 1.882 - 2TET C35 59 3.128 0.609 2.255 - 2TET C36 60 3.048 0.704 2.324 - 2TET C37 61 3.044 0.707 2.468 - 2TET C38 62 3.132 0.626 2.532 - 2TET C39 63 3.219 0.536 2.467 - 2TET C40 64 3.210 0.526 2.333 - 2TET C41 65 3.316 0.451 2.549 - 2TET N2 66 3.421 0.397 2.461 - 2TET C42 67 3.244 0.332 2.610 - 2TET C43 68 3.481 0.600 2.026 - 2TET C44 69 3.607 0.644 2.071 - 2TET H20 70 3.509 0.901 2.277 - 2TET H21 71 3.283 0.809 2.195 - 2TET H22 72 2.916 0.578 2.115 - 2TET H23 73 2.736 0.495 1.696 - 2TET H24 74 2.909 0.452 1.682 - 2TET H25 75 2.849 0.619 1.671 - 2TET H26 76 3.067 0.617 1.727 - 2TET H27 77 3.302 0.635 1.822 - 2TET H28 78 2.993 0.773 2.262 - 2TET H29 79 2.988 0.777 2.530 - 2TET H30 80 3.141 0.638 2.640 - 2TET H31 81 3.272 0.459 2.272 - 2TET H32 82 3.359 0.515 2.627 - 2TET H33 83 3.415 0.296 2.445 - 2TET H34 84 3.205 0.259 2.538 - 2TET H35 85 3.149 0.364 2.654 - 2TET H36 86 3.308 0.280 2.683 - 2TET H37 87 3.459 0.525 1.951 - 2TET H38 88 3.694 0.590 2.038 - 3TET C45 89 3.541 0.464 2.431 - 3TET O5 90 3.556 0.571 2.482 - 3TET C46 91 3.643 0.416 2.338 - 3TET C47 92 3.775 0.456 2.349 - 3TET C48 93 3.871 0.410 2.261 - 3TET C49 94 3.832 0.322 2.157 - 3TET C50 95 3.935 0.270 2.056 - 3TET C51 96 3.942 0.136 1.995 - 3TET C52 97 4.044 0.102 1.904 - 3TET C53 98 4.134 0.202 1.867 - 3TET O6 99 4.236 0.169 1.776 - 3TET C54 100 4.365 0.231 1.786 - 3TET C55 101 4.136 0.329 1.928 - 3TET C56 102 4.035 0.360 2.025 - 3TET C57 103 3.846 0.031 2.024 - 3TET C58 104 3.777 -0.031 1.919 - 3TET C59 105 3.677 -0.123 1.940 - 3TET C60 106 3.643 -0.158 2.065 - 3TET C61 107 3.705 -0.094 2.176 - 3TET C62 108 3.814 -0.013 2.150 - 3TET C63 109 3.670 -0.134 2.315 - 3TET N3 110 3.724 -0.040 2.421 - 3TET C64 111 3.717 -0.266 2.368 - 3TET C65 112 3.696 0.284 2.145 - 3TET C66 113 3.605 0.334 2.232 - 3TET H39 114 3.799 0.520 2.435 - 3TET H40 115 3.972 0.450 2.272 - 3TET H41 116 4.062 0.007 1.854 - 3TET H42 117 4.373 0.334 1.748 - 3TET H43 118 4.438 0.176 1.726 - 3TET H44 119 4.397 0.229 1.891 - 3TET H45 120 4.205 0.410 1.908 - 3TET H46 121 4.035 0.460 2.069 - 3TET H47 122 3.810 -0.015 1.817 - 3TET H48 123 3.630 -0.176 1.857 - 3TET H49 124 3.562 -0.227 2.087 - 3TET H50 125 3.878 0.026 2.228 - 3TET H51 126 3.560 -0.137 2.322 - 3TET H52 127 3.824 -0.041 2.439 - 3TET H53 128 3.682 -0.351 2.308 - 3TET H54 129 3.670 -0.295 2.462 - 3TET H55 130 3.825 -0.273 2.373 - 3TET H56 131 3.659 0.234 2.057 - 3TET H57 132 3.500 0.308 2.215 - 4TET C67 133 3.656 0.056 2.483 - 4TET O7 134 3.539 0.061 2.464 - 4TET C68 135 3.716 0.155 2.570 - 4TET C69 136 3.635 0.229 2.661 - 4TET C70 137 3.701 0.335 2.732 - 4TET C71 138 3.836 0.357 2.728 - 4TET C72 139 3.900 0.459 2.817 - 4TET C73 140 4.011 0.431 2.909 - 4TET C74 141 4.060 0.540 2.984 - 4TET C75 142 4.011 0.669 2.981 - 4TET O8 143 4.069 0.762 3.062 - 4TET C76 144 3.969 0.855 3.115 - 4TET C77 145 3.908 0.694 2.886 - 4TET C78 146 3.855 0.591 2.811 - 4TET C79 147 4.080 0.302 2.928 - 4TET C80 148 4.218 0.292 2.939 - 4TET C81 149 4.284 0.166 2.948 - 4TET C82 150 4.210 0.046 2.942 - 4TET C83 151 4.078 0.056 2.923 - 4TET C84 152 4.008 0.179 2.916 - 4TET C85 153 3.996 -0.069 2.896 - 4TET N4 154 3.971 -0.047 2.754 - 4TET C86 155 3.865 -0.080 2.978 - 4TET C87 156 3.905 0.289 2.632 - 4TET C88 157 3.846 0.192 2.552 - 4TET H58 158 3.530 0.210 2.679 - 4TET H59 159 3.641 0.390 2.803 - 4TET H60 160 4.141 0.527 3.055 - 4TET H61 161 3.994 0.899 3.212 - 4TET H62 162 3.871 0.806 3.124 - 4TET H63 163 3.949 0.935 3.044 - 4TET H64 164 3.873 0.796 2.870 - 4TET H65 165 3.782 0.616 2.735 - 4TET H66 166 4.276 0.382 2.919 - 4TET H67 167 4.393 0.164 2.945 - 4TET H68 168 4.251 -0.054 2.939 - 4TET H69 169 3.900 0.171 2.900 - 4TET H70 170 4.055 -0.161 2.908 - 4TET H71 171 3.930 0.042 2.723 - 4TET H72 172 3.888 -0.062 3.083 - 4TET H73 173 3.827 -0.181 2.959 - 4TET H74 174 3.787 -0.012 2.944 - 4TET H75 175 4.009 0.322 2.624 - 4TET H76 176 3.902 0.149 2.469 - 5CAP C89 177 3.176 1.003 3.052 - 5CAP O9 178 3.240 1.067 2.937 - 5CAP H77 179 3.086 1.060 3.073 - 5CAP H78 180 3.245 0.981 3.134 - 5CAP H79 181 3.146 0.900 3.025 - 6CAP C90 182 4.290 -0.172 2.570 - 6CAP C91 183 4.189 -0.285 2.602 - 6CAP C92 184 4.262 -0.395 2.686 - 6CAP C93 185 4.144 -0.341 2.471 - 6CAP O10 186 4.076 -0.246 2.679 - 6CAP C94 187 4.008 -0.131 2.653 - 6CAP O11 188 3.990 -0.077 2.548 - 6CAP H80 189 4.251 -0.103 2.495 - 6CAP H81 190 4.388 -0.210 2.539 - 6CAP H82 191 4.304 -0.113 2.661 - 6CAP H83 192 4.187 -0.449 2.746 - 6CAP H84 193 4.332 -0.347 2.755 - 6CAP H85 194 4.314 -0.468 2.624 - 6CAP H86 195 4.087 -0.432 2.494 - 6CAP H87 196 4.085 -0.265 2.419 - 6CAP H88 197 4.231 -0.367 2.411 - 4.35275 4.35275 4.35275 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166000.0 - 197 - 1TET C1 1 3.714 1.031 2.013 - 1TET O1 2 3.605 0.991 1.980 - 1TET C2 3 3.727 1.104 2.139 - 1TET C3 4 3.609 1.125 2.218 - 1TET C4 5 3.614 1.194 2.337 - 1TET C5 6 3.732 1.251 2.378 - 1TET C6 7 3.740 1.334 2.496 - 1TET C7 8 3.848 1.320 2.589 - 1TET C8 9 3.849 1.412 2.696 - 1TET C9 10 3.757 1.516 2.703 - 1TET O2 11 3.776 1.593 2.817 - 1TET C10 12 3.667 1.611 2.908 - 1TET C11 13 3.652 1.522 2.612 - 1TET C12 14 3.641 1.432 2.507 - 1TET C13 15 3.950 1.206 2.583 - 1TET C14 16 4.084 1.241 2.600 - 1TET C15 17 4.175 1.138 2.610 - 1TET C16 18 4.138 1.000 2.597 - 1TET C17 19 4.001 0.967 2.581 - 1TET C18 20 3.903 1.073 2.575 - 1TET C19 21 3.970 0.818 2.578 - 1TET N1 22 3.840 0.793 2.510 - 1TET C20 23 3.952 0.759 2.719 - 1TET C21 24 3.850 1.223 2.303 - 1TET C22 25 3.852 1.145 2.188 - 1TET H1 26 3.510 1.089 2.192 - 1TET H2 27 3.524 1.215 2.393 - 1TET H3 28 3.937 1.412 2.760 - 1TET H4 29 3.589 1.682 2.883 - 1TET H5 30 3.698 1.647 3.006 - 1TET H6 31 3.625 1.513 2.934 - 1TET H7 32 3.580 1.604 2.621 - 1TET H8 33 3.569 1.440 2.427 - 1TET H9 34 4.121 1.342 2.609 - 1TET H10 35 4.279 1.159 2.633 - 1TET H11 36 4.210 0.918 2.591 - 1TET H12 37 3.797 1.052 2.564 - 1TET H13 38 4.054 0.768 2.528 - 1TET H14 39 3.760 0.817 2.569 - 1TET H15 40 3.860 0.790 2.767 - 1TET H16 41 4.042 0.774 2.781 - 1TET H17 42 3.952 0.651 2.698 - 1TET H18 43 3.944 1.259 2.343 - 1TET H19 44 3.948 1.120 2.141 - 2TET C23 45 3.828 0.757 2.375 - 2TET O3 46 3.928 0.735 2.311 - 2TET C24 47 3.691 0.742 2.319 - 2TET C25 48 3.574 0.786 2.379 - 2TET C26 49 3.448 0.781 2.317 - 2TET C27 50 3.438 0.723 2.185 - 2TET C28 51 3.314 0.714 2.109 - 2TET C29 52 3.182 0.682 2.155 - 2TET C30 53 3.069 0.695 2.073 - 2TET C31 54 3.076 0.757 1.946 - 2TET O4 55 2.952 0.772 1.894 - 2TET C32 56 2.939 0.770 1.750 - 2TET C33 57 3.193 0.795 1.902 - 2TET C34 58 3.316 0.769 1.981 - 2TET C35 59 3.155 0.618 2.291 - 2TET C36 60 3.047 0.658 2.376 - 2TET C37 61 3.036 0.605 2.507 - 2TET C38 62 3.121 0.508 2.551 - 2TET C39 63 3.227 0.460 2.471 - 2TET C40 64 3.247 0.522 2.344 - 2TET C41 65 3.318 0.357 2.530 - 2TET N2 66 3.437 0.343 2.456 - 2TET C42 67 3.242 0.223 2.516 - 2TET C43 68 3.557 0.683 2.125 - 2TET C44 69 3.679 0.694 2.187 - 2TET H20 70 3.578 0.839 2.473 - 2TET H21 71 3.362 0.816 2.372 - 2TET H22 72 2.968 0.663 2.098 - 2TET H23 73 2.943 0.667 1.712 - 2TET H24 74 3.021 0.829 1.711 - 2TET H25 75 2.839 0.804 1.722 - 2TET H26 76 3.200 0.850 1.808 - 2TET H27 77 3.411 0.803 1.939 - 2TET H28 78 2.984 0.741 2.344 - 2TET H29 79 2.965 0.652 2.574 - 2TET H30 80 3.116 0.471 2.653 - 2TET H31 81 3.326 0.498 2.275 - 2TET H32 82 3.338 0.378 2.635 - 2TET H33 83 3.444 0.273 2.382 - 2TET H34 84 3.300 0.144 2.565 - 2TET H35 85 3.227 0.195 2.411 - 2TET H36 86 3.147 0.232 2.569 - 2TET H37 87 3.553 0.661 2.018 - 2TET H38 88 3.764 0.667 2.126 - 3TET C45 89 3.552 0.420 2.469 - 3TET O5 90 3.557 0.508 2.556 - 3TET C46 91 3.667 0.398 2.385 - 3TET C47 92 3.792 0.441 2.415 - 3TET C48 93 3.900 0.425 2.331 - 3TET C49 94 3.895 0.363 2.206 - 3TET C50 95 4.013 0.345 2.117 - 3TET C51 96 4.045 0.228 2.048 - 3TET C52 97 4.151 0.229 1.958 - 3TET C53 98 4.230 0.345 1.937 - 3TET O6 99 4.323 0.333 1.843 - 3TET C54 100 4.367 0.444 1.771 - 3TET C55 101 4.197 0.459 2.012 - 3TET C56 102 4.093 0.461 2.105 - 3TET C57 103 3.968 0.106 2.047 - 3TET C58 104 3.892 0.073 1.932 - 3TET C59 105 3.803 -0.038 1.930 - 3TET C60 106 3.795 -0.116 2.047 - 3TET C61 107 3.863 -0.086 2.163 - 3TET C62 108 3.945 0.031 2.168 - 3TET C63 109 3.842 -0.177 2.285 - 3TET N3 110 3.779 -0.103 2.388 - 3TET C64 111 3.980 -0.225 2.339 - 3TET C65 112 3.763 0.316 2.176 - 3TET C66 113 3.652 0.323 2.262 - 3TET H39 114 3.801 0.488 2.512 - 3TET H40 115 3.990 0.468 2.374 - 3TET H41 116 4.178 0.140 1.902 - 3TET H42 117 4.391 0.530 1.833 - 3TET H43 118 4.286 0.476 1.705 - 3TET H44 119 4.460 0.420 1.720 - 3TET H45 120 4.262 0.546 2.010 - 3TET H46 121 4.075 0.551 2.162 - 3TET H47 122 3.902 0.134 1.843 - 3TET H48 123 3.747 -0.070 1.841 - 3TET H49 124 3.739 -0.209 2.052 - 3TET H50 125 3.995 0.065 2.258 - 3TET H51 126 3.781 -0.264 2.258 - 3TET H52 127 3.841 -0.058 2.456 - 3TET H53 128 4.049 -0.139 2.331 - 3TET H54 129 4.016 -0.303 2.271 - 3TET H55 130 3.979 -0.260 2.442 - 3TET H56 131 3.744 0.274 2.077 - 3TET H57 132 3.558 0.284 2.224 - 4TET C67 133 3.656 -0.124 2.434 - 4TET O7 134 3.587 -0.212 2.379 - 4TET C68 135 3.598 -0.048 2.543 - 4TET C69 136 3.498 -0.115 2.623 - 4TET C70 137 3.451 -0.042 2.730 - 4TET C71 138 3.487 0.092 2.755 - 4TET C72 139 3.422 0.161 2.869 - 4TET C73 140 3.498 0.237 2.956 - 4TET C74 141 3.425 0.316 3.042 - 4TET C75 142 3.282 0.323 3.052 - 4TET O8 143 3.223 0.402 3.148 - 4TET C76 144 3.272 0.391 3.286 - 4TET C77 145 3.208 0.260 2.959 - 4TET C78 146 3.283 0.175 2.864 - 4TET C79 147 3.645 0.243 2.959 - 4TET C80 148 3.712 0.364 2.954 - 4TET C81 149 3.849 0.375 2.945 - 4TET C82 150 3.929 0.253 2.951 - 4TET C83 151 3.864 0.127 2.961 - 4TET C84 152 3.722 0.128 2.972 - 4TET C85 153 3.945 -0.006 2.958 - 4TET N4 154 3.934 -0.064 2.823 - 4TET C86 155 3.901 -0.111 3.061 - 4TET C87 156 3.588 0.151 2.676 - 4TET C88 157 3.641 0.081 2.572 - 4TET H58 158 3.464 -0.213 2.591 - 4TET H59 159 3.374 -0.093 2.787 - 4TET H60 160 3.479 0.364 3.123 - 4TET H61 161 3.347 0.311 3.288 - 4TET H62 162 3.190 0.365 3.354 - 4TET H63 163 3.308 0.489 3.318 - 4TET H64 164 3.100 0.263 2.947 - 4TET H65 165 3.228 0.123 2.787 - 4TET H66 166 3.655 0.456 2.943 - 4TET H67 167 3.894 0.474 2.946 - 4TET H68 168 4.038 0.258 2.959 - 4TET H69 169 3.662 0.038 2.976 - 4TET H70 170 4.052 0.014 2.972 - 4TET H71 171 3.855 -0.124 2.800 - 4TET H72 172 3.799 -0.142 3.036 - 4TET H73 173 3.916 -0.078 3.164 - 4TET H74 174 3.962 -0.201 3.055 - 4TET H75 175 3.622 0.252 2.695 - 4TET H76 176 3.712 0.128 2.506 - 5CAP C89 177 3.799 0.964 1.809 - 5CAP O9 178 3.827 1.013 1.935 - 5CAP H77 179 3.768 0.859 1.807 - 5CAP H78 180 3.884 0.970 1.742 - 5CAP H79 181 3.718 1.017 1.757 - 6CAP C90 182 4.092 0.274 2.585 - 6CAP C91 183 4.172 0.153 2.643 - 6CAP C92 184 4.297 0.211 2.720 - 6CAP C93 185 4.215 0.061 2.521 - 6CAP O10 186 4.094 0.087 2.743 - 6CAP C94 187 3.993 -0.003 2.715 - 6CAP O11 188 3.944 -0.024 2.610 - 6CAP H80 189 3.985 0.250 2.581 - 6CAP H81 190 4.113 0.294 2.479 - 6CAP H82 191 4.102 0.370 2.638 - 6CAP H83 192 4.376 0.135 2.724 - 6CAP H84 193 4.262 0.234 2.821 - 6CAP H85 194 4.342 0.296 2.668 - 6CAP H86 195 4.143 0.070 2.440 - 6CAP H87 196 4.313 0.096 2.487 - 6CAP H88 197 4.212 -0.046 2.546 - 4.36264 4.36264 4.36264 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170000.0 - 197 - 1TET C1 1 3.930 1.308 3.095 - 1TET O1 2 3.942 1.400 3.175 - 1TET C2 3 3.896 1.343 2.950 - 1TET C3 4 3.848 1.473 2.921 - 1TET C4 5 3.829 1.506 2.784 - 1TET C5 6 3.855 1.415 2.679 - 1TET C6 7 3.825 1.455 2.535 - 1TET C7 8 3.760 1.376 2.437 - 1TET C8 9 3.744 1.423 2.302 - 1TET C9 10 3.790 1.556 2.270 - 1TET O2 11 3.778 1.613 2.146 - 1TET C10 12 3.643 1.587 2.095 - 1TET C11 13 3.854 1.625 2.367 - 1TET C12 14 3.876 1.577 2.494 - 1TET C13 15 3.705 1.246 2.471 - 1TET C14 16 3.628 1.232 2.587 - 1TET C15 17 3.589 1.100 2.624 - 1TET C16 18 3.631 0.991 2.549 - 1TET C17 19 3.710 1.005 2.438 - 1TET C18 20 3.745 1.131 2.395 - 1TET C19 21 3.748 0.883 2.364 - 1TET N1 22 3.623 0.811 2.320 - 1TET C20 23 3.837 0.802 2.460 - 1TET C21 24 3.901 1.285 2.713 - 1TET C22 25 3.918 1.255 2.846 - 1TET H1 26 3.842 1.549 2.998 - 1TET H2 27 3.798 1.608 2.764 - 1TET H3 28 3.699 1.357 2.229 - 1TET H4 29 3.642 1.488 2.048 - 1TET H5 30 3.621 1.663 2.019 - 1TET H6 31 3.565 1.587 2.172 - 1TET H7 32 3.893 1.721 2.335 - 1TET H8 33 3.931 1.639 2.564 - 1TET H9 34 3.596 1.308 2.657 - 1TET H10 35 3.536 1.092 2.719 - 1TET H11 36 3.595 0.895 2.582 - 1TET H12 37 3.808 1.133 2.307 - 1TET H13 38 3.808 0.918 2.280 - 1TET H14 39 3.545 0.797 2.384 - 1TET H15 40 3.780 0.775 2.550 - 1TET H16 41 3.931 0.854 2.480 - 1TET H17 42 3.865 0.712 2.403 - 1TET H18 43 3.925 1.217 2.632 - 1TET H19 44 3.964 1.158 2.868 - 2TET C23 45 3.610 0.753 2.198 - 2TET O3 46 3.712 0.753 2.126 - 2TET C24 47 3.479 0.699 2.157 - 2TET C25 48 3.477 0.622 2.039 - 2TET C26 49 3.356 0.573 1.988 - 2TET C27 50 3.235 0.609 2.050 - 2TET C28 51 3.103 0.577 1.998 - 2TET C29 52 2.994 0.512 2.074 - 2TET C30 53 2.866 0.492 2.013 - 2TET C31 54 2.850 0.522 1.874 - 2TET O4 55 2.723 0.498 1.827 - 2TET C32 56 2.677 0.553 1.702 - 2TET C33 57 2.952 0.584 1.800 - 2TET C34 58 3.077 0.602 1.859 - 2TET C35 59 3.013 0.468 2.214 - 2TET C36 60 2.917 0.494 2.308 - 2TET C37 61 2.932 0.442 2.442 - 2TET C38 62 3.044 0.379 2.477 - 2TET C39 63 3.142 0.351 2.381 - 2TET C40 64 3.125 0.397 2.252 - 2TET C41 65 3.261 0.271 2.416 - 2TET N2 66 3.383 0.300 2.342 - 2TET C42 67 3.220 0.126 2.384 - 2TET C43 68 3.238 0.687 2.167 - 2TET C44 69 3.358 0.724 2.223 - 2TET H20 70 3.569 0.603 1.985 - 2TET H21 71 3.347 0.516 1.896 - 2TET H22 72 2.785 0.448 2.070 - 2TET H23 73 2.691 0.660 1.690 - 2TET H24 74 2.571 0.534 1.685 - 2TET H25 75 2.734 0.496 1.627 - 2TET H26 76 2.927 0.614 1.699 - 2TET H27 77 3.159 0.657 1.814 - 2TET H28 78 2.830 0.555 2.287 - 2TET H29 79 2.858 0.448 2.521 - 2TET H30 80 3.062 0.345 2.577 - 2TET H31 81 3.201 0.368 2.180 - 2TET H32 82 3.287 0.279 2.521 - 2TET H33 83 3.435 0.216 2.315 - 2TET H34 84 3.152 0.087 2.461 - 2TET H35 85 3.302 0.053 2.380 - 2TET H36 86 3.164 0.130 2.291 - 2TET H37 87 3.147 0.706 2.223 - 2TET H38 88 3.359 0.778 2.316 - 3TET C45 89 3.472 0.409 2.354 - 3TET O5 90 3.443 0.502 2.429 - 3TET C46 91 3.606 0.396 2.292 - 3TET C47 92 3.618 0.335 2.168 - 3TET C48 93 3.740 0.322 2.107 - 3TET C49 94 3.859 0.372 2.161 - 3TET C50 95 3.997 0.371 2.093 - 3TET C51 96 4.042 0.259 2.016 - 3TET C52 97 4.169 0.267 1.954 - 3TET C53 98 4.241 0.384 1.965 - 3TET O6 99 4.362 0.412 1.901 - 3TET C54 100 4.457 0.316 1.851 - 3TET C55 101 4.203 0.486 2.055 - 3TET C56 102 4.084 0.482 2.117 - 3TET C57 103 3.969 0.129 2.002 - 3TET C58 104 3.941 0.071 1.880 - 3TET C59 105 3.857 -0.046 1.868 - 3TET C60 106 3.811 -0.106 1.988 - 3TET C61 107 3.841 -0.051 2.114 - 3TET C62 108 3.917 0.067 2.117 - 3TET C63 109 3.783 -0.111 2.237 - 3TET N3 110 3.778 -0.021 2.351 - 3TET C64 111 3.861 -0.234 2.270 - 3TET C65 112 3.847 0.425 2.295 - 3TET C66 113 3.723 0.444 2.356 - 3TET H39 114 3.529 0.302 2.117 - 3TET H40 115 3.734 0.274 2.009 - 3TET H41 116 4.207 0.183 1.895 - 3TET H42 117 4.484 0.237 1.923 - 3TET H43 118 4.549 0.366 1.821 - 3TET H44 119 4.423 0.259 1.765 - 3TET H45 120 4.268 0.572 2.073 - 3TET H46 121 4.059 0.573 2.168 - 3TET H47 122 3.979 0.117 1.790 - 3TET H48 123 3.827 -0.076 1.769 - 3TET H49 124 3.749 -0.194 1.978 - 3TET H50 125 3.938 0.119 2.211 - 3TET H51 126 3.682 -0.143 2.210 - 3TET H52 127 3.868 -0.013 2.398 - 3TET H53 128 3.963 -0.203 2.295 - 3TET H54 129 3.858 -0.296 2.181 - 3TET H55 130 3.825 -0.299 2.351 - 3TET H56 131 3.936 0.471 2.338 - 3TET H57 132 3.725 0.495 2.452 - 4TET C67 133 3.683 0.057 2.401 - 4TET O7 134 3.570 0.044 2.348 - 4TET C68 135 3.699 0.141 2.518 - 4TET C69 136 3.593 0.195 2.596 - 4TET C70 137 3.613 0.285 2.698 - 4TET C71 138 3.741 0.318 2.737 - 4TET C72 139 3.753 0.414 2.848 - 4TET C73 140 3.841 0.400 2.960 - 4TET C74 141 3.832 0.499 3.064 - 4TET C75 142 3.755 0.617 3.051 - 4TET O8 143 3.778 0.719 3.140 - 4TET C76 144 3.762 0.857 3.104 - 4TET C77 145 3.674 0.627 2.935 - 4TET C78 146 3.667 0.522 2.841 - 4TET C79 147 3.924 0.287 2.987 - 4TET C80 148 4.062 0.288 3.018 - 4TET C81 149 4.139 0.171 3.032 - 4TET C82 150 4.080 0.047 3.021 - 4TET C83 151 3.945 0.038 2.980 - 4TET C84 152 3.871 0.157 2.965 - 4TET C85 153 3.889 -0.101 2.952 - 4TET N4 154 3.844 -0.111 2.814 - 4TET C86 155 3.773 -0.126 3.044 - 4TET C87 156 3.851 0.260 2.669 - 4TET C88 157 3.825 0.182 2.559 - 4TET H58 158 3.492 0.161 2.572 - 4TET H59 159 3.532 0.337 2.747 - 4TET H60 160 3.897 0.489 3.151 - 4TET H61 161 3.778 0.880 2.998 - 4TET H62 162 3.838 0.917 3.155 - 4TET H63 163 3.662 0.894 3.131 - 4TET H64 164 3.620 0.716 2.905 - 4TET H65 165 3.604 0.539 2.755 - 4TET H66 166 4.117 0.382 3.029 - 4TET H67 167 4.246 0.177 3.052 - 4TET H68 168 4.141 -0.042 3.035 - 4TET H69 169 3.767 0.147 2.940 - 4TET H70 170 3.958 -0.181 2.982 - 4TET H71 171 3.756 -0.069 2.786 - 4TET H72 172 3.741 -0.230 3.028 - 4TET H73 173 3.692 -0.057 3.021 - 4TET H74 174 3.796 -0.120 3.150 - 4TET H75 175 3.956 0.280 2.687 - 4TET H76 176 3.906 0.135 2.505 - 5CAP C89 177 4.006 1.151 3.251 - 5CAP O9 178 3.960 1.182 3.117 - 5CAP H77 179 3.930 1.183 3.324 - 5CAP H78 180 4.100 1.195 3.284 - 5CAP H79 181 4.020 1.044 3.267 - 6CAP C90 182 4.167 -0.262 2.538 - 6CAP C91 183 4.172 -0.172 2.663 - 6CAP C92 184 4.190 -0.022 2.609 - 6CAP C93 185 4.290 -0.214 2.754 - 6CAP O10 186 4.055 -0.180 2.754 - 6CAP C94 187 3.933 -0.144 2.712 - 6CAP O11 188 3.894 -0.138 2.597 - 6CAP H80 189 4.176 -0.367 2.564 - 6CAP H81 190 4.252 -0.246 2.470 - 6CAP H82 191 4.080 -0.239 2.476 - 6CAP H83 192 4.281 -0.004 2.552 - 6CAP H84 193 4.200 0.043 2.696 - 6CAP H85 194 4.101 0.014 2.555 - 6CAP H86 195 4.287 -0.322 2.774 - 6CAP H87 196 4.382 -0.185 2.702 - 6CAP H88 197 4.296 -0.164 2.850 - 4.35584 4.35584 4.35584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172000.0 - 197 - 1TET C1 1 3.649 1.071 2.037 - 1TET O1 2 3.757 1.035 1.986 - 1TET C2 3 3.656 1.126 2.171 - 1TET C3 4 3.539 1.155 2.252 - 1TET C4 5 3.551 1.208 2.382 - 1TET C5 6 3.681 1.234 2.434 - 1TET C6 7 3.690 1.294 2.563 - 1TET C7 8 3.777 1.244 2.662 - 1TET C8 9 3.795 1.322 2.779 - 1TET C9 10 3.731 1.446 2.802 - 1TET O2 11 3.753 1.520 2.912 - 1TET C10 12 3.835 1.470 3.025 - 1TET C11 13 3.638 1.494 2.705 - 1TET C12 14 3.616 1.417 2.586 - 1TET C13 15 3.852 1.125 2.637 - 1TET C14 16 3.992 1.125 2.638 - 1TET C15 17 4.067 1.015 2.619 - 1TET C16 18 4.004 0.893 2.591 - 1TET C17 19 3.865 0.881 2.597 - 1TET C18 20 3.789 0.998 2.622 - 1TET C19 21 3.797 0.747 2.565 - 1TET N1 22 3.685 0.763 2.479 - 1TET C20 23 3.755 0.682 2.695 - 1TET C21 24 3.794 1.218 2.354 - 1TET C22 25 3.780 1.166 2.227 - 1TET H1 26 3.442 1.153 2.202 - 1TET H2 27 3.460 1.243 2.430 - 1TET H3 28 3.855 1.277 2.856 - 1TET H4 29 3.844 1.538 3.110 - 1TET H5 30 3.935 1.447 2.988 - 1TET H6 31 3.782 1.380 3.062 - 1TET H7 32 3.587 1.589 2.719 - 1TET H8 33 3.542 1.454 2.516 - 1TET H9 34 4.039 1.219 2.661 - 1TET H10 35 4.174 1.012 2.628 - 1TET H11 36 4.068 0.811 2.557 - 1TET H12 37 3.682 0.997 2.614 - 1TET H13 38 3.864 0.678 2.514 - 1TET H14 39 3.595 0.728 2.511 - 1TET H15 40 3.844 0.649 2.750 - 1TET H16 41 3.700 0.589 2.674 - 1TET H17 42 3.698 0.743 2.764 - 1TET H18 43 3.892 1.247 2.389 - 1TET H19 44 3.872 1.146 2.172 - 2TET C23 45 3.701 0.763 2.337 - 2TET O3 46 3.814 0.742 2.286 - 2TET C24 47 3.582 0.756 2.257 - 2TET C25 48 3.584 0.687 2.134 - 2TET C26 49 3.468 0.677 2.059 - 2TET C27 50 3.346 0.735 2.106 - 2TET C28 51 3.225 0.727 2.023 - 2TET C29 52 3.096 0.704 2.079 - 2TET C30 53 2.980 0.723 1.997 - 2TET C31 54 2.987 0.760 1.865 - 2TET O4 55 2.876 0.776 1.790 - 2TET C32 56 2.868 0.701 1.665 - 2TET C33 57 3.120 0.775 1.807 - 2TET C34 58 3.233 0.761 1.886 - 2TET C35 59 3.081 0.637 2.206 - 2TET C36 60 2.982 0.678 2.293 - 2TET C37 61 2.956 0.611 2.417 - 2TET C38 62 3.036 0.500 2.445 - 2TET C39 63 3.137 0.458 2.362 - 2TET C40 64 3.158 0.525 2.242 - 2TET C41 65 3.205 0.327 2.398 - 2TET N2 66 3.336 0.306 2.339 - 2TET C42 67 3.134 0.202 2.354 - 2TET C43 68 3.348 0.799 2.232 - 2TET C44 69 3.463 0.814 2.302 - 2TET H20 70 3.677 0.637 2.109 - 2TET H21 71 3.483 0.623 1.966 - 2TET H22 72 2.880 0.709 2.037 - 2TET H23 73 2.892 0.763 1.579 - 2TET H24 74 2.763 0.671 1.653 - 2TET H25 75 2.932 0.613 1.675 - 2TET H26 76 3.138 0.819 1.710 - 2TET H27 77 3.326 0.793 1.841 - 2TET H28 78 2.926 0.767 2.264 - 2TET H29 79 2.878 0.649 2.482 - 2TET H30 80 3.010 0.431 2.523 - 2TET H31 81 3.232 0.489 2.171 - 2TET H32 82 3.209 0.324 2.508 - 2TET H33 83 3.348 0.233 2.268 - 2TET H34 84 3.029 0.226 2.376 - 2TET H35 85 3.175 0.110 2.394 - 2TET H36 86 3.144 0.196 2.245 - 2TET H37 87 3.256 0.846 2.266 - 2TET H38 88 3.452 0.860 2.399 - 3TET C45 89 3.454 0.382 2.367 - 3TET O5 90 3.441 0.470 2.458 - 3TET C46 91 3.579 0.374 2.296 - 3TET C47 92 3.697 0.415 2.349 - 3TET C48 93 3.814 0.415 2.279 - 3TET C49 94 3.818 0.366 2.149 - 3TET C50 95 3.950 0.375 2.077 - 3TET C51 96 4.016 0.258 2.029 - 3TET C52 97 4.143 0.282 1.965 - 3TET C53 98 4.204 0.407 1.960 - 3TET O6 99 4.324 0.412 1.896 - 3TET C54 100 4.391 0.536 1.877 - 3TET C55 101 4.146 0.509 2.026 - 3TET C56 102 4.016 0.497 2.087 - 3TET C57 103 3.967 0.113 2.046 - 3TET C58 104 3.959 0.030 1.935 - 3TET C59 105 3.908 -0.098 1.944 - 3TET C60 106 3.871 -0.142 2.067 - 3TET C61 107 3.872 -0.062 2.181 - 3TET C62 108 3.923 0.068 2.171 - 3TET C63 109 3.817 -0.121 2.307 - 3TET N3 110 3.798 -0.025 2.410 - 3TET C64 111 3.923 -0.232 2.344 - 3TET C65 112 3.700 0.322 2.087 - 3TET C66 113 3.581 0.336 2.163 - 3TET H39 114 3.693 0.452 2.451 - 3TET H40 115 3.896 0.460 2.334 - 3TET H41 116 4.204 0.206 1.918 - 3TET H42 117 4.409 0.580 1.977 - 3TET H43 118 4.322 0.599 1.819 - 3TET H44 119 4.489 0.535 1.830 - 3TET H45 120 4.203 0.601 2.038 - 3TET H46 121 3.959 0.581 2.126 - 3TET H47 122 3.989 0.073 1.840 - 3TET H48 123 3.906 -0.159 1.854 - 3TET H49 124 3.832 -0.243 2.068 - 3TET H50 125 3.931 0.133 2.258 - 3TET H51 126 3.722 -0.172 2.288 - 3TET H52 127 3.867 -0.027 2.485 - 3TET H53 128 4.023 -0.187 2.352 - 3TET H54 129 3.935 -0.310 2.268 - 3TET H55 130 3.901 -0.279 2.441 - 3TET H56 131 3.690 0.297 1.982 - 3TET H57 132 3.486 0.330 2.110 - 4TET C67 133 3.682 0.054 2.438 - 4TET O7 134 3.582 0.034 2.368 - 4TET C68 135 3.676 0.143 2.556 - 4TET C69 136 3.548 0.174 2.616 - 4TET C70 137 3.547 0.265 2.732 - 4TET C71 138 3.663 0.324 2.779 - 4TET C72 139 3.658 0.415 2.885 - 4TET C73 140 3.749 0.417 2.994 - 4TET C74 141 3.741 0.514 3.096 - 4TET C75 142 3.638 0.606 3.101 - 4TET O8 143 3.617 0.698 3.200 - 4TET C76 144 3.712 0.717 3.305 - 4TET C77 145 3.543 0.603 2.997 - 4TET C78 146 3.551 0.507 2.895 - 4TET C79 147 3.865 0.326 3.010 - 4TET C80 148 3.992 0.371 3.035 - 4TET C81 149 4.104 0.274 3.049 - 4TET C82 150 4.083 0.137 3.030 - 4TET C83 151 3.953 0.097 3.004 - 4TET C84 152 3.847 0.186 2.994 - 4TET C85 153 3.937 -0.052 2.972 - 4TET N4 154 3.927 -0.048 2.826 - 4TET C86 155 3.810 -0.116 3.036 - 4TET C87 156 3.783 0.288 2.714 - 4TET C88 157 3.787 0.204 2.606 - 4TET H58 158 3.454 0.141 2.573 - 4TET H59 159 3.452 0.300 2.774 - 4TET H60 160 3.812 0.501 3.176 - 4TET H61 161 3.815 0.705 3.268 - 4TET H62 162 3.685 0.636 3.374 - 4TET H63 163 3.695 0.809 3.362 - 4TET H64 164 3.465 0.677 3.012 - 4TET H65 165 3.475 0.511 2.817 - 4TET H66 166 4.009 0.477 3.050 - 4TET H67 167 4.203 0.312 3.068 - 4TET H68 168 4.163 0.065 3.026 - 4TET H69 169 3.747 0.157 2.962 - 4TET H70 170 4.024 -0.111 3.006 - 4TET H71 171 3.851 0.007 2.786 - 4TET H72 172 3.817 -0.103 3.144 - 4TET H73 173 3.796 -0.220 3.006 - 4TET H74 174 3.720 -0.057 3.011 - 4TET H75 175 3.879 0.321 2.752 - 4TET H76 176 3.880 0.189 2.554 - 5CAP C89 177 3.519 0.999 1.853 - 5CAP O9 178 3.528 1.074 1.974 - 5CAP H77 179 3.568 0.902 1.860 - 5CAP H78 180 3.570 1.053 1.772 - 5CAP H79 181 3.413 0.985 1.831 - 6CAP C90 182 4.245 -0.214 2.580 - 6CAP C91 183 4.262 -0.126 2.707 - 6CAP C92 184 4.322 0.008 2.675 - 6CAP C93 185 4.359 -0.207 2.798 - 6CAP O10 186 4.138 -0.127 2.788 - 6CAP C94 187 4.031 -0.058 2.742 - 6CAP O11 188 4.000 -0.035 2.626 - 6CAP H80 189 4.194 -0.156 2.503 - 6CAP H81 190 4.180 -0.299 2.606 - 6CAP H82 191 4.335 -0.246 2.526 - 6CAP H83 192 4.339 0.067 2.765 - 6CAP H84 193 4.257 0.061 2.604 - 6CAP H85 194 4.419 0.004 2.625 - 6CAP H86 195 4.465 -0.177 2.798 - 6CAP H87 196 4.337 -0.180 2.902 - 6CAP H88 197 4.343 -0.314 2.782 - 4.36568 4.36568 4.36568 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182000.0 - 197 - 1TET C1 1 3.564 1.092 2.075 - 1TET O1 2 3.454 1.058 2.029 - 1TET C2 3 3.576 1.138 2.212 - 1TET C3 4 3.474 1.117 2.302 - 1TET C4 5 3.491 1.161 2.432 - 1TET C5 6 3.611 1.218 2.476 - 1TET C6 7 3.622 1.264 2.619 - 1TET C7 8 3.739 1.240 2.692 - 1TET C8 9 3.758 1.305 2.820 - 1TET C9 10 3.656 1.385 2.878 - 1TET O2 11 3.679 1.449 2.999 - 1TET C10 12 3.604 1.569 3.023 - 1TET C11 13 3.535 1.398 2.806 - 1TET C12 14 3.518 1.334 2.682 - 1TET C13 15 3.844 1.153 2.642 - 1TET C14 16 3.978 1.198 2.637 - 1TET C15 17 4.080 1.105 2.607 - 1TET C16 18 4.050 0.973 2.573 - 1TET C17 19 3.916 0.927 2.561 - 1TET C18 20 3.818 1.025 2.612 - 1TET C19 21 3.892 0.779 2.536 - 1TET N1 22 3.771 0.764 2.460 - 1TET C20 23 3.878 0.701 2.670 - 1TET C21 24 3.712 1.233 2.382 - 1TET C22 25 3.696 1.200 2.249 - 1TET H1 26 3.382 1.063 2.276 - 1TET H2 27 3.406 1.149 2.497 - 1TET H3 28 3.846 1.292 2.882 - 1TET H4 29 3.658 1.614 3.108 - 1TET H5 30 3.497 1.557 3.038 - 1TET H6 31 3.619 1.639 2.940 - 1TET H7 32 3.455 1.457 2.848 - 1TET H8 33 3.421 1.347 2.635 - 1TET H9 34 3.994 1.301 2.668 - 1TET H10 35 4.186 1.123 2.620 - 1TET H11 36 4.135 0.916 2.539 - 1TET H12 37 3.713 1.000 2.622 - 1TET H13 38 3.979 0.741 2.482 - 1TET H14 39 3.688 0.742 2.515 - 1TET H15 40 3.853 0.597 2.645 - 1TET H16 41 3.796 0.738 2.732 - 1TET H17 42 3.968 0.701 2.732 - 1TET H18 43 3.805 1.280 2.413 - 1TET H19 44 3.779 1.223 2.184 - 2TET C23 45 3.760 0.751 2.322 - 2TET O3 46 3.870 0.754 2.264 - 2TET C24 47 3.636 0.745 2.244 - 2TET C25 48 3.637 0.693 2.116 - 2TET C26 49 3.518 0.681 2.034 - 2TET C27 50 3.397 0.717 2.086 - 2TET C28 51 3.272 0.706 2.005 - 2TET C29 52 3.145 0.671 2.060 - 2TET C30 53 3.035 0.667 1.974 - 2TET C31 54 3.042 0.703 1.838 - 2TET O4 55 2.933 0.678 1.757 - 2TET C32 56 2.910 0.778 1.658 - 2TET C33 57 3.165 0.734 1.784 - 2TET C34 58 3.278 0.738 1.863 - 2TET C35 59 3.119 0.622 2.197 - 2TET C36 60 3.011 0.672 2.272 - 2TET C37 61 2.982 0.626 2.412 - 2TET C38 62 3.064 0.520 2.459 - 2TET C39 63 3.180 0.478 2.390 - 2TET C40 64 3.199 0.526 2.264 - 2TET C41 65 3.256 0.363 2.438 - 2TET N2 66 3.386 0.343 2.374 - 2TET C42 67 3.178 0.230 2.423 - 2TET C43 68 3.391 0.772 2.219 - 2TET C44 69 3.508 0.786 2.293 - 2TET H20 70 3.732 0.662 2.072 - 2TET H21 71 3.518 0.637 1.935 - 2TET H22 72 2.935 0.637 2.006 - 2TET H23 73 2.978 0.761 1.574 - 2TET H24 74 2.922 0.879 1.696 - 2TET H25 75 2.810 0.762 1.617 - 2TET H26 76 3.173 0.761 1.678 - 2TET H27 77 3.361 0.787 1.816 - 2TET H28 78 2.944 0.747 2.229 - 2TET H29 79 2.900 0.660 2.473 - 2TET H30 80 3.039 0.476 2.554 - 2TET H31 81 3.279 0.493 2.199 - 2TET H32 82 3.269 0.375 2.546 - 2TET H33 83 3.396 0.268 2.305 - 2TET H34 84 3.234 0.139 2.447 - 2TET H35 85 3.140 0.227 2.320 - 2TET H36 86 3.097 0.229 2.496 - 2TET H37 87 3.297 0.810 2.258 - 2TET H38 88 3.494 0.832 2.390 - 3TET C45 89 3.499 0.416 2.408 - 3TET O5 90 3.490 0.500 2.495 - 3TET C46 91 3.621 0.398 2.326 - 3TET C47 92 3.749 0.425 2.383 - 3TET C48 93 3.868 0.417 2.305 - 3TET C49 94 3.863 0.380 2.166 - 3TET C50 95 3.986 0.367 2.085 - 3TET C51 96 4.025 0.251 2.011 - 3TET C52 97 4.135 0.263 1.933 - 3TET C53 98 4.212 0.378 1.922 - 3TET O6 99 4.327 0.389 1.845 - 3TET C54 100 4.351 0.290 1.738 - 3TET C55 101 4.178 0.482 2.003 - 3TET C56 102 4.068 0.476 2.079 - 3TET C57 103 3.948 0.122 2.023 - 3TET C58 104 3.920 0.041 1.912 - 3TET C59 105 3.843 -0.076 1.926 - 3TET C60 106 3.809 -0.119 2.053 - 3TET C61 107 3.842 -0.053 2.166 - 3TET C62 108 3.909 0.068 2.147 - 3TET C63 109 3.798 -0.123 2.300 - 3TET N3 110 3.780 -0.021 2.403 - 3TET C64 111 3.913 -0.216 2.345 - 3TET C65 112 3.733 0.339 2.118 - 3TET C66 113 3.619 0.349 2.192 - 3TET H39 114 3.755 0.471 2.481 - 3TET H40 115 3.964 0.447 2.345 - 3TET H41 116 4.167 0.174 1.879 - 3TET H42 117 4.256 0.251 1.703 - 3TET H43 118 4.411 0.207 1.775 - 3TET H44 119 4.402 0.331 1.650 - 3TET H45 120 4.233 0.575 1.999 - 3TET H46 121 4.048 0.572 2.126 - 3TET H47 122 3.945 0.079 1.813 - 3TET H48 123 3.825 -0.135 1.836 - 3TET H49 124 3.752 -0.209 2.069 - 3TET H50 125 3.940 0.123 2.236 - 3TET H51 126 3.704 -0.182 2.296 - 3TET H52 127 3.866 -0.001 2.455 - 3TET H53 128 3.949 -0.284 2.267 - 3TET H54 129 3.891 -0.269 2.438 - 3TET H55 130 3.999 -0.153 2.370 - 3TET H56 131 3.722 0.296 2.018 - 3TET H57 132 3.525 0.330 2.143 - 4TET C67 133 3.664 0.024 2.457 - 4TET O7 134 3.562 -0.012 2.408 - 4TET C68 135 3.665 0.124 2.568 - 4TET C69 136 3.544 0.144 2.639 - 4TET C70 137 3.546 0.236 2.741 - 4TET C71 138 3.656 0.322 2.770 - 4TET C72 139 3.640 0.420 2.879 - 4TET C73 140 3.732 0.440 2.989 - 4TET C74 141 3.710 0.540 3.080 - 4TET C75 142 3.593 0.613 3.081 - 4TET O8 143 3.553 0.708 3.172 - 4TET C76 144 3.648 0.749 3.273 - 4TET C77 145 3.505 0.597 2.975 - 4TET C78 146 3.527 0.508 2.874 - 4TET C79 147 3.849 0.347 3.007 - 4TET C80 148 3.970 0.412 3.039 - 4TET C81 149 4.087 0.342 3.053 - 4TET C82 150 4.086 0.206 3.037 - 4TET C83 151 3.969 0.141 3.011 - 4TET C84 152 3.851 0.209 2.990 - 4TET C85 153 3.971 0.000 2.978 - 4TET N4 154 3.942 -0.016 2.838 - 4TET C86 155 3.866 -0.071 3.055 - 4TET C87 156 3.773 0.292 2.695 - 4TET C88 157 3.775 0.204 2.591 - 4TET H58 158 3.460 0.080 2.610 - 4TET H59 159 3.464 0.244 2.811 - 4TET H60 160 3.787 0.547 3.156 - 4TET H61 161 3.704 0.666 3.317 - 4TET H62 162 3.583 0.789 3.352 - 4TET H63 163 3.717 0.826 3.237 - 4TET H64 164 3.420 0.664 2.976 - 4TET H65 165 3.464 0.506 2.786 - 4TET H66 166 3.972 0.520 3.055 - 4TET H67 167 4.182 0.392 3.075 - 4TET H68 168 4.176 0.147 3.049 - 4TET H69 169 3.764 0.155 2.955 - 4TET H70 170 4.068 -0.046 3.005 - 4TET H71 171 3.876 0.053 2.802 - 4TET H72 172 3.863 -0.179 3.041 - 4TET H73 173 3.770 -0.027 3.027 - 4TET H74 174 3.875 -0.056 3.164 - 4TET H75 175 3.862 0.346 2.725 - 4TET H76 176 3.865 0.198 2.529 - 5CAP C89 177 3.687 0.996 1.895 - 5CAP O9 178 3.680 1.093 2.007 - 5CAP H77 179 3.644 0.899 1.921 - 5CAP H78 180 3.790 0.988 1.859 - 5CAP H79 181 3.628 1.036 1.812 - 6CAP C90 182 4.266 -0.091 2.556 - 6CAP C91 183 4.228 -0.169 2.681 - 6CAP C92 184 4.352 -0.196 2.761 - 6CAP C93 185 4.169 -0.304 2.657 - 6CAP O10 186 4.148 -0.095 2.781 - 6CAP C94 187 4.033 -0.047 2.746 - 6CAP O11 188 3.990 -0.039 2.629 - 6CAP H80 189 4.184 -0.073 2.487 - 6CAP H81 190 4.355 -0.138 2.513 - 6CAP H82 191 4.289 0.007 2.599 - 6CAP H83 192 4.410 -0.105 2.772 - 6CAP H84 193 4.411 -0.266 2.701 - 6CAP H85 194 4.333 -0.232 2.864 - 6CAP H86 195 4.218 -0.359 2.577 - 6CAP H87 196 4.167 -0.366 2.748 - 6CAP H88 197 4.062 -0.294 2.633 - 4.35010 4.35010 4.35010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184000.0 - 197 - 1TET C1 1 3.836 1.018 2.022 - 1TET O1 2 3.750 0.977 1.947 - 1TET C2 3 3.799 1.085 2.153 - 1TET C3 4 3.663 1.088 2.195 - 1TET C4 5 3.626 1.152 2.313 - 1TET C5 6 3.720 1.212 2.395 - 1TET C6 7 3.681 1.293 2.505 - 1TET C7 8 3.726 1.264 2.637 - 1TET C8 9 3.704 1.352 2.745 - 1TET C9 10 3.612 1.459 2.722 - 1TET O2 11 3.576 1.552 2.823 - 1TET C10 12 3.684 1.614 2.890 - 1TET C11 13 3.549 1.477 2.601 - 1TET C12 14 3.591 1.401 2.488 - 1TET C13 15 3.809 1.144 2.668 - 1TET C14 16 3.942 1.147 2.730 - 1TET C15 17 4.011 1.028 2.746 - 1TET C16 18 3.965 0.909 2.700 - 1TET C17 19 3.841 0.902 2.638 - 1TET C18 20 3.765 1.021 2.620 - 1TET C19 21 3.790 0.769 2.588 - 1TET N1 22 3.687 0.784 2.497 - 1TET C20 23 3.734 0.691 2.703 - 1TET C21 24 3.852 1.205 2.361 - 1TET C22 25 3.895 1.144 2.243 - 1TET H1 26 3.591 1.026 2.143 - 1TET H2 27 3.520 1.163 2.328 - 1TET H3 28 3.741 1.331 2.846 - 1TET H4 29 3.779 1.582 2.843 - 1TET H5 30 3.686 1.587 2.996 - 1TET H6 31 3.680 1.723 2.889 - 1TET H7 32 3.479 1.560 2.598 - 1TET H8 33 3.554 1.425 2.390 - 1TET H9 34 3.988 1.238 2.768 - 1TET H10 35 4.108 1.032 2.795 - 1TET H11 36 4.035 0.826 2.715 - 1TET H12 37 3.665 1.011 2.577 - 1TET H13 38 3.875 0.714 2.546 - 1TET H14 39 3.592 0.760 2.527 - 1TET H15 40 3.808 0.671 2.781 - 1TET H16 41 3.696 0.594 2.673 - 1TET H17 42 3.649 0.737 2.756 - 1TET H18 43 3.917 1.260 2.428 - 1TET H19 44 4.001 1.131 2.219 - 2TET C23 45 3.704 0.775 2.358 - 2TET O3 46 3.816 0.788 2.308 - 2TET C24 47 3.582 0.769 2.273 - 2TET C25 48 3.593 0.717 2.140 - 2TET C26 49 3.476 0.695 2.064 - 2TET C27 50 3.345 0.732 2.107 - 2TET C28 51 3.232 0.722 2.017 - 2TET C29 52 3.107 0.661 2.047 - 2TET C30 53 2.999 0.663 1.953 - 2TET C31 54 3.024 0.711 1.825 - 2TET O4 55 2.925 0.710 1.732 - 2TET C32 56 2.822 0.614 1.745 - 2TET C33 57 3.139 0.779 1.795 - 2TET C34 58 3.246 0.781 1.889 - 2TET C35 59 3.088 0.604 2.180 - 2TET C36 60 2.976 0.641 2.263 - 2TET C37 61 2.962 0.596 2.395 - 2TET C38 62 3.051 0.503 2.445 - 2TET C39 63 3.164 0.467 2.369 - 2TET C40 64 3.179 0.513 2.239 - 2TET C41 65 3.264 0.373 2.431 - 2TET N2 66 3.392 0.382 2.361 - 2TET C42 67 3.222 0.230 2.405 - 2TET C43 68 3.341 0.785 2.236 - 2TET C44 69 3.453 0.802 2.313 - 2TET H20 70 3.693 0.689 2.107 - 2TET H21 71 3.496 0.647 1.969 - 2TET H22 72 2.900 0.633 1.986 - 2TET H23 73 2.767 0.600 1.651 - 2TET H24 74 2.739 0.652 1.806 - 2TET H25 75 2.851 0.512 1.775 - 2TET H26 76 3.144 0.824 1.698 - 2TET H27 77 3.337 0.833 1.865 - 2TET H28 78 2.905 0.710 2.220 - 2TET H29 79 2.875 0.639 2.444 - 2TET H30 80 3.037 0.461 2.544 - 2TET H31 81 3.262 0.487 2.174 - 2TET H32 82 3.272 0.383 2.539 - 2TET H33 83 3.406 0.323 2.279 - 2TET H34 84 3.303 0.157 2.420 - 2TET H35 85 3.177 0.212 2.306 - 2TET H36 86 3.143 0.210 2.477 - 2TET H37 87 3.243 0.819 2.270 - 2TET H38 88 3.437 0.845 2.412 - 3TET C45 89 3.512 0.427 2.406 - 3TET O5 90 3.506 0.501 2.503 - 3TET C46 91 3.627 0.423 2.319 - 3TET C47 92 3.753 0.441 2.374 - 3TET C48 93 3.868 0.435 2.296 - 3TET C49 94 3.853 0.412 2.157 - 3TET C50 95 3.974 0.423 2.078 - 3TET C51 96 4.037 0.305 2.019 - 3TET C52 97 4.155 0.319 1.952 - 3TET C53 98 4.212 0.441 1.932 - 3TET O6 99 4.340 0.468 1.880 - 3TET C54 100 4.414 0.363 1.824 - 3TET C55 101 4.150 0.556 1.986 - 3TET C56 102 4.035 0.549 2.063 - 3TET C57 103 3.981 0.167 2.030 - 3TET C58 104 3.970 0.088 1.908 - 3TET C59 105 3.941 -0.048 1.919 - 3TET C60 106 3.905 -0.105 2.044 - 3TET C61 107 3.908 -0.026 2.161 - 3TET C62 108 3.951 0.103 2.151 - 3TET C63 109 3.869 -0.088 2.294 - 3TET N3 110 3.841 0.006 2.401 - 3TET C64 111 3.980 -0.185 2.351 - 3TET C65 112 3.729 0.389 2.095 - 3TET C66 113 3.614 0.392 2.181 - 3TET H39 114 3.763 0.450 2.482 - 3TET H40 115 3.968 0.442 2.338 - 3TET H41 116 4.205 0.228 1.917 - 3TET H42 117 4.506 0.403 1.779 - 3TET H43 118 4.357 0.322 1.741 - 3TET H44 119 4.442 0.296 1.905 - 3TET H45 120 4.198 0.654 1.975 - 3TET H46 121 3.987 0.636 2.110 - 3TET H47 122 3.980 0.131 1.809 - 3TET H48 123 3.937 -0.112 1.832 - 3TET H49 124 3.869 -0.205 2.064 - 3TET H50 125 3.967 0.156 2.245 - 3TET H51 126 3.780 -0.150 2.284 - 3TET H52 127 3.915 0.023 2.470 - 3TET H53 128 3.989 -0.266 2.278 - 3TET H54 129 3.945 -0.235 2.442 - 3TET H55 130 4.071 -0.131 2.376 - 3TET H56 131 3.718 0.371 1.988 - 3TET H57 132 3.515 0.367 2.142 - 4TET C67 133 3.713 0.071 2.420 - 4TET O7 134 3.629 0.055 2.328 - 4TET C68 135 3.688 0.144 2.546 - 4TET C69 136 3.553 0.148 2.595 - 4TET C70 137 3.526 0.224 2.709 - 4TET C71 138 3.622 0.284 2.785 - 4TET C72 139 3.585 0.362 2.904 - 4TET C73 140 3.652 0.357 3.031 - 4TET C74 141 3.613 0.438 3.138 - 4TET C75 142 3.503 0.518 3.129 - 4TET O8 143 3.463 0.575 3.247 - 4TET C76 144 3.358 0.673 3.247 - 4TET C77 145 3.431 0.529 3.009 - 4TET C78 146 3.477 0.452 2.898 - 4TET C79 147 3.766 0.263 3.053 - 4TET C80 148 3.885 0.317 3.096 - 4TET C81 149 4.003 0.240 3.102 - 4TET C82 150 4.005 0.113 3.051 - 4TET C83 151 3.886 0.060 3.000 - 4TET C84 152 3.768 0.134 3.002 - 4TET C85 153 3.884 -0.077 2.942 - 4TET N4 154 3.904 -0.050 2.799 - 4TET C86 155 3.761 -0.162 2.950 - 4TET C87 156 3.750 0.282 2.741 - 4TET C88 157 3.786 0.223 2.619 - 4TET H58 158 3.471 0.093 2.550 - 4TET H59 159 3.426 0.240 2.749 - 4TET H60 160 3.664 0.422 3.233 - 4TET H61 161 3.372 0.748 3.170 - 4TET H62 162 3.352 0.725 3.344 - 4TET H63 163 3.261 0.627 3.224 - 4TET H64 164 3.340 0.585 3.002 - 4TET H65 165 3.431 0.467 2.802 - 4TET H66 166 3.887 0.414 3.146 - 4TET H67 167 4.094 0.288 3.139 - 4TET H68 168 4.094 0.051 3.050 - 4TET H69 169 3.672 0.092 2.972 - 4TET H70 170 3.961 -0.139 2.987 - 4TET H71 171 3.843 0.014 2.749 - 4TET H72 172 3.790 -0.261 2.916 - 4TET H73 173 3.679 -0.121 2.889 - 4TET H74 174 3.726 -0.175 3.053 - 4TET H75 175 3.835 0.332 2.787 - 4TET H76 176 3.887 0.237 2.580 - 5CAP C89 177 4.006 0.987 1.863 - 5CAP O9 178 3.969 1.039 1.991 - 5CAP H77 179 3.990 0.879 1.856 - 5CAP H78 180 4.114 1.007 1.849 - 5CAP H79 181 3.954 1.034 1.779 - 6CAP C90 182 4.323 0.050 2.721 - 6CAP C91 183 4.272 -0.092 2.766 - 6CAP C92 184 4.370 -0.135 2.868 - 6CAP C93 185 4.269 -0.197 2.643 - 6CAP O10 186 4.137 -0.082 2.823 - 6CAP C94 187 4.029 -0.043 2.750 - 6CAP O11 188 4.031 0.017 2.645 - 6CAP H80 189 4.418 0.043 2.665 - 6CAP H81 190 4.326 0.119 2.804 - 6CAP H82 191 4.254 0.087 2.644 - 6CAP H83 192 4.470 -0.146 2.827 - 6CAP H84 193 4.327 -0.228 2.908 - 6CAP H85 194 4.373 -0.059 2.948 - 6CAP H86 195 4.204 -0.167 2.560 - 6CAP H87 196 4.368 -0.201 2.597 - 6CAP H88 197 4.232 -0.290 2.686 - 4.35630 4.35630 4.35630 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230000.0 - 197 - 1TET C1 1 3.743 1.755 2.012 - 1TET O1 2 3.706 1.871 1.998 - 1TET C2 3 3.705 1.682 2.134 - 1TET C3 4 3.707 1.543 2.136 - 1TET C4 5 3.657 1.479 2.252 - 1TET C5 6 3.622 1.549 2.374 - 1TET C6 7 3.583 1.484 2.500 - 1TET C7 8 3.650 1.375 2.556 - 1TET C8 9 3.600 1.309 2.671 - 1TET C9 10 3.491 1.361 2.744 - 1TET O2 11 3.447 1.286 2.856 - 1TET C10 12 3.314 1.312 2.900 - 1TET C11 13 3.434 1.478 2.700 - 1TET C12 14 3.485 1.534 2.581 - 1TET C13 15 3.779 1.321 2.501 - 1TET C14 16 3.878 1.401 2.447 - 1TET C15 17 3.996 1.341 2.403 - 1TET C16 18 4.012 1.205 2.401 - 1TET C17 19 3.907 1.120 2.437 - 1TET C18 20 3.796 1.187 2.492 - 1TET C19 21 3.925 0.968 2.435 - 1TET N1 22 3.819 0.910 2.359 - 1TET C20 23 3.927 0.916 2.577 - 1TET C21 24 3.635 1.691 2.365 - 1TET C22 25 3.671 1.753 2.248 - 1TET H1 26 3.724 1.483 2.046 - 1TET H2 27 3.654 1.371 2.254 - 1TET H3 28 3.647 1.220 2.710 - 1TET H4 29 3.321 1.398 2.968 - 1TET H5 30 3.269 1.229 2.955 - 1TET H6 31 3.244 1.334 2.819 - 1TET H7 32 3.348 1.527 2.745 - 1TET H8 33 3.424 1.618 2.547 - 1TET H9 34 3.868 1.509 2.442 - 1TET H10 35 4.074 1.406 2.364 - 1TET H11 36 4.111 1.171 2.369 - 1TET H12 37 3.713 1.121 2.520 - 1TET H13 38 4.022 0.941 2.392 - 1TET H14 39 3.724 0.929 2.393 - 1TET H15 40 3.987 0.982 2.640 - 1TET H16 41 3.968 0.815 2.576 - 1TET H17 42 3.826 0.913 2.621 - 1TET H18 43 3.600 1.745 2.451 - 1TET H19 44 3.670 1.861 2.235 - 2TET C23 45 3.827 0.829 2.252 - 2TET O3 46 3.938 0.793 2.217 - 2TET C24 47 3.701 0.770 2.205 - 2TET C25 48 3.705 0.643 2.152 - 2TET C26 49 3.587 0.575 2.122 - 2TET C27 50 3.462 0.643 2.130 - 2TET C28 51 3.339 0.576 2.070 - 2TET C29 52 3.217 0.571 2.139 - 2TET C30 53 3.104 0.521 2.073 - 2TET C31 54 3.099 0.476 1.939 - 2TET O4 55 2.990 0.429 1.864 - 2TET C32 56 2.864 0.429 1.938 - 2TET C33 57 3.217 0.489 1.867 - 2TET C34 58 3.338 0.545 1.928 - 2TET C35 59 3.214 0.614 2.284 - 2TET C36 60 3.130 0.726 2.310 - 2TET C37 61 3.140 0.787 2.438 - 2TET C38 62 3.230 0.739 2.531 - 2TET C39 63 3.314 0.632 2.503 - 2TET C40 64 3.305 0.574 2.382 - 2TET C41 65 3.408 0.586 2.613 - 2TET N2 66 3.546 0.564 2.560 - 2TET C42 67 3.343 0.458 2.667 - 2TET C43 68 3.457 0.773 2.186 - 2TET C44 69 3.576 0.837 2.221 - 2TET H20 70 3.803 0.598 2.144 - 2TET H21 71 3.589 0.475 2.078 - 2TET H22 72 3.017 0.522 2.136 - 2TET H23 73 2.872 0.369 2.029 - 2TET H24 74 2.786 0.403 1.866 - 2TET H25 75 2.844 0.534 1.962 - 2TET H26 76 3.231 0.446 1.767 - 2TET H27 77 3.439 0.546 1.886 - 2TET H28 78 3.069 0.757 2.225 - 2TET H29 79 3.081 0.878 2.454 - 2TET H30 80 3.237 0.781 2.631 - 2TET H31 81 3.379 0.498 2.356 - 2TET H32 82 3.412 0.653 2.699 - 2TET H33 83 3.555 0.529 2.465 - 2TET H34 84 3.350 0.381 2.588 - 2TET H35 85 3.237 0.470 2.692 - 2TET H36 86 3.390 0.424 2.759 - 2TET H37 87 3.360 0.818 2.179 - 2TET H38 88 3.573 0.941 2.251 - 3TET C45 89 3.659 0.563 2.635 - 3TET O5 90 3.638 0.590 2.753 - 3TET C46 91 3.784 0.500 2.592 - 3TET C47 92 3.875 0.431 2.683 - 3TET C48 93 3.995 0.380 2.637 - 3TET C49 94 4.041 0.398 2.501 - 3TET C50 95 4.166 0.339 2.449 - 3TET C51 96 4.189 0.293 2.312 - 3TET C52 97 4.317 0.255 2.280 - 3TET C53 98 4.422 0.262 2.370 - 3TET O6 99 4.545 0.234 2.313 - 3TET C54 100 4.660 0.214 2.395 - 3TET C55 101 4.396 0.289 2.498 - 3TET C56 102 4.269 0.325 2.543 - 3TET C57 103 4.089 0.288 2.202 - 3TET C58 104 4.119 0.349 2.082 - 3TET C59 105 4.023 0.334 1.974 - 3TET C60 106 3.902 0.263 2.000 - 3TET C61 107 3.865 0.220 2.134 - 3TET C62 108 3.966 0.227 2.232 - 3TET C63 109 3.725 0.162 2.160 - 3TET N3 110 3.699 0.132 2.304 - 3TET C64 111 3.694 0.037 2.088 - 3TET C65 112 3.952 0.467 2.415 - 3TET C66 113 3.828 0.509 2.460 - 3TET H39 114 3.858 0.421 2.789 - 3TET H40 115 4.052 0.314 2.701 - 3TET H41 116 4.341 0.225 2.179 - 3TET H42 117 4.740 0.198 2.322 - 3TET H43 118 4.661 0.126 2.460 - 3TET H44 119 4.677 0.302 2.456 - 3TET H45 120 4.478 0.293 2.568 - 3TET H46 121 4.255 0.352 2.647 - 3TET H47 122 4.214 0.399 2.067 - 3TET H48 123 4.046 0.372 1.875 - 3TET H49 124 3.829 0.258 1.918 - 3TET H50 125 3.956 0.189 2.333 - 3TET H51 126 3.654 0.239 2.129 - 3TET H52 127 3.724 0.040 2.338 - 3TET H53 128 3.769 -0.039 2.111 - 3TET H54 129 3.701 0.048 1.980 - 3TET H55 130 3.595 -0.000 2.114 - 3TET H56 131 3.996 0.483 2.318 - 3TET H57 132 3.770 0.555 2.380 - 4TET C67 133 3.615 0.208 2.377 - 4TET O7 134 3.557 0.318 2.336 - 4TET C68 135 3.609 0.179 2.526 - 4TET C69 136 3.490 0.151 2.596 - 4TET C70 137 3.490 0.127 2.734 - 4TET C71 138 3.605 0.114 2.809 - 4TET C72 139 3.589 0.096 2.956 - 4TET C73 140 3.674 0.012 3.042 - 4TET C74 141 3.657 0.026 3.179 - 4TET C75 142 3.565 0.111 3.240 - 4TET O8 143 3.580 0.124 3.376 - 4TET C76 144 3.550 0.254 3.430 - 4TET C77 145 3.470 0.176 3.166 - 4TET C78 146 3.483 0.166 3.021 - 4TET C79 147 3.784 -0.074 2.986 - 4TET C80 148 3.913 -0.061 3.044 - 4TET C81 149 4.022 -0.134 3.000 - 4TET C82 150 4.011 -0.218 2.896 - 4TET C83 151 3.887 -0.226 2.818 - 4TET C84 152 3.778 -0.157 2.868 - 4TET C85 153 3.888 -0.301 2.683 - 4TET N4 154 3.803 -0.230 2.588 - 4TET C86 155 3.828 -0.443 2.700 - 4TET C87 156 3.727 0.123 2.738 - 4TET C88 157 3.729 0.158 2.598 - 4TET H58 158 3.400 0.144 2.537 - 4TET H59 159 3.388 0.124 2.771 - 4TET H60 160 3.727 -0.026 3.243 - 4TET H61 161 3.582 0.334 3.361 - 4TET H62 162 3.599 0.273 3.524 - 4TET H63 163 3.441 0.263 3.441 - 4TET H64 164 3.386 0.231 3.205 - 4TET H65 165 3.412 0.220 2.958 - 4TET H66 166 3.919 0.011 3.125 - 4TET H67 167 4.117 -0.115 3.052 - 4TET H68 168 4.099 -0.275 2.866 - 4TET H69 169 3.686 -0.158 2.812 - 4TET H70 170 3.992 -0.312 2.650 - 4TET H71 171 3.772 -0.134 2.604 - 4TET H72 172 3.724 -0.423 2.726 - 4TET H73 173 3.876 -0.488 2.787 - 4TET H74 174 3.826 -0.504 2.610 - 4TET H75 175 3.823 0.112 2.788 - 4TET H76 176 3.827 0.169 2.556 - 5CAP C89 177 3.841 1.751 1.799 - 5CAP O9 178 3.817 1.683 1.928 - 5CAP H77 179 3.899 1.686 1.733 - 5CAP H78 180 3.884 1.850 1.815 - 5CAP H79 181 3.744 1.764 1.750 - 6CAP C90 182 3.723 -0.423 2.230 - 6CAP C91 183 3.866 -0.404 2.264 - 6CAP C92 184 3.948 -0.302 2.179 - 6CAP C93 185 3.934 -0.536 2.246 - 6CAP O10 186 3.881 -0.358 2.400 - 6CAP C94 187 3.821 -0.241 2.452 - 6CAP O11 188 3.766 -0.152 2.389 - 6CAP H80 189 3.700 -0.493 2.149 - 6CAP H81 190 3.669 -0.331 2.201 - 6CAP H82 191 3.673 -0.459 2.322 - 6CAP H83 192 4.051 -0.297 2.217 - 6CAP H84 193 3.911 -0.198 2.173 - 6CAP H85 194 3.961 -0.339 2.077 - 6CAP H86 195 3.892 -0.614 2.309 - 6CAP H87 196 3.927 -0.580 2.146 - 6CAP H88 197 4.036 -0.521 2.279 - 4.35621 4.35621 4.35621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232000.0 - 197 - 1TET C1 1 3.493 1.068 2.080 - 1TET O1 2 3.372 1.070 2.055 - 1TET C2 3 3.539 1.110 2.210 - 1TET C3 4 3.456 1.127 2.321 - 1TET C4 5 3.506 1.177 2.443 - 1TET C5 6 3.638 1.206 2.455 - 1TET C6 7 3.687 1.267 2.581 - 1TET C7 8 3.815 1.244 2.630 - 1TET C8 9 3.862 1.327 2.734 - 1TET C9 10 3.782 1.419 2.797 - 1TET O2 11 3.843 1.501 2.893 - 1TET C10 12 3.756 1.604 2.950 - 1TET C11 13 3.648 1.436 2.756 - 1TET C12 14 3.605 1.357 2.650 - 1TET C13 15 3.897 1.127 2.593 - 1TET C14 16 4.025 1.139 2.537 - 1TET C15 17 4.091 1.024 2.496 - 1TET C16 18 4.032 0.899 2.507 - 1TET C17 19 3.898 0.888 2.558 - 1TET C18 20 3.825 1.003 2.596 - 1TET C19 21 3.835 0.750 2.556 - 1TET N1 22 3.710 0.751 2.476 - 1TET C20 23 3.807 0.716 2.697 - 1TET C21 24 3.728 1.185 2.341 - 1TET C22 25 3.675 1.133 2.225 - 1TET H1 26 3.348 1.112 2.317 - 1TET H2 27 3.439 1.189 2.527 - 1TET H3 28 3.965 1.316 2.767 - 1TET H4 29 3.814 1.655 3.028 - 1TET H5 30 3.671 1.553 2.995 - 1TET H6 31 3.729 1.680 2.877 - 1TET H7 32 3.587 1.517 2.798 - 1TET H8 33 3.505 1.374 2.612 - 1TET H9 34 4.074 1.235 2.533 - 1TET H10 35 4.189 1.019 2.449 - 1TET H11 36 4.087 0.814 2.468 - 1TET H12 37 3.721 0.999 2.627 - 1TET H13 38 3.903 0.677 2.512 - 1TET H14 39 3.625 0.711 2.515 - 1TET H15 40 3.750 0.794 2.749 - 1TET H16 41 3.897 0.715 2.760 - 1TET H17 42 3.759 0.618 2.710 - 1TET H18 43 3.833 1.211 2.334 - 1TET H19 44 3.742 1.120 2.141 - 2TET C23 45 3.717 0.758 2.336 - 2TET O3 46 3.824 0.767 2.279 - 2TET C24 47 3.585 0.744 2.264 - 2TET C25 48 3.463 0.798 2.318 - 2TET C26 49 3.338 0.786 2.253 - 2TET C27 50 3.341 0.726 2.122 - 2TET C28 51 3.215 0.722 2.043 - 2TET C29 52 3.096 0.667 2.100 - 2TET C30 53 2.983 0.671 2.027 - 2TET C31 54 2.978 0.729 1.894 - 2TET O4 55 2.853 0.728 1.842 - 2TET C32 56 2.841 0.796 1.718 - 2TET C33 57 3.096 0.788 1.843 - 2TET C34 58 3.212 0.774 1.915 - 2TET C35 59 3.098 0.596 2.230 - 2TET C36 60 3.006 0.638 2.330 - 2TET C37 61 3.000 0.569 2.446 - 2TET C38 62 3.077 0.455 2.469 - 2TET C39 63 3.183 0.425 2.373 - 2TET C40 64 3.186 0.495 2.260 - 2TET C41 65 3.282 0.315 2.409 - 2TET N2 66 3.409 0.335 2.336 - 2TET C42 67 3.224 0.177 2.366 - 2TET C43 68 3.459 0.685 2.063 - 2TET C44 69 3.583 0.694 2.132 - 2TET H20 70 3.466 0.848 2.414 - 2TET H21 71 3.246 0.827 2.292 - 2TET H22 72 2.895 0.632 2.078 - 2TET H23 73 2.896 0.741 1.641 - 2TET H24 74 2.869 0.902 1.723 - 2TET H25 75 2.737 0.801 1.684 - 2TET H26 76 3.090 0.842 1.748 - 2TET H27 77 3.300 0.817 1.868 - 2TET H28 78 2.937 0.720 2.309 - 2TET H29 79 2.923 0.593 2.518 - 2TET H30 80 3.055 0.393 2.556 - 2TET H31 81 3.257 0.469 2.183 - 2TET H32 82 3.299 0.310 2.517 - 2TET H33 83 3.431 0.248 2.288 - 2TET H34 84 3.138 0.143 2.425 - 2TET H35 85 3.308 0.109 2.383 - 2TET H36 86 3.188 0.177 2.263 - 2TET H37 87 3.462 0.656 1.958 - 2TET H38 88 3.675 0.660 2.087 - 3TET C45 89 3.511 0.416 2.367 - 3TET O5 90 3.490 0.501 2.460 - 3TET C46 91 3.638 0.395 2.302 - 3TET C47 92 3.754 0.452 2.348 - 3TET C48 93 3.869 0.440 2.268 - 3TET C49 94 3.874 0.382 2.140 - 3TET C50 95 3.999 0.354 2.062 - 3TET C51 96 4.032 0.226 2.006 - 3TET C52 97 4.146 0.211 1.922 - 3TET C53 98 4.222 0.324 1.892 - 3TET O6 99 4.331 0.296 1.816 - 3TET C54 100 4.400 0.401 1.748 - 3TET C55 101 4.196 0.449 1.954 - 3TET C56 102 4.082 0.461 2.039 - 3TET C57 103 3.944 0.116 2.020 - 3TET C58 104 3.882 0.061 1.904 - 3TET C59 105 3.802 -0.045 1.919 - 3TET C60 106 3.770 -0.101 2.044 - 3TET C61 107 3.828 -0.039 2.158 - 3TET C62 108 3.911 0.069 2.146 - 3TET C63 109 3.793 -0.097 2.296 - 3TET N3 110 3.792 0.002 2.410 - 3TET C64 111 3.893 -0.199 2.340 - 3TET C65 112 3.752 0.337 2.096 - 3TET C66 113 3.638 0.341 2.169 - 3TET H39 114 3.758 0.495 2.448 - 3TET H40 115 3.964 0.482 2.301 - 3TET H41 116 4.169 0.115 1.876 - 3TET H42 117 4.412 0.362 1.646 - 3TET H43 118 4.497 0.420 1.796 - 3TET H44 119 4.340 0.493 1.749 - 3TET H45 120 4.251 0.541 1.945 - 3TET H46 121 4.062 0.554 2.092 - 3TET H47 122 3.896 0.096 1.802 - 3TET H48 123 3.760 -0.090 1.830 - 3TET H49 124 3.701 -0.182 2.057 - 3TET H50 125 3.967 0.098 2.233 - 3TET H51 126 3.693 -0.141 2.288 - 3TET H52 127 3.864 -0.001 2.483 - 3TET H53 128 3.990 -0.157 2.363 - 3TET H54 129 3.907 -0.281 2.268 - 3TET H55 130 3.850 -0.249 2.428 - 3TET H56 131 3.753 0.296 1.995 - 3TET H57 132 3.544 0.305 2.129 - 4TET C67 133 3.683 0.079 2.447 - 4TET O7 134 3.587 0.060 2.382 - 4TET C68 135 3.683 0.160 2.569 - 4TET C69 136 3.556 0.201 2.623 - 4TET C70 137 3.553 0.271 2.746 - 4TET C71 138 3.672 0.314 2.812 - 4TET C72 139 3.678 0.401 2.927 - 4TET C73 140 3.769 0.386 3.032 - 4TET C74 141 3.765 0.479 3.133 - 4TET C75 142 3.680 0.595 3.132 - 4TET O8 143 3.687 0.678 3.241 - 4TET C76 144 3.688 0.811 3.206 - 4TET C77 145 3.597 0.616 3.022 - 4TET C78 146 3.594 0.518 2.923 - 4TET C79 147 3.865 0.276 3.046 - 4TET C80 148 3.994 0.307 3.080 - 4TET C81 149 4.098 0.214 3.090 - 4TET C82 150 4.069 0.078 3.060 - 4TET C83 151 3.938 0.040 3.027 - 4TET C84 152 3.839 0.142 3.016 - 4TET C85 153 3.911 -0.102 2.994 - 4TET N4 154 3.896 -0.102 2.846 - 4TET C86 155 3.781 -0.155 3.056 - 4TET C87 156 3.798 0.286 2.745 - 4TET C88 157 3.799 0.206 2.630 - 4TET H58 158 3.463 0.174 2.574 - 4TET H59 159 3.456 0.297 2.787 - 4TET H60 160 3.826 0.468 3.222 - 4TET H61 161 3.586 0.848 3.207 - 4TET H62 162 3.734 0.824 3.107 - 4TET H63 163 3.752 0.872 3.271 - 4TET H64 164 3.530 0.702 3.024 - 4TET H65 165 3.528 0.531 2.839 - 4TET H66 166 4.029 0.407 3.100 - 4TET H67 167 4.198 0.239 3.124 - 4TET H68 168 4.145 0.002 3.075 - 4TET H69 169 3.740 0.117 2.980 - 4TET H70 170 3.995 -0.165 3.027 - 4TET H71 171 3.803 -0.089 2.806 - 4TET H72 172 3.761 -0.261 3.038 - 4TET H73 173 3.693 -0.101 3.019 - 4TET H74 174 3.781 -0.150 3.165 - 4TET H75 175 3.887 0.327 2.790 - 4TET H76 176 3.893 0.188 2.578 - 5CAP C89 177 3.538 1.004 1.856 - 5CAP O9 178 3.585 1.020 1.996 - 5CAP H77 179 3.625 0.990 1.789 - 5CAP H78 180 3.480 1.091 1.826 - 5CAP H79 181 3.478 0.913 1.849 - 6CAP C90 182 4.360 -0.125 2.821 - 6CAP C91 183 4.242 -0.087 2.734 - 6CAP C92 184 4.251 -0.161 2.599 - 6CAP C93 185 4.257 0.063 2.709 - 6CAP O10 186 4.124 -0.117 2.808 - 6CAP C94 187 4.001 -0.085 2.759 - 6CAP O11 188 3.971 -0.050 2.648 - 6CAP H80 189 4.455 -0.083 2.786 - 6CAP H81 190 4.365 -0.234 2.826 - 6CAP H82 191 4.342 -0.100 2.926 - 6CAP H83 192 4.351 -0.148 2.556 - 6CAP H84 193 4.189 -0.115 2.521 - 6CAP H85 194 4.237 -0.269 2.607 - 6CAP H86 195 4.181 0.109 2.646 - 6CAP H87 196 4.257 0.114 2.805 - 6CAP H88 197 4.352 0.089 2.662 - 4.34412 4.34412 4.34412 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234000.0 - 197 - 1TET C1 1 3.475 1.614 2.052 - 1TET O1 2 3.528 1.546 1.969 - 1TET C2 3 3.502 1.584 2.195 - 1TET C3 4 3.533 1.454 2.234 - 1TET C4 5 3.550 1.430 2.370 - 1TET C5 6 3.550 1.531 2.468 - 1TET C6 7 3.575 1.492 2.613 - 1TET C7 8 3.650 1.381 2.658 - 1TET C8 9 3.654 1.349 2.794 - 1TET C9 10 3.579 1.417 2.891 - 1TET O2 11 3.579 1.380 3.022 - 1TET C10 12 3.669 1.279 3.078 - 1TET C11 13 3.515 1.528 2.854 - 1TET C12 14 3.505 1.563 2.717 - 1TET C13 15 3.754 1.309 2.571 - 1TET C14 16 3.847 1.368 2.480 - 1TET C15 17 3.941 1.299 2.403 - 1TET C16 18 3.958 1.164 2.430 - 1TET C17 19 3.874 1.099 2.523 - 1TET C18 20 3.776 1.165 2.585 - 1TET C19 21 3.907 0.950 2.562 - 1TET N1 22 3.798 0.860 2.516 - 1TET C20 23 3.917 0.934 2.717 - 1TET C21 24 3.524 1.658 2.425 - 1TET C22 25 3.496 1.681 2.290 - 1TET H1 26 3.543 1.373 2.163 - 1TET H2 27 3.570 1.329 2.406 - 1TET H3 28 3.716 1.266 2.828 - 1TET H4 29 3.771 1.298 3.043 - 1TET H5 30 3.638 1.179 3.048 - 1TET H6 31 3.678 1.282 3.187 - 1TET H7 32 3.451 1.587 2.919 - 1TET H8 33 3.441 1.645 2.687 - 1TET H9 34 3.839 1.475 2.464 - 1TET H10 35 4.011 1.339 2.331 - 1TET H11 36 4.038 1.105 2.386 - 1TET H12 37 3.707 1.114 2.653 - 1TET H13 38 4.002 0.915 2.522 - 1TET H14 39 3.704 0.880 2.550 - 1TET H15 40 3.822 0.956 2.767 - 1TET H16 41 3.990 1.005 2.758 - 1TET H17 42 3.945 0.831 2.740 - 1TET H18 43 3.518 1.737 2.500 - 1TET H19 44 3.464 1.783 2.271 - 2TET C23 45 3.799 0.800 2.391 - 2TET O3 46 3.902 0.775 2.334 - 2TET C24 47 3.666 0.764 2.324 - 2TET C25 48 3.663 0.682 2.205 - 2TET C26 49 3.539 0.666 2.138 - 2TET C27 50 3.420 0.724 2.184 - 2TET C28 51 3.288 0.718 2.112 - 2TET C29 52 3.166 0.669 2.163 - 2TET C30 53 3.053 0.661 2.076 - 2TET C31 54 3.057 0.713 1.945 - 2TET O4 55 2.943 0.687 1.870 - 2TET C32 56 2.953 0.695 1.722 - 2TET C33 57 3.174 0.782 1.902 - 2TET C34 58 3.288 0.771 1.981 - 2TET C35 59 3.157 0.614 2.298 - 2TET C36 60 3.065 0.670 2.393 - 2TET C37 61 3.053 0.606 2.513 - 2TET C38 62 3.126 0.486 2.537 - 2TET C39 63 3.214 0.430 2.450 - 2TET C40 64 3.224 0.495 2.327 - 2TET C41 65 3.304 0.312 2.478 - 2TET N2 66 3.423 0.318 2.396 - 2TET C42 67 3.228 0.186 2.455 - 2TET C43 68 3.426 0.800 2.306 - 2TET C44 69 3.546 0.812 2.372 - 2TET H20 70 3.757 0.646 2.165 - 2TET H21 71 3.538 0.609 2.045 - 2TET H22 72 2.962 0.612 2.110 - 2TET H23 73 3.059 0.683 1.696 - 2TET H24 74 2.915 0.792 1.687 - 2TET H25 75 2.902 0.606 1.683 - 2TET H26 76 3.189 0.816 1.801 - 2TET H27 77 3.381 0.804 1.936 - 2TET H28 78 3.013 0.765 2.386 - 2TET H29 79 2.991 0.643 2.594 - 2TET H30 80 3.107 0.444 2.635 - 2TET H31 81 3.281 0.444 2.250 - 2TET H32 82 3.327 0.322 2.585 - 2TET H33 83 3.431 0.249 2.322 - 2TET H34 84 3.153 0.175 2.532 - 2TET H35 85 3.295 0.101 2.447 - 2TET H36 86 3.179 0.196 2.357 - 2TET H37 87 3.340 0.847 2.351 - 2TET H38 88 3.533 0.877 2.459 - 3TET C45 89 3.534 0.394 2.429 - 3TET O5 90 3.523 0.467 2.531 - 3TET C46 91 3.662 0.378 2.355 - 3TET C47 92 3.784 0.407 2.416 - 3TET C48 93 3.901 0.403 2.336 - 3TET C49 94 3.895 0.365 2.202 - 3TET C50 95 4.020 0.366 2.121 - 3TET C51 96 4.052 0.264 2.027 - 3TET C52 97 4.164 0.270 1.950 - 3TET C53 98 4.256 0.381 1.969 - 3TET O6 99 4.368 0.394 1.891 - 3TET C54 100 4.444 0.277 1.844 - 3TET C55 101 4.225 0.481 2.066 - 3TET C56 102 4.111 0.469 2.140 - 3TET C57 103 3.970 0.149 2.007 - 3TET C58 104 3.920 0.112 1.879 - 3TET C59 105 3.848 -0.005 1.864 - 3TET C60 106 3.811 -0.085 1.972 - 3TET C61 107 3.852 -0.046 2.101 - 3TET C62 108 3.929 0.071 2.118 - 3TET C63 109 3.804 -0.138 2.214 - 3TET N3 110 3.825 -0.082 2.346 - 3TET C64 111 3.865 -0.280 2.204 - 3TET C65 112 3.773 0.342 2.143 - 3TET C66 113 3.661 0.342 2.222 - 3TET H39 114 3.786 0.452 2.515 - 3TET H40 115 3.995 0.430 2.386 - 3TET H41 116 4.188 0.198 1.872 - 3TET H42 117 4.391 0.225 1.764 - 3TET H43 118 4.461 0.205 1.925 - 3TET H44 119 4.535 0.311 1.795 - 3TET H45 120 4.288 0.569 2.065 - 3TET H46 121 4.079 0.552 2.203 - 3TET H47 122 3.951 0.157 1.785 - 3TET H48 123 3.819 -0.027 1.762 - 3TET H49 124 3.747 -0.169 1.949 - 3TET H50 125 3.964 0.101 2.216 - 3TET H51 126 3.696 -0.133 2.197 - 3TET H52 127 3.907 -0.108 2.402 - 3TET H53 128 3.844 -0.317 2.103 - 3TET H54 129 3.807 -0.348 2.268 - 3TET H55 130 3.970 -0.281 2.232 - 3TET H56 131 3.767 0.321 2.037 - 3TET H57 132 3.565 0.325 2.174 - 4TET C67 133 3.730 0.005 2.399 - 4TET O7 134 3.623 0.031 2.343 - 4TET C68 135 3.756 0.077 2.530 - 4TET C69 136 3.649 0.145 2.588 - 4TET C70 137 3.673 0.231 2.695 - 4TET C71 138 3.808 0.243 2.743 - 4TET C72 139 3.829 0.327 2.865 - 4TET C73 140 3.905 0.282 2.977 - 4TET C74 141 3.941 0.371 3.080 - 4TET C75 142 3.888 0.501 3.085 - 4TET O8 143 3.921 0.585 3.192 - 4TET C76 144 3.817 0.674 3.242 - 4TET C77 145 3.802 0.545 2.985 - 4TET C78 146 3.780 0.466 2.869 - 4TET C79 147 3.954 0.144 2.990 - 4TET C80 148 4.084 0.119 3.042 - 4TET C81 149 4.129 -0.013 3.059 - 4TET C82 150 4.047 -0.115 3.017 - 4TET C83 151 3.919 -0.102 2.964 - 4TET C84 152 3.872 0.027 2.960 - 4TET C85 153 3.841 -0.220 2.919 - 4TET N4 154 3.820 -0.202 2.772 - 4TET C86 155 3.700 -0.219 2.983 - 4TET C87 156 3.913 0.174 2.686 - 4TET C88 157 3.887 0.093 2.578 - 4TET H58 158 3.546 0.139 2.554 - 4TET H59 159 3.595 0.287 2.744 - 4TET H60 160 3.996 0.328 3.163 - 4TET H61 161 3.832 0.709 3.345 - 4TET H62 162 3.719 0.626 3.234 - 4TET H63 163 3.806 0.762 3.179 - 4TET H64 164 3.764 0.646 2.992 - 4TET H65 165 3.722 0.504 2.785 - 4TET H66 166 4.155 0.196 3.070 - 4TET H67 167 4.228 -0.039 3.097 - 4TET H68 168 4.098 -0.210 3.023 - 4TET H69 169 3.771 0.045 2.926 - 4TET H70 170 3.892 -0.317 2.929 - 4TET H71 171 3.789 -0.112 2.737 - 4TET H72 172 3.637 -0.303 2.950 - 4TET H73 173 3.648 -0.123 2.976 - 4TET H74 174 3.719 -0.231 3.089 - 4TET H75 175 4.008 0.177 2.739 - 4TET H76 176 3.965 0.037 2.527 - 5CAP C89 177 3.349 1.731 1.885 - 5CAP O9 178 3.387 1.713 2.022 - 5CAP H77 179 3.333 1.635 1.834 - 5CAP H78 180 3.427 1.787 1.832 - 5CAP H79 181 3.256 1.789 1.881 - 6CAP C90 182 4.124 -0.394 2.506 - 6CAP C91 183 4.030 -0.469 2.606 - 6CAP C92 184 4.128 -0.562 2.669 - 6CAP C93 185 3.915 -0.545 2.533 - 6CAP O10 186 3.974 -0.388 2.715 - 6CAP C94 187 3.899 -0.275 2.685 - 6CAP O11 188 3.888 -0.226 2.575 - 6CAP H80 189 4.195 -0.340 2.569 - 6CAP H81 190 4.062 -0.327 2.443 - 6CAP H82 191 4.173 -0.459 2.433 - 6CAP H83 192 4.082 -0.615 2.754 - 6CAP H84 193 4.217 -0.512 2.707 - 6CAP H85 194 4.165 -0.636 2.597 - 6CAP H86 195 3.947 -0.595 2.442 - 6CAP H87 196 3.871 -0.616 2.604 - 6CAP H88 197 3.840 -0.475 2.496 - 4.35731 4.35731 4.35731 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240000.0 - 197 - 1TET C1 1 3.523 1.172 2.078 - 1TET O1 2 3.561 1.159 1.963 - 1TET C2 3 3.609 1.233 2.186 - 1TET C3 4 3.564 1.242 2.316 - 1TET C4 5 3.644 1.291 2.413 - 1TET C5 6 3.763 1.341 2.397 - 1TET C6 7 3.841 1.400 2.504 - 1TET C7 8 3.864 1.335 2.629 - 1TET C8 9 3.928 1.406 2.737 - 1TET C9 10 3.984 1.536 2.719 - 1TET O2 11 4.067 1.602 2.810 - 1TET C10 12 4.132 1.530 2.914 - 1TET C11 13 3.952 1.595 2.599 - 1TET C12 14 3.880 1.533 2.493 - 1TET C13 15 3.828 1.190 2.650 - 1TET C14 16 3.755 1.154 2.765 - 1TET C15 17 3.722 1.022 2.783 - 1TET C16 18 3.758 0.932 2.688 - 1TET C17 19 3.827 0.962 2.571 - 1TET C18 20 3.863 1.093 2.554 - 1TET C19 21 3.853 0.857 2.463 - 1TET N1 22 3.725 0.833 2.394 - 1TET C20 23 3.923 0.739 2.516 - 1TET C21 24 3.814 1.338 2.265 - 1TET C22 25 3.735 1.286 2.155 - 1TET H1 26 3.469 1.202 2.348 - 1TET H2 27 3.608 1.292 2.515 - 1TET H3 28 3.959 1.365 2.833 - 1TET H4 29 4.065 1.471 2.977 - 1TET H5 30 4.186 1.603 2.975 - 1TET H6 31 4.202 1.461 2.866 - 1TET H7 32 3.988 1.694 2.571 - 1TET H8 33 3.857 1.598 2.410 - 1TET H9 34 3.723 1.233 2.831 - 1TET H10 35 3.677 0.987 2.875 - 1TET H11 36 3.730 0.827 2.692 - 1TET H12 37 3.911 1.112 2.459 - 1TET H13 38 3.921 0.897 2.387 - 1TET H14 39 3.650 0.793 2.450 - 1TET H15 40 3.995 0.771 2.592 - 1TET H16 41 3.984 0.683 2.445 - 1TET H17 42 3.856 0.664 2.561 - 1TET H18 43 3.912 1.379 2.239 - 1TET H19 44 3.766 1.290 2.051 - 2TET C23 45 3.702 0.818 2.258 - 2TET O3 46 3.802 0.825 2.181 - 2TET C24 47 3.567 0.794 2.203 - 2TET C25 48 3.548 0.729 2.080 - 2TET C26 49 3.416 0.696 2.034 - 2TET C27 50 3.300 0.736 2.109 - 2TET C28 51 3.168 0.713 2.055 - 2TET C29 52 3.060 0.658 2.132 - 2TET C30 53 2.929 0.639 2.074 - 2TET C31 54 2.909 0.678 1.941 - 2TET O4 55 2.785 0.667 1.880 - 2TET C32 56 2.661 0.643 1.946 - 2TET C33 57 3.016 0.729 1.868 - 2TET C34 58 3.141 0.752 1.925 - 2TET C35 59 3.079 0.610 2.277 - 2TET C36 60 2.979 0.631 2.374 - 2TET C37 61 2.997 0.579 2.504 - 2TET C38 62 3.110 0.498 2.531 - 2TET C39 63 3.208 0.484 2.441 - 2TET C40 64 3.194 0.528 2.314 - 2TET C41 65 3.322 0.396 2.478 - 2TET N2 66 3.423 0.388 2.378 - 2TET C42 67 3.280 0.251 2.502 - 2TET C43 68 3.324 0.813 2.222 - 2TET C44 69 3.454 0.831 2.273 - 2TET H20 70 3.629 0.680 2.026 - 2TET H21 71 3.397 0.640 1.943 - 2TET H22 72 2.846 0.600 2.133 - 2TET H23 73 2.661 0.676 2.050 - 2TET H24 74 2.645 0.535 1.945 - 2TET H25 75 2.586 0.694 1.887 - 2TET H26 76 2.983 0.762 1.769 - 2TET H27 77 3.223 0.789 1.864 - 2TET H28 78 2.885 0.682 2.352 - 2TET H29 79 2.909 0.586 2.568 - 2TET H30 80 3.117 0.452 2.629 - 2TET H31 81 3.261 0.504 2.231 - 2TET H32 82 3.370 0.443 2.565 - 2TET H33 83 3.403 0.322 2.303 - 2TET H34 84 3.242 0.210 2.408 - 2TET H35 85 3.201 0.244 2.577 - 2TET H36 86 3.359 0.186 2.539 - 2TET H37 87 3.244 0.849 2.286 - 2TET H38 88 3.459 0.897 2.359 - 3TET C45 89 3.549 0.445 2.374 - 3TET O5 90 3.572 0.525 2.463 - 3TET C46 91 3.633 0.411 2.255 - 3TET C47 92 3.593 0.337 2.144 - 3TET C48 93 3.674 0.336 2.033 - 3TET C49 94 3.796 0.398 2.023 - 3TET C50 95 3.879 0.405 1.900 - 3TET C51 96 3.915 0.294 1.820 - 3TET C52 97 3.990 0.314 1.705 - 3TET C53 98 4.028 0.443 1.657 - 3TET O6 99 4.099 0.447 1.536 - 3TET C54 100 4.130 0.580 1.479 - 3TET C55 101 3.989 0.549 1.737 - 3TET C56 102 3.919 0.531 1.856 - 3TET C57 103 3.871 0.158 1.863 - 3TET C58 104 3.806 0.094 1.763 - 3TET C59 105 3.776 -0.037 1.785 - 3TET C60 106 3.791 -0.095 1.911 - 3TET C61 107 3.846 -0.022 2.011 - 3TET C62 108 3.887 0.111 1.988 - 3TET C63 109 3.870 -0.096 2.140 - 3TET N3 110 3.838 -0.007 2.253 - 3TET C64 111 4.018 -0.157 2.153 - 3TET C65 112 3.839 0.470 2.139 - 3TET C66 113 3.758 0.476 2.253 - 3TET H39 114 3.492 0.300 2.130 - 3TET H40 115 3.637 0.290 1.942 - 3TET H41 116 4.014 0.228 1.642 - 3TET H42 117 4.172 0.566 1.379 - 3TET H43 118 4.204 0.633 1.540 - 3TET H44 119 4.035 0.634 1.474 - 3TET H45 120 4.028 0.646 1.707 - 3TET H46 121 3.878 0.620 1.902 - 3TET H47 122 3.798 0.134 1.661 - 3TET H48 123 3.733 -0.093 1.704 - 3TET H49 124 3.766 -0.200 1.916 - 3TET H50 125 3.935 0.170 2.065 - 3TET H51 126 3.805 -0.182 2.138 - 3TET H52 127 3.912 0.056 2.282 - 3TET H53 128 4.087 -0.072 2.150 - 3TET H54 129 4.033 -0.227 2.070 - 3TET H55 130 4.038 -0.216 2.243 - 3TET H56 131 3.932 0.524 2.139 - 3TET H57 132 3.789 0.530 2.342 - 4TET C67 133 3.731 -0.019 2.334 - 4TET O7 134 3.651 -0.107 2.307 - 4TET C68 135 3.718 0.060 2.459 - 4TET C69 136 3.631 0.025 2.567 - 4TET C70 137 3.622 0.104 2.681 - 4TET C71 138 3.699 0.223 2.694 - 4TET C72 139 3.684 0.319 2.804 - 4TET C73 140 3.690 0.275 2.939 - 4TET C74 141 3.677 0.367 3.042 - 4TET C75 142 3.664 0.504 3.025 - 4TET O8 143 3.653 0.586 3.138 - 4TET C76 144 3.565 0.700 3.122 - 4TET C77 145 3.676 0.551 2.892 - 4TET C78 146 3.683 0.459 2.781 - 4TET C79 147 3.722 0.131 2.976 - 4TET C80 148 3.643 0.063 3.067 - 4TET C81 149 3.666 -0.068 3.103 - 4TET C82 150 3.787 -0.130 3.059 - 4TET C83 151 3.880 -0.061 2.980 - 4TET C84 152 3.842 0.073 2.937 - 4TET C85 153 4.013 -0.128 2.953 - 4TET N4 154 4.100 -0.095 3.066 - 4TET C86 155 4.088 -0.066 2.836 - 4TET C87 156 3.783 0.261 2.589 - 4TET C88 157 3.798 0.179 2.475 - 4TET H58 158 3.564 -0.059 2.554 - 4TET H59 159 3.557 0.076 2.762 - 4TET H60 160 3.681 0.335 3.146 - 4TET H61 161 3.607 0.790 3.074 - 4TET H62 162 3.542 0.745 3.220 - 4TET H63 163 3.472 0.670 3.074 - 4TET H64 164 3.675 0.658 2.869 - 4TET H65 165 3.686 0.497 2.680 - 4TET H66 166 3.553 0.117 3.097 - 4TET H67 167 3.587 -0.116 3.161 - 4TET H68 168 3.795 -0.232 3.094 - 4TET H69 169 3.913 0.129 2.878 - 4TET H70 170 3.999 -0.235 2.938 - 4TET H71 171 4.092 -0.001 3.104 - 4TET H72 172 4.036 -0.069 2.740 - 4TET H73 173 4.187 -0.108 2.819 - 4TET H74 174 4.112 0.039 2.858 - 4TET H75 175 3.840 0.353 2.587 - 4TET H76 176 3.861 0.208 2.391 - 5CAP C89 177 3.301 1.077 2.040 - 5CAP O9 178 3.396 1.132 2.130 - 5CAP H77 179 3.282 1.152 1.962 - 5CAP H78 180 3.212 1.055 2.098 - 5CAP H79 181 3.340 0.986 1.995 - 6CAP C90 182 4.492 -0.227 3.164 - 6CAP C91 183 4.387 -0.190 3.263 - 6CAP C92 184 4.451 -0.087 3.354 - 6CAP C93 185 4.340 -0.323 3.337 - 6CAP O10 186 4.275 -0.114 3.210 - 6CAP C94 187 4.197 -0.174 3.118 - 6CAP O11 188 4.217 -0.280 3.065 - 6CAP H80 189 4.506 -0.138 3.102 - 6CAP H81 190 4.460 -0.310 3.101 - 6CAP H82 191 4.588 -0.254 3.210 - 6CAP H83 192 4.438 0.011 3.306 - 6CAP H84 193 4.547 -0.104 3.402 - 6CAP H85 194 4.383 -0.078 3.440 - 6CAP H86 195 4.258 -0.291 3.403 - 6CAP H87 196 4.292 -0.397 3.273 - 6CAP H88 197 4.425 -0.361 3.394 - 4.37146 4.37146 4.37146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250000.0 - 197 - 1TET C1 1 4.061 1.569 2.239 - 1TET O1 2 4.074 1.510 2.129 - 1TET C2 3 4.017 1.497 2.356 - 1TET C3 4 3.957 1.368 2.343 - 1TET C4 5 3.902 1.301 2.457 - 1TET C5 6 3.906 1.363 2.583 - 1TET C6 7 3.838 1.308 2.699 - 1TET C7 8 3.864 1.177 2.747 - 1TET C8 9 3.804 1.142 2.869 - 1TET C9 10 3.715 1.226 2.938 - 1TET O2 11 3.641 1.192 3.051 - 1TET C10 12 3.667 1.069 3.115 - 1TET C11 13 3.685 1.349 2.888 - 1TET C12 14 3.748 1.397 2.774 - 1TET C13 15 3.950 1.077 2.672 - 1TET C14 16 4.083 1.107 2.635 - 1TET C15 17 4.163 1.017 2.567 - 1TET C16 18 4.108 0.893 2.526 - 1TET C17 19 3.982 0.857 2.566 - 1TET C18 20 3.907 0.952 2.636 - 1TET C19 21 3.934 0.721 2.524 - 1TET N1 22 3.806 0.734 2.453 - 1TET C20 23 3.930 0.627 2.645 - 1TET C21 24 3.975 1.485 2.592 - 1TET C22 25 4.028 1.551 2.486 - 1TET H1 26 3.935 1.317 2.250 - 1TET H2 27 3.832 1.221 2.436 - 1TET H3 28 3.821 1.046 2.915 - 1TET H4 29 3.595 1.050 3.194 - 1TET H5 30 3.770 1.061 3.150 - 1TET H6 31 3.654 0.988 3.043 - 1TET H7 32 3.616 1.415 2.938 - 1TET H8 33 3.726 1.491 2.725 - 1TET H9 34 4.122 1.205 2.659 - 1TET H10 35 4.261 1.057 2.543 - 1TET H11 36 4.162 0.822 2.465 - 1TET H12 37 3.806 0.929 2.669 - 1TET H13 38 4.013 0.684 2.458 - 1TET H14 39 3.721 0.730 2.511 - 1TET H15 40 3.879 0.533 2.624 - 1TET H16 41 3.874 0.670 2.729 - 1TET H17 42 4.032 0.602 2.674 - 1TET H18 43 3.990 1.540 2.685 - 1TET H19 44 4.076 1.648 2.502 - 2TET C23 45 3.800 0.714 2.320 - 2TET O3 46 3.907 0.701 2.259 - 2TET C24 47 3.668 0.713 2.256 - 2TET C25 48 3.654 0.671 2.120 - 2TET C26 49 3.529 0.667 2.058 - 2TET C27 50 3.417 0.725 2.126 - 2TET C28 51 3.287 0.731 2.055 - 2TET C29 52 3.166 0.685 2.120 - 2TET C30 53 3.053 0.699 2.043 - 2TET C31 54 3.048 0.753 1.911 - 2TET O4 55 2.934 0.783 1.836 - 2TET C32 56 2.811 0.750 1.898 - 2TET C33 57 3.165 0.800 1.854 - 2TET C34 58 3.287 0.791 1.927 - 2TET C35 59 3.150 0.625 2.248 - 2TET C36 60 3.057 0.673 2.343 - 2TET C37 61 3.055 0.610 2.466 - 2TET C38 62 3.133 0.499 2.497 - 2TET C39 63 3.224 0.450 2.403 - 2TET C40 64 3.230 0.513 2.277 - 2TET C41 65 3.303 0.330 2.440 - 2TET N2 66 3.426 0.315 2.360 - 2TET C42 67 3.213 0.209 2.408 - 2TET C43 68 3.432 0.768 2.260 - 2TET C44 69 3.560 0.768 2.317 - 2TET H20 70 3.746 0.637 2.074 - 2TET H21 71 3.518 0.626 1.958 - 2TET H22 72 2.957 0.669 2.085 - 2TET H23 73 2.734 0.766 1.822 - 2TET H24 74 2.785 0.821 1.978 - 2TET H25 75 2.803 0.648 1.935 - 2TET H26 76 3.171 0.839 1.752 - 2TET H27 77 3.378 0.829 1.882 - 2TET H28 78 2.988 0.755 2.326 - 2TET H29 79 2.999 0.654 2.548 - 2TET H30 80 3.126 0.452 2.595 - 2TET H31 81 3.291 0.471 2.198 - 2TET H32 82 3.321 0.323 2.547 - 2TET H33 83 3.426 0.252 2.280 - 2TET H34 84 3.209 0.187 2.302 - 2TET H35 85 3.112 0.220 2.449 - 2TET H36 86 3.260 0.120 2.453 - 2TET H37 87 3.344 0.795 2.317 - 2TET H38 88 3.565 0.807 2.418 - 3TET C45 89 3.546 0.374 2.391 - 3TET O5 90 3.560 0.454 2.488 - 3TET C46 91 3.665 0.348 2.312 - 3TET C47 92 3.804 0.371 2.353 - 3TET C48 93 3.907 0.349 2.268 - 3TET C49 94 3.885 0.312 2.134 - 3TET C50 95 3.996 0.311 2.037 - 3TET C51 96 4.028 0.192 1.969 - 3TET C52 97 4.128 0.193 1.869 - 3TET C53 98 4.199 0.313 1.847 - 3TET O6 99 4.297 0.311 1.751 - 3TET C54 100 4.309 0.429 1.674 - 3TET C55 101 4.180 0.419 1.927 - 3TET C56 102 4.074 0.421 2.023 - 3TET C57 103 3.961 0.065 1.994 - 3TET C58 104 3.908 -0.014 1.889 - 3TET C59 105 3.850 -0.137 1.910 - 3TET C60 106 3.852 -0.192 2.041 - 3TET C61 107 3.910 -0.120 2.148 - 3TET C62 108 3.956 0.012 2.121 - 3TET C63 109 3.905 -0.176 2.284 - 3TET N3 110 3.815 -0.100 2.365 - 3TET C64 111 4.039 -0.178 2.352 - 3TET C65 112 3.757 0.284 2.093 - 3TET C66 113 3.652 0.307 2.184 - 3TET H39 114 3.819 0.415 2.451 - 3TET H40 115 4.004 0.378 2.305 - 3TET H41 116 4.153 0.112 1.802 - 3TET H42 117 4.382 0.495 1.723 - 3TET H43 118 4.213 0.480 1.664 - 3TET H44 119 4.343 0.410 1.572 - 3TET H45 120 4.245 0.506 1.916 - 3TET H46 121 4.051 0.507 2.085 - 3TET H47 122 3.917 0.026 1.788 - 3TET H48 123 3.810 -0.206 1.838 - 3TET H49 124 3.812 -0.291 2.055 - 3TET H50 125 4.003 0.063 2.204 - 3TET H51 126 3.879 -0.282 2.279 - 3TET H52 127 3.854 -0.041 2.438 - 3TET H53 128 4.065 -0.073 2.369 - 3TET H54 129 4.113 -0.221 2.284 - 3TET H55 130 4.042 -0.237 2.443 - 3TET H56 131 3.737 0.249 1.993 - 3TET H57 132 3.557 0.285 2.136 - 4TET C67 133 3.681 -0.134 2.380 - 4TET O7 134 3.633 -0.235 2.328 - 4TET C68 135 3.601 -0.054 2.481 - 4TET C69 136 3.481 -0.108 2.530 - 4TET C70 137 3.407 -0.037 2.626 - 4TET C71 138 3.457 0.077 2.683 - 4TET C72 139 3.371 0.151 2.787 - 4TET C73 140 3.424 0.228 2.896 - 4TET C74 141 3.337 0.295 2.987 - 4TET C75 142 3.202 0.306 2.964 - 4TET O8 143 3.119 0.379 3.046 - 4TET C76 144 2.985 0.402 3.011 - 4TET C77 145 3.155 0.242 2.846 - 4TET C78 146 3.231 0.161 2.760 - 4TET C79 147 3.568 0.237 2.932 - 4TET C80 148 3.634 0.362 2.971 - 4TET C81 149 3.767 0.367 2.999 - 4TET C82 150 3.846 0.253 2.988 - 4TET C83 151 3.788 0.132 2.951 - 4TET C84 152 3.651 0.121 2.929 - 4TET C85 153 3.877 0.009 2.938 - 4TET N4 154 3.881 -0.023 2.802 - 4TET C86 155 3.830 -0.113 3.014 - 4TET C87 156 3.568 0.140 2.625 - 4TET C88 157 3.644 0.073 2.528 - 4TET H58 158 3.440 -0.202 2.494 - 4TET H59 159 3.315 -0.083 2.660 - 4TET H60 160 3.377 0.339 3.077 - 4TET H61 161 2.928 0.434 3.099 - 4TET H62 162 2.942 0.305 2.984 - 4TET H63 163 2.972 0.465 2.923 - 4TET H64 164 3.050 0.259 2.820 - 4TET H65 165 3.189 0.113 2.672 - 4TET H66 166 3.569 0.448 2.967 - 4TET H67 167 3.814 0.461 3.027 - 4TET H68 168 3.953 0.258 3.002 - 4TET H69 169 3.616 0.026 2.888 - 4TET H70 170 3.980 0.024 2.967 - 4TET H71 171 3.794 -0.054 2.756 - 4TET H72 172 3.726 -0.141 2.993 - 4TET H73 173 3.846 -0.101 3.120 - 4TET H74 174 3.889 -0.202 2.986 - 4TET H75 175 3.593 0.240 2.660 - 4TET H76 176 3.731 0.119 2.483 - 5CAP C89 177 4.089 1.781 2.134 - 5CAP O9 178 4.092 1.703 2.256 - 5CAP H77 179 4.030 1.738 2.053 - 5CAP H78 180 4.194 1.783 2.103 - 5CAP H79 181 4.058 1.884 2.152 - 6CAP C90 182 4.083 0.293 2.597 - 6CAP C91 183 4.161 0.183 2.675 - 6CAP C92 184 4.251 0.255 2.781 - 6CAP C93 185 4.255 0.104 2.583 - 6CAP O10 186 4.081 0.097 2.759 - 6CAP C94 187 3.969 0.035 2.712 - 6CAP O11 188 3.929 0.024 2.599 - 6CAP H80 189 4.139 0.375 2.554 - 6CAP H81 190 4.007 0.336 2.664 - 6CAP H82 191 4.027 0.241 2.518 - 6CAP H83 192 4.184 0.277 2.864 - 6CAP H84 193 4.297 0.346 2.741 - 6CAP H85 194 4.331 0.192 2.822 - 6CAP H86 195 4.331 0.174 2.546 - 6CAP H87 196 4.306 0.018 2.627 - 6CAP H88 197 4.202 0.058 2.499 - 4.36802 4.36802 4.36802 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260000.0 - 197 - 1TET C1 1 3.683 1.222 1.953 - 1TET O1 2 3.791 1.181 1.902 - 1TET C2 3 3.671 1.235 2.100 - 1TET C3 4 3.550 1.266 2.161 - 1TET C4 5 3.538 1.277 2.300 - 1TET C5 6 3.647 1.255 2.386 - 1TET C6 7 3.629 1.273 2.536 - 1TET C7 8 3.683 1.178 2.631 - 1TET C8 9 3.676 1.195 2.770 - 1TET C9 10 3.601 1.305 2.818 - 1TET O2 11 3.606 1.314 2.956 - 1TET C10 12 3.650 1.445 3.010 - 1TET C11 13 3.548 1.398 2.726 - 1TET C12 14 3.563 1.386 2.589 - 1TET C13 15 3.775 1.065 2.604 - 1TET C14 16 3.896 1.045 2.673 - 1TET C15 17 3.963 0.924 2.654 - 1TET C16 18 3.918 0.833 2.561 - 1TET C17 19 3.796 0.849 2.495 - 1TET C18 20 3.728 0.965 2.519 - 1TET C19 21 3.727 0.749 2.408 - 1TET N1 22 3.653 0.809 2.297 - 1TET C20 23 3.633 0.669 2.498 - 1TET C21 24 3.774 1.231 2.331 - 1TET C22 25 3.777 1.212 2.186 - 1TET H1 26 3.464 1.278 2.095 - 1TET H2 27 3.440 1.302 2.340 - 1TET H3 28 3.716 1.120 2.837 - 1TET H4 29 3.564 1.512 3.019 - 1TET H5 30 3.722 1.502 2.953 - 1TET H6 31 3.684 1.423 3.111 - 1TET H7 32 3.503 1.488 2.768 - 1TET H8 33 3.518 1.452 2.516 - 1TET H9 34 3.934 1.129 2.729 - 1TET H10 35 4.056 0.907 2.708 - 1TET H11 36 3.979 0.743 2.564 - 1TET H12 37 3.633 0.988 2.474 - 1TET H13 38 3.810 0.692 2.362 - 1TET H14 39 3.556 0.834 2.316 - 1TET H15 40 3.555 0.731 2.544 - 1TET H16 41 3.699 0.623 2.572 - 1TET H17 42 3.581 0.591 2.442 - 1TET H18 43 3.861 1.209 2.392 - 1TET H19 44 3.871 1.182 2.139 - 2TET C23 45 3.684 0.814 2.162 - 2TET O3 46 3.796 0.768 2.128 - 2TET C24 47 3.582 0.854 2.064 - 2TET C25 48 3.464 0.931 2.094 - 2TET C26 49 3.370 0.951 2.001 - 2TET C27 50 3.379 0.899 1.871 - 2TET C28 51 3.269 0.913 1.777 - 2TET C29 52 3.130 0.906 1.818 - 2TET C30 53 3.028 0.939 1.720 - 2TET C31 54 3.064 0.976 1.590 - 2TET O4 55 2.974 1.021 1.495 - 2TET C32 56 2.854 1.075 1.542 - 2TET C33 57 3.197 0.986 1.555 - 2TET C34 58 3.298 0.963 1.652 - 2TET C35 59 3.086 0.863 1.948 - 2TET C36 60 3.023 0.953 2.030 - 2TET C37 61 2.970 0.903 2.150 - 2TET C38 62 2.986 0.772 2.197 - 2TET C39 63 3.059 0.686 2.109 - 2TET C40 64 3.108 0.732 1.990 - 2TET C41 65 3.080 0.547 2.156 - 2TET N2 66 3.224 0.502 2.162 - 2TET C42 67 3.009 0.450 2.064 - 2TET C43 68 3.496 0.831 1.834 - 2TET C44 69 3.598 0.812 1.928 - 2TET H20 70 3.456 0.973 2.194 - 2TET H21 71 3.281 1.002 2.036 - 2TET H22 72 2.924 0.939 1.750 - 2TET H23 73 2.786 0.995 1.572 - 2TET H24 74 2.798 1.114 1.456 - 2TET H25 75 2.873 1.155 1.614 - 2TET H26 76 3.214 1.012 1.452 - 2TET H27 77 3.399 0.981 1.620 - 2TET H28 78 3.016 1.055 1.994 - 2TET H29 79 2.912 0.967 2.217 - 2TET H30 80 2.936 0.735 2.286 - 2TET H31 81 3.172 0.669 1.931 - 2TET H32 82 3.047 0.531 2.258 - 2TET H33 83 3.291 0.567 2.121 - 2TET H34 84 3.009 0.348 2.104 - 2TET H35 85 3.061 0.455 1.967 - 2TET H36 86 2.905 0.475 2.048 - 2TET H37 87 3.505 0.773 1.743 - 2TET H38 88 3.684 0.753 1.895 - 3TET C45 89 3.277 0.402 2.239 - 3TET O5 90 3.204 0.350 2.327 - 3TET C46 91 3.421 0.374 2.230 - 3TET C47 92 3.485 0.299 2.330 - 3TET C48 93 3.628 0.294 2.332 - 3TET C49 94 3.700 0.348 2.225 - 3TET C50 95 3.853 0.334 2.227 - 3TET C51 96 3.922 0.211 2.236 - 3TET C52 97 4.064 0.207 2.229 - 3TET C53 98 4.139 0.321 2.202 - 3TET O6 99 4.276 0.310 2.189 - 3TET C54 100 4.343 0.415 2.117 - 3TET C55 101 4.072 0.441 2.188 - 3TET C56 102 3.932 0.444 2.200 - 3TET C57 103 3.855 0.081 2.256 - 3TET C58 104 3.747 0.044 2.172 - 3TET C59 105 3.682 -0.082 2.177 - 3TET C60 106 3.722 -0.178 2.275 - 3TET C61 107 3.826 -0.144 2.364 - 3TET C62 108 3.886 -0.012 2.354 - 3TET C63 109 3.854 -0.248 2.467 - 3TET N3 110 3.866 -0.183 2.598 - 3TET C64 111 3.991 -0.317 2.439 - 3TET C65 112 3.640 0.417 2.126 - 3TET C66 113 3.500 0.435 2.125 - 3TET H39 114 3.430 0.258 2.414 - 3TET H40 115 3.671 0.236 2.413 - 3TET H41 116 4.110 0.109 2.239 - 3TET H42 117 4.446 0.377 2.108 - 3TET H43 118 4.338 0.510 2.170 - 3TET H44 119 4.311 0.430 2.013 - 3TET H45 120 4.122 0.533 2.156 - 3TET H46 121 3.897 0.544 2.175 - 3TET H47 122 3.725 0.120 2.098 - 3TET H48 123 3.605 -0.105 2.104 - 3TET H49 124 3.687 -0.280 2.277 - 3TET H50 125 3.973 -0.003 2.418 - 3TET H51 126 3.778 -0.327 2.468 - 3TET H52 127 3.919 -0.097 2.608 - 3TET H53 128 3.988 -0.413 2.492 - 3TET H54 129 4.082 -0.265 2.471 - 3TET H55 130 4.004 -0.337 2.332 - 3TET H56 131 3.706 0.448 2.047 - 3TET H57 132 3.463 0.498 2.045 - 4TET C67 133 3.807 -0.232 2.712 - 4TET O7 134 3.755 -0.345 2.710 - 4TET C68 135 3.800 -0.156 2.840 - 4TET C69 136 3.766 -0.224 2.962 - 4TET C70 137 3.758 -0.156 3.084 - 4TET C71 138 3.763 -0.020 3.080 - 4TET C72 139 3.739 0.052 3.209 - 4TET C73 140 3.827 0.145 3.268 - 4TET C74 141 3.793 0.209 3.392 - 4TET C75 142 3.668 0.185 3.450 - 4TET O8 143 3.610 0.247 3.560 - 4TET C76 144 3.695 0.303 3.658 - 4TET C77 145 3.589 0.086 3.401 - 4TET C78 146 3.623 0.020 3.281 - 4TET C79 147 3.953 0.181 3.189 - 4TET C80 148 3.997 0.318 3.187 - 4TET C81 149 4.112 0.363 3.126 - 4TET C82 150 4.185 0.272 3.044 - 4TET C83 151 4.148 0.137 3.043 - 4TET C84 152 4.035 0.090 3.119 - 4TET C85 153 4.221 0.039 2.958 - 4TET N4 154 4.134 0.006 2.842 - 4TET C86 155 4.255 -0.086 3.040 - 4TET C87 156 3.781 0.050 2.960 - 4TET C88 157 3.802 -0.015 2.840 - 4TET H58 158 3.748 -0.329 2.975 - 4TET H59 159 3.733 -0.213 3.173 - 4TET H60 160 3.860 0.282 3.438 - 4TET H61 161 3.640 0.362 3.732 - 4TET H62 162 3.765 0.371 3.611 - 4TET H63 163 3.749 0.222 3.708 - 4TET H64 164 3.496 0.073 3.457 - 4TET H65 165 3.557 -0.055 3.239 - 4TET H66 166 3.935 0.380 3.252 - 4TET H67 167 4.146 0.465 3.144 - 4TET H68 168 4.266 0.313 2.985 - 4TET H69 169 4.000 -0.012 3.115 - 4TET H70 170 4.313 0.090 2.928 - 4TET H71 171 4.046 0.057 2.841 - 4TET H72 172 4.171 -0.153 3.058 - 4TET H73 173 4.297 -0.063 3.139 - 4TET H74 174 4.330 -0.150 2.992 - 4TET H75 175 3.771 0.158 2.958 - 4TET H76 176 3.826 0.037 2.747 - 5CAP C89 177 3.574 1.243 1.736 - 5CAP O9 178 3.571 1.256 1.880 - 5CAP H77 179 3.478 1.286 1.705 - 5CAP H78 180 3.574 1.140 1.700 - 5CAP H79 181 3.652 1.298 1.683 - 6CAP C90 182 4.305 0.053 2.461 - 6CAP C91 183 4.373 -0.025 2.575 - 6CAP C92 184 4.528 0.009 2.582 - 6CAP C93 185 4.373 -0.180 2.543 - 6CAP O10 186 4.317 -0.005 2.704 - 6CAP C94 187 4.188 -0.011 2.722 - 6CAP O11 188 4.100 -0.025 2.640 - 6CAP H80 189 4.266 0.146 2.504 - 6CAP H81 190 4.222 -0.004 2.420 - 6CAP H82 191 4.380 0.072 2.384 - 6CAP H83 192 4.536 0.115 2.610 - 6CAP H84 193 4.581 -0.008 2.489 - 6CAP H85 194 4.572 -0.050 2.662 - 6CAP H86 195 4.396 -0.238 2.634 - 6CAP H87 196 4.275 -0.216 2.509 - 6CAP H88 197 4.441 -0.213 2.464 - 4.36941 4.36941 4.36941 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44000.0 - 197 - 1TET C1 1 3.603 1.161 1.966 - 1TET O1 2 3.498 1.180 1.905 - 1TET C2 3 3.611 1.214 2.104 - 1TET C3 4 3.494 1.238 2.182 - 1TET C4 5 3.493 1.302 2.306 - 1TET C5 6 3.616 1.348 2.357 - 1TET C6 7 3.619 1.411 2.490 - 1TET C7 8 3.712 1.376 2.587 - 1TET C8 9 3.709 1.447 2.712 - 1TET C9 10 3.624 1.552 2.735 - 1TET O2 11 3.624 1.627 2.853 - 1TET C10 12 3.701 1.572 2.967 - 1TET C11 13 3.534 1.583 2.632 - 1TET C12 14 3.534 1.522 2.510 - 1TET C13 15 3.808 1.269 2.572 - 1TET C14 16 3.942 1.300 2.604 - 1TET C15 17 4.042 1.204 2.600 - 1TET C16 18 4.013 1.073 2.562 - 1TET C17 19 3.884 1.036 2.521 - 1TET C18 20 3.786 1.137 2.523 - 1TET C19 21 3.850 0.890 2.486 - 1TET N1 22 3.730 0.879 2.395 - 1TET C20 23 3.802 0.822 2.617 - 1TET C21 24 3.733 1.327 2.288 - 1TET C22 25 3.736 1.263 2.160 - 1TET H1 26 3.398 1.217 2.136 - 1TET H2 27 3.400 1.313 2.361 - 1TET H3 28 3.776 1.409 2.788 - 1TET H4 29 3.673 1.621 3.061 - 1TET H5 30 3.808 1.589 2.948 - 1TET H6 31 3.678 1.467 2.983 - 1TET H7 32 3.459 1.659 2.650 - 1TET H8 33 3.468 1.547 2.428 - 1TET H9 34 3.964 1.400 2.639 - 1TET H10 35 4.141 1.233 2.633 - 1TET H11 36 4.096 1.003 2.568 - 1TET H12 37 3.681 1.113 2.514 - 1TET H13 38 3.933 0.830 2.448 - 1TET H14 39 3.639 0.885 2.438 - 1TET H15 40 3.728 0.885 2.668 - 1TET H16 41 3.883 0.801 2.688 - 1TET H17 42 3.753 0.726 2.599 - 1TET H18 43 3.828 1.361 2.328 - 1TET H19 44 3.833 1.257 2.112 - 2TET C23 45 3.742 0.875 2.255 - 2TET O3 46 3.850 0.843 2.204 - 2TET C24 47 3.624 0.860 2.168 - 2TET C25 48 3.622 0.779 2.052 - 2TET C26 49 3.501 0.760 1.972 - 2TET C27 50 3.383 0.814 2.016 - 2TET C28 51 3.256 0.803 1.934 - 2TET C29 52 3.123 0.799 1.983 - 2TET C30 53 3.013 0.812 1.902 - 2TET C31 54 3.031 0.816 1.768 - 2TET O4 55 2.912 0.827 1.688 - 2TET C32 56 2.904 0.910 1.570 - 2TET C33 57 3.158 0.805 1.712 - 2TET C34 58 3.276 0.801 1.796 - 2TET C35 59 3.094 0.783 2.124 - 2TET C36 60 3.010 0.869 2.196 - 2TET C37 61 2.993 0.859 2.334 - 2TET C38 62 3.059 0.753 2.399 - 2TET C39 63 3.139 0.663 2.329 - 2TET C40 64 3.148 0.679 2.191 - 2TET C41 65 3.207 0.548 2.404 - 2TET N2 66 3.344 0.522 2.369 - 2TET C42 67 3.126 0.422 2.376 - 2TET C43 68 3.391 0.890 2.136 - 2TET C44 69 3.505 0.913 2.206 - 2TET H20 70 3.715 0.739 2.014 - 2TET H21 71 3.495 0.698 1.883 - 2TET H22 72 2.909 0.810 1.933 - 2TET H23 73 2.939 0.857 1.481 - 2TET H24 74 2.958 1.004 1.581 - 2TET H25 75 2.798 0.933 1.555 - 2TET H26 76 3.178 0.810 1.605 - 2TET H27 77 3.373 0.796 1.745 - 2TET H28 78 2.971 0.960 2.152 - 2TET H29 79 2.932 0.929 2.389 - 2TET H30 80 3.041 0.741 2.506 - 2TET H31 81 3.200 0.603 2.133 - 2TET H32 82 3.203 0.565 2.511 - 2TET H33 83 3.381 0.549 2.278 - 2TET H34 84 3.174 0.343 2.436 - 2TET H35 85 3.123 0.389 2.272 - 2TET H36 86 3.023 0.434 2.408 - 2TET H37 87 3.301 0.939 2.172 - 2TET H38 88 3.498 0.978 2.291 - 3TET C45 89 3.431 0.452 2.455 - 3TET O5 90 3.393 0.406 2.560 - 3TET C46 91 3.567 0.432 2.410 - 3TET C47 92 3.646 0.331 2.476 - 3TET C48 93 3.785 0.314 2.442 - 3TET C49 94 3.840 0.390 2.334 - 3TET C50 95 3.966 0.342 2.282 - 3TET C51 96 3.990 0.218 2.220 - 3TET C52 97 4.121 0.187 2.172 - 3TET C53 98 4.222 0.283 2.187 - 3TET O6 99 4.352 0.260 2.139 - 3TET C54 100 4.384 0.153 2.051 - 3TET C55 101 4.200 0.403 2.248 - 3TET C56 102 4.073 0.438 2.291 - 3TET C57 103 3.887 0.111 2.213 - 3TET C58 104 3.762 0.138 2.148 - 3TET C59 105 3.669 0.038 2.123 - 3TET C60 106 3.689 -0.088 2.171 - 3TET C61 107 3.813 -0.116 2.238 - 3TET C62 108 3.905 -0.012 2.264 - 3TET C63 109 3.846 -0.252 2.304 - 3TET N3 110 3.818 -0.239 2.446 - 3TET C64 111 3.988 -0.302 2.293 - 3TET C65 112 3.770 0.495 2.284 - 3TET C66 113 3.630 0.517 2.314 - 3TET H39 114 3.600 0.271 2.554 - 3TET H40 115 3.847 0.236 2.486 - 3TET H41 116 4.139 0.087 2.134 - 3TET H42 117 4.479 0.181 2.005 - 3TET H43 118 4.304 0.128 1.981 - 3TET H44 119 4.404 0.059 2.105 - 3TET H45 120 4.282 0.471 2.264 - 3TET H46 121 4.061 0.537 2.333 - 3TET H47 122 3.742 0.241 2.120 - 3TET H48 123 3.571 0.053 2.078 - 3TET H49 124 3.615 -0.166 2.168 - 3TET H50 125 3.997 -0.029 2.319 - 3TET H51 126 3.777 -0.319 2.252 - 3TET H52 127 3.888 -0.189 2.501 - 3TET H53 128 3.984 -0.407 2.323 - 3TET H54 129 4.067 -0.264 2.360 - 3TET H55 130 4.019 -0.307 2.188 - 3TET H56 131 3.827 0.563 2.222 - 3TET H57 132 3.579 0.595 2.260 - 4TET C67 133 3.700 -0.255 2.510 - 4TET O7 134 3.607 -0.312 2.454 - 4TET C68 135 3.685 -0.181 2.634 - 4TET C69 136 3.617 -0.239 2.737 - 4TET C70 137 3.603 -0.178 2.862 - 4TET C71 138 3.651 -0.046 2.882 - 4TET C72 139 3.636 0.017 3.009 - 4TET C73 140 3.742 0.090 3.080 - 4TET C74 141 3.709 0.153 3.202 - 4TET C75 142 3.580 0.159 3.254 - 4TET O8 143 3.559 0.233 3.370 - 4TET C76 144 3.431 0.292 3.380 - 4TET C77 145 3.483 0.097 3.182 - 4TET C78 146 3.510 0.028 3.068 - 4TET C79 147 3.883 0.087 3.042 - 4TET C80 148 3.962 0.206 3.033 - 4TET C81 149 4.095 0.211 3.001 - 4TET C82 150 4.160 0.094 2.966 - 4TET C83 151 4.088 -0.024 2.962 - 4TET C84 152 3.948 -0.029 3.003 - 4TET C85 153 4.158 -0.143 2.913 - 4TET N4 154 4.096 -0.179 2.783 - 4TET C86 155 4.142 -0.257 3.007 - 4TET C87 156 3.713 0.015 2.775 - 4TET C88 157 3.734 -0.054 2.646 - 4TET H58 158 3.574 -0.339 2.725 - 4TET H59 159 3.562 -0.236 2.942 - 4TET H60 160 3.783 0.199 3.267 - 4TET H61 161 3.413 0.359 3.296 - 4TET H62 162 3.420 0.357 3.467 - 4TET H63 163 3.347 0.222 3.394 - 4TET H64 164 3.378 0.108 3.205 - 4TET H65 165 3.429 -0.023 3.016 - 4TET H66 166 3.912 0.295 3.070 - 4TET H67 167 4.160 0.299 3.008 - 4TET H68 168 4.262 0.100 2.931 - 4TET H69 169 3.884 -0.116 2.996 - 4TET H70 170 4.264 -0.137 2.888 - 4TET H71 171 3.995 -0.197 2.781 - 4TET H72 172 4.203 -0.338 2.966 - 4TET H73 173 4.041 -0.299 3.016 - 4TET H74 174 4.176 -0.231 3.108 - 4TET H75 175 3.747 0.117 2.795 - 4TET H76 176 3.795 -0.013 2.566 - 5CAP C89 177 3.704 1.044 1.786 - 5CAP O9 178 3.716 1.107 1.910 - 5CAP H77 179 3.628 0.965 1.782 - 5CAP H78 180 3.798 0.992 1.765 - 5CAP H79 181 3.684 1.110 1.701 - 6CAP C90 182 4.313 0.006 2.444 - 6CAP C91 183 4.276 0.059 2.580 - 6CAP C92 184 4.154 0.154 2.566 - 6CAP C93 185 4.393 0.126 2.643 - 6CAP O10 186 4.253 -0.045 2.674 - 6CAP C94 187 4.144 -0.126 2.667 - 6CAP O11 188 4.064 -0.137 2.576 - 6CAP H80 189 4.402 -0.057 2.456 - 6CAP H81 190 4.335 0.092 2.382 - 6CAP H82 191 4.227 -0.052 2.410 - 6CAP H83 192 4.110 0.191 2.659 - 6CAP H84 193 4.081 0.097 2.508 - 6CAP H85 194 4.177 0.240 2.504 - 6CAP H86 195 4.417 0.222 2.597 - 6CAP H87 196 4.356 0.155 2.741 - 6CAP H88 197 4.475 0.054 2.653 - 4.39263 4.39263 4.39263 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72000.0 - 197 - 1TET C1 1 3.597 1.590 2.583 - 1TET O1 2 3.548 1.586 2.468 - 1TET C2 3 3.645 1.463 2.646 - 1TET C3 4 3.621 1.334 2.594 - 1TET C4 5 3.659 1.218 2.668 - 1TET C5 6 3.732 1.233 2.790 - 1TET C6 7 3.773 1.115 2.864 - 1TET C7 8 3.846 1.008 2.811 - 1TET C8 9 3.877 0.893 2.895 - 1TET C9 10 3.821 0.890 3.024 - 1TET O2 11 3.857 0.778 3.092 - 1TET C10 12 3.811 0.766 3.229 - 1TET C11 13 3.754 1.004 3.076 - 1TET C12 14 3.730 1.116 2.997 - 1TET C13 15 3.905 1.001 2.677 - 1TET C14 16 3.968 1.114 2.621 - 1TET C15 17 4.017 1.102 2.492 - 1TET C16 18 4.007 0.977 2.426 - 1TET C17 19 3.955 0.861 2.481 - 1TET C18 20 3.900 0.879 2.614 - 1TET C19 21 3.966 0.727 2.404 - 1TET N1 22 3.841 0.703 2.328 - 1TET C20 23 3.987 0.606 2.491 - 1TET C21 24 3.746 1.360 2.843 - 1TET C22 25 3.704 1.472 2.773 - 1TET H1 26 3.573 1.324 2.497 - 1TET H2 27 3.647 1.121 2.621 - 1TET H3 28 3.922 0.801 2.857 - 1TET H4 29 3.845 0.853 3.286 - 1TET H5 30 3.854 0.673 3.268 - 1TET H6 31 3.703 0.763 3.248 - 1TET H7 32 3.715 0.999 3.177 - 1TET H8 33 3.659 1.193 3.025 - 1TET H9 34 3.980 1.210 2.670 - 1TET H10 35 4.057 1.190 2.445 - 1TET H11 36 4.059 0.973 2.331 - 1TET H12 37 3.850 0.796 2.664 - 1TET H13 38 4.050 0.741 2.335 - 1TET H14 39 3.762 0.698 2.392 - 1TET H15 40 4.036 0.522 2.440 - 1TET H16 41 3.897 0.565 2.534 - 1TET H17 42 4.044 0.636 2.578 - 1TET H18 43 3.792 1.378 2.939 - 1TET H19 44 3.706 1.565 2.829 - 2TET C23 45 3.824 0.679 2.193 - 2TET O3 46 3.919 0.663 2.121 - 2TET C24 47 3.689 0.684 2.132 - 2TET C25 48 3.663 0.618 2.015 - 2TET C26 49 3.535 0.618 1.962 - 2TET C27 50 3.433 0.693 2.022 - 2TET C28 51 3.294 0.707 1.972 - 2TET C29 52 3.175 0.704 2.045 - 2TET C30 53 3.052 0.738 1.983 - 2TET C31 54 3.047 0.782 1.850 - 2TET O4 55 2.930 0.830 1.791 - 2TET C32 56 2.935 0.965 1.745 - 2TET C33 57 3.168 0.772 1.773 - 2TET C34 58 3.286 0.741 1.832 - 2TET C35 59 3.167 0.671 2.190 - 2TET C36 60 3.094 0.755 2.277 - 2TET C37 61 3.096 0.736 2.415 - 2TET C38 62 3.165 0.632 2.473 - 2TET C39 63 3.230 0.544 2.388 - 2TET C40 64 3.233 0.566 2.247 - 2TET C41 65 3.305 0.424 2.446 - 2TET N2 66 3.408 0.376 2.352 - 2TET C42 67 3.214 0.304 2.476 - 2TET C43 68 3.455 0.758 2.151 - 2TET C44 69 3.586 0.755 2.199 - 2TET H20 70 3.741 0.557 1.970 - 2TET H21 71 3.515 0.547 1.882 - 2TET H22 72 2.957 0.738 2.037 - 2TET H23 73 2.835 1.007 1.736 - 2TET H24 74 2.981 0.972 1.646 - 2TET H25 75 2.995 1.028 1.812 - 2TET H26 76 3.162 0.799 1.668 - 2TET H27 77 3.374 0.735 1.768 - 2TET H28 78 3.042 0.839 2.231 - 2TET H29 79 3.044 0.809 2.476 - 2TET H30 80 3.161 0.619 2.580 - 2TET H31 81 3.274 0.492 2.180 - 2TET H32 82 3.345 0.456 2.542 - 2TET H33 83 3.369 0.319 2.277 - 2TET H34 84 3.129 0.339 2.536 - 2TET H35 85 3.270 0.233 2.537 - 2TET H36 86 3.170 0.267 2.382 - 2TET H37 87 3.387 0.827 2.199 - 2TET H38 88 3.611 0.803 2.294 - 3TET C45 89 3.538 0.423 2.352 - 3TET O5 90 3.571 0.514 2.430 - 3TET C46 91 3.638 0.369 2.256 - 3TET C47 92 3.777 0.374 2.286 - 3TET C48 93 3.873 0.319 2.199 - 3TET C49 94 3.832 0.245 2.091 - 3TET C50 95 3.924 0.198 1.990 - 3TET C51 96 3.936 0.063 1.938 - 3TET C52 97 4.015 0.031 1.825 - 3TET C53 98 4.088 0.135 1.764 - 3TET O6 99 4.176 0.120 1.663 - 3TET C54 100 4.171 -0.000 1.585 - 3TET C55 101 4.080 0.262 1.816 - 3TET C56 102 4.006 0.296 1.930 - 3TET C57 103 3.860 -0.049 1.999 - 3TET C58 104 3.792 -0.138 1.920 - 3TET C59 105 3.727 -0.244 1.974 - 3TET C60 106 3.741 -0.265 2.117 - 3TET C61 107 3.813 -0.177 2.199 - 3TET C62 108 3.875 -0.074 2.134 - 3TET C63 109 3.823 -0.207 2.344 - 3TET N3 110 3.773 -0.091 2.423 - 3TET C64 111 3.972 -0.234 2.379 - 3TET C65 112 3.691 0.224 2.064 - 3TET C66 113 3.601 0.284 2.149 - 3TET H39 114 3.807 0.436 2.369 - 3TET H40 115 3.976 0.346 2.217 - 3TET H41 116 4.027 -0.072 1.792 - 3TET H42 117 4.071 -0.043 1.568 - 3TET H43 118 4.232 -0.077 1.634 - 3TET H44 119 4.221 0.013 1.489 - 3TET H45 120 4.134 0.344 1.771 - 3TET H46 121 3.997 0.396 1.971 - 3TET H47 122 3.762 -0.133 1.815 - 3TET H48 123 3.673 -0.318 1.915 - 3TET H49 124 3.706 -0.362 2.151 - 3TET H50 125 3.932 -0.005 2.196 - 3TET H51 126 3.757 -0.292 2.358 - 3TET H52 127 3.820 -0.002 2.433 - 3TET H53 128 4.042 -0.163 2.334 - 3TET H54 129 4.002 -0.332 2.340 - 3TET H55 130 3.991 -0.227 2.487 - 3TET H56 131 3.658 0.157 1.986 - 3TET H57 132 3.496 0.263 2.128 - 4TET C67 133 3.642 -0.094 2.484 - 4TET O7 134 3.589 -0.202 2.495 - 4TET C68 135 3.604 0.023 2.569 - 4TET C69 136 3.501 0.010 2.663 - 4TET C70 137 3.466 0.118 2.744 - 4TET C71 138 3.533 0.243 2.725 - 4TET C72 139 3.500 0.359 2.811 - 4TET C73 140 3.595 0.437 2.878 - 4TET C74 141 3.548 0.543 2.956 - 4TET C75 142 3.415 0.575 2.978 - 4TET O8 143 3.365 0.677 3.059 - 4TET C76 144 3.442 0.745 3.162 - 4TET C77 145 3.320 0.495 2.912 - 4TET C78 146 3.362 0.389 2.825 - 4TET C79 147 3.745 0.418 2.875 - 4TET C80 148 3.837 0.520 2.853 - 4TET C81 149 3.975 0.492 2.863 - 4TET C82 150 4.025 0.359 2.871 - 4TET C83 151 3.931 0.253 2.880 - 4TET C84 152 3.797 0.288 2.885 - 4TET C85 153 3.978 0.111 2.860 - 4TET N4 154 3.955 0.064 2.722 - 4TET C86 155 3.912 0.022 2.958 - 4TET C87 156 3.627 0.261 2.621 - 4TET C88 157 3.661 0.148 2.546 - 4TET H58 158 3.454 -0.088 2.668 - 4TET H59 159 3.389 0.095 2.817 - 4TET H60 160 3.628 0.594 3.008 - 4TET H61 161 3.376 0.815 3.215 - 4TET H62 162 3.522 0.804 3.117 - 4TET H63 163 3.480 0.669 3.232 - 4TET H64 164 3.216 0.513 2.934 - 4TET H65 165 3.291 0.330 2.769 - 4TET H66 166 3.809 0.624 2.845 - 4TET H67 167 4.048 0.572 2.864 - 4TET H68 168 4.129 0.334 2.881 - 4TET H69 169 3.728 0.204 2.886 - 4TET H70 170 4.086 0.105 2.879 - 4TET H71 171 3.860 0.049 2.687 - 4TET H72 172 3.804 0.011 2.944 - 4TET H73 173 3.930 0.059 3.060 - 4TET H74 174 3.963 -0.075 2.957 - 4TET H75 175 3.675 0.359 2.613 - 4TET H76 176 3.736 0.163 2.468 - 5CAP C89 177 3.592 1.826 2.574 - 5CAP O9 178 3.616 1.705 2.652 - 5CAP H77 179 3.655 1.905 2.617 - 5CAP H78 180 3.485 1.850 2.569 - 5CAP H79 181 3.620 1.817 2.469 - 6CAP C90 182 4.233 0.299 2.481 - 6CAP C91 183 4.267 0.159 2.544 - 6CAP C92 184 4.403 0.166 2.623 - 6CAP C93 185 4.289 0.048 2.440 - 6CAP O10 186 4.171 0.127 2.650 - 6CAP C94 187 4.037 0.107 2.625 - 6CAP O11 188 3.986 0.100 2.516 - 6CAP H80 189 4.211 0.380 2.552 - 6CAP H81 190 4.150 0.290 2.410 - 6CAP H82 191 4.317 0.327 2.416 - 6CAP H83 192 4.434 0.071 2.666 - 6CAP H84 193 4.386 0.235 2.706 - 6CAP H85 194 4.481 0.209 2.559 - 6CAP H86 195 4.188 0.016 2.409 - 6CAP H87 196 4.354 0.081 2.358 - 6CAP H88 197 4.336 -0.040 2.485 - 4.36367 4.36367 4.36367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84000.0 - 197 - 1TET C1 1 3.593 1.700 2.570 - 1TET O1 2 3.570 1.749 2.675 - 1TET C2 3 3.701 1.597 2.568 - 1TET C3 4 3.700 1.491 2.474 - 1TET C4 5 3.805 1.391 2.465 - 1TET C5 6 3.914 1.405 2.553 - 1TET C6 7 4.035 1.319 2.551 - 1TET C7 8 4.035 1.177 2.569 - 1TET C8 9 4.160 1.107 2.560 - 1TET C9 10 4.278 1.166 2.520 - 1TET O2 11 4.400 1.095 2.505 - 1TET C10 12 4.518 1.160 2.446 - 1TET C11 13 4.275 1.304 2.504 - 1TET C12 14 4.159 1.375 2.513 - 1TET C13 15 3.914 1.104 2.616 - 1TET C14 16 3.841 1.149 2.726 - 1TET C15 17 3.741 1.068 2.783 - 1TET C16 18 3.723 0.939 2.734 - 1TET C17 19 3.788 0.894 2.621 - 1TET C18 20 3.880 0.975 2.559 - 1TET C19 21 3.772 0.754 2.573 - 1TET N1 22 3.646 0.745 2.498 - 1TET C20 23 3.774 0.645 2.683 - 1TET C21 24 3.909 1.505 2.651 - 1TET C22 25 3.802 1.596 2.664 - 1TET H1 26 3.622 1.498 2.399 - 1TET H2 27 3.812 1.313 2.390 - 1TET H3 28 4.159 0.999 2.577 - 1TET H4 29 4.570 1.231 2.511 - 1TET H5 30 4.481 1.212 2.357 - 1TET H6 31 4.596 1.087 2.423 - 1TET H7 32 4.358 1.371 2.484 - 1TET H8 33 4.163 1.483 2.502 - 1TET H9 34 3.868 1.244 2.772 - 1TET H10 35 3.677 1.120 2.854 - 1TET H11 36 3.648 0.874 2.779 - 1TET H12 37 3.945 0.940 2.480 - 1TET H13 38 3.860 0.734 2.511 - 1TET H14 39 3.563 0.742 2.557 - 1TET H15 40 3.846 0.670 2.762 - 1TET H16 41 3.800 0.547 2.644 - 1TET H17 42 3.669 0.645 2.716 - 1TET H18 43 3.981 1.513 2.731 - 1TET H19 44 3.806 1.671 2.743 - 2TET C23 45 3.636 0.736 2.363 - 2TET O3 46 3.745 0.749 2.298 - 2TET C24 47 3.507 0.722 2.294 - 2TET C25 48 3.382 0.739 2.356 - 2TET C26 49 3.259 0.723 2.295 - 2TET C27 50 3.263 0.688 2.160 - 2TET C28 51 3.135 0.684 2.079 - 2TET C29 52 3.015 0.611 2.119 - 2TET C30 53 2.889 0.630 2.047 - 2TET C31 54 2.891 0.697 1.931 - 2TET O4 55 2.773 0.703 1.858 - 2TET C32 56 2.717 0.578 1.832 - 2TET C33 57 3.011 0.758 1.892 - 2TET C34 58 3.128 0.752 1.958 - 2TET C35 59 3.010 0.510 2.232 - 2TET C36 60 2.893 0.498 2.302 - 2TET C37 61 2.880 0.398 2.399 - 2TET C38 62 2.986 0.314 2.429 - 2TET C39 63 3.101 0.318 2.351 - 2TET C40 64 3.118 0.421 2.256 - 2TET C41 65 3.204 0.212 2.383 - 2TET N2 66 3.334 0.233 2.316 - 2TET C42 67 3.152 0.073 2.339 - 2TET C43 68 3.381 0.659 2.094 - 2TET C44 69 3.503 0.677 2.160 - 2TET H20 70 3.381 0.776 2.459 - 2TET H21 71 3.163 0.741 2.342 - 2TET H22 72 2.806 0.572 2.084 - 2TET H23 73 2.656 0.578 1.741 - 2TET H24 74 2.657 0.552 1.919 - 2TET H25 75 2.796 0.503 1.821 - 2TET H26 76 3.018 0.809 1.796 - 2TET H27 77 3.213 0.806 1.917 - 2TET H28 78 2.810 0.567 2.303 - 2TET H29 79 2.785 0.385 2.449 - 2TET H30 80 2.975 0.237 2.505 - 2TET H31 81 3.206 0.425 2.192 - 2TET H32 82 3.222 0.206 2.491 - 2TET H33 83 3.351 0.178 2.232 - 2TET H34 84 3.223 -0.006 2.366 - 2TET H35 85 3.134 0.079 2.231 - 2TET H36 86 3.058 0.036 2.380 - 2TET H37 87 3.383 0.634 1.988 - 2TET H38 88 3.592 0.651 2.103 - 3TET C45 89 3.429 0.328 2.357 - 3TET O5 90 3.400 0.398 2.450 - 3TET C46 91 3.547 0.343 2.281 - 3TET C47 92 3.652 0.407 2.330 - 3TET C48 93 3.768 0.430 2.257 - 3TET C49 94 3.776 0.388 2.126 - 3TET C50 95 3.903 0.418 2.049 - 3TET C51 96 3.969 0.325 1.963 - 3TET C52 97 4.074 0.369 1.885 - 3TET C53 98 4.119 0.502 1.886 - 3TET O6 99 4.212 0.553 1.801 - 3TET C54 100 4.165 0.574 1.667 - 3TET C55 101 4.051 0.595 1.966 - 3TET C56 102 3.945 0.551 2.045 - 3TET C57 103 3.947 0.179 1.960 - 3TET C58 104 3.956 0.098 1.843 - 3TET C59 105 3.938 -0.041 1.857 - 3TET C60 106 3.906 -0.102 1.979 - 3TET C61 107 3.899 -0.022 2.092 - 3TET C62 108 3.915 0.118 2.081 - 3TET C63 109 3.870 -0.088 2.222 - 3TET N3 110 3.836 -0.001 2.330 - 3TET C64 111 3.995 -0.167 2.254 - 3TET C65 112 3.665 0.321 2.071 - 3TET C66 113 3.552 0.301 2.145 - 3TET H39 114 3.651 0.430 2.436 - 3TET H40 115 3.854 0.469 2.310 - 3TET H41 116 4.125 0.299 1.819 - 3TET H42 117 4.096 0.660 1.676 - 3TET H43 118 4.116 0.485 1.629 - 3TET H44 119 4.248 0.602 1.602 - 3TET H45 120 4.090 0.697 1.964 - 3TET H46 121 3.883 0.623 2.097 - 3TET H47 122 3.981 0.129 1.742 - 3TET H48 123 3.939 -0.101 1.766 - 3TET H49 124 3.893 -0.210 1.989 - 3TET H50 125 3.912 0.172 2.175 - 3TET H51 126 3.786 -0.156 2.205 - 3TET H52 127 3.914 0.017 2.394 - 3TET H53 128 3.984 -0.210 2.354 - 3TET H54 129 4.081 -0.102 2.254 - 3TET H55 130 4.013 -0.249 2.183 - 3TET H56 131 3.672 0.288 1.968 - 3TET H57 132 3.464 0.255 2.102 - 4TET C67 133 3.708 0.037 2.369 - 4TET O7 134 3.612 0.019 2.295 - 4TET C68 135 3.678 0.100 2.497 - 4TET C69 136 3.557 0.082 2.560 - 4TET C70 137 3.528 0.150 2.674 - 4TET C71 138 3.628 0.220 2.744 - 4TET C72 139 3.594 0.295 2.870 - 4TET C73 140 3.674 0.294 2.986 - 4TET C74 141 3.636 0.381 3.090 - 4TET C75 142 3.527 0.472 3.078 - 4TET O8 143 3.478 0.555 3.177 - 4TET C76 144 3.523 0.520 3.306 - 4TET C77 145 3.453 0.464 2.966 - 4TET C78 146 3.480 0.378 2.866 - 4TET C79 147 3.795 0.211 3.004 - 4TET C80 148 3.914 0.261 3.067 - 4TET C81 149 4.032 0.183 3.086 - 4TET C82 150 4.023 0.061 3.030 - 4TET C83 151 3.912 0.001 2.969 - 4TET C84 152 3.796 0.073 2.965 - 4TET C85 153 3.922 -0.131 2.908 - 4TET N4 154 3.916 -0.113 2.761 - 4TET C86 155 3.827 -0.233 2.962 - 4TET C87 156 3.754 0.220 2.690 - 4TET C88 157 3.780 0.169 2.566 - 4TET H58 158 3.480 0.018 2.517 - 4TET H59 159 3.424 0.144 2.704 - 4TET H60 160 3.696 0.384 3.180 - 4TET H61 161 3.631 0.533 3.319 - 4TET H62 162 3.495 0.420 3.337 - 4TET H63 163 3.476 0.587 3.379 - 4TET H64 164 3.369 0.532 2.958 - 4TET H65 165 3.422 0.378 2.774 - 4TET H66 166 3.917 0.365 3.098 - 4TET H67 167 4.124 0.227 3.124 - 4TET H68 168 4.113 0.002 3.025 - 4TET H69 169 3.713 0.021 2.920 - 4TET H70 170 4.021 -0.171 2.934 - 4TET H71 171 3.832 -0.070 2.722 - 4TET H72 172 3.839 -0.329 2.914 - 4TET H73 173 3.722 -0.205 2.949 - 4TET H74 174 3.839 -0.247 3.070 - 4TET H75 175 3.837 0.265 2.743 - 4TET H76 176 3.883 0.171 2.532 - 5CAP C89 177 3.442 1.842 2.450 - 5CAP O9 178 3.527 1.726 2.454 - 5CAP H77 179 3.495 1.935 2.470 - 5CAP H78 180 3.357 1.839 2.516 - 5CAP H79 181 3.409 1.846 2.346 - 6CAP C90 182 4.385 -0.090 2.759 - 6CAP C91 183 4.261 -0.056 2.679 - 6CAP C92 184 4.297 -0.090 2.534 - 6CAP C93 185 4.239 0.091 2.708 - 6CAP O10 186 4.149 -0.125 2.728 - 6CAP C94 187 4.023 -0.092 2.682 - 6CAP O11 188 3.996 -0.048 2.567 - 6CAP H80 189 4.467 -0.018 2.745 - 6CAP H81 190 4.419 -0.192 2.739 - 6CAP H82 191 4.368 -0.086 2.866 - 6CAP H83 192 4.392 -0.038 2.514 - 6CAP H84 193 4.228 -0.046 2.462 - 6CAP H85 194 4.311 -0.198 2.524 - 6CAP H86 195 4.148 0.131 2.661 - 6CAP H87 196 4.233 0.109 2.815 - 6CAP H88 197 4.316 0.154 2.664 - 4.35295 4.35295 4.35295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98000.0 - 197 - 1TET C1 1 4.284 1.316 2.504 - 1TET O1 2 4.391 1.292 2.555 - 1TET C2 3 4.164 1.273 2.572 - 1TET C3 4 4.171 1.164 2.666 - 1TET C4 5 4.061 1.126 2.743 - 1TET C5 6 3.943 1.198 2.727 - 1TET C6 7 3.819 1.168 2.807 - 1TET C7 8 3.689 1.158 2.749 - 1TET C8 9 3.577 1.158 2.830 - 1TET C9 10 3.587 1.174 2.967 - 1TET O2 11 3.473 1.164 3.036 - 1TET C10 12 3.464 1.235 3.160 - 1TET C11 13 3.717 1.173 3.029 - 1TET C12 14 3.830 1.170 2.945 - 1TET C13 15 3.668 1.151 2.605 - 1TET C14 16 3.751 1.071 2.527 - 1TET C15 17 3.733 1.060 2.392 - 1TET C16 18 3.650 1.148 2.326 - 1TET C17 19 3.558 1.229 2.403 - 1TET C18 20 3.574 1.235 2.542 - 1TET C19 21 3.463 1.313 2.328 - 1TET N1 22 3.376 1.210 2.268 - 1TET C20 23 3.527 1.413 2.227 - 1TET C21 24 3.935 1.304 2.637 - 1TET C22 25 4.040 1.343 2.559 - 1TET H1 26 4.260 1.104 2.686 - 1TET H2 27 4.068 1.043 2.814 - 1TET H3 28 3.478 1.140 2.790 - 1TET H4 29 3.504 1.171 3.240 - 1TET H5 30 3.357 1.245 3.181 - 1TET H6 31 3.511 1.333 3.157 - 1TET H7 32 3.719 1.174 3.137 - 1TET H8 33 3.926 1.174 2.996 - 1TET H9 34 3.819 0.998 2.572 - 1TET H10 35 3.786 0.983 2.335 - 1TET H11 36 3.628 1.137 2.221 - 1TET H12 37 3.519 1.308 2.603 - 1TET H13 38 3.406 1.375 2.398 - 1TET H14 39 3.403 1.113 2.283 - 1TET H15 40 3.466 1.502 2.216 - 1TET H16 41 3.542 1.361 2.132 - 1TET H17 42 3.622 1.454 2.265 - 1TET H18 43 3.842 1.359 2.631 - 1TET H19 44 4.031 1.416 2.479 - 2TET C23 45 3.271 1.233 2.186 - 2TET O3 46 3.222 1.350 2.185 - 2TET C24 47 3.216 1.130 2.098 - 2TET C25 48 3.285 1.006 2.076 - 2TET C26 49 3.219 0.902 2.008 - 2TET C27 50 3.089 0.912 1.963 - 2TET C28 51 3.026 0.803 1.886 - 2TET C29 52 3.012 0.668 1.938 - 2TET C30 53 2.939 0.573 1.857 - 2TET C31 54 2.888 0.601 1.731 - 2TET O4 55 2.821 0.495 1.683 - 2TET C32 56 2.729 0.526 1.580 - 2TET C33 57 2.910 0.731 1.682 - 2TET C34 58 2.976 0.828 1.761 - 2TET C35 59 3.061 0.623 2.062 - 2TET C36 60 3.013 0.702 2.174 - 2TET C37 61 3.046 0.666 2.303 - 2TET C38 62 3.114 0.549 2.326 - 2TET C39 63 3.160 0.472 2.218 - 2TET C40 64 3.136 0.512 2.084 - 2TET C41 65 3.245 0.344 2.240 - 2TET N2 66 3.375 0.341 2.181 - 2TET C42 67 3.161 0.223 2.208 - 2TET C43 68 3.021 1.032 1.986 - 2TET C44 69 3.083 1.142 2.051 - 2TET H20 70 3.385 0.990 2.118 - 2TET H21 71 3.278 0.813 1.990 - 2TET H22 72 2.924 0.470 1.890 - 2TET H23 73 2.768 0.560 1.484 - 2TET H24 74 2.663 0.602 1.623 - 2TET H25 75 2.673 0.437 1.553 - 2TET H26 76 2.874 0.749 1.581 - 2TET H27 77 2.998 0.925 1.717 - 2TET H28 78 2.966 0.794 2.146 - 2TET H29 79 3.001 0.716 2.389 - 2TET H30 80 3.128 0.509 2.426 - 2TET H31 81 3.177 0.453 2.003 - 2TET H32 82 3.266 0.341 2.348 - 2TET H33 83 3.380 0.322 2.080 - 2TET H34 84 3.076 0.211 2.274 - 2TET H35 85 3.220 0.132 2.211 - 2TET H36 86 3.126 0.230 2.105 - 2TET H37 87 2.922 1.041 1.942 - 2TET H38 88 3.021 1.228 2.069 - 3TET C45 89 3.493 0.350 2.249 - 3TET O5 90 3.504 0.369 2.366 - 3TET C46 91 3.618 0.318 2.179 - 3TET C47 92 3.739 0.370 2.222 - 3TET C48 93 3.859 0.337 2.161 - 3TET C49 94 3.864 0.245 2.054 - 3TET C50 95 3.986 0.223 1.980 - 3TET C51 96 4.040 0.097 1.931 - 3TET C52 97 4.144 0.098 1.844 - 3TET C53 98 4.203 0.217 1.797 - 3TET O6 99 4.305 0.213 1.709 - 3TET C54 100 4.361 0.340 1.674 - 3TET C55 101 4.146 0.336 1.844 - 3TET C56 102 4.042 0.341 1.932 - 3TET C57 103 3.977 -0.032 1.970 - 3TET C58 104 3.964 -0.143 1.880 - 3TET C59 105 3.926 -0.268 1.928 - 3TET C60 106 3.896 -0.293 2.063 - 3TET C61 107 3.904 -0.186 2.152 - 3TET C62 108 3.946 -0.055 2.106 - 3TET C63 109 3.887 -0.208 2.302 - 3TET N3 110 3.812 -0.100 2.364 - 3TET C64 111 4.015 -0.240 2.381 - 3TET C65 112 3.742 0.198 2.005 - 3TET C66 113 3.619 0.235 2.064 - 3TET H39 114 3.742 0.436 2.308 - 3TET H40 115 3.955 0.375 2.196 - 3TET H41 116 4.175 -0.002 1.811 - 3TET H42 117 4.294 0.402 1.614 - 3TET H43 118 4.452 0.312 1.620 - 3TET H44 119 4.387 0.386 1.770 - 3TET H45 120 4.163 0.437 1.811 - 3TET H46 121 4.000 0.440 1.944 - 3TET H47 122 4.000 -0.135 1.777 - 3TET H48 123 3.918 -0.347 1.854 - 3TET H49 124 3.875 -0.389 2.104 - 3TET H50 125 3.975 0.021 2.178 - 3TET H51 126 3.823 -0.296 2.318 - 3TET H52 127 3.834 -0.006 2.330 - 3TET H53 128 3.994 -0.243 2.488 - 3TET H54 129 4.088 -0.159 2.366 - 3TET H55 130 4.058 -0.335 2.348 - 3TET H56 131 3.743 0.134 1.918 - 3TET H57 132 3.531 0.195 2.014 - 4TET C67 133 3.736 -0.116 2.478 - 4TET O7 134 3.700 -0.230 2.514 - 4TET C68 135 3.705 0.007 2.559 - 4TET C69 136 3.649 -0.003 2.684 - 4TET C70 137 3.625 0.110 2.764 - 4TET C71 138 3.666 0.236 2.728 - 4TET C72 139 3.670 0.350 2.819 - 4TET C73 140 3.699 0.342 2.958 - 4TET C74 141 3.679 0.455 3.039 - 4TET C75 142 3.623 0.573 2.994 - 4TET O8 143 3.615 0.673 3.087 - 4TET C76 144 3.544 0.793 3.051 - 4TET C77 145 3.604 0.579 2.854 - 4TET C78 146 3.622 0.473 2.770 - 4TET C79 147 3.753 0.220 3.019 - 4TET C80 148 3.688 0.166 3.136 - 4TET C81 149 3.730 0.054 3.203 - 4TET C82 150 3.838 -0.016 3.153 - 4TET C83 151 3.908 0.029 3.042 - 4TET C84 152 3.871 0.156 2.982 - 4TET C85 153 4.025 -0.048 2.988 - 4TET N4 154 4.146 0.034 3.006 - 4TET C86 155 4.004 -0.090 2.841 - 4TET C87 156 3.719 0.247 2.595 - 4TET C88 157 3.741 0.130 2.515 - 4TET H58 158 3.611 -0.097 2.724 - 4TET H59 159 3.573 0.105 2.859 - 4TET H60 160 3.709 0.452 3.143 - 4TET H61 161 3.572 0.826 2.951 - 4TET H62 162 3.572 0.872 3.120 - 4TET H63 163 3.435 0.784 3.058 - 4TET H64 164 3.566 0.673 2.815 - 4TET H65 165 3.616 0.487 2.662 - 4TET H66 166 3.597 0.211 3.174 - 4TET H67 167 3.685 0.019 3.295 - 4TET H68 168 3.869 -0.107 3.203 - 4TET H69 169 3.917 0.202 2.894 - 4TET H70 170 4.024 -0.142 3.046 - 4TET H71 171 4.134 0.135 3.010 - 4TET H72 172 3.975 -0.004 2.780 - 4TET H73 173 3.929 -0.170 2.843 - 4TET H74 174 4.095 -0.137 2.799 - 4TET H75 175 3.754 0.341 2.556 - 4TET H76 176 3.787 0.141 2.418 - 5CAP C89 177 4.389 1.429 2.328 - 5CAP O9 178 4.264 1.381 2.383 - 5CAP H77 179 4.369 1.488 2.238 - 5CAP H78 180 4.455 1.345 2.303 - 5CAP H79 181 4.438 1.490 2.404 - 6CAP C90 182 4.411 -0.195 3.253 - 6CAP C91 183 4.415 -0.200 3.093 - 6CAP C92 184 4.413 -0.347 3.063 - 6CAP C93 185 4.539 -0.139 3.023 - 6CAP O10 186 4.297 -0.151 3.036 - 6CAP C94 187 4.267 -0.021 3.031 - 6CAP O11 188 4.348 0.076 3.036 - 6CAP H80 189 4.495 -0.239 3.306 - 6CAP H81 190 4.319 -0.247 3.283 - 6CAP H82 191 4.398 -0.090 3.281 - 6CAP H83 192 4.393 -0.368 2.957 - 6CAP H84 193 4.337 -0.399 3.121 - 6CAP H85 194 4.509 -0.391 3.093 - 6CAP H86 195 4.517 -0.117 2.917 - 6CAP H87 196 4.561 -0.045 3.074 - 6CAP H88 197 4.624 -0.207 3.033 - 4.37309 4.37309 4.37309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100000.0 - 197 - 1TET C1 1 3.659 1.086 2.131 - 1TET O1 2 3.543 1.105 2.099 - 1TET C2 3 3.714 1.178 2.228 - 1TET C3 4 3.851 1.207 2.227 - 1TET C4 5 3.908 1.288 2.323 - 1TET C5 6 3.829 1.351 2.424 - 1TET C6 7 3.905 1.421 2.536 - 1TET C7 8 3.902 1.372 2.666 - 1TET C8 9 3.978 1.439 2.764 - 1TET C9 10 4.054 1.551 2.734 - 1TET O2 11 4.104 1.624 2.836 - 1TET C10 12 4.253 1.631 2.832 - 1TET C11 13 4.043 1.610 2.605 - 1TET C12 14 3.973 1.539 2.510 - 1TET C13 15 3.844 1.241 2.705 - 1TET C14 16 3.754 1.233 2.810 - 1TET C15 17 3.698 1.106 2.842 - 1TET C16 18 3.731 0.990 2.771 - 1TET C17 19 3.833 1.000 2.671 - 1TET C18 20 3.887 1.125 2.636 - 1TET C19 21 3.866 0.876 2.586 - 1TET N1 22 3.753 0.837 2.504 - 1TET C20 23 3.925 0.754 2.662 - 1TET C21 24 3.692 1.324 2.424 - 1TET C22 25 3.634 1.240 2.334 - 1TET H1 26 3.915 1.175 2.145 - 1TET H2 27 4.016 1.299 2.313 - 1TET H3 28 3.965 1.407 2.867 - 1TET H4 29 4.292 1.711 2.894 - 1TET H5 30 4.290 1.649 2.730 - 1TET H6 31 4.295 1.536 2.867 - 1TET H7 32 4.079 1.710 2.579 - 1TET H8 33 3.974 1.583 2.410 - 1TET H9 34 3.722 1.318 2.869 - 1TET H10 35 3.629 1.105 2.926 - 1TET H11 36 3.680 0.898 2.794 - 1TET H12 37 3.958 1.133 2.555 - 1TET H13 38 3.944 0.902 2.513 - 1TET H14 39 3.663 0.868 2.541 - 1TET H15 40 3.977 0.686 2.594 - 1TET H16 41 3.858 0.695 2.725 - 1TET H17 42 4.005 0.791 2.726 - 1TET H18 43 3.634 1.353 2.510 - 1TET H19 44 3.529 1.219 2.338 - 2TET C23 45 3.752 0.761 2.387 - 2TET O3 46 3.861 0.728 2.340 - 2TET C24 47 3.627 0.736 2.314 - 2TET C25 48 3.507 0.804 2.341 - 2TET C26 49 3.389 0.779 2.271 - 2TET C27 50 3.395 0.687 2.166 - 2TET C28 51 3.268 0.666 2.093 - 2TET C29 52 3.142 0.628 2.147 - 2TET C30 53 3.035 0.614 2.057 - 2TET C31 54 3.043 0.645 1.919 - 2TET O4 55 2.926 0.631 1.838 - 2TET C32 56 2.933 0.678 1.703 - 2TET C33 57 3.169 0.688 1.868 - 2TET C34 58 3.278 0.695 1.959 - 2TET C35 59 3.123 0.588 2.287 - 2TET C36 60 3.011 0.620 2.365 - 2TET C37 61 2.992 0.561 2.494 - 2TET C38 62 3.085 0.467 2.537 - 2TET C39 63 3.191 0.426 2.458 - 2TET C40 64 3.211 0.490 2.336 - 2TET C41 65 3.285 0.332 2.526 - 2TET N2 66 3.403 0.310 2.440 - 2TET C42 67 3.230 0.194 2.546 - 2TET C43 68 3.512 0.620 2.133 - 2TET C44 69 3.624 0.640 2.207 - 2TET H20 70 3.513 0.879 2.420 - 2TET H21 71 3.298 0.827 2.301 - 2TET H22 72 2.935 0.587 2.088 - 2TET H23 73 2.835 0.698 1.660 - 2TET H24 74 2.995 0.607 1.648 - 2TET H25 75 2.983 0.775 1.696 - 2TET H26 76 3.182 0.703 1.761 - 2TET H27 77 3.378 0.723 1.926 - 2TET H28 78 2.943 0.696 2.327 - 2TET H29 79 2.909 0.587 2.558 - 2TET H30 80 3.073 0.434 2.640 - 2TET H31 81 3.290 0.445 2.277 - 2TET H32 82 3.316 0.370 2.624 - 2TET H33 83 3.406 0.230 2.377 - 2TET H34 84 3.203 0.150 2.450 - 2TET H35 85 3.147 0.197 2.617 - 2TET H36 86 3.301 0.120 2.581 - 2TET H37 87 3.511 0.548 2.053 - 2TET H38 88 3.718 0.591 2.183 - 3TET C45 89 3.530 0.359 2.468 - 3TET O5 90 3.546 0.429 2.571 - 3TET C46 91 3.636 0.343 2.370 - 3TET C47 92 3.768 0.382 2.389 - 3TET C48 93 3.862 0.378 2.284 - 3TET C49 94 3.834 0.320 2.156 - 3TET C50 95 3.937 0.318 2.047 - 3TET C51 96 3.962 0.201 1.969 - 3TET C52 97 4.037 0.223 1.854 - 3TET C53 98 4.106 0.340 1.821 - 3TET O6 99 4.175 0.346 1.698 - 3TET C54 100 4.257 0.457 1.671 - 3TET C55 101 4.093 0.448 1.910 - 3TET C56 102 4.011 0.438 2.025 - 3TET C57 103 3.898 0.076 2.003 - 3TET C58 104 3.827 -0.001 1.905 - 3TET C59 105 3.772 -0.125 1.927 - 3TET C60 106 3.785 -0.178 2.056 - 3TET C61 107 3.862 -0.118 2.153 - 3TET C62 108 3.912 0.008 2.125 - 3TET C63 109 3.893 -0.189 2.279 - 3TET N3 110 3.839 -0.109 2.395 - 3TET C64 111 4.044 -0.211 2.307 - 3TET C65 112 3.704 0.280 2.136 - 3TET C66 113 3.606 0.291 2.237 - 3TET H39 114 3.790 0.426 2.486 - 3TET H40 115 3.962 0.416 2.301 - 3TET H41 116 4.044 0.139 1.787 - 3TET H42 117 4.312 0.437 1.579 - 3TET H43 118 4.331 0.467 1.751 - 3TET H44 119 4.201 0.551 1.661 - 3TET H45 120 4.146 0.541 1.894 - 3TET H46 121 4.007 0.523 2.092 - 3TET H47 122 3.806 0.039 1.806 - 3TET H48 123 3.711 -0.174 1.851 - 3TET H49 124 3.739 -0.275 2.077 - 3TET H50 125 3.956 0.067 2.204 - 3TET H51 126 3.842 -0.285 2.276 - 3TET H52 127 3.904 -0.043 2.439 - 3TET H53 128 4.107 -0.123 2.295 - 3TET H54 129 4.084 -0.283 2.234 - 3TET H55 130 4.063 -0.251 2.407 - 3TET H56 131 3.679 0.217 2.050 - 3TET H57 132 3.509 0.258 2.204 - 4TET C67 133 3.714 -0.145 2.453 - 4TET O7 134 3.657 -0.245 2.410 - 4TET C68 135 3.646 -0.067 2.559 - 4TET C69 136 3.550 -0.131 2.634 - 4TET C70 137 3.483 -0.059 2.732 - 4TET C71 138 3.514 0.077 2.760 - 4TET C72 139 3.445 0.141 2.877 - 4TET C73 140 3.513 0.227 2.957 - 4TET C74 141 3.444 0.302 3.056 - 4TET C75 142 3.305 0.282 3.078 - 4TET O8 143 3.228 0.344 3.172 - 4TET C76 144 3.256 0.484 3.192 - 4TET C77 145 3.241 0.188 3.001 - 4TET C78 146 3.313 0.116 2.905 - 4TET C79 147 3.659 0.252 2.947 - 4TET C80 148 3.709 0.384 2.939 - 4TET C81 149 3.849 0.405 2.949 - 4TET C82 150 3.932 0.294 2.966 - 4TET C83 151 3.880 0.164 2.960 - 4TET C84 152 3.745 0.142 2.961 - 4TET C85 153 3.979 0.049 2.953 - 4TET N4 154 3.960 0.011 2.814 - 4TET C86 155 3.946 -0.064 3.049 - 4TET C87 156 3.611 0.140 2.684 - 4TET C88 157 3.681 0.067 2.581 - 4TET H58 158 3.527 -0.235 2.612 - 4TET H59 159 3.416 -0.106 2.804 - 4TET H60 160 3.506 0.366 3.117 - 4TET H61 161 3.360 0.504 3.219 - 4TET H62 162 3.195 0.524 3.273 - 4TET H63 163 3.243 0.537 3.096 - 4TET H64 164 3.135 0.167 3.005 - 4TET H65 165 3.257 0.053 2.838 - 4TET H66 166 3.646 0.470 2.923 - 4TET H67 167 3.891 0.503 2.929 - 4TET H68 168 4.040 0.305 2.963 - 4TET H69 169 3.698 0.045 2.965 - 4TET H70 170 4.082 0.075 2.979 - 4TET H71 171 3.864 -0.001 2.781 - 4TET H72 172 3.839 -0.083 3.051 - 4TET H73 173 3.969 -0.030 3.151 - 4TET H74 174 3.995 -0.158 3.021 - 4TET H75 175 3.625 0.245 2.698 - 4TET H76 176 3.762 0.111 2.523 - 5CAP C89 177 3.691 0.903 1.982 - 5CAP O9 178 3.739 0.989 2.087 - 5CAP H77 179 3.585 0.877 1.997 - 5CAP H78 180 3.753 0.813 1.984 - 5CAP H79 181 3.705 0.942 1.881 - 6CAP C90 182 4.128 0.298 2.525 - 6CAP C91 183 4.215 0.222 2.634 - 6CAP C92 184 4.319 0.310 2.696 - 6CAP C93 185 4.286 0.113 2.550 - 6CAP O10 186 4.128 0.165 2.740 - 6CAP C94 187 4.036 0.068 2.709 - 6CAP O11 188 3.998 0.037 2.598 - 6CAP H80 189 4.187 0.366 2.463 - 6CAP H81 190 4.056 0.363 2.577 - 6CAP H82 191 4.070 0.226 2.468 - 6CAP H83 192 4.387 0.261 2.767 - 6CAP H84 193 4.265 0.393 2.743 - 6CAP H85 194 4.387 0.353 2.621 - 6CAP H86 195 4.371 0.158 2.498 - 6CAP H87 196 4.323 0.030 2.611 - 6CAP H88 197 4.217 0.069 2.476 - 4.37571 4.37571 4.37571 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106000.0 - 197 - 1TET C1 1 3.692 1.618 3.100 - 1TET O1 2 3.736 1.529 3.177 - 1TET C2 3 3.717 1.592 2.962 - 1TET C3 4 3.746 1.462 2.908 - 1TET C4 5 3.781 1.438 2.778 - 1TET C5 6 3.766 1.545 2.680 - 1TET C6 7 3.817 1.538 2.538 - 1TET C7 8 3.804 1.419 2.461 - 1TET C8 9 3.869 1.415 2.335 - 1TET C9 10 3.950 1.516 2.290 - 1TET O2 11 4.011 1.515 2.166 - 1TET C10 12 3.920 1.509 2.052 - 1TET C11 13 3.964 1.630 2.368 - 1TET C12 14 3.893 1.646 2.489 - 1TET C13 15 3.717 1.304 2.504 - 1TET C14 16 3.585 1.332 2.549 - 1TET C15 17 3.500 1.225 2.588 - 1TET C16 18 3.540 1.094 2.572 - 1TET C17 19 3.665 1.065 2.514 - 1TET C18 20 3.749 1.169 2.482 - 1TET C19 21 3.715 0.925 2.487 - 1TET N1 22 3.612 0.841 2.428 - 1TET C20 23 3.758 0.866 2.624 - 1TET C21 24 3.726 1.670 2.730 - 1TET C22 25 3.704 1.696 2.864 - 1TET H1 26 3.760 1.381 2.980 - 1TET H2 27 3.817 1.340 2.749 - 1TET H3 28 3.853 1.324 2.276 - 1TET H4 29 3.892 1.609 2.022 - 1TET H5 30 3.834 1.450 2.084 - 1TET H6 31 3.964 1.468 1.960 - 1TET H7 32 4.028 1.710 2.333 - 1TET H8 33 3.900 1.731 2.556 - 1TET H9 34 3.552 1.433 2.565 - 1TET H10 35 3.411 1.247 2.647 - 1TET H11 36 3.467 1.019 2.602 - 1TET H12 37 3.843 1.146 2.434 - 1TET H13 38 3.805 0.927 2.424 - 1TET H14 39 3.516 0.865 2.452 - 1TET H15 40 3.852 0.915 2.651 - 1TET H16 41 3.781 0.761 2.606 - 1TET H17 42 3.675 0.865 2.695 - 1TET H18 43 3.708 1.755 2.665 - 1TET H19 44 3.670 1.797 2.885 - 2TET C23 45 3.619 0.774 2.306 - 2TET O3 46 3.724 0.783 2.248 - 2TET C24 47 3.507 0.717 2.237 - 2TET C25 48 3.529 0.644 2.114 - 2TET C26 49 3.419 0.595 2.043 - 2TET C27 50 3.286 0.623 2.085 - 2TET C28 51 3.173 0.570 2.011 - 2TET C29 52 3.056 0.510 2.067 - 2TET C30 53 2.949 0.483 1.982 - 2TET C31 54 2.960 0.501 1.840 - 2TET O4 55 2.859 0.462 1.761 - 2TET C32 56 2.830 0.558 1.657 - 2TET C33 57 3.075 0.562 1.791 - 2TET C34 58 3.182 0.601 1.875 - 2TET C35 59 3.050 0.466 2.210 - 2TET C36 60 2.943 0.501 2.286 - 2TET C37 61 2.942 0.452 2.416 - 2TET C38 62 3.042 0.373 2.474 - 2TET C39 63 3.152 0.335 2.394 - 2TET C40 64 3.150 0.378 2.259 - 2TET C41 65 3.270 0.257 2.449 - 2TET N2 66 3.382 0.266 2.365 - 2TET C42 67 3.231 0.108 2.455 - 2TET C43 68 3.264 0.695 2.201 - 2TET C44 69 3.378 0.736 2.275 - 2TET H20 70 3.626 0.649 2.064 - 2TET H21 71 3.438 0.546 1.947 - 2TET H22 72 2.863 0.434 2.027 - 2TET H23 73 2.868 0.659 1.673 - 2TET H24 74 2.721 0.562 1.663 - 2TET H25 75 2.867 0.527 1.559 - 2TET H26 76 3.083 0.580 1.685 - 2TET H27 77 3.269 0.653 1.834 - 2TET H28 78 2.866 0.566 2.244 - 2TET H29 79 2.851 0.486 2.464 - 2TET H30 80 3.024 0.347 2.578 - 2TET H31 81 3.224 0.346 2.188 - 2TET H32 82 3.295 0.285 2.552 - 2TET H33 83 3.409 0.195 2.297 - 2TET H34 84 3.316 0.040 2.450 - 2TET H35 85 3.159 0.083 2.376 - 2TET H36 86 3.171 0.088 2.545 - 2TET H37 87 3.163 0.709 2.238 - 2TET H38 88 3.359 0.790 2.367 - 3TET C45 89 3.474 0.368 2.381 - 3TET O5 90 3.475 0.446 2.477 - 3TET C46 91 3.589 0.375 2.290 - 3TET C47 92 3.712 0.422 2.335 - 3TET C48 93 3.821 0.423 2.254 - 3TET C49 94 3.809 0.380 2.117 - 3TET C50 95 3.929 0.385 2.027 - 3TET C51 96 3.960 0.269 1.948 - 3TET C52 97 4.070 0.265 1.857 - 3TET C53 98 4.158 0.379 1.850 - 3TET O6 99 4.273 0.381 1.769 - 3TET C54 100 4.266 0.290 1.659 - 3TET C55 101 4.133 0.489 1.938 - 3TET C56 102 4.019 0.494 2.020 - 3TET C57 103 3.889 0.140 1.956 - 3TET C58 104 3.843 0.081 1.839 - 3TET C59 105 3.787 -0.047 1.849 - 3TET C60 106 3.763 -0.110 1.973 - 3TET C61 107 3.802 -0.048 2.092 - 3TET C62 108 3.865 0.076 2.082 - 3TET C63 109 3.768 -0.113 2.221 - 3TET N3 110 3.794 -0.036 2.344 - 3TET C64 111 3.847 -0.237 2.242 - 3TET C65 112 3.689 0.339 2.069 - 3TET C66 113 3.576 0.340 2.153 - 3TET H39 114 3.725 0.457 2.437 - 3TET H40 115 3.920 0.455 2.281 - 3TET H41 116 4.074 0.178 1.793 - 3TET H42 117 4.185 0.327 1.596 - 3TET H43 118 4.250 0.186 1.693 - 3TET H44 119 4.360 0.287 1.605 - 3TET H45 120 4.212 0.563 1.940 - 3TET H46 121 4.019 0.583 2.082 - 3TET H47 122 3.852 0.123 1.740 - 3TET H48 123 3.761 -0.094 1.754 - 3TET H49 124 3.706 -0.202 1.973 - 3TET H50 125 3.883 0.131 2.174 - 3TET H51 126 3.660 -0.132 2.220 - 3TET H52 127 3.880 -0.059 2.393 - 3TET H53 128 3.812 -0.317 2.175 - 3TET H54 129 3.837 -0.270 2.346 - 3TET H55 130 3.954 -0.223 2.232 - 3TET H56 131 3.679 0.313 1.964 - 3TET H57 132 3.480 0.312 2.110 - 4TET C67 133 3.699 0.034 2.416 - 4TET O7 134 3.586 0.027 2.375 - 4TET C68 135 3.738 0.115 2.535 - 4TET C69 136 3.866 0.148 2.571 - 4TET C70 137 3.895 0.223 2.685 - 4TET C71 138 3.793 0.271 2.775 - 4TET C72 139 3.818 0.359 2.888 - 4TET C73 140 3.931 0.344 2.976 - 4TET C74 141 3.951 0.452 3.065 - 4TET C75 142 3.878 0.569 3.076 - 4TET O8 143 3.904 0.677 3.159 - 4TET C76 144 4.004 0.661 3.259 - 4TET C77 145 3.761 0.572 2.998 - 4TET C78 146 3.736 0.468 2.903 - 4TET C79 147 4.011 0.216 2.984 - 4TET C80 148 4.149 0.222 3.014 - 4TET C81 149 4.219 0.103 3.025 - 4TET C82 150 4.162 -0.024 3.004 - 4TET C83 151 4.022 -0.026 2.978 - 4TET C84 152 3.944 0.096 2.978 - 4TET C85 153 3.958 -0.159 2.927 - 4TET N4 154 3.922 -0.127 2.790 - 4TET C86 155 3.838 -0.192 3.020 - 4TET C87 156 3.666 0.228 2.738 - 4TET C88 157 3.638 0.162 2.621 - 4TET H58 158 3.952 0.106 2.520 - 4TET H59 159 3.994 0.259 2.714 - 4TET H60 160 4.032 0.442 3.138 - 4TET H61 161 4.018 0.762 3.298 - 4TET H62 162 4.100 0.633 3.214 - 4TET H63 163 3.978 0.584 3.332 - 4TET H64 164 3.705 0.666 2.996 - 4TET H65 165 3.648 0.468 2.840 - 4TET H66 166 4.200 0.316 3.026 - 4TET H67 167 4.326 0.107 3.039 - 4TET H68 168 4.221 -0.115 2.998 - 4TET H69 169 3.836 0.102 2.973 - 4TET H70 170 4.036 -0.235 2.932 - 4TET H71 171 3.844 -0.063 2.776 - 4TET H72 172 3.766 -0.110 3.008 - 4TET H73 173 3.868 -0.199 3.125 - 4TET H74 174 3.794 -0.287 2.992 - 4TET H75 175 3.580 0.245 2.802 - 4TET H76 176 3.532 0.142 2.607 - 5CAP C89 177 3.600 1.744 3.276 - 5CAP O9 178 3.616 1.726 3.133 - 5CAP H77 179 3.695 1.763 3.326 - 5CAP H78 180 3.544 1.659 3.318 - 5CAP H79 181 3.540 1.834 3.292 - 6CAP C90 182 4.027 -0.454 2.562 - 6CAP C91 183 4.130 -0.363 2.617 - 6CAP C92 184 4.199 -0.291 2.498 - 6CAP C93 185 4.240 -0.449 2.685 - 6CAP O10 186 4.084 -0.268 2.709 - 6CAP C94 187 3.985 -0.185 2.683 - 6CAP O11 188 3.939 -0.154 2.570 - 6CAP H80 189 4.061 -0.512 2.475 - 6CAP H81 190 3.927 -0.413 2.542 - 6CAP H82 191 3.985 -0.524 2.635 - 6CAP H83 192 4.252 -0.370 2.444 - 6CAP H84 193 4.285 -0.235 2.535 - 6CAP H85 194 4.129 -0.237 2.434 - 6CAP H86 195 4.203 -0.507 2.770 - 6CAP H87 196 4.283 -0.522 2.617 - 6CAP H88 197 4.319 -0.380 2.719 - 4.37995 4.37995 4.37995 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108000.0 - 197 - 1TET C1 1 4.123 1.232 3.002 - 1TET O1 2 4.187 1.126 3.010 - 1TET C2 3 4.068 1.273 2.874 - 1TET C3 4 4.056 1.185 2.769 - 1TET C4 5 4.008 1.232 2.642 - 1TET C5 6 3.965 1.362 2.623 - 1TET C6 7 3.913 1.403 2.493 - 1TET C7 8 3.801 1.343 2.430 - 1TET C8 9 3.762 1.381 2.299 - 1TET C9 10 3.823 1.491 2.237 - 1TET O2 11 3.795 1.553 2.118 - 1TET C10 12 3.705 1.480 2.030 - 1TET C11 13 3.923 1.553 2.310 - 1TET C12 14 3.968 1.516 2.434 - 1TET C13 15 3.721 1.245 2.501 - 1TET C14 16 3.630 1.285 2.602 - 1TET C15 17 3.542 1.193 2.651 - 1TET C16 18 3.546 1.056 2.622 - 1TET C17 19 3.648 1.016 2.536 - 1TET C18 20 3.720 1.108 2.463 - 1TET C19 21 3.673 0.865 2.502 - 1TET N1 22 3.571 0.821 2.412 - 1TET C20 23 3.680 0.775 2.621 - 1TET C21 24 3.972 1.448 2.735 - 1TET C22 25 4.028 1.406 2.850 - 1TET H1 26 4.088 1.082 2.780 - 1TET H2 27 3.998 1.171 2.552 - 1TET H3 28 3.683 1.332 2.243 - 1TET H4 29 3.733 1.376 2.008 - 1TET H5 30 3.681 1.534 1.938 - 1TET H6 31 3.605 1.472 2.074 - 1TET H7 32 3.963 1.647 2.274 - 1TET H8 33 4.043 1.577 2.484 - 1TET H9 34 3.621 1.387 2.639 - 1TET H10 35 3.472 1.229 2.726 - 1TET H11 36 3.469 0.989 2.662 - 1TET H12 37 3.791 1.087 2.385 - 1TET H13 38 3.773 0.866 2.459 - 1TET H14 39 3.476 0.815 2.448 - 1TET H15 40 3.763 0.809 2.683 - 1TET H16 41 3.694 0.670 2.592 - 1TET H17 42 3.591 0.778 2.684 - 1TET H18 43 3.933 1.549 2.736 - 1TET H19 44 4.021 1.476 2.933 - 2TET C23 45 3.587 0.768 2.283 - 2TET O3 46 3.704 0.753 2.242 - 2TET C24 47 3.472 0.711 2.202 - 2TET C25 48 3.499 0.630 2.094 - 2TET C26 49 3.392 0.578 2.018 - 2TET C27 50 3.260 0.602 2.048 - 2TET C28 51 3.147 0.558 1.964 - 2TET C29 52 3.026 0.502 2.022 - 2TET C30 53 2.920 0.483 1.938 - 2TET C31 54 2.921 0.509 1.795 - 2TET O4 55 2.806 0.476 1.725 - 2TET C32 56 2.824 0.447 1.590 - 2TET C33 57 3.035 0.569 1.749 - 2TET C34 58 3.145 0.589 1.826 - 2TET C35 59 3.013 0.469 2.167 - 2TET C36 60 2.912 0.522 2.251 - 2TET C37 61 2.898 0.482 2.382 - 2TET C38 62 2.990 0.388 2.441 - 2TET C39 63 3.094 0.341 2.357 - 2TET C40 64 3.101 0.372 2.221 - 2TET C41 65 3.202 0.248 2.416 - 2TET N2 66 3.328 0.263 2.356 - 2TET C42 67 3.167 0.100 2.399 - 2TET C43 68 3.237 0.680 2.161 - 2TET C44 69 3.340 0.733 2.234 - 2TET H20 70 3.600 0.599 2.069 - 2TET H21 71 3.427 0.510 1.942 - 2TET H22 72 2.829 0.442 1.978 - 2TET H23 73 2.864 0.348 1.567 - 2TET H24 74 2.893 0.518 1.544 - 2TET H25 75 2.728 0.451 1.536 - 2TET H26 76 3.051 0.598 1.645 - 2TET H27 77 3.236 0.633 1.787 - 2TET H28 78 2.846 0.593 2.202 - 2TET H29 79 2.822 0.525 2.445 - 2TET H30 80 2.985 0.344 2.541 - 2TET H31 81 3.179 0.340 2.152 - 2TET H32 82 3.208 0.264 2.525 - 2TET H33 83 3.361 0.184 2.299 - 2TET H34 84 3.082 0.072 2.463 - 2TET H35 85 3.253 0.038 2.427 - 2TET H36 86 3.147 0.080 2.294 - 2TET H37 87 3.132 0.700 2.182 - 2TET H38 88 3.307 0.797 2.315 - 3TET C45 89 3.423 0.354 2.395 - 3TET O5 90 3.397 0.428 2.487 - 3TET C46 91 3.546 0.373 2.308 - 3TET C47 92 3.664 0.425 2.366 - 3TET C48 93 3.784 0.440 2.295 - 3TET C49 94 3.787 0.386 2.161 - 3TET C50 95 3.914 0.405 2.078 - 3TET C51 96 3.979 0.303 2.005 - 3TET C52 97 4.094 0.333 1.929 - 3TET C53 98 4.147 0.461 1.937 - 3TET O6 99 4.251 0.494 1.856 - 3TET C54 100 4.238 0.606 1.764 - 3TET C55 101 4.085 0.563 2.013 - 3TET C56 102 3.968 0.535 2.076 - 3TET C57 103 3.935 0.160 2.004 - 3TET C58 104 3.933 0.092 1.884 - 3TET C59 105 3.909 -0.050 1.877 - 3TET C60 106 3.893 -0.111 1.994 - 3TET C61 107 3.881 -0.043 2.120 - 3TET C62 108 3.902 0.097 2.121 - 3TET C63 109 3.848 -0.116 2.252 - 3TET N3 110 3.831 -0.035 2.374 - 3TET C64 111 3.950 -0.219 2.285 - 3TET C65 112 3.679 0.321 2.104 - 3TET C66 113 3.559 0.316 2.177 - 3TET H39 114 3.663 0.478 2.461 - 3TET H40 115 3.865 0.492 2.344 - 3TET H41 116 4.149 0.259 1.873 - 3TET H42 117 4.233 0.701 1.819 - 3TET H43 118 4.146 0.604 1.705 - 3TET H44 119 4.324 0.615 1.695 - 3TET H45 120 4.114 0.667 2.005 - 3TET H46 121 3.901 0.615 2.107 - 3TET H47 122 3.941 0.139 1.786 - 3TET H48 123 3.926 -0.106 1.786 - 3TET H49 124 3.889 -0.220 1.995 - 3TET H50 125 3.906 0.147 2.217 - 3TET H51 126 3.754 -0.170 2.234 - 3TET H52 127 3.914 -0.019 2.432 - 3TET H53 128 4.042 -0.167 2.312 - 3TET H54 129 3.962 -0.286 2.200 - 3TET H55 130 3.928 -0.280 2.374 - 3TET H56 131 3.687 0.277 2.005 - 3TET H57 132 3.475 0.268 2.129 - 4TET C67 133 3.709 0.008 2.426 - 4TET O7 134 3.605 -0.037 2.371 - 4TET C68 135 3.701 0.100 2.536 - 4TET C69 136 3.580 0.107 2.600 - 4TET C70 137 3.559 0.209 2.701 - 4TET C71 138 3.667 0.295 2.746 - 4TET C72 139 3.648 0.403 2.854 - 4TET C73 140 3.721 0.414 2.969 - 4TET C74 141 3.686 0.518 3.061 - 4TET C75 142 3.574 0.602 3.039 - 4TET O8 143 3.533 0.701 3.130 - 4TET C76 144 3.631 0.753 3.225 - 4TET C77 145 3.498 0.586 2.925 - 4TET C78 146 3.543 0.492 2.829 - 4TET C79 147 3.843 0.329 3.015 - 4TET C80 148 3.940 0.387 3.100 - 4TET C81 149 4.046 0.311 3.144 - 4TET C82 150 4.056 0.179 3.109 - 4TET C83 151 3.969 0.116 3.016 - 4TET C84 152 3.856 0.195 2.982 - 4TET C85 153 3.984 -0.025 2.968 - 4TET N4 154 3.957 -0.031 2.827 - 4TET C86 155 3.876 -0.122 3.029 - 4TET C87 156 3.788 0.275 2.688 - 4TET C88 157 3.804 0.186 2.575 - 4TET H58 158 3.496 0.047 2.566 - 4TET H59 159 3.455 0.225 2.725 - 4TET H60 160 3.737 0.528 3.157 - 4TET H61 161 3.724 0.781 3.174 - 4TET H62 162 3.646 0.679 3.304 - 4TET H63 163 3.597 0.845 3.274 - 4TET H64 164 3.407 0.644 2.909 - 4TET H65 165 3.493 0.495 2.734 - 4TET H66 166 3.945 0.488 3.138 - 4TET H67 167 4.121 0.344 3.215 - 4TET H68 168 4.136 0.120 3.152 - 4TET H69 169 3.770 0.155 2.929 - 4TET H70 170 4.081 -0.071 2.989 - 4TET H71 171 3.874 0.007 2.783 - 4TET H72 172 3.783 -0.095 2.978 - 4TET H73 173 3.863 -0.103 3.135 - 4TET H74 174 3.897 -0.227 3.014 - 4TET H75 175 3.873 0.335 2.720 - 4TET H76 176 3.893 0.185 2.514 - 5CAP C89 177 4.141 1.278 3.237 - 5CAP O9 178 4.127 1.327 3.102 - 5CAP H77 179 4.054 1.228 3.279 - 5CAP H78 180 4.150 1.368 3.300 - 5CAP H79 181 4.232 1.219 3.253 - 6CAP C90 182 4.384 -0.201 2.745 - 6CAP C91 183 4.256 -0.185 2.667 - 6CAP C92 184 4.207 -0.324 2.620 - 6CAP C93 185 4.282 -0.104 2.543 - 6CAP O10 186 4.171 -0.120 2.760 - 6CAP C94 187 4.046 -0.079 2.727 - 6CAP O11 188 3.989 -0.084 2.621 - 6CAP H80 189 4.372 -0.251 2.841 - 6CAP H81 190 4.423 -0.099 2.759 - 6CAP H82 191 4.463 -0.250 2.687 - 6CAP H83 192 4.287 -0.372 2.563 - 6CAP H84 193 4.124 -0.302 2.554 - 6CAP H85 194 4.179 -0.390 2.704 - 6CAP H86 195 4.377 -0.133 2.497 - 6CAP H87 196 4.206 -0.120 2.466 - 6CAP H88 197 4.287 0.004 2.561 - 4.36816 4.36816 4.36816 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130000.0 - 197 - 1TET C1 1 4.226 1.185 2.801 - 1TET O1 2 4.235 1.179 2.926 - 1TET C2 3 4.111 1.249 2.739 - 1TET C3 4 4.106 1.286 2.600 - 1TET C4 5 3.995 1.334 2.538 - 1TET C5 6 3.878 1.342 2.615 - 1TET C6 7 3.751 1.403 2.557 - 1TET C7 8 3.626 1.340 2.576 - 1TET C8 9 3.509 1.396 2.523 - 1TET C9 10 3.506 1.519 2.457 - 1TET O2 11 3.382 1.573 2.432 - 1TET C10 12 3.380 1.719 2.423 - 1TET C11 13 3.632 1.584 2.443 - 1TET C12 14 3.755 1.527 2.488 - 1TET C13 15 3.618 1.194 2.615 - 1TET C14 16 3.523 1.157 2.711 - 1TET C15 17 3.508 1.022 2.747 - 1TET C16 18 3.590 0.924 2.689 - 1TET C17 19 3.674 0.957 2.576 - 1TET C18 20 3.686 1.093 2.545 - 1TET C19 21 3.741 0.845 2.496 - 1TET N1 22 3.639 0.799 2.406 - 1TET C20 23 3.801 0.734 2.566 - 1TET C21 24 3.874 1.295 2.747 - 1TET C22 25 3.995 1.259 2.814 - 1TET H1 26 4.200 1.288 2.547 - 1TET H2 27 3.997 1.364 2.433 - 1TET H3 28 3.420 1.336 2.535 - 1TET H4 29 3.277 1.757 2.429 - 1TET H5 30 3.438 1.759 2.340 - 1TET H6 31 3.429 1.757 2.513 - 1TET H7 32 3.649 1.675 2.385 - 1TET H8 33 3.850 1.575 2.471 - 1TET H9 34 3.467 1.231 2.766 - 1TET H10 35 3.440 1.001 2.829 - 1TET H11 36 3.582 0.821 2.721 - 1TET H12 37 3.740 1.131 2.460 - 1TET H13 38 3.822 0.893 2.441 - 1TET H14 39 3.543 0.798 2.441 - 1TET H15 40 3.853 0.666 2.498 - 1TET H16 41 3.728 0.676 2.623 - 1TET H17 42 3.878 0.768 2.636 - 1TET H18 43 3.784 1.291 2.808 - 1TET H19 44 3.986 1.222 2.915 - 2TET C23 45 3.656 0.731 2.285 - 2TET O3 46 3.769 0.720 2.244 - 2TET C24 47 3.539 0.699 2.199 - 2TET C25 48 3.413 0.736 2.236 - 2TET C26 49 3.308 0.716 2.149 - 2TET C27 50 3.313 0.647 2.033 - 2TET C28 51 3.200 0.624 1.950 - 2TET C29 52 3.069 0.583 1.987 - 2TET C30 53 2.963 0.585 1.892 - 2TET C31 54 2.979 0.631 1.760 - 2TET O4 55 2.874 0.627 1.671 - 2TET C32 56 2.899 0.701 1.554 - 2TET C33 57 3.113 0.663 1.721 - 2TET C34 58 3.218 0.661 1.814 - 2TET C35 59 3.037 0.529 2.121 - 2TET C36 60 2.915 0.558 2.183 - 2TET C37 61 2.878 0.500 2.312 - 2TET C38 62 2.964 0.406 2.373 - 2TET C39 63 3.081 0.368 2.309 - 2TET C40 64 3.119 0.439 2.191 - 2TET C41 65 3.179 0.261 2.362 - 2TET N2 66 3.306 0.259 2.306 - 2TET C42 67 3.116 0.123 2.340 - 2TET C43 68 3.445 0.602 1.994 - 2TET C44 69 3.556 0.630 2.073 - 2TET H20 70 3.403 0.789 2.331 - 2TET H21 71 3.217 0.771 2.173 - 2TET H22 72 2.866 0.547 1.917 - 2TET H23 73 2.941 0.799 1.574 - 2TET H24 74 2.807 0.721 1.499 - 2TET H25 75 2.958 0.640 1.485 - 2TET H26 76 3.137 0.697 1.620 - 2TET H27 77 3.314 0.697 1.780 - 2TET H28 78 2.849 0.627 2.134 - 2TET H29 79 2.781 0.516 2.360 - 2TET H30 80 2.927 0.366 2.467 - 2TET H31 81 3.211 0.415 2.139 - 2TET H32 82 3.181 0.278 2.469 - 2TET H33 83 3.326 0.187 2.237 - 2TET H34 84 3.153 0.055 2.416 - 2TET H35 85 3.121 0.090 2.236 - 2TET H36 86 3.010 0.133 2.365 - 2TET H37 87 3.462 0.548 1.903 - 2TET H38 88 3.646 0.586 2.031 - 3TET C45 89 3.414 0.332 2.342 - 3TET O5 90 3.406 0.410 2.440 - 3TET C46 91 3.538 0.341 2.264 - 3TET C47 92 3.649 0.406 2.321 - 3TET C48 93 3.774 0.408 2.256 - 3TET C49 94 3.793 0.346 2.135 - 3TET C50 95 3.917 0.356 2.063 - 3TET C51 96 3.990 0.243 2.018 - 3TET C52 97 4.119 0.265 1.958 - 3TET C53 98 4.174 0.388 1.938 - 3TET O6 99 4.291 0.419 1.869 - 3TET C54 100 4.344 0.317 1.780 - 3TET C55 101 4.098 0.499 1.989 - 3TET C56 102 3.980 0.482 2.056 - 3TET C57 103 3.946 0.099 2.033 - 3TET C58 104 3.939 0.015 1.925 - 3TET C59 105 3.902 -0.117 1.933 - 3TET C60 106 3.881 -0.180 2.055 - 3TET C61 107 3.888 -0.094 2.175 - 3TET C62 108 3.909 0.042 2.157 - 3TET C63 109 3.855 -0.165 2.299 - 3TET N3 110 3.824 -0.071 2.410 - 3TET C64 111 3.962 -0.251 2.364 - 3TET C65 112 3.683 0.281 2.079 - 3TET C66 113 3.560 0.282 2.137 - 3TET H39 114 3.634 0.450 2.420 - 3TET H40 115 3.858 0.460 2.299 - 3TET H41 116 4.178 0.182 1.924 - 3TET H42 117 4.423 0.358 1.716 - 3TET H43 118 4.265 0.273 1.717 - 3TET H44 119 4.386 0.231 1.833 - 3TET H45 120 4.147 0.594 1.973 - 3TET H46 121 3.924 0.567 2.094 - 3TET H47 122 3.963 0.049 1.825 - 3TET H48 123 3.894 -0.175 1.841 - 3TET H49 124 3.859 -0.286 2.066 - 3TET H50 125 3.915 0.109 2.242 - 3TET H51 126 3.772 -0.229 2.268 - 3TET H52 127 3.899 -0.061 2.478 - 3TET H53 128 4.047 -0.187 2.390 - 3TET H54 129 4.006 -0.322 2.293 - 3TET H55 130 3.923 -0.303 2.451 - 3TET H56 131 3.704 0.228 1.987 - 3TET H57 132 3.473 0.236 2.090 - 4TET C67 133 3.703 -0.001 2.425 - 4TET O7 134 3.604 -0.022 2.353 - 4TET C68 135 3.697 0.095 2.539 - 4TET C69 136 3.577 0.130 2.599 - 4TET C70 137 3.570 0.233 2.685 - 4TET C71 138 3.686 0.289 2.742 - 4TET C72 139 3.668 0.402 2.832 - 4TET C73 140 3.749 0.419 2.954 - 4TET C74 141 3.734 0.533 3.038 - 4TET C75 142 3.641 0.633 3.007 - 4TET O8 143 3.637 0.746 3.080 - 4TET C76 144 3.504 0.788 3.117 - 4TET C77 145 3.543 0.609 2.903 - 4TET C78 146 3.566 0.501 2.815 - 4TET C79 147 3.856 0.327 2.995 - 4TET C80 148 3.978 0.372 3.057 - 4TET C81 149 4.077 0.282 3.100 - 4TET C82 150 4.061 0.144 3.088 - 4TET C83 151 3.943 0.095 3.023 - 4TET C84 152 3.839 0.191 2.985 - 4TET C85 153 3.933 -0.057 2.987 - 4TET N4 154 3.925 -0.076 2.852 - 4TET C86 155 3.816 -0.117 3.056 - 4TET C87 156 3.809 0.246 2.690 - 4TET C88 157 3.816 0.150 2.587 - 4TET H58 158 3.483 0.085 2.568 - 4TET H59 159 3.472 0.273 2.712 - 4TET H60 160 3.808 0.555 3.115 - 4TET H61 161 3.511 0.854 3.204 - 4TET H62 162 3.444 0.702 3.148 - 4TET H63 163 3.452 0.845 3.040 - 4TET H64 164 3.457 0.672 2.886 - 4TET H65 165 3.501 0.490 2.729 - 4TET H66 166 3.996 0.479 3.068 - 4TET H67 167 4.168 0.325 3.140 - 4TET H68 168 4.144 0.082 3.121 - 4TET H69 169 3.746 0.147 2.951 - 4TET H70 170 4.026 -0.105 3.022 - 4TET H71 171 3.842 -0.052 2.798 - 4TET H72 172 3.722 -0.075 3.020 - 4TET H73 173 3.821 -0.085 3.161 - 4TET H74 174 3.818 -0.226 3.048 - 4TET H75 175 3.894 0.297 2.733 - 4TET H76 176 3.907 0.140 2.527 - 5CAP C89 177 4.454 1.123 2.776 - 5CAP O9 178 4.323 1.138 2.719 - 5CAP H77 179 4.450 1.074 2.874 - 5CAP H78 180 4.507 1.218 2.790 - 5CAP H79 181 4.520 1.059 2.717 - 6CAP C90 182 4.376 -0.066 2.859 - 6CAP C91 183 4.270 -0.080 2.742 - 6CAP C92 184 4.302 -0.207 2.667 - 6CAP C93 185 4.273 0.048 2.665 - 6CAP O10 186 4.147 -0.100 2.824 - 6CAP C94 187 4.030 -0.095 2.767 - 6CAP O11 188 4.004 -0.106 2.646 - 6CAP H80 189 4.381 -0.156 2.920 - 6CAP H81 190 4.357 0.024 2.917 - 6CAP H82 191 4.475 -0.049 2.814 - 6CAP H83 192 4.397 -0.195 2.616 - 6CAP H84 193 4.237 -0.223 2.579 - 6CAP H85 194 4.310 -0.299 2.724 - 6CAP H86 195 4.246 0.135 2.725 - 6CAP H87 196 4.373 0.068 2.626 - 6CAP H88 197 4.210 0.032 2.577 - 4.37410 4.37410 4.37410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144000.0 - 197 - 1TET C1 1 3.629 0.690 2.120 - 1TET O1 2 3.506 0.659 2.126 - 1TET C2 3 3.696 0.784 2.212 - 1TET C3 4 3.649 0.791 2.338 - 1TET C4 5 3.731 0.858 2.435 - 1TET C5 6 3.862 0.911 2.405 - 1TET C6 7 3.937 0.989 2.515 - 1TET C7 8 3.868 1.083 2.596 - 1TET C8 9 3.939 1.141 2.703 - 1TET C9 10 4.079 1.114 2.716 - 1TET O2 11 4.149 1.191 2.811 - 1TET C10 12 4.174 1.116 2.932 - 1TET C11 13 4.143 1.024 2.634 - 1TET C12 14 4.069 0.959 2.537 - 1TET C13 15 3.727 1.134 2.577 - 1TET C14 16 3.638 1.140 2.682 - 1TET C15 17 3.512 1.194 2.659 - 1TET C16 18 3.475 1.241 2.530 - 1TET C17 19 3.566 1.229 2.427 - 1TET C18 20 3.691 1.164 2.447 - 1TET C19 21 3.518 1.276 2.289 - 1TET N1 22 3.434 1.175 2.228 - 1TET C20 23 3.633 1.318 2.198 - 1TET C21 24 3.904 0.895 2.274 - 1TET C22 25 3.816 0.842 2.175 - 1TET H1 26 3.551 0.758 2.370 - 1TET H2 27 3.705 0.870 2.540 - 1TET H3 28 3.909 1.221 2.770 - 1TET H4 29 4.097 1.043 2.957 - 1TET H5 30 4.199 1.180 3.018 - 1TET H6 31 4.263 1.056 2.910 - 1TET H7 32 4.246 1.003 2.660 - 1TET H8 33 4.107 0.881 2.473 - 1TET H9 34 3.666 1.097 2.777 - 1TET H10 35 3.445 1.198 2.744 - 1TET H11 36 3.374 1.277 2.516 - 1TET H12 37 3.761 1.141 2.366 - 1TET H13 38 3.459 1.367 2.304 - 1TET H14 39 3.474 1.082 2.215 - 1TET H15 40 3.697 1.232 2.174 - 1TET H16 41 3.694 1.396 2.247 - 1TET H17 42 3.595 1.366 2.106 - 1TET H18 43 4.000 0.941 2.249 - 1TET H19 44 3.839 0.837 2.070 - 2TET C23 45 3.305 1.192 2.185 - 2TET O3 46 3.241 1.297 2.205 - 2TET C24 47 3.241 1.071 2.119 - 2TET C25 48 3.298 0.943 2.121 - 2TET C26 49 3.231 0.835 2.051 - 2TET C27 50 3.104 0.848 1.995 - 2TET C28 51 3.038 0.725 1.956 - 2TET C29 52 3.009 0.622 2.040 - 2TET C30 53 2.937 0.511 1.997 - 2TET C31 54 2.880 0.503 1.865 - 2TET O4 55 2.805 0.392 1.831 - 2TET C32 56 2.784 0.360 1.696 - 2TET C33 57 2.906 0.616 1.780 - 2TET C34 58 2.989 0.723 1.826 - 2TET C35 59 3.048 0.629 2.183 - 2TET C36 60 2.983 0.717 2.273 - 2TET C37 61 3.027 0.738 2.405 - 2TET C38 62 3.126 0.654 2.458 - 2TET C39 63 3.179 0.558 2.375 - 2TET C40 64 3.146 0.549 2.236 - 2TET C41 65 3.276 0.456 2.437 - 2TET N2 66 3.413 0.486 2.400 - 2TET C42 67 3.240 0.319 2.391 - 2TET C43 68 3.048 0.974 2.003 - 2TET C44 69 3.115 1.081 2.056 - 2TET H20 70 3.397 0.926 2.161 - 2TET H21 71 3.269 0.733 2.053 - 2TET H22 72 2.915 0.435 2.071 - 2TET H23 73 2.879 0.356 1.642 - 2TET H24 74 2.718 0.433 1.650 - 2TET H25 75 2.735 0.263 1.695 - 2TET H26 76 2.844 0.625 1.691 - 2TET H27 77 3.003 0.803 1.755 - 2TET H28 78 2.910 0.781 2.227 - 2TET H29 79 2.989 0.821 2.465 - 2TET H30 80 3.165 0.666 2.559 - 2TET H31 81 3.194 0.477 2.171 - 2TET H32 82 3.267 0.468 2.545 - 2TET H33 83 3.435 0.495 2.302 - 2TET H34 84 3.264 0.296 2.287 - 2TET H35 85 3.132 0.298 2.399 - 2TET H36 86 3.287 0.243 2.455 - 2TET H37 87 2.949 0.986 1.960 - 2TET H38 88 3.077 1.182 2.062 - 3TET C45 89 3.526 0.463 2.482 - 3TET O5 90 3.506 0.447 2.600 - 3TET C46 91 3.656 0.450 2.426 - 3TET C47 92 3.768 0.475 2.511 - 3TET C48 93 3.896 0.471 2.453 - 3TET C49 94 3.918 0.436 2.314 - 3TET C50 95 4.062 0.424 2.265 - 3TET C51 96 4.107 0.315 2.190 - 3TET C52 97 4.247 0.295 2.168 - 3TET C53 98 4.342 0.389 2.202 - 3TET O6 99 4.476 0.362 2.164 - 3TET C54 100 4.544 0.452 2.083 - 3TET C55 101 4.294 0.507 2.254 - 3TET C56 102 4.158 0.521 2.288 - 3TET C57 103 4.022 0.201 2.153 - 3TET C58 104 4.004 0.171 2.018 - 3TET C59 105 3.921 0.062 1.978 - 3TET C60 106 3.861 -0.021 2.073 - 3TET C61 107 3.873 0.010 2.209 - 3TET C62 108 3.954 0.118 2.247 - 3TET C63 109 3.801 -0.078 2.315 - 3TET N3 110 3.781 -0.009 2.436 - 3TET C64 111 3.894 -0.201 2.325 - 3TET C65 112 3.807 0.417 2.236 - 3TET C66 113 3.676 0.419 2.290 - 3TET H39 114 3.764 0.490 2.618 - 3TET H40 115 3.983 0.485 2.516 - 3TET H41 116 4.287 0.203 2.127 - 3TET H42 117 4.596 0.526 2.143 - 3TET H43 118 4.478 0.500 2.010 - 3TET H44 119 4.620 0.399 2.024 - 3TET H45 120 4.369 0.585 2.264 - 3TET H46 121 4.117 0.609 2.335 - 3TET H47 122 4.060 0.229 1.946 - 3TET H48 123 3.917 0.043 1.871 - 3TET H49 124 3.803 -0.106 2.038 - 3TET H50 125 3.964 0.140 2.352 - 3TET H51 126 3.705 -0.112 2.273 - 3TET H52 127 3.856 -0.007 2.504 - 3TET H53 128 3.905 -0.254 2.230 - 3TET H54 129 3.856 -0.277 2.394 - 3TET H55 130 3.996 -0.172 2.353 - 3TET H56 131 3.822 0.402 2.130 - 3TET H57 132 3.590 0.410 2.225 - 4TET C67 133 3.664 0.041 2.489 - 4TET O7 134 3.563 0.020 2.422 - 4TET C68 135 3.664 0.121 2.611 - 4TET C69 136 3.552 0.114 2.693 - 4TET C70 137 3.547 0.184 2.820 - 4TET C71 138 3.661 0.254 2.862 - 4TET C72 139 3.663 0.337 2.985 - 4TET C73 140 3.768 0.343 3.084 - 4TET C74 141 3.758 0.433 3.198 - 4TET C75 142 3.635 0.502 3.213 - 4TET O8 143 3.631 0.587 3.323 - 4TET C76 144 3.547 0.707 3.316 - 4TET C77 145 3.527 0.478 3.128 - 4TET C78 146 3.540 0.404 3.017 - 4TET C79 147 3.895 0.282 3.057 - 4TET C80 148 4.012 0.359 3.047 - 4TET C81 149 4.127 0.302 3.008 - 4TET C82 150 4.129 0.163 2.979 - 4TET C83 151 4.019 0.086 2.998 - 4TET C84 152 3.902 0.142 3.041 - 4TET C85 153 4.021 -0.056 2.947 - 4TET N4 154 3.971 -0.054 2.809 - 4TET C86 155 3.950 -0.157 3.034 - 4TET C87 156 3.773 0.262 2.774 - 4TET C88 157 3.772 0.197 2.652 - 4TET H58 158 3.465 0.056 2.664 - 4TET H59 159 3.459 0.183 2.883 - 4TET H60 160 3.847 0.447 3.260 - 4TET H61 161 3.442 0.682 3.335 - 4TET H62 162 3.554 0.747 3.214 - 4TET H63 163 3.568 0.784 3.389 - 4TET H64 164 3.434 0.528 3.154 - 4TET H65 165 3.458 0.411 2.946 - 4TET H66 166 4.011 0.467 3.055 - 4TET H67 167 4.214 0.366 2.993 - 4TET H68 168 4.216 0.122 2.928 - 4TET H69 169 3.814 0.078 3.040 - 4TET H70 170 4.125 -0.087 2.946 - 4TET H71 171 3.874 -0.023 2.797 - 4TET H72 172 3.983 -0.255 3.003 - 4TET H73 173 3.841 -0.146 3.027 - 4TET H74 174 3.970 -0.145 3.142 - 4TET H75 175 3.855 0.330 2.797 - 4TET H76 176 3.855 0.208 2.584 - 5CAP C89 177 3.651 0.561 1.918 - 5CAP O9 178 3.713 0.641 2.020 - 5CAP H77 179 3.607 0.464 1.947 - 5CAP H78 180 3.726 0.543 1.841 - 5CAP H79 181 3.569 0.616 1.869 - 6CAP C90 182 4.425 0.010 2.678 - 6CAP C91 183 4.280 0.019 2.621 - 6CAP C92 184 4.277 -0.058 2.484 - 6CAP C93 185 4.248 0.170 2.594 - 6CAP O10 186 4.191 -0.038 2.719 - 6CAP C94 187 4.057 -0.019 2.709 - 6CAP O11 188 3.999 0.004 2.607 - 6CAP H80 189 4.445 0.080 2.759 - 6CAP H81 190 4.493 0.025 2.594 - 6CAP H82 191 4.433 -0.092 2.717 - 6CAP H83 192 4.179 -0.050 2.437 - 6CAP H84 193 4.285 -0.166 2.501 - 6CAP H85 194 4.347 -0.015 2.411 - 6CAP H86 195 4.248 0.217 2.693 - 6CAP H87 196 4.324 0.230 2.541 - 6CAP H88 197 4.154 0.183 2.541 - 4.37778 4.37778 4.37778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154000.0 - 197 - 1TET C1 1 3.262 1.120 2.272 - 1TET O1 2 3.155 1.119 2.330 - 1TET C2 3 3.373 1.171 2.355 - 1TET C3 4 3.357 1.183 2.494 - 1TET C4 5 3.466 1.239 2.563 - 1TET C5 6 3.581 1.283 2.503 - 1TET C6 7 3.679 1.363 2.571 - 1TET C7 8 3.824 1.336 2.555 - 1TET C8 9 3.912 1.429 2.614 - 1TET C9 10 3.870 1.547 2.675 - 1TET O2 11 3.970 1.620 2.737 - 1TET C10 12 3.960 1.767 2.737 - 1TET C11 13 3.734 1.570 2.690 - 1TET C12 14 3.641 1.478 2.635 - 1TET C13 15 3.885 1.226 2.474 - 1TET C14 16 3.985 1.259 2.384 - 1TET C15 17 4.052 1.164 2.300 - 1TET C16 18 4.010 1.032 2.320 - 1TET C17 19 3.908 0.993 2.404 - 1TET C18 20 3.852 1.091 2.485 - 1TET C19 21 3.882 0.843 2.420 - 1TET N1 22 3.743 0.809 2.384 - 1TET C20 23 3.904 0.791 2.561 - 1TET C21 24 3.590 1.265 2.365 - 1TET C22 25 3.490 1.202 2.290 - 1TET H1 26 3.271 1.144 2.547 - 1TET H2 27 3.466 1.238 2.672 - 1TET H3 28 4.018 1.406 2.611 - 1TET H4 29 4.052 1.815 2.774 - 1TET H5 30 3.878 1.799 2.801 - 1TET H6 31 3.940 1.799 2.635 - 1TET H7 32 3.700 1.654 2.751 - 1TET H8 33 3.540 1.514 2.652 - 1TET H9 34 4.012 1.364 2.373 - 1TET H10 35 4.135 1.193 2.236 - 1TET H11 36 4.061 0.955 2.263 - 1TET H12 37 3.780 1.058 2.558 - 1TET H13 38 3.953 0.789 2.356 - 1TET H14 39 3.669 0.806 2.454 - 1TET H15 40 3.883 0.685 2.579 - 1TET H16 41 3.833 0.837 2.630 - 1TET H17 42 4.007 0.799 2.595 - 1TET H18 43 3.672 1.300 2.303 - 1TET H19 44 3.494 1.194 2.181 - 2TET C23 45 3.707 0.769 2.255 - 2TET O3 46 3.792 0.758 2.165 - 2TET C24 47 3.567 0.743 2.215 - 2TET C25 48 3.464 0.755 2.307 - 2TET C26 49 3.325 0.731 2.279 - 2TET C27 50 3.281 0.693 2.148 - 2TET C28 51 3.141 0.661 2.112 - 2TET C29 52 3.045 0.590 2.195 - 2TET C30 53 2.915 0.579 2.147 - 2TET C31 54 2.870 0.632 2.024 - 2TET O4 55 2.737 0.629 1.995 - 2TET C32 56 2.700 0.627 1.857 - 2TET C33 57 2.961 0.692 1.945 - 2TET C34 58 3.093 0.709 1.988 - 2TET C35 59 3.075 0.557 2.332 - 2TET C36 60 3.005 0.614 2.439 - 2TET C37 61 3.041 0.581 2.572 - 2TET C38 62 3.133 0.484 2.593 - 2TET C39 63 3.207 0.427 2.486 - 2TET C40 64 3.175 0.458 2.351 - 2TET C41 65 3.327 0.341 2.520 - 2TET N2 66 3.437 0.362 2.430 - 2TET C42 67 3.292 0.195 2.508 - 2TET C43 68 3.384 0.678 2.055 - 2TET C44 69 3.520 0.704 2.088 - 2TET H20 70 3.485 0.789 2.409 - 2TET H21 71 3.252 0.747 2.358 - 2TET H22 72 2.836 0.532 2.207 - 2TET H23 73 2.762 0.553 1.808 - 2TET H24 74 2.714 0.727 1.811 - 2TET H25 75 2.596 0.596 1.840 - 2TET H26 76 2.938 0.733 1.846 - 2TET H27 77 3.158 0.771 1.927 - 2TET H28 78 2.928 0.686 2.413 - 2TET H29 79 2.995 0.628 2.659 - 2TET H30 80 3.158 0.441 2.690 - 2TET H31 81 3.233 0.416 2.269 - 2TET H32 82 3.345 0.356 2.626 - 2TET H33 83 3.443 0.292 2.356 - 2TET H34 84 3.237 0.180 2.414 - 2TET H35 85 3.224 0.168 2.589 - 2TET H36 86 3.373 0.121 2.506 - 2TET H37 87 3.363 0.660 1.950 - 2TET H38 88 3.593 0.698 2.008 - 3TET C45 89 3.540 0.446 2.447 - 3TET O5 90 3.538 0.532 2.538 - 3TET C46 91 3.659 0.428 2.365 - 3TET C47 92 3.784 0.455 2.411 - 3TET C48 93 3.898 0.437 2.335 - 3TET C49 94 3.890 0.391 2.207 - 3TET C50 95 4.016 0.403 2.123 - 3TET C51 96 4.056 0.307 2.022 - 3TET C52 97 4.162 0.343 1.930 - 3TET C53 98 4.229 0.464 1.949 - 3TET O6 99 4.343 0.487 1.870 - 3TET C54 100 4.464 0.444 1.939 - 3TET C55 101 4.197 0.550 2.049 - 3TET C56 102 4.090 0.522 2.134 - 3TET C57 103 3.996 0.170 2.003 - 3TET C58 104 3.953 0.121 1.878 - 3TET C59 105 3.882 -0.000 1.868 - 3TET C60 106 3.845 -0.072 1.984 - 3TET C61 107 3.872 -0.020 2.112 - 3TET C62 108 3.955 0.097 2.114 - 3TET C63 109 3.833 -0.099 2.236 - 3TET N3 110 3.844 -0.020 2.358 - 3TET C64 111 3.913 -0.221 2.242 - 3TET C65 112 3.766 0.347 2.161 - 3TET C66 113 3.650 0.364 2.239 - 3TET H39 114 3.797 0.486 2.514 - 3TET H40 115 3.992 0.463 2.384 - 3TET H41 116 4.188 0.279 1.847 - 3TET H42 117 4.470 0.479 2.042 - 3TET H43 118 4.548 0.500 1.899 - 3TET H44 119 4.485 0.337 1.938 - 3TET H45 120 4.261 0.637 2.061 - 3TET H46 121 4.060 0.595 2.208 - 3TET H47 122 3.969 0.172 1.784 - 3TET H48 123 3.850 -0.039 1.772 - 3TET H49 124 3.776 -0.153 1.968 - 3TET H50 125 3.993 0.139 2.206 - 3TET H51 126 3.729 -0.130 2.226 - 3TET H52 127 3.926 -0.034 2.419 - 3TET H53 128 3.924 -0.263 2.142 - 3TET H54 129 3.875 -0.307 2.298 - 3TET H55 130 4.006 -0.195 2.293 - 3TET H56 131 3.752 0.312 2.059 - 3TET H57 132 3.552 0.346 2.197 - 4TET C67 133 3.741 0.047 2.420 - 4TET O7 134 3.629 0.040 2.368 - 4TET C68 135 3.777 0.135 2.538 - 4TET C69 136 3.666 0.189 2.611 - 4TET C70 137 3.683 0.288 2.702 - 4TET C71 138 3.814 0.333 2.738 - 4TET C72 139 3.826 0.431 2.841 - 4TET C73 140 3.921 0.417 2.947 - 4TET C74 141 3.929 0.525 3.036 - 4TET C75 142 3.856 0.645 3.019 - 4TET O8 143 3.878 0.747 3.106 - 4TET C76 144 3.825 0.877 3.099 - 4TET C77 145 3.757 0.650 2.919 - 4TET C78 146 3.743 0.546 2.829 - 4TET C79 147 4.005 0.300 2.977 - 4TET C80 148 4.132 0.308 3.030 - 4TET C81 149 4.200 0.193 3.066 - 4TET C82 150 4.142 0.066 3.054 - 4TET C83 151 4.017 0.051 2.990 - 4TET C84 152 3.944 0.170 2.959 - 4TET C85 153 3.951 -0.080 2.961 - 4TET N4 154 3.918 -0.081 2.815 - 4TET C86 155 3.815 -0.105 3.033 - 4TET C87 156 3.923 0.276 2.666 - 4TET C88 157 3.901 0.184 2.565 - 4TET H58 158 3.565 0.151 2.596 - 4TET H59 159 3.597 0.319 2.761 - 4TET H60 160 4.006 0.526 3.113 - 4TET H61 161 3.833 0.909 2.994 - 4TET H62 162 3.878 0.945 3.167 - 4TET H63 163 3.718 0.871 3.120 - 4TET H64 164 3.696 0.740 2.906 - 4TET H65 165 3.678 0.561 2.744 - 4TET H66 166 4.174 0.405 3.052 - 4TET H67 167 4.298 0.189 3.114 - 4TET H68 168 4.204 -0.020 3.082 - 4TET H69 169 3.849 0.152 2.911 - 4TET H70 170 4.016 -0.164 2.984 - 4TET H71 171 3.929 0.008 2.764 - 4TET H72 172 3.836 -0.111 3.141 - 4TET H73 173 3.781 -0.203 2.999 - 4TET H74 174 3.742 -0.026 3.010 - 4TET H75 175 4.026 0.302 2.690 - 4TET H76 176 3.993 0.152 2.516 - 5CAP C89 177 3.166 1.049 2.071 - 5CAP O9 178 3.286 1.076 2.146 - 5CAP H77 179 3.111 1.143 2.058 - 5CAP H78 180 3.095 0.985 2.126 - 5CAP H79 181 3.203 0.998 1.982 - 6CAP C90 182 4.077 -0.515 2.817 - 6CAP C91 183 4.031 -0.407 2.714 - 6CAP C92 184 3.910 -0.467 2.638 - 6CAP C93 185 4.147 -0.391 2.618 - 6CAP O10 186 3.986 -0.295 2.792 - 6CAP C94 187 3.945 -0.183 2.730 - 6CAP O11 188 3.929 -0.163 2.607 - 6CAP H80 189 4.152 -0.471 2.884 - 6CAP H81 190 4.127 -0.604 2.778 - 6CAP H82 191 3.985 -0.547 2.865 - 6CAP H83 192 3.826 -0.462 2.706 - 6CAP H84 193 3.929 -0.571 2.607 - 6CAP H85 194 3.888 -0.408 2.549 - 6CAP H86 195 4.112 -0.338 2.528 - 6CAP H87 196 4.232 -0.340 2.664 - 6CAP H88 197 4.182 -0.488 2.580 - 4.36528 4.36528 4.36528 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158000.0 - 197 - 1TET C1 1 3.622 1.084 2.031 - 1TET O1 2 3.512 1.111 1.980 - 1TET C2 3 3.637 1.121 2.175 - 1TET C3 4 3.517 1.135 2.255 - 1TET C4 5 3.527 1.174 2.387 - 1TET C5 6 3.649 1.209 2.443 - 1TET C6 7 3.651 1.266 2.580 - 1TET C7 8 3.751 1.231 2.675 - 1TET C8 9 3.769 1.300 2.798 - 1TET C9 10 3.685 1.404 2.827 - 1TET O2 11 3.706 1.478 2.939 - 1TET C10 12 3.620 1.582 2.979 - 1TET C11 13 3.580 1.433 2.738 - 1TET C12 14 3.566 1.376 2.610 - 1TET C13 15 3.845 1.120 2.651 - 1TET C14 16 3.984 1.135 2.662 - 1TET C15 17 4.077 1.029 2.644 - 1TET C16 18 4.027 0.899 2.617 - 1TET C17 19 3.888 0.882 2.589 - 1TET C18 20 3.799 0.996 2.604 - 1TET C19 21 3.840 0.750 2.544 - 1TET N1 22 3.726 0.754 2.459 - 1TET C20 23 3.795 0.664 2.666 - 1TET C21 24 3.766 1.183 2.364 - 1TET C22 25 3.763 1.135 2.232 - 1TET H1 26 3.422 1.114 2.208 - 1TET H2 27 3.435 1.187 2.442 - 1TET H3 28 3.850 1.275 2.866 - 1TET H4 29 3.663 1.643 3.059 - 1TET H5 30 3.527 1.532 3.007 - 1TET H6 31 3.608 1.657 2.900 - 1TET H7 32 3.500 1.501 2.769 - 1TET H8 33 3.494 1.412 2.538 - 1TET H9 34 4.014 1.237 2.681 - 1TET H10 35 4.183 1.048 2.659 - 1TET H11 36 4.102 0.823 2.596 - 1TET H12 37 3.691 0.983 2.598 - 1TET H13 38 3.918 0.693 2.493 - 1TET H14 39 3.638 0.712 2.489 - 1TET H15 40 3.742 0.572 2.638 - 1TET H16 41 3.719 0.709 2.729 - 1TET H17 42 3.876 0.634 2.733 - 1TET H18 43 3.864 1.210 2.403 - 1TET H19 44 3.854 1.121 2.173 - 2TET C23 45 3.738 0.753 2.323 - 2TET O3 46 3.852 0.764 2.276 - 2TET C24 47 3.611 0.749 2.244 - 2TET C25 48 3.494 0.811 2.295 - 2TET C26 49 3.375 0.794 2.226 - 2TET C27 50 3.371 0.730 2.101 - 2TET C28 51 3.250 0.722 2.022 - 2TET C29 52 3.124 0.678 2.076 - 2TET C30 53 3.009 0.685 1.995 - 2TET C31 54 3.019 0.728 1.863 - 2TET O4 55 2.909 0.732 1.790 - 2TET C32 56 2.887 0.831 1.686 - 2TET C33 57 3.144 0.766 1.811 - 2TET C34 58 3.256 0.766 1.892 - 2TET C35 59 3.107 0.629 2.209 - 2TET C36 60 3.006 0.682 2.296 - 2TET C37 61 2.996 0.634 2.427 - 2TET C38 62 3.076 0.525 2.465 - 2TET C39 63 3.177 0.472 2.387 - 2TET C40 64 3.185 0.519 2.254 - 2TET C41 65 3.262 0.354 2.435 - 2TET N2 66 3.386 0.351 2.361 - 2TET C42 67 3.191 0.221 2.391 - 2TET C43 68 3.487 0.672 2.049 - 2TET C44 69 3.605 0.680 2.122 - 2TET H20 70 3.495 0.872 2.385 - 2TET H21 71 3.291 0.847 2.269 - 2TET H22 72 2.915 0.644 2.031 - 2TET H23 73 2.790 0.810 1.642 - 2TET H24 74 2.962 0.829 1.606 - 2TET H25 75 2.884 0.931 1.732 - 2TET H26 76 3.148 0.795 1.706 - 2TET H27 77 3.355 0.795 1.858 - 2TET H28 78 2.940 0.766 2.276 - 2TET H29 79 2.920 0.669 2.496 - 2TET H30 80 3.054 0.483 2.563 - 2TET H31 81 3.265 0.490 2.186 - 2TET H32 82 3.276 0.361 2.542 - 2TET H33 83 3.401 0.285 2.285 - 2TET H34 84 3.235 0.134 2.440 - 2TET H35 85 3.203 0.198 2.284 - 2TET H36 86 3.085 0.225 2.416 - 2TET H37 87 3.483 0.630 1.949 - 2TET H38 88 3.695 0.633 2.083 - 3TET C45 89 3.504 0.422 2.393 - 3TET O5 90 3.510 0.502 2.490 - 3TET C46 91 3.624 0.391 2.315 - 3TET C47 92 3.752 0.420 2.361 - 3TET C48 93 3.861 0.400 2.280 - 3TET C49 94 3.855 0.350 2.155 - 3TET C50 95 3.975 0.347 2.072 - 3TET C51 96 4.009 0.225 1.999 - 3TET C52 97 4.115 0.232 1.910 - 3TET C53 98 4.188 0.352 1.896 - 3TET O6 99 4.295 0.338 1.806 - 3TET C54 100 4.412 0.423 1.821 - 3TET C55 101 4.165 0.468 1.973 - 3TET C56 102 4.056 0.463 2.058 - 3TET C57 103 3.945 0.096 2.018 - 3TET C58 104 3.910 0.004 1.918 - 3TET C59 105 3.847 -0.116 1.945 - 3TET C60 106 3.817 -0.153 2.078 - 3TET C61 107 3.848 -0.067 2.187 - 3TET C62 108 3.916 0.057 2.157 - 3TET C63 109 3.821 -0.118 2.322 - 3TET N3 110 3.809 -0.013 2.421 - 3TET C64 111 3.934 -0.213 2.371 - 3TET C65 112 3.725 0.308 2.107 - 3TET C66 113 3.611 0.333 2.187 - 3TET H39 114 3.768 0.457 2.462 - 3TET H40 115 3.956 0.422 2.326 - 3TET H41 116 4.153 0.145 1.860 - 3TET H42 117 4.387 0.527 1.794 - 3TET H43 118 4.488 0.387 1.751 - 3TET H44 119 4.445 0.426 1.925 - 3TET H45 120 4.224 0.559 1.968 - 3TET H46 121 4.034 0.551 2.117 - 3TET H47 122 3.934 0.036 1.818 - 3TET H48 123 3.813 -0.174 1.861 - 3TET H49 124 3.766 -0.249 2.090 - 3TET H50 125 3.939 0.123 2.241 - 3TET H51 126 3.735 -0.186 2.327 - 3TET H52 127 3.893 -0.005 2.479 - 3TET H53 128 4.026 -0.157 2.385 - 3TET H54 129 3.952 -0.291 2.295 - 3TET H55 130 3.911 -0.263 2.465 - 3TET H56 131 3.721 0.266 2.007 - 3TET H57 132 3.515 0.300 2.149 - 4TET C67 133 3.693 0.058 2.454 - 4TET O7 134 3.593 0.023 2.393 - 4TET C68 135 3.681 0.157 2.562 - 4TET C69 136 3.555 0.178 2.617 - 4TET C70 137 3.552 0.268 2.723 - 4TET C71 138 3.660 0.329 2.786 - 4TET C72 139 3.648 0.419 2.911 - 4TET C73 140 3.731 0.409 3.030 - 4TET C74 141 3.709 0.489 3.136 - 4TET C75 142 3.606 0.581 3.129 - 4TET O8 143 3.578 0.663 3.241 - 4TET C76 144 3.493 0.783 3.226 - 4TET C77 145 3.524 0.590 3.016 - 4TET C78 146 3.549 0.511 2.907 - 4TET C79 147 3.842 0.314 3.038 - 4TET C80 148 3.974 0.362 3.069 - 4TET C81 149 4.085 0.285 3.052 - 4TET C82 150 4.068 0.151 3.019 - 4TET C83 151 3.941 0.096 2.988 - 4TET C84 152 3.826 0.179 2.999 - 4TET C85 153 3.929 -0.055 2.959 - 4TET N4 154 3.925 -0.072 2.815 - 4TET C86 155 3.804 -0.114 3.018 - 4TET C87 156 3.781 0.302 2.726 - 4TET C88 157 3.794 0.218 2.619 - 4TET H58 158 3.463 0.137 2.576 - 4TET H59 159 3.452 0.300 2.749 - 4TET H60 160 3.772 0.486 3.225 - 4TET H61 161 3.509 0.840 3.136 - 4TET H62 162 3.506 0.854 3.308 - 4TET H63 163 3.387 0.759 3.240 - 4TET H64 164 3.440 0.657 3.000 - 4TET H65 165 3.486 0.515 2.820 - 4TET H66 166 3.996 0.463 3.102 - 4TET H67 167 4.180 0.335 3.066 - 4TET H68 168 4.159 0.094 3.004 - 4TET H69 169 3.729 0.133 2.988 - 4TET H70 170 4.020 -0.100 3.000 - 4TET H71 171 3.851 -0.015 2.772 - 4TET H72 172 3.811 -0.224 3.014 - 4TET H73 173 3.713 -0.081 2.968 - 4TET H74 174 3.800 -0.073 3.119 - 4TET H75 175 3.869 0.350 2.767 - 4TET H76 176 3.893 0.202 2.580 - 5CAP C89 177 3.692 0.983 1.827 - 5CAP O9 178 3.720 1.031 1.961 - 5CAP H77 179 3.621 0.899 1.833 - 5CAP H78 180 3.784 0.942 1.785 - 5CAP H79 181 3.657 1.067 1.765 - 6CAP C90 182 4.369 -0.183 2.822 - 6CAP C91 183 4.270 -0.126 2.716 - 6CAP C92 184 4.261 -0.213 2.595 - 6CAP C93 185 4.321 0.016 2.674 - 6CAP O10 186 4.146 -0.129 2.783 - 6CAP C94 187 4.036 -0.080 2.736 - 6CAP O11 188 4.017 -0.026 2.624 - 6CAP H80 189 4.351 -0.122 2.911 - 6CAP H81 190 4.473 -0.171 2.791 - 6CAP H82 191 4.358 -0.288 2.847 - 6CAP H83 192 4.185 -0.179 2.524 - 6CAP H84 193 4.246 -0.317 2.624 - 6CAP H85 194 4.360 -0.210 2.546 - 6CAP H86 195 4.430 0.014 2.665 - 6CAP H87 196 4.281 0.054 2.580 - 6CAP H88 197 4.293 0.086 2.754 - 4.35427 4.35427 4.35427 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204000.0 - 197 - 1TET C1 1 3.485 1.102 2.163 - 1TET O1 2 3.363 1.087 2.156 - 1TET C2 3 3.547 1.128 2.297 - 1TET C3 4 3.473 1.137 2.420 - 1TET C4 5 3.537 1.181 2.540 - 1TET C5 6 3.672 1.215 2.544 - 1TET C6 7 3.739 1.252 2.674 - 1TET C7 8 3.871 1.206 2.714 - 1TET C8 9 3.936 1.255 2.818 - 1TET C9 10 3.874 1.346 2.902 - 1TET O2 11 3.943 1.388 3.012 - 1TET C10 12 3.887 1.477 3.102 - 1TET C11 13 3.742 1.381 2.873 - 1TET C12 14 3.674 1.339 2.759 - 1TET C13 15 3.941 1.104 2.634 - 1TET C14 16 4.072 1.123 2.580 - 1TET C15 17 4.133 1.013 2.513 - 1TET C16 18 4.071 0.890 2.497 - 1TET C17 19 3.938 0.870 2.540 - 1TET C18 20 3.879 0.973 2.617 - 1TET C19 21 3.861 0.742 2.516 - 1TET N1 22 3.741 0.760 2.438 - 1TET C20 23 3.818 0.673 2.657 - 1TET C21 24 3.744 1.208 2.422 - 1TET C22 25 3.686 1.159 2.303 - 1TET H1 26 3.366 1.124 2.410 - 1TET H2 27 3.470 1.178 2.626 - 1TET H3 28 4.038 1.230 2.848 - 1TET H4 29 3.951 1.504 3.185 - 1TET H5 30 3.796 1.439 3.147 - 1TET H6 31 3.853 1.567 3.050 - 1TET H7 32 3.696 1.448 2.945 - 1TET H8 33 3.568 1.360 2.740 - 1TET H9 34 4.120 1.219 2.597 - 1TET H10 35 4.229 1.030 2.465 - 1TET H11 36 4.121 0.812 2.440 - 1TET H12 37 3.776 0.959 2.649 - 1TET H13 38 3.921 0.669 2.459 - 1TET H14 39 3.657 0.751 2.494 - 1TET H15 40 3.757 0.585 2.637 - 1TET H16 41 3.776 0.738 2.735 - 1TET H17 42 3.913 0.636 2.698 - 1TET H18 43 3.850 1.230 2.423 - 1TET H19 44 3.746 1.152 2.213 - 2TET C23 45 3.740 0.737 2.301 - 2TET O3 46 3.849 0.735 2.243 - 2TET C24 47 3.608 0.726 2.225 - 2TET C25 48 3.493 0.777 2.282 - 2TET C26 49 3.371 0.774 2.213 - 2TET C27 50 3.357 0.705 2.087 - 2TET C28 51 3.222 0.703 2.020 - 2TET C29 52 3.097 0.663 2.076 - 2TET C30 53 2.981 0.685 2.001 - 2TET C31 54 2.988 0.699 1.865 - 2TET O4 55 2.870 0.692 1.795 - 2TET C32 56 2.866 0.711 1.657 - 2TET C33 57 3.113 0.731 1.801 - 2TET C34 58 3.228 0.726 1.875 - 2TET C35 59 3.085 0.617 2.216 - 2TET C36 60 2.992 0.675 2.299 - 2TET C37 61 2.978 0.627 2.436 - 2TET C38 62 3.057 0.523 2.481 - 2TET C39 63 3.153 0.471 2.404 - 2TET C40 64 3.165 0.520 2.270 - 2TET C41 65 3.255 0.374 2.459 - 2TET N2 66 3.373 0.345 2.371 - 2TET C42 67 3.180 0.235 2.468 - 2TET C43 68 3.480 0.656 2.030 - 2TET C44 69 3.605 0.673 2.093 - 2TET H20 70 3.508 0.832 2.375 - 2TET H21 71 3.281 0.823 2.252 - 2TET H22 72 2.881 0.672 2.041 - 2TET H23 73 2.918 0.630 1.604 - 2TET H24 74 2.905 0.806 1.620 - 2TET H25 75 2.759 0.707 1.633 - 2TET H26 76 3.118 0.748 1.694 - 2TET H27 77 3.323 0.748 1.829 - 2TET H28 78 2.923 0.754 2.269 - 2TET H29 79 2.908 0.673 2.506 - 2TET H30 80 3.058 0.502 2.588 - 2TET H31 81 3.246 0.485 2.207 - 2TET H32 82 3.289 0.401 2.559 - 2TET H33 83 3.370 0.260 2.316 - 2TET H34 84 3.146 0.203 2.368 - 2TET H35 85 3.097 0.245 2.538 - 2TET H36 86 3.247 0.156 2.503 - 2TET H37 87 3.465 0.608 1.934 - 2TET H38 88 3.695 0.631 2.048 - 3TET C45 89 3.492 0.408 2.393 - 3TET O5 90 3.496 0.503 2.473 - 3TET C46 91 3.607 0.384 2.304 - 3TET C47 92 3.735 0.415 2.342 - 3TET C48 93 3.835 0.403 2.253 - 3TET C49 94 3.810 0.358 2.120 - 3TET C50 95 3.916 0.359 2.020 - 3TET C51 96 3.971 0.244 1.962 - 3TET C52 97 4.084 0.250 1.883 - 3TET C53 98 4.136 0.376 1.851 - 3TET O6 99 4.255 0.387 1.784 - 3TET C54 100 4.228 0.386 1.637 - 3TET C55 101 4.082 0.493 1.905 - 3TET C56 102 3.975 0.485 1.993 - 3TET C57 103 3.916 0.112 1.994 - 3TET C58 104 3.877 0.024 1.886 - 3TET C59 105 3.835 -0.105 1.921 - 3TET C60 106 3.831 -0.146 2.056 - 3TET C61 107 3.870 -0.066 2.160 - 3TET C62 108 3.911 0.064 2.126 - 3TET C63 109 3.869 -0.131 2.306 - 3TET N3 110 3.850 -0.029 2.406 - 3TET C64 111 3.998 -0.202 2.324 - 3TET C65 112 3.684 0.325 2.078 - 3TET C66 113 3.575 0.336 2.170 - 3TET H39 114 3.761 0.439 2.445 - 3TET H40 115 3.936 0.419 2.286 - 3TET H41 116 4.136 0.160 1.855 - 3TET H42 117 4.315 0.339 1.589 - 3TET H43 118 4.197 0.484 1.601 - 3TET H44 119 4.146 0.319 1.609 - 3TET H45 120 4.131 0.587 1.884 - 3TET H46 121 3.951 0.571 2.055 - 3TET H47 122 3.880 0.048 1.780 - 3TET H48 123 3.814 -0.181 1.847 - 3TET H49 124 3.808 -0.251 2.072 - 3TET H50 125 3.938 0.131 2.206 - 3TET H51 126 3.783 -0.197 2.316 - 3TET H52 127 3.920 -0.027 2.480 - 3TET H53 128 4.085 -0.137 2.309 - 3TET H54 129 3.996 -0.291 2.261 - 3TET H55 130 3.998 -0.235 2.428 - 3TET H56 131 3.668 0.293 1.975 - 3TET H57 132 3.471 0.320 2.148 - 4TET C67 133 3.728 0.021 2.447 - 4TET O7 134 3.623 -0.004 2.391 - 4TET C68 135 3.705 0.115 2.565 - 4TET C69 136 3.576 0.148 2.623 - 4TET C70 137 3.564 0.242 2.723 - 4TET C71 138 3.684 0.310 2.763 - 4TET C72 139 3.669 0.416 2.864 - 4TET C73 140 3.757 0.432 2.973 - 4TET C74 141 3.741 0.546 3.050 - 4TET C75 142 3.642 0.639 3.029 - 4TET O8 143 3.637 0.744 3.122 - 4TET C76 144 3.527 0.835 3.121 - 4TET C77 145 3.552 0.628 2.923 - 4TET C78 146 3.570 0.511 2.841 - 4TET C79 147 3.864 0.328 3.008 - 4TET C80 148 3.988 0.371 3.050 - 4TET C81 149 4.088 0.276 3.078 - 4TET C82 150 4.063 0.139 3.068 - 4TET C83 151 3.939 0.095 3.039 - 4TET C84 152 3.838 0.189 3.009 - 4TET C85 153 3.923 -0.054 3.010 - 4TET N4 154 3.897 -0.075 2.871 - 4TET C86 155 3.816 -0.120 3.089 - 4TET C87 156 3.806 0.281 2.710 - 4TET C88 157 3.824 0.175 2.616 - 4TET H58 158 3.489 0.114 2.570 - 4TET H59 159 3.472 0.278 2.765 - 4TET H60 160 3.806 0.574 3.133 - 4TET H61 161 3.433 0.779 3.120 - 4TET H62 162 3.522 0.907 3.037 - 4TET H63 163 3.526 0.889 3.216 - 4TET H64 164 3.474 0.701 2.908 - 4TET H65 165 3.505 0.516 2.754 - 4TET H66 166 4.008 0.477 3.052 - 4TET H67 167 4.190 0.305 3.096 - 4TET H68 168 4.145 0.068 3.082 - 4TET H69 169 3.740 0.151 2.977 - 4TET H70 170 4.010 -0.115 3.039 - 4TET H71 171 3.803 -0.097 2.839 - 4TET H72 172 3.720 -0.074 3.064 - 4TET H73 173 3.830 -0.099 3.196 - 4TET H74 174 3.811 -0.226 3.069 - 4TET H75 175 3.895 0.339 2.732 - 4TET H76 176 3.920 0.146 2.575 - 5CAP C89 177 3.512 1.073 1.927 - 5CAP O9 178 3.571 1.102 2.058 - 5CAP H77 179 3.446 1.151 1.886 - 5CAP H78 180 3.459 0.978 1.917 - 5CAP H79 181 3.591 1.065 1.854 - 6CAP C90 182 4.265 -0.168 2.654 - 6CAP C91 183 4.236 -0.037 2.727 - 6CAP C92 184 4.207 0.077 2.631 - 6CAP C93 185 4.360 0.003 2.809 - 6CAP O10 186 4.128 -0.048 2.824 - 6CAP C94 187 4.003 -0.086 2.779 - 6CAP O11 188 3.978 -0.133 2.675 - 6CAP H80 189 4.368 -0.171 2.618 - 6CAP H81 190 4.205 -0.184 2.564 - 6CAP H82 191 4.251 -0.255 2.720 - 6CAP H83 192 4.131 0.044 2.560 - 6CAP H84 193 4.301 0.104 2.581 - 6CAP H85 194 4.179 0.167 2.685 - 6CAP H86 195 4.455 -0.011 2.755 - 6CAP H87 196 4.360 0.109 2.834 - 6CAP H88 197 4.362 -0.059 2.901 - 4.34369 4.34369 4.34369 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214000.0 - 197 - 1TET C1 1 3.547 1.063 1.956 - 1TET O1 2 3.432 1.042 1.909 - 1TET C2 3 3.561 1.137 2.077 - 1TET C3 4 3.443 1.146 2.153 - 1TET C4 5 3.442 1.210 2.280 - 1TET C5 6 3.555 1.252 2.338 - 1TET C6 7 3.555 1.324 2.467 - 1TET C7 8 3.655 1.314 2.569 - 1TET C8 9 3.650 1.394 2.688 - 1TET C9 10 3.546 1.489 2.703 - 1TET O2 11 3.536 1.579 2.807 - 1TET C10 12 3.590 1.556 2.938 - 1TET C11 13 3.458 1.503 2.601 - 1TET C12 14 3.461 1.427 2.483 - 1TET C13 15 3.760 1.215 2.577 - 1TET C14 16 3.899 1.261 2.590 - 1TET C15 17 4.002 1.160 2.589 - 1TET C16 18 3.974 1.024 2.563 - 1TET C17 19 3.842 0.982 2.564 - 1TET C18 20 3.736 1.074 2.567 - 1TET C19 21 3.813 0.834 2.564 - 1TET N1 22 3.699 0.810 2.478 - 1TET C20 23 3.770 0.776 2.700 - 1TET C21 24 3.679 1.238 2.263 - 1TET C22 25 3.685 1.181 2.136 - 1TET H1 26 3.351 1.100 2.119 - 1TET H2 27 3.348 1.238 2.327 - 1TET H3 28 3.715 1.387 2.774 - 1TET H4 29 3.699 1.559 2.943 - 1TET H5 30 3.554 1.460 2.978 - 1TET H6 31 3.559 1.641 2.998 - 1TET H7 32 3.381 1.578 2.619 - 1TET H8 33 3.383 1.450 2.411 - 1TET H9 34 3.931 1.364 2.599 - 1TET H10 35 4.106 1.191 2.606 - 1TET H11 36 4.057 0.955 2.552 - 1TET H12 37 3.630 1.053 2.567 - 1TET H13 38 3.898 0.775 2.527 - 1TET H14 39 3.612 0.778 2.523 - 1TET H15 40 3.696 0.838 2.751 - 1TET H16 41 3.860 0.783 2.760 - 1TET H17 42 3.735 0.672 2.689 - 1TET H18 43 3.774 1.274 2.299 - 1TET H19 44 3.774 1.176 2.075 - 2TET C23 45 3.711 0.794 2.344 - 2TET O3 46 3.822 0.795 2.292 - 2TET C24 47 3.591 0.780 2.267 - 2TET C25 48 3.464 0.797 2.325 - 2TET C26 49 3.343 0.777 2.247 - 2TET C27 50 3.354 0.743 2.111 - 2TET C28 51 3.231 0.725 2.022 - 2TET C29 52 3.110 0.668 2.074 - 2TET C30 53 3.000 0.653 1.979 - 2TET C31 54 2.997 0.702 1.850 - 2TET O4 55 2.877 0.689 1.780 - 2TET C32 56 2.867 0.753 1.648 - 2TET C33 57 3.117 0.760 1.812 - 2TET C34 58 3.232 0.769 1.891 - 2TET C35 59 3.084 0.613 2.204 - 2TET C36 60 2.968 0.660 2.276 - 2TET C37 61 2.964 0.627 2.412 - 2TET C38 62 3.055 0.538 2.474 - 2TET C39 63 3.168 0.495 2.409 - 2TET C40 64 3.180 0.536 2.272 - 2TET C41 65 3.275 0.416 2.480 - 2TET N2 66 3.406 0.428 2.415 - 2TET C42 67 3.237 0.273 2.482 - 2TET C43 68 3.480 0.735 2.050 - 2TET C44 69 3.596 0.753 2.122 - 2TET H20 70 3.446 0.818 2.430 - 2TET H21 71 3.250 0.781 2.302 - 2TET H22 72 2.909 0.604 2.014 - 2TET H23 73 2.870 0.862 1.661 - 2TET H24 74 2.770 0.731 1.603 - 2TET H25 75 2.946 0.728 1.576 - 2TET H26 76 3.125 0.810 1.716 - 2TET H27 77 3.320 0.810 1.842 - 2TET H28 78 2.895 0.723 2.227 - 2TET H29 79 2.877 0.662 2.467 - 2TET H30 80 3.043 0.515 2.579 - 2TET H31 81 3.270 0.517 2.213 - 2TET H32 82 3.293 0.438 2.586 - 2TET H33 83 3.418 0.381 2.325 - 2TET H34 84 3.138 0.264 2.528 - 2TET H35 85 3.306 0.208 2.537 - 2TET H36 86 3.236 0.240 2.378 - 2TET H37 87 3.495 0.710 1.945 - 2TET H38 88 3.689 0.743 2.067 - 3TET C45 89 3.521 0.494 2.463 - 3TET O5 90 3.511 0.557 2.566 - 3TET C46 91 3.650 0.475 2.392 - 3TET C47 92 3.765 0.498 2.457 - 3TET C48 93 3.887 0.462 2.402 - 3TET C49 94 3.898 0.412 2.274 - 3TET C50 95 4.027 0.406 2.197 - 3TET C51 96 4.063 0.294 2.113 - 3TET C52 97 4.198 0.304 2.059 - 3TET C53 98 4.283 0.410 2.072 - 3TET O6 99 4.400 0.406 2.002 - 3TET C54 100 4.512 0.467 2.071 - 3TET C55 101 4.239 0.514 2.159 - 3TET C56 102 4.116 0.509 2.221 - 3TET C57 103 3.976 0.175 2.086 - 3TET C58 104 3.956 0.137 1.950 - 3TET C59 105 3.880 0.021 1.920 - 3TET C60 106 3.815 -0.048 2.029 - 3TET C61 107 3.835 -0.009 2.163 - 3TET C62 108 3.925 0.096 2.188 - 3TET C63 109 3.786 -0.096 2.275 - 3TET N3 110 3.788 -0.023 2.404 - 3TET C64 111 3.881 -0.209 2.291 - 3TET C65 112 3.778 0.390 2.203 - 3TET C66 113 3.655 0.416 2.262 - 3TET H39 114 3.758 0.539 2.557 - 3TET H40 115 3.980 0.487 2.451 - 3TET H41 116 4.224 0.216 2.001 - 3TET H42 117 4.515 0.425 2.172 - 3TET H43 118 4.496 0.575 2.069 - 3TET H44 119 4.606 0.449 2.016 - 3TET H45 120 4.292 0.606 2.185 - 3TET H46 121 4.091 0.591 2.287 - 3TET H47 122 3.996 0.190 1.864 - 3TET H48 123 3.870 -0.018 1.820 - 3TET H49 124 3.764 -0.141 2.008 - 3TET H50 125 3.951 0.121 2.290 - 3TET H51 126 3.686 -0.133 2.248 - 3TET H52 127 3.870 -0.035 2.463 - 3TET H53 128 3.838 -0.286 2.356 - 3TET H54 129 3.982 -0.181 2.321 - 3TET H55 130 3.897 -0.269 2.201 - 3TET H56 131 3.784 0.375 2.096 - 3TET H57 132 3.562 0.403 2.209 - 4TET C67 133 3.698 0.069 2.444 - 4TET O7 134 3.598 0.076 2.375 - 4TET C68 135 3.712 0.143 2.565 - 4TET C69 136 3.605 0.189 2.641 - 4TET C70 137 3.626 0.270 2.753 - 4TET C71 138 3.753 0.311 2.792 - 4TET C72 139 3.767 0.391 2.913 - 4TET C73 140 3.854 0.360 3.024 - 4TET C74 141 3.851 0.445 3.140 - 4TET C75 142 3.768 0.561 3.145 - 4TET O8 143 3.777 0.633 3.259 - 4TET C76 144 3.704 0.756 3.266 - 4TET C77 145 3.682 0.584 3.033 - 4TET C78 146 3.682 0.501 2.923 - 4TET C79 147 3.951 0.242 3.027 - 4TET C80 148 4.083 0.252 3.071 - 4TET C81 149 4.164 0.136 3.071 - 4TET C82 150 4.116 0.008 3.031 - 4TET C83 151 3.987 -0.004 2.988 - 4TET C84 152 3.905 0.115 2.994 - 4TET C85 153 3.933 -0.129 2.923 - 4TET N4 154 3.930 -0.107 2.783 - 4TET C86 155 3.796 -0.172 2.979 - 4TET C87 156 3.860 0.266 2.719 - 4TET C88 157 3.841 0.182 2.601 - 4TET H58 158 3.502 0.156 2.624 - 4TET H59 159 3.538 0.305 2.805 - 4TET H60 160 3.909 0.417 3.228 - 4TET H61 161 3.742 0.799 3.359 - 4TET H62 162 3.596 0.734 3.266 - 4TET H63 163 3.737 0.823 3.187 - 4TET H64 164 3.624 0.675 3.035 - 4TET H65 165 3.616 0.523 2.839 - 4TET H66 166 4.123 0.340 3.121 - 4TET H67 167 4.267 0.140 3.103 - 4TET H68 168 4.179 -0.080 3.039 - 4TET H69 169 3.803 0.108 2.956 - 4TET H70 170 4.004 -0.210 2.947 - 4TET H71 171 3.915 -0.013 2.747 - 4TET H72 172 3.770 -0.273 2.947 - 4TET H73 173 3.720 -0.111 2.930 - 4TET H74 174 3.788 -0.161 3.086 - 4TET H75 175 3.959 0.299 2.750 - 4TET H76 176 3.926 0.156 2.538 - 5CAP C89 177 3.651 0.958 1.762 - 5CAP O9 178 3.660 1.030 1.888 - 5CAP H77 179 3.737 0.984 1.699 - 5CAP H78 180 3.557 0.982 1.714 - 5CAP H79 181 3.668 0.852 1.783 - 6CAP C90 182 4.283 -0.249 2.668 - 6CAP C91 183 4.173 -0.351 2.668 - 6CAP C92 184 4.223 -0.471 2.749 - 6CAP C93 185 4.155 -0.402 2.527 - 6CAP O10 186 4.046 -0.303 2.722 - 6CAP C94 187 4.011 -0.182 2.695 - 6CAP O11 188 4.018 -0.126 2.585 - 6CAP H80 189 4.301 -0.210 2.769 - 6CAP H81 190 4.260 -0.164 2.604 - 6CAP H82 191 4.378 -0.289 2.632 - 6CAP H83 192 4.145 -0.548 2.758 - 6CAP H84 193 4.256 -0.443 2.850 - 6CAP H85 194 4.313 -0.514 2.705 - 6CAP H86 195 4.250 -0.444 2.492 - 6CAP H87 196 4.082 -0.483 2.517 - 6CAP H88 197 4.125 -0.315 2.467 - 4.34285 4.34285 4.34285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226000.0 - 197 - 1TET C1 1 3.876 0.979 2.851 - 1TET O1 2 3.971 0.927 2.913 - 1TET C2 3 3.902 1.074 2.738 - 1TET C3 4 4.030 1.099 2.692 - 1TET C4 5 4.058 1.194 2.595 - 1TET C5 6 3.959 1.270 2.530 - 1TET C6 7 3.992 1.355 2.422 - 1TET C7 8 3.926 1.368 2.298 - 1TET C8 9 3.965 1.465 2.196 - 1TET C9 10 4.068 1.554 2.223 - 1TET O2 11 4.097 1.649 2.134 - 1TET C10 12 4.168 1.766 2.170 - 1TET C11 13 4.131 1.547 2.349 - 1TET C12 14 4.098 1.448 2.441 - 1TET C13 15 3.812 1.283 2.262 - 1TET C14 16 3.684 1.334 2.224 - 1TET C15 17 3.575 1.247 2.210 - 1TET C16 18 3.587 1.109 2.206 - 1TET C17 19 3.711 1.051 2.235 - 1TET C18 20 3.816 1.139 2.277 - 1TET C19 21 3.719 0.897 2.248 - 1TET N1 22 3.594 0.831 2.203 - 1TET C20 23 3.748 0.858 2.397 - 1TET C21 24 3.825 1.243 2.577 - 1TET C22 25 3.799 1.151 2.681 - 1TET H1 26 4.110 1.042 2.738 - 1TET H2 27 4.165 1.201 2.578 - 1TET H3 28 3.925 1.469 2.096 - 1TET H4 29 4.272 1.745 2.197 - 1TET H5 30 4.125 1.811 2.261 - 1TET H6 31 4.172 1.835 2.085 - 1TET H7 32 4.207 1.619 2.373 - 1TET H8 33 4.155 1.450 2.534 - 1TET H9 34 3.675 1.442 2.211 - 1TET H10 35 3.477 1.288 2.186 - 1TET H11 36 3.498 1.055 2.174 - 1TET H12 37 3.910 1.099 2.319 - 1TET H13 38 3.803 0.862 2.187 - 1TET H14 39 3.509 0.863 2.249 - 1TET H15 40 3.686 0.909 2.470 - 1TET H16 41 3.853 0.877 2.421 - 1TET H17 42 3.739 0.749 2.408 - 1TET H18 43 3.747 1.309 2.541 - 1TET H19 44 3.697 1.145 2.719 - 2TET C23 45 3.581 0.732 2.112 - 2TET O3 46 3.679 0.698 2.051 - 2TET C24 47 3.445 0.665 2.086 - 2TET C25 48 3.339 0.691 2.172 - 2TET C26 49 3.214 0.625 2.157 - 2TET C27 50 3.198 0.535 2.049 - 2TET C28 51 3.061 0.476 2.017 - 2TET C29 52 2.959 0.446 2.112 - 2TET C30 53 2.833 0.409 2.067 - 2TET C31 54 2.797 0.403 1.934 - 2TET O4 55 2.670 0.366 1.897 - 2TET C32 56 2.608 0.421 1.780 - 2TET C33 57 2.895 0.427 1.837 - 2TET C34 58 3.024 0.460 1.881 - 2TET C35 59 2.982 0.439 2.253 - 2TET C36 60 2.906 0.519 2.342 - 2TET C37 61 2.946 0.536 2.473 - 2TET C38 62 3.054 0.466 2.526 - 2TET C39 63 3.124 0.379 2.443 - 2TET C40 64 3.092 0.369 2.304 - 2TET C41 65 3.222 0.282 2.504 - 2TET N2 66 3.348 0.317 2.433 - 2TET C42 67 3.182 0.136 2.496 - 2TET C43 68 3.303 0.502 1.965 - 2TET C44 69 3.429 0.569 1.980 - 2TET H20 70 3.354 0.767 2.248 - 2TET H21 71 3.138 0.653 2.230 - 2TET H22 72 2.748 0.378 2.127 - 2TET H23 73 2.627 0.528 1.784 - 2TET H24 74 2.504 0.389 1.788 - 2TET H25 75 2.651 0.379 1.689 - 2TET H26 76 2.867 0.422 1.733 - 2TET H27 77 3.094 0.491 1.803 - 2TET H28 78 2.824 0.581 2.309 - 2TET H29 79 2.884 0.603 2.534 - 2TET H30 80 3.071 0.466 2.634 - 2TET H31 81 3.155 0.308 2.240 - 2TET H32 82 3.241 0.304 2.609 - 2TET H33 83 3.370 0.268 2.347 - 2TET H34 84 3.176 0.094 2.395 - 2TET H35 85 3.085 0.117 2.543 - 2TET H36 86 3.259 0.081 2.552 - 2TET H37 87 3.289 0.426 1.890 - 2TET H38 88 3.516 0.554 1.917 - 3TET C45 89 3.446 0.402 2.485 - 3TET O5 90 3.433 0.468 2.591 - 3TET C46 91 3.573 0.415 2.406 - 3TET C47 92 3.679 0.473 2.471 - 3TET C48 93 3.801 0.494 2.408 - 3TET C49 94 3.816 0.463 2.273 - 3TET C50 95 3.938 0.497 2.202 - 3TET C51 96 4.014 0.409 2.121 - 3TET C52 97 4.123 0.467 2.048 - 3TET C53 98 4.163 0.608 2.067 - 3TET O6 99 4.272 0.649 1.995 - 3TET C54 100 4.273 0.786 1.953 - 3TET C55 101 4.093 0.682 2.153 - 3TET C56 102 3.988 0.632 2.226 - 3TET C57 103 3.974 0.273 2.095 - 3TET C58 104 3.974 0.224 1.963 - 3TET C59 105 3.933 0.088 1.929 - 3TET C60 106 3.905 0.004 2.033 - 3TET C61 107 3.913 0.043 2.165 - 3TET C62 108 3.944 0.181 2.199 - 3TET C63 109 3.871 -0.060 2.261 - 3TET N3 110 3.834 -0.001 2.391 - 3TET C64 111 3.991 -0.153 2.287 - 3TET C65 112 3.707 0.403 2.211 - 3TET C66 113 3.587 0.373 2.275 - 3TET H39 114 3.668 0.507 2.574 - 3TET H40 115 3.882 0.540 2.461 - 3TET H41 116 4.175 0.401 1.980 - 3TET H42 117 4.298 0.848 2.040 - 3TET H43 118 4.175 0.813 1.911 - 3TET H44 119 4.354 0.806 1.882 - 3TET H45 120 4.128 0.781 2.180 - 3TET H46 121 3.929 0.695 2.292 - 3TET H47 122 3.989 0.290 1.878 - 3TET H48 123 3.937 0.055 1.826 - 3TET H49 124 3.875 -0.097 2.005 - 3TET H50 125 3.942 0.213 2.302 - 3TET H51 126 3.791 -0.122 2.223 - 3TET H52 127 3.906 0.004 2.463 - 3TET H53 128 4.034 -0.184 2.191 - 3TET H54 129 3.963 -0.245 2.339 - 3TET H55 130 4.067 -0.106 2.349 - 3TET H56 131 3.718 0.375 2.107 - 3TET H57 132 3.509 0.311 2.233 - 4TET C67 133 3.713 0.056 2.423 - 4TET O7 134 3.615 0.044 2.347 - 4TET C68 135 3.693 0.135 2.548 - 4TET C69 136 3.567 0.124 2.613 - 4TET C70 137 3.546 0.195 2.727 - 4TET C71 138 3.652 0.276 2.778 - 4TET C72 139 3.632 0.355 2.908 - 4TET C73 140 3.721 0.361 3.017 - 4TET C74 141 3.689 0.433 3.132 - 4TET C75 142 3.583 0.516 3.139 - 4TET O8 143 3.563 0.581 3.256 - 4TET C76 144 3.520 0.723 3.240 - 4TET C77 145 3.500 0.519 3.030 - 4TET C78 146 3.520 0.438 2.915 - 4TET C79 147 3.834 0.266 3.026 - 4TET C80 148 3.957 0.321 3.069 - 4TET C81 149 4.069 0.236 3.069 - 4TET C82 150 4.061 0.104 3.020 - 4TET C83 151 3.938 0.054 2.988 - 4TET C84 152 3.824 0.134 2.987 - 4TET C85 153 3.947 -0.093 2.941 - 4TET N4 154 3.942 -0.088 2.798 - 4TET C86 155 3.831 -0.178 2.990 - 4TET C87 156 3.774 0.283 2.714 - 4TET C88 157 3.798 0.210 2.605 - 4TET H58 158 3.490 0.060 2.569 - 4TET H59 159 3.452 0.182 2.779 - 4TET H60 160 3.749 0.416 3.221 - 4TET H61 161 3.507 0.748 3.135 - 4TET H62 162 3.595 0.795 3.277 - 4TET H63 163 3.424 0.734 3.290 - 4TET H64 164 3.406 0.574 3.032 - 4TET H65 165 3.453 0.446 2.830 - 4TET H66 166 3.959 0.425 3.097 - 4TET H67 167 4.165 0.271 3.108 - 4TET H68 168 4.153 0.046 3.017 - 4TET H69 169 3.725 0.094 2.968 - 4TET H70 170 4.041 -0.135 2.976 - 4TET H71 171 3.893 -0.001 2.774 - 4TET H72 172 3.839 -0.283 2.960 - 4TET H73 173 3.740 -0.135 2.947 - 4TET H74 174 3.831 -0.170 3.100 - 4TET H75 175 3.856 0.341 2.754 - 4TET H76 176 3.898 0.200 2.565 - 5CAP C89 177 3.719 0.871 2.989 - 5CAP O9 178 3.748 0.960 2.879 - 5CAP H77 179 3.617 0.899 3.017 - 5CAP H78 180 3.790 0.884 3.071 - 5CAP H79 181 3.712 0.768 2.955 - 6CAP C90 182 4.364 -0.269 2.789 - 6CAP C91 183 4.283 -0.177 2.698 - 6CAP C92 184 4.271 -0.243 2.556 - 6CAP C93 185 4.339 -0.035 2.681 - 6CAP O10 186 4.162 -0.171 2.771 - 6CAP C94 187 4.052 -0.102 2.726 - 6CAP O11 188 4.039 -0.059 2.613 - 6CAP H80 189 4.383 -0.226 2.888 - 6CAP H81 190 4.464 -0.300 2.753 - 6CAP H82 191 4.301 -0.357 2.807 - 6CAP H83 192 4.189 -0.196 2.502 - 6CAP H84 193 4.244 -0.348 2.567 - 6CAP H85 194 4.366 -0.239 2.501 - 6CAP H86 195 4.438 -0.036 2.636 - 6CAP H87 196 4.276 0.021 2.611 - 6CAP H88 197 4.346 0.023 2.773 - 4.37180 4.37180 4.37180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250000.0 - 197 - 1TET C1 1 4.096 0.858 2.960 - 1TET O1 2 3.988 0.851 3.028 - 1TET C2 3 4.100 0.952 2.845 - 1TET C3 4 4.214 0.957 2.756 - 1TET C4 5 4.218 1.045 2.649 - 1TET C5 6 4.113 1.138 2.630 - 1TET C6 7 4.128 1.240 2.528 - 1TET C7 8 4.024 1.282 2.445 - 1TET C8 9 4.051 1.387 2.352 - 1TET C9 10 4.176 1.446 2.351 - 1TET O2 11 4.207 1.551 2.263 - 1TET C10 12 4.178 1.514 2.128 - 1TET C11 13 4.281 1.401 2.431 - 1TET C12 14 4.252 1.301 2.524 - 1TET C13 15 3.890 1.227 2.445 - 1TET C14 16 3.779 1.312 2.462 - 1TET C15 17 3.651 1.256 2.463 - 1TET C16 18 3.631 1.124 2.443 - 1TET C17 19 3.742 1.041 2.431 - 1TET C18 20 3.871 1.091 2.430 - 1TET C19 21 3.727 0.894 2.420 - 1TET N1 22 3.598 0.844 2.367 - 1TET C20 23 3.752 0.831 2.561 - 1TET C21 24 4.005 1.143 2.722 - 1TET C22 25 3.999 1.048 2.827 - 1TET H1 26 4.290 0.881 2.768 - 1TET H2 27 4.304 1.052 2.583 - 1TET H3 28 3.975 1.418 2.280 - 1TET H4 29 4.196 1.409 2.104 - 1TET H5 30 4.238 1.580 2.063 - 1TET H6 31 4.073 1.527 2.104 - 1TET H7 32 4.383 1.437 2.423 - 1TET H8 33 4.335 1.262 2.582 - 1TET H9 34 3.797 1.417 2.483 - 1TET H10 35 3.568 1.325 2.473 - 1TET H11 36 3.527 1.091 2.451 - 1TET H12 37 3.956 1.027 2.413 - 1TET H13 38 3.805 0.858 2.352 - 1TET H14 39 3.520 0.816 2.427 - 1TET H15 40 3.746 0.724 2.550 - 1TET H16 41 3.674 0.872 2.626 - 1TET H17 42 3.851 0.861 2.596 - 1TET H18 43 3.926 1.217 2.712 - 1TET H19 44 3.909 1.047 2.887 - 2TET C23 45 3.583 0.785 2.244 - 2TET O3 46 3.678 0.775 2.171 - 2TET C24 47 3.454 0.725 2.203 - 2TET C25 48 3.447 0.624 2.099 - 2TET C26 49 3.326 0.568 2.053 - 2TET C27 50 3.207 0.599 2.113 - 2TET C28 51 3.068 0.564 2.062 - 2TET C29 52 2.961 0.506 2.140 - 2TET C30 53 2.838 0.484 2.074 - 2TET C31 54 2.819 0.515 1.940 - 2TET O4 55 2.696 0.477 1.886 - 2TET C32 56 2.663 0.532 1.758 - 2TET C33 57 2.925 0.576 1.876 - 2TET C34 58 3.049 0.603 1.933 - 2TET C35 59 2.984 0.459 2.278 - 2TET C36 60 2.897 0.493 2.378 - 2TET C37 61 2.931 0.448 2.510 - 2TET C38 62 3.044 0.377 2.547 - 2TET C39 63 3.123 0.339 2.445 - 2TET C40 64 3.099 0.386 2.315 - 2TET C41 65 3.237 0.251 2.479 - 2TET N2 66 3.344 0.258 2.381 - 2TET C42 67 3.198 0.099 2.483 - 2TET C43 68 3.214 0.697 2.217 - 2TET C44 69 3.327 0.754 2.259 - 2TET H20 70 3.534 0.596 2.042 - 2TET H21 71 3.335 0.503 1.966 - 2TET H22 72 2.752 0.431 2.113 - 2TET H23 73 2.747 0.510 1.691 - 2TET H24 74 2.648 0.640 1.771 - 2TET H25 75 2.567 0.494 1.719 - 2TET H26 76 2.917 0.608 1.773 - 2TET H27 77 3.126 0.645 1.870 - 2TET H28 78 2.811 0.556 2.356 - 2TET H29 79 2.866 0.472 2.593 - 2TET H30 80 3.057 0.351 2.651 - 2TET H31 81 3.166 0.359 2.235 - 2TET H32 82 3.275 0.277 2.577 - 2TET H33 83 3.360 0.184 2.314 - 2TET H34 84 3.113 0.072 2.545 - 2TET H35 85 3.279 0.052 2.539 - 2TET H36 86 3.189 0.056 2.382 - 2TET H37 87 3.125 0.735 2.267 - 2TET H38 88 3.344 0.833 2.331 - 3TET C45 89 3.426 0.373 2.379 - 3TET O5 90 3.412 0.462 2.458 - 3TET C46 91 3.552 0.369 2.297 - 3TET C47 92 3.572 0.272 2.191 - 3TET C48 93 3.683 0.283 2.107 - 3TET C49 94 3.772 0.390 2.117 - 3TET C50 95 3.873 0.408 2.007 - 3TET C51 96 3.944 0.302 1.940 - 3TET C52 97 4.036 0.334 1.839 - 3TET C53 98 4.060 0.462 1.797 - 3TET O6 99 4.154 0.494 1.714 - 3TET C54 100 4.236 0.391 1.652 - 3TET C55 101 3.983 0.563 1.859 - 3TET C56 102 3.892 0.540 1.962 - 3TET C57 103 3.948 0.166 1.987 - 3TET C58 104 3.953 0.059 1.895 - 3TET C59 105 3.959 -0.073 1.939 - 3TET C60 106 3.982 -0.096 2.076 - 3TET C61 107 4.002 0.007 2.168 - 3TET C62 108 3.981 0.144 2.126 - 3TET C63 109 4.048 -0.022 2.313 - 3TET N3 110 3.948 0.036 2.404 - 3TET C64 111 4.184 0.038 2.336 - 3TET C65 112 3.760 0.475 2.229 - 3TET C66 113 3.654 0.468 2.315 - 3TET H39 114 3.488 0.206 2.173 - 3TET H40 115 3.690 0.221 2.018 - 3TET H41 116 4.094 0.252 1.796 - 3TET H42 117 4.316 0.358 1.721 - 3TET H43 118 4.287 0.438 1.566 - 3TET H44 119 4.174 0.311 1.615 - 3TET H45 120 3.988 0.661 1.811 - 3TET H46 121 3.837 0.617 2.015 - 3TET H47 122 3.936 0.090 1.792 - 3TET H48 123 3.933 -0.159 1.877 - 3TET H49 124 3.982 -0.197 2.117 - 3TET H50 125 3.993 0.226 2.195 - 3TET H51 126 4.064 -0.130 2.323 - 3TET H52 127 3.925 0.135 2.399 - 3TET H53 128 4.241 0.006 2.249 - 3TET H54 129 4.223 -0.001 2.430 - 3TET H55 130 4.188 0.147 2.332 - 3TET H56 131 3.829 0.558 2.227 - 3TET H57 132 3.635 0.545 2.389 - 4TET C67 133 3.871 -0.045 2.492 - 4TET O7 134 3.889 -0.167 2.480 - 4TET C68 135 3.759 0.008 2.575 - 4TET C69 136 3.694 -0.080 2.661 - 4TET C70 137 3.582 -0.035 2.734 - 4TET C71 138 3.533 0.098 2.725 - 4TET C72 139 3.417 0.137 2.807 - 4TET C73 140 3.411 0.267 2.864 - 4TET C74 141 3.300 0.306 2.935 - 4TET C75 142 3.191 0.224 2.965 - 4TET O8 143 3.088 0.261 3.049 - 4TET C76 144 3.099 0.386 3.110 - 4TET C77 145 3.193 0.099 2.910 - 4TET C78 146 3.309 0.058 2.840 - 4TET C79 147 3.522 0.367 2.853 - 4TET C80 148 3.503 0.501 2.811 - 4TET C81 149 3.611 0.584 2.794 - 4TET C82 150 3.740 0.541 2.832 - 4TET C83 151 3.762 0.413 2.888 - 4TET C84 152 3.652 0.323 2.896 - 4TET C85 153 3.907 0.361 2.916 - 4TET N4 154 3.940 0.258 2.817 - 4TET C86 155 3.932 0.309 3.062 - 4TET C87 156 3.596 0.177 2.631 - 4TET C88 157 3.713 0.140 2.567 - 4TET H58 158 3.724 -0.184 2.668 - 4TET H59 159 3.538 -0.110 2.800 - 4TET H60 160 3.314 0.398 2.992 - 4TET H61 161 3.188 0.399 3.173 - 4TET H62 162 3.013 0.395 3.176 - 4TET H63 163 3.097 0.463 3.034 - 4TET H64 164 3.115 0.023 2.920 - 4TET H65 165 3.315 -0.043 2.802 - 4TET H66 166 3.406 0.531 2.773 - 4TET H67 167 3.583 0.682 2.754 - 4TET H68 168 3.824 0.608 2.825 - 4TET H69 169 3.665 0.221 2.930 - 4TET H70 170 3.974 0.447 2.904 - 4TET H71 171 3.868 0.190 2.797 - 4TET H72 172 3.840 0.259 3.095 - 4TET H73 173 3.956 0.388 3.133 - 4TET H74 174 4.003 0.225 3.061 - 4TET H75 175 3.547 0.272 2.609 - 4TET H76 176 3.750 0.213 2.497 - 5CAP C89 177 4.200 0.694 3.094 - 5CAP O9 178 4.208 0.787 2.985 - 5CAP H77 179 4.155 0.729 3.187 - 5CAP H78 180 4.300 0.656 3.115 - 5CAP H79 181 4.139 0.611 3.057 - 6CAP C90 182 4.329 0.287 2.633 - 6CAP C91 183 4.312 0.265 2.784 - 6CAP C92 184 4.402 0.364 2.858 - 6CAP C93 185 4.357 0.121 2.824 - 6CAP O10 186 4.170 0.293 2.827 - 6CAP C94 187 4.066 0.222 2.775 - 6CAP O11 188 4.072 0.131 2.700 - 6CAP H80 189 4.293 0.385 2.600 - 6CAP H81 190 4.282 0.207 2.577 - 6CAP H82 191 4.436 0.283 2.611 - 6CAP H83 192 4.423 0.329 2.959 - 6CAP H84 193 4.359 0.466 2.855 - 6CAP H85 194 4.498 0.371 2.805 - 6CAP H86 195 4.330 0.099 2.927 - 6CAP H87 196 4.306 0.045 2.762 - 6CAP H88 197 4.463 0.106 2.802 - 4.36465 4.36465 4.36465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256000.0 - 197 - 1TET C1 1 4.059 1.618 2.378 - 1TET O1 2 4.116 1.560 2.277 - 1TET C2 3 3.945 1.547 2.436 - 1TET C3 4 3.897 1.426 2.381 - 1TET C4 5 3.774 1.366 2.425 - 1TET C5 6 3.711 1.416 2.535 - 1TET C6 7 3.600 1.347 2.600 - 1TET C7 8 3.612 1.209 2.641 - 1TET C8 9 3.497 1.148 2.695 - 1TET C9 10 3.375 1.218 2.718 - 1TET O2 11 3.276 1.143 2.779 - 1TET C10 12 3.175 1.206 2.856 - 1TET C11 13 3.367 1.348 2.680 - 1TET C12 14 3.474 1.419 2.616 - 1TET C13 15 3.737 1.128 2.635 - 1TET C14 16 3.864 1.183 2.671 - 1TET C15 17 3.975 1.092 2.677 - 1TET C16 18 3.958 0.963 2.632 - 1TET C17 19 3.836 0.910 2.598 - 1TET C18 20 3.725 1.000 2.593 - 1TET C19 21 3.829 0.769 2.569 - 1TET N1 22 3.726 0.736 2.471 - 1TET C20 23 3.797 0.704 2.704 - 1TET C21 24 3.764 1.533 2.599 - 1TET C22 25 3.875 1.602 2.545 - 1TET H1 26 3.953 1.378 2.302 - 1TET H2 27 3.731 1.275 2.386 - 1TET H3 28 3.494 1.050 2.742 - 1TET H4 29 3.116 1.271 2.791 - 1TET H5 30 3.222 1.274 2.927 - 1TET H6 31 3.104 1.140 2.906 - 1TET H7 32 3.277 1.407 2.693 - 1TET H8 33 3.455 1.519 2.578 - 1TET H9 34 3.872 1.286 2.707 - 1TET H10 35 4.076 1.124 2.697 - 1TET H11 36 4.045 0.899 2.640 - 1TET H12 37 3.628 0.963 2.560 - 1TET H13 38 3.926 0.740 2.528 - 1TET H14 39 3.629 0.747 2.502 - 1TET H15 40 3.769 0.598 2.699 - 1TET H16 41 3.709 0.751 2.750 - 1TET H17 42 3.884 0.714 2.768 - 1TET H18 43 3.704 1.578 2.677 - 1TET H19 44 3.918 1.685 2.599 - 2TET C23 45 3.748 0.734 2.334 - 2TET O3 46 3.860 0.732 2.283 - 2TET C24 47 3.623 0.729 2.242 - 2TET C25 48 3.496 0.764 2.284 - 2TET C26 49 3.387 0.762 2.196 - 2TET C27 50 3.400 0.712 2.065 - 2TET C28 51 3.282 0.705 1.976 - 2TET C29 52 3.156 0.652 2.017 - 2TET C30 53 3.037 0.657 1.931 - 2TET C31 54 3.042 0.714 1.799 - 2TET O4 55 2.930 0.730 1.723 - 2TET C32 56 2.941 0.754 1.584 - 2TET C33 57 3.173 0.753 1.752 - 2TET C34 58 3.281 0.748 1.842 - 2TET C35 59 3.127 0.607 2.152 - 2TET C36 60 3.019 0.654 2.223 - 2TET C37 61 2.982 0.602 2.345 - 2TET C38 62 3.056 0.492 2.398 - 2TET C39 63 3.174 0.452 2.340 - 2TET C40 64 3.209 0.517 2.220 - 2TET C41 65 3.262 0.345 2.396 - 2TET N2 66 3.398 0.343 2.348 - 2TET C42 67 3.198 0.213 2.350 - 2TET C43 68 3.526 0.669 2.023 - 2TET C44 69 3.638 0.682 2.111 - 2TET H20 70 3.484 0.800 2.385 - 2TET H21 71 3.292 0.795 2.237 - 2TET H22 72 2.938 0.629 1.962 - 2TET H23 73 3.018 0.693 1.536 - 2TET H24 74 2.957 0.854 1.543 - 2TET H25 75 2.848 0.716 1.537 - 2TET H26 76 3.190 0.792 1.653 - 2TET H27 77 3.374 0.778 1.793 - 2TET H28 78 2.961 0.735 2.182 - 2TET H29 79 2.892 0.636 2.395 - 2TET H30 80 3.019 0.445 2.489 - 2TET H31 81 3.297 0.483 2.166 - 2TET H32 82 3.267 0.350 2.504 - 2TET H33 83 3.428 0.262 2.295 - 2TET H34 84 3.257 0.136 2.402 - 2TET H35 85 3.191 0.201 2.242 - 2TET H36 86 3.101 0.207 2.400 - 2TET H37 87 3.535 0.629 1.923 - 2TET H38 88 3.739 0.659 2.077 - 3TET C45 89 3.503 0.423 2.393 - 3TET O5 90 3.492 0.490 2.497 - 3TET C46 91 3.624 0.409 2.316 - 3TET C47 92 3.748 0.426 2.379 - 3TET C48 93 3.866 0.419 2.303 - 3TET C49 94 3.868 0.387 2.168 - 3TET C50 95 3.992 0.389 2.088 - 3TET C51 96 4.032 0.279 2.007 - 3TET C52 97 4.159 0.276 1.943 - 3TET C53 98 4.252 0.378 1.964 - 3TET O6 99 4.386 0.371 1.927 - 3TET C54 100 4.423 0.264 1.849 - 3TET C55 101 4.215 0.491 2.050 - 3TET C56 102 4.084 0.496 2.110 - 3TET C57 103 3.952 0.152 1.996 - 3TET C58 104 3.915 0.096 1.871 - 3TET C59 105 3.840 -0.016 1.860 - 3TET C60 106 3.796 -0.080 1.974 - 3TET C61 107 3.835 -0.044 2.103 - 3TET C62 108 3.914 0.069 2.113 - 3TET C63 109 3.802 -0.126 2.232 - 3TET N3 110 3.797 -0.042 2.355 - 3TET C64 111 3.912 -0.222 2.264 - 3TET C65 112 3.746 0.358 2.112 - 3TET C66 113 3.627 0.371 2.183 - 3TET H39 114 3.760 0.450 2.484 - 3TET H40 115 3.964 0.436 2.347 - 3TET H41 116 4.173 0.185 1.885 - 3TET H42 117 4.532 0.257 1.855 - 3TET H43 118 4.396 0.279 1.744 - 3TET H44 119 4.377 0.168 1.873 - 3TET H45 120 4.288 0.566 2.077 - 3TET H46 121 4.066 0.589 2.164 - 3TET H47 122 3.948 0.148 1.780 - 3TET H48 123 3.806 -0.053 1.764 - 3TET H49 124 3.738 -0.171 1.960 - 3TET H50 125 3.942 0.110 2.209 - 3TET H51 126 3.706 -0.177 2.220 - 3TET H52 127 3.852 -0.074 2.435 - 3TET H53 128 4.004 -0.165 2.281 - 3TET H54 129 3.933 -0.286 2.178 - 3TET H55 130 3.894 -0.298 2.341 - 3TET H56 131 3.746 0.343 2.004 - 3TET H57 132 3.536 0.356 2.125 - 4TET C67 133 3.687 0.032 2.391 - 4TET O7 134 3.587 0.043 2.316 - 4TET C68 135 3.695 0.107 2.517 - 4TET C69 136 3.572 0.136 2.582 - 4TET C70 137 3.571 0.212 2.702 - 4TET C71 138 3.691 0.260 2.753 - 4TET C72 139 3.695 0.348 2.870 - 4TET C73 140 3.773 0.327 2.985 - 4TET C74 141 3.772 0.417 3.090 - 4TET C75 142 3.690 0.527 3.091 - 4TET O8 143 3.694 0.611 3.201 - 4TET C76 144 3.574 0.696 3.223 - 4TET C77 145 3.601 0.545 2.979 - 4TET C78 146 3.604 0.456 2.871 - 4TET C79 147 3.857 0.205 3.002 - 4TET C80 148 3.985 0.219 3.052 - 4TET C81 149 4.070 0.107 3.049 - 4TET C82 150 4.020 -0.019 3.019 - 4TET C83 151 3.888 -0.037 2.985 - 4TET C84 152 3.810 0.078 2.976 - 4TET C85 153 3.828 -0.180 2.960 - 4TET N4 154 3.813 -0.186 2.813 - 4TET C86 155 3.705 -0.193 3.040 - 4TET C87 156 3.808 0.227 2.687 - 4TET C88 157 3.816 0.150 2.570 - 4TET H58 158 3.478 0.100 2.543 - 4TET H59 159 3.476 0.229 2.753 - 4TET H60 160 3.827 0.393 3.180 - 4TET H61 161 3.584 0.742 3.321 - 4TET H62 162 3.476 0.648 3.215 - 4TET H63 163 3.579 0.778 3.149 - 4TET H64 164 3.535 0.631 2.985 - 4TET H65 165 3.545 0.488 2.785 - 4TET H66 166 4.032 0.311 3.085 - 4TET H67 167 4.175 0.113 3.075 - 4TET H68 168 4.089 -0.102 3.019 - 4TET H69 169 3.711 0.068 2.933 - 4TET H70 170 3.897 -0.260 2.986 - 4TET H71 171 3.745 -0.120 2.777 - 4TET H72 172 3.663 -0.295 3.035 - 4TET H73 173 3.627 -0.125 3.003 - 4TET H74 174 3.723 -0.169 3.145 - 4TET H75 175 3.896 0.267 2.736 - 4TET H76 176 3.916 0.134 2.533 - 5CAP C89 177 4.200 1.805 2.370 - 5CAP O9 178 4.114 1.725 2.449 - 5CAP H77 179 4.298 1.758 2.355 - 5CAP H78 180 4.224 1.897 2.423 - 5CAP H79 181 4.162 1.822 2.268 - 6CAP C90 182 4.260 -0.291 2.767 - 6CAP C91 183 4.147 -0.246 2.673 - 6CAP C92 184 4.156 -0.342 2.558 - 6CAP C93 185 4.187 -0.099 2.627 - 6CAP O10 186 4.031 -0.253 2.760 - 6CAP C94 187 3.909 -0.210 2.716 - 6CAP O11 188 3.875 -0.172 2.607 - 6CAP H80 189 4.356 -0.278 2.717 - 6CAP H81 190 4.247 -0.398 2.783 - 6CAP H82 191 4.266 -0.245 2.867 - 6CAP H83 192 4.093 -0.320 2.471 - 6CAP H84 193 4.133 -0.443 2.592 - 6CAP H85 194 4.259 -0.346 2.521 - 6CAP H86 195 4.190 -0.043 2.721 - 6CAP H87 196 4.286 -0.094 2.579 - 6CAP H88 197 4.113 -0.054 2.562 - 4.35860 4.35860 4.35860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276000.0 - 197 - 1TET C1 1 3.509 1.049 1.981 - 1TET O1 2 3.398 1.005 1.954 - 1TET C2 3 3.536 1.123 2.114 - 1TET C3 4 3.445 1.123 2.222 - 1TET C4 5 3.472 1.196 2.343 - 1TET C5 6 3.595 1.261 2.356 - 1TET C6 7 3.625 1.359 2.466 - 1TET C7 8 3.743 1.342 2.547 - 1TET C8 9 3.772 1.433 2.643 - 1TET C9 10 3.685 1.546 2.668 - 1TET O2 11 3.708 1.640 2.770 - 1TET C10 12 3.831 1.720 2.759 - 1TET C11 13 3.570 1.558 2.596 - 1TET C12 14 3.547 1.465 2.497 - 1TET C13 15 3.841 1.231 2.533 - 1TET C14 16 3.982 1.257 2.542 - 1TET C15 17 4.066 1.140 2.540 - 1TET C16 18 4.015 1.008 2.544 - 1TET C17 19 3.878 0.989 2.554 - 1TET C18 20 3.792 1.099 2.543 - 1TET C19 21 3.821 0.844 2.574 - 1TET N1 22 3.712 0.816 2.486 - 1TET C20 23 3.767 0.837 2.720 - 1TET C21 24 3.690 1.250 2.251 - 1TET C22 25 3.660 1.187 2.134 - 1TET H1 26 3.350 1.073 2.211 - 1TET H2 27 3.401 1.206 2.424 - 1TET H3 28 3.859 1.417 2.707 - 1TET H4 29 3.810 1.825 2.779 - 1TET H5 30 3.872 1.704 2.659 - 1TET H6 31 3.909 1.688 2.828 - 1TET H7 32 3.505 1.642 2.618 - 1TET H8 33 3.458 1.493 2.441 - 1TET H9 34 4.022 1.358 2.546 - 1TET H10 35 4.174 1.153 2.538 - 1TET H11 36 4.085 0.927 2.559 - 1TET H12 37 3.684 1.091 2.551 - 1TET H13 38 3.901 0.769 2.564 - 1TET H14 39 3.619 0.846 2.513 - 1TET H15 40 3.847 0.864 2.791 - 1TET H16 41 3.725 0.740 2.752 - 1TET H17 42 3.692 0.916 2.724 - 1TET H18 43 3.787 1.293 2.270 - 1TET H19 44 3.739 1.179 2.059 - 2TET C23 45 3.719 0.785 2.353 - 2TET O3 46 3.834 0.771 2.308 - 2TET C24 47 3.596 0.765 2.265 - 2TET C25 48 3.610 0.722 2.131 - 2TET C26 49 3.495 0.690 2.060 - 2TET C27 50 3.369 0.715 2.112 - 2TET C28 51 3.245 0.700 2.023 - 2TET C29 52 3.129 0.635 2.076 - 2TET C30 53 3.022 0.631 1.982 - 2TET C31 54 3.021 0.684 1.856 - 2TET O4 55 2.905 0.685 1.776 - 2TET C32 56 2.774 0.678 1.844 - 2TET C33 57 3.142 0.741 1.810 - 2TET C34 58 3.250 0.745 1.892 - 2TET C35 59 3.101 0.567 2.203 - 2TET C36 60 2.993 0.611 2.284 - 2TET C37 61 2.974 0.560 2.412 - 2TET C38 62 3.068 0.466 2.463 - 2TET C39 63 3.172 0.418 2.389 - 2TET C40 64 3.191 0.467 2.251 - 2TET C41 65 3.266 0.314 2.457 - 2TET N2 66 3.397 0.322 2.392 - 2TET C42 67 3.218 0.168 2.449 - 2TET C43 68 3.356 0.758 2.242 - 2TET C44 69 3.466 0.790 2.319 - 2TET H20 70 3.711 0.711 2.093 - 2TET H21 71 3.511 0.645 1.962 - 2TET H22 72 2.936 0.569 2.009 - 2TET H23 73 2.701 0.734 1.785 - 2TET H24 74 2.777 0.720 1.945 - 2TET H25 75 2.737 0.576 1.858 - 2TET H26 76 3.137 0.779 1.708 - 2TET H27 77 3.339 0.787 1.845 - 2TET H28 78 2.922 0.675 2.234 - 2TET H29 79 2.889 0.594 2.470 - 2TET H30 80 3.052 0.432 2.565 - 2TET H31 81 3.271 0.430 2.189 - 2TET H32 82 3.275 0.329 2.565 - 2TET H33 83 3.428 0.244 2.335 - 2TET H34 84 3.123 0.153 2.503 - 2TET H35 85 3.290 0.106 2.502 - 2TET H36 86 3.200 0.139 2.345 - 2TET H37 87 3.255 0.784 2.275 - 2TET H38 88 3.453 0.819 2.422 - 3TET C45 89 3.490 0.423 2.424 - 3TET O5 90 3.463 0.511 2.504 - 3TET C46 91 3.621 0.422 2.358 - 3TET C47 92 3.737 0.454 2.434 - 3TET C48 93 3.856 0.463 2.368 - 3TET C49 94 3.869 0.430 2.230 - 3TET C50 95 4.003 0.435 2.159 - 3TET C51 96 4.048 0.334 2.071 - 3TET C52 97 4.173 0.350 2.003 - 3TET C53 98 4.242 0.474 2.015 - 3TET O6 99 4.364 0.501 1.946 - 3TET C54 100 4.421 0.411 1.846 - 3TET C55 101 4.186 0.574 2.095 - 3TET C56 102 4.073 0.550 2.170 - 3TET C57 103 3.975 0.204 2.044 - 3TET C58 104 3.970 0.143 1.919 - 3TET C59 105 3.913 0.019 1.903 - 3TET C60 106 3.850 -0.050 2.012 - 3TET C61 107 3.856 0.008 2.141 - 3TET C62 108 3.914 0.130 2.150 - 3TET C63 109 3.800 -0.068 2.268 - 3TET N3 110 3.806 0.007 2.390 - 3TET C64 111 3.877 -0.193 2.298 - 3TET C65 112 3.749 0.400 2.157 - 3TET C66 113 3.631 0.396 2.223 - 3TET H39 114 3.731 0.474 2.540 - 3TET H40 115 3.953 0.478 2.415 - 3TET H41 116 4.212 0.265 1.949 - 3TET H42 117 4.381 0.427 1.746 - 3TET H43 118 4.402 0.304 1.865 - 3TET H44 119 4.523 0.441 1.825 - 3TET H45 120 4.244 0.667 2.097 - 3TET H46 121 4.024 0.630 2.225 - 3TET H47 122 4.014 0.196 1.836 - 3TET H48 123 3.905 -0.034 1.809 - 3TET H49 124 3.796 -0.143 1.994 - 3TET H50 125 3.926 0.162 2.252 - 3TET H51 126 3.700 -0.103 2.243 - 3TET H52 127 3.885 0.000 2.454 - 3TET H53 128 3.876 -0.264 2.214 - 3TET H54 129 3.838 -0.249 2.382 - 3TET H55 130 3.985 -0.183 2.316 - 3TET H56 131 3.760 0.371 2.052 - 3TET H57 132 3.543 0.374 2.164 - 4TET C67 133 3.707 0.085 2.444 - 4TET O7 134 3.600 0.091 2.379 - 4TET C68 135 3.725 0.155 2.571 - 4TET C69 136 3.613 0.184 2.658 - 4TET C70 137 3.634 0.258 2.777 - 4TET C71 138 3.768 0.290 2.826 - 4TET C72 139 3.792 0.371 2.943 - 4TET C73 140 3.858 0.317 3.053 - 4TET C74 141 3.870 0.403 3.167 - 4TET C75 142 3.816 0.526 3.169 - 4TET O8 143 3.826 0.601 3.282 - 4TET C76 144 3.721 0.583 3.379 - 4TET C77 145 3.749 0.576 3.059 - 4TET C78 146 3.741 0.502 2.943 - 4TET C79 147 3.908 0.176 3.070 - 4TET C80 148 4.035 0.141 3.123 - 4TET C81 149 4.083 0.011 3.119 - 4TET C82 150 4.007 -0.088 3.068 - 4TET C83 151 3.882 -0.063 3.015 - 4TET C84 152 3.830 0.071 3.022 - 4TET C85 153 3.814 -0.178 2.946 - 4TET N4 154 3.811 -0.144 2.802 - 4TET C86 155 3.675 -0.194 2.999 - 4TET C87 156 3.875 0.253 2.744 - 4TET C88 157 3.858 0.186 2.628 - 4TET H58 158 3.511 0.160 2.630 - 4TET H59 159 3.556 0.292 2.844 - 4TET H60 160 3.928 0.378 3.255 - 4TET H61 161 3.750 0.629 3.473 - 4TET H62 162 3.698 0.479 3.406 - 4TET H63 163 3.631 0.636 3.346 - 4TET H64 164 3.702 0.674 3.062 - 4TET H65 165 3.682 0.545 2.863 - 4TET H66 166 4.091 0.215 3.181 - 4TET H67 167 4.187 -0.007 3.147 - 4TET H68 168 4.065 -0.179 3.057 - 4TET H69 169 3.734 0.103 2.984 - 4TET H70 170 3.866 -0.274 2.951 - 4TET H71 171 3.732 -0.097 2.757 - 4TET H72 172 3.677 -0.231 3.102 - 4TET H73 173 3.618 -0.269 2.944 - 4TET H74 174 3.617 -0.101 3.002 - 4TET H75 175 3.975 0.281 2.776 - 4TET H76 176 3.943 0.162 2.565 - 5CAP C89 177 3.602 0.947 1.789 - 5CAP O9 178 3.622 1.029 1.906 - 5CAP H77 179 3.699 0.925 1.740 - 5CAP H78 180 3.531 0.982 1.714 - 5CAP H79 181 3.572 0.848 1.825 - 6CAP C90 182 4.271 -0.178 2.817 - 6CAP C91 183 4.171 -0.155 2.710 - 6CAP C92 184 4.178 -0.257 2.598 - 6CAP C93 185 4.198 -0.007 2.662 - 6CAP O10 186 4.048 -0.178 2.783 - 6CAP C94 187 3.927 -0.143 2.733 - 6CAP O11 188 3.903 -0.133 2.615 - 6CAP H80 189 4.375 -0.181 2.784 - 6CAP H81 190 4.248 -0.275 2.863 - 6CAP H82 191 4.264 -0.102 2.896 - 6CAP H83 192 4.272 -0.243 2.544 - 6CAP H84 193 4.095 -0.247 2.527 - 6CAP H85 194 4.178 -0.362 2.627 - 6CAP H86 195 4.162 0.059 2.741 - 6CAP H87 196 4.304 0.006 2.647 - 6CAP H88 197 4.149 0.018 2.567 - 4.38531 4.38531 4.38531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280000.0 - 197 - 1TET C1 1 4.381 1.387 2.724 - 1TET O1 2 4.424 1.506 2.714 - 1TET C2 3 4.243 1.359 2.701 - 1TET C3 4 4.198 1.227 2.688 - 1TET C4 5 4.061 1.204 2.701 - 1TET C5 6 3.969 1.311 2.722 - 1TET C6 7 3.820 1.278 2.737 - 1TET C7 8 3.756 1.174 2.671 - 1TET C8 9 3.626 1.144 2.695 - 1TET C9 10 3.556 1.208 2.794 - 1TET O2 11 3.425 1.179 2.818 - 1TET C10 12 3.336 1.293 2.800 - 1TET C11 13 3.621 1.303 2.874 - 1TET C12 14 3.754 1.340 2.846 - 1TET C13 15 3.826 1.112 2.550 - 1TET C14 16 3.872 1.189 2.446 - 1TET C15 17 3.917 1.130 2.331 - 1TET C16 18 3.926 0.989 2.319 - 1TET C17 19 3.887 0.908 2.432 - 1TET C18 20 3.826 0.972 2.542 - 1TET C19 21 3.897 0.752 2.413 - 1TET N1 22 3.768 0.697 2.361 - 1TET C20 23 3.931 0.680 2.544 - 1TET C21 24 4.015 1.436 2.716 - 1TET C22 25 4.153 1.463 2.716 - 1TET H1 26 4.268 1.146 2.672 - 1TET H2 27 4.028 1.102 2.700 - 1TET H3 28 3.574 1.068 2.638 - 1TET H4 29 3.335 1.351 2.893 - 1TET H5 30 3.235 1.260 2.775 - 1TET H6 31 3.365 1.363 2.721 - 1TET H7 32 3.560 1.343 2.955 - 1TET H8 33 3.800 1.414 2.912 - 1TET H9 34 3.863 1.297 2.448 - 1TET H10 35 3.954 1.191 2.249 - 1TET H11 36 3.972 0.939 2.233 - 1TET H12 37 3.780 0.916 2.623 - 1TET H13 38 3.975 0.731 2.340 - 1TET H14 39 3.689 0.684 2.424 - 1TET H15 40 4.006 0.737 2.602 - 1TET H16 41 3.960 0.581 2.508 - 1TET H17 42 3.841 0.681 2.606 - 1TET H18 43 3.938 1.513 2.713 - 1TET H19 44 4.191 1.565 2.715 - 2TET C23 45 3.745 0.686 2.224 - 2TET O3 46 3.845 0.686 2.148 - 2TET C24 47 3.613 0.682 2.154 - 2TET C25 48 3.497 0.736 2.214 - 2TET C26 49 3.380 0.754 2.138 - 2TET C27 50 3.363 0.694 2.014 - 2TET C28 51 3.228 0.691 1.948 - 2TET C29 52 3.118 0.639 2.014 - 2TET C30 53 2.996 0.627 1.938 - 2TET C31 54 2.981 0.657 1.804 - 2TET O4 55 2.867 0.645 1.735 - 2TET C32 56 2.763 0.578 1.801 - 2TET C33 57 3.096 0.705 1.745 - 2TET C34 58 3.216 0.722 1.811 - 2TET C35 59 3.116 0.610 2.163 - 2TET C36 60 3.041 0.697 2.245 - 2TET C37 61 3.040 0.674 2.381 - 2TET C38 62 3.118 0.572 2.440 - 2TET C39 63 3.196 0.489 2.358 - 2TET C40 64 3.195 0.511 2.222 - 2TET C41 65 3.291 0.390 2.430 - 2TET N2 66 3.407 0.356 2.357 - 2TET C42 67 3.227 0.253 2.448 - 2TET C43 68 3.479 0.639 1.956 - 2TET C44 69 3.602 0.646 2.023 - 2TET H20 70 3.499 0.756 2.321 - 2TET H21 71 3.295 0.806 2.180 - 2TET H22 72 2.919 0.589 2.004 - 2TET H23 73 2.681 0.557 1.730 - 2TET H24 74 2.721 0.626 1.890 - 2TET H25 75 2.793 0.483 1.843 - 2TET H26 76 3.096 0.729 1.640 - 2TET H27 77 3.300 0.762 1.754 - 2TET H28 78 2.974 0.770 2.201 - 2TET H29 79 2.972 0.732 2.443 - 2TET H30 80 3.124 0.543 2.544 - 2TET H31 81 3.250 0.445 2.156 - 2TET H32 82 3.317 0.429 2.529 - 2TET H33 83 3.400 0.293 2.277 - 2TET H34 84 3.298 0.180 2.489 - 2TET H35 85 3.193 0.212 2.352 - 2TET H36 86 3.141 0.257 2.516 - 2TET H37 87 3.477 0.598 1.857 - 2TET H38 88 3.681 0.604 1.962 - 3TET C45 89 3.534 0.419 2.376 - 3TET O5 90 3.552 0.498 2.465 - 3TET C46 91 3.649 0.369 2.293 - 3TET C47 92 3.629 0.302 2.170 - 3TET C48 93 3.735 0.274 2.088 - 3TET C49 94 3.863 0.299 2.123 - 3TET C50 95 3.979 0.284 2.030 - 3TET C51 96 4.019 0.158 1.979 - 3TET C52 97 4.125 0.156 1.890 - 3TET C53 98 4.201 0.267 1.858 - 3TET O6 99 4.316 0.251 1.776 - 3TET C54 100 4.412 0.355 1.754 - 3TET C55 101 4.163 0.388 1.903 - 3TET C56 102 4.049 0.396 1.983 - 3TET C57 103 3.960 0.026 2.012 - 3TET C58 104 3.923 -0.062 1.910 - 3TET C59 105 3.878 -0.190 1.939 - 3TET C60 106 3.875 -0.227 2.069 - 3TET C61 107 3.906 -0.139 2.176 - 3TET C62 108 3.956 -0.008 2.145 - 3TET C63 109 3.897 -0.182 2.317 - 3TET N3 110 3.807 -0.101 2.393 - 3TET C64 111 4.034 -0.173 2.388 - 3TET C65 112 3.887 0.360 2.249 - 3TET C66 113 3.779 0.387 2.332 - 3TET H39 114 3.531 0.287 2.125 - 3TET H40 115 3.717 0.238 1.987 - 3TET H41 116 4.148 0.063 1.840 - 3TET H42 117 4.456 0.401 1.843 - 3TET H43 118 4.372 0.428 1.684 - 3TET H44 119 4.490 0.308 1.692 - 3TET H45 120 4.218 0.472 1.863 - 3TET H46 121 4.018 0.490 2.027 - 3TET H47 122 3.926 -0.036 1.805 - 3TET H48 123 3.852 -0.261 1.862 - 3TET H49 124 3.845 -0.327 2.098 - 3TET H50 125 3.993 0.064 2.217 - 3TET H51 126 3.860 -0.285 2.320 - 3TET H52 127 3.838 -0.005 2.407 - 3TET H53 128 4.098 -0.241 2.329 - 3TET H54 129 4.008 -0.220 2.483 - 3TET H55 130 4.072 -0.071 2.398 - 3TET H56 131 3.990 0.380 2.276 - 3TET H57 132 3.798 0.430 2.430 - 4TET C67 133 3.693 -0.145 2.460 - 4TET O7 134 3.651 -0.257 2.449 - 4TET C68 135 3.623 -0.048 2.544 - 4TET C69 136 3.516 -0.095 2.617 - 4TET C70 137 3.441 -0.003 2.695 - 4TET C71 138 3.479 0.130 2.708 - 4TET C72 139 3.396 0.221 2.788 - 4TET C73 140 3.443 0.318 2.889 - 4TET C74 141 3.356 0.400 2.962 - 4TET C75 142 3.217 0.380 2.953 - 4TET O8 143 3.137 0.464 3.024 - 4TET C76 144 3.015 0.406 3.077 - 4TET C77 145 3.171 0.283 2.865 - 4TET C78 146 3.258 0.197 2.791 - 4TET C79 147 3.586 0.340 2.912 - 4TET C80 148 3.635 0.466 2.888 - 4TET C81 149 3.774 0.488 2.887 - 4TET C82 150 3.866 0.382 2.919 - 4TET C83 151 3.815 0.260 2.953 - 4TET C84 152 3.676 0.238 2.947 - 4TET C85 153 3.910 0.151 2.983 - 4TET N4 154 3.905 0.075 2.855 - 4TET C86 155 3.873 0.064 3.103 - 4TET C87 156 3.597 0.177 2.645 - 4TET C88 157 3.667 0.089 2.561 - 4TET H58 158 3.480 -0.196 2.609 - 4TET H59 159 3.356 -0.027 2.758 - 4TET H60 160 3.394 0.474 3.031 - 4TET H61 161 2.946 0.413 2.993 - 4TET H62 162 2.982 0.463 3.165 - 4TET H63 163 3.021 0.300 3.105 - 4TET H64 164 3.064 0.276 2.850 - 4TET H65 165 3.208 0.126 2.725 - 4TET H66 166 3.573 0.555 2.880 - 4TET H67 167 3.810 0.588 2.869 - 4TET H68 168 3.973 0.399 2.922 - 4TET H69 169 3.638 0.137 2.959 - 4TET H70 170 4.011 0.186 3.004 - 4TET H71 171 3.855 -0.015 2.851 - 4TET H72 172 3.793 -0.001 3.069 - 4TET H73 173 3.846 0.120 3.193 - 4TET H74 174 3.953 -0.006 3.130 - 4TET H75 175 3.634 0.278 2.663 - 4TET H76 176 3.754 0.129 2.509 - 5CAP C89 177 4.590 1.320 2.797 - 5CAP O9 178 4.456 1.285 2.768 - 5CAP H77 179 4.631 1.368 2.707 - 5CAP H78 180 4.649 1.234 2.831 - 5CAP H79 181 4.587 1.397 2.874 - 6CAP C90 182 4.079 0.239 2.509 - 6CAP C91 183 4.166 0.226 2.643 - 6CAP C92 184 4.224 0.365 2.666 - 6CAP C93 185 4.277 0.119 2.623 - 6CAP O10 186 4.083 0.194 2.755 - 6CAP C94 187 3.996 0.087 2.759 - 6CAP O11 188 3.988 -0.001 2.677 - 6CAP H80 189 4.138 0.276 2.424 - 6CAP H81 190 3.998 0.312 2.523 - 6CAP H82 191 4.031 0.145 2.479 - 6CAP H83 192 4.280 0.401 2.579 - 6CAP H84 193 4.292 0.370 2.751 - 6CAP H85 194 4.140 0.429 2.689 - 6CAP H86 195 4.347 0.156 2.547 - 6CAP H87 196 4.326 0.102 2.720 - 6CAP H88 197 4.237 0.022 2.592 - 4.36912 4.36912 4.36912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/cluster_2.gro b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/cluster_2.gro deleted file mode 100644 index 0abbe913..00000000 --- a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/cluster_2.gro +++ /dev/null @@ -1,175400 +0,0 @@ -Generated with MDTraj, t= 30400.0 - 197 - 1TET C1 1 3.817 2.920 0.692 - 1TET O1 2 3.712 2.872 0.728 - 1TET C2 3 3.886 2.851 0.582 - 1TET C3 4 3.832 2.746 0.503 - 1TET C4 5 3.906 2.690 0.399 - 1TET C5 6 4.034 2.723 0.365 - 1TET C6 7 4.104 2.667 0.250 - 1TET C7 8 4.175 2.749 0.159 - 1TET C8 9 4.255 2.687 0.059 - 1TET C9 10 4.281 2.550 0.057 - 1TET O2 11 4.376 2.504 -0.042 - 1TET C10 12 4.425 2.372 -0.021 - 1TET C11 13 4.213 2.467 0.154 - 1TET C12 14 4.131 2.530 0.251 - 1TET C13 15 4.152 2.895 0.153 - 1TET C14 16 4.258 2.991 0.126 - 1TET C15 17 4.218 3.123 0.110 - 1TET C16 18 4.089 3.170 0.123 - 1TET C17 19 3.991 3.079 0.141 - 1TET C18 20 4.020 2.942 0.150 - 1TET C19 21 3.848 3.120 0.129 - 1TET N1 22 3.829 3.193 0.006 - 1TET C20 23 3.805 3.213 0.246 - 1TET C21 24 4.091 2.824 0.442 - 1TET C22 25 4.019 2.884 0.547 - 1TET H1 26 3.735 2.702 0.520 - 1TET H2 27 3.857 2.614 0.339 - 1TET H3 28 4.311 2.746 -0.013 - 1TET H4 29 4.514 2.353 -0.082 - 1TET H5 30 4.350 2.294 -0.041 - 1TET H6 31 4.450 2.356 0.084 - 1TET H7 32 4.222 2.359 0.146 - 1TET H8 33 4.079 2.471 0.326 - 1TET H9 34 4.361 2.961 0.110 - 1TET H10 35 4.298 3.195 0.096 - 1TET H11 36 4.063 3.275 0.109 - 1TET H12 37 3.942 2.866 0.146 - 1TET H13 38 3.786 3.030 0.135 - 1TET H14 39 3.836 3.295 0.012 - 1TET H15 40 3.874 3.297 0.260 - 1TET H16 41 3.810 3.161 0.342 - 1TET H17 42 3.704 3.242 0.216 - 1TET H18 43 4.190 2.861 0.418 - 1TET H19 44 4.062 2.967 0.602 - 2TET C23 45 3.776 3.144 -0.111 - 2TET O3 46 3.747 3.023 -0.117 - 2TET C24 47 3.743 3.235 -0.225 - 2TET C25 48 3.810 3.361 -0.240 - 2TET C26 49 3.757 3.448 -0.341 - 2TET C27 50 3.658 3.408 -0.431 - 2TET C28 51 3.610 3.506 -0.531 - 2TET C29 52 3.698 3.573 -0.626 - 2TET C30 53 3.631 3.665 -0.708 - 2TET C31 54 3.496 3.692 -0.708 - 2TET O4 55 3.446 3.778 -0.805 - 2TET C32 56 3.303 3.802 -0.822 - 2TET C33 57 3.411 3.620 -0.622 - 2TET C34 58 3.469 3.530 -0.530 - 2TET C35 59 3.844 3.557 -0.632 - 2TET C36 60 3.907 3.433 -0.615 - 2TET C37 61 4.046 3.416 -0.622 - 2TET C38 62 4.124 3.528 -0.646 - 2TET C39 63 4.071 3.655 -0.653 - 2TET C40 64 3.926 3.669 -0.654 - 2TET C41 65 4.168 3.773 -0.673 - 2TET N2 66 4.178 3.854 -0.552 - 2TET C42 67 4.138 3.859 -0.795 - 2TET C43 68 3.603 3.283 -0.419 - 2TET C44 69 3.644 3.194 -0.312 - 2TET H20 70 3.882 3.398 -0.169 - 2TET H21 71 3.781 3.553 -0.339 - 2TET H22 72 3.687 3.725 -0.779 - 2TET H23 73 3.263 3.709 -0.863 - 2TET H24 74 3.288 3.886 -0.891 - 2TET H25 75 3.256 3.829 -0.727 - 2TET H26 76 3.306 3.645 -0.609 - 2TET H27 77 3.405 3.492 -0.451 - 2TET H28 78 3.854 3.338 -0.613 - 2TET H29 79 4.087 3.316 -0.612 - 2TET H30 80 4.229 3.514 -0.669 - 2TET H31 81 3.885 3.769 -0.665 - 2TET H32 82 4.264 3.727 -0.695 - 2TET H33 83 4.104 3.836 -0.484 - 2TET H34 84 4.131 3.795 -0.883 - 2TET H35 85 4.211 3.940 -0.810 - 2TET H36 86 4.037 3.900 -0.788 - 2TET H37 87 3.532 3.242 -0.491 - 2TET H38 88 3.594 3.098 -0.307 - 3TET C45 89 4.292 3.915 -0.495 - 3TET O5 90 4.389 3.928 -0.565 - 3TET C46 91 4.292 3.965 -0.358 - 3TET C47 92 4.190 3.930 -0.270 - 3TET C48 93 4.193 3.967 -0.132 - 3TET C49 94 4.300 4.045 -0.085 - 3TET C50 95 4.297 4.090 0.060 - 3TET C51 96 4.275 4.009 0.176 - 3TET C52 97 4.273 4.069 0.304 - 3TET C53 98 4.298 4.206 0.324 - 3TET O6 99 4.299 4.253 0.451 - 3TET C54 100 4.341 4.397 0.466 - 3TET C55 101 4.329 4.279 0.208 - 3TET C56 102 4.335 4.227 0.078 - 3TET C57 103 4.261 3.862 0.159 - 3TET C58 104 4.346 3.784 0.082 - 3TET C59 105 4.326 3.644 0.061 - 3TET C60 106 4.223 3.579 0.133 - 3TET C61 107 4.138 3.650 0.220 - 3TET C62 108 4.155 3.790 0.225 - 3TET C63 109 4.015 3.585 0.280 - 3TET N3 110 3.907 3.644 0.209 - 3TET C64 111 4.005 3.604 0.430 - 3TET C65 112 4.392 4.094 -0.176 - 3TET C66 113 4.390 4.054 -0.311 - 3TET H39 114 4.103 3.870 -0.294 - 3TET H40 115 4.107 3.949 -0.069 - 3TET H41 116 4.264 4.004 0.390 - 3TET H42 117 4.325 4.431 0.569 - 3TET H43 118 4.275 4.466 0.412 - 3TET H44 119 4.442 4.414 0.428 - 3TET H45 120 4.348 4.386 0.208 - 3TET H46 121 4.347 4.294 -0.006 - 3TET H47 122 4.427 3.835 0.031 - 3TET H48 123 4.387 3.581 -0.004 - 3TET H49 124 4.211 3.472 0.116 - 3TET H50 125 4.081 3.849 0.277 - 3TET H51 126 4.017 3.479 0.255 - 3TET H52 127 3.880 3.740 0.230 - 3TET H53 128 4.013 3.709 0.459 - 3TET H54 129 4.085 3.551 0.483 - 3TET H55 130 3.906 3.568 0.462 - 3TET H56 131 4.467 4.167 -0.147 - 3TET H57 132 4.459 4.098 -0.382 - 4TET C67 133 3.858 3.594 0.089 - 4TET O7 134 3.875 3.478 0.057 - 4TET C68 135 3.765 3.680 0.005 - 4TET C69 136 3.665 3.625 -0.070 - 4TET C70 137 3.586 3.712 -0.144 - 4TET C71 138 3.612 3.849 -0.157 - 4TET C72 139 3.543 3.939 -0.257 - 4TET C73 140 3.497 4.069 -0.235 - 4TET C74 141 3.454 4.143 -0.344 - 4TET C75 142 3.448 4.087 -0.470 - 4TET O8 143 3.401 4.174 -0.567 - 4TET C76 144 3.448 4.151 -0.702 - 4TET C77 145 3.478 3.958 -0.494 - 4TET C78 146 3.529 3.886 -0.387 - 4TET C79 147 3.501 4.137 -0.104 - 4TET C80 148 3.540 4.275 -0.100 - 4TET C81 149 3.548 4.341 0.025 - 4TET C82 150 3.515 4.273 0.144 - 4TET C83 151 3.479 4.137 0.140 - 4TET C84 152 3.466 4.077 0.017 - 4TET C85 153 3.471 4.060 0.276 - 4TET N4 154 3.570 3.955 0.285 - 4TET C86 155 3.336 3.994 0.301 - 4TET C87 156 3.723 3.898 -0.089 - 4TET C88 157 3.790 3.815 -0.003 - 4TET H58 158 3.644 3.519 -0.067 - 4TET H59 159 3.500 3.666 -0.193 - 4TET H60 160 3.414 4.244 -0.341 - 4TET H61 161 3.408 4.063 -0.753 - 4TET H62 162 3.557 4.148 -0.697 - 4TET H63 163 3.424 4.234 -0.769 - 4TET H64 164 3.464 3.917 -0.593 - 4TET H65 165 3.550 3.780 -0.399 - 4TET H66 166 3.571 4.335 -0.185 - 4TET H67 167 3.570 4.446 0.039 - 4TET H68 168 3.539 4.327 0.235 - 4TET H69 169 3.437 3.973 0.012 - 4TET H70 170 3.497 4.137 0.349 - 4TET H71 171 3.565 3.886 0.211 - 4TET H72 172 3.255 4.067 0.295 - 4TET H73 173 3.331 3.939 0.395 - 4TET H74 174 3.306 3.924 0.222 - 4TET H75 175 3.755 4.001 -0.084 - 4TET H76 176 3.866 3.854 0.064 - 5CAP C89 177 3.803 3.102 0.851 - 5CAP O9 178 3.871 3.041 0.740 - 5CAP H77 179 3.728 3.168 0.807 - 5CAP H78 180 3.868 3.164 0.913 - 5CAP H79 181 3.760 3.025 0.916 - 6CAP C90 182 3.889 4.156 0.263 - 6CAP C91 183 3.853 4.138 0.407 - 6CAP C92 184 3.841 4.273 0.485 - 6CAP C93 185 3.960 4.051 0.481 - 6CAP O10 186 3.720 4.080 0.419 - 6CAP C94 187 3.694 3.969 0.345 - 6CAP O11 188 3.766 3.875 0.322 - 6CAP H80 189 3.808 4.193 0.199 - 6CAP H81 190 3.920 4.062 0.218 - 6CAP H82 191 3.973 4.225 0.260 - 6CAP H83 192 3.773 4.342 0.435 - 6CAP H84 193 3.943 4.312 0.490 - 6CAP H85 194 3.813 4.248 0.588 - 6CAP H86 195 3.926 4.022 0.581 - 6CAP H87 196 3.971 3.954 0.431 - 6CAP H88 197 4.056 4.103 0.489 - 4.32795 4.32795 4.32795 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30800.0 - 197 - 1TET C1 1 3.714 2.990 0.677 - 1TET O1 2 3.605 2.938 0.709 - 1TET C2 3 3.800 2.912 0.584 - 1TET C3 4 3.764 2.790 0.531 - 1TET C4 5 3.851 2.720 0.443 - 1TET C5 6 3.975 2.775 0.401 - 1TET C6 7 4.056 2.693 0.309 - 1TET C7 8 4.120 2.752 0.196 - 1TET C8 9 4.207 2.672 0.120 - 1TET C9 10 4.241 2.542 0.143 - 1TET O2 11 4.338 2.474 0.063 - 1TET C10 12 4.334 2.330 0.046 - 1TET C11 13 4.172 2.479 0.251 - 1TET C12 14 4.083 2.558 0.332 - 1TET C13 15 4.110 2.895 0.157 - 1TET C14 16 4.229 2.971 0.134 - 1TET C15 17 4.220 3.096 0.077 - 1TET C16 18 4.094 3.157 0.062 - 1TET C17 19 3.978 3.091 0.103 - 1TET C18 20 3.991 2.959 0.146 - 1TET C19 21 3.842 3.156 0.090 - 1TET N1 22 3.829 3.228 -0.036 - 1TET C20 23 3.808 3.251 0.209 - 1TET C21 24 4.007 2.898 0.453 - 1TET C22 25 3.924 2.967 0.547 - 1TET H1 26 3.672 2.740 0.559 - 1TET H2 27 3.818 2.625 0.402 - 1TET H3 28 4.248 2.721 0.033 - 1TET H4 29 4.363 2.279 0.137 - 1TET H5 30 4.401 2.297 -0.034 - 1TET H6 31 4.231 2.298 0.023 - 1TET H7 32 4.201 2.377 0.279 - 1TET H8 33 4.037 2.514 0.421 - 1TET H9 34 4.325 2.926 0.156 - 1TET H10 35 4.315 3.136 0.044 - 1TET H11 36 4.082 3.252 0.012 - 1TET H12 37 3.900 2.903 0.171 - 1TET H13 38 3.767 3.077 0.089 - 1TET H14 39 3.848 3.328 -0.036 - 1TET H15 40 3.724 3.318 0.191 - 1TET H16 41 3.892 3.317 0.228 - 1TET H17 42 3.793 3.190 0.299 - 1TET H18 43 4.101 2.938 0.417 - 1TET H19 44 3.955 3.064 0.586 - 2TET C23 45 3.783 3.171 -0.152 - 2TET O3 46 3.773 3.050 -0.166 - 2TET C24 47 3.742 3.261 -0.260 - 2TET C25 48 3.797 3.394 -0.265 - 2TET C26 49 3.752 3.480 -0.367 - 2TET C27 50 3.663 3.433 -0.471 - 2TET C28 51 3.619 3.521 -0.579 - 2TET C29 52 3.702 3.603 -0.664 - 2TET C30 53 3.641 3.688 -0.757 - 2TET C31 54 3.502 3.694 -0.776 - 2TET O4 55 3.433 3.757 -0.876 - 2TET C32 56 3.505 3.823 -0.975 - 2TET C33 57 3.421 3.610 -0.697 - 2TET C34 58 3.482 3.527 -0.603 - 2TET C35 59 3.850 3.598 -0.660 - 2TET C36 60 3.912 3.478 -0.645 - 2TET C37 61 4.052 3.471 -0.636 - 2TET C38 62 4.132 3.588 -0.647 - 2TET C39 63 4.064 3.711 -0.671 - 2TET C40 64 3.925 3.715 -0.669 - 2TET C41 65 4.151 3.836 -0.684 - 2TET N2 66 4.160 3.905 -0.556 - 2TET C42 67 4.112 3.926 -0.804 - 2TET C43 68 3.616 3.303 -0.462 - 2TET C44 69 3.661 3.220 -0.364 - 2TET H20 70 3.867 3.433 -0.191 - 2TET H21 71 3.787 3.582 -0.357 - 2TET H22 72 3.708 3.749 -0.816 - 2TET H23 73 3.577 3.761 -1.030 - 2TET H24 74 3.552 3.916 -0.941 - 2TET H25 75 3.439 3.855 -1.056 - 2TET H26 76 3.313 3.603 -0.711 - 2TET H27 77 3.422 3.462 -0.540 - 2TET H28 78 3.857 3.384 -0.648 - 2TET H29 79 4.104 3.379 -0.614 - 2TET H30 80 4.240 3.576 -0.637 - 2TET H31 81 3.876 3.810 -0.690 - 2TET H32 82 4.252 3.796 -0.698 - 2TET H33 83 4.095 3.873 -0.484 - 2TET H34 84 4.113 3.868 -0.896 - 2TET H35 85 4.173 4.016 -0.818 - 2TET H36 86 4.012 3.966 -0.789 - 2TET H37 87 3.551 3.269 -0.540 - 2TET H38 88 3.614 3.124 -0.346 - 3TET C45 89 4.259 3.993 -0.518 - 3TET O5 90 4.335 4.040 -0.600 - 3TET C46 91 4.273 4.037 -0.378 - 3TET C47 92 4.168 4.016 -0.287 - 3TET C48 93 4.181 4.062 -0.157 - 3TET C49 94 4.301 4.120 -0.113 - 3TET C50 95 4.309 4.157 0.027 - 3TET C51 96 4.313 4.059 0.132 - 3TET C52 97 4.307 4.103 0.265 - 3TET C53 98 4.300 4.243 0.299 - 3TET O6 99 4.306 4.274 0.429 - 3TET C54 100 4.329 4.403 0.474 - 3TET C55 101 4.295 4.336 0.190 - 3TET C56 102 4.303 4.292 0.056 - 3TET C57 103 4.318 3.916 0.109 - 3TET C58 104 4.432 3.847 0.052 - 3TET C59 105 4.434 3.708 0.039 - 3TET C60 106 4.332 3.636 0.090 - 3TET C61 107 4.220 3.698 0.151 - 3TET C62 108 4.212 3.838 0.156 - 3TET C63 109 4.116 3.608 0.216 - 3TET N3 110 3.985 3.651 0.178 - 3TET C64 111 4.122 3.612 0.368 - 3TET C65 112 4.409 4.131 -0.198 - 3TET C66 113 4.394 4.090 -0.336 - 3TET H39 114 4.077 3.971 -0.326 - 3TET H40 115 4.098 4.057 -0.087 - 3TET H41 116 4.311 4.032 0.347 - 3TET H42 117 4.399 4.456 0.408 - 3TET H43 118 4.369 4.407 0.575 - 3TET H44 119 4.234 4.456 0.469 - 3TET H45 120 4.286 4.443 0.208 - 3TET H46 121 4.307 4.367 -0.023 - 3TET H47 122 4.508 3.917 0.018 - 3TET H48 123 4.516 3.655 -0.010 - 3TET H49 124 4.329 3.528 0.087 - 3TET H50 125 4.128 3.892 0.198 - 3TET H51 126 4.130 3.505 0.181 - 3TET H52 127 3.961 3.743 0.216 - 3TET H53 128 4.117 3.717 0.401 - 3TET H54 129 4.214 3.567 0.405 - 3TET H55 130 4.035 3.564 0.415 - 3TET H56 131 4.502 4.170 -0.161 - 3TET H57 132 4.479 4.089 -0.404 - 4TET C67 133 3.915 3.608 0.070 - 4TET O7 134 3.950 3.500 0.020 - 4TET C68 135 3.810 3.681 0.011 - 4TET C69 136 3.690 3.616 -0.026 - 4TET C70 137 3.600 3.680 -0.116 - 4TET C71 138 3.622 3.808 -0.164 - 4TET C72 139 3.515 3.867 -0.250 - 4TET C73 140 3.458 3.994 -0.227 - 4TET C74 141 3.350 4.040 -0.313 - 4TET C75 142 3.306 3.963 -0.418 - 4TET O8 143 3.197 4.008 -0.485 - 4TET C76 144 3.165 3.954 -0.614 - 4TET C77 145 3.368 3.841 -0.446 - 4TET C78 146 3.467 3.788 -0.361 - 4TET C79 147 3.488 4.079 -0.110 - 4TET C80 148 3.488 4.220 -0.134 - 4TET C81 149 3.517 4.301 -0.019 - 4TET C82 150 3.540 4.246 0.110 - 4TET C83 151 3.532 4.108 0.134 - 4TET C84 152 3.499 4.030 0.022 - 4TET C85 153 3.568 4.047 0.265 - 4TET N4 154 3.683 3.958 0.246 - 4TET C86 155 3.455 3.960 0.322 - 4TET C87 156 3.739 3.872 -0.121 - 4TET C88 157 3.833 3.813 -0.032 - 4TET H58 158 3.673 3.512 -0.003 - 4TET H59 159 3.507 3.632 -0.142 - 4TET H60 160 3.289 4.125 -0.285 - 4TET H61 161 3.103 3.866 -0.598 - 4TET H62 162 3.258 3.935 -0.668 - 4TET H63 163 3.112 4.025 -0.679 - 4TET H64 164 3.319 3.775 -0.517 - 4TET H65 165 3.492 3.685 -0.387 - 4TET H66 166 3.481 4.272 -0.229 - 4TET H67 167 3.524 4.406 -0.040 - 4TET H68 168 3.563 4.311 0.195 - 4TET H69 169 3.490 3.922 0.031 - 4TET H70 170 3.592 4.123 0.339 - 4TET H71 171 3.697 3.934 0.147 - 4TET H72 172 3.368 4.026 0.328 - 4TET H73 173 3.485 3.923 0.420 - 4TET H74 174 3.425 3.874 0.260 - 4TET H75 175 3.759 3.975 -0.146 - 4TET H76 176 3.918 3.868 0.007 - 5CAP C89 177 3.691 3.157 0.849 - 5CAP O9 178 3.769 3.099 0.739 - 5CAP H77 179 3.595 3.200 0.819 - 5CAP H78 180 3.750 3.236 0.895 - 5CAP H79 181 3.665 3.075 0.918 - 6CAP C90 182 4.047 4.050 0.480 - 6CAP C91 183 3.903 4.019 0.536 - 6CAP C92 184 3.877 4.117 0.650 - 6CAP C93 185 3.903 3.880 0.601 - 6CAP O10 186 3.795 4.032 0.440 - 6CAP C94 187 3.795 3.964 0.324 - 6CAP O11 188 3.891 3.907 0.273 - 6CAP H80 189 4.088 3.963 0.427 - 6CAP H81 190 4.120 4.060 0.560 - 6CAP H82 191 4.046 4.142 0.420 - 6CAP H83 192 3.799 4.092 0.722 - 6CAP H84 193 3.866 4.216 0.604 - 6CAP H85 194 3.969 4.122 0.710 - 6CAP H86 195 3.801 3.840 0.611 - 6CAP H87 196 3.956 3.809 0.536 - 6CAP H88 197 3.952 3.888 0.698 - 4.31852 4.31852 4.31852 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 31600.0 - 197 - 1TET C1 1 3.924 2.825 0.681 - 1TET O1 2 3.826 2.767 0.729 - 1TET C2 3 3.975 2.788 0.547 - 1TET C3 4 3.923 2.678 0.476 - 1TET C4 5 3.972 2.647 0.345 - 1TET C5 6 4.073 2.723 0.286 - 1TET C6 7 4.134 2.685 0.155 - 1TET C7 8 4.147 2.774 0.047 - 1TET C8 9 4.217 2.737 -0.068 - 1TET C9 10 4.257 2.603 -0.083 - 1TET O2 11 4.333 2.570 -0.191 - 1TET C10 12 4.353 2.430 -0.228 - 1TET C11 13 4.234 2.510 0.022 - 1TET C12 14 4.181 2.556 0.139 - 1TET C13 15 4.101 2.914 0.060 - 1TET C14 16 4.200 3.013 0.037 - 1TET C15 17 4.174 3.145 0.064 - 1TET C16 18 4.049 3.183 0.104 - 1TET C17 19 3.945 3.090 0.125 - 1TET C18 20 3.973 2.956 0.108 - 1TET C19 21 3.806 3.136 0.165 - 1TET N1 22 3.755 3.238 0.070 - 1TET C20 23 3.816 3.200 0.307 - 1TET C21 24 4.124 2.827 0.358 - 1TET C22 25 4.072 2.862 0.486 - 1TET H1 26 3.843 2.616 0.517 - 1TET H2 27 3.931 2.565 0.287 - 1TET H3 28 4.223 2.799 -0.158 - 1TET H4 29 4.288 2.410 -0.314 - 1TET H5 30 4.327 2.352 -0.156 - 1TET H6 31 4.459 2.422 -0.256 - 1TET H7 32 4.273 2.409 0.026 - 1TET H8 33 4.192 2.486 0.221 - 1TET H9 34 4.301 2.988 0.006 - 1TET H10 35 4.250 3.219 0.039 - 1TET H11 36 4.033 3.291 0.109 - 1TET H12 37 3.895 2.884 0.129 - 1TET H13 38 3.738 3.051 0.173 - 1TET H14 39 3.795 3.331 0.067 - 1TET H15 40 3.845 3.119 0.375 - 1TET H16 41 3.722 3.249 0.337 - 1TET H17 42 3.890 3.281 0.309 - 1TET H18 43 4.201 2.889 0.314 - 1TET H19 44 4.120 2.945 0.537 - 2TET C23 45 3.686 3.200 -0.039 - 2TET O3 46 3.632 3.094 -0.038 - 2TET C24 47 3.671 3.295 -0.151 - 2TET C25 48 3.774 3.381 -0.189 - 2TET C26 49 3.766 3.464 -0.304 - 2TET C27 50 3.647 3.458 -0.386 - 2TET C28 51 3.631 3.538 -0.510 - 2TET C29 52 3.735 3.559 -0.612 - 2TET C30 53 3.709 3.622 -0.734 - 2TET C31 54 3.585 3.668 -0.763 - 2TET O4 55 3.559 3.724 -0.885 - 2TET C32 56 3.603 3.656 -1.004 - 2TET C33 57 3.479 3.647 -0.678 - 2TET C34 58 3.499 3.586 -0.551 - 2TET C35 59 3.864 3.498 -0.604 - 2TET C36 60 3.884 3.365 -0.571 - 2TET C37 61 4.011 3.311 -0.546 - 2TET C38 62 4.127 3.391 -0.556 - 2TET C39 63 4.111 3.523 -0.597 - 2TET C40 64 3.981 3.577 -0.623 - 2TET C41 65 4.241 3.609 -0.598 - 2TET N2 66 4.241 3.721 -0.506 - 2TET C42 67 4.280 3.651 -0.743 - 2TET C43 68 3.540 3.379 -0.337 - 2TET C44 69 3.549 3.301 -0.224 - 2TET H20 70 3.863 3.388 -0.127 - 2TET H21 71 3.847 3.525 -0.342 - 2TET H22 72 3.788 3.633 -0.807 - 2TET H23 73 3.576 3.550 -1.013 - 2TET H24 74 3.712 3.662 -1.008 - 2TET H25 75 3.559 3.700 -1.093 - 2TET H26 76 3.379 3.676 -0.707 - 2TET H27 77 3.407 3.575 -0.496 - 2TET H28 78 3.799 3.300 -0.555 - 2TET H29 79 4.013 3.208 -0.515 - 2TET H30 80 4.222 3.345 -0.534 - 2TET H31 81 3.966 3.681 -0.649 - 2TET H32 82 4.329 3.550 -0.575 - 2TET H33 83 4.155 3.757 -0.465 - 2TET H34 84 4.366 3.718 -0.748 - 2TET H35 85 4.193 3.709 -0.776 - 2TET H36 86 4.296 3.566 -0.810 - 2TET H37 87 3.451 3.385 -0.399 - 2TET H38 88 3.459 3.250 -0.190 - 3TET C45 89 4.355 3.783 -0.456 - 3TET O5 90 4.463 3.770 -0.506 - 3TET C46 91 4.347 3.850 -0.324 - 3TET C47 92 4.239 3.820 -0.242 - 3TET C48 93 4.216 3.887 -0.120 - 3TET C49 94 4.314 3.986 -0.082 - 3TET C50 95 4.295 4.063 0.041 - 3TET C51 96 4.261 4.013 0.171 - 3TET C52 97 4.238 4.108 0.282 - 3TET C53 98 4.245 4.245 0.257 - 3TET O6 99 4.220 4.319 0.368 - 3TET C54 100 4.220 4.464 0.358 - 3TET C55 101 4.288 4.291 0.130 - 3TET C56 102 4.310 4.203 0.026 - 3TET C57 103 4.256 3.873 0.207 - 3TET C58 104 4.366 3.785 0.186 - 3TET C59 105 4.347 3.652 0.217 - 3TET C60 106 4.223 3.597 0.255 - 3TET C61 107 4.114 3.684 0.272 - 3TET C62 108 4.138 3.825 0.259 - 3TET C63 109 3.978 3.628 0.302 - 3TET N3 110 3.884 3.695 0.211 - 3TET C64 111 3.946 3.650 0.447 - 3TET C65 112 4.429 4.012 -0.162 - 3TET C66 113 4.442 3.943 -0.286 - 3TET H39 114 4.163 3.752 -0.276 - 3TET H40 115 4.137 3.864 -0.050 - 3TET H41 116 4.217 4.076 0.383 - 3TET H42 117 4.304 4.506 0.301 - 3TET H43 118 4.218 4.508 0.459 - 3TET H44 119 4.128 4.487 0.305 - 3TET H45 120 4.298 4.394 0.100 - 3TET H46 121 4.332 4.230 -0.077 - 3TET H47 122 4.462 3.823 0.152 - 3TET H48 123 4.432 3.588 0.199 - 3TET H49 124 4.220 3.491 0.282 - 3TET H50 125 4.051 3.889 0.273 - 3TET H51 126 3.976 3.519 0.288 - 3TET H52 127 3.855 3.785 0.250 - 3TET H53 128 3.857 3.592 0.472 - 3TET H54 129 3.918 3.752 0.476 - 3TET H55 130 4.035 3.621 0.503 - 3TET H56 131 4.511 4.077 -0.137 - 3TET H57 132 4.530 3.954 -0.348 - 4TET C67 133 3.797 3.633 0.122 - 4TET O7 134 3.786 3.506 0.123 - 4TET C68 135 3.724 3.723 0.029 - 4TET C69 136 3.613 3.674 -0.041 - 4TET C70 137 3.531 3.757 -0.126 - 4TET C71 138 3.563 3.887 -0.144 - 4TET C72 139 3.486 3.975 -0.238 - 4TET C73 140 3.444 4.106 -0.209 - 4TET C74 141 3.386 4.179 -0.309 - 4TET C75 142 3.353 4.126 -0.433 - 4TET O8 143 3.289 4.207 -0.523 - 4TET C76 144 3.259 4.164 -0.660 - 4TET C77 145 3.391 3.997 -0.458 - 4TET C78 146 3.461 3.918 -0.367 - 4TET C79 147 3.479 4.169 -0.082 - 4TET C80 148 3.537 4.296 -0.087 - 4TET C81 149 3.570 4.364 0.029 - 4TET C82 150 3.543 4.308 0.152 - 4TET C83 151 3.488 4.181 0.163 - 4TET C84 152 3.454 4.113 0.048 - 4TET C85 153 3.470 4.113 0.303 - 4TET N4 154 3.568 4.004 0.315 - 4TET C86 155 3.326 4.068 0.322 - 4TET C87 156 3.680 3.937 -0.075 - 4TET C88 157 3.755 3.861 0.018 - 4TET H58 158 3.588 3.569 -0.033 - 4TET H59 159 3.449 3.719 -0.187 - 4TET H60 160 3.349 4.278 -0.287 - 4TET H61 161 3.187 4.236 -0.701 - 4TET H62 162 3.210 4.066 -0.667 - 4TET H63 163 3.353 4.165 -0.716 - 4TET H64 164 3.377 3.942 -0.551 - 4TET H65 165 3.484 3.813 -0.380 - 4TET H66 166 3.553 4.344 -0.183 - 4TET H67 167 3.610 4.464 0.012 - 4TET H68 168 3.581 4.363 0.238 - 4TET H69 169 3.409 4.015 0.051 - 4TET H70 170 3.497 4.190 0.377 - 4TET H71 171 3.568 3.934 0.241 - 4TET H72 172 3.305 4.053 0.428 - 4TET H73 173 3.304 3.974 0.272 - 4TET H74 174 3.259 4.149 0.294 - 4TET H75 175 3.722 4.037 -0.088 - 4TET H76 176 3.838 3.910 0.066 - 5CAP C89 177 3.966 2.952 0.878 - 5CAP O9 178 3.991 2.925 0.743 - 5CAP H77 179 4.029 2.894 0.944 - 5CAP H78 180 3.859 2.944 0.901 - 5CAP H79 181 3.993 3.055 0.899 - 6CAP C90 182 3.897 4.248 0.289 - 6CAP C91 183 3.845 4.214 0.432 - 6CAP C92 184 3.807 4.349 0.500 - 6CAP C93 185 3.940 4.137 0.523 - 6CAP O10 186 3.721 4.146 0.428 - 6CAP C94 187 3.700 4.039 0.345 - 6CAP O11 188 3.779 3.955 0.306 - 6CAP H80 189 3.940 4.159 0.242 - 6CAP H81 190 3.976 4.324 0.294 - 6CAP H82 191 3.821 4.294 0.224 - 6CAP H83 192 3.882 4.425 0.483 - 6CAP H84 193 3.794 4.336 0.608 - 6CAP H85 194 3.716 4.386 0.450 - 6CAP H86 195 4.033 4.192 0.541 - 6CAP H87 196 3.892 4.109 0.618 - 6CAP H88 197 3.970 4.044 0.473 - 4.30862 4.30862 4.30862 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32400.0 - 197 - 1TET C1 1 3.779 2.907 0.683 - 1TET O1 2 3.682 2.843 0.725 - 1TET C2 3 3.873 2.839 0.595 - 1TET C3 4 3.843 2.712 0.544 - 1TET C4 5 3.919 2.651 0.436 - 1TET C5 6 4.040 2.718 0.387 - 1TET C6 7 4.127 2.663 0.276 - 1TET C7 8 4.189 2.732 0.165 - 1TET C8 9 4.266 2.660 0.076 - 1TET C9 10 4.293 2.528 0.108 - 1TET O2 11 4.378 2.468 0.021 - 1TET C10 12 4.387 2.325 0.020 - 1TET C11 13 4.245 2.463 0.223 - 1TET C12 14 4.164 2.527 0.309 - 1TET C13 15 4.161 2.872 0.137 - 1TET C14 16 4.262 2.966 0.122 - 1TET C15 17 4.237 3.101 0.097 - 1TET C16 18 4.108 3.149 0.087 - 1TET C17 19 4.008 3.059 0.103 - 1TET C18 20 4.031 2.926 0.135 - 1TET C19 21 3.864 3.104 0.084 - 1TET N1 22 3.849 3.188 -0.037 - 1TET C20 23 3.812 3.178 0.204 - 1TET C21 24 4.073 2.843 0.444 - 1TET C22 25 3.992 2.903 0.546 - 1TET H1 26 3.749 2.665 0.571 - 1TET H2 27 3.871 2.569 0.385 - 1TET H3 28 4.311 2.698 -0.015 - 1TET H4 29 4.428 2.298 0.118 - 1TET H5 30 4.458 2.298 -0.059 - 1TET H6 31 4.298 2.268 -0.010 - 1TET H7 32 4.268 2.361 0.249 - 1TET H8 33 4.126 2.472 0.395 - 1TET H9 34 4.365 2.930 0.129 - 1TET H10 35 4.316 3.174 0.084 - 1TET H11 36 4.091 3.253 0.065 - 1TET H12 37 3.946 2.862 0.156 - 1TET H13 38 3.808 3.011 0.069 - 1TET H14 39 3.869 3.287 -0.022 - 1TET H15 40 3.805 3.126 0.299 - 1TET H16 41 3.711 3.214 0.186 - 1TET H17 42 3.871 3.270 0.216 - 1TET H18 43 4.168 2.883 0.408 - 1TET H19 44 4.021 3.001 0.585 - 2TET C23 45 3.756 3.157 -0.141 - 2TET O3 46 3.702 3.048 -0.151 - 2TET C24 47 3.724 3.265 -0.241 - 2TET C25 48 3.794 3.387 -0.250 - 2TET C26 49 3.763 3.477 -0.353 - 2TET C27 50 3.674 3.445 -0.457 - 2TET C28 51 3.652 3.543 -0.561 - 2TET C29 52 3.752 3.590 -0.652 - 2TET C30 53 3.709 3.675 -0.753 - 2TET C31 54 3.580 3.719 -0.770 - 2TET O4 55 3.553 3.789 -0.886 - 2TET C32 56 3.418 3.824 -0.918 - 2TET C33 57 3.486 3.681 -0.672 - 2TET C34 58 3.521 3.590 -0.573 - 2TET C35 59 3.891 3.540 -0.653 - 2TET C36 60 3.926 3.405 -0.664 - 2TET C37 61 4.059 3.366 -0.676 - 2TET C38 62 4.165 3.459 -0.677 - 2TET C39 63 4.125 3.594 -0.681 - 2TET C40 64 3.994 3.633 -0.670 - 2TET C41 65 4.231 3.706 -0.701 - 2TET N2 66 4.234 3.797 -0.586 - 2TET C42 67 4.207 3.773 -0.839 - 2TET C43 68 3.611 3.320 -0.452 - 2TET C44 69 3.638 3.230 -0.345 - 2TET H20 70 3.864 3.412 -0.172 - 2TET H21 71 3.816 3.572 -0.349 - 2TET H22 72 3.782 3.706 -0.827 - 2TET H23 73 3.371 3.892 -0.847 - 2TET H24 74 3.358 3.732 -0.927 - 2TET H25 75 3.430 3.869 -1.017 - 2TET H26 76 3.385 3.718 -0.675 - 2TET H27 77 3.436 3.575 -0.506 - 2TET H28 78 3.849 3.329 -0.660 - 2TET H29 79 4.083 3.261 -0.679 - 2TET H30 80 4.270 3.430 -0.684 - 2TET H31 81 3.982 3.741 -0.661 - 2TET H32 82 4.332 3.664 -0.714 - 2TET H33 83 4.161 3.780 -0.517 - 2TET H34 84 4.180 3.701 -0.916 - 2TET H35 85 4.291 3.833 -0.876 - 2TET H36 86 4.122 3.840 -0.821 - 2TET H37 87 3.538 3.295 -0.527 - 2TET H38 88 3.578 3.140 -0.341 - 3TET C45 89 4.342 3.867 -0.539 - 3TET O5 90 4.434 3.889 -0.616 - 3TET C46 91 4.341 3.910 -0.396 - 3TET C47 92 4.234 3.885 -0.311 - 3TET C48 93 4.231 3.938 -0.181 - 3TET C49 94 4.333 4.019 -0.131 - 3TET C50 95 4.324 4.087 -0.001 - 3TET C51 96 4.282 4.018 0.120 - 3TET C52 97 4.269 4.094 0.242 - 3TET C53 98 4.288 4.233 0.248 - 3TET O6 99 4.267 4.295 0.369 - 3TET C54 100 4.235 4.435 0.373 - 3TET C55 101 4.326 4.298 0.126 - 3TET C56 102 4.339 4.226 0.006 - 3TET C57 103 4.267 3.869 0.125 - 3TET C58 104 4.354 3.787 0.052 - 3TET C59 105 4.333 3.647 0.056 - 3TET C60 106 4.223 3.595 0.120 - 3TET C61 107 4.135 3.676 0.193 - 3TET C62 108 4.157 3.814 0.197 - 3TET C63 109 4.019 3.610 0.271 - 3TET N3 110 3.890 3.653 0.217 - 3TET C64 111 4.016 3.648 0.416 - 3TET C65 112 4.444 4.041 -0.214 - 3TET C66 113 4.446 3.988 -0.345 - 3TET H39 114 4.144 3.832 -0.346 - 3TET H40 115 4.141 3.929 -0.122 - 3TET H41 116 4.241 4.049 0.336 - 3TET H42 117 4.326 4.495 0.369 - 3TET H43 118 4.178 4.466 0.461 - 3TET H44 119 4.169 4.457 0.289 - 3TET H45 120 4.335 4.407 0.127 - 3TET H46 121 4.359 4.270 -0.092 - 3TET H47 122 4.438 3.823 -0.006 - 3TET H48 123 4.402 3.585 -0.001 - 3TET H49 124 4.215 3.487 0.127 - 3TET H50 125 4.082 3.877 0.245 - 3TET H51 126 4.023 3.501 0.266 - 3TET H52 127 3.857 3.747 0.239 - 3TET H53 128 4.108 3.623 0.470 - 3TET H54 129 3.930 3.594 0.458 - 3TET H55 130 3.986 3.752 0.433 - 3TET H56 131 4.525 4.106 -0.181 - 3TET H57 132 4.536 4.014 -0.402 - 4TET C67 133 3.838 3.606 0.100 - 4TET O7 134 3.857 3.487 0.071 - 4TET C68 135 3.752 3.692 0.019 - 4TET C69 136 3.629 3.648 -0.036 - 4TET C70 137 3.556 3.730 -0.125 - 4TET C71 138 3.592 3.863 -0.145 - 4TET C72 139 3.508 3.947 -0.232 - 4TET C73 140 3.446 4.064 -0.190 - 4TET C74 141 3.378 4.139 -0.291 - 4TET C75 142 3.353 4.088 -0.421 - 4TET O8 143 3.283 4.149 -0.519 - 4TET C76 144 3.207 4.267 -0.490 - 4TET C77 145 3.416 3.972 -0.453 - 4TET C78 146 3.496 3.908 -0.363 - 4TET C79 147 3.462 4.126 -0.058 - 4TET C80 148 3.482 4.267 -0.048 - 4TET C81 149 3.501 4.323 0.081 - 4TET C82 150 3.499 4.242 0.196 - 4TET C83 151 3.479 4.107 0.189 - 4TET C84 152 3.461 4.054 0.058 - 4TET C85 153 3.485 4.023 0.320 - 4TET N4 154 3.611 3.951 0.327 - 4TET C86 155 3.380 3.916 0.337 - 4TET C87 156 3.717 3.902 -0.091 - 4TET C88 157 3.801 3.817 -0.017 - 4TET H58 158 3.601 3.546 -0.013 - 4TET H59 159 3.469 3.686 -0.170 - 4TET H60 160 3.335 4.235 -0.265 - 4TET H61 161 3.125 4.266 -0.562 - 4TET H62 162 3.269 4.356 -0.493 - 4TET H63 163 3.149 4.271 -0.397 - 4TET H64 164 3.402 3.936 -0.555 - 4TET H65 165 3.546 3.818 -0.398 - 4TET H66 166 3.489 4.327 -0.138 - 4TET H67 167 3.516 4.427 0.103 - 4TET H68 168 3.519 4.286 0.293 - 4TET H69 169 3.455 3.947 0.044 - 4TET H70 170 3.477 4.099 0.398 - 4TET H71 171 3.623 3.879 0.257 - 4TET H72 172 3.377 3.845 0.254 - 4TET H73 173 3.286 3.968 0.356 - 4TET H74 174 3.403 3.859 0.429 - 4TET H75 175 3.755 4.004 -0.098 - 4TET H76 176 3.890 3.863 0.023 - 5CAP C89 177 3.736 3.098 0.822 - 5CAP O9 178 3.810 3.033 0.716 - 5CAP H77 179 3.772 3.201 0.836 - 5CAP H78 180 3.748 3.054 0.922 - 5CAP H79 181 3.628 3.105 0.806 - 6CAP C90 182 3.906 4.241 0.353 - 6CAP C91 183 3.850 4.180 0.484 - 6CAP C92 184 3.797 4.289 0.573 - 6CAP C93 185 3.956 4.097 0.551 - 6CAP O10 186 3.727 4.110 0.452 - 6CAP C94 187 3.730 4.007 0.362 - 6CAP O11 188 3.827 3.948 0.319 - 6CAP H80 189 3.979 4.317 0.382 - 6CAP H81 190 3.826 4.295 0.301 - 6CAP H82 191 3.962 4.178 0.285 - 6CAP H83 192 3.712 4.343 0.531 - 6CAP H84 193 3.876 4.359 0.601 - 6CAP H85 194 3.764 4.241 0.667 - 6CAP H86 195 3.998 4.021 0.484 - 6CAP H87 196 4.036 4.157 0.595 - 6CAP H88 197 3.909 4.048 0.638 - 4.33420 4.33420 4.33420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 33800.0 - 197 - 1TET C1 1 3.733 2.780 0.669 - 1TET O1 2 3.622 2.728 0.679 - 1TET C2 3 3.820 2.743 0.552 - 1TET C3 4 3.780 2.653 0.446 - 1TET C4 5 3.863 2.625 0.337 - 1TET C5 6 3.993 2.672 0.341 - 1TET C6 7 4.077 2.642 0.222 - 1TET C7 8 4.144 2.738 0.137 - 1TET C8 9 4.213 2.682 0.024 - 1TET C9 10 4.219 2.543 -0.006 - 1TET O2 11 4.268 2.485 -0.120 - 1TET C10 12 4.332 2.570 -0.217 - 1TET C11 13 4.150 2.454 0.077 - 1TET C12 14 4.081 2.500 0.190 - 1TET C13 15 4.143 2.885 0.158 - 1TET C14 16 4.263 2.953 0.172 - 1TET C15 17 4.258 3.096 0.185 - 1TET C16 18 4.144 3.172 0.190 - 1TET C17 19 4.019 3.099 0.182 - 1TET C18 20 4.023 2.959 0.169 - 1TET C19 21 3.882 3.168 0.185 - 1TET N1 22 3.862 3.248 0.062 - 1TET C20 23 3.866 3.260 0.308 - 1TET C21 24 4.037 2.750 0.445 - 1TET C22 25 3.955 2.784 0.551 - 1TET H1 26 3.682 2.608 0.435 - 1TET H2 27 3.822 2.568 0.254 - 1TET H3 28 4.253 2.759 -0.041 - 1TET H4 29 4.283 2.668 -0.226 - 1TET H5 30 4.327 2.522 -0.316 - 1TET H6 31 4.439 2.583 -0.200 - 1TET H7 32 4.153 2.349 0.051 - 1TET H8 33 4.034 2.429 0.257 - 1TET H9 34 4.358 2.902 0.169 - 1TET H10 35 4.354 3.147 0.195 - 1TET H11 36 4.139 3.280 0.198 - 1TET H12 37 3.928 2.908 0.155 - 1TET H13 38 3.807 3.090 0.196 - 1TET H14 39 3.861 3.350 0.066 - 1TET H15 40 3.774 3.315 0.294 - 1TET H16 41 3.950 3.331 0.317 - 1TET H17 42 3.858 3.198 0.398 - 1TET H18 43 4.140 2.786 0.442 - 1TET H19 44 3.991 2.852 0.629 - 2TET C23 45 3.803 3.196 -0.052 - 2TET O3 46 3.792 3.074 -0.056 - 2TET C24 47 3.753 3.281 -0.161 - 2TET C25 48 3.818 3.403 -0.187 - 2TET C26 49 3.770 3.484 -0.294 - 2TET C27 50 3.667 3.435 -0.373 - 2TET C28 51 3.625 3.512 -0.491 - 2TET C29 52 3.718 3.557 -0.589 - 2TET C30 53 3.666 3.636 -0.694 - 2TET C31 54 3.528 3.664 -0.711 - 2TET O4 55 3.480 3.752 -0.804 - 2TET C32 56 3.567 3.791 -0.908 - 2TET C33 57 3.438 3.604 -0.624 - 2TET C34 58 3.485 3.539 -0.509 - 2TET C35 59 3.866 3.524 -0.588 - 2TET C36 60 3.899 3.388 -0.572 - 2TET C37 61 4.037 3.351 -0.580 - 2TET C38 62 4.132 3.458 -0.600 - 2TET C39 63 4.093 3.588 -0.626 - 2TET C40 64 3.962 3.625 -0.617 - 2TET C41 65 4.203 3.684 -0.664 - 2TET N2 66 4.226 3.778 -0.553 - 2TET C42 67 4.163 3.769 -0.787 - 2TET C43 68 3.600 3.316 -0.343 - 2TET C44 69 3.646 3.238 -0.240 - 2TET H20 70 3.903 3.440 -0.129 - 2TET H21 71 3.822 3.576 -0.318 - 2TET H22 72 3.742 3.669 -0.763 - 2TET H23 73 3.519 3.859 -0.978 - 2TET H24 74 3.591 3.697 -0.960 - 2TET H25 75 3.659 3.836 -0.869 - 2TET H26 76 3.333 3.632 -0.621 - 2TET H27 77 3.414 3.500 -0.438 - 2TET H28 78 3.818 3.316 -0.557 - 2TET H29 79 4.074 3.249 -0.578 - 2TET H30 80 4.234 3.425 -0.614 - 2TET H31 81 3.941 3.729 -0.639 - 2TET H32 82 4.293 3.626 -0.688 - 2TET H33 83 4.149 3.790 -0.488 - 2TET H34 84 4.089 3.845 -0.760 - 2TET H35 85 4.121 3.707 -0.867 - 2TET H36 86 4.246 3.826 -0.829 - 2TET H37 87 3.519 3.284 -0.409 - 2TET H38 88 3.592 3.146 -0.220 - 3TET C45 89 4.344 3.843 -0.519 - 3TET O5 90 4.444 3.833 -0.589 - 3TET C46 91 4.352 3.912 -0.384 - 3TET C47 92 4.246 3.910 -0.292 - 3TET C48 93 4.252 3.974 -0.172 - 3TET C49 94 4.366 4.039 -0.125 - 3TET C50 95 4.365 4.116 0.004 - 3TET C51 96 4.331 4.053 0.124 - 3TET C52 97 4.330 4.132 0.242 - 3TET C53 98 4.352 4.270 0.236 - 3TET O6 99 4.337 4.335 0.357 - 3TET C54 100 4.410 4.464 0.367 - 3TET C55 101 4.398 4.327 0.117 - 3TET C56 102 4.402 4.251 0.002 - 3TET C57 103 4.318 3.908 0.147 - 3TET C58 104 4.422 3.820 0.102 - 3TET C59 105 4.406 3.687 0.120 - 3TET C60 106 4.294 3.639 0.188 - 3TET C61 107 4.189 3.722 0.228 - 3TET C62 108 4.204 3.860 0.213 - 3TET C63 109 4.058 3.673 0.276 - 3TET N3 110 3.949 3.734 0.197 - 3TET C64 111 4.033 3.707 0.416 - 3TET C65 112 4.472 4.053 -0.216 - 3TET C66 113 4.465 3.988 -0.343 - 3TET H39 114 4.154 3.856 -0.314 - 3TET H40 115 4.166 3.981 -0.106 - 3TET H41 116 4.305 4.086 0.338 - 3TET H42 117 4.512 4.465 0.329 - 3TET H43 118 4.414 4.496 0.471 - 3TET H44 119 4.361 4.540 0.304 - 3TET H45 120 4.427 4.431 0.108 - 3TET H46 121 4.424 4.293 -0.096 - 3TET H47 122 4.504 3.862 0.046 - 3TET H48 123 4.488 3.620 0.091 - 3TET H49 124 4.288 3.532 0.199 - 3TET H50 125 4.121 3.925 0.240 - 3TET H51 126 4.046 3.565 0.264 - 3TET H52 127 3.947 3.835 0.181 - 3TET H53 128 3.927 3.695 0.438 - 3TET H54 129 4.060 3.808 0.444 - 3TET H55 130 4.085 3.635 0.481 - 3TET H56 131 4.562 4.110 -0.196 - 3TET H57 132 4.544 4.004 -0.417 - 4TET C67 133 3.857 3.663 0.117 - 4TET O7 134 3.851 3.542 0.121 - 4TET C68 135 3.774 3.737 0.021 - 4TET C69 136 3.663 3.680 -0.043 - 4TET C70 137 3.581 3.744 -0.137 - 4TET C71 138 3.604 3.875 -0.169 - 4TET C72 139 3.512 3.949 -0.261 - 4TET C73 140 3.418 4.053 -0.228 - 4TET C74 141 3.328 4.092 -0.326 - 4TET C75 142 3.320 4.045 -0.456 - 4TET O8 143 3.219 4.096 -0.527 - 4TET C76 144 3.188 4.025 -0.656 - 4TET C77 145 3.421 3.954 -0.493 - 4TET C78 146 3.512 3.906 -0.395 - 4TET C79 147 3.415 4.119 -0.099 - 4TET C80 148 3.392 4.264 -0.100 - 4TET C81 149 3.389 4.331 0.020 - 4TET C82 150 3.416 4.256 0.134 - 4TET C83 151 3.443 4.116 0.137 - 4TET C84 152 3.430 4.050 0.021 - 4TET C85 153 3.467 4.039 0.269 - 4TET N4 154 3.599 3.976 0.263 - 4TET C86 155 3.358 3.932 0.283 - 4TET C87 156 3.724 3.937 -0.114 - 4TET C88 157 3.800 3.864 -0.024 - 4TET H58 158 3.643 3.575 -0.023 - 4TET H59 159 3.490 3.697 -0.172 - 4TET H60 160 3.256 4.173 -0.310 - 4TET H61 161 3.249 4.058 -0.740 - 4TET H62 162 3.081 4.042 -0.673 - 4TET H63 163 3.199 3.919 -0.634 - 4TET H64 164 3.428 3.905 -0.591 - 4TET H65 165 3.588 3.833 -0.420 - 4TET H66 166 3.384 4.319 -0.193 - 4TET H67 167 3.374 4.438 0.030 - 4TET H68 168 3.409 4.302 0.232 - 4TET H69 169 3.448 3.943 0.020 - 4TET H70 170 3.458 4.107 0.354 - 4TET H71 171 3.618 3.910 0.187 - 4TET H72 172 3.374 3.848 0.214 - 4TET H73 173 3.262 3.982 0.269 - 4TET H74 174 3.361 3.901 0.389 - 4TET H75 175 3.743 4.040 -0.143 - 4TET H76 176 3.885 3.915 0.022 - 5CAP C89 177 3.702 2.903 0.862 - 5CAP O9 178 3.785 2.862 0.759 - 5CAP H77 179 3.725 3.008 0.887 - 5CAP H78 180 3.710 2.837 0.949 - 5CAP H79 181 3.599 2.907 0.828 - 6CAP C90 182 3.930 4.253 0.367 - 6CAP C91 183 3.829 4.195 0.466 - 6CAP C92 184 3.784 4.297 0.570 - 6CAP C93 185 3.895 4.087 0.547 - 6CAP O10 186 3.716 4.144 0.398 - 6CAP C94 187 3.715 4.035 0.314 - 6CAP O11 188 3.813 3.974 0.272 - 6CAP H80 189 3.875 4.324 0.305 - 6CAP H81 190 3.984 4.185 0.301 - 6CAP H82 191 4.009 4.294 0.432 - 6CAP H83 192 3.705 4.360 0.526 - 6CAP H84 193 3.867 4.361 0.600 - 6CAP H85 194 3.742 4.251 0.660 - 6CAP H86 195 3.935 4.008 0.482 - 6CAP H87 196 3.972 4.127 0.614 - 6CAP H88 197 3.815 4.044 0.607 - 4.33067 4.33067 4.33067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36200.0 - 197 - 1TET C1 1 3.740 2.844 0.651 - 1TET O1 2 3.624 2.797 0.663 - 1TET C2 3 3.830 2.793 0.545 - 1TET C3 4 3.780 2.697 0.459 - 1TET C4 5 3.862 2.657 0.352 - 1TET C5 6 3.989 2.703 0.337 - 1TET C6 7 4.073 2.646 0.229 - 1TET C7 8 4.134 2.725 0.137 - 1TET C8 9 4.211 2.672 0.036 - 1TET C9 10 4.234 2.536 0.029 - 1TET O2 11 4.307 2.494 -0.078 - 1TET C10 12 4.353 2.361 -0.073 - 1TET C11 13 4.182 2.453 0.131 - 1TET C12 14 4.102 2.507 0.221 - 1TET C13 15 4.111 2.871 0.134 - 1TET C14 16 4.224 2.953 0.139 - 1TET C15 17 4.204 3.089 0.141 - 1TET C16 18 4.084 3.151 0.132 - 1TET C17 19 3.969 3.068 0.129 - 1TET C18 20 3.983 2.930 0.130 - 1TET C19 21 3.834 3.129 0.134 - 1TET N1 22 3.821 3.215 0.019 - 1TET C20 23 3.813 3.213 0.261 - 1TET C21 24 4.040 2.801 0.426 - 1TET C22 25 3.957 2.847 0.527 - 1TET H1 26 3.678 2.663 0.462 - 1TET H2 27 3.831 2.592 0.270 - 1TET H3 28 4.263 2.741 -0.031 - 1TET H4 29 4.399 2.340 0.024 - 1TET H5 30 4.427 2.343 -0.152 - 1TET H6 31 4.272 2.289 -0.089 - 1TET H7 32 4.199 2.346 0.125 - 1TET H8 33 4.049 2.447 0.296 - 1TET H9 34 4.322 2.907 0.146 - 1TET H10 35 4.291 3.152 0.150 - 1TET H11 36 4.064 3.258 0.120 - 1TET H12 37 3.893 2.869 0.140 - 1TET H13 38 3.754 3.055 0.142 - 1TET H14 39 3.839 3.315 0.026 - 1TET H15 40 3.825 3.147 0.348 - 1TET H16 41 3.708 3.241 0.257 - 1TET H17 42 3.872 3.306 0.260 - 1TET H18 43 4.141 2.837 0.407 - 1TET H19 44 4.001 2.927 0.585 - 2TET C23 45 3.775 3.165 -0.101 - 2TET O3 46 3.763 3.041 -0.114 - 2TET C24 47 3.732 3.255 -0.217 - 2TET C25 48 3.776 3.385 -0.225 - 2TET C26 49 3.740 3.468 -0.336 - 2TET C27 50 3.665 3.421 -0.443 - 2TET C28 51 3.632 3.503 -0.560 - 2TET C29 52 3.722 3.586 -0.637 - 2TET C30 53 3.664 3.664 -0.740 - 2TET C31 54 3.526 3.669 -0.768 - 2TET O4 55 3.475 3.763 -0.860 - 2TET C32 56 3.508 3.895 -0.812 - 2TET C33 57 3.446 3.580 -0.700 - 2TET C34 58 3.494 3.504 -0.595 - 2TET C35 59 3.869 3.596 -0.612 - 2TET C36 60 3.942 3.489 -0.562 - 2TET C37 61 4.077 3.496 -0.534 - 2TET C38 62 4.153 3.609 -0.574 - 2TET C39 63 4.083 3.714 -0.633 - 2TET C40 64 3.944 3.710 -0.649 - 2TET C41 65 4.174 3.836 -0.671 - 2TET N2 66 4.184 3.908 -0.548 - 2TET C42 67 4.122 3.930 -0.786 - 2TET C43 68 3.620 3.291 -0.436 - 2TET C44 69 3.645 3.209 -0.324 - 2TET H20 70 3.840 3.422 -0.146 - 2TET H21 71 3.777 3.570 -0.327 - 2TET H22 72 3.733 3.722 -0.801 - 2TET H23 73 3.509 3.902 -0.703 - 2TET H24 74 3.432 3.967 -0.847 - 2TET H25 75 3.605 3.924 -0.853 - 2TET H26 76 3.339 3.592 -0.720 - 2TET H27 77 3.419 3.449 -0.539 - 2TET H28 78 3.892 3.394 -0.545 - 2TET H29 79 4.125 3.416 -0.478 - 2TET H30 80 4.260 3.611 -0.549 - 2TET H31 81 3.901 3.805 -0.679 - 2TET H32 82 4.273 3.795 -0.695 - 2TET H33 83 4.110 3.893 -0.480 - 2TET H34 84 4.125 3.867 -0.876 - 2TET H35 85 4.192 4.012 -0.805 - 2TET H36 86 4.023 3.962 -0.755 - 2TET H37 87 3.574 3.237 -0.517 - 2TET H38 88 3.604 3.108 -0.324 - 3TET C45 89 4.308 3.952 -0.499 - 3TET O5 90 4.406 3.961 -0.573 - 3TET C46 91 4.313 3.998 -0.357 - 3TET C47 92 4.212 3.957 -0.265 - 3TET C48 93 4.220 3.996 -0.127 - 3TET C49 94 4.326 4.071 -0.085 - 3TET C50 95 4.342 4.123 0.055 - 3TET C51 96 4.324 4.049 0.174 - 3TET C52 97 4.326 4.109 0.301 - 3TET C53 98 4.350 4.250 0.310 - 3TET O6 99 4.350 4.303 0.437 - 3TET C54 100 4.371 4.439 0.457 - 3TET C55 101 4.361 4.325 0.190 - 3TET C56 102 4.364 4.262 0.066 - 3TET C57 103 4.310 3.908 0.169 - 3TET C58 104 4.411 3.828 0.115 - 3TET C59 105 4.410 3.691 0.118 - 3TET C60 106 4.301 3.623 0.173 - 3TET C61 107 4.195 3.698 0.232 - 3TET C62 108 4.205 3.837 0.232 - 3TET C63 109 4.073 3.636 0.291 - 3TET N3 110 3.960 3.682 0.221 - 3TET C64 111 4.054 3.659 0.443 - 3TET C65 112 4.426 4.117 -0.177 - 3TET C66 113 4.420 4.077 -0.308 - 3TET H39 114 4.129 3.896 -0.299 - 3TET H40 115 4.150 3.955 -0.056 - 3TET H41 116 4.299 4.065 0.396 - 3TET H42 117 4.284 4.497 0.425 - 3TET H43 118 4.464 4.467 0.407 - 3TET H44 119 4.384 4.455 0.564 - 3TET H45 120 4.370 4.433 0.182 - 3TET H46 121 4.373 4.324 -0.023 - 3TET H47 122 4.496 3.882 0.073 - 3TET H48 123 4.493 3.636 0.076 - 3TET H49 124 4.292 3.514 0.174 - 3TET H50 125 4.123 3.893 0.275 - 3TET H51 126 4.076 3.526 0.293 - 3TET H52 127 3.935 3.781 0.225 - 3TET H53 128 4.056 3.767 0.467 - 3TET H54 129 4.135 3.607 0.495 - 3TET H55 130 3.962 3.620 0.486 - 3TET H56 131 4.514 4.175 -0.150 - 3TET H57 132 4.494 4.104 -0.382 - 4TET C67 133 3.884 3.606 0.135 - 4TET O7 134 3.920 3.492 0.112 - 4TET C68 135 3.787 3.674 0.045 - 4TET C69 136 3.666 3.599 0.017 - 4TET C70 137 3.577 3.643 -0.077 - 4TET C71 138 3.585 3.778 -0.122 - 4TET C72 139 3.482 3.830 -0.218 - 4TET C73 140 3.433 3.965 -0.209 - 4TET C74 141 3.364 4.017 -0.319 - 4TET C75 142 3.330 3.943 -0.428 - 4TET O8 143 3.273 4.011 -0.534 - 4TET C76 144 3.194 3.926 -0.625 - 4TET C77 145 3.361 3.803 -0.421 - 4TET C78 146 3.439 3.751 -0.317 - 4TET C79 147 3.461 4.057 -0.100 - 4TET C80 148 3.490 4.194 -0.128 - 4TET C81 149 3.513 4.288 -0.033 - 4TET C82 150 3.510 4.248 0.102 - 4TET C83 151 3.488 4.106 0.142 - 4TET C84 152 3.463 4.017 0.035 - 4TET C85 153 3.500 4.066 0.284 - 4TET N4 154 3.615 3.986 0.305 - 4TET C86 155 3.378 3.998 0.350 - 4TET C87 156 3.699 3.856 -0.090 - 4TET C88 157 3.795 3.809 0.001 - 4TET H58 158 3.646 3.504 0.065 - 4TET H59 159 3.496 3.580 -0.111 - 4TET H60 160 3.332 4.121 -0.323 - 4TET H61 161 3.160 3.989 -0.709 - 4TET H62 162 3.114 3.879 -0.568 - 4TET H63 163 3.260 3.848 -0.665 - 4TET H64 164 3.340 3.739 -0.506 - 4TET H65 165 3.467 3.646 -0.315 - 4TET H66 166 3.509 4.232 -0.228 - 4TET H67 167 3.554 4.387 -0.050 - 4TET H68 168 3.543 4.318 0.179 - 4TET H69 169 3.438 3.918 0.073 - 4TET H70 170 3.523 4.161 0.332 - 4TET H71 171 3.606 3.885 0.299 - 4TET H72 172 3.284 4.051 0.329 - 4TET H73 173 3.393 3.998 0.459 - 4TET H74 174 3.365 3.898 0.308 - 4TET H75 175 3.713 3.955 -0.133 - 4TET H76 176 3.876 3.871 0.037 - 5CAP C89 177 3.688 2.976 0.846 - 5CAP O9 178 3.781 2.941 0.738 - 5CAP H77 179 3.599 3.024 0.805 - 5CAP H78 180 3.736 3.037 0.923 - 5CAP H79 181 3.662 2.885 0.901 - 6CAP C90 182 3.986 4.186 0.200 - 6CAP C91 183 3.899 4.215 0.323 - 6CAP C92 184 3.866 4.366 0.330 - 6CAP C93 185 3.968 4.176 0.462 - 6CAP O10 186 3.764 4.157 0.299 - 6CAP C94 187 3.748 4.022 0.305 - 6CAP O11 188 3.835 3.938 0.318 - 6CAP H80 189 4.068 4.258 0.204 - 6CAP H81 190 3.928 4.210 0.111 - 6CAP H82 191 4.021 4.082 0.202 - 6CAP H83 192 3.798 4.385 0.414 - 6CAP H84 193 3.816 4.398 0.238 - 6CAP H85 194 3.955 4.423 0.351 - 6CAP H86 195 3.986 4.068 0.462 - 6CAP H87 196 4.059 4.230 0.488 - 6CAP H88 197 3.895 4.193 0.542 - 4.32448 4.32448 4.32448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36600.0 - 197 - 1TET C1 1 3.698 2.575 0.496 - 1TET O1 2 3.604 2.508 0.448 - 1TET C2 3 3.809 2.616 0.411 - 1TET C3 4 3.813 2.568 0.280 - 1TET C4 5 3.912 2.619 0.193 - 1TET C5 6 4.021 2.696 0.235 - 1TET C6 7 4.131 2.732 0.142 - 1TET C7 8 4.183 2.862 0.124 - 1TET C8 9 4.281 2.882 0.027 - 1TET C9 10 4.340 2.780 -0.041 - 1TET O2 11 4.446 2.816 -0.121 - 1TET C10 12 4.490 2.729 -0.223 - 1TET C11 13 4.291 2.651 -0.026 - 1TET C12 14 4.186 2.630 0.061 - 1TET C13 15 4.129 2.983 0.195 - 1TET C14 16 4.219 3.073 0.252 - 1TET C15 17 4.180 3.198 0.289 - 1TET C16 18 4.046 3.239 0.280 - 1TET C17 19 3.951 3.146 0.241 - 1TET C18 20 3.994 3.018 0.186 - 1TET C19 21 3.807 3.192 0.221 - 1TET N1 22 3.808 3.267 0.096 - 1TET C20 23 3.749 3.270 0.335 - 1TET C21 24 4.021 2.741 0.373 - 1TET C22 25 3.911 2.706 0.456 - 1TET H1 26 3.738 2.503 0.238 - 1TET H2 27 3.907 2.578 0.093 - 1TET H3 28 4.313 2.985 0.015 - 1TET H4 29 4.543 2.647 -0.173 - 1TET H5 30 4.557 2.794 -0.280 - 1TET H6 31 4.410 2.694 -0.289 - 1TET H7 32 4.341 2.574 -0.083 - 1TET H8 33 4.150 2.528 0.073 - 1TET H9 34 4.320 3.037 0.265 - 1TET H10 35 4.250 3.265 0.337 - 1TET H11 36 4.017 3.336 0.317 - 1TET H12 37 3.925 2.947 0.140 - 1TET H13 38 3.751 3.099 0.215 - 1TET H14 39 3.845 3.361 0.101 - 1TET H15 40 3.652 3.305 0.299 - 1TET H16 41 3.807 3.357 0.369 - 1TET H17 42 3.730 3.201 0.417 - 1TET H18 43 4.108 2.799 0.406 - 1TET H19 44 3.897 2.740 0.558 - 2TET C23 45 3.723 3.238 -0.011 - 2TET O3 46 3.641 3.146 0.007 - 2TET C24 47 3.715 3.309 -0.138 - 2TET C25 48 3.829 3.359 -0.192 - 2TET C26 49 3.827 3.444 -0.307 - 2TET C27 50 3.700 3.455 -0.376 - 2TET C28 51 3.685 3.536 -0.497 - 2TET C29 52 3.781 3.538 -0.601 - 2TET C30 53 3.759 3.618 -0.716 - 2TET C31 54 3.641 3.698 -0.732 - 2TET O4 55 3.618 3.785 -0.833 - 2TET C32 56 3.663 3.754 -0.965 - 2TET C33 57 3.551 3.695 -0.626 - 2TET C34 58 3.575 3.621 -0.510 - 2TET C35 59 3.907 3.466 -0.605 - 2TET C36 60 3.912 3.319 -0.593 - 2TET C37 61 4.031 3.258 -0.585 - 2TET C38 62 4.152 3.321 -0.605 - 2TET C39 63 4.155 3.461 -0.629 - 2TET C40 64 4.033 3.532 -0.620 - 2TET C41 65 4.283 3.543 -0.642 - 2TET N2 66 4.305 3.625 -0.525 - 2TET C42 67 4.287 3.643 -0.755 - 2TET C43 68 3.593 3.389 -0.330 - 2TET C44 69 3.596 3.317 -0.212 - 2TET H20 70 3.924 3.351 -0.140 - 2TET H21 71 3.914 3.495 -0.346 - 2TET H22 72 3.835 3.614 -0.794 - 2TET H23 73 3.636 3.840 -1.026 - 2TET H24 74 3.606 3.671 -1.009 - 2TET H25 75 3.771 3.738 -0.978 - 2TET H26 76 3.460 3.754 -0.619 - 2TET H27 77 3.501 3.626 -0.431 - 2TET H28 78 3.824 3.258 -0.578 - 2TET H29 79 4.023 3.151 -0.565 - 2TET H30 80 4.240 3.259 -0.613 - 2TET H31 81 4.028 3.640 -0.616 - 2TET H32 82 4.372 3.479 -0.651 - 2TET H33 83 4.222 3.671 -0.487 - 2TET H34 84 4.282 3.593 -0.852 - 2TET H35 85 4.381 3.699 -0.751 - 2TET H36 86 4.208 3.719 -0.744 - 2TET H37 87 3.509 3.386 -0.398 - 2TET H38 88 3.512 3.260 -0.174 - 3TET C45 89 4.426 3.672 -0.473 - 3TET O5 90 4.523 3.643 -0.539 - 3TET C46 91 4.428 3.762 -0.349 - 3TET C47 92 4.311 3.768 -0.266 - 3TET C48 93 4.311 3.849 -0.152 - 3TET C49 94 4.419 3.934 -0.127 - 3TET C50 95 4.408 4.031 -0.014 - 3TET C51 96 4.354 4.008 0.115 - 3TET C52 97 4.324 4.127 0.193 - 3TET C53 98 4.351 4.255 0.152 - 3TET O6 99 4.325 4.356 0.239 - 3TET C54 100 4.303 4.490 0.189 - 3TET C55 101 4.404 4.274 0.022 - 3TET C56 102 4.436 4.164 -0.058 - 3TET C57 103 4.317 3.877 0.167 - 3TET C58 104 4.403 3.762 0.150 - 3TET C59 105 4.367 3.638 0.199 - 3TET C60 106 4.239 3.623 0.250 - 3TET C61 107 4.148 3.728 0.254 - 3TET C62 108 4.186 3.857 0.217 - 3TET C63 109 4.007 3.695 0.312 - 3TET N3 110 3.895 3.754 0.245 - 3TET C64 111 3.987 3.754 0.449 - 3TET C65 112 4.530 3.929 -0.215 - 3TET C66 113 4.541 3.839 -0.317 - 3TET H39 114 4.218 3.715 -0.288 - 3TET H40 115 4.226 3.853 -0.085 - 3TET H41 116 4.284 4.112 0.293 - 3TET H42 117 4.251 4.478 0.093 - 3TET H43 118 4.400 4.540 0.181 - 3TET H44 119 4.248 4.557 0.255 - 3TET H45 120 4.425 4.372 -0.020 - 3TET H46 121 4.469 4.183 -0.160 - 3TET H47 122 4.493 3.773 0.091 - 3TET H48 123 4.444 3.561 0.194 - 3TET H49 124 4.191 3.531 0.285 - 3TET H50 125 4.113 3.938 0.222 - 3TET H51 126 4.005 3.586 0.324 - 3TET H52 127 3.868 3.851 0.261 - 3TET H53 128 3.886 3.733 0.484 - 3TET H54 129 3.997 3.863 0.451 - 3TET H55 130 4.060 3.709 0.517 - 3TET H56 131 4.605 4.000 -0.182 - 3TET H57 132 4.633 3.833 -0.373 - 4TET C67 133 3.805 3.676 0.175 - 4TET O7 134 3.827 3.559 0.179 - 4TET C68 135 3.703 3.740 0.095 - 4TET C69 136 3.596 3.661 0.049 - 4TET C70 137 3.497 3.723 -0.023 - 4TET C71 138 3.503 3.859 -0.061 - 4TET C72 139 3.399 3.925 -0.144 - 4TET C73 140 3.362 4.063 -0.135 - 4TET C74 141 3.270 4.112 -0.222 - 4TET C75 142 3.215 4.039 -0.329 - 4TET O8 143 3.126 4.100 -0.411 - 4TET C76 144 3.038 4.030 -0.496 - 4TET C77 145 3.258 3.902 -0.346 - 4TET C78 146 3.346 3.851 -0.254 - 4TET C79 147 3.412 4.154 -0.028 - 4TET C80 148 3.461 4.282 -0.060 - 4TET C81 149 3.509 4.372 0.035 - 4TET C82 150 3.514 4.334 0.172 - 4TET C83 151 3.459 4.203 0.211 - 4TET C84 152 3.410 4.117 0.112 - 4TET C85 153 3.468 4.160 0.355 - 4TET N4 154 3.578 4.069 0.375 - 4TET C86 155 3.346 4.093 0.410 - 4TET C87 156 3.611 3.934 -0.024 - 4TET C88 157 3.710 3.880 0.057 - 4TET H58 158 3.597 3.554 0.068 - 4TET H59 159 3.415 3.661 -0.060 - 4TET H60 160 3.234 4.214 -0.217 - 4TET H61 161 2.979 3.954 -0.444 - 4TET H62 162 3.090 3.986 -0.583 - 4TET H63 163 2.962 4.095 -0.539 - 4TET H64 164 3.218 3.833 -0.418 - 4TET H65 165 3.382 3.749 -0.271 - 4TET H66 166 3.468 4.311 -0.165 - 4TET H67 167 3.558 4.461 -0.005 - 4TET H68 168 3.561 4.399 0.245 - 4TET H69 169 3.363 4.025 0.143 - 4TET H70 170 3.480 4.249 0.420 - 4TET H71 171 3.561 3.975 0.338 - 4TET H72 172 3.268 4.169 0.406 - 4TET H73 173 3.359 4.052 0.510 - 4TET H74 174 3.318 4.007 0.349 - 4TET H75 175 3.627 4.035 -0.060 - 4TET H76 176 3.799 3.933 0.090 - 5CAP C89 177 3.590 2.586 0.709 - 5CAP O9 178 3.694 2.625 0.621 - 5CAP H77 179 3.494 2.611 0.663 - 5CAP H78 180 3.589 2.623 0.811 - 5CAP H79 181 3.602 2.478 0.724 - 6CAP C90 182 3.893 4.262 0.199 - 6CAP C91 183 3.865 4.281 0.348 - 6CAP C92 184 3.852 4.433 0.390 - 6CAP C93 185 3.982 4.225 0.432 - 6CAP O10 186 3.745 4.222 0.390 - 6CAP C94 187 3.710 4.094 0.365 - 6CAP O11 188 3.777 3.998 0.333 - 6CAP H80 189 3.814 4.309 0.139 - 6CAP H81 190 3.901 4.156 0.174 - 6CAP H82 191 3.989 4.306 0.173 - 6CAP H83 192 3.824 4.430 0.496 - 6CAP H84 193 3.780 4.485 0.325 - 6CAP H85 194 3.948 4.484 0.382 - 6CAP H86 195 4.008 4.125 0.395 - 6CAP H87 196 4.075 4.281 0.418 - 6CAP H88 197 3.956 4.208 0.537 - 4.32896 4.32896 4.32896 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 37600.0 - 197 - 1TET C1 1 4.454 3.011 0.630 - 1TET O1 2 4.393 3.085 0.713 - 1TET C2 3 4.378 2.939 0.528 - 1TET C3 4 4.238 2.950 0.516 - 1TET C4 5 4.164 2.862 0.423 - 1TET C5 6 4.235 2.780 0.339 - 1TET C6 7 4.159 2.703 0.240 - 1TET C7 8 4.057 2.756 0.154 - 1TET C8 9 3.987 2.670 0.075 - 1TET C9 10 4.001 2.533 0.072 - 1TET O2 11 3.918 2.462 -0.015 - 1TET C10 12 3.935 2.321 -0.018 - 1TET C11 13 4.105 2.478 0.155 - 1TET C12 14 4.181 2.565 0.237 - 1TET C13 15 4.028 2.897 0.150 - 1TET C14 16 4.127 2.996 0.145 - 1TET C15 17 4.103 3.134 0.139 - 1TET C16 18 3.961 3.171 0.136 - 1TET C17 19 3.859 3.074 0.142 - 1TET C18 20 3.892 2.938 0.156 - 1TET C19 21 3.714 3.118 0.149 - 1TET N1 22 3.677 3.200 0.034 - 1TET C20 23 3.684 3.213 0.266 - 1TET C21 24 4.375 2.780 0.339 - 1TET C22 25 4.441 2.849 0.437 - 1TET H1 26 4.197 3.026 0.582 - 1TET H2 27 4.056 2.869 0.419 - 1TET H3 28 3.911 2.712 0.009 - 1TET H4 29 3.856 2.273 -0.078 - 1TET H5 30 3.914 2.278 0.080 - 1TET H6 31 4.032 2.288 -0.054 - 1TET H7 32 4.142 2.377 0.144 - 1TET H8 33 4.258 2.521 0.300 - 1TET H9 34 4.233 2.970 0.135 - 1TET H10 35 4.181 3.204 0.115 - 1TET H11 36 3.934 3.274 0.122 - 1TET H12 37 3.816 2.861 0.173 - 1TET H13 38 3.647 3.033 0.165 - 1TET H14 39 3.733 3.284 0.027 - 1TET H15 40 3.727 3.171 0.357 - 1TET H16 41 3.577 3.231 0.268 - 1TET H17 42 3.733 3.309 0.250 - 1TET H18 43 4.434 2.722 0.269 - 1TET H19 44 4.550 2.840 0.438 - 2TET C23 45 3.651 3.137 -0.093 - 2TET O3 46 3.619 3.016 -0.096 - 2TET C24 47 3.646 3.224 -0.210 - 2TET C25 48 3.731 3.331 -0.227 - 2TET C26 49 3.726 3.415 -0.339 - 2TET C27 50 3.626 3.399 -0.438 - 2TET C28 51 3.616 3.496 -0.550 - 2TET C29 52 3.725 3.558 -0.622 - 2TET C30 53 3.688 3.648 -0.722 - 2TET C31 54 3.561 3.683 -0.761 - 2TET O4 55 3.550 3.758 -0.872 - 2TET C32 56 3.430 3.832 -0.874 - 2TET C33 57 3.458 3.621 -0.691 - 2TET C34 58 3.484 3.535 -0.583 - 2TET C35 59 3.870 3.527 -0.604 - 2TET C36 60 3.917 3.396 -0.600 - 2TET C37 61 4.053 3.372 -0.588 - 2TET C38 62 4.144 3.472 -0.595 - 2TET C39 63 4.108 3.607 -0.601 - 2TET C40 64 3.964 3.633 -0.604 - 2TET C41 65 4.203 3.722 -0.598 - 2TET N2 66 4.179 3.800 -0.478 - 2TET C42 67 4.183 3.819 -0.719 - 2TET C43 68 3.538 3.290 -0.418 - 2TET C44 69 3.549 3.205 -0.310 - 2TET H20 70 3.808 3.357 -0.154 - 2TET H21 71 3.804 3.488 -0.356 - 2TET H22 72 3.768 3.694 -0.778 - 2TET H23 73 3.448 3.918 -0.939 - 2TET H24 74 3.409 3.879 -0.777 - 2TET H25 75 3.352 3.764 -0.909 - 2TET H26 76 3.358 3.636 -0.729 - 2TET H27 77 3.400 3.490 -0.530 - 2TET H28 78 3.846 3.314 -0.609 - 2TET H29 79 4.088 3.269 -0.585 - 2TET H30 80 4.245 3.432 -0.600 - 2TET H31 81 3.936 3.737 -0.599 - 2TET H32 82 4.303 3.675 -0.603 - 2TET H33 83 4.086 3.838 -0.457 - 2TET H34 84 4.239 3.910 -0.699 - 2TET H35 85 4.076 3.837 -0.733 - 2TET H36 86 4.233 3.771 -0.804 - 2TET H37 87 3.469 3.272 -0.500 - 2TET H38 88 3.484 3.119 -0.302 - 3TET C45 89 4.278 3.861 -0.402 - 3TET O5 90 4.395 3.864 -0.442 - 3TET C46 91 4.253 3.930 -0.273 - 3TET C47 92 4.135 3.914 -0.194 - 3TET C48 93 4.129 3.963 -0.062 - 3TET C49 94 4.242 4.016 -0.004 - 3TET C50 95 4.237 4.062 0.143 - 3TET C51 96 4.210 3.968 0.245 - 3TET C52 97 4.206 4.012 0.378 - 3TET C53 98 4.231 4.145 0.418 - 3TET O6 99 4.246 4.175 0.553 - 3TET C54 100 4.220 4.314 0.592 - 3TET C55 101 4.240 4.244 0.311 - 3TET C56 102 4.240 4.199 0.179 - 3TET C57 103 4.182 3.832 0.222 - 3TET C58 104 4.282 3.749 0.171 - 3TET C59 105 4.249 3.612 0.143 - 3TET C60 106 4.127 3.560 0.183 - 3TET C61 107 4.033 3.642 0.248 - 3TET C62 108 4.064 3.779 0.266 - 3TET C63 109 3.902 3.580 0.294 - 3TET N3 110 3.793 3.648 0.222 - 3TET C64 111 3.877 3.604 0.442 - 3TET C65 112 4.354 4.045 -0.084 - 3TET C66 113 4.365 4.002 -0.213 - 3TET H39 114 4.052 3.861 -0.241 - 3TET H40 115 4.043 3.944 0.001 - 3TET H41 116 4.193 3.938 0.458 - 3TET H42 117 4.235 4.319 0.700 - 3TET H43 118 4.119 4.346 0.564 - 3TET H44 119 4.298 4.375 0.546 - 3TET H45 120 4.258 4.349 0.333 - 3TET H46 121 4.254 4.269 0.098 - 3TET H47 122 4.376 3.792 0.136 - 3TET H48 123 4.329 3.557 0.096 - 3TET H49 124 4.101 3.461 0.148 - 3TET H50 125 3.999 3.839 0.328 - 3TET H51 126 3.899 3.471 0.281 - 3TET H52 127 3.773 3.747 0.241 - 3TET H53 128 3.870 3.712 0.465 - 3TET H54 129 3.954 3.565 0.510 - 3TET H55 130 3.785 3.553 0.470 - 3TET H56 131 4.438 4.087 -0.029 - 3TET H57 132 4.453 4.024 -0.272 - 4TET C67 133 3.758 3.603 0.102 - 4TET O7 134 3.768 3.484 0.060 - 4TET C68 135 3.706 3.703 0.000 - 4TET C69 136 3.620 3.658 -0.104 - 4TET C70 137 3.590 3.750 -0.200 - 4TET C71 138 3.640 3.883 -0.198 - 4TET C72 139 3.601 3.969 -0.304 - 4TET C73 140 3.541 4.093 -0.290 - 4TET C74 141 3.516 4.168 -0.408 - 4TET C75 142 3.541 4.123 -0.537 - 4TET O8 143 3.502 4.204 -0.638 - 4TET C76 144 3.577 4.185 -0.757 - 4TET C77 145 3.601 4.001 -0.548 - 4TET C78 146 3.635 3.929 -0.433 - 4TET C79 147 3.515 4.157 -0.153 - 4TET C80 148 3.545 4.290 -0.132 - 4TET C81 149 3.527 4.346 -0.006 - 4TET C82 150 3.478 4.273 0.104 - 4TET C83 151 3.452 4.138 0.084 - 4TET C84 152 3.468 4.082 -0.043 - 4TET C85 153 3.408 4.054 0.212 - 4TET N4 154 3.523 3.964 0.234 - 4TET C86 155 3.276 3.975 0.185 - 4TET C87 156 3.737 3.925 -0.101 - 4TET C88 157 3.766 3.831 -0.002 - 4TET H58 158 3.577 3.560 -0.114 - 4TET H59 159 3.517 3.721 -0.276 - 4TET H60 160 3.482 4.271 -0.399 - 4TET H61 161 3.686 4.187 -0.743 - 4TET H62 162 3.555 4.266 -0.828 - 4TET H63 163 3.549 4.093 -0.809 - 4TET H64 164 3.625 3.956 -0.644 - 4TET H65 165 3.683 3.834 -0.453 - 4TET H66 166 3.588 4.348 -0.214 - 4TET H67 167 3.552 4.452 -0.000 - 4TET H68 168 3.482 4.317 0.203 - 4TET H69 169 3.455 3.977 -0.067 - 4TET H70 170 3.387 4.123 0.293 - 4TET H71 171 3.528 3.890 0.165 - 4TET H72 172 3.246 3.935 0.283 - 4TET H73 173 3.310 3.894 0.121 - 4TET H74 174 3.202 4.036 0.135 - 4TET H75 175 3.780 4.024 -0.104 - 4TET H76 176 3.840 3.860 0.072 - 5CAP C89 177 4.654 3.079 0.715 - 5CAP O9 178 4.588 3.007 0.614 - 5CAP H77 179 4.763 3.075 0.707 - 5CAP H78 180 4.621 3.056 0.817 - 5CAP H79 181 4.626 3.183 0.696 - 6CAP C90 182 3.872 4.187 0.236 - 6CAP C91 183 3.788 4.182 0.363 - 6CAP C92 184 3.769 4.322 0.415 - 6CAP C93 185 3.861 4.109 0.477 - 6CAP O10 186 3.658 4.120 0.337 - 6CAP C94 187 3.640 3.998 0.289 - 6CAP O11 188 3.720 3.907 0.283 - 6CAP H80 189 3.825 4.251 0.161 - 6CAP H81 190 3.891 4.090 0.190 - 6CAP H82 191 3.972 4.225 0.260 - 6CAP H83 192 3.705 4.323 0.503 - 6CAP H84 193 3.712 4.376 0.340 - 6CAP H85 194 3.858 4.379 0.444 - 6CAP H86 195 3.797 4.082 0.561 - 6CAP H87 196 3.913 4.017 0.447 - 6CAP H88 197 3.948 4.166 0.512 - 4.31595 4.31595 4.31595 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38000.0 - 197 - 1TET C1 1 4.278 2.895 0.722 - 1TET O1 2 4.249 3.015 0.744 - 1TET C2 3 4.219 2.830 0.611 - 1TET C3 4 4.104 2.888 0.551 - 1TET C4 5 4.043 2.834 0.433 - 1TET C5 6 4.110 2.723 0.379 - 1TET C6 7 4.053 2.661 0.254 - 1TET C7 8 4.004 2.746 0.150 - 1TET C8 9 3.945 2.680 0.038 - 1TET C9 10 3.943 2.544 0.021 - 1TET O2 11 3.882 2.501 -0.095 - 1TET C10 12 3.812 2.378 -0.075 - 1TET C11 13 3.993 2.466 0.130 - 1TET C12 14 4.043 2.524 0.241 - 1TET C13 15 4.012 2.894 0.139 - 1TET C14 16 4.133 2.958 0.153 - 1TET C15 17 4.135 3.098 0.148 - 1TET C16 18 4.015 3.177 0.146 - 1TET C17 19 3.896 3.114 0.117 - 1TET C18 20 3.896 2.970 0.113 - 1TET C19 21 3.765 3.193 0.100 - 1TET N1 22 3.772 3.273 -0.020 - 1TET C20 23 3.736 3.278 0.225 - 1TET C21 24 4.221 2.666 0.439 - 1TET C22 25 4.275 2.717 0.556 - 1TET H1 26 4.068 2.982 0.593 - 1TET H2 27 3.952 2.883 0.401 - 1TET H3 28 3.910 2.737 -0.047 - 1TET H4 29 3.880 2.295 -0.057 - 1TET H5 30 3.756 2.344 -0.164 - 1TET H6 31 3.742 2.378 0.009 - 1TET H7 32 4.001 2.359 0.131 - 1TET H8 33 4.079 2.456 0.318 - 1TET H9 34 4.223 2.897 0.152 - 1TET H10 35 4.231 3.149 0.155 - 1TET H11 36 4.035 3.285 0.147 - 1TET H12 37 3.799 2.920 0.116 - 1TET H13 38 3.689 3.116 0.087 - 1TET H14 39 3.818 3.364 -0.007 - 1TET H15 40 3.646 3.333 0.197 - 1TET H16 41 3.815 3.354 0.231 - 1TET H17 42 3.729 3.221 0.318 - 1TET H18 43 4.267 2.579 0.392 - 1TET H19 44 4.367 2.672 0.592 - 2TET C23 45 3.723 3.238 -0.146 - 2TET O3 46 3.690 3.117 -0.157 - 2TET C24 47 3.710 3.328 -0.254 - 2TET C25 48 3.776 3.449 -0.261 - 2TET C26 49 3.773 3.526 -0.378 - 2TET C27 50 3.693 3.488 -0.485 - 2TET C28 51 3.691 3.565 -0.608 - 2TET C29 52 3.804 3.591 -0.687 - 2TET C30 53 3.788 3.678 -0.798 - 2TET C31 54 3.662 3.722 -0.840 - 2TET O4 55 3.640 3.791 -0.957 - 2TET C32 56 3.727 3.763 -1.070 - 2TET C33 57 3.547 3.691 -0.765 - 2TET C34 58 3.564 3.613 -0.648 - 2TET C35 59 3.947 3.550 -0.657 - 2TET C36 60 3.976 3.421 -0.605 - 2TET C37 61 4.108 3.385 -0.573 - 2TET C38 62 4.213 3.483 -0.588 - 2TET C39 63 4.185 3.610 -0.640 - 2TET C40 64 4.056 3.640 -0.676 - 2TET C41 65 4.303 3.710 -0.652 - 2TET N2 66 4.302 3.785 -0.526 - 2TET C42 67 4.285 3.803 -0.774 - 2TET C43 68 3.623 3.368 -0.479 - 2TET C44 69 3.632 3.289 -0.367 - 2TET H20 70 3.828 3.484 -0.173 - 2TET H21 71 3.818 3.626 -0.378 - 2TET H22 72 3.873 3.684 -0.864 - 2TET H23 73 3.660 3.769 -1.156 - 2TET H24 74 3.769 3.662 -1.065 - 2TET H25 75 3.808 3.839 -1.072 - 2TET H26 76 3.456 3.731 -0.809 - 2TET H27 77 3.472 3.600 -0.590 - 2TET H28 78 3.898 3.346 -0.595 - 2TET H29 79 4.123 3.284 -0.539 - 2TET H30 80 4.308 3.449 -0.549 - 2TET H31 81 4.030 3.737 -0.720 - 2TET H32 82 4.400 3.660 -0.660 - 2TET H33 83 4.216 3.781 -0.472 - 2TET H34 84 4.360 3.882 -0.780 - 2TET H35 85 4.187 3.850 -0.771 - 2TET H36 86 4.303 3.751 -0.869 - 2TET H37 87 3.553 3.350 -0.558 - 2TET H38 88 3.581 3.193 -0.376 - 3TET C45 89 4.410 3.861 -0.473 - 3TET O5 90 4.521 3.855 -0.527 - 3TET C46 91 4.391 3.937 -0.347 - 3TET C47 92 4.267 3.940 -0.279 - 3TET C48 93 4.259 4.006 -0.159 - 3TET C49 94 4.367 4.075 -0.100 - 3TET C50 95 4.360 4.139 0.034 - 3TET C51 96 4.321 4.073 0.154 - 3TET C52 97 4.322 4.144 0.273 - 3TET C53 98 4.338 4.287 0.275 - 3TET O6 99 4.331 4.372 0.379 - 3TET C54 100 4.287 4.314 0.502 - 3TET C55 101 4.365 4.353 0.152 - 3TET C56 102 4.373 4.281 0.036 - 3TET C57 103 4.300 3.923 0.162 - 3TET C58 104 4.405 3.836 0.133 - 3TET C59 105 4.387 3.694 0.140 - 3TET C60 106 4.263 3.643 0.179 - 3TET C61 107 4.160 3.729 0.219 - 3TET C62 108 4.184 3.872 0.213 - 3TET C63 109 4.023 3.673 0.253 - 3TET N3 110 3.918 3.737 0.168 - 3TET C64 111 3.994 3.703 0.399 - 3TET C65 112 4.489 4.087 -0.176 - 3TET C66 113 4.494 4.011 -0.294 - 3TET H39 114 4.171 3.905 -0.317 - 3TET H40 115 4.162 3.997 -0.114 - 3TET H41 116 4.305 4.086 0.363 - 3TET H42 117 4.183 4.279 0.494 - 3TET H43 118 4.292 4.389 0.581 - 3TET H44 119 4.346 4.227 0.533 - 3TET H45 120 4.363 4.462 0.159 - 3TET H46 121 4.388 4.331 -0.059 - 3TET H47 122 4.498 3.880 0.095 - 3TET H48 123 4.469 3.634 0.104 - 3TET H49 124 4.239 3.537 0.178 - 3TET H50 125 4.106 3.935 0.255 - 3TET H51 126 4.032 3.565 0.237 - 3TET H52 127 3.895 3.835 0.186 - 3TET H53 128 4.019 3.807 0.423 - 3TET H54 129 4.056 3.642 0.466 - 3TET H55 130 3.890 3.682 0.425 - 3TET H56 131 4.582 4.134 -0.145 - 3TET H57 132 4.590 4.021 -0.347 - 4TET C67 133 3.846 3.664 0.079 - 4TET O7 134 3.874 3.547 0.057 - 4TET C68 135 3.738 3.721 0.005 - 4TET C69 136 3.633 3.641 -0.050 - 4TET C70 137 3.532 3.693 -0.129 - 4TET C71 138 3.532 3.829 -0.156 - 4TET C72 139 3.429 3.880 -0.247 - 4TET C73 140 3.364 4.000 -0.223 - 4TET C74 141 3.258 4.033 -0.309 - 4TET C75 142 3.224 3.956 -0.415 - 4TET O8 143 3.112 3.991 -0.490 - 4TET C76 144 3.063 3.901 -0.588 - 4TET C77 145 3.313 3.850 -0.457 - 4TET C78 146 3.410 3.808 -0.368 - 4TET C79 147 3.379 4.091 -0.106 - 4TET C80 148 3.411 4.224 -0.131 - 4TET C81 149 3.437 4.313 -0.023 - 4TET C82 150 3.437 4.258 0.104 - 4TET C83 151 3.423 4.121 0.137 - 4TET C84 152 3.388 4.039 0.026 - 4TET C85 153 3.423 4.075 0.278 - 4TET N4 154 3.543 3.986 0.284 - 4TET C86 155 3.298 3.992 0.303 - 4TET C87 156 3.642 3.912 -0.115 - 4TET C88 157 3.738 3.860 -0.022 - 4TET H58 158 3.639 3.535 -0.028 - 4TET H59 159 3.452 3.633 -0.171 - 4TET H60 160 3.193 4.118 -0.288 - 4TET H61 161 3.034 3.801 -0.556 - 4TET H62 162 3.135 3.892 -0.670 - 4TET H63 163 2.972 3.937 -0.638 - 4TET H64 164 3.294 3.799 -0.550 - 4TET H65 165 3.470 3.722 -0.400 - 4TET H66 166 3.411 4.256 -0.235 - 4TET H67 167 3.463 4.416 -0.045 - 4TET H68 168 3.459 4.320 0.190 - 4TET H69 169 3.387 3.931 0.039 - 4TET H70 170 3.421 4.160 0.347 - 4TET H71 171 3.550 3.912 0.214 - 4TET H72 172 3.301 3.902 0.240 - 4TET H73 173 3.210 4.052 0.280 - 4TET H74 174 3.298 3.964 0.409 - 4TET H75 175 3.642 4.012 -0.157 - 4TET H76 176 3.818 3.927 0.004 - 5CAP C89 177 4.440 2.912 0.891 - 5CAP O9 178 4.376 2.833 0.792 - 5CAP H77 179 4.510 2.982 0.845 - 5CAP H78 180 4.499 2.840 0.950 - 5CAP H79 181 4.373 2.956 0.964 - 6CAP C90 182 3.903 4.185 0.455 - 6CAP C91 183 3.764 4.175 0.523 - 6CAP C92 184 3.721 4.306 0.585 - 6CAP C93 185 3.773 4.066 0.628 - 6CAP O10 186 3.661 4.137 0.429 - 6CAP C94 187 3.655 4.015 0.358 - 6CAP O11 188 3.745 3.936 0.340 - 6CAP H80 189 3.979 4.229 0.520 - 6CAP H81 190 3.891 4.240 0.360 - 6CAP H82 191 3.942 4.087 0.427 - 6CAP H83 192 3.689 4.378 0.510 - 6CAP H84 193 3.798 4.347 0.651 - 6CAP H85 194 3.635 4.283 0.649 - 6CAP H86 195 3.815 3.979 0.576 - 6CAP H87 196 3.844 4.092 0.706 - 6CAP H88 197 3.675 4.045 0.671 - 4.32468 4.32468 4.32468 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38400.0 - 197 - 1TET C1 1 4.399 2.755 0.698 - 1TET O1 2 4.350 2.842 0.773 - 1TET C2 3 4.323 2.724 0.572 - 1TET C3 4 4.193 2.781 0.551 - 1TET C4 5 4.113 2.747 0.447 - 1TET C5 6 4.158 2.663 0.346 - 1TET C6 7 4.071 2.625 0.236 - 1TET C7 8 3.991 2.713 0.162 - 1TET C8 9 3.896 2.661 0.075 - 1TET C9 10 3.894 2.527 0.044 - 1TET O2 11 3.796 2.489 -0.040 - 1TET C10 12 3.785 2.351 -0.075 - 1TET C11 13 3.979 2.439 0.113 - 1TET C12 14 4.067 2.491 0.211 - 1TET C13 15 3.994 2.866 0.180 - 1TET C14 16 4.123 2.930 0.167 - 1TET C15 17 4.139 3.066 0.188 - 1TET C16 18 4.027 3.147 0.202 - 1TET C17 19 3.897 3.090 0.204 - 1TET C18 20 3.882 2.948 0.191 - 1TET C19 21 3.775 3.173 0.205 - 1TET N1 22 3.764 3.243 0.083 - 1TET C20 23 3.771 3.268 0.320 - 1TET C21 24 4.286 2.610 0.358 - 1TET C22 25 4.370 2.639 0.471 - 1TET H1 26 4.146 2.851 0.620 - 1TET H2 27 4.012 2.786 0.442 - 1TET H3 28 3.838 2.732 0.017 - 1TET H4 29 3.728 2.336 -0.167 - 1TET H5 30 3.751 2.286 0.006 - 1TET H6 31 3.883 2.318 -0.112 - 1TET H7 32 3.974 2.332 0.100 - 1TET H8 33 4.129 2.422 0.267 - 1TET H9 34 4.208 2.867 0.143 - 1TET H10 35 4.241 3.107 0.185 - 1TET H11 36 4.033 3.255 0.211 - 1TET H12 37 3.785 2.901 0.202 - 1TET H13 38 3.688 3.108 0.219 - 1TET H14 39 3.788 3.342 0.081 - 1TET H15 40 3.857 3.336 0.322 - 1TET H16 41 3.780 3.212 0.413 - 1TET H17 42 3.674 3.318 0.319 - 1TET H18 43 4.326 2.548 0.279 - 1TET H19 44 4.468 2.592 0.480 - 2TET C23 45 3.719 3.183 -0.034 - 2TET O3 46 3.677 3.074 -0.024 - 2TET C24 47 3.720 3.265 -0.164 - 2TET C25 48 3.787 3.392 -0.178 - 2TET C26 49 3.774 3.472 -0.293 - 2TET C27 50 3.699 3.437 -0.398 - 2TET C28 51 3.672 3.510 -0.519 - 2TET C29 52 3.779 3.558 -0.599 - 2TET C30 53 3.746 3.623 -0.717 - 2TET C31 54 3.616 3.648 -0.756 - 2TET O4 55 3.578 3.706 -0.875 - 2TET C32 56 3.666 3.691 -0.987 - 2TET C33 57 3.513 3.605 -0.675 - 2TET C34 58 3.540 3.533 -0.564 - 2TET C35 59 3.922 3.538 -0.585 - 2TET C36 60 3.987 3.418 -0.558 - 2TET C37 61 4.125 3.404 -0.542 - 2TET C38 62 4.205 3.516 -0.562 - 2TET C39 63 4.147 3.640 -0.588 - 2TET C40 64 4.007 3.649 -0.595 - 2TET C41 65 4.235 3.760 -0.609 - 2TET N2 66 4.224 3.845 -0.490 - 2TET C42 67 4.204 3.844 -0.734 - 2TET C43 68 3.636 3.315 -0.388 - 2TET C44 69 3.641 3.228 -0.275 - 2TET H20 70 3.859 3.412 -0.099 - 2TET H21 71 3.821 3.569 -0.295 - 2TET H22 72 3.830 3.653 -0.780 - 2TET H23 73 3.618 3.707 -1.084 - 2TET H24 74 3.706 3.590 -0.982 - 2TET H25 75 3.749 3.760 -0.980 - 2TET H26 76 3.409 3.618 -0.704 - 2TET H27 77 3.467 3.488 -0.498 - 2TET H28 78 3.924 3.330 -0.550 - 2TET H29 79 4.175 3.308 -0.523 - 2TET H30 80 4.312 3.509 -0.548 - 2TET H31 81 3.973 3.749 -0.619 - 2TET H32 82 4.339 3.729 -0.625 - 2TET H33 83 4.139 3.834 -0.434 - 2TET H34 84 4.288 3.910 -0.756 - 2TET H35 85 4.117 3.906 -0.712 - 2TET H36 86 4.178 3.776 -0.816 - 2TET H37 87 3.566 3.276 -0.461 - 2TET H38 88 3.581 3.139 -0.289 - 3TET C45 89 4.313 3.931 -0.445 - 3TET O5 90 4.419 3.936 -0.501 - 3TET C46 91 4.301 3.986 -0.312 - 3TET C47 92 4.194 3.951 -0.228 - 3TET C48 93 4.181 4.002 -0.097 - 3TET C49 94 4.284 4.081 -0.046 - 3TET C50 95 4.270 4.138 0.089 - 3TET C51 96 4.245 4.057 0.204 - 3TET C52 97 4.237 4.128 0.327 - 3TET C53 98 4.250 4.268 0.337 - 3TET O6 99 4.249 4.338 0.457 - 3TET C54 100 4.263 4.263 0.579 - 3TET C55 101 4.262 4.346 0.221 - 3TET C56 102 4.267 4.279 0.100 - 3TET C57 103 4.237 3.914 0.198 - 3TET C58 104 4.347 3.834 0.158 - 3TET C59 105 4.330 3.696 0.157 - 3TET C60 106 4.210 3.629 0.191 - 3TET C61 107 4.103 3.708 0.233 - 3TET C62 108 4.120 3.848 0.242 - 3TET C63 109 3.963 3.652 0.284 - 3TET N3 110 3.864 3.711 0.197 - 3TET C64 111 3.926 3.689 0.428 - 3TET C65 112 4.391 4.119 -0.120 - 3TET C66 113 4.399 4.072 -0.253 - 3TET H39 114 4.116 3.884 -0.261 - 3TET H40 115 4.096 3.980 -0.034 - 3TET H41 116 4.236 4.078 0.423 - 3TET H42 117 4.365 4.222 0.583 - 3TET H43 118 4.194 4.179 0.588 - 3TET H44 119 4.248 4.328 0.665 - 3TET H45 120 4.268 4.455 0.220 - 3TET H46 121 4.269 4.341 0.011 - 3TET H47 122 4.445 3.873 0.131 - 3TET H48 123 4.414 3.634 0.125 - 3TET H49 124 4.204 3.522 0.181 - 3TET H50 125 4.042 3.908 0.285 - 3TET H51 126 3.961 3.543 0.265 - 3TET H52 127 3.872 3.814 0.195 - 3TET H53 128 3.924 3.797 0.444 - 3TET H54 129 4.001 3.648 0.496 - 3TET H55 130 3.836 3.637 0.462 - 3TET H56 131 4.465 4.185 -0.077 - 3TET H57 132 4.482 4.107 -0.314 - 4TET C67 133 3.783 3.656 0.107 - 4TET O7 134 3.749 3.537 0.125 - 4TET C68 135 3.715 3.733 0.007 - 4TET C69 136 3.604 3.675 -0.060 - 4TET C70 137 3.546 3.749 -0.166 - 4TET C71 138 3.586 3.880 -0.204 - 4TET C72 139 3.515 3.952 -0.314 - 4TET C73 140 3.447 4.079 -0.301 - 4TET C74 141 3.378 4.124 -0.412 - 4TET C75 142 3.379 4.055 -0.540 - 4TET O8 143 3.314 4.091 -0.650 - 4TET C76 144 3.270 4.222 -0.651 - 4TET C77 145 3.449 3.934 -0.544 - 4TET C78 146 3.521 3.885 -0.437 - 4TET C79 147 3.441 4.169 -0.179 - 4TET C80 148 3.449 4.305 -0.186 - 4TET C81 149 3.449 4.382 -0.068 - 4TET C82 150 3.435 4.316 0.055 - 4TET C83 151 3.422 4.179 0.066 - 4TET C84 152 3.422 4.107 -0.050 - 4TET C85 153 3.411 4.106 0.199 - 4TET N4 154 3.517 4.007 0.208 - 4TET C86 155 3.274 4.039 0.207 - 4TET C87 156 3.689 3.938 -0.130 - 4TET C88 157 3.753 3.865 -0.023 - 4TET H58 158 3.577 3.571 -0.047 - 4TET H59 159 3.456 3.711 -0.213 - 4TET H60 160 3.312 4.209 -0.397 - 4TET H61 161 3.192 4.236 -0.576 - 4TET H62 162 3.221 4.252 -0.743 - 4TET H63 163 3.343 4.301 -0.633 - 4TET H64 164 3.449 3.879 -0.637 - 4TET H65 165 3.577 3.792 -0.444 - 4TET H66 166 3.461 4.352 -0.283 - 4TET H67 167 3.459 4.490 -0.063 - 4TET H68 168 3.437 4.377 0.145 - 4TET H69 169 3.414 4.001 -0.036 - 4TET H70 170 3.423 4.180 0.279 - 4TET H71 171 3.508 3.917 0.160 - 4TET H72 172 3.198 4.116 0.201 - 4TET H73 173 3.265 3.995 0.308 - 4TET H74 174 3.258 3.964 0.130 - 4TET H75 175 3.739 4.030 -0.160 - 4TET H76 176 3.833 3.913 0.032 - 5CAP C89 177 4.592 2.716 0.836 - 5CAP O9 178 4.516 2.686 0.719 - 5CAP H77 179 4.665 2.634 0.844 - 5CAP H78 180 4.529 2.710 0.926 - 5CAP H79 181 4.648 2.811 0.833 - 6CAP C90 182 3.882 4.193 0.195 - 6CAP C91 183 3.798 4.212 0.323 - 6CAP C92 184 3.798 4.362 0.337 - 6CAP C93 185 3.864 4.129 0.440 - 6CAP O10 186 3.664 4.164 0.305 - 6CAP C94 187 3.642 4.037 0.256 - 6CAP O11 188 3.721 3.942 0.257 - 6CAP H80 189 3.828 4.226 0.106 - 6CAP H81 190 3.916 4.089 0.192 - 6CAP H82 191 3.972 4.254 0.188 - 6CAP H83 192 3.735 4.403 0.415 - 6CAP H84 193 3.762 4.407 0.244 - 6CAP H85 194 3.899 4.401 0.354 - 6CAP H86 195 3.889 4.028 0.406 - 6CAP H87 196 3.959 4.177 0.469 - 6CAP H88 197 3.803 4.118 0.530 - 4.32836 4.32836 4.32836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 38600.0 - 197 - 1TET C1 1 4.351 3.054 0.664 - 1TET O1 2 4.258 3.098 0.735 - 1TET C2 3 4.307 2.962 0.551 - 1TET C3 4 4.173 2.959 0.507 - 1TET C4 5 4.126 2.882 0.402 - 1TET C5 6 4.219 2.804 0.330 - 1TET C6 7 4.160 2.730 0.217 - 1TET C7 8 4.080 2.791 0.113 - 1TET C8 9 4.013 2.713 0.018 - 1TET C9 10 4.032 2.576 0.014 - 1TET O2 11 3.980 2.496 -0.087 - 1TET C10 12 3.952 2.556 -0.213 - 1TET C11 13 4.108 2.519 0.112 - 1TET C12 14 4.172 2.593 0.207 - 1TET C13 15 4.059 2.936 0.107 - 1TET C14 16 4.166 3.029 0.104 - 1TET C15 17 4.134 3.167 0.091 - 1TET C16 18 4.003 3.213 0.074 - 1TET C17 19 3.895 3.120 0.082 - 1TET C18 20 3.924 2.984 0.095 - 1TET C19 21 3.750 3.164 0.066 - 1TET N1 22 3.749 3.246 -0.050 - 1TET C20 23 3.694 3.233 0.191 - 1TET C21 24 4.357 2.790 0.378 - 1TET C22 25 4.399 2.873 0.485 - 1TET H1 26 4.101 3.026 0.552 - 1TET H2 27 4.021 2.888 0.376 - 1TET H3 28 3.948 2.757 -0.057 - 1TET H4 29 3.935 2.482 -0.291 - 1TET H5 30 4.032 2.625 -0.240 - 1TET H6 31 3.860 2.615 -0.201 - 1TET H7 32 4.119 2.412 0.130 - 1TET H8 33 4.244 2.553 0.279 - 1TET H9 34 4.267 2.992 0.115 - 1TET H10 35 4.218 3.236 0.091 - 1TET H11 36 3.981 3.319 0.057 - 1TET H12 37 3.836 2.921 0.109 - 1TET H13 38 3.689 3.075 0.046 - 1TET H14 39 3.808 3.329 -0.044 - 1TET H15 40 3.754 3.321 0.219 - 1TET H16 41 3.709 3.165 0.274 - 1TET H17 42 3.588 3.259 0.185 - 1TET H18 43 4.415 2.709 0.335 - 1TET H19 44 4.502 2.872 0.518 - 2TET C23 45 3.645 3.248 -0.139 - 2TET O3 46 3.550 3.167 -0.131 - 2TET C24 47 3.654 3.340 -0.248 - 2TET C25 48 3.718 3.464 -0.230 - 2TET C26 49 3.737 3.547 -0.341 - 2TET C27 50 3.692 3.507 -0.466 - 2TET C28 51 3.693 3.598 -0.578 - 2TET C29 52 3.810 3.613 -0.667 - 2TET C30 53 3.794 3.713 -0.767 - 2TET C31 54 3.680 3.793 -0.788 - 2TET O4 55 3.668 3.891 -0.877 - 2TET C32 56 3.773 3.911 -0.971 - 2TET C33 57 3.572 3.770 -0.707 - 2TET C34 58 3.580 3.672 -0.608 - 2TET C35 59 3.922 3.530 -0.659 - 2TET C36 60 3.918 3.393 -0.657 - 2TET C37 61 4.035 3.323 -0.642 - 2TET C38 62 4.158 3.389 -0.641 - 2TET C39 63 4.170 3.525 -0.648 - 2TET C40 64 4.048 3.592 -0.647 - 2TET C41 65 4.310 3.587 -0.638 - 2TET N2 66 4.324 3.663 -0.516 - 2TET C42 67 4.336 3.690 -0.748 - 2TET C43 68 3.634 3.382 -0.491 - 2TET C44 69 3.612 3.304 -0.379 - 2TET H20 70 3.748 3.493 -0.129 - 2TET H21 71 3.780 3.648 -0.333 - 2TET H22 72 3.874 3.718 -0.841 - 2TET H23 73 3.872 3.935 -0.929 - 2TET H24 74 3.743 3.988 -1.043 - 2TET H25 75 3.786 3.818 -1.027 - 2TET H26 76 3.484 3.829 -0.733 - 2TET H27 77 3.498 3.656 -0.538 - 2TET H28 78 3.827 3.334 -0.655 - 2TET H29 79 4.031 3.215 -0.640 - 2TET H30 80 4.245 3.325 -0.645 - 2TET H31 81 4.048 3.700 -0.655 - 2TET H32 82 4.383 3.506 -0.638 - 2TET H33 83 4.242 3.712 -0.478 - 2TET H34 84 4.444 3.697 -0.752 - 2TET H35 85 4.293 3.789 -0.728 - 2TET H36 86 4.308 3.653 -0.846 - 2TET H37 87 3.598 3.352 -0.589 - 2TET H38 88 3.564 3.210 -0.404 - 3TET C45 89 4.437 3.675 -0.437 - 3TET O5 90 4.544 3.635 -0.480 - 3TET C46 91 4.428 3.754 -0.311 - 3TET C47 92 4.308 3.781 -0.251 - 3TET C48 93 4.304 3.853 -0.132 - 3TET C49 94 4.422 3.906 -0.075 - 3TET C50 95 4.415 3.989 0.049 - 3TET C51 96 4.336 3.964 0.163 - 3TET C52 97 4.320 4.064 0.260 - 3TET C53 98 4.387 4.183 0.257 - 3TET O6 99 4.364 4.257 0.367 - 3TET C54 100 4.445 4.368 0.389 - 3TET C55 101 4.477 4.205 0.151 - 3TET C56 102 4.494 4.106 0.053 - 3TET C57 103 4.268 3.840 0.189 - 3TET C58 104 4.324 3.721 0.149 - 3TET C59 105 4.262 3.592 0.160 - 3TET C60 106 4.142 3.585 0.224 - 3TET C61 107 4.081 3.705 0.269 - 3TET C62 108 4.143 3.833 0.252 - 3TET C63 109 3.946 3.692 0.337 - 3TET N3 110 3.840 3.737 0.245 - 3TET C64 111 3.930 3.795 0.461 - 3TET C65 112 4.543 3.870 -0.132 - 3TET C66 113 4.547 3.793 -0.248 - 3TET H39 114 4.212 3.756 -0.296 - 3TET H40 115 4.206 3.875 -0.088 - 3TET H41 116 4.260 4.052 0.351 - 3TET H42 117 4.551 4.347 0.406 - 3TET H43 118 4.411 4.418 0.480 - 3TET H44 119 4.431 4.436 0.304 - 3TET H45 120 4.543 4.293 0.153 - 3TET H46 121 4.556 4.130 -0.033 - 3TET H47 122 4.420 3.718 0.100 - 3TET H48 123 4.304 3.497 0.128 - 3TET H49 124 4.093 3.489 0.240 - 3TET H50 125 4.087 3.923 0.269 - 3TET H51 126 3.920 3.592 0.372 - 3TET H52 127 3.787 3.821 0.268 - 3TET H53 128 3.915 3.897 0.427 - 3TET H54 129 4.024 3.791 0.518 - 3TET H55 130 3.849 3.765 0.528 - 3TET H56 131 4.634 3.899 -0.078 - 3TET H57 132 4.647 3.777 -0.286 - 4TET C67 133 3.777 3.652 0.151 - 4TET O7 134 3.828 3.543 0.130 - 4TET C68 135 3.690 3.708 0.049 - 4TET C69 136 3.567 3.651 0.035 - 4TET C70 137 3.477 3.705 -0.063 - 4TET C71 138 3.514 3.814 -0.138 - 4TET C72 139 3.421 3.865 -0.238 - 4TET C73 140 3.386 4.001 -0.244 - 4TET C74 141 3.297 4.041 -0.346 - 4TET C75 142 3.236 3.950 -0.432 - 4TET O8 143 3.147 4.004 -0.527 - 4TET C76 144 3.114 3.926 -0.640 - 4TET C77 145 3.271 3.813 -0.420 - 4TET C78 146 3.362 3.773 -0.329 - 4TET C79 147 3.429 4.103 -0.147 - 4TET C80 148 3.498 4.213 -0.187 - 4TET C81 149 3.540 4.310 -0.093 - 4TET C82 150 3.506 4.295 0.043 - 4TET C83 151 3.448 4.179 0.089 - 4TET C84 152 3.410 4.084 -0.007 - 4TET C85 153 3.426 4.160 0.236 - 4TET N4 154 3.498 4.037 0.267 - 4TET C86 155 3.284 4.145 0.271 - 4TET C87 156 3.637 3.876 -0.119 - 4TET C88 157 3.732 3.820 -0.032 - 4TET H58 158 3.543 3.560 0.090 - 4TET H59 159 3.377 3.664 -0.071 - 4TET H60 160 3.264 4.146 -0.350 - 4TET H61 161 3.201 3.876 -0.684 - 4TET H62 162 3.077 3.994 -0.718 - 4TET H63 163 3.038 3.855 -0.604 - 4TET H64 164 3.230 3.731 -0.479 - 4TET H65 165 3.390 3.669 -0.317 - 4TET H66 166 3.524 4.226 -0.292 - 4TET H67 167 3.595 4.399 -0.120 - 4TET H68 168 3.531 4.375 0.112 - 4TET H69 169 3.356 3.998 0.029 - 4TET H70 170 3.465 4.252 0.283 - 4TET H71 171 3.545 3.990 0.188 - 4TET H72 172 3.235 4.234 0.228 - 4TET H73 173 3.259 4.143 0.377 - 4TET H74 174 3.239 4.056 0.229 - 4TET H75 175 3.679 3.959 -0.175 - 4TET H76 176 3.828 3.869 -0.017 - 5CAP C89 177 4.519 3.210 0.734 - 5CAP O9 178 4.482 3.080 0.689 - 5CAP H77 179 4.477 3.283 0.664 - 5CAP H78 180 4.629 3.215 0.729 - 5CAP H79 181 4.497 3.224 0.840 - 6CAP C90 182 3.708 4.088 0.619 - 6CAP C91 183 3.556 4.072 0.622 - 6CAP C92 184 3.499 4.185 0.711 - 6CAP C93 185 3.507 3.938 0.684 - 6CAP O10 186 3.492 4.088 0.500 - 6CAP C94 187 3.534 4.015 0.396 - 6CAP O11 188 3.596 3.910 0.405 - 6CAP H80 189 3.763 3.999 0.583 - 6CAP H81 190 3.754 4.112 0.715 - 6CAP H82 191 3.738 4.164 0.547 - 6CAP H83 192 3.392 4.198 0.696 - 6CAP H84 193 3.545 4.284 0.695 - 6CAP H85 194 3.511 4.165 0.818 - 6CAP H86 195 3.518 3.944 0.793 - 6CAP H87 196 3.401 3.923 0.658 - 6CAP H88 197 3.567 3.857 0.644 - 4.32550 4.32550 4.32550 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40200.0 - 197 - 1TET C1 1 4.444 3.048 0.669 - 1TET O1 2 4.378 3.125 0.738 - 1TET C2 3 4.371 2.957 0.576 - 1TET C3 4 4.224 2.964 0.561 - 1TET C4 5 4.159 2.876 0.473 - 1TET C5 6 4.229 2.771 0.410 - 1TET C6 7 4.158 2.687 0.314 - 1TET C7 8 4.093 2.738 0.199 - 1TET C8 9 4.035 2.653 0.105 - 1TET C9 10 4.049 2.518 0.127 - 1TET O2 11 3.986 2.448 0.028 - 1TET C10 12 3.926 2.320 0.057 - 1TET C11 13 4.108 2.464 0.242 - 1TET C12 14 4.160 2.550 0.334 - 1TET C13 15 4.080 2.884 0.172 - 1TET C14 16 4.185 2.977 0.168 - 1TET C15 17 4.169 3.109 0.126 - 1TET C16 18 4.038 3.153 0.088 - 1TET C17 19 3.928 3.065 0.091 - 1TET C18 20 3.954 2.932 0.129 - 1TET C19 21 3.785 3.115 0.066 - 1TET N1 22 3.775 3.202 -0.051 - 1TET C20 23 3.733 3.193 0.182 - 1TET C21 24 4.369 2.764 0.425 - 1TET C22 25 4.437 2.853 0.509 - 1TET H1 26 4.172 3.043 0.614 - 1TET H2 27 4.052 2.886 0.450 - 1TET H3 28 3.987 2.685 0.014 - 1TET H4 29 3.885 2.275 -0.034 - 1TET H5 30 3.851 2.312 0.134 - 1TET H6 31 4.003 2.246 0.083 - 1TET H7 32 4.101 2.357 0.259 - 1TET H8 33 4.205 2.504 0.420 - 1TET H9 34 4.285 2.949 0.200 - 1TET H10 35 4.245 3.185 0.116 - 1TET H11 36 4.018 3.255 0.059 - 1TET H12 37 3.872 2.862 0.132 - 1TET H13 38 3.714 3.037 0.044 - 1TET H14 39 3.775 3.303 -0.034 - 1TET H15 40 3.725 3.123 0.266 - 1TET H16 41 3.640 3.247 0.162 - 1TET H17 42 3.816 3.259 0.214 - 1TET H18 43 4.422 2.690 0.365 - 1TET H19 44 4.544 2.839 0.519 - 2TET C23 45 3.715 3.163 -0.172 - 2TET O3 46 3.678 3.051 -0.189 - 2TET C24 47 3.672 3.260 -0.272 - 2TET C25 48 3.761 3.367 -0.290 - 2TET C26 49 3.732 3.459 -0.387 - 2TET C27 50 3.628 3.450 -0.481 - 2TET C28 51 3.614 3.542 -0.599 - 2TET C29 52 3.722 3.606 -0.675 - 2TET C30 53 3.686 3.710 -0.766 - 2TET C31 54 3.555 3.742 -0.799 - 2TET O4 55 3.531 3.851 -0.885 - 2TET C32 56 3.427 3.825 -0.977 - 2TET C33 57 3.454 3.669 -0.735 - 2TET C34 58 3.485 3.580 -0.628 - 2TET C35 59 3.870 3.574 -0.652 - 2TET C36 60 3.912 3.440 -0.653 - 2TET C37 61 4.050 3.411 -0.639 - 2TET C38 62 4.140 3.518 -0.618 - 2TET C39 63 4.099 3.656 -0.626 - 2TET C40 64 3.962 3.679 -0.640 - 2TET C41 65 4.199 3.772 -0.620 - 2TET N2 66 4.185 3.831 -0.489 - 2TET C42 67 4.181 3.878 -0.729 - 2TET C43 68 3.542 3.336 -0.463 - 2TET C44 69 3.565 3.245 -0.354 - 2TET H20 70 3.847 3.379 -0.225 - 2TET H21 71 3.807 3.538 -0.392 - 2TET H22 72 3.762 3.766 -0.820 - 2TET H23 73 3.436 3.902 -1.055 - 2TET H24 74 3.327 3.825 -0.932 - 2TET H25 75 3.443 3.729 -1.025 - 2TET H26 76 3.348 3.691 -0.748 - 2TET H27 77 3.406 3.535 -0.568 - 2TET H28 78 3.837 3.362 -0.664 - 2TET H29 79 4.079 3.309 -0.618 - 2TET H30 80 4.245 3.493 -0.603 - 2TET H31 81 3.924 3.780 -0.651 - 2TET H32 82 4.299 3.729 -0.633 - 2TET H33 83 4.099 3.808 -0.440 - 2TET H34 84 4.252 3.959 -0.707 - 2TET H35 85 4.080 3.919 -0.736 - 2TET H36 86 4.200 3.833 -0.827 - 2TET H37 87 3.454 3.317 -0.524 - 2TET H38 88 3.498 3.160 -0.343 - 3TET C45 89 4.294 3.880 -0.416 - 3TET O5 90 4.395 3.906 -0.479 - 3TET C46 91 4.283 3.913 -0.277 - 3TET C47 92 4.169 3.879 -0.204 - 3TET C48 93 4.161 3.902 -0.068 - 3TET C49 94 4.264 3.977 -0.004 - 3TET C50 95 4.260 4.020 0.135 - 3TET C51 96 4.230 3.942 0.243 - 3TET C52 97 4.227 4.002 0.371 - 3TET C53 98 4.250 4.135 0.398 - 3TET O6 99 4.261 4.171 0.526 - 3TET C54 100 4.297 4.303 0.573 - 3TET C55 101 4.269 4.220 0.286 - 3TET C56 102 4.276 4.161 0.159 - 3TET C57 103 4.199 3.799 0.234 - 3TET C58 104 4.285 3.708 0.174 - 3TET C59 105 4.252 3.572 0.170 - 3TET C60 106 4.127 3.527 0.205 - 3TET C61 107 4.037 3.617 0.261 - 3TET C62 108 4.074 3.750 0.277 - 3TET C63 109 3.897 3.575 0.284 - 3TET N3 110 3.811 3.644 0.187 - 3TET C64 111 3.853 3.596 0.432 - 3TET C65 112 4.383 4.006 -0.076 - 3TET C66 113 4.391 3.970 -0.209 - 3TET H39 114 4.091 3.823 -0.255 - 3TET H40 115 4.076 3.873 -0.008 - 3TET H41 116 4.205 3.939 0.456 - 3TET H42 117 4.238 4.381 0.524 - 3TET H43 118 4.403 4.321 0.551 - 3TET H44 119 4.274 4.300 0.680 - 3TET H45 120 4.282 4.325 0.308 - 3TET H46 121 4.289 4.222 0.071 - 3TET H47 122 4.384 3.744 0.147 - 3TET H48 123 4.326 3.501 0.133 - 3TET H49 124 4.100 3.423 0.187 - 3TET H50 125 4.011 3.820 0.329 - 3TET H51 126 3.887 3.466 0.279 - 3TET H52 127 3.804 3.746 0.201 - 3TET H53 128 3.869 3.697 0.470 - 3TET H54 129 3.894 3.516 0.493 - 3TET H55 130 3.744 3.581 0.439 - 3TET H56 131 4.467 4.052 -0.026 - 3TET H57 132 4.479 3.998 -0.265 - 4TET C67 133 3.761 3.598 0.071 - 4TET O7 134 3.777 3.480 0.040 - 4TET C68 135 3.698 3.688 -0.029 - 4TET C69 136 3.598 3.638 -0.117 - 4TET C70 137 3.544 3.725 -0.217 - 4TET C71 138 3.584 3.860 -0.232 - 4TET C72 139 3.519 3.954 -0.329 - 4TET C73 140 3.485 4.093 -0.308 - 4TET C74 141 3.432 4.166 -0.418 - 4TET C75 142 3.404 4.106 -0.541 - 4TET O8 143 3.354 4.189 -0.639 - 4TET C76 144 3.414 4.195 -0.770 - 4TET C77 145 3.433 3.969 -0.564 - 4TET C78 146 3.497 3.898 -0.459 - 4TET C79 147 3.504 4.164 -0.182 - 4TET C80 148 3.576 4.281 -0.178 - 4TET C81 149 3.595 4.345 -0.055 - 4TET C82 150 3.550 4.282 0.066 - 4TET C83 151 3.477 4.164 0.061 - 4TET C84 152 3.450 4.110 -0.063 - 4TET C85 153 3.442 4.092 0.191 - 4TET N4 154 3.551 3.999 0.223 - 4TET C86 155 3.310 4.003 0.180 - 4TET C87 156 3.679 3.905 -0.139 - 4TET C88 157 3.737 3.822 -0.045 - 4TET H58 158 3.572 3.533 -0.106 - 4TET H59 159 3.479 3.677 -0.289 - 4TET H60 160 3.417 4.273 -0.409 - 4TET H61 161 3.521 4.170 -0.772 - 4TET H62 162 3.409 4.297 -0.810 - 4TET H63 163 3.361 4.129 -0.839 - 4TET H64 164 3.418 3.925 -0.662 - 4TET H65 165 3.507 3.791 -0.469 - 4TET H66 166 3.632 4.323 -0.260 - 4TET H67 167 3.650 4.439 -0.049 - 4TET H68 168 3.579 4.333 0.156 - 4TET H69 169 3.398 4.014 -0.066 - 4TET H70 170 3.421 4.165 0.270 - 4TET H71 171 3.578 3.938 0.145 - 4TET H72 172 3.225 4.064 0.150 - 4TET H73 173 3.294 3.968 0.282 - 4TET H74 174 3.316 3.916 0.114 - 4TET H75 175 3.720 4.005 -0.157 - 4TET H76 176 3.816 3.868 0.014 - 5CAP C89 177 4.638 3.121 0.772 - 5CAP O9 178 4.580 3.033 0.672 - 5CAP H77 179 4.746 3.099 0.773 - 5CAP H78 180 4.597 3.105 0.871 - 5CAP H79 181 4.637 3.222 0.731 - 6CAP C90 182 3.776 4.028 0.580 - 6CAP C91 183 3.769 4.143 0.485 - 6CAP C92 184 3.906 4.178 0.421 - 6CAP C93 185 3.729 4.261 0.576 - 6CAP O10 186 3.663 4.133 0.389 - 6CAP C94 187 3.656 4.018 0.311 - 6CAP O11 188 3.736 3.933 0.307 - 6CAP H80 189 3.829 4.057 0.673 - 6CAP H81 190 3.833 3.941 0.547 - 6CAP H82 191 3.676 3.994 0.611 - 6CAP H83 192 3.951 4.100 0.359 - 6CAP H84 193 3.977 4.186 0.503 - 6CAP H85 194 3.898 4.272 0.366 - 6CAP H86 195 3.628 4.251 0.614 - 6CAP H87 196 3.799 4.278 0.659 - 6CAP H88 197 3.737 4.348 0.511 - 4.31763 4.31763 4.31763 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40800.0 - 197 - 1TET C1 1 4.436 3.126 0.679 - 1TET O1 2 4.370 3.214 0.735 - 1TET C2 3 4.361 3.035 0.590 - 1TET C3 4 4.224 3.005 0.595 - 1TET C4 5 4.163 2.913 0.507 - 1TET C5 6 4.236 2.841 0.413 - 1TET C6 7 4.166 2.731 0.335 - 1TET C7 8 4.067 2.763 0.230 - 1TET C8 9 4.006 2.657 0.169 - 1TET C9 10 4.042 2.523 0.195 - 1TET O2 11 3.968 2.429 0.123 - 1TET C10 12 4.024 2.300 0.114 - 1TET C11 13 4.133 2.494 0.301 - 1TET C12 14 4.193 2.599 0.373 - 1TET C13 15 4.029 2.904 0.187 - 1TET C14 16 4.131 2.999 0.177 - 1TET C15 17 4.100 3.127 0.135 - 1TET C16 18 3.975 3.160 0.088 - 1TET C17 19 3.869 3.069 0.098 - 1TET C18 20 3.896 2.943 0.154 - 1TET C19 21 3.733 3.107 0.051 - 1TET N1 22 3.736 3.187 -0.072 - 1TET C20 23 3.673 3.199 0.164 - 1TET C21 24 4.372 2.869 0.407 - 1TET C22 25 4.434 2.964 0.489 - 1TET H1 26 4.168 3.059 0.671 - 1TET H2 27 4.058 2.895 0.524 - 1TET H3 28 3.933 2.671 0.090 - 1TET H4 29 4.017 2.246 0.208 - 1TET H5 30 4.131 2.304 0.088 - 1TET H6 31 3.973 2.239 0.038 - 1TET H7 32 4.154 2.389 0.321 - 1TET H8 33 4.272 2.575 0.444 - 1TET H9 34 4.233 2.972 0.202 - 1TET H10 35 4.182 3.198 0.122 - 1TET H11 36 3.956 3.256 0.043 - 1TET H12 37 3.816 2.871 0.170 - 1TET H13 38 3.673 3.017 0.038 - 1TET H14 39 3.753 3.287 -0.057 - 1TET H15 40 3.726 3.294 0.173 - 1TET H16 41 3.677 3.158 0.265 - 1TET H17 42 3.565 3.214 0.150 - 1TET H18 43 4.432 2.812 0.338 - 1TET H19 44 4.541 2.981 0.471 - 2TET C23 45 3.663 3.156 -0.185 - 2TET O3 46 3.589 3.056 -0.195 - 2TET C24 47 3.659 3.250 -0.297 - 2TET C25 48 3.747 3.364 -0.294 - 2TET C26 49 3.738 3.459 -0.399 - 2TET C27 50 3.654 3.441 -0.506 - 2TET C28 51 3.649 3.530 -0.620 - 2TET C29 52 3.759 3.598 -0.686 - 2TET C30 53 3.741 3.702 -0.784 - 2TET C31 54 3.614 3.752 -0.805 - 2TET O4 55 3.582 3.857 -0.887 - 2TET C32 56 3.685 3.935 -0.957 - 2TET C33 57 3.505 3.695 -0.739 - 2TET C34 58 3.522 3.585 -0.654 - 2TET C35 59 3.899 3.569 -0.656 - 2TET C36 60 3.944 3.442 -0.640 - 2TET C37 61 4.080 3.409 -0.614 - 2TET C38 62 4.175 3.514 -0.603 - 2TET C39 63 4.133 3.644 -0.618 - 2TET C40 64 3.993 3.670 -0.639 - 2TET C41 65 4.236 3.755 -0.618 - 2TET N2 66 4.234 3.828 -0.489 - 2TET C42 67 4.218 3.861 -0.732 - 2TET C43 68 3.562 3.335 -0.508 - 2TET C44 69 3.564 3.239 -0.405 - 2TET H20 70 3.826 3.371 -0.220 - 2TET H21 71 3.801 3.548 -0.394 - 2TET H22 72 3.822 3.754 -0.837 - 2TET H23 73 3.734 3.999 -0.884 - 2TET H24 74 3.634 4.010 -1.017 - 2TET H25 75 3.754 3.871 -1.014 - 2TET H26 76 3.406 3.737 -0.749 - 2TET H27 77 3.429 3.540 -0.625 - 2TET H28 78 3.879 3.356 -0.635 - 2TET H29 79 4.100 3.303 -0.599 - 2TET H30 80 4.279 3.485 -0.589 - 2TET H31 81 3.972 3.777 -0.645 - 2TET H32 82 4.331 3.704 -0.634 - 2TET H33 83 4.141 3.819 -0.447 - 2TET H34 84 4.242 3.820 -0.830 - 2TET H35 85 4.293 3.936 -0.705 - 2TET H36 86 4.116 3.902 -0.733 - 2TET H37 87 3.503 3.306 -0.594 - 2TET H38 88 3.496 3.156 -0.404 - 3TET C45 89 4.338 3.868 -0.409 - 3TET O5 90 4.450 3.852 -0.457 - 3TET C46 91 4.310 3.921 -0.272 - 3TET C47 92 4.182 3.952 -0.225 - 3TET C48 93 4.169 3.994 -0.096 - 3TET C49 94 4.282 4.005 -0.011 - 3TET C50 95 4.272 4.040 0.133 - 3TET C51 96 4.250 3.939 0.234 - 3TET C52 97 4.251 3.977 0.374 - 3TET C53 98 4.272 4.113 0.413 - 3TET O6 99 4.290 4.158 0.542 - 3TET C54 100 4.277 4.059 0.645 - 3TET C55 101 4.285 4.205 0.312 - 3TET C56 102 4.287 4.171 0.175 - 3TET C57 103 4.226 3.797 0.196 - 3TET C58 104 4.327 3.715 0.147 - 3TET C59 105 4.309 3.580 0.124 - 3TET C60 106 4.180 3.522 0.132 - 3TET C61 107 4.075 3.603 0.182 - 3TET C62 108 4.100 3.735 0.211 - 3TET C63 109 3.940 3.542 0.197 - 3TET N3 110 3.831 3.622 0.137 - 3TET C64 111 3.892 3.538 0.344 - 3TET C65 112 4.409 3.978 -0.058 - 3TET C66 113 4.421 3.948 -0.194 - 3TET H39 114 4.097 3.937 -0.291 - 3TET H40 115 4.071 4.010 -0.051 - 3TET H41 116 4.239 3.900 0.449 - 3TET H42 117 4.367 3.998 0.641 - 3TET H43 118 4.194 3.989 0.627 - 3TET H44 119 4.279 4.098 0.747 - 3TET H45 120 4.313 4.306 0.340 - 3TET H46 121 4.308 4.246 0.100 - 3TET H47 122 4.426 3.757 0.134 - 3TET H48 123 4.399 3.527 0.097 - 3TET H49 124 4.166 3.414 0.119 - 3TET H50 125 4.009 3.787 0.241 - 3TET H51 126 3.937 3.441 0.155 - 3TET H52 127 3.832 3.723 0.154 - 3TET H53 128 3.867 3.629 0.398 - 3TET H54 129 3.970 3.488 0.402 - 3TET H55 130 3.800 3.481 0.337 - 3TET H56 131 4.497 3.990 0.003 - 3TET H57 132 4.521 3.948 -0.233 - 4TET C67 133 3.749 3.587 0.034 - 4TET O7 134 3.757 3.474 -0.011 - 4TET C68 135 3.669 3.685 -0.053 - 4TET C69 136 3.557 3.651 -0.127 - 4TET C70 137 3.491 3.745 -0.206 - 4TET C71 138 3.528 3.875 -0.202 - 4TET C72 139 3.450 3.976 -0.289 - 4TET C73 140 3.409 4.104 -0.257 - 4TET C74 141 3.347 4.183 -0.355 - 4TET C75 142 3.325 4.140 -0.484 - 4TET O8 143 3.251 4.223 -0.567 - 4TET C76 144 3.166 4.166 -0.666 - 4TET C77 145 3.377 4.017 -0.522 - 4TET C78 146 3.431 3.932 -0.424 - 4TET C79 147 3.426 4.165 -0.123 - 4TET C80 148 3.478 4.300 -0.106 - 4TET C81 149 3.493 4.363 0.018 - 4TET C82 150 3.463 4.291 0.137 - 4TET C83 151 3.427 4.150 0.128 - 4TET C84 152 3.414 4.091 0.004 - 4TET C85 153 3.415 4.073 0.257 - 4TET N4 154 3.509 3.958 0.238 - 4TET C86 155 3.274 4.027 0.281 - 4TET C87 156 3.638 3.920 -0.129 - 4TET C88 157 3.710 3.824 -0.059 - 4TET H58 158 3.525 3.546 -0.125 - 4TET H59 159 3.404 3.715 -0.263 - 4TET H60 160 3.305 4.279 -0.325 - 4TET H61 161 3.076 4.224 -0.682 - 4TET H62 162 3.144 4.061 -0.644 - 4TET H63 163 3.219 4.163 -0.762 - 4TET H64 164 3.360 3.986 -0.624 - 4TET H65 165 3.462 3.834 -0.457 - 4TET H66 166 3.488 4.368 -0.190 - 4TET H67 167 3.505 4.471 0.028 - 4TET H68 168 3.463 4.354 0.225 - 4TET H69 169 3.375 3.990 -0.005 - 4TET H70 170 3.447 4.132 0.343 - 4TET H71 171 3.497 3.916 0.146 - 4TET H72 172 3.238 3.970 0.195 - 4TET H73 173 3.203 4.107 0.301 - 4TET H74 174 3.282 3.964 0.370 - 4TET H75 175 3.670 4.024 -0.126 - 4TET H76 176 3.798 3.863 -0.009 - 5CAP C89 177 4.626 3.170 0.811 - 5CAP O9 178 4.565 3.107 0.692 - 5CAP H77 179 4.730 3.142 0.828 - 5CAP H78 180 4.570 3.136 0.899 - 5CAP H79 181 4.616 3.278 0.799 - 6CAP C90 182 3.900 3.998 0.460 - 6CAP C91 183 3.815 4.092 0.367 - 6CAP C92 184 3.874 4.102 0.224 - 6CAP C93 185 3.809 4.239 0.424 - 6CAP O10 186 3.676 4.057 0.371 - 6CAP C94 187 3.635 3.957 0.288 - 6CAP O11 188 3.696 3.854 0.266 - 6CAP H80 189 3.994 4.044 0.492 - 6CAP H81 190 3.918 3.903 0.410 - 6CAP H82 191 3.848 3.973 0.554 - 6CAP H83 192 3.860 4.011 0.164 - 6CAP H84 193 3.980 4.127 0.234 - 6CAP H85 194 3.823 4.186 0.175 - 6CAP H86 195 3.772 4.243 0.527 - 6CAP H87 196 3.913 4.274 0.428 - 6CAP H88 197 3.750 4.309 0.364 - 4.32429 4.32429 4.32429 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 41600.0 - 197 - 1TET C1 1 4.285 3.161 0.711 - 1TET O1 2 4.216 3.258 0.713 - 1TET C2 3 4.251 3.057 0.610 - 1TET C3 4 4.123 3.054 0.550 - 1TET C4 5 4.086 2.949 0.468 - 1TET C5 6 4.175 2.846 0.441 - 1TET C6 7 4.140 2.736 0.354 - 1TET C7 8 4.075 2.756 0.228 - 1TET C8 9 4.045 2.647 0.146 - 1TET C9 10 4.055 2.518 0.192 - 1TET O2 11 4.000 2.427 0.108 - 1TET C10 12 3.991 2.294 0.153 - 1TET C11 13 4.099 2.494 0.323 - 1TET C12 14 4.152 2.602 0.399 - 1TET C13 15 4.044 2.883 0.165 - 1TET C14 16 4.143 2.982 0.170 - 1TET C15 17 4.116 3.111 0.119 - 1TET C16 18 3.987 3.141 0.071 - 1TET C17 19 3.891 3.040 0.054 - 1TET C18 20 3.920 2.916 0.109 - 1TET C19 21 3.751 3.069 0.005 - 1TET N1 22 3.758 3.166 -0.104 - 1TET C20 23 3.663 3.130 0.116 - 1TET C21 24 4.302 2.847 0.497 - 1TET C22 25 4.339 2.957 0.576 - 1TET H1 26 4.040 3.121 0.572 - 1TET H2 27 3.983 2.946 0.434 - 1TET H3 28 4.004 2.669 0.048 - 1TET H4 29 3.914 2.298 0.231 - 1TET H5 30 4.085 2.254 0.192 - 1TET H6 31 3.959 2.223 0.077 - 1TET H7 32 4.112 2.398 0.371 - 1TET H8 33 4.202 2.581 0.493 - 1TET H9 34 4.236 2.957 0.220 - 1TET H10 35 4.181 3.196 0.130 - 1TET H11 36 3.955 3.240 0.044 - 1TET H12 37 3.843 2.840 0.115 - 1TET H13 38 3.701 2.979 -0.030 - 1TET H14 39 3.772 3.263 -0.075 - 1TET H15 40 3.710 3.215 0.165 - 1TET H16 41 3.647 3.055 0.195 - 1TET H17 42 3.567 3.167 0.079 - 1TET H18 43 4.369 2.764 0.480 - 1TET H19 44 4.435 2.964 0.626 - 2TET C23 45 3.709 3.139 -0.232 - 2TET O3 46 3.675 3.026 -0.267 - 2TET C24 47 3.689 3.246 -0.335 - 2TET C25 48 3.760 3.360 -0.318 - 2TET C26 49 3.732 3.468 -0.410 - 2TET C27 50 3.659 3.446 -0.527 - 2TET C28 51 3.637 3.554 -0.620 - 2TET C29 52 3.743 3.631 -0.683 - 2TET C30 53 3.701 3.733 -0.770 - 2TET C31 54 3.571 3.764 -0.801 - 2TET O4 55 3.551 3.878 -0.880 - 2TET C32 56 3.453 3.867 -0.982 - 2TET C33 57 3.470 3.682 -0.749 - 2TET C34 58 3.508 3.586 -0.657 - 2TET C35 59 3.883 3.611 -0.672 - 2TET C36 60 3.940 3.483 -0.676 - 2TET C37 61 4.078 3.464 -0.670 - 2TET C38 62 4.165 3.575 -0.659 - 2TET C39 63 4.117 3.705 -0.661 - 2TET C40 64 3.979 3.724 -0.667 - 2TET C41 65 4.213 3.817 -0.656 - 2TET N2 66 4.206 3.879 -0.523 - 2TET C42 67 4.185 3.918 -0.760 - 2TET C43 68 3.602 3.318 -0.545 - 2TET C44 69 3.615 3.216 -0.449 - 2TET H20 70 3.834 3.381 -0.241 - 2TET H21 71 3.786 3.561 -0.392 - 2TET H22 72 3.783 3.792 -0.809 - 2TET H23 73 3.356 3.892 -0.939 - 2TET H24 74 3.443 3.767 -1.026 - 2TET H25 75 3.474 3.942 -1.059 - 2TET H26 76 3.365 3.699 -0.774 - 2TET H27 77 3.432 3.527 -0.608 - 2TET H28 78 3.877 3.394 -0.685 - 2TET H29 79 4.119 3.363 -0.675 - 2TET H30 80 4.273 3.560 -0.657 - 2TET H31 81 3.935 3.823 -0.673 - 2TET H32 82 4.313 3.778 -0.678 - 2TET H33 83 4.120 3.878 -0.468 - 2TET H34 84 4.200 3.871 -0.858 - 2TET H35 85 4.259 3.997 -0.744 - 2TET H36 86 4.083 3.957 -0.751 - 2TET H37 87 3.536 3.293 -0.627 - 2TET H38 88 3.558 3.125 -0.465 - 3TET C45 89 4.312 3.941 -0.463 - 3TET O5 90 4.425 3.940 -0.509 - 3TET C46 91 4.303 3.986 -0.319 - 3TET C47 92 4.184 3.969 -0.248 - 3TET C48 93 4.167 4.003 -0.111 - 3TET C49 94 4.272 4.052 -0.038 - 3TET C50 95 4.260 4.077 0.103 - 3TET C51 96 4.232 3.975 0.198 - 3TET C52 97 4.232 4.003 0.333 - 3TET C53 98 4.252 4.133 0.381 - 3TET O6 99 4.237 4.149 0.517 - 3TET C54 100 4.326 4.244 0.575 - 3TET C55 101 4.271 4.240 0.288 - 3TET C56 102 4.264 4.212 0.153 - 3TET C57 103 4.228 3.838 0.165 - 3TET C58 104 4.349 3.779 0.125 - 3TET C59 105 4.364 3.643 0.119 - 3TET C60 106 4.252 3.559 0.145 - 3TET C61 107 4.125 3.614 0.169 - 3TET C62 108 4.112 3.757 0.183 - 3TET C63 109 4.002 3.532 0.189 - 3TET N3 110 3.886 3.599 0.120 - 3TET C64 111 3.969 3.527 0.336 - 3TET C65 112 4.394 4.079 -0.105 - 3TET C66 113 4.410 4.044 -0.245 - 3TET H39 114 4.096 3.930 -0.298 - 3TET H40 115 4.065 4.002 -0.076 - 3TET H41 116 4.206 3.927 0.407 - 3TET H42 117 4.304 4.258 0.681 - 3TET H43 118 4.326 4.342 0.527 - 3TET H44 119 4.428 4.204 0.575 - 3TET H45 120 4.288 4.343 0.315 - 3TET H46 121 4.285 4.294 0.084 - 3TET H47 122 4.436 3.842 0.112 - 3TET H48 123 4.457 3.605 0.082 - 3TET H49 124 4.264 3.452 0.135 - 3TET H50 125 4.019 3.803 0.216 - 3TET H51 126 4.017 3.432 0.147 - 3TET H52 127 3.877 3.700 0.133 - 3TET H53 128 3.878 3.470 0.358 - 3TET H54 129 3.949 3.629 0.369 - 3TET H55 130 4.055 3.494 0.397 - 3TET H56 131 4.484 4.111 -0.054 - 3TET H57 132 4.503 4.056 -0.299 - 4TET C67 133 3.812 3.550 0.014 - 4TET O7 134 3.811 3.430 -0.005 - 4TET C68 135 3.732 3.642 -0.061 - 4TET C69 136 3.611 3.598 -0.110 - 4TET C70 137 3.533 3.689 -0.179 - 4TET C71 138 3.571 3.823 -0.205 - 4TET C72 139 3.483 3.908 -0.287 - 4TET C73 140 3.450 4.047 -0.256 - 4TET C74 141 3.364 4.121 -0.346 - 4TET C75 142 3.328 4.070 -0.467 - 4TET O8 143 3.258 4.149 -0.559 - 4TET C76 144 3.322 4.165 -0.686 - 4TET C77 145 3.363 3.937 -0.504 - 4TET C78 146 3.434 3.862 -0.411 - 4TET C79 147 3.477 4.105 -0.118 - 4TET C80 148 3.520 4.239 -0.100 - 4TET C81 149 3.549 4.294 0.021 - 4TET C82 150 3.538 4.218 0.139 - 4TET C83 151 3.488 4.085 0.130 - 4TET C84 152 3.457 4.031 0.003 - 4TET C85 153 3.478 3.998 0.250 - 4TET N4 154 3.591 3.914 0.258 - 4TET C86 155 3.346 3.919 0.264 - 4TET C87 156 3.697 3.865 -0.154 - 4TET C88 157 3.776 3.773 -0.087 - 4TET H58 158 3.575 3.498 -0.089 - 4TET H59 159 3.436 3.655 -0.211 - 4TET H60 160 3.347 4.224 -0.317 - 4TET H61 161 3.431 4.170 -0.674 - 4TET H62 162 3.280 4.248 -0.742 - 4TET H63 163 3.304 4.074 -0.743 - 4TET H64 164 3.332 3.885 -0.594 - 4TET H65 165 3.459 3.760 -0.439 - 4TET H66 166 3.535 4.296 -0.190 - 4TET H67 167 3.584 4.396 0.028 - 4TET H68 168 3.579 4.264 0.228 - 4TET H69 169 3.416 3.930 -0.005 - 4TET H70 170 3.483 4.063 0.337 - 4TET H71 171 3.605 3.848 0.182 - 4TET H72 172 3.321 3.851 0.181 - 4TET H73 173 3.264 3.991 0.263 - 4TET H74 174 3.347 3.861 0.356 - 4TET H75 175 3.722 3.970 -0.165 - 4TET H76 176 3.866 3.798 -0.032 - 5CAP C89 177 4.423 3.241 0.889 - 5CAP O9 178 4.398 3.143 0.793 - 5CAP H77 179 4.341 3.247 0.962 - 5CAP H78 180 4.428 3.339 0.841 - 5CAP H79 181 4.513 3.217 0.946 - 6CAP C90 182 3.901 3.975 0.566 - 6CAP C91 183 3.812 4.075 0.494 - 6CAP C92 184 3.894 4.157 0.389 - 6CAP C93 185 3.763 4.173 0.596 - 6CAP O10 186 3.696 4.009 0.442 - 6CAP C94 187 3.710 3.935 0.330 - 6CAP O11 188 3.815 3.882 0.293 - 6CAP H80 189 3.996 4.024 0.592 - 6CAP H81 190 3.920 3.890 0.500 - 6CAP H82 191 3.847 3.932 0.652 - 6CAP H83 192 3.968 4.221 0.437 - 6CAP H84 193 3.831 4.225 0.332 - 6CAP H85 194 3.945 4.081 0.329 - 6CAP H86 195 3.704 4.120 0.671 - 6CAP H87 196 3.845 4.228 0.645 - 6CAP H88 197 3.698 4.246 0.550 - 4.32602 4.32602 4.32602 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42400.0 - 197 - 1TET C1 1 4.369 2.721 0.768 - 1TET O1 2 4.335 2.815 0.836 - 1TET C2 3 4.295 2.700 0.644 - 1TET C3 4 4.175 2.770 0.623 - 1TET C4 5 4.093 2.749 0.510 - 1TET C5 6 4.135 2.646 0.420 - 1TET C6 7 4.055 2.598 0.311 - 1TET C7 8 4.004 2.688 0.214 - 1TET C8 9 3.927 2.631 0.109 - 1TET C9 10 3.888 2.494 0.110 - 1TET O2 11 3.797 2.455 0.010 - 1TET C10 12 3.808 2.317 -0.017 - 1TET C11 13 3.935 2.416 0.217 - 1TET C12 14 4.015 2.468 0.312 - 1TET C13 15 4.032 2.837 0.200 - 1TET C14 16 4.160 2.892 0.211 - 1TET C15 17 4.174 3.028 0.175 - 1TET C16 18 4.066 3.115 0.161 - 1TET C17 19 3.937 3.066 0.150 - 1TET C18 20 3.924 2.926 0.165 - 1TET C19 21 3.815 3.155 0.131 - 1TET N1 22 3.831 3.235 0.007 - 1TET C20 23 3.786 3.246 0.250 - 1TET C21 24 4.257 2.578 0.440 - 1TET C22 25 4.337 2.601 0.558 - 1TET H1 26 4.142 2.848 0.691 - 1TET H2 27 4.006 2.809 0.485 - 1TET H3 28 3.892 2.691 0.026 - 1TET H4 29 3.767 2.259 0.065 - 1TET H5 30 3.911 2.283 -0.032 - 1TET H6 31 3.754 2.303 -0.111 - 1TET H7 32 3.910 2.311 0.225 - 1TET H8 33 4.053 2.410 0.395 - 1TET H9 34 4.246 2.829 0.233 - 1TET H10 35 4.277 3.063 0.168 - 1TET H11 36 4.080 3.223 0.158 - 1TET H12 37 3.831 2.877 0.141 - 1TET H13 38 3.727 3.093 0.115 - 1TET H14 39 3.864 3.332 0.010 - 1TET H15 40 3.761 3.194 0.343 - 1TET H16 41 3.698 3.307 0.228 - 1TET H17 42 3.877 3.304 0.269 - 1TET H18 43 4.286 2.493 0.378 - 1TET H19 44 4.421 2.534 0.576 - 2TET C23 45 3.784 3.184 -0.117 - 2TET O3 46 3.750 3.065 -0.125 - 2TET C24 47 3.756 3.267 -0.242 - 2TET C25 48 3.798 3.398 -0.249 - 2TET C26 49 3.763 3.477 -0.355 - 2TET C27 50 3.689 3.429 -0.460 - 2TET C28 51 3.648 3.513 -0.573 - 2TET C29 52 3.741 3.582 -0.659 - 2TET C30 53 3.681 3.645 -0.768 - 2TET C31 54 3.544 3.652 -0.804 - 2TET O4 55 3.494 3.709 -0.920 - 2TET C32 56 3.578 3.818 -0.975 - 2TET C33 57 3.459 3.582 -0.720 - 2TET C34 58 3.510 3.515 -0.608 - 2TET C35 59 3.889 3.589 -0.640 - 2TET C36 60 3.965 3.468 -0.627 - 2TET C37 61 4.102 3.477 -0.606 - 2TET C38 62 4.164 3.605 -0.613 - 2TET C39 63 4.096 3.727 -0.633 - 2TET C40 64 3.956 3.719 -0.633 - 2TET C41 65 4.175 3.857 -0.635 - 2TET N2 66 4.186 3.899 -0.495 - 2TET C42 67 4.106 3.978 -0.712 - 2TET C43 68 3.658 3.291 -0.461 - 2TET C44 69 3.694 3.212 -0.357 - 2TET H20 70 3.852 3.440 -0.164 - 2TET H21 71 3.783 3.583 -0.361 - 2TET H22 72 3.745 3.696 -0.838 - 2TET H23 73 3.581 3.903 -0.907 - 2TET H24 74 3.538 3.839 -1.075 - 2TET H25 75 3.680 3.782 -0.995 - 2TET H26 76 3.353 3.573 -0.743 - 2TET H27 77 3.440 3.458 -0.547 - 2TET H28 78 3.921 3.370 -0.633 - 2TET H29 79 4.163 3.388 -0.596 - 2TET H30 80 4.271 3.620 -0.615 - 2TET H31 81 3.895 3.809 -0.637 - 2TET H32 82 4.272 3.844 -0.684 - 2TET H33 83 4.110 3.870 -0.434 - 2TET H34 84 4.050 4.047 -0.647 - 2TET H35 85 4.036 3.949 -0.791 - 2TET H36 86 4.188 4.030 -0.760 - 2TET H37 87 3.595 3.256 -0.543 - 2TET H38 88 3.661 3.108 -0.352 - 3TET C45 89 4.297 3.953 -0.431 - 3TET O5 90 4.399 3.976 -0.497 - 3TET C46 91 4.286 4.003 -0.291 - 3TET C47 92 4.171 4.007 -0.217 - 3TET C48 93 4.171 4.044 -0.081 - 3TET C49 94 4.293 4.089 -0.020 - 3TET C50 95 4.304 4.136 0.121 - 3TET C51 96 4.266 4.051 0.233 - 3TET C52 97 4.268 4.117 0.355 - 3TET C53 98 4.303 4.248 0.382 - 3TET O6 99 4.278 4.297 0.510 - 3TET C54 100 4.342 4.426 0.545 - 3TET C55 101 4.343 4.325 0.272 - 3TET C56 102 4.351 4.264 0.148 - 3TET C57 103 4.234 3.902 0.206 - 3TET C58 104 4.321 3.825 0.130 - 3TET C59 105 4.301 3.687 0.101 - 3TET C60 106 4.185 3.629 0.161 - 3TET C61 107 4.095 3.702 0.243 - 3TET C62 108 4.123 3.835 0.263 - 3TET C63 109 3.959 3.642 0.292 - 3TET N3 110 3.844 3.692 0.215 - 3TET C64 111 3.926 3.687 0.431 - 3TET C65 112 4.412 4.087 -0.098 - 3TET C66 113 4.409 4.048 -0.228 - 3TET H39 114 4.083 3.959 -0.260 - 3TET H40 115 4.080 4.050 -0.022 - 3TET H41 116 4.238 4.055 0.439 - 3TET H42 117 4.351 4.432 0.653 - 3TET H43 118 4.285 4.512 0.510 - 3TET H44 119 4.443 4.434 0.501 - 3TET H45 120 4.361 4.432 0.279 - 3TET H46 121 4.386 4.327 0.067 - 3TET H47 122 4.405 3.869 0.076 - 3TET H48 123 4.370 3.637 0.035 - 3TET H49 124 4.163 3.524 0.143 - 3TET H50 125 4.051 3.894 0.316 - 3TET H51 126 3.960 3.533 0.284 - 3TET H52 127 3.819 3.791 0.228 - 3TET H53 128 4.016 3.680 0.495 - 3TET H54 129 3.847 3.630 0.482 - 3TET H55 130 3.894 3.791 0.435 - 3TET H56 131 4.499 4.132 -0.050 - 3TET H57 132 4.500 4.046 -0.288 - 4TET C67 133 3.792 3.625 0.103 - 4TET O7 134 3.812 3.509 0.089 - 4TET C68 135 3.722 3.700 -0.002 - 4TET C69 136 3.633 3.634 -0.086 - 4TET C70 137 3.568 3.705 -0.189 - 4TET C71 138 3.585 3.842 -0.208 - 4TET C72 139 3.517 3.912 -0.311 - 4TET C73 140 3.480 4.050 -0.303 - 4TET C74 141 3.425 4.120 -0.413 - 4TET C75 142 3.388 4.054 -0.529 - 4TET O8 143 3.328 4.138 -0.631 - 4TET C76 144 3.343 4.084 -0.769 - 4TET C77 145 3.422 3.916 -0.539 - 4TET C78 146 3.488 3.849 -0.433 - 4TET C79 147 3.483 4.133 -0.183 - 4TET C80 148 3.523 4.267 -0.180 - 4TET C81 149 3.529 4.340 -0.058 - 4TET C82 150 3.489 4.281 0.058 - 4TET C83 151 3.449 4.146 0.064 - 4TET C84 152 3.447 4.077 -0.055 - 4TET C85 153 3.418 4.080 0.196 - 4TET N4 154 3.530 3.992 0.229 - 4TET C86 155 3.282 3.999 0.195 - 4TET C87 156 3.676 3.903 -0.120 - 4TET C88 157 3.739 3.838 -0.019 - 4TET H58 158 3.615 3.527 -0.078 - 4TET H59 159 3.502 3.648 -0.254 - 4TET H60 160 3.388 4.222 -0.396 - 4TET H61 161 3.449 4.066 -0.795 - 4TET H62 162 3.299 4.165 -0.828 - 4TET H63 163 3.290 3.991 -0.792 - 4TET H64 164 3.404 3.855 -0.627 - 4TET H65 165 3.518 3.748 -0.455 - 4TET H66 166 3.556 4.310 -0.273 - 4TET H67 167 3.564 4.443 -0.060 - 4TET H68 168 3.491 4.344 0.146 - 4TET H69 169 3.424 3.970 -0.053 - 4TET H70 170 3.415 4.160 0.271 - 4TET H71 171 3.524 3.890 0.223 - 4TET H72 172 3.196 4.065 0.201 - 4TET H73 173 3.274 3.935 0.283 - 4TET H74 174 3.275 3.927 0.113 - 4TET H75 175 3.691 4.009 -0.129 - 4TET H76 176 3.794 3.904 0.047 - 5CAP C89 177 4.571 2.682 0.899 - 5CAP O9 178 4.470 2.633 0.812 - 5CAP H77 179 4.647 2.606 0.916 - 5CAP H78 180 4.525 2.713 0.994 - 5CAP H79 181 4.629 2.765 0.858 - 6CAP C90 182 3.776 4.198 0.500 - 6CAP C91 183 3.788 4.233 0.349 - 6CAP C92 184 3.922 4.185 0.282 - 6CAP C93 185 3.779 4.385 0.329 - 6CAP O10 186 3.671 4.174 0.291 - 6CAP C94 187 3.649 4.038 0.282 - 6CAP O11 188 3.729 3.950 0.302 - 6CAP H80 189 3.680 4.232 0.540 - 6CAP H81 190 3.854 4.255 0.551 - 6CAP H82 191 3.779 4.091 0.521 - 6CAP H83 192 3.924 4.209 0.175 - 6CAP H84 193 3.932 4.076 0.297 - 6CAP H85 194 4.011 4.232 0.323 - 6CAP H86 195 3.688 4.418 0.378 - 6CAP H87 196 3.863 4.438 0.376 - 6CAP H88 197 3.777 4.411 0.223 - 4.32154 4.32154 4.32154 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42800.0 - 197 - 1TET C1 1 4.443 3.117 0.654 - 1TET O1 2 4.372 3.169 0.737 - 1TET C2 3 4.376 3.029 0.559 - 1TET C3 4 4.241 3.047 0.525 - 1TET C4 5 4.179 2.957 0.430 - 1TET C5 6 4.253 2.851 0.367 - 1TET C6 7 4.190 2.749 0.272 - 1TET C7 8 4.096 2.776 0.166 - 1TET C8 9 4.034 2.667 0.103 - 1TET C9 10 4.076 2.534 0.130 - 1TET O2 11 4.021 2.421 0.071 - 1TET C10 12 3.954 2.446 -0.054 - 1TET C11 13 4.168 2.509 0.234 - 1TET C12 14 4.217 2.615 0.304 - 1TET C13 15 4.051 2.914 0.143 - 1TET C14 16 4.152 3.013 0.119 - 1TET C15 17 4.116 3.146 0.099 - 1TET C16 18 3.979 3.182 0.087 - 1TET C17 19 3.881 3.082 0.113 - 1TET C18 20 3.921 2.951 0.139 - 1TET C19 21 3.731 3.111 0.086 - 1TET N1 22 3.718 3.200 -0.025 - 1TET C20 23 3.673 3.170 0.215 - 1TET C21 24 4.393 2.844 0.404 - 1TET C22 25 4.451 2.931 0.496 - 1TET H1 26 4.164 3.106 0.571 - 1TET H2 27 4.072 2.958 0.414 - 1TET H3 28 3.951 2.697 0.040 - 1TET H4 29 3.850 2.478 -0.041 - 1TET H5 30 3.956 2.357 -0.118 - 1TET H6 31 4.007 2.517 -0.117 - 1TET H7 32 4.203 2.410 0.260 - 1TET H8 33 4.281 2.584 0.385 - 1TET H9 34 4.257 2.988 0.118 - 1TET H10 35 4.188 3.223 0.081 - 1TET H11 36 3.952 3.283 0.062 - 1TET H12 37 3.844 2.882 0.173 - 1TET H13 38 3.681 3.015 0.075 - 1TET H14 39 3.717 3.300 -0.002 - 1TET H15 40 3.680 3.099 0.297 - 1TET H16 41 3.566 3.181 0.195 - 1TET H17 42 3.710 3.272 0.232 - 1TET H18 43 4.453 2.764 0.360 - 1TET H19 44 4.556 2.916 0.521 - 2TET C23 45 3.688 3.155 -0.153 - 2TET O3 46 3.683 3.036 -0.176 - 2TET C24 47 3.673 3.247 -0.260 - 2TET C25 48 3.740 3.365 -0.260 - 2TET C26 49 3.738 3.453 -0.368 - 2TET C27 50 3.658 3.426 -0.478 - 2TET C28 51 3.643 3.532 -0.584 - 2TET C29 52 3.752 3.588 -0.654 - 2TET C30 53 3.724 3.685 -0.751 - 2TET C31 54 3.600 3.733 -0.779 - 2TET O4 55 3.564 3.838 -0.861 - 2TET C32 56 3.640 3.860 -0.978 - 2TET C33 57 3.490 3.673 -0.716 - 2TET C34 58 3.515 3.574 -0.619 - 2TET C35 59 3.900 3.543 -0.639 - 2TET C36 60 3.923 3.404 -0.638 - 2TET C37 61 4.054 3.366 -0.637 - 2TET C38 62 4.164 3.456 -0.622 - 2TET C39 63 4.142 3.595 -0.619 - 2TET C40 64 4.007 3.637 -0.630 - 2TET C41 65 4.259 3.685 -0.596 - 2TET N2 66 4.253 3.743 -0.459 - 2TET C42 67 4.252 3.804 -0.685 - 2TET C43 68 3.583 3.305 -0.484 - 2TET C44 69 3.596 3.215 -0.376 - 2TET H20 70 3.806 3.379 -0.176 - 2TET H21 71 3.794 3.545 -0.381 - 2TET H22 72 3.809 3.732 -0.800 - 2TET H23 73 3.727 3.915 -0.945 - 2TET H24 74 3.582 3.922 -1.048 - 2TET H25 75 3.666 3.765 -1.026 - 2TET H26 76 3.387 3.706 -0.730 - 2TET H27 77 3.435 3.518 -0.572 - 2TET H28 78 3.838 3.337 -0.639 - 2TET H29 79 4.074 3.259 -0.633 - 2TET H30 80 4.265 3.415 -0.623 - 2TET H31 81 3.982 3.743 -0.634 - 2TET H32 82 4.350 3.628 -0.619 - 2TET H33 83 4.158 3.757 -0.424 - 2TET H34 84 4.339 3.869 -0.668 - 2TET H35 85 4.162 3.860 -0.658 - 2TET H36 86 4.240 3.786 -0.791 - 2TET H37 87 3.524 3.281 -0.570 - 2TET H38 88 3.539 3.123 -0.380 - 3TET C45 89 4.357 3.798 -0.386 - 3TET O5 90 4.472 3.795 -0.438 - 3TET C46 91 4.339 3.842 -0.249 - 3TET C47 92 4.221 3.830 -0.174 - 3TET C48 93 4.209 3.880 -0.044 - 3TET C49 94 4.314 3.939 0.015 - 3TET C50 95 4.301 3.993 0.155 - 3TET C51 96 4.238 3.923 0.258 - 3TET C52 97 4.227 3.972 0.384 - 3TET C53 98 4.281 4.096 0.419 - 3TET O6 99 4.265 4.136 0.549 - 3TET C54 100 4.355 4.234 0.600 - 3TET C55 101 4.357 4.167 0.318 - 3TET C56 102 4.358 4.115 0.189 - 3TET C57 103 4.187 3.777 0.242 - 3TET C58 104 4.284 3.683 0.213 - 3TET C59 105 4.253 3.547 0.212 - 3TET C60 106 4.126 3.503 0.238 - 3TET C61 107 4.028 3.592 0.261 - 3TET C62 108 4.059 3.733 0.262 - 3TET C63 109 3.883 3.556 0.275 - 3TET N3 110 3.798 3.637 0.184 - 3TET C64 111 3.843 3.579 0.422 - 3TET C65 112 4.424 3.974 -0.054 - 3TET C66 113 4.442 3.927 -0.188 - 3TET H39 114 4.136 3.772 -0.209 - 3TET H40 115 4.112 3.872 0.007 - 3TET H41 116 4.170 3.917 0.458 - 3TET H42 117 4.458 4.207 0.572 - 3TET H43 118 4.363 4.240 0.709 - 3TET H44 119 4.323 4.331 0.561 - 3TET H45 120 4.413 4.253 0.353 - 3TET H46 121 4.405 4.175 0.113 - 3TET H47 122 4.383 3.725 0.197 - 3TET H48 123 4.336 3.480 0.193 - 3TET H49 124 4.109 3.396 0.242 - 3TET H50 125 3.983 3.803 0.293 - 3TET H51 126 3.870 3.450 0.250 - 3TET H52 127 3.786 3.735 0.209 - 3TET H53 128 3.901 3.518 0.490 - 3TET H54 129 3.736 3.560 0.436 - 3TET H55 130 3.857 3.685 0.447 - 3TET H56 131 4.504 4.021 0.002 - 3TET H57 132 4.531 3.945 -0.247 - 4TET C67 133 3.733 3.599 0.071 - 4TET O7 134 3.732 3.476 0.057 - 4TET C68 135 3.662 3.683 -0.031 - 4TET C69 136 3.560 3.640 -0.107 - 4TET C70 137 3.494 3.726 -0.192 - 4TET C71 138 3.528 3.862 -0.207 - 4TET C72 139 3.459 3.951 -0.308 - 4TET C73 140 3.426 4.088 -0.288 - 4TET C74 141 3.367 4.157 -0.395 - 4TET C75 142 3.335 4.095 -0.517 - 4TET O8 143 3.272 4.157 -0.622 - 4TET C76 144 3.196 4.279 -0.594 - 4TET C77 145 3.374 3.965 -0.537 - 4TET C78 146 3.440 3.894 -0.436 - 4TET C79 147 3.446 4.158 -0.159 - 4TET C80 148 3.503 4.289 -0.156 - 4TET C81 149 3.520 4.360 -0.036 - 4TET C82 150 3.483 4.295 0.082 - 4TET C83 151 3.426 4.155 0.089 - 4TET C84 152 3.409 4.096 -0.036 - 4TET C85 153 3.386 4.087 0.217 - 4TET N4 154 3.476 3.971 0.226 - 4TET C86 155 3.246 4.036 0.229 - 4TET C87 156 3.634 3.911 -0.129 - 4TET C88 157 3.704 3.820 -0.043 - 4TET H58 158 3.522 3.540 -0.094 - 4TET H59 159 3.413 3.683 -0.250 - 4TET H60 160 3.354 4.264 -0.382 - 4TET H61 161 3.257 4.368 -0.605 - 4TET H62 162 3.157 4.273 -0.492 - 4TET H63 163 3.109 4.285 -0.659 - 4TET H64 164 3.353 3.922 -0.634 - 4TET H65 165 3.475 3.792 -0.446 - 4TET H66 166 3.514 4.340 -0.250 - 4TET H67 167 3.559 4.463 -0.037 - 4TET H68 168 3.495 4.343 0.179 - 4TET H69 169 3.368 3.994 -0.038 - 4TET H70 170 3.393 4.159 0.299 - 4TET H71 171 3.481 3.906 0.148 - 4TET H72 172 3.228 3.964 0.309 - 4TET H73 173 3.227 3.980 0.137 - 4TET H74 174 3.174 4.118 0.233 - 4TET H75 175 3.670 4.013 -0.133 - 4TET H76 176 3.780 3.863 0.020 - 5CAP C89 177 4.636 3.216 0.749 - 5CAP O9 178 4.577 3.133 0.644 - 5CAP H77 179 4.584 3.309 0.770 - 5CAP H78 180 4.743 3.226 0.725 - 5CAP H79 181 4.624 3.173 0.849 - 6CAP C90 182 3.833 4.041 0.479 - 6CAP C91 183 3.783 4.128 0.366 - 6CAP C92 184 3.885 4.124 0.248 - 6CAP C93 185 3.782 4.270 0.404 - 6CAP O10 186 3.643 4.114 0.331 - 6CAP C94 187 3.603 3.991 0.279 - 6CAP O11 188 3.674 3.892 0.269 - 6CAP H80 189 3.932 4.075 0.510 - 6CAP H81 190 3.839 3.940 0.437 - 6CAP H82 191 3.758 4.049 0.558 - 6CAP H83 192 3.861 4.203 0.175 - 6CAP H84 193 3.890 4.026 0.200 - 6CAP H85 194 3.984 4.151 0.285 - 6CAP H86 195 3.717 4.278 0.492 - 6CAP H87 196 3.883 4.306 0.431 - 6CAP H88 197 3.747 4.338 0.325 - 4.32451 4.32451 4.32451 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 43000.0 - 197 - 1TET C1 1 4.124 2.979 0.835 - 1TET O1 2 4.029 3.055 0.855 - 1TET C2 3 4.141 2.919 0.693 - 1TET C3 4 4.035 2.925 0.600 - 1TET C4 5 4.046 2.870 0.473 - 1TET C5 6 4.162 2.805 0.434 - 1TET C6 7 4.168 2.720 0.309 - 1TET C7 8 4.119 2.760 0.183 - 1TET C8 9 4.117 2.670 0.074 - 1TET C9 10 4.167 2.540 0.090 - 1TET O2 11 4.163 2.447 -0.009 - 1TET C10 12 4.172 2.495 -0.142 - 1TET C11 13 4.211 2.500 0.210 - 1TET C12 14 4.211 2.586 0.321 - 1TET C13 15 4.065 2.892 0.158 - 1TET C14 16 4.156 2.998 0.163 - 1TET C15 17 4.103 3.128 0.149 - 1TET C16 18 3.974 3.153 0.110 - 1TET C17 19 3.884 3.048 0.105 - 1TET C18 20 3.932 2.917 0.123 - 1TET C19 21 3.739 3.079 0.072 - 1TET N1 22 3.720 3.170 -0.036 - 1TET C20 23 3.668 3.141 0.188 - 1TET C21 24 4.264 2.800 0.527 - 1TET C22 25 4.256 2.852 0.655 - 1TET H1 26 3.938 2.969 0.620 - 1TET H2 27 3.956 2.872 0.413 - 1TET H3 28 4.077 2.707 -0.020 - 1TET H4 29 4.244 2.578 -0.146 - 1TET H5 30 4.079 2.543 -0.173 - 1TET H6 31 4.199 2.418 -0.214 - 1TET H7 32 4.234 2.398 0.238 - 1TET H8 33 4.252 2.552 0.416 - 1TET H9 34 4.263 2.985 0.176 - 1TET H10 35 4.174 3.211 0.158 - 1TET H11 36 3.939 3.254 0.087 - 1TET H12 37 3.871 2.830 0.097 - 1TET H13 38 3.698 2.979 0.054 - 1TET H14 39 3.733 3.267 -0.006 - 1TET H15 40 3.656 3.077 0.277 - 1TET H16 41 3.568 3.166 0.153 - 1TET H17 42 3.708 3.239 0.216 - 1TET H18 43 4.350 2.738 0.503 - 1TET H19 44 4.331 2.837 0.731 - 2TET C23 45 3.698 3.130 -0.163 - 2TET O3 46 3.687 3.008 -0.187 - 2TET C24 47 3.681 3.225 -0.276 - 2TET C25 48 3.713 3.361 -0.262 - 2TET C26 49 3.695 3.453 -0.369 - 2TET C27 50 3.646 3.409 -0.492 - 2TET C28 51 3.614 3.507 -0.600 - 2TET C29 52 3.717 3.583 -0.669 - 2TET C30 53 3.672 3.690 -0.749 - 2TET C31 54 3.540 3.718 -0.774 - 2TET O4 55 3.502 3.825 -0.852 - 2TET C32 56 3.575 3.860 -0.973 - 2TET C33 57 3.437 3.645 -0.704 - 2TET C34 58 3.479 3.536 -0.620 - 2TET C35 59 3.862 3.558 -0.647 - 2TET C36 60 3.910 3.428 -0.645 - 2TET C37 61 4.052 3.405 -0.648 - 2TET C38 62 4.140 3.516 -0.655 - 2TET C39 63 4.087 3.649 -0.651 - 2TET C40 64 3.952 3.669 -0.651 - 2TET C41 65 4.181 3.770 -0.660 - 2TET N2 66 4.183 3.836 -0.527 - 2TET C42 67 4.134 3.881 -0.760 - 2TET C43 68 3.612 3.276 -0.509 - 2TET C44 69 3.629 3.184 -0.401 - 2TET H20 70 3.757 3.394 -0.169 - 2TET H21 71 3.704 3.559 -0.351 - 2TET H22 72 3.742 3.757 -0.799 - 2TET H23 73 3.545 3.962 -1.001 - 2TET H24 74 3.548 3.788 -1.051 - 2TET H25 75 3.684 3.869 -0.962 - 2TET H26 76 3.331 3.661 -0.713 - 2TET H27 77 3.398 3.483 -0.569 - 2TET H28 78 3.849 3.339 -0.656 - 2TET H29 79 4.094 3.306 -0.659 - 2TET H30 80 4.247 3.495 -0.662 - 2TET H31 81 3.918 3.772 -0.654 - 2TET H32 82 4.281 3.740 -0.694 - 2TET H33 83 4.099 3.829 -0.469 - 2TET H34 84 4.212 3.957 -0.753 - 2TET H35 85 4.031 3.912 -0.738 - 2TET H36 86 4.133 3.839 -0.861 - 2TET H37 87 3.572 3.232 -0.600 - 2TET H38 88 3.603 3.080 -0.415 - 3TET C45 89 4.290 3.899 -0.468 - 3TET O5 90 4.383 3.926 -0.543 - 3TET C46 91 4.291 3.944 -0.329 - 3TET C47 92 4.185 3.910 -0.243 - 3TET C48 93 4.189 3.941 -0.106 - 3TET C49 94 4.296 4.017 -0.052 - 3TET C50 95 4.294 4.060 0.085 - 3TET C51 96 4.270 3.974 0.195 - 3TET C52 97 4.278 4.019 0.326 - 3TET C53 98 4.304 4.150 0.355 - 3TET O6 99 4.299 4.176 0.490 - 3TET C54 100 4.254 4.308 0.534 - 3TET C55 101 4.322 4.239 0.250 - 3TET C56 102 4.315 4.195 0.116 - 3TET C57 103 4.247 3.829 0.173 - 3TET C58 104 4.327 3.751 0.091 - 3TET C59 105 4.306 3.613 0.077 - 3TET C60 106 4.185 3.559 0.137 - 3TET C61 107 4.109 3.637 0.223 - 3TET C62 108 4.145 3.769 0.248 - 3TET C63 109 3.974 3.578 0.271 - 3TET N3 110 3.873 3.642 0.191 - 3TET C64 111 3.941 3.615 0.416 - 3TET C65 112 4.400 4.053 -0.135 - 3TET C66 113 4.398 4.020 -0.266 - 3TET H39 114 4.101 3.850 -0.275 - 3TET H40 115 4.103 3.928 -0.041 - 3TET H41 116 4.255 3.954 0.409 - 3TET H42 117 4.241 4.310 0.642 - 3TET H43 118 4.154 4.324 0.492 - 3TET H44 119 4.323 4.389 0.512 - 3TET H45 120 4.352 4.340 0.277 - 3TET H46 121 4.331 4.261 0.031 - 3TET H47 122 4.416 3.787 0.042 - 3TET H48 123 4.362 3.549 0.010 - 3TET H49 124 4.156 3.455 0.121 - 3TET H50 125 4.097 3.835 0.319 - 3TET H51 126 3.969 3.470 0.252 - 3TET H52 127 3.872 3.744 0.198 - 3TET H53 128 4.009 3.566 0.487 - 3TET H54 129 3.845 3.574 0.450 - 3TET H55 130 3.934 3.723 0.431 - 3TET H56 131 4.489 4.106 -0.102 - 3TET H57 132 4.479 4.051 -0.330 - 4TET C67 133 3.797 3.588 0.088 - 4TET O7 134 3.784 3.465 0.077 - 4TET C68 135 3.722 3.680 -0.007 - 4TET C69 136 3.618 3.627 -0.080 - 4TET C70 137 3.553 3.703 -0.182 - 4TET C71 138 3.588 3.834 -0.206 - 4TET C72 139 3.511 3.914 -0.291 - 4TET C73 140 3.476 4.052 -0.266 - 4TET C74 141 3.410 4.130 -0.364 - 4TET C75 142 3.384 4.068 -0.487 - 4TET O8 143 3.316 4.146 -0.576 - 4TET C76 144 3.399 4.241 -0.655 - 4TET C77 145 3.408 3.932 -0.510 - 4TET C78 146 3.468 3.860 -0.411 - 4TET C79 147 3.497 4.118 -0.135 - 4TET C80 148 3.537 4.250 -0.140 - 4TET C81 149 3.565 4.319 -0.018 - 4TET C82 150 3.542 4.255 0.103 - 4TET C83 151 3.498 4.123 0.111 - 4TET C84 152 3.475 4.054 -0.012 - 4TET C85 153 3.486 4.051 0.244 - 4TET N4 154 3.597 3.957 0.251 - 4TET C86 155 3.344 3.978 0.261 - 4TET C87 156 3.691 3.889 -0.125 - 4TET C88 157 3.756 3.811 -0.030 - 4TET H58 158 3.591 3.523 -0.063 - 4TET H59 159 3.474 3.649 -0.231 - 4TET H60 160 3.381 4.230 -0.336 - 4TET H61 161 3.505 4.215 -0.653 - 4TET H62 162 3.397 4.346 -0.625 - 4TET H63 163 3.361 4.234 -0.757 - 4TET H64 164 3.383 3.889 -0.606 - 4TET H65 165 3.477 3.755 -0.433 - 4TET H66 166 3.554 4.309 -0.230 - 4TET H67 167 3.605 4.419 -0.006 - 4TET H68 168 3.571 4.297 0.199 - 4TET H69 169 3.442 3.951 -0.006 - 4TET H70 170 3.490 4.124 0.325 - 4TET H71 171 3.591 3.881 0.184 - 4TET H72 172 3.334 3.940 0.363 - 4TET H73 173 3.336 3.882 0.208 - 4TET H74 174 3.261 4.046 0.242 - 4TET H75 175 3.718 3.993 -0.141 - 4TET H76 176 3.842 3.845 0.027 - 5CAP C89 177 4.203 2.995 1.056 - 5CAP O9 178 4.211 2.936 0.930 - 5CAP H77 179 4.272 2.946 1.126 - 5CAP H78 180 4.101 2.995 1.096 - 5CAP H79 181 4.229 3.100 1.051 - 6CAP C90 182 3.912 4.092 0.517 - 6CAP C91 183 3.843 4.166 0.402 - 6CAP C92 184 3.944 4.176 0.290 - 6CAP C93 185 3.803 4.296 0.460 - 6CAP O10 186 3.724 4.106 0.368 - 6CAP C94 187 3.717 3.985 0.310 - 6CAP O11 188 3.811 3.908 0.297 - 6CAP H80 189 3.846 4.066 0.601 - 6CAP H81 190 3.995 4.150 0.556 - 6CAP H82 191 3.961 3.998 0.493 - 6CAP H83 192 3.894 4.213 0.200 - 6CAP H84 193 3.980 4.078 0.257 - 6CAP H85 194 4.025 4.248 0.306 - 6CAP H86 195 3.737 4.282 0.545 - 6CAP H87 196 3.896 4.349 0.482 - 6CAP H88 197 3.754 4.359 0.384 - 4.32844 4.32844 4.32844 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46600.0 - 197 - 1TET C1 1 4.309 2.957 0.788 - 1TET O1 2 4.248 3.052 0.827 - 1TET C2 3 4.263 2.881 0.669 - 1TET C3 4 4.137 2.907 0.619 - 1TET C4 5 4.091 2.843 0.506 - 1TET C5 6 4.165 2.744 0.445 - 1TET C6 7 4.110 2.663 0.330 - 1TET C7 8 4.049 2.729 0.214 - 1TET C8 9 3.996 2.645 0.119 - 1TET C9 10 3.999 2.507 0.121 - 1TET O2 11 3.955 2.430 0.019 - 1TET C10 12 3.969 2.476 -0.118 - 1TET C11 13 4.051 2.450 0.236 - 1TET C12 14 4.114 2.526 0.338 - 1TET C13 15 4.040 2.874 0.193 - 1TET C14 16 4.153 2.955 0.204 - 1TET C15 17 4.135 3.090 0.175 - 1TET C16 18 4.012 3.142 0.133 - 1TET C17 19 3.903 3.058 0.117 - 1TET C18 20 3.919 2.922 0.150 - 1TET C19 21 3.770 3.115 0.077 - 1TET N1 22 3.776 3.199 -0.045 - 1TET C20 23 3.710 3.201 0.193 - 1TET C21 24 4.290 2.710 0.498 - 1TET C22 25 4.338 2.777 0.612 - 1TET H1 26 4.067 2.976 0.666 - 1TET H2 27 3.992 2.863 0.466 - 1TET H3 28 3.955 2.693 0.031 - 1TET H4 29 3.932 2.395 -0.183 - 1TET H5 30 4.070 2.499 -0.153 - 1TET H6 31 3.905 2.563 -0.136 - 1TET H7 32 4.056 2.342 0.237 - 1TET H8 33 4.141 2.464 0.424 - 1TET H9 34 4.246 2.912 0.240 - 1TET H10 35 4.222 3.152 0.192 - 1TET H11 36 3.996 3.250 0.120 - 1TET H12 37 3.836 2.853 0.147 - 1TET H13 38 3.695 3.035 0.066 - 1TET H14 39 3.802 3.298 -0.041 - 1TET H15 40 3.691 3.140 0.281 - 1TET H16 41 3.610 3.233 0.166 - 1TET H17 42 3.783 3.279 0.221 - 1TET H18 43 4.357 2.636 0.457 - 1TET H19 44 4.436 2.745 0.650 - 2TET C23 45 3.725 3.156 -0.171 - 2TET O3 46 3.701 3.038 -0.185 - 2TET C24 47 3.695 3.258 -0.275 - 2TET C25 48 3.755 3.382 -0.274 - 2TET C26 49 3.732 3.474 -0.371 - 2TET C27 50 3.646 3.455 -0.478 - 2TET C28 51 3.631 3.554 -0.588 - 2TET C29 52 3.740 3.609 -0.657 - 2TET C30 53 3.710 3.700 -0.764 - 2TET C31 54 3.580 3.729 -0.807 - 2TET O4 55 3.541 3.791 -0.924 - 2TET C32 56 3.649 3.846 -0.998 - 2TET C33 57 3.475 3.670 -0.734 - 2TET C34 58 3.505 3.585 -0.632 - 2TET C35 59 3.880 3.558 -0.638 - 2TET C36 60 3.922 3.427 -0.606 - 2TET C37 61 4.057 3.395 -0.593 - 2TET C38 62 4.159 3.493 -0.608 - 2TET C39 63 4.125 3.622 -0.641 - 2TET C40 64 3.988 3.648 -0.657 - 2TET C41 65 4.231 3.727 -0.646 - 2TET N2 66 4.226 3.808 -0.519 - 2TET C42 67 4.208 3.817 -0.767 - 2TET C43 68 3.580 3.329 -0.481 - 2TET C44 69 3.603 3.237 -0.380 - 2TET H20 70 3.831 3.404 -0.200 - 2TET H21 71 3.791 3.566 -0.368 - 2TET H22 72 3.791 3.740 -0.823 - 2TET H23 73 3.718 3.908 -0.941 - 2TET H24 74 3.594 3.909 -1.068 - 2TET H25 75 3.699 3.763 -1.048 - 2TET H26 76 3.371 3.689 -0.762 - 2TET H27 77 3.419 3.534 -0.590 - 2TET H28 78 3.848 3.349 -0.592 - 2TET H29 79 4.076 3.290 -0.579 - 2TET H30 80 4.265 3.476 -0.593 - 2TET H31 81 3.965 3.751 -0.681 - 2TET H32 82 4.329 3.680 -0.655 - 2TET H33 83 4.164 3.770 -0.447 - 2TET H34 84 4.212 3.763 -0.862 - 2TET H35 85 4.291 3.888 -0.779 - 2TET H36 86 4.113 3.870 -0.763 - 2TET H37 87 3.520 3.305 -0.568 - 2TET H38 88 3.561 3.138 -0.394 - 3TET C45 89 4.315 3.903 -0.482 - 3TET O5 90 4.405 3.940 -0.553 - 3TET C46 91 4.312 3.956 -0.343 - 3TET C47 92 4.194 3.940 -0.265 - 3TET C48 93 4.191 3.981 -0.127 - 3TET C49 94 4.299 4.052 -0.072 - 3TET C50 95 4.284 4.112 0.058 - 3TET C51 96 4.260 4.041 0.177 - 3TET C52 97 4.235 4.105 0.304 - 3TET C53 98 4.259 4.243 0.313 - 3TET O6 99 4.247 4.311 0.426 - 3TET C54 100 4.295 4.246 0.549 - 3TET C55 101 4.290 4.313 0.190 - 3TET C56 102 4.304 4.245 0.069 - 3TET C57 103 4.251 3.897 0.164 - 3TET C58 104 4.363 3.822 0.125 - 3TET C59 105 4.363 3.687 0.119 - 3TET C60 106 4.243 3.615 0.160 - 3TET C61 107 4.123 3.686 0.201 - 3TET C62 108 4.130 3.830 0.201 - 3TET C63 109 3.994 3.616 0.231 - 3TET N3 110 3.894 3.678 0.149 - 3TET C64 111 3.960 3.616 0.381 - 3TET C65 112 4.411 4.077 -0.154 - 3TET C66 113 4.423 4.020 -0.281 - 3TET H39 114 4.104 3.898 -0.309 - 3TET H40 115 4.103 3.976 -0.063 - 3TET H41 116 4.208 4.038 0.384 - 3TET H42 117 4.338 4.319 0.617 - 3TET H43 118 4.377 4.177 0.532 - 3TET H44 119 4.210 4.192 0.591 - 3TET H45 120 4.310 4.420 0.187 - 3TET H46 121 4.326 4.307 -0.017 - 3TET H47 122 4.451 3.878 0.096 - 3TET H48 123 4.454 3.634 0.095 - 3TET H49 124 4.245 3.507 0.161 - 3TET H50 125 4.043 3.888 0.231 - 3TET H51 126 4.016 3.511 0.209 - 3TET H52 127 3.883 3.779 0.162 - 3TET H53 128 3.996 3.708 0.427 - 3TET H54 129 4.009 3.531 0.429 - 3TET H55 130 3.851 3.610 0.396 - 3TET H56 131 4.501 4.127 -0.120 - 3TET H57 132 4.522 4.031 -0.325 - 4TET C67 133 3.818 3.619 0.046 - 4TET O7 134 3.815 3.498 0.033 - 4TET C68 135 3.729 3.707 -0.032 - 4TET C69 136 3.618 3.659 -0.092 - 4TET C70 137 3.538 3.741 -0.179 - 4TET C71 138 3.567 3.872 -0.208 - 4TET C72 139 3.486 3.950 -0.307 - 4TET C73 140 3.428 4.077 -0.279 - 4TET C74 141 3.353 4.146 -0.375 - 4TET C75 142 3.336 4.092 -0.504 - 4TET O8 143 3.260 4.170 -0.586 - 4TET C76 144 3.266 4.146 -0.729 - 4TET C77 145 3.388 3.964 -0.536 - 4TET C78 146 3.463 3.900 -0.437 - 4TET C79 147 3.454 4.149 -0.151 - 4TET C80 148 3.510 4.279 -0.158 - 4TET C81 149 3.524 4.351 -0.037 - 4TET C82 150 3.499 4.290 0.088 - 4TET C83 151 3.454 4.161 0.096 - 4TET C84 152 3.423 4.095 -0.027 - 4TET C85 153 3.444 4.082 0.226 - 4TET N4 154 3.555 3.991 0.225 - 4TET C86 155 3.316 4.001 0.244 - 4TET C87 156 3.685 3.920 -0.149 - 4TET C88 157 3.763 3.840 -0.061 - 4TET H58 158 3.599 3.552 -0.088 - 4TET H59 159 3.453 3.691 -0.223 - 4TET H60 160 3.303 4.240 -0.357 - 4TET H61 161 3.369 4.156 -0.763 - 4TET H62 162 3.223 4.233 -0.779 - 4TET H63 163 3.230 4.048 -0.763 - 4TET H64 164 3.375 3.917 -0.633 - 4TET H65 165 3.511 3.806 -0.462 - 4TET H66 166 3.536 4.327 -0.252 - 4TET H67 167 3.566 4.451 -0.041 - 4TET H68 168 3.519 4.354 0.174 - 4TET H69 169 3.387 3.993 -0.023 - 4TET H70 170 3.455 4.154 0.307 - 4TET H71 171 3.588 3.953 0.136 - 4TET H72 172 3.295 3.935 0.160 - 4TET H73 173 3.236 4.076 0.254 - 4TET H74 174 3.327 3.943 0.336 - 4TET H75 175 3.723 4.016 -0.184 - 4TET H76 176 3.854 3.884 -0.019 - 5CAP C89 177 4.480 2.979 0.956 - 5CAP O9 178 4.422 2.907 0.848 - 5CAP H77 179 4.406 2.991 1.036 - 5CAP H78 180 4.496 3.082 0.921 - 5CAP H79 181 4.575 2.939 0.990 - 6CAP C90 182 3.814 3.953 0.583 - 6CAP C91 183 3.759 4.081 0.517 - 6CAP C92 184 3.877 4.146 0.450 - 6CAP C93 185 3.703 4.173 0.626 - 6CAP O10 186 3.645 4.056 0.433 - 6CAP C94 187 3.658 3.995 0.316 - 6CAP O11 188 3.753 3.926 0.273 - 6CAP H80 189 3.867 3.889 0.511 - 6CAP H81 190 3.729 3.895 0.616 - 6CAP H82 191 3.878 3.972 0.670 - 6CAP H83 192 3.850 4.211 0.367 - 6CAP H84 193 3.944 4.071 0.405 - 6CAP H85 194 3.934 4.202 0.525 - 6CAP H86 195 3.659 4.264 0.583 - 6CAP H87 196 3.629 4.115 0.683 - 6CAP H88 197 3.771 4.204 0.705 - 4.32482 4.32482 4.32482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48200.0 - 197 - 1TET C1 1 3.774 3.010 0.591 - 1TET O1 2 3.814 3.082 0.682 - 1TET C2 3 3.871 2.942 0.502 - 1TET C3 4 3.830 2.859 0.397 - 1TET C4 5 3.923 2.792 0.323 - 1TET C5 6 4.066 2.799 0.348 - 1TET C6 7 4.161 2.716 0.281 - 1TET C7 8 4.177 2.722 0.143 - 1TET C8 9 4.273 2.640 0.079 - 1TET C9 10 4.353 2.549 0.154 - 1TET O2 11 4.440 2.474 0.082 - 1TET C10 12 4.503 2.360 0.148 - 1TET C11 13 4.336 2.549 0.294 - 1TET C12 14 4.245 2.628 0.356 - 1TET C13 15 4.086 2.805 0.059 - 1TET C14 16 4.078 2.949 0.063 - 1TET C15 17 3.987 3.023 -0.008 - 1TET C16 18 3.905 2.956 -0.104 - 1TET C17 19 3.905 2.817 -0.114 - 1TET C18 20 4.001 2.744 -0.036 - 1TET C19 21 3.796 2.742 -0.195 - 1TET N1 22 3.773 2.821 -0.315 - 1TET C20 23 3.662 2.737 -0.123 - 1TET C21 24 4.106 2.872 0.467 - 1TET C22 25 4.010 2.949 0.533 - 1TET H1 26 3.726 2.836 0.373 - 1TET H2 27 3.889 2.745 0.231 - 1TET H3 28 4.286 2.646 -0.029 - 1TET H4 29 4.425 2.291 0.179 - 1TET H5 30 4.564 2.390 0.233 - 1TET H6 31 4.563 2.310 0.071 - 1TET H7 32 4.399 2.484 0.353 - 1TET H8 33 4.246 2.623 0.465 - 1TET H9 34 4.135 3.009 0.134 - 1TET H10 35 3.980 3.130 0.009 - 1TET H11 36 3.824 3.012 -0.150 - 1TET H12 37 4.013 2.636 -0.046 - 1TET H13 38 3.832 2.640 -0.212 - 1TET H14 39 3.736 2.914 -0.300 - 1TET H15 40 3.591 2.674 -0.179 - 1TET H16 41 3.612 2.833 -0.103 - 1TET H17 42 3.684 2.687 -0.029 - 1TET H18 43 4.210 2.875 0.499 - 1TET H19 44 4.042 3.002 0.622 - 2TET C23 45 3.809 2.786 -0.443 - 2TET O3 46 3.851 2.673 -0.471 - 2TET C24 47 3.816 2.898 -0.544 - 2TET C25 48 3.738 3.017 -0.530 - 2TET C26 49 3.751 3.122 -0.620 - 2TET C27 50 3.838 3.106 -0.733 - 2TET C28 51 3.857 3.221 -0.831 - 2TET C29 52 3.864 3.364 -0.794 - 2TET C30 53 3.850 3.459 -0.893 - 2TET C31 54 3.838 3.425 -1.029 - 2TET O4 55 3.832 3.515 -1.130 - 2TET C32 56 3.813 3.653 -1.102 - 2TET C33 57 3.836 3.293 -1.066 - 2TET C34 58 3.841 3.188 -0.969 - 2TET C35 59 3.888 3.412 -0.656 - 2TET C36 60 3.965 3.344 -0.577 - 2TET C37 61 3.979 3.373 -0.440 - 2TET C38 62 3.917 3.482 -0.385 - 2TET C39 63 3.831 3.561 -0.469 - 2TET C40 64 3.820 3.516 -0.607 - 2TET C41 65 3.756 3.680 -0.415 - 2TET N2 66 3.848 3.755 -0.329 - 2TET C42 67 3.642 3.643 -0.319 - 2TET C43 68 3.897 2.979 -0.753 - 2TET C44 69 3.891 2.879 -0.655 - 2TET H20 70 3.667 3.041 -0.453 - 2TET H21 71 3.692 3.212 -0.603 - 2TET H22 72 3.842 3.563 -0.868 - 2TET H23 73 3.727 3.676 -1.039 - 2TET H24 74 3.807 3.719 -1.189 - 2TET H25 75 3.901 3.687 -1.046 - 2TET H26 76 3.821 3.261 -1.169 - 2TET H27 77 3.830 3.083 -0.996 - 2TET H28 78 4.014 3.250 -0.603 - 2TET H29 79 4.021 3.298 -0.375 - 2TET H30 80 3.922 3.504 -0.279 - 2TET H31 81 3.762 3.589 -0.664 - 2TET H32 82 3.723 3.738 -0.502 - 2TET H33 83 3.915 3.699 -0.273 - 2TET H34 84 3.676 3.590 -0.228 - 2TET H35 85 3.570 3.575 -0.366 - 2TET H36 86 3.594 3.737 -0.296 - 2TET H37 87 3.947 2.957 -0.846 - 2TET H38 88 3.954 2.792 -0.670 - 3TET C45 89 3.859 3.885 -0.311 - 3TET O5 90 3.774 3.958 -0.369 - 3TET C46 91 3.966 3.948 -0.228 - 3TET C47 92 4.080 3.877 -0.168 - 3TET C48 93 4.169 3.941 -0.082 - 3TET C49 94 4.147 4.075 -0.042 - 3TET C50 95 4.248 4.151 0.037 - 3TET C51 96 4.316 4.102 0.153 - 3TET C52 97 4.412 4.187 0.214 - 3TET C53 98 4.436 4.321 0.168 - 3TET O6 99 4.519 4.409 0.241 - 3TET C54 100 4.639 4.358 0.302 - 3TET C55 101 4.374 4.368 0.052 - 3TET C56 102 4.283 4.280 -0.013 - 3TET C57 103 4.294 3.971 0.217 - 3TET C58 104 4.402 3.887 0.235 - 3TET C59 105 4.390 3.753 0.272 - 3TET C60 106 4.267 3.702 0.294 - 3TET C61 107 4.153 3.785 0.297 - 3TET C62 108 4.166 3.918 0.248 - 3TET C63 109 4.019 3.729 0.334 - 3TET N3 110 3.913 3.803 0.273 - 3TET C64 111 3.996 3.723 0.487 - 3TET C65 112 4.032 4.148 -0.095 - 3TET C66 113 3.950 4.078 -0.185 - 3TET H39 114 4.102 3.773 -0.191 - 3TET H40 115 4.251 3.888 -0.033 - 3TET H41 116 4.459 4.149 0.303 - 3TET H42 117 4.684 4.271 0.254 - 3TET H43 118 4.621 4.330 0.407 - 3TET H44 119 4.722 4.430 0.302 - 3TET H45 120 4.391 4.466 0.009 - 3TET H46 121 4.243 4.320 -0.106 - 3TET H47 122 4.502 3.920 0.208 - 3TET H48 123 4.481 3.694 0.268 - 3TET H49 124 4.258 3.599 0.324 - 3TET H50 125 4.081 3.985 0.241 - 3TET H51 126 4.018 3.624 0.302 - 3TET H52 127 3.893 3.896 0.308 - 3TET H53 128 4.006 3.821 0.533 - 3TET H54 129 4.071 3.659 0.534 - 3TET H55 130 3.897 3.680 0.508 - 3TET H56 131 4.015 4.251 -0.068 - 3TET H57 132 3.864 4.135 -0.220 - 4TET C67 133 3.851 3.765 0.152 - 4TET O7 134 3.862 3.648 0.115 - 4TET C68 135 3.768 3.858 0.075 - 4TET C69 136 3.660 3.810 -0.002 - 4TET C70 137 3.556 3.902 -0.049 - 4TET C71 138 3.587 4.038 -0.051 - 4TET C72 139 3.492 4.132 -0.110 - 4TET C73 140 3.453 4.256 -0.057 - 4TET C74 141 3.370 4.340 -0.135 - 4TET C75 142 3.317 4.302 -0.259 - 4TET O8 143 3.240 4.387 -0.330 - 4TET C76 144 3.165 4.324 -0.440 - 4TET C77 145 3.348 4.176 -0.306 - 4TET C78 146 3.437 4.097 -0.239 - 4TET C79 147 3.505 4.312 0.070 - 4TET C80 148 3.553 4.445 0.073 - 4TET C81 149 3.613 4.498 0.185 - 4TET C82 150 3.618 4.428 0.303 - 4TET C83 151 3.572 4.295 0.306 - 4TET C84 152 3.510 4.239 0.192 - 4TET C85 153 3.581 4.210 0.430 - 4TET N4 154 3.683 4.103 0.428 - 4TET C86 155 3.445 4.146 0.466 - 4TET C87 156 3.704 4.082 0.012 - 4TET C88 157 3.787 3.992 0.078 - 4TET H58 158 3.644 3.701 -0.008 - 4TET H59 159 3.468 3.859 -0.096 - 4TET H60 160 3.338 4.438 -0.103 - 4TET H61 161 3.085 4.390 -0.474 - 4TET H62 162 3.113 4.231 -0.414 - 4TET H63 163 3.225 4.302 -0.529 - 4TET H64 164 3.320 4.130 -0.402 - 4TET H65 165 3.461 4.007 -0.297 - 4TET H66 166 3.543 4.510 -0.013 - 4TET H67 167 3.657 4.597 0.189 - 4TET H68 168 3.660 4.474 0.392 - 4TET H69 169 3.476 4.136 0.189 - 4TET H70 170 3.605 4.276 0.515 - 4TET H71 171 3.668 4.020 0.370 - 4TET H72 172 3.444 4.084 0.556 - 4TET H73 173 3.401 4.080 0.391 - 4TET H74 174 3.369 4.223 0.485 - 4TET H75 175 3.731 4.186 -0.001 - 4TET H76 176 3.877 4.026 0.130 - 5CAP C89 177 3.545 3.048 0.659 - 5CAP O9 178 3.643 2.993 0.565 - 5CAP H77 179 3.448 3.054 0.605 - 5CAP H78 180 3.567 3.148 0.698 - 5CAP H79 181 3.528 2.985 0.746 - 6CAP C90 182 3.981 4.299 0.263 - 6CAP C91 183 3.981 4.307 0.417 - 6CAP C92 184 3.987 4.450 0.466 - 6CAP C93 185 4.108 4.235 0.467 - 6CAP O10 186 3.854 4.256 0.474 - 6CAP C94 187 3.818 4.131 0.451 - 6CAP O11 188 3.890 4.035 0.437 - 6CAP H80 189 3.984 4.193 0.236 - 6CAP H81 190 4.074 4.345 0.227 - 6CAP H82 191 3.889 4.343 0.223 - 6CAP H83 192 3.913 4.511 0.413 - 6CAP H84 193 4.085 4.494 0.439 - 6CAP H85 194 3.971 4.450 0.574 - 6CAP H86 195 4.118 4.138 0.419 - 6CAP H87 196 4.193 4.292 0.429 - 6CAP H88 197 4.119 4.233 0.576 - 4.31526 4.31526 4.31526 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48800.0 - 197 - 1TET C1 1 4.350 2.976 0.724 - 1TET O1 2 4.289 3.076 0.759 - 1TET C2 3 4.292 2.893 0.612 - 1TET C3 4 4.162 2.923 0.564 - 1TET C4 5 4.102 2.840 0.465 - 1TET C5 6 4.165 2.733 0.413 - 1TET C6 7 4.109 2.659 0.292 - 1TET C7 8 4.048 2.716 0.180 - 1TET C8 9 4.011 2.628 0.073 - 1TET C9 10 4.032 2.490 0.073 - 1TET O2 11 3.991 2.407 -0.026 - 1TET C10 12 3.982 2.455 -0.155 - 1TET C11 13 4.086 2.432 0.184 - 1TET C12 14 4.120 2.516 0.294 - 1TET C13 15 4.031 2.869 0.158 - 1TET C14 16 4.142 2.949 0.155 - 1TET C15 17 4.136 3.087 0.125 - 1TET C16 18 4.006 3.142 0.114 - 1TET C17 19 3.888 3.063 0.125 - 1TET C18 20 3.905 2.923 0.139 - 1TET C19 21 3.752 3.123 0.116 - 1TET N1 22 3.750 3.206 -0.009 - 1TET C20 23 3.716 3.207 0.237 - 1TET C21 24 4.297 2.703 0.458 - 1TET C22 25 4.360 2.782 0.555 - 1TET H1 26 4.112 3.010 0.607 - 1TET H2 27 4.005 2.872 0.428 - 1TET H3 28 3.966 2.673 -0.016 - 1TET H4 29 3.881 2.468 -0.194 - 1TET H5 30 4.027 2.373 -0.213 - 1TET H6 31 4.043 2.544 -0.172 - 1TET H7 32 4.093 2.324 0.196 - 1TET H8 33 4.161 2.470 0.383 - 1TET H9 34 4.239 2.908 0.176 - 1TET H10 35 4.222 3.152 0.115 - 1TET H11 36 4.010 3.249 0.090 - 1TET H12 37 3.811 2.870 0.124 - 1TET H13 38 3.678 3.043 0.113 - 1TET H14 39 3.797 3.297 -0.013 - 1TET H15 40 3.632 3.268 0.204 - 1TET H16 41 3.801 3.269 0.265 - 1TET H17 42 3.683 3.148 0.323 - 1TET H18 43 4.344 2.615 0.416 - 1TET H19 44 4.461 2.755 0.579 - 2TET C23 45 3.710 3.161 -0.128 - 2TET O3 46 3.665 3.045 -0.129 - 2TET C24 47 3.700 3.244 -0.244 - 2TET C25 48 3.756 3.373 -0.247 - 2TET C26 49 3.746 3.457 -0.358 - 2TET C27 50 3.685 3.411 -0.475 - 2TET C28 51 3.669 3.507 -0.588 - 2TET C29 52 3.768 3.583 -0.646 - 2TET C30 53 3.731 3.676 -0.746 - 2TET C31 54 3.600 3.694 -0.781 - 2TET O4 55 3.586 3.802 -0.871 - 2TET C32 56 3.468 3.797 -0.950 - 2TET C33 57 3.506 3.618 -0.721 - 2TET C34 58 3.536 3.530 -0.625 - 2TET C35 59 3.916 3.562 -0.619 - 2TET C36 60 3.981 3.441 -0.623 - 2TET C37 61 4.120 3.428 -0.613 - 2TET C38 62 4.206 3.539 -0.614 - 2TET C39 63 4.145 3.667 -0.609 - 2TET C40 64 4.001 3.675 -0.601 - 2TET C41 65 4.237 3.786 -0.612 - 2TET N2 66 4.239 3.844 -0.482 - 2TET C42 67 4.202 3.886 -0.722 - 2TET C43 68 3.644 3.278 -0.483 - 2TET C44 69 3.638 3.201 -0.364 - 2TET H20 70 3.805 3.409 -0.157 - 2TET H21 71 3.784 3.559 -0.349 - 2TET H22 72 3.814 3.735 -0.787 - 2TET H23 73 3.472 3.706 -1.008 - 2TET H24 74 3.470 3.881 -1.021 - 2TET H25 75 3.382 3.819 -0.886 - 2TET H26 76 3.399 3.642 -0.722 - 2TET H27 77 3.456 3.469 -0.584 - 2TET H28 78 3.922 3.350 -0.626 - 2TET H29 79 4.166 3.330 -0.619 - 2TET H30 80 4.314 3.524 -0.612 - 2TET H31 81 3.952 3.772 -0.592 - 2TET H32 82 4.339 3.751 -0.629 - 2TET H33 83 4.160 3.830 -0.420 - 2TET H34 84 4.210 3.831 -0.816 - 2TET H35 85 4.265 3.976 -0.730 - 2TET H36 86 4.098 3.916 -0.721 - 2TET H37 87 3.606 3.245 -0.578 - 2TET H38 88 3.590 3.105 -0.362 - 3TET C45 89 4.354 3.902 -0.425 - 3TET O5 90 4.460 3.913 -0.492 - 3TET C46 91 4.345 3.940 -0.284 - 3TET C47 92 4.227 3.917 -0.218 - 3TET C48 93 4.218 3.943 -0.082 - 3TET C49 94 4.322 3.998 -0.006 - 3TET C50 95 4.297 4.054 0.126 - 3TET C51 96 4.239 3.983 0.234 - 3TET C52 97 4.212 4.048 0.355 - 3TET C53 98 4.237 4.185 0.373 - 3TET O6 99 4.202 4.255 0.486 - 3TET C54 100 4.235 4.186 0.610 - 3TET C55 101 4.307 4.250 0.275 - 3TET C56 102 4.332 4.186 0.151 - 3TET C57 103 4.196 3.842 0.219 - 3TET C58 104 4.284 3.743 0.165 - 3TET C59 105 4.244 3.609 0.154 - 3TET C60 106 4.128 3.563 0.206 - 3TET C61 107 4.033 3.655 0.259 - 3TET C62 108 4.072 3.791 0.264 - 3TET C63 109 3.899 3.603 0.305 - 3TET N3 110 3.795 3.656 0.222 - 3TET C64 111 3.885 3.645 0.449 - 3TET C65 112 4.444 4.017 -0.078 - 3TET C66 113 4.450 3.998 -0.214 - 3TET H39 114 4.144 3.862 -0.260 - 3TET H40 115 4.125 3.918 -0.034 - 3TET H41 116 4.170 3.993 0.438 - 3TET H42 117 4.179 4.098 0.640 - 3TET H43 118 4.224 4.266 0.684 - 3TET H44 119 4.339 4.152 0.618 - 3TET H45 120 4.348 4.350 0.289 - 3TET H46 121 4.383 4.244 0.075 - 3TET H47 122 4.381 3.771 0.124 - 3TET H48 123 4.316 3.541 0.109 - 3TET H49 124 4.102 3.457 0.212 - 3TET H50 125 3.998 3.857 0.309 - 3TET H51 126 3.907 3.495 0.300 - 3TET H52 127 3.780 3.755 0.238 - 3TET H53 128 3.979 3.613 0.496 - 3TET H54 129 3.793 3.602 0.490 - 3TET H55 130 3.872 3.752 0.462 - 3TET H56 131 4.527 4.055 -0.019 - 3TET H57 132 4.542 4.009 -0.270 - 4TET C67 133 3.768 3.610 0.096 - 4TET O7 134 3.778 3.487 0.077 - 4TET C68 135 3.710 3.697 -0.006 - 4TET C69 136 3.607 3.644 -0.088 - 4TET C70 137 3.546 3.722 -0.188 - 4TET C71 138 3.582 3.857 -0.213 - 4TET C72 139 3.516 3.931 -0.317 - 4TET C73 140 3.473 4.061 -0.289 - 4TET C74 141 3.408 4.137 -0.388 - 4TET C75 142 3.368 4.078 -0.510 - 4TET O8 143 3.292 4.149 -0.604 - 4TET C76 144 3.180 4.091 -0.668 - 4TET C77 145 3.402 3.943 -0.533 - 4TET C78 146 3.478 3.871 -0.438 - 4TET C79 147 3.500 4.141 -0.172 - 4TET C80 148 3.578 4.267 -0.183 - 4TET C81 149 3.595 4.343 -0.065 - 4TET C82 150 3.547 4.296 0.058 - 4TET C83 151 3.485 4.173 0.073 - 4TET C84 152 3.452 4.102 -0.043 - 4TET C85 153 3.445 4.117 0.209 - 4TET N4 154 3.538 4.018 0.238 - 4TET C86 155 3.299 4.077 0.221 - 4TET C87 156 3.683 3.907 -0.131 - 4TET C88 157 3.745 3.831 -0.030 - 4TET H58 158 3.569 3.547 -0.062 - 4TET H59 159 3.475 3.661 -0.242 - 4TET H60 160 3.380 4.240 -0.372 - 4TET H61 161 3.111 4.167 -0.707 - 4TET H62 162 3.130 4.036 -0.586 - 4TET H63 163 3.212 4.021 -0.744 - 4TET H64 164 3.373 3.891 -0.623 - 4TET H65 165 3.501 3.766 -0.453 - 4TET H66 166 3.621 4.297 -0.278 - 4TET H67 167 3.643 4.439 -0.065 - 4TET H68 168 3.567 4.348 0.151 - 4TET H69 169 3.402 4.005 -0.037 - 4TET H70 170 3.457 4.207 0.271 - 4TET H71 171 3.527 3.937 0.177 - 4TET H72 172 3.280 4.052 0.326 - 4TET H73 173 3.278 3.995 0.150 - 4TET H74 174 3.240 4.165 0.193 - 4TET H75 175 3.717 4.008 -0.148 - 4TET H76 176 3.820 3.881 0.031 - 5CAP C89 177 4.520 3.001 0.886 - 5CAP O9 178 4.470 2.938 0.770 - 5CAP H77 179 4.620 2.970 0.918 - 5CAP H78 180 4.456 2.984 0.973 - 5CAP H79 181 4.526 3.108 0.869 - 6CAP C90 182 3.891 4.136 0.487 - 6CAP C91 183 3.817 4.205 0.372 - 6CAP C92 184 3.890 4.199 0.231 - 6CAP C93 185 3.790 4.356 0.411 - 6CAP O10 186 3.682 4.156 0.362 - 6CAP C94 187 3.660 4.038 0.301 - 6CAP O11 188 3.728 3.940 0.309 - 6CAP H80 189 3.815 4.118 0.564 - 6CAP H81 190 3.972 4.202 0.521 - 6CAP H82 191 3.929 4.039 0.454 - 6CAP H83 192 3.905 4.095 0.200 - 6CAP H84 193 3.988 4.249 0.239 - 6CAP H85 194 3.838 4.261 0.158 - 6CAP H86 195 3.762 4.378 0.514 - 6CAP H87 196 3.879 4.416 0.390 - 6CAP H88 197 3.711 4.391 0.345 - 4.32018 4.32018 4.32018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 49400.0 - 197 - 1TET C1 1 4.334 2.875 0.707 - 1TET O1 2 4.274 2.955 0.783 - 1TET C2 3 4.260 2.812 0.596 - 1TET C3 4 4.120 2.823 0.581 - 1TET C4 5 4.053 2.771 0.468 - 1TET C5 6 4.127 2.715 0.367 - 1TET C6 7 4.057 2.664 0.248 - 1TET C7 8 3.992 2.743 0.154 - 1TET C8 9 3.937 2.691 0.041 - 1TET C9 10 3.931 2.553 0.017 - 1TET O2 11 3.867 2.510 -0.097 - 1TET C10 12 3.821 2.377 -0.118 - 1TET C11 13 3.990 2.475 0.113 - 1TET C12 14 4.054 2.527 0.225 - 1TET C13 15 3.986 2.893 0.164 - 1TET C14 16 4.109 2.962 0.190 - 1TET C15 17 4.105 3.100 0.184 - 1TET C16 18 3.983 3.169 0.153 - 1TET C17 19 3.860 3.102 0.134 - 1TET C18 20 3.863 2.958 0.141 - 1TET C19 21 3.734 3.185 0.120 - 1TET N1 22 3.748 3.262 -0.006 - 1TET C20 23 3.703 3.276 0.237 - 1TET C21 24 4.266 2.693 0.384 - 1TET C22 25 4.329 2.737 0.498 - 1TET H1 26 4.060 2.879 0.653 - 1TET H2 27 3.947 2.789 0.452 - 1TET H3 28 3.883 2.760 -0.023 - 1TET H4 29 3.901 2.306 -0.135 - 1TET H5 30 3.756 2.379 -0.207 - 1TET H6 31 3.766 2.347 -0.029 - 1TET H7 32 3.999 2.367 0.109 - 1TET H8 33 4.105 2.457 0.291 - 1TET H9 34 4.198 2.910 0.222 - 1TET H10 35 4.197 3.155 0.201 - 1TET H11 36 3.989 3.277 0.146 - 1TET H12 37 3.768 2.908 0.124 - 1TET H13 38 3.648 3.121 0.097 - 1TET H14 39 3.809 3.344 -0.007 - 1TET H15 40 3.780 3.344 0.273 - 1TET H16 41 3.665 3.209 0.315 - 1TET H17 42 3.621 3.342 0.205 - 1TET H18 43 4.331 2.646 0.310 - 1TET H19 44 4.436 2.718 0.508 - 2TET C23 45 3.676 3.237 -0.123 - 2TET O3 46 3.605 3.137 -0.127 - 2TET C24 47 3.688 3.316 -0.245 - 2TET C25 48 3.784 3.416 -0.266 - 2TET C26 49 3.791 3.488 -0.381 - 2TET C27 50 3.695 3.473 -0.485 - 2TET C28 51 3.700 3.557 -0.607 - 2TET C29 52 3.822 3.594 -0.670 - 2TET C30 53 3.815 3.672 -0.785 - 2TET C31 54 3.690 3.713 -0.844 - 2TET O4 55 3.697 3.785 -0.964 - 2TET C32 56 3.687 3.925 -0.931 - 2TET C33 57 3.576 3.668 -0.787 - 2TET C34 58 3.579 3.594 -0.671 - 2TET C35 59 3.960 3.550 -0.640 - 2TET C36 60 3.986 3.416 -0.621 - 2TET C37 61 4.121 3.373 -0.604 - 2TET C38 62 4.222 3.466 -0.611 - 2TET C39 63 4.193 3.607 -0.620 - 2TET C40 64 4.061 3.648 -0.636 - 2TET C41 65 4.308 3.703 -0.625 - 2TET N2 66 4.297 3.788 -0.509 - 2TET C42 67 4.311 3.792 -0.754 - 2TET C43 68 3.601 3.374 -0.470 - 2TET C44 69 3.596 3.300 -0.351 - 2TET H20 70 3.864 3.432 -0.193 - 2TET H21 71 3.866 3.564 -0.395 - 2TET H22 72 3.904 3.700 -0.841 - 2TET H23 73 3.659 3.984 -1.018 - 2TET H24 74 3.784 3.967 -0.901 - 2TET H25 75 3.618 3.946 -0.849 - 2TET H26 76 3.478 3.690 -0.829 - 2TET H27 77 3.486 3.558 -0.628 - 2TET H28 78 3.907 3.344 -0.638 - 2TET H29 79 4.137 3.267 -0.602 - 2TET H30 80 4.324 3.429 -0.600 - 2TET H31 81 4.037 3.754 -0.640 - 2TET H32 82 4.398 3.641 -0.628 - 2TET H33 83 4.205 3.807 -0.471 - 2TET H34 84 4.277 3.734 -0.840 - 2TET H35 85 4.412 3.830 -0.777 - 2TET H36 86 4.246 3.880 -0.744 - 2TET H37 87 3.521 3.363 -0.542 - 2TET H38 88 3.521 3.223 -0.331 - 3TET C45 89 4.402 3.865 -0.458 - 3TET O5 90 4.514 3.870 -0.511 - 3TET C46 91 4.374 3.941 -0.326 - 3TET C47 92 4.249 3.922 -0.250 - 3TET C48 93 4.226 3.992 -0.136 - 3TET C49 94 4.322 4.074 -0.088 - 3TET C50 95 4.302 4.139 0.046 - 3TET C51 96 4.265 4.066 0.163 - 3TET C52 97 4.244 4.136 0.279 - 3TET C53 98 4.261 4.273 0.288 - 3TET O6 99 4.230 4.331 0.411 - 3TET C54 100 4.191 4.468 0.413 - 3TET C55 101 4.300 4.343 0.180 - 3TET C56 102 4.320 4.281 0.059 - 3TET C57 103 4.250 3.918 0.168 - 3TET C58 104 4.353 3.838 0.123 - 3TET C59 105 4.353 3.702 0.134 - 3TET C60 106 4.244 3.636 0.187 - 3TET C61 107 4.137 3.711 0.244 - 3TET C62 108 4.148 3.857 0.231 - 3TET C63 109 4.013 3.641 0.305 - 3TET N3 110 3.891 3.681 0.236 - 3TET C64 111 4.000 3.674 0.459 - 3TET C65 112 4.443 4.100 -0.154 - 3TET C66 113 4.471 4.025 -0.270 - 3TET H39 114 4.172 3.862 -0.296 - 3TET H40 115 4.132 3.987 -0.082 - 3TET H41 116 4.222 4.083 0.371 - 3TET H42 117 4.262 4.533 0.361 - 3TET H43 118 4.200 4.503 0.517 - 3TET H44 119 4.087 4.489 0.386 - 3TET H45 120 4.317 4.450 0.185 - 3TET H46 121 4.346 4.343 -0.027 - 3TET H47 122 4.434 3.886 0.070 - 3TET H48 123 4.434 3.641 0.096 - 3TET H49 124 4.246 3.530 0.210 - 3TET H50 125 4.064 3.915 0.267 - 3TET H51 126 4.031 3.534 0.300 - 3TET H52 127 3.853 3.774 0.245 - 3TET H53 128 4.098 3.660 0.505 - 3TET H54 129 3.933 3.595 0.494 - 3TET H55 130 3.960 3.774 0.475 - 3TET H56 131 4.515 4.171 -0.117 - 3TET H57 132 4.567 4.020 -0.321 - 4TET C67 133 3.845 3.613 0.121 - 4TET O7 134 3.870 3.497 0.102 - 4TET C68 135 3.745 3.672 0.033 - 4TET C69 136 3.627 3.599 0.009 - 4TET C70 137 3.537 3.645 -0.089 - 4TET C71 138 3.550 3.770 -0.149 - 4TET C72 139 3.454 3.816 -0.254 - 4TET C73 140 3.404 3.946 -0.263 - 4TET C74 141 3.316 3.975 -0.365 - 4TET C75 142 3.278 3.886 -0.465 - 4TET O8 143 3.207 3.911 -0.572 - 4TET C76 144 3.142 4.038 -0.582 - 4TET C77 145 3.324 3.755 -0.453 - 4TET C78 146 3.411 3.721 -0.341 - 4TET C79 147 3.424 4.057 -0.166 - 4TET C80 148 3.458 4.184 -0.220 - 4TET C81 149 3.485 4.287 -0.141 - 4TET C82 150 3.480 4.271 -0.002 - 4TET C83 151 3.452 4.147 0.059 - 4TET C84 152 3.423 4.039 -0.028 - 4TET C85 153 3.470 4.134 0.208 - 4TET N4 154 3.559 4.027 0.238 - 4TET C86 155 3.335 4.106 0.277 - 4TET C87 156 3.666 3.845 -0.111 - 4TET C88 157 3.768 3.794 -0.025 - 4TET H58 158 3.616 3.500 0.050 - 4TET H59 159 3.456 3.581 -0.120 - 4TET H60 160 3.266 4.072 -0.372 - 4TET H61 161 3.219 4.118 -0.582 - 4TET H62 162 3.076 4.058 -0.497 - 4TET H63 163 3.087 4.040 -0.675 - 4TET H64 164 3.291 3.681 -0.524 - 4TET H65 165 3.457 3.623 -0.335 - 4TET H66 166 3.465 4.191 -0.328 - 4TET H67 167 3.529 4.375 -0.186 - 4TET H68 168 3.513 4.354 0.061 - 4TET H69 169 3.401 3.940 0.009 - 4TET H70 170 3.508 4.232 0.238 - 4TET H71 171 3.568 3.954 0.167 - 4TET H72 172 3.354 4.096 0.383 - 4TET H73 173 3.302 4.006 0.246 - 4TET H74 174 3.252 4.178 0.268 - 4TET H75 175 3.678 3.945 -0.151 - 4TET H76 176 3.852 3.856 0.003 - 5CAP C89 177 4.543 2.944 0.789 - 5CAP O9 178 4.467 2.855 0.703 - 5CAP H77 179 4.496 2.947 0.888 - 5CAP H78 180 4.538 3.043 0.741 - 5CAP H79 181 4.648 2.915 0.793 - 6CAP C90 182 3.728 4.017 0.630 - 6CAP C91 183 3.757 4.134 0.526 - 6CAP C92 184 3.906 4.141 0.483 - 6CAP C93 185 3.730 4.268 0.599 - 6CAP O10 186 3.675 4.139 0.410 - 6CAP C94 187 3.663 4.030 0.332 - 6CAP O11 188 3.737 3.930 0.325 - 6CAP H80 189 3.772 3.931 0.580 - 6CAP H81 190 3.619 4.008 0.638 - 6CAP H82 191 3.766 4.034 0.731 - 6CAP H83 192 3.972 4.152 0.568 - 6CAP H84 193 3.923 4.231 0.422 - 6CAP H85 194 3.929 4.052 0.424 - 6CAP H86 195 3.793 4.270 0.689 - 6CAP H87 196 3.749 4.357 0.537 - 6CAP H88 197 3.628 4.275 0.636 - 4.33299 4.33299 4.33299 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50600.0 - 197 - 1TET C1 1 3.990 2.908 0.702 - 1TET O1 2 4.037 3.011 0.755 - 1TET C2 3 4.040 2.857 0.573 - 1TET C3 4 3.993 2.734 0.522 - 1TET C4 5 4.049 2.688 0.404 - 1TET C5 6 4.144 2.760 0.336 - 1TET C6 7 4.198 2.697 0.218 - 1TET C7 8 4.201 2.755 0.092 - 1TET C8 9 4.256 2.677 -0.012 - 1TET C9 10 4.309 2.548 0.005 - 1TET O2 11 4.362 2.474 -0.100 - 1TET C10 12 4.428 2.350 -0.076 - 1TET C11 13 4.307 2.499 0.139 - 1TET C12 14 4.245 2.568 0.238 - 1TET C13 15 4.157 2.890 0.055 - 1TET C14 16 4.247 2.982 -0.004 - 1TET C15 17 4.212 3.113 -0.029 - 1TET C16 18 4.083 3.156 0.003 - 1TET C17 19 3.987 3.071 0.073 - 1TET C18 20 4.029 2.939 0.095 - 1TET C19 21 3.857 3.118 0.125 - 1TET N1 22 3.790 3.212 0.033 - 1TET C20 23 3.882 3.192 0.257 - 1TET C21 24 4.189 2.881 0.385 - 1TET C22 25 4.137 2.930 0.503 - 1TET H1 26 3.922 2.676 0.580 - 1TET H2 27 4.017 2.589 0.369 - 1TET H3 28 4.265 2.716 -0.112 - 1TET H4 29 4.513 2.356 -0.008 - 1TET H5 30 4.453 2.299 -0.170 - 1TET H6 31 4.349 2.290 -0.029 - 1TET H7 32 4.353 2.404 0.168 - 1TET H8 33 4.254 2.522 0.337 - 1TET H9 34 4.353 2.957 -0.013 - 1TET H10 35 4.285 3.178 -0.076 - 1TET H11 36 4.047 3.255 -0.026 - 1TET H12 37 3.968 2.869 0.151 - 1TET H13 38 3.799 3.027 0.142 - 1TET H14 39 3.811 3.311 0.040 - 1TET H15 40 3.939 3.283 0.245 - 1TET H16 41 3.934 3.126 0.327 - 1TET H17 42 3.782 3.223 0.291 - 1TET H18 43 4.262 2.940 0.331 - 1TET H19 44 4.172 3.023 0.549 - 2TET C23 45 3.706 3.173 -0.072 - 2TET O3 46 3.663 3.061 -0.072 - 2TET C24 47 3.663 3.263 -0.173 - 2TET C25 48 3.743 3.374 -0.200 - 2TET C26 49 3.708 3.455 -0.310 - 2TET C27 50 3.599 3.434 -0.390 - 2TET C28 51 3.568 3.518 -0.503 - 2TET C29 52 3.668 3.572 -0.590 - 2TET C30 53 3.624 3.649 -0.703 - 2TET C31 54 3.489 3.688 -0.723 - 2TET O4 55 3.441 3.755 -0.834 - 2TET C32 56 3.521 3.780 -0.949 - 2TET C33 57 3.395 3.638 -0.632 - 2TET C34 58 3.434 3.562 -0.523 - 2TET C35 59 3.813 3.530 -0.593 - 2TET C36 60 3.859 3.399 -0.596 - 2TET C37 61 3.995 3.367 -0.601 - 2TET C38 62 4.084 3.472 -0.609 - 2TET C39 63 4.047 3.610 -0.611 - 2TET C40 64 3.908 3.636 -0.598 - 2TET C41 65 4.159 3.717 -0.617 - 2TET N2 66 4.164 3.778 -0.486 - 2TET C42 67 4.132 3.828 -0.714 - 2TET C43 68 3.520 3.314 -0.364 - 2TET C44 69 3.555 3.233 -0.257 - 2TET H20 70 3.833 3.408 -0.150 - 2TET H21 71 3.764 3.547 -0.318 - 2TET H22 72 3.702 3.686 -0.769 - 2TET H23 73 3.582 3.691 -0.966 - 2TET H24 74 3.583 3.868 -0.929 - 2TET H25 75 3.459 3.807 -1.035 - 2TET H26 76 3.289 3.655 -0.646 - 2TET H27 77 3.357 3.524 -0.455 - 2TET H28 78 3.781 3.323 -0.591 - 2TET H29 79 4.025 3.263 -0.597 - 2TET H30 80 4.189 3.447 -0.608 - 2TET H31 81 3.861 3.733 -0.602 - 2TET H32 82 4.252 3.662 -0.641 - 2TET H33 83 4.077 3.791 -0.432 - 2TET H34 84 4.225 3.886 -0.724 - 2TET H35 85 4.049 3.886 -0.675 - 2TET H36 86 4.112 3.782 -0.811 - 2TET H37 87 3.439 3.289 -0.431 - 2TET H38 88 3.495 3.144 -0.240 - 3TET C45 89 4.277 3.814 -0.425 - 3TET O5 90 4.385 3.812 -0.489 - 3TET C46 91 4.279 3.860 -0.280 - 3TET C47 92 4.165 3.888 -0.211 - 3TET C48 93 4.174 3.948 -0.080 - 3TET C49 94 4.294 3.986 -0.022 - 3TET C50 95 4.301 4.040 0.108 - 3TET C51 96 4.247 3.972 0.217 - 3TET C52 97 4.237 4.045 0.342 - 3TET C53 98 4.292 4.174 0.359 - 3TET O6 99 4.288 4.229 0.484 - 3TET C54 100 4.391 4.328 0.510 - 3TET C55 101 4.339 4.238 0.245 - 3TET C56 102 4.342 4.173 0.124 - 3TET C57 103 4.212 3.830 0.212 - 3TET C58 104 4.310 3.734 0.162 - 3TET C59 105 4.268 3.600 0.157 - 3TET C60 106 4.147 3.555 0.215 - 3TET C61 107 4.056 3.650 0.269 - 3TET C62 108 4.092 3.784 0.269 - 3TET C63 109 3.915 3.612 0.318 - 3TET N3 110 3.815 3.680 0.249 - 3TET C64 111 3.907 3.647 0.471 - 3TET C65 112 4.408 3.964 -0.100 - 3TET C66 113 4.403 3.899 -0.227 - 3TET H39 114 4.063 3.881 -0.250 - 3TET H40 115 4.080 3.978 -0.035 - 3TET H41 116 4.194 4.003 0.434 - 3TET H42 117 4.492 4.297 0.483 - 3TET H43 118 4.387 4.354 0.616 - 3TET H44 119 4.373 4.417 0.450 - 3TET H45 120 4.372 4.341 0.241 - 3TET H46 121 4.378 4.220 0.034 - 3TET H47 122 4.408 3.762 0.125 - 3TET H48 123 4.331 3.524 0.111 - 3TET H49 124 4.118 3.451 0.211 - 3TET H50 125 4.034 3.859 0.320 - 3TET H51 126 3.915 3.503 0.311 - 3TET H52 127 3.806 3.782 0.256 - 3TET H53 128 3.830 3.595 0.528 - 3TET H54 129 3.872 3.750 0.486 - 3TET H55 130 4.004 3.631 0.518 - 3TET H56 131 4.505 3.988 -0.058 - 3TET H57 132 4.494 3.892 -0.283 - 4TET C67 133 3.745 3.623 0.142 - 4TET O7 134 3.745 3.501 0.129 - 4TET C68 135 3.682 3.708 0.043 - 4TET C69 136 3.573 3.666 -0.032 - 4TET C70 137 3.511 3.745 -0.123 - 4TET C71 138 3.563 3.876 -0.152 - 4TET C72 139 3.511 3.957 -0.262 - 4TET C73 140 3.490 4.100 -0.261 - 4TET C74 141 3.440 4.155 -0.380 - 4TET C75 142 3.423 4.084 -0.505 - 4TET O8 143 3.380 4.156 -0.619 - 4TET C76 144 3.453 4.132 -0.745 - 4TET C77 145 3.457 3.951 -0.502 - 4TET C78 146 3.494 3.890 -0.383 - 4TET C79 147 3.497 4.186 -0.139 - 4TET C80 148 3.541 4.323 -0.147 - 4TET C81 149 3.551 4.406 -0.037 - 4TET C82 150 3.522 4.348 0.092 - 4TET C83 151 3.482 4.216 0.102 - 4TET C84 152 3.460 4.139 -0.017 - 4TET C85 153 3.450 4.164 0.243 - 4TET N4 154 3.543 4.057 0.279 - 4TET C86 155 3.310 4.121 0.272 - 4TET C87 156 3.674 3.919 -0.074 - 4TET C88 157 3.731 3.841 0.019 - 4TET H58 158 3.517 3.574 -0.021 - 4TET H59 159 3.424 3.703 -0.170 - 4TET H60 160 3.397 4.254 -0.382 - 4TET H61 161 3.445 4.025 -0.766 - 4TET H62 162 3.559 4.155 -0.730 - 4TET H63 163 3.423 4.193 -0.830 - 4TET H64 164 3.445 3.894 -0.594 - 4TET H65 165 3.521 3.785 -0.390 - 4TET H66 166 3.573 4.361 -0.244 - 4TET H67 167 3.590 4.506 -0.049 - 4TET H68 168 3.546 4.406 0.180 - 4TET H69 169 3.421 4.039 -0.001 - 4TET H70 170 3.467 4.247 0.311 - 4TET H71 171 3.520 3.959 0.261 - 4TET H72 172 3.293 4.099 0.378 - 4TET H73 173 3.290 4.028 0.217 - 4TET H74 174 3.246 4.206 0.251 - 4TET H75 175 3.710 4.020 -0.089 - 4TET H76 176 3.813 3.884 0.077 - 5CAP C89 177 3.842 2.864 0.880 - 5CAP O9 178 3.895 2.827 0.756 - 5CAP H77 179 3.784 2.780 0.921 - 5CAP H78 180 3.778 2.953 0.871 - 5CAP H79 181 3.926 2.885 0.947 - 6CAP C90 182 3.882 4.375 0.306 - 6CAP C91 183 3.855 4.223 0.320 - 6CAP C92 184 3.919 4.179 0.457 - 6CAP C93 185 3.924 4.157 0.197 - 6CAP O10 186 3.716 4.199 0.326 - 6CAP C94 187 3.669 4.075 0.313 - 6CAP O11 188 3.737 3.972 0.331 - 6CAP H80 189 3.850 4.422 0.212 - 6CAP H81 190 3.987 4.406 0.316 - 6CAP H82 191 3.830 4.431 0.384 - 6CAP H83 192 3.857 4.221 0.536 - 6CAP H84 193 4.024 4.210 0.466 - 6CAP H85 194 3.930 4.071 0.469 - 6CAP H86 195 3.876 4.182 0.103 - 6CAP H87 196 4.026 4.196 0.191 - 6CAP H88 197 3.929 4.049 0.210 - 4.32599 4.32599 4.32599 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52800.0 - 197 - 1TET C1 1 3.728 2.877 0.638 - 1TET O1 2 3.790 2.936 0.725 - 1TET C2 3 3.811 2.825 0.524 - 1TET C3 4 3.759 2.731 0.435 - 1TET C4 5 3.848 2.673 0.340 - 1TET C5 6 3.982 2.711 0.323 - 1TET C6 7 4.068 2.646 0.218 - 1TET C7 8 4.152 2.721 0.127 - 1TET C8 9 4.228 2.649 0.031 - 1TET C9 10 4.221 2.511 0.019 - 1TET O2 11 4.302 2.449 -0.076 - 1TET C10 12 4.305 2.311 -0.061 - 1TET C11 13 4.140 2.437 0.113 - 1TET C12 14 4.067 2.506 0.213 - 1TET C13 15 4.150 2.873 0.114 - 1TET C14 16 4.269 2.947 0.103 - 1TET C15 17 4.265 3.084 0.095 - 1TET C16 18 4.143 3.154 0.100 - 1TET C17 19 4.022 3.082 0.120 - 1TET C18 20 4.028 2.943 0.124 - 1TET C19 21 3.888 3.157 0.122 - 1TET N1 22 3.881 3.255 0.012 - 1TET C20 23 3.879 3.230 0.255 - 1TET C21 24 4.029 2.808 0.404 - 1TET C22 25 3.948 2.858 0.515 - 1TET H1 26 3.657 2.694 0.434 - 1TET H2 27 3.799 2.597 0.279 - 1TET H3 28 4.293 2.705 -0.035 - 1TET H4 29 4.209 2.258 -0.056 - 1TET H5 30 4.360 2.279 0.027 - 1TET H6 31 4.353 2.277 -0.154 - 1TET H7 32 4.128 2.329 0.120 - 1TET H8 33 4.006 2.453 0.286 - 1TET H9 34 4.364 2.895 0.097 - 1TET H10 35 4.357 3.139 0.080 - 1TET H11 36 4.131 3.262 0.090 - 1TET H12 37 3.932 2.892 0.130 - 1TET H13 38 3.803 3.089 0.113 - 1TET H14 39 3.895 3.350 0.047 - 1TET H15 40 3.781 3.276 0.267 - 1TET H16 41 3.959 3.306 0.259 - 1TET H17 42 3.896 3.169 0.344 - 1TET H18 43 4.130 2.847 0.398 - 1TET H19 44 3.992 2.922 0.592 - 2TET C23 45 3.813 3.241 -0.107 - 2TET O3 46 3.765 3.129 -0.129 - 2TET C24 47 3.784 3.351 -0.202 - 2TET C25 48 3.863 3.464 -0.212 - 2TET C26 49 3.833 3.565 -0.314 - 2TET C27 50 3.724 3.550 -0.396 - 2TET C28 51 3.691 3.649 -0.504 - 2TET C29 52 3.779 3.700 -0.595 - 2TET C30 53 3.734 3.799 -0.687 - 2TET C31 54 3.607 3.854 -0.680 - 2TET O4 55 3.578 3.959 -0.767 - 2TET C32 56 3.455 4.034 -0.746 - 2TET C33 57 3.523 3.806 -0.582 - 2TET C34 58 3.562 3.699 -0.502 - 2TET C35 59 3.918 3.656 -0.606 - 2TET C36 60 3.946 3.522 -0.597 - 2TET C37 61 4.077 3.481 -0.592 - 2TET C38 62 4.183 3.572 -0.602 - 2TET C39 63 4.160 3.705 -0.621 - 2TET C40 64 4.025 3.744 -0.616 - 2TET C41 65 4.276 3.797 -0.634 - 2TET N2 66 4.280 3.860 -0.500 - 2TET C42 67 4.244 3.909 -0.741 - 2TET C43 68 3.638 3.447 -0.373 - 2TET C44 69 3.670 3.347 -0.284 - 2TET H20 70 3.951 3.481 -0.152 - 2TET H21 71 3.888 3.658 -0.313 - 2TET H22 72 3.805 3.841 -0.756 - 2TET H23 73 3.374 3.961 -0.749 - 2TET H24 74 3.442 4.111 -0.823 - 2TET H25 75 3.454 4.086 -0.650 - 2TET H26 76 3.419 3.837 -0.574 - 2TET H27 77 3.493 3.662 -0.426 - 2TET H28 78 3.865 3.450 -0.597 - 2TET H29 79 4.100 3.377 -0.571 - 2TET H30 80 4.280 3.524 -0.608 - 2TET H31 81 4.004 3.850 -0.615 - 2TET H32 82 4.365 3.741 -0.664 - 2TET H33 83 4.191 3.882 -0.459 - 2TET H34 84 4.330 3.976 -0.746 - 2TET H35 85 4.158 3.971 -0.713 - 2TET H36 86 4.216 3.871 -0.839 - 2TET H37 87 3.555 3.429 -0.441 - 2TET H38 88 3.602 3.264 -0.271 - 3TET C45 89 4.398 3.889 -0.430 - 3TET O5 90 4.510 3.866 -0.481 - 3TET C46 91 4.392 3.967 -0.303 - 3TET C47 92 4.280 3.966 -0.225 - 3TET C48 93 4.278 4.021 -0.102 - 3TET C49 94 4.397 4.079 -0.046 - 3TET C50 95 4.394 4.128 0.094 - 3TET C51 96 4.351 4.052 0.202 - 3TET C52 97 4.363 4.105 0.326 - 3TET C53 98 4.410 4.229 0.352 - 3TET O6 99 4.417 4.267 0.487 - 3TET C54 100 4.410 4.408 0.504 - 3TET C55 101 4.458 4.307 0.245 - 3TET C56 102 4.442 4.257 0.115 - 3TET C57 103 4.316 3.910 0.195 - 3TET C58 104 4.399 3.821 0.127 - 3TET C59 105 4.370 3.686 0.114 - 3TET C60 106 4.250 3.638 0.170 - 3TET C61 107 4.168 3.728 0.243 - 3TET C62 108 4.191 3.861 0.239 - 3TET C63 109 4.040 3.670 0.300 - 3TET N3 110 3.934 3.715 0.215 - 3TET C64 111 4.007 3.726 0.433 - 3TET C65 112 4.509 4.081 -0.121 - 3TET C66 113 4.507 4.023 -0.250 - 3TET H39 114 4.191 3.915 -0.262 - 3TET H40 115 4.190 4.018 -0.037 - 3TET H41 116 4.340 4.042 0.411 - 3TET H42 117 4.503 4.458 0.478 - 3TET H43 118 4.382 4.429 0.607 - 3TET H44 119 4.324 4.447 0.448 - 3TET H45 120 4.490 4.410 0.252 - 3TET H46 121 4.461 4.326 0.033 - 3TET H47 122 4.491 3.870 0.093 - 3TET H48 123 4.447 3.622 0.072 - 3TET H49 124 4.226 3.532 0.172 - 3TET H50 125 4.125 3.934 0.284 - 3TET H51 126 4.053 3.562 0.304 - 3TET H52 127 3.910 3.813 0.200 - 3TET H53 128 3.908 3.690 0.462 - 3TET H54 129 3.995 3.834 0.438 - 3TET H55 130 4.080 3.695 0.509 - 3TET H56 131 4.600 4.123 -0.077 - 3TET H57 132 4.603 4.028 -0.302 - 4TET C67 133 3.880 3.627 0.122 - 4TET O7 134 3.928 3.516 0.096 - 4TET C68 135 3.749 3.661 0.055 - 4TET C69 136 3.642 3.580 0.083 - 4TET C70 137 3.522 3.590 0.011 - 4TET C71 138 3.507 3.686 -0.090 - 4TET C72 139 3.373 3.693 -0.165 - 4TET C73 140 3.301 3.816 -0.181 - 4TET C74 141 3.182 3.816 -0.259 - 4TET C75 142 3.140 3.699 -0.321 - 4TET O8 143 3.028 3.711 -0.402 - 4TET C76 144 3.027 3.648 -0.535 - 4TET C77 145 3.210 3.578 -0.304 - 4TET C78 146 3.325 3.576 -0.226 - 4TET C79 147 3.345 3.951 -0.124 - 4TET C80 148 3.342 4.066 -0.206 - 4TET C81 149 3.388 4.183 -0.145 - 4TET C82 150 3.434 4.191 -0.017 - 4TET C83 151 3.446 4.075 0.062 - 4TET C84 152 3.403 3.953 0.005 - 4TET C85 153 3.508 4.086 0.204 - 4TET N4 154 3.636 4.021 0.199 - 4TET C86 155 3.419 4.034 0.314 - 4TET C87 156 3.615 3.769 -0.116 - 4TET C88 157 3.733 3.761 -0.040 - 4TET H58 158 3.650 3.501 0.157 - 4TET H59 159 3.442 3.520 0.033 - 4TET H60 160 3.128 3.908 -0.282 - 4TET H61 161 3.007 3.541 -0.527 - 4TET H62 162 3.127 3.656 -0.578 - 4TET H63 163 2.949 3.699 -0.591 - 4TET H64 164 3.168 3.486 -0.342 - 4TET H65 165 3.380 3.483 -0.218 - 4TET H66 166 3.319 4.081 -0.311 - 4TET H67 167 3.387 4.275 -0.204 - 4TET H68 168 3.470 4.289 0.013 - 4TET H69 169 3.403 3.862 0.065 - 4TET H70 170 3.529 4.189 0.234 - 4TET H71 171 3.643 3.931 0.150 - 4TET H72 172 3.473 4.040 0.409 - 4TET H73 173 3.392 3.928 0.308 - 4TET H74 174 3.323 4.086 0.318 - 4TET H75 175 3.608 3.847 -0.192 - 4TET H76 176 3.809 3.835 -0.061 - 5CAP C89 177 3.531 2.896 0.752 - 5CAP O9 178 3.598 2.861 0.630 - 5CAP H77 179 3.535 3.005 0.764 - 5CAP H78 180 3.580 2.856 0.840 - 5CAP H79 181 3.426 2.865 0.746 - 6CAP C90 182 3.888 4.430 0.211 - 6CAP C91 183 3.914 4.276 0.211 - 6CAP C92 184 3.996 4.238 0.336 - 6CAP C93 185 4.007 4.230 0.096 - 6CAP O10 186 3.776 4.216 0.204 - 6CAP C94 187 3.756 4.081 0.204 - 6CAP O11 188 3.846 4.000 0.188 - 6CAP H80 189 3.984 4.483 0.211 - 6CAP H81 190 3.830 4.458 0.300 - 6CAP H82 191 3.829 4.462 0.125 - 6CAP H83 192 3.948 4.280 0.425 - 6CAP H84 193 4.095 4.280 0.325 - 6CAP H85 194 3.999 4.129 0.347 - 6CAP H86 195 3.946 4.206 0.008 - 6CAP H87 196 4.075 4.309 0.066 - 6CAP H88 197 4.078 4.150 0.117 - 4.33372 4.33372 4.33372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 54000.0 - 197 - 1TET C1 1 4.002 2.778 0.813 - 1TET O1 2 4.087 2.755 0.905 - 1TET C2 3 4.057 2.832 0.692 - 1TET C3 4 3.990 2.803 0.572 - 1TET C4 5 4.042 2.836 0.442 - 1TET C5 6 4.162 2.910 0.429 - 1TET C6 7 4.220 2.949 0.299 - 1TET C7 8 4.152 3.025 0.208 - 1TET C8 9 4.213 3.060 0.091 - 1TET C9 10 4.347 3.029 0.059 - 1TET O2 11 4.377 3.055 -0.074 - 1TET C10 12 4.508 3.005 -0.115 - 1TET C11 13 4.420 2.965 0.161 - 1TET C12 14 4.353 2.919 0.276 - 1TET C13 15 4.009 3.067 0.228 - 1TET C14 16 3.972 3.150 0.339 - 1TET C15 17 3.842 3.196 0.342 - 1TET C16 18 3.754 3.161 0.237 - 1TET C17 19 3.788 3.072 0.132 - 1TET C18 20 3.921 3.027 0.130 - 1TET C19 21 3.686 3.025 0.035 - 1TET N1 22 3.653 3.135 -0.058 - 1TET C20 23 3.560 2.964 0.092 - 1TET C21 24 4.226 2.947 0.550 - 1TET C22 25 4.175 2.907 0.677 - 1TET H1 26 3.892 2.755 0.577 - 1TET H2 27 3.980 2.827 0.353 - 1TET H3 28 4.155 3.113 0.016 - 1TET H4 29 4.510 2.896 -0.110 - 1TET H5 30 4.589 3.054 -0.060 - 1TET H6 31 4.521 3.029 -0.222 - 1TET H7 32 4.522 2.939 0.133 - 1TET H8 33 4.410 2.867 0.352 - 1TET H9 34 4.038 3.189 0.416 - 1TET H10 35 3.810 3.270 0.415 - 1TET H11 36 3.655 3.206 0.241 - 1TET H12 37 3.959 2.954 0.059 - 1TET H13 38 3.726 2.945 -0.029 - 1TET H14 39 3.674 3.231 -0.031 - 1TET H15 40 3.482 3.037 0.115 - 1TET H16 41 3.591 2.906 0.179 - 1TET H17 42 3.513 2.901 0.018 - 1TET H18 43 4.317 3.007 0.549 - 1TET H19 44 4.228 2.949 0.762 - 2TET C23 45 3.603 3.122 -0.185 - 2TET O3 46 3.550 3.016 -0.216 - 2TET C24 47 3.608 3.236 -0.278 - 2TET C25 48 3.680 3.359 -0.257 - 2TET C26 49 3.690 3.459 -0.355 - 2TET C27 50 3.615 3.438 -0.470 - 2TET C28 51 3.610 3.536 -0.583 - 2TET C29 52 3.720 3.570 -0.662 - 2TET C30 53 3.705 3.666 -0.763 - 2TET C31 54 3.579 3.715 -0.805 - 2TET O4 55 3.564 3.803 -0.912 - 2TET C32 56 3.439 3.805 -0.975 - 2TET C33 57 3.470 3.679 -0.725 - 2TET C34 58 3.487 3.593 -0.616 - 2TET C35 59 3.855 3.515 -0.641 - 2TET C36 60 3.878 3.375 -0.627 - 2TET C37 61 4.004 3.320 -0.606 - 2TET C38 62 4.105 3.410 -0.603 - 2TET C39 63 4.097 3.548 -0.625 - 2TET C40 64 3.967 3.598 -0.642 - 2TET C41 65 4.227 3.630 -0.627 - 2TET N2 66 4.241 3.710 -0.510 - 2TET C42 67 4.238 3.723 -0.752 - 2TET C43 68 3.536 3.322 -0.488 - 2TET C44 69 3.532 3.222 -0.396 - 2TET H20 70 3.740 3.361 -0.165 - 2TET H21 71 3.748 3.548 -0.338 - 2TET H22 72 3.792 3.699 -0.818 - 2TET H23 73 3.402 3.709 -1.013 - 2TET H24 74 3.447 3.872 -1.062 - 2TET H25 75 3.363 3.850 -0.913 - 2TET H26 76 3.371 3.722 -0.735 - 2TET H27 77 3.401 3.561 -0.559 - 2TET H28 78 3.795 3.306 -0.629 - 2TET H29 79 4.018 3.213 -0.595 - 2TET H30 80 4.203 3.367 -0.597 - 2TET H31 81 3.956 3.705 -0.650 - 2TET H32 82 4.310 3.558 -0.633 - 2TET H33 83 4.163 3.716 -0.445 - 2TET H34 84 4.221 3.658 -0.839 - 2TET H35 85 4.340 3.763 -0.752 - 2TET H36 86 4.172 3.810 -0.754 - 2TET H37 87 3.466 3.312 -0.572 - 2TET H38 88 3.473 3.136 -0.425 - 3TET C45 89 4.356 3.755 -0.454 - 3TET O5 90 4.458 3.723 -0.517 - 3TET C46 91 4.364 3.820 -0.320 - 3TET C47 92 4.244 3.829 -0.242 - 3TET C48 93 4.253 3.891 -0.117 - 3TET C49 94 4.375 3.937 -0.062 - 3TET C50 95 4.382 3.983 0.077 - 3TET C51 96 4.325 3.919 0.190 - 3TET C52 97 4.320 3.988 0.314 - 3TET C53 98 4.390 4.104 0.336 - 3TET O6 99 4.390 4.182 0.449 - 3TET C54 100 4.358 4.115 0.569 - 3TET C55 101 4.442 4.165 0.223 - 3TET C56 102 4.444 4.105 0.097 - 3TET C57 103 4.278 3.782 0.188 - 3TET C58 104 4.360 3.680 0.141 - 3TET C59 105 4.317 3.552 0.146 - 3TET C60 106 4.187 3.520 0.178 - 3TET C61 107 4.096 3.618 0.219 - 3TET C62 108 4.141 3.749 0.225 - 3TET C63 109 3.956 3.582 0.263 - 3TET N3 110 3.876 3.651 0.159 - 3TET C64 111 3.917 3.625 0.399 - 3TET C65 112 4.489 3.929 -0.143 - 3TET C66 113 4.487 3.866 -0.268 - 3TET H39 114 4.154 3.780 -0.277 - 3TET H40 115 4.159 3.893 -0.065 - 3TET H41 116 4.275 3.940 0.400 - 3TET H42 117 4.249 4.103 0.575 - 3TET H43 118 4.379 4.182 0.653 - 3TET H44 119 4.405 4.017 0.577 - 3TET H45 120 4.495 4.258 0.242 - 3TET H46 121 4.487 4.154 0.010 - 3TET H47 122 4.461 3.703 0.109 - 3TET H48 123 4.387 3.472 0.127 - 3TET H49 124 4.154 3.416 0.174 - 3TET H50 125 4.078 3.823 0.272 - 3TET H51 126 3.939 3.475 0.253 - 3TET H52 127 3.877 3.752 0.165 - 3TET H53 128 3.820 3.581 0.426 - 3TET H54 129 3.907 3.733 0.413 - 3TET H55 130 3.987 3.588 0.474 - 3TET H56 131 4.583 3.965 -0.102 - 3TET H57 132 4.576 3.848 -0.326 - 4TET C67 133 3.783 3.593 0.079 - 4TET O7 134 3.768 3.472 0.072 - 4TET C68 135 3.708 3.669 -0.016 - 4TET C69 136 3.576 3.630 -0.065 - 4TET C70 137 3.503 3.709 -0.152 - 4TET C71 138 3.552 3.834 -0.190 - 4TET C72 139 3.468 3.928 -0.276 - 4TET C73 140 3.437 4.065 -0.239 - 4TET C74 141 3.360 4.145 -0.330 - 4TET C75 142 3.310 4.085 -0.448 - 4TET O8 143 3.233 4.147 -0.545 - 4TET C76 144 3.188 4.277 -0.521 - 4TET C77 145 3.334 3.953 -0.478 - 4TET C78 146 3.411 3.874 -0.388 - 4TET C79 147 3.485 4.134 -0.116 - 4TET C80 148 3.544 4.257 -0.128 - 4TET C81 149 3.598 4.323 -0.020 - 4TET C82 150 3.589 4.264 0.106 - 4TET C83 151 3.535 4.133 0.123 - 4TET C84 152 3.480 4.074 0.014 - 4TET C85 153 3.533 4.079 0.263 - 4TET N4 154 3.637 3.981 0.256 - 4TET C86 155 3.398 4.019 0.305 - 4TET C87 156 3.676 3.879 -0.142 - 4TET C88 157 3.753 3.795 -0.058 - 4TET H58 158 3.538 3.530 -0.046 - 4TET H59 159 3.407 3.673 -0.187 - 4TET H60 160 3.339 4.248 -0.306 - 4TET H61 161 3.261 4.356 -0.541 - 4TET H62 162 3.159 4.289 -0.416 - 4TET H63 163 3.090 4.291 -0.568 - 4TET H64 164 3.304 3.907 -0.573 - 4TET H65 165 3.437 3.774 -0.422 - 4TET H66 166 3.545 4.310 -0.222 - 4TET H67 167 3.633 4.424 -0.031 - 4TET H68 168 3.625 4.324 0.188 - 4TET H69 169 3.434 3.976 0.030 - 4TET H70 170 3.550 4.153 0.342 - 4TET H71 171 3.610 3.890 0.219 - 4TET H72 172 3.369 3.933 0.243 - 4TET H73 173 3.319 4.094 0.301 - 4TET H74 174 3.405 3.975 0.405 - 4TET H75 175 3.721 3.972 -0.178 - 4TET H76 176 3.845 3.840 -0.021 - 5CAP C89 177 3.823 2.706 0.945 - 5CAP O9 178 3.872 2.761 0.827 - 5CAP H77 179 3.843 2.598 0.940 - 5CAP H78 180 3.714 2.719 0.944 - 5CAP H79 181 3.861 2.751 1.037 - 6CAP C90 182 3.935 4.338 0.323 - 6CAP C91 183 3.951 4.184 0.307 - 6CAP C92 184 4.028 4.128 0.418 - 6CAP C93 185 4.017 4.160 0.167 - 6CAP O10 186 3.816 4.132 0.303 - 6CAP C94 187 3.773 4.011 0.266 - 6CAP O11 188 3.843 3.921 0.225 - 6CAP H80 189 4.029 4.393 0.307 - 6CAP H81 190 3.908 4.361 0.427 - 6CAP H82 191 3.857 4.370 0.253 - 6CAP H83 192 4.073 4.031 0.392 - 6CAP H84 193 3.961 4.109 0.503 - 6CAP H85 194 4.108 4.196 0.452 - 6CAP H86 195 4.113 4.211 0.156 - 6CAP H87 196 4.047 4.055 0.154 - 6CAP H88 197 3.939 4.181 0.094 - 4.32943 4.32943 4.32943 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 55000.0 - 197 - 1TET C1 1 4.124 2.794 0.749 - 1TET O1 2 4.221 2.746 0.811 - 1TET C2 3 4.113 2.770 0.601 - 1TET C3 4 3.989 2.796 0.531 - 1TET C4 5 3.981 2.773 0.394 - 1TET C5 6 4.094 2.732 0.325 - 1TET C6 7 4.092 2.710 0.178 - 1TET C7 8 4.063 2.815 0.085 - 1TET C8 9 4.067 2.794 -0.053 - 1TET C9 10 4.097 2.666 -0.100 - 1TET O2 11 4.108 2.639 -0.239 - 1TET C10 12 4.133 2.746 -0.329 - 1TET C11 13 4.139 2.566 -0.015 - 1TET C12 14 4.132 2.587 0.124 - 1TET C13 15 4.034 2.952 0.135 - 1TET C14 16 4.125 3.026 0.207 - 1TET C15 17 4.091 3.151 0.260 - 1TET C16 18 3.966 3.204 0.235 - 1TET C17 19 3.872 3.135 0.159 - 1TET C18 20 3.910 3.010 0.104 - 1TET C19 21 3.731 3.187 0.138 - 1TET N1 22 3.744 3.273 0.022 - 1TET C20 23 3.684 3.267 0.256 - 1TET C21 24 4.215 2.709 0.387 - 1TET C22 25 4.215 2.715 0.527 - 1TET H1 26 3.896 2.825 0.579 - 1TET H2 27 3.886 2.790 0.345 - 1TET H3 28 4.042 2.877 -0.119 - 1TET H4 29 4.229 2.796 -0.315 - 1TET H5 30 4.054 2.820 -0.324 - 1TET H6 31 4.141 2.702 -0.428 - 1TET H7 32 4.185 2.473 -0.049 - 1TET H8 33 4.160 2.507 0.191 - 1TET H9 34 4.223 2.985 0.228 - 1TET H10 35 4.171 3.200 0.314 - 1TET H11 36 3.951 3.307 0.267 - 1TET H12 37 3.842 2.953 0.040 - 1TET H13 38 3.661 3.104 0.130 - 1TET H14 39 3.794 3.362 0.034 - 1TET H15 40 3.689 3.202 0.343 - 1TET H16 41 3.581 3.300 0.243 - 1TET H17 42 3.752 3.348 0.286 - 1TET H18 43 4.305 2.682 0.332 - 1TET H19 44 4.302 2.678 0.583 - 2TET C23 45 3.671 3.253 -0.094 - 2TET O3 46 3.584 3.166 -0.101 - 2TET C24 47 3.690 3.349 -0.207 - 2TET C25 48 3.795 3.431 -0.215 - 2TET C26 49 3.805 3.525 -0.318 - 2TET C27 50 3.707 3.520 -0.423 - 2TET C28 51 3.719 3.617 -0.532 - 2TET C29 52 3.836 3.632 -0.609 - 2TET C30 53 3.835 3.730 -0.711 - 2TET C31 54 3.729 3.821 -0.736 - 2TET O4 55 3.749 3.914 -0.836 - 2TET C32 56 3.710 4.046 -0.801 - 2TET C33 57 3.616 3.801 -0.659 - 2TET C34 58 3.610 3.700 -0.558 - 2TET C35 59 3.952 3.549 -0.597 - 2TET C36 60 3.950 3.411 -0.571 - 2TET C37 61 4.072 3.345 -0.553 - 2TET C38 62 4.194 3.409 -0.549 - 2TET C39 63 4.202 3.544 -0.583 - 2TET C40 64 4.080 3.613 -0.602 - 2TET C41 65 4.336 3.618 -0.586 - 2TET N2 66 4.338 3.704 -0.473 - 2TET C42 67 4.355 3.697 -0.719 - 2TET C43 68 3.603 3.429 -0.417 - 2TET C44 69 3.592 3.341 -0.313 - 2TET H20 70 3.872 3.425 -0.140 - 2TET H21 71 3.891 3.592 -0.320 - 2TET H22 72 3.920 3.740 -0.778 - 2TET H23 73 3.720 4.054 -0.692 - 2TET H24 74 3.617 4.084 -0.844 - 2TET H25 75 3.784 4.118 -0.838 - 2TET H26 76 3.524 3.855 -0.680 - 2TET H27 77 3.515 3.687 -0.505 - 2TET H28 78 3.848 3.375 -0.558 - 2TET H29 79 4.066 3.240 -0.527 - 2TET H30 80 4.284 3.350 -0.540 - 2TET H31 81 4.091 3.721 -0.614 - 2TET H32 82 4.417 3.543 -0.581 - 2TET H33 83 4.254 3.718 -0.417 - 2TET H34 84 4.445 3.760 -0.720 - 2TET H35 85 4.268 3.763 -0.732 - 2TET H36 86 4.359 3.628 -0.803 - 2TET H37 87 3.530 3.423 -0.497 - 2TET H38 88 3.508 3.272 -0.312 - 3TET C45 89 4.450 3.746 -0.406 - 3TET O5 90 4.562 3.736 -0.453 - 3TET C46 91 4.428 3.834 -0.289 - 3TET C47 92 4.317 3.814 -0.201 - 3TET C48 93 4.299 3.882 -0.083 - 3TET C49 94 4.389 3.990 -0.052 - 3TET C50 95 4.357 4.068 0.073 - 3TET C51 96 4.306 4.016 0.194 - 3TET C52 97 4.289 4.098 0.306 - 3TET C53 98 4.326 4.235 0.309 - 3TET O6 99 4.317 4.317 0.414 - 3TET C54 100 4.285 4.259 0.541 - 3TET C55 101 4.369 4.284 0.184 - 3TET C56 102 4.387 4.206 0.073 - 3TET C57 103 4.283 3.874 0.222 - 3TET C58 104 4.389 3.778 0.218 - 3TET C59 105 4.355 3.643 0.233 - 3TET C60 106 4.225 3.608 0.262 - 3TET C61 107 4.125 3.700 0.284 - 3TET C62 108 4.158 3.835 0.267 - 3TET C63 109 3.989 3.653 0.328 - 3TET N3 110 3.885 3.695 0.235 - 3TET C64 111 3.959 3.709 0.466 - 3TET C65 112 4.489 4.019 -0.141 - 3TET C66 113 4.512 3.938 -0.250 - 3TET H39 114 4.243 3.735 -0.214 - 3TET H40 115 4.216 3.869 -0.015 - 3TET H41 116 4.239 4.056 0.392 - 3TET H42 117 4.181 4.224 0.537 - 3TET H43 118 4.287 4.336 0.618 - 3TET H44 119 4.355 4.183 0.576 - 3TET H45 120 4.407 4.385 0.183 - 3TET H46 121 4.425 4.244 -0.021 - 3TET H47 122 4.493 3.799 0.194 - 3TET H48 123 4.429 3.564 0.224 - 3TET H49 124 4.197 3.503 0.272 - 3TET H50 125 4.081 3.910 0.283 - 3TET H51 126 3.988 3.544 0.340 - 3TET H52 127 3.838 3.784 0.253 - 3TET H53 128 3.863 3.675 0.506 - 3TET H54 129 3.952 3.818 0.467 - 3TET H55 130 4.042 3.689 0.534 - 3TET H56 131 4.551 4.106 -0.126 - 3TET H57 132 4.600 3.963 -0.307 - 4TET C67 133 3.832 3.622 0.135 - 4TET O7 134 3.879 3.514 0.108 - 4TET C68 135 3.722 3.676 0.052 - 4TET C69 136 3.612 3.593 0.027 - 4TET C70 137 3.508 3.634 -0.054 - 4TET C71 138 3.501 3.760 -0.115 - 4TET C72 139 3.393 3.798 -0.204 - 4TET C73 140 3.322 3.919 -0.191 - 4TET C74 141 3.212 3.943 -0.280 - 4TET C75 142 3.174 3.854 -0.376 - 4TET O8 143 3.069 3.887 -0.453 - 4TET C76 144 3.006 3.788 -0.531 - 4TET C77 145 3.242 3.731 -0.386 - 4TET C78 146 3.350 3.699 -0.300 - 4TET C79 147 3.356 4.035 -0.107 - 4TET C80 148 3.369 4.163 -0.167 - 4TET C81 149 3.407 4.273 -0.083 - 4TET C82 150 3.439 4.252 0.051 - 4TET C83 151 3.422 4.133 0.113 - 4TET C84 152 3.380 4.020 0.030 - 4TET C85 153 3.463 4.119 0.259 - 4TET N4 154 3.570 4.030 0.268 - 4TET C86 155 3.347 4.070 0.336 - 4TET C87 156 3.612 3.847 -0.095 - 4TET C88 157 3.716 3.804 -0.006 - 4TET H58 158 3.611 3.490 0.062 - 4TET H59 159 3.424 3.565 -0.055 - 4TET H60 160 3.155 4.035 -0.275 - 4TET H61 161 2.993 3.694 -0.477 - 4TET H62 162 3.073 3.771 -0.616 - 4TET H63 163 2.907 3.816 -0.570 - 4TET H64 164 3.214 3.646 -0.447 - 4TET H65 165 3.395 3.601 -0.299 - 4TET H66 166 3.348 4.173 -0.272 - 4TET H67 167 3.413 4.373 -0.124 - 4TET H68 168 3.462 4.339 0.111 - 4TET H69 169 3.386 3.917 0.062 - 4TET H70 170 3.491 4.217 0.298 - 4TET H71 171 3.552 3.932 0.252 - 4TET H72 172 3.329 3.966 0.308 - 4TET H73 173 3.259 4.134 0.327 - 4TET H74 174 3.374 4.068 0.443 - 4TET H75 175 3.612 3.944 -0.143 - 4TET H76 176 3.798 3.870 0.016 - 5CAP C89 177 4.032 2.884 0.949 - 5CAP O9 178 4.028 2.870 0.803 - 5CAP H77 179 4.134 2.895 0.988 - 5CAP H78 180 3.996 2.794 0.997 - 5CAP H79 181 3.966 2.969 0.974 - 6CAP C90 182 3.838 4.384 0.110 - 6CAP C91 183 3.852 4.233 0.143 - 6CAP C92 184 3.977 4.219 0.228 - 6CAP C93 185 3.860 4.165 0.012 - 6CAP O10 186 3.729 4.200 0.212 - 6CAP C94 187 3.700 4.070 0.240 - 6CAP O11 188 3.786 3.979 0.256 - 6CAP H80 189 3.838 4.441 0.204 - 6CAP H81 190 3.745 4.401 0.053 - 6CAP H82 191 3.922 4.417 0.051 - 6CAP H83 192 4.001 4.113 0.244 - 6CAP H84 193 3.960 4.259 0.329 - 6CAP H85 194 4.060 4.266 0.177 - 6CAP H86 195 3.772 4.196 -0.045 - 6CAP H87 196 3.951 4.196 -0.038 - 6CAP H88 197 3.871 4.057 0.027 - 4.32679 4.32679 4.32679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 67000.0 - 197 - 1TET C1 1 3.901 2.935 -0.304 - 1TET O1 2 3.965 3.018 -0.373 - 1TET C2 3 3.962 2.885 -0.176 - 1TET C3 4 4.073 2.948 -0.119 - 1TET C4 5 4.125 2.887 -0.002 - 1TET C5 6 4.080 2.768 0.053 - 1TET C6 7 4.150 2.716 0.174 - 1TET C7 8 4.176 2.801 0.283 - 1TET C8 9 4.239 2.756 0.394 - 1TET C9 10 4.269 2.620 0.409 - 1TET O2 11 4.334 2.587 0.524 - 1TET C10 12 4.421 2.469 0.514 - 1TET C11 13 4.236 2.533 0.304 - 1TET C12 14 4.178 2.582 0.185 - 1TET C13 15 4.136 2.944 0.295 - 1TET C14 16 4.226 3.044 0.311 - 1TET C15 17 4.202 3.178 0.300 - 1TET C16 18 4.065 3.213 0.267 - 1TET C17 19 3.968 3.114 0.258 - 1TET C18 20 4.002 2.979 0.275 - 1TET C19 21 3.827 3.148 0.241 - 1TET N1 22 3.796 3.219 0.113 - 1TET C20 23 3.772 3.224 0.359 - 1TET C21 24 3.968 2.711 -0.004 - 1TET C22 25 3.910 2.770 -0.118 - 1TET H1 26 4.122 3.028 -0.171 - 1TET H2 27 4.214 2.930 0.042 - 1TET H3 28 4.239 2.828 0.476 - 1TET H4 29 4.373 2.378 0.550 - 1TET H5 30 4.507 2.478 0.582 - 1TET H6 31 4.463 2.449 0.414 - 1TET H7 32 4.268 2.430 0.312 - 1TET H8 33 4.161 2.508 0.107 - 1TET H9 34 4.326 3.003 0.315 - 1TET H10 35 4.280 3.252 0.316 - 1TET H11 36 4.046 3.319 0.254 - 1TET H12 37 3.932 2.895 0.269 - 1TET H13 38 3.769 3.055 0.246 - 1TET H14 39 3.833 3.312 0.101 - 1TET H15 40 3.776 3.157 0.446 - 1TET H16 41 3.671 3.260 0.340 - 1TET H17 42 3.839 3.309 0.378 - 1TET H18 43 3.927 2.618 0.032 - 1TET H19 44 3.819 2.732 -0.165 - 2TET C23 45 3.716 3.168 0.010 - 2TET O3 46 3.656 3.069 0.034 - 2TET C24 47 3.692 3.238 -0.113 - 2TET C25 48 3.759 3.361 -0.145 - 2TET C26 49 3.721 3.435 -0.255 - 2TET C27 50 3.620 3.390 -0.340 - 2TET C28 51 3.585 3.477 -0.453 - 2TET C29 52 3.671 3.526 -0.552 - 2TET C30 53 3.626 3.621 -0.641 - 2TET C31 54 3.492 3.660 -0.647 - 2TET O4 55 3.431 3.736 -0.742 - 2TET C32 56 3.482 3.724 -0.882 - 2TET C33 57 3.407 3.606 -0.557 - 2TET C34 58 3.450 3.513 -0.465 - 2TET C35 59 3.815 3.477 -0.561 - 2TET C36 60 3.849 3.343 -0.567 - 2TET C37 61 3.983 3.303 -0.573 - 2TET C38 62 4.082 3.400 -0.577 - 2TET C39 63 4.049 3.536 -0.578 - 2TET C40 64 3.914 3.576 -0.572 - 2TET C41 65 4.158 3.639 -0.590 - 2TET N2 66 4.166 3.724 -0.474 - 2TET C42 67 4.138 3.715 -0.718 - 2TET C43 68 3.553 3.275 -0.310 - 2TET C44 69 3.590 3.196 -0.201 - 2TET H20 70 3.823 3.407 -0.071 - 2TET H21 71 3.777 3.526 -0.278 - 2TET H22 72 3.688 3.659 -0.721 - 2TET H23 73 3.428 3.792 -0.947 - 2TET H24 74 3.471 3.622 -0.922 - 2TET H25 75 3.589 3.748 -0.883 - 2TET H26 76 3.302 3.629 -0.549 - 2TET H27 77 3.388 3.463 -0.392 - 2TET H28 78 3.777 3.262 -0.564 - 2TET H29 79 4.009 3.199 -0.588 - 2TET H30 80 4.188 3.375 -0.580 - 2TET H31 81 3.887 3.681 -0.574 - 2TET H32 82 4.254 3.587 -0.602 - 2TET H33 83 4.093 3.711 -0.403 - 2TET H34 84 4.091 3.645 -0.787 - 2TET H35 85 4.223 3.763 -0.768 - 2TET H36 86 4.064 3.794 -0.701 - 2TET H37 87 3.476 3.246 -0.380 - 2TET H38 88 3.533 3.107 -0.179 - 3TET C45 89 4.278 3.793 -0.436 - 3TET O5 90 4.367 3.788 -0.520 - 3TET C46 91 4.282 3.868 -0.315 - 3TET C47 92 4.184 3.859 -0.215 - 3TET C48 93 4.213 3.924 -0.096 - 3TET C49 94 4.326 4.005 -0.071 - 3TET C50 95 4.351 4.073 0.058 - 3TET C51 96 4.329 4.010 0.185 - 3TET C52 97 4.349 4.077 0.301 - 3TET C53 98 4.368 4.216 0.300 - 3TET O6 99 4.378 4.278 0.421 - 3TET C54 100 4.335 4.413 0.414 - 3TET C55 101 4.391 4.275 0.172 - 3TET C56 102 4.383 4.207 0.052 - 3TET C57 103 4.301 3.870 0.190 - 3TET C58 104 4.380 3.768 0.135 - 3TET C59 105 4.345 3.630 0.142 - 3TET C60 106 4.235 3.593 0.220 - 3TET C61 107 4.159 3.686 0.282 - 3TET C62 108 4.189 3.820 0.272 - 3TET C63 109 4.031 3.647 0.363 - 3TET N3 110 3.913 3.699 0.288 - 3TET C64 111 4.031 3.708 0.500 - 3TET C65 112 4.417 4.014 -0.176 - 3TET C66 113 4.391 3.949 -0.296 - 3TET H39 114 4.094 3.798 -0.222 - 3TET H40 115 4.132 3.933 -0.024 - 3TET H41 116 4.343 4.023 0.394 - 3TET H42 117 4.267 4.432 0.332 - 3TET H43 118 4.422 4.480 0.409 - 3TET H44 119 4.286 4.436 0.509 - 3TET H45 120 4.407 4.382 0.168 - 3TET H46 121 4.403 4.257 -0.043 - 3TET H47 122 4.474 3.793 0.088 - 3TET H48 123 4.401 3.555 0.087 - 3TET H49 124 4.217 3.486 0.227 - 3TET H50 125 4.123 3.893 0.317 - 3TET H51 126 4.023 3.539 0.378 - 3TET H52 127 3.864 3.784 0.314 - 3TET H53 128 4.003 3.813 0.498 - 3TET H54 129 4.133 3.696 0.538 - 3TET H55 130 3.959 3.650 0.559 - 3TET H56 131 4.500 4.082 -0.162 - 3TET H57 132 4.457 3.967 -0.380 - 4TET C67 133 3.850 3.627 0.184 - 4TET O7 134 3.880 3.511 0.158 - 4TET C68 135 3.765 3.706 0.092 - 4TET C69 136 3.654 3.640 0.032 - 4TET C70 137 3.567 3.708 -0.059 - 4TET C71 138 3.588 3.843 -0.081 - 4TET C72 139 3.493 3.918 -0.172 - 4TET C73 140 3.459 4.056 -0.163 - 4TET C74 141 3.380 4.119 -0.266 - 4TET C75 142 3.330 4.049 -0.371 - 4TET O8 143 3.279 4.111 -0.483 - 4TET C76 144 3.187 4.036 -0.566 - 4TET C77 145 3.359 3.907 -0.381 - 4TET C78 146 3.438 3.848 -0.284 - 4TET C79 147 3.488 4.145 -0.044 - 4TET C80 148 3.539 4.275 -0.063 - 4TET C81 149 3.565 4.359 0.046 - 4TET C82 150 3.553 4.309 0.175 - 4TET C83 151 3.502 4.181 0.195 - 4TET C84 152 3.470 4.095 0.087 - 4TET C85 153 3.494 4.128 0.341 - 4TET N4 154 3.604 4.035 0.362 - 4TET C86 155 3.359 4.057 0.370 - 4TET C87 156 3.703 3.911 -0.029 - 4TET C88 157 3.786 3.841 0.060 - 4TET H58 158 3.629 3.537 0.053 - 4TET H59 159 3.492 3.643 -0.104 - 4TET H60 160 3.360 4.225 -0.264 - 4TET H61 161 3.116 3.979 -0.507 - 4TET H62 162 3.243 3.972 -0.635 - 4TET H63 163 3.130 4.097 -0.636 - 4TET H64 164 3.322 3.849 -0.464 - 4TET H65 165 3.470 3.746 -0.305 - 4TET H66 166 3.563 4.320 -0.159 - 4TET H67 167 3.605 4.461 0.035 - 4TET H68 168 3.589 4.367 0.260 - 4TET H69 169 3.432 3.996 0.111 - 4TET H70 170 3.503 4.208 0.414 - 4TET H71 171 3.578 3.937 0.371 - 4TET H72 172 3.365 4.009 0.469 - 4TET H73 173 3.333 3.984 0.293 - 4TET H74 174 3.279 4.131 0.378 - 4TET H75 175 3.705 4.017 -0.050 - 4TET H76 176 3.864 3.901 0.103 - 5CAP C89 177 3.717 2.933 -0.454 - 5CAP O9 178 3.784 2.878 -0.344 - 5CAP H77 179 3.710 3.043 -0.444 - 5CAP H78 180 3.618 2.891 -0.468 - 5CAP H79 181 3.769 2.918 -0.549 - 6CAP C90 182 3.995 4.196 0.261 - 6CAP C91 183 3.919 4.236 0.389 - 6CAP C92 184 3.908 4.393 0.391 - 6CAP C93 185 3.988 4.193 0.519 - 6CAP O10 186 3.781 4.202 0.386 - 6CAP C94 187 3.739 4.068 0.379 - 6CAP O11 188 3.810 3.966 0.392 - 6CAP H80 189 3.937 4.231 0.174 - 6CAP H81 190 4.012 4.088 0.253 - 6CAP H82 191 4.089 4.250 0.256 - 6CAP H83 192 3.875 4.436 0.298 - 6CAP H84 193 3.999 4.453 0.401 - 6CAP H85 194 3.838 4.429 0.467 - 6CAP H86 195 3.983 4.085 0.528 - 6CAP H87 196 4.091 4.230 0.536 - 6CAP H88 197 3.927 4.225 0.604 - 4.31601 4.31601 4.31601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68800.0 - 197 - 1TET C1 1 3.852 2.904 -0.318 - 1TET O1 2 3.882 2.998 -0.387 - 1TET C2 3 3.935 2.873 -0.196 - 1TET C3 4 4.046 2.945 -0.152 - 1TET C4 5 4.121 2.908 -0.036 - 1TET C5 6 4.086 2.799 0.042 - 1TET C6 7 4.170 2.749 0.155 - 1TET C7 8 4.195 2.829 0.271 - 1TET C8 9 4.273 2.779 0.374 - 1TET C9 10 4.321 2.649 0.364 - 1TET O2 11 4.388 2.611 0.476 - 1TET C10 12 4.440 2.478 0.477 - 1TET C11 13 4.283 2.564 0.254 - 1TET C12 14 4.215 2.622 0.149 - 1TET C13 15 4.143 2.965 0.282 - 1TET C14 16 4.233 3.069 0.288 - 1TET C15 17 4.184 3.200 0.299 - 1TET C16 18 4.052 3.232 0.295 - 1TET C17 19 3.955 3.130 0.281 - 1TET C18 20 4.000 2.994 0.273 - 1TET C19 21 3.805 3.159 0.284 - 1TET N1 22 3.771 3.226 0.159 - 1TET C20 23 3.753 3.252 0.402 - 1TET C21 24 3.976 2.723 -0.011 - 1TET C22 25 3.905 2.759 -0.124 - 1TET H1 26 4.074 3.033 -0.208 - 1TET H2 27 4.214 2.961 -0.021 - 1TET H3 28 4.301 2.842 0.458 - 1TET H4 29 4.529 2.472 0.541 - 1TET H5 30 4.485 2.453 0.381 - 1TET H6 31 4.367 2.403 0.505 - 1TET H7 32 4.315 2.460 0.247 - 1TET H8 33 4.175 2.552 0.076 - 1TET H9 34 4.337 3.044 0.278 - 1TET H10 35 4.256 3.282 0.302 - 1TET H11 36 4.027 3.336 0.311 - 1TET H12 37 3.929 2.913 0.258 - 1TET H13 38 3.751 3.064 0.288 - 1TET H14 39 3.822 3.310 0.133 - 1TET H15 40 3.646 3.271 0.388 - 1TET H16 41 3.795 3.352 0.401 - 1TET H17 42 3.766 3.201 0.498 - 1TET H18 43 3.954 2.626 0.031 - 1TET H19 44 3.827 2.689 -0.150 - 2TET C23 45 3.694 3.168 0.057 - 2TET O3 46 3.633 3.065 0.078 - 2TET C24 47 3.666 3.244 -0.067 - 2TET C25 48 3.715 3.380 -0.089 - 2TET C26 49 3.683 3.445 -0.209 - 2TET C27 50 3.601 3.382 -0.310 - 2TET C28 51 3.574 3.446 -0.444 - 2TET C29 52 3.680 3.508 -0.517 - 2TET C30 53 3.646 3.569 -0.643 - 2TET C31 54 3.519 3.578 -0.683 - 2TET O4 55 3.503 3.656 -0.791 - 2TET C32 56 3.375 3.654 -0.850 - 2TET C33 57 3.416 3.514 -0.612 - 2TET C34 58 3.444 3.450 -0.488 - 2TET C35 59 3.820 3.484 -0.496 - 2TET C36 60 3.880 3.358 -0.482 - 2TET C37 61 4.018 3.338 -0.489 - 2TET C38 62 4.104 3.446 -0.518 - 2TET C39 63 4.057 3.575 -0.518 - 2TET C40 64 3.917 3.593 -0.506 - 2TET C41 65 4.146 3.688 -0.555 - 2TET N2 66 4.150 3.779 -0.440 - 2TET C42 67 4.105 3.759 -0.679 - 2TET C43 68 3.566 3.254 -0.290 - 2TET C44 69 3.592 3.181 -0.173 - 2TET H20 70 3.775 3.431 -0.015 - 2TET H21 71 3.721 3.547 -0.217 - 2TET H22 72 3.724 3.605 -0.707 - 2TET H23 73 3.380 3.693 -0.952 - 2TET H24 74 3.299 3.713 -0.798 - 2TET H25 75 3.340 3.551 -0.860 - 2TET H26 76 3.314 3.510 -0.645 - 2TET H27 77 3.363 3.412 -0.428 - 2TET H28 78 3.810 3.276 -0.472 - 2TET H29 79 4.047 3.234 -0.476 - 2TET H30 80 4.211 3.437 -0.531 - 2TET H31 81 3.883 3.694 -0.523 - 2TET H32 82 4.239 3.638 -0.583 - 2TET H33 83 4.096 3.760 -0.357 - 2TET H34 84 4.078 3.685 -0.755 - 2TET H35 85 4.175 3.834 -0.721 - 2TET H36 86 4.014 3.819 -0.669 - 2TET H37 87 3.510 3.199 -0.365 - 2TET H38 88 3.549 3.081 -0.169 - 3TET C45 89 4.260 3.867 -0.427 - 3TET O5 90 4.335 3.887 -0.522 - 3TET C46 91 4.281 3.930 -0.294 - 3TET C47 92 4.184 3.928 -0.198 - 3TET C48 93 4.208 3.980 -0.063 - 3TET C49 94 4.334 4.041 -0.034 - 3TET C50 95 4.362 4.084 0.108 - 3TET C51 96 4.330 3.999 0.217 - 3TET C52 97 4.359 4.046 0.345 - 3TET C53 98 4.419 4.172 0.367 - 3TET O6 99 4.442 4.202 0.498 - 3TET C54 100 4.443 4.340 0.531 - 3TET C55 101 4.439 4.252 0.260 - 3TET C56 102 4.414 4.210 0.134 - 3TET C57 103 4.283 3.862 0.203 - 3TET C58 104 4.362 3.764 0.131 - 3TET C59 105 4.322 3.633 0.133 - 3TET C60 106 4.211 3.594 0.209 - 3TET C61 107 4.134 3.688 0.275 - 3TET C62 108 4.172 3.819 0.262 - 3TET C63 109 4.007 3.645 0.340 - 3TET N3 110 3.901 3.706 0.266 - 3TET C64 111 4.006 3.698 0.481 - 3TET C65 112 4.429 4.043 -0.136 - 3TET C66 113 4.403 3.982 -0.256 - 3TET H39 114 4.086 3.884 -0.207 - 3TET H40 115 4.132 3.974 0.014 - 3TET H41 116 4.338 3.991 0.437 - 3TET H42 117 4.521 4.397 0.478 - 3TET H43 118 4.473 4.344 0.637 - 3TET H44 119 4.348 4.393 0.523 - 3TET H45 120 4.472 4.355 0.270 - 3TET H46 121 4.429 4.272 0.047 - 3TET H47 122 4.447 3.796 0.071 - 3TET H48 123 4.391 3.567 0.082 - 3TET H49 124 4.193 3.487 0.214 - 3TET H50 125 4.125 3.898 0.321 - 3TET H51 126 3.998 3.536 0.336 - 3TET H52 127 3.909 3.807 0.257 - 3TET H53 128 4.101 3.676 0.533 - 3TET H54 129 3.924 3.653 0.537 - 3TET H55 130 3.990 3.806 0.474 - 3TET H56 131 4.524 4.090 -0.111 - 3TET H57 132 4.482 3.971 -0.330 - 4TET C67 133 3.808 3.642 0.188 - 4TET O7 134 3.803 3.522 0.203 - 4TET C68 135 3.717 3.715 0.102 - 4TET C69 136 3.591 3.657 0.077 - 4TET C70 137 3.508 3.716 -0.016 - 4TET C71 138 3.544 3.830 -0.084 - 4TET C72 139 3.455 3.889 -0.184 - 4TET C73 140 3.431 4.028 -0.190 - 4TET C74 141 3.345 4.073 -0.295 - 4TET C75 142 3.281 3.994 -0.389 - 4TET O8 143 3.196 4.055 -0.482 - 4TET C76 144 3.138 3.964 -0.575 - 4TET C77 145 3.314 3.859 -0.383 - 4TET C78 146 3.394 3.805 -0.281 - 4TET C79 147 3.482 4.133 -0.101 - 4TET C80 148 3.546 4.247 -0.154 - 4TET C81 149 3.610 4.344 -0.067 - 4TET C82 150 3.615 4.316 0.069 - 4TET C83 151 3.544 4.205 0.124 - 4TET C84 152 3.482 4.115 0.039 - 4TET C85 153 3.559 4.175 0.266 - 4TET N4 154 3.657 4.068 0.280 - 4TET C86 155 3.422 4.124 0.324 - 4TET C87 156 3.668 3.891 -0.052 - 4TET C88 157 3.753 3.832 0.038 - 4TET H58 158 3.567 3.562 0.124 - 4TET H59 159 3.416 3.662 -0.032 - 4TET H60 160 3.323 4.179 -0.309 - 4TET H61 161 3.074 4.024 -0.640 - 4TET H62 162 3.081 3.887 -0.522 - 4TET H63 163 3.209 3.911 -0.640 - 4TET H64 164 3.280 3.784 -0.455 - 4TET H65 165 3.416 3.699 -0.280 - 4TET H66 166 3.561 4.262 -0.260 - 4TET H67 167 3.659 4.433 -0.106 - 4TET H68 168 3.679 4.387 0.120 - 4TET H69 169 3.436 4.024 0.072 - 4TET H70 170 3.593 4.267 0.313 - 4TET H71 171 3.635 3.975 0.246 - 4TET H72 172 3.351 4.207 0.311 - 4TET H73 173 3.432 4.104 0.431 - 4TET H74 174 3.390 4.032 0.273 - 4TET H75 175 3.708 3.979 -0.100 - 4TET H76 176 3.848 3.879 0.062 - 5CAP C89 177 3.657 2.859 -0.453 - 5CAP O9 178 3.742 2.821 -0.341 - 5CAP H77 179 3.712 2.850 -0.548 - 5CAP H78 180 3.615 2.959 -0.444 - 5CAP H79 181 3.575 2.787 -0.453 - 6CAP C90 182 4.035 4.237 0.199 - 6CAP C91 183 3.959 4.254 0.335 - 6CAP C92 184 3.956 4.404 0.384 - 6CAP C93 185 4.038 4.184 0.443 - 6CAP O10 186 3.821 4.223 0.336 - 6CAP C94 187 3.785 4.095 0.303 - 6CAP O11 188 3.857 3.995 0.286 - 6CAP H80 189 3.989 4.285 0.113 - 6CAP H81 190 4.057 4.133 0.170 - 6CAP H82 191 4.138 4.274 0.211 - 6CAP H83 192 4.056 4.448 0.387 - 6CAP H84 193 3.916 4.416 0.485 - 6CAP H85 194 3.892 4.468 0.323 - 6CAP H86 195 4.049 4.076 0.429 - 6CAP H87 196 4.140 4.221 0.448 - 6CAP H88 197 3.988 4.196 0.539 - 4.32812 4.32812 4.32812 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70000.0 - 197 - 1TET C1 1 3.686 2.894 -0.257 - 1TET O1 2 3.695 2.974 -0.346 - 1TET C2 3 3.806 2.867 -0.172 - 1TET C3 4 3.927 2.941 -0.177 - 1TET C4 5 4.038 2.901 -0.102 - 1TET C5 6 4.028 2.791 -0.020 - 1TET C6 7 4.145 2.749 0.059 - 1TET C7 8 4.218 2.833 0.146 - 1TET C8 9 4.331 2.778 0.213 - 1TET C9 10 4.362 2.639 0.203 - 1TET O2 11 4.467 2.579 0.261 - 1TET C10 12 4.506 2.628 0.389 - 1TET C11 13 4.285 2.561 0.122 - 1TET C12 14 4.179 2.616 0.046 - 1TET C13 15 4.185 2.973 0.163 - 1TET C14 16 4.283 3.071 0.170 - 1TET C15 17 4.244 3.198 0.204 - 1TET C16 18 4.116 3.232 0.229 - 1TET C17 19 4.018 3.129 0.239 - 1TET C18 20 4.059 3.002 0.208 - 1TET C19 21 3.880 3.158 0.292 - 1TET N1 22 3.797 3.228 0.196 - 1TET C20 23 3.883 3.238 0.423 - 1TET C21 24 3.910 2.718 -0.014 - 1TET C22 25 3.798 2.756 -0.084 - 1TET H1 26 3.928 3.035 -0.233 - 1TET H2 27 4.130 2.956 -0.108 - 1TET H3 28 4.392 2.841 0.277 - 1TET H4 29 4.573 2.715 0.378 - 1TET H5 30 4.562 2.548 0.437 - 1TET H6 31 4.426 2.666 0.453 - 1TET H7 32 4.312 2.458 0.104 - 1TET H8 33 4.130 2.559 -0.031 - 1TET H9 34 4.384 3.049 0.137 - 1TET H10 35 4.324 3.271 0.196 - 1TET H11 36 4.088 3.337 0.235 - 1TET H12 37 3.992 2.920 0.229 - 1TET H13 38 3.833 3.062 0.317 - 1TET H14 39 3.831 3.319 0.170 - 1TET H15 40 3.919 3.179 0.507 - 1TET H16 41 3.786 3.282 0.448 - 1TET H17 42 3.952 3.320 0.405 - 1TET H18 43 3.906 2.631 0.051 - 1TET H19 44 3.705 2.705 -0.064 - 2TET C23 45 3.695 3.169 0.120 - 2TET O3 46 3.645 3.070 0.171 - 2TET C24 47 3.657 3.227 -0.013 - 2TET C25 48 3.733 3.332 -0.072 - 2TET C26 49 3.698 3.385 -0.193 - 2TET C27 50 3.590 3.338 -0.265 - 2TET C28 51 3.561 3.408 -0.389 - 2TET C29 52 3.656 3.456 -0.480 - 2TET C30 53 3.616 3.524 -0.602 - 2TET C31 54 3.479 3.547 -0.626 - 2TET O4 55 3.443 3.608 -0.745 - 2TET C32 56 3.305 3.632 -0.771 - 2TET C33 57 3.391 3.501 -0.527 - 2TET C34 58 3.428 3.437 -0.412 - 2TET C35 59 3.802 3.428 -0.473 - 2TET C36 60 3.854 3.298 -0.442 - 2TET C37 61 3.987 3.274 -0.444 - 2TET C38 62 4.076 3.377 -0.483 - 2TET C39 63 4.033 3.507 -0.506 - 2TET C40 64 3.894 3.530 -0.504 - 2TET C41 65 4.133 3.621 -0.541 - 2TET N2 66 4.143 3.727 -0.442 - 2TET C42 67 4.094 3.683 -0.674 - 2TET C43 68 3.513 3.234 -0.210 - 2TET C44 69 3.547 3.187 -0.084 - 2TET H20 70 3.825 3.363 -0.022 - 2TET H21 71 3.751 3.473 -0.230 - 2TET H22 72 3.681 3.557 -0.681 - 2TET H23 73 3.299 3.668 -0.874 - 2TET H24 74 3.262 3.704 -0.700 - 2TET H25 75 3.244 3.543 -0.753 - 2TET H26 76 3.284 3.512 -0.543 - 2TET H27 77 3.354 3.410 -0.338 - 2TET H28 78 3.785 3.220 -0.413 - 2TET H29 79 4.028 3.179 -0.412 - 2TET H30 80 4.184 3.356 -0.481 - 2TET H31 81 3.861 3.630 -0.532 - 2TET H32 82 4.231 3.580 -0.565 - 2TET H33 83 4.089 3.712 -0.357 - 2TET H34 84 4.083 3.607 -0.751 - 2TET H35 85 4.166 3.753 -0.717 - 2TET H36 86 3.998 3.733 -0.664 - 2TET H37 87 3.426 3.196 -0.262 - 2TET H38 88 3.480 3.112 -0.041 - 3TET C45 89 4.264 3.792 -0.417 - 3TET O5 90 4.362 3.780 -0.488 - 3TET C46 91 4.284 3.875 -0.287 - 3TET C47 92 4.171 3.898 -0.198 - 3TET C48 93 4.188 3.973 -0.075 - 3TET C49 94 4.317 4.026 -0.039 - 3TET C50 95 4.331 4.101 0.085 - 3TET C51 96 4.327 4.039 0.216 - 3TET C52 97 4.364 4.113 0.327 - 3TET C53 98 4.400 4.245 0.310 - 3TET O6 99 4.423 4.314 0.430 - 3TET C54 100 4.478 4.446 0.419 - 3TET C55 101 4.411 4.308 0.185 - 3TET C56 102 4.372 4.233 0.072 - 3TET C57 103 4.300 3.889 0.224 - 3TET C58 104 4.404 3.797 0.195 - 3TET C59 105 4.386 3.657 0.215 - 3TET C60 106 4.260 3.613 0.265 - 3TET C61 107 4.155 3.701 0.303 - 3TET C62 108 4.179 3.837 0.280 - 3TET C63 109 4.025 3.654 0.369 - 3TET N3 110 3.917 3.703 0.288 - 3TET C64 111 4.011 3.707 0.518 - 3TET C65 112 4.419 4.009 -0.131 - 3TET C66 113 4.405 3.940 -0.254 - 3TET H39 114 4.076 3.848 -0.208 - 3TET H40 115 4.102 3.984 -0.010 - 3TET H41 116 4.363 4.062 0.423 - 3TET H42 117 4.564 4.452 0.353 - 3TET H43 118 4.516 4.477 0.518 - 3TET H44 119 4.400 4.518 0.391 - 3TET H45 120 4.440 4.412 0.168 - 3TET H46 121 4.386 4.275 -0.027 - 3TET H47 122 4.488 3.847 0.148 - 3TET H48 123 4.463 3.583 0.195 - 3TET H49 124 4.243 3.508 0.286 - 3TET H50 125 4.100 3.903 0.316 - 3TET H51 126 4.021 3.544 0.377 - 3TET H52 127 3.901 3.804 0.287 - 3TET H53 128 3.907 3.703 0.553 - 3TET H54 129 4.040 3.812 0.525 - 3TET H55 130 4.071 3.648 0.587 - 3TET H56 131 4.516 4.051 -0.107 - 3TET H57 132 4.494 3.940 -0.315 - 4TET C67 133 3.862 3.640 0.177 - 4TET O7 134 3.880 3.522 0.163 - 4TET C68 135 3.776 3.718 0.085 - 4TET C69 136 3.664 3.656 0.024 - 4TET C70 137 3.588 3.725 -0.074 - 4TET C71 138 3.616 3.857 -0.120 - 4TET C72 139 3.531 3.925 -0.213 - 4TET C73 140 3.482 4.057 -0.201 - 4TET C74 141 3.392 4.105 -0.296 - 4TET C75 142 3.351 4.031 -0.408 - 4TET O8 143 3.262 4.097 -0.494 - 4TET C76 144 3.269 4.054 -0.632 - 4TET C77 145 3.401 3.900 -0.420 - 4TET C78 146 3.490 3.844 -0.325 - 4TET C79 147 3.511 4.148 -0.090 - 4TET C80 148 3.569 4.271 -0.109 - 4TET C81 149 3.594 4.351 -0.002 - 4TET C82 150 3.581 4.298 0.130 - 4TET C83 151 3.529 4.170 0.156 - 4TET C84 152 3.488 4.102 0.041 - 4TET C85 153 3.530 4.113 0.296 - 4TET N4 154 3.644 4.025 0.319 - 4TET C86 155 3.409 4.032 0.313 - 4TET C87 156 3.726 3.920 -0.050 - 4TET C88 157 3.799 3.848 0.049 - 4TET H58 158 3.634 3.555 0.050 - 4TET H59 159 3.498 3.682 -0.117 - 4TET H60 160 3.349 4.203 -0.282 - 4TET H61 161 3.222 4.135 -0.690 - 4TET H62 162 3.224 3.955 -0.650 - 4TET H63 163 3.372 4.052 -0.666 - 4TET H64 164 3.380 3.842 -0.509 - 4TET H65 165 3.530 3.743 -0.331 - 4TET H66 166 3.593 4.301 -0.211 - 4TET H67 167 3.622 4.456 -0.003 - 4TET H68 168 3.606 4.368 0.210 - 4TET H69 169 3.448 4.001 0.044 - 4TET H70 170 3.531 4.196 0.370 - 4TET H71 171 3.635 3.926 0.295 - 4TET H72 172 3.390 4.011 0.419 - 4TET H73 173 3.418 3.940 0.254 - 4TET H74 174 3.321 4.082 0.273 - 4TET H75 175 3.760 4.022 -0.066 - 4TET H76 176 3.885 3.897 0.093 - 5CAP C89 177 3.452 2.863 -0.298 - 5CAP O9 178 3.570 2.833 -0.218 - 5CAP H77 179 3.426 2.969 -0.291 - 5CAP H78 180 3.372 2.799 -0.260 - 5CAP H79 181 3.471 2.835 -0.402 - 6CAP C90 182 3.988 4.233 0.199 - 6CAP C91 183 3.927 4.262 0.335 - 6CAP C92 184 3.896 4.410 0.357 - 6CAP C93 185 4.024 4.221 0.444 - 6CAP O10 186 3.794 4.202 0.349 - 6CAP C94 187 3.773 4.070 0.325 - 6CAP O11 188 3.857 3.982 0.329 - 6CAP H80 189 4.068 4.303 0.174 - 6CAP H81 190 3.908 4.247 0.127 - 6CAP H82 191 4.026 4.130 0.194 - 6CAP H83 192 3.840 4.427 0.450 - 6CAP H84 193 3.835 4.447 0.275 - 6CAP H85 194 3.990 4.468 0.356 - 6CAP H86 195 3.978 4.215 0.543 - 6CAP H87 196 4.057 4.121 0.416 - 6CAP H88 197 4.113 4.283 0.454 - 4.32844 4.32844 4.32844 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70400.0 - 197 - 1TET C1 1 3.756 2.889 -0.268 - 1TET O1 2 3.778 2.945 -0.375 - 1TET C2 3 3.866 2.861 -0.179 - 1TET C3 4 3.989 2.917 -0.197 - 1TET C4 5 4.097 2.890 -0.111 - 1TET C5 6 4.081 2.794 -0.013 - 1TET C6 7 4.191 2.758 0.078 - 1TET C7 8 4.248 2.850 0.168 - 1TET C8 9 4.354 2.806 0.247 - 1TET C9 10 4.387 2.668 0.249 - 1TET O2 11 4.489 2.611 0.326 - 1TET C10 12 4.586 2.695 0.396 - 1TET C11 13 4.328 2.580 0.156 - 1TET C12 14 4.226 2.626 0.072 - 1TET C13 15 4.198 2.982 0.192 - 1TET C14 16 4.278 3.097 0.193 - 1TET C15 17 4.233 3.225 0.225 - 1TET C16 18 4.096 3.249 0.259 - 1TET C17 19 4.011 3.136 0.245 - 1TET C18 20 4.060 3.009 0.221 - 1TET C19 21 3.862 3.155 0.273 - 1TET N1 22 3.796 3.214 0.165 - 1TET C20 23 3.826 3.226 0.406 - 1TET C21 24 3.958 2.725 -0.003 - 1TET C22 25 3.854 2.756 -0.083 - 1TET H1 26 4.009 2.994 -0.271 - 1TET H2 27 4.187 2.949 -0.127 - 1TET H3 28 4.410 2.880 0.304 - 1TET H4 29 4.603 2.783 0.332 - 1TET H5 30 4.677 2.635 0.408 - 1TET H6 31 4.550 2.732 0.492 - 1TET H7 32 4.359 2.477 0.145 - 1TET H8 33 4.188 2.560 -0.006 - 1TET H9 34 4.380 3.088 0.156 - 1TET H10 35 4.300 3.310 0.237 - 1TET H11 36 4.055 3.345 0.286 - 1TET H12 37 3.991 2.926 0.226 - 1TET H13 38 3.817 3.058 0.295 - 1TET H14 39 3.842 3.298 0.132 - 1TET H15 40 3.872 3.179 0.493 - 1TET H16 41 3.718 3.218 0.421 - 1TET H17 42 3.857 3.331 0.404 - 1TET H18 43 3.952 2.641 0.064 - 1TET H19 44 3.760 2.705 -0.063 - 2TET C23 45 3.681 3.163 0.101 - 2TET O3 46 3.632 3.058 0.142 - 2TET C24 47 3.633 3.231 -0.021 - 2TET C25 48 3.683 3.353 -0.062 - 2TET C26 49 3.646 3.408 -0.182 - 2TET C27 50 3.550 3.353 -0.255 - 2TET C28 51 3.513 3.418 -0.384 - 2TET C29 52 3.603 3.473 -0.484 - 2TET C30 53 3.550 3.544 -0.594 - 2TET C31 54 3.407 3.561 -0.611 - 2TET O4 55 3.353 3.634 -0.714 - 2TET C32 56 3.445 3.691 -0.807 - 2TET C33 57 3.327 3.515 -0.513 - 2TET C34 58 3.377 3.441 -0.404 - 2TET C35 59 3.747 3.443 -0.480 - 2TET C36 60 3.791 3.309 -0.457 - 2TET C37 61 3.919 3.274 -0.457 - 2TET C38 62 4.018 3.373 -0.488 - 2TET C39 63 3.986 3.508 -0.516 - 2TET C40 64 3.851 3.542 -0.501 - 2TET C41 65 4.097 3.610 -0.541 - 2TET N2 66 4.127 3.691 -0.420 - 2TET C42 67 4.064 3.704 -0.660 - 2TET C43 68 3.486 3.234 -0.214 - 2TET C44 69 3.537 3.165 -0.103 - 2TET H20 70 3.756 3.401 0.004 - 2TET H21 71 3.688 3.503 -0.212 - 2TET H22 72 3.623 3.576 -0.667 - 2TET H23 73 3.396 3.767 -0.869 - 2TET H24 74 3.481 3.614 -0.876 - 2TET H25 75 3.524 3.742 -0.751 - 2TET H26 76 3.220 3.528 -0.516 - 2TET H27 77 3.307 3.410 -0.326 - 2TET H28 78 3.714 3.235 -0.439 - 2TET H29 79 3.949 3.171 -0.448 - 2TET H30 80 4.123 3.344 -0.490 - 2TET H31 81 3.819 3.644 -0.521 - 2TET H32 82 4.183 3.549 -0.571 - 2TET H33 83 4.065 3.678 -0.339 - 2TET H34 84 4.033 3.644 -0.746 - 2TET H35 85 4.146 3.768 -0.694 - 2TET H36 86 3.981 3.770 -0.631 - 2TET H37 87 3.415 3.178 -0.276 - 2TET H38 88 3.490 3.070 -0.082 - 3TET C45 89 4.247 3.751 -0.390 - 3TET O5 90 4.340 3.731 -0.470 - 3TET C46 91 4.268 3.832 -0.263 - 3TET C47 92 4.169 3.851 -0.165 - 3TET C48 93 4.197 3.929 -0.052 - 3TET C49 94 4.322 3.988 -0.031 - 3TET C50 95 4.350 4.063 0.093 - 3TET C51 96 4.332 4.008 0.216 - 3TET C52 97 4.347 4.082 0.337 - 3TET C53 98 4.396 4.210 0.338 - 3TET O6 99 4.417 4.281 0.452 - 3TET C54 100 4.532 4.358 0.451 - 3TET C55 101 4.413 4.266 0.215 - 3TET C56 102 4.400 4.195 0.092 - 3TET C57 103 4.293 3.866 0.233 - 3TET C58 104 4.377 3.760 0.185 - 3TET C59 105 4.338 3.627 0.208 - 3TET C60 106 4.225 3.603 0.285 - 3TET C61 107 4.143 3.707 0.335 - 3TET C62 108 4.178 3.843 0.309 - 3TET C63 109 4.007 3.669 0.391 - 3TET N3 110 3.899 3.722 0.307 - 3TET C64 111 3.993 3.726 0.529 - 3TET C65 112 4.415 3.974 -0.131 - 3TET C66 113 4.390 3.897 -0.243 - 3TET H39 114 4.069 3.810 -0.181 - 3TET H40 115 4.118 3.949 0.020 - 3TET H41 116 4.325 4.026 0.427 - 3TET H42 117 4.548 4.398 0.552 - 3TET H43 118 4.525 4.447 0.387 - 3TET H44 119 4.620 4.298 0.428 - 3TET H45 120 4.444 4.371 0.218 - 3TET H46 121 4.416 4.245 -0.004 - 3TET H47 122 4.473 3.781 0.140 - 3TET H48 123 4.399 3.546 0.166 - 3TET H49 124 4.193 3.500 0.294 - 3TET H50 125 4.111 3.921 0.344 - 3TET H51 126 3.993 3.561 0.401 - 3TET H52 127 3.890 3.824 0.307 - 3TET H53 128 3.999 3.833 0.510 - 3TET H54 129 4.076 3.691 0.590 - 3TET H55 130 3.898 3.693 0.573 - 3TET H56 131 4.512 4.020 -0.113 - 3TET H57 132 4.474 3.890 -0.311 - 4TET C67 133 3.836 3.648 0.208 - 4TET O7 134 3.853 3.528 0.192 - 4TET C68 135 3.753 3.723 0.106 - 4TET C69 136 3.635 3.668 0.062 - 4TET C70 137 3.569 3.729 -0.048 - 4TET C71 138 3.611 3.847 -0.107 - 4TET C72 139 3.534 3.900 -0.220 - 4TET C73 140 3.484 4.034 -0.224 - 4TET C74 141 3.417 4.076 -0.341 - 4TET C75 142 3.395 3.988 -0.450 - 4TET O8 143 3.340 4.026 -0.572 - 4TET C76 144 3.295 4.160 -0.588 - 4TET C77 145 3.445 3.861 -0.444 - 4TET C78 146 3.510 3.816 -0.326 - 4TET C79 147 3.512 4.129 -0.118 - 4TET C80 148 3.580 4.246 -0.154 - 4TET C81 149 3.618 4.333 -0.050 - 4TET C82 150 3.596 4.304 0.086 - 4TET C83 151 3.523 4.187 0.115 - 4TET C84 152 3.487 4.098 0.014 - 4TET C85 153 3.499 4.157 0.265 - 4TET N4 154 3.598 4.055 0.289 - 4TET C86 155 3.364 4.109 0.290 - 4TET C87 156 3.729 3.904 -0.054 - 4TET C88 157 3.796 3.846 0.052 - 4TET H58 158 3.599 3.576 0.106 - 4TET H59 159 3.486 3.674 -0.093 - 4TET H60 160 3.391 4.181 -0.343 - 4TET H61 161 3.378 4.231 -0.583 - 4TET H62 162 3.216 4.186 -0.518 - 4TET H63 163 3.249 4.171 -0.686 - 4TET H64 164 3.443 3.791 -0.526 - 4TET H65 165 3.547 3.715 -0.324 - 4TET H66 166 3.609 4.272 -0.254 - 4TET H67 167 3.671 4.424 -0.076 - 4TET H68 168 3.618 4.378 0.162 - 4TET H69 169 3.442 4.002 0.035 - 4TET H70 170 3.521 4.248 0.321 - 4TET H71 171 3.591 3.969 0.237 - 4TET H72 172 3.318 4.054 0.207 - 4TET H73 173 3.300 4.194 0.316 - 4TET H74 174 3.377 4.040 0.374 - 4TET H75 175 3.768 4.001 -0.086 - 4TET H76 176 3.889 3.891 0.085 - 5CAP C89 177 3.517 2.885 -0.307 - 5CAP O9 178 3.629 2.843 -0.229 - 5CAP H77 179 3.535 2.976 -0.364 - 5CAP H78 180 3.433 2.902 -0.238 - 5CAP H79 181 3.501 2.801 -0.374 - 6CAP C90 182 3.984 4.180 0.194 - 6CAP C91 183 3.911 4.243 0.314 - 6CAP C92 184 3.919 4.394 0.288 - 6CAP C93 185 3.994 4.202 0.441 - 6CAP O10 186 3.770 4.210 0.317 - 6CAP C94 187 3.731 4.087 0.315 - 6CAP O11 188 3.796 3.987 0.336 - 6CAP H80 189 4.087 4.218 0.189 - 6CAP H81 190 3.927 4.185 0.100 - 6CAP H82 191 4.001 4.074 0.219 - 6CAP H83 192 3.878 4.447 0.374 - 6CAP H84 193 3.858 4.429 0.204 - 6CAP H85 194 4.025 4.419 0.277 - 6CAP H86 195 3.950 4.251 0.530 - 6CAP H87 196 3.985 4.094 0.450 - 6CAP H88 197 4.100 4.226 0.438 - 4.32164 4.32164 4.32164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 71000.0 - 197 - 1TET C1 1 3.756 2.906 -0.241 - 1TET O1 2 3.773 2.995 -0.324 - 1TET C2 3 3.871 2.873 -0.157 - 1TET C3 4 3.989 2.949 -0.151 - 1TET C4 5 4.100 2.916 -0.066 - 1TET C5 6 4.094 2.802 0.014 - 1TET C6 7 4.201 2.767 0.114 - 1TET C7 8 4.261 2.865 0.202 - 1TET C8 9 4.371 2.823 0.274 - 1TET C9 10 4.419 2.690 0.265 - 1TET O2 11 4.523 2.659 0.352 - 1TET C10 12 4.533 2.525 0.400 - 1TET C11 13 4.358 2.598 0.178 - 1TET C12 14 4.249 2.639 0.106 - 1TET C13 15 4.201 2.996 0.222 - 1TET C14 16 4.286 3.098 0.220 - 1TET C15 17 4.229 3.225 0.225 - 1TET C16 18 4.096 3.250 0.236 - 1TET C17 19 4.002 3.143 0.251 - 1TET C18 20 4.061 3.018 0.242 - 1TET C19 21 3.847 3.164 0.270 - 1TET N1 22 3.787 3.218 0.153 - 1TET C20 23 3.827 3.242 0.395 - 1TET C21 24 3.976 2.720 0.008 - 1TET C22 25 3.875 2.758 -0.073 - 1TET H1 26 3.999 3.034 -0.218 - 1TET H2 27 4.191 2.974 -0.065 - 1TET H3 28 4.417 2.896 0.341 - 1TET H4 29 4.599 2.520 0.486 - 1TET H5 30 4.570 2.465 0.316 - 1TET H6 31 4.437 2.482 0.433 - 1TET H7 32 4.391 2.496 0.167 - 1TET H8 33 4.213 2.572 0.028 - 1TET H9 34 4.391 3.078 0.200 - 1TET H10 35 4.300 3.308 0.219 - 1TET H11 36 4.056 3.351 0.241 - 1TET H12 37 4.007 2.924 0.247 - 1TET H13 38 3.801 3.068 0.293 - 1TET H14 39 3.792 3.318 0.130 - 1TET H15 40 3.721 3.254 0.416 - 1TET H16 41 3.865 3.344 0.388 - 1TET H17 42 3.878 3.187 0.474 - 1TET H18 43 3.969 2.632 0.071 - 1TET H19 44 3.786 2.695 -0.071 - 2TET C23 45 3.699 3.151 0.073 - 2TET O3 46 3.648 3.049 0.108 - 2TET C24 47 3.656 3.222 -0.052 - 2TET C25 48 3.699 3.351 -0.091 - 2TET C26 49 3.652 3.409 -0.212 - 2TET C27 50 3.551 3.352 -0.289 - 2TET C28 51 3.516 3.415 -0.414 - 2TET C29 52 3.616 3.452 -0.512 - 2TET C30 53 3.573 3.515 -0.625 - 2TET C31 54 3.435 3.552 -0.649 - 2TET O4 55 3.388 3.633 -0.753 - 2TET C32 56 3.482 3.722 -0.820 - 2TET C33 57 3.341 3.514 -0.549 - 2TET C34 58 3.382 3.445 -0.438 - 2TET C35 59 3.761 3.426 -0.499 - 2TET C36 60 3.800 3.303 -0.455 - 2TET C37 61 3.937 3.272 -0.444 - 2TET C38 62 4.036 3.365 -0.472 - 2TET C39 63 3.994 3.489 -0.518 - 2TET C40 64 3.858 3.522 -0.532 - 2TET C41 65 4.103 3.586 -0.558 - 2TET N2 66 4.127 3.687 -0.454 - 2TET C42 67 4.067 3.663 -0.684 - 2TET C43 68 3.500 3.227 -0.245 - 2TET C44 69 3.553 3.164 -0.133 - 2TET H20 70 3.766 3.412 -0.031 - 2TET H21 71 3.704 3.500 -0.239 - 2TET H22 72 3.639 3.536 -0.709 - 2TET H23 73 3.554 3.670 -0.883 - 2TET H24 74 3.536 3.773 -0.741 - 2TET H25 75 3.426 3.795 -0.881 - 2TET H26 76 3.233 3.531 -0.560 - 2TET H27 77 3.306 3.422 -0.364 - 2TET H28 78 3.721 3.235 -0.426 - 2TET H29 79 3.979 3.180 -0.404 - 2TET H30 80 4.141 3.336 -0.468 - 2TET H31 81 3.822 3.620 -0.561 - 2TET H32 82 4.191 3.525 -0.577 - 2TET H33 83 4.050 3.722 -0.398 - 2TET H34 84 4.152 3.724 -0.718 - 2TET H35 85 3.980 3.726 -0.661 - 2TET H36 86 4.034 3.602 -0.769 - 2TET H37 87 3.424 3.181 -0.306 - 2TET H38 88 3.508 3.068 -0.110 - 3TET C45 89 4.250 3.729 -0.413 - 3TET O5 90 4.345 3.691 -0.484 - 3TET C46 91 4.264 3.822 -0.300 - 3TET C47 92 4.155 3.856 -0.218 - 3TET C48 93 4.171 3.950 -0.115 - 3TET C49 94 4.298 4.005 -0.080 - 3TET C50 95 4.322 4.077 0.037 - 3TET C51 96 4.310 4.025 0.167 - 3TET C52 97 4.316 4.109 0.281 - 3TET C53 98 4.354 4.244 0.272 - 3TET O6 99 4.379 4.326 0.375 - 3TET C54 100 4.441 4.265 0.493 - 3TET C55 101 4.382 4.292 0.142 - 3TET C56 102 4.362 4.211 0.026 - 3TET C57 103 4.279 3.886 0.198 - 3TET C58 104 4.379 3.792 0.163 - 3TET C59 105 4.360 3.660 0.193 - 3TET C60 106 4.246 3.612 0.252 - 3TET C61 107 4.147 3.709 0.297 - 3TET C62 108 4.163 3.842 0.264 - 3TET C63 109 4.018 3.661 0.360 - 3TET N3 110 3.905 3.718 0.287 - 3TET C64 111 4.008 3.717 0.506 - 3TET C65 112 4.400 3.967 -0.168 - 3TET C66 113 4.385 3.882 -0.276 - 3TET H39 114 4.059 3.806 -0.229 - 3TET H40 115 4.093 3.984 -0.049 - 3TET H41 116 4.317 4.059 0.377 - 3TET H42 117 4.513 4.339 0.531 - 3TET H43 118 4.504 4.181 0.466 - 3TET H44 119 4.367 4.231 0.565 - 3TET H45 120 4.422 4.393 0.145 - 3TET H46 121 4.389 4.260 -0.068 - 3TET H47 122 4.463 3.835 0.111 - 3TET H48 123 4.434 3.590 0.153 - 3TET H49 124 4.242 3.507 0.280 - 3TET H50 125 4.086 3.910 0.298 - 3TET H51 126 4.019 3.551 0.355 - 3TET H52 127 3.900 3.820 0.284 - 3TET H53 128 4.094 3.695 0.571 - 3TET H54 129 3.923 3.674 0.560 - 3TET H55 130 3.986 3.823 0.503 - 3TET H56 131 4.501 4.000 -0.142 - 3TET H57 132 4.475 3.864 -0.334 - 4TET C67 133 3.837 3.649 0.190 - 4TET O7 134 3.836 3.524 0.186 - 4TET C68 135 3.763 3.720 0.087 - 4TET C69 136 3.645 3.664 0.036 - 4TET C70 137 3.565 3.730 -0.052 - 4TET C71 138 3.607 3.847 -0.114 - 4TET C72 139 3.534 3.912 -0.229 - 4TET C73 140 3.511 4.051 -0.239 - 4TET C74 141 3.444 4.102 -0.356 - 4TET C75 142 3.407 4.015 -0.462 - 4TET O8 143 3.338 4.059 -0.573 - 4TET C76 144 3.230 4.154 -0.555 - 4TET C77 145 3.436 3.880 -0.449 - 4TET C78 146 3.497 3.822 -0.337 - 4TET C79 147 3.533 4.148 -0.127 - 4TET C80 148 3.571 4.280 -0.153 - 4TET C81 149 3.599 4.369 -0.052 - 4TET C82 150 3.585 4.338 0.082 - 4TET C83 151 3.543 4.211 0.113 - 4TET C84 152 3.518 4.115 0.008 - 4TET C85 153 3.534 4.176 0.257 - 4TET N4 154 3.634 4.074 0.280 - 4TET C86 155 3.392 4.123 0.292 - 4TET C87 156 3.729 3.898 -0.074 - 4TET C88 157 3.802 3.847 0.036 - 4TET H58 158 3.614 3.570 0.080 - 4TET H59 159 3.475 3.681 -0.089 - 4TET H60 160 3.420 4.208 -0.355 - 4TET H61 161 3.269 4.255 -0.539 - 4TET H62 162 3.159 4.134 -0.475 - 4TET H63 163 3.175 4.164 -0.649 - 4TET H64 164 3.412 3.811 -0.531 - 4TET H65 165 3.511 3.714 -0.336 - 4TET H66 166 3.585 4.299 -0.259 - 4TET H67 167 3.632 4.468 -0.085 - 4TET H68 168 3.607 4.417 0.153 - 4TET H69 169 3.495 4.015 0.045 - 4TET H70 170 3.535 4.266 0.321 - 4TET H71 171 3.647 4.004 0.208 - 4TET H72 172 3.386 4.026 0.242 - 4TET H73 173 3.315 4.194 0.262 - 4TET H74 174 3.397 4.108 0.400 - 4TET H75 175 3.760 3.992 -0.120 - 4TET H76 176 3.891 3.903 0.066 - 5CAP C89 177 3.547 2.856 -0.320 - 5CAP O9 178 3.651 2.818 -0.233 - 5CAP H77 179 3.575 2.846 -0.425 - 5CAP H78 180 3.518 2.960 -0.305 - 5CAP H79 181 3.462 2.794 -0.294 - 6CAP C90 182 3.984 4.284 0.308 - 6CAP C91 183 3.908 4.262 0.438 - 6CAP C92 184 3.895 4.396 0.509 - 6CAP C93 185 3.992 4.159 0.526 - 6CAP O10 186 3.776 4.217 0.409 - 6CAP C94 187 3.751 4.102 0.345 - 6CAP O11 188 3.826 4.007 0.338 - 6CAP H80 189 3.975 4.194 0.247 - 6CAP H81 190 4.091 4.301 0.323 - 6CAP H82 191 3.948 4.369 0.252 - 6CAP H83 192 3.844 4.375 0.604 - 6CAP H84 193 3.830 4.468 0.456 - 6CAP H85 194 3.993 4.438 0.532 - 6CAP H86 195 3.925 4.110 0.598 - 6CAP H87 196 4.024 4.081 0.457 - 6CAP H88 197 4.081 4.206 0.569 - 4.33492 4.33492 4.33492 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74600.0 - 197 - 1TET C1 1 3.852 2.787 0.722 - 1TET O1 2 3.761 2.723 0.766 - 1TET C2 3 3.913 2.760 0.593 - 1TET C3 4 4.020 2.837 0.550 - 1TET C4 5 4.082 2.816 0.427 - 1TET C5 6 4.033 2.714 0.342 - 1TET C6 7 4.098 2.684 0.209 - 1TET C7 8 4.149 2.783 0.123 - 1TET C8 9 4.222 2.739 0.007 - 1TET C9 10 4.249 2.607 -0.015 - 1TET O2 11 4.330 2.545 -0.106 - 1TET C10 12 4.358 2.619 -0.232 - 1TET C11 13 4.200 2.511 0.077 - 1TET C12 14 4.123 2.551 0.183 - 1TET C13 15 4.112 2.929 0.142 - 1TET C14 16 4.214 3.027 0.143 - 1TET C15 17 4.184 3.167 0.147 - 1TET C16 18 4.051 3.207 0.153 - 1TET C17 19 3.948 3.109 0.158 - 1TET C18 20 3.982 2.970 0.149 - 1TET C19 21 3.800 3.149 0.160 - 1TET N1 22 3.773 3.224 0.037 - 1TET C20 23 3.774 3.232 0.281 - 1TET C21 24 3.935 2.627 0.388 - 1TET C22 25 3.871 2.660 0.506 - 1TET H1 26 4.056 2.916 0.615 - 1TET H2 27 4.175 2.870 0.404 - 1TET H3 28 4.271 2.809 -0.061 - 1TET H4 29 4.455 2.667 -0.216 - 1TET H5 30 4.285 2.697 -0.258 - 1TET H6 31 4.369 2.557 -0.321 - 1TET H7 32 4.216 2.406 0.059 - 1TET H8 33 4.088 2.473 0.250 - 1TET H9 34 4.320 3.006 0.148 - 1TET H10 35 4.269 3.233 0.158 - 1TET H11 36 4.027 3.312 0.153 - 1TET H12 37 3.902 2.897 0.151 - 1TET H13 38 3.743 3.055 0.157 - 1TET H14 39 3.811 3.318 0.031 - 1TET H15 40 3.792 3.170 0.369 - 1TET H16 41 3.671 3.266 0.287 - 1TET H17 42 3.842 3.317 0.292 - 1TET H18 43 3.897 2.537 0.340 - 1TET H19 44 3.790 2.593 0.535 - 2TET C23 45 3.699 3.170 -0.067 - 2TET O3 46 3.657 3.055 -0.067 - 2TET C24 47 3.677 3.255 -0.186 - 2TET C25 48 3.746 3.380 -0.201 - 2TET C26 49 3.727 3.452 -0.320 - 2TET C27 50 3.645 3.405 -0.427 - 2TET C28 51 3.615 3.475 -0.558 - 2TET C29 52 3.715 3.527 -0.639 - 2TET C30 53 3.682 3.593 -0.760 - 2TET C31 54 3.553 3.620 -0.796 - 2TET O4 55 3.532 3.707 -0.902 - 2TET C32 56 3.407 3.769 -0.911 - 2TET C33 57 3.450 3.566 -0.718 - 2TET C34 58 3.478 3.497 -0.598 - 2TET C35 59 3.860 3.521 -0.605 - 2TET C36 60 3.919 3.402 -0.570 - 2TET C37 61 4.051 3.386 -0.547 - 2TET C38 62 4.133 3.496 -0.557 - 2TET C39 63 4.079 3.627 -0.589 - 2TET C40 64 3.937 3.634 -0.613 - 2TET C41 65 4.168 3.748 -0.610 - 2TET N2 66 4.174 3.813 -0.480 - 2TET C42 67 4.116 3.843 -0.720 - 2TET C43 68 3.580 3.284 -0.406 - 2TET C44 69 3.597 3.210 -0.289 - 2TET H20 70 3.807 3.423 -0.122 - 2TET H21 71 3.775 3.549 -0.329 - 2TET H22 72 3.757 3.644 -0.819 - 2TET H23 73 3.419 3.841 -0.993 - 2TET H24 74 3.377 3.823 -0.821 - 2TET H25 75 3.331 3.694 -0.937 - 2TET H26 76 3.345 3.583 -0.735 - 2TET H27 77 3.394 3.466 -0.537 - 2TET H28 78 3.860 3.311 -0.570 - 2TET H29 79 4.085 3.288 -0.516 - 2TET H30 80 4.241 3.492 -0.540 - 2TET H31 81 3.891 3.729 -0.633 - 2TET H32 82 4.270 3.719 -0.637 - 2TET H33 83 4.108 3.789 -0.406 - 2TET H34 84 4.185 3.928 -0.727 - 2TET H35 85 4.016 3.881 -0.695 - 2TET H36 86 4.117 3.792 -0.817 - 2TET H37 87 3.521 3.245 -0.489 - 2TET H38 88 3.547 3.113 -0.294 - 3TET C45 89 4.288 3.889 -0.442 - 3TET O5 90 4.372 3.916 -0.529 - 3TET C46 91 4.306 3.942 -0.307 - 3TET C47 92 4.207 3.937 -0.208 - 3TET C48 93 4.230 3.980 -0.079 - 3TET C49 94 4.354 4.040 -0.036 - 3TET C50 95 4.378 4.094 0.095 - 3TET C51 96 4.341 4.018 0.216 - 3TET C52 97 4.341 4.079 0.341 - 3TET C53 98 4.387 4.208 0.359 - 3TET O6 99 4.402 4.260 0.486 - 3TET C54 100 4.451 4.390 0.514 - 3TET C55 101 4.436 4.276 0.247 - 3TET C56 102 4.423 4.220 0.118 - 3TET C57 103 4.308 3.872 0.213 - 3TET C58 104 4.403 3.787 0.156 - 3TET C59 105 4.369 3.645 0.141 - 3TET C60 106 4.245 3.596 0.184 - 3TET C61 107 4.152 3.680 0.248 - 3TET C62 108 4.186 3.818 0.260 - 3TET C63 109 4.020 3.623 0.293 - 3TET N3 110 3.914 3.683 0.216 - 3TET C64 111 3.995 3.657 0.445 - 3TET C65 112 4.449 4.051 -0.140 - 3TET C66 113 4.426 4.004 -0.271 - 3TET H39 114 4.109 3.899 -0.231 - 3TET H40 115 4.151 3.977 -0.004 - 3TET H41 116 4.306 4.025 0.428 - 3TET H42 117 4.426 4.472 0.448 - 3TET H43 118 4.559 4.389 0.528 - 3TET H44 119 4.400 4.411 0.609 - 3TET H45 120 4.470 4.378 0.252 - 3TET H46 121 4.438 4.285 0.033 - 3TET H47 122 4.496 3.830 0.121 - 3TET H48 123 4.427 3.570 0.087 - 3TET H49 124 4.220 3.491 0.177 - 3TET H50 125 4.122 3.887 0.312 - 3TET H51 126 4.024 3.513 0.289 - 3TET H52 127 3.885 3.780 0.234 - 3TET H53 128 4.003 3.763 0.473 - 3TET H54 129 4.060 3.598 0.510 - 3TET H55 130 3.895 3.621 0.471 - 3TET H56 131 4.545 4.099 -0.121 - 3TET H57 132 4.506 4.015 -0.343 - 4TET C67 133 3.846 3.618 0.115 - 4TET O7 134 3.874 3.500 0.103 - 4TET C68 135 3.752 3.686 0.028 - 4TET C69 136 3.636 3.618 -0.013 - 4TET C70 137 3.554 3.687 -0.106 - 4TET C71 138 3.579 3.819 -0.161 - 4TET C72 139 3.490 3.879 -0.259 - 4TET C73 140 3.439 4.013 -0.257 - 4TET C74 141 3.364 4.056 -0.367 - 4TET C75 142 3.351 3.980 -0.484 - 4TET O8 143 3.292 4.032 -0.597 - 4TET C76 144 3.342 4.164 -0.635 - 4TET C77 145 3.396 3.852 -0.480 - 4TET C78 146 3.460 3.800 -0.371 - 4TET C79 147 3.456 4.101 -0.135 - 4TET C80 148 3.494 4.233 -0.154 - 4TET C81 149 3.512 4.323 -0.047 - 4TET C82 150 3.502 4.273 0.080 - 4TET C83 151 3.455 4.139 0.104 - 4TET C84 152 3.434 4.055 -0.006 - 4TET C85 153 3.450 4.083 0.246 - 4TET N4 154 3.564 3.993 0.269 - 4TET C86 155 3.315 4.023 0.289 - 4TET C87 156 3.691 3.887 -0.097 - 4TET C88 157 3.775 3.822 -0.008 - 4TET H58 158 3.617 3.516 0.022 - 4TET H59 159 3.469 3.633 -0.148 - 4TET H60 160 3.328 4.158 -0.364 - 4TET H61 161 3.329 4.185 -0.741 - 4TET H62 162 3.446 4.179 -0.605 - 4TET H63 163 3.282 4.242 -0.586 - 4TET H64 164 3.376 3.788 -0.565 - 4TET H65 165 3.503 3.701 -0.380 - 4TET H66 166 3.509 4.271 -0.255 - 4TET H67 167 3.534 4.428 -0.058 - 4TET H68 168 3.526 4.331 0.169 - 4TET H69 169 3.400 3.955 0.019 - 4TET H70 170 3.466 4.166 0.316 - 4TET H71 171 3.560 3.892 0.254 - 4TET H72 172 3.283 3.934 0.234 - 4TET H73 173 3.229 4.089 0.274 - 4TET H74 174 3.316 3.995 0.395 - 4TET H75 175 3.718 3.986 -0.131 - 4TET H76 176 3.867 3.865 0.026 - 5CAP C89 177 3.870 2.905 0.937 - 5CAP O9 178 3.908 2.888 0.800 - 5CAP H77 179 3.939 2.970 0.991 - 5CAP H78 180 3.860 2.810 0.991 - 5CAP H79 181 3.771 2.950 0.931 - 6CAP C90 182 3.951 4.169 0.176 - 6CAP C91 183 3.864 4.216 0.289 - 6CAP C92 184 3.858 4.371 0.282 - 6CAP C93 185 3.944 4.171 0.418 - 6CAP O10 186 3.728 4.166 0.291 - 6CAP C94 187 3.697 4.028 0.277 - 6CAP O11 188 3.772 3.934 0.280 - 6CAP H80 189 4.049 4.215 0.186 - 6CAP H81 190 3.913 4.201 0.079 - 6CAP H82 191 3.976 4.063 0.178 - 6CAP H83 192 3.800 4.414 0.199 - 6CAP H84 193 3.957 4.417 0.287 - 6CAP H85 194 3.806 4.409 0.370 - 6CAP H86 195 4.041 4.222 0.414 - 6CAP H87 196 3.884 4.211 0.500 - 6CAP H88 197 3.957 4.062 0.432 - 4.32688 4.32688 4.32688 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82000.0 - 197 - 1TET C1 1 4.391 3.154 0.620 - 1TET O1 2 4.511 3.187 0.613 - 1TET C2 3 4.342 3.045 0.530 - 1TET C3 4 4.199 3.024 0.514 - 1TET C4 5 4.151 2.934 0.418 - 1TET C5 6 4.240 2.843 0.356 - 1TET C6 7 4.188 2.743 0.258 - 1TET C7 8 4.088 2.768 0.163 - 1TET C8 9 4.039 2.661 0.084 - 1TET C9 10 4.088 2.531 0.099 - 1TET O2 11 4.036 2.432 0.020 - 1TET C10 12 4.023 2.302 0.081 - 1TET C11 13 4.185 2.506 0.197 - 1TET C12 14 4.231 2.612 0.277 - 1TET C13 15 4.045 2.909 0.130 - 1TET C14 16 4.142 3.004 0.108 - 1TET C15 17 4.107 3.134 0.081 - 1TET C16 18 3.976 3.170 0.065 - 1TET C17 19 3.876 3.074 0.074 - 1TET C18 20 3.912 2.942 0.113 - 1TET C19 21 3.734 3.113 0.049 - 1TET N1 22 3.723 3.177 -0.084 - 1TET C20 23 3.672 3.195 0.159 - 1TET C21 24 4.376 2.844 0.391 - 1TET C22 25 4.425 2.945 0.474 - 1TET H1 26 4.125 3.084 0.566 - 1TET H2 27 4.043 2.933 0.407 - 1TET H3 28 3.975 2.683 -0.001 - 1TET H4 29 3.952 2.246 0.018 - 1TET H5 30 3.988 2.310 0.184 - 1TET H6 31 4.123 2.257 0.077 - 1TET H7 32 4.221 2.406 0.218 - 1TET H8 33 4.299 2.594 0.359 - 1TET H9 34 4.248 2.987 0.120 - 1TET H10 35 4.184 3.210 0.076 - 1TET H11 36 3.952 3.274 0.045 - 1TET H12 37 3.831 2.869 0.112 - 1TET H13 38 3.669 3.025 0.041 - 1TET H14 39 3.771 3.267 -0.090 - 1TET H15 40 3.704 3.157 0.256 - 1TET H16 41 3.562 3.191 0.148 - 1TET H17 42 3.705 3.300 0.152 - 1TET H18 43 4.446 2.770 0.354 - 1TET H19 44 4.534 2.952 0.483 - 2TET C23 45 3.682 3.131 -0.206 - 2TET O3 46 3.643 3.014 -0.215 - 2TET C24 47 3.672 3.235 -0.313 - 2TET C25 48 3.692 3.369 -0.286 - 2TET C26 49 3.681 3.468 -0.385 - 2TET C27 50 3.644 3.431 -0.513 - 2TET C28 51 3.639 3.533 -0.620 - 2TET C29 52 3.751 3.586 -0.681 - 2TET C30 53 3.733 3.687 -0.771 - 2TET C31 54 3.607 3.733 -0.820 - 2TET O4 55 3.613 3.832 -0.915 - 2TET C32 56 3.492 3.851 -0.992 - 2TET C33 57 3.490 3.675 -0.768 - 2TET C34 58 3.510 3.577 -0.666 - 2TET C35 59 3.885 3.542 -0.653 - 2TET C36 60 3.922 3.404 -0.629 - 2TET C37 61 4.057 3.366 -0.598 - 2TET C38 62 4.152 3.470 -0.591 - 2TET C39 63 4.124 3.603 -0.620 - 2TET C40 64 3.990 3.635 -0.650 - 2TET C41 65 4.237 3.705 -0.615 - 2TET N2 66 4.228 3.774 -0.492 - 2TET C42 67 4.230 3.803 -0.730 - 2TET C43 68 3.613 3.300 -0.538 - 2TET C44 69 3.629 3.198 -0.444 - 2TET H20 70 3.734 3.402 -0.191 - 2TET H21 71 3.703 3.573 -0.364 - 2TET H22 72 3.806 3.747 -0.824 - 2TET H23 73 3.454 3.753 -1.026 - 2TET H24 74 3.515 3.922 -1.072 - 2TET H25 75 3.414 3.891 -0.927 - 2TET H26 76 3.389 3.705 -0.794 - 2TET H27 77 3.422 3.534 -0.618 - 2TET H28 78 3.847 3.326 -0.614 - 2TET H29 79 4.079 3.263 -0.572 - 2TET H30 80 4.254 3.437 -0.575 - 2TET H31 81 3.976 3.740 -0.672 - 2TET H32 82 4.330 3.652 -0.628 - 2TET H33 83 4.134 3.790 -0.455 - 2TET H34 84 4.153 3.879 -0.713 - 2TET H35 85 4.208 3.749 -0.822 - 2TET H36 86 4.324 3.859 -0.742 - 2TET H37 87 3.583 3.284 -0.642 - 2TET H38 88 3.614 3.093 -0.465 - 3TET C45 89 4.337 3.823 -0.419 - 3TET O5 90 4.448 3.801 -0.464 - 3TET C46 91 4.321 3.884 -0.289 - 3TET C47 92 4.202 3.898 -0.218 - 3TET C48 93 4.200 3.957 -0.089 - 3TET C49 94 4.318 4.005 -0.027 - 3TET C50 95 4.305 4.064 0.110 - 3TET C51 96 4.261 3.984 0.218 - 3TET C52 97 4.246 4.049 0.343 - 3TET C53 98 4.290 4.186 0.364 - 3TET O6 99 4.297 4.226 0.492 - 3TET C54 100 4.397 4.330 0.516 - 3TET C55 101 4.338 4.255 0.254 - 3TET C56 102 4.346 4.193 0.127 - 3TET C57 103 4.242 3.838 0.211 - 3TET C58 104 4.345 3.746 0.183 - 3TET C59 105 4.329 3.608 0.188 - 3TET C60 106 4.201 3.557 0.219 - 3TET C61 107 4.091 3.638 0.242 - 3TET C62 108 4.116 3.780 0.237 - 3TET C63 109 3.952 3.578 0.265 - 3TET N3 110 3.854 3.651 0.187 - 3TET C64 111 3.913 3.604 0.401 - 3TET C65 112 4.441 3.989 -0.094 - 3TET C66 113 4.442 3.930 -0.220 - 3TET H39 114 4.107 3.863 -0.256 - 3TET H40 115 4.109 3.966 -0.031 - 3TET H41 116 4.222 3.992 0.433 - 3TET H42 117 4.490 4.283 0.484 - 3TET H43 118 4.400 4.353 0.623 - 3TET H44 119 4.378 4.426 0.466 - 3TET H45 120 4.366 4.359 0.263 - 3TET H46 121 4.390 4.250 0.046 - 3TET H47 122 4.447 3.781 0.169 - 3TET H48 123 4.412 3.545 0.160 - 3TET H49 124 4.187 3.450 0.227 - 3TET H50 125 4.028 3.840 0.252 - 3TET H51 126 3.939 3.472 0.239 - 3TET H52 127 3.818 3.739 0.225 - 3TET H53 128 3.813 3.565 0.421 - 3TET H54 129 3.907 3.711 0.426 - 3TET H55 130 3.982 3.567 0.477 - 3TET H56 131 4.534 4.028 -0.052 - 3TET H57 132 4.539 3.923 -0.266 - 4TET C67 133 3.798 3.610 0.070 - 4TET O7 134 3.812 3.495 0.033 - 4TET C68 135 3.722 3.696 -0.009 - 4TET C69 136 3.612 3.638 -0.073 - 4TET C70 137 3.535 3.710 -0.171 - 4TET C71 138 3.571 3.843 -0.202 - 4TET C72 139 3.494 3.922 -0.307 - 4TET C73 140 3.456 4.053 -0.296 - 4TET C74 141 3.374 4.107 -0.392 - 4TET C75 142 3.338 4.039 -0.506 - 4TET O8 143 3.260 4.093 -0.607 - 4TET C76 144 3.191 4.216 -0.575 - 4TET C77 145 3.376 3.910 -0.520 - 4TET C78 146 3.453 3.851 -0.418 - 4TET C79 147 3.487 4.137 -0.178 - 4TET C80 148 3.547 4.267 -0.197 - 4TET C81 149 3.575 4.353 -0.088 - 4TET C82 150 3.553 4.302 0.039 - 4TET C83 151 3.496 4.177 0.060 - 4TET C84 152 3.457 4.098 -0.048 - 4TET C85 153 3.497 4.129 0.201 - 4TET N4 154 3.577 4.004 0.217 - 4TET C86 155 3.354 4.101 0.256 - 4TET C87 156 3.678 3.898 -0.134 - 4TET C88 157 3.752 3.830 -0.035 - 4TET H58 158 3.579 3.543 -0.034 - 4TET H59 159 3.449 3.662 -0.216 - 4TET H60 160 3.333 4.204 -0.373 - 4TET H61 161 3.100 4.228 -0.634 - 4TET H62 162 3.254 4.302 -0.601 - 4TET H63 163 3.162 4.223 -0.470 - 4TET H64 164 3.340 3.849 -0.603 - 4TET H65 165 3.465 3.744 -0.419 - 4TET H66 166 3.572 4.303 -0.296 - 4TET H67 167 3.620 4.449 -0.110 - 4TET H68 168 3.581 4.371 0.118 - 4TET H69 169 3.415 3.999 -0.036 - 4TET H70 170 3.543 4.212 0.254 - 4TET H71 171 3.623 3.972 0.133 - 4TET H72 172 3.353 4.060 0.356 - 4TET H73 173 3.300 4.039 0.185 - 4TET H74 174 3.299 4.195 0.267 - 4TET H75 175 3.712 3.996 -0.168 - 4TET H76 176 3.839 3.884 -0.000 - 5CAP C89 177 4.345 3.319 0.784 - 5CAP O9 178 4.300 3.213 0.699 - 5CAP H77 179 4.260 3.358 0.839 - 5CAP H78 180 4.408 3.392 0.734 - 5CAP H79 181 4.406 3.270 0.860 - 6CAP C90 182 3.678 3.864 0.593 - 6CAP C91 183 3.713 4.015 0.558 - 6CAP C92 184 3.860 4.044 0.555 - 6CAP C93 185 3.657 4.104 0.669 - 6CAP O10 186 3.646 4.057 0.435 - 6CAP C94 187 3.659 3.984 0.327 - 6CAP O11 188 3.745 3.896 0.301 - 6CAP H80 189 3.572 3.846 0.571 - 6CAP H81 190 3.702 3.831 0.695 - 6CAP H82 191 3.735 3.795 0.530 - 6CAP H83 192 3.874 4.146 0.517 - 6CAP H84 193 3.914 3.982 0.482 - 6CAP H85 194 3.908 4.037 0.653 - 6CAP H86 195 3.676 4.208 0.638 - 6CAP H87 196 3.550 4.100 0.684 - 6CAP H88 197 3.709 4.086 0.764 - 4.33876 4.33876 4.33876 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82200.0 - 197 - 1TET C1 1 3.643 2.791 0.592 - 1TET O1 2 3.654 2.844 0.697 - 1TET C2 3 3.766 2.763 0.512 - 1TET C3 4 3.767 2.677 0.400 - 1TET C4 5 3.877 2.648 0.316 - 1TET C5 6 3.993 2.712 0.343 - 1TET C6 7 4.109 2.688 0.264 - 1TET C7 8 4.175 2.798 0.202 - 1TET C8 9 4.296 2.777 0.128 - 1TET C9 10 4.336 2.646 0.098 - 1TET O2 11 4.440 2.621 0.008 - 1TET C10 12 4.482 2.724 -0.087 - 1TET C11 13 4.273 2.543 0.167 - 1TET C12 14 4.161 2.561 0.249 - 1TET C13 15 4.128 2.937 0.215 - 1TET C14 16 4.212 3.042 0.234 - 1TET C15 17 4.170 3.175 0.221 - 1TET C16 18 4.038 3.207 0.194 - 1TET C17 19 3.947 3.101 0.180 - 1TET C18 20 3.994 2.970 0.188 - 1TET C19 21 3.798 3.128 0.156 - 1TET N1 22 3.803 3.209 0.032 - 1TET C20 23 3.739 3.206 0.271 - 1TET C21 24 4.003 2.795 0.452 - 1TET C22 25 3.890 2.824 0.535 - 1TET H1 26 3.679 2.614 0.388 - 1TET H2 27 3.857 2.577 0.238 - 1TET H3 28 4.355 2.861 0.092 - 1TET H4 29 4.562 2.697 -0.157 - 1TET H5 30 4.518 2.812 -0.034 - 1TET H6 31 4.397 2.751 -0.150 - 1TET H7 32 4.298 2.439 0.145 - 1TET H8 33 4.108 2.481 0.300 - 1TET H9 34 4.316 3.022 0.259 - 1TET H10 35 4.234 3.263 0.222 - 1TET H11 36 4.017 3.311 0.172 - 1TET H12 37 3.922 2.892 0.164 - 1TET H13 38 3.742 3.035 0.144 - 1TET H14 39 3.828 3.308 0.038 - 1TET H15 40 3.652 3.254 0.225 - 1TET H16 41 3.796 3.292 0.306 - 1TET H17 42 3.708 3.147 0.357 - 1TET H18 43 4.097 2.839 0.481 - 1TET H19 44 3.897 2.900 0.612 - 2TET C23 45 3.760 3.157 -0.085 - 2TET O3 46 3.729 3.040 -0.093 - 2TET C24 47 3.740 3.244 -0.213 - 2TET C25 48 3.772 3.380 -0.214 - 2TET C26 49 3.737 3.457 -0.320 - 2TET C27 50 3.673 3.408 -0.428 - 2TET C28 51 3.627 3.489 -0.536 - 2TET C29 52 3.714 3.571 -0.608 - 2TET C30 53 3.663 3.658 -0.704 - 2TET C31 54 3.520 3.666 -0.728 - 2TET O4 55 3.488 3.754 -0.830 - 2TET C32 56 3.353 3.754 -0.867 - 2TET C33 57 3.429 3.586 -0.648 - 2TET C34 58 3.485 3.500 -0.556 - 2TET C35 59 3.865 3.568 -0.602 - 2TET C36 60 3.936 3.446 -0.595 - 2TET C37 61 4.076 3.449 -0.578 - 2TET C38 62 4.145 3.572 -0.576 - 2TET C39 63 4.077 3.693 -0.597 - 2TET C40 64 3.939 3.690 -0.611 - 2TET C41 65 4.153 3.824 -0.603 - 2TET N2 66 4.187 3.854 -0.464 - 2TET C42 67 4.094 3.947 -0.675 - 2TET C43 68 3.649 3.267 -0.436 - 2TET C44 69 3.682 3.186 -0.328 - 2TET H20 70 3.830 3.425 -0.135 - 2TET H21 71 3.770 3.560 -0.308 - 2TET H22 72 3.716 3.717 -0.777 - 2TET H23 73 3.288 3.755 -0.779 - 2TET H24 74 3.327 3.659 -0.915 - 2TET H25 75 3.325 3.835 -0.936 - 2TET H26 76 3.322 3.590 -0.661 - 2TET H27 77 3.417 3.443 -0.494 - 2TET H28 78 3.878 3.355 -0.577 - 2TET H29 79 4.136 3.360 -0.580 - 2TET H30 80 4.254 3.574 -0.570 - 2TET H31 81 3.880 3.781 -0.619 - 2TET H32 82 4.244 3.794 -0.658 - 2TET H33 83 4.100 3.869 -0.412 - 2TET H34 84 4.068 3.926 -0.779 - 2TET H35 85 4.162 4.033 -0.679 - 2TET H36 86 4.005 3.979 -0.620 - 2TET H37 87 3.594 3.230 -0.522 - 2TET H38 88 3.660 3.080 -0.326 - 3TET C45 89 4.311 3.894 -0.417 - 3TET O5 90 4.405 3.884 -0.500 - 3TET C46 91 4.327 3.961 -0.286 - 3TET C47 92 4.229 3.952 -0.186 - 3TET C48 93 4.252 3.992 -0.056 - 3TET C49 94 4.372 4.061 -0.026 - 3TET C50 95 4.408 4.102 0.109 - 3TET C51 96 4.395 4.014 0.217 - 3TET C52 97 4.429 4.059 0.348 - 3TET C53 98 4.466 4.192 0.368 - 3TET O6 99 4.497 4.236 0.497 - 3TET C54 100 4.433 4.179 0.613 - 3TET C55 101 4.479 4.279 0.260 - 3TET C56 102 4.450 4.231 0.135 - 3TET C57 103 4.365 3.870 0.200 - 3TET C58 104 4.458 3.780 0.146 - 3TET C59 105 4.433 3.644 0.145 - 3TET C60 106 4.308 3.595 0.189 - 3TET C61 107 4.202 3.685 0.232 - 3TET C62 108 4.234 3.822 0.235 - 3TET C63 109 4.066 3.633 0.280 - 3TET N3 110 3.961 3.688 0.194 - 3TET C64 111 4.058 3.659 0.430 - 3TET C65 112 4.466 4.084 -0.131 - 3TET C66 113 4.439 4.035 -0.260 - 3TET H39 114 4.134 3.904 -0.212 - 3TET H40 115 4.173 3.969 0.016 - 3TET H41 116 4.429 3.992 0.433 - 3TET H42 117 4.452 4.231 0.708 - 3TET H43 118 4.456 4.073 0.630 - 3TET H44 119 4.326 4.188 0.598 - 3TET H45 120 4.513 4.380 0.284 - 3TET H46 121 4.446 4.301 0.052 - 3TET H47 122 4.556 3.821 0.123 - 3TET H48 123 4.516 3.585 0.108 - 3TET H49 124 4.292 3.487 0.187 - 3TET H50 125 4.158 3.892 0.265 - 3TET H51 126 4.057 3.525 0.272 - 3TET H52 127 3.945 3.788 0.198 - 3TET H53 128 3.963 3.625 0.470 - 3TET H54 129 4.069 3.765 0.452 - 3TET H55 130 4.143 3.609 0.478 - 3TET H56 131 4.553 4.148 -0.122 - 3TET H57 132 4.515 4.046 -0.335 - 4TET C67 133 3.874 3.616 0.116 - 4TET O7 134 3.880 3.495 0.106 - 4TET C68 135 3.761 3.679 0.037 - 4TET C69 136 3.633 3.622 0.037 - 4TET C70 137 3.526 3.676 -0.042 - 4TET C71 138 3.549 3.788 -0.122 - 4TET C72 139 3.446 3.846 -0.204 - 4TET C73 140 3.403 3.982 -0.205 - 4TET C74 141 3.301 4.017 -0.295 - 4TET C75 142 3.229 3.928 -0.370 - 4TET O8 143 3.115 3.972 -0.427 - 4TET C76 144 3.062 3.894 -0.534 - 4TET C77 145 3.273 3.797 -0.374 - 4TET C78 146 3.380 3.757 -0.294 - 4TET C79 147 3.455 4.079 -0.110 - 4TET C80 148 3.478 4.210 -0.156 - 4TET C81 149 3.534 4.309 -0.071 - 4TET C82 150 3.568 4.275 0.060 - 4TET C83 151 3.545 4.149 0.111 - 4TET C84 152 3.488 4.049 0.024 - 4TET C85 153 3.591 4.112 0.252 - 4TET N4 154 3.709 4.027 0.244 - 4TET C86 155 3.488 4.050 0.338 - 4TET C87 156 3.677 3.845 -0.122 - 4TET C88 157 3.780 3.792 -0.042 - 4TET H58 158 3.613 3.536 0.099 - 4TET H59 159 3.432 3.624 -0.048 - 4TET H60 160 3.255 4.116 -0.288 - 4TET H61 161 2.986 3.957 -0.582 - 4TET H62 162 3.028 3.800 -0.489 - 4TET H63 163 3.134 3.862 -0.610 - 4TET H64 164 3.236 3.718 -0.438 - 4TET H65 165 3.417 3.656 -0.294 - 4TET H66 166 3.449 4.228 -0.259 - 4TET H67 167 3.552 4.407 -0.113 - 4TET H68 168 3.627 4.338 0.125 - 4TET H69 169 3.486 3.947 0.063 - 4TET H70 170 3.613 4.208 0.298 - 4TET H71 171 3.699 3.933 0.205 - 4TET H72 172 3.535 4.025 0.435 - 4TET H73 173 3.446 3.955 0.301 - 4TET H74 174 3.404 4.115 0.360 - 4TET H75 175 3.699 3.928 -0.189 - 4TET H76 176 3.872 3.850 -0.050 - 5CAP C89 177 3.408 2.777 0.620 - 5CAP O9 178 3.522 2.753 0.539 - 5CAP H77 179 3.321 2.734 0.571 - 5CAP H78 180 3.384 2.883 0.638 - 5CAP H79 181 3.422 2.715 0.708 - 6CAP C90 182 3.920 4.426 0.169 - 6CAP C91 183 3.951 4.279 0.146 - 6CAP C92 184 4.085 4.244 0.216 - 6CAP C93 185 3.951 4.256 -0.001 - 6CAP O10 186 3.841 4.210 0.210 - 6CAP C94 187 3.829 4.079 0.210 - 6CAP O11 188 3.920 3.996 0.211 - 6CAP H80 189 3.832 4.450 0.107 - 6CAP H81 190 4.000 4.493 0.139 - 6CAP H82 191 3.896 4.449 0.274 - 6CAP H83 192 4.157 4.323 0.190 - 6CAP H84 193 4.118 4.145 0.184 - 6CAP H85 194 4.074 4.240 0.324 - 6CAP H86 195 3.973 4.153 -0.028 - 6CAP H87 196 3.855 4.283 -0.045 - 6CAP H88 197 4.031 4.310 -0.053 - 4.33567 4.33567 4.33567 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82400.0 - 197 - 1TET C1 1 4.500 3.102 -0.176 - 1TET O1 2 4.617 3.069 -0.188 - 1TET C2 3 4.404 3.023 -0.105 - 1TET C3 4 4.441 2.896 -0.051 - 1TET C4 5 4.352 2.816 0.015 - 1TET C5 6 4.219 2.856 0.029 - 1TET C6 7 4.116 2.763 0.084 - 1TET C7 8 4.010 2.804 0.162 - 1TET C8 9 3.914 2.705 0.194 - 1TET C9 10 3.924 2.575 0.158 - 1TET O2 11 3.827 2.497 0.215 - 1TET C10 12 3.790 2.368 0.148 - 1TET C11 13 4.031 2.533 0.083 - 1TET C12 14 4.123 2.630 0.039 - 1TET C13 15 3.999 2.935 0.218 - 1TET C14 16 4.103 2.996 0.287 - 1TET C15 17 4.088 3.120 0.349 - 1TET C16 18 3.962 3.176 0.348 - 1TET C17 19 3.856 3.120 0.277 - 1TET C18 20 3.876 3.002 0.210 - 1TET C19 21 3.712 3.181 0.271 - 1TET N1 22 3.709 3.253 0.141 - 1TET C20 23 3.669 3.270 0.390 - 1TET C21 24 4.179 2.983 -0.017 - 1TET C22 25 4.269 3.064 -0.084 - 1TET H1 26 4.541 2.857 -0.071 - 1TET H2 27 4.385 2.715 0.041 - 1TET H3 28 3.826 2.736 0.248 - 1TET H4 29 3.873 2.296 0.148 - 1TET H5 30 3.769 2.387 0.042 - 1TET H6 31 3.700 2.329 0.194 - 1TET H7 32 4.039 2.427 0.059 - 1TET H8 33 4.205 2.598 -0.024 - 1TET H9 34 4.196 2.941 0.304 - 1TET H10 35 4.174 3.161 0.400 - 1TET H11 36 3.944 3.269 0.403 - 1TET H12 37 3.802 2.948 0.152 - 1TET H13 38 3.643 3.098 0.270 - 1TET H14 39 3.754 3.344 0.143 - 1TET H15 40 3.660 3.217 0.485 - 1TET H16 41 3.572 3.315 0.367 - 1TET H17 42 3.732 3.359 0.393 - 1TET H18 43 4.077 3.019 -0.004 - 1TET H19 44 4.237 3.167 -0.100 - 2TET C23 45 3.648 3.210 0.023 - 2TET O3 46 3.583 3.109 0.034 - 2TET C24 47 3.650 3.278 -0.111 - 2TET C25 48 3.727 3.388 -0.134 - 2TET C26 49 3.726 3.456 -0.251 - 2TET C27 50 3.643 3.407 -0.356 - 2TET C28 51 3.646 3.476 -0.489 - 2TET C29 52 3.774 3.499 -0.557 - 2TET C30 53 3.771 3.575 -0.671 - 2TET C31 54 3.653 3.615 -0.735 - 2TET O4 55 3.664 3.693 -0.845 - 2TET C32 56 3.550 3.771 -0.880 - 2TET C33 57 3.527 3.574 -0.675 - 2TET C34 58 3.526 3.506 -0.552 - 2TET C35 59 3.902 3.444 -0.513 - 2TET C36 60 3.914 3.317 -0.461 - 2TET C37 61 4.037 3.264 -0.419 - 2TET C38 62 4.151 3.336 -0.443 - 2TET C39 63 4.147 3.463 -0.503 - 2TET C40 64 4.022 3.516 -0.531 - 2TET C41 65 4.275 3.546 -0.516 - 2TET N2 66 4.259 3.660 -0.432 - 2TET C42 67 4.290 3.595 -0.658 - 2TET C43 68 3.567 3.296 -0.341 - 2TET C44 69 3.569 3.228 -0.219 - 2TET H20 70 3.786 3.428 -0.051 - 2TET H21 71 3.780 3.548 -0.272 - 2TET H22 72 3.863 3.597 -0.723 - 2TET H23 73 3.577 3.850 -0.951 - 2TET H24 74 3.514 3.820 -0.789 - 2TET H25 75 3.470 3.709 -0.920 - 2TET H26 76 3.429 3.593 -0.719 - 2TET H27 77 3.428 3.489 -0.511 - 2TET H28 78 3.822 3.260 -0.453 - 2TET H29 79 4.042 3.161 -0.384 - 2TET H30 80 4.248 3.293 -0.420 - 2TET H31 81 4.011 3.616 -0.571 - 2TET H32 82 4.360 3.480 -0.496 - 2TET H33 83 4.164 3.674 -0.396 - 2TET H34 84 4.201 3.649 -0.690 - 2TET H35 85 4.320 3.510 -0.720 - 2TET H36 86 4.371 3.669 -0.665 - 2TET H37 87 3.518 3.252 -0.428 - 2TET H38 88 3.507 3.140 -0.208 - 3TET C45 89 4.363 3.715 -0.359 - 3TET O5 90 4.480 3.676 -0.384 - 3TET C46 91 4.340 3.823 -0.258 - 3TET C47 92 4.213 3.865 -0.215 - 3TET C48 93 4.200 3.952 -0.104 - 3TET C49 94 4.316 4.004 -0.045 - 3TET C50 95 4.300 4.096 0.067 - 3TET C51 96 4.246 4.046 0.191 - 3TET C52 97 4.224 4.142 0.294 - 3TET C53 98 4.249 4.276 0.279 - 3TET O6 99 4.195 4.370 0.369 - 3TET C54 100 4.192 4.508 0.327 - 3TET C55 101 4.315 4.315 0.161 - 3TET C56 102 4.338 4.228 0.049 - 3TET C57 103 4.234 3.903 0.234 - 3TET C58 104 4.349 3.819 0.217 - 3TET C59 105 4.340 3.684 0.257 - 3TET C60 106 4.224 3.635 0.313 - 3TET C61 107 4.112 3.716 0.326 - 3TET C62 108 4.116 3.856 0.289 - 3TET C63 109 3.984 3.646 0.367 - 3TET N3 110 3.875 3.692 0.280 - 3TET C64 111 3.952 3.684 0.515 - 3TET C65 112 4.443 3.977 -0.096 - 3TET C66 113 4.453 3.886 -0.197 - 3TET H39 114 4.120 3.832 -0.261 - 3TET H40 115 4.102 3.978 -0.065 - 3TET H41 116 4.176 4.110 0.386 - 3TET H42 117 4.296 4.542 0.311 - 3TET H43 118 4.138 4.572 0.397 - 3TET H44 119 4.132 4.518 0.236 - 3TET H45 120 4.333 4.421 0.144 - 3TET H46 121 4.378 4.263 -0.046 - 3TET H47 122 4.442 3.854 0.172 - 3TET H48 123 4.424 3.618 0.236 - 3TET H49 124 4.227 3.529 0.342 - 3TET H50 125 4.028 3.920 0.296 - 3TET H51 126 3.992 3.538 0.354 - 3TET H52 127 3.843 3.787 0.298 - 3TET H53 128 3.951 3.792 0.530 - 3TET H54 129 4.037 3.654 0.577 - 3TET H55 130 3.859 3.634 0.546 - 3TET H56 131 4.532 4.020 -0.052 - 3TET H57 132 4.557 3.861 -0.217 - 4TET C67 133 3.808 3.617 0.189 - 4TET O7 134 3.822 3.497 0.181 - 4TET C68 135 3.727 3.682 0.087 - 4TET C69 136 3.609 3.621 0.046 - 4TET C70 137 3.534 3.688 -0.056 - 4TET C71 138 3.577 3.806 -0.116 - 4TET C72 139 3.500 3.857 -0.229 - 4TET C73 140 3.464 3.995 -0.246 - 4TET C74 141 3.391 4.028 -0.358 - 4TET C75 142 3.351 3.935 -0.455 - 4TET O8 143 3.268 3.963 -0.561 - 4TET C76 144 3.263 4.101 -0.611 - 4TET C77 145 3.388 3.801 -0.439 - 4TET C78 146 3.464 3.763 -0.325 - 4TET C79 147 3.497 4.101 -0.154 - 4TET C80 148 3.539 4.223 -0.198 - 4TET C81 149 3.558 4.327 -0.104 - 4TET C82 150 3.546 4.305 0.035 - 4TET C83 151 3.513 4.175 0.083 - 4TET C84 152 3.489 4.076 -0.015 - 4TET C85 153 3.496 4.148 0.225 - 4TET N4 154 3.602 4.044 0.255 - 4TET C86 155 3.353 4.107 0.259 - 4TET C87 156 3.697 3.862 -0.067 - 4TET C88 157 3.764 3.807 0.038 - 4TET H58 158 3.574 3.526 0.085 - 4TET H59 159 3.444 3.640 -0.090 - 4TET H60 160 3.349 4.127 -0.377 - 4TET H61 161 3.210 4.170 -0.544 - 4TET H62 162 3.216 4.099 -0.710 - 4TET H63 163 3.362 4.142 -0.625 - 4TET H64 164 3.353 3.728 -0.513 - 4TET H65 165 3.501 3.662 -0.314 - 4TET H66 166 3.551 4.243 -0.304 - 4TET H67 167 3.594 4.426 -0.131 - 4TET H68 168 3.566 4.384 0.107 - 4TET H69 169 3.445 3.982 0.016 - 4TET H70 170 3.523 4.238 0.282 - 4TET H71 171 3.643 4.000 0.173 - 4TET H72 172 3.344 4.085 0.366 - 4TET H73 173 3.319 4.022 0.199 - 4TET H74 174 3.295 4.193 0.223 - 4TET H75 175 3.729 3.958 -0.106 - 4TET H76 176 3.852 3.855 0.081 - 5CAP C89 177 4.541 3.311 -0.270 - 5CAP O9 178 4.444 3.215 -0.229 - 5CAP H77 179 4.600 3.280 -0.356 - 5CAP H78 180 4.613 3.347 -0.197 - 5CAP H79 181 4.490 3.403 -0.302 - 6CAP C90 182 3.902 4.132 0.562 - 6CAP C91 183 3.744 4.128 0.584 - 6CAP C92 184 3.700 4.256 0.655 - 6CAP C93 185 3.711 4.005 0.673 - 6CAP O10 186 3.669 4.127 0.466 - 6CAP C94 187 3.679 4.037 0.370 - 6CAP O11 188 3.764 3.953 0.357 - 6CAP H80 189 3.952 4.175 0.649 - 6CAP H81 190 3.910 4.199 0.476 - 6CAP H82 191 3.946 4.033 0.546 - 6CAP H83 192 3.689 4.334 0.579 - 6CAP H84 193 3.763 4.286 0.740 - 6CAP H85 194 3.600 4.239 0.694 - 6CAP H86 195 3.760 4.018 0.771 - 6CAP H87 196 3.604 3.981 0.688 - 6CAP H88 197 3.762 3.915 0.637 - 4.32726 4.32726 4.32726 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 83200.0 - 197 - 1TET C1 1 4.558 3.262 0.071 - 1TET O1 2 4.680 3.240 0.075 - 1TET C2 3 4.466 3.155 0.105 - 1TET C3 4 4.508 3.040 0.173 - 1TET C4 5 4.421 2.932 0.191 - 1TET C5 6 4.287 2.934 0.149 - 1TET C6 7 4.208 2.812 0.163 - 1TET C7 8 4.075 2.807 0.222 - 1TET C8 9 4.009 2.684 0.233 - 1TET C9 10 4.064 2.566 0.182 - 1TET O2 11 3.983 2.456 0.186 - 1TET C10 12 4.030 2.337 0.126 - 1TET C11 13 4.200 2.566 0.134 - 1TET C12 14 4.267 2.689 0.122 - 1TET C13 15 4.000 2.927 0.261 - 1TET C14 16 4.065 3.028 0.339 - 1TET C15 17 3.994 3.143 0.374 - 1TET C16 18 3.867 3.165 0.322 - 1TET C17 19 3.798 3.059 0.252 - 1TET C18 20 3.871 2.943 0.222 - 1TET C19 21 3.656 3.079 0.200 - 1TET N1 22 3.651 3.170 0.084 - 1TET C20 23 3.570 3.132 0.309 - 1TET C21 24 4.240 3.052 0.085 - 1TET C22 25 4.332 3.155 0.052 - 1TET H1 26 4.610 3.026 0.209 - 1TET H2 27 4.448 2.847 0.253 - 1TET H3 28 3.907 2.679 0.271 - 1TET H4 29 3.948 2.265 0.127 - 1TET H5 30 4.111 2.293 0.185 - 1TET H6 31 4.057 2.358 0.023 - 1TET H7 32 4.236 2.474 0.086 - 1TET H8 33 4.368 2.687 0.081 - 1TET H9 34 4.169 3.025 0.370 - 1TET H10 35 4.045 3.219 0.433 - 1TET H11 36 3.819 3.259 0.348 - 1TET H12 37 3.828 2.866 0.160 - 1TET H13 38 3.627 2.977 0.171 - 1TET H14 39 3.694 3.263 0.095 - 1TET H15 40 3.469 3.141 0.268 - 1TET H16 41 3.605 3.228 0.350 - 1TET H17 42 3.560 3.060 0.391 - 1TET H18 43 4.133 3.061 0.067 - 1TET H19 44 4.293 3.237 -0.008 - 2TET C23 45 3.584 3.143 -0.035 - 2TET O3 46 3.534 3.032 -0.045 - 2TET C24 47 3.571 3.239 -0.152 - 2TET C25 48 3.674 3.334 -0.174 - 2TET C26 49 3.688 3.417 -0.285 - 2TET C27 50 3.589 3.406 -0.385 - 2TET C28 51 3.578 3.495 -0.504 - 2TET C29 52 3.697 3.538 -0.570 - 2TET C30 53 3.684 3.619 -0.684 - 2TET C31 54 3.559 3.668 -0.727 - 2TET O4 55 3.538 3.749 -0.837 - 2TET C32 56 3.625 3.733 -0.947 - 2TET C33 57 3.445 3.614 -0.665 - 2TET C34 58 3.454 3.526 -0.559 - 2TET C35 59 3.838 3.502 -0.537 - 2TET C36 60 3.880 3.367 -0.511 - 2TET C37 61 4.017 3.335 -0.500 - 2TET C38 62 4.108 3.435 -0.507 - 2TET C39 63 4.069 3.568 -0.520 - 2TET C40 64 3.933 3.605 -0.530 - 2TET C41 65 4.180 3.677 -0.536 - 2TET N2 66 4.200 3.734 -0.404 - 2TET C42 67 4.140 3.794 -0.634 - 2TET C43 68 3.492 3.302 -0.375 - 2TET C44 69 3.485 3.218 -0.261 - 2TET H20 70 3.749 3.335 -0.095 - 2TET H21 71 3.762 3.497 -0.287 - 2TET H22 72 3.766 3.663 -0.738 - 2TET H23 73 3.653 3.630 -0.968 - 2TET H24 74 3.720 3.785 -0.934 - 2TET H25 75 3.574 3.777 -1.034 - 2TET H26 76 3.349 3.648 -0.703 - 2TET H27 77 3.367 3.479 -0.515 - 2TET H28 78 3.804 3.291 -0.497 - 2TET H29 79 4.046 3.234 -0.472 - 2TET H30 80 4.215 3.415 -0.497 - 2TET H31 81 3.898 3.708 -0.542 - 2TET H32 82 4.272 3.633 -0.577 - 2TET H33 83 4.147 3.696 -0.326 - 2TET H34 84 4.060 3.860 -0.600 - 2TET H35 85 4.101 3.761 -0.730 - 2TET H36 86 4.233 3.841 -0.670 - 2TET H37 87 3.429 3.273 -0.459 - 2TET H38 88 3.418 3.132 -0.258 - 3TET C45 89 4.308 3.808 -0.368 - 3TET O5 90 4.405 3.828 -0.441 - 3TET C46 91 4.297 3.855 -0.224 - 3TET C47 92 4.179 3.866 -0.156 - 3TET C48 93 4.175 3.911 -0.026 - 3TET C49 94 4.296 3.935 0.039 - 3TET C50 95 4.296 3.991 0.179 - 3TET C51 96 4.248 3.914 0.292 - 3TET C52 97 4.237 3.979 0.410 - 3TET C53 98 4.280 4.114 0.431 - 3TET O6 99 4.263 4.164 0.556 - 3TET C54 100 4.351 4.277 0.589 - 3TET C55 101 4.338 4.180 0.322 - 3TET C56 102 4.348 4.119 0.201 - 3TET C57 103 4.203 3.775 0.273 - 3TET C58 104 4.285 3.674 0.211 - 3TET C59 105 4.247 3.543 0.202 - 3TET C60 106 4.121 3.504 0.249 - 3TET C61 107 4.038 3.600 0.307 - 3TET C62 108 4.081 3.731 0.327 - 3TET C63 109 3.892 3.566 0.333 - 3TET N3 110 3.811 3.635 0.238 - 3TET C64 111 3.841 3.594 0.471 - 3TET C65 112 4.417 3.918 -0.023 - 3TET C66 113 4.419 3.876 -0.157 - 3TET H39 114 4.085 3.858 -0.209 - 3TET H40 115 4.082 3.932 0.027 - 3TET H41 116 4.190 3.931 0.495 - 3TET H42 117 4.453 4.258 0.550 - 3TET H43 118 4.356 4.287 0.698 - 3TET H44 119 4.311 4.370 0.549 - 3TET H45 120 4.370 4.283 0.331 - 3TET H46 121 4.379 4.186 0.121 - 3TET H47 122 4.381 3.702 0.170 - 3TET H48 123 4.308 3.471 0.150 - 3TET H49 124 4.085 3.407 0.219 - 3TET H50 125 4.017 3.804 0.374 - 3TET H51 126 3.891 3.457 0.315 - 3TET H52 127 3.797 3.734 0.257 - 3TET H53 128 3.911 3.574 0.554 - 3TET H54 129 3.750 3.538 0.493 - 3TET H55 130 3.817 3.700 0.487 - 3TET H56 131 4.513 3.945 0.022 - 3TET H57 132 4.520 3.869 -0.198 - 4TET C67 133 3.746 3.583 0.128 - 4TET O7 134 3.733 3.459 0.119 - 4TET C68 135 3.692 3.673 0.022 - 4TET C69 136 3.584 3.635 -0.061 - 4TET C70 137 3.540 3.724 -0.164 - 4TET C71 138 3.605 3.848 -0.192 - 4TET C72 139 3.543 3.930 -0.296 - 4TET C73 140 3.497 4.058 -0.283 - 4TET C74 141 3.455 4.133 -0.398 - 4TET C75 142 3.451 4.069 -0.524 - 4TET O8 143 3.425 4.140 -0.642 - 4TET C76 144 3.373 4.275 -0.633 - 4TET C77 145 3.487 3.938 -0.536 - 4TET C78 146 3.528 3.868 -0.423 - 4TET C79 147 3.497 4.128 -0.152 - 4TET C80 148 3.560 4.257 -0.140 - 4TET C81 149 3.563 4.321 -0.016 - 4TET C82 150 3.506 4.260 0.095 - 4TET C83 151 3.454 4.130 0.094 - 4TET C84 152 3.447 4.065 -0.034 - 4TET C85 153 3.413 4.071 0.228 - 4TET N4 154 3.515 3.969 0.253 - 4TET C86 155 3.270 4.011 0.237 - 4TET C87 156 3.711 3.877 -0.112 - 4TET C88 157 3.760 3.796 -0.005 - 4TET H58 158 3.529 3.543 -0.055 - 4TET H59 159 3.457 3.702 -0.229 - 4TET H60 160 3.415 4.234 -0.393 - 4TET H61 161 3.337 4.306 -0.731 - 4TET H62 162 3.449 4.344 -0.593 - 4TET H63 163 3.284 4.288 -0.571 - 4TET H64 164 3.488 3.896 -0.636 - 4TET H65 165 3.555 3.763 -0.433 - 4TET H66 166 3.608 4.291 -0.232 - 4TET H67 167 3.613 4.417 -0.013 - 4TET H68 168 3.500 4.328 0.181 - 4TET H69 169 3.404 3.966 -0.040 - 4TET H70 170 3.431 4.150 0.302 - 4TET H71 171 3.502 3.880 0.202 - 4TET H72 172 3.264 3.928 0.166 - 4TET H73 173 3.204 4.092 0.203 - 4TET H74 174 3.245 3.992 0.342 - 4TET H75 175 3.752 3.975 -0.133 - 4TET H76 176 3.838 3.836 0.059 - 5CAP C89 177 4.601 3.489 0.024 - 5CAP O9 178 4.508 3.379 0.031 - 5CAP H77 179 4.554 3.587 0.042 - 5CAP H78 180 4.645 3.484 -0.077 - 5CAP H79 181 4.684 3.480 0.095 - 6CAP C90 182 3.902 4.108 0.241 - 6CAP C91 183 3.819 4.142 0.366 - 6CAP C92 184 3.826 4.293 0.395 - 6CAP C93 185 3.870 4.061 0.490 - 6CAP O10 186 3.682 4.110 0.354 - 6CAP C94 187 3.639 3.992 0.303 - 6CAP O11 188 3.701 3.886 0.313 - 6CAP H80 189 3.915 4.000 0.231 - 6CAP H81 190 4.005 4.143 0.245 - 6CAP H82 191 3.860 4.147 0.148 - 6CAP H83 192 3.923 4.338 0.370 - 6CAP H84 193 3.802 4.319 0.499 - 6CAP H85 194 3.750 4.334 0.328 - 6CAP H86 195 3.817 4.093 0.580 - 6CAP H87 196 3.846 3.954 0.485 - 6CAP H88 197 3.978 4.070 0.497 - 4.32089 4.32089 4.32089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 83600.0 - 197 - 1TET C1 1 4.516 3.205 -0.174 - 1TET O1 2 4.635 3.192 -0.165 - 1TET C2 3 4.441 3.094 -0.114 - 1TET C3 4 4.508 2.989 -0.047 - 1TET C4 5 4.429 2.891 0.013 - 1TET C5 6 4.290 2.895 0.008 - 1TET C6 7 4.206 2.784 0.060 - 1TET C7 8 4.097 2.811 0.145 - 1TET C8 9 4.013 2.697 0.169 - 1TET C9 10 4.046 2.571 0.121 - 1TET O2 11 3.983 2.455 0.155 - 1TET C10 12 3.950 2.451 0.296 - 1TET C11 13 4.151 2.554 0.028 - 1TET C12 14 4.231 2.659 0.005 - 1TET C13 15 4.061 2.945 0.197 - 1TET C14 16 4.151 3.035 0.252 - 1TET C15 17 4.112 3.160 0.302 - 1TET C16 18 3.971 3.197 0.297 - 1TET C17 19 3.879 3.103 0.248 - 1TET C18 20 3.920 2.982 0.201 - 1TET C19 21 3.729 3.123 0.257 - 1TET N1 22 3.684 3.212 0.145 - 1TET C20 23 3.685 3.183 0.388 - 1TET C21 24 4.229 3.001 -0.056 - 1TET C22 25 4.304 3.096 -0.123 - 1TET H1 26 4.615 2.987 -0.036 - 1TET H2 27 4.481 2.810 0.062 - 1TET H3 28 3.931 2.696 0.241 - 1TET H4 29 3.947 2.345 0.329 - 1TET H5 30 3.850 2.492 0.305 - 1TET H6 31 4.023 2.502 0.360 - 1TET H7 32 4.179 2.454 -0.007 - 1TET H8 33 4.321 2.642 -0.051 - 1TET H9 34 4.253 3.000 0.254 - 1TET H10 35 4.184 3.232 0.340 - 1TET H11 36 3.940 3.296 0.329 - 1TET H12 37 3.839 2.917 0.166 - 1TET H13 38 3.680 3.025 0.250 - 1TET H14 39 3.734 3.300 0.134 - 1TET H15 40 3.578 3.166 0.401 - 1TET H16 41 3.702 3.291 0.393 - 1TET H17 42 3.745 3.140 0.469 - 1TET H18 43 4.121 3.004 -0.063 - 1TET H19 44 4.249 3.169 -0.181 - 2TET C23 45 3.604 3.175 0.041 - 2TET O3 46 3.538 3.076 0.060 - 2TET C24 47 3.586 3.253 -0.084 - 2TET C25 48 3.648 3.376 -0.113 - 2TET C26 49 3.636 3.445 -0.234 - 2TET C27 50 3.550 3.399 -0.334 - 2TET C28 51 3.541 3.474 -0.462 - 2TET C29 52 3.656 3.504 -0.546 - 2TET C30 53 3.635 3.590 -0.655 - 2TET C31 54 3.502 3.625 -0.697 - 2TET O4 55 3.472 3.695 -0.812 - 2TET C32 56 3.526 3.631 -0.925 - 2TET C33 57 3.400 3.580 -0.625 - 2TET C34 58 3.415 3.507 -0.509 - 2TET C35 59 3.790 3.453 -0.519 - 2TET C36 60 3.812 3.317 -0.492 - 2TET C37 61 3.938 3.282 -0.473 - 2TET C38 62 4.050 3.370 -0.476 - 2TET C39 63 4.033 3.502 -0.514 - 2TET C40 64 3.901 3.545 -0.530 - 2TET C41 65 4.154 3.585 -0.537 - 2TET N2 66 4.164 3.683 -0.435 - 2TET C42 67 4.155 3.661 -0.672 - 2TET C43 68 3.484 3.275 -0.312 - 2TET C44 69 3.505 3.211 -0.189 - 2TET H20 70 3.712 3.421 -0.038 - 2TET H21 71 3.695 3.534 -0.254 - 2TET H22 72 3.716 3.614 -0.723 - 2TET H23 73 3.557 3.527 -0.913 - 2TET H24 74 3.624 3.675 -0.949 - 2TET H25 75 3.454 3.645 -1.006 - 2TET H26 76 3.300 3.601 -0.660 - 2TET H27 77 3.325 3.482 -0.452 - 2TET H28 78 3.727 3.249 -0.495 - 2TET H29 79 3.971 3.184 -0.440 - 2TET H30 80 4.145 3.332 -0.443 - 2TET H31 81 3.883 3.649 -0.553 - 2TET H32 82 4.244 3.523 -0.525 - 2TET H33 83 4.082 3.697 -0.375 - 2TET H34 84 4.249 3.716 -0.681 - 2TET H35 85 4.061 3.716 -0.680 - 2TET H36 86 4.154 3.593 -0.757 - 2TET H37 87 3.421 3.233 -0.388 - 2TET H38 88 3.443 3.122 -0.182 - 3TET C45 89 4.279 3.741 -0.391 - 3TET O5 90 4.378 3.734 -0.465 - 3TET C46 91 4.295 3.800 -0.257 - 3TET C47 92 4.179 3.847 -0.186 - 3TET C48 93 4.190 3.907 -0.063 - 3TET C49 94 4.316 3.927 -0.008 - 3TET C50 95 4.334 4.010 0.110 - 3TET C51 96 4.291 3.965 0.240 - 3TET C52 97 4.306 4.052 0.348 - 3TET C53 98 4.366 4.184 0.329 - 3TET O6 99 4.385 4.279 0.423 - 3TET C54 100 4.367 4.236 0.559 - 3TET C55 101 4.405 4.218 0.201 - 3TET C56 102 4.380 4.138 0.095 - 3TET C57 103 4.232 3.835 0.268 - 3TET C58 104 4.318 3.724 0.276 - 3TET C59 105 4.273 3.602 0.316 - 3TET C60 106 4.143 3.575 0.358 - 3TET C61 107 4.056 3.681 0.359 - 3TET C62 108 4.096 3.810 0.315 - 3TET C63 109 3.914 3.656 0.399 - 3TET N3 110 3.833 3.720 0.293 - 3TET C64 111 3.894 3.708 0.541 - 3TET C65 112 4.431 3.882 -0.066 - 3TET C66 113 4.418 3.816 -0.192 - 3TET H39 114 4.082 3.838 -0.236 - 3TET H40 115 4.103 3.934 -0.005 - 3TET H41 116 4.287 4.017 0.449 - 3TET H42 117 4.438 4.154 0.578 - 3TET H43 118 4.265 4.206 0.582 - 3TET H44 119 4.398 4.317 0.626 - 3TET H45 120 4.450 4.316 0.185 - 3TET H46 121 4.405 4.176 -0.004 - 3TET H47 122 4.421 3.731 0.244 - 3TET H48 123 4.353 3.528 0.312 - 3TET H49 124 4.113 3.476 0.390 - 3TET H50 125 4.020 3.887 0.316 - 3TET H51 126 3.898 3.548 0.400 - 3TET H52 127 3.803 3.817 0.300 - 3TET H53 128 3.926 3.810 0.564 - 3TET H54 129 3.938 3.646 0.621 - 3TET H55 130 3.786 3.717 0.553 - 3TET H56 131 4.530 3.893 -0.022 - 3TET H57 132 4.508 3.780 -0.242 - 4TET C67 133 3.777 3.654 0.185 - 4TET O7 134 3.784 3.532 0.181 - 4TET C68 135 3.725 3.719 0.066 - 4TET C69 136 3.606 3.677 -0.001 - 4TET C70 137 3.561 3.739 -0.115 - 4TET C71 138 3.627 3.857 -0.164 - 4TET C72 139 3.575 3.925 -0.278 - 4TET C73 140 3.563 4.068 -0.290 - 4TET C74 141 3.517 4.127 -0.413 - 4TET C75 142 3.483 4.049 -0.523 - 4TET O8 143 3.451 4.113 -0.640 - 4TET C76 144 3.448 4.046 -0.768 - 4TET C77 145 3.497 3.907 -0.508 - 4TET C78 146 3.539 3.848 -0.389 - 4TET C79 147 3.570 4.162 -0.180 - 4TET C80 148 3.625 4.286 -0.195 - 4TET C81 149 3.647 4.370 -0.085 - 4TET C82 150 3.596 4.336 0.042 - 4TET C83 151 3.533 4.212 0.062 - 4TET C84 152 3.523 4.123 -0.052 - 4TET C85 153 3.481 4.171 0.200 - 4TET N4 154 3.564 4.062 0.246 - 4TET C86 155 3.331 4.128 0.191 - 4TET C87 156 3.739 3.903 -0.093 - 4TET C88 157 3.790 3.839 0.022 - 4TET H58 158 3.568 3.582 0.035 - 4TET H59 159 3.470 3.706 -0.164 - 4TET H60 160 3.505 4.235 -0.424 - 4TET H61 161 3.536 3.989 -0.798 - 4TET H62 162 3.433 4.118 -0.849 - 4TET H63 163 3.371 3.969 -0.761 - 4TET H64 164 3.477 3.843 -0.593 - 4TET H65 165 3.551 3.740 -0.391 - 4TET H66 166 3.668 4.317 -0.291 - 4TET H67 167 3.703 4.462 -0.099 - 4TET H68 168 3.604 4.402 0.127 - 4TET H69 169 3.487 4.025 -0.028 - 4TET H70 170 3.486 4.258 0.266 - 4TET H71 171 3.582 3.985 0.182 - 4TET H72 172 3.271 4.206 0.142 - 4TET H73 173 3.294 4.115 0.293 - 4TET H74 174 3.321 4.034 0.135 - 4TET H75 175 3.785 4.000 -0.114 - 4TET H76 176 3.870 3.879 0.082 - 5CAP C89 177 4.535 3.392 -0.317 - 5CAP O9 178 4.451 3.313 -0.237 - 5CAP H77 179 4.599 3.329 -0.379 - 5CAP H78 180 4.592 3.457 -0.250 - 5CAP H79 181 4.478 3.459 -0.379 - 6CAP C90 182 3.823 4.174 0.579 - 6CAP C91 183 3.675 4.159 0.588 - 6CAP C92 184 3.617 4.273 0.675 - 6CAP C93 185 3.631 4.023 0.645 - 6CAP O10 186 3.613 4.160 0.457 - 6CAP C94 187 3.640 4.064 0.362 - 6CAP O11 188 3.733 3.986 0.357 - 6CAP H80 189 3.858 4.197 0.680 - 6CAP H81 190 3.846 4.249 0.503 - 6CAP H82 191 3.866 4.077 0.550 - 6CAP H83 192 3.657 4.267 0.776 - 6CAP H84 193 3.507 4.272 0.678 - 6CAP H85 194 3.643 4.367 0.624 - 6CAP H86 195 3.531 4.004 0.605 - 6CAP H87 196 3.697 3.942 0.612 - 6CAP H88 197 3.627 4.031 0.754 - 4.32164 4.32164 4.32164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84600.0 - 197 - 1TET C1 1 4.520 3.192 -0.164 - 1TET O1 2 4.633 3.172 -0.148 - 1TET C2 3 4.419 3.087 -0.119 - 1TET C3 4 4.465 2.961 -0.069 - 1TET C4 5 4.380 2.867 -0.023 - 1TET C5 6 4.240 2.884 -0.022 - 1TET C6 7 4.151 2.779 0.022 - 1TET C7 8 4.043 2.788 0.115 - 1TET C8 9 3.954 2.680 0.139 - 1TET C9 10 3.972 2.558 0.070 - 1TET O2 11 3.875 2.463 0.076 - 1TET C10 12 3.901 2.329 0.022 - 1TET C11 13 4.080 2.545 -0.018 - 1TET C12 14 4.164 2.652 -0.034 - 1TET C13 15 4.025 2.914 0.190 - 1TET C14 16 4.125 2.995 0.245 - 1TET C15 17 4.094 3.108 0.320 - 1TET C16 18 3.967 3.156 0.334 - 1TET C17 19 3.860 3.079 0.283 - 1TET C18 20 3.892 2.959 0.212 - 1TET C19 21 3.715 3.133 0.292 - 1TET N1 22 3.688 3.214 0.170 - 1TET C20 23 3.690 3.218 0.422 - 1TET C21 24 4.198 3.012 -0.063 - 1TET C22 25 4.285 3.114 -0.107 - 1TET H1 26 4.572 2.938 -0.069 - 1TET H2 27 4.408 2.766 0.005 - 1TET H3 28 3.877 2.684 0.215 - 1TET H4 29 3.916 2.331 -0.087 - 1TET H5 30 3.815 2.264 0.043 - 1TET H6 31 3.987 2.284 0.072 - 1TET H7 32 4.087 2.451 -0.074 - 1TET H8 33 4.248 2.648 -0.103 - 1TET H9 34 4.228 2.963 0.233 - 1TET H10 35 4.175 3.171 0.355 - 1TET H11 36 3.951 3.251 0.384 - 1TET H12 37 3.803 2.912 0.174 - 1TET H13 38 3.645 3.050 0.294 - 1TET H14 39 3.739 3.302 0.159 - 1TET H15 40 3.585 3.251 0.422 - 1TET H16 41 3.742 3.315 0.416 - 1TET H17 42 3.711 3.159 0.511 - 1TET H18 43 4.094 3.041 -0.048 - 1TET H19 44 4.245 3.208 -0.145 - 2TET C23 45 3.614 3.166 0.064 - 2TET O3 46 3.566 3.054 0.075 - 2TET C24 47 3.605 3.240 -0.066 - 2TET C25 48 3.679 3.353 -0.093 - 2TET C26 49 3.681 3.407 -0.218 - 2TET C27 50 3.601 3.354 -0.322 - 2TET C28 51 3.602 3.415 -0.462 - 2TET C29 52 3.720 3.462 -0.532 - 2TET C30 53 3.707 3.518 -0.657 - 2TET C31 54 3.586 3.520 -0.722 - 2TET O4 55 3.588 3.581 -0.841 - 2TET C32 56 3.464 3.622 -0.901 - 2TET C33 57 3.467 3.475 -0.654 - 2TET C34 58 3.474 3.422 -0.521 - 2TET C35 59 3.861 3.439 -0.479 - 2TET C36 60 3.897 3.314 -0.420 - 2TET C37 61 4.029 3.304 -0.372 - 2TET C38 62 4.124 3.404 -0.382 - 2TET C39 63 4.092 3.523 -0.454 - 2TET C40 64 3.960 3.539 -0.493 - 2TET C41 65 4.200 3.626 -0.483 - 2TET N2 66 4.190 3.726 -0.373 - 2TET C42 67 4.189 3.689 -0.619 - 2TET C43 68 3.523 3.240 -0.297 - 2TET C44 69 3.534 3.183 -0.172 - 2TET H20 70 3.745 3.391 -0.015 - 2TET H21 71 3.745 3.491 -0.244 - 2TET H22 72 3.800 3.539 -0.710 - 2TET H23 73 3.413 3.690 -0.833 - 2TET H24 74 3.406 3.531 -0.921 - 2TET H25 75 3.472 3.677 -0.996 - 2TET H26 76 3.372 3.485 -0.707 - 2TET H27 77 3.387 3.384 -0.468 - 2TET H28 78 3.829 3.229 -0.421 - 2TET H29 79 4.056 3.205 -0.341 - 2TET H30 80 4.220 3.398 -0.332 - 2TET H31 81 3.939 3.629 -0.551 - 2TET H32 82 4.297 3.577 -0.474 - 2TET H33 83 4.111 3.733 -0.310 - 2TET H34 84 4.286 3.734 -0.645 - 2TET H35 85 4.115 3.770 -0.614 - 2TET H36 86 4.155 3.618 -0.694 - 2TET H37 87 3.468 3.188 -0.374 - 2TET H38 88 3.476 3.095 -0.145 - 3TET C45 89 4.299 3.797 -0.323 - 3TET O5 90 4.402 3.783 -0.379 - 3TET C46 91 4.290 3.864 -0.193 - 3TET C47 92 4.169 3.889 -0.126 - 3TET C48 93 4.166 3.954 0.003 - 3TET C49 94 4.279 3.996 0.066 - 3TET C50 95 4.268 4.064 0.195 - 3TET C51 96 4.219 3.997 0.311 - 3TET C52 97 4.219 4.061 0.432 - 3TET C53 98 4.265 4.196 0.443 - 3TET O6 99 4.274 4.254 0.566 - 3TET C54 100 4.373 4.206 0.661 - 3TET C55 101 4.304 4.264 0.327 - 3TET C56 102 4.311 4.199 0.204 - 3TET C57 103 4.173 3.856 0.299 - 3TET C58 104 4.268 3.757 0.282 - 3TET C59 105 4.242 3.621 0.297 - 3TET C60 106 4.110 3.587 0.339 - 3TET C61 107 4.017 3.687 0.372 - 3TET C62 108 4.055 3.820 0.350 - 3TET C63 109 3.885 3.642 0.422 - 3TET N3 110 3.790 3.701 0.326 - 3TET C64 111 3.846 3.700 0.560 - 3TET C65 112 4.399 3.972 0.001 - 3TET C66 113 4.406 3.907 -0.128 - 3TET H39 114 4.073 3.852 -0.159 - 3TET H40 115 4.071 3.976 0.049 - 3TET H41 116 4.184 4.011 0.521 - 3TET H42 117 4.327 4.196 0.759 - 3TET H43 118 4.446 4.286 0.670 - 3TET H44 119 4.414 4.113 0.621 - 3TET H45 120 4.340 4.365 0.338 - 3TET H46 121 4.349 4.248 0.113 - 3TET H47 122 4.364 3.791 0.244 - 3TET H48 123 4.318 3.547 0.273 - 3TET H49 124 4.080 3.483 0.341 - 3TET H50 125 3.981 3.894 0.378 - 3TET H51 126 3.871 3.533 0.429 - 3TET H52 127 3.798 3.802 0.323 - 3TET H53 128 3.764 3.640 0.598 - 3TET H54 129 3.820 3.806 0.561 - 3TET H55 130 3.929 3.677 0.627 - 3TET H56 131 4.498 4.000 0.037 - 3TET H57 132 4.502 3.890 -0.177 - 4TET C67 133 3.740 3.632 0.219 - 4TET O7 134 3.735 3.508 0.220 - 4TET C68 135 3.686 3.699 0.104 - 4TET C69 136 3.580 3.646 0.031 - 4TET C70 137 3.531 3.710 -0.083 - 4TET C71 138 3.590 3.825 -0.132 - 4TET C72 139 3.542 3.889 -0.251 - 4TET C73 140 3.505 4.028 -0.265 - 4TET C74 141 3.461 4.070 -0.391 - 4TET C75 142 3.454 3.989 -0.504 - 4TET O8 143 3.430 4.058 -0.617 - 4TET C76 144 3.440 3.993 -0.747 - 4TET C77 145 3.494 3.852 -0.490 - 4TET C78 146 3.535 3.807 -0.368 - 4TET C79 147 3.510 4.130 -0.152 - 4TET C80 148 3.542 4.268 -0.176 - 4TET C81 149 3.556 4.356 -0.063 - 4TET C82 150 3.538 4.311 0.067 - 4TET C83 151 3.486 4.183 0.088 - 4TET C84 152 3.469 4.097 -0.023 - 4TET C85 153 3.456 4.142 0.225 - 4TET N4 154 3.560 4.055 0.275 - 4TET C86 155 3.315 4.073 0.231 - 4TET C87 156 3.696 3.885 -0.065 - 4TET C88 157 3.742 3.825 0.057 - 4TET H58 158 3.544 3.550 0.066 - 4TET H59 159 3.444 3.662 -0.127 - 4TET H60 160 3.427 4.172 -0.408 - 4TET H61 161 3.539 4.007 -0.793 - 4TET H62 162 3.371 4.049 -0.810 - 4TET H63 163 3.420 3.885 -0.752 - 4TET H64 164 3.492 3.784 -0.575 - 4TET H65 165 3.581 3.709 -0.364 - 4TET H66 166 3.554 4.304 -0.278 - 4TET H67 167 3.602 4.452 -0.085 - 4TET H68 168 3.552 4.379 0.151 - 4TET H69 169 3.425 4.000 -0.003 - 4TET H70 170 3.452 4.228 0.292 - 4TET H71 171 3.554 3.954 0.264 - 4TET H72 172 3.309 3.976 0.182 - 4TET H73 173 3.241 4.142 0.186 - 4TET H74 174 3.287 4.054 0.335 - 4TET H75 175 3.747 3.975 -0.098 - 4TET H76 176 3.827 3.865 0.110 - 5CAP C89 177 4.560 3.395 -0.269 - 5CAP O9 178 4.467 3.297 -0.230 - 5CAP H77 179 4.646 3.404 -0.202 - 5CAP H78 180 4.507 3.491 -0.281 - 5CAP H79 181 4.602 3.373 -0.368 - 6CAP C90 182 3.940 4.243 0.239 - 6CAP C91 183 3.839 4.281 0.349 - 6CAP C92 184 3.812 4.432 0.335 - 6CAP C93 185 3.903 4.261 0.488 - 6CAP O10 186 3.706 4.226 0.331 - 6CAP C94 187 3.686 4.091 0.313 - 6CAP O11 188 3.763 4.002 0.345 - 6CAP H80 189 3.887 4.254 0.144 - 6CAP H81 190 3.969 4.137 0.240 - 6CAP H82 191 4.032 4.302 0.248 - 6CAP H83 192 3.757 4.473 0.420 - 6CAP H84 193 3.750 4.449 0.247 - 6CAP H85 194 3.905 4.490 0.330 - 6CAP H86 195 4.007 4.292 0.486 - 6CAP H87 196 3.838 4.322 0.553 - 6CAP H88 197 3.905 4.159 0.525 - 4.31821 4.31821 4.31821 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 85000.0 - 197 - 1TET C1 1 4.511 3.193 -0.177 - 1TET O1 2 4.633 3.185 -0.157 - 1TET C2 3 4.418 3.098 -0.118 - 1TET C3 4 4.475 2.987 -0.042 - 1TET C4 5 4.396 2.883 0.017 - 1TET C5 6 4.254 2.896 0.006 - 1TET C6 7 4.173 2.790 0.060 - 1TET C7 8 4.061 2.813 0.138 - 1TET C8 9 3.990 2.703 0.186 - 1TET C9 10 4.013 2.573 0.139 - 1TET O2 11 3.932 2.457 0.162 - 1TET C10 12 3.789 2.488 0.159 - 1TET C11 13 4.125 2.552 0.058 - 1TET C12 14 4.209 2.655 0.020 - 1TET C13 15 4.020 2.944 0.196 - 1TET C14 16 4.110 3.026 0.259 - 1TET C15 17 4.068 3.149 0.310 - 1TET C16 18 3.927 3.184 0.307 - 1TET C17 19 3.837 3.099 0.243 - 1TET C18 20 3.883 2.977 0.194 - 1TET C19 21 3.693 3.121 0.247 - 1TET N1 22 3.665 3.215 0.139 - 1TET C20 23 3.642 3.170 0.382 - 1TET C21 24 4.193 2.993 -0.074 - 1TET C22 25 4.278 3.096 -0.137 - 1TET H1 26 4.582 2.974 -0.027 - 1TET H2 27 4.440 2.798 0.069 - 1TET H3 28 3.902 2.716 0.248 - 1TET H4 29 3.727 2.400 0.142 - 1TET H5 30 3.760 2.555 0.077 - 1TET H6 31 3.754 2.517 0.259 - 1TET H7 32 4.147 2.451 0.025 - 1TET H8 33 4.295 2.629 -0.038 - 1TET H9 34 4.213 2.998 0.269 - 1TET H10 35 4.132 3.214 0.369 - 1TET H11 36 3.893 3.272 0.361 - 1TET H12 37 3.812 2.901 0.162 - 1TET H13 38 3.642 3.024 0.237 - 1TET H14 39 3.732 3.292 0.123 - 1TET H15 40 3.642 3.090 0.456 - 1TET H16 41 3.537 3.195 0.371 - 1TET H17 42 3.696 3.260 0.414 - 1TET H18 43 4.085 2.984 -0.074 - 1TET H19 44 4.222 3.169 -0.194 - 2TET C23 45 3.590 3.175 0.030 - 2TET O3 46 3.514 3.080 0.044 - 2TET C24 47 3.599 3.245 -0.102 - 2TET C25 48 3.690 3.346 -0.128 - 2TET C26 49 3.695 3.404 -0.253 - 2TET C27 50 3.615 3.363 -0.359 - 2TET C28 51 3.613 3.441 -0.491 - 2TET C29 52 3.733 3.484 -0.556 - 2TET C30 53 3.726 3.539 -0.679 - 2TET C31 54 3.601 3.573 -0.735 - 2TET O4 55 3.604 3.640 -0.861 - 2TET C32 56 3.483 3.656 -0.929 - 2TET C33 57 3.482 3.532 -0.672 - 2TET C34 58 3.489 3.462 -0.549 - 2TET C35 59 3.875 3.457 -0.507 - 2TET C36 60 3.918 3.331 -0.468 - 2TET C37 61 4.053 3.310 -0.429 - 2TET C38 62 4.145 3.410 -0.444 - 2TET C39 63 4.112 3.542 -0.484 - 2TET C40 64 3.974 3.559 -0.509 - 2TET C41 65 4.217 3.657 -0.486 - 2TET N2 66 4.190 3.738 -0.366 - 2TET C42 67 4.205 3.752 -0.609 - 2TET C43 68 3.522 3.264 -0.335 - 2TET C44 69 3.510 3.211 -0.210 - 2TET H20 70 3.750 3.382 -0.045 - 2TET H21 71 3.762 3.487 -0.268 - 2TET H22 72 3.821 3.558 -0.727 - 2TET H23 73 3.502 3.715 -1.020 - 2TET H24 74 3.411 3.705 -0.862 - 2TET H25 75 3.443 3.559 -0.958 - 2TET H26 76 3.386 3.544 -0.721 - 2TET H27 77 3.401 3.419 -0.502 - 2TET H28 78 3.852 3.245 -0.462 - 2TET H29 79 4.086 3.212 -0.397 - 2TET H30 80 4.249 3.385 -0.424 - 2TET H31 81 3.936 3.651 -0.554 - 2TET H32 82 4.315 3.610 -0.490 - 2TET H33 83 4.141 3.694 -0.287 - 2TET H34 84 4.174 3.690 -0.692 - 2TET H35 85 4.298 3.803 -0.638 - 2TET H36 86 4.124 3.821 -0.586 - 2TET H37 87 3.461 3.227 -0.417 - 2TET H38 88 3.439 3.131 -0.197 - 3TET C45 89 4.279 3.833 -0.323 - 3TET O5 90 4.365 3.878 -0.396 - 3TET C46 91 4.277 3.886 -0.184 - 3TET C47 92 4.162 3.878 -0.098 - 3TET C48 93 4.169 3.922 0.029 - 3TET C49 94 4.283 3.983 0.080 - 3TET C50 95 4.288 4.045 0.214 - 3TET C51 96 4.272 3.972 0.336 - 3TET C52 97 4.288 4.026 0.468 - 3TET C53 98 4.314 4.160 0.480 - 3TET O6 99 4.344 4.203 0.611 - 3TET C54 100 4.427 4.323 0.626 - 3TET C55 101 4.332 4.233 0.361 - 3TET C56 102 4.319 4.181 0.232 - 3TET C57 103 4.238 3.831 0.334 - 3TET C58 104 4.331 3.731 0.309 - 3TET C59 105 4.294 3.598 0.310 - 3TET C60 106 4.158 3.563 0.330 - 3TET C61 107 4.061 3.658 0.353 - 3TET C62 108 4.104 3.788 0.350 - 3TET C63 109 3.915 3.622 0.386 - 3TET N3 110 3.836 3.680 0.282 - 3TET C64 111 3.875 3.679 0.525 - 3TET C65 112 4.392 3.987 -0.000 - 3TET C66 113 4.391 3.947 -0.134 - 3TET H39 114 4.068 3.833 -0.128 - 3TET H40 115 4.079 3.906 0.088 - 3TET H41 116 4.284 3.963 0.556 - 3TET H42 117 4.516 4.311 0.564 - 3TET H43 118 4.460 4.327 0.729 - 3TET H44 119 4.376 4.416 0.597 - 3TET H45 120 4.360 4.337 0.374 - 3TET H46 121 4.339 4.243 0.145 - 3TET H47 122 4.432 3.765 0.293 - 3TET H48 123 4.370 3.523 0.286 - 3TET H49 124 4.140 3.456 0.322 - 3TET H50 125 4.024 3.858 0.374 - 3TET H51 126 3.904 3.514 0.403 - 3TET H52 127 3.825 3.781 0.275 - 3TET H53 128 3.776 3.639 0.549 - 3TET H54 129 3.875 3.788 0.523 - 3TET H55 130 3.932 3.640 0.609 - 3TET H56 131 4.490 4.014 0.038 - 3TET H57 132 4.481 3.950 -0.194 - 4TET C67 133 3.753 3.609 0.194 - 4TET O7 134 3.744 3.489 0.207 - 4TET C68 135 3.684 3.676 0.084 - 4TET C69 136 3.577 3.615 0.020 - 4TET C70 137 3.522 3.676 -0.090 - 4TET C71 138 3.562 3.801 -0.131 - 4TET C72 139 3.506 3.862 -0.253 - 4TET C73 140 3.470 4.000 -0.257 - 4TET C74 141 3.414 4.048 -0.373 - 4TET C75 142 3.394 3.970 -0.492 - 4TET O8 143 3.336 4.032 -0.601 - 4TET C76 144 3.293 3.958 -0.711 - 4TET C77 145 3.419 3.834 -0.481 - 4TET C78 146 3.472 3.786 -0.366 - 4TET C79 147 3.505 4.092 -0.151 - 4TET C80 148 3.565 4.219 -0.174 - 4TET C81 149 3.596 4.307 -0.074 - 4TET C82 150 3.574 4.274 0.057 - 4TET C83 151 3.512 4.152 0.093 - 4TET C84 152 3.481 4.061 -0.013 - 4TET C85 153 3.472 4.126 0.238 - 4TET N4 154 3.552 4.026 0.296 - 4TET C86 155 3.326 4.091 0.250 - 4TET C87 156 3.676 3.860 -0.071 - 4TET C88 157 3.733 3.799 0.041 - 4TET H58 158 3.537 3.517 0.046 - 4TET H59 159 3.433 3.634 -0.136 - 4TET H60 160 3.379 4.151 -0.373 - 4TET H61 161 3.381 3.922 -0.764 - 4TET H62 162 3.224 4.021 -0.769 - 4TET H63 163 3.239 3.866 -0.681 - 4TET H64 164 3.417 3.775 -0.571 - 4TET H65 165 3.520 3.689 -0.362 - 4TET H66 166 3.592 4.249 -0.275 - 4TET H67 167 3.644 4.400 -0.106 - 4TET H68 168 3.604 4.350 0.129 - 4TET H69 169 3.442 3.964 0.016 - 4TET H70 170 3.478 4.219 0.294 - 4TET H71 171 3.550 3.937 0.247 - 4TET H72 172 3.314 3.991 0.208 - 4TET H73 173 3.267 4.165 0.192 - 4TET H74 174 3.289 4.094 0.352 - 4TET H75 175 3.714 3.953 -0.111 - 4TET H76 176 3.817 3.849 0.088 - 5CAP C89 177 4.515 3.423 -0.264 - 5CAP O9 178 4.452 3.293 -0.251 - 5CAP H77 179 4.621 3.404 -0.277 - 5CAP H78 180 4.497 3.478 -0.171 - 5CAP H79 181 4.479 3.478 -0.351 - 6CAP C90 182 3.914 4.180 0.224 - 6CAP C91 183 3.842 4.229 0.355 - 6CAP C92 184 3.832 4.381 0.351 - 6CAP C93 185 3.927 4.198 0.479 - 6CAP O10 186 3.708 4.183 0.359 - 6CAP C94 187 3.680 4.051 0.339 - 6CAP O11 188 3.753 3.952 0.350 - 6CAP H80 189 3.855 4.205 0.136 - 6CAP H81 190 3.925 4.072 0.223 - 6CAP H82 191 4.010 4.232 0.216 - 6CAP H83 192 3.802 4.414 0.251 - 6CAP H84 193 3.933 4.415 0.378 - 6CAP H85 194 3.761 4.416 0.426 - 6CAP H86 195 3.941 4.090 0.491 - 6CAP H87 196 4.031 4.230 0.469 - 6CAP H88 197 3.886 4.233 0.574 - 4.31663 4.31663 4.31663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 85200.0 - 197 - 1TET C1 1 4.500 3.033 -0.242 - 1TET O1 2 4.616 2.992 -0.244 - 1TET C2 3 4.396 2.948 -0.172 - 1TET C3 4 4.424 2.828 -0.119 - 1TET C4 5 4.329 2.762 -0.043 - 1TET C5 6 4.198 2.808 -0.025 - 1TET C6 7 4.101 2.726 0.046 - 1TET C7 8 4.001 2.769 0.142 - 1TET C8 9 3.909 2.680 0.196 - 1TET C9 10 3.911 2.546 0.162 - 1TET O2 11 3.842 2.454 0.231 - 1TET C10 12 3.798 2.491 0.364 - 1TET C11 13 3.998 2.504 0.062 - 1TET C12 14 4.094 2.592 0.013 - 1TET C13 15 3.985 2.909 0.192 - 1TET C14 16 4.097 2.987 0.234 - 1TET C15 17 4.079 3.119 0.273 - 1TET C16 18 3.957 3.182 0.284 - 1TET C17 19 3.846 3.104 0.243 - 1TET C18 20 3.861 2.975 0.191 - 1TET C19 21 3.703 3.162 0.252 - 1TET N1 22 3.678 3.248 0.134 - 1TET C20 23 3.685 3.242 0.375 - 1TET C21 24 4.166 2.933 -0.073 - 1TET C22 25 4.265 3.002 -0.149 - 1TET H1 26 4.523 2.786 -0.123 - 1TET H2 27 4.356 2.663 -0.007 - 1TET H3 28 3.839 2.723 0.267 - 1TET H4 29 3.766 2.404 0.420 - 1TET H5 30 3.705 2.547 0.346 - 1TET H6 31 3.876 2.545 0.417 - 1TET H7 32 3.989 2.403 0.025 - 1TET H8 33 4.157 2.557 -0.068 - 1TET H9 34 4.198 2.951 0.229 - 1TET H10 35 4.169 3.178 0.281 - 1TET H11 36 3.954 3.283 0.320 - 1TET H12 37 3.771 2.924 0.158 - 1TET H13 38 3.628 3.082 0.260 - 1TET H14 39 3.702 3.347 0.139 - 1TET H15 40 3.694 3.172 0.459 - 1TET H16 41 3.586 3.287 0.377 - 1TET H17 42 3.755 3.325 0.391 - 1TET H18 43 4.064 2.969 -0.066 - 1TET H19 44 4.244 3.104 -0.181 - 2TET C23 45 3.599 3.211 0.025 - 2TET O3 46 3.537 3.103 0.032 - 2TET C24 47 3.603 3.284 -0.103 - 2TET C25 48 3.689 3.396 -0.120 - 2TET C26 49 3.688 3.454 -0.249 - 2TET C27 50 3.614 3.402 -0.355 - 2TET C28 51 3.623 3.461 -0.494 - 2TET C29 52 3.748 3.493 -0.565 - 2TET C30 53 3.735 3.551 -0.694 - 2TET C31 54 3.605 3.568 -0.755 - 2TET O4 55 3.601 3.617 -0.884 - 2TET C32 56 3.639 3.527 -0.991 - 2TET C33 57 3.494 3.541 -0.679 - 2TET C34 58 3.503 3.484 -0.551 - 2TET C35 59 3.884 3.459 -0.519 - 2TET C36 60 3.919 3.327 -0.473 - 2TET C37 61 4.049 3.303 -0.435 - 2TET C38 62 4.145 3.403 -0.438 - 2TET C39 63 4.119 3.530 -0.488 - 2TET C40 64 3.986 3.552 -0.527 - 2TET C41 65 4.227 3.625 -0.490 - 2TET N2 66 4.221 3.699 -0.367 - 2TET C42 67 4.214 3.713 -0.620 - 2TET C43 68 3.523 3.304 -0.328 - 2TET C44 69 3.514 3.243 -0.203 - 2TET H20 70 3.758 3.429 -0.043 - 2TET H21 71 3.748 3.545 -0.262 - 2TET H22 72 3.827 3.562 -0.752 - 2TET H23 73 3.602 3.573 -1.083 - 2TET H24 74 3.587 3.432 -0.977 - 2TET H25 75 3.746 3.510 -0.993 - 2TET H26 76 3.395 3.562 -0.720 - 2TET H27 77 3.410 3.454 -0.506 - 2TET H28 78 3.840 3.255 -0.461 - 2TET H29 79 4.080 3.205 -0.400 - 2TET H30 80 4.243 3.380 -0.398 - 2TET H31 81 3.957 3.652 -0.555 - 2TET H32 82 4.325 3.578 -0.490 - 2TET H33 83 4.145 3.679 -0.303 - 2TET H34 84 4.186 3.648 -0.703 - 2TET H35 85 4.307 3.763 -0.649 - 2TET H36 86 4.132 3.786 -0.619 - 2TET H37 87 3.467 3.259 -0.411 - 2TET H38 88 3.446 3.159 -0.196 - 3TET C45 89 4.302 3.803 -0.332 - 3TET O5 90 4.396 3.838 -0.410 - 3TET C46 91 4.297 3.877 -0.198 - 3TET C47 92 4.181 3.878 -0.121 - 3TET C48 93 4.183 3.949 -0.000 - 3TET C49 94 4.285 4.029 0.038 - 3TET C50 95 4.288 4.097 0.172 - 3TET C51 96 4.288 4.022 0.291 - 3TET C52 97 4.300 4.094 0.411 - 3TET C53 98 4.314 4.234 0.412 - 3TET O6 99 4.319 4.281 0.539 - 3TET C54 100 4.297 4.418 0.561 - 3TET C55 101 4.308 4.302 0.292 - 3TET C56 102 4.293 4.235 0.174 - 3TET C57 103 4.262 3.880 0.294 - 3TET C58 104 4.344 3.791 0.226 - 3TET C59 105 4.313 3.656 0.226 - 3TET C60 106 4.197 3.608 0.291 - 3TET C61 107 4.114 3.690 0.357 - 3TET C62 108 4.145 3.828 0.361 - 3TET C63 109 3.984 3.645 0.420 - 3TET N3 110 3.873 3.690 0.335 - 3TET C64 111 3.954 3.705 0.556 - 3TET C65 112 4.399 4.033 -0.043 - 3TET C66 113 4.402 3.962 -0.164 - 3TET H39 114 4.093 3.819 -0.142 - 3TET H40 115 4.099 3.941 0.067 - 3TET H41 116 4.290 4.038 0.503 - 3TET H42 117 4.333 4.444 0.662 - 3TET H43 118 4.190 4.440 0.550 - 3TET H44 119 4.364 4.470 0.492 - 3TET H45 120 4.308 4.411 0.290 - 3TET H46 121 4.276 4.288 0.081 - 3TET H47 122 4.434 3.833 0.182 - 3TET H48 123 4.380 3.588 0.175 - 3TET H49 124 4.176 3.502 0.284 - 3TET H50 125 4.069 3.894 0.401 - 3TET H51 126 3.985 3.536 0.418 - 3TET H52 127 3.843 3.786 0.345 - 3TET H53 128 3.865 3.663 0.603 - 3TET H54 129 3.943 3.813 0.549 - 3TET H55 130 4.031 3.698 0.632 - 3TET H56 131 4.485 4.096 -0.023 - 3TET H57 132 4.491 3.972 -0.226 - 4TET C67 133 3.822 3.625 0.224 - 4TET O7 134 3.862 3.513 0.200 - 4TET C68 135 3.729 3.695 0.138 - 4TET C69 136 3.606 3.641 0.091 - 4TET C70 137 3.522 3.708 -0.001 - 4TET C71 138 3.566 3.824 -0.062 - 4TET C72 139 3.488 3.884 -0.173 - 4TET C73 140 3.457 4.021 -0.188 - 4TET C74 141 3.397 4.063 -0.315 - 4TET C75 142 3.374 3.977 -0.421 - 4TET O8 143 3.324 4.034 -0.534 - 4TET C76 144 3.351 3.969 -0.653 - 4TET C77 145 3.392 3.833 -0.395 - 4TET C78 146 3.444 3.790 -0.268 - 4TET C79 147 3.472 4.123 -0.083 - 4TET C80 148 3.521 4.248 -0.118 - 4TET C81 149 3.536 4.347 -0.015 - 4TET C82 150 3.510 4.316 0.117 - 4TET C83 151 3.460 4.186 0.148 - 4TET C84 152 3.447 4.091 0.048 - 4TET C85 153 3.431 4.149 0.292 - 4TET N4 154 3.532 4.058 0.343 - 4TET C86 155 3.290 4.102 0.326 - 4TET C87 156 3.683 3.883 -0.015 - 4TET C88 157 3.763 3.821 0.086 - 4TET H58 158 3.570 3.550 0.136 - 4TET H59 159 3.430 3.661 -0.034 - 4TET H60 160 3.375 4.167 -0.334 - 4TET H61 161 3.457 3.948 -0.667 - 4TET H62 162 3.310 4.033 -0.732 - 4TET H63 163 3.292 3.876 -0.651 - 4TET H64 164 3.366 3.756 -0.466 - 4TET H65 165 3.458 3.683 -0.251 - 4TET H66 166 3.548 4.280 -0.218 - 4TET H67 167 3.569 4.447 -0.043 - 4TET H68 168 3.543 4.380 0.198 - 4TET H69 169 3.414 3.991 0.075 - 4TET H70 170 3.433 4.243 0.349 - 4TET H71 171 3.508 3.960 0.329 - 4TET H72 172 3.277 3.994 0.311 - 4TET H73 173 3.215 4.161 0.272 - 4TET H74 174 3.265 4.110 0.432 - 4TET H75 175 3.717 3.977 -0.056 - 4TET H76 176 3.857 3.866 0.115 - 5CAP C89 177 4.551 3.226 -0.377 - 5CAP O9 178 4.450 3.139 -0.309 - 5CAP H77 179 4.600 3.164 -0.452 - 5CAP H78 180 4.623 3.263 -0.302 - 5CAP H79 181 4.502 3.310 -0.427 - 6CAP C90 182 3.914 4.143 0.198 - 6CAP C91 183 3.855 4.231 0.309 - 6CAP C92 184 3.857 4.378 0.269 - 6CAP C93 185 3.927 4.212 0.433 - 6CAP O10 186 3.721 4.200 0.338 - 6CAP C94 187 3.672 4.075 0.337 - 6CAP O11 188 3.741 3.975 0.352 - 6CAP H80 189 3.845 4.139 0.113 - 6CAP H81 190 3.937 4.041 0.231 - 6CAP H82 191 4.007 4.181 0.155 - 6CAP H83 192 3.821 4.403 0.169 - 6CAP H84 193 3.962 4.408 0.267 - 6CAP H85 194 3.809 4.434 0.350 - 6CAP H86 195 4.035 4.217 0.412 - 6CAP H87 196 3.907 4.291 0.505 - 6CAP H88 197 3.900 4.114 0.473 - 4.30658 4.30658 4.30658 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 85400.0 - 197 - 1TET C1 1 4.435 3.020 -0.160 - 1TET O1 2 4.559 3.010 -0.133 - 1TET C2 3 4.348 2.935 -0.073 - 1TET C3 4 4.405 2.843 0.019 - 1TET C4 5 4.325 2.767 0.105 - 1TET C5 6 4.184 2.791 0.102 - 1TET C6 7 4.095 2.717 0.190 - 1TET C7 8 3.987 2.780 0.267 - 1TET C8 9 3.906 2.699 0.351 - 1TET C9 10 3.925 2.561 0.363 - 1TET O2 11 3.826 2.491 0.435 - 1TET C10 12 3.813 2.348 0.432 - 1TET C11 13 4.032 2.503 0.293 - 1TET C12 14 4.120 2.580 0.214 - 1TET C13 15 3.966 2.927 0.264 - 1TET C14 16 4.078 3.012 0.271 - 1TET C15 17 4.059 3.148 0.266 - 1TET C16 18 3.935 3.200 0.248 - 1TET C17 19 3.825 3.121 0.234 - 1TET C18 20 3.843 2.984 0.239 - 1TET C19 21 3.688 3.174 0.209 - 1TET N1 22 3.693 3.247 0.079 - 1TET C20 23 3.636 3.278 0.307 - 1TET C21 24 4.129 2.885 0.010 - 1TET C22 25 4.212 2.956 -0.072 - 1TET H1 26 4.512 2.822 0.021 - 1TET H2 27 4.354 2.689 0.174 - 1TET H3 28 3.829 2.751 0.406 - 1TET H4 29 3.791 2.315 0.330 - 1TET H5 30 3.737 2.312 0.502 - 1TET H6 31 3.906 2.298 0.458 - 1TET H7 32 4.039 2.397 0.310 - 1TET H8 33 4.200 2.531 0.160 - 1TET H9 34 4.176 2.973 0.298 - 1TET H10 35 4.138 3.221 0.274 - 1TET H11 36 3.915 3.305 0.242 - 1TET H12 37 3.756 2.922 0.225 - 1TET H13 38 3.614 3.093 0.209 - 1TET H14 39 3.749 3.333 0.078 - 1TET H15 40 3.539 3.316 0.274 - 1TET H16 41 3.702 3.365 0.305 - 1TET H17 42 3.638 3.235 0.408 - 1TET H18 43 4.024 2.906 -0.002 - 1TET H19 44 4.166 3.033 -0.133 - 2TET C23 45 3.626 3.207 -0.042 - 2TET O3 46 3.564 3.103 -0.040 - 2TET C24 47 3.629 3.286 -0.162 - 2TET C25 48 3.727 3.388 -0.182 - 2TET C26 49 3.735 3.459 -0.302 - 2TET C27 50 3.650 3.427 -0.408 - 2TET C28 51 3.640 3.505 -0.538 - 2TET C29 52 3.756 3.544 -0.609 - 2TET C30 53 3.741 3.629 -0.722 - 2TET C31 54 3.620 3.666 -0.774 - 2TET O4 55 3.621 3.748 -0.886 - 2TET C32 56 3.511 3.736 -0.973 - 2TET C33 57 3.499 3.625 -0.696 - 2TET C34 58 3.513 3.550 -0.581 - 2TET C35 59 3.895 3.497 -0.568 - 2TET C36 60 3.917 3.364 -0.525 - 2TET C37 61 4.043 3.318 -0.493 - 2TET C38 62 4.153 3.408 -0.507 - 2TET C39 63 4.135 3.543 -0.539 - 2TET C40 64 4.005 3.583 -0.570 - 2TET C41 65 4.258 3.639 -0.557 - 2TET N2 66 4.256 3.730 -0.452 - 2TET C42 67 4.262 3.720 -0.694 - 2TET C43 68 3.548 3.332 -0.385 - 2TET C44 69 3.543 3.255 -0.267 - 2TET H20 70 3.795 3.413 -0.101 - 2TET H21 71 3.807 3.540 -0.303 - 2TET H22 72 3.833 3.659 -0.773 - 2TET H23 73 3.479 3.632 -0.980 - 2TET H24 74 3.531 3.758 -1.079 - 2TET H25 75 3.429 3.801 -0.937 - 2TET H26 76 3.402 3.663 -0.726 - 2TET H27 77 3.425 3.519 -0.527 - 2TET H28 78 3.834 3.295 -0.533 - 2TET H29 79 4.060 3.216 -0.460 - 2TET H30 80 4.251 3.369 -0.479 - 2TET H31 81 3.997 3.688 -0.597 - 2TET H32 82 4.348 3.577 -0.561 - 2TET H33 83 4.176 3.712 -0.390 - 2TET H34 84 4.229 3.662 -0.780 - 2TET H35 85 4.356 3.769 -0.721 - 2TET H36 86 4.184 3.798 -0.690 - 2TET H37 87 3.481 3.307 -0.468 - 2TET H38 88 3.465 3.181 -0.249 - 3TET C45 89 4.357 3.816 -0.404 - 3TET O5 90 4.458 3.815 -0.469 - 3TET C46 91 4.336 3.900 -0.281 - 3TET C47 92 4.225 3.877 -0.191 - 3TET C48 93 4.214 3.951 -0.072 - 3TET C49 94 4.301 4.056 -0.041 - 3TET C50 95 4.287 4.130 0.081 - 3TET C51 96 4.263 4.071 0.209 - 3TET C52 97 4.252 4.144 0.326 - 3TET C53 98 4.258 4.284 0.322 - 3TET O6 99 4.238 4.350 0.439 - 3TET C54 100 4.291 4.479 0.467 - 3TET C55 101 4.290 4.342 0.200 - 3TET C56 102 4.312 4.267 0.084 - 3TET C57 103 4.276 3.930 0.220 - 3TET C58 104 4.394 3.866 0.182 - 3TET C59 105 4.407 3.733 0.192 - 3TET C60 106 4.301 3.650 0.225 - 3TET C61 107 4.180 3.710 0.261 - 3TET C62 108 4.166 3.850 0.263 - 3TET C63 109 4.054 3.626 0.294 - 3TET N3 110 3.941 3.681 0.217 - 3TET C64 111 4.017 3.623 0.436 - 3TET C65 112 4.408 4.071 -0.126 - 3TET C66 113 4.425 4.005 -0.247 - 3TET H39 114 4.161 3.792 -0.213 - 3TET H40 115 4.133 3.919 -0.008 - 3TET H41 116 4.221 4.099 0.419 - 3TET H42 117 4.237 4.557 0.414 - 3TET H43 118 4.400 4.484 0.452 - 3TET H44 119 4.279 4.491 0.575 - 3TET H45 120 4.304 4.449 0.195 - 3TET H46 121 4.348 4.320 -0.004 - 3TET H47 122 4.474 3.936 0.157 - 3TET H48 123 4.507 3.692 0.175 - 3TET H49 124 4.322 3.543 0.221 - 3TET H50 125 4.072 3.894 0.295 - 3TET H51 126 4.072 3.525 0.259 - 3TET H52 127 3.927 3.782 0.219 - 3TET H53 128 3.936 3.553 0.459 - 3TET H54 129 3.986 3.722 0.470 - 3TET H55 130 4.107 3.591 0.491 - 3TET H56 131 4.484 4.143 -0.097 - 3TET H57 132 4.509 4.021 -0.313 - 4TET C67 133 3.857 3.611 0.129 - 4TET O7 134 3.870 3.493 0.116 - 4TET C68 135 3.755 3.686 0.056 - 4TET C69 136 3.632 3.628 0.032 - 4TET C70 137 3.542 3.688 -0.059 - 4TET C71 138 3.567 3.821 -0.115 - 4TET C72 139 3.478 3.881 -0.220 - 4TET C73 140 3.436 4.017 -0.217 - 4TET C74 141 3.358 4.067 -0.323 - 4TET C75 142 3.321 3.981 -0.431 - 4TET O8 143 3.234 4.034 -0.523 - 4TET C76 144 3.217 3.965 -0.653 - 4TET C77 145 3.359 3.846 -0.425 - 4TET C78 146 3.441 3.797 -0.328 - 4TET C79 147 3.461 4.105 -0.097 - 4TET C80 148 3.475 4.243 -0.119 - 4TET C81 149 3.501 4.325 -0.006 - 4TET C82 150 3.508 4.273 0.124 - 4TET C83 151 3.470 4.142 0.144 - 4TET C84 152 3.444 4.059 0.037 - 4TET C85 153 3.485 4.082 0.286 - 4TET N4 154 3.606 4.001 0.282 - 4TET C86 155 3.366 4.001 0.320 - 4TET C87 156 3.691 3.880 -0.078 - 4TET C88 157 3.773 3.810 0.007 - 4TET H58 158 3.604 3.532 0.074 - 4TET H59 159 3.453 3.631 -0.082 - 4TET H60 160 3.330 4.172 -0.327 - 4TET H61 161 3.156 3.876 -0.649 - 4TET H62 162 3.318 3.940 -0.689 - 4TET H63 163 3.172 4.039 -0.720 - 4TET H64 164 3.335 3.776 -0.506 - 4TET H65 165 3.464 3.691 -0.329 - 4TET H66 166 3.484 4.287 -0.216 - 4TET H67 167 3.525 4.429 -0.031 - 4TET H68 168 3.545 4.335 0.205 - 4TET H69 169 3.405 3.960 0.061 - 4TET H70 170 3.496 4.159 0.362 - 4TET H71 171 3.615 3.938 0.202 - 4TET H72 172 3.361 3.908 0.262 - 4TET H73 173 3.269 4.049 0.304 - 4TET H74 174 3.383 3.963 0.421 - 4TET H75 175 3.720 3.978 -0.113 - 4TET H76 176 3.867 3.863 0.027 - 5CAP C89 177 4.456 3.213 -0.300 - 5CAP O9 178 4.381 3.097 -0.262 - 5CAP H77 179 4.497 3.193 -0.399 - 5CAP H78 180 4.546 3.235 -0.242 - 5CAP H79 181 4.395 3.303 -0.299 - 6CAP C90 182 3.964 4.165 0.473 - 6CAP C91 183 3.832 4.127 0.541 - 6CAP C92 184 3.788 4.243 0.627 - 6CAP C93 185 3.837 4.000 0.631 - 6CAP O10 186 3.729 4.121 0.447 - 6CAP C94 187 3.722 4.020 0.356 - 6CAP O11 188 3.803 3.941 0.330 - 6CAP H80 189 3.961 4.266 0.430 - 6CAP H81 190 3.988 4.096 0.392 - 6CAP H82 191 4.050 4.157 0.542 - 6CAP H83 192 3.784 4.332 0.564 - 6CAP H84 193 3.847 4.259 0.718 - 6CAP H85 194 3.686 4.233 0.665 - 6CAP H86 195 3.879 3.913 0.578 - 6CAP H87 196 3.907 4.023 0.712 - 6CAP H88 197 3.738 3.974 0.671 - 4.32639 4.32639 4.32639 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86000.0 - 197 - 1TET C1 1 4.345 2.879 0.708 - 1TET O1 2 4.461 2.851 0.739 - 1TET C2 3 4.292 2.818 0.584 - 1TET C3 4 4.157 2.838 0.554 - 1TET C4 5 4.108 2.788 0.441 - 1TET C5 6 4.184 2.722 0.346 - 1TET C6 7 4.139 2.665 0.222 - 1TET C7 8 4.073 2.744 0.124 - 1TET C8 9 4.023 2.685 0.008 - 1TET C9 10 4.031 2.554 -0.014 - 1TET O2 11 3.974 2.501 -0.126 - 1TET C10 12 4.006 2.372 -0.168 - 1TET C11 13 4.095 2.473 0.081 - 1TET C12 14 4.153 2.529 0.197 - 1TET C13 15 4.046 2.889 0.139 - 1TET C14 16 4.161 2.970 0.151 - 1TET C15 17 4.151 3.109 0.169 - 1TET C16 18 4.025 3.170 0.161 - 1TET C17 19 3.903 3.095 0.145 - 1TET C18 20 3.925 2.954 0.125 - 1TET C19 21 3.765 3.156 0.131 - 1TET N1 22 3.773 3.243 0.007 - 1TET C20 23 3.725 3.221 0.263 - 1TET C21 24 4.321 2.698 0.381 - 1TET C22 25 4.372 2.740 0.505 - 1TET H1 26 4.090 2.894 0.618 - 1TET H2 27 4.004 2.806 0.419 - 1TET H3 28 3.973 2.748 -0.065 - 1TET H4 29 3.961 2.300 -0.099 - 1TET H5 30 4.115 2.357 -0.181 - 1TET H6 31 3.968 2.349 -0.267 - 1TET H7 32 4.115 2.368 0.061 - 1TET H8 33 4.211 2.463 0.260 - 1TET H9 34 4.254 2.919 0.168 - 1TET H10 35 4.239 3.170 0.182 - 1TET H11 36 4.011 3.279 0.161 - 1TET H12 37 3.840 2.890 0.102 - 1TET H13 38 3.696 3.076 0.102 - 1TET H14 39 3.778 3.344 0.013 - 1TET H15 40 3.793 3.300 0.294 - 1TET H16 41 3.723 3.150 0.346 - 1TET H17 42 3.626 3.267 0.253 - 1TET H18 43 4.383 2.637 0.316 - 1TET H19 44 4.474 2.719 0.538 - 2TET C23 45 3.730 3.196 -0.118 - 2TET O3 46 3.717 3.074 -0.133 - 2TET C24 47 3.699 3.283 -0.231 - 2TET C25 48 3.713 3.424 -0.226 - 2TET C26 49 3.693 3.503 -0.338 - 2TET C27 50 3.652 3.449 -0.460 - 2TET C28 51 3.646 3.534 -0.577 - 2TET C29 52 3.762 3.590 -0.649 - 2TET C30 53 3.739 3.670 -0.765 - 2TET C31 54 3.607 3.698 -0.806 - 2TET O4 55 3.601 3.773 -0.928 - 2TET C32 56 3.480 3.772 -0.997 - 2TET C33 57 3.497 3.641 -0.740 - 2TET C34 58 3.523 3.569 -0.623 - 2TET C35 59 3.909 3.559 -0.608 - 2TET C36 60 3.942 3.424 -0.568 - 2TET C37 61 4.072 3.392 -0.538 - 2TET C38 62 4.173 3.484 -0.553 - 2TET C39 63 4.143 3.615 -0.591 - 2TET C40 64 4.012 3.646 -0.627 - 2TET C41 65 4.254 3.721 -0.605 - 2TET N2 66 4.250 3.813 -0.487 - 2TET C42 67 4.246 3.802 -0.745 - 2TET C43 68 3.619 3.312 -0.464 - 2TET C44 69 3.647 3.232 -0.357 - 2TET H20 70 3.737 3.474 -0.133 - 2TET H21 71 3.702 3.611 -0.336 - 2TET H22 72 3.822 3.706 -0.826 - 2TET H23 73 3.408 3.819 -0.930 - 2TET H24 74 3.444 3.675 -1.031 - 2TET H25 75 3.490 3.842 -1.080 - 2TET H26 76 3.397 3.671 -0.768 - 2TET H27 77 3.438 3.525 -0.572 - 2TET H28 78 3.868 3.345 -0.564 - 2TET H29 79 4.111 3.295 -0.509 - 2TET H30 80 4.276 3.461 -0.531 - 2TET H31 81 3.987 3.745 -0.662 - 2TET H32 82 4.356 3.680 -0.604 - 2TET H33 83 4.163 3.828 -0.437 - 2TET H34 84 4.340 3.851 -0.773 - 2TET H35 85 4.173 3.882 -0.739 - 2TET H36 86 4.219 3.733 -0.825 - 2TET H37 87 3.569 3.271 -0.551 - 2TET H38 88 3.611 3.130 -0.368 - 3TET C45 89 4.358 3.864 -0.421 - 3TET O5 90 4.472 3.860 -0.460 - 3TET C46 91 4.350 3.911 -0.280 - 3TET C47 92 4.225 3.929 -0.217 - 3TET C48 93 4.213 3.974 -0.079 - 3TET C49 94 4.325 4.010 -0.009 - 3TET C50 95 4.322 4.072 0.127 - 3TET C51 96 4.262 4.004 0.234 - 3TET C52 97 4.245 4.071 0.356 - 3TET C53 98 4.272 4.207 0.369 - 3TET O6 99 4.257 4.275 0.490 - 3TET C54 100 4.273 4.201 0.611 - 3TET C55 101 4.326 4.281 0.264 - 3TET C56 102 4.353 4.212 0.140 - 3TET C57 103 4.236 3.860 0.236 - 3TET C58 104 4.335 3.771 0.206 - 3TET C59 105 4.300 3.629 0.209 - 3TET C60 106 4.169 3.588 0.258 - 3TET C61 107 4.070 3.685 0.283 - 3TET C62 108 4.104 3.821 0.261 - 3TET C63 109 3.929 3.633 0.313 - 3TET N3 110 3.848 3.700 0.211 - 3TET C64 111 3.882 3.678 0.447 - 3TET C65 112 4.457 3.993 -0.073 - 3TET C66 113 4.467 3.949 -0.209 - 3TET H39 114 4.131 3.902 -0.262 - 3TET H40 115 4.114 3.982 -0.035 - 3TET H41 116 4.205 4.011 0.438 - 3TET H42 117 4.174 4.155 0.621 - 3TET H43 118 4.287 4.270 0.695 - 3TET H44 119 4.353 4.127 0.605 - 3TET H45 120 4.346 4.387 0.273 - 3TET H46 121 4.389 4.266 0.053 - 3TET H47 122 4.436 3.799 0.180 - 3TET H48 123 4.378 3.557 0.190 - 3TET H49 124 4.152 3.481 0.267 - 3TET H50 125 4.022 3.891 0.274 - 3TET H51 126 3.930 3.524 0.301 - 3TET H52 127 3.836 3.800 0.222 - 3TET H53 128 3.942 3.635 0.528 - 3TET H54 129 3.780 3.638 0.453 - 3TET H55 130 3.876 3.787 0.456 - 3TET H56 131 4.548 4.014 -0.017 - 3TET H57 132 4.567 3.939 -0.248 - 4TET C67 133 3.769 3.638 0.122 - 4TET O7 134 3.772 3.513 0.127 - 4TET C68 135 3.690 3.710 0.021 - 4TET C69 136 3.581 3.648 -0.034 - 4TET C70 137 3.508 3.721 -0.130 - 4TET C71 138 3.544 3.846 -0.179 - 4TET C72 139 3.459 3.912 -0.281 - 4TET C73 140 3.407 4.043 -0.268 - 4TET C74 141 3.327 4.101 -0.373 - 4TET C75 142 3.284 4.017 -0.486 - 4TET O8 143 3.200 4.068 -0.574 - 4TET C76 144 3.252 4.068 -0.707 - 4TET C77 145 3.337 3.887 -0.500 - 4TET C78 146 3.427 3.839 -0.399 - 4TET C79 147 3.434 4.134 -0.155 - 4TET C80 148 3.470 4.268 -0.176 - 4TET C81 149 3.493 4.352 -0.069 - 4TET C82 150 3.497 4.301 0.060 - 4TET C83 151 3.462 4.167 0.087 - 4TET C84 152 3.429 4.086 -0.021 - 4TET C85 153 3.445 4.124 0.232 - 4TET N4 154 3.554 4.031 0.248 - 4TET C86 155 3.309 4.057 0.259 - 4TET C87 156 3.660 3.898 -0.131 - 4TET C88 157 3.729 3.833 -0.030 - 4TET H58 158 3.548 3.554 0.008 - 4TET H59 159 3.421 3.665 -0.167 - 4TET H60 160 3.302 4.206 -0.366 - 4TET H61 161 3.178 4.100 -0.782 - 4TET H62 162 3.273 3.966 -0.738 - 4TET H63 163 3.337 4.137 -0.703 - 4TET H64 164 3.313 3.820 -0.581 - 4TET H65 165 3.480 3.746 -0.418 - 4TET H66 166 3.470 4.300 -0.280 - 4TET H67 167 3.523 4.454 -0.092 - 4TET H68 168 3.530 4.364 0.141 - 4TET H69 169 3.394 3.984 -0.009 - 4TET H70 170 3.466 4.213 0.292 - 4TET H71 171 3.551 3.937 0.209 - 4TET H72 172 3.235 4.131 0.225 - 4TET H73 173 3.297 4.048 0.368 - 4TET H74 174 3.300 3.965 0.202 - 4TET H75 175 3.685 3.998 -0.168 - 4TET H76 176 3.814 3.885 0.013 - 5CAP C89 177 4.333 3.023 0.888 - 5CAP O9 178 4.278 2.981 0.764 - 5CAP H77 179 4.435 3.060 0.874 - 5CAP H78 180 4.327 2.930 0.946 - 5CAP H79 181 4.280 3.105 0.937 - 6CAP C90 182 3.920 4.152 0.468 - 6CAP C91 183 3.846 4.234 0.357 - 6CAP C92 184 3.912 4.245 0.225 - 6CAP C93 185 3.836 4.378 0.412 - 6CAP O10 186 3.711 4.188 0.340 - 6CAP C94 187 3.683 4.067 0.284 - 6CAP O11 188 3.765 3.976 0.271 - 6CAP H80 189 4.021 4.192 0.477 - 6CAP H81 190 3.924 4.046 0.443 - 6CAP H82 191 3.869 4.169 0.564 - 6CAP H83 192 3.994 4.317 0.235 - 6CAP H84 193 3.842 4.281 0.150 - 6CAP H85 194 3.959 4.150 0.197 - 6CAP H86 195 3.781 4.446 0.347 - 6CAP H87 196 3.775 4.376 0.504 - 6CAP H88 197 3.938 4.416 0.422 - 4.33527 4.33527 4.33527 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86800.0 - 197 - 1TET C1 1 4.378 2.747 0.646 - 1TET O1 2 4.483 2.685 0.633 - 1TET C2 3 4.272 2.715 0.550 - 1TET C3 4 4.158 2.793 0.529 - 1TET C4 5 4.070 2.759 0.422 - 1TET C5 6 4.090 2.650 0.337 - 1TET C6 7 3.994 2.614 0.233 - 1TET C7 8 3.938 2.716 0.152 - 1TET C8 9 3.841 2.678 0.060 - 1TET C9 10 3.783 2.550 0.061 - 1TET O2 11 3.671 2.533 -0.015 - 1TET C10 12 3.561 2.452 0.033 - 1TET C11 13 3.840 2.447 0.142 - 1TET C12 14 3.944 2.484 0.231 - 1TET C13 15 3.970 2.858 0.156 - 1TET C14 16 4.104 2.901 0.165 - 1TET C15 17 4.128 3.037 0.171 - 1TET C16 18 4.028 3.126 0.170 - 1TET C17 19 3.896 3.084 0.159 - 1TET C18 20 3.870 2.953 0.154 - 1TET C19 21 3.786 3.187 0.137 - 1TET N1 22 3.804 3.241 0.001 - 1TET C20 23 3.763 3.303 0.239 - 1TET C21 24 4.194 2.561 0.367 - 1TET C22 25 4.284 2.600 0.467 - 1TET H1 26 4.141 2.882 0.587 - 1TET H2 27 3.980 2.818 0.408 - 1TET H3 28 3.803 2.760 0.000 - 1TET H4 29 3.527 2.491 0.130 - 1TET H5 30 3.605 2.354 0.058 - 1TET H6 31 3.477 2.446 -0.036 - 1TET H7 32 3.811 2.345 0.117 - 1TET H8 33 3.981 2.413 0.305 - 1TET H9 34 4.185 2.828 0.164 - 1TET H10 35 4.231 3.071 0.179 - 1TET H11 36 4.050 3.232 0.180 - 1TET H12 37 3.766 2.925 0.137 - 1TET H13 38 3.689 3.136 0.144 - 1TET H14 39 3.848 3.331 -0.005 - 1TET H15 40 3.755 3.260 0.339 - 1TET H16 41 3.673 3.360 0.211 - 1TET H17 42 3.852 3.365 0.244 - 1TET H18 43 4.215 2.469 0.313 - 1TET H19 44 4.372 2.538 0.482 - 2TET C23 45 3.762 3.188 -0.116 - 2TET O3 46 3.711 3.075 -0.121 - 2TET C24 47 3.762 3.277 -0.234 - 2TET C25 48 3.825 3.406 -0.233 - 2TET C26 49 3.820 3.488 -0.349 - 2TET C27 50 3.757 3.446 -0.463 - 2TET C28 51 3.733 3.542 -0.571 - 2TET C29 52 3.840 3.598 -0.643 - 2TET C30 53 3.804 3.699 -0.736 - 2TET C31 54 3.678 3.737 -0.756 - 2TET O4 55 3.631 3.830 -0.849 - 2TET C32 56 3.699 3.855 -0.975 - 2TET C33 57 3.570 3.670 -0.700 - 2TET C34 58 3.600 3.573 -0.601 - 2TET C35 59 3.981 3.560 -0.633 - 2TET C36 60 4.021 3.421 -0.628 - 2TET C37 61 4.153 3.380 -0.623 - 2TET C38 62 4.250 3.479 -0.621 - 2TET C39 63 4.220 3.621 -0.625 - 2TET C40 64 4.085 3.652 -0.628 - 2TET C41 65 4.327 3.725 -0.622 - 2TET N2 66 4.298 3.823 -0.507 - 2TET C42 67 4.324 3.798 -0.750 - 2TET C43 68 3.699 3.320 -0.467 - 2TET C44 69 3.699 3.237 -0.352 - 2TET H20 70 3.863 3.448 -0.141 - 2TET H21 71 3.852 3.591 -0.339 - 2TET H22 72 3.882 3.744 -0.795 - 2TET H23 73 3.699 3.761 -1.031 - 2TET H24 74 3.796 3.906 -0.961 - 2TET H25 75 3.636 3.917 -1.039 - 2TET H26 76 3.469 3.706 -0.717 - 2TET H27 77 3.515 3.535 -0.543 - 2TET H28 78 3.948 3.342 -0.620 - 2TET H29 79 4.179 3.274 -0.622 - 2TET H30 80 4.356 3.455 -0.622 - 2TET H31 81 4.061 3.757 -0.634 - 2TET H32 82 4.427 3.684 -0.601 - 2TET H33 83 4.204 3.832 -0.466 - 2TET H34 84 4.328 3.730 -0.835 - 2TET H35 85 4.417 3.857 -0.750 - 2TET H36 86 4.235 3.861 -0.760 - 2TET H37 87 3.648 3.284 -0.556 - 2TET H38 88 3.661 3.135 -0.367 - 3TET C45 89 4.397 3.903 -0.455 - 3TET O5 90 4.514 3.903 -0.488 - 3TET C46 91 4.369 3.996 -0.339 - 3TET C47 92 4.249 3.986 -0.270 - 3TET C48 93 4.225 4.067 -0.157 - 3TET C49 94 4.314 4.159 -0.106 - 3TET C50 95 4.298 4.223 0.026 - 3TET C51 96 4.283 4.142 0.141 - 3TET C52 97 4.265 4.203 0.265 - 3TET C53 98 4.258 4.342 0.277 - 3TET O6 99 4.241 4.391 0.405 - 3TET C54 100 4.175 4.514 0.418 - 3TET C55 101 4.260 4.421 0.159 - 3TET C56 102 4.282 4.358 0.034 - 3TET C57 103 4.290 3.986 0.142 - 3TET C58 104 4.399 3.918 0.086 - 3TET C59 105 4.396 3.779 0.071 - 3TET C60 106 4.291 3.701 0.125 - 3TET C61 107 4.185 3.766 0.194 - 3TET C62 108 4.186 3.907 0.199 - 3TET C63 109 4.062 3.692 0.243 - 3TET N3 110 3.946 3.732 0.167 - 3TET C64 111 4.039 3.723 0.386 - 3TET C65 112 4.430 4.172 -0.176 - 3TET C66 113 4.454 4.094 -0.293 - 3TET H39 114 4.174 3.914 -0.299 - 3TET H40 115 4.136 4.051 -0.099 - 3TET H41 116 4.260 4.147 0.358 - 3TET H42 117 4.085 4.523 0.356 - 3TET H43 118 4.237 4.600 0.396 - 3TET H44 119 4.145 4.518 0.523 - 3TET H45 120 4.240 4.527 0.154 - 3TET H46 121 4.291 4.424 -0.051 - 3TET H47 122 4.479 3.966 0.031 - 3TET H48 123 4.474 3.733 0.010 - 3TET H49 124 4.286 3.594 0.111 - 3TET H50 125 4.109 3.968 0.245 - 3TET H51 126 4.082 3.584 0.237 - 3TET H52 127 3.903 3.820 0.196 - 3TET H53 128 3.967 3.647 0.417 - 3TET H54 129 4.014 3.827 0.404 - 3TET H55 130 4.131 3.710 0.444 - 3TET H56 131 4.505 4.241 -0.136 - 3TET H57 132 4.552 4.096 -0.341 - 4TET C67 133 3.866 3.658 0.086 - 4TET O7 134 3.893 3.539 0.072 - 4TET C68 135 3.761 3.713 0.005 - 4TET C69 136 3.658 3.629 -0.038 - 4TET C70 137 3.555 3.679 -0.118 - 4TET C71 138 3.551 3.813 -0.152 - 4TET C72 139 3.440 3.862 -0.242 - 4TET C73 140 3.364 3.980 -0.236 - 4TET C74 141 3.279 4.020 -0.335 - 4TET C75 142 3.255 3.943 -0.447 - 4TET O8 143 3.165 3.992 -0.545 - 4TET C76 144 3.131 3.909 -0.656 - 4TET C77 145 3.322 3.819 -0.452 - 4TET C78 146 3.410 3.779 -0.352 - 4TET C79 147 3.387 4.073 -0.122 - 4TET C80 148 3.395 4.214 -0.139 - 4TET C81 149 3.410 4.303 -0.033 - 4TET C82 150 3.431 4.250 0.097 - 4TET C83 151 3.429 4.109 0.117 - 4TET C84 152 3.397 4.022 0.012 - 4TET C85 153 3.443 4.059 0.261 - 4TET N4 154 3.575 3.986 0.256 - 4TET C86 155 3.340 3.959 0.317 - 4TET C87 156 3.654 3.899 -0.108 - 4TET C88 157 3.752 3.847 -0.028 - 4TET H58 158 3.663 3.522 -0.018 - 4TET H59 159 3.470 3.617 -0.147 - 4TET H60 160 3.221 4.111 -0.322 - 4TET H61 161 3.218 3.868 -0.709 - 4TET H62 162 3.087 3.972 -0.734 - 4TET H63 163 3.072 3.826 -0.619 - 4TET H64 164 3.304 3.753 -0.537 - 4TET H65 165 3.470 3.691 -0.370 - 4TET H66 166 3.380 4.255 -0.239 - 4TET H67 167 3.398 4.411 -0.040 - 4TET H68 168 3.451 4.319 0.178 - 4TET H69 169 3.376 3.919 0.037 - 4TET H70 170 3.451 4.138 0.336 - 4TET H71 171 3.575 3.897 0.207 - 4TET H72 172 3.332 3.865 0.260 - 4TET H73 173 3.241 4.005 0.324 - 4TET H74 174 3.373 3.925 0.417 - 4TET H75 175 3.649 4.001 -0.144 - 4TET H76 176 3.828 3.915 0.009 - 5CAP C89 177 4.474 2.884 0.811 - 5CAP O9 178 4.360 2.852 0.725 - 5CAP H77 179 4.450 2.967 0.877 - 5CAP H78 180 4.554 2.925 0.749 - 5CAP H79 181 4.510 2.798 0.869 - 6CAP C90 182 3.820 3.995 0.589 - 6CAP C91 183 3.806 4.126 0.507 - 6CAP C92 184 3.945 4.173 0.451 - 6CAP C93 185 3.761 4.238 0.606 - 6CAP O10 186 3.697 4.122 0.405 - 6CAP C94 187 3.693 4.019 0.320 - 6CAP O11 188 3.782 3.949 0.277 - 6CAP H80 189 3.719 3.961 0.614 - 6CAP H81 190 3.869 4.003 0.686 - 6CAP H82 191 3.865 3.913 0.533 - 6CAP H83 192 4.008 4.191 0.538 - 6CAP H84 193 3.928 4.265 0.394 - 6CAP H85 194 3.981 4.097 0.380 - 6CAP H86 195 3.738 4.332 0.554 - 6CAP H87 196 3.666 4.208 0.651 - 6CAP H88 197 3.840 4.256 0.681 - 4.32928 4.32928 4.32928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88000.0 - 197 - 1TET C1 1 3.962 2.477 -0.115 - 1TET O1 2 4.041 2.380 -0.117 - 1TET C2 3 4.015 2.600 -0.062 - 1TET C3 4 3.935 2.716 -0.060 - 1TET C4 5 3.986 2.839 -0.005 - 1TET C5 6 4.113 2.837 0.062 - 1TET C6 7 4.167 2.959 0.126 - 1TET C7 8 4.097 3.046 0.211 - 1TET C8 9 4.160 3.162 0.261 - 1TET C9 10 4.296 3.180 0.245 - 1TET O2 11 4.345 3.289 0.314 - 1TET C10 12 4.488 3.307 0.321 - 1TET C11 13 4.372 3.089 0.167 - 1TET C12 14 4.307 2.980 0.116 - 1TET C13 15 3.957 3.028 0.252 - 1TET C14 16 3.911 2.897 0.289 - 1TET C15 17 3.776 2.877 0.328 - 1TET C16 18 3.692 2.980 0.325 - 1TET C17 19 3.728 3.109 0.287 - 1TET C18 20 3.866 3.134 0.265 - 1TET C19 21 3.623 3.215 0.285 - 1TET N1 22 3.632 3.290 0.158 - 1TET C20 23 3.649 3.308 0.409 - 1TET C21 24 4.194 2.718 0.065 - 1TET C22 25 4.140 2.603 0.002 - 1TET H1 26 3.836 2.724 -0.103 - 1TET H2 27 3.923 2.927 -0.015 - 1TET H3 28 4.109 3.225 0.333 - 1TET H4 29 4.527 3.323 0.221 - 1TET H5 30 4.541 3.218 0.360 - 1TET H6 31 4.520 3.392 0.383 - 1TET H7 32 4.478 3.108 0.161 - 1TET H8 33 4.363 2.904 0.063 - 1TET H9 34 3.979 2.814 0.268 - 1TET H10 35 3.748 2.775 0.356 - 1TET H11 36 3.586 2.966 0.347 - 1TET H12 37 3.902 3.236 0.248 - 1TET H13 38 3.522 3.175 0.293 - 1TET H14 39 3.718 3.342 0.135 - 1TET H15 40 3.573 3.386 0.420 - 1TET H16 41 3.745 3.358 0.398 - 1TET H17 42 3.656 3.248 0.500 - 1TET H18 43 4.285 2.720 0.122 - 1TET H19 44 4.201 2.513 0.012 - 2TET C23 45 3.533 3.291 0.064 - 2TET O3 46 3.427 3.228 0.093 - 2TET C24 47 3.556 3.341 -0.072 - 2TET C25 48 3.676 3.412 -0.107 - 2TET C26 49 3.693 3.469 -0.231 - 2TET C27 50 3.586 3.454 -0.327 - 2TET C28 51 3.591 3.505 -0.471 - 2TET C29 52 3.716 3.500 -0.551 - 2TET C30 53 3.712 3.538 -0.686 - 2TET C31 54 3.597 3.589 -0.751 - 2TET O4 55 3.607 3.621 -0.879 - 2TET C32 56 3.503 3.701 -0.936 - 2TET C33 57 3.473 3.588 -0.673 - 2TET C34 58 3.475 3.550 -0.539 - 2TET C35 59 3.839 3.436 -0.508 - 2TET C36 60 3.844 3.295 -0.480 - 2TET C37 61 3.965 3.220 -0.472 - 2TET C38 62 4.083 3.286 -0.490 - 2TET C39 63 4.085 3.423 -0.521 - 2TET C40 64 3.962 3.494 -0.528 - 2TET C41 65 4.220 3.490 -0.555 - 2TET N2 66 4.243 3.585 -0.456 - 2TET C42 67 4.216 3.551 -0.694 - 2TET C43 68 3.478 3.376 -0.290 - 2TET C44 69 3.460 3.319 -0.169 - 2TET H20 70 3.762 3.418 -0.041 - 2TET H21 71 3.785 3.518 -0.260 - 2TET H22 72 3.802 3.533 -0.744 - 2TET H23 73 3.474 3.787 -0.877 - 2TET H24 74 3.410 3.645 -0.950 - 2TET H25 75 3.538 3.731 -1.036 - 2TET H26 76 3.379 3.620 -0.716 - 2TET H27 77 3.381 3.555 -0.487 - 2TET H28 78 3.750 3.244 -0.465 - 2TET H29 79 3.951 3.112 -0.461 - 2TET H30 80 4.178 3.233 -0.481 - 2TET H31 81 3.966 3.598 -0.560 - 2TET H32 82 4.301 3.417 -0.554 - 2TET H33 83 4.162 3.612 -0.401 - 2TET H34 84 4.318 3.562 -0.733 - 2TET H35 85 4.164 3.647 -0.691 - 2TET H36 86 4.156 3.489 -0.760 - 2TET H37 87 3.407 3.350 -0.369 - 2TET H38 88 3.371 3.264 -0.142 - 3TET C45 89 4.359 3.652 -0.428 - 3TET O5 90 4.456 3.643 -0.504 - 3TET C46 91 4.368 3.750 -0.318 - 3TET C47 92 4.260 3.778 -0.238 - 3TET C48 93 4.266 3.858 -0.119 - 3TET C49 94 4.380 3.928 -0.098 - 3TET C50 95 4.385 4.025 0.013 - 3TET C51 96 4.342 3.997 0.149 - 3TET C52 97 4.338 4.106 0.245 - 3TET C53 98 4.365 4.237 0.209 - 3TET O6 99 4.359 4.331 0.311 - 3TET C54 100 4.361 4.468 0.280 - 3TET C55 101 4.408 4.261 0.082 - 3TET C56 102 4.420 4.158 -0.011 - 3TET C57 103 4.320 3.853 0.192 - 3TET C58 104 4.401 3.749 0.143 - 3TET C59 105 4.366 3.617 0.175 - 3TET C60 106 4.248 3.590 0.242 - 3TET C61 107 4.168 3.689 0.293 - 3TET C62 108 4.210 3.825 0.273 - 3TET C63 109 4.034 3.660 0.364 - 3TET N3 110 3.932 3.714 0.278 - 3TET C64 111 4.019 3.733 0.504 - 3TET C65 112 4.491 3.910 -0.182 - 3TET C66 113 4.484 3.823 -0.290 - 3TET H39 114 4.165 3.734 -0.265 - 3TET H40 115 4.188 3.865 -0.045 - 3TET H41 116 4.313 4.094 0.351 - 3TET H42 117 4.462 4.500 0.251 - 3TET H43 118 4.338 4.527 0.370 - 3TET H44 119 4.285 4.499 0.208 - 3TET H45 120 4.441 4.360 0.052 - 3TET H46 121 4.468 4.181 -0.106 - 3TET H47 122 4.491 3.772 0.087 - 3TET H48 123 4.435 3.536 0.155 - 3TET H49 124 4.220 3.485 0.254 - 3TET H50 125 4.137 3.896 0.309 - 3TET H51 126 4.034 3.552 0.378 - 3TET H52 127 3.952 3.810 0.250 - 3TET H53 128 3.919 3.718 0.545 - 3TET H54 129 4.027 3.840 0.486 - 3TET H55 130 4.095 3.697 0.573 - 3TET H56 131 4.581 3.965 -0.159 - 3TET H57 132 4.573 3.806 -0.349 - 4TET C67 133 3.852 3.636 0.197 - 4TET O7 134 3.854 3.514 0.216 - 4TET C68 135 3.764 3.702 0.094 - 4TET C69 136 3.624 3.670 0.098 - 4TET C70 137 3.537 3.719 0.000 - 4TET C71 138 3.588 3.818 -0.095 - 4TET C72 139 3.504 3.884 -0.193 - 4TET C73 140 3.487 4.020 -0.206 - 4TET C74 141 3.397 4.066 -0.306 - 4TET C75 142 3.326 3.981 -0.389 - 4TET O8 143 3.230 4.033 -0.465 - 4TET C76 144 3.203 3.975 -0.593 - 4TET C77 145 3.345 3.843 -0.374 - 4TET C78 146 3.436 3.796 -0.280 - 4TET C79 147 3.536 4.116 -0.108 - 4TET C80 148 3.584 4.248 -0.153 - 4TET C81 149 3.623 4.350 -0.063 - 4TET C82 150 3.614 4.315 0.076 - 4TET C83 151 3.562 4.191 0.122 - 4TET C84 152 3.524 4.095 0.029 - 4TET C85 153 3.544 4.172 0.271 - 4TET N4 154 3.648 4.079 0.312 - 4TET C86 155 3.402 4.135 0.310 - 4TET C87 156 3.722 3.855 -0.086 - 4TET C88 157 3.806 3.797 0.006 - 4TET H58 158 3.598 3.594 0.172 - 4TET H59 159 3.431 3.698 -0.005 - 4TET H60 160 3.378 4.173 -0.316 - 4TET H61 161 3.288 3.925 -0.643 - 4TET H62 162 3.172 4.050 -0.666 - 4TET H63 163 3.120 3.904 -0.580 - 4TET H64 164 3.301 3.779 -0.449 - 4TET H65 165 3.457 3.689 -0.276 - 4TET H66 166 3.589 4.267 -0.260 - 4TET H67 167 3.666 4.443 -0.098 - 4TET H68 168 3.652 4.391 0.144 - 4TET H69 169 3.473 4.007 0.069 - 4TET H70 170 3.562 4.268 0.319 - 4TET H71 171 3.628 3.982 0.287 - 4TET H72 172 3.392 4.027 0.308 - 4TET H73 173 3.328 4.185 0.246 - 4TET H74 174 3.371 4.162 0.412 - 4TET H75 175 3.754 3.928 -0.161 - 4TET H76 176 3.909 3.829 0.016 - 5CAP C89 177 3.800 2.358 -0.241 - 5CAP O9 178 3.838 2.479 -0.175 - 5CAP H77 179 3.870 2.336 -0.323 - 5CAP H78 180 3.704 2.377 -0.292 - 5CAP H79 181 3.789 2.276 -0.169 - 6CAP C90 182 3.908 4.173 0.617 - 6CAP C91 183 3.914 4.260 0.492 - 6CAP C92 184 4.054 4.236 0.419 - 6CAP C93 185 3.905 4.405 0.532 - 6CAP O10 186 3.797 4.238 0.408 - 6CAP C94 187 3.770 4.112 0.362 - 6CAP O11 188 3.852 4.020 0.352 - 6CAP H80 189 3.972 4.225 0.689 - 6CAP H81 190 3.949 4.073 0.604 - 6CAP H82 191 3.807 4.168 0.659 - 6CAP H83 192 4.131 4.287 0.479 - 6CAP H84 193 4.061 4.279 0.318 - 6CAP H85 194 4.082 4.130 0.417 - 6CAP H86 195 3.834 4.419 0.615 - 6CAP H87 196 4.004 4.443 0.558 - 6CAP H88 197 3.862 4.465 0.451 - 4.31626 4.31626 4.31626 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88600.0 - 197 - 1TET C1 1 4.375 2.841 -0.188 - 1TET O1 2 4.456 2.749 -0.181 - 1TET C2 3 4.340 2.908 -0.061 - 1TET C3 4 4.255 3.022 -0.064 - 1TET C4 5 4.224 3.093 0.056 - 1TET C5 6 4.263 3.042 0.179 - 1TET C6 7 4.212 3.110 0.300 - 1TET C7 8 4.079 3.126 0.334 - 1TET C8 9 4.046 3.198 0.448 - 1TET C9 10 4.140 3.261 0.538 - 1TET O2 11 4.086 3.325 0.650 - 1TET C10 12 4.170 3.432 0.706 - 1TET C11 13 4.276 3.243 0.502 - 1TET C12 14 4.311 3.166 0.391 - 1TET C13 15 3.964 3.047 0.268 - 1TET C14 16 3.976 2.919 0.202 - 1TET C15 17 3.875 2.858 0.131 - 1TET C16 18 3.751 2.925 0.123 - 1TET C17 19 3.736 3.048 0.179 - 1TET C18 20 3.843 3.107 0.247 - 1TET C19 21 3.601 3.108 0.172 - 1TET N1 22 3.581 3.188 0.053 - 1TET C20 23 3.558 3.197 0.284 - 1TET C21 24 4.351 2.932 0.187 - 1TET C22 25 4.392 2.865 0.064 - 1TET H1 26 4.215 3.062 -0.157 - 1TET H2 27 4.154 3.176 0.047 - 1TET H3 28 3.941 3.211 0.477 - 1TET H4 29 4.209 3.396 0.802 - 1TET H5 30 4.102 3.516 0.721 - 1TET H6 31 4.242 3.468 0.632 - 1TET H7 32 4.350 3.298 0.559 - 1TET H8 33 4.416 3.151 0.365 - 1TET H9 34 4.073 2.870 0.213 - 1TET H10 35 3.897 2.764 0.081 - 1TET H11 36 3.668 2.873 0.079 - 1TET H12 37 3.826 3.210 0.277 - 1TET H13 38 3.528 3.026 0.172 - 1TET H14 39 3.623 3.281 0.054 - 1TET H15 40 3.455 3.230 0.269 - 1TET H16 41 3.619 3.286 0.302 - 1TET H17 42 3.561 3.124 0.365 - 1TET H18 43 4.397 2.897 0.277 - 1TET H19 44 4.456 2.777 0.069 - 2TET C23 45 3.523 3.152 -0.067 - 2TET O3 46 3.453 3.050 -0.063 - 2TET C24 47 3.533 3.229 -0.187 - 2TET C25 48 3.608 3.350 -0.202 - 2TET C26 49 3.601 3.429 -0.314 - 2TET C27 50 3.527 3.386 -0.426 - 2TET C28 51 3.534 3.467 -0.553 - 2TET C29 52 3.652 3.505 -0.624 - 2TET C30 53 3.645 3.585 -0.740 - 2TET C31 54 3.520 3.627 -0.793 - 2TET O4 55 3.518 3.710 -0.905 - 2TET C32 56 3.392 3.739 -0.971 - 2TET C33 57 3.408 3.590 -0.725 - 2TET C34 58 3.415 3.518 -0.608 - 2TET C35 59 3.788 3.467 -0.582 - 2TET C36 60 3.813 3.338 -0.530 - 2TET C37 61 3.943 3.302 -0.484 - 2TET C38 62 4.043 3.399 -0.485 - 2TET C39 63 4.024 3.523 -0.542 - 2TET C40 64 3.896 3.558 -0.585 - 2TET C41 65 4.144 3.614 -0.563 - 2TET N2 66 4.166 3.693 -0.440 - 2TET C42 67 4.136 3.716 -0.681 - 2TET C43 68 3.457 3.268 -0.417 - 2TET C44 69 3.453 3.193 -0.301 - 2TET H20 70 3.679 3.376 -0.124 - 2TET H21 71 3.664 3.516 -0.324 - 2TET H22 72 3.733 3.624 -0.790 - 2TET H23 73 3.407 3.813 -1.049 - 2TET H24 74 3.314 3.781 -0.906 - 2TET H25 75 3.350 3.650 -1.020 - 2TET H26 76 3.308 3.620 -0.756 - 2TET H27 77 3.329 3.492 -0.547 - 2TET H28 78 3.737 3.264 -0.508 - 2TET H29 79 3.959 3.206 -0.437 - 2TET H30 80 4.141 3.384 -0.439 - 2TET H31 81 3.879 3.662 -0.614 - 2TET H32 82 4.235 3.555 -0.582 - 2TET H33 83 4.099 3.673 -0.365 - 2TET H34 84 4.076 3.678 -0.764 - 2TET H35 85 4.234 3.731 -0.726 - 2TET H36 86 4.092 3.810 -0.644 - 2TET H37 87 3.403 3.244 -0.508 - 2TET H38 88 3.392 3.103 -0.302 - 3TET C45 89 4.280 3.769 -0.408 - 3TET O5 90 4.349 3.797 -0.502 - 3TET C46 91 4.296 3.826 -0.272 - 3TET C47 92 4.188 3.816 -0.183 - 3TET C48 93 4.203 3.856 -0.052 - 3TET C49 94 4.327 3.902 -0.007 - 3TET C50 95 4.343 3.943 0.138 - 3TET C51 96 4.299 3.861 0.240 - 3TET C52 97 4.317 3.903 0.375 - 3TET C53 98 4.379 4.022 0.411 - 3TET O6 99 4.398 4.030 0.545 - 3TET C54 100 4.430 4.161 0.590 - 3TET C55 101 4.422 4.106 0.311 - 3TET C56 102 4.404 4.070 0.169 - 3TET C57 103 4.255 3.722 0.225 - 3TET C58 104 4.337 3.624 0.174 - 3TET C59 105 4.299 3.491 0.170 - 3TET C60 106 4.171 3.458 0.215 - 3TET C61 107 4.084 3.554 0.262 - 3TET C62 108 4.129 3.689 0.268 - 3TET C63 109 3.944 3.521 0.302 - 3TET N3 110 3.850 3.600 0.227 - 3TET C64 111 3.921 3.549 0.454 - 3TET C65 112 4.426 3.914 -0.100 - 3TET C66 113 4.414 3.875 -0.233 - 3TET H39 114 4.085 3.791 -0.208 - 3TET H40 115 4.120 3.862 0.018 - 3TET H41 116 4.280 3.831 0.448 - 3TET H42 117 4.357 4.230 0.544 - 3TET H43 118 4.531 4.192 0.558 - 3TET H44 119 4.423 4.171 0.698 - 3TET H45 120 4.460 4.206 0.324 - 3TET H46 121 4.432 4.143 0.093 - 3TET H47 122 4.436 3.648 0.136 - 3TET H48 123 4.373 3.417 0.145 - 3TET H49 124 4.148 3.353 0.221 - 3TET H50 125 4.072 3.772 0.304 - 3TET H51 126 3.912 3.416 0.295 - 3TET H52 127 3.848 3.700 0.247 - 3TET H53 128 3.940 3.653 0.484 - 3TET H54 129 3.988 3.486 0.511 - 3TET H55 130 3.817 3.521 0.475 - 3TET H56 131 4.526 3.945 -0.070 - 3TET H57 132 4.499 3.865 -0.300 - 4TET C67 133 3.766 3.554 0.129 - 4TET O7 134 3.755 3.431 0.118 - 4TET C68 135 3.685 3.648 0.042 - 4TET C69 136 3.566 3.603 -0.026 - 4TET C70 137 3.498 3.691 -0.116 - 4TET C71 138 3.563 3.807 -0.163 - 4TET C72 139 3.501 3.894 -0.272 - 4TET C73 140 3.494 4.038 -0.263 - 4TET C74 141 3.437 4.102 -0.367 - 4TET C75 142 3.407 4.039 -0.486 - 4TET O8 143 3.354 4.099 -0.601 - 4TET C76 144 3.417 4.220 -0.641 - 4TET C77 145 3.423 3.902 -0.498 - 4TET C78 146 3.459 3.826 -0.387 - 4TET C79 147 3.541 4.120 -0.149 - 4TET C80 148 3.601 4.243 -0.166 - 4TET C81 149 3.636 4.318 -0.058 - 4TET C82 150 3.624 4.275 0.075 - 4TET C83 151 3.569 4.153 0.100 - 4TET C84 152 3.527 4.077 -0.015 - 4TET C85 153 3.557 4.101 0.241 - 4TET N4 154 3.656 3.990 0.249 - 4TET C86 155 3.420 4.052 0.276 - 4TET C87 156 3.687 3.842 -0.108 - 4TET C88 157 3.740 3.767 -0.001 - 4TET H58 158 3.520 3.509 -0.002 - 4TET H59 159 3.407 3.655 -0.162 - 4TET H60 160 3.421 4.208 -0.351 - 4TET H61 161 3.372 4.299 -0.579 - 4TET H62 162 3.389 4.244 -0.743 - 4TET H63 163 3.525 4.213 -0.624 - 4TET H64 164 3.405 3.854 -0.595 - 4TET H65 165 3.463 3.718 -0.385 - 4TET H66 166 3.610 4.284 -0.266 - 4TET H67 167 3.667 4.419 -0.084 - 4TET H68 168 3.653 4.343 0.155 - 4TET H69 169 3.492 3.977 0.006 - 4TET H70 170 3.582 4.178 0.313 - 4TET H71 171 3.663 3.935 0.162 - 4TET H72 172 3.358 4.139 0.298 - 4TET H73 173 3.427 3.982 0.360 - 4TET H74 174 3.369 3.999 0.196 - 4TET H75 175 3.744 3.927 -0.144 - 4TET H76 176 3.834 3.802 0.039 - 5CAP C89 177 4.345 2.804 -0.417 - 5CAP O9 178 4.307 2.876 -0.301 - 5CAP H77 179 4.310 2.702 -0.395 - 5CAP H78 180 4.452 2.799 -0.441 - 5CAP H79 181 4.287 2.835 -0.504 - 6CAP C90 182 3.948 3.993 0.572 - 6CAP C91 183 3.917 4.111 0.478 - 6CAP C92 184 4.029 4.136 0.377 - 6CAP C93 185 3.911 4.230 0.575 - 6CAP O10 186 3.790 4.096 0.411 - 6CAP C94 187 3.774 3.994 0.320 - 6CAP O11 188 3.838 3.896 0.300 - 6CAP H80 189 4.026 4.025 0.643 - 6CAP H81 190 3.993 3.911 0.515 - 6CAP H82 191 3.858 3.965 0.626 - 6CAP H83 192 4.059 4.056 0.309 - 6CAP H84 193 4.122 4.154 0.433 - 6CAP H85 194 4.003 4.220 0.314 - 6CAP H86 195 3.871 4.322 0.533 - 6CAP H87 196 3.841 4.203 0.654 - 6CAP H88 197 4.012 4.246 0.612 - 4.33778 4.33778 4.33778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 89200.0 - 197 - 1TET C1 1 4.191 2.567 -0.144 - 1TET O1 2 4.287 2.492 -0.141 - 1TET C2 3 4.187 2.678 -0.045 - 1TET C3 4 4.107 2.792 -0.063 - 1TET C4 5 4.104 2.903 0.030 - 1TET C5 6 4.174 2.892 0.151 - 1TET C6 7 4.179 3.007 0.247 - 1TET C7 8 4.072 3.062 0.316 - 1TET C8 9 4.100 3.168 0.403 - 1TET C9 10 4.224 3.218 0.437 - 1TET O2 11 4.222 3.323 0.517 - 1TET C10 12 4.349 3.369 0.563 - 1TET C11 13 4.331 3.166 0.363 - 1TET C12 14 4.306 3.065 0.270 - 1TET C13 15 3.932 3.008 0.291 - 1TET C14 16 3.896 2.873 0.319 - 1TET C15 17 3.762 2.832 0.315 - 1TET C16 18 3.664 2.925 0.280 - 1TET C17 19 3.695 3.057 0.240 - 1TET C18 20 3.832 3.101 0.244 - 1TET C19 21 3.584 3.152 0.191 - 1TET N1 22 3.606 3.207 0.059 - 1TET C20 23 3.571 3.265 0.290 - 1TET C21 24 4.259 2.784 0.172 - 1TET C22 25 4.272 2.680 0.077 - 1TET H1 26 4.035 2.799 -0.145 - 1TET H2 27 4.048 2.991 0.003 - 1TET H3 28 4.018 3.208 0.462 - 1TET H4 29 4.404 3.292 0.620 - 1TET H5 30 4.342 3.455 0.631 - 1TET H6 31 4.408 3.409 0.480 - 1TET H7 32 4.428 3.215 0.374 - 1TET H8 33 4.390 3.027 0.213 - 1TET H9 34 3.973 2.800 0.339 - 1TET H10 35 3.724 2.731 0.328 - 1TET H11 36 3.563 2.883 0.277 - 1TET H12 37 3.869 3.202 0.232 - 1TET H13 38 3.487 3.103 0.187 - 1TET H14 39 3.675 3.281 0.047 - 1TET H15 40 3.501 3.338 0.250 - 1TET H16 41 3.663 3.317 0.317 - 1TET H17 42 3.518 3.231 0.380 - 1TET H18 43 4.323 2.787 0.259 - 1TET H19 44 4.344 2.599 0.094 - 2TET C23 45 3.534 3.181 -0.056 - 2TET O3 46 3.453 3.094 -0.055 - 2TET C24 47 3.549 3.267 -0.173 - 2TET C25 48 3.646 3.359 -0.196 - 2TET C26 49 3.651 3.445 -0.302 - 2TET C27 50 3.563 3.423 -0.407 - 2TET C28 51 3.567 3.495 -0.538 - 2TET C29 52 3.683 3.512 -0.615 - 2TET C30 53 3.672 3.585 -0.733 - 2TET C31 54 3.548 3.637 -0.783 - 2TET O4 55 3.561 3.710 -0.898 - 2TET C32 56 3.464 3.812 -0.921 - 2TET C33 57 3.433 3.612 -0.710 - 2TET C34 58 3.443 3.542 -0.589 - 2TET C35 59 3.811 3.449 -0.579 - 2TET C36 60 3.816 3.315 -0.540 - 2TET C37 61 3.939 3.252 -0.514 - 2TET C38 62 4.058 3.327 -0.526 - 2TET C39 63 4.056 3.465 -0.559 - 2TET C40 64 3.930 3.519 -0.590 - 2TET C41 65 4.190 3.544 -0.566 - 2TET N2 66 4.205 3.615 -0.442 - 2TET C42 67 4.184 3.649 -0.679 - 2TET C43 68 3.478 3.315 -0.401 - 2TET C44 69 3.465 3.237 -0.287 - 2TET H20 70 3.724 3.364 -0.121 - 2TET H21 71 3.725 3.524 -0.311 - 2TET H22 72 3.761 3.620 -0.784 - 2TET H23 73 3.369 3.766 -0.952 - 2TET H24 74 3.494 3.877 -1.003 - 2TET H25 75 3.458 3.866 -0.827 - 2TET H26 76 3.338 3.635 -0.758 - 2TET H27 77 3.354 3.515 -0.533 - 2TET H28 78 3.724 3.258 -0.530 - 2TET H29 79 3.944 3.146 -0.489 - 2TET H30 80 4.151 3.274 -0.507 - 2TET H31 81 3.930 3.620 -0.630 - 2TET H32 82 4.280 3.482 -0.566 - 2TET H33 83 4.127 3.618 -0.376 - 2TET H34 84 4.280 3.673 -0.727 - 2TET H35 85 4.128 3.737 -0.648 - 2TET H36 86 4.129 3.604 -0.763 - 2TET H37 87 3.413 3.286 -0.482 - 2TET H38 88 3.391 3.158 -0.280 - 3TET C45 89 4.317 3.695 -0.415 - 3TET O5 90 4.416 3.692 -0.489 - 3TET C46 91 4.328 3.776 -0.298 - 3TET C47 92 4.213 3.798 -0.217 - 3TET C48 93 4.219 3.873 -0.099 - 3TET C49 94 4.341 3.931 -0.058 - 3TET C50 95 4.355 4.003 0.066 - 3TET C51 96 4.321 3.947 0.190 - 3TET C52 97 4.320 4.025 0.304 - 3TET C53 98 4.360 4.156 0.298 - 3TET O6 99 4.355 4.226 0.414 - 3TET C54 100 4.359 4.371 0.417 - 3TET C55 101 4.409 4.211 0.177 - 3TET C56 102 4.399 4.133 0.064 - 3TET C57 103 4.294 3.807 0.202 - 3TET C58 104 4.386 3.704 0.169 - 3TET C59 105 4.352 3.572 0.197 - 3TET C60 106 4.228 3.545 0.247 - 3TET C61 107 4.137 3.647 0.289 - 3TET C62 108 4.171 3.776 0.262 - 3TET C63 109 4.010 3.607 0.351 - 3TET N3 110 3.903 3.671 0.275 - 3TET C64 111 3.998 3.666 0.494 - 3TET C65 112 4.451 3.921 -0.143 - 3TET C66 113 4.447 3.838 -0.256 - 3TET H39 114 4.120 3.755 -0.254 - 3TET H40 115 4.128 3.895 -0.044 - 3TET H41 116 4.303 3.984 0.404 - 3TET H42 117 4.316 4.412 0.509 - 3TET H43 118 4.299 4.419 0.339 - 3TET H44 119 4.461 4.410 0.405 - 3TET H45 120 4.441 4.312 0.152 - 3TET H46 121 4.445 4.171 -0.027 - 3TET H47 122 4.480 3.739 0.128 - 3TET H48 123 4.427 3.494 0.187 - 3TET H49 124 4.208 3.440 0.269 - 3TET H50 125 4.109 3.860 0.291 - 3TET H51 126 3.998 3.498 0.360 - 3TET H52 127 3.905 3.773 0.273 - 3TET H53 128 4.077 3.627 0.559 - 3TET H54 129 3.903 3.636 0.539 - 3TET H55 130 4.003 3.774 0.495 - 3TET H56 131 4.545 3.974 -0.129 - 3TET H57 132 4.535 3.840 -0.320 - 4TET C67 133 3.831 3.604 0.176 - 4TET O7 134 3.832 3.481 0.161 - 4TET C68 135 3.748 3.682 0.084 - 4TET C69 136 3.631 3.631 0.028 - 4TET C70 137 3.559 3.707 -0.061 - 4TET C71 138 3.597 3.841 -0.094 - 4TET C72 139 3.520 3.910 -0.199 - 4TET C73 140 3.502 4.050 -0.192 - 4TET C74 141 3.447 4.119 -0.303 - 4TET C75 142 3.398 4.051 -0.416 - 4TET O8 143 3.339 4.124 -0.518 - 4TET C76 144 3.243 4.050 -0.605 - 4TET C77 145 3.414 3.908 -0.417 - 4TET C78 146 3.474 3.841 -0.309 - 4TET C79 147 3.543 4.130 -0.076 - 4TET C80 148 3.615 4.245 -0.094 - 4TET C81 149 3.652 4.320 0.013 - 4TET C82 150 3.623 4.284 0.142 - 4TET C83 151 3.556 4.166 0.166 - 4TET C84 152 3.505 4.094 0.055 - 4TET C85 153 3.532 4.114 0.308 - 4TET N4 154 3.638 4.010 0.322 - 4TET C86 155 3.391 4.063 0.333 - 4TET C87 156 3.721 3.886 -0.042 - 4TET C88 157 3.795 3.810 0.040 - 4TET H58 158 3.592 3.535 0.061 - 4TET H59 159 3.465 3.672 -0.103 - 4TET H60 160 3.432 4.227 -0.305 - 4TET H61 161 3.172 3.993 -0.546 - 4TET H62 162 3.296 3.986 -0.676 - 4TET H63 163 3.189 4.122 -0.667 - 4TET H64 164 3.388 3.846 -0.503 - 4TET H65 165 3.478 3.733 -0.306 - 4TET H66 166 3.650 4.269 -0.194 - 4TET H67 167 3.709 4.412 0.001 - 4TET H68 168 3.660 4.345 0.223 - 4TET H69 169 3.448 4.005 0.080 - 4TET H70 170 3.549 4.198 0.376 - 4TET H71 171 3.623 3.924 0.268 - 4TET H72 172 3.382 4.053 0.442 - 4TET H73 173 3.370 3.964 0.291 - 4TET H74 174 3.327 4.140 0.291 - 4TET H75 175 3.757 3.984 -0.072 - 4TET H76 176 3.893 3.838 0.080 - 5CAP C89 177 4.069 2.437 -0.315 - 5CAP O9 178 4.093 2.557 -0.240 - 5CAP H77 179 4.158 2.403 -0.369 - 5CAP H78 180 3.987 2.452 -0.385 - 5CAP H79 181 4.043 2.360 -0.242 - 6CAP C90 182 4.012 4.145 0.508 - 6CAP C91 183 3.928 4.220 0.398 - 6CAP C92 184 3.999 4.215 0.260 - 6CAP C93 185 3.916 4.371 0.435 - 6CAP O10 186 3.795 4.171 0.394 - 6CAP C94 187 3.767 4.044 0.338 - 6CAP O11 188 3.852 3.968 0.295 - 6CAP H80 189 3.962 4.158 0.605 - 6CAP H81 190 4.113 4.184 0.517 - 6CAP H82 191 4.014 4.040 0.476 - 6CAP H83 192 4.036 4.115 0.236 - 6CAP H84 193 4.082 4.286 0.250 - 6CAP H85 194 3.927 4.249 0.185 - 6CAP H86 195 3.857 4.433 0.368 - 6CAP H87 196 3.864 4.384 0.531 - 6CAP H88 197 4.012 4.424 0.432 - 4.34817 4.34817 4.34817 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90400.0 - 197 - 1TET C1 1 4.216 2.592 -0.131 - 1TET O1 2 4.296 2.499 -0.108 - 1TET C2 3 4.211 2.703 -0.032 - 1TET C3 4 4.118 2.806 -0.044 - 1TET C4 5 4.106 2.909 0.051 - 1TET C5 6 4.194 2.918 0.170 - 1TET C6 7 4.191 3.029 0.263 - 1TET C7 8 4.073 3.088 0.319 - 1TET C8 9 4.088 3.190 0.413 - 1TET C9 10 4.214 3.244 0.444 - 1TET O2 11 4.231 3.352 0.524 - 1TET C10 12 4.168 3.343 0.649 - 1TET C11 13 4.327 3.193 0.373 - 1TET C12 14 4.312 3.078 0.297 - 1TET C13 15 3.937 3.046 0.288 - 1TET C14 16 3.904 2.910 0.304 - 1TET C15 17 3.773 2.866 0.285 - 1TET C16 18 3.672 2.960 0.264 - 1TET C17 19 3.700 3.096 0.238 - 1TET C18 20 3.833 3.139 0.260 - 1TET C19 21 3.585 3.200 0.207 - 1TET N1 22 3.602 3.276 0.086 - 1TET C20 23 3.575 3.304 0.323 - 1TET C21 24 4.285 2.809 0.179 - 1TET C22 25 4.291 2.702 0.083 - 1TET H1 26 4.056 2.799 -0.132 - 1TET H2 27 4.023 2.974 0.026 - 1TET H3 28 3.999 3.225 0.463 - 1TET H4 29 4.220 3.409 0.720 - 1TET H5 30 4.185 3.239 0.680 - 1TET H6 31 4.063 3.377 0.650 - 1TET H7 32 4.423 3.237 0.400 - 1TET H8 33 4.401 3.041 0.247 - 1TET H9 34 3.981 2.839 0.336 - 1TET H10 35 3.747 2.762 0.302 - 1TET H11 36 3.573 2.916 0.265 - 1TET H12 37 3.849 3.245 0.244 - 1TET H13 38 3.487 3.153 0.206 - 1TET H14 39 3.688 3.331 0.078 - 1TET H15 40 3.528 3.255 0.408 - 1TET H16 41 3.516 3.392 0.296 - 1TET H17 42 3.677 3.334 0.348 - 1TET H18 43 4.357 2.813 0.261 - 1TET H19 44 4.364 2.624 0.108 - 2TET C23 45 3.546 3.240 -0.037 - 2TET O3 46 3.464 3.153 -0.032 - 2TET C24 47 3.569 3.315 -0.167 - 2TET C25 48 3.676 3.401 -0.198 - 2TET C26 49 3.692 3.462 -0.320 - 2TET C27 50 3.589 3.447 -0.423 - 2TET C28 51 3.595 3.511 -0.553 - 2TET C29 52 3.719 3.527 -0.632 - 2TET C30 53 3.705 3.598 -0.751 - 2TET C31 54 3.586 3.655 -0.797 - 2TET O4 55 3.595 3.730 -0.906 - 2TET C32 56 3.492 3.825 -0.936 - 2TET C33 57 3.467 3.636 -0.722 - 2TET C34 58 3.478 3.573 -0.605 - 2TET C35 59 3.851 3.460 -0.605 - 2TET C36 60 3.857 3.323 -0.576 - 2TET C37 61 3.986 3.267 -0.554 - 2TET C38 62 4.099 3.340 -0.576 - 2TET C39 63 4.094 3.473 -0.606 - 2TET C40 64 3.967 3.535 -0.614 - 2TET C41 65 4.223 3.555 -0.620 - 2TET N2 66 4.236 3.644 -0.503 - 2TET C42 67 4.216 3.642 -0.746 - 2TET C43 68 3.481 3.365 -0.392 - 2TET C44 69 3.470 3.299 -0.275 - 2TET H20 70 3.753 3.421 -0.123 - 2TET H21 71 3.781 3.522 -0.333 - 2TET H22 72 3.797 3.596 -0.806 - 2TET H23 73 3.419 3.780 -1.004 - 2TET H24 74 3.536 3.910 -0.988 - 2TET H25 75 3.436 3.863 -0.849 - 2TET H26 76 3.368 3.665 -0.755 - 2TET H27 77 3.383 3.560 -0.551 - 2TET H28 78 3.766 3.265 -0.568 - 2TET H29 79 3.995 3.159 -0.545 - 2TET H30 80 4.194 3.288 -0.573 - 2TET H31 81 3.967 3.641 -0.641 - 2TET H32 82 4.312 3.493 -0.623 - 2TET H33 83 4.158 3.659 -0.438 - 2TET H34 84 4.179 3.581 -0.829 - 2TET H35 85 4.315 3.680 -0.775 - 2TET H36 86 4.148 3.727 -0.736 - 2TET H37 87 3.422 3.335 -0.479 - 2TET H38 88 3.391 3.227 -0.259 - 3TET C45 89 4.351 3.711 -0.465 - 3TET O5 90 4.453 3.697 -0.532 - 3TET C46 91 4.353 3.794 -0.342 - 3TET C47 92 4.251 3.784 -0.245 - 3TET C48 93 4.252 3.852 -0.122 - 3TET C49 94 4.355 3.936 -0.088 - 3TET C50 95 4.367 4.007 0.040 - 3TET C51 96 4.353 3.947 0.169 - 3TET C52 97 4.381 4.021 0.286 - 3TET C53 98 4.422 4.152 0.280 - 3TET O6 99 4.447 4.211 0.398 - 3TET C54 100 4.465 4.357 0.396 - 3TET C55 101 4.436 4.207 0.152 - 3TET C56 102 4.408 4.138 0.035 - 3TET C57 103 4.314 3.807 0.180 - 3TET C58 104 4.391 3.702 0.118 - 3TET C59 105 4.353 3.571 0.139 - 3TET C60 106 4.236 3.543 0.213 - 3TET C61 107 4.159 3.644 0.267 - 3TET C62 108 4.206 3.777 0.255 - 3TET C63 109 4.026 3.610 0.333 - 3TET N3 110 3.914 3.678 0.263 - 3TET C64 111 4.018 3.661 0.476 - 3TET C65 112 4.454 3.954 -0.190 - 3TET C66 113 4.453 3.889 -0.311 - 3TET H39 114 4.165 3.718 -0.255 - 3TET H40 115 4.177 3.830 -0.047 - 3TET H41 116 4.379 3.972 0.383 - 3TET H42 117 4.470 4.390 0.499 - 3TET H43 118 4.384 4.403 0.338 - 3TET H44 119 4.561 4.384 0.352 - 3TET H45 120 4.487 4.303 0.141 - 3TET H46 121 4.435 4.192 -0.055 - 3TET H47 122 4.486 3.730 0.073 - 3TET H48 123 4.414 3.487 0.106 - 3TET H49 124 4.200 3.441 0.220 - 3TET H50 125 4.150 3.860 0.297 - 3TET H51 126 4.010 3.501 0.331 - 3TET H52 127 3.911 3.780 0.256 - 3TET H53 128 4.108 3.627 0.529 - 3TET H54 129 3.926 3.621 0.519 - 3TET H55 130 4.007 3.770 0.483 - 3TET H56 131 4.540 4.019 -0.176 - 3TET H57 132 4.540 3.902 -0.375 - 4TET C67 133 3.826 3.612 0.173 - 4TET O7 134 3.838 3.493 0.161 - 4TET C68 135 3.729 3.684 0.080 - 4TET C69 136 3.602 3.629 0.060 - 4TET C70 137 3.513 3.685 -0.037 - 4TET C71 138 3.551 3.800 -0.108 - 4TET C72 139 3.459 3.860 -0.213 - 4TET C73 140 3.426 4.004 -0.221 - 4TET C74 141 3.338 4.042 -0.323 - 4TET C75 142 3.288 3.954 -0.421 - 4TET O8 143 3.210 4.009 -0.519 - 4TET C76 144 3.289 4.079 -0.616 - 4TET C77 145 3.318 3.822 -0.413 - 4TET C78 146 3.396 3.777 -0.308 - 4TET C79 147 3.469 4.104 -0.116 - 4TET C80 148 3.505 4.230 -0.156 - 4TET C81 149 3.555 4.320 -0.066 - 4TET C82 150 3.571 4.292 0.069 - 4TET C83 151 3.527 4.164 0.113 - 4TET C84 152 3.478 4.074 0.020 - 4TET C85 153 3.561 4.124 0.258 - 4TET N4 154 3.675 4.031 0.256 - 4TET C86 155 3.440 4.060 0.325 - 4TET C87 156 3.676 3.857 -0.084 - 4TET C88 157 3.764 3.801 0.009 - 4TET H58 158 3.573 3.542 0.118 - 4TET H59 159 3.411 3.650 -0.046 - 4TET H60 160 3.303 4.144 -0.326 - 4TET H61 161 3.394 4.049 -0.624 - 4TET H62 162 3.287 4.185 -0.587 - 4TET H63 163 3.241 4.062 -0.713 - 4TET H64 164 3.280 3.745 -0.480 - 4TET H65 165 3.394 3.668 -0.301 - 4TET H66 166 3.513 4.261 -0.260 - 4TET H67 167 3.589 4.420 -0.094 - 4TET H68 168 3.603 4.371 0.136 - 4TET H69 169 3.456 3.976 0.061 - 4TET H70 170 3.579 4.216 0.314 - 4TET H71 171 3.672 3.946 0.200 - 4TET H72 172 3.451 4.058 0.435 - 4TET H73 173 3.423 3.963 0.279 - 4TET H74 174 3.354 4.123 0.304 - 4TET H75 175 3.707 3.948 -0.133 - 4TET H76 176 3.854 3.856 0.032 - 5CAP C89 177 4.151 2.498 -0.350 - 5CAP O9 178 4.143 2.599 -0.246 - 5CAP H77 179 4.135 2.396 -0.313 - 5CAP H78 180 4.253 2.503 -0.393 - 5CAP H79 181 4.078 2.513 -0.429 - 6CAP C90 182 3.822 4.013 0.636 - 6CAP C91 183 3.860 4.129 0.551 - 6CAP C92 184 4.010 4.128 0.521 - 6CAP C93 185 3.829 4.260 0.625 - 6CAP O10 186 3.785 4.137 0.431 - 6CAP C94 187 3.784 4.044 0.336 - 6CAP O11 188 3.863 3.948 0.322 - 6CAP H80 189 3.720 4.034 0.669 - 6CAP H81 190 3.888 4.006 0.723 - 6CAP H82 191 3.822 3.917 0.584 - 6CAP H83 192 4.041 4.027 0.492 - 6CAP H84 193 4.061 4.154 0.613 - 6CAP H85 194 4.033 4.201 0.442 - 6CAP H86 195 3.885 4.268 0.718 - 6CAP H87 196 3.848 4.349 0.564 - 6CAP H88 197 3.722 4.267 0.646 - 4.30858 4.30858 4.30858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92800.0 - 197 - 1TET C1 1 4.463 2.926 0.482 - 1TET O1 2 4.582 2.923 0.442 - 1TET C2 3 4.361 2.861 0.401 - 1TET C3 4 4.233 2.865 0.445 - 1TET C4 5 4.135 2.808 0.368 - 1TET C5 6 4.165 2.725 0.258 - 1TET C6 7 4.063 2.668 0.166 - 1TET C7 8 3.969 2.754 0.099 - 1TET C8 9 3.874 2.698 0.015 - 1TET C9 10 3.862 2.565 -0.009 - 1TET O2 11 3.753 2.529 -0.080 - 1TET C10 12 3.696 2.403 -0.042 - 1TET C11 13 3.947 2.482 0.059 - 1TET C12 14 4.048 2.527 0.144 - 1TET C13 15 3.978 2.904 0.099 - 1TET C14 16 4.099 2.982 0.086 - 1TET C15 17 4.093 3.122 0.085 - 1TET C16 18 3.972 3.191 0.094 - 1TET C17 19 3.851 3.120 0.106 - 1TET C18 20 3.859 2.981 0.111 - 1TET C19 21 3.716 3.189 0.102 - 1TET N1 22 3.707 3.298 0.006 - 1TET C20 23 3.690 3.242 0.246 - 1TET C21 24 4.294 2.715 0.217 - 1TET C22 25 4.394 2.787 0.284 - 1TET H1 26 4.192 2.908 0.537 - 1TET H2 27 4.032 2.813 0.400 - 1TET H3 28 3.806 2.767 -0.036 - 1TET H4 29 3.761 2.322 -0.075 - 1TET H5 30 3.601 2.386 -0.094 - 1TET H6 31 3.670 2.392 0.064 - 1TET H7 32 3.934 2.374 0.057 - 1TET H8 33 4.100 2.455 0.207 - 1TET H9 34 4.195 2.932 0.073 - 1TET H10 35 4.185 3.176 0.067 - 1TET H11 36 3.967 3.299 0.091 - 1TET H12 37 3.767 2.924 0.124 - 1TET H13 38 3.638 3.113 0.093 - 1TET H14 39 3.777 3.372 0.015 - 1TET H15 40 3.762 3.320 0.273 - 1TET H16 41 3.706 3.165 0.322 - 1TET H17 42 3.589 3.281 0.260 - 1TET H18 43 4.320 2.662 0.127 - 1TET H19 44 4.490 2.782 0.236 - 2TET C23 45 3.637 3.283 -0.109 - 2TET O3 46 3.548 3.195 -0.114 - 2TET C24 47 3.663 3.368 -0.230 - 2TET C25 48 3.767 3.465 -0.230 - 2TET C26 49 3.790 3.538 -0.350 - 2TET C27 50 3.721 3.512 -0.469 - 2TET C28 51 3.738 3.583 -0.594 - 2TET C29 52 3.866 3.594 -0.650 - 2TET C30 53 3.880 3.648 -0.783 - 2TET C31 54 3.772 3.712 -0.847 - 2TET O4 55 3.801 3.765 -0.966 - 2TET C32 56 3.690 3.809 -1.045 - 2TET C33 57 3.648 3.715 -0.778 - 2TET C34 58 3.634 3.651 -0.654 - 2TET C35 59 3.987 3.521 -0.597 - 2TET C36 60 3.985 3.385 -0.553 - 2TET C37 61 4.107 3.327 -0.513 - 2TET C38 62 4.228 3.398 -0.519 - 2TET C39 63 4.234 3.534 -0.552 - 2TET C40 64 4.107 3.595 -0.585 - 2TET C41 65 4.362 3.615 -0.551 - 2TET N2 66 4.352 3.722 -0.454 - 2TET C42 67 4.385 3.674 -0.687 - 2TET C43 68 3.621 3.413 -0.458 - 2TET C44 69 3.584 3.346 -0.344 - 2TET H20 70 3.817 3.493 -0.139 - 2TET H21 71 3.865 3.617 -0.343 - 2TET H22 72 3.978 3.653 -0.830 - 2TET H23 73 3.738 3.858 -1.130 - 2TET H24 74 3.641 3.885 -0.982 - 2TET H25 75 3.621 3.730 -1.076 - 2TET H26 76 3.561 3.764 -0.819 - 2TET H27 77 3.536 3.648 -0.607 - 2TET H28 78 3.896 3.324 -0.561 - 2TET H29 79 4.089 3.227 -0.474 - 2TET H30 80 4.317 3.349 -0.483 - 2TET H31 81 4.093 3.700 -0.606 - 2TET H32 82 4.445 3.548 -0.530 - 2TET H33 83 4.265 3.774 -0.445 - 2TET H34 84 4.298 3.727 -0.724 - 2TET H35 85 4.412 3.595 -0.758 - 2TET H36 86 4.464 3.751 -0.693 - 2TET H37 87 3.560 3.398 -0.547 - 2TET H38 88 3.502 3.276 -0.347 - 3TET C45 89 4.458 3.772 -0.377 - 3TET O5 90 4.565 3.718 -0.392 - 3TET C46 91 4.438 3.873 -0.266 - 3TET C47 92 4.305 3.896 -0.223 - 3TET C48 93 4.282 3.986 -0.120 - 3TET C49 94 4.388 4.049 -0.055 - 3TET C50 95 4.360 4.131 0.065 - 3TET C51 96 4.297 4.071 0.175 - 3TET C52 97 4.256 4.158 0.278 - 3TET C53 98 4.272 4.294 0.272 - 3TET O6 99 4.222 4.362 0.380 - 3TET C54 100 4.291 4.481 0.418 - 3TET C55 101 4.342 4.350 0.165 - 3TET C56 102 4.383 4.269 0.061 - 3TET C57 103 4.274 3.926 0.193 - 3TET C58 104 4.380 3.839 0.175 - 3TET C59 105 4.371 3.701 0.212 - 3TET C60 106 4.245 3.654 0.262 - 3TET C61 107 4.136 3.745 0.279 - 3TET C62 108 4.147 3.879 0.238 - 3TET C63 109 4.005 3.696 0.328 - 3TET N3 110 3.896 3.733 0.237 - 3TET C64 111 3.974 3.749 0.464 - 3TET C65 112 4.523 4.031 -0.098 - 3TET C66 113 4.546 3.938 -0.201 - 3TET H39 114 4.225 3.847 -0.277 - 3TET H40 115 4.182 3.989 -0.079 - 3TET H41 116 4.209 4.121 0.367 - 3TET H42 117 4.262 4.566 0.356 - 3TET H43 118 4.399 4.466 0.407 - 3TET H44 119 4.268 4.507 0.522 - 3TET H45 120 4.359 4.457 0.158 - 3TET H46 121 4.431 4.321 -0.020 - 3TET H47 122 4.480 3.867 0.142 - 3TET H48 123 4.454 3.633 0.215 - 3TET H49 124 4.248 3.549 0.286 - 3TET H50 125 4.064 3.948 0.247 - 3TET H51 126 4.018 3.588 0.339 - 3TET H52 127 3.855 3.825 0.251 - 3TET H53 128 3.965 3.858 0.460 - 3TET H54 129 4.049 3.726 0.540 - 3TET H55 130 3.875 3.712 0.494 - 3TET H56 131 4.602 4.083 -0.043 - 3TET H57 132 4.649 3.913 -0.223 - 4TET C67 133 3.820 3.644 0.162 - 4TET O7 134 3.837 3.519 0.170 - 4TET C68 135 3.718 3.700 0.066 - 4TET C69 136 3.607 3.616 0.039 - 4TET C70 137 3.521 3.655 -0.060 - 4TET C71 138 3.531 3.777 -0.128 - 4TET C72 139 3.421 3.811 -0.226 - 4TET C73 140 3.348 3.932 -0.223 - 4TET C74 141 3.237 3.948 -0.312 - 4TET C75 142 3.220 3.848 -0.409 - 4TET O8 143 3.124 3.850 -0.506 - 4TET C76 144 3.015 3.935 -0.491 - 4TET C77 145 3.302 3.738 -0.413 - 4TET C78 146 3.408 3.718 -0.327 - 4TET C79 147 3.368 4.041 -0.120 - 4TET C80 148 3.362 4.173 -0.159 - 4TET C81 149 3.369 4.282 -0.075 - 4TET C82 150 3.397 4.254 0.062 - 4TET C83 151 3.399 4.121 0.108 - 4TET C84 152 3.377 4.017 0.015 - 4TET C85 153 3.410 4.086 0.256 - 4TET N4 154 3.527 3.996 0.269 - 4TET C86 155 3.282 4.028 0.311 - 4TET C87 156 3.640 3.863 -0.096 - 4TET C88 157 3.732 3.817 0.001 - 4TET H58 158 3.580 3.522 0.087 - 4TET H59 159 3.435 3.589 -0.075 - 4TET H60 160 3.176 4.038 -0.307 - 4TET H61 161 3.053 4.037 -0.494 - 4TET H62 162 2.962 3.914 -0.398 - 4TET H63 163 2.938 3.934 -0.569 - 4TET H64 164 3.299 3.672 -0.499 - 4TET H65 165 3.472 3.631 -0.330 - 4TET H66 166 3.345 4.199 -0.263 - 4TET H67 167 3.358 4.382 -0.117 - 4TET H68 168 3.404 4.333 0.135 - 4TET H69 169 3.383 3.914 0.047 - 4TET H70 170 3.431 4.179 0.312 - 4TET H71 171 3.537 3.914 0.209 - 4TET H72 172 3.286 4.006 0.417 - 4TET H73 173 3.259 3.933 0.261 - 4TET H74 174 3.199 4.096 0.289 - 4TET H75 175 3.654 3.955 -0.153 - 4TET H76 176 3.817 3.884 0.012 - 5CAP C89 177 4.515 3.040 0.682 - 5CAP O9 178 4.413 2.975 0.603 - 5CAP H77 179 4.555 3.121 0.619 - 5CAP H78 180 4.598 2.969 0.696 - 5CAP H79 181 4.475 3.072 0.779 - 6CAP C90 182 3.754 4.107 0.591 - 6CAP C91 183 3.765 4.192 0.463 - 6CAP C92 184 3.911 4.182 0.416 - 6CAP C93 185 3.724 4.338 0.505 - 6CAP O10 186 3.656 4.157 0.378 - 6CAP C94 187 3.642 4.036 0.321 - 6CAP O11 188 3.724 3.946 0.314 - 6CAP H80 189 3.653 4.109 0.633 - 6CAP H81 190 3.821 4.154 0.664 - 6CAP H82 191 3.796 4.008 0.575 - 6CAP H83 192 3.986 4.233 0.478 - 6CAP H84 193 3.918 4.227 0.317 - 6CAP H85 194 3.941 4.078 0.395 - 6CAP H86 195 3.774 4.367 0.598 - 6CAP H87 196 3.741 4.418 0.432 - 6CAP H88 197 3.618 4.331 0.533 - 4.32648 4.32648 4.32648 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 95200.0 - 197 - 1TET C1 1 4.304 2.913 0.749 - 1TET O1 2 4.425 2.898 0.778 - 1TET C2 3 4.273 2.869 0.608 - 1TET C3 4 4.141 2.863 0.564 - 1TET C4 5 4.108 2.827 0.439 - 1TET C5 6 4.208 2.788 0.346 - 1TET C6 7 4.180 2.743 0.207 - 1TET C7 8 4.109 2.819 0.110 - 1TET C8 9 4.110 2.774 -0.021 - 1TET C9 10 4.158 2.652 -0.057 - 1TET O2 11 4.122 2.610 -0.185 - 1TET C10 12 4.172 2.483 -0.220 - 1TET C11 13 4.229 2.574 0.033 - 1TET C12 14 4.239 2.619 0.166 - 1TET C13 15 4.056 2.956 0.134 - 1TET C14 16 4.146 3.062 0.126 - 1TET C15 17 4.095 3.189 0.123 - 1TET C16 18 3.959 3.214 0.141 - 1TET C17 19 3.865 3.108 0.131 - 1TET C18 20 3.917 2.979 0.131 - 1TET C19 21 3.716 3.135 0.141 - 1TET N1 22 3.684 3.221 0.032 - 1TET C20 23 3.677 3.194 0.275 - 1TET C21 24 4.341 2.804 0.386 - 1TET C22 25 4.376 2.842 0.514 - 1TET H1 26 4.061 2.878 0.636 - 1TET H2 27 4.006 2.809 0.410 - 1TET H3 28 4.065 2.836 -0.098 - 1TET H4 29 4.111 2.402 -0.177 - 1TET H5 30 4.276 2.464 -0.197 - 1TET H6 31 4.164 2.468 -0.328 - 1TET H7 32 4.269 2.474 0.018 - 1TET H8 33 4.302 2.568 0.238 - 1TET H9 34 4.254 3.055 0.116 - 1TET H10 35 4.159 3.277 0.119 - 1TET H11 36 3.927 3.317 0.140 - 1TET H12 37 3.845 2.898 0.130 - 1TET H13 38 3.663 3.041 0.127 - 1TET H14 39 3.703 3.320 0.043 - 1TET H15 40 3.716 3.138 0.361 - 1TET H16 41 3.569 3.195 0.287 - 1TET H17 42 3.717 3.296 0.283 - 1TET H18 43 4.425 2.781 0.323 - 1TET H19 44 4.479 2.847 0.546 - 2TET C23 45 3.624 3.188 -0.092 - 2TET O3 46 3.584 3.073 -0.100 - 2TET C24 47 3.631 3.275 -0.211 - 2TET C25 48 3.735 3.365 -0.226 - 2TET C26 49 3.730 3.454 -0.337 - 2TET C27 50 3.633 3.444 -0.440 - 2TET C28 51 3.623 3.526 -0.560 - 2TET C29 52 3.735 3.553 -0.646 - 2TET C30 53 3.718 3.654 -0.739 - 2TET C31 54 3.596 3.716 -0.769 - 2TET O4 55 3.589 3.795 -0.883 - 2TET C32 56 3.508 3.748 -0.995 - 2TET C33 57 3.483 3.668 -0.703 - 2TET C34 58 3.497 3.580 -0.595 - 2TET C35 59 3.867 3.502 -0.628 - 2TET C36 60 3.884 3.366 -0.594 - 2TET C37 61 4.012 3.318 -0.569 - 2TET C38 62 4.125 3.401 -0.574 - 2TET C39 63 4.108 3.538 -0.596 - 2TET C40 64 3.979 3.587 -0.623 - 2TET C41 65 4.228 3.626 -0.599 - 2TET N2 66 4.223 3.714 -0.482 - 2TET C42 67 4.249 3.713 -0.726 - 2TET C43 68 3.539 3.343 -0.423 - 2TET C44 69 3.528 3.267 -0.304 - 2TET H20 70 3.818 3.373 -0.158 - 2TET H21 71 3.811 3.525 -0.345 - 2TET H22 72 3.798 3.673 -0.811 - 2TET H23 73 3.405 3.727 -0.966 - 2TET H24 74 3.545 3.651 -1.029 - 2TET H25 75 3.507 3.824 -1.072 - 2TET H26 76 3.380 3.701 -0.711 - 2TET H27 77 3.402 3.563 -0.544 - 2TET H28 78 3.811 3.287 -0.588 - 2TET H29 79 4.036 3.213 -0.555 - 2TET H30 80 4.218 3.344 -0.572 - 2TET H31 81 3.977 3.694 -0.647 - 2TET H32 82 4.315 3.561 -0.600 - 2TET H33 83 4.143 3.777 -0.480 - 2TET H34 84 4.162 3.779 -0.737 - 2TET H35 85 4.255 3.649 -0.815 - 2TET H36 86 4.340 3.774 -0.722 - 2TET H37 87 3.467 3.318 -0.500 - 2TET H38 88 3.448 3.194 -0.299 - 3TET C45 89 4.332 3.755 -0.412 - 3TET O5 90 4.442 3.708 -0.433 - 3TET C46 91 4.318 3.832 -0.287 - 3TET C47 92 4.204 3.828 -0.210 - 3TET C48 93 4.186 3.898 -0.093 - 3TET C49 94 4.291 3.979 -0.043 - 3TET C50 95 4.283 4.043 0.082 - 3TET C51 96 4.233 3.983 0.202 - 3TET C52 97 4.208 4.066 0.313 - 3TET C53 98 4.247 4.202 0.304 - 3TET O6 99 4.223 4.288 0.406 - 3TET C54 100 4.258 4.240 0.537 - 3TET C55 101 4.296 4.258 0.193 - 3TET C56 102 4.320 4.181 0.080 - 3TET C57 103 4.199 3.844 0.218 - 3TET C58 104 4.303 3.751 0.189 - 3TET C59 105 4.280 3.616 0.209 - 3TET C60 106 4.156 3.567 0.242 - 3TET C61 107 4.043 3.653 0.261 - 3TET C62 108 4.072 3.795 0.256 - 3TET C63 109 3.904 3.609 0.289 - 3TET N3 110 3.811 3.680 0.200 - 3TET C64 111 3.863 3.619 0.435 - 3TET C65 112 4.412 3.990 -0.123 - 3TET C66 113 4.414 3.919 -0.246 - 3TET H39 114 4.122 3.763 -0.238 - 3TET H40 115 4.096 3.879 -0.036 - 3TET H41 116 4.163 4.019 0.400 - 3TET H42 117 4.272 4.322 0.608 - 3TET H43 118 4.350 4.182 0.527 - 3TET H44 119 4.173 4.180 0.571 - 3TET H45 120 4.324 4.363 0.195 - 3TET H46 121 4.364 4.231 -0.006 - 3TET H47 122 4.402 3.786 0.161 - 3TET H48 123 4.364 3.549 0.192 - 3TET H49 124 4.140 3.460 0.247 - 3TET H50 125 3.999 3.872 0.282 - 3TET H51 126 3.905 3.502 0.269 - 3TET H52 127 3.828 3.780 0.192 - 3TET H53 128 3.943 3.584 0.501 - 3TET H54 129 3.782 3.547 0.453 - 3TET H55 130 3.838 3.722 0.460 - 3TET H56 131 4.495 4.050 -0.086 - 3TET H57 132 4.499 3.920 -0.314 - 4TET C67 133 3.754 3.616 0.093 - 4TET O7 134 3.733 3.498 0.100 - 4TET C68 135 3.696 3.701 -0.009 - 4TET C69 136 3.590 3.657 -0.089 - 4TET C70 137 3.530 3.739 -0.184 - 4TET C71 138 3.580 3.875 -0.196 - 4TET C72 139 3.513 3.970 -0.285 - 4TET C73 140 3.476 4.109 -0.261 - 4TET C74 141 3.433 4.190 -0.373 - 4TET C75 142 3.423 4.139 -0.506 - 4TET O8 143 3.382 4.231 -0.596 - 4TET C76 144 3.445 4.213 -0.724 - 4TET C77 145 3.442 4.006 -0.519 - 4TET C78 146 3.494 3.924 -0.415 - 4TET C79 147 3.493 4.171 -0.131 - 4TET C80 148 3.546 4.301 -0.121 - 4TET C81 149 3.563 4.354 0.006 - 4TET C82 150 3.529 4.281 0.119 - 4TET C83 151 3.478 4.154 0.117 - 4TET C84 152 3.458 4.094 -0.012 - 4TET C85 153 3.450 4.088 0.252 - 4TET N4 154 3.556 3.985 0.255 - 4TET C86 155 3.319 4.015 0.271 - 4TET C87 156 3.685 3.918 -0.113 - 4TET C88 157 3.746 3.832 -0.023 - 4TET H58 158 3.552 3.555 -0.083 - 4TET H59 159 3.445 3.699 -0.239 - 4TET H60 160 3.416 4.295 -0.356 - 4TET H61 161 3.407 4.282 -0.801 - 4TET H62 162 3.425 4.114 -0.766 - 4TET H63 163 3.552 4.217 -0.707 - 4TET H64 164 3.417 3.956 -0.613 - 4TET H65 165 3.516 3.821 -0.441 - 4TET H66 166 3.581 4.357 -0.207 - 4TET H67 167 3.604 4.454 0.022 - 4TET H68 168 3.551 4.321 0.217 - 4TET H69 169 3.417 3.995 -0.015 - 4TET H70 170 3.458 4.168 0.327 - 4TET H71 171 3.556 3.913 0.182 - 4TET H72 172 3.315 3.971 0.371 - 4TET H73 173 3.300 3.930 0.203 - 4TET H74 174 3.231 4.079 0.257 - 4TET H75 175 3.717 4.021 -0.123 - 4TET H76 176 3.820 3.874 0.043 - 5CAP C89 177 4.243 3.005 0.961 - 5CAP O9 178 4.208 2.963 0.833 - 5CAP H77 179 4.349 2.985 0.982 - 5CAP H78 180 4.184 2.947 1.033 - 5CAP H79 181 4.219 3.111 0.977 - 6CAP C90 182 3.884 4.090 0.504 - 6CAP C91 183 3.811 4.192 0.414 - 6CAP C92 184 3.896 4.231 0.293 - 6CAP C93 185 3.776 4.314 0.499 - 6CAP O10 186 3.686 4.137 0.374 - 6CAP C94 187 3.678 4.026 0.295 - 6CAP O11 188 3.768 3.954 0.264 - 6CAP H80 189 3.961 4.133 0.569 - 6CAP H81 190 3.933 4.012 0.445 - 6CAP H82 191 3.813 4.036 0.566 - 6CAP H83 192 3.970 4.308 0.320 - 6CAP H84 193 3.837 4.267 0.208 - 6CAP H85 194 3.952 4.147 0.251 - 6CAP H86 195 3.696 4.284 0.566 - 6CAP H87 196 3.862 4.345 0.560 - 6CAP H88 197 3.738 4.399 0.443 - 4.32939 4.32939 4.32939 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 99000.0 - 197 - 1TET C1 1 4.011 2.933 0.744 - 1TET O1 2 4.095 3.010 0.780 - 1TET C2 3 4.013 2.872 0.613 - 1TET C3 4 4.112 2.916 0.519 - 1TET C4 5 4.130 2.840 0.398 - 1TET C5 6 4.045 2.731 0.369 - 1TET C6 7 4.073 2.647 0.245 - 1TET C7 8 4.101 2.684 0.110 - 1TET C8 9 4.131 2.581 0.022 - 1TET C9 10 4.146 2.449 0.053 - 1TET O2 11 4.179 2.353 -0.040 - 1TET C10 12 4.302 2.374 -0.113 - 1TET C11 13 4.105 2.416 0.181 - 1TET C12 14 4.075 2.515 0.272 - 1TET C13 15 4.092 2.824 0.059 - 1TET C14 16 4.193 2.877 -0.018 - 1TET C15 17 4.198 3.013 -0.059 - 1TET C16 18 4.095 3.095 -0.013 - 1TET C17 19 3.988 3.041 0.061 - 1TET C18 20 3.987 2.909 0.098 - 1TET C19 21 3.871 3.134 0.102 - 1TET N1 22 3.828 3.222 -0.009 - 1TET C20 23 3.921 3.223 0.214 - 1TET C21 24 3.937 2.703 0.455 - 1TET C22 25 3.918 2.776 0.577 - 1TET H1 26 4.181 2.994 0.548 - 1TET H2 27 4.209 2.868 0.328 - 1TET H3 28 4.156 2.605 -0.081 - 1TET H4 29 4.279 2.406 -0.215 - 1TET H5 30 4.362 2.282 -0.110 - 1TET H6 31 4.367 2.447 -0.065 - 1TET H7 32 4.107 2.313 0.217 - 1TET H8 33 4.055 2.485 0.375 - 1TET H9 34 4.274 2.813 -0.050 - 1TET H10 35 4.271 3.050 -0.130 - 1TET H11 36 4.090 3.198 -0.045 - 1TET H12 37 3.908 2.864 0.158 - 1TET H13 38 3.789 3.073 0.141 - 1TET H14 39 3.871 3.315 -0.006 - 1TET H15 40 3.963 3.165 0.297 - 1TET H16 41 3.843 3.292 0.248 - 1TET H17 42 4.002 3.289 0.179 - 1TET H18 43 3.871 2.618 0.440 - 1TET H19 44 3.834 2.750 0.642 - 2TET C23 45 3.749 3.180 -0.115 - 2TET O3 46 3.702 3.068 -0.112 - 2TET C24 47 3.710 3.269 -0.226 - 2TET C25 48 3.785 3.385 -0.244 - 2TET C26 49 3.747 3.473 -0.343 - 2TET C27 50 3.640 3.443 -0.434 - 2TET C28 51 3.604 3.535 -0.543 - 2TET C29 52 3.692 3.592 -0.630 - 2TET C30 53 3.647 3.683 -0.731 - 2TET C31 54 3.510 3.705 -0.752 - 2TET O4 55 3.470 3.780 -0.863 - 2TET C32 56 3.345 3.747 -0.924 - 2TET C33 57 3.419 3.638 -0.670 - 2TET C34 58 3.465 3.566 -0.560 - 2TET C35 59 3.841 3.572 -0.625 - 2TET C36 60 3.885 3.446 -0.615 - 2TET C37 61 4.020 3.413 -0.610 - 2TET C38 62 4.110 3.521 -0.609 - 2TET C39 63 4.069 3.655 -0.618 - 2TET C40 64 3.931 3.675 -0.630 - 2TET C41 65 4.179 3.764 -0.616 - 2TET N2 66 4.187 3.832 -0.490 - 2TET C42 67 4.156 3.873 -0.725 - 2TET C43 68 3.559 3.332 -0.402 - 2TET C44 69 3.592 3.246 -0.297 - 2TET H20 70 3.878 3.406 -0.191 - 2TET H21 71 3.802 3.565 -0.365 - 2TET H22 72 3.709 3.741 -0.799 - 2TET H23 73 3.266 3.787 -0.859 - 2TET H24 74 3.326 3.641 -0.936 - 2TET H25 75 3.329 3.794 -1.023 - 2TET H26 76 3.315 3.665 -0.677 - 2TET H27 77 3.382 3.528 -0.501 - 2TET H28 78 3.816 3.363 -0.621 - 2TET H29 79 4.054 3.311 -0.609 - 2TET H30 80 4.216 3.499 -0.612 - 2TET H31 81 3.888 3.774 -0.644 - 2TET H32 82 4.276 3.722 -0.641 - 2TET H33 83 4.111 3.801 -0.429 - 2TET H34 84 4.067 3.933 -0.706 - 2TET H35 85 4.134 3.823 -0.819 - 2TET H36 86 4.245 3.936 -0.731 - 2TET H37 87 3.474 3.309 -0.465 - 2TET H38 88 3.536 3.157 -0.269 - 3TET C45 89 4.305 3.893 -0.436 - 3TET O5 90 4.405 3.903 -0.502 - 3TET C46 91 4.299 3.943 -0.301 - 3TET C47 92 4.177 3.965 -0.237 - 3TET C48 93 4.174 4.008 -0.106 - 3TET C49 94 4.292 4.047 -0.041 - 3TET C50 95 4.287 4.110 0.091 - 3TET C51 96 4.285 4.035 0.209 - 3TET C52 97 4.277 4.102 0.330 - 3TET C53 98 4.287 4.239 0.339 - 3TET O6 99 4.277 4.294 0.463 - 3TET C54 100 4.255 4.433 0.476 - 3TET C55 101 4.306 4.315 0.221 - 3TET C56 102 4.310 4.248 0.102 - 3TET C57 103 4.274 3.884 0.203 - 3TET C58 104 4.379 3.801 0.164 - 3TET C59 105 4.372 3.662 0.178 - 3TET C60 106 4.256 3.601 0.221 - 3TET C61 107 4.151 3.682 0.265 - 3TET C62 108 4.165 3.823 0.260 - 3TET C63 109 4.019 3.611 0.311 - 3TET N3 110 3.910 3.672 0.233 - 3TET C64 111 3.988 3.658 0.455 - 3TET C65 112 4.409 4.029 -0.108 - 3TET C66 113 4.416 3.973 -0.235 - 3TET H39 114 4.087 3.946 -0.293 - 3TET H40 115 4.081 4.027 -0.055 - 3TET H41 116 4.255 4.045 0.419 - 3TET H42 117 4.153 4.456 0.443 - 3TET H43 118 4.323 4.503 0.429 - 3TET H44 119 4.252 4.451 0.584 - 3TET H45 120 4.306 4.422 0.230 - 3TET H46 121 4.312 4.309 0.012 - 3TET H47 122 4.468 3.838 0.112 - 3TET H48 123 4.453 3.598 0.144 - 3TET H49 124 4.251 3.493 0.207 - 3TET H50 125 4.076 3.881 0.286 - 3TET H51 126 4.034 3.504 0.304 - 3TET H52 127 3.884 3.767 0.258 - 3TET H53 128 3.948 3.757 0.477 - 3TET H54 129 4.074 3.640 0.520 - 3TET H55 130 3.915 3.584 0.491 - 3TET H56 131 4.505 4.053 -0.063 - 3TET H57 132 4.512 3.959 -0.281 - 4TET C67 133 3.840 3.609 0.131 - 4TET O7 134 3.863 3.495 0.108 - 4TET C68 135 3.765 3.691 0.040 - 4TET C69 136 3.656 3.642 -0.034 - 4TET C70 137 3.594 3.721 -0.135 - 4TET C71 138 3.633 3.855 -0.153 - 4TET C72 139 3.579 3.939 -0.259 - 4TET C73 140 3.522 4.073 -0.248 - 4TET C74 141 3.465 4.128 -0.363 - 4TET C75 142 3.465 4.068 -0.484 - 4TET O8 143 3.413 4.135 -0.595 - 4TET C76 144 3.377 4.062 -0.712 - 4TET C77 145 3.522 3.945 -0.492 - 4TET C78 146 3.572 3.874 -0.385 - 4TET C79 147 3.506 4.143 -0.113 - 4TET C80 148 3.539 4.279 -0.104 - 4TET C81 149 3.529 4.340 0.022 - 4TET C82 150 3.499 4.273 0.138 - 4TET C83 151 3.471 4.131 0.126 - 4TET C84 152 3.468 4.073 0.000 - 4TET C85 153 3.459 4.054 0.256 - 4TET N4 154 3.578 3.974 0.262 - 4TET C86 155 3.332 3.966 0.266 - 4TET C87 156 3.742 3.905 -0.077 - 4TET C88 157 3.806 3.826 0.016 - 4TET H58 158 3.630 3.538 -0.018 - 4TET H59 159 3.513 3.675 -0.190 - 4TET H60 160 3.413 4.223 -0.357 - 4TET H61 161 3.468 4.048 -0.772 - 4TET H62 162 3.303 4.115 -0.774 - 4TET H63 163 3.343 3.960 -0.687 - 4TET H64 164 3.518 3.890 -0.585 - 4TET H65 165 3.616 3.778 -0.410 - 4TET H66 166 3.568 4.330 -0.195 - 4TET H67 167 3.562 4.444 0.029 - 4TET H68 168 3.499 4.317 0.238 - 4TET H69 169 3.442 3.968 -0.004 - 4TET H70 170 3.461 4.117 0.345 - 4TET H71 171 3.572 3.873 0.260 - 4TET H72 172 3.244 4.029 0.249 - 4TET H73 173 3.322 3.929 0.369 - 4TET H74 174 3.339 3.883 0.196 - 4TET H75 175 3.775 4.006 -0.100 - 4TET H76 176 3.890 3.876 0.065 - 5CAP C89 177 3.933 2.916 0.969 - 5CAP O9 178 3.912 2.886 0.829 - 5CAP H77 179 3.879 2.842 1.028 - 5CAP H78 180 3.888 3.015 0.987 - 5CAP H79 181 4.037 2.914 1.002 - 6CAP C90 182 3.911 4.181 0.222 - 6CAP C91 183 3.844 4.209 0.355 - 6CAP C92 184 3.819 4.358 0.373 - 6CAP C93 185 3.915 4.167 0.482 - 6CAP O10 186 3.712 4.154 0.343 - 6CAP C94 187 3.697 4.022 0.309 - 6CAP O11 188 3.782 3.935 0.318 - 6CAP H80 189 3.837 4.188 0.141 - 6CAP H81 190 3.952 4.079 0.210 - 6CAP H82 191 3.993 4.250 0.205 - 6CAP H83 192 3.912 4.414 0.370 - 6CAP H84 193 3.758 4.378 0.461 - 6CAP H85 194 3.759 4.384 0.285 - 6CAP H86 195 4.020 4.198 0.478 - 6CAP H87 196 3.860 4.199 0.572 - 6CAP H88 197 3.924 4.059 0.489 - 4.30941 4.30941 4.30941 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 99800.0 - 197 - 1TET C1 1 3.765 2.657 0.519 - 1TET O1 2 3.794 2.695 0.636 - 1TET C2 3 3.861 2.688 0.406 - 1TET C3 4 3.987 2.740 0.438 - 1TET C4 5 4.087 2.759 0.341 - 1TET C5 6 4.055 2.724 0.205 - 1TET C6 7 4.154 2.769 0.104 - 1TET C7 8 4.210 2.897 0.086 - 1TET C8 9 4.315 2.911 -0.005 - 1TET C9 10 4.371 2.801 -0.078 - 1TET O2 11 4.470 2.823 -0.169 - 1TET C10 12 4.597 2.773 -0.136 - 1TET C11 13 4.309 2.673 -0.060 - 1TET C12 14 4.204 2.661 0.035 - 1TET C13 15 4.162 3.021 0.149 - 1TET C14 16 4.253 3.120 0.197 - 1TET C15 17 4.201 3.237 0.261 - 1TET C16 18 4.062 3.255 0.277 - 1TET C17 19 3.971 3.159 0.237 - 1TET C18 20 4.021 3.044 0.162 - 1TET C19 21 3.826 3.182 0.247 - 1TET N1 22 3.772 3.244 0.130 - 1TET C20 23 3.768 3.261 0.370 - 1TET C21 24 3.931 2.679 0.175 - 1TET C22 25 3.836 2.666 0.273 - 1TET H1 26 4.017 2.761 0.540 - 1TET H2 27 4.183 2.806 0.361 - 1TET H3 28 4.349 3.012 -0.019 - 1TET H4 29 4.589 2.664 -0.120 - 1TET H5 30 4.639 2.829 -0.051 - 1TET H6 31 4.657 2.781 -0.227 - 1TET H7 32 4.343 2.583 -0.111 - 1TET H8 33 4.168 2.560 0.048 - 1TET H9 34 4.361 3.107 0.185 - 1TET H10 35 4.271 3.315 0.290 - 1TET H11 36 4.021 3.350 0.313 - 1TET H12 37 3.952 2.971 0.122 - 1TET H13 38 3.783 3.082 0.260 - 1TET H14 39 3.801 3.339 0.106 - 1TET H15 40 3.784 3.368 0.351 - 1TET H16 41 3.812 3.218 0.461 - 1TET H17 42 3.661 3.240 0.381 - 1TET H18 43 3.902 2.656 0.073 - 1TET H19 44 3.742 2.624 0.242 - 2TET C23 45 3.675 3.188 0.048 - 2TET O3 46 3.617 3.082 0.085 - 2TET C24 47 3.632 3.252 -0.081 - 2TET C25 48 3.706 3.359 -0.132 - 2TET C26 49 3.672 3.418 -0.251 - 2TET C27 50 3.560 3.372 -0.322 - 2TET C28 51 3.519 3.445 -0.448 - 2TET C29 52 3.611 3.485 -0.546 - 2TET C30 53 3.560 3.565 -0.654 - 2TET C31 54 3.424 3.588 -0.678 - 2TET O4 55 3.383 3.659 -0.785 - 2TET C32 56 3.448 3.654 -0.913 - 2TET C33 57 3.333 3.538 -0.584 - 2TET C34 58 3.379 3.466 -0.476 - 2TET C35 59 3.757 3.463 -0.550 - 2TET C36 60 3.808 3.332 -0.533 - 2TET C37 61 3.946 3.305 -0.543 - 2TET C38 62 4.034 3.409 -0.571 - 2TET C39 63 3.986 3.539 -0.582 - 2TET C40 64 3.848 3.569 -0.569 - 2TET C41 65 4.086 3.655 -0.593 - 2TET N2 66 4.111 3.722 -0.467 - 2TET C42 67 4.039 3.749 -0.711 - 2TET C43 68 3.489 3.261 -0.278 - 2TET C44 69 3.525 3.198 -0.159 - 2TET H20 70 3.788 3.402 -0.075 - 2TET H21 71 3.721 3.507 -0.287 - 2TET H22 72 3.625 3.594 -0.735 - 2TET H23 73 3.515 3.567 -0.915 - 2TET H24 74 3.510 3.742 -0.933 - 2TET H25 75 3.378 3.633 -0.994 - 2TET H26 76 3.226 3.544 -0.604 - 2TET H27 77 3.307 3.434 -0.402 - 2TET H28 78 3.742 3.246 -0.531 - 2TET H29 79 3.979 3.203 -0.559 - 2TET H30 80 4.138 3.380 -0.580 - 2TET H31 81 3.812 3.672 -0.581 - 2TET H32 82 4.177 3.616 -0.639 - 2TET H33 83 4.032 3.766 -0.419 - 2TET H34 84 4.120 3.819 -0.734 - 2TET H35 85 3.952 3.812 -0.687 - 2TET H36 86 4.022 3.693 -0.803 - 2TET H37 87 3.403 3.222 -0.331 - 2TET H38 88 3.474 3.110 -0.122 - 3TET C45 89 4.242 3.753 -0.426 - 3TET O5 90 4.339 3.725 -0.496 - 3TET C46 91 4.254 3.832 -0.300 - 3TET C47 92 4.161 3.841 -0.197 - 3TET C48 93 4.189 3.917 -0.085 - 3TET C49 94 4.308 3.987 -0.067 - 3TET C50 95 4.329 4.066 0.056 - 3TET C51 96 4.305 4.013 0.185 - 3TET C52 97 4.333 4.089 0.297 - 3TET C53 98 4.386 4.217 0.286 - 3TET O6 99 4.415 4.286 0.401 - 3TET C54 100 4.534 4.363 0.410 - 3TET C55 101 4.405 4.267 0.160 - 3TET C56 102 4.378 4.190 0.047 - 3TET C57 103 4.272 3.877 0.207 - 3TET C58 104 4.361 3.783 0.163 - 3TET C59 105 4.331 3.644 0.182 - 3TET C60 106 4.209 3.612 0.246 - 3TET C61 107 4.119 3.710 0.289 - 3TET C62 108 4.151 3.842 0.271 - 3TET C63 109 3.989 3.669 0.335 - 3TET N3 110 3.896 3.721 0.240 - 3TET C64 111 3.972 3.729 0.479 - 3TET C65 112 4.401 3.984 -0.172 - 3TET C66 113 4.371 3.911 -0.286 - 3TET H39 114 4.062 3.795 -0.201 - 3TET H40 115 4.109 3.921 -0.011 - 3TET H41 116 4.321 4.050 0.397 - 3TET H42 117 4.529 4.439 0.333 - 3TET H43 118 4.625 4.303 0.402 - 3TET H44 119 4.542 4.417 0.505 - 3TET H45 120 4.440 4.366 0.136 - 3TET H46 121 4.402 4.229 -0.052 - 3TET H47 122 4.449 3.814 0.107 - 3TET H48 123 4.405 3.573 0.146 - 3TET H49 124 4.178 3.510 0.263 - 3TET H50 125 4.077 3.919 0.296 - 3TET H51 126 3.986 3.560 0.341 - 3TET H52 127 3.885 3.821 0.223 - 3TET H53 128 3.873 3.700 0.513 - 3TET H54 129 3.972 3.839 0.479 - 3TET H55 130 4.052 3.691 0.546 - 3TET H56 131 4.491 4.041 -0.155 - 3TET H57 132 4.442 3.906 -0.369 - 4TET C67 133 3.840 3.649 0.131 - 4TET O7 134 3.844 3.525 0.123 - 4TET C68 135 3.779 3.732 0.028 - 4TET C69 136 3.671 3.674 -0.036 - 4TET C70 137 3.605 3.741 -0.142 - 4TET C71 138 3.648 3.869 -0.178 - 4TET C72 139 3.584 3.929 -0.297 - 4TET C73 140 3.551 4.071 -0.301 - 4TET C74 141 3.498 4.117 -0.422 - 4TET C75 142 3.467 4.033 -0.529 - 4TET O8 143 3.397 4.098 -0.632 - 4TET C76 144 3.428 4.055 -0.763 - 4TET C77 145 3.501 3.897 -0.523 - 4TET C78 146 3.559 3.847 -0.412 - 4TET C79 147 3.571 4.174 -0.197 - 4TET C80 148 3.616 4.305 -0.214 - 4TET C81 149 3.636 4.396 -0.105 - 4TET C82 150 3.618 4.351 0.025 - 4TET C83 151 3.574 4.222 0.047 - 4TET C84 152 3.548 4.134 -0.064 - 4TET C85 153 3.557 4.180 0.188 - 4TET N4 154 3.659 4.080 0.219 - 4TET C86 155 3.417 4.111 0.206 - 4TET C87 156 3.758 3.926 -0.109 - 4TET C88 157 3.822 3.856 -0.008 - 4TET H58 158 3.624 3.579 -0.014 - 4TET H59 159 3.524 3.690 -0.191 - 4TET H60 160 3.469 4.222 -0.426 - 4TET H61 161 3.364 3.972 -0.798 - 4TET H62 162 3.530 4.020 -0.779 - 4TET H63 163 3.411 4.134 -0.837 - 4TET H64 164 3.478 3.833 -0.607 - 4TET H65 165 3.572 3.739 -0.409 - 4TET H66 166 3.631 4.331 -0.318 - 4TET H67 167 3.675 4.495 -0.128 - 4TET H68 168 3.640 4.415 0.109 - 4TET H69 169 3.511 4.033 -0.046 - 4TET H70 170 3.560 4.266 0.255 - 4TET H71 171 3.672 4.008 0.147 - 4TET H72 172 3.414 4.016 0.152 - 4TET H73 173 3.336 4.169 0.162 - 4TET H74 174 3.391 4.100 0.312 - 4TET H75 175 3.799 4.025 -0.128 - 4TET H76 176 3.904 3.906 0.042 - 5CAP C89 177 3.558 2.567 0.600 - 5CAP O9 178 3.643 2.594 0.490 - 5CAP H77 179 3.462 2.527 0.569 - 5CAP H78 180 3.530 2.659 0.652 - 5CAP H79 181 3.613 2.503 0.671 - 6CAP C90 182 4.009 4.226 0.448 - 6CAP C91 183 3.859 4.242 0.482 - 6CAP C92 184 3.835 4.380 0.540 - 6CAP C93 185 3.822 4.138 0.591 - 6CAP O10 186 3.771 4.225 0.372 - 6CAP C94 187 3.763 4.107 0.298 - 6CAP O11 188 3.849 4.018 0.296 - 6CAP H80 189 4.067 4.271 0.529 - 6CAP H81 190 4.035 4.275 0.354 - 6CAP H82 191 4.035 4.120 0.446 - 6CAP H83 192 3.860 4.452 0.462 - 6CAP H84 193 3.896 4.400 0.630 - 6CAP H85 194 3.731 4.400 0.568 - 6CAP H86 195 3.801 4.042 0.544 - 6CAP H87 196 3.906 4.128 0.661 - 6CAP H88 197 3.737 4.171 0.649 - 4.33684 4.33684 4.33684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100400.0 - 197 - 1TET C1 1 3.733 2.806 0.616 - 1TET O1 2 3.626 2.740 0.614 - 1TET C2 3 3.837 2.785 0.516 - 1TET C3 4 3.825 2.686 0.415 - 1TET C4 5 3.933 2.653 0.331 - 1TET C5 6 4.050 2.719 0.334 - 1TET C6 7 4.151 2.691 0.238 - 1TET C7 8 4.206 2.785 0.142 - 1TET C8 9 4.305 2.736 0.055 - 1TET C9 10 4.348 2.605 0.056 - 1TET O2 11 4.450 2.575 -0.039 - 1TET C10 12 4.467 2.435 -0.067 - 1TET C11 13 4.290 2.516 0.140 - 1TET C12 14 4.195 2.553 0.226 - 1TET C13 15 4.174 2.930 0.137 - 1TET C14 16 4.271 3.032 0.108 - 1TET C15 17 4.232 3.172 0.105 - 1TET C16 18 4.100 3.206 0.122 - 1TET C17 19 4.002 3.113 0.149 - 1TET C18 20 4.039 2.976 0.159 - 1TET C19 21 3.857 3.158 0.169 - 1TET N1 22 3.816 3.234 0.053 - 1TET C20 23 3.855 3.255 0.287 - 1TET C21 24 4.059 2.826 0.426 - 1TET C22 25 3.963 2.855 0.518 - 1TET H1 26 3.730 2.638 0.398 - 1TET H2 27 3.909 2.573 0.261 - 1TET H3 28 4.355 2.802 -0.015 - 1TET H4 29 4.544 2.419 -0.144 - 1TET H5 30 4.373 2.392 -0.104 - 1TET H6 31 4.507 2.382 0.020 - 1TET H7 32 4.329 2.415 0.150 - 1TET H8 33 4.151 2.488 0.300 - 1TET H9 34 4.375 3.010 0.088 - 1TET H10 35 4.303 3.250 0.079 - 1TET H11 36 4.074 3.308 0.097 - 1TET H12 37 3.962 2.901 0.169 - 1TET H13 38 3.800 3.069 0.194 - 1TET H14 39 3.866 3.318 0.024 - 1TET H15 40 3.905 3.350 0.264 - 1TET H16 41 3.897 3.209 0.377 - 1TET H17 42 3.753 3.281 0.315 - 1TET H18 43 4.150 2.884 0.425 - 1TET H19 44 3.975 2.934 0.592 - 2TET C23 45 3.717 3.187 -0.036 - 2TET O3 46 3.664 3.079 -0.007 - 2TET C24 47 3.679 3.258 -0.160 - 2TET C25 48 3.759 3.360 -0.212 - 2TET C26 49 3.720 3.438 -0.318 - 2TET C27 50 3.599 3.403 -0.387 - 2TET C28 51 3.547 3.477 -0.501 - 2TET C29 52 3.640 3.535 -0.598 - 2TET C30 53 3.586 3.622 -0.693 - 2TET C31 54 3.452 3.652 -0.702 - 2TET O4 55 3.414 3.735 -0.806 - 2TET C32 56 3.270 3.745 -0.842 - 2TET C33 57 3.366 3.601 -0.605 - 2TET C34 58 3.412 3.516 -0.502 - 2TET C35 59 3.785 3.516 -0.595 - 2TET C36 60 3.836 3.388 -0.606 - 2TET C37 61 3.974 3.371 -0.596 - 2TET C38 62 4.063 3.476 -0.601 - 2TET C39 63 4.009 3.606 -0.615 - 2TET C40 64 3.872 3.626 -0.597 - 2TET C41 65 4.108 3.724 -0.641 - 2TET N2 66 4.132 3.785 -0.510 - 2TET C42 67 4.065 3.826 -0.749 - 2TET C43 68 3.526 3.293 -0.341 - 2TET C44 69 3.556 3.227 -0.224 - 2TET H20 70 3.859 3.383 -0.176 - 2TET H21 71 3.776 3.526 -0.349 - 2TET H22 72 3.652 3.662 -0.769 - 2TET H23 73 3.209 3.667 -0.795 - 2TET H24 74 3.263 3.746 -0.951 - 2TET H25 75 3.241 3.844 -0.804 - 2TET H26 76 3.260 3.624 -0.595 - 2TET H27 77 3.344 3.484 -0.424 - 2TET H28 78 3.765 3.306 -0.599 - 2TET H29 79 4.011 3.269 -0.591 - 2TET H30 80 4.171 3.470 -0.604 - 2TET H31 81 3.830 3.725 -0.586 - 2TET H32 82 4.201 3.683 -0.680 - 2TET H33 83 4.052 3.819 -0.456 - 2TET H34 84 4.147 3.897 -0.758 - 2TET H35 85 3.977 3.882 -0.713 - 2TET H36 86 4.045 3.780 -0.846 - 2TET H37 87 3.431 3.267 -0.388 - 2TET H38 88 3.496 3.146 -0.185 - 3TET C45 89 4.253 3.838 -0.466 - 3TET O5 90 4.349 3.826 -0.543 - 3TET C46 91 4.270 3.904 -0.344 - 3TET C47 92 4.165 3.905 -0.248 - 3TET C48 93 4.186 3.970 -0.127 - 3TET C49 94 4.307 4.032 -0.091 - 3TET C50 95 4.323 4.101 0.036 - 3TET C51 96 4.301 4.031 0.159 - 3TET C52 97 4.311 4.101 0.284 - 3TET C53 98 4.336 4.237 0.280 - 3TET O6 99 4.345 4.280 0.406 - 3TET C54 100 4.353 4.424 0.427 - 3TET C55 101 4.359 4.300 0.163 - 3TET C56 102 4.338 4.238 0.039 - 3TET C57 103 4.290 3.883 0.160 - 3TET C58 104 4.396 3.805 0.125 - 3TET C59 105 4.389 3.662 0.145 - 3TET C60 106 4.271 3.614 0.194 - 3TET C61 107 4.158 3.695 0.221 - 3TET C62 108 4.166 3.830 0.208 - 3TET C63 109 4.030 3.636 0.278 - 3TET N3 110 3.917 3.690 0.204 - 3TET C64 111 4.011 3.668 0.426 - 3TET C65 112 4.411 4.027 -0.185 - 3TET C66 113 4.396 3.961 -0.308 - 3TET H39 114 4.068 3.861 -0.274 - 3TET H40 115 4.106 3.973 -0.054 - 3TET H41 116 4.299 4.047 0.377 - 3TET H42 117 4.438 4.463 0.371 - 3TET H43 118 4.374 4.446 0.532 - 3TET H44 119 4.256 4.469 0.398 - 3TET H45 120 4.381 4.406 0.173 - 3TET H46 121 4.355 4.290 -0.056 - 3TET H47 122 4.483 3.859 0.091 - 3TET H48 123 4.470 3.594 0.119 - 3TET H49 124 4.269 3.509 0.222 - 3TET H50 125 4.094 3.901 0.248 - 3TET H51 126 4.038 3.526 0.269 - 3TET H52 127 3.900 3.790 0.214 - 3TET H53 128 3.904 3.649 0.439 - 3TET H54 129 4.027 3.776 0.435 - 3TET H55 130 4.071 3.605 0.490 - 3TET H56 131 4.506 4.072 -0.159 - 3TET H57 132 4.476 3.963 -0.381 - 4TET C67 133 3.861 3.631 0.088 - 4TET O7 134 3.874 3.511 0.076 - 4TET C68 135 3.785 3.716 -0.008 - 4TET C69 136 3.680 3.665 -0.088 - 4TET C70 137 3.623 3.747 -0.183 - 4TET C71 138 3.663 3.878 -0.209 - 4TET C72 139 3.593 3.958 -0.317 - 4TET C73 140 3.538 4.087 -0.301 - 4TET C74 141 3.483 4.148 -0.416 - 4TET C75 142 3.483 4.091 -0.543 - 4TET O8 143 3.430 4.159 -0.650 - 4TET C76 144 3.496 4.134 -0.779 - 4TET C77 145 3.530 3.959 -0.551 - 4TET C78 146 3.582 3.894 -0.440 - 4TET C79 147 3.531 4.164 -0.172 - 4TET C80 148 3.553 4.304 -0.168 - 4TET C81 149 3.564 4.367 -0.041 - 4TET C82 150 3.551 4.308 0.080 - 4TET C83 151 3.530 4.168 0.083 - 4TET C84 152 3.519 4.102 -0.045 - 4TET C85 153 3.532 4.095 0.213 - 4TET N4 154 3.660 4.032 0.213 - 4TET C86 155 3.424 3.984 0.220 - 4TET C87 156 3.761 3.931 -0.121 - 4TET C88 157 3.827 3.850 -0.024 - 4TET H58 158 3.652 3.563 -0.062 - 4TET H59 159 3.543 3.704 -0.244 - 4TET H60 160 3.444 4.248 -0.405 - 4TET H61 161 3.469 4.209 -0.853 - 4TET H62 162 3.466 4.035 -0.816 - 4TET H63 163 3.604 4.139 -0.770 - 4TET H64 164 3.514 3.903 -0.644 - 4TET H65 165 3.620 3.793 -0.449 - 4TET H66 166 3.576 4.356 -0.260 - 4TET H67 167 3.583 4.475 -0.040 - 4TET H68 168 3.580 4.367 0.166 - 4TET H69 169 3.501 3.995 -0.036 - 4TET H70 170 3.516 4.166 0.295 - 4TET H71 171 3.675 3.963 0.140 - 4TET H72 172 3.321 4.018 0.205 - 4TET H73 173 3.431 3.937 0.319 - 4TET H74 174 3.444 3.904 0.147 - 4TET H75 175 3.798 4.031 -0.141 - 4TET H76 176 3.905 3.892 0.039 - 5CAP C89 177 3.672 2.919 0.823 - 5CAP O9 178 3.751 2.906 0.701 - 5CAP H77 179 3.687 3.026 0.846 - 5CAP H78 180 3.719 2.863 0.904 - 5CAP H79 181 3.565 2.901 0.810 - 6CAP C90 182 3.799 4.256 0.581 - 6CAP C91 183 3.831 4.130 0.512 - 6CAP C92 184 3.786 4.009 0.599 - 6CAP C93 185 3.990 4.127 0.480 - 6CAP O10 186 3.746 4.137 0.397 - 6CAP C94 187 3.759 4.048 0.300 - 6CAP O11 188 3.843 3.961 0.288 - 6CAP H80 189 3.868 4.292 0.659 - 6CAP H81 190 3.699 4.258 0.625 - 6CAP H82 191 3.800 4.337 0.507 - 6CAP H83 192 3.689 4.032 0.643 - 6CAP H84 193 3.863 3.990 0.674 - 6CAP H85 194 3.767 3.923 0.535 - 6CAP H86 195 4.050 4.168 0.560 - 6CAP H87 196 4.025 4.026 0.459 - 6CAP H88 197 4.008 4.188 0.392 - 4.32147 4.32147 4.32147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100600.0 - 197 - 1TET C1 1 3.841 2.760 0.685 - 1TET O1 2 3.745 2.699 0.731 - 1TET C2 3 3.909 2.721 0.560 - 1TET C3 4 3.844 2.630 0.471 - 1TET C4 5 3.902 2.595 0.353 - 1TET C5 6 4.025 2.654 0.317 - 1TET C6 7 4.085 2.636 0.184 - 1TET C7 8 4.138 2.736 0.093 - 1TET C8 9 4.201 2.692 -0.024 - 1TET C9 10 4.210 2.556 -0.062 - 1TET O2 11 4.277 2.527 -0.180 - 1TET C10 12 4.383 2.436 -0.160 - 1TET C11 13 4.158 2.458 0.023 - 1TET C12 14 4.098 2.499 0.140 - 1TET C13 15 4.127 2.882 0.119 - 1TET C14 16 4.235 2.971 0.102 - 1TET C15 17 4.219 3.112 0.115 - 1TET C16 18 4.094 3.168 0.146 - 1TET C17 19 3.986 3.081 0.158 - 1TET C18 20 4.001 2.942 0.145 - 1TET C19 21 3.838 3.138 0.163 - 1TET N1 22 3.803 3.224 0.053 - 1TET C20 23 3.815 3.210 0.294 - 1TET C21 24 4.083 2.748 0.404 - 1TET C22 25 4.031 2.774 0.528 - 1TET H1 26 3.749 2.592 0.509 - 1TET H2 27 3.850 2.523 0.292 - 1TET H3 28 4.251 2.757 -0.094 - 1TET H4 29 4.467 2.473 -0.101 - 1TET H5 30 4.420 2.404 -0.258 - 1TET H6 31 4.345 2.346 -0.110 - 1TET H7 32 4.165 2.351 0.007 - 1TET H8 33 4.056 2.419 0.201 - 1TET H9 34 4.335 2.929 0.090 - 1TET H10 35 4.302 3.179 0.093 - 1TET H11 36 4.076 3.275 0.149 - 1TET H12 37 3.911 2.881 0.150 - 1TET H13 38 3.769 3.052 0.165 - 1TET H14 39 3.842 3.317 0.042 - 1TET H15 40 3.863 3.308 0.290 - 1TET H16 41 3.860 3.149 0.373 - 1TET H17 42 3.708 3.221 0.309 - 1TET H18 43 4.176 2.801 0.386 - 1TET H19 44 4.086 2.852 0.580 - 2TET C23 45 3.699 3.192 -0.036 - 2TET O3 46 3.628 3.091 -0.017 - 2TET C24 47 3.678 3.263 -0.166 - 2TET C25 48 3.737 3.390 -0.192 - 2TET C26 49 3.718 3.458 -0.310 - 2TET C27 50 3.627 3.409 -0.410 - 2TET C28 51 3.601 3.488 -0.532 - 2TET C29 52 3.709 3.554 -0.607 - 2TET C30 53 3.671 3.635 -0.716 - 2TET C31 54 3.544 3.655 -0.754 - 2TET O4 55 3.525 3.740 -0.855 - 2TET C32 56 3.410 3.702 -0.929 - 2TET C33 57 3.436 3.596 -0.677 - 2TET C34 58 3.472 3.518 -0.565 - 2TET C35 59 3.854 3.538 -0.590 - 2TET C36 60 3.914 3.410 -0.563 - 2TET C37 61 4.052 3.396 -0.558 - 2TET C38 62 4.134 3.500 -0.586 - 2TET C39 63 4.084 3.627 -0.606 - 2TET C40 64 3.944 3.645 -0.603 - 2TET C41 65 4.181 3.740 -0.628 - 2TET N2 66 4.179 3.821 -0.504 - 2TET C42 67 4.142 3.824 -0.748 - 2TET C43 68 3.570 3.280 -0.387 - 2TET C44 69 3.600 3.214 -0.270 - 2TET H20 70 3.807 3.430 -0.118 - 2TET H21 71 3.772 3.552 -0.324 - 2TET H22 72 3.744 3.691 -0.775 - 2TET H23 73 3.416 3.755 -1.026 - 2TET H24 74 3.321 3.731 -0.874 - 2TET H25 75 3.404 3.594 -0.945 - 2TET H26 76 3.330 3.614 -0.693 - 2TET H27 77 3.397 3.479 -0.499 - 2TET H28 78 3.852 3.321 -0.554 - 2TET H29 79 4.094 3.299 -0.531 - 2TET H30 80 4.242 3.487 -0.580 - 2TET H31 81 3.903 3.744 -0.617 - 2TET H32 82 4.284 3.708 -0.643 - 2TET H33 83 4.099 3.803 -0.444 - 2TET H34 84 4.212 3.903 -0.777 - 2TET H35 85 4.045 3.870 -0.732 - 2TET H36 86 4.134 3.759 -0.836 - 2TET H37 87 3.499 3.235 -0.456 - 2TET H38 88 3.562 3.112 -0.260 - 3TET C45 89 4.289 3.888 -0.456 - 3TET O5 90 4.378 3.921 -0.528 - 3TET C46 91 4.287 3.945 -0.322 - 3TET C47 92 4.191 3.916 -0.221 - 3TET C48 93 4.190 3.967 -0.094 - 3TET C49 94 4.292 4.055 -0.060 - 3TET C50 95 4.296 4.126 0.072 - 3TET C51 96 4.301 4.052 0.193 - 3TET C52 97 4.312 4.121 0.317 - 3TET C53 98 4.318 4.255 0.325 - 3TET O6 99 4.328 4.303 0.456 - 3TET C54 100 4.385 4.435 0.467 - 3TET C55 101 4.306 4.329 0.205 - 3TET C56 102 4.294 4.266 0.077 - 3TET C57 103 4.291 3.907 0.206 - 3TET C58 104 4.391 3.821 0.164 - 3TET C59 105 4.380 3.677 0.178 - 3TET C60 106 4.262 3.625 0.228 - 3TET C61 107 4.161 3.706 0.275 - 3TET C62 108 4.178 3.849 0.263 - 3TET C63 109 4.026 3.657 0.329 - 3TET N3 110 3.916 3.709 0.246 - 3TET C64 111 3.997 3.707 0.471 - 3TET C65 112 4.391 4.091 -0.156 - 3TET C66 113 4.394 4.035 -0.283 - 3TET H39 114 4.110 3.846 -0.240 - 3TET H40 115 4.115 3.944 -0.019 - 3TET H41 116 4.321 4.053 0.402 - 3TET H42 117 4.486 4.442 0.425 - 3TET H43 118 4.390 4.458 0.574 - 3TET H44 119 4.316 4.513 0.436 - 3TET H45 120 4.306 4.437 0.203 - 3TET H46 121 4.292 4.316 -0.019 - 3TET H47 122 4.476 3.876 0.125 - 3TET H48 123 4.459 3.614 0.139 - 3TET H49 124 4.254 3.517 0.233 - 3TET H50 125 4.095 3.914 0.291 - 3TET H51 126 4.019 3.548 0.329 - 3TET H52 127 3.885 3.805 0.259 - 3TET H53 128 3.908 3.657 0.509 - 3TET H54 129 3.976 3.814 0.470 - 3TET H55 130 4.079 3.682 0.539 - 3TET H56 131 4.462 4.167 -0.125 - 3TET H57 132 4.470 4.069 -0.353 - 4TET C67 133 3.861 3.640 0.143 - 4TET O7 134 3.879 3.516 0.136 - 4TET C68 135 3.765 3.708 0.057 - 4TET C69 136 3.655 3.645 0.006 - 4TET C70 137 3.579 3.700 -0.091 - 4TET C71 138 3.609 3.835 -0.136 - 4TET C72 139 3.531 3.903 -0.242 - 4TET C73 140 3.485 4.039 -0.245 - 4TET C74 141 3.422 4.089 -0.363 - 4TET C75 142 3.399 4.010 -0.473 - 4TET O8 143 3.335 4.070 -0.581 - 4TET C76 144 3.376 4.026 -0.710 - 4TET C77 145 3.443 3.881 -0.472 - 4TET C78 146 3.506 3.827 -0.356 - 4TET C79 147 3.506 4.135 -0.137 - 4TET C80 148 3.557 4.264 -0.167 - 4TET C81 149 3.579 4.354 -0.060 - 4TET C82 150 3.546 4.319 0.072 - 4TET C83 151 3.492 4.195 0.105 - 4TET C84 152 3.480 4.103 -0.002 - 4TET C85 153 3.465 4.157 0.245 - 4TET N4 154 3.555 4.045 0.274 - 4TET C86 155 3.323 4.111 0.276 - 4TET C87 156 3.709 3.908 -0.066 - 4TET C88 157 3.796 3.841 0.026 - 4TET H58 158 3.633 3.545 0.044 - 4TET H59 159 3.497 3.650 -0.142 - 4TET H60 160 3.389 4.192 -0.362 - 4TET H61 161 3.349 4.099 -0.787 - 4TET H62 162 3.317 3.936 -0.727 - 4TET H63 163 3.482 4.001 -0.724 - 4TET H64 164 3.410 3.816 -0.552 - 4TET H65 165 3.530 3.722 -0.361 - 4TET H66 166 3.581 4.302 -0.267 - 4TET H67 167 3.625 4.450 -0.083 - 4TET H68 168 3.551 4.399 0.146 - 4TET H69 169 3.435 4.010 0.029 - 4TET H70 170 3.473 4.243 0.312 - 4TET H71 171 3.543 3.958 0.222 - 4TET H72 172 3.257 4.191 0.241 - 4TET H73 173 3.301 4.101 0.383 - 4TET H74 174 3.298 4.022 0.216 - 4TET H75 175 3.727 4.011 -0.091 - 4TET H76 176 3.880 3.894 0.072 - 5CAP C89 177 3.880 2.878 0.890 - 5CAP O9 178 3.912 2.857 0.753 - 5CAP H77 179 3.925 2.804 0.956 - 5CAP H78 180 3.771 2.877 0.898 - 5CAP H79 181 3.910 2.979 0.919 - 6CAP C90 182 3.866 4.382 0.392 - 6CAP C91 183 3.857 4.233 0.355 - 6CAP C92 184 3.940 4.148 0.453 - 6CAP C93 185 3.914 4.215 0.210 - 6CAP O10 186 3.718 4.191 0.364 - 6CAP C94 187 3.678 4.068 0.327 - 6CAP O11 188 3.750 3.969 0.320 - 6CAP H80 189 3.970 4.413 0.398 - 6CAP H81 190 3.821 4.396 0.492 - 6CAP H82 191 3.814 4.443 0.319 - 6CAP H83 192 3.887 4.146 0.550 - 6CAP H84 193 4.037 4.194 0.471 - 6CAP H85 194 3.960 4.045 0.423 - 6CAP H86 195 3.851 4.264 0.135 - 6CAP H87 196 4.007 4.273 0.201 - 6CAP H88 197 3.926 4.110 0.182 - 4.33427 4.33427 4.33427 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 101200.0 - 197 - 1TET C1 1 3.863 2.839 0.723 - 1TET O1 2 3.903 2.930 0.794 - 1TET C2 3 3.946 2.801 0.612 - 1TET C3 4 4.074 2.854 0.596 - 1TET C4 5 4.155 2.817 0.484 - 1TET C5 6 4.097 2.736 0.386 - 1TET C6 7 4.184 2.696 0.268 - 1TET C7 8 4.222 2.788 0.164 - 1TET C8 9 4.317 2.744 0.068 - 1TET C9 10 4.362 2.614 0.063 - 1TET O2 11 4.453 2.576 -0.028 - 1TET C10 12 4.460 2.651 -0.148 - 1TET C11 13 4.303 2.520 0.149 - 1TET C12 14 4.210 2.561 0.245 - 1TET C13 15 4.190 2.931 0.160 - 1TET C14 16 4.275 3.036 0.155 - 1TET C15 17 4.234 3.172 0.141 - 1TET C16 18 4.096 3.195 0.133 - 1TET C17 19 4.001 3.090 0.151 - 1TET C18 20 4.050 2.959 0.160 - 1TET C19 21 3.857 3.118 0.169 - 1TET N1 22 3.802 3.180 0.051 - 1TET C20 23 3.824 3.201 0.291 - 1TET C21 24 3.963 2.681 0.398 - 1TET C22 25 3.887 2.715 0.513 - 1TET H1 26 4.115 2.915 0.676 - 1TET H2 27 4.259 2.849 0.472 - 1TET H3 28 4.345 2.818 -0.007 - 1TET H4 29 4.518 2.744 -0.150 - 1TET H5 30 4.361 2.672 -0.191 - 1TET H6 31 4.508 2.582 -0.219 - 1TET H7 32 4.321 2.414 0.139 - 1TET H8 33 4.173 2.488 0.317 - 1TET H9 34 4.379 3.009 0.170 - 1TET H10 35 4.298 3.260 0.141 - 1TET H11 36 4.065 3.298 0.122 - 1TET H12 37 3.975 2.882 0.173 - 1TET H13 38 3.811 3.020 0.187 - 1TET H14 39 3.790 3.280 0.052 - 1TET H15 40 3.715 3.212 0.300 - 1TET H16 41 3.871 3.300 0.288 - 1TET H17 42 3.860 3.150 0.379 - 1TET H18 43 3.920 2.631 0.312 - 1TET H19 44 3.783 2.687 0.519 - 2TET C23 45 3.732 3.116 -0.051 - 2TET O3 46 3.724 2.993 -0.047 - 2TET C24 47 3.696 3.193 -0.176 - 2TET C25 48 3.759 3.318 -0.190 - 2TET C26 49 3.727 3.404 -0.298 - 2TET C27 50 3.619 3.373 -0.382 - 2TET C28 51 3.566 3.463 -0.482 - 2TET C29 52 3.648 3.535 -0.572 - 2TET C30 53 3.588 3.632 -0.655 - 2TET C31 54 3.451 3.652 -0.655 - 2TET O4 55 3.408 3.741 -0.752 - 2TET C32 56 3.300 3.832 -0.717 - 2TET C33 57 3.372 3.581 -0.565 - 2TET C34 58 3.428 3.494 -0.480 - 2TET C35 59 3.797 3.514 -0.583 - 2TET C36 60 3.854 3.381 -0.580 - 2TET C37 61 3.991 3.366 -0.596 - 2TET C38 62 4.078 3.474 -0.607 - 2TET C39 63 4.022 3.607 -0.610 - 2TET C40 64 3.885 3.624 -0.587 - 2TET C41 65 4.117 3.719 -0.626 - 2TET N2 66 4.128 3.794 -0.504 - 2TET C42 67 4.080 3.807 -0.745 - 2TET C43 68 3.563 3.245 -0.365 - 2TET C44 69 3.599 3.153 -0.265 - 2TET H20 70 3.827 3.363 -0.118 - 2TET H21 71 3.765 3.505 -0.303 - 2TET H22 72 3.644 3.686 -0.731 - 2TET H23 73 3.293 3.910 -0.793 - 2TET H24 74 3.313 3.881 -0.620 - 2TET H25 75 3.207 3.775 -0.724 - 2TET H26 76 3.264 3.594 -0.569 - 2TET H27 77 3.367 3.442 -0.407 - 2TET H28 78 3.796 3.290 -0.569 - 2TET H29 79 4.033 3.266 -0.595 - 2TET H30 80 4.185 3.458 -0.614 - 2TET H31 81 3.848 3.725 -0.577 - 2TET H32 82 4.216 3.674 -0.638 - 2TET H33 83 4.039 3.825 -0.464 - 2TET H34 84 4.065 3.743 -0.832 - 2TET H35 85 4.159 3.879 -0.763 - 2TET H36 86 3.989 3.865 -0.722 - 2TET H37 87 3.479 3.224 -0.431 - 2TET H38 88 3.554 3.053 -0.262 - 3TET C45 89 4.243 3.852 -0.460 - 3TET O5 90 4.343 3.840 -0.526 - 3TET C46 91 4.258 3.921 -0.330 - 3TET C47 92 4.157 3.899 -0.233 - 3TET C48 93 4.181 3.952 -0.104 - 3TET C49 94 4.294 4.017 -0.069 - 3TET C50 95 4.315 4.068 0.068 - 3TET C51 96 4.301 3.984 0.184 - 3TET C52 97 4.291 4.046 0.309 - 3TET C53 98 4.308 4.185 0.332 - 3TET O6 99 4.293 4.247 0.458 - 3TET C54 100 4.277 4.162 0.571 - 3TET C55 101 4.322 4.265 0.214 - 3TET C56 102 4.336 4.208 0.090 - 3TET C57 103 4.277 3.841 0.175 - 3TET C58 104 4.373 3.746 0.131 - 3TET C59 105 4.343 3.609 0.134 - 3TET C60 106 4.216 3.570 0.181 - 3TET C61 107 4.122 3.661 0.223 - 3TET C62 108 4.150 3.798 0.217 - 3TET C63 109 3.985 3.610 0.277 - 3TET N3 110 3.883 3.677 0.200 - 3TET C64 111 3.965 3.637 0.423 - 3TET C65 112 4.389 4.041 -0.172 - 3TET C66 113 4.367 3.999 -0.297 - 3TET H39 114 4.068 3.839 -0.249 - 3TET H40 115 4.107 3.941 -0.025 - 3TET H41 116 4.274 3.980 0.394 - 3TET H42 117 4.183 4.107 0.571 - 3TET H43 118 4.275 4.218 0.665 - 3TET H44 119 4.362 4.093 0.574 - 3TET H45 120 4.316 4.371 0.234 - 3TET H46 121 4.352 4.267 -0.000 - 3TET H47 122 4.469 3.781 0.095 - 3TET H48 123 4.412 3.533 0.097 - 3TET H49 124 4.193 3.465 0.187 - 3TET H50 125 4.073 3.863 0.260 - 3TET H51 126 3.973 3.501 0.266 - 3TET H52 127 3.855 3.770 0.233 - 3TET H53 128 4.002 3.739 0.439 - 3TET H54 129 4.020 3.567 0.485 - 3TET H55 130 3.859 3.632 0.449 - 3TET H56 131 4.484 4.087 -0.148 - 3TET H57 132 4.440 4.021 -0.375 - 4TET C67 133 3.807 3.623 0.094 - 4TET O7 134 3.796 3.504 0.087 - 4TET C68 135 3.757 3.714 -0.013 - 4TET C69 136 3.661 3.670 -0.105 - 4TET C70 137 3.615 3.751 -0.209 - 4TET C71 138 3.660 3.882 -0.224 - 4TET C72 139 3.603 3.968 -0.331 - 4TET C73 140 3.567 4.099 -0.299 - 4TET C74 141 3.527 4.181 -0.409 - 4TET C75 142 3.522 4.134 -0.539 - 4TET O8 143 3.480 4.210 -0.643 - 4TET C76 144 3.420 4.337 -0.623 - 4TET C77 145 3.547 4.002 -0.563 - 4TET C78 146 3.582 3.919 -0.457 - 4TET C79 147 3.568 4.158 -0.167 - 4TET C80 148 3.633 4.281 -0.153 - 4TET C81 149 3.637 4.349 -0.036 - 4TET C82 150 3.576 4.293 0.075 - 4TET C83 151 3.517 4.164 0.071 - 4TET C84 152 3.514 4.098 -0.056 - 4TET C85 153 3.465 4.097 0.194 - 4TET N4 154 3.563 3.993 0.222 - 4TET C86 155 3.322 4.038 0.191 - 4TET C87 156 3.770 3.920 -0.142 - 4TET C88 157 3.813 3.841 -0.038 - 4TET H58 158 3.618 3.571 -0.098 - 4TET H59 159 3.535 3.717 -0.275 - 4TET H60 160 3.502 4.283 -0.384 - 4TET H61 161 3.333 4.323 -0.557 - 4TET H62 162 3.393 4.379 -0.719 - 4TET H63 163 3.494 4.400 -0.574 - 4TET H64 164 3.533 3.967 -0.664 - 4TET H65 165 3.603 3.814 -0.478 - 4TET H66 166 3.681 4.331 -0.236 - 4TET H67 167 3.685 4.446 -0.022 - 4TET H68 168 3.591 4.337 0.173 - 4TET H69 169 3.471 3.999 -0.068 - 4TET H70 170 3.471 4.171 0.275 - 4TET H71 171 3.548 3.899 0.187 - 4TET H72 172 3.255 4.123 0.172 - 4TET H73 173 3.300 3.998 0.290 - 4TET H74 174 3.310 3.960 0.115 - 4TET H75 175 3.814 4.018 -0.158 - 4TET H76 176 3.892 3.878 0.028 - 5CAP C89 177 3.647 2.825 0.828 - 5CAP O9 178 3.743 2.777 0.733 - 5CAP H77 179 3.617 2.928 0.809 - 5CAP H78 180 3.684 2.818 0.932 - 5CAP H79 181 3.565 2.754 0.823 - 6CAP C90 182 3.935 4.162 0.148 - 6CAP C91 183 3.869 4.189 0.285 - 6CAP C92 184 3.864 4.337 0.303 - 6CAP C93 185 3.947 4.137 0.401 - 6CAP O10 186 3.734 4.154 0.289 - 6CAP C94 187 3.694 4.020 0.263 - 6CAP O11 188 3.757 3.922 0.283 - 6CAP H80 189 3.955 4.055 0.143 - 6CAP H81 190 4.031 4.215 0.144 - 6CAP H82 191 3.866 4.188 0.067 - 6CAP H83 192 3.960 4.387 0.317 - 6CAP H84 193 3.795 4.364 0.384 - 6CAP H85 194 3.822 4.373 0.209 - 6CAP H86 195 3.979 4.032 0.393 - 6CAP H87 196 4.032 4.204 0.413 - 6CAP H88 197 3.879 4.150 0.485 - 4.32366 4.32366 4.32366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102000.0 - 197 - 1TET C1 1 3.819 2.875 0.721 - 1TET O1 2 3.851 2.978 0.787 - 1TET C2 3 3.888 2.836 0.595 - 1TET C3 4 4.003 2.907 0.557 - 1TET C4 5 4.073 2.875 0.440 - 1TET C5 6 4.036 2.759 0.371 - 1TET C6 7 4.119 2.691 0.265 - 1TET C7 8 4.197 2.762 0.170 - 1TET C8 9 4.280 2.697 0.079 - 1TET C9 10 4.289 2.557 0.079 - 1TET O2 11 4.362 2.500 -0.021 - 1TET C10 12 4.403 2.360 0.003 - 1TET C11 13 4.215 2.484 0.174 - 1TET C12 14 4.139 2.558 0.269 - 1TET C13 15 4.181 2.904 0.145 - 1TET C14 16 4.294 2.994 0.139 - 1TET C15 17 4.268 3.127 0.129 - 1TET C16 18 4.134 3.175 0.119 - 1TET C17 19 4.024 3.090 0.116 - 1TET C18 20 4.052 2.949 0.122 - 1TET C19 21 3.885 3.148 0.140 - 1TET N1 22 3.849 3.232 0.028 - 1TET C20 23 3.866 3.223 0.278 - 1TET C21 24 3.911 2.701 0.396 - 1TET C22 25 3.836 2.737 0.506 - 1TET H1 26 4.038 2.994 0.612 - 1TET H2 27 4.163 2.926 0.405 - 1TET H3 28 4.326 2.756 -0.001 - 1TET H4 29 4.426 2.338 0.107 - 1TET H5 30 4.489 2.323 -0.054 - 1TET H6 31 4.320 2.295 -0.029 - 1TET H7 32 4.218 2.377 0.182 - 1TET H8 33 4.089 2.506 0.350 - 1TET H9 34 4.399 2.971 0.149 - 1TET H10 35 4.355 3.192 0.128 - 1TET H11 36 4.121 3.283 0.114 - 1TET H12 37 3.970 2.880 0.118 - 1TET H13 38 3.820 3.060 0.148 - 1TET H14 39 3.843 3.334 0.033 - 1TET H15 40 3.764 3.261 0.276 - 1TET H16 41 3.931 3.311 0.278 - 1TET H17 42 3.900 3.160 0.362 - 1TET H18 43 3.872 2.631 0.321 - 1TET H19 44 3.749 2.680 0.538 - 2TET C23 45 3.791 3.184 -0.085 - 2TET O3 46 3.777 3.057 -0.095 - 2TET C24 47 3.744 3.267 -0.198 - 2TET C25 48 3.786 3.399 -0.198 - 2TET C26 49 3.750 3.469 -0.309 - 2TET C27 50 3.668 3.423 -0.414 - 2TET C28 51 3.618 3.499 -0.531 - 2TET C29 52 3.694 3.579 -0.618 - 2TET C30 53 3.640 3.671 -0.708 - 2TET C31 54 3.496 3.682 -0.722 - 2TET O4 55 3.435 3.769 -0.810 - 2TET C32 56 3.512 3.842 -0.908 - 2TET C33 57 3.424 3.594 -0.639 - 2TET C34 58 3.480 3.509 -0.549 - 2TET C35 59 3.844 3.560 -0.627 - 2TET C36 60 3.897 3.432 -0.612 - 2TET C37 61 4.037 3.421 -0.607 - 2TET C38 62 4.116 3.528 -0.633 - 2TET C39 63 4.070 3.658 -0.657 - 2TET C40 64 3.930 3.673 -0.650 - 2TET C41 65 4.169 3.765 -0.694 - 2TET N2 66 4.186 3.846 -0.583 - 2TET C42 67 4.116 3.848 -0.810 - 2TET C43 68 3.626 3.288 -0.407 - 2TET C44 69 3.665 3.210 -0.299 - 2TET H20 70 3.855 3.443 -0.126 - 2TET H21 71 3.788 3.571 -0.311 - 2TET H22 72 3.700 3.729 -0.777 - 2TET H23 73 3.591 3.896 -0.854 - 2TET H24 74 3.451 3.922 -0.952 - 2TET H25 75 3.549 3.779 -0.989 - 2TET H26 76 3.317 3.599 -0.655 - 2TET H27 77 3.410 3.452 -0.490 - 2TET H28 78 3.848 3.336 -0.606 - 2TET H29 79 4.080 3.322 -0.595 - 2TET H30 80 4.223 3.509 -0.623 - 2TET H31 81 3.896 3.774 -0.666 - 2TET H32 82 4.260 3.721 -0.733 - 2TET H33 83 4.101 3.872 -0.530 - 2TET H34 84 4.038 3.917 -0.773 - 2TET H35 85 4.069 3.776 -0.876 - 2TET H36 86 4.200 3.899 -0.858 - 2TET H37 87 3.556 3.245 -0.478 - 2TET H38 88 3.636 3.106 -0.294 - 3TET C45 89 4.301 3.885 -0.524 - 3TET O5 90 4.404 3.867 -0.594 - 3TET C46 91 4.318 3.943 -0.389 - 3TET C47 92 4.210 3.949 -0.301 - 3TET C48 93 4.220 3.998 -0.174 - 3TET C49 94 4.345 4.047 -0.123 - 3TET C50 95 4.352 4.084 0.018 - 3TET C51 96 4.319 4.000 0.127 - 3TET C52 97 4.332 4.057 0.257 - 3TET C53 98 4.370 4.188 0.283 - 3TET O6 99 4.370 4.241 0.408 - 3TET C54 100 4.323 4.371 0.424 - 3TET C55 101 4.404 4.263 0.171 - 3TET C56 102 4.404 4.211 0.039 - 3TET C57 103 4.284 3.868 0.105 - 3TET C58 104 4.360 3.776 0.024 - 3TET C59 105 4.338 3.641 0.030 - 3TET C60 106 4.230 3.591 0.106 - 3TET C61 107 4.145 3.682 0.173 - 3TET C62 108 4.167 3.823 0.170 - 3TET C63 109 4.027 3.633 0.243 - 3TET N3 110 3.902 3.698 0.189 - 3TET C64 111 4.032 3.657 0.390 - 3TET C65 112 4.453 4.039 -0.211 - 3TET C66 113 4.440 3.988 -0.340 - 3TET H39 114 4.107 3.925 -0.326 - 3TET H40 115 4.136 3.999 -0.106 - 3TET H41 116 4.310 3.995 0.343 - 3TET H42 117 4.398 4.437 0.379 - 3TET H43 118 4.321 4.399 0.530 - 3TET H44 119 4.224 4.384 0.378 - 3TET H45 120 4.436 4.366 0.180 - 3TET H46 121 4.432 4.277 -0.042 - 3TET H47 122 4.452 3.807 -0.025 - 3TET H48 123 4.398 3.568 -0.024 - 3TET H49 124 4.216 3.484 0.116 - 3TET H50 125 4.106 3.891 0.227 - 3TET H51 126 4.018 3.525 0.226 - 3TET H52 127 3.893 3.800 0.193 - 3TET H53 128 3.939 3.616 0.431 - 3TET H54 129 4.051 3.761 0.418 - 3TET H55 130 4.122 3.611 0.430 - 3TET H56 131 4.552 4.060 -0.170 - 3TET H57 132 4.527 3.983 -0.405 - 4TET C67 133 3.815 3.634 0.103 - 4TET O7 134 3.821 3.510 0.092 - 4TET C68 135 3.722 3.710 0.018 - 4TET C69 136 3.603 3.660 -0.034 - 4TET C70 137 3.526 3.739 -0.120 - 4TET C71 138 3.561 3.869 -0.160 - 4TET C72 139 3.486 3.945 -0.258 - 4TET C73 140 3.445 4.082 -0.235 - 4TET C74 141 3.363 4.138 -0.332 - 4TET C75 142 3.332 4.072 -0.454 - 4TET O8 143 3.261 4.148 -0.541 - 4TET C76 144 3.250 4.100 -0.676 - 4TET C77 145 3.380 3.949 -0.475 - 4TET C78 146 3.456 3.884 -0.379 - 4TET C79 147 3.466 4.163 -0.107 - 4TET C80 148 3.519 4.297 -0.115 - 4TET C81 149 3.555 4.356 0.010 - 4TET C82 150 3.538 4.287 0.128 - 4TET C83 151 3.484 4.156 0.132 - 4TET C84 152 3.456 4.102 0.012 - 4TET C85 153 3.474 4.070 0.265 - 4TET N4 154 3.589 3.983 0.247 - 4TET C86 155 3.348 3.999 0.288 - 4TET C87 156 3.677 3.922 -0.103 - 4TET C88 157 3.754 3.844 -0.014 - 4TET H58 158 3.566 3.560 -0.014 - 4TET H59 159 3.439 3.692 -0.166 - 4TET H60 160 3.326 4.238 -0.314 - 4TET H61 161 3.350 4.080 -0.714 - 4TET H62 162 3.198 4.172 -0.740 - 4TET H63 163 3.196 4.006 -0.677 - 4TET H64 164 3.371 3.900 -0.571 - 4TET H65 165 3.504 3.790 -0.406 - 4TET H66 166 3.543 4.349 -0.206 - 4TET H67 167 3.616 4.446 0.008 - 4TET H68 168 3.580 4.333 0.217 - 4TET H69 169 3.411 4.003 0.016 - 4TET H70 170 3.478 4.144 0.345 - 4TET H71 171 3.607 3.948 0.152 - 4TET H72 172 3.334 3.919 0.214 - 4TET H73 173 3.266 4.069 0.274 - 4TET H74 174 3.353 3.962 0.390 - 4TET H75 175 3.718 4.022 -0.117 - 4TET H76 176 3.846 3.886 0.027 - 5CAP C89 177 3.648 2.815 0.878 - 5CAP O9 178 3.712 2.798 0.752 - 5CAP H77 179 3.592 2.908 0.894 - 5CAP H78 180 3.727 2.804 0.954 - 5CAP H79 181 3.574 2.736 0.887 - 6CAP C90 182 3.927 4.211 0.377 - 6CAP C91 183 3.830 4.144 0.476 - 6CAP C92 184 3.795 4.247 0.584 - 6CAP C93 185 3.904 4.034 0.546 - 6CAP O10 186 3.710 4.098 0.417 - 6CAP C94 187 3.711 4.010 0.316 - 6CAP O11 188 3.808 3.948 0.272 - 6CAP H80 189 3.887 4.306 0.340 - 6CAP H81 190 3.950 4.148 0.290 - 6CAP H82 191 4.024 4.230 0.426 - 6CAP H83 192 3.880 4.314 0.605 - 6CAP H84 193 3.767 4.198 0.676 - 6CAP H85 194 3.708 4.306 0.552 - 6CAP H86 195 3.979 4.064 0.620 - 6CAP H87 196 3.836 3.963 0.596 - 6CAP H88 197 3.958 3.981 0.467 - 4.32224 4.32224 4.32224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102200.0 - 197 - 1TET C1 1 3.723 2.959 0.538 - 1TET O1 2 3.738 3.041 0.630 - 1TET C2 3 3.833 2.901 0.467 - 1TET C3 4 3.957 2.962 0.464 - 1TET C4 5 4.068 2.907 0.397 - 1TET C5 6 4.054 2.789 0.320 - 1TET C6 7 4.162 2.743 0.231 - 1TET C7 8 4.219 2.828 0.135 - 1TET C8 9 4.319 2.776 0.047 - 1TET C9 10 4.352 2.638 0.055 - 1TET O2 11 4.442 2.589 -0.036 - 1TET C10 12 4.488 2.451 -0.025 - 1TET C11 13 4.296 2.559 0.154 - 1TET C12 14 4.200 2.612 0.238 - 1TET C13 15 4.190 2.973 0.112 - 1TET C14 16 4.292 3.068 0.101 - 1TET C15 17 4.259 3.201 0.087 - 1TET C16 18 4.123 3.240 0.073 - 1TET C17 19 4.023 3.145 0.082 - 1TET C18 20 4.058 3.015 0.105 - 1TET C19 21 3.873 3.183 0.072 - 1TET N1 22 3.843 3.267 -0.041 - 1TET C20 23 3.818 3.254 0.195 - 1TET C21 24 3.931 2.725 0.326 - 1TET C22 25 3.818 2.785 0.396 - 1TET H1 26 3.979 3.059 0.510 - 1TET H2 27 4.164 2.959 0.393 - 1TET H3 28 4.362 2.829 -0.037 - 1TET H4 29 4.555 2.419 -0.106 - 1TET H5 30 4.412 2.373 -0.013 - 1TET H6 31 4.557 2.443 0.059 - 1TET H7 32 4.323 2.454 0.167 - 1TET H8 33 4.158 2.549 0.315 - 1TET H9 34 4.398 3.046 0.111 - 1TET H10 35 4.344 3.269 0.089 - 1TET H11 36 4.090 3.344 0.068 - 1TET H12 37 3.977 2.944 0.097 - 1TET H13 38 3.821 3.086 0.062 - 1TET H14 39 3.868 3.366 -0.036 - 1TET H15 40 3.711 3.274 0.194 - 1TET H16 41 3.862 3.354 0.198 - 1TET H17 42 3.842 3.199 0.287 - 1TET H18 43 3.914 2.633 0.271 - 1TET H19 44 3.720 2.739 0.390 - 2TET C23 45 3.753 3.236 -0.140 - 2TET O3 46 3.693 3.130 -0.135 - 2TET C24 47 3.739 3.328 -0.251 - 2TET C25 48 3.835 3.428 -0.268 - 2TET C26 49 3.830 3.521 -0.377 - 2TET C27 50 3.725 3.514 -0.470 - 2TET C28 51 3.717 3.610 -0.577 - 2TET C29 52 3.817 3.622 -0.677 - 2TET C30 53 3.798 3.718 -0.783 - 2TET C31 54 3.682 3.795 -0.789 - 2TET O4 55 3.655 3.894 -0.878 - 2TET C32 56 3.745 3.921 -0.990 - 2TET C33 57 3.586 3.777 -0.692 - 2TET C34 58 3.605 3.690 -0.588 - 2TET C35 59 3.936 3.536 -0.671 - 2TET C36 60 3.927 3.394 -0.674 - 2TET C37 61 4.045 3.318 -0.665 - 2TET C38 62 4.170 3.378 -0.667 - 2TET C39 63 4.178 3.519 -0.671 - 2TET C40 64 4.064 3.598 -0.667 - 2TET C41 65 4.319 3.580 -0.677 - 2TET N2 66 4.321 3.654 -0.553 - 2TET C42 67 4.329 3.666 -0.801 - 2TET C43 68 3.623 3.412 -0.447 - 2TET C44 69 3.635 3.326 -0.340 - 2TET H20 70 3.919 3.446 -0.202 - 2TET H21 71 3.903 3.601 -0.388 - 2TET H22 72 3.873 3.721 -0.862 - 2TET H23 73 3.712 4.018 -1.029 - 2TET H24 74 3.749 3.846 -1.069 - 2TET H25 75 3.844 3.930 -0.947 - 2TET H26 76 3.494 3.834 -0.698 - 2TET H27 77 3.531 3.686 -0.509 - 2TET H28 78 3.832 3.341 -0.669 - 2TET H29 79 4.034 3.209 -0.663 - 2TET H30 80 4.261 3.319 -0.672 - 2TET H31 81 4.080 3.705 -0.659 - 2TET H32 82 4.389 3.495 -0.675 - 2TET H33 83 4.245 3.650 -0.487 - 2TET H34 84 4.291 3.767 -0.783 - 2TET H35 85 4.275 3.625 -0.887 - 2TET H36 86 4.433 3.683 -0.832 - 2TET H37 87 3.538 3.396 -0.512 - 2TET H38 88 3.561 3.248 -0.320 - 3TET C45 89 4.432 3.728 -0.505 - 3TET O5 90 4.535 3.732 -0.575 - 3TET C46 91 4.421 3.796 -0.376 - 3TET C47 92 4.305 3.787 -0.295 - 3TET C48 93 4.280 3.860 -0.183 - 3TET C49 94 4.377 3.945 -0.138 - 3TET C50 95 4.353 4.022 -0.016 - 3TET C51 96 4.312 3.971 0.110 - 3TET C52 97 4.299 4.064 0.219 - 3TET C53 98 4.310 4.202 0.197 - 3TET O6 99 4.295 4.277 0.305 - 3TET C54 100 4.252 4.409 0.283 - 3TET C55 101 4.343 4.246 0.067 - 3TET C56 102 4.374 4.154 -0.036 - 3TET C57 103 4.287 3.827 0.143 - 3TET C58 104 4.381 3.730 0.120 - 3TET C59 105 4.344 3.594 0.140 - 3TET C60 106 4.218 3.557 0.205 - 3TET C61 107 4.128 3.664 0.238 - 3TET C62 108 4.165 3.796 0.204 - 3TET C63 109 3.992 3.629 0.282 - 3TET N3 110 3.887 3.705 0.215 - 3TET C64 111 3.985 3.653 0.434 - 3TET C65 112 4.504 3.946 -0.207 - 3TET C66 113 4.522 3.880 -0.328 - 3TET H39 114 4.215 3.733 -0.326 - 3TET H40 115 4.193 3.839 -0.123 - 3TET H41 116 4.268 4.031 0.318 - 3TET H42 117 4.189 4.439 0.367 - 3TET H43 118 4.198 4.421 0.189 - 3TET H44 119 4.338 4.477 0.277 - 3TET H45 120 4.371 4.349 0.055 - 3TET H46 121 4.398 4.192 -0.136 - 3TET H47 122 4.475 3.758 0.072 - 3TET H48 123 4.418 3.525 0.101 - 3TET H49 124 4.186 3.458 0.236 - 3TET H50 125 4.100 3.881 0.226 - 3TET H51 126 3.979 3.521 0.268 - 3TET H52 127 3.840 3.783 0.263 - 3TET H53 128 3.893 3.609 0.474 - 3TET H54 129 3.990 3.756 0.471 - 3TET H55 130 4.070 3.601 0.480 - 3TET H56 131 4.589 4.001 -0.166 - 3TET H57 132 4.615 3.883 -0.383 - 4TET C67 133 3.828 3.653 0.107 - 4TET O7 134 3.862 3.558 0.043 - 4TET C68 135 3.684 3.697 0.086 - 4TET C69 136 3.598 3.749 0.180 - 4TET C70 137 3.467 3.788 0.154 - 4TET C71 138 3.417 3.773 0.025 - 4TET C72 139 3.285 3.821 -0.012 - 4TET C73 140 3.252 3.956 -0.061 - 4TET C74 141 3.120 3.984 -0.095 - 4TET C75 142 3.020 3.880 -0.102 - 4TET O8 143 2.892 3.894 -0.147 - 4TET C76 144 2.867 4.005 -0.232 - 4TET C77 145 3.058 3.752 -0.055 - 4TET C78 146 3.187 3.731 -0.014 - 4TET C79 147 3.355 4.066 -0.072 - 4TET C80 148 3.373 4.147 -0.184 - 4TET C81 149 3.467 4.256 -0.182 - 4TET C82 150 3.546 4.281 -0.065 - 4TET C83 151 3.534 4.199 0.047 - 4TET C84 152 3.433 4.097 0.045 - 4TET C85 153 3.619 4.221 0.171 - 4TET N4 154 3.665 4.095 0.221 - 4TET C86 155 3.525 4.275 0.277 - 4TET C87 156 3.501 3.726 -0.071 - 4TET C88 157 3.633 3.686 -0.042 - 4TET H58 158 3.634 3.755 0.282 - 4TET H59 159 3.403 3.822 0.235 - 4TET H60 160 3.104 4.087 -0.122 - 4TET H61 161 2.959 4.029 -0.286 - 4TET H62 162 2.841 4.091 -0.169 - 4TET H63 163 2.780 3.981 -0.293 - 4TET H64 164 2.973 3.685 -0.046 - 4TET H65 165 3.206 3.629 0.021 - 4TET H66 166 3.318 4.129 -0.276 - 4TET H67 167 3.469 4.320 -0.269 - 4TET H68 168 3.625 4.356 -0.071 - 4TET H69 169 3.412 4.038 0.135 - 4TET H70 170 3.704 4.284 0.145 - 4TET H71 171 3.658 4.013 0.160 - 4TET H72 172 3.437 4.211 0.288 - 4TET H73 173 3.497 4.378 0.252 - 4TET H74 174 3.573 4.276 0.376 - 4TET H75 175 3.465 3.720 -0.173 - 4TET H76 176 3.691 3.653 -0.128 - 5CAP C89 177 3.485 2.980 0.562 - 5CAP O9 178 3.598 2.908 0.512 - 5CAP H77 179 3.484 3.086 0.535 - 5CAP H78 180 3.482 2.982 0.672 - 5CAP H79 181 3.388 2.942 0.528 - 6CAP C90 182 4.019 4.100 0.473 - 6CAP C91 183 3.882 4.151 0.515 - 6CAP C92 184 3.896 4.286 0.590 - 6CAP C93 185 3.815 4.052 0.619 - 6CAP O10 186 3.796 4.181 0.403 - 6CAP C94 187 3.741 4.078 0.332 - 6CAP O11 188 3.779 3.961 0.339 - 6CAP H80 189 4.081 4.103 0.562 - 6CAP H81 190 4.057 4.168 0.396 - 6CAP H82 191 4.011 4.001 0.427 - 6CAP H83 192 3.796 4.325 0.613 - 6CAP H84 193 3.943 4.359 0.523 - 6CAP H85 194 3.961 4.276 0.677 - 6CAP H86 195 3.880 4.034 0.705 - 6CAP H87 196 3.717 4.091 0.650 - 6CAP H88 197 3.800 3.953 0.574 - 4.31781 4.31781 4.31781 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102400.0 - 197 - 1TET C1 1 3.660 2.728 0.594 - 1TET O1 2 3.684 2.799 0.695 - 1TET C2 3 3.763 2.724 0.486 - 1TET C3 4 3.884 2.805 0.482 - 1TET C4 5 3.984 2.785 0.382 - 1TET C5 6 3.962 2.692 0.274 - 1TET C6 7 4.077 2.665 0.184 - 1TET C7 8 4.151 2.766 0.114 - 1TET C8 9 4.269 2.729 0.044 - 1TET C9 10 4.310 2.596 0.043 - 1TET O2 11 4.429 2.573 -0.026 - 1TET C10 12 4.512 2.455 0.004 - 1TET C11 13 4.238 2.494 0.109 - 1TET C12 14 4.127 2.531 0.183 - 1TET C13 15 4.122 2.913 0.117 - 1TET C14 16 4.227 3.006 0.145 - 1TET C15 17 4.200 3.141 0.155 - 1TET C16 18 4.069 3.189 0.143 - 1TET C17 19 3.960 3.098 0.123 - 1TET C18 20 3.993 2.962 0.116 - 1TET C19 21 3.815 3.147 0.111 - 1TET N1 22 3.809 3.247 0.000 - 1TET C20 23 3.764 3.206 0.241 - 1TET C21 24 3.842 2.626 0.273 - 1TET C22 25 3.750 2.636 0.376 - 1TET H1 26 3.904 2.869 0.568 - 1TET H2 27 4.077 2.841 0.388 - 1TET H3 28 4.330 2.803 -0.006 - 1TET H4 29 4.472 2.355 -0.017 - 1TET H5 30 4.532 2.460 0.111 - 1TET H6 31 4.608 2.472 -0.045 - 1TET H7 32 4.262 2.388 0.105 - 1TET H8 33 4.073 2.455 0.237 - 1TET H9 34 4.331 2.982 0.157 - 1TET H10 35 4.286 3.205 0.173 - 1TET H11 36 4.049 3.296 0.148 - 1TET H12 37 3.915 2.888 0.102 - 1TET H13 38 3.753 3.059 0.092 - 1TET H14 39 3.861 3.332 0.020 - 1TET H15 40 3.663 3.249 0.232 - 1TET H16 41 3.834 3.280 0.279 - 1TET H17 42 3.762 3.131 0.320 - 1TET H18 43 3.820 2.553 0.195 - 1TET H19 44 3.664 2.571 0.363 - 2TET C23 45 3.731 3.236 -0.118 - 2TET O3 46 3.669 3.134 -0.138 - 2TET C24 47 3.718 3.351 -0.209 - 2TET C25 48 3.814 3.456 -0.214 - 2TET C26 49 3.806 3.562 -0.307 - 2TET C27 50 3.696 3.562 -0.394 - 2TET C28 51 3.683 3.674 -0.497 - 2TET C29 52 3.784 3.713 -0.584 - 2TET C30 53 3.761 3.820 -0.670 - 2TET C31 54 3.637 3.883 -0.677 - 2TET O4 55 3.629 3.992 -0.763 - 2TET C32 56 3.525 4.087 -0.736 - 2TET C33 57 3.534 3.840 -0.590 - 2TET C34 58 3.559 3.732 -0.503 - 2TET C35 59 3.914 3.641 -0.599 - 2TET C36 60 3.917 3.500 -0.603 - 2TET C37 61 4.042 3.433 -0.602 - 2TET C38 62 4.161 3.508 -0.611 - 2TET C39 63 4.159 3.648 -0.615 - 2TET C40 64 4.038 3.713 -0.603 - 2TET C41 65 4.285 3.731 -0.626 - 2TET N2 66 4.306 3.795 -0.502 - 2TET C42 67 4.282 3.840 -0.734 - 2TET C43 68 3.599 3.469 -0.389 - 2TET C44 69 3.606 3.364 -0.298 - 2TET H20 70 3.899 3.453 -0.146 - 2TET H21 71 3.884 3.638 -0.313 - 2TET H22 72 3.829 3.850 -0.748 - 2TET H23 73 3.539 4.178 -0.795 - 2TET H24 74 3.540 4.125 -0.634 - 2TET H25 75 3.425 4.042 -0.746 - 2TET H26 76 3.437 3.886 -0.578 - 2TET H27 77 3.479 3.703 -0.437 - 2TET H28 78 3.823 3.446 -0.608 - 2TET H29 79 4.042 3.324 -0.598 - 2TET H30 80 4.255 3.454 -0.616 - 2TET H31 81 4.034 3.822 -0.592 - 2TET H32 82 4.363 3.659 -0.649 - 2TET H33 83 4.232 3.851 -0.461 - 2TET H34 84 4.205 3.911 -0.704 - 2TET H35 85 4.259 3.797 -0.832 - 2TET H36 86 4.384 3.878 -0.745 - 2TET H37 87 3.524 3.469 -0.468 - 2TET H38 88 3.518 3.299 -0.296 - 3TET C45 89 4.421 3.805 -0.427 - 3TET O5 90 4.522 3.741 -0.462 - 3TET C46 91 4.422 3.883 -0.307 - 3TET C47 92 4.306 3.901 -0.227 - 3TET C48 93 4.299 3.979 -0.114 - 3TET C49 94 4.417 4.049 -0.075 - 3TET C50 95 4.409 4.127 0.047 - 3TET C51 96 4.358 4.066 0.164 - 3TET C52 97 4.338 4.137 0.281 - 3TET C53 98 4.368 4.275 0.286 - 3TET O6 99 4.346 4.337 0.405 - 3TET C54 100 4.377 4.476 0.420 - 3TET C55 101 4.428 4.337 0.174 - 3TET C56 102 4.444 4.262 0.057 - 3TET C57 103 4.343 3.921 0.180 - 3TET C58 104 4.452 3.829 0.169 - 3TET C59 105 4.426 3.693 0.206 - 3TET C60 106 4.304 3.653 0.247 - 3TET C61 107 4.196 3.742 0.266 - 3TET C62 108 4.217 3.877 0.228 - 3TET C63 109 4.059 3.699 0.321 - 3TET N3 110 3.953 3.725 0.228 - 3TET C64 111 4.032 3.774 0.445 - 3TET C65 112 4.533 4.039 -0.151 - 3TET C66 113 4.534 3.953 -0.266 - 3TET H39 114 4.221 3.838 -0.250 - 3TET H40 115 4.207 3.976 -0.056 - 3TET H41 116 4.303 4.086 0.370 - 3TET H42 117 4.356 4.511 0.522 - 3TET H43 118 4.312 4.537 0.356 - 3TET H44 119 4.478 4.503 0.387 - 3TET H45 120 4.456 4.441 0.170 - 3TET H46 121 4.497 4.310 -0.025 - 3TET H47 122 4.551 3.862 0.139 - 3TET H48 123 4.512 3.627 0.197 - 3TET H49 124 4.284 3.547 0.266 - 3TET H50 125 4.135 3.948 0.230 - 3TET H51 126 4.059 3.591 0.340 - 3TET H52 127 3.939 3.822 0.202 - 3TET H53 128 4.127 3.766 0.499 - 3TET H54 129 3.957 3.730 0.511 - 3TET H55 130 4.001 3.878 0.427 - 3TET H56 131 4.620 4.093 -0.115 - 3TET H57 132 4.631 3.938 -0.313 - 4TET C67 133 3.879 3.622 0.170 - 4TET O7 134 3.903 3.501 0.200 - 4TET C68 135 3.763 3.649 0.090 - 4TET C69 136 3.647 3.564 0.103 - 4TET C70 137 3.529 3.590 0.031 - 4TET C71 138 3.522 3.703 -0.058 - 4TET C72 139 3.399 3.723 -0.133 - 4TET C73 140 3.332 3.851 -0.148 - 4TET C74 141 3.201 3.859 -0.211 - 4TET C75 142 3.136 3.751 -0.256 - 4TET O8 143 3.024 3.778 -0.328 - 4TET C76 144 2.927 3.674 -0.342 - 4TET C77 145 3.193 3.627 -0.233 - 4TET C78 146 3.327 3.616 -0.186 - 4TET C79 147 3.383 3.978 -0.089 - 4TET C80 148 3.369 4.100 -0.164 - 4TET C81 149 3.417 4.221 -0.114 - 4TET C82 150 3.481 4.221 0.012 - 4TET C83 151 3.479 4.109 0.093 - 4TET C84 152 3.427 3.988 0.044 - 4TET C85 153 3.526 4.129 0.236 - 4TET N4 154 3.645 4.041 0.256 - 4TET C86 155 3.410 4.093 0.340 - 4TET C87 156 3.637 3.786 -0.061 - 4TET C88 157 3.751 3.758 0.014 - 4TET H58 158 3.649 3.474 0.163 - 4TET H59 159 3.445 3.524 0.047 - 4TET H60 160 3.149 3.953 -0.203 - 4TET H61 161 2.928 3.619 -0.247 - 4TET H62 162 2.948 3.599 -0.418 - 4TET H63 163 2.830 3.722 -0.359 - 4TET H64 164 3.138 3.539 -0.265 - 4TET H65 165 3.368 3.517 -0.173 - 4TET H66 166 3.334 4.089 -0.266 - 4TET H67 167 3.416 4.310 -0.176 - 4TET H68 168 3.517 4.312 0.058 - 4TET H69 169 3.417 3.901 0.108 - 4TET H70 170 3.553 4.232 0.259 - 4TET H71 171 3.635 3.943 0.281 - 4TET H72 172 3.447 4.130 0.436 - 4TET H73 173 3.394 3.985 0.340 - 4TET H74 174 3.323 4.153 0.311 - 4TET H75 175 3.637 3.874 -0.127 - 4TET H76 176 3.836 3.825 0.008 - 5CAP C89 177 3.441 2.662 0.676 - 5CAP O9 178 3.553 2.649 0.580 - 5CAP H77 179 3.361 2.596 0.643 - 5CAP H78 180 3.412 2.767 0.687 - 5CAP H79 181 3.475 2.635 0.776 - 6CAP C90 182 3.970 4.164 -0.004 - 6CAP C91 183 3.919 4.250 0.113 - 6CAP C92 184 3.901 4.387 0.049 - 6CAP C93 185 4.025 4.264 0.218 - 6CAP O10 186 3.793 4.209 0.169 - 6CAP C94 187 3.769 4.080 0.208 - 6CAP O11 188 3.851 3.985 0.218 - 6CAP H80 189 4.055 4.212 -0.055 - 6CAP H81 190 3.896 4.161 -0.083 - 6CAP H82 191 3.994 4.062 0.029 - 6CAP H83 192 3.871 4.454 0.131 - 6CAP H84 193 3.828 4.389 -0.033 - 6CAP H85 194 3.996 4.421 0.008 - 6CAP H86 195 4.042 4.163 0.257 - 6CAP H87 196 4.116 4.304 0.172 - 6CAP H88 197 3.994 4.333 0.296 - 4.32147 4.32147 4.32147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 103200.0 - 197 - 1TET C1 1 4.404 3.072 0.724 - 1TET O1 2 4.318 3.123 0.797 - 1TET C2 3 4.343 2.994 0.609 - 1TET C3 4 4.204 2.987 0.576 - 1TET C4 5 4.166 2.898 0.472 - 1TET C5 6 4.252 2.825 0.393 - 1TET C6 7 4.205 2.735 0.282 - 1TET C7 8 4.106 2.770 0.192 - 1TET C8 9 4.064 2.679 0.100 - 1TET C9 10 4.118 2.548 0.093 - 1TET O2 11 4.059 2.471 -0.005 - 1TET C10 12 4.110 2.336 -0.012 - 1TET C11 13 4.218 2.515 0.179 - 1TET C12 14 4.263 2.610 0.272 - 1TET C13 15 4.047 2.905 0.170 - 1TET C14 16 4.126 3.017 0.176 - 1TET C15 17 4.079 3.143 0.154 - 1TET C16 18 3.942 3.166 0.119 - 1TET C17 19 3.855 3.059 0.119 - 1TET C18 20 3.910 2.933 0.140 - 1TET C19 21 3.707 3.075 0.089 - 1TET N1 22 3.690 3.156 -0.029 - 1TET C20 23 3.641 3.158 0.205 - 1TET C21 24 4.389 2.834 0.423 - 1TET C22 25 4.427 2.918 0.528 - 1TET H1 26 4.126 3.031 0.636 - 1TET H2 27 4.059 2.895 0.453 - 1TET H3 28 3.994 2.688 0.019 - 1TET H4 29 4.216 2.338 -0.037 - 1TET H5 30 4.049 2.287 -0.089 - 1TET H6 31 4.094 2.282 0.082 - 1TET H7 32 4.279 2.425 0.174 - 1TET H8 33 4.338 2.581 0.346 - 1TET H9 34 4.234 3.003 0.188 - 1TET H10 35 4.144 3.230 0.151 - 1TET H11 36 3.905 3.265 0.097 - 1TET H12 37 3.841 2.849 0.132 - 1TET H13 38 3.645 2.986 0.089 - 1TET H14 39 3.715 3.254 -0.017 - 1TET H15 40 3.694 3.253 0.225 - 1TET H16 41 3.649 3.095 0.294 - 1TET H17 42 3.539 3.186 0.181 - 1TET H18 43 4.458 2.770 0.368 - 1TET H19 44 4.533 2.928 0.551 - 2TET C23 45 3.669 3.109 -0.160 - 2TET O3 46 3.656 2.992 -0.181 - 2TET C24 47 3.658 3.204 -0.273 - 2TET C25 48 3.689 3.341 -0.257 - 2TET C26 49 3.665 3.434 -0.357 - 2TET C27 50 3.614 3.398 -0.480 - 2TET C28 51 3.594 3.496 -0.592 - 2TET C29 52 3.691 3.583 -0.649 - 2TET C30 53 3.647 3.673 -0.748 - 2TET C31 54 3.516 3.684 -0.790 - 2TET O4 55 3.492 3.768 -0.900 - 2TET C32 56 3.362 3.807 -0.937 - 2TET C33 57 3.421 3.597 -0.730 - 2TET C34 58 3.464 3.504 -0.629 - 2TET C35 59 3.835 3.581 -0.621 - 2TET C36 60 3.900 3.451 -0.600 - 2TET C37 61 4.037 3.448 -0.579 - 2TET C38 62 4.113 3.565 -0.580 - 2TET C39 63 4.048 3.691 -0.586 - 2TET C40 64 3.912 3.696 -0.608 - 2TET C41 65 4.139 3.807 -0.589 - 2TET N2 66 4.148 3.860 -0.454 - 2TET C42 67 4.108 3.920 -0.686 - 2TET C43 68 3.589 3.261 -0.504 - 2TET C44 69 3.615 3.169 -0.405 - 2TET H20 70 3.733 3.383 -0.167 - 2TET H21 71 3.692 3.539 -0.347 - 2TET H22 72 3.723 3.736 -0.792 - 2TET H23 73 3.370 3.882 -1.015 - 2TET H24 74 3.318 3.857 -0.851 - 2TET H25 75 3.294 3.724 -0.958 - 2TET H26 76 3.315 3.589 -0.757 - 2TET H27 77 3.386 3.438 -0.590 - 2TET H28 78 3.847 3.358 -0.601 - 2TET H29 79 4.076 3.347 -0.568 - 2TET H30 80 4.221 3.555 -0.581 - 2TET H31 81 3.861 3.792 -0.617 - 2TET H32 82 4.237 3.768 -0.616 - 2TET H33 83 4.075 3.829 -0.388 - 2TET H34 84 4.091 4.013 -0.632 - 2TET H35 85 4.023 3.901 -0.754 - 2TET H36 86 4.194 3.934 -0.752 - 2TET H37 87 3.569 3.231 -0.607 - 2TET H38 88 3.608 3.062 -0.426 - 3TET C45 89 4.248 3.922 -0.395 - 3TET O5 90 4.351 3.946 -0.461 - 3TET C46 91 4.251 3.937 -0.249 - 3TET C47 92 4.140 3.927 -0.166 - 3TET C48 93 4.150 3.940 -0.026 - 3TET C49 94 4.268 3.995 0.031 - 3TET C50 95 4.282 4.020 0.177 - 3TET C51 96 4.217 3.934 0.275 - 3TET C52 97 4.220 3.974 0.411 - 3TET C53 98 4.283 4.093 0.453 - 3TET O6 99 4.302 4.141 0.578 - 3TET C54 100 4.275 4.051 0.690 - 3TET C55 101 4.346 4.172 0.352 - 3TET C56 102 4.337 4.142 0.222 - 3TET C57 103 4.168 3.801 0.249 - 3TET C58 104 4.237 3.721 0.161 - 3TET C59 105 4.198 3.594 0.135 - 3TET C60 106 4.085 3.538 0.193 - 3TET C61 107 4.004 3.622 0.267 - 3TET C62 108 4.050 3.748 0.303 - 3TET C63 109 3.866 3.565 0.296 - 3TET N3 110 3.780 3.631 0.199 - 3TET C64 111 3.826 3.589 0.445 - 3TET C65 112 4.378 4.004 -0.051 - 3TET C66 113 4.370 3.982 -0.190 - 3TET H39 114 4.046 3.908 -0.217 - 3TET H40 115 4.069 3.917 0.041 - 3TET H41 116 4.175 3.910 0.485 - 3TET H42 117 4.284 4.094 0.790 - 3TET H43 118 4.346 3.967 0.678 - 3TET H44 119 4.172 4.014 0.685 - 3TET H45 120 4.399 4.263 0.378 - 3TET H46 121 4.384 4.201 0.143 - 3TET H47 122 4.331 3.762 0.127 - 3TET H48 123 4.262 3.534 0.072 - 3TET H49 124 4.060 3.438 0.161 - 3TET H50 125 3.987 3.809 0.369 - 3TET H51 126 3.868 3.456 0.297 - 3TET H52 127 3.776 3.732 0.210 - 3TET H53 128 3.897 3.546 0.517 - 3TET H54 129 3.732 3.535 0.464 - 3TET H55 130 3.817 3.694 0.470 - 3TET H56 131 4.470 4.044 -0.010 - 3TET H57 132 4.464 4.002 -0.242 - 4TET C67 133 3.725 3.578 0.082 - 4TET O7 134 3.718 3.458 0.073 - 4TET C68 135 3.677 3.673 -0.024 - 4TET C69 136 3.558 3.637 -0.096 - 4TET C70 137 3.508 3.731 -0.194 - 4TET C71 138 3.573 3.856 -0.210 - 4TET C72 139 3.539 3.949 -0.327 - 4TET C73 140 3.541 4.094 -0.322 - 4TET C74 141 3.518 4.162 -0.440 - 4TET C75 142 3.512 4.100 -0.567 - 4TET O8 143 3.482 4.184 -0.673 - 4TET C76 144 3.554 4.154 -0.795 - 4TET C77 145 3.516 3.964 -0.574 - 4TET C78 146 3.533 3.890 -0.454 - 4TET C79 147 3.551 4.169 -0.194 - 4TET C80 148 3.627 4.288 -0.181 - 4TET C81 149 3.634 4.357 -0.060 - 4TET C82 150 3.575 4.299 0.047 - 4TET C83 151 3.498 4.178 0.050 - 4TET C84 152 3.488 4.119 -0.078 - 4TET C85 153 3.446 4.124 0.179 - 4TET N4 154 3.529 4.015 0.228 - 4TET C86 155 3.298 4.071 0.174 - 4TET C87 156 3.684 3.886 -0.130 - 4TET C88 157 3.736 3.796 -0.038 - 4TET H58 158 3.515 3.538 -0.088 - 4TET H59 159 3.419 3.703 -0.249 - 4TET H60 160 3.518 4.270 -0.438 - 4TET H61 161 3.662 4.173 -0.788 - 4TET H62 162 3.526 4.229 -0.871 - 4TET H63 163 3.533 4.054 -0.834 - 4TET H64 164 3.506 3.913 -0.670 - 4TET H65 165 3.530 3.783 -0.470 - 4TET H66 166 3.682 4.331 -0.266 - 4TET H67 167 3.687 4.451 -0.052 - 4TET H68 168 3.593 4.353 0.140 - 4TET H69 169 3.422 4.033 -0.085 - 4TET H70 170 3.456 4.207 0.250 - 4TET H71 171 3.518 3.933 0.168 - 4TET H72 172 3.298 3.975 0.121 - 4TET H73 173 3.234 4.144 0.123 - 4TET H74 174 3.259 4.073 0.275 - 4TET H75 175 3.742 3.979 -0.137 - 4TET H76 176 3.825 3.826 0.016 - 5CAP C89 177 4.587 3.162 0.845 - 5CAP O9 178 4.535 3.074 0.745 - 5CAP H77 179 4.579 3.268 0.819 - 5CAP H78 180 4.692 3.135 0.859 - 5CAP H79 181 4.536 3.153 0.942 - 6CAP C90 182 3.834 4.327 0.359 - 6CAP C91 183 3.833 4.176 0.340 - 6CAP C92 184 3.881 4.117 0.470 - 6CAP C93 185 3.929 4.139 0.223 - 6CAP O10 186 3.699 4.154 0.303 - 6CAP C94 187 3.658 4.034 0.267 - 6CAP O11 188 3.722 3.926 0.274 - 6CAP H80 189 3.771 4.349 0.446 - 6CAP H81 190 3.785 4.380 0.276 - 6CAP H82 191 3.933 4.369 0.379 - 6CAP H83 192 3.990 4.131 0.478 - 6CAP H84 193 3.862 4.010 0.482 - 6CAP H85 194 3.830 4.166 0.555 - 6CAP H86 195 3.951 4.032 0.224 - 6CAP H87 196 3.877 4.164 0.130 - 6CAP H88 197 4.022 4.197 0.239 - 4.32356 4.32356 4.32356 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104000.0 - 197 - 1TET C1 1 4.377 3.018 0.714 - 1TET O1 2 4.320 3.125 0.749 - 1TET C2 3 4.323 2.938 0.600 - 1TET C3 4 4.196 2.964 0.550 - 1TET C4 5 4.138 2.886 0.452 - 1TET C5 6 4.209 2.785 0.395 - 1TET C6 7 4.147 2.700 0.291 - 1TET C7 8 4.071 2.750 0.185 - 1TET C8 9 4.010 2.661 0.097 - 1TET C9 10 4.027 2.520 0.108 - 1TET O2 11 3.966 2.426 0.030 - 1TET C10 12 3.866 2.458 -0.065 - 1TET C11 13 4.099 2.477 0.213 - 1TET C12 14 4.162 2.561 0.300 - 1TET C13 15 4.050 2.900 0.164 - 1TET C14 16 4.168 2.981 0.154 - 1TET C15 17 4.141 3.116 0.130 - 1TET C16 18 4.007 3.167 0.111 - 1TET C17 19 3.892 3.084 0.124 - 1TET C18 20 3.923 2.949 0.155 - 1TET C19 21 3.748 3.125 0.102 - 1TET N1 22 3.737 3.194 -0.025 - 1TET C20 23 3.709 3.216 0.218 - 1TET C21 24 4.331 2.739 0.449 - 1TET C22 25 4.391 2.823 0.548 - 1TET H1 26 4.141 3.049 0.589 - 1TET H2 27 4.039 2.907 0.414 - 1TET H3 28 3.947 2.698 0.018 - 1TET H4 29 3.775 2.498 -0.021 - 1TET H5 30 3.839 2.368 -0.122 - 1TET H6 31 3.906 2.530 -0.135 - 1TET H7 32 4.115 2.370 0.221 - 1TET H8 33 4.224 2.517 0.378 - 1TET H9 34 4.267 2.941 0.170 - 1TET H10 35 4.222 3.188 0.136 - 1TET H11 36 4.001 3.271 0.079 - 1TET H12 37 3.837 2.883 0.160 - 1TET H13 38 3.681 3.039 0.103 - 1TET H14 39 3.739 3.297 -0.023 - 1TET H15 40 3.787 3.283 0.255 - 1TET H16 41 3.672 3.168 0.310 - 1TET H17 42 3.631 3.285 0.185 - 1TET H18 43 4.390 2.663 0.399 - 1TET H19 44 4.486 2.793 0.589 - 2TET C23 45 3.701 3.140 -0.139 - 2TET O3 46 3.669 3.019 -0.153 - 2TET C24 47 3.693 3.219 -0.264 - 2TET C25 48 3.744 3.354 -0.265 - 2TET C26 49 3.719 3.435 -0.377 - 2TET C27 50 3.657 3.383 -0.492 - 2TET C28 51 3.622 3.469 -0.607 - 2TET C29 52 3.714 3.555 -0.672 - 2TET C30 53 3.662 3.644 -0.768 - 2TET C31 54 3.527 3.657 -0.800 - 2TET O4 55 3.497 3.747 -0.904 - 2TET C32 56 3.358 3.771 -0.929 - 2TET C33 57 3.440 3.569 -0.736 - 2TET C34 58 3.486 3.477 -0.646 - 2TET C35 59 3.864 3.552 -0.635 - 2TET C36 60 3.930 3.429 -0.604 - 2TET C37 61 4.065 3.432 -0.576 - 2TET C38 62 4.139 3.551 -0.597 - 2TET C39 63 4.074 3.678 -0.622 - 2TET C40 64 3.935 3.672 -0.639 - 2TET C41 65 4.156 3.801 -0.623 - 2TET N2 66 4.169 3.841 -0.486 - 2TET C42 67 4.095 3.918 -0.697 - 2TET C43 68 3.617 3.250 -0.488 - 2TET C44 69 3.639 3.166 -0.377 - 2TET H20 70 3.791 3.401 -0.179 - 2TET H21 71 3.757 3.537 -0.373 - 2TET H22 72 3.735 3.704 -0.822 - 2TET H23 73 3.308 3.795 -0.834 - 2TET H24 74 3.309 3.681 -0.967 - 2TET H25 75 3.346 3.846 -1.007 - 2TET H26 76 3.333 3.569 -0.754 - 2TET H27 77 3.413 3.417 -0.593 - 2TET H28 78 3.880 3.332 -0.605 - 2TET H29 79 4.115 3.337 -0.559 - 2TET H30 80 4.248 3.549 -0.597 - 2TET H31 81 3.871 3.759 -0.657 - 2TET H32 82 4.253 3.778 -0.667 - 2TET H33 83 4.111 3.792 -0.418 - 2TET H34 84 4.061 3.880 -0.793 - 2TET H35 85 4.160 4.004 -0.720 - 2TET H36 86 4.007 3.961 -0.648 - 2TET H37 87 3.570 3.205 -0.574 - 2TET H38 88 3.610 3.062 -0.393 - 3TET C45 89 4.262 3.920 -0.427 - 3TET O5 90 4.347 3.974 -0.502 - 3TET C46 91 4.264 3.957 -0.282 - 3TET C47 92 4.167 3.904 -0.197 - 3TET C48 93 4.171 3.938 -0.066 - 3TET C49 94 4.268 4.020 -0.009 - 3TET C50 95 4.270 4.057 0.135 - 3TET C51 96 4.235 3.967 0.243 - 3TET C52 97 4.238 4.021 0.376 - 3TET C53 98 4.267 4.156 0.406 - 3TET O6 99 4.280 4.182 0.541 - 3TET C54 100 4.312 4.320 0.589 - 3TET C55 101 4.307 4.239 0.299 - 3TET C56 102 4.294 4.192 0.170 - 3TET C57 103 4.206 3.824 0.235 - 3TET C58 104 4.293 3.736 0.159 - 3TET C59 105 4.262 3.606 0.130 - 3TET C60 106 4.145 3.551 0.181 - 3TET C61 107 4.058 3.632 0.256 - 3TET C62 108 4.092 3.766 0.286 - 3TET C63 109 3.921 3.572 0.297 - 3TET N3 110 3.836 3.652 0.208 - 3TET C64 111 3.889 3.599 0.439 - 3TET C65 112 4.359 4.085 -0.099 - 3TET C66 113 4.352 4.051 -0.232 - 3TET H39 114 4.084 3.843 -0.231 - 3TET H40 115 4.092 3.904 0.000 - 3TET H41 116 4.218 3.956 0.462 - 3TET H42 117 4.421 4.332 0.589 - 3TET H43 118 4.279 4.335 0.692 - 3TET H44 119 4.265 4.396 0.527 - 3TET H45 120 4.337 4.344 0.307 - 3TET H46 121 4.329 4.263 0.096 - 3TET H47 122 4.381 3.789 0.126 - 3TET H48 123 4.332 3.552 0.069 - 3TET H49 124 4.116 3.450 0.158 - 3TET H50 125 4.024 3.818 0.352 - 3TET H51 126 3.911 3.463 0.289 - 3TET H52 127 3.846 3.753 0.201 - 3TET H53 128 3.978 3.616 0.500 - 3TET H54 129 3.837 3.516 0.489 - 3TET H55 130 3.818 3.681 0.453 - 3TET H56 131 4.436 4.153 -0.065 - 3TET H57 132 4.424 4.100 -0.299 - 4TET C67 133 3.786 3.601 0.093 - 4TET O7 134 3.779 3.478 0.076 - 4TET C68 135 3.736 3.693 -0.014 - 4TET C69 136 3.636 3.657 -0.100 - 4TET C70 137 3.593 3.731 -0.207 - 4TET C71 138 3.648 3.858 -0.223 - 4TET C72 139 3.608 3.943 -0.336 - 4TET C73 140 3.590 4.083 -0.330 - 4TET C74 141 3.551 4.144 -0.446 - 4TET C75 142 3.549 4.086 -0.569 - 4TET O8 143 3.517 4.170 -0.671 - 4TET C76 144 3.442 4.117 -0.782 - 4TET C77 145 3.573 3.949 -0.580 - 4TET C78 146 3.600 3.876 -0.464 - 4TET C79 147 3.589 4.157 -0.203 - 4TET C80 148 3.662 4.277 -0.188 - 4TET C81 149 3.661 4.348 -0.062 - 4TET C82 150 3.590 4.301 0.045 - 4TET C83 151 3.511 4.180 0.032 - 4TET C84 152 3.510 4.115 -0.092 - 4TET C85 153 3.447 4.124 0.153 - 4TET N4 154 3.525 4.006 0.202 - 4TET C86 155 3.305 4.080 0.130 - 4TET C87 156 3.744 3.901 -0.131 - 4TET C88 157 3.789 3.822 -0.028 - 4TET H58 158 3.598 3.556 -0.086 - 4TET H59 159 3.515 3.696 -0.274 - 4TET H60 160 3.514 4.245 -0.435 - 4TET H61 161 3.382 4.032 -0.751 - 4TET H62 162 3.516 4.070 -0.849 - 4TET H63 163 3.390 4.193 -0.839 - 4TET H64 164 3.567 3.908 -0.681 - 4TET H65 165 3.611 3.768 -0.465 - 4TET H66 166 3.719 4.316 -0.272 - 4TET H67 167 3.723 4.434 -0.039 - 4TET H68 168 3.599 4.355 0.139 - 4TET H69 169 3.457 4.021 -0.099 - 4TET H70 170 3.441 4.200 0.230 - 4TET H71 171 3.549 3.936 0.132 - 4TET H72 172 3.316 3.994 0.064 - 4TET H73 173 3.251 4.163 0.082 - 4TET H74 174 3.256 4.054 0.224 - 4TET H75 175 3.792 3.998 -0.139 - 4TET H76 176 3.862 3.864 0.040 - 5CAP C89 177 4.555 3.046 0.868 - 5CAP O9 178 4.471 2.953 0.791 - 5CAP H77 179 4.503 3.085 0.956 - 5CAP H78 180 4.594 3.130 0.811 - 5CAP H79 181 4.647 2.990 0.891 - 6CAP C90 182 3.718 4.233 0.572 - 6CAP C91 183 3.749 4.110 0.481 - 6CAP C92 184 3.765 3.992 0.571 - 6CAP C93 185 3.877 4.144 0.401 - 6CAP O10 186 3.636 4.102 0.391 - 6CAP C94 187 3.630 4.012 0.289 - 6CAP O11 188 3.718 3.937 0.250 - 6CAP H80 189 3.635 4.219 0.641 - 6CAP H81 190 3.688 4.319 0.510 - 6CAP H82 191 3.810 4.268 0.621 - 6CAP H83 192 3.764 3.900 0.510 - 6CAP H84 193 3.680 3.982 0.639 - 6CAP H85 194 3.859 3.999 0.625 - 6CAP H86 195 3.950 4.198 0.461 - 6CAP H87 196 3.925 4.059 0.352 - 6CAP H88 197 3.850 4.213 0.321 - 4.31865 4.31865 4.31865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104600.0 - 197 - 1TET C1 1 4.229 2.700 0.747 - 1TET O1 2 4.337 2.673 0.802 - 1TET C2 3 4.233 2.739 0.609 - 1TET C3 4 4.113 2.750 0.529 - 1TET C4 5 4.121 2.785 0.394 - 1TET C5 6 4.239 2.804 0.328 - 1TET C6 7 4.241 2.822 0.180 - 1TET C7 8 4.149 2.914 0.113 - 1TET C8 9 4.149 2.914 -0.026 - 1TET C9 10 4.231 2.835 -0.104 - 1TET O2 11 4.226 2.830 -0.239 - 1TET C10 12 4.189 2.947 -0.310 - 1TET C11 13 4.319 2.747 -0.039 - 1TET C12 14 4.322 2.742 0.101 - 1TET C13 15 4.064 3.008 0.193 - 1TET C14 16 4.119 3.076 0.302 - 1TET C15 17 4.044 3.164 0.374 - 1TET C16 18 3.910 3.185 0.337 - 1TET C17 19 3.850 3.122 0.223 - 1TET C18 20 3.928 3.035 0.149 - 1TET C19 21 3.707 3.137 0.185 - 1TET N1 22 3.710 3.196 0.056 - 1TET C20 23 3.625 3.225 0.283 - 1TET C21 24 4.355 2.792 0.406 - 1TET C22 25 4.356 2.760 0.544 - 1TET H1 26 4.020 2.726 0.580 - 1TET H2 27 4.028 2.783 0.340 - 1TET H3 28 4.086 2.991 -0.071 - 1TET H4 29 4.085 2.952 -0.341 - 1TET H5 30 4.243 2.950 -0.406 - 1TET H6 31 4.196 3.040 -0.254 - 1TET H7 32 4.395 2.688 -0.090 - 1TET H8 33 4.398 2.684 0.151 - 1TET H9 34 4.222 3.061 0.334 - 1TET H10 35 4.082 3.223 0.456 - 1TET H11 36 3.852 3.251 0.400 - 1TET H12 37 3.881 2.988 0.063 - 1TET H13 38 3.654 3.042 0.184 - 1TET H14 39 3.705 3.298 0.052 - 1TET H15 40 3.524 3.222 0.241 - 1TET H16 41 3.653 3.331 0.274 - 1TET H17 42 3.632 3.194 0.387 - 1TET H18 43 4.451 2.803 0.360 - 1TET H19 44 4.453 2.758 0.590 - 2TET C23 45 3.660 3.137 -0.057 - 2TET O3 46 3.638 3.010 -0.064 - 2TET C24 47 3.625 3.222 -0.176 - 2TET C25 48 3.684 3.352 -0.192 - 2TET C26 49 3.665 3.417 -0.316 - 2TET C27 50 3.580 3.368 -0.415 - 2TET C28 51 3.548 3.445 -0.541 - 2TET C29 52 3.649 3.518 -0.610 - 2TET C30 53 3.616 3.598 -0.715 - 2TET C31 54 3.487 3.610 -0.763 - 2TET O4 55 3.457 3.689 -0.871 - 2TET C32 56 3.373 3.633 -0.972 - 2TET C33 57 3.384 3.539 -0.693 - 2TET C34 58 3.416 3.457 -0.585 - 2TET C35 59 3.791 3.508 -0.576 - 2TET C36 60 3.860 3.387 -0.561 - 2TET C37 61 3.997 3.381 -0.536 - 2TET C38 62 4.066 3.505 -0.514 - 2TET C39 63 4.001 3.627 -0.529 - 2TET C40 64 3.868 3.628 -0.562 - 2TET C41 65 4.071 3.767 -0.523 - 2TET N2 66 4.116 3.790 -0.385 - 2TET C42 67 4.003 3.892 -0.576 - 2TET C43 68 3.521 3.244 -0.398 - 2TET C44 69 3.541 3.175 -0.279 - 2TET H20 70 3.745 3.396 -0.113 - 2TET H21 71 3.713 3.512 -0.338 - 2TET H22 72 3.679 3.665 -0.774 - 2TET H23 73 3.377 3.523 -0.969 - 2TET H24 74 3.414 3.664 -1.068 - 2TET H25 75 3.271 3.667 -0.950 - 2TET H26 76 3.279 3.548 -0.719 - 2TET H27 77 3.336 3.408 -0.531 - 2TET H28 78 3.809 3.291 -0.573 - 2TET H29 79 4.050 3.287 -0.525 - 2TET H30 80 4.169 3.502 -0.483 - 2TET H31 81 3.819 3.723 -0.583 - 2TET H32 82 4.165 3.756 -0.577 - 2TET H33 83 4.048 3.769 -0.311 - 2TET H34 84 3.998 3.888 -0.686 - 2TET H35 85 4.067 3.979 -0.556 - 2TET H36 86 3.903 3.913 -0.537 - 2TET H37 87 3.446 3.209 -0.468 - 2TET H38 88 3.491 3.085 -0.245 - 3TET C45 89 4.236 3.841 -0.341 - 3TET O5 90 4.317 3.866 -0.429 - 3TET C46 91 4.258 3.866 -0.197 - 3TET C47 92 4.156 3.849 -0.103 - 3TET C48 93 4.181 3.886 0.028 - 3TET C49 94 4.301 3.947 0.074 - 3TET C50 95 4.314 3.990 0.214 - 3TET C51 96 4.286 3.908 0.326 - 3TET C52 97 4.297 3.964 0.457 - 3TET C53 98 4.345 4.088 0.483 - 3TET O6 99 4.347 4.127 0.614 - 3TET C54 100 4.447 4.226 0.642 - 3TET C55 101 4.385 4.168 0.380 - 3TET C56 102 4.363 4.120 0.244 - 3TET C57 103 4.222 3.776 0.311 - 3TET C58 104 4.299 3.661 0.275 - 3TET C59 105 4.238 3.540 0.267 - 3TET C60 106 4.101 3.526 0.277 - 3TET C61 107 4.023 3.634 0.310 - 3TET C62 108 4.087 3.756 0.325 - 3TET C63 109 3.873 3.626 0.329 - 3TET N3 110 3.813 3.689 0.211 - 3TET C64 111 3.810 3.692 0.454 - 3TET C65 112 4.399 3.965 -0.021 - 3TET C66 113 4.381 3.927 -0.154 - 3TET H39 114 4.058 3.807 -0.123 - 3TET H40 115 4.100 3.864 0.097 - 3TET H41 116 4.278 3.902 0.544 - 3TET H42 117 4.477 4.218 0.747 - 3TET H43 118 4.417 4.329 0.622 - 3TET H44 119 4.543 4.209 0.590 - 3TET H45 120 4.413 4.271 0.399 - 3TET H46 121 4.387 4.179 0.155 - 3TET H47 122 4.407 3.668 0.261 - 3TET H48 123 4.294 3.448 0.248 - 3TET H49 124 4.052 3.430 0.263 - 3TET H50 125 4.020 3.839 0.342 - 3TET H51 126 3.853 3.519 0.343 - 3TET H52 127 3.795 3.788 0.212 - 3TET H53 128 3.854 3.651 0.545 - 3TET H54 129 3.702 3.673 0.455 - 3TET H55 130 3.822 3.801 0.454 - 3TET H56 131 4.497 4.002 0.007 - 3TET H57 132 4.460 3.943 -0.226 - 4TET C67 133 3.739 3.620 0.114 - 4TET O7 134 3.728 3.502 0.119 - 4TET C68 135 3.694 3.697 -0.005 - 4TET C69 136 3.572 3.682 -0.063 - 4TET C70 137 3.534 3.753 -0.176 - 4TET C71 138 3.618 3.852 -0.235 - 4TET C72 139 3.571 3.925 -0.354 - 4TET C73 140 3.582 4.060 -0.375 - 4TET C74 141 3.561 4.117 -0.502 - 4TET C75 142 3.511 4.039 -0.607 - 4TET O8 143 3.488 4.102 -0.724 - 4TET C76 144 3.396 4.052 -0.816 - 4TET C77 145 3.487 3.904 -0.585 - 4TET C78 146 3.516 3.846 -0.461 - 4TET C79 147 3.623 4.152 -0.266 - 4TET C80 148 3.725 4.249 -0.283 - 4TET C81 149 3.757 4.340 -0.184 - 4TET C82 150 3.693 4.330 -0.055 - 4TET C83 151 3.585 4.239 -0.040 - 4TET C84 152 3.554 4.145 -0.139 - 4TET C85 153 3.528 4.223 0.099 - 4TET N4 154 3.582 4.107 0.171 - 4TET C86 155 3.373 4.209 0.090 - 4TET C87 156 3.744 3.869 -0.171 - 4TET C88 157 3.783 3.793 -0.060 - 4TET H58 158 3.511 3.607 -0.014 - 4TET H59 159 3.439 3.740 -0.227 - 4TET H60 160 3.572 4.224 -0.518 - 4TET H61 161 3.293 4.061 -0.782 - 4TET H62 162 3.422 3.953 -0.856 - 4TET H63 163 3.386 4.114 -0.906 - 4TET H64 164 3.437 3.838 -0.654 - 4TET H65 165 3.490 3.742 -0.452 - 4TET H66 166 3.775 4.246 -0.380 - 4TET H67 167 3.831 4.418 -0.201 - 4TET H68 168 3.716 4.396 0.027 - 4TET H69 169 3.475 4.071 -0.130 - 4TET H70 170 3.537 4.312 0.164 - 4TET H71 171 3.548 4.013 0.154 - 4TET H72 172 3.334 4.201 0.191 - 4TET H73 173 3.333 4.118 0.041 - 4TET H74 174 3.325 4.296 0.045 - 4TET H75 175 3.814 3.945 -0.203 - 4TET H76 176 3.876 3.814 -0.008 - 5CAP C89 177 4.108 2.649 0.942 - 5CAP O9 178 4.108 2.701 0.811 - 5CAP H77 179 4.126 2.730 1.011 - 5CAP H78 180 4.176 2.565 0.959 - 5CAP H79 181 4.004 2.620 0.963 - 6CAP C90 182 3.933 4.359 0.295 - 6CAP C91 183 3.911 4.216 0.242 - 6CAP C92 184 3.974 4.114 0.346 - 6CAP C93 185 3.977 4.206 0.107 - 6CAP O10 186 3.770 4.215 0.243 - 6CAP C94 187 3.710 4.103 0.214 - 6CAP O11 188 3.757 3.992 0.223 - 6CAP H80 189 3.895 4.366 0.398 - 6CAP H81 190 3.870 4.427 0.238 - 6CAP H82 191 4.038 4.391 0.287 - 6CAP H83 192 4.038 4.175 0.412 - 6CAP H84 193 4.031 4.032 0.302 - 6CAP H85 194 3.897 4.081 0.417 - 6CAP H86 195 3.943 4.287 0.041 - 6CAP H87 196 4.085 4.220 0.121 - 6CAP H88 197 3.969 4.113 0.051 - 4.32775 4.32775 4.32775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104800.0 - 197 - 1TET C1 1 4.219 3.027 0.798 - 1TET O1 2 4.328 3.064 0.844 - 1TET C2 3 4.218 2.964 0.664 - 1TET C3 4 4.094 2.938 0.596 - 1TET C4 5 4.096 2.882 0.471 - 1TET C5 6 4.215 2.852 0.407 - 1TET C6 7 4.225 2.800 0.269 - 1TET C7 8 4.142 2.855 0.162 - 1TET C8 9 4.158 2.788 0.037 - 1TET C9 10 4.248 2.686 0.014 - 1TET O2 11 4.278 2.636 -0.114 - 1TET C10 12 4.195 2.656 -0.231 - 1TET C11 13 4.325 2.640 0.122 - 1TET C12 14 4.313 2.696 0.247 - 1TET C13 15 4.051 2.967 0.170 - 1TET C14 16 4.076 3.081 0.246 - 1TET C15 17 3.987 3.186 0.261 - 1TET C16 18 3.865 3.180 0.188 - 1TET C17 19 3.830 3.067 0.115 - 1TET C18 20 3.930 2.962 0.100 - 1TET C19 21 3.701 3.055 0.032 - 1TET N1 22 3.696 3.168 -0.067 - 1TET C20 23 3.569 3.051 0.112 - 1TET C21 24 4.335 2.874 0.476 - 1TET C22 25 4.335 2.929 0.601 - 1TET H1 26 3.999 2.965 0.640 - 1TET H2 27 4.004 2.855 0.418 - 1TET H3 28 4.107 2.833 -0.047 - 1TET H4 29 4.211 2.753 -0.281 - 1TET H5 30 4.091 2.655 -0.195 - 1TET H6 31 4.205 2.578 -0.305 - 1TET H7 32 4.399 2.563 0.097 - 1TET H8 33 4.375 2.671 0.333 - 1TET H9 34 4.167 3.092 0.304 - 1TET H10 35 4.014 3.270 0.325 - 1TET H11 36 3.794 3.259 0.205 - 1TET H12 37 3.914 2.877 0.035 - 1TET H13 38 3.709 2.967 -0.033 - 1TET H14 39 3.741 3.255 -0.039 - 1TET H15 40 3.488 3.048 0.038 - 1TET H16 41 3.559 3.137 0.178 - 1TET H17 42 3.567 2.967 0.181 - 1TET H18 43 4.433 2.859 0.431 - 1TET H19 44 4.433 2.940 0.647 - 2TET C23 45 3.617 3.160 -0.182 - 2TET O3 46 3.551 3.059 -0.195 - 2TET C24 47 3.618 3.267 -0.279 - 2TET C25 48 3.717 3.365 -0.282 - 2TET C26 49 3.727 3.451 -0.389 - 2TET C27 50 3.627 3.457 -0.489 - 2TET C28 51 3.635 3.552 -0.599 - 2TET C29 52 3.752 3.569 -0.680 - 2TET C30 53 3.738 3.658 -0.791 - 2TET C31 54 3.630 3.742 -0.813 - 2TET O4 55 3.613 3.839 -0.909 - 2TET C32 56 3.692 3.838 -1.028 - 2TET C33 57 3.523 3.731 -0.725 - 2TET C34 58 3.526 3.639 -0.624 - 2TET C35 59 3.877 3.503 -0.661 - 2TET C36 60 3.876 3.360 -0.657 - 2TET C37 61 3.997 3.289 -0.637 - 2TET C38 62 4.112 3.366 -0.639 - 2TET C39 63 4.110 3.510 -0.649 - 2TET C40 64 3.992 3.578 -0.652 - 2TET C41 65 4.245 3.580 -0.645 - 2TET N2 66 4.244 3.674 -0.525 - 2TET C42 67 4.284 3.652 -0.771 - 2TET C43 68 3.526 3.356 -0.490 - 2TET C44 69 3.526 3.269 -0.384 - 2TET H20 70 3.791 3.359 -0.203 - 2TET H21 71 3.806 3.522 -0.372 - 2TET H22 72 3.820 3.670 -0.861 - 2TET H23 73 3.662 3.752 -1.088 - 2TET H24 74 3.799 3.836 -1.008 - 2TET H25 75 3.669 3.929 -1.086 - 2TET H26 76 3.438 3.799 -0.736 - 2TET H27 77 3.438 3.645 -0.560 - 2TET H28 78 3.782 3.308 -0.665 - 2TET H29 79 3.997 3.182 -0.623 - 2TET H30 80 4.207 3.312 -0.636 - 2TET H31 81 3.990 3.686 -0.656 - 2TET H32 82 4.324 3.508 -0.623 - 2TET H33 83 4.160 3.676 -0.468 - 2TET H34 84 4.221 3.738 -0.796 - 2TET H35 85 4.279 3.578 -0.853 - 2TET H36 86 4.388 3.682 -0.762 - 2TET H37 87 3.455 3.352 -0.573 - 2TET H38 88 3.449 3.192 -0.388 - 3TET C45 89 4.356 3.730 -0.461 - 3TET O5 90 4.466 3.725 -0.511 - 3TET C46 91 4.337 3.801 -0.336 - 3TET C47 92 4.229 3.780 -0.252 - 3TET C48 93 4.221 3.847 -0.132 - 3TET C49 94 4.320 3.937 -0.090 - 3TET C50 95 4.303 4.014 0.043 - 3TET C51 96 4.257 3.953 0.164 - 3TET C52 97 4.244 4.040 0.273 - 3TET C53 98 4.270 4.175 0.270 - 3TET O6 99 4.244 4.253 0.383 - 3TET C54 100 4.286 4.390 0.385 - 3TET C55 101 4.316 4.228 0.152 - 3TET C56 102 4.331 4.154 0.037 - 3TET C57 103 4.235 3.815 0.180 - 3TET C58 104 4.335 3.720 0.142 - 3TET C59 105 4.310 3.581 0.165 - 3TET C60 106 4.190 3.540 0.217 - 3TET C61 107 4.093 3.631 0.250 - 3TET C62 108 4.118 3.769 0.230 - 3TET C63 109 3.954 3.581 0.291 - 3TET N3 110 3.849 3.646 0.212 - 3TET C64 111 3.932 3.586 0.442 - 3TET C65 112 4.429 3.959 -0.175 - 3TET C66 113 4.441 3.884 -0.292 - 3TET H39 114 4.160 3.698 -0.271 - 3TET H40 115 4.138 3.818 -0.067 - 3TET H41 116 4.219 3.995 0.368 - 3TET H42 117 4.288 4.422 0.490 - 3TET H43 118 4.213 4.452 0.332 - 3TET H44 119 4.387 4.400 0.346 - 3TET H45 120 4.344 4.332 0.139 - 3TET H46 121 4.370 4.209 -0.049 - 3TET H47 122 4.427 3.744 0.091 - 3TET H48 123 4.385 3.507 0.136 - 3TET H49 124 4.163 3.435 0.226 - 3TET H50 125 4.041 3.841 0.254 - 3TET H51 126 3.951 3.476 0.261 - 3TET H52 127 3.823 3.742 0.230 - 3TET H53 128 4.007 3.528 0.495 - 3TET H54 129 3.840 3.539 0.476 - 3TET H55 130 3.935 3.687 0.484 - 3TET H56 131 4.510 4.023 -0.144 - 3TET H57 132 4.532 3.891 -0.350 - 4TET C67 133 3.810 3.609 0.083 - 4TET O7 134 3.824 3.493 0.047 - 4TET C68 135 3.738 3.698 -0.006 - 4TET C69 136 3.633 3.645 -0.086 - 4TET C70 137 3.552 3.734 -0.158 - 4TET C71 138 3.578 3.876 -0.163 - 4TET C72 139 3.500 3.967 -0.241 - 4TET C73 140 3.464 4.104 -0.200 - 4TET C74 141 3.406 4.189 -0.291 - 4TET C75 142 3.382 4.152 -0.424 - 4TET O8 143 3.340 4.259 -0.496 - 4TET C76 144 3.299 4.232 -0.627 - 4TET C77 145 3.415 4.024 -0.467 - 4TET C78 146 3.468 3.935 -0.372 - 4TET C79 147 3.483 4.162 -0.063 - 4TET C80 148 3.515 4.299 -0.046 - 4TET C81 149 3.516 4.357 0.084 - 4TET C82 150 3.486 4.278 0.194 - 4TET C83 151 3.451 4.141 0.179 - 4TET C84 152 3.446 4.091 0.052 - 4TET C85 153 3.431 4.050 0.306 - 4TET N4 154 3.534 3.946 0.287 - 4TET C86 155 3.294 3.979 0.318 - 4TET C87 156 3.680 3.926 -0.081 - 4TET C88 157 3.765 3.838 -0.005 - 4TET H58 158 3.606 3.541 -0.081 - 4TET H59 159 3.475 3.687 -0.218 - 4TET H60 160 3.373 4.287 -0.255 - 4TET H61 161 3.222 4.154 -0.629 - 4TET H62 162 3.387 4.197 -0.681 - 4TET H63 163 3.267 4.320 -0.683 - 4TET H64 164 3.412 3.985 -0.569 - 4TET H65 165 3.506 3.840 -0.408 - 4TET H66 166 3.525 4.364 -0.132 - 4TET H67 167 3.532 4.463 0.098 - 4TET H68 168 3.497 4.315 0.295 - 4TET H69 169 3.420 3.986 0.044 - 4TET H70 170 3.448 4.116 0.391 - 4TET H71 171 3.528 3.885 0.206 - 4TET H72 172 3.283 3.928 0.414 - 4TET H73 173 3.284 3.909 0.235 - 4TET H74 174 3.208 4.045 0.306 - 4TET H75 175 3.698 4.032 -0.080 - 4TET H76 176 3.839 3.882 0.061 - 5CAP C89 177 4.079 3.107 0.977 - 5CAP O9 178 4.094 3.042 0.851 - 5CAP H77 179 4.124 3.052 1.062 - 5CAP H78 180 3.974 3.120 1.002 - 5CAP H79 181 4.129 3.203 0.980 - 6CAP C90 182 3.783 4.216 0.567 - 6CAP C91 183 3.811 4.105 0.474 - 6CAP C92 184 3.891 3.995 0.544 - 6CAP C93 185 3.880 4.161 0.355 - 6CAP O10 186 3.682 4.056 0.435 - 6CAP C94 187 3.661 3.962 0.340 - 6CAP O11 188 3.741 3.878 0.304 - 6CAP H80 189 3.713 4.189 0.647 - 6CAP H81 190 3.749 4.308 0.517 - 6CAP H82 191 3.876 4.253 0.610 - 6CAP H83 192 3.981 4.043 0.584 - 6CAP H84 193 3.920 3.919 0.471 - 6CAP H85 194 3.831 3.941 0.617 - 6CAP H86 195 3.964 4.220 0.393 - 6CAP H87 196 3.920 4.087 0.286 - 6CAP H88 197 3.819 4.234 0.301 - 4.32452 4.32452 4.32452 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 105000.0 - 197 - 1TET C1 1 4.407 3.085 0.742 - 1TET O1 2 4.328 3.155 0.804 - 1TET C2 3 4.354 2.994 0.636 - 1TET C3 4 4.222 3.006 0.597 - 1TET C4 5 4.166 2.921 0.494 - 1TET C5 6 4.240 2.817 0.437 - 1TET C6 7 4.176 2.720 0.345 - 1TET C7 8 4.079 2.754 0.239 - 1TET C8 9 4.024 2.649 0.163 - 1TET C9 10 4.045 2.511 0.197 - 1TET O2 11 3.986 2.400 0.139 - 1TET C10 12 3.858 2.422 0.084 - 1TET C11 13 4.136 2.482 0.296 - 1TET C12 14 4.196 2.585 0.369 - 1TET C13 15 4.057 2.889 0.197 - 1TET C14 16 4.159 2.979 0.177 - 1TET C15 17 4.132 3.105 0.117 - 1TET C16 18 4.001 3.141 0.081 - 1TET C17 19 3.899 3.045 0.089 - 1TET C18 20 3.926 2.927 0.153 - 1TET C19 21 3.752 3.075 0.050 - 1TET N1 22 3.759 3.156 -0.071 - 1TET C20 23 3.682 3.137 0.167 - 1TET C21 24 4.373 2.816 0.476 - 1TET C22 25 4.431 2.897 0.568 - 1TET H1 26 4.153 3.077 0.641 - 1TET H2 27 4.064 2.937 0.461 - 1TET H3 28 3.953 2.669 0.083 - 1TET H4 29 3.806 2.328 0.064 - 1TET H5 30 3.868 2.477 -0.010 - 1TET H6 31 3.798 2.479 0.156 - 1TET H7 32 4.158 2.379 0.323 - 1TET H8 33 4.274 2.555 0.438 - 1TET H9 34 4.259 2.962 0.215 - 1TET H10 35 4.211 3.179 0.114 - 1TET H11 36 3.987 3.244 0.053 - 1TET H12 37 3.849 2.853 0.172 - 1TET H13 38 3.706 2.978 0.032 - 1TET H14 39 3.811 3.243 -0.056 - 1TET H15 40 3.663 3.061 0.244 - 1TET H16 41 3.585 3.173 0.132 - 1TET H17 42 3.733 3.228 0.198 - 1TET H18 43 4.443 2.753 0.421 - 1TET H19 44 4.537 2.887 0.589 - 2TET C23 45 3.678 3.139 -0.185 - 2TET O3 46 3.606 3.045 -0.186 - 2TET C24 47 3.665 3.239 -0.290 - 2TET C25 48 3.731 3.361 -0.282 - 2TET C26 49 3.722 3.456 -0.382 - 2TET C27 50 3.644 3.429 -0.495 - 2TET C28 51 3.621 3.532 -0.597 - 2TET C29 52 3.719 3.619 -0.654 - 2TET C30 53 3.671 3.716 -0.741 - 2TET C31 54 3.535 3.724 -0.783 - 2TET O4 55 3.479 3.818 -0.865 - 2TET C32 56 3.561 3.888 -0.963 - 2TET C33 57 3.445 3.640 -0.717 - 2TET C34 58 3.485 3.544 -0.628 - 2TET C35 59 3.873 3.604 -0.639 - 2TET C36 60 3.927 3.478 -0.641 - 2TET C37 61 4.065 3.459 -0.644 - 2TET C38 62 4.149 3.572 -0.631 - 2TET C39 63 4.098 3.704 -0.624 - 2TET C40 64 3.956 3.713 -0.630 - 2TET C41 65 4.193 3.819 -0.612 - 2TET N2 66 4.174 3.886 -0.481 - 2TET C42 67 4.162 3.924 -0.721 - 2TET C43 68 3.587 3.303 -0.513 - 2TET C44 69 3.586 3.214 -0.410 - 2TET H20 70 3.790 3.387 -0.195 - 2TET H21 71 3.780 3.546 -0.366 - 2TET H22 72 3.733 3.788 -0.793 - 2TET H23 73 3.618 3.819 -1.027 - 2TET H24 74 3.625 3.961 -0.912 - 2TET H25 75 3.499 3.942 -1.034 - 2TET H26 76 3.337 3.636 -0.731 - 2TET H27 77 3.406 3.485 -0.582 - 2TET H28 78 3.866 3.388 -0.643 - 2TET H29 79 4.110 3.361 -0.650 - 2TET H30 80 4.256 3.561 -0.643 - 2TET H31 81 3.909 3.810 -0.614 - 2TET H32 82 4.291 3.774 -0.632 - 2TET H33 83 4.119 3.836 -0.412 - 2TET H34 84 4.158 3.893 -0.826 - 2TET H35 85 4.241 3.999 -0.719 - 2TET H36 86 4.067 3.973 -0.700 - 2TET H37 87 3.540 3.284 -0.609 - 2TET H38 88 3.531 3.121 -0.415 - 3TET C45 89 4.268 3.968 -0.428 - 3TET O5 90 4.352 4.019 -0.502 - 3TET C46 91 4.279 3.976 -0.280 - 3TET C47 92 4.162 3.977 -0.206 - 3TET C48 93 4.167 3.981 -0.063 - 3TET C49 94 4.286 3.992 0.003 - 3TET C50 95 4.280 4.014 0.149 - 3TET C51 96 4.236 3.916 0.236 - 3TET C52 97 4.219 3.954 0.373 - 3TET C53 98 4.260 4.074 0.423 - 3TET O6 99 4.246 4.089 0.561 - 3TET C54 100 4.241 4.219 0.620 - 3TET C55 101 4.308 4.168 0.340 - 3TET C56 102 4.319 4.143 0.202 - 3TET C57 103 4.200 3.779 0.194 - 3TET C58 104 4.295 3.694 0.128 - 3TET C59 105 4.262 3.567 0.093 - 3TET C60 106 4.143 3.514 0.136 - 3TET C61 107 4.052 3.591 0.203 - 3TET C62 108 4.081 3.722 0.232 - 3TET C63 109 3.921 3.543 0.255 - 3TET N3 110 3.817 3.612 0.187 - 3TET C64 111 3.905 3.570 0.408 - 3TET C65 112 4.407 3.990 -0.078 - 3TET C66 113 4.403 3.992 -0.214 - 3TET H39 114 4.064 3.966 -0.253 - 3TET H40 115 4.070 3.990 -0.012 - 3TET H41 116 4.179 3.878 0.438 - 3TET H42 117 4.198 4.293 0.553 - 3TET H43 118 4.342 4.255 0.638 - 3TET H44 119 4.181 4.218 0.711 - 3TET H45 120 4.339 4.266 0.372 - 3TET H46 121 4.360 4.217 0.134 - 3TET H47 122 4.391 3.731 0.093 - 3TET H48 123 4.338 3.508 0.044 - 3TET H49 124 4.131 3.409 0.112 - 3TET H50 125 4.011 3.787 0.284 - 3TET H51 126 3.918 3.435 0.237 - 3TET H52 127 3.806 3.710 0.214 - 3TET H53 128 3.819 3.513 0.447 - 3TET H54 129 3.891 3.676 0.428 - 3TET H55 130 3.997 3.537 0.457 - 3TET H56 131 4.503 4.001 -0.028 - 3TET H57 132 4.495 3.990 -0.272 - 4TET C67 133 3.776 3.576 0.060 - 4TET O7 134 3.804 3.463 0.020 - 4TET C68 135 3.704 3.672 -0.029 - 4TET C69 136 3.604 3.628 -0.119 - 4TET C70 137 3.544 3.719 -0.209 - 4TET C71 138 3.574 3.859 -0.205 - 4TET C72 139 3.517 3.947 -0.311 - 4TET C73 140 3.482 4.086 -0.282 - 4TET C74 141 3.427 4.160 -0.391 - 4TET C75 142 3.411 4.111 -0.528 - 4TET O8 143 3.364 4.196 -0.631 - 4TET C76 144 3.389 4.163 -0.769 - 4TET C77 145 3.454 3.982 -0.548 - 4TET C78 146 3.504 3.898 -0.440 - 4TET C79 147 3.483 4.145 -0.146 - 4TET C80 148 3.533 4.275 -0.125 - 4TET C81 149 3.543 4.330 0.005 - 4TET C82 150 3.497 4.260 0.118 - 4TET C83 151 3.448 4.128 0.101 - 4TET C84 152 3.438 4.072 -0.031 - 4TET C85 153 3.426 4.035 0.224 - 4TET N4 154 3.531 3.932 0.221 - 4TET C86 155 3.291 3.968 0.218 - 4TET C87 156 3.669 3.902 -0.113 - 4TET C88 157 3.732 3.814 -0.030 - 4TET H58 158 3.578 3.523 -0.107 - 4TET H59 159 3.477 3.676 -0.283 - 4TET H60 160 3.402 4.264 -0.371 - 4TET H61 161 3.353 4.242 -0.836 - 4TET H62 162 3.335 4.072 -0.797 - 4TET H63 163 3.496 4.152 -0.791 - 4TET H64 164 3.439 3.933 -0.644 - 4TET H65 165 3.533 3.796 -0.462 - 4TET H66 166 3.580 4.315 -0.214 - 4TET H67 167 3.587 4.430 0.007 - 4TET H68 168 3.513 4.308 0.214 - 4TET H69 169 3.410 3.969 -0.048 - 4TET H70 170 3.433 4.092 0.316 - 4TET H71 171 3.517 3.844 0.173 - 4TET H72 172 3.258 3.949 0.321 - 4TET H73 173 3.300 3.870 0.170 - 4TET H74 174 3.221 4.030 0.161 - 4TET H75 175 3.701 4.005 -0.106 - 4TET H76 176 3.813 3.850 0.033 - 5CAP C89 177 4.594 3.158 0.870 - 5CAP O9 178 4.541 3.085 0.765 - 5CAP H77 179 4.564 3.127 0.970 - 5CAP H78 180 4.580 3.265 0.857 - 5CAP H79 181 4.703 3.150 0.876 - 6CAP C90 182 3.806 4.274 0.379 - 6CAP C91 183 3.815 4.124 0.349 - 6CAP C92 184 3.862 4.056 0.481 - 6CAP C93 185 3.920 4.107 0.231 - 6CAP O10 186 3.684 4.080 0.308 - 6CAP C94 187 3.659 3.955 0.268 - 6CAP O11 188 3.733 3.860 0.270 - 6CAP H80 189 3.904 4.316 0.403 - 6CAP H81 190 3.737 4.299 0.459 - 6CAP H82 191 3.782 4.334 0.290 - 6CAP H83 192 3.778 4.068 0.549 - 6CAP H84 193 3.954 4.094 0.528 - 6CAP H85 194 3.874 3.949 0.464 - 6CAP H86 195 3.892 4.170 0.145 - 6CAP H87 196 4.020 4.142 0.258 - 6CAP H88 197 3.917 4.003 0.201 - 4.33060 4.33060 4.33060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 105200.0 - 197 - 1TET C1 1 4.299 2.804 0.760 - 1TET O1 2 4.405 2.841 0.800 - 1TET C2 3 4.279 2.817 0.615 - 1TET C3 4 4.158 2.782 0.555 - 1TET C4 5 4.137 2.791 0.418 - 1TET C5 6 4.244 2.815 0.332 - 1TET C6 7 4.230 2.815 0.185 - 1TET C7 8 4.140 2.900 0.120 - 1TET C8 9 4.132 2.893 -0.020 - 1TET C9 10 4.209 2.805 -0.099 - 1TET O2 11 4.193 2.793 -0.235 - 1TET C10 12 4.205 2.673 -0.296 - 1TET C11 13 4.301 2.730 -0.027 - 1TET C12 14 4.316 2.734 0.107 - 1TET C13 15 4.067 3.003 0.187 - 1TET C14 16 4.131 3.089 0.273 - 1TET C15 17 4.063 3.195 0.326 - 1TET C16 18 3.927 3.210 0.300 - 1TET C17 19 3.855 3.122 0.220 - 1TET C18 20 3.926 3.018 0.158 - 1TET C19 21 3.706 3.129 0.195 - 1TET N1 22 3.676 3.214 0.078 - 1TET C20 23 3.625 3.181 0.312 - 1TET C21 24 4.371 2.834 0.390 - 1TET C22 25 4.383 2.841 0.527 - 1TET H1 26 4.069 2.752 0.610 - 1TET H2 27 4.043 2.763 0.372 - 1TET H3 28 4.066 2.962 -0.071 - 1TET H4 29 4.151 2.685 -0.391 - 1TET H5 30 4.161 2.587 -0.244 - 1TET H6 31 4.312 2.655 -0.313 - 1TET H7 32 4.371 2.672 -0.087 - 1TET H8 33 4.392 2.683 0.165 - 1TET H9 34 4.234 3.078 0.305 - 1TET H10 35 4.111 3.267 0.391 - 1TET H11 36 3.872 3.294 0.341 - 1TET H12 37 3.874 2.945 0.098 - 1TET H13 38 3.676 3.024 0.182 - 1TET H14 39 3.689 3.315 0.083 - 1TET H15 40 3.622 3.290 0.316 - 1TET H16 41 3.664 3.129 0.400 - 1TET H17 42 3.520 3.151 0.308 - 1TET H18 43 4.456 2.856 0.327 - 1TET H19 44 4.483 2.869 0.561 - 2TET C23 45 3.620 3.166 -0.041 - 2TET O3 46 3.582 3.050 -0.048 - 2TET C24 47 3.610 3.254 -0.159 - 2TET C25 48 3.678 3.375 -0.180 - 2TET C26 49 3.670 3.446 -0.296 - 2TET C27 50 3.583 3.400 -0.397 - 2TET C28 51 3.560 3.478 -0.520 - 2TET C29 52 3.660 3.538 -0.600 - 2TET C30 53 3.618 3.619 -0.709 - 2TET C31 54 3.486 3.626 -0.749 - 2TET O4 55 3.451 3.707 -0.854 - 2TET C32 56 3.526 3.692 -0.974 - 2TET C33 57 3.390 3.580 -0.668 - 2TET C34 58 3.422 3.502 -0.559 - 2TET C35 59 3.803 3.515 -0.577 - 2TET C36 60 3.850 3.381 -0.560 - 2TET C37 61 3.989 3.355 -0.543 - 2TET C38 62 4.076 3.461 -0.544 - 2TET C39 63 4.031 3.593 -0.564 - 2TET C40 64 3.892 3.623 -0.581 - 2TET C41 65 4.135 3.703 -0.578 - 2TET N2 66 4.152 3.771 -0.445 - 2TET C42 67 4.101 3.807 -0.690 - 2TET C43 68 3.512 3.285 -0.374 - 2TET C44 69 3.525 3.216 -0.261 - 2TET H20 70 3.743 3.403 -0.098 - 2TET H21 71 3.725 3.539 -0.310 - 2TET H22 72 3.697 3.668 -0.764 - 2TET H23 73 3.470 3.733 -1.058 - 2TET H24 74 3.539 3.585 -0.993 - 2TET H25 75 3.616 3.753 -0.958 - 2TET H26 76 3.289 3.605 -0.697 - 2TET H27 77 3.337 3.465 -0.505 - 2TET H28 78 3.783 3.295 -0.565 - 2TET H29 79 4.015 3.250 -0.537 - 2TET H30 80 4.178 3.440 -0.515 - 2TET H31 81 3.848 3.721 -0.590 - 2TET H32 82 4.227 3.654 -0.610 - 2TET H33 83 4.080 3.745 -0.377 - 2TET H34 84 4.177 3.887 -0.682 - 2TET H35 85 4.002 3.849 -0.669 - 2TET H36 86 4.097 3.763 -0.789 - 2TET H37 87 3.446 3.242 -0.448 - 2TET H38 88 3.479 3.118 -0.262 - 3TET C45 89 4.269 3.817 -0.394 - 3TET O5 90 4.365 3.823 -0.470 - 3TET C46 91 4.282 3.863 -0.251 - 3TET C47 92 4.172 3.858 -0.170 - 3TET C48 93 4.183 3.907 -0.041 - 3TET C49 94 4.300 3.955 0.015 - 3TET C50 95 4.309 4.000 0.157 - 3TET C51 96 4.269 3.928 0.266 - 3TET C52 97 4.273 3.990 0.390 - 3TET C53 98 4.311 4.125 0.409 - 3TET O6 99 4.323 4.183 0.531 - 3TET C54 100 4.299 4.101 0.644 - 3TET C55 101 4.353 4.192 0.298 - 3TET C56 102 4.355 4.134 0.174 - 3TET C57 103 4.211 3.791 0.255 - 3TET C58 104 4.278 3.688 0.177 - 3TET C59 105 4.217 3.568 0.156 - 3TET C60 106 4.085 3.547 0.205 - 3TET C61 107 4.011 3.642 0.281 - 3TET C62 108 4.085 3.762 0.301 - 3TET C63 109 3.867 3.617 0.311 - 3TET N3 110 3.782 3.687 0.210 - 3TET C64 111 3.834 3.661 0.459 - 3TET C65 112 4.415 3.958 -0.072 - 3TET C66 113 4.404 3.912 -0.202 - 3TET H39 114 4.068 3.842 -0.199 - 3TET H40 115 4.091 3.913 0.016 - 3TET H41 116 4.236 3.926 0.469 - 3TET H42 117 4.318 4.171 0.726 - 3TET H43 118 4.373 4.020 0.645 - 3TET H44 119 4.193 4.072 0.645 - 3TET H45 120 4.384 4.296 0.306 - 3TET H46 121 4.387 4.190 0.087 - 3TET H47 122 4.379 3.707 0.140 - 3TET H48 123 4.273 3.501 0.093 - 3TET H49 124 4.039 3.454 0.171 - 3TET H50 125 4.037 3.845 0.354 - 3TET H51 126 3.845 3.509 0.304 - 3TET H52 127 3.765 3.787 0.227 - 3TET H53 128 3.725 3.658 0.471 - 3TET H54 129 3.870 3.762 0.477 - 3TET H55 130 3.886 3.592 0.526 - 3TET H56 131 4.509 3.998 -0.035 - 3TET H57 132 4.487 3.906 -0.271 - 4TET C67 133 3.722 3.636 0.106 - 4TET O7 134 3.698 3.514 0.104 - 4TET C68 135 3.670 3.723 0.000 - 4TET C69 136 3.554 3.689 -0.079 - 4TET C70 137 3.516 3.775 -0.180 - 4TET C71 138 3.602 3.881 -0.227 - 4TET C72 139 3.564 3.965 -0.345 - 4TET C73 140 3.553 4.105 -0.343 - 4TET C74 141 3.527 4.164 -0.466 - 4TET C75 142 3.513 4.090 -0.586 - 4TET O8 143 3.485 4.159 -0.700 - 4TET C76 144 3.484 4.088 -0.824 - 4TET C77 145 3.516 3.948 -0.583 - 4TET C78 146 3.549 3.886 -0.465 - 4TET C79 147 3.573 4.190 -0.230 - 4TET C80 148 3.650 4.305 -0.235 - 4TET C81 149 3.668 4.391 -0.128 - 4TET C82 150 3.622 4.355 0.001 - 4TET C83 151 3.540 4.241 0.013 - 4TET C84 152 3.523 4.154 -0.102 - 4TET C85 153 3.484 4.201 0.151 - 4TET N4 154 3.547 4.079 0.193 - 4TET C86 155 3.332 4.178 0.137 - 4TET C87 156 3.716 3.907 -0.152 - 4TET C88 157 3.753 3.831 -0.041 - 4TET H58 158 3.496 3.601 -0.051 - 4TET H59 159 3.433 3.759 -0.248 - 4TET H60 160 3.513 4.272 -0.469 - 4TET H61 161 3.460 4.159 -0.904 - 4TET H62 162 3.410 4.008 -0.829 - 4TET H63 163 3.585 4.049 -0.837 - 4TET H64 164 3.511 3.883 -0.668 - 4TET H65 165 3.555 3.778 -0.463 - 4TET H66 166 3.681 4.340 -0.332 - 4TET H67 167 3.727 4.480 -0.147 - 4TET H68 168 3.639 4.420 0.087 - 4TET H69 169 3.463 4.064 -0.096 - 4TET H70 170 3.502 4.275 0.230 - 4TET H71 171 3.517 3.994 0.146 - 4TET H72 172 3.283 4.150 0.231 - 4TET H73 173 3.310 4.090 0.075 - 4TET H74 174 3.292 4.269 0.092 - 4TET H75 175 3.788 3.985 -0.174 - 4TET H76 176 3.849 3.840 0.009 - 5CAP C89 177 4.215 2.750 0.986 - 5CAP O9 178 4.197 2.754 0.842 - 5CAP H77 179 4.275 2.662 1.010 - 5CAP H78 180 4.117 2.746 1.035 - 5CAP H79 181 4.267 2.844 1.007 - 6CAP C90 182 3.884 4.341 0.373 - 6CAP C91 183 3.863 4.191 0.328 - 6CAP C92 184 3.904 4.110 0.444 - 6CAP C93 185 3.954 4.159 0.208 - 6CAP O10 186 3.724 4.190 0.289 - 6CAP C94 187 3.664 4.074 0.258 - 6CAP O11 188 3.702 3.965 0.283 - 6CAP H80 189 3.986 4.362 0.407 - 6CAP H81 190 3.817 4.363 0.456 - 6CAP H82 191 3.858 4.417 0.299 - 6CAP H83 192 4.006 4.131 0.478 - 6CAP H84 193 3.899 4.003 0.424 - 6CAP H85 194 3.831 4.125 0.524 - 6CAP H86 195 3.933 4.056 0.176 - 6CAP H87 196 3.936 4.228 0.126 - 6CAP H88 197 4.060 4.168 0.233 - 4.30980 4.30980 4.30980 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 105600.0 - 197 - 1TET C1 1 4.366 2.788 0.726 - 1TET O1 2 4.309 2.851 0.816 - 1TET C2 3 4.286 2.742 0.611 - 1TET C3 4 4.153 2.784 0.584 - 1TET C4 5 4.087 2.750 0.468 - 1TET C5 6 4.154 2.673 0.369 - 1TET C6 7 4.079 2.624 0.252 - 1TET C7 8 4.013 2.704 0.160 - 1TET C8 9 3.927 2.644 0.069 - 1TET C9 10 3.927 2.502 0.055 - 1TET O2 11 3.837 2.463 -0.037 - 1TET C10 12 3.870 2.360 -0.136 - 1TET C11 13 4.002 2.419 0.136 - 1TET C12 14 4.076 2.486 0.232 - 1TET C13 15 4.020 2.853 0.166 - 1TET C14 16 4.142 2.918 0.163 - 1TET C15 17 4.143 3.055 0.151 - 1TET C16 18 4.025 3.132 0.164 - 1TET C17 19 3.905 3.066 0.180 - 1TET C18 20 3.904 2.925 0.181 - 1TET C19 21 3.779 3.149 0.185 - 1TET N1 22 3.773 3.228 0.063 - 1TET C20 23 3.785 3.245 0.299 - 1TET C21 24 4.281 2.624 0.395 - 1TET C22 25 4.347 2.665 0.514 - 1TET H1 26 4.103 2.854 0.651 - 1TET H2 27 3.987 2.787 0.453 - 1TET H3 28 3.866 2.704 0.003 - 1TET H4 29 3.873 2.259 -0.096 - 1TET H5 30 3.963 2.385 -0.188 - 1TET H6 31 3.785 2.358 -0.206 - 1TET H7 32 4.002 2.312 0.119 - 1TET H8 33 4.133 2.424 0.299 - 1TET H9 34 4.238 2.867 0.152 - 1TET H10 35 4.237 3.107 0.145 - 1TET H11 36 4.030 3.240 0.162 - 1TET H12 37 3.811 2.870 0.195 - 1TET H13 38 3.691 3.086 0.199 - 1TET H14 39 3.813 3.321 0.064 - 1TET H15 40 3.788 3.200 0.399 - 1TET H16 41 3.691 3.300 0.298 - 1TET H17 42 3.861 3.322 0.282 - 1TET H18 43 4.326 2.554 0.325 - 1TET H19 44 4.448 2.625 0.519 - 2TET C23 45 3.703 3.191 -0.053 - 2TET O3 46 3.645 3.080 -0.050 - 2TET C24 47 3.689 3.272 -0.180 - 2TET C25 48 3.759 3.395 -0.195 - 2TET C26 49 3.757 3.458 -0.317 - 2TET C27 50 3.672 3.421 -0.424 - 2TET C28 51 3.663 3.504 -0.541 - 2TET C29 52 3.780 3.551 -0.606 - 2TET C30 53 3.765 3.635 -0.715 - 2TET C31 54 3.637 3.666 -0.768 - 2TET O4 55 3.643 3.734 -0.889 - 2TET C32 56 3.530 3.813 -0.925 - 2TET C33 57 3.523 3.610 -0.716 - 2TET C34 58 3.537 3.537 -0.600 - 2TET C35 59 3.926 3.519 -0.571 - 2TET C36 60 3.977 3.392 -0.530 - 2TET C37 61 4.108 3.363 -0.503 - 2TET C38 62 4.204 3.467 -0.516 - 2TET C39 63 4.161 3.595 -0.559 - 2TET C40 64 4.026 3.621 -0.593 - 2TET C41 65 4.281 3.696 -0.559 - 2TET N2 66 4.255 3.797 -0.453 - 2TET C42 67 4.292 3.776 -0.687 - 2TET C43 68 3.597 3.307 -0.405 - 2TET C44 69 3.611 3.231 -0.287 - 2TET H20 70 3.816 3.432 -0.109 - 2TET H21 71 3.824 3.542 -0.332 - 2TET H22 72 3.855 3.669 -0.768 - 2TET H23 73 3.451 3.743 -0.954 - 2TET H24 74 3.545 3.879 -1.010 - 2TET H25 75 3.506 3.873 -0.837 - 2TET H26 76 3.425 3.625 -0.762 - 2TET H27 77 3.448 3.496 -0.553 - 2TET H28 78 3.911 3.307 -0.514 - 2TET H29 79 4.132 3.265 -0.461 - 2TET H30 80 4.308 3.451 -0.492 - 2TET H31 81 4.002 3.720 -0.629 - 2TET H32 82 4.374 3.642 -0.539 - 2TET H33 83 4.175 3.780 -0.392 - 2TET H34 84 4.201 3.830 -0.713 - 2TET H35 85 4.312 3.706 -0.768 - 2TET H36 86 4.376 3.846 -0.683 - 2TET H37 87 3.524 3.272 -0.476 - 2TET H38 88 3.561 3.136 -0.278 - 3TET C45 89 4.354 3.884 -0.413 - 3TET O5 90 4.462 3.890 -0.468 - 3TET C46 91 4.341 3.960 -0.287 - 3TET C47 92 4.221 3.956 -0.215 - 3TET C48 93 4.196 4.023 -0.091 - 3TET C49 94 4.307 4.090 -0.036 - 3TET C50 95 4.295 4.150 0.102 - 3TET C51 96 4.249 4.073 0.208 - 3TET C52 97 4.222 4.133 0.330 - 3TET C53 98 4.241 4.272 0.346 - 3TET O6 99 4.201 4.339 0.457 - 3TET C54 100 4.176 4.264 0.576 - 3TET C55 101 4.282 4.351 0.235 - 3TET C56 102 4.314 4.290 0.118 - 3TET C57 103 4.240 3.929 0.203 - 3TET C58 104 4.353 3.846 0.170 - 3TET C59 105 4.342 3.705 0.168 - 3TET C60 106 4.217 3.653 0.203 - 3TET C61 107 4.108 3.728 0.235 - 3TET C62 108 4.124 3.866 0.236 - 3TET C63 109 3.977 3.658 0.264 - 3TET N3 110 3.874 3.722 0.185 - 3TET C64 111 3.942 3.662 0.416 - 3TET C65 112 4.426 4.094 -0.106 - 3TET C66 113 4.444 4.036 -0.229 - 3TET H39 114 4.140 3.892 -0.250 - 3TET H40 115 4.102 4.009 -0.039 - 3TET H41 116 4.185 4.072 0.412 - 3TET H42 117 4.151 4.324 0.665 - 3TET H43 118 4.262 4.205 0.606 - 3TET H44 119 4.087 4.201 0.564 - 3TET H45 120 4.289 4.458 0.251 - 3TET H46 121 4.348 4.348 0.034 - 3TET H47 122 4.445 3.901 0.151 - 3TET H48 123 4.419 3.636 0.139 - 3TET H49 124 4.219 3.545 0.188 - 3TET H50 125 4.038 3.927 0.259 - 3TET H51 126 3.987 3.553 0.231 - 3TET H52 127 3.859 3.820 0.206 - 3TET H53 128 4.022 3.611 0.470 - 3TET H54 129 3.843 3.617 0.436 - 3TET H55 130 3.935 3.767 0.449 - 3TET H56 131 4.511 4.137 -0.054 - 3TET H57 132 4.537 4.039 -0.285 - 4TET C67 133 3.787 3.654 0.103 - 4TET O7 134 3.776 3.536 0.121 - 4TET C68 135 3.715 3.731 -0.003 - 4TET C69 136 3.612 3.672 -0.083 - 4TET C70 137 3.552 3.742 -0.184 - 4TET C71 138 3.587 3.874 -0.211 - 4TET C72 139 3.515 3.951 -0.318 - 4TET C73 140 3.454 4.077 -0.301 - 4TET C74 141 3.383 4.137 -0.404 - 4TET C75 142 3.365 4.077 -0.529 - 4TET O8 143 3.294 4.138 -0.628 - 4TET C76 144 3.213 4.254 -0.605 - 4TET C77 145 3.422 3.951 -0.544 - 4TET C78 146 3.496 3.888 -0.439 - 4TET C79 147 3.457 4.155 -0.169 - 4TET C80 148 3.474 4.293 -0.159 - 4TET C81 149 3.463 4.366 -0.040 - 4TET C82 150 3.440 4.294 0.076 - 4TET C83 151 3.424 4.154 0.073 - 4TET C84 152 3.432 4.089 -0.052 - 4TET C85 153 3.411 4.069 0.194 - 4TET N4 154 3.537 3.993 0.204 - 4TET C86 155 3.297 3.974 0.191 - 4TET C87 156 3.689 3.935 -0.134 - 4TET C88 157 3.755 3.860 -0.034 - 4TET H58 158 3.576 3.573 -0.057 - 4TET H59 159 3.473 3.691 -0.237 - 4TET H60 160 3.336 4.235 -0.392 - 4TET H61 161 3.167 4.279 -0.700 - 4TET H62 162 3.278 4.337 -0.578 - 4TET H63 163 3.139 4.236 -0.527 - 4TET H64 164 3.421 3.907 -0.644 - 4TET H65 165 3.557 3.804 -0.467 - 4TET H66 166 3.484 4.353 -0.248 - 4TET H67 167 3.473 4.474 -0.043 - 4TET H68 168 3.430 4.336 0.176 - 4TET H69 169 3.416 3.982 -0.067 - 4TET H70 170 3.392 4.125 0.285 - 4TET H71 171 3.529 3.891 0.204 - 4TET H72 172 3.201 4.020 0.169 - 4TET H73 173 3.292 3.922 0.287 - 4TET H74 174 3.310 3.898 0.113 - 4TET H75 175 3.718 4.038 -0.155 - 4TET H76 176 3.830 3.913 0.024 - 5CAP C89 177 4.565 2.774 0.853 - 5CAP O9 178 4.499 2.754 0.726 - 5CAP H77 179 4.663 2.726 0.855 - 5CAP H78 180 4.513 2.720 0.932 - 5CAP H79 181 4.571 2.878 0.887 - 6CAP C90 182 3.758 4.395 0.249 - 6CAP C91 183 3.798 4.249 0.254 - 6CAP C92 184 3.868 4.217 0.386 - 6CAP C93 185 3.886 4.211 0.128 - 6CAP O10 186 3.669 4.179 0.250 - 6CAP C94 187 3.654 4.045 0.250 - 6CAP O11 188 3.736 3.967 0.287 - 6CAP H80 189 3.845 4.458 0.271 - 6CAP H81 190 3.677 4.410 0.320 - 6CAP H82 191 3.725 4.419 0.147 - 6CAP H83 192 3.806 4.225 0.477 - 6CAP H84 193 3.950 4.289 0.395 - 6CAP H85 194 3.921 4.122 0.392 - 6CAP H86 195 3.987 4.255 0.133 - 6CAP H87 196 3.889 4.102 0.124 - 6CAP H88 197 3.835 4.240 0.036 - 4.31878 4.31878 4.31878 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106000.0 - 197 - 1TET C1 1 4.426 2.919 0.652 - 1TET O1 2 4.394 3.030 0.697 - 1TET C2 3 4.335 2.856 0.558 - 1TET C3 4 4.202 2.907 0.537 - 1TET C4 5 4.108 2.853 0.447 - 1TET C5 6 4.139 2.741 0.374 - 1TET C6 7 4.040 2.662 0.297 - 1TET C7 8 3.963 2.725 0.195 - 1TET C8 9 3.879 2.654 0.112 - 1TET C9 10 3.851 2.521 0.138 - 1TET O2 11 3.764 2.461 0.046 - 1TET C10 12 3.685 2.348 0.095 - 1TET C11 13 3.921 2.458 0.243 - 1TET C12 14 4.017 2.528 0.318 - 1TET C13 15 3.982 2.862 0.153 - 1TET C14 16 4.105 2.906 0.108 - 1TET C15 17 4.122 3.031 0.048 - 1TET C16 18 4.014 3.117 0.038 - 1TET C17 19 3.892 3.072 0.076 - 1TET C18 20 3.876 2.950 0.144 - 1TET C19 21 3.769 3.157 0.065 - 1TET N1 22 3.770 3.239 -0.062 - 1TET C20 23 3.759 3.245 0.186 - 1TET C21 24 4.263 2.679 0.397 - 1TET C22 25 4.357 2.732 0.486 - 1TET H1 26 4.167 2.992 0.595 - 1TET H2 27 4.011 2.897 0.425 - 1TET H3 28 3.828 2.692 0.025 - 1TET H4 29 3.754 2.264 0.104 - 1TET H5 30 3.602 2.323 0.027 - 1TET H6 31 3.650 2.366 0.196 - 1TET H7 32 3.915 2.351 0.256 - 1TET H8 33 4.059 2.486 0.409 - 1TET H9 34 4.188 2.839 0.131 - 1TET H10 35 4.219 3.057 0.008 - 1TET H11 36 4.024 3.219 0.002 - 1TET H12 37 3.777 2.925 0.178 - 1TET H13 38 3.685 3.086 0.066 - 1TET H14 39 3.840 3.313 -0.067 - 1TET H15 40 3.841 3.316 0.182 - 1TET H16 41 3.755 3.196 0.285 - 1TET H17 42 3.663 3.298 0.183 - 1TET H18 43 4.282 2.581 0.355 - 1TET H19 44 4.451 2.678 0.498 - 2TET C23 45 3.671 3.243 -0.159 - 2TET O3 46 3.570 3.176 -0.134 - 2TET C24 47 3.682 3.326 -0.282 - 2TET C25 48 3.775 3.430 -0.284 - 2TET C26 49 3.773 3.517 -0.396 - 2TET C27 50 3.696 3.482 -0.508 - 2TET C28 51 3.697 3.566 -0.632 - 2TET C29 52 3.815 3.619 -0.695 - 2TET C30 53 3.797 3.707 -0.804 - 2TET C31 54 3.674 3.744 -0.852 - 2TET O4 55 3.674 3.838 -0.953 - 2TET C32 56 3.544 3.874 -1.010 - 2TET C33 57 3.564 3.688 -0.790 - 2TET C34 58 3.572 3.606 -0.685 - 2TET C35 59 3.956 3.584 -0.648 - 2TET C36 60 3.992 3.455 -0.615 - 2TET C37 61 4.129 3.416 -0.595 - 2TET C38 62 4.224 3.519 -0.582 - 2TET C39 63 4.188 3.651 -0.599 - 2TET C40 64 4.058 3.682 -0.643 - 2TET C41 65 4.292 3.762 -0.571 - 2TET N2 66 4.266 3.820 -0.439 - 2TET C42 67 4.295 3.867 -0.685 - 2TET C43 68 3.610 3.372 -0.509 - 2TET C44 69 3.604 3.293 -0.395 - 2TET H20 70 3.840 3.448 -0.198 - 2TET H21 71 3.836 3.604 -0.394 - 2TET H22 72 3.888 3.745 -0.848 - 2TET H23 73 3.503 3.781 -1.051 - 2TET H24 74 3.548 3.942 -1.095 - 2TET H25 75 3.470 3.931 -0.953 - 2TET H26 76 3.467 3.714 -0.834 - 2TET H27 77 3.480 3.558 -0.653 - 2TET H28 78 3.920 3.375 -0.627 - 2TET H29 79 4.157 3.315 -0.564 - 2TET H30 80 4.328 3.494 -0.564 - 2TET H31 81 4.027 3.786 -0.647 - 2TET H32 82 4.392 3.722 -0.560 - 2TET H33 83 4.179 3.796 -0.392 - 2TET H34 84 4.297 3.824 -0.785 - 2TET H35 85 4.390 3.918 -0.683 - 2TET H36 86 4.215 3.942 -0.675 - 2TET H37 87 3.556 3.342 -0.597 - 2TET H38 88 3.540 3.206 -0.391 - 3TET C45 89 4.349 3.913 -0.385 - 3TET O5 90 4.452 3.942 -0.446 - 3TET C46 91 4.334 3.970 -0.249 - 3TET C47 92 4.224 3.926 -0.161 - 3TET C48 93 4.212 3.989 -0.037 - 3TET C49 94 4.299 4.086 0.014 - 3TET C50 95 4.279 4.135 0.155 - 3TET C51 96 4.252 4.046 0.270 - 3TET C52 97 4.229 4.103 0.391 - 3TET C53 98 4.240 4.245 0.410 - 3TET O6 99 4.216 4.288 0.536 - 3TET C54 100 4.200 4.428 0.561 - 3TET C55 101 4.281 4.322 0.310 - 3TET C56 102 4.295 4.271 0.183 - 3TET C57 103 4.253 3.898 0.261 - 3TET C58 104 4.369 3.834 0.213 - 3TET C59 105 4.368 3.699 0.191 - 3TET C60 106 4.252 3.627 0.219 - 3TET C61 107 4.136 3.685 0.271 - 3TET C62 108 4.136 3.825 0.293 - 3TET C63 109 4.008 3.606 0.288 - 3TET N3 110 3.906 3.663 0.202 - 3TET C64 111 3.952 3.607 0.432 - 3TET C65 112 4.407 4.123 -0.078 - 3TET C66 113 4.421 4.070 -0.202 - 3TET H39 114 4.149 3.857 -0.197 - 3TET H40 115 4.123 3.965 0.020 - 3TET H41 116 4.201 4.039 0.475 - 3TET H42 117 4.287 4.491 0.538 - 3TET H43 118 4.171 4.438 0.666 - 3TET H44 119 4.115 4.465 0.503 - 3TET H45 120 4.302 4.428 0.321 - 3TET H46 121 4.316 4.335 0.098 - 3TET H47 122 4.460 3.892 0.204 - 3TET H48 123 4.453 3.641 0.158 - 3TET H49 124 4.257 3.519 0.225 - 3TET H50 125 4.044 3.869 0.329 - 3TET H51 126 4.029 3.502 0.260 - 3TET H52 127 3.875 3.758 0.221 - 3TET H53 128 4.033 3.577 0.498 - 3TET H54 129 3.872 3.535 0.450 - 3TET H55 130 3.905 3.703 0.458 - 3TET H56 131 4.484 4.188 -0.040 - 3TET H57 132 4.502 4.099 -0.270 - 4TET C67 133 3.872 3.613 0.078 - 4TET O7 134 3.925 3.513 0.033 - 4TET C68 135 3.768 3.682 0.007 - 4TET C69 136 3.651 3.608 -0.023 - 4TET C70 137 3.553 3.658 -0.113 - 4TET C71 138 3.565 3.791 -0.158 - 4TET C72 139 3.470 3.847 -0.254 - 4TET C73 140 3.413 3.980 -0.241 - 4TET C74 141 3.330 4.030 -0.344 - 4TET C75 142 3.286 3.946 -0.442 - 4TET O8 143 3.197 4.007 -0.529 - 4TET C76 144 3.101 3.916 -0.590 - 4TET C77 145 3.332 3.815 -0.453 - 4TET C78 146 3.420 3.772 -0.360 - 4TET C79 147 3.443 4.066 -0.124 - 4TET C80 148 3.468 4.200 -0.140 - 4TET C81 149 3.477 4.283 -0.031 - 4TET C82 150 3.469 4.231 0.096 - 4TET C83 151 3.437 4.094 0.121 - 4TET C84 152 3.428 4.011 0.004 - 4TET C85 153 3.439 4.048 0.260 - 4TET N4 154 3.559 3.965 0.285 - 4TET C86 155 3.319 3.961 0.300 - 4TET C87 156 3.680 3.862 -0.123 - 4TET C88 157 3.777 3.814 -0.041 - 4TET H58 158 3.636 3.513 0.026 - 4TET H59 159 3.472 3.591 -0.135 - 4TET H60 160 3.291 4.132 -0.346 - 4TET H61 161 3.034 3.978 -0.651 - 4TET H62 162 3.042 3.863 -0.514 - 4TET H63 163 3.151 3.842 -0.652 - 4TET H64 164 3.292 3.745 -0.527 - 4TET H65 165 3.454 3.670 -0.373 - 4TET H66 166 3.479 4.242 -0.240 - 4TET H67 167 3.502 4.387 -0.053 - 4TET H68 168 3.479 4.304 0.174 - 4TET H69 169 3.397 3.910 0.030 - 4TET H70 170 3.440 4.133 0.329 - 4TET H71 171 3.554 3.869 0.250 - 4TET H72 172 3.226 4.019 0.306 - 4TET H73 173 3.332 3.914 0.398 - 4TET H74 174 3.299 3.871 0.241 - 4TET H75 175 3.690 3.963 -0.162 - 4TET H76 176 3.866 3.874 -0.022 - 5CAP C89 177 4.649 2.948 0.723 - 5CAP O9 178 4.546 2.853 0.672 - 5CAP H77 179 4.746 2.904 0.696 - 5CAP H78 180 4.645 2.951 0.831 - 5CAP H79 181 4.637 3.050 0.683 - 6CAP C90 182 3.816 4.365 0.258 - 6CAP C91 183 3.832 4.211 0.283 - 6CAP C92 184 3.877 4.189 0.426 - 6CAP C93 185 3.934 4.148 0.186 - 6CAP O10 186 3.702 4.153 0.267 - 6CAP C94 187 3.684 4.022 0.281 - 6CAP O11 188 3.777 3.940 0.285 - 6CAP H80 189 3.915 4.412 0.268 - 6CAP H81 190 3.740 4.419 0.317 - 6CAP H82 191 3.775 4.377 0.157 - 6CAP H83 192 3.973 4.240 0.443 - 6CAP H84 193 3.888 4.084 0.453 - 6CAP H85 194 3.803 4.225 0.497 - 6CAP H86 195 4.010 4.221 0.155 - 6CAP H87 196 3.997 4.068 0.226 - 6CAP H88 197 3.893 4.105 0.094 - 4.32931 4.32931 4.32931 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106200.0 - 197 - 1TET C1 1 4.168 2.950 0.794 - 1TET O1 2 4.269 2.934 0.867 - 1TET C2 3 4.171 2.872 0.665 - 1TET C3 4 4.284 2.787 0.627 - 1TET C4 5 4.267 2.722 0.499 - 1TET C5 6 4.151 2.733 0.418 - 1TET C6 7 4.131 2.657 0.292 - 1TET C7 8 4.087 2.714 0.170 - 1TET C8 9 4.059 2.629 0.061 - 1TET C9 10 4.086 2.495 0.062 - 1TET O2 11 4.063 2.406 -0.033 - 1TET C10 12 4.005 2.446 -0.156 - 1TET C11 13 4.142 2.443 0.184 - 1TET C12 14 4.163 2.524 0.298 - 1TET C13 15 4.074 2.862 0.150 - 1TET C14 16 4.186 2.942 0.166 - 1TET C15 17 4.176 3.080 0.147 - 1TET C16 18 4.051 3.132 0.123 - 1TET C17 19 3.929 3.048 0.111 - 1TET C18 20 3.952 2.909 0.126 - 1TET C19 21 3.797 3.108 0.092 - 1TET N1 22 3.792 3.200 -0.024 - 1TET C20 23 3.756 3.191 0.213 - 1TET C21 24 4.051 2.817 0.464 - 1TET C22 25 4.055 2.887 0.582 - 1TET H1 26 4.364 2.768 0.699 - 1TET H2 27 4.350 2.660 0.464 - 1TET H3 28 4.009 2.674 -0.024 - 1TET H4 29 4.067 2.525 -0.200 - 1TET H5 30 3.916 2.506 -0.138 - 1TET H6 31 3.982 2.363 -0.222 - 1TET H7 32 4.171 2.338 0.185 - 1TET H8 33 4.206 2.472 0.383 - 1TET H9 34 4.283 2.903 0.191 - 1TET H10 35 4.262 3.145 0.158 - 1TET H11 36 4.055 3.241 0.113 - 1TET H12 37 3.864 2.848 0.113 - 1TET H13 38 3.717 3.034 0.080 - 1TET H14 39 3.806 3.299 -0.003 - 1TET H15 40 3.653 3.227 0.213 - 1TET H16 41 3.818 3.280 0.226 - 1TET H17 42 3.764 3.123 0.299 - 1TET H18 43 3.959 2.832 0.407 - 1TET H19 44 3.964 2.943 0.596 - 2TET C23 45 3.739 3.167 -0.146 - 2TET O3 46 3.723 3.044 -0.170 - 2TET C24 47 3.701 3.255 -0.252 - 2TET C25 48 3.771 3.375 -0.267 - 2TET C26 49 3.745 3.460 -0.373 - 2TET C27 50 3.642 3.434 -0.469 - 2TET C28 51 3.614 3.519 -0.584 - 2TET C29 52 3.710 3.592 -0.658 - 2TET C30 53 3.662 3.670 -0.764 - 2TET C31 54 3.527 3.679 -0.801 - 2TET O4 55 3.481 3.760 -0.903 - 2TET C32 56 3.570 3.827 -0.991 - 2TET C33 57 3.435 3.601 -0.733 - 2TET C34 58 3.477 3.522 -0.616 - 2TET C35 59 3.854 3.573 -0.643 - 2TET C36 60 3.912 3.446 -0.644 - 2TET C37 61 4.050 3.428 -0.638 - 2TET C38 62 4.134 3.537 -0.648 - 2TET C39 63 4.080 3.667 -0.654 - 2TET C40 64 3.942 3.687 -0.643 - 2TET C41 65 4.180 3.781 -0.663 - 2TET N2 66 4.196 3.845 -0.528 - 2TET C42 67 4.132 3.881 -0.772 - 2TET C43 68 3.586 3.305 -0.467 - 2TET C44 69 3.614 3.220 -0.351 - 2TET H20 70 3.847 3.410 -0.198 - 2TET H21 71 3.810 3.546 -0.386 - 2TET H22 72 3.734 3.722 -0.825 - 2TET H23 73 3.622 3.910 -0.943 - 2TET H24 74 3.516 3.867 -1.078 - 2TET H25 75 3.635 3.752 -1.034 - 2TET H26 76 3.331 3.619 -0.756 - 2TET H27 77 3.400 3.473 -0.559 - 2TET H28 78 3.852 3.357 -0.644 - 2TET H29 79 4.099 3.332 -0.624 - 2TET H30 80 4.243 3.526 -0.649 - 2TET H31 81 3.894 3.784 -0.638 - 2TET H32 82 4.276 3.749 -0.704 - 2TET H33 83 4.116 3.843 -0.465 - 2TET H34 84 4.118 3.832 -0.868 - 2TET H35 85 4.207 3.961 -0.777 - 2TET H36 86 4.033 3.919 -0.747 - 2TET H37 87 3.521 3.264 -0.544 - 2TET H38 88 3.560 3.126 -0.338 - 3TET C45 89 4.297 3.919 -0.476 - 3TET O5 90 4.388 3.951 -0.549 - 3TET C46 91 4.295 3.970 -0.336 - 3TET C47 92 4.201 3.937 -0.239 - 3TET C48 93 4.209 3.978 -0.101 - 3TET C49 94 4.319 4.054 -0.053 - 3TET C50 95 4.325 4.107 0.088 - 3TET C51 96 4.288 4.035 0.199 - 3TET C52 97 4.282 4.106 0.323 - 3TET C53 98 4.326 4.238 0.338 - 3TET O6 99 4.351 4.304 0.456 - 3TET C54 100 4.361 4.231 0.577 - 3TET C55 101 4.360 4.301 0.226 - 3TET C56 102 4.363 4.243 0.102 - 3TET C57 103 4.263 3.890 0.194 - 3TET C58 104 4.370 3.806 0.163 - 3TET C59 105 4.357 3.670 0.174 - 3TET C60 106 4.234 3.609 0.202 - 3TET C61 107 4.123 3.696 0.229 - 3TET C62 108 4.142 3.837 0.232 - 3TET C63 109 3.992 3.621 0.265 - 3TET N3 110 3.889 3.679 0.180 - 3TET C64 111 3.949 3.628 0.412 - 3TET C65 112 4.417 4.094 -0.154 - 3TET C66 113 4.402 4.050 -0.287 - 3TET H39 114 4.109 3.887 -0.262 - 3TET H40 115 4.130 3.945 -0.034 - 3TET H41 116 4.261 4.055 0.416 - 3TET H42 117 4.263 4.188 0.599 - 3TET H43 118 4.392 4.295 0.659 - 3TET H44 119 4.428 4.144 0.571 - 3TET H45 120 4.387 4.406 0.225 - 3TET H46 121 4.382 4.315 0.024 - 3TET H47 122 4.460 3.861 0.136 - 3TET H48 123 4.440 3.602 0.158 - 3TET H49 124 4.236 3.501 0.215 - 3TET H50 125 4.055 3.894 0.265 - 3TET H51 126 4.006 3.515 0.248 - 3TET H52 127 3.859 3.772 0.205 - 3TET H53 128 3.911 3.725 0.445 - 3TET H54 129 4.037 3.605 0.470 - 3TET H55 130 3.870 3.554 0.429 - 3TET H56 131 4.499 4.163 -0.135 - 3TET H57 132 4.480 4.066 -0.361 - 4TET C67 133 3.821 3.617 0.079 - 4TET O7 134 3.842 3.496 0.051 - 4TET C68 135 3.743 3.692 -0.017 - 4TET C69 136 3.639 3.626 -0.090 - 4TET C70 137 3.558 3.706 -0.179 - 4TET C71 138 3.596 3.841 -0.203 - 4TET C72 139 3.515 3.914 -0.299 - 4TET C73 140 3.465 4.046 -0.280 - 4TET C74 141 3.393 4.105 -0.387 - 4TET C75 142 3.381 4.039 -0.509 - 4TET O8 143 3.327 4.112 -0.611 - 4TET C76 144 3.267 4.039 -0.716 - 4TET C77 145 3.439 3.910 -0.524 - 4TET C78 146 3.498 3.839 -0.421 - 4TET C79 147 3.472 4.120 -0.153 - 4TET C80 148 3.490 4.260 -0.158 - 4TET C81 149 3.501 4.340 -0.043 - 4TET C82 150 3.489 4.281 0.080 - 4TET C83 151 3.469 4.139 0.089 - 4TET C84 152 3.460 4.060 -0.030 - 4TET C85 153 3.477 4.078 0.226 - 4TET N4 154 3.596 3.996 0.226 - 4TET C86 155 3.359 3.987 0.263 - 4TET C87 156 3.707 3.902 -0.149 - 4TET C88 157 3.771 3.832 -0.050 - 4TET H58 158 3.606 3.527 -0.062 - 4TET H59 159 3.466 3.667 -0.220 - 4TET H60 160 3.349 4.203 -0.371 - 4TET H61 161 3.226 3.944 -0.680 - 4TET H62 162 3.346 4.017 -0.788 - 4TET H63 163 3.185 4.092 -0.765 - 4TET H64 164 3.423 3.857 -0.616 - 4TET H65 165 3.529 3.736 -0.437 - 4TET H66 166 3.498 4.311 -0.254 - 4TET H67 167 3.513 4.448 -0.052 - 4TET H68 168 3.488 4.343 0.168 - 4TET H69 169 3.425 3.957 -0.022 - 4TET H70 170 3.483 4.156 0.302 - 4TET H71 171 3.617 3.941 0.142 - 4TET H72 172 3.355 3.956 0.368 - 4TET H73 173 3.356 3.893 0.207 - 4TET H74 174 3.262 4.033 0.247 - 4TET H75 175 3.747 4.001 -0.166 - 4TET H76 176 3.851 3.877 0.008 - 5CAP C89 177 4.056 3.061 0.971 - 5CAP O9 178 4.049 3.006 0.839 - 5CAP H77 179 4.140 3.131 0.974 - 5CAP H78 180 4.091 2.986 1.043 - 5CAP H79 181 3.967 3.110 1.012 - 6CAP C90 182 3.951 4.228 0.379 - 6CAP C91 183 3.831 4.170 0.464 - 6CAP C92 184 3.786 4.287 0.561 - 6CAP C93 185 3.888 4.058 0.552 - 6CAP O10 186 3.707 4.130 0.391 - 6CAP C94 187 3.705 4.018 0.310 - 6CAP O11 188 3.796 3.932 0.302 - 6CAP H80 189 4.001 4.150 0.320 - 6CAP H81 190 4.025 4.282 0.438 - 6CAP H82 191 3.910 4.304 0.311 - 6CAP H83 192 3.695 4.259 0.616 - 6CAP H84 193 3.764 4.382 0.511 - 6CAP H85 194 3.866 4.312 0.632 - 6CAP H86 195 3.952 3.987 0.500 - 6CAP H87 196 3.950 4.105 0.629 - 6CAP H88 197 3.806 4.010 0.607 - 4.33026 4.33026 4.33026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106400.0 - 197 - 1TET C1 1 4.321 2.867 0.714 - 1TET O1 2 4.236 2.873 0.808 - 1TET C2 3 4.274 2.838 0.573 - 1TET C3 4 4.135 2.819 0.543 - 1TET C4 5 4.102 2.808 0.409 - 1TET C5 6 4.203 2.797 0.307 - 1TET C6 7 4.171 2.777 0.169 - 1TET C7 8 4.087 2.864 0.103 - 1TET C8 9 4.052 2.827 -0.033 - 1TET C9 10 4.103 2.710 -0.094 - 1TET O2 11 4.065 2.677 -0.222 - 1TET C10 12 4.083 2.543 -0.269 - 1TET C11 13 4.191 2.632 -0.020 - 1TET C12 14 4.225 2.663 0.110 - 1TET C13 15 4.025 2.988 0.154 - 1TET C14 16 4.098 3.080 0.228 - 1TET C15 17 4.033 3.192 0.283 - 1TET C16 18 3.897 3.212 0.262 - 1TET C17 19 3.818 3.122 0.183 - 1TET C18 20 3.890 3.008 0.134 - 1TET C19 21 3.670 3.140 0.148 - 1TET N1 22 3.666 3.238 0.032 - 1TET C20 23 3.588 3.207 0.258 - 1TET C21 24 4.334 2.803 0.343 - 1TET C22 25 4.368 2.827 0.472 - 1TET H1 26 4.066 2.823 0.627 - 1TET H2 27 3.995 2.810 0.394 - 1TET H3 28 3.985 2.883 -0.099 - 1TET H4 29 4.075 2.468 -0.190 - 1TET H5 30 4.176 2.531 -0.326 - 1TET H6 31 4.006 2.512 -0.342 - 1TET H7 32 4.239 2.550 -0.072 - 1TET H8 33 4.289 2.595 0.166 - 1TET H9 34 4.201 3.053 0.249 - 1TET H10 35 4.089 3.261 0.343 - 1TET H11 36 3.846 3.301 0.296 - 1TET H12 37 3.832 2.942 0.072 - 1TET H13 38 3.633 3.042 0.118 - 1TET H14 39 3.724 3.321 0.034 - 1TET H15 40 3.599 3.316 0.259 - 1TET H16 41 3.606 3.171 0.360 - 1TET H17 42 3.483 3.187 0.237 - 1TET H18 43 4.411 2.793 0.266 - 1TET H19 44 4.473 2.835 0.499 - 2TET C23 45 3.594 3.209 -0.082 - 2TET O3 46 3.530 3.103 -0.083 - 2TET C24 47 3.600 3.294 -0.206 - 2TET C25 48 3.685 3.400 -0.225 - 2TET C26 49 3.691 3.467 -0.345 - 2TET C27 50 3.612 3.429 -0.450 - 2TET C28 51 3.616 3.505 -0.576 - 2TET C29 52 3.735 3.534 -0.647 - 2TET C30 53 3.724 3.621 -0.752 - 2TET C31 54 3.601 3.670 -0.806 - 2TET O4 55 3.595 3.750 -0.919 - 2TET C32 56 3.713 3.823 -0.953 - 2TET C33 57 3.481 3.634 -0.738 - 2TET C34 58 3.490 3.541 -0.632 - 2TET C35 59 3.871 3.480 -0.616 - 2TET C36 60 3.886 3.339 -0.602 - 2TET C37 61 4.011 3.284 -0.575 - 2TET C38 62 4.127 3.369 -0.570 - 2TET C39 63 4.112 3.507 -0.584 - 2TET C40 64 3.984 3.565 -0.604 - 2TET C41 65 4.232 3.595 -0.590 - 2TET N2 66 4.231 3.692 -0.484 - 2TET C42 67 4.241 3.674 -0.716 - 2TET C43 68 3.521 3.323 -0.441 - 2TET C44 69 3.517 3.257 -0.318 - 2TET H20 70 3.730 3.439 -0.134 - 2TET H21 71 3.748 3.560 -0.353 - 2TET H22 72 3.815 3.647 -0.805 - 2TET H23 73 3.802 3.760 -0.964 - 2TET H24 74 3.729 3.904 -0.882 - 2TET H25 75 3.698 3.862 -1.055 - 2TET H26 76 3.390 3.688 -0.763 - 2TET H27 77 3.400 3.506 -0.580 - 2TET H28 78 3.794 3.280 -0.597 - 2TET H29 79 4.020 3.176 -0.574 - 2TET H30 80 4.224 3.327 -0.547 - 2TET H31 81 3.962 3.669 -0.624 - 2TET H32 82 4.319 3.529 -0.581 - 2TET H33 83 4.137 3.707 -0.445 - 2TET H34 84 4.335 3.729 -0.717 - 2TET H35 85 4.158 3.743 -0.731 - 2TET H36 86 4.242 3.606 -0.803 - 2TET H37 87 3.463 3.291 -0.527 - 2TET H38 88 3.453 3.171 -0.301 - 3TET C45 89 4.337 3.748 -0.422 - 3TET O5 90 4.448 3.729 -0.474 - 3TET C46 91 4.318 3.824 -0.299 - 3TET C47 92 4.205 3.817 -0.216 - 3TET C48 93 4.191 3.892 -0.103 - 3TET C49 94 4.303 3.975 -0.053 - 3TET C50 95 4.291 4.049 0.073 - 3TET C51 96 4.238 3.987 0.191 - 3TET C52 97 4.215 4.069 0.301 - 3TET C53 98 4.244 4.205 0.300 - 3TET O6 99 4.215 4.268 0.417 - 3TET C54 100 4.213 4.413 0.427 - 3TET C55 101 4.317 4.263 0.195 - 3TET C56 102 4.326 4.189 0.078 - 3TET C57 103 4.216 3.838 0.203 - 3TET C58 104 4.308 3.739 0.170 - 3TET C59 105 4.270 3.606 0.179 - 3TET C60 106 4.146 3.565 0.219 - 3TET C61 107 4.059 3.661 0.264 - 3TET C62 108 4.091 3.793 0.256 - 3TET C63 109 3.924 3.618 0.314 - 3TET N3 110 3.833 3.690 0.232 - 3TET C64 111 3.896 3.655 0.460 - 3TET C65 112 4.412 3.988 -0.141 - 3TET C66 113 4.422 3.913 -0.257 - 3TET H39 114 4.121 3.753 -0.243 - 3TET H40 115 4.098 3.886 -0.049 - 3TET H41 116 4.164 4.028 0.386 - 3TET H42 117 4.166 4.443 0.521 - 3TET H43 118 4.164 4.454 0.340 - 3TET H44 119 4.320 4.441 0.424 - 3TET H45 120 4.350 4.367 0.195 - 3TET H46 121 4.377 4.231 -0.008 - 3TET H47 122 4.398 3.780 0.125 - 3TET H48 123 4.349 3.533 0.160 - 3TET H49 124 4.128 3.459 0.230 - 3TET H50 125 4.023 3.870 0.291 - 3TET H51 126 3.914 3.508 0.313 - 3TET H52 127 3.820 3.789 0.256 - 3TET H53 128 3.968 3.610 0.529 - 3TET H54 129 3.795 3.631 0.494 - 3TET H55 130 3.898 3.765 0.468 - 3TET H56 131 4.498 4.047 -0.110 - 3TET H57 132 4.511 3.909 -0.317 - 4TET C67 133 3.769 3.625 0.127 - 4TET O7 134 3.770 3.505 0.117 - 4TET C68 135 3.714 3.708 0.025 - 4TET C69 136 3.589 3.677 -0.038 - 4TET C70 137 3.527 3.750 -0.133 - 4TET C71 138 3.590 3.865 -0.174 - 4TET C72 139 3.534 3.937 -0.294 - 4TET C73 140 3.494 4.072 -0.291 - 4TET C74 141 3.441 4.129 -0.405 - 4TET C75 142 3.422 4.050 -0.526 - 4TET O8 143 3.370 4.111 -0.635 - 4TET C76 144 3.375 4.039 -0.763 - 4TET C77 145 3.451 3.915 -0.522 - 4TET C78 146 3.504 3.859 -0.405 - 4TET C79 147 3.522 4.167 -0.181 - 4TET C80 148 3.567 4.302 -0.210 - 4TET C81 149 3.590 4.391 -0.102 - 4TET C82 150 3.560 4.356 0.032 - 4TET C83 151 3.524 4.219 0.060 - 4TET C84 152 3.494 4.129 -0.047 - 4TET C85 153 3.516 4.182 0.206 - 4TET N4 154 3.618 4.077 0.218 - 4TET C86 155 3.379 4.124 0.241 - 4TET C87 156 3.709 3.910 -0.116 - 4TET C88 157 3.767 3.832 -0.015 - 4TET H58 158 3.547 3.585 0.001 - 4TET H59 159 3.435 3.718 -0.180 - 4TET H60 160 3.415 4.234 -0.412 - 4TET H61 161 3.340 4.109 -0.839 - 4TET H62 162 3.311 3.951 -0.758 - 4TET H63 163 3.472 4.006 -0.798 - 4TET H64 164 3.431 3.847 -0.603 - 4TET H65 165 3.527 3.753 -0.399 - 4TET H66 166 3.589 4.335 -0.312 - 4TET H67 167 3.629 4.492 -0.120 - 4TET H68 168 3.570 4.426 0.114 - 4TET H69 169 3.453 4.032 -0.025 - 4TET H70 170 3.527 4.270 0.269 - 4TET H71 171 3.653 4.037 0.131 - 4TET H72 172 3.293 4.181 0.201 - 4TET H73 173 3.368 4.109 0.348 - 4TET H74 174 3.376 4.023 0.197 - 4TET H75 175 3.763 4.001 -0.144 - 4TET H76 176 3.857 3.867 0.036 - 5CAP C89 177 4.496 2.929 0.860 - 5CAP O9 178 4.450 2.898 0.730 - 5CAP H77 179 4.497 2.842 0.926 - 5CAP H78 180 4.429 3.001 0.910 - 5CAP H79 181 4.598 2.967 0.853 - 6CAP C90 182 3.753 4.284 0.612 - 6CAP C91 183 3.767 4.150 0.545 - 6CAP C92 184 3.700 4.038 0.625 - 6CAP C93 185 3.921 4.128 0.540 - 6CAP O10 186 3.701 4.164 0.418 - 6CAP C94 187 3.703 4.066 0.323 - 6CAP O11 188 3.775 3.961 0.316 - 6CAP H80 189 3.809 4.359 0.555 - 6CAP H81 190 3.787 4.283 0.716 - 6CAP H82 191 3.646 4.305 0.604 - 6CAP H83 192 3.748 3.944 0.599 - 6CAP H84 193 3.592 4.024 0.615 - 6CAP H85 194 3.723 4.045 0.732 - 6CAP H86 195 3.959 4.130 0.643 - 6CAP H87 196 3.943 4.031 0.494 - 6CAP H88 197 3.975 4.205 0.486 - 4.33659 4.33659 4.33659 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 107600.0 - 197 - 1TET C1 1 4.157 2.827 0.832 - 1TET O1 2 4.058 2.768 0.880 - 1TET C2 3 4.175 2.827 0.683 - 1TET C3 4 4.067 2.783 0.603 - 1TET C4 5 4.081 2.775 0.461 - 1TET C5 6 4.205 2.804 0.399 - 1TET C6 7 4.222 2.792 0.252 - 1TET C7 8 4.144 2.859 0.152 - 1TET C8 9 4.168 2.837 0.022 - 1TET C9 10 4.261 2.746 -0.020 - 1TET O2 11 4.272 2.734 -0.159 - 1TET C10 12 4.394 2.668 -0.204 - 1TET C11 13 4.343 2.683 0.071 - 1TET C12 14 4.325 2.707 0.206 - 1TET C13 15 4.050 2.969 0.185 - 1TET C14 16 4.081 3.075 0.267 - 1TET C15 17 3.994 3.185 0.291 - 1TET C16 18 3.869 3.185 0.233 - 1TET C17 19 3.827 3.079 0.152 - 1TET C18 20 3.921 2.969 0.133 - 1TET C19 21 3.688 3.072 0.084 - 1TET N1 22 3.687 3.166 -0.026 - 1TET C20 23 3.572 3.111 0.175 - 1TET C21 24 4.315 2.844 0.480 - 1TET C22 25 4.301 2.855 0.619 - 1TET H1 26 3.972 2.753 0.647 - 1TET H2 27 3.995 2.749 0.400 - 1TET H3 28 4.116 2.882 -0.062 - 1TET H4 29 4.410 2.567 -0.169 - 1TET H5 30 4.478 2.732 -0.174 - 1TET H6 31 4.387 2.662 -0.313 - 1TET H7 32 4.430 2.626 0.040 - 1TET H8 33 4.396 2.660 0.274 - 1TET H9 34 4.178 3.083 0.315 - 1TET H10 35 4.019 3.263 0.362 - 1TET H11 36 3.806 3.274 0.240 - 1TET H12 37 3.893 2.881 0.074 - 1TET H13 38 3.670 2.968 0.054 - 1TET H14 39 3.745 3.249 -0.007 - 1TET H15 40 3.476 3.126 0.125 - 1TET H16 41 3.589 3.212 0.215 - 1TET H17 42 3.568 3.047 0.264 - 1TET H18 43 4.412 2.855 0.432 - 1TET H19 44 4.391 2.878 0.673 - 2TET C23 45 3.628 3.137 -0.143 - 2TET O3 46 3.580 3.024 -0.160 - 2TET C24 47 3.624 3.236 -0.254 - 2TET C25 48 3.681 3.361 -0.242 - 2TET C26 49 3.678 3.450 -0.345 - 2TET C27 50 3.610 3.420 -0.466 - 2TET C28 51 3.598 3.522 -0.571 - 2TET C29 52 3.710 3.568 -0.639 - 2TET C30 53 3.699 3.669 -0.744 - 2TET C31 54 3.574 3.711 -0.780 - 2TET O4 55 3.573 3.813 -0.873 - 2TET C32 56 3.441 3.845 -0.922 - 2TET C33 57 3.455 3.652 -0.723 - 2TET C34 58 3.467 3.558 -0.622 - 2TET C35 59 3.847 3.516 -0.617 - 2TET C36 60 3.877 3.382 -0.615 - 2TET C37 61 4.006 3.330 -0.593 - 2TET C38 62 4.116 3.416 -0.593 - 2TET C39 63 4.093 3.556 -0.604 - 2TET C40 64 3.958 3.601 -0.616 - 2TET C41 65 4.210 3.650 -0.607 - 2TET N2 66 4.232 3.687 -0.469 - 2TET C42 67 4.181 3.773 -0.695 - 2TET C43 68 3.556 3.294 -0.481 - 2TET C44 69 3.560 3.204 -0.379 - 2TET H20 70 3.726 3.377 -0.146 - 2TET H21 71 3.736 3.541 -0.327 - 2TET H22 72 3.784 3.720 -0.789 - 2TET H23 73 3.447 3.922 -1.001 - 2TET H24 74 3.383 3.885 -0.837 - 2TET H25 75 3.388 3.764 -0.973 - 2TET H26 76 3.359 3.683 -0.759 - 2TET H27 77 3.383 3.518 -0.566 - 2TET H28 78 3.798 3.308 -0.630 - 2TET H29 79 4.024 3.223 -0.590 - 2TET H30 80 4.219 3.385 -0.583 - 2TET H31 81 3.935 3.707 -0.615 - 2TET H32 82 4.298 3.599 -0.646 - 2TET H33 83 4.146 3.692 -0.415 - 2TET H34 84 4.107 3.839 -0.650 - 2TET H35 85 4.140 3.739 -0.791 - 2TET H36 86 4.273 3.829 -0.715 - 2TET H37 87 3.517 3.260 -0.575 - 2TET H38 88 3.510 3.110 -0.400 - 3TET C45 89 4.351 3.732 -0.417 - 3TET O5 90 4.450 3.730 -0.485 - 3TET C46 91 4.342 3.795 -0.285 - 3TET C47 92 4.226 3.813 -0.214 - 3TET C48 93 4.222 3.882 -0.090 - 3TET C49 94 4.335 3.938 -0.034 - 3TET C50 95 4.326 3.998 0.104 - 3TET C51 96 4.257 3.937 0.207 - 3TET C52 97 4.235 4.009 0.328 - 3TET C53 98 4.290 4.135 0.347 - 3TET O6 99 4.255 4.198 0.465 - 3TET C54 100 4.309 4.327 0.492 - 3TET C55 101 4.365 4.191 0.246 - 3TET C56 102 4.383 4.121 0.127 - 3TET C57 103 4.202 3.798 0.205 - 3TET C58 104 4.275 3.696 0.148 - 3TET C59 105 4.225 3.563 0.133 - 3TET C60 106 4.104 3.533 0.192 - 3TET C61 107 4.025 3.630 0.253 - 3TET C62 108 4.078 3.759 0.267 - 3TET C63 109 3.888 3.588 0.304 - 3TET N3 110 3.795 3.651 0.210 - 3TET C64 111 3.857 3.638 0.446 - 3TET C65 112 4.451 3.920 -0.100 - 3TET C66 113 4.455 3.850 -0.222 - 3TET H39 114 4.135 3.763 -0.246 - 3TET H40 115 4.123 3.889 -0.047 - 3TET H41 116 4.179 3.963 0.408 - 3TET H42 117 4.259 4.397 0.424 - 3TET H43 118 4.416 4.345 0.482 - 3TET H44 119 4.280 4.358 0.594 - 3TET H45 120 4.416 4.286 0.254 - 3TET H46 121 4.443 4.169 0.050 - 3TET H47 122 4.380 3.709 0.123 - 3TET H48 123 4.275 3.488 0.074 - 3TET H49 124 4.074 3.428 0.185 - 3TET H50 125 4.018 3.833 0.317 - 3TET H51 126 3.877 3.480 0.296 - 3TET H52 127 3.771 3.750 0.223 - 3TET H53 128 3.904 3.576 0.522 - 3TET H54 129 3.749 3.633 0.466 - 3TET H55 130 3.890 3.739 0.467 - 3TET H56 131 4.549 3.941 -0.059 - 3TET H57 132 4.553 3.845 -0.267 - 4TET C67 133 3.749 3.597 0.093 - 4TET O7 134 3.750 3.472 0.087 - 4TET C68 135 3.695 3.689 -0.005 - 4TET C69 136 3.591 3.659 -0.100 - 4TET C70 137 3.542 3.745 -0.191 - 4TET C71 138 3.592 3.882 -0.198 - 4TET C72 139 3.545 3.971 -0.305 - 4TET C73 140 3.526 4.109 -0.293 - 4TET C74 141 3.489 4.184 -0.402 - 4TET C75 142 3.469 4.129 -0.526 - 4TET O8 143 3.433 4.196 -0.641 - 4TET C76 144 3.316 4.286 -0.634 - 4TET C77 145 3.488 3.987 -0.536 - 4TET C78 146 3.534 3.916 -0.428 - 4TET C79 147 3.540 4.177 -0.162 - 4TET C80 148 3.606 4.302 -0.156 - 4TET C81 149 3.617 4.375 -0.038 - 4TET C82 150 3.558 4.323 0.080 - 4TET C83 151 3.495 4.201 0.078 - 4TET C84 152 3.486 4.127 -0.042 - 4TET C85 153 3.445 4.150 0.209 - 4TET N4 154 3.524 4.035 0.245 - 4TET C86 155 3.299 4.107 0.209 - 4TET C87 156 3.698 3.916 -0.111 - 4TET C88 157 3.743 3.825 -0.015 - 4TET H58 158 3.555 3.557 -0.098 - 4TET H59 159 3.455 3.725 -0.254 - 4TET H60 160 3.471 4.291 -0.388 - 4TET H61 161 3.305 4.339 -0.538 - 4TET H62 162 3.232 4.221 -0.658 - 4TET H63 163 3.323 4.368 -0.706 - 4TET H64 164 3.467 3.940 -0.632 - 4TET H65 165 3.545 3.808 -0.444 - 4TET H66 166 3.648 4.340 -0.250 - 4TET H67 167 3.669 4.470 -0.036 - 4TET H68 168 3.561 4.387 0.167 - 4TET H69 169 3.440 4.028 -0.040 - 4TET H70 170 3.463 4.234 0.277 - 4TET H71 171 3.489 3.939 0.236 - 4TET H72 172 3.237 4.196 0.198 - 4TET H73 173 3.272 4.062 0.305 - 4TET H74 174 3.279 4.039 0.127 - 4TET H75 175 3.744 4.014 -0.121 - 4TET H76 176 3.829 3.849 0.048 - 5CAP C89 177 4.225 2.899 1.050 - 5CAP O9 178 4.245 2.898 0.904 - 5CAP H77 179 4.228 2.800 1.095 - 5CAP H78 180 4.134 2.953 1.079 - 5CAP H79 181 4.307 2.960 1.088 - 6CAP C90 182 3.877 4.299 0.362 - 6CAP C91 183 3.855 4.154 0.336 - 6CAP C92 184 3.904 4.077 0.460 - 6CAP C93 185 3.937 4.114 0.217 - 6CAP O10 186 3.714 4.148 0.324 - 6CAP C94 187 3.654 4.034 0.279 - 6CAP O11 188 3.709 3.926 0.272 - 6CAP H80 189 3.982 4.326 0.380 - 6CAP H81 190 3.823 4.340 0.447 - 6CAP H82 191 3.844 4.353 0.272 - 6CAP H83 192 4.012 4.089 0.476 - 6CAP H84 193 3.883 3.972 0.445 - 6CAP H85 194 3.846 4.111 0.547 - 6CAP H86 195 3.921 4.012 0.184 - 6CAP H87 196 3.916 4.179 0.131 - 6CAP H88 197 4.043 4.129 0.237 - 4.32095 4.32095 4.32095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108000.0 - 197 - 1TET C1 1 4.102 2.845 0.865 - 1TET O1 2 3.982 2.838 0.895 - 1TET C2 3 4.129 2.840 0.717 - 1TET C3 4 4.029 2.830 0.617 - 1TET C4 5 4.061 2.841 0.480 - 1TET C5 6 4.194 2.835 0.436 - 1TET C6 7 4.226 2.835 0.287 - 1TET C7 8 4.149 2.908 0.193 - 1TET C8 9 4.179 2.891 0.053 - 1TET C9 10 4.285 2.811 0.007 - 1TET O2 11 4.339 2.811 -0.115 - 1TET C10 12 4.308 2.908 -0.211 - 1TET C11 13 4.361 2.744 0.103 - 1TET C12 14 4.324 2.754 0.237 - 1TET C13 15 4.051 3.015 0.228 - 1TET C14 16 4.080 3.111 0.326 - 1TET C15 17 3.991 3.213 0.352 - 1TET C16 18 3.873 3.222 0.279 - 1TET C17 19 3.843 3.124 0.183 - 1TET C18 20 3.934 3.025 0.160 - 1TET C19 21 3.711 3.127 0.116 - 1TET N1 22 3.707 3.214 -0.002 - 1TET C20 23 3.598 3.161 0.221 - 1TET C21 24 4.294 2.839 0.534 - 1TET C22 25 4.258 2.842 0.671 - 1TET H1 26 3.923 2.820 0.639 - 1TET H2 27 3.978 2.847 0.411 - 1TET H3 28 4.125 2.954 -0.016 - 1TET H4 29 4.270 2.996 -0.158 - 1TET H5 30 4.227 2.866 -0.272 - 1TET H6 31 4.393 2.942 -0.270 - 1TET H7 32 4.446 2.685 0.070 - 1TET H8 33 4.374 2.688 0.307 - 1TET H9 34 4.172 3.119 0.384 - 1TET H10 35 4.016 3.296 0.417 - 1TET H11 36 3.806 3.307 0.293 - 1TET H12 37 3.913 2.943 0.091 - 1TET H13 38 3.694 3.021 0.091 - 1TET H14 39 3.752 3.305 0.005 - 1TET H15 40 3.610 3.091 0.305 - 1TET H16 41 3.500 3.152 0.173 - 1TET H17 42 3.599 3.266 0.250 - 1TET H18 43 4.399 2.846 0.506 - 1TET H19 44 4.335 2.855 0.746 - 2TET C23 45 3.638 3.186 -0.115 - 2TET O3 46 3.583 3.075 -0.127 - 2TET C24 47 3.624 3.278 -0.225 - 2TET C25 48 3.705 3.395 -0.253 - 2TET C26 49 3.678 3.474 -0.364 - 2TET C27 50 3.579 3.438 -0.455 - 2TET C28 51 3.564 3.521 -0.572 - 2TET C29 52 3.663 3.564 -0.663 - 2TET C30 53 3.639 3.656 -0.760 - 2TET C31 54 3.504 3.697 -0.786 - 2TET O4 55 3.468 3.778 -0.891 - 2TET C32 56 3.552 3.795 -1.008 - 2TET C33 57 3.401 3.653 -0.705 - 2TET C34 58 3.433 3.566 -0.595 - 2TET C35 59 3.803 3.515 -0.659 - 2TET C36 60 3.833 3.381 -0.643 - 2TET C37 61 3.958 3.331 -0.621 - 2TET C38 62 4.066 3.412 -0.624 - 2TET C39 63 4.049 3.552 -0.651 - 2TET C40 64 3.920 3.603 -0.669 - 2TET C41 65 4.178 3.634 -0.656 - 2TET N2 66 4.205 3.701 -0.527 - 2TET C42 67 4.177 3.742 -0.766 - 2TET C43 68 3.501 3.330 -0.436 - 2TET C44 69 3.519 3.249 -0.322 - 2TET H20 70 3.786 3.420 -0.186 - 2TET H21 71 3.731 3.566 -0.384 - 2TET H22 72 3.723 3.697 -0.817 - 2TET H23 73 3.586 3.697 -1.046 - 2TET H24 74 3.636 3.864 -0.992 - 2TET H25 75 3.491 3.838 -1.087 - 2TET H26 76 3.298 3.685 -0.721 - 2TET H27 77 3.352 3.534 -0.531 - 2TET H28 78 3.745 3.317 -0.639 - 2TET H29 79 3.979 3.228 -0.597 - 2TET H30 80 4.160 3.365 -0.594 - 2TET H31 81 3.911 3.711 -0.680 - 2TET H32 82 4.264 3.571 -0.680 - 2TET H33 83 4.140 3.673 -0.454 - 2TET H34 84 4.109 3.821 -0.731 - 2TET H35 85 4.152 3.698 -0.863 - 2TET H36 86 4.276 3.787 -0.775 - 2TET H37 87 3.426 3.308 -0.509 - 2TET H38 88 3.454 3.163 -0.320 - 3TET C45 89 4.325 3.760 -0.495 - 3TET O5 90 4.421 3.756 -0.572 - 3TET C46 91 4.341 3.829 -0.364 - 3TET C47 92 4.235 3.841 -0.277 - 3TET C48 93 4.249 3.912 -0.153 - 3TET C49 94 4.369 3.959 -0.114 - 3TET C50 95 4.389 4.014 0.021 - 3TET C51 96 4.358 3.935 0.138 - 3TET C52 97 4.366 3.997 0.262 - 3TET C53 98 4.418 4.122 0.277 - 3TET O6 99 4.426 4.198 0.392 - 3TET C54 100 4.361 4.150 0.511 - 3TET C55 101 4.469 4.190 0.169 - 3TET C56 102 4.448 4.140 0.038 - 3TET C57 103 4.304 3.801 0.133 - 3TET C58 104 4.374 3.694 0.080 - 3TET C59 105 4.316 3.567 0.071 - 3TET C60 106 4.189 3.542 0.116 - 3TET C61 107 4.115 3.640 0.180 - 3TET C62 108 4.168 3.769 0.185 - 3TET C63 109 3.978 3.608 0.239 - 3TET N3 110 3.874 3.678 0.170 - 3TET C64 111 3.975 3.639 0.386 - 3TET C65 112 4.475 3.951 -0.208 - 3TET C66 113 4.463 3.893 -0.334 - 3TET H39 114 4.133 3.816 -0.304 - 3TET H40 115 4.160 3.912 -0.089 - 3TET H41 116 4.333 3.939 0.348 - 3TET H42 117 4.422 4.181 0.596 - 3TET H43 118 4.353 4.042 0.521 - 3TET H44 119 4.261 4.194 0.516 - 3TET H45 120 4.510 4.290 0.187 - 3TET H46 121 4.474 4.205 -0.045 - 3TET H47 122 4.472 3.718 0.041 - 3TET H48 123 4.373 3.490 0.021 - 3TET H49 124 4.138 3.447 0.104 - 3TET H50 125 4.119 3.853 0.233 - 3TET H51 126 3.956 3.502 0.232 - 3TET H52 127 3.857 3.777 0.192 - 3TET H53 128 4.066 3.609 0.439 - 3TET H54 129 3.887 3.594 0.431 - 3TET H55 130 3.974 3.748 0.394 - 3TET H56 131 4.569 3.992 -0.173 - 3TET H57 132 4.548 3.889 -0.401 - 4TET C67 133 3.787 3.617 0.077 - 4TET O7 134 3.791 3.495 0.057 - 4TET C68 135 3.724 3.701 -0.026 - 4TET C69 136 3.607 3.663 -0.096 - 4TET C70 137 3.559 3.739 -0.207 - 4TET C71 138 3.607 3.863 -0.229 - 4TET C72 139 3.541 3.955 -0.328 - 4TET C73 140 3.528 4.094 -0.321 - 4TET C74 141 3.479 4.167 -0.429 - 4TET C75 142 3.440 4.106 -0.551 - 4TET O8 143 3.392 4.176 -0.663 - 4TET C76 144 3.360 4.317 -0.653 - 4TET C77 145 3.457 3.965 -0.562 - 4TET C78 146 3.508 3.895 -0.451 - 4TET C79 147 3.566 4.168 -0.197 - 4TET C80 148 3.647 4.285 -0.197 - 4TET C81 149 3.650 4.359 -0.082 - 4TET C82 150 3.600 4.313 0.042 - 4TET C83 151 3.533 4.191 0.054 - 4TET C84 152 3.510 4.124 -0.073 - 4TET C85 153 3.487 4.132 0.184 - 4TET N4 154 3.563 4.011 0.195 - 4TET C86 155 3.335 4.099 0.197 - 4TET C87 156 3.721 3.905 -0.160 - 4TET C88 157 3.786 3.821 -0.066 - 4TET H58 158 3.558 3.572 -0.065 - 4TET H59 159 3.470 3.700 -0.257 - 4TET H60 160 3.461 4.273 -0.417 - 4TET H61 161 3.277 4.339 -0.585 - 4TET H62 162 3.335 4.352 -0.753 - 4TET H63 163 3.447 4.367 -0.613 - 4TET H64 164 3.432 3.920 -0.656 - 4TET H65 165 3.528 3.789 -0.463 - 4TET H66 166 3.712 4.304 -0.282 - 4TET H67 167 3.702 4.454 -0.089 - 4TET H68 168 3.631 4.369 0.130 - 4TET H69 169 3.445 4.038 -0.068 - 4TET H70 170 3.513 4.199 0.266 - 4TET H71 171 3.597 3.977 0.106 - 4TET H72 172 3.278 4.191 0.188 - 4TET H73 173 3.312 4.042 0.287 - 4TET H74 174 3.311 4.033 0.113 - 4TET H75 175 3.767 4.000 -0.186 - 4TET H76 176 3.875 3.864 -0.021 - 5CAP C89 177 4.170 2.830 1.100 - 5CAP O9 178 4.208 2.851 0.956 - 5CAP H77 179 4.112 2.738 1.109 - 5CAP H78 180 4.104 2.907 1.137 - 5CAP H79 181 4.258 2.826 1.164 - 6CAP C90 182 3.631 4.132 0.636 - 6CAP C91 183 3.693 4.031 0.534 - 6CAP C92 184 3.666 3.887 0.580 - 6CAP C93 185 3.839 4.061 0.544 - 6CAP O10 186 3.635 4.069 0.408 - 6CAP C94 187 3.653 3.996 0.299 - 6CAP O11 188 3.736 3.909 0.276 - 6CAP H80 189 3.644 4.094 0.738 - 6CAP H81 190 3.526 4.137 0.612 - 6CAP H82 191 3.684 4.229 0.627 - 6CAP H83 192 3.559 3.871 0.591 - 6CAP H84 193 3.718 3.865 0.674 - 6CAP H85 194 3.701 3.814 0.506 - 6CAP H86 195 3.897 3.983 0.496 - 6CAP H87 196 3.866 4.160 0.506 - 6CAP H88 197 3.868 4.065 0.649 - 4.31298 4.31298 4.31298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108200.0 - 197 - 1TET C1 1 4.289 2.828 0.751 - 1TET O1 2 4.377 2.759 0.794 - 1TET C2 3 4.216 2.779 0.629 - 1TET C3 4 4.101 2.842 0.581 - 1TET C4 5 4.046 2.798 0.462 - 1TET C5 6 4.102 2.699 0.386 - 1TET C6 7 4.040 2.661 0.253 - 1TET C7 8 3.984 2.753 0.157 - 1TET C8 9 3.922 2.707 0.038 - 1TET C9 10 3.923 2.575 0.010 - 1TET O2 11 3.875 2.536 -0.111 - 1TET C10 12 3.960 2.450 -0.192 - 1TET C11 13 3.985 2.486 0.099 - 1TET C12 14 4.036 2.523 0.222 - 1TET C13 15 3.983 2.900 0.172 - 1TET C14 16 4.106 2.970 0.201 - 1TET C15 17 4.094 3.113 0.219 - 1TET C16 18 3.973 3.183 0.210 - 1TET C17 19 3.857 3.117 0.171 - 1TET C18 20 3.864 2.975 0.163 - 1TET C19 21 3.719 3.180 0.146 - 1TET N1 22 3.721 3.243 0.013 - 1TET C20 23 3.690 3.286 0.255 - 1TET C21 24 4.215 2.633 0.434 - 1TET C22 25 4.267 2.667 0.557 - 1TET H1 26 4.050 2.914 0.643 - 1TET H2 27 3.949 2.837 0.435 - 1TET H3 28 3.880 2.773 -0.036 - 1TET H4 29 3.948 2.344 -0.167 - 1TET H5 30 4.066 2.470 -0.206 - 1TET H6 31 3.917 2.463 -0.292 - 1TET H7 32 3.994 2.381 0.072 - 1TET H8 33 4.073 2.449 0.292 - 1TET H9 34 4.208 2.932 0.200 - 1TET H10 35 4.183 3.170 0.244 - 1TET H11 36 3.967 3.290 0.225 - 1TET H12 37 3.774 2.914 0.158 - 1TET H13 38 3.643 3.101 0.149 - 1TET H14 39 3.750 3.341 0.009 - 1TET H15 40 3.762 3.368 0.252 - 1TET H16 41 3.692 3.237 0.353 - 1TET H17 42 3.594 3.334 0.236 - 1TET H18 43 4.261 2.555 0.375 - 1TET H19 44 4.359 2.622 0.593 - 2TET C23 45 3.681 3.185 -0.107 - 2TET O3 46 3.654 3.064 -0.116 - 2TET C24 47 3.677 3.269 -0.235 - 2TET C25 48 3.746 3.389 -0.244 - 2TET C26 49 3.730 3.469 -0.355 - 2TET C27 50 3.653 3.434 -0.469 - 2TET C28 51 3.646 3.523 -0.588 - 2TET C29 52 3.752 3.584 -0.656 - 2TET C30 53 3.731 3.665 -0.771 - 2TET C31 54 3.604 3.688 -0.829 - 2TET O4 55 3.584 3.767 -0.939 - 2TET C32 56 3.680 3.847 -1.011 - 2TET C33 57 3.496 3.632 -0.761 - 2TET C34 58 3.517 3.551 -0.644 - 2TET C35 59 3.896 3.556 -0.625 - 2TET C36 60 3.949 3.433 -0.584 - 2TET C37 61 4.084 3.411 -0.565 - 2TET C38 62 4.176 3.513 -0.576 - 2TET C39 63 4.126 3.642 -0.617 - 2TET C40 64 3.983 3.666 -0.640 - 2TET C41 65 4.231 3.750 -0.620 - 2TET N2 66 4.219 3.827 -0.497 - 2TET C42 67 4.209 3.839 -0.738 - 2TET C43 68 3.587 3.313 -0.464 - 2TET C44 69 3.602 3.230 -0.351 - 2TET H20 70 3.823 3.417 -0.172 - 2TET H21 71 3.785 3.563 -0.361 - 2TET H22 72 3.818 3.706 -0.821 - 2TET H23 73 3.627 3.904 -1.087 - 2TET H24 74 3.756 3.783 -1.057 - 2TET H25 75 3.724 3.924 -0.948 - 2TET H26 76 3.393 3.657 -0.785 - 2TET H27 77 3.430 3.510 -0.593 - 2TET H28 78 3.888 3.343 -0.580 - 2TET H29 79 4.111 3.310 -0.533 - 2TET H30 80 4.282 3.495 -0.556 - 2TET H31 81 3.950 3.768 -0.655 - 2TET H32 82 4.329 3.706 -0.634 - 2TET H33 83 4.138 3.803 -0.440 - 2TET H34 84 4.114 3.892 -0.726 - 2TET H35 85 4.213 3.782 -0.831 - 2TET H36 86 4.290 3.911 -0.741 - 2TET H37 87 3.531 3.283 -0.553 - 2TET H38 88 3.548 3.136 -0.351 - 3TET C45 89 4.323 3.911 -0.447 - 3TET O5 90 4.420 3.929 -0.522 - 3TET C46 91 4.310 3.969 -0.308 - 3TET C47 92 4.218 3.927 -0.218 - 3TET C48 93 4.208 3.977 -0.081 - 3TET C49 94 4.293 4.086 -0.047 - 3TET C50 95 4.282 4.141 0.086 - 3TET C51 96 4.274 4.061 0.205 - 3TET C52 97 4.261 4.134 0.328 - 3TET C53 98 4.246 4.271 0.337 - 3TET O6 99 4.217 4.334 0.458 - 3TET C54 100 4.190 4.474 0.461 - 3TET C55 101 4.251 4.343 0.216 - 3TET C56 102 4.273 4.278 0.099 - 3TET C57 103 4.286 3.912 0.204 - 3TET C58 104 4.407 3.851 0.165 - 3TET C59 105 4.406 3.711 0.159 - 3TET C60 106 4.294 3.636 0.184 - 3TET C61 107 4.174 3.698 0.227 - 3TET C62 108 4.172 3.835 0.237 - 3TET C63 109 4.053 3.614 0.261 - 3TET N3 110 3.935 3.668 0.186 - 3TET C64 111 4.023 3.621 0.411 - 3TET C65 112 4.387 4.135 -0.145 - 3TET C66 113 4.394 4.075 -0.273 - 3TET H39 114 4.156 3.840 -0.242 - 3TET H40 115 4.139 3.938 -0.007 - 3TET H41 116 4.265 4.087 0.426 - 3TET H42 117 4.280 4.535 0.440 - 3TET H43 118 4.157 4.500 0.562 - 3TET H44 119 4.113 4.502 0.389 - 3TET H45 120 4.246 4.452 0.214 - 3TET H46 121 4.274 4.350 0.017 - 3TET H47 122 4.496 3.911 0.150 - 3TET H48 123 4.496 3.658 0.131 - 3TET H49 124 4.298 3.528 0.185 - 3TET H50 125 4.076 3.878 0.259 - 3TET H51 126 4.078 3.512 0.229 - 3TET H52 127 3.890 3.754 0.215 - 3TET H53 128 3.940 3.556 0.440 - 3TET H54 129 3.993 3.723 0.436 - 3TET H55 130 4.108 3.588 0.472 - 3TET H56 131 4.446 4.224 -0.123 - 3TET H57 132 4.470 4.114 -0.341 - 4TET C67 133 3.867 3.603 0.086 - 4TET O7 134 3.886 3.481 0.060 - 4TET C68 135 3.778 3.683 0.002 - 4TET C69 136 3.653 3.623 -0.040 - 4TET C70 137 3.570 3.688 -0.129 - 4TET C71 138 3.599 3.818 -0.173 - 4TET C72 139 3.500 3.884 -0.263 - 4TET C73 140 3.459 4.017 -0.250 - 4TET C74 141 3.387 4.084 -0.355 - 4TET C75 142 3.358 4.017 -0.470 - 4TET O8 143 3.269 4.075 -0.556 - 4TET C76 144 3.235 4.009 -0.677 - 4TET C77 145 3.396 3.884 -0.478 - 4TET C78 146 3.472 3.818 -0.382 - 4TET C79 147 3.481 4.087 -0.123 - 4TET C80 148 3.498 4.227 -0.124 - 4TET C81 149 3.515 4.301 -0.006 - 4TET C82 150 3.519 4.238 0.115 - 4TET C83 151 3.500 4.098 0.119 - 4TET C84 152 3.484 4.025 0.003 - 4TET C85 153 3.486 4.026 0.250 - 4TET N4 154 3.586 3.926 0.260 - 4TET C86 155 3.352 3.946 0.255 - 4TET C87 156 3.724 3.875 -0.137 - 4TET C88 157 3.808 3.812 -0.044 - 4TET H58 158 3.626 3.529 0.007 - 4TET H59 159 3.485 3.634 -0.169 - 4TET H60 160 3.347 4.182 -0.330 - 4TET H61 161 3.163 3.927 -0.673 - 4TET H62 162 3.326 3.975 -0.726 - 4TET H63 163 3.192 4.079 -0.750 - 4TET H64 164 3.379 3.820 -0.564 - 4TET H65 165 3.513 3.721 -0.406 - 4TET H66 166 3.506 4.288 -0.212 - 4TET H67 167 3.533 4.408 -0.006 - 4TET H68 168 3.534 4.293 0.207 - 4TET H69 169 3.455 3.920 0.004 - 4TET H70 170 3.483 4.095 0.336 - 4TET H71 171 3.584 3.862 0.180 - 4TET H72 172 3.270 4.008 0.219 - 4TET H73 173 3.348 3.926 0.362 - 4TET H74 174 3.346 3.851 0.200 - 4TET H75 175 3.746 3.980 -0.156 - 4TET H76 176 3.901 3.863 -0.019 - 5CAP C89 177 4.319 2.993 0.927 - 5CAP O9 178 4.242 2.944 0.811 - 5CAP H77 179 4.425 2.973 0.914 - 5CAP H78 180 4.282 2.948 1.020 - 5CAP H79 181 4.304 3.101 0.930 - 6CAP C90 182 3.941 4.058 0.493 - 6CAP C91 183 3.840 4.136 0.413 - 6CAP C92 184 3.895 4.181 0.278 - 6CAP C93 185 3.806 4.262 0.489 - 6CAP O10 186 3.719 4.056 0.400 - 6CAP C94 187 3.705 3.958 0.312 - 6CAP O11 188 3.801 3.902 0.263 - 6CAP H80 189 3.980 3.965 0.450 - 6CAP H81 190 3.896 4.034 0.589 - 6CAP H82 191 4.029 4.122 0.511 - 6CAP H83 192 3.939 4.094 0.227 - 6CAP H84 193 3.973 4.258 0.288 - 6CAP H85 194 3.818 4.225 0.215 - 6CAP H86 195 3.888 4.329 0.517 - 6CAP H87 196 3.724 4.317 0.443 - 6CAP H88 197 3.762 4.232 0.585 - 4.31630 4.31630 4.31630 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108400.0 - 197 - 1TET C1 1 4.323 2.791 0.750 - 1TET O1 2 4.431 2.750 0.781 - 1TET C2 3 4.267 2.744 0.618 - 1TET C3 4 4.145 2.792 0.574 - 1TET C4 5 4.079 2.751 0.458 - 1TET C5 6 4.134 2.647 0.380 - 1TET C6 7 4.054 2.599 0.265 - 1TET C7 8 4.011 2.673 0.155 - 1TET C8 9 3.942 2.610 0.049 - 1TET C9 10 3.918 2.473 0.047 - 1TET O2 11 3.863 2.408 -0.060 - 1TET C10 12 3.852 2.483 -0.182 - 1TET C11 13 3.967 2.400 0.153 - 1TET C12 14 4.030 2.456 0.260 - 1TET C13 15 4.034 2.818 0.139 - 1TET C14 16 4.159 2.864 0.105 - 1TET C15 17 4.189 2.997 0.080 - 1TET C16 18 4.085 3.089 0.094 - 1TET C17 19 3.956 3.050 0.134 - 1TET C18 20 3.934 2.915 0.159 - 1TET C19 21 3.834 3.154 0.150 - 1TET N1 22 3.812 3.228 0.024 - 1TET C20 23 3.849 3.248 0.268 - 1TET C21 24 4.260 2.593 0.421 - 1TET C22 25 4.327 2.643 0.536 - 1TET H1 26 4.094 2.863 0.637 - 1TET H2 27 3.986 2.795 0.425 - 1TET H3 28 3.902 2.674 -0.030 - 1TET H4 29 3.845 2.421 -0.272 - 1TET H5 30 3.943 2.541 -0.199 - 1TET H6 31 3.773 2.560 -0.178 - 1TET H7 32 3.956 2.293 0.144 - 1TET H8 33 4.061 2.396 0.344 - 1TET H9 34 4.235 2.786 0.095 - 1TET H10 35 4.289 3.024 0.051 - 1TET H11 36 4.114 3.192 0.080 - 1TET H12 37 3.837 2.883 0.195 - 1TET H13 38 3.739 3.102 0.169 - 1TET H14 39 3.830 3.328 0.031 - 1TET H15 40 3.948 3.296 0.260 - 1TET H16 41 3.835 3.193 0.361 - 1TET H17 42 3.774 3.327 0.262 - 1TET H18 43 4.299 2.509 0.363 - 1TET H19 44 4.418 2.592 0.567 - 2TET C23 45 3.751 3.179 -0.091 - 2TET O3 46 3.723 3.061 -0.094 - 2TET C24 47 3.738 3.259 -0.215 - 2TET C25 48 3.775 3.397 -0.234 - 2TET C26 49 3.747 3.466 -0.353 - 2TET C27 50 3.692 3.402 -0.461 - 2TET C28 51 3.665 3.478 -0.580 - 2TET C29 52 3.760 3.562 -0.654 - 2TET C30 53 3.718 3.647 -0.753 - 2TET C31 54 3.582 3.649 -0.791 - 2TET O4 55 3.526 3.728 -0.888 - 2TET C32 56 3.607 3.828 -0.951 - 2TET C33 57 3.489 3.577 -0.717 - 2TET C34 58 3.528 3.496 -0.613 - 2TET C35 59 3.903 3.552 -0.633 - 2TET C36 60 3.962 3.431 -0.609 - 2TET C37 61 4.103 3.421 -0.605 - 2TET C38 62 4.182 3.537 -0.603 - 2TET C39 63 4.121 3.664 -0.609 - 2TET C40 64 3.984 3.671 -0.627 - 2TET C41 65 4.205 3.789 -0.609 - 2TET N2 66 4.219 3.838 -0.476 - 2TET C42 67 4.143 3.907 -0.689 - 2TET C43 68 3.652 3.266 -0.448 - 2TET C44 69 3.683 3.197 -0.330 - 2TET H20 70 3.832 3.447 -0.157 - 2TET H21 71 3.786 3.566 -0.359 - 2TET H22 72 3.789 3.703 -0.814 - 2TET H23 73 3.684 3.789 -1.019 - 2TET H24 74 3.661 3.884 -0.873 - 2TET H25 75 3.532 3.886 -1.003 - 2TET H26 76 3.384 3.600 -0.732 - 2TET H27 77 3.461 3.446 -0.545 - 2TET H28 78 3.906 3.338 -0.610 - 2TET H29 79 4.155 3.327 -0.596 - 2TET H30 80 4.289 3.529 -0.594 - 2TET H31 81 3.938 3.769 -0.631 - 2TET H32 82 4.297 3.758 -0.657 - 2TET H33 83 4.145 3.821 -0.408 - 2TET H34 84 4.065 3.960 -0.634 - 2TET H35 85 4.106 3.872 -0.786 - 2TET H36 86 4.227 3.973 -0.716 - 2TET H37 87 3.608 3.213 -0.530 - 2TET H38 88 3.651 3.093 -0.340 - 3TET C45 89 4.329 3.905 -0.426 - 3TET O5 90 4.432 3.917 -0.491 - 3TET C46 91 4.321 3.951 -0.285 - 3TET C47 92 4.202 3.960 -0.220 - 3TET C48 93 4.184 4.016 -0.095 - 3TET C49 94 4.292 4.076 -0.029 - 3TET C50 95 4.280 4.145 0.097 - 3TET C51 96 4.237 4.074 0.214 - 3TET C52 97 4.225 4.150 0.329 - 3TET C53 98 4.257 4.288 0.329 - 3TET O6 99 4.257 4.362 0.446 - 3TET C54 100 4.286 4.288 0.564 - 3TET C55 101 4.310 4.353 0.214 - 3TET C56 102 4.322 4.280 0.099 - 3TET C57 103 4.227 3.926 0.229 - 3TET C58 104 4.340 3.857 0.189 - 3TET C59 105 4.332 3.718 0.186 - 3TET C60 106 4.225 3.644 0.239 - 3TET C61 107 4.108 3.715 0.274 - 3TET C62 108 4.112 3.855 0.274 - 3TET C63 109 3.981 3.645 0.311 - 3TET N3 110 3.881 3.697 0.222 - 3TET C64 111 3.944 3.651 0.460 - 3TET C65 112 4.413 4.079 -0.102 - 3TET C66 113 4.434 4.009 -0.224 - 3TET H39 114 4.113 3.918 -0.268 - 3TET H40 115 4.085 4.024 -0.051 - 3TET H41 116 4.182 4.104 0.417 - 3TET H42 117 4.196 4.237 0.601 - 3TET H43 118 4.326 4.355 0.640 - 3TET H44 119 4.357 4.207 0.548 - 3TET H45 120 4.329 4.460 0.213 - 3TET H46 121 4.365 4.327 0.011 - 3TET H47 122 4.434 3.906 0.165 - 3TET H48 123 4.421 3.660 0.165 - 3TET H49 124 4.230 3.536 0.235 - 3TET H50 125 4.033 3.926 0.301 - 3TET H51 126 4.001 3.539 0.296 - 3TET H52 127 3.849 3.792 0.240 - 3TET H53 128 3.856 3.588 0.474 - 3TET H54 129 3.927 3.753 0.494 - 3TET H55 130 4.029 3.603 0.512 - 3TET H56 131 4.496 4.131 -0.056 - 3TET H57 132 4.531 4.021 -0.273 - 4TET C67 133 3.815 3.623 0.128 - 4TET O7 134 3.850 3.505 0.111 - 4TET C68 135 3.735 3.693 0.021 - 4TET C69 136 3.630 3.624 -0.049 - 4TET C70 137 3.547 3.697 -0.139 - 4TET C71 138 3.574 3.835 -0.170 - 4TET C72 139 3.495 3.906 -0.269 - 4TET C73 140 3.455 4.039 -0.261 - 4TET C74 141 3.391 4.099 -0.369 - 4TET C75 142 3.374 4.033 -0.494 - 4TET O8 143 3.309 4.102 -0.593 - 4TET C76 144 3.289 4.039 -0.715 - 4TET C77 145 3.417 3.902 -0.505 - 4TET C78 146 3.472 3.842 -0.393 - 4TET C79 147 3.460 4.121 -0.142 - 4TET C80 148 3.488 4.260 -0.148 - 4TET C81 149 3.504 4.334 -0.034 - 4TET C82 150 3.484 4.283 0.091 - 4TET C83 151 3.440 4.147 0.100 - 4TET C84 152 3.429 4.068 -0.017 - 4TET C85 153 3.420 4.092 0.240 - 4TET N4 154 3.531 4.005 0.267 - 4TET C86 155 3.291 4.015 0.248 - 4TET C87 156 3.679 3.899 -0.102 - 4TET C88 157 3.754 3.830 -0.006 - 4TET H58 158 3.612 3.521 -0.021 - 4TET H59 159 3.469 3.641 -0.191 - 4TET H60 160 3.347 4.199 -0.359 - 4TET H61 161 3.267 4.115 -0.791 - 4TET H62 162 3.208 3.969 -0.701 - 4TET H63 163 3.383 3.994 -0.749 - 4TET H64 164 3.405 3.841 -0.593 - 4TET H65 165 3.494 3.736 -0.392 - 4TET H66 166 3.514 4.315 -0.238 - 4TET H67 167 3.534 4.439 -0.031 - 4TET H68 168 3.494 4.353 0.172 - 4TET H69 169 3.415 3.960 -0.011 - 4TET H70 170 3.406 4.175 0.308 - 4TET H71 171 3.519 3.903 0.264 - 4TET H72 172 3.211 4.072 0.200 - 4TET H73 173 3.267 3.995 0.352 - 4TET H74 174 3.290 3.919 0.193 - 4TET H75 175 3.703 4.004 -0.112 - 4TET H76 176 3.836 3.881 0.044 - 5CAP C89 177 4.310 2.971 0.916 - 5CAP O9 178 4.244 2.871 0.827 - 5CAP H77 179 4.234 3.013 0.983 - 5CAP H78 180 4.357 3.053 0.861 - 5CAP H79 181 4.390 2.923 0.974 - 6CAP C90 182 3.890 4.215 0.454 - 6CAP C91 183 3.809 4.243 0.322 - 6CAP C92 184 3.890 4.204 0.197 - 6CAP C93 185 3.787 4.400 0.314 - 6CAP O10 186 3.675 4.182 0.326 - 6CAP C94 187 3.659 4.045 0.296 - 6CAP O11 188 3.751 3.961 0.306 - 6CAP H80 189 3.822 4.242 0.535 - 6CAP H81 190 3.980 4.278 0.458 - 6CAP H82 191 3.918 4.109 0.460 - 6CAP H83 192 3.941 4.107 0.209 - 6CAP H84 193 3.963 4.284 0.184 - 6CAP H85 194 3.831 4.204 0.106 - 6CAP H86 195 3.883 4.453 0.309 - 6CAP H87 196 3.738 4.428 0.221 - 6CAP H88 197 3.726 4.441 0.396 - 4.33184 4.33184 4.33184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 109200.0 - 197 - 1TET C1 1 4.020 2.676 0.781 - 1TET O1 2 3.911 2.718 0.823 - 1TET C2 3 4.056 2.708 0.638 - 1TET C3 4 3.962 2.771 0.558 - 1TET C4 5 3.990 2.796 0.420 - 1TET C5 6 4.119 2.764 0.370 - 1TET C6 7 4.150 2.797 0.227 - 1TET C7 8 4.101 2.912 0.157 - 1TET C8 9 4.129 2.916 0.016 - 1TET C9 10 4.204 2.824 -0.053 - 1TET O2 11 4.226 2.860 -0.186 - 1TET C10 12 4.272 2.758 -0.276 - 1TET C11 13 4.245 2.710 0.017 - 1TET C12 14 4.222 2.698 0.152 - 1TET C13 15 4.025 3.020 0.225 - 1TET C14 16 4.086 3.100 0.321 - 1TET C15 17 4.027 3.210 0.374 - 1TET C16 18 3.900 3.249 0.328 - 1TET C17 19 3.835 3.173 0.227 - 1TET C18 20 3.900 3.064 0.173 - 1TET C19 21 3.697 3.206 0.170 - 1TET N1 22 3.715 3.248 0.032 - 1TET C20 23 3.625 3.314 0.257 - 1TET C21 24 4.216 2.705 0.458 - 1TET C22 25 4.182 2.681 0.591 - 1TET H1 26 3.861 2.793 0.587 - 1TET H2 27 3.916 2.831 0.350 - 1TET H3 28 4.093 3.009 -0.027 - 1TET H4 29 4.263 2.791 -0.379 - 1TET H5 30 4.206 2.671 -0.268 - 1TET H6 31 4.377 2.734 -0.258 - 1TET H7 32 4.302 2.629 -0.029 - 1TET H8 33 4.257 2.609 0.201 - 1TET H9 34 4.181 3.070 0.364 - 1TET H10 35 4.076 3.262 0.455 - 1TET H11 36 3.850 3.330 0.380 - 1TET H12 37 3.859 3.009 0.089 - 1TET H13 38 3.642 3.113 0.175 - 1TET H14 39 3.772 3.330 0.016 - 1TET H15 40 3.604 3.281 0.359 - 1TET H16 41 3.537 3.346 0.200 - 1TET H17 42 3.684 3.406 0.268 - 1TET H18 43 4.313 2.677 0.417 - 1TET H19 44 4.260 2.641 0.654 - 2TET C23 45 3.634 3.213 -0.073 - 2TET O3 46 3.549 3.123 -0.057 - 2TET C24 47 3.638 3.288 -0.204 - 2TET C25 48 3.739 3.375 -0.234 - 2TET C26 49 3.745 3.453 -0.353 - 2TET C27 50 3.643 3.434 -0.448 - 2TET C28 51 3.648 3.519 -0.566 - 2TET C29 52 3.765 3.543 -0.650 - 2TET C30 53 3.752 3.626 -0.758 - 2TET C31 54 3.634 3.682 -0.804 - 2TET O4 55 3.635 3.759 -0.916 - 2TET C32 56 3.516 3.772 -0.996 - 2TET C33 57 3.519 3.658 -0.725 - 2TET C34 58 3.524 3.572 -0.612 - 2TET C35 59 3.903 3.490 -0.621 - 2TET C36 60 3.925 3.356 -0.586 - 2TET C37 61 4.056 3.300 -0.577 - 2TET C38 62 4.167 3.385 -0.589 - 2TET C39 63 4.143 3.527 -0.619 - 2TET C40 64 4.012 3.569 -0.643 - 2TET C41 65 4.258 3.619 -0.616 - 2TET N2 66 4.258 3.689 -0.487 - 2TET C42 67 4.272 3.716 -0.738 - 2TET C43 68 3.546 3.335 -0.429 - 2TET C44 69 3.542 3.264 -0.309 - 2TET H20 70 3.822 3.383 -0.163 - 2TET H21 71 3.835 3.510 -0.374 - 2TET H22 72 3.842 3.653 -0.812 - 2TET H23 73 3.475 3.670 -1.008 - 2TET H24 74 3.549 3.808 -1.093 - 2TET H25 75 3.447 3.841 -0.948 - 2TET H26 76 3.425 3.705 -0.754 - 2TET H27 77 3.435 3.545 -0.555 - 2TET H28 78 3.834 3.301 -0.563 - 2TET H29 79 4.073 3.194 -0.562 - 2TET H30 80 4.263 3.340 -0.566 - 2TET H31 81 3.988 3.674 -0.660 - 2TET H32 82 4.348 3.557 -0.614 - 2TET H33 83 4.165 3.710 -0.450 - 2TET H34 84 4.187 3.784 -0.751 - 2TET H35 85 4.285 3.658 -0.829 - 2TET H36 86 4.364 3.774 -0.730 - 2TET H37 87 3.471 3.316 -0.505 - 2TET H38 88 3.460 3.194 -0.291 - 3TET C45 89 4.370 3.728 -0.421 - 3TET O5 90 4.478 3.698 -0.460 - 3TET C46 91 4.355 3.804 -0.296 - 3TET C47 92 4.234 3.853 -0.248 - 3TET C48 93 4.216 3.939 -0.133 - 3TET C49 94 4.327 3.975 -0.071 - 3TET C50 95 4.318 4.061 0.046 - 3TET C51 96 4.302 4.008 0.173 - 3TET C52 97 4.292 4.090 0.282 - 3TET C53 98 4.297 4.232 0.271 - 3TET O6 99 4.285 4.322 0.371 - 3TET C54 100 4.348 4.287 0.494 - 3TET C55 101 4.321 4.285 0.144 - 3TET C56 102 4.328 4.196 0.030 - 3TET C57 103 4.293 3.866 0.195 - 3TET C58 104 4.404 3.782 0.217 - 3TET C59 105 4.387 3.646 0.241 - 3TET C60 106 4.259 3.586 0.256 - 3TET C61 107 4.145 3.668 0.237 - 3TET C62 108 4.167 3.804 0.201 - 3TET C63 109 4.010 3.614 0.256 - 3TET N3 110 3.916 3.689 0.165 - 3TET C64 111 3.961 3.636 0.401 - 3TET C65 112 4.452 3.932 -0.109 - 3TET C66 113 4.467 3.845 -0.219 - 3TET H39 114 4.142 3.820 -0.296 - 3TET H40 115 4.113 3.965 -0.110 - 3TET H41 116 4.278 4.042 0.378 - 3TET H42 117 4.456 4.304 0.482 - 3TET H43 118 4.326 4.188 0.534 - 3TET H44 119 4.311 4.357 0.571 - 3TET H45 120 4.359 4.386 0.131 - 3TET H46 121 4.365 4.248 -0.059 - 3TET H47 122 4.506 3.819 0.218 - 3TET H48 123 4.477 3.587 0.250 - 3TET H49 124 4.269 3.480 0.272 - 3TET H50 125 4.090 3.881 0.193 - 3TET H51 126 4.006 3.505 0.245 - 3TET H52 127 3.898 3.787 0.188 - 3TET H53 128 3.960 3.743 0.420 - 3TET H54 129 4.022 3.588 0.477 - 3TET H55 130 3.861 3.590 0.408 - 3TET H56 131 4.539 3.968 -0.055 - 3TET H57 132 4.565 3.812 -0.251 - 4TET C67 133 3.846 3.636 0.058 - 4TET O7 134 3.845 3.517 0.037 - 4TET C68 135 3.756 3.722 -0.028 - 4TET C69 136 3.646 3.662 -0.094 - 4TET C70 137 3.558 3.736 -0.172 - 4TET C71 138 3.580 3.875 -0.188 - 4TET C72 139 3.485 3.952 -0.268 - 4TET C73 140 3.437 4.084 -0.235 - 4TET C74 141 3.360 4.158 -0.331 - 4TET C75 142 3.323 4.093 -0.455 - 4TET O8 143 3.243 4.161 -0.541 - 4TET C76 144 3.133 4.084 -0.595 - 4TET C77 145 3.367 3.964 -0.482 - 4TET C78 146 3.451 3.903 -0.395 - 4TET C79 147 3.454 4.155 -0.105 - 4TET C80 148 3.503 4.290 -0.107 - 4TET C81 149 3.517 4.354 0.015 - 4TET C82 150 3.504 4.284 0.137 - 4TET C83 151 3.470 4.142 0.141 - 4TET C84 152 3.442 4.087 0.014 - 4TET C85 153 3.471 4.066 0.270 - 4TET N4 154 3.590 3.976 0.256 - 4TET C86 155 3.338 3.987 0.288 - 4TET C87 156 3.693 3.935 -0.122 - 4TET C88 157 3.781 3.859 -0.051 - 4TET H58 158 3.631 3.558 -0.068 - 4TET H59 159 3.474 3.692 -0.224 - 4TET H60 160 3.315 4.257 -0.323 - 4TET H61 161 3.103 4.000 -0.531 - 4TET H62 162 3.170 4.048 -0.691 - 4TET H63 163 3.041 4.142 -0.603 - 4TET H64 164 3.340 3.911 -0.574 - 4TET H65 165 3.494 3.807 -0.419 - 4TET H66 166 3.526 4.343 -0.198 - 4TET H67 167 3.545 4.460 0.019 - 4TET H68 168 3.501 4.339 0.230 - 4TET H69 169 3.415 3.981 0.020 - 4TET H70 170 3.483 4.133 0.357 - 4TET H71 171 3.584 3.891 0.200 - 4TET H72 172 3.319 3.918 0.204 - 4TET H73 173 3.246 4.045 0.282 - 4TET H74 174 3.334 3.925 0.377 - 4TET H75 175 3.714 4.040 -0.136 - 4TET H76 176 3.873 3.898 -0.010 - 5CAP C89 177 4.069 2.599 0.989 - 5CAP O9 178 4.098 2.596 0.847 - 5CAP H77 179 4.121 2.523 1.051 - 5CAP H78 180 3.964 2.591 1.017 - 5CAP H79 181 4.101 2.697 1.028 - 6CAP C90 182 3.832 4.356 0.347 - 6CAP C91 183 3.866 4.210 0.312 - 6CAP C92 184 3.967 4.157 0.415 - 6CAP C93 185 3.926 4.201 0.167 - 6CAP O10 186 3.741 4.145 0.318 - 6CAP C94 187 3.721 4.018 0.269 - 6CAP O11 188 3.802 3.928 0.255 - 6CAP H80 189 3.769 4.365 0.436 - 6CAP H81 190 3.767 4.396 0.268 - 6CAP H82 191 3.919 4.422 0.355 - 6CAP H83 192 3.923 4.154 0.515 - 6CAP H84 193 4.049 4.230 0.407 - 6CAP H85 194 4.005 4.056 0.397 - 6CAP H86 195 3.994 4.285 0.154 - 6CAP H87 196 3.988 4.112 0.152 - 6CAP H88 197 3.846 4.212 0.093 - 4.32539 4.32539 4.32539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 109400.0 - 197 - 1TET C1 1 3.930 2.718 0.772 - 1TET O1 2 3.811 2.695 0.776 - 1TET C2 3 3.994 2.731 0.643 - 1TET C3 4 3.916 2.736 0.521 - 1TET C4 5 3.983 2.748 0.400 - 1TET C5 6 4.123 2.765 0.391 - 1TET C6 7 4.176 2.766 0.253 - 1TET C7 8 4.150 2.867 0.155 - 1TET C8 9 4.193 2.850 0.026 - 1TET C9 10 4.281 2.749 -0.007 - 1TET O2 11 4.324 2.736 -0.138 - 1TET C10 12 4.465 2.706 -0.155 - 1TET C11 13 4.320 2.659 0.092 - 1TET C12 14 4.262 2.663 0.220 - 1TET C13 15 4.064 2.977 0.189 - 1TET C14 16 4.109 3.073 0.279 - 1TET C15 17 4.036 3.187 0.310 - 1TET C16 18 3.914 3.210 0.255 - 1TET C17 19 3.861 3.112 0.168 - 1TET C18 20 3.937 2.998 0.133 - 1TET C19 21 3.720 3.138 0.101 - 1TET N1 22 3.736 3.207 -0.023 - 1TET C20 23 3.620 3.217 0.182 - 1TET C21 24 4.205 2.755 0.507 - 1TET C22 25 4.141 2.744 0.634 - 1TET H1 26 3.808 2.733 0.532 - 1TET H2 27 3.922 2.732 0.311 - 1TET H3 28 4.166 2.916 -0.055 - 1TET H4 29 4.499 2.750 -0.249 - 1TET H5 30 4.476 2.598 -0.166 - 1TET H6 31 4.537 2.747 -0.083 - 1TET H7 32 4.389 2.578 0.073 - 1TET H8 33 4.282 2.591 0.299 - 1TET H9 34 4.210 3.066 0.319 - 1TET H10 35 4.068 3.268 0.376 - 1TET H11 36 3.854 3.298 0.277 - 1TET H12 37 3.910 2.936 0.049 - 1TET H13 38 3.672 3.040 0.098 - 1TET H14 39 3.762 3.305 -0.009 - 1TET H15 40 3.522 3.217 0.132 - 1TET H16 41 3.647 3.322 0.189 - 1TET H17 42 3.603 3.179 0.284 - 1TET H18 43 4.312 2.758 0.512 - 1TET H19 44 4.207 2.743 0.720 - 2TET C23 45 3.659 3.175 -0.139 - 2TET O3 46 3.598 3.070 -0.142 - 2TET C24 47 3.649 3.269 -0.256 - 2TET C25 48 3.746 3.363 -0.270 - 2TET C26 49 3.754 3.452 -0.378 - 2TET C27 50 3.654 3.452 -0.474 - 2TET C28 51 3.657 3.554 -0.581 - 2TET C29 52 3.773 3.594 -0.649 - 2TET C30 53 3.760 3.705 -0.737 - 2TET C31 54 3.643 3.767 -0.767 - 2TET O4 55 3.650 3.868 -0.859 - 2TET C32 56 3.542 3.962 -0.860 - 2TET C33 57 3.522 3.725 -0.702 - 2TET C34 58 3.530 3.622 -0.605 - 2TET C35 59 3.902 3.525 -0.646 - 2TET C36 60 3.902 3.385 -0.659 - 2TET C37 61 4.019 3.313 -0.644 - 2TET C38 62 4.136 3.377 -0.631 - 2TET C39 63 4.149 3.517 -0.628 - 2TET C40 64 4.030 3.587 -0.627 - 2TET C41 65 4.282 3.582 -0.621 - 2TET N2 66 4.293 3.671 -0.506 - 2TET C42 67 4.313 3.667 -0.748 - 2TET C43 68 3.549 3.358 -0.458 - 2TET C44 69 3.549 3.266 -0.354 - 2TET H20 70 3.827 3.364 -0.199 - 2TET H21 71 3.843 3.514 -0.383 - 2TET H22 72 3.854 3.739 -0.781 - 2TET H23 73 3.456 3.914 -0.906 - 2TET H24 74 3.563 4.054 -0.917 - 2TET H25 75 3.520 3.993 -0.758 - 2TET H26 76 3.426 3.773 -0.720 - 2TET H27 77 3.444 3.595 -0.544 - 2TET H28 78 3.808 3.332 -0.674 - 2TET H29 79 4.026 3.206 -0.646 - 2TET H30 80 4.227 3.318 -0.634 - 2TET H31 81 4.031 3.695 -0.618 - 2TET H32 82 4.360 3.506 -0.612 - 2TET H33 83 4.207 3.702 -0.461 - 2TET H34 84 4.314 3.602 -0.836 - 2TET H35 85 4.410 3.717 -0.740 - 2TET H36 86 4.235 3.742 -0.764 - 2TET H37 87 3.476 3.350 -0.537 - 2TET H38 88 3.472 3.190 -0.334 - 3TET C45 89 4.410 3.713 -0.447 - 3TET O5 90 4.522 3.694 -0.497 - 3TET C46 91 4.395 3.795 -0.323 - 3TET C47 92 4.273 3.800 -0.249 - 3TET C48 93 4.254 3.873 -0.131 - 3TET C49 94 4.362 3.946 -0.087 - 3TET C50 95 4.339 4.029 0.032 - 3TET C51 96 4.286 3.984 0.154 - 3TET C52 97 4.263 4.079 0.253 - 3TET C53 98 4.288 4.215 0.229 - 3TET O6 99 4.265 4.292 0.337 - 3TET C54 100 4.340 4.410 0.343 - 3TET C55 101 4.328 4.261 0.107 - 3TET C56 102 4.358 4.165 0.009 - 3TET C57 103 4.268 3.839 0.179 - 3TET C58 104 4.376 3.749 0.162 - 3TET C59 105 4.352 3.612 0.185 - 3TET C60 106 4.226 3.562 0.216 - 3TET C61 107 4.121 3.651 0.234 - 3TET C62 108 4.143 3.791 0.218 - 3TET C63 109 3.982 3.593 0.256 - 3TET N3 110 3.886 3.669 0.178 - 3TET C64 111 3.951 3.615 0.407 - 3TET C65 112 4.485 3.956 -0.157 - 3TET C66 113 4.496 3.880 -0.277 - 3TET H39 114 4.191 3.740 -0.286 - 3TET H40 115 4.159 3.879 -0.078 - 3TET H41 116 4.234 4.037 0.349 - 3TET H42 117 4.327 4.456 0.440 - 3TET H43 118 4.307 4.484 0.270 - 3TET H44 119 4.447 4.393 0.332 - 3TET H45 120 4.340 4.365 0.081 - 3TET H46 121 4.399 4.195 -0.087 - 3TET H47 122 4.472 3.777 0.120 - 3TET H48 123 4.431 3.537 0.178 - 3TET H49 124 4.215 3.455 0.231 - 3TET H50 125 4.063 3.864 0.230 - 3TET H51 126 3.967 3.489 0.223 - 3TET H52 127 3.872 3.768 0.198 - 3TET H53 128 3.963 3.721 0.427 - 3TET H54 129 4.024 3.567 0.472 - 3TET H55 130 3.848 3.585 0.431 - 3TET H56 131 4.572 4.014 -0.127 - 3TET H57 132 4.588 3.883 -0.335 - 4TET C67 133 3.809 3.615 0.077 - 4TET O7 134 3.805 3.495 0.061 - 4TET C68 135 3.716 3.694 -0.002 - 4TET C69 136 3.593 3.650 -0.053 - 4TET C70 137 3.514 3.733 -0.129 - 4TET C71 138 3.545 3.864 -0.160 - 4TET C72 139 3.457 3.940 -0.248 - 4TET C73 140 3.421 4.077 -0.216 - 4TET C74 141 3.339 4.150 -0.304 - 4TET C75 142 3.286 4.097 -0.424 - 4TET O8 143 3.197 4.176 -0.484 - 4TET C76 144 3.106 4.128 -0.585 - 4TET C77 145 3.327 3.967 -0.453 - 4TET C78 146 3.413 3.886 -0.374 - 4TET C79 147 3.470 4.150 -0.095 - 4TET C80 148 3.532 4.274 -0.104 - 4TET C81 149 3.561 4.340 0.016 - 4TET C82 150 3.518 4.293 0.138 - 4TET C83 151 3.464 4.167 0.148 - 4TET C84 152 3.437 4.097 0.025 - 4TET C85 153 3.462 4.096 0.281 - 4TET N4 154 3.561 3.989 0.278 - 4TET C86 155 3.330 4.039 0.306 - 4TET C87 156 3.660 3.913 -0.103 - 4TET C88 157 3.748 3.826 -0.033 - 4TET H58 158 3.553 3.555 -0.020 - 4TET H59 159 3.419 3.696 -0.168 - 4TET H60 160 3.316 4.251 -0.275 - 4TET H61 161 3.158 4.118 -0.681 - 4TET H62 162 3.021 4.197 -0.596 - 4TET H63 163 3.060 4.032 -0.556 - 4TET H64 164 3.288 3.915 -0.541 - 4TET H65 165 3.439 3.784 -0.400 - 4TET H66 166 3.567 4.311 -0.200 - 4TET H67 167 3.609 4.437 0.012 - 4TET H68 168 3.534 4.348 0.230 - 4TET H69 169 3.390 4.000 0.033 - 4TET H70 170 3.484 4.169 0.360 - 4TET H71 171 3.540 3.903 0.228 - 4TET H72 172 3.311 3.955 0.238 - 4TET H73 173 3.245 4.106 0.298 - 4TET H74 174 3.316 4.000 0.408 - 4TET H75 175 3.694 4.016 -0.114 - 4TET H76 176 3.839 3.871 0.004 - 5CAP C89 177 3.956 2.723 1.016 - 5CAP O9 178 4.009 2.714 0.881 - 5CAP H77 179 4.044 2.740 1.079 - 5CAP H78 180 3.919 2.624 1.042 - 5CAP H79 181 3.875 2.795 1.028 - 6CAP C90 182 3.829 4.332 0.428 - 6CAP C91 183 3.847 4.194 0.367 - 6CAP C92 184 3.956 4.120 0.454 - 6CAP C93 185 3.899 4.216 0.222 - 6CAP O10 186 3.717 4.133 0.363 - 6CAP C94 187 3.691 4.015 0.300 - 6CAP O11 188 3.763 3.921 0.281 - 6CAP H80 189 3.912 4.398 0.403 - 6CAP H81 190 3.827 4.313 0.535 - 6CAP H82 191 3.738 4.384 0.398 - 6CAP H83 192 3.919 4.110 0.555 - 6CAP H84 193 4.045 4.184 0.455 - 6CAP H85 194 3.974 4.018 0.417 - 6CAP H86 195 3.981 4.288 0.229 - 6CAP H87 196 3.951 4.131 0.175 - 6CAP H88 197 3.830 4.259 0.150 - 4.31352 4.31352 4.31352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 109600.0 - 197 - 1TET C1 1 4.378 2.934 0.674 - 1TET O1 2 4.500 2.913 0.690 - 1TET C2 3 4.310 2.863 0.566 - 1TET C3 4 4.175 2.879 0.550 - 1TET C4 5 4.105 2.816 0.440 - 1TET C5 6 4.178 2.729 0.359 - 1TET C6 7 4.099 2.664 0.250 - 1TET C7 8 4.024 2.735 0.151 - 1TET C8 9 3.942 2.658 0.067 - 1TET C9 10 3.946 2.520 0.066 - 1TET O2 11 3.858 2.457 -0.022 - 1TET C10 12 3.900 2.329 -0.072 - 1TET C11 13 4.035 2.453 0.148 - 1TET C12 14 4.110 2.521 0.237 - 1TET C13 15 4.018 2.883 0.152 - 1TET C14 16 4.136 2.961 0.159 - 1TET C15 17 4.128 3.097 0.153 - 1TET C16 18 4.011 3.163 0.134 - 1TET C17 19 3.890 3.089 0.126 - 1TET C18 20 3.899 2.953 0.134 - 1TET C19 21 3.757 3.159 0.119 - 1TET N1 22 3.742 3.243 -0.004 - 1TET C20 23 3.732 3.244 0.245 - 1TET C21 24 4.316 2.710 0.376 - 1TET C22 25 4.381 2.774 0.479 - 1TET H1 26 4.112 2.936 0.618 - 1TET H2 27 4.000 2.837 0.419 - 1TET H3 28 3.873 2.704 -0.004 - 1TET H4 29 3.839 2.306 -0.161 - 1TET H5 30 3.885 2.252 0.004 - 1TET H6 31 4.007 2.328 -0.096 - 1TET H7 32 4.043 2.345 0.139 - 1TET H8 33 4.177 2.468 0.304 - 1TET H9 34 4.231 2.910 0.171 - 1TET H10 35 4.220 3.151 0.171 - 1TET H11 36 4.014 3.271 0.131 - 1TET H12 37 3.806 2.895 0.136 - 1TET H13 38 3.675 3.088 0.123 - 1TET H14 39 3.775 3.339 -0.003 - 1TET H15 40 3.801 3.329 0.255 - 1TET H16 41 3.745 3.181 0.334 - 1TET H17 42 3.633 3.290 0.233 - 1TET H18 43 4.376 2.641 0.316 - 1TET H19 44 4.486 2.750 0.494 - 2TET C23 45 3.695 3.186 -0.122 - 2TET O3 46 3.654 3.072 -0.119 - 2TET C24 47 3.691 3.263 -0.246 - 2TET C25 48 3.748 3.389 -0.252 - 2TET C26 49 3.744 3.467 -0.360 - 2TET C27 50 3.685 3.428 -0.478 - 2TET C28 51 3.668 3.512 -0.596 - 2TET C29 52 3.780 3.579 -0.657 - 2TET C30 53 3.747 3.670 -0.758 - 2TET C31 54 3.615 3.688 -0.808 - 2TET O4 55 3.608 3.772 -0.914 - 2TET C32 56 3.483 3.789 -0.977 - 2TET C33 57 3.510 3.622 -0.746 - 2TET C34 58 3.535 3.534 -0.643 - 2TET C35 59 3.926 3.558 -0.619 - 2TET C36 60 3.973 3.429 -0.603 - 2TET C37 61 4.114 3.409 -0.593 - 2TET C38 62 4.197 3.518 -0.585 - 2TET C39 63 4.151 3.648 -0.598 - 2TET C40 64 4.013 3.667 -0.616 - 2TET C41 65 4.252 3.767 -0.613 - 2TET N2 66 4.254 3.843 -0.491 - 2TET C42 67 4.222 3.857 -0.732 - 2TET C43 68 3.632 3.298 -0.480 - 2TET C44 69 3.637 3.212 -0.370 - 2TET H20 70 3.801 3.437 -0.169 - 2TET H21 71 3.776 3.570 -0.356 - 2TET H22 72 3.818 3.732 -0.811 - 2TET H23 73 3.447 3.697 -1.024 - 2TET H24 74 3.495 3.871 -1.048 - 2TET H25 75 3.396 3.823 -0.919 - 2TET H26 76 3.409 3.639 -0.779 - 2TET H27 77 3.447 3.483 -0.603 - 2TET H28 78 3.906 3.343 -0.599 - 2TET H29 79 4.163 3.312 -0.588 - 2TET H30 80 4.303 3.500 -0.580 - 2TET H31 81 3.978 3.768 -0.636 - 2TET H32 82 4.349 3.719 -0.633 - 2TET H33 83 4.166 3.874 -0.451 - 2TET H34 84 4.192 3.793 -0.816 - 2TET H35 85 4.307 3.921 -0.759 - 2TET H36 86 4.140 3.927 -0.708 - 2TET H37 87 3.591 3.268 -0.576 - 2TET H38 88 3.592 3.114 -0.383 - 3TET C45 89 4.369 3.892 -0.429 - 3TET O5 90 4.476 3.879 -0.485 - 3TET C46 91 4.358 3.953 -0.297 - 3TET C47 92 4.244 3.929 -0.220 - 3TET C48 93 4.235 3.981 -0.090 - 3TET C49 94 4.341 4.060 -0.036 - 3TET C50 95 4.328 4.106 0.100 - 3TET C51 96 4.283 4.026 0.213 - 3TET C52 97 4.275 4.090 0.335 - 3TET C53 98 4.315 4.217 0.352 - 3TET O6 99 4.312 4.266 0.478 - 3TET C54 100 4.405 4.371 0.512 - 3TET C55 101 4.362 4.295 0.242 - 3TET C56 102 4.365 4.241 0.117 - 3TET C57 103 4.263 3.880 0.207 - 3TET C58 104 4.356 3.798 0.140 - 3TET C59 105 4.331 3.662 0.124 - 3TET C60 106 4.210 3.609 0.170 - 3TET C61 107 4.114 3.693 0.229 - 3TET C62 108 4.146 3.831 0.253 - 3TET C63 109 3.983 3.640 0.278 - 3TET N3 110 3.883 3.706 0.189 - 3TET C64 111 3.966 3.663 0.433 - 3TET C65 112 4.448 4.075 -0.117 - 3TET C66 113 4.459 4.030 -0.245 - 3TET H39 114 4.154 3.876 -0.248 - 3TET H40 115 4.148 3.956 -0.029 - 3TET H41 116 4.242 4.029 0.418 - 3TET H42 117 4.405 4.372 0.622 - 3TET H43 118 4.365 4.467 0.483 - 3TET H44 119 4.508 4.354 0.482 - 3TET H45 120 4.393 4.398 0.256 - 3TET H46 121 4.410 4.298 0.038 - 3TET H47 122 4.448 3.835 0.098 - 3TET H48 123 4.410 3.603 0.077 - 3TET H49 124 4.181 3.504 0.165 - 3TET H50 125 4.069 3.892 0.296 - 3TET H51 126 3.980 3.530 0.276 - 3TET H52 127 3.836 3.790 0.221 - 3TET H53 128 3.959 3.769 0.460 - 3TET H54 129 4.050 3.617 0.485 - 3TET H55 130 3.873 3.614 0.460 - 3TET H56 131 4.538 4.122 -0.080 - 3TET H57 132 4.552 4.032 -0.303 - 4TET C67 133 3.811 3.637 0.093 - 4TET O7 134 3.828 3.514 0.071 - 4TET C68 135 3.725 3.716 0.002 - 4TET C69 136 3.614 3.660 -0.058 - 4TET C70 137 3.532 3.728 -0.151 - 4TET C71 138 3.563 3.858 -0.183 - 4TET C72 139 3.478 3.917 -0.295 - 4TET C73 140 3.419 4.050 -0.290 - 4TET C74 141 3.350 4.096 -0.405 - 4TET C75 142 3.330 4.020 -0.516 - 4TET O8 143 3.242 4.063 -0.611 - 4TET C76 144 3.291 4.055 -0.747 - 4TET C77 145 3.381 3.890 -0.513 - 4TET C78 146 3.453 3.838 -0.409 - 4TET C79 147 3.409 4.135 -0.163 - 4TET C80 148 3.432 4.275 -0.165 - 4TET C81 149 3.439 4.352 -0.048 - 4TET C82 150 3.445 4.292 0.078 - 4TET C83 151 3.421 4.154 0.088 - 4TET C84 152 3.396 4.074 -0.032 - 4TET C85 153 3.417 4.092 0.221 - 4TET N4 154 3.523 3.991 0.232 - 4TET C86 155 3.280 4.022 0.248 - 4TET C87 156 3.672 3.915 -0.122 - 4TET C88 157 3.751 3.850 -0.025 - 4TET H58 158 3.587 3.556 -0.041 - 4TET H59 159 3.440 3.677 -0.179 - 4TET H60 160 3.290 4.185 -0.393 - 4TET H61 161 3.389 4.006 -0.752 - 4TET H62 162 3.303 4.154 -0.791 - 4TET H63 163 3.220 4.003 -0.812 - 4TET H64 164 3.364 3.828 -0.600 - 4TET H65 165 3.505 3.745 -0.426 - 4TET H66 166 3.443 4.328 -0.259 - 4TET H67 167 3.460 4.458 -0.048 - 4TET H68 168 3.451 4.353 0.168 - 4TET H69 169 3.375 3.967 -0.032 - 4TET H70 170 3.428 4.173 0.293 - 4TET H71 171 3.492 3.896 0.211 - 4TET H72 172 3.272 3.932 0.185 - 4TET H73 173 3.192 4.083 0.230 - 4TET H74 174 3.284 3.988 0.351 - 4TET H75 175 3.707 4.011 -0.158 - 4TET H76 176 3.840 3.894 0.021 - 5CAP C89 177 4.374 3.087 0.859 - 5CAP O9 178 4.308 3.020 0.746 - 5CAP H77 179 4.289 3.128 0.915 - 5CAP H78 180 4.443 3.164 0.822 - 5CAP H79 181 4.416 3.010 0.925 - 6CAP C90 182 3.767 4.008 0.582 - 6CAP C91 183 3.765 4.119 0.478 - 6CAP C92 184 3.905 4.126 0.412 - 6CAP C93 185 3.747 4.249 0.552 - 6CAP O10 186 3.659 4.121 0.381 - 6CAP C94 187 3.632 4.003 0.311 - 6CAP O11 188 3.694 3.900 0.313 - 6CAP H80 189 3.674 4.019 0.639 - 6CAP H81 190 3.849 4.021 0.654 - 6CAP H82 191 3.756 3.905 0.547 - 6CAP H83 192 3.914 4.217 0.351 - 6CAP H84 193 3.916 4.040 0.344 - 6CAP H85 194 3.988 4.124 0.485 - 6CAP H86 195 3.654 4.257 0.609 - 6CAP H87 196 3.828 4.255 0.626 - 6CAP H88 197 3.755 4.335 0.486 - 4.32024 4.32024 4.32024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 109800.0 - 197 - 1TET C1 1 4.301 2.835 0.708 - 1TET O1 2 4.404 2.779 0.731 - 1TET C2 3 4.222 2.760 0.605 - 1TET C3 4 4.099 2.817 0.554 - 1TET C4 5 4.029 2.764 0.445 - 1TET C5 6 4.083 2.654 0.375 - 1TET C6 7 4.027 2.600 0.261 - 1TET C7 8 3.999 2.674 0.141 - 1TET C8 9 3.926 2.611 0.041 - 1TET C9 10 3.881 2.478 0.047 - 1TET O2 11 3.814 2.431 -0.059 - 1TET C10 12 3.774 2.295 -0.052 - 1TET C11 13 3.905 2.414 0.174 - 1TET C12 14 3.979 2.470 0.274 - 1TET C13 15 4.037 2.811 0.131 - 1TET C14 16 4.173 2.851 0.133 - 1TET C15 17 4.210 2.981 0.121 - 1TET C16 18 4.110 3.083 0.121 - 1TET C17 19 3.974 3.050 0.127 - 1TET C18 20 3.941 2.916 0.139 - 1TET C19 21 3.865 3.158 0.122 - 1TET N1 22 3.868 3.221 -0.007 - 1TET C20 23 3.899 3.269 0.225 - 1TET C21 24 4.207 2.601 0.422 - 1TET C22 25 4.275 2.650 0.533 - 1TET H1 26 4.067 2.895 0.621 - 1TET H2 27 3.932 2.805 0.418 - 1TET H3 28 3.893 2.668 -0.045 - 1TET H4 29 3.710 2.275 -0.138 - 1TET H5 30 3.718 2.277 0.039 - 1TET H6 31 3.864 2.233 -0.053 - 1TET H7 32 3.876 2.311 0.192 - 1TET H8 33 3.992 2.420 0.369 - 1TET H9 34 4.247 2.773 0.151 - 1TET H10 35 4.315 3.004 0.108 - 1TET H11 36 4.155 3.181 0.109 - 1TET H12 37 3.838 2.889 0.151 - 1TET H13 38 3.769 3.109 0.136 - 1TET H14 39 3.920 3.308 -0.013 - 1TET H15 40 3.993 3.317 0.196 - 1TET H16 41 3.905 3.223 0.323 - 1TET H17 42 3.822 3.348 0.224 - 1TET H18 43 4.243 2.523 0.355 - 1TET H19 44 4.377 2.618 0.557 - 2TET C23 45 3.782 3.178 -0.111 - 2TET O3 46 3.709 3.085 -0.094 - 2TET C24 47 3.769 3.260 -0.228 - 2TET C25 48 3.843 3.383 -0.248 - 2TET C26 49 3.835 3.457 -0.364 - 2TET C27 50 3.758 3.418 -0.468 - 2TET C28 51 3.734 3.516 -0.576 - 2TET C29 52 3.840 3.594 -0.641 - 2TET C30 53 3.802 3.691 -0.732 - 2TET C31 54 3.673 3.710 -0.776 - 2TET O4 55 3.648 3.798 -0.880 - 2TET C32 56 3.511 3.844 -0.905 - 2TET C33 57 3.572 3.632 -0.717 - 2TET C34 58 3.604 3.536 -0.618 - 2TET C35 59 3.982 3.559 -0.623 - 2TET C36 60 4.024 3.423 -0.610 - 2TET C37 61 4.163 3.395 -0.587 - 2TET C38 62 4.258 3.497 -0.592 - 2TET C39 63 4.220 3.633 -0.610 - 2TET C40 64 4.082 3.660 -0.625 - 2TET C41 65 4.331 3.739 -0.617 - 2TET N2 66 4.305 3.816 -0.494 - 2TET C42 67 4.322 3.814 -0.749 - 2TET C43 68 3.676 3.305 -0.454 - 2TET C44 69 3.685 3.222 -0.336 - 2TET H20 70 3.903 3.430 -0.171 - 2TET H21 71 3.892 3.548 -0.376 - 2TET H22 72 3.878 3.751 -0.781 - 2TET H23 73 3.461 3.778 -0.977 - 2TET H24 74 3.530 3.939 -0.955 - 2TET H25 75 3.453 3.859 -0.812 - 2TET H26 76 3.472 3.633 -0.758 - 2TET H27 77 3.520 3.472 -0.591 - 2TET H28 78 3.958 3.337 -0.616 - 2TET H29 79 4.196 3.296 -0.557 - 2TET H30 80 4.363 3.476 -0.571 - 2TET H31 81 4.049 3.764 -0.625 - 2TET H32 82 4.426 3.686 -0.604 - 2TET H33 83 4.206 3.831 -0.476 - 2TET H34 84 4.404 3.887 -0.752 - 2TET H35 85 4.232 3.874 -0.763 - 2TET H36 86 4.335 3.742 -0.831 - 2TET H37 87 3.609 3.273 -0.534 - 2TET H38 88 3.617 3.139 -0.323 - 3TET C45 89 4.396 3.906 -0.433 - 3TET O5 90 4.509 3.903 -0.477 - 3TET C46 91 4.370 3.974 -0.313 - 3TET C47 92 4.247 3.957 -0.243 - 3TET C48 93 4.222 4.016 -0.121 - 3TET C49 94 4.310 4.107 -0.067 - 3TET C50 95 4.285 4.166 0.070 - 3TET C51 96 4.262 4.080 0.177 - 3TET C52 97 4.234 4.140 0.305 - 3TET C53 98 4.236 4.276 0.324 - 3TET O6 99 4.212 4.323 0.454 - 3TET C54 100 4.223 4.460 0.487 - 3TET C55 101 4.268 4.362 0.216 - 3TET C56 102 4.292 4.304 0.086 - 3TET C57 103 4.257 3.937 0.172 - 3TET C58 104 4.360 3.856 0.114 - 3TET C59 105 4.346 3.712 0.108 - 3TET C60 106 4.234 3.656 0.162 - 3TET C61 107 4.125 3.734 0.217 - 3TET C62 108 4.136 3.873 0.225 - 3TET C63 109 4.007 3.657 0.267 - 3TET N3 110 3.886 3.703 0.186 - 3TET C64 111 3.980 3.696 0.411 - 3TET C65 112 4.428 4.135 -0.140 - 3TET C66 113 4.463 4.067 -0.259 - 3TET H39 114 4.163 3.897 -0.275 - 3TET H40 115 4.130 3.999 -0.066 - 3TET H41 116 4.204 4.083 0.392 - 3TET H42 117 4.193 4.485 0.590 - 3TET H43 118 4.148 4.514 0.428 - 3TET H44 119 4.324 4.496 0.464 - 3TET H45 120 4.272 4.471 0.223 - 3TET H46 121 4.315 4.367 0.002 - 3TET H47 122 4.459 3.893 0.090 - 3TET H48 123 4.425 3.654 0.064 - 3TET H49 124 4.239 3.547 0.167 - 3TET H50 125 4.052 3.927 0.268 - 3TET H51 126 4.016 3.550 0.253 - 3TET H52 127 3.861 3.801 0.196 - 3TET H53 128 4.076 3.692 0.464 - 3TET H54 129 3.912 3.628 0.463 - 3TET H55 130 3.945 3.799 0.420 - 3TET H56 131 4.490 4.214 -0.099 - 3TET H57 132 4.558 4.087 -0.307 - 4TET C67 133 3.843 3.642 0.068 - 4TET O7 134 3.879 3.528 0.047 - 4TET C68 135 3.745 3.711 -0.022 - 4TET C69 136 3.652 3.636 -0.096 - 4TET C70 137 3.553 3.704 -0.172 - 4TET C71 138 3.553 3.843 -0.180 - 4TET C72 139 3.449 3.909 -0.260 - 4TET C73 140 3.383 4.034 -0.236 - 4TET C74 141 3.294 4.085 -0.331 - 4TET C75 142 3.264 4.014 -0.448 - 4TET O8 143 3.172 4.062 -0.542 - 4TET C76 144 3.085 4.167 -0.507 - 4TET C77 145 3.343 3.905 -0.480 - 4TET C78 146 3.435 3.855 -0.388 - 4TET C79 147 3.403 4.111 -0.106 - 4TET C80 148 3.434 4.249 -0.106 - 4TET C81 149 3.465 4.318 0.015 - 4TET C82 150 3.456 4.249 0.141 - 4TET C83 151 3.416 4.114 0.140 - 4TET C84 152 3.394 4.046 0.017 - 4TET C85 153 3.401 4.044 0.272 - 4TET N4 154 3.517 3.962 0.294 - 4TET C86 155 3.272 3.964 0.288 - 4TET C87 156 3.646 3.912 -0.106 - 4TET C88 157 3.738 3.849 -0.025 - 4TET H58 158 3.659 3.526 -0.098 - 4TET H59 159 3.472 3.649 -0.217 - 4TET H60 160 3.248 4.180 -0.308 - 4TET H61 161 3.060 4.171 -0.401 - 4TET H62 162 2.989 4.145 -0.553 - 4TET H63 163 3.127 4.263 -0.540 - 4TET H64 164 3.322 3.854 -0.573 - 4TET H65 165 3.496 3.771 -0.422 - 4TET H66 166 3.452 4.298 -0.201 - 4TET H67 167 3.508 4.417 0.009 - 4TET H68 168 3.479 4.305 0.231 - 4TET H69 169 3.373 3.939 0.022 - 4TET H70 170 3.398 4.114 0.357 - 4TET H71 171 3.493 3.864 0.304 - 4TET H72 172 3.255 3.887 0.213 - 4TET H73 173 3.181 4.022 0.301 - 4TET H74 174 3.283 3.911 0.383 - 4TET H75 175 3.636 4.020 -0.103 - 4TET H76 176 3.803 3.912 0.036 - 5CAP C89 177 4.325 2.995 0.886 - 5CAP O9 178 4.252 2.952 0.767 - 5CAP H77 179 4.305 3.100 0.903 - 5CAP H78 180 4.432 2.978 0.873 - 5CAP H79 181 4.294 2.943 0.978 - 6CAP C90 182 3.889 4.129 0.445 - 6CAP C91 183 3.798 4.183 0.332 - 6CAP C92 184 3.863 4.155 0.195 - 6CAP C93 185 3.783 4.334 0.345 - 6CAP O10 186 3.663 4.136 0.341 - 6CAP C94 187 3.639 4.005 0.323 - 6CAP O11 188 3.721 3.917 0.307 - 6CAP H80 189 3.825 4.138 0.533 - 6CAP H81 190 3.987 4.177 0.458 - 6CAP H82 191 3.907 4.024 0.421 - 6CAP H83 192 3.789 4.185 0.122 - 6CAP H84 193 3.885 4.050 0.170 - 6CAP H85 194 3.956 4.212 0.183 - 6CAP H86 195 3.879 4.386 0.356 - 6CAP H87 196 3.728 4.370 0.258 - 6CAP H88 197 3.722 4.364 0.431 - 4.32270 4.32270 4.32270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110000.0 - 197 - 1TET C1 1 4.394 2.928 0.685 - 1TET O1 2 4.359 3.046 0.712 - 1TET C2 3 4.302 2.851 0.598 - 1TET C3 4 4.174 2.901 0.567 - 1TET C4 5 4.088 2.834 0.477 - 1TET C5 6 4.132 2.711 0.420 - 1TET C6 7 4.043 2.643 0.318 - 1TET C7 8 3.994 2.707 0.199 - 1TET C8 9 3.921 2.629 0.104 - 1TET C9 10 3.882 2.497 0.127 - 1TET O2 11 3.819 2.431 0.024 - 1TET C10 12 3.745 2.319 0.059 - 1TET C11 13 3.921 2.444 0.247 - 1TET C12 14 4.000 2.511 0.338 - 1TET C13 15 4.032 2.840 0.169 - 1TET C14 16 4.162 2.886 0.165 - 1TET C15 17 4.191 3.023 0.140 - 1TET C16 18 4.088 3.115 0.115 - 1TET C17 19 3.957 3.064 0.111 - 1TET C18 20 3.932 2.930 0.153 - 1TET C19 21 3.839 3.153 0.083 - 1TET N1 22 3.859 3.228 -0.038 - 1TET C20 23 3.824 3.252 0.196 - 1TET C21 24 4.253 2.658 0.459 - 1TET C22 25 4.338 2.725 0.546 - 1TET H1 26 4.132 2.994 0.602 - 1TET H2 27 3.994 2.882 0.447 - 1TET H3 28 3.894 2.677 0.010 - 1TET H4 29 3.648 2.347 0.101 - 1TET H5 30 3.799 2.250 0.126 - 1TET H6 31 3.719 2.265 -0.032 - 1TET H7 32 3.901 2.341 0.277 - 1TET H8 33 4.031 2.461 0.430 - 1TET H9 34 4.241 2.819 0.193 - 1TET H10 35 4.294 3.060 0.141 - 1TET H11 36 4.106 3.222 0.101 - 1TET H12 37 3.832 2.891 0.162 - 1TET H13 38 3.751 3.089 0.079 - 1TET H14 39 3.868 3.330 -0.027 - 1TET H15 40 3.734 3.311 0.179 - 1TET H16 41 3.901 3.330 0.190 - 1TET H17 42 3.821 3.211 0.297 - 1TET H18 43 4.288 2.566 0.414 - 1TET H19 44 4.438 2.686 0.565 - 2TET C23 45 3.801 3.182 -0.153 - 2TET O3 46 3.769 3.066 -0.165 - 2TET C24 47 3.786 3.273 -0.270 - 2TET C25 48 3.835 3.405 -0.277 - 2TET C26 49 3.806 3.491 -0.375 - 2TET C27 50 3.718 3.455 -0.481 - 2TET C28 51 3.690 3.546 -0.591 - 2TET C29 52 3.783 3.595 -0.686 - 2TET C30 53 3.746 3.672 -0.796 - 2TET C31 54 3.614 3.726 -0.813 - 2TET O4 55 3.562 3.799 -0.916 - 2TET C32 56 3.654 3.819 -1.024 - 2TET C33 57 3.522 3.682 -0.713 - 2TET C34 58 3.554 3.586 -0.618 - 2TET C35 59 3.929 3.557 -0.670 - 2TET C36 60 3.973 3.425 -0.674 - 2TET C37 61 4.112 3.395 -0.661 - 2TET C38 62 4.204 3.499 -0.656 - 2TET C39 63 4.163 3.636 -0.654 - 2TET C40 64 4.023 3.661 -0.655 - 2TET C41 65 4.270 3.738 -0.642 - 2TET N2 66 4.282 3.776 -0.500 - 2TET C42 67 4.227 3.857 -0.724 - 2TET C43 68 3.666 3.323 -0.476 - 2TET C44 69 3.700 3.237 -0.371 - 2TET H20 70 3.905 3.438 -0.200 - 2TET H21 71 3.841 3.594 -0.378 - 2TET H22 72 3.824 3.697 -0.866 - 2TET H23 73 3.609 3.886 -1.097 - 2TET H24 74 3.667 3.729 -1.084 - 2TET H25 75 3.753 3.857 -0.996 - 2TET H26 76 3.419 3.715 -0.714 - 2TET H27 77 3.477 3.547 -0.552 - 2TET H28 78 3.904 3.343 -0.688 - 2TET H29 79 4.149 3.293 -0.663 - 2TET H30 80 4.309 3.475 -0.650 - 2TET H31 81 3.980 3.761 -0.655 - 2TET H32 82 4.365 3.701 -0.682 - 2TET H33 83 4.195 3.787 -0.449 - 2TET H34 84 4.309 3.930 -0.733 - 2TET H35 85 4.141 3.906 -0.676 - 2TET H36 86 4.209 3.822 -0.826 - 2TET H37 87 3.598 3.287 -0.553 - 2TET H38 88 3.653 3.139 -0.371 - 3TET C45 89 4.382 3.850 -0.446 - 3TET O5 90 4.485 3.872 -0.508 - 3TET C46 91 4.372 3.908 -0.311 - 3TET C47 92 4.248 3.942 -0.260 - 3TET C48 93 4.236 4.003 -0.139 - 3TET C49 94 4.346 4.036 -0.061 - 3TET C50 95 4.323 4.108 0.063 - 3TET C51 96 4.270 4.050 0.176 - 3TET C52 97 4.235 4.132 0.285 - 3TET C53 98 4.252 4.273 0.284 - 3TET O6 99 4.226 4.344 0.401 - 3TET C54 100 4.192 4.482 0.391 - 3TET C55 101 4.310 4.324 0.169 - 3TET C56 102 4.343 4.246 0.060 - 3TET C57 103 4.258 3.904 0.182 - 3TET C58 104 4.369 3.821 0.169 - 3TET C59 105 4.360 3.682 0.170 - 3TET C60 106 4.238 3.619 0.192 - 3TET C61 107 4.126 3.702 0.215 - 3TET C62 108 4.135 3.843 0.204 - 3TET C63 109 3.993 3.637 0.244 - 3TET N3 110 3.887 3.698 0.161 - 3TET C64 111 3.947 3.664 0.381 - 3TET C65 112 4.472 3.993 -0.106 - 3TET C66 113 4.491 3.935 -0.230 - 3TET H39 114 4.164 3.925 -0.327 - 3TET H40 115 4.140 4.022 -0.090 - 3TET H41 116 4.179 4.091 0.370 - 3TET H42 117 4.278 4.540 0.356 - 3TET H43 118 4.146 4.522 0.484 - 3TET H44 119 4.108 4.489 0.322 - 3TET H45 120 4.333 4.430 0.162 - 3TET H46 121 4.384 4.288 -0.030 - 3TET H47 122 4.467 3.864 0.152 - 3TET H48 123 4.447 3.618 0.170 - 3TET H49 124 4.226 3.511 0.194 - 3TET H50 125 4.042 3.901 0.214 - 3TET H51 126 3.997 3.528 0.243 - 3TET H52 127 3.842 3.781 0.199 - 3TET H53 128 3.859 3.602 0.403 - 3TET H54 129 3.915 3.768 0.391 - 3TET H55 130 4.022 3.639 0.456 - 3TET H56 131 4.557 4.002 -0.039 - 3TET H57 132 4.589 3.901 -0.261 - 4TET C67 133 3.820 3.640 0.053 - 4TET O7 134 3.840 3.521 0.023 - 4TET C68 135 3.722 3.718 -0.031 - 4TET C69 136 3.623 3.651 -0.099 - 4TET C70 137 3.532 3.718 -0.180 - 4TET C71 138 3.537 3.860 -0.188 - 4TET C72 139 3.442 3.925 -0.284 - 4TET C73 140 3.394 4.056 -0.272 - 4TET C74 141 3.306 4.113 -0.365 - 4TET C75 142 3.265 4.038 -0.475 - 4TET O8 143 3.171 4.083 -0.571 - 4TET C76 144 3.141 4.219 -0.578 - 4TET C77 145 3.308 3.903 -0.489 - 4TET C78 146 3.403 3.850 -0.397 - 4TET C79 147 3.420 4.144 -0.151 - 4TET C80 148 3.466 4.277 -0.157 - 4TET C81 149 3.490 4.348 -0.042 - 4TET C82 150 3.470 4.296 0.086 - 4TET C83 151 3.424 4.163 0.096 - 4TET C84 152 3.396 4.092 -0.021 - 4TET C85 153 3.430 4.087 0.224 - 4TET N4 154 3.553 4.004 0.223 - 4TET C86 155 3.308 4.001 0.248 - 4TET C87 156 3.642 3.924 -0.125 - 4TET C88 157 3.734 3.858 -0.045 - 4TET H58 158 3.606 3.543 -0.089 - 4TET H59 159 3.456 3.656 -0.227 - 4TET H60 160 3.263 4.212 -0.358 - 4TET H61 161 3.225 4.287 -0.564 - 4TET H62 162 3.061 4.242 -0.507 - 4TET H63 163 3.100 4.245 -0.676 - 4TET H64 164 3.280 3.835 -0.569 - 4TET H65 165 3.432 3.748 -0.422 - 4TET H66 166 3.491 4.319 -0.254 - 4TET H67 167 3.534 4.447 -0.043 - 4TET H68 168 3.496 4.343 0.181 - 4TET H69 169 3.373 3.986 -0.031 - 4TET H70 170 3.430 4.153 0.310 - 4TET H71 171 3.571 3.954 0.137 - 4TET H72 172 3.313 3.947 0.342 - 4TET H73 173 3.280 3.932 0.168 - 4TET H74 174 3.220 4.064 0.265 - 4TET H75 175 3.654 4.031 -0.138 - 4TET H76 176 3.814 3.913 0.004 - 5CAP C89 177 4.566 2.918 0.835 - 5CAP O9 178 4.505 2.867 0.718 - 5CAP H77 179 4.627 3.008 0.819 - 5CAP H78 180 4.635 2.842 0.872 - 5CAP H79 181 4.490 2.939 0.911 - 6CAP C90 182 3.711 4.228 0.592 - 6CAP C91 183 3.749 4.106 0.508 - 6CAP C92 184 3.727 3.983 0.600 - 6CAP C93 185 3.897 4.112 0.471 - 6CAP O10 186 3.665 4.113 0.397 - 6CAP C94 187 3.662 4.016 0.306 - 6CAP O11 188 3.748 3.931 0.290 - 6CAP H80 189 3.723 4.321 0.538 - 6CAP H81 190 3.767 4.228 0.686 - 6CAP H82 191 3.604 4.229 0.617 - 6CAP H83 192 3.626 3.991 0.644 - 6CAP H84 193 3.802 3.974 0.678 - 6CAP H85 194 3.736 3.891 0.542 - 6CAP H86 195 3.909 4.197 0.401 - 6CAP H87 196 3.970 4.112 0.551 - 6CAP H88 197 3.925 4.022 0.416 - 4.32117 4.32117 4.32117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110200.0 - 197 - 1TET C1 1 4.350 2.649 0.613 - 1TET O1 2 4.459 2.592 0.603 - 1TET C2 3 4.262 2.653 0.493 - 1TET C3 4 4.143 2.728 0.496 - 1TET C4 5 4.050 2.718 0.384 - 1TET C5 6 4.081 2.644 0.266 - 1TET C6 7 3.986 2.634 0.154 - 1TET C7 8 3.926 2.750 0.100 - 1TET C8 9 3.828 2.730 0.003 - 1TET C9 10 3.779 2.601 -0.033 - 1TET O2 11 3.683 2.605 -0.136 - 1TET C10 12 3.597 2.492 -0.150 - 1TET C11 13 3.834 2.485 0.023 - 1TET C12 14 3.936 2.506 0.115 - 1TET C13 15 3.963 2.890 0.131 - 1TET C14 16 4.096 2.929 0.131 - 1TET C15 17 4.127 3.064 0.161 - 1TET C16 18 4.029 3.155 0.185 - 1TET C17 19 3.894 3.119 0.179 - 1TET C18 20 3.864 2.981 0.160 - 1TET C19 21 3.782 3.218 0.177 - 1TET N1 22 3.769 3.296 0.051 - 1TET C20 23 3.788 3.322 0.294 - 1TET C21 24 4.198 2.573 0.268 - 1TET C22 25 4.291 2.578 0.376 - 1TET H1 26 4.116 2.786 0.584 - 1TET H2 27 3.953 2.766 0.397 - 1TET H3 28 3.781 2.815 -0.045 - 1TET H4 29 3.634 2.411 -0.215 - 1TET H5 30 3.505 2.530 -0.195 - 1TET H6 31 3.568 2.442 -0.057 - 1TET H7 32 3.792 2.391 -0.011 - 1TET H8 33 3.983 2.415 0.151 - 1TET H9 34 4.175 2.861 0.105 - 1TET H10 35 4.230 3.097 0.170 - 1TET H11 36 4.060 3.257 0.208 - 1TET H12 37 3.765 2.940 0.144 - 1TET H13 38 3.690 3.160 0.190 - 1TET H14 39 3.813 3.387 0.051 - 1TET H15 40 3.892 3.357 0.300 - 1TET H16 41 3.771 3.265 0.385 - 1TET H17 42 3.717 3.405 0.281 - 1TET H18 43 4.228 2.525 0.176 - 1TET H19 44 4.383 2.520 0.366 - 2TET C23 45 3.711 3.240 -0.063 - 2TET O3 46 3.661 3.128 -0.056 - 2TET C24 47 3.715 3.306 -0.195 - 2TET C25 48 3.772 3.430 -0.211 - 2TET C26 49 3.770 3.500 -0.333 - 2TET C27 50 3.717 3.435 -0.447 - 2TET C28 51 3.715 3.499 -0.580 - 2TET C29 52 3.833 3.548 -0.647 - 2TET C30 53 3.819 3.595 -0.777 - 2TET C31 54 3.696 3.618 -0.840 - 2TET O4 55 3.680 3.688 -0.956 - 2TET C32 56 3.787 3.752 -1.021 - 2TET C33 57 3.580 3.576 -0.777 - 2TET C34 58 3.594 3.518 -0.651 - 2TET C35 59 3.970 3.530 -0.596 - 2TET C36 60 4.012 3.408 -0.543 - 2TET C37 61 4.150 3.388 -0.515 - 2TET C38 62 4.243 3.485 -0.527 - 2TET C39 63 4.208 3.608 -0.591 - 2TET C40 64 4.071 3.624 -0.618 - 2TET C41 65 4.308 3.721 -0.612 - 2TET N2 66 4.286 3.824 -0.514 - 2TET C42 67 4.296 3.770 -0.759 - 2TET C43 68 3.666 3.302 -0.435 - 2TET C44 69 3.662 3.242 -0.312 - 2TET H20 70 3.822 3.477 -0.127 - 2TET H21 71 3.811 3.600 -0.334 - 2TET H22 72 3.904 3.618 -0.840 - 2TET H23 73 3.833 3.828 -0.958 - 2TET H24 74 3.753 3.802 -1.113 - 2TET H25 75 3.873 3.690 -1.051 - 2TET H26 76 3.485 3.583 -0.828 - 2TET H27 77 3.505 3.479 -0.600 - 2TET H28 78 3.945 3.323 -0.536 - 2TET H29 79 4.193 3.295 -0.479 - 2TET H30 80 4.341 3.464 -0.488 - 2TET H31 81 4.042 3.718 -0.663 - 2TET H32 82 4.411 3.685 -0.605 - 2TET H33 83 4.195 3.823 -0.468 - 2TET H34 84 4.373 3.846 -0.774 - 2TET H35 85 4.194 3.810 -0.774 - 2TET H36 86 4.306 3.689 -0.832 - 2TET H37 87 3.624 3.245 -0.518 - 2TET H38 88 3.627 3.140 -0.305 - 3TET C45 89 4.385 3.917 -0.468 - 3TET O5 90 4.491 3.914 -0.528 - 3TET C46 91 4.367 3.986 -0.341 - 3TET C47 92 4.243 3.987 -0.274 - 3TET C48 93 4.229 4.044 -0.147 - 3TET C49 94 4.333 4.129 -0.095 - 3TET C50 95 4.317 4.208 0.034 - 3TET C51 96 4.280 4.147 0.153 - 3TET C52 97 4.264 4.228 0.265 - 3TET C53 98 4.275 4.368 0.262 - 3TET O6 99 4.262 4.442 0.375 - 3TET C54 100 4.316 4.575 0.376 - 3TET C55 101 4.314 4.423 0.139 - 3TET C56 102 4.336 4.342 0.027 - 3TET C57 103 4.272 3.999 0.167 - 3TET C58 104 4.388 3.921 0.129 - 3TET C59 105 4.386 3.780 0.147 - 3TET C60 106 4.274 3.721 0.208 - 3TET C61 107 4.164 3.796 0.252 - 3TET C62 108 4.160 3.935 0.222 - 3TET C63 109 4.052 3.737 0.323 - 3TET N3 110 3.932 3.763 0.239 - 3TET C64 111 4.041 3.797 0.464 - 3TET C65 112 4.452 4.137 -0.166 - 3TET C66 113 4.472 4.060 -0.284 - 3TET H39 114 4.162 3.927 -0.313 - 3TET H40 115 4.129 4.036 -0.104 - 3TET H41 116 4.239 4.184 0.361 - 3TET H42 117 4.336 4.608 0.478 - 3TET H43 118 4.245 4.643 0.328 - 3TET H44 119 4.416 4.576 0.331 - 3TET H45 120 4.326 4.531 0.130 - 3TET H46 121 4.383 4.389 -0.059 - 3TET H47 122 4.476 3.967 0.084 - 3TET H48 123 4.481 3.732 0.124 - 3TET H49 124 4.271 3.614 0.222 - 3TET H50 125 4.078 3.999 0.253 - 3TET H51 126 4.065 3.629 0.336 - 3TET H52 127 3.878 3.847 0.262 - 3TET H53 128 4.043 3.907 0.468 - 3TET H54 129 4.133 3.764 0.511 - 3TET H55 130 3.947 3.764 0.508 - 3TET H56 131 4.538 4.194 -0.132 - 3TET H57 132 4.567 4.064 -0.334 - 4TET C67 133 3.884 3.672 0.147 - 4TET O7 134 3.936 3.566 0.126 - 4TET C68 135 3.769 3.704 0.062 - 4TET C69 136 3.654 3.623 0.051 - 4TET C70 137 3.552 3.659 -0.035 - 4TET C71 138 3.551 3.782 -0.105 - 4TET C72 139 3.451 3.809 -0.201 - 4TET C73 140 3.373 3.929 -0.207 - 4TET C74 141 3.267 3.935 -0.304 - 4TET C75 142 3.241 3.837 -0.395 - 4TET O8 143 3.149 3.858 -0.492 - 4TET C76 144 3.205 3.882 -0.616 - 4TET C77 145 3.313 3.716 -0.383 - 4TET C78 146 3.419 3.704 -0.289 - 4TET C79 147 3.400 4.046 -0.120 - 4TET C80 148 3.426 4.172 -0.170 - 4TET C81 149 3.461 4.277 -0.088 - 4TET C82 150 3.464 4.254 0.053 - 4TET C83 151 3.430 4.132 0.108 - 4TET C84 152 3.407 4.030 0.020 - 4TET C85 153 3.429 4.110 0.258 - 4TET N4 154 3.536 4.021 0.288 - 4TET C86 155 3.294 4.054 0.309 - 4TET C87 156 3.667 3.864 -0.097 - 4TET C88 157 3.770 3.829 -0.010 - 4TET H58 158 3.650 3.529 0.103 - 4TET H59 159 3.472 3.587 -0.048 - 4TET H60 160 3.196 4.018 -0.308 - 4TET H61 161 3.129 3.904 -0.692 - 4TET H62 162 3.266 3.797 -0.645 - 4TET H63 163 3.272 3.969 -0.609 - 4TET H64 164 3.304 3.636 -0.456 - 4TET H65 165 3.476 3.613 -0.285 - 4TET H66 166 3.426 4.184 -0.278 - 4TET H67 167 3.483 4.374 -0.133 - 4TET H68 168 3.506 4.325 0.123 - 4TET H69 169 3.397 3.927 0.053 - 4TET H70 170 3.439 4.201 0.317 - 4TET H71 171 3.539 3.931 0.240 - 4TET H72 172 3.287 3.954 0.267 - 4TET H73 173 3.208 4.111 0.274 - 4TET H74 174 3.287 4.052 0.419 - 4TET H75 175 3.678 3.959 -0.148 - 4TET H76 176 3.850 3.901 0.004 - 5CAP C89 177 4.395 2.696 0.838 - 5CAP O9 178 4.305 2.708 0.728 - 5CAP H77 179 4.491 2.740 0.810 - 5CAP H78 180 4.413 2.593 0.869 - 5CAP H79 181 4.356 2.742 0.929 - 6CAP C90 182 3.813 4.137 0.610 - 6CAP C91 183 3.761 4.219 0.494 - 6CAP C92 184 3.877 4.264 0.395 - 6CAP C93 185 3.705 4.344 0.555 - 6CAP O10 186 3.650 4.172 0.419 - 6CAP C94 187 3.654 4.062 0.343 - 6CAP O11 188 3.747 3.982 0.342 - 6CAP H80 189 3.879 4.055 0.580 - 6CAP H81 190 3.733 4.094 0.672 - 6CAP H82 191 3.876 4.203 0.669 - 6CAP H83 192 3.950 4.313 0.460 - 6CAP H84 193 3.842 4.341 0.325 - 6CAP H85 194 3.935 4.186 0.343 - 6CAP H86 195 3.776 4.397 0.618 - 6CAP H87 196 3.666 4.412 0.478 - 6CAP H88 197 3.620 4.307 0.615 - 4.32766 4.32766 4.32766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110600.0 - 197 - 1TET C1 1 4.401 3.026 0.702 - 1TET O1 2 4.497 2.974 0.759 - 1TET C2 3 4.326 2.946 0.609 - 1TET C3 4 4.198 2.990 0.570 - 1TET C4 5 4.128 2.916 0.477 - 1TET C5 6 4.181 2.796 0.419 - 1TET C6 7 4.097 2.704 0.336 - 1TET C7 8 4.005 2.760 0.243 - 1TET C8 9 3.931 2.674 0.162 - 1TET C9 10 3.931 2.537 0.181 - 1TET O2 11 3.852 2.452 0.111 - 1TET C10 12 3.842 2.472 -0.035 - 1TET C11 13 4.025 2.483 0.274 - 1TET C12 14 4.109 2.566 0.341 - 1TET C13 15 3.995 2.901 0.204 - 1TET C14 16 4.104 2.980 0.182 - 1TET C15 17 4.101 3.105 0.120 - 1TET C16 18 3.975 3.150 0.083 - 1TET C17 19 3.855 3.077 0.104 - 1TET C18 20 3.865 2.949 0.164 - 1TET C19 21 3.720 3.144 0.072 - 1TET N1 22 3.731 3.216 -0.052 - 1TET C20 23 3.670 3.234 0.182 - 1TET C21 24 4.306 2.753 0.456 - 1TET C22 25 4.378 2.834 0.552 - 1TET H1 26 4.150 3.080 0.606 - 1TET H2 27 4.024 2.949 0.470 - 1TET H3 28 3.877 2.705 0.072 - 1TET H4 29 3.824 2.375 -0.081 - 1TET H5 30 3.927 2.517 -0.085 - 1TET H6 31 3.758 2.535 -0.065 - 1TET H7 32 4.037 2.377 0.290 - 1TET H8 33 4.182 2.517 0.405 - 1TET H9 34 4.200 2.933 0.202 - 1TET H10 35 4.183 3.171 0.099 - 1TET H11 36 3.972 3.253 0.048 - 1TET H12 37 3.781 2.880 0.176 - 1TET H13 38 3.642 3.067 0.065 - 1TET H14 39 3.789 3.298 -0.054 - 1TET H15 40 3.646 3.171 0.268 - 1TET H16 41 3.584 3.291 0.146 - 1TET H17 42 3.749 3.307 0.201 - 1TET H18 43 4.359 2.664 0.425 - 1TET H19 44 4.479 2.798 0.572 - 2TET C23 45 3.685 3.171 -0.175 - 2TET O3 46 3.635 3.060 -0.182 - 2TET C24 47 3.703 3.261 -0.297 - 2TET C25 48 3.772 3.386 -0.302 - 2TET C26 49 3.767 3.476 -0.410 - 2TET C27 50 3.686 3.439 -0.522 - 2TET C28 51 3.664 3.527 -0.641 - 2TET C29 52 3.763 3.604 -0.696 - 2TET C30 53 3.731 3.689 -0.803 - 2TET C31 54 3.604 3.700 -0.856 - 2TET O4 55 3.584 3.792 -0.955 - 2TET C32 56 3.454 3.851 -0.965 - 2TET C33 57 3.498 3.628 -0.796 - 2TET C34 58 3.528 3.540 -0.691 - 2TET C35 59 3.907 3.589 -0.663 - 2TET C36 60 3.975 3.466 -0.644 - 2TET C37 61 4.110 3.453 -0.622 - 2TET C38 62 4.193 3.562 -0.618 - 2TET C39 63 4.125 3.688 -0.622 - 2TET C40 64 3.988 3.703 -0.640 - 2TET C41 65 4.225 3.807 -0.618 - 2TET N2 66 4.237 3.848 -0.479 - 2TET C42 67 4.181 3.921 -0.713 - 2TET C43 68 3.622 3.314 -0.523 - 2TET C44 69 3.629 3.228 -0.413 - 2TET H20 70 3.837 3.415 -0.221 - 2TET H21 71 3.814 3.574 -0.402 - 2TET H22 72 3.817 3.742 -0.841 - 2TET H23 73 3.394 3.782 -1.025 - 2TET H24 74 3.455 3.950 -1.011 - 2TET H25 75 3.396 3.868 -0.873 - 2TET H26 76 3.395 3.640 -0.824 - 2TET H27 77 3.444 3.477 -0.661 - 2TET H28 78 3.917 3.375 -0.652 - 2TET H29 79 4.161 3.358 -0.629 - 2TET H30 80 4.300 3.552 -0.607 - 2TET H31 81 3.941 3.801 -0.631 - 2TET H32 82 4.319 3.766 -0.654 - 2TET H33 83 4.157 3.837 -0.415 - 2TET H34 84 4.270 3.982 -0.733 - 2TET H35 85 4.103 3.982 -0.664 - 2TET H36 86 4.148 3.884 -0.809 - 2TET H37 87 3.568 3.281 -0.610 - 2TET H38 88 3.582 3.130 -0.412 - 3TET C45 89 4.338 3.929 -0.420 - 3TET O5 90 4.440 3.955 -0.491 - 3TET C46 91 4.320 3.964 -0.280 - 3TET C47 92 4.205 3.944 -0.197 - 3TET C48 93 4.204 3.990 -0.065 - 3TET C49 94 4.318 4.045 -0.010 - 3TET C50 95 4.315 4.085 0.132 - 3TET C51 96 4.278 3.996 0.235 - 3TET C52 97 4.257 4.049 0.362 - 3TET C53 98 4.275 4.180 0.394 - 3TET O6 99 4.240 4.246 0.509 - 3TET C54 100 4.233 4.152 0.621 - 3TET C55 101 4.326 4.266 0.296 - 3TET C56 102 4.353 4.217 0.165 - 3TET C57 103 4.273 3.849 0.221 - 3TET C58 104 4.379 3.768 0.176 - 3TET C59 105 4.365 3.633 0.177 - 3TET C60 106 4.247 3.566 0.203 - 3TET C61 107 4.135 3.641 0.239 - 3TET C62 108 4.151 3.778 0.252 - 3TET C63 109 4.000 3.582 0.270 - 3TET N3 110 3.906 3.648 0.182 - 3TET C64 111 3.972 3.586 0.419 - 3TET C65 112 4.429 4.061 -0.087 - 3TET C66 113 4.428 4.030 -0.224 - 3TET H39 114 4.115 3.896 -0.232 - 3TET H40 115 4.116 3.973 -0.004 - 3TET H41 116 4.221 3.984 0.442 - 3TET H42 117 4.153 4.079 0.610 - 3TET H43 118 4.208 4.208 0.712 - 3TET H44 119 4.325 4.097 0.637 - 3TET H45 120 4.353 4.369 0.317 - 3TET H46 121 4.405 4.285 0.097 - 3TET H47 122 4.473 3.820 0.157 - 3TET H48 123 4.448 3.568 0.149 - 3TET H49 124 4.248 3.457 0.194 - 3TET H50 125 4.071 3.839 0.293 - 3TET H51 126 4.002 3.474 0.252 - 3TET H52 127 3.860 3.734 0.212 - 3TET H53 128 3.965 3.688 0.457 - 3TET H54 129 4.049 3.535 0.478 - 3TET H55 130 3.879 3.527 0.429 - 3TET H56 131 4.522 4.100 -0.049 - 3TET H57 132 4.512 4.047 -0.289 - 4TET C67 133 3.864 3.591 0.067 - 4TET O7 134 3.905 3.481 0.037 - 4TET C68 135 3.770 3.659 -0.032 - 4TET C69 136 3.662 3.588 -0.092 - 4TET C70 137 3.573 3.649 -0.178 - 4TET C71 138 3.592 3.787 -0.218 - 4TET C72 139 3.505 3.860 -0.306 - 4TET C73 140 3.440 3.987 -0.272 - 4TET C74 141 3.370 4.052 -0.373 - 4TET C75 142 3.341 3.994 -0.497 - 4TET O8 143 3.261 4.052 -0.596 - 4TET C76 144 3.198 4.177 -0.569 - 4TET C77 145 3.398 3.874 -0.527 - 4TET C78 146 3.475 3.804 -0.432 - 4TET C79 147 3.462 4.061 -0.147 - 4TET C80 148 3.481 4.198 -0.152 - 4TET C81 149 3.502 4.266 -0.031 - 4TET C82 150 3.483 4.200 0.095 - 4TET C83 151 3.457 4.063 0.098 - 4TET C84 152 3.442 3.990 -0.025 - 4TET C85 153 3.454 3.991 0.234 - 4TET N4 154 3.581 3.920 0.235 - 4TET C86 155 3.345 3.890 0.260 - 4TET C87 156 3.693 3.853 -0.152 - 4TET C88 157 3.785 3.794 -0.066 - 4TET H58 158 3.661 3.482 -0.071 - 4TET H59 159 3.492 3.598 -0.229 - 4TET H60 160 3.319 4.146 -0.356 - 4TET H61 161 3.137 4.205 -0.655 - 4TET H62 162 3.267 4.262 -0.568 - 4TET H63 163 3.131 4.181 -0.482 - 4TET H64 164 3.375 3.826 -0.622 - 4TET H65 165 3.523 3.709 -0.455 - 4TET H66 166 3.497 4.253 -0.245 - 4TET H67 167 3.514 4.373 -0.032 - 4TET H68 168 3.504 4.260 0.183 - 4TET H69 169 3.429 3.883 -0.009 - 4TET H70 170 3.446 4.068 0.312 - 4TET H71 171 3.585 3.830 0.187 - 4TET H72 172 3.326 3.825 0.174 - 4TET H73 173 3.254 3.943 0.285 - 4TET H74 174 3.369 3.829 0.347 - 4TET H75 175 3.710 3.959 -0.172 - 4TET H76 176 3.862 3.849 -0.013 - 5CAP C89 177 4.407 3.204 0.863 - 5CAP O9 178 4.347 3.147 0.745 - 5CAP H77 179 4.353 3.297 0.884 - 5CAP H78 180 4.513 3.223 0.846 - 5CAP H79 181 4.402 3.141 0.951 - 6CAP C90 182 3.889 4.105 0.479 - 6CAP C91 183 3.826 4.160 0.351 - 6CAP C92 184 3.926 4.163 0.238 - 6CAP C93 185 3.797 4.305 0.383 - 6CAP O10 186 3.699 4.103 0.317 - 6CAP C94 187 3.696 3.970 0.284 - 6CAP O11 188 3.785 3.892 0.286 - 6CAP H80 189 3.939 4.012 0.454 - 6CAP H81 190 3.814 4.090 0.557 - 6CAP H82 191 3.962 4.172 0.526 - 6CAP H83 192 4.019 4.209 0.275 - 6CAP H84 193 3.892 4.223 0.153 - 6CAP H85 194 3.948 4.063 0.199 - 6CAP H86 195 3.889 4.361 0.406 - 6CAP H87 196 3.751 4.353 0.297 - 6CAP H88 197 3.719 4.311 0.460 - 4.31410 4.31410 4.31410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110800.0 - 197 - 1TET C1 1 4.426 2.954 0.683 - 1TET O1 2 4.360 2.998 0.777 - 1TET C2 3 4.353 2.902 0.567 - 1TET C3 4 4.207 2.905 0.555 - 1TET C4 5 4.142 2.834 0.457 - 1TET C5 6 4.213 2.752 0.365 - 1TET C6 7 4.142 2.675 0.263 - 1TET C7 8 4.054 2.736 0.165 - 1TET C8 9 3.976 2.652 0.085 - 1TET C9 10 3.992 2.512 0.088 - 1TET O2 11 3.918 2.444 -0.001 - 1TET C10 12 3.965 2.307 -0.033 - 1TET C11 13 4.090 2.452 0.172 - 1TET C12 14 4.164 2.537 0.261 - 1TET C13 15 4.031 2.885 0.163 - 1TET C14 16 4.129 2.985 0.177 - 1TET C15 17 4.102 3.122 0.182 - 1TET C16 18 3.970 3.163 0.165 - 1TET C17 19 3.871 3.071 0.139 - 1TET C18 20 3.898 2.935 0.144 - 1TET C19 21 3.731 3.122 0.114 - 1TET N1 22 3.708 3.198 -0.003 - 1TET C20 23 3.687 3.197 0.242 - 1TET C21 24 4.354 2.763 0.363 - 1TET C22 25 4.420 2.835 0.468 - 1TET H1 26 4.154 2.956 0.635 - 1TET H2 27 4.035 2.830 0.449 - 1TET H3 28 3.901 2.694 0.020 - 1TET H4 29 3.914 2.276 -0.125 - 1TET H5 30 3.933 2.236 0.044 - 1TET H6 31 4.073 2.309 -0.050 - 1TET H7 32 4.111 2.346 0.173 - 1TET H8 33 4.242 2.503 0.329 - 1TET H9 34 4.230 2.947 0.188 - 1TET H10 35 4.183 3.193 0.195 - 1TET H11 36 3.944 3.268 0.161 - 1TET H12 37 3.815 2.869 0.124 - 1TET H13 38 3.662 3.037 0.099 - 1TET H14 39 3.723 3.299 -0.005 - 1TET H15 40 3.699 3.126 0.325 - 1TET H16 41 3.583 3.226 0.240 - 1TET H17 42 3.747 3.287 0.262 - 1TET H18 43 4.412 2.708 0.290 - 1TET H19 44 4.529 2.832 0.465 - 2TET C23 45 3.675 3.154 -0.129 - 2TET O3 46 3.650 3.034 -0.139 - 2TET C24 47 3.666 3.237 -0.251 - 2TET C25 48 3.720 3.366 -0.242 - 2TET C26 49 3.704 3.457 -0.344 - 2TET C27 50 3.632 3.420 -0.463 - 2TET C28 51 3.614 3.519 -0.576 - 2TET C29 52 3.721 3.592 -0.633 - 2TET C30 53 3.688 3.686 -0.736 - 2TET C31 54 3.555 3.704 -0.780 - 2TET O4 55 3.517 3.792 -0.879 - 2TET C32 56 3.620 3.851 -0.967 - 2TET C33 57 3.452 3.632 -0.727 - 2TET C34 58 3.486 3.537 -0.626 - 2TET C35 59 3.863 3.553 -0.607 - 2TET C36 60 3.900 3.425 -0.610 - 2TET C37 61 4.036 3.391 -0.587 - 2TET C38 62 4.135 3.490 -0.586 - 2TET C39 63 4.098 3.628 -0.587 - 2TET C40 64 3.960 3.654 -0.589 - 2TET C41 65 4.210 3.734 -0.582 - 2TET N2 66 4.202 3.796 -0.452 - 2TET C42 67 4.203 3.833 -0.692 - 2TET C43 68 3.581 3.295 -0.476 - 2TET C44 69 3.596 3.197 -0.370 - 2TET H20 70 3.777 3.394 -0.155 - 2TET H21 71 3.746 3.557 -0.336 - 2TET H22 72 3.770 3.740 -0.784 - 2TET H23 73 3.577 3.908 -1.050 - 2TET H24 74 3.680 3.769 -1.007 - 2TET H25 75 3.679 3.925 -0.913 - 2TET H26 76 3.351 3.644 -0.765 - 2TET H27 77 3.406 3.474 -0.588 - 2TET H28 78 3.834 3.340 -0.624 - 2TET H29 79 4.059 3.286 -0.573 - 2TET H30 80 4.242 3.470 -0.579 - 2TET H31 81 3.930 3.758 -0.583 - 2TET H32 82 4.308 3.686 -0.592 - 2TET H33 83 4.114 3.789 -0.402 - 2TET H34 84 4.109 3.887 -0.681 - 2TET H35 85 4.200 3.781 -0.788 - 2TET H36 86 4.291 3.898 -0.695 - 2TET H37 87 3.542 3.257 -0.570 - 2TET H38 88 3.563 3.094 -0.377 - 3TET C45 89 4.303 3.867 -0.388 - 3TET O5 90 4.406 3.891 -0.449 - 3TET C46 91 4.286 3.925 -0.253 - 3TET C47 92 4.162 3.942 -0.191 - 3TET C48 93 4.154 3.983 -0.055 - 3TET C49 94 4.273 4.024 0.013 - 3TET C50 95 4.260 4.075 0.148 - 3TET C51 96 4.234 3.988 0.254 - 3TET C52 97 4.232 4.039 0.381 - 3TET C53 98 4.243 4.171 0.409 - 3TET O6 99 4.218 4.203 0.541 - 3TET C54 100 4.188 4.345 0.565 - 3TET C55 101 4.282 4.260 0.304 - 3TET C56 102 4.287 4.210 0.175 - 3TET C57 103 4.221 3.840 0.245 - 3TET C58 104 4.336 3.748 0.237 - 3TET C59 105 4.319 3.607 0.233 - 3TET C60 106 4.186 3.557 0.230 - 3TET C61 107 4.076 3.642 0.239 - 3TET C62 108 4.094 3.783 0.246 - 3TET C63 109 3.938 3.588 0.254 - 3TET N3 110 3.839 3.668 0.175 - 3TET C64 111 3.890 3.593 0.393 - 3TET C65 112 4.394 4.027 -0.052 - 3TET C66 113 4.398 3.969 -0.180 - 3TET H39 114 4.070 3.921 -0.246 - 3TET H40 115 4.059 3.978 -0.002 - 3TET H41 116 4.217 3.971 0.464 - 3TET H42 117 4.132 4.388 0.482 - 3TET H43 118 4.280 4.403 0.576 - 3TET H44 119 4.128 4.360 0.655 - 3TET H45 120 4.307 4.362 0.330 - 3TET H46 121 4.311 4.275 0.091 - 3TET H47 122 4.438 3.785 0.223 - 3TET H48 123 4.404 3.538 0.231 - 3TET H49 124 4.175 3.449 0.226 - 3TET H50 125 4.009 3.850 0.256 - 3TET H51 126 3.947 3.483 0.223 - 3TET H52 127 3.830 3.767 0.196 - 3TET H53 128 3.955 3.526 0.451 - 3TET H54 129 3.788 3.560 0.410 - 3TET H55 130 3.901 3.699 0.420 - 3TET H56 131 4.484 4.066 -0.007 - 3TET H57 132 4.495 3.963 -0.227 - 4TET C67 133 3.759 3.608 0.083 - 4TET O7 134 3.750 3.486 0.082 - 4TET C68 135 3.689 3.689 -0.018 - 4TET C69 136 3.568 3.645 -0.068 - 4TET C70 137 3.502 3.724 -0.166 - 4TET C71 138 3.552 3.850 -0.197 - 4TET C72 139 3.495 3.934 -0.305 - 4TET C73 140 3.463 4.072 -0.289 - 4TET C74 141 3.407 4.141 -0.402 - 4TET C75 142 3.392 4.083 -0.528 - 4TET O8 143 3.334 4.153 -0.628 - 4TET C76 144 3.381 4.147 -0.767 - 4TET C77 145 3.429 3.949 -0.537 - 4TET C78 146 3.484 3.880 -0.431 - 4TET C79 147 3.476 4.153 -0.169 - 4TET C80 148 3.508 4.290 -0.163 - 4TET C81 149 3.534 4.362 -0.043 - 4TET C82 150 3.529 4.298 0.077 - 4TET C83 151 3.473 4.166 0.083 - 4TET C84 152 3.452 4.096 -0.040 - 4TET C85 153 3.448 4.095 0.212 - 4TET N4 154 3.553 3.998 0.232 - 4TET C86 155 3.304 4.029 0.215 - 4TET C87 156 3.667 3.893 -0.143 - 4TET C88 157 3.739 3.814 -0.055 - 4TET H58 158 3.523 3.550 -0.047 - 4TET H59 159 3.420 3.679 -0.221 - 4TET H60 160 3.375 4.243 -0.388 - 4TET H61 161 3.432 4.242 -0.787 - 4TET H62 162 3.305 4.141 -0.845 - 4TET H63 163 3.451 4.064 -0.784 - 4TET H64 164 3.407 3.888 -0.623 - 4TET H65 165 3.505 3.776 -0.451 - 4TET H66 166 3.531 4.342 -0.255 - 4TET H67 167 3.572 4.463 -0.050 - 4TET H68 168 3.542 4.353 0.170 - 4TET H69 169 3.412 3.995 -0.045 - 4TET H70 170 3.452 4.172 0.291 - 4TET H71 171 3.526 3.901 0.211 - 4TET H72 172 3.282 4.005 0.320 - 4TET H73 173 3.294 3.937 0.157 - 4TET H74 174 3.227 4.097 0.180 - 4TET H75 175 3.710 3.989 -0.168 - 4TET H76 176 3.834 3.852 -0.020 - 5CAP C89 177 4.625 3.007 0.796 - 5CAP O9 178 4.558 2.940 0.684 - 5CAP H77 179 4.733 2.991 0.810 - 5CAP H78 180 4.581 2.959 0.885 - 5CAP H79 181 4.613 3.116 0.798 - 6CAP C90 182 3.814 4.361 0.386 - 6CAP C91 183 3.835 4.209 0.360 - 6CAP C92 184 3.883 4.137 0.489 - 6CAP C93 185 3.932 4.200 0.241 - 6CAP O10 186 3.702 4.161 0.327 - 6CAP C94 187 3.682 4.029 0.274 - 6CAP O11 188 3.759 3.938 0.274 - 6CAP H80 189 3.751 4.403 0.307 - 6CAP H81 190 3.910 4.412 0.383 - 6CAP H82 191 3.781 4.382 0.488 - 6CAP H83 192 3.971 4.186 0.529 - 6CAP H84 193 3.903 4.031 0.465 - 6CAP H85 194 3.808 4.130 0.568 - 6CAP H86 195 3.966 4.096 0.237 - 6CAP H87 196 3.890 4.235 0.146 - 6CAP H88 197 4.020 4.263 0.256 - 4.32245 4.32245 4.32245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 111000.0 - 197 - 1TET C1 1 4.515 2.852 0.581 - 1TET O1 2 4.490 2.962 0.629 - 1TET C2 3 4.408 2.790 0.501 - 1TET C3 4 4.279 2.837 0.508 - 1TET C4 5 4.184 2.780 0.422 - 1TET C5 6 4.214 2.683 0.327 - 1TET C6 7 4.107 2.626 0.245 - 1TET C7 8 4.011 2.707 0.180 - 1TET C8 9 3.917 2.636 0.097 - 1TET C9 10 3.898 2.502 0.097 - 1TET O2 11 3.792 2.456 0.027 - 1TET C10 12 3.762 2.318 0.029 - 1TET C11 13 3.989 2.428 0.171 - 1TET C12 14 4.093 2.487 0.236 - 1TET C13 15 4.017 2.859 0.166 - 1TET C14 16 4.138 2.933 0.163 - 1TET C15 17 4.137 3.075 0.146 - 1TET C16 18 4.021 3.143 0.141 - 1TET C17 19 3.902 3.071 0.160 - 1TET C18 20 3.895 2.932 0.166 - 1TET C19 21 3.773 3.151 0.164 - 1TET N1 22 3.757 3.220 0.040 - 1TET C20 23 3.769 3.249 0.285 - 1TET C21 24 4.344 2.642 0.308 - 1TET C22 25 4.438 2.691 0.400 - 1TET H1 26 4.238 2.911 0.576 - 1TET H2 27 4.080 2.812 0.427 - 1TET H3 28 3.851 2.695 0.034 - 1TET H4 29 3.753 2.284 0.133 - 1TET H5 30 3.839 2.254 -0.013 - 1TET H6 31 3.680 2.293 -0.039 - 1TET H7 32 3.979 2.319 0.167 - 1TET H8 33 4.169 2.422 0.279 - 1TET H9 34 4.232 2.880 0.151 - 1TET H10 35 4.229 3.130 0.151 - 1TET H11 36 4.015 3.251 0.128 - 1TET H12 37 3.795 2.891 0.183 - 1TET H13 38 3.689 3.083 0.178 - 1TET H14 39 3.794 3.314 0.029 - 1TET H15 40 3.808 3.207 0.378 - 1TET H16 41 3.667 3.286 0.297 - 1TET H17 42 3.835 3.334 0.264 - 1TET H18 43 4.378 2.590 0.219 - 1TET H19 44 4.540 2.662 0.375 - 2TET C23 45 3.676 3.175 -0.067 - 2TET O3 46 3.605 3.076 -0.045 - 2TET C24 47 3.674 3.247 -0.196 - 2TET C25 48 3.747 3.363 -0.209 - 2TET C26 49 3.729 3.455 -0.314 - 2TET C27 50 3.644 3.422 -0.417 - 2TET C28 51 3.619 3.515 -0.533 - 2TET C29 52 3.729 3.569 -0.605 - 2TET C30 53 3.706 3.649 -0.719 - 2TET C31 54 3.572 3.665 -0.765 - 2TET O4 55 3.536 3.742 -0.868 - 2TET C32 56 3.639 3.776 -0.964 - 2TET C33 57 3.463 3.611 -0.689 - 2TET C34 58 3.489 3.534 -0.576 - 2TET C35 59 3.874 3.533 -0.581 - 2TET C36 60 3.924 3.406 -0.574 - 2TET C37 61 4.062 3.376 -0.564 - 2TET C38 62 4.149 3.489 -0.566 - 2TET C39 63 4.101 3.620 -0.584 - 2TET C40 64 3.962 3.643 -0.580 - 2TET C41 65 4.194 3.740 -0.606 - 2TET N2 66 4.198 3.805 -0.473 - 2TET C42 67 4.148 3.822 -0.724 - 2TET C43 68 3.573 3.298 -0.408 - 2TET C44 69 3.585 3.213 -0.297 - 2TET H20 70 3.818 3.389 -0.130 - 2TET H21 71 3.780 3.551 -0.317 - 2TET H22 72 3.781 3.697 -0.780 - 2TET H23 73 3.713 3.847 -0.927 - 2TET H24 74 3.589 3.818 -1.052 - 2TET H25 75 3.696 3.693 -1.008 - 2TET H26 76 3.359 3.629 -0.718 - 2TET H27 77 3.403 3.494 -0.523 - 2TET H28 78 3.854 3.322 -0.574 - 2TET H29 79 4.107 3.277 -0.560 - 2TET H30 80 4.254 3.466 -0.548 - 2TET H31 81 3.929 3.745 -0.563 - 2TET H32 82 4.294 3.702 -0.629 - 2TET H33 83 4.131 3.772 -0.404 - 2TET H34 84 4.125 3.764 -0.813 - 2TET H35 85 4.222 3.900 -0.749 - 2TET H36 86 4.056 3.874 -0.696 - 2TET H37 87 3.510 3.265 -0.490 - 2TET H38 88 3.521 3.125 -0.285 - 3TET C45 89 4.304 3.881 -0.426 - 3TET O5 90 4.404 3.889 -0.493 - 3TET C46 91 4.305 3.931 -0.289 - 3TET C47 92 4.180 3.958 -0.226 - 3TET C48 93 4.181 4.002 -0.092 - 3TET C49 94 4.295 4.046 -0.018 - 3TET C50 95 4.282 4.103 0.114 - 3TET C51 96 4.229 4.035 0.224 - 3TET C52 97 4.199 4.107 0.343 - 3TET C53 98 4.234 4.245 0.349 - 3TET O6 99 4.210 4.311 0.465 - 3TET C54 100 4.268 4.440 0.490 - 3TET C55 101 4.292 4.306 0.242 - 3TET C56 102 4.309 4.245 0.119 - 3TET C57 103 4.197 3.892 0.217 - 3TET C58 104 4.296 3.797 0.176 - 3TET C59 105 4.265 3.658 0.177 - 3TET C60 106 4.135 3.615 0.217 - 3TET C61 107 4.041 3.705 0.260 - 3TET C62 108 4.067 3.842 0.255 - 3TET C63 109 3.905 3.652 0.309 - 3TET N3 110 3.803 3.697 0.221 - 3TET C64 111 3.879 3.696 0.449 - 3TET C65 112 4.419 4.031 -0.090 - 3TET C66 113 4.416 3.979 -0.224 - 3TET H39 114 4.092 3.944 -0.287 - 3TET H40 115 4.090 4.011 -0.033 - 3TET H41 116 4.156 4.057 0.428 - 3TET H42 117 4.374 4.450 0.464 - 3TET H43 118 4.246 4.475 0.591 - 3TET H44 119 4.210 4.503 0.423 - 3TET H45 120 4.314 4.412 0.244 - 3TET H46 121 4.337 4.298 0.029 - 3TET H47 122 4.398 3.821 0.147 - 3TET H48 123 4.344 3.588 0.152 - 3TET H49 124 4.108 3.509 0.219 - 3TET H50 125 3.989 3.909 0.289 - 3TET H51 126 3.915 3.544 0.303 - 3TET H52 127 3.775 3.795 0.217 - 3TET H53 128 3.961 3.660 0.512 - 3TET H54 129 3.789 3.650 0.489 - 3TET H55 130 3.858 3.803 0.465 - 3TET H56 131 4.512 4.063 -0.044 - 3TET H57 132 4.504 3.982 -0.287 - 4TET C67 133 3.772 3.633 0.103 - 4TET O7 134 3.805 3.518 0.078 - 4TET C68 135 3.726 3.714 -0.007 - 4TET C69 136 3.636 3.658 -0.100 - 4TET C70 137 3.580 3.744 -0.196 - 4TET C71 138 3.623 3.878 -0.213 - 4TET C72 139 3.565 3.961 -0.322 - 4TET C73 140 3.533 4.101 -0.310 - 4TET C74 141 3.492 4.163 -0.428 - 4TET C75 142 3.489 4.097 -0.554 - 4TET O8 143 3.437 4.167 -0.660 - 4TET C76 144 3.417 4.097 -0.783 - 4TET C77 145 3.529 3.959 -0.561 - 4TET C78 146 3.560 3.890 -0.447 - 4TET C79 147 3.513 4.175 -0.178 - 4TET C80 148 3.550 4.312 -0.176 - 4TET C81 149 3.535 4.379 -0.054 - 4TET C82 150 3.480 4.319 0.062 - 4TET C83 151 3.450 4.183 0.057 - 4TET C84 152 3.468 4.109 -0.065 - 4TET C85 153 3.412 4.117 0.186 - 4TET N4 154 3.524 4.027 0.209 - 4TET C86 155 3.280 4.034 0.181 - 4TET C87 156 3.721 3.932 -0.129 - 4TET C88 157 3.776 3.849 -0.025 - 4TET H58 158 3.608 3.553 -0.095 - 4TET H59 159 3.507 3.702 -0.263 - 4TET H60 160 3.459 4.266 -0.422 - 4TET H61 161 3.510 4.067 -0.830 - 4TET H62 162 3.362 4.155 -0.858 - 4TET H63 163 3.362 4.003 -0.768 - 4TET H64 164 3.523 3.903 -0.653 - 4TET H65 165 3.581 3.784 -0.453 - 4TET H66 166 3.581 4.366 -0.265 - 4TET H67 167 3.561 4.484 -0.058 - 4TET H68 168 3.476 4.374 0.154 - 4TET H69 169 3.445 4.003 -0.066 - 4TET H70 170 3.401 4.190 0.266 - 4TET H71 171 3.566 3.993 0.123 - 4TET H72 172 3.272 3.970 0.270 - 4TET H73 173 3.275 3.962 0.099 - 4TET H74 174 3.197 4.105 0.184 - 4TET H75 175 3.752 4.035 -0.145 - 4TET H76 176 3.855 3.893 0.035 - 5CAP C89 177 4.729 2.828 0.686 - 5CAP O9 178 4.642 2.798 0.574 - 5CAP H77 179 4.691 2.785 0.779 - 5CAP H78 180 4.737 2.936 0.702 - 5CAP H79 181 4.832 2.801 0.662 - 6CAP C90 182 3.690 4.324 0.547 - 6CAP C91 183 3.728 4.203 0.463 - 6CAP C92 184 3.739 4.083 0.561 - 6CAP C93 185 3.866 4.229 0.391 - 6CAP O10 186 3.622 4.180 0.365 - 6CAP C94 187 3.624 4.062 0.290 - 6CAP O11 188 3.718 3.984 0.287 - 6CAP H80 189 3.674 4.410 0.480 - 6CAP H81 190 3.778 4.349 0.609 - 6CAP H82 191 3.599 4.308 0.604 - 6CAP H83 192 3.775 3.990 0.517 - 6CAP H84 193 3.637 4.055 0.591 - 6CAP H85 194 3.799 4.113 0.647 - 6CAP H86 195 3.899 4.149 0.322 - 6CAP H87 196 3.864 4.316 0.322 - 6CAP H88 197 3.943 4.244 0.465 - 4.31856 4.31856 4.31856 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 111200.0 - 197 - 1TET C1 1 4.490 2.912 0.578 - 1TET O1 2 4.459 2.960 0.687 - 1TET C2 3 4.381 2.851 0.496 - 1TET C3 4 4.247 2.881 0.522 - 1TET C4 5 4.144 2.820 0.446 - 1TET C5 6 4.173 2.718 0.357 - 1TET C6 7 4.060 2.647 0.290 - 1TET C7 8 3.974 2.719 0.211 - 1TET C8 9 3.870 2.649 0.146 - 1TET C9 10 3.847 2.516 0.174 - 1TET O2 11 3.749 2.454 0.100 - 1TET C10 12 3.743 2.311 0.085 - 1TET C11 13 3.936 2.451 0.261 - 1TET C12 14 4.046 2.511 0.312 - 1TET C13 15 3.992 2.861 0.171 - 1TET C14 16 4.116 2.908 0.120 - 1TET C15 17 4.128 3.048 0.078 - 1TET C16 18 4.015 3.128 0.075 - 1TET C17 19 3.890 3.083 0.127 - 1TET C18 20 3.880 2.949 0.172 - 1TET C19 21 3.770 3.166 0.127 - 1TET N1 22 3.766 3.244 -0.000 - 1TET C20 23 3.762 3.269 0.241 - 1TET C21 24 4.303 2.678 0.343 - 1TET C22 25 4.408 2.742 0.411 - 1TET H1 26 4.225 2.958 0.596 - 1TET H2 27 4.042 2.851 0.465 - 1TET H3 28 3.817 2.701 0.067 - 1TET H4 29 3.737 2.252 0.178 - 1TET H5 30 3.828 2.280 0.024 - 1TET H6 31 3.655 2.288 0.025 - 1TET H7 32 3.928 2.344 0.279 - 1TET H8 33 4.118 2.445 0.356 - 1TET H9 34 4.208 2.850 0.128 - 1TET H10 35 4.218 3.092 0.039 - 1TET H11 36 4.017 3.233 0.045 - 1TET H12 37 3.789 2.909 0.213 - 1TET H13 38 3.680 3.105 0.138 - 1TET H14 39 3.794 3.342 0.006 - 1TET H15 40 3.756 3.218 0.338 - 1TET H16 41 3.665 3.319 0.234 - 1TET H17 42 3.840 3.344 0.247 - 1TET H18 43 4.331 2.593 0.282 - 1TET H19 44 4.510 2.708 0.400 - 2TET C23 45 3.716 3.194 -0.118 - 2TET O3 46 3.674 3.078 -0.118 - 2TET C24 47 3.700 3.281 -0.239 - 2TET C25 48 3.763 3.401 -0.249 - 2TET C26 49 3.753 3.486 -0.365 - 2TET C27 50 3.665 3.451 -0.469 - 2TET C28 51 3.654 3.526 -0.595 - 2TET C29 52 3.764 3.558 -0.677 - 2TET C30 53 3.732 3.632 -0.798 - 2TET C31 54 3.594 3.645 -0.848 - 2TET O4 55 3.559 3.699 -0.968 - 2TET C32 56 3.637 3.803 -1.021 - 2TET C33 57 3.494 3.605 -0.760 - 2TET C34 58 3.516 3.550 -0.636 - 2TET C35 59 3.906 3.533 -0.652 - 2TET C36 60 3.948 3.403 -0.611 - 2TET C37 61 4.081 3.384 -0.574 - 2TET C38 62 4.173 3.492 -0.576 - 2TET C39 63 4.137 3.618 -0.620 - 2TET C40 64 4.004 3.634 -0.657 - 2TET C41 65 4.236 3.736 -0.608 - 2TET N2 66 4.225 3.795 -0.480 - 2TET C42 67 4.208 3.844 -0.714 - 2TET C43 68 3.596 3.326 -0.456 - 2TET C44 69 3.609 3.249 -0.343 - 2TET H20 70 3.828 3.443 -0.172 - 2TET H21 71 3.809 3.578 -0.377 - 2TET H22 72 3.814 3.669 -0.860 - 2TET H23 73 3.681 3.875 -0.950 - 2TET H24 74 3.577 3.863 -1.089 - 2TET H25 75 3.713 3.754 -1.081 - 2TET H26 76 3.394 3.605 -0.802 - 2TET H27 77 3.432 3.539 -0.569 - 2TET H28 78 3.876 3.323 -0.606 - 2TET H29 79 4.115 3.286 -0.542 - 2TET H30 80 4.274 3.474 -0.543 - 2TET H31 81 3.971 3.734 -0.684 - 2TET H32 82 4.339 3.703 -0.619 - 2TET H33 83 4.144 3.773 -0.422 - 2TET H34 84 4.292 3.914 -0.725 - 2TET H35 85 4.117 3.902 -0.697 - 2TET H36 86 4.218 3.783 -0.805 - 2TET H37 87 3.536 3.297 -0.541 - 2TET H38 88 3.557 3.154 -0.344 - 3TET C45 89 4.328 3.878 -0.425 - 3TET O5 90 4.426 3.909 -0.496 - 3TET C46 91 4.320 3.942 -0.294 - 3TET C47 92 4.195 3.957 -0.229 - 3TET C48 93 4.184 4.004 -0.100 - 3TET C49 94 4.299 4.053 -0.027 - 3TET C50 95 4.289 4.117 0.102 - 3TET C51 96 4.228 4.048 0.210 - 3TET C52 97 4.186 4.117 0.322 - 3TET C53 98 4.213 4.253 0.333 - 3TET O6 99 4.177 4.303 0.454 - 3TET C54 100 4.244 4.421 0.491 - 3TET C55 101 4.268 4.317 0.224 - 3TET C56 102 4.307 4.255 0.106 - 3TET C57 103 4.224 3.900 0.217 - 3TET C58 104 4.332 3.819 0.181 - 3TET C59 105 4.327 3.678 0.193 - 3TET C60 106 4.213 3.610 0.243 - 3TET C61 107 4.105 3.690 0.279 - 3TET C62 108 4.112 3.834 0.269 - 3TET C63 109 3.976 3.626 0.324 - 3TET N3 110 3.867 3.672 0.242 - 3TET C64 111 3.937 3.662 0.463 - 3TET C65 112 4.418 4.050 -0.091 - 3TET C66 113 4.438 3.992 -0.217 - 3TET H39 114 4.108 3.916 -0.279 - 3TET H40 115 4.084 4.007 -0.059 - 3TET H41 116 4.152 4.061 0.408 - 3TET H42 117 4.349 4.429 0.462 - 3TET H43 118 4.238 4.440 0.599 - 3TET H44 119 4.185 4.510 0.463 - 3TET H45 120 4.285 4.424 0.220 - 3TET H46 121 4.347 4.314 0.023 - 3TET H47 122 4.422 3.859 0.133 - 3TET H48 123 4.414 3.618 0.169 - 3TET H49 124 4.203 3.502 0.247 - 3TET H50 125 4.022 3.886 0.295 - 3TET H51 126 3.975 3.517 0.320 - 3TET H52 127 3.812 3.754 0.265 - 3TET H53 128 4.009 3.643 0.545 - 3TET H54 129 3.850 3.601 0.495 - 3TET H55 130 3.903 3.765 0.473 - 3TET H56 131 4.497 4.099 -0.037 - 3TET H57 132 4.535 3.991 -0.267 - 4TET C67 133 3.837 3.633 0.117 - 4TET O7 134 3.870 3.516 0.078 - 4TET C68 135 3.750 3.716 0.026 - 4TET C69 136 3.662 3.650 -0.055 - 4TET C70 137 3.592 3.712 -0.154 - 4TET C71 138 3.594 3.855 -0.159 - 4TET C72 139 3.520 3.931 -0.264 - 4TET C73 140 3.461 4.064 -0.242 - 4TET C74 141 3.410 4.134 -0.356 - 4TET C75 142 3.416 4.084 -0.488 - 4TET O8 143 3.369 4.169 -0.586 - 4TET C76 144 3.319 4.112 -0.705 - 4TET C77 145 3.465 3.954 -0.508 - 4TET C78 146 3.517 3.880 -0.394 - 4TET C79 147 3.450 4.134 -0.105 - 4TET C80 148 3.483 4.272 -0.099 - 4TET C81 149 3.476 4.338 0.024 - 4TET C82 150 3.442 4.274 0.137 - 4TET C83 151 3.418 4.139 0.136 - 4TET C84 152 3.421 4.066 0.015 - 4TET C85 153 3.389 4.058 0.261 - 4TET N4 154 3.491 3.960 0.291 - 4TET C86 155 3.260 3.980 0.236 - 4TET C87 156 3.683 3.923 -0.078 - 4TET C88 157 3.764 3.852 0.022 - 4TET H58 158 3.653 3.542 -0.044 - 4TET H59 159 3.522 3.673 -0.227 - 4TET H60 160 3.369 4.233 -0.342 - 4TET H61 161 3.306 4.187 -0.783 - 4TET H62 162 3.233 4.050 -0.676 - 4TET H63 163 3.393 4.042 -0.745 - 4TET H64 164 3.472 3.900 -0.603 - 4TET H65 165 3.550 3.779 -0.415 - 4TET H66 166 3.507 4.322 -0.193 - 4TET H67 167 3.504 4.442 0.032 - 4TET H68 168 3.432 4.329 0.231 - 4TET H69 169 3.408 3.959 0.007 - 4TET H70 170 3.381 4.131 0.342 - 4TET H71 171 3.503 3.878 0.231 - 4TET H72 172 3.227 3.925 0.325 - 4TET H73 173 3.270 3.910 0.152 - 4TET H74 174 3.177 4.045 0.210 - 4TET H75 175 3.691 4.031 -0.084 - 4TET H76 176 3.831 3.911 0.084 - 5CAP C89 177 4.725 2.901 0.620 - 5CAP O9 178 4.617 2.890 0.530 - 5CAP H77 179 4.820 2.873 0.573 - 5CAP H78 180 4.708 2.837 0.706 - 5CAP H79 181 4.723 3.005 0.654 - 6CAP C90 182 3.754 4.331 0.435 - 6CAP C91 183 3.766 4.179 0.396 - 6CAP C92 184 3.842 4.107 0.511 - 6CAP C93 185 3.842 4.171 0.262 - 6CAP O10 186 3.631 4.127 0.376 - 6CAP C94 187 3.619 4.000 0.327 - 6CAP O11 188 3.696 3.906 0.347 - 6CAP H80 189 3.698 4.388 0.360 - 6CAP H81 190 3.855 4.372 0.442 - 6CAP H82 191 3.694 4.333 0.526 - 6CAP H83 192 3.783 4.098 0.603 - 6CAP H84 193 3.928 4.169 0.536 - 6CAP H85 194 3.880 4.009 0.484 - 6CAP H86 195 3.902 4.080 0.267 - 6CAP H87 196 3.779 4.160 0.174 - 6CAP H88 197 3.906 4.258 0.247 - 4.30886 4.30886 4.30886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 111400.0 - 197 - 1TET C1 1 4.494 2.896 0.546 - 1TET O1 2 4.480 3.010 0.587 - 1TET C2 3 4.366 2.835 0.483 - 1TET C3 4 4.243 2.903 0.461 - 1TET C4 5 4.141 2.846 0.399 - 1TET C5 6 4.140 2.707 0.366 - 1TET C6 7 4.014 2.646 0.327 - 1TET C7 8 3.943 2.689 0.210 - 1TET C8 9 3.822 2.622 0.182 - 1TET C9 10 3.766 2.516 0.259 - 1TET O2 11 3.660 2.433 0.231 - 1TET C10 12 3.575 2.470 0.124 - 1TET C11 13 3.840 2.493 0.376 - 1TET C12 14 3.963 2.543 0.404 - 1TET C13 15 3.976 2.805 0.129 - 1TET C14 16 4.091 2.802 0.047 - 1TET C15 17 4.136 2.921 -0.017 - 1TET C16 18 4.061 3.043 0.003 - 1TET C17 19 3.944 3.042 0.086 - 1TET C18 20 3.899 2.920 0.144 - 1TET C19 21 3.860 3.161 0.111 - 1TET N1 22 3.827 3.243 -0.009 - 1TET C20 23 3.913 3.253 0.211 - 1TET C21 24 4.258 2.636 0.394 - 1TET C22 25 4.373 2.702 0.446 - 1TET H1 26 4.231 3.003 0.500 - 1TET H2 27 4.054 2.908 0.383 - 1TET H3 28 3.766 2.651 0.094 - 1TET H4 29 3.628 2.457 0.030 - 1TET H5 30 3.539 2.573 0.137 - 1TET H6 31 3.493 2.398 0.122 - 1TET H7 32 3.810 2.403 0.430 - 1TET H8 33 4.012 2.502 0.492 - 1TET H9 34 4.155 2.716 0.032 - 1TET H10 35 4.223 2.924 -0.081 - 1TET H11 36 4.101 3.135 -0.039 - 1TET H12 37 3.815 2.918 0.213 - 1TET H13 38 3.765 3.136 0.160 - 1TET H14 39 3.855 3.340 -0.018 - 1TET H15 40 3.913 3.206 0.310 - 1TET H16 41 3.842 3.336 0.220 - 1TET H17 42 4.015 3.283 0.184 - 1TET H18 43 4.266 2.531 0.366 - 1TET H19 44 4.467 2.649 0.463 - 2TET C23 45 3.738 3.198 -0.111 - 2TET O3 46 3.697 3.080 -0.102 - 2TET C24 47 3.706 3.282 -0.226 - 2TET C25 48 3.771 3.404 -0.247 - 2TET C26 49 3.749 3.476 -0.360 - 2TET C27 50 3.657 3.437 -0.460 - 2TET C28 51 3.634 3.517 -0.585 - 2TET C29 52 3.748 3.579 -0.658 - 2TET C30 53 3.717 3.643 -0.780 - 2TET C31 54 3.590 3.653 -0.840 - 2TET O4 55 3.559 3.720 -0.958 - 2TET C32 56 3.666 3.771 -1.035 - 2TET C33 57 3.479 3.601 -0.772 - 2TET C34 58 3.505 3.531 -0.646 - 2TET C35 59 3.896 3.569 -0.625 - 2TET C36 60 3.951 3.449 -0.588 - 2TET C37 61 4.083 3.447 -0.556 - 2TET C38 62 4.161 3.559 -0.570 - 2TET C39 63 4.115 3.683 -0.614 - 2TET C40 64 3.974 3.686 -0.641 - 2TET C41 65 4.211 3.806 -0.632 - 2TET N2 66 4.211 3.869 -0.507 - 2TET C42 67 4.157 3.898 -0.736 - 2TET C43 68 3.587 3.322 -0.440 - 2TET C44 69 3.615 3.241 -0.329 - 2TET H20 70 3.838 3.452 -0.175 - 2TET H21 71 3.810 3.564 -0.379 - 2TET H22 72 3.801 3.684 -0.836 - 2TET H23 73 3.725 3.844 -0.980 - 2TET H24 74 3.620 3.819 -1.122 - 2TET H25 75 3.728 3.688 -1.071 - 2TET H26 76 3.382 3.622 -0.817 - 2TET H27 77 3.416 3.487 -0.602 - 2TET H28 78 3.898 3.355 -0.579 - 2TET H29 79 4.126 3.351 -0.527 - 2TET H30 80 4.264 3.555 -0.534 - 2TET H31 81 3.929 3.779 -0.670 - 2TET H32 82 4.309 3.774 -0.668 - 2TET H33 83 4.122 3.880 -0.460 - 2TET H34 84 4.104 3.844 -0.814 - 2TET H35 85 4.243 3.948 -0.781 - 2TET H36 86 4.092 3.975 -0.692 - 2TET H37 87 3.526 3.286 -0.523 - 2TET H38 88 3.565 3.145 -0.316 - 3TET C45 89 4.324 3.938 -0.455 - 3TET O5 90 4.427 3.953 -0.523 - 3TET C46 91 4.312 3.981 -0.314 - 3TET C47 92 4.189 3.993 -0.243 - 3TET C48 93 4.183 4.042 -0.114 - 3TET C49 94 4.296 4.080 -0.047 - 3TET C50 95 4.283 4.141 0.089 - 3TET C51 96 4.249 4.067 0.200 - 3TET C52 97 4.231 4.132 0.324 - 3TET C53 98 4.234 4.269 0.338 - 3TET O6 99 4.196 4.319 0.458 - 3TET C54 100 4.129 4.446 0.461 - 3TET C55 101 4.270 4.339 0.222 - 3TET C56 102 4.300 4.283 0.096 - 3TET C57 103 4.240 3.924 0.201 - 3TET C58 104 4.349 3.843 0.149 - 3TET C59 105 4.346 3.706 0.159 - 3TET C60 106 4.236 3.642 0.211 - 3TET C61 107 4.119 3.715 0.247 - 3TET C62 108 4.128 3.858 0.247 - 3TET C63 109 3.997 3.642 0.306 - 3TET N3 110 3.880 3.689 0.235 - 3TET C64 111 3.985 3.680 0.452 - 3TET C65 112 4.423 4.075 -0.117 - 3TET C66 113 4.430 4.024 -0.247 - 3TET H39 114 4.094 3.971 -0.291 - 3TET H40 115 4.088 4.051 -0.061 - 3TET H41 116 4.206 4.071 0.411 - 3TET H42 117 4.201 4.522 0.494 - 3TET H43 118 4.038 4.449 0.523 - 3TET H44 119 4.093 4.463 0.360 - 3TET H45 120 4.276 4.447 0.229 - 3TET H46 121 4.329 4.344 0.011 - 3TET H47 122 4.436 3.897 0.115 - 3TET H48 123 4.426 3.641 0.124 - 3TET H49 124 4.244 3.535 0.217 - 3TET H50 125 4.041 3.917 0.278 - 3TET H51 126 4.016 3.535 0.305 - 3TET H52 127 3.855 3.787 0.251 - 3TET H53 128 4.074 3.641 0.502 - 3TET H54 129 3.907 3.623 0.503 - 3TET H55 130 3.985 3.788 0.470 - 3TET H56 131 4.516 4.106 -0.070 - 3TET H57 132 4.525 4.028 -0.300 - 4TET C67 133 3.850 3.642 0.110 - 4TET O7 134 3.882 3.529 0.083 - 4TET C68 135 3.764 3.709 0.016 - 4TET C69 136 3.668 3.634 -0.056 - 4TET C70 137 3.585 3.702 -0.152 - 4TET C71 138 3.604 3.841 -0.183 - 4TET C72 139 3.528 3.905 -0.290 - 4TET C73 140 3.462 4.031 -0.290 - 4TET C74 141 3.394 4.073 -0.406 - 4TET C75 142 3.379 3.991 -0.517 - 4TET O8 143 3.301 4.041 -0.619 - 4TET C76 144 3.356 4.021 -0.749 - 4TET C77 145 3.448 3.868 -0.521 - 4TET C78 146 3.511 3.825 -0.401 - 4TET C79 147 3.463 4.113 -0.171 - 4TET C80 148 3.478 4.249 -0.189 - 4TET C81 149 3.498 4.334 -0.082 - 4TET C82 150 3.485 4.287 0.049 - 4TET C83 151 3.465 4.151 0.074 - 4TET C84 152 3.445 4.064 -0.036 - 4TET C85 153 3.464 4.100 0.222 - 4TET N4 154 3.577 4.008 0.233 - 4TET C86 155 3.343 4.014 0.253 - 4TET C87 156 3.700 3.910 -0.104 - 4TET C88 157 3.778 3.848 -0.003 - 4TET H58 158 3.648 3.532 -0.026 - 4TET H59 159 3.512 3.637 -0.197 - 4TET H60 160 3.338 4.165 -0.395 - 4TET H61 161 3.317 4.103 -0.809 - 4TET H62 162 3.329 3.923 -0.790 - 4TET H63 163 3.465 4.032 -0.758 - 4TET H64 164 3.449 3.797 -0.605 - 4TET H65 165 3.543 3.721 -0.401 - 4TET H66 166 3.483 4.291 -0.289 - 4TET H67 167 3.518 4.438 -0.104 - 4TET H68 168 3.492 4.363 0.127 - 4TET H69 169 3.427 3.957 -0.021 - 4TET H70 170 3.476 4.184 0.289 - 4TET H71 171 3.587 3.930 0.168 - 4TET H72 172 3.341 3.984 0.358 - 4TET H73 173 3.327 3.926 0.190 - 4TET H74 174 3.256 4.079 0.235 - 4TET H75 175 3.717 4.016 -0.123 - 4TET H76 176 3.856 3.898 0.054 - 5CAP C89 177 4.723 2.881 0.622 - 5CAP O9 178 4.605 2.815 0.559 - 5CAP H77 179 4.737 2.851 0.726 - 5CAP H78 180 4.723 2.989 0.605 - 5CAP H79 181 4.809 2.848 0.563 - 6CAP C90 182 3.699 4.230 0.639 - 6CAP C91 183 3.756 4.119 0.542 - 6CAP C92 184 3.759 3.981 0.611 - 6CAP C93 185 3.898 4.159 0.504 - 6CAP O10 186 3.667 4.115 0.427 - 6CAP C94 187 3.676 4.019 0.327 - 6CAP O11 188 3.769 3.945 0.305 - 6CAP H80 189 3.719 4.328 0.594 - 6CAP H81 190 3.746 4.226 0.737 - 6CAP H82 191 3.590 4.219 0.649 - 6CAP H83 192 3.661 3.963 0.655 - 6CAP H84 193 3.832 3.999 0.691 - 6CAP H85 194 3.792 3.898 0.548 - 6CAP H86 195 3.946 4.084 0.440 - 6CAP H87 196 3.896 4.252 0.446 - 6CAP H88 197 3.965 4.169 0.590 - 4.33027 4.33027 4.33027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 111600.0 - 197 - 1TET C1 1 4.380 2.798 0.640 - 1TET O1 2 4.317 2.818 0.745 - 1TET C2 3 4.308 2.757 0.521 - 1TET C3 4 4.167 2.779 0.519 - 1TET C4 5 4.093 2.748 0.405 - 1TET C5 6 4.158 2.689 0.295 - 1TET C6 7 4.074 2.652 0.176 - 1TET C7 8 3.988 2.746 0.113 - 1TET C8 9 3.904 2.699 0.011 - 1TET C9 10 3.908 2.564 -0.030 - 1TET O2 11 3.821 2.529 -0.129 - 1TET C10 12 3.800 2.392 -0.155 - 1TET C11 13 4.005 2.482 0.022 - 1TET C12 14 4.083 2.524 0.127 - 1TET C13 15 3.977 2.894 0.142 - 1TET C14 16 4.100 2.966 0.163 - 1TET C15 17 4.093 3.109 0.174 - 1TET C16 18 3.971 3.172 0.176 - 1TET C17 19 3.851 3.096 0.161 - 1TET C18 20 3.855 2.961 0.145 - 1TET C19 21 3.716 3.171 0.171 - 1TET N1 22 3.702 3.258 0.060 - 1TET C20 23 3.696 3.249 0.290 - 1TET C21 24 4.291 2.664 0.303 - 1TET C22 25 4.368 2.696 0.411 - 1TET H1 26 4.121 2.823 0.606 - 1TET H2 27 3.985 2.759 0.400 - 1TET H3 28 3.833 2.768 -0.034 - 1TET H4 29 3.900 2.362 -0.192 - 1TET H5 30 3.724 2.377 -0.231 - 1TET H6 31 3.773 2.344 -0.060 - 1TET H7 32 4.012 2.378 -0.008 - 1TET H8 33 4.151 2.457 0.179 - 1TET H9 34 4.197 2.917 0.167 - 1TET H10 35 4.189 3.160 0.169 - 1TET H11 36 3.968 3.280 0.188 - 1TET H12 37 3.764 2.902 0.142 - 1TET H13 38 3.633 3.100 0.170 - 1TET H14 39 3.750 3.348 0.061 - 1TET H15 40 3.771 3.328 0.296 - 1TET H16 41 3.697 3.185 0.379 - 1TET H17 42 3.595 3.293 0.289 - 1TET H18 43 4.337 2.617 0.216 - 1TET H19 44 4.475 2.680 0.419 - 2TET C23 45 3.648 3.219 -0.060 - 2TET O3 46 3.595 3.108 -0.070 - 2TET C24 47 3.662 3.299 -0.187 - 2TET C25 48 3.750 3.410 -0.202 - 2TET C26 49 3.760 3.479 -0.323 - 2TET C27 50 3.679 3.447 -0.430 - 2TET C28 51 3.694 3.520 -0.558 - 2TET C29 52 3.814 3.555 -0.624 - 2TET C30 53 3.814 3.643 -0.734 - 2TET C31 54 3.690 3.696 -0.791 - 2TET O4 55 3.671 3.776 -0.901 - 2TET C32 56 3.780 3.789 -0.996 - 2TET C33 57 3.570 3.647 -0.728 - 2TET C34 58 3.571 3.566 -0.615 - 2TET C35 59 3.949 3.507 -0.580 - 2TET C36 60 3.967 3.368 -0.546 - 2TET C37 61 4.097 3.329 -0.503 - 2TET C38 62 4.207 3.412 -0.509 - 2TET C39 63 4.193 3.545 -0.557 - 2TET C40 64 4.062 3.587 -0.583 - 2TET C41 65 4.311 3.642 -0.577 - 2TET N2 66 4.296 3.743 -0.471 - 2TET C42 67 4.307 3.701 -0.713 - 2TET C43 68 3.593 3.338 -0.422 - 2TET C44 69 3.590 3.268 -0.304 - 2TET H20 70 3.804 3.446 -0.115 - 2TET H21 71 3.824 3.568 -0.323 - 2TET H22 72 3.901 3.660 -0.797 - 2TET H23 73 3.747 3.849 -1.082 - 2TET H24 74 3.808 3.691 -1.034 - 2TET H25 75 3.862 3.842 -0.947 - 2TET H26 76 3.476 3.678 -0.775 - 2TET H27 77 3.480 3.543 -0.563 - 2TET H28 78 3.881 3.303 -0.560 - 2TET H29 79 4.119 3.224 -0.487 - 2TET H30 80 4.305 3.369 -0.496 - 2TET H31 81 4.058 3.695 -0.598 - 2TET H32 82 4.409 3.595 -0.565 - 2TET H33 83 4.208 3.741 -0.419 - 2TET H34 84 4.317 3.629 -0.795 - 2TET H35 85 4.382 3.779 -0.732 - 2TET H36 86 4.215 3.758 -0.729 - 2TET H37 87 3.546 3.297 -0.510 - 2TET H38 88 3.524 3.182 -0.294 - 3TET C45 89 4.394 3.827 -0.423 - 3TET O5 90 4.508 3.817 -0.473 - 3TET C46 91 4.367 3.899 -0.297 - 3TET C47 92 4.240 3.916 -0.238 - 3TET C48 93 4.226 3.990 -0.116 - 3TET C49 94 4.331 4.050 -0.050 - 3TET C50 95 4.299 4.141 0.061 - 3TET C51 96 4.239 4.085 0.175 - 3TET C52 97 4.210 4.167 0.281 - 3TET C53 98 4.229 4.306 0.270 - 3TET O6 99 4.184 4.385 0.376 - 3TET C54 100 4.267 4.496 0.405 - 3TET C55 101 4.284 4.362 0.153 - 3TET C56 102 4.317 4.279 0.049 - 3TET C57 103 4.233 3.941 0.201 - 3TET C58 104 4.352 3.866 0.214 - 3TET C59 105 4.350 3.737 0.249 - 3TET C60 106 4.234 3.670 0.278 - 3TET C61 107 4.108 3.734 0.260 - 3TET C62 108 4.116 3.873 0.226 - 3TET C63 109 3.986 3.663 0.304 - 3TET N3 110 3.873 3.715 0.217 - 3TET C64 111 3.962 3.695 0.455 - 3TET C65 112 4.458 4.041 -0.110 - 3TET C66 113 4.475 3.969 -0.233 - 3TET H39 114 4.152 3.882 -0.291 - 3TET H40 115 4.128 4.011 -0.074 - 3TET H41 116 4.169 4.129 0.374 - 3TET H42 117 4.372 4.474 0.385 - 3TET H43 118 4.252 4.516 0.510 - 3TET H44 119 4.237 4.587 0.351 - 3TET H45 120 4.310 4.468 0.146 - 3TET H46 121 4.365 4.322 -0.039 - 3TET H47 122 4.450 3.912 0.201 - 3TET H48 123 4.450 3.695 0.258 - 3TET H49 124 4.249 3.572 0.322 - 3TET H50 125 4.024 3.932 0.223 - 3TET H51 126 3.999 3.555 0.289 - 3TET H52 127 3.846 3.812 0.217 - 3TET H53 128 4.043 3.652 0.515 - 3TET H54 129 3.866 3.652 0.482 - 3TET H55 130 3.962 3.802 0.478 - 3TET H56 131 4.541 4.099 -0.071 - 3TET H57 132 4.574 3.952 -0.276 - 4TET C67 133 3.802 3.632 0.127 - 4TET O7 134 3.810 3.507 0.131 - 4TET C68 135 3.707 3.688 0.032 - 4TET C69 136 3.594 3.621 -0.011 - 4TET C70 137 3.519 3.675 -0.116 - 4TET C71 138 3.547 3.796 -0.175 - 4TET C72 139 3.456 3.859 -0.275 - 4TET C73 140 3.407 3.992 -0.271 - 4TET C74 141 3.323 4.029 -0.379 - 4TET C75 142 3.284 3.943 -0.484 - 4TET O8 143 3.200 3.979 -0.585 - 4TET C76 144 3.162 4.114 -0.597 - 4TET C77 145 3.331 3.814 -0.486 - 4TET C78 146 3.416 3.773 -0.387 - 4TET C79 147 3.432 4.094 -0.167 - 4TET C80 148 3.458 4.225 -0.209 - 4TET C81 149 3.480 4.333 -0.122 - 4TET C82 150 3.474 4.310 0.013 - 4TET C83 151 3.453 4.177 0.056 - 4TET C84 152 3.437 4.069 -0.033 - 4TET C85 153 3.450 4.145 0.201 - 4TET N4 154 3.554 4.046 0.225 - 4TET C86 155 3.316 4.100 0.254 - 4TET C87 156 3.659 3.863 -0.129 - 4TET C88 157 3.740 3.807 -0.036 - 4TET H58 158 3.556 3.532 0.038 - 4TET H59 159 3.429 3.618 -0.137 - 4TET H60 160 3.281 4.129 -0.384 - 4TET H61 161 3.101 4.146 -0.512 - 4TET H62 162 3.104 4.125 -0.690 - 4TET H63 163 3.250 4.179 -0.609 - 4TET H64 164 3.295 3.742 -0.558 - 4TET H65 165 3.449 3.669 -0.379 - 4TET H66 166 3.463 4.249 -0.315 - 4TET H67 167 3.504 4.429 -0.167 - 4TET H68 168 3.505 4.388 0.081 - 4TET H69 169 3.423 3.965 -0.004 - 4TET H70 170 3.479 4.236 0.256 - 4TET H71 171 3.582 3.995 0.142 - 4TET H72 172 3.315 4.065 0.358 - 4TET H73 173 3.282 4.011 0.201 - 4TET H74 174 3.246 4.185 0.249 - 4TET H75 175 3.683 3.962 -0.165 - 4TET H76 176 3.830 3.856 0.002 - 5CAP C89 177 4.591 2.808 0.737 - 5CAP O9 178 4.516 2.803 0.618 - 5CAP H77 179 4.574 2.720 0.799 - 5CAP H78 180 4.558 2.897 0.792 - 5CAP H79 181 4.698 2.812 0.718 - 6CAP C90 182 3.710 4.354 0.545 - 6CAP C91 183 3.759 4.229 0.475 - 6CAP C92 184 3.802 4.132 0.588 - 6CAP C93 185 3.874 4.265 0.383 - 6CAP O10 186 3.646 4.169 0.399 - 6CAP C94 187 3.655 4.069 0.307 - 6CAP O11 188 3.750 3.998 0.288 - 6CAP H80 189 3.787 4.404 0.606 - 6CAP H81 190 3.623 4.325 0.604 - 6CAP H82 191 3.668 4.422 0.472 - 6CAP H83 192 3.867 4.184 0.659 - 6CAP H84 193 3.858 4.049 0.544 - 6CAP H85 194 3.712 4.108 0.644 - 6CAP H86 195 3.932 4.176 0.358 - 6CAP H87 196 3.834 4.317 0.295 - 6CAP H88 197 3.941 4.335 0.434 - 4.31283 4.31283 4.31283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 111800.0 - 197 - 1TET C1 1 3.939 2.483 -0.066 - 1TET O1 2 3.996 2.369 -0.066 - 1TET C2 3 3.999 2.598 0.011 - 1TET C3 4 4.130 2.596 0.063 - 1TET C4 5 4.185 2.711 0.120 - 1TET C5 6 4.109 2.835 0.120 - 1TET C6 7 4.168 2.960 0.167 - 1TET C7 8 4.100 3.053 0.249 - 1TET C8 9 4.172 3.164 0.300 - 1TET C9 10 4.300 3.196 0.243 - 1TET O2 11 4.364 3.304 0.296 - 1TET C10 12 4.509 3.327 0.267 - 1TET C11 13 4.358 3.104 0.152 - 1TET C12 14 4.301 2.986 0.124 - 1TET C13 15 3.965 3.035 0.299 - 1TET C14 16 3.923 2.925 0.380 - 1TET C15 17 3.793 2.921 0.429 - 1TET C16 18 3.704 3.018 0.382 - 1TET C17 19 3.744 3.130 0.312 - 1TET C18 20 3.872 3.130 0.266 - 1TET C19 21 3.639 3.232 0.281 - 1TET N1 22 3.646 3.279 0.141 - 1TET C20 23 3.661 3.352 0.374 - 1TET C21 24 3.980 2.838 0.063 - 1TET C22 25 3.928 2.719 0.011 - 1TET H1 26 4.190 2.506 0.063 - 1TET H2 27 4.287 2.700 0.155 - 1TET H3 28 4.119 3.237 0.361 - 1TET H4 29 4.572 3.243 0.297 - 1TET H5 30 4.539 3.422 0.314 - 1TET H6 31 4.521 3.346 0.161 - 1TET H7 32 4.456 3.127 0.111 - 1TET H8 33 4.361 2.921 0.060 - 1TET H9 34 3.998 2.861 0.425 - 1TET H10 35 3.748 2.846 0.493 - 1TET H11 36 3.606 2.994 0.421 - 1TET H12 37 3.903 3.212 0.203 - 1TET H13 38 3.542 3.185 0.302 - 1TET H14 39 3.724 3.336 0.111 - 1TET H15 40 3.600 3.436 0.340 - 1TET H16 41 3.767 3.374 0.371 - 1TET H17 42 3.636 3.330 0.479 - 1TET H18 43 3.923 2.930 0.050 - 1TET H19 44 3.826 2.718 -0.023 - 2TET C23 45 3.556 3.245 0.044 - 2TET O3 46 3.467 3.163 0.069 - 2TET C24 47 3.560 3.312 -0.093 - 2TET C25 48 3.676 3.389 -0.132 - 2TET C26 49 3.674 3.456 -0.256 - 2TET C27 50 3.574 3.424 -0.351 - 2TET C28 51 3.583 3.485 -0.481 - 2TET C29 52 3.695 3.484 -0.558 - 2TET C30 53 3.691 3.549 -0.685 - 2TET C31 54 3.577 3.617 -0.732 - 2TET O4 55 3.560 3.670 -0.856 - 2TET C32 56 3.677 3.670 -0.931 - 2TET C33 57 3.463 3.619 -0.653 - 2TET C34 58 3.473 3.555 -0.524 - 2TET C35 59 3.818 3.411 -0.518 - 2TET C36 60 3.826 3.274 -0.483 - 2TET C37 61 3.948 3.221 -0.448 - 2TET C38 62 4.068 3.291 -0.456 - 2TET C39 63 4.071 3.425 -0.499 - 2TET C40 64 3.939 3.486 -0.522 - 2TET C41 65 4.191 3.508 -0.535 - 2TET N2 66 4.193 3.623 -0.442 - 2TET C42 67 4.187 3.556 -0.681 - 2TET C43 68 3.473 3.332 -0.320 - 2TET C44 69 3.464 3.276 -0.195 - 2TET H20 70 3.751 3.408 -0.055 - 2TET H21 71 3.760 3.519 -0.277 - 2TET H22 72 3.782 3.546 -0.746 - 2TET H23 73 3.717 3.568 -0.942 - 2TET H24 74 3.759 3.732 -0.892 - 2TET H25 75 3.651 3.702 -1.032 - 2TET H26 76 3.374 3.673 -0.686 - 2TET H27 77 3.385 3.556 -0.461 - 2TET H28 78 3.739 3.209 -0.481 - 2TET H29 79 3.945 3.116 -0.419 - 2TET H30 80 4.159 3.238 -0.428 - 2TET H31 81 3.938 3.590 -0.554 - 2TET H32 82 4.281 3.446 -0.525 - 2TET H33 83 4.115 3.633 -0.378 - 2TET H34 84 4.154 3.473 -0.746 - 2TET H35 85 4.284 3.595 -0.714 - 2TET H36 86 4.117 3.639 -0.690 - 2TET H37 87 3.398 3.305 -0.394 - 2TET H38 88 3.382 3.208 -0.177 - 3TET C45 89 4.315 3.693 -0.421 - 3TET O5 90 4.408 3.661 -0.495 - 3TET C46 91 4.345 3.780 -0.302 - 3TET C47 92 4.461 3.861 -0.282 - 3TET C48 93 4.471 3.946 -0.171 - 3TET C49 94 4.368 3.955 -0.078 - 3TET C50 95 4.388 4.040 0.042 - 3TET C51 96 4.357 3.984 0.168 - 3TET C52 97 4.364 4.064 0.282 - 3TET C53 98 4.419 4.193 0.277 - 3TET O6 99 4.424 4.258 0.399 - 3TET C54 100 4.501 4.387 0.412 - 3TET C55 101 4.452 4.247 0.149 - 3TET C56 102 4.438 4.173 0.036 - 3TET C57 103 4.318 3.841 0.177 - 3TET C58 104 4.393 3.741 0.117 - 3TET C59 105 4.344 3.609 0.121 - 3TET C60 106 4.233 3.573 0.189 - 3TET C61 107 4.168 3.669 0.270 - 3TET C62 108 4.211 3.802 0.258 - 3TET C63 109 4.045 3.630 0.345 - 3TET N3 110 3.927 3.693 0.274 - 3TET C64 111 4.050 3.667 0.494 - 3TET C65 112 4.250 3.883 -0.103 - 3TET C66 113 4.240 3.801 -0.211 - 3TET H39 114 4.549 3.856 -0.346 - 3TET H40 115 4.564 3.998 -0.150 - 3TET H41 116 4.348 4.023 0.381 - 3TET H42 117 4.449 4.476 0.375 - 3TET H43 118 4.595 4.372 0.358 - 3TET H44 119 4.523 4.400 0.519 - 3TET H45 120 4.496 4.345 0.132 - 3TET H46 121 4.476 4.218 -0.055 - 3TET H47 122 4.483 3.770 0.063 - 3TET H48 123 4.401 3.536 0.062 - 3TET H49 124 4.194 3.472 0.192 - 3TET H50 125 4.167 3.888 0.309 - 3TET H51 126 4.043 3.521 0.337 - 3TET H52 127 3.892 3.783 0.307 - 3TET H53 128 4.126 3.611 0.551 - 3TET H54 129 3.951 3.647 0.535 - 3TET H55 130 4.072 3.773 0.512 - 3TET H56 131 4.162 3.888 -0.039 - 3TET H57 132 4.148 3.746 -0.226 - 4TET C67 133 3.847 3.634 0.175 - 4TET O7 134 3.863 3.516 0.154 - 4TET C68 135 3.750 3.710 0.095 - 4TET C69 136 3.611 3.672 0.087 - 4TET C70 137 3.524 3.743 -0.004 - 4TET C71 138 3.570 3.858 -0.077 - 4TET C72 139 3.484 3.920 -0.173 - 4TET C73 140 3.438 4.054 -0.161 - 4TET C74 141 3.350 4.108 -0.257 - 4TET C75 142 3.302 4.032 -0.361 - 4TET O8 143 3.213 4.099 -0.444 - 4TET C76 144 3.180 4.037 -0.571 - 4TET C77 145 3.349 3.900 -0.371 - 4TET C78 146 3.433 3.840 -0.280 - 4TET C79 147 3.487 4.148 -0.065 - 4TET C80 148 3.519 4.279 -0.109 - 4TET C81 149 3.558 4.373 -0.012 - 4TET C82 150 3.557 4.338 0.124 - 4TET C83 151 3.512 4.214 0.172 - 4TET C84 152 3.478 4.113 0.072 - 4TET C85 153 3.516 4.182 0.322 - 4TET N4 154 3.597 4.068 0.332 - 4TET C86 155 3.380 4.159 0.388 - 4TET C87 156 3.703 3.900 -0.046 - 4TET C88 157 3.789 3.821 0.028 - 4TET H58 158 3.577 3.590 0.148 - 4TET H59 159 3.430 3.695 -0.030 - 4TET H60 160 3.322 4.213 -0.255 - 4TET H61 161 3.145 3.935 -0.555 - 4TET H62 162 3.267 4.037 -0.636 - 4TET H63 163 3.101 4.096 -0.618 - 4TET H64 164 3.318 3.833 -0.451 - 4TET H65 165 3.452 3.733 -0.285 - 4TET H66 166 3.521 4.306 -0.214 - 4TET H67 167 3.600 4.469 -0.040 - 4TET H68 168 3.591 4.417 0.189 - 4TET H69 169 3.454 4.012 0.104 - 4TET H70 170 3.557 4.267 0.378 - 4TET H71 171 3.555 3.976 0.311 - 4TET H72 172 3.306 4.237 0.364 - 4TET H73 173 3.384 4.133 0.494 - 4TET H74 174 3.335 4.070 0.341 - 4TET H75 175 3.750 3.986 -0.094 - 4TET H76 176 3.893 3.847 0.045 - 5CAP C89 177 3.771 2.396 -0.208 - 5CAP O9 178 3.826 2.505 -0.133 - 5CAP H77 179 3.837 2.366 -0.290 - 5CAP H78 180 3.678 2.426 -0.257 - 5CAP H79 181 3.757 2.310 -0.141 - 6CAP C90 182 4.033 4.155 0.396 - 6CAP C91 183 3.934 4.204 0.291 - 6CAP C92 184 3.960 4.131 0.156 - 6CAP C93 185 3.950 4.354 0.273 - 6CAP O10 186 3.799 4.190 0.343 - 6CAP C94 187 3.740 4.070 0.345 - 6CAP O11 188 3.787 3.956 0.339 - 6CAP H80 189 4.038 4.046 0.408 - 6CAP H81 190 4.003 4.191 0.494 - 6CAP H82 191 4.134 4.185 0.367 - 6CAP H83 192 3.877 4.139 0.085 - 6CAP H84 193 3.980 4.023 0.170 - 6CAP H85 194 4.044 4.171 0.097 - 6CAP H86 195 3.934 4.411 0.366 - 6CAP H87 196 4.050 4.374 0.232 - 6CAP H88 197 3.878 4.398 0.205 - 4.32404 4.32404 4.32404 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112000.0 - 197 - 1TET C1 1 4.119 2.622 -0.198 - 1TET O1 2 4.215 2.580 -0.262 - 1TET C2 3 4.137 2.726 -0.096 - 1TET C3 4 4.248 2.714 -0.012 - 1TET C4 5 4.270 2.809 0.088 - 1TET C5 6 4.180 2.914 0.117 - 1TET C6 7 4.202 3.017 0.216 - 1TET C7 8 4.103 3.076 0.309 - 1TET C8 9 4.148 3.166 0.403 - 1TET C9 10 4.283 3.204 0.413 - 1TET O2 11 4.306 3.297 0.509 - 1TET C10 12 4.446 3.334 0.533 - 1TET C11 13 4.374 3.148 0.325 - 1TET C12 14 4.335 3.054 0.226 - 1TET C13 15 3.957 3.044 0.303 - 1TET C14 16 3.904 2.912 0.298 - 1TET C15 17 3.768 2.887 0.306 - 1TET C16 18 3.678 2.997 0.307 - 1TET C17 19 3.729 3.127 0.301 - 1TET C18 20 3.867 3.150 0.307 - 1TET C19 21 3.625 3.230 0.283 - 1TET N1 22 3.635 3.272 0.141 - 1TET C20 23 3.635 3.356 0.368 - 1TET C21 24 4.068 2.920 0.032 - 1TET C22 25 4.047 2.827 -0.072 - 1TET H1 26 4.312 2.627 -0.026 - 1TET H2 27 4.352 2.790 0.156 - 1TET H3 28 4.076 3.217 0.466 - 1TET H4 29 4.495 3.386 0.449 - 1TET H5 30 4.511 3.250 0.560 - 1TET H6 31 4.449 3.410 0.612 - 1TET H7 32 4.480 3.169 0.332 - 1TET H8 33 4.410 3.018 0.157 - 1TET H9 34 3.968 2.826 0.298 - 1TET H10 35 3.730 2.786 0.312 - 1TET H11 36 3.571 2.977 0.305 - 1TET H12 37 3.904 3.251 0.314 - 1TET H13 38 3.529 3.183 0.308 - 1TET H14 39 3.712 3.334 0.116 - 1TET H15 40 3.735 3.400 0.359 - 1TET H16 41 3.621 3.322 0.470 - 1TET H17 42 3.555 3.427 0.346 - 1TET H18 43 3.990 2.993 0.053 - 1TET H19 44 3.964 2.832 -0.141 - 2TET C23 45 3.528 3.268 0.047 - 2TET O3 46 3.435 3.201 0.078 - 2TET C24 47 3.532 3.325 -0.089 - 2TET C25 48 3.645 3.382 -0.140 - 2TET C26 49 3.654 3.437 -0.270 - 2TET C27 50 3.541 3.431 -0.354 - 2TET C28 51 3.550 3.494 -0.490 - 2TET C29 52 3.658 3.485 -0.583 - 2TET C30 53 3.645 3.555 -0.702 - 2TET C31 54 3.527 3.619 -0.745 - 2TET O4 55 3.534 3.684 -0.869 - 2TET C32 56 3.419 3.758 -0.910 - 2TET C33 57 3.420 3.621 -0.651 - 2TET C34 58 3.429 3.566 -0.527 - 2TET C35 59 3.787 3.420 -0.551 - 2TET C36 60 3.792 3.279 -0.521 - 2TET C37 61 3.920 3.215 -0.499 - 2TET C38 62 4.039 3.295 -0.516 - 2TET C39 63 4.034 3.423 -0.559 - 2TET C40 64 3.910 3.489 -0.570 - 2TET C41 65 4.160 3.497 -0.574 - 2TET N2 66 4.167 3.607 -0.478 - 2TET C42 67 4.166 3.547 -0.716 - 2TET C43 68 3.419 3.374 -0.306 - 2TET C44 69 3.415 3.321 -0.177 - 2TET H20 70 3.739 3.388 -0.084 - 2TET H21 71 3.743 3.485 -0.307 - 2TET H22 72 3.729 3.550 -0.771 - 2TET H23 73 3.423 3.854 -0.857 - 2TET H24 74 3.325 3.703 -0.897 - 2TET H25 75 3.433 3.781 -1.015 - 2TET H26 76 3.330 3.679 -0.676 - 2TET H27 77 3.343 3.581 -0.461 - 2TET H28 78 3.700 3.221 -0.514 - 2TET H29 79 3.934 3.109 -0.476 - 2TET H30 80 4.130 3.241 -0.489 - 2TET H31 81 3.903 3.595 -0.594 - 2TET H32 82 4.244 3.428 -0.556 - 2TET H33 83 4.082 3.651 -0.444 - 2TET H34 84 4.140 3.470 -0.789 - 2TET H35 85 4.265 3.585 -0.747 - 2TET H36 86 4.098 3.633 -0.718 - 2TET H37 87 3.326 3.365 -0.363 - 2TET H38 88 3.317 3.293 -0.140 - 3TET C45 89 4.286 3.665 -0.439 - 3TET O5 90 4.389 3.614 -0.487 - 3TET C46 91 4.289 3.755 -0.322 - 3TET C47 92 4.404 3.836 -0.313 - 3TET C48 93 4.436 3.916 -0.201 - 3TET C49 94 4.334 3.931 -0.102 - 3TET C50 95 4.346 4.024 0.015 - 3TET C51 96 4.332 3.978 0.141 - 3TET C52 97 4.345 4.068 0.249 - 3TET C53 98 4.365 4.203 0.228 - 3TET O6 99 4.382 4.294 0.326 - 3TET C54 100 4.411 4.248 0.461 - 3TET C55 101 4.388 4.248 0.096 - 3TET C56 102 4.362 4.161 -0.009 - 3TET C57 103 4.315 3.836 0.171 - 3TET C58 104 4.411 3.742 0.145 - 3TET C59 105 4.398 3.605 0.183 - 3TET C60 106 4.276 3.559 0.235 - 3TET C61 107 4.169 3.650 0.246 - 3TET C62 108 4.191 3.788 0.216 - 3TET C63 109 4.030 3.602 0.292 - 3TET N3 110 3.929 3.675 0.216 - 3TET C64 111 4.005 3.644 0.442 - 3TET C65 112 4.212 3.869 -0.126 - 3TET C66 113 4.181 3.783 -0.233 - 3TET H39 114 4.473 3.832 -0.397 - 3TET H40 115 4.526 3.976 -0.209 - 3TET H41 116 4.335 4.028 0.349 - 3TET H42 117 4.402 4.327 0.535 - 3TET H43 118 4.514 4.210 0.465 - 3TET H44 119 4.342 4.173 0.501 - 3TET H45 120 4.425 4.349 0.080 - 3TET H46 121 4.361 4.202 -0.110 - 3TET H47 122 4.508 3.768 0.103 - 3TET H48 123 4.483 3.540 0.165 - 3TET H49 124 4.264 3.454 0.257 - 3TET H50 125 4.119 3.866 0.231 - 3TET H51 126 4.019 3.494 0.287 - 3TET H52 127 3.902 3.767 0.253 - 3TET H53 128 4.081 3.600 0.507 - 3TET H54 129 3.907 3.611 0.477 - 3TET H55 130 4.017 3.753 0.441 - 3TET H56 131 4.125 3.887 -0.063 - 3TET H57 132 4.079 3.748 -0.253 - 4TET C67 133 3.835 3.620 0.126 - 4TET O7 134 3.836 3.500 0.118 - 4TET C68 135 3.758 3.702 0.036 - 4TET C69 136 3.627 3.668 -0.002 - 4TET C70 137 3.547 3.740 -0.091 - 4TET C71 138 3.603 3.860 -0.143 - 4TET C72 139 3.530 3.934 -0.255 - 4TET C73 140 3.521 4.082 -0.249 - 4TET C74 141 3.460 4.146 -0.359 - 4TET C75 142 3.420 4.075 -0.474 - 4TET O8 143 3.356 4.151 -0.570 - 4TET C76 144 3.348 4.095 -0.702 - 4TET C77 145 3.436 3.934 -0.479 - 4TET C78 146 3.489 3.870 -0.371 - 4TET C79 147 3.575 4.159 -0.133 - 4TET C80 148 3.650 4.279 -0.157 - 4TET C81 149 3.684 4.364 -0.047 - 4TET C82 150 3.659 4.317 0.083 - 4TET C83 151 3.598 4.193 0.111 - 4TET C84 152 3.546 4.124 0.001 - 4TET C85 153 3.577 4.140 0.253 - 4TET N4 154 3.657 4.017 0.268 - 4TET C86 155 3.428 4.110 0.278 - 4TET C87 156 3.732 3.898 -0.106 - 4TET C88 157 3.810 3.822 -0.018 - 4TET H58 158 3.578 3.578 0.033 - 4TET H59 159 3.453 3.698 -0.124 - 4TET H60 160 3.446 4.254 -0.365 - 4TET H61 161 3.313 4.162 -0.781 - 4TET H62 162 3.283 4.008 -0.701 - 4TET H63 163 3.443 4.055 -0.739 - 4TET H64 164 3.403 3.878 -0.567 - 4TET H65 165 3.487 3.762 -0.362 - 4TET H66 166 3.668 4.312 -0.258 - 4TET H67 167 3.727 4.463 -0.057 - 4TET H68 168 3.695 4.383 0.161 - 4TET H69 169 3.489 4.031 0.009 - 4TET H70 170 3.611 4.225 0.314 - 4TET H71 171 3.684 3.969 0.182 - 4TET H72 172 3.412 4.101 0.386 - 4TET H73 173 3.395 4.021 0.223 - 4TET H74 174 3.368 4.192 0.237 - 4TET H75 175 3.773 3.989 -0.148 - 4TET H76 176 3.912 3.848 0.005 - 5CAP C89 177 3.976 2.483 -0.320 - 5CAP O9 178 3.991 2.578 -0.214 - 5CAP H77 179 4.022 2.501 -0.418 - 5CAP H78 180 3.869 2.472 -0.332 - 5CAP H79 181 4.009 2.385 -0.285 - 6CAP C90 182 3.854 3.967 0.667 - 6CAP C91 183 3.861 4.094 0.569 - 6CAP C92 184 4.008 4.114 0.524 - 6CAP C93 185 3.831 4.217 0.657 - 6CAP O10 186 3.756 4.091 0.470 - 6CAP C94 187 3.759 4.010 0.356 - 6CAP O11 188 3.837 3.916 0.340 - 6CAP H80 189 3.888 3.875 0.618 - 6CAP H81 190 3.753 3.955 0.707 - 6CAP H82 191 3.923 3.975 0.752 - 6CAP H83 192 4.071 4.116 0.613 - 6CAP H84 193 4.013 4.205 0.463 - 6CAP H85 194 4.047 4.034 0.460 - 6CAP H86 195 3.858 4.307 0.601 - 6CAP H87 196 3.724 4.229 0.675 - 6CAP H88 197 3.883 4.209 0.753 - 4.32579 4.32579 4.32579 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112200.0 - 197 - 1TET C1 1 4.185 2.770 0.804 - 1TET O1 2 4.085 2.702 0.845 - 1TET C2 3 4.199 2.805 0.662 - 1TET C3 4 4.089 2.803 0.577 - 1TET C4 5 4.099 2.843 0.444 - 1TET C5 6 4.219 2.882 0.386 - 1TET C6 7 4.239 2.909 0.245 - 1TET C7 8 4.153 2.990 0.164 - 1TET C8 9 4.181 3.017 0.030 - 1TET C9 10 4.293 2.962 -0.039 - 1TET O2 11 4.295 2.977 -0.174 - 1TET C10 12 4.406 2.927 -0.246 - 1TET C11 13 4.375 2.878 0.038 - 1TET C12 14 4.349 2.850 0.172 - 1TET C13 15 4.035 3.056 0.216 - 1TET C14 16 4.041 3.135 0.334 - 1TET C15 17 3.922 3.189 0.390 - 1TET C16 18 3.803 3.180 0.321 - 1TET C17 19 3.796 3.100 0.203 - 1TET C18 20 3.912 3.039 0.155 - 1TET C19 21 3.668 3.089 0.114 - 1TET N1 22 3.660 3.190 0.011 - 1TET C20 23 3.531 3.083 0.175 - 1TET C21 24 4.328 2.884 0.470 - 1TET C22 25 4.325 2.850 0.609 - 1TET H1 26 3.998 2.756 0.611 - 1TET H2 27 4.014 2.840 0.376 - 1TET H3 28 4.113 3.079 -0.027 - 1TET H4 29 4.501 2.923 -0.193 - 1TET H5 30 4.418 2.987 -0.337 - 1TET H6 31 4.377 2.826 -0.277 - 1TET H7 32 4.459 2.830 -0.010 - 1TET H8 33 4.414 2.780 0.222 - 1TET H9 34 4.139 3.149 0.378 - 1TET H10 35 3.919 3.253 0.477 - 1TET H11 36 3.706 3.188 0.371 - 1TET H12 37 3.904 2.979 0.065 - 1TET H13 38 3.685 2.991 0.067 - 1TET H14 39 3.678 3.287 0.034 - 1TET H15 40 3.535 3.006 0.253 - 1TET H16 41 3.456 3.051 0.102 - 1TET H17 42 3.499 3.179 0.213 - 1TET H18 43 4.423 2.909 0.425 - 1TET H19 44 4.413 2.856 0.672 - 2TET C23 45 3.605 3.159 -0.115 - 2TET O3 46 3.566 3.044 -0.144 - 2TET C24 47 3.595 3.263 -0.224 - 2TET C25 48 3.672 3.380 -0.233 - 2TET C26 49 3.658 3.469 -0.340 - 2TET C27 50 3.569 3.442 -0.443 - 2TET C28 51 3.544 3.535 -0.557 - 2TET C29 52 3.655 3.576 -0.634 - 2TET C30 53 3.622 3.662 -0.742 - 2TET C31 54 3.492 3.697 -0.778 - 2TET O4 55 3.454 3.760 -0.892 - 2TET C32 56 3.525 3.732 -1.008 - 2TET C33 57 3.392 3.653 -0.697 - 2TET C34 58 3.415 3.575 -0.587 - 2TET C35 59 3.793 3.513 -0.625 - 2TET C36 60 3.810 3.375 -0.634 - 2TET C37 61 3.938 3.319 -0.642 - 2TET C38 62 4.056 3.399 -0.654 - 2TET C39 63 4.041 3.535 -0.637 - 2TET C40 64 3.913 3.585 -0.627 - 2TET C41 65 4.168 3.627 -0.620 - 2TET N2 66 4.168 3.681 -0.487 - 2TET C42 67 4.148 3.748 -0.711 - 2TET C43 68 3.487 3.330 -0.434 - 2TET C44 69 3.501 3.240 -0.328 - 2TET H20 70 3.733 3.406 -0.147 - 2TET H21 71 3.722 3.555 -0.353 - 2TET H22 72 3.706 3.691 -0.804 - 2TET H23 73 3.472 3.755 -1.101 - 2TET H24 74 3.538 3.623 -1.012 - 2TET H25 75 3.621 3.785 -1.004 - 2TET H26 76 3.292 3.674 -0.732 - 2TET H27 77 3.332 3.529 -0.533 - 2TET H28 78 3.733 3.299 -0.635 - 2TET H29 79 3.956 3.211 -0.636 - 2TET H30 80 4.158 3.361 -0.661 - 2TET H31 81 3.899 3.692 -0.610 - 2TET H32 82 4.260 3.578 -0.650 - 2TET H33 83 4.078 3.692 -0.441 - 2TET H34 84 4.243 3.803 -0.719 - 2TET H35 85 4.072 3.811 -0.667 - 2TET H36 86 4.121 3.722 -0.814 - 2TET H37 87 3.425 3.295 -0.516 - 2TET H38 88 3.438 3.152 -0.318 - 3TET C45 89 4.283 3.734 -0.422 - 3TET O5 90 4.388 3.734 -0.492 - 3TET C46 91 4.293 3.780 -0.280 - 3TET C47 92 4.178 3.791 -0.201 - 3TET C48 93 4.183 3.847 -0.070 - 3TET C49 94 4.310 3.887 -0.021 - 3TET C50 95 4.323 3.938 0.120 - 3TET C51 96 4.263 3.875 0.231 - 3TET C52 97 4.272 3.945 0.354 - 3TET C53 98 4.335 4.066 0.379 - 3TET O6 99 4.331 4.120 0.503 - 3TET C54 100 4.332 4.263 0.511 - 3TET C55 101 4.388 4.127 0.262 - 3TET C56 102 4.389 4.062 0.137 - 3TET C57 103 4.205 3.744 0.229 - 3TET C58 104 4.279 3.638 0.184 - 3TET C59 105 4.222 3.508 0.191 - 3TET C60 106 4.092 3.489 0.231 - 3TET C61 107 4.016 3.601 0.266 - 3TET C62 108 4.073 3.728 0.270 - 3TET C63 109 3.870 3.570 0.302 - 3TET N3 110 3.787 3.652 0.215 - 3TET C64 111 3.856 3.606 0.446 - 3TET C65 112 4.422 3.873 -0.100 - 3TET C66 113 4.417 3.809 -0.227 - 3TET H39 114 4.075 3.768 -0.226 - 3TET H40 115 4.092 3.851 -0.013 - 3TET H41 116 4.215 3.905 0.437 - 3TET H42 117 4.318 4.296 0.614 - 3TET H43 118 4.245 4.306 0.460 - 3TET H44 119 4.427 4.308 0.481 - 3TET H45 120 4.426 4.228 0.266 - 3TET H46 121 4.426 4.125 0.057 - 3TET H47 122 4.374 3.650 0.131 - 3TET H48 123 4.279 3.421 0.162 - 3TET H49 124 4.044 3.392 0.223 - 3TET H50 125 4.021 3.816 0.305 - 3TET H51 126 3.848 3.464 0.290 - 3TET H52 127 3.779 3.752 0.227 - 3TET H53 128 3.930 3.548 0.500 - 3TET H54 129 3.758 3.589 0.489 - 3TET H55 130 3.871 3.714 0.461 - 3TET H56 131 4.523 3.903 -0.074 - 3TET H57 132 4.512 3.799 -0.278 - 4TET C67 133 3.726 3.603 0.099 - 4TET O7 134 3.722 3.483 0.082 - 4TET C68 135 3.678 3.695 -0.006 - 4TET C69 136 3.569 3.666 -0.088 - 4TET C70 137 3.530 3.761 -0.181 - 4TET C71 138 3.601 3.880 -0.202 - 4TET C72 139 3.560 3.974 -0.311 - 4TET C73 140 3.569 4.115 -0.290 - 4TET C74 141 3.549 4.193 -0.405 - 4TET C75 142 3.525 4.141 -0.530 - 4TET O8 143 3.514 4.237 -0.623 - 4TET C76 144 3.503 4.193 -0.763 - 4TET C77 145 3.513 4.005 -0.555 - 4TET C78 146 3.533 3.922 -0.439 - 4TET C79 147 3.569 4.186 -0.162 - 4TET C80 148 3.639 4.314 -0.157 - 4TET C81 149 3.646 4.382 -0.033 - 4TET C82 150 3.595 4.321 0.082 - 4TET C83 151 3.522 4.202 0.081 - 4TET C84 152 3.513 4.137 -0.045 - 4TET C85 153 3.472 4.133 0.211 - 4TET N4 154 3.565 4.021 0.223 - 4TET C86 155 3.328 4.094 0.199 - 4TET C87 156 3.720 3.899 -0.129 - 4TET C88 157 3.752 3.814 -0.023 - 4TET H58 158 3.523 3.568 -0.083 - 4TET H59 159 3.443 3.745 -0.243 - 4TET H60 160 3.549 4.301 -0.403 - 4TET H61 161 3.504 4.280 -0.829 - 4TET H62 162 3.408 4.141 -0.777 - 4TET H63 163 3.587 4.132 -0.798 - 4TET H64 164 3.498 3.972 -0.656 - 4TET H65 165 3.527 3.814 -0.449 - 4TET H66 166 3.691 4.358 -0.241 - 4TET H67 167 3.683 4.483 -0.025 - 4TET H68 168 3.605 4.374 0.175 - 4TET H69 169 3.459 4.043 -0.055 - 4TET H70 170 3.467 4.201 0.297 - 4TET H71 171 3.547 3.937 0.168 - 4TET H72 172 3.309 4.032 0.111 - 4TET H73 173 3.262 4.181 0.199 - 4TET H74 174 3.306 4.027 0.283 - 4TET H75 175 3.778 3.990 -0.144 - 4TET H76 176 3.839 3.840 0.035 - 5CAP C89 177 4.275 2.773 1.020 - 5CAP O9 178 4.285 2.813 0.884 - 5CAP H77 179 4.350 2.825 1.080 - 5CAP H78 180 4.282 2.668 1.048 - 5CAP H79 181 4.176 2.806 1.054 - 6CAP C90 182 3.885 4.312 0.400 - 6CAP C91 183 3.864 4.162 0.369 - 6CAP C92 184 3.889 4.083 0.494 - 6CAP C93 185 3.970 4.132 0.260 - 6CAP O10 186 3.730 4.151 0.324 - 6CAP C94 187 3.688 4.032 0.273 - 6CAP O11 188 3.754 3.930 0.265 - 6CAP H80 189 3.994 4.324 0.410 - 6CAP H81 190 3.838 4.338 0.495 - 6CAP H82 191 3.850 4.376 0.319 - 6CAP H83 192 3.986 4.110 0.539 - 6CAP H84 193 3.884 3.975 0.483 - 6CAP H85 194 3.815 4.110 0.570 - 6CAP H86 195 4.071 4.140 0.301 - 6CAP H87 196 3.964 4.037 0.207 - 6CAP H88 197 3.963 4.206 0.180 - 4.31815 4.31815 4.31815 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112600.0 - 197 - 1TET C1 1 4.147 2.777 0.817 - 1TET O1 2 4.040 2.727 0.849 - 1TET C2 3 4.163 2.811 0.670 - 1TET C3 4 4.061 2.780 0.572 - 1TET C4 5 4.087 2.804 0.436 - 1TET C5 6 4.200 2.866 0.388 - 1TET C6 7 4.226 2.897 0.243 - 1TET C7 8 4.141 2.987 0.172 - 1TET C8 9 4.165 3.012 0.037 - 1TET C9 10 4.279 2.956 -0.026 - 1TET O2 11 4.320 2.981 -0.157 - 1TET C10 12 4.313 3.118 -0.201 - 1TET C11 13 4.357 2.866 0.048 - 1TET C12 14 4.330 2.834 0.178 - 1TET C13 15 4.022 3.061 0.228 - 1TET C14 16 4.032 3.130 0.355 - 1TET C15 17 3.921 3.186 0.414 - 1TET C16 18 3.805 3.192 0.337 - 1TET C17 19 3.792 3.129 0.208 - 1TET C18 20 3.900 3.059 0.159 - 1TET C19 21 3.665 3.117 0.129 - 1TET N1 22 3.679 3.200 0.010 - 1TET C20 23 3.538 3.155 0.198 - 1TET C21 24 4.306 2.879 0.481 - 1TET C22 25 4.287 2.855 0.616 - 1TET H1 26 3.966 2.736 0.598 - 1TET H2 27 4.001 2.780 0.374 - 1TET H3 28 4.105 3.085 -0.017 - 1TET H4 29 4.353 3.119 -0.303 - 1TET H5 30 4.369 3.191 -0.143 - 1TET H6 31 4.209 3.152 -0.210 - 1TET H7 32 4.447 2.823 0.005 - 1TET H8 33 4.398 2.764 0.226 - 1TET H9 34 4.126 3.127 0.408 - 1TET H10 35 3.929 3.227 0.513 - 1TET H11 36 3.716 3.244 0.372 - 1TET H12 37 3.883 3.000 0.069 - 1TET H13 38 3.649 3.012 0.100 - 1TET H14 39 3.678 3.300 0.031 - 1TET H15 40 3.514 3.081 0.275 - 1TET H16 41 3.457 3.157 0.124 - 1TET H17 42 3.542 3.253 0.247 - 1TET H18 43 4.394 2.919 0.432 - 1TET H19 44 4.370 2.873 0.684 - 2TET C23 45 3.633 3.165 -0.116 - 2TET O3 46 3.607 3.045 -0.134 - 2TET C24 47 3.630 3.251 -0.238 - 2TET C25 48 3.673 3.388 -0.227 - 2TET C26 49 3.665 3.475 -0.327 - 2TET C27 50 3.606 3.427 -0.452 - 2TET C28 51 3.590 3.515 -0.561 - 2TET C29 52 3.707 3.578 -0.627 - 2TET C30 53 3.681 3.676 -0.727 - 2TET C31 54 3.552 3.690 -0.773 - 2TET O4 55 3.547 3.772 -0.886 - 2TET C32 56 3.423 3.796 -0.955 - 2TET C33 57 3.448 3.620 -0.725 - 2TET C34 58 3.465 3.537 -0.617 - 2TET C35 59 3.842 3.530 -0.608 - 2TET C36 60 3.872 3.396 -0.592 - 2TET C37 61 4.004 3.350 -0.590 - 2TET C38 62 4.108 3.444 -0.591 - 2TET C39 63 4.089 3.580 -0.599 - 2TET C40 64 3.954 3.623 -0.604 - 2TET C41 65 4.207 3.671 -0.606 - 2TET N2 66 4.211 3.746 -0.481 - 2TET C42 67 4.201 3.781 -0.716 - 2TET C43 68 3.550 3.296 -0.461 - 2TET C44 69 3.568 3.210 -0.359 - 2TET H20 70 3.708 3.427 -0.132 - 2TET H21 71 3.704 3.575 -0.311 - 2TET H22 72 3.759 3.738 -0.769 - 2TET H23 73 3.356 3.858 -0.896 - 2TET H24 74 3.374 3.704 -0.989 - 2TET H25 75 3.447 3.855 -1.044 - 2TET H26 76 3.348 3.624 -0.764 - 2TET H27 77 3.371 3.490 -0.590 - 2TET H28 78 3.793 3.323 -0.590 - 2TET H29 79 4.040 3.248 -0.580 - 2TET H30 80 4.210 3.409 -0.581 - 2TET H31 81 3.934 3.730 -0.595 - 2TET H32 82 4.295 3.611 -0.624 - 2TET H33 83 4.131 3.735 -0.421 - 2TET H34 84 4.281 3.854 -0.698 - 2TET H35 85 4.111 3.843 -0.711 - 2TET H36 86 4.212 3.743 -0.818 - 2TET H37 87 3.489 3.267 -0.546 - 2TET H38 88 3.534 3.107 -0.370 - 3TET C45 89 4.327 3.796 -0.423 - 3TET O5 90 4.435 3.792 -0.481 - 3TET C46 91 4.329 3.846 -0.279 - 3TET C47 92 4.208 3.855 -0.202 - 3TET C48 93 4.214 3.896 -0.070 - 3TET C49 94 4.332 3.929 -0.006 - 3TET C50 95 4.338 3.957 0.140 - 3TET C51 96 4.286 3.874 0.241 - 3TET C52 97 4.288 3.921 0.375 - 3TET C53 98 4.336 4.047 0.410 - 3TET O6 99 4.342 4.075 0.541 - 3TET C54 100 4.456 4.151 0.591 - 3TET C55 101 4.393 4.125 0.312 - 3TET C56 102 4.389 4.085 0.177 - 3TET C57 103 4.235 3.738 0.215 - 3TET C58 104 4.317 3.637 0.157 - 3TET C59 105 4.274 3.501 0.144 - 3TET C60 106 4.143 3.476 0.181 - 3TET C61 107 4.055 3.577 0.227 - 3TET C62 108 4.104 3.700 0.253 - 3TET C63 109 3.908 3.543 0.247 - 3TET N3 110 3.827 3.629 0.169 - 3TET C64 111 3.857 3.557 0.390 - 3TET C65 112 4.448 3.916 -0.079 - 3TET C66 113 4.447 3.873 -0.214 - 3TET H39 114 4.114 3.836 -0.254 - 3TET H40 115 4.124 3.901 -0.010 - 3TET H41 116 4.247 3.858 0.453 - 3TET H42 117 4.454 4.257 0.566 - 3TET H43 118 4.549 4.113 0.547 - 3TET H44 119 4.467 4.142 0.700 - 3TET H45 120 4.441 4.220 0.335 - 3TET H46 121 4.432 4.157 0.109 - 3TET H47 122 4.417 3.664 0.127 - 3TET H48 123 4.340 3.428 0.097 - 3TET H49 124 4.104 3.376 0.168 - 3TET H50 125 4.044 3.771 0.308 - 3TET H51 126 3.898 3.434 0.230 - 3TET H52 127 3.839 3.729 0.183 - 3TET H53 128 3.923 3.494 0.450 - 3TET H54 129 3.754 3.519 0.404 - 3TET H55 130 3.861 3.659 0.429 - 3TET H56 131 4.544 3.932 -0.031 - 3TET H57 132 4.544 3.868 -0.261 - 4TET C67 133 3.715 3.589 0.095 - 4TET O7 134 3.674 3.474 0.103 - 4TET C68 135 3.660 3.680 -0.012 - 4TET C69 136 3.536 3.651 -0.072 - 4TET C70 137 3.471 3.738 -0.163 - 4TET C71 138 3.540 3.851 -0.210 - 4TET C72 139 3.482 3.933 -0.316 - 4TET C73 140 3.474 4.078 -0.308 - 4TET C74 141 3.425 4.150 -0.420 - 4TET C75 142 3.400 4.087 -0.541 - 4TET O8 143 3.369 4.166 -0.649 - 4TET C76 144 3.308 4.104 -0.764 - 4TET C77 145 3.405 3.947 -0.545 - 4TET C78 146 3.451 3.870 -0.437 - 4TET C79 147 3.515 4.155 -0.200 - 4TET C80 148 3.592 4.274 -0.215 - 4TET C81 149 3.632 4.349 -0.104 - 4TET C82 150 3.604 4.298 0.028 - 4TET C83 151 3.531 4.185 0.046 - 4TET C84 152 3.487 4.110 -0.070 - 4TET C85 153 3.502 4.140 0.190 - 4TET N4 154 3.576 4.016 0.198 - 4TET C86 155 3.359 4.121 0.224 - 4TET C87 156 3.669 3.876 -0.155 - 4TET C88 157 3.729 3.792 -0.064 - 4TET H58 158 3.483 3.563 -0.038 - 4TET H59 159 3.371 3.716 -0.201 - 4TET H60 160 3.421 4.258 -0.419 - 4TET H61 161 3.259 4.183 -0.823 - 4TET H62 162 3.231 4.031 -0.740 - 4TET H63 163 3.392 4.060 -0.819 - 4TET H64 164 3.380 3.896 -0.638 - 4TET H65 165 3.479 3.765 -0.447 - 4TET H66 166 3.627 4.318 -0.308 - 4TET H67 167 3.687 4.443 -0.112 - 4TET H68 168 3.629 4.354 0.118 - 4TET H69 169 3.432 4.020 -0.046 - 4TET H70 170 3.542 4.211 0.262 - 4TET H71 171 3.556 3.936 0.140 - 4TET H72 172 3.307 4.217 0.220 - 4TET H73 173 3.348 4.074 0.322 - 4TET H74 174 3.308 4.056 0.152 - 4TET H75 175 3.716 3.971 -0.182 - 4TET H76 176 3.827 3.824 -0.027 - 5CAP C89 177 4.214 2.789 1.041 - 5CAP O9 178 4.250 2.803 0.905 - 5CAP H77 179 4.132 2.855 1.072 - 5CAP H78 180 4.302 2.802 1.103 - 5CAP H79 181 4.175 2.688 1.055 - 6CAP C90 182 3.917 4.280 0.379 - 6CAP C91 183 3.901 4.139 0.325 - 6CAP C92 184 3.946 4.037 0.432 - 6CAP C93 185 3.986 4.128 0.197 - 6CAP O10 186 3.760 4.119 0.305 - 6CAP C94 187 3.705 4.012 0.244 - 6CAP O11 188 3.755 3.903 0.231 - 6CAP H80 189 3.865 4.342 0.305 - 6CAP H81 190 4.022 4.309 0.369 - 6CAP H82 191 3.877 4.297 0.479 - 6CAP H83 192 3.947 3.933 0.397 - 6CAP H84 193 3.873 4.035 0.513 - 6CAP H85 194 4.045 4.065 0.468 - 6CAP H86 195 4.086 4.162 0.222 - 6CAP H87 196 3.995 4.026 0.158 - 6CAP H88 197 3.953 4.193 0.116 - 4.31712 4.31712 4.31712 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 113000.0 - 197 - 1TET C1 1 4.153 2.612 -0.229 - 1TET O1 2 4.253 2.547 -0.260 - 1TET C2 3 4.175 2.706 -0.111 - 1TET C3 4 4.266 2.681 -0.010 - 1TET C4 5 4.271 2.777 0.099 - 1TET C5 6 4.187 2.892 0.105 - 1TET C6 7 4.206 2.998 0.207 - 1TET C7 8 4.098 3.068 0.273 - 1TET C8 9 4.126 3.170 0.362 - 1TET C9 10 4.257 3.207 0.388 - 1TET O2 11 4.278 3.307 0.474 - 1TET C10 12 4.355 3.271 0.596 - 1TET C11 13 4.358 3.130 0.337 - 1TET C12 14 4.338 3.022 0.253 - 1TET C13 15 3.949 3.035 0.251 - 1TET C14 16 3.904 2.901 0.267 - 1TET C15 17 3.771 2.865 0.269 - 1TET C16 18 3.675 2.963 0.234 - 1TET C17 19 3.714 3.099 0.230 - 1TET C18 20 3.851 3.132 0.234 - 1TET C19 21 3.607 3.206 0.227 - 1TET N1 22 3.616 3.279 0.102 - 1TET C20 23 3.627 3.296 0.341 - 1TET C21 24 4.092 2.906 0.005 - 1TET C22 25 4.084 2.810 -0.102 - 1TET H1 26 4.340 2.602 -0.006 - 1TET H2 27 4.338 2.764 0.183 - 1TET H3 28 4.051 3.212 0.429 - 1TET H4 29 4.456 3.232 0.577 - 1TET H5 30 4.303 3.193 0.653 - 1TET H6 31 4.355 3.356 0.664 - 1TET H7 32 4.462 3.147 0.364 - 1TET H8 33 4.426 2.965 0.223 - 1TET H9 34 3.976 2.827 0.298 - 1TET H10 35 3.738 2.764 0.290 - 1TET H11 36 3.574 2.935 0.209 - 1TET H12 37 3.892 3.233 0.238 - 1TET H13 38 3.508 3.161 0.241 - 1TET H14 39 3.683 3.356 0.102 - 1TET H15 40 3.733 3.319 0.356 - 1TET H16 41 3.580 3.250 0.427 - 1TET H17 42 3.568 3.386 0.323 - 1TET H18 43 4.019 2.987 0.008 - 1TET H19 44 4.008 2.836 -0.177 - 2TET C23 45 3.531 3.254 -0.007 - 2TET O3 46 3.445 3.165 0.001 - 2TET C24 47 3.551 3.328 -0.135 - 2TET C25 48 3.653 3.414 -0.161 - 2TET C26 49 3.667 3.479 -0.285 - 2TET C27 50 3.573 3.457 -0.388 - 2TET C28 51 3.590 3.510 -0.523 - 2TET C29 52 3.709 3.522 -0.598 - 2TET C30 53 3.705 3.591 -0.723 - 2TET C31 54 3.587 3.639 -0.781 - 2TET O4 55 3.595 3.710 -0.897 - 2TET C32 56 3.473 3.736 -0.965 - 2TET C33 57 3.472 3.619 -0.710 - 2TET C34 58 3.475 3.553 -0.590 - 2TET C35 59 3.830 3.446 -0.561 - 2TET C36 60 3.832 3.310 -0.516 - 2TET C37 61 3.954 3.243 -0.491 - 2TET C38 62 4.076 3.305 -0.516 - 2TET C39 63 4.077 3.444 -0.549 - 2TET C40 64 3.958 3.513 -0.569 - 2TET C41 65 4.211 3.518 -0.565 - 2TET N2 66 4.227 3.618 -0.468 - 2TET C42 67 4.222 3.572 -0.710 - 2TET C43 68 3.463 3.375 -0.356 - 2TET C44 69 3.456 3.306 -0.238 - 2TET H20 70 3.728 3.429 -0.084 - 2TET H21 71 3.746 3.550 -0.301 - 2TET H22 72 3.793 3.587 -0.786 - 2TET H23 73 3.407 3.806 -0.912 - 2TET H24 74 3.420 3.642 -0.985 - 2TET H25 75 3.491 3.774 -1.067 - 2TET H26 76 3.377 3.652 -0.750 - 2TET H27 77 3.382 3.552 -0.535 - 2TET H28 78 3.745 3.248 -0.503 - 2TET H29 79 3.946 3.140 -0.456 - 2TET H30 80 4.173 3.259 -0.499 - 2TET H31 81 3.968 3.618 -0.590 - 2TET H32 82 4.290 3.443 -0.554 - 2TET H33 83 4.150 3.635 -0.403 - 2TET H34 84 4.145 3.646 -0.736 - 2TET H35 85 4.223 3.495 -0.787 - 2TET H36 86 4.313 3.633 -0.719 - 2TET H37 87 3.381 3.355 -0.424 - 2TET H38 88 3.373 3.239 -0.217 - 3TET C45 89 4.352 3.663 -0.430 - 3TET O5 90 4.452 3.620 -0.487 - 3TET C46 91 4.358 3.761 -0.314 - 3TET C47 92 4.477 3.834 -0.287 - 3TET C48 93 4.481 3.910 -0.165 - 3TET C49 94 4.369 3.919 -0.072 - 3TET C50 95 4.383 3.990 0.056 - 3TET C51 96 4.340 3.942 0.178 - 3TET C52 97 4.344 4.024 0.293 - 3TET C53 98 4.406 4.153 0.289 - 3TET O6 99 4.406 4.221 0.407 - 3TET C54 100 4.411 4.365 0.404 - 3TET C55 101 4.451 4.199 0.168 - 3TET C56 102 4.443 4.117 0.058 - 3TET C57 103 4.293 3.802 0.188 - 3TET C58 104 4.376 3.697 0.146 - 3TET C59 105 4.336 3.566 0.156 - 3TET C60 106 4.217 3.543 0.231 - 3TET C61 107 4.126 3.645 0.270 - 3TET C62 108 4.167 3.770 0.247 - 3TET C63 109 3.996 3.607 0.345 - 3TET N3 110 3.882 3.681 0.278 - 3TET C64 111 3.998 3.636 0.494 - 3TET C65 112 4.255 3.847 -0.109 - 3TET C66 113 4.251 3.768 -0.224 - 3TET H39 114 4.562 3.834 -0.354 - 3TET H40 115 4.571 3.962 -0.135 - 3TET H41 116 4.318 3.991 0.393 - 3TET H42 117 4.510 4.407 0.387 - 3TET H43 118 4.376 4.401 0.502 - 3TET H44 119 4.343 4.403 0.328 - 3TET H45 120 4.499 4.296 0.162 - 3TET H46 121 4.479 4.150 -0.039 - 3TET H47 122 4.470 3.718 0.096 - 3TET H48 123 4.394 3.478 0.130 - 3TET H49 124 4.191 3.440 0.255 - 3TET H50 125 4.107 3.855 0.276 - 3TET H51 126 3.988 3.498 0.336 - 3TET H52 127 3.889 3.782 0.274 - 3TET H53 128 4.002 3.743 0.516 - 3TET H54 129 4.085 3.589 0.541 - 3TET H55 130 3.904 3.604 0.540 - 3TET H56 131 4.168 3.838 -0.044 - 3TET H57 132 4.157 3.720 -0.253 - 4TET C67 133 3.792 3.623 0.190 - 4TET O7 134 3.791 3.504 0.160 - 4TET C68 135 3.707 3.701 0.096 - 4TET C69 136 3.581 3.658 0.055 - 4TET C70 137 3.509 3.729 -0.047 - 4TET C71 138 3.560 3.849 -0.106 - 4TET C72 139 3.485 3.911 -0.213 - 4TET C73 140 3.464 4.053 -0.213 - 4TET C74 141 3.387 4.103 -0.316 - 4TET C75 142 3.332 4.027 -0.413 - 4TET O8 143 3.248 4.092 -0.496 - 4TET C76 144 3.190 4.028 -0.610 - 4TET C77 145 3.356 3.890 -0.419 - 4TET C78 146 3.435 3.832 -0.319 - 4TET C79 147 3.510 4.148 -0.107 - 4TET C80 148 3.567 4.273 -0.141 - 4TET C81 149 3.611 4.365 -0.045 - 4TET C82 150 3.608 4.325 0.087 - 4TET C83 151 3.548 4.210 0.127 - 4TET C84 152 3.493 4.123 0.033 - 4TET C85 153 3.549 4.170 0.272 - 4TET N4 154 3.642 4.064 0.288 - 4TET C86 155 3.408 4.138 0.322 - 4TET C87 156 3.681 3.891 -0.058 - 4TET C88 157 3.758 3.820 0.037 - 4TET H58 158 3.536 3.567 0.094 - 4TET H59 159 3.411 3.692 -0.076 - 4TET H60 160 3.355 4.207 -0.320 - 4TET H61 161 3.131 3.939 -0.589 - 4TET H62 162 3.264 3.999 -0.687 - 4TET H63 163 3.112 4.094 -0.646 - 4TET H64 164 3.311 3.829 -0.496 - 4TET H65 165 3.444 3.725 -0.330 - 4TET H66 166 3.572 4.305 -0.244 - 4TET H67 167 3.648 4.463 -0.074 - 4TET H68 168 3.645 4.390 0.165 - 4TET H69 169 3.444 4.032 0.066 - 4TET H70 170 3.582 4.254 0.333 - 4TET H71 171 3.644 3.996 0.212 - 4TET H72 172 3.344 4.226 0.304 - 4TET H73 173 3.418 4.112 0.428 - 4TET H74 174 3.364 4.053 0.270 - 4TET H75 175 3.732 3.976 -0.101 - 4TET H76 176 3.862 3.848 0.054 - 5CAP C89 177 4.023 2.503 -0.387 - 5CAP O9 178 4.029 2.600 -0.282 - 5CAP H77 179 3.918 2.484 -0.411 - 5CAP H78 180 4.075 2.409 -0.369 - 5CAP H79 181 4.074 2.541 -0.475 - 6CAP C90 182 3.887 4.080 0.620 - 6CAP C91 183 3.908 4.183 0.513 - 6CAP C92 184 4.039 4.172 0.443 - 6CAP C93 185 3.899 4.322 0.584 - 6CAP O10 186 3.800 4.183 0.424 - 6CAP C94 187 3.759 4.071 0.360 - 6CAP O11 188 3.819 3.970 0.346 - 6CAP H80 189 3.897 3.975 0.593 - 6CAP H81 190 3.783 4.089 0.653 - 6CAP H82 191 3.957 4.105 0.700 - 6CAP H83 192 4.040 4.077 0.390 - 6CAP H84 193 4.125 4.169 0.510 - 6CAP H85 194 4.055 4.258 0.377 - 6CAP H86 195 3.979 4.346 0.656 - 6CAP H87 196 3.923 4.404 0.517 - 6CAP H88 197 3.799 4.337 0.628 - 4.32392 4.32392 4.32392 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 113200.0 - 197 - 1TET C1 1 4.201 2.899 0.805 - 1TET O1 2 4.085 2.885 0.851 - 1TET C2 3 4.205 2.877 0.661 - 1TET C3 4 4.090 2.843 0.581 - 1TET C4 5 4.093 2.828 0.444 - 1TET C5 6 4.219 2.843 0.375 - 1TET C6 7 4.223 2.825 0.225 - 1TET C7 8 4.133 2.889 0.139 - 1TET C8 9 4.134 2.850 0.002 - 1TET C9 10 4.224 2.753 -0.043 - 1TET O2 11 4.208 2.705 -0.171 - 1TET C10 12 4.263 2.578 -0.202 - 1TET C11 13 4.328 2.709 0.039 - 1TET C12 14 4.329 2.743 0.171 - 1TET C13 15 4.038 2.998 0.180 - 1TET C14 16 4.079 3.105 0.263 - 1TET C15 17 3.993 3.203 0.291 - 1TET C16 18 3.856 3.204 0.247 - 1TET C17 19 3.814 3.099 0.155 - 1TET C18 20 3.908 3.002 0.119 - 1TET C19 21 3.680 3.093 0.088 - 1TET N1 22 3.685 3.176 -0.028 - 1TET C20 23 3.573 3.144 0.178 - 1TET C21 24 4.330 2.878 0.448 - 1TET C22 25 4.327 2.897 0.584 - 1TET H1 26 3.993 2.819 0.624 - 1TET H2 27 4.005 2.804 0.384 - 1TET H3 28 4.054 2.872 -0.066 - 1TET H4 29 4.245 2.510 -0.118 - 1TET H5 30 4.371 2.582 -0.216 - 1TET H6 31 4.226 2.547 -0.300 - 1TET H7 32 4.410 2.649 0.002 - 1TET H8 33 4.412 2.711 0.234 - 1TET H9 34 4.177 3.113 0.312 - 1TET H10 35 4.024 3.286 0.355 - 1TET H11 36 3.788 3.283 0.280 - 1TET H12 37 3.881 2.920 0.054 - 1TET H13 38 3.662 2.991 0.056 - 1TET H14 39 3.737 3.263 -0.017 - 1TET H15 40 3.586 3.092 0.273 - 1TET H16 41 3.471 3.125 0.143 - 1TET H17 42 3.576 3.250 0.205 - 1TET H18 43 4.427 2.885 0.401 - 1TET H19 44 4.412 2.929 0.642 - 2TET C23 45 3.597 3.165 -0.135 - 2TET O3 46 3.536 3.063 -0.159 - 2TET C24 47 3.598 3.262 -0.245 - 2TET C25 48 3.697 3.356 -0.260 - 2TET C26 49 3.713 3.435 -0.374 - 2TET C27 50 3.621 3.426 -0.479 - 2TET C28 51 3.619 3.522 -0.589 - 2TET C29 52 3.734 3.559 -0.666 - 2TET C30 53 3.721 3.665 -0.752 - 2TET C31 54 3.602 3.740 -0.761 - 2TET O4 55 3.585 3.865 -0.824 - 2TET C32 56 3.689 3.910 -0.912 - 2TET C33 57 3.487 3.700 -0.689 - 2TET C34 58 3.505 3.598 -0.597 - 2TET C35 59 3.865 3.491 -0.657 - 2TET C36 60 3.871 3.351 -0.655 - 2TET C37 61 3.994 3.278 -0.643 - 2TET C38 62 4.111 3.353 -0.628 - 2TET C39 63 4.111 3.495 -0.635 - 2TET C40 64 3.989 3.561 -0.655 - 2TET C41 65 4.235 3.575 -0.630 - 2TET N2 66 4.230 3.646 -0.506 - 2TET C42 67 4.250 3.675 -0.752 - 2TET C43 68 3.512 3.343 -0.460 - 2TET C44 69 3.499 3.256 -0.346 - 2TET H20 70 3.779 3.356 -0.190 - 2TET H21 71 3.795 3.504 -0.386 - 2TET H22 72 3.811 3.700 -0.802 - 2TET H23 73 3.785 3.919 -0.859 - 2TET H24 74 3.656 4.004 -0.957 - 2TET H25 75 3.707 3.841 -0.995 - 2TET H26 76 3.393 3.753 -0.697 - 2TET H27 77 3.421 3.577 -0.532 - 2TET H28 78 3.774 3.301 -0.667 - 2TET H29 79 3.993 3.170 -0.650 - 2TET H30 80 4.204 3.300 -0.622 - 2TET H31 81 3.990 3.669 -0.654 - 2TET H32 82 4.318 3.504 -0.630 - 2TET H33 83 4.140 3.691 -0.486 - 2TET H34 84 4.355 3.708 -0.757 - 2TET H35 85 4.168 3.748 -0.749 - 2TET H36 86 4.239 3.617 -0.844 - 2TET H37 87 3.428 3.335 -0.528 - 2TET H38 88 3.417 3.187 -0.332 - 3TET C45 89 4.343 3.696 -0.436 - 3TET O5 90 4.451 3.682 -0.495 - 3TET C46 91 4.330 3.767 -0.304 - 3TET C47 92 4.212 3.780 -0.231 - 3TET C48 93 4.203 3.851 -0.116 - 3TET C49 94 4.314 3.924 -0.068 - 3TET C50 95 4.311 4.011 0.053 - 3TET C51 96 4.264 3.961 0.181 - 3TET C52 97 4.254 4.058 0.283 - 3TET C53 98 4.283 4.192 0.265 - 3TET O6 99 4.261 4.264 0.379 - 3TET C54 100 4.262 4.409 0.371 - 3TET C55 101 4.334 4.237 0.145 - 3TET C56 102 4.343 4.147 0.035 - 3TET C57 103 4.243 3.821 0.200 - 3TET C58 104 4.349 3.729 0.195 - 3TET C59 105 4.327 3.593 0.208 - 3TET C60 106 4.196 3.545 0.230 - 3TET C61 107 4.086 3.635 0.235 - 3TET C62 108 4.114 3.775 0.226 - 3TET C63 109 3.945 3.580 0.245 - 3TET N3 110 3.842 3.655 0.167 - 3TET C64 111 3.894 3.597 0.388 - 3TET C65 112 4.441 3.909 -0.130 - 3TET C66 113 4.440 3.828 -0.245 - 3TET H39 114 4.124 3.727 -0.267 - 3TET H40 115 4.108 3.863 -0.063 - 3TET H41 116 4.220 4.029 0.381 - 3TET H42 117 4.363 4.452 0.358 - 3TET H43 118 4.215 4.450 0.460 - 3TET H44 119 4.204 4.445 0.287 - 3TET H45 120 4.355 4.343 0.131 - 3TET H46 121 4.367 4.182 -0.065 - 3TET H47 122 4.450 3.763 0.174 - 3TET H48 123 4.411 3.525 0.204 - 3TET H49 124 4.177 3.439 0.235 - 3TET H50 125 4.030 3.844 0.220 - 3TET H51 126 3.951 3.473 0.219 - 3TET H52 127 3.815 3.744 0.208 - 3TET H53 128 3.958 3.542 0.457 - 3TET H54 129 3.790 3.564 0.400 - 3TET H55 130 3.900 3.701 0.421 - 3TET H56 131 4.528 3.963 -0.095 - 3TET H57 132 4.537 3.823 -0.294 - 4TET C67 133 3.780 3.604 0.055 - 4TET O7 134 3.799 3.486 0.026 - 4TET C68 135 3.705 3.698 -0.031 - 4TET C69 136 3.591 3.659 -0.106 - 4TET C70 137 3.519 3.747 -0.184 - 4TET C71 138 3.556 3.883 -0.189 - 4TET C72 139 3.498 3.980 -0.286 - 4TET C73 140 3.478 4.123 -0.259 - 4TET C74 141 3.424 4.200 -0.368 - 4TET C75 142 3.397 4.150 -0.496 - 4TET O8 143 3.358 4.239 -0.592 - 4TET C76 144 3.327 4.195 -0.725 - 4TET C77 145 3.428 4.015 -0.518 - 4TET C78 146 3.478 3.938 -0.419 - 4TET C79 147 3.498 4.189 -0.127 - 4TET C80 148 3.557 4.318 -0.114 - 4TET C81 149 3.575 4.383 0.004 - 4TET C82 150 3.548 4.312 0.127 - 4TET C83 151 3.486 4.187 0.120 - 4TET C84 152 3.456 4.128 -0.008 - 4TET C85 153 3.451 4.117 0.250 - 4TET N4 154 3.535 3.999 0.259 - 4TET C86 155 3.298 4.090 0.253 - 4TET C87 156 3.663 3.922 -0.110 - 4TET C88 157 3.739 3.833 -0.036 - 4TET H58 158 3.577 3.551 -0.109 - 4TET H59 159 3.435 3.705 -0.238 - 4TET H60 160 3.400 4.305 -0.354 - 4TET H61 161 3.420 4.168 -0.776 - 4TET H62 162 3.268 4.268 -0.778 - 4TET H63 163 3.269 4.102 -0.730 - 4TET H64 164 3.415 3.972 -0.617 - 4TET H65 165 3.498 3.833 -0.438 - 4TET H66 166 3.591 4.370 -0.202 - 4TET H67 167 3.615 4.484 0.015 - 4TET H68 168 3.573 4.362 0.220 - 4TET H69 169 3.400 4.036 -0.013 - 4TET H70 170 3.464 4.182 0.336 - 4TET H71 171 3.539 3.939 0.177 - 4TET H72 172 3.238 4.175 0.222 - 4TET H73 173 3.269 4.063 0.355 - 4TET H74 174 3.273 4.007 0.187 - 4TET H75 175 3.690 4.028 -0.112 - 4TET H76 176 3.829 3.872 0.013 - 5CAP C89 177 4.280 2.965 1.013 - 5CAP O9 178 4.309 2.940 0.877 - 5CAP H77 179 4.367 3.006 1.063 - 5CAP H78 180 4.250 2.871 1.060 - 5CAP H79 181 4.200 3.039 1.024 - 6CAP C90 182 3.782 4.212 0.594 - 6CAP C91 183 3.789 4.094 0.510 - 6CAP C92 184 3.802 3.970 0.601 - 6CAP C93 185 3.915 4.110 0.421 - 6CAP O10 186 3.671 4.090 0.418 - 6CAP C94 187 3.647 3.989 0.333 - 6CAP O11 188 3.723 3.897 0.311 - 6CAP H80 189 3.769 4.300 0.532 - 6CAP H81 190 3.873 4.221 0.656 - 6CAP H82 191 3.699 4.201 0.664 - 6CAP H83 192 3.813 3.876 0.546 - 6CAP H84 193 3.713 3.958 0.663 - 6CAP H85 194 3.890 3.979 0.665 - 6CAP H86 195 3.901 4.190 0.349 - 6CAP H87 196 4.002 4.136 0.482 - 6CAP H88 197 3.939 4.015 0.370 - 4.31868 4.31868 4.31868 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 113800.0 - 197 - 1TET C1 1 3.780 2.835 0.662 - 1TET O1 2 3.806 2.923 0.741 - 1TET C2 3 3.874 2.813 0.551 - 1TET C3 4 3.997 2.875 0.534 - 1TET C4 5 4.091 2.832 0.437 - 1TET C5 6 4.056 2.731 0.344 - 1TET C6 7 4.146 2.685 0.244 - 1TET C7 8 4.214 2.765 0.156 - 1TET C8 9 4.306 2.713 0.064 - 1TET C9 10 4.340 2.576 0.069 - 1TET O2 11 4.428 2.535 -0.025 - 1TET C10 12 4.492 2.414 -0.002 - 1TET C11 13 4.274 2.497 0.159 - 1TET C12 14 4.185 2.551 0.249 - 1TET C13 15 4.179 2.912 0.144 - 1TET C14 16 4.285 2.998 0.118 - 1TET C15 17 4.263 3.141 0.099 - 1TET C16 18 4.132 3.189 0.098 - 1TET C17 19 4.025 3.105 0.125 - 1TET C18 20 4.048 2.965 0.135 - 1TET C19 21 3.882 3.153 0.138 - 1TET N1 22 3.847 3.237 0.028 - 1TET C20 23 3.878 3.237 0.268 - 1TET C21 24 3.934 2.668 0.358 - 1TET C22 25 3.842 2.711 0.459 - 1TET H1 26 4.033 2.949 0.605 - 1TET H2 27 4.186 2.880 0.415 - 1TET H3 28 4.352 2.777 -0.010 - 1TET H4 29 4.570 2.398 -0.078 - 1TET H5 30 4.427 2.328 -0.021 - 1TET H6 31 4.532 2.415 0.100 - 1TET H7 32 4.285 2.388 0.164 - 1TET H8 33 4.135 2.486 0.319 - 1TET H9 34 4.390 2.972 0.111 - 1TET H10 35 4.353 3.201 0.093 - 1TET H11 36 4.117 3.295 0.088 - 1TET H12 37 3.965 2.899 0.155 - 1TET H13 38 3.811 3.071 0.148 - 1TET H14 39 3.865 3.337 0.033 - 1TET H15 40 3.884 3.177 0.359 - 1TET H16 41 3.782 3.289 0.273 - 1TET H17 42 3.962 3.306 0.273 - 1TET H18 43 3.920 2.588 0.285 - 1TET H19 44 3.754 2.649 0.467 - 2TET C23 45 3.760 3.195 -0.070 - 2TET O3 46 3.727 3.075 -0.072 - 2TET C24 47 3.713 3.278 -0.180 - 2TET C25 48 3.776 3.398 -0.217 - 2TET C26 49 3.734 3.482 -0.323 - 2TET C27 50 3.618 3.446 -0.395 - 2TET C28 51 3.578 3.515 -0.524 - 2TET C29 52 3.664 3.563 -0.628 - 2TET C30 53 3.616 3.644 -0.728 - 2TET C31 54 3.478 3.670 -0.739 - 2TET O4 55 3.422 3.738 -0.840 - 2TET C32 56 3.502 3.783 -0.949 - 2TET C33 57 3.391 3.621 -0.632 - 2TET C34 58 3.439 3.539 -0.531 - 2TET C35 59 3.805 3.526 -0.626 - 2TET C36 60 3.847 3.395 -0.595 - 2TET C37 61 3.980 3.357 -0.582 - 2TET C38 62 4.078 3.456 -0.609 - 2TET C39 63 4.038 3.587 -0.646 - 2TET C40 64 3.906 3.618 -0.655 - 2TET C41 65 4.143 3.692 -0.672 - 2TET N2 66 4.157 3.780 -0.558 - 2TET C42 67 4.112 3.774 -0.801 - 2TET C43 68 3.555 3.325 -0.358 - 2TET C44 69 3.597 3.244 -0.256 - 2TET H20 70 3.856 3.437 -0.156 - 2TET H21 71 3.784 3.576 -0.341 - 2TET H22 72 3.687 3.682 -0.801 - 2TET H23 73 3.433 3.817 -1.027 - 2TET H24 74 3.561 3.706 -0.997 - 2TET H25 75 3.565 3.866 -0.915 - 2TET H26 76 3.283 3.630 -0.637 - 2TET H27 77 3.368 3.510 -0.456 - 2TET H28 78 3.768 3.324 -0.575 - 2TET H29 79 4.006 3.258 -0.544 - 2TET H30 80 4.185 3.434 -0.602 - 2TET H31 81 3.877 3.719 -0.682 - 2TET H32 82 4.240 3.640 -0.677 - 2TET H33 83 4.071 3.790 -0.503 - 2TET H34 84 4.205 3.805 -0.850 - 2TET H35 85 4.049 3.861 -0.784 - 2TET H36 86 4.064 3.711 -0.875 - 2TET H37 87 3.468 3.293 -0.415 - 2TET H38 88 3.544 3.154 -0.224 - 3TET C45 89 4.271 3.843 -0.513 - 3TET O5 90 4.370 3.827 -0.579 - 3TET C46 91 4.274 3.921 -0.386 - 3TET C47 92 4.168 3.921 -0.293 - 3TET C48 93 4.178 3.989 -0.174 - 3TET C49 94 4.299 4.053 -0.140 - 3TET C50 95 4.309 4.112 -0.007 - 3TET C51 96 4.290 4.045 0.121 - 3TET C52 97 4.303 4.114 0.242 - 3TET C53 98 4.322 4.251 0.242 - 3TET O6 99 4.328 4.327 0.354 - 3TET C54 100 4.377 4.268 0.473 - 3TET C55 101 4.323 4.318 0.120 - 3TET C56 102 4.321 4.251 0.000 - 3TET C57 103 4.268 3.900 0.122 - 3TET C58 104 4.361 3.815 0.060 - 3TET C59 105 4.344 3.673 0.068 - 3TET C60 106 4.234 3.620 0.137 - 3TET C61 107 4.140 3.702 0.208 - 3TET C62 108 4.156 3.845 0.189 - 3TET C63 109 4.019 3.647 0.279 - 3TET N3 110 3.905 3.704 0.219 - 3TET C64 111 4.029 3.690 0.418 - 3TET C65 112 4.403 4.052 -0.232 - 3TET C66 113 4.396 3.982 -0.351 - 3TET H39 114 4.085 3.857 -0.320 - 3TET H40 115 4.092 3.989 -0.108 - 3TET H41 116 4.293 4.060 0.336 - 3TET H42 117 4.412 4.341 0.546 - 3TET H43 118 4.470 4.214 0.456 - 3TET H44 119 4.299 4.207 0.521 - 3TET H45 120 4.318 4.426 0.117 - 3TET H46 121 4.333 4.309 -0.090 - 3TET H47 122 4.447 3.859 0.011 - 3TET H48 123 4.415 3.604 0.022 - 3TET H49 124 4.216 3.513 0.136 - 3TET H50 125 4.083 3.910 0.235 - 3TET H51 126 4.025 3.538 0.272 - 3TET H52 127 3.879 3.802 0.235 - 3TET H53 128 4.126 3.668 0.465 - 3TET H54 129 3.949 3.643 0.477 - 3TET H55 130 4.025 3.799 0.425 - 3TET H56 131 4.494 4.102 -0.198 - 3TET H57 132 4.473 3.978 -0.427 - 4TET C67 133 3.837 3.642 0.116 - 4TET O7 134 3.835 3.519 0.105 - 4TET C68 135 3.759 3.721 0.022 - 4TET C69 136 3.644 3.670 -0.039 - 4TET C70 137 3.572 3.739 -0.134 - 4TET C71 138 3.607 3.869 -0.167 - 4TET C72 139 3.526 3.948 -0.264 - 4TET C73 140 3.486 4.083 -0.247 - 4TET C74 141 3.425 4.147 -0.354 - 4TET C75 142 3.397 4.086 -0.477 - 4TET O8 143 3.348 4.169 -0.572 - 4TET C76 144 3.297 4.117 -0.692 - 4TET C77 145 3.437 3.951 -0.494 - 4TET C78 146 3.490 3.886 -0.386 - 4TET C79 147 3.505 4.164 -0.118 - 4TET C80 148 3.557 4.295 -0.117 - 4TET C81 149 3.591 4.356 0.005 - 4TET C82 150 3.573 4.293 0.124 - 4TET C83 151 3.517 4.164 0.130 - 4TET C84 152 3.490 4.097 0.008 - 4TET C85 153 3.495 4.099 0.265 - 4TET N4 154 3.617 4.024 0.269 - 4TET C86 155 3.363 4.030 0.270 - 4TET C87 156 3.719 3.929 -0.100 - 4TET C88 157 3.795 3.850 -0.004 - 4TET H58 158 3.614 3.568 -0.012 - 4TET H59 159 3.487 3.689 -0.180 - 4TET H60 160 3.399 4.251 -0.337 - 4TET H61 161 3.270 4.197 -0.762 - 4TET H62 162 3.209 4.055 -0.676 - 4TET H63 163 3.377 4.057 -0.739 - 4TET H64 164 3.425 3.896 -0.587 - 4TET H65 165 3.527 3.783 -0.397 - 4TET H66 166 3.574 4.343 -0.214 - 4TET H67 167 3.632 4.456 0.003 - 4TET H68 168 3.611 4.342 0.212 - 4TET H69 169 3.446 3.999 0.018 - 4TET H70 170 3.496 4.176 0.342 - 4TET H71 171 3.619 3.933 0.225 - 4TET H72 172 3.332 4.020 0.375 - 4TET H73 173 3.365 3.930 0.226 - 4TET H74 174 3.285 4.096 0.228 - 4TET H75 175 3.758 4.029 -0.121 - 4TET H76 176 3.874 3.906 0.044 - 5CAP C89 177 3.581 2.780 0.784 - 5CAP O9 178 3.678 2.751 0.678 - 5CAP H77 179 3.579 2.887 0.804 - 5CAP H78 180 3.600 2.726 0.877 - 5CAP H79 181 3.483 2.741 0.754 - 6CAP C90 182 3.982 4.221 0.447 - 6CAP C91 183 3.843 4.181 0.507 - 6CAP C92 184 3.798 4.296 0.594 - 6CAP C93 185 3.863 4.060 0.602 - 6CAP O10 186 3.741 4.166 0.411 - 6CAP C94 187 3.733 4.054 0.338 - 6CAP O11 188 3.823 3.973 0.313 - 6CAP H80 189 3.974 4.309 0.382 - 6CAP H81 190 4.015 4.150 0.370 - 6CAP H82 191 4.058 4.234 0.525 - 6CAP H83 192 3.712 4.270 0.655 - 6CAP H84 193 3.776 4.383 0.532 - 6CAP H85 194 3.876 4.324 0.666 - 6CAP H86 195 3.924 3.981 0.557 - 6CAP H87 196 3.915 4.079 0.696 - 6CAP H88 197 3.764 4.018 0.622 - 4.31795 4.31795 4.31795 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114000.0 - 197 - 1TET C1 1 4.306 2.834 0.728 - 1TET O1 2 4.419 2.813 0.766 - 1TET C2 3 4.263 2.770 0.602 - 1TET C3 4 4.356 2.711 0.517 - 1TET C4 5 4.325 2.673 0.392 - 1TET C5 6 4.199 2.680 0.337 - 1TET C6 7 4.158 2.627 0.205 - 1TET C7 8 4.084 2.709 0.112 - 1TET C8 9 4.056 2.653 -0.015 - 1TET C9 10 4.092 2.521 -0.049 - 1TET O2 11 4.072 2.483 -0.183 - 1TET C10 12 4.106 2.348 -0.220 - 1TET C11 13 4.160 2.447 0.048 - 1TET C12 14 4.185 2.494 0.175 - 1TET C13 15 4.054 2.848 0.136 - 1TET C14 16 4.152 2.938 0.176 - 1TET C15 17 4.129 3.069 0.203 - 1TET C16 18 4.000 3.117 0.184 - 1TET C17 19 3.892 3.032 0.148 - 1TET C18 20 3.921 2.899 0.128 - 1TET C19 21 3.751 3.078 0.122 - 1TET N1 22 3.750 3.163 0.005 - 1TET C20 23 3.704 3.156 0.248 - 1TET C21 24 4.095 2.723 0.424 - 1TET C22 25 4.130 2.775 0.555 - 1TET H1 26 4.460 2.714 0.549 - 1TET H2 27 4.400 2.625 0.330 - 1TET H3 28 4.010 2.709 -0.096 - 1TET H4 29 4.106 2.355 -0.329 - 1TET H5 30 4.030 2.281 -0.181 - 1TET H6 31 4.202 2.320 -0.176 - 1TET H7 32 4.181 2.341 0.039 - 1TET H8 33 4.235 2.434 0.250 - 1TET H9 34 4.257 2.910 0.187 - 1TET H10 35 4.209 3.130 0.245 - 1TET H11 36 3.987 3.224 0.200 - 1TET H12 37 3.845 2.826 0.100 - 1TET H13 38 3.689 2.991 0.103 - 1TET H14 39 3.750 3.262 0.026 - 1TET H15 40 3.728 3.262 0.236 - 1TET H16 41 3.733 3.113 0.344 - 1TET H17 42 3.594 3.153 0.253 - 1TET H18 43 3.992 2.714 0.391 - 1TET H19 44 4.041 2.808 0.607 - 2TET C23 45 3.718 3.112 -0.119 - 2TET O3 46 3.699 2.994 -0.138 - 2TET C24 47 3.687 3.211 -0.230 - 2TET C25 48 3.730 3.342 -0.224 - 2TET C26 49 3.706 3.431 -0.325 - 2TET C27 50 3.638 3.389 -0.439 - 2TET C28 51 3.616 3.477 -0.554 - 2TET C29 52 3.718 3.541 -0.627 - 2TET C30 53 3.679 3.629 -0.735 - 2TET C31 54 3.541 3.647 -0.759 - 2TET O4 55 3.501 3.735 -0.858 - 2TET C32 56 3.594 3.778 -0.957 - 2TET C33 57 3.440 3.588 -0.688 - 2TET C34 58 3.480 3.500 -0.584 - 2TET C35 59 3.868 3.531 -0.600 - 2TET C36 60 3.921 3.400 -0.576 - 2TET C37 61 4.055 3.388 -0.563 - 2TET C38 62 4.137 3.500 -0.553 - 2TET C39 63 4.088 3.627 -0.583 - 2TET C40 64 3.948 3.646 -0.599 - 2TET C41 65 4.180 3.747 -0.590 - 2TET N2 66 4.184 3.801 -0.453 - 2TET C42 67 4.139 3.853 -0.680 - 2TET C43 68 3.585 3.259 -0.449 - 2TET C44 69 3.608 3.174 -0.344 - 2TET H20 70 3.785 3.377 -0.136 - 2TET H21 71 3.745 3.532 -0.317 - 2TET H22 72 3.758 3.686 -0.783 - 2TET H23 73 3.532 3.805 -1.041 - 2TET H24 74 3.660 3.698 -0.993 - 2TET H25 75 3.653 3.864 -0.925 - 2TET H26 76 3.335 3.601 -0.704 - 2TET H27 77 3.406 3.460 -0.517 - 2TET H28 78 3.854 3.315 -0.573 - 2TET H29 79 4.098 3.290 -0.542 - 2TET H30 80 4.244 3.493 -0.532 - 2TET H31 81 3.902 3.744 -0.613 - 2TET H32 82 4.280 3.709 -0.619 - 2TET H33 83 4.089 3.805 -0.414 - 2TET H34 84 4.055 3.907 -0.639 - 2TET H35 85 4.123 3.813 -0.782 - 2TET H36 86 4.223 3.923 -0.684 - 2TET H37 87 3.545 3.223 -0.542 - 2TET H38 88 3.570 3.073 -0.348 - 3TET C45 89 4.291 3.861 -0.393 - 3TET O5 90 4.395 3.859 -0.454 - 3TET C46 91 4.291 3.916 -0.256 - 3TET C47 92 4.409 3.960 -0.190 - 3TET C48 93 4.413 4.014 -0.061 - 3TET C49 94 4.299 4.020 0.014 - 3TET C50 95 4.317 4.067 0.151 - 3TET C51 96 4.264 3.995 0.263 - 3TET C52 97 4.255 4.056 0.388 - 3TET C53 98 4.298 4.191 0.403 - 3TET O6 99 4.279 4.250 0.525 - 3TET C54 100 4.282 4.396 0.528 - 3TET C55 101 4.355 4.253 0.292 - 3TET C56 102 4.364 4.192 0.170 - 3TET C57 103 4.219 3.858 0.255 - 3TET C58 104 4.301 3.751 0.213 - 3TET C59 105 4.267 3.619 0.228 - 3TET C60 106 4.140 3.586 0.263 - 3TET C61 107 4.052 3.686 0.301 - 3TET C62 108 4.094 3.823 0.302 - 3TET C63 109 3.908 3.640 0.323 - 3TET N3 110 3.834 3.713 0.224 - 3TET C64 111 3.859 3.683 0.464 - 3TET C65 112 4.179 3.970 -0.042 - 3TET C66 113 4.178 3.922 -0.172 - 3TET H39 114 4.497 3.937 -0.250 - 3TET H40 115 4.512 4.051 -0.033 - 3TET H41 116 4.217 4.001 0.473 - 3TET H42 117 4.234 4.426 0.621 - 3TET H43 118 4.221 4.430 0.442 - 3TET H44 119 4.380 4.445 0.520 - 3TET H45 120 4.385 4.356 0.303 - 3TET H46 121 4.414 4.248 0.092 - 3TET H47 122 4.393 3.771 0.159 - 3TET H48 123 4.339 3.544 0.195 - 3TET H49 124 4.114 3.481 0.273 - 3TET H50 125 4.024 3.895 0.345 - 3TET H51 126 3.899 3.530 0.316 - 3TET H52 127 3.830 3.814 0.241 - 3TET H53 128 3.849 3.792 0.469 - 3TET H54 129 3.932 3.648 0.537 - 3TET H55 130 3.761 3.643 0.490 - 3TET H56 131 4.086 3.976 0.012 - 3TET H57 132 4.081 3.892 -0.212 - 4TET C67 133 3.768 3.651 0.125 - 4TET O7 134 3.773 3.530 0.112 - 4TET C68 135 3.703 3.723 0.016 - 4TET C69 136 3.599 3.666 -0.058 - 4TET C70 137 3.535 3.740 -0.161 - 4TET C71 138 3.583 3.865 -0.202 - 4TET C72 139 3.514 3.929 -0.320 - 4TET C73 140 3.474 4.066 -0.317 - 4TET C74 141 3.409 4.116 -0.431 - 4TET C75 142 3.387 4.043 -0.545 - 4TET O8 143 3.341 4.097 -0.660 - 4TET C76 144 3.236 4.196 -0.664 - 4TET C77 145 3.427 3.913 -0.550 - 4TET C78 146 3.481 3.854 -0.440 - 4TET C79 147 3.504 4.169 -0.213 - 4TET C80 148 3.556 4.292 -0.247 - 4TET C81 149 3.591 4.384 -0.147 - 4TET C82 150 3.567 4.363 -0.011 - 4TET C83 151 3.510 4.239 0.025 - 4TET C84 152 3.487 4.144 -0.076 - 4TET C85 153 3.485 4.204 0.174 - 4TET N4 154 3.573 4.094 0.205 - 4TET C86 155 3.341 4.152 0.190 - 4TET C87 156 3.687 3.918 -0.130 - 4TET C88 157 3.748 3.852 -0.023 - 4TET H58 158 3.559 3.571 -0.025 - 4TET H59 159 3.448 3.697 -0.210 - 4TET H60 160 3.371 4.217 -0.432 - 4TET H61 161 3.217 4.225 -0.768 - 4TET H62 162 3.258 4.285 -0.604 - 4TET H63 163 3.145 4.150 -0.624 - 4TET H64 164 3.404 3.854 -0.638 - 4TET H65 165 3.496 3.747 -0.444 - 4TET H66 166 3.575 4.324 -0.350 - 4TET H67 167 3.640 4.474 -0.185 - 4TET H68 168 3.587 4.442 0.062 - 4TET H69 169 3.447 4.049 -0.041 - 4TET H70 170 3.507 4.289 0.237 - 4TET H71 171 3.542 4.004 0.168 - 4TET H72 172 3.313 4.160 0.295 - 4TET H73 173 3.328 4.051 0.151 - 4TET H74 174 3.266 4.219 0.146 - 4TET H75 175 3.723 4.014 -0.164 - 4TET H76 176 3.824 3.900 0.039 - 5CAP C89 177 4.269 3.002 0.898 - 5CAP O9 178 4.224 2.931 0.779 - 5CAP H77 179 4.355 3.063 0.872 - 5CAP H78 180 4.297 2.932 0.978 - 5CAP H79 181 4.184 3.058 0.938 - 6CAP C90 182 3.903 4.183 0.501 - 6CAP C91 183 3.855 4.250 0.374 - 6CAP C92 184 3.951 4.231 0.256 - 6CAP C93 185 3.841 4.400 0.405 - 6CAP O10 186 3.720 4.221 0.324 - 6CAP C94 187 3.688 4.103 0.271 - 6CAP O11 188 3.737 3.992 0.291 - 6CAP H80 189 3.997 4.224 0.535 - 6CAP H81 190 3.913 4.074 0.486 - 6CAP H82 191 3.826 4.196 0.578 - 6CAP H83 192 4.049 4.274 0.279 - 6CAP H84 193 3.924 4.274 0.158 - 6CAP H85 194 3.972 4.127 0.231 - 6CAP H86 195 3.778 4.427 0.489 - 6CAP H87 196 3.941 4.428 0.438 - 6CAP H88 197 3.811 4.456 0.316 - 4.32736 4.32736 4.32736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114200.0 - 197 - 1TET C1 1 4.371 3.070 0.695 - 1TET O1 2 4.492 3.072 0.713 - 1TET C2 3 4.311 2.968 0.596 - 1TET C3 4 4.403 2.884 0.530 - 1TET C4 5 4.353 2.797 0.432 - 1TET C5 6 4.222 2.783 0.404 - 1TET C6 7 4.166 2.703 0.293 - 1TET C7 8 4.073 2.752 0.201 - 1TET C8 9 4.014 2.666 0.104 - 1TET C9 10 4.064 2.537 0.082 - 1TET O2 11 4.018 2.471 -0.027 - 1TET C10 12 4.093 2.353 -0.060 - 1TET C11 13 4.158 2.490 0.181 - 1TET C12 14 4.209 2.571 0.279 - 1TET C13 15 4.047 2.895 0.176 - 1TET C14 16 4.142 2.999 0.177 - 1TET C15 17 4.113 3.130 0.145 - 1TET C16 18 3.984 3.165 0.108 - 1TET C17 19 3.880 3.067 0.110 - 1TET C18 20 3.911 2.938 0.141 - 1TET C19 21 3.734 3.099 0.069 - 1TET N1 22 3.729 3.183 -0.053 - 1TET C20 23 3.669 3.166 0.189 - 1TET C21 24 4.134 2.864 0.485 - 1TET C22 25 4.177 2.953 0.577 - 1TET H1 26 4.509 2.894 0.546 - 1TET H2 27 4.429 2.740 0.381 - 1TET H3 28 3.947 2.699 0.026 - 1TET H4 29 4.075 2.319 -0.162 - 1TET H5 30 4.060 2.271 0.005 - 1TET H6 31 4.200 2.374 -0.054 - 1TET H7 32 4.195 2.388 0.167 - 1TET H8 33 4.278 2.532 0.351 - 1TET H9 34 4.241 2.966 0.206 - 1TET H10 35 4.194 3.201 0.158 - 1TET H11 36 3.957 3.267 0.085 - 1TET H12 37 3.838 2.858 0.134 - 1TET H13 38 3.682 3.004 0.057 - 1TET H14 39 3.747 3.282 -0.043 - 1TET H15 40 3.701 3.270 0.192 - 1TET H16 41 3.702 3.121 0.282 - 1TET H17 42 3.560 3.162 0.182 - 1TET H18 43 4.028 2.852 0.471 - 1TET H19 44 4.110 3.013 0.638 - 2TET C23 45 3.668 3.139 -0.169 - 2TET O3 46 3.634 3.026 -0.181 - 2TET C24 47 3.643 3.234 -0.280 - 2TET C25 48 3.702 3.363 -0.285 - 2TET C26 49 3.686 3.453 -0.393 - 2TET C27 50 3.605 3.417 -0.498 - 2TET C28 51 3.588 3.512 -0.604 - 2TET C29 52 3.689 3.590 -0.653 - 2TET C30 53 3.667 3.690 -0.748 - 2TET C31 54 3.539 3.709 -0.793 - 2TET O4 55 3.522 3.810 -0.888 - 2TET C32 56 3.396 3.840 -0.943 - 2TET C33 57 3.429 3.633 -0.744 - 2TET C34 58 3.453 3.536 -0.646 - 2TET C35 59 3.837 3.567 -0.626 - 2TET C36 60 3.879 3.433 -0.625 - 2TET C37 61 4.018 3.409 -0.604 - 2TET C38 62 4.112 3.508 -0.598 - 2TET C39 63 4.067 3.641 -0.602 - 2TET C40 64 3.934 3.669 -0.621 - 2TET C41 65 4.174 3.748 -0.592 - 2TET N2 66 4.173 3.815 -0.460 - 2TET C42 67 4.178 3.849 -0.705 - 2TET C43 68 3.544 3.283 -0.500 - 2TET C44 69 3.566 3.204 -0.391 - 2TET H20 70 3.760 3.403 -0.202 - 2TET H21 71 3.726 3.553 -0.382 - 2TET H22 72 3.744 3.757 -0.784 - 2TET H23 73 3.405 3.910 -1.026 - 2TET H24 74 3.321 3.879 -0.872 - 2TET H25 75 3.355 3.747 -0.986 - 2TET H26 76 3.330 3.663 -0.778 - 2TET H27 77 3.371 3.477 -0.607 - 2TET H28 78 3.813 3.346 -0.625 - 2TET H29 79 4.062 3.310 -0.597 - 2TET H30 80 4.213 3.473 -0.578 - 2TET H31 81 3.902 3.773 -0.625 - 2TET H32 82 4.266 3.689 -0.602 - 2TET H33 83 4.097 3.783 -0.399 - 2TET H34 84 4.081 3.894 -0.726 - 2TET H35 85 4.211 3.788 -0.790 - 2TET H36 86 4.253 3.927 -0.686 - 2TET H37 87 3.479 3.249 -0.580 - 2TET H38 88 3.521 3.106 -0.394 - 3TET C45 89 4.293 3.861 -0.403 - 3TET O5 90 4.386 3.894 -0.477 - 3TET C46 91 4.297 3.904 -0.257 - 3TET C47 92 4.411 3.956 -0.202 - 3TET C48 93 4.414 4.001 -0.073 - 3TET C49 94 4.302 3.992 0.006 - 3TET C50 95 4.304 4.038 0.150 - 3TET C51 96 4.273 3.955 0.261 - 3TET C52 97 4.262 4.005 0.395 - 3TET C53 98 4.309 4.135 0.418 - 3TET O6 99 4.325 4.165 0.555 - 3TET C54 100 4.331 4.298 0.614 - 3TET C55 101 4.360 4.212 0.311 - 3TET C56 102 4.352 4.164 0.179 - 3TET C57 103 4.249 3.815 0.241 - 3TET C58 104 4.354 3.728 0.208 - 3TET C59 105 4.333 3.592 0.185 - 3TET C60 106 4.200 3.539 0.197 - 3TET C61 107 4.095 3.623 0.232 - 3TET C62 108 4.119 3.759 0.259 - 3TET C63 109 3.952 3.576 0.249 - 3TET N3 110 3.855 3.647 0.171 - 3TET C64 111 3.903 3.589 0.396 - 3TET C65 112 4.181 3.933 -0.047 - 3TET C66 113 4.180 3.889 -0.177 - 3TET H39 114 4.496 3.966 -0.269 - 3TET H40 115 4.505 4.049 -0.038 - 3TET H41 116 4.240 3.938 0.478 - 3TET H42 117 4.381 4.296 0.712 - 3TET H43 118 4.226 4.320 0.634 - 3TET H44 119 4.382 4.376 0.556 - 3TET H45 120 4.407 4.307 0.333 - 3TET H46 121 4.395 4.221 0.098 - 3TET H47 122 4.456 3.766 0.207 - 3TET H48 123 4.408 3.522 0.149 - 3TET H49 124 4.190 3.434 0.175 - 3TET H50 125 4.041 3.825 0.294 - 3TET H51 126 3.952 3.472 0.215 - 3TET H52 127 3.833 3.745 0.191 - 3TET H53 128 3.802 3.550 0.409 - 3TET H54 129 3.905 3.695 0.424 - 3TET H55 130 3.966 3.533 0.466 - 3TET H56 131 4.099 3.917 0.022 - 3TET H57 132 4.092 3.840 -0.215 - 4TET C67 133 3.790 3.602 0.061 - 4TET O7 134 3.784 3.480 0.048 - 4TET C68 135 3.736 3.697 -0.039 - 4TET C69 136 3.635 3.658 -0.125 - 4TET C70 137 3.572 3.738 -0.218 - 4TET C71 138 3.614 3.875 -0.219 - 4TET C72 139 3.550 3.964 -0.319 - 4TET C73 140 3.489 4.090 -0.288 - 4TET C74 141 3.427 4.155 -0.392 - 4TET C75 142 3.419 4.117 -0.525 - 4TET O8 143 3.355 4.198 -0.620 - 4TET C76 144 3.427 4.219 -0.746 - 4TET C77 145 3.473 3.993 -0.552 - 4TET C78 146 3.541 3.919 -0.454 - 4TET C79 147 3.488 4.149 -0.149 - 4TET C80 148 3.501 4.286 -0.141 - 4TET C81 149 3.495 4.346 -0.011 - 4TET C82 150 3.464 4.274 0.101 - 4TET C83 151 3.455 4.135 0.092 - 4TET C84 152 3.461 4.073 -0.034 - 4TET C85 153 3.429 4.051 0.222 - 4TET N4 154 3.538 3.954 0.227 - 4TET C86 155 3.291 3.980 0.227 - 4TET C87 156 3.715 3.919 -0.129 - 4TET C88 157 3.778 3.829 -0.044 - 4TET H58 158 3.586 3.561 -0.122 - 4TET H59 159 3.491 3.707 -0.284 - 4TET H60 160 3.386 4.253 -0.370 - 4TET H61 161 3.459 4.123 -0.787 - 4TET H62 162 3.509 4.289 -0.735 - 4TET H63 163 3.360 4.274 -0.814 - 4TET H64 164 3.455 3.937 -0.643 - 4TET H65 165 3.579 3.823 -0.485 - 4TET H66 166 3.528 4.346 -0.228 - 4TET H67 167 3.512 4.452 -0.000 - 4TET H68 168 3.465 4.318 0.199 - 4TET H69 169 3.440 3.967 -0.041 - 4TET H70 170 3.434 4.121 0.306 - 4TET H71 171 3.529 3.863 0.181 - 4TET H72 172 3.282 3.908 0.145 - 4TET H73 173 3.216 4.057 0.212 - 4TET H74 174 3.277 3.927 0.322 - 4TET H75 175 3.742 4.024 -0.136 - 4TET H76 176 3.860 3.865 0.018 - 5CAP C89 177 4.329 3.227 0.874 - 5CAP O9 178 4.283 3.142 0.766 - 5CAP H77 179 4.306 3.184 0.971 - 5CAP H78 180 4.287 3.328 0.863 - 5CAP H79 181 4.439 3.231 0.876 - 6CAP C90 182 3.879 4.037 0.491 - 6CAP C91 183 3.820 4.137 0.390 - 6CAP C92 184 3.922 4.154 0.274 - 6CAP C93 185 3.816 4.270 0.465 - 6CAP O10 186 3.693 4.106 0.332 - 6CAP C94 187 3.663 3.981 0.280 - 6CAP O11 188 3.727 3.881 0.281 - 6CAP H80 189 3.802 4.009 0.564 - 6CAP H81 190 3.964 4.085 0.540 - 6CAP H82 191 3.909 3.945 0.440 - 6CAP H83 192 3.926 4.064 0.210 - 6CAP H84 193 4.023 4.169 0.311 - 6CAP H85 194 3.891 4.228 0.199 - 6CAP H86 195 3.736 4.270 0.540 - 6CAP H87 196 3.910 4.288 0.517 - 6CAP H88 197 3.798 4.348 0.389 - 4.31972 4.31972 4.31972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114400.0 - 197 - 1TET C1 1 3.769 2.845 0.651 - 1TET O1 2 3.813 2.937 0.724 - 1TET C2 3 3.867 2.797 0.556 - 1TET C3 4 3.990 2.859 0.544 - 1TET C4 5 4.084 2.817 0.447 - 1TET C5 6 4.053 2.713 0.363 - 1TET C6 7 4.146 2.662 0.260 - 1TET C7 8 4.196 2.743 0.154 - 1TET C8 9 4.283 2.682 0.055 - 1TET C9 10 4.309 2.545 0.046 - 1TET O2 11 4.390 2.507 -0.056 - 1TET C10 12 4.388 2.364 -0.081 - 1TET C11 13 4.255 2.469 0.152 - 1TET C12 14 4.184 2.528 0.255 - 1TET C13 15 4.168 2.887 0.146 - 1TET C14 16 4.266 2.983 0.151 - 1TET C15 17 4.232 3.116 0.166 - 1TET C16 18 4.097 3.156 0.172 - 1TET C17 19 3.994 3.060 0.155 - 1TET C18 20 4.030 2.927 0.146 - 1TET C19 21 3.849 3.102 0.148 - 1TET N1 22 3.834 3.187 0.032 - 1TET C20 23 3.812 3.180 0.272 - 1TET C21 24 3.926 2.650 0.374 - 1TET C22 25 3.834 2.695 0.467 - 1TET H1 26 4.010 2.946 0.605 - 1TET H2 27 4.179 2.868 0.435 - 1TET H3 28 4.320 2.749 -0.022 - 1TET H4 29 4.444 2.311 -0.004 - 1TET H5 30 4.436 2.332 -0.175 - 1TET H6 31 4.286 2.324 -0.079 - 1TET H7 32 4.278 2.364 0.165 - 1TET H8 33 4.139 2.472 0.336 - 1TET H9 34 4.370 2.951 0.144 - 1TET H10 35 4.303 3.198 0.171 - 1TET H11 36 4.081 3.261 0.193 - 1TET H12 37 3.951 2.853 0.133 - 1TET H13 38 3.776 3.019 0.142 - 1TET H14 39 3.857 3.286 0.037 - 1TET H15 40 3.873 3.268 0.288 - 1TET H16 41 3.833 3.118 0.361 - 1TET H17 42 3.706 3.209 0.280 - 1TET H18 43 3.896 2.565 0.313 - 1TET H19 44 3.743 2.637 0.475 - 2TET C23 45 3.756 3.149 -0.079 - 2TET O3 46 3.736 3.029 -0.092 - 2TET C24 47 3.729 3.244 -0.188 - 2TET C25 48 3.790 3.363 -0.222 - 2TET C26 49 3.742 3.443 -0.327 - 2TET C27 50 3.639 3.398 -0.412 - 2TET C28 51 3.592 3.480 -0.527 - 2TET C29 52 3.666 3.565 -0.612 - 2TET C30 53 3.604 3.644 -0.713 - 2TET C31 54 3.466 3.624 -0.741 - 2TET O4 55 3.399 3.686 -0.841 - 2TET C32 56 3.450 3.809 -0.880 - 2TET C33 57 3.397 3.543 -0.662 - 2TET C34 58 3.454 3.482 -0.548 - 2TET C35 59 3.818 3.561 -0.608 - 2TET C36 60 3.884 3.437 -0.614 - 2TET C37 61 4.025 3.436 -0.615 - 2TET C38 62 4.098 3.557 -0.621 - 2TET C39 63 4.035 3.681 -0.619 - 2TET C40 64 3.892 3.685 -0.602 - 2TET C41 65 4.117 3.807 -0.622 - 2TET N2 66 4.125 3.873 -0.494 - 2TET C42 67 4.060 3.909 -0.720 - 2TET C43 68 3.578 3.278 -0.379 - 2TET C44 69 3.622 3.199 -0.273 - 2TET H20 70 3.864 3.403 -0.154 - 2TET H21 71 3.780 3.543 -0.341 - 2TET H22 72 3.665 3.711 -0.772 - 2TET H23 73 3.536 3.796 -0.947 - 2TET H24 74 3.471 3.880 -0.799 - 2TET H25 75 3.381 3.859 -0.950 - 2TET H26 76 3.289 3.533 -0.672 - 2TET H27 77 3.382 3.426 -0.488 - 2TET H28 78 3.840 3.338 -0.623 - 2TET H29 79 4.076 3.341 -0.601 - 2TET H30 80 4.205 3.545 -0.608 - 2TET H31 81 3.834 3.775 -0.594 - 2TET H32 82 4.219 3.791 -0.659 - 2TET H33 83 4.053 3.847 -0.425 - 2TET H34 84 3.954 3.898 -0.746 - 2TET H35 85 4.106 3.893 -0.817 - 2TET H36 86 4.077 4.013 -0.688 - 2TET H37 87 3.499 3.236 -0.442 - 2TET H38 88 3.578 3.101 -0.260 - 3TET C45 89 4.237 3.927 -0.444 - 3TET O5 90 4.325 3.964 -0.522 - 3TET C46 91 4.259 3.979 -0.309 - 3TET C47 92 4.174 3.958 -0.199 - 3TET C48 93 4.198 4.015 -0.069 - 3TET C49 94 4.318 4.078 -0.039 - 3TET C50 95 4.345 4.131 0.100 - 3TET C51 96 4.330 4.044 0.216 - 3TET C52 97 4.333 4.097 0.344 - 3TET C53 98 4.361 4.233 0.362 - 3TET O6 99 4.363 4.278 0.489 - 3TET C54 100 4.397 4.415 0.521 - 3TET C55 101 4.389 4.314 0.249 - 3TET C56 102 4.376 4.266 0.118 - 3TET C57 103 4.314 3.896 0.196 - 3TET C58 104 4.415 3.822 0.134 - 3TET C59 105 4.401 3.687 0.121 - 3TET C60 106 4.287 3.620 0.168 - 3TET C61 107 4.183 3.694 0.229 - 3TET C62 108 4.202 3.831 0.245 - 3TET C63 109 4.054 3.622 0.264 - 3TET N3 110 3.942 3.683 0.190 - 3TET C64 111 4.025 3.633 0.412 - 3TET C65 112 4.415 4.088 -0.141 - 3TET C66 113 4.384 4.043 -0.275 - 3TET H39 114 4.090 3.896 -0.223 - 3TET H40 115 4.114 4.014 0.000 - 3TET H41 116 4.322 4.031 0.429 - 3TET H42 117 4.397 4.426 0.629 - 3TET H43 118 4.332 4.491 0.477 - 3TET H44 119 4.500 4.435 0.487 - 3TET H45 120 4.418 4.418 0.263 - 3TET H46 121 4.384 4.335 0.035 - 3TET H47 122 4.496 3.877 0.087 - 3TET H48 123 4.485 3.633 0.080 - 3TET H49 124 4.287 3.511 0.160 - 3TET H50 125 4.124 3.893 0.286 - 3TET H51 126 4.064 3.514 0.247 - 3TET H52 127 3.921 3.781 0.207 - 3TET H53 128 4.044 3.731 0.457 - 3TET H54 129 4.093 3.561 0.459 - 3TET H55 130 3.923 3.602 0.433 - 3TET H56 131 4.506 4.138 -0.109 - 3TET H57 132 4.458 4.063 -0.351 - 4TET C67 133 3.856 3.614 0.104 - 4TET O7 134 3.875 3.494 0.089 - 4TET C68 135 3.784 3.696 0.002 - 4TET C69 136 3.671 3.640 -0.064 - 4TET C70 137 3.585 3.716 -0.144 - 4TET C71 138 3.614 3.851 -0.170 - 4TET C72 139 3.537 3.915 -0.277 - 4TET C73 140 3.487 4.047 -0.261 - 4TET C74 141 3.402 4.101 -0.363 - 4TET C75 142 3.355 4.032 -0.477 - 4TET O8 143 3.274 4.098 -0.569 - 4TET C76 144 3.198 4.015 -0.656 - 4TET C77 145 3.411 3.902 -0.490 - 4TET C78 146 3.501 3.847 -0.390 - 4TET C79 147 3.515 4.127 -0.138 - 4TET C80 148 3.557 4.259 -0.158 - 4TET C81 149 3.595 4.336 -0.050 - 4TET C82 150 3.573 4.280 0.081 - 4TET C83 151 3.515 4.154 0.103 - 4TET C84 152 3.485 4.075 -0.006 - 4TET C85 153 3.508 4.098 0.255 - 4TET N4 154 3.607 3.996 0.284 - 4TET C86 155 3.365 4.045 0.294 - 4TET C87 156 3.727 3.903 -0.109 - 4TET C88 157 3.805 3.832 -0.019 - 4TET H58 158 3.649 3.533 -0.064 - 4TET H59 159 3.502 3.669 -0.196 - 4TET H60 160 3.365 4.203 -0.355 - 4TET H61 161 3.258 3.978 -0.739 - 4TET H62 162 3.117 4.077 -0.693 - 4TET H63 163 3.156 3.927 -0.606 - 4TET H64 164 3.385 3.836 -0.572 - 4TET H65 165 3.538 3.749 -0.414 - 4TET H66 166 3.569 4.297 -0.260 - 4TET H67 167 3.634 4.437 -0.067 - 4TET H68 168 3.607 4.337 0.167 - 4TET H69 169 3.438 3.978 0.004 - 4TET H70 170 3.525 4.181 0.325 - 4TET H71 171 3.607 3.908 0.232 - 4TET H72 172 3.369 4.036 0.402 - 4TET H73 173 3.343 3.949 0.246 - 4TET H74 174 3.288 4.119 0.268 - 4TET H75 175 3.752 4.007 -0.128 - 4TET H76 176 3.883 3.888 0.033 - 5CAP C89 177 3.558 2.839 0.766 - 5CAP O9 178 3.644 2.796 0.660 - 5CAP H77 179 3.601 2.922 0.824 - 5CAP H78 180 3.536 2.754 0.832 - 5CAP H79 181 3.465 2.878 0.725 - 6CAP C90 182 3.968 4.192 0.190 - 6CAP C91 183 3.900 4.211 0.323 - 6CAP C92 184 3.887 4.360 0.340 - 6CAP C93 185 3.991 4.154 0.435 - 6CAP O10 186 3.765 4.163 0.339 - 6CAP C94 187 3.735 4.035 0.306 - 6CAP O11 188 3.813 3.939 0.287 - 6CAP H80 189 3.888 4.209 0.117 - 6CAP H81 190 4.002 4.088 0.181 - 6CAP H82 191 4.048 4.261 0.163 - 6CAP H83 192 3.843 4.384 0.437 - 6CAP H84 193 3.827 4.407 0.262 - 6CAP H85 194 3.990 4.399 0.335 - 6CAP H86 195 4.026 4.051 0.422 - 6CAP H87 196 4.075 4.223 0.445 - 6CAP H88 197 3.935 4.162 0.529 - 4.32548 4.32548 4.32548 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114600.0 - 197 - 1TET C1 1 4.206 2.782 0.818 - 1TET O1 2 4.105 2.821 0.884 - 1TET C2 3 4.201 2.793 0.674 - 1TET C3 4 4.075 2.802 0.604 - 1TET C4 5 4.077 2.818 0.468 - 1TET C5 6 4.201 2.818 0.395 - 1TET C6 7 4.208 2.823 0.251 - 1TET C7 8 4.137 2.908 0.165 - 1TET C8 9 4.153 2.898 0.025 - 1TET C9 10 4.231 2.801 -0.040 - 1TET O2 11 4.229 2.800 -0.171 - 1TET C10 12 4.240 2.669 -0.231 - 1TET C11 13 4.304 2.719 0.050 - 1TET C12 14 4.294 2.729 0.192 - 1TET C13 15 4.048 3.020 0.217 - 1TET C14 16 4.098 3.121 0.307 - 1TET C15 17 4.006 3.209 0.355 - 1TET C16 18 3.874 3.211 0.316 - 1TET C17 19 3.831 3.126 0.221 - 1TET C18 20 3.915 3.030 0.170 - 1TET C19 21 3.685 3.120 0.170 - 1TET N1 22 3.683 3.203 0.051 - 1TET C20 23 3.587 3.200 0.259 - 1TET C21 24 4.324 2.805 0.470 - 1TET C22 25 4.320 2.801 0.610 - 1TET H1 26 3.984 2.784 0.660 - 1TET H2 27 3.985 2.835 0.413 - 1TET H3 28 4.107 2.969 -0.043 - 1TET H4 29 4.166 2.599 -0.190 - 1TET H5 30 4.343 2.633 -0.221 - 1TET H6 31 4.230 2.674 -0.340 - 1TET H7 32 4.361 2.636 0.010 - 1TET H8 33 4.349 2.658 0.251 - 1TET H9 34 4.202 3.127 0.341 - 1TET H10 35 4.033 3.280 0.434 - 1TET H11 36 3.810 3.285 0.362 - 1TET H12 37 3.887 2.966 0.087 - 1TET H13 38 3.647 3.018 0.162 - 1TET H14 39 3.685 3.304 0.065 - 1TET H15 40 3.575 3.144 0.352 - 1TET H16 41 3.491 3.211 0.208 - 1TET H17 42 3.628 3.294 0.295 - 1TET H18 43 4.417 2.795 0.415 - 1TET H19 44 4.420 2.790 0.652 - 2TET C23 45 3.647 3.156 -0.072 - 2TET O3 46 3.621 3.032 -0.084 - 2TET C24 47 3.628 3.241 -0.187 - 2TET C25 48 3.703 3.361 -0.200 - 2TET C26 49 3.693 3.438 -0.322 - 2TET C27 50 3.606 3.396 -0.422 - 2TET C28 51 3.587 3.472 -0.550 - 2TET C29 52 3.700 3.529 -0.620 - 2TET C30 53 3.671 3.606 -0.731 - 2TET C31 54 3.541 3.646 -0.771 - 2TET O4 55 3.527 3.738 -0.876 - 2TET C32 56 3.397 3.752 -0.938 - 2TET C33 57 3.429 3.598 -0.697 - 2TET C34 58 3.455 3.509 -0.590 - 2TET C35 59 3.849 3.512 -0.591 - 2TET C36 60 3.901 3.387 -0.567 - 2TET C37 61 4.041 3.374 -0.568 - 2TET C38 62 4.121 3.491 -0.586 - 2TET C39 63 4.063 3.619 -0.601 - 2TET C40 64 3.930 3.626 -0.601 - 2TET C41 65 4.150 3.735 -0.608 - 2TET N2 66 4.144 3.808 -0.483 - 2TET C42 67 4.118 3.821 -0.729 - 2TET C43 68 3.532 3.279 -0.401 - 2TET C44 69 3.538 3.206 -0.286 - 2TET H20 70 3.777 3.392 -0.128 - 2TET H21 71 3.751 3.529 -0.338 - 2TET H22 72 3.750 3.642 -0.796 - 2TET H23 73 3.326 3.791 -0.864 - 2TET H24 74 3.361 3.658 -0.981 - 2TET H25 75 3.406 3.814 -1.027 - 2TET H26 76 3.326 3.620 -0.720 - 2TET H27 77 3.375 3.468 -0.528 - 2TET H28 78 3.834 3.302 -0.562 - 2TET H29 79 4.083 3.274 -0.558 - 2TET H30 80 4.228 3.480 -0.579 - 2TET H31 81 3.883 3.724 -0.608 - 2TET H32 82 4.254 3.703 -0.624 - 2TET H33 83 4.094 3.765 -0.405 - 2TET H34 84 4.027 3.876 -0.706 - 2TET H35 85 4.106 3.751 -0.812 - 2TET H36 86 4.197 3.895 -0.747 - 2TET H37 87 3.458 3.254 -0.477 - 2TET H38 88 3.468 3.123 -0.271 - 3TET C45 89 4.240 3.895 -0.442 - 3TET O5 90 4.326 3.939 -0.525 - 3TET C46 91 4.253 3.932 -0.300 - 3TET C47 92 4.137 3.914 -0.212 - 3TET C48 93 4.153 3.948 -0.076 - 3TET C49 94 4.275 3.993 -0.025 - 3TET C50 95 4.292 4.031 0.116 - 3TET C51 96 4.257 3.942 0.219 - 3TET C52 97 4.256 3.991 0.349 - 3TET C53 98 4.311 4.115 0.385 - 3TET O6 99 4.330 4.167 0.508 - 3TET C54 100 4.295 4.080 0.619 - 3TET C55 101 4.363 4.194 0.286 - 3TET C56 102 4.340 4.159 0.153 - 3TET C57 103 4.218 3.806 0.195 - 3TET C58 104 4.299 3.710 0.129 - 3TET C59 105 4.267 3.574 0.128 - 3TET C60 106 4.141 3.532 0.178 - 3TET C61 107 4.049 3.625 0.224 - 3TET C62 108 4.096 3.759 0.236 - 3TET C63 109 3.905 3.585 0.262 - 3TET N3 110 3.822 3.671 0.174 - 3TET C64 111 3.884 3.620 0.406 - 3TET C65 112 4.386 4.008 -0.110 - 3TET C66 113 4.375 3.970 -0.241 - 3TET H39 114 4.037 3.894 -0.251 - 3TET H40 115 4.067 3.950 -0.010 - 3TET H41 116 4.225 3.927 0.430 - 3TET H42 117 4.199 4.031 0.605 - 3TET H43 118 4.273 4.146 0.703 - 3TET H44 119 4.380 4.015 0.637 - 3TET H45 120 4.410 4.288 0.312 - 3TET H46 121 4.376 4.214 0.067 - 3TET H47 122 4.398 3.742 0.097 - 3TET H48 123 4.336 3.502 0.087 - 3TET H49 124 4.128 3.424 0.183 - 3TET H50 125 4.032 3.836 0.279 - 3TET H51 126 3.887 3.478 0.255 - 3TET H52 127 3.843 3.770 0.180 - 3TET H53 128 3.889 3.728 0.423 - 3TET H54 129 3.949 3.568 0.477 - 3TET H55 130 3.787 3.581 0.437 - 3TET H56 131 4.483 4.042 -0.074 - 3TET H57 132 4.458 3.977 -0.310 - 4TET C67 133 3.722 3.619 0.095 - 4TET O7 134 3.688 3.502 0.113 - 4TET C68 135 3.664 3.698 -0.015 - 4TET C69 136 3.553 3.662 -0.088 - 4TET C70 137 3.512 3.741 -0.199 - 4TET C71 138 3.584 3.853 -0.242 - 4TET C72 139 3.538 3.940 -0.352 - 4TET C73 140 3.533 4.077 -0.347 - 4TET C74 141 3.503 4.151 -0.461 - 4TET C75 142 3.478 4.093 -0.586 - 4TET O8 143 3.435 4.173 -0.687 - 4TET C76 144 3.511 4.179 -0.810 - 4TET C77 145 3.484 3.954 -0.593 - 4TET C78 146 3.512 3.884 -0.476 - 4TET C79 147 3.569 4.158 -0.228 - 4TET C80 148 3.638 4.278 -0.244 - 4TET C81 149 3.674 4.358 -0.136 - 4TET C82 150 3.637 4.325 -0.006 - 4TET C83 151 3.558 4.212 0.015 - 4TET C84 152 3.528 4.130 -0.094 - 4TET C85 153 3.500 4.178 0.151 - 4TET N4 154 3.570 4.059 0.194 - 4TET C86 155 3.348 4.163 0.151 - 4TET C87 156 3.696 3.884 -0.168 - 4TET C88 157 3.743 3.805 -0.062 - 4TET H58 158 3.494 3.578 -0.051 - 4TET H59 159 3.423 3.719 -0.258 - 4TET H60 160 3.498 4.260 -0.464 - 4TET H61 161 3.475 4.254 -0.881 - 4TET H62 162 3.514 4.082 -0.861 - 4TET H63 163 3.613 4.207 -0.784 - 4TET H64 164 3.477 3.901 -0.687 - 4TET H65 165 3.515 3.775 -0.483 - 4TET H66 166 3.667 4.307 -0.345 - 4TET H67 167 3.736 4.445 -0.154 - 4TET H68 168 3.666 4.385 0.080 - 4TET H69 169 3.472 4.041 -0.071 - 4TET H70 170 3.520 4.255 0.226 - 4TET H71 171 3.572 3.978 0.133 - 4TET H72 172 3.310 4.161 0.253 - 4TET H73 173 3.319 4.072 0.098 - 4TET H74 174 3.299 4.250 0.106 - 4TET H75 175 3.753 3.969 -0.202 - 4TET H76 176 3.837 3.845 -0.025 - 5CAP C89 177 4.326 2.702 1.011 - 5CAP O9 178 4.318 2.724 0.872 - 5CAP H77 179 4.337 2.796 1.065 - 5CAP H78 180 4.407 2.632 1.035 - 5CAP H79 181 4.234 2.661 1.053 - 6CAP C90 182 3.881 4.316 0.450 - 6CAP C91 183 3.855 4.171 0.392 - 6CAP C92 184 3.876 4.061 0.499 - 6CAP C93 185 3.957 4.151 0.273 - 6CAP O10 186 3.712 4.151 0.351 - 6CAP C94 187 3.682 4.053 0.270 - 6CAP O11 188 3.738 3.945 0.264 - 6CAP H80 189 3.794 4.365 0.492 - 6CAP H81 190 3.923 4.381 0.372 - 6CAP H82 191 3.960 4.309 0.525 - 6CAP H83 192 3.801 4.066 0.579 - 6CAP H84 193 3.972 4.076 0.550 - 6CAP H85 194 3.872 3.963 0.452 - 6CAP H86 195 4.056 4.185 0.302 - 6CAP H87 196 3.962 4.048 0.239 - 6CAP H88 197 3.926 4.219 0.194 - 4.31514 4.31514 4.31514 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114800.0 - 197 - 1TET C1 1 4.359 2.901 0.733 - 1TET O1 2 4.468 2.856 0.761 - 1TET C2 3 4.297 2.835 0.613 - 1TET C3 4 4.372 2.747 0.532 - 1TET C4 5 4.318 2.689 0.420 - 1TET C5 6 4.184 2.713 0.375 - 1TET C6 7 4.140 2.669 0.240 - 1TET C7 8 4.082 2.759 0.144 - 1TET C8 9 4.041 2.698 0.018 - 1TET C9 10 4.059 2.560 -0.005 - 1TET O2 11 4.014 2.496 -0.119 - 1TET C10 12 3.939 2.568 -0.217 - 1TET C11 13 4.108 2.478 0.099 - 1TET C12 14 4.154 2.530 0.220 - 1TET C13 15 4.060 2.906 0.164 - 1TET C14 16 4.158 2.995 0.209 - 1TET C15 17 4.129 3.134 0.228 - 1TET C16 18 4.000 3.185 0.199 - 1TET C17 19 3.905 3.095 0.150 - 1TET C18 20 3.931 2.958 0.137 - 1TET C19 21 3.759 3.138 0.118 - 1TET N1 22 3.748 3.216 -0.011 - 1TET C20 23 3.698 3.213 0.237 - 1TET C21 24 4.111 2.812 0.457 - 1TET C22 25 4.164 2.858 0.578 - 1TET H1 26 4.474 2.729 0.563 - 1TET H2 27 4.388 2.624 0.368 - 1TET H3 28 4.010 2.771 -0.056 - 1TET H4 29 3.849 2.612 -0.173 - 1TET H5 30 3.911 2.486 -0.282 - 1TET H6 31 3.998 2.642 -0.272 - 1TET H7 32 4.109 2.369 0.089 - 1TET H8 33 4.180 2.468 0.304 - 1TET H9 34 4.260 2.964 0.235 - 1TET H10 35 4.214 3.193 0.263 - 1TET H11 36 3.972 3.288 0.218 - 1TET H12 37 3.848 2.894 0.109 - 1TET H13 38 3.694 3.051 0.104 - 1TET H14 39 3.799 3.303 -0.014 - 1TET H15 40 3.744 3.310 0.252 - 1TET H16 41 3.702 3.147 0.324 - 1TET H17 42 3.593 3.236 0.217 - 1TET H18 43 4.017 2.850 0.420 - 1TET H19 44 4.098 2.919 0.638 - 2TET C23 45 3.656 3.186 -0.115 - 2TET O3 46 3.587 3.083 -0.096 - 2TET C24 47 3.650 3.265 -0.245 - 2TET C25 48 3.718 3.384 -0.254 - 2TET C26 49 3.708 3.468 -0.367 - 2TET C27 50 3.630 3.430 -0.480 - 2TET C28 51 3.607 3.522 -0.588 - 2TET C29 52 3.715 3.582 -0.664 - 2TET C30 53 3.684 3.665 -0.774 - 2TET C31 54 3.550 3.687 -0.810 - 2TET O4 55 3.510 3.764 -0.922 - 2TET C32 56 3.605 3.844 -0.996 - 2TET C33 57 3.453 3.622 -0.745 - 2TET C34 58 3.472 3.545 -0.629 - 2TET C35 59 3.854 3.550 -0.645 - 2TET C36 60 3.898 3.418 -0.656 - 2TET C37 61 4.031 3.384 -0.649 - 2TET C38 62 4.126 3.484 -0.638 - 2TET C39 63 4.089 3.619 -0.622 - 2TET C40 64 3.949 3.648 -0.620 - 2TET C41 65 4.192 3.726 -0.610 - 2TET N2 66 4.186 3.780 -0.476 - 2TET C42 67 4.169 3.833 -0.715 - 2TET C43 68 3.565 3.306 -0.476 - 2TET C44 69 3.576 3.230 -0.357 - 2TET H20 70 3.771 3.430 -0.172 - 2TET H21 71 3.757 3.565 -0.374 - 2TET H22 72 3.757 3.707 -0.842 - 2TET H23 73 3.543 3.921 -1.041 - 2TET H24 74 3.671 3.788 -1.063 - 2TET H25 75 3.673 3.898 -0.930 - 2TET H26 76 3.356 3.633 -0.793 - 2TET H27 77 3.395 3.486 -0.581 - 2TET H28 78 3.822 3.342 -0.669 - 2TET H29 79 4.053 3.281 -0.669 - 2TET H30 80 4.232 3.460 -0.641 - 2TET H31 81 3.920 3.753 -0.616 - 2TET H32 82 4.285 3.674 -0.633 - 2TET H33 83 4.110 3.750 -0.415 - 2TET H34 84 4.248 3.910 -0.721 - 2TET H35 85 4.079 3.893 -0.697 - 2TET H36 86 4.161 3.779 -0.810 - 2TET H37 87 3.511 3.262 -0.560 - 2TET H38 88 3.527 3.133 -0.363 - 3TET C45 89 4.292 3.846 -0.424 - 3TET O5 90 4.390 3.868 -0.489 - 3TET C46 91 4.294 3.886 -0.276 - 3TET C47 92 4.414 3.942 -0.222 - 3TET C48 93 4.416 3.986 -0.085 - 3TET C49 94 4.302 3.975 -0.005 - 3TET C50 95 4.294 4.040 0.126 - 3TET C51 96 4.245 3.978 0.240 - 3TET C52 97 4.231 4.045 0.364 - 3TET C53 98 4.261 4.180 0.377 - 3TET O6 99 4.245 4.232 0.502 - 3TET C54 100 4.312 4.357 0.517 - 3TET C55 101 4.305 4.244 0.259 - 3TET C56 102 4.321 4.177 0.141 - 3TET C57 103 4.217 3.834 0.241 - 3TET C58 104 4.316 3.741 0.216 - 3TET C59 105 4.295 3.607 0.236 - 3TET C60 106 4.172 3.559 0.271 - 3TET C61 107 4.068 3.649 0.292 - 3TET C62 108 4.094 3.789 0.277 - 3TET C63 109 3.928 3.601 0.333 - 3TET N3 110 3.832 3.659 0.243 - 3TET C64 111 3.916 3.651 0.477 - 3TET C65 112 4.191 3.916 -0.063 - 3TET C66 113 4.182 3.869 -0.196 - 3TET H39 114 4.501 3.953 -0.285 - 3TET H40 115 4.502 4.034 -0.041 - 3TET H41 116 4.194 3.992 0.450 - 3TET H42 117 4.417 4.342 0.489 - 3TET H43 118 4.315 4.393 0.620 - 3TET H44 119 4.278 4.432 0.445 - 3TET H45 120 4.330 4.350 0.264 - 3TET H46 121 4.347 4.230 0.049 - 3TET H47 122 4.408 3.782 0.178 - 3TET H48 123 4.383 3.548 0.211 - 3TET H49 124 4.147 3.453 0.275 - 3TET H50 125 4.008 3.852 0.300 - 3TET H51 126 3.915 3.491 0.328 - 3TET H52 127 3.791 3.749 0.268 - 3TET H53 128 3.834 3.596 0.524 - 3TET H54 129 3.894 3.758 0.478 - 3TET H55 130 4.009 3.626 0.530 - 3TET H56 131 4.100 3.903 -0.004 - 3TET H57 132 4.085 3.833 -0.226 - 4TET C67 133 3.800 3.610 0.114 - 4TET O7 134 3.848 3.501 0.080 - 4TET C68 135 3.730 3.686 0.013 - 4TET C69 136 3.632 3.625 -0.060 - 4TET C70 137 3.557 3.684 -0.159 - 4TET C71 138 3.595 3.820 -0.188 - 4TET C72 139 3.512 3.898 -0.287 - 4TET C73 140 3.480 4.036 -0.271 - 4TET C74 141 3.413 4.108 -0.376 - 4TET C75 142 3.394 4.045 -0.505 - 4TET O8 143 3.351 4.121 -0.613 - 4TET C76 144 3.425 4.121 -0.735 - 4TET C77 145 3.435 3.910 -0.517 - 4TET C78 146 3.476 3.834 -0.406 - 4TET C79 147 3.498 4.112 -0.149 - 4TET C80 148 3.565 4.234 -0.155 - 4TET C81 149 3.587 4.307 -0.032 - 4TET C82 150 3.547 4.263 0.091 - 4TET C83 151 3.477 4.143 0.096 - 4TET C84 152 3.453 4.071 -0.021 - 4TET C85 153 3.440 4.086 0.234 - 4TET N4 154 3.544 3.989 0.264 - 4TET C86 155 3.306 4.027 0.253 - 4TET C87 156 3.695 3.883 -0.119 - 4TET C88 157 3.761 3.819 -0.019 - 4TET H58 158 3.601 3.523 -0.039 - 4TET H59 159 3.474 3.644 -0.216 - 4TET H60 160 3.387 4.212 -0.360 - 4TET H61 161 3.532 4.117 -0.716 - 4TET H62 162 3.408 4.219 -0.782 - 4TET H63 163 3.403 4.037 -0.800 - 4TET H64 164 3.413 3.855 -0.608 - 4TET H65 165 3.501 3.729 -0.414 - 4TET H66 166 3.594 4.283 -0.248 - 4TET H67 167 3.633 4.406 -0.038 - 4TET H68 168 3.569 4.325 0.177 - 4TET H69 169 3.395 3.980 -0.011 - 4TET H70 170 3.436 4.165 0.310 - 4TET H71 171 3.555 3.910 0.200 - 4TET H72 172 3.285 3.937 0.196 - 4TET H73 173 3.232 4.101 0.221 - 4TET H74 174 3.293 4.007 0.360 - 4TET H75 175 3.730 3.983 -0.147 - 4TET H76 176 3.827 3.877 0.044 - 5CAP C89 177 4.365 3.067 0.898 - 5CAP O9 178 4.298 3.010 0.784 - 5CAP H77 179 4.307 3.150 0.940 - 5CAP H78 180 4.461 3.109 0.867 - 5CAP H79 181 4.383 2.993 0.978 - 6CAP C90 182 3.896 4.148 0.497 - 6CAP C91 183 3.811 4.206 0.386 - 6CAP C92 184 3.894 4.205 0.263 - 6CAP C93 185 3.779 4.353 0.421 - 6CAP O10 186 3.681 4.138 0.378 - 6CAP C94 187 3.671 4.019 0.313 - 6CAP O11 188 3.754 3.933 0.306 - 6CAP H80 189 3.982 4.204 0.533 - 6CAP H81 190 3.932 4.051 0.462 - 6CAP H82 191 3.829 4.130 0.582 - 6CAP H83 192 3.985 4.265 0.272 - 6CAP H84 193 3.841 4.234 0.171 - 6CAP H85 194 3.924 4.101 0.240 - 6CAP H86 195 3.872 4.411 0.427 - 6CAP H87 196 3.720 4.395 0.340 - 6CAP H88 197 3.727 4.362 0.516 - 4.32432 4.32432 4.32432 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 115000.0 - 197 - 1TET C1 1 4.252 2.865 0.716 - 1TET O1 2 4.346 2.803 0.770 - 1TET C2 3 4.206 2.833 0.584 - 1TET C3 4 4.285 2.753 0.499 - 1TET C4 5 4.234 2.705 0.378 - 1TET C5 6 4.108 2.740 0.336 - 1TET C6 7 4.063 2.684 0.202 - 1TET C7 8 4.011 2.768 0.097 - 1TET C8 9 3.971 2.711 -0.021 - 1TET C9 10 3.989 2.571 -0.048 - 1TET O2 11 3.961 2.497 -0.161 - 1TET C10 12 3.904 2.567 -0.274 - 1TET C11 13 4.040 2.490 0.062 - 1TET C12 14 4.073 2.549 0.183 - 1TET C13 15 4.002 2.906 0.108 - 1TET C14 16 4.111 2.990 0.137 - 1TET C15 17 4.096 3.126 0.157 - 1TET C16 18 3.973 3.184 0.153 - 1TET C17 19 3.864 3.106 0.120 - 1TET C18 20 3.878 2.967 0.098 - 1TET C19 21 3.732 3.171 0.100 - 1TET N1 22 3.731 3.271 -0.005 - 1TET C20 23 3.678 3.224 0.233 - 1TET C21 24 4.031 2.819 0.420 - 1TET C22 25 4.077 2.864 0.539 - 1TET H1 26 4.385 2.731 0.536 - 1TET H2 27 4.297 2.641 0.317 - 1TET H3 28 3.932 2.773 -0.101 - 1TET H4 29 3.890 2.499 -0.357 - 1TET H5 30 3.966 2.654 -0.300 - 1TET H6 31 3.809 2.612 -0.241 - 1TET H7 32 4.065 2.388 0.037 - 1TET H8 33 4.114 2.476 0.252 - 1TET H9 34 4.207 2.941 0.147 - 1TET H10 35 4.189 3.179 0.180 - 1TET H11 36 3.967 3.291 0.173 - 1TET H12 37 3.787 2.910 0.077 - 1TET H13 38 3.659 3.093 0.075 - 1TET H14 39 3.797 3.347 0.015 - 1TET H15 40 3.704 3.160 0.318 - 1TET H16 41 3.569 3.219 0.231 - 1TET H17 42 3.711 3.326 0.248 - 1TET H18 43 3.932 2.842 0.379 - 1TET H19 44 4.008 2.908 0.611 - 2TET C23 45 3.670 3.251 -0.123 - 2TET O3 46 3.606 3.148 -0.138 - 2TET C24 47 3.678 3.344 -0.236 - 2TET C25 48 3.762 3.459 -0.233 - 2TET C26 49 3.770 3.543 -0.339 - 2TET C27 50 3.701 3.516 -0.457 - 2TET C28 51 3.705 3.595 -0.577 - 2TET C29 52 3.830 3.609 -0.650 - 2TET C30 53 3.826 3.680 -0.767 - 2TET C31 54 3.706 3.739 -0.818 - 2TET O4 55 3.723 3.825 -0.919 - 2TET C32 56 3.613 3.898 -0.971 - 2TET C33 57 3.590 3.726 -0.741 - 2TET C34 58 3.588 3.653 -0.623 - 2TET C35 59 3.959 3.558 -0.600 - 2TET C36 60 3.970 3.422 -0.578 - 2TET C37 61 4.096 3.372 -0.540 - 2TET C38 62 4.209 3.450 -0.522 - 2TET C39 63 4.200 3.586 -0.546 - 2TET C40 64 4.075 3.636 -0.587 - 2TET C41 65 4.324 3.677 -0.542 - 2TET N2 66 4.303 3.783 -0.443 - 2TET C42 67 4.339 3.729 -0.679 - 2TET C43 68 3.610 3.407 -0.461 - 2TET C44 69 3.600 3.319 -0.351 - 2TET H20 70 3.819 3.481 -0.144 - 2TET H21 71 3.834 3.631 -0.326 - 2TET H22 72 3.917 3.698 -0.824 - 2TET H23 73 3.526 3.833 -0.991 - 2TET H24 74 3.643 3.950 -1.062 - 2TET H25 75 3.572 3.974 -0.903 - 2TET H26 76 3.500 3.778 -0.772 - 2TET H27 77 3.492 3.652 -0.574 - 2TET H28 78 3.891 3.353 -0.606 - 2TET H29 79 4.110 3.265 -0.526 - 2TET H30 80 4.303 3.409 -0.485 - 2TET H31 81 4.069 3.742 -0.608 - 2TET H32 82 4.412 3.616 -0.520 - 2TET H33 83 4.211 3.785 -0.400 - 2TET H34 84 4.446 3.738 -0.701 - 2TET H35 85 4.283 3.821 -0.697 - 2TET H36 86 4.304 3.657 -0.753 - 2TET H37 87 3.547 3.387 -0.547 - 2TET H38 88 3.528 3.238 -0.348 - 3TET C45 89 4.408 3.849 -0.378 - 3TET O5 90 4.522 3.823 -0.414 - 3TET C46 91 4.389 3.938 -0.262 - 3TET C47 92 4.496 4.011 -0.213 - 3TET C48 93 4.489 4.077 -0.090 - 3TET C49 94 4.370 4.073 -0.009 - 3TET C50 95 4.361 4.129 0.125 - 3TET C51 96 4.329 4.046 0.240 - 3TET C52 97 4.303 4.107 0.368 - 3TET C53 98 4.328 4.245 0.382 - 3TET O6 99 4.315 4.312 0.501 - 3TET C54 100 4.290 4.227 0.621 - 3TET C55 101 4.365 4.322 0.268 - 3TET C56 102 4.378 4.268 0.145 - 3TET C57 103 4.308 3.904 0.230 - 3TET C58 104 4.409 3.818 0.183 - 3TET C59 105 4.392 3.676 0.182 - 3TET C60 106 4.267 3.628 0.218 - 3TET C61 107 4.161 3.711 0.258 - 3TET C62 108 4.182 3.849 0.270 - 3TET C63 109 4.019 3.655 0.282 - 3TET N3 110 3.927 3.703 0.179 - 3TET C64 111 3.970 3.689 0.422 - 3TET C65 112 4.263 4.012 -0.063 - 3TET C66 113 4.270 3.937 -0.189 - 3TET H39 114 4.589 4.015 -0.268 - 3TET H40 115 4.584 4.120 -0.056 - 3TET H41 116 4.289 4.036 0.449 - 3TET H42 117 4.283 4.296 0.706 - 3TET H43 118 4.359 4.145 0.639 - 3TET H44 119 4.186 4.193 0.614 - 3TET H45 120 4.374 4.430 0.280 - 3TET H46 121 4.398 4.325 0.054 - 3TET H47 122 4.505 3.860 0.155 - 3TET H48 123 4.472 3.609 0.153 - 3TET H49 124 4.253 3.520 0.208 - 3TET H50 125 4.096 3.911 0.290 - 3TET H51 126 4.028 3.546 0.278 - 3TET H52 127 3.894 3.800 0.188 - 3TET H53 128 3.928 3.791 0.429 - 3TET H54 129 4.047 3.690 0.501 - 3TET H55 130 3.901 3.610 0.452 - 3TET H56 131 4.177 4.005 0.003 - 3TET H57 132 4.184 3.880 -0.223 - 4TET C67 133 3.850 3.625 0.104 - 4TET O7 134 3.863 3.505 0.110 - 4TET C68 135 3.741 3.680 0.031 - 4TET C69 136 3.626 3.603 0.025 - 4TET C70 137 3.516 3.650 -0.041 - 4TET C71 138 3.518 3.768 -0.113 - 4TET C72 139 3.402 3.808 -0.201 - 4TET C73 140 3.354 3.942 -0.215 - 4TET C74 141 3.251 3.962 -0.303 - 4TET C75 142 3.193 3.850 -0.377 - 4TET O8 143 3.086 3.878 -0.465 - 4TET C76 144 2.988 3.780 -0.475 - 4TET C77 145 3.243 3.723 -0.367 - 4TET C78 146 3.351 3.704 -0.283 - 4TET C79 147 3.399 4.052 -0.128 - 4TET C80 148 3.424 4.186 -0.175 - 4TET C81 149 3.464 4.283 -0.083 - 4TET C82 150 3.475 4.251 0.053 - 4TET C83 151 3.454 4.119 0.100 - 4TET C84 152 3.407 4.022 0.007 - 4TET C85 153 3.475 4.078 0.242 - 4TET N4 154 3.597 3.996 0.252 - 4TET C86 155 3.352 4.004 0.297 - 4TET C87 156 3.637 3.844 -0.117 - 4TET C88 157 3.751 3.803 -0.042 - 4TET H58 158 3.613 3.506 0.072 - 4TET H59 159 3.425 3.591 -0.040 - 4TET H60 160 3.207 4.057 -0.330 - 4TET H61 161 2.899 3.815 -0.529 - 4TET H62 162 2.950 3.755 -0.375 - 4TET H63 163 3.025 3.693 -0.529 - 4TET H64 164 3.206 3.629 -0.407 - 4TET H65 165 3.399 3.606 -0.280 - 4TET H66 166 3.415 4.206 -0.281 - 4TET H67 167 3.478 4.383 -0.119 - 4TET H68 168 3.511 4.332 0.114 - 4TET H69 169 3.382 3.922 0.041 - 4TET H70 170 3.492 4.169 0.300 - 4TET H71 171 3.593 3.904 0.208 - 4TET H72 172 3.262 4.065 0.293 - 4TET H73 173 3.369 3.979 0.402 - 4TET H74 174 3.343 3.911 0.241 - 4TET H75 175 3.656 3.934 -0.172 - 4TET H76 176 3.841 3.864 -0.034 - 5CAP C89 177 4.213 2.997 0.908 - 5CAP O9 178 4.179 2.966 0.775 - 5CAP H77 179 4.162 3.091 0.930 - 5CAP H78 180 4.320 3.011 0.926 - 5CAP H79 181 4.166 2.920 0.969 - 6CAP C90 182 3.972 4.210 0.312 - 6CAP C91 183 3.856 4.252 0.227 - 6CAP C92 184 3.877 4.243 0.075 - 6CAP C93 185 3.833 4.394 0.265 - 6CAP O10 186 3.729 4.192 0.257 - 6CAP C94 187 3.723 4.055 0.244 - 6CAP O11 188 3.815 3.980 0.214 - 6CAP H80 189 4.063 4.270 0.299 - 6CAP H81 190 4.007 4.111 0.286 - 6CAP H82 191 3.947 4.206 0.418 - 6CAP H83 192 3.959 4.309 0.043 - 6CAP H84 193 3.792 4.273 0.014 - 6CAP H85 194 3.901 4.143 0.039 - 6CAP H86 195 3.917 4.452 0.224 - 6CAP H87 196 3.739 4.427 0.219 - 6CAP H88 197 3.832 4.417 0.372 - 4.32465 4.32465 4.32465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 115200.0 - 197 - 1TET C1 1 4.339 2.869 0.695 - 1TET O1 2 4.254 2.883 0.783 - 1TET C2 3 4.289 2.840 0.558 - 1TET C3 4 4.153 2.847 0.529 - 1TET C4 5 4.099 2.802 0.406 - 1TET C5 6 4.193 2.758 0.309 - 1TET C6 7 4.148 2.717 0.175 - 1TET C7 8 4.060 2.801 0.098 - 1TET C8 9 4.020 2.752 -0.027 - 1TET C9 10 4.054 2.629 -0.082 - 1TET O2 11 3.997 2.593 -0.204 - 1TET C10 12 4.038 2.472 -0.268 - 1TET C11 13 4.145 2.543 -0.006 - 1TET C12 14 4.198 2.600 0.113 - 1TET C13 15 4.014 2.936 0.133 - 1TET C14 16 4.108 3.035 0.169 - 1TET C15 17 4.066 3.157 0.211 - 1TET C16 18 3.931 3.193 0.209 - 1TET C17 19 3.837 3.103 0.169 - 1TET C18 20 3.880 2.972 0.138 - 1TET C19 21 3.686 3.131 0.158 - 1TET N1 22 3.672 3.214 0.038 - 1TET C20 23 3.614 3.199 0.273 - 1TET C21 24 4.327 2.749 0.338 - 1TET C22 25 4.380 2.795 0.461 - 1TET H1 26 4.086 2.899 0.598 - 1TET H2 27 3.994 2.807 0.380 - 1TET H3 28 3.947 2.801 -0.091 - 1TET H4 29 3.999 2.464 -0.370 - 1TET H5 30 4.009 2.390 -0.203 - 1TET H6 31 4.147 2.469 -0.277 - 1TET H7 32 4.183 2.451 -0.048 - 1TET H8 33 4.268 2.536 0.166 - 1TET H9 34 4.213 3.005 0.155 - 1TET H10 35 4.132 3.237 0.242 - 1TET H11 36 3.904 3.291 0.248 - 1TET H12 37 3.808 2.901 0.098 - 1TET H13 38 3.628 3.038 0.147 - 1TET H14 39 3.741 3.289 0.031 - 1TET H15 40 3.594 3.137 0.360 - 1TET H16 41 3.521 3.243 0.235 - 1TET H17 42 3.683 3.279 0.300 - 1TET H18 43 4.400 2.711 0.268 - 1TET H19 44 4.487 2.792 0.477 - 2TET C23 45 3.599 3.183 -0.076 - 2TET O3 46 3.514 3.098 -0.058 - 2TET C24 47 3.615 3.260 -0.204 - 2TET C25 48 3.704 3.369 -0.220 - 2TET C26 49 3.707 3.440 -0.334 - 2TET C27 50 3.626 3.407 -0.444 - 2TET C28 51 3.633 3.486 -0.565 - 2TET C29 52 3.753 3.530 -0.629 - 2TET C30 53 3.747 3.612 -0.739 - 2TET C31 54 3.622 3.654 -0.790 - 2TET O4 55 3.602 3.735 -0.899 - 2TET C32 56 3.684 3.847 -0.899 - 2TET C33 57 3.502 3.609 -0.729 - 2TET C34 58 3.506 3.532 -0.613 - 2TET C35 59 3.895 3.486 -0.586 - 2TET C36 60 3.922 3.353 -0.551 - 2TET C37 61 4.053 3.314 -0.518 - 2TET C38 62 4.156 3.410 -0.514 - 2TET C39 63 4.130 3.545 -0.552 - 2TET C40 64 3.992 3.582 -0.581 - 2TET C41 65 4.243 3.642 -0.569 - 2TET N2 66 4.234 3.740 -0.464 - 2TET C42 67 4.266 3.702 -0.717 - 2TET C43 68 3.537 3.301 -0.434 - 2TET C44 69 3.527 3.233 -0.311 - 2TET H20 70 3.773 3.408 -0.145 - 2TET H21 71 3.764 3.532 -0.341 - 2TET H22 72 3.839 3.633 -0.793 - 2TET H23 73 3.701 3.883 -0.797 - 2TET H24 74 3.634 3.932 -0.947 - 2TET H25 75 3.776 3.835 -0.958 - 2TET H26 76 3.411 3.643 -0.777 - 2TET H27 77 3.413 3.511 -0.560 - 2TET H28 78 3.844 3.278 -0.564 - 2TET H29 79 4.061 3.207 -0.502 - 2TET H30 80 4.254 3.373 -0.488 - 2TET H31 81 3.967 3.682 -0.617 - 2TET H32 82 4.332 3.579 -0.552 - 2TET H33 83 4.143 3.763 -0.423 - 2TET H34 84 4.184 3.767 -0.748 - 2TET H35 85 4.283 3.618 -0.787 - 2TET H36 86 4.358 3.759 -0.709 - 2TET H37 87 3.468 3.285 -0.516 - 2TET H38 88 3.455 3.153 -0.301 - 3TET C45 89 4.343 3.792 -0.400 - 3TET O5 90 4.454 3.773 -0.449 - 3TET C46 91 4.323 3.861 -0.268 - 3TET C47 92 4.205 3.850 -0.196 - 3TET C48 93 4.188 3.923 -0.074 - 3TET C49 94 4.287 4.001 -0.020 - 3TET C50 95 4.273 4.079 0.103 - 3TET C51 96 4.228 4.014 0.222 - 3TET C52 97 4.230 4.091 0.340 - 3TET C53 98 4.282 4.220 0.347 - 3TET O6 99 4.276 4.285 0.468 - 3TET C54 100 4.315 4.420 0.473 - 3TET C55 101 4.316 4.286 0.228 - 3TET C56 102 4.309 4.212 0.105 - 3TET C57 103 4.191 3.869 0.234 - 3TET C58 104 4.281 3.775 0.187 - 3TET C59 105 4.248 3.637 0.187 - 3TET C60 106 4.128 3.603 0.241 - 3TET C61 107 4.034 3.692 0.293 - 3TET C62 108 4.069 3.827 0.284 - 3TET C63 109 3.905 3.638 0.348 - 3TET N3 110 3.797 3.689 0.269 - 3TET C64 111 3.889 3.690 0.496 - 3TET C65 112 4.408 4.006 -0.089 - 3TET C66 113 4.427 3.933 -0.206 - 3TET H39 114 4.129 3.781 -0.230 - 3TET H40 115 4.095 3.913 -0.020 - 3TET H41 116 4.199 4.050 0.436 - 3TET H42 117 4.419 4.435 0.446 - 3TET H43 118 4.295 4.456 0.575 - 3TET H44 119 4.257 4.482 0.403 - 3TET H45 120 4.343 4.390 0.221 - 3TET H46 121 4.332 4.262 0.012 - 3TET H47 122 4.380 3.800 0.150 - 3TET H48 123 4.309 3.557 0.145 - 3TET H49 124 4.101 3.497 0.243 - 3TET H50 125 3.994 3.903 0.306 - 3TET H51 126 3.906 3.529 0.344 - 3TET H52 127 3.764 3.784 0.284 - 3TET H53 128 3.796 3.653 0.540 - 3TET H54 129 3.883 3.800 0.495 - 3TET H55 130 3.972 3.651 0.553 - 3TET H56 131 4.492 4.069 -0.065 - 3TET H57 132 4.523 3.951 -0.255 - 4TET C67 133 3.757 3.627 0.154 - 4TET O7 134 3.766 3.502 0.138 - 4TET C68 135 3.707 3.704 0.038 - 4TET C69 136 3.608 3.653 -0.049 - 4TET C70 137 3.574 3.726 -0.163 - 4TET C71 138 3.617 3.859 -0.183 - 4TET C72 139 3.554 3.937 -0.299 - 4TET C73 140 3.504 4.069 -0.297 - 4TET C74 141 3.439 4.127 -0.417 - 4TET C75 142 3.423 4.049 -0.526 - 4TET O8 143 3.348 4.109 -0.622 - 4TET C76 144 3.285 4.022 -0.722 - 4TET C77 145 3.486 3.925 -0.537 - 4TET C78 146 3.545 3.869 -0.422 - 4TET C79 147 3.519 4.152 -0.179 - 4TET C80 148 3.587 4.273 -0.180 - 4TET C81 149 3.597 4.349 -0.065 - 4TET C82 150 3.542 4.306 0.057 - 4TET C83 151 3.484 4.178 0.063 - 4TET C84 152 3.464 4.107 -0.059 - 4TET C85 153 3.445 4.119 0.201 - 4TET N4 154 3.549 4.022 0.235 - 4TET C86 155 3.304 4.057 0.195 - 4TET C87 156 3.705 3.914 -0.091 - 4TET C88 157 3.761 3.838 0.016 - 4TET H58 158 3.558 3.557 -0.036 - 4TET H59 159 3.498 3.683 -0.228 - 4TET H60 160 3.393 4.225 -0.420 - 4TET H61 161 3.218 3.947 -0.679 - 4TET H62 162 3.357 3.968 -0.784 - 4TET H63 163 3.230 4.089 -0.788 - 4TET H64 164 3.494 3.870 -0.630 - 4TET H65 165 3.598 3.775 -0.435 - 4TET H66 166 3.624 4.315 -0.274 - 4TET H67 167 3.654 4.440 -0.066 - 4TET H68 168 3.548 4.369 0.145 - 4TET H69 169 3.427 4.004 -0.057 - 4TET H70 170 3.449 4.199 0.274 - 4TET H71 171 3.558 3.931 0.190 - 4TET H72 172 3.239 4.128 0.144 - 4TET H73 173 3.267 4.043 0.296 - 4TET H74 174 3.307 3.962 0.141 - 4TET H75 175 3.738 4.014 -0.115 - 4TET H76 176 3.833 3.886 0.080 - 5CAP C89 177 4.506 2.887 0.851 - 5CAP O9 178 4.475 2.876 0.710 - 5CAP H77 179 4.452 2.813 0.911 - 5CAP H78 180 4.487 2.988 0.892 - 5CAP H79 181 4.614 2.871 0.857 - 6CAP C90 182 3.723 4.353 0.483 - 6CAP C91 183 3.769 4.226 0.423 - 6CAP C92 184 3.848 4.156 0.533 - 6CAP C93 185 3.860 4.250 0.298 - 6CAP O10 186 3.649 4.166 0.378 - 6CAP C94 187 3.656 4.051 0.320 - 6CAP O11 188 3.743 3.965 0.328 - 6CAP H80 189 3.672 4.411 0.405 - 6CAP H81 190 3.807 4.418 0.508 - 6CAP H82 191 3.650 4.337 0.564 - 6CAP H83 192 3.903 4.225 0.598 - 6CAP H84 193 3.917 4.083 0.492 - 6CAP H85 194 3.786 4.098 0.604 - 6CAP H86 195 3.937 4.321 0.332 - 6CAP H87 196 3.917 4.163 0.264 - 6CAP H88 197 3.796 4.295 0.221 - 4.31660 4.31660 4.31660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 115600.0 - 197 - 1TET C1 1 4.373 2.910 0.653 - 1TET O1 2 4.328 3.006 0.701 - 1TET C2 3 4.301 2.841 0.540 - 1TET C3 4 4.181 2.891 0.500 - 1TET C4 5 4.103 2.825 0.400 - 1TET C5 6 4.155 2.711 0.336 - 1TET C6 7 4.067 2.650 0.238 - 1TET C7 8 3.976 2.718 0.153 - 1TET C8 9 3.889 2.643 0.077 - 1TET C9 10 3.896 2.501 0.081 - 1TET O2 11 3.797 2.436 0.020 - 1TET C10 12 3.830 2.335 -0.081 - 1TET C11 13 3.982 2.435 0.169 - 1TET C12 14 4.075 2.508 0.240 - 1TET C13 15 3.975 2.861 0.137 - 1TET C14 16 4.093 2.931 0.106 - 1TET C15 17 4.092 3.073 0.086 - 1TET C16 18 3.971 3.139 0.103 - 1TET C17 19 3.855 3.066 0.132 - 1TET C18 20 3.858 2.930 0.142 - 1TET C19 21 3.727 3.141 0.130 - 1TET N1 22 3.725 3.231 0.013 - 1TET C20 23 3.714 3.227 0.258 - 1TET C21 24 4.280 2.661 0.376 - 1TET C22 25 4.352 2.720 0.481 - 1TET H1 26 4.136 2.965 0.564 - 1TET H2 27 4.003 2.867 0.391 - 1TET H3 28 3.818 2.690 0.009 - 1TET H4 29 3.823 2.376 -0.182 - 1TET H5 30 3.754 2.256 -0.075 - 1TET H6 31 3.926 2.285 -0.065 - 1TET H7 32 3.990 2.327 0.171 - 1TET H8 33 4.148 2.452 0.296 - 1TET H9 34 4.185 2.875 0.100 - 1TET H10 35 4.184 3.127 0.066 - 1TET H11 36 3.970 3.247 0.106 - 1TET H12 37 3.765 2.877 0.164 - 1TET H13 38 3.637 3.078 0.130 - 1TET H14 39 3.775 3.319 0.024 - 1TET H15 40 3.803 3.290 0.260 - 1TET H16 41 3.722 3.158 0.343 - 1TET H17 42 3.623 3.288 0.260 - 1TET H18 43 4.322 2.572 0.331 - 1TET H19 44 4.435 2.669 0.528 - 2TET C23 45 3.636 3.223 -0.093 - 2TET O3 46 3.563 3.127 -0.101 - 2TET C24 47 3.656 3.326 -0.202 - 2TET C25 48 3.765 3.415 -0.209 - 2TET C26 49 3.789 3.496 -0.327 - 2TET C27 50 3.692 3.498 -0.429 - 2TET C28 51 3.696 3.584 -0.553 - 2TET C29 52 3.814 3.623 -0.624 - 2TET C30 53 3.803 3.711 -0.737 - 2TET C31 54 3.675 3.767 -0.771 - 2TET O4 55 3.650 3.848 -0.881 - 2TET C32 56 3.748 3.877 -0.981 - 2TET C33 57 3.567 3.724 -0.700 - 2TET C34 58 3.576 3.639 -0.592 - 2TET C35 59 3.942 3.572 -0.594 - 2TET C36 60 3.970 3.432 -0.576 - 2TET C37 61 4.100 3.385 -0.558 - 2TET C38 62 4.201 3.478 -0.562 - 2TET C39 63 4.183 3.617 -0.584 - 2TET C40 64 4.052 3.661 -0.598 - 2TET C41 65 4.298 3.712 -0.599 - 2TET N2 66 4.283 3.809 -0.494 - 2TET C42 67 4.293 3.773 -0.741 - 2TET C43 68 3.582 3.413 -0.411 - 2TET C44 69 3.562 3.330 -0.302 - 2TET H20 70 3.840 3.420 -0.132 - 2TET H21 71 3.870 3.568 -0.335 - 2TET H22 72 3.886 3.720 -0.806 - 2TET H23 73 3.811 3.797 -1.020 - 2TET H24 74 3.819 3.953 -0.944 - 2TET H25 75 3.699 3.923 -1.068 - 2TET H26 76 3.470 3.765 -0.727 - 2TET H27 77 3.478 3.625 -0.548 - 2TET H28 78 3.883 3.368 -0.570 - 2TET H29 79 4.121 3.279 -0.555 - 2TET H30 80 4.301 3.436 -0.549 - 2TET H31 81 4.030 3.762 -0.629 - 2TET H32 82 4.398 3.668 -0.600 - 2TET H33 83 4.199 3.802 -0.437 - 2TET H34 84 4.204 3.831 -0.763 - 2TET H35 85 4.302 3.696 -0.818 - 2TET H36 86 4.379 3.837 -0.762 - 2TET H37 87 3.503 3.410 -0.484 - 2TET H38 88 3.476 3.265 -0.293 - 3TET C45 89 4.390 3.885 -0.439 - 3TET O5 90 4.500 3.882 -0.494 - 3TET C46 91 4.361 3.962 -0.313 - 3TET C47 92 4.232 3.960 -0.258 - 3TET C48 93 4.215 4.028 -0.138 - 3TET C49 94 4.312 4.098 -0.065 - 3TET C50 95 4.281 4.164 0.065 - 3TET C51 96 4.254 4.083 0.180 - 3TET C52 97 4.224 4.151 0.298 - 3TET C53 98 4.229 4.288 0.315 - 3TET O6 99 4.197 4.333 0.443 - 3TET C54 100 4.204 4.477 0.455 - 3TET C55 101 4.273 4.368 0.206 - 3TET C56 102 4.302 4.304 0.085 - 3TET C57 103 4.247 3.934 0.178 - 3TET C58 104 4.366 3.865 0.152 - 3TET C59 105 4.377 3.722 0.165 - 3TET C60 106 4.261 3.654 0.206 - 3TET C61 107 4.138 3.721 0.233 - 3TET C62 108 4.136 3.866 0.223 - 3TET C63 109 4.013 3.647 0.277 - 3TET N3 110 3.897 3.698 0.197 - 3TET C64 111 3.977 3.663 0.420 - 3TET C65 112 4.435 4.097 -0.123 - 3TET C66 113 4.465 4.030 -0.239 - 3TET H39 114 4.149 3.910 -0.309 - 3TET H40 115 4.118 4.028 -0.089 - 3TET H41 116 4.194 4.090 0.384 - 3TET H42 117 4.158 4.514 0.547 - 3TET H43 118 4.146 4.524 0.375 - 3TET H44 119 4.305 4.517 0.452 - 3TET H45 120 4.284 4.476 0.209 - 3TET H46 121 4.348 4.367 0.010 - 3TET H47 122 4.458 3.918 0.128 - 3TET H48 123 4.468 3.670 0.140 - 3TET H49 124 4.257 3.546 0.220 - 3TET H50 125 4.048 3.926 0.244 - 3TET H51 126 4.028 3.542 0.255 - 3TET H52 127 3.876 3.795 0.218 - 3TET H53 128 3.896 3.596 0.452 - 3TET H54 129 3.930 3.759 0.444 - 3TET H55 130 4.066 3.645 0.481 - 3TET H56 131 4.518 4.147 -0.076 - 3TET H57 132 4.566 4.027 -0.277 - 4TET C67 133 3.820 3.622 0.111 - 4TET O7 134 3.837 3.501 0.113 - 4TET C68 135 3.714 3.673 0.021 - 4TET C69 136 3.596 3.601 -0.008 - 4TET C70 137 3.501 3.650 -0.096 - 4TET C71 138 3.524 3.769 -0.160 - 4TET C72 139 3.422 3.812 -0.261 - 4TET C73 140 3.383 3.948 -0.284 - 4TET C74 141 3.293 3.988 -0.381 - 4TET C75 142 3.234 3.887 -0.462 - 4TET O8 143 3.150 3.908 -0.567 - 4TET C76 144 3.184 4.024 -0.644 - 4TET C77 145 3.268 3.754 -0.441 - 4TET C78 146 3.356 3.717 -0.337 - 4TET C79 147 3.440 4.059 -0.198 - 4TET C80 148 3.500 4.177 -0.247 - 4TET C81 149 3.541 4.281 -0.166 - 4TET C82 150 3.526 4.269 -0.027 - 4TET C83 151 3.474 4.147 0.031 - 4TET C84 152 3.430 4.050 -0.057 - 4TET C85 153 3.486 4.126 0.180 - 4TET N4 154 3.578 4.019 0.209 - 4TET C86 155 3.347 4.090 0.235 - 4TET C87 156 3.640 3.838 -0.138 - 4TET C88 157 3.733 3.793 -0.046 - 4TET H58 158 3.580 3.508 0.046 - 4TET H59 159 3.416 3.591 -0.129 - 4TET H60 160 3.280 4.094 -0.398 - 4TET H61 161 3.290 4.030 -0.665 - 4TET H62 162 3.148 4.112 -0.589 - 4TET H63 163 3.126 4.026 -0.736 - 4TET H64 164 3.231 3.675 -0.503 - 4TET H65 165 3.370 3.611 -0.320 - 4TET H66 166 3.518 4.196 -0.353 - 4TET H67 167 3.590 4.369 -0.205 - 4TET H68 168 3.565 4.349 0.036 - 4TET H69 169 3.386 3.955 -0.024 - 4TET H70 170 3.511 4.224 0.223 - 4TET H71 171 3.590 3.945 0.141 - 4TET H72 172 3.264 4.159 0.217 - 4TET H73 173 3.342 4.071 0.342 - 4TET H74 174 3.322 3.993 0.192 - 4TET H75 175 3.665 3.931 -0.191 - 4TET H76 176 3.825 3.846 -0.025 - 5CAP C89 177 4.562 2.907 0.796 - 5CAP O9 178 4.484 2.841 0.702 - 5CAP H77 179 4.664 2.868 0.811 - 5CAP H78 180 4.516 2.904 0.895 - 5CAP H79 181 4.569 3.013 0.772 - 6CAP C90 182 3.756 4.283 0.548 - 6CAP C91 183 3.777 4.150 0.480 - 6CAP C92 184 3.750 4.044 0.591 - 6CAP C93 185 3.927 4.148 0.439 - 6CAP O10 186 3.694 4.145 0.369 - 6CAP C94 187 3.678 4.024 0.302 - 6CAP O11 188 3.747 3.924 0.312 - 6CAP H80 189 3.765 4.362 0.472 - 6CAP H81 190 3.832 4.302 0.625 - 6CAP H82 191 3.658 4.276 0.594 - 6CAP H83 192 3.653 4.060 0.640 - 6CAP H84 193 3.833 4.049 0.663 - 6CAP H85 194 3.758 3.938 0.561 - 6CAP H86 195 3.997 4.138 0.522 - 6CAP H87 196 3.960 4.068 0.372 - 6CAP H88 197 3.946 4.242 0.386 - 4.31142 4.31142 4.31142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116600.0 - 197 - 1TET C1 1 4.264 2.893 0.759 - 1TET O1 2 4.343 2.827 0.829 - 1TET C2 3 4.221 2.841 0.628 - 1TET C3 4 4.296 2.746 0.561 - 1TET C4 5 4.253 2.696 0.439 - 1TET C5 6 4.127 2.737 0.380 - 1TET C6 7 4.079 2.672 0.259 - 1TET C7 8 4.014 2.746 0.151 - 1TET C8 9 3.963 2.682 0.041 - 1TET C9 10 3.970 2.544 0.024 - 1TET O2 11 3.898 2.479 -0.073 - 1TET C10 12 3.890 2.337 -0.069 - 1TET C11 13 4.041 2.471 0.122 - 1TET C12 14 4.083 2.533 0.238 - 1TET C13 15 4.017 2.896 0.154 - 1TET C14 16 4.131 2.977 0.167 - 1TET C15 17 4.116 3.113 0.147 - 1TET C16 18 3.990 3.167 0.128 - 1TET C17 19 3.876 3.088 0.117 - 1TET C18 20 3.897 2.954 0.125 - 1TET C19 21 3.738 3.152 0.092 - 1TET N1 22 3.743 3.239 -0.021 - 1TET C20 23 3.702 3.227 0.225 - 1TET C21 24 4.053 2.828 0.456 - 1TET C22 25 4.092 2.876 0.581 - 1TET H1 26 4.381 2.700 0.610 - 1TET H2 27 4.306 2.616 0.388 - 1TET H3 28 3.913 2.737 -0.039 - 1TET H4 29 3.985 2.282 -0.077 - 1TET H5 30 3.835 2.300 -0.157 - 1TET H6 31 3.839 2.308 0.022 - 1TET H7 32 4.058 2.363 0.120 - 1TET H8 33 4.114 2.463 0.315 - 1TET H9 34 4.226 2.926 0.178 - 1TET H10 35 4.206 3.174 0.147 - 1TET H11 36 3.986 3.275 0.119 - 1TET H12 37 3.804 2.900 0.111 - 1TET H13 38 3.657 3.079 0.078 - 1TET H14 39 3.781 3.333 -0.015 - 1TET H15 40 3.678 3.159 0.306 - 1TET H16 41 3.617 3.293 0.205 - 1TET H17 42 3.787 3.283 0.264 - 1TET H18 43 3.957 2.858 0.413 - 1TET H19 44 4.022 2.941 0.633 - 2TET C23 45 3.700 3.195 -0.149 - 2TET O3 46 3.654 3.083 -0.156 - 2TET C24 47 3.710 3.267 -0.276 - 2TET C25 48 3.759 3.400 -0.284 - 2TET C26 49 3.755 3.472 -0.403 - 2TET C27 50 3.712 3.407 -0.521 - 2TET C28 51 3.706 3.478 -0.650 - 2TET C29 52 3.820 3.540 -0.708 - 2TET C30 53 3.807 3.604 -0.834 - 2TET C31 54 3.688 3.616 -0.900 - 2TET O4 55 3.683 3.686 -1.018 - 2TET C32 56 3.600 3.630 -1.126 - 2TET C33 57 3.574 3.562 -0.835 - 2TET C34 58 3.585 3.490 -0.715 - 2TET C35 59 3.954 3.528 -0.654 - 2TET C36 60 4.006 3.398 -0.633 - 2TET C37 61 4.143 3.389 -0.609 - 2TET C38 62 4.226 3.502 -0.591 - 2TET C39 63 4.180 3.631 -0.619 - 2TET C40 64 4.038 3.637 -0.648 - 2TET C41 65 4.279 3.744 -0.625 - 2TET N2 66 4.264 3.821 -0.505 - 2TET C42 67 4.253 3.819 -0.759 - 2TET C43 68 3.666 3.278 -0.514 - 2TET C44 69 3.674 3.201 -0.394 - 2TET H20 70 3.786 3.453 -0.192 - 2TET H21 71 3.789 3.575 -0.411 - 2TET H22 72 3.894 3.638 -0.887 - 2TET H23 73 3.626 3.526 -1.145 - 2TET H24 74 3.628 3.684 -1.216 - 2TET H25 75 3.492 3.635 -1.105 - 2TET H26 76 3.470 3.572 -0.867 - 2TET H27 77 3.495 3.454 -0.667 - 2TET H28 78 3.950 3.306 -0.642 - 2TET H29 79 4.185 3.288 -0.603 - 2TET H30 80 4.329 3.486 -0.565 - 2TET H31 81 3.992 3.731 -0.677 - 2TET H32 82 4.382 3.708 -0.620 - 2TET H33 83 4.189 3.793 -0.441 - 2TET H34 84 4.272 3.744 -0.836 - 2TET H35 85 4.332 3.891 -0.775 - 2TET H36 86 4.157 3.872 -0.760 - 2TET H37 87 3.613 3.233 -0.596 - 2TET H38 88 3.638 3.099 -0.397 - 3TET C45 89 4.358 3.917 -0.467 - 3TET O5 90 4.453 3.948 -0.534 - 3TET C46 91 4.366 3.963 -0.326 - 3TET C47 92 4.485 4.008 -0.261 - 3TET C48 93 4.478 4.050 -0.129 - 3TET C49 94 4.358 4.050 -0.063 - 3TET C50 95 4.348 4.098 0.074 - 3TET C51 96 4.303 4.020 0.187 - 3TET C52 97 4.274 4.083 0.314 - 3TET C53 98 4.294 4.216 0.330 - 3TET O6 99 4.267 4.265 0.454 - 3TET C54 100 4.259 4.409 0.473 - 3TET C55 101 4.353 4.292 0.231 - 3TET C56 102 4.374 4.236 0.099 - 3TET C57 103 4.281 3.869 0.175 - 3TET C58 104 4.366 3.789 0.100 - 3TET C59 105 4.341 3.651 0.073 - 3TET C60 106 4.226 3.596 0.131 - 3TET C61 107 4.132 3.672 0.202 - 3TET C62 108 4.164 3.808 0.224 - 3TET C63 109 3.997 3.615 0.235 - 3TET N3 110 3.896 3.686 0.162 - 3TET C64 111 3.966 3.635 0.385 - 3TET C65 112 4.238 4.010 -0.123 - 3TET C66 113 4.244 3.971 -0.254 - 3TET H39 114 4.579 4.018 -0.314 - 3TET H40 115 4.566 4.097 -0.085 - 3TET H41 116 4.256 4.020 0.400 - 3TET H42 117 4.191 4.463 0.405 - 3TET H43 118 4.359 4.450 0.459 - 3TET H44 119 4.238 4.446 0.573 - 3TET H45 120 4.382 4.395 0.243 - 3TET H46 121 4.405 4.299 0.016 - 3TET H47 122 4.453 3.833 0.052 - 3TET H48 123 4.412 3.597 0.011 - 3TET H49 124 4.213 3.490 0.111 - 3TET H50 125 4.096 3.877 0.272 - 3TET H51 126 4.003 3.508 0.212 - 3TET H52 127 3.894 3.787 0.172 - 3TET H53 128 3.886 3.563 0.401 - 3TET H54 129 3.929 3.737 0.397 - 3TET H55 130 4.055 3.610 0.443 - 3TET H56 131 4.147 4.012 -0.064 - 3TET H57 132 4.155 3.941 -0.307 - 4TET C67 133 3.812 3.637 0.069 - 4TET O7 134 3.810 3.513 0.047 - 4TET C68 135 3.719 3.721 -0.004 - 4TET C69 136 3.602 3.664 -0.061 - 4TET C70 137 3.512 3.741 -0.128 - 4TET C71 138 3.537 3.875 -0.147 - 4TET C72 139 3.453 3.952 -0.241 - 4TET C73 140 3.391 4.072 -0.196 - 4TET C74 141 3.301 4.136 -0.285 - 4TET C75 142 3.274 4.081 -0.408 - 4TET O8 143 3.184 4.141 -0.493 - 4TET C76 144 3.077 4.213 -0.434 - 4TET C77 145 3.344 3.971 -0.451 - 4TET C78 146 3.430 3.902 -0.370 - 4TET C79 147 3.427 4.132 -0.066 - 4TET C80 148 3.463 4.268 -0.068 - 4TET C81 149 3.494 4.330 0.057 - 4TET C82 150 3.484 4.265 0.177 - 4TET C83 151 3.445 4.130 0.178 - 4TET C84 152 3.413 4.065 0.056 - 4TET C85 153 3.456 4.044 0.302 - 4TET N4 154 3.576 3.962 0.300 - 4TET C86 155 3.336 3.949 0.332 - 4TET C87 156 3.647 3.937 -0.090 - 4TET C88 157 3.733 3.858 -0.014 - 4TET H58 158 3.588 3.557 -0.041 - 4TET H59 159 3.432 3.688 -0.179 - 4TET H60 160 3.263 4.235 -0.264 - 4TET H61 161 3.041 4.176 -0.337 - 4TET H62 162 3.002 4.212 -0.513 - 4TET H63 163 3.103 4.319 -0.413 - 4TET H64 164 3.321 3.940 -0.554 - 4TET H65 165 3.475 3.806 -0.397 - 4TET H66 166 3.463 4.335 -0.155 - 4TET H67 167 3.524 4.435 0.053 - 4TET H68 168 3.511 4.316 0.269 - 4TET H69 169 3.374 3.963 0.052 - 4TET H70 170 3.463 4.114 0.386 - 4TET H71 171 3.577 3.893 0.224 - 4TET H72 172 3.359 3.886 0.418 - 4TET H73 173 3.314 3.887 0.244 - 4TET H74 174 3.247 4.010 0.349 - 4TET H75 175 3.662 4.043 -0.105 - 4TET H76 176 3.809 3.908 0.044 - 5CAP C89 177 4.262 3.071 0.924 - 5CAP O9 178 4.212 3.019 0.803 - 5CAP H77 179 4.362 3.112 0.904 - 5CAP H78 180 4.262 2.996 1.002 - 5CAP H79 181 4.201 3.156 0.957 - 6CAP C90 182 3.941 4.096 0.508 - 6CAP C91 183 3.826 4.179 0.434 - 6CAP C92 184 3.886 4.234 0.308 - 6CAP C93 185 3.799 4.299 0.528 - 6CAP O10 186 3.702 4.110 0.423 - 6CAP C94 187 3.695 4.001 0.347 - 6CAP O11 188 3.789 3.934 0.304 - 6CAP H80 189 3.974 4.013 0.445 - 6CAP H81 190 3.895 4.056 0.598 - 6CAP H82 191 4.029 4.158 0.530 - 6CAP H83 192 3.939 4.153 0.257 - 6CAP H84 193 3.950 4.319 0.333 - 6CAP H85 194 3.809 4.267 0.238 - 6CAP H86 195 3.738 4.263 0.612 - 6CAP H87 196 3.892 4.346 0.561 - 6CAP H88 197 3.742 4.378 0.478 - 4.32494 4.32494 4.32494 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116800.0 - 197 - 1TET C1 1 4.466 2.918 0.645 - 1TET O1 2 4.576 2.866 0.660 - 1TET C2 3 4.379 2.864 0.540 - 1TET C3 4 4.421 2.775 0.441 - 1TET C4 5 4.336 2.718 0.350 - 1TET C5 6 4.195 2.739 0.353 - 1TET C6 7 4.100 2.678 0.259 - 1TET C7 8 4.014 2.758 0.183 - 1TET C8 9 3.928 2.698 0.090 - 1TET C9 10 3.920 2.556 0.072 - 1TET O2 11 3.831 2.512 -0.020 - 1TET C10 12 3.859 2.384 -0.084 - 1TET C11 13 4.006 2.476 0.148 - 1TET C12 14 4.097 2.534 0.241 - 1TET C13 15 4.003 2.908 0.188 - 1TET C14 16 4.123 2.982 0.181 - 1TET C15 17 4.114 3.123 0.167 - 1TET C16 18 3.990 3.193 0.178 - 1TET C17 19 3.872 3.120 0.174 - 1TET C18 20 3.879 2.976 0.190 - 1TET C19 21 3.739 3.189 0.147 - 1TET N1 22 3.747 3.249 0.014 - 1TET C20 23 3.699 3.298 0.246 - 1TET C21 24 4.149 2.825 0.451 - 1TET C22 25 4.237 2.892 0.536 - 1TET H1 26 4.525 2.758 0.414 - 1TET H2 27 4.389 2.649 0.284 - 1TET H3 28 3.882 2.759 0.014 - 1TET H4 29 3.963 2.376 -0.113 - 1TET H5 30 3.800 2.376 -0.174 - 1TET H6 31 3.832 2.302 -0.016 - 1TET H7 32 4.019 2.369 0.138 - 1TET H8 33 4.163 2.471 0.301 - 1TET H9 34 4.222 2.938 0.179 - 1TET H10 35 4.210 3.174 0.165 - 1TET H11 36 3.987 3.300 0.165 - 1TET H12 37 3.787 2.919 0.189 - 1TET H13 38 3.671 3.103 0.145 - 1TET H14 39 3.804 3.332 -0.007 - 1TET H15 40 3.669 3.252 0.340 - 1TET H16 41 3.608 3.339 0.203 - 1TET H17 42 3.777 3.374 0.262 - 1TET H18 43 4.042 2.842 0.458 - 1TET H19 44 4.194 2.960 0.608 - 2TET C23 45 3.660 3.219 -0.094 - 2TET O3 46 3.578 3.132 -0.080 - 2TET C24 47 3.669 3.295 -0.220 - 2TET C25 48 3.757 3.397 -0.242 - 2TET C26 49 3.762 3.472 -0.359 - 2TET C27 50 3.673 3.440 -0.464 - 2TET C28 51 3.668 3.525 -0.585 - 2TET C29 52 3.781 3.553 -0.666 - 2TET C30 53 3.752 3.613 -0.793 - 2TET C31 54 3.624 3.655 -0.830 - 2TET O4 55 3.612 3.715 -0.952 - 2TET C32 56 3.504 3.806 -0.981 - 2TET C33 57 3.516 3.631 -0.749 - 2TET C34 58 3.540 3.565 -0.627 - 2TET C35 59 3.918 3.510 -0.637 - 2TET C36 60 3.957 3.377 -0.607 - 2TET C37 61 4.089 3.346 -0.576 - 2TET C38 62 4.184 3.449 -0.582 - 2TET C39 63 4.150 3.580 -0.616 - 2TET C40 64 4.015 3.611 -0.646 - 2TET C41 65 4.252 3.689 -0.627 - 2TET N2 66 4.240 3.787 -0.521 - 2TET C42 67 4.231 3.764 -0.762 - 2TET C43 68 3.589 3.337 -0.451 - 2TET C44 69 3.585 3.265 -0.328 - 2TET H20 70 3.826 3.424 -0.163 - 2TET H21 71 3.835 3.552 -0.365 - 2TET H22 72 3.834 3.633 -0.863 - 2TET H23 73 3.522 3.863 -1.072 - 2TET H24 74 3.487 3.874 -0.896 - 2TET H25 75 3.413 3.751 -1.003 - 2TET H26 76 3.419 3.647 -0.794 - 2TET H27 77 3.459 3.533 -0.561 - 2TET H28 78 3.878 3.303 -0.598 - 2TET H29 79 4.116 3.244 -0.554 - 2TET H30 80 4.285 3.419 -0.558 - 2TET H31 81 3.978 3.706 -0.682 - 2TET H32 82 4.352 3.646 -0.628 - 2TET H33 83 4.149 3.799 -0.476 - 2TET H34 84 4.333 3.804 -0.779 - 2TET H35 85 4.155 3.842 -0.762 - 2TET H36 86 4.212 3.689 -0.839 - 2TET H37 87 3.519 3.309 -0.528 - 2TET H38 88 3.514 3.183 -0.320 - 3TET C45 89 4.348 3.843 -0.457 - 3TET O5 90 4.464 3.817 -0.490 - 3TET C46 91 4.330 3.913 -0.327 - 3TET C47 92 4.438 3.976 -0.261 - 3TET C48 93 4.422 4.037 -0.137 - 3TET C49 94 4.296 4.040 -0.072 - 3TET C50 95 4.278 4.099 0.059 - 3TET C51 96 4.235 4.026 0.172 - 3TET C52 97 4.219 4.097 0.293 - 3TET C53 98 4.235 4.242 0.304 - 3TET O6 99 4.215 4.293 0.429 - 3TET C54 100 4.298 4.406 0.457 - 3TET C55 101 4.276 4.308 0.187 - 3TET C56 102 4.304 4.236 0.069 - 3TET C57 103 4.214 3.875 0.175 - 3TET C58 104 4.314 3.784 0.134 - 3TET C59 105 4.301 3.645 0.137 - 3TET C60 106 4.181 3.593 0.180 - 3TET C61 107 4.082 3.679 0.236 - 3TET C62 108 4.099 3.817 0.228 - 3TET C63 109 3.953 3.625 0.291 - 3TET N3 110 3.849 3.686 0.204 - 3TET C64 111 3.934 3.663 0.440 - 3TET C65 112 4.189 3.983 -0.142 - 3TET C66 113 4.204 3.923 -0.268 - 3TET H39 114 4.538 3.967 -0.301 - 3TET H40 115 4.505 4.073 -0.077 - 3TET H41 116 4.198 4.039 0.382 - 3TET H42 117 4.279 4.438 0.560 - 3TET H43 118 4.271 4.487 0.389 - 3TET H44 119 4.406 4.386 0.452 - 3TET H45 120 4.275 4.416 0.187 - 3TET H46 121 4.332 4.293 -0.019 - 3TET H47 122 4.410 3.824 0.103 - 3TET H48 123 4.376 3.578 0.096 - 3TET H49 124 4.153 3.489 0.168 - 3TET H50 125 4.015 3.882 0.247 - 3TET H51 126 3.948 3.516 0.280 - 3TET H52 127 3.838 3.786 0.209 - 3TET H53 128 3.827 3.649 0.460 - 3TET H54 129 3.962 3.768 0.457 - 3TET H55 130 3.995 3.597 0.502 - 3TET H56 131 4.093 3.985 -0.093 - 3TET H57 132 4.116 3.877 -0.312 - 4TET C67 133 3.794 3.624 0.094 - 4TET O7 134 3.823 3.509 0.067 - 4TET C68 135 3.725 3.710 -0.009 - 4TET C69 136 3.620 3.663 -0.086 - 4TET C70 137 3.560 3.743 -0.184 - 4TET C71 138 3.597 3.872 -0.200 - 4TET C72 139 3.525 3.957 -0.307 - 4TET C73 140 3.460 4.079 -0.280 - 4TET C74 141 3.391 4.147 -0.383 - 4TET C75 142 3.386 4.092 -0.509 - 4TET O8 143 3.334 4.166 -0.611 - 4TET C76 144 3.398 4.180 -0.733 - 4TET C77 145 3.449 3.964 -0.536 - 4TET C78 146 3.510 3.900 -0.432 - 4TET C79 147 3.468 4.153 -0.151 - 4TET C80 148 3.495 4.292 -0.148 - 4TET C81 149 3.507 4.353 -0.024 - 4TET C82 150 3.484 4.286 0.090 - 4TET C83 151 3.456 4.149 0.090 - 4TET C84 152 3.445 4.082 -0.029 - 4TET C85 153 3.450 4.084 0.228 - 4TET N4 154 3.565 3.995 0.230 - 4TET C86 155 3.318 4.010 0.255 - 4TET C87 156 3.701 3.926 -0.122 - 4TET C88 157 3.760 3.847 -0.030 - 4TET H58 158 3.585 3.561 -0.075 - 4TET H59 159 3.483 3.696 -0.244 - 4TET H60 160 3.341 4.242 -0.370 - 4TET H61 161 3.412 4.083 -0.783 - 4TET H62 162 3.496 4.220 -0.707 - 4TET H63 163 3.341 4.241 -0.804 - 4TET H64 164 3.445 3.907 -0.630 - 4TET H65 165 3.571 3.811 -0.448 - 4TET H66 166 3.506 4.357 -0.233 - 4TET H67 167 3.527 4.460 -0.021 - 4TET H68 168 3.495 4.334 0.186 - 4TET H69 169 3.418 3.977 -0.029 - 4TET H70 170 3.458 4.156 0.311 - 4TET H71 171 3.559 3.906 0.180 - 4TET H72 172 3.307 3.986 0.361 - 4TET H73 173 3.308 3.921 0.194 - 4TET H74 174 3.228 4.069 0.234 - 4TET H75 175 3.727 4.032 -0.125 - 4TET H76 176 3.831 3.894 0.038 - 5CAP C89 177 4.499 3.078 0.827 - 5CAP O9 178 4.422 3.032 0.711 - 5CAP H77 179 4.607 3.078 0.811 - 5CAP H78 180 4.476 3.018 0.915 - 5CAP H79 181 4.468 3.180 0.853 - 6CAP C90 182 3.729 3.926 0.606 - 6CAP C91 183 3.753 4.066 0.547 - 6CAP C92 184 3.904 4.088 0.519 - 6CAP C93 185 3.700 4.160 0.656 - 6CAP O10 186 3.663 4.089 0.435 - 6CAP C94 187 3.667 4.004 0.324 - 6CAP O11 188 3.749 3.917 0.304 - 6CAP H80 189 3.625 3.918 0.640 - 6CAP H81 190 3.803 3.906 0.684 - 6CAP H82 191 3.751 3.844 0.537 - 6CAP H83 192 3.959 4.009 0.466 - 6CAP H84 193 3.950 4.092 0.618 - 6CAP H85 194 3.914 4.184 0.468 - 6CAP H86 195 3.592 4.159 0.669 - 6CAP H87 196 3.750 4.141 0.751 - 6CAP H88 197 3.732 4.262 0.634 - 4.30772 4.30772 4.30772 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 117000.0 - 197 - 1TET C1 1 4.480 3.046 0.587 - 1TET O1 2 4.607 3.048 0.581 - 1TET C2 3 4.401 2.956 0.497 - 1TET C3 4 4.469 2.884 0.398 - 1TET C4 5 4.399 2.806 0.306 - 1TET C5 6 4.259 2.800 0.311 - 1TET C6 7 4.188 2.714 0.214 - 1TET C7 8 4.082 2.767 0.135 - 1TET C8 9 4.018 2.676 0.053 - 1TET C9 10 4.053 2.540 0.048 - 1TET O2 11 3.985 2.451 -0.031 - 1TET C10 12 3.916 2.502 -0.145 - 1TET C11 13 4.161 2.493 0.121 - 1TET C12 14 4.233 2.579 0.200 - 1TET C13 15 4.046 2.914 0.128 - 1TET C14 16 4.142 3.010 0.112 - 1TET C15 17 4.102 3.145 0.097 - 1TET C16 18 3.973 3.188 0.112 - 1TET C17 19 3.872 3.092 0.133 - 1TET C18 20 3.908 2.953 0.141 - 1TET C19 21 3.726 3.135 0.148 - 1TET N1 22 3.697 3.223 0.031 - 1TET C20 23 3.705 3.224 0.279 - 1TET C21 24 4.190 2.876 0.408 - 1TET C22 25 4.263 2.951 0.504 - 1TET H1 26 4.577 2.885 0.394 - 1TET H2 27 4.443 2.744 0.227 - 1TET H3 28 3.945 2.718 -0.014 - 1TET H4 29 3.931 2.423 -0.219 - 1TET H5 30 3.959 2.591 -0.190 - 1TET H6 31 3.809 2.516 -0.129 - 1TET H7 32 4.204 2.395 0.104 - 1TET H8 33 4.316 2.533 0.254 - 1TET H9 34 4.247 2.987 0.098 - 1TET H10 35 4.175 3.220 0.072 - 1TET H11 36 3.949 3.294 0.103 - 1TET H12 37 3.829 2.880 0.150 - 1TET H13 38 3.660 3.049 0.157 - 1TET H14 39 3.735 3.317 0.035 - 1TET H15 40 3.770 3.312 0.280 - 1TET H16 41 3.723 3.164 0.369 - 1TET H17 42 3.600 3.254 0.288 - 1TET H18 43 4.081 2.873 0.410 - 1TET H19 44 4.204 3.010 0.573 - 2TET C23 45 3.637 3.177 -0.079 - 2TET O3 46 3.599 3.061 -0.076 - 2TET C24 47 3.621 3.262 -0.202 - 2TET C25 48 3.705 3.375 -0.218 - 2TET C26 49 3.681 3.462 -0.332 - 2TET C27 50 3.590 3.430 -0.432 - 2TET C28 51 3.578 3.515 -0.559 - 2TET C29 52 3.691 3.566 -0.628 - 2TET C30 53 3.671 3.642 -0.745 - 2TET C31 54 3.542 3.668 -0.793 - 2TET O4 55 3.511 3.739 -0.908 - 2TET C32 56 3.612 3.756 -1.003 - 2TET C33 57 3.431 3.625 -0.722 - 2TET C34 58 3.447 3.551 -0.608 - 2TET C35 59 3.827 3.528 -0.601 - 2TET C36 60 3.866 3.394 -0.579 - 2TET C37 61 3.996 3.369 -0.547 - 2TET C38 62 4.094 3.465 -0.544 - 2TET C39 63 4.062 3.598 -0.568 - 2TET C40 64 3.929 3.630 -0.602 - 2TET C41 65 4.173 3.705 -0.557 - 2TET N2 66 4.182 3.768 -0.426 - 2TET C42 67 4.159 3.811 -0.663 - 2TET C43 68 3.513 3.309 -0.424 - 2TET C44 69 3.530 3.232 -0.307 - 2TET H20 70 3.784 3.405 -0.150 - 2TET H21 71 3.743 3.552 -0.335 - 2TET H22 72 3.757 3.668 -0.805 - 2TET H23 73 3.669 3.845 -0.976 - 2TET H24 74 3.576 3.778 -1.105 - 2TET H25 75 3.673 3.667 -1.026 - 2TET H26 76 3.338 3.655 -0.768 - 2TET H27 77 3.353 3.526 -0.558 - 2TET H28 78 3.797 3.310 -0.586 - 2TET H29 79 4.026 3.268 -0.522 - 2TET H30 80 4.193 3.445 -0.505 - 2TET H31 81 3.908 3.733 -0.630 - 2TET H32 82 4.264 3.649 -0.580 - 2TET H33 83 4.120 3.732 -0.354 - 2TET H34 84 4.069 3.869 -0.639 - 2TET H35 85 4.142 3.764 -0.761 - 2TET H36 86 4.243 3.881 -0.668 - 2TET H37 87 3.444 3.281 -0.502 - 2TET H38 88 3.486 3.134 -0.300 - 3TET C45 89 4.286 3.844 -0.376 - 3TET O5 90 4.380 3.871 -0.446 - 3TET C46 91 4.289 3.881 -0.231 - 3TET C47 92 4.173 3.868 -0.148 - 3TET C48 93 4.171 3.924 -0.024 - 3TET C49 94 4.289 3.983 0.033 - 3TET C50 95 4.289 4.034 0.168 - 3TET C51 96 4.240 3.958 0.277 - 3TET C52 97 4.227 4.021 0.402 - 3TET C53 98 4.274 4.153 0.427 - 3TET O6 99 4.266 4.216 0.544 - 3TET C54 100 4.267 4.135 0.665 - 3TET C55 101 4.323 4.220 0.316 - 3TET C56 102 4.328 4.164 0.188 - 3TET C57 103 4.201 3.817 0.269 - 3TET C58 104 4.294 3.720 0.226 - 3TET C59 105 4.258 3.590 0.225 - 3TET C60 106 4.128 3.547 0.248 - 3TET C61 107 4.037 3.640 0.297 - 3TET C62 108 4.071 3.775 0.297 - 3TET C63 109 3.896 3.589 0.322 - 3TET N3 110 3.806 3.663 0.232 - 3TET C64 111 3.872 3.636 0.462 - 3TET C65 112 4.405 3.991 -0.049 - 3TET C66 113 4.401 3.937 -0.175 - 3TET H39 114 4.081 3.827 -0.189 - 3TET H40 115 4.078 3.923 0.034 - 3TET H41 116 4.191 3.960 0.484 - 3TET H42 117 4.349 4.063 0.674 - 3TET H43 118 4.169 4.088 0.674 - 3TET H44 119 4.268 4.202 0.751 - 3TET H45 120 4.343 4.326 0.331 - 3TET H46 121 4.363 4.221 0.103 - 3TET H47 122 4.399 3.741 0.208 - 3TET H48 123 4.339 3.524 0.197 - 3TET H49 124 4.102 3.442 0.235 - 3TET H50 125 3.994 3.845 0.328 - 3TET H51 126 3.889 3.480 0.315 - 3TET H52 127 3.806 3.764 0.236 - 3TET H53 128 3.852 3.742 0.464 - 3TET H54 129 3.960 3.620 0.526 - 3TET H55 130 3.786 3.589 0.513 - 3TET H56 131 4.501 4.028 -0.015 - 3TET H57 132 4.492 3.948 -0.235 - 4TET C67 133 3.745 3.603 0.116 - 4TET O7 134 3.755 3.483 0.092 - 4TET C68 135 3.682 3.686 0.015 - 4TET C69 136 3.570 3.655 -0.064 - 4TET C70 137 3.528 3.741 -0.167 - 4TET C71 138 3.594 3.856 -0.192 - 4TET C72 139 3.558 3.943 -0.300 - 4TET C73 140 3.514 4.082 -0.298 - 4TET C74 141 3.460 4.138 -0.414 - 4TET C75 142 3.451 4.068 -0.537 - 4TET O8 143 3.388 4.130 -0.641 - 4TET C76 144 3.379 4.054 -0.764 - 4TET C77 145 3.501 3.935 -0.536 - 4TET C78 146 3.550 3.876 -0.419 - 4TET C79 147 3.522 4.167 -0.177 - 4TET C80 148 3.587 4.287 -0.181 - 4TET C81 149 3.601 4.354 -0.057 - 4TET C82 150 3.554 4.304 0.064 - 4TET C83 151 3.476 4.188 0.062 - 4TET C84 152 3.460 4.126 -0.063 - 4TET C85 153 3.429 4.121 0.191 - 4TET N4 154 3.527 4.009 0.222 - 4TET C86 155 3.286 4.062 0.189 - 4TET C87 156 3.697 3.894 -0.108 - 4TET C88 157 3.739 3.812 -0.005 - 4TET H58 158 3.523 3.559 -0.048 - 4TET H59 159 3.447 3.706 -0.231 - 4TET H60 160 3.431 4.243 -0.417 - 4TET H61 161 3.481 4.026 -0.795 - 4TET H62 162 3.330 4.105 -0.847 - 4TET H63 163 3.324 3.960 -0.751 - 4TET H64 164 3.491 3.884 -0.631 - 4TET H65 165 3.590 3.775 -0.422 - 4TET H66 166 3.642 4.335 -0.262 - 4TET H67 167 3.655 4.448 -0.057 - 4TET H68 168 3.578 4.352 0.159 - 4TET H69 169 3.406 4.032 -0.067 - 4TET H70 170 3.423 4.196 0.270 - 4TET H71 171 3.527 3.927 0.161 - 4TET H72 172 3.269 3.999 0.277 - 4TET H73 173 3.275 4.000 0.100 - 4TET H74 174 3.211 4.141 0.179 - 4TET H75 175 3.749 3.988 -0.125 - 4TET H76 176 3.827 3.841 0.053 - 5CAP C89 177 4.497 3.219 0.744 - 5CAP O9 178 4.412 3.131 0.669 - 5CAP H77 179 4.550 3.154 0.815 - 5CAP H78 180 4.451 3.298 0.805 - 5CAP H79 181 4.570 3.270 0.681 - 6CAP C90 182 3.902 4.165 0.231 - 6CAP C91 183 3.820 4.176 0.367 - 6CAP C92 184 3.817 4.325 0.410 - 6CAP C93 185 3.882 4.085 0.478 - 6CAP O10 186 3.682 4.147 0.338 - 6CAP C94 187 3.648 4.025 0.285 - 6CAP O11 188 3.715 3.922 0.292 - 6CAP H80 189 3.921 4.058 0.213 - 6CAP H81 190 3.997 4.218 0.240 - 6CAP H82 191 3.852 4.215 0.148 - 6CAP H83 192 3.785 4.386 0.325 - 6CAP H84 193 3.920 4.354 0.432 - 6CAP H85 194 3.754 4.349 0.496 - 6CAP H86 195 3.817 4.081 0.565 - 6CAP H87 196 3.901 3.983 0.444 - 6CAP H88 197 3.978 4.125 0.513 - 4.32547 4.32547 4.32547 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 117200.0 - 197 - 1TET C1 1 4.159 2.775 0.778 - 1TET O1 2 4.073 2.832 0.845 - 1TET C2 3 4.126 2.737 0.637 - 1TET C3 4 4.002 2.778 0.578 - 1TET C4 5 3.979 2.745 0.442 - 1TET C5 6 4.076 2.677 0.362 - 1TET C6 7 4.046 2.648 0.223 - 1TET C7 8 3.998 2.745 0.126 - 1TET C8 9 3.967 2.709 -0.006 - 1TET C9 10 3.999 2.578 -0.052 - 1TET O2 11 3.966 2.552 -0.181 - 1TET C10 12 4.059 2.473 -0.259 - 1TET C11 13 4.058 2.492 0.037 - 1TET C12 14 4.078 2.525 0.168 - 1TET C13 15 3.978 2.888 0.162 - 1TET C14 16 4.087 2.961 0.213 - 1TET C15 17 4.076 3.098 0.240 - 1TET C16 18 3.953 3.162 0.211 - 1TET C17 19 3.842 3.090 0.162 - 1TET C18 20 3.853 2.952 0.140 - 1TET C19 21 3.715 3.157 0.117 - 1TET N1 22 3.737 3.240 -0.000 - 1TET C20 23 3.664 3.247 0.231 - 1TET C21 24 4.190 2.629 0.426 - 1TET C22 25 4.215 2.653 0.563 - 1TET H1 26 3.937 2.846 0.630 - 1TET H2 27 3.887 2.777 0.395 - 1TET H3 28 3.936 2.789 -0.073 - 1TET H4 29 4.058 2.498 -0.366 - 1TET H5 30 4.039 2.365 -0.251 - 1TET H6 31 4.160 2.485 -0.218 - 1TET H7 32 4.084 2.388 0.013 - 1TET H8 33 4.121 2.452 0.236 - 1TET H9 34 4.185 2.914 0.224 - 1TET H10 35 4.154 3.157 0.286 - 1TET H11 36 3.957 3.270 0.225 - 1TET H12 37 3.766 2.896 0.109 - 1TET H13 38 3.634 3.083 0.107 - 1TET H14 39 3.791 3.327 0.017 - 1TET H15 40 3.735 3.328 0.252 - 1TET H16 41 3.658 3.182 0.320 - 1TET H17 42 3.563 3.282 0.211 - 1TET H18 43 4.257 2.563 0.371 - 1TET H19 44 4.307 2.619 0.609 - 2TET C23 45 3.675 3.220 -0.120 - 2TET O3 46 3.601 3.117 -0.134 - 2TET C24 47 3.678 3.326 -0.230 - 2TET C25 48 3.755 3.443 -0.223 - 2TET C26 49 3.757 3.531 -0.330 - 2TET C27 50 3.687 3.510 -0.451 - 2TET C28 51 3.703 3.597 -0.574 - 2TET C29 52 3.823 3.634 -0.634 - 2TET C30 53 3.817 3.719 -0.751 - 2TET C31 54 3.697 3.758 -0.806 - 2TET O4 55 3.695 3.846 -0.915 - 2TET C32 56 3.611 3.806 -1.026 - 2TET C33 57 3.580 3.721 -0.743 - 2TET C34 58 3.583 3.638 -0.633 - 2TET C35 59 3.958 3.589 -0.589 - 2TET C36 60 3.983 3.456 -0.551 - 2TET C37 61 4.117 3.410 -0.534 - 2TET C38 62 4.221 3.506 -0.540 - 2TET C39 63 4.187 3.644 -0.567 - 2TET C40 64 4.062 3.682 -0.588 - 2TET C41 65 4.297 3.750 -0.577 - 2TET N2 66 4.283 3.822 -0.452 - 2TET C42 67 4.275 3.849 -0.698 - 2TET C43 68 3.610 3.396 -0.455 - 2TET C44 69 3.603 3.305 -0.349 - 2TET H20 70 3.820 3.470 -0.140 - 2TET H21 71 3.808 3.625 -0.314 - 2TET H22 72 3.903 3.745 -0.812 - 2TET H23 73 3.653 3.719 -1.078 - 2TET H24 74 3.605 3.890 -1.095 - 2TET H25 75 3.509 3.776 -1.000 - 2TET H26 76 3.483 3.754 -0.780 - 2TET H27 77 3.492 3.618 -0.579 - 2TET H28 78 3.905 3.381 -0.541 - 2TET H29 79 4.134 3.304 -0.521 - 2TET H30 80 4.324 3.472 -0.529 - 2TET H31 81 4.043 3.788 -0.603 - 2TET H32 82 4.396 3.703 -0.585 - 2TET H33 83 4.222 3.784 -0.380 - 2TET H34 84 4.255 3.798 -0.792 - 2TET H35 85 4.364 3.913 -0.708 - 2TET H36 86 4.191 3.915 -0.676 - 2TET H37 87 3.556 3.374 -0.546 - 2TET H38 88 3.540 3.219 -0.365 - 3TET C45 89 4.389 3.903 -0.412 - 3TET O5 90 4.483 3.932 -0.483 - 3TET C46 91 4.388 3.961 -0.277 - 3TET C47 92 4.274 3.951 -0.194 - 3TET C48 93 4.265 4.008 -0.068 - 3TET C49 94 4.375 4.076 -0.017 - 3TET C50 95 4.370 4.137 0.117 - 3TET C51 96 4.323 4.067 0.230 - 3TET C52 97 4.301 4.137 0.351 - 3TET C53 98 4.336 4.264 0.363 - 3TET O6 99 4.280 4.327 0.475 - 3TET C54 100 4.299 4.474 0.489 - 3TET C55 101 4.386 4.336 0.254 - 3TET C56 102 4.410 4.269 0.134 - 3TET C57 103 4.292 3.919 0.225 - 3TET C58 104 4.396 3.830 0.188 - 3TET C59 105 4.375 3.692 0.203 - 3TET C60 106 4.253 3.638 0.239 - 3TET C61 107 4.148 3.728 0.279 - 3TET C62 108 4.171 3.868 0.273 - 3TET C63 109 4.014 3.671 0.317 - 3TET N3 110 3.916 3.710 0.213 - 3TET C64 111 3.965 3.721 0.448 - 3TET C65 112 4.491 4.082 -0.092 - 3TET C66 113 4.496 4.034 -0.222 - 3TET H39 114 4.190 3.889 -0.227 - 3TET H40 115 4.177 3.990 -0.006 - 3TET H41 116 4.268 4.088 0.442 - 3TET H42 117 4.230 4.517 0.561 - 3TET H43 118 4.280 4.530 0.398 - 3TET H44 119 4.399 4.488 0.530 - 3TET H45 120 4.409 4.442 0.258 - 3TET H46 121 4.444 4.327 0.050 - 3TET H47 122 4.486 3.867 0.140 - 3TET H48 123 4.452 3.620 0.176 - 3TET H49 124 4.242 3.530 0.250 - 3TET H50 125 4.086 3.932 0.289 - 3TET H51 126 4.020 3.562 0.323 - 3TET H52 127 3.868 3.797 0.234 - 3TET H53 128 3.955 3.830 0.437 - 3TET H54 129 4.030 3.703 0.534 - 3TET H55 130 3.871 3.676 0.482 - 3TET H56 131 4.583 4.118 -0.047 - 3TET H57 132 4.588 4.037 -0.278 - 4TET C67 133 3.835 3.618 0.148 - 4TET O7 134 3.856 3.499 0.148 - 4TET C68 135 3.727 3.667 0.062 - 4TET C69 136 3.610 3.597 0.038 - 4TET C70 137 3.513 3.635 -0.050 - 4TET C71 138 3.513 3.760 -0.112 - 4TET C72 139 3.413 3.806 -0.207 - 4TET C73 140 3.368 3.939 -0.213 - 4TET C74 141 3.277 3.979 -0.315 - 4TET C75 142 3.215 3.886 -0.402 - 4TET O8 143 3.133 3.940 -0.503 - 4TET C76 144 3.062 3.846 -0.578 - 4TET C77 145 3.245 3.751 -0.384 - 4TET C78 146 3.348 3.712 -0.293 - 4TET C79 147 3.412 4.047 -0.131 - 4TET C80 148 3.470 4.159 -0.188 - 4TET C81 149 3.513 4.269 -0.112 - 4TET C82 150 3.506 4.252 0.031 - 4TET C83 151 3.449 4.138 0.084 - 4TET C84 152 3.399 4.040 0.001 - 4TET C85 153 3.454 4.120 0.236 - 4TET N4 154 3.561 4.024 0.266 - 4TET C86 155 3.316 4.068 0.279 - 4TET C87 156 3.627 3.835 -0.082 - 4TET C88 157 3.734 3.792 -0.005 - 4TET H58 158 3.602 3.502 0.091 - 4TET H59 159 3.428 3.569 -0.065 - 4TET H60 160 3.245 4.080 -0.340 - 4TET H61 161 3.120 3.793 -0.654 - 4TET H62 162 2.983 3.897 -0.636 - 4TET H63 163 3.021 3.765 -0.517 - 4TET H64 164 3.202 3.668 -0.440 - 4TET H65 165 3.372 3.607 -0.286 - 4TET H66 166 3.479 4.160 -0.296 - 4TET H67 167 3.554 4.356 -0.163 - 4TET H68 168 3.549 4.323 0.099 - 4TET H69 169 3.351 3.948 0.035 - 4TET H70 170 3.461 4.218 0.282 - 4TET H71 171 3.545 3.924 0.275 - 4TET H72 172 3.304 4.065 0.388 - 4TET H73 173 3.304 3.968 0.237 - 4TET H74 174 3.241 4.133 0.235 - 4TET H75 175 3.638 3.933 -0.129 - 4TET H76 176 3.818 3.857 0.010 - 5CAP C89 177 4.304 2.765 0.964 - 5CAP O9 178 4.281 2.732 0.828 - 5CAP H77 179 4.266 2.864 0.991 - 5CAP H78 180 4.413 2.760 0.976 - 5CAP H79 181 4.269 2.683 1.026 - 6CAP C90 182 3.865 4.384 0.172 - 6CAP C91 183 3.864 4.231 0.212 - 6CAP C92 184 3.948 4.217 0.332 - 6CAP C93 185 3.925 4.159 0.090 - 6CAP O10 186 3.728 4.191 0.236 - 6CAP C94 187 3.697 4.061 0.253 - 6CAP O11 188 3.776 3.970 0.275 - 6CAP H80 189 3.797 4.430 0.243 - 6CAP H81 190 3.824 4.396 0.072 - 6CAP H82 191 3.966 4.427 0.175 - 6CAP H83 192 3.954 4.115 0.370 - 6CAP H84 193 3.916 4.283 0.413 - 6CAP H85 194 4.052 4.241 0.305 - 6CAP H86 195 3.939 4.056 0.126 - 6CAP H87 196 3.862 4.156 0.001 - 6CAP H88 197 4.024 4.199 0.063 - 4.32394 4.32394 4.32394 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 117400.0 - 197 - 1TET C1 1 4.444 2.876 0.642 - 1TET O1 2 4.557 2.832 0.666 - 1TET C2 3 4.360 2.816 0.534 - 1TET C3 4 4.403 2.716 0.457 - 1TET C4 5 4.336 2.666 0.350 - 1TET C5 6 4.204 2.715 0.316 - 1TET C6 7 4.131 2.652 0.207 - 1TET C7 8 4.037 2.714 0.116 - 1TET C8 9 3.949 2.634 0.040 - 1TET C9 10 3.956 2.493 0.037 - 1TET O2 11 3.872 2.426 -0.050 - 1TET C10 12 3.884 2.283 -0.048 - 1TET C11 13 4.048 2.436 0.126 - 1TET C12 14 4.134 2.509 0.211 - 1TET C13 15 4.029 2.857 0.105 - 1TET C14 16 4.138 2.937 0.071 - 1TET C15 17 4.128 3.080 0.066 - 1TET C16 18 4.007 3.139 0.102 - 1TET C17 19 3.897 3.060 0.132 - 1TET C18 20 3.911 2.922 0.133 - 1TET C19 21 3.771 3.129 0.160 - 1TET N1 22 3.732 3.207 0.044 - 1TET C20 23 3.771 3.216 0.285 - 1TET C21 24 4.154 2.822 0.398 - 1TET C22 25 4.231 2.860 0.510 - 1TET H1 26 4.504 2.676 0.469 - 1TET H2 27 4.378 2.586 0.288 - 1TET H3 28 3.880 2.683 -0.028 - 1TET H4 29 3.858 2.233 0.046 - 1TET H5 30 3.984 2.250 -0.079 - 1TET H6 31 3.808 2.246 -0.118 - 1TET H7 32 4.040 2.328 0.137 - 1TET H8 33 4.203 2.464 0.284 - 1TET H9 34 4.242 2.908 0.061 - 1TET H10 35 4.212 3.143 0.039 - 1TET H11 36 3.999 3.246 0.109 - 1TET H12 37 3.826 2.860 0.157 - 1TET H13 38 3.697 3.052 0.181 - 1TET H14 39 3.771 3.300 0.031 - 1TET H15 40 3.857 3.283 0.282 - 1TET H16 41 3.781 3.152 0.373 - 1TET H17 42 3.683 3.281 0.299 - 1TET H18 43 4.056 2.865 0.382 - 1TET H19 44 4.190 2.939 0.572 - 2TET C23 45 3.673 3.169 -0.072 - 2TET O3 46 3.617 3.054 -0.069 - 2TET C24 47 3.666 3.247 -0.194 - 2TET C25 48 3.738 3.367 -0.207 - 2TET C26 49 3.715 3.447 -0.319 - 2TET C27 50 3.645 3.399 -0.432 - 2TET C28 51 3.619 3.474 -0.553 - 2TET C29 52 3.717 3.540 -0.625 - 2TET C30 53 3.683 3.611 -0.741 - 2TET C31 54 3.548 3.630 -0.773 - 2TET O4 55 3.506 3.701 -0.886 - 2TET C32 56 3.599 3.803 -0.942 - 2TET C33 57 3.453 3.561 -0.707 - 2TET C34 58 3.488 3.481 -0.602 - 2TET C35 59 3.860 3.530 -0.588 - 2TET C36 60 3.925 3.404 -0.576 - 2TET C37 61 4.062 3.392 -0.562 - 2TET C38 62 4.144 3.508 -0.556 - 2TET C39 63 4.086 3.635 -0.574 - 2TET C40 64 3.946 3.643 -0.591 - 2TET C41 65 4.185 3.747 -0.582 - 2TET N2 66 4.193 3.813 -0.449 - 2TET C42 67 4.136 3.846 -0.685 - 2TET C43 68 3.581 3.269 -0.421 - 2TET C44 69 3.596 3.198 -0.303 - 2TET H20 70 3.800 3.409 -0.129 - 2TET H21 71 3.752 3.549 -0.320 - 2TET H22 72 3.755 3.657 -0.807 - 2TET H23 73 3.639 3.869 -0.865 - 2TET H24 74 3.541 3.869 -1.007 - 2TET H25 75 3.679 3.753 -0.997 - 2TET H26 76 3.349 3.569 -0.736 - 2TET H27 77 3.412 3.426 -0.546 - 2TET H28 78 3.867 3.313 -0.575 - 2TET H29 79 4.107 3.293 -0.555 - 2TET H30 80 4.252 3.499 -0.542 - 2TET H31 81 3.898 3.738 -0.612 - 2TET H32 82 4.288 3.716 -0.601 - 2TET H33 83 4.120 3.803 -0.380 - 2TET H34 84 4.225 3.892 -0.729 - 2TET H35 85 4.069 3.921 -0.641 - 2TET H36 86 4.084 3.802 -0.771 - 2TET H37 87 3.518 3.235 -0.502 - 2TET H38 88 3.540 3.105 -0.296 - 3TET C45 89 4.295 3.892 -0.406 - 3TET O5 90 4.393 3.904 -0.475 - 3TET C46 91 4.284 3.964 -0.281 - 3TET C47 92 4.398 4.027 -0.218 - 3TET C48 93 4.389 4.083 -0.089 - 3TET C49 94 4.280 4.062 -0.009 - 3TET C50 95 4.286 4.109 0.131 - 3TET C51 96 4.250 4.027 0.241 - 3TET C52 97 4.241 4.078 0.373 - 3TET C53 98 4.271 4.213 0.395 - 3TET O6 99 4.256 4.256 0.526 - 3TET C54 100 4.255 4.396 0.548 - 3TET C55 101 4.327 4.293 0.298 - 3TET C56 102 4.326 4.242 0.165 - 3TET C57 103 4.225 3.882 0.225 - 3TET C58 104 4.313 3.784 0.162 - 3TET C59 105 4.285 3.648 0.156 - 3TET C60 106 4.168 3.597 0.210 - 3TET C61 107 4.076 3.684 0.272 - 3TET C62 108 4.110 3.825 0.283 - 3TET C63 109 3.939 3.631 0.317 - 3TET N3 110 3.846 3.695 0.234 - 3TET C64 111 3.905 3.654 0.459 - 3TET C65 112 4.163 4.008 -0.064 - 3TET C66 113 4.168 3.971 -0.198 - 3TET H39 114 4.498 4.034 -0.261 - 3TET H40 115 4.471 4.145 -0.054 - 3TET H41 116 4.218 4.024 0.463 - 3TET H42 117 4.355 4.441 0.541 - 3TET H43 118 4.209 4.412 0.646 - 3TET H44 119 4.193 4.441 0.470 - 3TET H45 120 4.348 4.397 0.324 - 3TET H46 121 4.362 4.303 0.082 - 3TET H47 122 4.408 3.824 0.129 - 3TET H48 123 4.353 3.571 0.120 - 3TET H49 124 4.151 3.491 0.198 - 3TET H50 125 4.033 3.886 0.330 - 3TET H51 126 3.933 3.524 0.297 - 3TET H52 127 3.830 3.795 0.243 - 3TET H53 128 3.876 3.759 0.472 - 3TET H54 129 3.994 3.637 0.519 - 3TET H55 130 3.826 3.586 0.494 - 3TET H56 131 4.074 4.002 -0.002 - 3TET H57 132 4.074 3.930 -0.234 - 4TET C67 133 3.786 3.631 0.128 - 4TET O7 134 3.799 3.510 0.113 - 4TET C68 135 3.719 3.706 0.023 - 4TET C69 136 3.623 3.645 -0.061 - 4TET C70 137 3.569 3.714 -0.170 - 4TET C71 138 3.614 3.843 -0.199 - 4TET C72 139 3.552 3.921 -0.314 - 4TET C73 140 3.523 4.059 -0.311 - 4TET C74 141 3.467 4.119 -0.428 - 4TET C75 142 3.437 4.048 -0.546 - 4TET O8 143 3.388 4.100 -0.659 - 4TET C76 144 3.377 4.242 -0.674 - 4TET C77 145 3.484 3.915 -0.550 - 4TET C78 146 3.532 3.855 -0.434 - 4TET C79 147 3.535 4.144 -0.192 - 4TET C80 148 3.578 4.273 -0.192 - 4TET C81 149 3.576 4.356 -0.082 - 4TET C82 150 3.529 4.305 0.043 - 4TET C83 151 3.479 4.175 0.047 - 4TET C84 152 3.485 4.095 -0.068 - 4TET C85 153 3.420 4.126 0.176 - 4TET N4 154 3.506 4.018 0.227 - 4TET C86 155 3.277 4.076 0.159 - 4TET C87 156 3.713 3.909 -0.119 - 4TET C88 157 3.762 3.839 -0.004 - 4TET H58 158 3.597 3.540 -0.048 - 4TET H59 159 3.487 3.674 -0.230 - 4TET H60 160 3.447 4.225 -0.431 - 4TET H61 161 3.302 4.283 -0.605 - 4TET H62 162 3.336 4.260 -0.774 - 4TET H63 163 3.472 4.297 -0.665 - 4TET H64 164 3.465 3.861 -0.641 - 4TET H65 165 3.545 3.748 -0.448 - 4TET H66 166 3.619 4.311 -0.285 - 4TET H67 167 3.600 4.461 -0.097 - 4TET H68 168 3.534 4.365 0.133 - 4TET H69 169 3.446 3.994 -0.065 - 4TET H70 170 3.424 4.211 0.247 - 4TET H71 171 3.483 3.927 0.187 - 4TET H72 172 3.234 4.055 0.257 - 4TET H73 173 3.276 3.988 0.095 - 4TET H74 174 3.215 4.152 0.107 - 4TET H75 175 3.761 4.005 -0.135 - 4TET H76 176 3.835 3.891 0.058 - 5CAP C89 177 4.447 3.018 0.836 - 5CAP O9 178 4.378 2.960 0.723 - 5CAP H77 179 4.529 3.078 0.796 - 5CAP H78 180 4.481 2.938 0.903 - 5CAP H79 181 4.379 3.082 0.893 - 6CAP C90 182 3.851 4.086 0.483 - 6CAP C91 183 3.795 4.186 0.379 - 6CAP C92 184 3.883 4.187 0.264 - 6CAP C93 185 3.785 4.329 0.445 - 6CAP O10 186 3.659 4.155 0.334 - 6CAP C94 187 3.633 4.038 0.278 - 6CAP O11 188 3.705 3.941 0.278 - 6CAP H80 189 3.956 4.112 0.493 - 6CAP H81 190 3.857 3.982 0.449 - 6CAP H82 191 3.789 4.089 0.573 - 6CAP H83 192 3.870 4.277 0.204 - 6CAP H84 193 3.884 4.103 0.192 - 6CAP H85 194 3.986 4.191 0.297 - 6CAP H86 195 3.741 4.331 0.545 - 6CAP H87 196 3.886 4.368 0.457 - 6CAP H88 197 3.717 4.391 0.385 - 4.31994 4.31994 4.31994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120000.0 - 197 - 1TET C1 1 4.253 3.084 0.752 - 1TET O1 2 4.179 3.178 0.777 - 1TET C2 3 4.217 2.981 0.653 - 1TET C3 4 4.092 2.984 0.588 - 1TET C4 5 4.052 2.889 0.492 - 1TET C5 6 4.129 2.781 0.460 - 1TET C6 7 4.099 2.686 0.354 - 1TET C7 8 4.063 2.728 0.223 - 1TET C8 9 4.023 2.636 0.123 - 1TET C9 10 4.013 2.499 0.155 - 1TET O2 11 3.978 2.401 0.073 - 1TET C10 12 4.001 2.415 -0.072 - 1TET C11 13 4.053 2.459 0.283 - 1TET C12 14 4.097 2.548 0.379 - 1TET C13 15 4.061 2.867 0.180 - 1TET C14 16 4.177 2.950 0.185 - 1TET C15 17 4.167 3.086 0.146 - 1TET C16 18 4.046 3.140 0.114 - 1TET C17 19 3.935 3.057 0.114 - 1TET C18 20 3.940 2.927 0.149 - 1TET C19 21 3.798 3.118 0.088 - 1TET N1 22 3.802 3.198 -0.037 - 1TET C20 23 3.753 3.205 0.210 - 1TET C21 24 4.251 2.768 0.528 - 1TET C22 25 4.296 2.865 0.622 - 1TET H1 26 4.017 3.058 0.615 - 1TET H2 27 3.953 2.901 0.450 - 1TET H3 28 4.012 2.669 0.020 - 1TET H4 29 3.970 2.323 -0.123 - 1TET H5 30 4.107 2.438 -0.085 - 1TET H6 31 3.944 2.498 -0.115 - 1TET H7 32 4.055 2.353 0.311 - 1TET H8 33 4.125 2.514 0.478 - 1TET H9 34 4.273 2.908 0.213 - 1TET H10 35 4.257 3.145 0.157 - 1TET H11 36 4.042 3.242 0.075 - 1TET H12 37 3.844 2.875 0.148 - 1TET H13 38 3.727 3.036 0.078 - 1TET H14 39 3.820 3.297 -0.026 - 1TET H15 40 3.659 3.257 0.192 - 1TET H16 41 3.832 3.278 0.228 - 1TET H17 42 3.745 3.147 0.301 - 1TET H18 43 4.310 2.679 0.509 - 1TET H19 44 4.395 2.848 0.664 - 2TET C23 45 3.739 3.167 -0.156 - 2TET O3 46 3.710 3.048 -0.173 - 2TET C24 47 3.725 3.261 -0.266 - 2TET C25 48 3.800 3.379 -0.277 - 2TET C26 49 3.776 3.474 -0.380 - 2TET C27 50 3.682 3.441 -0.485 - 2TET C28 51 3.638 3.537 -0.587 - 2TET C29 52 3.735 3.618 -0.660 - 2TET C30 53 3.685 3.710 -0.751 - 2TET C31 54 3.548 3.728 -0.773 - 2TET O4 55 3.513 3.835 -0.850 - 2TET C32 56 3.428 3.801 -0.964 - 2TET C33 57 3.457 3.649 -0.707 - 2TET C34 58 3.500 3.552 -0.614 - 2TET C35 59 3.882 3.601 -0.663 - 2TET C36 60 3.935 3.476 -0.685 - 2TET C37 61 4.075 3.459 -0.692 - 2TET C38 62 4.158 3.570 -0.685 - 2TET C39 63 4.105 3.694 -0.658 - 2TET C40 64 3.968 3.711 -0.643 - 2TET C41 65 4.200 3.811 -0.644 - 2TET N2 66 4.196 3.865 -0.505 - 2TET C42 67 4.179 3.928 -0.747 - 2TET C43 68 3.604 3.326 -0.469 - 2TET C44 69 3.630 3.235 -0.365 - 2TET H20 70 3.886 3.391 -0.211 - 2TET H21 71 3.837 3.564 -0.384 - 2TET H22 72 3.754 3.766 -0.813 - 2TET H23 73 3.392 3.890 -1.014 - 2TET H24 74 3.347 3.736 -0.931 - 2TET H25 75 3.488 3.745 -1.038 - 2TET H26 76 3.350 3.660 -0.722 - 2TET H27 77 3.426 3.498 -0.557 - 2TET H28 78 3.878 3.384 -0.697 - 2TET H29 79 4.113 3.359 -0.705 - 2TET H30 80 4.265 3.561 -0.704 - 2TET H31 81 3.921 3.807 -0.625 - 2TET H32 82 4.300 3.769 -0.652 - 2TET H33 83 4.118 3.838 -0.446 - 2TET H34 84 4.209 4.023 -0.703 - 2TET H35 85 4.074 3.941 -0.779 - 2TET H36 86 4.234 3.908 -0.840 - 2TET H37 87 3.528 3.296 -0.541 - 2TET H38 88 3.570 3.146 -0.362 - 3TET C45 89 4.301 3.926 -0.443 - 3TET O5 90 4.397 3.959 -0.515 - 3TET C46 91 4.307 3.959 -0.296 - 3TET C47 92 4.195 3.929 -0.216 - 3TET C48 93 4.190 3.977 -0.083 - 3TET C49 94 4.299 4.040 -0.023 - 3TET C50 95 4.290 4.083 0.117 - 3TET C51 96 4.250 3.999 0.223 - 3TET C52 97 4.254 4.055 0.357 - 3TET C53 98 4.297 4.181 0.384 - 3TET O6 99 4.302 4.238 0.510 - 3TET C54 100 4.359 4.160 0.612 - 3TET C55 101 4.332 4.264 0.278 - 3TET C56 102 4.329 4.214 0.146 - 3TET C57 103 4.227 3.848 0.201 - 3TET C58 104 4.320 3.771 0.124 - 3TET C59 105 4.305 3.634 0.106 - 3TET C60 106 4.199 3.576 0.164 - 3TET C61 107 4.096 3.642 0.238 - 3TET C62 108 4.117 3.784 0.260 - 3TET C63 109 3.967 3.569 0.276 - 3TET N3 110 3.869 3.633 0.194 - 3TET C64 111 3.934 3.587 0.427 - 3TET C65 112 4.412 4.064 -0.099 - 3TET C66 113 4.414 4.027 -0.232 - 3TET H39 114 4.106 3.878 -0.250 - 3TET H40 115 4.096 3.966 -0.031 - 3TET H41 116 4.238 3.990 0.442 - 3TET H42 117 4.351 4.198 0.715 - 3TET H43 118 4.466 4.150 0.593 - 3TET H44 119 4.322 4.057 0.612 - 3TET H45 120 4.359 4.367 0.297 - 3TET H46 121 4.357 4.275 0.060 - 3TET H47 122 4.403 3.815 0.072 - 3TET H48 123 4.381 3.580 0.051 - 3TET H49 124 4.196 3.467 0.160 - 3TET H50 125 4.038 3.836 0.312 - 3TET H51 126 3.978 3.465 0.244 - 3TET H52 127 3.826 3.720 0.229 - 3TET H53 128 3.889 3.685 0.443 - 3TET H54 129 4.027 3.586 0.486 - 3TET H55 130 3.879 3.505 0.471 - 3TET H56 131 4.498 4.119 -0.060 - 3TET H57 132 4.500 4.054 -0.291 - 4TET C67 133 3.819 3.586 0.073 - 4TET O7 134 3.844 3.465 0.041 - 4TET C68 135 3.755 3.674 -0.024 - 4TET C69 136 3.655 3.626 -0.109 - 4TET C70 137 3.587 3.706 -0.203 - 4TET C71 138 3.615 3.842 -0.209 - 4TET C72 139 3.545 3.932 -0.302 - 4TET C73 140 3.471 4.054 -0.260 - 4TET C74 141 3.420 4.131 -0.366 - 4TET C75 142 3.429 4.101 -0.499 - 4TET O8 143 3.367 4.183 -0.591 - 4TET C76 144 3.318 4.127 -0.722 - 4TET C77 145 3.497 3.985 -0.534 - 4TET C78 146 3.553 3.900 -0.438 - 4TET C79 147 3.466 4.110 -0.122 - 4TET C80 148 3.486 4.248 -0.106 - 4TET C81 149 3.493 4.305 0.019 - 4TET C82 150 3.462 4.229 0.128 - 4TET C83 151 3.433 4.092 0.115 - 4TET C84 152 3.440 4.032 -0.012 - 4TET C85 153 3.400 4.002 0.241 - 4TET N4 154 3.503 3.906 0.248 - 4TET C86 155 3.267 3.930 0.228 - 4TET C87 156 3.719 3.890 -0.130 - 4TET C88 157 3.788 3.814 -0.046 - 4TET H58 158 3.634 3.519 -0.098 - 4TET H59 159 3.517 3.661 -0.273 - 4TET H60 160 3.375 4.226 -0.339 - 4TET H61 161 3.301 4.020 -0.718 - 4TET H62 162 3.397 4.149 -0.796 - 4TET H63 163 3.229 4.178 -0.758 - 4TET H64 164 3.506 3.957 -0.638 - 4TET H65 165 3.609 3.815 -0.475 - 4TET H66 166 3.499 4.316 -0.189 - 4TET H67 167 3.507 4.412 0.019 - 4TET H68 168 3.467 4.275 0.226 - 4TET H69 169 3.428 3.926 -0.029 - 4TET H70 170 3.396 4.068 0.329 - 4TET H71 171 3.499 3.829 0.182 - 4TET H72 172 3.257 3.864 0.315 - 4TET H73 173 3.261 3.863 0.140 - 4TET H74 174 3.183 3.998 0.228 - 4TET H75 175 3.751 3.993 -0.143 - 4TET H76 176 3.868 3.857 0.013 - 5CAP C89 177 4.421 3.173 0.904 - 5CAP O9 178 4.381 3.080 0.797 - 5CAP H77 179 4.414 3.272 0.858 - 5CAP H78 180 4.519 3.144 0.943 - 5CAP H79 181 4.353 3.167 0.989 - 6CAP C90 182 3.764 4.267 0.385 - 6CAP C91 183 3.789 4.117 0.356 - 6CAP C92 184 3.873 4.053 0.474 - 6CAP C93 185 3.869 4.097 0.223 - 6CAP O10 186 3.658 4.054 0.349 - 6CAP C94 187 3.629 3.940 0.286 - 6CAP O11 188 3.705 3.843 0.270 - 6CAP H80 189 3.694 4.274 0.467 - 6CAP H81 190 3.713 4.318 0.302 - 6CAP H82 191 3.857 4.316 0.412 - 6CAP H83 192 3.966 4.108 0.493 - 6CAP H84 193 3.889 3.947 0.452 - 6CAP H85 194 3.815 4.069 0.565 - 6CAP H86 195 3.820 4.138 0.133 - 6CAP H87 196 3.963 4.152 0.234 - 6CAP H88 197 3.900 3.993 0.209 - 4.32087 4.32087 4.32087 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 121600.0 - 197 - 1TET C1 1 4.469 2.966 0.637 - 1TET O1 2 4.583 3.013 0.616 - 1TET C2 3 4.393 2.915 0.523 - 1TET C3 4 4.462 2.868 0.407 - 1TET C4 5 4.395 2.801 0.306 - 1TET C5 6 4.256 2.789 0.307 - 1TET C6 7 4.184 2.718 0.200 - 1TET C7 8 4.074 2.781 0.134 - 1TET C8 9 3.997 2.708 0.044 - 1TET C9 10 4.026 2.579 0.018 - 1TET O2 11 3.955 2.509 -0.077 - 1TET C10 12 3.999 2.528 -0.217 - 1TET C11 13 4.136 2.511 0.084 - 1TET C12 14 4.216 2.586 0.171 - 1TET C13 15 4.045 2.918 0.139 - 1TET C14 16 4.143 3.013 0.123 - 1TET C15 17 4.116 3.150 0.112 - 1TET C16 18 3.984 3.190 0.122 - 1TET C17 19 3.878 3.099 0.145 - 1TET C18 20 3.911 2.963 0.151 - 1TET C19 21 3.737 3.136 0.145 - 1TET N1 22 3.702 3.226 0.033 - 1TET C20 23 3.699 3.202 0.276 - 1TET C21 24 4.185 2.844 0.419 - 1TET C22 25 4.253 2.904 0.525 - 1TET H1 26 4.571 2.877 0.404 - 1TET H2 27 4.451 2.764 0.220 - 1TET H3 28 3.917 2.757 -0.010 - 1TET H4 29 4.094 2.478 -0.233 - 1TET H5 30 4.005 2.635 -0.238 - 1TET H6 31 3.922 2.480 -0.280 - 1TET H7 32 4.156 2.408 0.058 - 1TET H8 33 4.301 2.545 0.224 - 1TET H9 34 4.248 2.988 0.107 - 1TET H10 35 4.197 3.220 0.092 - 1TET H11 36 3.955 3.292 0.095 - 1TET H12 37 3.830 2.892 0.165 - 1TET H13 38 3.676 3.047 0.130 - 1TET H14 39 3.742 3.320 0.043 - 1TET H15 40 3.747 3.147 0.357 - 1TET H16 41 3.590 3.204 0.279 - 1TET H17 42 3.740 3.304 0.282 - 1TET H18 43 4.079 2.822 0.427 - 1TET H19 44 4.199 2.946 0.609 - 2TET C23 45 3.638 3.184 -0.084 - 2TET O3 46 3.583 3.077 -0.096 - 2TET C24 47 3.635 3.271 -0.207 - 2TET C25 48 3.577 3.228 -0.328 - 2TET C26 49 3.590 3.305 -0.446 - 2TET C27 50 3.654 3.432 -0.448 - 2TET C28 51 3.648 3.523 -0.559 - 2TET C29 52 3.774 3.561 -0.626 - 2TET C30 53 3.749 3.646 -0.735 - 2TET C31 54 3.626 3.701 -0.780 - 2TET O4 55 3.632 3.801 -0.881 - 2TET C32 56 3.509 3.841 -0.943 - 2TET C33 57 3.511 3.664 -0.711 - 2TET C34 58 3.519 3.570 -0.604 - 2TET C35 59 3.907 3.508 -0.600 - 2TET C36 60 3.929 3.369 -0.580 - 2TET C37 61 4.054 3.309 -0.560 - 2TET C38 62 4.163 3.396 -0.552 - 2TET C39 63 4.145 3.534 -0.578 - 2TET C40 64 4.015 3.589 -0.604 - 2TET C41 65 4.272 3.625 -0.572 - 2TET N2 66 4.264 3.687 -0.434 - 2TET C42 67 4.274 3.727 -0.685 - 2TET C43 68 3.708 3.472 -0.323 - 2TET C44 69 3.693 3.396 -0.208 - 2TET H20 70 3.525 3.132 -0.326 - 2TET H21 71 3.543 3.282 -0.541 - 2TET H22 72 3.835 3.676 -0.794 - 2TET H23 73 3.469 3.909 -0.868 - 2TET H24 74 3.443 3.757 -0.966 - 2TET H25 75 3.522 3.904 -1.032 - 2TET H26 76 3.414 3.708 -0.727 - 2TET H27 77 3.434 3.535 -0.546 - 2TET H28 78 3.839 3.310 -0.591 - 2TET H29 79 4.064 3.201 -0.557 - 2TET H30 80 4.262 3.354 -0.546 - 2TET H31 81 3.997 3.691 -0.637 - 2TET H32 82 4.355 3.554 -0.583 - 2TET H33 83 4.172 3.717 -0.400 - 2TET H34 84 4.321 3.676 -0.769 - 2TET H35 85 4.340 3.810 -0.654 - 2TET H36 86 4.179 3.775 -0.708 - 2TET H37 87 3.759 3.569 -0.322 - 2TET H38 88 3.746 3.434 -0.121 - 3TET C45 89 4.375 3.718 -0.363 - 3TET O5 90 4.486 3.695 -0.402 - 3TET C46 91 4.364 3.783 -0.231 - 3TET C47 92 4.475 3.842 -0.167 - 3TET C48 93 4.456 3.911 -0.046 - 3TET C49 94 4.333 3.928 0.008 - 3TET C50 95 4.310 4.013 0.128 - 3TET C51 96 4.243 3.967 0.247 - 3TET C52 97 4.227 4.053 0.351 - 3TET C53 98 4.275 4.183 0.346 - 3TET O6 99 4.273 4.273 0.449 - 3TET C54 100 4.223 4.223 0.581 - 3TET C55 101 4.341 4.228 0.227 - 3TET C56 102 4.357 4.143 0.124 - 3TET C57 103 4.198 3.828 0.256 - 3TET C58 104 4.288 3.724 0.249 - 3TET C59 105 4.248 3.589 0.238 - 3TET C60 106 4.108 3.566 0.255 - 3TET C61 107 4.020 3.674 0.276 - 3TET C62 108 4.066 3.799 0.274 - 3TET C63 109 3.874 3.631 0.306 - 3TET N3 110 3.797 3.705 0.208 - 3TET C64 111 3.838 3.672 0.452 - 3TET C65 112 4.224 3.864 -0.051 - 3TET C66 113 4.236 3.798 -0.171 - 3TET H39 114 4.572 3.827 -0.212 - 3TET H40 115 4.544 3.956 -0.003 - 3TET H41 116 4.177 4.022 0.442 - 3TET H42 117 4.247 4.301 0.653 - 3TET H43 118 4.272 4.130 0.610 - 3TET H44 119 4.114 4.206 0.577 - 3TET H45 120 4.360 4.335 0.218 - 3TET H46 121 4.411 4.182 0.037 - 3TET H47 122 4.394 3.747 0.237 - 3TET H48 123 4.325 3.518 0.212 - 3TET H49 124 4.067 3.467 0.245 - 3TET H50 125 3.994 3.878 0.295 - 3TET H51 126 3.855 3.524 0.299 - 3TET H52 127 3.795 3.807 0.215 - 3TET H53 128 3.919 3.641 0.519 - 3TET H54 129 3.743 3.625 0.481 - 3TET H55 130 3.824 3.780 0.449 - 3TET H56 131 4.127 3.866 -0.005 - 3TET H57 132 4.145 3.758 -0.213 - 4TET C67 133 3.716 3.647 0.109 - 4TET O7 134 3.704 3.526 0.114 - 4TET C68 135 3.659 3.717 -0.000 - 4TET C69 136 3.543 3.671 -0.065 - 4TET C70 137 3.485 3.741 -0.170 - 4TET C71 138 3.531 3.863 -0.217 - 4TET C72 139 3.456 3.947 -0.321 - 4TET C73 140 3.450 4.090 -0.312 - 4TET C74 141 3.391 4.163 -0.422 - 4TET C75 142 3.336 4.101 -0.536 - 4TET O8 143 3.273 4.184 -0.626 - 4TET C76 144 3.237 4.128 -0.757 - 4TET C77 145 3.335 3.959 -0.536 - 4TET C78 146 3.395 3.883 -0.435 - 4TET C79 147 3.489 4.174 -0.198 - 4TET C80 148 3.572 4.282 -0.216 - 4TET C81 149 3.623 4.352 -0.107 - 4TET C82 150 3.582 4.318 0.022 - 4TET C83 151 3.494 4.211 0.042 - 4TET C84 152 3.456 4.134 -0.064 - 4TET C85 153 3.463 4.160 0.181 - 4TET N4 154 3.546 4.048 0.216 - 4TET C86 155 3.319 4.114 0.204 - 4TET C87 156 3.644 3.912 -0.154 - 4TET C88 157 3.702 3.845 -0.044 - 4TET H58 158 3.497 3.575 -0.042 - 4TET H59 159 3.388 3.717 -0.215 - 4TET H60 160 3.383 4.272 -0.424 - 4TET H61 161 3.303 4.045 -0.786 - 4TET H62 162 3.245 4.204 -0.835 - 4TET H63 163 3.134 4.092 -0.757 - 4TET H64 164 3.318 3.905 -0.629 - 4TET H65 165 3.401 3.775 -0.444 - 4TET H66 166 3.596 4.305 -0.320 - 4TET H67 167 3.678 4.445 -0.124 - 4TET H68 168 3.624 4.372 0.106 - 4TET H69 169 3.394 4.046 -0.049 - 4TET H70 170 3.485 4.244 0.248 - 4TET H71 171 3.550 3.974 0.145 - 4TET H72 172 3.289 4.109 0.308 - 4TET H73 173 3.308 4.013 0.162 - 4TET H74 174 3.255 4.183 0.150 - 4TET H75 175 3.691 4.005 -0.183 - 4TET H76 176 3.785 3.893 0.007 - 5CAP C89 177 4.480 3.027 0.870 - 5CAP O9 178 4.412 2.961 0.761 - 5CAP H77 179 4.588 3.030 0.857 - 5CAP H78 180 4.456 2.971 0.962 - 5CAP H79 181 4.441 3.129 0.878 - 6CAP C90 182 3.889 4.213 0.333 - 6CAP C91 183 3.787 4.195 0.444 - 6CAP C92 184 3.768 4.323 0.524 - 6CAP C93 185 3.824 4.092 0.551 - 6CAP O10 186 3.665 4.168 0.374 - 6CAP C94 187 3.654 4.057 0.298 - 6CAP O11 188 3.728 3.966 0.284 - 6CAP H80 189 3.923 4.114 0.301 - 6CAP H81 190 3.978 4.266 0.371 - 6CAP H82 191 3.854 4.263 0.242 - 6CAP H83 192 3.689 4.307 0.597 - 6CAP H84 193 3.763 4.407 0.454 - 6CAP H85 194 3.857 4.344 0.585 - 6CAP H86 195 3.912 4.129 0.604 - 6CAP H87 196 3.743 4.089 0.625 - 6CAP H88 197 3.839 3.994 0.503 - 4.32475 4.32475 4.32475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122000.0 - 197 - 1TET C1 1 4.286 2.948 0.770 - 1TET O1 2 4.375 2.891 0.832 - 1TET C2 3 4.233 2.882 0.655 - 1TET C3 4 4.275 2.751 0.618 - 1TET C4 5 4.212 2.679 0.508 - 1TET C5 6 4.113 2.742 0.428 - 1TET C6 7 4.056 2.662 0.316 - 1TET C7 8 3.997 2.723 0.195 - 1TET C8 9 3.941 2.642 0.094 - 1TET C9 10 3.935 2.505 0.110 - 1TET O2 11 3.903 2.412 0.016 - 1TET C10 12 3.883 2.452 -0.117 - 1TET C11 13 3.982 2.445 0.225 - 1TET C12 14 4.036 2.523 0.328 - 1TET C13 15 4.001 2.872 0.172 - 1TET C14 16 4.122 2.942 0.172 - 1TET C15 17 4.114 3.085 0.160 - 1TET C16 18 3.996 3.146 0.132 - 1TET C17 19 3.875 3.076 0.116 - 1TET C18 20 3.879 2.940 0.142 - 1TET C19 21 3.747 3.141 0.071 - 1TET N1 22 3.762 3.231 -0.048 - 1TET C20 23 3.686 3.216 0.185 - 1TET C21 24 4.077 2.879 0.462 - 1TET C22 25 4.136 2.951 0.573 - 1TET H1 26 4.347 2.693 0.674 - 1TET H2 27 4.249 2.580 0.485 - 1TET H3 28 3.912 2.698 0.005 - 1TET H4 29 3.779 2.473 -0.143 - 1TET H5 30 3.921 2.375 -0.184 - 1TET H6 31 3.935 2.545 -0.144 - 1TET H7 32 3.973 2.337 0.238 - 1TET H8 33 4.071 2.468 0.414 - 1TET H9 34 4.221 2.898 0.185 - 1TET H10 35 4.207 3.141 0.166 - 1TET H11 36 4.000 3.252 0.103 - 1TET H12 37 3.788 2.882 0.125 - 1TET H13 38 3.671 3.063 0.052 - 1TET H14 39 3.801 3.325 -0.037 - 1TET H15 40 3.670 3.156 0.276 - 1TET H16 41 3.589 3.257 0.156 - 1TET H17 42 3.742 3.305 0.216 - 1TET H18 43 3.993 2.923 0.411 - 1TET H19 44 4.097 3.049 0.596 - 2TET C23 45 3.714 3.195 -0.168 - 2TET O3 46 3.649 3.090 -0.173 - 2TET C24 47 3.716 3.279 -0.293 - 2TET C25 48 3.644 3.248 -0.413 - 2TET C26 49 3.640 3.342 -0.521 - 2TET C27 50 3.711 3.464 -0.517 - 2TET C28 51 3.704 3.556 -0.629 - 2TET C29 52 3.813 3.609 -0.698 - 2TET C30 53 3.793 3.706 -0.797 - 2TET C31 54 3.667 3.762 -0.825 - 2TET O4 55 3.665 3.876 -0.900 - 2TET C32 56 3.551 3.956 -0.871 - 2TET C33 57 3.559 3.699 -0.762 - 2TET C34 58 3.578 3.598 -0.668 - 2TET C35 59 3.949 3.564 -0.673 - 2TET C36 60 3.977 3.427 -0.661 - 2TET C37 61 4.107 3.388 -0.635 - 2TET C38 62 4.212 3.484 -0.633 - 2TET C39 63 4.184 3.619 -0.652 - 2TET C40 64 4.054 3.662 -0.665 - 2TET C41 65 4.299 3.719 -0.644 - 2TET N2 66 4.276 3.807 -0.525 - 2TET C42 67 4.300 3.805 -0.774 - 2TET C43 68 3.786 3.490 -0.400 - 2TET C44 69 3.787 3.399 -0.292 - 2TET H20 70 3.598 3.153 -0.438 - 2TET H21 71 3.585 3.312 -0.610 - 2TET H22 72 3.873 3.748 -0.857 - 2TET H23 73 3.582 4.060 -0.889 - 2TET H24 74 3.503 3.952 -0.774 - 2TET H25 75 3.469 3.923 -0.937 - 2TET H26 76 3.455 3.728 -0.773 - 2TET H27 77 3.489 3.551 -0.626 - 2TET H28 78 3.900 3.350 -0.657 - 2TET H29 79 4.127 3.282 -0.624 - 2TET H30 80 4.315 3.451 -0.625 - 2TET H31 81 4.035 3.768 -0.676 - 2TET H32 82 4.396 3.668 -0.637 - 2TET H33 83 4.184 3.815 -0.481 - 2TET H34 84 4.220 3.879 -0.776 - 2TET H35 85 4.292 3.742 -0.863 - 2TET H36 86 4.390 3.866 -0.779 - 2TET H37 87 3.848 3.578 -0.395 - 2TET H38 88 3.850 3.423 -0.207 - 3TET C45 89 4.378 3.875 -0.468 - 3TET O5 90 4.494 3.866 -0.514 - 3TET C46 91 4.347 3.945 -0.342 - 3TET C47 92 4.450 4.006 -0.270 - 3TET C48 93 4.422 4.074 -0.149 - 3TET C49 94 4.299 4.061 -0.088 - 3TET C50 95 4.274 4.122 0.042 - 3TET C51 96 4.248 4.045 0.159 - 3TET C52 97 4.215 4.108 0.276 - 3TET C53 98 4.220 4.245 0.292 - 3TET O6 99 4.190 4.292 0.418 - 3TET C54 100 4.247 4.423 0.441 - 3TET C55 101 4.248 4.322 0.180 - 3TET C56 102 4.270 4.263 0.053 - 3TET C57 103 4.257 3.898 0.160 - 3TET C58 104 4.367 3.832 0.099 - 3TET C59 105 4.360 3.691 0.087 - 3TET C60 106 4.255 3.618 0.141 - 3TET C61 107 4.151 3.679 0.203 - 3TET C62 108 4.150 3.820 0.211 - 3TET C63 109 4.033 3.602 0.254 - 3TET N3 110 3.911 3.656 0.194 - 3TET C64 111 4.018 3.615 0.410 - 3TET C65 112 4.194 4.004 -0.164 - 3TET C66 113 4.217 3.952 -0.288 - 3TET H39 114 4.547 4.006 -0.320 - 3TET H40 115 4.506 4.124 -0.104 - 3TET H41 116 4.194 4.047 0.363 - 3TET H42 117 4.355 4.427 0.418 - 3TET H43 118 4.236 4.453 0.546 - 3TET H44 119 4.190 4.494 0.380 - 3TET H45 120 4.243 4.430 0.174 - 3TET H46 121 4.280 4.326 -0.036 - 3TET H47 122 4.449 3.886 0.055 - 3TET H48 123 4.441 3.647 0.030 - 3TET H49 124 4.252 3.510 0.138 - 3TET H50 125 4.067 3.877 0.250 - 3TET H51 126 4.049 3.496 0.237 - 3TET H52 127 3.885 3.752 0.217 - 3TET H53 128 4.106 3.578 0.463 - 3TET H54 129 3.934 3.559 0.451 - 3TET H55 130 4.005 3.721 0.436 - 3TET H56 131 4.093 4.008 -0.124 - 3TET H57 132 4.127 3.920 -0.339 - 4TET C67 133 3.860 3.596 0.082 - 4TET O7 134 3.896 3.487 0.043 - 4TET C68 135 3.757 3.675 0.010 - 4TET C69 136 3.658 3.606 -0.061 - 4TET C70 137 3.572 3.674 -0.148 - 4TET C71 138 3.586 3.814 -0.163 - 4TET C72 139 3.494 3.886 -0.257 - 4TET C73 140 3.431 4.009 -0.234 - 4TET C74 141 3.364 4.070 -0.345 - 4TET C75 142 3.360 4.011 -0.469 - 4TET O8 143 3.309 4.084 -0.571 - 4TET C76 144 3.190 4.020 -0.625 - 4TET C77 145 3.407 3.885 -0.485 - 4TET C78 146 3.482 3.818 -0.381 - 4TET C79 147 3.437 4.081 -0.110 - 4TET C80 148 3.469 4.212 -0.119 - 4TET C81 149 3.494 4.286 -0.002 - 4TET C82 150 3.473 4.226 0.121 - 4TET C83 151 3.447 4.089 0.130 - 4TET C84 152 3.418 4.017 0.013 - 4TET C85 153 3.454 4.016 0.262 - 4TET N4 154 3.577 3.939 0.268 - 4TET C86 155 3.335 3.929 0.277 - 4TET C87 156 3.686 3.884 -0.087 - 4TET C88 157 3.771 3.816 -0.007 - 4TET H58 158 3.653 3.499 -0.048 - 4TET H59 159 3.500 3.616 -0.205 - 4TET H60 160 3.320 4.168 -0.332 - 4TET H61 161 3.140 3.952 -0.556 - 4TET H62 162 3.216 3.967 -0.717 - 4TET H63 163 3.123 4.103 -0.652 - 4TET H64 164 3.397 3.845 -0.584 - 4TET H65 165 3.530 3.722 -0.396 - 4TET H66 166 3.489 4.249 -0.219 - 4TET H67 167 3.531 4.386 -0.017 - 4TET H68 168 3.488 4.289 0.209 - 4TET H69 169 3.389 3.913 0.001 - 4TET H70 170 3.443 4.091 0.343 - 4TET H71 171 3.601 3.875 0.194 - 4TET H72 172 3.324 3.885 0.378 - 4TET H73 173 3.346 3.839 0.215 - 4TET H74 174 3.248 3.989 0.251 - 4TET H75 175 3.697 3.991 -0.103 - 4TET H76 176 3.852 3.872 0.036 - 5CAP C89 177 4.302 3.148 0.898 - 5CAP O9 178 4.241 3.074 0.792 - 5CAP H77 179 4.307 3.082 0.986 - 5CAP H78 180 4.241 3.234 0.925 - 5CAP H79 181 4.401 3.191 0.876 - 6CAP C90 182 3.854 4.209 0.408 - 6CAP C91 183 3.796 4.109 0.508 - 6CAP C92 184 3.746 4.184 0.632 - 6CAP C93 185 3.907 4.014 0.551 - 6CAP O10 186 3.682 4.038 0.454 - 6CAP C94 187 3.695 3.968 0.339 - 6CAP O11 188 3.800 3.915 0.298 - 6CAP H80 189 3.927 4.272 0.460 - 6CAP H81 190 3.774 4.262 0.357 - 6CAP H82 191 3.904 4.151 0.330 - 6CAP H83 192 3.677 4.262 0.600 - 6CAP H84 193 3.825 4.235 0.689 - 6CAP H85 194 3.692 4.116 0.700 - 6CAP H86 195 3.865 3.917 0.580 - 6CAP H87 196 3.973 3.988 0.468 - 6CAP H88 197 3.972 4.051 0.631 - 4.32463 4.32463 4.32463 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122800.0 - 197 - 1TET C1 1 4.076 2.910 0.817 - 1TET O1 2 4.139 2.850 0.904 - 1TET C2 3 4.100 2.860 0.678 - 1TET C3 4 4.216 2.790 0.655 - 1TET C4 5 4.235 2.739 0.525 - 1TET C5 6 4.134 2.754 0.427 - 1TET C6 7 4.151 2.694 0.290 - 1TET C7 8 4.140 2.756 0.168 - 1TET C8 9 4.147 2.680 0.046 - 1TET C9 10 4.169 2.545 0.039 - 1TET O2 11 4.175 2.463 -0.069 - 1TET C10 12 4.137 2.532 -0.195 - 1TET C11 13 4.186 2.484 0.162 - 1TET C12 14 4.174 2.550 0.282 - 1TET C13 15 4.115 2.900 0.146 - 1TET C14 16 4.220 2.991 0.144 - 1TET C15 17 4.196 3.122 0.127 - 1TET C16 18 4.067 3.180 0.122 - 1TET C17 19 3.954 3.093 0.128 - 1TET C18 20 3.984 2.956 0.146 - 1TET C19 21 3.810 3.145 0.116 - 1TET N1 22 3.790 3.221 -0.002 - 1TET C20 23 3.777 3.236 0.237 - 1TET C21 24 4.016 2.823 0.455 - 1TET C22 25 3.996 2.880 0.582 - 1TET H1 26 4.296 2.767 0.723 - 1TET H2 27 4.323 2.677 0.513 - 1TET H3 28 4.151 2.734 -0.048 - 1TET H4 29 4.116 2.461 -0.275 - 1TET H5 30 4.219 2.597 -0.226 - 1TET H6 31 4.049 2.596 -0.187 - 1TET H7 32 4.190 2.376 0.161 - 1TET H8 33 4.173 2.496 0.376 - 1TET H9 34 4.324 2.958 0.146 - 1TET H10 35 4.281 3.190 0.131 - 1TET H11 36 4.057 3.287 0.112 - 1TET H12 37 3.899 2.888 0.140 - 1TET H13 38 3.745 3.057 0.110 - 1TET H14 39 3.809 3.321 0.004 - 1TET H15 40 3.803 3.183 0.328 - 1TET H16 41 3.674 3.268 0.234 - 1TET H17 42 3.837 3.328 0.236 - 1TET H18 43 3.935 2.824 0.383 - 1TET H19 44 3.904 2.932 0.607 - 2TET C23 45 3.709 3.181 -0.110 - 2TET O3 46 3.666 3.069 -0.119 - 2TET C24 47 3.679 3.275 -0.225 - 2TET C25 48 3.570 3.247 -0.308 - 2TET C26 49 3.531 3.334 -0.405 - 2TET C27 50 3.612 3.446 -0.442 - 2TET C28 51 3.588 3.525 -0.562 - 2TET C29 52 3.690 3.564 -0.652 - 2TET C30 53 3.649 3.634 -0.763 - 2TET C31 54 3.515 3.681 -0.786 - 2TET O4 55 3.491 3.748 -0.906 - 2TET C32 56 3.353 3.783 -0.931 - 2TET C33 57 3.417 3.650 -0.689 - 2TET C34 58 3.452 3.565 -0.581 - 2TET C35 59 3.834 3.533 -0.642 - 2TET C36 60 3.871 3.398 -0.609 - 2TET C37 61 4.005 3.374 -0.593 - 2TET C38 62 4.104 3.473 -0.615 - 2TET C39 63 4.066 3.602 -0.653 - 2TET C40 64 3.929 3.628 -0.678 - 2TET C41 65 4.169 3.716 -0.673 - 2TET N2 66 4.174 3.802 -0.557 - 2TET C42 67 4.147 3.803 -0.796 - 2TET C43 68 3.728 3.470 -0.361 - 2TET C44 69 3.756 3.391 -0.248 - 2TET H20 70 3.504 3.163 -0.292 - 2TET H21 71 3.449 3.294 -0.464 - 2TET H22 72 3.716 3.649 -0.847 - 2TET H23 73 3.311 3.843 -0.850 - 2TET H24 74 3.291 3.693 -0.943 - 2TET H25 75 3.346 3.841 -1.023 - 2TET H26 76 3.310 3.668 -0.689 - 2TET H27 77 3.376 3.537 -0.510 - 2TET H28 78 3.799 3.319 -0.588 - 2TET H29 79 4.040 3.276 -0.564 - 2TET H30 80 4.211 3.451 -0.620 - 2TET H31 81 3.906 3.727 -0.717 - 2TET H32 82 4.265 3.664 -0.682 - 2TET H33 83 4.089 3.830 -0.507 - 2TET H34 84 4.055 3.863 -0.792 - 2TET H35 85 4.136 3.731 -0.878 - 2TET H36 86 4.234 3.867 -0.806 - 2TET H37 87 3.781 3.564 -0.359 - 2TET H38 88 3.844 3.414 -0.188 - 3TET C45 89 4.293 3.843 -0.502 - 3TET O5 90 4.401 3.819 -0.554 - 3TET C46 91 4.290 3.918 -0.371 - 3TET C47 92 4.391 4.008 -0.335 - 3TET C48 93 4.390 4.065 -0.210 - 3TET C49 94 4.300 4.033 -0.114 - 3TET C50 95 4.294 4.101 0.022 - 3TET C51 96 4.278 4.030 0.144 - 3TET C52 97 4.271 4.095 0.269 - 3TET C53 98 4.276 4.236 0.274 - 3TET O6 99 4.266 4.313 0.382 - 3TET C54 100 4.265 4.249 0.509 - 3TET C55 101 4.290 4.306 0.157 - 3TET C56 102 4.310 4.243 0.030 - 3TET C57 103 4.271 3.880 0.153 - 3TET C58 104 4.381 3.805 0.106 - 3TET C59 105 4.379 3.667 0.116 - 3TET C60 106 4.262 3.600 0.166 - 3TET C61 107 4.154 3.677 0.214 - 3TET C62 108 4.159 3.816 0.207 - 3TET C63 109 4.027 3.610 0.264 - 3TET N3 110 3.915 3.671 0.191 - 3TET C64 111 4.009 3.630 0.412 - 3TET C65 112 4.197 3.941 -0.142 - 3TET C66 113 4.191 3.888 -0.272 - 3TET H39 114 4.464 4.036 -0.410 - 3TET H40 115 4.470 4.131 -0.181 - 3TET H41 116 4.247 4.038 0.357 - 3TET H42 117 4.194 4.167 0.518 - 3TET H43 118 4.243 4.322 0.588 - 3TET H44 119 4.364 4.208 0.529 - 3TET H45 120 4.288 4.415 0.157 - 3TET H46 121 4.310 4.305 -0.059 - 3TET H47 122 4.471 3.846 0.062 - 3TET H48 123 4.459 3.602 0.079 - 3TET H49 124 4.261 3.492 0.177 - 3TET H50 125 4.075 3.873 0.246 - 3TET H51 126 4.024 3.503 0.241 - 3TET H52 127 3.886 3.765 0.218 - 3TET H53 128 3.927 3.567 0.446 - 3TET H54 129 3.978 3.732 0.439 - 3TET H55 130 4.098 3.596 0.466 - 3TET H56 131 4.124 3.903 -0.071 - 3TET H57 132 4.116 3.811 -0.291 - 4TET C67 133 3.864 3.624 0.072 - 4TET O7 134 3.876 3.506 0.043 - 4TET C68 135 3.792 3.718 -0.013 - 4TET C69 136 3.687 3.664 -0.091 - 4TET C70 137 3.620 3.745 -0.184 - 4TET C71 138 3.664 3.882 -0.203 - 4TET C72 139 3.593 3.966 -0.302 - 4TET C73 140 3.551 4.099 -0.284 - 4TET C74 141 3.490 4.171 -0.388 - 4TET C75 142 3.473 4.110 -0.510 - 4TET O8 143 3.422 4.191 -0.604 - 4TET C76 144 3.491 4.175 -0.733 - 4TET C77 145 3.511 3.978 -0.527 - 4TET C78 146 3.570 3.904 -0.422 - 4TET C79 147 3.560 4.159 -0.142 - 4TET C80 148 3.588 4.295 -0.126 - 4TET C81 149 3.577 4.354 -0.001 - 4TET C82 150 3.548 4.271 0.110 - 4TET C83 151 3.512 4.136 0.090 - 4TET C84 152 3.504 4.084 -0.034 - 4TET C85 153 3.472 4.056 0.216 - 4TET N4 154 3.580 3.960 0.236 - 4TET C86 155 3.342 3.981 0.192 - 4TET C87 156 3.768 3.927 -0.126 - 4TET C88 157 3.838 3.848 -0.037 - 4TET H58 158 3.653 3.565 -0.064 - 4TET H59 159 3.540 3.694 -0.239 - 4TET H60 160 3.457 4.275 -0.379 - 4TET H61 161 3.598 4.159 -0.723 - 4TET H62 162 3.474 4.255 -0.806 - 4TET H63 163 3.440 4.090 -0.778 - 4TET H64 164 3.497 3.936 -0.627 - 4TET H65 165 3.595 3.801 -0.443 - 4TET H66 166 3.625 4.353 -0.210 - 4TET H67 167 3.610 4.457 0.012 - 4TET H68 168 3.559 4.317 0.207 - 4TET H69 169 3.472 3.981 -0.047 - 4TET H70 170 3.476 4.127 0.300 - 4TET H71 171 3.618 3.912 0.154 - 4TET H72 172 3.308 3.928 0.282 - 4TET H73 173 3.349 3.902 0.117 - 4TET H74 174 3.266 4.053 0.160 - 4TET H75 175 3.802 4.029 -0.129 - 4TET H76 176 3.926 3.881 0.017 - 5CAP C89 177 3.991 3.078 0.958 - 5CAP O9 178 3.983 3.006 0.829 - 5CAP H77 179 3.937 3.173 0.951 - 5CAP H78 180 4.093 3.094 0.994 - 5CAP H79 181 3.943 3.017 1.036 - 6CAP C90 182 3.892 4.132 0.484 - 6CAP C91 183 3.757 4.080 0.540 - 6CAP C92 184 3.698 4.194 0.622 - 6CAP C93 185 3.781 3.957 0.633 - 6CAP O10 186 3.650 4.057 0.440 - 6CAP C94 187 3.674 3.982 0.338 - 6CAP O11 188 3.769 3.912 0.313 - 6CAP H80 189 3.954 4.162 0.569 - 6CAP H81 190 3.883 4.221 0.419 - 6CAP H82 191 3.939 4.053 0.426 - 6CAP H83 192 3.595 4.174 0.652 - 6CAP H84 193 3.698 4.289 0.567 - 6CAP H85 194 3.745 4.213 0.720 - 6CAP H86 195 3.815 3.872 0.574 - 6CAP H87 196 3.848 3.983 0.715 - 6CAP H88 197 3.686 3.920 0.674 - 4.32575 4.32575 4.32575 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124000.0 - 197 - 1TET C1 1 4.526 3.319 0.399 - 1TET O1 2 4.638 3.339 0.360 - 1TET C2 3 4.463 3.190 0.372 - 1TET C3 4 4.536 3.078 0.319 - 1TET C4 5 4.467 2.961 0.301 - 1TET C5 6 4.330 2.949 0.319 - 1TET C6 7 4.260 2.824 0.273 - 1TET C7 8 4.155 2.818 0.182 - 1TET C8 9 4.097 2.691 0.152 - 1TET C9 10 4.142 2.577 0.207 - 1TET O2 11 4.076 2.463 0.168 - 1TET C10 12 4.094 2.348 0.247 - 1TET C11 13 4.259 2.579 0.289 - 1TET C12 14 4.311 2.704 0.324 - 1TET C13 15 4.092 2.936 0.125 - 1TET C14 16 4.166 3.037 0.066 - 1TET C15 17 4.106 3.152 0.011 - 1TET C16 18 3.967 3.167 0.008 - 1TET C17 19 3.887 3.059 0.062 - 1TET C18 20 3.954 2.949 0.122 - 1TET C19 21 3.731 3.071 0.055 - 1TET N1 22 3.685 3.165 -0.043 - 1TET C20 23 3.681 3.123 0.193 - 1TET C21 24 4.258 3.049 0.379 - 1TET C22 25 4.326 3.169 0.404 - 1TET H1 26 4.640 3.091 0.294 - 1TET H2 27 4.515 2.874 0.258 - 1TET H3 28 4.006 2.691 0.092 - 1TET H4 29 4.190 2.300 0.227 - 1TET H5 30 4.022 2.270 0.222 - 1TET H6 31 4.084 2.373 0.353 - 1TET H7 32 4.297 2.488 0.337 - 1TET H8 33 4.400 2.707 0.387 - 1TET H9 34 4.274 3.037 0.071 - 1TET H10 35 4.170 3.226 -0.038 - 1TET H11 36 3.922 3.260 -0.024 - 1TET H12 37 3.894 2.868 0.164 - 1TET H13 38 3.684 2.975 0.031 - 1TET H14 39 3.715 3.262 -0.035 - 1TET H15 40 3.736 3.216 0.213 - 1TET H16 41 3.704 3.053 0.273 - 1TET H17 42 3.575 3.151 0.196 - 1TET H18 43 4.155 3.037 0.412 - 1TET H19 44 4.281 3.253 0.454 - 2TET C23 45 3.632 3.129 -0.170 - 2TET O3 46 3.579 3.020 -0.191 - 2TET C24 47 3.622 3.226 -0.281 - 2TET C25 48 3.550 3.198 -0.396 - 2TET C26 49 3.536 3.291 -0.504 - 2TET C27 50 3.602 3.415 -0.493 - 2TET C28 51 3.585 3.516 -0.600 - 2TET C29 52 3.687 3.582 -0.674 - 2TET C30 53 3.656 3.688 -0.760 - 2TET C31 54 3.526 3.730 -0.781 - 2TET O4 55 3.512 3.842 -0.859 - 2TET C32 56 3.384 3.863 -0.922 - 2TET C33 57 3.425 3.663 -0.714 - 2TET C34 58 3.449 3.555 -0.628 - 2TET C35 59 3.827 3.549 -0.671 - 2TET C36 60 3.867 3.423 -0.713 - 2TET C37 61 4.001 3.386 -0.715 - 2TET C38 62 4.102 3.475 -0.685 - 2TET C39 63 4.063 3.600 -0.635 - 2TET C40 64 3.926 3.637 -0.634 - 2TET C41 65 4.163 3.707 -0.587 - 2TET N2 66 4.159 3.722 -0.440 - 2TET C42 67 4.138 3.841 -0.654 - 2TET C43 68 3.673 3.446 -0.380 - 2TET C44 69 3.689 3.347 -0.274 - 2TET H20 70 3.489 3.108 -0.393 - 2TET H21 71 3.477 3.262 -0.591 - 2TET H22 72 3.744 3.738 -0.800 - 2TET H23 73 3.390 3.939 -1.002 - 2TET H24 74 3.320 3.907 -0.846 - 2TET H25 75 3.341 3.772 -0.965 - 2TET H26 76 3.322 3.695 -0.726 - 2TET H27 77 3.367 3.500 -0.586 - 2TET H28 78 3.795 3.350 -0.749 - 2TET H29 79 4.034 3.287 -0.744 - 2TET H30 80 4.209 3.457 -0.675 - 2TET H31 81 3.899 3.737 -0.602 - 2TET H32 82 4.261 3.675 -0.620 - 2TET H33 83 4.074 3.767 -0.407 - 2TET H34 84 4.231 3.896 -0.637 - 2TET H35 85 4.045 3.887 -0.622 - 2TET H36 86 4.132 3.832 -0.762 - 2TET H37 87 3.722 3.543 -0.370 - 2TET H38 88 3.742 3.381 -0.186 - 3TET C45 89 4.277 3.739 -0.365 - 3TET O5 90 4.385 3.710 -0.414 - 3TET C46 91 4.271 3.774 -0.216 - 3TET C47 92 4.383 3.766 -0.143 - 3TET C48 93 4.388 3.794 -0.004 - 3TET C49 94 4.271 3.837 0.062 - 3TET C50 95 4.271 3.881 0.197 - 3TET C51 96 4.200 3.813 0.302 - 3TET C52 97 4.191 3.869 0.430 - 3TET C53 98 4.259 3.987 0.464 - 3TET O6 99 4.249 4.031 0.591 - 3TET C54 100 4.322 4.152 0.626 - 3TET C55 101 4.329 4.052 0.361 - 3TET C56 102 4.332 4.004 0.233 - 3TET C57 103 4.143 3.681 0.284 - 3TET C58 104 4.220 3.570 0.249 - 3TET C59 105 4.166 3.447 0.253 - 3TET C60 106 4.024 3.430 0.268 - 3TET C61 107 3.950 3.536 0.294 - 3TET C62 108 4.007 3.666 0.300 - 3TET C63 109 3.796 3.518 0.315 - 3TET N3 110 3.736 3.605 0.210 - 3TET C64 111 3.759 3.566 0.448 - 3TET C65 112 4.154 3.841 -0.012 - 3TET C66 113 4.155 3.816 -0.150 - 3TET H39 114 4.473 3.724 -0.187 - 3TET H40 115 4.483 3.787 0.048 - 3TET H41 116 4.134 3.815 0.505 - 3TET H42 117 4.294 4.240 0.569 - 3TET H43 118 4.429 4.134 0.611 - 3TET H44 119 4.300 4.181 0.729 - 3TET H45 120 4.378 4.146 0.384 - 3TET H46 121 4.386 4.060 0.157 - 3TET H47 122 4.328 3.581 0.245 - 3TET H48 123 4.227 3.359 0.240 - 3TET H49 124 3.981 3.330 0.262 - 3TET H50 125 3.938 3.746 0.326 - 3TET H51 126 3.772 3.412 0.302 - 3TET H52 127 3.704 3.697 0.242 - 3TET H53 128 3.797 3.666 0.473 - 3TET H54 129 3.799 3.494 0.521 - 3TET H55 130 3.651 3.564 0.466 - 3TET H56 131 4.059 3.870 0.031 - 3TET H57 132 4.059 3.837 -0.197 - 4TET C67 133 3.709 3.567 0.082 - 4TET O7 134 3.739 3.452 0.048 - 4TET C68 135 3.675 3.674 -0.013 - 4TET C69 136 3.588 3.650 -0.121 - 4TET C70 137 3.561 3.751 -0.213 - 4TET C71 138 3.620 3.876 -0.204 - 4TET C72 139 3.591 3.974 -0.309 - 4TET C73 140 3.546 4.106 -0.277 - 4TET C74 141 3.505 4.194 -0.385 - 4TET C75 142 3.503 4.149 -0.521 - 4TET O8 143 3.456 4.216 -0.630 - 4TET C76 144 3.413 4.354 -0.610 - 4TET C77 145 3.539 4.017 -0.544 - 4TET C78 146 3.581 3.932 -0.438 - 4TET C79 147 3.547 4.164 -0.140 - 4TET C80 148 3.600 4.291 -0.118 - 4TET C81 149 3.603 4.344 0.014 - 4TET C82 150 3.552 4.269 0.125 - 4TET C83 151 3.492 4.148 0.101 - 4TET C84 152 3.491 4.096 -0.027 - 4TET C85 153 3.432 4.071 0.217 - 4TET N4 154 3.516 3.959 0.247 - 4TET C86 155 3.289 4.016 0.186 - 4TET C87 156 3.718 3.898 -0.102 - 4TET C88 157 3.742 3.795 -0.004 - 4TET H58 158 3.544 3.551 -0.127 - 4TET H59 159 3.480 3.740 -0.284 - 4TET H60 160 3.470 4.295 -0.367 - 4TET H61 161 3.502 4.415 -0.597 - 4TET H62 162 3.345 4.362 -0.524 - 4TET H63 163 3.354 4.383 -0.698 - 4TET H64 164 3.538 3.978 -0.646 - 4TET H65 165 3.615 3.833 -0.465 - 4TET H66 166 3.635 4.346 -0.205 - 4TET H67 167 3.642 4.440 0.042 - 4TET H68 168 3.560 4.318 0.222 - 4TET H69 169 3.438 4.003 -0.044 - 4TET H70 170 3.426 4.138 0.303 - 4TET H71 171 3.527 3.892 0.172 - 4TET H72 172 3.227 4.104 0.168 - 4TET H73 173 3.242 3.964 0.270 - 4TET H74 174 3.276 3.953 0.097 - 4TET H75 175 3.775 3.990 -0.103 - 4TET H76 176 3.822 3.805 0.068 - 5CAP C89 177 4.522 3.539 0.504 - 5CAP O9 178 4.454 3.414 0.472 - 5CAP H77 179 4.562 3.584 0.413 - 5CAP H78 180 4.603 3.521 0.574 - 5CAP H79 181 4.442 3.599 0.549 - 6CAP C90 182 3.904 4.106 0.276 - 6CAP C91 183 3.804 4.128 0.397 - 6CAP C92 184 3.801 4.286 0.417 - 6CAP C93 185 3.848 4.059 0.524 - 6CAP O10 186 3.667 4.092 0.371 - 6CAP C94 187 3.641 3.978 0.306 - 6CAP O11 188 3.708 3.879 0.302 - 6CAP H80 189 3.931 4.001 0.267 - 6CAP H81 190 3.991 4.169 0.294 - 6CAP H82 191 3.860 4.141 0.181 - 6CAP H83 192 3.731 4.321 0.494 - 6CAP H84 193 3.789 4.346 0.326 - 6CAP H85 194 3.902 4.313 0.447 - 6CAP H86 195 3.866 3.952 0.507 - 6CAP H87 196 3.939 4.098 0.572 - 6CAP H88 197 3.769 4.066 0.599 - 4.32812 4.32812 4.32812 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 125200.0 - 197 - 1TET C1 1 4.397 3.005 0.702 - 1TET O1 2 4.507 2.981 0.744 - 1TET C2 3 4.346 2.916 0.598 - 1TET C3 4 4.424 2.818 0.534 - 1TET C4 5 4.371 2.730 0.440 - 1TET C5 6 4.236 2.740 0.406 - 1TET C6 7 4.174 2.652 0.301 - 1TET C7 8 4.095 2.706 0.190 - 1TET C8 9 4.025 2.611 0.110 - 1TET C9 10 4.039 2.477 0.132 - 1TET O2 11 3.956 2.402 0.055 - 1TET C10 12 3.938 2.266 0.088 - 1TET C11 13 4.119 2.430 0.235 - 1TET C12 14 4.185 2.518 0.322 - 1TET C13 15 4.076 2.847 0.156 - 1TET C14 16 4.190 2.928 0.143 - 1TET C15 17 4.179 3.067 0.110 - 1TET C16 18 4.047 3.115 0.081 - 1TET C17 19 3.937 3.037 0.093 - 1TET C18 20 3.948 2.903 0.132 - 1TET C19 21 3.797 3.089 0.069 - 1TET N1 22 3.786 3.185 -0.042 - 1TET C20 23 3.747 3.158 0.201 - 1TET C21 24 4.156 2.844 0.452 - 1TET C22 25 4.214 2.931 0.553 - 1TET H1 26 4.531 2.818 0.553 - 1TET H2 27 4.432 2.661 0.384 - 1TET H3 28 3.963 2.648 0.028 - 1TET H4 29 3.850 2.219 0.041 - 1TET H5 30 3.927 2.241 0.194 - 1TET H6 31 4.021 2.208 0.047 - 1TET H7 32 4.131 2.324 0.251 - 1TET H8 33 4.248 2.468 0.396 - 1TET H9 34 4.282 2.870 0.156 - 1TET H10 35 4.267 3.127 0.091 - 1TET H11 36 4.026 3.218 0.051 - 1TET H12 37 3.862 2.838 0.148 - 1TET H13 38 3.732 3.003 0.054 - 1TET H14 39 3.776 3.285 -0.027 - 1TET H15 40 3.818 3.238 0.224 - 1TET H16 41 3.740 3.081 0.278 - 1TET H17 42 3.650 3.206 0.185 - 1TET H18 43 4.055 2.855 0.416 - 1TET H19 44 4.149 3.011 0.591 - 2TET C23 45 3.741 3.147 -0.168 - 2TET O3 46 3.717 3.027 -0.191 - 2TET C24 47 3.711 3.237 -0.279 - 2TET C25 48 3.644 3.198 -0.393 - 2TET C26 49 3.623 3.290 -0.494 - 2TET C27 50 3.659 3.424 -0.486 - 2TET C28 51 3.624 3.515 -0.593 - 2TET C29 52 3.717 3.606 -0.652 - 2TET C30 53 3.667 3.687 -0.761 - 2TET C31 54 3.538 3.682 -0.811 - 2TET O4 55 3.517 3.754 -0.927 - 2TET C32 56 3.388 3.742 -0.997 - 2TET C33 57 3.442 3.605 -0.747 - 2TET C34 58 3.490 3.529 -0.636 - 2TET C35 59 3.864 3.612 -0.628 - 2TET C36 60 3.939 3.497 -0.606 - 2TET C37 61 4.076 3.500 -0.590 - 2TET C38 62 4.146 3.618 -0.596 - 2TET C39 63 4.075 3.741 -0.605 - 2TET C40 64 3.936 3.736 -0.619 - 2TET C41 65 4.164 3.866 -0.610 - 2TET N2 66 4.172 3.914 -0.471 - 2TET C42 67 4.111 3.969 -0.704 - 2TET C43 68 3.731 3.463 -0.373 - 2TET C44 69 3.761 3.371 -0.273 - 2TET H20 70 3.609 3.095 -0.396 - 2TET H21 71 3.575 3.255 -0.584 - 2TET H22 72 3.731 3.750 -0.822 - 2TET H23 73 3.390 3.646 -1.050 - 2TET H24 74 3.377 3.817 -1.074 - 2TET H25 75 3.304 3.755 -0.929 - 2TET H26 76 3.336 3.592 -0.767 - 2TET H27 77 3.411 3.468 -0.591 - 2TET H28 78 3.888 3.402 -0.620 - 2TET H29 79 4.132 3.408 -0.587 - 2TET H30 80 4.251 3.603 -0.576 - 2TET H31 81 3.887 3.830 -0.640 - 2TET H32 82 4.260 3.841 -0.655 - 2TET H33 83 4.086 3.939 -0.422 - 2TET H34 84 4.010 4.003 -0.676 - 2TET H35 85 4.108 3.939 -0.809 - 2TET H36 86 4.171 4.059 -0.695 - 2TET H37 87 3.772 3.563 -0.372 - 2TET H38 88 3.820 3.408 -0.190 - 3TET C45 89 4.289 3.925 -0.397 - 3TET O5 90 4.391 3.920 -0.461 - 3TET C46 91 4.287 3.956 -0.249 - 3TET C47 92 4.402 4.012 -0.184 - 3TET C48 93 4.410 4.032 -0.044 - 3TET C49 94 4.306 3.993 0.037 - 3TET C50 95 4.297 4.021 0.181 - 3TET C51 96 4.252 3.932 0.274 - 3TET C52 97 4.242 3.973 0.413 - 3TET C53 98 4.274 4.101 0.449 - 3TET O6 99 4.263 4.135 0.583 - 3TET C54 100 4.268 4.271 0.627 - 3TET C55 101 4.329 4.186 0.355 - 3TET C56 102 4.337 4.147 0.222 - 3TET C57 103 4.206 3.791 0.247 - 3TET C58 104 4.289 3.699 0.188 - 3TET C59 105 4.253 3.568 0.151 - 3TET C60 106 4.123 3.523 0.178 - 3TET C61 107 4.034 3.610 0.243 - 3TET C62 108 4.078 3.741 0.277 - 3TET C63 109 3.889 3.569 0.266 - 3TET N3 110 3.810 3.648 0.175 - 3TET C64 111 3.850 3.595 0.410 - 3TET C65 112 4.194 3.936 -0.030 - 3TET C66 113 4.186 3.926 -0.167 - 3TET H39 114 4.487 4.051 -0.241 - 3TET H40 115 4.500 4.079 -0.008 - 3TET H41 116 4.206 3.898 0.484 - 3TET H42 117 4.193 4.334 0.578 - 3TET H43 118 4.367 4.315 0.606 - 3TET H44 119 4.256 4.279 0.735 - 3TET H45 120 4.365 4.285 0.380 - 3TET H46 121 4.365 4.222 0.150 - 3TET H47 122 4.391 3.724 0.163 - 3TET H48 123 4.314 3.500 0.093 - 3TET H49 124 4.100 3.426 0.136 - 3TET H50 125 4.005 3.812 0.318 - 3TET H51 126 3.882 3.463 0.240 - 3TET H52 127 3.813 3.749 0.189 - 3TET H53 128 3.846 3.701 0.435 - 3TET H54 129 3.937 3.549 0.458 - 3TET H55 130 3.755 3.544 0.428 - 3TET H56 131 4.111 3.908 0.033 - 3TET H57 132 4.093 3.887 -0.205 - 4TET C67 133 3.744 3.600 0.067 - 4TET O7 134 3.742 3.481 0.051 - 4TET C68 135 3.705 3.683 -0.043 - 4TET C69 136 3.592 3.645 -0.117 - 4TET C70 137 3.540 3.733 -0.217 - 4TET C71 138 3.601 3.858 -0.242 - 4TET C72 139 3.539 3.945 -0.342 - 4TET C73 140 3.496 4.081 -0.323 - 4TET C74 141 3.433 4.154 -0.426 - 4TET C75 142 3.410 4.089 -0.551 - 4TET O8 143 3.347 4.153 -0.654 - 4TET C76 144 3.223 4.204 -0.618 - 4TET C77 145 3.461 3.964 -0.577 - 4TET C78 146 3.523 3.890 -0.472 - 4TET C79 147 3.503 4.157 -0.196 - 4TET C80 148 3.537 4.296 -0.199 - 4TET C81 149 3.561 4.370 -0.082 - 4TET C82 150 3.535 4.314 0.042 - 4TET C83 151 3.492 4.182 0.052 - 4TET C84 152 3.481 4.103 -0.065 - 4TET C85 153 3.476 4.114 0.189 - 4TET N4 154 3.590 4.023 0.201 - 4TET C86 155 3.347 4.038 0.198 - 4TET C87 156 3.712 3.894 -0.164 - 4TET C88 157 3.766 3.808 -0.071 - 4TET H58 158 3.539 3.550 -0.111 - 4TET H59 159 3.452 3.697 -0.269 - 4TET H60 160 3.392 4.252 -0.409 - 4TET H61 161 3.168 4.226 -0.709 - 4TET H62 162 3.225 4.297 -0.558 - 4TET H63 163 3.157 4.142 -0.556 - 4TET H64 164 3.437 3.921 -0.674 - 4TET H65 165 3.566 3.794 -0.499 - 4TET H66 166 3.555 4.348 -0.293 - 4TET H67 167 3.593 4.473 -0.093 - 4TET H68 168 3.550 4.362 0.138 - 4TET H69 169 3.460 3.997 -0.056 - 4TET H70 170 3.476 4.182 0.274 - 4TET H71 171 3.584 3.933 0.151 - 4TET H72 172 3.350 3.961 0.119 - 4TET H73 173 3.263 4.106 0.187 - 4TET H74 174 3.345 3.980 0.292 - 4TET H75 175 3.760 3.987 -0.192 - 4TET H76 176 3.858 3.840 -0.024 - 5CAP C89 177 4.336 3.147 0.875 - 5CAP O9 178 4.310 3.103 0.739 - 5CAP H77 179 4.266 3.228 0.897 - 5CAP H78 180 4.437 3.188 0.887 - 5CAP H79 181 4.324 3.063 0.945 - 6CAP C90 182 3.983 4.182 0.267 - 6CAP C91 183 3.864 4.201 0.364 - 6CAP C92 184 3.857 4.347 0.409 - 6CAP C93 185 3.888 4.106 0.488 - 6CAP O10 186 3.732 4.176 0.307 - 6CAP C94 187 3.712 4.061 0.241 - 6CAP O11 188 3.785 3.969 0.229 - 6CAP H80 189 4.011 4.076 0.271 - 6CAP H81 190 4.063 4.245 0.306 - 6CAP H82 191 3.955 4.198 0.162 - 6CAP H83 192 3.949 4.370 0.464 - 6CAP H84 193 3.775 4.361 0.479 - 6CAP H85 194 3.844 4.412 0.322 - 6CAP H86 195 3.806 4.126 0.559 - 6CAP H87 196 3.878 4.000 0.464 - 6CAP H88 197 3.982 4.124 0.539 - 4.34026 4.34026 4.34026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 125600.0 - 197 - 1TET C1 1 3.734 3.036 0.602 - 1TET O1 2 3.613 2.997 0.600 - 1TET C2 3 3.827 2.943 0.530 - 1TET C3 4 3.778 2.827 0.468 - 1TET C4 5 3.860 2.746 0.391 - 1TET C5 6 4.002 2.780 0.380 - 1TET C6 7 4.088 2.695 0.300 - 1TET C7 8 4.153 2.740 0.180 - 1TET C8 9 4.233 2.657 0.109 - 1TET C9 10 4.249 2.525 0.145 - 1TET O2 11 4.323 2.445 0.057 - 1TET C10 12 4.395 2.333 0.109 - 1TET C11 13 4.174 2.467 0.242 - 1TET C12 14 4.094 2.555 0.328 - 1TET C13 15 4.134 2.882 0.129 - 1TET C14 16 4.246 2.956 0.105 - 1TET C15 17 4.233 3.094 0.064 - 1TET C16 18 4.107 3.152 0.053 - 1TET C17 19 3.997 3.069 0.075 - 1TET C18 20 4.014 2.938 0.112 - 1TET C19 21 3.859 3.122 0.075 - 1TET N1 22 3.833 3.205 -0.035 - 1TET C20 23 3.842 3.208 0.205 - 1TET C21 24 4.049 2.897 0.437 - 1TET C22 25 3.963 2.979 0.511 - 1TET H1 26 3.673 2.799 0.471 - 1TET H2 27 3.822 2.658 0.339 - 1TET H3 28 4.286 2.695 0.023 - 1TET H4 29 4.435 2.359 0.207 - 1TET H5 30 4.473 2.301 0.039 - 1TET H6 31 4.330 2.247 0.124 - 1TET H7 32 4.173 2.358 0.253 - 1TET H8 33 4.032 2.517 0.407 - 1TET H9 34 4.345 2.916 0.120 - 1TET H10 35 4.321 3.148 0.033 - 1TET H11 36 4.100 3.248 0.004 - 1TET H12 37 3.925 2.885 0.145 - 1TET H13 38 3.792 3.035 0.083 - 1TET H14 39 3.859 3.303 -0.027 - 1TET H15 40 3.751 3.269 0.199 - 1TET H16 41 3.924 3.278 0.221 - 1TET H17 42 3.835 3.143 0.293 - 1TET H18 43 4.154 2.924 0.422 - 1TET H19 44 3.999 3.075 0.548 - 2TET C23 45 3.764 3.166 -0.143 - 2TET O3 46 3.722 3.048 -0.150 - 2TET C24 47 3.730 3.262 -0.247 - 2TET C25 48 3.804 3.379 -0.266 - 2TET C26 49 3.777 3.469 -0.369 - 2TET C27 50 3.680 3.438 -0.469 - 2TET C28 51 3.655 3.534 -0.574 - 2TET C29 52 3.755 3.596 -0.657 - 2TET C30 53 3.710 3.689 -0.751 - 2TET C31 54 3.576 3.719 -0.774 - 2TET O4 55 3.555 3.813 -0.874 - 2TET C32 56 3.432 3.887 -0.870 - 2TET C33 57 3.478 3.653 -0.698 - 2TET C34 58 3.520 3.554 -0.606 - 2TET C35 59 3.899 3.557 -0.648 - 2TET C36 60 3.949 3.426 -0.632 - 2TET C37 61 4.082 3.394 -0.628 - 2TET C38 62 4.169 3.496 -0.653 - 2TET C39 63 4.130 3.632 -0.670 - 2TET C40 64 3.994 3.660 -0.667 - 2TET C41 65 4.240 3.739 -0.687 - 2TET N2 66 4.236 3.815 -0.566 - 2TET C42 67 4.225 3.821 -0.814 - 2TET C43 68 3.608 3.316 -0.453 - 2TET C44 69 3.629 3.231 -0.343 - 2TET H20 70 3.876 3.417 -0.194 - 2TET H21 71 3.830 3.563 -0.370 - 2TET H22 72 3.788 3.730 -0.813 - 2TET H23 73 3.439 3.968 -0.943 - 2TET H24 74 3.424 3.930 -0.770 - 2TET H25 75 3.348 3.824 -0.900 - 2TET H26 76 3.372 3.656 -0.723 - 2TET H27 77 3.443 3.494 -0.561 - 2TET H28 78 3.876 3.349 -0.611 - 2TET H29 79 4.115 3.292 -0.611 - 2TET H30 80 4.277 3.480 -0.658 - 2TET H31 81 3.961 3.762 -0.686 - 2TET H32 82 4.339 3.692 -0.685 - 2TET H33 83 4.155 3.807 -0.503 - 2TET H34 84 4.199 3.756 -0.897 - 2TET H35 85 4.323 3.866 -0.831 - 2TET H36 86 4.139 3.889 -0.809 - 2TET H37 87 3.524 3.295 -0.519 - 2TET H38 88 3.567 3.143 -0.336 - 3TET C45 89 4.335 3.890 -0.510 - 3TET O5 90 4.434 3.898 -0.579 - 3TET C46 91 4.330 3.962 -0.380 - 3TET C47 92 4.214 3.957 -0.300 - 3TET C48 93 4.218 4.013 -0.173 - 3TET C49 94 4.336 4.080 -0.126 - 3TET C50 95 4.341 4.126 0.015 - 3TET C51 96 4.302 4.047 0.123 - 3TET C52 97 4.284 4.107 0.246 - 3TET C53 98 4.314 4.248 0.267 - 3TET O6 99 4.302 4.301 0.401 - 3TET C54 100 4.337 4.436 0.415 - 3TET C55 101 4.357 4.322 0.160 - 3TET C56 102 4.375 4.262 0.029 - 3TET C57 103 4.305 3.896 0.121 - 3TET C58 104 4.417 3.828 0.082 - 3TET C59 105 4.422 3.689 0.084 - 3TET C60 106 4.313 3.616 0.134 - 3TET C61 107 4.202 3.682 0.176 - 3TET C62 108 4.194 3.821 0.166 - 3TET C63 109 4.084 3.604 0.230 - 3TET N3 110 3.954 3.656 0.175 - 3TET C64 111 4.079 3.609 0.380 - 3TET C65 112 4.445 4.090 -0.206 - 3TET C66 113 4.442 4.026 -0.330 - 3TET H39 114 4.121 3.913 -0.336 - 3TET H40 115 4.125 4.021 -0.118 - 3TET H41 116 4.247 4.052 0.333 - 3TET H42 117 4.281 4.492 0.340 - 3TET H43 118 4.444 4.457 0.400 - 3TET H44 119 4.305 4.471 0.514 - 3TET H45 120 4.396 4.422 0.177 - 3TET H46 121 4.394 4.327 -0.056 - 3TET H47 122 4.507 3.877 0.046 - 3TET H48 123 4.513 3.643 0.046 - 3TET H49 124 4.317 3.507 0.135 - 3TET H50 125 4.109 3.872 0.210 - 3TET H51 126 4.096 3.504 0.188 - 3TET H52 127 3.924 3.745 0.216 - 3TET H53 128 4.169 3.565 0.426 - 3TET H54 129 3.997 3.546 0.414 - 3TET H55 130 4.054 3.708 0.419 - 3TET H56 131 4.538 4.132 -0.170 - 3TET H57 132 4.535 4.019 -0.385 - 4TET C67 133 3.879 3.609 0.070 - 4TET O7 134 3.900 3.493 0.038 - 4TET C68 135 3.772 3.678 -0.004 - 4TET C69 136 3.670 3.605 -0.072 - 4TET C70 137 3.571 3.673 -0.139 - 4TET C71 138 3.584 3.813 -0.152 - 4TET C72 139 3.473 3.877 -0.226 - 4TET C73 140 3.418 4.002 -0.196 - 4TET C74 141 3.324 4.053 -0.286 - 4TET C75 142 3.285 3.994 -0.410 - 4TET O8 143 3.200 4.054 -0.493 - 4TET C76 144 3.080 4.105 -0.439 - 4TET C77 145 3.335 3.865 -0.432 - 4TET C78 146 3.432 3.812 -0.351 - 4TET C79 147 3.457 4.078 -0.071 - 4TET C80 148 3.491 4.215 -0.089 - 4TET C81 149 3.535 4.285 0.023 - 4TET C82 150 3.531 4.223 0.149 - 4TET C83 151 3.483 4.090 0.169 - 4TET C84 152 3.446 4.014 0.055 - 4TET C85 153 3.471 4.033 0.306 - 4TET N4 154 3.591 3.936 0.312 - 4TET C86 155 3.341 3.953 0.340 - 4TET C87 156 3.686 3.886 -0.090 - 4TET C88 157 3.778 3.821 -0.010 - 4TET H58 158 3.664 3.496 -0.066 - 4TET H59 159 3.494 3.609 -0.183 - 4TET H60 160 3.276 4.149 -0.264 - 4TET H61 161 2.998 4.090 -0.511 - 4TET H62 162 3.092 4.211 -0.415 - 4TET H63 163 3.051 4.052 -0.349 - 4TET H64 164 3.301 3.809 -0.519 - 4TET H65 165 3.489 3.723 -0.379 - 4TET H66 166 3.490 4.270 -0.182 - 4TET H67 167 3.562 4.390 0.018 - 4TET H68 168 3.552 4.288 0.233 - 4TET H69 169 3.404 3.915 0.063 - 4TET H70 170 3.483 4.110 0.381 - 4TET H71 171 3.604 3.881 0.226 - 4TET H72 172 3.303 3.901 0.251 - 4TET H73 173 3.266 4.024 0.374 - 4TET H74 174 3.364 3.885 0.423 - 4TET H75 175 3.694 3.992 -0.106 - 4TET H76 176 3.867 3.870 0.028 - 5CAP C89 177 3.685 3.228 0.704 - 5CAP O9 178 3.785 3.140 0.659 - 5CAP H77 179 3.615 3.253 0.625 - 5CAP H78 180 3.724 3.320 0.746 - 5CAP H79 181 3.624 3.178 0.781 - 6CAP C90 182 3.858 4.214 0.591 - 6CAP C91 183 3.862 4.089 0.499 - 6CAP C92 184 3.923 3.976 0.582 - 6CAP C93 185 3.952 4.118 0.380 - 6CAP O10 186 3.731 4.053 0.463 - 6CAP C94 187 3.707 3.952 0.374 - 6CAP O11 188 3.785 3.867 0.335 - 6CAP H80 189 3.778 4.203 0.665 - 6CAP H81 190 3.830 4.295 0.523 - 6CAP H82 191 3.954 4.236 0.638 - 6CAP H83 192 3.872 3.956 0.676 - 6CAP H84 193 4.024 4.007 0.610 - 6CAP H85 194 3.926 3.887 0.519 - 6CAP H86 195 3.970 4.034 0.311 - 6CAP H87 196 3.912 4.199 0.318 - 6CAP H88 197 4.050 4.149 0.418 - 4.31408 4.31408 4.31408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 125800.0 - 197 - 1TET C1 1 4.504 3.291 0.473 - 1TET O1 2 4.625 3.275 0.498 - 1TET C2 3 4.425 3.167 0.456 - 1TET C3 4 4.488 3.034 0.462 - 1TET C4 5 4.414 2.919 0.432 - 1TET C5 6 4.273 2.926 0.407 - 1TET C6 7 4.199 2.807 0.372 - 1TET C7 8 4.099 2.794 0.272 - 1TET C8 9 4.033 2.674 0.260 - 1TET C9 10 4.053 2.565 0.344 - 1TET O2 11 3.974 2.451 0.342 - 1TET C10 12 3.892 2.431 0.237 - 1TET C11 13 4.146 2.578 0.445 - 1TET C12 14 4.221 2.695 0.455 - 1TET C13 15 4.069 2.903 0.178 - 1TET C14 16 4.178 2.967 0.117 - 1TET C15 17 4.156 3.078 0.034 - 1TET C16 18 4.023 3.112 0.004 - 1TET C17 19 3.917 3.037 0.054 - 1TET C18 20 3.942 2.931 0.141 - 1TET C19 21 3.769 3.068 0.011 - 1TET N1 22 3.759 3.163 -0.098 - 1TET C20 23 3.702 3.142 0.130 - 1TET C21 24 4.213 3.049 0.411 - 1TET C22 25 4.283 3.166 0.436 - 1TET H1 26 4.594 3.023 0.481 - 1TET H2 27 4.464 2.822 0.423 - 1TET H3 28 3.959 2.668 0.180 - 1TET H4 29 3.865 2.326 0.230 - 1TET H5 30 3.935 2.448 0.139 - 1TET H6 31 3.804 2.495 0.251 - 1TET H7 32 4.153 2.492 0.512 - 1TET H8 33 4.288 2.715 0.536 - 1TET H9 34 4.280 2.936 0.137 - 1TET H10 35 4.243 3.130 -0.007 - 1TET H11 36 4.009 3.191 -0.070 - 1TET H12 37 3.863 2.880 0.194 - 1TET H13 38 3.707 2.980 -0.006 - 1TET H14 39 3.748 3.262 -0.074 - 1TET H15 40 3.748 3.235 0.165 - 1TET H16 41 3.712 3.077 0.217 - 1TET H17 42 3.599 3.171 0.111 - 1TET H18 43 4.106 3.047 0.394 - 1TET H19 44 4.225 3.258 0.432 - 2TET C23 45 3.711 3.127 -0.224 - 2TET O3 46 3.700 3.008 -0.257 - 2TET C24 47 3.686 3.236 -0.319 - 2TET C25 48 3.591 3.222 -0.419 - 2TET C26 49 3.572 3.326 -0.513 - 2TET C27 50 3.645 3.447 -0.509 - 2TET C28 51 3.613 3.560 -0.598 - 2TET C29 52 3.710 3.627 -0.673 - 2TET C30 53 3.668 3.730 -0.764 - 2TET C31 54 3.535 3.767 -0.772 - 2TET O4 55 3.489 3.869 -0.851 - 2TET C32 56 3.536 3.866 -0.992 - 2TET C33 57 3.439 3.701 -0.699 - 2TET C34 58 3.478 3.597 -0.617 - 2TET C35 59 3.854 3.592 -0.676 - 2TET C36 60 3.900 3.458 -0.685 - 2TET C37 61 4.037 3.423 -0.681 - 2TET C38 62 4.131 3.522 -0.667 - 2TET C39 63 4.087 3.661 -0.649 - 2TET C40 64 3.949 3.689 -0.651 - 2TET C41 65 4.188 3.774 -0.613 - 2TET N2 66 4.185 3.795 -0.470 - 2TET C42 67 4.175 3.895 -0.699 - 2TET C43 68 3.744 3.450 -0.409 - 2TET C44 69 3.767 3.350 -0.316 - 2TET H20 70 3.526 3.134 -0.424 - 2TET H21 71 3.494 3.320 -0.589 - 2TET H22 72 3.741 3.780 -0.827 - 2TET H23 73 3.542 3.764 -1.030 - 2TET H24 74 3.635 3.911 -0.997 - 2TET H25 75 3.459 3.911 -1.055 - 2TET H26 76 3.336 3.732 -0.701 - 2TET H27 77 3.395 3.549 -0.564 - 2TET H28 78 3.821 3.385 -0.693 - 2TET H29 79 4.069 3.320 -0.690 - 2TET H30 80 4.237 3.499 -0.673 - 2TET H31 81 3.921 3.793 -0.636 - 2TET H32 82 4.288 3.739 -0.643 - 2TET H33 83 4.107 3.763 -0.413 - 2TET H34 84 4.196 3.875 -0.805 - 2TET H35 85 4.248 3.971 -0.668 - 2TET H36 86 4.077 3.939 -0.685 - 2TET H37 87 3.820 3.529 -0.406 - 2TET H38 88 3.846 3.359 -0.242 - 3TET C45 89 4.296 3.833 -0.394 - 3TET O5 90 4.400 3.847 -0.454 - 3TET C46 91 4.295 3.855 -0.253 - 3TET C47 92 4.403 3.919 -0.188 - 3TET C48 93 4.407 3.942 -0.052 - 3TET C49 94 4.297 3.909 0.024 - 3TET C50 95 4.299 3.932 0.175 - 3TET C51 96 4.263 3.837 0.274 - 3TET C52 97 4.273 3.870 0.411 - 3TET C53 98 4.306 3.999 0.458 - 3TET O6 99 4.288 4.033 0.591 - 3TET C54 100 4.294 4.172 0.636 - 3TET C55 101 4.346 4.090 0.357 - 3TET C56 102 4.346 4.054 0.221 - 3TET C57 103 4.224 3.705 0.238 - 3TET C58 104 4.312 3.608 0.192 - 3TET C59 105 4.269 3.474 0.170 - 3TET C60 106 4.138 3.439 0.202 - 3TET C61 107 4.045 3.534 0.237 - 3TET C62 108 4.089 3.666 0.254 - 3TET C63 109 3.894 3.501 0.256 - 3TET N3 110 3.822 3.595 0.165 - 3TET C64 111 3.837 3.511 0.396 - 3TET C65 112 4.183 3.842 -0.034 - 3TET C66 113 4.190 3.812 -0.169 - 3TET H39 114 4.496 3.929 -0.242 - 3TET H40 115 4.492 3.982 0.001 - 3TET H41 116 4.254 3.796 0.488 - 3TET H42 117 4.371 4.232 0.586 - 3TET H43 118 4.316 4.179 0.742 - 3TET H44 119 4.196 4.220 0.620 - 3TET H45 120 4.370 4.193 0.383 - 3TET H46 121 4.372 4.131 0.150 - 3TET H47 122 4.416 3.640 0.185 - 3TET H48 123 4.340 3.401 0.132 - 3TET H49 124 4.107 3.337 0.181 - 3TET H50 125 4.018 3.740 0.291 - 3TET H51 126 3.878 3.399 0.220 - 3TET H52 127 3.803 3.691 0.195 - 3TET H53 128 3.747 3.449 0.407 - 3TET H54 129 3.812 3.613 0.427 - 3TET H55 130 3.910 3.474 0.468 - 3TET H56 131 4.103 3.804 0.028 - 3TET H57 132 4.121 3.739 -0.210 - 4TET C67 133 3.770 3.561 0.041 - 4TET O7 134 3.780 3.448 0.005 - 4TET C68 135 3.712 3.668 -0.051 - 4TET C69 136 3.617 3.622 -0.142 - 4TET C70 137 3.545 3.717 -0.218 - 4TET C71 138 3.573 3.858 -0.206 - 4TET C72 139 3.499 3.953 -0.290 - 4TET C73 140 3.461 4.085 -0.258 - 4TET C74 141 3.405 4.166 -0.354 - 4TET C75 142 3.372 4.112 -0.480 - 4TET O8 143 3.310 4.176 -0.580 - 4TET C76 144 3.256 4.316 -0.563 - 4TET C77 145 3.416 3.984 -0.511 - 4TET C78 146 3.474 3.900 -0.420 - 4TET C79 147 3.478 4.133 -0.117 - 4TET C80 148 3.542 4.254 -0.096 - 4TET C81 149 3.563 4.307 0.033 - 4TET C82 150 3.516 4.235 0.143 - 4TET C83 151 3.449 4.113 0.124 - 4TET C84 152 3.437 4.058 -0.007 - 4TET C85 153 3.406 4.037 0.249 - 4TET N4 154 3.486 3.923 0.270 - 4TET C86 155 3.257 3.994 0.239 - 4TET C87 156 3.677 3.893 -0.120 - 4TET C88 157 3.747 3.802 -0.039 - 4TET H58 158 3.591 3.518 -0.162 - 4TET H59 159 3.461 3.685 -0.280 - 4TET H60 160 3.364 4.262 -0.323 - 4TET H61 161 3.209 4.323 -0.464 - 4TET H62 162 3.175 4.335 -0.634 - 4TET H63 163 3.329 4.396 -0.574 - 4TET H64 164 3.396 3.934 -0.606 - 4TET H65 165 3.507 3.800 -0.449 - 4TET H66 166 3.574 4.311 -0.181 - 4TET H67 167 3.603 4.407 0.050 - 4TET H68 168 3.531 4.281 0.240 - 4TET H69 169 3.396 3.960 -0.025 - 4TET H70 170 3.422 4.106 0.331 - 4TET H71 171 3.467 3.832 0.227 - 4TET H72 172 3.230 3.932 0.154 - 4TET H73 173 3.197 4.086 0.230 - 4TET H74 174 3.222 3.946 0.332 - 4TET H75 175 3.704 3.997 -0.127 - 4TET H76 176 3.828 3.843 0.022 - 5CAP C89 177 4.534 3.515 0.450 - 5CAP O9 178 4.443 3.407 0.455 - 5CAP H77 179 4.487 3.612 0.431 - 5CAP H78 180 4.601 3.508 0.363 - 5CAP H79 181 4.587 3.532 0.544 - 6CAP C90 182 3.884 4.105 0.268 - 6CAP C91 183 3.796 4.082 0.392 - 6CAP C92 184 3.776 4.214 0.462 - 6CAP C93 185 3.861 3.976 0.476 - 6CAP O10 186 3.664 4.050 0.358 - 6CAP C94 187 3.620 3.934 0.306 - 6CAP O11 188 3.686 3.837 0.274 - 6CAP H80 189 3.908 4.008 0.223 - 6CAP H81 190 3.972 4.157 0.305 - 6CAP H82 191 3.832 4.169 0.195 - 6CAP H83 192 3.732 4.292 0.399 - 6CAP H84 193 3.870 4.260 0.496 - 6CAP H85 194 3.721 4.196 0.554 - 6CAP H86 195 3.871 3.878 0.427 - 6CAP H87 196 3.962 3.997 0.511 - 6CAP H88 197 3.800 3.960 0.566 - 4.32358 4.32358 4.32358 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126000.0 - 197 - 1TET C1 1 4.499 2.854 0.590 - 1TET O1 2 4.610 2.805 0.577 - 1TET C2 3 4.387 2.798 0.505 - 1TET C3 4 4.416 2.721 0.393 - 1TET C4 5 4.318 2.676 0.305 - 1TET C5 6 4.184 2.710 0.326 - 1TET C6 7 4.077 2.660 0.241 - 1TET C7 8 3.983 2.743 0.169 - 1TET C8 9 3.875 2.684 0.101 - 1TET C9 10 3.854 2.547 0.107 - 1TET O2 11 3.743 2.496 0.046 - 1TET C10 12 3.748 2.361 0.002 - 1TET C11 13 3.946 2.465 0.177 - 1TET C12 14 4.052 2.523 0.244 - 1TET C13 15 3.991 2.892 0.179 - 1TET C14 16 4.108 2.965 0.160 - 1TET C15 17 4.106 3.103 0.158 - 1TET C16 18 3.988 3.180 0.162 - 1TET C17 19 3.863 3.111 0.173 - 1TET C18 20 3.873 2.969 0.181 - 1TET C19 21 3.728 3.175 0.160 - 1TET N1 22 3.726 3.249 0.030 - 1TET C20 23 3.692 3.257 0.283 - 1TET C21 24 4.157 2.791 0.437 - 1TET C22 25 4.256 2.826 0.530 - 1TET H1 26 4.521 2.699 0.374 - 1TET H2 27 4.345 2.616 0.219 - 1TET H3 28 3.800 2.745 0.050 - 1TET H4 29 3.749 2.284 0.080 - 1TET H5 30 3.838 2.351 -0.060 - 1TET H6 31 3.660 2.339 -0.059 - 1TET H7 32 3.946 2.358 0.194 - 1TET H8 33 4.111 2.454 0.305 - 1TET H9 34 4.204 2.912 0.162 - 1TET H10 35 4.200 3.155 0.146 - 1TET H11 36 3.994 3.288 0.163 - 1TET H12 37 3.783 2.909 0.194 - 1TET H13 38 3.653 3.093 0.155 - 1TET H14 39 3.747 3.348 0.023 - 1TET H15 40 3.593 3.303 0.280 - 1TET H16 41 3.774 3.328 0.290 - 1TET H17 42 3.693 3.190 0.369 - 1TET H18 43 4.054 2.823 0.451 - 1TET H19 44 4.233 2.891 0.613 - 2TET C23 45 3.688 3.185 -0.088 - 2TET O3 46 3.650 3.064 -0.086 - 2TET C24 47 3.696 3.256 -0.217 - 2TET C25 48 3.795 3.355 -0.233 - 2TET C26 49 3.794 3.434 -0.350 - 2TET C27 50 3.704 3.400 -0.450 - 2TET C28 51 3.692 3.493 -0.566 - 2TET C29 52 3.794 3.544 -0.644 - 2TET C30 53 3.763 3.619 -0.759 - 2TET C31 54 3.628 3.650 -0.785 - 2TET O4 55 3.585 3.740 -0.881 - 2TET C32 56 3.664 3.761 -1.000 - 2TET C33 57 3.531 3.613 -0.699 - 2TET C34 58 3.561 3.535 -0.593 - 2TET C35 59 3.939 3.519 -0.613 - 2TET C36 60 3.986 3.393 -0.575 - 2TET C37 61 4.122 3.374 -0.549 - 2TET C38 62 4.217 3.476 -0.568 - 2TET C39 63 4.175 3.607 -0.600 - 2TET C40 64 4.034 3.621 -0.621 - 2TET C41 65 4.268 3.728 -0.605 - 2TET N2 66 4.252 3.807 -0.485 - 2TET C42 67 4.248 3.811 -0.733 - 2TET C43 68 3.612 3.297 -0.439 - 2TET C44 69 3.602 3.230 -0.316 - 2TET H20 70 3.871 3.370 -0.157 - 2TET H21 71 3.853 3.524 -0.358 - 2TET H22 72 3.838 3.657 -0.827 - 2TET H23 73 3.713 3.859 -0.993 - 2TET H24 74 3.597 3.756 -1.087 - 2TET H25 75 3.744 3.686 -1.012 - 2TET H26 76 3.430 3.648 -0.713 - 2TET H27 77 3.491 3.509 -0.515 - 2TET H28 78 3.914 3.313 -0.563 - 2TET H29 79 4.159 3.277 -0.515 - 2TET H30 80 4.323 3.457 -0.557 - 2TET H31 81 3.996 3.721 -0.636 - 2TET H32 82 4.367 3.681 -0.607 - 2TET H33 83 4.160 3.807 -0.442 - 2TET H34 84 4.150 3.857 -0.746 - 2TET H35 85 4.262 3.741 -0.815 - 2TET H36 86 4.326 3.888 -0.735 - 2TET H37 87 3.548 3.273 -0.524 - 2TET H38 88 3.546 3.139 -0.302 - 3TET C45 89 4.356 3.868 -0.419 - 3TET O5 90 4.471 3.859 -0.465 - 3TET C46 91 4.328 3.944 -0.290 - 3TET C47 92 4.213 3.922 -0.208 - 3TET C48 93 4.207 3.979 -0.076 - 3TET C49 94 4.310 4.050 -0.028 - 3TET C50 95 4.310 4.106 0.112 - 3TET C51 96 4.262 4.026 0.222 - 3TET C52 97 4.232 4.093 0.347 - 3TET C53 98 4.263 4.225 0.368 - 3TET O6 99 4.251 4.271 0.493 - 3TET C54 100 4.290 4.406 0.520 - 3TET C55 101 4.300 4.303 0.257 - 3TET C56 102 4.320 4.245 0.130 - 3TET C57 103 4.242 3.875 0.217 - 3TET C58 104 4.331 3.783 0.152 - 3TET C59 105 4.309 3.646 0.143 - 3TET C60 106 4.186 3.596 0.181 - 3TET C61 107 4.097 3.675 0.250 - 3TET C62 108 4.122 3.817 0.263 - 3TET C63 109 3.964 3.608 0.288 - 3TET N3 110 3.872 3.682 0.202 - 3TET C64 111 3.933 3.629 0.431 - 3TET C65 112 4.426 4.074 -0.103 - 3TET C66 113 4.438 4.017 -0.233 - 3TET H39 114 4.136 3.863 -0.257 - 3TET H40 115 4.123 3.957 -0.010 - 3TET H41 116 4.191 4.036 0.431 - 3TET H42 117 4.250 4.434 0.618 - 3TET H43 118 4.236 4.477 0.457 - 3TET H44 119 4.398 4.426 0.523 - 3TET H45 120 4.308 4.411 0.263 - 3TET H46 121 4.355 4.306 0.048 - 3TET H47 122 4.424 3.826 0.114 - 3TET H48 123 4.384 3.572 0.117 - 3TET H49 124 4.174 3.488 0.170 - 3TET H50 125 4.047 3.882 0.309 - 3TET H51 126 3.961 3.500 0.272 - 3TET H52 127 3.837 3.773 0.233 - 3TET H53 128 4.009 3.586 0.497 - 3TET H54 129 3.841 3.577 0.459 - 3TET H55 130 3.920 3.736 0.452 - 3TET H56 131 4.508 4.131 -0.062 - 3TET H57 132 4.528 4.030 -0.291 - 4TET C67 133 3.821 3.633 0.075 - 4TET O7 134 3.834 3.511 0.068 - 4TET C68 135 3.739 3.713 -0.014 - 4TET C69 136 3.641 3.649 -0.087 - 4TET C70 137 3.557 3.719 -0.180 - 4TET C71 138 3.571 3.857 -0.194 - 4TET C72 139 3.501 3.936 -0.295 - 4TET C73 140 3.435 4.061 -0.273 - 4TET C74 141 3.364 4.127 -0.380 - 4TET C75 142 3.351 4.066 -0.505 - 4TET O8 143 3.277 4.133 -0.608 - 4TET C76 144 3.180 4.237 -0.571 - 4TET C77 145 3.414 3.944 -0.527 - 4TET C78 146 3.495 3.886 -0.422 - 4TET C79 147 3.422 4.122 -0.143 - 4TET C80 148 3.445 4.261 -0.127 - 4TET C81 149 3.458 4.329 -0.012 - 4TET C82 150 3.441 4.263 0.104 - 4TET C83 151 3.399 4.129 0.100 - 4TET C84 152 3.388 4.061 -0.022 - 4TET C85 153 3.405 4.055 0.235 - 4TET N4 154 3.524 3.973 0.241 - 4TET C86 155 3.282 3.968 0.253 - 4TET C87 156 3.665 3.920 -0.110 - 4TET C88 157 3.754 3.849 -0.027 - 4TET H58 158 3.636 3.541 -0.086 - 4TET H59 159 3.488 3.669 -0.248 - 4TET H60 160 3.311 4.220 -0.362 - 4TET H61 161 3.117 4.197 -0.490 - 4TET H62 162 3.115 4.254 -0.656 - 4TET H63 163 3.228 4.331 -0.543 - 4TET H64 164 3.419 3.898 -0.625 - 4TET H65 165 3.549 3.796 -0.449 - 4TET H66 166 3.451 4.318 -0.220 - 4TET H67 167 3.481 4.435 -0.002 - 4TET H68 168 3.461 4.317 0.195 - 4TET H69 169 3.379 3.953 -0.024 - 4TET H70 170 3.413 4.133 0.312 - 4TET H71 171 3.530 3.898 0.172 - 4TET H72 172 3.193 4.016 0.212 - 4TET H73 173 3.263 3.950 0.359 - 4TET H74 174 3.292 3.874 0.197 - 4TET H75 175 3.676 4.028 -0.103 - 4TET H76 176 3.838 3.898 0.020 - 5CAP C89 177 4.571 2.991 0.772 - 5CAP O9 178 4.469 2.953 0.678 - 5CAP H77 179 4.653 3.038 0.717 - 5CAP H78 180 4.611 2.903 0.823 - 5CAP H79 181 4.523 3.056 0.846 - 6CAP C90 182 3.760 4.351 0.374 - 6CAP C91 183 3.791 4.205 0.343 - 6CAP C92 184 3.856 4.140 0.467 - 6CAP C93 185 3.883 4.195 0.222 - 6CAP O10 186 3.659 4.146 0.323 - 6CAP C94 187 3.644 4.019 0.277 - 6CAP O11 188 3.730 3.929 0.272 - 6CAP H80 189 3.699 4.360 0.465 - 6CAP H81 190 3.711 4.402 0.290 - 6CAP H82 191 3.853 4.407 0.391 - 6CAP H83 192 3.937 4.209 0.493 - 6CAP H84 193 3.906 4.046 0.445 - 6CAP H85 194 3.796 4.137 0.558 - 6CAP H86 195 3.831 4.229 0.132 - 6CAP H87 196 3.976 4.251 0.237 - 6CAP H88 197 3.913 4.094 0.196 - 4.32869 4.32869 4.32869 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126200.0 - 197 - 1TET C1 1 3.899 2.936 0.675 - 1TET O1 2 3.804 2.883 0.736 - 1TET C2 3 3.951 2.858 0.563 - 1TET C3 4 3.883 2.747 0.510 - 1TET C4 5 3.927 2.685 0.395 - 1TET C5 6 4.052 2.716 0.335 - 1TET C6 7 4.104 2.643 0.218 - 1TET C7 8 4.153 2.715 0.100 - 1TET C8 9 4.211 2.645 -0.002 - 1TET C9 10 4.218 2.506 0.002 - 1TET O2 11 4.259 2.434 -0.106 - 1TET C10 12 4.332 2.316 -0.073 - 1TET C11 13 4.164 2.435 0.112 - 1TET C12 14 4.111 2.501 0.223 - 1TET C13 15 4.136 2.865 0.094 - 1TET C14 16 4.239 2.951 0.059 - 1TET C15 17 4.222 3.091 0.051 - 1TET C16 18 4.098 3.151 0.088 - 1TET C17 19 3.990 3.066 0.122 - 1TET C18 20 4.010 2.924 0.115 - 1TET C19 21 3.849 3.114 0.151 - 1TET N1 22 3.809 3.204 0.041 - 1TET C20 23 3.841 3.188 0.284 - 1TET C21 24 4.121 2.823 0.390 - 1TET C22 25 4.073 2.892 0.508 - 1TET H1 26 3.785 2.717 0.545 - 1TET H2 27 3.860 2.610 0.354 - 1TET H3 28 4.245 2.693 -0.094 - 1TET H4 29 4.259 2.238 -0.048 - 1TET H5 30 4.407 2.326 0.006 - 1TET H6 31 4.397 2.293 -0.158 - 1TET H7 32 4.161 2.327 0.116 - 1TET H8 33 4.070 2.451 0.310 - 1TET H9 34 4.338 2.914 0.031 - 1TET H10 35 4.304 3.156 0.019 - 1TET H11 36 4.086 3.259 0.095 - 1TET H12 37 3.926 2.860 0.141 - 1TET H13 38 3.780 3.028 0.158 - 1TET H14 39 3.823 3.304 0.051 - 1TET H15 40 3.885 3.127 0.363 - 1TET H16 41 3.738 3.214 0.311 - 1TET H17 42 3.900 3.280 0.279 - 1TET H18 43 4.220 2.843 0.350 - 1TET H19 44 4.132 2.966 0.560 - 2TET C23 45 3.735 3.161 -0.069 - 2TET O3 46 3.675 3.055 -0.064 - 2TET C24 47 3.703 3.251 -0.183 - 2TET C25 48 3.765 3.379 -0.203 - 2TET C26 49 3.733 3.466 -0.311 - 2TET C27 50 3.637 3.424 -0.407 - 2TET C28 51 3.607 3.506 -0.522 - 2TET C29 52 3.705 3.555 -0.611 - 2TET C30 53 3.662 3.640 -0.716 - 2TET C31 54 3.525 3.668 -0.730 - 2TET O4 55 3.474 3.752 -0.831 - 2TET C32 56 3.560 3.853 -0.894 - 2TET C33 57 3.430 3.605 -0.652 - 2TET C34 58 3.469 3.527 -0.546 - 2TET C35 59 3.851 3.528 -0.601 - 2TET C36 60 3.892 3.395 -0.590 - 2TET C37 61 4.032 3.371 -0.593 - 2TET C38 62 4.127 3.471 -0.612 - 2TET C39 63 4.079 3.603 -0.628 - 2TET C40 64 3.941 3.632 -0.621 - 2TET C41 65 4.183 3.710 -0.654 - 2TET N2 66 4.186 3.786 -0.529 - 2TET C42 67 4.129 3.785 -0.778 - 2TET C43 68 3.577 3.299 -0.388 - 2TET C44 69 3.610 3.217 -0.280 - 2TET H20 70 3.845 3.419 -0.142 - 2TET H21 71 3.784 3.561 -0.316 - 2TET H22 72 3.733 3.689 -0.781 - 2TET H23 73 3.647 3.805 -0.938 - 2TET H24 74 3.592 3.936 -0.832 - 2TET H25 75 3.491 3.885 -0.973 - 2TET H26 76 3.328 3.627 -0.679 - 2TET H27 77 3.398 3.477 -0.482 - 2TET H28 78 3.815 3.318 -0.583 - 2TET H29 79 4.071 3.271 -0.587 - 2TET H30 80 4.232 3.446 -0.623 - 2TET H31 81 3.902 3.733 -0.630 - 2TET H32 82 4.285 3.672 -0.660 - 2TET H33 83 4.103 3.805 -0.473 - 2TET H34 84 4.202 3.861 -0.807 - 2TET H35 85 4.037 3.841 -0.763 - 2TET H36 86 4.117 3.713 -0.860 - 2TET H37 87 3.506 3.251 -0.453 - 2TET H38 88 3.564 3.119 -0.285 - 3TET C45 89 4.300 3.855 -0.486 - 3TET O5 90 4.404 3.841 -0.551 - 3TET C46 91 4.305 3.921 -0.351 - 3TET C47 92 4.204 3.894 -0.253 - 3TET C48 93 4.209 3.951 -0.130 - 3TET C49 94 4.316 4.036 -0.095 - 3TET C50 95 4.320 4.104 0.035 - 3TET C51 96 4.300 4.037 0.157 - 3TET C52 97 4.297 4.117 0.273 - 3TET C53 98 4.312 4.254 0.275 - 3TET O6 99 4.314 4.316 0.397 - 3TET C54 100 4.266 4.446 0.410 - 3TET C55 101 4.326 4.320 0.151 - 3TET C56 102 4.329 4.244 0.028 - 3TET C57 103 4.287 3.893 0.172 - 3TET C58 104 4.385 3.809 0.122 - 3TET C59 105 4.364 3.671 0.133 - 3TET C60 106 4.245 3.616 0.174 - 3TET C61 107 4.144 3.697 0.233 - 3TET C62 108 4.171 3.839 0.239 - 3TET C63 109 4.011 3.642 0.280 - 3TET N3 110 3.901 3.704 0.204 - 3TET C64 111 3.996 3.664 0.430 - 3TET C65 112 4.416 4.062 -0.191 - 3TET C66 113 4.407 4.010 -0.319 - 3TET H39 114 4.114 3.839 -0.275 - 3TET H40 115 4.131 3.934 -0.056 - 3TET H41 116 4.283 4.068 0.369 - 3TET H42 117 4.268 4.476 0.516 - 3TET H43 118 4.161 4.444 0.380 - 3TET H44 119 4.320 4.522 0.354 - 3TET H45 120 4.332 4.429 0.154 - 3TET H46 121 4.335 4.295 -0.068 - 3TET H47 122 4.475 3.835 0.071 - 3TET H48 123 4.437 3.600 0.097 - 3TET H49 124 4.227 3.510 0.175 - 3TET H50 125 4.097 3.903 0.285 - 3TET H51 126 4.009 3.534 0.262 - 3TET H52 127 3.884 3.804 0.221 - 3TET H53 128 3.981 3.770 0.454 - 3TET H54 129 4.080 3.626 0.490 - 3TET H55 130 3.909 3.611 0.469 - 3TET H56 131 4.504 4.120 -0.160 - 3TET H57 132 4.486 4.037 -0.389 - 4TET C67 133 3.847 3.638 0.098 - 4TET O7 134 3.849 3.516 0.094 - 4TET C68 135 3.768 3.717 0.004 - 4TET C69 136 3.653 3.657 -0.060 - 4TET C70 137 3.589 3.737 -0.158 - 4TET C71 138 3.619 3.876 -0.181 - 4TET C72 139 3.546 3.954 -0.280 - 4TET C73 140 3.491 4.084 -0.261 - 4TET C74 141 3.414 4.148 -0.362 - 4TET C75 142 3.398 4.088 -0.481 - 4TET O8 143 3.308 4.149 -0.569 - 4TET C76 144 3.318 4.103 -0.703 - 4TET C77 145 3.455 3.960 -0.509 - 4TET C78 146 3.527 3.897 -0.406 - 4TET C79 147 3.494 4.151 -0.131 - 4TET C80 148 3.518 4.285 -0.120 - 4TET C81 149 3.523 4.354 -0.004 - 4TET C82 150 3.503 4.285 0.114 - 4TET C83 151 3.478 4.147 0.111 - 4TET C84 152 3.471 4.080 -0.010 - 4TET C85 153 3.463 4.077 0.242 - 4TET N4 154 3.581 4.001 0.253 - 4TET C86 155 3.334 3.995 0.253 - 4TET C87 156 3.727 3.931 -0.107 - 4TET C88 157 3.802 3.856 -0.014 - 4TET H58 158 3.609 3.560 -0.045 - 4TET H59 159 3.514 3.690 -0.221 - 4TET H60 160 3.366 4.244 -0.341 - 4TET H61 161 3.285 3.999 -0.708 - 4TET H62 162 3.420 4.122 -0.737 - 4TET H63 163 3.258 4.169 -0.767 - 4TET H64 164 3.435 3.907 -0.601 - 4TET H65 165 3.584 3.806 -0.421 - 4TET H66 166 3.544 4.337 -0.212 - 4TET H67 167 3.565 4.454 -0.002 - 4TET H68 168 3.505 4.331 0.212 - 4TET H69 169 3.452 3.973 -0.006 - 4TET H70 170 3.451 4.155 0.320 - 4TET H71 171 3.602 3.943 0.173 - 4TET H72 172 3.335 3.951 0.353 - 4TET H73 173 3.332 3.916 0.177 - 4TET H74 174 3.244 4.054 0.240 - 4TET H75 175 3.756 4.036 -0.106 - 4TET H76 176 3.882 3.902 0.044 - 5CAP C89 177 3.931 3.105 0.837 - 5CAP O9 178 3.963 3.054 0.709 - 5CAP H77 179 3.965 3.042 0.920 - 5CAP H78 180 3.823 3.124 0.845 - 5CAP H79 181 3.972 3.203 0.861 - 6CAP C90 182 3.779 4.273 0.583 - 6CAP C91 183 3.813 4.147 0.501 - 6CAP C92 184 3.816 4.033 0.606 - 6CAP C93 185 3.950 4.174 0.445 - 6CAP O10 186 3.703 4.130 0.412 - 6CAP C94 187 3.698 4.026 0.328 - 6CAP O11 188 3.790 3.951 0.297 - 6CAP H80 189 3.777 4.367 0.526 - 6CAP H81 190 3.851 4.283 0.665 - 6CAP H82 191 3.679 4.264 0.626 - 6CAP H83 192 3.890 4.047 0.685 - 6CAP H84 193 3.839 3.942 0.548 - 6CAP H85 194 3.721 4.021 0.656 - 6CAP H86 195 3.952 4.260 0.378 - 6CAP H87 196 4.018 4.195 0.529 - 6CAP H88 197 3.983 4.089 0.387 - 4.32969 4.32969 4.32969 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 127000.0 - 197 - 1TET C1 1 3.795 3.004 0.608 - 1TET O1 2 3.677 2.979 0.623 - 1TET C2 3 3.877 2.920 0.521 - 1TET C3 4 3.823 2.808 0.463 - 1TET C4 5 3.895 2.720 0.379 - 1TET C5 6 4.023 2.750 0.345 - 1TET C6 7 4.095 2.678 0.235 - 1TET C7 8 4.145 2.745 0.122 - 1TET C8 9 4.222 2.672 0.032 - 1TET C9 10 4.250 2.527 0.043 - 1TET O2 11 4.327 2.471 -0.055 - 1TET C10 12 4.388 2.344 -0.023 - 1TET C11 13 4.180 2.465 0.145 - 1TET C12 14 4.108 2.539 0.245 - 1TET C13 15 4.113 2.889 0.092 - 1TET C14 16 4.217 2.970 0.038 - 1TET C15 17 4.191 3.100 0.010 - 1TET C16 18 4.073 3.161 0.035 - 1TET C17 19 3.969 3.083 0.081 - 1TET C18 20 3.987 2.948 0.112 - 1TET C19 21 3.843 3.149 0.123 - 1TET N1 22 3.796 3.228 0.009 - 1TET C20 23 3.853 3.234 0.253 - 1TET C21 24 4.084 2.864 0.409 - 1TET C22 25 4.013 2.949 0.498 - 1TET H1 26 3.720 2.778 0.482 - 1TET H2 27 3.843 2.638 0.331 - 1TET H3 28 4.264 2.724 -0.054 - 1TET H4 29 4.320 2.260 -0.033 - 1TET H5 30 4.431 2.339 0.078 - 1TET H6 31 4.475 2.337 -0.089 - 1TET H7 32 4.195 2.359 0.165 - 1TET H8 33 4.077 2.485 0.333 - 1TET H9 34 4.317 2.933 0.020 - 1TET H10 35 4.270 3.162 -0.032 - 1TET H11 36 4.060 3.268 0.020 - 1TET H12 37 3.906 2.887 0.149 - 1TET H13 38 3.764 3.074 0.141 - 1TET H14 39 3.800 3.329 0.021 - 1TET H15 40 3.766 3.300 0.262 - 1TET H16 41 3.942 3.297 0.241 - 1TET H17 42 3.863 3.172 0.342 - 1TET H18 43 4.187 2.883 0.379 - 1TET H19 44 4.061 3.030 0.550 - 2TET C23 45 3.721 3.178 -0.096 - 2TET O3 46 3.669 3.062 -0.076 - 2TET C24 47 3.689 3.251 -0.218 - 2TET C25 48 3.740 3.382 -0.238 - 2TET C26 49 3.716 3.454 -0.355 - 2TET C27 50 3.625 3.405 -0.453 - 2TET C28 51 3.598 3.493 -0.567 - 2TET C29 52 3.704 3.552 -0.652 - 2TET C30 53 3.660 3.633 -0.756 - 2TET C31 54 3.520 3.657 -0.779 - 2TET O4 55 3.466 3.741 -0.876 - 2TET C32 56 3.551 3.846 -0.937 - 2TET C33 57 3.422 3.588 -0.707 - 2TET C34 58 3.467 3.516 -0.600 - 2TET C35 59 3.850 3.529 -0.640 - 2TET C36 60 3.898 3.401 -0.622 - 2TET C37 61 4.039 3.384 -0.594 - 2TET C38 62 4.121 3.500 -0.590 - 2TET C39 63 4.073 3.629 -0.617 - 2TET C40 64 3.933 3.639 -0.643 - 2TET C41 65 4.168 3.749 -0.637 - 2TET N2 66 4.198 3.802 -0.502 - 2TET C42 67 4.113 3.866 -0.714 - 2TET C43 68 3.572 3.271 -0.436 - 2TET C44 69 3.605 3.199 -0.319 - 2TET H20 70 3.802 3.442 -0.171 - 2TET H21 71 3.762 3.551 -0.372 - 2TET H22 72 3.737 3.692 -0.804 - 2TET H23 73 3.624 3.793 -1.000 - 2TET H24 74 3.605 3.911 -0.868 - 2TET H25 75 3.494 3.906 -1.008 - 2TET H26 76 3.317 3.603 -0.731 - 2TET H27 77 3.393 3.475 -0.532 - 2TET H28 78 3.833 3.314 -0.622 - 2TET H29 79 4.072 3.280 -0.593 - 2TET H30 80 4.229 3.491 -0.581 - 2TET H31 81 3.886 3.734 -0.665 - 2TET H32 82 4.259 3.713 -0.686 - 2TET H33 83 4.124 3.797 -0.433 - 2TET H34 84 4.091 3.832 -0.816 - 2TET H35 85 4.185 3.948 -0.726 - 2TET H36 86 4.031 3.917 -0.663 - 2TET H37 87 3.503 3.233 -0.512 - 2TET H38 88 3.569 3.098 -0.308 - 3TET C45 89 4.300 3.885 -0.467 - 3TET O5 90 4.387 3.910 -0.549 - 3TET C46 91 4.297 3.949 -0.336 - 3TET C47 92 4.193 3.932 -0.244 - 3TET C48 93 4.193 3.988 -0.119 - 3TET C49 94 4.295 4.075 -0.080 - 3TET C50 95 4.311 4.135 0.055 - 3TET C51 96 4.306 4.068 0.178 - 3TET C52 97 4.308 4.138 0.297 - 3TET C53 98 4.324 4.279 0.310 - 3TET O6 99 4.337 4.345 0.426 - 3TET C54 100 4.338 4.278 0.550 - 3TET C55 101 4.327 4.347 0.185 - 3TET C56 102 4.320 4.275 0.059 - 3TET C57 103 4.301 3.920 0.185 - 3TET C58 104 4.416 3.848 0.141 - 3TET C59 105 4.405 3.708 0.141 - 3TET C60 106 4.300 3.642 0.191 - 3TET C61 107 4.186 3.712 0.232 - 3TET C62 108 4.191 3.849 0.228 - 3TET C63 109 4.066 3.631 0.279 - 3TET N3 110 3.941 3.679 0.216 - 3TET C64 111 4.045 3.661 0.429 - 3TET C65 112 4.398 4.098 -0.175 - 3TET C66 113 4.406 4.029 -0.295 - 3TET H39 114 4.110 3.864 -0.263 - 3TET H40 115 4.120 3.968 -0.041 - 3TET H41 116 4.295 4.077 0.386 - 3TET H42 117 4.254 4.210 0.570 - 3TET H43 118 4.329 4.354 0.628 - 3TET H44 119 4.434 4.231 0.570 - 3TET H45 120 4.319 4.455 0.186 - 3TET H46 121 4.332 4.335 -0.030 - 3TET H47 122 4.503 3.902 0.106 - 3TET H48 123 4.497 3.657 0.115 - 3TET H49 124 4.319 3.535 0.202 - 3TET H50 125 4.101 3.896 0.266 - 3TET H51 126 4.083 3.525 0.264 - 3TET H52 127 3.904 3.771 0.238 - 3TET H53 128 3.965 3.597 0.467 - 3TET H54 129 4.024 3.765 0.453 - 3TET H55 130 4.139 3.645 0.482 - 3TET H56 131 4.486 4.153 -0.146 - 3TET H57 132 4.487 4.049 -0.364 - 4TET C67 133 3.875 3.611 0.112 - 4TET O7 134 3.899 3.492 0.098 - 4TET C68 135 3.776 3.682 0.028 - 4TET C69 136 3.660 3.617 -0.018 - 4TET C70 137 3.569 3.683 -0.101 - 4TET C71 138 3.594 3.817 -0.147 - 4TET C72 139 3.505 3.885 -0.241 - 4TET C73 140 3.451 4.009 -0.221 - 4TET C74 141 3.368 4.066 -0.320 - 4TET C75 142 3.334 3.993 -0.429 - 4TET O8 143 3.244 4.048 -0.520 - 4TET C76 144 3.215 3.980 -0.644 - 4TET C77 145 3.395 3.868 -0.451 - 4TET C78 146 3.475 3.812 -0.353 - 4TET C79 147 3.489 4.089 -0.105 - 4TET C80 148 3.540 4.218 -0.126 - 4TET C81 149 3.573 4.294 -0.013 - 4TET C82 150 3.568 4.236 0.117 - 4TET C83 151 3.514 4.111 0.140 - 4TET C84 152 3.471 4.040 0.027 - 4TET C85 153 3.498 4.055 0.282 - 4TET N4 154 3.600 3.957 0.294 - 4TET C86 155 3.363 3.992 0.313 - 4TET C87 156 3.704 3.878 -0.094 - 4TET C88 157 3.797 3.816 -0.005 - 4TET H58 158 3.641 3.512 0.002 - 4TET H59 159 3.477 3.639 -0.143 - 4TET H60 160 3.333 4.169 -0.310 - 4TET H61 161 3.150 4.033 -0.715 - 4TET H62 162 3.165 3.888 -0.612 - 4TET H63 163 3.309 3.955 -0.693 - 4TET H64 164 3.364 3.810 -0.537 - 4TET H65 165 3.514 3.712 -0.371 - 4TET H66 166 3.547 4.257 -0.227 - 4TET H67 167 3.607 4.397 -0.025 - 4TET H68 168 3.603 4.294 0.202 - 4TET H69 169 3.418 3.949 0.047 - 4TET H70 170 3.515 4.140 0.348 - 4TET H71 171 3.602 3.876 0.232 - 4TET H72 172 3.348 3.901 0.254 - 4TET H73 173 3.284 4.064 0.288 - 4TET H74 174 3.359 3.970 0.420 - 4TET H75 175 3.736 3.975 -0.135 - 4TET H76 176 3.886 3.864 0.033 - 5CAP C89 177 3.780 3.188 0.756 - 5CAP O9 178 3.858 3.103 0.676 - 5CAP H77 179 3.718 3.261 0.704 - 5CAP H78 180 3.847 3.241 0.824 - 5CAP H79 181 3.711 3.127 0.814 - 6CAP C90 182 3.854 4.289 0.514 - 6CAP C91 183 3.873 4.153 0.442 - 6CAP C92 184 3.952 4.061 0.530 - 6CAP C93 185 3.957 4.192 0.317 - 6CAP O10 186 3.742 4.106 0.410 - 6CAP C94 187 3.726 3.993 0.338 - 6CAP O11 188 3.809 3.908 0.315 - 6CAP H80 189 3.955 4.320 0.538 - 6CAP H81 190 3.798 4.273 0.607 - 6CAP H82 191 3.811 4.365 0.448 - 6CAP H83 192 4.042 4.110 0.566 - 6CAP H84 193 3.981 3.974 0.471 - 6CAP H85 194 3.896 4.038 0.622 - 6CAP H86 195 3.888 4.249 0.255 - 6CAP H87 196 4.052 4.245 0.336 - 6CAP H88 197 3.986 4.101 0.263 - 4.33294 4.33294 4.33294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 127400.0 - 197 - 1TET C1 1 4.233 2.744 0.738 - 1TET O1 2 4.347 2.707 0.766 - 1TET C2 3 4.179 2.719 0.604 - 1TET C3 4 4.258 2.656 0.508 - 1TET C4 5 4.204 2.619 0.387 - 1TET C5 6 4.080 2.671 0.343 - 1TET C6 7 4.027 2.638 0.211 - 1TET C7 8 3.965 2.733 0.122 - 1TET C8 9 3.921 2.689 0.003 - 1TET C9 10 3.923 2.554 -0.040 - 1TET O2 11 3.870 2.525 -0.161 - 1TET C10 12 3.886 2.405 -0.234 - 1TET C11 13 3.979 2.463 0.041 - 1TET C12 14 4.037 2.501 0.162 - 1TET C13 15 3.972 2.884 0.143 - 1TET C14 16 4.089 2.942 0.181 - 1TET C15 17 4.096 3.088 0.201 - 1TET C16 18 3.976 3.158 0.192 - 1TET C17 19 3.856 3.100 0.153 - 1TET C18 20 3.855 2.960 0.127 - 1TET C19 21 3.725 3.182 0.145 - 1TET N1 22 3.734 3.261 0.026 - 1TET C20 23 3.718 3.263 0.274 - 1TET C21 24 4.005 2.747 0.436 - 1TET C22 25 4.047 2.764 0.565 - 1TET H1 26 4.362 2.626 0.526 - 1TET H2 27 4.274 2.572 0.319 - 1TET H3 28 3.893 2.768 -0.064 - 1TET H4 29 3.873 2.419 -0.342 - 1TET H5 30 3.812 2.333 -0.198 - 1TET H6 31 3.986 2.366 -0.212 - 1TET H7 32 3.984 2.359 0.011 - 1TET H8 33 4.097 2.425 0.213 - 1TET H9 34 4.179 2.882 0.189 - 1TET H10 35 4.191 3.137 0.219 - 1TET H11 36 3.986 3.263 0.219 - 1TET H12 37 3.763 2.908 0.101 - 1TET H13 38 3.637 3.117 0.138 - 1TET H14 39 3.788 3.348 0.029 - 1TET H15 40 3.729 3.196 0.359 - 1TET H16 41 3.621 3.313 0.275 - 1TET H17 42 3.798 3.338 0.281 - 1TET H18 43 3.910 2.793 0.410 - 1TET H19 44 3.987 2.811 0.641 - 2TET C23 45 3.687 3.221 -0.099 - 2TET O3 46 3.623 3.112 -0.104 - 2TET C24 47 3.695 3.304 -0.219 - 2TET C25 48 3.762 3.429 -0.223 - 2TET C26 49 3.765 3.500 -0.339 - 2TET C27 50 3.713 3.454 -0.460 - 2TET C28 51 3.713 3.540 -0.584 - 2TET C29 52 3.830 3.598 -0.641 - 2TET C30 53 3.815 3.675 -0.756 - 2TET C31 54 3.689 3.715 -0.806 - 2TET O4 55 3.694 3.794 -0.916 - 2TET C32 56 3.584 3.882 -0.944 - 2TET C33 57 3.572 3.660 -0.746 - 2TET C34 58 3.588 3.574 -0.638 - 2TET C35 59 3.963 3.554 -0.607 - 2TET C36 60 4.004 3.424 -0.578 - 2TET C37 61 4.139 3.385 -0.564 - 2TET C38 62 4.238 3.479 -0.582 - 2TET C39 63 4.203 3.612 -0.608 - 2TET C40 64 4.068 3.650 -0.608 - 2TET C41 65 4.316 3.710 -0.636 - 2TET N2 66 4.307 3.816 -0.538 - 2TET C42 67 4.311 3.775 -0.772 - 2TET C43 68 3.636 3.335 -0.457 - 2TET C44 69 3.632 3.264 -0.337 - 2TET H20 70 3.796 3.475 -0.132 - 2TET H21 71 3.811 3.599 -0.341 - 2TET H22 72 3.906 3.708 -0.804 - 2TET H23 73 3.548 3.930 -0.852 - 2TET H24 74 3.496 3.827 -0.977 - 2TET H25 75 3.612 3.960 -1.016 - 2TET H26 76 3.473 3.688 -0.783 - 2TET H27 77 3.501 3.522 -0.601 - 2TET H28 78 3.920 3.356 -0.577 - 2TET H29 79 4.158 3.283 -0.531 - 2TET H30 80 4.340 3.442 -0.566 - 2TET H31 81 4.035 3.752 -0.624 - 2TET H32 82 4.409 3.657 -0.612 - 2TET H33 83 4.224 3.813 -0.478 - 2TET H34 84 4.391 3.847 -0.790 - 2TET H35 85 4.218 3.833 -0.779 - 2TET H36 86 4.309 3.704 -0.854 - 2TET H37 87 3.585 3.295 -0.543 - 2TET H38 88 3.572 3.173 -0.345 - 3TET C45 89 4.413 3.882 -0.480 - 3TET O5 90 4.530 3.869 -0.523 - 3TET C46 91 4.388 3.957 -0.353 - 3TET C47 92 4.260 3.953 -0.298 - 3TET C48 93 4.229 4.025 -0.182 - 3TET C49 94 4.328 4.102 -0.118 - 3TET C50 95 4.295 4.180 0.005 - 3TET C51 96 4.282 4.114 0.131 - 3TET C52 97 4.256 4.187 0.244 - 3TET C53 98 4.252 4.325 0.243 - 3TET O6 99 4.237 4.387 0.361 - 3TET C54 100 4.183 4.524 0.374 - 3TET C55 101 4.276 4.393 0.125 - 3TET C56 102 4.299 4.317 0.008 - 3TET C57 103 4.287 3.969 0.153 - 3TET C58 104 4.387 3.889 0.092 - 3TET C59 105 4.383 3.752 0.108 - 3TET C60 106 4.295 3.691 0.199 - 3TET C61 107 4.185 3.766 0.243 - 3TET C62 108 4.182 3.907 0.220 - 3TET C63 109 4.062 3.690 0.294 - 3TET N3 110 3.943 3.729 0.217 - 3TET C64 111 4.033 3.704 0.446 - 3TET C65 112 4.460 4.115 -0.176 - 3TET C66 113 4.487 4.038 -0.289 - 3TET H39 114 4.178 3.898 -0.342 - 3TET H40 115 4.134 4.012 -0.134 - 3TET H41 116 4.242 4.134 0.338 - 3TET H42 117 4.086 4.538 0.328 - 3TET H43 118 4.254 4.599 0.339 - 3TET H44 119 4.170 4.543 0.481 - 3TET H45 120 4.276 4.501 0.122 - 3TET H46 121 4.315 4.365 -0.088 - 3TET H47 122 4.472 3.925 0.033 - 3TET H48 123 4.458 3.691 0.058 - 3TET H49 124 4.300 3.588 0.231 - 3TET H50 125 4.091 3.963 0.239 - 3TET H51 126 4.074 3.583 0.276 - 3TET H52 127 3.911 3.826 0.228 - 3TET H53 128 4.082 3.619 0.494 - 3TET H54 129 3.928 3.695 0.473 - 3TET H55 130 4.073 3.799 0.482 - 3TET H56 131 4.532 4.181 -0.127 - 3TET H57 132 4.588 4.051 -0.328 - 4TET C67 133 3.863 3.641 0.149 - 4TET O7 134 3.887 3.521 0.150 - 4TET C68 135 3.757 3.697 0.067 - 4TET C69 136 3.643 3.617 0.039 - 4TET C70 137 3.552 3.665 -0.054 - 4TET C71 138 3.565 3.785 -0.127 - 4TET C72 139 3.463 3.825 -0.227 - 4TET C73 140 3.397 3.950 -0.224 - 4TET C74 141 3.296 3.970 -0.318 - 4TET C75 142 3.280 3.884 -0.429 - 4TET O8 143 3.187 3.927 -0.518 - 4TET C76 144 3.185 3.862 -0.649 - 4TET C77 145 3.351 3.766 -0.431 - 4TET C78 146 3.441 3.736 -0.328 - 4TET C79 147 3.424 4.063 -0.132 - 4TET C80 148 3.428 4.196 -0.187 - 4TET C81 149 3.452 4.303 -0.111 - 4TET C82 150 3.469 4.286 0.026 - 4TET C83 151 3.467 4.162 0.088 - 4TET C84 152 3.440 4.054 0.006 - 4TET C85 153 3.499 4.150 0.233 - 4TET N4 154 3.593 4.043 0.247 - 4TET C86 155 3.368 4.111 0.302 - 4TET C87 156 3.678 3.863 -0.094 - 4TET C88 157 3.774 3.812 0.001 - 4TET H58 158 3.630 3.515 0.075 - 4TET H59 159 3.464 3.604 -0.073 - 4TET H60 160 3.236 4.061 -0.310 - 4TET H61 161 3.288 3.849 -0.683 - 4TET H62 162 3.130 3.930 -0.714 - 4TET H63 163 3.142 3.762 -0.639 - 4TET H64 164 3.342 3.693 -0.510 - 4TET H65 165 3.489 3.639 -0.332 - 4TET H66 166 3.412 4.205 -0.294 - 4TET H67 167 3.466 4.402 -0.154 - 4TET H68 168 3.494 4.373 0.088 - 4TET H69 169 3.438 3.958 0.057 - 4TET H70 170 3.544 4.244 0.268 - 4TET H71 171 3.609 3.983 0.166 - 4TET H72 172 3.301 4.198 0.311 - 4TET H73 173 3.380 4.067 0.401 - 4TET H74 174 3.320 4.028 0.249 - 4TET H75 175 3.691 3.954 -0.151 - 4TET H76 176 3.859 3.878 0.014 - 5CAP C89 177 4.220 2.883 0.927 - 5CAP O9 178 4.152 2.817 0.822 - 5CAP H77 179 4.250 2.805 0.997 - 5CAP H78 180 4.153 2.945 0.987 - 5CAP H79 181 4.306 2.944 0.902 - 6CAP C90 182 3.947 4.202 0.448 - 6CAP C91 183 3.819 4.155 0.517 - 6CAP C92 184 3.773 4.266 0.613 - 6CAP C93 185 3.852 4.025 0.588 - 6CAP O10 186 3.708 4.143 0.421 - 6CAP C94 187 3.710 4.055 0.319 - 6CAP O11 188 3.808 3.992 0.275 - 6CAP H80 189 3.936 4.298 0.396 - 6CAP H81 190 3.984 4.124 0.382 - 6CAP H82 191 4.029 4.226 0.517 - 6CAP H83 192 3.689 4.238 0.679 - 6CAP H84 193 3.751 4.359 0.561 - 6CAP H85 194 3.857 4.294 0.678 - 6CAP H86 195 3.935 4.031 0.661 - 6CAP H87 196 3.765 4.001 0.649 - 6CAP H88 197 3.869 3.948 0.513 - 4.34827 4.34827 4.34827 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 127600.0 - 197 - 1TET C1 1 3.841 3.219 0.659 - 1TET O1 2 3.750 3.185 0.730 - 1TET C2 3 3.922 3.120 0.595 - 1TET C3 4 3.908 2.978 0.617 - 1TET C4 5 3.987 2.886 0.554 - 1TET C5 6 4.093 2.925 0.473 - 1TET C6 7 4.176 2.808 0.411 - 1TET C7 8 4.214 2.810 0.276 - 1TET C8 9 4.283 2.697 0.220 - 1TET C9 10 4.308 2.581 0.298 - 1TET O2 11 4.362 2.460 0.264 - 1TET C10 12 4.417 2.462 0.129 - 1TET C11 13 4.272 2.590 0.432 - 1TET C12 14 4.209 2.697 0.487 - 1TET C13 15 4.175 2.911 0.174 - 1TET C14 16 4.266 2.991 0.097 - 1TET C15 17 4.222 3.092 0.011 - 1TET C16 18 4.088 3.120 0.002 - 1TET C17 19 3.991 3.037 0.061 - 1TET C18 20 4.036 2.934 0.148 - 1TET C19 21 3.843 3.057 0.041 - 1TET N1 22 3.817 3.151 -0.067 - 1TET C20 23 3.763 3.109 0.163 - 1TET C21 24 4.116 3.058 0.457 - 1TET C22 25 4.034 3.152 0.517 - 1TET H1 26 3.841 2.935 0.691 - 1TET H2 27 3.971 2.780 0.567 - 1TET H3 28 4.296 2.694 0.112 - 1TET H4 29 4.483 2.379 0.105 - 1TET H5 30 4.487 2.547 0.124 - 1TET H6 31 4.336 2.459 0.056 - 1TET H7 32 4.286 2.510 0.504 - 1TET H8 33 4.176 2.704 0.591 - 1TET H9 34 4.372 2.972 0.109 - 1TET H10 35 4.294 3.147 -0.051 - 1TET H11 36 4.058 3.205 -0.057 - 1TET H12 37 3.964 2.873 0.200 - 1TET H13 38 3.794 2.963 0.015 - 1TET H14 39 3.814 3.250 -0.042 - 1TET H15 40 3.800 3.208 0.187 - 1TET H16 41 3.769 3.043 0.251 - 1TET H17 42 3.656 3.121 0.144 - 1TET H18 43 4.203 3.081 0.396 - 1TET H19 44 4.051 3.257 0.501 - 2TET C23 45 3.792 3.116 -0.194 - 2TET O3 46 3.791 2.993 -0.233 - 2TET C24 47 3.755 3.216 -0.298 - 2TET C25 48 3.812 3.344 -0.304 - 2TET C26 49 3.763 3.446 -0.389 - 2TET C27 50 3.660 3.413 -0.482 - 2TET C28 51 3.604 3.517 -0.579 - 2TET C29 52 3.684 3.607 -0.643 - 2TET C30 53 3.629 3.707 -0.724 - 2TET C31 54 3.489 3.726 -0.724 - 2TET O4 55 3.444 3.815 -0.817 - 2TET C32 56 3.305 3.855 -0.809 - 2TET C33 57 3.408 3.645 -0.639 - 2TET C34 58 3.469 3.539 -0.569 - 2TET C35 59 3.829 3.599 -0.667 - 2TET C36 60 3.886 3.477 -0.713 - 2TET C37 61 4.020 3.465 -0.738 - 2TET C38 62 4.102 3.580 -0.729 - 2TET C39 63 4.052 3.701 -0.688 - 2TET C40 64 3.917 3.706 -0.653 - 2TET C41 65 4.138 3.824 -0.684 - 2TET N2 66 4.138 3.878 -0.548 - 2TET C42 67 4.089 3.925 -0.791 - 2TET C43 68 3.605 3.285 -0.483 - 2TET C44 69 3.656 3.193 -0.392 - 2TET H20 70 3.885 3.377 -0.230 - 2TET H21 71 3.809 3.544 -0.374 - 2TET H22 72 3.691 3.773 -0.784 - 2TET H23 73 3.276 3.890 -0.709 - 2TET H24 74 3.239 3.771 -0.830 - 2TET H25 75 3.289 3.932 -0.885 - 2TET H26 76 3.301 3.653 -0.625 - 2TET H27 77 3.402 3.475 -0.512 - 2TET H28 78 3.818 3.395 -0.736 - 2TET H29 79 4.049 3.370 -0.782 - 2TET H30 80 4.207 3.581 -0.757 - 2TET H31 81 3.889 3.804 -0.616 - 2TET H32 82 4.238 3.793 -0.718 - 2TET H33 83 4.062 3.846 -0.487 - 2TET H34 84 3.983 3.952 -0.779 - 2TET H35 85 4.100 3.878 -0.889 - 2TET H36 86 4.153 4.012 -0.780 - 2TET H37 87 3.530 3.253 -0.554 - 2TET H38 88 3.611 3.095 -0.404 - 3TET C45 89 4.241 3.948 -0.497 - 3TET O5 90 4.338 3.968 -0.571 - 3TET C46 91 4.253 3.971 -0.355 - 3TET C47 92 4.152 3.932 -0.267 - 3TET C48 93 4.162 3.952 -0.131 - 3TET C49 94 4.288 4.000 -0.078 - 3TET C50 95 4.308 4.007 0.065 - 3TET C51 96 4.281 3.906 0.155 - 3TET C52 97 4.307 3.929 0.291 - 3TET C53 98 4.352 4.055 0.340 - 3TET O6 99 4.370 4.072 0.477 - 3TET C54 100 4.415 4.196 0.525 - 3TET C55 101 4.383 4.157 0.246 - 3TET C56 102 4.354 4.133 0.111 - 3TET C57 103 4.250 3.767 0.122 - 3TET C58 104 4.329 3.697 0.026 - 3TET C59 105 4.307 3.564 -0.002 - 3TET C60 106 4.201 3.501 0.059 - 3TET C61 107 4.111 3.570 0.148 - 3TET C62 108 4.143 3.703 0.173 - 3TET C63 109 3.984 3.502 0.194 - 3TET N3 110 3.874 3.584 0.152 - 3TET C64 111 3.982 3.505 0.349 - 3TET C65 112 4.388 4.029 -0.164 - 3TET C66 113 4.363 4.032 -0.305 - 3TET H39 114 4.059 3.887 -0.301 - 3TET H40 115 4.078 3.926 -0.069 - 3TET H41 116 4.294 3.842 0.354 - 3TET H42 117 4.345 4.277 0.505 - 3TET H43 118 4.513 4.230 0.490 - 3TET H44 119 4.419 4.190 0.634 - 3TET H45 120 4.420 4.258 0.261 - 3TET H46 121 4.382 4.202 0.032 - 3TET H47 122 4.412 3.750 -0.020 - 3TET H48 123 4.369 3.518 -0.078 - 3TET H49 124 4.182 3.398 0.030 - 3TET H50 125 4.082 3.764 0.238 - 3TET H51 126 3.972 3.398 0.161 - 3TET H52 127 3.888 3.683 0.173 - 3TET H53 128 3.934 3.593 0.389 - 3TET H54 129 4.083 3.505 0.390 - 3TET H55 130 3.926 3.422 0.394 - 3TET H56 131 4.486 4.056 -0.126 - 3TET H57 132 4.444 4.063 -0.369 - 4TET C67 133 3.801 3.557 0.039 - 4TET O7 134 3.780 3.438 0.009 - 4TET C68 135 3.744 3.667 -0.052 - 4TET C69 136 3.653 3.634 -0.156 - 4TET C70 137 3.599 3.728 -0.241 - 4TET C71 138 3.621 3.866 -0.219 - 4TET C72 139 3.559 3.971 -0.302 - 4TET C73 140 3.510 4.098 -0.252 - 4TET C74 141 3.457 4.192 -0.342 - 4TET C75 142 3.444 4.158 -0.480 - 4TET O8 143 3.390 4.251 -0.560 - 4TET C76 144 3.333 4.221 -0.685 - 4TET C77 145 3.494 4.038 -0.533 - 4TET C78 146 3.553 3.951 -0.443 - 4TET C79 147 3.509 4.143 -0.109 - 4TET C80 148 3.528 4.279 -0.071 - 4TET C81 149 3.545 4.316 0.065 - 4TET C82 150 3.543 4.220 0.164 - 4TET C83 151 3.517 4.087 0.135 - 4TET C84 152 3.494 4.049 -0.001 - 4TET C85 153 3.507 3.995 0.251 - 4TET N4 154 3.619 3.901 0.246 - 4TET C86 155 3.376 3.924 0.235 - 4TET C87 156 3.722 3.896 -0.127 - 4TET C88 157 3.783 3.801 -0.042 - 4TET H58 158 3.620 3.532 -0.172 - 4TET H59 159 3.535 3.689 -0.319 - 4TET H60 160 3.429 4.294 -0.320 - 4TET H61 161 3.293 4.307 -0.740 - 4TET H62 162 3.255 4.146 -0.672 - 4TET H63 163 3.406 4.179 -0.755 - 4TET H64 164 3.495 4.012 -0.638 - 4TET H65 165 3.587 3.854 -0.477 - 4TET H66 166 3.536 4.360 -0.144 - 4TET H67 167 3.572 4.418 0.095 - 4TET H68 168 3.559 4.256 0.265 - 4TET H69 169 3.476 3.945 -0.025 - 4TET H70 170 3.506 4.052 0.345 - 4TET H71 171 3.643 3.864 0.153 - 4TET H72 172 3.350 3.889 0.135 - 4TET H73 173 3.294 3.988 0.267 - 4TET H74 174 3.377 3.833 0.297 - 4TET H75 175 3.758 3.997 -0.113 - 4TET H76 176 3.857 3.832 0.032 - 5CAP C89 177 3.818 3.459 0.708 - 5CAP O9 178 3.874 3.349 0.634 - 5CAP H77 179 3.838 3.558 0.665 - 5CAP H78 180 3.866 3.462 0.807 - 5CAP H79 181 3.710 3.452 0.719 - 6CAP C90 182 3.801 4.087 0.640 - 6CAP C91 183 3.831 3.972 0.540 - 6CAP C92 184 3.817 3.836 0.609 - 6CAP C93 185 3.968 3.997 0.487 - 6CAP O10 186 3.719 3.984 0.444 - 6CAP C94 187 3.722 3.902 0.333 - 6CAP O11 188 3.808 3.819 0.307 - 6CAP H80 189 3.695 4.085 0.665 - 6CAP H81 190 3.822 4.185 0.595 - 6CAP H82 191 3.863 4.077 0.729 - 6CAP H83 192 3.885 3.834 0.695 - 6CAP H84 193 3.843 3.753 0.544 - 6CAP H85 194 3.717 3.818 0.650 - 6CAP H86 195 3.981 4.093 0.435 - 6CAP H87 196 4.043 3.992 0.566 - 6CAP H88 197 4.008 3.917 0.423 - 4.32841 4.32841 4.32841 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 127800.0 - 197 - 1TET C1 1 3.820 2.886 0.691 - 1TET O1 2 3.696 2.904 0.695 - 1TET C2 3 3.879 2.826 0.572 - 1TET C3 4 3.806 2.751 0.482 - 1TET C4 5 3.874 2.691 0.373 - 1TET C5 6 4.015 2.716 0.346 - 1TET C6 7 4.081 2.659 0.229 - 1TET C7 8 4.159 2.737 0.143 - 1TET C8 9 4.240 2.675 0.045 - 1TET C9 10 4.244 2.541 0.017 - 1TET O2 11 4.327 2.497 -0.082 - 1TET C10 12 4.357 2.359 -0.087 - 1TET C11 13 4.160 2.464 0.101 - 1TET C12 14 4.082 2.521 0.207 - 1TET C13 15 4.145 2.888 0.143 - 1TET C14 16 4.256 2.980 0.136 - 1TET C15 17 4.229 3.119 0.129 - 1TET C16 18 4.094 3.167 0.124 - 1TET C17 19 3.987 3.081 0.142 - 1TET C18 20 4.014 2.942 0.147 - 1TET C19 21 3.839 3.126 0.144 - 1TET N1 22 3.811 3.211 0.032 - 1TET C20 23 3.805 3.208 0.260 - 1TET C21 24 4.084 2.788 0.443 - 1TET C22 25 4.021 2.838 0.556 - 1TET H1 26 3.702 2.724 0.500 - 1TET H2 27 3.827 2.624 0.303 - 1TET H3 28 4.298 2.738 -0.022 - 1TET H4 29 4.414 2.329 0.002 - 1TET H5 30 4.426 2.344 -0.171 - 1TET H6 31 4.276 2.288 -0.104 - 1TET H7 32 4.154 2.355 0.095 - 1TET H8 33 4.031 2.457 0.277 - 1TET H9 34 4.355 2.935 0.146 - 1TET H10 35 4.313 3.185 0.123 - 1TET H11 36 4.076 3.274 0.126 - 1TET H12 37 3.933 2.870 0.152 - 1TET H13 38 3.771 3.040 0.151 - 1TET H14 39 3.812 3.312 0.050 - 1TET H15 40 3.849 3.308 0.260 - 1TET H16 41 3.835 3.146 0.346 - 1TET H17 42 3.699 3.234 0.262 - 1TET H18 43 4.188 2.808 0.423 - 1TET H19 44 4.080 2.897 0.626 - 2TET C23 45 3.797 3.159 -0.094 - 2TET O3 46 3.780 3.036 -0.108 - 2TET C24 47 3.757 3.242 -0.206 - 2TET C25 48 3.818 3.373 -0.225 - 2TET C26 49 3.775 3.447 -0.336 - 2TET C27 50 3.676 3.398 -0.421 - 2TET C28 51 3.617 3.483 -0.531 - 2TET C29 52 3.686 3.565 -0.620 - 2TET C30 53 3.619 3.651 -0.713 - 2TET C31 54 3.484 3.655 -0.720 - 2TET O4 55 3.422 3.737 -0.812 - 2TET C32 56 3.279 3.760 -0.804 - 2TET C33 57 3.411 3.584 -0.615 - 2TET C34 58 3.475 3.501 -0.525 - 2TET C35 59 3.832 3.553 -0.639 - 2TET C36 60 3.885 3.427 -0.658 - 2TET C37 61 4.021 3.404 -0.677 - 2TET C38 62 4.107 3.514 -0.676 - 2TET C39 63 4.062 3.642 -0.663 - 2TET C40 64 3.924 3.663 -0.639 - 2TET C41 65 4.162 3.755 -0.662 - 2TET N2 66 4.170 3.813 -0.531 - 2TET C42 67 4.135 3.855 -0.769 - 2TET C43 68 3.623 3.274 -0.404 - 2TET C44 69 3.662 3.197 -0.300 - 2TET H20 70 3.885 3.421 -0.154 - 2TET H21 71 3.814 3.548 -0.344 - 2TET H22 72 3.676 3.711 -0.783 - 2TET H23 73 3.211 3.674 -0.813 - 2TET H24 74 3.250 3.839 -0.874 - 2TET H25 75 3.262 3.801 -0.704 - 2TET H26 76 3.303 3.594 -0.611 - 2TET H27 77 3.416 3.448 -0.452 - 2TET H28 78 3.817 3.342 -0.656 - 2TET H29 79 4.059 3.304 -0.690 - 2TET H30 80 4.211 3.497 -0.700 - 2TET H31 81 3.887 3.764 -0.628 - 2TET H32 82 4.254 3.700 -0.689 - 2TET H33 83 4.098 3.787 -0.463 - 2TET H34 84 4.031 3.884 -0.785 - 2TET H35 85 4.172 3.813 -0.863 - 2TET H36 86 4.193 3.947 -0.753 - 2TET H37 87 3.542 3.257 -0.475 - 2TET H38 88 3.615 3.100 -0.290 - 3TET C45 89 4.275 3.888 -0.479 - 3TET O5 90 4.373 3.891 -0.554 - 3TET C46 91 4.277 3.950 -0.348 - 3TET C47 92 4.177 3.927 -0.252 - 3TET C48 93 4.182 3.985 -0.124 - 3TET C49 94 4.301 4.048 -0.081 - 3TET C50 95 4.310 4.111 0.052 - 3TET C51 96 4.283 4.036 0.172 - 3TET C52 97 4.266 4.109 0.289 - 3TET C53 98 4.295 4.248 0.297 - 3TET O6 99 4.285 4.314 0.411 - 3TET C54 100 4.219 4.441 0.405 - 3TET C55 101 4.331 4.312 0.176 - 3TET C56 102 4.337 4.248 0.056 - 3TET C57 103 4.265 3.895 0.176 - 3TET C58 104 4.366 3.814 0.112 - 3TET C59 105 4.352 3.674 0.108 - 3TET C60 106 4.245 3.613 0.176 - 3TET C61 107 4.145 3.689 0.238 - 3TET C62 108 4.158 3.829 0.240 - 3TET C63 109 4.032 3.616 0.301 - 3TET N3 110 3.912 3.660 0.235 - 3TET C64 111 4.026 3.660 0.452 - 3TET C65 112 4.401 4.070 -0.176 - 3TET C66 113 4.389 4.024 -0.304 - 3TET H39 114 4.094 3.862 -0.281 - 3TET H40 115 4.103 3.971 -0.051 - 3TET H41 116 4.232 4.061 0.380 - 3TET H42 117 4.291 4.522 0.387 - 3TET H43 118 4.172 4.465 0.502 - 3TET H44 119 4.139 4.445 0.332 - 3TET H45 120 4.355 4.418 0.167 - 3TET H46 121 4.368 4.310 -0.027 - 3TET H47 122 4.458 3.858 0.074 - 3TET H48 123 4.426 3.619 0.053 - 3TET H49 124 4.244 3.505 0.178 - 3TET H50 125 4.075 3.878 0.290 - 3TET H51 126 4.037 3.507 0.297 - 3TET H52 127 3.888 3.758 0.247 - 3TET H53 128 3.975 3.755 0.465 - 3TET H54 129 4.128 3.672 0.489 - 3TET H55 130 3.974 3.577 0.503 - 3TET H56 131 4.489 4.130 -0.153 - 3TET H57 132 4.481 4.028 -0.361 - 4TET C67 133 3.870 3.607 0.115 - 4TET O7 134 3.898 3.493 0.080 - 4TET C68 135 3.802 3.691 0.016 - 4TET C69 136 3.703 3.637 -0.066 - 4TET C70 137 3.638 3.721 -0.163 - 4TET C71 138 3.668 3.859 -0.179 - 4TET C72 139 3.600 3.937 -0.279 - 4TET C73 140 3.559 4.074 -0.272 - 4TET C74 141 3.483 4.143 -0.375 - 4TET C75 142 3.464 4.076 -0.495 - 4TET O8 143 3.389 4.141 -0.589 - 4TET C76 144 3.385 4.089 -0.723 - 4TET C77 145 3.520 3.940 -0.509 - 4TET C78 146 3.582 3.873 -0.400 - 4TET C79 147 3.565 4.152 -0.146 - 4TET C80 148 3.621 4.277 -0.136 - 4TET C81 149 3.626 4.345 -0.022 - 4TET C82 150 3.578 4.290 0.095 - 4TET C83 151 3.518 4.161 0.091 - 4TET C84 152 3.514 4.097 -0.033 - 4TET C85 153 3.488 4.092 0.220 - 4TET N4 154 3.589 3.990 0.245 - 4TET C86 155 3.352 4.020 0.217 - 4TET C87 156 3.775 3.914 -0.096 - 4TET C88 157 3.836 3.832 0.000 - 4TET H58 158 3.683 3.531 -0.056 - 4TET H59 159 3.560 3.676 -0.223 - 4TET H60 160 3.441 4.241 -0.357 - 4TET H61 161 3.373 4.167 -0.800 - 4TET H62 162 3.301 4.019 -0.729 - 4TET H63 163 3.475 4.034 -0.750 - 4TET H64 164 3.503 3.883 -0.600 - 4TET H65 165 3.618 3.773 -0.420 - 4TET H66 166 3.666 4.317 -0.227 - 4TET H67 167 3.673 4.442 -0.019 - 4TET H68 168 3.595 4.350 0.184 - 4TET H69 169 3.474 3.996 -0.029 - 4TET H70 170 3.483 4.169 0.298 - 4TET H71 171 3.589 3.908 0.186 - 4TET H72 172 3.318 4.008 0.320 - 4TET H73 173 3.361 3.924 0.165 - 4TET H74 174 3.287 4.087 0.160 - 4TET H75 175 3.814 4.014 -0.106 - 4TET H76 176 3.905 3.872 0.074 - 5CAP C89 177 3.883 3.048 0.861 - 5CAP O9 178 3.905 2.921 0.791 - 5CAP H77 179 3.790 3.050 0.918 - 5CAP H78 180 3.890 3.131 0.791 - 5CAP H79 181 3.969 3.056 0.929 - 6CAP C90 182 3.788 4.289 0.543 - 6CAP C91 183 3.818 4.150 0.483 - 6CAP C92 184 3.816 4.046 0.597 - 6CAP C93 185 3.957 4.154 0.417 - 6CAP O10 186 3.710 4.123 0.390 - 6CAP C94 187 3.700 4.012 0.318 - 6CAP O11 188 3.789 3.926 0.311 - 6CAP H80 189 3.698 4.284 0.604 - 6CAP H81 190 3.781 4.362 0.462 - 6CAP H82 191 3.866 4.324 0.610 - 6CAP H83 192 3.714 4.027 0.629 - 6CAP H84 193 3.879 4.083 0.679 - 6CAP H85 194 3.861 3.953 0.558 - 6CAP H86 195 4.024 4.213 0.479 - 6CAP H87 196 3.999 4.053 0.403 - 6CAP H88 197 3.951 4.203 0.320 - 4.31546 4.31546 4.31546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128000.0 - 197 - 1TET C1 1 4.461 2.896 0.623 - 1TET O1 2 4.570 2.856 0.635 - 1TET C2 3 4.364 2.830 0.531 - 1TET C3 4 4.405 2.726 0.448 - 1TET C4 5 4.305 2.660 0.372 - 1TET C5 6 4.173 2.707 0.356 - 1TET C6 7 4.075 2.655 0.263 - 1TET C7 8 3.997 2.735 0.174 - 1TET C8 9 3.896 2.665 0.096 - 1TET C9 10 3.876 2.528 0.091 - 1TET O2 11 3.781 2.466 0.010 - 1TET C10 12 3.747 2.331 0.038 - 1TET C11 13 3.976 2.449 0.162 - 1TET C12 14 4.071 2.513 0.243 - 1TET C13 15 3.999 2.886 0.163 - 1TET C14 16 4.117 2.948 0.159 - 1TET C15 17 4.126 3.087 0.154 - 1TET C16 18 4.011 3.166 0.135 - 1TET C17 19 3.883 3.106 0.143 - 1TET C18 20 3.881 2.967 0.151 - 1TET C19 21 3.753 3.191 0.132 - 1TET N1 22 3.736 3.257 0.002 - 1TET C20 23 3.738 3.297 0.244 - 1TET C21 24 4.139 2.815 0.438 - 1TET C22 25 4.228 2.871 0.530 - 1TET H1 26 4.502 2.679 0.458 - 1TET H2 27 4.342 2.585 0.303 - 1TET H3 28 3.835 2.725 0.029 - 1TET H4 29 3.758 2.303 0.143 - 1TET H5 30 3.809 2.267 -0.025 - 1TET H6 31 3.645 2.306 0.012 - 1TET H7 32 3.981 2.342 0.151 - 1TET H8 33 4.133 2.447 0.304 - 1TET H9 34 4.214 2.897 0.164 - 1TET H10 35 4.222 3.137 0.158 - 1TET H11 36 4.017 3.273 0.122 - 1TET H12 37 3.784 2.917 0.148 - 1TET H13 38 3.668 3.124 0.149 - 1TET H14 39 3.783 3.347 -0.011 - 1TET H15 40 3.825 3.359 0.267 - 1TET H16 41 3.719 3.246 0.339 - 1TET H17 42 3.650 3.360 0.230 - 1TET H18 43 4.038 2.853 0.431 - 1TET H19 44 4.191 2.950 0.596 - 2TET C23 45 3.677 3.200 -0.110 - 2TET O3 46 3.625 3.090 -0.097 - 2TET C24 47 3.675 3.269 -0.245 - 2TET C25 48 3.612 3.220 -0.361 - 2TET C26 49 3.616 3.305 -0.470 - 2TET C27 50 3.677 3.429 -0.478 - 2TET C28 51 3.651 3.510 -0.602 - 2TET C29 52 3.752 3.586 -0.664 - 2TET C30 53 3.705 3.676 -0.766 - 2TET C31 54 3.574 3.680 -0.813 - 2TET O4 55 3.537 3.769 -0.919 - 2TET C32 56 3.628 3.790 -1.027 - 2TET C33 57 3.470 3.614 -0.747 - 2TET C34 58 3.516 3.525 -0.647 - 2TET C35 59 3.894 3.573 -0.629 - 2TET C36 60 3.952 3.448 -0.600 - 2TET C37 61 4.088 3.433 -0.574 - 2TET C38 62 4.176 3.543 -0.591 - 2TET C39 63 4.120 3.673 -0.620 - 2TET C40 64 3.981 3.682 -0.635 - 2TET C41 65 4.204 3.803 -0.625 - 2TET N2 66 4.200 3.858 -0.491 - 2TET C42 67 4.159 3.910 -0.724 - 2TET C43 68 3.741 3.477 -0.362 - 2TET C44 69 3.744 3.394 -0.250 - 2TET H20 70 3.562 3.124 -0.370 - 2TET H21 71 3.557 3.276 -0.557 - 2TET H22 72 3.779 3.731 -0.823 - 2TET H23 73 3.683 3.703 -1.063 - 2TET H24 74 3.698 3.861 -0.984 - 2TET H25 75 3.579 3.842 -1.109 - 2TET H26 76 3.366 3.619 -0.777 - 2TET H27 77 3.433 3.473 -0.601 - 2TET H28 78 3.888 3.361 -0.595 - 2TET H29 79 4.131 3.336 -0.558 - 2TET H30 80 4.283 3.524 -0.573 - 2TET H31 81 3.928 3.773 -0.663 - 2TET H32 82 4.308 3.778 -0.647 - 2TET H33 83 4.118 3.837 -0.436 - 2TET H34 84 4.070 3.964 -0.693 - 2TET H35 85 4.136 3.859 -0.818 - 2TET H36 86 4.239 3.983 -0.743 - 2TET H37 87 3.772 3.581 -0.362 - 2TET H38 88 3.806 3.435 -0.171 - 3TET C45 89 4.287 3.953 -0.445 - 3TET O5 90 4.380 3.992 -0.508 - 3TET C46 91 4.283 4.003 -0.298 - 3TET C47 92 4.383 4.095 -0.252 - 3TET C48 93 4.376 4.133 -0.117 - 3TET C49 94 4.283 4.088 -0.030 - 3TET C50 95 4.290 4.141 0.112 - 3TET C51 96 4.284 4.055 0.226 - 3TET C52 97 4.301 4.109 0.355 - 3TET C53 98 4.325 4.246 0.371 - 3TET O6 99 4.345 4.318 0.493 - 3TET C54 100 4.270 4.260 0.605 - 3TET C55 101 4.331 4.327 0.262 - 3TET C56 102 4.324 4.276 0.132 - 3TET C57 103 4.266 3.907 0.211 - 3TET C58 104 4.379 3.833 0.161 - 3TET C59 105 4.364 3.696 0.133 - 3TET C60 106 4.240 3.633 0.167 - 3TET C61 107 4.142 3.698 0.234 - 3TET C62 108 4.147 3.841 0.253 - 3TET C63 109 4.017 3.618 0.272 - 3TET N3 110 3.895 3.667 0.204 - 3TET C64 111 4.002 3.621 0.421 - 3TET C65 112 4.192 3.996 -0.074 - 3TET C66 113 4.191 3.956 -0.211 - 3TET H39 114 4.461 4.126 -0.320 - 3TET H40 115 4.453 4.197 -0.076 - 3TET H41 116 4.294 4.041 0.439 - 3TET H42 117 4.288 4.310 0.699 - 3TET H43 118 4.307 4.157 0.620 - 3TET H44 119 4.163 4.249 0.581 - 3TET H45 120 4.336 4.434 0.277 - 3TET H46 121 4.344 4.352 0.057 - 3TET H47 122 4.479 3.870 0.141 - 3TET H48 123 4.439 3.629 0.091 - 3TET H49 124 4.227 3.528 0.142 - 3TET H50 125 4.078 3.895 0.317 - 3TET H51 126 4.032 3.514 0.239 - 3TET H52 127 3.866 3.763 0.223 - 3TET H53 128 4.090 3.577 0.469 - 3TET H54 129 3.918 3.558 0.453 - 3TET H55 130 3.981 3.725 0.447 - 3TET H56 131 4.115 3.964 -0.006 - 3TET H57 132 4.111 3.886 -0.236 - 4TET C67 133 3.837 3.606 0.090 - 4TET O7 134 3.879 3.501 0.047 - 4TET C68 135 3.744 3.678 0.006 - 4TET C69 136 3.624 3.615 -0.036 - 4TET C70 137 3.539 3.679 -0.121 - 4TET C71 138 3.570 3.809 -0.164 - 4TET C72 139 3.485 3.871 -0.268 - 4TET C73 140 3.449 4.014 -0.274 - 4TET C74 141 3.385 4.067 -0.385 - 4TET C75 142 3.360 3.987 -0.494 - 4TET O8 143 3.295 4.047 -0.601 - 4TET C76 144 3.305 3.996 -0.738 - 4TET C77 145 3.395 3.851 -0.491 - 4TET C78 146 3.453 3.793 -0.376 - 4TET C79 147 3.471 4.100 -0.154 - 4TET C80 148 3.527 4.229 -0.169 - 4TET C81 149 3.539 4.315 -0.061 - 4TET C82 150 3.508 4.263 0.067 - 4TET C83 151 3.457 4.141 0.080 - 4TET C84 152 3.433 4.059 -0.028 - 4TET C85 153 3.432 4.091 0.220 - 4TET N4 154 3.532 3.986 0.243 - 4TET C86 155 3.293 4.034 0.236 - 4TET C87 156 3.686 3.875 -0.122 - 4TET C88 157 3.769 3.813 -0.026 - 4TET H58 158 3.608 3.511 -0.015 - 4TET H59 159 3.450 3.626 -0.154 - 4TET H60 160 3.350 4.170 -0.380 - 4TET H61 161 3.410 3.977 -0.764 - 4TET H62 162 3.265 4.072 -0.805 - 4TET H63 163 3.248 3.905 -0.758 - 4TET H64 164 3.370 3.784 -0.572 - 4TET H65 165 3.490 3.691 -0.386 - 4TET H66 166 3.557 4.261 -0.268 - 4TET H67 167 3.582 4.411 -0.080 - 4TET H68 168 3.535 4.320 0.156 - 4TET H69 169 3.397 3.957 -0.011 - 4TET H70 170 3.440 4.172 0.292 - 4TET H71 171 3.533 3.902 0.185 - 4TET H72 172 3.276 3.951 0.167 - 4TET H73 173 3.218 4.115 0.226 - 4TET H74 174 3.281 3.995 0.338 - 4TET H75 175 3.721 3.968 -0.163 - 4TET H76 176 3.863 3.859 0.001 - 5CAP C89 177 4.463 3.039 0.812 - 5CAP O9 178 4.411 3.006 0.682 - 5CAP H77 179 4.462 2.959 0.886 - 5CAP H78 180 4.412 3.128 0.850 - 5CAP H79 181 4.567 3.074 0.804 - 6CAP C90 182 3.918 4.172 0.330 - 6CAP C91 183 3.799 4.164 0.426 - 6CAP C92 184 3.769 4.304 0.480 - 6CAP C93 185 3.845 4.077 0.548 - 6CAP O10 186 3.674 4.123 0.363 - 6CAP C94 187 3.657 4.004 0.296 - 6CAP O11 188 3.746 3.919 0.284 - 6CAP H80 189 3.895 4.244 0.250 - 6CAP H81 190 3.945 4.075 0.285 - 6CAP H82 191 4.010 4.205 0.379 - 6CAP H83 192 3.759 4.372 0.395 - 6CAP H84 193 3.853 4.336 0.543 - 6CAP H85 194 3.677 4.310 0.539 - 6CAP H86 195 3.918 4.129 0.611 - 6CAP H87 196 3.763 4.055 0.617 - 6CAP H88 197 3.894 3.985 0.514 - 4.32402 4.32402 4.32402 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128200.0 - 197 - 1TET C1 1 4.359 2.768 0.730 - 1TET O1 2 4.466 2.718 0.756 - 1TET C2 3 4.294 2.736 0.599 - 1TET C3 4 4.350 2.634 0.518 - 1TET C4 5 4.282 2.595 0.406 - 1TET C5 6 4.158 2.648 0.365 - 1TET C6 7 4.085 2.598 0.251 - 1TET C7 8 4.015 2.681 0.166 - 1TET C8 9 3.935 2.630 0.067 - 1TET C9 10 3.917 2.492 0.046 - 1TET O2 11 3.834 2.454 -0.057 - 1TET C10 12 3.797 2.319 -0.058 - 1TET C11 13 3.994 2.415 0.135 - 1TET C12 14 4.073 2.458 0.237 - 1TET C13 15 4.038 2.828 0.164 - 1TET C14 16 4.166 2.879 0.160 - 1TET C15 17 4.192 3.016 0.151 - 1TET C16 18 4.078 3.107 0.155 - 1TET C17 19 3.946 3.057 0.147 - 1TET C18 20 3.933 2.914 0.156 - 1TET C19 21 3.826 3.146 0.149 - 1TET N1 22 3.819 3.215 0.019 - 1TET C20 23 3.835 3.252 0.266 - 1TET C21 24 4.100 2.745 0.451 - 1TET C22 25 4.165 2.798 0.563 - 1TET H1 26 4.444 2.586 0.546 - 1TET H2 27 4.328 2.517 0.345 - 1TET H3 28 3.881 2.700 0.004 - 1TET H4 29 3.884 2.253 -0.052 - 1TET H5 30 3.758 2.298 -0.158 - 1TET H6 31 3.729 2.292 0.023 - 1TET H7 32 3.990 2.307 0.123 - 1TET H8 33 4.117 2.382 0.301 - 1TET H9 34 4.245 2.803 0.150 - 1TET H10 35 4.289 3.063 0.141 - 1TET H11 36 4.102 3.212 0.154 - 1TET H12 37 3.832 2.876 0.146 - 1TET H13 38 3.739 3.081 0.161 - 1TET H14 39 3.850 3.312 0.012 - 1TET H15 40 3.745 3.313 0.265 - 1TET H16 41 3.920 3.320 0.260 - 1TET H17 42 3.836 3.196 0.360 - 1TET H18 43 4.006 2.789 0.420 - 1TET H19 44 4.119 2.875 0.623 - 2TET C23 45 3.769 3.164 -0.097 - 2TET O3 46 3.719 3.056 -0.084 - 2TET C24 47 3.745 3.239 -0.222 - 2TET C25 48 3.667 3.188 -0.332 - 2TET C26 49 3.645 3.262 -0.448 - 2TET C27 50 3.699 3.390 -0.460 - 2TET C28 51 3.662 3.482 -0.568 - 2TET C29 52 3.763 3.550 -0.640 - 2TET C30 53 3.719 3.634 -0.746 - 2TET C31 54 3.587 3.661 -0.775 - 2TET O4 55 3.564 3.755 -0.869 - 2TET C32 56 3.433 3.819 -0.885 - 2TET C33 57 3.490 3.606 -0.692 - 2TET C34 58 3.522 3.505 -0.597 - 2TET C35 59 3.908 3.528 -0.639 - 2TET C36 60 3.960 3.397 -0.632 - 2TET C37 61 4.095 3.369 -0.622 - 2TET C38 62 4.187 3.475 -0.616 - 2TET C39 63 4.138 3.608 -0.621 - 2TET C40 64 3.998 3.635 -0.634 - 2TET C41 65 4.239 3.719 -0.606 - 2TET N2 66 4.242 3.772 -0.465 - 2TET C42 67 4.218 3.835 -0.707 - 2TET C43 68 3.777 3.445 -0.356 - 2TET C44 69 3.798 3.369 -0.239 - 2TET H20 70 3.631 3.085 -0.329 - 2TET H21 71 3.581 3.220 -0.526 - 2TET H22 72 3.792 3.690 -0.802 - 2TET H23 73 3.365 3.758 -0.947 - 2TET H24 74 3.435 3.917 -0.932 - 2TET H25 75 3.386 3.832 -0.787 - 2TET H26 76 3.385 3.621 -0.710 - 2TET H27 77 3.443 3.443 -0.555 - 2TET H28 78 3.887 3.315 -0.632 - 2TET H29 79 4.145 3.276 -0.596 - 2TET H30 80 4.293 3.454 -0.605 - 2TET H31 81 3.965 3.738 -0.639 - 2TET H32 82 4.338 3.675 -0.630 - 2TET H33 83 4.153 3.790 -0.419 - 2TET H34 84 4.128 3.893 -0.685 - 2TET H35 85 4.217 3.786 -0.806 - 2TET H36 86 4.298 3.908 -0.697 - 2TET H37 87 3.826 3.541 -0.367 - 2TET H38 88 3.859 3.422 -0.166 - 3TET C45 89 4.343 3.849 -0.412 - 3TET O5 90 4.455 3.849 -0.463 - 3TET C46 91 4.321 3.934 -0.289 - 3TET C47 92 4.418 4.021 -0.244 - 3TET C48 93 4.410 4.083 -0.119 - 3TET C49 94 4.294 4.066 -0.044 - 3TET C50 95 4.275 4.124 0.088 - 3TET C51 96 4.256 4.043 0.207 - 3TET C52 97 4.234 4.109 0.328 - 3TET C53 98 4.238 4.252 0.342 - 3TET O6 99 4.219 4.312 0.466 - 3TET C54 100 4.169 4.450 0.471 - 3TET C55 101 4.258 4.322 0.222 - 3TET C56 102 4.274 4.260 0.100 - 3TET C57 103 4.250 3.895 0.204 - 3TET C58 104 4.361 3.816 0.164 - 3TET C59 105 4.358 3.674 0.180 - 3TET C60 106 4.236 3.616 0.221 - 3TET C61 107 4.125 3.692 0.244 - 3TET C62 108 4.132 3.835 0.235 - 3TET C63 109 3.986 3.632 0.270 - 3TET N3 110 3.898 3.704 0.175 - 3TET C64 111 3.938 3.665 0.410 - 3TET C65 112 4.191 3.985 -0.091 - 3TET C66 113 4.207 3.914 -0.205 - 3TET H39 114 4.509 4.047 -0.298 - 3TET H40 115 4.495 4.143 -0.086 - 3TET H41 116 4.219 4.055 0.421 - 3TET H42 117 4.238 4.517 0.419 - 3TET H43 118 4.172 4.471 0.578 - 3TET H44 119 4.071 4.450 0.423 - 3TET H45 120 4.257 4.430 0.226 - 3TET H46 121 4.284 4.323 0.012 - 3TET H47 122 4.454 3.857 0.127 - 3TET H48 123 4.446 3.619 0.153 - 3TET H49 124 4.227 3.507 0.224 - 3TET H50 125 4.049 3.901 0.256 - 3TET H51 126 3.990 3.524 0.249 - 3TET H52 127 3.894 3.804 0.189 - 3TET H53 128 4.008 3.626 0.484 - 3TET H54 129 3.848 3.609 0.435 - 3TET H55 130 3.924 3.774 0.414 - 3TET H56 131 4.105 3.961 -0.029 - 3TET H57 132 4.125 3.852 -0.242 - 4TET C67 133 3.853 3.661 0.057 - 4TET O7 134 3.869 3.538 0.036 - 4TET C68 135 3.775 3.746 -0.036 - 4TET C69 136 3.680 3.688 -0.121 - 4TET C70 137 3.605 3.763 -0.216 - 4TET C71 138 3.617 3.902 -0.222 - 4TET C72 139 3.548 3.975 -0.326 - 4TET C73 140 3.485 4.099 -0.301 - 4TET C74 141 3.423 4.165 -0.414 - 4TET C75 142 3.416 4.110 -0.538 - 4TET O8 143 3.347 4.160 -0.649 - 4TET C76 144 3.238 4.244 -0.617 - 4TET C77 145 3.485 3.985 -0.549 - 4TET C78 146 3.552 3.919 -0.449 - 4TET C79 147 3.472 4.164 -0.167 - 4TET C80 148 3.502 4.299 -0.150 - 4TET C81 149 3.496 4.365 -0.026 - 4TET C82 150 3.460 4.298 0.088 - 4TET C83 151 3.437 4.160 0.082 - 4TET C84 152 3.440 4.095 -0.051 - 4TET C85 153 3.418 4.086 0.211 - 4TET N4 154 3.533 4.005 0.238 - 4TET C86 155 3.281 4.013 0.210 - 4TET C87 156 3.703 3.963 -0.129 - 4TET C88 157 3.778 3.885 -0.039 - 4TET H58 158 3.665 3.580 -0.117 - 4TET H59 159 3.533 3.709 -0.276 - 4TET H60 160 3.377 4.259 -0.386 - 4TET H61 161 3.190 4.287 -0.706 - 4TET H62 162 3.268 4.331 -0.558 - 4TET H63 163 3.164 4.179 -0.570 - 4TET H64 164 3.490 3.943 -0.649 - 4TET H65 165 3.611 3.831 -0.473 - 4TET H66 166 3.521 4.360 -0.238 - 4TET H67 167 3.515 4.472 -0.027 - 4TET H68 168 3.457 4.349 0.185 - 4TET H69 169 3.428 3.988 -0.062 - 4TET H70 170 3.413 4.159 0.292 - 4TET H71 171 3.541 3.920 0.184 - 4TET H72 172 3.286 3.933 0.136 - 4TET H73 173 3.196 4.076 0.182 - 4TET H74 174 3.267 3.960 0.304 - 4TET H75 175 3.727 4.067 -0.145 - 4TET H76 176 3.837 3.947 0.026 - 5CAP C89 177 4.375 2.922 0.907 - 5CAP O9 178 4.302 2.865 0.798 - 5CAP H77 179 4.455 2.986 0.872 - 5CAP H78 180 4.416 2.842 0.970 - 5CAP H79 181 4.319 2.991 0.972 - 6CAP C90 182 3.888 4.237 0.280 - 6CAP C91 183 3.789 4.216 0.397 - 6CAP C92 184 3.752 4.352 0.452 - 6CAP C93 185 3.863 4.133 0.506 - 6CAP O10 186 3.663 4.156 0.352 - 6CAP C94 187 3.651 4.036 0.297 - 6CAP O11 188 3.731 3.948 0.302 - 6CAP H80 189 3.827 4.288 0.206 - 6CAP H81 190 3.933 4.146 0.238 - 6CAP H82 191 3.970 4.303 0.311 - 6CAP H83 192 3.680 4.401 0.385 - 6CAP H84 193 3.839 4.415 0.471 - 6CAP H85 194 3.705 4.333 0.549 - 6CAP H86 195 3.890 4.031 0.477 - 6CAP H87 196 3.960 4.178 0.530 - 6CAP H88 197 3.792 4.131 0.589 - 4.33349 4.33349 4.33349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128400.0 - 197 - 1TET C1 1 3.835 3.025 0.624 - 1TET O1 2 3.714 3.022 0.655 - 1TET C2 3 3.876 2.916 0.532 - 1TET C3 4 3.795 2.810 0.490 - 1TET C4 5 3.848 2.719 0.398 - 1TET C5 6 3.975 2.727 0.345 - 1TET C6 7 4.021 2.629 0.247 - 1TET C7 8 4.082 2.666 0.129 - 1TET C8 9 4.127 2.563 0.039 - 1TET C9 10 4.106 2.429 0.065 - 1TET O2 11 4.136 2.340 -0.035 - 1TET C10 12 4.140 2.199 -0.008 - 1TET C11 13 4.046 2.387 0.185 - 1TET C12 14 4.003 2.491 0.270 - 1TET C13 15 4.101 2.803 0.084 - 1TET C14 16 4.224 2.842 0.017 - 1TET C15 17 4.232 2.976 -0.028 - 1TET C16 18 4.124 3.070 -0.014 - 1TET C17 19 4.006 3.029 0.052 - 1TET C18 20 3.999 2.901 0.099 - 1TET C19 21 3.893 3.126 0.084 - 1TET N1 22 3.861 3.207 -0.031 - 1TET C20 23 3.925 3.219 0.198 - 1TET C21 24 4.054 2.825 0.395 - 1TET C22 25 4.005 2.921 0.486 - 1TET H1 26 3.695 2.815 0.530 - 1TET H2 27 3.781 2.639 0.368 - 1TET H3 28 4.170 2.594 -0.055 - 1TET H4 29 4.224 2.179 0.059 - 1TET H5 30 4.170 2.143 -0.098 - 1TET H6 31 4.049 2.154 0.032 - 1TET H7 32 4.020 2.285 0.207 - 1TET H8 33 3.956 2.461 0.364 - 1TET H9 34 4.303 2.772 -0.008 - 1TET H10 35 4.314 3.014 -0.088 - 1TET H11 36 4.139 3.169 -0.054 - 1TET H12 37 3.905 2.869 0.143 - 1TET H13 38 3.806 3.066 0.116 - 1TET H14 39 3.912 3.291 -0.055 - 1TET H15 40 3.843 3.288 0.222 - 1TET H16 41 4.012 3.281 0.177 - 1TET H17 42 3.943 3.166 0.293 - 1TET H18 43 4.154 2.841 0.356 - 1TET H19 44 4.067 3.005 0.516 - 2TET C23 45 3.751 3.192 -0.109 - 2TET O3 46 3.667 3.103 -0.092 - 2TET C24 47 3.735 3.270 -0.229 - 2TET C25 48 3.782 3.399 -0.242 - 2TET C26 49 3.755 3.480 -0.354 - 2TET C27 50 3.686 3.431 -0.463 - 2TET C28 51 3.652 3.511 -0.578 - 2TET C29 52 3.746 3.578 -0.653 - 2TET C30 53 3.699 3.651 -0.761 - 2TET C31 54 3.557 3.669 -0.787 - 2TET O4 55 3.503 3.754 -0.884 - 2TET C32 56 3.592 3.850 -0.948 - 2TET C33 57 3.467 3.602 -0.704 - 2TET C34 58 3.513 3.521 -0.607 - 2TET C35 59 3.892 3.558 -0.642 - 2TET C36 60 3.947 3.433 -0.607 - 2TET C37 61 4.086 3.421 -0.600 - 2TET C38 62 4.172 3.527 -0.611 - 2TET C39 63 4.122 3.650 -0.658 - 2TET C40 64 3.982 3.669 -0.673 - 2TET C41 65 4.215 3.761 -0.675 - 2TET N2 66 4.197 3.853 -0.561 - 2TET C42 67 4.185 3.821 -0.808 - 2TET C43 68 3.647 3.298 -0.458 - 2TET C44 69 3.668 3.221 -0.340 - 2TET H20 70 3.843 3.442 -0.163 - 2TET H21 71 3.791 3.582 -0.344 - 2TET H22 72 3.767 3.683 -0.839 - 2TET H23 73 3.652 3.802 -1.026 - 2TET H24 74 3.656 3.895 -0.871 - 2TET H25 75 3.541 3.933 -0.998 - 2TET H26 76 3.360 3.597 -0.717 - 2TET H27 77 3.444 3.461 -0.549 - 2TET H28 78 3.882 3.347 -0.604 - 2TET H29 79 4.123 3.321 -0.577 - 2TET H30 80 4.278 3.504 -0.607 - 2TET H31 81 3.947 3.768 -0.699 - 2TET H32 82 4.318 3.723 -0.675 - 2TET H33 83 4.147 3.814 -0.481 - 2TET H34 84 4.269 3.887 -0.833 - 2TET H35 85 4.094 3.881 -0.805 - 2TET H36 86 4.175 3.744 -0.883 - 2TET H37 87 3.588 3.252 -0.536 - 2TET H38 88 3.616 3.126 -0.332 - 3TET C45 89 4.300 3.942 -0.520 - 3TET O5 90 4.386 3.974 -0.604 - 3TET C46 91 4.294 4.006 -0.387 - 3TET C47 92 4.173 3.992 -0.304 - 3TET C48 93 4.166 4.062 -0.180 - 3TET C49 94 4.277 4.140 -0.141 - 3TET C50 95 4.281 4.197 -0.004 - 3TET C51 96 4.272 4.122 0.113 - 3TET C52 97 4.260 4.189 0.234 - 3TET C53 98 4.259 4.333 0.242 - 3TET O6 99 4.240 4.394 0.366 - 3TET C54 100 4.191 4.527 0.366 - 3TET C55 101 4.265 4.408 0.119 - 3TET C56 102 4.278 4.338 -0.002 - 3TET C57 103 4.287 3.971 0.117 - 3TET C58 104 4.379 3.902 0.034 - 3TET C59 105 4.380 3.762 0.044 - 3TET C60 106 4.306 3.693 0.132 - 3TET C61 107 4.216 3.755 0.216 - 3TET C62 108 4.205 3.897 0.201 - 3TET C63 109 4.116 3.671 0.300 - 3TET N3 110 3.985 3.697 0.254 - 3TET C64 111 4.136 3.699 0.452 - 3TET C65 112 4.389 4.148 -0.218 - 3TET C66 113 4.402 4.087 -0.342 - 3TET H39 114 4.085 3.943 -0.342 - 3TET H40 115 4.078 4.061 -0.117 - 3TET H41 116 4.254 4.137 0.329 - 3TET H42 117 4.265 4.599 0.329 - 3TET H43 118 4.156 4.557 0.464 - 3TET H44 119 4.109 4.535 0.294 - 3TET H45 120 4.263 4.517 0.114 - 3TET H46 121 4.279 4.400 -0.090 - 3TET H47 122 4.450 3.960 -0.023 - 3TET H48 123 4.449 3.708 -0.021 - 3TET H49 124 4.311 3.584 0.127 - 3TET H50 125 4.126 3.944 0.257 - 3TET H51 126 4.142 3.567 0.285 - 3TET H52 127 3.927 3.773 0.288 - 3TET H53 128 4.153 3.807 0.466 - 3TET H54 129 4.225 3.647 0.488 - 3TET H55 130 4.051 3.658 0.505 - 3TET H56 131 4.469 4.207 -0.174 - 3TET H57 132 4.488 4.104 -0.405 - 4TET C67 133 3.936 3.632 0.141 - 4TET O7 134 3.980 3.523 0.110 - 4TET C68 135 3.830 3.691 0.066 - 4TET C69 136 3.721 3.620 0.024 - 4TET C70 137 3.615 3.682 -0.046 - 4TET C71 138 3.623 3.815 -0.087 - 4TET C72 139 3.527 3.864 -0.191 - 4TET C73 140 3.457 3.986 -0.186 - 4TET C74 141 3.377 4.033 -0.292 - 4TET C75 142 3.366 3.955 -0.414 - 4TET O8 143 3.286 4.011 -0.513 - 4TET C76 144 3.264 3.930 -0.633 - 4TET C77 145 3.434 3.838 -0.416 - 4TET C78 146 3.511 3.789 -0.309 - 4TET C79 147 3.471 4.075 -0.071 - 4TET C80 148 3.499 4.212 -0.083 - 4TET C81 149 3.525 4.300 0.026 - 4TET C82 150 3.520 4.241 0.156 - 4TET C83 151 3.494 4.106 0.177 - 4TET C84 152 3.468 4.028 0.062 - 4TET C85 153 3.502 4.036 0.309 - 4TET N4 154 3.630 3.972 0.301 - 4TET C86 155 3.389 3.941 0.343 - 4TET C87 156 3.743 3.883 -0.061 - 4TET C88 157 3.836 3.826 0.029 - 4TET H58 158 3.709 3.514 0.043 - 4TET H59 159 3.529 3.623 -0.074 - 4TET H60 160 3.327 4.129 -0.297 - 4TET H61 161 3.200 3.979 -0.706 - 4TET H62 162 3.232 3.829 -0.605 - 4TET H63 163 3.360 3.916 -0.682 - 4TET H64 164 3.439 3.782 -0.509 - 4TET H65 165 3.562 3.698 -0.339 - 4TET H66 166 3.504 4.258 -0.181 - 4TET H67 167 3.552 4.403 0.008 - 4TET H68 168 3.554 4.309 0.234 - 4TET H69 169 3.453 3.923 0.081 - 4TET H70 170 3.496 4.109 0.390 - 4TET H71 171 3.666 3.947 0.209 - 4TET H72 172 3.370 3.869 0.262 - 4TET H73 173 3.294 3.992 0.362 - 4TET H74 174 3.412 3.884 0.434 - 4TET H75 175 3.759 3.985 -0.091 - 4TET H76 176 3.922 3.887 0.056 - 5CAP C89 177 3.890 3.190 0.781 - 5CAP O9 178 3.922 3.126 0.660 - 5CAP H77 179 3.968 3.255 0.819 - 5CAP H78 180 3.859 3.118 0.858 - 5CAP H79 181 3.805 3.257 0.764 - 6CAP C90 182 3.738 4.206 0.684 - 6CAP C91 183 3.807 4.112 0.590 - 6CAP C92 184 3.879 4.011 0.683 - 6CAP C93 185 3.900 4.200 0.499 - 6CAP O10 186 3.701 4.049 0.512 - 6CAP C94 187 3.729 3.982 0.396 - 6CAP O11 188 3.838 3.925 0.364 - 6CAP H80 189 3.667 4.153 0.747 - 6CAP H81 190 3.674 4.273 0.626 - 6CAP H82 191 3.811 4.265 0.739 - 6CAP H83 192 3.802 3.961 0.744 - 6CAP H84 193 3.949 4.064 0.749 - 6CAP H85 194 3.933 3.933 0.630 - 6CAP H86 195 3.960 4.130 0.441 - 6CAP H87 196 3.837 4.251 0.425 - 6CAP H88 197 3.963 4.268 0.556 - 4.32599 4.32599 4.32599 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128600.0 - 197 - 1TET C1 1 3.876 2.815 0.727 - 1TET O1 2 3.774 2.752 0.749 - 1TET C2 3 3.948 2.799 0.598 - 1TET C3 4 3.904 2.708 0.501 - 1TET C4 5 3.973 2.681 0.385 - 1TET C5 6 4.091 2.751 0.352 - 1TET C6 7 4.171 2.720 0.233 - 1TET C7 8 4.192 2.810 0.126 - 1TET C8 9 4.283 2.780 0.026 - 1TET C9 10 4.336 2.648 0.020 - 1TET O2 11 4.423 2.622 -0.086 - 1TET C10 12 4.450 2.480 -0.110 - 1TET C11 13 4.307 2.557 0.117 - 1TET C12 14 4.219 2.589 0.222 - 1TET C13 15 4.139 2.946 0.122 - 1TET C14 16 4.227 3.056 0.098 - 1TET C15 17 4.176 3.188 0.105 - 1TET C16 18 4.036 3.211 0.117 - 1TET C17 19 3.949 3.107 0.138 - 1TET C18 20 4.004 2.978 0.152 - 1TET C19 21 3.798 3.129 0.142 - 1TET N1 22 3.747 3.211 0.038 - 1TET C20 23 3.753 3.189 0.276 - 1TET C21 24 4.135 2.850 0.440 - 1TET C22 25 4.062 2.873 0.560 - 1TET H1 26 3.814 2.651 0.525 - 1TET H2 27 3.932 2.602 0.323 - 1TET H3 28 4.311 2.864 -0.037 - 1TET H4 29 4.512 2.443 -0.027 - 1TET H5 30 4.512 2.468 -0.200 - 1TET H6 31 4.355 2.428 -0.125 - 1TET H7 32 4.346 2.455 0.114 - 1TET H8 33 4.196 2.513 0.295 - 1TET H9 34 4.333 3.036 0.083 - 1TET H10 35 4.245 3.272 0.096 - 1TET H11 36 3.995 3.310 0.101 - 1TET H12 37 3.932 2.900 0.175 - 1TET H13 38 3.747 3.032 0.139 - 1TET H14 39 3.764 3.311 0.039 - 1TET H15 40 3.772 3.120 0.358 - 1TET H16 41 3.648 3.210 0.257 - 1TET H17 42 3.805 3.282 0.299 - 1TET H18 43 4.219 2.907 0.406 - 1TET H19 44 4.103 2.957 0.614 - 2TET C23 45 3.687 3.164 -0.083 - 2TET O3 46 3.649 3.046 -0.089 - 2TET C24 47 3.652 3.250 -0.201 - 2TET C25 48 3.697 3.385 -0.201 - 2TET C26 49 3.675 3.470 -0.309 - 2TET C27 50 3.606 3.429 -0.422 - 2TET C28 51 3.592 3.523 -0.534 - 2TET C29 52 3.691 3.564 -0.624 - 2TET C30 53 3.658 3.646 -0.738 - 2TET C31 54 3.526 3.681 -0.766 - 2TET O4 55 3.477 3.749 -0.881 - 2TET C32 56 3.570 3.796 -0.982 - 2TET C33 57 3.430 3.645 -0.677 - 2TET C34 58 3.462 3.560 -0.573 - 2TET C35 59 3.834 3.530 -0.608 - 2TET C36 60 3.868 3.395 -0.580 - 2TET C37 61 4.004 3.359 -0.581 - 2TET C38 62 4.102 3.454 -0.622 - 2TET C39 63 4.067 3.590 -0.641 - 2TET C40 64 3.930 3.631 -0.626 - 2TET C41 65 4.173 3.699 -0.661 - 2TET N2 66 4.188 3.764 -0.536 - 2TET C42 67 4.145 3.799 -0.771 - 2TET C43 68 3.560 3.294 -0.428 - 2TET C44 69 3.585 3.209 -0.318 - 2TET H20 70 3.758 3.418 -0.118 - 2TET H21 71 3.723 3.568 -0.301 - 2TET H22 72 3.733 3.687 -0.805 - 2TET H23 73 3.515 3.860 -1.052 - 2TET H24 74 3.614 3.712 -1.035 - 2TET H25 75 3.645 3.857 -0.931 - 2TET H26 76 3.326 3.676 -0.690 - 2TET H27 77 3.385 3.528 -0.504 - 2TET H28 78 3.788 3.324 -0.562 - 2TET H29 79 4.039 3.260 -0.554 - 2TET H30 80 4.206 3.424 -0.626 - 2TET H31 81 3.893 3.730 -0.651 - 2TET H32 82 4.269 3.654 -0.687 - 2TET H33 83 4.105 3.791 -0.483 - 2TET H34 84 4.215 3.883 -0.773 - 2TET H35 85 4.045 3.838 -0.748 - 2TET H36 86 4.143 3.751 -0.870 - 2TET H37 87 3.493 3.264 -0.509 - 2TET H38 88 3.547 3.108 -0.321 - 3TET C45 89 4.313 3.808 -0.487 - 3TET O5 90 4.419 3.779 -0.542 - 3TET C46 91 4.325 3.872 -0.357 - 3TET C47 92 4.206 3.875 -0.279 - 3TET C48 93 4.212 3.923 -0.149 - 3TET C49 94 4.328 3.980 -0.096 - 3TET C50 95 4.329 4.046 0.036 - 3TET C51 96 4.291 3.977 0.157 - 3TET C52 97 4.286 4.054 0.279 - 3TET C53 98 4.307 4.188 0.284 - 3TET O6 99 4.281 4.251 0.403 - 3TET C54 100 4.308 4.388 0.426 - 3TET C55 101 4.353 4.252 0.172 - 3TET C56 102 4.360 4.184 0.045 - 3TET C57 103 4.255 3.838 0.164 - 3TET C58 104 4.333 3.740 0.106 - 3TET C59 105 4.302 3.604 0.108 - 3TET C60 106 4.184 3.566 0.171 - 3TET C61 107 4.103 3.657 0.230 - 3TET C62 108 4.139 3.792 0.224 - 3TET C63 109 3.966 3.611 0.282 - 3TET N3 110 3.858 3.675 0.202 - 3TET C64 111 3.955 3.660 0.424 - 3TET C65 112 4.438 4.002 -0.182 - 3TET C66 113 4.435 3.942 -0.307 - 3TET H39 114 4.113 3.833 -0.314 - 3TET H40 115 4.116 3.918 -0.098 - 3TET H41 116 4.255 4.006 0.371 - 3TET H42 117 4.403 4.426 0.388 - 3TET H43 118 4.318 4.404 0.534 - 3TET H44 119 4.232 4.454 0.382 - 3TET H45 120 4.378 4.357 0.179 - 3TET H46 121 4.390 4.238 -0.043 - 3TET H47 122 4.432 3.761 0.069 - 3TET H48 123 4.362 3.527 0.063 - 3TET H49 124 4.148 3.464 0.162 - 3TET H50 125 4.078 3.863 0.280 - 3TET H51 126 3.955 3.502 0.283 - 3TET H52 127 3.848 3.776 0.216 - 3TET H53 128 3.876 3.607 0.476 - 3TET H54 129 3.944 3.767 0.435 - 3TET H55 130 4.048 3.637 0.477 - 3TET H56 131 4.522 4.049 -0.132 - 3TET H57 132 4.520 3.945 -0.374 - 4TET C67 133 3.774 3.617 0.114 - 4TET O7 134 3.762 3.493 0.103 - 4TET C68 135 3.705 3.708 0.018 - 4TET C69 136 3.592 3.663 -0.051 - 4TET C70 137 3.533 3.751 -0.140 - 4TET C71 138 3.573 3.879 -0.170 - 4TET C72 139 3.504 3.959 -0.273 - 4TET C73 140 3.474 4.093 -0.262 - 4TET C74 141 3.406 4.158 -0.368 - 4TET C75 142 3.375 4.090 -0.488 - 4TET O8 143 3.327 4.159 -0.595 - 4TET C76 144 3.277 4.089 -0.709 - 4TET C77 145 3.411 3.953 -0.498 - 4TET C78 146 3.471 3.887 -0.392 - 4TET C79 147 3.510 4.176 -0.151 - 4TET C80 148 3.573 4.301 -0.170 - 4TET C81 149 3.618 4.373 -0.061 - 4TET C82 150 3.612 4.324 0.068 - 4TET C83 151 3.540 4.207 0.095 - 4TET C84 152 3.495 4.132 -0.016 - 4TET C85 153 3.528 4.156 0.235 - 4TET N4 154 3.620 4.042 0.245 - 4TET C86 155 3.390 4.118 0.277 - 4TET C87 156 3.702 3.913 -0.117 - 4TET C88 157 3.763 3.830 -0.020 - 4TET H58 158 3.549 3.563 -0.040 - 4TET H59 159 3.446 3.718 -0.196 - 4TET H60 160 3.383 4.265 -0.362 - 4TET H61 161 3.205 4.011 -0.682 - 4TET H62 162 3.361 4.039 -0.758 - 4TET H63 163 3.230 4.153 -0.784 - 4TET H64 164 3.389 3.896 -0.588 - 4TET H65 165 3.507 3.786 -0.404 - 4TET H66 166 3.592 4.340 -0.270 - 4TET H67 167 3.680 4.459 -0.087 - 4TET H68 168 3.660 4.386 0.143 - 4TET H69 169 3.448 4.036 -0.003 - 4TET H70 170 3.555 4.235 0.304 - 4TET H71 171 3.631 3.989 0.159 - 4TET H72 172 3.387 4.093 0.383 - 4TET H73 173 3.360 4.031 0.218 - 4TET H74 174 3.314 4.194 0.256 - 4TET H75 175 3.749 4.007 -0.145 - 4TET H76 176 3.859 3.864 0.019 - 5CAP C89 177 3.876 2.917 0.940 - 5CAP O9 178 3.928 2.911 0.808 - 5CAP H77 179 3.877 2.821 0.993 - 5CAP H78 180 3.772 2.952 0.931 - 5CAP H79 181 3.930 2.987 1.004 - 6CAP C90 182 3.803 4.256 0.612 - 6CAP C91 183 3.844 4.144 0.519 - 6CAP C92 184 3.860 4.018 0.601 - 6CAP C93 185 3.978 4.178 0.449 - 6CAP O10 186 3.739 4.136 0.414 - 6CAP C94 187 3.731 4.043 0.320 - 6CAP O11 188 3.810 3.945 0.305 - 6CAP H80 189 3.781 4.349 0.559 - 6CAP H81 190 3.885 4.279 0.681 - 6CAP H82 191 3.712 4.241 0.669 - 6CAP H83 192 3.764 3.972 0.619 - 6CAP H84 193 3.902 4.051 0.697 - 6CAP H85 194 3.933 3.954 0.552 - 6CAP H86 195 4.023 4.092 0.398 - 6CAP H87 196 3.957 4.261 0.380 - 6CAP H88 197 4.052 4.211 0.522 - 4.33006 4.33006 4.33006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 129000.0 - 197 - 1TET C1 1 4.469 2.960 -0.132 - 1TET O1 2 4.555 2.875 -0.116 - 1TET C2 3 4.389 2.999 -0.012 - 1TET C3 4 4.265 3.058 -0.025 - 1TET C4 5 4.188 3.089 0.089 - 1TET C5 6 4.232 3.057 0.221 - 1TET C6 7 4.149 3.087 0.339 - 1TET C7 8 4.006 3.083 0.342 - 1TET C8 9 3.941 3.124 0.454 - 1TET C9 10 4.007 3.175 0.565 - 1TET O2 11 3.925 3.216 0.671 - 1TET C10 12 3.972 3.291 0.786 - 1TET C11 13 4.143 3.175 0.569 - 1TET C12 14 4.207 3.142 0.451 - 1TET C13 15 3.930 3.025 0.227 - 1TET C14 16 3.957 2.891 0.185 - 1TET C15 17 3.868 2.825 0.096 - 1TET C16 18 3.756 2.896 0.047 - 1TET C17 19 3.732 3.035 0.091 - 1TET C18 20 3.824 3.101 0.177 - 1TET C19 21 3.604 3.102 0.043 - 1TET N1 22 3.628 3.188 -0.067 - 1TET C20 23 3.537 3.188 0.153 - 1TET C21 24 4.352 2.983 0.233 - 1TET C22 25 4.430 2.958 0.119 - 1TET H1 26 4.239 3.080 -0.128 - 1TET H2 27 4.097 3.148 0.077 - 1TET H3 28 3.834 3.114 0.442 - 1TET H4 29 4.079 3.305 0.796 - 1TET H5 30 3.923 3.259 0.878 - 1TET H6 31 3.943 3.396 0.773 - 1TET H7 32 4.201 3.220 0.650 - 1TET H8 33 4.313 3.161 0.462 - 1TET H9 34 4.038 2.829 0.223 - 1TET H10 35 3.877 2.726 0.055 - 1TET H11 36 3.679 2.854 -0.016 - 1TET H12 37 3.816 3.204 0.210 - 1TET H13 38 3.535 3.020 0.015 - 1TET H14 39 3.692 3.266 -0.055 - 1TET H15 40 3.603 3.267 0.191 - 1TET H16 41 3.512 3.130 0.241 - 1TET H17 42 3.451 3.236 0.105 - 1TET H18 43 4.392 2.969 0.333 - 1TET H19 44 4.525 2.906 0.128 - 2TET C23 45 3.555 3.177 -0.184 - 2TET O3 46 3.493 3.070 -0.206 - 2TET C24 47 3.580 3.272 -0.291 - 2TET C25 48 3.632 3.403 -0.264 - 2TET C26 49 3.656 3.493 -0.363 - 2TET C27 50 3.615 3.457 -0.498 - 2TET C28 51 3.634 3.540 -0.623 - 2TET C29 52 3.764 3.580 -0.675 - 2TET C30 53 3.763 3.666 -0.790 - 2TET C31 54 3.642 3.708 -0.854 - 2TET O4 55 3.650 3.777 -0.971 - 2TET C32 56 3.540 3.860 -1.006 - 2TET C33 57 3.522 3.674 -0.799 - 2TET C34 58 3.516 3.587 -0.682 - 2TET C35 59 3.888 3.528 -0.618 - 2TET C36 60 3.907 3.399 -0.589 - 2TET C37 61 4.033 3.349 -0.544 - 2TET C38 62 4.141 3.435 -0.533 - 2TET C39 63 4.133 3.571 -0.570 - 2TET C40 64 4.002 3.614 -0.611 - 2TET C41 65 4.253 3.656 -0.568 - 2TET N2 66 4.261 3.713 -0.433 - 2TET C42 67 4.253 3.768 -0.680 - 2TET C43 68 3.556 3.336 -0.512 - 2TET C44 69 3.533 3.241 -0.414 - 2TET H20 70 3.664 3.435 -0.165 - 2TET H21 71 3.704 3.589 -0.346 - 2TET H22 72 3.854 3.696 -0.842 - 2TET H23 73 3.466 3.804 -1.065 - 2TET H24 74 3.579 3.948 -1.059 - 2TET H25 75 3.484 3.901 -0.921 - 2TET H26 76 3.429 3.702 -0.848 - 2TET H27 77 3.421 3.560 -0.635 - 2TET H28 78 3.827 3.325 -0.587 - 2TET H29 79 4.040 3.243 -0.522 - 2TET H30 80 4.238 3.394 -0.506 - 2TET H31 81 3.990 3.718 -0.643 - 2TET H32 82 4.340 3.596 -0.595 - 2TET H33 83 4.178 3.702 -0.375 - 2TET H34 84 4.216 3.730 -0.776 - 2TET H35 85 4.356 3.803 -0.697 - 2TET H36 86 4.198 3.857 -0.647 - 2TET H37 87 3.515 3.310 -0.609 - 2TET H38 88 3.493 3.144 -0.442 - 3TET C45 89 4.378 3.763 -0.380 - 3TET O5 90 4.476 3.756 -0.446 - 3TET C46 91 4.377 3.808 -0.241 - 3TET C47 92 4.261 3.814 -0.165 - 3TET C48 93 4.270 3.869 -0.033 - 3TET C49 94 4.392 3.902 0.023 - 3TET C50 95 4.389 3.939 0.169 - 3TET C51 96 4.333 3.857 0.273 - 3TET C52 97 4.330 3.907 0.409 - 3TET C53 98 4.378 4.035 0.436 - 3TET O6 99 4.384 4.092 0.560 - 3TET C54 100 4.345 4.015 0.677 - 3TET C55 101 4.433 4.110 0.328 - 3TET C56 102 4.446 4.060 0.200 - 3TET C57 103 4.278 3.719 0.247 - 3TET C58 104 4.357 3.615 0.191 - 3TET C59 105 4.303 3.486 0.174 - 3TET C60 106 4.175 3.454 0.225 - 3TET C61 107 4.098 3.558 0.278 - 3TET C62 108 4.150 3.689 0.292 - 3TET C63 109 3.959 3.523 0.327 - 3TET N3 110 3.859 3.585 0.237 - 3TET C64 111 3.941 3.566 0.470 - 3TET C65 112 4.508 3.884 -0.047 - 3TET C66 113 4.498 3.846 -0.182 - 3TET H39 114 4.164 3.783 -0.201 - 3TET H40 115 4.178 3.872 0.025 - 3TET H41 116 4.291 3.844 0.487 - 3TET H42 117 4.407 3.928 0.697 - 3TET H43 118 4.241 3.983 0.662 - 3TET H44 119 4.348 4.077 0.767 - 3TET H45 120 4.469 4.213 0.336 - 3TET H46 121 4.487 4.128 0.125 - 3TET H47 122 4.456 3.643 0.155 - 3TET H48 123 4.360 3.411 0.120 - 3TET H49 124 4.134 3.353 0.229 - 3TET H50 125 4.088 3.761 0.343 - 3TET H51 126 3.947 3.415 0.322 - 3TET H52 127 3.836 3.684 0.249 - 3TET H53 128 3.984 3.488 0.534 - 3TET H54 129 3.835 3.565 0.498 - 3TET H55 130 3.980 3.664 0.498 - 3TET H56 131 4.602 3.888 0.006 - 3TET H57 132 4.594 3.828 -0.228 - 4TET C67 133 3.797 3.536 0.124 - 4TET O7 134 3.809 3.418 0.094 - 4TET C68 135 3.695 3.621 0.058 - 4TET C69 136 3.563 3.572 0.034 - 4TET C70 137 3.471 3.650 -0.036 - 4TET C71 138 3.502 3.780 -0.082 - 4TET C72 139 3.404 3.859 -0.154 - 4TET C73 140 3.373 3.996 -0.137 - 4TET C74 141 3.270 4.059 -0.221 - 4TET C75 142 3.220 3.987 -0.327 - 4TET O8 143 3.129 4.047 -0.410 - 4TET C76 144 3.028 3.966 -0.472 - 4TET C77 145 3.261 3.854 -0.346 - 4TET C78 146 3.354 3.792 -0.265 - 4TET C79 147 3.430 4.081 -0.033 - 4TET C80 148 3.470 4.215 -0.061 - 4TET C81 149 3.521 4.300 0.034 - 4TET C82 150 3.541 4.249 0.162 - 4TET C83 151 3.511 4.114 0.198 - 4TET C84 152 3.450 4.035 0.100 - 4TET C85 153 3.541 4.060 0.334 - 4TET N4 154 3.640 3.954 0.326 - 4TET C86 155 3.414 4.003 0.402 - 4TET C87 156 3.630 3.829 -0.053 - 4TET C88 157 3.723 3.750 0.014 - 4TET H58 158 3.534 3.475 0.072 - 4TET H59 159 3.369 3.615 -0.053 - 4TET H60 160 3.243 4.162 -0.208 - 4TET H61 161 3.003 3.874 -0.416 - 4TET H62 162 3.057 3.929 -0.570 - 4TET H63 163 2.940 4.029 -0.482 - 4TET H64 164 3.232 3.801 -0.436 - 4TET H65 165 3.390 3.694 -0.291 - 4TET H66 166 3.453 4.259 -0.158 - 4TET H67 167 3.550 4.400 0.002 - 4TET H68 168 3.585 4.313 0.237 - 4TET H69 169 3.415 3.934 0.121 - 4TET H70 170 3.580 4.141 0.399 - 4TET H71 171 3.618 3.855 0.317 - 4TET H72 172 3.343 4.085 0.413 - 4TET H73 173 3.436 3.960 0.501 - 4TET H74 174 3.376 3.927 0.333 - 4TET H75 175 3.653 3.928 -0.092 - 4TET H76 176 3.826 3.780 0.030 - 5CAP C89 177 4.530 2.999 -0.357 - 5CAP O9 178 4.440 3.024 -0.251 - 5CAP H77 179 4.563 2.894 -0.372 - 5CAP H78 180 4.621 3.052 -0.331 - 5CAP H79 181 4.491 3.044 -0.448 - 6CAP C90 182 4.057 4.074 0.303 - 6CAP C91 183 3.920 4.142 0.268 - 6CAP C92 184 3.889 4.108 0.118 - 6CAP C93 185 3.930 4.294 0.287 - 6CAP O10 186 3.821 4.092 0.365 - 6CAP C94 187 3.772 3.972 0.344 - 6CAP O11 188 3.844 3.867 0.342 - 6CAP H80 189 4.058 3.976 0.254 - 6CAP H81 190 4.067 4.063 0.412 - 6CAP H82 191 4.139 4.133 0.263 - 6CAP H83 192 3.971 4.149 0.061 - 6CAP H84 193 3.793 4.146 0.082 - 6CAP H85 194 3.899 4.000 0.105 - 6CAP H86 195 4.015 4.330 0.228 - 6CAP H87 196 3.843 4.343 0.243 - 6CAP H88 197 3.943 4.317 0.392 - 4.32401 4.32401 4.32401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 129600.0 - 197 - 1TET C1 1 4.379 3.051 0.727 - 1TET O1 2 4.484 3.014 0.775 - 1TET C2 3 4.324 2.972 0.616 - 1TET C3 4 4.395 2.864 0.553 - 1TET C4 5 4.344 2.793 0.448 - 1TET C5 6 4.220 2.817 0.393 - 1TET C6 7 4.166 2.732 0.282 - 1TET C7 8 4.085 2.774 0.173 - 1TET C8 9 4.047 2.689 0.067 - 1TET C9 10 4.078 2.555 0.068 - 1TET O2 11 4.042 2.488 -0.040 - 1TET C10 12 3.952 2.381 -0.022 - 1TET C11 13 4.164 2.507 0.177 - 1TET C12 14 4.206 2.592 0.280 - 1TET C13 15 4.041 2.914 0.153 - 1TET C14 16 4.135 3.019 0.157 - 1TET C15 17 4.090 3.151 0.135 - 1TET C16 18 3.959 3.176 0.116 - 1TET C17 19 3.861 3.074 0.111 - 1TET C18 20 3.907 2.947 0.125 - 1TET C19 21 3.719 3.108 0.082 - 1TET N1 22 3.724 3.188 -0.035 - 1TET C20 23 3.659 3.191 0.187 - 1TET C21 24 4.147 2.917 0.460 - 1TET C22 25 4.197 2.997 0.568 - 1TET H1 26 4.493 2.841 0.594 - 1TET H2 27 4.412 2.720 0.405 - 1TET H3 28 3.985 2.723 -0.014 - 1TET H4 29 3.862 2.419 0.026 - 1TET H5 30 3.999 2.305 0.040 - 1TET H6 31 3.925 2.343 -0.122 - 1TET H7 32 4.197 2.403 0.180 - 1TET H8 33 4.267 2.548 0.358 - 1TET H9 34 4.242 3.000 0.165 - 1TET H10 35 4.163 3.231 0.125 - 1TET H11 36 3.924 3.275 0.088 - 1TET H12 37 3.827 2.876 0.109 - 1TET H13 38 3.655 3.020 0.077 - 1TET H14 39 3.715 3.288 -0.020 - 1TET H15 40 3.559 3.218 0.153 - 1TET H16 41 3.721 3.281 0.202 - 1TET H17 42 3.648 3.133 0.279 - 1TET H18 43 4.044 2.936 0.429 - 1TET H19 44 4.142 3.080 0.611 - 2TET C23 45 3.690 3.139 -0.163 - 2TET O3 46 3.659 3.024 -0.174 - 2TET C24 47 3.690 3.221 -0.283 - 2TET C25 48 3.631 3.176 -0.406 - 2TET C26 49 3.625 3.255 -0.521 - 2TET C27 50 3.674 3.384 -0.517 - 2TET C28 51 3.659 3.477 -0.634 - 2TET C29 52 3.764 3.550 -0.693 - 2TET C30 53 3.736 3.648 -0.793 - 2TET C31 54 3.606 3.677 -0.831 - 2TET O4 55 3.593 3.785 -0.914 - 2TET C32 56 3.462 3.832 -0.944 - 2TET C33 57 3.500 3.600 -0.779 - 2TET C34 58 3.531 3.501 -0.680 - 2TET C35 59 3.906 3.532 -0.664 - 2TET C36 60 3.954 3.397 -0.639 - 2TET C37 61 4.091 3.377 -0.615 - 2TET C38 62 4.185 3.484 -0.601 - 2TET C39 63 4.140 3.616 -0.619 - 2TET C40 64 4.000 3.638 -0.645 - 2TET C41 65 4.241 3.725 -0.606 - 2TET N2 66 4.234 3.776 -0.469 - 2TET C42 67 4.218 3.837 -0.706 - 2TET C43 68 3.723 3.430 -0.394 - 2TET C44 69 3.747 3.348 -0.282 - 2TET H20 70 3.579 3.081 -0.407 - 2TET H21 71 3.581 3.217 -0.612 - 2TET H22 72 3.819 3.707 -0.830 - 2TET H23 73 3.401 3.754 -0.993 - 2TET H24 74 3.462 3.920 -1.008 - 2TET H25 75 3.417 3.849 -0.845 - 2TET H26 76 3.396 3.616 -0.808 - 2TET H27 77 3.447 3.452 -0.633 - 2TET H28 78 3.888 3.312 -0.652 - 2TET H29 79 4.134 3.278 -0.614 - 2TET H30 80 4.289 3.472 -0.574 - 2TET H31 81 3.960 3.738 -0.640 - 2TET H32 82 4.341 3.680 -0.622 - 2TET H33 83 4.145 3.818 -0.444 - 2TET H34 84 4.202 3.798 -0.806 - 2TET H35 85 4.309 3.898 -0.707 - 2TET H36 86 4.138 3.908 -0.683 - 2TET H37 87 3.759 3.533 -0.393 - 2TET H38 88 3.798 3.391 -0.196 - 3TET C45 89 4.338 3.806 -0.391 - 3TET O5 90 4.453 3.780 -0.423 - 3TET C46 91 4.319 3.893 -0.271 - 3TET C47 92 4.429 3.953 -0.205 - 3TET C48 93 4.414 4.018 -0.084 - 3TET C49 94 4.296 4.001 -0.005 - 3TET C50 95 4.288 4.050 0.136 - 3TET C51 96 4.247 3.967 0.249 - 3TET C52 97 4.233 4.023 0.379 - 3TET C53 98 4.260 4.159 0.393 - 3TET O6 99 4.237 4.228 0.508 - 3TET C54 100 4.280 4.161 0.627 - 3TET C55 101 4.288 4.245 0.286 - 3TET C56 102 4.309 4.188 0.158 - 3TET C57 103 4.221 3.820 0.235 - 3TET C58 104 4.327 3.749 0.184 - 3TET C59 105 4.312 3.615 0.154 - 3TET C60 106 4.180 3.558 0.169 - 3TET C61 107 4.071 3.633 0.225 - 3TET C62 108 4.099 3.764 0.264 - 3TET C63 109 3.936 3.573 0.237 - 3TET N3 110 3.848 3.646 0.154 - 3TET C64 111 3.885 3.578 0.384 - 3TET C65 112 4.188 3.942 -0.072 - 3TET C66 113 4.198 3.895 -0.202 - 3TET H39 114 4.531 3.951 -0.246 - 3TET H40 115 4.501 4.074 -0.048 - 3TET H41 116 4.204 3.965 0.467 - 3TET H42 117 4.389 4.148 0.626 - 3TET H43 118 4.226 4.067 0.635 - 3TET H44 119 4.262 4.219 0.718 - 3TET H45 120 4.285 4.352 0.293 - 3TET H46 121 4.338 4.258 0.081 - 3TET H47 122 4.420 3.799 0.160 - 3TET H48 123 4.393 3.553 0.118 - 3TET H49 124 4.169 3.455 0.135 - 3TET H50 125 4.018 3.828 0.299 - 3TET H51 126 3.941 3.468 0.210 - 3TET H52 127 3.863 3.746 0.139 - 3TET H53 128 3.827 3.669 0.398 - 3TET H54 129 3.966 3.581 0.456 - 3TET H55 130 3.828 3.489 0.413 - 3TET H56 131 4.090 3.931 -0.028 - 3TET H57 132 4.104 3.861 -0.244 - 4TET C67 133 3.777 3.590 0.052 - 4TET O7 134 3.750 3.475 0.051 - 4TET C68 135 3.698 3.685 -0.030 - 4TET C69 136 3.573 3.648 -0.086 - 4TET C70 137 3.501 3.737 -0.170 - 4TET C71 138 3.554 3.856 -0.206 - 4TET C72 139 3.481 3.945 -0.307 - 4TET C73 140 3.458 4.085 -0.292 - 4TET C74 141 3.391 4.158 -0.396 - 4TET C75 142 3.334 4.097 -0.508 - 4TET O8 143 3.256 4.161 -0.599 - 4TET C76 144 3.217 4.297 -0.571 - 4TET C77 145 3.361 3.966 -0.527 - 4TET C78 146 3.430 3.888 -0.425 - 4TET C79 147 3.490 4.150 -0.164 - 4TET C80 148 3.568 4.268 -0.159 - 4TET C81 149 3.598 4.330 -0.040 - 4TET C82 150 3.560 4.267 0.079 - 4TET C83 151 3.483 4.149 0.073 - 4TET C84 152 3.441 4.098 -0.041 - 4TET C85 153 3.459 4.073 0.206 - 4TET N4 154 3.572 3.980 0.215 - 4TET C86 155 3.328 4.002 0.230 - 4TET C87 156 3.671 3.898 -0.142 - 4TET C88 157 3.747 3.821 -0.048 - 4TET H58 158 3.541 3.545 -0.077 - 4TET H59 159 3.406 3.705 -0.213 - 4TET H60 160 3.375 4.264 -0.386 - 4TET H61 161 3.136 4.297 -0.498 - 4TET H62 162 3.184 4.336 -0.668 - 4TET H63 163 3.298 4.365 -0.544 - 4TET H64 164 3.325 3.920 -0.620 - 4TET H65 165 3.440 3.781 -0.443 - 4TET H66 166 3.603 4.315 -0.251 - 4TET H67 167 3.641 4.428 -0.051 - 4TET H68 168 3.594 4.312 0.172 - 4TET H69 169 3.393 4.001 -0.038 - 4TET H70 170 3.462 4.140 0.292 - 4TET H71 171 3.594 3.926 0.132 - 4TET H72 172 3.319 3.905 0.180 - 4TET H73 173 3.244 4.067 0.204 - 4TET H74 174 3.320 3.983 0.337 - 4TET H75 175 3.704 4.001 -0.154 - 4TET H76 176 3.841 3.852 -0.003 - 5CAP C89 177 4.377 3.239 0.868 - 5CAP O9 178 4.304 3.154 0.774 - 5CAP H77 179 4.470 3.278 0.826 - 5CAP H78 180 4.402 3.184 0.959 - 5CAP H79 181 4.311 3.320 0.901 - 6CAP C90 182 3.916 4.199 0.295 - 6CAP C91 183 3.827 4.141 0.412 - 6CAP C92 184 3.791 4.261 0.506 - 6CAP C93 185 3.911 4.045 0.496 - 6CAP O10 186 3.703 4.090 0.368 - 6CAP C94 187 3.690 4.002 0.272 - 6CAP O11 188 3.776 3.927 0.229 - 6CAP H80 189 3.989 4.268 0.339 - 6CAP H81 190 3.860 4.250 0.216 - 6CAP H82 191 3.973 4.117 0.252 - 6CAP H83 192 3.728 4.334 0.454 - 6CAP H84 193 3.881 4.314 0.538 - 6CAP H85 194 3.732 4.221 0.589 - 6CAP H86 195 3.937 3.954 0.442 - 6CAP H87 196 4.001 4.099 0.527 - 6CAP H88 197 3.862 4.009 0.587 - 4.31622 4.31622 4.31622 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130000.0 - 197 - 1TET C1 1 4.417 3.021 0.676 - 1TET O1 2 4.533 3.007 0.694 - 1TET C2 3 4.353 2.946 0.568 - 1TET C3 4 4.432 2.870 0.478 - 1TET C4 5 4.378 2.793 0.375 - 1TET C5 6 4.236 2.801 0.356 - 1TET C6 7 4.170 2.714 0.258 - 1TET C7 8 4.064 2.755 0.160 - 1TET C8 9 4.012 2.666 0.074 - 1TET C9 10 4.051 2.529 0.083 - 1TET O2 11 4.002 2.433 -0.000 - 1TET C10 12 3.961 2.471 -0.136 - 1TET C11 13 4.134 2.488 0.180 - 1TET C12 14 4.197 2.579 0.263 - 1TET C13 15 4.032 2.899 0.150 - 1TET C14 16 4.138 2.994 0.138 - 1TET C15 17 4.103 3.128 0.113 - 1TET C16 18 3.966 3.165 0.100 - 1TET C17 19 3.864 3.071 0.117 - 1TET C18 20 3.898 2.940 0.135 - 1TET C19 21 3.718 3.122 0.107 - 1TET N1 22 3.694 3.207 -0.002 - 1TET C20 23 3.676 3.187 0.242 - 1TET C21 24 4.160 2.878 0.447 - 1TET C22 25 4.216 2.954 0.550 - 1TET H1 26 4.541 2.865 0.492 - 1TET H2 27 4.438 2.729 0.310 - 1TET H3 28 3.944 2.701 -0.004 - 1TET H4 29 4.040 2.518 -0.194 - 1TET H5 30 3.869 2.530 -0.136 - 1TET H6 31 3.929 2.378 -0.184 - 1TET H7 32 4.160 2.383 0.184 - 1TET H8 33 4.274 2.534 0.325 - 1TET H9 34 4.243 2.973 0.154 - 1TET H10 35 4.179 3.203 0.106 - 1TET H11 36 3.954 3.265 0.061 - 1TET H12 37 3.821 2.863 0.148 - 1TET H13 38 3.662 3.027 0.097 - 1TET H14 39 3.733 3.301 0.007 - 1TET H15 40 3.580 3.234 0.226 - 1TET H16 41 3.748 3.259 0.283 - 1TET H17 42 3.662 3.110 0.318 - 1TET H18 43 4.052 2.882 0.440 - 1TET H19 44 4.149 3.013 0.613 - 2TET C23 45 3.630 3.176 -0.122 - 2TET O3 46 3.579 3.065 -0.141 - 2TET C24 47 3.635 3.261 -0.243 - 2TET C25 48 3.553 3.232 -0.354 - 2TET C26 49 3.557 3.320 -0.466 - 2TET C27 50 3.630 3.438 -0.473 - 2TET C28 51 3.620 3.536 -0.583 - 2TET C29 52 3.735 3.586 -0.642 - 2TET C30 53 3.716 3.673 -0.754 - 2TET C31 54 3.589 3.704 -0.800 - 2TET O4 55 3.558 3.790 -0.903 - 2TET C32 56 3.665 3.821 -0.987 - 2TET C33 57 3.479 3.650 -0.742 - 2TET C34 58 3.495 3.560 -0.635 - 2TET C35 59 3.881 3.553 -0.622 - 2TET C36 60 3.921 3.416 -0.609 - 2TET C37 61 4.055 3.380 -0.610 - 2TET C38 62 4.149 3.477 -0.604 - 2TET C39 63 4.121 3.612 -0.600 - 2TET C40 64 3.985 3.651 -0.620 - 2TET C41 65 4.235 3.708 -0.585 - 2TET N2 66 4.219 3.773 -0.459 - 2TET C42 67 4.244 3.795 -0.704 - 2TET C43 68 3.715 3.464 -0.360 - 2TET C44 69 3.718 3.378 -0.248 - 2TET H20 70 3.484 3.149 -0.367 - 2TET H21 71 3.491 3.300 -0.549 - 2TET H22 72 3.800 3.712 -0.810 - 2TET H23 73 3.742 3.887 -0.946 - 2TET H24 74 3.627 3.873 -1.074 - 2TET H25 75 3.718 3.729 -1.011 - 2TET H26 76 3.381 3.667 -0.786 - 2TET H27 77 3.406 3.508 -0.604 - 2TET H28 78 3.840 3.346 -0.626 - 2TET H29 79 4.084 3.277 -0.624 - 2TET H30 80 4.251 3.438 -0.604 - 2TET H31 81 3.961 3.757 -0.625 - 2TET H32 82 4.329 3.651 -0.578 - 2TET H33 83 4.126 3.775 -0.417 - 2TET H34 84 4.337 3.854 -0.709 - 2TET H35 85 4.156 3.860 -0.714 - 2TET H36 86 4.244 3.728 -0.790 - 2TET H37 87 3.770 3.557 -0.365 - 2TET H38 88 3.787 3.397 -0.167 - 3TET C45 89 4.325 3.836 -0.394 - 3TET O5 90 4.430 3.849 -0.451 - 3TET C46 91 4.314 3.890 -0.253 - 3TET C47 92 4.424 3.947 -0.187 - 3TET C48 93 4.413 3.996 -0.056 - 3TET C49 94 4.291 3.993 0.014 - 3TET C50 95 4.285 4.049 0.151 - 3TET C51 96 4.255 3.963 0.261 - 3TET C52 97 4.259 4.019 0.395 - 3TET C53 98 4.293 4.150 0.417 - 3TET O6 99 4.314 4.209 0.543 - 3TET C54 100 4.279 4.136 0.663 - 3TET C55 101 4.316 4.232 0.304 - 3TET C56 102 4.312 4.184 0.173 - 3TET C57 103 4.227 3.819 0.241 - 3TET C58 104 4.316 3.731 0.184 - 3TET C59 105 4.287 3.594 0.178 - 3TET C60 106 4.167 3.537 0.220 - 3TET C61 107 4.072 3.630 0.265 - 3TET C62 108 4.105 3.770 0.274 - 3TET C63 109 3.935 3.587 0.293 - 3TET N3 110 3.837 3.649 0.202 - 3TET C64 111 3.899 3.619 0.434 - 3TET C65 112 4.180 3.940 -0.059 - 3TET C66 113 4.191 3.890 -0.189 - 3TET H39 114 4.518 3.965 -0.240 - 3TET H40 115 4.504 4.031 -0.007 - 3TET H41 116 4.245 3.945 0.473 - 3TET H42 117 4.346 4.051 0.684 - 3TET H43 118 4.176 4.100 0.663 - 3TET H44 119 4.288 4.213 0.741 - 3TET H45 120 4.337 4.336 0.326 - 3TET H46 121 4.332 4.245 0.085 - 3TET H47 122 4.408 3.772 0.144 - 3TET H48 123 4.361 3.533 0.127 - 3TET H49 124 4.146 3.433 0.196 - 3TET H50 125 4.029 3.837 0.312 - 3TET H51 126 3.920 3.480 0.283 - 3TET H52 127 3.824 3.750 0.211 - 3TET H53 128 3.989 3.605 0.492 - 3TET H54 129 3.816 3.555 0.466 - 3TET H55 130 3.868 3.723 0.447 - 3TET H56 131 4.084 3.940 -0.009 - 3TET H57 132 4.106 3.844 -0.237 - 4TET C67 133 3.785 3.587 0.091 - 4TET O7 134 3.787 3.468 0.075 - 4TET C68 135 3.708 3.668 -0.003 - 4TET C69 136 3.594 3.615 -0.071 - 4TET C70 137 3.521 3.703 -0.157 - 4TET C71 138 3.560 3.835 -0.178 - 4TET C72 139 3.483 3.904 -0.282 - 4TET C73 140 3.451 4.041 -0.276 - 4TET C74 141 3.392 4.099 -0.388 - 4TET C75 142 3.373 4.038 -0.509 - 4TET O8 143 3.291 4.077 -0.613 - 4TET C76 144 3.207 4.193 -0.596 - 4TET C77 145 3.404 3.897 -0.519 - 4TET C78 146 3.467 3.839 -0.405 - 4TET C79 147 3.475 4.124 -0.157 - 4TET C80 148 3.534 4.254 -0.175 - 4TET C81 149 3.552 4.331 -0.064 - 4TET C82 150 3.521 4.291 0.064 - 4TET C83 151 3.460 4.170 0.088 - 4TET C84 152 3.440 4.086 -0.022 - 4TET C85 153 3.433 4.109 0.224 - 4TET N4 154 3.528 4.003 0.252 - 4TET C86 155 3.291 4.064 0.229 - 4TET C87 156 3.673 3.885 -0.108 - 4TET C88 157 3.744 3.799 -0.024 - 4TET H58 158 3.557 3.514 -0.054 - 4TET H59 159 3.447 3.646 -0.210 - 4TET H60 160 3.360 4.203 -0.385 - 4TET H61 161 3.136 4.179 -0.513 - 4TET H62 162 3.143 4.206 -0.684 - 4TET H63 163 3.264 4.286 -0.588 - 4TET H64 164 3.377 3.839 -0.606 - 4TET H65 165 3.498 3.735 -0.411 - 4TET H66 166 3.557 4.289 -0.275 - 4TET H67 167 3.590 4.433 -0.074 - 4TET H68 168 3.552 4.349 0.151 - 4TET H69 169 3.393 3.988 -0.008 - 4TET H70 170 3.454 4.187 0.298 - 4TET H71 171 3.520 3.916 0.198 - 4TET H72 172 3.281 3.980 0.159 - 4TET H73 173 3.216 4.141 0.208 - 4TET H74 174 3.263 4.026 0.327 - 4TET H75 175 3.701 3.990 -0.119 - 4TET H76 176 3.835 3.838 0.020 - 5CAP C89 177 4.408 3.234 0.801 - 5CAP O9 178 4.342 3.114 0.739 - 5CAP H77 179 4.330 3.300 0.840 - 5CAP H78 180 4.465 3.285 0.722 - 5CAP H79 181 4.475 3.206 0.882 - 6CAP C90 182 3.919 4.169 0.217 - 6CAP C91 183 3.831 4.190 0.345 - 6CAP C92 184 3.820 4.341 0.374 - 6CAP C93 185 3.889 4.109 0.462 - 6CAP O10 186 3.698 4.153 0.322 - 6CAP C94 187 3.659 4.026 0.288 - 6CAP O11 188 3.728 3.926 0.291 - 6CAP H80 189 3.916 4.063 0.190 - 6CAP H81 190 4.022 4.187 0.248 - 6CAP H82 191 3.878 4.237 0.141 - 6CAP H83 192 3.781 4.365 0.474 - 6CAP H84 193 3.755 4.381 0.295 - 6CAP H85 194 3.916 4.391 0.356 - 6CAP H86 195 3.969 4.169 0.507 - 6CAP H87 196 3.812 4.085 0.536 - 6CAP H88 197 3.944 4.021 0.428 - 4.31167 4.31167 4.31167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130400.0 - 197 - 1TET C1 1 4.348 2.927 0.729 - 1TET O1 2 4.448 2.868 0.783 - 1TET C2 3 4.269 2.845 0.630 - 1TET C3 4 4.332 2.732 0.573 - 1TET C4 5 4.277 2.670 0.462 - 1TET C5 6 4.154 2.706 0.408 - 1TET C6 7 4.097 2.632 0.293 - 1TET C7 8 4.033 2.705 0.187 - 1TET C8 9 3.974 2.632 0.084 - 1TET C9 10 3.979 2.489 0.082 - 1TET O2 11 3.908 2.424 -0.018 - 1TET C10 12 3.832 2.310 0.018 - 1TET C11 13 4.036 2.419 0.193 - 1TET C12 14 4.094 2.492 0.301 - 1TET C13 15 4.022 2.853 0.175 - 1TET C14 16 4.137 2.935 0.185 - 1TET C15 17 4.121 3.077 0.157 - 1TET C16 18 3.995 3.130 0.133 - 1TET C17 19 3.879 3.049 0.124 - 1TET C18 20 3.899 2.910 0.142 - 1TET C19 21 3.743 3.106 0.098 - 1TET N1 22 3.760 3.190 -0.020 - 1TET C20 23 3.699 3.191 0.213 - 1TET C21 24 4.082 2.806 0.477 - 1TET C22 25 4.143 2.880 0.581 - 1TET H1 26 4.429 2.697 0.605 - 1TET H2 27 4.337 2.600 0.404 - 1TET H3 28 3.925 2.679 -0.001 - 1TET H4 29 3.782 2.324 0.115 - 1TET H5 30 3.900 2.225 0.028 - 1TET H6 31 3.758 2.302 -0.062 - 1TET H7 32 4.036 2.310 0.203 - 1TET H8 33 4.137 2.442 0.387 - 1TET H9 34 4.231 2.888 0.210 - 1TET H10 35 4.212 3.135 0.169 - 1TET H11 36 3.985 3.236 0.116 - 1TET H12 37 3.807 2.852 0.146 - 1TET H13 38 3.668 3.027 0.082 - 1TET H14 39 3.769 3.290 -0.002 - 1TET H15 40 3.686 3.133 0.304 - 1TET H16 41 3.609 3.248 0.186 - 1TET H17 42 3.775 3.268 0.231 - 1TET H18 43 3.985 2.838 0.437 - 1TET H19 44 4.092 2.962 0.630 - 2TET C23 45 3.734 3.147 -0.150 - 2TET O3 46 3.713 3.032 -0.177 - 2TET C24 47 3.717 3.249 -0.257 - 2TET C25 48 3.630 3.221 -0.362 - 2TET C26 49 3.613 3.306 -0.473 - 2TET C27 50 3.678 3.429 -0.475 - 2TET C28 51 3.646 3.523 -0.579 - 2TET C29 52 3.745 3.603 -0.644 - 2TET C30 53 3.707 3.682 -0.754 - 2TET C31 54 3.577 3.688 -0.799 - 2TET O4 55 3.554 3.778 -0.902 - 2TET C32 56 3.412 3.802 -0.939 - 2TET C33 57 3.475 3.614 -0.736 - 2TET C34 58 3.515 3.535 -0.629 - 2TET C35 59 3.893 3.602 -0.615 - 2TET C36 60 3.954 3.482 -0.624 - 2TET C37 61 4.089 3.465 -0.604 - 2TET C38 62 4.175 3.581 -0.598 - 2TET C39 63 4.110 3.706 -0.595 - 2TET C40 64 3.968 3.715 -0.600 - 2TET C41 65 4.194 3.830 -0.596 - 2TET N2 66 4.198 3.895 -0.466 - 2TET C42 67 4.149 3.931 -0.708 - 2TET C43 68 3.775 3.453 -0.371 - 2TET C44 69 3.789 3.365 -0.261 - 2TET H20 70 3.561 3.138 -0.369 - 2TET H21 71 3.552 3.283 -0.560 - 2TET H22 72 3.786 3.732 -0.810 - 2TET H23 73 3.406 3.862 -1.030 - 2TET H24 74 3.366 3.846 -0.851 - 2TET H25 75 3.367 3.704 -0.956 - 2TET H26 76 3.370 3.626 -0.760 - 2TET H27 77 3.432 3.475 -0.591 - 2TET H28 78 3.903 3.389 -0.648 - 2TET H29 79 4.124 3.363 -0.615 - 2TET H30 80 4.280 3.553 -0.590 - 2TET H31 81 3.918 3.811 -0.602 - 2TET H32 82 4.294 3.796 -0.622 - 2TET H33 83 4.121 3.879 -0.401 - 2TET H34 84 4.227 4.007 -0.715 - 2TET H35 85 4.053 3.974 -0.679 - 2TET H36 86 4.144 3.874 -0.801 - 2TET H37 87 3.834 3.543 -0.360 - 2TET H38 88 3.858 3.382 -0.179 - 3TET C45 89 4.295 3.978 -0.419 - 3TET O5 90 4.390 4.018 -0.483 - 3TET C46 91 4.295 4.024 -0.278 - 3TET C47 92 4.403 4.104 -0.226 - 3TET C48 93 4.409 4.140 -0.089 - 3TET C49 94 4.303 4.101 -0.002 - 3TET C50 95 4.314 4.125 0.145 - 3TET C51 96 4.284 4.024 0.241 - 3TET C52 97 4.279 4.068 0.370 - 3TET C53 98 4.298 4.204 0.413 - 3TET O6 99 4.295 4.229 0.548 - 3TET C54 100 4.257 4.357 0.590 - 3TET C55 101 4.312 4.298 0.312 - 3TET C56 102 4.325 4.261 0.185 - 3TET C57 103 4.264 3.879 0.212 - 3TET C58 104 4.359 3.815 0.146 - 3TET C59 105 4.350 3.682 0.122 - 3TET C60 106 4.230 3.612 0.154 - 3TET C61 107 4.126 3.672 0.220 - 3TET C62 108 4.148 3.810 0.253 - 3TET C63 109 4.000 3.596 0.244 - 3TET N3 110 3.893 3.658 0.166 - 3TET C64 111 3.962 3.596 0.393 - 3TET C65 112 4.190 4.036 -0.047 - 3TET C66 113 4.193 3.992 -0.183 - 3TET H39 114 4.483 4.130 -0.296 - 3TET H40 115 4.498 4.187 -0.048 - 3TET H41 116 4.264 3.993 0.448 - 3TET H42 117 4.331 4.433 0.560 - 3TET H43 118 4.241 4.358 0.697 - 3TET H44 119 4.169 4.386 0.533 - 3TET H45 120 4.318 4.403 0.343 - 3TET H46 121 4.338 4.341 0.113 - 3TET H47 122 4.454 3.863 0.121 - 3TET H48 123 4.434 3.638 0.069 - 3TET H49 124 4.222 3.505 0.128 - 3TET H50 125 4.067 3.861 0.304 - 3TET H51 126 4.018 3.492 0.212 - 3TET H52 127 3.884 3.759 0.171 - 3TET H53 128 3.899 3.509 0.414 - 3TET H54 129 3.904 3.687 0.412 - 3TET H55 130 4.046 3.593 0.462 - 3TET H56 131 4.115 4.000 0.022 - 3TET H57 132 4.110 3.931 -0.217 - 4TET C67 133 3.832 3.597 0.063 - 4TET O7 134 3.836 3.477 0.047 - 4TET C68 135 3.758 3.682 -0.028 - 4TET C69 136 3.642 3.629 -0.095 - 4TET C70 137 3.572 3.706 -0.189 - 4TET C71 138 3.606 3.839 -0.211 - 4TET C72 139 3.526 3.915 -0.309 - 4TET C73 140 3.473 4.043 -0.286 - 4TET C74 141 3.407 4.114 -0.391 - 4TET C75 142 3.381 4.055 -0.513 - 4TET O8 143 3.305 4.133 -0.596 - 4TET C76 144 3.294 4.098 -0.729 - 4TET C77 145 3.436 3.930 -0.546 - 4TET C78 146 3.506 3.866 -0.442 - 4TET C79 147 3.486 4.110 -0.155 - 4TET C80 148 3.522 4.243 -0.151 - 4TET C81 149 3.547 4.311 -0.029 - 4TET C82 150 3.524 4.244 0.092 - 4TET C83 151 3.484 4.110 0.093 - 4TET C84 152 3.465 4.044 -0.029 - 4TET C85 153 3.456 4.049 0.226 - 4TET N4 154 3.553 3.942 0.246 - 4TET C86 155 3.318 3.984 0.235 - 4TET C87 156 3.715 3.894 -0.149 - 4TET C88 157 3.788 3.818 -0.061 - 4TET H58 158 3.611 3.528 -0.074 - 4TET H59 159 3.489 3.667 -0.249 - 4TET H60 160 3.357 4.208 -0.373 - 4TET H61 161 3.391 4.082 -0.777 - 4TET H62 162 3.253 4.181 -0.788 - 4TET H63 163 3.235 4.007 -0.735 - 4TET H64 164 3.433 3.886 -0.644 - 4TET H65 165 3.559 3.773 -0.459 - 4TET H66 166 3.541 4.304 -0.239 - 4TET H67 167 3.569 4.417 -0.027 - 4TET H68 168 3.546 4.292 0.186 - 4TET H69 169 3.434 3.941 -0.019 - 4TET H70 170 3.469 4.125 0.304 - 4TET H71 171 3.562 3.866 0.178 - 4TET H72 172 3.300 3.947 0.336 - 4TET H73 173 3.306 3.897 0.170 - 4TET H74 174 3.245 4.060 0.206 - 4TET H75 175 3.746 3.996 -0.167 - 4TET H76 176 3.870 3.873 -0.015 - 5CAP C89 177 4.402 3.121 0.840 - 5CAP O9 178 4.303 3.057 0.764 - 5CAP H77 179 4.389 3.230 0.843 - 5CAP H78 180 4.505 3.094 0.813 - 5CAP H79 181 4.394 3.090 0.945 - 6CAP C90 182 3.939 4.112 0.229 - 6CAP C91 183 3.842 4.149 0.347 - 6CAP C92 184 3.830 4.293 0.372 - 6CAP C93 185 3.893 4.085 0.478 - 6CAP O10 186 3.709 4.099 0.324 - 6CAP C94 187 3.678 3.974 0.286 - 6CAP O11 188 3.757 3.880 0.306 - 6CAP H80 189 3.894 4.151 0.138 - 6CAP H81 190 3.946 4.002 0.225 - 6CAP H82 191 4.033 4.164 0.248 - 6CAP H83 192 3.729 4.318 0.406 - 6CAP H84 193 3.830 4.344 0.275 - 6CAP H85 194 3.906 4.337 0.437 - 6CAP H86 195 3.878 3.977 0.487 - 6CAP H87 196 4.000 4.097 0.494 - 6CAP H88 197 3.842 4.116 0.570 - 4.31530 4.31530 4.31530 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130800.0 - 197 - 1TET C1 1 3.711 2.856 0.634 - 1TET O1 2 3.613 2.788 0.623 - 1TET C2 3 3.827 2.810 0.556 - 1TET C3 4 3.831 2.687 0.489 - 1TET C4 5 3.936 2.659 0.402 - 1TET C5 6 4.045 2.740 0.387 - 1TET C6 7 4.157 2.698 0.299 - 1TET C7 8 4.206 2.776 0.191 - 1TET C8 9 4.314 2.721 0.113 - 1TET C9 10 4.358 2.584 0.133 - 1TET O2 11 4.466 2.543 0.057 - 1TET C10 12 4.540 2.417 0.087 - 1TET C11 13 4.295 2.515 0.233 - 1TET C12 14 4.206 2.574 0.321 - 1TET C13 15 4.159 2.912 0.165 - 1TET C14 16 4.251 3.019 0.164 - 1TET C15 17 4.211 3.146 0.129 - 1TET C16 18 4.077 3.171 0.102 - 1TET C17 19 3.982 3.071 0.101 - 1TET C18 20 4.024 2.941 0.138 - 1TET C19 21 3.835 3.099 0.063 - 1TET N1 22 3.819 3.196 -0.043 - 1TET C20 23 3.777 3.166 0.186 - 1TET C21 24 4.042 2.862 0.449 - 1TET C22 25 3.937 2.893 0.534 - 1TET H1 26 3.753 2.616 0.512 - 1TET H2 27 3.930 2.565 0.349 - 1TET H3 28 4.366 2.778 0.035 - 1TET H4 29 4.577 2.387 -0.012 - 1TET H5 30 4.474 2.335 0.116 - 1TET H6 31 4.625 2.436 0.152 - 1TET H7 32 4.325 2.414 0.255 - 1TET H8 33 4.174 2.506 0.398 - 1TET H9 34 4.353 2.998 0.193 - 1TET H10 35 4.289 3.220 0.127 - 1TET H11 36 4.052 3.273 0.076 - 1TET H12 37 3.950 2.862 0.134 - 1TET H13 38 3.782 3.004 0.046 - 1TET H14 39 3.831 3.292 -0.014 - 1TET H15 40 3.799 3.097 0.268 - 1TET H16 41 3.669 3.174 0.173 - 1TET H17 42 3.822 3.263 0.205 - 1TET H18 43 4.131 2.922 0.442 - 1TET H19 44 3.943 2.990 0.583 - 2TET C23 45 3.759 3.173 -0.168 - 2TET O3 46 3.734 3.055 -0.197 - 2TET C24 47 3.723 3.274 -0.259 - 2TET C25 48 3.774 3.406 -0.257 - 2TET C26 49 3.749 3.495 -0.356 - 2TET C27 50 3.655 3.468 -0.457 - 2TET C28 51 3.640 3.571 -0.559 - 2TET C29 52 3.740 3.618 -0.646 - 2TET C30 53 3.715 3.712 -0.746 - 2TET C31 54 3.588 3.763 -0.759 - 2TET O4 55 3.569 3.860 -0.858 - 2TET C32 56 3.445 3.922 -0.864 - 2TET C33 57 3.483 3.711 -0.682 - 2TET C34 58 3.512 3.623 -0.576 - 2TET C35 59 3.882 3.568 -0.637 - 2TET C36 60 3.912 3.433 -0.614 - 2TET C37 61 4.044 3.384 -0.625 - 2TET C38 62 4.147 3.472 -0.661 - 2TET C39 63 4.120 3.610 -0.673 - 2TET C40 64 3.989 3.656 -0.668 - 2TET C41 65 4.236 3.698 -0.694 - 2TET N2 66 4.225 3.802 -0.593 - 2TET C42 67 4.242 3.740 -0.844 - 2TET C43 68 3.581 3.348 -0.442 - 2TET C44 69 3.618 3.249 -0.349 - 2TET H20 70 3.841 3.437 -0.177 - 2TET H21 71 3.790 3.595 -0.350 - 2TET H22 72 3.791 3.761 -0.806 - 2TET H23 73 3.417 3.961 -0.765 - 2TET H24 74 3.364 3.858 -0.895 - 2TET H25 75 3.452 4.008 -0.932 - 2TET H26 76 3.381 3.749 -0.677 - 2TET H27 77 3.437 3.591 -0.504 - 2TET H28 78 3.827 3.366 -0.605 - 2TET H29 79 4.072 3.280 -0.612 - 2TET H30 80 4.246 3.428 -0.678 - 2TET H31 81 3.980 3.762 -0.690 - 2TET H32 82 4.332 3.648 -0.676 - 2TET H33 83 4.143 3.791 -0.532 - 2TET H34 84 4.144 3.780 -0.873 - 2TET H35 85 4.275 3.657 -0.907 - 2TET H36 86 4.315 3.820 -0.862 - 2TET H37 87 3.502 3.332 -0.516 - 2TET H38 88 3.568 3.152 -0.350 - 3TET C45 89 4.330 3.865 -0.531 - 3TET O5 90 4.418 3.886 -0.603 - 3TET C46 91 4.326 3.913 -0.396 - 3TET C47 92 4.212 3.903 -0.308 - 3TET C48 93 4.215 3.942 -0.175 - 3TET C49 94 4.329 4.001 -0.115 - 3TET C50 95 4.328 4.062 0.021 - 3TET C51 96 4.299 3.991 0.139 - 3TET C52 97 4.298 4.060 0.261 - 3TET C53 98 4.319 4.200 0.265 - 3TET O6 99 4.310 4.262 0.391 - 3TET C54 100 4.309 4.410 0.407 - 3TET C55 101 4.359 4.266 0.152 - 3TET C56 102 4.359 4.197 0.027 - 3TET C57 103 4.277 3.847 0.141 - 3TET C58 104 4.384 3.761 0.108 - 3TET C59 105 4.371 3.624 0.110 - 3TET C60 106 4.248 3.577 0.144 - 3TET C61 107 4.139 3.654 0.196 - 3TET C62 108 4.153 3.793 0.187 - 3TET C63 109 4.015 3.597 0.259 - 3TET N3 110 3.909 3.653 0.180 - 3TET C64 111 3.999 3.642 0.402 - 3TET C65 112 4.444 4.010 -0.201 - 3TET C66 113 4.442 3.960 -0.334 - 3TET H39 114 4.120 3.853 -0.340 - 3TET H40 115 4.130 3.928 -0.111 - 3TET H41 116 4.269 4.013 0.353 - 3TET H42 117 4.238 4.433 0.487 - 3TET H43 118 4.276 4.444 0.307 - 3TET H44 119 4.408 4.447 0.434 - 3TET H45 120 4.394 4.368 0.153 - 3TET H46 121 4.386 4.246 -0.066 - 3TET H47 122 4.476 3.812 0.082 - 3TET H48 123 4.461 3.569 0.086 - 3TET H49 124 4.236 3.469 0.147 - 3TET H50 125 4.074 3.860 0.214 - 3TET H51 126 4.010 3.488 0.248 - 3TET H52 127 3.877 3.744 0.216 - 3TET H53 128 3.922 3.585 0.452 - 3TET H54 129 3.974 3.745 0.427 - 3TET H55 130 4.095 3.629 0.454 - 3TET H56 131 4.536 4.054 -0.165 - 3TET H57 132 4.535 3.959 -0.390 - 4TET C67 133 3.840 3.604 0.075 - 4TET O7 134 3.856 3.484 0.049 - 4TET C68 135 3.746 3.685 -0.001 - 4TET C69 136 3.630 3.621 -0.059 - 4TET C70 137 3.535 3.696 -0.126 - 4TET C71 138 3.541 3.830 -0.133 - 4TET C72 139 3.439 3.913 -0.206 - 4TET C73 140 3.396 4.040 -0.159 - 4TET C74 141 3.308 4.112 -0.245 - 4TET C75 142 3.267 4.063 -0.371 - 4TET O8 143 3.169 4.134 -0.433 - 4TET C76 144 3.132 4.102 -0.568 - 4TET C77 145 3.317 3.941 -0.414 - 4TET C78 146 3.401 3.868 -0.336 - 4TET C79 147 3.447 4.109 -0.038 - 4TET C80 148 3.500 4.240 -0.056 - 4TET C81 149 3.559 4.312 0.052 - 4TET C82 150 3.549 4.262 0.177 - 4TET C83 151 3.500 4.128 0.195 - 4TET C84 152 3.454 4.053 0.087 - 4TET C85 153 3.501 4.059 0.333 - 4TET N4 154 3.611 3.965 0.334 - 4TET C86 155 3.366 4.004 0.377 - 4TET C87 156 3.656 3.890 -0.081 - 4TET C88 157 3.761 3.821 -0.021 - 4TET H58 158 3.616 3.513 -0.050 - 4TET H59 159 3.450 3.643 -0.169 - 4TET H60 160 3.269 4.210 -0.217 - 4TET H61 161 3.224 4.079 -0.625 - 4TET H62 162 3.080 4.183 -0.621 - 4TET H63 163 3.078 4.008 -0.558 - 4TET H64 164 3.291 3.911 -0.514 - 4TET H65 165 3.430 3.771 -0.375 - 4TET H66 166 3.496 4.282 -0.156 - 4TET H67 167 3.607 4.408 0.039 - 4TET H68 168 3.581 4.324 0.260 - 4TET H69 169 3.438 3.946 0.095 - 4TET H70 170 3.525 4.128 0.414 - 4TET H71 171 3.604 3.890 0.266 - 4TET H72 172 3.295 4.085 0.398 - 4TET H73 173 3.371 3.944 0.469 - 4TET H74 174 3.316 3.941 0.303 - 4TET H75 175 3.658 3.998 -0.085 - 4TET H76 176 3.849 3.863 0.026 - 5CAP C89 177 3.597 3.024 0.764 - 5CAP O9 178 3.718 2.981 0.693 - 5CAP H77 179 3.601 3.128 0.796 - 5CAP H78 180 3.598 2.969 0.859 - 5CAP H79 181 3.499 3.008 0.717 - 6CAP C90 182 3.884 4.314 0.484 - 6CAP C91 183 3.900 4.179 0.412 - 6CAP C92 184 4.005 4.086 0.487 - 6CAP C93 185 3.952 4.221 0.275 - 6CAP O10 186 3.765 4.126 0.412 - 6CAP C94 187 3.738 4.010 0.344 - 6CAP O11 188 3.821 3.923 0.305 - 6CAP H80 189 3.798 4.295 0.549 - 6CAP H81 190 3.857 4.395 0.417 - 6CAP H82 191 3.969 4.349 0.544 - 6CAP H83 192 4.097 4.139 0.515 - 6CAP H84 193 4.037 4.006 0.420 - 6CAP H85 194 3.959 4.035 0.571 - 6CAP H86 195 3.887 4.288 0.218 - 6CAP H87 196 4.051 4.267 0.286 - 6CAP H88 197 3.979 4.134 0.215 - 4.31530 4.31530 4.31530 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 131000.0 - 197 - 1TET C1 1 3.716 2.934 0.586 - 1TET O1 2 3.611 2.874 0.609 - 1TET C2 3 3.816 2.860 0.508 - 1TET C3 4 3.775 2.752 0.429 - 1TET C4 5 3.870 2.677 0.354 - 1TET C5 6 4.006 2.721 0.345 - 1TET C6 7 4.098 2.647 0.256 - 1TET C7 8 4.163 2.711 0.141 - 1TET C8 9 4.253 2.632 0.064 - 1TET C9 10 4.285 2.500 0.097 - 1TET O2 11 4.381 2.438 0.016 - 1TET C10 12 4.454 2.331 0.069 - 1TET C11 13 4.217 2.434 0.201 - 1TET C12 14 4.122 2.511 0.276 - 1TET C13 15 4.137 2.856 0.111 - 1TET C14 16 4.239 2.946 0.077 - 1TET C15 17 4.218 3.084 0.050 - 1TET C16 18 4.093 3.135 0.055 - 1TET C17 19 3.984 3.050 0.087 - 1TET C18 20 4.007 2.911 0.111 - 1TET C19 21 3.854 3.114 0.120 - 1TET N1 22 3.818 3.199 0.010 - 1TET C20 23 3.856 3.197 0.248 - 1TET C21 24 4.043 2.833 0.411 - 1TET C22 25 3.951 2.901 0.493 - 1TET H1 26 3.670 2.718 0.427 - 1TET H2 27 3.850 2.580 0.305 - 1TET H3 28 4.299 2.679 -0.021 - 1TET H4 29 4.515 2.286 -0.009 - 1TET H5 30 4.391 2.248 0.103 - 1TET H6 31 4.517 2.359 0.153 - 1TET H7 32 4.241 2.333 0.233 - 1TET H8 33 4.065 2.463 0.354 - 1TET H9 34 4.340 2.908 0.079 - 1TET H10 35 4.299 3.154 0.035 - 1TET H11 36 4.071 3.241 0.049 - 1TET H12 37 3.926 2.846 0.139 - 1TET H13 38 3.778 3.036 0.123 - 1TET H14 39 3.821 3.300 0.026 - 1TET H15 40 3.873 3.125 0.327 - 1TET H16 41 3.754 3.238 0.262 - 1TET H17 42 3.940 3.267 0.252 - 1TET H18 43 4.144 2.872 0.408 - 1TET H19 44 3.979 2.986 0.556 - 2TET C23 45 3.760 3.160 -0.109 - 2TET O3 46 3.715 3.044 -0.111 - 2TET C24 47 3.731 3.254 -0.217 - 2TET C25 48 3.788 3.385 -0.223 - 2TET C26 49 3.771 3.467 -0.339 - 2TET C27 50 3.691 3.425 -0.448 - 2TET C28 51 3.664 3.518 -0.558 - 2TET C29 52 3.760 3.564 -0.650 - 2TET C30 53 3.718 3.646 -0.756 - 2TET C31 54 3.581 3.675 -0.775 - 2TET O4 55 3.522 3.742 -0.881 - 2TET C32 56 3.607 3.799 -0.981 - 2TET C33 57 3.487 3.628 -0.681 - 2TET C34 58 3.529 3.548 -0.580 - 2TET C35 59 3.900 3.520 -0.632 - 2TET C36 60 3.942 3.384 -0.628 - 2TET C37 61 4.078 3.352 -0.620 - 2TET C38 62 4.175 3.457 -0.625 - 2TET C39 63 4.138 3.586 -0.626 - 2TET C40 64 3.999 3.618 -0.631 - 2TET C41 65 4.238 3.696 -0.649 - 2TET N2 66 4.220 3.793 -0.540 - 2TET C42 67 4.229 3.756 -0.790 - 2TET C43 68 3.629 3.295 -0.435 - 2TET C44 69 3.655 3.208 -0.328 - 2TET H20 70 3.842 3.419 -0.135 - 2TET H21 71 3.812 3.567 -0.339 - 2TET H22 72 3.794 3.683 -0.824 - 2TET H23 73 3.545 3.851 -1.055 - 2TET H24 74 3.663 3.721 -1.032 - 2TET H25 75 3.676 3.865 -0.928 - 2TET H26 76 3.383 3.653 -0.696 - 2TET H27 77 3.460 3.505 -0.509 - 2TET H28 78 3.871 3.304 -0.642 - 2TET H29 79 4.105 3.246 -0.618 - 2TET H30 80 4.282 3.436 -0.616 - 2TET H31 81 3.964 3.720 -0.649 - 2TET H32 82 4.336 3.650 -0.631 - 2TET H33 83 4.140 3.790 -0.477 - 2TET H34 84 4.137 3.814 -0.803 - 2TET H35 85 4.237 3.667 -0.854 - 2TET H36 86 4.320 3.813 -0.808 - 2TET H37 87 3.561 3.267 -0.514 - 2TET H38 88 3.615 3.108 -0.330 - 3TET C45 89 4.322 3.882 -0.499 - 3TET O5 90 4.431 3.873 -0.560 - 3TET C46 91 4.315 3.960 -0.374 - 3TET C47 92 4.206 3.951 -0.283 - 3TET C48 93 4.204 4.024 -0.162 - 3TET C49 94 4.312 4.100 -0.122 - 3TET C50 95 4.318 4.150 0.021 - 3TET C51 96 4.289 4.065 0.129 - 3TET C52 97 4.304 4.113 0.255 - 3TET C53 98 4.349 4.244 0.283 - 3TET O6 99 4.373 4.270 0.415 - 3TET C54 100 4.377 4.408 0.448 - 3TET C55 101 4.366 4.331 0.173 - 3TET C56 102 4.347 4.283 0.044 - 3TET C57 103 4.277 3.916 0.120 - 3TET C58 104 4.353 3.842 0.031 - 3TET C59 105 4.343 3.705 0.024 - 3TET C60 106 4.249 3.633 0.098 - 3TET C61 107 4.167 3.705 0.188 - 3TET C62 108 4.179 3.844 0.196 - 3TET C63 109 4.046 3.637 0.260 - 3TET N3 110 3.918 3.687 0.203 - 3TET C64 111 4.050 3.661 0.406 - 3TET C65 112 4.414 4.114 -0.215 - 3TET C66 113 4.421 4.044 -0.331 - 3TET H39 114 4.116 3.895 -0.308 - 3TET H40 115 4.121 4.017 -0.092 - 3TET H41 116 4.284 4.053 0.344 - 3TET H42 117 4.283 4.440 0.403 - 3TET H43 118 4.465 4.454 0.403 - 3TET H44 119 4.381 4.425 0.556 - 3TET H45 120 4.398 4.434 0.179 - 3TET H46 121 4.379 4.342 -0.041 - 3TET H47 122 4.432 3.897 -0.021 - 3TET H48 123 4.412 3.647 -0.038 - 3TET H49 124 4.255 3.524 0.091 - 3TET H50 125 4.121 3.905 0.262 - 3TET H51 126 4.063 3.531 0.237 - 3TET H52 127 3.894 3.785 0.213 - 3TET H53 128 3.972 3.599 0.452 - 3TET H54 129 4.045 3.767 0.435 - 3TET H55 130 4.146 3.626 0.444 - 3TET H56 131 4.496 4.183 -0.193 - 3TET H57 132 4.510 4.059 -0.392 - 4TET C67 133 3.842 3.617 0.110 - 4TET O7 134 3.864 3.498 0.092 - 4TET C68 135 3.735 3.692 0.035 - 4TET C69 136 3.618 3.621 -0.009 - 4TET C70 137 3.522 3.688 -0.092 - 4TET C71 138 3.537 3.827 -0.115 - 4TET C72 139 3.433 3.902 -0.191 - 4TET C73 140 3.385 4.032 -0.160 - 4TET C74 141 3.283 4.086 -0.240 - 4TET C75 142 3.228 4.026 -0.349 - 4TET O8 143 3.128 4.077 -0.433 - 4TET C76 144 3.088 4.213 -0.421 - 4TET C77 145 3.272 3.897 -0.380 - 4TET C78 146 3.371 3.837 -0.302 - 4TET C79 147 3.427 4.112 -0.051 - 4TET C80 148 3.467 4.248 -0.065 - 4TET C81 149 3.514 4.313 0.054 - 4TET C82 150 3.529 4.241 0.173 - 4TET C83 151 3.485 4.110 0.188 - 4TET C84 152 3.434 4.048 0.077 - 4TET C85 153 3.500 4.036 0.324 - 4TET N4 154 3.624 3.960 0.319 - 4TET C86 155 3.384 3.953 0.361 - 4TET C87 156 3.655 3.893 -0.073 - 4TET C88 157 3.754 3.826 -0.003 - 4TET H58 158 3.615 3.522 0.034 - 4TET H59 159 3.438 3.634 -0.132 - 4TET H60 160 3.243 4.183 -0.210 - 4TET H61 161 3.165 4.279 -0.463 - 4TET H62 162 3.060 4.228 -0.316 - 4TET H63 163 2.994 4.224 -0.476 - 4TET H64 164 3.242 3.855 -0.476 - 4TET H65 165 3.404 3.740 -0.340 - 4TET H66 166 3.464 4.296 -0.163 - 4TET H67 167 3.540 4.419 0.051 - 4TET H68 168 3.573 4.281 0.265 - 4TET H69 169 3.393 3.947 0.075 - 4TET H70 170 3.507 4.116 0.400 - 4TET H71 171 3.626 3.872 0.267 - 4TET H72 172 3.358 3.886 0.278 - 4TET H73 173 3.299 4.019 0.374 - 4TET H74 174 3.397 3.899 0.457 - 4TET H75 175 3.655 4.001 -0.089 - 4TET H76 176 3.841 3.882 0.028 - 5CAP C89 177 3.638 3.121 0.697 - 5CAP O9 178 3.744 3.062 0.617 - 5CAP H77 179 3.542 3.118 0.644 - 5CAP H78 180 3.669 3.223 0.718 - 5CAP H79 181 3.623 3.067 0.791 - 6CAP C90 182 3.862 4.328 0.491 - 6CAP C91 183 3.887 4.199 0.411 - 6CAP C92 184 3.989 4.113 0.491 - 6CAP C93 185 3.933 4.241 0.278 - 6CAP O10 186 3.764 4.135 0.387 - 6CAP C94 187 3.749 4.014 0.334 - 6CAP O11 188 3.843 3.943 0.295 - 6CAP H80 189 3.830 4.312 0.595 - 6CAP H81 190 3.787 4.386 0.436 - 6CAP H82 191 3.953 4.387 0.496 - 6CAP H83 192 4.025 4.020 0.446 - 6CAP H84 193 3.951 4.088 0.590 - 6CAP H85 194 4.082 4.171 0.500 - 6CAP H86 195 3.853 4.298 0.231 - 6CAP H87 196 4.027 4.296 0.290 - 6CAP H88 197 3.948 4.157 0.209 - 4.32059 4.32059 4.32059 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 131400.0 - 197 - 1TET C1 1 3.860 2.842 0.760 - 1TET O1 2 3.772 2.768 0.809 - 1TET C2 3 3.921 2.805 0.631 - 1TET C3 4 3.864 2.707 0.548 - 1TET C4 5 3.923 2.672 0.429 - 1TET C5 6 4.046 2.719 0.390 - 1TET C6 7 4.104 2.669 0.269 - 1TET C7 8 4.146 2.752 0.167 - 1TET C8 9 4.216 2.695 0.057 - 1TET C9 10 4.237 2.560 0.049 - 1TET O2 11 4.292 2.498 -0.061 - 1TET C10 12 4.299 2.358 -0.079 - 1TET C11 13 4.193 2.478 0.158 - 1TET C12 14 4.127 2.537 0.271 - 1TET C13 15 4.131 2.895 0.147 - 1TET C14 16 4.228 2.982 0.113 - 1TET C15 17 4.203 3.117 0.079 - 1TET C16 18 4.073 3.164 0.074 - 1TET C17 19 3.967 3.079 0.113 - 1TET C18 20 3.998 2.941 0.148 - 1TET C19 21 3.826 3.128 0.114 - 1TET N1 22 3.797 3.212 -0.003 - 1TET C20 23 3.789 3.209 0.237 - 1TET C21 24 4.100 2.826 0.465 - 1TET C22 25 4.030 2.877 0.581 - 1TET H1 26 3.774 2.659 0.586 - 1TET H2 27 3.869 2.596 0.374 - 1TET H3 28 4.243 2.754 -0.030 - 1TET H4 29 4.359 2.302 -0.007 - 1TET H5 30 4.341 2.334 -0.177 - 1TET H6 31 4.200 2.313 -0.076 - 1TET H7 32 4.218 2.373 0.155 - 1TET H8 33 4.102 2.476 0.356 - 1TET H9 34 4.333 2.955 0.107 - 1TET H10 35 4.286 3.183 0.052 - 1TET H11 36 4.056 3.269 0.050 - 1TET H12 37 3.925 2.866 0.174 - 1TET H13 38 3.757 3.044 0.125 - 1TET H14 39 3.829 3.308 0.010 - 1TET H15 40 3.778 3.142 0.323 - 1TET H16 41 3.690 3.252 0.226 - 1TET H17 42 3.862 3.286 0.268 - 1TET H18 43 4.202 2.859 0.446 - 1TET H19 44 4.077 2.953 0.642 - 2TET C23 45 3.752 3.167 -0.122 - 2TET O3 46 3.732 3.046 -0.129 - 2TET C24 47 3.724 3.260 -0.232 - 2TET C25 48 3.759 3.395 -0.236 - 2TET C26 49 3.735 3.482 -0.345 - 2TET C27 50 3.673 3.434 -0.456 - 2TET C28 51 3.647 3.522 -0.578 - 2TET C29 52 3.745 3.576 -0.656 - 2TET C30 53 3.716 3.655 -0.771 - 2TET C31 54 3.584 3.682 -0.805 - 2TET O4 55 3.564 3.761 -0.915 - 2TET C32 56 3.432 3.809 -0.932 - 2TET C33 57 3.479 3.621 -0.726 - 2TET C34 58 3.512 3.541 -0.620 - 2TET C35 59 3.889 3.552 -0.632 - 2TET C36 60 3.943 3.429 -0.615 - 2TET C37 61 4.085 3.413 -0.597 - 2TET C38 62 4.172 3.526 -0.602 - 2TET C39 63 4.113 3.651 -0.635 - 2TET C40 64 3.974 3.669 -0.640 - 2TET C41 65 4.214 3.768 -0.654 - 2TET N2 66 4.209 3.860 -0.540 - 2TET C42 67 4.176 3.828 -0.789 - 2TET C43 68 3.634 3.294 -0.460 - 2TET C44 69 3.665 3.214 -0.351 - 2TET H20 70 3.813 3.434 -0.151 - 2TET H21 71 3.776 3.583 -0.342 - 2TET H22 72 3.789 3.701 -0.837 - 2TET H23 73 3.398 3.876 -0.853 - 2TET H24 74 3.364 3.724 -0.945 - 2TET H25 75 3.434 3.876 -1.019 - 2TET H26 76 3.375 3.638 -0.754 - 2TET H27 77 3.427 3.503 -0.562 - 2TET H28 78 3.883 3.339 -0.611 - 2TET H29 79 4.123 3.312 -0.598 - 2TET H30 80 4.279 3.514 -0.595 - 2TET H31 81 3.934 3.768 -0.655 - 2TET H32 82 4.316 3.730 -0.665 - 2TET H33 83 4.119 3.875 -0.495 - 2TET H34 84 4.179 3.745 -0.861 - 2TET H35 85 4.248 3.903 -0.821 - 2TET H36 86 4.082 3.883 -0.790 - 2TET H37 87 3.585 3.257 -0.549 - 2TET H38 88 3.624 3.114 -0.360 - 3TET C45 89 4.322 3.912 -0.480 - 3TET O5 90 4.428 3.887 -0.529 - 3TET C46 91 4.323 3.969 -0.339 - 3TET C47 92 4.213 3.958 -0.256 - 3TET C48 93 4.216 3.996 -0.119 - 3TET C49 94 4.330 4.066 -0.067 - 3TET C50 95 4.339 4.119 0.070 - 3TET C51 96 4.303 4.039 0.184 - 3TET C52 97 4.302 4.102 0.311 - 3TET C53 98 4.335 4.234 0.332 - 3TET O6 99 4.341 4.296 0.458 - 3TET C54 100 4.349 4.210 0.571 - 3TET C55 101 4.371 4.306 0.218 - 3TET C56 102 4.374 4.257 0.089 - 3TET C57 103 4.280 3.890 0.171 - 3TET C58 104 4.382 3.808 0.115 - 3TET C59 105 4.372 3.665 0.112 - 3TET C60 106 4.259 3.607 0.172 - 3TET C61 107 4.159 3.690 0.217 - 3TET C62 108 4.167 3.826 0.222 - 3TET C63 109 4.030 3.631 0.273 - 3TET N3 110 3.918 3.685 0.209 - 3TET C64 111 4.014 3.656 0.420 - 3TET C65 112 4.441 4.081 -0.153 - 3TET C66 113 4.436 4.037 -0.289 - 3TET H39 114 4.121 3.916 -0.297 - 3TET H40 115 4.133 3.976 -0.053 - 3TET H41 116 4.280 4.038 0.396 - 3TET H42 117 4.372 4.270 0.660 - 3TET H43 118 4.431 4.138 0.558 - 3TET H44 119 4.263 4.149 0.600 - 3TET H45 120 4.402 4.407 0.241 - 3TET H46 121 4.407 4.322 0.009 - 3TET H47 122 4.467 3.863 0.077 - 3TET H48 123 4.452 3.609 0.064 - 3TET H49 124 4.241 3.501 0.182 - 3TET H50 125 4.084 3.879 0.268 - 3TET H51 126 4.031 3.523 0.261 - 3TET H52 127 3.889 3.779 0.230 - 3TET H53 128 3.920 3.619 0.462 - 3TET H54 129 4.013 3.763 0.442 - 3TET H55 130 4.102 3.618 0.473 - 3TET H56 131 4.528 4.141 -0.125 - 3TET H57 132 4.516 4.064 -0.359 - 4TET C67 133 3.842 3.624 0.111 - 4TET O7 134 3.857 3.504 0.083 - 4TET C68 135 3.749 3.702 0.024 - 4TET C69 136 3.635 3.645 -0.019 - 4TET C70 137 3.552 3.715 -0.108 - 4TET C71 138 3.578 3.847 -0.143 - 4TET C72 139 3.481 3.914 -0.238 - 4TET C73 140 3.424 4.036 -0.206 - 4TET C74 141 3.319 4.096 -0.285 - 4TET C75 142 3.286 4.039 -0.407 - 4TET O8 143 3.188 4.093 -0.487 - 4TET C76 144 3.188 4.059 -0.636 - 4TET C77 145 3.359 3.921 -0.441 - 4TET C78 146 3.448 3.857 -0.357 - 4TET C79 147 3.454 4.112 -0.084 - 4TET C80 148 3.504 4.243 -0.093 - 4TET C81 149 3.543 4.313 0.024 - 4TET C82 150 3.524 4.259 0.144 - 4TET C83 151 3.471 4.129 0.154 - 4TET C84 152 3.440 4.053 0.039 - 4TET C85 153 3.470 4.068 0.290 - 4TET N4 154 3.587 3.985 0.291 - 4TET C86 155 3.349 3.979 0.317 - 4TET C87 156 3.684 3.915 -0.081 - 4TET C88 157 3.769 3.844 0.002 - 4TET H58 158 3.614 3.543 0.012 - 4TET H59 159 3.460 3.666 -0.140 - 4TET H60 160 3.262 4.183 -0.251 - 4TET H61 161 3.285 4.077 -0.683 - 4TET H62 162 3.111 4.114 -0.690 - 4TET H63 163 3.160 3.954 -0.651 - 4TET H64 164 3.348 3.888 -0.544 - 4TET H65 165 3.496 3.763 -0.380 - 4TET H66 166 3.514 4.293 -0.189 - 4TET H67 167 3.591 4.409 0.007 - 4TET H68 168 3.555 4.308 0.236 - 4TET H69 169 3.407 3.951 0.055 - 4TET H70 170 3.473 4.143 0.370 - 4TET H71 171 3.576 3.896 0.241 - 4TET H72 172 3.351 3.949 0.422 - 4TET H73 173 3.357 3.883 0.264 - 4TET H74 174 3.254 4.026 0.291 - 4TET H75 175 3.706 4.019 -0.106 - 4TET H76 176 3.853 3.899 0.042 - 5CAP C89 177 3.879 2.973 0.949 - 5CAP O9 178 3.920 2.949 0.816 - 5CAP H77 179 3.932 3.054 1.002 - 5CAP H78 180 3.892 2.887 1.016 - 5CAP H79 181 3.771 2.991 0.951 - 6CAP C90 182 3.840 4.381 0.351 - 6CAP C91 183 3.851 4.236 0.306 - 6CAP C92 184 3.968 4.179 0.384 - 6CAP C93 185 3.885 4.232 0.159 - 6CAP O10 186 3.734 4.160 0.342 - 6CAP C94 187 3.712 4.033 0.300 - 6CAP O11 188 3.796 3.951 0.266 - 6CAP H80 189 3.757 4.428 0.297 - 6CAP H81 190 3.931 4.439 0.331 - 6CAP H82 191 3.817 4.381 0.458 - 6CAP H83 192 3.990 4.081 0.343 - 6CAP H84 193 3.942 4.165 0.490 - 6CAP H85 194 4.059 4.242 0.379 - 6CAP H86 195 3.809 4.284 0.098 - 6CAP H87 196 3.975 4.294 0.149 - 6CAP H88 197 3.892 4.126 0.132 - 4.32743 4.32743 4.32743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 131600.0 - 197 - 1TET C1 1 4.084 2.922 0.760 - 1TET O1 2 3.983 2.921 0.836 - 1TET C2 3 4.081 2.839 0.636 - 1TET C3 4 3.963 2.769 0.591 - 1TET C4 5 3.961 2.696 0.473 - 1TET C5 6 4.071 2.710 0.385 - 1TET C6 7 4.079 2.627 0.262 - 1TET C7 8 4.099 2.672 0.132 - 1TET C8 9 4.112 2.582 0.029 - 1TET C9 10 4.118 2.436 0.052 - 1TET O2 11 4.134 2.337 -0.044 - 1TET C10 12 4.144 2.384 -0.178 - 1TET C11 13 4.102 2.392 0.181 - 1TET C12 14 4.078 2.488 0.286 - 1TET C13 15 4.100 2.818 0.105 - 1TET C14 16 4.211 2.867 0.040 - 1TET C15 17 4.223 3.004 0.011 - 1TET C16 18 4.114 3.085 0.039 - 1TET C17 19 3.997 3.039 0.101 - 1TET C18 20 3.994 2.905 0.132 - 1TET C19 21 3.878 3.128 0.132 - 1TET N1 22 3.841 3.213 0.018 - 1TET C20 23 3.906 3.224 0.249 - 1TET C21 24 4.179 2.789 0.426 - 1TET C22 25 4.190 2.846 0.552 - 1TET H1 26 3.873 2.774 0.651 - 1TET H2 27 3.870 2.645 0.443 - 1TET H3 28 4.127 2.625 -0.069 - 1TET H4 29 4.058 2.444 -0.209 - 1TET H5 30 4.156 2.294 -0.239 - 1TET H6 31 4.231 2.447 -0.195 - 1TET H7 32 4.105 2.287 0.203 - 1TET H8 33 4.053 2.446 0.384 - 1TET H9 34 4.297 2.808 0.009 - 1TET H10 35 4.313 3.045 -0.035 - 1TET H11 36 4.118 3.189 0.010 - 1TET H12 37 3.897 2.870 0.169 - 1TET H13 38 3.797 3.059 0.159 - 1TET H14 39 3.835 3.312 0.038 - 1TET H15 40 3.815 3.278 0.273 - 1TET H16 41 3.985 3.293 0.219 - 1TET H17 42 3.930 3.168 0.340 - 1TET H18 43 4.265 2.790 0.360 - 1TET H19 44 4.283 2.892 0.583 - 2TET C23 45 3.786 3.160 -0.099 - 2TET O3 46 3.768 3.037 -0.102 - 2TET C24 47 3.750 3.233 -0.222 - 2TET C25 48 3.772 3.373 -0.224 - 2TET C26 49 3.741 3.450 -0.331 - 2TET C27 50 3.674 3.392 -0.444 - 2TET C28 51 3.634 3.480 -0.553 - 2TET C29 52 3.713 3.567 -0.628 - 2TET C30 53 3.649 3.646 -0.736 - 2TET C31 54 3.508 3.646 -0.753 - 2TET O4 55 3.451 3.725 -0.851 - 2TET C32 56 3.318 3.699 -0.896 - 2TET C33 57 3.432 3.554 -0.679 - 2TET C34 58 3.496 3.471 -0.584 - 2TET C35 59 3.861 3.578 -0.610 - 2TET C36 60 3.934 3.466 -0.626 - 2TET C37 61 4.074 3.468 -0.642 - 2TET C38 62 4.140 3.594 -0.640 - 2TET C39 63 4.067 3.710 -0.613 - 2TET C40 64 3.928 3.700 -0.600 - 2TET C41 65 4.146 3.838 -0.603 - 2TET N2 66 4.157 3.879 -0.464 - 2TET C42 67 4.084 3.959 -0.675 - 2TET C43 68 3.653 3.253 -0.444 - 2TET C44 69 3.684 3.172 -0.329 - 2TET H20 70 3.812 3.423 -0.136 - 2TET H21 71 3.777 3.552 -0.327 - 2TET H22 72 3.709 3.710 -0.801 - 2TET H23 73 3.300 3.761 -0.984 - 2TET H24 74 3.253 3.715 -0.809 - 2TET H25 75 3.313 3.595 -0.931 - 2TET H26 76 3.326 3.546 -0.701 - 2TET H27 77 3.430 3.401 -0.534 - 2TET H28 78 3.887 3.368 -0.639 - 2TET H29 79 4.125 3.372 -0.654 - 2TET H30 80 4.247 3.595 -0.659 - 2TET H31 81 3.873 3.792 -0.605 - 2TET H32 82 4.241 3.817 -0.652 - 2TET H33 83 4.084 3.855 -0.397 - 2TET H34 84 4.155 4.041 -0.677 - 2TET H35 85 3.999 4.001 -0.618 - 2TET H36 86 4.060 3.934 -0.778 - 2TET H37 87 3.603 3.210 -0.529 - 2TET H38 88 3.657 3.068 -0.324 - 3TET C45 89 4.260 3.958 -0.417 - 3TET O5 90 4.355 3.981 -0.491 - 3TET C46 91 4.267 3.992 -0.268 - 3TET C47 92 4.158 3.967 -0.183 - 3TET C48 93 4.160 4.003 -0.047 - 3TET C49 94 4.276 4.062 0.006 - 3TET C50 95 4.278 4.096 0.152 - 3TET C51 96 4.241 4.005 0.257 - 3TET C52 97 4.247 4.053 0.390 - 3TET C53 98 4.287 4.178 0.423 - 3TET O6 99 4.300 4.211 0.556 - 3TET C54 100 4.361 4.335 0.593 - 3TET C55 101 4.327 4.266 0.316 - 3TET C56 102 4.320 4.223 0.185 - 3TET C57 103 4.213 3.860 0.232 - 3TET C58 104 4.309 3.776 0.191 - 3TET C59 105 4.274 3.634 0.180 - 3TET C60 106 4.150 3.590 0.222 - 3TET C61 107 4.055 3.672 0.275 - 3TET C62 108 4.089 3.808 0.280 - 3TET C63 109 3.917 3.626 0.316 - 3TET N3 110 3.824 3.681 0.229 - 3TET C64 111 3.878 3.669 0.459 - 3TET C65 112 4.389 4.090 -0.078 - 3TET C66 113 4.377 4.052 -0.216 - 3TET H39 114 4.072 3.919 -0.229 - 3TET H40 115 4.071 4.001 0.015 - 3TET H41 116 4.221 3.989 0.474 - 3TET H42 117 4.346 4.362 0.697 - 3TET H43 118 4.337 4.420 0.528 - 3TET H44 119 4.469 4.323 0.588 - 3TET H45 120 4.375 4.362 0.330 - 3TET H46 121 4.345 4.297 0.110 - 3TET H47 122 4.408 3.800 0.152 - 3TET H48 123 4.351 3.563 0.151 - 3TET H49 124 4.135 3.481 0.224 - 3TET H50 125 4.017 3.879 0.320 - 3TET H51 126 3.921 3.517 0.311 - 3TET H52 127 3.804 3.780 0.239 - 3TET H53 128 3.958 3.636 0.527 - 3TET H54 129 3.780 3.629 0.485 - 3TET H55 130 3.872 3.776 0.478 - 3TET H56 131 4.476 4.138 -0.035 - 3TET H57 132 4.465 4.074 -0.278 - 4TET C67 133 3.777 3.621 0.114 - 4TET O7 134 3.786 3.496 0.114 - 4TET C68 135 3.726 3.703 0.007 - 4TET C69 136 3.618 3.648 -0.067 - 4TET C70 137 3.561 3.721 -0.173 - 4TET C71 138 3.618 3.846 -0.210 - 4TET C72 139 3.554 3.914 -0.324 - 4TET C73 140 3.526 4.055 -0.330 - 4TET C74 141 3.466 4.110 -0.445 - 4TET C75 142 3.435 4.037 -0.557 - 4TET O8 143 3.375 4.100 -0.660 - 4TET C76 144 3.333 4.031 -0.782 - 4TET C77 145 3.478 3.907 -0.557 - 4TET C78 146 3.531 3.841 -0.443 - 4TET C79 147 3.541 4.144 -0.209 - 4TET C80 148 3.627 4.258 -0.213 - 4TET C81 149 3.656 4.331 -0.100 - 4TET C82 150 3.606 4.296 0.020 - 4TET C83 151 3.517 4.189 0.029 - 4TET C84 152 3.483 4.112 -0.082 - 4TET C85 153 3.487 4.144 0.166 - 4TET N4 154 3.575 4.032 0.199 - 4TET C86 155 3.343 4.098 0.189 - 4TET C87 156 3.727 3.897 -0.137 - 4TET C88 157 3.779 3.829 -0.029 - 4TET H58 158 3.573 3.553 -0.043 - 4TET H59 159 3.475 3.680 -0.226 - 4TET H60 160 3.437 4.215 -0.451 - 4TET H61 161 3.288 4.101 -0.854 - 4TET H62 162 3.260 3.955 -0.753 - 4TET H63 163 3.415 3.985 -0.838 - 4TET H64 164 3.455 3.859 -0.652 - 4TET H65 165 3.556 3.736 -0.446 - 4TET H66 166 3.687 4.293 -0.296 - 4TET H67 167 3.717 4.421 -0.109 - 4TET H68 168 3.643 4.347 0.109 - 4TET H69 169 3.412 4.031 -0.070 - 4TET H70 170 3.500 4.234 0.228 - 4TET H71 171 3.581 3.953 0.135 - 4TET H72 172 3.270 4.162 0.141 - 4TET H73 173 3.327 4.087 0.297 - 4TET H74 174 3.327 3.996 0.153 - 4TET H75 175 3.772 3.990 -0.171 - 4TET H76 176 3.871 3.860 0.022 - 5CAP C89 177 4.212 3.043 0.920 - 5CAP O9 178 4.202 2.984 0.790 - 5CAP H77 179 4.310 3.090 0.928 - 5CAP H78 180 4.206 2.970 1.001 - 5CAP H79 181 4.143 3.126 0.939 - 6CAP C90 182 3.799 4.354 0.445 - 6CAP C91 183 3.832 4.218 0.381 - 6CAP C92 184 3.899 4.135 0.499 - 6CAP C93 185 3.930 4.226 0.264 - 6CAP O10 186 3.703 4.164 0.342 - 6CAP C94 187 3.690 4.047 0.282 - 6CAP O11 188 3.772 3.956 0.287 - 6CAP H80 189 3.739 4.419 0.381 - 6CAP H81 190 3.890 4.405 0.479 - 6CAP H82 191 3.734 4.325 0.527 - 6CAP H83 192 3.823 4.135 0.578 - 6CAP H84 193 3.984 4.194 0.535 - 6CAP H85 194 3.933 4.035 0.472 - 6CAP H86 195 3.977 4.132 0.236 - 6CAP H87 196 3.873 4.254 0.176 - 6CAP H88 197 4.002 4.304 0.290 - 4.34495 4.34495 4.34495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 133400.0 - 197 - 1TET C1 1 4.445 3.024 0.628 - 1TET O1 2 4.563 3.024 0.618 - 1TET C2 3 4.380 2.942 0.529 - 1TET C3 4 4.449 2.868 0.431 - 1TET C4 5 4.383 2.789 0.335 - 1TET C5 6 4.247 2.787 0.333 - 1TET C6 7 4.181 2.705 0.230 - 1TET C7 8 4.090 2.752 0.137 - 1TET C8 9 4.034 2.664 0.047 - 1TET C9 10 4.062 2.532 0.043 - 1TET O2 11 3.992 2.456 -0.045 - 1TET C10 12 3.970 2.320 -0.011 - 1TET C11 13 4.151 2.480 0.138 - 1TET C12 14 4.207 2.565 0.233 - 1TET C13 15 4.055 2.895 0.121 - 1TET C14 16 4.158 2.993 0.112 - 1TET C15 17 4.127 3.131 0.094 - 1TET C16 18 3.993 3.173 0.097 - 1TET C17 19 3.891 3.073 0.097 - 1TET C18 20 3.917 2.933 0.112 - 1TET C19 21 3.748 3.109 0.093 - 1TET N1 22 3.733 3.205 -0.011 - 1TET C20 23 3.698 3.165 0.225 - 1TET C21 24 4.174 2.863 0.429 - 1TET C22 25 4.241 2.936 0.525 - 1TET H1 26 4.557 2.874 0.423 - 1TET H2 27 4.445 2.739 0.262 - 1TET H3 28 3.977 2.711 -0.032 - 1TET H4 29 3.877 2.285 -0.056 - 1TET H5 30 3.956 2.311 0.097 - 1TET H6 31 4.055 2.257 -0.036 - 1TET H7 32 4.178 2.376 0.131 - 1TET H8 33 4.277 2.522 0.303 - 1TET H9 34 4.263 2.966 0.117 - 1TET H10 35 4.200 3.210 0.082 - 1TET H11 36 3.961 3.276 0.080 - 1TET H12 37 3.841 2.856 0.111 - 1TET H13 38 3.685 3.022 0.074 - 1TET H14 39 3.754 3.303 0.007 - 1TET H15 40 3.595 3.203 0.216 - 1TET H16 41 3.768 3.243 0.258 - 1TET H17 42 3.700 3.083 0.297 - 1TET H18 43 4.066 2.863 0.431 - 1TET H19 44 4.184 2.991 0.600 - 2TET C23 45 3.688 3.168 -0.140 - 2TET O3 46 3.651 3.056 -0.166 - 2TET C24 47 3.677 3.271 -0.246 - 2TET C25 48 3.762 3.379 -0.256 - 2TET C26 49 3.758 3.471 -0.358 - 2TET C27 50 3.668 3.457 -0.466 - 2TET C28 51 3.663 3.559 -0.577 - 2TET C29 52 3.772 3.594 -0.661 - 2TET C30 53 3.746 3.688 -0.767 - 2TET C31 54 3.621 3.750 -0.789 - 2TET O4 55 3.589 3.827 -0.895 - 2TET C32 56 3.685 3.907 -0.968 - 2TET C33 57 3.510 3.714 -0.703 - 2TET C34 58 3.538 3.623 -0.603 - 2TET C35 59 3.912 3.542 -0.641 - 2TET C36 60 3.929 3.404 -0.641 - 2TET C37 61 4.052 3.343 -0.623 - 2TET C38 62 4.163 3.420 -0.596 - 2TET C39 63 4.153 3.559 -0.599 - 2TET C40 64 4.025 3.620 -0.611 - 2TET C41 65 4.278 3.646 -0.584 - 2TET N2 66 4.267 3.712 -0.455 - 2TET C42 67 4.294 3.748 -0.702 - 2TET C43 68 3.583 3.348 -0.462 - 2TET C44 69 3.590 3.255 -0.357 - 2TET H20 70 3.841 3.387 -0.182 - 2TET H21 71 3.838 3.544 -0.358 - 2TET H22 72 3.825 3.700 -0.841 - 2TET H23 73 3.739 3.970 -0.897 - 2TET H24 74 3.628 3.964 -1.042 - 2TET H25 75 3.752 3.839 -1.021 - 2TET H26 76 3.416 3.765 -0.707 - 2TET H27 77 3.453 3.597 -0.539 - 2TET H28 78 3.838 3.347 -0.657 - 2TET H29 79 4.058 3.234 -0.627 - 2TET H30 80 4.258 3.371 -0.582 - 2TET H31 81 4.011 3.728 -0.602 - 2TET H32 82 4.358 3.574 -0.581 - 2TET H33 83 4.176 3.743 -0.422 - 2TET H34 84 4.210 3.817 -0.715 - 2TET H35 85 4.312 3.683 -0.788 - 2TET H36 86 4.384 3.808 -0.694 - 2TET H37 87 3.513 3.332 -0.543 - 2TET H38 88 3.523 3.171 -0.366 - 3TET C45 89 4.368 3.727 -0.364 - 3TET O5 90 4.480 3.701 -0.397 - 3TET C46 91 4.345 3.799 -0.232 - 3TET C47 92 4.215 3.835 -0.184 - 3TET C48 93 4.200 3.907 -0.062 - 3TET C49 94 4.315 3.943 0.010 - 3TET C50 95 4.310 4.015 0.138 - 3TET C51 96 4.245 3.958 0.249 - 3TET C52 97 4.226 4.029 0.370 - 3TET C53 98 4.267 4.159 0.377 - 3TET O6 99 4.253 4.226 0.493 - 3TET C54 100 4.219 4.362 0.490 - 3TET C55 101 4.342 4.215 0.267 - 3TET C56 102 4.364 4.145 0.149 - 3TET C57 103 4.207 3.814 0.244 - 3TET C58 104 4.299 3.714 0.196 - 3TET C59 105 4.259 3.583 0.174 - 3TET C60 106 4.127 3.546 0.201 - 3TET C61 107 4.036 3.640 0.252 - 3TET C62 108 4.078 3.773 0.274 - 3TET C63 109 3.890 3.595 0.282 - 3TET N3 110 3.804 3.672 0.190 - 3TET C64 111 3.855 3.628 0.428 - 3TET C65 112 4.442 3.917 -0.039 - 3TET C66 113 4.460 3.845 -0.160 - 3TET H39 114 4.127 3.807 -0.241 - 3TET H40 115 4.098 3.925 -0.028 - 3TET H41 116 4.185 3.981 0.457 - 3TET H42 117 4.306 4.423 0.517 - 3TET H43 118 4.143 4.377 0.567 - 3TET H44 119 4.175 4.396 0.394 - 3TET H45 120 4.380 4.315 0.287 - 3TET H46 121 4.422 4.192 0.070 - 3TET H47 122 4.400 3.742 0.170 - 3TET H48 123 4.327 3.507 0.137 - 3TET H49 124 4.093 3.448 0.169 - 3TET H50 125 4.004 3.846 0.307 - 3TET H51 126 3.885 3.487 0.267 - 3TET H52 127 3.772 3.762 0.225 - 3TET H53 128 3.863 3.737 0.441 - 3TET H54 129 3.919 3.579 0.501 - 3TET H55 130 3.750 3.601 0.449 - 3TET H56 131 4.530 3.940 0.020 - 3TET H57 132 4.557 3.816 -0.199 - 4TET C67 133 3.742 3.618 0.082 - 4TET O7 134 3.755 3.503 0.047 - 4TET C68 135 3.675 3.709 -0.012 - 4TET C69 136 3.579 3.662 -0.104 - 4TET C70 137 3.509 3.748 -0.185 - 4TET C71 138 3.538 3.886 -0.188 - 4TET C72 139 3.459 3.975 -0.276 - 4TET C73 140 3.420 4.111 -0.246 - 4TET C74 141 3.336 4.172 -0.341 - 4TET C75 142 3.296 4.115 -0.458 - 4TET O8 143 3.202 4.190 -0.532 - 4TET C76 144 3.120 4.117 -0.627 - 4TET C77 145 3.350 3.990 -0.493 - 4TET C78 146 3.426 3.919 -0.404 - 4TET C79 147 3.446 4.182 -0.123 - 4TET C80 148 3.502 4.309 -0.119 - 4TET C81 149 3.511 4.388 -0.000 - 4TET C82 150 3.506 4.324 0.126 - 4TET C83 151 3.450 4.194 0.130 - 4TET C84 152 3.414 4.125 0.007 - 4TET C85 153 3.419 4.121 0.252 - 4TET N4 154 3.498 3.999 0.272 - 4TET C86 155 3.275 4.072 0.269 - 4TET C87 156 3.642 3.934 -0.108 - 4TET C88 157 3.706 3.845 -0.020 - 4TET H58 158 3.540 3.561 -0.093 - 4TET H59 159 3.432 3.716 -0.253 - 4TET H60 160 3.296 4.270 -0.319 - 4TET H61 161 3.121 4.010 -0.607 - 4TET H62 162 3.156 4.142 -0.728 - 4TET H63 163 3.016 4.146 -0.620 - 4TET H64 164 3.336 3.943 -0.589 - 4TET H65 165 3.461 3.820 -0.429 - 4TET H66 166 3.526 4.358 -0.213 - 4TET H67 167 3.537 4.493 -0.012 - 4TET H68 168 3.540 4.374 0.216 - 4TET H69 169 3.382 4.022 0.009 - 4TET H70 170 3.432 4.191 0.334 - 4TET H71 171 3.486 3.925 0.204 - 4TET H72 172 3.260 3.988 0.201 - 4TET H73 173 3.204 4.152 0.248 - 4TET H74 174 3.259 4.034 0.370 - 4TET H75 175 3.668 4.039 -0.102 - 4TET H76 176 3.787 3.892 0.036 - 5CAP C89 177 4.445 3.176 0.808 - 5CAP O9 178 4.366 3.106 0.710 - 5CAP H77 179 4.380 3.218 0.885 - 5CAP H78 180 4.503 3.256 0.760 - 5CAP H79 181 4.509 3.107 0.863 - 6CAP C90 182 3.870 4.135 0.240 - 6CAP C91 183 3.807 4.154 0.381 - 6CAP C92 184 3.801 4.307 0.404 - 6CAP C93 185 3.886 4.086 0.489 - 6CAP O10 186 3.669 4.124 0.386 - 6CAP C94 187 3.623 4.007 0.336 - 6CAP O11 188 3.687 3.906 0.322 - 6CAP H80 189 3.802 4.179 0.167 - 6CAP H81 190 3.883 4.029 0.218 - 6CAP H82 191 3.968 4.181 0.227 - 6CAP H83 192 3.727 4.356 0.339 - 6CAP H84 193 3.898 4.345 0.371 - 6CAP H85 194 3.771 4.328 0.506 - 6CAP H86 195 3.887 3.980 0.461 - 6CAP H87 196 3.991 4.116 0.491 - 6CAP H88 197 3.840 4.110 0.586 - 4.33134 4.33134 4.33134 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 133600.0 - 197 - 1TET C1 1 4.326 3.005 0.744 - 1TET O1 2 4.445 3.033 0.748 - 1TET C2 3 4.282 2.924 0.627 - 1TET C3 4 4.372 2.832 0.562 - 1TET C4 5 4.339 2.760 0.449 - 1TET C5 6 4.204 2.781 0.401 - 1TET C6 7 4.166 2.700 0.284 - 1TET C7 8 4.097 2.753 0.173 - 1TET C8 9 4.076 2.670 0.061 - 1TET C9 10 4.104 2.536 0.055 - 1TET O2 11 4.070 2.463 -0.058 - 1TET C10 12 4.124 2.333 -0.071 - 1TET C11 13 4.160 2.472 0.168 - 1TET C12 14 4.192 2.557 0.275 - 1TET C13 15 4.056 2.890 0.161 - 1TET C14 16 4.151 2.987 0.160 - 1TET C15 17 4.118 3.120 0.139 - 1TET C16 18 3.989 3.157 0.118 - 1TET C17 19 3.889 3.064 0.113 - 1TET C18 20 3.924 2.934 0.138 - 1TET C19 21 3.748 3.106 0.096 - 1TET N1 22 3.739 3.187 -0.022 - 1TET C20 23 3.685 3.163 0.228 - 1TET C21 24 4.117 2.869 0.463 - 1TET C22 25 4.151 2.940 0.577 - 1TET H1 26 4.475 2.832 0.597 - 1TET H2 27 4.410 2.689 0.405 - 1TET H3 28 4.021 2.713 -0.023 - 1TET H4 29 4.228 2.320 -0.039 - 1TET H5 30 4.128 2.297 -0.175 - 1TET H6 31 4.059 2.264 -0.016 - 1TET H7 32 4.171 2.364 0.176 - 1TET H8 33 4.242 2.511 0.360 - 1TET H9 34 4.253 2.955 0.179 - 1TET H10 35 4.192 3.199 0.145 - 1TET H11 36 3.970 3.264 0.108 - 1TET H12 37 3.844 2.861 0.141 - 1TET H13 38 3.685 3.016 0.086 - 1TET H14 39 3.746 3.288 -0.014 - 1TET H15 40 3.578 3.182 0.211 - 1TET H16 41 3.735 3.258 0.248 - 1TET H17 42 3.697 3.094 0.312 - 1TET H18 43 4.013 2.865 0.433 - 1TET H19 44 4.075 3.004 0.621 - 2TET C23 45 3.694 3.144 -0.145 - 2TET O3 46 3.663 3.022 -0.152 - 2TET C24 47 3.691 3.230 -0.260 - 2TET C25 48 3.739 3.361 -0.247 - 2TET C26 49 3.724 3.450 -0.351 - 2TET C27 50 3.658 3.421 -0.470 - 2TET C28 51 3.622 3.516 -0.574 - 2TET C29 52 3.718 3.584 -0.647 - 2TET C30 53 3.678 3.673 -0.746 - 2TET C31 54 3.542 3.708 -0.764 - 2TET O4 55 3.514 3.795 -0.866 - 2TET C32 56 3.392 3.785 -0.931 - 2TET C33 57 3.445 3.646 -0.690 - 2TET C34 58 3.485 3.550 -0.600 - 2TET C35 59 3.862 3.564 -0.625 - 2TET C36 60 3.922 3.439 -0.627 - 2TET C37 61 4.062 3.423 -0.628 - 2TET C38 62 4.141 3.536 -0.612 - 2TET C39 63 4.087 3.666 -0.614 - 2TET C40 64 3.948 3.679 -0.622 - 2TET C41 65 4.183 3.788 -0.610 - 2TET N2 66 4.193 3.831 -0.470 - 2TET C42 67 4.127 3.907 -0.693 - 2TET C43 68 3.606 3.290 -0.476 - 2TET C44 69 3.627 3.198 -0.383 - 2TET H20 70 3.793 3.387 -0.157 - 2TET H21 71 3.764 3.549 -0.334 - 2TET H22 72 3.755 3.715 -0.809 - 2TET H23 73 3.370 3.685 -0.968 - 2TET H24 74 3.384 3.851 -1.018 - 2TET H25 75 3.310 3.814 -0.865 - 2TET H26 76 3.340 3.671 -0.701 - 2TET H27 77 3.417 3.492 -0.538 - 2TET H28 78 3.854 3.356 -0.625 - 2TET H29 79 4.105 3.323 -0.628 - 2TET H30 80 4.250 3.528 -0.623 - 2TET H31 81 3.898 3.775 -0.615 - 2TET H32 82 4.281 3.759 -0.650 - 2TET H33 83 4.123 3.796 -0.403 - 2TET H34 84 4.035 3.946 -0.651 - 2TET H35 85 4.106 3.880 -0.796 - 2TET H36 86 4.209 3.978 -0.704 - 2TET H37 87 3.544 3.255 -0.557 - 2TET H38 88 3.561 3.112 -0.391 - 3TET C45 89 4.294 3.900 -0.411 - 3TET O5 90 4.401 3.910 -0.478 - 3TET C46 91 4.287 3.939 -0.272 - 3TET C47 92 4.173 3.924 -0.194 - 3TET C48 93 4.171 3.957 -0.061 - 3TET C49 94 4.286 4.004 0.004 - 3TET C50 95 4.285 4.038 0.146 - 3TET C51 96 4.242 3.945 0.243 - 3TET C52 97 4.245 3.976 0.379 - 3TET C53 98 4.298 4.097 0.424 - 3TET O6 99 4.303 4.116 0.563 - 3TET C54 100 4.306 4.257 0.601 - 3TET C55 101 4.337 4.193 0.326 - 3TET C56 102 4.334 4.160 0.192 - 3TET C57 103 4.206 3.803 0.210 - 3TET C58 104 4.308 3.721 0.148 - 3TET C59 105 4.279 3.587 0.123 - 3TET C60 106 4.159 3.535 0.170 - 3TET C61 107 4.062 3.615 0.231 - 3TET C62 108 4.087 3.747 0.261 - 3TET C63 109 3.923 3.558 0.269 - 3TET N3 110 3.824 3.644 0.205 - 3TET C64 111 3.891 3.552 0.414 - 3TET C65 112 4.398 4.023 -0.075 - 3TET C66 113 4.397 3.994 -0.210 - 3TET H39 114 4.077 3.893 -0.230 - 3TET H40 115 4.080 3.953 -0.003 - 3TET H41 116 4.227 3.899 0.455 - 3TET H42 117 4.251 4.322 0.532 - 3TET H43 118 4.408 4.297 0.603 - 3TET H44 119 4.263 4.278 0.699 - 3TET H45 120 4.372 4.292 0.353 - 3TET H46 121 4.383 4.230 0.124 - 3TET H47 122 4.399 3.763 0.107 - 3TET H48 123 4.357 3.534 0.069 - 3TET H49 124 4.135 3.428 0.162 - 3TET H50 125 4.019 3.804 0.323 - 3TET H51 126 3.916 3.457 0.223 - 3TET H52 127 3.822 3.744 0.223 - 3TET H53 128 3.878 3.653 0.454 - 3TET H54 129 3.971 3.497 0.463 - 3TET H55 130 3.797 3.501 0.435 - 3TET H56 131 4.484 4.065 -0.024 - 3TET H57 132 4.481 4.026 -0.271 - 4TET C67 133 3.749 3.603 0.101 - 4TET O7 134 3.739 3.488 0.067 - 4TET C68 135 3.683 3.703 -0.001 - 4TET C69 136 3.576 3.665 -0.086 - 4TET C70 137 3.516 3.755 -0.176 - 4TET C71 138 3.577 3.881 -0.203 - 4TET C72 139 3.529 3.967 -0.300 - 4TET C73 140 3.497 4.104 -0.276 - 4TET C74 141 3.455 4.187 -0.384 - 4TET C75 142 3.453 4.146 -0.518 - 4TET O8 143 3.408 4.232 -0.616 - 4TET C76 144 3.417 4.193 -0.753 - 4TET C77 145 3.489 4.013 -0.537 - 4TET C78 146 3.524 3.923 -0.436 - 4TET C79 147 3.492 4.168 -0.148 - 4TET C80 148 3.533 4.304 -0.133 - 4TET C81 149 3.548 4.357 -0.003 - 4TET C82 150 3.506 4.286 0.111 - 4TET C83 151 3.465 4.151 0.097 - 4TET C84 152 3.457 4.094 -0.035 - 4TET C85 153 3.448 4.064 0.220 - 4TET N4 154 3.554 3.963 0.230 - 4TET C86 155 3.306 3.997 0.212 - 4TET C87 156 3.682 3.915 -0.123 - 4TET C88 157 3.741 3.832 -0.025 - 4TET H58 158 3.526 3.569 -0.071 - 4TET H59 159 3.427 3.732 -0.235 - 4TET H60 160 3.415 4.286 -0.367 - 4TET H61 161 3.360 4.100 -0.763 - 4TET H62 162 3.519 4.167 -0.783 - 4TET H63 163 3.370 4.262 -0.823 - 4TET H64 164 3.494 3.966 -0.635 - 4TET H65 165 3.553 3.823 -0.467 - 4TET H66 166 3.560 4.360 -0.221 - 4TET H67 167 3.594 4.455 0.007 - 4TET H68 168 3.514 4.324 0.212 - 4TET H69 169 3.422 3.992 -0.047 - 4TET H70 170 3.443 4.132 0.306 - 4TET H71 171 3.545 3.869 0.189 - 4TET H72 172 3.280 3.955 0.310 - 4TET H73 173 3.314 3.914 0.142 - 4TET H74 174 3.231 4.074 0.192 - 4TET H75 175 3.729 4.013 -0.131 - 4TET H76 176 3.825 3.872 0.032 - 5CAP C89 177 4.284 3.110 0.952 - 5CAP O9 178 4.230 3.048 0.834 - 5CAP H77 179 4.369 3.054 0.993 - 5CAP H78 180 4.203 3.110 1.026 - 5CAP H79 181 4.315 3.213 0.934 - 6CAP C90 182 3.934 4.130 0.197 - 6CAP C91 183 3.842 4.176 0.309 - 6CAP C92 184 3.848 4.334 0.302 - 6CAP C93 185 3.902 4.152 0.450 - 6CAP O10 186 3.708 4.130 0.291 - 6CAP C94 187 3.678 3.997 0.284 - 6CAP O11 188 3.756 3.904 0.305 - 6CAP H80 189 3.895 4.127 0.095 - 6CAP H81 190 3.967 4.028 0.217 - 6CAP H82 191 4.029 4.184 0.192 - 6CAP H83 192 3.816 4.375 0.206 - 6CAP H84 193 3.951 4.362 0.319 - 6CAP H85 194 3.786 4.382 0.378 - 6CAP H86 195 3.915 4.045 0.470 - 6CAP H87 196 3.999 4.200 0.469 - 6CAP H88 197 3.827 4.186 0.522 - 4.31788 4.31788 4.31788 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134200.0 - 197 - 1TET C1 1 4.320 2.829 0.768 - 1TET O1 2 4.432 2.798 0.806 - 1TET C2 3 4.275 2.790 0.630 - 1TET C3 4 4.347 2.697 0.554 - 1TET C4 5 4.293 2.644 0.438 - 1TET C5 6 4.168 2.693 0.386 - 1TET C6 7 4.106 2.625 0.264 - 1TET C7 8 4.043 2.683 0.152 - 1TET C8 9 3.974 2.598 0.055 - 1TET C9 10 3.983 2.463 0.063 - 1TET O2 11 3.929 2.372 -0.023 - 1TET C10 12 3.842 2.412 -0.134 - 1TET C11 13 4.058 2.402 0.165 - 1TET C12 14 4.117 2.483 0.261 - 1TET C13 15 4.034 2.828 0.139 - 1TET C14 16 4.148 2.914 0.153 - 1TET C15 17 4.141 3.052 0.154 - 1TET C16 18 4.020 3.111 0.142 - 1TET C17 19 3.905 3.040 0.139 - 1TET C18 20 3.909 2.895 0.129 - 1TET C19 21 3.775 3.110 0.117 - 1TET N1 22 3.788 3.190 -0.002 - 1TET C20 23 3.740 3.204 0.238 - 1TET C21 24 4.106 2.799 0.456 - 1TET C22 25 4.157 2.840 0.579 - 1TET H1 26 4.446 2.670 0.589 - 1TET H2 27 4.348 2.563 0.391 - 1TET H3 28 3.914 2.640 -0.025 - 1TET H4 29 3.906 2.451 -0.213 - 1TET H5 30 3.778 2.497 -0.107 - 1TET H6 31 3.786 2.322 -0.162 - 1TET H7 32 4.080 2.295 0.164 - 1TET H8 33 4.176 2.434 0.339 - 1TET H9 34 4.247 2.873 0.171 - 1TET H10 35 4.232 3.111 0.163 - 1TET H11 36 4.019 3.217 0.121 - 1TET H12 37 3.812 2.848 0.116 - 1TET H13 38 3.692 3.039 0.106 - 1TET H14 39 3.793 3.292 0.001 - 1TET H15 40 3.646 3.253 0.215 - 1TET H16 41 3.811 3.284 0.258 - 1TET H17 42 3.737 3.143 0.329 - 1TET H18 43 4.021 2.857 0.422 - 1TET H19 44 4.098 2.918 0.627 - 2TET C23 45 3.758 3.140 -0.128 - 2TET O3 46 3.732 3.022 -0.141 - 2TET C24 47 3.729 3.234 -0.235 - 2TET C25 48 3.795 3.361 -0.239 - 2TET C26 49 3.770 3.451 -0.346 - 2TET C27 50 3.696 3.408 -0.452 - 2TET C28 51 3.668 3.500 -0.569 - 2TET C29 52 3.771 3.572 -0.641 - 2TET C30 53 3.741 3.648 -0.752 - 2TET C31 54 3.607 3.668 -0.791 - 2TET O4 55 3.586 3.741 -0.902 - 2TET C32 56 3.459 3.724 -0.968 - 2TET C33 57 3.506 3.601 -0.720 - 2TET C34 58 3.536 3.514 -0.618 - 2TET C35 59 3.912 3.555 -0.609 - 2TET C36 60 3.969 3.425 -0.602 - 2TET C37 61 4.104 3.409 -0.597 - 2TET C38 62 4.188 3.519 -0.588 - 2TET C39 63 4.138 3.647 -0.597 - 2TET C40 64 3.997 3.664 -0.598 - 2TET C41 65 4.227 3.767 -0.589 - 2TET N2 66 4.211 3.826 -0.458 - 2TET C42 67 4.206 3.878 -0.692 - 2TET C43 68 3.631 3.288 -0.452 - 2TET C44 69 3.652 3.196 -0.346 - 2TET H20 70 3.857 3.392 -0.156 - 2TET H21 71 3.819 3.548 -0.345 - 2TET H22 72 3.822 3.689 -0.812 - 2TET H23 73 3.374 3.763 -0.910 - 2TET H24 74 3.432 3.622 -0.996 - 2TET H25 75 3.461 3.785 -1.060 - 2TET H26 76 3.402 3.623 -0.739 - 2TET H27 77 3.462 3.469 -0.554 - 2TET H28 78 3.909 3.334 -0.615 - 2TET H29 79 4.145 3.309 -0.595 - 2TET H30 80 4.293 3.502 -0.566 - 2TET H31 81 3.955 3.764 -0.592 - 2TET H32 82 4.325 3.718 -0.595 - 2TET H33 83 4.117 3.839 -0.420 - 2TET H34 84 4.115 3.938 -0.683 - 2TET H35 85 4.191 3.840 -0.794 - 2TET H36 86 4.293 3.946 -0.696 - 2TET H37 87 3.566 3.264 -0.536 - 2TET H38 88 3.606 3.098 -0.352 - 3TET C45 89 4.313 3.890 -0.392 - 3TET O5 90 4.422 3.907 -0.449 - 3TET C46 91 4.299 3.948 -0.256 - 3TET C47 92 4.183 3.928 -0.175 - 3TET C48 93 4.169 3.982 -0.047 - 3TET C49 94 4.274 4.069 0.009 - 3TET C50 95 4.286 4.116 0.150 - 3TET C51 96 4.279 4.023 0.259 - 3TET C52 97 4.286 4.083 0.389 - 3TET C53 98 4.291 4.223 0.406 - 3TET O6 99 4.288 4.268 0.534 - 3TET C54 100 4.271 4.406 0.564 - 3TET C55 101 4.298 4.304 0.293 - 3TET C56 102 4.294 4.250 0.168 - 3TET C57 103 4.261 3.883 0.234 - 3TET C58 104 4.362 3.810 0.172 - 3TET C59 105 4.347 3.677 0.129 - 3TET C60 106 4.226 3.614 0.157 - 3TET C61 107 4.121 3.691 0.217 - 3TET C62 108 4.141 3.825 0.256 - 3TET C63 109 3.991 3.626 0.247 - 3TET N3 110 3.890 3.686 0.155 - 3TET C64 111 3.940 3.652 0.394 - 3TET C65 112 4.381 4.089 -0.079 - 3TET C66 113 4.396 4.033 -0.201 - 3TET H39 114 4.098 3.867 -0.208 - 3TET H40 115 4.082 3.956 0.011 - 3TET H41 116 4.275 4.024 0.479 - 3TET H42 117 4.229 4.417 0.664 - 3TET H43 118 4.196 4.457 0.503 - 3TET H44 119 4.366 4.460 0.558 - 3TET H45 120 4.311 4.412 0.305 - 3TET H46 121 4.303 4.320 0.085 - 3TET H47 122 4.461 3.852 0.152 - 3TET H48 123 4.430 3.626 0.083 - 3TET H49 124 4.223 3.511 0.126 - 3TET H50 125 4.062 3.887 0.300 - 3TET H51 126 3.995 3.518 0.233 - 3TET H52 127 3.879 3.787 0.157 - 3TET H53 128 3.855 3.585 0.411 - 3TET H54 129 3.911 3.757 0.401 - 3TET H55 130 4.011 3.632 0.474 - 3TET H56 131 4.460 4.152 -0.039 - 3TET H57 132 4.485 4.050 -0.263 - 4TET C67 133 3.807 3.621 0.068 - 4TET O7 134 3.807 3.497 0.065 - 4TET C68 135 3.728 3.704 -0.029 - 4TET C69 136 3.622 3.646 -0.097 - 4TET C70 137 3.546 3.719 -0.182 - 4TET C71 138 3.578 3.849 -0.219 - 4TET C72 139 3.493 3.924 -0.312 - 4TET C73 140 3.451 4.060 -0.285 - 4TET C74 141 3.379 4.122 -0.388 - 4TET C75 142 3.347 4.057 -0.509 - 4TET O8 143 3.281 4.112 -0.612 - 4TET C76 144 3.238 4.250 -0.596 - 4TET C77 145 3.376 3.922 -0.525 - 4TET C78 146 3.452 3.858 -0.426 - 4TET C79 147 3.480 4.135 -0.156 - 4TET C80 148 3.525 4.272 -0.165 - 4TET C81 149 3.546 4.351 -0.053 - 4TET C82 150 3.525 4.292 0.069 - 4TET C83 151 3.481 4.161 0.086 - 4TET C84 152 3.457 4.081 -0.028 - 4TET C85 153 3.469 4.096 0.222 - 4TET N4 154 3.581 4.002 0.227 - 4TET C86 155 3.336 4.024 0.245 - 4TET C87 156 3.688 3.908 -0.157 - 4TET C88 157 3.761 3.839 -0.062 - 4TET H58 158 3.590 3.546 -0.068 - 4TET H59 159 3.462 3.662 -0.222 - 4TET H60 160 3.341 4.221 -0.367 - 4TET H61 161 3.329 4.309 -0.589 - 4TET H62 162 3.167 4.271 -0.515 - 4TET H63 163 3.179 4.284 -0.682 - 4TET H64 164 3.354 3.861 -0.612 - 4TET H65 165 3.478 3.752 -0.433 - 4TET H66 166 3.549 4.315 -0.263 - 4TET H67 167 3.585 4.452 -0.063 - 4TET H68 168 3.540 4.348 0.161 - 4TET H69 169 3.422 3.980 -0.014 - 4TET H70 170 3.472 4.174 0.298 - 4TET H71 171 3.573 3.910 0.184 - 4TET H72 172 3.323 3.989 0.348 - 4TET H73 173 3.330 3.937 0.178 - 4TET H74 174 3.251 4.089 0.220 - 4TET H75 175 3.721 4.012 -0.171 - 4TET H76 176 3.839 3.888 -0.003 - 5CAP C89 177 4.253 2.899 0.978 - 5CAP O9 178 4.228 2.895 0.838 - 5CAP H77 179 4.246 2.800 1.023 - 5CAP H78 180 4.184 2.964 1.033 - 5CAP H79 181 4.351 2.943 0.998 - 6CAP C90 182 3.894 4.237 0.166 - 6CAP C91 183 3.842 4.233 0.311 - 6CAP C92 184 3.811 4.377 0.352 - 6CAP C93 185 3.946 4.175 0.401 - 6CAP O10 186 3.722 4.154 0.324 - 6CAP C94 187 3.707 4.036 0.257 - 6CAP O11 188 3.790 3.945 0.250 - 6CAP H80 189 3.928 4.138 0.136 - 6CAP H81 190 3.982 4.302 0.159 - 6CAP H82 191 3.819 4.267 0.092 - 6CAP H83 192 3.897 4.443 0.341 - 6CAP H84 193 3.772 4.375 0.455 - 6CAP H85 194 3.739 4.407 0.277 - 6CAP H86 195 3.901 4.157 0.498 - 6CAP H87 196 3.993 4.088 0.356 - 6CAP H88 197 4.018 4.255 0.422 - 4.31275 4.31275 4.31275 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134400.0 - 197 - 1TET C1 1 4.490 2.820 0.605 - 1TET O1 2 4.598 2.763 0.616 - 1TET C2 3 4.396 2.761 0.507 - 1TET C3 4 4.435 2.663 0.413 - 1TET C4 5 4.351 2.610 0.319 - 1TET C5 6 4.214 2.646 0.315 - 1TET C6 7 4.121 2.593 0.217 - 1TET C7 8 4.024 2.676 0.150 - 1TET C8 9 3.936 2.609 0.054 - 1TET C9 10 3.941 2.471 0.033 - 1TET O2 11 3.856 2.423 -0.065 - 1TET C10 12 3.906 2.315 -0.151 - 1TET C11 13 4.026 2.397 0.112 - 1TET C12 14 4.120 2.453 0.207 - 1TET C13 15 4.015 2.826 0.143 - 1TET C14 16 4.132 2.901 0.142 - 1TET C15 17 4.135 3.040 0.143 - 1TET C16 18 4.015 3.105 0.158 - 1TET C17 19 3.892 3.045 0.148 - 1TET C18 20 3.895 2.903 0.145 - 1TET C19 21 3.764 3.127 0.147 - 1TET N1 22 3.754 3.217 0.025 - 1TET C20 23 3.759 3.225 0.267 - 1TET C21 24 4.171 2.737 0.414 - 1TET C22 25 4.259 2.801 0.506 - 1TET H1 26 4.536 2.625 0.425 - 1TET H2 27 4.390 2.542 0.243 - 1TET H3 28 3.864 2.663 -0.005 - 1TET H4 29 3.860 2.329 -0.250 - 1TET H5 30 3.885 2.222 -0.099 - 1TET H6 31 4.013 2.328 -0.170 - 1TET H7 32 4.019 2.288 0.103 - 1TET H8 33 4.183 2.386 0.264 - 1TET H9 34 4.228 2.852 0.136 - 1TET H10 35 4.226 3.098 0.128 - 1TET H11 36 4.009 3.214 0.160 - 1TET H12 37 3.807 2.840 0.149 - 1TET H13 38 3.679 3.058 0.149 - 1TET H14 39 3.797 3.309 0.024 - 1TET H15 40 3.665 3.280 0.262 - 1TET H16 41 3.847 3.289 0.269 - 1TET H17 42 3.753 3.177 0.365 - 1TET H18 43 4.066 2.765 0.416 - 1TET H19 44 4.221 2.871 0.580 - 2TET C23 45 3.672 3.180 -0.081 - 2TET O3 46 3.614 3.072 -0.090 - 2TET C24 47 3.653 3.283 -0.185 - 2TET C25 48 3.737 3.396 -0.203 - 2TET C26 49 3.713 3.481 -0.314 - 2TET C27 50 3.620 3.455 -0.413 - 2TET C28 51 3.614 3.540 -0.533 - 2TET C29 52 3.728 3.577 -0.613 - 2TET C30 53 3.703 3.648 -0.732 - 2TET C31 54 3.570 3.691 -0.777 - 2TET O4 55 3.557 3.763 -0.892 - 2TET C32 56 3.451 3.714 -0.979 - 2TET C33 57 3.468 3.652 -0.692 - 2TET C34 58 3.488 3.578 -0.575 - 2TET C35 59 3.869 3.537 -0.581 - 2TET C36 60 3.909 3.400 -0.553 - 2TET C37 61 4.046 3.366 -0.534 - 2TET C38 62 4.141 3.471 -0.530 - 2TET C39 63 4.104 3.603 -0.557 - 2TET C40 64 3.970 3.639 -0.584 - 2TET C41 65 4.211 3.708 -0.559 - 2TET N2 66 4.199 3.788 -0.435 - 2TET C42 67 4.202 3.801 -0.683 - 2TET C43 68 3.539 3.344 -0.398 - 2TET C44 69 3.553 3.263 -0.286 - 2TET H20 70 3.823 3.419 -0.141 - 2TET H21 71 3.775 3.569 -0.315 - 2TET H22 72 3.785 3.672 -0.798 - 2TET H23 73 3.441 3.606 -0.992 - 2TET H24 74 3.460 3.766 -1.074 - 2TET H25 75 3.355 3.752 -0.944 - 2TET H26 76 3.366 3.676 -0.719 - 2TET H27 77 3.398 3.558 -0.516 - 2TET H28 78 3.831 3.325 -0.546 - 2TET H29 79 4.060 3.262 -0.504 - 2TET H30 80 4.242 3.445 -0.503 - 2TET H31 81 3.944 3.742 -0.608 - 2TET H32 82 4.310 3.664 -0.563 - 2TET H33 83 4.116 3.764 -0.379 - 2TET H34 84 4.114 3.866 -0.676 - 2TET H35 85 4.186 3.745 -0.774 - 2TET H36 86 4.289 3.865 -0.699 - 2TET H37 87 3.479 3.307 -0.481 - 2TET H38 88 3.506 3.165 -0.286 - 3TET C45 89 4.310 3.850 -0.370 - 3TET O5 90 4.407 3.867 -0.445 - 3TET C46 91 4.297 3.912 -0.237 - 3TET C47 92 4.183 3.928 -0.162 - 3TET C48 93 4.181 3.984 -0.034 - 3TET C49 94 4.299 4.019 0.016 - 3TET C50 95 4.296 4.081 0.148 - 3TET C51 96 4.244 4.013 0.258 - 3TET C52 97 4.223 4.088 0.373 - 3TET C53 98 4.257 4.219 0.388 - 3TET O6 99 4.232 4.276 0.510 - 3TET C54 100 4.216 4.418 0.524 - 3TET C55 101 4.308 4.290 0.276 - 3TET C56 102 4.331 4.221 0.156 - 3TET C57 103 4.213 3.867 0.259 - 3TET C58 104 4.303 3.773 0.213 - 3TET C59 105 4.264 3.640 0.200 - 3TET C60 106 4.145 3.594 0.255 - 3TET C61 107 4.053 3.684 0.315 - 3TET C62 108 4.091 3.822 0.307 - 3TET C63 109 3.915 3.638 0.350 - 3TET N3 110 3.834 3.698 0.250 - 3TET C64 111 3.862 3.682 0.489 - 3TET C65 112 4.415 4.012 -0.050 - 3TET C66 113 4.413 3.957 -0.179 - 3TET H39 114 4.086 3.908 -0.207 - 3TET H40 115 4.090 3.991 0.025 - 3TET H41 116 4.187 4.034 0.460 - 3TET H42 117 4.166 4.467 0.439 - 3TET H43 118 4.308 4.475 0.539 - 3TET H44 119 4.160 4.437 0.616 - 3TET H45 120 4.330 4.397 0.278 - 3TET H46 121 4.375 4.267 0.069 - 3TET H47 122 4.394 3.802 0.160 - 3TET H48 123 4.326 3.574 0.143 - 3TET H49 124 4.122 3.490 0.237 - 3TET H50 125 4.021 3.894 0.348 - 3TET H51 126 3.909 3.530 0.341 - 3TET H52 127 3.808 3.795 0.262 - 3TET H53 128 3.753 3.668 0.495 - 3TET H54 129 3.880 3.787 0.510 - 3TET H55 130 3.915 3.616 0.560 - 3TET H56 131 4.507 4.046 -0.005 - 3TET H57 132 4.507 3.949 -0.234 - 4TET C67 133 3.800 3.645 0.127 - 4TET O7 134 3.815 3.527 0.097 - 4TET C68 135 3.742 3.735 0.029 - 4TET C69 136 3.631 3.699 -0.045 - 4TET C70 137 3.582 3.778 -0.150 - 4TET C71 138 3.632 3.905 -0.173 - 4TET C72 139 3.583 3.977 -0.289 - 4TET C73 140 3.504 4.091 -0.281 - 4TET C74 141 3.441 4.136 -0.403 - 4TET C75 142 3.474 4.083 -0.526 - 4TET O8 143 3.404 4.135 -0.635 - 4TET C76 144 3.474 4.112 -0.757 - 4TET C77 145 3.556 3.968 -0.527 - 4TET C78 146 3.606 3.913 -0.413 - 4TET C79 147 3.489 4.165 -0.152 - 4TET C80 148 3.499 4.306 -0.150 - 4TET C81 149 3.475 4.381 -0.032 - 4TET C82 150 3.456 4.312 0.082 - 4TET C83 151 3.444 4.174 0.089 - 4TET C84 152 3.455 4.097 -0.034 - 4TET C85 153 3.414 4.107 0.224 - 4TET N4 154 3.520 4.016 0.255 - 4TET C86 155 3.276 4.043 0.220 - 4TET C87 156 3.737 3.947 -0.091 - 4TET C88 157 3.795 3.863 0.007 - 4TET H58 158 3.590 3.599 -0.046 - 4TET H59 159 3.509 3.742 -0.221 - 4TET H60 160 3.375 4.222 -0.400 - 4TET H61 161 3.581 4.136 -0.753 - 4TET H62 162 3.419 4.172 -0.831 - 4TET H63 163 3.464 4.009 -0.793 - 4TET H64 164 3.568 3.907 -0.617 - 4TET H65 165 3.665 3.821 -0.407 - 4TET H66 166 3.519 4.368 -0.236 - 4TET H67 167 3.482 4.489 -0.035 - 4TET H68 168 3.440 4.363 0.176 - 4TET H69 169 3.444 3.990 -0.034 - 4TET H70 170 3.412 4.178 0.308 - 4TET H71 171 3.526 3.928 0.205 - 4TET H72 172 3.270 3.966 0.297 - 4TET H73 173 3.263 3.998 0.120 - 4TET H74 174 3.201 4.122 0.233 - 4TET H75 175 3.784 4.044 -0.108 - 4TET H76 176 3.879 3.907 0.061 - 5CAP C89 177 4.551 3.002 0.746 - 5CAP O9 178 4.452 2.935 0.664 - 5CAP H77 179 4.526 3.106 0.764 - 5CAP H78 180 4.647 3.002 0.694 - 5CAP H79 181 4.566 2.950 0.842 - 6CAP C90 182 3.873 4.240 0.185 - 6CAP C91 183 3.785 4.272 0.305 - 6CAP C92 184 3.752 4.420 0.317 - 6CAP C93 185 3.864 4.232 0.426 - 6CAP O10 186 3.662 4.203 0.305 - 6CAP C94 187 3.644 4.067 0.287 - 6CAP O11 188 3.725 3.973 0.284 - 6CAP H80 189 3.916 4.138 0.184 - 6CAP H81 190 3.959 4.306 0.177 - 6CAP H82 191 3.808 4.254 0.098 - 6CAP H83 192 3.844 4.473 0.344 - 6CAP H84 193 3.688 4.434 0.405 - 6CAP H85 194 3.702 4.458 0.229 - 6CAP H86 195 3.947 4.297 0.451 - 6CAP H87 196 3.795 4.227 0.511 - 6CAP H88 197 3.897 4.129 0.408 - 4.31561 4.31561 4.31561 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136000.0 - 197 - 1TET C1 1 4.401 2.845 0.681 - 1TET O1 2 4.353 2.930 0.752 - 1TET C2 3 4.313 2.777 0.584 - 1TET C3 4 4.175 2.796 0.580 - 1TET C4 5 4.097 2.744 0.479 - 1TET C5 6 4.152 2.679 0.375 - 1TET C6 7 4.083 2.630 0.254 - 1TET C7 8 4.006 2.716 0.175 - 1TET C8 9 3.929 2.656 0.073 - 1TET C9 10 3.935 2.517 0.049 - 1TET O2 11 3.847 2.472 -0.046 - 1TET C10 12 3.799 2.337 -0.036 - 1TET C11 13 4.021 2.435 0.119 - 1TET C12 14 4.093 2.494 0.229 - 1TET C13 15 4.001 2.869 0.185 - 1TET C14 16 4.118 2.940 0.221 - 1TET C15 17 4.121 3.082 0.220 - 1TET C16 18 4.006 3.155 0.184 - 1TET C17 19 3.884 3.088 0.159 - 1TET C18 20 3.882 2.945 0.164 - 1TET C19 21 3.758 3.166 0.134 - 1TET N1 22 3.767 3.248 0.009 - 1TET C20 23 3.723 3.242 0.257 - 1TET C21 24 4.292 2.656 0.372 - 1TET C22 25 4.370 2.708 0.475 - 1TET H1 26 4.115 2.850 0.652 - 1TET H2 27 3.990 2.765 0.480 - 1TET H3 28 3.854 2.708 0.015 - 1TET H4 29 3.763 2.327 0.067 - 1TET H5 30 3.876 2.264 -0.063 - 1TET H6 31 3.715 2.310 -0.102 - 1TET H7 32 4.028 2.328 0.099 - 1TET H8 33 4.164 2.433 0.284 - 1TET H9 34 4.210 2.885 0.240 - 1TET H10 35 4.212 3.139 0.241 - 1TET H11 36 4.015 3.263 0.178 - 1TET H12 37 3.794 2.888 0.140 - 1TET H13 38 3.689 3.083 0.116 - 1TET H14 39 3.793 3.345 0.026 - 1TET H15 40 3.793 3.323 0.279 - 1TET H16 41 3.714 3.183 0.348 - 1TET H17 42 3.621 3.281 0.249 - 1TET H18 43 4.338 2.589 0.300 - 1TET H19 44 4.478 2.709 0.465 - 2TET C23 45 3.733 3.205 -0.123 - 2TET O3 46 3.710 3.087 -0.126 - 2TET C24 47 3.721 3.287 -0.240 - 2TET C25 48 3.767 3.421 -0.246 - 2TET C26 49 3.751 3.497 -0.362 - 2TET C27 50 3.690 3.449 -0.476 - 2TET C28 51 3.678 3.533 -0.594 - 2TET C29 52 3.782 3.609 -0.648 - 2TET C30 53 3.754 3.705 -0.753 - 2TET C31 54 3.628 3.722 -0.805 - 2TET O4 55 3.604 3.827 -0.889 - 2TET C32 56 3.478 3.833 -0.954 - 2TET C33 57 3.526 3.639 -0.758 - 2TET C34 58 3.553 3.548 -0.659 - 2TET C35 59 3.932 3.596 -0.606 - 2TET C36 60 3.982 3.465 -0.586 - 2TET C37 61 4.113 3.440 -0.565 - 2TET C38 62 4.204 3.549 -0.554 - 2TET C39 63 4.159 3.681 -0.582 - 2TET C40 64 4.020 3.704 -0.602 - 2TET C41 65 4.262 3.795 -0.579 - 2TET N2 66 4.253 3.861 -0.452 - 2TET C42 67 4.238 3.906 -0.682 - 2TET C43 68 3.643 3.312 -0.479 - 2TET C44 69 3.655 3.237 -0.358 - 2TET H20 70 3.802 3.468 -0.154 - 2TET H21 71 3.776 3.602 -0.352 - 2TET H22 72 3.835 3.764 -0.796 - 2TET H23 73 3.398 3.861 -0.885 - 2TET H24 74 3.453 3.737 -0.998 - 2TET H25 75 3.474 3.910 -1.032 - 2TET H26 76 3.423 3.641 -0.794 - 2TET H27 77 3.468 3.485 -0.634 - 2TET H28 78 3.920 3.377 -0.599 - 2TET H29 79 4.148 3.338 -0.553 - 2TET H30 80 4.309 3.521 -0.541 - 2TET H31 81 3.977 3.801 -0.625 - 2TET H32 82 4.360 3.750 -0.595 - 2TET H33 83 4.158 3.874 -0.415 - 2TET H34 84 4.298 3.996 -0.666 - 2TET H35 85 4.135 3.945 -0.680 - 2TET H36 86 4.264 3.867 -0.781 - 2TET H37 87 3.591 3.274 -0.566 - 2TET H38 88 3.630 3.132 -0.362 - 3TET C45 89 4.354 3.937 -0.392 - 3TET O5 90 4.457 3.956 -0.450 - 3TET C46 91 4.340 3.998 -0.253 - 3TET C47 92 4.218 3.977 -0.184 - 3TET C48 93 4.212 4.013 -0.049 - 3TET C49 94 4.321 4.080 0.010 - 3TET C50 95 4.322 4.115 0.153 - 3TET C51 96 4.270 4.030 0.259 - 3TET C52 97 4.262 4.079 0.388 - 3TET C53 98 4.295 4.209 0.422 - 3TET O6 99 4.292 4.248 0.552 - 3TET C54 100 4.284 4.386 0.570 - 3TET C55 101 4.337 4.294 0.320 - 3TET C56 102 4.351 4.247 0.186 - 3TET C57 103 4.249 3.883 0.239 - 3TET C58 104 4.347 3.801 0.182 - 3TET C59 105 4.323 3.661 0.166 - 3TET C60 106 4.206 3.603 0.208 - 3TET C61 107 4.105 3.683 0.260 - 3TET C62 108 4.127 3.823 0.270 - 3TET C63 109 3.962 3.628 0.288 - 3TET N3 110 3.857 3.690 0.207 - 3TET C64 111 3.935 3.650 0.434 - 3TET C65 112 4.434 4.111 -0.064 - 3TET C66 113 4.447 4.063 -0.192 - 3TET H39 114 4.133 3.926 -0.228 - 3TET H40 115 4.121 3.993 0.006 - 3TET H41 116 4.216 4.017 0.466 - 3TET H42 117 4.205 4.431 0.510 - 3TET H43 118 4.380 4.433 0.551 - 3TET H44 119 4.257 4.409 0.673 - 3TET H45 120 4.370 4.395 0.342 - 3TET H46 121 4.364 4.323 0.109 - 3TET H47 122 4.436 3.852 0.145 - 3TET H48 123 4.395 3.603 0.109 - 3TET H49 124 4.194 3.497 0.191 - 3TET H50 125 4.041 3.876 0.309 - 3TET H51 126 3.958 3.519 0.283 - 3TET H52 127 3.808 3.771 0.244 - 3TET H53 128 4.006 3.593 0.496 - 3TET H54 129 3.833 3.622 0.462 - 3TET H55 130 3.945 3.754 0.464 - 3TET H56 131 4.516 4.160 -0.012 - 3TET H57 132 4.537 4.080 -0.250 - 4TET C67 133 3.798 3.627 0.100 - 4TET O7 134 3.826 3.511 0.086 - 4TET C68 135 3.703 3.687 0.007 - 4TET C69 136 3.590 3.619 -0.049 - 4TET C70 137 3.508 3.681 -0.136 - 4TET C71 138 3.531 3.813 -0.175 - 4TET C72 139 3.453 3.876 -0.285 - 4TET C73 140 3.422 4.014 -0.297 - 4TET C74 141 3.358 4.061 -0.409 - 4TET C75 142 3.314 3.979 -0.513 - 4TET O8 143 3.258 4.035 -0.628 - 4TET C76 144 3.162 3.963 -0.694 - 4TET C77 145 3.343 3.838 -0.502 - 4TET C78 146 3.416 3.789 -0.391 - 4TET C79 147 3.457 4.112 -0.190 - 4TET C80 148 3.518 4.237 -0.220 - 4TET C81 149 3.547 4.321 -0.112 - 4TET C82 150 3.513 4.292 0.017 - 4TET C83 151 3.452 4.172 0.051 - 4TET C84 152 3.417 4.081 -0.054 - 4TET C85 153 3.423 4.147 0.195 - 4TET N4 154 3.507 4.031 0.230 - 4TET C86 155 3.276 4.132 0.232 - 4TET C87 156 3.652 3.876 -0.136 - 4TET C88 157 3.733 3.815 -0.041 - 4TET H58 158 3.582 3.515 -0.019 - 4TET H59 159 3.425 3.623 -0.174 - 4TET H60 160 3.340 4.167 -0.417 - 4TET H61 161 3.109 4.027 -0.766 - 4TET H62 162 3.088 3.924 -0.625 - 4TET H63 163 3.202 3.878 -0.748 - 4TET H64 164 3.324 3.766 -0.581 - 4TET H65 165 3.435 3.682 -0.397 - 4TET H66 166 3.550 4.269 -0.319 - 4TET H67 167 3.600 4.415 -0.129 - 4TET H68 168 3.543 4.359 0.097 - 4TET H69 169 3.359 3.993 -0.030 - 4TET H70 170 3.453 4.232 0.256 - 4TET H71 171 3.489 3.943 0.182 - 4TET H72 172 3.222 4.206 0.172 - 4TET H73 173 3.256 4.138 0.340 - 4TET H74 174 3.248 4.029 0.206 - 4TET H75 175 3.676 3.975 -0.175 - 4TET H76 176 3.826 3.866 -0.017 - 5CAP C89 177 4.613 2.883 0.763 - 5CAP O9 178 4.525 2.800 0.687 - 5CAP H77 179 4.595 2.988 0.741 - 5CAP H78 180 4.716 2.852 0.743 - 5CAP H79 181 4.602 2.869 0.871 - 6CAP C90 182 3.851 4.098 0.446 - 6CAP C91 183 3.824 4.181 0.320 - 6CAP C92 184 3.925 4.149 0.211 - 6CAP C93 185 3.854 4.327 0.356 - 6CAP O10 186 3.689 4.174 0.273 - 6CAP C94 187 3.639 4.049 0.253 - 6CAP O11 188 3.697 3.940 0.247 - 6CAP H80 189 3.853 3.992 0.422 - 6CAP H81 190 3.777 4.115 0.524 - 6CAP H82 191 3.949 4.126 0.485 - 6CAP H83 192 3.915 4.042 0.192 - 6CAP H84 193 4.027 4.165 0.243 - 6CAP H85 194 3.907 4.211 0.123 - 6CAP H86 195 3.959 4.343 0.379 - 6CAP H87 196 3.826 4.388 0.270 - 6CAP H88 197 3.791 4.350 0.442 - 4.32706 4.32706 4.32706 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136600.0 - 197 - 1TET C1 1 4.157 2.779 0.798 - 1TET O1 2 4.260 2.787 0.864 - 1TET C2 3 4.177 2.776 0.649 - 1TET C3 4 4.302 2.779 0.583 - 1TET C4 5 4.307 2.792 0.445 - 1TET C5 6 4.191 2.796 0.366 - 1TET C6 7 4.198 2.814 0.223 - 1TET C7 8 4.124 2.908 0.151 - 1TET C8 9 4.143 2.910 0.014 - 1TET C9 10 4.226 2.822 -0.053 - 1TET O2 11 4.239 2.827 -0.189 - 1TET C10 12 4.194 2.938 -0.263 - 1TET C11 13 4.292 2.723 0.015 - 1TET C12 14 4.279 2.717 0.153 - 1TET C13 15 4.038 3.012 0.211 - 1TET C14 16 4.091 3.087 0.314 - 1TET C15 17 4.015 3.192 0.361 - 1TET C16 18 3.885 3.216 0.312 - 1TET C17 19 3.831 3.142 0.202 - 1TET C18 20 3.911 3.035 0.160 - 1TET C19 21 3.685 3.158 0.152 - 1TET N1 22 3.683 3.233 0.031 - 1TET C20 23 3.599 3.230 0.248 - 1TET C21 24 4.069 2.798 0.431 - 1TET C22 25 4.062 2.793 0.572 - 1TET H1 26 4.389 2.764 0.647 - 1TET H2 27 4.405 2.805 0.401 - 1TET H3 28 4.086 2.989 -0.035 - 1TET H4 29 4.239 3.030 -0.222 - 1TET H5 30 4.086 2.952 -0.263 - 1TET H6 31 4.226 2.931 -0.368 - 1TET H7 32 4.365 2.657 -0.033 - 1TET H8 33 4.333 2.635 0.199 - 1TET H9 34 4.191 3.067 0.351 - 1TET H10 35 4.057 3.256 0.439 - 1TET H11 36 3.833 3.299 0.361 - 1TET H12 37 3.869 2.965 0.088 - 1TET H13 38 3.650 3.056 0.134 - 1TET H14 39 3.714 3.329 0.037 - 1TET H15 40 3.637 3.332 0.257 - 1TET H16 41 3.598 3.179 0.346 - 1TET H17 42 3.495 3.238 0.216 - 1TET H18 43 3.970 2.803 0.385 - 1TET H19 44 3.965 2.801 0.620 - 2TET C23 45 3.615 3.200 -0.081 - 2TET O3 46 3.545 3.099 -0.069 - 2TET C24 47 3.624 3.277 -0.206 - 2TET C25 48 3.720 3.380 -0.221 - 2TET C26 49 3.728 3.454 -0.341 - 2TET C27 50 3.639 3.431 -0.446 - 2TET C28 51 3.637 3.515 -0.572 - 2TET C29 52 3.753 3.552 -0.654 - 2TET C30 53 3.731 3.619 -0.770 - 2TET C31 54 3.607 3.672 -0.810 - 2TET O4 55 3.606 3.742 -0.927 - 2TET C32 56 3.535 3.867 -0.919 - 2TET C33 57 3.502 3.651 -0.728 - 2TET C34 58 3.516 3.568 -0.612 - 2TET C35 59 3.887 3.497 -0.628 - 2TET C36 60 3.905 3.362 -0.593 - 2TET C37 61 4.036 3.318 -0.564 - 2TET C38 62 4.143 3.405 -0.588 - 2TET C39 63 4.125 3.535 -0.633 - 2TET C40 64 3.997 3.580 -0.643 - 2TET C41 65 4.237 3.630 -0.655 - 2TET N2 66 4.241 3.713 -0.537 - 2TET C42 67 4.228 3.713 -0.786 - 2TET C43 68 3.557 3.316 -0.438 - 2TET C44 69 3.548 3.242 -0.320 - 2TET H20 70 3.781 3.405 -0.136 - 2TET H21 71 3.802 3.533 -0.341 - 2TET H22 72 3.811 3.638 -0.841 - 2TET H23 73 3.566 3.929 -1.004 - 2TET H24 74 3.556 3.913 -0.822 - 2TET H25 75 3.427 3.853 -0.919 - 2TET H26 76 3.401 3.685 -0.750 - 2TET H27 77 3.422 3.543 -0.566 - 2TET H28 78 3.823 3.293 -0.582 - 2TET H29 79 4.049 3.223 -0.516 - 2TET H30 80 4.241 3.363 -0.572 - 2TET H31 81 3.985 3.687 -0.661 - 2TET H32 82 4.323 3.565 -0.671 - 2TET H33 83 4.155 3.749 -0.499 - 2TET H34 84 4.313 3.781 -0.787 - 2TET H35 85 4.137 3.774 -0.797 - 2TET H36 86 4.233 3.643 -0.870 - 2TET H37 87 3.494 3.292 -0.523 - 2TET H38 88 3.488 3.152 -0.317 - 3TET C45 89 4.359 3.745 -0.472 - 3TET O5 90 4.467 3.711 -0.522 - 3TET C46 91 4.361 3.832 -0.350 - 3TET C47 92 4.242 3.856 -0.277 - 3TET C48 93 4.242 3.925 -0.154 - 3TET C49 94 4.354 3.987 -0.101 - 3TET C50 95 4.351 4.047 0.029 - 3TET C51 96 4.307 3.978 0.142 - 3TET C52 97 4.310 4.040 0.266 - 3TET C53 98 4.362 4.174 0.279 - 3TET O6 99 4.375 4.245 0.393 - 3TET C54 100 4.304 4.204 0.511 - 3TET C55 101 4.403 4.244 0.170 - 3TET C56 102 4.408 4.180 0.042 - 3TET C57 103 4.277 3.836 0.147 - 3TET C58 104 4.369 3.747 0.106 - 3TET C59 105 4.342 3.609 0.110 - 3TET C60 106 4.217 3.563 0.153 - 3TET C61 107 4.120 3.656 0.191 - 3TET C62 108 4.150 3.793 0.193 - 3TET C63 109 3.985 3.612 0.233 - 3TET N3 110 3.880 3.687 0.173 - 3TET C64 111 3.969 3.624 0.384 - 3TET C65 112 4.474 3.972 -0.183 - 3TET C66 113 4.479 3.888 -0.298 - 3TET H39 114 4.146 3.809 -0.299 - 3TET H40 115 4.150 3.924 -0.097 - 3TET H41 116 4.291 3.981 0.355 - 3TET H42 117 4.285 4.285 0.582 - 3TET H43 118 4.373 4.132 0.558 - 3TET H44 119 4.212 4.151 0.489 - 3TET H45 120 4.438 4.344 0.189 - 3TET H46 121 4.432 4.233 -0.049 - 3TET H47 122 4.465 3.779 0.066 - 3TET H48 123 4.421 3.539 0.081 - 3TET H49 124 4.199 3.456 0.158 - 3TET H50 125 4.082 3.873 0.224 - 3TET H51 126 3.981 3.507 0.204 - 3TET H52 127 3.896 3.788 0.167 - 3TET H53 128 3.870 3.588 0.413 - 3TET H54 129 3.977 3.728 0.416 - 3TET H55 130 4.043 3.566 0.440 - 3TET H56 131 4.573 4.001 -0.146 - 3TET H57 132 4.574 3.878 -0.349 - 4TET C67 133 3.784 3.628 0.097 - 4TET O7 134 3.762 3.510 0.104 - 4TET C68 135 3.701 3.711 0.001 - 4TET C69 136 3.568 3.675 -0.019 - 4TET C70 137 3.495 3.742 -0.113 - 4TET C71 138 3.541 3.859 -0.181 - 4TET C72 139 3.460 3.926 -0.281 - 4TET C73 140 3.443 4.071 -0.285 - 4TET C74 141 3.392 4.131 -0.403 - 4TET C75 142 3.333 4.049 -0.506 - 4TET O8 143 3.276 4.117 -0.611 - 4TET C76 144 3.237 4.044 -0.728 - 4TET C77 145 3.334 3.909 -0.485 - 4TET C78 146 3.395 3.852 -0.379 - 4TET C79 147 3.503 4.156 -0.190 - 4TET C80 148 3.579 4.268 -0.226 - 4TET C81 149 3.642 4.346 -0.127 - 4TET C82 150 3.620 4.314 0.006 - 4TET C83 151 3.543 4.209 0.045 - 4TET C84 152 3.483 4.134 -0.053 - 4TET C85 153 3.522 4.178 0.195 - 4TET N4 154 3.580 4.045 0.222 - 4TET C86 155 3.381 4.188 0.246 - 4TET C87 156 3.669 3.894 -0.152 - 4TET C88 157 3.748 3.825 -0.061 - 4TET H58 158 3.525 3.593 0.037 - 4TET H59 159 3.392 3.716 -0.136 - 4TET H60 160 3.388 4.239 -0.410 - 4TET H61 161 3.132 4.018 -0.715 - 4TET H62 162 3.307 3.963 -0.751 - 4TET H63 163 3.242 4.110 -0.814 - 4TET H64 164 3.282 3.843 -0.554 - 4TET H65 165 3.391 3.745 -0.363 - 4TET H66 166 3.609 4.293 -0.327 - 4TET H67 167 3.707 4.432 -0.142 - 4TET H68 168 3.670 4.379 0.079 - 4TET H69 169 3.424 4.048 -0.022 - 4TET H70 170 3.585 4.247 0.252 - 4TET H71 171 3.582 3.976 0.148 - 4TET H72 172 3.381 4.214 0.352 - 4TET H73 173 3.318 4.098 0.245 - 4TET H74 174 3.328 4.270 0.195 - 4TET H75 175 3.715 3.976 -0.208 - 4TET H76 176 3.848 3.865 -0.044 - 5CAP C89 177 4.019 2.777 0.986 - 5CAP O9 178 4.030 2.775 0.849 - 5CAP H77 179 4.049 2.872 1.031 - 5CAP H78 180 4.081 2.702 1.036 - 5CAP H79 181 3.917 2.763 1.025 - 6CAP C90 182 3.927 4.063 0.469 - 6CAP C91 183 3.787 4.088 0.526 - 6CAP C92 184 3.792 4.218 0.610 - 6CAP C93 185 3.750 3.966 0.617 - 6CAP O10 186 3.687 4.117 0.426 - 6CAP C94 187 3.676 4.023 0.319 - 6CAP O11 188 3.739 3.918 0.299 - 6CAP H80 189 4.002 4.069 0.550 - 6CAP H81 190 3.958 4.139 0.398 - 6CAP H82 191 3.934 3.963 0.423 - 6CAP H83 192 3.689 4.224 0.647 - 6CAP H84 193 3.810 4.309 0.553 - 6CAP H85 194 3.861 4.213 0.695 - 6CAP H86 195 3.819 3.960 0.703 - 6CAP H87 196 3.647 3.966 0.657 - 6CAP H88 197 3.765 3.870 0.566 - 4.32763 4.32763 4.32763 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 137400.0 - 197 - 1TET C1 1 4.378 2.935 0.743 - 1TET O1 2 4.302 2.987 0.829 - 1TET C2 3 4.312 2.859 0.628 - 1TET C3 4 4.172 2.837 0.628 - 1TET C4 5 4.111 2.778 0.514 - 1TET C5 6 4.188 2.721 0.413 - 1TET C6 7 4.129 2.649 0.305 - 1TET C7 8 4.064 2.716 0.197 - 1TET C8 9 4.005 2.636 0.093 - 1TET C9 10 4.013 2.499 0.094 - 1TET O2 11 3.948 2.426 -0.003 - 1TET C10 12 3.995 2.288 -0.024 - 1TET C11 13 4.079 2.443 0.204 - 1TET C12 14 4.137 2.513 0.307 - 1TET C13 15 4.050 2.862 0.174 - 1TET C14 16 4.166 2.938 0.171 - 1TET C15 17 4.159 3.076 0.147 - 1TET C16 18 4.037 3.137 0.120 - 1TET C17 19 3.920 3.063 0.134 - 1TET C18 20 3.927 2.925 0.158 - 1TET C19 21 3.781 3.123 0.122 - 1TET N1 22 3.769 3.198 -0.005 - 1TET C20 23 3.750 3.222 0.232 - 1TET C21 24 4.326 2.726 0.428 - 1TET C22 25 4.388 2.792 0.531 - 1TET H1 26 4.112 2.867 0.713 - 1TET H2 27 4.003 2.770 0.508 - 1TET H3 28 3.952 2.696 0.019 - 1TET H4 29 3.952 2.244 -0.114 - 1TET H5 30 3.956 2.231 0.062 - 1TET H6 31 4.104 2.280 -0.015 - 1TET H7 32 4.087 2.335 0.209 - 1TET H8 33 4.180 2.465 0.395 - 1TET H9 34 4.260 2.886 0.177 - 1TET H10 35 4.257 3.123 0.145 - 1TET H11 36 4.033 3.242 0.098 - 1TET H12 37 3.836 2.866 0.153 - 1TET H13 38 3.698 3.053 0.114 - 1TET H14 39 3.788 3.296 0.008 - 1TET H15 40 3.748 3.163 0.325 - 1TET H16 41 3.645 3.245 0.212 - 1TET H17 42 3.812 3.312 0.242 - 1TET H18 43 4.385 2.676 0.353 - 1TET H19 44 4.496 2.790 0.541 - 2TET C23 45 3.714 3.146 -0.123 - 2TET O3 46 3.665 3.031 -0.128 - 2TET C24 47 3.700 3.246 -0.236 - 2TET C25 48 3.753 3.373 -0.244 - 2TET C26 49 3.729 3.461 -0.347 - 2TET C27 50 3.658 3.422 -0.457 - 2TET C28 51 3.636 3.516 -0.575 - 2TET C29 52 3.742 3.562 -0.654 - 2TET C30 53 3.709 3.641 -0.762 - 2TET C31 54 3.575 3.673 -0.798 - 2TET O4 55 3.561 3.747 -0.909 - 2TET C32 56 3.429 3.764 -0.959 - 2TET C33 57 3.470 3.623 -0.714 - 2TET C34 58 3.499 3.539 -0.606 - 2TET C35 59 3.884 3.533 -0.630 - 2TET C36 60 3.928 3.401 -0.623 - 2TET C37 61 4.067 3.381 -0.620 - 2TET C38 62 4.156 3.486 -0.636 - 2TET C39 63 4.119 3.621 -0.641 - 2TET C40 64 3.977 3.646 -0.641 - 2TET C41 65 4.229 3.730 -0.641 - 2TET N2 66 4.234 3.796 -0.507 - 2TET C42 67 4.217 3.829 -0.755 - 2TET C43 68 3.604 3.292 -0.459 - 2TET C44 69 3.627 3.203 -0.355 - 2TET H20 70 3.799 3.423 -0.159 - 2TET H21 71 3.776 3.558 -0.335 - 2TET H22 72 3.793 3.674 -0.823 - 2TET H23 73 3.351 3.805 -0.893 - 2TET H24 74 3.401 3.666 -0.998 - 2TET H25 75 3.421 3.827 -1.048 - 2TET H26 76 3.364 3.641 -0.733 - 2TET H27 77 3.416 3.492 -0.556 - 2TET H28 78 3.850 3.326 -0.616 - 2TET H29 79 4.101 3.279 -0.610 - 2TET H30 80 4.256 3.447 -0.649 - 2TET H31 81 3.938 3.746 -0.658 - 2TET H32 82 4.325 3.679 -0.648 - 2TET H33 83 4.160 3.782 -0.439 - 2TET H34 84 4.293 3.909 -0.755 - 2TET H35 85 4.125 3.887 -0.758 - 2TET H36 86 4.223 3.777 -0.852 - 2TET H37 87 3.555 3.259 -0.550 - 2TET H38 88 3.592 3.101 -0.367 - 3TET C45 89 4.325 3.888 -0.469 - 3TET O5 90 4.427 3.908 -0.540 - 3TET C46 91 4.318 3.940 -0.333 - 3TET C47 92 4.199 3.934 -0.267 - 3TET C48 93 4.192 3.986 -0.134 - 3TET C49 94 4.303 4.041 -0.069 - 3TET C50 95 4.291 4.093 0.071 - 3TET C51 96 4.246 4.016 0.178 - 3TET C52 97 4.238 4.070 0.308 - 3TET C53 98 4.281 4.202 0.334 - 3TET O6 99 4.278 4.266 0.458 - 3TET C54 100 4.246 4.191 0.575 - 3TET C55 101 4.323 4.279 0.226 - 3TET C56 102 4.329 4.228 0.094 - 3TET C57 103 4.207 3.873 0.167 - 3TET C58 104 4.294 3.776 0.123 - 3TET C59 105 4.258 3.641 0.118 - 3TET C60 106 4.141 3.596 0.175 - 3TET C61 107 4.051 3.688 0.230 - 3TET C62 108 4.086 3.826 0.223 - 3TET C63 109 3.916 3.638 0.284 - 3TET N3 110 3.818 3.692 0.195 - 3TET C64 111 3.889 3.680 0.424 - 3TET C65 112 4.425 4.051 -0.141 - 3TET C66 113 4.434 4.004 -0.279 - 3TET H39 114 4.107 3.902 -0.315 - 3TET H40 115 4.089 3.993 -0.097 - 3TET H41 116 4.212 4.008 0.393 - 3TET H42 117 4.302 4.098 0.588 - 3TET H43 118 4.139 4.172 0.571 - 3TET H44 119 4.262 4.250 0.666 - 3TET H45 120 4.348 4.381 0.255 - 3TET H46 121 4.343 4.302 0.016 - 3TET H47 122 4.390 3.806 0.082 - 3TET H48 123 4.332 3.573 0.075 - 3TET H49 124 4.118 3.490 0.166 - 3TET H50 125 4.025 3.902 0.270 - 3TET H51 126 3.915 3.528 0.283 - 3TET H52 127 3.818 3.793 0.205 - 3TET H53 128 3.790 3.643 0.455 - 3TET H54 129 3.894 3.788 0.443 - 3TET H55 130 3.957 3.632 0.494 - 3TET H56 131 4.504 4.102 -0.089 - 3TET H57 132 4.529 4.017 -0.329 - 4TET C67 133 3.757 3.630 0.083 - 4TET O7 134 3.781 3.511 0.065 - 4TET C68 135 3.705 3.711 -0.029 - 4TET C69 136 3.613 3.665 -0.129 - 4TET C70 137 3.555 3.744 -0.225 - 4TET C71 138 3.597 3.885 -0.230 - 4TET C72 139 3.538 3.973 -0.336 - 4TET C73 140 3.503 4.109 -0.318 - 4TET C74 141 3.460 4.181 -0.429 - 4TET C75 142 3.445 4.123 -0.554 - 4TET O8 143 3.403 4.183 -0.669 - 4TET C76 144 3.357 4.315 -0.668 - 4TET C77 145 3.479 3.989 -0.567 - 4TET C78 146 3.526 3.917 -0.467 - 4TET C79 147 3.504 4.182 -0.196 - 4TET C80 148 3.549 4.317 -0.190 - 4TET C81 149 3.568 4.386 -0.066 - 4TET C82 150 3.530 4.322 0.053 - 4TET C83 151 3.476 4.192 0.053 - 4TET C84 152 3.471 4.129 -0.075 - 4TET C85 153 3.443 4.123 0.184 - 4TET N4 154 3.539 4.023 0.211 - 4TET C86 155 3.311 4.048 0.165 - 4TET C87 156 3.695 3.930 -0.147 - 4TET C88 157 3.747 3.845 -0.042 - 4TET H58 158 3.579 3.563 -0.110 - 4TET H59 159 3.477 3.703 -0.288 - 4TET H60 160 3.428 4.284 -0.418 - 4TET H61 161 3.271 4.328 -0.600 - 4TET H62 162 3.325 4.342 -0.769 - 4TET H63 163 3.437 4.384 -0.639 - 4TET H64 164 3.480 3.955 -0.669 - 4TET H65 165 3.551 3.813 -0.488 - 4TET H66 166 3.586 4.376 -0.272 - 4TET H67 167 3.605 4.488 -0.059 - 4TET H68 168 3.552 4.380 0.142 - 4TET H69 169 3.439 4.025 -0.078 - 4TET H70 170 3.419 4.188 0.269 - 4TET H71 171 3.558 3.957 0.134 - 4TET H72 172 3.274 4.011 0.262 - 4TET H73 173 3.320 3.963 0.098 - 4TET H74 174 3.229 4.107 0.122 - 4TET H75 175 3.749 4.022 -0.171 - 4TET H76 176 3.828 3.885 0.018 - 5CAP C89 177 4.575 3.042 0.829 - 5CAP O9 178 4.511 2.957 0.731 - 5CAP H77 179 4.596 3.143 0.793 - 5CAP H78 180 4.667 3.002 0.870 - 5CAP H79 181 4.515 3.049 0.920 - 6CAP C90 182 3.696 4.277 0.598 - 6CAP C91 183 3.721 4.147 0.512 - 6CAP C92 184 3.712 4.031 0.609 - 6CAP C93 185 3.866 4.149 0.454 - 6CAP O10 186 3.620 4.131 0.414 - 6CAP C94 187 3.629 4.033 0.315 - 6CAP O11 188 3.722 3.957 0.297 - 6CAP H80 189 3.695 4.368 0.536 - 6CAP H81 190 3.770 4.294 0.677 - 6CAP H82 191 3.598 4.272 0.647 - 6CAP H83 192 3.632 4.036 0.683 - 6CAP H84 193 3.809 4.018 0.660 - 6CAP H85 194 3.689 3.932 0.569 - 6CAP H86 195 3.859 4.190 0.352 - 6CAP H87 196 3.922 4.223 0.514 - 6CAP H88 197 3.922 4.056 0.447 - 4.32846 4.32846 4.32846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140800.0 - 197 - 1TET C1 1 4.429 2.733 0.652 - 1TET O1 2 4.538 2.678 0.657 - 1TET C2 3 4.333 2.704 0.536 - 1TET C3 4 4.364 2.616 0.427 - 1TET C4 5 4.275 2.592 0.323 - 1TET C5 6 4.152 2.656 0.317 - 1TET C6 7 4.045 2.623 0.220 - 1TET C7 8 3.976 2.725 0.152 - 1TET C8 9 3.880 2.684 0.058 - 1TET C9 10 3.831 2.555 0.049 - 1TET O2 11 3.730 2.532 -0.043 - 1TET C10 12 3.695 2.394 -0.063 - 1TET C11 13 3.901 2.455 0.122 - 1TET C12 14 4.004 2.491 0.207 - 1TET C13 15 4.000 2.872 0.150 - 1TET C14 16 4.127 2.922 0.141 - 1TET C15 17 4.151 3.057 0.133 - 1TET C16 18 4.047 3.148 0.137 - 1TET C17 19 3.916 3.104 0.153 - 1TET C18 20 3.892 2.965 0.153 - 1TET C19 21 3.804 3.205 0.171 - 1TET N1 22 3.791 3.276 0.044 - 1TET C20 23 3.841 3.297 0.291 - 1TET C21 24 4.128 2.750 0.417 - 1TET C22 25 4.215 2.772 0.523 - 1TET H1 26 4.459 2.567 0.413 - 1TET H2 27 4.300 2.517 0.248 - 1TET H3 28 3.829 2.763 0.003 - 1TET H4 29 3.634 2.355 0.020 - 1TET H5 30 3.779 2.326 -0.080 - 1TET H6 31 3.635 2.383 -0.153 - 1TET H7 32 3.873 2.352 0.114 - 1TET H8 33 4.056 2.417 0.267 - 1TET H9 34 4.220 2.866 0.131 - 1TET H10 35 4.252 3.097 0.122 - 1TET H11 36 4.071 3.254 0.128 - 1TET H12 37 3.788 2.936 0.149 - 1TET H13 38 3.710 3.155 0.193 - 1TET H14 39 3.834 3.368 0.036 - 1TET H15 40 3.755 3.363 0.311 - 1TET H16 41 3.929 3.357 0.265 - 1TET H17 42 3.847 3.234 0.380 - 1TET H18 43 4.038 2.811 0.409 - 1TET H19 44 4.182 2.846 0.595 - 2TET C23 45 3.728 3.230 -0.065 - 2TET O3 46 3.678 3.120 -0.052 - 2TET C24 47 3.714 3.303 -0.191 - 2TET C25 48 3.791 3.413 -0.226 - 2TET C26 49 3.783 3.482 -0.346 - 2TET C27 50 3.688 3.441 -0.439 - 2TET C28 51 3.673 3.509 -0.572 - 2TET C29 52 3.779 3.577 -0.642 - 2TET C30 53 3.744 3.659 -0.754 - 2TET C31 54 3.609 3.671 -0.791 - 2TET O4 55 3.595 3.758 -0.901 - 2TET C32 56 3.467 3.748 -0.961 - 2TET C33 57 3.507 3.602 -0.721 - 2TET C34 58 3.539 3.524 -0.609 - 2TET C35 59 3.921 3.554 -0.619 - 2TET C36 60 3.972 3.421 -0.603 - 2TET C37 61 4.108 3.397 -0.591 - 2TET C38 62 4.199 3.505 -0.611 - 2TET C39 63 4.148 3.638 -0.627 - 2TET C40 64 4.011 3.664 -0.631 - 2TET C41 65 4.253 3.758 -0.635 - 2TET N2 66 4.250 3.822 -0.510 - 2TET C42 67 4.237 3.856 -0.740 - 2TET C43 68 3.599 3.333 -0.402 - 2TET C44 69 3.613 3.267 -0.279 - 2TET H20 70 3.870 3.444 -0.159 - 2TET H21 71 3.859 3.557 -0.368 - 2TET H22 72 3.824 3.704 -0.811 - 2TET H23 73 3.462 3.816 -1.047 - 2TET H24 74 3.395 3.791 -0.892 - 2TET H25 75 3.439 3.644 -0.981 - 2TET H26 76 3.403 3.609 -0.750 - 2TET H27 77 3.457 3.478 -0.556 - 2TET H28 78 3.893 3.348 -0.592 - 2TET H29 79 4.143 3.295 -0.579 - 2TET H30 80 4.303 3.480 -0.597 - 2TET H31 81 3.971 3.764 -0.648 - 2TET H32 82 4.347 3.709 -0.660 - 2TET H33 83 4.165 3.858 -0.468 - 2TET H34 84 4.141 3.908 -0.725 - 2TET H35 85 4.235 3.809 -0.839 - 2TET H36 86 4.323 3.923 -0.745 - 2TET H37 87 3.522 3.292 -0.466 - 2TET H38 88 3.550 3.182 -0.256 - 3TET C45 89 4.368 3.842 -0.436 - 3TET O5 90 4.482 3.796 -0.477 - 3TET C46 91 4.350 3.912 -0.306 - 3TET C47 92 4.227 3.915 -0.231 - 3TET C48 93 4.207 3.991 -0.111 - 3TET C49 94 4.321 4.067 -0.063 - 3TET C50 95 4.308 4.148 0.061 - 3TET C51 96 4.267 4.092 0.184 - 3TET C52 97 4.245 4.174 0.292 - 3TET C53 98 4.278 4.308 0.290 - 3TET O6 99 4.263 4.375 0.409 - 3TET C54 100 4.216 4.508 0.401 - 3TET C55 101 4.325 4.362 0.170 - 3TET C56 102 4.339 4.285 0.055 - 3TET C57 103 4.249 3.944 0.206 - 3TET C58 104 4.360 3.855 0.172 - 3TET C59 105 4.350 3.712 0.188 - 3TET C60 106 4.229 3.663 0.229 - 3TET C61 107 4.120 3.743 0.266 - 3TET C62 108 4.131 3.883 0.256 - 3TET C63 109 3.994 3.679 0.316 - 3TET N3 110 3.885 3.717 0.236 - 3TET C64 111 3.965 3.714 0.459 - 3TET C65 112 4.439 4.077 -0.144 - 3TET C66 113 4.454 3.996 -0.255 - 3TET H39 114 4.139 3.860 -0.265 - 3TET H40 115 4.113 3.998 -0.058 - 3TET H41 116 4.217 4.122 0.383 - 3TET H42 117 4.114 4.507 0.360 - 3TET H43 118 4.271 4.568 0.328 - 3TET H44 119 4.218 4.555 0.499 - 3TET H45 120 4.371 4.460 0.169 - 3TET H46 121 4.384 4.322 -0.037 - 3TET H47 122 4.460 3.883 0.143 - 3TET H48 123 4.436 3.649 0.165 - 3TET H49 124 4.227 3.555 0.245 - 3TET H50 125 4.052 3.946 0.296 - 3TET H51 126 4.008 3.572 0.304 - 3TET H52 127 3.822 3.794 0.260 - 3TET H53 128 3.878 3.659 0.496 - 3TET H54 129 3.951 3.822 0.471 - 3TET H55 130 4.049 3.674 0.517 - 3TET H56 131 4.531 4.123 -0.112 - 3TET H57 132 4.550 3.995 -0.306 - 4TET C67 133 3.862 3.661 0.111 - 4TET O7 134 3.913 3.556 0.069 - 4TET C68 135 3.769 3.728 0.016 - 4TET C69 136 3.671 3.654 -0.051 - 4TET C70 137 3.598 3.714 -0.150 - 4TET C71 138 3.610 3.853 -0.182 - 4TET C72 139 3.526 3.905 -0.289 - 4TET C73 140 3.475 4.039 -0.297 - 4TET C74 141 3.409 4.092 -0.412 - 4TET C75 142 3.383 4.010 -0.517 - 4TET O8 143 3.326 4.068 -0.623 - 4TET C76 144 3.265 3.988 -0.726 - 4TET C77 145 3.432 3.880 -0.515 - 4TET C78 146 3.506 3.825 -0.405 - 4TET C79 147 3.489 4.133 -0.184 - 4TET C80 148 3.537 4.265 -0.210 - 4TET C81 149 3.548 4.355 -0.110 - 4TET C82 150 3.521 4.317 0.025 - 4TET C83 151 3.480 4.186 0.051 - 4TET C84 152 3.455 4.104 -0.055 - 4TET C85 153 3.464 4.146 0.200 - 4TET N4 154 3.557 4.038 0.207 - 4TET C86 155 3.328 4.080 0.232 - 4TET C87 156 3.702 3.927 -0.108 - 4TET C88 157 3.779 3.862 -0.014 - 4TET H58 158 3.661 3.547 -0.033 - 4TET H59 159 3.532 3.654 -0.212 - 4TET H60 160 3.364 4.190 -0.407 - 4TET H61 161 3.337 3.957 -0.803 - 4TET H62 162 3.187 4.047 -0.774 - 4TET H63 163 3.219 3.901 -0.680 - 4TET H64 164 3.423 3.810 -0.598 - 4TET H65 165 3.542 3.723 -0.411 - 4TET H66 166 3.565 4.295 -0.311 - 4TET H67 167 3.585 4.454 -0.134 - 4TET H68 168 3.531 4.386 0.108 - 4TET H69 169 3.423 4.002 -0.033 - 4TET H70 170 3.481 4.233 0.264 - 4TET H71 171 3.550 3.958 0.144 - 4TET H72 172 3.325 4.057 0.339 - 4TET H73 173 3.304 3.988 0.177 - 4TET H74 174 3.245 4.148 0.212 - 4TET H75 175 3.715 4.035 -0.119 - 4TET H76 176 3.846 3.926 0.043 - 5CAP C89 177 4.458 2.861 0.853 - 5CAP O9 178 4.380 2.824 0.740 - 5CAP H77 179 4.453 2.777 0.923 - 5CAP H78 180 4.431 2.956 0.900 - 5CAP H79 181 4.561 2.876 0.819 - 6CAP C90 182 3.882 4.138 0.475 - 6CAP C91 183 3.737 4.121 0.519 - 6CAP C92 184 3.691 4.242 0.600 - 6CAP C93 185 3.713 4.000 0.609 - 6CAP O10 186 3.644 4.126 0.407 - 6CAP C94 187 3.652 4.031 0.311 - 6CAP O11 188 3.734 3.943 0.303 - 6CAP H80 189 3.928 4.042 0.454 - 6CAP H81 190 3.945 4.185 0.550 - 6CAP H82 191 3.881 4.209 0.391 - 6CAP H83 192 3.721 4.338 0.558 - 6CAP H84 193 3.727 4.234 0.702 - 6CAP H85 194 3.582 4.246 0.609 - 6CAP H86 195 3.608 4.009 0.640 - 6CAP H87 196 3.734 3.909 0.552 - 6CAP H88 197 3.774 4.009 0.699 - 4.31211 4.31211 4.31211 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 141400.0 - 197 - 1TET C1 1 3.748 2.880 0.688 - 1TET O1 2 3.790 2.977 0.752 - 1TET C2 3 3.837 2.832 0.576 - 1TET C3 4 3.963 2.891 0.550 - 1TET C4 5 4.047 2.839 0.453 - 1TET C5 6 4.000 2.738 0.368 - 1TET C6 7 4.083 2.684 0.258 - 1TET C7 8 4.153 2.771 0.171 - 1TET C8 9 4.242 2.719 0.085 - 1TET C9 10 4.262 2.581 0.077 - 1TET O2 11 4.349 2.526 -0.017 - 1TET C10 12 4.337 2.575 -0.151 - 1TET C11 13 4.202 2.492 0.167 - 1TET C12 14 4.112 2.547 0.256 - 1TET C13 15 4.122 2.921 0.168 - 1TET C14 16 4.224 3.017 0.176 - 1TET C15 17 4.198 3.157 0.176 - 1TET C16 18 4.064 3.200 0.168 - 1TET C17 19 3.961 3.104 0.168 - 1TET C18 20 3.986 2.964 0.163 - 1TET C19 21 3.817 3.155 0.171 - 1TET N1 22 3.791 3.224 0.051 - 1TET C20 23 3.793 3.247 0.287 - 1TET C21 24 3.878 2.682 0.391 - 1TET C22 25 3.801 2.724 0.493 - 1TET H1 26 3.993 2.969 0.619 - 1TET H2 27 4.145 2.881 0.437 - 1TET H3 28 4.297 2.789 0.023 - 1TET H4 29 4.237 2.610 -0.176 - 1TET H5 30 4.357 2.486 -0.212 - 1TET H6 31 4.405 2.660 -0.169 - 1TET H7 32 4.229 2.386 0.172 - 1TET H8 33 4.067 2.496 0.340 - 1TET H9 34 4.327 2.987 0.182 - 1TET H10 35 4.275 3.233 0.168 - 1TET H11 36 4.045 3.306 0.175 - 1TET H12 37 3.909 2.887 0.151 - 1TET H13 38 3.754 3.067 0.187 - 1TET H14 39 3.856 3.301 0.032 - 1TET H15 40 3.840 3.343 0.264 - 1TET H16 41 3.841 3.218 0.380 - 1TET H17 42 3.685 3.257 0.303 - 1TET H18 43 3.838 2.603 0.328 - 1TET H19 44 3.703 2.680 0.496 - 2TET C23 45 3.731 3.170 -0.061 - 2TET O3 46 3.659 3.068 -0.049 - 2TET C24 47 3.713 3.253 -0.185 - 2TET C25 48 3.798 3.356 -0.216 - 2TET C26 49 3.783 3.433 -0.334 - 2TET C27 50 3.682 3.403 -0.427 - 2TET C28 51 3.653 3.483 -0.547 - 2TET C29 52 3.758 3.527 -0.634 - 2TET C30 53 3.724 3.605 -0.743 - 2TET C31 54 3.591 3.635 -0.770 - 2TET O4 55 3.554 3.719 -0.872 - 2TET C32 56 3.476 3.830 -0.830 - 2TET C33 57 3.489 3.583 -0.693 - 2TET C34 58 3.518 3.506 -0.579 - 2TET C35 59 3.900 3.496 -0.625 - 2TET C36 60 3.949 3.365 -0.595 - 2TET C37 61 4.088 3.333 -0.598 - 2TET C38 62 4.180 3.438 -0.624 - 2TET C39 63 4.136 3.561 -0.654 - 2TET C40 64 3.997 3.591 -0.657 - 2TET C41 65 4.233 3.678 -0.681 - 2TET N2 66 4.211 3.774 -0.571 - 2TET C42 67 4.214 3.735 -0.825 - 2TET C43 68 3.593 3.300 -0.392 - 2TET C44 69 3.616 3.225 -0.279 - 2TET H20 70 3.883 3.379 -0.151 - 2TET H21 71 3.857 3.511 -0.351 - 2TET H22 72 3.800 3.650 -0.807 - 2TET H23 73 3.530 3.881 -0.749 - 2TET H24 74 3.377 3.791 -0.806 - 2TET H25 75 3.470 3.903 -0.910 - 2TET H26 76 3.385 3.601 -0.719 - 2TET H27 77 3.438 3.480 -0.511 - 2TET H28 78 3.882 3.284 -0.570 - 2TET H29 79 4.124 3.235 -0.573 - 2TET H30 80 4.287 3.421 -0.617 - 2TET H31 81 3.959 3.692 -0.675 - 2TET H32 82 4.335 3.639 -0.669 - 2TET H33 83 4.148 3.739 -0.499 - 2TET H34 84 4.280 3.821 -0.839 - 2TET H35 85 4.110 3.765 -0.838 - 2TET H36 86 4.242 3.661 -0.900 - 2TET H37 87 3.515 3.272 -0.462 - 2TET H38 88 3.544 3.146 -0.259 - 3TET C45 89 4.302 3.872 -0.534 - 3TET O5 90 4.400 3.891 -0.611 - 3TET C46 91 4.290 3.950 -0.409 - 3TET C47 92 4.392 4.045 -0.371 - 3TET C48 93 4.394 4.115 -0.251 - 3TET C49 94 4.293 4.090 -0.160 - 3TET C50 95 4.306 4.152 -0.031 - 3TET C51 96 4.293 4.080 0.091 - 3TET C52 97 4.289 4.151 0.210 - 3TET C53 98 4.300 4.292 0.216 - 3TET O6 99 4.293 4.354 0.337 - 3TET C54 100 4.277 4.497 0.337 - 3TET C55 101 4.323 4.364 0.098 - 3TET C56 102 4.320 4.294 -0.025 - 3TET C57 103 4.290 3.928 0.096 - 3TET C58 104 4.390 3.857 0.028 - 3TET C59 105 4.392 3.714 0.017 - 3TET C60 106 4.289 3.646 0.085 - 3TET C61 107 4.196 3.715 0.160 - 3TET C62 108 4.190 3.857 0.165 - 3TET C63 109 4.097 3.630 0.236 - 3TET N3 110 3.959 3.674 0.186 - 3TET C64 111 4.103 3.645 0.385 - 3TET C65 112 4.194 3.994 -0.189 - 3TET C66 113 4.187 3.924 -0.316 - 3TET H39 114 4.465 4.071 -0.447 - 3TET H40 115 4.473 4.189 -0.236 - 3TET H41 116 4.289 4.091 0.301 - 3TET H42 117 4.258 4.535 0.438 - 3TET H43 118 4.206 4.525 0.259 - 3TET H44 119 4.376 4.537 0.317 - 3TET H45 120 4.333 4.472 0.104 - 3TET H46 121 4.329 4.354 -0.115 - 3TET H47 122 4.471 3.908 -0.024 - 3TET H48 123 4.460 3.658 -0.047 - 3TET H49 124 4.290 3.538 0.080 - 3TET H50 125 4.116 3.911 0.224 - 3TET H51 126 4.113 3.523 0.219 - 3TET H52 127 3.926 3.765 0.216 - 3TET H53 128 4.196 3.599 0.422 - 3TET H54 129 4.025 3.587 0.433 - 3TET H55 130 4.090 3.748 0.422 - 3TET H56 131 4.116 3.984 -0.115 - 3TET H57 132 4.101 3.864 -0.344 - 4TET C67 133 3.889 3.611 0.084 - 4TET O7 134 3.916 3.498 0.055 - 4TET C68 135 3.799 3.686 0.005 - 4TET C69 136 3.679 3.628 -0.039 - 4TET C70 137 3.596 3.704 -0.125 - 4TET C71 138 3.625 3.838 -0.160 - 4TET C72 139 3.533 3.910 -0.254 - 4TET C73 140 3.482 4.043 -0.233 - 4TET C74 141 3.387 4.099 -0.325 - 4TET C75 142 3.347 4.028 -0.434 - 4TET O8 143 3.278 4.097 -0.534 - 4TET C76 144 3.207 4.221 -0.505 - 4TET C77 145 3.395 3.901 -0.462 - 4TET C78 146 3.491 3.841 -0.373 - 4TET C79 147 3.506 4.117 -0.106 - 4TET C80 148 3.542 4.249 -0.109 - 4TET C81 149 3.555 4.326 0.007 - 4TET C82 150 3.535 4.260 0.132 - 4TET C83 151 3.504 4.126 0.135 - 4TET C84 152 3.481 4.054 0.015 - 4TET C85 153 3.515 4.061 0.270 - 4TET N4 154 3.633 3.976 0.266 - 4TET C86 155 3.394 3.973 0.315 - 4TET C87 156 3.743 3.894 -0.110 - 4TET C88 157 3.831 3.817 -0.032 - 4TET H58 158 3.647 3.527 -0.014 - 4TET H59 159 3.513 3.655 -0.175 - 4TET H60 160 3.368 4.202 -0.297 - 4TET H61 161 3.273 4.300 -0.466 - 4TET H62 162 3.134 4.203 -0.426 - 4TET H63 163 3.158 4.267 -0.591 - 4TET H64 164 3.372 3.853 -0.556 - 4TET H65 165 3.532 3.744 -0.398 - 4TET H66 166 3.563 4.298 -0.204 - 4TET H67 167 3.588 4.430 0.009 - 4TET H68 168 3.542 4.312 0.227 - 4TET H69 169 3.453 3.949 0.021 - 4TET H70 170 3.527 4.134 0.350 - 4TET H71 171 3.641 3.920 0.181 - 4TET H72 172 3.296 4.022 0.326 - 4TET H73 173 3.430 3.930 0.409 - 4TET H74 174 3.380 3.895 0.239 - 4TET H75 175 3.757 3.999 -0.128 - 4TET H76 176 3.929 3.854 -0.003 - 5CAP C89 177 3.544 2.859 0.812 - 5CAP O9 178 3.637 2.809 0.711 - 5CAP H77 179 3.533 2.968 0.808 - 5CAP H78 180 3.589 2.833 0.909 - 5CAP H79 181 3.449 2.807 0.803 - 6CAP C90 182 3.804 4.201 0.616 - 6CAP C91 183 3.853 4.096 0.519 - 6CAP C92 184 3.868 3.970 0.607 - 6CAP C93 185 3.989 4.140 0.460 - 6CAP O10 186 3.747 4.090 0.424 - 6CAP C94 187 3.750 3.998 0.323 - 6CAP O11 188 3.837 3.918 0.298 - 6CAP H80 189 3.707 4.165 0.652 - 6CAP H81 190 3.789 4.299 0.569 - 6CAP H82 191 3.874 4.215 0.699 - 6CAP H83 192 3.957 3.978 0.672 - 6CAP H84 193 3.888 3.883 0.543 - 6CAP H85 194 3.783 3.960 0.675 - 6CAP H86 195 4.030 4.076 0.382 - 6CAP H87 196 3.973 4.245 0.430 - 6CAP H88 197 4.065 4.133 0.539 - 4.31370 4.31370 4.31370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 143000.0 - 197 - 1TET C1 1 3.669 2.620 0.487 - 1TET O1 2 3.618 2.693 0.574 - 1TET C2 3 3.798 2.667 0.431 - 1TET C3 4 3.880 2.762 0.494 - 1TET C4 5 4.008 2.789 0.441 - 1TET C5 6 4.047 2.738 0.315 - 1TET C6 7 4.170 2.770 0.250 - 1TET C7 8 4.210 2.900 0.207 - 1TET C8 9 4.332 2.915 0.140 - 1TET C9 10 4.413 2.808 0.109 - 1TET O2 11 4.517 2.839 0.034 - 1TET C10 12 4.603 2.732 -0.004 - 1TET C11 13 4.373 2.678 0.141 - 1TET C12 14 4.254 2.660 0.214 - 1TET C13 15 4.131 3.025 0.233 - 1TET C14 16 4.179 3.132 0.304 - 1TET C15 17 4.105 3.246 0.330 - 1TET C16 18 3.970 3.254 0.290 - 1TET C17 19 3.914 3.137 0.230 - 1TET C18 20 3.998 3.027 0.206 - 1TET C19 21 3.771 3.130 0.184 - 1TET N1 22 3.751 3.220 0.076 - 1TET C20 23 3.678 3.164 0.292 - 1TET C21 24 3.959 2.647 0.249 - 1TET C22 25 3.836 2.617 0.309 - 1TET H1 26 3.842 2.803 0.586 - 1TET H2 27 4.066 2.862 0.498 - 1TET H3 28 4.361 3.008 0.094 - 1TET H4 29 4.640 2.693 0.091 - 1TET H5 30 4.683 2.778 -0.062 - 1TET H6 31 4.549 2.666 -0.070 - 1TET H7 32 4.424 2.586 0.114 - 1TET H8 33 4.226 2.559 0.243 - 1TET H9 34 4.284 3.126 0.332 - 1TET H10 35 4.153 3.328 0.383 - 1TET H11 36 3.913 3.343 0.312 - 1TET H12 37 3.964 2.940 0.152 - 1TET H13 38 3.756 3.027 0.152 - 1TET H14 39 3.772 3.319 0.092 - 1TET H15 40 3.720 3.135 0.389 - 1TET H16 41 3.580 3.118 0.272 - 1TET H17 42 3.659 3.272 0.294 - 1TET H18 43 3.992 2.608 0.154 - 1TET H19 44 3.769 2.556 0.250 - 2TET C23 45 3.662 3.192 -0.025 - 2TET O3 46 3.601 3.082 -0.023 - 2TET C24 47 3.661 3.280 -0.144 - 2TET C25 48 3.764 3.368 -0.180 - 2TET C26 49 3.758 3.441 -0.294 - 2TET C27 50 3.645 3.434 -0.385 - 2TET C28 51 3.638 3.518 -0.505 - 2TET C29 52 3.736 3.538 -0.604 - 2TET C30 53 3.715 3.618 -0.714 - 2TET C31 54 3.601 3.694 -0.728 - 2TET O4 55 3.597 3.786 -0.828 - 2TET C32 56 3.485 3.882 -0.834 - 2TET C33 57 3.493 3.669 -0.640 - 2TET C34 58 3.512 3.580 -0.530 - 2TET C35 59 3.870 3.475 -0.604 - 2TET C36 60 3.889 3.340 -0.561 - 2TET C37 61 4.016 3.278 -0.551 - 2TET C38 62 4.122 3.353 -0.594 - 2TET C39 63 4.109 3.483 -0.642 - 2TET C40 64 3.983 3.540 -0.656 - 2TET C41 65 4.233 3.559 -0.685 - 2TET N2 66 4.248 3.661 -0.582 - 2TET C42 67 4.203 3.626 -0.825 - 2TET C43 68 3.540 3.349 -0.354 - 2TET C44 69 3.553 3.264 -0.237 - 2TET H20 70 3.851 3.363 -0.116 - 2TET H21 71 3.842 3.503 -0.327 - 2TET H22 72 3.791 3.633 -0.789 - 2TET H23 73 3.508 3.966 -0.901 - 2TET H24 74 3.464 3.925 -0.736 - 2TET H25 75 3.396 3.829 -0.867 - 2TET H26 76 3.395 3.715 -0.651 - 2TET H27 77 3.428 3.557 -0.464 - 2TET H28 78 3.800 3.285 -0.531 - 2TET H29 79 4.026 3.175 -0.518 - 2TET H30 80 4.222 3.312 -0.581 - 2TET H31 81 3.970 3.642 -0.692 - 2TET H32 82 4.321 3.497 -0.699 - 2TET H33 83 4.166 3.677 -0.525 - 2TET H34 84 4.165 3.553 -0.896 - 2TET H35 85 4.295 3.669 -0.866 - 2TET H36 86 4.131 3.709 -0.819 - 2TET H37 87 3.455 3.336 -0.420 - 2TET H38 88 3.466 3.202 -0.221 - 3TET C45 89 4.362 3.734 -0.545 - 3TET O5 90 4.457 3.715 -0.622 - 3TET C46 91 4.359 3.819 -0.430 - 3TET C47 92 4.454 3.920 -0.402 - 3TET C48 93 4.456 3.997 -0.284 - 3TET C49 94 4.354 3.984 -0.193 - 3TET C50 95 4.343 4.065 -0.067 - 3TET C51 96 4.309 4.021 0.066 - 3TET C52 97 4.298 4.117 0.173 - 3TET C53 98 4.319 4.254 0.151 - 3TET O6 99 4.312 4.338 0.255 - 3TET C54 100 4.285 4.477 0.236 - 3TET C55 101 4.355 4.294 0.023 - 3TET C56 102 4.370 4.204 -0.084 - 3TET C57 103 4.284 3.880 0.098 - 3TET C58 104 4.378 3.781 0.062 - 3TET C59 105 4.362 3.653 0.103 - 3TET C60 106 4.256 3.605 0.178 - 3TET C61 107 4.156 3.700 0.212 - 3TET C62 108 4.177 3.835 0.178 - 3TET C63 109 4.037 3.662 0.295 - 3TET N3 110 3.920 3.709 0.229 - 3TET C64 111 4.046 3.716 0.430 - 3TET C65 112 4.253 3.887 -0.217 - 3TET C66 113 4.255 3.808 -0.332 - 3TET H39 114 4.539 3.937 -0.469 - 3TET H40 115 4.540 4.064 -0.267 - 3TET H41 116 4.262 4.081 0.269 - 3TET H42 117 4.378 4.533 0.233 - 3TET H43 118 4.229 4.517 0.321 - 3TET H44 119 4.230 4.491 0.142 - 3TET H45 120 4.390 4.397 0.015 - 3TET H46 121 4.398 4.243 -0.182 - 3TET H47 122 4.462 3.802 -0.005 - 3TET H48 123 4.441 3.586 0.071 - 3TET H49 124 4.246 3.500 0.201 - 3TET H50 125 4.106 3.910 0.213 - 3TET H51 126 4.034 3.553 0.300 - 3TET H52 127 3.897 3.806 0.246 - 3TET H53 128 4.140 3.686 0.479 - 3TET H54 129 3.963 3.684 0.492 - 3TET H55 130 4.040 3.825 0.429 - 3TET H56 131 4.178 3.864 -0.142 - 3TET H57 132 4.177 3.733 -0.341 - 4TET C67 133 3.843 3.644 0.127 - 4TET O7 134 3.853 3.522 0.106 - 4TET C68 135 3.750 3.723 0.040 - 4TET C69 136 3.629 3.673 -0.002 - 4TET C70 137 3.543 3.752 -0.077 - 4TET C71 138 3.574 3.883 -0.111 - 4TET C72 139 3.490 3.960 -0.203 - 4TET C73 140 3.450 4.093 -0.179 - 4TET C74 141 3.383 4.159 -0.280 - 4TET C75 142 3.349 4.101 -0.402 - 4TET O8 143 3.274 4.180 -0.487 - 4TET C76 144 3.273 4.155 -0.632 - 4TET C77 145 3.398 3.973 -0.429 - 4TET C78 146 3.464 3.902 -0.328 - 4TET C79 147 3.478 4.166 -0.053 - 4TET C80 148 3.515 4.301 -0.048 - 4TET C81 149 3.553 4.368 0.070 - 4TET C82 150 3.539 4.302 0.190 - 4TET C83 151 3.496 4.166 0.198 - 4TET C84 152 3.466 4.105 0.073 - 4TET C85 153 3.492 4.092 0.328 - 4TET N4 154 3.610 4.004 0.325 - 4TET C86 155 3.367 4.000 0.349 - 4TET C87 156 3.700 3.938 -0.064 - 4TET C88 157 3.784 3.856 0.010 - 4TET H58 158 3.594 3.574 0.021 - 4TET H59 159 3.452 3.710 -0.119 - 4TET H60 160 3.349 4.260 -0.253 - 4TET H61 161 3.353 4.216 -0.676 - 4TET H62 162 3.177 4.190 -0.671 - 4TET H63 163 3.283 4.050 -0.661 - 4TET H64 164 3.374 3.925 -0.523 - 4TET H65 165 3.503 3.802 -0.342 - 4TET H66 166 3.538 4.354 -0.141 - 4TET H67 167 3.594 4.468 0.072 - 4TET H68 168 3.581 4.350 0.278 - 4TET H69 169 3.432 4.002 0.073 - 4TET H70 170 3.494 4.159 0.414 - 4TET H71 171 3.609 3.939 0.247 - 4TET H72 172 3.275 4.061 0.344 - 4TET H73 173 3.364 3.966 0.453 - 4TET H74 174 3.362 3.913 0.283 - 4TET H75 175 3.727 4.040 -0.092 - 4TET H76 176 3.873 3.906 0.049 - 5CAP C89 177 3.531 2.428 0.532 - 5CAP O9 178 3.620 2.499 0.443 - 5CAP H77 179 3.574 2.417 0.631 - 5CAP H78 180 3.492 2.334 0.493 - 5CAP H79 181 3.439 2.487 0.539 - 6CAP C90 182 3.863 4.360 0.506 - 6CAP C91 183 3.888 4.221 0.458 - 6CAP C92 184 3.936 4.139 0.576 - 6CAP C93 185 4.000 4.219 0.355 - 6CAP O10 186 3.754 4.173 0.417 - 6CAP C94 187 3.733 4.046 0.363 - 6CAP O11 188 3.822 3.966 0.342 - 6CAP H80 189 3.846 4.422 0.416 - 6CAP H81 190 3.946 4.402 0.565 - 6CAP H82 191 3.777 4.358 0.572 - 6CAP H83 192 4.016 4.194 0.625 - 6CAP H84 193 3.967 4.038 0.545 - 6CAP H85 194 3.848 4.121 0.640 - 6CAP H86 195 4.090 4.261 0.400 - 6CAP H87 196 4.022 4.115 0.326 - 6CAP H88 197 3.971 4.287 0.275 - 4.32153 4.32153 4.32153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 143200.0 - 197 - 1TET C1 1 3.763 2.779 0.684 - 1TET O1 2 3.768 2.891 0.741 - 1TET C2 3 3.853 2.758 0.562 - 1TET C3 4 3.840 2.639 0.481 - 1TET C4 5 3.920 2.622 0.367 - 1TET C5 6 4.020 2.714 0.334 - 1TET C6 7 4.113 2.683 0.226 - 1TET C7 8 4.178 2.778 0.139 - 1TET C8 9 4.278 2.728 0.054 - 1TET C9 10 4.316 2.595 0.057 - 1TET O2 11 4.419 2.555 -0.031 - 1TET C10 12 4.501 2.441 0.009 - 1TET C11 13 4.241 2.500 0.127 - 1TET C12 14 4.149 2.544 0.221 - 1TET C13 15 4.137 2.924 0.129 - 1TET C14 16 4.230 3.025 0.116 - 1TET C15 17 4.191 3.159 0.110 - 1TET C16 18 4.058 3.196 0.130 - 1TET C17 19 3.962 3.097 0.131 - 1TET C18 20 4.000 2.963 0.133 - 1TET C19 21 3.813 3.130 0.144 - 1TET N1 22 3.769 3.220 0.043 - 1TET C20 23 3.787 3.182 0.288 - 1TET C21 24 4.035 2.825 0.417 - 1TET C22 25 3.956 2.848 0.530 - 1TET H1 26 3.761 2.566 0.500 - 1TET H2 27 3.901 2.533 0.308 - 1TET H3 28 4.329 2.803 -0.005 - 1TET H4 29 4.454 2.343 -0.003 - 1TET H5 30 4.526 2.445 0.116 - 1TET H6 31 4.592 2.443 -0.052 - 1TET H7 32 4.256 2.393 0.127 - 1TET H8 33 4.101 2.468 0.282 - 1TET H9 34 4.335 3.007 0.096 - 1TET H10 35 4.263 3.240 0.114 - 1TET H11 36 4.023 3.299 0.127 - 1TET H12 37 3.924 2.886 0.141 - 1TET H13 38 3.748 3.042 0.134 - 1TET H14 39 3.795 3.318 0.052 - 1TET H15 40 3.680 3.190 0.302 - 1TET H16 41 3.837 3.276 0.313 - 1TET H17 42 3.828 3.107 0.356 - 1TET H18 43 4.124 2.886 0.404 - 1TET H19 44 3.974 2.936 0.591 - 2TET C23 45 3.726 3.171 -0.076 - 2TET O3 46 3.711 3.050 -0.092 - 2TET C24 47 3.714 3.267 -0.193 - 2TET C25 48 3.638 3.224 -0.303 - 2TET C26 49 3.610 3.305 -0.413 - 2TET C27 50 3.670 3.429 -0.428 - 2TET C28 51 3.646 3.518 -0.544 - 2TET C29 52 3.747 3.573 -0.625 - 2TET C30 53 3.705 3.672 -0.722 - 2TET C31 54 3.574 3.706 -0.739 - 2TET O4 55 3.545 3.796 -0.842 - 2TET C32 56 3.413 3.827 -0.874 - 2TET C33 57 3.480 3.644 -0.661 - 2TET C34 58 3.509 3.548 -0.568 - 2TET C35 59 3.897 3.544 -0.611 - 2TET C36 60 3.943 3.415 -0.583 - 2TET C37 61 4.078 3.391 -0.560 - 2TET C38 62 4.173 3.495 -0.577 - 2TET C39 63 4.128 3.631 -0.602 - 2TET C40 64 3.989 3.648 -0.612 - 2TET C41 65 4.228 3.743 -0.634 - 2TET N2 66 4.236 3.823 -0.510 - 2TET C42 67 4.179 3.831 -0.749 - 2TET C43 68 3.762 3.470 -0.318 - 2TET C44 69 3.785 3.386 -0.213 - 2TET H20 70 3.593 3.125 -0.311 - 2TET H21 71 3.541 3.269 -0.489 - 2TET H22 72 3.774 3.718 -0.792 - 2TET H23 73 3.410 3.902 -0.953 - 2TET H24 74 3.354 3.856 -0.788 - 2TET H25 75 3.363 3.737 -0.911 - 2TET H26 76 3.379 3.674 -0.682 - 2TET H27 77 3.437 3.492 -0.510 - 2TET H28 78 3.872 3.332 -0.579 - 2TET H29 79 4.116 3.294 -0.529 - 2TET H30 80 4.279 3.472 -0.571 - 2TET H31 81 3.946 3.745 -0.636 - 2TET H32 82 4.329 3.705 -0.654 - 2TET H33 83 4.155 3.818 -0.448 - 2TET H34 84 4.083 3.879 -0.728 - 2TET H35 85 4.163 3.769 -0.838 - 2TET H36 86 4.261 3.898 -0.773 - 2TET H37 87 3.808 3.568 -0.318 - 2TET H38 88 3.853 3.418 -0.135 - 3TET C45 89 4.343 3.899 -0.467 - 3TET O5 90 4.438 3.916 -0.542 - 3TET C46 91 4.342 3.957 -0.330 - 3TET C47 92 4.445 4.040 -0.289 - 3TET C48 93 4.456 4.083 -0.162 - 3TET C49 94 4.347 4.050 -0.070 - 3TET C50 95 4.362 4.094 0.074 - 3TET C51 96 4.341 4.006 0.185 - 3TET C52 97 4.354 4.060 0.314 - 3TET C53 98 4.400 4.190 0.335 - 3TET O6 99 4.405 4.227 0.468 - 3TET C54 100 4.437 4.366 0.492 - 3TET C55 101 4.422 4.274 0.225 - 3TET C56 102 4.409 4.221 0.097 - 3TET C57 103 4.291 3.866 0.169 - 3TET C58 104 4.372 3.770 0.104 - 3TET C59 105 4.327 3.639 0.098 - 3TET C60 106 4.209 3.605 0.158 - 3TET C61 107 4.133 3.696 0.229 - 3TET C62 108 4.177 3.829 0.234 - 3TET C63 109 4.005 3.655 0.302 - 3TET N3 110 3.896 3.699 0.213 - 3TET C64 111 3.991 3.712 0.440 - 3TET C65 112 4.238 3.974 -0.113 - 3TET C66 113 4.239 3.925 -0.242 - 3TET H39 114 4.525 4.065 -0.358 - 3TET H40 115 4.539 4.150 -0.144 - 3TET H41 116 4.342 3.987 0.394 - 3TET H42 117 4.364 4.426 0.436 - 3TET H43 118 4.540 4.381 0.459 - 3TET H44 119 4.429 4.382 0.600 - 3TET H45 120 4.441 4.380 0.235 - 3TET H46 121 4.432 4.290 0.016 - 3TET H47 122 4.461 3.790 0.045 - 3TET H48 123 4.385 3.566 0.042 - 3TET H49 124 4.175 3.502 0.164 - 3TET H50 125 4.116 3.905 0.281 - 3TET H51 126 3.999 3.546 0.317 - 3TET H52 127 3.870 3.797 0.223 - 3TET H53 128 3.969 3.818 0.444 - 3TET H54 129 4.082 3.694 0.496 - 3TET H55 130 3.913 3.654 0.492 - 3TET H56 131 4.160 3.951 -0.041 - 3TET H57 132 4.156 3.868 -0.283 - 4TET C67 133 3.828 3.622 0.120 - 4TET O7 134 3.843 3.504 0.109 - 4TET C68 135 3.730 3.696 0.027 - 4TET C69 136 3.622 3.633 -0.031 - 4TET C70 137 3.537 3.695 -0.125 - 4TET C71 138 3.551 3.834 -0.146 - 4TET C72 139 3.457 3.898 -0.232 - 4TET C73 140 3.403 4.030 -0.214 - 4TET C74 141 3.306 4.077 -0.309 - 4TET C75 142 3.275 4.009 -0.425 - 4TET O8 143 3.188 4.051 -0.524 - 4TET C76 144 3.091 4.148 -0.490 - 4TET C77 145 3.337 3.884 -0.439 - 4TET C78 146 3.424 3.830 -0.349 - 4TET C79 147 3.430 4.120 -0.098 - 4TET C80 148 3.460 4.254 -0.118 - 4TET C81 149 3.485 4.339 -0.012 - 4TET C82 150 3.498 4.293 0.116 - 4TET C83 151 3.481 4.152 0.137 - 4TET C84 152 3.442 4.071 0.030 - 4TET C85 153 3.504 4.100 0.279 - 4TET N4 154 3.621 4.018 0.273 - 4TET C86 155 3.387 4.019 0.342 - 4TET C87 156 3.657 3.897 -0.086 - 4TET C88 157 3.743 3.831 -0.002 - 4TET H58 158 3.606 3.530 0.000 - 4TET H59 159 3.458 3.632 -0.164 - 4TET H60 160 3.267 4.178 -0.298 - 4TET H61 161 3.021 4.163 -0.574 - 4TET H62 162 3.148 4.240 -0.474 - 4TET H63 163 3.039 4.126 -0.396 - 4TET H64 164 3.313 3.828 -0.529 - 4TET H65 165 3.468 3.734 -0.372 - 4TET H66 166 3.471 4.296 -0.218 - 4TET H67 167 3.512 4.442 -0.025 - 4TET H68 168 3.523 4.355 0.201 - 4TET H69 169 3.429 3.966 0.055 - 4TET H70 170 3.528 4.181 0.348 - 4TET H71 171 3.612 3.917 0.274 - 4TET H72 172 3.376 3.924 0.291 - 4TET H73 173 3.297 4.081 0.335 - 4TET H74 174 3.411 3.997 0.446 - 4TET H75 175 3.674 4.003 -0.106 - 4TET H76 176 3.826 3.891 0.035 - 5CAP C89 177 3.601 2.698 0.821 - 5CAP O9 178 3.691 2.674 0.714 - 5CAP H77 179 3.537 2.782 0.796 - 5CAP H78 180 3.650 2.715 0.917 - 5CAP H79 181 3.537 2.610 0.836 - 6CAP C90 182 4.010 4.222 0.337 - 6CAP C91 183 3.914 4.240 0.217 - 6CAP C92 184 3.977 4.163 0.101 - 6CAP C93 185 3.893 4.382 0.176 - 6CAP O10 186 3.781 4.196 0.250 - 6CAP C94 187 3.753 4.064 0.271 - 6CAP O11 188 3.833 3.973 0.288 - 6CAP H80 189 4.033 4.119 0.362 - 6CAP H81 190 3.962 4.268 0.423 - 6CAP H82 191 4.101 4.281 0.320 - 6CAP H83 192 4.053 4.229 0.058 - 6CAP H84 193 3.905 4.141 0.022 - 6CAP H85 194 4.018 4.066 0.133 - 6CAP H86 195 3.858 4.444 0.260 - 6CAP H87 196 3.978 4.432 0.130 - 6CAP H88 197 3.818 4.380 0.096 - 4.31559 4.31559 4.31559 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 143400.0 - 197 - 1TET C1 1 3.774 2.952 0.653 - 1TET O1 2 3.665 2.907 0.688 - 1TET C2 3 3.858 2.873 0.556 - 1TET C3 4 3.820 2.749 0.502 - 1TET C4 5 3.890 2.689 0.401 - 1TET C5 6 4.006 2.744 0.349 - 1TET C6 7 4.081 2.678 0.243 - 1TET C7 8 4.131 2.747 0.127 - 1TET C8 9 4.192 2.675 0.031 - 1TET C9 10 4.203 2.539 0.035 - 1TET O2 11 4.258 2.472 -0.071 - 1TET C10 12 4.165 2.457 -0.183 - 1TET C11 13 4.155 2.468 0.147 - 1TET C12 14 4.098 2.542 0.252 - 1TET C13 15 4.104 2.893 0.113 - 1TET C14 16 4.211 2.973 0.072 - 1TET C15 17 4.189 3.104 0.037 - 1TET C16 18 4.061 3.165 0.057 - 1TET C17 19 3.954 3.085 0.108 - 1TET C18 20 3.978 2.949 0.135 - 1TET C19 21 3.820 3.149 0.134 - 1TET N1 22 3.781 3.248 0.039 - 1TET C20 23 3.818 3.221 0.267 - 1TET C21 24 4.051 2.863 0.413 - 1TET C22 25 3.979 2.927 0.512 - 1TET H1 26 3.727 2.703 0.535 - 1TET H2 27 3.860 2.591 0.365 - 1TET H3 28 4.225 2.730 -0.056 - 1TET H4 29 4.232 2.440 -0.267 - 1TET H5 30 4.106 2.549 -0.194 - 1TET H6 31 4.100 2.370 -0.177 - 1TET H7 32 4.167 2.360 0.154 - 1TET H8 33 4.062 2.486 0.339 - 1TET H9 34 4.312 2.933 0.069 - 1TET H10 35 4.273 3.160 -0.005 - 1TET H11 36 4.039 3.270 0.048 - 1TET H12 37 3.897 2.886 0.170 - 1TET H13 38 3.746 3.068 0.138 - 1TET H14 39 3.838 3.333 0.034 - 1TET H15 40 3.721 3.263 0.294 - 1TET H16 41 3.900 3.295 0.273 - 1TET H17 42 3.846 3.147 0.342 - 1TET H18 43 4.138 2.914 0.372 - 1TET H19 44 4.028 3.018 0.544 - 2TET C23 45 3.704 3.215 -0.072 - 2TET O3 46 3.636 3.117 -0.075 - 2TET C24 47 3.698 3.298 -0.199 - 2TET C25 48 3.802 3.388 -0.228 - 2TET C26 49 3.795 3.466 -0.351 - 2TET C27 50 3.690 3.450 -0.440 - 2TET C28 51 3.678 3.541 -0.559 - 2TET C29 52 3.785 3.580 -0.642 - 2TET C30 53 3.755 3.651 -0.761 - 2TET C31 54 3.624 3.687 -0.798 - 2TET O4 55 3.597 3.754 -0.914 - 2TET C32 56 3.702 3.784 -1.005 - 2TET C33 57 3.517 3.648 -0.716 - 2TET C34 58 3.544 3.582 -0.594 - 2TET C35 59 3.925 3.534 -0.632 - 2TET C36 60 3.958 3.397 -0.622 - 2TET C37 61 4.089 3.343 -0.635 - 2TET C38 62 4.189 3.443 -0.638 - 2TET C39 63 4.160 3.577 -0.645 - 2TET C40 64 4.031 3.622 -0.639 - 2TET C41 65 4.269 3.675 -0.663 - 2TET N2 66 4.264 3.771 -0.554 - 2TET C42 67 4.270 3.731 -0.802 - 2TET C43 68 3.586 3.356 -0.414 - 2TET C44 69 3.594 3.284 -0.295 - 2TET H20 70 3.885 3.397 -0.161 - 2TET H21 71 3.876 3.534 -0.376 - 2TET H22 72 3.836 3.679 -0.827 - 2TET H23 73 3.785 3.844 -0.963 - 2TET H24 74 3.654 3.839 -1.088 - 2TET H25 75 3.738 3.695 -1.057 - 2TET H26 76 3.421 3.683 -0.751 - 2TET H27 77 3.461 3.562 -0.530 - 2TET H28 78 3.873 3.330 -0.613 - 2TET H29 79 4.117 3.239 -0.626 - 2TET H30 80 4.291 3.404 -0.633 - 2TET H31 81 4.014 3.728 -0.654 - 2TET H32 82 4.366 3.625 -0.656 - 2TET H33 83 4.188 3.758 -0.488 - 2TET H34 84 4.356 3.799 -0.809 - 2TET H35 85 4.180 3.793 -0.809 - 2TET H36 86 4.276 3.658 -0.883 - 2TET H37 87 3.505 3.341 -0.485 - 2TET H38 88 3.513 3.211 -0.281 - 3TET C45 89 4.366 3.848 -0.510 - 3TET O5 90 4.471 3.852 -0.575 - 3TET C46 91 4.339 3.933 -0.392 - 3TET C47 92 4.220 3.931 -0.321 - 3TET C48 93 4.204 4.015 -0.209 - 3TET C49 94 4.303 4.100 -0.172 - 3TET C50 95 4.277 4.170 -0.046 - 3TET C51 96 4.253 4.101 0.080 - 3TET C52 97 4.232 4.181 0.195 - 3TET C53 98 4.233 4.321 0.192 - 3TET O6 99 4.228 4.396 0.311 - 3TET C54 100 4.176 4.531 0.298 - 3TET C55 101 4.255 4.382 0.067 - 3TET C56 102 4.274 4.313 -0.050 - 3TET C57 103 4.270 3.959 0.101 - 3TET C58 104 4.394 3.894 0.048 - 3TET C59 105 4.418 3.759 0.080 - 3TET C60 106 4.319 3.684 0.145 - 3TET C61 107 4.202 3.742 0.195 - 3TET C62 108 4.181 3.883 0.180 - 3TET C63 109 4.111 3.645 0.262 - 3TET N3 110 3.973 3.667 0.219 - 3TET C64 111 4.099 3.648 0.417 - 3TET C65 112 4.418 4.119 -0.250 - 3TET C66 113 4.435 4.033 -0.361 - 3TET H39 114 4.131 3.871 -0.339 - 3TET H40 115 4.115 4.009 -0.147 - 3TET H41 116 4.234 4.134 0.292 - 3TET H42 117 4.084 4.525 0.238 - 3TET H43 118 4.250 4.593 0.247 - 3TET H44 119 4.151 4.577 0.394 - 3TET H45 120 4.243 4.490 0.062 - 3TET H46 121 4.275 4.362 -0.147 - 3TET H47 122 4.472 3.950 -0.002 - 3TET H48 123 4.505 3.700 0.054 - 3TET H49 124 4.337 3.578 0.160 - 3TET H50 125 4.096 3.923 0.232 - 3TET H51 126 4.144 3.546 0.229 - 3TET H52 127 3.932 3.752 0.256 - 3TET H53 128 4.029 3.573 0.454 - 3TET H54 129 4.062 3.746 0.450 - 3TET H55 130 4.194 3.621 0.464 - 3TET H56 131 4.489 4.198 -0.229 - 3TET H57 132 4.526 4.049 -0.419 - 4TET C67 133 3.909 3.597 0.115 - 4TET O7 134 3.947 3.487 0.085 - 4TET C68 135 3.800 3.660 0.041 - 4TET C69 136 3.695 3.589 -0.009 - 4TET C70 137 3.586 3.646 -0.080 - 4TET C71 138 3.583 3.782 -0.108 - 4TET C72 139 3.474 3.843 -0.192 - 4TET C73 140 3.421 3.977 -0.173 - 4TET C74 141 3.333 4.024 -0.272 - 4TET C75 142 3.289 3.952 -0.385 - 4TET O8 143 3.194 3.996 -0.475 - 4TET C76 144 3.113 4.107 -0.425 - 4TET C77 145 3.352 3.828 -0.405 - 4TET C78 146 3.437 3.778 -0.311 - 4TET C79 147 3.460 4.072 -0.062 - 4TET C80 148 3.489 4.207 -0.078 - 4TET C81 149 3.523 4.293 0.032 - 4TET C82 150 3.530 4.237 0.161 - 4TET C83 151 3.504 4.101 0.181 - 4TET C84 152 3.469 4.023 0.074 - 4TET C85 153 3.521 4.043 0.324 - 4TET N4 154 3.624 3.952 0.326 - 4TET C86 155 3.390 3.973 0.369 - 4TET C87 156 3.695 3.854 -0.058 - 4TET C88 157 3.798 3.797 0.017 - 4TET H58 158 3.688 3.481 0.010 - 4TET H59 159 3.502 3.585 -0.111 - 4TET H60 160 3.299 4.124 -0.250 - 4TET H61 161 3.058 4.084 -0.333 - 4TET H62 162 3.043 4.142 -0.501 - 4TET H63 163 3.169 4.198 -0.401 - 4TET H64 164 3.329 3.763 -0.488 - 4TET H65 165 3.487 3.686 -0.341 - 4TET H66 166 3.478 4.255 -0.175 - 4TET H67 167 3.538 4.398 0.009 - 4TET H68 168 3.551 4.301 0.247 - 4TET H69 169 3.461 3.915 0.086 - 4TET H70 170 3.541 4.130 0.387 - 4TET H71 171 3.636 3.903 0.238 - 4TET H72 172 3.378 3.879 0.314 - 4TET H73 173 3.303 4.036 0.346 - 4TET H74 174 3.395 3.962 0.477 - 4TET H75 175 3.700 3.960 -0.083 - 4TET H76 176 3.883 3.859 0.046 - 5CAP C89 177 3.723 3.146 0.782 - 5CAP O9 178 3.812 3.078 0.692 - 5CAP H77 179 3.626 3.163 0.734 - 5CAP H78 180 3.769 3.241 0.810 - 5CAP H79 181 3.703 3.094 0.876 - 6CAP C90 182 3.857 3.960 0.653 - 6CAP C91 183 3.872 4.087 0.561 - 6CAP C92 184 4.018 4.090 0.503 - 6CAP C93 185 3.859 4.211 0.645 - 6CAP O10 186 3.764 4.090 0.469 - 6CAP C94 187 3.746 3.982 0.383 - 6CAP O11 188 3.832 3.902 0.347 - 6CAP H80 189 3.759 3.961 0.700 - 6CAP H81 190 3.929 3.972 0.735 - 6CAP H82 191 3.867 3.865 0.602 - 6CAP H83 192 4.081 4.135 0.581 - 6CAP H84 193 4.025 4.145 0.409 - 6CAP H85 194 4.057 3.992 0.471 - 6CAP H86 195 3.861 4.303 0.584 - 6CAP H87 196 3.758 4.208 0.689 - 6CAP H88 197 3.935 4.223 0.723 - 4.32207 4.32207 4.32207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144000.0 - 197 - 1TET C1 1 3.817 2.581 0.545 - 1TET O1 2 3.753 2.627 0.637 - 1TET C2 3 3.926 2.668 0.491 - 1TET C3 4 3.958 2.796 0.536 - 1TET C4 5 4.071 2.869 0.493 - 1TET C5 6 4.158 2.816 0.394 - 1TET C6 7 4.265 2.899 0.330 - 1TET C7 8 4.240 3.024 0.274 - 1TET C8 9 4.345 3.090 0.206 - 1TET C9 10 4.476 3.038 0.197 - 1TET O2 11 4.583 3.093 0.141 - 1TET C10 12 4.574 3.222 0.079 - 1TET C11 13 4.499 2.914 0.259 - 1TET C12 14 4.393 2.846 0.322 - 1TET C13 15 4.111 3.090 0.293 - 1TET C14 16 4.087 3.180 0.393 - 1TET C15 17 3.964 3.243 0.408 - 1TET C16 18 3.858 3.211 0.318 - 1TET C17 19 3.876 3.114 0.220 - 1TET C18 20 4.005 3.056 0.206 - 1TET C19 21 3.768 3.073 0.125 - 1TET N1 22 3.755 3.167 0.013 - 1TET C20 23 3.624 3.060 0.190 - 1TET C21 24 4.127 2.687 0.348 - 1TET C22 25 4.015 2.615 0.396 - 1TET H1 26 3.897 2.842 0.614 - 1TET H2 27 4.094 2.968 0.532 - 1TET H3 28 4.327 3.188 0.162 - 1TET H4 29 4.496 3.219 0.002 - 1TET H5 30 4.669 3.242 0.028 - 1TET H6 31 4.553 3.303 0.148 - 1TET H7 32 4.595 2.865 0.241 - 1TET H8 33 4.414 2.746 0.361 - 1TET H9 34 4.174 3.203 0.455 - 1TET H10 35 3.948 3.314 0.489 - 1TET H11 36 3.758 3.252 0.336 - 1TET H12 37 4.024 2.982 0.129 - 1TET H13 38 3.799 2.976 0.084 - 1TET H14 39 3.740 3.264 0.039 - 1TET H15 40 3.576 3.150 0.228 - 1TET H16 41 3.627 2.984 0.270 - 1TET H17 42 3.565 3.009 0.113 - 1TET H18 43 4.185 2.646 0.267 - 1TET H19 44 3.997 2.515 0.358 - 2TET C23 45 3.699 3.128 -0.111 - 2TET O3 46 3.680 3.008 -0.128 - 2TET C24 47 3.663 3.223 -0.216 - 2TET C25 48 3.721 3.350 -0.220 - 2TET C26 49 3.687 3.447 -0.314 - 2TET C27 50 3.592 3.414 -0.410 - 2TET C28 51 3.553 3.507 -0.523 - 2TET C29 52 3.649 3.546 -0.619 - 2TET C30 53 3.596 3.624 -0.726 - 2TET C31 54 3.462 3.661 -0.735 - 2TET O4 55 3.422 3.738 -0.843 - 2TET C32 56 3.279 3.743 -0.872 - 2TET C33 57 3.371 3.624 -0.628 - 2TET C34 58 3.420 3.550 -0.521 - 2TET C35 59 3.788 3.509 -0.627 - 2TET C36 60 3.818 3.370 -0.626 - 2TET C37 61 3.949 3.329 -0.646 - 2TET C38 62 4.053 3.423 -0.644 - 2TET C39 63 4.024 3.564 -0.637 - 2TET C40 64 3.891 3.604 -0.633 - 2TET C41 65 4.138 3.667 -0.638 - 2TET N2 66 4.167 3.695 -0.499 - 2TET C42 67 4.107 3.792 -0.714 - 2TET C43 68 3.539 3.283 -0.409 - 2TET C44 69 3.568 3.195 -0.312 - 2TET H20 70 3.797 3.376 -0.147 - 2TET H21 71 3.733 3.545 -0.317 - 2TET H22 72 3.664 3.651 -0.806 - 2TET H23 73 3.235 3.804 -0.792 - 2TET H24 74 3.229 3.648 -0.890 - 2TET H25 75 3.264 3.796 -0.966 - 2TET H26 76 3.267 3.653 -0.633 - 2TET H27 77 3.355 3.510 -0.444 - 2TET H28 78 3.734 3.302 -0.624 - 2TET H29 79 3.974 3.223 -0.654 - 2TET H30 80 4.154 3.383 -0.639 - 2TET H31 81 3.862 3.709 -0.634 - 2TET H32 82 4.229 3.628 -0.683 - 2TET H33 83 4.096 3.680 -0.427 - 2TET H34 84 4.049 3.763 -0.802 - 2TET H35 85 4.198 3.843 -0.748 - 2TET H36 86 4.049 3.864 -0.653 - 2TET H37 87 3.470 3.255 -0.488 - 2TET H38 88 3.520 3.099 -0.300 - 3TET C45 89 4.274 3.771 -0.463 - 3TET O5 90 4.360 3.793 -0.549 - 3TET C46 91 4.298 3.809 -0.320 - 3TET C47 92 4.425 3.849 -0.270 - 3TET C48 93 4.444 3.894 -0.138 - 3TET C49 94 4.341 3.898 -0.051 - 3TET C50 95 4.351 3.956 0.087 - 3TET C51 96 4.309 3.885 0.199 - 3TET C52 97 4.322 3.938 0.327 - 3TET C53 98 4.387 4.063 0.350 - 3TET O6 99 4.395 4.103 0.479 - 3TET C54 100 4.484 4.205 0.511 - 3TET C55 101 4.430 4.132 0.241 - 3TET C56 102 4.411 4.080 0.111 - 3TET C57 103 4.243 3.751 0.195 - 3TET C58 104 4.317 3.639 0.159 - 3TET C59 105 4.263 3.514 0.156 - 3TET C60 106 4.128 3.495 0.191 - 3TET C61 107 4.054 3.605 0.246 - 3TET C62 108 4.110 3.730 0.241 - 3TET C63 109 3.919 3.583 0.299 - 3TET N3 110 3.829 3.656 0.212 - 3TET C64 111 3.904 3.638 0.442 - 3TET C65 112 4.207 3.872 -0.100 - 3TET C66 113 4.186 3.826 -0.233 - 3TET H39 114 4.511 3.835 -0.335 - 3TET H40 115 4.545 3.916 -0.107 - 3TET H41 116 4.286 3.881 0.412 - 3TET H42 117 4.581 4.173 0.472 - 3TET H43 118 4.485 4.216 0.620 - 3TET H44 119 4.452 4.298 0.462 - 3TET H45 120 4.470 4.233 0.248 - 3TET H46 121 4.437 4.140 0.025 - 3TET H47 122 4.414 3.672 0.126 - 3TET H48 123 4.314 3.425 0.119 - 3TET H49 124 4.085 3.396 0.180 - 3TET H50 125 4.058 3.822 0.263 - 3TET H51 126 3.907 3.474 0.300 - 3TET H52 127 3.834 3.758 0.219 - 3TET H53 128 3.966 3.581 0.512 - 3TET H54 129 3.797 3.628 0.461 - 3TET H55 130 3.925 3.744 0.454 - 3TET H56 131 4.116 3.882 -0.041 - 3TET H57 132 4.087 3.801 -0.271 - 4TET C67 133 3.761 3.606 0.103 - 4TET O7 134 3.738 3.482 0.089 - 4TET C68 135 3.696 3.698 0.013 - 4TET C69 136 3.580 3.672 -0.056 - 4TET C70 137 3.530 3.764 -0.151 - 4TET C71 138 3.597 3.883 -0.180 - 4TET C72 139 3.544 3.968 -0.288 - 4TET C73 140 3.536 4.105 -0.286 - 4TET C74 141 3.481 4.171 -0.397 - 4TET C75 142 3.448 4.101 -0.514 - 4TET O8 143 3.383 4.164 -0.621 - 4TET C76 144 3.301 4.278 -0.592 - 4TET C77 145 3.461 3.968 -0.520 - 4TET C78 146 3.508 3.899 -0.407 - 4TET C79 147 3.571 4.188 -0.160 - 4TET C80 148 3.636 4.309 -0.181 - 4TET C81 149 3.678 4.386 -0.075 - 4TET C82 150 3.653 4.343 0.055 - 4TET C83 151 3.582 4.226 0.076 - 4TET C84 152 3.537 4.148 -0.032 - 4TET C85 153 3.541 4.186 0.219 - 4TET N4 154 3.617 4.067 0.256 - 4TET C86 155 3.396 4.149 0.236 - 4TET C87 156 3.713 3.913 -0.105 - 4TET C88 157 3.758 3.821 -0.011 - 4TET H58 158 3.527 3.578 -0.045 - 4TET H59 159 3.439 3.733 -0.200 - 4TET H60 160 3.471 4.280 -0.392 - 4TET H61 161 3.305 4.327 -0.691 - 4TET H62 162 3.323 4.351 -0.512 - 4TET H63 163 3.201 4.246 -0.564 - 4TET H64 164 3.430 3.916 -0.609 - 4TET H65 165 3.517 3.792 -0.419 - 4TET H66 166 3.659 4.340 -0.282 - 4TET H67 167 3.738 4.476 -0.085 - 4TET H68 168 3.684 4.394 0.145 - 4TET H69 169 3.489 4.053 -0.018 - 4TET H70 170 3.569 4.260 0.293 - 4TET H71 171 3.590 3.971 0.229 - 4TET H72 172 3.376 4.052 0.190 - 4TET H73 173 3.328 4.225 0.200 - 4TET H74 174 3.378 4.135 0.344 - 4TET H75 175 3.766 4.009 -0.112 - 4TET H76 176 3.842 3.864 0.045 - 5CAP C89 177 3.683 2.388 0.543 - 5CAP O9 178 3.796 2.460 0.489 - 5CAP H77 179 3.713 2.284 0.552 - 5CAP H78 180 3.602 2.399 0.472 - 5CAP H79 181 3.650 2.422 0.642 - 6CAP C90 182 3.996 4.338 0.289 - 6CAP C91 183 3.965 4.190 0.275 - 6CAP C92 184 4.035 4.127 0.388 - 6CAP C93 185 4.012 4.140 0.141 - 6CAP O10 186 3.819 4.185 0.285 - 6CAP C94 187 3.755 4.065 0.273 - 6CAP O11 188 3.811 3.955 0.272 - 6CAP H80 189 4.101 4.362 0.306 - 6CAP H81 190 3.939 4.379 0.373 - 6CAP H82 191 3.960 4.386 0.197 - 6CAP H83 192 3.992 4.164 0.481 - 6CAP H84 193 4.140 4.159 0.390 - 6CAP H85 194 4.034 4.018 0.397 - 6CAP H86 195 3.934 4.169 0.071 - 6CAP H87 196 4.111 4.173 0.108 - 6CAP H88 197 4.017 4.030 0.140 - 4.31917 4.31917 4.31917 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144200.0 - 197 - 1TET C1 1 3.673 2.808 0.564 - 1TET O1 2 3.572 2.737 0.562 - 1TET C2 3 3.757 2.784 0.447 - 1TET C3 4 3.721 2.705 0.334 - 1TET C4 5 3.810 2.666 0.237 - 1TET C5 6 3.942 2.700 0.243 - 1TET C6 7 4.036 2.658 0.141 - 1TET C7 8 4.112 2.756 0.071 - 1TET C8 9 4.214 2.713 -0.017 - 1TET C9 10 4.239 2.582 -0.044 - 1TET O2 11 4.342 2.558 -0.134 - 1TET C10 12 4.375 2.419 -0.150 - 1TET C11 13 4.163 2.486 0.030 - 1TET C12 14 4.062 2.523 0.122 - 1TET C13 15 4.095 2.901 0.077 - 1TET C14 16 4.201 2.991 0.091 - 1TET C15 17 4.171 3.125 0.117 - 1TET C16 18 4.039 3.168 0.131 - 1TET C17 19 3.933 3.082 0.103 - 1TET C18 20 3.968 2.949 0.083 - 1TET C19 21 3.787 3.121 0.106 - 1TET N1 22 3.770 3.216 -0.001 - 1TET C20 23 3.747 3.194 0.235 - 1TET C21 24 3.982 2.783 0.349 - 1TET C22 25 3.890 2.828 0.444 - 1TET H1 26 3.616 2.680 0.336 - 1TET H2 27 3.784 2.601 0.155 - 1TET H3 28 4.282 2.785 -0.063 - 1TET H4 29 4.396 2.372 -0.052 - 1TET H5 30 4.466 2.420 -0.210 - 1TET H6 31 4.296 2.368 -0.205 - 1TET H7 32 4.183 2.379 0.027 - 1TET H8 33 4.002 2.453 0.177 - 1TET H9 34 4.304 2.955 0.093 - 1TET H10 35 4.252 3.197 0.121 - 1TET H11 36 4.023 3.271 0.160 - 1TET H12 37 3.883 2.883 0.066 - 1TET H13 38 3.716 3.039 0.092 - 1TET H14 39 3.853 3.271 -0.021 - 1TET H15 40 3.646 3.237 0.236 - 1TET H16 41 3.819 3.272 0.263 - 1TET H17 42 3.746 3.118 0.313 - 1TET H18 43 4.086 2.811 0.360 - 1TET H19 44 3.930 2.885 0.527 - 2TET C23 45 3.658 3.221 -0.083 - 2TET O3 46 3.562 3.151 -0.052 - 2TET C24 47 3.651 3.307 -0.201 - 2TET C25 48 3.726 3.425 -0.210 - 2TET C26 49 3.726 3.511 -0.322 - 2TET C27 50 3.650 3.465 -0.434 - 2TET C28 51 3.635 3.545 -0.559 - 2TET C29 52 3.745 3.590 -0.631 - 2TET C30 53 3.721 3.672 -0.745 - 2TET C31 54 3.594 3.714 -0.783 - 2TET O4 55 3.584 3.815 -0.878 - 2TET C32 56 3.454 3.849 -0.927 - 2TET C33 57 3.489 3.655 -0.712 - 2TET C34 58 3.509 3.570 -0.605 - 2TET C35 59 3.892 3.562 -0.605 - 2TET C36 60 3.935 3.433 -0.564 - 2TET C37 61 4.062 3.406 -0.532 - 2TET C38 62 4.160 3.506 -0.539 - 2TET C39 63 4.123 3.638 -0.588 - 2TET C40 64 3.990 3.663 -0.616 - 2TET C41 65 4.238 3.739 -0.599 - 2TET N2 66 4.232 3.831 -0.485 - 2TET C42 67 4.227 3.820 -0.727 - 2TET C43 68 3.575 3.348 -0.430 - 2TET C44 69 3.567 3.275 -0.312 - 2TET H20 70 3.786 3.457 -0.124 - 2TET H21 71 3.773 3.608 -0.312 - 2TET H22 72 3.800 3.702 -0.814 - 2TET H23 73 3.399 3.759 -0.956 - 2TET H24 74 3.453 3.921 -1.008 - 2TET H25 75 3.391 3.891 -0.849 - 2TET H26 76 3.389 3.678 -0.746 - 2TET H27 77 3.425 3.531 -0.549 - 2TET H28 78 3.856 3.358 -0.559 - 2TET H29 79 4.089 3.311 -0.488 - 2TET H30 80 4.260 3.492 -0.500 - 2TET H31 81 3.958 3.760 -0.654 - 2TET H32 82 4.333 3.685 -0.603 - 2TET H33 83 4.159 3.817 -0.415 - 2TET H34 84 4.320 3.876 -0.738 - 2TET H35 85 4.138 3.882 -0.730 - 2TET H36 86 4.213 3.754 -0.813 - 2TET H37 87 3.521 3.318 -0.518 - 2TET H38 88 3.501 3.189 -0.309 - 3TET C45 89 4.342 3.905 -0.444 - 3TET O5 90 4.445 3.889 -0.512 - 3TET C46 91 4.338 3.971 -0.317 - 3TET C47 92 4.234 3.956 -0.226 - 3TET C48 93 4.239 4.025 -0.100 - 3TET C49 94 4.345 4.114 -0.068 - 3TET C50 95 4.354 4.188 0.061 - 3TET C51 96 4.339 4.119 0.189 - 3TET C52 97 4.336 4.198 0.307 - 3TET C53 98 4.351 4.340 0.300 - 3TET O6 99 4.346 4.406 0.419 - 3TET C54 100 4.311 4.546 0.427 - 3TET C55 101 4.366 4.406 0.174 - 3TET C56 102 4.359 4.329 0.060 - 3TET C57 103 4.344 3.974 0.199 - 3TET C58 104 4.434 3.891 0.128 - 3TET C59 105 4.427 3.755 0.139 - 3TET C60 106 4.342 3.695 0.236 - 3TET C61 107 4.246 3.774 0.301 - 3TET C62 108 4.251 3.914 0.288 - 3TET C63 109 4.133 3.706 0.373 - 3TET N3 110 4.014 3.721 0.290 - 3TET C64 111 4.104 3.771 0.512 - 3TET C65 112 4.446 4.129 -0.161 - 3TET C66 113 4.445 4.062 -0.287 - 3TET H39 114 4.143 3.899 -0.236 - 3TET H40 115 4.157 4.024 -0.029 - 3TET H41 116 4.333 4.146 0.402 - 3TET H42 117 4.372 4.610 0.363 - 3TET H43 118 4.310 4.594 0.525 - 3TET H44 119 4.209 4.544 0.388 - 3TET H45 120 4.377 4.514 0.171 - 3TET H46 121 4.356 4.387 -0.032 - 3TET H47 122 4.509 3.941 0.068 - 3TET H48 123 4.498 3.689 0.091 - 3TET H49 124 4.343 3.587 0.245 - 3TET H50 125 4.180 3.974 0.344 - 3TET H51 126 4.151 3.598 0.384 - 3TET H52 127 3.974 3.814 0.277 - 3TET H53 128 4.043 3.703 0.572 - 3TET H54 129 4.052 3.866 0.496 - 3TET H55 130 4.200 3.787 0.563 - 3TET H56 131 4.529 4.195 -0.136 - 3TET H57 132 4.514 4.085 -0.366 - 4TET C67 133 3.915 3.627 0.269 - 4TET O7 134 3.932 3.521 0.329 - 4TET C68 135 3.800 3.647 0.177 - 4TET C69 136 3.683 3.564 0.178 - 4TET C70 137 3.589 3.584 0.076 - 4TET C71 138 3.593 3.689 -0.017 - 4TET C72 139 3.486 3.714 -0.114 - 4TET C73 140 3.436 3.844 -0.154 - 4TET C74 141 3.342 3.849 -0.262 - 4TET C75 142 3.284 3.734 -0.318 - 4TET O8 143 3.189 3.740 -0.418 - 4TET C76 144 3.181 3.861 -0.491 - 4TET C77 145 3.334 3.609 -0.278 - 4TET C78 146 3.438 3.601 -0.178 - 4TET C79 147 3.464 3.965 -0.081 - 4TET C80 148 3.491 4.082 -0.152 - 4TET C81 149 3.521 4.201 -0.079 - 4TET C82 150 3.530 4.200 0.059 - 4TET C83 151 3.503 4.081 0.129 - 4TET C84 152 3.473 3.963 0.056 - 4TET C85 153 3.538 4.074 0.279 - 4TET N4 154 3.670 4.010 0.293 - 4TET C86 155 3.436 3.999 0.368 - 4TET C87 156 3.707 3.769 -0.016 - 4TET C88 157 3.809 3.748 0.078 - 4TET H58 158 3.668 3.488 0.254 - 4TET H59 159 3.501 3.519 0.074 - 4TET H60 160 3.317 3.949 -0.293 - 4TET H61 161 3.133 3.935 -0.428 - 4TET H62 162 3.121 3.843 -0.581 - 4TET H63 163 3.281 3.895 -0.521 - 4TET H64 164 3.292 3.521 -0.327 - 4TET H65 165 3.490 3.510 -0.149 - 4TET H66 166 3.488 4.083 -0.261 - 4TET H67 167 3.543 4.292 -0.133 - 4TET H68 168 3.566 4.288 0.112 - 4TET H69 169 3.481 3.868 0.110 - 4TET H70 170 3.550 4.180 0.304 - 4TET H71 171 3.671 3.911 0.320 - 4TET H72 172 3.463 4.023 0.472 - 4TET H73 173 3.450 3.892 0.351 - 4TET H74 174 3.336 4.037 0.345 - 4TET H75 175 3.707 3.850 -0.089 - 4TET H76 176 3.900 3.805 0.066 - 5CAP C89 177 3.618 2.902 0.769 - 5CAP O9 178 3.718 2.885 0.663 - 5CAP H77 179 3.525 2.941 0.726 - 5CAP H78 180 3.660 2.972 0.843 - 5CAP H79 181 3.595 2.807 0.815 - 6CAP C90 182 4.012 4.261 0.380 - 6CAP C91 183 3.927 4.279 0.256 - 6CAP C92 184 4.005 4.233 0.133 - 6CAP C93 185 3.882 4.421 0.235 - 6CAP O10 186 3.806 4.203 0.258 - 6CAP C94 187 3.796 4.066 0.287 - 6CAP O11 188 3.887 3.985 0.282 - 6CAP H80 189 4.058 4.162 0.386 - 6CAP H81 190 3.946 4.278 0.466 - 6CAP H82 191 4.088 4.339 0.386 - 6CAP H83 192 3.941 4.228 0.045 - 6CAP H84 193 4.057 4.136 0.139 - 6CAP H85 194 4.076 4.316 0.114 - 6CAP H86 195 3.827 4.421 0.141 - 6CAP H87 196 3.814 4.454 0.315 - 6CAP H88 197 3.968 4.487 0.222 - 4.33340 4.33340 4.33340 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144600.0 - 197 - 1TET C1 1 3.842 2.903 0.751 - 1TET O1 2 3.882 3.003 0.811 - 1TET C2 3 3.908 2.861 0.630 - 1TET C3 4 4.013 2.937 0.576 - 1TET C4 5 4.090 2.894 0.470 - 1TET C5 6 4.062 2.769 0.417 - 1TET C6 7 4.147 2.722 0.304 - 1TET C7 8 4.190 2.796 0.196 - 1TET C8 9 4.281 2.740 0.105 - 1TET C9 10 4.325 2.606 0.114 - 1TET O2 11 4.414 2.553 0.027 - 1TET C10 12 4.510 2.640 -0.043 - 1TET C11 13 4.266 2.525 0.212 - 1TET C12 14 4.175 2.581 0.306 - 1TET C13 15 4.148 2.925 0.170 - 1TET C14 16 4.239 3.028 0.142 - 1TET C15 17 4.202 3.161 0.117 - 1TET C16 18 4.065 3.189 0.106 - 1TET C17 19 3.970 3.085 0.118 - 1TET C18 20 4.012 2.954 0.154 - 1TET C19 21 3.816 3.116 0.111 - 1TET N1 22 3.780 3.202 -0.005 - 1TET C20 23 3.774 3.183 0.239 - 1TET C21 24 3.954 2.690 0.464 - 1TET C22 25 3.876 2.742 0.568 - 1TET H1 26 4.031 3.036 0.616 - 1TET H2 27 4.175 2.953 0.439 - 1TET H3 28 4.324 2.798 0.024 - 1TET H4 29 4.577 2.574 -0.098 - 1TET H5 30 4.570 2.709 0.017 - 1TET H6 31 4.454 2.710 -0.107 - 1TET H7 32 4.282 2.418 0.217 - 1TET H8 33 4.125 2.510 0.372 - 1TET H9 34 4.346 3.004 0.152 - 1TET H10 35 4.282 3.234 0.107 - 1TET H11 36 4.033 3.290 0.082 - 1TET H12 37 3.935 2.879 0.167 - 1TET H13 38 3.765 3.020 0.110 - 1TET H14 39 3.789 3.303 0.009 - 1TET H15 40 3.817 3.283 0.248 - 1TET H16 41 3.799 3.127 0.329 - 1TET H17 42 3.665 3.188 0.239 - 1TET H18 43 3.938 2.591 0.423 - 1TET H19 44 3.797 2.682 0.612 - 2TET C23 45 3.739 3.151 -0.127 - 2TET O3 46 3.713 3.031 -0.136 - 2TET C24 47 3.707 3.239 -0.239 - 2TET C25 48 3.763 3.368 -0.249 - 2TET C26 49 3.726 3.454 -0.354 - 2TET C27 50 3.636 3.420 -0.453 - 2TET C28 51 3.592 3.511 -0.554 - 2TET C29 52 3.672 3.576 -0.650 - 2TET C30 53 3.606 3.663 -0.737 - 2TET C31 54 3.469 3.683 -0.736 - 2TET O4 55 3.399 3.759 -0.833 - 2TET C32 56 3.463 3.798 -0.957 - 2TET C33 57 3.396 3.621 -0.643 - 2TET C34 58 3.455 3.541 -0.550 - 2TET C35 59 3.818 3.560 -0.661 - 2TET C36 60 3.875 3.435 -0.652 - 2TET C37 61 4.007 3.418 -0.633 - 2TET C38 62 4.093 3.529 -0.633 - 2TET C39 63 4.045 3.657 -0.649 - 2TET C40 64 3.906 3.670 -0.658 - 2TET C41 65 4.141 3.771 -0.641 - 2TET N2 66 4.138 3.845 -0.514 - 2TET C42 67 4.114 3.864 -0.766 - 2TET C43 68 3.588 3.288 -0.449 - 2TET C44 69 3.622 3.198 -0.346 - 2TET H20 70 3.836 3.407 -0.180 - 2TET H21 71 3.775 3.550 -0.359 - 2TET H22 72 3.667 3.708 -0.816 - 2TET H23 73 3.396 3.876 -0.996 - 2TET H24 74 3.475 3.712 -1.024 - 2TET H25 75 3.554 3.850 -0.926 - 2TET H26 76 3.287 3.622 -0.639 - 2TET H27 77 3.386 3.492 -0.482 - 2TET H28 78 3.809 3.349 -0.657 - 2TET H29 79 4.043 3.316 -0.618 - 2TET H30 80 4.200 3.508 -0.641 - 2TET H31 81 3.871 3.773 -0.661 - 2TET H32 82 4.239 3.726 -0.662 - 2TET H33 83 4.075 3.818 -0.438 - 2TET H34 84 4.196 3.936 -0.772 - 2TET H35 85 4.025 3.926 -0.749 - 2TET H36 86 4.100 3.810 -0.860 - 2TET H37 87 3.523 3.246 -0.525 - 2TET H38 88 3.582 3.098 -0.348 - 3TET C45 89 4.240 3.927 -0.474 - 3TET O5 90 4.331 3.948 -0.554 - 3TET C46 91 4.254 3.954 -0.331 - 3TET C47 92 4.375 4.019 -0.287 - 3TET C48 93 4.384 4.051 -0.154 - 3TET C49 94 4.289 4.020 -0.061 - 3TET C50 95 4.315 4.056 0.082 - 3TET C51 96 4.304 3.969 0.189 - 3TET C52 97 4.327 4.019 0.319 - 3TET C53 98 4.348 4.156 0.344 - 3TET O6 99 4.366 4.219 0.467 - 3TET C54 100 4.370 4.131 0.584 - 3TET C55 101 4.354 4.241 0.237 - 3TET C56 102 4.336 4.193 0.108 - 3TET C57 103 4.277 3.823 0.174 - 3TET C58 104 4.382 3.735 0.132 - 3TET C59 105 4.354 3.593 0.144 - 3TET C60 106 4.231 3.548 0.188 - 3TET C61 107 4.131 3.635 0.220 - 3TET C62 108 4.154 3.772 0.210 - 3TET C63 109 3.998 3.589 0.274 - 3TET N3 110 3.894 3.660 0.197 - 3TET C64 111 3.981 3.606 0.418 - 3TET C65 112 4.172 3.949 -0.106 - 3TET C66 113 4.150 3.926 -0.241 - 3TET H39 114 4.458 4.041 -0.353 - 3TET H40 115 4.476 4.101 -0.124 - 3TET H41 116 4.329 3.948 0.401 - 3TET H42 117 4.445 4.050 0.573 - 3TET H43 118 4.274 4.079 0.593 - 3TET H44 119 4.391 4.183 0.678 - 3TET H45 120 4.369 4.346 0.256 - 3TET H46 121 4.333 4.266 0.028 - 3TET H47 122 4.480 3.775 0.105 - 3TET H48 123 4.431 3.522 0.119 - 3TET H49 124 4.218 3.440 0.184 - 3TET H50 125 4.079 3.847 0.235 - 3TET H51 126 3.997 3.481 0.251 - 3TET H52 127 3.873 3.758 0.213 - 3TET H53 128 4.059 3.554 0.476 - 3TET H54 129 3.882 3.568 0.444 - 3TET H55 130 3.992 3.709 0.454 - 3TET H56 131 4.096 3.923 -0.034 - 3TET H57 132 4.057 3.879 -0.273 - 4TET C67 133 3.835 3.611 0.079 - 4TET O7 134 3.863 3.496 0.047 - 4TET C68 135 3.757 3.692 -0.019 - 4TET C69 136 3.648 3.640 -0.089 - 4TET C70 137 3.571 3.721 -0.177 - 4TET C71 138 3.608 3.856 -0.196 - 4TET C72 139 3.522 3.937 -0.284 - 4TET C73 140 3.483 4.067 -0.262 - 4TET C74 141 3.397 4.136 -0.348 - 4TET C75 142 3.356 4.083 -0.463 - 4TET O8 143 3.279 4.162 -0.543 - 4TET C76 144 3.193 4.100 -0.639 - 4TET C77 145 3.399 3.951 -0.496 - 4TET C78 146 3.479 3.879 -0.408 - 4TET C79 147 3.522 4.146 -0.137 - 4TET C80 148 3.595 4.265 -0.156 - 4TET C81 149 3.635 4.338 -0.046 - 4TET C82 150 3.613 4.293 0.083 - 4TET C83 151 3.543 4.172 0.104 - 4TET C84 152 3.496 4.098 -0.006 - 4TET C85 153 3.520 4.121 0.239 - 4TET N4 154 3.606 4.009 0.257 - 4TET C86 155 3.374 4.072 0.263 - 4TET C87 156 3.715 3.906 -0.125 - 4TET C88 157 3.790 3.827 -0.034 - 4TET H58 158 3.628 3.533 -0.091 - 4TET H59 159 3.490 3.669 -0.227 - 4TET H60 160 3.361 4.236 -0.326 - 4TET H61 161 3.108 4.057 -0.586 - 4TET H62 162 3.244 4.030 -0.707 - 4TET H63 163 3.161 4.182 -0.704 - 4TET H64 164 3.375 3.911 -0.595 - 4TET H65 165 3.497 3.775 -0.435 - 4TET H66 166 3.612 4.303 -0.256 - 4TET H67 167 3.683 4.435 -0.054 - 4TET H68 168 3.656 4.349 0.166 - 4TET H69 169 3.443 4.006 0.014 - 4TET H70 170 3.537 4.202 0.311 - 4TET H71 171 3.591 3.920 0.209 - 4TET H72 172 3.304 4.157 0.262 - 4TET H73 173 3.371 4.029 0.363 - 4TET H74 174 3.345 3.992 0.195 - 4TET H75 175 3.737 4.011 -0.143 - 4TET H76 176 3.877 3.864 0.021 - 5CAP C89 177 3.689 2.844 0.933 - 5CAP O9 178 3.737 2.822 0.795 - 5CAP H77 179 3.599 2.784 0.949 - 5CAP H78 180 3.658 2.948 0.943 - 5CAP H79 181 3.768 2.833 1.009 - 6CAP C90 182 3.909 4.323 0.389 - 6CAP C91 183 3.910 4.181 0.338 - 6CAP C92 184 3.982 4.096 0.444 - 6CAP C93 185 3.982 4.169 0.205 - 6CAP O10 186 3.772 4.145 0.340 - 6CAP C94 187 3.736 4.026 0.298 - 6CAP O11 188 3.802 3.923 0.285 - 6CAP H80 189 4.012 4.359 0.377 - 6CAP H81 190 3.870 4.337 0.490 - 6CAP H82 191 3.842 4.388 0.332 - 6CAP H83 192 4.030 4.006 0.405 - 6CAP H84 193 3.912 4.064 0.523 - 6CAP H85 194 4.056 4.162 0.490 - 6CAP H86 195 4.006 4.064 0.195 - 6CAP H87 196 3.916 4.204 0.125 - 6CAP H88 197 4.077 4.223 0.210 - 4.32344 4.32344 4.32344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 145200.0 - 197 - 1TET C1 1 3.825 2.742 0.702 - 1TET O1 2 3.880 2.811 0.780 - 1TET C2 3 3.899 2.718 0.576 - 1TET C3 4 4.020 2.776 0.554 - 1TET C4 5 4.091 2.750 0.436 - 1TET C5 6 4.042 2.656 0.342 - 1TET C6 7 4.126 2.618 0.220 - 1TET C7 8 4.197 2.710 0.136 - 1TET C8 9 4.274 2.661 0.028 - 1TET C9 10 4.287 2.527 0.001 - 1TET O2 11 4.369 2.486 -0.103 - 1TET C10 12 4.315 2.377 -0.180 - 1TET C11 13 4.219 2.436 0.082 - 1TET C12 14 4.144 2.476 0.188 - 1TET C13 15 4.188 2.853 0.155 - 1TET C14 16 4.300 2.939 0.158 - 1TET C15 17 4.294 3.078 0.162 - 1TET C16 18 4.166 3.139 0.153 - 1TET C17 19 4.054 3.055 0.155 - 1TET C18 20 4.059 2.915 0.153 - 1TET C19 21 3.916 3.124 0.156 - 1TET N1 22 3.870 3.194 0.035 - 1TET C20 23 3.902 3.223 0.273 - 1TET C21 24 3.918 2.590 0.370 - 1TET C22 25 3.845 2.626 0.480 - 1TET H1 26 4.069 2.838 0.627 - 1TET H2 27 4.176 2.811 0.407 - 1TET H3 28 4.334 2.729 -0.032 - 1TET H4 29 4.207 2.359 -0.173 - 1TET H5 30 4.361 2.287 -0.139 - 1TET H6 31 4.352 2.379 -0.283 - 1TET H7 32 4.225 2.330 0.057 - 1TET H8 33 4.094 2.400 0.249 - 1TET H9 34 4.395 2.887 0.156 - 1TET H10 35 4.379 3.145 0.172 - 1TET H11 36 4.165 3.247 0.158 - 1TET H12 37 3.966 2.859 0.145 - 1TET H13 38 3.854 3.039 0.190 - 1TET H14 39 3.875 3.296 0.040 - 1TET H15 40 3.941 3.324 0.254 - 1TET H16 41 3.953 3.178 0.358 - 1TET H17 42 3.798 3.235 0.307 - 1TET H18 43 3.886 2.517 0.296 - 1TET H19 44 3.755 2.566 0.492 - 2TET C23 45 3.810 3.136 -0.072 - 2TET O3 46 3.804 3.014 -0.081 - 2TET C24 47 3.754 3.218 -0.173 - 2TET C25 48 3.787 3.358 -0.175 - 2TET C26 49 3.739 3.436 -0.277 - 2TET C27 50 3.667 3.378 -0.382 - 2TET C28 51 3.620 3.460 -0.490 - 2TET C29 52 3.706 3.523 -0.586 - 2TET C30 53 3.649 3.611 -0.681 - 2TET C31 54 3.510 3.637 -0.681 - 2TET O4 55 3.446 3.723 -0.766 - 2TET C32 56 3.520 3.829 -0.830 - 2TET C33 57 3.431 3.575 -0.587 - 2TET C34 58 3.482 3.482 -0.497 - 2TET C35 59 3.845 3.503 -0.582 - 2TET C36 60 3.904 3.382 -0.595 - 2TET C37 61 4.043 3.370 -0.599 - 2TET C38 62 4.128 3.478 -0.598 - 2TET C39 63 4.073 3.604 -0.604 - 2TET C40 64 3.932 3.616 -0.591 - 2TET C41 65 4.160 3.723 -0.611 - 2TET N2 66 4.163 3.786 -0.479 - 2TET C42 67 4.118 3.826 -0.722 - 2TET C43 68 3.644 3.238 -0.387 - 2TET C44 69 3.681 3.163 -0.278 - 2TET H20 70 3.852 3.401 -0.099 - 2TET H21 71 3.760 3.543 -0.278 - 2TET H22 72 3.710 3.666 -0.751 - 2TET H23 73 3.575 3.786 -0.916 - 2TET H24 74 3.597 3.873 -0.766 - 2TET H25 75 3.450 3.902 -0.870 - 2TET H26 76 3.324 3.593 -0.588 - 2TET H27 77 3.412 3.430 -0.432 - 2TET H28 78 3.836 3.297 -0.602 - 2TET H29 79 4.089 3.271 -0.600 - 2TET H30 80 4.233 3.457 -0.609 - 2TET H31 81 3.890 3.714 -0.568 - 2TET H32 82 4.259 3.683 -0.638 - 2TET H33 83 4.113 3.738 -0.403 - 2TET H34 84 4.200 3.897 -0.738 - 2TET H35 85 4.031 3.886 -0.694 - 2TET H36 86 4.102 3.777 -0.819 - 2TET H37 87 3.591 3.194 -0.472 - 2TET H38 88 3.650 3.059 -0.279 - 3TET C45 89 4.272 3.867 -0.443 - 3TET O5 90 4.350 3.902 -0.535 - 3TET C46 91 4.289 3.935 -0.313 - 3TET C47 92 4.406 4.009 -0.286 - 3TET C48 93 4.419 4.060 -0.152 - 3TET C49 94 4.315 4.051 -0.057 - 3TET C50 95 4.323 4.121 0.076 - 3TET C51 96 4.288 4.052 0.193 - 3TET C52 97 4.283 4.123 0.316 - 3TET C53 98 4.318 4.264 0.323 - 3TET O6 99 4.304 4.329 0.447 - 3TET C54 100 4.310 4.471 0.455 - 3TET C55 101 4.360 4.324 0.200 - 3TET C56 102 4.370 4.251 0.086 - 3TET C57 103 4.265 3.904 0.189 - 3TET C58 104 4.361 3.816 0.141 - 3TET C59 105 4.335 3.676 0.131 - 3TET C60 106 4.218 3.625 0.184 - 3TET C61 107 4.124 3.711 0.236 - 3TET C62 108 4.146 3.847 0.235 - 3TET C63 109 3.992 3.657 0.290 - 3TET N3 110 3.877 3.709 0.218 - 3TET C64 111 3.972 3.697 0.437 - 3TET C65 112 4.199 3.982 -0.098 - 3TET C66 113 4.186 3.926 -0.221 - 3TET H39 114 4.482 4.026 -0.362 - 3TET H40 115 4.511 4.111 -0.127 - 3TET H41 116 4.257 4.068 0.407 - 3TET H42 117 4.410 4.507 0.427 - 3TET H43 118 4.281 4.509 0.553 - 3TET H44 119 4.242 4.506 0.378 - 3TET H45 120 4.382 4.430 0.195 - 3TET H46 121 4.417 4.296 -0.002 - 3TET H47 122 4.457 3.854 0.110 - 3TET H48 123 4.409 3.617 0.079 - 3TET H49 124 4.200 3.518 0.178 - 3TET H50 125 4.071 3.917 0.273 - 3TET H51 126 3.988 3.548 0.289 - 3TET H52 127 3.855 3.808 0.227 - 3TET H53 128 3.893 3.638 0.486 - 3TET H54 129 3.946 3.803 0.449 - 3TET H55 130 4.060 3.674 0.498 - 3TET H56 131 4.116 3.979 -0.027 - 3TET H57 132 4.096 3.869 -0.242 - 4TET C67 133 3.808 3.642 0.122 - 4TET O7 134 3.831 3.518 0.117 - 4TET C68 135 3.722 3.715 0.020 - 4TET C69 136 3.607 3.659 -0.034 - 4TET C70 137 3.527 3.732 -0.127 - 4TET C71 138 3.559 3.860 -0.175 - 4TET C72 139 3.481 3.938 -0.274 - 4TET C73 140 3.454 4.077 -0.263 - 4TET C74 141 3.383 4.145 -0.358 - 4TET C75 142 3.347 4.079 -0.477 - 4TET O8 143 3.291 4.160 -0.576 - 4TET C76 144 3.207 4.101 -0.676 - 4TET C77 145 3.380 3.945 -0.499 - 4TET C78 146 3.445 3.877 -0.394 - 4TET C79 147 3.493 4.165 -0.148 - 4TET C80 148 3.548 4.288 -0.177 - 4TET C81 149 3.586 4.374 -0.073 - 4TET C82 150 3.552 4.335 0.057 - 4TET C83 151 3.507 4.206 0.087 - 4TET C84 152 3.477 4.124 -0.020 - 4TET C85 153 3.498 4.162 0.234 - 4TET N4 154 3.604 4.061 0.261 - 4TET C86 155 3.367 4.092 0.271 - 4TET C87 156 3.683 3.913 -0.129 - 4TET C88 157 3.760 3.845 -0.032 - 4TET H58 158 3.588 3.558 0.005 - 4TET H59 159 3.440 3.680 -0.166 - 4TET H60 160 3.353 4.248 -0.339 - 4TET H61 161 3.264 4.073 -0.765 - 4TET H62 162 3.138 4.174 -0.718 - 4TET H63 163 3.154 4.012 -0.642 - 4TET H64 164 3.358 3.910 -0.600 - 4TET H65 165 3.478 3.773 -0.390 - 4TET H66 166 3.573 4.320 -0.278 - 4TET H67 167 3.638 4.468 -0.085 - 4TET H68 168 3.570 4.402 0.140 - 4TET H69 169 3.443 4.023 -0.000 - 4TET H70 170 3.513 4.241 0.308 - 4TET H71 171 3.600 3.971 0.214 - 4TET H72 172 3.377 4.039 0.367 - 4TET H73 173 3.329 4.012 0.207 - 4TET H74 174 3.288 4.168 0.270 - 4TET H75 175 3.723 4.011 -0.151 - 4TET H76 176 3.849 3.890 0.009 - 5CAP C89 177 3.622 2.734 0.823 - 5CAP O9 178 3.706 2.681 0.721 - 5CAP H77 179 3.540 2.664 0.848 - 5CAP H78 180 3.566 2.824 0.797 - 5CAP H79 181 3.685 2.759 0.909 - 6CAP C90 182 3.860 4.430 0.380 - 6CAP C91 183 3.885 4.286 0.332 - 6CAP C92 184 3.956 4.216 0.453 - 6CAP C93 185 3.973 4.288 0.213 - 6CAP O10 186 3.757 4.235 0.303 - 6CAP C94 187 3.739 4.099 0.276 - 6CAP O11 188 3.824 4.012 0.258 - 6CAP H80 189 3.951 4.488 0.395 - 6CAP H81 190 3.804 4.430 0.473 - 6CAP H82 191 3.790 4.476 0.310 - 6CAP H83 192 4.039 4.282 0.480 - 6CAP H84 193 4.003 4.122 0.421 - 6CAP H85 194 3.894 4.212 0.544 - 6CAP H86 195 4.010 4.186 0.196 - 6CAP H87 196 3.921 4.324 0.123 - 6CAP H88 197 4.051 4.361 0.232 - 4.31788 4.31788 4.31788 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146200.0 - 197 - 1TET C1 1 3.712 2.906 0.609 - 1TET O1 2 3.738 2.997 0.691 - 1TET C2 3 3.827 2.856 0.533 - 1TET C3 4 3.952 2.922 0.538 - 1TET C4 5 4.058 2.866 0.467 - 1TET C5 6 4.043 2.751 0.382 - 1TET C6 7 4.150 2.707 0.296 - 1TET C7 8 4.208 2.783 0.191 - 1TET C8 9 4.306 2.720 0.105 - 1TET C9 10 4.350 2.587 0.131 - 1TET O2 11 4.447 2.530 0.052 - 1TET C10 12 4.461 2.383 0.045 - 1TET C11 13 4.289 2.518 0.239 - 1TET C12 14 4.194 2.576 0.319 - 1TET C13 15 4.169 2.923 0.154 - 1TET C14 16 4.263 3.027 0.122 - 1TET C15 17 4.233 3.155 0.093 - 1TET C16 18 4.095 3.178 0.098 - 1TET C17 19 3.992 3.085 0.114 - 1TET C18 20 4.034 2.958 0.149 - 1TET C19 21 3.851 3.133 0.114 - 1TET N1 22 3.818 3.210 -0.006 - 1TET C20 23 3.822 3.212 0.239 - 1TET C21 24 3.917 2.698 0.369 - 1TET C22 25 3.815 2.748 0.450 - 1TET H1 26 3.968 3.009 0.602 - 1TET H2 27 4.150 2.923 0.478 - 1TET H3 28 4.346 2.772 0.018 - 1TET H4 29 4.557 2.360 -0.001 - 1TET H5 30 4.383 2.337 -0.017 - 1TET H6 31 4.465 2.348 0.149 - 1TET H7 32 4.329 2.422 0.270 - 1TET H8 33 4.151 2.515 0.398 - 1TET H9 34 4.365 2.989 0.117 - 1TET H10 35 4.311 3.229 0.079 - 1TET H11 36 4.062 3.280 0.093 - 1TET H12 37 3.953 2.890 0.173 - 1TET H13 38 3.791 3.042 0.117 - 1TET H14 39 3.824 3.311 -0.006 - 1TET H15 40 3.834 3.148 0.326 - 1TET H16 41 3.721 3.255 0.240 - 1TET H17 42 3.886 3.300 0.251 - 1TET H18 43 3.905 2.618 0.297 - 1TET H19 44 3.716 2.703 0.439 - 2TET C23 45 3.767 3.151 -0.118 - 2TET O3 46 3.751 3.030 -0.113 - 2TET C24 47 3.729 3.231 -0.231 - 2TET C25 48 3.746 3.374 -0.231 - 2TET C26 49 3.721 3.448 -0.348 - 2TET C27 50 3.669 3.392 -0.462 - 2TET C28 51 3.625 3.477 -0.566 - 2TET C29 52 3.709 3.558 -0.650 - 2TET C30 53 3.655 3.647 -0.743 - 2TET C31 54 3.517 3.654 -0.758 - 2TET O4 55 3.480 3.752 -0.850 - 2TET C32 56 3.339 3.760 -0.877 - 2TET C33 57 3.432 3.567 -0.690 - 2TET C34 58 3.490 3.478 -0.598 - 2TET C35 59 3.860 3.560 -0.648 - 2TET C36 60 3.937 3.442 -0.634 - 2TET C37 61 4.077 3.450 -0.611 - 2TET C38 62 4.136 3.574 -0.613 - 2TET C39 63 4.069 3.693 -0.637 - 2TET C40 64 3.926 3.688 -0.651 - 2TET C41 65 4.150 3.819 -0.646 - 2TET N2 66 4.171 3.869 -0.505 - 2TET C42 67 4.082 3.938 -0.706 - 2TET C43 68 3.640 3.251 -0.454 - 2TET C44 69 3.678 3.172 -0.345 - 2TET H20 70 3.784 3.429 -0.146 - 2TET H21 71 3.748 3.553 -0.346 - 2TET H22 72 3.726 3.708 -0.799 - 2TET H23 73 3.306 3.659 -0.907 - 2TET H24 74 3.316 3.827 -0.960 - 2TET H25 75 3.287 3.798 -0.789 - 2TET H26 76 3.324 3.582 -0.701 - 2TET H27 77 3.428 3.402 -0.551 - 2TET H28 78 3.889 3.344 -0.628 - 2TET H29 79 4.136 3.361 -0.592 - 2TET H30 80 4.240 3.581 -0.581 - 2TET H31 81 3.868 3.778 -0.668 - 2TET H32 82 4.242 3.798 -0.701 - 2TET H33 83 4.106 3.836 -0.434 - 2TET H34 84 4.148 4.024 -0.716 - 2TET H35 85 4.001 3.969 -0.638 - 2TET H36 86 4.034 3.913 -0.801 - 2TET H37 87 3.595 3.202 -0.539 - 2TET H38 88 3.657 3.066 -0.348 - 3TET C45 89 4.296 3.905 -0.463 - 3TET O5 90 4.381 3.928 -0.552 - 3TET C46 91 4.318 3.950 -0.327 - 3TET C47 92 4.447 3.979 -0.278 - 3TET C48 93 4.459 4.035 -0.147 - 3TET C49 94 4.360 4.030 -0.057 - 3TET C50 95 4.375 4.069 0.084 - 3TET C51 96 4.330 3.991 0.192 - 3TET C52 97 4.323 4.051 0.319 - 3TET C53 98 4.378 4.181 0.347 - 3TET O6 99 4.386 4.221 0.476 - 3TET C54 100 4.429 4.353 0.498 - 3TET C55 101 4.424 4.256 0.232 - 3TET C56 102 4.419 4.200 0.103 - 3TET C57 103 4.295 3.851 0.179 - 3TET C58 104 4.381 3.761 0.122 - 3TET C59 105 4.349 3.626 0.110 - 3TET C60 106 4.230 3.579 0.161 - 3TET C61 107 4.143 3.664 0.232 - 3TET C62 108 4.173 3.803 0.241 - 3TET C63 109 4.009 3.605 0.274 - 3TET N3 110 3.916 3.672 0.185 - 3TET C64 111 3.973 3.646 0.412 - 3TET C65 112 4.234 3.989 -0.103 - 3TET C66 113 4.205 3.968 -0.237 - 3TET H39 114 4.535 3.980 -0.342 - 3TET H40 115 4.557 4.076 -0.121 - 3TET H41 116 4.304 3.988 0.407 - 3TET H42 117 4.537 4.359 0.482 - 3TET H43 118 4.415 4.376 0.603 - 3TET H44 119 4.368 4.424 0.440 - 3TET H45 120 4.464 4.358 0.236 - 3TET H46 121 4.450 4.257 0.016 - 3TET H47 122 4.481 3.793 0.094 - 3TET H48 123 4.421 3.561 0.062 - 3TET H49 124 4.210 3.473 0.156 - 3TET H50 125 4.107 3.870 0.298 - 3TET H51 126 4.009 3.497 0.265 - 3TET H52 127 3.881 3.761 0.220 - 3TET H53 128 4.045 3.598 0.479 - 3TET H54 129 3.870 3.619 0.434 - 3TET H55 130 3.985 3.753 0.430 - 3TET H56 131 4.152 3.989 -0.031 - 3TET H57 132 4.106 3.941 -0.273 - 4TET C67 133 3.835 3.605 0.096 - 4TET O7 134 3.844 3.484 0.083 - 4TET C68 135 3.747 3.686 0.014 - 4TET C69 136 3.632 3.629 -0.033 - 4TET C70 137 3.547 3.693 -0.131 - 4TET C71 138 3.578 3.824 -0.172 - 4TET C72 139 3.489 3.908 -0.256 - 4TET C73 140 3.450 4.041 -0.226 - 4TET C74 141 3.364 4.112 -0.316 - 4TET C75 142 3.311 4.053 -0.426 - 4TET O8 143 3.218 4.124 -0.500 - 4TET C76 144 3.116 4.058 -0.570 - 4TET C77 145 3.336 3.916 -0.449 - 4TET C78 146 3.428 3.852 -0.369 - 4TET C79 147 3.496 4.118 -0.108 - 4TET C80 148 3.558 4.244 -0.126 - 4TET C81 149 3.595 4.315 -0.012 - 4TET C82 150 3.571 4.264 0.112 - 4TET C83 151 3.515 4.136 0.130 - 4TET C84 152 3.481 4.063 0.022 - 4TET C85 153 3.512 4.087 0.279 - 4TET N4 154 3.626 4.004 0.291 - 4TET C86 155 3.391 4.017 0.325 - 4TET C87 156 3.691 3.886 -0.117 - 4TET C88 157 3.778 3.818 -0.030 - 4TET H58 158 3.600 3.532 0.005 - 4TET H59 159 3.463 3.634 -0.166 - 4TET H60 160 3.332 4.212 -0.287 - 4TET H61 161 3.066 3.987 -0.504 - 4TET H62 162 3.150 4.004 -0.659 - 4TET H63 163 3.051 4.137 -0.608 - 4TET H64 164 3.293 3.867 -0.536 - 4TET H65 165 3.452 3.748 -0.388 - 4TET H66 166 3.570 4.276 -0.228 - 4TET H67 167 3.643 4.413 -0.022 - 4TET H68 168 3.599 4.329 0.195 - 4TET H69 169 3.433 3.967 0.034 - 4TET H70 170 3.512 4.173 0.346 - 4TET H71 171 3.606 3.905 0.284 - 4TET H72 172 3.398 3.920 0.275 - 4TET H73 173 3.301 4.071 0.296 - 4TET H74 174 3.397 3.996 0.432 - 4TET H75 175 3.718 3.986 -0.150 - 4TET H76 176 3.868 3.868 0.003 - 5CAP C89 177 3.479 2.910 0.656 - 5CAP O9 178 3.589 2.845 0.590 - 5CAP H77 179 3.490 2.918 0.765 - 5CAP H78 180 3.395 2.849 0.623 - 5CAP H79 181 3.465 3.009 0.612 - 6CAP C90 182 3.938 4.353 0.331 - 6CAP C91 183 3.929 4.201 0.334 - 6CAP C92 184 3.997 4.159 0.460 - 6CAP C93 185 4.015 4.154 0.219 - 6CAP O10 186 3.790 4.165 0.328 - 6CAP C94 187 3.759 4.035 0.312 - 6CAP O11 188 3.832 3.937 0.330 - 6CAP H80 189 3.888 4.397 0.245 - 6CAP H81 190 4.041 4.386 0.324 - 6CAP H82 191 3.897 4.395 0.424 - 6CAP H83 192 4.024 4.053 0.477 - 6CAP H84 193 3.934 4.178 0.546 - 6CAP H85 194 4.091 4.214 0.475 - 6CAP H86 195 4.114 4.200 0.221 - 6CAP H87 196 4.017 4.044 0.219 - 6CAP H88 197 3.968 4.186 0.126 - 4.31925 4.31925 4.31925 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 147000.0 - 197 - 1TET C1 1 3.852 2.796 0.718 - 1TET O1 2 3.734 2.790 0.757 - 1TET C2 3 3.890 2.753 0.580 - 1TET C3 4 3.802 2.678 0.502 - 1TET C4 5 3.823 2.657 0.370 - 1TET C5 6 3.950 2.690 0.317 - 1TET C6 7 3.994 2.642 0.188 - 1TET C7 8 4.047 2.724 0.090 - 1TET C8 9 4.096 2.658 -0.022 - 1TET C9 10 4.097 2.516 -0.036 - 1TET O2 11 4.152 2.464 -0.157 - 1TET C10 12 4.128 2.324 -0.190 - 1TET C11 13 4.040 2.438 0.062 - 1TET C12 14 3.983 2.500 0.171 - 1TET C13 15 4.051 2.870 0.084 - 1TET C14 16 4.171 2.942 0.052 - 1TET C15 17 4.174 3.083 0.053 - 1TET C16 18 4.061 3.152 0.088 - 1TET C17 19 3.940 3.088 0.106 - 1TET C18 20 3.938 2.942 0.121 - 1TET C19 21 3.806 3.159 0.131 - 1TET N1 22 3.792 3.263 0.035 - 1TET C20 23 3.802 3.212 0.271 - 1TET C21 24 4.042 2.763 0.389 - 1TET C22 25 4.011 2.792 0.524 - 1TET H1 26 3.708 2.635 0.537 - 1TET H2 27 3.763 2.594 0.306 - 1TET H3 28 4.132 2.710 -0.111 - 1TET H4 29 4.023 2.296 -0.182 - 1TET H5 30 4.182 2.256 -0.123 - 1TET H6 31 4.171 2.308 -0.288 - 1TET H7 32 4.025 2.332 0.052 - 1TET H8 33 3.942 2.440 0.252 - 1TET H9 34 4.260 2.889 0.022 - 1TET H10 35 4.265 3.135 0.024 - 1TET H11 36 4.058 3.260 0.083 - 1TET H12 37 3.840 2.897 0.132 - 1TET H13 38 3.720 3.092 0.120 - 1TET H14 39 3.837 3.352 0.052 - 1TET H15 40 3.732 3.296 0.285 - 1TET H16 41 3.900 3.254 0.293 - 1TET H17 42 3.776 3.131 0.341 - 1TET H18 43 4.141 2.774 0.346 - 1TET H19 44 4.080 2.852 0.583 - 2TET C23 45 3.746 3.236 -0.094 - 2TET O3 46 3.691 3.128 -0.115 - 2TET C24 47 3.746 3.331 -0.210 - 2TET C25 48 3.822 3.453 -0.199 - 2TET C26 49 3.820 3.547 -0.307 - 2TET C27 50 3.727 3.529 -0.413 - 2TET C28 51 3.727 3.626 -0.521 - 2TET C29 52 3.836 3.665 -0.599 - 2TET C30 53 3.814 3.765 -0.699 - 2TET C31 54 3.690 3.830 -0.711 - 2TET O4 55 3.682 3.925 -0.806 - 2TET C32 56 3.560 3.933 -0.880 - 2TET C33 57 3.583 3.790 -0.627 - 2TET C34 58 3.600 3.685 -0.543 - 2TET C35 59 3.974 3.611 -0.595 - 2TET C36 60 3.999 3.473 -0.579 - 2TET C37 61 4.129 3.426 -0.576 - 2TET C38 62 4.241 3.517 -0.605 - 2TET C39 63 4.216 3.653 -0.624 - 2TET C40 64 4.084 3.700 -0.610 - 2TET C41 65 4.335 3.746 -0.638 - 2TET N2 66 4.330 3.837 -0.525 - 2TET C42 67 4.323 3.834 -0.762 - 2TET C43 68 3.647 3.417 -0.415 - 2TET C44 69 3.649 3.318 -0.313 - 2TET H20 70 3.883 3.473 -0.112 - 2TET H21 71 3.882 3.634 -0.296 - 2TET H22 72 3.891 3.800 -0.768 - 2TET H23 73 3.578 3.979 -0.978 - 2TET H24 74 3.488 3.994 -0.824 - 2TET H25 75 3.522 3.833 -0.898 - 2TET H26 76 3.487 3.839 -0.635 - 2TET H27 77 3.511 3.658 -0.486 - 2TET H28 78 3.917 3.403 -0.572 - 2TET H29 79 4.145 3.319 -0.565 - 2TET H30 80 4.338 3.469 -0.608 - 2TET H31 81 4.076 3.808 -0.612 - 2TET H32 82 4.429 3.691 -0.640 - 2TET H33 83 4.239 3.870 -0.493 - 2TET H34 84 4.300 3.767 -0.846 - 2TET H35 85 4.425 3.872 -0.776 - 2TET H36 86 4.249 3.915 -0.760 - 2TET H37 87 3.580 3.412 -0.499 - 2TET H38 88 3.593 3.225 -0.324 - 3TET C45 89 4.436 3.891 -0.454 - 3TET O5 90 4.548 3.873 -0.496 - 3TET C46 91 4.407 3.972 -0.335 - 3TET C47 92 4.304 3.939 -0.251 - 3TET C48 93 4.284 4.016 -0.134 - 3TET C49 94 4.369 4.117 -0.092 - 3TET C50 95 4.333 4.193 0.024 - 3TET C51 96 4.317 4.128 0.148 - 3TET C52 97 4.282 4.205 0.261 - 3TET C53 98 4.279 4.343 0.258 - 3TET O6 99 4.258 4.422 0.369 - 3TET C54 100 4.290 4.371 0.496 - 3TET C55 101 4.298 4.407 0.134 - 3TET C56 102 4.319 4.332 0.018 - 3TET C57 103 4.323 3.983 0.166 - 3TET C58 104 4.435 3.905 0.141 - 3TET C59 105 4.440 3.769 0.158 - 3TET C60 106 4.323 3.706 0.205 - 3TET C61 107 4.210 3.781 0.241 - 3TET C62 108 4.214 3.918 0.220 - 3TET C63 109 4.090 3.705 0.300 - 3TET N3 110 3.961 3.727 0.229 - 3TET C64 111 4.068 3.757 0.445 - 3TET C65 112 4.482 4.148 -0.176 - 3TET C66 113 4.499 4.076 -0.299 - 3TET H39 114 4.235 3.858 -0.277 - 3TET H40 115 4.196 4.007 -0.070 - 3TET H41 116 4.262 4.156 0.355 - 3TET H42 117 4.309 4.459 0.559 - 3TET H43 118 4.375 4.303 0.498 - 3TET H44 119 4.204 4.313 0.532 - 3TET H45 120 4.298 4.515 0.126 - 3TET H46 121 4.339 4.376 -0.080 - 3TET H47 122 4.519 3.962 0.099 - 3TET H48 123 4.528 3.709 0.132 - 3TET H49 124 4.321 3.598 0.219 - 3TET H50 125 4.125 3.976 0.244 - 3TET H51 126 4.116 3.600 0.304 - 3TET H52 127 3.937 3.821 0.198 - 3TET H53 128 4.163 3.749 0.499 - 3TET H54 129 3.986 3.700 0.489 - 3TET H55 130 4.027 3.859 0.436 - 3TET H56 131 4.559 4.219 -0.150 - 3TET H57 132 4.584 4.094 -0.365 - 4TET C67 133 3.881 3.627 0.181 - 4TET O7 134 3.915 3.516 0.205 - 4TET C68 135 3.759 3.651 0.101 - 4TET C69 136 3.653 3.554 0.096 - 4TET C70 137 3.548 3.573 0.014 - 4TET C71 138 3.540 3.689 -0.072 - 4TET C72 139 3.420 3.702 -0.166 - 4TET C73 140 3.340 3.820 -0.173 - 4TET C74 141 3.229 3.827 -0.259 - 4TET C75 142 3.194 3.717 -0.340 - 4TET O8 143 3.088 3.715 -0.424 - 4TET C76 144 3.013 3.841 -0.448 - 4TET C77 145 3.268 3.601 -0.327 - 4TET C78 146 3.376 3.588 -0.238 - 4TET C79 147 3.368 3.944 -0.092 - 4TET C80 148 3.366 4.071 -0.161 - 4TET C81 149 3.406 4.188 -0.092 - 4TET C82 150 3.442 4.182 0.039 - 4TET C83 151 3.446 4.062 0.108 - 4TET C84 152 3.402 3.945 0.037 - 4TET C85 153 3.501 4.056 0.251 - 4TET N4 154 3.630 3.991 0.240 - 4TET C86 155 3.409 3.989 0.345 - 4TET C87 156 3.643 3.782 -0.063 - 4TET C88 157 3.755 3.764 0.017 - 4TET H58 158 3.659 3.458 0.150 - 4TET H59 159 3.472 3.496 0.007 - 4TET H60 160 3.175 3.921 -0.264 - 4TET H61 161 2.993 3.888 -0.351 - 4TET H62 162 2.925 3.808 -0.503 - 4TET H63 163 3.070 3.909 -0.512 - 4TET H64 164 3.242 3.510 -0.380 - 4TET H65 165 3.436 3.498 -0.234 - 4TET H66 166 3.335 4.077 -0.265 - 4TET H67 167 3.403 4.285 -0.138 - 4TET H68 168 3.482 4.269 0.092 - 4TET H69 169 3.407 3.848 0.086 - 4TET H70 170 3.504 4.159 0.290 - 4TET H71 171 3.638 3.898 0.201 - 4TET H72 172 3.457 3.969 0.441 - 4TET H73 173 3.392 3.888 0.307 - 4TET H74 174 3.317 4.046 0.357 - 4TET H75 175 3.625 3.872 -0.121 - 4TET H76 176 3.838 3.833 0.019 - 5CAP C89 177 3.927 2.886 0.930 - 5CAP O9 178 3.953 2.841 0.794 - 5CAP H77 179 3.855 2.969 0.932 - 5CAP H78 180 4.016 2.914 0.985 - 5CAP H79 181 3.882 2.802 0.985 - 6CAP C90 182 3.958 4.232 0.365 - 6CAP C91 183 3.861 4.286 0.259 - 6CAP C92 184 3.939 4.311 0.125 - 6CAP C93 185 3.804 4.424 0.300 - 6CAP O10 186 3.746 4.199 0.239 - 6CAP C94 187 3.748 4.064 0.225 - 6CAP O11 188 3.849 4.000 0.209 - 6CAP H80 189 4.027 4.313 0.393 - 6CAP H81 190 4.020 4.151 0.328 - 6CAP H82 191 3.905 4.189 0.450 - 6CAP H83 192 4.002 4.226 0.098 - 6CAP H84 193 4.005 4.398 0.140 - 6CAP H85 194 3.875 4.331 0.039 - 6CAP H86 195 3.756 4.476 0.217 - 6CAP H87 196 3.736 4.407 0.384 - 6CAP H88 197 3.886 4.486 0.335 - 4.32761 4.32761 4.32761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 147200.0 - 197 - 1TET C1 1 3.838 2.807 0.713 - 1TET O1 2 3.916 2.838 0.797 - 1TET C2 3 3.882 2.780 0.576 - 1TET C3 4 4.012 2.798 0.535 - 1TET C4 5 4.064 2.766 0.408 - 1TET C5 6 3.979 2.707 0.321 - 1TET C6 7 4.021 2.656 0.188 - 1TET C7 8 4.104 2.727 0.097 - 1TET C8 9 4.150 2.661 -0.015 - 1TET C9 10 4.123 2.529 -0.039 - 1TET O2 11 4.174 2.464 -0.150 - 1TET C10 12 4.257 2.351 -0.129 - 1TET C11 13 4.039 2.457 0.049 - 1TET C12 14 3.987 2.525 0.155 - 1TET C13 15 4.131 2.871 0.111 - 1TET C14 16 4.256 2.929 0.090 - 1TET C15 17 4.278 3.071 0.100 - 1TET C16 18 4.166 3.150 0.129 - 1TET C17 19 4.037 3.094 0.146 - 1TET C18 20 4.022 2.959 0.135 - 1TET C19 21 3.916 3.186 0.178 - 1TET N1 22 3.887 3.263 0.062 - 1TET C20 23 3.953 3.280 0.298 - 1TET C21 24 3.846 2.690 0.356 - 1TET C22 25 3.791 2.733 0.479 - 1TET H1 26 4.089 2.841 0.597 - 1TET H2 27 4.171 2.781 0.395 - 1TET H3 28 4.213 2.712 -0.086 - 1TET H4 29 4.271 2.296 -0.222 - 1TET H5 30 4.204 2.288 -0.057 - 1TET H6 31 4.355 2.378 -0.089 - 1TET H7 32 4.008 2.355 0.030 - 1TET H8 33 3.931 2.460 0.221 - 1TET H9 34 4.334 2.855 0.075 - 1TET H10 35 4.377 3.113 0.086 - 1TET H11 36 4.178 3.258 0.131 - 1TET H12 37 3.921 2.920 0.139 - 1TET H13 38 3.825 3.130 0.201 - 1TET H14 39 3.910 3.363 0.065 - 1TET H15 40 3.990 3.224 0.385 - 1TET H16 41 3.869 3.342 0.331 - 1TET H17 42 4.030 3.354 0.274 - 1TET H18 43 3.776 2.636 0.294 - 1TET H19 44 3.685 2.726 0.499 - 2TET C23 45 3.799 3.212 -0.037 - 2TET O3 46 3.748 3.100 -0.022 - 2TET C24 47 3.764 3.292 -0.158 - 2TET C25 48 3.808 3.421 -0.186 - 2TET C26 49 3.775 3.484 -0.314 - 2TET C27 50 3.700 3.418 -0.414 - 2TET C28 51 3.652 3.487 -0.532 - 2TET C29 52 3.732 3.544 -0.633 - 2TET C30 53 3.667 3.608 -0.741 - 2TET C31 54 3.528 3.604 -0.754 - 2TET O4 55 3.457 3.640 -0.866 - 2TET C32 56 3.519 3.725 -0.966 - 2TET C33 57 3.456 3.543 -0.652 - 2TET C34 58 3.513 3.497 -0.537 - 2TET C35 59 3.885 3.526 -0.642 - 2TET C36 60 3.941 3.401 -0.605 - 2TET C37 61 4.085 3.392 -0.609 - 2TET C38 62 4.167 3.504 -0.631 - 2TET C39 63 4.117 3.629 -0.654 - 2TET C40 64 3.973 3.637 -0.659 - 2TET C41 65 4.208 3.750 -0.682 - 2TET N2 66 4.189 3.847 -0.573 - 2TET C42 67 4.157 3.813 -0.813 - 2TET C43 68 3.659 3.286 -0.386 - 2TET C44 69 3.691 3.223 -0.264 - 2TET H20 70 3.879 3.478 -0.125 - 2TET H21 71 3.804 3.585 -0.339 - 2TET H22 72 3.729 3.645 -0.822 - 2TET H23 73 3.451 3.745 -1.049 - 2TET H24 74 3.598 3.665 -1.012 - 2TET H25 75 3.563 3.815 -0.922 - 2TET H26 76 3.348 3.548 -0.658 - 2TET H27 77 3.443 3.465 -0.461 - 2TET H28 78 3.881 3.316 -0.573 - 2TET H29 79 4.142 3.301 -0.589 - 2TET H30 80 4.274 3.488 -0.636 - 2TET H31 81 3.921 3.731 -0.674 - 2TET H32 82 4.311 3.715 -0.683 - 2TET H33 83 4.102 3.838 -0.521 - 2TET H34 84 4.209 3.908 -0.827 - 2TET H35 85 4.050 3.838 -0.814 - 2TET H36 86 4.178 3.746 -0.897 - 2TET H37 87 3.597 3.229 -0.454 - 2TET H38 88 3.659 3.120 -0.258 - 3TET C45 89 4.275 3.948 -0.536 - 3TET O5 90 4.373 3.966 -0.614 - 3TET C46 91 4.271 4.007 -0.397 - 3TET C47 92 4.379 4.094 -0.360 - 3TET C48 93 4.384 4.155 -0.234 - 3TET C49 94 4.278 4.122 -0.139 - 3TET C50 95 4.294 4.186 -0.007 - 3TET C51 96 4.287 4.111 0.113 - 3TET C52 97 4.302 4.186 0.234 - 3TET C53 98 4.320 4.323 0.241 - 3TET O6 99 4.331 4.393 0.359 - 3TET C54 100 4.335 4.322 0.481 - 3TET C55 101 4.338 4.386 0.123 - 3TET C56 102 4.318 4.326 -0.004 - 3TET C57 103 4.280 3.969 0.126 - 3TET C58 104 4.372 3.884 0.057 - 3TET C59 105 4.367 3.743 0.060 - 3TET C60 106 4.271 3.681 0.140 - 3TET C61 107 4.181 3.760 0.212 - 3TET C62 108 4.180 3.902 0.201 - 3TET C63 109 4.075 3.690 0.296 - 3TET N3 110 3.946 3.738 0.242 - 3TET C64 111 4.082 3.724 0.442 - 3TET C65 112 4.171 4.039 -0.177 - 3TET C66 113 4.165 3.990 -0.306 - 3TET H39 114 4.457 4.112 -0.434 - 3TET H40 115 4.474 4.207 -0.205 - 3TET H41 116 4.287 4.129 0.326 - 3TET H42 117 4.369 4.393 0.557 - 3TET H43 118 4.404 4.236 0.472 - 3TET H44 119 4.236 4.287 0.511 - 3TET H45 120 4.351 4.494 0.132 - 3TET H46 121 4.327 4.385 -0.095 - 3TET H47 122 4.447 3.926 -0.009 - 3TET H48 123 4.433 3.695 -0.012 - 3TET H49 124 4.266 3.573 0.142 - 3TET H50 125 4.107 3.958 0.258 - 3TET H51 126 4.085 3.581 0.284 - 3TET H52 127 3.920 3.834 0.263 - 3TET H53 128 4.012 3.662 0.499 - 3TET H54 129 4.055 3.829 0.457 - 3TET H55 130 4.185 3.718 0.477 - 3TET H56 131 4.088 4.027 -0.108 - 3TET H57 132 4.081 3.927 -0.333 - 4TET C67 133 3.882 3.661 0.151 - 4TET O7 134 3.913 3.545 0.128 - 4TET C68 135 3.779 3.726 0.062 - 4TET C69 136 3.670 3.653 0.022 - 4TET C70 137 3.589 3.709 -0.072 - 4TET C71 138 3.600 3.837 -0.123 - 4TET C72 139 3.507 3.891 -0.232 - 4TET C73 140 3.469 4.022 -0.252 - 4TET C74 141 3.397 4.053 -0.369 - 4TET C75 142 3.345 3.954 -0.455 - 4TET O8 143 3.261 3.984 -0.558 - 4TET C76 144 3.202 3.880 -0.641 - 4TET C77 145 3.372 3.820 -0.419 - 4TET C78 146 3.455 3.792 -0.313 - 4TET C79 147 3.508 4.130 -0.162 - 4TET C80 148 3.561 4.254 -0.213 - 4TET C81 149 3.606 4.354 -0.116 - 4TET C82 150 3.600 4.325 0.024 - 4TET C83 151 3.554 4.205 0.071 - 4TET C84 152 3.505 4.113 -0.019 - 4TET C85 153 3.560 4.172 0.221 - 4TET N4 154 3.650 4.060 0.250 - 4TET C86 155 3.420 4.130 0.276 - 4TET C87 156 3.721 3.901 -0.089 - 4TET C88 157 3.805 3.854 0.012 - 4TET H58 158 3.645 3.552 0.057 - 4TET H59 159 3.511 3.645 -0.111 - 4TET H60 160 3.381 4.159 -0.386 - 4TET H61 161 3.135 3.933 -0.709 - 4TET H62 162 3.153 3.811 -0.571 - 4TET H63 163 3.278 3.828 -0.701 - 4TET H64 164 3.338 3.737 -0.479 - 4TET H65 165 3.491 3.691 -0.298 - 4TET H66 166 3.571 4.284 -0.317 - 4TET H67 167 3.648 4.452 -0.138 - 4TET H68 168 3.635 4.406 0.087 - 4TET H69 169 3.454 4.026 0.020 - 4TET H70 170 3.600 4.258 0.277 - 4TET H71 171 3.666 3.981 0.187 - 4TET H72 172 3.418 4.131 0.385 - 4TET H73 173 3.398 4.029 0.239 - 4TET H74 174 3.345 4.196 0.234 - 4TET H75 175 3.749 3.986 -0.151 - 4TET H76 176 3.890 3.913 0.040 - 5CAP C89 177 3.650 2.821 0.855 - 5CAP O9 178 3.704 2.799 0.724 - 5CAP H77 179 3.659 2.927 0.877 - 5CAP H78 180 3.699 2.769 0.938 - 5CAP H79 181 3.546 2.788 0.866 - 6CAP C90 182 3.751 4.272 0.660 - 6CAP C91 183 3.801 4.156 0.573 - 6CAP C92 184 3.786 4.028 0.666 - 6CAP C93 185 3.943 4.197 0.528 - 6CAP O10 186 3.710 4.151 0.463 - 6CAP C94 187 3.740 4.066 0.357 - 6CAP O11 188 3.828 3.987 0.346 - 6CAP H80 189 3.815 4.292 0.746 - 6CAP H81 190 3.652 4.256 0.704 - 6CAP H82 191 3.746 4.365 0.603 - 6CAP H83 192 3.752 3.951 0.596 - 6CAP H84 193 3.711 4.036 0.745 - 6CAP H85 194 3.886 4.004 0.702 - 6CAP H86 195 4.015 4.210 0.610 - 6CAP H87 196 3.991 4.122 0.466 - 6CAP H88 197 3.930 4.288 0.467 - 4.32195 4.32195 4.32195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148400.0 - 197 - 1TET C1 1 3.803 2.874 0.645 - 1TET O1 2 3.698 2.810 0.668 - 1TET C2 3 3.891 2.824 0.539 - 1TET C3 4 3.855 2.724 0.444 - 1TET C4 5 3.943 2.668 0.348 - 1TET C5 6 4.061 2.741 0.326 - 1TET C6 7 4.155 2.704 0.221 - 1TET C7 8 4.207 2.794 0.120 - 1TET C8 9 4.295 2.757 0.020 - 1TET C9 10 4.336 2.623 0.013 - 1TET O2 11 4.417 2.561 -0.078 - 1TET C10 12 4.464 2.639 -0.188 - 1TET C11 13 4.290 2.529 0.109 - 1TET C12 14 4.203 2.569 0.215 - 1TET C13 15 4.159 2.935 0.114 - 1TET C14 16 4.245 3.042 0.108 - 1TET C15 17 4.206 3.173 0.125 - 1TET C16 18 4.070 3.201 0.141 - 1TET C17 19 3.970 3.099 0.149 - 1TET C18 20 4.018 2.966 0.139 - 1TET C19 21 3.824 3.122 0.161 - 1TET N1 22 3.773 3.206 0.052 - 1TET C20 23 3.790 3.171 0.293 - 1TET C21 24 4.097 2.842 0.418 - 1TET C22 25 4.019 2.878 0.525 - 1TET H1 26 3.757 2.680 0.444 - 1TET H2 27 3.912 2.590 0.278 - 1TET H3 28 4.330 2.832 -0.051 - 1TET H4 29 4.394 2.718 -0.212 - 1TET H5 30 4.478 2.587 -0.284 - 1TET H6 31 4.561 2.687 -0.168 - 1TET H7 32 4.322 2.425 0.103 - 1TET H8 33 4.172 2.503 0.296 - 1TET H9 34 4.351 3.022 0.095 - 1TET H10 35 4.275 3.257 0.125 - 1TET H11 36 4.028 3.301 0.146 - 1TET H12 37 3.946 2.886 0.148 - 1TET H13 38 3.777 3.023 0.166 - 1TET H14 39 3.794 3.304 0.038 - 1TET H15 40 3.829 3.107 0.373 - 1TET H16 41 3.681 3.180 0.295 - 1TET H17 42 3.828 3.268 0.327 - 1TET H18 43 4.195 2.886 0.400 - 1TET H19 44 4.047 2.960 0.591 - 2TET C23 45 3.710 3.159 -0.063 - 2TET O3 46 3.678 3.037 -0.066 - 2TET C24 47 3.678 3.234 -0.181 - 2TET C25 48 3.736 3.359 -0.200 - 2TET C26 49 3.706 3.436 -0.316 - 2TET C27 50 3.612 3.387 -0.412 - 2TET C28 51 3.573 3.472 -0.528 - 2TET C29 52 3.668 3.539 -0.612 - 2TET C30 53 3.620 3.628 -0.709 - 2TET C31 54 3.483 3.649 -0.722 - 2TET O4 55 3.414 3.725 -0.809 - 2TET C32 56 3.496 3.810 -0.889 - 2TET C33 57 3.395 3.586 -0.634 - 2TET C34 58 3.433 3.503 -0.539 - 2TET C35 59 3.814 3.517 -0.596 - 2TET C36 60 3.857 3.388 -0.592 - 2TET C37 61 3.994 3.360 -0.597 - 2TET C38 62 4.094 3.453 -0.595 - 2TET C39 63 4.057 3.592 -0.595 - 2TET C40 64 3.913 3.622 -0.601 - 2TET C41 65 4.158 3.704 -0.597 - 2TET N2 66 4.178 3.769 -0.474 - 2TET C42 67 4.117 3.819 -0.693 - 2TET C43 68 3.553 3.266 -0.391 - 2TET C44 69 3.584 3.193 -0.275 - 2TET H20 70 3.811 3.390 -0.129 - 2TET H21 71 3.758 3.530 -0.331 - 2TET H22 72 3.696 3.682 -0.765 - 2TET H23 73 3.560 3.876 -0.830 - 2TET H24 74 3.430 3.870 -0.950 - 2TET H25 75 3.559 3.757 -0.961 - 2TET H26 76 3.290 3.610 -0.643 - 2TET H27 77 3.374 3.445 -0.467 - 2TET H28 78 3.781 3.310 -0.598 - 2TET H29 79 4.020 3.255 -0.603 - 2TET H30 80 4.196 3.419 -0.592 - 2TET H31 81 3.877 3.724 -0.609 - 2TET H32 82 4.253 3.662 -0.633 - 2TET H33 83 4.095 3.775 -0.416 - 2TET H34 84 4.085 3.768 -0.785 - 2TET H35 85 4.195 3.892 -0.714 - 2TET H36 86 4.036 3.880 -0.652 - 2TET H37 87 3.485 3.222 -0.465 - 2TET H38 88 3.537 3.097 -0.256 - 3TET C45 89 4.292 3.837 -0.438 - 3TET O5 90 4.392 3.825 -0.508 - 3TET C46 91 4.302 3.893 -0.301 - 3TET C47 92 4.190 3.921 -0.217 - 3TET C48 93 4.207 3.974 -0.092 - 3TET C49 94 4.327 3.999 -0.033 - 3TET C50 95 4.343 4.051 0.105 - 3TET C51 96 4.320 3.975 0.220 - 3TET C52 97 4.341 4.031 0.346 - 3TET C53 98 4.352 4.165 0.362 - 3TET O6 99 4.346 4.215 0.488 - 3TET C54 100 4.318 4.356 0.501 - 3TET C55 101 4.374 4.242 0.243 - 3TET C56 102 4.380 4.183 0.121 - 3TET C57 103 4.287 3.836 0.217 - 3TET C58 104 4.376 3.738 0.184 - 3TET C59 105 4.349 3.602 0.194 - 3TET C60 106 4.221 3.562 0.237 - 3TET C61 107 4.120 3.659 0.255 - 3TET C62 108 4.159 3.794 0.251 - 3TET C63 109 3.984 3.614 0.298 - 3TET N3 110 3.879 3.676 0.209 - 3TET C64 111 3.949 3.658 0.437 - 3TET C65 112 4.443 3.974 -0.113 - 3TET C66 113 4.428 3.926 -0.244 - 3TET H39 114 4.093 3.909 -0.264 - 3TET H40 115 4.114 3.994 -0.040 - 3TET H41 116 4.328 3.964 0.431 - 3TET H42 117 4.411 4.414 0.498 - 3TET H43 118 4.273 4.373 0.600 - 3TET H44 119 4.253 4.401 0.425 - 3TET H45 120 4.388 4.349 0.238 - 3TET H46 121 4.396 4.254 0.039 - 3TET H47 122 4.475 3.770 0.151 - 3TET H48 123 4.433 3.535 0.182 - 3TET H49 124 4.206 3.456 0.251 - 3TET H50 125 4.080 3.866 0.273 - 3TET H51 126 3.987 3.505 0.287 - 3TET H52 127 3.847 3.770 0.232 - 3TET H53 128 4.014 3.610 0.512 - 3TET H54 129 3.847 3.631 0.465 - 3TET H55 130 3.961 3.765 0.455 - 3TET H56 131 4.541 3.995 -0.075 - 3TET H57 132 4.514 3.906 -0.309 - 4TET C67 133 3.807 3.610 0.112 - 4TET O7 134 3.816 3.493 0.102 - 4TET C68 135 3.729 3.685 0.012 - 4TET C69 136 3.615 3.634 -0.053 - 4TET C70 137 3.541 3.711 -0.141 - 4TET C71 138 3.589 3.841 -0.176 - 4TET C72 139 3.523 3.922 -0.281 - 4TET C73 140 3.492 4.061 -0.269 - 4TET C74 141 3.429 4.128 -0.374 - 4TET C75 142 3.403 4.064 -0.496 - 4TET O8 143 3.339 4.137 -0.597 - 4TET C76 144 3.238 4.081 -0.688 - 4TET C77 145 3.441 3.932 -0.512 - 4TET C78 146 3.497 3.858 -0.408 - 4TET C79 147 3.524 4.143 -0.150 - 4TET C80 148 3.567 4.274 -0.163 - 4TET C81 149 3.589 4.354 -0.055 - 4TET C82 150 3.563 4.314 0.074 - 4TET C83 151 3.516 4.184 0.095 - 4TET C84 152 3.499 4.099 -0.018 - 4TET C85 153 3.494 4.131 0.234 - 4TET N4 154 3.586 4.023 0.256 - 4TET C86 155 3.345 4.100 0.248 - 4TET C87 156 3.701 3.894 -0.107 - 4TET C88 157 3.768 3.819 -0.013 - 4TET H58 158 3.577 3.533 -0.037 - 4TET H59 159 3.451 3.666 -0.181 - 4TET H60 160 3.407 4.234 -0.369 - 4TET H61 161 3.174 4.006 -0.639 - 4TET H62 162 3.291 4.035 -0.772 - 4TET H63 163 3.171 4.153 -0.735 - 4TET H64 164 3.421 3.874 -0.602 - 4TET H65 165 3.514 3.753 -0.427 - 4TET H66 166 3.589 4.317 -0.261 - 4TET H67 167 3.621 4.455 -0.076 - 4TET H68 168 3.587 4.382 0.155 - 4TET H69 169 3.456 4.004 0.012 - 4TET H70 170 3.515 4.212 0.306 - 4TET H71 171 3.581 3.941 0.195 - 4TET H72 172 3.317 4.020 0.180 - 4TET H73 173 3.270 4.177 0.230 - 4TET H74 174 3.328 4.068 0.351 - 4TET H75 175 3.735 3.994 -0.129 - 4TET H76 176 3.854 3.859 0.037 - 5CAP C89 177 3.790 2.985 0.842 - 5CAP O9 178 3.848 2.980 0.713 - 5CAP H77 179 3.805 2.893 0.899 - 5CAP H78 180 3.685 3.012 0.828 - 5CAP H79 181 3.836 3.068 0.897 - 6CAP C90 182 3.897 4.339 0.391 - 6CAP C91 183 3.902 4.187 0.350 - 6CAP C92 184 3.981 4.110 0.449 - 6CAP C93 185 3.975 4.184 0.215 - 6CAP O10 186 3.763 4.152 0.334 - 6CAP C94 187 3.717 4.033 0.300 - 6CAP O11 188 3.778 3.931 0.293 - 6CAP H80 189 3.835 4.360 0.479 - 6CAP H81 190 3.866 4.400 0.306 - 6CAP H82 191 3.998 4.373 0.417 - 6CAP H83 192 3.994 4.004 0.429 - 6CAP H84 193 3.928 4.120 0.545 - 6CAP H85 194 4.083 4.144 0.471 - 6CAP H86 195 3.911 4.198 0.127 - 6CAP H87 196 4.046 4.267 0.213 - 6CAP H88 197 4.032 4.093 0.197 - 4.32683 4.32683 4.32683 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148600.0 - 197 - 1TET C1 1 3.965 2.893 0.718 - 1TET O1 2 4.037 2.987 0.755 - 1TET C2 3 3.990 2.828 0.588 - 1TET C3 4 4.098 2.867 0.506 - 1TET C4 5 4.125 2.802 0.382 - 1TET C5 6 4.048 2.687 0.347 - 1TET C6 7 4.078 2.616 0.218 - 1TET C7 8 4.120 2.674 0.097 - 1TET C8 9 4.149 2.588 -0.012 - 1TET C9 10 4.132 2.448 0.003 - 1TET O2 11 4.165 2.372 -0.104 - 1TET C10 12 4.073 2.266 -0.124 - 1TET C11 13 4.106 2.393 0.127 - 1TET C12 14 4.073 2.473 0.232 - 1TET C13 15 4.126 2.820 0.075 - 1TET C14 16 4.246 2.876 0.015 - 1TET C15 17 4.254 3.018 -0.007 - 1TET C16 18 4.142 3.097 0.037 - 1TET C17 19 4.031 3.046 0.101 - 1TET C18 20 4.021 2.908 0.117 - 1TET C19 21 3.918 3.135 0.147 - 1TET N1 22 3.872 3.211 0.032 - 1TET C20 23 3.965 3.239 0.254 - 1TET C21 24 3.934 2.657 0.429 - 1TET C22 25 3.906 2.722 0.545 - 1TET H1 26 4.164 2.949 0.533 - 1TET H2 27 4.207 2.844 0.326 - 1TET H3 28 4.172 2.634 -0.107 - 1TET H4 29 4.084 2.229 -0.226 - 1TET H5 30 3.969 2.298 -0.111 - 1TET H6 31 4.091 2.182 -0.056 - 1TET H7 32 4.116 2.287 0.142 - 1TET H8 33 4.029 2.431 0.323 - 1TET H9 34 4.329 2.813 -0.015 - 1TET H10 35 4.339 3.062 -0.058 - 1TET H11 36 4.139 3.201 0.005 - 1TET H12 37 3.931 2.861 0.156 - 1TET H13 38 3.835 3.076 0.187 - 1TET H14 39 3.893 3.311 0.025 - 1TET H15 40 4.036 3.313 0.219 - 1TET H16 41 4.009 3.183 0.337 - 1TET H17 42 3.880 3.293 0.297 - 1TET H18 43 3.870 2.576 0.398 - 1TET H19 44 3.825 2.688 0.609 - 2TET C23 45 3.781 3.161 -0.061 - 2TET O3 46 3.738 3.045 -0.044 - 2TET C24 47 3.743 3.237 -0.182 - 2TET C25 48 3.805 3.363 -0.199 - 2TET C26 49 3.767 3.445 -0.308 - 2TET C27 50 3.678 3.401 -0.410 - 2TET C28 51 3.651 3.481 -0.527 - 2TET C29 52 3.743 3.549 -0.611 - 2TET C30 53 3.702 3.646 -0.705 - 2TET C31 54 3.568 3.665 -0.728 - 2TET O4 55 3.538 3.754 -0.825 - 2TET C32 56 3.419 3.744 -0.909 - 2TET C33 57 3.474 3.608 -0.643 - 2TET C34 58 3.516 3.511 -0.545 - 2TET C35 59 3.893 3.518 -0.589 - 2TET C36 60 3.944 3.390 -0.573 - 2TET C37 61 4.082 3.368 -0.569 - 2TET C38 62 4.167 3.481 -0.587 - 2TET C39 63 4.120 3.607 -0.604 - 2TET C40 64 3.982 3.625 -0.608 - 2TET C41 65 4.211 3.719 -0.628 - 2TET N2 66 4.213 3.811 -0.514 - 2TET C42 67 4.185 3.794 -0.757 - 2TET C43 68 3.623 3.273 -0.393 - 2TET C44 69 3.656 3.188 -0.288 - 2TET H20 70 3.881 3.406 -0.134 - 2TET H21 71 3.798 3.549 -0.316 - 2TET H22 72 3.778 3.695 -0.766 - 2TET H23 73 3.384 3.642 -0.926 - 2TET H24 74 3.441 3.784 -1.009 - 2TET H25 75 3.340 3.801 -0.860 - 2TET H26 76 3.368 3.627 -0.648 - 2TET H27 77 3.443 3.463 -0.482 - 2TET H28 78 3.880 3.302 -0.575 - 2TET H29 79 4.124 3.269 -0.552 - 2TET H30 80 4.274 3.462 -0.578 - 2TET H31 81 3.946 3.727 -0.612 - 2TET H32 82 4.310 3.672 -0.634 - 2TET H33 83 4.126 3.821 -0.460 - 2TET H34 84 4.243 3.886 -0.761 - 2TET H35 85 4.080 3.822 -0.770 - 2TET H36 86 4.212 3.729 -0.841 - 2TET H37 87 3.549 3.228 -0.458 - 2TET H38 88 3.615 3.087 -0.287 - 3TET C45 89 4.318 3.886 -0.466 - 3TET O5 90 4.410 3.905 -0.542 - 3TET C46 91 4.302 3.968 -0.341 - 3TET C47 92 4.412 4.044 -0.293 - 3TET C48 93 4.399 4.110 -0.172 - 3TET C49 94 4.283 4.106 -0.096 - 3TET C50 95 4.274 4.169 0.039 - 3TET C51 96 4.245 4.087 0.151 - 3TET C52 97 4.228 4.149 0.278 - 3TET C53 98 4.248 4.292 0.289 - 3TET O6 99 4.232 4.344 0.415 - 3TET C54 100 4.273 4.481 0.438 - 3TET C55 101 4.287 4.365 0.177 - 3TET C56 102 4.284 4.309 0.046 - 3TET C57 103 4.234 3.937 0.142 - 3TET C58 104 4.317 3.850 0.064 - 3TET C59 105 4.309 3.713 0.073 - 3TET C60 106 4.208 3.655 0.158 - 3TET C61 107 4.121 3.732 0.237 - 3TET C62 108 4.144 3.869 0.231 - 3TET C63 109 4.010 3.670 0.313 - 3TET N3 110 3.886 3.697 0.242 - 3TET C64 111 4.003 3.723 0.456 - 3TET C65 112 4.172 4.045 -0.148 - 3TET C66 113 4.178 3.978 -0.273 - 3TET H39 114 4.505 4.049 -0.348 - 3TET H40 115 4.485 4.166 -0.135 - 3TET H41 116 4.216 4.095 0.371 - 3TET H42 117 4.253 4.496 0.545 - 3TET H43 118 4.212 4.557 0.387 - 3TET H44 119 4.378 4.499 0.418 - 3TET H45 120 4.297 4.474 0.182 - 3TET H46 121 4.302 4.367 -0.043 - 3TET H47 122 4.397 3.890 0.003 - 3TET H48 123 4.370 3.655 0.003 - 3TET H49 124 4.190 3.548 0.160 - 3TET H50 125 4.081 3.932 0.294 - 3TET H51 126 4.023 3.562 0.329 - 3TET H52 127 3.850 3.793 0.238 - 3TET H53 128 3.967 3.824 0.471 - 3TET H54 129 4.096 3.705 0.510 - 3TET H55 130 3.930 3.655 0.501 - 3TET H56 131 4.082 4.037 -0.087 - 3TET H57 132 4.086 3.939 -0.316 - 4TET C67 133 3.871 3.644 0.115 - 4TET O7 134 3.920 3.533 0.082 - 4TET C68 135 3.794 3.723 0.010 - 4TET C69 136 3.700 3.656 -0.071 - 4TET C70 137 3.623 3.733 -0.162 - 4TET C71 138 3.633 3.871 -0.172 - 4TET C72 139 3.548 3.938 -0.266 - 4TET C73 140 3.489 4.063 -0.234 - 4TET C74 141 3.402 4.124 -0.329 - 4TET C75 142 3.401 4.080 -0.454 - 4TET O8 143 3.327 4.150 -0.540 - 4TET C76 144 3.357 4.135 -0.682 - 4TET C77 145 3.460 3.962 -0.488 - 4TET C78 146 3.536 3.888 -0.397 - 4TET C79 147 3.496 4.125 -0.100 - 4TET C80 148 3.522 4.262 -0.093 - 4TET C81 149 3.531 4.329 0.029 - 4TET C82 150 3.512 4.248 0.146 - 4TET C83 151 3.488 4.110 0.143 - 4TET C84 152 3.473 4.049 0.017 - 4TET C85 153 3.477 4.037 0.275 - 4TET N4 154 3.599 3.964 0.294 - 4TET C86 155 3.361 3.938 0.281 - 4TET C87 156 3.724 3.932 -0.087 - 4TET C88 157 3.805 3.858 0.001 - 4TET H58 158 3.686 3.550 -0.057 - 4TET H59 159 3.553 3.673 -0.219 - 4TET H60 160 3.351 4.212 -0.294 - 4TET H61 161 3.464 4.154 -0.699 - 4TET H62 162 3.305 4.213 -0.739 - 4TET H63 163 3.328 4.037 -0.720 - 4TET H64 164 3.462 3.921 -0.588 - 4TET H65 165 3.596 3.803 -0.428 - 4TET H66 166 3.533 4.323 -0.183 - 4TET H67 167 3.548 4.436 0.026 - 4TET H68 168 3.514 4.291 0.246 - 4TET H69 169 3.461 3.942 0.003 - 4TET H70 170 3.444 4.099 0.358 - 4TET H71 171 3.621 3.891 0.226 - 4TET H72 172 3.385 3.850 0.222 - 4TET H73 173 3.273 3.989 0.239 - 4TET H74 174 3.335 3.917 0.385 - 4TET H75 175 3.744 4.039 -0.088 - 4TET H76 176 3.878 3.908 0.063 - 5CAP C89 177 3.846 2.888 0.930 - 5CAP O9 178 3.865 2.839 0.797 - 5CAP H77 179 3.932 2.857 0.989 - 5CAP H78 180 3.755 2.844 0.973 - 5CAP H79 181 3.838 2.996 0.934 - 6CAP C90 182 3.757 4.351 0.511 - 6CAP C91 183 3.805 4.232 0.428 - 6CAP C92 184 3.926 4.166 0.504 - 6CAP C93 185 3.857 4.281 0.289 - 6CAP O10 186 3.688 4.150 0.407 - 6CAP C94 187 3.706 4.034 0.333 - 6CAP O11 188 3.810 3.969 0.315 - 6CAP H80 189 3.680 4.322 0.584 - 6CAP H81 190 3.719 4.428 0.443 - 6CAP H82 191 3.843 4.392 0.563 - 6CAP H83 192 3.890 4.115 0.592 - 6CAP H84 193 3.997 4.244 0.534 - 6CAP H85 194 3.985 4.096 0.445 - 6CAP H86 195 3.902 4.381 0.295 - 6CAP H87 196 3.924 4.209 0.241 - 6CAP H88 197 3.768 4.294 0.229 - 4.33260 4.33260 4.33260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 149400.0 - 197 - 1TET C1 1 4.019 3.009 0.701 - 1TET O1 2 4.095 3.102 0.719 - 1TET C2 3 4.048 2.922 0.585 - 1TET C3 4 4.157 2.949 0.501 - 1TET C4 5 4.191 2.856 0.403 - 1TET C5 6 4.107 2.744 0.370 - 1TET C6 7 4.141 2.646 0.265 - 1TET C7 8 4.172 2.682 0.131 - 1TET C8 9 4.214 2.585 0.034 - 1TET C9 10 4.242 2.457 0.081 - 1TET O2 11 4.322 2.375 0.002 - 1TET C10 12 4.378 2.258 0.066 - 1TET C11 13 4.202 2.420 0.211 - 1TET C12 14 4.147 2.513 0.302 - 1TET C13 15 4.149 2.814 0.081 - 1TET C14 16 4.245 2.877 0.001 - 1TET C15 17 4.220 2.997 -0.060 - 1TET C16 18 4.095 3.064 -0.035 - 1TET C17 19 3.993 3.004 0.050 - 1TET C18 20 4.022 2.876 0.102 - 1TET C19 21 3.859 3.066 0.084 - 1TET N1 22 3.816 3.147 -0.024 - 1TET C20 23 3.871 3.150 0.212 - 1TET C21 24 3.997 2.723 0.454 - 1TET C22 25 3.966 2.809 0.556 - 1TET H1 26 4.227 3.030 0.518 - 1TET H2 27 4.274 2.872 0.335 - 1TET H3 28 4.234 2.614 -0.069 - 1TET H4 29 4.452 2.282 0.142 - 1TET H5 30 4.437 2.207 -0.010 - 1TET H6 31 4.303 2.185 0.098 - 1TET H7 32 4.219 2.318 0.247 - 1TET H8 33 4.115 2.483 0.401 - 1TET H9 34 4.349 2.843 -0.008 - 1TET H10 35 4.295 3.044 -0.123 - 1TET H11 36 4.075 3.160 -0.083 - 1TET H12 37 3.943 2.834 0.163 - 1TET H13 38 3.779 2.995 0.104 - 1TET H14 39 3.863 3.237 -0.036 - 1TET H15 40 3.770 3.173 0.249 - 1TET H16 41 3.924 3.245 0.202 - 1TET H17 42 3.923 3.088 0.284 - 1TET H18 43 3.942 2.631 0.436 - 1TET H19 44 3.876 2.793 0.613 - 2TET C23 45 3.746 3.106 -0.137 - 2TET O3 46 3.703 2.993 -0.134 - 2TET C24 47 3.716 3.208 -0.241 - 2TET C25 48 3.749 3.345 -0.222 - 2TET C26 49 3.713 3.436 -0.321 - 2TET C27 50 3.658 3.396 -0.443 - 2TET C28 51 3.609 3.495 -0.542 - 2TET C29 52 3.698 3.575 -0.616 - 2TET C30 53 3.646 3.671 -0.704 - 2TET C31 54 3.508 3.680 -0.724 - 2TET O4 55 3.448 3.768 -0.813 - 2TET C32 56 3.516 3.885 -0.854 - 2TET C33 57 3.418 3.601 -0.652 - 2TET C34 58 3.470 3.503 -0.562 - 2TET C35 59 3.843 3.558 -0.612 - 2TET C36 60 3.901 3.425 -0.618 - 2TET C37 61 4.043 3.413 -0.619 - 2TET C38 62 4.121 3.526 -0.610 - 2TET C39 63 4.066 3.659 -0.607 - 2TET C40 64 3.927 3.674 -0.609 - 2TET C41 65 4.156 3.783 -0.609 - 2TET N2 66 4.150 3.860 -0.480 - 2TET C42 67 4.124 3.887 -0.722 - 2TET C43 68 3.637 3.253 -0.462 - 2TET C44 69 3.669 3.164 -0.361 - 2TET H20 70 3.800 3.383 -0.134 - 2TET H21 71 3.726 3.543 -0.306 - 2TET H22 72 3.708 3.731 -0.770 - 2TET H23 73 3.571 3.936 -0.776 - 2TET H24 74 3.443 3.955 -0.894 - 2TET H25 75 3.584 3.849 -0.932 - 2TET H26 76 3.312 3.610 -0.672 - 2TET H27 77 3.410 3.429 -0.511 - 2TET H28 78 3.839 3.338 -0.633 - 2TET H29 79 4.078 3.312 -0.623 - 2TET H30 80 4.229 3.519 -0.600 - 2TET H31 81 3.881 3.772 -0.601 - 2TET H32 82 4.256 3.745 -0.628 - 2TET H33 83 4.079 3.834 -0.412 - 2TET H34 84 4.034 3.944 -0.700 - 2TET H35 85 4.111 3.838 -0.820 - 2TET H36 86 4.206 3.959 -0.724 - 2TET H37 87 3.587 3.216 -0.550 - 2TET H38 88 3.647 3.058 -0.371 - 3TET C45 89 4.261 3.923 -0.427 - 3TET O5 90 4.346 3.962 -0.505 - 3TET C46 91 4.274 3.957 -0.287 - 3TET C47 92 4.399 4.001 -0.246 - 3TET C48 93 4.423 4.043 -0.118 - 3TET C49 94 4.319 4.038 -0.024 - 3TET C50 95 4.343 4.077 0.112 - 3TET C51 96 4.312 3.998 0.222 - 3TET C52 97 4.337 4.052 0.352 - 3TET C53 98 4.394 4.179 0.376 - 3TET O6 99 4.429 4.229 0.500 - 3TET C54 100 4.353 4.188 0.618 - 3TET C55 101 4.411 4.260 0.266 - 3TET C56 102 4.393 4.206 0.139 - 3TET C57 103 4.267 3.856 0.215 - 3TET C58 104 4.360 3.756 0.176 - 3TET C59 105 4.317 3.619 0.182 - 3TET C60 106 4.192 3.581 0.232 - 3TET C61 107 4.094 3.679 0.256 - 3TET C62 108 4.136 3.812 0.249 - 3TET C63 109 3.950 3.640 0.292 - 3TET N3 110 3.864 3.701 0.192 - 3TET C64 111 3.915 3.693 0.427 - 3TET C65 112 4.194 3.989 -0.065 - 3TET C66 113 4.168 3.952 -0.193 - 3TET H39 114 4.482 4.012 -0.314 - 3TET H40 115 4.522 4.078 -0.090 - 3TET H41 116 4.319 3.980 0.433 - 3TET H42 117 4.246 4.207 0.605 - 3TET H43 118 4.393 4.229 0.711 - 3TET H44 119 4.362 4.081 0.633 - 3TET H45 120 4.454 4.359 0.280 - 3TET H46 121 4.415 4.274 0.057 - 3TET H47 122 4.458 3.791 0.146 - 3TET H48 123 4.391 3.544 0.157 - 3TET H49 124 4.173 3.475 0.248 - 3TET H50 125 4.058 3.886 0.263 - 3TET H51 126 3.940 3.531 0.299 - 3TET H52 127 3.835 3.798 0.201 - 3TET H53 128 3.927 3.802 0.430 - 3TET H54 129 3.995 3.664 0.494 - 3TET H55 130 3.822 3.652 0.466 - 3TET H56 131 4.109 3.989 0.003 - 3TET H57 132 4.068 3.924 -0.222 - 4TET C67 133 3.806 3.638 0.083 - 4TET O7 134 3.826 3.516 0.068 - 4TET C68 135 3.725 3.713 -0.006 - 4TET C69 136 3.627 3.657 -0.081 - 4TET C70 137 3.545 3.740 -0.163 - 4TET C71 138 3.567 3.877 -0.183 - 4TET C72 139 3.470 3.958 -0.274 - 4TET C73 140 3.428 4.092 -0.251 - 4TET C74 141 3.353 4.155 -0.352 - 4TET C75 142 3.321 4.091 -0.469 - 4TET O8 143 3.238 4.164 -0.546 - 4TET C76 144 3.233 4.127 -0.682 - 4TET C77 145 3.360 3.960 -0.489 - 4TET C78 146 3.433 3.897 -0.393 - 4TET C79 147 3.452 4.171 -0.124 - 4TET C80 148 3.508 4.297 -0.140 - 4TET C81 149 3.539 4.368 -0.027 - 4TET C82 150 3.525 4.315 0.100 - 4TET C83 151 3.466 4.190 0.118 - 4TET C84 152 3.432 4.117 0.001 - 4TET C85 153 3.451 4.126 0.255 - 4TET N4 154 3.552 4.029 0.285 - 4TET C86 155 3.318 4.052 0.277 - 4TET C87 156 3.675 3.930 -0.113 - 4TET C88 157 3.751 3.851 -0.027 - 4TET H58 158 3.594 3.553 -0.080 - 4TET H59 159 3.459 3.693 -0.212 - 4TET H60 160 3.323 4.257 -0.335 - 4TET H61 161 3.169 4.200 -0.733 - 4TET H62 162 3.194 4.027 -0.697 - 4TET H63 163 3.333 4.126 -0.726 - 4TET H64 164 3.313 3.902 -0.567 - 4TET H65 165 3.465 3.795 -0.411 - 4TET H66 166 3.525 4.347 -0.234 - 4TET H67 167 3.576 4.469 -0.038 - 4TET H68 168 3.543 4.382 0.184 - 4TET H69 169 3.386 4.020 0.014 - 4TET H70 170 3.457 4.203 0.333 - 4TET H71 171 3.537 3.936 0.245 - 4TET H72 172 3.240 4.128 0.265 - 4TET H73 173 3.312 3.995 0.369 - 4TET H74 174 3.298 3.985 0.194 - 4TET H75 175 3.704 4.035 -0.124 - 4TET H76 176 3.832 3.902 0.024 - 5CAP C89 177 3.868 3.091 0.867 - 5CAP O9 178 3.899 2.993 0.765 - 5CAP H77 179 3.765 3.067 0.896 - 5CAP H78 180 3.877 3.195 0.837 - 5CAP H79 181 3.931 3.076 0.955 - 6CAP C90 182 3.855 4.369 0.301 - 6CAP C91 183 3.864 4.211 0.293 - 6CAP C92 184 3.964 4.157 0.394 - 6CAP C93 185 3.895 4.181 0.152 - 6CAP O10 186 3.734 4.173 0.327 - 6CAP C94 187 3.685 4.044 0.305 - 6CAP O11 188 3.750 3.946 0.289 - 6CAP H80 189 3.945 4.421 0.269 - 6CAP H81 190 3.833 4.389 0.406 - 6CAP H82 191 3.773 4.410 0.242 - 6CAP H83 192 3.944 4.196 0.495 - 6CAP H84 193 4.063 4.191 0.361 - 6CAP H85 194 3.956 4.048 0.391 - 6CAP H86 195 3.989 4.228 0.122 - 6CAP H87 196 3.914 4.075 0.138 - 6CAP H88 197 3.814 4.206 0.084 - 4.32135 4.32135 4.32135 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 149600.0 - 197 - 1TET C1 1 3.734 2.812 0.629 - 1TET O1 2 3.644 2.729 0.649 - 1TET C2 3 3.830 2.774 0.527 - 1TET C3 4 3.809 2.667 0.444 - 1TET C4 5 3.910 2.634 0.350 - 1TET C5 6 4.028 2.706 0.336 - 1TET C6 7 4.129 2.671 0.229 - 1TET C7 8 4.194 2.774 0.150 - 1TET C8 9 4.289 2.733 0.056 - 1TET C9 10 4.323 2.596 0.035 - 1TET O2 11 4.421 2.575 -0.058 - 1TET C10 12 4.454 2.438 -0.086 - 1TET C11 13 4.247 2.501 0.102 - 1TET C12 14 4.160 2.537 0.207 - 1TET C13 15 4.161 2.925 0.160 - 1TET C14 16 4.265 3.021 0.167 - 1TET C15 17 4.230 3.159 0.155 - 1TET C16 18 4.100 3.202 0.132 - 1TET C17 19 4.000 3.101 0.140 - 1TET C18 20 4.030 2.970 0.147 - 1TET C19 21 3.851 3.142 0.135 - 1TET N1 22 3.816 3.212 0.007 - 1TET C20 23 3.804 3.228 0.252 - 1TET C21 24 4.049 2.810 0.425 - 1TET C22 25 3.950 2.847 0.517 - 1TET H1 26 3.716 2.613 0.445 - 1TET H2 27 3.885 2.554 0.281 - 1TET H3 28 4.353 2.801 -0.000 - 1TET H4 29 4.508 2.393 -0.002 - 1TET H5 30 4.518 2.436 -0.175 - 1TET H6 31 4.367 2.376 -0.106 - 1TET H7 32 4.257 2.395 0.081 - 1TET H8 33 4.110 2.453 0.251 - 1TET H9 34 4.370 2.991 0.173 - 1TET H10 35 4.316 3.225 0.152 - 1TET H11 36 4.079 3.305 0.105 - 1TET H12 37 3.955 2.890 0.147 - 1TET H13 38 3.798 3.046 0.133 - 1TET H14 39 3.874 3.288 -0.027 - 1TET H15 40 3.874 3.311 0.268 - 1TET H16 41 3.805 3.166 0.342 - 1TET H17 42 3.702 3.265 0.239 - 1TET H18 43 4.145 2.862 0.426 - 1TET H19 44 3.971 2.928 0.586 - 2TET C23 45 3.703 3.177 -0.071 - 2TET O3 46 3.619 3.096 -0.025 - 2TET C24 47 3.676 3.240 -0.198 - 2TET C25 48 3.744 3.357 -0.227 - 2TET C26 49 3.706 3.435 -0.344 - 2TET C27 50 3.617 3.386 -0.436 - 2TET C28 51 3.598 3.466 -0.560 - 2TET C29 52 3.702 3.511 -0.645 - 2TET C30 53 3.669 3.581 -0.762 - 2TET C31 54 3.537 3.617 -0.794 - 2TET O4 55 3.525 3.687 -0.908 - 2TET C32 56 3.438 3.801 -0.885 - 2TET C33 57 3.431 3.575 -0.714 - 2TET C34 58 3.462 3.497 -0.596 - 2TET C35 59 3.846 3.494 -0.621 - 2TET C36 60 3.903 3.376 -0.567 - 2TET C37 61 4.042 3.366 -0.540 - 2TET C38 62 4.125 3.475 -0.565 - 2TET C39 63 4.072 3.591 -0.620 - 2TET C40 64 3.935 3.601 -0.641 - 2TET C41 65 4.172 3.704 -0.642 - 2TET N2 66 4.189 3.770 -0.512 - 2TET C42 67 4.122 3.806 -0.748 - 2TET C43 68 3.555 3.263 -0.408 - 2TET C44 69 3.587 3.189 -0.292 - 2TET H20 70 3.822 3.395 -0.161 - 2TET H21 71 3.745 3.535 -0.362 - 2TET H22 72 3.745 3.599 -0.838 - 2TET H23 73 3.333 3.774 -0.881 - 2TET H24 74 3.455 3.869 -0.969 - 2TET H25 75 3.469 3.857 -0.796 - 2TET H26 76 3.325 3.580 -0.737 - 2TET H27 77 3.380 3.460 -0.537 - 2TET H28 78 3.839 3.289 -0.559 - 2TET H29 79 4.074 3.271 -0.498 - 2TET H30 80 4.231 3.473 -0.539 - 2TET H31 81 3.892 3.697 -0.668 - 2TET H32 82 4.261 3.655 -0.681 - 2TET H33 83 4.111 3.762 -0.446 - 2TET H34 84 4.050 3.868 -0.694 - 2TET H35 85 4.075 3.751 -0.830 - 2TET H36 86 4.205 3.872 -0.777 - 2TET H37 87 3.483 3.222 -0.479 - 2TET H38 88 3.532 3.096 -0.280 - 3TET C45 89 4.295 3.851 -0.478 - 3TET O5 90 4.392 3.863 -0.550 - 3TET C46 91 4.293 3.917 -0.342 - 3TET C47 92 4.194 3.905 -0.253 - 3TET C48 93 4.191 3.975 -0.131 - 3TET C49 94 4.300 4.054 -0.096 - 3TET C50 95 4.304 4.115 0.041 - 3TET C51 96 4.288 4.042 0.159 - 3TET C52 97 4.290 4.105 0.284 - 3TET C53 98 4.315 4.242 0.290 - 3TET O6 99 4.326 4.291 0.418 - 3TET C54 100 4.317 4.435 0.431 - 3TET C55 101 4.335 4.317 0.176 - 3TET C56 102 4.324 4.252 0.045 - 3TET C57 103 4.279 3.895 0.157 - 3TET C58 104 4.378 3.816 0.096 - 3TET C59 105 4.377 3.677 0.110 - 3TET C60 106 4.269 3.616 0.175 - 3TET C61 107 4.164 3.693 0.227 - 3TET C62 108 4.177 3.835 0.226 - 3TET C63 109 4.042 3.623 0.289 - 3TET N3 110 3.927 3.676 0.215 - 3TET C64 111 4.031 3.660 0.438 - 3TET C65 112 4.409 4.067 -0.189 - 3TET C66 113 4.404 4.002 -0.316 - 3TET H39 114 4.111 3.836 -0.263 - 3TET H40 115 4.112 3.960 -0.058 - 3TET H41 116 4.279 4.051 0.378 - 3TET H42 117 4.298 4.471 0.532 - 3TET H43 118 4.228 4.471 0.378 - 3TET H44 119 4.405 4.476 0.381 - 3TET H45 120 4.352 4.423 0.181 - 3TET H46 121 4.344 4.310 -0.045 - 3TET H47 122 4.459 3.865 0.042 - 3TET H48 123 4.455 3.608 0.081 - 3TET H49 124 4.272 3.508 0.184 - 3TET H50 125 4.101 3.894 0.277 - 3TET H51 126 4.049 3.514 0.275 - 3TET H52 127 3.879 3.765 0.232 - 3TET H53 128 4.016 3.768 0.445 - 3TET H54 129 4.125 3.631 0.486 - 3TET H55 130 3.951 3.603 0.487 - 3TET H56 131 4.493 4.132 -0.163 - 3TET H57 132 4.486 4.026 -0.382 - 4TET C67 133 3.893 3.628 0.090 - 4TET O7 134 3.920 3.514 0.065 - 4TET C68 135 3.799 3.709 0.008 - 4TET C69 136 3.681 3.650 -0.038 - 4TET C70 137 3.593 3.730 -0.112 - 4TET C71 138 3.619 3.867 -0.144 - 4TET C72 139 3.532 3.944 -0.229 - 4TET C73 140 3.492 4.074 -0.202 - 4TET C74 141 3.413 4.142 -0.300 - 4TET C75 142 3.378 4.081 -0.425 - 4TET O8 143 3.311 4.162 -0.516 - 4TET C76 144 3.273 4.102 -0.639 - 4TET C77 145 3.414 3.946 -0.449 - 4TET C78 146 3.487 3.882 -0.349 - 4TET C79 147 3.518 4.144 -0.077 - 4TET C80 148 3.580 4.271 -0.083 - 4TET C81 149 3.607 4.337 0.040 - 4TET C82 150 3.563 4.283 0.162 - 4TET C83 151 3.514 4.154 0.166 - 4TET C84 152 3.487 4.087 0.044 - 4TET C85 153 3.492 4.087 0.299 - 4TET N4 154 3.595 3.979 0.310 - 4TET C86 155 3.354 4.029 0.315 - 4TET C87 156 3.738 3.922 -0.089 - 4TET C88 157 3.828 3.844 -0.014 - 4TET H58 158 3.659 3.545 -0.019 - 4TET H59 159 3.504 3.678 -0.145 - 4TET H60 160 3.387 4.245 -0.277 - 4TET H61 161 3.250 4.169 -0.720 - 4TET H62 162 3.182 4.042 -0.623 - 4TET H63 163 3.357 4.043 -0.679 - 4TET H64 164 3.386 3.890 -0.536 - 4TET H65 165 3.526 3.783 -0.372 - 4TET H66 166 3.606 4.320 -0.176 - 4TET H67 167 3.647 4.437 0.028 - 4TET H68 168 3.584 4.337 0.253 - 4TET H69 169 3.433 3.992 0.047 - 4TET H70 170 3.522 4.158 0.377 - 4TET H71 171 3.585 3.902 0.243 - 4TET H72 172 3.326 3.974 0.223 - 4TET H73 173 3.281 4.105 0.343 - 4TET H74 174 3.347 3.959 0.397 - 4TET H75 175 3.758 4.028 -0.106 - 4TET H76 176 3.914 3.887 0.033 - 5CAP C89 177 3.652 2.964 0.797 - 5CAP O9 178 3.749 2.932 0.694 - 5CAP H77 179 3.551 2.981 0.756 - 5CAP H78 180 3.680 3.058 0.844 - 5CAP H79 181 3.636 2.885 0.870 - 6CAP C90 182 3.846 4.325 0.465 - 6CAP C91 183 3.876 4.184 0.405 - 6CAP C92 184 3.984 4.111 0.479 - 6CAP C93 185 3.937 4.221 0.261 - 6CAP O10 186 3.754 4.110 0.416 - 6CAP C94 187 3.725 4.013 0.326 - 6CAP O11 188 3.806 3.938 0.276 - 6CAP H80 189 3.810 4.313 0.568 - 6CAP H81 190 3.774 4.386 0.411 - 6CAP H82 191 3.940 4.380 0.467 - 6CAP H83 192 4.003 4.016 0.427 - 6CAP H84 193 3.949 4.093 0.580 - 6CAP H85 194 4.073 4.174 0.494 - 6CAP H86 195 3.996 4.144 0.209 - 6CAP H87 196 3.850 4.253 0.202 - 6CAP H88 197 4.011 4.299 0.266 - 4.31843 4.31843 4.31843 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 149800.0 - 197 - 1TET C1 1 3.822 2.919 0.680 - 1TET O1 2 3.717 2.866 0.716 - 1TET C2 3 3.886 2.864 0.564 - 1TET C3 4 3.839 2.740 0.511 - 1TET C4 5 3.911 2.675 0.409 - 1TET C5 6 4.023 2.738 0.345 - 1TET C6 7 4.094 2.665 0.229 - 1TET C7 8 4.133 2.736 0.117 - 1TET C8 9 4.212 2.666 0.026 - 1TET C9 10 4.229 2.523 0.029 - 1TET O2 11 4.297 2.479 -0.085 - 1TET C10 12 4.366 2.354 -0.072 - 1TET C11 13 4.188 2.457 0.144 - 1TET C12 14 4.121 2.527 0.245 - 1TET C13 15 4.118 2.881 0.100 - 1TET C14 16 4.227 2.964 0.069 - 1TET C15 17 4.204 3.102 0.053 - 1TET C16 18 4.077 3.159 0.071 - 1TET C17 19 3.968 3.073 0.100 - 1TET C18 20 3.988 2.937 0.112 - 1TET C19 21 3.827 3.125 0.120 - 1TET N1 22 3.788 3.209 0.010 - 1TET C20 23 3.810 3.193 0.250 - 1TET C21 24 4.070 2.857 0.402 - 1TET C22 25 4.007 2.921 0.509 - 1TET H1 26 3.756 2.697 0.564 - 1TET H2 27 3.882 2.575 0.378 - 1TET H3 28 4.259 2.720 -0.056 - 1TET H4 29 4.427 2.327 -0.159 - 1TET H5 30 4.298 2.269 -0.069 - 1TET H6 31 4.431 2.354 0.016 - 1TET H7 32 4.204 2.350 0.159 - 1TET H8 33 4.099 2.481 0.341 - 1TET H9 34 4.327 2.923 0.060 - 1TET H10 35 4.290 3.167 0.039 - 1TET H11 36 4.063 3.266 0.064 - 1TET H12 37 3.907 2.865 0.124 - 1TET H13 38 3.756 3.042 0.124 - 1TET H14 39 3.833 3.300 0.007 - 1TET H15 40 3.826 3.126 0.335 - 1TET H16 41 3.708 3.233 0.261 - 1TET H17 42 3.877 3.279 0.262 - 1TET H18 43 4.163 2.900 0.366 - 1TET H19 44 4.043 3.017 0.546 - 2TET C23 45 3.721 3.173 -0.108 - 2TET O3 46 3.683 3.052 -0.106 - 2TET C24 47 3.700 3.262 -0.218 - 2TET C25 48 3.756 3.391 -0.232 - 2TET C26 49 3.732 3.477 -0.344 - 2TET C27 50 3.653 3.437 -0.453 - 2TET C28 51 3.631 3.520 -0.575 - 2TET C29 52 3.743 3.578 -0.650 - 2TET C30 53 3.710 3.642 -0.768 - 2TET C31 54 3.578 3.659 -0.812 - 2TET O4 55 3.569 3.703 -0.940 - 2TET C32 56 3.444 3.689 -1.005 - 2TET C33 57 3.475 3.609 -0.733 - 2TET C34 58 3.503 3.544 -0.616 - 2TET C35 59 3.885 3.554 -0.618 - 2TET C36 60 3.943 3.431 -0.584 - 2TET C37 61 4.082 3.420 -0.556 - 2TET C38 62 4.167 3.533 -0.573 - 2TET C39 63 4.109 3.661 -0.608 - 2TET C40 64 3.971 3.669 -0.621 - 2TET C41 65 4.205 3.784 -0.610 - 2TET N2 66 4.211 3.842 -0.475 - 2TET C42 67 4.163 3.899 -0.699 - 2TET C43 68 3.597 3.305 -0.446 - 2TET C44 69 3.626 3.223 -0.335 - 2TET H20 70 3.824 3.428 -0.156 - 2TET H21 71 3.774 3.577 -0.356 - 2TET H22 72 3.787 3.684 -0.831 - 2TET H23 73 3.456 3.712 -1.112 - 2TET H24 74 3.376 3.757 -0.954 - 2TET H25 75 3.400 3.589 -1.005 - 2TET H26 76 3.372 3.616 -0.765 - 2TET H27 77 3.423 3.511 -0.552 - 2TET H28 78 3.884 3.342 -0.568 - 2TET H29 79 4.118 3.323 -0.522 - 2TET H30 80 4.275 3.528 -0.554 - 2TET H31 81 3.926 3.764 -0.648 - 2TET H32 82 4.303 3.754 -0.648 - 2TET H33 83 4.143 3.818 -0.404 - 2TET H34 84 4.063 3.938 -0.677 - 2TET H35 85 4.175 3.869 -0.803 - 2TET H36 86 4.231 3.984 -0.689 - 2TET H37 87 3.540 3.260 -0.527 - 2TET H38 88 3.584 3.123 -0.337 - 3TET C45 89 4.324 3.903 -0.431 - 3TET O5 90 4.422 3.921 -0.507 - 3TET C46 91 4.340 3.964 -0.300 - 3TET C47 92 4.220 3.964 -0.222 - 3TET C48 93 4.228 4.008 -0.085 - 3TET C49 94 4.348 4.056 -0.033 - 3TET C50 95 4.348 4.116 0.103 - 3TET C51 96 4.328 4.038 0.223 - 3TET C52 97 4.317 4.104 0.343 - 3TET C53 98 4.362 4.241 0.350 - 3TET O6 99 4.354 4.314 0.460 - 3TET C54 100 4.417 4.250 0.570 - 3TET C55 101 4.399 4.310 0.233 - 3TET C56 102 4.380 4.252 0.107 - 3TET C57 103 4.294 3.893 0.212 - 3TET C58 104 4.379 3.803 0.143 - 3TET C59 105 4.346 3.667 0.135 - 3TET C60 106 4.231 3.622 0.191 - 3TET C61 107 4.142 3.704 0.262 - 3TET C62 108 4.179 3.840 0.272 - 3TET C63 109 4.007 3.651 0.304 - 3TET N3 110 3.913 3.688 0.196 - 3TET C64 111 3.955 3.706 0.433 - 3TET C65 112 4.466 4.053 -0.108 - 3TET C66 113 4.463 4.004 -0.239 - 3TET H39 114 4.125 3.933 -0.263 - 3TET H40 115 4.140 4.004 -0.021 - 3TET H41 116 4.291 4.049 0.433 - 3TET H42 117 4.508 4.201 0.535 - 3TET H43 118 4.351 4.174 0.610 - 3TET H44 119 4.449 4.317 0.651 - 3TET H45 120 4.407 4.418 0.243 - 3TET H46 121 4.384 4.315 0.018 - 3TET H47 122 4.471 3.848 0.109 - 3TET H48 123 4.410 3.599 0.081 - 3TET H49 124 4.199 3.519 0.174 - 3TET H50 125 4.104 3.911 0.306 - 3TET H51 126 4.011 3.543 0.318 - 3TET H52 127 3.875 3.781 0.209 - 3TET H53 128 3.970 3.815 0.432 - 3TET H54 129 4.011 3.663 0.516 - 3TET H55 130 3.849 3.681 0.439 - 3TET H56 131 4.558 4.091 -0.065 - 3TET H57 132 4.548 4.002 -0.307 - 4TET C67 133 3.851 3.609 0.105 - 4TET O7 134 3.872 3.491 0.092 - 4TET C68 135 3.764 3.680 0.013 - 4TET C69 136 3.655 3.610 -0.038 - 4TET C70 137 3.560 3.673 -0.120 - 4TET C71 138 3.577 3.806 -0.163 - 4TET C72 139 3.478 3.862 -0.254 - 4TET C73 140 3.426 3.998 -0.237 - 4TET C74 141 3.327 4.047 -0.325 - 4TET C75 142 3.276 3.970 -0.421 - 4TET O8 143 3.166 4.003 -0.499 - 4TET C76 144 3.074 4.102 -0.450 - 4TET C77 145 3.329 3.844 -0.443 - 4TET C78 146 3.422 3.786 -0.359 - 4TET C79 147 3.464 4.086 -0.121 - 4TET C80 148 3.496 4.221 -0.147 - 4TET C81 149 3.508 4.306 -0.043 - 4TET C82 150 3.516 4.257 0.086 - 4TET C83 151 3.489 4.124 0.120 - 4TET C84 152 3.457 4.042 0.011 - 4TET C85 153 3.505 4.069 0.259 - 4TET N4 154 3.634 3.992 0.255 - 4TET C86 155 3.400 3.968 0.292 - 4TET C87 156 3.689 3.871 -0.116 - 4TET C88 157 3.784 3.812 -0.028 - 4TET H58 158 3.627 3.511 -0.001 - 4TET H59 159 3.467 3.625 -0.146 - 4TET H60 160 3.290 4.145 -0.295 - 4TET H61 161 2.978 4.097 -0.502 - 4TET H62 162 3.119 4.202 -0.456 - 4TET H63 163 3.049 4.086 -0.344 - 4TET H64 164 3.284 3.776 -0.515 - 4TET H65 165 3.449 3.681 -0.366 - 4TET H66 166 3.488 4.263 -0.246 - 4TET H67 167 3.540 4.408 -0.062 - 4TET H68 168 3.545 4.330 0.161 - 4TET H69 169 3.426 3.939 0.025 - 4TET H70 170 3.507 4.145 0.338 - 4TET H71 171 3.637 3.892 0.241 - 4TET H72 172 3.396 3.894 0.212 - 4TET H73 173 3.304 4.021 0.295 - 4TET H74 174 3.416 3.919 0.388 - 4TET H75 175 3.702 3.973 -0.151 - 4TET H76 176 3.871 3.867 0.005 - 5CAP C89 177 3.809 3.086 0.842 - 5CAP O9 178 3.870 3.036 0.722 - 5CAP H77 179 3.818 3.021 0.929 - 5CAP H78 180 3.701 3.094 0.825 - 5CAP H79 181 3.847 3.182 0.879 - 6CAP C90 182 3.888 4.393 0.306 - 6CAP C91 183 3.899 4.236 0.301 - 6CAP C92 184 3.956 4.188 0.432 - 6CAP C93 185 3.993 4.218 0.186 - 6CAP O10 186 3.770 4.184 0.274 - 6CAP C94 187 3.756 4.048 0.258 - 6CAP O11 188 3.850 3.967 0.251 - 6CAP H80 189 3.828 4.419 0.393 - 6CAP H81 190 3.842 4.434 0.216 - 6CAP H82 191 3.986 4.440 0.317 - 6CAP H83 192 3.969 4.079 0.439 - 6CAP H84 193 3.889 4.225 0.509 - 6CAP H85 194 4.053 4.236 0.446 - 6CAP H86 195 4.021 4.115 0.162 - 6CAP H87 196 3.952 4.261 0.095 - 6CAP H88 197 4.089 4.270 0.199 - 4.31593 4.31593 4.31593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 151000.0 - 197 - 1TET C1 1 3.736 2.918 0.625 - 1TET O1 2 3.622 2.874 0.621 - 1TET C2 3 3.838 2.848 0.537 - 1TET C3 4 3.806 2.731 0.471 - 1TET C4 5 3.896 2.669 0.382 - 1TET C5 6 4.025 2.720 0.373 - 1TET C6 7 4.126 2.677 0.271 - 1TET C7 8 4.176 2.762 0.171 - 1TET C8 9 4.276 2.714 0.084 - 1TET C9 10 4.326 2.581 0.094 - 1TET O2 11 4.431 2.546 0.014 - 1TET C10 12 4.494 2.417 0.028 - 1TET C11 13 4.268 2.498 0.187 - 1TET C12 14 4.167 2.542 0.273 - 1TET C13 15 4.135 2.902 0.155 - 1TET C14 16 4.232 2.999 0.152 - 1TET C15 17 4.201 3.134 0.151 - 1TET C16 18 4.063 3.174 0.145 - 1TET C17 19 3.962 3.082 0.147 - 1TET C18 20 4.003 2.946 0.148 - 1TET C19 21 3.816 3.117 0.137 - 1TET N1 22 3.797 3.201 0.017 - 1TET C20 23 3.759 3.190 0.253 - 1TET C21 24 4.058 2.839 0.440 - 1TET C22 25 3.967 2.907 0.520 - 1TET H1 26 3.709 2.692 0.496 - 1TET H2 27 3.868 2.585 0.319 - 1TET H3 28 4.316 2.779 0.006 - 1TET H4 29 4.500 2.374 0.129 - 1TET H5 30 4.598 2.427 -0.003 - 1TET H6 31 4.438 2.350 -0.038 - 1TET H7 32 4.285 2.392 0.204 - 1TET H8 33 4.117 2.476 0.342 - 1TET H9 34 4.336 2.968 0.151 - 1TET H10 35 4.283 3.204 0.138 - 1TET H11 36 4.035 3.278 0.136 - 1TET H12 37 3.923 2.871 0.143 - 1TET H13 38 3.750 3.030 0.133 - 1TET H14 39 3.789 3.301 0.032 - 1TET H15 40 3.653 3.212 0.243 - 1TET H16 41 3.808 3.287 0.271 - 1TET H17 42 3.766 3.130 0.344 - 1TET H18 43 4.159 2.876 0.423 - 1TET H19 44 4.005 2.998 0.564 - 2TET C23 45 3.744 3.153 -0.098 - 2TET O3 46 3.727 3.034 -0.104 - 2TET C24 47 3.729 3.239 -0.212 - 2TET C25 48 3.791 3.364 -0.227 - 2TET C26 49 3.767 3.447 -0.334 - 2TET C27 50 3.676 3.409 -0.432 - 2TET C28 51 3.641 3.499 -0.543 - 2TET C29 52 3.737 3.567 -0.623 - 2TET C30 53 3.693 3.663 -0.713 - 2TET C31 54 3.559 3.685 -0.728 - 2TET O4 55 3.520 3.788 -0.810 - 2TET C32 56 3.408 3.749 -0.899 - 2TET C33 57 3.459 3.617 -0.650 - 2TET C34 58 3.504 3.520 -0.562 - 2TET C35 59 3.881 3.549 -0.628 - 2TET C36 60 3.938 3.418 -0.633 - 2TET C37 61 4.072 3.397 -0.635 - 2TET C38 62 4.157 3.507 -0.634 - 2TET C39 63 4.110 3.640 -0.642 - 2TET C40 64 3.973 3.657 -0.628 - 2TET C41 65 4.199 3.762 -0.653 - 2TET N2 66 4.187 3.835 -0.524 - 2TET C42 67 4.168 3.856 -0.770 - 2TET C43 68 3.618 3.283 -0.424 - 2TET C44 69 3.637 3.199 -0.312 - 2TET H20 70 3.861 3.391 -0.149 - 2TET H21 71 3.815 3.544 -0.343 - 2TET H22 72 3.757 3.725 -0.775 - 2TET H23 73 3.425 3.795 -0.997 - 2TET H24 74 3.310 3.770 -0.858 - 2TET H25 75 3.423 3.642 -0.915 - 2TET H26 76 3.354 3.639 -0.668 - 2TET H27 77 3.435 3.461 -0.503 - 2TET H28 78 3.866 3.337 -0.632 - 2TET H29 79 4.115 3.298 -0.626 - 2TET H30 80 4.265 3.499 -0.643 - 2TET H31 81 3.928 3.754 -0.618 - 2TET H32 82 4.304 3.733 -0.665 - 2TET H33 83 4.138 3.788 -0.447 - 2TET H34 84 4.223 3.949 -0.760 - 2TET H35 85 4.063 3.885 -0.770 - 2TET H36 86 4.195 3.809 -0.864 - 2TET H37 87 3.552 3.250 -0.505 - 2TET H38 88 3.593 3.101 -0.297 - 3TET C45 89 4.289 3.927 -0.482 - 3TET O5 90 4.366 3.960 -0.566 - 3TET C46 91 4.302 3.981 -0.349 - 3TET C47 92 4.192 3.972 -0.261 - 3TET C48 93 4.204 4.006 -0.132 - 3TET C49 94 4.332 4.042 -0.082 - 3TET C50 95 4.353 4.072 0.057 - 3TET C51 96 4.330 3.982 0.158 - 3TET C52 97 4.352 4.026 0.296 - 3TET C53 98 4.378 4.157 0.331 - 3TET O6 99 4.380 4.193 0.465 - 3TET C54 100 4.377 4.331 0.494 - 3TET C55 101 4.406 4.244 0.222 - 3TET C56 102 4.387 4.207 0.091 - 3TET C57 103 4.300 3.844 0.137 - 3TET C58 104 4.384 3.754 0.072 - 3TET C59 105 4.338 3.619 0.060 - 3TET C60 106 4.226 3.574 0.121 - 3TET C61 107 4.149 3.661 0.198 - 3TET C62 108 4.182 3.797 0.198 - 3TET C63 109 4.024 3.608 0.256 - 3TET N3 110 3.915 3.665 0.178 - 3TET C64 111 4.003 3.642 0.405 - 3TET C65 112 4.437 4.060 -0.166 - 3TET C66 113 4.426 4.028 -0.304 - 3TET H39 114 4.103 3.917 -0.290 - 3TET H40 115 4.123 3.999 -0.061 - 3TET H41 116 4.339 3.946 0.368 - 3TET H42 117 4.476 4.373 0.470 - 3TET H43 118 4.351 4.330 0.600 - 3TET H44 119 4.301 4.385 0.436 - 3TET H45 120 4.423 4.349 0.245 - 3TET H46 121 4.408 4.280 0.014 - 3TET H47 122 4.474 3.782 0.018 - 3TET H48 123 4.382 3.547 -0.009 - 3TET H49 124 4.205 3.468 0.110 - 3TET H50 125 4.109 3.864 0.242 - 3TET H51 126 4.019 3.499 0.248 - 3TET H52 127 3.900 3.764 0.199 - 3TET H53 128 3.995 3.750 0.422 - 3TET H54 129 4.089 3.610 0.465 - 3TET H55 130 3.913 3.593 0.440 - 3TET H56 131 4.527 4.107 -0.128 - 3TET H57 132 4.517 4.036 -0.362 - 4TET C67 133 3.836 3.600 0.087 - 4TET O7 134 3.840 3.476 0.084 - 4TET C68 135 3.742 3.680 0.004 - 4TET C69 136 3.626 3.621 -0.051 - 4TET C70 137 3.551 3.692 -0.142 - 4TET C71 138 3.568 3.827 -0.169 - 4TET C72 139 3.477 3.908 -0.254 - 4TET C73 140 3.435 4.039 -0.226 - 4TET C74 141 3.355 4.110 -0.324 - 4TET C75 142 3.308 4.041 -0.440 - 4TET O8 143 3.217 4.090 -0.533 - 4TET C76 144 3.143 4.213 -0.492 - 4TET C77 145 3.354 3.908 -0.464 - 4TET C78 146 3.442 3.842 -0.375 - 4TET C79 147 3.466 4.108 -0.099 - 4TET C80 148 3.509 4.243 -0.104 - 4TET C81 149 3.544 4.314 0.011 - 4TET C82 150 3.542 4.252 0.134 - 4TET C83 151 3.503 4.117 0.145 - 4TET C84 152 3.466 4.048 0.028 - 4TET C85 153 3.501 4.051 0.280 - 4TET N4 154 3.618 3.961 0.294 - 4TET C86 155 3.376 3.974 0.321 - 4TET C87 156 3.687 3.881 -0.114 - 4TET C88 157 3.773 3.813 -0.032 - 4TET H58 158 3.602 3.517 -0.037 - 4TET H59 159 3.464 3.646 -0.191 - 4TET H60 160 3.319 4.211 -0.307 - 4TET H61 161 3.067 4.232 -0.569 - 4TET H62 162 3.209 4.297 -0.468 - 4TET H63 163 3.094 4.198 -0.396 - 4TET H64 164 3.325 3.855 -0.555 - 4TET H65 165 3.489 3.750 -0.406 - 4TET H66 166 3.518 4.287 -0.202 - 4TET H67 167 3.576 4.417 0.004 - 4TET H68 168 3.570 4.303 0.226 - 4TET H69 169 3.441 3.942 0.028 - 4TET H70 170 3.510 4.138 0.347 - 4TET H71 171 3.625 3.874 0.241 - 4TET H72 172 3.296 4.042 0.350 - 4TET H73 173 3.396 3.902 0.401 - 4TET H74 174 3.344 3.924 0.229 - 4TET H75 175 3.705 3.986 -0.128 - 4TET H76 176 3.855 3.869 0.010 - 5CAP C89 177 3.663 3.131 0.708 - 5CAP O9 178 3.771 3.042 0.675 - 5CAP H77 179 3.590 3.134 0.627 - 5CAP H78 180 3.703 3.231 0.727 - 5CAP H79 181 3.615 3.104 0.803 - 6CAP C90 182 3.874 4.343 0.411 - 6CAP C91 183 3.895 4.198 0.374 - 6CAP C92 184 4.003 4.132 0.463 - 6CAP C93 185 3.951 4.197 0.232 - 6CAP O10 186 3.764 4.129 0.384 - 6CAP C94 187 3.742 4.003 0.328 - 6CAP O11 188 3.828 3.918 0.297 - 6CAP H80 189 3.817 4.395 0.334 - 6CAP H81 190 3.966 4.402 0.413 - 6CAP H82 191 3.820 4.352 0.506 - 6CAP H83 192 3.975 4.126 0.569 - 6CAP H84 193 4.096 4.188 0.466 - 6CAP H85 194 4.024 4.029 0.433 - 6CAP H86 195 3.899 4.269 0.168 - 6CAP H87 196 4.053 4.232 0.240 - 6CAP H88 197 3.952 4.100 0.183 - 4.32847 4.32847 4.32847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 151200.0 - 197 - 1TET C1 1 4.053 3.051 0.781 - 1TET O1 2 4.114 3.004 0.867 - 1TET C2 3 4.101 3.059 0.643 - 1TET C3 4 4.213 2.985 0.611 - 1TET C4 5 4.260 2.988 0.476 - 1TET C5 6 4.190 3.059 0.379 - 1TET C6 7 4.242 3.064 0.239 - 1TET C7 8 4.175 3.005 0.133 - 1TET C8 9 4.236 3.004 0.000 - 1TET C9 10 4.366 3.054 -0.023 - 1TET O2 11 4.415 3.058 -0.147 - 1TET C10 12 4.453 3.190 -0.190 - 1TET C11 13 4.437 3.095 0.087 - 1TET C12 14 4.377 3.109 0.212 - 1TET C13 15 4.042 2.953 0.137 - 1TET C14 16 4.024 2.816 0.154 - 1TET C15 17 3.899 2.754 0.159 - 1TET C16 18 3.781 2.840 0.155 - 1TET C17 19 3.798 2.977 0.136 - 1TET C18 20 3.930 3.035 0.133 - 1TET C19 21 3.669 3.066 0.124 - 1TET N1 22 3.678 3.153 0.005 - 1TET C20 23 3.681 3.156 0.247 - 1TET C21 24 4.074 3.129 0.412 - 1TET C22 25 4.029 3.128 0.542 - 1TET H1 26 4.255 2.921 0.688 - 1TET H2 27 4.355 2.945 0.448 - 1TET H3 28 4.167 2.971 -0.077 - 1TET H4 29 4.525 3.236 -0.123 - 1TET H5 30 4.365 3.252 -0.202 - 1TET H6 31 4.504 3.186 -0.288 - 1TET H7 32 4.539 3.133 0.080 - 1TET H8 33 4.434 3.154 0.294 - 1TET H9 34 4.111 2.753 0.143 - 1TET H10 35 3.902 2.646 0.167 - 1TET H11 36 3.682 2.796 0.156 - 1TET H12 37 3.939 3.144 0.137 - 1TET H13 38 3.581 3.002 0.118 - 1TET H14 39 3.709 3.249 0.020 - 1TET H15 40 3.774 3.215 0.245 - 1TET H16 41 3.690 3.096 0.338 - 1TET H17 42 3.596 3.221 0.264 - 1TET H18 43 4.016 3.175 0.332 - 1TET H19 44 3.933 3.176 0.551 - 2TET C23 45 3.643 3.107 -0.120 - 2TET O3 46 3.621 2.990 -0.127 - 2TET C24 47 3.626 3.198 -0.240 - 2TET C25 48 3.690 3.323 -0.245 - 2TET C26 49 3.662 3.419 -0.343 - 2TET C27 50 3.583 3.392 -0.449 - 2TET C28 51 3.569 3.488 -0.556 - 2TET C29 52 3.672 3.539 -0.638 - 2TET C30 53 3.644 3.638 -0.736 - 2TET C31 54 3.511 3.688 -0.755 - 2TET O4 55 3.479 3.782 -0.852 - 2TET C32 56 3.579 3.829 -0.945 - 2TET C33 57 3.404 3.628 -0.686 - 2TET C34 58 3.438 3.529 -0.590 - 2TET C35 59 3.809 3.490 -0.630 - 2TET C36 60 3.828 3.356 -0.635 - 2TET C37 61 3.959 3.300 -0.641 - 2TET C38 62 4.064 3.381 -0.648 - 2TET C39 63 4.049 3.521 -0.650 - 2TET C40 64 3.922 3.574 -0.640 - 2TET C41 65 4.170 3.609 -0.669 - 2TET N2 66 4.186 3.692 -0.549 - 2TET C42 67 4.165 3.698 -0.795 - 2TET C43 68 3.512 3.268 -0.452 - 2TET C44 69 3.535 3.177 -0.348 - 2TET H20 70 3.752 3.357 -0.163 - 2TET H21 71 3.716 3.514 -0.340 - 2TET H22 72 3.727 3.679 -0.792 - 2TET H23 73 3.617 3.751 -1.011 - 2TET H24 74 3.654 3.884 -0.889 - 2TET H25 75 3.526 3.905 -1.004 - 2TET H26 76 3.302 3.663 -0.694 - 2TET H27 77 3.358 3.483 -0.533 - 2TET H28 78 3.748 3.284 -0.649 - 2TET H29 79 3.969 3.192 -0.648 - 2TET H30 80 4.162 3.334 -0.646 - 2TET H31 81 3.919 3.683 -0.639 - 2TET H32 82 4.259 3.544 -0.665 - 2TET H33 83 4.099 3.705 -0.497 - 2TET H34 84 4.074 3.758 -0.794 - 2TET H35 85 4.159 3.633 -0.882 - 2TET H36 86 4.253 3.762 -0.806 - 2TET H37 87 3.449 3.242 -0.536 - 2TET H38 88 3.476 3.086 -0.351 - 3TET C45 89 4.308 3.722 -0.489 - 3TET O5 90 4.412 3.713 -0.560 - 3TET C46 91 4.316 3.781 -0.358 - 3TET C47 92 4.199 3.793 -0.272 - 3TET C48 93 4.211 3.843 -0.143 - 3TET C49 94 4.334 3.881 -0.092 - 3TET C50 95 4.343 3.923 0.042 - 3TET C51 96 4.289 3.852 0.150 - 3TET C52 97 4.280 3.918 0.270 - 3TET C53 98 4.326 4.046 0.296 - 3TET O6 99 4.319 4.083 0.428 - 3TET C54 100 4.341 4.223 0.462 - 3TET C55 101 4.385 4.114 0.193 - 3TET C56 102 4.389 4.057 0.067 - 3TET C57 103 4.230 3.712 0.143 - 3TET C58 104 4.294 3.613 0.073 - 3TET C59 105 4.252 3.476 0.081 - 3TET C60 106 4.130 3.445 0.149 - 3TET C61 107 4.056 3.542 0.210 - 3TET C62 108 4.106 3.678 0.209 - 3TET C63 109 3.920 3.509 0.270 - 3TET N3 110 3.824 3.597 0.207 - 3TET C64 111 3.914 3.534 0.422 - 3TET C65 112 4.446 3.874 -0.176 - 3TET C66 113 4.443 3.825 -0.310 - 3TET H39 114 4.098 3.764 -0.299 - 3TET H40 115 4.122 3.849 -0.082 - 3TET H41 116 4.233 3.871 0.356 - 3TET H42 117 4.445 4.254 0.450 - 3TET H43 118 4.323 4.233 0.569 - 3TET H44 119 4.271 4.291 0.412 - 3TET H45 120 4.427 4.213 0.195 - 3TET H46 121 4.414 4.119 -0.017 - 3TET H47 122 4.391 3.642 0.032 - 3TET H48 123 4.313 3.405 0.028 - 3TET H49 124 4.098 3.341 0.157 - 3TET H50 125 4.043 3.745 0.268 - 3TET H51 126 3.894 3.404 0.251 - 3TET H52 127 3.826 3.696 0.230 - 3TET H53 128 3.957 3.631 0.444 - 3TET H54 129 3.982 3.464 0.473 - 3TET H55 130 3.814 3.520 0.461 - 3TET H56 131 4.537 3.913 -0.131 - 3TET H57 132 4.533 3.831 -0.370 - 4TET C67 133 3.741 3.561 0.098 - 4TET O7 134 3.707 3.446 0.082 - 4TET C68 135 3.696 3.663 0.001 - 4TET C69 136 3.751 3.788 -0.005 - 4TET C70 137 3.715 3.886 -0.099 - 4TET C71 138 3.615 3.852 -0.191 - 4TET C72 139 3.570 3.957 -0.291 - 4TET C73 140 3.558 4.097 -0.259 - 4TET C74 141 3.528 4.188 -0.360 - 4TET C75 142 3.492 4.145 -0.489 - 4TET O8 143 3.450 4.224 -0.595 - 4TET C76 144 3.473 4.366 -0.588 - 4TET C77 145 3.516 4.012 -0.517 - 4TET C78 146 3.551 3.918 -0.425 - 4TET C79 147 3.565 4.154 -0.121 - 4TET C80 148 3.626 4.278 -0.084 - 4TET C81 149 3.649 4.321 0.047 - 4TET C82 150 3.605 4.234 0.149 - 4TET C83 151 3.533 4.119 0.123 - 4TET C84 152 3.511 4.088 -0.013 - 4TET C85 153 3.494 4.036 0.240 - 4TET N4 154 3.589 3.932 0.262 - 4TET C86 155 3.358 3.966 0.215 - 4TET C87 156 3.552 3.725 -0.187 - 4TET C88 157 3.590 3.639 -0.088 - 4TET H58 158 3.830 3.814 0.065 - 4TET H59 159 3.754 3.986 -0.085 - 4TET H60 160 3.519 4.294 -0.337 - 4TET H61 161 3.580 4.389 -0.573 - 4TET H62 162 3.416 4.407 -0.504 - 4TET H63 163 3.438 4.419 -0.677 - 4TET H64 164 3.500 3.975 -0.619 - 4TET H65 165 3.555 3.813 -0.449 - 4TET H66 166 3.669 4.336 -0.166 - 4TET H67 167 3.711 4.406 0.071 - 4TET H68 168 3.618 4.263 0.253 - 4TET H69 169 3.457 3.996 -0.033 - 4TET H70 170 3.481 4.099 0.328 - 4TET H71 171 3.597 3.854 0.196 - 4TET H72 172 3.285 4.047 0.208 - 4TET H73 173 3.343 3.907 0.306 - 4TET H74 174 3.358 3.902 0.125 - 4TET H75 175 3.472 3.701 -0.257 - 4TET H76 176 3.530 3.549 -0.075 - 5CAP C89 177 3.874 3.112 0.924 - 5CAP O9 178 3.930 3.102 0.791 - 5CAP H77 179 3.861 3.015 0.974 - 5CAP H78 180 3.781 3.168 0.929 - 5CAP H79 181 3.949 3.164 0.984 - 6CAP C90 182 3.966 4.113 0.453 - 6CAP C91 183 3.824 4.069 0.508 - 6CAP C92 184 3.760 4.178 0.602 - 6CAP C93 185 3.845 3.944 0.590 - 6CAP O10 186 3.726 4.069 0.400 - 6CAP C94 187 3.710 3.951 0.331 - 6CAP O11 188 3.792 3.868 0.304 - 6CAP H80 189 3.970 4.214 0.413 - 6CAP H81 190 3.989 4.044 0.370 - 6CAP H82 191 4.038 4.098 0.532 - 6CAP H83 192 3.816 4.184 0.695 - 6CAP H84 193 3.658 4.144 0.628 - 6CAP H85 194 3.765 4.276 0.553 - 6CAP H86 195 3.918 3.884 0.535 - 6CAP H87 196 3.887 3.975 0.686 - 6CAP H88 197 3.755 3.890 0.621 - 4.32778 4.32778 4.32778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 151600.0 - 197 - 1TET C1 1 3.605 2.873 0.510 - 1TET O1 2 3.530 2.782 0.530 - 1TET C2 3 3.746 2.832 0.471 - 1TET C3 4 3.765 2.700 0.421 - 1TET C4 5 3.892 2.657 0.383 - 1TET C5 6 4.002 2.754 0.386 - 1TET C6 7 4.133 2.722 0.321 - 1TET C7 8 4.193 2.803 0.226 - 1TET C8 9 4.316 2.762 0.166 - 1TET C9 10 4.373 2.640 0.200 - 1TET O2 11 4.487 2.608 0.127 - 1TET C10 12 4.564 2.501 0.181 - 1TET C11 13 4.314 2.558 0.297 - 1TET C12 14 4.196 2.600 0.356 - 1TET C13 15 4.137 2.936 0.184 - 1TET C14 16 4.223 3.044 0.184 - 1TET C15 17 4.181 3.172 0.153 - 1TET C16 18 4.046 3.189 0.124 - 1TET C17 19 3.954 3.086 0.134 - 1TET C18 20 4.002 2.958 0.155 - 1TET C19 21 3.812 3.109 0.097 - 1TET N1 22 3.797 3.187 -0.027 - 1TET C20 23 3.745 3.181 0.212 - 1TET C21 24 3.980 2.876 0.447 - 1TET C22 25 3.855 2.914 0.498 - 1TET H1 26 3.681 2.632 0.414 - 1TET H2 27 3.913 2.564 0.332 - 1TET H3 28 4.364 2.825 0.091 - 1TET H4 29 4.587 2.502 0.287 - 1TET H5 30 4.658 2.503 0.124 - 1TET H6 31 4.518 2.404 0.157 - 1TET H7 32 4.368 2.473 0.336 - 1TET H8 33 4.153 2.537 0.434 - 1TET H9 34 4.329 3.036 0.205 - 1TET H10 35 4.246 3.259 0.146 - 1TET H11 36 4.018 3.292 0.104 - 1TET H12 37 3.931 2.876 0.151 - 1TET H13 38 3.759 3.013 0.088 - 1TET H14 39 3.851 3.272 -0.039 - 1TET H15 40 3.641 3.204 0.185 - 1TET H16 41 3.791 3.277 0.231 - 1TET H17 42 3.741 3.115 0.299 - 1TET H18 43 4.063 2.945 0.455 - 1TET H19 44 3.834 3.011 0.543 - 2TET C23 45 3.709 3.147 -0.130 - 2TET O3 46 3.657 3.038 -0.114 - 2TET C24 47 3.701 3.219 -0.259 - 2TET C25 48 3.755 3.348 -0.272 - 2TET C26 49 3.734 3.416 -0.393 - 2TET C27 50 3.667 3.358 -0.502 - 2TET C28 51 3.638 3.432 -0.626 - 2TET C29 52 3.739 3.501 -0.704 - 2TET C30 53 3.693 3.565 -0.823 - 2TET C31 54 3.564 3.573 -0.859 - 2TET O4 55 3.531 3.640 -0.973 - 2TET C32 56 3.550 3.781 -0.969 - 2TET C33 57 3.462 3.507 -0.785 - 2TET C34 58 3.505 3.439 -0.669 - 2TET C35 59 3.884 3.506 -0.675 - 2TET C36 60 3.951 3.391 -0.646 - 2TET C37 61 4.088 3.386 -0.615 - 2TET C38 62 4.163 3.498 -0.630 - 2TET C39 63 4.103 3.615 -0.678 - 2TET C40 64 3.962 3.624 -0.691 - 2TET C41 65 4.188 3.737 -0.714 - 2TET N2 66 4.217 3.805 -0.587 - 2TET C42 67 4.127 3.844 -0.813 - 2TET C43 68 3.628 3.221 -0.492 - 2TET C44 69 3.644 3.158 -0.370 - 2TET H20 70 3.796 3.396 -0.183 - 2TET H21 71 3.776 3.516 -0.411 - 2TET H22 72 3.770 3.609 -0.885 - 2TET H23 73 3.592 3.819 -0.876 - 2TET H24 74 3.457 3.826 -1.004 - 2TET H25 75 3.630 3.803 -1.042 - 2TET H26 76 3.359 3.513 -0.818 - 2TET H27 77 3.441 3.394 -0.594 - 2TET H28 78 3.894 3.299 -0.646 - 2TET H29 79 4.132 3.295 -0.574 - 2TET H30 80 4.269 3.500 -0.607 - 2TET H31 81 3.911 3.717 -0.712 - 2TET H32 82 4.281 3.705 -0.762 - 2TET H33 83 4.135 3.829 -0.532 - 2TET H34 84 4.030 3.877 -0.777 - 2TET H35 85 4.111 3.791 -0.907 - 2TET H36 86 4.196 3.929 -0.820 - 2TET H37 87 3.582 3.166 -0.574 - 2TET H38 88 3.608 3.057 -0.357 - 3TET C45 89 4.341 3.845 -0.548 - 3TET O5 90 4.436 3.849 -0.628 - 3TET C46 91 4.344 3.911 -0.417 - 3TET C47 92 4.238 3.901 -0.327 - 3TET C48 93 4.242 3.951 -0.196 - 3TET C49 94 4.349 4.036 -0.158 - 3TET C50 95 4.351 4.099 -0.023 - 3TET C51 96 4.330 4.022 0.094 - 3TET C52 97 4.314 4.095 0.210 - 3TET C53 98 4.332 4.232 0.218 - 3TET O6 99 4.318 4.287 0.346 - 3TET C54 100 4.351 4.422 0.369 - 3TET C55 101 4.361 4.306 0.102 - 3TET C56 102 4.369 4.234 -0.025 - 3TET C57 103 4.310 3.875 0.095 - 3TET C58 104 4.400 3.788 0.030 - 3TET C59 105 4.395 3.648 0.044 - 3TET C60 106 4.289 3.593 0.115 - 3TET C61 107 4.193 3.676 0.170 - 3TET C62 108 4.202 3.815 0.159 - 3TET C63 109 4.065 3.612 0.234 - 3TET N3 110 3.952 3.676 0.170 - 3TET C64 111 4.055 3.625 0.385 - 3TET C65 112 4.455 4.052 -0.251 - 3TET C66 113 4.456 3.990 -0.374 - 3TET H39 114 4.152 3.839 -0.346 - 3TET H40 115 4.159 3.925 -0.129 - 3TET H41 116 4.282 4.046 0.301 - 3TET H42 117 4.277 4.503 0.357 - 3TET H43 118 4.440 4.451 0.314 - 3TET H44 119 4.389 4.431 0.471 - 3TET H45 120 4.358 4.414 0.106 - 3TET H46 121 4.370 4.282 -0.122 - 3TET H47 122 4.487 3.828 -0.019 - 3TET H48 123 4.477 3.586 0.009 - 3TET H49 124 4.278 3.486 0.127 - 3TET H50 125 4.135 3.881 0.213 - 3TET H51 126 4.059 3.506 0.210 - 3TET H52 127 3.921 3.766 0.210 - 3TET H53 128 4.138 3.575 0.435 - 3TET H54 129 3.956 3.580 0.400 - 3TET H55 130 4.059 3.730 0.413 - 3TET H56 131 4.540 4.114 -0.223 - 3TET H57 132 4.539 3.996 -0.443 - 4TET C67 133 3.856 3.626 0.087 - 4TET O7 134 3.867 3.508 0.050 - 4TET C68 135 3.751 3.709 0.024 - 4TET C69 136 3.633 3.648 -0.015 - 4TET C70 137 3.529 3.732 -0.080 - 4TET C71 138 3.547 3.869 -0.107 - 4TET C72 139 3.437 3.948 -0.165 - 4TET C73 140 3.401 4.084 -0.123 - 4TET C74 141 3.303 4.159 -0.198 - 4TET C75 142 3.243 4.103 -0.314 - 4TET O8 143 3.144 4.162 -0.389 - 4TET C76 144 3.108 4.295 -0.355 - 4TET C77 145 3.276 3.972 -0.345 - 4TET C78 146 3.374 3.900 -0.279 - 4TET C79 147 3.448 4.139 0.001 - 4TET C80 148 3.479 4.276 -0.001 - 4TET C81 149 3.541 4.337 0.111 - 4TET C82 150 3.553 4.267 0.231 - 4TET C83 151 3.516 4.128 0.235 - 4TET C84 152 3.469 4.072 0.117 - 4TET C85 153 3.541 4.042 0.365 - 4TET N4 154 3.648 3.949 0.331 - 4TET C86 155 3.421 3.958 0.408 - 4TET C87 156 3.672 3.924 -0.075 - 4TET C88 157 3.772 3.844 -0.002 - 4TET H58 158 3.604 3.544 -0.011 - 4TET H59 159 3.435 3.682 -0.104 - 4TET H60 160 3.269 4.252 -0.153 - 4TET H61 161 3.188 4.368 -0.370 - 4TET H62 162 3.073 4.306 -0.252 - 4TET H63 163 3.027 4.329 -0.421 - 4TET H64 164 3.224 3.937 -0.433 - 4TET H65 165 3.380 3.797 -0.314 - 4TET H66 166 3.462 4.325 -0.096 - 4TET H67 167 3.579 4.439 0.109 - 4TET H68 168 3.603 4.310 0.317 - 4TET H69 169 3.462 3.963 0.116 - 4TET H70 170 3.574 4.102 0.450 - 4TET H71 171 3.642 3.905 0.239 - 4TET H72 172 3.366 3.914 0.324 - 4TET H73 173 3.346 4.017 0.461 - 4TET H74 174 3.458 3.882 0.476 - 4TET H75 175 3.700 4.028 -0.093 - 4TET H76 176 3.869 3.886 0.022 - 5CAP C89 177 3.440 3.035 0.569 - 5CAP O9 178 3.571 3.006 0.519 - 5CAP H77 179 3.439 3.018 0.677 - 5CAP H78 180 3.360 2.991 0.508 - 5CAP H79 181 3.420 3.142 0.559 - 6CAP C90 182 3.946 4.231 0.587 - 6CAP C91 183 3.943 4.128 0.477 - 6CAP C92 184 4.047 4.019 0.516 - 6CAP C93 185 3.985 4.202 0.346 - 6CAP O10 186 3.808 4.073 0.467 - 6CAP C94 187 3.779 3.982 0.364 - 6CAP O11 188 3.861 3.920 0.295 - 6CAP H80 189 3.892 4.322 0.558 - 6CAP H81 190 4.048 4.257 0.613 - 6CAP H82 191 3.895 4.194 0.676 - 6CAP H83 192 4.125 4.058 0.581 - 6CAP H84 193 4.091 3.982 0.423 - 6CAP H85 194 4.002 3.928 0.557 - 6CAP H86 195 4.074 4.262 0.357 - 6CAP H87 196 4.004 4.128 0.268 - 6CAP H88 197 3.899 4.263 0.313 - 4.33519 4.33519 4.33519 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 151800.0 - 197 - 1TET C1 1 3.690 2.761 0.624 - 1TET O1 2 3.724 2.837 0.709 - 1TET C2 3 3.779 2.745 0.507 - 1TET C3 4 3.895 2.823 0.481 - 1TET C4 5 3.977 2.791 0.373 - 1TET C5 6 3.939 2.693 0.277 - 1TET C6 7 4.028 2.655 0.162 - 1TET C7 8 4.097 2.749 0.085 - 1TET C8 9 4.185 2.693 -0.014 - 1TET C9 10 4.212 2.560 -0.023 - 1TET O2 11 4.311 2.512 -0.106 - 1TET C10 12 4.381 2.604 -0.192 - 1TET C11 13 4.142 2.469 0.058 - 1TET C12 14 4.044 2.515 0.146 - 1TET C13 15 4.079 2.894 0.093 - 1TET C14 16 4.189 2.980 0.091 - 1TET C15 17 4.169 3.118 0.108 - 1TET C16 18 4.043 3.174 0.117 - 1TET C17 19 3.926 3.086 0.113 - 1TET C18 20 3.950 2.949 0.102 - 1TET C19 21 3.788 3.135 0.118 - 1TET N1 22 3.782 3.237 0.019 - 1TET C20 23 3.754 3.188 0.260 - 1TET C21 24 3.817 2.623 0.299 - 1TET C22 25 3.742 2.647 0.415 - 1TET H1 26 3.927 2.909 0.539 - 1TET H2 27 4.069 2.847 0.360 - 1TET H3 28 4.235 2.769 -0.075 - 1TET H4 29 4.319 2.673 -0.251 - 1TET H5 30 4.453 2.550 -0.253 - 1TET H6 31 4.447 2.667 -0.130 - 1TET H7 32 4.169 2.365 0.050 - 1TET H8 33 3.992 2.439 0.204 - 1TET H9 34 4.290 2.938 0.090 - 1TET H10 35 4.253 3.187 0.119 - 1TET H11 36 4.032 3.281 0.131 - 1TET H12 37 3.869 2.878 0.095 - 1TET H13 38 3.718 3.058 0.087 - 1TET H14 39 3.805 3.333 0.044 - 1TET H15 40 3.805 3.281 0.288 - 1TET H16 41 3.763 3.112 0.338 - 1TET H17 42 3.645 3.202 0.256 - 1TET H18 43 3.788 2.541 0.235 - 1TET H19 44 3.660 2.576 0.427 - 2TET C23 45 3.731 3.220 -0.110 - 2TET O3 46 3.676 3.117 -0.136 - 2TET C24 47 3.718 3.339 -0.192 - 2TET C25 48 3.812 3.442 -0.184 - 2TET C26 49 3.806 3.544 -0.280 - 2TET C27 50 3.707 3.552 -0.376 - 2TET C28 51 3.701 3.661 -0.480 - 2TET C29 52 3.803 3.689 -0.572 - 2TET C30 53 3.788 3.800 -0.666 - 2TET C31 54 3.672 3.876 -0.660 - 2TET O4 55 3.661 3.985 -0.745 - 2TET C32 56 3.535 4.041 -0.785 - 2TET C33 57 3.574 3.847 -0.565 - 2TET C34 58 3.585 3.740 -0.481 - 2TET C35 59 3.924 3.601 -0.577 - 2TET C36 60 3.924 3.466 -0.584 - 2TET C37 61 4.044 3.391 -0.587 - 2TET C38 62 4.171 3.454 -0.588 - 2TET C39 63 4.175 3.593 -0.592 - 2TET C40 64 4.051 3.661 -0.588 - 2TET C41 65 4.312 3.662 -0.599 - 2TET N2 66 4.308 3.778 -0.505 - 2TET C42 67 4.355 3.685 -0.745 - 2TET C43 68 3.619 3.441 -0.385 - 2TET C44 69 3.618 3.341 -0.291 - 2TET H20 70 3.895 3.433 -0.115 - 2TET H21 71 3.891 3.610 -0.286 - 2TET H22 72 3.863 3.834 -0.736 - 2TET H23 73 3.553 4.113 -0.865 - 2TET H24 74 3.492 4.105 -0.707 - 2TET H25 75 3.456 3.972 -0.816 - 2TET H26 76 3.482 3.903 -0.555 - 2TET H27 77 3.509 3.722 -0.405 - 2TET H28 78 3.834 3.406 -0.588 - 2TET H29 79 4.049 3.283 -0.582 - 2TET H30 80 4.262 3.396 -0.586 - 2TET H31 81 4.057 3.767 -0.607 - 2TET H32 82 4.380 3.588 -0.558 - 2TET H33 83 4.220 3.794 -0.455 - 2TET H34 84 4.453 3.734 -0.736 - 2TET H35 85 4.293 3.757 -0.799 - 2TET H36 86 4.360 3.591 -0.800 - 2TET H37 87 3.542 3.444 -0.461 - 2TET H38 88 3.546 3.261 -0.302 - 3TET C45 89 4.423 3.832 -0.455 - 3TET O5 90 4.530 3.794 -0.505 - 3TET C46 91 4.420 3.911 -0.334 - 3TET C47 92 4.526 3.991 -0.296 - 3TET C48 93 4.516 4.075 -0.184 - 3TET C49 94 4.398 4.076 -0.109 - 3TET C50 95 4.382 4.169 0.001 - 3TET C51 96 4.351 4.119 0.128 - 3TET C52 97 4.337 4.217 0.232 - 3TET C53 98 4.331 4.355 0.204 - 3TET O6 99 4.290 4.431 0.311 - 3TET C54 100 4.249 4.565 0.284 - 3TET C55 101 4.357 4.401 0.074 - 3TET C56 102 4.387 4.309 -0.025 - 3TET C57 103 4.338 3.975 0.160 - 3TET C58 104 4.446 3.890 0.129 - 3TET C59 105 4.453 3.760 0.168 - 3TET C60 106 4.344 3.705 0.246 - 3TET C61 107 4.231 3.781 0.275 - 3TET C62 108 4.228 3.920 0.235 - 3TET C63 109 4.122 3.713 0.350 - 3TET N3 110 3.996 3.722 0.277 - 3TET C64 111 4.108 3.773 0.484 - 3TET C65 112 4.291 3.992 -0.145 - 3TET C66 113 4.303 3.909 -0.254 - 3TET H39 114 4.623 4.001 -0.344 - 3TET H40 115 4.599 4.139 -0.158 - 3TET H41 116 4.308 4.184 0.330 - 3TET H42 117 4.155 4.566 0.229 - 3TET H43 118 4.325 4.620 0.227 - 3TET H44 119 4.240 4.621 0.378 - 3TET H45 120 4.362 4.507 0.049 - 3TET H46 121 4.403 4.344 -0.126 - 3TET H47 122 4.528 3.922 0.065 - 3TET H48 123 4.542 3.705 0.139 - 3TET H49 124 4.357 3.603 0.282 - 3TET H50 125 4.149 3.979 0.278 - 3TET H51 126 4.144 3.606 0.360 - 3TET H52 127 3.958 3.817 0.276 - 3TET H53 128 4.071 3.875 0.489 - 3TET H54 129 4.202 3.773 0.539 - 3TET H55 130 4.038 3.709 0.540 - 3TET H56 131 4.197 3.992 -0.090 - 3TET H57 132 4.227 3.838 -0.286 - 4TET C67 133 3.923 3.623 0.213 - 4TET O7 134 3.960 3.508 0.232 - 4TET C68 135 3.802 3.660 0.134 - 4TET C69 136 3.687 3.577 0.143 - 4TET C70 137 3.579 3.594 0.071 - 4TET C71 138 3.571 3.702 -0.016 - 4TET C72 139 3.451 3.720 -0.099 - 4TET C73 140 3.380 3.841 -0.127 - 4TET C74 141 3.268 3.844 -0.204 - 4TET C75 142 3.219 3.728 -0.267 - 4TET O8 143 3.114 3.751 -0.348 - 4TET C76 144 3.069 3.644 -0.433 - 4TET C77 145 3.288 3.603 -0.247 - 4TET C78 146 3.398 3.602 -0.162 - 4TET C79 147 3.414 3.969 -0.059 - 4TET C80 148 3.437 4.084 -0.139 - 4TET C81 149 3.476 4.203 -0.077 - 4TET C82 150 3.489 4.208 0.060 - 4TET C83 151 3.467 4.095 0.143 - 4TET C84 152 3.428 3.975 0.080 - 4TET C85 153 3.502 4.096 0.290 - 4TET N4 154 3.625 4.017 0.308 - 4TET C86 155 3.391 4.035 0.377 - 4TET C87 156 3.682 3.795 -0.026 - 4TET C88 157 3.797 3.770 0.045 - 4TET H58 158 3.700 3.490 0.207 - 4TET H59 159 3.501 3.518 0.078 - 4TET H60 160 3.210 3.934 -0.219 - 4TET H61 161 3.148 3.613 -0.502 - 4TET H62 162 2.983 3.683 -0.490 - 4TET H63 163 3.031 3.554 -0.384 - 4TET H64 164 3.239 3.521 -0.299 - 4TET H65 165 3.451 3.508 -0.148 - 4TET H66 166 3.426 4.079 -0.247 - 4TET H67 167 3.499 4.291 -0.137 - 4TET H68 168 3.515 4.307 0.098 - 4TET H69 169 3.417 3.879 0.130 - 4TET H70 170 3.513 4.201 0.324 - 4TET H71 171 3.613 3.930 0.361 - 4TET H72 172 3.419 4.041 0.482 - 4TET H73 173 3.378 3.931 0.343 - 4TET H74 174 3.294 4.085 0.377 - 4TET H75 175 3.668 3.873 -0.101 - 4TET H76 176 3.878 3.842 0.041 - 5CAP C89 177 3.487 2.707 0.740 - 5CAP O9 178 3.577 2.679 0.628 - 5CAP H77 179 3.401 2.640 0.746 - 5CAP H78 180 3.446 2.808 0.730 - 5CAP H79 181 3.547 2.701 0.831 - 6CAP C90 182 3.818 4.395 0.165 - 6CAP C91 183 3.869 4.253 0.205 - 6CAP C92 184 3.983 4.266 0.310 - 6CAP C93 185 3.915 4.181 0.080 - 6CAP O10 186 3.756 4.192 0.260 - 6CAP C94 187 3.750 4.064 0.289 - 6CAP O11 188 3.844 3.987 0.293 - 6CAP H80 189 3.764 4.434 0.252 - 6CAP H81 190 3.748 4.394 0.081 - 6CAP H82 191 3.900 4.462 0.139 - 6CAP H83 192 4.045 4.176 0.314 - 6CAP H84 193 3.936 4.271 0.409 - 6CAP H85 194 4.050 4.352 0.295 - 6CAP H86 195 3.837 4.140 0.016 - 6CAP H87 196 3.988 4.242 0.026 - 6CAP H88 197 3.974 4.089 0.096 - 4.32844 4.32844 4.32844 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152000.0 - 197 - 1TET C1 1 3.584 2.946 0.475 - 1TET O1 2 3.612 3.012 0.573 - 1TET C2 3 3.694 2.873 0.410 - 1TET C3 4 3.826 2.878 0.466 - 1TET C4 5 3.935 2.799 0.412 - 1TET C5 6 3.908 2.716 0.296 - 1TET C6 7 4.012 2.642 0.230 - 1TET C7 8 4.126 2.704 0.165 - 1TET C8 9 4.224 2.621 0.107 - 1TET C9 10 4.233 2.487 0.121 - 1TET O2 11 4.335 2.412 0.063 - 1TET C10 12 4.305 2.283 0.002 - 1TET C11 13 4.121 2.431 0.186 - 1TET C12 14 4.018 2.508 0.248 - 1TET C13 15 4.132 2.848 0.144 - 1TET C14 16 4.249 2.927 0.162 - 1TET C15 17 4.247 3.066 0.156 - 1TET C16 18 4.123 3.136 0.132 - 1TET C17 19 4.006 3.060 0.108 - 1TET C18 20 4.020 2.920 0.110 - 1TET C19 21 3.871 3.126 0.088 - 1TET N1 22 3.870 3.226 -0.021 - 1TET C20 23 3.813 3.194 0.211 - 1TET C21 24 3.777 2.706 0.246 - 1TET C22 25 3.675 2.781 0.307 - 1TET H1 26 3.845 2.943 0.552 - 1TET H2 27 4.034 2.798 0.454 - 1TET H3 28 4.309 2.673 0.064 - 1TET H4 29 4.385 2.242 -0.060 - 1TET H5 30 4.217 2.288 -0.064 - 1TET H6 31 4.281 2.212 0.082 - 1TET H7 32 4.117 2.325 0.211 - 1TET H8 33 3.943 2.455 0.307 - 1TET H9 34 4.342 2.878 0.190 - 1TET H10 35 4.330 3.130 0.183 - 1TET H11 36 4.116 3.244 0.138 - 1TET H12 37 3.929 2.863 0.094 - 1TET H13 38 3.811 3.040 0.059 - 1TET H14 39 3.922 3.311 -0.004 - 1TET H15 40 3.872 3.277 0.251 - 1TET H16 41 3.809 3.120 0.290 - 1TET H17 42 3.708 3.222 0.195 - 1TET H18 43 3.752 2.628 0.174 - 1TET H19 44 3.579 2.774 0.257 - 2TET C23 45 3.809 3.208 -0.148 - 2TET O3 46 3.772 3.090 -0.170 - 2TET C24 47 3.755 3.323 -0.223 - 2TET C25 48 3.809 3.445 -0.197 - 2TET C26 49 3.787 3.555 -0.284 - 2TET C27 50 3.694 3.542 -0.387 - 2TET C28 51 3.667 3.645 -0.481 - 2TET C29 52 3.757 3.705 -0.574 - 2TET C30 53 3.714 3.806 -0.660 - 2TET C31 54 3.588 3.848 -0.660 - 2TET O4 55 3.530 3.940 -0.744 - 2TET C32 56 3.621 4.020 -0.817 - 2TET C33 57 3.500 3.793 -0.569 - 2TET C34 58 3.540 3.708 -0.467 - 2TET C35 59 3.896 3.655 -0.589 - 2TET C36 60 3.931 3.517 -0.593 - 2TET C37 61 4.055 3.467 -0.630 - 2TET C38 62 4.157 3.554 -0.651 - 2TET C39 63 4.133 3.690 -0.644 - 2TET C40 64 3.999 3.740 -0.625 - 2TET C41 65 4.247 3.794 -0.654 - 2TET N2 66 4.248 3.875 -0.533 - 2TET C42 67 4.228 3.893 -0.772 - 2TET C43 68 3.636 3.415 -0.413 - 2TET C44 69 3.670 3.305 -0.333 - 2TET H20 70 3.880 3.452 -0.114 - 2TET H21 71 3.834 3.652 -0.268 - 2TET H22 72 3.783 3.841 -0.737 - 2TET H23 73 3.670 3.963 -0.895 - 2TET H24 74 3.702 4.059 -0.754 - 2TET H25 75 3.565 4.102 -0.862 - 2TET H26 76 3.395 3.821 -0.563 - 2TET H27 77 3.464 3.669 -0.400 - 2TET H28 78 3.850 3.445 -0.578 - 2TET H29 79 4.061 3.358 -0.638 - 2TET H30 80 4.257 3.512 -0.661 - 2TET H31 81 3.975 3.845 -0.641 - 2TET H32 82 4.345 3.748 -0.672 - 2TET H33 83 4.179 3.851 -0.464 - 2TET H34 84 4.141 3.955 -0.749 - 2TET H35 85 4.210 3.848 -0.870 - 2TET H36 86 4.316 3.956 -0.780 - 2TET H37 87 3.576 3.400 -0.502 - 2TET H38 88 3.638 3.205 -0.361 - 3TET C45 89 4.364 3.929 -0.485 - 3TET O5 90 4.466 3.931 -0.554 - 3TET C46 91 4.356 4.007 -0.356 - 3TET C47 92 4.463 4.092 -0.317 - 3TET C48 93 4.456 4.164 -0.190 - 3TET C49 94 4.344 4.151 -0.102 - 3TET C50 95 4.348 4.214 0.031 - 3TET C51 96 4.347 4.137 0.152 - 3TET C52 97 4.338 4.205 0.272 - 3TET C53 98 4.328 4.348 0.279 - 3TET O6 99 4.334 4.406 0.405 - 3TET C54 100 4.416 4.520 0.429 - 3TET C55 101 4.326 4.416 0.162 - 3TET C56 102 4.331 4.352 0.039 - 3TET C57 103 4.356 3.990 0.148 - 3TET C58 104 4.472 3.935 0.088 - 3TET C59 105 4.491 3.802 0.096 - 3TET C60 106 4.395 3.719 0.154 - 3TET C61 107 4.278 3.772 0.203 - 3TET C62 108 4.253 3.913 0.199 - 3TET C63 109 4.170 3.676 0.261 - 3TET N3 110 4.042 3.704 0.199 - 3TET C64 111 4.164 3.692 0.415 - 3TET C65 112 4.237 4.073 -0.151 - 3TET C66 113 4.243 4.001 -0.273 - 3TET H39 114 4.552 4.095 -0.379 - 3TET H40 115 4.538 4.218 -0.143 - 3TET H41 116 4.330 4.146 0.363 - 3TET H42 117 4.481 4.515 0.517 - 3TET H43 118 4.335 4.593 0.438 - 3TET H44 119 4.482 4.535 0.342 - 3TET H45 120 4.322 4.524 0.175 - 3TET H46 121 4.329 4.415 -0.049 - 3TET H47 122 4.550 3.990 0.036 - 3TET H48 123 4.583 3.754 0.065 - 3TET H49 124 4.417 3.612 0.153 - 3TET H50 125 4.159 3.956 0.233 - 3TET H51 126 4.197 3.573 0.236 - 3TET H52 127 3.997 3.793 0.221 - 3TET H53 128 4.156 3.799 0.439 - 3TET H54 129 4.253 3.642 0.455 - 3TET H55 130 4.073 3.644 0.453 - 3TET H56 131 4.145 4.056 -0.095 - 3TET H57 132 4.155 3.944 -0.302 - 4TET C67 133 3.952 3.607 0.165 - 4TET O7 134 3.996 3.496 0.172 - 4TET C68 135 3.818 3.634 0.123 - 4TET C69 136 3.712 3.544 0.154 - 4TET C70 137 3.591 3.555 0.092 - 4TET C71 138 3.565 3.661 0.004 - 4TET C72 139 3.438 3.668 -0.074 - 4TET C73 140 3.357 3.782 -0.088 - 4TET C74 141 3.261 3.787 -0.193 - 4TET C75 142 3.221 3.669 -0.265 - 4TET O8 143 3.127 3.677 -0.364 - 4TET C76 144 3.089 3.554 -0.433 - 4TET C77 145 3.291 3.552 -0.229 - 4TET C78 146 3.399 3.549 -0.141 - 4TET C79 147 3.386 3.918 -0.020 - 4TET C80 148 3.358 4.044 -0.078 - 4TET C81 149 3.401 4.160 -0.007 - 4TET C82 150 3.466 4.155 0.115 - 4TET C83 151 3.482 4.035 0.177 - 4TET C84 152 3.437 3.916 0.111 - 4TET C85 153 3.542 4.028 0.315 - 4TET N4 154 3.667 3.965 0.308 - 4TET C86 155 3.461 3.955 0.421 - 4TET C87 156 3.675 3.751 -0.025 - 4TET C88 157 3.795 3.744 0.038 - 4TET H58 158 3.726 3.460 0.221 - 4TET H59 159 3.510 3.484 0.109 - 4TET H60 160 3.202 3.877 -0.209 - 4TET H61 161 3.025 3.490 -0.372 - 4TET H62 162 3.179 3.502 -0.467 - 4TET H63 163 3.031 3.586 -0.521 - 4TET H64 164 3.273 3.464 -0.290 - 4TET H65 165 3.453 3.456 -0.124 - 4TET H66 166 3.302 4.058 -0.169 - 4TET H67 167 3.377 4.256 -0.051 - 4TET H68 168 3.493 4.247 0.165 - 4TET H69 169 3.450 3.820 0.158 - 4TET H70 170 3.558 4.128 0.353 - 4TET H71 171 3.667 3.865 0.290 - 4TET H72 172 3.392 4.029 0.462 - 4TET H73 173 3.516 3.922 0.510 - 4TET H74 174 3.422 3.862 0.379 - 4TET H75 175 3.659 3.824 -0.104 - 4TET H76 176 3.871 3.817 0.013 - 5CAP C89 177 3.364 3.026 0.464 - 5CAP O9 178 3.465 2.929 0.423 - 5CAP H77 179 3.275 3.008 0.403 - 5CAP H78 180 3.405 3.127 0.449 - 5CAP H79 181 3.330 3.010 0.567 - 6CAP C90 182 3.830 4.369 0.190 - 6CAP C91 183 3.892 4.236 0.227 - 6CAP C92 184 3.980 4.245 0.358 - 6CAP C93 185 3.984 4.194 0.113 - 6CAP O10 186 3.777 4.155 0.250 - 6CAP C94 187 3.785 4.028 0.273 - 6CAP O11 188 3.890 3.964 0.280 - 6CAP H80 189 3.808 4.429 0.278 - 6CAP H81 190 3.737 4.359 0.132 - 6CAP H82 191 3.906 4.424 0.133 - 6CAP H83 192 4.068 4.308 0.338 - 6CAP H84 193 4.011 4.146 0.395 - 6CAP H85 194 3.921 4.287 0.440 - 6CAP H86 195 3.924 4.187 0.021 - 6CAP H87 196 4.068 4.263 0.104 - 6CAP H88 197 4.019 4.091 0.118 - 4.32453 4.32453 4.32453 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152200.0 - 197 - 1TET C1 1 3.658 2.891 0.522 - 1TET O1 2 3.685 2.998 0.576 - 1TET C2 3 3.765 2.825 0.450 - 1TET C3 4 3.899 2.865 0.470 - 1TET C4 5 4.004 2.814 0.394 - 1TET C5 6 3.990 2.716 0.297 - 1TET C6 7 4.106 2.668 0.215 - 1TET C7 8 4.179 2.757 0.135 - 1TET C8 9 4.282 2.717 0.053 - 1TET C9 10 4.324 2.586 0.040 - 1TET O2 11 4.426 2.556 -0.053 - 1TET C10 12 4.472 2.424 -0.043 - 1TET C11 13 4.254 2.494 0.123 - 1TET C12 14 4.145 2.536 0.209 - 1TET C13 15 4.144 2.897 0.132 - 1TET C14 16 4.247 2.990 0.153 - 1TET C15 17 4.220 3.126 0.153 - 1TET C16 18 4.085 3.171 0.139 - 1TET C17 19 3.981 3.080 0.114 - 1TET C18 20 4.014 2.948 0.112 - 1TET C19 21 3.836 3.123 0.096 - 1TET N1 22 3.813 3.228 -0.003 - 1TET C20 23 3.781 3.175 0.229 - 1TET C21 24 3.857 2.661 0.287 - 1TET C22 25 3.748 2.718 0.358 - 1TET H1 26 3.919 2.940 0.546 - 1TET H2 27 4.104 2.848 0.418 - 1TET H3 28 4.335 2.788 -0.008 - 1TET H4 29 4.557 2.408 -0.110 - 1TET H5 30 4.396 2.349 -0.067 - 1TET H6 31 4.506 2.402 0.059 - 1TET H7 32 4.272 2.387 0.114 - 1TET H8 33 4.090 2.458 0.261 - 1TET H9 34 4.346 2.947 0.167 - 1TET H10 35 4.304 3.195 0.159 - 1TET H11 36 4.067 3.278 0.146 - 1TET H12 37 3.935 2.876 0.096 - 1TET H13 38 3.780 3.032 0.072 - 1TET H14 39 3.865 3.313 0.016 - 1TET H15 40 3.864 3.230 0.273 - 1TET H16 41 3.751 3.101 0.304 - 1TET H17 42 3.704 3.248 0.202 - 1TET H18 43 3.832 2.574 0.225 - 1TET H19 44 3.652 2.670 0.347 - 2TET C23 45 3.720 3.232 -0.105 - 2TET O3 46 3.660 3.126 -0.126 - 2TET C24 47 3.708 3.346 -0.196 - 2TET C25 48 3.803 3.452 -0.200 - 2TET C26 49 3.787 3.560 -0.284 - 2TET C27 50 3.677 3.567 -0.369 - 2TET C28 51 3.659 3.672 -0.469 - 2TET C29 52 3.750 3.707 -0.572 - 2TET C30 53 3.719 3.805 -0.664 - 2TET C31 54 3.593 3.874 -0.666 - 2TET O4 55 3.560 3.971 -0.757 - 2TET C32 56 3.564 3.920 -0.893 - 2TET C33 57 3.502 3.836 -0.568 - 2TET C34 58 3.538 3.742 -0.470 - 2TET C35 59 3.894 3.647 -0.580 - 2TET C36 60 3.897 3.514 -0.587 - 2TET C37 61 4.021 3.440 -0.601 - 2TET C38 62 4.138 3.508 -0.610 - 2TET C39 63 4.139 3.652 -0.613 - 2TET C40 64 4.016 3.718 -0.592 - 2TET C41 65 4.265 3.724 -0.620 - 2TET N2 66 4.277 3.823 -0.508 - 2TET C42 67 4.275 3.797 -0.755 - 2TET C43 68 3.590 3.457 -0.373 - 2TET C44 69 3.601 3.353 -0.288 - 2TET H20 70 3.885 3.457 -0.129 - 2TET H21 71 3.866 3.634 -0.284 - 2TET H22 72 3.797 3.828 -0.737 - 2TET H23 73 3.541 3.998 -0.966 - 2TET H24 74 3.489 3.842 -0.907 - 2TET H25 75 3.665 3.884 -0.912 - 2TET H26 76 3.402 3.878 -0.575 - 2TET H27 77 3.457 3.712 -0.403 - 2TET H28 78 3.808 3.453 -0.574 - 2TET H29 79 4.027 3.331 -0.600 - 2TET H30 80 4.233 3.454 -0.613 - 2TET H31 81 4.028 3.825 -0.601 - 2TET H32 82 4.338 3.645 -0.600 - 2TET H33 83 4.195 3.833 -0.448 - 2TET H34 84 4.371 3.852 -0.753 - 2TET H35 85 4.188 3.862 -0.765 - 2TET H36 86 4.282 3.726 -0.837 - 2TET H37 87 3.512 3.457 -0.449 - 2TET H38 88 3.535 3.268 -0.297 - 3TET C45 89 4.397 3.870 -0.453 - 3TET O5 90 4.503 3.843 -0.509 - 3TET C46 91 4.401 3.931 -0.318 - 3TET C47 92 4.521 3.991 -0.263 - 3TET C48 93 4.520 4.058 -0.142 - 3TET C49 94 4.410 4.060 -0.059 - 3TET C50 95 4.408 4.121 0.076 - 3TET C51 96 4.358 4.050 0.188 - 3TET C52 97 4.340 4.120 0.308 - 3TET C53 98 4.367 4.257 0.324 - 3TET O6 99 4.338 4.320 0.442 - 3TET C54 100 4.380 4.461 0.454 - 3TET C55 101 4.437 4.313 0.219 - 3TET C56 102 4.454 4.255 0.096 - 3TET C57 103 4.327 3.905 0.185 - 3TET C58 104 4.420 3.812 0.144 - 3TET C59 105 4.397 3.676 0.146 - 3TET C60 106 4.274 3.635 0.184 - 3TET C61 107 4.184 3.721 0.244 - 3TET C62 108 4.208 3.860 0.238 - 3TET C63 109 4.055 3.673 0.320 - 3TET N3 110 3.930 3.691 0.237 - 3TET C64 111 4.023 3.729 0.453 - 3TET C65 112 4.287 4.001 -0.108 - 3TET C66 113 4.286 3.943 -0.237 - 3TET H39 114 4.613 3.990 -0.321 - 3TET H40 115 4.611 4.104 -0.105 - 3TET H41 116 4.310 4.057 0.391 - 3TET H42 117 4.349 4.527 0.373 - 3TET H43 118 4.488 4.471 0.465 - 3TET H44 119 4.332 4.503 0.544 - 3TET H45 120 4.473 4.416 0.222 - 3TET H46 121 4.486 4.315 0.013 - 3TET H47 122 4.519 3.838 0.111 - 3TET H48 123 4.467 3.602 0.110 - 3TET H49 124 4.251 3.531 0.167 - 3TET H50 125 4.131 3.929 0.272 - 3TET H51 126 4.066 3.565 0.330 - 3TET H52 127 3.889 3.784 0.237 - 3TET H53 128 3.973 3.826 0.448 - 3TET H54 129 4.118 3.750 0.504 - 3TET H55 130 3.970 3.659 0.519 - 3TET H56 131 4.202 4.007 -0.043 - 3TET H57 132 4.189 3.900 -0.264 - 4TET C67 133 3.868 3.597 0.160 - 4TET O7 134 3.913 3.485 0.155 - 4TET C68 135 3.744 3.633 0.089 - 4TET C69 136 3.629 3.557 0.102 - 4TET C70 137 3.509 3.597 0.039 - 4TET C71 138 3.511 3.706 -0.054 - 4TET C72 139 3.391 3.737 -0.134 - 4TET C73 140 3.339 3.864 -0.165 - 4TET C74 141 3.219 3.881 -0.227 - 4TET C75 142 3.138 3.775 -0.263 - 4TET O8 143 3.008 3.788 -0.308 - 4TET C76 144 2.961 3.681 -0.389 - 4TET C77 145 3.199 3.648 -0.247 - 4TET C78 146 3.317 3.630 -0.185 - 4TET C79 147 3.396 3.988 -0.099 - 4TET C80 148 3.418 4.104 -0.175 - 4TET C81 149 3.478 4.217 -0.115 - 4TET C82 150 3.511 4.216 0.015 - 4TET C83 151 3.483 4.114 0.096 - 4TET C84 152 3.428 3.996 0.036 - 4TET C85 153 3.532 4.110 0.242 - 4TET N4 154 3.647 4.020 0.240 - 4TET C86 155 3.427 4.072 0.344 - 4TET C87 156 3.626 3.775 -0.071 - 4TET C88 157 3.740 3.744 0.004 - 4TET H58 158 3.627 3.469 0.166 - 4TET H59 159 3.414 3.545 0.050 - 4TET H60 160 3.168 3.977 -0.228 - 4TET H61 161 2.933 3.593 -0.330 - 4TET H62 162 3.030 3.652 -0.467 - 4TET H63 163 2.878 3.711 -0.454 - 4TET H64 164 3.142 3.558 -0.267 - 4TET H65 165 3.357 3.530 -0.172 - 4TET H66 166 3.383 4.109 -0.278 - 4TET H67 167 3.507 4.297 -0.181 - 4TET H68 168 3.576 4.295 0.049 - 4TET H69 169 3.402 3.911 0.098 - 4TET H70 170 3.566 4.211 0.265 - 4TET H71 171 3.629 3.924 0.269 - 4TET H72 172 3.335 4.131 0.339 - 4TET H73 173 3.472 4.091 0.442 - 4TET H74 174 3.402 3.965 0.339 - 4TET H75 175 3.634 3.856 -0.143 - 4TET H76 176 3.826 3.808 -0.013 - 5CAP C89 177 3.431 2.912 0.584 - 5CAP O9 178 3.538 2.832 0.515 - 5CAP H77 179 3.444 2.912 0.693 - 5CAP H78 180 3.332 2.873 0.559 - 5CAP H79 181 3.428 3.016 0.551 - 6CAP C90 182 3.918 4.383 0.157 - 6CAP C91 183 3.940 4.237 0.199 - 6CAP C92 184 3.997 4.225 0.339 - 6CAP C93 185 4.035 4.174 0.088 - 6CAP O10 186 3.807 4.186 0.192 - 6CAP C94 187 3.778 4.059 0.227 - 6CAP O11 188 3.859 3.970 0.254 - 6CAP H80 189 4.018 4.427 0.139 - 6CAP H81 190 3.866 4.437 0.236 - 6CAP H82 191 3.860 4.398 0.065 - 6CAP H83 192 4.089 4.283 0.342 - 6CAP H84 193 4.024 4.121 0.357 - 6CAP H85 194 3.934 4.265 0.418 - 6CAP H86 195 3.976 4.179 -0.004 - 6CAP H87 196 4.127 4.234 0.087 - 6CAP H88 197 4.067 4.073 0.111 - 4.33098 4.33098 4.33098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152600.0 - 197 - 1TET C1 1 3.953 3.060 0.744 - 1TET O1 2 3.894 2.957 0.778 - 1TET C2 3 4.029 3.060 0.620 - 1TET C3 4 4.034 2.951 0.534 - 1TET C4 5 4.082 2.956 0.404 - 1TET C5 6 4.145 3.075 0.357 - 1TET C6 7 4.219 3.080 0.234 - 1TET C7 8 4.179 3.025 0.113 - 1TET C8 9 4.271 3.023 0.006 - 1TET C9 10 4.398 3.085 0.012 - 1TET O2 11 4.478 3.084 -0.101 - 1TET C10 12 4.582 3.186 -0.115 - 1TET C11 13 4.436 3.143 0.131 - 1TET C12 14 4.350 3.138 0.241 - 1TET C13 15 4.049 2.961 0.101 - 1TET C14 16 4.040 2.833 0.056 - 1TET C15 17 3.919 2.779 0.019 - 1TET C16 18 3.799 2.858 0.036 - 1TET C17 19 3.805 2.987 0.089 - 1TET C18 20 3.934 3.043 0.112 - 1TET C19 21 3.677 3.062 0.092 - 1TET N1 22 3.668 3.157 -0.021 - 1TET C20 23 3.672 3.131 0.230 - 1TET C21 24 4.137 3.184 0.448 - 1TET C22 25 4.087 3.184 0.581 - 1TET H1 26 3.990 2.854 0.557 - 1TET H2 27 4.079 2.869 0.339 - 1TET H3 28 4.243 2.975 -0.088 - 1TET H4 29 4.590 3.197 -0.224 - 1TET H5 30 4.679 3.150 -0.081 - 1TET H6 31 4.550 3.283 -0.074 - 1TET H7 32 4.524 3.202 0.142 - 1TET H8 33 4.382 3.188 0.332 - 1TET H9 34 4.131 2.774 0.050 - 1TET H10 35 3.906 2.686 -0.037 - 1TET H11 36 3.705 2.814 0.006 - 1TET H12 37 3.946 3.149 0.138 - 1TET H13 38 3.588 2.999 0.084 - 1TET H14 39 3.702 3.252 -0.010 - 1TET H15 40 3.754 3.203 0.244 - 1TET H16 41 3.683 3.053 0.306 - 1TET H17 42 3.574 3.175 0.243 - 1TET H18 43 4.177 3.276 0.405 - 1TET H19 44 4.079 3.275 0.639 - 2TET C23 45 3.609 3.131 -0.140 - 2TET O3 46 3.560 3.019 -0.153 - 2TET C24 47 3.600 3.230 -0.250 - 2TET C25 48 3.685 3.344 -0.251 - 2TET C26 49 3.684 3.434 -0.356 - 2TET C27 50 3.592 3.422 -0.461 - 2TET C28 51 3.579 3.517 -0.576 - 2TET C29 52 3.683 3.565 -0.647 - 2TET C30 53 3.666 3.673 -0.741 - 2TET C31 54 3.543 3.734 -0.766 - 2TET O4 55 3.534 3.846 -0.846 - 2TET C32 56 3.641 3.931 -0.848 - 2TET C33 57 3.433 3.690 -0.688 - 2TET C34 58 3.448 3.585 -0.594 - 2TET C35 59 3.822 3.505 -0.639 - 2TET C36 60 3.848 3.365 -0.641 - 2TET C37 61 3.978 3.315 -0.641 - 2TET C38 62 4.086 3.407 -0.643 - 2TET C39 63 4.064 3.546 -0.634 - 2TET C40 64 3.928 3.593 -0.632 - 2TET C41 65 4.180 3.640 -0.634 - 2TET N2 66 4.183 3.698 -0.507 - 2TET C42 67 4.153 3.749 -0.746 - 2TET C43 68 3.503 3.309 -0.458 - 2TET C44 69 3.508 3.219 -0.352 - 2TET H20 70 3.760 3.355 -0.173 - 2TET H21 71 3.743 3.524 -0.365 - 2TET H22 72 3.746 3.708 -0.804 - 2TET H23 73 3.705 3.902 -0.931 - 2TET H24 74 3.703 3.928 -0.758 - 2TET H25 75 3.594 4.028 -0.863 - 2TET H26 76 3.342 3.744 -0.708 - 2TET H27 77 3.361 3.555 -0.537 - 2TET H28 78 3.772 3.288 -0.645 - 2TET H29 79 4.001 3.209 -0.654 - 2TET H30 80 4.185 3.364 -0.630 - 2TET H31 81 3.903 3.697 -0.617 - 2TET H32 82 4.271 3.587 -0.662 - 2TET H33 83 4.102 3.681 -0.447 - 2TET H34 84 4.141 3.695 -0.840 - 2TET H35 85 4.236 3.820 -0.745 - 2TET H36 86 4.063 3.807 -0.729 - 2TET H37 87 3.430 3.300 -0.538 - 2TET H38 88 3.440 3.134 -0.358 - 3TET C45 89 4.307 3.736 -0.449 - 3TET O5 90 4.404 3.758 -0.520 - 3TET C46 91 4.320 3.767 -0.306 - 3TET C47 92 4.209 3.761 -0.225 - 3TET C48 93 4.214 3.803 -0.095 - 3TET C49 94 4.333 3.847 -0.042 - 3TET C50 95 4.340 3.899 0.095 - 3TET C51 96 4.292 3.828 0.207 - 3TET C52 97 4.304 3.895 0.328 - 3TET C53 98 4.359 4.019 0.340 - 3TET O6 99 4.368 4.063 0.472 - 3TET C54 100 4.378 4.202 0.486 - 3TET C55 101 4.406 4.086 0.227 - 3TET C56 102 4.388 4.029 0.106 - 3TET C57 103 4.242 3.687 0.197 - 3TET C58 104 4.319 3.593 0.123 - 3TET C59 105 4.262 3.466 0.102 - 3TET C60 106 4.142 3.426 0.152 - 3TET C61 107 4.064 3.521 0.226 - 3TET C62 108 4.118 3.650 0.250 - 3TET C63 109 3.935 3.490 0.286 - 3TET N3 110 3.833 3.569 0.218 - 3TET C64 111 3.933 3.502 0.437 - 3TET C65 112 4.450 3.857 -0.120 - 3TET C66 113 4.447 3.818 -0.254 - 3TET H39 114 4.110 3.742 -0.264 - 3TET H40 115 4.123 3.807 -0.034 - 3TET H41 116 4.264 3.839 0.412 - 3TET H42 117 4.370 4.231 0.592 - 3TET H43 118 4.298 4.253 0.431 - 3TET H44 119 4.478 4.241 0.459 - 3TET H45 120 4.460 4.179 0.236 - 3TET H46 121 4.424 4.077 0.016 - 3TET H47 122 4.415 3.615 0.077 - 3TET H48 123 4.317 3.401 0.034 - 3TET H49 124 4.106 3.326 0.130 - 3TET H50 125 4.060 3.726 0.300 - 3TET H51 126 3.916 3.384 0.270 - 3TET H52 127 3.836 3.667 0.246 - 3TET H53 128 4.032 3.489 0.483 - 3TET H54 129 3.869 3.426 0.482 - 3TET H55 130 3.899 3.603 0.463 - 3TET H56 131 4.541 3.877 -0.064 - 3TET H57 132 4.540 3.812 -0.310 - 4TET C67 133 3.771 3.535 0.098 - 4TET O7 134 3.768 3.418 0.060 - 4TET C68 135 3.706 3.635 0.014 - 4TET C69 136 3.760 3.759 0.009 - 4TET C70 137 3.706 3.857 -0.073 - 4TET C71 138 3.587 3.830 -0.148 - 4TET C72 139 3.524 3.926 -0.238 - 4TET C73 140 3.489 4.062 -0.201 - 4TET C74 141 3.439 4.149 -0.297 - 4TET C75 142 3.428 4.111 -0.434 - 4TET O8 143 3.374 4.204 -0.529 - 4TET C76 144 3.408 4.189 -0.668 - 4TET C77 145 3.457 3.980 -0.469 - 4TET C78 146 3.506 3.889 -0.377 - 4TET C79 147 3.507 4.117 -0.067 - 4TET C80 148 3.559 4.247 -0.055 - 4TET C81 149 3.576 4.304 0.072 - 4TET C82 150 3.539 4.234 0.182 - 4TET C83 151 3.486 4.102 0.177 - 4TET C84 152 3.462 4.050 0.049 - 4TET C85 153 3.467 4.024 0.310 - 4TET N4 154 3.561 3.906 0.314 - 4TET C86 155 3.322 3.982 0.321 - 4TET C87 156 3.544 3.702 -0.152 - 4TET C88 157 3.598 3.603 -0.073 - 4TET H58 158 3.848 3.785 0.067 - 4TET H59 159 3.748 3.957 -0.081 - 4TET H60 160 3.398 4.244 -0.263 - 4TET H61 161 3.354 4.104 -0.710 - 4TET H62 162 3.513 4.159 -0.680 - 4TET H63 163 3.387 4.278 -0.729 - 4TET H64 164 3.442 3.949 -0.572 - 4TET H65 165 3.542 3.792 -0.408 - 4TET H66 166 3.598 4.285 -0.149 - 4TET H67 167 3.625 4.399 0.089 - 4TET H68 168 3.555 4.281 0.278 - 4TET H69 169 3.415 3.954 0.039 - 4TET H70 170 3.496 4.088 0.394 - 4TET H71 171 3.541 3.824 0.258 - 4TET H72 172 3.298 3.888 0.269 - 4TET H73 173 3.259 4.060 0.278 - 4TET H74 174 3.290 3.968 0.425 - 4TET H75 175 3.460 3.678 -0.217 - 4TET H76 176 3.552 3.504 -0.073 - 5CAP C89 177 3.847 3.175 0.925 - 5CAP O9 178 3.933 3.178 0.810 - 5CAP H77 179 3.782 3.264 0.929 - 5CAP H78 180 3.917 3.173 1.009 - 5CAP H79 181 3.776 3.093 0.923 - 6CAP C90 182 3.938 4.047 0.224 - 6CAP C91 183 3.877 4.091 0.358 - 6CAP C92 184 3.886 4.242 0.364 - 6CAP C93 185 3.964 4.025 0.468 - 6CAP O10 186 3.740 4.050 0.374 - 6CAP C94 187 3.697 3.923 0.344 - 6CAP O11 188 3.766 3.822 0.344 - 6CAP H80 189 4.026 4.102 0.190 - 6CAP H81 190 3.856 4.063 0.153 - 6CAP H82 191 3.974 3.943 0.223 - 6CAP H83 192 3.980 4.292 0.342 - 6CAP H84 193 3.864 4.270 0.466 - 6CAP H85 194 3.806 4.292 0.307 - 6CAP H86 195 3.952 3.916 0.460 - 6CAP H87 196 4.065 4.055 0.441 - 6CAP H88 197 3.939 4.054 0.570 - 4.34270 4.34270 4.34270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154200.0 - 197 - 1TET C1 1 4.047 2.480 0.649 - 1TET O1 2 4.113 2.382 0.656 - 1TET C2 3 4.102 2.590 0.564 - 1TET C3 4 4.217 2.574 0.482 - 1TET C4 5 4.259 2.676 0.396 - 1TET C5 6 4.192 2.797 0.390 - 1TET C6 7 4.241 2.908 0.305 - 1TET C7 8 4.162 2.979 0.213 - 1TET C8 9 4.216 3.087 0.136 - 1TET C9 10 4.347 3.133 0.158 - 1TET O2 11 4.387 3.248 0.095 - 1TET C10 12 4.517 3.309 0.118 - 1TET C11 13 4.425 3.060 0.248 - 1TET C12 14 4.375 2.953 0.328 - 1TET C13 15 4.016 2.948 0.187 - 1TET C14 16 3.978 2.815 0.146 - 1TET C15 17 3.846 2.781 0.115 - 1TET C16 18 3.747 2.883 0.128 - 1TET C17 19 3.785 3.014 0.167 - 1TET C18 20 3.920 3.046 0.193 - 1TET C19 21 3.675 3.122 0.173 - 1TET N1 22 3.694 3.203 0.050 - 1TET C20 23 3.685 3.222 0.292 - 1TET C21 24 4.084 2.813 0.480 - 1TET C22 25 4.030 2.711 0.558 - 1TET H1 26 4.279 2.485 0.487 - 1TET H2 27 4.345 2.660 0.331 - 1TET H3 28 4.148 3.134 0.066 - 1TET H4 29 4.515 3.406 0.067 - 1TET H5 30 4.593 3.249 0.065 - 1TET H6 31 4.540 3.315 0.224 - 1TET H7 32 4.523 3.096 0.275 - 1TET H8 33 4.438 2.910 0.405 - 1TET H9 34 4.055 2.740 0.135 - 1TET H10 35 3.820 2.686 0.070 - 1TET H11 36 3.644 2.859 0.105 - 1TET H12 37 3.955 3.144 0.224 - 1TET H13 38 3.579 3.072 0.185 - 1TET H14 39 3.705 3.303 0.065 - 1TET H15 40 3.762 3.297 0.268 - 1TET H16 41 3.708 3.170 0.386 - 1TET H17 42 3.588 3.268 0.304 - 1TET H18 43 4.031 2.908 0.481 - 1TET H19 44 3.946 2.738 0.621 - 2TET C23 45 3.623 3.170 -0.063 - 2TET O3 46 3.578 3.057 -0.071 - 2TET C24 47 3.601 3.270 -0.177 - 2TET C25 48 3.674 3.388 -0.200 - 2TET C26 49 3.648 3.472 -0.308 - 2TET C27 50 3.551 3.440 -0.405 - 2TET C28 51 3.531 3.523 -0.520 - 2TET C29 52 3.632 3.572 -0.608 - 2TET C30 53 3.597 3.659 -0.715 - 2TET C31 54 3.464 3.698 -0.733 - 2TET O4 55 3.418 3.787 -0.820 - 2TET C32 56 3.476 3.787 -0.959 - 2TET C33 57 3.359 3.643 -0.650 - 2TET C34 58 3.400 3.553 -0.545 - 2TET C35 59 3.772 3.536 -0.607 - 2TET C36 60 3.805 3.401 -0.589 - 2TET C37 61 3.938 3.355 -0.581 - 2TET C38 62 4.038 3.447 -0.594 - 2TET C39 63 4.015 3.581 -0.615 - 2TET C40 64 3.879 3.624 -0.616 - 2TET C41 65 4.133 3.675 -0.636 - 2TET N2 66 4.166 3.723 -0.502 - 2TET C42 67 4.114 3.787 -0.736 - 2TET C43 68 3.470 3.319 -0.378 - 2TET C44 69 3.500 3.238 -0.271 - 2TET H20 70 3.759 3.420 -0.139 - 2TET H21 71 3.702 3.566 -0.319 - 2TET H22 72 3.670 3.702 -0.782 - 2TET H23 73 3.487 3.685 -0.998 - 2TET H24 74 3.578 3.827 -0.954 - 2TET H25 75 3.411 3.840 -1.028 - 2TET H26 76 3.258 3.676 -0.668 - 2TET H27 77 3.315 3.527 -0.483 - 2TET H28 78 3.724 3.327 -0.593 - 2TET H29 79 3.971 3.251 -0.582 - 2TET H30 80 4.136 3.399 -0.590 - 2TET H31 81 3.864 3.732 -0.627 - 2TET H32 82 4.209 3.619 -0.691 - 2TET H33 83 4.095 3.726 -0.430 - 2TET H34 84 4.036 3.860 -0.711 - 2TET H35 85 4.093 3.741 -0.833 - 2TET H36 86 4.209 3.838 -0.757 - 2TET H37 87 3.395 3.287 -0.449 - 2TET H38 88 3.434 3.153 -0.255 - 3TET C45 89 4.286 3.785 -0.470 - 3TET O5 90 4.364 3.799 -0.563 - 3TET C46 91 4.302 3.840 -0.336 - 3TET C47 92 4.189 3.846 -0.243 - 3TET C48 93 4.206 3.907 -0.117 - 3TET C49 94 4.332 3.937 -0.064 - 3TET C50 95 4.353 3.991 0.073 - 3TET C51 96 4.299 3.930 0.190 - 3TET C52 97 4.318 3.997 0.311 - 3TET C53 98 4.388 4.118 0.329 - 3TET O6 99 4.399 4.168 0.458 - 3TET C54 100 4.498 4.268 0.476 - 3TET C55 101 4.442 4.173 0.215 - 3TET C56 102 4.426 4.109 0.086 - 3TET C57 103 4.245 3.793 0.186 - 3TET C58 104 4.306 3.696 0.110 - 3TET C59 105 4.253 3.567 0.085 - 3TET C60 106 4.135 3.531 0.152 - 3TET C61 107 4.072 3.621 0.239 - 3TET C62 108 4.126 3.754 0.253 - 3TET C63 109 3.934 3.587 0.287 - 3TET N3 110 3.837 3.670 0.216 - 3TET C64 111 3.911 3.609 0.444 - 3TET C65 112 4.443 3.924 -0.146 - 3TET C66 113 4.423 3.890 -0.284 - 3TET H39 114 4.093 3.802 -0.273 - 3TET H40 115 4.120 3.929 -0.054 - 3TET H41 116 4.290 3.948 0.404 - 3TET H42 117 4.470 4.364 0.431 - 3TET H43 118 4.587 4.245 0.417 - 3TET H44 119 4.526 4.283 0.580 - 3TET H45 120 4.502 4.264 0.215 - 3TET H46 121 4.470 4.153 -0.003 - 3TET H47 122 4.403 3.711 0.061 - 3TET H48 123 4.306 3.502 0.017 - 3TET H49 124 4.098 3.430 0.139 - 3TET H50 125 4.072 3.834 0.305 - 3TET H51 126 3.928 3.477 0.278 - 3TET H52 127 3.844 3.771 0.218 - 3TET H53 128 3.996 3.557 0.489 - 3TET H54 129 3.814 3.565 0.467 - 3TET H55 130 3.913 3.715 0.471 - 3TET H56 131 4.544 3.945 -0.111 - 3TET H57 132 4.509 3.864 -0.345 - 4TET C67 133 3.749 3.621 0.118 - 4TET O7 134 3.722 3.504 0.102 - 4TET C68 135 3.706 3.720 0.017 - 4TET C69 136 3.782 3.827 -0.030 - 4TET C70 137 3.731 3.908 -0.133 - 4TET C71 138 3.611 3.885 -0.197 - 4TET C72 139 3.563 3.977 -0.305 - 4TET C73 140 3.550 4.117 -0.289 - 4TET C74 141 3.495 4.197 -0.391 - 4TET C75 142 3.467 4.140 -0.515 - 4TET O8 143 3.439 4.224 -0.615 - 4TET C76 144 3.408 4.173 -0.746 - 4TET C77 145 3.481 4.006 -0.528 - 4TET C78 146 3.530 3.923 -0.424 - 4TET C79 147 3.582 4.184 -0.167 - 4TET C80 148 3.686 4.284 -0.162 - 4TET C81 149 3.717 4.348 -0.039 - 4TET C82 150 3.651 4.305 0.077 - 4TET C83 151 3.553 4.209 0.070 - 4TET C84 152 3.513 4.151 -0.049 - 4TET C85 153 3.503 4.156 0.204 - 4TET N4 154 3.570 4.033 0.237 - 4TET C86 155 3.350 4.128 0.205 - 4TET C87 156 3.540 3.768 -0.160 - 4TET C88 157 3.587 3.689 -0.049 - 4TET H58 158 3.872 3.860 0.020 - 4TET H59 159 3.790 3.996 -0.160 - 4TET H60 160 3.483 4.304 -0.379 - 4TET H61 161 3.486 4.114 -0.795 - 4TET H62 162 3.374 4.248 -0.818 - 4TET H63 163 3.323 4.104 -0.737 - 4TET H64 164 3.456 3.955 -0.620 - 4TET H65 165 3.538 3.816 -0.437 - 4TET H66 166 3.734 4.311 -0.255 - 4TET H67 167 3.785 4.432 -0.044 - 4TET H68 168 3.692 4.357 0.163 - 4TET H69 169 3.429 4.082 -0.053 - 4TET H70 170 3.523 4.232 0.279 - 4TET H71 171 3.553 3.947 0.184 - 4TET H72 172 3.302 4.224 0.180 - 4TET H73 173 3.315 4.094 0.302 - 4TET H74 174 3.314 4.059 0.128 - 4TET H75 175 3.449 3.739 -0.212 - 4TET H76 176 3.526 3.601 -0.023 - 5CAP C89 177 3.855 2.376 0.733 - 5CAP O9 178 3.917 2.495 0.693 - 5CAP H77 179 3.746 2.381 0.735 - 5CAP H78 180 3.893 2.340 0.830 - 5CAP H79 181 3.878 2.297 0.661 - 6CAP C90 182 3.957 4.144 0.241 - 6CAP C91 183 3.878 4.171 0.373 - 6CAP C92 184 3.900 4.319 0.415 - 6CAP C93 185 3.941 4.075 0.479 - 6CAP O10 186 3.735 4.155 0.358 - 6CAP C94 187 3.693 4.038 0.297 - 6CAP O11 188 3.750 3.930 0.294 - 6CAP H80 189 3.951 4.037 0.220 - 6CAP H81 190 4.064 4.162 0.254 - 6CAP H82 191 3.923 4.211 0.161 - 6CAP H83 192 3.878 4.381 0.328 - 6CAP H84 193 4.002 4.339 0.451 - 6CAP H85 194 3.830 4.348 0.494 - 6CAP H86 195 4.045 4.091 0.507 - 6CAP H87 196 3.878 4.091 0.567 - 6CAP H88 197 3.929 3.969 0.450 - 4.31875 4.31875 4.31875 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154800.0 - 197 - 1TET C1 1 4.242 2.701 0.726 - 1TET O1 2 4.140 2.724 0.793 - 1TET C2 3 4.220 2.701 0.578 - 1TET C3 4 4.090 2.714 0.525 - 1TET C4 5 4.074 2.706 0.384 - 1TET C5 6 4.177 2.698 0.297 - 1TET C6 7 4.146 2.698 0.153 - 1TET C7 8 4.075 2.800 0.089 - 1TET C8 9 4.023 2.779 -0.039 - 1TET C9 10 4.060 2.669 -0.119 - 1TET O2 11 4.018 2.664 -0.248 - 1TET C10 12 4.058 2.560 -0.333 - 1TET C11 13 4.139 2.571 -0.058 - 1TET C12 14 4.185 2.586 0.072 - 1TET C13 15 4.045 2.931 0.151 - 1TET C14 16 4.157 2.997 0.205 - 1TET C15 17 4.143 3.115 0.278 - 1TET C16 18 4.014 3.167 0.294 - 1TET C17 19 3.899 3.117 0.232 - 1TET C18 20 3.918 2.991 0.166 - 1TET C19 21 3.758 3.176 0.232 - 1TET N1 22 3.739 3.239 0.099 - 1TET C20 23 3.735 3.281 0.342 - 1TET C21 24 4.304 2.675 0.354 - 1TET C22 25 4.332 2.685 0.494 - 1TET H1 26 4.004 2.730 0.589 - 1TET H2 27 3.975 2.710 0.340 - 1TET H3 28 3.965 2.860 -0.083 - 1TET H4 29 4.002 2.582 -0.424 - 1TET H5 30 4.029 2.462 -0.294 - 1TET H6 31 4.165 2.552 -0.353 - 1TET H7 32 4.167 2.477 -0.104 - 1TET H8 33 4.238 2.502 0.118 - 1TET H9 34 4.258 2.958 0.207 - 1TET H10 35 4.228 3.173 0.313 - 1TET H11 36 4.002 3.261 0.346 - 1TET H12 37 3.831 2.941 0.122 - 1TET H13 38 3.681 3.102 0.258 - 1TET H14 39 3.776 3.333 0.088 - 1TET H15 40 3.745 3.234 0.440 - 1TET H16 41 3.632 3.316 0.328 - 1TET H17 42 3.811 3.359 0.336 - 1TET H18 43 4.386 2.654 0.285 - 1TET H19 44 4.434 2.670 0.530 - 2TET C23 45 3.664 3.190 -0.008 - 2TET O3 46 3.624 3.078 0.004 - 2TET C24 47 3.651 3.249 -0.142 - 2TET C25 48 3.738 3.357 -0.170 - 2TET C26 49 3.735 3.427 -0.290 - 2TET C27 50 3.647 3.384 -0.389 - 2TET C28 51 3.636 3.457 -0.516 - 2TET C29 52 3.740 3.518 -0.588 - 2TET C30 53 3.706 3.594 -0.700 - 2TET C31 54 3.569 3.620 -0.742 - 2TET O4 55 3.543 3.687 -0.854 - 2TET C32 56 3.414 3.675 -0.918 - 2TET C33 57 3.469 3.553 -0.666 - 2TET C34 58 3.505 3.472 -0.559 - 2TET C35 59 3.882 3.503 -0.561 - 2TET C36 60 3.934 3.371 -0.544 - 2TET C37 61 4.071 3.351 -0.521 - 2TET C38 62 4.157 3.466 -0.521 - 2TET C39 63 4.105 3.591 -0.540 - 2TET C40 64 3.968 3.609 -0.561 - 2TET C41 65 4.198 3.710 -0.551 - 2TET N2 66 4.191 3.781 -0.426 - 2TET C42 67 4.161 3.799 -0.673 - 2TET C43 68 3.568 3.268 -0.367 - 2TET C44 69 3.568 3.204 -0.240 - 2TET H20 70 3.804 3.403 -0.098 - 2TET H21 71 3.803 3.507 -0.316 - 2TET H22 72 3.780 3.639 -0.763 - 2TET H23 73 3.327 3.693 -0.855 - 2TET H24 74 3.406 3.575 -0.962 - 2TET H25 75 3.411 3.752 -0.995 - 2TET H26 76 3.363 3.562 -0.690 - 2TET H27 77 3.423 3.425 -0.505 - 2TET H28 78 3.854 3.297 -0.547 - 2TET H29 79 4.122 3.259 -0.496 - 2TET H30 80 4.264 3.457 -0.510 - 2TET H31 81 3.931 3.709 -0.577 - 2TET H32 82 4.297 3.670 -0.571 - 2TET H33 83 4.111 3.762 -0.366 - 2TET H34 84 4.241 3.873 -0.685 - 2TET H35 85 4.066 3.847 -0.649 - 2TET H36 86 4.153 3.739 -0.764 - 2TET H37 87 3.505 3.241 -0.451 - 2TET H38 88 3.497 3.124 -0.220 - 3TET C45 89 4.300 3.854 -0.378 - 3TET O5 90 4.398 3.867 -0.452 - 3TET C46 91 4.296 3.910 -0.247 - 3TET C47 92 4.178 3.906 -0.171 - 3TET C48 93 4.173 3.954 -0.043 - 3TET C49 94 4.299 4.007 0.015 - 3TET C50 95 4.298 4.074 0.153 - 3TET C51 96 4.267 4.015 0.273 - 3TET C52 97 4.281 4.082 0.395 - 3TET C53 98 4.323 4.217 0.396 - 3TET O6 99 4.344 4.279 0.510 - 3TET C54 100 4.282 4.237 0.632 - 3TET C55 101 4.342 4.281 0.274 - 3TET C56 102 4.326 4.211 0.158 - 3TET C57 103 4.224 3.872 0.279 - 3TET C58 104 4.319 3.765 0.266 - 3TET C59 105 4.284 3.629 0.282 - 3TET C60 106 4.143 3.607 0.305 - 3TET C61 107 4.042 3.708 0.322 - 3TET C62 108 4.090 3.843 0.312 - 3TET C63 109 3.899 3.674 0.339 - 3TET N3 110 3.831 3.736 0.223 - 3TET C64 111 3.851 3.736 0.463 - 3TET C65 112 4.417 4.017 -0.065 - 3TET C66 113 4.413 3.963 -0.197 - 3TET H39 114 4.091 3.859 -0.216 - 3TET H40 115 4.077 3.952 0.008 - 3TET H41 116 4.259 4.033 0.490 - 3TET H42 117 4.323 4.144 0.672 - 3TET H43 118 4.174 4.233 0.617 - 3TET H44 119 4.309 4.305 0.714 - 3TET H45 120 4.367 4.387 0.275 - 3TET H46 121 4.345 4.264 0.064 - 3TET H47 122 4.424 3.780 0.244 - 3TET H48 123 4.361 3.553 0.279 - 3TET H49 124 4.109 3.504 0.314 - 3TET H50 125 4.018 3.925 0.314 - 3TET H51 126 3.883 3.565 0.340 - 3TET H52 127 3.799 3.831 0.231 - 3TET H53 128 3.744 3.717 0.482 - 3TET H54 129 3.863 3.844 0.457 - 3TET H55 130 3.910 3.705 0.550 - 3TET H56 131 4.510 4.057 -0.026 - 3TET H57 132 4.507 3.952 -0.250 - 4TET C67 133 3.784 3.669 0.110 - 4TET O7 134 3.791 3.548 0.112 - 4TET C68 135 3.722 3.741 -0.002 - 4TET C69 136 3.622 3.675 -0.072 - 4TET C70 137 3.560 3.741 -0.180 - 4TET C71 138 3.600 3.871 -0.223 - 4TET C72 139 3.527 3.922 -0.338 - 4TET C73 140 3.483 4.061 -0.351 - 4TET C74 141 3.427 4.109 -0.468 - 4TET C75 142 3.405 4.019 -0.570 - 4TET O8 143 3.359 4.057 -0.696 - 4TET C76 144 3.349 4.188 -0.749 - 4TET C77 145 3.432 3.886 -0.555 - 4TET C78 146 3.492 3.836 -0.440 - 4TET C79 147 3.504 4.164 -0.240 - 4TET C80 148 3.542 4.297 -0.270 - 4TET C81 149 3.554 4.393 -0.171 - 4TET C82 150 3.536 4.355 -0.038 - 4TET C83 151 3.491 4.223 -0.009 - 4TET C84 152 3.473 4.126 -0.111 - 4TET C85 153 3.453 4.187 0.137 - 4TET N4 154 3.546 4.083 0.187 - 4TET C86 155 3.308 4.145 0.157 - 4TET C87 156 3.694 3.933 -0.147 - 4TET C88 157 3.753 3.876 -0.036 - 4TET H58 158 3.605 3.569 -0.052 - 4TET H59 159 3.477 3.692 -0.231 - 4TET H60 160 3.400 4.213 -0.482 - 4TET H61 161 3.280 4.248 -0.690 - 4TET H62 162 3.318 4.189 -0.854 - 4TET H63 163 3.448 4.235 -0.740 - 4TET H64 164 3.416 3.812 -0.633 - 4TET H65 165 3.518 3.730 -0.437 - 4TET H66 166 3.567 4.332 -0.369 - 4TET H67 167 3.588 4.493 -0.196 - 4TET H68 168 3.547 4.425 0.044 - 4TET H69 169 3.434 4.027 -0.091 - 4TET H70 170 3.465 4.276 0.199 - 4TET H71 171 3.534 3.983 0.171 - 4TET H72 172 3.293 4.061 0.087 - 4TET H73 173 3.241 4.229 0.135 - 4TET H74 174 3.302 4.109 0.259 - 4TET H75 175 3.727 4.034 -0.173 - 4TET H76 176 3.824 3.921 0.034 - 5CAP C89 177 4.394 2.677 0.918 - 5CAP O9 178 4.369 2.707 0.775 - 5CAP H77 179 4.310 2.633 0.972 - 5CAP H78 180 4.425 2.769 0.968 - 5CAP H79 181 4.481 2.612 0.918 - 6CAP C90 182 3.949 4.191 0.169 - 6CAP C91 183 3.864 4.249 0.283 - 6CAP C92 184 3.897 4.402 0.270 - 6CAP C93 185 3.916 4.209 0.420 - 6CAP O10 186 3.718 4.233 0.264 - 6CAP C94 187 3.668 4.110 0.239 - 6CAP O11 188 3.721 4.001 0.266 - 6CAP H80 189 4.056 4.202 0.188 - 6CAP H81 190 3.924 4.227 0.069 - 6CAP H82 191 3.932 4.085 0.152 - 6CAP H83 192 3.849 4.441 0.179 - 6CAP H84 193 4.005 4.412 0.260 - 6CAP H85 194 3.846 4.460 0.348 - 6CAP H86 195 4.015 4.251 0.440 - 6CAP H87 196 3.846 4.246 0.495 - 6CAP H88 197 3.919 4.101 0.425 - 4.33635 4.33635 4.33635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 155200.0 - 197 - 1TET C1 1 4.368 3.016 0.673 - 1TET O1 2 4.489 3.016 0.685 - 1TET C2 3 4.309 2.922 0.576 - 1TET C3 4 4.388 2.819 0.522 - 1TET C4 5 4.333 2.735 0.425 - 1TET C5 6 4.201 2.755 0.383 - 1TET C6 7 4.152 2.676 0.262 - 1TET C7 8 4.072 2.733 0.155 - 1TET C8 9 4.031 2.650 0.054 - 1TET C9 10 4.061 2.515 0.054 - 1TET O2 11 4.023 2.429 -0.049 - 1TET C10 12 3.949 2.483 -0.157 - 1TET C11 13 4.133 2.460 0.154 - 1TET C12 14 4.177 2.540 0.259 - 1TET C13 15 4.047 2.871 0.144 - 1TET C14 16 4.151 2.964 0.165 - 1TET C15 17 4.122 3.102 0.151 - 1TET C16 18 3.991 3.138 0.115 - 1TET C17 19 3.882 3.049 0.111 - 1TET C18 20 3.914 2.913 0.114 - 1TET C19 21 3.738 3.091 0.105 - 1TET N1 22 3.722 3.187 -0.003 - 1TET C20 23 3.709 3.157 0.235 - 1TET C21 24 4.124 2.845 0.449 - 1TET C22 25 4.173 2.930 0.549 - 1TET H1 26 4.491 2.800 0.549 - 1TET H2 27 4.387 2.664 0.362 - 1TET H3 28 3.969 2.693 -0.025 - 1TET H4 29 3.847 2.490 -0.117 - 1TET H5 30 3.953 2.414 -0.241 - 1TET H6 31 3.991 2.577 -0.195 - 1TET H7 32 4.145 2.352 0.165 - 1TET H8 33 4.237 2.481 0.328 - 1TET H9 34 4.254 2.936 0.186 - 1TET H10 35 4.194 3.183 0.157 - 1TET H11 36 3.974 3.245 0.122 - 1TET H12 37 3.830 2.844 0.106 - 1TET H13 38 3.676 3.003 0.086 - 1TET H14 39 3.740 3.284 0.023 - 1TET H15 40 3.734 3.090 0.317 - 1TET H16 41 3.606 3.193 0.240 - 1TET H17 42 3.769 3.247 0.254 - 1TET H18 43 4.018 2.853 0.424 - 1TET H19 44 4.108 3.004 0.593 - 2TET C23 45 3.665 3.164 -0.125 - 2TET O3 46 3.614 3.055 -0.142 - 2TET C24 47 3.676 3.259 -0.240 - 2TET C25 48 3.587 3.250 -0.345 - 2TET C26 49 3.585 3.345 -0.450 - 2TET C27 50 3.670 3.454 -0.452 - 2TET C28 51 3.670 3.546 -0.570 - 2TET C29 52 3.787 3.585 -0.642 - 2TET C30 53 3.772 3.670 -0.754 - 2TET C31 54 3.652 3.729 -0.785 - 2TET O4 55 3.637 3.810 -0.902 - 2TET C32 56 3.534 3.907 -0.898 - 2TET C33 57 3.544 3.692 -0.705 - 2TET C34 58 3.552 3.603 -0.602 - 2TET C35 59 3.927 3.543 -0.611 - 2TET C36 60 3.967 3.409 -0.598 - 2TET C37 61 4.098 3.373 -0.579 - 2TET C38 62 4.196 3.470 -0.566 - 2TET C39 63 4.163 3.606 -0.582 - 2TET C40 64 4.028 3.642 -0.609 - 2TET C41 65 4.276 3.713 -0.588 - 2TET N2 66 4.261 3.786 -0.471 - 2TET C42 67 4.275 3.812 -0.707 - 2TET C43 68 3.764 3.466 -0.349 - 2TET C44 69 3.767 3.366 -0.249 - 2TET H20 70 3.513 3.171 -0.343 - 2TET H21 71 3.517 3.338 -0.533 - 2TET H22 72 3.861 3.684 -0.814 - 2TET H23 73 3.437 3.857 -0.903 - 2TET H24 74 3.543 3.973 -0.986 - 2TET H25 75 3.539 3.965 -0.807 - 2TET H26 76 3.445 3.735 -0.716 - 2TET H27 77 3.460 3.576 -0.553 - 2TET H28 78 3.893 3.331 -0.592 - 2TET H29 79 4.133 3.271 -0.569 - 2TET H30 80 4.295 3.438 -0.537 - 2TET H31 81 4.007 3.746 -0.634 - 2TET H32 82 4.372 3.664 -0.579 - 2TET H33 83 4.171 3.788 -0.422 - 2TET H34 84 4.178 3.863 -0.710 - 2TET H35 85 4.288 3.760 -0.802 - 2TET H36 86 4.354 3.887 -0.694 - 2TET H37 87 3.841 3.541 -0.345 - 2TET H38 88 3.832 3.376 -0.164 - 3TET C45 89 4.366 3.856 -0.405 - 3TET O5 90 4.472 3.863 -0.457 - 3TET C46 91 4.350 3.913 -0.268 - 3TET C47 92 4.457 3.979 -0.198 - 3TET C48 93 4.449 4.031 -0.063 - 3TET C49 94 4.331 4.006 0.007 - 3TET C50 95 4.327 4.051 0.152 - 3TET C51 96 4.276 3.964 0.248 - 3TET C52 97 4.251 4.023 0.375 - 3TET C53 98 4.282 4.159 0.407 - 3TET O6 99 4.264 4.214 0.533 - 3TET C54 100 4.262 4.121 0.644 - 3TET C55 101 4.327 4.247 0.303 - 3TET C56 102 4.342 4.190 0.178 - 3TET C57 103 4.233 3.821 0.224 - 3TET C58 104 4.326 3.733 0.171 - 3TET C59 105 4.291 3.596 0.152 - 3TET C60 106 4.160 3.557 0.171 - 3TET C61 107 4.065 3.645 0.224 - 3TET C62 108 4.105 3.777 0.253 - 3TET C63 109 3.929 3.584 0.252 - 3TET N3 110 3.834 3.652 0.165 - 3TET C64 111 3.887 3.603 0.398 - 3TET C65 112 4.222 3.947 -0.060 - 3TET C66 113 4.228 3.899 -0.193 - 3TET H39 114 4.550 4.001 -0.250 - 3TET H40 115 4.538 4.069 -0.013 - 3TET H41 116 4.211 3.958 0.452 - 3TET H42 117 4.263 4.181 0.736 - 3TET H43 118 4.343 4.047 0.646 - 3TET H44 119 4.165 4.069 0.642 - 3TET H45 120 4.347 4.352 0.321 - 3TET H46 121 4.351 4.254 0.090 - 3TET H47 122 4.423 3.771 0.143 - 3TET H48 123 4.366 3.531 0.109 - 3TET H49 124 4.132 3.455 0.146 - 3TET H50 125 4.040 3.851 0.299 - 3TET H51 126 3.930 3.476 0.230 - 3TET H52 127 3.841 3.754 0.161 - 3TET H53 128 3.970 3.592 0.468 - 3TET H54 129 3.820 3.520 0.421 - 3TET H55 130 3.852 3.707 0.404 - 3TET H56 131 4.130 3.933 -0.003 - 3TET H57 132 4.139 3.855 -0.237 - 4TET C67 133 3.756 3.595 0.068 - 4TET O7 134 3.750 3.472 0.068 - 4TET C68 135 3.687 3.683 -0.030 - 4TET C69 136 3.582 3.633 -0.105 - 4TET C70 137 3.505 3.711 -0.185 - 4TET C71 138 3.529 3.849 -0.202 - 4TET C72 139 3.441 3.926 -0.293 - 4TET C73 140 3.387 4.059 -0.279 - 4TET C74 141 3.292 4.106 -0.370 - 4TET C75 142 3.249 4.032 -0.484 - 4TET O8 143 3.161 4.086 -0.573 - 4TET C76 144 3.146 4.032 -0.705 - 4TET C77 145 3.305 3.897 -0.498 - 4TET C78 146 3.406 3.859 -0.411 - 4TET C79 147 3.423 4.142 -0.158 - 4TET C80 148 3.470 4.272 -0.173 - 4TET C81 149 3.519 4.343 -0.064 - 4TET C82 150 3.515 4.287 0.063 - 4TET C83 151 3.448 4.168 0.082 - 4TET C84 152 3.408 4.093 -0.029 - 4TET C85 153 3.461 4.100 0.224 - 4TET N4 154 3.578 4.024 0.223 - 4TET C86 155 3.347 4.005 0.266 - 4TET C87 156 3.640 3.900 -0.124 - 4TET C88 157 3.709 3.821 -0.040 - 4TET H58 158 3.561 3.527 -0.095 - 4TET H59 159 3.429 3.657 -0.240 - 4TET H60 160 3.246 4.204 -0.359 - 4TET H61 161 3.079 4.096 -0.764 - 4TET H62 162 3.102 3.931 -0.708 - 4TET H63 163 3.246 4.026 -0.748 - 4TET H64 164 3.274 3.835 -0.583 - 4TET H65 165 3.442 3.758 -0.432 - 4TET H66 166 3.482 4.319 -0.270 - 4TET H67 167 3.567 4.435 -0.096 - 4TET H68 168 3.561 4.339 0.146 - 4TET H69 169 3.368 3.993 -0.014 - 4TET H70 170 3.465 4.182 0.297 - 4TET H71 171 3.582 3.960 0.144 - 4TET H72 172 3.252 4.049 0.232 - 4TET H73 173 3.340 3.989 0.373 - 4TET H74 174 3.370 3.909 0.220 - 4TET H75 175 3.659 4.008 -0.125 - 4TET H76 176 3.795 3.862 0.013 - 5CAP C89 177 4.343 3.179 0.842 - 5CAP O9 178 4.283 3.109 0.732 - 5CAP H77 179 4.358 3.112 0.928 - 5CAP H78 180 4.280 3.261 0.874 - 5CAP H79 181 4.439 3.219 0.811 - 6CAP C90 182 3.921 4.261 0.218 - 6CAP C91 183 3.840 4.245 0.355 - 6CAP C92 184 3.823 4.385 0.404 - 6CAP C93 185 3.918 4.170 0.465 - 6CAP O10 186 3.709 4.191 0.322 - 6CAP C94 187 3.697 4.067 0.274 - 6CAP O11 188 3.784 3.977 0.268 - 6CAP H80 189 3.859 4.310 0.142 - 6CAP H81 190 3.946 4.160 0.183 - 6CAP H82 191 4.008 4.317 0.253 - 6CAP H83 192 3.777 4.456 0.334 - 6CAP H84 193 3.919 4.435 0.418 - 6CAP H85 194 3.768 4.393 0.497 - 6CAP H86 195 4.008 4.216 0.506 - 6CAP H87 196 3.854 4.142 0.550 - 6CAP H88 197 3.956 4.075 0.430 - 4.32848 4.32848 4.32848 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 155600.0 - 197 - 1TET C1 1 4.356 3.001 0.723 - 1TET O1 2 4.299 3.111 0.754 - 1TET C2 3 4.290 2.920 0.621 - 1TET C3 4 4.153 2.934 0.596 - 1TET C4 5 4.093 2.853 0.497 - 1TET C5 6 4.169 2.760 0.423 - 1TET C6 7 4.105 2.672 0.320 - 1TET C7 8 4.037 2.718 0.200 - 1TET C8 9 3.984 2.618 0.109 - 1TET C9 10 3.984 2.483 0.135 - 1TET O2 11 3.923 2.396 0.050 - 1TET C10 12 3.962 2.394 -0.079 - 1TET C11 13 4.052 2.445 0.250 - 1TET C12 14 4.114 2.533 0.340 - 1TET C13 15 4.013 2.861 0.175 - 1TET C14 16 4.124 2.948 0.173 - 1TET C15 17 4.099 3.085 0.155 - 1TET C16 18 3.971 3.138 0.134 - 1TET C17 19 3.863 3.049 0.123 - 1TET C18 20 3.887 2.913 0.147 - 1TET C19 21 3.723 3.097 0.092 - 1TET N1 22 3.730 3.186 -0.029 - 1TET C20 23 3.648 3.167 0.197 - 1TET C21 24 4.305 2.740 0.454 - 1TET C22 25 4.370 2.828 0.547 - 1TET H1 26 4.094 2.999 0.659 - 1TET H2 27 3.988 2.872 0.480 - 1TET H3 28 3.930 2.656 0.023 - 1TET H4 29 3.957 2.291 -0.116 - 1TET H5 30 4.060 2.443 -0.093 - 1TET H6 31 3.897 2.451 -0.146 - 1TET H7 32 4.059 2.338 0.266 - 1TET H8 33 4.162 2.484 0.425 - 1TET H9 34 4.222 2.903 0.186 - 1TET H10 35 4.186 3.150 0.155 - 1TET H11 36 3.948 3.242 0.113 - 1TET H12 37 3.803 2.844 0.135 - 1TET H13 38 3.663 3.009 0.066 - 1TET H14 39 3.748 3.283 -0.007 - 1TET H15 40 3.619 3.096 0.274 - 1TET H16 41 3.560 3.213 0.153 - 1TET H17 42 3.719 3.239 0.240 - 1TET H18 43 4.360 2.660 0.406 - 1TET H19 44 4.476 2.817 0.566 - 2TET C23 45 3.708 3.144 -0.156 - 2TET O3 46 3.668 3.031 -0.170 - 2TET C24 47 3.712 3.244 -0.271 - 2TET C25 48 3.773 3.370 -0.264 - 2TET C26 49 3.756 3.466 -0.367 - 2TET C27 50 3.685 3.426 -0.480 - 2TET C28 51 3.666 3.520 -0.595 - 2TET C29 52 3.771 3.581 -0.669 - 2TET C30 53 3.731 3.671 -0.763 - 2TET C31 54 3.596 3.702 -0.794 - 2TET O4 55 3.556 3.791 -0.890 - 2TET C32 56 3.652 3.838 -0.989 - 2TET C33 57 3.495 3.639 -0.722 - 2TET C34 58 3.532 3.554 -0.623 - 2TET C35 59 3.918 3.559 -0.656 - 2TET C36 60 3.964 3.426 -0.640 - 2TET C37 61 4.100 3.395 -0.629 - 2TET C38 62 4.192 3.499 -0.635 - 2TET C39 63 4.152 3.635 -0.647 - 2TET C40 64 4.014 3.662 -0.661 - 2TET C41 65 4.252 3.750 -0.640 - 2TET N2 66 4.241 3.810 -0.514 - 2TET C42 67 4.220 3.858 -0.746 - 2TET C43 68 3.634 3.296 -0.494 - 2TET C44 69 3.648 3.215 -0.388 - 2TET H20 70 3.827 3.391 -0.172 - 2TET H21 71 3.798 3.561 -0.341 - 2TET H22 72 3.812 3.713 -0.822 - 2TET H23 73 3.605 3.906 -1.061 - 2TET H24 74 3.673 3.752 -1.054 - 2TET H25 75 3.743 3.880 -0.944 - 2TET H26 76 3.389 3.648 -0.743 - 2TET H27 77 3.460 3.516 -0.552 - 2TET H28 78 3.888 3.347 -0.633 - 2TET H29 79 4.123 3.291 -0.610 - 2TET H30 80 4.297 3.470 -0.632 - 2TET H31 81 3.980 3.764 -0.668 - 2TET H32 82 4.353 3.713 -0.662 - 2TET H33 83 4.148 3.828 -0.476 - 2TET H34 84 4.123 3.904 -0.731 - 2TET H35 85 4.227 3.819 -0.848 - 2TET H36 86 4.293 3.939 -0.741 - 2TET H37 87 3.586 3.270 -0.588 - 2TET H38 88 3.621 3.111 -0.405 - 3TET C45 89 4.347 3.869 -0.442 - 3TET O5 90 4.461 3.856 -0.481 - 3TET C46 91 4.323 3.938 -0.312 - 3TET C47 92 4.203 3.909 -0.241 - 3TET C48 93 4.184 3.972 -0.119 - 3TET C49 94 4.277 4.051 -0.058 - 3TET C50 95 4.254 4.099 0.079 - 3TET C51 96 4.220 4.017 0.186 - 3TET C52 97 4.218 4.073 0.317 - 3TET C53 98 4.247 4.212 0.338 - 3TET O6 99 4.237 4.258 0.467 - 3TET C54 100 4.322 4.369 0.497 - 3TET C55 101 4.283 4.292 0.226 - 3TET C56 102 4.287 4.233 0.103 - 3TET C57 103 4.204 3.871 0.175 - 3TET C58 104 4.300 3.796 0.110 - 3TET C59 105 4.294 3.654 0.108 - 3TET C60 106 4.183 3.591 0.151 - 3TET C61 107 4.075 3.666 0.204 - 3TET C62 108 4.089 3.806 0.221 - 3TET C63 109 3.951 3.592 0.244 - 3TET N3 110 3.843 3.656 0.180 - 3TET C64 111 3.932 3.600 0.398 - 3TET C65 112 4.404 4.073 -0.124 - 3TET C66 113 4.423 4.014 -0.250 - 3TET H39 114 4.124 3.844 -0.277 - 3TET H40 115 4.090 3.959 -0.065 - 3TET H41 116 4.191 4.017 0.406 - 3TET H42 117 4.286 4.455 0.440 - 3TET H43 118 4.427 4.348 0.473 - 3TET H44 119 4.310 4.396 0.602 - 3TET H45 120 4.293 4.400 0.230 - 3TET H46 121 4.301 4.296 0.016 - 3TET H47 122 4.393 3.838 0.073 - 3TET H48 123 4.379 3.603 0.062 - 3TET H49 124 4.171 3.485 0.130 - 3TET H50 125 4.017 3.866 0.275 - 3TET H51 126 3.965 3.487 0.218 - 3TET H52 127 3.824 3.751 0.210 - 3TET H53 128 3.873 3.688 0.427 - 3TET H54 129 4.027 3.608 0.450 - 3TET H55 130 3.872 3.516 0.434 - 3TET H56 131 4.476 4.133 -0.069 - 3TET H57 132 4.518 4.035 -0.294 - 4TET C67 133 3.781 3.596 0.071 - 4TET O7 134 3.793 3.475 0.049 - 4TET C68 135 3.710 3.680 -0.027 - 4TET C69 136 3.601 3.639 -0.102 - 4TET C70 137 3.530 3.727 -0.184 - 4TET C71 138 3.575 3.855 -0.211 - 4TET C72 139 3.513 3.947 -0.303 - 4TET C73 140 3.476 4.078 -0.280 - 4TET C74 141 3.417 4.151 -0.379 - 4TET C75 142 3.389 4.100 -0.506 - 4TET O8 143 3.324 4.176 -0.598 - 4TET C76 144 3.192 4.202 -0.557 - 4TET C77 145 3.421 3.966 -0.536 - 4TET C78 146 3.495 3.896 -0.438 - 4TET C79 147 3.484 4.140 -0.143 - 4TET C80 148 3.535 4.270 -0.134 - 4TET C81 149 3.555 4.331 -0.006 - 4TET C82 150 3.529 4.253 0.108 - 4TET C83 151 3.466 4.131 0.102 - 4TET C84 152 3.448 4.071 -0.027 - 4TET C85 153 3.447 4.052 0.228 - 4TET N4 154 3.563 3.958 0.228 - 4TET C86 155 3.306 3.973 0.235 - 4TET C87 156 3.683 3.900 -0.132 - 4TET C88 157 3.749 3.820 -0.041 - 4TET H58 158 3.574 3.534 -0.099 - 4TET H59 159 3.442 3.698 -0.239 - 4TET H60 160 3.387 4.253 -0.358 - 4TET H61 161 3.134 4.112 -0.534 - 4TET H62 162 3.132 4.244 -0.639 - 4TET H63 163 3.178 4.268 -0.471 - 4TET H64 164 3.408 3.929 -0.638 - 4TET H65 165 3.522 3.794 -0.459 - 4TET H66 166 3.547 4.331 -0.223 - 4TET H67 167 3.601 4.429 0.001 - 4TET H68 168 3.549 4.293 0.207 - 4TET H69 169 3.414 3.969 -0.046 - 4TET H70 170 3.446 4.110 0.320 - 4TET H71 171 3.591 3.920 0.138 - 4TET H72 172 3.288 3.920 0.141 - 4TET H73 173 3.218 4.036 0.244 - 4TET H74 174 3.311 3.902 0.320 - 4TET H75 175 3.719 4.000 -0.151 - 4TET H76 176 3.835 3.856 0.015 - 5CAP C89 177 4.539 3.057 0.853 - 5CAP O9 178 4.477 2.962 0.770 - 5CAP H77 179 4.605 2.998 0.918 - 5CAP H78 180 4.475 3.116 0.919 - 5CAP H79 181 4.604 3.115 0.788 - 6CAP C90 182 3.865 4.034 0.536 - 6CAP C91 183 3.764 4.133 0.471 - 6CAP C92 184 3.855 4.221 0.391 - 6CAP C93 185 3.703 4.223 0.581 - 6CAP O10 186 3.653 4.075 0.406 - 6CAP C94 187 3.670 3.978 0.312 - 6CAP O11 188 3.775 3.920 0.277 - 6CAP H80 189 3.935 4.092 0.598 - 6CAP H81 190 3.921 3.979 0.462 - 6CAP H82 191 3.813 3.967 0.607 - 6CAP H83 192 3.924 4.277 0.454 - 6CAP H84 193 3.785 4.281 0.332 - 6CAP H85 194 3.910 4.155 0.322 - 6CAP H86 195 3.783 4.264 0.642 - 6CAP H87 196 3.645 4.302 0.534 - 6CAP H88 197 3.638 4.161 0.644 - 4.32361 4.32361 4.32361 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 155800.0 - 197 - 1TET C1 1 3.789 2.796 0.711 - 1TET O1 2 3.841 2.870 0.791 - 1TET C2 3 3.867 2.779 0.588 - 1TET C3 4 3.989 2.847 0.564 - 1TET C4 5 4.059 2.811 0.449 - 1TET C5 6 4.020 2.705 0.366 - 1TET C6 7 4.093 2.658 0.245 - 1TET C7 8 4.152 2.734 0.139 - 1TET C8 9 4.235 2.674 0.046 - 1TET C9 10 4.252 2.534 0.049 - 1TET O2 11 4.338 2.484 -0.050 - 1TET C10 12 4.391 2.351 -0.031 - 1TET C11 13 4.195 2.459 0.147 - 1TET C12 14 4.116 2.517 0.249 - 1TET C13 15 4.127 2.879 0.123 - 1TET C14 16 4.229 2.968 0.087 - 1TET C15 17 4.204 3.111 0.075 - 1TET C16 18 4.076 3.162 0.095 - 1TET C17 19 3.976 3.076 0.133 - 1TET C18 20 3.999 2.937 0.143 - 1TET C19 21 3.837 3.135 0.147 - 1TET N1 22 3.800 3.219 0.034 - 1TET C20 23 3.824 3.225 0.269 - 1TET C21 24 3.898 2.647 0.393 - 1TET C22 25 3.822 2.683 0.498 - 1TET H1 26 4.032 2.920 0.631 - 1TET H2 27 4.156 2.855 0.427 - 1TET H3 28 4.279 2.738 -0.031 - 1TET H4 29 4.316 2.273 -0.050 - 1TET H5 30 4.432 2.334 0.070 - 1TET H6 31 4.473 2.332 -0.100 - 1TET H7 32 4.215 2.352 0.139 - 1TET H8 33 4.066 2.449 0.316 - 1TET H9 34 4.332 2.932 0.079 - 1TET H10 35 4.290 3.173 0.055 - 1TET H11 36 4.059 3.267 0.077 - 1TET H12 37 3.910 2.879 0.161 - 1TET H13 38 3.766 3.052 0.158 - 1TET H14 39 3.807 3.320 0.043 - 1TET H15 40 3.737 3.291 0.273 - 1TET H16 41 3.905 3.300 0.269 - 1TET H17 42 3.838 3.159 0.355 - 1TET H18 43 3.849 2.577 0.327 - 1TET H19 44 3.732 2.625 0.513 - 2TET C23 45 3.763 3.166 -0.093 - 2TET O3 46 3.754 3.046 -0.106 - 2TET C24 47 3.709 3.255 -0.196 - 2TET C25 48 3.753 3.385 -0.210 - 2TET C26 49 3.715 3.462 -0.319 - 2TET C27 50 3.629 3.407 -0.420 - 2TET C28 51 3.592 3.490 -0.539 - 2TET C29 52 3.685 3.565 -0.620 - 2TET C30 53 3.643 3.644 -0.724 - 2TET C31 54 3.509 3.651 -0.761 - 2TET O4 55 3.466 3.727 -0.867 - 2TET C32 56 3.567 3.795 -0.946 - 2TET C33 57 3.420 3.574 -0.681 - 2TET C34 58 3.459 3.499 -0.571 - 2TET C35 59 3.832 3.554 -0.604 - 2TET C36 60 3.901 3.424 -0.597 - 2TET C37 61 4.040 3.422 -0.622 - 2TET C38 62 4.115 3.541 -0.636 - 2TET C39 63 4.051 3.666 -0.636 - 2TET C40 64 3.912 3.668 -0.616 - 2TET C41 65 4.139 3.792 -0.650 - 2TET N2 66 4.158 3.866 -0.524 - 2TET C42 67 4.077 3.886 -0.753 - 2TET C43 68 3.571 3.282 -0.404 - 2TET C44 69 3.618 3.203 -0.290 - 2TET H20 70 3.826 3.431 -0.144 - 2TET H21 71 3.764 3.559 -0.321 - 2TET H22 72 3.714 3.701 -0.783 - 2TET H23 73 3.517 3.832 -1.037 - 2TET H24 74 3.636 3.722 -0.987 - 2TET H25 75 3.615 3.879 -0.895 - 2TET H26 76 3.313 3.578 -0.697 - 2TET H27 77 3.387 3.448 -0.509 - 2TET H28 78 3.837 3.337 -0.581 - 2TET H29 79 4.096 3.331 -0.634 - 2TET H30 80 4.224 3.542 -0.649 - 2TET H31 81 3.859 3.763 -0.612 - 2TET H32 82 4.237 3.764 -0.691 - 2TET H33 83 4.076 3.885 -0.465 - 2TET H34 84 4.154 3.956 -0.789 - 2TET H35 85 3.989 3.935 -0.712 - 2TET H36 86 4.040 3.836 -0.843 - 2TET H37 87 3.510 3.238 -0.482 - 2TET H38 88 3.582 3.102 -0.284 - 3TET C45 89 4.273 3.926 -0.478 - 3TET O5 90 4.366 3.923 -0.554 - 3TET C46 91 4.286 3.979 -0.341 - 3TET C47 92 4.394 4.063 -0.310 - 3TET C48 93 4.408 4.118 -0.184 - 3TET C49 94 4.310 4.097 -0.087 - 3TET C50 95 4.316 4.148 0.048 - 3TET C51 96 4.312 4.063 0.161 - 3TET C52 97 4.318 4.123 0.283 - 3TET C53 98 4.330 4.252 0.307 - 3TET O6 99 4.337 4.291 0.441 - 3TET C54 100 4.427 4.402 0.473 - 3TET C55 101 4.329 4.337 0.199 - 3TET C56 102 4.329 4.287 0.067 - 3TET C57 103 4.309 3.915 0.159 - 3TET C58 104 4.395 3.835 0.086 - 3TET C59 105 4.369 3.696 0.076 - 3TET C60 106 4.266 3.637 0.148 - 3TET C61 107 4.178 3.717 0.228 - 3TET C62 108 4.199 3.853 0.229 - 3TET C63 109 4.065 3.656 0.295 - 3TET N3 110 3.934 3.697 0.238 - 3TET C64 111 4.062 3.685 0.448 - 3TET C65 112 4.198 4.023 -0.123 - 3TET C66 113 4.188 3.961 -0.245 - 3TET H39 114 4.469 4.083 -0.385 - 3TET H40 115 4.486 4.193 -0.172 - 3TET H41 116 4.313 4.054 0.368 - 3TET H42 117 4.493 4.418 0.388 - 3TET H43 118 4.487 4.377 0.561 - 3TET H44 119 4.375 4.496 0.499 - 3TET H45 120 4.329 4.444 0.212 - 3TET H46 121 4.338 4.364 -0.008 - 3TET H47 122 4.473 3.887 0.031 - 3TET H48 123 4.438 3.633 0.022 - 3TET H49 124 4.261 3.529 0.147 - 3TET H50 125 4.135 3.919 0.289 - 3TET H51 126 4.073 3.549 0.276 - 3TET H52 127 3.918 3.798 0.231 - 3TET H53 128 4.005 3.602 0.493 - 3TET H54 129 4.025 3.786 0.465 - 3TET H55 130 4.163 3.673 0.487 - 3TET H56 131 4.123 4.001 -0.047 - 3TET H57 132 4.100 3.899 -0.261 - 4TET C67 133 3.863 3.625 0.147 - 4TET O7 134 3.874 3.504 0.139 - 4TET C68 135 3.769 3.692 0.052 - 4TET C69 136 3.658 3.628 -0.004 - 4TET C70 137 3.586 3.689 -0.111 - 4TET C71 138 3.612 3.824 -0.146 - 4TET C72 139 3.530 3.901 -0.242 - 4TET C73 140 3.473 4.026 -0.223 - 4TET C74 141 3.395 4.078 -0.322 - 4TET C75 142 3.375 4.012 -0.440 - 4TET O8 143 3.282 4.073 -0.528 - 4TET C76 144 3.266 4.016 -0.658 - 4TET C77 145 3.440 3.895 -0.465 - 4TET C78 146 3.510 3.833 -0.359 - 4TET C79 147 3.493 4.104 -0.102 - 4TET C80 148 3.535 4.235 -0.105 - 4TET C81 149 3.558 4.306 0.017 - 4TET C82 150 3.541 4.247 0.143 - 4TET C83 151 3.505 4.107 0.143 - 4TET C84 152 3.469 4.039 0.019 - 4TET C85 153 3.513 4.047 0.282 - 4TET N4 154 3.639 3.982 0.299 - 4TET C86 155 3.408 3.942 0.312 - 4TET C87 156 3.728 3.886 -0.088 - 4TET C88 157 3.802 3.822 0.010 - 4TET H58 158 3.630 3.528 0.029 - 4TET H59 159 3.505 3.636 -0.161 - 4TET H60 160 3.341 4.169 -0.296 - 4TET H61 161 3.361 4.019 -0.712 - 4TET H62 162 3.197 4.071 -0.723 - 4TET H63 163 3.235 3.911 -0.657 - 4TET H64 164 3.426 3.839 -0.557 - 4TET H65 165 3.569 3.743 -0.377 - 4TET H66 166 3.555 4.279 -0.202 - 4TET H67 167 3.590 4.409 0.011 - 4TET H68 168 3.561 4.303 0.233 - 4TET H69 169 3.437 3.935 0.024 - 4TET H70 170 3.494 4.129 0.353 - 4TET H71 171 3.657 3.894 0.250 - 4TET H72 172 3.434 3.901 0.409 - 4TET H73 173 3.422 3.863 0.238 - 4TET H74 174 3.306 3.984 0.317 - 4TET H75 175 3.766 3.985 -0.114 - 4TET H76 176 3.877 3.882 0.059 - 5CAP C89 177 3.571 2.795 0.817 - 5CAP O9 178 3.665 2.738 0.726 - 5CAP H77 179 3.469 2.761 0.795 - 5CAP H78 180 3.577 2.903 0.803 - 5CAP H79 181 3.589 2.776 0.923 - 6CAP C90 182 3.821 4.389 0.404 - 6CAP C91 183 3.873 4.251 0.356 - 6CAP C92 184 3.976 4.199 0.463 - 6CAP C93 185 3.940 4.273 0.222 - 6CAP O10 186 3.748 4.178 0.353 - 6CAP C94 187 3.755 4.049 0.327 - 6CAP O11 188 3.855 3.977 0.313 - 6CAP H80 189 3.736 4.420 0.343 - 6CAP H81 190 3.896 4.467 0.394 - 6CAP H82 191 3.789 4.380 0.508 - 6CAP H83 192 3.942 4.120 0.530 - 6CAP H84 193 4.009 4.285 0.523 - 6CAP H85 194 4.066 4.165 0.411 - 6CAP H86 195 3.861 4.311 0.156 - 6CAP H87 196 4.031 4.334 0.225 - 6CAP H88 197 3.971 4.182 0.172 - 4.32008 4.32008 4.32008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156000.0 - 197 - 1TET C1 1 4.344 3.184 0.739 - 1TET O1 2 4.256 3.265 0.759 - 1TET C2 3 4.302 3.077 0.640 - 1TET C3 4 4.172 3.069 0.592 - 1TET C4 5 4.132 2.970 0.500 - 1TET C5 6 4.230 2.885 0.447 - 1TET C6 7 4.190 2.770 0.360 - 1TET C7 8 4.104 2.781 0.248 - 1TET C8 9 4.068 2.664 0.176 - 1TET C9 10 4.124 2.541 0.204 - 1TET O2 11 4.089 2.429 0.142 - 1TET C10 12 3.982 2.422 0.045 - 1TET C11 13 4.205 2.531 0.318 - 1TET C12 14 4.244 2.644 0.396 - 1TET C13 15 4.053 2.903 0.188 - 1TET C14 16 4.148 3.002 0.166 - 1TET C15 17 4.110 3.120 0.106 - 1TET C16 18 3.976 3.146 0.072 - 1TET C17 19 3.879 3.048 0.086 - 1TET C18 20 3.915 2.929 0.152 - 1TET C19 21 3.736 3.063 0.047 - 1TET N1 22 3.724 3.159 -0.066 - 1TET C20 23 3.652 3.127 0.156 - 1TET C21 24 4.368 2.896 0.491 - 1TET C22 25 4.400 2.986 0.591 - 1TET H1 26 4.095 3.134 0.634 - 1TET H2 27 4.035 2.974 0.450 - 1TET H3 28 4.017 2.674 0.081 - 1TET H4 29 3.896 2.486 0.069 - 1TET H5 30 3.953 2.318 0.030 - 1TET H6 31 4.031 2.459 -0.047 - 1TET H7 32 4.246 2.435 0.347 - 1TET H8 33 4.316 2.627 0.475 - 1TET H9 34 4.252 2.977 0.186 - 1TET H10 35 4.184 3.200 0.104 - 1TET H11 36 3.948 3.243 0.032 - 1TET H12 37 3.841 2.851 0.164 - 1TET H13 38 3.692 2.968 0.014 - 1TET H14 39 3.739 3.258 -0.049 - 1TET H15 40 3.651 3.056 0.240 - 1TET H16 41 3.547 3.150 0.131 - 1TET H17 42 3.693 3.225 0.183 - 1TET H18 43 4.443 2.827 0.457 - 1TET H19 44 4.505 2.989 0.619 - 2TET C23 45 3.679 3.124 -0.195 - 2TET O3 46 3.641 3.006 -0.219 - 2TET C24 47 3.674 3.220 -0.309 - 2TET C25 48 3.736 3.345 -0.295 - 2TET C26 49 3.727 3.438 -0.403 - 2TET C27 50 3.652 3.415 -0.518 - 2TET C28 51 3.638 3.509 -0.626 - 2TET C29 52 3.750 3.579 -0.688 - 2TET C30 53 3.722 3.680 -0.780 - 2TET C31 54 3.593 3.727 -0.811 - 2TET O4 55 3.559 3.839 -0.888 - 2TET C32 56 3.650 3.944 -0.900 - 2TET C33 57 3.490 3.647 -0.757 - 2TET C34 58 3.511 3.542 -0.665 - 2TET C35 59 3.892 3.551 -0.657 - 2TET C36 60 3.948 3.419 -0.654 - 2TET C37 61 4.084 3.394 -0.648 - 2TET C38 62 4.171 3.506 -0.643 - 2TET C39 63 4.119 3.635 -0.657 - 2TET C40 64 3.982 3.660 -0.658 - 2TET C41 65 4.214 3.750 -0.660 - 2TET N2 66 4.216 3.811 -0.527 - 2TET C42 67 4.184 3.853 -0.767 - 2TET C43 68 3.607 3.288 -0.536 - 2TET C44 69 3.613 3.190 -0.437 - 2TET H20 70 3.798 3.368 -0.209 - 2TET H21 71 3.777 3.535 -0.396 - 2TET H22 72 3.804 3.728 -0.831 - 2TET H23 73 3.755 3.912 -0.913 - 2TET H24 74 3.646 4.008 -0.812 - 2TET H25 75 3.631 4.010 -0.985 - 2TET H26 76 3.388 3.673 -0.782 - 2TET H27 77 3.432 3.478 -0.627 - 2TET H28 78 3.881 3.334 -0.662 - 2TET H29 79 4.125 3.294 -0.628 - 2TET H30 80 4.279 3.503 -0.634 - 2TET H31 81 3.952 3.762 -0.680 - 2TET H32 82 4.315 3.713 -0.679 - 2TET H33 83 4.136 3.792 -0.467 - 2TET H34 84 4.116 3.930 -0.728 - 2TET H35 85 4.139 3.812 -0.857 - 2TET H36 86 4.278 3.903 -0.795 - 2TET H37 87 3.551 3.270 -0.627 - 2TET H38 88 3.562 3.094 -0.443 - 3TET C45 89 4.301 3.909 -0.479 - 3TET O5 90 4.382 3.952 -0.562 - 3TET C46 91 4.290 3.959 -0.341 - 3TET C47 92 4.174 3.926 -0.266 - 3TET C48 93 4.161 3.972 -0.138 - 3TET C49 94 4.266 4.028 -0.068 - 3TET C50 95 4.255 4.051 0.074 - 3TET C51 96 4.225 3.957 0.172 - 3TET C52 97 4.231 3.991 0.310 - 3TET C53 98 4.258 4.120 0.353 - 3TET O6 99 4.259 4.160 0.486 - 3TET C54 100 4.294 4.064 0.586 - 3TET C55 101 4.283 4.216 0.254 - 3TET C56 102 4.284 4.180 0.119 - 3TET C57 103 4.196 3.815 0.138 - 3TET C58 104 4.283 3.736 0.063 - 3TET C59 105 4.258 3.598 0.045 - 3TET C60 106 4.149 3.539 0.100 - 3TET C61 107 4.055 3.614 0.169 - 3TET C62 108 4.077 3.754 0.189 - 3TET C63 109 3.928 3.546 0.213 - 3TET N3 110 3.816 3.617 0.156 - 3TET C64 111 3.908 3.544 0.365 - 3TET C65 112 4.385 4.055 -0.137 - 3TET C66 113 4.396 4.029 -0.275 - 3TET H39 114 4.088 3.871 -0.304 - 3TET H40 115 4.073 3.938 -0.084 - 3TET H41 116 4.195 3.915 0.379 - 3TET H42 117 4.388 4.013 0.561 - 3TET H43 118 4.218 3.986 0.591 - 3TET H44 119 4.306 4.116 0.682 - 3TET H45 120 4.302 4.321 0.276 - 3TET H46 121 4.298 4.252 0.038 - 3TET H47 122 4.373 3.783 0.026 - 3TET H48 123 4.332 3.536 -0.004 - 3TET H49 124 4.136 3.433 0.081 - 3TET H50 125 3.995 3.811 0.230 - 3TET H51 126 3.914 3.442 0.180 - 3TET H52 127 3.808 3.713 0.191 - 3TET H53 128 3.990 3.488 0.411 - 3TET H54 129 3.811 3.496 0.381 - 3TET H55 130 3.905 3.644 0.408 - 3TET H56 131 4.467 4.090 -0.075 - 3TET H57 132 4.489 4.063 -0.318 - 4TET C67 133 3.733 3.576 0.053 - 4TET O7 134 3.720 3.455 0.037 - 4TET C68 135 3.678 3.676 -0.036 - 4TET C69 136 3.572 3.643 -0.118 - 4TET C70 137 3.526 3.735 -0.212 - 4TET C71 138 3.591 3.856 -0.234 - 4TET C72 139 3.528 3.954 -0.322 - 4TET C73 140 3.491 4.084 -0.285 - 4TET C74 141 3.420 4.160 -0.386 - 4TET C75 142 3.393 4.110 -0.513 - 4TET O8 143 3.327 4.177 -0.611 - 4TET C76 144 3.253 4.294 -0.574 - 4TET C77 145 3.438 3.983 -0.547 - 4TET C78 146 3.500 3.905 -0.452 - 4TET C79 147 3.514 4.149 -0.158 - 4TET C80 148 3.565 4.276 -0.149 - 4TET C81 149 3.587 4.346 -0.032 - 4TET C82 150 3.548 4.279 0.088 - 4TET C83 151 3.494 4.148 0.089 - 4TET C84 152 3.483 4.087 -0.040 - 4TET C85 153 3.463 4.068 0.221 - 4TET N4 154 3.562 3.957 0.224 - 4TET C86 155 3.318 4.028 0.225 - 4TET C87 156 3.700 3.887 -0.157 - 4TET C88 157 3.742 3.802 -0.055 - 4TET H58 158 3.531 3.544 -0.096 - 4TET H59 159 3.433 3.713 -0.263 - 4TET H60 160 3.387 4.260 -0.359 - 4TET H61 161 3.313 4.376 -0.533 - 4TET H62 162 3.174 4.260 -0.505 - 4TET H63 163 3.195 4.331 -0.659 - 4TET H64 164 3.432 3.948 -0.650 - 4TET H65 165 3.523 3.802 -0.477 - 4TET H66 166 3.595 4.326 -0.240 - 4TET H67 167 3.622 4.448 -0.026 - 4TET H68 168 3.564 4.327 0.184 - 4TET H69 169 3.442 3.989 -0.053 - 4TET H70 170 3.482 4.138 0.302 - 4TET H71 171 3.546 3.874 0.167 - 4TET H72 172 3.304 3.957 0.143 - 4TET H73 173 3.246 4.110 0.224 - 4TET H74 174 3.298 3.974 0.320 - 4TET H75 175 3.755 3.978 -0.172 - 4TET H76 176 3.824 3.835 0.009 - 5CAP C89 177 4.496 3.310 0.867 - 5CAP O9 178 4.471 3.195 0.785 - 5CAP H77 179 4.425 3.316 0.950 - 5CAP H78 180 4.490 3.402 0.809 - 5CAP H79 181 4.596 3.297 0.911 - 6CAP C90 182 3.709 3.891 0.592 - 6CAP C91 183 3.766 4.016 0.518 - 6CAP C92 184 3.919 4.008 0.486 - 6CAP C93 185 3.743 4.135 0.618 - 6CAP O10 186 3.692 4.049 0.396 - 6CAP C94 187 3.665 3.952 0.308 - 6CAP O11 188 3.728 3.845 0.305 - 6CAP H80 189 3.602 3.877 0.570 - 6CAP H81 190 3.721 3.895 0.701 - 6CAP H82 191 3.763 3.804 0.556 - 6CAP H83 192 3.951 4.087 0.416 - 6CAP H84 193 3.942 3.919 0.428 - 6CAP H85 194 3.982 4.021 0.575 - 6CAP H86 195 3.812 4.121 0.701 - 6CAP H87 196 3.769 4.227 0.563 - 6CAP H88 197 3.640 4.134 0.654 - 4.31506 4.31506 4.31506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156200.0 - 197 - 1TET C1 1 4.364 2.942 0.689 - 1TET O1 2 4.304 3.033 0.748 - 1TET C2 3 4.290 2.852 0.599 - 1TET C3 4 4.156 2.882 0.564 - 1TET C4 5 4.090 2.807 0.465 - 1TET C5 6 4.149 2.697 0.404 - 1TET C6 7 4.076 2.623 0.299 - 1TET C7 8 4.008 2.684 0.188 - 1TET C8 9 3.940 2.614 0.094 - 1TET C9 10 3.943 2.473 0.101 - 1TET O2 11 3.893 2.382 0.009 - 1TET C10 12 3.850 2.436 -0.117 - 1TET C11 13 3.996 2.411 0.215 - 1TET C12 14 4.069 2.483 0.309 - 1TET C13 15 4.018 2.833 0.172 - 1TET C14 16 4.143 2.889 0.162 - 1TET C15 17 4.161 3.023 0.132 - 1TET C16 18 4.051 3.102 0.108 - 1TET C17 19 3.920 3.053 0.118 - 1TET C18 20 3.904 2.917 0.152 - 1TET C19 21 3.804 3.141 0.100 - 1TET N1 22 3.811 3.215 -0.028 - 1TET C20 23 3.788 3.239 0.221 - 1TET C21 24 4.277 2.658 0.452 - 1TET C22 25 4.350 2.734 0.546 - 1TET H1 26 4.113 2.972 0.603 - 1TET H2 27 3.988 2.839 0.443 - 1TET H3 28 3.899 2.671 0.012 - 1TET H4 29 3.807 2.361 -0.183 - 1TET H5 30 3.936 2.480 -0.168 - 1TET H6 31 3.773 2.514 -0.110 - 1TET H7 32 3.982 2.303 0.215 - 1TET H8 33 4.121 2.433 0.391 - 1TET H9 34 4.232 2.829 0.179 - 1TET H10 35 4.264 3.060 0.125 - 1TET H11 36 4.072 3.204 0.079 - 1TET H12 37 3.806 2.874 0.173 - 1TET H13 38 3.715 3.078 0.100 - 1TET H14 39 3.831 3.315 -0.020 - 1TET H15 40 3.778 3.174 0.308 - 1TET H16 41 3.696 3.298 0.208 - 1TET H17 42 3.877 3.303 0.228 - 1TET H18 43 4.309 2.561 0.414 - 1TET H19 44 4.451 2.708 0.577 - 2TET C23 45 3.761 3.165 -0.146 - 2TET O3 46 3.742 3.045 -0.151 - 2TET C24 47 3.721 3.253 -0.259 - 2TET C25 48 3.740 3.388 -0.251 - 2TET C26 49 3.702 3.472 -0.356 - 2TET C27 50 3.646 3.414 -0.469 - 2TET C28 51 3.615 3.489 -0.584 - 2TET C29 52 3.715 3.566 -0.649 - 2TET C30 53 3.677 3.655 -0.746 - 2TET C31 54 3.541 3.674 -0.782 - 2TET O4 55 3.491 3.760 -0.880 - 2TET C32 56 3.587 3.839 -0.938 - 2TET C33 57 3.452 3.579 -0.731 - 2TET C34 58 3.489 3.492 -0.633 - 2TET C35 59 3.861 3.546 -0.623 - 2TET C36 60 3.926 3.421 -0.612 - 2TET C37 61 4.066 3.409 -0.607 - 2TET C38 62 4.139 3.522 -0.599 - 2TET C39 63 4.085 3.651 -0.605 - 2TET C40 64 3.943 3.661 -0.620 - 2TET C41 65 4.180 3.770 -0.615 - 2TET N2 66 4.182 3.831 -0.485 - 2TET C42 67 4.132 3.875 -0.718 - 2TET C43 68 3.621 3.275 -0.482 - 2TET C44 69 3.660 3.199 -0.374 - 2TET H20 70 3.793 3.434 -0.169 - 2TET H21 71 3.731 3.576 -0.355 - 2TET H22 72 3.748 3.719 -0.796 - 2TET H23 73 3.658 3.887 -0.870 - 2TET H24 74 3.540 3.921 -0.992 - 2TET H25 75 3.634 3.779 -1.015 - 2TET H26 76 3.348 3.587 -0.760 - 2TET H27 77 3.410 3.432 -0.586 - 2TET H28 78 3.862 3.332 -0.614 - 2TET H29 79 4.112 3.312 -0.612 - 2TET H30 80 4.247 3.514 -0.599 - 2TET H31 81 3.901 3.759 -0.632 - 2TET H32 82 4.279 3.731 -0.637 - 2TET H33 83 4.100 3.817 -0.426 - 2TET H34 84 4.126 3.819 -0.812 - 2TET H35 85 4.202 3.959 -0.728 - 2TET H36 86 4.034 3.917 -0.693 - 2TET H37 87 3.594 3.241 -0.581 - 2TET H38 88 3.648 3.092 -0.386 - 3TET C45 89 4.293 3.905 -0.441 - 3TET O5 90 4.391 3.933 -0.511 - 3TET C46 91 4.287 3.970 -0.305 - 3TET C47 92 4.180 3.960 -0.212 - 3TET C48 93 4.193 4.007 -0.081 - 3TET C49 94 4.306 4.064 -0.030 - 3TET C50 95 4.305 4.121 0.107 - 3TET C51 96 4.256 4.052 0.219 - 3TET C52 97 4.239 4.121 0.346 - 3TET C53 98 4.279 4.254 0.357 - 3TET O6 99 4.298 4.305 0.487 - 3TET C54 100 4.351 4.440 0.503 - 3TET C55 101 4.321 4.321 0.245 - 3TET C56 102 4.317 4.258 0.121 - 3TET C57 103 4.242 3.905 0.217 - 3TET C58 104 4.347 3.825 0.176 - 3TET C59 105 4.331 3.687 0.173 - 3TET C60 106 4.213 3.627 0.214 - 3TET C61 107 4.105 3.704 0.251 - 3TET C62 108 4.122 3.842 0.254 - 3TET C63 109 3.974 3.639 0.292 - 3TET N3 110 3.877 3.692 0.196 - 3TET C64 111 3.933 3.677 0.426 - 3TET C65 112 4.413 4.082 -0.122 - 3TET C66 113 4.398 4.035 -0.255 - 3TET H39 114 4.081 3.926 -0.239 - 3TET H40 115 4.105 3.997 -0.019 - 3TET H41 116 4.206 4.065 0.432 - 3TET H42 117 4.366 4.458 0.610 - 3TET H43 118 4.273 4.508 0.469 - 3TET H44 119 4.442 4.459 0.444 - 3TET H45 120 4.342 4.428 0.249 - 3TET H46 121 4.341 4.321 0.036 - 3TET H47 122 4.439 3.874 0.147 - 3TET H48 123 4.413 3.627 0.135 - 3TET H49 124 4.203 3.519 0.207 - 3TET H50 125 4.044 3.907 0.294 - 3TET H51 126 3.968 3.530 0.290 - 3TET H52 127 3.831 3.777 0.226 - 3TET H53 128 4.016 3.665 0.496 - 3TET H54 129 3.841 3.625 0.453 - 3TET H55 130 3.907 3.783 0.431 - 3TET H56 131 4.504 4.129 -0.086 - 3TET H57 132 4.487 4.025 -0.315 - 4TET C67 133 3.838 3.636 0.076 - 4TET O7 134 3.871 3.516 0.061 - 4TET C68 135 3.758 3.711 -0.021 - 4TET C69 136 3.651 3.650 -0.091 - 4TET C70 137 3.575 3.725 -0.183 - 4TET C71 138 3.612 3.856 -0.217 - 4TET C72 139 3.542 3.929 -0.326 - 4TET C73 140 3.488 4.061 -0.311 - 4TET C74 141 3.418 4.118 -0.419 - 4TET C75 142 3.402 4.055 -0.544 - 4TET O8 143 3.335 4.113 -0.646 - 4TET C76 144 3.328 4.046 -0.774 - 4TET C77 145 3.465 3.925 -0.558 - 4TET C78 146 3.534 3.862 -0.453 - 4TET C79 147 3.508 4.139 -0.193 - 4TET C80 148 3.570 4.264 -0.207 - 4TET C81 149 3.584 4.336 -0.087 - 4TET C82 150 3.546 4.283 0.037 - 4TET C83 151 3.483 4.160 0.048 - 4TET C84 152 3.464 4.085 -0.069 - 4TET C85 153 3.467 4.105 0.186 - 4TET N4 154 3.567 4.006 0.212 - 4TET C86 155 3.323 4.043 0.204 - 4TET C87 156 3.725 3.908 -0.147 - 4TET C88 157 3.795 3.842 -0.050 - 4TET H58 158 3.611 3.553 -0.060 - 4TET H59 159 3.495 3.680 -0.241 - 4TET H60 160 3.385 4.221 -0.411 - 4TET H61 161 3.247 4.096 -0.830 - 4TET H62 162 3.299 3.942 -0.758 - 4TET H63 163 3.421 4.055 -0.830 - 4TET H64 164 3.464 3.870 -0.651 - 4TET H65 165 3.582 3.765 -0.463 - 4TET H66 166 3.599 4.294 -0.307 - 4TET H67 167 3.633 4.433 -0.099 - 4TET H68 168 3.559 4.343 0.127 - 4TET H69 169 3.405 3.993 -0.070 - 4TET H70 170 3.478 4.193 0.250 - 4TET H71 171 3.605 3.965 0.126 - 4TET H72 172 3.317 3.947 0.154 - 4TET H73 173 3.243 4.109 0.170 - 4TET H74 174 3.312 4.018 0.310 - 4TET H75 175 3.757 4.011 -0.157 - 4TET H76 176 3.880 3.891 -0.003 - 5CAP C89 177 4.573 3.015 0.785 - 5CAP O9 178 4.493 2.917 0.708 - 5CAP H77 179 4.547 3.020 0.892 - 5CAP H78 180 4.560 3.114 0.743 - 5CAP H79 181 4.681 2.995 0.774 - 6CAP C90 182 3.718 3.968 0.610 - 6CAP C91 183 3.700 4.102 0.539 - 6CAP C92 184 3.846 4.160 0.502 - 6CAP C93 185 3.634 4.208 0.620 - 6CAP O10 186 3.616 4.077 0.426 - 6CAP C94 187 3.657 4.011 0.318 - 6CAP O11 188 3.747 3.931 0.310 - 6CAP H80 189 3.724 3.995 0.716 - 6CAP H81 190 3.808 3.910 0.586 - 6CAP H82 191 3.632 3.904 0.588 - 6CAP H83 192 3.830 4.240 0.431 - 6CAP H84 193 3.911 4.087 0.450 - 6CAP H85 194 3.905 4.194 0.587 - 6CAP H86 195 3.693 4.245 0.704 - 6CAP H87 196 3.606 4.291 0.555 - 6CAP H88 197 3.551 4.163 0.677 - 4.30652 4.30652 4.30652 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 157000.0 - 197 - 1TET C1 1 4.435 3.003 0.651 - 1TET O1 2 4.559 2.980 0.662 - 1TET C2 3 4.349 2.918 0.559 - 1TET C3 4 4.408 2.818 0.481 - 1TET C4 5 4.332 2.737 0.394 - 1TET C5 6 4.194 2.756 0.375 - 1TET C6 7 4.120 2.685 0.270 - 1TET C7 8 4.039 2.749 0.177 - 1TET C8 9 3.961 2.668 0.094 - 1TET C9 10 3.969 2.533 0.092 - 1TET O2 11 3.887 2.475 -0.004 - 1TET C10 12 3.900 2.337 -0.024 - 1TET C11 13 4.057 2.474 0.180 - 1TET C12 14 4.128 2.543 0.265 - 1TET C13 15 4.025 2.895 0.157 - 1TET C14 16 4.133 2.977 0.117 - 1TET C15 17 4.116 3.112 0.100 - 1TET C16 18 3.991 3.165 0.104 - 1TET C17 19 3.881 3.081 0.126 - 1TET C18 20 3.898 2.949 0.152 - 1TET C19 21 3.741 3.133 0.123 - 1TET N1 22 3.721 3.220 0.007 - 1TET C20 23 3.703 3.200 0.254 - 1TET C21 24 4.138 2.861 0.449 - 1TET C22 25 4.214 2.937 0.542 - 1TET H1 26 4.516 2.807 0.485 - 1TET H2 27 4.400 2.669 0.345 - 1TET H3 28 3.892 2.711 0.022 - 1TET H4 29 3.848 2.311 -0.115 - 1TET H5 30 3.862 2.267 0.051 - 1TET H6 31 4.007 2.312 -0.030 - 1TET H7 32 4.076 2.367 0.194 - 1TET H8 33 4.188 2.488 0.336 - 1TET H9 34 4.233 2.936 0.106 - 1TET H10 35 4.199 3.181 0.084 - 1TET H11 36 3.979 3.270 0.084 - 1TET H12 37 3.810 2.891 0.177 - 1TET H13 38 3.669 3.053 0.122 - 1TET H14 39 3.747 3.319 0.014 - 1TET H15 40 3.703 3.131 0.340 - 1TET H16 41 3.603 3.244 0.248 - 1TET H17 42 3.776 3.278 0.279 - 1TET H18 43 4.033 2.888 0.439 - 1TET H19 44 4.156 3.014 0.591 - 2TET C23 45 3.676 3.171 -0.111 - 2TET O3 46 3.649 3.051 -0.115 - 2TET C24 47 3.658 3.250 -0.221 - 2TET C25 48 3.572 3.225 -0.328 - 2TET C26 49 3.559 3.308 -0.440 - 2TET C27 50 3.643 3.416 -0.454 - 2TET C28 51 3.619 3.504 -0.569 - 2TET C29 52 3.723 3.561 -0.645 - 2TET C30 53 3.694 3.652 -0.754 - 2TET C31 54 3.568 3.666 -0.805 - 2TET O4 55 3.548 3.748 -0.911 - 2TET C32 56 3.439 3.710 -0.999 - 2TET C33 57 3.465 3.618 -0.726 - 2TET C34 58 3.493 3.534 -0.614 - 2TET C35 59 3.866 3.535 -0.612 - 2TET C36 60 3.912 3.405 -0.605 - 2TET C37 61 4.047 3.372 -0.607 - 2TET C38 62 4.141 3.473 -0.611 - 2TET C39 63 4.102 3.607 -0.621 - 2TET C40 64 3.965 3.637 -0.617 - 2TET C41 65 4.213 3.710 -0.627 - 2TET N2 66 4.228 3.766 -0.497 - 2TET C42 67 4.182 3.814 -0.732 - 2TET C43 68 3.735 3.442 -0.354 - 2TET C44 69 3.740 3.364 -0.237 - 2TET H20 70 3.513 3.133 -0.321 - 2TET H21 71 3.485 3.284 -0.515 - 2TET H22 72 3.773 3.694 -0.815 - 2TET H23 73 3.448 3.753 -1.099 - 2TET H24 74 3.346 3.735 -0.948 - 2TET H25 75 3.437 3.601 -1.008 - 2TET H26 76 3.362 3.649 -0.745 - 2TET H27 77 3.416 3.487 -0.554 - 2TET H28 78 3.841 3.323 -0.604 - 2TET H29 79 4.075 3.267 -0.607 - 2TET H30 80 4.246 3.445 -0.604 - 2TET H31 81 3.934 3.741 -0.624 - 2TET H32 82 4.306 3.659 -0.653 - 2TET H33 83 4.146 3.759 -0.436 - 2TET H34 84 4.096 3.875 -0.704 - 2TET H35 85 4.167 3.770 -0.831 - 2TET H36 86 4.269 3.877 -0.751 - 2TET H37 87 3.799 3.529 -0.367 - 2TET H38 88 3.811 3.404 -0.164 - 3TET C45 89 4.337 3.836 -0.451 - 3TET O5 90 4.434 3.858 -0.522 - 3TET C46 91 4.334 3.898 -0.316 - 3TET C47 92 4.453 3.946 -0.255 - 3TET C48 93 4.448 4.000 -0.126 - 3TET C49 94 4.330 4.015 -0.060 - 3TET C50 95 4.327 4.064 0.078 - 3TET C51 96 4.272 3.999 0.188 - 3TET C52 97 4.244 4.076 0.304 - 3TET C53 98 4.284 4.209 0.312 - 3TET O6 99 4.246 4.273 0.422 - 3TET C54 100 4.206 4.403 0.394 - 3TET C55 101 4.356 4.267 0.212 - 3TET C56 102 4.371 4.201 0.091 - 3TET C57 103 4.245 3.856 0.181 - 3TET C58 104 4.348 3.772 0.136 - 3TET C59 105 4.318 3.638 0.134 - 3TET C60 106 4.202 3.588 0.195 - 3TET C61 107 4.104 3.669 0.232 - 3TET C62 108 4.121 3.806 0.221 - 3TET C63 109 3.970 3.606 0.281 - 3TET N3 110 3.862 3.667 0.208 - 3TET C64 111 3.953 3.623 0.432 - 3TET C65 112 4.213 3.968 -0.118 - 3TET C66 113 4.214 3.920 -0.248 - 3TET H39 114 4.549 3.946 -0.305 - 3TET H40 115 4.543 4.032 -0.084 - 3TET H41 116 4.190 4.041 0.392 - 3TET H42 117 4.169 4.404 0.291 - 3TET H43 118 4.282 4.480 0.407 - 3TET H44 119 4.120 4.429 0.458 - 3TET H45 120 4.391 4.369 0.220 - 3TET H46 121 4.414 4.244 -0.000 - 3TET H47 122 4.439 3.807 0.089 - 3TET H48 123 4.386 3.571 0.083 - 3TET H49 124 4.184 3.481 0.185 - 3TET H50 125 4.044 3.875 0.252 - 3TET H51 126 3.971 3.497 0.268 - 3TET H52 127 3.833 3.759 0.243 - 3TET H53 128 4.037 3.574 0.482 - 3TET H54 129 3.856 3.584 0.465 - 3TET H55 130 3.951 3.729 0.457 - 3TET H56 131 4.121 3.985 -0.062 - 3TET H57 132 4.118 3.894 -0.291 - 4TET C67 133 3.803 3.617 0.091 - 4TET O7 134 3.833 3.509 0.052 - 4TET C68 135 3.744 3.716 -0.010 - 4TET C69 136 3.638 3.672 -0.097 - 4TET C70 137 3.579 3.756 -0.191 - 4TET C71 138 3.632 3.887 -0.206 - 4TET C72 139 3.571 3.974 -0.307 - 4TET C73 140 3.537 4.108 -0.280 - 4TET C74 141 3.501 4.185 -0.386 - 4TET C75 142 3.509 4.136 -0.513 - 4TET O8 143 3.472 4.211 -0.631 - 4TET C76 144 3.472 4.355 -0.613 - 4TET C77 145 3.535 3.999 -0.542 - 4TET C78 146 3.564 3.915 -0.438 - 4TET C79 147 3.519 4.154 -0.137 - 4TET C80 148 3.557 4.285 -0.114 - 4TET C81 149 3.546 4.329 0.021 - 4TET C82 150 3.519 4.240 0.123 - 4TET C83 151 3.464 4.114 0.095 - 4TET C84 152 3.471 4.072 -0.036 - 4TET C85 153 3.429 4.019 0.205 - 4TET N4 154 3.552 3.946 0.227 - 4TET C86 155 3.323 3.914 0.173 - 4TET C87 156 3.734 3.928 -0.123 - 4TET C88 157 3.793 3.843 -0.031 - 4TET H58 158 3.612 3.566 -0.093 - 4TET H59 159 3.500 3.724 -0.258 - 4TET H60 160 3.457 4.283 -0.373 - 4TET H61 161 3.397 4.392 -0.541 - 4TET H62 162 3.454 4.401 -0.710 - 4TET H63 163 3.568 4.398 -0.581 - 4TET H64 164 3.542 3.963 -0.644 - 4TET H65 165 3.589 3.812 -0.461 - 4TET H66 166 3.580 4.341 -0.203 - 4TET H67 167 3.573 4.429 0.052 - 4TET H68 168 3.533 4.265 0.227 - 4TET H69 169 3.435 3.972 -0.061 - 4TET H70 170 3.387 4.082 0.283 - 4TET H71 171 3.599 3.887 0.158 - 4TET H72 172 3.296 3.853 0.259 - 4TET H73 173 3.360 3.842 0.099 - 4TET H74 174 3.235 3.956 0.122 - 4TET H75 175 3.774 4.028 -0.135 - 4TET H76 176 3.869 3.877 0.039 - 5CAP C89 177 4.446 3.211 0.769 - 5CAP O9 178 4.372 3.108 0.705 - 5CAP H77 179 4.372 3.285 0.800 - 5CAP H78 180 4.518 3.267 0.708 - 5CAP H79 181 4.508 3.174 0.851 - 6CAP C90 182 3.825 4.175 0.486 - 6CAP C91 183 3.695 4.100 0.531 - 6CAP C92 184 3.608 4.196 0.615 - 6CAP C93 185 3.737 3.975 0.613 - 6CAP O10 186 3.605 4.078 0.418 - 6CAP C94 187 3.643 3.981 0.329 - 6CAP O11 188 3.740 3.907 0.334 - 6CAP H80 189 3.883 4.198 0.576 - 6CAP H81 190 3.801 4.269 0.435 - 6CAP H82 191 3.890 4.118 0.419 - 6CAP H83 192 3.659 4.219 0.709 - 6CAP H84 193 3.509 4.157 0.641 - 6CAP H85 194 3.596 4.291 0.562 - 6CAP H86 195 3.754 4.001 0.718 - 6CAP H87 196 3.657 3.902 0.604 - 6CAP H88 197 3.831 3.935 0.572 - 4.33538 4.33538 4.33538 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 157200.0 - 197 - 1TET C1 1 4.025 3.027 0.834 - 1TET O1 2 4.102 3.013 0.928 - 1TET C2 3 4.084 3.040 0.696 - 1TET C3 4 4.218 3.002 0.672 - 1TET C4 5 4.263 3.016 0.536 - 1TET C5 6 4.182 3.067 0.435 - 1TET C6 7 4.243 3.082 0.299 - 1TET C7 8 4.177 3.046 0.183 - 1TET C8 9 4.240 3.068 0.055 - 1TET C9 10 4.371 3.116 0.046 - 1TET O2 11 4.437 3.137 -0.072 - 1TET C10 12 4.374 3.077 -0.184 - 1TET C11 13 4.434 3.153 0.166 - 1TET C12 14 4.368 3.136 0.290 - 1TET C13 15 4.046 2.981 0.176 - 1TET C14 16 4.029 2.849 0.219 - 1TET C15 17 3.907 2.786 0.215 - 1TET C16 18 3.794 2.852 0.172 - 1TET C17 19 3.801 2.982 0.121 - 1TET C18 20 3.930 3.044 0.125 - 1TET C19 21 3.672 3.053 0.083 - 1TET N1 22 3.694 3.140 -0.034 - 1TET C20 23 3.626 3.139 0.193 - 1TET C21 24 4.048 3.101 0.465 - 1TET C22 25 4.004 3.086 0.596 - 1TET H1 26 4.276 2.952 0.749 - 1TET H2 27 4.367 3.000 0.513 - 1TET H3 28 4.179 3.031 -0.027 - 1TET H4 29 4.444 3.093 -0.268 - 1TET H5 30 4.273 3.115 -0.206 - 1TET H6 31 4.373 2.968 -0.170 - 1TET H7 32 4.531 3.202 0.163 - 1TET H8 33 4.407 3.174 0.384 - 1TET H9 34 4.110 2.783 0.250 - 1TET H10 35 3.893 2.685 0.251 - 1TET H11 36 3.697 2.805 0.186 - 1TET H12 37 3.942 3.143 0.082 - 1TET H13 38 3.597 2.975 0.070 - 1TET H14 39 3.730 3.233 -0.014 - 1TET H15 40 3.606 3.066 0.273 - 1TET H16 41 3.535 3.197 0.173 - 1TET H17 42 3.709 3.202 0.225 - 1TET H18 43 3.980 3.143 0.391 - 1TET H19 44 3.902 3.117 0.613 - 2TET C23 45 3.642 3.113 -0.160 - 2TET O3 46 3.596 3.002 -0.178 - 2TET C24 47 3.640 3.217 -0.263 - 2TET C25 48 3.702 3.343 -0.258 - 2TET C26 49 3.682 3.440 -0.354 - 2TET C27 50 3.606 3.414 -0.468 - 2TET C28 51 3.583 3.510 -0.572 - 2TET C29 52 3.689 3.589 -0.629 - 2TET C30 53 3.652 3.693 -0.716 - 2TET C31 54 3.521 3.716 -0.751 - 2TET O4 55 3.491 3.823 -0.840 - 2TET C32 56 3.378 3.819 -0.930 - 2TET C33 57 3.415 3.639 -0.696 - 2TET C34 58 3.449 3.533 -0.609 - 2TET C35 59 3.836 3.567 -0.617 - 2TET C36 60 3.878 3.432 -0.619 - 2TET C37 61 4.015 3.402 -0.634 - 2TET C38 62 4.112 3.503 -0.637 - 2TET C39 63 4.069 3.639 -0.629 - 2TET C40 64 3.929 3.670 -0.624 - 2TET C41 65 4.174 3.749 -0.621 - 2TET N2 66 4.200 3.790 -0.483 - 2TET C42 67 4.135 3.863 -0.721 - 2TET C43 68 3.538 3.290 -0.471 - 2TET C44 69 3.561 3.192 -0.379 - 2TET H20 70 3.768 3.351 -0.172 - 2TET H21 71 3.736 3.533 -0.337 - 2TET H22 72 3.734 3.753 -0.756 - 2TET H23 73 3.347 3.921 -0.956 - 2TET H24 74 3.294 3.769 -0.883 - 2TET H25 75 3.395 3.761 -1.022 - 2TET H26 76 3.311 3.653 -0.725 - 2TET H27 77 3.373 3.471 -0.564 - 2TET H28 78 3.804 3.352 -0.620 - 2TET H29 79 4.054 3.301 -0.638 - 2TET H30 80 4.216 3.472 -0.638 - 2TET H31 81 3.895 3.774 -0.631 - 2TET H32 82 4.269 3.708 -0.657 - 2TET H33 83 4.142 3.756 -0.407 - 2TET H34 84 4.068 3.933 -0.671 - 2TET H35 85 4.088 3.812 -0.805 - 2TET H36 86 4.228 3.913 -0.749 - 2TET H37 87 3.476 3.270 -0.558 - 2TET H38 88 3.501 3.101 -0.382 - 3TET C45 89 4.298 3.876 -0.443 - 3TET O5 90 4.373 3.930 -0.524 - 3TET C46 91 4.320 3.901 -0.297 - 3TET C47 92 4.215 3.879 -0.211 - 3TET C48 93 4.227 3.882 -0.076 - 3TET C49 94 4.352 3.923 -0.021 - 3TET C50 95 4.365 3.948 0.128 - 3TET C51 96 4.329 3.851 0.224 - 3TET C52 97 4.349 3.876 0.360 - 3TET C53 98 4.388 4.003 0.403 - 3TET O6 99 4.417 4.039 0.531 - 3TET C54 100 4.402 3.940 0.637 - 3TET C55 101 4.405 4.102 0.308 - 3TET C56 102 4.389 4.079 0.176 - 3TET C57 103 4.286 3.716 0.185 - 3TET C58 104 4.381 3.617 0.155 - 3TET C59 105 4.346 3.481 0.149 - 3TET C60 106 4.213 3.439 0.176 - 3TET C61 107 4.117 3.541 0.196 - 3TET C62 108 4.156 3.675 0.207 - 3TET C63 109 3.967 3.507 0.201 - 3TET N3 110 3.885 3.590 0.115 - 3TET C64 111 3.912 3.524 0.345 - 3TET C65 112 4.456 3.965 -0.109 - 3TET C66 113 4.447 3.949 -0.246 - 3TET H39 114 4.120 3.846 -0.253 - 3TET H40 115 4.146 3.855 -0.010 - 3TET H41 116 4.343 3.798 0.437 - 3TET H42 117 4.435 3.983 0.732 - 3TET H43 118 4.467 3.854 0.628 - 3TET H44 119 4.300 3.905 0.658 - 3TET H45 120 4.445 4.198 0.337 - 3TET H46 121 4.395 4.162 0.107 - 3TET H47 122 4.486 3.632 0.138 - 3TET H48 123 4.427 3.414 0.125 - 3TET H49 124 4.187 3.333 0.176 - 3TET H50 125 4.077 3.745 0.226 - 3TET H51 126 3.949 3.402 0.176 - 3TET H52 127 3.895 3.692 0.121 - 3TET H53 128 3.955 3.453 0.416 - 3TET H54 129 3.803 3.513 0.342 - 3TET H55 130 3.932 3.625 0.384 - 3TET H56 131 4.552 3.998 -0.071 - 3TET H57 132 4.526 3.978 -0.316 - 4TET C67 133 3.766 3.555 0.056 - 4TET O7 134 3.739 3.438 0.061 - 4TET C68 135 3.702 3.651 -0.040 - 4TET C69 136 3.763 3.767 -0.081 - 4TET C70 137 3.695 3.851 -0.171 - 4TET C71 138 3.570 3.816 -0.219 - 4TET C72 139 3.496 3.914 -0.303 - 4TET C73 140 3.496 4.052 -0.273 - 4TET C74 141 3.432 4.131 -0.366 - 4TET C75 142 3.368 4.086 -0.485 - 4TET O8 143 3.310 4.181 -0.563 - 4TET C76 144 3.305 4.158 -0.706 - 4TET C77 145 3.372 3.952 -0.511 - 4TET C78 146 3.430 3.866 -0.418 - 4TET C79 147 3.542 4.114 -0.147 - 4TET C80 148 3.611 4.234 -0.146 - 4TET C81 149 3.641 4.298 -0.027 - 4TET C82 150 3.609 4.235 0.093 - 4TET C83 151 3.544 4.116 0.092 - 4TET C84 152 3.502 4.059 -0.029 - 4TET C85 153 3.516 4.039 0.221 - 4TET N4 154 3.602 3.928 0.238 - 4TET C86 155 3.367 4.013 0.238 - 4TET C87 156 3.512 3.696 -0.184 - 4TET C88 157 3.578 3.606 -0.100 - 4TET H58 158 3.857 3.801 -0.038 - 4TET H59 159 3.744 3.945 -0.197 - 4TET H60 160 3.421 4.238 -0.352 - 4TET H61 161 3.237 4.074 -0.728 - 4TET H62 162 3.406 4.128 -0.732 - 4TET H63 163 3.277 4.251 -0.757 - 4TET H64 164 3.324 3.916 -0.602 - 4TET H65 165 3.426 3.758 -0.428 - 4TET H66 166 3.644 4.275 -0.241 - 4TET H67 167 3.694 4.393 -0.030 - 4TET H68 168 3.646 4.269 0.188 - 4TET H69 169 3.444 3.967 -0.029 - 4TET H70 170 3.545 4.112 0.297 - 4TET H71 171 3.576 3.843 0.188 - 4TET H72 172 3.342 3.975 0.338 - 4TET H73 173 3.315 3.945 0.171 - 4TET H74 174 3.309 4.106 0.235 - 4TET H75 175 3.421 3.656 -0.227 - 4TET H76 176 3.538 3.511 -0.068 - 5CAP C89 177 3.842 3.016 0.983 - 5CAP O9 178 3.889 3.029 0.852 - 5CAP H77 179 3.757 3.084 0.996 - 5CAP H78 180 3.905 3.044 1.069 - 5CAP H79 181 3.806 2.914 0.997 - 6CAP C90 182 3.996 3.983 0.428 - 6CAP C91 183 3.914 4.078 0.349 - 6CAP C92 184 3.975 4.103 0.206 - 6CAP C93 185 3.926 4.216 0.423 - 6CAP O10 186 3.775 4.045 0.347 - 6CAP C94 187 3.733 3.942 0.268 - 6CAP O11 188 3.808 3.849 0.235 - 6CAP H80 189 4.018 3.900 0.361 - 6CAP H81 190 3.947 3.936 0.513 - 6CAP H82 191 4.084 4.032 0.472 - 6CAP H83 192 4.081 4.129 0.201 - 6CAP H84 193 3.925 4.191 0.164 - 6CAP H85 194 3.957 4.021 0.137 - 6CAP H86 195 4.029 4.250 0.421 - 6CAP H87 196 3.859 4.289 0.375 - 6CAP H88 197 3.899 4.202 0.529 - 4.31004 4.31004 4.31004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 157400.0 - 197 - 1TET C1 1 3.782 2.807 0.737 - 1TET O1 2 3.803 2.906 0.808 - 1TET C2 3 3.867 2.783 0.618 - 1TET C3 4 3.986 2.845 0.593 - 1TET C4 5 4.058 2.818 0.478 - 1TET C5 6 4.011 2.726 0.386 - 1TET C6 7 4.090 2.692 0.267 - 1TET C7 8 4.165 2.785 0.196 - 1TET C8 9 4.255 2.736 0.104 - 1TET C9 10 4.273 2.600 0.080 - 1TET O2 11 4.369 2.552 -0.003 - 1TET C10 12 4.353 2.602 -0.137 - 1TET C11 13 4.195 2.505 0.150 - 1TET C12 14 4.107 2.546 0.243 - 1TET C13 15 4.140 2.928 0.194 - 1TET C14 16 4.246 3.021 0.201 - 1TET C15 17 4.219 3.156 0.194 - 1TET C16 18 4.090 3.196 0.169 - 1TET C17 19 3.985 3.103 0.152 - 1TET C18 20 4.010 2.971 0.168 - 1TET C19 21 3.838 3.142 0.125 - 1TET N1 22 3.824 3.214 0.007 - 1TET C20 23 3.772 3.218 0.240 - 1TET C21 24 3.888 2.667 0.406 - 1TET C22 25 3.820 2.688 0.524 - 1TET H1 26 4.017 2.924 0.661 - 1TET H2 27 4.155 2.862 0.458 - 1TET H3 28 4.311 2.811 0.049 - 1TET H4 29 4.251 2.582 -0.170 - 1TET H5 30 4.423 2.557 -0.209 - 1TET H6 31 4.366 2.710 -0.145 - 1TET H7 32 4.209 2.400 0.126 - 1TET H8 33 4.049 2.474 0.301 - 1TET H9 34 4.347 2.983 0.220 - 1TET H10 35 4.297 3.230 0.206 - 1TET H11 36 4.063 3.302 0.169 - 1TET H12 37 3.925 2.904 0.165 - 1TET H13 38 3.782 3.049 0.118 - 1TET H14 39 3.831 3.316 0.007 - 1TET H15 40 3.825 3.314 0.250 - 1TET H16 41 3.775 3.168 0.337 - 1TET H17 42 3.668 3.241 0.211 - 1TET H18 43 3.841 2.604 0.331 - 1TET H19 44 3.734 2.625 0.540 - 2TET C23 45 3.779 3.156 -0.113 - 2TET O3 46 3.749 3.037 -0.115 - 2TET C24 47 3.748 3.239 -0.233 - 2TET C25 48 3.797 3.365 -0.243 - 2TET C26 49 3.764 3.442 -0.353 - 2TET C27 50 3.669 3.399 -0.445 - 2TET C28 51 3.630 3.491 -0.560 - 2TET C29 52 3.725 3.567 -0.636 - 2TET C30 53 3.678 3.663 -0.723 - 2TET C31 54 3.544 3.686 -0.743 - 2TET O4 55 3.510 3.781 -0.829 - 2TET C32 56 3.406 3.748 -0.920 - 2TET C33 57 3.450 3.607 -0.679 - 2TET C34 58 3.496 3.507 -0.592 - 2TET C35 59 3.875 3.541 -0.626 - 2TET C36 60 3.937 3.410 -0.600 - 2TET C37 61 4.077 3.405 -0.598 - 2TET C38 62 4.154 3.520 -0.620 - 2TET C39 63 4.097 3.648 -0.641 - 2TET C40 64 3.955 3.656 -0.646 - 2TET C41 65 4.190 3.765 -0.654 - 2TET N2 66 4.208 3.825 -0.526 - 2TET C42 67 4.139 3.863 -0.762 - 2TET C43 68 3.608 3.272 -0.425 - 2TET C44 69 3.654 3.190 -0.320 - 2TET H20 70 3.869 3.397 -0.168 - 2TET H21 71 3.813 3.538 -0.367 - 2TET H22 72 3.741 3.726 -0.784 - 2TET H23 73 3.312 3.763 -0.866 - 2TET H24 74 3.411 3.643 -0.953 - 2TET H25 75 3.396 3.808 -1.010 - 2TET H26 76 3.343 3.608 -0.701 - 2TET H27 77 3.418 3.455 -0.539 - 2TET H28 78 3.874 3.324 -0.584 - 2TET H29 79 4.133 3.312 -0.603 - 2TET H30 80 4.260 3.505 -0.637 - 2TET H31 81 3.906 3.753 -0.642 - 2TET H32 82 4.289 3.734 -0.688 - 2TET H33 83 4.166 3.771 -0.450 - 2TET H34 84 4.213 3.939 -0.789 - 2TET H35 85 4.044 3.911 -0.734 - 2TET H36 86 4.118 3.806 -0.854 - 2TET H37 87 3.533 3.231 -0.493 - 2TET H38 88 3.604 3.094 -0.312 - 3TET C45 89 4.322 3.899 -0.485 - 3TET O5 90 4.411 3.917 -0.566 - 3TET C46 91 4.330 3.953 -0.346 - 3TET C47 92 4.450 3.988 -0.294 - 3TET C48 93 4.462 4.035 -0.163 - 3TET C49 94 4.348 4.032 -0.085 - 3TET C50 95 4.354 4.090 0.048 - 3TET C51 96 4.335 4.015 0.165 - 3TET C52 97 4.342 4.076 0.288 - 3TET C53 98 4.359 4.217 0.301 - 3TET O6 99 4.359 4.266 0.429 - 3TET C54 100 4.407 4.399 0.446 - 3TET C55 101 4.374 4.287 0.185 - 3TET C56 102 4.372 4.225 0.055 - 3TET C57 103 4.315 3.874 0.167 - 3TET C58 104 4.414 3.786 0.121 - 3TET C59 105 4.393 3.644 0.121 - 3TET C60 106 4.268 3.594 0.152 - 3TET C61 107 4.162 3.681 0.198 - 3TET C62 108 4.187 3.820 0.203 - 3TET C63 109 4.028 3.626 0.250 - 3TET N3 110 3.928 3.686 0.167 - 3TET C64 111 4.009 3.662 0.396 - 3TET C65 112 4.222 3.993 -0.132 - 3TET C66 113 4.212 3.958 -0.266 - 3TET H39 114 4.539 3.965 -0.350 - 3TET H40 115 4.561 4.065 -0.133 - 3TET H41 116 4.324 4.028 0.384 - 3TET H42 117 4.332 4.476 0.422 - 3TET H43 118 4.499 4.409 0.387 - 3TET H44 119 4.442 4.420 0.547 - 3TET H45 120 4.386 4.396 0.183 - 3TET H46 121 4.374 4.292 -0.030 - 3TET H47 122 4.506 3.831 0.088 - 3TET H48 123 4.467 3.579 0.076 - 3TET H49 124 4.254 3.486 0.156 - 3TET H50 125 4.117 3.893 0.242 - 3TET H51 126 4.026 3.516 0.244 - 3TET H52 127 3.892 3.780 0.186 - 3TET H53 128 3.920 3.612 0.434 - 3TET H54 129 4.000 3.770 0.406 - 3TET H55 130 4.097 3.627 0.451 - 3TET H56 131 4.140 4.002 -0.062 - 3TET H57 132 4.114 3.940 -0.308 - 4TET C67 133 3.860 3.615 0.070 - 4TET O7 134 3.871 3.496 0.063 - 4TET C68 135 3.768 3.691 -0.017 - 4TET C69 136 3.655 3.632 -0.080 - 4TET C70 137 3.567 3.707 -0.148 - 4TET C71 138 3.586 3.850 -0.160 - 4TET C72 139 3.491 3.931 -0.255 - 4TET C73 140 3.418 4.051 -0.227 - 4TET C74 141 3.327 4.096 -0.325 - 4TET C75 142 3.311 4.036 -0.448 - 4TET O8 143 3.224 4.095 -0.534 - 4TET C76 144 3.164 4.019 -0.635 - 4TET C77 145 3.386 3.923 -0.480 - 4TET C78 146 3.479 3.879 -0.380 - 4TET C79 147 3.436 4.135 -0.103 - 4TET C80 148 3.454 4.271 -0.115 - 4TET C81 149 3.482 4.358 -0.011 - 4TET C82 150 3.496 4.300 0.118 - 4TET C83 151 3.490 4.162 0.135 - 4TET C84 152 3.457 4.081 0.026 - 4TET C85 153 3.513 4.105 0.273 - 4TET N4 154 3.621 4.014 0.274 - 4TET C86 155 3.393 4.029 0.313 - 4TET C87 156 3.694 3.912 -0.099 - 4TET C88 157 3.786 3.833 -0.033 - 4TET H58 158 3.645 3.526 -0.055 - 4TET H59 159 3.481 3.658 -0.193 - 4TET H60 160 3.264 4.184 -0.309 - 4TET H61 161 3.105 3.939 -0.591 - 4TET H62 162 3.239 3.993 -0.710 - 4TET H63 163 3.092 4.073 -0.697 - 4TET H64 164 3.374 3.871 -0.575 - 4TET H65 165 3.534 3.789 -0.402 - 4TET H66 166 3.461 4.325 -0.210 - 4TET H67 167 3.508 4.461 -0.032 - 4TET H68 168 3.542 4.363 0.193 - 4TET H69 169 3.464 3.973 0.036 - 4TET H70 170 3.543 4.184 0.343 - 4TET H71 171 3.612 3.930 0.218 - 4TET H72 172 3.310 4.100 0.316 - 4TET H73 173 3.401 3.989 0.415 - 4TET H74 174 3.369 3.941 0.252 - 4TET H75 175 3.721 4.014 -0.126 - 4TET H76 176 3.866 3.887 0.015 - 5CAP C89 177 3.592 2.738 0.870 - 5CAP O9 178 3.679 2.719 0.752 - 5CAP H77 179 3.513 2.662 0.878 - 5CAP H78 180 3.541 2.835 0.866 - 5CAP H79 181 3.658 2.742 0.957 - 6CAP C90 182 3.899 4.301 0.514 - 6CAP C91 183 3.911 4.195 0.407 - 6CAP C92 184 4.008 4.081 0.466 - 6CAP C93 185 3.972 4.252 0.275 - 6CAP O10 186 3.778 4.149 0.383 - 6CAP C94 187 3.748 4.038 0.313 - 6CAP O11 188 3.827 3.957 0.265 - 6CAP H80 189 3.999 4.316 0.555 - 6CAP H81 190 3.834 4.265 0.594 - 6CAP H82 191 3.868 4.400 0.477 - 6CAP H83 192 3.969 4.053 0.564 - 6CAP H84 193 4.108 4.124 0.479 - 6CAP H85 194 4.015 4.000 0.394 - 6CAP H86 195 3.906 4.328 0.236 - 6CAP H87 196 4.064 4.300 0.308 - 6CAP H88 197 4.002 4.175 0.202 - 4.31184 4.31184 4.31184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 157600.0 - 197 - 1TET C1 1 3.948 2.980 0.673 - 1TET O1 2 4.016 3.079 0.704 - 1TET C2 3 3.996 2.906 0.555 - 1TET C3 4 4.116 2.940 0.489 - 1TET C4 5 4.164 2.868 0.379 - 1TET C5 6 4.095 2.750 0.337 - 1TET C6 7 4.137 2.664 0.227 - 1TET C7 8 4.159 2.713 0.090 - 1TET C8 9 4.207 2.625 -0.009 - 1TET C9 10 4.221 2.490 0.015 - 1TET O2 11 4.256 2.418 -0.097 - 1TET C10 12 4.287 2.281 -0.071 - 1TET C11 13 4.187 2.442 0.143 - 1TET C12 14 4.148 2.526 0.246 - 1TET C13 15 4.146 2.858 0.056 - 1TET C14 16 4.230 2.926 -0.036 - 1TET C15 17 4.222 3.059 -0.064 - 1TET C16 18 4.111 3.126 -0.008 - 1TET C17 19 4.011 3.067 0.069 - 1TET C18 20 4.038 2.937 0.105 - 1TET C19 21 3.890 3.139 0.126 - 1TET N1 22 3.837 3.220 0.019 - 1TET C20 23 3.942 3.220 0.246 - 1TET C21 24 3.975 2.719 0.399 - 1TET C22 25 3.926 2.789 0.508 - 1TET H1 26 4.166 3.034 0.519 - 1TET H2 27 4.250 2.899 0.321 - 1TET H3 28 4.232 2.664 -0.107 - 1TET H4 29 4.357 2.267 0.012 - 1TET H5 30 4.321 2.229 -0.161 - 1TET H6 31 4.203 2.219 -0.041 - 1TET H7 32 4.192 2.338 0.172 - 1TET H8 33 4.127 2.485 0.344 - 1TET H9 34 4.307 2.862 -0.079 - 1TET H10 35 4.294 3.106 -0.131 - 1TET H11 36 4.110 3.232 -0.033 - 1TET H12 37 3.961 2.896 0.170 - 1TET H13 38 3.819 3.065 0.165 - 1TET H14 39 3.856 3.320 0.025 - 1TET H15 40 4.000 3.300 0.199 - 1TET H16 41 3.998 3.161 0.319 - 1TET H17 42 3.856 3.262 0.298 - 1TET H18 43 3.920 2.631 0.368 - 1TET H19 44 3.831 2.765 0.554 - 2TET C23 45 3.750 3.173 -0.080 - 2TET O3 46 3.705 3.060 -0.079 - 2TET C24 47 3.710 3.259 -0.195 - 2TET C25 48 3.774 3.383 -0.221 - 2TET C26 49 3.735 3.468 -0.329 - 2TET C27 50 3.630 3.421 -0.415 - 2TET C28 51 3.600 3.508 -0.536 - 2TET C29 52 3.700 3.557 -0.625 - 2TET C30 53 3.652 3.625 -0.740 - 2TET C31 54 3.515 3.652 -0.759 - 2TET O4 55 3.462 3.724 -0.865 - 2TET C32 56 3.538 3.769 -0.974 - 2TET C33 57 3.422 3.603 -0.667 - 2TET C34 58 3.462 3.528 -0.553 - 2TET C35 59 3.841 3.527 -0.617 - 2TET C36 60 3.895 3.392 -0.601 - 2TET C37 61 4.029 3.377 -0.585 - 2TET C38 62 4.114 3.482 -0.589 - 2TET C39 63 4.071 3.616 -0.604 - 2TET C40 64 3.932 3.638 -0.617 - 2TET C41 65 4.180 3.735 -0.608 - 2TET N2 66 4.178 3.799 -0.474 - 2TET C42 67 4.149 3.830 -0.727 - 2TET C43 68 3.574 3.298 -0.398 - 2TET C44 69 3.611 3.221 -0.288 - 2TET H20 70 3.857 3.415 -0.159 - 2TET H21 71 3.791 3.558 -0.353 - 2TET H22 72 3.726 3.646 -0.817 - 2TET H23 73 3.471 3.796 -1.057 - 2TET H24 74 3.610 3.694 -1.006 - 2TET H25 75 3.596 3.856 -0.943 - 2TET H26 76 3.318 3.623 -0.689 - 2TET H27 77 3.384 3.492 -0.487 - 2TET H28 78 3.828 3.307 -0.602 - 2TET H29 79 4.072 3.278 -0.572 - 2TET H30 80 4.219 3.472 -0.564 - 2TET H31 81 3.900 3.741 -0.630 - 2TET H32 82 4.279 3.690 -0.621 - 2TET H33 83 4.094 3.799 -0.415 - 2TET H34 84 4.204 3.924 -0.729 - 2TET H35 85 4.042 3.852 -0.734 - 2TET H36 86 4.168 3.779 -0.822 - 2TET H37 87 3.505 3.260 -0.473 - 2TET H38 88 3.571 3.122 -0.268 - 3TET C45 89 4.285 3.865 -0.416 - 3TET O5 90 4.383 3.877 -0.485 - 3TET C46 91 4.287 3.934 -0.284 - 3TET C47 92 4.404 4.001 -0.245 - 3TET C48 93 4.419 4.065 -0.121 - 3TET C49 94 4.317 4.044 -0.028 - 3TET C50 95 4.323 4.103 0.108 - 3TET C51 96 4.287 4.034 0.227 - 3TET C52 97 4.291 4.097 0.354 - 3TET C53 98 4.323 4.232 0.364 - 3TET O6 99 4.322 4.301 0.483 - 3TET C54 100 4.431 4.261 0.566 - 3TET C55 101 4.352 4.300 0.249 - 3TET C56 102 4.357 4.242 0.127 - 3TET C57 103 4.270 3.894 0.226 - 3TET C58 104 4.367 3.804 0.180 - 3TET C59 105 4.343 3.664 0.177 - 3TET C60 106 4.215 3.623 0.216 - 3TET C61 107 4.115 3.709 0.256 - 3TET C62 108 4.147 3.841 0.269 - 3TET C63 109 3.975 3.663 0.294 - 3TET N3 110 3.882 3.718 0.191 - 3TET C64 111 3.929 3.709 0.432 - 3TET C65 112 4.201 3.975 -0.069 - 3TET C66 113 4.186 3.930 -0.198 - 3TET H39 114 4.484 4.010 -0.317 - 3TET H40 115 4.510 4.120 -0.097 - 3TET H41 116 4.272 4.038 0.443 - 3TET H42 117 4.410 4.160 0.602 - 3TET H43 118 4.439 4.326 0.653 - 3TET H44 119 4.520 4.262 0.502 - 3TET H45 120 4.375 4.406 0.257 - 3TET H46 121 4.380 4.304 0.040 - 3TET H47 122 4.464 3.843 0.151 - 3TET H48 123 4.419 3.591 0.151 - 3TET H49 124 4.201 3.516 0.219 - 3TET H50 125 4.080 3.921 0.301 - 3TET H51 126 3.980 3.553 0.294 - 3TET H52 127 3.866 3.819 0.183 - 3TET H53 128 3.824 3.687 0.454 - 3TET H54 129 3.942 3.815 0.456 - 3TET H55 130 3.999 3.656 0.497 - 3TET H56 131 4.114 3.967 -0.003 - 3TET H57 132 4.091 3.885 -0.229 - 4TET C67 133 3.836 3.639 0.087 - 4TET O7 134 3.875 3.520 0.068 - 4TET C68 135 3.752 3.709 -0.007 - 4TET C69 136 3.648 3.645 -0.069 - 4TET C70 137 3.558 3.712 -0.153 - 4TET C71 138 3.580 3.846 -0.184 - 4TET C72 139 3.489 3.917 -0.271 - 4TET C73 140 3.431 4.045 -0.257 - 4TET C74 141 3.341 4.095 -0.351 - 4TET C75 142 3.306 4.024 -0.464 - 4TET O8 143 3.216 4.083 -0.553 - 4TET C76 144 3.198 4.016 -0.681 - 4TET C77 145 3.377 3.909 -0.494 - 4TET C78 146 3.461 3.850 -0.396 - 4TET C79 147 3.454 4.132 -0.137 - 4TET C80 148 3.487 4.264 -0.159 - 4TET C81 149 3.517 4.351 -0.052 - 4TET C82 150 3.515 4.303 0.077 - 4TET C83 151 3.483 4.172 0.105 - 4TET C84 152 3.447 4.088 -0.001 - 4TET C85 153 3.474 4.124 0.246 - 4TET N4 154 3.588 4.034 0.263 - 4TET C86 155 3.347 4.049 0.280 - 4TET C87 156 3.689 3.913 -0.119 - 4TET C88 157 3.767 3.846 -0.029 - 4TET H58 158 3.630 3.538 -0.055 - 4TET H59 159 3.476 3.654 -0.195 - 4TET H60 160 3.297 4.193 -0.338 - 4TET H61 161 3.128 4.082 -0.733 - 4TET H62 162 3.150 3.919 -0.665 - 4TET H63 163 3.290 4.007 -0.741 - 4TET H64 164 3.375 3.861 -0.591 - 4TET H65 165 3.504 3.753 -0.420 - 4TET H66 166 3.488 4.311 -0.257 - 4TET H67 167 3.553 4.450 -0.076 - 4TET H68 168 3.540 4.376 0.154 - 4TET H69 169 3.414 3.985 0.016 - 4TET H70 170 3.484 4.211 0.311 - 4TET H71 171 3.586 3.939 0.224 - 4TET H72 172 3.262 4.110 0.248 - 4TET H73 173 3.351 4.025 0.387 - 4TET H74 174 3.344 3.958 0.220 - 4TET H75 175 3.695 4.021 -0.132 - 4TET H76 176 3.845 3.902 0.024 - 5CAP C89 177 3.801 3.004 0.860 - 5CAP O9 178 3.837 2.931 0.739 - 5CAP H77 179 3.771 3.105 0.834 - 5CAP H78 180 3.880 3.007 0.935 - 5CAP H79 181 3.717 2.954 0.908 - 6CAP C90 182 3.849 4.360 0.484 - 6CAP C91 183 3.864 4.222 0.413 - 6CAP C92 184 3.943 4.124 0.506 - 6CAP C93 185 3.923 4.255 0.280 - 6CAP O10 186 3.731 4.177 0.395 - 6CAP C94 187 3.708 4.062 0.326 - 6CAP O11 188 3.790 3.969 0.311 - 6CAP H80 189 3.951 4.393 0.506 - 6CAP H81 190 3.796 4.350 0.580 - 6CAP H82 191 3.798 4.435 0.422 - 6CAP H83 192 3.875 4.096 0.587 - 6CAP H84 193 4.031 4.176 0.546 - 6CAP H85 194 3.979 4.038 0.449 - 6CAP H86 195 3.852 4.316 0.225 - 6CAP H87 196 4.015 4.314 0.280 - 6CAP H88 197 3.940 4.168 0.217 - 4.31736 4.31736 4.31736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158400.0 - 197 - 1TET C1 1 4.296 3.241 0.669 - 1TET O1 2 4.197 3.298 0.708 - 1TET C2 3 4.281 3.130 0.567 - 1TET C3 4 4.153 3.106 0.514 - 1TET C4 5 4.129 2.997 0.431 - 1TET C5 6 4.234 2.911 0.392 - 1TET C6 7 4.208 2.796 0.305 - 1TET C7 8 4.133 2.798 0.185 - 1TET C8 9 4.109 2.681 0.113 - 1TET C9 10 4.158 2.562 0.159 - 1TET O2 11 4.126 2.454 0.074 - 1TET C10 12 4.114 2.326 0.135 - 1TET C11 13 4.230 2.553 0.277 - 1TET C12 14 4.257 2.668 0.346 - 1TET C13 15 4.085 2.926 0.126 - 1TET C14 16 4.179 3.012 0.074 - 1TET C15 17 4.140 3.137 0.021 - 1TET C16 18 4.003 3.165 0.006 - 1TET C17 19 3.909 3.077 0.054 - 1TET C18 20 3.952 2.959 0.121 - 1TET C19 21 3.764 3.098 0.037 - 1TET N1 22 3.740 3.191 -0.079 - 1TET C20 23 3.695 3.154 0.163 - 1TET C21 24 4.368 2.943 0.433 - 1TET C22 25 4.385 3.045 0.526 - 1TET H1 26 4.071 3.174 0.537 - 1TET H2 27 4.033 2.976 0.385 - 1TET H3 28 4.066 2.691 0.013 - 1TET H4 29 4.209 2.276 0.153 - 1TET H5 30 4.054 2.253 0.080 - 1TET H6 31 4.059 2.334 0.230 - 1TET H7 32 4.269 2.458 0.312 - 1TET H8 33 4.319 2.661 0.435 - 1TET H9 34 4.283 2.984 0.069 - 1TET H10 35 4.214 3.206 -0.018 - 1TET H11 36 3.975 3.260 -0.039 - 1TET H12 37 3.876 2.895 0.166 - 1TET H13 38 3.721 3.001 0.014 - 1TET H14 39 3.740 3.292 -0.069 - 1TET H15 40 3.594 3.191 0.144 - 1TET H16 41 3.752 3.237 0.205 - 1TET H17 42 3.696 3.071 0.233 - 1TET H18 43 4.453 2.886 0.398 - 1TET H19 44 4.481 3.066 0.574 - 2TET C23 45 3.707 3.148 -0.212 - 2TET O3 46 3.698 3.031 -0.232 - 2TET C24 47 3.682 3.245 -0.318 - 2TET C25 48 3.723 3.382 -0.307 - 2TET C26 49 3.699 3.472 -0.408 - 2TET C27 50 3.631 3.436 -0.527 - 2TET C28 51 3.601 3.527 -0.635 - 2TET C29 52 3.706 3.597 -0.706 - 2TET C30 53 3.670 3.702 -0.794 - 2TET C31 54 3.535 3.733 -0.821 - 2TET O4 55 3.509 3.828 -0.917 - 2TET C32 56 3.372 3.871 -0.940 - 2TET C33 57 3.436 3.663 -0.753 - 2TET C34 58 3.467 3.562 -0.664 - 2TET C35 59 3.848 3.564 -0.685 - 2TET C36 60 3.891 3.437 -0.689 - 2TET C37 61 4.027 3.397 -0.682 - 2TET C38 62 4.125 3.494 -0.666 - 2TET C39 63 4.086 3.627 -0.667 - 2TET C40 64 3.950 3.659 -0.665 - 2TET C41 65 4.188 3.733 -0.653 - 2TET N2 66 4.184 3.781 -0.514 - 2TET C42 67 4.164 3.843 -0.753 - 2TET C43 68 3.582 3.304 -0.532 - 2TET C44 69 3.601 3.213 -0.435 - 2TET H20 70 3.778 3.409 -0.218 - 2TET H21 71 3.737 3.573 -0.390 - 2TET H22 72 3.745 3.764 -0.842 - 2TET H23 73 3.328 3.797 -1.007 - 2TET H24 74 3.363 3.968 -0.990 - 2TET H25 75 3.311 3.886 -0.850 - 2TET H26 76 3.330 3.684 -0.757 - 2TET H27 77 3.380 3.510 -0.625 - 2TET H28 78 3.822 3.356 -0.708 - 2TET H29 79 4.063 3.295 -0.682 - 2TET H30 80 4.228 3.465 -0.651 - 2TET H31 81 3.915 3.761 -0.648 - 2TET H32 82 4.285 3.688 -0.675 - 2TET H33 83 4.096 3.821 -0.480 - 2TET H34 84 4.245 3.916 -0.744 - 2TET H35 85 4.070 3.898 -0.743 - 2TET H36 86 4.154 3.808 -0.856 - 2TET H37 87 3.509 3.276 -0.606 - 2TET H38 88 3.567 3.111 -0.437 - 3TET C45 89 4.293 3.824 -0.447 - 3TET O5 90 4.402 3.816 -0.496 - 3TET C46 91 4.284 3.878 -0.306 - 3TET C47 92 4.169 3.869 -0.220 - 3TET C48 93 4.175 3.923 -0.090 - 3TET C49 94 4.292 3.973 -0.036 - 3TET C50 95 4.294 4.020 0.101 - 3TET C51 96 4.266 3.930 0.211 - 3TET C52 97 4.273 3.984 0.341 - 3TET C53 98 4.309 4.112 0.365 - 3TET O6 99 4.304 4.166 0.492 - 3TET C54 100 4.378 4.095 0.591 - 3TET C55 101 4.342 4.200 0.262 - 3TET C56 102 4.337 4.154 0.131 - 3TET C57 103 4.222 3.789 0.198 - 3TET C58 104 4.295 3.708 0.108 - 3TET C59 105 4.254 3.576 0.091 - 3TET C60 106 4.137 3.530 0.153 - 3TET C61 107 4.062 3.617 0.239 - 3TET C62 108 4.106 3.747 0.258 - 3TET C63 109 3.925 3.564 0.275 - 3TET N3 110 3.832 3.639 0.193 - 3TET C64 111 3.885 3.569 0.427 - 3TET C65 112 4.407 3.989 -0.123 - 3TET C66 113 4.401 3.938 -0.251 - 3TET H39 114 4.077 3.829 -0.262 - 3TET H40 115 4.087 3.905 -0.031 - 3TET H41 116 4.245 3.922 0.426 - 3TET H42 117 4.389 3.986 0.578 - 3TET H43 118 4.325 4.115 0.685 - 3TET H44 119 4.479 4.136 0.601 - 3TET H45 120 4.377 4.298 0.292 - 3TET H46 121 4.380 4.212 0.050 - 3TET H47 122 4.391 3.739 0.067 - 3TET H48 123 4.316 3.511 0.031 - 3TET H49 124 4.107 3.427 0.138 - 3TET H50 125 4.058 3.818 0.323 - 3TET H51 126 3.914 3.459 0.247 - 3TET H52 127 3.821 3.736 0.222 - 3TET H53 128 3.786 3.524 0.439 - 3TET H54 129 3.883 3.676 0.447 - 3TET H55 130 3.960 3.518 0.487 - 3TET H56 131 4.495 4.035 -0.079 - 3TET H57 132 4.489 3.952 -0.313 - 4TET C67 133 3.770 3.595 0.079 - 4TET O7 134 3.780 3.473 0.051 - 4TET C68 135 3.702 3.678 -0.018 - 4TET C69 136 3.604 3.636 -0.108 - 4TET C70 137 3.552 3.724 -0.210 - 4TET C71 138 3.606 3.852 -0.220 - 4TET C72 139 3.543 3.943 -0.311 - 4TET C73 140 3.503 4.076 -0.275 - 4TET C74 141 3.451 4.156 -0.380 - 4TET C75 142 3.428 4.103 -0.508 - 4TET O8 143 3.375 4.183 -0.602 - 4TET C76 144 3.461 4.206 -0.718 - 4TET C77 145 3.459 3.971 -0.538 - 4TET C78 146 3.522 3.892 -0.442 - 4TET C79 147 3.524 4.147 -0.152 - 4TET C80 148 3.573 4.277 -0.151 - 4TET C81 149 3.586 4.345 -0.034 - 4TET C82 150 3.555 4.289 0.088 - 4TET C83 151 3.500 4.160 0.092 - 4TET C84 152 3.491 4.086 -0.027 - 4TET C85 153 3.468 4.095 0.222 - 4TET N4 154 3.540 3.978 0.247 - 4TET C86 155 3.319 4.048 0.235 - 4TET C87 156 3.704 3.895 -0.124 - 4TET C88 157 3.757 3.807 -0.035 - 4TET H58 158 3.568 3.534 -0.108 - 4TET H59 159 3.471 3.698 -0.277 - 4TET H60 160 3.412 4.256 -0.369 - 4TET H61 161 3.522 4.294 -0.699 - 4TET H62 162 3.397 4.231 -0.804 - 4TET H63 163 3.518 4.117 -0.748 - 4TET H64 164 3.434 3.928 -0.634 - 4TET H65 165 3.555 3.790 -0.461 - 4TET H66 166 3.619 4.317 -0.241 - 4TET H67 167 3.624 4.446 -0.024 - 4TET H68 168 3.571 4.350 0.176 - 4TET H69 169 3.451 3.986 -0.023 - 4TET H70 170 3.483 4.166 0.303 - 4TET H71 171 3.552 3.909 0.172 - 4TET H72 172 3.298 4.027 0.341 - 4TET H73 173 3.297 3.951 0.188 - 4TET H74 174 3.246 4.118 0.193 - 4TET H75 175 3.736 3.998 -0.135 - 4TET H76 176 3.839 3.853 0.021 - 5CAP C89 177 4.447 3.350 0.822 - 5CAP O9 178 4.423 3.272 0.704 - 5CAP H77 179 4.553 3.376 0.828 - 5CAP H78 180 4.406 3.299 0.910 - 5CAP H79 181 4.394 3.445 0.818 - 6CAP C90 182 3.682 3.882 0.636 - 6CAP C91 183 3.709 4.019 0.576 - 6CAP C92 184 3.854 4.051 0.548 - 6CAP C93 185 3.656 4.124 0.676 - 6CAP O10 186 3.631 4.049 0.456 - 6CAP C94 187 3.629 3.962 0.351 - 6CAP O11 188 3.708 3.872 0.328 - 6CAP H80 189 3.576 3.872 0.663 - 6CAP H81 190 3.734 3.862 0.730 - 6CAP H82 191 3.698 3.796 0.570 - 6CAP H83 192 3.893 3.986 0.469 - 6CAP H84 193 3.909 4.030 0.639 - 6CAP H85 194 3.873 4.152 0.510 - 6CAP H86 195 3.674 4.228 0.645 - 6CAP H87 196 3.547 4.122 0.690 - 6CAP H88 197 3.699 4.109 0.776 - 4.32719 4.32719 4.32719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 159000.0 - 197 - 1TET C1 1 4.407 3.006 0.651 - 1TET O1 2 4.519 2.969 0.684 - 1TET C2 3 4.351 2.939 0.535 - 1TET C3 4 4.418 2.846 0.461 - 1TET C4 5 4.357 2.772 0.363 - 1TET C5 6 4.225 2.795 0.326 - 1TET C6 7 4.165 2.702 0.225 - 1TET C7 8 4.081 2.750 0.119 - 1TET C8 9 4.009 2.657 0.037 - 1TET C9 10 4.027 2.522 0.046 - 1TET O2 11 3.962 2.437 -0.050 - 1TET C10 12 3.949 2.300 -0.020 - 1TET C11 13 4.107 2.475 0.157 - 1TET C12 14 4.173 2.563 0.242 - 1TET C13 15 4.049 2.893 0.100 - 1TET C14 16 4.152 2.992 0.104 - 1TET C15 17 4.124 3.127 0.089 - 1TET C16 18 3.991 3.165 0.086 - 1TET C17 19 3.883 3.075 0.095 - 1TET C18 20 3.916 2.936 0.100 - 1TET C19 21 3.740 3.120 0.100 - 1TET N1 22 3.716 3.211 -0.013 - 1TET C20 23 3.706 3.197 0.226 - 1TET C21 24 4.154 2.900 0.391 - 1TET C22 25 4.216 2.970 0.500 - 1TET H1 26 4.523 2.827 0.480 - 1TET H2 27 4.417 2.697 0.313 - 1TET H3 28 3.937 2.705 -0.030 - 1TET H4 29 4.044 2.247 -0.011 - 1TET H5 30 3.889 2.249 -0.096 - 1TET H6 31 3.891 2.285 0.073 - 1TET H7 32 4.122 2.368 0.165 - 1TET H8 33 4.226 2.527 0.329 - 1TET H9 34 4.254 2.959 0.107 - 1TET H10 35 4.205 3.200 0.089 - 1TET H11 36 3.973 3.271 0.067 - 1TET H12 37 3.837 2.862 0.099 - 1TET H13 38 3.679 3.029 0.094 - 1TET H14 39 3.743 3.309 -0.004 - 1TET H15 40 3.763 3.290 0.237 - 1TET H16 41 3.725 3.135 0.314 - 1TET H17 42 3.600 3.228 0.223 - 1TET H18 43 4.047 2.914 0.375 - 1TET H19 44 4.157 3.038 0.560 - 2TET C23 45 3.661 3.170 -0.136 - 2TET O3 46 3.627 3.048 -0.149 - 2TET C24 47 3.651 3.263 -0.253 - 2TET C25 48 3.571 3.225 -0.367 - 2TET C26 49 3.571 3.310 -0.477 - 2TET C27 50 3.647 3.426 -0.484 - 2TET C28 51 3.646 3.520 -0.600 - 2TET C29 52 3.761 3.573 -0.655 - 2TET C30 53 3.740 3.668 -0.751 - 2TET C31 54 3.616 3.706 -0.803 - 2TET O4 55 3.615 3.796 -0.903 - 2TET C32 56 3.496 3.858 -0.945 - 2TET C33 57 3.501 3.660 -0.736 - 2TET C34 58 3.518 3.567 -0.639 - 2TET C35 59 3.903 3.541 -0.609 - 2TET C36 60 3.940 3.404 -0.597 - 2TET C37 61 4.071 3.379 -0.555 - 2TET C38 62 4.169 3.478 -0.536 - 2TET C39 63 4.133 3.607 -0.564 - 2TET C40 64 3.999 3.640 -0.595 - 2TET C41 65 4.236 3.719 -0.566 - 2TET N2 66 4.250 3.775 -0.437 - 2TET C42 67 4.208 3.829 -0.675 - 2TET C43 68 3.725 3.461 -0.375 - 2TET C44 69 3.729 3.381 -0.257 - 2TET H20 70 3.507 3.137 -0.359 - 2TET H21 71 3.500 3.286 -0.557 - 2TET H22 72 3.830 3.718 -0.785 - 2TET H23 73 3.510 3.912 -1.039 - 2TET H24 74 3.466 3.935 -0.875 - 2TET H25 75 3.420 3.780 -0.953 - 2TET H26 76 3.404 3.693 -0.772 - 2TET H27 77 3.428 3.541 -0.584 - 2TET H28 78 3.873 3.319 -0.592 - 2TET H29 79 4.108 3.278 -0.539 - 2TET H30 80 4.269 3.463 -0.495 - 2TET H31 81 3.956 3.740 -0.595 - 2TET H32 82 4.328 3.669 -0.598 - 2TET H33 83 4.185 3.744 -0.364 - 2TET H34 84 4.297 3.891 -0.692 - 2TET H35 85 4.121 3.883 -0.640 - 2TET H36 86 4.178 3.777 -0.767 - 2TET H37 87 3.784 3.553 -0.379 - 2TET H38 88 3.800 3.407 -0.179 - 3TET C45 89 4.357 3.850 -0.384 - 3TET O5 90 4.458 3.861 -0.456 - 3TET C46 91 4.352 3.905 -0.246 - 3TET C47 92 4.464 3.958 -0.187 - 3TET C48 93 4.454 4.006 -0.058 - 3TET C49 94 4.336 3.987 0.015 - 3TET C50 95 4.316 4.046 0.155 - 3TET C51 96 4.258 3.968 0.258 - 3TET C52 97 4.229 4.032 0.382 - 3TET C53 98 4.253 4.169 0.398 - 3TET O6 99 4.227 4.219 0.523 - 3TET C54 100 4.220 4.363 0.547 - 3TET C55 101 4.315 4.239 0.296 - 3TET C56 102 4.345 4.176 0.172 - 3TET C57 103 4.229 3.824 0.251 - 3TET C58 104 4.326 3.727 0.214 - 3TET C59 105 4.300 3.590 0.208 - 3TET C60 106 4.168 3.550 0.241 - 3TET C61 107 4.069 3.640 0.270 - 3TET C62 108 4.100 3.778 0.281 - 3TET C63 109 3.929 3.585 0.283 - 3TET N3 110 3.854 3.665 0.184 - 3TET C64 111 3.876 3.617 0.429 - 3TET C65 112 4.226 3.925 -0.043 - 3TET C66 113 4.232 3.895 -0.176 - 3TET H39 114 4.555 3.967 -0.245 - 3TET H40 115 4.531 4.070 -0.015 - 3TET H41 116 4.178 3.976 0.459 - 3TET H42 117 4.312 4.412 0.514 - 3TET H43 118 4.207 4.378 0.654 - 3TET H44 119 4.139 4.416 0.496 - 3TET H45 120 4.339 4.346 0.302 - 3TET H46 121 4.378 4.241 0.091 - 3TET H47 122 4.428 3.758 0.194 - 3TET H48 123 4.385 3.523 0.191 - 3TET H49 124 4.144 3.444 0.240 - 3TET H50 125 4.019 3.845 0.308 - 3TET H51 126 3.937 3.476 0.268 - 3TET H52 127 3.827 3.760 0.208 - 3TET H53 128 3.906 3.718 0.459 - 3TET H54 129 3.913 3.545 0.502 - 3TET H55 130 3.767 3.611 0.435 - 3TET H56 131 4.131 3.915 0.010 - 3TET H57 132 4.148 3.852 -0.228 - 4TET C67 133 3.785 3.607 0.076 - 4TET O7 134 3.775 3.485 0.066 - 4TET C68 135 3.712 3.693 -0.016 - 4TET C69 136 3.606 3.645 -0.092 - 4TET C70 137 3.529 3.731 -0.173 - 4TET C71 138 3.562 3.864 -0.199 - 4TET C72 139 3.484 3.941 -0.293 - 4TET C73 140 3.462 4.076 -0.275 - 4TET C74 141 3.405 4.149 -0.379 - 4TET C75 142 3.359 4.090 -0.498 - 4TET O8 143 3.285 4.170 -0.581 - 4TET C76 144 3.199 4.100 -0.674 - 4TET C77 145 3.382 3.953 -0.515 - 4TET C78 146 3.445 3.877 -0.412 - 4TET C79 147 3.485 4.141 -0.143 - 4TET C80 148 3.543 4.273 -0.150 - 4TET C81 149 3.568 4.335 -0.031 - 4TET C82 150 3.522 4.279 0.091 - 4TET C83 151 3.465 4.156 0.098 - 4TET C84 152 3.450 4.085 -0.023 - 4TET C85 153 3.432 4.097 0.232 - 4TET N4 154 3.525 3.994 0.246 - 4TET C86 155 3.282 4.041 0.240 - 4TET C87 156 3.675 3.909 -0.124 - 4TET C88 157 3.744 3.831 -0.030 - 4TET H58 158 3.589 3.538 -0.083 - 4TET H59 159 3.450 3.682 -0.231 - 4TET H60 160 3.382 4.253 -0.359 - 4TET H61 161 3.113 4.163 -0.700 - 4TET H62 162 3.149 4.013 -0.633 - 4TET H63 163 3.248 4.065 -0.766 - 4TET H64 164 3.350 3.900 -0.603 - 4TET H65 165 3.456 3.772 -0.433 - 4TET H66 166 3.564 4.317 -0.247 - 4TET H67 167 3.605 4.437 -0.039 - 4TET H68 168 3.531 4.342 0.179 - 4TET H69 169 3.408 3.986 -0.027 - 4TET H70 170 3.443 4.172 0.311 - 4TET H71 171 3.521 3.907 0.192 - 4TET H72 172 3.212 4.121 0.210 - 4TET H73 173 3.270 4.014 0.345 - 4TET H74 174 3.290 3.956 0.173 - 4TET H75 175 3.708 4.013 -0.129 - 4TET H76 176 3.817 3.886 0.028 - 5CAP C89 177 4.404 3.182 0.808 - 5CAP O9 178 4.341 3.113 0.700 - 5CAP H77 179 4.359 3.282 0.808 - 5CAP H78 180 4.510 3.191 0.783 - 5CAP H79 181 4.393 3.135 0.906 - 6CAP C90 182 3.938 4.137 0.244 - 6CAP C91 183 3.841 4.153 0.360 - 6CAP C92 184 3.861 4.296 0.398 - 6CAP C93 185 3.872 4.063 0.482 - 6CAP O10 186 3.702 4.140 0.317 - 6CAP C94 187 3.655 4.020 0.281 - 6CAP O11 188 3.721 3.922 0.259 - 6CAP H80 189 3.893 4.188 0.157 - 6CAP H81 190 3.951 4.031 0.222 - 6CAP H82 191 4.037 4.178 0.261 - 6CAP H83 192 3.942 4.307 0.470 - 6CAP H84 193 3.768 4.334 0.443 - 6CAP H85 194 3.874 4.356 0.308 - 6CAP H86 195 3.866 3.956 0.461 - 6CAP H87 196 3.974 4.082 0.519 - 6CAP H88 197 3.803 4.091 0.562 - 4.32515 4.32515 4.32515 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 159600.0 - 197 - 1TET C1 1 3.762 3.009 0.656 - 1TET O1 2 3.708 2.897 0.673 - 1TET C2 3 3.863 3.024 0.549 - 1TET C3 4 3.907 2.909 0.476 - 1TET C4 5 4.008 2.915 0.379 - 1TET C5 6 4.073 3.037 0.354 - 1TET C6 7 4.174 3.047 0.247 - 1TET C7 8 4.160 2.991 0.123 - 1TET C8 9 4.269 2.993 0.031 - 1TET C9 10 4.385 3.063 0.066 - 1TET O2 11 4.487 3.059 -0.020 - 1TET C10 12 4.472 3.155 -0.124 - 1TET C11 13 4.396 3.136 0.179 - 1TET C12 14 4.297 3.117 0.276 - 1TET C13 15 4.039 2.938 0.075 - 1TET C14 16 4.021 2.811 0.015 - 1TET C15 17 3.894 2.763 -0.032 - 1TET C16 18 3.782 2.851 -0.018 - 1TET C17 19 3.797 2.972 0.048 - 1TET C18 20 3.919 3.017 0.088 - 1TET C19 21 3.675 3.065 0.061 - 1TET N1 22 3.690 3.183 -0.015 - 1TET C20 23 3.651 3.101 0.213 - 1TET C21 24 4.030 3.151 0.425 - 1TET C22 25 3.926 3.146 0.518 - 1TET H1 26 3.863 2.811 0.490 - 1TET H2 27 4.046 2.827 0.327 - 1TET H3 28 4.271 2.952 -0.070 - 1TET H4 29 4.455 3.252 -0.076 - 1TET H5 30 4.385 3.127 -0.182 - 1TET H6 31 4.558 3.157 -0.193 - 1TET H7 32 4.485 3.197 0.194 - 1TET H8 33 4.307 3.156 0.377 - 1TET H9 34 4.112 2.752 0.005 - 1TET H10 35 3.884 2.665 -0.078 - 1TET H11 36 3.683 2.816 -0.049 - 1TET H12 37 3.933 3.116 0.131 - 1TET H13 38 3.586 3.007 0.036 - 1TET H14 39 3.754 3.253 0.021 - 1TET H15 40 3.733 3.156 0.261 - 1TET H16 41 3.633 3.010 0.271 - 1TET H17 42 3.561 3.161 0.228 - 1TET H18 43 4.082 3.245 0.410 - 1TET H19 44 3.901 3.237 0.572 - 2TET C23 45 3.641 3.197 -0.146 - 2TET O3 46 3.569 3.106 -0.185 - 2TET C24 47 3.650 3.322 -0.226 - 2TET C25 48 3.755 3.414 -0.205 - 2TET C26 49 3.783 3.521 -0.291 - 2TET C27 50 3.691 3.548 -0.394 - 2TET C28 51 3.701 3.659 -0.484 - 2TET C29 52 3.812 3.693 -0.562 - 2TET C30 53 3.801 3.808 -0.652 - 2TET C31 54 3.685 3.885 -0.657 - 2TET O4 55 3.685 3.992 -0.744 - 2TET C32 56 3.592 4.103 -0.731 - 2TET C33 57 3.583 3.849 -0.572 - 2TET C34 58 3.588 3.746 -0.485 - 2TET C35 59 3.934 3.614 -0.574 - 2TET C36 60 3.935 3.469 -0.574 - 2TET C37 61 4.054 3.398 -0.591 - 2TET C38 62 4.171 3.473 -0.607 - 2TET C39 63 4.173 3.613 -0.611 - 2TET C40 64 4.056 3.681 -0.589 - 2TET C41 65 4.303 3.686 -0.640 - 2TET N2 66 4.322 3.772 -0.526 - 2TET C42 67 4.296 3.769 -0.771 - 2TET C43 68 3.584 3.459 -0.419 - 2TET C44 69 3.560 3.349 -0.330 - 2TET H20 70 3.823 3.401 -0.121 - 2TET H21 71 3.866 3.587 -0.270 - 2TET H22 72 3.885 3.829 -0.716 - 2TET H23 73 3.627 4.182 -0.798 - 2TET H24 74 3.588 4.143 -0.629 - 2TET H25 75 3.490 4.067 -0.751 - 2TET H26 76 3.489 3.901 -0.578 - 2TET H27 77 3.508 3.711 -0.420 - 2TET H28 78 3.838 3.425 -0.556 - 2TET H29 79 4.034 3.291 -0.598 - 2TET H30 80 4.265 3.420 -0.619 - 2TET H31 81 4.074 3.788 -0.588 - 2TET H32 82 4.385 3.614 -0.647 - 2TET H33 83 4.237 3.811 -0.484 - 2TET H34 84 4.392 3.819 -0.790 - 2TET H35 85 4.216 3.842 -0.768 - 2TET H36 86 4.266 3.703 -0.852 - 2TET H37 87 3.525 3.479 -0.507 - 2TET H38 88 3.483 3.276 -0.352 - 3TET C45 89 4.437 3.788 -0.455 - 3TET O5 90 4.540 3.742 -0.498 - 3TET C46 91 4.431 3.832 -0.318 - 3TET C47 92 4.316 3.816 -0.249 - 3TET C48 93 4.296 3.862 -0.114 - 3TET C49 94 4.404 3.923 -0.053 - 3TET C50 95 4.386 3.979 0.082 - 3TET C51 96 4.342 3.901 0.193 - 3TET C52 97 4.321 3.960 0.319 - 3TET C53 98 4.356 4.092 0.337 - 3TET O6 99 4.348 4.155 0.460 - 3TET C54 100 4.345 4.079 0.585 - 3TET C55 101 4.409 4.170 0.231 - 3TET C56 102 4.420 4.113 0.105 - 3TET C57 103 4.313 3.760 0.173 - 3TET C58 104 4.404 3.668 0.115 - 3TET C59 105 4.384 3.531 0.108 - 3TET C60 106 4.258 3.484 0.158 - 3TET C61 107 4.166 3.563 0.214 - 3TET C62 108 4.194 3.702 0.220 - 3TET C63 109 4.039 3.506 0.283 - 3TET N3 110 3.921 3.565 0.221 - 3TET C64 111 4.050 3.542 0.436 - 3TET C65 112 4.525 3.940 -0.118 - 3TET C66 113 4.535 3.897 -0.249 - 3TET H39 114 4.225 3.771 -0.290 - 3TET H40 115 4.201 3.842 -0.066 - 3TET H41 116 4.281 3.903 0.402 - 3TET H42 117 4.408 3.989 0.575 - 3TET H43 118 4.242 4.046 0.597 - 3TET H44 119 4.376 4.138 0.672 - 3TET H45 120 4.430 4.276 0.239 - 3TET H46 121 4.453 4.171 0.020 - 3TET H47 122 4.494 3.714 0.076 - 3TET H48 123 4.460 3.465 0.069 - 3TET H49 124 4.231 3.378 0.157 - 3TET H50 125 4.122 3.773 0.259 - 3TET H51 126 4.044 3.399 0.265 - 3TET H52 127 3.902 3.660 0.251 - 3TET H53 128 3.976 3.490 0.498 - 3TET H54 129 4.028 3.648 0.447 - 3TET H55 130 4.149 3.516 0.476 - 3TET H56 131 4.607 3.996 -0.073 - 3TET H57 132 4.632 3.918 -0.293 - 4TET C67 133 3.827 3.497 0.147 - 4TET O7 134 3.839 3.377 0.129 - 4TET C68 135 3.719 3.560 0.085 - 4TET C69 136 3.730 3.685 0.024 - 4TET C70 137 3.634 3.743 -0.055 - 4TET C71 138 3.508 3.681 -0.068 - 4TET C72 139 3.395 3.734 -0.156 - 4TET C73 140 3.354 3.870 -0.169 - 4TET C74 141 3.245 3.901 -0.256 - 4TET C75 142 3.181 3.801 -0.330 - 4TET O8 143 3.076 3.830 -0.414 - 4TET C76 144 2.955 3.753 -0.401 - 4TET C77 145 3.226 3.667 -0.322 - 4TET C78 146 3.325 3.637 -0.235 - 4TET C79 147 3.411 3.983 -0.099 - 4TET C80 148 3.450 4.094 -0.175 - 4TET C81 149 3.512 4.207 -0.113 - 4TET C82 150 3.524 4.212 0.023 - 4TET C83 151 3.489 4.099 0.099 - 4TET C84 152 3.424 3.988 0.038 - 4TET C85 153 3.534 4.086 0.245 - 4TET N4 154 3.627 3.977 0.245 - 4TET C86 155 3.418 4.072 0.339 - 4TET C87 156 3.485 3.568 0.012 - 4TET C88 157 3.593 3.496 0.069 - 4TET H58 158 3.820 3.745 0.036 - 4TET H59 159 3.640 3.836 -0.110 - 4TET H60 160 3.213 4.003 -0.268 - 4TET H61 161 2.962 3.646 -0.422 - 4TET H62 162 2.887 3.792 -0.478 - 4TET H63 163 2.919 3.764 -0.299 - 4TET H64 164 3.182 3.589 -0.384 - 4TET H65 165 3.358 3.533 -0.233 - 4TET H66 166 3.436 4.087 -0.282 - 4TET H67 167 3.556 4.284 -0.177 - 4TET H68 168 3.568 4.298 0.073 - 4TET H69 169 3.383 3.904 0.092 - 4TET H70 170 3.579 4.181 0.274 - 4TET H71 171 3.589 3.885 0.265 - 4TET H72 172 3.454 4.050 0.440 - 4TET H73 173 3.349 3.990 0.312 - 4TET H74 174 3.367 4.168 0.334 - 4TET H75 175 3.387 3.521 0.004 - 4TET H76 176 3.575 3.402 0.120 - 5CAP C89 177 3.615 3.107 0.809 - 5CAP O9 178 3.729 3.117 0.723 - 5CAP H77 179 3.586 3.202 0.855 - 5CAP H78 180 3.636 3.037 0.890 - 5CAP H79 181 3.528 3.069 0.756 - 6CAP C90 182 4.017 4.155 0.283 - 6CAP C91 183 3.938 4.148 0.156 - 6CAP C92 184 4.013 4.055 0.057 - 6CAP C93 185 3.933 4.284 0.094 - 6CAP O10 186 3.798 4.113 0.175 - 6CAP C94 187 3.763 3.997 0.233 - 6CAP O11 188 3.839 3.899 0.260 - 6CAP H80 189 4.119 4.189 0.265 - 6CAP H81 190 4.026 4.059 0.335 - 6CAP H82 191 3.960 4.229 0.342 - 6CAP H83 192 3.941 4.033 -0.023 - 6CAP H84 193 4.037 3.957 0.099 - 6CAP H85 194 4.101 4.103 0.013 - 6CAP H86 195 4.031 4.331 0.099 - 6CAP H87 196 3.901 4.279 -0.011 - 6CAP H88 197 3.859 4.348 0.143 - 4.32498 4.32498 4.32498 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160400.0 - 197 - 1TET C1 1 4.155 2.985 0.786 - 1TET O1 2 4.065 3.069 0.799 - 1TET C2 3 4.148 2.898 0.662 - 1TET C3 4 4.044 2.900 0.571 - 1TET C4 5 4.044 2.826 0.453 - 1TET C5 6 4.160 2.751 0.412 - 1TET C6 7 4.153 2.676 0.282 - 1TET C7 8 4.107 2.729 0.162 - 1TET C8 9 4.086 2.647 0.053 - 1TET C9 10 4.122 2.508 0.049 - 1TET O2 11 4.101 2.442 -0.068 - 1TET C10 12 4.099 2.301 -0.064 - 1TET C11 13 4.179 2.452 0.165 - 1TET C12 14 4.196 2.541 0.276 - 1TET C13 15 4.088 2.874 0.144 - 1TET C14 16 4.194 2.961 0.170 - 1TET C15 17 4.179 3.099 0.153 - 1TET C16 18 4.058 3.156 0.129 - 1TET C17 19 3.944 3.074 0.117 - 1TET C18 20 3.967 2.935 0.114 - 1TET C19 21 3.806 3.123 0.093 - 1TET N1 22 3.814 3.192 -0.033 - 1TET C20 23 3.750 3.210 0.210 - 1TET C21 24 4.262 2.743 0.508 - 1TET C22 25 4.255 2.821 0.625 - 1TET H1 26 3.953 2.951 0.602 - 1TET H2 27 3.953 2.831 0.395 - 1TET H3 28 4.045 2.689 -0.038 - 1TET H4 29 4.198 2.256 -0.049 - 1TET H5 30 4.059 2.272 -0.162 - 1TET H6 31 4.034 2.271 0.019 - 1TET H7 32 4.212 2.351 0.185 - 1TET H8 33 4.247 2.500 0.363 - 1TET H9 34 4.288 2.915 0.200 - 1TET H10 35 4.262 3.160 0.188 - 1TET H11 36 4.056 3.265 0.134 - 1TET H12 37 3.879 2.875 0.097 - 1TET H13 38 3.738 3.038 0.090 - 1TET H14 39 3.847 3.288 -0.017 - 1TET H15 40 3.807 3.303 0.223 - 1TET H16 41 3.752 3.152 0.303 - 1TET H17 42 3.649 3.238 0.182 - 1TET H18 43 4.347 2.680 0.486 - 1TET H19 44 4.341 2.818 0.692 - 2TET C23 45 3.712 3.175 -0.128 - 2TET O3 46 3.634 3.079 -0.120 - 2TET C24 47 3.706 3.266 -0.245 - 2TET C25 48 3.789 3.376 -0.264 - 2TET C26 49 3.770 3.460 -0.373 - 2TET C27 50 3.666 3.438 -0.467 - 2TET C28 51 3.626 3.536 -0.577 - 2TET C29 52 3.720 3.610 -0.654 - 2TET C30 53 3.677 3.697 -0.758 - 2TET C31 54 3.540 3.719 -0.786 - 2TET O4 55 3.509 3.799 -0.889 - 2TET C32 56 3.366 3.791 -0.929 - 2TET C33 57 3.446 3.648 -0.711 - 2TET C34 58 3.489 3.569 -0.594 - 2TET C35 59 3.861 3.589 -0.640 - 2TET C36 60 3.921 3.462 -0.653 - 2TET C37 61 4.064 3.448 -0.643 - 2TET C38 62 4.143 3.560 -0.636 - 2TET C39 63 4.085 3.687 -0.629 - 2TET C40 64 3.947 3.699 -0.631 - 2TET C41 65 4.180 3.812 -0.623 - 2TET N2 66 4.177 3.853 -0.481 - 2TET C42 67 4.136 3.916 -0.725 - 2TET C43 68 3.581 3.328 -0.446 - 2TET C44 69 3.598 3.247 -0.337 - 2TET H20 70 3.868 3.390 -0.189 - 2TET H21 71 3.831 3.549 -0.391 - 2TET H22 72 3.747 3.761 -0.809 - 2TET H23 73 3.345 3.856 -1.013 - 2TET H24 74 3.311 3.828 -0.843 - 2TET H25 75 3.333 3.691 -0.958 - 2TET H26 76 3.339 3.654 -0.722 - 2TET H27 77 3.413 3.515 -0.539 - 2TET H28 78 3.851 3.380 -0.664 - 2TET H29 79 4.108 3.349 -0.647 - 2TET H30 80 4.251 3.552 -0.635 - 2TET H31 81 3.904 3.798 -0.637 - 2TET H32 82 4.279 3.774 -0.648 - 2TET H33 83 4.093 3.849 -0.425 - 2TET H34 84 4.136 3.874 -0.826 - 2TET H35 85 4.207 3.998 -0.738 - 2TET H36 86 4.034 3.949 -0.704 - 2TET H37 87 3.500 3.299 -0.513 - 2TET H38 88 3.527 3.165 -0.336 - 3TET C45 89 4.272 3.939 -0.431 - 3TET O5 90 4.367 3.973 -0.502 - 3TET C46 91 4.264 3.982 -0.286 - 3TET C47 92 4.148 3.954 -0.207 - 3TET C48 93 4.154 3.979 -0.067 - 3TET C49 94 4.261 4.042 -0.006 - 3TET C50 95 4.267 4.081 0.141 - 3TET C51 96 4.243 3.979 0.239 - 3TET C52 97 4.256 4.016 0.370 - 3TET C53 98 4.302 4.141 0.411 - 3TET O6 99 4.307 4.180 0.544 - 3TET C54 100 4.257 4.310 0.573 - 3TET C55 101 4.335 4.234 0.311 - 3TET C56 102 4.304 4.208 0.181 - 3TET C57 103 4.226 3.835 0.207 - 3TET C58 104 4.324 3.766 0.140 - 3TET C59 105 4.316 3.629 0.127 - 3TET C60 106 4.203 3.558 0.173 - 3TET C61 107 4.094 3.631 0.241 - 3TET C62 108 4.110 3.769 0.260 - 3TET C63 109 3.965 3.565 0.275 - 3TET N3 110 3.869 3.634 0.190 - 3TET C64 111 3.922 3.587 0.420 - 3TET C65 112 4.365 4.083 -0.094 - 3TET C66 113 4.368 4.052 -0.230 - 3TET H39 114 4.064 3.902 -0.250 - 3TET H40 115 4.068 3.950 -0.007 - 3TET H41 116 4.246 3.943 0.449 - 3TET H42 117 4.312 4.386 0.517 - 3TET H43 118 4.266 4.327 0.681 - 3TET H44 119 4.151 4.327 0.551 - 3TET H45 120 4.373 4.330 0.342 - 3TET H46 121 4.311 4.294 0.115 - 3TET H47 122 4.411 3.817 0.102 - 3TET H48 123 4.394 3.570 0.081 - 3TET H49 124 4.197 3.451 0.160 - 3TET H50 125 4.034 3.822 0.318 - 3TET H51 126 3.973 3.459 0.253 - 3TET H52 127 3.853 3.731 0.217 - 3TET H53 128 4.010 3.585 0.485 - 3TET H54 129 3.854 3.509 0.457 - 3TET H55 130 3.869 3.682 0.420 - 3TET H56 131 4.448 4.138 -0.051 - 3TET H57 132 4.462 4.079 -0.278 - 4TET C67 133 3.809 3.587 0.078 - 4TET O7 134 3.839 3.478 0.037 - 4TET C68 135 3.731 3.681 -0.005 - 4TET C69 136 3.635 3.632 -0.088 - 4TET C70 137 3.565 3.708 -0.184 - 4TET C71 138 3.596 3.843 -0.202 - 4TET C72 139 3.527 3.931 -0.295 - 4TET C73 140 3.509 4.073 -0.280 - 4TET C74 141 3.453 4.145 -0.387 - 4TET C75 142 3.432 4.090 -0.510 - 4TET O8 143 3.387 4.178 -0.610 - 4TET C76 144 3.348 4.127 -0.739 - 4TET C77 145 3.467 3.958 -0.532 - 4TET C78 146 3.506 3.876 -0.423 - 4TET C79 147 3.516 4.149 -0.153 - 4TET C80 148 3.578 4.278 -0.141 - 4TET C81 149 3.603 4.332 -0.018 - 4TET C82 150 3.551 4.271 0.093 - 4TET C83 151 3.488 4.146 0.085 - 4TET C84 152 3.465 4.093 -0.041 - 4TET C85 153 3.456 4.064 0.213 - 4TET N4 154 3.547 3.958 0.234 - 4TET C86 155 3.323 3.994 0.193 - 4TET C87 156 3.700 3.890 -0.117 - 4TET C88 157 3.768 3.812 -0.024 - 4TET H58 158 3.605 3.528 -0.073 - 4TET H59 159 3.489 3.659 -0.243 - 4TET H60 160 3.432 4.250 -0.376 - 4TET H61 161 3.272 4.051 -0.719 - 4TET H62 162 3.431 4.082 -0.795 - 4TET H63 163 3.299 4.201 -0.803 - 4TET H64 164 3.466 3.915 -0.632 - 4TET H65 165 3.536 3.774 -0.442 - 4TET H66 166 3.613 4.327 -0.231 - 4TET H67 167 3.664 4.421 -0.007 - 4TET H68 168 3.563 4.322 0.187 - 4TET H69 169 3.424 3.993 -0.035 - 4TET H70 170 3.448 4.127 0.301 - 4TET H71 171 3.524 3.862 0.208 - 4TET H72 172 3.279 3.983 0.292 - 4TET H73 173 3.339 3.897 0.144 - 4TET H74 174 3.255 4.056 0.134 - 4TET H75 175 3.739 3.990 -0.135 - 4TET H76 176 3.850 3.855 0.034 - 5CAP C89 177 4.274 3.049 0.984 - 5CAP O9 178 4.254 2.954 0.882 - 5CAP H77 179 4.357 3.011 1.044 - 5CAP H78 180 4.180 3.053 1.041 - 5CAP H79 181 4.290 3.147 0.939 - 6CAP C90 182 3.921 4.079 0.452 - 6CAP C91 183 3.841 4.150 0.338 - 6CAP C92 184 3.921 4.143 0.205 - 6CAP C93 185 3.837 4.296 0.371 - 6CAP O10 186 3.698 4.107 0.325 - 6CAP C94 187 3.670 3.979 0.287 - 6CAP O11 188 3.744 3.883 0.297 - 6CAP H80 189 4.023 4.118 0.460 - 6CAP H81 190 3.925 3.971 0.433 - 6CAP H82 191 3.864 4.096 0.544 - 6CAP H83 192 3.869 4.196 0.125 - 6CAP H84 193 3.939 4.040 0.174 - 6CAP H85 194 4.017 4.190 0.226 - 6CAP H86 195 3.935 4.345 0.360 - 6CAP H87 196 3.756 4.341 0.314 - 6CAP H88 197 3.803 4.302 0.475 - 4.32996 4.32996 4.32996 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160600.0 - 197 - 1TET C1 1 3.633 2.659 0.384 - 1TET O1 2 3.614 2.688 0.499 - 1TET C2 3 3.770 2.687 0.327 - 1TET C3 4 3.877 2.740 0.406 - 1TET C4 5 4.001 2.759 0.347 - 1TET C5 6 4.026 2.732 0.210 - 1TET C6 7 4.160 2.759 0.149 - 1TET C7 8 4.210 2.889 0.143 - 1TET C8 9 4.344 2.900 0.098 - 1TET C9 10 4.422 2.790 0.048 - 1TET O2 11 4.546 2.819 -0.004 - 1TET C10 12 4.628 2.710 -0.058 - 1TET C11 13 4.366 2.668 0.054 - 1TET C12 14 4.239 2.651 0.104 - 1TET C13 15 4.139 3.010 0.192 - 1TET C14 16 4.201 3.096 0.287 - 1TET C15 17 4.132 3.207 0.332 - 1TET C16 18 4.001 3.231 0.303 - 1TET C17 19 3.934 3.137 0.220 - 1TET C18 20 4.006 3.036 0.163 - 1TET C19 21 3.780 3.151 0.196 - 1TET N1 22 3.770 3.253 0.095 - 1TET C20 23 3.702 3.183 0.323 - 1TET C21 24 3.923 2.675 0.136 - 1TET C22 25 3.795 2.653 0.193 - 1TET H1 26 3.862 2.775 0.508 - 1TET H2 27 4.083 2.807 0.400 - 1TET H3 28 4.386 3.000 0.093 - 1TET H4 29 4.728 2.750 -0.077 - 1TET H5 30 4.582 2.677 -0.151 - 1TET H6 31 4.638 2.629 0.016 - 1TET H7 32 4.419 2.578 0.023 - 1TET H8 33 4.204 2.548 0.100 - 1TET H9 34 4.297 3.068 0.328 - 1TET H10 35 4.172 3.267 0.412 - 1TET H11 36 3.949 3.321 0.332 - 1TET H12 37 3.951 2.968 0.100 - 1TET H13 38 3.754 3.050 0.161 - 1TET H14 39 3.811 3.344 0.111 - 1TET H15 40 3.594 3.177 0.304 - 1TET H16 41 3.725 3.283 0.362 - 1TET H17 42 3.730 3.110 0.399 - 1TET H18 43 3.935 2.642 0.034 - 1TET H19 44 3.722 2.607 0.127 - 2TET C23 45 3.671 3.250 0.003 - 2TET O3 46 3.596 3.149 0.000 - 2TET C24 47 3.669 3.346 -0.112 - 2TET C25 48 3.771 3.436 -0.143 - 2TET C26 49 3.770 3.516 -0.256 - 2TET C27 50 3.665 3.509 -0.346 - 2TET C28 51 3.659 3.583 -0.474 - 2TET C29 52 3.766 3.585 -0.562 - 2TET C30 53 3.756 3.672 -0.674 - 2TET C31 54 3.647 3.762 -0.687 - 2TET O4 55 3.656 3.855 -0.787 - 2TET C32 56 3.562 3.966 -0.781 - 2TET C33 57 3.547 3.763 -0.594 - 2TET C34 58 3.553 3.671 -0.486 - 2TET C35 59 3.890 3.505 -0.548 - 2TET C36 60 3.887 3.363 -0.522 - 2TET C37 61 4.009 3.290 -0.519 - 2TET C38 62 4.132 3.354 -0.534 - 2TET C39 63 4.141 3.494 -0.552 - 2TET C40 64 4.015 3.571 -0.568 - 2TET C41 65 4.279 3.559 -0.563 - 2TET N2 66 4.300 3.660 -0.457 - 2TET C42 67 4.286 3.643 -0.691 - 2TET C43 68 3.560 3.427 -0.316 - 2TET C44 69 3.565 3.345 -0.209 - 2TET H20 70 3.845 3.454 -0.064 - 2TET H21 71 3.850 3.586 -0.274 - 2TET H22 72 3.834 3.678 -0.748 - 2TET H23 73 3.603 4.049 -0.840 - 2TET H24 74 3.564 4.014 -0.683 - 2TET H25 75 3.460 3.935 -0.810 - 2TET H26 76 3.465 3.834 -0.592 - 2TET H27 77 3.475 3.667 -0.411 - 2TET H28 78 3.790 3.320 -0.500 - 2TET H29 79 3.998 3.184 -0.495 - 2TET H30 80 4.224 3.296 -0.536 - 2TET H31 81 4.013 3.676 -0.592 - 2TET H32 82 4.352 3.479 -0.559 - 2TET H33 83 4.223 3.663 -0.390 - 2TET H34 84 4.248 3.591 -0.779 - 2TET H35 85 4.391 3.663 -0.717 - 2TET H36 86 4.237 3.740 -0.678 - 2TET H37 87 3.474 3.418 -0.382 - 2TET H38 88 3.470 3.296 -0.195 - 3TET C45 89 4.421 3.721 -0.414 - 3TET O5 90 4.527 3.703 -0.476 - 3TET C46 91 4.409 3.813 -0.298 - 3TET C47 92 4.525 3.885 -0.250 - 3TET C48 93 4.522 3.970 -0.141 - 3TET C49 94 4.404 3.983 -0.072 - 3TET C50 95 4.405 4.069 0.045 - 3TET C51 96 4.349 4.028 0.166 - 3TET C52 97 4.339 4.112 0.270 - 3TET C53 98 4.390 4.241 0.268 - 3TET O6 99 4.367 4.316 0.378 - 3TET C54 100 4.386 4.457 0.373 - 3TET C55 101 4.456 4.283 0.150 - 3TET C56 102 4.468 4.198 0.039 - 3TET C57 103 4.317 3.888 0.190 - 3TET C58 104 4.414 3.783 0.166 - 3TET C59 105 4.390 3.654 0.198 - 3TET C60 106 4.265 3.615 0.257 - 3TET C61 107 4.168 3.719 0.281 - 3TET C62 108 4.194 3.850 0.242 - 3TET C63 109 4.029 3.676 0.331 - 3TET N3 110 3.924 3.717 0.237 - 3TET C64 111 4.019 3.716 0.479 - 3TET C65 112 4.288 3.908 -0.105 - 3TET C66 113 4.292 3.830 -0.224 - 3TET H39 114 4.621 3.869 -0.298 - 3TET H40 115 4.608 4.028 -0.109 - 3TET H41 116 4.293 4.085 0.365 - 3TET H42 117 4.490 4.487 0.384 - 3TET H43 118 4.331 4.512 0.451 - 3TET H44 119 4.349 4.499 0.279 - 3TET H45 120 4.493 4.384 0.137 - 3TET H46 121 4.518 4.234 -0.051 - 3TET H47 122 4.508 3.810 0.122 - 3TET H48 123 4.461 3.572 0.187 - 3TET H49 124 4.257 3.512 0.292 - 3TET H50 125 4.112 3.918 0.263 - 3TET H51 126 4.024 3.567 0.338 - 3TET H52 127 3.897 3.815 0.243 - 3TET H53 128 4.072 3.648 0.545 - 3TET H54 129 3.916 3.709 0.514 - 3TET H55 130 4.059 3.815 0.504 - 3TET H56 131 4.200 3.912 -0.043 - 3TET H57 132 4.196 3.783 -0.243 - 4TET C67 133 3.835 3.635 0.170 - 4TET O7 134 3.854 3.516 0.173 - 4TET C68 135 3.724 3.689 0.092 - 4TET C69 136 3.601 3.621 0.108 - 4TET C70 137 3.493 3.656 0.033 - 4TET C71 138 3.501 3.764 -0.057 - 4TET C72 139 3.381 3.801 -0.134 - 4TET C73 140 3.334 3.936 -0.159 - 4TET C74 141 3.218 3.961 -0.228 - 4TET C75 142 3.142 3.855 -0.285 - 4TET O8 143 3.011 3.877 -0.328 - 4TET C76 144 2.946 4.000 -0.299 - 4TET C77 145 3.182 3.725 -0.258 - 4TET C78 146 3.297 3.704 -0.189 - 4TET C79 147 3.402 4.051 -0.101 - 4TET C80 148 3.439 4.156 -0.188 - 4TET C81 149 3.506 4.262 -0.132 - 4TET C82 150 3.545 4.275 -0.002 - 4TET C83 151 3.505 4.172 0.083 - 4TET C84 152 3.436 4.055 0.035 - 4TET C85 153 3.543 4.178 0.234 - 4TET N4 154 3.652 4.081 0.252 - 4TET C86 155 3.426 4.146 0.331 - 4TET C87 156 3.626 3.832 -0.072 - 4TET C88 157 3.733 3.794 0.002 - 4TET H58 158 3.603 3.534 0.173 - 4TET H59 159 3.402 3.597 0.033 - 4TET H60 160 3.184 4.061 -0.252 - 4TET H61 161 2.839 3.987 -0.314 - 4TET H62 162 2.983 4.080 -0.363 - 4TET H63 163 2.970 4.031 -0.196 - 4TET H64 164 3.127 3.644 -0.306 - 4TET H65 165 3.325 3.599 -0.174 - 4TET H66 166 3.426 4.146 -0.296 - 4TET H67 167 3.535 4.344 -0.198 - 4TET H68 168 3.609 4.353 0.037 - 4TET H69 169 3.414 3.968 0.095 - 4TET H70 170 3.572 4.282 0.252 - 4TET H71 171 3.630 3.982 0.257 - 4TET H72 172 3.462 4.157 0.434 - 4TET H73 173 3.410 4.039 0.320 - 4TET H74 174 3.341 4.212 0.311 - 4TET H75 175 3.631 3.914 -0.144 - 4TET H76 176 3.831 3.842 -0.006 - 5CAP C89 177 3.422 2.545 0.360 - 5CAP O9 178 3.544 2.596 0.302 - 5CAP H77 179 3.428 2.517 0.465 - 5CAP H78 180 3.384 2.460 0.301 - 5CAP H79 181 3.346 2.623 0.361 - 6CAP C90 182 3.909 4.427 0.076 - 6CAP C91 183 3.924 4.278 0.118 - 6CAP C92 184 4.057 4.249 0.177 - 6CAP C93 185 3.908 4.191 -0.011 - 6CAP O10 186 3.817 4.245 0.207 - 6CAP C94 187 3.786 4.116 0.229 - 6CAP O11 188 3.858 4.019 0.240 - 6CAP H80 189 3.987 4.458 0.006 - 6CAP H81 190 3.931 4.488 0.164 - 6CAP H82 191 3.807 4.446 0.039 - 6CAP H83 192 4.130 4.308 0.121 - 6CAP H84 193 4.093 4.145 0.169 - 6CAP H85 194 4.057 4.285 0.281 - 6CAP H86 195 3.940 4.247 -0.101 - 6CAP H87 196 3.950 4.091 -0.002 - 6CAP H88 197 3.802 4.177 -0.035 - 4.31714 4.31714 4.31714 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160800.0 - 197 - 1TET C1 1 3.885 2.585 0.409 - 1TET O1 2 3.953 2.486 0.377 - 1TET C2 3 3.962 2.706 0.432 - 1TET C3 4 4.087 2.735 0.375 - 1TET C4 5 4.141 2.856 0.393 - 1TET C5 6 4.079 2.959 0.473 - 1TET C6 7 4.146 3.083 0.490 - 1TET C7 8 4.190 3.161 0.383 - 1TET C8 9 4.283 3.265 0.403 - 1TET C9 10 4.318 3.302 0.530 - 1TET O2 11 4.402 3.413 0.554 - 1TET C10 12 4.431 3.511 0.458 - 1TET C11 13 4.278 3.232 0.637 - 1TET C12 14 4.198 3.121 0.614 - 1TET C13 15 4.136 3.125 0.245 - 1TET C14 16 4.227 3.096 0.136 - 1TET C15 17 4.178 3.062 0.011 - 1TET C16 18 4.036 3.060 -0.016 - 1TET C17 19 3.944 3.091 0.087 - 1TET C18 20 3.997 3.123 0.215 - 1TET C19 21 3.792 3.085 0.059 - 1TET N1 22 3.760 3.168 -0.057 - 1TET C20 23 3.706 3.118 0.177 - 1TET C21 24 3.960 2.928 0.541 - 1TET C22 25 3.903 2.802 0.517 - 1TET H1 26 4.134 2.653 0.321 - 1TET H2 27 4.238 2.873 0.349 - 1TET H3 28 4.309 3.319 0.312 - 1TET H4 29 4.472 3.603 0.498 - 1TET H5 30 4.339 3.539 0.406 - 1TET H6 31 4.503 3.463 0.392 - 1TET H7 32 4.303 3.252 0.741 - 1TET H8 33 4.172 3.053 0.693 - 1TET H9 34 4.335 3.096 0.142 - 1TET H10 35 4.251 3.029 -0.062 - 1TET H11 36 4.004 3.040 -0.119 - 1TET H12 37 3.923 3.158 0.286 - 1TET H13 38 3.773 2.982 0.027 - 1TET H14 39 3.756 3.269 -0.042 - 1TET H15 40 3.726 3.053 0.263 - 1TET H16 41 3.602 3.100 0.150 - 1TET H17 42 3.717 3.219 0.217 - 1TET H18 43 3.898 3.003 0.590 - 1TET H19 44 3.811 2.773 0.567 - 2TET C23 45 3.712 3.124 -0.179 - 2TET O3 46 3.697 3.006 -0.203 - 2TET C24 47 3.666 3.221 -0.276 - 2TET C25 48 3.725 3.349 -0.278 - 2TET C26 49 3.687 3.445 -0.372 - 2TET C27 50 3.594 3.416 -0.477 - 2TET C28 51 3.554 3.519 -0.579 - 2TET C29 52 3.645 3.592 -0.661 - 2TET C30 53 3.606 3.690 -0.755 - 2TET C31 54 3.472 3.719 -0.769 - 2TET O4 55 3.440 3.815 -0.861 - 2TET C32 56 3.302 3.835 -0.911 - 2TET C33 57 3.377 3.645 -0.692 - 2TET C34 58 3.423 3.551 -0.594 - 2TET C35 59 3.790 3.562 -0.664 - 2TET C36 60 3.831 3.429 -0.694 - 2TET C37 61 3.968 3.402 -0.703 - 2TET C38 62 4.062 3.507 -0.698 - 2TET C39 63 4.020 3.633 -0.680 - 2TET C40 64 3.889 3.660 -0.650 - 2TET C41 65 4.125 3.741 -0.660 - 2TET N2 66 4.159 3.769 -0.525 - 2TET C42 67 4.089 3.866 -0.735 - 2TET C43 68 3.537 3.283 -0.475 - 2TET C44 69 3.568 3.196 -0.369 - 2TET H20 70 3.798 3.381 -0.204 - 2TET H21 71 3.719 3.549 -0.371 - 2TET H22 72 3.668 3.746 -0.824 - 2TET H23 73 3.248 3.744 -0.936 - 2TET H24 74 3.306 3.903 -0.997 - 2TET H25 75 3.242 3.890 -0.837 - 2TET H26 76 3.270 3.659 -0.686 - 2TET H27 77 3.351 3.500 -0.530 - 2TET H28 78 3.760 3.351 -0.718 - 2TET H29 79 4.002 3.301 -0.727 - 2TET H30 80 4.165 3.477 -0.714 - 2TET H31 81 3.855 3.761 -0.633 - 2TET H32 82 4.213 3.709 -0.715 - 2TET H33 83 4.099 3.722 -0.457 - 2TET H34 84 4.014 3.922 -0.678 - 2TET H35 85 4.045 3.849 -0.834 - 2TET H36 86 4.172 3.936 -0.749 - 2TET H37 87 3.467 3.248 -0.551 - 2TET H38 88 3.515 3.101 -0.357 - 3TET C45 89 4.279 3.814 -0.484 - 3TET O5 90 4.367 3.826 -0.572 - 3TET C46 91 4.304 3.857 -0.344 - 3TET C47 92 4.205 3.837 -0.241 - 3TET C48 93 4.243 3.864 -0.107 - 3TET C49 94 4.371 3.906 -0.070 - 3TET C50 95 4.401 3.929 0.071 - 3TET C51 96 4.359 3.842 0.175 - 3TET C52 97 4.377 3.871 0.312 - 3TET C53 98 4.430 4.000 0.348 - 3TET O6 99 4.432 4.049 0.475 - 3TET C54 100 4.470 3.949 0.578 - 3TET C55 101 4.468 4.082 0.244 - 3TET C56 102 4.464 4.048 0.111 - 3TET C57 103 4.304 3.702 0.147 - 3TET C58 104 4.374 3.608 0.068 - 3TET C59 105 4.317 3.488 0.037 - 3TET C60 106 4.186 3.454 0.083 - 3TET C61 107 4.115 3.544 0.166 - 3TET C62 108 4.169 3.670 0.191 - 3TET C63 109 3.978 3.505 0.221 - 3TET N3 110 3.883 3.590 0.148 - 3TET C64 111 3.962 3.529 0.372 - 3TET C65 112 4.458 3.943 -0.178 - 3TET C66 113 4.429 3.914 -0.313 - 3TET H39 114 4.113 3.792 -0.276 - 3TET H40 115 4.177 3.845 -0.024 - 3TET H41 116 4.342 3.798 0.383 - 3TET H42 117 4.386 3.880 0.585 - 3TET H43 118 4.479 4.004 0.672 - 3TET H44 119 4.567 3.908 0.547 - 3TET H45 120 4.513 4.177 0.272 - 3TET H46 121 4.492 4.116 0.031 - 3TET H47 122 4.469 3.637 0.027 - 3TET H48 123 4.365 3.416 -0.029 - 3TET H49 124 4.141 3.362 0.049 - 3TET H50 125 4.110 3.744 0.243 - 3TET H51 126 3.970 3.396 0.205 - 3TET H52 127 3.896 3.687 0.176 - 3TET H53 128 4.047 3.482 0.423 - 3TET H54 129 3.865 3.488 0.400 - 3TET H55 130 3.954 3.637 0.391 - 3TET H56 131 4.560 3.974 -0.157 - 3TET H57 132 4.501 3.936 -0.390 - 4TET C67 133 3.782 3.549 0.065 - 4TET O7 134 3.756 3.429 0.048 - 4TET C68 135 3.696 3.646 -0.015 - 4TET C69 136 3.740 3.779 -0.042 - 4TET C70 137 3.669 3.863 -0.123 - 4TET C71 138 3.540 3.826 -0.170 - 4TET C72 139 3.452 3.920 -0.243 - 4TET C73 140 3.428 4.058 -0.218 - 4TET C74 141 3.345 4.123 -0.311 - 4TET C75 142 3.297 4.071 -0.425 - 4TET O8 143 3.231 4.156 -0.513 - 4TET C76 144 3.301 4.182 -0.640 - 4TET C77 145 3.315 3.934 -0.446 - 4TET C78 146 3.389 3.864 -0.356 - 4TET C79 147 3.497 4.136 -0.111 - 4TET C80 148 3.558 4.264 -0.141 - 4TET C81 149 3.618 4.342 -0.042 - 4TET C82 150 3.626 4.290 0.085 - 4TET C83 151 3.566 4.168 0.119 - 4TET C84 152 3.503 4.090 0.018 - 4TET C85 153 3.577 4.110 0.260 - 4TET N4 154 3.656 3.989 0.270 - 4TET C86 155 3.436 4.087 0.314 - 4TET C87 156 3.496 3.701 -0.142 - 4TET C88 157 3.571 3.608 -0.068 - 4TET H58 158 3.836 3.803 0.002 - 4TET H59 159 3.704 3.962 -0.153 - 4TET H60 160 3.315 4.228 -0.297 - 4TET H61 161 3.402 4.225 -0.637 - 4TET H62 162 3.234 4.249 -0.694 - 4TET H63 163 3.313 4.087 -0.694 - 4TET H64 164 3.268 3.881 -0.530 - 4TET H65 165 3.393 3.758 -0.381 - 4TET H66 166 3.551 4.305 -0.241 - 4TET H67 167 3.659 4.439 -0.071 - 4TET H68 168 3.682 4.344 0.160 - 4TET H69 169 3.455 3.993 0.033 - 4TET H70 170 3.620 4.190 0.321 - 4TET H71 171 3.623 3.899 0.235 - 4TET H72 172 3.443 4.069 0.422 - 4TET H73 173 3.399 4.001 0.257 - 4TET H74 174 3.377 4.179 0.303 - 4TET H75 175 3.400 3.669 -0.178 - 4TET H76 176 3.532 3.507 -0.064 - 5CAP C89 177 3.674 2.465 0.390 - 5CAP O9 178 3.745 2.589 0.408 - 5CAP H77 179 3.582 2.458 0.448 - 5CAP H78 180 3.730 2.381 0.433 - 5CAP H79 181 3.648 2.457 0.284 - 6CAP C90 182 4.026 4.005 0.491 - 6CAP C91 183 3.978 4.111 0.390 - 6CAP C92 184 4.070 4.100 0.263 - 6CAP C93 185 4.009 4.249 0.455 - 6CAP O10 186 3.833 4.104 0.364 - 6CAP C94 187 3.787 3.997 0.297 - 6CAP O11 188 3.842 3.888 0.282 - 6CAP H80 189 3.971 4.016 0.585 - 6CAP H81 190 4.132 4.022 0.506 - 6CAP H82 191 4.012 3.902 0.456 - 6CAP H83 192 4.059 4.181 0.190 - 6CAP H84 193 4.034 4.008 0.213 - 6CAP H85 194 4.175 4.098 0.290 - 6CAP H86 195 3.938 4.269 0.537 - 6CAP H87 196 4.108 4.251 0.500 - 6CAP H88 197 4.006 4.324 0.376 - 4.34167 4.34167 4.34167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 161200.0 - 197 - 1TET C1 1 4.556 2.750 0.541 - 1TET O1 2 4.540 2.832 0.631 - 1TET C2 3 4.438 2.726 0.453 - 1TET C3 4 4.316 2.794 0.471 - 1TET C4 5 4.201 2.756 0.392 - 1TET C5 6 4.211 2.662 0.286 - 1TET C6 7 4.094 2.619 0.215 - 1TET C7 8 4.004 2.707 0.153 - 1TET C8 9 3.886 2.659 0.102 - 1TET C9 10 3.852 2.519 0.115 - 1TET O2 11 3.731 2.478 0.066 - 1TET C10 12 3.617 2.476 0.160 - 1TET C11 13 3.940 2.436 0.175 - 1TET C12 14 4.061 2.485 0.222 - 1TET C13 15 4.037 2.853 0.138 - 1TET C14 16 4.166 2.896 0.105 - 1TET C15 17 4.191 3.036 0.101 - 1TET C16 18 4.090 3.129 0.131 - 1TET C17 19 3.957 3.086 0.156 - 1TET C18 20 3.932 2.947 0.163 - 1TET C19 21 3.845 3.190 0.182 - 1TET N1 22 3.815 3.265 0.064 - 1TET C20 23 3.883 3.283 0.289 - 1TET C21 24 4.340 2.604 0.261 - 1TET C22 25 4.448 2.638 0.340 - 1TET H1 26 4.305 2.868 0.549 - 1TET H2 27 4.107 2.806 0.413 - 1TET H3 28 3.821 2.727 0.050 - 1TET H4 29 3.639 2.417 0.249 - 1TET H5 30 3.528 2.431 0.117 - 1TET H6 31 3.586 2.576 0.193 - 1TET H7 32 3.918 2.330 0.183 - 1TET H8 33 4.128 2.424 0.281 - 1TET H9 34 4.242 2.820 0.092 - 1TET H10 35 4.291 3.077 0.087 - 1TET H11 36 4.107 3.236 0.129 - 1TET H12 37 3.835 2.910 0.195 - 1TET H13 38 3.758 3.130 0.213 - 1TET H14 39 3.816 3.366 0.075 - 1TET H15 40 3.798 3.346 0.313 - 1TET H16 41 3.971 3.343 0.265 - 1TET H17 42 3.904 3.232 0.383 - 1TET H18 43 4.341 2.523 0.189 - 1TET H19 44 4.542 2.586 0.323 - 2TET C23 45 3.728 3.221 -0.033 - 2TET O3 46 3.684 3.102 -0.017 - 2TET C24 47 3.710 3.292 -0.165 - 2TET C25 48 3.768 3.414 -0.192 - 2TET C26 49 3.737 3.488 -0.305 - 2TET C27 50 3.654 3.424 -0.404 - 2TET C28 51 3.627 3.486 -0.537 - 2TET C29 52 3.731 3.535 -0.623 - 2TET C30 53 3.702 3.599 -0.746 - 2TET C31 54 3.567 3.615 -0.785 - 2TET O4 55 3.526 3.664 -0.908 - 2TET C32 56 3.610 3.763 -0.979 - 2TET C33 57 3.467 3.574 -0.696 - 2TET C34 58 3.495 3.512 -0.575 - 2TET C35 59 3.878 3.525 -0.591 - 2TET C36 60 3.934 3.394 -0.560 - 2TET C37 61 4.070 3.373 -0.544 - 2TET C38 62 4.154 3.483 -0.556 - 2TET C39 63 4.111 3.612 -0.584 - 2TET C40 64 3.970 3.632 -0.604 - 2TET C41 65 4.206 3.732 -0.599 - 2TET N2 66 4.198 3.796 -0.468 - 2TET C42 67 4.179 3.831 -0.707 - 2TET C43 68 3.588 3.307 -0.374 - 2TET C44 69 3.621 3.238 -0.258 - 2TET H20 70 3.846 3.450 -0.125 - 2TET H21 71 3.784 3.584 -0.324 - 2TET H22 72 3.778 3.636 -0.815 - 2TET H23 73 3.544 3.846 -1.008 - 2TET H24 74 3.663 3.720 -1.065 - 2TET H25 75 3.684 3.802 -0.908 - 2TET H26 76 3.362 3.581 -0.724 - 2TET H27 77 3.413 3.487 -0.507 - 2TET H28 78 3.866 3.311 -0.544 - 2TET H29 79 4.107 3.272 -0.529 - 2TET H30 80 4.259 3.461 -0.558 - 2TET H31 81 3.934 3.730 -0.633 - 2TET H32 82 4.309 3.694 -0.607 - 2TET H33 83 4.121 3.766 -0.407 - 2TET H34 84 4.165 3.778 -0.802 - 2TET H35 85 4.263 3.900 -0.716 - 2TET H36 86 4.088 3.889 -0.685 - 2TET H37 87 3.530 3.267 -0.457 - 2TET H38 88 3.576 3.139 -0.249 - 3TET C45 89 4.304 3.881 -0.421 - 3TET O5 90 4.404 3.898 -0.495 - 3TET C46 91 4.300 3.948 -0.296 - 3TET C47 92 4.179 3.953 -0.227 - 3TET C48 93 4.177 4.001 -0.096 - 3TET C49 94 4.292 4.055 -0.030 - 3TET C50 95 4.278 4.123 0.103 - 3TET C51 96 4.238 4.047 0.217 - 3TET C52 97 4.217 4.112 0.344 - 3TET C53 98 4.240 4.254 0.359 - 3TET O6 99 4.225 4.328 0.478 - 3TET C54 100 4.218 4.259 0.604 - 3TET C55 101 4.284 4.322 0.243 - 3TET C56 102 4.303 4.258 0.121 - 3TET C57 103 4.219 3.897 0.216 - 3TET C58 104 4.316 3.807 0.170 - 3TET C59 105 4.293 3.671 0.173 - 3TET C60 106 4.168 3.622 0.216 - 3TET C61 107 4.073 3.711 0.260 - 3TET C62 108 4.099 3.844 0.267 - 3TET C63 109 3.933 3.664 0.300 - 3TET N3 110 3.829 3.726 0.220 - 3TET C64 111 3.905 3.697 0.445 - 3TET C65 112 4.406 4.066 -0.112 - 3TET C66 113 4.412 4.011 -0.241 - 3TET H39 114 4.085 3.919 -0.269 - 3TET H40 115 4.090 3.995 -0.031 - 3TET H41 116 4.185 4.058 0.433 - 3TET H42 117 4.252 4.325 0.684 - 3TET H43 118 4.287 4.174 0.598 - 3TET H44 119 4.116 4.229 0.631 - 3TET H45 120 4.301 4.429 0.237 - 3TET H46 121 4.341 4.318 0.039 - 3TET H47 122 4.409 3.845 0.132 - 3TET H48 123 4.358 3.592 0.132 - 3TET H49 124 4.157 3.515 0.225 - 3TET H50 125 4.020 3.909 0.302 - 3TET H51 126 3.927 3.555 0.293 - 3TET H52 127 3.813 3.826 0.227 - 3TET H53 128 3.895 3.803 0.470 - 3TET H54 129 3.985 3.655 0.507 - 3TET H55 130 3.815 3.644 0.476 - 3TET H56 131 4.495 4.107 -0.066 - 3TET H57 132 4.509 4.008 -0.288 - 4TET C67 133 3.776 3.675 0.103 - 4TET O7 134 3.796 3.559 0.085 - 4TET C68 135 3.708 3.757 0.005 - 4TET C69 136 3.600 3.705 -0.054 - 4TET C70 137 3.540 3.765 -0.165 - 4TET C71 138 3.579 3.895 -0.207 - 4TET C72 139 3.524 3.960 -0.331 - 4TET C73 140 3.485 4.099 -0.332 - 4TET C74 141 3.426 4.153 -0.450 - 4TET C75 142 3.403 4.076 -0.561 - 4TET O8 143 3.361 4.146 -0.667 - 4TET C76 144 3.370 4.079 -0.792 - 4TET C77 145 3.429 3.941 -0.554 - 4TET C78 146 3.496 3.889 -0.439 - 4TET C79 147 3.501 4.186 -0.214 - 4TET C80 148 3.551 4.317 -0.223 - 4TET C81 149 3.563 4.395 -0.108 - 4TET C82 150 3.517 4.353 0.019 - 4TET C83 151 3.466 4.223 0.030 - 4TET C84 152 3.448 4.148 -0.090 - 4TET C85 153 3.417 4.173 0.165 - 4TET N4 154 3.503 4.061 0.200 - 4TET C86 155 3.272 4.130 0.159 - 4TET C87 156 3.687 3.952 -0.131 - 4TET C88 157 3.750 3.886 -0.027 - 4TET H58 158 3.569 3.605 -0.025 - 4TET H59 159 3.462 3.714 -0.220 - 4TET H60 160 3.403 4.259 -0.450 - 4TET H61 161 3.475 4.056 -0.814 - 4TET H62 162 3.337 4.147 -0.871 - 4TET H63 163 3.308 3.989 -0.795 - 4TET H64 164 3.413 3.865 -0.630 - 4TET H65 165 3.525 3.784 -0.453 - 4TET H66 166 3.592 4.351 -0.317 - 4TET H67 167 3.606 4.494 -0.111 - 4TET H68 168 3.527 4.419 0.104 - 4TET H69 169 3.403 4.049 -0.091 - 4TET H70 170 3.426 4.248 0.244 - 4TET H71 171 3.493 3.977 0.144 - 4TET H72 172 3.231 4.115 0.259 - 4TET H73 173 3.257 4.044 0.093 - 4TET H74 174 3.214 4.210 0.111 - 4TET H75 175 3.734 4.048 -0.147 - 4TET H76 176 3.837 3.925 0.026 - 5CAP C89 177 4.776 2.698 0.605 - 5CAP O9 178 4.662 2.678 0.518 - 5CAP H77 179 4.821 2.795 0.583 - 5CAP H78 180 4.848 2.618 0.587 - 5CAP H79 181 4.745 2.701 0.710 - 6CAP C90 182 3.713 4.093 0.583 - 6CAP C91 183 3.717 4.195 0.466 - 6CAP C92 184 3.865 4.197 0.400 - 6CAP C93 185 3.699 4.337 0.522 - 6CAP O10 186 3.622 4.184 0.362 - 6CAP C94 187 3.609 4.068 0.289 - 6CAP O11 188 3.679 3.967 0.299 - 6CAP H80 189 3.704 4.141 0.680 - 6CAP H81 190 3.803 4.031 0.587 - 6CAP H82 191 3.623 4.032 0.566 - 6CAP H83 192 3.899 4.100 0.362 - 6CAP H84 193 3.930 4.236 0.479 - 6CAP H85 194 3.867 4.266 0.317 - 6CAP H86 195 3.693 4.408 0.439 - 6CAP H87 196 3.614 4.333 0.590 - 6CAP H88 197 3.786 4.371 0.578 - 4.32842 4.32842 4.32842 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162000.0 - 197 - 1TET C1 1 4.056 2.585 0.687 - 1TET O1 2 3.938 2.552 0.684 - 1TET C2 3 4.103 2.681 0.584 - 1TET C3 4 4.023 2.715 0.474 - 1TET C4 5 4.072 2.799 0.370 - 1TET C5 6 4.197 2.863 0.390 - 1TET C6 7 4.244 2.950 0.279 - 1TET C7 8 4.168 3.051 0.215 - 1TET C8 9 4.220 3.123 0.100 - 1TET C9 10 4.347 3.097 0.058 - 1TET O2 11 4.389 3.174 -0.049 - 1TET C10 12 4.518 3.144 -0.110 - 1TET C11 13 4.422 3.000 0.125 - 1TET C12 14 4.375 2.928 0.231 - 1TET C13 15 4.040 3.102 0.265 - 1TET C14 16 4.042 3.185 0.378 - 1TET C15 17 3.921 3.244 0.427 - 1TET C16 18 3.804 3.238 0.356 - 1TET C17 19 3.798 3.149 0.248 - 1TET C18 20 3.916 3.082 0.203 - 1TET C19 21 3.673 3.134 0.166 - 1TET N1 22 3.691 3.197 0.038 - 1TET C20 23 3.537 3.186 0.225 - 1TET C21 24 4.274 2.832 0.502 - 1TET C22 25 4.223 2.751 0.601 - 1TET H1 26 3.931 2.659 0.456 - 1TET H2 27 4.005 2.816 0.287 - 1TET H3 28 4.161 3.201 0.053 - 1TET H4 29 4.526 3.193 -0.207 - 1TET H5 30 4.536 3.036 -0.115 - 1TET H6 31 4.597 3.188 -0.047 - 1TET H7 32 4.516 2.963 0.082 - 1TET H8 33 4.439 2.860 0.286 - 1TET H9 34 4.134 3.214 0.429 - 1TET H10 35 3.932 3.308 0.515 - 1TET H11 36 3.719 3.290 0.397 - 1TET H12 37 3.908 3.014 0.118 - 1TET H13 38 3.653 3.028 0.154 - 1TET H14 39 3.720 3.294 0.039 - 1TET H15 40 3.550 3.293 0.248 - 1TET H16 41 3.510 3.139 0.320 - 1TET H17 42 3.453 3.165 0.158 - 1TET H18 43 4.368 2.882 0.522 - 1TET H19 44 4.288 2.737 0.687 - 2TET C23 45 3.622 3.158 -0.077 - 2TET O3 46 3.554 3.055 -0.073 - 2TET C24 47 3.618 3.239 -0.199 - 2TET C25 48 3.697 3.353 -0.207 - 2TET C26 49 3.692 3.436 -0.319 - 2TET C27 50 3.597 3.418 -0.420 - 2TET C28 51 3.573 3.508 -0.533 - 2TET C29 52 3.677 3.546 -0.624 - 2TET C30 53 3.638 3.632 -0.729 - 2TET C31 54 3.506 3.674 -0.741 - 2TET O4 55 3.476 3.757 -0.845 - 2TET C32 56 3.338 3.764 -0.893 - 2TET C33 57 3.410 3.638 -0.649 - 2TET C34 58 3.444 3.558 -0.543 - 2TET C35 59 3.820 3.493 -0.614 - 2TET C36 60 3.844 3.350 -0.604 - 2TET C37 61 3.976 3.304 -0.628 - 2TET C38 62 4.084 3.391 -0.645 - 2TET C39 63 4.064 3.532 -0.651 - 2TET C40 64 3.928 3.580 -0.632 - 2TET C41 65 4.183 3.632 -0.654 - 2TET N2 66 4.190 3.690 -0.519 - 2TET C42 67 4.171 3.739 -0.758 - 2TET C43 68 3.515 3.303 -0.407 - 2TET C44 69 3.521 3.220 -0.296 - 2TET H20 70 3.763 3.373 -0.125 - 2TET H21 71 3.764 3.518 -0.321 - 2TET H22 72 3.706 3.652 -0.811 - 2TET H23 73 3.293 3.665 -0.887 - 2TET H24 74 3.336 3.807 -0.994 - 2TET H25 75 3.280 3.833 -0.830 - 2TET H26 76 3.307 3.673 -0.650 - 2TET H27 77 3.373 3.533 -0.465 - 2TET H28 78 3.762 3.281 -0.588 - 2TET H29 79 3.995 3.199 -0.611 - 2TET H30 80 4.184 3.351 -0.655 - 2TET H31 81 3.904 3.686 -0.626 - 2TET H32 82 4.270 3.570 -0.678 - 2TET H33 83 4.112 3.665 -0.460 - 2TET H34 84 4.246 3.818 -0.747 - 2TET H35 85 4.071 3.783 -0.749 - 2TET H36 86 4.190 3.689 -0.854 - 2TET H37 87 3.452 3.276 -0.490 - 2TET H38 88 3.448 3.140 -0.289 - 3TET C45 89 4.310 3.735 -0.464 - 3TET O5 90 4.410 3.728 -0.536 - 3TET C46 91 4.322 3.791 -0.331 - 3TET C47 92 4.214 3.805 -0.236 - 3TET C48 93 4.233 3.845 -0.106 - 3TET C49 94 4.366 3.872 -0.056 - 3TET C50 95 4.385 3.918 0.078 - 3TET C51 96 4.322 3.844 0.185 - 3TET C52 97 4.342 3.888 0.319 - 3TET C53 98 4.404 4.006 0.346 - 3TET O6 99 4.402 4.037 0.483 - 3TET C54 100 4.443 4.168 0.527 - 3TET C55 101 4.464 4.076 0.243 - 3TET C56 102 4.454 4.038 0.105 - 3TET C57 103 4.248 3.714 0.170 - 3TET C58 104 4.306 3.604 0.102 - 3TET C59 105 4.235 3.483 0.096 - 3TET C60 106 4.103 3.477 0.142 - 3TET C61 107 4.046 3.585 0.210 - 3TET C62 108 4.125 3.702 0.226 - 3TET C63 109 3.899 3.577 0.256 - 3TET N3 110 3.821 3.674 0.174 - 3TET C64 111 3.887 3.618 0.404 - 3TET C65 112 4.468 3.858 -0.147 - 3TET C66 113 4.445 3.825 -0.280 - 3TET H39 114 4.113 3.790 -0.269 - 3TET H40 115 4.138 3.857 -0.056 - 3TET H41 116 4.307 3.827 0.401 - 3TET H42 117 4.551 4.169 0.507 - 3TET H43 118 4.433 4.179 0.635 - 3TET H44 119 4.384 4.243 0.475 - 3TET H45 120 4.507 4.172 0.269 - 3TET H46 121 4.500 4.109 0.037 - 3TET H47 122 4.405 3.624 0.062 - 3TET H48 123 4.272 3.395 0.045 - 3TET H49 124 4.047 3.387 0.116 - 3TET H50 125 4.087 3.787 0.283 - 3TET H51 126 3.866 3.473 0.260 - 3TET H52 127 3.824 3.773 0.199 - 3TET H53 128 3.928 3.718 0.411 - 3TET H54 129 3.944 3.550 0.468 - 3TET H55 130 3.781 3.608 0.430 - 3TET H56 131 4.570 3.878 -0.117 - 3TET H57 132 4.530 3.813 -0.345 - 4TET C67 133 3.744 3.631 0.071 - 4TET O7 134 3.727 3.510 0.054 - 4TET C68 135 3.690 3.732 -0.030 - 4TET C69 136 3.577 3.694 -0.113 - 4TET C70 137 3.536 3.790 -0.202 - 4TET C71 138 3.598 3.915 -0.226 - 4TET C72 139 3.549 4.008 -0.334 - 4TET C73 140 3.528 4.149 -0.322 - 4TET C74 141 3.476 4.218 -0.432 - 4TET C75 142 3.440 4.157 -0.555 - 4TET O8 143 3.386 4.235 -0.653 - 4TET C76 144 3.318 4.171 -0.759 - 4TET C77 145 3.473 4.023 -0.566 - 4TET C78 146 3.519 3.948 -0.458 - 4TET C79 147 3.549 4.225 -0.204 - 4TET C80 148 3.642 4.323 -0.198 - 4TET C81 149 3.673 4.394 -0.085 - 4TET C82 150 3.622 4.355 0.040 - 4TET C83 151 3.530 4.245 0.043 - 4TET C84 152 3.502 4.180 -0.079 - 4TET C85 153 3.492 4.189 0.175 - 4TET N4 154 3.568 4.066 0.194 - 4TET C86 155 3.350 4.154 0.176 - 4TET C87 156 3.701 3.945 -0.144 - 4TET C88 157 3.749 3.860 -0.049 - 4TET H58 158 3.530 3.597 -0.095 - 4TET H59 159 3.455 3.759 -0.267 - 4TET H60 160 3.446 4.323 -0.426 - 4TET H61 161 3.275 4.243 -0.829 - 4TET H62 162 3.237 4.108 -0.720 - 4TET H63 163 3.386 4.109 -0.819 - 4TET H64 164 3.467 3.975 -0.662 - 4TET H65 165 3.535 3.842 -0.470 - 4TET H66 166 3.699 4.354 -0.286 - 4TET H67 167 3.749 4.469 -0.098 - 4TET H68 168 3.652 4.402 0.133 - 4TET H69 169 3.445 4.088 -0.085 - 4TET H70 170 3.510 4.266 0.251 - 4TET H71 171 3.520 3.975 0.189 - 4TET H72 172 3.318 4.115 0.274 - 4TET H73 173 3.324 4.075 0.104 - 4TET H74 174 3.291 4.239 0.140 - 4TET H75 175 3.754 4.037 -0.163 - 4TET H76 176 3.826 3.903 0.014 - 5CAP C89 177 4.094 2.451 0.880 - 5CAP O9 178 4.144 2.541 0.782 - 5CAP H77 179 4.179 2.410 0.935 - 5CAP H78 180 4.041 2.369 0.831 - 5CAP H79 181 4.019 2.492 0.949 - 6CAP C90 182 3.973 4.136 0.340 - 6CAP C91 183 3.848 4.154 0.425 - 6CAP C92 184 3.856 4.291 0.499 - 6CAP C93 185 3.845 4.048 0.540 - 6CAP O10 186 3.725 4.160 0.346 - 6CAP C94 187 3.682 4.058 0.272 - 6CAP O11 188 3.733 3.942 0.267 - 6CAP H80 189 3.983 4.222 0.272 - 6CAP H81 190 3.970 4.043 0.283 - 6CAP H82 191 4.064 4.126 0.401 - 6CAP H83 192 3.864 4.376 0.430 - 6CAP H84 193 3.946 4.307 0.559 - 6CAP H85 194 3.769 4.299 0.565 - 6CAP H86 195 3.867 3.945 0.508 - 6CAP H87 196 3.924 4.073 0.610 - 6CAP H88 197 3.753 4.050 0.602 - 4.31925 4.31925 4.31925 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162200.0 - 197 - 1TET C1 1 3.719 3.042 0.617 - 1TET O1 2 3.598 3.043 0.587 - 1TET C2 3 3.806 2.948 0.540 - 1TET C3 4 3.943 2.953 0.568 - 1TET C4 5 4.030 2.868 0.500 - 1TET C5 6 3.979 2.774 0.407 - 1TET C6 7 4.066 2.683 0.332 - 1TET C7 8 4.143 2.719 0.222 - 1TET C8 9 4.228 2.623 0.170 - 1TET C9 10 4.243 2.492 0.224 - 1TET O2 11 4.332 2.408 0.160 - 1TET C10 12 4.372 2.287 0.220 - 1TET C11 13 4.156 2.457 0.326 - 1TET C12 14 4.075 2.550 0.387 - 1TET C13 15 4.145 2.853 0.159 - 1TET C14 16 4.256 2.909 0.104 - 1TET C15 17 4.246 3.030 0.030 - 1TET C16 18 4.125 3.102 0.015 - 1TET C17 19 4.009 3.050 0.073 - 1TET C18 20 4.023 2.921 0.138 - 1TET C19 21 3.872 3.116 0.060 - 1TET N1 22 3.861 3.192 -0.067 - 1TET C20 23 3.849 3.210 0.177 - 1TET C21 24 3.839 2.768 0.384 - 1TET C22 25 3.759 2.852 0.453 - 1TET H1 26 3.986 3.016 0.645 - 1TET H2 27 4.138 2.874 0.513 - 1TET H3 28 4.289 2.651 0.084 - 1TET H4 29 4.414 2.309 0.317 - 1TET H5 30 4.447 2.237 0.158 - 1TET H6 31 4.285 2.221 0.235 - 1TET H7 32 4.146 2.357 0.365 - 1TET H8 33 4.016 2.511 0.469 - 1TET H9 34 4.353 2.863 0.117 - 1TET H10 35 4.342 3.064 -0.004 - 1TET H11 36 4.121 3.193 -0.042 - 1TET H12 37 3.923 2.886 0.165 - 1TET H13 38 3.789 3.043 0.064 - 1TET H14 39 3.898 3.288 -0.063 - 1TET H15 40 3.935 3.278 0.187 - 1TET H16 41 3.843 3.158 0.273 - 1TET H17 42 3.755 3.263 0.161 - 1TET H18 43 3.803 2.698 0.309 - 1TET H19 44 3.653 2.839 0.434 - 2TET C23 45 3.783 3.164 -0.169 - 2TET O3 46 3.727 3.059 -0.165 - 2TET C24 47 3.763 3.263 -0.282 - 2TET C25 48 3.835 3.374 -0.301 - 2TET C26 49 3.812 3.465 -0.404 - 2TET C27 50 3.700 3.446 -0.487 - 2TET C28 51 3.651 3.551 -0.580 - 2TET C29 52 3.733 3.619 -0.673 - 2TET C30 53 3.676 3.720 -0.762 - 2TET C31 54 3.531 3.733 -0.765 - 2TET O4 55 3.464 3.826 -0.842 - 2TET C32 56 3.536 3.910 -0.935 - 2TET C33 57 3.453 3.654 -0.683 - 2TET C34 58 3.512 3.571 -0.587 - 2TET C35 59 3.877 3.601 -0.681 - 2TET C36 60 3.939 3.477 -0.704 - 2TET C37 61 4.079 3.470 -0.714 - 2TET C38 62 4.159 3.580 -0.709 - 2TET C39 63 4.099 3.709 -0.692 - 2TET C40 64 3.958 3.713 -0.682 - 2TET C41 65 4.186 3.836 -0.684 - 2TET N2 66 4.191 3.894 -0.555 - 2TET C42 67 4.144 3.948 -0.780 - 2TET C43 68 3.620 3.328 -0.471 - 2TET C44 69 3.650 3.242 -0.368 - 2TET H20 70 3.916 3.403 -0.233 - 2TET H21 71 3.867 3.557 -0.411 - 2TET H22 72 3.733 3.778 -0.834 - 2TET H23 73 3.462 3.930 -1.013 - 2TET H24 74 3.619 3.859 -0.986 - 2TET H25 75 3.567 4.004 -0.889 - 2TET H26 76 3.345 3.667 -0.684 - 2TET H27 77 3.439 3.521 -0.524 - 2TET H28 78 3.875 3.391 -0.715 - 2TET H29 79 4.119 3.371 -0.730 - 2TET H30 80 4.266 3.560 -0.713 - 2TET H31 81 3.910 3.811 -0.678 - 2TET H32 82 4.287 3.806 -0.714 - 2TET H33 83 4.121 3.861 -0.490 - 2TET H34 84 4.227 4.017 -0.794 - 2TET H35 85 4.054 3.995 -0.741 - 2TET H36 86 4.134 3.901 -0.879 - 2TET H37 87 3.539 3.317 -0.543 - 2TET H38 88 3.587 3.155 -0.349 - 3TET C45 89 4.291 3.980 -0.510 - 3TET O5 90 4.375 4.032 -0.581 - 3TET C46 91 4.288 4.027 -0.368 - 3TET C47 92 4.391 4.106 -0.318 - 3TET C48 93 4.397 4.148 -0.182 - 3TET C49 94 4.309 4.088 -0.091 - 3TET C50 95 4.317 4.122 0.053 - 3TET C51 96 4.322 4.022 0.152 - 3TET C52 97 4.332 4.055 0.286 - 3TET C53 98 4.343 4.192 0.325 - 3TET O6 99 4.345 4.217 0.462 - 3TET C54 100 4.286 4.338 0.510 - 3TET C55 101 4.341 4.289 0.226 - 3TET C56 102 4.325 4.250 0.093 - 3TET C57 103 4.322 3.875 0.121 - 3TET C58 104 4.411 3.814 0.036 - 3TET C59 105 4.408 3.672 0.015 - 3TET C60 106 4.316 3.595 0.071 - 3TET C61 107 4.217 3.657 0.150 - 3TET C62 108 4.223 3.795 0.174 - 3TET C63 109 4.095 3.582 0.208 - 3TET N3 110 3.975 3.638 0.152 - 3TET C64 111 4.073 3.600 0.355 - 3TET C65 112 4.206 4.003 -0.137 - 3TET C66 113 4.196 3.976 -0.278 - 3TET H39 114 4.473 4.143 -0.379 - 3TET H40 115 4.466 4.224 -0.147 - 3TET H41 116 4.326 3.981 0.365 - 3TET H42 117 4.361 4.415 0.494 - 3TET H43 118 4.257 4.337 0.614 - 3TET H44 119 4.201 4.363 0.447 - 3TET H45 120 4.346 4.395 0.247 - 3TET H46 121 4.318 4.335 0.026 - 3TET H47 122 4.485 3.878 -0.011 - 3TET H48 123 4.480 3.624 -0.049 - 3TET H49 124 4.315 3.490 0.045 - 3TET H50 125 4.147 3.842 0.235 - 3TET H51 126 4.115 3.474 0.194 - 3TET H52 127 3.953 3.732 0.186 - 3TET H53 128 4.066 3.709 0.370 - 3TET H54 129 4.158 3.567 0.415 - 3TET H55 130 3.987 3.548 0.397 - 3TET H56 131 4.146 3.943 -0.071 - 3TET H57 132 4.111 3.914 -0.303 - 4TET C67 133 3.913 3.584 0.047 - 4TET O7 134 3.935 3.466 0.016 - 4TET C68 135 3.794 3.651 -0.008 - 4TET C69 136 3.685 3.572 -0.061 - 4TET C70 137 3.575 3.641 -0.120 - 4TET C71 138 3.582 3.782 -0.140 - 4TET C72 139 3.466 3.843 -0.210 - 4TET C73 140 3.404 3.970 -0.175 - 4TET C74 141 3.297 4.017 -0.262 - 4TET C75 142 3.263 3.946 -0.379 - 4TET O8 143 3.161 3.975 -0.467 - 4TET C76 144 3.076 4.090 -0.435 - 4TET C77 145 3.320 3.822 -0.405 - 4TET C78 146 3.419 3.772 -0.324 - 4TET C79 147 3.447 4.050 -0.069 - 4TET C80 148 3.481 4.184 -0.088 - 4TET C81 149 3.534 4.255 0.020 - 4TET C82 150 3.539 4.194 0.145 - 4TET C83 151 3.505 4.060 0.171 - 4TET C84 152 3.454 3.995 0.061 - 4TET C85 153 3.519 3.997 0.308 - 4TET N4 154 3.639 3.909 0.305 - 4TET C86 155 3.405 3.912 0.359 - 4TET C87 156 3.693 3.851 -0.089 - 4TET C88 157 3.791 3.789 -0.019 - 4TET H58 158 3.687 3.464 -0.055 - 4TET H59 159 3.494 3.583 -0.159 - 4TET H60 160 3.246 4.111 -0.244 - 4TET H61 161 2.988 4.103 -0.499 - 4TET H62 162 3.137 4.181 -0.439 - 4TET H63 163 3.033 4.083 -0.335 - 4TET H64 164 3.290 3.776 -0.499 - 4TET H65 165 3.467 3.678 -0.342 - 4TET H66 166 3.463 4.241 -0.179 - 4TET H67 167 3.558 4.360 0.012 - 4TET H68 168 3.566 4.262 0.225 - 4TET H69 169 3.413 3.895 0.075 - 4TET H70 170 3.539 4.069 0.387 - 4TET H71 171 3.632 3.822 0.254 - 4TET H72 172 3.384 3.825 0.297 - 4TET H73 173 3.319 3.978 0.349 - 4TET H74 174 3.420 3.870 0.459 - 4TET H75 175 3.685 3.957 -0.104 - 4TET H76 176 3.885 3.829 0.017 - 5CAP C89 177 3.676 3.175 0.808 - 5CAP O9 178 3.774 3.112 0.720 - 5CAP H77 179 3.711 3.225 0.898 - 5CAP H78 180 3.598 3.103 0.837 - 5CAP H79 181 3.624 3.253 0.751 - 6CAP C90 182 3.866 4.281 0.464 - 6CAP C91 183 3.900 4.150 0.397 - 6CAP C92 184 4.009 4.082 0.494 - 6CAP C93 185 3.962 4.172 0.255 - 6CAP O10 186 3.775 4.083 0.381 - 6CAP C94 187 3.767 3.954 0.333 - 6CAP O11 188 3.861 3.878 0.316 - 6CAP H80 189 3.954 4.344 0.481 - 6CAP H81 190 3.826 4.256 0.563 - 6CAP H82 191 3.795 4.343 0.407 - 6CAP H83 192 4.084 4.162 0.506 - 6CAP H84 193 4.054 3.991 0.454 - 6CAP H85 194 3.961 4.066 0.590 - 6CAP H86 195 4.035 4.253 0.253 - 6CAP H87 196 4.022 4.089 0.215 - 6CAP H88 197 3.884 4.202 0.185 - 4.34145 4.34145 4.34145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162800.0 - 197 - 1TET C1 1 4.265 2.933 0.778 - 1TET O1 2 4.188 3.024 0.820 - 1TET C2 3 4.227 2.868 0.650 - 1TET C3 4 4.111 2.900 0.580 - 1TET C4 5 4.084 2.832 0.464 - 1TET C5 6 4.169 2.732 0.410 - 1TET C6 7 4.126 2.661 0.283 - 1TET C7 8 4.075 2.733 0.173 - 1TET C8 9 4.045 2.656 0.061 - 1TET C9 10 4.054 2.515 0.057 - 1TET O2 11 4.002 2.442 -0.051 - 1TET C10 12 3.943 2.511 -0.165 - 1TET C11 13 4.108 2.454 0.165 - 1TET C12 14 4.146 2.526 0.281 - 1TET C13 15 4.065 2.872 0.154 - 1TET C14 16 4.175 2.955 0.188 - 1TET C15 17 4.153 3.095 0.185 - 1TET C16 18 4.028 3.153 0.153 - 1TET C17 19 3.917 3.066 0.122 - 1TET C18 20 3.943 2.931 0.118 - 1TET C19 21 3.778 3.127 0.105 - 1TET N1 22 3.767 3.219 -0.006 - 1TET C20 23 3.745 3.196 0.237 - 1TET C21 24 4.276 2.699 0.486 - 1TET C22 25 4.305 2.756 0.606 - 1TET H1 26 4.041 2.975 0.615 - 1TET H2 27 3.990 2.859 0.416 - 1TET H3 28 3.995 2.718 -0.013 - 1TET H4 29 3.874 2.440 -0.212 - 1TET H5 30 4.030 2.543 -0.224 - 1TET H6 31 3.872 2.586 -0.133 - 1TET H7 32 4.117 2.346 0.168 - 1TET H8 33 4.176 2.475 0.370 - 1TET H9 34 4.271 2.915 0.219 - 1TET H10 35 4.232 3.159 0.223 - 1TET H11 36 4.010 3.258 0.169 - 1TET H12 37 3.857 2.873 0.088 - 1TET H13 38 3.707 3.045 0.092 - 1TET H14 39 3.774 3.319 0.014 - 1TET H15 40 3.787 3.140 0.321 - 1TET H16 41 3.639 3.190 0.262 - 1TET H17 42 3.777 3.301 0.228 - 1TET H18 43 4.348 2.623 0.457 - 1TET H19 44 4.395 2.730 0.661 - 2TET C23 45 3.715 3.179 -0.127 - 2TET O3 46 3.694 3.063 -0.146 - 2TET C24 47 3.698 3.268 -0.245 - 2TET C25 48 3.760 3.395 -0.258 - 2TET C26 49 3.751 3.473 -0.375 - 2TET C27 50 3.673 3.434 -0.479 - 2TET C28 51 3.659 3.513 -0.602 - 2TET C29 52 3.765 3.564 -0.678 - 2TET C30 53 3.733 3.644 -0.790 - 2TET C31 54 3.599 3.678 -0.818 - 2TET O4 55 3.578 3.760 -0.932 - 2TET C32 56 3.447 3.808 -0.942 - 2TET C33 57 3.497 3.634 -0.732 - 2TET C34 58 3.528 3.547 -0.628 - 2TET C35 59 3.907 3.539 -0.648 - 2TET C36 60 3.954 3.406 -0.632 - 2TET C37 61 4.092 3.388 -0.614 - 2TET C38 62 4.179 3.493 -0.613 - 2TET C39 63 4.131 3.622 -0.634 - 2TET C40 64 3.996 3.642 -0.647 - 2TET C41 65 4.235 3.738 -0.635 - 2TET N2 66 4.216 3.815 -0.513 - 2TET C42 67 4.221 3.833 -0.760 - 2TET C43 68 3.612 3.306 -0.471 - 2TET C44 69 3.627 3.221 -0.361 - 2TET H20 70 3.824 3.434 -0.180 - 2TET H21 71 3.801 3.570 -0.381 - 2TET H22 72 3.817 3.680 -0.850 - 2TET H23 73 3.413 3.860 -0.852 - 2TET H24 74 3.373 3.729 -0.962 - 2TET H25 75 3.441 3.880 -1.024 - 2TET H26 76 3.393 3.662 -0.740 - 2TET H27 77 3.444 3.514 -0.567 - 2TET H28 78 3.879 3.328 -0.642 - 2TET H29 79 4.125 3.285 -0.598 - 2TET H30 80 4.286 3.481 -0.597 - 2TET H31 81 3.966 3.744 -0.667 - 2TET H32 82 4.334 3.693 -0.632 - 2TET H33 83 4.125 3.809 -0.464 - 2TET H34 84 4.250 3.780 -0.851 - 2TET H35 85 4.288 3.918 -0.750 - 2TET H36 86 4.117 3.867 -0.771 - 2TET H37 87 3.559 3.264 -0.557 - 2TET H38 88 3.585 3.121 -0.368 - 3TET C45 89 4.316 3.887 -0.456 - 3TET O5 90 4.425 3.888 -0.520 - 3TET C46 91 4.311 3.949 -0.319 - 3TET C47 92 4.198 3.929 -0.237 - 3TET C48 93 4.196 3.976 -0.108 - 3TET C49 94 4.302 4.054 -0.056 - 3TET C50 95 4.305 4.096 0.085 - 3TET C51 96 4.264 4.009 0.192 - 3TET C52 97 4.254 4.063 0.318 - 3TET C53 98 4.285 4.193 0.352 - 3TET O6 99 4.270 4.230 0.480 - 3TET C54 100 4.268 4.368 0.510 - 3TET C55 101 4.335 4.277 0.250 - 3TET C56 102 4.342 4.233 0.120 - 3TET C57 103 4.242 3.867 0.176 - 3TET C58 104 4.339 3.781 0.121 - 3TET C59 105 4.323 3.640 0.122 - 3TET C60 106 4.209 3.580 0.174 - 3TET C61 107 4.103 3.660 0.219 - 3TET C62 108 4.128 3.804 0.229 - 3TET C63 109 3.968 3.606 0.259 - 3TET N3 110 3.870 3.675 0.183 - 3TET C64 111 3.937 3.645 0.403 - 3TET C65 112 4.407 4.085 -0.138 - 3TET C66 113 4.416 4.030 -0.268 - 3TET H39 114 4.108 3.880 -0.272 - 3TET H40 115 4.112 3.949 -0.043 - 3TET H41 116 4.208 4.008 0.400 - 3TET H42 117 4.175 4.404 0.466 - 3TET H43 118 4.359 4.419 0.475 - 3TET H44 119 4.262 4.372 0.618 - 3TET H45 120 4.371 4.379 0.267 - 3TET H46 121 4.380 4.300 0.044 - 3TET H47 122 4.424 3.830 0.076 - 3TET H48 123 4.401 3.585 0.073 - 3TET H49 124 4.203 3.472 0.162 - 3TET H50 125 4.053 3.866 0.276 - 3TET H51 126 3.960 3.498 0.251 - 3TET H52 127 3.841 3.770 0.206 - 3TET H53 128 3.940 3.753 0.416 - 3TET H54 129 4.015 3.611 0.473 - 3TET H55 130 3.840 3.608 0.434 - 3TET H56 131 4.487 4.145 -0.098 - 3TET H57 132 4.504 4.051 -0.327 - 4TET C67 133 3.802 3.626 0.074 - 4TET O7 134 3.806 3.504 0.062 - 4TET C68 135 3.723 3.713 -0.012 - 4TET C69 136 3.618 3.656 -0.084 - 4TET C70 137 3.552 3.732 -0.179 - 4TET C71 138 3.592 3.860 -0.213 - 4TET C72 139 3.517 3.936 -0.319 - 4TET C73 140 3.478 4.075 -0.313 - 4TET C74 141 3.417 4.135 -0.430 - 4TET C75 142 3.386 4.058 -0.542 - 4TET O8 143 3.331 4.128 -0.645 - 4TET C76 144 3.202 4.072 -0.675 - 4TET C77 145 3.427 3.924 -0.546 - 4TET C78 146 3.490 3.868 -0.440 - 4TET C79 147 3.497 4.165 -0.192 - 4TET C80 148 3.551 4.293 -0.215 - 4TET C81 149 3.576 4.374 -0.102 - 4TET C82 150 3.556 4.333 0.026 - 4TET C83 151 3.510 4.202 0.047 - 4TET C84 152 3.480 4.125 -0.061 - 4TET C85 153 3.490 4.154 0.191 - 4TET N4 154 3.578 4.032 0.201 - 4TET C86 155 3.349 4.117 0.239 - 4TET C87 156 3.698 3.916 -0.139 - 4TET C88 157 3.764 3.844 -0.039 - 4TET H58 158 3.588 3.554 -0.061 - 4TET H59 159 3.469 3.686 -0.230 - 4TET H60 160 3.390 4.240 -0.440 - 4TET H61 161 3.146 4.147 -0.730 - 4TET H62 162 3.138 4.056 -0.588 - 4TET H63 163 3.201 3.976 -0.726 - 4TET H64 164 3.412 3.876 -0.643 - 4TET H65 165 3.531 3.767 -0.444 - 4TET H66 166 3.563 4.329 -0.317 - 4TET H67 167 3.603 4.477 -0.118 - 4TET H68 168 3.587 4.407 0.098 - 4TET H69 169 3.454 4.023 -0.038 - 4TET H70 170 3.529 4.236 0.252 - 4TET H71 171 3.600 3.985 0.114 - 4TET H72 172 3.280 4.199 0.221 - 4TET H73 173 3.354 4.095 0.346 - 4TET H74 174 3.299 4.039 0.181 - 4TET H75 175 3.731 4.017 -0.161 - 4TET H76 176 3.855 3.879 0.008 - 5CAP C89 177 4.410 2.965 0.952 - 5CAP O9 178 4.382 2.889 0.838 - 5CAP H77 179 4.433 3.069 0.927 - 5CAP H78 180 4.502 2.936 1.004 - 5CAP H79 181 4.331 2.949 1.025 - 6CAP C90 182 3.904 4.078 0.493 - 6CAP C91 183 3.752 4.093 0.512 - 6CAP C92 184 3.738 4.209 0.605 - 6CAP C93 185 3.694 3.973 0.585 - 6CAP O10 186 3.690 4.128 0.388 - 6CAP C94 187 3.682 4.028 0.289 - 6CAP O11 188 3.768 3.945 0.264 - 6CAP H80 189 3.936 4.155 0.422 - 6CAP H81 190 3.925 3.979 0.451 - 6CAP H82 191 3.967 4.096 0.581 - 6CAP H83 192 3.777 4.182 0.704 - 6CAP H84 193 3.633 4.236 0.623 - 6CAP H85 194 3.790 4.298 0.571 - 6CAP H86 195 3.735 3.973 0.686 - 6CAP H87 196 3.584 3.972 0.587 - 6CAP H88 197 3.724 3.881 0.532 - 4.33041 4.33041 4.33041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 165000.0 - 197 - 1TET C1 1 3.792 2.812 0.655 - 1TET O1 2 3.804 2.910 0.730 - 1TET C2 3 3.907 2.792 0.562 - 1TET C3 4 4.016 2.878 0.556 - 1TET C4 5 4.118 2.853 0.461 - 1TET C5 6 4.102 2.744 0.368 - 1TET C6 7 4.210 2.724 0.267 - 1TET C7 8 4.241 2.824 0.172 - 1TET C8 9 4.341 2.796 0.078 - 1TET C9 10 4.416 2.682 0.090 - 1TET O2 11 4.527 2.660 0.009 - 1TET C10 12 4.628 2.566 0.046 - 1TET C11 13 4.384 2.584 0.185 - 1TET C12 14 4.279 2.604 0.276 - 1TET C13 15 4.172 2.953 0.157 - 1TET C14 16 4.243 3.077 0.150 - 1TET C15 17 4.177 3.198 0.131 - 1TET C16 18 4.039 3.201 0.106 - 1TET C17 19 3.965 3.078 0.107 - 1TET C18 20 4.028 2.955 0.136 - 1TET C19 21 3.814 3.077 0.084 - 1TET N1 22 3.779 3.171 -0.027 - 1TET C20 23 3.743 3.121 0.212 - 1TET C21 24 3.992 2.660 0.380 - 1TET C22 25 3.892 2.686 0.470 - 1TET H1 26 4.025 2.965 0.619 - 1TET H2 27 4.205 2.917 0.447 - 1TET H3 28 4.355 2.863 -0.006 - 1TET H4 29 4.708 2.565 -0.030 - 1TET H5 30 4.593 2.462 0.044 - 1TET H6 31 4.681 2.588 0.139 - 1TET H7 32 4.434 2.487 0.188 - 1TET H8 33 4.244 2.528 0.345 - 1TET H9 34 4.352 3.075 0.160 - 1TET H10 35 4.224 3.296 0.130 - 1TET H11 36 3.988 3.296 0.096 - 1TET H12 37 3.972 2.861 0.142 - 1TET H13 38 3.791 2.975 0.052 - 1TET H14 39 3.830 3.259 -0.038 - 1TET H15 40 3.747 3.230 0.209 - 1TET H16 41 3.803 3.089 0.297 - 1TET H17 42 3.640 3.082 0.215 - 1TET H18 43 3.982 2.574 0.313 - 1TET H19 44 3.808 2.616 0.467 - 2TET C23 45 3.672 3.147 -0.112 - 2TET O3 46 3.608 3.042 -0.102 - 2TET C24 47 3.643 3.232 -0.228 - 2TET C25 48 3.701 3.362 -0.240 - 2TET C26 49 3.652 3.446 -0.339 - 2TET C27 50 3.565 3.408 -0.441 - 2TET C28 51 3.538 3.497 -0.558 - 2TET C29 52 3.639 3.569 -0.630 - 2TET C30 53 3.598 3.658 -0.731 - 2TET C31 54 3.465 3.684 -0.757 - 2TET O4 55 3.432 3.780 -0.854 - 2TET C32 56 3.297 3.818 -0.884 - 2TET C33 57 3.371 3.604 -0.684 - 2TET C34 58 3.404 3.513 -0.590 - 2TET C35 59 3.784 3.553 -0.612 - 2TET C36 60 3.844 3.427 -0.602 - 2TET C37 61 3.980 3.419 -0.608 - 2TET C38 62 4.067 3.529 -0.614 - 2TET C39 63 4.007 3.655 -0.617 - 2TET C40 64 3.869 3.665 -0.614 - 2TET C41 65 4.104 3.776 -0.634 - 2TET N2 66 4.141 3.831 -0.508 - 2TET C42 67 4.049 3.883 -0.728 - 2TET C43 68 3.507 3.281 -0.426 - 2TET C44 69 3.540 3.195 -0.318 - 2TET H20 70 3.768 3.384 -0.158 - 2TET H21 71 3.706 3.539 -0.351 - 2TET H22 72 3.667 3.724 -0.782 - 2TET H23 73 3.291 3.901 -0.956 - 2TET H24 74 3.242 3.856 -0.797 - 2TET H25 75 3.243 3.734 -0.929 - 2TET H26 76 3.267 3.612 -0.715 - 2TET H27 77 3.329 3.456 -0.536 - 2TET H28 78 3.792 3.334 -0.585 - 2TET H29 79 4.016 3.317 -0.595 - 2TET H30 80 4.175 3.526 -0.618 - 2TET H31 81 3.830 3.766 -0.617 - 2TET H32 82 4.194 3.741 -0.685 - 2TET H33 83 4.076 3.902 -0.473 - 2TET H34 84 4.109 3.974 -0.723 - 2TET H35 85 3.946 3.915 -0.709 - 2TET H36 86 4.054 3.844 -0.830 - 2TET H37 87 3.443 3.255 -0.510 - 2TET H38 88 3.480 3.106 -0.307 - 3TET C45 89 4.225 3.780 -0.411 - 3TET O5 90 4.301 3.692 -0.444 - 3TET C46 91 4.243 3.847 -0.282 - 3TET C47 92 4.167 3.958 -0.240 - 3TET C48 93 4.188 4.019 -0.114 - 3TET C49 94 4.275 3.970 -0.026 - 3TET C50 95 4.303 4.035 0.107 - 3TET C51 96 4.315 3.966 0.231 - 3TET C52 97 4.364 4.035 0.344 - 3TET C53 98 4.395 4.175 0.338 - 3TET O6 99 4.440 4.230 0.450 - 3TET C54 100 4.449 4.371 0.460 - 3TET C55 101 4.365 4.245 0.224 - 3TET C56 102 4.327 4.170 0.109 - 3TET C57 103 4.288 3.824 0.259 - 3TET C58 104 4.394 3.740 0.278 - 3TET C59 105 4.366 3.605 0.297 - 3TET C60 106 4.236 3.558 0.290 - 3TET C61 107 4.126 3.648 0.274 - 3TET C62 108 4.154 3.784 0.252 - 3TET C63 109 3.985 3.593 0.277 - 3TET N3 110 3.905 3.665 0.179 - 3TET C64 111 3.925 3.618 0.412 - 3TET C65 112 4.352 3.858 -0.067 - 3TET C66 113 4.335 3.796 -0.191 - 3TET H39 114 4.081 3.990 -0.298 - 3TET H40 115 4.136 4.107 -0.080 - 3TET H41 116 4.384 3.984 0.438 - 3TET H42 117 4.489 4.400 0.556 - 3TET H43 118 4.356 4.430 0.455 - 3TET H44 119 4.511 4.403 0.375 - 3TET H45 120 4.373 4.352 0.215 - 3TET H46 121 4.317 4.229 0.018 - 3TET H47 122 4.497 3.771 0.288 - 3TET H48 123 4.450 3.538 0.312 - 3TET H49 124 4.211 3.452 0.285 - 3TET H50 125 4.073 3.852 0.228 - 3TET H51 126 3.995 3.486 0.252 - 3TET H52 127 3.901 3.766 0.197 - 3TET H53 128 3.925 3.726 0.434 - 3TET H54 129 3.986 3.569 0.487 - 3TET H55 130 3.823 3.578 0.420 - 3TET H56 131 4.426 3.826 0.006 - 3TET H57 132 4.393 3.709 -0.215 - 4TET C67 133 3.814 3.610 0.088 - 4TET O7 134 3.802 3.487 0.075 - 4TET C68 135 3.737 3.699 -0.002 - 4TET C69 136 3.618 3.662 -0.069 - 4TET C70 137 3.564 3.745 -0.165 - 4TET C71 138 3.616 3.874 -0.191 - 4TET C72 139 3.552 3.964 -0.286 - 4TET C73 140 3.514 4.094 -0.255 - 4TET C74 141 3.446 4.160 -0.362 - 4TET C75 142 3.422 4.107 -0.493 - 4TET O8 143 3.360 4.188 -0.582 - 4TET C76 144 3.344 4.146 -0.710 - 4TET C77 145 3.469 3.975 -0.514 - 4TET C78 146 3.534 3.906 -0.414 - 4TET C79 147 3.531 4.165 -0.124 - 4TET C80 148 3.554 4.302 -0.125 - 4TET C81 149 3.574 4.374 -0.007 - 4TET C82 150 3.563 4.309 0.113 - 4TET C83 151 3.539 4.172 0.120 - 4TET C84 152 3.522 4.100 0.003 - 4TET C85 153 3.535 4.114 0.260 - 4TET N4 154 3.633 4.009 0.275 - 4TET C86 155 3.407 4.046 0.286 - 4TET C87 156 3.734 3.906 -0.133 - 4TET C88 157 3.793 3.822 -0.042 - 4TET H58 158 3.567 3.573 -0.033 - 4TET H59 159 3.477 3.714 -0.223 - 4TET H60 160 3.411 4.263 -0.358 - 4TET H61 161 3.285 4.053 -0.711 - 4TET H62 162 3.426 4.113 -0.776 - 4TET H63 163 3.287 4.223 -0.762 - 4TET H64 164 3.453 3.920 -0.606 - 4TET H65 165 3.566 3.804 -0.430 - 4TET H66 166 3.560 4.361 -0.216 - 4TET H67 167 3.598 4.481 -0.010 - 4TET H68 168 3.592 4.365 0.202 - 4TET H69 169 3.513 3.991 0.006 - 4TET H70 170 3.552 4.193 0.335 - 4TET H71 171 3.618 3.932 0.209 - 4TET H72 172 3.378 3.972 0.211 - 4TET H73 173 3.319 4.112 0.293 - 4TET H74 174 3.408 4.008 0.389 - 4TET H75 175 3.781 4.002 -0.156 - 4TET H76 176 3.894 3.847 -0.010 - 5CAP C89 177 3.590 2.760 0.749 - 5CAP O9 178 3.684 2.729 0.650 - 5CAP H77 179 3.545 2.860 0.736 - 5CAP H78 180 3.628 2.760 0.851 - 5CAP H79 181 3.510 2.685 0.747 - 6CAP C90 182 4.028 4.126 0.437 - 6CAP C91 183 3.943 4.196 0.335 - 6CAP C92 184 3.995 4.193 0.191 - 6CAP C93 185 3.943 4.347 0.373 - 6CAP O10 186 3.803 4.156 0.346 - 6CAP C94 187 3.767 4.037 0.295 - 6CAP O11 188 3.840 3.942 0.279 - 6CAP H80 189 4.127 4.173 0.432 - 6CAP H81 190 4.045 4.020 0.409 - 6CAP H82 191 3.983 4.128 0.535 - 6CAP H83 192 3.936 4.252 0.120 - 6CAP H84 193 4.001 4.092 0.150 - 6CAP H85 194 4.100 4.226 0.190 - 6CAP H86 195 3.873 4.399 0.306 - 6CAP H87 196 3.912 4.352 0.477 - 6CAP H88 197 4.043 4.391 0.359 - 4.32919 4.32919 4.32919 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 165200.0 - 197 - 1TET C1 1 3.716 2.849 0.614 - 1TET O1 2 3.726 2.960 0.668 - 1TET C2 3 3.828 2.807 0.527 - 1TET C3 4 3.950 2.877 0.529 - 1TET C4 5 4.062 2.841 0.458 - 1TET C5 6 4.053 2.730 0.375 - 1TET C6 7 4.172 2.695 0.285 - 1TET C7 8 4.224 2.779 0.181 - 1TET C8 9 4.328 2.726 0.094 - 1TET C9 10 4.372 2.597 0.101 - 1TET O2 11 4.465 2.557 0.006 - 1TET C10 12 4.517 2.423 0.005 - 1TET C11 13 4.314 2.514 0.200 - 1TET C12 14 4.214 2.560 0.289 - 1TET C13 15 4.181 2.920 0.159 - 1TET C14 16 4.279 3.017 0.135 - 1TET C15 17 4.240 3.154 0.120 - 1TET C16 18 4.109 3.189 0.128 - 1TET C17 19 4.005 3.096 0.148 - 1TET C18 20 4.045 2.963 0.155 - 1TET C19 21 3.860 3.134 0.159 - 1TET N1 22 3.829 3.223 0.048 - 1TET C20 23 3.833 3.193 0.295 - 1TET C21 24 3.936 2.649 0.368 - 1TET C22 25 3.825 2.691 0.444 - 1TET H1 26 3.961 2.962 0.596 - 1TET H2 27 4.157 2.893 0.456 - 1TET H3 28 4.356 2.776 0.003 - 1TET H4 29 4.438 2.352 -0.024 - 1TET H5 30 4.551 2.390 0.103 - 1TET H6 31 4.599 2.414 -0.067 - 1TET H7 32 4.346 2.410 0.206 - 1TET H8 33 4.183 2.489 0.363 - 1TET H9 34 4.384 2.993 0.141 - 1TET H10 35 4.323 3.222 0.109 - 1TET H11 36 4.077 3.292 0.127 - 1TET H12 37 3.966 2.889 0.165 - 1TET H13 38 3.796 3.046 0.148 - 1TET H14 39 3.822 3.324 0.064 - 1TET H15 40 3.898 3.275 0.326 - 1TET H16 41 3.847 3.113 0.368 - 1TET H17 42 3.727 3.221 0.303 - 1TET H18 43 3.928 2.564 0.300 - 1TET H19 44 3.733 2.637 0.430 - 2TET C23 45 3.790 3.177 -0.075 - 2TET O3 46 3.785 3.055 -0.094 - 2TET C24 47 3.735 3.261 -0.183 - 2TET C25 48 3.787 3.384 -0.199 - 2TET C26 49 3.742 3.472 -0.307 - 2TET C27 50 3.642 3.424 -0.399 - 2TET C28 51 3.590 3.508 -0.509 - 2TET C29 52 3.682 3.559 -0.605 - 2TET C30 53 3.627 3.625 -0.715 - 2TET C31 54 3.491 3.662 -0.722 - 2TET O4 55 3.451 3.742 -0.827 - 2TET C32 56 3.308 3.765 -0.837 - 2TET C33 57 3.412 3.619 -0.614 - 2TET C34 58 3.456 3.539 -0.513 - 2TET C35 59 3.834 3.529 -0.621 - 2TET C36 60 3.886 3.402 -0.595 - 2TET C37 61 4.019 3.371 -0.624 - 2TET C38 62 4.109 3.476 -0.648 - 2TET C39 63 4.056 3.607 -0.661 - 2TET C40 64 3.918 3.634 -0.658 - 2TET C41 65 4.159 3.716 -0.682 - 2TET N2 66 4.139 3.816 -0.574 - 2TET C42 67 4.132 3.796 -0.820 - 2TET C43 68 3.589 3.296 -0.374 - 2TET C44 69 3.639 3.210 -0.276 - 2TET H20 70 3.860 3.420 -0.128 - 2TET H21 71 3.774 3.575 -0.320 - 2TET H22 72 3.694 3.660 -0.794 - 2TET H23 73 3.281 3.822 -0.748 - 2TET H24 74 3.249 3.672 -0.846 - 2TET H25 75 3.280 3.824 -0.925 - 2TET H26 76 3.305 3.634 -0.601 - 2TET H27 77 3.384 3.509 -0.437 - 2TET H28 78 3.817 3.322 -0.572 - 2TET H29 79 4.058 3.270 -0.612 - 2TET H30 80 4.209 3.440 -0.673 - 2TET H31 81 3.893 3.739 -0.667 - 2TET H32 82 4.256 3.667 -0.683 - 2TET H33 83 4.075 3.792 -0.498 - 2TET H34 84 4.089 3.732 -0.899 - 2TET H35 85 4.221 3.845 -0.860 - 2TET H36 86 4.058 3.875 -0.803 - 2TET H37 87 3.512 3.260 -0.441 - 2TET H38 88 3.585 3.116 -0.274 - 3TET C45 89 4.240 3.899 -0.533 - 3TET O5 90 4.325 3.937 -0.615 - 3TET C46 91 4.243 3.953 -0.396 - 3TET C47 92 4.142 3.941 -0.299 - 3TET C48 93 4.161 3.990 -0.168 - 3TET C49 94 4.275 4.061 -0.137 - 3TET C50 95 4.294 4.109 -0.001 - 3TET C51 96 4.275 4.029 0.117 - 3TET C52 97 4.276 4.094 0.238 - 3TET C53 98 4.293 4.227 0.249 - 3TET O6 99 4.294 4.280 0.374 - 3TET C54 100 4.403 4.366 0.413 - 3TET C55 101 4.311 4.309 0.142 - 3TET C56 102 4.313 4.250 0.012 - 3TET C57 103 4.260 3.881 0.117 - 3TET C58 104 4.343 3.805 0.037 - 3TET C59 105 4.339 3.664 0.043 - 3TET C60 106 4.231 3.606 0.119 - 3TET C61 107 4.146 3.683 0.199 - 3TET C62 108 4.173 3.823 0.203 - 3TET C63 109 4.030 3.616 0.266 - 3TET N3 110 3.913 3.681 0.213 - 3TET C64 111 4.033 3.638 0.411 - 3TET C65 112 4.370 4.086 -0.240 - 3TET C66 113 4.354 4.026 -0.365 - 3TET H39 114 4.052 3.886 -0.321 - 3TET H40 115 4.089 3.979 -0.087 - 3TET H41 116 4.267 4.040 0.332 - 3TET H42 117 4.362 4.465 0.431 - 3TET H43 118 4.484 4.357 0.341 - 3TET H44 119 4.449 4.337 0.508 - 3TET H45 120 4.335 4.415 0.149 - 3TET H46 121 4.328 4.317 -0.072 - 3TET H47 122 4.419 3.844 -0.031 - 3TET H48 123 4.404 3.596 -0.012 - 3TET H49 124 4.217 3.499 0.109 - 3TET H50 125 4.111 3.888 0.263 - 3TET H51 126 4.034 3.508 0.250 - 3TET H52 127 3.904 3.783 0.212 - 3TET H53 128 4.034 3.745 0.431 - 3TET H54 129 4.126 3.596 0.450 - 3TET H55 130 3.946 3.590 0.456 - 3TET H56 131 4.450 4.154 -0.214 - 3TET H57 132 4.433 4.035 -0.438 - 4TET C67 133 3.840 3.621 0.111 - 4TET O7 134 3.839 3.500 0.104 - 4TET C68 135 3.771 3.711 0.018 - 4TET C69 136 3.650 3.669 -0.052 - 4TET C70 137 3.583 3.748 -0.138 - 4TET C71 138 3.626 3.872 -0.177 - 4TET C72 139 3.547 3.956 -0.268 - 4TET C73 140 3.516 4.092 -0.250 - 4TET C74 141 3.452 4.157 -0.351 - 4TET C75 142 3.416 4.101 -0.471 - 4TET O8 143 3.347 4.175 -0.562 - 4TET C76 144 3.414 4.190 -0.685 - 4TET C77 145 3.440 3.967 -0.490 - 4TET C78 146 3.508 3.894 -0.391 - 4TET C79 147 3.542 4.160 -0.119 - 4TET C80 148 3.599 4.288 -0.118 - 4TET C81 149 3.613 4.360 -0.001 - 4TET C82 150 3.589 4.293 0.117 - 4TET C83 151 3.543 4.159 0.121 - 4TET C84 152 3.505 4.096 -0.001 - 4TET C85 153 3.529 4.086 0.248 - 4TET N4 154 3.644 3.994 0.260 - 4TET C86 155 3.399 4.015 0.274 - 4TET C87 156 3.748 3.917 -0.112 - 4TET C88 157 3.817 3.844 -0.020 - 4TET H58 158 3.612 3.570 -0.034 - 4TET H59 159 3.503 3.695 -0.190 - 4TET H60 160 3.419 4.261 -0.344 - 4TET H61 161 3.523 4.188 -0.676 - 4TET H62 162 3.393 4.290 -0.724 - 4TET H63 163 3.380 4.115 -0.757 - 4TET H64 164 3.415 3.924 -0.586 - 4TET H65 165 3.541 3.791 -0.409 - 4TET H66 166 3.620 4.325 -0.218 - 4TET H67 167 3.652 4.461 -0.001 - 4TET H68 168 3.613 4.345 0.209 - 4TET H69 169 3.461 3.996 -0.006 - 4TET H70 170 3.529 4.166 0.322 - 4TET H71 171 3.654 3.931 0.180 - 4TET H72 172 3.313 4.079 0.253 - 4TET H73 173 3.389 3.993 0.381 - 4TET H74 174 3.386 3.926 0.212 - 4TET H75 175 3.789 4.012 -0.147 - 4TET H76 176 3.913 3.879 0.017 - 5CAP C89 177 3.490 2.816 0.686 - 5CAP O9 178 3.609 2.762 0.628 - 5CAP H77 179 3.494 2.810 0.796 - 5CAP H78 180 3.410 2.749 0.654 - 5CAP H79 181 3.472 2.917 0.652 - 6CAP C90 182 3.837 4.026 0.626 - 6CAP C91 183 3.840 4.146 0.528 - 6CAP C92 184 3.986 4.174 0.477 - 6CAP C93 185 3.787 4.275 0.595 - 6CAP O10 186 3.754 4.126 0.415 - 6CAP C94 187 3.755 4.013 0.338 - 6CAP O11 188 3.847 3.932 0.323 - 6CAP H80 189 3.880 4.056 0.722 - 6CAP H81 190 3.894 3.940 0.588 - 6CAP H82 191 3.733 4.003 0.651 - 6CAP H83 192 4.032 4.263 0.520 - 6CAP H84 193 3.993 4.182 0.368 - 6CAP H85 194 4.053 4.092 0.508 - 6CAP H86 195 3.791 4.355 0.520 - 6CAP H87 196 3.684 4.269 0.631 - 6CAP H88 197 3.853 4.293 0.680 - 4.33039 4.33039 4.33039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 165400.0 - 197 - 1TET C1 1 3.932 3.010 0.706 - 1TET O1 2 3.866 2.904 0.716 - 1TET C2 3 4.013 3.024 0.582 - 1TET C3 4 4.035 2.913 0.495 - 1TET C4 5 4.096 2.930 0.370 - 1TET C5 6 4.147 3.053 0.336 - 1TET C6 7 4.227 3.066 0.207 - 1TET C7 8 4.176 3.024 0.081 - 1TET C8 9 4.257 3.034 -0.032 - 1TET C9 10 4.393 3.071 -0.013 - 1TET O2 11 4.484 3.066 -0.118 - 1TET C10 12 4.448 3.112 -0.247 - 1TET C11 13 4.441 3.115 0.109 - 1TET C12 14 4.357 3.109 0.222 - 1TET C13 15 4.041 2.972 0.066 - 1TET C14 16 4.022 2.849 0.007 - 1TET C15 17 3.889 2.797 -0.018 - 1TET C16 18 3.782 2.874 0.027 - 1TET C17 19 3.798 3.004 0.082 - 1TET C18 20 3.927 3.050 0.097 - 1TET C19 21 3.674 3.086 0.123 - 1TET N1 22 3.642 3.183 0.017 - 1TET C20 23 3.677 3.155 0.257 - 1TET C21 24 4.131 3.161 0.427 - 1TET C22 25 4.068 3.149 0.550 - 1TET H1 26 4.000 2.814 0.521 - 1TET H2 27 4.109 2.840 0.310 - 1TET H3 28 4.218 3.015 -0.131 - 1TET H4 29 4.399 3.210 -0.244 - 1TET H5 30 4.378 3.045 -0.297 - 1TET H6 31 4.538 3.123 -0.307 - 1TET H7 32 4.543 3.148 0.120 - 1TET H8 33 4.414 3.129 0.312 - 1TET H9 34 4.101 2.779 -0.017 - 1TET H10 35 3.863 2.700 -0.061 - 1TET H11 36 3.683 2.832 0.011 - 1TET H12 37 3.938 3.148 0.140 - 1TET H13 38 3.591 3.015 0.125 - 1TET H14 39 3.702 3.266 0.014 - 1TET H15 40 3.729 3.252 0.253 - 1TET H16 41 3.721 3.088 0.332 - 1TET H17 42 3.577 3.176 0.297 - 1TET H18 43 4.160 3.259 0.390 - 1TET H19 44 4.056 3.235 0.615 - 2TET C23 45 3.569 3.144 -0.097 - 2TET O3 46 3.500 3.041 -0.103 - 2TET C24 47 3.566 3.230 -0.218 - 2TET C25 48 3.645 3.343 -0.232 - 2TET C26 49 3.634 3.426 -0.345 - 2TET C27 50 3.551 3.392 -0.450 - 2TET C28 51 3.552 3.477 -0.573 - 2TET C29 52 3.666 3.524 -0.642 - 2TET C30 53 3.641 3.604 -0.755 - 2TET C31 54 3.519 3.640 -0.800 - 2TET O4 55 3.517 3.723 -0.904 - 2TET C32 56 3.398 3.724 -0.983 - 2TET C33 57 3.403 3.600 -0.725 - 2TET C34 58 3.424 3.513 -0.616 - 2TET C35 59 3.809 3.498 -0.595 - 2TET C36 60 3.848 3.369 -0.579 - 2TET C37 61 3.985 3.345 -0.562 - 2TET C38 62 4.076 3.456 -0.553 - 2TET C39 63 4.036 3.588 -0.567 - 2TET C40 64 3.894 3.607 -0.583 - 2TET C41 65 4.134 3.701 -0.568 - 2TET N2 66 4.146 3.756 -0.432 - 2TET C42 67 4.098 3.806 -0.673 - 2TET C43 68 3.465 3.279 -0.436 - 2TET C44 69 3.478 3.195 -0.323 - 2TET H20 70 3.708 3.371 -0.150 - 2TET H21 71 3.690 3.520 -0.339 - 2TET H22 72 3.727 3.641 -0.810 - 2TET H23 73 3.420 3.756 -1.086 - 2TET H24 74 3.310 3.784 -0.956 - 2TET H25 75 3.362 3.621 -0.996 - 2TET H26 76 3.302 3.636 -0.744 - 2TET H27 77 3.339 3.474 -0.562 - 2TET H28 78 3.777 3.287 -0.583 - 2TET H29 79 4.023 3.246 -0.543 - 2TET H30 80 4.183 3.447 -0.538 - 2TET H31 81 3.844 3.703 -0.582 - 2TET H32 82 4.230 3.663 -0.604 - 2TET H33 83 4.068 3.755 -0.366 - 2TET H34 84 4.007 3.857 -0.642 - 2TET H35 85 4.080 3.766 -0.773 - 2TET H36 86 4.179 3.880 -0.678 - 2TET H37 87 3.394 3.245 -0.511 - 2TET H38 88 3.412 3.109 -0.319 - 3TET C45 89 4.272 3.797 -0.384 - 3TET O5 90 4.368 3.812 -0.462 - 3TET C46 91 4.288 3.834 -0.245 - 3TET C47 92 4.179 3.823 -0.155 - 3TET C48 93 4.207 3.863 -0.019 - 3TET C49 94 4.332 3.909 0.022 - 3TET C50 95 4.349 3.959 0.154 - 3TET C51 96 4.316 3.873 0.263 - 3TET C52 97 4.319 3.918 0.396 - 3TET C53 98 4.360 4.051 0.419 - 3TET O6 99 4.356 4.093 0.550 - 3TET C54 100 4.341 4.235 0.569 - 3TET C55 101 4.401 4.131 0.312 - 3TET C56 102 4.389 4.083 0.179 - 3TET C57 103 4.281 3.732 0.239 - 3TET C58 104 4.377 3.641 0.193 - 3TET C59 105 4.345 3.504 0.165 - 3TET C60 106 4.214 3.459 0.194 - 3TET C61 107 4.124 3.553 0.250 - 3TET C62 108 4.153 3.689 0.269 - 3TET C63 109 3.986 3.503 0.288 - 3TET N3 110 3.889 3.583 0.213 - 3TET C64 111 3.963 3.523 0.437 - 3TET C65 112 4.430 3.922 -0.072 - 3TET C66 113 4.411 3.885 -0.201 - 3TET H39 114 4.075 3.801 -0.181 - 3TET H40 115 4.119 3.866 0.047 - 3TET H41 116 4.293 3.858 0.483 - 3TET H42 117 4.433 4.288 0.543 - 3TET H43 118 4.322 4.248 0.676 - 3TET H44 119 4.258 4.274 0.510 - 3TET H45 120 4.437 4.230 0.333 - 3TET H46 121 4.421 4.147 0.097 - 3TET H47 122 4.474 3.684 0.168 - 3TET H48 123 4.426 3.438 0.135 - 3TET H49 124 4.193 3.354 0.175 - 3TET H50 125 4.083 3.762 0.305 - 3TET H51 126 3.969 3.396 0.274 - 3TET H52 127 3.877 3.677 0.251 - 3TET H53 128 3.869 3.478 0.469 - 3TET H54 129 3.968 3.630 0.461 - 3TET H55 130 4.046 3.470 0.485 - 3TET H56 131 4.526 3.963 -0.042 - 3TET H57 132 4.486 3.899 -0.277 - 4TET C67 133 3.805 3.551 0.114 - 4TET O7 134 3.802 3.431 0.088 - 4TET C68 135 3.745 3.649 0.023 - 4TET C69 136 3.810 3.775 -0.004 - 4TET C70 137 3.752 3.865 -0.094 - 4TET C71 138 3.637 3.825 -0.174 - 4TET C72 139 3.584 3.915 -0.277 - 4TET C73 140 3.561 4.055 -0.269 - 4TET C74 141 3.516 4.119 -0.388 - 4TET C75 142 3.487 4.047 -0.504 - 4TET O8 143 3.445 4.117 -0.617 - 4TET C76 144 3.373 4.039 -0.718 - 4TET C77 145 3.512 3.913 -0.510 - 4TET C78 146 3.557 3.844 -0.399 - 4TET C79 147 3.573 4.142 -0.143 - 4TET C80 148 3.631 4.273 -0.156 - 4TET C81 149 3.649 4.351 -0.037 - 4TET C82 150 3.618 4.298 0.087 - 4TET C83 151 3.572 4.163 0.095 - 4TET C84 152 3.546 4.092 -0.016 - 4TET C85 153 3.534 4.101 0.226 - 4TET N4 154 3.607 3.978 0.246 - 4TET C86 155 3.382 4.077 0.234 - 4TET C87 156 3.580 3.702 -0.153 - 4TET C88 157 3.637 3.618 -0.053 - 4TET H58 158 3.907 3.791 0.044 - 4TET H59 159 3.788 3.967 -0.108 - 4TET H60 160 3.512 4.227 -0.394 - 4TET H61 161 3.440 3.980 -0.782 - 4TET H62 162 3.305 4.103 -0.774 - 4TET H63 163 3.307 3.968 -0.667 - 4TET H64 164 3.487 3.857 -0.599 - 4TET H65 165 3.583 3.738 -0.408 - 4TET H66 166 3.671 4.313 -0.248 - 4TET H67 167 3.688 4.450 -0.055 - 4TET H68 168 3.645 4.357 0.174 - 4TET H69 169 3.513 3.989 -0.015 - 4TET H70 170 3.564 4.169 0.306 - 4TET H71 171 3.587 3.899 0.185 - 4TET H72 172 3.351 4.013 0.150 - 4TET H73 173 3.326 4.170 0.220 - 4TET H74 174 3.341 4.036 0.326 - 4TET H75 175 3.489 3.674 -0.205 - 4TET H76 176 3.593 3.522 -0.027 - 5CAP C89 177 3.836 3.095 0.903 - 5CAP O9 178 3.922 3.113 0.791 - 5CAP H77 179 3.843 2.999 0.955 - 5CAP H78 180 3.733 3.100 0.869 - 5CAP H79 181 3.850 3.176 0.974 - 6CAP C90 182 3.979 3.990 0.502 - 6CAP C91 183 3.926 4.088 0.393 - 6CAP C92 184 4.005 4.071 0.268 - 6CAP C93 185 3.939 4.236 0.448 - 6CAP O10 186 3.785 4.072 0.364 - 6CAP C94 187 3.732 3.964 0.303 - 6CAP O11 188 3.780 3.851 0.303 - 6CAP H80 189 4.013 3.896 0.458 - 6CAP H81 190 3.899 3.968 0.573 - 6CAP H82 191 4.067 4.030 0.554 - 6CAP H83 192 4.105 4.108 0.291 - 6CAP H84 193 3.963 4.139 0.194 - 6CAP H85 194 4.006 3.973 0.218 - 6CAP H86 195 3.879 4.247 0.538 - 6CAP H87 196 4.041 4.269 0.471 - 6CAP H88 197 3.910 4.308 0.371 - 4.33075 4.33075 4.33075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166000.0 - 197 - 1TET C1 1 3.960 2.977 0.795 - 1TET O1 2 4.028 2.914 0.875 - 1TET C2 3 4.009 2.989 0.662 - 1TET C3 4 4.119 2.906 0.621 - 1TET C4 5 4.178 2.924 0.494 - 1TET C5 6 4.133 3.019 0.404 - 1TET C6 7 4.207 3.039 0.287 - 1TET C7 8 4.140 3.033 0.157 - 1TET C8 9 4.225 3.053 0.045 - 1TET C9 10 4.361 3.085 0.057 - 1TET O2 11 4.432 3.092 -0.059 - 1TET C10 12 4.561 3.025 -0.055 - 1TET C11 13 4.425 3.094 0.178 - 1TET C12 14 4.344 3.071 0.294 - 1TET C13 15 4.003 2.984 0.140 - 1TET C14 16 3.966 2.860 0.184 - 1TET C15 17 3.836 2.818 0.180 - 1TET C16 18 3.737 2.906 0.144 - 1TET C17 19 3.761 3.035 0.103 - 1TET C18 20 3.896 3.071 0.100 - 1TET C19 21 3.656 3.136 0.074 - 1TET N1 22 3.681 3.196 -0.054 - 1TET C20 23 3.639 3.241 0.189 - 1TET C21 24 4.027 3.102 0.445 - 1TET C22 25 3.969 3.094 0.573 - 1TET H1 26 4.157 2.830 0.689 - 1TET H2 27 4.263 2.863 0.464 - 1TET H3 28 4.189 3.040 -0.056 - 1TET H4 29 4.551 2.922 -0.019 - 1TET H5 30 4.637 3.080 0.001 - 1TET H6 31 4.595 3.020 -0.159 - 1TET H7 32 4.529 3.122 0.180 - 1TET H8 33 4.393 3.081 0.390 - 1TET H9 34 4.043 2.800 0.232 - 1TET H10 35 3.822 2.719 0.223 - 1TET H11 36 3.634 2.874 0.152 - 1TET H12 37 3.931 3.171 0.080 - 1TET H13 38 3.565 3.075 0.068 - 1TET H14 39 3.734 3.284 -0.051 - 1TET H15 40 3.734 3.294 0.200 - 1TET H16 41 3.604 3.204 0.286 - 1TET H17 42 3.564 3.314 0.154 - 1TET H18 43 3.995 3.182 0.379 - 1TET H19 44 3.890 3.165 0.595 - 2TET C23 45 3.627 3.161 -0.174 - 2TET O3 46 3.558 3.059 -0.166 - 2TET C24 47 3.618 3.256 -0.296 - 2TET C25 48 3.695 3.373 -0.308 - 2TET C26 49 3.679 3.460 -0.412 - 2TET C27 50 3.596 3.433 -0.517 - 2TET C28 51 3.576 3.538 -0.619 - 2TET C29 52 3.682 3.602 -0.692 - 2TET C30 53 3.644 3.696 -0.792 - 2TET C31 54 3.515 3.729 -0.820 - 2TET O4 55 3.487 3.830 -0.917 - 2TET C32 56 3.361 3.857 -0.972 - 2TET C33 57 3.413 3.667 -0.744 - 2TET C34 58 3.446 3.576 -0.645 - 2TET C35 59 3.825 3.570 -0.688 - 2TET C36 60 3.874 3.439 -0.686 - 2TET C37 61 4.012 3.413 -0.672 - 2TET C38 62 4.095 3.521 -0.651 - 2TET C39 63 4.051 3.652 -0.658 - 2TET C40 64 3.914 3.673 -0.683 - 2TET C41 65 4.149 3.762 -0.646 - 2TET N2 66 4.166 3.795 -0.501 - 2TET C42 67 4.104 3.896 -0.710 - 2TET C43 68 3.517 3.315 -0.515 - 2TET C44 69 3.527 3.224 -0.405 - 2TET H20 70 3.762 3.398 -0.227 - 2TET H21 71 3.736 3.552 -0.408 - 2TET H22 72 3.710 3.739 -0.866 - 2TET H23 73 3.324 3.766 -1.020 - 2TET H24 74 3.370 3.929 -1.054 - 2TET H25 75 3.290 3.890 -0.895 - 2TET H26 76 3.314 3.708 -0.756 - 2TET H27 77 3.368 3.535 -0.582 - 2TET H28 78 3.807 3.354 -0.692 - 2TET H29 79 4.041 3.308 -0.664 - 2TET H30 80 4.200 3.503 -0.631 - 2TET H31 81 3.878 3.774 -0.669 - 2TET H32 82 4.243 3.727 -0.690 - 2TET H33 83 4.083 3.811 -0.445 - 2TET H34 84 4.034 3.946 -0.642 - 2TET H35 85 4.056 3.894 -0.809 - 2TET H36 86 4.189 3.962 -0.726 - 2TET H37 87 3.440 3.299 -0.591 - 2TET H38 88 3.473 3.130 -0.397 - 3TET C45 89 4.290 3.789 -0.442 - 3TET O5 90 4.393 3.763 -0.501 - 3TET C46 91 4.307 3.812 -0.298 - 3TET C47 92 4.195 3.859 -0.225 - 3TET C48 93 4.214 3.905 -0.095 - 3TET C49 94 4.334 3.896 -0.031 - 3TET C50 95 4.346 3.945 0.106 - 3TET C51 96 4.330 3.861 0.219 - 3TET C52 97 4.333 3.921 0.349 - 3TET C53 98 4.355 4.054 0.370 - 3TET O6 99 4.361 4.099 0.498 - 3TET C54 100 4.456 4.200 0.536 - 3TET C55 101 4.361 4.138 0.254 - 3TET C56 102 4.362 4.082 0.119 - 3TET C57 103 4.298 3.725 0.204 - 3TET C58 104 4.394 3.629 0.179 - 3TET C59 105 4.369 3.495 0.161 - 3TET C60 106 4.240 3.452 0.181 - 3TET C61 107 4.140 3.539 0.216 - 3TET C62 108 4.173 3.680 0.231 - 3TET C63 109 4.001 3.488 0.250 - 3TET N3 110 3.892 3.562 0.189 - 3TET C64 111 3.975 3.459 0.398 - 3TET C65 112 4.444 3.839 -0.097 - 3TET C66 113 4.431 3.805 -0.232 - 3TET H39 114 4.096 3.855 -0.271 - 3TET H40 115 4.127 3.951 -0.050 - 3TET H41 116 4.304 3.860 0.434 - 3TET H42 117 4.547 4.197 0.476 - 3TET H43 118 4.495 4.193 0.638 - 3TET H44 119 4.400 4.294 0.520 - 3TET H45 120 4.354 4.245 0.267 - 3TET H46 121 4.365 4.142 0.028 - 3TET H47 122 4.494 3.671 0.173 - 3TET H48 123 4.442 3.418 0.135 - 3TET H49 124 4.210 3.348 0.169 - 3TET H50 125 4.093 3.748 0.260 - 3TET H51 126 4.008 3.386 0.210 - 3TET H52 127 3.855 3.649 0.230 - 3TET H53 128 3.887 3.393 0.401 - 3TET H54 129 3.963 3.550 0.455 - 3TET H55 130 4.060 3.415 0.448 - 3TET H56 131 4.539 3.833 -0.046 - 3TET H57 132 4.518 3.774 -0.289 - 4TET C67 133 3.827 3.526 0.077 - 4TET O7 134 3.848 3.418 0.023 - 4TET C68 135 3.749 3.625 0.007 - 4TET C69 136 3.801 3.751 -0.018 - 4TET C70 137 3.720 3.843 -0.094 - 4TET C71 138 3.602 3.804 -0.153 - 4TET C72 139 3.538 3.892 -0.252 - 4TET C73 140 3.510 4.029 -0.226 - 4TET C74 141 3.465 4.110 -0.333 - 4TET C75 142 3.443 4.063 -0.461 - 4TET O8 143 3.388 4.146 -0.551 - 4TET C76 144 3.351 4.096 -0.679 - 4TET C77 145 3.470 3.926 -0.484 - 4TET C78 146 3.511 3.843 -0.382 - 4TET C79 147 3.537 4.096 -0.097 - 4TET C80 148 3.588 4.231 -0.090 - 4TET C81 149 3.625 4.291 0.034 - 4TET C82 150 3.599 4.228 0.158 - 4TET C83 151 3.540 4.100 0.152 - 4TET C84 152 3.514 4.036 0.026 - 4TET C85 153 3.510 4.026 0.286 - 4TET N4 154 3.591 3.908 0.300 - 4TET C86 155 3.359 3.997 0.297 - 4TET C87 156 3.556 3.672 -0.132 - 4TET C88 157 3.625 3.587 -0.050 - 4TET H58 158 3.892 3.784 0.030 - 4TET H59 159 3.768 3.939 -0.112 - 4TET H60 160 3.437 4.212 -0.308 - 4TET H61 161 3.326 4.176 -0.750 - 4TET H62 162 3.263 4.031 -0.674 - 4TET H63 163 3.435 4.037 -0.718 - 4TET H64 164 3.457 3.869 -0.575 - 4TET H65 165 3.530 3.738 -0.396 - 4TET H66 166 3.617 4.290 -0.176 - 4TET H67 167 3.675 4.387 0.044 - 4TET H68 168 3.624 4.264 0.258 - 4TET H69 169 3.469 3.936 0.029 - 4TET H70 170 3.521 4.094 0.372 - 4TET H71 171 3.567 3.825 0.245 - 4TET H72 172 3.340 3.917 0.225 - 4TET H73 173 3.301 4.083 0.262 - 4TET H74 174 3.328 3.964 0.397 - 4TET H75 175 3.462 3.643 -0.177 - 4TET H76 176 3.587 3.488 -0.030 - 5CAP C89 177 3.785 3.017 0.961 - 5CAP O9 178 3.832 3.023 0.821 - 5CAP H77 179 3.684 3.058 0.975 - 5CAP H78 180 3.847 3.082 1.024 - 5CAP H79 181 3.792 2.913 0.991 - 6CAP C90 182 3.976 3.993 0.468 - 6CAP C91 183 3.921 4.065 0.343 - 6CAP C92 184 3.994 4.035 0.210 - 6CAP C93 185 3.920 4.216 0.364 - 6CAP O10 186 3.776 4.037 0.348 - 6CAP C94 187 3.725 3.919 0.312 - 6CAP O11 188 3.785 3.813 0.294 - 6CAP H80 189 4.078 4.026 0.489 - 6CAP H81 190 3.973 3.884 0.454 - 6CAP H82 191 3.927 4.021 0.561 - 6CAP H83 192 3.926 4.074 0.134 - 6CAP H84 193 4.017 3.929 0.202 - 6CAP H85 194 4.087 4.092 0.202 - 6CAP H86 195 3.877 4.249 0.459 - 6CAP H87 196 4.025 4.245 0.368 - 6CAP H88 197 3.869 4.272 0.286 - 4.31637 4.31637 4.31637 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166200.0 - 197 - 1TET C1 1 4.145 3.076 0.842 - 1TET O1 2 4.213 2.997 0.907 - 1TET C2 3 4.162 3.071 0.696 - 1TET C3 4 4.267 3.001 0.639 - 1TET C4 5 4.291 3.001 0.505 - 1TET C5 6 4.199 3.057 0.414 - 1TET C6 7 4.225 3.062 0.268 - 1TET C7 8 4.127 3.042 0.169 - 1TET C8 9 4.163 3.037 0.033 - 1TET C9 10 4.297 3.052 -0.006 - 1TET O2 11 4.314 3.054 -0.138 - 1TET C10 12 4.446 3.048 -0.196 - 1TET C11 13 4.390 3.083 0.092 - 1TET C12 14 4.355 3.093 0.230 - 1TET C13 15 3.992 2.995 0.196 - 1TET C14 16 3.973 2.882 0.279 - 1TET C15 17 3.844 2.828 0.295 - 1TET C16 18 3.732 2.888 0.227 - 1TET C17 19 3.746 2.990 0.139 - 1TET C18 20 3.881 3.039 0.118 - 1TET C19 21 3.621 3.041 0.066 - 1TET N1 22 3.641 3.126 -0.055 - 1TET C20 23 3.566 3.132 0.179 - 1TET C21 24 4.087 3.124 0.466 - 1TET C22 25 4.071 3.136 0.607 - 1TET H1 26 4.347 2.967 0.703 - 1TET H2 27 4.378 2.947 0.470 - 1TET H3 28 4.089 3.012 -0.043 - 1TET H4 29 4.496 2.954 -0.170 - 1TET H5 30 4.511 3.127 -0.158 - 1TET H6 31 4.440 3.062 -0.304 - 1TET H7 32 4.493 3.105 0.064 - 1TET H8 33 4.434 3.121 0.300 - 1TET H9 34 4.054 2.843 0.340 - 1TET H10 35 3.823 2.743 0.359 - 1TET H11 36 3.633 2.852 0.253 - 1TET H12 37 3.892 3.128 0.056 - 1TET H13 38 3.558 2.955 0.042 - 1TET H14 39 3.653 3.226 -0.042 - 1TET H15 40 3.645 3.197 0.215 - 1TET H16 41 3.521 3.066 0.254 - 1TET H17 42 3.492 3.201 0.136 - 1TET H18 43 4.011 3.162 0.400 - 1TET H19 44 3.980 3.178 0.649 - 2TET C23 45 3.624 3.083 -0.186 - 2TET O3 46 3.598 2.963 -0.202 - 2TET C24 47 3.618 3.178 -0.306 - 2TET C25 48 3.675 3.306 -0.296 - 2TET C26 49 3.660 3.401 -0.403 - 2TET C27 50 3.581 3.367 -0.515 - 2TET C28 51 3.558 3.476 -0.615 - 2TET C29 52 3.654 3.549 -0.681 - 2TET C30 53 3.614 3.651 -0.771 - 2TET C31 54 3.480 3.682 -0.806 - 2TET O4 55 3.466 3.787 -0.899 - 2TET C32 56 3.337 3.797 -0.954 - 2TET C33 57 3.382 3.608 -0.742 - 2TET C34 58 3.423 3.507 -0.646 - 2TET C35 59 3.798 3.532 -0.650 - 2TET C36 60 3.856 3.403 -0.644 - 2TET C37 61 3.997 3.395 -0.615 - 2TET C38 62 4.079 3.508 -0.621 - 2TET C39 63 4.027 3.636 -0.633 - 2TET C40 64 3.883 3.645 -0.638 - 2TET C41 65 4.118 3.758 -0.627 - 2TET N2 66 4.141 3.782 -0.490 - 2TET C42 67 4.072 3.886 -0.694 - 2TET C43 68 3.518 3.242 -0.521 - 2TET C44 69 3.538 3.152 -0.416 - 2TET H20 70 3.732 3.344 -0.212 - 2TET H21 71 3.698 3.502 -0.387 - 2TET H22 72 3.701 3.691 -0.823 - 2TET H23 73 3.258 3.832 -0.888 - 2TET H24 74 3.321 3.699 -1.002 - 2TET H25 75 3.348 3.872 -1.033 - 2TET H26 76 3.276 3.623 -0.755 - 2TET H27 77 3.352 3.446 -0.593 - 2TET H28 78 3.800 3.315 -0.669 - 2TET H29 79 4.042 3.296 -0.601 - 2TET H30 80 4.185 3.489 -0.617 - 2TET H31 81 3.838 3.744 -0.633 - 2TET H32 82 4.216 3.734 -0.670 - 2TET H33 83 4.071 3.739 -0.431 - 2TET H34 84 4.041 3.875 -0.799 - 2TET H35 85 4.149 3.963 -0.693 - 2TET H36 86 3.988 3.921 -0.635 - 2TET H37 87 3.451 3.215 -0.603 - 2TET H38 88 3.485 3.057 -0.419 - 3TET C45 89 4.257 3.842 -0.441 - 3TET O5 90 4.344 3.882 -0.517 - 3TET C46 91 4.275 3.856 -0.291 - 3TET C47 92 4.163 3.846 -0.213 - 3TET C48 93 4.175 3.862 -0.075 - 3TET C49 94 4.297 3.901 -0.011 - 3TET C50 95 4.310 3.928 0.134 - 3TET C51 96 4.274 3.835 0.228 - 3TET C52 97 4.282 3.870 0.366 - 3TET C53 98 4.333 3.995 0.410 - 3TET O6 99 4.341 4.016 0.545 - 3TET C54 100 4.373 4.148 0.595 - 3TET C55 101 4.363 4.089 0.312 - 3TET C56 102 4.365 4.057 0.177 - 3TET C57 103 4.229 3.694 0.197 - 3TET C58 104 4.310 3.604 0.127 - 3TET C59 105 4.278 3.470 0.121 - 3TET C60 106 4.153 3.428 0.168 - 3TET C61 107 4.061 3.516 0.230 - 3TET C62 108 4.104 3.647 0.245 - 3TET C63 109 3.918 3.472 0.262 - 3TET N3 110 3.823 3.549 0.176 - 3TET C64 111 3.889 3.492 0.406 - 3TET C65 112 4.416 3.903 -0.088 - 3TET C66 113 4.401 3.886 -0.234 - 3TET H39 114 4.063 3.825 -0.251 - 3TET H40 115 4.081 3.869 -0.023 - 3TET H41 116 4.250 3.791 0.433 - 3TET H42 117 4.473 4.176 0.558 - 3TET H43 118 4.379 4.149 0.705 - 3TET H44 119 4.293 4.217 0.569 - 3TET H45 120 4.402 4.186 0.338 - 3TET H46 121 4.392 4.128 0.101 - 3TET H47 122 4.404 3.649 0.094 - 3TET H48 123 4.345 3.401 0.071 - 3TET H49 124 4.125 3.325 0.151 - 3TET H50 125 4.036 3.718 0.293 - 3TET H51 126 3.901 3.368 0.232 - 3TET H52 127 3.836 3.651 0.177 - 3TET H53 128 3.800 3.439 0.437 - 3TET H54 129 3.870 3.599 0.422 - 3TET H55 130 3.975 3.464 0.468 - 3TET H56 131 4.504 3.926 -0.028 - 3TET H57 132 4.489 3.890 -0.298 - 4TET C67 133 3.760 3.511 0.063 - 4TET O7 134 3.735 3.398 0.035 - 4TET C68 135 3.727 3.619 -0.029 - 4TET C69 136 3.800 3.738 -0.045 - 4TET C70 137 3.761 3.841 -0.130 - 4TET C71 138 3.660 3.826 -0.225 - 4TET C72 139 3.616 3.926 -0.332 - 4TET C73 140 3.593 4.063 -0.308 - 4TET C74 141 3.563 4.150 -0.416 - 4TET C75 142 3.560 4.097 -0.546 - 4TET O8 143 3.525 4.174 -0.660 - 4TET C76 144 3.476 4.311 -0.648 - 4TET C77 145 3.568 3.963 -0.566 - 4TET C78 146 3.601 3.882 -0.463 - 4TET C79 147 3.596 4.120 -0.174 - 4TET C80 148 3.623 4.258 -0.161 - 4TET C81 149 3.623 4.325 -0.039 - 4TET C82 150 3.596 4.253 0.080 - 4TET C83 151 3.566 4.118 0.077 - 4TET C84 152 3.559 4.055 -0.054 - 4TET C85 153 3.542 4.040 0.204 - 4TET N4 154 3.640 3.942 0.208 - 4TET C86 155 3.399 3.984 0.191 - 4TET C87 156 3.594 3.703 -0.218 - 4TET C88 157 3.617 3.604 -0.122 - 4TET H58 158 3.894 3.746 0.010 - 4TET H59 159 3.817 3.934 -0.129 - 4TET H60 160 3.547 4.257 -0.408 - 4TET H61 161 3.426 4.346 -0.739 - 4TET H62 162 3.559 4.379 -0.618 - 4TET H63 163 3.397 4.310 -0.572 - 4TET H64 164 3.545 3.914 -0.660 - 4TET H65 165 3.611 3.777 -0.491 - 4TET H66 166 3.644 4.328 -0.243 - 4TET H67 167 3.653 4.429 -0.039 - 4TET H68 168 3.597 4.303 0.175 - 4TET H69 169 3.523 3.953 -0.051 - 4TET H70 170 3.559 4.106 0.291 - 4TET H71 171 3.644 3.879 0.128 - 4TET H72 172 3.378 3.920 0.106 - 4TET H73 173 3.324 4.064 0.189 - 4TET H74 174 3.380 3.918 0.276 - 4TET H75 175 3.515 3.691 -0.293 - 4TET H76 176 3.559 3.512 -0.122 - 5CAP C89 177 4.028 3.161 1.040 - 5CAP O9 178 4.042 3.156 0.896 - 5CAP H77 179 3.935 3.215 1.058 - 5CAP H78 180 4.116 3.204 1.088 - 5CAP H79 181 4.006 3.059 1.070 - 6CAP C90 182 3.965 3.942 0.497 - 6CAP C91 183 3.909 4.062 0.429 - 6CAP C92 184 4.016 4.118 0.332 - 6CAP C93 185 3.874 4.174 0.532 - 6CAP O10 186 3.779 4.033 0.376 - 6CAP C94 187 3.761 3.943 0.282 - 6CAP O11 188 3.838 3.853 0.248 - 6CAP H80 189 3.996 3.858 0.434 - 6CAP H81 190 3.894 3.902 0.570 - 6CAP H82 191 4.051 3.974 0.558 - 6CAP H83 192 3.973 4.204 0.280 - 6CAP H84 193 4.054 4.043 0.261 - 6CAP H85 194 4.101 4.153 0.390 - 6CAP H86 195 3.828 4.260 0.483 - 6CAP H87 196 3.803 4.134 0.606 - 6CAP H88 197 3.965 4.206 0.584 - 4.30466 4.30466 4.30466 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166400.0 - 197 - 1TET C1 1 4.137 2.994 0.781 - 1TET O1 2 4.194 2.893 0.832 - 1TET C2 3 4.160 3.020 0.633 - 1TET C3 4 4.266 2.959 0.564 - 1TET C4 5 4.281 2.974 0.426 - 1TET C5 6 4.199 3.058 0.354 - 1TET C6 7 4.211 3.075 0.207 - 1TET C7 8 4.100 3.069 0.117 - 1TET C8 9 4.122 3.082 -0.021 - 1TET C9 10 4.243 3.105 -0.078 - 1TET O2 11 4.247 3.111 -0.215 - 1TET C10 12 4.371 3.147 -0.278 - 1TET C11 13 4.348 3.126 0.007 - 1TET C12 14 4.334 3.116 0.146 - 1TET C13 15 3.966 3.033 0.159 - 1TET C14 16 3.944 2.905 0.226 - 1TET C15 17 3.813 2.857 0.251 - 1TET C16 18 3.704 2.937 0.210 - 1TET C17 19 3.718 3.066 0.155 - 1TET C18 20 3.852 3.104 0.124 - 1TET C19 21 3.591 3.137 0.121 - 1TET N1 22 3.603 3.210 -0.007 - 1TET C20 23 3.556 3.236 0.236 - 1TET C21 24 4.101 3.129 0.428 - 1TET C22 25 4.077 3.105 0.562 - 1TET H1 26 4.329 2.886 0.615 - 1TET H2 27 4.357 2.911 0.378 - 1TET H3 28 4.044 3.061 -0.093 - 1TET H4 29 4.439 3.065 -0.254 - 1TET H5 30 4.420 3.236 -0.239 - 1TET H6 31 4.358 3.156 -0.386 - 1TET H7 32 4.444 3.159 -0.035 - 1TET H8 33 4.414 3.130 0.217 - 1TET H9 34 4.037 2.852 0.239 - 1TET H10 35 3.792 2.759 0.292 - 1TET H11 36 3.607 2.893 0.227 - 1TET H12 37 3.862 3.194 0.063 - 1TET H13 38 3.503 3.072 0.115 - 1TET H14 39 3.651 3.301 -0.009 - 1TET H15 40 3.646 3.291 0.265 - 1TET H16 41 3.517 3.178 0.320 - 1TET H17 42 3.490 3.315 0.199 - 1TET H18 43 4.030 3.196 0.381 - 1TET H19 44 4.005 3.166 0.614 - 2TET C23 45 3.547 3.168 -0.130 - 2TET O3 46 3.477 3.065 -0.128 - 2TET C24 47 3.558 3.248 -0.257 - 2TET C25 48 3.610 3.375 -0.251 - 2TET C26 49 3.624 3.448 -0.365 - 2TET C27 50 3.567 3.404 -0.489 - 2TET C28 51 3.569 3.488 -0.613 - 2TET C29 52 3.689 3.537 -0.671 - 2TET C30 53 3.675 3.601 -0.789 - 2TET C31 54 3.553 3.636 -0.844 - 2TET O4 55 3.559 3.708 -0.968 - 2TET C32 56 3.433 3.757 -1.016 - 2TET C33 57 3.440 3.588 -0.787 - 2TET C34 58 3.439 3.510 -0.669 - 2TET C35 59 3.826 3.519 -0.621 - 2TET C36 60 3.867 3.394 -0.586 - 2TET C37 61 4.005 3.368 -0.565 - 2TET C38 62 4.100 3.473 -0.568 - 2TET C39 63 4.057 3.602 -0.601 - 2TET C40 64 3.923 3.622 -0.628 - 2TET C41 65 4.162 3.717 -0.598 - 2TET N2 66 4.173 3.769 -0.460 - 2TET C42 67 4.130 3.829 -0.703 - 2TET C43 68 3.505 3.276 -0.491 - 2TET C44 69 3.499 3.200 -0.376 - 2TET H20 70 3.663 3.417 -0.167 - 2TET H21 71 3.680 3.540 -0.359 - 2TET H22 72 3.765 3.622 -0.845 - 2TET H23 73 3.450 3.821 -1.103 - 2TET H24 74 3.383 3.815 -0.939 - 2TET H25 75 3.363 3.679 -1.052 - 2TET H26 76 3.342 3.607 -0.830 - 2TET H27 77 3.355 3.464 -0.619 - 2TET H28 78 3.800 3.308 -0.590 - 2TET H29 79 4.036 3.266 -0.545 - 2TET H30 80 4.203 3.450 -0.544 - 2TET H31 81 3.877 3.718 -0.647 - 2TET H32 82 4.257 3.671 -0.630 - 2TET H33 83 4.086 3.769 -0.407 - 2TET H34 84 4.045 3.894 -0.680 - 2TET H35 85 4.120 3.779 -0.799 - 2TET H36 86 4.212 3.901 -0.701 - 2TET H37 87 3.463 3.240 -0.585 - 2TET H38 88 3.447 3.105 -0.370 - 3TET C45 89 4.297 3.789 -0.401 - 3TET O5 90 4.393 3.762 -0.467 - 3TET C46 91 4.317 3.831 -0.260 - 3TET C47 92 4.207 3.840 -0.171 - 3TET C48 93 4.233 3.877 -0.036 - 3TET C49 94 4.356 3.910 0.005 - 3TET C50 95 4.366 3.943 0.145 - 3TET C51 96 4.321 3.855 0.247 - 3TET C52 97 4.327 3.908 0.377 - 3TET C53 98 4.359 4.043 0.410 - 3TET O6 99 4.355 4.072 0.542 - 3TET C54 100 4.337 4.210 0.581 - 3TET C55 101 4.388 4.128 0.300 - 3TET C56 102 4.400 4.078 0.173 - 3TET C57 103 4.267 3.715 0.218 - 3TET C58 104 4.338 3.623 0.137 - 3TET C59 105 4.302 3.495 0.108 - 3TET C60 106 4.188 3.456 0.166 - 3TET C61 107 4.113 3.544 0.244 - 3TET C62 108 4.161 3.671 0.277 - 3TET C63 109 3.978 3.506 0.291 - 3TET N3 110 3.872 3.585 0.227 - 3TET C64 111 3.959 3.518 0.443 - 3TET C65 112 4.460 3.915 -0.081 - 3TET C66 113 4.444 3.871 -0.214 - 3TET H39 114 4.104 3.822 -0.200 - 3TET H40 115 4.145 3.871 0.026 - 3TET H41 116 4.284 3.849 0.457 - 3TET H42 117 4.263 4.266 0.523 - 3TET H43 118 4.434 4.261 0.588 - 3TET H44 119 4.299 4.203 0.684 - 3TET H45 120 4.406 4.232 0.327 - 3TET H46 121 4.419 4.141 0.087 - 3TET H47 122 4.423 3.665 0.084 - 3TET H48 123 4.362 3.432 0.042 - 3TET H49 124 4.148 3.356 0.149 - 3TET H50 125 4.100 3.733 0.342 - 3TET H51 126 3.965 3.400 0.265 - 3TET H52 127 3.850 3.679 0.258 - 3TET H53 128 4.048 3.484 0.494 - 3TET H54 129 3.872 3.454 0.468 - 3TET H55 130 3.933 3.621 0.470 - 3TET H56 131 4.558 3.931 -0.040 - 3TET H57 132 4.524 3.863 -0.286 - 4TET C67 133 3.788 3.547 0.123 - 4TET O7 134 3.789 3.433 0.082 - 4TET C68 135 3.709 3.640 0.041 - 4TET C69 136 3.776 3.758 -0.011 - 4TET C70 137 3.722 3.829 -0.118 - 4TET C71 138 3.591 3.798 -0.165 - 4TET C72 139 3.544 3.878 -0.275 - 4TET C73 140 3.531 4.020 -0.264 - 4TET C74 141 3.494 4.092 -0.383 - 4TET C75 142 3.477 4.029 -0.512 - 4TET O8 143 3.445 4.109 -0.619 - 4TET C76 144 3.445 4.048 -0.754 - 4TET C77 145 3.482 3.881 -0.512 - 4TET C78 146 3.515 3.815 -0.397 - 4TET C79 147 3.560 4.095 -0.140 - 4TET C80 148 3.624 4.224 -0.145 - 4TET C81 149 3.669 4.296 -0.035 - 4TET C82 150 3.641 4.249 0.092 - 4TET C83 151 3.572 4.132 0.106 - 4TET C84 152 3.525 4.054 -0.008 - 4TET C85 153 3.520 4.087 0.238 - 4TET N4 154 3.578 3.960 0.273 - 4TET C86 155 3.367 4.074 0.243 - 4TET C87 156 3.515 3.700 -0.100 - 4TET C88 157 3.575 3.616 0.001 - 4TET H58 158 3.873 3.793 0.025 - 4TET H59 159 3.780 3.908 -0.165 - 4TET H60 160 3.472 4.196 -0.366 - 4TET H61 161 3.544 4.022 -0.791 - 4TET H62 162 3.397 4.115 -0.826 - 4TET H63 163 3.380 3.961 -0.751 - 4TET H64 164 3.469 3.836 -0.610 - 4TET H65 165 3.526 3.707 -0.398 - 4TET H66 166 3.648 4.265 -0.243 - 4TET H67 167 3.722 4.390 -0.049 - 4TET H68 168 3.685 4.306 0.173 - 4TET H69 169 3.474 3.961 0.010 - 4TET H70 170 3.548 4.156 0.318 - 4TET H71 171 3.540 3.878 0.227 - 4TET H72 172 3.336 4.179 0.243 - 4TET H73 173 3.345 4.023 0.337 - 4TET H74 174 3.320 4.019 0.160 - 4TET H75 175 3.418 3.682 -0.144 - 4TET H76 176 3.516 3.539 0.049 - 5CAP C89 177 4.042 3.057 0.985 - 5CAP O9 178 4.065 3.087 0.847 - 5CAP H77 179 3.981 3.142 1.019 - 5CAP H78 180 4.130 3.058 1.050 - 5CAP H79 181 3.994 2.959 0.994 - 6CAP C90 182 3.943 3.957 0.501 - 6CAP C91 183 3.915 4.058 0.387 - 6CAP C92 184 3.991 4.018 0.263 - 6CAP C93 185 3.955 4.190 0.434 - 6CAP O10 186 3.774 4.060 0.355 - 6CAP C94 187 3.712 3.947 0.305 - 6CAP O11 188 3.757 3.835 0.294 - 6CAP H80 189 4.050 3.936 0.504 - 6CAP H81 190 3.898 3.858 0.495 - 6CAP H82 191 3.915 3.999 0.598 - 6CAP H83 192 4.094 4.044 0.290 - 6CAP H84 193 3.960 4.075 0.174 - 6CAP H85 194 3.993 3.912 0.239 - 6CAP H86 195 3.875 4.231 0.496 - 6CAP H87 196 4.047 4.196 0.493 - 6CAP H88 197 3.970 4.259 0.349 - 4.32752 4.32752 4.32752 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 167800.0 - 197 - 1TET C1 1 3.754 2.895 0.687 - 1TET O1 2 3.632 2.876 0.690 - 1TET C2 3 3.828 2.840 0.571 - 1TET C3 4 3.775 2.729 0.499 - 1TET C4 5 3.845 2.681 0.390 - 1TET C5 6 3.969 2.731 0.357 - 1TET C6 7 4.042 2.658 0.251 - 1TET C7 8 4.101 2.731 0.138 - 1TET C8 9 4.173 2.664 0.040 - 1TET C9 10 4.193 2.525 0.041 - 1TET O2 11 4.271 2.468 -0.058 - 1TET C10 12 4.307 2.331 -0.038 - 1TET C11 13 4.147 2.458 0.154 - 1TET C12 14 4.068 2.518 0.257 - 1TET C13 15 4.084 2.879 0.113 - 1TET C14 16 4.188 2.959 0.073 - 1TET C15 17 4.168 3.094 0.044 - 1TET C16 18 4.045 3.150 0.056 - 1TET C17 19 3.931 3.075 0.093 - 1TET C18 20 3.958 2.940 0.119 - 1TET C19 21 3.791 3.133 0.117 - 1TET N1 22 3.750 3.231 0.013 - 1TET C20 23 3.779 3.188 0.261 - 1TET C21 24 4.022 2.845 0.430 - 1TET C22 25 3.946 2.902 0.527 - 1TET H1 26 3.686 2.672 0.526 - 1TET H2 27 3.805 2.594 0.339 - 1TET H3 28 4.224 2.715 -0.042 - 1TET H4 29 4.220 2.266 -0.033 - 1TET H5 30 4.371 2.307 0.048 - 1TET H6 31 4.363 2.310 -0.129 - 1TET H7 32 4.171 2.352 0.163 - 1TET H8 33 4.027 2.456 0.337 - 1TET H9 34 4.288 2.922 0.059 - 1TET H10 35 4.247 3.154 0.003 - 1TET H11 36 4.037 3.258 0.048 - 1TET H12 37 3.876 2.878 0.156 - 1TET H13 38 3.716 3.054 0.113 - 1TET H14 39 3.801 3.319 0.022 - 1TET H15 40 3.856 3.263 0.281 - 1TET H16 41 3.781 3.109 0.336 - 1TET H17 42 3.680 3.234 0.273 - 1TET H18 43 4.115 2.887 0.392 - 1TET H19 44 3.984 2.993 0.574 - 2TET C23 45 3.697 3.192 -0.113 - 2TET O3 46 3.645 3.078 -0.111 - 2TET C24 47 3.695 3.280 -0.225 - 2TET C25 48 3.754 3.409 -0.229 - 2TET C26 49 3.739 3.503 -0.332 - 2TET C27 50 3.659 3.469 -0.446 - 2TET C28 51 3.658 3.550 -0.559 - 2TET C29 52 3.775 3.600 -0.624 - 2TET C30 53 3.757 3.683 -0.744 - 2TET C31 54 3.629 3.713 -0.793 - 2TET O4 55 3.623 3.794 -0.900 - 2TET C32 56 3.505 3.792 -0.994 - 2TET C33 57 3.519 3.668 -0.724 - 2TET C34 58 3.531 3.595 -0.609 - 2TET C35 59 3.915 3.557 -0.595 - 2TET C36 60 3.951 3.418 -0.584 - 2TET C37 61 4.087 3.378 -0.593 - 2TET C38 62 4.194 3.466 -0.612 - 2TET C39 63 4.162 3.602 -0.625 - 2TET C40 64 4.024 3.646 -0.620 - 2TET C41 65 4.276 3.704 -0.645 - 2TET N2 66 4.262 3.811 -0.549 - 2TET C42 67 4.283 3.756 -0.785 - 2TET C43 68 3.600 3.344 -0.451 - 2TET C44 69 3.610 3.252 -0.340 - 2TET H20 70 3.808 3.439 -0.141 - 2TET H21 71 3.796 3.595 -0.337 - 2TET H22 72 3.845 3.724 -0.793 - 2TET H23 73 3.414 3.822 -0.940 - 2TET H24 74 3.488 3.689 -1.025 - 2TET H25 75 3.522 3.853 -1.083 - 2TET H26 76 3.418 3.698 -0.751 - 2TET H27 77 3.447 3.560 -0.552 - 2TET H28 78 3.874 3.344 -0.563 - 2TET H29 79 4.108 3.272 -0.580 - 2TET H30 80 4.297 3.435 -0.605 - 2TET H31 81 4.002 3.752 -0.628 - 2TET H32 82 4.371 3.654 -0.623 - 2TET H33 83 4.170 3.831 -0.511 - 2TET H34 84 4.302 3.668 -0.848 - 2TET H35 85 4.358 3.833 -0.806 - 2TET H36 86 4.189 3.801 -0.818 - 2TET H37 87 3.548 3.319 -0.543 - 2TET H38 88 3.559 3.157 -0.333 - 3TET C45 89 4.371 3.885 -0.500 - 3TET O5 90 4.484 3.858 -0.537 - 3TET C46 91 4.353 3.972 -0.387 - 3TET C47 92 4.226 3.979 -0.319 - 3TET C48 93 4.221 4.047 -0.197 - 3TET C49 94 4.327 4.116 -0.145 - 3TET C50 95 4.314 4.183 -0.012 - 3TET C51 96 4.297 4.109 0.107 - 3TET C52 97 4.273 4.179 0.228 - 3TET C53 98 4.257 4.320 0.236 - 3TET O6 99 4.230 4.381 0.356 - 3TET C54 100 4.223 4.528 0.359 - 3TET C55 101 4.290 4.389 0.116 - 3TET C56 102 4.312 4.321 -0.007 - 3TET C57 103 4.310 3.960 0.107 - 3TET C58 104 4.416 3.894 0.052 - 3TET C59 105 4.419 3.750 0.050 - 3TET C60 106 4.314 3.680 0.104 - 3TET C61 107 4.211 3.746 0.176 - 3TET C62 108 4.210 3.881 0.173 - 3TET C63 109 4.107 3.661 0.244 - 3TET N3 110 3.971 3.700 0.213 - 3TET C64 111 4.117 3.679 0.395 - 3TET C65 112 4.448 4.125 -0.215 - 3TET C66 113 4.463 4.052 -0.337 - 3TET H39 114 4.135 3.929 -0.353 - 3TET H40 115 4.131 4.050 -0.138 - 3TET H41 116 4.272 4.134 0.328 - 3TET H42 117 4.327 4.557 0.372 - 3TET H43 118 4.168 4.558 0.448 - 3TET H44 119 4.173 4.573 0.271 - 3TET H45 120 4.294 4.497 0.110 - 3TET H46 121 4.329 4.375 -0.100 - 3TET H47 122 4.490 3.960 0.010 - 3TET H48 123 4.505 3.698 0.009 - 3TET H49 124 4.320 3.572 0.092 - 3TET H50 125 4.137 3.935 0.233 - 3TET H51 126 4.120 3.553 0.226 - 3TET H52 127 3.955 3.801 0.212 - 3TET H53 128 4.081 3.777 0.427 - 3TET H54 129 4.219 3.663 0.429 - 3TET H55 130 4.065 3.600 0.449 - 3TET H56 131 4.533 4.185 -0.183 - 3TET H57 132 4.557 4.057 -0.391 - 4TET C67 133 3.891 3.626 0.126 - 4TET O7 134 3.913 3.507 0.116 - 4TET C68 135 3.796 3.689 0.037 - 4TET C69 136 3.681 3.618 -0.006 - 4TET C70 137 3.592 3.677 -0.096 - 4TET C71 138 3.613 3.811 -0.137 - 4TET C72 139 3.513 3.882 -0.231 - 4TET C73 140 3.427 3.989 -0.187 - 4TET C74 141 3.335 4.041 -0.280 - 4TET C75 142 3.319 3.987 -0.407 - 4TET O8 143 3.224 4.024 -0.496 - 4TET C76 144 3.094 4.057 -0.439 - 4TET C77 145 3.407 3.887 -0.446 - 4TET C78 146 3.516 3.844 -0.367 - 4TET C79 147 3.437 4.061 -0.055 - 4TET C80 148 3.419 4.202 -0.038 - 4TET C81 149 3.435 4.263 0.089 - 4TET C82 150 3.475 4.185 0.199 - 4TET C83 151 3.493 4.047 0.187 - 4TET C84 152 3.466 3.987 0.061 - 4TET C85 153 3.541 3.972 0.306 - 4TET N4 154 3.678 3.923 0.279 - 4TET C86 155 3.446 3.856 0.331 - 4TET C87 156 3.733 3.868 -0.103 - 4TET C88 157 3.824 3.815 -0.019 - 4TET H58 158 3.658 3.519 0.031 - 4TET H59 159 3.504 3.617 -0.123 - 4TET H60 160 3.275 4.128 -0.252 - 4TET H61 161 3.061 3.973 -0.378 - 4TET H62 162 3.018 4.078 -0.514 - 4TET H63 163 3.101 4.149 -0.380 - 4TET H64 164 3.385 3.836 -0.540 - 4TET H65 165 3.591 3.773 -0.401 - 4TET H66 166 3.404 4.268 -0.123 - 4TET H67 167 3.433 4.371 0.094 - 4TET H68 168 3.492 4.247 0.287 - 4TET H69 169 3.469 3.879 0.051 - 4TET H70 170 3.534 4.032 0.397 - 4TET H71 171 3.686 3.890 0.184 - 4TET H72 172 3.343 3.891 0.333 - 4TET H73 173 3.481 3.797 0.417 - 4TET H74 174 3.447 3.784 0.247 - 4TET H75 175 3.758 3.967 -0.141 - 4TET H76 176 3.913 3.873 0.001 - 5CAP C89 177 3.734 3.018 0.887 - 5CAP O9 178 3.816 2.972 0.775 - 5CAP H77 179 3.699 2.935 0.949 - 5CAP H78 180 3.652 3.080 0.851 - 5CAP H79 181 3.796 3.081 0.952 - 6CAP C90 182 3.834 4.217 0.606 - 6CAP C91 183 3.886 4.147 0.477 - 6CAP C92 184 4.012 4.077 0.520 - 6CAP C93 185 3.909 4.250 0.367 - 6CAP O10 186 3.776 4.060 0.442 - 6CAP C94 187 3.782 3.987 0.329 - 6CAP O11 188 3.888 3.972 0.264 - 6CAP H80 189 3.906 4.288 0.647 - 6CAP H81 190 3.819 4.145 0.687 - 6CAP H82 191 3.739 4.271 0.593 - 6CAP H83 192 4.064 4.145 0.590 - 6CAP H84 193 4.076 4.061 0.434 - 6CAP H85 194 3.996 3.982 0.572 - 6CAP H86 195 3.960 4.212 0.278 - 6CAP H87 196 3.811 4.288 0.334 - 6CAP H88 197 3.974 4.331 0.401 - 4.31637 4.31637 4.31637 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168000.0 - 197 - 1TET C1 1 3.763 2.925 0.663 - 1TET O1 2 3.796 3.037 0.705 - 1TET C2 3 3.852 2.858 0.563 - 1TET C3 4 3.972 2.916 0.531 - 1TET C4 5 4.057 2.855 0.442 - 1TET C5 6 4.025 2.737 0.374 - 1TET C6 7 4.124 2.684 0.281 - 1TET C7 8 4.184 2.754 0.175 - 1TET C8 9 4.279 2.684 0.095 - 1TET C9 10 4.313 2.555 0.114 - 1TET O2 11 4.407 2.505 0.033 - 1TET C10 12 4.387 2.367 -0.012 - 1TET C11 13 4.252 2.479 0.215 - 1TET C12 14 4.162 2.542 0.301 - 1TET C13 15 4.135 2.886 0.138 - 1TET C14 16 4.229 2.982 0.086 - 1TET C15 17 4.191 3.110 0.052 - 1TET C16 18 4.063 3.151 0.055 - 1TET C17 19 3.965 3.063 0.110 - 1TET C18 20 3.998 2.935 0.138 - 1TET C19 21 3.828 3.118 0.133 - 1TET N1 22 3.784 3.196 0.020 - 1TET C20 23 3.822 3.202 0.268 - 1TET C21 24 3.903 2.672 0.409 - 1TET C22 25 3.822 2.737 0.504 - 1TET H1 26 3.998 3.013 0.569 - 1TET H2 27 4.153 2.899 0.416 - 1TET H3 28 4.323 2.737 0.011 - 1TET H4 29 4.457 2.345 -0.093 - 1TET H5 30 4.282 2.353 -0.043 - 1TET H6 31 4.402 2.296 0.069 - 1TET H7 32 4.279 2.376 0.238 - 1TET H8 33 4.108 2.484 0.375 - 1TET H9 34 4.334 2.957 0.085 - 1TET H10 35 4.267 3.175 0.008 - 1TET H11 36 4.034 3.250 0.023 - 1TET H12 37 3.917 2.873 0.175 - 1TET H13 38 3.761 3.035 0.158 - 1TET H14 39 3.799 3.297 0.022 - 1TET H15 40 3.886 3.152 0.341 - 1TET H16 41 3.719 3.208 0.305 - 1TET H17 42 3.863 3.303 0.258 - 1TET H18 43 3.880 2.575 0.365 - 1TET H19 44 3.727 2.689 0.526 - 2TET C23 45 3.741 3.141 -0.095 - 2TET O3 46 3.721 3.021 -0.091 - 2TET C24 47 3.727 3.224 -0.217 - 2TET C25 48 3.772 3.353 -0.234 - 2TET C26 49 3.752 3.430 -0.351 - 2TET C27 50 3.690 3.367 -0.466 - 2TET C28 51 3.657 3.434 -0.596 - 2TET C29 52 3.748 3.519 -0.665 - 2TET C30 53 3.706 3.589 -0.781 - 2TET C31 54 3.580 3.571 -0.837 - 2TET O4 55 3.547 3.638 -0.952 - 2TET C32 56 3.644 3.695 -1.045 - 2TET C33 57 3.488 3.491 -0.762 - 2TET C34 58 3.528 3.418 -0.648 - 2TET C35 59 3.893 3.529 -0.629 - 2TET C36 60 3.968 3.415 -0.598 - 2TET C37 61 4.110 3.427 -0.593 - 2TET C38 62 4.177 3.546 -0.615 - 2TET C39 63 4.101 3.660 -0.640 - 2TET C40 64 3.962 3.651 -0.647 - 2TET C41 65 4.180 3.789 -0.668 - 2TET N2 66 4.186 3.866 -0.543 - 2TET C42 67 4.120 3.863 -0.794 - 2TET C43 68 3.647 3.238 -0.451 - 2TET C44 69 3.667 3.169 -0.328 - 2TET H20 70 3.806 3.413 -0.150 - 2TET H21 71 3.782 3.535 -0.355 - 2TET H22 72 3.782 3.648 -0.829 - 2TET H23 73 3.726 3.627 -1.072 - 2TET H24 74 3.691 3.786 -1.009 - 2TET H25 75 3.588 3.724 -1.134 - 2TET H26 76 3.385 3.482 -0.793 - 2TET H27 77 3.458 3.359 -0.591 - 2TET H28 78 3.924 3.317 -0.587 - 2TET H29 79 4.173 3.342 -0.567 - 2TET H30 80 4.285 3.553 -0.607 - 2TET H31 81 3.909 3.743 -0.671 - 2TET H32 82 4.279 3.754 -0.697 - 2TET H33 83 4.130 3.830 -0.465 - 2TET H34 84 4.032 3.922 -0.770 - 2TET H35 85 4.102 3.792 -0.874 - 2TET H36 86 4.195 3.940 -0.819 - 2TET H37 87 3.598 3.182 -0.531 - 2TET H38 88 3.640 3.063 -0.325 - 3TET C45 89 4.287 3.957 -0.512 - 3TET O5 90 4.376 3.976 -0.591 - 3TET C46 91 4.313 3.999 -0.372 - 3TET C47 92 4.215 3.971 -0.273 - 3TET C48 93 4.245 4.001 -0.141 - 3TET C49 94 4.358 4.071 -0.101 - 3TET C50 95 4.375 4.115 0.042 - 3TET C51 96 4.349 4.035 0.153 - 3TET C52 97 4.349 4.092 0.279 - 3TET C53 98 4.374 4.228 0.299 - 3TET O6 99 4.383 4.280 0.425 - 3TET C54 100 4.349 4.211 0.544 - 3TET C55 101 4.397 4.310 0.189 - 3TET C56 102 4.396 4.254 0.062 - 3TET C57 103 4.317 3.885 0.148 - 3TET C58 104 4.415 3.803 0.094 - 3TET C59 105 4.392 3.667 0.084 - 3TET C60 106 4.267 3.615 0.124 - 3TET C61 107 4.168 3.690 0.174 - 3TET C62 108 4.192 3.826 0.190 - 3TET C63 109 4.041 3.625 0.221 - 3TET N3 110 3.933 3.700 0.160 - 3TET C64 111 4.033 3.619 0.376 - 3TET C65 112 4.451 4.103 -0.203 - 3TET C66 113 4.431 4.065 -0.336 - 3TET H39 114 4.121 3.925 -0.303 - 3TET H40 115 4.165 3.981 -0.071 - 3TET H41 116 4.325 4.017 0.353 - 3TET H42 117 4.239 4.205 0.542 - 3TET H43 118 4.377 4.264 0.636 - 3TET H44 119 4.387 4.109 0.556 - 3TET H45 120 4.435 4.411 0.193 - 3TET H46 121 4.403 4.316 -0.027 - 3TET H47 122 4.508 3.845 0.056 - 3TET H48 123 4.473 3.606 0.046 - 3TET H49 124 4.258 3.507 0.114 - 3TET H50 125 4.118 3.890 0.237 - 3TET H51 126 4.044 3.520 0.189 - 3TET H52 127 3.922 3.801 0.177 - 3TET H53 128 4.113 3.551 0.407 - 3TET H54 129 3.936 3.585 0.412 - 3TET H55 130 4.057 3.718 0.413 - 3TET H56 131 4.536 4.164 -0.173 - 3TET H57 132 4.504 4.083 -0.415 - 4TET C67 133 3.833 3.637 0.081 - 4TET O7 134 3.831 3.513 0.067 - 4TET C68 135 3.733 3.723 0.013 - 4TET C69 136 3.618 3.660 -0.039 - 4TET C70 137 3.508 3.732 -0.096 - 4TET C71 138 3.523 3.879 -0.101 - 4TET C72 139 3.420 3.961 -0.166 - 4TET C73 140 3.386 4.089 -0.127 - 4TET C74 141 3.294 4.167 -0.204 - 4TET C75 142 3.232 4.122 -0.323 - 4TET O8 143 3.142 4.207 -0.382 - 4TET C76 144 3.057 4.143 -0.480 - 4TET C77 145 3.267 3.994 -0.353 - 4TET C78 146 3.362 3.916 -0.287 - 4TET C79 147 3.432 4.156 -0.005 - 4TET C80 148 3.470 4.286 -0.010 - 4TET C81 149 3.506 4.347 0.112 - 4TET C82 150 3.515 4.278 0.231 - 4TET C83 151 3.488 4.141 0.232 - 4TET C84 152 3.434 4.084 0.118 - 4TET C85 153 3.516 4.070 0.360 - 4TET N4 154 3.631 3.983 0.330 - 4TET C86 155 3.402 3.981 0.407 - 4TET C87 156 3.644 3.935 -0.062 - 4TET C88 157 3.747 3.860 -0.005 - 4TET H58 158 3.609 3.552 -0.037 - 4TET H59 159 3.421 3.683 -0.136 - 4TET H60 160 3.263 4.263 -0.167 - 4TET H61 161 2.978 4.211 -0.514 - 4TET H62 162 3.005 4.062 -0.426 - 4TET H63 163 3.106 4.095 -0.564 - 4TET H64 164 3.241 3.949 -0.450 - 4TET H65 165 3.385 3.818 -0.326 - 4TET H66 166 3.476 4.344 -0.101 - 4TET H67 167 3.541 4.450 0.109 - 4TET H68 168 3.554 4.334 0.316 - 4TET H69 169 3.399 3.982 0.115 - 4TET H70 170 3.549 4.137 0.438 - 4TET H71 171 3.623 3.887 0.297 - 4TET H72 172 3.314 4.042 0.435 - 4TET H73 173 3.437 3.929 0.496 - 4TET H74 174 3.367 3.909 0.333 - 4TET H75 175 3.657 4.041 -0.082 - 4TET H76 176 3.842 3.902 0.027 - 5CAP C89 177 3.558 2.921 0.785 - 5CAP O9 178 3.656 2.852 0.708 - 5CAP H77 179 3.520 3.010 0.734 - 5CAP H78 180 3.603 2.947 0.880 - 5CAP H79 181 3.471 2.861 0.811 - 6CAP C90 182 4.012 4.207 0.409 - 6CAP C91 183 3.901 4.230 0.305 - 6CAP C92 184 3.961 4.193 0.163 - 6CAP C93 185 3.881 4.382 0.313 - 6CAP O10 186 3.778 4.168 0.320 - 6CAP C94 187 3.757 4.034 0.325 - 6CAP O11 188 3.842 3.948 0.325 - 6CAP H80 189 4.100 4.269 0.384 - 6CAP H81 190 4.039 4.101 0.403 - 6CAP H82 191 3.980 4.221 0.512 - 6CAP H83 192 3.981 4.086 0.165 - 6CAP H84 193 4.056 4.243 0.143 - 6CAP H85 194 3.883 4.220 0.091 - 6CAP H86 195 3.876 4.416 0.417 - 6CAP H87 196 3.967 4.433 0.270 - 6CAP H88 197 3.789 4.415 0.262 - 4.32498 4.32498 4.32498 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168200.0 - 197 - 1TET C1 1 3.815 2.886 0.701 - 1TET O1 2 3.706 2.849 0.743 - 1TET C2 3 3.869 2.828 0.571 - 1TET C3 4 3.794 2.734 0.501 - 1TET C4 5 3.841 2.671 0.382 - 1TET C5 6 3.962 2.711 0.323 - 1TET C6 7 4.022 2.638 0.205 - 1TET C7 8 4.075 2.714 0.098 - 1TET C8 9 4.129 2.641 -0.011 - 1TET C9 10 4.116 2.504 -0.015 - 1TET O2 11 4.160 2.431 -0.122 - 1TET C10 12 4.134 2.488 -0.249 - 1TET C11 13 4.070 2.435 0.093 - 1TET C12 14 4.020 2.502 0.202 - 1TET C13 15 4.079 2.862 0.093 - 1TET C14 16 4.193 2.931 0.053 - 1TET C15 17 4.199 3.072 0.050 - 1TET C16 18 4.086 3.146 0.085 - 1TET C17 19 3.967 3.082 0.124 - 1TET C18 20 3.964 2.943 0.124 - 1TET C19 21 3.835 3.148 0.153 - 1TET N1 22 3.802 3.234 0.043 - 1TET C20 23 3.824 3.213 0.292 - 1TET C21 24 4.042 2.800 0.399 - 1TET C22 25 3.989 2.865 0.517 - 1TET H1 26 3.702 2.689 0.536 - 1TET H2 27 3.780 2.596 0.333 - 1TET H3 28 4.174 2.693 -0.095 - 1TET H4 29 4.027 2.504 -0.264 - 1TET H5 30 4.169 2.411 -0.318 - 1TET H6 31 4.182 2.584 -0.272 - 1TET H7 32 4.076 2.326 0.093 - 1TET H8 33 3.977 2.454 0.290 - 1TET H9 34 4.278 2.869 0.027 - 1TET H10 35 4.291 3.122 0.019 - 1TET H11 36 4.094 3.255 0.088 - 1TET H12 37 3.871 2.902 0.163 - 1TET H13 38 3.756 3.071 0.159 - 1TET H14 39 3.841 3.329 0.052 - 1TET H15 40 3.897 3.293 0.309 - 1TET H16 41 3.848 3.137 0.367 - 1TET H17 42 3.722 3.251 0.304 - 1TET H18 43 4.137 2.841 0.366 - 1TET H19 44 4.051 2.934 0.574 - 2TET C23 45 3.741 3.197 -0.077 - 2TET O3 46 3.694 3.082 -0.087 - 2TET C24 47 3.725 3.286 -0.195 - 2TET C25 48 3.802 3.398 -0.219 - 2TET C26 49 3.788 3.477 -0.336 - 2TET C27 50 3.693 3.437 -0.438 - 2TET C28 51 3.679 3.505 -0.568 - 2TET C29 52 3.794 3.543 -0.648 - 2TET C30 53 3.762 3.605 -0.772 - 2TET C31 54 3.629 3.625 -0.818 - 2TET O4 55 3.605 3.683 -0.943 - 2TET C32 56 3.476 3.680 -1.008 - 2TET C33 57 3.522 3.591 -0.731 - 2TET C34 58 3.545 3.527 -0.611 - 2TET C35 59 3.935 3.525 -0.608 - 2TET C36 60 3.980 3.399 -0.570 - 2TET C37 61 4.113 3.378 -0.531 - 2TET C38 62 4.205 3.484 -0.555 - 2TET C39 63 4.163 3.609 -0.599 - 2TET C40 64 4.028 3.634 -0.611 - 2TET C41 65 4.266 3.717 -0.628 - 2TET N2 66 4.262 3.817 -0.524 - 2TET C42 67 4.240 3.802 -0.758 - 2TET C43 68 3.611 3.327 -0.410 - 2TET C44 69 3.629 3.253 -0.295 - 2TET H20 70 3.883 3.424 -0.151 - 2TET H21 71 3.840 3.568 -0.361 - 2TET H22 72 3.832 3.640 -0.848 - 2TET H23 73 3.411 3.759 -0.971 - 2TET H24 74 3.434 3.580 -1.006 - 2TET H25 75 3.499 3.698 -1.115 - 2TET H26 76 3.423 3.615 -0.765 - 2TET H27 77 3.464 3.493 -0.546 - 2TET H28 78 3.913 3.314 -0.561 - 2TET H29 79 4.141 3.286 -0.484 - 2TET H30 80 4.312 3.473 -0.550 - 2TET H31 81 3.989 3.733 -0.633 - 2TET H32 82 4.361 3.664 -0.640 - 2TET H33 83 4.175 3.836 -0.475 - 2TET H34 84 4.230 3.742 -0.848 - 2TET H35 85 4.311 3.882 -0.780 - 2TET H36 86 4.146 3.858 -0.745 - 2TET H37 87 3.542 3.287 -0.483 - 2TET H38 88 3.572 3.160 -0.288 - 3TET C45 89 4.369 3.884 -0.469 - 3TET O5 90 4.475 3.878 -0.536 - 3TET C46 91 4.355 3.973 -0.353 - 3TET C47 92 4.258 3.933 -0.257 - 3TET C48 93 4.247 4.004 -0.136 - 3TET C49 94 4.336 4.116 -0.109 - 3TET C50 95 4.334 4.185 0.015 - 3TET C51 96 4.308 4.125 0.139 - 3TET C52 97 4.279 4.210 0.249 - 3TET C53 98 4.286 4.351 0.252 - 3TET O6 99 4.270 4.418 0.373 - 3TET C54 100 4.257 4.563 0.371 - 3TET C55 101 4.322 4.406 0.131 - 3TET C56 102 4.337 4.329 0.015 - 3TET C57 103 4.305 3.979 0.152 - 3TET C58 104 4.408 3.897 0.107 - 3TET C59 105 4.411 3.760 0.117 - 3TET C60 106 4.309 3.692 0.173 - 3TET C61 107 4.199 3.765 0.217 - 3TET C62 108 4.197 3.907 0.206 - 3TET C63 109 4.084 3.686 0.279 - 3TET N3 110 3.960 3.711 0.212 - 3TET C64 111 4.061 3.709 0.432 - 3TET C65 112 4.426 4.159 -0.209 - 3TET C66 113 4.439 4.080 -0.328 - 3TET H39 114 4.196 3.845 -0.273 - 3TET H40 115 4.169 3.972 -0.067 - 3TET H41 116 4.257 4.157 0.341 - 3TET H42 117 4.352 4.614 0.347 - 3TET H43 118 4.227 4.603 0.468 - 3TET H44 119 4.180 4.600 0.303 - 3TET H45 120 4.334 4.513 0.128 - 3TET H46 121 4.356 4.389 -0.075 - 3TET H47 122 4.492 3.951 0.066 - 3TET H48 123 4.501 3.706 0.091 - 3TET H49 124 4.309 3.584 0.184 - 3TET H50 125 4.112 3.949 0.257 - 3TET H51 126 4.115 3.582 0.265 - 3TET H52 127 3.915 3.801 0.229 - 3TET H53 128 4.027 3.810 0.455 - 3TET H54 129 4.154 3.684 0.483 - 3TET H55 130 3.980 3.646 0.470 - 3TET H56 131 4.497 4.239 -0.192 - 3TET H57 132 4.513 4.101 -0.404 - 4TET C67 133 3.897 3.626 0.122 - 4TET O7 134 3.927 3.507 0.110 - 4TET C68 135 3.788 3.679 0.032 - 4TET C69 136 3.674 3.609 0.005 - 4TET C70 137 3.563 3.655 -0.068 - 4TET C71 138 3.581 3.785 -0.124 - 4TET C72 139 3.479 3.835 -0.220 - 4TET C73 140 3.419 3.963 -0.216 - 4TET C74 141 3.328 4.002 -0.321 - 4TET C75 142 3.292 3.914 -0.426 - 4TET O8 143 3.200 3.945 -0.526 - 4TET C76 144 3.182 4.080 -0.558 - 4TET C77 145 3.339 3.791 -0.420 - 4TET C78 146 3.432 3.746 -0.321 - 4TET C79 147 3.448 4.062 -0.108 - 4TET C80 148 3.483 4.193 -0.148 - 4TET C81 149 3.539 4.289 -0.062 - 4TET C82 150 3.557 4.248 0.069 - 4TET C83 151 3.514 4.122 0.114 - 4TET C84 152 3.464 4.025 0.026 - 4TET C85 153 3.528 4.083 0.264 - 4TET N4 154 3.630 3.985 0.273 - 4TET C86 155 3.396 4.022 0.313 - 4TET C87 156 3.693 3.859 -0.095 - 4TET C88 157 3.798 3.808 -0.013 - 4TET H58 158 3.669 3.507 0.045 - 4TET H59 159 3.474 3.594 -0.080 - 4TET H60 160 3.276 4.097 -0.316 - 4TET H61 161 3.117 4.092 -0.644 - 4TET H62 162 3.274 4.134 -0.575 - 4TET H63 163 3.135 4.129 -0.472 - 4TET H64 164 3.304 3.714 -0.489 - 4TET H65 165 3.456 3.639 -0.320 - 4TET H66 166 3.480 4.220 -0.254 - 4TET H67 167 3.579 4.380 -0.103 - 4TET H68 168 3.604 4.312 0.142 - 4TET H69 169 3.441 3.924 0.057 - 4TET H70 170 3.554 4.173 0.319 - 4TET H71 171 3.622 3.896 0.223 - 4TET H72 172 3.365 3.928 0.265 - 4TET H73 173 3.314 4.095 0.303 - 4TET H74 174 3.403 3.990 0.418 - 4TET H75 175 3.718 3.951 -0.146 - 4TET H76 176 3.888 3.865 0.004 - 5CAP C89 177 3.874 2.999 0.905 - 5CAP O9 178 3.907 2.962 0.770 - 5CAP H77 179 3.878 2.915 0.976 - 5CAP H78 180 3.771 3.034 0.902 - 5CAP H79 181 3.939 3.077 0.945 - 6CAP C90 182 3.824 4.286 0.575 - 6CAP C91 183 3.854 4.147 0.515 - 6CAP C92 184 3.859 4.042 0.628 - 6CAP C93 185 3.992 4.148 0.450 - 6CAP O10 186 3.747 4.120 0.430 - 6CAP C94 187 3.745 4.009 0.345 - 6CAP O11 188 3.821 3.915 0.341 - 6CAP H80 189 3.884 4.297 0.667 - 6CAP H81 190 3.717 4.299 0.586 - 6CAP H82 191 3.860 4.359 0.502 - 6CAP H83 192 3.934 4.069 0.704 - 6CAP H84 193 3.888 3.943 0.592 - 6CAP H85 194 3.759 4.038 0.672 - 6CAP H86 195 4.070 4.178 0.520 - 6CAP H87 196 4.021 4.052 0.407 - 6CAP H88 197 3.993 4.219 0.366 - 4.33738 4.33738 4.33738 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168400.0 - 197 - 1TET C1 1 4.108 2.446 0.619 - 1TET O1 2 4.131 2.325 0.615 - 1TET C2 3 4.123 2.533 0.498 - 1TET C3 4 4.175 2.480 0.375 - 1TET C4 5 4.188 2.562 0.263 - 1TET C5 6 4.162 2.699 0.271 - 1TET C6 7 4.184 2.788 0.152 - 1TET C7 8 4.094 2.888 0.107 - 1TET C8 9 4.130 2.976 0.006 - 1TET C9 10 4.248 2.968 -0.063 - 1TET O2 11 4.268 3.054 -0.168 - 1TET C10 12 4.406 3.080 -0.221 - 1TET C11 13 4.340 2.866 -0.014 - 1TET C12 14 4.308 2.770 0.088 - 1TET C13 15 3.964 2.906 0.169 - 1TET C14 16 3.881 2.796 0.193 - 1TET C15 17 3.756 2.813 0.249 - 1TET C16 18 3.700 2.940 0.266 - 1TET C17 19 3.779 3.049 0.241 - 1TET C18 20 3.909 3.039 0.190 - 1TET C19 21 3.723 3.189 0.250 - 1TET N1 22 3.703 3.246 0.115 - 1TET C20 23 3.815 3.284 0.323 - 1TET C21 24 4.112 2.755 0.385 - 1TET C22 25 4.089 2.669 0.491 - 1TET H1 26 4.196 2.374 0.364 - 1TET H2 27 4.226 2.519 0.171 - 1TET H3 28 4.077 3.063 -0.031 - 1TET H4 29 4.456 2.989 -0.258 - 1TET H5 30 4.470 3.120 -0.142 - 1TET H6 31 4.404 3.148 -0.307 - 1TET H7 32 4.433 2.848 -0.068 - 1TET H8 33 4.389 2.702 0.108 - 1TET H9 34 3.914 2.695 0.175 - 1TET H10 35 3.702 2.721 0.264 - 1TET H11 36 3.600 2.941 0.308 - 1TET H12 37 3.962 3.123 0.147 - 1TET H13 38 3.627 3.193 0.303 - 1TET H14 39 3.755 3.333 0.101 - 1TET H15 40 3.917 3.293 0.283 - 1TET H16 41 3.827 3.252 0.427 - 1TET H17 42 3.766 3.381 0.326 - 1TET H18 43 4.075 2.857 0.389 - 1TET H19 44 4.038 2.718 0.573 - 2TET C23 45 3.598 3.213 0.032 - 2TET O3 46 3.516 3.128 0.071 - 2TET C24 47 3.586 3.272 -0.105 - 2TET C25 48 3.675 3.375 -0.138 - 2TET C26 49 3.673 3.436 -0.265 - 2TET C27 50 3.581 3.395 -0.361 - 2TET C28 51 3.565 3.468 -0.488 - 2TET C29 52 3.680 3.525 -0.561 - 2TET C30 53 3.650 3.617 -0.665 - 2TET C31 54 3.519 3.636 -0.713 - 2TET O4 55 3.506 3.730 -0.807 - 2TET C32 56 3.406 3.699 -0.908 - 2TET C33 57 3.406 3.586 -0.643 - 2TET C34 58 3.431 3.506 -0.530 - 2TET C35 59 3.826 3.490 -0.534 - 2TET C36 60 3.841 3.351 -0.518 - 2TET C37 61 3.970 3.305 -0.494 - 2TET C38 62 4.075 3.391 -0.489 - 2TET C39 63 4.062 3.527 -0.516 - 2TET C40 64 3.929 3.579 -0.531 - 2TET C41 65 4.191 3.604 -0.531 - 2TET N2 66 4.204 3.708 -0.436 - 2TET C42 67 4.184 3.675 -0.663 - 2TET C43 68 3.494 3.288 -0.327 - 2TET C44 69 3.494 3.228 -0.203 - 2TET H20 70 3.749 3.414 -0.070 - 2TET H21 71 3.740 3.519 -0.282 - 2TET H22 72 3.730 3.662 -0.721 - 2TET H23 73 3.303 3.715 -0.877 - 2TET H24 74 3.419 3.598 -0.948 - 2TET H25 75 3.423 3.766 -0.992 - 2TET H26 76 3.304 3.620 -0.656 - 2TET H27 77 3.346 3.472 -0.471 - 2TET H28 78 3.760 3.283 -0.537 - 2TET H29 79 3.987 3.198 -0.480 - 2TET H30 80 4.179 3.370 -0.473 - 2TET H31 81 3.919 3.684 -0.555 - 2TET H32 82 4.279 3.540 -0.538 - 2TET H33 83 4.122 3.741 -0.386 - 2TET H34 84 4.092 3.732 -0.675 - 2TET H35 85 4.195 3.604 -0.744 - 2TET H36 86 4.260 3.754 -0.668 - 2TET H37 87 3.424 3.251 -0.401 - 2TET H38 88 3.420 3.151 -0.182 - 3TET C45 89 4.323 3.760 -0.389 - 3TET O5 90 4.429 3.723 -0.444 - 3TET C46 91 4.329 3.838 -0.264 - 3TET C47 92 4.211 3.855 -0.192 - 3TET C48 93 4.221 3.919 -0.065 - 3TET C49 94 4.337 3.984 -0.019 - 3TET C50 95 4.341 4.066 0.105 - 3TET C51 96 4.286 4.014 0.227 - 3TET C52 97 4.287 4.088 0.342 - 3TET C53 98 4.345 4.220 0.344 - 3TET O6 99 4.338 4.288 0.464 - 3TET C54 100 4.401 4.418 0.481 - 3TET C55 101 4.389 4.269 0.219 - 3TET C56 102 4.389 4.194 0.101 - 3TET C57 103 4.248 3.871 0.231 - 3TET C58 104 4.347 3.767 0.219 - 3TET C59 105 4.309 3.637 0.238 - 3TET C60 106 4.174 3.604 0.261 - 3TET C61 107 4.078 3.702 0.274 - 3TET C62 108 4.117 3.836 0.256 - 3TET C63 109 3.931 3.674 0.310 - 3TET N3 110 3.846 3.735 0.207 - 3TET C64 111 3.897 3.723 0.443 - 3TET C65 112 4.452 3.967 -0.098 - 3TET C66 113 4.451 3.889 -0.211 - 3TET H39 114 4.112 3.826 -0.225 - 3TET H40 115 4.130 3.936 -0.009 - 3TET H41 116 4.247 4.048 0.433 - 3TET H42 117 4.503 4.419 0.442 - 3TET H43 118 4.404 4.448 0.586 - 3TET H44 119 4.346 4.491 0.420 - 3TET H45 120 4.416 4.373 0.209 - 3TET H46 121 4.420 4.240 0.008 - 3TET H47 122 4.446 3.788 0.178 - 3TET H48 123 4.391 3.566 0.226 - 3TET H49 124 4.138 3.502 0.264 - 3TET H50 125 4.044 3.916 0.255 - 3TET H51 126 3.904 3.568 0.306 - 3TET H52 127 3.846 3.837 0.203 - 3TET H53 128 3.907 3.831 0.455 - 3TET H54 129 3.962 3.669 0.514 - 3TET H55 130 3.795 3.694 0.466 - 3TET H56 131 4.541 4.015 -0.059 - 3TET H57 132 4.548 3.879 -0.260 - 4TET C67 133 3.772 3.669 0.114 - 4TET O7 134 3.749 3.550 0.125 - 4TET C68 135 3.707 3.744 0.002 - 4TET C69 136 3.763 3.858 -0.048 - 4TET C70 137 3.716 3.929 -0.157 - 4TET C71 138 3.600 3.879 -0.218 - 4TET C72 139 3.535 3.944 -0.322 - 4TET C73 140 3.516 4.085 -0.329 - 4TET C74 141 3.465 4.145 -0.446 - 4TET C75 142 3.416 4.067 -0.552 - 4TET O8 143 3.363 4.118 -0.665 - 4TET C76 144 3.436 4.108 -0.785 - 4TET C77 145 3.435 3.928 -0.547 - 4TET C78 146 3.492 3.866 -0.433 - 4TET C79 147 3.550 4.172 -0.217 - 4TET C80 148 3.640 4.280 -0.239 - 4TET C81 149 3.674 4.368 -0.137 - 4TET C82 150 3.622 4.350 -0.008 - 4TET C83 151 3.541 4.238 0.018 - 4TET C84 152 3.506 4.154 -0.089 - 4TET C85 153 3.493 4.211 0.166 - 4TET N4 154 3.579 4.107 0.207 - 4TET C86 155 3.346 4.172 0.184 - 4TET C87 156 3.540 3.760 -0.167 - 4TET C88 157 3.594 3.695 -0.062 - 4TET H58 158 3.849 3.900 0.004 - 4TET H59 159 3.762 4.022 -0.192 - 4TET H60 160 3.469 4.254 -0.450 - 4TET H61 161 3.471 4.005 -0.793 - 4TET H62 162 3.525 4.170 -0.781 - 4TET H63 163 3.377 4.130 -0.875 - 4TET H64 164 3.397 3.859 -0.622 - 4TET H65 165 3.489 3.758 -0.423 - 4TET H66 166 3.677 4.295 -0.340 - 4TET H67 167 3.744 4.450 -0.154 - 4TET H68 168 3.658 4.422 0.065 - 4TET H69 169 3.450 4.065 -0.062 - 4TET H70 170 3.507 4.299 0.231 - 4TET H71 171 3.565 4.009 0.183 - 4TET H72 172 3.281 4.259 0.166 - 4TET H73 173 3.325 4.146 0.287 - 4TET H74 174 3.327 4.081 0.127 - 4TET H75 175 3.452 3.710 -0.204 - 4TET H76 176 3.541 3.609 -0.022 - 5CAP C89 177 4.056 2.428 0.851 - 5CAP O9 178 4.057 2.506 0.729 - 5CAP H77 179 4.023 2.483 0.939 - 5CAP H78 180 4.148 2.375 0.878 - 5CAP H79 181 3.977 2.353 0.837 - 6CAP C90 182 3.937 4.166 0.453 - 6CAP C91 183 3.887 4.259 0.346 - 6CAP C92 184 3.969 4.250 0.218 - 6CAP C93 185 3.897 4.407 0.396 - 6CAP O10 186 3.748 4.239 0.316 - 6CAP C94 187 3.700 4.120 0.262 - 6CAP O11 188 3.754 4.013 0.271 - 6CAP H80 189 3.955 4.067 0.411 - 6CAP H81 190 3.864 4.148 0.533 - 6CAP H82 191 4.027 4.212 0.496 - 6CAP H83 192 4.072 4.273 0.243 - 6CAP H84 193 3.933 4.323 0.145 - 6CAP H85 194 3.967 4.150 0.173 - 6CAP H86 195 3.998 4.438 0.426 - 6CAP H87 196 3.856 4.475 0.320 - 6CAP H88 197 3.844 4.418 0.491 - 4.31621 4.31621 4.31621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168600.0 - 197 - 1TET C1 1 3.843 2.855 0.698 - 1TET O1 2 3.770 2.777 0.754 - 1TET C2 3 3.921 2.812 0.585 - 1TET C3 4 3.876 2.700 0.513 - 1TET C4 5 3.947 2.662 0.395 - 1TET C5 6 4.057 2.729 0.349 - 1TET C6 7 4.120 2.677 0.226 - 1TET C7 8 4.159 2.766 0.119 - 1TET C8 9 4.236 2.713 0.010 - 1TET C9 10 4.261 2.579 0.000 - 1TET O2 11 4.351 2.549 -0.097 - 1TET C10 12 4.391 2.413 -0.105 - 1TET C11 13 4.212 2.491 0.097 - 1TET C12 14 4.142 2.539 0.207 - 1TET C13 15 4.131 2.913 0.114 - 1TET C14 16 4.228 3.008 0.094 - 1TET C15 17 4.198 3.152 0.100 - 1TET C16 18 4.066 3.199 0.118 - 1TET C17 19 3.968 3.096 0.145 - 1TET C18 20 4.002 2.961 0.145 - 1TET C19 21 3.819 3.127 0.158 - 1TET N1 22 3.781 3.208 0.041 - 1TET C20 23 3.798 3.198 0.291 - 1TET C21 24 4.101 2.840 0.419 - 1TET C22 25 4.039 2.877 0.540 - 1TET H1 26 3.789 2.640 0.536 - 1TET H2 27 3.912 2.574 0.341 - 1TET H3 28 4.279 2.778 -0.066 - 1TET H4 29 4.424 2.388 -0.206 - 1TET H5 30 4.310 2.343 -0.084 - 1TET H6 31 4.476 2.397 -0.038 - 1TET H7 32 4.234 2.385 0.106 - 1TET H8 33 4.099 2.472 0.281 - 1TET H9 34 4.332 2.977 0.086 - 1TET H10 35 4.275 3.229 0.096 - 1TET H11 36 4.038 3.304 0.117 - 1TET H12 37 3.924 2.886 0.154 - 1TET H13 38 3.761 3.033 0.161 - 1TET H14 39 3.827 3.296 0.018 - 1TET H15 40 3.854 3.291 0.281 - 1TET H16 41 3.838 3.132 0.368 - 1TET H17 42 3.690 3.208 0.312 - 1TET H18 43 4.195 2.885 0.390 - 1TET H19 44 4.089 2.956 0.595 - 2TET C23 45 3.700 3.161 -0.059 - 2TET O3 46 3.635 3.058 -0.048 - 2TET C24 47 3.678 3.248 -0.180 - 2TET C25 48 3.759 3.361 -0.203 - 2TET C26 49 3.735 3.444 -0.312 - 2TET C27 50 3.634 3.413 -0.408 - 2TET C28 51 3.597 3.508 -0.523 - 2TET C29 52 3.691 3.555 -0.610 - 2TET C30 53 3.646 3.637 -0.717 - 2TET C31 54 3.514 3.676 -0.730 - 2TET O4 55 3.454 3.764 -0.814 - 2TET C32 56 3.530 3.810 -0.924 - 2TET C33 57 3.427 3.633 -0.633 - 2TET C34 58 3.468 3.551 -0.527 - 2TET C35 59 3.830 3.519 -0.611 - 2TET C36 60 3.878 3.386 -0.599 - 2TET C37 61 4.015 3.361 -0.613 - 2TET C38 62 4.107 3.464 -0.622 - 2TET C39 63 4.062 3.595 -0.635 - 2TET C40 64 3.921 3.619 -0.622 - 2TET C41 65 4.161 3.705 -0.645 - 2TET N2 66 4.176 3.767 -0.517 - 2TET C42 67 4.119 3.806 -0.755 - 2TET C43 68 3.569 3.290 -0.387 - 2TET C44 69 3.588 3.208 -0.278 - 2TET H20 70 3.841 3.399 -0.142 - 2TET H21 71 3.785 3.538 -0.328 - 2TET H22 72 3.716 3.665 -0.796 - 2TET H23 73 3.579 3.731 -0.982 - 2TET H24 74 3.619 3.863 -0.889 - 2TET H25 75 3.464 3.867 -0.988 - 2TET H26 76 3.322 3.654 -0.639 - 2TET H27 77 3.399 3.525 -0.446 - 2TET H28 78 3.799 3.313 -0.584 - 2TET H29 79 4.052 3.261 -0.599 - 2TET H30 80 4.212 3.438 -0.632 - 2TET H31 81 3.879 3.718 -0.630 - 2TET H32 82 4.256 3.665 -0.681 - 2TET H33 83 4.124 3.725 -0.440 - 2TET H34 84 4.204 3.873 -0.774 - 2TET H35 85 4.030 3.863 -0.725 - 2TET H36 86 4.096 3.753 -0.849 - 2TET H37 87 3.499 3.262 -0.465 - 2TET H38 88 3.533 3.115 -0.271 - 3TET C45 89 4.259 3.872 -0.487 - 3TET O5 90 4.334 3.911 -0.577 - 3TET C46 91 4.267 3.933 -0.348 - 3TET C47 92 4.162 3.912 -0.253 - 3TET C48 93 4.178 3.975 -0.123 - 3TET C49 94 4.288 4.050 -0.089 - 3TET C50 95 4.300 4.101 0.051 - 3TET C51 96 4.291 4.022 0.169 - 3TET C52 97 4.294 4.078 0.294 - 3TET C53 98 4.311 4.217 0.310 - 3TET O6 99 4.308 4.257 0.437 - 3TET C54 100 4.336 4.394 0.462 - 3TET C55 101 4.329 4.297 0.192 - 3TET C56 102 4.327 4.241 0.062 - 3TET C57 103 4.270 3.875 0.165 - 3TET C58 104 4.359 3.791 0.100 - 3TET C59 105 4.343 3.657 0.098 - 3TET C60 106 4.236 3.594 0.160 - 3TET C61 107 4.147 3.673 0.234 - 3TET C62 108 4.159 3.813 0.235 - 3TET C63 109 4.027 3.608 0.302 - 3TET N3 110 3.915 3.660 0.229 - 3TET C64 111 4.023 3.652 0.451 - 3TET C65 112 4.385 4.075 -0.187 - 3TET C66 113 4.367 4.024 -0.316 - 3TET H39 114 4.075 3.850 -0.275 - 3TET H40 115 4.100 3.957 -0.050 - 3TET H41 116 4.282 4.010 0.378 - 3TET H42 117 4.424 4.430 0.408 - 3TET H43 118 4.356 4.404 0.569 - 3TET H44 119 4.255 4.457 0.424 - 3TET H45 120 4.343 4.405 0.196 - 3TET H46 121 4.339 4.310 -0.020 - 3TET H47 122 4.442 3.831 0.042 - 3TET H48 123 4.421 3.601 0.046 - 3TET H49 124 4.215 3.489 0.145 - 3TET H50 125 4.078 3.876 0.271 - 3TET H51 126 4.037 3.500 0.290 - 3TET H52 127 3.883 3.753 0.258 - 3TET H53 128 4.110 3.613 0.504 - 3TET H54 129 3.943 3.596 0.502 - 3TET H55 130 4.011 3.760 0.463 - 3TET H56 131 4.470 4.140 -0.163 - 3TET H57 132 4.442 4.052 -0.390 - 4TET C67 133 3.853 3.608 0.118 - 4TET O7 134 3.878 3.488 0.085 - 4TET C68 135 3.771 3.697 0.028 - 4TET C69 136 3.672 3.646 -0.062 - 4TET C70 137 3.606 3.732 -0.144 - 4TET C71 138 3.640 3.872 -0.154 - 4TET C72 139 3.575 3.949 -0.265 - 4TET C73 140 3.515 4.072 -0.242 - 4TET C74 141 3.448 4.135 -0.347 - 4TET C75 142 3.439 4.083 -0.476 - 4TET O8 143 3.363 4.159 -0.563 - 4TET C76 144 3.385 4.134 -0.700 - 4TET C77 145 3.499 3.958 -0.499 - 4TET C78 146 3.571 3.894 -0.393 - 4TET C79 147 3.507 4.137 -0.100 - 4TET C80 148 3.527 4.274 -0.098 - 4TET C81 149 3.528 4.336 0.032 - 4TET C82 150 3.510 4.260 0.145 - 4TET C83 151 3.488 4.122 0.139 - 4TET C84 152 3.482 4.062 0.018 - 4TET C85 153 3.471 4.044 0.270 - 4TET N4 154 3.596 3.957 0.279 - 4TET C86 155 3.351 3.962 0.283 - 4TET C87 156 3.734 3.921 -0.061 - 4TET C88 157 3.799 3.835 0.026 - 4TET H58 158 3.646 3.542 -0.048 - 4TET H59 159 3.526 3.690 -0.204 - 4TET H60 160 3.388 4.225 -0.329 - 4TET H61 161 3.330 4.049 -0.742 - 4TET H62 162 3.492 4.124 -0.722 - 4TET H63 163 3.348 4.219 -0.758 - 4TET H64 164 3.501 3.906 -0.594 - 4TET H65 165 3.617 3.796 -0.401 - 4TET H66 166 3.546 4.333 -0.186 - 4TET H67 167 3.513 4.444 0.028 - 4TET H68 168 3.507 4.315 0.239 - 4TET H69 169 3.465 3.954 0.018 - 4TET H70 170 3.466 4.111 0.357 - 4TET H71 171 3.597 3.859 0.251 - 4TET H72 172 3.365 3.879 0.213 - 4TET H73 173 3.264 4.021 0.254 - 4TET H74 174 3.342 3.926 0.385 - 4TET H75 175 3.762 4.025 -0.054 - 4TET H76 176 3.873 3.879 0.092 - 5CAP C89 177 3.804 3.011 0.867 - 5CAP O9 178 3.864 2.979 0.743 - 5CAP H77 179 3.821 2.943 0.951 - 5CAP H78 180 3.694 3.015 0.859 - 5CAP H79 181 3.838 3.112 0.891 - 6CAP C90 182 3.798 4.342 0.399 - 6CAP C91 183 3.844 4.198 0.388 - 6CAP C92 184 3.909 4.149 0.519 - 6CAP C93 185 3.933 4.188 0.265 - 6CAP O10 186 3.716 4.131 0.373 - 6CAP C94 187 3.713 4.000 0.329 - 6CAP O11 188 3.801 3.917 0.336 - 6CAP H80 189 3.765 4.376 0.300 - 6CAP H81 190 3.879 4.409 0.428 - 6CAP H82 191 3.717 4.348 0.472 - 6CAP H83 192 4.004 4.204 0.529 - 6CAP H84 193 3.936 4.043 0.514 - 6CAP H85 194 3.844 4.165 0.605 - 6CAP H86 195 3.874 4.202 0.174 - 6CAP H87 196 4.007 4.269 0.260 - 6CAP H88 197 3.983 4.091 0.266 - 4.32781 4.32781 4.32781 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168800.0 - 197 - 1TET C1 1 3.746 2.937 0.644 - 1TET O1 2 3.627 2.935 0.613 - 1TET C2 3 3.845 2.882 0.555 - 1TET C3 4 3.810 2.782 0.462 - 1TET C4 5 3.903 2.724 0.378 - 1TET C5 6 4.034 2.761 0.384 - 1TET C6 7 4.131 2.708 0.274 - 1TET C7 8 4.170 2.792 0.167 - 1TET C8 9 4.243 2.733 0.058 - 1TET C9 10 4.294 2.600 0.061 - 1TET O2 11 4.366 2.544 -0.043 - 1TET C10 12 4.508 2.535 -0.017 - 1TET C11 13 4.266 2.524 0.175 - 1TET C12 14 4.182 2.575 0.280 - 1TET C13 15 4.132 2.934 0.157 - 1TET C14 16 4.219 3.041 0.134 - 1TET C15 17 4.186 3.169 0.121 - 1TET C16 18 4.046 3.200 0.121 - 1TET C17 19 3.954 3.095 0.120 - 1TET C18 20 3.996 2.963 0.137 - 1TET C19 21 3.804 3.125 0.105 - 1TET N1 22 3.768 3.210 -0.004 - 1TET C20 23 3.754 3.192 0.237 - 1TET C21 24 4.073 2.855 0.483 - 1TET C22 25 3.981 2.915 0.567 - 1TET H1 26 3.704 2.762 0.453 - 1TET H2 27 3.875 2.655 0.298 - 1TET H3 28 4.270 2.797 -0.025 - 1TET H4 29 4.534 2.481 0.075 - 1TET H5 30 4.543 2.636 0.001 - 1TET H6 31 4.559 2.481 -0.097 - 1TET H7 32 4.292 2.419 0.184 - 1TET H8 33 4.167 2.502 0.358 - 1TET H9 34 4.325 3.017 0.134 - 1TET H10 35 4.268 3.239 0.117 - 1TET H11 36 4.013 3.303 0.115 - 1TET H12 37 3.927 2.881 0.123 - 1TET H13 38 3.754 3.029 0.101 - 1TET H14 39 3.813 3.301 -0.020 - 1TET H15 40 3.830 3.263 0.272 - 1TET H16 41 3.740 3.123 0.319 - 1TET H17 42 3.662 3.248 0.215 - 1TET H18 43 4.180 2.873 0.495 - 1TET H19 44 4.012 2.991 0.637 - 2TET C23 45 3.701 3.166 -0.112 - 2TET O3 46 3.661 3.047 -0.112 - 2TET C24 47 3.686 3.250 -0.230 - 2TET C25 48 3.758 3.373 -0.245 - 2TET C26 49 3.742 3.454 -0.355 - 2TET C27 50 3.657 3.419 -0.458 - 2TET C28 51 3.637 3.510 -0.570 - 2TET C29 52 3.736 3.568 -0.657 - 2TET C30 53 3.699 3.646 -0.765 - 2TET C31 54 3.564 3.680 -0.794 - 2TET O4 55 3.519 3.761 -0.894 - 2TET C32 56 3.589 3.739 -1.019 - 2TET C33 57 3.472 3.634 -0.703 - 2TET C34 58 3.506 3.553 -0.594 - 2TET C35 59 3.883 3.541 -0.647 - 2TET C36 60 3.930 3.415 -0.613 - 2TET C37 61 4.070 3.390 -0.610 - 2TET C38 62 4.163 3.493 -0.620 - 2TET C39 63 4.112 3.618 -0.655 - 2TET C40 64 3.973 3.650 -0.665 - 2TET C41 65 4.217 3.726 -0.665 - 2TET N2 66 4.229 3.785 -0.531 - 2TET C42 67 4.186 3.834 -0.767 - 2TET C43 68 3.587 3.298 -0.447 - 2TET C44 69 3.603 3.213 -0.335 - 2TET H20 70 3.837 3.403 -0.175 - 2TET H21 71 3.796 3.546 -0.370 - 2TET H22 72 3.774 3.683 -0.834 - 2TET H23 73 3.535 3.790 -1.099 - 2TET H24 74 3.594 3.634 -1.051 - 2TET H25 75 3.686 3.789 -1.010 - 2TET H26 76 3.369 3.670 -0.704 - 2TET H27 77 3.430 3.518 -0.525 - 2TET H28 78 3.865 3.331 -0.590 - 2TET H29 79 4.101 3.290 -0.583 - 2TET H30 80 4.268 3.481 -0.598 - 2TET H31 81 3.932 3.746 -0.695 - 2TET H32 82 4.313 3.679 -0.693 - 2TET H33 83 4.157 3.770 -0.460 - 2TET H34 84 4.267 3.907 -0.772 - 2TET H35 85 4.101 3.890 -0.726 - 2TET H36 86 4.160 3.789 -0.863 - 2TET H37 87 3.531 3.268 -0.535 - 2TET H38 88 3.551 3.118 -0.321 - 3TET C45 89 4.346 3.847 -0.487 - 3TET O5 90 4.438 3.852 -0.568 - 3TET C46 91 4.348 3.904 -0.352 - 3TET C47 92 4.232 3.921 -0.270 - 3TET C48 93 4.240 3.983 -0.145 - 3TET C49 94 4.355 4.027 -0.088 - 3TET C50 95 4.365 4.070 0.050 - 3TET C51 96 4.326 3.990 0.160 - 3TET C52 97 4.330 4.048 0.290 - 3TET C53 98 4.370 4.177 0.314 - 3TET O6 99 4.366 4.221 0.442 - 3TET C54 100 4.404 4.359 0.461 - 3TET C55 101 4.410 4.252 0.204 - 3TET C56 102 4.415 4.200 0.072 - 3TET C57 103 4.281 3.850 0.146 - 3TET C58 104 4.362 3.758 0.075 - 3TET C59 105 4.332 3.621 0.064 - 3TET C60 106 4.218 3.569 0.125 - 3TET C61 107 4.132 3.655 0.191 - 3TET C62 108 4.165 3.795 0.200 - 3TET C63 109 4.009 3.606 0.256 - 3TET N3 110 3.894 3.664 0.186 - 3TET C64 111 4.008 3.649 0.399 - 3TET C65 112 4.468 4.003 -0.170 - 3TET C66 113 4.467 3.948 -0.298 - 3TET H39 114 4.129 3.905 -0.297 - 3TET H40 115 4.147 3.986 -0.089 - 3TET H41 116 4.297 3.989 0.375 - 3TET H42 117 4.400 4.372 0.570 - 3TET H43 118 4.330 4.423 0.413 - 3TET H44 119 4.506 4.383 0.431 - 3TET H45 120 4.434 4.357 0.214 - 3TET H46 121 4.451 4.263 -0.008 - 3TET H47 122 4.452 3.790 0.024 - 3TET H48 123 4.385 3.560 -0.009 - 3TET H49 124 4.185 3.466 0.115 - 3TET H50 125 4.097 3.860 0.254 - 3TET H51 126 4.015 3.497 0.247 - 3TET H52 127 3.860 3.757 0.214 - 3TET H53 128 3.985 3.756 0.409 - 3TET H54 129 4.107 3.623 0.436 - 3TET H55 130 3.931 3.588 0.448 - 3TET H56 131 4.561 4.030 -0.122 - 3TET H57 132 4.553 3.944 -0.363 - 4TET C67 133 3.828 3.598 0.083 - 4TET O7 134 3.865 3.483 0.050 - 4TET C68 135 3.723 3.671 0.007 - 4TET C69 136 3.611 3.601 -0.046 - 4TET C70 137 3.519 3.670 -0.119 - 4TET C71 138 3.532 3.810 -0.140 - 4TET C72 139 3.434 3.894 -0.217 - 4TET C73 140 3.401 4.032 -0.186 - 4TET C74 141 3.315 4.099 -0.271 - 4TET C75 142 3.260 4.037 -0.386 - 4TET O8 143 3.171 4.099 -0.467 - 4TET C76 144 3.077 4.196 -0.412 - 4TET C77 145 3.290 3.904 -0.410 - 4TET C78 146 3.384 3.834 -0.330 - 4TET C79 147 3.457 4.105 -0.081 - 4TET C80 148 3.503 4.240 -0.094 - 4TET C81 149 3.563 4.302 0.021 - 4TET C82 150 3.553 4.242 0.142 - 4TET C83 151 3.492 4.120 0.161 - 4TET C84 152 3.446 4.049 0.048 - 4TET C85 153 3.488 4.065 0.303 - 4TET N4 154 3.597 3.967 0.311 - 4TET C86 155 3.351 4.016 0.339 - 4TET C87 156 3.649 3.877 -0.096 - 4TET C88 157 3.741 3.807 -0.023 - 4TET H58 158 3.598 3.494 -0.030 - 4TET H59 159 3.428 3.624 -0.155 - 4TET H60 160 3.286 4.201 -0.246 - 4TET H61 161 2.983 4.165 -0.458 - 4TET H62 162 3.101 4.298 -0.443 - 4TET H63 163 3.066 4.191 -0.303 - 4TET H64 164 3.255 3.858 -0.502 - 4TET H65 165 3.404 3.730 -0.352 - 4TET H66 166 3.505 4.289 -0.190 - 4TET H67 167 3.619 4.393 0.005 - 4TET H68 168 3.606 4.294 0.221 - 4TET H69 169 3.408 3.949 0.061 - 4TET H70 170 3.507 4.145 0.374 - 4TET H71 171 3.601 3.891 0.243 - 4TET H72 172 3.263 4.080 0.323 - 4TET H73 173 3.345 4.000 0.447 - 4TET H74 174 3.332 3.925 0.282 - 4TET H75 175 3.670 3.980 -0.116 - 4TET H76 176 3.832 3.860 0.002 - 5CAP C89 177 3.712 3.061 0.835 - 5CAP O9 178 3.799 2.992 0.755 - 5CAP H77 179 3.759 3.098 0.928 - 5CAP H78 180 3.625 3.001 0.866 - 5CAP H79 181 3.668 3.142 0.778 - 6CAP C90 182 3.891 4.315 0.426 - 6CAP C91 183 3.898 4.169 0.382 - 6CAP C92 184 3.982 4.081 0.481 - 6CAP C93 185 3.959 4.167 0.240 - 6CAP O10 186 3.761 4.128 0.380 - 6CAP C94 187 3.725 4.003 0.335 - 6CAP O11 188 3.797 3.912 0.312 - 6CAP H80 189 3.833 4.381 0.361 - 6CAP H81 190 3.991 4.359 0.431 - 6CAP H82 191 3.854 4.327 0.528 - 6CAP H83 192 3.945 4.091 0.583 - 6CAP H84 193 4.083 4.124 0.476 - 6CAP H85 194 3.991 3.975 0.457 - 6CAP H86 195 3.883 4.186 0.163 - 6CAP H87 196 4.032 4.247 0.220 - 6CAP H88 197 4.003 4.067 0.226 - 4.33300 4.33300 4.33300 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 169000.0 - 197 - 1TET C1 1 3.994 2.558 0.714 - 1TET O1 2 4.059 2.464 0.744 - 1TET C2 3 4.049 2.648 0.620 - 1TET C3 4 4.172 2.622 0.560 - 1TET C4 5 4.228 2.713 0.469 - 1TET C5 6 4.163 2.836 0.440 - 1TET C6 7 4.222 2.932 0.349 - 1TET C7 8 4.156 3.002 0.244 - 1TET C8 9 4.232 3.096 0.169 - 1TET C9 10 4.362 3.127 0.200 - 1TET O2 11 4.424 3.215 0.114 - 1TET C10 12 4.568 3.249 0.142 - 1TET C11 13 4.426 3.057 0.302 - 1TET C12 14 4.352 2.969 0.377 - 1TET C13 15 4.013 2.980 0.199 - 1TET C14 16 3.972 2.852 0.169 - 1TET C15 17 3.835 2.829 0.142 - 1TET C16 18 3.747 2.938 0.121 - 1TET C17 19 3.794 3.072 0.145 - 1TET C18 20 3.928 3.089 0.182 - 1TET C19 21 3.697 3.191 0.136 - 1TET N1 22 3.700 3.263 0.009 - 1TET C20 23 3.720 3.287 0.253 - 1TET C21 24 4.042 2.859 0.496 - 1TET C22 25 3.980 2.766 0.580 - 1TET H1 26 4.227 2.531 0.584 - 1TET H2 27 4.325 2.687 0.425 - 1TET H3 28 4.184 3.143 0.084 - 1TET H4 29 4.625 3.162 0.110 - 1TET H5 30 4.581 3.270 0.248 - 1TET H6 31 4.595 3.339 0.086 - 1TET H7 32 4.531 3.061 0.330 - 1TET H8 33 4.405 2.923 0.461 - 1TET H9 34 4.038 2.766 0.179 - 1TET H10 35 3.801 2.728 0.122 - 1TET H11 36 3.643 2.933 0.092 - 1TET H12 37 3.964 3.189 0.201 - 1TET H13 38 3.597 3.151 0.155 - 1TET H14 39 3.767 3.338 -0.008 - 1TET H15 40 3.807 3.350 0.235 - 1TET H16 41 3.730 3.229 0.346 - 1TET H17 42 3.635 3.350 0.270 - 1TET H18 43 3.989 2.951 0.470 - 1TET H19 44 3.880 2.788 0.615 - 2TET C23 45 3.610 3.226 -0.092 - 2TET O3 46 3.525 3.137 -0.080 - 2TET C24 47 3.617 3.308 -0.216 - 2TET C25 48 3.728 3.390 -0.249 - 2TET C26 49 3.719 3.470 -0.368 - 2TET C27 50 3.605 3.475 -0.447 - 2TET C28 51 3.600 3.572 -0.556 - 2TET C29 52 3.703 3.583 -0.655 - 2TET C30 53 3.694 3.687 -0.753 - 2TET C31 54 3.581 3.770 -0.760 - 2TET O4 55 3.565 3.856 -0.867 - 2TET C32 56 3.428 3.904 -0.898 - 2TET C33 57 3.477 3.756 -0.659 - 2TET C34 58 3.490 3.658 -0.562 - 2TET C35 59 3.814 3.492 -0.655 - 2TET C36 60 3.798 3.355 -0.680 - 2TET C37 61 3.911 3.276 -0.705 - 2TET C38 62 4.042 3.333 -0.702 - 2TET C39 63 4.052 3.470 -0.680 - 2TET C40 64 3.942 3.546 -0.650 - 2TET C41 65 4.190 3.532 -0.687 - 2TET N2 66 4.215 3.609 -0.569 - 2TET C42 67 4.190 3.622 -0.808 - 2TET C43 68 3.493 3.398 -0.412 - 2TET C44 69 3.503 3.318 -0.304 - 2TET H20 70 3.818 3.397 -0.189 - 2TET H21 71 3.804 3.538 -0.379 - 2TET H22 72 3.774 3.699 -0.825 - 2TET H23 73 3.416 3.925 -1.005 - 2TET H24 74 3.410 3.991 -0.836 - 2TET H25 75 3.349 3.829 -0.885 - 2TET H26 76 3.386 3.815 -0.657 - 2TET H27 77 3.411 3.646 -0.490 - 2TET H28 78 3.701 3.309 -0.685 - 2TET H29 79 3.906 3.169 -0.713 - 2TET H30 80 4.125 3.273 -0.736 - 2TET H31 81 3.955 3.650 -0.623 - 2TET H32 82 4.267 3.455 -0.696 - 2TET H33 83 4.134 3.645 -0.518 - 2TET H34 84 4.170 3.564 -0.898 - 2TET H35 85 4.289 3.666 -0.822 - 2TET H36 86 4.127 3.711 -0.805 - 2TET H37 87 3.403 3.399 -0.472 - 2TET H38 88 3.414 3.265 -0.271 - 3TET C45 89 4.341 3.641 -0.516 - 3TET O5 90 4.438 3.602 -0.580 - 3TET C46 91 4.354 3.727 -0.398 - 3TET C47 92 4.257 3.739 -0.302 - 3TET C48 93 4.280 3.809 -0.184 - 3TET C49 94 4.397 3.881 -0.162 - 3TET C50 95 4.416 3.965 -0.039 - 3TET C51 96 4.379 3.926 0.096 - 3TET C52 97 4.384 4.011 0.205 - 3TET C53 98 4.430 4.141 0.186 - 3TET O6 99 4.435 4.237 0.289 - 3TET C54 100 4.376 4.192 0.421 - 3TET C55 101 4.484 4.174 0.061 - 3TET C56 102 4.472 4.094 -0.054 - 3TET C57 103 4.325 3.785 0.120 - 3TET C58 104 4.400 3.669 0.079 - 3TET C59 105 4.349 3.542 0.095 - 3TET C60 106 4.226 3.528 0.156 - 3TET C61 107 4.149 3.641 0.191 - 3TET C62 108 4.206 3.770 0.178 - 3TET C63 109 4.006 3.625 0.237 - 3TET N3 110 3.910 3.701 0.160 - 3TET C64 111 3.985 3.659 0.378 - 3TET C65 112 4.486 3.889 -0.274 - 3TET C66 113 4.470 3.809 -0.381 - 3TET H39 114 4.162 3.685 -0.310 - 3TET H40 115 4.198 3.817 -0.114 - 3TET H41 116 4.339 3.975 0.297 - 3TET H42 117 4.268 4.173 0.417 - 3TET H43 118 4.389 4.275 0.491 - 3TET H44 119 4.423 4.100 0.456 - 3TET H45 120 4.517 4.277 0.044 - 3TET H46 121 4.504 4.130 -0.152 - 3TET H47 122 4.496 3.689 0.031 - 3TET H48 123 4.404 3.457 0.056 - 3TET H49 124 4.194 3.427 0.175 - 3TET H50 125 4.152 3.860 0.205 - 3TET H51 126 3.982 3.520 0.222 - 3TET H52 127 3.866 3.784 0.198 - 3TET H53 128 3.882 3.644 0.409 - 3TET H54 129 4.004 3.765 0.395 - 3TET H55 130 4.047 3.595 0.441 - 3TET H56 131 4.573 3.955 -0.274 - 3TET H57 132 4.546 3.804 -0.459 - 4TET C67 133 3.862 3.662 0.035 - 4TET O7 134 3.895 3.552 -0.012 - 4TET C68 135 3.794 3.760 -0.044 - 4TET C69 136 3.835 3.898 -0.051 - 4TET C70 137 3.767 3.989 -0.134 - 4TET C71 138 3.659 3.946 -0.211 - 4TET C72 139 3.585 4.043 -0.300 - 4TET C73 140 3.521 4.160 -0.251 - 4TET C74 141 3.436 4.240 -0.339 - 4TET C75 142 3.422 4.203 -0.477 - 4TET O8 143 3.365 4.280 -0.573 - 4TET C76 144 3.282 4.380 -0.531 - 4TET C77 145 3.490 4.085 -0.518 - 4TET C78 146 3.568 4.009 -0.436 - 4TET C79 147 3.523 4.194 -0.107 - 4TET C80 148 3.572 4.319 -0.056 - 4TET C81 149 3.582 4.340 0.081 - 4TET C82 150 3.535 4.238 0.174 - 4TET C83 151 3.474 4.123 0.126 - 4TET C84 152 3.468 4.102 -0.014 - 4TET C85 153 3.423 4.021 0.230 - 4TET N4 154 3.527 3.922 0.253 - 4TET C86 155 3.302 3.934 0.195 - 4TET C87 156 3.621 3.812 -0.214 - 4TET C88 157 3.686 3.721 -0.130 - 4TET H58 158 3.917 3.941 0.007 - 4TET H59 159 3.796 4.093 -0.129 - 4TET H60 160 3.379 4.318 -0.290 - 4TET H61 161 3.256 4.436 -0.621 - 4TET H62 162 3.331 4.454 -0.467 - 4TET H63 163 3.189 4.343 -0.486 - 4TET H64 164 3.483 4.057 -0.623 - 4TET H65 165 3.621 3.921 -0.473 - 4TET H66 166 3.610 4.392 -0.128 - 4TET H67 167 3.626 4.430 0.123 - 4TET H68 168 3.543 4.254 0.281 - 4TET H69 169 3.416 4.018 -0.057 - 4TET H70 170 3.395 4.071 0.323 - 4TET H71 171 3.549 3.853 0.181 - 4TET H72 172 3.213 3.996 0.177 - 4TET H73 173 3.268 3.864 0.271 - 4TET H74 174 3.319 3.871 0.107 - 4TET H75 175 3.546 3.781 -0.285 - 4TET H76 176 3.645 3.621 -0.137 - 5CAP C89 177 3.802 2.497 0.834 - 5CAP O9 178 3.868 2.594 0.762 - 5CAP H77 179 3.721 2.541 0.894 - 5CAP H78 180 3.863 2.450 0.911 - 5CAP H79 181 3.755 2.419 0.774 - 6CAP C90 182 3.786 3.986 0.598 - 6CAP C91 183 3.750 4.086 0.488 - 6CAP C92 184 3.868 4.108 0.388 - 6CAP C93 185 3.715 4.219 0.556 - 6CAP O10 186 3.627 4.043 0.427 - 6CAP C94 187 3.627 3.933 0.340 - 6CAP O11 188 3.714 3.850 0.330 - 6CAP H80 189 3.698 3.975 0.663 - 6CAP H81 190 3.874 4.010 0.658 - 6CAP H82 191 3.806 3.889 0.550 - 6CAP H83 192 3.963 4.129 0.439 - 6CAP H84 193 3.845 4.189 0.318 - 6CAP H85 194 3.893 4.022 0.325 - 6CAP H86 195 3.804 4.275 0.583 - 6CAP H87 196 3.656 4.277 0.484 - 6CAP H88 197 3.661 4.202 0.649 - 4.32663 4.32663 4.32663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 169200.0 - 197 - 1TET C1 1 3.857 2.869 0.747 - 1TET O1 2 3.741 2.835 0.774 - 1TET C2 3 3.908 2.810 0.621 - 1TET C3 4 3.852 2.689 0.567 - 1TET C4 5 3.904 2.633 0.450 - 1TET C5 6 4.015 2.692 0.387 - 1TET C6 7 4.085 2.624 0.280 - 1TET C7 8 4.142 2.696 0.166 - 1TET C8 9 4.218 2.624 0.073 - 1TET C9 10 4.241 2.484 0.089 - 1TET O2 11 4.307 2.403 0.003 - 1TET C10 12 4.394 2.463 -0.089 - 1TET C11 13 4.179 2.417 0.194 - 1TET C12 14 4.093 2.483 0.280 - 1TET C13 15 4.138 2.839 0.150 - 1TET C14 16 4.252 2.916 0.110 - 1TET C15 17 4.240 3.046 0.069 - 1TET C16 18 4.116 3.110 0.081 - 1TET C17 19 3.997 3.042 0.119 - 1TET C18 20 4.010 2.904 0.147 - 1TET C19 21 3.866 3.108 0.136 - 1TET N1 22 3.838 3.185 0.021 - 1TET C20 23 3.860 3.195 0.259 - 1TET C21 24 4.069 2.811 0.445 - 1TET C22 25 4.019 2.864 0.561 - 1TET H1 26 3.768 2.639 0.614 - 1TET H2 27 3.867 2.539 0.410 - 1TET H3 28 4.276 2.674 -0.003 - 1TET H4 29 4.469 2.529 -0.046 - 1TET H5 30 4.335 2.515 -0.166 - 1TET H6 31 4.455 2.386 -0.136 - 1TET H7 32 4.180 2.310 0.209 - 1TET H8 33 4.048 2.422 0.358 - 1TET H9 34 4.352 2.873 0.110 - 1TET H10 35 4.329 3.099 0.038 - 1TET H11 36 4.113 3.217 0.064 - 1TET H12 37 3.928 2.835 0.167 - 1TET H13 38 3.792 3.028 0.148 - 1TET H14 39 3.841 3.286 0.027 - 1TET H15 40 3.939 3.271 0.252 - 1TET H16 41 3.881 3.138 0.349 - 1TET H17 42 3.768 3.252 0.273 - 1TET H18 43 4.157 2.855 0.399 - 1TET H19 44 4.063 2.959 0.591 - 2TET C23 45 3.758 3.136 -0.085 - 2TET O3 46 3.713 3.026 -0.088 - 2TET C24 47 3.735 3.227 -0.200 - 2TET C25 48 3.799 3.353 -0.215 - 2TET C26 49 3.769 3.446 -0.316 - 2TET C27 50 3.687 3.396 -0.419 - 2TET C28 51 3.645 3.492 -0.527 - 2TET C29 52 3.737 3.560 -0.613 - 2TET C30 53 3.685 3.649 -0.708 - 2TET C31 54 3.548 3.678 -0.713 - 2TET O4 55 3.487 3.776 -0.783 - 2TET C32 56 3.559 3.879 -0.849 - 2TET C33 57 3.463 3.610 -0.633 - 2TET C34 58 3.516 3.515 -0.542 - 2TET C35 59 3.880 3.537 -0.612 - 2TET C36 60 3.931 3.408 -0.607 - 2TET C37 61 4.067 3.383 -0.601 - 2TET C38 62 4.156 3.491 -0.615 - 2TET C39 63 4.110 3.622 -0.645 - 2TET C40 64 3.971 3.643 -0.634 - 2TET C41 65 4.205 3.736 -0.684 - 2TET N2 66 4.197 3.840 -0.586 - 2TET C42 67 4.162 3.796 -0.815 - 2TET C43 68 3.625 3.273 -0.405 - 2TET C44 69 3.645 3.186 -0.300 - 2TET H20 70 3.870 3.381 -0.138 - 2TET H21 71 3.821 3.542 -0.315 - 2TET H22 72 3.750 3.692 -0.784 - 2TET H23 73 3.639 3.913 -0.783 - 2TET H24 74 3.491 3.964 -0.859 - 2TET H25 75 3.598 3.853 -0.947 - 2TET H26 76 3.356 3.624 -0.644 - 2TET H27 77 3.445 3.469 -0.474 - 2TET H28 78 3.864 3.326 -0.585 - 2TET H29 79 4.113 3.286 -0.587 - 2TET H30 80 4.263 3.475 -0.608 - 2TET H31 81 3.932 3.743 -0.650 - 2TET H32 82 4.308 3.701 -0.692 - 2TET H33 83 4.121 3.836 -0.519 - 2TET H34 84 4.054 3.806 -0.821 - 2TET H35 85 4.191 3.726 -0.895 - 2TET H36 86 4.210 3.891 -0.841 - 2TET H37 87 3.556 3.240 -0.483 - 2TET H38 88 3.591 3.093 -0.288 - 3TET C45 89 4.303 3.920 -0.555 - 3TET O5 90 4.399 3.937 -0.631 - 3TET C46 91 4.294 3.981 -0.418 - 3TET C47 92 4.184 3.954 -0.338 - 3TET C48 93 4.179 4.006 -0.212 - 3TET C49 94 4.284 4.079 -0.158 - 3TET C50 95 4.273 4.122 -0.017 - 3TET C51 96 4.237 4.037 0.090 - 3TET C52 97 4.242 4.090 0.226 - 3TET C53 98 4.274 4.225 0.249 - 3TET O6 99 4.276 4.269 0.381 - 3TET C54 100 4.371 4.369 0.412 - 3TET C55 101 4.319 4.301 0.139 - 3TET C56 102 4.311 4.249 0.013 - 3TET C57 103 4.227 3.889 0.083 - 3TET C58 104 4.329 3.809 0.026 - 3TET C59 105 4.327 3.670 0.036 - 3TET C60 106 4.222 3.607 0.114 - 3TET C61 107 4.125 3.686 0.173 - 3TET C62 108 4.128 3.825 0.156 - 3TET C63 109 4.018 3.622 0.253 - 3TET N3 110 3.894 3.676 0.197 - 3TET C64 111 4.015 3.672 0.401 - 3TET C65 112 4.397 4.110 -0.239 - 3TET C66 113 4.400 4.061 -0.370 - 3TET H39 114 4.092 3.905 -0.369 - 3TET H40 115 4.093 3.982 -0.152 - 3TET H41 116 4.228 4.035 0.318 - 3TET H42 117 4.462 4.347 0.355 - 3TET H43 118 4.394 4.366 0.519 - 3TET H44 119 4.341 4.472 0.390 - 3TET H45 120 4.358 4.401 0.152 - 3TET H46 121 4.333 4.306 -0.076 - 3TET H47 122 4.409 3.857 -0.028 - 3TET H48 123 4.398 3.602 -0.009 - 3TET H49 124 4.230 3.502 0.135 - 3TET H50 125 4.057 3.891 0.205 - 3TET H51 126 4.030 3.513 0.253 - 3TET H52 127 3.886 3.775 0.214 - 3TET H53 128 4.018 3.782 0.401 - 3TET H54 129 4.096 3.638 0.465 - 3TET H55 130 3.920 3.638 0.444 - 3TET H56 131 4.475 4.169 -0.191 - 3TET H57 132 4.487 4.075 -0.434 - 4TET C67 133 3.827 3.627 0.092 - 4TET O7 134 3.848 3.505 0.070 - 4TET C68 135 3.744 3.708 0.004 - 4TET C69 136 3.628 3.660 -0.057 - 4TET C70 137 3.546 3.735 -0.138 - 4TET C71 138 3.579 3.866 -0.168 - 4TET C72 139 3.497 3.937 -0.266 - 4TET C73 140 3.461 4.072 -0.255 - 4TET C74 141 3.385 4.131 -0.357 - 4TET C75 142 3.367 4.066 -0.475 - 4TET O8 143 3.291 4.127 -0.568 - 4TET C76 144 3.357 4.234 -0.637 - 4TET C77 145 3.399 3.928 -0.486 - 4TET C78 146 3.468 3.864 -0.384 - 4TET C79 147 3.478 4.164 -0.135 - 4TET C80 148 3.521 4.297 -0.152 - 4TET C81 149 3.533 4.381 -0.043 - 4TET C82 150 3.539 4.329 0.086 - 4TET C83 151 3.484 4.196 0.104 - 4TET C84 152 3.455 4.118 -0.007 - 4TET C85 153 3.472 4.138 0.243 - 4TET N4 154 3.556 4.021 0.253 - 4TET C86 155 3.325 4.106 0.270 - 4TET C87 156 3.695 3.916 -0.109 - 4TET C88 157 3.780 3.838 -0.026 - 4TET H58 158 3.598 3.557 -0.042 - 4TET H59 159 3.455 3.696 -0.182 - 4TET H60 160 3.357 4.237 -0.347 - 4TET H61 161 3.349 4.326 -0.577 - 4TET H62 162 3.307 4.263 -0.731 - 4TET H63 163 3.460 4.203 -0.654 - 4TET H64 164 3.386 3.870 -0.577 - 4TET H65 165 3.497 3.761 -0.401 - 4TET H66 166 3.534 4.331 -0.254 - 4TET H67 167 3.558 4.486 -0.057 - 4TET H68 168 3.573 4.385 0.173 - 4TET H69 169 3.414 4.021 0.018 - 4TET H70 170 3.509 4.213 0.315 - 4TET H71 171 3.549 3.939 0.193 - 4TET H72 172 3.282 4.048 0.188 - 4TET H73 173 3.263 4.195 0.280 - 4TET H74 174 3.323 4.050 0.364 - 4TET H75 175 3.707 4.024 -0.121 - 4TET H76 176 3.872 3.876 0.016 - 5CAP C89 177 3.888 3.013 0.940 - 5CAP O9 178 3.934 2.957 0.816 - 5CAP H77 179 3.809 2.947 0.979 - 5CAP H78 180 3.843 3.112 0.926 - 5CAP H79 181 3.967 3.017 1.015 - 6CAP C90 182 3.756 4.222 0.621 - 6CAP C91 183 3.791 4.105 0.528 - 6CAP C92 184 3.812 3.981 0.609 - 6CAP C93 185 3.910 4.142 0.439 - 6CAP O10 186 3.667 4.090 0.451 - 6CAP C94 187 3.664 4.016 0.340 - 6CAP O11 188 3.747 3.927 0.312 - 6CAP H80 189 3.743 4.313 0.563 - 6CAP H81 190 3.836 4.233 0.695 - 6CAP H82 191 3.660 4.205 0.673 - 6CAP H83 192 3.898 4.000 0.673 - 6CAP H84 193 3.837 3.893 0.548 - 6CAP H85 194 3.729 3.942 0.669 - 6CAP H86 195 3.933 4.061 0.369 - 6CAP H87 196 3.893 4.228 0.376 - 6CAP H88 197 4.001 4.170 0.494 - 4.32028 4.32028 4.32028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 169600.0 - 197 - 1TET C1 1 4.058 2.522 0.649 - 1TET O1 2 4.089 2.401 0.657 - 1TET C2 3 4.098 2.596 0.530 - 1TET C3 4 4.151 2.530 0.417 - 1TET C4 5 4.191 2.601 0.307 - 1TET C5 6 4.172 2.737 0.304 - 1TET C6 7 4.216 2.816 0.184 - 1TET C7 8 4.126 2.896 0.109 - 1TET C8 9 4.177 2.985 0.013 - 1TET C9 10 4.316 2.981 -0.018 - 1TET O2 11 4.360 3.060 -0.121 - 1TET C10 12 4.503 3.085 -0.140 - 1TET C11 13 4.401 2.906 0.060 - 1TET C12 14 4.353 2.828 0.165 - 1TET C13 15 3.981 2.902 0.135 - 1TET C14 16 3.908 2.785 0.160 - 1TET C15 17 3.775 2.788 0.206 - 1TET C16 18 3.712 2.910 0.221 - 1TET C17 19 3.785 3.029 0.197 - 1TET C18 20 3.917 3.023 0.152 - 1TET C19 21 3.716 3.164 0.215 - 1TET N1 22 3.716 3.229 0.081 - 1TET C20 23 3.793 3.257 0.317 - 1TET C21 24 4.117 2.805 0.414 - 1TET C22 25 4.078 2.732 0.526 - 1TET H1 26 4.165 2.422 0.416 - 1TET H2 27 4.235 2.547 0.225 - 1TET H3 28 4.110 3.044 -0.049 - 1TET H4 29 4.551 3.002 -0.192 - 1TET H5 30 4.552 3.115 -0.047 - 1TET H6 31 4.505 3.171 -0.208 - 1TET H7 32 4.509 2.908 0.050 - 1TET H8 33 4.414 2.759 0.223 - 1TET H9 34 3.951 2.688 0.137 - 1TET H10 35 3.722 2.697 0.230 - 1TET H11 36 3.606 2.905 0.242 - 1TET H12 37 3.978 3.111 0.130 - 1TET H13 38 3.617 3.150 0.257 - 1TET H14 39 3.735 3.329 0.085 - 1TET H15 40 3.896 3.275 0.287 - 1TET H16 41 3.789 3.210 0.416 - 1TET H17 42 3.738 3.352 0.330 - 1TET H18 43 4.078 2.906 0.406 - 1TET H19 44 4.031 2.786 0.608 - 2TET C23 45 3.636 3.181 -0.019 - 2TET O3 46 3.565 3.083 0.003 - 2TET C24 47 3.608 3.263 -0.146 - 2TET C25 48 3.697 3.376 -0.180 - 2TET C26 49 3.670 3.456 -0.291 - 2TET C27 50 3.570 3.420 -0.378 - 2TET C28 51 3.553 3.500 -0.503 - 2TET C29 52 3.661 3.538 -0.587 - 2TET C30 53 3.631 3.618 -0.703 - 2TET C31 54 3.503 3.664 -0.726 - 2TET O4 55 3.490 3.747 -0.840 - 2TET C32 56 3.355 3.774 -0.886 - 2TET C33 57 3.398 3.625 -0.639 - 2TET C34 58 3.423 3.541 -0.535 - 2TET C35 59 3.797 3.490 -0.566 - 2TET C36 60 3.828 3.348 -0.546 - 2TET C37 61 3.961 3.306 -0.535 - 2TET C38 62 4.065 3.388 -0.553 - 2TET C39 63 4.044 3.527 -0.570 - 2TET C40 64 3.915 3.575 -0.577 - 2TET C41 65 4.157 3.631 -0.567 - 2TET N2 66 4.173 3.709 -0.447 - 2TET C42 67 4.147 3.734 -0.675 - 2TET C43 68 3.502 3.299 -0.361 - 2TET C44 69 3.521 3.227 -0.244 - 2TET H20 70 3.779 3.406 -0.115 - 2TET H21 71 3.732 3.542 -0.313 - 2TET H22 72 3.710 3.633 -0.777 - 2TET H23 73 3.368 3.832 -0.978 - 2TET H24 74 3.298 3.830 -0.810 - 2TET H25 75 3.293 3.687 -0.912 - 2TET H26 76 3.300 3.673 -0.639 - 2TET H27 77 3.347 3.513 -0.463 - 2TET H28 78 3.744 3.280 -0.542 - 2TET H29 79 3.983 3.200 -0.535 - 2TET H30 80 4.165 3.347 -0.562 - 2TET H31 81 3.886 3.679 -0.589 - 2TET H32 82 4.243 3.565 -0.587 - 2TET H33 83 4.088 3.719 -0.393 - 2TET H34 84 4.171 3.680 -0.768 - 2TET H35 85 4.226 3.810 -0.676 - 2TET H36 86 4.050 3.781 -0.693 - 2TET H37 87 3.419 3.260 -0.419 - 2TET H38 88 3.462 3.137 -0.233 - 3TET C45 89 4.292 3.763 -0.404 - 3TET O5 90 4.400 3.746 -0.465 - 3TET C46 91 4.301 3.841 -0.275 - 3TET C47 92 4.190 3.854 -0.195 - 3TET C48 93 4.196 3.909 -0.069 - 3TET C49 94 4.318 3.960 -0.029 - 3TET C50 95 4.326 4.022 0.106 - 3TET C51 96 4.271 3.962 0.217 - 3TET C52 97 4.274 4.037 0.339 - 3TET C53 98 4.332 4.162 0.350 - 3TET O6 99 4.334 4.222 0.470 - 3TET C54 100 4.338 4.367 0.460 - 3TET C55 101 4.396 4.211 0.233 - 3TET C56 102 4.395 4.142 0.114 - 3TET C57 103 4.220 3.822 0.220 - 3TET C58 104 4.303 3.714 0.181 - 3TET C59 105 4.254 3.581 0.180 - 3TET C60 106 4.122 3.557 0.227 - 3TET C61 107 4.045 3.668 0.272 - 3TET C62 108 4.090 3.802 0.257 - 3TET C63 109 3.905 3.640 0.326 - 3TET N3 110 3.816 3.702 0.235 - 3TET C64 111 3.875 3.703 0.460 - 3TET C65 112 4.432 3.953 -0.109 - 3TET C66 113 4.424 3.886 -0.230 - 3TET H39 114 4.099 3.805 -0.229 - 3TET H40 115 4.106 3.918 -0.007 - 3TET H41 116 4.244 3.993 0.433 - 3TET H42 117 4.287 4.401 0.370 - 3TET H43 118 4.443 4.396 0.447 - 3TET H44 119 4.297 4.414 0.549 - 3TET H45 120 4.448 4.307 0.229 - 3TET H46 121 4.430 4.181 0.018 - 3TET H47 122 4.403 3.738 0.146 - 3TET H48 123 4.312 3.495 0.149 - 3TET H49 124 4.080 3.457 0.229 - 3TET H50 125 4.031 3.886 0.290 - 3TET H51 126 3.887 3.531 0.327 - 3TET H52 127 3.827 3.803 0.234 - 3TET H53 128 3.938 3.658 0.537 - 3TET H54 129 3.770 3.679 0.482 - 3TET H55 130 3.891 3.811 0.467 - 3TET H56 131 4.528 3.988 -0.073 - 3TET H57 132 4.513 3.873 -0.292 - 4TET C67 133 3.766 3.640 0.122 - 4TET O7 134 3.768 3.519 0.113 - 4TET C68 135 3.724 3.728 0.008 - 4TET C69 136 3.792 3.849 -0.035 - 4TET C70 137 3.746 3.926 -0.136 - 4TET C71 138 3.628 3.891 -0.203 - 4TET C72 139 3.576 3.975 -0.314 - 4TET C73 140 3.561 4.116 -0.313 - 4TET C74 141 3.511 4.187 -0.423 - 4TET C75 142 3.485 4.114 -0.540 - 4TET O8 143 3.457 4.189 -0.655 - 4TET C76 144 3.442 4.118 -0.772 - 4TET C77 145 3.502 3.977 -0.541 - 4TET C78 146 3.543 3.903 -0.430 - 4TET C79 147 3.587 4.197 -0.197 - 4TET C80 148 3.647 4.318 -0.203 - 4TET C81 149 3.688 4.388 -0.093 - 4TET C82 150 3.647 4.343 0.039 - 4TET C83 151 3.568 4.233 0.044 - 4TET C84 152 3.544 4.152 -0.073 - 4TET C85 153 3.512 4.182 0.177 - 4TET N4 154 3.592 4.068 0.222 - 4TET C86 155 3.369 4.133 0.168 - 4TET C87 156 3.558 3.779 -0.164 - 4TET C88 157 3.607 3.693 -0.061 - 4TET H58 158 3.880 3.892 0.011 - 4TET H59 159 3.799 4.020 -0.148 - 4TET H60 160 3.502 4.296 -0.421 - 4TET H61 161 3.430 4.189 -0.854 - 4TET H62 162 3.359 4.047 -0.772 - 4TET H63 163 3.537 4.070 -0.796 - 4TET H64 164 3.490 3.912 -0.626 - 4TET H65 165 3.547 3.795 -0.431 - 4TET H66 166 3.669 4.359 -0.302 - 4TET H67 167 3.752 4.476 -0.101 - 4TET H68 168 3.675 4.391 0.132 - 4TET H69 169 3.489 4.059 -0.070 - 4TET H70 170 3.520 4.259 0.255 - 4TET H71 171 3.595 3.983 0.167 - 4TET H72 172 3.362 4.038 0.113 - 4TET H73 173 3.301 4.208 0.129 - 4TET H74 174 3.336 4.118 0.272 - 4TET H75 175 3.468 3.744 -0.213 - 4TET H76 176 3.552 3.605 -0.031 - 5CAP C89 177 3.985 2.515 0.878 - 5CAP O9 178 3.997 2.586 0.752 - 5CAP H77 179 4.082 2.486 0.919 - 5CAP H78 180 3.927 2.422 0.867 - 5CAP H79 181 3.932 2.574 0.952 - 6CAP C90 182 3.960 4.149 0.458 - 6CAP C91 183 3.897 4.231 0.348 - 6CAP C92 184 3.962 4.207 0.213 - 6CAP C93 185 3.914 4.375 0.380 - 6CAP O10 186 3.756 4.205 0.336 - 6CAP C94 187 3.708 4.085 0.286 - 6CAP O11 188 3.769 3.981 0.295 - 6CAP H80 189 4.056 4.194 0.485 - 6CAP H81 190 3.970 4.044 0.428 - 6CAP H82 191 3.899 4.151 0.548 - 6CAP H83 192 3.978 4.101 0.193 - 6CAP H84 193 4.061 4.255 0.208 - 6CAP H85 194 3.899 4.253 0.136 - 6CAP H86 195 3.854 4.401 0.468 - 6CAP H87 196 4.018 4.397 0.407 - 6CAP H88 197 3.886 4.437 0.295 - 4.33507 4.33507 4.33507 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 169800.0 - 197 - 1TET C1 1 3.644 2.775 0.567 - 1TET O1 2 3.546 2.700 0.552 - 1TET C2 3 3.771 2.748 0.494 - 1TET C3 4 3.769 2.664 0.392 - 1TET C4 5 3.888 2.642 0.317 - 1TET C5 6 4.003 2.712 0.345 - 1TET C6 7 4.121 2.683 0.266 - 1TET C7 8 4.192 2.773 0.185 - 1TET C8 9 4.305 2.729 0.115 - 1TET C9 10 4.352 2.595 0.132 - 1TET O2 11 4.465 2.562 0.063 - 1TET C10 12 4.526 2.429 0.083 - 1TET C11 13 4.287 2.511 0.221 - 1TET C12 14 4.168 2.554 0.278 - 1TET C13 15 4.155 2.917 0.171 - 1TET C14 16 4.248 3.017 0.169 - 1TET C15 17 4.217 3.149 0.139 - 1TET C16 18 4.079 3.189 0.137 - 1TET C17 19 3.983 3.091 0.156 - 1TET C18 20 4.024 2.954 0.156 - 1TET C19 21 3.840 3.126 0.149 - 1TET N1 22 3.805 3.209 0.034 - 1TET C20 23 3.796 3.188 0.279 - 1TET C21 24 4.011 2.801 0.451 - 1TET C22 25 3.892 2.818 0.530 - 1TET H1 26 3.679 2.616 0.355 - 1TET H2 27 3.894 2.569 0.238 - 1TET H3 28 4.361 2.799 0.053 - 1TET H4 29 4.547 2.414 0.190 - 1TET H5 30 4.623 2.425 0.032 - 1TET H6 31 4.464 2.346 0.049 - 1TET H7 32 4.320 2.408 0.231 - 1TET H8 33 4.116 2.483 0.343 - 1TET H9 34 4.356 3.000 0.176 - 1TET H10 35 4.293 3.224 0.123 - 1TET H11 36 4.045 3.292 0.129 - 1TET H12 37 3.943 2.882 0.155 - 1TET H13 38 3.779 3.035 0.140 - 1TET H14 39 3.822 3.309 0.047 - 1TET H15 40 3.687 3.194 0.282 - 1TET H16 41 3.831 3.291 0.288 - 1TET H17 42 3.826 3.133 0.369 - 1TET H18 43 4.101 2.853 0.480 - 1TET H19 44 3.900 2.889 0.613 - 2TET C23 45 3.751 3.164 -0.086 - 2TET O3 46 3.731 3.043 -0.103 - 2TET C24 47 3.728 3.258 -0.201 - 2TET C25 48 3.749 3.396 -0.198 - 2TET C26 49 3.719 3.478 -0.312 - 2TET C27 50 3.673 3.420 -0.432 - 2TET C28 51 3.631 3.496 -0.547 - 2TET C29 52 3.722 3.551 -0.644 - 2TET C30 53 3.664 3.620 -0.757 - 2TET C31 54 3.529 3.637 -0.767 - 2TET O4 55 3.479 3.694 -0.883 - 2TET C32 56 3.377 3.791 -0.879 - 2TET C33 57 3.450 3.602 -0.666 - 2TET C34 58 3.493 3.523 -0.559 - 2TET C35 59 3.864 3.532 -0.644 - 2TET C36 60 3.924 3.406 -0.625 - 2TET C37 61 4.065 3.402 -0.632 - 2TET C38 62 4.145 3.511 -0.647 - 2TET C39 63 4.079 3.635 -0.660 - 2TET C40 64 3.941 3.640 -0.666 - 2TET C41 65 4.160 3.767 -0.673 - 2TET N2 66 4.169 3.841 -0.547 - 2TET C42 67 4.100 3.861 -0.783 - 2TET C43 68 3.650 3.282 -0.438 - 2TET C44 69 3.682 3.204 -0.326 - 2TET H20 70 3.787 3.457 -0.115 - 2TET H21 71 3.723 3.586 -0.297 - 2TET H22 72 3.728 3.650 -0.840 - 2TET H23 73 3.397 3.868 -0.804 - 2TET H24 74 3.277 3.748 -0.873 - 2TET H25 75 3.386 3.849 -0.972 - 2TET H26 76 3.343 3.625 -0.666 - 2TET H27 77 3.428 3.490 -0.479 - 2TET H28 78 3.865 3.316 -0.607 - 2TET H29 79 4.124 3.313 -0.613 - 2TET H30 80 4.252 3.496 -0.649 - 2TET H31 81 3.891 3.737 -0.672 - 2TET H32 82 4.260 3.737 -0.708 - 2TET H33 83 4.089 3.843 -0.484 - 2TET H34 84 4.084 3.800 -0.872 - 2TET H35 85 4.164 3.943 -0.815 - 2TET H36 86 4.005 3.907 -0.751 - 2TET H37 87 3.613 3.226 -0.524 - 2TET H38 88 3.670 3.097 -0.336 - 3TET C45 89 4.281 3.915 -0.509 - 3TET O5 90 4.378 3.922 -0.586 - 3TET C46 91 4.295 3.985 -0.372 - 3TET C47 92 4.203 3.961 -0.270 - 3TET C48 93 4.220 4.000 -0.140 - 3TET C49 94 4.333 4.076 -0.109 - 3TET C50 95 4.351 4.118 0.032 - 3TET C51 96 4.329 4.039 0.146 - 3TET C52 97 4.327 4.100 0.274 - 3TET C53 98 4.367 4.234 0.292 - 3TET O6 99 4.377 4.289 0.420 - 3TET C54 100 4.435 4.198 0.517 - 3TET C55 101 4.387 4.312 0.180 - 3TET C56 102 4.385 4.257 0.054 - 3TET C57 103 4.302 3.898 0.142 - 3TET C58 104 4.387 3.815 0.073 - 3TET C59 105 4.355 3.682 0.066 - 3TET C60 106 4.248 3.628 0.134 - 3TET C61 107 4.163 3.707 0.209 - 3TET C62 108 4.187 3.843 0.206 - 3TET C63 109 4.043 3.646 0.282 - 3TET N3 110 3.925 3.692 0.215 - 3TET C64 111 4.047 3.694 0.425 - 3TET C65 112 4.422 4.115 -0.213 - 3TET C66 113 4.408 4.069 -0.344 - 3TET H39 114 4.117 3.900 -0.298 - 3TET H40 115 4.153 3.964 -0.063 - 3TET H41 116 4.299 4.043 0.363 - 3TET H42 117 4.459 4.262 0.602 - 3TET H43 118 4.530 4.160 0.477 - 3TET H44 119 4.363 4.120 0.547 - 3TET H45 120 4.413 4.417 0.188 - 3TET H46 121 4.401 4.317 -0.035 - 3TET H47 122 4.473 3.864 0.030 - 3TET H48 123 4.419 3.617 0.006 - 3TET H49 124 4.240 3.520 0.128 - 3TET H50 125 4.118 3.909 0.258 - 3TET H51 126 4.048 3.537 0.285 - 3TET H52 127 3.899 3.790 0.224 - 3TET H53 128 3.953 3.662 0.472 - 3TET H54 129 4.060 3.803 0.431 - 3TET H55 130 4.131 3.655 0.482 - 3TET H56 131 4.506 4.181 -0.196 - 3TET H57 132 4.485 4.079 -0.419 - 4TET C67 133 3.850 3.615 0.129 - 4TET O7 134 3.850 3.492 0.130 - 4TET C68 135 3.754 3.694 0.047 - 4TET C69 136 3.636 3.632 0.004 - 4TET C70 137 3.543 3.703 -0.076 - 4TET C71 138 3.577 3.829 -0.132 - 4TET C72 139 3.484 3.897 -0.228 - 4TET C73 140 3.433 4.030 -0.217 - 4TET C74 141 3.373 4.082 -0.335 - 4TET C75 142 3.347 4.011 -0.451 - 4TET O8 143 3.287 4.054 -0.566 - 4TET C76 144 3.180 4.156 -0.558 - 4TET C77 145 3.394 3.877 -0.453 - 4TET C78 146 3.464 3.827 -0.346 - 4TET C79 147 3.462 4.118 -0.096 - 4TET C80 148 3.516 4.242 -0.114 - 4TET C81 149 3.559 4.318 -0.003 - 4TET C82 150 3.552 4.262 0.123 - 4TET C83 151 3.508 4.131 0.140 - 4TET C84 152 3.460 4.063 0.032 - 4TET C85 153 3.516 4.081 0.281 - 4TET N4 154 3.634 3.993 0.294 - 4TET C86 155 3.387 4.009 0.332 - 4TET C87 156 3.697 3.887 -0.088 - 4TET C88 157 3.782 3.822 -0.001 - 4TET H58 158 3.618 3.529 0.036 - 4TET H59 159 3.457 3.646 -0.111 - 4TET H60 160 3.337 4.184 -0.327 - 4TET H61 161 3.207 4.247 -0.503 - 4TET H62 162 3.087 4.117 -0.517 - 4TET H63 163 3.157 4.195 -0.658 - 4TET H64 164 3.386 3.823 -0.547 - 4TET H65 165 3.493 3.722 -0.354 - 4TET H66 166 3.528 4.282 -0.213 - 4TET H67 167 3.582 4.423 -0.017 - 4TET H68 168 3.599 4.319 0.203 - 4TET H69 169 3.422 3.963 0.045 - 4TET H70 170 3.541 4.166 0.346 - 4TET H71 171 3.634 3.905 0.242 - 4TET H72 172 3.295 4.070 0.329 - 4TET H73 173 3.393 3.967 0.434 - 4TET H74 174 3.372 3.924 0.265 - 4TET H75 175 3.712 3.990 -0.120 - 4TET H76 176 3.873 3.875 0.029 - 5CAP C89 177 3.546 2.879 0.758 - 5CAP O9 178 3.650 2.878 0.658 - 5CAP H77 179 3.443 2.868 0.722 - 5CAP H78 180 3.567 2.971 0.813 - 5CAP H79 181 3.566 2.791 0.821 - 6CAP C90 182 3.886 4.363 0.418 - 6CAP C91 183 3.908 4.228 0.354 - 6CAP C92 184 4.007 4.159 0.438 - 6CAP C93 185 3.964 4.245 0.211 - 6CAP O10 186 3.779 4.161 0.366 - 6CAP C94 187 3.764 4.041 0.308 - 6CAP O11 188 3.851 3.967 0.266 - 6CAP H80 189 3.877 4.361 0.526 - 6CAP H81 190 3.796 4.409 0.375 - 6CAP H82 191 3.963 4.438 0.396 - 6CAP H83 192 4.039 4.061 0.402 - 6CAP H84 193 3.963 4.144 0.538 - 6CAP H85 194 4.101 4.212 0.448 - 6CAP H86 195 4.014 4.153 0.179 - 6CAP H87 196 3.882 4.276 0.145 - 6CAP H88 197 4.044 4.319 0.212 - 4.31667 4.31667 4.31667 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170000.0 - 197 - 1TET C1 1 4.069 2.665 0.769 - 1TET O1 2 4.146 2.582 0.818 - 1TET C2 3 4.121 2.730 0.645 - 1TET C3 4 4.243 2.703 0.584 - 1TET C4 5 4.294 2.777 0.482 - 1TET C5 6 4.218 2.877 0.425 - 1TET C6 7 4.270 2.967 0.309 - 1TET C7 8 4.185 3.011 0.203 - 1TET C8 9 4.235 3.106 0.112 - 1TET C9 10 4.363 3.153 0.116 - 1TET O2 11 4.399 3.247 0.026 - 1TET C10 12 4.532 3.261 -0.012 - 1TET C11 13 4.447 3.111 0.219 - 1TET C12 14 4.403 3.016 0.315 - 1TET C13 15 4.053 2.954 0.175 - 1TET C14 16 4.028 2.814 0.165 - 1TET C15 17 3.899 2.762 0.128 - 1TET C16 18 3.792 2.850 0.123 - 1TET C17 19 3.811 2.987 0.118 - 1TET C18 20 3.943 3.037 0.142 - 1TET C19 21 3.692 3.084 0.094 - 1TET N1 22 3.713 3.166 -0.025 - 1TET C20 23 3.662 3.163 0.221 - 1TET C21 24 4.093 2.905 0.476 - 1TET C22 25 4.048 2.827 0.580 - 1TET H1 26 4.298 2.621 0.627 - 1TET H2 27 4.393 2.745 0.450 - 1TET H3 28 4.179 3.144 0.028 - 1TET H4 29 4.583 3.312 0.069 - 1TET H5 30 4.536 3.326 -0.100 - 1TET H6 31 4.574 3.166 -0.045 - 1TET H7 32 4.550 3.146 0.221 - 1TET H8 33 4.473 2.979 0.391 - 1TET H9 34 4.114 2.750 0.176 - 1TET H10 35 3.889 2.654 0.122 - 1TET H11 36 3.697 2.800 0.105 - 1TET H12 37 3.968 3.142 0.139 - 1TET H13 38 3.598 3.030 0.074 - 1TET H14 39 3.748 3.261 -0.009 - 1TET H15 40 3.749 3.213 0.265 - 1TET H16 41 3.620 3.095 0.296 - 1TET H17 42 3.590 3.244 0.208 - 1TET H18 43 4.032 2.986 0.438 - 1TET H19 44 3.952 2.864 0.617 - 2TET C23 45 3.643 3.130 -0.140 - 2TET O3 46 3.630 3.010 -0.164 - 2TET C24 47 3.612 3.233 -0.251 - 2TET C25 48 3.665 3.364 -0.241 - 2TET C26 49 3.639 3.459 -0.347 - 2TET C27 50 3.564 3.424 -0.460 - 2TET C28 51 3.536 3.518 -0.567 - 2TET C29 52 3.644 3.579 -0.641 - 2TET C30 53 3.615 3.686 -0.724 - 2TET C31 54 3.486 3.717 -0.756 - 2TET O4 55 3.462 3.817 -0.851 - 2TET C32 56 3.329 3.865 -0.876 - 2TET C33 57 3.380 3.651 -0.696 - 2TET C34 58 3.403 3.550 -0.601 - 2TET C35 59 3.787 3.534 -0.637 - 2TET C36 60 3.807 3.397 -0.640 - 2TET C37 61 3.939 3.349 -0.622 - 2TET C38 62 4.050 3.439 -0.625 - 2TET C39 63 4.030 3.575 -0.627 - 2TET C40 64 3.899 3.619 -0.635 - 2TET C41 65 4.155 3.666 -0.645 - 2TET N2 66 4.158 3.744 -0.526 - 2TET C42 67 4.156 3.760 -0.768 - 2TET C43 68 3.511 3.287 -0.468 - 2TET C44 69 3.539 3.197 -0.363 - 2TET H20 70 3.720 3.404 -0.156 - 2TET H21 71 3.669 3.563 -0.341 - 2TET H22 72 3.695 3.733 -0.781 - 2TET H23 73 3.325 3.953 -0.941 - 2TET H24 74 3.276 3.891 -0.784 - 2TET H25 75 3.272 3.786 -0.926 - 2TET H26 76 3.277 3.669 -0.723 - 2TET H27 77 3.321 3.498 -0.553 - 2TET H28 78 3.728 3.327 -0.656 - 2TET H29 79 3.944 3.242 -0.611 - 2TET H30 80 4.147 3.393 -0.618 - 2TET H31 81 3.875 3.725 -0.644 - 2TET H32 82 4.244 3.604 -0.656 - 2TET H33 83 4.072 3.765 -0.473 - 2TET H34 84 4.100 3.714 -0.849 - 2TET H35 85 4.260 3.767 -0.803 - 2TET H36 86 4.120 3.861 -0.745 - 2TET H37 87 3.455 3.247 -0.552 - 2TET H38 88 3.496 3.098 -0.361 - 3TET C45 89 4.275 3.779 -0.461 - 3TET O5 90 4.381 3.768 -0.519 - 3TET C46 91 4.282 3.831 -0.322 - 3TET C47 92 4.170 3.812 -0.234 - 3TET C48 93 4.185 3.850 -0.097 - 3TET C49 94 4.299 3.906 -0.046 - 3TET C50 95 4.308 3.940 0.098 - 3TET C51 96 4.261 3.861 0.206 - 3TET C52 97 4.277 3.905 0.334 - 3TET C53 98 4.354 4.021 0.368 - 3TET O6 99 4.363 4.047 0.500 - 3TET C54 100 4.420 4.176 0.534 - 3TET C55 101 4.407 4.097 0.258 - 3TET C56 102 4.376 4.062 0.125 - 3TET C57 103 4.200 3.726 0.191 - 3TET C58 104 4.259 3.618 0.119 - 3TET C59 105 4.187 3.500 0.102 - 3TET C60 106 4.061 3.481 0.160 - 3TET C61 107 4.003 3.584 0.236 - 3TET C62 108 4.069 3.707 0.244 - 3TET C63 109 3.871 3.557 0.301 - 3TET N3 110 3.767 3.630 0.237 - 3TET C64 111 3.859 3.589 0.452 - 3TET C65 112 4.408 3.928 -0.141 - 3TET C66 113 4.400 3.883 -0.269 - 3TET H39 114 4.080 3.773 -0.281 - 3TET H40 115 4.097 3.857 -0.034 - 3TET H41 116 4.247 3.838 0.414 - 3TET H42 117 4.422 4.171 0.643 - 3TET H43 118 4.359 4.259 0.497 - 3TET H44 119 4.521 4.187 0.497 - 3TET H45 120 4.451 4.193 0.281 - 3TET H46 121 4.408 4.124 0.042 - 3TET H47 122 4.355 3.630 0.070 - 3TET H48 123 4.230 3.424 0.039 - 3TET H49 124 4.003 3.391 0.144 - 3TET H50 125 4.034 3.791 0.303 - 3TET H51 126 3.854 3.449 0.301 - 3TET H52 127 3.760 3.730 0.254 - 3TET H53 128 3.937 3.541 0.511 - 3TET H54 129 3.763 3.562 0.496 - 3TET H55 130 3.870 3.698 0.462 - 3TET H56 131 4.505 3.964 -0.109 - 3TET H57 132 4.484 3.885 -0.338 - 4TET C67 133 3.717 3.584 0.119 - 4TET O7 134 3.717 3.462 0.103 - 4TET C68 135 3.667 3.689 0.012 - 4TET C69 136 3.734 3.812 0.002 - 4TET C70 137 3.700 3.909 -0.095 - 4TET C71 138 3.598 3.884 -0.190 - 4TET C72 139 3.574 3.984 -0.301 - 4TET C73 140 3.579 4.128 -0.276 - 4TET C74 141 3.558 4.213 -0.387 - 4TET C75 142 3.535 4.166 -0.516 - 4TET O8 143 3.532 4.260 -0.620 - 4TET C76 144 3.542 4.211 -0.755 - 4TET C77 145 3.529 4.025 -0.534 - 4TET C78 146 3.544 3.937 -0.431 - 4TET C79 147 3.599 4.190 -0.149 - 4TET C80 148 3.687 4.298 -0.137 - 4TET C81 149 3.703 4.361 -0.016 - 4TET C82 150 3.638 4.324 0.099 - 4TET C83 151 3.547 4.217 0.092 - 4TET C84 152 3.526 4.153 -0.034 - 4TET C85 153 3.489 4.158 0.223 - 4TET N4 154 3.567 4.041 0.256 - 4TET C86 155 3.347 4.111 0.210 - 4TET C87 156 3.528 3.761 -0.182 - 4TET C88 157 3.570 3.666 -0.080 - 4TET H58 158 3.814 3.821 0.075 - 4TET H59 159 3.753 4.003 -0.101 - 4TET H60 160 3.559 4.321 -0.373 - 4TET H61 161 3.640 4.164 -0.769 - 4TET H62 162 3.536 4.294 -0.826 - 4TET H63 163 3.462 4.136 -0.763 - 4TET H64 164 3.504 3.980 -0.630 - 4TET H65 165 3.523 3.832 -0.445 - 4TET H66 166 3.740 4.339 -0.222 - 4TET H67 167 3.778 4.441 -0.003 - 4TET H68 168 3.658 4.380 0.191 - 4TET H69 169 3.457 4.070 -0.042 - 4TET H70 170 3.494 4.233 0.302 - 4TET H71 171 3.527 3.954 0.221 - 4TET H72 172 3.339 4.025 0.142 - 4TET H73 173 3.283 4.189 0.169 - 4TET H74 174 3.307 4.085 0.308 - 4TET H75 175 3.449 3.734 -0.251 - 4TET H76 176 3.515 3.573 -0.078 - 5CAP C89 177 3.914 2.625 0.939 - 5CAP O9 178 3.947 2.703 0.818 - 5CAP H77 179 3.828 2.669 0.991 - 5CAP H78 180 3.993 2.623 1.016 - 5CAP H79 181 3.889 2.522 0.914 - 6CAP C90 182 3.956 4.064 0.462 - 6CAP C91 183 3.908 4.150 0.341 - 6CAP C92 184 3.974 4.120 0.202 - 6CAP C93 185 3.945 4.294 0.386 - 6CAP O10 186 3.764 4.145 0.329 - 6CAP C94 187 3.700 4.035 0.294 - 6CAP O11 188 3.743 3.918 0.295 - 6CAP H80 189 4.056 4.095 0.492 - 6CAP H81 190 3.951 3.957 0.439 - 6CAP H82 191 3.890 4.082 0.548 - 6CAP H83 192 3.961 4.204 0.133 - 6CAP H84 193 3.928 4.034 0.153 - 6CAP H85 194 4.082 4.103 0.216 - 6CAP H86 195 3.895 4.312 0.483 - 6CAP H87 196 4.052 4.314 0.398 - 6CAP H88 197 3.904 4.370 0.319 - 4.31988 4.31988 4.31988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170200.0 - 197 - 1TET C1 1 3.959 2.644 0.744 - 1TET O1 2 3.963 2.520 0.759 - 1TET C2 3 4.020 2.700 0.615 - 1TET C3 4 4.118 2.626 0.542 - 1TET C4 5 4.173 2.676 0.424 - 1TET C5 6 4.134 2.793 0.368 - 1TET C6 7 4.200 2.860 0.249 - 1TET C7 8 4.131 2.924 0.142 - 1TET C8 9 4.199 3.006 0.054 - 1TET C9 10 4.343 3.028 0.065 - 1TET O2 11 4.400 3.107 -0.035 - 1TET C10 12 4.499 3.199 0.011 - 1TET C11 13 4.409 2.955 0.167 - 1TET C12 14 4.338 2.877 0.260 - 1TET C13 15 3.989 2.901 0.125 - 1TET C14 16 3.926 2.779 0.107 - 1TET C15 17 3.790 2.775 0.097 - 1TET C16 18 3.709 2.889 0.099 - 1TET C17 19 3.768 3.018 0.108 - 1TET C18 20 3.908 3.018 0.116 - 1TET C19 21 3.685 3.147 0.115 - 1TET N1 22 3.702 3.222 -0.008 - 1TET C20 23 3.714 3.220 0.242 - 1TET C21 24 4.021 2.861 0.429 - 1TET C22 25 3.969 2.818 0.555 - 1TET H1 26 4.159 2.536 0.587 - 1TET H2 27 4.255 2.625 0.375 - 1TET H3 28 4.141 3.064 -0.017 - 1TET H4 29 4.460 3.248 0.101 - 1TET H5 30 4.516 3.275 -0.065 - 1TET H6 31 4.591 3.142 0.029 - 1TET H7 32 4.518 2.968 0.173 - 1TET H8 33 4.397 2.829 0.337 - 1TET H9 34 3.986 2.690 0.096 - 1TET H10 35 3.735 2.681 0.094 - 1TET H11 36 3.601 2.882 0.088 - 1TET H12 37 3.963 3.112 0.117 - 1TET H13 38 3.580 3.119 0.122 - 1TET H14 39 3.766 3.302 -0.009 - 1TET H15 40 3.814 3.263 0.240 - 1TET H16 41 3.715 3.160 0.334 - 1TET H17 42 3.645 3.304 0.254 - 1TET H18 43 3.984 2.952 0.382 - 1TET H19 44 3.889 2.872 0.604 - 2TET C23 45 3.607 3.228 -0.107 - 2TET O3 46 3.506 3.153 -0.105 - 2TET C24 47 3.615 3.325 -0.219 - 2TET C25 48 3.726 3.418 -0.224 - 2TET C26 49 3.731 3.501 -0.339 - 2TET C27 50 3.636 3.503 -0.439 - 2TET C28 51 3.638 3.593 -0.553 - 2TET C29 52 3.743 3.602 -0.649 - 2TET C30 53 3.731 3.686 -0.765 - 2TET C31 54 3.619 3.768 -0.790 - 2TET O4 55 3.597 3.855 -0.895 - 2TET C32 56 3.696 3.862 -1.001 - 2TET C33 57 3.520 3.759 -0.691 - 2TET C34 58 3.525 3.673 -0.581 - 2TET C35 59 3.868 3.525 -0.629 - 2TET C36 60 3.867 3.384 -0.603 - 2TET C37 61 3.985 3.314 -0.595 - 2TET C38 62 4.109 3.373 -0.614 - 2TET C39 63 4.106 3.511 -0.628 - 2TET C40 64 3.988 3.585 -0.639 - 2TET C41 65 4.241 3.589 -0.648 - 2TET N2 66 4.239 3.686 -0.541 - 2TET C42 67 4.245 3.663 -0.779 - 2TET C43 68 3.529 3.417 -0.427 - 2TET C44 69 3.516 3.326 -0.322 - 2TET H20 70 3.810 3.432 -0.157 - 2TET H21 71 3.816 3.567 -0.348 - 2TET H22 72 3.804 3.674 -0.844 - 2TET H23 73 3.797 3.871 -0.960 - 2TET H24 74 3.676 3.945 -1.068 - 2TET H25 75 3.695 3.767 -1.055 - 2TET H26 76 3.429 3.819 -0.703 - 2TET H27 77 3.441 3.664 -0.512 - 2TET H28 78 3.779 3.322 -0.592 - 2TET H29 79 3.977 3.205 -0.587 - 2TET H30 80 4.206 3.326 -0.624 - 2TET H31 81 3.991 3.692 -0.660 - 2TET H32 82 4.329 3.524 -0.643 - 2TET H33 83 4.152 3.704 -0.491 - 2TET H34 84 4.229 3.591 -0.859 - 2TET H35 85 4.346 3.702 -0.789 - 2TET H36 86 4.168 3.740 -0.781 - 2TET H37 87 3.458 3.418 -0.509 - 2TET H38 88 3.443 3.245 -0.319 - 3TET C45 89 4.354 3.726 -0.473 - 3TET O5 90 4.462 3.690 -0.519 - 3TET C46 91 4.355 3.811 -0.349 - 3TET C47 92 4.238 3.866 -0.296 - 3TET C48 93 4.237 3.935 -0.171 - 3TET C49 94 4.355 3.950 -0.104 - 3TET C50 95 4.360 4.011 0.029 - 3TET C51 96 4.322 3.935 0.144 - 3TET C52 97 4.321 4.000 0.273 - 3TET C53 98 4.355 4.135 0.289 - 3TET O6 99 4.350 4.193 0.414 - 3TET C54 100 4.315 4.340 0.400 - 3TET C55 101 4.400 4.202 0.172 - 3TET C56 102 4.401 4.140 0.046 - 3TET C57 103 4.286 3.795 0.139 - 3TET C58 104 4.375 3.698 0.091 - 3TET C59 105 4.340 3.563 0.104 - 3TET C60 106 4.222 3.519 0.162 - 3TET C61 107 4.139 3.618 0.222 - 3TET C62 108 4.173 3.755 0.214 - 3TET C63 109 3.999 3.576 0.264 - 3TET N3 110 3.902 3.661 0.191 - 3TET C64 111 3.979 3.603 0.415 - 3TET C65 112 4.473 3.902 -0.158 - 3TET C66 113 4.471 3.833 -0.280 - 3TET H39 114 4.147 3.862 -0.354 - 3TET H40 115 4.148 3.975 -0.124 - 3TET H41 116 4.297 3.944 0.363 - 3TET H42 117 4.274 4.368 0.497 - 3TET H43 118 4.238 4.358 0.325 - 3TET H44 119 4.399 4.405 0.378 - 3TET H45 120 4.440 4.303 0.179 - 3TET H46 121 4.431 4.201 -0.039 - 3TET H47 122 4.472 3.721 0.047 - 3TET H48 123 4.415 3.497 0.060 - 3TET H49 124 4.205 3.413 0.175 - 3TET H50 125 4.102 3.825 0.260 - 3TET H51 126 3.984 3.469 0.248 - 3TET H52 127 3.914 3.763 0.203 - 3TET H53 128 4.042 3.528 0.465 - 3TET H54 129 3.877 3.580 0.443 - 3TET H55 130 3.999 3.707 0.441 - 3TET H56 131 4.568 3.917 -0.106 - 3TET H57 132 4.567 3.798 -0.318 - 4TET C67 133 3.815 3.615 0.095 - 4TET O7 134 3.823 3.493 0.073 - 4TET C68 135 3.728 3.705 0.022 - 4TET C69 136 3.759 3.839 -0.004 - 4TET C70 137 3.667 3.920 -0.075 - 4TET C71 138 3.545 3.871 -0.123 - 4TET C72 139 3.454 3.949 -0.209 - 4TET C73 140 3.407 4.080 -0.185 - 4TET C74 141 3.310 4.139 -0.275 - 4TET C75 142 3.262 4.078 -0.389 - 4TET O8 143 3.171 4.141 -0.469 - 4TET C76 144 3.152 4.099 -0.608 - 4TET C77 145 3.318 3.949 -0.413 - 4TET C78 146 3.404 3.888 -0.324 - 4TET C79 147 3.445 4.158 -0.068 - 4TET C80 148 3.485 4.293 -0.083 - 4TET C81 149 3.548 4.359 0.022 - 4TET C82 150 3.559 4.298 0.149 - 4TET C83 151 3.505 4.170 0.168 - 4TET C84 152 3.456 4.101 0.055 - 4TET C85 153 3.497 4.107 0.302 - 4TET N4 154 3.588 3.992 0.314 - 4TET C86 155 3.353 4.050 0.338 - 4TET C87 156 3.516 3.738 -0.096 - 4TET C88 157 3.608 3.655 -0.026 - 4TET H58 158 3.854 3.883 0.028 - 4TET H59 159 3.699 4.022 -0.093 - 4TET H60 160 3.274 4.240 -0.260 - 4TET H61 161 3.252 4.085 -0.650 - 4TET H62 162 3.094 4.172 -0.666 - 4TET H63 163 3.100 4.003 -0.608 - 4TET H64 164 3.285 3.891 -0.499 - 4TET H65 165 3.434 3.785 -0.342 - 4TET H66 166 3.492 4.330 -0.185 - 4TET H67 167 3.583 4.460 0.005 - 4TET H68 168 3.609 4.344 0.234 - 4TET H69 169 3.422 3.999 0.069 - 4TET H70 170 3.520 4.183 0.377 - 4TET H71 171 3.569 3.913 0.253 - 4TET H72 172 3.295 4.142 0.349 - 4TET H73 173 3.344 3.993 0.430 - 4TET H74 174 3.316 3.979 0.263 - 4TET H75 175 3.423 3.696 -0.131 - 4TET H76 176 3.591 3.550 -0.011 - 5CAP C89 177 3.809 2.677 0.923 - 5CAP O9 178 3.901 2.732 0.825 - 5CAP H77 179 3.860 2.613 0.993 - 5CAP H78 180 3.730 2.616 0.878 - 5CAP H79 181 3.757 2.759 0.976 - 6CAP C90 182 3.991 4.077 0.469 - 6CAP C91 183 3.918 4.158 0.359 - 6CAP C92 184 3.969 4.123 0.214 - 6CAP C93 185 3.920 4.307 0.389 - 6CAP O10 186 3.773 4.137 0.359 - 6CAP C94 187 3.726 4.012 0.329 - 6CAP O11 188 3.794 3.905 0.313 - 6CAP H80 189 4.086 4.130 0.485 - 6CAP H81 190 3.996 3.973 0.437 - 6CAP H82 191 3.931 4.073 0.561 - 6CAP H83 192 3.892 4.151 0.140 - 6CAP H84 193 3.986 4.015 0.204 - 6CAP H85 194 4.057 4.185 0.201 - 6CAP H86 195 3.870 4.328 0.485 - 6CAP H87 196 4.021 4.344 0.407 - 6CAP H88 197 3.869 4.372 0.317 - 4.32663 4.32663 4.32663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170400.0 - 197 - 1TET C1 1 3.974 2.502 0.627 - 1TET O1 2 4.022 2.390 0.627 - 1TET C2 3 4.051 2.611 0.567 - 1TET C3 4 4.185 2.592 0.522 - 1TET C4 5 4.246 2.696 0.450 - 1TET C5 6 4.181 2.814 0.412 - 1TET C6 7 4.242 2.913 0.323 - 1TET C7 8 4.176 2.963 0.206 - 1TET C8 9 4.248 3.046 0.112 - 1TET C9 10 4.375 3.090 0.133 - 1TET O2 11 4.433 3.172 0.042 - 1TET C10 12 4.550 3.252 0.073 - 1TET C11 13 4.437 3.039 0.245 - 1TET C12 14 4.372 2.961 0.339 - 1TET C13 15 4.035 2.938 0.170 - 1TET C14 16 3.986 2.813 0.129 - 1TET C15 17 3.853 2.788 0.095 - 1TET C16 18 3.762 2.901 0.101 - 1TET C17 19 3.805 3.030 0.131 - 1TET C18 20 3.944 3.045 0.165 - 1TET C19 21 3.703 3.140 0.136 - 1TET N1 22 3.693 3.209 0.011 - 1TET C20 23 3.733 3.243 0.248 - 1TET C21 24 4.054 2.836 0.461 - 1TET C22 25 3.991 2.738 0.540 - 1TET H1 26 4.242 2.503 0.543 - 1TET H2 27 4.348 2.675 0.421 - 1TET H3 28 4.202 3.077 0.018 - 1TET H4 29 4.534 3.302 0.169 - 1TET H5 30 4.558 3.332 -0.000 - 1TET H6 31 4.639 3.190 0.090 - 1TET H7 32 4.538 3.070 0.268 - 1TET H8 33 4.423 2.940 0.433 - 1TET H9 34 4.048 2.724 0.141 - 1TET H10 35 3.824 2.685 0.074 - 1TET H11 36 3.659 2.888 0.068 - 1TET H12 37 3.973 3.145 0.198 - 1TET H13 38 3.608 3.090 0.152 - 1TET H14 39 3.724 3.306 0.007 - 1TET H15 40 3.828 3.296 0.233 - 1TET H16 41 3.741 3.195 0.346 - 1TET H17 42 3.656 3.320 0.241 - 1TET H18 43 3.999 2.926 0.439 - 1TET H19 44 3.894 2.758 0.585 - 2TET C23 45 3.604 3.185 -0.093 - 2TET O3 46 3.545 3.074 -0.090 - 2TET C24 47 3.587 3.280 -0.203 - 2TET C25 48 3.688 3.380 -0.224 - 2TET C26 49 3.679 3.465 -0.329 - 2TET C27 50 3.570 3.461 -0.418 - 2TET C28 51 3.562 3.549 -0.539 - 2TET C29 52 3.665 3.574 -0.635 - 2TET C30 53 3.648 3.680 -0.726 - 2TET C31 54 3.520 3.740 -0.747 - 2TET O4 55 3.485 3.827 -0.843 - 2TET C32 56 3.561 3.826 -0.960 - 2TET C33 57 3.415 3.698 -0.658 - 2TET C34 58 3.437 3.612 -0.552 - 2TET C35 59 3.800 3.508 -0.621 - 2TET C36 60 3.807 3.368 -0.594 - 2TET C37 61 3.930 3.303 -0.596 - 2TET C38 62 4.051 3.382 -0.606 - 2TET C39 63 4.041 3.517 -0.624 - 2TET C40 64 3.919 3.585 -0.626 - 2TET C41 65 4.170 3.593 -0.647 - 2TET N2 66 4.180 3.694 -0.540 - 2TET C42 67 4.168 3.663 -0.780 - 2TET C43 68 3.473 3.361 -0.395 - 2TET C44 69 3.482 3.270 -0.292 - 2TET H20 70 3.766 3.392 -0.150 - 2TET H21 71 3.757 3.538 -0.345 - 2TET H22 72 3.728 3.710 -0.794 - 2TET H23 73 3.579 3.724 -0.997 - 2TET H24 74 3.656 3.875 -0.938 - 2TET H25 75 3.506 3.879 -1.038 - 2TET H26 76 3.316 3.743 -0.670 - 2TET H27 77 3.358 3.599 -0.479 - 2TET H28 78 3.719 3.305 -0.585 - 2TET H29 79 3.938 3.195 -0.582 - 2TET H30 80 4.150 3.339 -0.610 - 2TET H31 81 3.922 3.693 -0.639 - 2TET H32 82 4.257 3.527 -0.649 - 2TET H33 83 4.101 3.705 -0.477 - 2TET H34 84 4.182 3.585 -0.856 - 2TET H35 85 4.243 3.742 -0.783 - 2TET H36 86 4.070 3.707 -0.804 - 2TET H37 87 3.387 3.364 -0.461 - 2TET H38 88 3.407 3.193 -0.279 - 3TET C45 89 4.298 3.744 -0.482 - 3TET O5 90 4.403 3.708 -0.536 - 3TET C46 91 4.308 3.819 -0.350 - 3TET C47 92 4.192 3.833 -0.271 - 3TET C48 93 4.200 3.901 -0.149 - 3TET C49 94 4.325 3.938 -0.093 - 3TET C50 95 4.328 4.007 0.028 - 3TET C51 96 4.291 3.942 0.149 - 3TET C52 97 4.281 4.029 0.259 - 3TET C53 98 4.314 4.161 0.259 - 3TET O6 99 4.303 4.236 0.371 - 3TET C54 100 4.393 4.215 0.477 - 3TET C55 101 4.361 4.215 0.145 - 3TET C56 102 4.375 4.141 0.030 - 3TET C57 103 4.253 3.800 0.159 - 3TET C58 104 4.342 3.699 0.122 - 3TET C59 105 4.304 3.565 0.131 - 3TET C60 106 4.179 3.524 0.177 - 3TET C61 107 4.090 3.622 0.227 - 3TET C62 108 4.133 3.759 0.220 - 3TET C63 109 3.960 3.588 0.278 - 3TET N3 110 3.861 3.666 0.210 - 3TET C64 111 3.952 3.615 0.429 - 3TET C65 112 4.441 3.933 -0.175 - 3TET C66 113 4.429 3.879 -0.305 - 3TET H39 114 4.094 3.807 -0.311 - 3TET H40 115 4.110 3.910 -0.088 - 3TET H41 116 4.238 3.980 0.345 - 3TET H42 117 4.476 4.286 0.467 - 3TET H43 118 4.433 4.113 0.475 - 3TET H44 119 4.349 4.231 0.576 - 3TET H45 120 4.392 4.319 0.134 - 3TET H46 121 4.426 4.186 -0.055 - 3TET H47 122 4.444 3.719 0.090 - 3TET H48 123 4.369 3.483 0.100 - 3TET H49 124 4.142 3.422 0.181 - 3TET H50 125 4.064 3.834 0.255 - 3TET H51 126 3.947 3.479 0.273 - 3TET H52 127 3.833 3.755 0.252 - 3TET H53 128 4.021 3.544 0.476 - 3TET H54 129 3.854 3.590 0.470 - 3TET H55 130 3.972 3.720 0.455 - 3TET H56 131 4.533 3.974 -0.134 - 3TET H57 132 4.521 3.871 -0.362 - 4TET C67 133 3.784 3.616 0.109 - 4TET O7 134 3.787 3.499 0.074 - 4TET C68 135 3.709 3.716 0.028 - 4TET C69 136 3.758 3.846 0.013 - 4TET C70 137 3.703 3.930 -0.084 - 4TET C71 138 3.594 3.896 -0.158 - 4TET C72 139 3.534 3.988 -0.260 - 4TET C73 140 3.514 4.127 -0.238 - 4TET C74 141 3.459 4.205 -0.341 - 4TET C75 142 3.422 4.147 -0.469 - 4TET O8 143 3.389 4.238 -0.566 - 4TET C76 144 3.335 4.184 -0.692 - 4TET C77 145 3.443 4.013 -0.489 - 4TET C78 146 3.495 3.932 -0.386 - 4TET C79 147 3.543 4.196 -0.107 - 4TET C80 148 3.616 4.316 -0.109 - 4TET C81 149 3.643 4.383 0.003 - 4TET C82 150 3.604 4.334 0.127 - 4TET C83 151 3.534 4.211 0.133 - 4TET C84 152 3.505 4.141 0.015 - 4TET C85 153 3.498 4.162 0.272 - 4TET N4 154 3.571 4.036 0.298 - 4TET C86 155 3.354 4.122 0.282 - 4TET C87 156 3.545 3.761 -0.145 - 4TET C88 157 3.599 3.674 -0.053 - 4TET H58 158 3.842 3.893 0.065 - 4TET H59 159 3.749 4.029 -0.091 - 4TET H60 160 3.452 4.312 -0.329 - 4TET H61 161 3.250 4.116 -0.680 - 4TET H62 162 3.416 4.136 -0.748 - 4TET H63 163 3.310 4.270 -0.755 - 4TET H64 164 3.429 3.973 -0.589 - 4TET H65 165 3.512 3.830 -0.420 - 4TET H66 166 3.646 4.359 -0.204 - 4TET H67 167 3.701 4.475 0.001 - 4TET H68 168 3.635 4.384 0.219 - 4TET H69 169 3.451 4.047 0.014 - 4TET H70 170 3.531 4.236 0.347 - 4TET H71 171 3.543 3.955 0.243 - 4TET H72 172 3.298 4.216 0.266 - 4TET H73 173 3.327 4.074 0.376 - 4TET H74 174 3.324 4.056 0.199 - 4TET H75 175 3.453 3.729 -0.194 - 4TET H76 176 3.569 3.570 -0.058 - 5CAP C89 177 3.788 2.424 0.745 - 5CAP O9 178 3.856 2.534 0.682 - 5CAP H77 179 3.761 2.343 0.678 - 5CAP H78 180 3.699 2.462 0.797 - 5CAP H79 181 3.852 2.381 0.824 - 6CAP C90 182 3.989 4.066 0.463 - 6CAP C91 183 3.901 4.158 0.374 - 6CAP C92 184 3.941 4.162 0.229 - 6CAP C93 185 3.915 4.306 0.431 - 6CAP O10 186 3.754 4.141 0.385 - 6CAP C94 187 3.704 4.029 0.331 - 6CAP O11 188 3.761 3.922 0.318 - 6CAP H80 189 4.084 4.114 0.486 - 6CAP H81 190 4.009 3.969 0.417 - 6CAP H82 191 3.943 4.057 0.562 - 6CAP H83 192 3.871 4.220 0.169 - 6CAP H84 193 3.955 4.058 0.199 - 6CAP H85 194 4.038 4.212 0.218 - 6CAP H86 195 3.880 4.305 0.535 - 6CAP H87 196 4.019 4.336 0.417 - 6CAP H88 197 3.857 4.384 0.381 - 4.33481 4.33481 4.33481 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170600.0 - 197 - 1TET C1 1 4.000 2.416 0.568 - 1TET O1 2 4.045 2.301 0.552 - 1TET C2 3 4.060 2.518 0.486 - 1TET C3 4 4.175 2.497 0.405 - 1TET C4 5 4.220 2.592 0.317 - 1TET C5 6 4.163 2.720 0.314 - 1TET C6 7 4.229 2.828 0.227 - 1TET C7 8 4.155 2.916 0.143 - 1TET C8 9 4.219 3.015 0.070 - 1TET C9 10 4.353 3.025 0.080 - 1TET O2 11 4.410 3.130 0.000 - 1TET C10 12 4.527 3.205 0.052 - 1TET C11 13 4.433 2.948 0.161 - 1TET C12 14 4.373 2.845 0.232 - 1TET C13 15 4.007 2.908 0.128 - 1TET C14 16 3.955 2.790 0.084 - 1TET C15 17 3.816 2.770 0.081 - 1TET C16 18 3.728 2.872 0.115 - 1TET C17 19 3.782 3.002 0.142 - 1TET C18 20 3.921 3.021 0.149 - 1TET C19 21 3.678 3.109 0.181 - 1TET N1 22 3.660 3.202 0.066 - 1TET C20 23 3.731 3.192 0.294 - 1TET C21 24 4.051 2.743 0.392 - 1TET C22 25 4.001 2.646 0.474 - 1TET H1 26 4.226 2.401 0.395 - 1TET H2 27 4.305 2.575 0.253 - 1TET H3 28 4.159 3.079 0.006 - 1TET H4 29 4.508 3.236 0.155 - 1TET H5 30 4.543 3.291 -0.014 - 1TET H6 31 4.617 3.145 0.050 - 1TET H7 32 4.540 2.957 0.155 - 1TET H8 33 4.438 2.788 0.297 - 1TET H9 34 4.019 2.711 0.046 - 1TET H10 35 3.775 2.671 0.064 - 1TET H11 36 3.621 2.858 0.106 - 1TET H12 37 3.958 3.120 0.175 - 1TET H13 38 3.583 3.064 0.210 - 1TET H14 39 3.686 3.301 0.072 - 1TET H15 40 3.812 3.261 0.268 - 1TET H16 41 3.771 3.133 0.377 - 1TET H17 42 3.652 3.260 0.329 - 1TET H18 43 3.997 2.835 0.388 - 1TET H19 44 3.915 2.672 0.535 - 2TET C23 45 3.579 3.169 -0.044 - 2TET O3 46 3.531 3.059 -0.049 - 2TET C24 47 3.552 3.257 -0.155 - 2TET C25 48 3.614 3.384 -0.160 - 2TET C26 49 3.614 3.460 -0.283 - 2TET C27 50 3.531 3.417 -0.392 - 2TET C28 51 3.541 3.497 -0.520 - 2TET C29 52 3.657 3.531 -0.588 - 2TET C30 53 3.653 3.614 -0.696 - 2TET C31 54 3.540 3.672 -0.743 - 2TET O4 55 3.552 3.756 -0.852 - 2TET C32 56 3.432 3.796 -0.919 - 2TET C33 57 3.418 3.638 -0.678 - 2TET C34 58 3.419 3.546 -0.571 - 2TET C35 59 3.794 3.475 -0.559 - 2TET C36 60 3.805 3.333 -0.536 - 2TET C37 61 3.935 3.280 -0.514 - 2TET C38 62 4.048 3.361 -0.521 - 2TET C39 63 4.044 3.494 -0.545 - 2TET C40 64 3.912 3.555 -0.556 - 2TET C41 65 4.173 3.573 -0.565 - 2TET N2 66 4.189 3.674 -0.454 - 2TET C42 67 4.163 3.651 -0.700 - 2TET C43 68 3.457 3.302 -0.375 - 2TET C44 69 3.465 3.225 -0.262 - 2TET H20 70 3.683 3.420 -0.084 - 2TET H21 71 3.675 3.549 -0.295 - 2TET H22 72 3.745 3.645 -0.743 - 2TET H23 73 3.388 3.711 -0.974 - 2TET H24 74 3.455 3.874 -0.993 - 2TET H25 75 3.358 3.833 -0.847 - 2TET H26 76 3.324 3.671 -0.720 - 2TET H27 77 3.323 3.530 -0.522 - 2TET H28 78 3.717 3.271 -0.528 - 2TET H29 79 3.962 3.176 -0.498 - 2TET H30 80 4.146 3.317 -0.507 - 2TET H31 81 3.910 3.663 -0.564 - 2TET H32 82 4.256 3.502 -0.566 - 2TET H33 83 4.113 3.674 -0.385 - 2TET H34 84 4.135 3.587 -0.785 - 2TET H35 85 4.259 3.700 -0.721 - 2TET H36 86 4.101 3.740 -0.692 - 2TET H37 87 3.393 3.273 -0.459 - 2TET H38 88 3.410 3.131 -0.258 - 3TET C45 89 4.306 3.741 -0.426 - 3TET O5 90 4.394 3.719 -0.510 - 3TET C46 91 4.327 3.821 -0.306 - 3TET C47 92 4.218 3.839 -0.219 - 3TET C48 93 4.239 3.911 -0.103 - 3TET C49 94 4.364 3.963 -0.066 - 3TET C50 95 4.373 4.050 0.057 - 3TET C51 96 4.320 4.010 0.183 - 3TET C52 97 4.320 4.099 0.288 - 3TET C53 98 4.376 4.225 0.268 - 3TET O6 99 4.385 4.310 0.379 - 3TET C54 100 4.444 4.444 0.364 - 3TET C55 101 4.422 4.262 0.141 - 3TET C56 102 4.424 4.181 0.034 - 3TET C57 103 4.275 3.870 0.210 - 3TET C58 104 4.358 3.761 0.174 - 3TET C59 105 4.316 3.629 0.187 - 3TET C60 106 4.187 3.599 0.231 - 3TET C61 107 4.102 3.702 0.273 - 3TET C62 108 4.148 3.840 0.259 - 3TET C63 109 3.957 3.661 0.312 - 3TET N3 110 3.886 3.733 0.211 - 3TET C64 111 3.913 3.712 0.450 - 3TET C65 112 4.472 3.947 -0.153 - 3TET C66 113 4.455 3.866 -0.269 - 3TET H39 114 4.119 3.797 -0.239 - 3TET H40 115 4.155 3.915 -0.034 - 3TET H41 116 4.268 4.071 0.379 - 3TET H42 117 4.542 4.433 0.317 - 3TET H43 118 4.461 4.491 0.461 - 3TET H44 119 4.380 4.514 0.310 - 3TET H45 120 4.473 4.357 0.125 - 3TET H46 121 4.468 4.202 -0.063 - 3TET H47 122 4.455 3.781 0.129 - 3TET H48 123 4.383 3.547 0.166 - 3TET H49 124 4.151 3.497 0.238 - 3TET H50 125 4.075 3.918 0.276 - 3TET H51 126 3.940 3.553 0.317 - 3TET H52 127 3.881 3.834 0.214 - 3TET H53 128 3.985 3.671 0.521 - 3TET H54 129 3.814 3.675 0.480 - 3TET H55 130 3.914 3.821 0.461 - 3TET H56 131 4.564 4.001 -0.132 - 3TET H57 132 4.548 3.841 -0.319 - 4TET C67 133 3.802 3.675 0.117 - 4TET O7 134 3.769 3.557 0.127 - 4TET C68 135 3.739 3.753 0.007 - 4TET C69 136 3.795 3.873 -0.035 - 4TET C70 137 3.740 3.943 -0.141 - 4TET C71 138 3.620 3.899 -0.197 - 4TET C72 139 3.558 3.977 -0.304 - 4TET C73 140 3.538 4.115 -0.298 - 4TET C74 141 3.498 4.183 -0.416 - 4TET C75 142 3.465 4.117 -0.533 - 4TET O8 143 3.420 4.197 -0.634 - 4TET C76 144 3.310 4.146 -0.716 - 4TET C77 145 3.480 3.980 -0.540 - 4TET C78 146 3.534 3.911 -0.426 - 4TET C79 147 3.562 4.203 -0.183 - 4TET C80 148 3.619 4.328 -0.186 - 4TET C81 149 3.636 4.403 -0.070 - 4TET C82 150 3.603 4.352 0.059 - 4TET C83 151 3.543 4.225 0.064 - 4TET C84 152 3.519 4.159 -0.054 - 4TET C85 153 3.511 4.164 0.205 - 4TET N4 154 3.621 4.073 0.234 - 4TET C86 155 3.380 4.087 0.207 - 4TET C87 156 3.557 3.784 -0.148 - 4TET C88 157 3.618 3.699 -0.050 - 4TET H58 158 3.892 3.906 -0.000 - 4TET H59 159 3.796 4.033 -0.168 - 4TET H60 160 3.483 4.290 -0.414 - 4TET H61 161 3.293 4.223 -0.791 - 4TET H62 162 3.222 4.125 -0.655 - 4TET H63 163 3.330 4.048 -0.761 - 4TET H64 164 3.462 3.936 -0.638 - 4TET H65 165 3.547 3.804 -0.441 - 4TET H66 166 3.648 4.381 -0.277 - 4TET H67 167 3.664 4.508 -0.073 - 4TET H68 168 3.627 4.410 0.148 - 4TET H69 169 3.475 4.061 -0.038 - 4TET H70 170 3.508 4.251 0.272 - 4TET H71 171 3.627 3.991 0.172 - 4TET H72 172 3.349 4.065 0.310 - 4TET H73 173 3.388 3.990 0.158 - 4TET H74 174 3.307 4.146 0.152 - 4TET H75 175 3.466 3.754 -0.200 - 4TET H76 176 3.571 3.609 -0.012 - 5CAP C89 177 3.821 2.338 0.718 - 5CAP O9 178 3.891 2.446 0.649 - 5CAP H77 179 3.722 2.374 0.748 - 5CAP H78 180 3.878 2.309 0.807 - 5CAP H79 181 3.801 2.249 0.657 - 6CAP C90 182 3.929 4.132 0.530 - 6CAP C91 183 3.881 4.249 0.442 - 6CAP C92 184 3.990 4.298 0.338 - 6CAP C93 185 3.862 4.363 0.547 - 6CAP O10 186 3.752 4.216 0.386 - 6CAP C94 187 3.746 4.114 0.294 - 6CAP O11 188 3.837 4.036 0.267 - 6CAP H80 189 3.846 4.100 0.593 - 6CAP H81 190 4.022 4.157 0.582 - 6CAP H82 191 3.966 4.045 0.476 - 6CAP H83 192 3.938 4.371 0.274 - 6CAP H84 193 4.028 4.216 0.276 - 6CAP H85 194 4.076 4.354 0.377 - 6CAP H86 195 3.788 4.334 0.622 - 6CAP H87 196 3.961 4.371 0.592 - 6CAP H88 197 3.829 4.454 0.496 - 4.31899 4.31899 4.31899 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170800.0 - 197 - 1TET C1 1 4.068 2.540 0.702 - 1TET O1 2 4.092 2.420 0.714 - 1TET C2 3 4.116 2.604 0.578 - 1TET C3 4 4.181 2.533 0.474 - 1TET C4 5 4.212 2.589 0.351 - 1TET C5 6 4.178 2.725 0.324 - 1TET C6 7 4.200 2.786 0.201 - 1TET C7 8 4.104 2.870 0.137 - 1TET C8 9 4.144 2.933 0.018 - 1TET C9 10 4.266 2.909 -0.042 - 1TET O2 11 4.292 2.981 -0.157 - 1TET C10 12 4.423 2.992 -0.214 - 1TET C11 13 4.353 2.823 0.013 - 1TET C12 14 4.326 2.759 0.138 - 1TET C13 15 3.963 2.894 0.180 - 1TET C14 16 3.877 2.788 0.203 - 1TET C15 17 3.752 2.815 0.249 - 1TET C16 18 3.697 2.947 0.258 - 1TET C17 19 3.781 3.056 0.233 - 1TET C18 20 3.913 3.029 0.192 - 1TET C19 21 3.722 3.198 0.242 - 1TET N1 22 3.716 3.261 0.110 - 1TET C20 23 3.803 3.286 0.331 - 1TET C21 24 4.129 2.802 0.428 - 1TET C22 25 4.096 2.746 0.549 - 1TET H1 26 4.193 2.427 0.490 - 1TET H2 27 4.249 2.522 0.274 - 1TET H3 28 4.082 3.002 -0.038 - 1TET H4 29 4.467 2.896 -0.239 - 1TET H5 30 4.493 3.032 -0.140 - 1TET H6 31 4.421 3.057 -0.302 - 1TET H7 32 4.441 2.796 -0.044 - 1TET H8 33 4.406 2.698 0.179 - 1TET H9 34 3.920 2.689 0.202 - 1TET H10 35 3.705 2.720 0.276 - 1TET H11 36 3.595 2.963 0.293 - 1TET H12 37 3.989 3.102 0.168 - 1TET H13 38 3.624 3.186 0.288 - 1TET H14 39 3.738 3.360 0.110 - 1TET H15 40 3.904 3.305 0.293 - 1TET H16 41 3.807 3.247 0.433 - 1TET H17 42 3.747 3.380 0.342 - 1TET H18 43 4.102 2.906 0.414 - 1TET H19 44 4.042 2.808 0.620 - 2TET C23 45 3.629 3.222 0.010 - 2TET O3 46 3.570 3.117 0.026 - 2TET C24 47 3.620 3.299 -0.121 - 2TET C25 48 3.725 3.391 -0.157 - 2TET C26 49 3.718 3.452 -0.284 - 2TET C27 50 3.618 3.428 -0.379 - 2TET C28 51 3.605 3.506 -0.502 - 2TET C29 52 3.715 3.527 -0.589 - 2TET C30 53 3.696 3.611 -0.699 - 2TET C31 54 3.574 3.659 -0.732 - 2TET O4 55 3.572 3.735 -0.847 - 2TET C32 56 3.450 3.799 -0.884 - 2TET C33 57 3.462 3.634 -0.655 - 2TET C34 58 3.472 3.554 -0.538 - 2TET C35 59 3.847 3.469 -0.578 - 2TET C36 60 3.876 3.333 -0.535 - 2TET C37 61 4.006 3.286 -0.523 - 2TET C38 62 4.115 3.372 -0.552 - 2TET C39 63 4.089 3.501 -0.604 - 2TET C40 64 3.957 3.547 -0.607 - 2TET C41 65 4.199 3.595 -0.642 - 2TET N2 66 4.200 3.705 -0.547 - 2TET C42 67 4.187 3.633 -0.793 - 2TET C43 68 3.512 3.346 -0.341 - 2TET C44 69 3.513 3.282 -0.216 - 2TET H20 70 3.812 3.406 -0.094 - 2TET H21 71 3.795 3.519 -0.321 - 2TET H22 72 3.770 3.633 -0.775 - 2TET H23 73 3.388 3.719 -0.924 - 2TET H24 74 3.469 3.872 -0.963 - 2TET H25 75 3.415 3.843 -0.791 - 2TET H26 76 3.359 3.660 -0.677 - 2TET H27 77 3.384 3.528 -0.480 - 2TET H28 78 3.790 3.273 -0.507 - 2TET H29 79 4.017 3.180 -0.503 - 2TET H30 80 4.215 3.330 -0.552 - 2TET H31 81 3.943 3.648 -0.645 - 2TET H32 82 4.290 3.537 -0.644 - 2TET H33 83 4.109 3.731 -0.509 - 2TET H34 84 4.214 3.549 -0.859 - 2TET H35 85 4.256 3.715 -0.811 - 2TET H36 86 4.087 3.669 -0.819 - 2TET H37 87 3.428 3.331 -0.409 - 2TET H38 88 3.432 3.212 -0.197 - 3TET C45 89 4.316 3.744 -0.483 - 3TET O5 90 4.423 3.704 -0.530 - 3TET C46 91 4.324 3.829 -0.364 - 3TET C47 92 4.214 3.846 -0.281 - 3TET C48 93 4.234 3.921 -0.163 - 3TET C49 94 4.353 3.989 -0.128 - 3TET C50 95 4.365 4.066 -0.004 - 3TET C51 96 4.308 4.019 0.121 - 3TET C52 97 4.307 4.103 0.231 - 3TET C53 98 4.358 4.230 0.224 - 3TET O6 99 4.359 4.323 0.324 - 3TET C54 100 4.261 4.298 0.426 - 3TET C55 101 4.416 4.274 0.103 - 3TET C56 102 4.418 4.193 -0.014 - 3TET C57 103 4.268 3.881 0.141 - 3TET C58 104 4.348 3.781 0.093 - 3TET C59 105 4.314 3.650 0.120 - 3TET C60 106 4.198 3.615 0.194 - 3TET C61 107 4.108 3.716 0.232 - 3TET C62 108 4.144 3.847 0.200 - 3TET C63 109 3.976 3.674 0.292 - 3TET N3 110 3.863 3.726 0.221 - 3TET C64 111 3.969 3.734 0.438 - 3TET C65 112 4.460 3.979 -0.219 - 3TET C66 113 4.449 3.891 -0.330 - 3TET H39 114 4.118 3.795 -0.292 - 3TET H40 115 4.157 3.918 -0.087 - 3TET H41 116 4.260 4.064 0.320 - 3TET H42 117 4.166 4.282 0.375 - 3TET H43 118 4.261 4.382 0.496 - 3TET H44 119 4.285 4.205 0.480 - 3TET H45 120 4.464 4.372 0.102 - 3TET H46 121 4.455 4.239 -0.105 - 3TET H47 122 4.443 3.807 0.045 - 3TET H48 123 4.371 3.562 0.091 - 3TET H49 124 4.176 3.511 0.217 - 3TET H50 125 4.081 3.927 0.237 - 3TET H51 126 3.971 3.565 0.302 - 3TET H52 127 3.850 3.824 0.241 - 3TET H53 128 3.903 3.677 0.503 - 3TET H54 129 3.942 3.839 0.434 - 3TET H55 130 4.071 3.742 0.478 - 3TET H56 131 4.559 4.020 -0.202 - 3TET H57 132 4.537 3.868 -0.390 - 4TET C67 133 3.792 3.663 0.122 - 4TET O7 134 3.783 3.539 0.113 - 4TET C68 135 3.731 3.742 0.016 - 4TET C69 136 3.788 3.869 -0.010 - 4TET C70 137 3.735 3.942 -0.110 - 4TET C71 138 3.624 3.899 -0.187 - 4TET C72 139 3.587 3.982 -0.298 - 4TET C73 140 3.571 4.124 -0.288 - 4TET C74 141 3.538 4.195 -0.407 - 4TET C75 142 3.505 4.139 -0.531 - 4TET O8 143 3.457 4.223 -0.630 - 4TET C76 144 3.387 4.162 -0.739 - 4TET C77 145 3.515 4.000 -0.531 - 4TET C78 146 3.563 3.924 -0.425 - 4TET C79 147 3.577 4.199 -0.162 - 4TET C80 148 3.652 4.321 -0.146 - 4TET C81 149 3.646 4.390 -0.024 - 4TET C82 150 3.577 4.345 0.086 - 4TET C83 151 3.517 4.216 0.078 - 4TET C84 152 3.511 4.152 -0.049 - 4TET C85 153 3.460 4.155 0.198 - 4TET N4 154 3.544 4.040 0.228 - 4TET C86 155 3.313 4.126 0.170 - 4TET C87 156 3.564 3.776 -0.154 - 4TET C88 157 3.619 3.695 -0.062 - 4TET H58 158 3.881 3.899 0.038 - 4TET H59 159 3.781 4.038 -0.133 - 4TET H60 160 3.527 4.303 -0.396 - 4TET H61 161 3.350 4.243 -0.803 - 4TET H62 162 3.295 4.111 -0.708 - 4TET H63 163 3.442 4.091 -0.800 - 4TET H64 164 3.511 3.946 -0.625 - 4TET H65 165 3.582 3.818 -0.443 - 4TET H66 166 3.704 4.363 -0.231 - 4TET H67 167 3.701 4.483 -0.016 - 4TET H68 168 3.577 4.394 0.183 - 4TET H69 169 3.455 4.059 -0.055 - 4TET H70 170 3.458 4.230 0.278 - 4TET H71 171 3.544 3.970 0.154 - 4TET H72 172 3.251 4.123 0.260 - 4TET H73 173 3.302 4.030 0.118 - 4TET H74 174 3.268 4.205 0.110 - 4TET H75 175 3.476 3.750 -0.212 - 4TET H76 176 3.586 3.593 -0.041 - 5CAP C89 177 3.950 2.545 0.902 - 5CAP O9 178 3.998 2.615 0.787 - 5CAP H77 179 3.910 2.618 0.974 - 5CAP H78 180 4.025 2.478 0.943 - 5CAP H79 181 3.855 2.496 0.878 - 6CAP C90 182 3.777 4.073 0.593 - 6CAP C91 183 3.779 4.182 0.483 - 6CAP C92 184 3.924 4.169 0.424 - 6CAP C93 185 3.760 4.330 0.528 - 6CAP O10 186 3.675 4.157 0.388 - 6CAP C94 187 3.657 4.046 0.310 - 6CAP O11 188 3.736 3.958 0.295 - 6CAP H80 189 3.802 3.973 0.554 - 6CAP H81 190 3.676 4.058 0.632 - 6CAP H82 191 3.842 4.108 0.674 - 6CAP H83 192 3.942 4.245 0.347 - 6CAP H84 193 3.929 4.069 0.381 - 6CAP H85 194 4.002 4.173 0.500 - 6CAP H86 195 3.670 4.339 0.590 - 6CAP H87 196 3.851 4.368 0.577 - 6CAP H88 197 3.746 4.391 0.439 - 4.33269 4.33269 4.33269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 171000.0 - 197 - 1TET C1 1 4.081 2.510 0.704 - 1TET O1 2 4.124 2.393 0.707 - 1TET C2 3 4.110 2.590 0.581 - 1TET C3 4 4.206 2.550 0.484 - 1TET C4 5 4.250 2.637 0.386 - 1TET C5 6 4.183 2.761 0.372 - 1TET C6 7 4.217 2.844 0.257 - 1TET C7 8 4.128 2.928 0.173 - 1TET C8 9 4.179 3.022 0.089 - 1TET C9 10 4.318 3.043 0.077 - 1TET O2 11 4.360 3.146 -0.003 - 1TET C10 12 4.497 3.177 -0.028 - 1TET C11 13 4.403 2.954 0.144 - 1TET C12 14 4.357 2.862 0.236 - 1TET C13 15 3.978 2.925 0.183 - 1TET C14 16 3.912 2.806 0.183 - 1TET C15 17 3.773 2.796 0.178 - 1TET C16 18 3.699 2.914 0.164 - 1TET C17 19 3.763 3.040 0.166 - 1TET C18 20 3.903 3.043 0.184 - 1TET C19 21 3.675 3.161 0.158 - 1TET N1 22 3.681 3.237 0.034 - 1TET C20 23 3.706 3.264 0.276 - 1TET C21 24 4.078 2.791 0.456 - 1TET C22 25 4.047 2.711 0.563 - 1TET H1 26 4.255 2.454 0.497 - 1TET H2 27 4.330 2.609 0.318 - 1TET H3 28 4.110 3.088 0.036 - 1TET H4 29 4.536 3.101 -0.096 - 1TET H5 30 4.549 3.181 0.068 - 1TET H6 31 4.510 3.274 -0.075 - 1TET H7 32 4.509 2.955 0.120 - 1TET H8 33 4.429 2.811 0.299 - 1TET H9 34 3.968 2.714 0.190 - 1TET H10 35 3.748 2.690 0.180 - 1TET H11 36 3.591 2.899 0.160 - 1TET H12 37 3.956 3.138 0.178 - 1TET H13 38 3.573 3.130 0.181 - 1TET H14 39 3.714 3.332 0.043 - 1TET H15 40 3.801 3.318 0.262 - 1TET H16 41 3.705 3.207 0.369 - 1TET H17 42 3.627 3.338 0.286 - 1TET H18 43 4.026 2.885 0.437 - 1TET H19 44 3.972 2.753 0.629 - 2TET C23 45 3.582 3.220 -0.060 - 2TET O3 46 3.502 3.125 -0.049 - 2TET C24 47 3.579 3.307 -0.188 - 2TET C25 48 3.670 3.412 -0.202 - 2TET C26 49 3.676 3.486 -0.320 - 2TET C27 50 3.588 3.459 -0.428 - 2TET C28 51 3.591 3.547 -0.546 - 2TET C29 52 3.711 3.567 -0.626 - 2TET C30 53 3.698 3.635 -0.743 - 2TET C31 54 3.580 3.681 -0.799 - 2TET O4 55 3.590 3.739 -0.928 - 2TET C32 56 3.471 3.791 -0.994 - 2TET C33 57 3.463 3.658 -0.727 - 2TET C34 58 3.472 3.598 -0.603 - 2TET C35 59 3.846 3.505 -0.600 - 2TET C36 60 3.852 3.363 -0.578 - 2TET C37 61 3.983 3.299 -0.579 - 2TET C38 62 4.091 3.382 -0.590 - 2TET C39 63 4.091 3.520 -0.607 - 2TET C40 64 3.963 3.580 -0.611 - 2TET C41 65 4.210 3.612 -0.629 - 2TET N2 66 4.217 3.695 -0.510 - 2TET C42 67 4.197 3.689 -0.762 - 2TET C43 68 3.491 3.358 -0.411 - 2TET C44 69 3.487 3.283 -0.294 - 2TET H20 70 3.740 3.438 -0.124 - 2TET H21 71 3.755 3.561 -0.330 - 2TET H22 72 3.793 3.653 -0.792 - 2TET H23 73 3.428 3.872 -0.935 - 2TET H24 74 3.397 3.711 -0.999 - 2TET H25 75 3.501 3.831 -1.091 - 2TET H26 76 3.368 3.693 -0.768 - 2TET H27 77 3.374 3.584 -0.560 - 2TET H28 78 3.765 3.299 -0.569 - 2TET H29 79 3.976 3.191 -0.568 - 2TET H30 80 4.191 3.338 -0.588 - 2TET H31 81 3.959 3.688 -0.624 - 2TET H32 82 4.301 3.553 -0.634 - 2TET H33 83 4.136 3.694 -0.449 - 2TET H34 84 4.138 3.780 -0.744 - 2TET H35 85 4.159 3.624 -0.840 - 2TET H36 86 4.288 3.734 -0.802 - 2TET H37 87 3.418 3.337 -0.489 - 2TET H38 88 3.408 3.209 -0.282 - 3TET C45 89 4.330 3.762 -0.470 - 3TET O5 90 4.426 3.756 -0.543 - 3TET C46 91 4.349 3.826 -0.336 - 3TET C47 92 4.238 3.842 -0.252 - 3TET C48 93 4.247 3.901 -0.129 - 3TET C49 94 4.370 3.940 -0.078 - 3TET C50 95 4.378 4.002 0.057 - 3TET C51 96 4.314 3.949 0.170 - 3TET C52 97 4.313 4.021 0.290 - 3TET C53 98 4.382 4.139 0.308 - 3TET O6 99 4.385 4.197 0.432 - 3TET C54 100 4.460 4.315 0.461 - 3TET C55 101 4.443 4.193 0.192 - 3TET C56 102 4.443 4.124 0.072 - 3TET C57 103 4.261 3.806 0.175 - 3TET C58 104 4.335 3.702 0.125 - 3TET C59 105 4.282 3.569 0.131 - 3TET C60 106 4.150 3.553 0.182 - 3TET C61 107 4.076 3.659 0.230 - 3TET C62 108 4.129 3.789 0.226 - 3TET C63 109 3.933 3.632 0.276 - 3TET N3 110 3.836 3.707 0.203 - 3TET C64 111 3.933 3.664 0.426 - 3TET C65 112 4.484 3.925 -0.159 - 3TET C66 113 4.473 3.868 -0.287 - 3TET H39 114 4.139 3.803 -0.271 - 3TET H40 115 4.159 3.907 -0.066 - 3TET H41 116 4.266 3.976 0.377 - 3TET H42 117 4.565 4.299 0.485 - 3TET H43 118 4.411 4.358 0.549 - 3TET H44 119 4.454 4.399 0.392 - 3TET H45 120 4.502 4.284 0.198 - 3TET H46 121 4.491 4.167 -0.017 - 3TET H47 122 4.438 3.711 0.089 - 3TET H48 123 4.344 3.493 0.086 - 3TET H49 124 4.100 3.457 0.187 - 3TET H50 125 4.063 3.867 0.264 - 3TET H51 126 3.920 3.524 0.262 - 3TET H52 127 3.845 3.808 0.191 - 3TET H53 128 3.835 3.636 0.468 - 3TET H54 129 3.945 3.773 0.437 - 3TET H55 130 4.011 3.601 0.471 - 3TET H56 131 4.581 3.959 -0.123 - 3TET H57 132 4.566 3.857 -0.344 - 4TET C67 133 3.742 3.653 0.118 - 4TET O7 134 3.726 3.529 0.116 - 4TET C68 135 3.670 3.735 0.015 - 4TET C69 136 3.738 3.846 -0.044 - 4TET C70 137 3.674 3.925 -0.144 - 4TET C71 138 3.545 3.884 -0.195 - 4TET C72 139 3.476 3.970 -0.297 - 4TET C73 140 3.460 4.112 -0.283 - 4TET C74 141 3.405 4.186 -0.386 - 4TET C75 142 3.369 4.122 -0.505 - 4TET O8 143 3.309 4.200 -0.597 - 4TET C76 144 3.338 4.180 -0.739 - 4TET C77 145 3.387 3.984 -0.521 - 4TET C78 146 3.446 3.911 -0.413 - 4TET C79 147 3.489 4.189 -0.157 - 4TET C80 148 3.548 4.317 -0.165 - 4TET C81 149 3.583 4.378 -0.049 - 4TET C82 150 3.557 4.327 0.076 - 4TET C83 151 3.498 4.200 0.091 - 4TET C84 152 3.463 4.137 -0.029 - 4TET C85 153 3.500 4.128 0.221 - 4TET N4 154 3.608 4.034 0.231 - 4TET C86 155 3.367 4.059 0.256 - 4TET C87 156 3.492 3.768 -0.147 - 4TET C88 157 3.553 3.692 -0.046 - 4TET H58 158 3.834 3.879 -0.005 - 4TET H59 159 3.722 4.013 -0.187 - 4TET H60 160 3.390 4.293 -0.382 - 4TET H61 161 3.298 4.267 -0.791 - 4TET H62 162 3.286 4.092 -0.779 - 4TET H63 163 3.444 4.175 -0.763 - 4TET H64 164 3.368 3.928 -0.612 - 4TET H65 165 3.470 3.806 -0.419 - 4TET H66 166 3.567 4.374 -0.257 - 4TET H67 167 3.609 4.482 -0.056 - 4TET H68 168 3.588 4.374 0.169 - 4TET H69 169 3.411 4.042 -0.017 - 4TET H70 170 3.518 4.199 0.302 - 4TET H71 171 3.631 3.973 0.151 - 4TET H72 172 3.373 4.001 0.348 - 4TET H73 173 3.328 3.992 0.178 - 4TET H74 174 3.294 4.136 0.281 - 4TET H75 175 3.398 3.736 -0.190 - 4TET H76 176 3.513 3.597 -0.011 - 5CAP C89 177 3.966 2.487 0.906 - 5CAP O9 178 4.012 2.572 0.801 - 5CAP H77 179 4.036 2.407 0.931 - 5CAP H78 180 3.876 2.430 0.877 - 5CAP H79 181 3.937 2.546 0.994 - 6CAP C90 182 3.946 4.073 0.494 - 6CAP C91 183 3.873 4.191 0.431 - 6CAP C92 184 3.966 4.255 0.323 - 6CAP C93 185 3.859 4.301 0.543 - 6CAP O10 186 3.745 4.156 0.383 - 6CAP C94 187 3.729 4.065 0.288 - 6CAP O11 188 3.818 3.983 0.251 - 6CAP H80 189 4.017 4.107 0.571 - 6CAP H81 190 3.996 4.022 0.413 - 6CAP H82 191 3.876 4.004 0.543 - 6CAP H83 192 3.937 4.357 0.296 - 6CAP H84 193 3.966 4.187 0.237 - 6CAP H85 194 4.067 4.270 0.362 - 6CAP H86 195 3.800 4.254 0.622 - 6CAP H87 196 3.950 4.344 0.585 - 6CAP H88 197 3.810 4.390 0.503 - 4.31019 4.31019 4.31019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 171400.0 - 197 - 1TET C1 1 4.089 2.614 0.725 - 1TET O1 2 4.140 2.510 0.767 - 1TET C2 3 4.129 2.669 0.597 - 1TET C3 4 4.201 2.585 0.504 - 1TET C4 5 4.224 2.630 0.378 - 1TET C5 6 4.186 2.763 0.336 - 1TET C6 7 4.219 2.816 0.202 - 1TET C7 8 4.130 2.884 0.122 - 1TET C8 9 4.164 2.932 -0.003 - 1TET C9 10 4.298 2.911 -0.053 - 1TET O2 11 4.326 2.951 -0.180 - 1TET C10 12 4.460 2.982 -0.211 - 1TET C11 13 4.393 2.855 0.034 - 1TET C12 14 4.356 2.801 0.157 - 1TET C13 15 3.992 2.897 0.157 - 1TET C14 16 3.916 2.781 0.192 - 1TET C15 17 3.792 2.794 0.248 - 1TET C16 18 3.744 2.925 0.256 - 1TET C17 19 3.807 3.039 0.209 - 1TET C18 20 3.938 3.027 0.161 - 1TET C19 21 3.732 3.174 0.218 - 1TET N1 22 3.724 3.230 0.088 - 1TET C20 23 3.799 3.278 0.310 - 1TET C21 24 4.123 2.845 0.432 - 1TET C22 25 4.090 2.795 0.557 - 1TET H1 26 4.227 2.484 0.529 - 1TET H2 27 4.284 2.580 0.303 - 1TET H3 28 4.079 2.970 -0.059 - 1TET H4 29 4.491 3.048 -0.130 - 1TET H5 30 4.467 3.036 -0.306 - 1TET H6 31 4.518 2.889 -0.210 - 1TET H7 32 4.497 2.853 0.005 - 1TET H8 33 4.430 2.750 0.217 - 1TET H9 34 3.959 2.683 0.186 - 1TET H10 35 3.738 2.704 0.280 - 1TET H11 36 3.645 2.937 0.299 - 1TET H12 37 4.006 3.109 0.143 - 1TET H13 38 3.635 3.154 0.263 - 1TET H14 39 3.768 3.321 0.075 - 1TET H15 40 3.905 3.292 0.287 - 1TET H16 41 3.788 3.240 0.412 - 1TET H17 42 3.751 3.375 0.307 - 1TET H18 43 4.087 2.946 0.416 - 1TET H19 44 4.047 2.860 0.632 - 2TET C23 45 3.645 3.189 -0.012 - 2TET O3 46 3.573 3.090 0.011 - 2TET C24 47 3.638 3.260 -0.137 - 2TET C25 48 3.727 3.372 -0.165 - 2TET C26 49 3.707 3.454 -0.275 - 2TET C27 50 3.613 3.421 -0.369 - 2TET C28 51 3.581 3.503 -0.490 - 2TET C29 52 3.671 3.542 -0.592 - 2TET C30 53 3.636 3.628 -0.695 - 2TET C31 54 3.499 3.665 -0.716 - 2TET O4 55 3.451 3.760 -0.804 - 2TET C32 56 3.550 3.819 -0.890 - 2TET C33 57 3.410 3.622 -0.621 - 2TET C34 58 3.447 3.539 -0.510 - 2TET C35 59 3.809 3.488 -0.591 - 2TET C36 60 3.849 3.359 -0.547 - 2TET C37 61 3.984 3.314 -0.558 - 2TET C38 62 4.082 3.401 -0.602 - 2TET C39 63 4.049 3.530 -0.640 - 2TET C40 64 3.915 3.573 -0.630 - 2TET C41 65 4.169 3.628 -0.669 - 2TET N2 66 4.194 3.712 -0.549 - 2TET C42 67 4.160 3.715 -0.794 - 2TET C43 68 3.533 3.312 -0.345 - 2TET C44 69 3.541 3.233 -0.229 - 2TET H20 70 3.810 3.394 -0.098 - 2TET H21 71 3.775 3.537 -0.287 - 2TET H22 72 3.710 3.653 -0.771 - 2TET H23 73 3.589 3.736 -0.951 - 2TET H24 74 3.636 3.867 -0.843 - 2TET H25 75 3.493 3.892 -0.949 - 2TET H26 76 3.305 3.652 -0.620 - 2TET H27 77 3.363 3.507 -0.448 - 2TET H28 78 3.769 3.299 -0.506 - 2TET H29 79 4.016 3.213 -0.537 - 2TET H30 80 4.187 3.374 -0.611 - 2TET H31 81 3.892 3.678 -0.642 - 2TET H32 82 4.258 3.566 -0.686 - 2TET H33 83 4.111 3.728 -0.493 - 2TET H34 84 4.064 3.769 -0.797 - 2TET H35 85 4.166 3.651 -0.884 - 2TET H36 86 4.249 3.778 -0.791 - 2TET H37 87 3.451 3.285 -0.409 - 2TET H38 88 3.463 3.158 -0.216 - 3TET C45 89 4.310 3.763 -0.501 - 3TET O5 90 4.408 3.766 -0.571 - 3TET C46 91 4.322 3.823 -0.369 - 3TET C47 92 4.203 3.845 -0.287 - 3TET C48 93 4.209 3.903 -0.156 - 3TET C49 94 4.331 3.941 -0.108 - 3TET C50 95 4.335 4.013 0.017 - 3TET C51 96 4.290 3.956 0.142 - 3TET C52 97 4.300 4.035 0.253 - 3TET C53 98 4.356 4.166 0.248 - 3TET O6 99 4.385 4.241 0.356 - 3TET C54 100 4.331 4.204 0.490 - 3TET C55 101 4.408 4.215 0.126 - 3TET C56 102 4.388 4.138 0.011 - 3TET C57 103 4.236 3.821 0.161 - 3TET C58 104 4.297 3.713 0.099 - 3TET C59 105 4.250 3.586 0.108 - 3TET C60 106 4.128 3.569 0.180 - 3TET C61 107 4.063 3.676 0.241 - 3TET C62 108 4.115 3.804 0.227 - 3TET C63 109 3.928 3.650 0.313 - 3TET N3 110 3.828 3.711 0.233 - 3TET C64 111 3.922 3.717 0.453 - 3TET C65 112 4.447 3.929 -0.182 - 3TET C66 113 4.443 3.859 -0.304 - 3TET H39 114 4.105 3.822 -0.327 - 3TET H40 115 4.123 3.917 -0.092 - 3TET H41 116 4.277 3.986 0.347 - 3TET H42 117 4.405 4.144 0.543 - 3TET H43 118 4.237 4.146 0.485 - 3TET H44 119 4.305 4.292 0.549 - 3TET H45 120 4.441 4.317 0.116 - 3TET H46 121 4.422 4.176 -0.086 - 3TET H47 122 4.394 3.728 0.053 - 3TET H48 123 4.296 3.499 0.063 - 3TET H49 124 4.087 3.468 0.178 - 3TET H50 125 4.077 3.886 0.287 - 3TET H51 126 3.912 3.543 0.331 - 3TET H52 127 3.811 3.809 0.249 - 3TET H53 128 3.820 3.709 0.490 - 3TET H54 129 3.937 3.826 0.455 - 3TET H55 130 3.995 3.674 0.522 - 3TET H56 131 4.541 3.955 -0.135 - 3TET H57 132 4.534 3.833 -0.357 - 4TET C67 133 3.765 3.651 0.120 - 4TET O7 134 3.788 3.529 0.107 - 4TET C68 135 3.721 3.738 0.007 - 4TET C69 136 3.767 3.867 -0.000 - 4TET C70 137 3.735 3.947 -0.108 - 4TET C71 138 3.635 3.906 -0.203 - 4TET C72 139 3.590 3.995 -0.315 - 4TET C73 140 3.550 4.133 -0.295 - 4TET C74 141 3.507 4.199 -0.413 - 4TET C75 142 3.504 4.138 -0.541 - 4TET O8 143 3.451 4.212 -0.642 - 4TET C76 144 3.416 4.145 -0.761 - 4TET C77 145 3.549 4.003 -0.557 - 4TET C78 146 3.595 3.936 -0.444 - 4TET C79 147 3.560 4.201 -0.167 - 4TET C80 148 3.641 4.313 -0.156 - 4TET C81 149 3.658 4.381 -0.032 - 4TET C82 150 3.594 4.332 0.080 - 4TET C83 151 3.518 4.220 0.071 - 4TET C84 152 3.494 4.158 -0.049 - 4TET C85 153 3.449 4.164 0.201 - 4TET N4 154 3.542 4.051 0.236 - 4TET C86 155 3.303 4.117 0.188 - 4TET C87 156 3.586 3.776 -0.188 - 4TET C88 157 3.626 3.691 -0.086 - 4TET H58 158 3.840 3.905 0.070 - 4TET H59 159 3.773 4.049 -0.114 - 4TET H60 160 3.468 4.301 -0.400 - 4TET H61 161 3.507 4.110 -0.811 - 4TET H62 162 3.363 4.205 -0.835 - 4TET H63 163 3.352 4.062 -0.732 - 4TET H64 164 3.549 3.943 -0.648 - 4TET H65 165 3.625 3.833 -0.457 - 4TET H66 166 3.689 4.352 -0.244 - 4TET H67 167 3.723 4.468 -0.035 - 4TET H68 168 3.606 4.377 0.178 - 4TET H69 169 3.435 4.068 -0.053 - 4TET H70 170 3.446 4.235 0.285 - 4TET H71 171 3.533 3.970 0.175 - 4TET H72 172 3.271 4.091 0.290 - 4TET H73 173 3.285 4.032 0.122 - 4TET H74 174 3.232 4.193 0.155 - 4TET H75 175 3.512 3.742 -0.260 - 4TET H76 176 3.586 3.593 -0.065 - 5CAP C89 177 3.921 2.624 0.903 - 5CAP O9 178 3.999 2.688 0.797 - 5CAP H77 179 3.883 2.526 0.875 - 5CAP H78 180 3.840 2.695 0.922 - 5CAP H79 181 3.976 2.615 0.998 - 6CAP C90 182 3.802 4.110 0.566 - 6CAP C91 183 3.801 4.217 0.449 - 6CAP C92 184 3.935 4.209 0.388 - 6CAP C93 185 3.782 4.360 0.507 - 6CAP O10 186 3.689 4.193 0.359 - 6CAP C94 187 3.665 4.068 0.303 - 6CAP O11 188 3.734 3.969 0.309 - 6CAP H80 189 3.881 4.133 0.637 - 6CAP H81 190 3.816 4.006 0.534 - 6CAP H82 191 3.706 4.119 0.619 - 6CAP H83 192 3.946 4.111 0.339 - 6CAP H84 193 4.006 4.225 0.469 - 6CAP H85 194 3.951 4.290 0.316 - 6CAP H86 195 3.679 4.375 0.540 - 6CAP H87 196 3.838 4.367 0.601 - 6CAP H88 197 3.821 4.441 0.444 - 4.32747 4.32747 4.32747 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 171600.0 - 197 - 1TET C1 1 4.420 2.748 0.649 - 1TET O1 2 4.506 2.662 0.655 - 1TET C2 3 4.326 2.730 0.541 - 1TET C3 4 4.339 2.630 0.443 - 1TET C4 5 4.247 2.611 0.340 - 1TET C5 6 4.132 2.687 0.332 - 1TET C6 7 4.039 2.656 0.222 - 1TET C7 8 3.986 2.752 0.133 - 1TET C8 9 3.889 2.708 0.033 - 1TET C9 10 3.854 2.575 0.025 - 1TET O2 11 3.767 2.550 -0.073 - 1TET C10 12 3.688 2.435 -0.060 - 1TET C11 13 3.913 2.485 0.111 - 1TET C12 14 3.998 2.522 0.210 - 1TET C13 15 4.023 2.900 0.137 - 1TET C14 16 4.155 2.940 0.143 - 1TET C15 17 4.188 3.073 0.145 - 1TET C16 18 4.091 3.167 0.154 - 1TET C17 19 3.957 3.131 0.148 - 1TET C18 20 3.925 2.996 0.135 - 1TET C19 21 3.846 3.228 0.166 - 1TET N1 22 3.824 3.291 0.039 - 1TET C20 23 3.872 3.343 0.274 - 1TET C21 24 4.108 2.792 0.428 - 1TET C22 25 4.205 2.807 0.538 - 1TET H1 26 4.431 2.572 0.440 - 1TET H2 27 4.268 2.538 0.263 - 1TET H3 28 3.848 2.779 -0.038 - 1TET H4 29 3.602 2.437 -0.127 - 1TET H5 30 3.652 2.426 0.043 - 1TET H6 31 3.740 2.345 -0.091 - 1TET H7 32 3.895 2.379 0.092 - 1TET H8 33 4.043 2.450 0.278 - 1TET H9 34 4.235 2.868 0.150 - 1TET H10 35 4.292 3.103 0.144 - 1TET H11 36 4.113 3.273 0.151 - 1TET H12 37 3.825 2.959 0.117 - 1TET H13 38 3.754 3.176 0.197 - 1TET H14 39 3.849 3.389 0.025 - 1TET H15 40 3.788 3.411 0.291 - 1TET H16 41 3.955 3.406 0.241 - 1TET H17 42 3.894 3.302 0.372 - 1TET H18 43 4.024 2.859 0.416 - 1TET H19 44 4.188 2.883 0.614 - 2TET C23 45 3.749 3.238 -0.069 - 2TET O3 46 3.690 3.132 -0.048 - 2TET C24 47 3.728 3.315 -0.193 - 2TET C25 48 3.787 3.438 -0.218 - 2TET C26 49 3.778 3.500 -0.341 - 2TET C27 50 3.711 3.438 -0.449 - 2TET C28 51 3.686 3.514 -0.577 - 2TET C29 52 3.794 3.574 -0.642 - 2TET C30 53 3.762 3.649 -0.762 - 2TET C31 54 3.628 3.662 -0.813 - 2TET O4 55 3.591 3.736 -0.923 - 2TET C32 56 3.683 3.817 -0.994 - 2TET C33 57 3.529 3.602 -0.740 - 2TET C34 58 3.557 3.536 -0.618 - 2TET C35 59 3.936 3.545 -0.622 - 2TET C36 60 3.984 3.414 -0.600 - 2TET C37 61 4.124 3.389 -0.588 - 2TET C38 62 4.215 3.495 -0.589 - 2TET C39 63 4.171 3.631 -0.614 - 2TET C40 64 4.032 3.657 -0.629 - 2TET C41 65 4.275 3.742 -0.626 - 2TET N2 66 4.281 3.815 -0.498 - 2TET C42 67 4.246 3.839 -0.738 - 2TET C43 68 3.648 3.316 -0.426 - 2TET C44 69 3.658 3.253 -0.300 - 2TET H20 70 3.849 3.474 -0.137 - 2TET H21 71 3.828 3.595 -0.357 - 2TET H22 72 3.840 3.696 -0.820 - 2TET H23 73 3.645 3.860 -1.087 - 2TET H24 74 3.772 3.758 -1.016 - 2TET H25 75 3.708 3.905 -0.933 - 2TET H26 76 3.427 3.624 -0.775 - 2TET H27 77 3.473 3.496 -0.561 - 2TET H28 78 3.924 3.325 -0.586 - 2TET H29 79 4.163 3.292 -0.561 - 2TET H30 80 4.318 3.475 -0.563 - 2TET H31 81 3.993 3.754 -0.656 - 2TET H32 82 4.369 3.692 -0.647 - 2TET H33 83 4.215 3.787 -0.426 - 2TET H34 84 4.161 3.903 -0.714 - 2TET H35 85 4.229 3.791 -0.835 - 2TET H36 86 4.331 3.905 -0.745 - 2TET H37 87 3.589 3.266 -0.500 - 2TET H38 88 3.607 3.158 -0.287 - 3TET C45 89 4.394 3.885 -0.458 - 3TET O5 90 4.490 3.905 -0.533 - 3TET C46 91 4.416 3.927 -0.317 - 3TET C47 92 4.307 3.935 -0.233 - 3TET C48 93 4.315 3.978 -0.103 - 3TET C49 94 4.439 4.011 -0.049 - 3TET C50 95 4.450 4.058 0.092 - 3TET C51 96 4.399 3.989 0.199 - 3TET C52 97 4.407 4.042 0.328 - 3TET C53 98 4.485 4.159 0.351 - 3TET O6 99 4.491 4.192 0.485 - 3TET C54 100 4.508 4.335 0.518 - 3TET C55 101 4.538 4.231 0.242 - 3TET C56 102 4.520 4.181 0.114 - 3TET C57 103 4.313 3.869 0.196 - 3TET C58 104 4.365 3.750 0.138 - 3TET C59 105 4.286 3.632 0.133 - 3TET C60 106 4.157 3.633 0.190 - 3TET C61 107 4.100 3.748 0.244 - 3TET C62 108 4.171 3.866 0.241 - 3TET C63 109 3.957 3.744 0.296 - 3TET N3 110 3.862 3.798 0.198 - 3TET C64 111 3.931 3.816 0.430 - 3TET C65 112 4.556 4.001 -0.130 - 3TET C66 113 4.540 3.968 -0.263 - 3TET H39 114 4.209 3.908 -0.268 - 3TET H40 115 4.224 3.986 -0.046 - 3TET H41 116 4.366 3.987 0.412 - 3TET H42 117 4.454 4.395 0.443 - 3TET H43 118 4.614 4.362 0.515 - 3TET H44 119 4.461 4.368 0.610 - 3TET H45 120 4.595 4.322 0.258 - 3TET H46 121 4.553 4.240 0.029 - 3TET H47 122 4.470 3.746 0.107 - 3TET H48 123 4.328 3.537 0.101 - 3TET H49 124 4.111 3.535 0.183 - 3TET H50 125 4.130 3.961 0.274 - 3TET H51 126 3.938 3.637 0.316 - 3TET H52 127 3.810 3.884 0.210 - 3TET H53 128 3.844 3.772 0.479 - 3TET H54 129 3.914 3.923 0.413 - 3TET H55 130 4.013 3.803 0.501 - 3TET H56 131 4.655 4.031 -0.096 - 3TET H57 132 4.626 3.969 -0.328 - 4TET C67 133 3.806 3.712 0.106 - 4TET O7 134 3.848 3.597 0.103 - 4TET C68 135 3.710 3.757 0.004 - 4TET C69 136 3.611 3.670 -0.051 - 4TET C70 137 3.533 3.722 -0.155 - 4TET C71 138 3.530 3.851 -0.199 - 4TET C72 139 3.436 3.901 -0.305 - 4TET C73 140 3.362 4.023 -0.285 - 4TET C74 141 3.271 4.064 -0.378 - 4TET C75 142 3.250 3.983 -0.494 - 4TET O8 143 3.156 4.029 -0.578 - 4TET C76 144 3.063 3.944 -0.638 - 4TET C77 145 3.325 3.873 -0.516 - 4TET C78 146 3.425 3.832 -0.429 - 4TET C79 147 3.368 4.102 -0.162 - 4TET C80 148 3.365 4.246 -0.176 - 4TET C81 149 3.365 4.322 -0.059 - 4TET C82 150 3.360 4.257 0.065 - 4TET C83 151 3.355 4.120 0.086 - 4TET C84 152 3.369 4.044 -0.033 - 4TET C85 153 3.357 4.048 0.224 - 4TET N4 154 3.500 4.005 0.233 - 4TET C86 155 3.262 3.923 0.222 - 4TET C87 156 3.625 3.933 -0.135 - 4TET C88 157 3.720 3.888 -0.042 - 4TET H58 158 3.603 3.569 -0.011 - 4TET H59 159 3.458 3.650 -0.185 - 4TET H60 160 3.213 4.155 -0.363 - 4TET H61 161 3.089 3.839 -0.654 - 4TET H62 162 3.037 3.995 -0.732 - 4TET H63 163 2.969 3.932 -0.581 - 4TET H64 164 3.310 3.821 -0.609 - 4TET H65 165 3.490 3.746 -0.447 - 4TET H66 166 3.365 4.294 -0.273 - 4TET H67 167 3.366 4.429 -0.067 - 4TET H68 168 3.380 4.319 0.152 - 4TET H69 169 3.377 3.935 -0.026 - 4TET H70 170 3.329 4.121 0.301 - 4TET H71 171 3.533 3.922 0.184 - 4TET H72 172 3.164 3.944 0.175 - 4TET H73 173 3.235 3.886 0.321 - 4TET H74 174 3.317 3.845 0.168 - 4TET H75 175 3.627 4.039 -0.160 - 4TET H76 176 3.788 3.961 0.003 - 5CAP C89 177 4.476 2.844 0.862 - 5CAP O9 178 4.395 2.843 0.744 - 5CAP H77 179 4.476 2.744 0.905 - 5CAP H78 180 4.433 2.916 0.932 - 5CAP H79 181 4.583 2.867 0.850 - 6CAP C90 182 3.717 4.133 0.559 - 6CAP C91 183 3.657 4.236 0.460 - 6CAP C92 184 3.775 4.307 0.388 - 6CAP C93 185 3.589 4.353 0.525 - 6CAP O10 186 3.560 4.178 0.366 - 6CAP C94 187 3.595 4.067 0.303 - 6CAP O11 188 3.708 4.028 0.280 - 6CAP H80 189 3.728 4.182 0.656 - 6CAP H81 190 3.813 4.102 0.518 - 6CAP H82 191 3.649 4.047 0.566 - 6CAP H83 192 3.834 4.249 0.316 - 6CAP H84 193 3.845 4.348 0.461 - 6CAP H85 194 3.734 4.384 0.322 - 6CAP H86 195 3.543 4.417 0.449 - 6CAP H87 196 3.513 4.324 0.599 - 6CAP H88 197 3.661 4.415 0.578 - 4.32434 4.32434 4.32434 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 171800.0 - 197 - 1TET C1 1 3.714 2.809 0.593 - 1TET O1 2 3.608 2.750 0.579 - 1TET C2 3 3.820 2.771 0.492 - 1TET C3 4 3.803 2.664 0.393 - 1TET C4 5 3.897 2.628 0.298 - 1TET C5 6 4.020 2.692 0.296 - 1TET C6 7 4.124 2.656 0.191 - 1TET C7 8 4.176 2.739 0.087 - 1TET C8 9 4.269 2.678 0.001 - 1TET C9 10 4.306 2.542 0.003 - 1TET O2 11 4.411 2.501 -0.078 - 1TET C10 12 4.449 2.361 -0.069 - 1TET C11 13 4.253 2.468 0.112 - 1TET C12 14 4.165 2.520 0.201 - 1TET C13 15 4.151 2.888 0.082 - 1TET C14 16 4.254 2.978 0.039 - 1TET C15 17 4.228 3.118 0.042 - 1TET C16 18 4.103 3.171 0.075 - 1TET C17 19 3.998 3.084 0.104 - 1TET C18 20 4.027 2.944 0.115 - 1TET C19 21 3.869 3.140 0.143 - 1TET N1 22 3.812 3.229 0.045 - 1TET C20 23 3.890 3.216 0.279 - 1TET C21 24 4.041 2.797 0.385 - 1TET C22 25 3.949 2.835 0.488 - 1TET H1 26 3.708 2.611 0.395 - 1TET H2 27 3.873 2.551 0.226 - 1TET H3 28 4.315 2.745 -0.072 - 1TET H4 29 4.497 2.353 0.029 - 1TET H5 30 4.528 2.344 -0.143 - 1TET H6 31 4.364 2.294 -0.083 - 1TET H7 32 4.286 2.365 0.124 - 1TET H8 33 4.134 2.457 0.285 - 1TET H9 34 4.352 2.942 0.010 - 1TET H10 35 4.311 3.186 0.025 - 1TET H11 36 4.093 3.279 0.071 - 1TET H12 37 3.940 2.887 0.148 - 1TET H13 38 3.801 3.056 0.162 - 1TET H14 39 3.810 3.328 0.070 - 1TET H15 40 3.796 3.252 0.320 - 1TET H16 41 3.957 3.302 0.272 - 1TET H17 42 3.913 3.145 0.358 - 1TET H18 43 4.139 2.843 0.386 - 1TET H19 44 3.980 2.917 0.554 - 2TET C23 45 3.733 3.182 -0.064 - 2TET O3 46 3.696 3.066 -0.056 - 2TET C24 47 3.711 3.257 -0.190 - 2TET C25 48 3.768 3.388 -0.208 - 2TET C26 49 3.745 3.459 -0.322 - 2TET C27 50 3.667 3.415 -0.429 - 2TET C28 51 3.629 3.508 -0.537 - 2TET C29 52 3.727 3.575 -0.624 - 2TET C30 53 3.680 3.668 -0.714 - 2TET C31 54 3.539 3.687 -0.732 - 2TET O4 55 3.499 3.766 -0.846 - 2TET C32 56 3.359 3.776 -0.865 - 2TET C33 57 3.451 3.616 -0.644 - 2TET C34 58 3.494 3.532 -0.545 - 2TET C35 59 3.868 3.554 -0.606 - 2TET C36 60 3.929 3.427 -0.578 - 2TET C37 61 4.063 3.410 -0.553 - 2TET C38 62 4.145 3.518 -0.568 - 2TET C39 63 4.101 3.649 -0.595 - 2TET C40 64 3.960 3.662 -0.618 - 2TET C41 65 4.198 3.763 -0.602 - 2TET N2 66 4.208 3.830 -0.472 - 2TET C42 67 4.151 3.869 -0.705 - 2TET C43 68 3.619 3.283 -0.420 - 2TET C44 69 3.637 3.208 -0.303 - 2TET H20 70 3.826 3.428 -0.126 - 2TET H21 71 3.786 3.559 -0.324 - 2TET H22 72 3.749 3.730 -0.771 - 2TET H23 73 3.341 3.843 -0.949 - 2TET H24 74 3.304 3.815 -0.779 - 2TET H25 75 3.318 3.678 -0.894 - 2TET H26 76 3.343 3.603 -0.649 - 2TET H27 77 3.423 3.483 -0.479 - 2TET H28 78 3.872 3.336 -0.558 - 2TET H29 79 4.102 3.313 -0.523 - 2TET H30 80 4.248 3.493 -0.542 - 2TET H31 81 3.924 3.764 -0.627 - 2TET H32 82 4.297 3.723 -0.628 - 2TET H33 83 4.123 3.874 -0.439 - 2TET H34 84 4.073 3.933 -0.662 - 2TET H35 85 4.118 3.815 -0.794 - 2TET H36 86 4.241 3.930 -0.722 - 2TET H37 87 3.562 3.244 -0.505 - 2TET H38 88 3.608 3.103 -0.301 - 3TET C45 89 4.306 3.814 -0.376 - 3TET O5 90 4.409 3.749 -0.407 - 3TET C46 91 4.307 3.879 -0.248 - 3TET C47 92 4.233 3.999 -0.220 - 3TET C48 93 4.246 4.064 -0.099 - 3TET C49 94 4.326 4.010 0.001 - 3TET C50 95 4.342 4.088 0.128 - 3TET C51 96 4.353 4.031 0.259 - 3TET C52 97 4.384 4.114 0.367 - 3TET C53 98 4.383 4.254 0.350 - 3TET O6 99 4.382 4.324 0.470 - 3TET C54 100 4.401 4.465 0.459 - 3TET C55 101 4.375 4.311 0.219 - 3TET C56 102 4.357 4.227 0.110 - 3TET C57 103 4.322 3.889 0.280 - 3TET C58 104 4.420 3.797 0.325 - 3TET C59 105 4.393 3.668 0.354 - 3TET C60 106 4.257 3.621 0.345 - 3TET C61 107 4.150 3.707 0.302 - 3TET C62 108 4.186 3.840 0.267 - 3TET C63 109 4.006 3.652 0.293 - 3TET N3 110 3.940 3.708 0.176 - 3TET C64 111 3.918 3.693 0.418 - 3TET C65 112 4.396 3.896 -0.024 - 3TET C66 113 4.399 3.845 -0.150 - 3TET H39 114 4.171 4.047 -0.294 - 3TET H40 115 4.186 4.154 -0.085 - 3TET H41 116 4.388 4.076 0.468 - 3TET H42 117 4.304 4.488 0.414 - 3TET H43 118 4.485 4.490 0.394 - 3TET H44 119 4.418 4.518 0.552 - 3TET H45 120 4.394 4.416 0.201 - 3TET H46 121 4.364 4.272 0.012 - 3TET H47 122 4.523 3.827 0.343 - 3TET H48 123 4.465 3.596 0.390 - 3TET H49 124 4.236 3.517 0.370 - 3TET H50 125 4.108 3.910 0.236 - 3TET H51 126 4.012 3.543 0.294 - 3TET H52 127 3.942 3.807 0.153 - 3TET H53 128 3.918 3.802 0.423 - 3TET H54 129 3.956 3.642 0.508 - 3TET H55 130 3.815 3.658 0.410 - 3TET H56 131 4.463 3.851 0.048 - 3TET H57 132 4.465 3.761 -0.170 - 4TET C67 133 3.842 3.642 0.106 - 4TET O7 134 3.816 3.523 0.136 - 4TET C68 135 3.757 3.707 0.003 - 4TET C69 136 3.644 3.644 -0.043 - 4TET C70 137 3.557 3.702 -0.133 - 4TET C71 138 3.575 3.836 -0.173 - 4TET C72 139 3.465 3.900 -0.247 - 4TET C73 140 3.412 4.032 -0.232 - 4TET C74 141 3.300 4.072 -0.307 - 4TET C75 142 3.243 4.000 -0.406 - 4TET O8 143 3.131 4.049 -0.475 - 4TET C76 144 3.062 3.959 -0.564 - 4TET C77 145 3.302 3.871 -0.434 - 4TET C78 146 3.408 3.829 -0.356 - 4TET C79 147 3.457 4.131 -0.124 - 4TET C80 148 3.475 4.269 -0.148 - 4TET C81 149 3.504 4.354 -0.047 - 4TET C82 150 3.534 4.305 0.086 - 4TET C83 151 3.518 4.168 0.112 - 4TET C84 152 3.477 4.083 0.006 - 4TET C85 153 3.546 4.107 0.247 - 4TET N4 154 3.664 4.022 0.247 - 4TET C86 155 3.433 4.016 0.293 - 4TET C87 156 3.689 3.904 -0.128 - 4TET C88 157 3.779 3.840 -0.039 - 4TET H58 158 3.623 3.549 0.004 - 4TET H59 159 3.468 3.651 -0.169 - 4TET H60 160 3.252 4.166 -0.285 - 4TET H61 161 3.017 3.869 -0.521 - 4TET H62 162 3.133 3.922 -0.639 - 4TET H63 163 2.981 4.011 -0.615 - 4TET H64 164 3.261 3.812 -0.515 - 4TET H65 165 3.444 3.728 -0.374 - 4TET H66 166 3.447 4.315 -0.243 - 4TET H67 167 3.515 4.462 -0.060 - 4TET H68 168 3.569 4.372 0.163 - 4TET H69 169 3.457 3.978 0.027 - 4TET H70 170 3.558 4.190 0.318 - 4TET H71 171 3.654 3.921 0.247 - 4TET H72 172 3.339 4.068 0.276 - 4TET H73 173 3.445 3.997 0.401 - 4TET H74 174 3.440 3.917 0.246 - 4TET H75 175 3.699 4.011 -0.141 - 4TET H76 176 3.867 3.892 -0.003 - 5CAP C89 177 3.627 2.943 0.760 - 5CAP O9 178 3.746 2.891 0.694 - 5CAP H77 179 3.567 3.007 0.693 - 5CAP H78 180 3.662 3.000 0.846 - 5CAP H79 181 3.558 2.875 0.811 - 6CAP C90 182 3.911 4.403 0.244 - 6CAP C91 183 3.936 4.252 0.232 - 6CAP C92 184 4.023 4.212 0.357 - 6CAP C93 185 4.016 4.228 0.102 - 6CAP O10 186 3.805 4.202 0.233 - 6CAP C94 187 3.793 4.073 0.246 - 6CAP O11 188 3.881 3.991 0.219 - 6CAP H80 189 4.007 4.455 0.247 - 6CAP H81 190 3.847 4.429 0.329 - 6CAP H82 191 3.859 4.435 0.153 - 6CAP H83 192 4.094 4.132 0.336 - 6CAP H84 193 3.958 4.170 0.433 - 6CAP H85 194 4.078 4.289 0.412 - 6CAP H86 195 4.090 4.308 0.088 - 6CAP H87 196 4.062 4.130 0.109 - 6CAP H88 197 3.952 4.218 0.014 - 4.33870 4.33870 4.33870 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172000.0 - 197 - 1TET C1 1 3.861 2.607 0.747 - 1TET O1 2 3.884 2.488 0.778 - 1TET C2 3 3.948 2.669 0.643 - 1TET C3 4 4.050 2.603 0.577 - 1TET C4 5 4.122 2.656 0.474 - 1TET C5 6 4.092 2.785 0.422 - 1TET C6 7 4.168 2.844 0.315 - 1TET C7 8 4.102 2.896 0.202 - 1TET C8 9 4.181 2.935 0.095 - 1TET C9 10 4.320 2.935 0.097 - 1TET O2 11 4.400 2.990 0.001 - 1TET C10 12 4.353 2.985 -0.133 - 1TET C11 13 4.381 2.891 0.211 - 1TET C12 14 4.314 2.840 0.323 - 1TET C13 15 3.957 2.915 0.175 - 1TET C14 16 3.864 2.806 0.183 - 1TET C15 17 3.726 2.832 0.167 - 1TET C16 18 3.678 2.958 0.158 - 1TET C17 19 3.764 3.070 0.147 - 1TET C18 20 3.905 3.038 0.155 - 1TET C19 21 3.708 3.206 0.128 - 1TET N1 22 3.740 3.247 -0.010 - 1TET C20 23 3.767 3.314 0.220 - 1TET C21 24 3.989 2.856 0.492 - 1TET C22 25 3.914 2.797 0.591 - 1TET H1 26 4.069 2.499 0.599 - 1TET H2 27 4.201 2.596 0.429 - 1TET H3 28 4.129 2.983 0.014 - 1TET H4 29 4.313 2.884 -0.148 - 1TET H5 30 4.434 2.995 -0.205 - 1TET H6 31 4.273 3.058 -0.152 - 1TET H7 32 4.490 2.897 0.214 - 1TET H8 33 4.370 2.806 0.410 - 1TET H9 34 3.885 2.700 0.195 - 1TET H10 35 3.654 2.750 0.163 - 1TET H11 36 3.571 2.971 0.153 - 1TET H12 37 3.972 3.124 0.152 - 1TET H13 38 3.599 3.203 0.134 - 1TET H14 39 3.783 3.339 -0.025 - 1TET H15 40 3.874 3.327 0.206 - 1TET H16 41 3.763 3.288 0.326 - 1TET H17 42 3.708 3.405 0.207 - 1TET H18 43 3.966 2.956 0.455 - 1TET H19 44 3.829 2.842 0.639 - 2TET C23 45 3.666 3.209 -0.123 - 2TET O3 46 3.597 3.112 -0.111 - 2TET C24 47 3.684 3.287 -0.249 - 2TET C25 48 3.761 3.400 -0.258 - 2TET C26 49 3.765 3.464 -0.381 - 2TET C27 50 3.700 3.418 -0.499 - 2TET C28 51 3.708 3.483 -0.627 - 2TET C29 52 3.832 3.505 -0.701 - 2TET C30 53 3.821 3.578 -0.824 - 2TET C31 54 3.697 3.604 -0.891 - 2TET O4 55 3.700 3.678 -1.007 - 2TET C32 56 3.580 3.711 -1.072 - 2TET C33 57 3.582 3.568 -0.822 - 2TET C34 58 3.588 3.514 -0.693 - 2TET C35 59 3.962 3.456 -0.659 - 2TET C36 60 3.982 3.327 -0.617 - 2TET C37 61 4.108 3.270 -0.600 - 2TET C38 62 4.216 3.352 -0.619 - 2TET C39 63 4.202 3.486 -0.657 - 2TET C40 64 4.074 3.534 -0.686 - 2TET C41 65 4.325 3.579 -0.681 - 2TET N2 66 4.329 3.672 -0.571 - 2TET C42 67 4.314 3.648 -0.809 - 2TET C43 68 3.615 3.305 -0.487 - 2TET C44 69 3.608 3.243 -0.360 - 2TET H20 70 3.818 3.429 -0.172 - 2TET H21 71 3.829 3.551 -0.392 - 2TET H22 72 3.904 3.611 -0.886 - 2TET H23 73 3.530 3.624 -1.114 - 2TET H24 74 3.599 3.783 -1.153 - 2TET H25 75 3.500 3.752 -1.009 - 2TET H26 76 3.484 3.591 -0.862 - 2TET H27 77 3.491 3.501 -0.645 - 2TET H28 78 3.895 3.264 -0.607 - 2TET H29 79 4.121 3.166 -0.573 - 2TET H30 80 4.318 3.315 -0.616 - 2TET H31 81 4.059 3.630 -0.731 - 2TET H32 82 4.416 3.518 -0.682 - 2TET H33 83 4.238 3.685 -0.525 - 2TET H34 84 4.276 3.577 -0.884 - 2TET H35 85 4.412 3.684 -0.843 - 2TET H36 86 4.251 3.738 -0.802 - 2TET H37 87 3.558 3.271 -0.573 - 2TET H38 88 3.553 3.150 -0.354 - 3TET C45 89 4.434 3.754 -0.534 - 3TET O5 90 4.533 3.749 -0.601 - 3TET C46 91 4.420 3.835 -0.415 - 3TET C47 92 4.298 3.827 -0.339 - 3TET C48 93 4.276 3.909 -0.232 - 3TET C49 94 4.371 4.005 -0.193 - 3TET C50 95 4.340 4.084 -0.076 - 3TET C51 96 4.296 4.030 0.044 - 3TET C52 97 4.260 4.119 0.144 - 3TET C53 98 4.265 4.258 0.133 - 3TET O6 99 4.221 4.325 0.244 - 3TET C54 100 4.213 4.462 0.237 - 3TET C55 101 4.307 4.307 0.012 - 3TET C56 102 4.339 4.217 -0.093 - 3TET C57 103 4.290 3.887 0.067 - 3TET C58 104 4.402 3.798 0.030 - 3TET C59 105 4.395 3.659 0.027 - 3TET C60 106 4.281 3.606 0.076 - 3TET C61 107 4.172 3.683 0.130 - 3TET C62 108 4.178 3.822 0.117 - 3TET C63 109 4.046 3.619 0.194 - 3TET N3 110 3.923 3.695 0.166 - 3TET C64 111 4.050 3.616 0.342 - 3TET C65 112 4.489 4.008 -0.265 - 3TET C66 113 4.512 3.929 -0.377 - 3TET H39 114 4.217 3.759 -0.368 - 3TET H40 115 4.179 3.914 -0.182 - 3TET H41 116 4.218 4.072 0.233 - 3TET H42 117 4.306 4.513 0.215 - 3TET H43 118 4.182 4.504 0.334 - 3TET H44 119 4.136 4.498 0.167 - 3TET H45 120 4.313 4.415 -0.002 - 3TET H46 121 4.366 4.270 -0.184 - 3TET H47 122 4.490 3.850 -0.007 - 3TET H48 123 4.479 3.597 -0.003 - 3TET H49 124 4.277 3.497 0.082 - 3TET H50 125 4.093 3.883 0.146 - 3TET H51 126 4.038 3.521 0.147 - 3TET H52 127 3.909 3.783 0.216 - 3TET H53 128 4.051 3.718 0.381 - 3TET H54 129 4.144 3.575 0.380 - 3TET H55 130 3.965 3.562 0.387 - 3TET H56 131 4.571 4.071 -0.233 - 3TET H57 132 4.598 3.944 -0.441 - 4TET C67 133 3.821 3.659 0.077 - 4TET O7 134 3.825 3.545 0.037 - 4TET C68 135 3.723 3.752 0.024 - 4TET C69 136 3.759 3.892 0.008 - 4TET C70 137 3.666 3.983 -0.050 - 4TET C71 138 3.546 3.937 -0.109 - 4TET C72 139 3.439 4.025 -0.169 - 4TET C73 140 3.400 4.148 -0.116 - 4TET C74 141 3.309 4.228 -0.181 - 4TET C75 142 3.253 4.190 -0.306 - 4TET O8 143 3.184 4.289 -0.376 - 4TET C76 144 3.107 4.238 -0.481 - 4TET C77 145 3.280 4.061 -0.357 - 4TET C78 146 3.366 3.979 -0.288 - 4TET C79 147 3.450 4.201 0.012 - 4TET C80 148 3.515 4.324 0.017 - 4TET C81 149 3.562 4.369 0.138 - 4TET C82 150 3.559 4.300 0.259 - 4TET C83 151 3.493 4.172 0.260 - 4TET C84 152 3.433 4.135 0.136 - 4TET C85 153 3.498 4.089 0.387 - 4TET N4 154 3.592 3.985 0.362 - 4TET C86 155 3.362 4.021 0.430 - 4TET C87 156 3.515 3.799 -0.096 - 4TET C88 157 3.600 3.712 -0.029 - 4TET H58 158 3.847 3.936 0.053 - 4TET H59 159 3.694 4.088 -0.055 - 4TET H60 160 3.293 4.323 -0.132 - 4TET H61 161 3.169 4.194 -0.560 - 4TET H62 162 3.040 4.312 -0.524 - 4TET H63 163 3.039 4.164 -0.439 - 4TET H64 164 3.242 4.033 -0.454 - 4TET H65 165 3.402 3.891 -0.340 - 4TET H66 166 3.531 4.374 -0.078 - 4TET H67 167 3.624 4.458 0.133 - 4TET H68 168 3.612 4.331 0.348 - 4TET H69 169 3.381 4.040 0.138 - 4TET H70 170 3.532 4.150 0.472 - 4TET H71 171 3.585 3.929 0.279 - 4TET H72 172 3.280 4.093 0.440 - 4TET H73 173 3.382 3.987 0.531 - 4TET H74 174 3.333 3.938 0.364 - 4TET H75 175 3.414 3.768 -0.120 - 4TET H76 176 3.578 3.606 -0.029 - 5CAP C89 177 3.701 2.620 0.921 - 5CAP O9 178 3.776 2.683 0.813 - 5CAP H77 179 3.659 2.700 0.981 - 5CAP H78 180 3.753 2.547 0.984 - 5CAP H79 181 3.612 2.569 0.881 - 6CAP C90 182 3.973 3.962 0.584 - 6CAP C91 183 3.900 4.090 0.538 - 6CAP C92 184 3.974 4.152 0.425 - 6CAP C93 185 3.899 4.181 0.662 - 6CAP O10 186 3.757 4.075 0.505 - 6CAP C94 187 3.725 3.992 0.407 - 6CAP O11 188 3.800 3.920 0.338 - 6CAP H80 189 4.072 3.982 0.625 - 6CAP H81 190 3.996 3.896 0.499 - 6CAP H82 191 3.909 3.917 0.660 - 6CAP H83 192 4.078 4.179 0.444 - 6CAP H84 193 3.927 4.244 0.389 - 6CAP H85 194 3.973 4.087 0.337 - 6CAP H86 195 3.846 4.138 0.747 - 6CAP H87 196 4.004 4.193 0.692 - 6CAP H88 197 3.851 4.276 0.640 - 4.31999 4.31999 4.31999 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172200.0 - 197 - 1TET C1 1 4.125 2.618 0.664 - 1TET O1 2 4.170 2.504 0.687 - 1TET C2 3 4.129 2.670 0.529 - 1TET C3 4 4.157 2.589 0.420 - 1TET C4 5 4.166 2.640 0.288 - 1TET C5 6 4.137 2.779 0.266 - 1TET C6 7 4.144 2.823 0.127 - 1TET C7 8 4.042 2.898 0.065 - 1TET C8 9 4.067 2.965 -0.050 - 1TET C9 10 4.190 2.963 -0.120 - 1TET O2 11 4.205 3.047 -0.222 - 1TET C10 12 4.333 3.044 -0.290 - 1TET C11 13 4.287 2.879 -0.067 - 1TET C12 14 4.267 2.812 0.055 - 1TET C13 15 3.908 2.915 0.128 - 1TET C14 16 3.838 2.799 0.159 - 1TET C15 17 3.706 2.805 0.210 - 1TET C16 18 3.648 2.930 0.239 - 1TET C17 19 3.716 3.047 0.191 - 1TET C18 20 3.844 3.038 0.146 - 1TET C19 21 3.634 3.174 0.197 - 1TET N1 22 3.658 3.246 0.076 - 1TET C20 23 3.685 3.249 0.325 - 1TET C21 24 4.111 2.859 0.377 - 1TET C22 25 4.107 2.806 0.507 - 1TET H1 26 4.183 2.484 0.435 - 1TET H2 27 4.191 2.577 0.204 - 1TET H3 28 3.991 3.029 -0.094 - 1TET H4 29 4.335 3.118 -0.371 - 1TET H5 30 4.353 2.943 -0.324 - 1TET H6 31 4.407 3.082 -0.218 - 1TET H7 32 4.381 2.871 -0.121 - 1TET H8 33 4.349 2.752 0.094 - 1TET H9 34 3.887 2.703 0.151 - 1TET H10 35 3.652 2.714 0.233 - 1TET H11 36 3.551 2.933 0.288 - 1TET H12 37 3.891 3.134 0.124 - 1TET H13 38 3.530 3.143 0.207 - 1TET H14 39 3.734 3.313 0.080 - 1TET H15 40 3.789 3.280 0.315 - 1TET H16 41 3.678 3.195 0.419 - 1TET H17 42 3.625 3.337 0.347 - 1TET H18 43 4.097 2.964 0.359 - 1TET H19 44 4.090 2.879 0.586 - 2TET C23 45 3.587 3.234 -0.039 - 2TET O3 46 3.499 3.148 -0.035 - 2TET C24 47 3.604 3.332 -0.147 - 2TET C25 48 3.692 3.441 -0.148 - 2TET C26 49 3.707 3.520 -0.263 - 2TET C27 50 3.642 3.496 -0.382 - 2TET C28 51 3.652 3.579 -0.506 - 2TET C29 52 3.769 3.591 -0.583 - 2TET C30 53 3.772 3.686 -0.693 - 2TET C31 54 3.655 3.752 -0.730 - 2TET O4 55 3.649 3.847 -0.831 - 2TET C32 56 3.761 3.879 -0.919 - 2TET C33 57 3.537 3.723 -0.661 - 2TET C34 58 3.530 3.644 -0.554 - 2TET C35 59 3.900 3.524 -0.543 - 2TET C36 60 3.905 3.385 -0.520 - 2TET C37 61 4.025 3.325 -0.486 - 2TET C38 62 4.142 3.402 -0.489 - 2TET C39 63 4.142 3.536 -0.521 - 2TET C40 64 4.020 3.596 -0.549 - 2TET C41 65 4.266 3.618 -0.527 - 2TET N2 66 4.265 3.711 -0.418 - 2TET C42 67 4.298 3.682 -0.664 - 2TET C43 68 3.548 3.389 -0.377 - 2TET C44 69 3.529 3.304 -0.269 - 2TET H20 70 3.754 3.463 -0.061 - 2TET H21 71 3.775 3.604 -0.262 - 2TET H22 72 3.867 3.707 -0.739 - 2TET H23 73 3.734 3.939 -1.006 - 2TET H24 74 3.800 3.785 -0.960 - 2TET H25 75 3.834 3.935 -0.860 - 2TET H26 76 3.443 3.770 -0.688 - 2TET H27 77 3.435 3.630 -0.504 - 2TET H28 78 3.815 3.325 -0.505 - 2TET H29 79 4.024 3.225 -0.444 - 2TET H30 80 4.237 3.353 -0.470 - 2TET H31 81 4.014 3.701 -0.577 - 2TET H32 82 4.348 3.550 -0.503 - 2TET H33 83 4.174 3.731 -0.379 - 2TET H34 84 4.321 3.608 -0.741 - 2TET H35 85 4.389 3.742 -0.662 - 2TET H36 86 4.218 3.750 -0.697 - 2TET H37 87 3.482 3.376 -0.462 - 2TET H38 88 3.459 3.222 -0.273 - 3TET C45 89 4.381 3.767 -0.367 - 3TET O5 90 4.483 3.723 -0.413 - 3TET C46 91 4.387 3.842 -0.247 - 3TET C47 92 4.264 3.870 -0.179 - 3TET C48 93 4.268 3.945 -0.068 - 3TET C49 94 4.389 3.999 -0.022 - 3TET C50 95 4.390 4.079 0.102 - 3TET C51 96 4.333 4.031 0.227 - 3TET C52 97 4.335 4.118 0.343 - 3TET C53 98 4.401 4.237 0.347 - 3TET O6 99 4.401 4.322 0.458 - 3TET C54 100 4.419 4.261 0.586 - 3TET C55 101 4.453 4.282 0.223 - 3TET C56 102 4.445 4.209 0.107 - 3TET C57 103 4.282 3.892 0.231 - 3TET C58 104 4.358 3.784 0.182 - 3TET C59 105 4.309 3.652 0.169 - 3TET C60 106 4.183 3.620 0.215 - 3TET C61 107 4.112 3.720 0.284 - 3TET C62 108 4.157 3.855 0.285 - 3TET C63 109 3.977 3.684 0.350 - 3TET N3 110 3.873 3.717 0.249 - 3TET C64 111 3.931 3.760 0.476 - 3TET C65 112 4.513 3.976 -0.084 - 3TET C66 113 4.507 3.905 -0.205 - 3TET H39 114 4.168 3.846 -0.223 - 3TET H40 115 4.170 3.963 -0.023 - 3TET H41 116 4.286 4.077 0.431 - 3TET H42 117 4.337 4.195 0.616 - 3TET H43 118 4.430 4.339 0.662 - 3TET H44 119 4.517 4.211 0.578 - 3TET H45 120 4.506 4.377 0.217 - 3TET H46 121 4.470 4.263 0.017 - 3TET H47 122 4.458 3.799 0.142 - 3TET H48 123 4.369 3.571 0.130 - 3TET H49 124 4.144 3.524 0.184 - 3TET H50 125 4.091 3.929 0.330 - 3TET H51 126 3.980 3.578 0.372 - 3TET H52 127 3.844 3.812 0.234 - 3TET H53 128 3.933 3.868 0.462 - 3TET H54 129 3.999 3.742 0.560 - 3TET H55 130 3.835 3.718 0.508 - 3TET H56 131 4.605 4.023 -0.050 - 3TET H57 132 4.600 3.892 -0.261 - 4TET C67 133 3.805 3.629 0.170 - 4TET O7 134 3.827 3.510 0.168 - 4TET C68 135 3.702 3.692 0.088 - 4TET C69 136 3.728 3.797 -0.002 - 4TET C70 137 3.637 3.849 -0.094 - 4TET C71 138 3.509 3.785 -0.112 - 4TET C72 139 3.409 3.813 -0.213 - 4TET C73 140 3.372 3.946 -0.245 - 4TET C74 141 3.289 3.961 -0.356 - 4TET C75 142 3.221 3.851 -0.420 - 4TET O8 143 3.133 3.890 -0.518 - 4TET C76 144 3.098 3.794 -0.615 - 4TET C77 145 3.248 3.728 -0.380 - 4TET C78 146 3.340 3.703 -0.273 - 4TET C79 147 3.426 4.071 -0.173 - 4TET C80 148 3.476 4.178 -0.250 - 4TET C81 149 3.526 4.288 -0.184 - 4TET C82 150 3.525 4.295 -0.043 - 4TET C83 151 3.478 4.189 0.031 - 4TET C84 152 3.426 4.078 -0.032 - 4TET C85 153 3.493 4.197 0.181 - 4TET N4 154 3.590 4.094 0.213 - 4TET C86 155 3.359 4.174 0.262 - 4TET C87 156 3.482 3.677 -0.016 - 4TET C88 157 3.579 3.629 0.071 - 4TET H58 158 3.826 3.844 -0.000 - 4TET H59 159 3.655 3.933 -0.158 - 4TET H60 160 3.263 4.063 -0.386 - 4TET H61 161 3.183 3.735 -0.650 - 4TET H62 162 3.048 3.844 -0.698 - 4TET H63 163 3.021 3.724 -0.580 - 4TET H64 164 3.188 3.648 -0.424 - 4TET H65 165 3.361 3.601 -0.241 - 4TET H66 166 3.476 4.179 -0.358 - 4TET H67 167 3.562 4.374 -0.239 - 4TET H68 168 3.566 4.386 -0.001 - 4TET H69 169 3.385 3.999 0.029 - 4TET H70 170 3.537 4.293 0.212 - 4TET H71 171 3.555 3.998 0.211 - 4TET H72 172 3.282 4.244 0.228 - 4TET H73 173 3.365 4.187 0.371 - 4TET H74 174 3.317 4.074 0.245 - 4TET H75 175 3.385 3.629 -0.015 - 4TET H76 176 3.570 3.539 0.131 - 5CAP C89 177 4.039 2.628 0.884 - 5CAP O9 178 4.058 2.691 0.758 - 5CAP H77 179 3.990 2.531 0.886 - 5CAP H78 180 3.991 2.696 0.955 - 5CAP H79 181 4.143 2.609 0.912 - 6CAP C90 182 3.984 4.241 0.316 - 6CAP C91 183 3.919 4.242 0.179 - 6CAP C92 184 3.993 4.144 0.083 - 6CAP C93 185 3.949 4.385 0.119 - 6CAP O10 186 3.775 4.223 0.185 - 6CAP C94 187 3.725 4.098 0.211 - 6CAP O11 188 3.788 4.003 0.242 - 6CAP H80 189 4.093 4.230 0.311 - 6CAP H81 190 3.951 4.146 0.360 - 6CAP H82 191 3.955 4.328 0.374 - 6CAP H83 192 4.097 4.175 0.081 - 6CAP H84 193 3.960 4.152 -0.022 - 6CAP H85 194 3.997 4.040 0.115 - 6CAP H86 195 3.890 4.466 0.164 - 6CAP H87 196 4.055 4.411 0.120 - 6CAP H88 197 3.928 4.386 0.011 - 4.31754 4.31754 4.31754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172400.0 - 197 - 1TET C1 1 3.860 2.365 0.471 - 1TET O1 2 3.902 2.261 0.425 - 1TET C2 3 3.938 2.488 0.448 - 1TET C3 4 4.058 2.491 0.387 - 1TET C4 5 4.130 2.603 0.351 - 1TET C5 6 4.074 2.727 0.377 - 1TET C6 7 4.139 2.855 0.325 - 1TET C7 8 4.073 2.955 0.250 - 1TET C8 9 4.144 3.082 0.231 - 1TET C9 10 4.272 3.104 0.272 - 1TET O2 11 4.315 3.231 0.261 - 1TET C10 12 4.460 3.262 0.262 - 1TET C11 13 4.338 3.007 0.338 - 1TET C12 14 4.275 2.881 0.361 - 1TET C13 15 3.939 2.942 0.186 - 1TET C14 16 3.896 2.825 0.128 - 1TET C15 17 3.763 2.812 0.079 - 1TET C16 18 3.676 2.924 0.074 - 1TET C17 19 3.723 3.039 0.131 - 1TET C18 20 3.852 3.049 0.186 - 1TET C19 21 3.621 3.154 0.139 - 1TET N1 22 3.637 3.244 0.026 - 1TET C20 23 3.631 3.231 0.271 - 1TET C21 24 3.947 2.733 0.442 - 1TET C22 25 3.878 2.611 0.475 - 1TET H1 26 4.102 2.396 0.357 - 1TET H2 27 4.223 2.594 0.297 - 1TET H3 28 4.097 3.170 0.186 - 1TET H4 29 4.474 3.366 0.229 - 1TET H5 30 4.507 3.193 0.193 - 1TET H6 31 4.498 3.245 0.363 - 1TET H7 32 4.434 3.023 0.385 - 1TET H8 33 4.329 2.808 0.417 - 1TET H9 34 3.964 2.740 0.127 - 1TET H10 35 3.723 2.718 0.043 - 1TET H11 36 3.577 2.915 0.032 - 1TET H12 37 3.873 3.147 0.229 - 1TET H13 38 3.521 3.111 0.134 - 1TET H14 39 3.707 3.318 0.025 - 1TET H15 40 3.720 3.294 0.280 - 1TET H16 41 3.635 3.161 0.356 - 1TET H17 42 3.537 3.288 0.282 - 1TET H18 43 3.904 2.830 0.463 - 1TET H19 44 3.779 2.615 0.518 - 2TET C23 45 3.566 3.237 -0.094 - 2TET O3 46 3.477 3.149 -0.101 - 2TET C24 47 3.594 3.330 -0.202 - 2TET C25 48 3.698 3.424 -0.198 - 2TET C26 49 3.709 3.524 -0.298 - 2TET C27 50 3.629 3.521 -0.412 - 2TET C28 51 3.639 3.623 -0.515 - 2TET C29 52 3.759 3.658 -0.588 - 2TET C30 53 3.744 3.745 -0.701 - 2TET C31 54 3.621 3.802 -0.734 - 2TET O4 55 3.604 3.884 -0.837 - 2TET C32 56 3.545 3.819 -0.948 - 2TET C33 57 3.515 3.781 -0.649 - 2TET C34 58 3.526 3.683 -0.553 - 2TET C35 59 3.896 3.596 -0.575 - 2TET C36 60 3.904 3.461 -0.551 - 2TET C37 61 4.027 3.397 -0.549 - 2TET C38 62 4.141 3.473 -0.566 - 2TET C39 63 4.136 3.607 -0.589 - 2TET C40 64 4.013 3.669 -0.592 - 2TET C41 65 4.262 3.681 -0.625 - 2TET N2 66 4.268 3.796 -0.529 - 2TET C42 67 4.259 3.715 -0.766 - 2TET C43 68 3.532 3.415 -0.424 - 2TET C44 69 3.512 3.324 -0.322 - 2TET H20 70 3.763 3.427 -0.112 - 2TET H21 71 3.780 3.605 -0.290 - 2TET H22 72 3.826 3.768 -0.769 - 2TET H23 73 3.614 3.799 -1.031 - 2TET H24 74 3.474 3.894 -0.982 - 2TET H25 75 3.485 3.733 -0.918 - 2TET H26 76 3.421 3.831 -0.671 - 2TET H27 77 3.436 3.669 -0.492 - 2TET H28 78 3.827 3.386 -0.543 - 2TET H29 79 4.028 3.289 -0.546 - 2TET H30 80 4.238 3.422 -0.570 - 2TET H31 81 4.005 3.774 -0.619 - 2TET H32 82 4.346 3.613 -0.616 - 2TET H33 83 4.183 3.821 -0.478 - 2TET H34 84 4.250 3.622 -0.822 - 2TET H35 85 4.357 3.759 -0.791 - 2TET H36 86 4.177 3.780 -0.799 - 2TET H37 87 3.464 3.408 -0.509 - 2TET H38 88 3.429 3.255 -0.318 - 3TET C45 89 4.386 3.857 -0.489 - 3TET O5 90 4.482 3.850 -0.570 - 3TET C46 91 4.395 3.927 -0.360 - 3TET C47 92 4.303 3.900 -0.258 - 3TET C48 93 4.310 3.956 -0.130 - 3TET C49 94 4.419 4.037 -0.103 - 3TET C50 95 4.434 4.099 0.035 - 3TET C51 96 4.397 4.032 0.155 - 3TET C52 97 4.400 4.098 0.278 - 3TET C53 98 4.441 4.240 0.289 - 3TET O6 99 4.467 4.304 0.404 - 3TET C54 100 4.446 4.231 0.529 - 3TET C55 101 4.473 4.302 0.169 - 3TET C56 102 4.466 4.236 0.044 - 3TET C57 103 4.357 3.887 0.171 - 3TET C58 104 4.442 3.789 0.111 - 3TET C59 105 4.403 3.658 0.106 - 3TET C60 106 4.287 3.621 0.163 - 3TET C61 107 4.201 3.709 0.218 - 3TET C62 108 4.237 3.846 0.223 - 3TET C63 109 4.072 3.652 0.278 - 3TET N3 110 3.970 3.685 0.184 - 3TET C64 111 4.042 3.702 0.419 - 3TET C65 112 4.514 4.068 -0.202 - 3TET C66 113 4.505 4.009 -0.332 - 3TET H39 114 4.219 3.832 -0.273 - 3TET H40 115 4.239 3.926 -0.054 - 3TET H41 116 4.367 4.051 0.370 - 3TET H42 117 4.485 4.292 0.610 - 3TET H43 118 4.505 4.139 0.525 - 3TET H44 119 4.343 4.209 0.557 - 3TET H45 120 4.513 4.404 0.171 - 3TET H46 121 4.486 4.295 -0.044 - 3TET H47 122 4.535 3.816 0.063 - 3TET H48 123 4.471 3.581 0.071 - 3TET H49 124 4.267 3.515 0.157 - 3TET H50 125 4.167 3.920 0.264 - 3TET H51 126 4.087 3.544 0.289 - 3TET H52 127 3.959 3.786 0.176 - 3TET H53 128 4.045 3.812 0.423 - 3TET H54 129 4.118 3.657 0.483 - 3TET H55 130 3.943 3.667 0.449 - 3TET H56 131 4.597 4.135 -0.179 - 3TET H57 132 4.583 4.028 -0.405 - 4TET C67 133 3.861 3.609 0.146 - 4TET O7 134 3.848 3.495 0.187 - 4TET C68 135 3.756 3.668 0.063 - 4TET C69 136 3.778 3.778 -0.022 - 4TET C70 137 3.676 3.838 -0.094 - 4TET C71 138 3.549 3.779 -0.097 - 4TET C72 139 3.439 3.835 -0.180 - 4TET C73 140 3.403 3.971 -0.170 - 4TET C74 141 3.300 4.012 -0.254 - 4TET C75 142 3.234 3.923 -0.338 - 4TET O8 143 3.130 3.966 -0.415 - 4TET C76 144 3.002 3.920 -0.366 - 4TET C77 145 3.273 3.789 -0.342 - 4TET C78 146 3.372 3.744 -0.261 - 4TET C79 147 3.459 4.072 -0.070 - 4TET C80 148 3.474 4.209 -0.111 - 4TET C81 149 3.527 4.299 -0.019 - 4TET C82 150 3.563 4.266 0.116 - 4TET C83 151 3.552 4.133 0.150 - 4TET C84 152 3.501 4.035 0.056 - 4TET C85 153 3.593 4.090 0.292 - 4TET N4 154 3.719 4.018 0.287 - 4TET C86 155 3.477 4.016 0.359 - 4TET C87 156 3.527 3.672 -0.017 - 4TET C88 157 3.629 3.609 0.058 - 4TET H58 158 3.874 3.830 -0.026 - 4TET H59 159 3.682 3.931 -0.150 - 4TET H60 160 3.259 4.113 -0.261 - 4TET H61 161 2.928 3.962 -0.435 - 4TET H62 162 2.972 3.950 -0.266 - 4TET H63 163 2.981 3.813 -0.381 - 4TET H64 164 3.210 3.712 -0.387 - 4TET H65 165 3.392 3.639 -0.249 - 4TET H66 166 3.448 4.234 -0.213 - 4TET H67 167 3.536 4.405 -0.044 - 4TET H68 168 3.583 4.341 0.190 - 4TET H69 169 3.495 3.932 0.090 - 4TET H70 170 3.609 4.183 0.349 - 4TET H71 171 3.708 3.918 0.267 - 4TET H72 172 3.382 4.063 0.329 - 4TET H73 173 3.483 4.013 0.467 - 4TET H74 174 3.475 3.910 0.331 - 4TET H75 175 3.429 3.624 -0.006 - 4TET H76 176 3.618 3.520 0.119 - 5CAP C89 177 3.687 2.259 0.587 - 5CAP O9 178 3.741 2.378 0.533 - 5CAP H77 179 3.580 2.279 0.605 - 5CAP H78 180 3.732 2.237 0.685 - 5CAP H79 181 3.702 2.176 0.518 - 6CAP C90 182 4.089 4.229 0.155 - 6CAP C91 183 3.941 4.249 0.117 - 6CAP C92 184 3.904 4.183 -0.019 - 6CAP C93 185 3.919 4.394 0.111 - 6CAP O10 186 3.853 4.197 0.218 - 6CAP C94 187 3.836 4.068 0.234 - 6CAP O11 188 3.917 3.983 0.204 - 6CAP H80 189 4.114 4.258 0.258 - 6CAP H81 190 4.144 4.286 0.081 - 6CAP H82 191 4.112 4.121 0.150 - 6CAP H83 192 3.954 4.234 -0.101 - 6CAP H84 193 3.796 4.194 -0.029 - 6CAP H85 194 3.933 4.078 -0.026 - 6CAP H86 195 3.935 4.448 0.206 - 6CAP H87 196 3.986 4.442 0.039 - 6CAP H88 197 3.818 4.413 0.077 - 4.33738 4.33738 4.33738 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 173200.0 - 197 - 1TET C1 1 3.974 3.115 0.818 - 1TET O1 2 4.046 3.079 0.914 - 1TET C2 3 4.027 3.105 0.679 - 1TET C3 4 4.159 3.060 0.661 - 1TET C4 5 4.214 3.056 0.539 - 1TET C5 6 4.147 3.101 0.424 - 1TET C6 7 4.217 3.112 0.296 - 1TET C7 8 4.164 3.070 0.172 - 1TET C8 9 4.241 3.086 0.052 - 1TET C9 10 4.361 3.146 0.047 - 1TET O2 11 4.426 3.159 -0.064 - 1TET C10 12 4.562 3.117 -0.072 - 1TET C11 13 4.416 3.181 0.169 - 1TET C12 14 4.345 3.172 0.290 - 1TET C13 15 4.030 3.010 0.171 - 1TET C14 16 4.010 2.890 0.233 - 1TET C15 17 3.888 2.821 0.235 - 1TET C16 18 3.776 2.876 0.171 - 1TET C17 19 3.788 3.008 0.112 - 1TET C18 20 3.916 3.066 0.110 - 1TET C19 21 3.663 3.072 0.054 - 1TET N1 22 3.710 3.140 -0.072 - 1TET C20 23 3.593 3.177 0.145 - 1TET C21 24 4.016 3.143 0.434 - 1TET C22 25 3.960 3.145 0.563 - 1TET H1 26 4.212 3.034 0.753 - 1TET H2 27 4.318 3.022 0.526 - 1TET H3 28 4.202 3.052 -0.043 - 1TET H4 29 4.632 3.182 -0.018 - 1TET H5 30 4.596 3.121 -0.176 - 1TET H6 31 4.572 3.012 -0.042 - 1TET H7 32 4.514 3.227 0.175 - 1TET H8 33 4.390 3.196 0.386 - 1TET H9 34 4.098 2.849 0.285 - 1TET H10 35 3.876 2.725 0.284 - 1TET H11 36 3.679 2.827 0.165 - 1TET H12 37 3.928 3.164 0.066 - 1TET H13 38 3.592 2.992 0.030 - 1TET H14 39 3.754 3.231 -0.063 - 1TET H15 40 3.662 3.262 0.153 - 1TET H16 41 3.577 3.128 0.242 - 1TET H17 42 3.501 3.204 0.092 - 1TET H18 43 3.964 3.185 0.348 - 1TET H19 44 3.859 3.186 0.566 - 2TET C23 45 3.646 3.124 -0.197 - 2TET O3 46 3.579 3.021 -0.206 - 2TET C24 47 3.637 3.224 -0.313 - 2TET C25 48 3.710 3.347 -0.307 - 2TET C26 49 3.685 3.451 -0.400 - 2TET C27 50 3.602 3.425 -0.510 - 2TET C28 51 3.570 3.537 -0.603 - 2TET C29 52 3.680 3.586 -0.678 - 2TET C30 53 3.645 3.695 -0.761 - 2TET C31 54 3.516 3.755 -0.755 - 2TET O4 55 3.501 3.869 -0.832 - 2TET C32 56 3.371 3.876 -0.895 - 2TET C33 57 3.414 3.702 -0.675 - 2TET C34 58 3.440 3.591 -0.600 - 2TET C35 59 3.813 3.526 -0.688 - 2TET C36 60 3.844 3.388 -0.707 - 2TET C37 61 3.974 3.348 -0.707 - 2TET C38 62 4.075 3.439 -0.701 - 2TET C39 63 4.055 3.578 -0.694 - 2TET C40 64 3.922 3.620 -0.689 - 2TET C41 65 4.178 3.670 -0.692 - 2TET N2 66 4.206 3.703 -0.548 - 2TET C42 67 4.151 3.798 -0.782 - 2TET C43 68 3.539 3.298 -0.520 - 2TET C44 69 3.557 3.199 -0.428 - 2TET H20 70 3.775 3.368 -0.223 - 2TET H21 71 3.736 3.546 -0.397 - 2TET H22 72 3.727 3.735 -0.818 - 2TET H23 73 3.329 3.775 -0.907 - 2TET H24 74 3.385 3.923 -0.993 - 2TET H25 75 3.301 3.942 -0.843 - 2TET H26 76 3.315 3.745 -0.668 - 2TET H27 77 3.359 3.549 -0.541 - 2TET H28 78 3.765 3.314 -0.711 - 2TET H29 79 4.006 3.246 -0.725 - 2TET H30 80 4.176 3.401 -0.697 - 2TET H31 81 3.897 3.726 -0.684 - 2TET H32 82 4.263 3.615 -0.733 - 2TET H33 83 4.121 3.702 -0.490 - 2TET H34 84 4.237 3.867 -0.786 - 2TET H35 85 4.065 3.854 -0.743 - 2TET H36 86 4.142 3.764 -0.885 - 2TET H37 87 3.487 3.291 -0.616 - 2TET H38 88 3.526 3.095 -0.433 - 3TET C45 89 4.321 3.761 -0.502 - 3TET O5 90 4.415 3.784 -0.580 - 3TET C46 91 4.334 3.796 -0.359 - 3TET C47 92 4.214 3.811 -0.285 - 3TET C48 93 4.221 3.848 -0.151 - 3TET C49 94 4.350 3.871 -0.091 - 3TET C50 95 4.350 3.926 0.050 - 3TET C51 96 4.306 3.839 0.153 - 3TET C52 97 4.307 3.881 0.286 - 3TET C53 98 4.344 4.012 0.318 - 3TET O6 99 4.338 4.035 0.450 - 3TET C54 100 4.417 4.147 0.497 - 3TET C55 101 4.391 4.096 0.214 - 3TET C56 102 4.391 4.053 0.081 - 3TET C57 103 4.258 3.702 0.133 - 3TET C58 104 4.346 3.605 0.074 - 3TET C59 105 4.295 3.476 0.060 - 3TET C60 106 4.169 3.440 0.113 - 3TET C61 107 4.088 3.534 0.169 - 3TET C62 108 4.131 3.663 0.174 - 3TET C63 109 3.957 3.492 0.229 - 3TET N3 110 3.843 3.556 0.163 - 3TET C64 111 3.951 3.524 0.378 - 3TET C65 112 4.464 3.866 -0.174 - 3TET C66 113 4.458 3.821 -0.305 - 3TET H39 114 4.119 3.805 -0.337 - 3TET H40 115 4.132 3.852 -0.088 - 3TET H41 116 4.294 3.803 0.360 - 3TET H42 117 4.520 4.143 0.463 - 3TET H43 118 4.412 4.142 0.607 - 3TET H44 119 4.371 4.244 0.471 - 3TET H45 120 4.427 4.198 0.226 - 3TET H46 121 4.426 4.124 0.007 - 3TET H47 122 4.445 3.633 0.042 - 3TET H48 123 4.353 3.406 0.001 - 3TET H49 124 4.144 3.335 0.102 - 3TET H50 125 4.084 3.746 0.227 - 3TET H51 126 3.951 3.384 0.218 - 3TET H52 127 3.808 3.645 0.199 - 3TET H53 128 3.960 3.630 0.402 - 3TET H54 129 4.030 3.473 0.435 - 3TET H55 130 3.857 3.483 0.418 - 3TET H56 131 4.560 3.887 -0.129 - 3TET H57 132 4.552 3.814 -0.359 - 4TET C67 133 3.799 3.528 0.034 - 4TET O7 134 3.814 3.413 -0.000 - 4TET C68 135 3.739 3.625 -0.045 - 4TET C69 136 3.799 3.752 -0.047 - 4TET C70 137 3.757 3.851 -0.131 - 4TET C71 138 3.642 3.830 -0.211 - 4TET C72 139 3.576 3.935 -0.285 - 4TET C73 140 3.562 4.064 -0.237 - 4TET C74 141 3.506 4.166 -0.321 - 4TET C75 142 3.474 4.146 -0.457 - 4TET O8 143 3.422 4.258 -0.524 - 4TET C76 144 3.382 4.231 -0.661 - 4TET C77 145 3.502 4.019 -0.505 - 4TET C78 146 3.544 3.911 -0.420 - 4TET C79 147 3.591 4.111 -0.095 - 4TET C80 148 3.657 4.230 -0.067 - 4TET C81 149 3.676 4.278 0.061 - 4TET C82 150 3.620 4.204 0.174 - 4TET C83 151 3.551 4.082 0.145 - 4TET C84 152 3.535 4.045 0.013 - 4TET C85 153 3.508 3.999 0.260 - 4TET N4 154 3.603 3.887 0.264 - 4TET C86 155 3.369 3.931 0.240 - 4TET C87 156 3.585 3.703 -0.211 - 4TET C88 157 3.630 3.599 -0.131 - 4TET H58 158 3.885 3.771 0.016 - 4TET H59 159 3.808 3.947 -0.123 - 4TET H60 160 3.497 4.266 -0.279 - 4TET H61 161 3.366 4.329 -0.708 - 4TET H62 162 3.287 4.176 -0.668 - 4TET H63 163 3.456 4.180 -0.723 - 4TET H64 164 3.491 3.995 -0.611 - 4TET H65 165 3.558 3.809 -0.455 - 4TET H66 166 3.689 4.288 -0.153 - 4TET H67 167 3.728 4.371 0.080 - 4TET H68 168 3.640 4.241 0.273 - 4TET H69 169 3.473 3.958 -0.011 - 4TET H70 170 3.503 4.049 0.357 - 4TET H71 171 3.602 3.824 0.184 - 4TET H72 172 3.367 3.865 0.153 - 4TET H73 173 3.291 4.008 0.236 - 4TET H74 174 3.331 3.867 0.319 - 4TET H75 175 3.493 3.690 -0.268 - 4TET H76 176 3.584 3.501 -0.131 - 5CAP C89 177 3.834 3.230 0.957 - 5CAP O9 178 3.851 3.169 0.830 - 5CAP H77 179 3.856 3.160 1.038 - 5CAP H78 180 3.733 3.271 0.964 - 5CAP H79 181 3.904 3.313 0.969 - 6CAP C90 182 3.788 3.836 0.640 - 6CAP C91 183 3.825 3.960 0.552 - 6CAP C92 184 3.965 3.958 0.492 - 6CAP C93 185 3.803 4.087 0.636 - 6CAP O10 186 3.729 3.974 0.440 - 6CAP C94 187 3.713 3.884 0.340 - 6CAP O11 188 3.788 3.794 0.310 - 6CAP H80 189 3.684 3.848 0.672 - 6CAP H81 190 3.850 3.820 0.729 - 6CAP H82 191 3.794 3.743 0.583 - 6CAP H83 192 3.985 3.871 0.428 - 6CAP H84 193 4.041 3.949 0.571 - 6CAP H85 194 3.986 4.052 0.440 - 6CAP H86 195 3.862 4.088 0.727 - 6CAP H87 196 3.818 4.179 0.580 - 6CAP H88 197 3.698 4.092 0.669 - 4.31512 4.31512 4.31512 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 173400.0 - 197 - 1TET C1 1 3.816 2.753 0.698 - 1TET O1 2 3.696 2.722 0.707 - 1TET C2 3 3.889 2.714 0.577 - 1TET C3 4 3.825 2.646 0.469 - 1TET C4 5 3.901 2.614 0.351 - 1TET C5 6 4.029 2.661 0.335 - 1TET C6 7 4.109 2.632 0.218 - 1TET C7 8 4.153 2.733 0.127 - 1TET C8 9 4.216 2.690 0.011 - 1TET C9 10 4.230 2.558 -0.023 - 1TET O2 11 4.294 2.537 -0.142 - 1TET C10 12 4.316 2.403 -0.187 - 1TET C11 13 4.184 2.461 0.064 - 1TET C12 14 4.122 2.499 0.183 - 1TET C13 15 4.133 2.879 0.146 - 1TET C14 16 4.244 2.963 0.141 - 1TET C15 17 4.234 3.103 0.156 - 1TET C16 18 4.108 3.157 0.175 - 1TET C17 19 3.997 3.074 0.184 - 1TET C18 20 4.008 2.936 0.168 - 1TET C19 21 3.856 3.134 0.210 - 1TET N1 22 3.806 3.214 0.097 - 1TET C20 23 3.854 3.228 0.338 - 1TET C21 24 4.087 2.736 0.436 - 1TET C22 25 4.020 2.761 0.555 - 1TET H1 26 3.723 2.608 0.475 - 1TET H2 27 3.854 2.559 0.271 - 1TET H3 28 4.257 2.762 -0.060 - 1TET H4 29 4.225 2.344 -0.169 - 1TET H5 30 4.394 2.362 -0.120 - 1TET H6 31 4.344 2.395 -0.292 - 1TET H7 32 4.195 2.354 0.044 - 1TET H8 33 4.083 2.422 0.248 - 1TET H9 34 4.343 2.921 0.123 - 1TET H10 35 4.318 3.172 0.152 - 1TET H11 36 4.103 3.263 0.196 - 1TET H12 37 3.921 2.872 0.177 - 1TET H13 38 3.778 3.060 0.229 - 1TET H14 39 3.821 3.315 0.100 - 1TET H15 40 3.872 3.171 0.430 - 1TET H16 41 3.764 3.288 0.344 - 1TET H17 42 3.931 3.306 0.338 - 1TET H18 43 4.188 2.769 0.412 - 1TET H19 44 4.065 2.826 0.629 - 2TET C23 45 3.743 3.163 -0.014 - 2TET O3 46 3.705 3.046 -0.015 - 2TET C24 47 3.712 3.250 -0.134 - 2TET C25 48 3.784 3.361 -0.170 - 2TET C26 49 3.747 3.440 -0.277 - 2TET C27 50 3.634 3.411 -0.357 - 2TET C28 51 3.601 3.488 -0.478 - 2TET C29 52 3.692 3.551 -0.575 - 2TET C30 53 3.645 3.626 -0.680 - 2TET C31 54 3.509 3.630 -0.712 - 2TET O4 55 3.455 3.693 -0.824 - 2TET C32 56 3.538 3.779 -0.902 - 2TET C33 57 3.425 3.566 -0.627 - 2TET C34 58 3.463 3.499 -0.510 - 2TET C35 59 3.838 3.535 -0.563 - 2TET C36 60 3.909 3.412 -0.542 - 2TET C37 61 4.044 3.401 -0.555 - 2TET C38 62 4.120 3.515 -0.580 - 2TET C39 63 4.059 3.640 -0.601 - 2TET C40 64 3.919 3.651 -0.587 - 2TET C41 65 4.154 3.757 -0.630 - 2TET N2 66 4.161 3.830 -0.504 - 2TET C42 67 4.110 3.848 -0.740 - 2TET C43 68 3.560 3.300 -0.329 - 2TET C44 69 3.595 3.225 -0.212 - 2TET H20 70 3.866 3.393 -0.105 - 2TET H21 71 3.807 3.530 -0.292 - 2TET H22 72 3.716 3.664 -0.753 - 2TET H23 73 3.476 3.842 -0.966 - 2TET H24 74 3.611 3.726 -0.965 - 2TET H25 75 3.598 3.842 -0.836 - 2TET H26 76 3.323 3.558 -0.663 - 2TET H27 77 3.390 3.454 -0.445 - 2TET H28 78 3.856 3.319 -0.521 - 2TET H29 79 4.085 3.301 -0.540 - 2TET H30 80 4.227 3.499 -0.580 - 2TET H31 81 3.873 3.749 -0.598 - 2TET H32 82 4.250 3.712 -0.656 - 2TET H33 83 4.097 3.799 -0.430 - 2TET H34 84 4.057 3.794 -0.819 - 2TET H35 85 4.197 3.891 -0.789 - 2TET H36 86 4.048 3.926 -0.695 - 2TET H37 87 3.475 3.259 -0.384 - 2TET H38 88 3.535 3.138 -0.187 - 3TET C45 89 4.257 3.927 -0.476 - 3TET O5 90 4.345 3.939 -0.561 - 3TET C46 91 4.266 3.981 -0.340 - 3TET C47 92 4.163 3.966 -0.252 - 3TET C48 93 4.179 4.018 -0.124 - 3TET C49 94 4.293 4.090 -0.082 - 3TET C50 95 4.304 4.147 0.052 - 3TET C51 96 4.289 4.068 0.171 - 3TET C52 97 4.290 4.132 0.293 - 3TET C53 98 4.296 4.268 0.299 - 3TET O6 99 4.293 4.319 0.426 - 3TET C54 100 4.269 4.459 0.444 - 3TET C55 101 4.317 4.342 0.182 - 3TET C56 102 4.324 4.283 0.062 - 3TET C57 103 4.267 3.922 0.163 - 3TET C58 104 4.366 3.845 0.097 - 3TET C59 105 4.347 3.705 0.084 - 3TET C60 106 4.241 3.641 0.140 - 3TET C61 107 4.145 3.713 0.211 - 3TET C62 108 4.155 3.853 0.225 - 3TET C63 109 4.028 3.636 0.268 - 3TET N3 110 3.902 3.685 0.218 - 3TET C64 111 4.023 3.663 0.425 - 3TET C65 112 4.398 4.106 -0.178 - 3TET C66 113 4.380 4.055 -0.306 - 3TET H39 114 4.072 3.912 -0.274 - 3TET H40 115 4.105 4.004 -0.046 - 3TET H41 116 4.292 4.070 0.381 - 3TET H42 117 4.356 4.517 0.413 - 3TET H43 118 4.257 4.481 0.551 - 3TET H44 119 4.184 4.496 0.387 - 3TET H45 120 4.324 4.451 0.185 - 3TET H46 121 4.338 4.348 -0.023 - 3TET H47 122 4.450 3.895 0.051 - 3TET H48 123 4.420 3.655 0.021 - 3TET H49 124 4.229 3.533 0.136 - 3TET H50 125 4.080 3.913 0.275 - 3TET H51 126 4.041 3.530 0.245 - 3TET H52 127 3.911 3.787 0.219 - 3TET H53 128 3.970 3.583 0.477 - 3TET H54 129 3.976 3.756 0.456 - 3TET H55 130 4.124 3.657 0.466 - 3TET H56 131 4.484 4.171 -0.162 - 3TET H57 132 4.462 4.076 -0.374 - 4TET C67 133 3.817 3.619 0.133 - 4TET O7 134 3.826 3.499 0.129 - 4TET C68 135 3.747 3.700 0.029 - 4TET C69 136 3.640 3.636 -0.043 - 4TET C70 137 3.580 3.703 -0.148 - 4TET C71 138 3.620 3.837 -0.180 - 4TET C72 139 3.547 3.915 -0.288 - 4TET C73 140 3.512 4.053 -0.268 - 4TET C74 141 3.451 4.122 -0.373 - 4TET C75 142 3.430 4.066 -0.499 - 4TET O8 143 3.369 4.150 -0.587 - 4TET C76 144 3.371 4.105 -0.723 - 4TET C77 145 3.469 3.936 -0.518 - 4TET C78 146 3.523 3.854 -0.413 - 4TET C79 147 3.516 4.126 -0.142 - 4TET C80 148 3.561 4.261 -0.144 - 4TET C81 149 3.581 4.337 -0.026 - 4TET C82 150 3.544 4.272 0.096 - 4TET C83 151 3.505 4.142 0.103 - 4TET C84 152 3.492 4.068 -0.013 - 4TET C85 153 3.478 4.086 0.245 - 4TET N4 154 3.585 3.994 0.266 - 4TET C86 155 3.353 3.993 0.272 - 4TET C87 156 3.727 3.894 -0.110 - 4TET C88 157 3.789 3.826 -0.006 - 4TET H58 158 3.613 3.534 -0.019 - 4TET H59 159 3.505 3.646 -0.200 - 4TET H60 160 3.418 4.222 -0.350 - 4TET H61 161 3.322 4.174 -0.793 - 4TET H62 162 3.327 4.005 -0.724 - 4TET H63 163 3.474 4.099 -0.758 - 4TET H64 164 3.452 3.884 -0.612 - 4TET H65 165 3.557 3.752 -0.421 - 4TET H66 166 3.603 4.305 -0.234 - 4TET H67 167 3.624 4.436 -0.040 - 4TET H68 168 3.561 4.338 0.181 - 4TET H69 169 3.470 3.962 -0.004 - 4TET H70 170 3.471 4.168 0.315 - 4TET H71 171 3.587 3.915 0.201 - 4TET H72 172 3.364 3.889 0.240 - 4TET H73 173 3.258 4.026 0.229 - 4TET H74 174 3.336 3.993 0.379 - 4TET H75 175 3.763 3.989 -0.148 - 4TET H76 176 3.880 3.873 0.033 - 5CAP C89 177 3.817 2.870 0.901 - 5CAP O9 178 3.887 2.817 0.790 - 5CAP H77 179 3.751 2.952 0.873 - 5CAP H78 180 3.890 2.913 0.970 - 5CAP H79 181 3.764 2.791 0.955 - 6CAP C90 182 3.851 4.362 0.408 - 6CAP C91 183 3.864 4.211 0.362 - 6CAP C92 184 3.955 4.147 0.464 - 6CAP C93 185 3.928 4.209 0.223 - 6CAP O10 186 3.731 4.163 0.351 - 6CAP C94 187 3.711 4.035 0.310 - 6CAP O11 188 3.799 3.951 0.308 - 6CAP H80 189 3.795 4.369 0.502 - 6CAP H81 190 3.795 4.422 0.335 - 6CAP H82 191 3.947 4.411 0.426 - 6CAP H83 192 3.921 4.152 0.568 - 6CAP H84 193 4.051 4.201 0.466 - 6CAP H85 194 3.967 4.040 0.442 - 6CAP H86 195 3.861 4.248 0.146 - 6CAP H87 196 4.023 4.263 0.228 - 6CAP H88 197 3.951 4.107 0.193 - 4.33056 4.33056 4.33056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174400.0 - 197 - 1TET C1 1 3.870 2.941 0.696 - 1TET O1 2 3.814 2.835 0.706 - 1TET C2 3 3.939 2.972 0.570 - 1TET C3 4 3.961 2.872 0.473 - 1TET C4 5 4.046 2.895 0.369 - 1TET C5 6 4.117 3.016 0.351 - 1TET C6 7 4.201 3.050 0.241 - 1TET C7 8 4.167 3.025 0.107 - 1TET C8 9 4.266 3.049 0.003 - 1TET C9 10 4.395 3.105 0.038 - 1TET O2 11 4.474 3.126 -0.076 - 1TET C10 12 4.575 3.221 -0.061 - 1TET C11 13 4.422 3.140 0.169 - 1TET C12 14 4.330 3.107 0.273 - 1TET C13 15 4.034 2.966 0.070 - 1TET C14 16 4.028 2.839 0.005 - 1TET C15 17 3.901 2.787 -0.023 - 1TET C16 18 3.785 2.860 0.008 - 1TET C17 19 3.794 2.986 0.068 - 1TET C18 20 3.921 3.039 0.100 - 1TET C19 21 3.668 3.073 0.097 - 1TET N1 22 3.651 3.170 -0.009 - 1TET C20 23 3.667 3.149 0.234 - 1TET C21 24 4.095 3.117 0.445 - 1TET C22 25 3.996 3.101 0.544 - 1TET H1 26 3.923 2.770 0.478 - 1TET H2 27 4.076 2.818 0.298 - 1TET H3 28 4.236 3.006 -0.092 - 1TET H4 29 4.543 3.314 -0.012 - 1TET H5 30 4.619 3.251 -0.156 - 1TET H6 31 4.659 3.173 -0.010 - 1TET H7 32 4.518 3.184 0.196 - 1TET H8 33 4.348 3.121 0.379 - 1TET H9 34 4.120 2.790 -0.022 - 1TET H10 35 3.891 2.685 -0.057 - 1TET H11 36 3.686 2.820 -0.013 - 1TET H12 37 3.922 3.129 0.160 - 1TET H13 38 3.580 3.008 0.103 - 1TET H14 39 3.706 3.255 -0.007 - 1TET H15 40 3.578 3.211 0.244 - 1TET H16 41 3.750 3.218 0.234 - 1TET H17 42 3.672 3.071 0.311 - 1TET H18 43 4.154 3.207 0.433 - 1TET H19 44 3.986 3.177 0.622 - 2TET C23 45 3.595 3.136 -0.134 - 2TET O3 46 3.553 3.020 -0.155 - 2TET C24 47 3.586 3.234 -0.249 - 2TET C25 48 3.681 3.339 -0.255 - 2TET C26 49 3.681 3.433 -0.364 - 2TET C27 50 3.591 3.412 -0.469 - 2TET C28 51 3.579 3.504 -0.590 - 2TET C29 52 3.692 3.545 -0.669 - 2TET C30 53 3.673 3.635 -0.772 - 2TET C31 54 3.548 3.681 -0.811 - 2TET O4 55 3.514 3.751 -0.923 - 2TET C32 56 3.611 3.752 -1.030 - 2TET C33 57 3.438 3.637 -0.733 - 2TET C34 58 3.454 3.551 -0.623 - 2TET C35 59 3.830 3.506 -0.635 - 2TET C36 60 3.862 3.366 -0.622 - 2TET C37 61 3.993 3.330 -0.599 - 2TET C38 62 4.097 3.431 -0.597 - 2TET C39 63 4.068 3.565 -0.614 - 2TET C40 64 3.932 3.603 -0.632 - 2TET C41 65 4.178 3.668 -0.612 - 2TET N2 66 4.190 3.730 -0.478 - 2TET C42 67 4.169 3.778 -0.727 - 2TET C43 68 3.494 3.309 -0.459 - 2TET C44 69 3.488 3.224 -0.348 - 2TET H20 70 3.753 3.358 -0.175 - 2TET H21 71 3.757 3.511 -0.360 - 2TET H22 72 3.760 3.660 -0.833 - 2TET H23 73 3.694 3.818 -1.007 - 2TET H24 74 3.569 3.790 -1.124 - 2TET H25 75 3.644 3.650 -1.050 - 2TET H26 76 3.336 3.664 -0.756 - 2TET H27 77 3.367 3.522 -0.564 - 2TET H28 78 3.787 3.288 -0.621 - 2TET H29 79 4.015 3.224 -0.587 - 2TET H30 80 4.200 3.400 -0.579 - 2TET H31 81 3.913 3.709 -0.646 - 2TET H32 82 4.270 3.611 -0.624 - 2TET H33 83 4.114 3.711 -0.414 - 2TET H34 84 4.155 3.724 -0.821 - 2TET H35 85 4.262 3.837 -0.725 - 2TET H36 86 4.084 3.844 -0.707 - 2TET H37 87 3.415 3.306 -0.535 - 2TET H38 88 3.408 3.151 -0.341 - 3TET C45 89 4.305 3.790 -0.424 - 3TET O5 90 4.397 3.805 -0.502 - 3TET C46 91 4.317 3.825 -0.281 - 3TET C47 92 4.212 3.794 -0.189 - 3TET C48 93 4.226 3.838 -0.055 - 3TET C49 94 4.346 3.899 -0.002 - 3TET C50 95 4.358 3.945 0.138 - 3TET C51 96 4.319 3.858 0.243 - 3TET C52 97 4.332 3.908 0.377 - 3TET C53 98 4.386 4.033 0.407 - 3TET O6 99 4.388 4.063 0.542 - 3TET C54 100 4.438 4.193 0.573 - 3TET C55 101 4.428 4.114 0.304 - 3TET C56 102 4.409 4.071 0.171 - 3TET C57 103 4.279 3.723 0.227 - 3TET C58 104 4.368 3.628 0.173 - 3TET C59 105 4.330 3.494 0.164 - 3TET C60 106 4.198 3.458 0.199 - 3TET C61 107 4.106 3.558 0.238 - 3TET C62 108 4.149 3.688 0.250 - 3TET C63 109 3.957 3.523 0.265 - 3TET N3 110 3.871 3.606 0.180 - 3TET C64 111 3.914 3.530 0.411 - 3TET C65 112 4.442 3.927 -0.096 - 3TET C66 113 4.428 3.898 -0.237 - 3TET H39 114 4.120 3.747 -0.224 - 3TET H40 115 4.141 3.823 0.011 - 3TET H41 116 4.309 3.845 0.462 - 3TET H42 117 4.373 4.272 0.533 - 3TET H43 118 4.542 4.205 0.539 - 3TET H44 119 4.439 4.210 0.682 - 3TET H45 120 4.472 4.210 0.329 - 3TET H46 121 4.445 4.133 0.091 - 3TET H47 122 4.470 3.663 0.151 - 3TET H48 123 4.399 3.417 0.130 - 3TET H49 124 4.164 3.355 0.193 - 3TET H50 125 4.072 3.762 0.270 - 3TET H51 126 3.936 3.421 0.230 - 3TET H52 127 3.870 3.707 0.193 - 3TET H53 128 3.918 3.430 0.456 - 3TET H54 129 3.810 3.562 0.422 - 3TET H55 130 3.967 3.609 0.464 - 3TET H56 131 4.533 3.981 -0.071 - 3TET H57 132 4.507 3.926 -0.305 - 4TET C67 133 3.787 3.559 0.081 - 4TET O7 134 3.792 3.435 0.056 - 4TET C68 135 3.713 3.651 -0.011 - 4TET C69 136 3.752 3.786 -0.027 - 4TET C70 137 3.690 3.878 -0.109 - 4TET C71 138 3.572 3.841 -0.176 - 4TET C72 139 3.496 3.932 -0.263 - 4TET C73 140 3.475 4.070 -0.233 - 4TET C74 141 3.388 4.141 -0.313 - 4TET C75 142 3.323 4.082 -0.420 - 4TET O8 143 3.237 4.157 -0.502 - 4TET C76 144 3.111 4.092 -0.535 - 4TET C77 145 3.349 3.953 -0.451 - 4TET C78 146 3.431 3.874 -0.377 - 4TET C79 147 3.523 4.134 -0.112 - 4TET C80 148 3.603 4.251 -0.120 - 4TET C81 149 3.659 4.304 -0.007 - 4TET C82 150 3.627 4.256 0.120 - 4TET C83 151 3.548 4.143 0.128 - 4TET C84 152 3.503 4.083 0.012 - 4TET C85 153 3.538 4.081 0.267 - 4TET N4 154 3.629 3.970 0.283 - 4TET C86 155 3.394 4.039 0.296 - 4TET C87 156 3.534 3.704 -0.164 - 4TET C88 157 3.602 3.610 -0.083 - 4TET H58 158 3.845 3.814 0.022 - 4TET H59 159 3.746 3.970 -0.121 - 4TET H60 160 3.380 4.247 -0.290 - 4TET H61 161 3.056 4.060 -0.446 - 4TET H62 162 3.123 4.009 -0.607 - 4TET H63 163 3.054 4.169 -0.587 - 4TET H64 164 3.307 3.912 -0.543 - 4TET H65 165 3.445 3.769 -0.403 - 4TET H66 166 3.625 4.293 -0.218 - 4TET H67 167 3.725 4.388 -0.027 - 4TET H68 168 3.667 4.299 0.211 - 4TET H69 169 3.441 3.996 0.025 - 4TET H70 170 3.559 4.167 0.331 - 4TET H71 171 3.591 3.878 0.301 - 4TET H72 172 3.325 4.125 0.297 - 4TET H73 173 3.392 3.991 0.393 - 4TET H74 174 3.357 3.967 0.224 - 4TET H75 175 3.450 3.659 -0.216 - 4TET H76 176 3.561 3.510 -0.079 - 5CAP C89 177 3.820 3.011 0.921 - 5CAP O9 178 3.878 3.043 0.791 - 5CAP H77 179 3.712 3.002 0.904 - 5CAP H78 180 3.836 3.093 0.991 - 5CAP H79 181 3.857 2.919 0.967 - 6CAP C90 182 4.010 4.070 0.473 - 6CAP C91 183 3.954 4.129 0.350 - 6CAP C92 184 4.037 4.092 0.222 - 6CAP C93 185 3.964 4.281 0.361 - 6CAP O10 186 3.813 4.102 0.349 - 6CAP C94 187 3.761 3.982 0.314 - 6CAP O11 188 3.819 3.875 0.317 - 6CAP H80 189 4.115 4.093 0.491 - 6CAP H81 190 4.007 3.963 0.451 - 6CAP H82 191 3.945 4.100 0.558 - 6CAP H83 192 4.029 3.984 0.211 - 6CAP H84 193 4.142 4.121 0.235 - 6CAP H85 194 4.002 4.147 0.134 - 6CAP H86 195 4.066 4.320 0.360 - 6CAP H87 196 3.917 4.326 0.273 - 6CAP H88 197 3.916 4.313 0.454 - 4.33182 4.33182 4.33182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174800.0 - 197 - 1TET C1 1 3.769 2.896 0.677 - 1TET O1 2 3.661 2.839 0.701 - 1TET C2 3 3.862 2.839 0.575 - 1TET C3 4 3.821 2.733 0.496 - 1TET C4 5 3.896 2.689 0.387 - 1TET C5 6 4.025 2.745 0.363 - 1TET C6 7 4.108 2.694 0.255 - 1TET C7 8 4.164 2.785 0.159 - 1TET C8 9 4.244 2.731 0.056 - 1TET C9 10 4.273 2.591 0.047 - 1TET O2 11 4.366 2.550 -0.051 - 1TET C10 12 4.450 2.430 -0.022 - 1TET C11 13 4.212 2.506 0.135 - 1TET C12 14 4.126 2.555 0.236 - 1TET C13 15 4.116 2.929 0.142 - 1TET C14 16 4.207 3.025 0.107 - 1TET C15 17 4.169 3.159 0.067 - 1TET C16 18 4.036 3.188 0.076 - 1TET C17 19 3.941 3.094 0.110 - 1TET C18 20 3.980 2.960 0.136 - 1TET C19 21 3.795 3.136 0.122 - 1TET N1 22 3.759 3.220 0.010 - 1TET C20 23 3.782 3.211 0.256 - 1TET C21 24 4.072 2.851 0.440 - 1TET C22 25 3.987 2.898 0.541 - 1TET H1 26 3.721 2.689 0.501 - 1TET H2 27 3.864 2.608 0.323 - 1TET H3 28 4.283 2.790 -0.025 - 1TET H4 29 4.451 2.414 0.086 - 1TET H5 30 4.550 2.436 -0.064 - 1TET H6 31 4.397 2.343 -0.062 - 1TET H7 32 4.233 2.399 0.127 - 1TET H8 33 4.085 2.494 0.314 - 1TET H9 34 4.309 2.990 0.107 - 1TET H10 35 4.246 3.228 0.035 - 1TET H11 36 3.996 3.287 0.058 - 1TET H12 37 3.910 2.879 0.157 - 1TET H13 38 3.736 3.045 0.121 - 1TET H14 39 3.792 3.316 0.013 - 1TET H15 40 3.769 3.145 0.343 - 1TET H16 41 3.701 3.284 0.248 - 1TET H17 42 3.873 3.267 0.276 - 1TET H18 43 4.167 2.897 0.414 - 1TET H19 44 4.017 2.979 0.609 - 2TET C23 45 3.678 3.178 -0.101 - 2TET O3 46 3.639 3.063 -0.091 - 2TET C24 47 3.668 3.256 -0.228 - 2TET C25 48 3.717 3.390 -0.238 - 2TET C26 49 3.697 3.469 -0.347 - 2TET C27 50 3.637 3.416 -0.454 - 2TET C28 51 3.602 3.497 -0.571 - 2TET C29 52 3.698 3.554 -0.655 - 2TET C30 53 3.651 3.635 -0.760 - 2TET C31 54 3.516 3.658 -0.783 - 2TET O4 55 3.467 3.727 -0.889 - 2TET C32 56 3.559 3.767 -0.991 - 2TET C33 57 3.422 3.600 -0.699 - 2TET C34 58 3.469 3.523 -0.593 - 2TET C35 59 3.845 3.545 -0.643 - 2TET C36 60 3.912 3.425 -0.602 - 2TET C37 61 4.051 3.423 -0.585 - 2TET C38 62 4.123 3.538 -0.601 - 2TET C39 63 4.068 3.660 -0.633 - 2TET C40 64 3.931 3.664 -0.650 - 2TET C41 65 4.164 3.776 -0.653 - 2TET N2 66 4.182 3.849 -0.525 - 2TET C42 67 4.112 3.860 -0.766 - 2TET C43 68 3.585 3.286 -0.451 - 2TET C44 69 3.610 3.204 -0.341 - 2TET H20 70 3.774 3.429 -0.154 - 2TET H21 71 3.726 3.573 -0.355 - 2TET H22 72 3.725 3.687 -0.821 - 2TET H23 73 3.509 3.819 -1.072 - 2TET H24 74 3.611 3.682 -1.037 - 2TET H25 75 3.635 3.836 -0.951 - 2TET H26 76 3.316 3.611 -0.723 - 2TET H27 77 3.395 3.477 -0.529 - 2TET H28 78 3.857 3.333 -0.583 - 2TET H29 79 4.109 3.334 -0.562 - 2TET H30 80 4.231 3.533 -0.587 - 2TET H31 81 3.878 3.758 -0.664 - 2TET H32 82 4.260 3.732 -0.680 - 2TET H33 83 4.120 3.826 -0.448 - 2TET H34 84 4.073 3.794 -0.845 - 2TET H35 85 4.194 3.921 -0.804 - 2TET H36 86 4.026 3.922 -0.738 - 2TET H37 87 3.540 3.244 -0.540 - 2TET H38 88 3.571 3.102 -0.338 - 3TET C45 89 4.284 3.937 -0.496 - 3TET O5 90 4.378 3.946 -0.577 - 3TET C46 91 4.297 3.990 -0.360 - 3TET C47 92 4.192 3.974 -0.263 - 3TET C48 93 4.202 4.003 -0.133 - 3TET C49 94 4.323 4.061 -0.090 - 3TET C50 95 4.334 4.107 0.046 - 3TET C51 96 4.316 4.027 0.164 - 3TET C52 97 4.303 4.096 0.288 - 3TET C53 98 4.317 4.234 0.299 - 3TET O6 99 4.317 4.284 0.425 - 3TET C54 100 4.433 4.369 0.441 - 3TET C55 101 4.354 4.304 0.182 - 3TET C56 102 4.353 4.246 0.063 - 3TET C57 103 4.302 3.878 0.158 - 3TET C58 104 4.396 3.803 0.089 - 3TET C59 105 4.394 3.668 0.096 - 3TET C60 106 4.284 3.600 0.152 - 3TET C61 107 4.180 3.677 0.211 - 3TET C62 108 4.198 3.813 0.223 - 3TET C63 109 4.052 3.614 0.254 - 3TET N3 110 3.938 3.675 0.196 - 3TET C64 111 4.035 3.613 0.406 - 3TET C65 112 4.427 4.088 -0.181 - 3TET C66 113 4.412 4.051 -0.313 - 3TET H39 114 4.092 3.946 -0.295 - 3TET H40 115 4.121 3.987 -0.064 - 3TET H41 116 4.280 4.038 0.377 - 3TET H42 117 4.453 4.378 0.548 - 3TET H43 118 4.417 4.468 0.398 - 3TET H44 119 4.523 4.319 0.404 - 3TET H45 120 4.373 4.410 0.182 - 3TET H46 121 4.380 4.297 -0.028 - 3TET H47 122 4.479 3.854 0.041 - 3TET H48 123 4.478 3.614 0.051 - 3TET H49 124 4.275 3.493 0.164 - 3TET H50 125 4.118 3.867 0.273 - 3TET H51 126 4.056 3.507 0.231 - 3TET H52 127 3.920 3.773 0.217 - 3TET H53 128 3.952 3.552 0.444 - 3TET H54 129 4.020 3.711 0.451 - 3TET H55 130 4.125 3.565 0.446 - 3TET H56 131 4.518 4.132 -0.140 - 3TET H57 132 4.501 4.044 -0.374 - 4TET C67 133 3.864 3.619 0.099 - 4TET O7 134 3.881 3.499 0.080 - 4TET C68 135 3.767 3.700 0.021 - 4TET C69 136 3.650 3.637 -0.019 - 4TET C70 137 3.557 3.713 -0.103 - 4TET C71 138 3.593 3.840 -0.148 - 4TET C72 139 3.506 3.900 -0.247 - 4TET C73 140 3.445 4.031 -0.237 - 4TET C74 141 3.354 4.068 -0.336 - 4TET C75 142 3.314 3.991 -0.442 - 4TET O8 143 3.216 4.037 -0.526 - 4TET C76 144 3.211 3.982 -0.658 - 4TET C77 145 3.384 3.874 -0.458 - 4TET C78 146 3.477 3.827 -0.363 - 4TET C79 147 3.475 4.126 -0.128 - 4TET C80 148 3.490 4.261 -0.156 - 4TET C81 149 3.526 4.341 -0.049 - 4TET C82 150 3.541 4.293 0.079 - 4TET C83 151 3.511 4.160 0.114 - 4TET C84 152 3.484 4.073 0.002 - 4TET C85 153 3.531 4.107 0.254 - 4TET N4 154 3.637 4.012 0.255 - 4TET C86 155 3.403 4.039 0.300 - 4TET C87 156 3.712 3.901 -0.104 - 4TET C88 157 3.790 3.836 -0.008 - 4TET H58 158 3.633 3.535 0.012 - 4TET H59 159 3.470 3.660 -0.140 - 4TET H60 160 3.305 4.164 -0.319 - 4TET H61 161 3.309 3.991 -0.705 - 4TET H62 162 3.136 4.035 -0.717 - 4TET H63 163 3.179 3.878 -0.646 - 4TET H64 164 3.376 3.810 -0.545 - 4TET H65 165 3.524 3.732 -0.386 - 4TET H66 166 3.494 4.306 -0.255 - 4TET H67 167 3.545 4.447 -0.062 - 4TET H68 168 3.578 4.355 0.160 - 4TET H69 169 3.472 3.966 0.013 - 4TET H70 170 3.547 4.192 0.321 - 4TET H71 171 3.651 3.952 0.174 - 4TET H72 172 3.397 4.006 0.404 - 4TET H73 173 3.390 3.948 0.240 - 4TET H74 174 3.325 4.114 0.289 - 4TET H75 175 3.729 4.004 -0.134 - 4TET H76 176 3.881 3.891 0.017 - 5CAP C89 177 3.738 3.064 0.845 - 5CAP O9 178 3.808 3.013 0.734 - 5CAP H77 179 3.631 3.091 0.834 - 5CAP H78 180 3.794 3.147 0.887 - 5CAP H79 181 3.726 2.990 0.924 - 6CAP C90 182 3.848 4.197 0.632 - 6CAP C91 183 3.892 4.118 0.507 - 6CAP C92 184 3.939 3.985 0.571 - 6CAP C93 185 3.992 4.198 0.430 - 6CAP O10 186 3.766 4.109 0.434 - 6CAP C94 187 3.757 4.020 0.330 - 6CAP O11 188 3.840 3.936 0.298 - 6CAP H80 189 3.762 4.159 0.689 - 6CAP H81 190 3.812 4.296 0.607 - 6CAP H82 191 3.932 4.208 0.702 - 6CAP H83 192 3.862 3.911 0.595 - 6CAP H84 193 4.000 4.009 0.659 - 6CAP H85 194 4.010 3.934 0.505 - 6CAP H86 195 4.077 4.231 0.493 - 6CAP H87 196 4.035 4.138 0.350 - 6CAP H88 197 3.942 4.289 0.395 - 4.32794 4.32794 4.32794 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 175000.0 - 197 - 1TET C1 1 3.821 2.968 0.676 - 1TET O1 2 3.734 2.884 0.649 - 1TET C2 3 3.924 2.990 0.568 - 1TET C3 4 3.933 2.910 0.449 - 1TET C4 5 4.033 2.927 0.355 - 1TET C5 6 4.117 3.038 0.357 - 1TET C6 7 4.219 3.056 0.251 - 1TET C7 8 4.195 3.035 0.107 - 1TET C8 9 4.300 3.066 0.020 - 1TET C9 10 4.426 3.107 0.064 - 1TET O2 11 4.516 3.160 -0.026 - 1TET C10 12 4.649 3.164 0.017 - 1TET C11 13 4.448 3.109 0.202 - 1TET C12 14 4.344 3.095 0.293 - 1TET C13 15 4.067 3.000 0.045 - 1TET C14 16 4.061 2.891 -0.043 - 1TET C15 17 3.937 2.844 -0.096 - 1TET C16 18 3.819 2.900 -0.044 - 1TET C17 19 3.823 3.007 0.049 - 1TET C18 20 3.947 3.049 0.093 - 1TET C19 21 3.697 3.081 0.093 - 1TET N1 22 3.668 3.180 -0.004 - 1TET C20 23 3.703 3.145 0.232 - 1TET C21 24 4.106 3.125 0.472 - 1TET C22 25 4.011 3.100 0.571 - 1TET H1 26 3.860 2.830 0.441 - 1TET H2 27 4.040 2.858 0.272 - 1TET H3 28 4.274 3.070 -0.086 - 1TET H4 29 4.677 3.064 0.052 - 1TET H5 30 4.659 3.229 0.103 - 1TET H6 31 4.713 3.197 -0.066 - 1TET H7 32 4.541 3.139 0.248 - 1TET H8 33 4.366 3.101 0.399 - 1TET H9 34 4.155 2.837 -0.056 - 1TET H10 35 3.928 2.763 -0.167 - 1TET H11 36 3.726 2.858 -0.081 - 1TET H12 37 3.951 3.130 0.165 - 1TET H13 38 3.611 3.014 0.096 - 1TET H14 39 3.729 3.262 -0.001 - 1TET H15 40 3.720 3.075 0.314 - 1TET H16 41 3.607 3.191 0.259 - 1TET H17 42 3.783 3.220 0.239 - 1TET H18 43 4.168 3.214 0.475 - 1TET H19 44 4.017 3.171 0.653 - 2TET C23 45 3.596 3.156 -0.116 - 2TET O3 46 3.541 3.046 -0.127 - 2TET C24 47 3.581 3.251 -0.226 - 2TET C25 48 3.665 3.364 -0.248 - 2TET C26 49 3.646 3.458 -0.351 - 2TET C27 50 3.552 3.431 -0.449 - 2TET C28 51 3.541 3.525 -0.565 - 2TET C29 52 3.648 3.573 -0.643 - 2TET C30 53 3.618 3.668 -0.742 - 2TET C31 54 3.491 3.707 -0.771 - 2TET O4 55 3.456 3.808 -0.864 - 2TET C32 56 3.568 3.886 -0.914 - 2TET C33 57 3.385 3.652 -0.698 - 2TET C34 58 3.409 3.564 -0.592 - 2TET C35 59 3.790 3.528 -0.627 - 2TET C36 60 3.824 3.386 -0.620 - 2TET C37 61 3.954 3.343 -0.612 - 2TET C38 62 4.058 3.434 -0.618 - 2TET C39 63 4.036 3.569 -0.623 - 2TET C40 64 3.901 3.617 -0.624 - 2TET C41 65 4.158 3.657 -0.633 - 2TET N2 66 4.175 3.729 -0.504 - 2TET C42 67 4.138 3.766 -0.742 - 2TET C43 68 3.476 3.313 -0.436 - 2TET C44 69 3.486 3.230 -0.323 - 2TET H20 70 3.752 3.375 -0.183 - 2TET H21 71 3.714 3.543 -0.359 - 2TET H22 72 3.705 3.702 -0.798 - 2TET H23 73 3.527 3.962 -0.983 - 2TET H24 74 3.644 3.833 -0.972 - 2TET H25 75 3.607 3.944 -0.829 - 2TET H26 76 3.286 3.695 -0.713 - 2TET H27 77 3.319 3.535 -0.541 - 2TET H28 78 3.740 3.318 -0.607 - 2TET H29 79 3.979 3.237 -0.606 - 2TET H30 80 4.155 3.386 -0.611 - 2TET H31 81 3.890 3.723 -0.635 - 2TET H32 82 4.245 3.594 -0.651 - 2TET H33 83 4.099 3.722 -0.436 - 2TET H34 84 4.036 3.804 -0.736 - 2TET H35 85 4.158 3.717 -0.837 - 2TET H36 86 4.214 3.845 -0.742 - 2TET H37 87 3.406 3.290 -0.515 - 2TET H38 88 3.414 3.150 -0.316 - 3TET C45 89 4.291 3.775 -0.450 - 3TET O5 90 4.390 3.770 -0.515 - 3TET C46 91 4.301 3.822 -0.309 - 3TET C47 92 4.195 3.827 -0.219 - 3TET C48 93 4.208 3.879 -0.092 - 3TET C49 94 4.331 3.922 -0.047 - 3TET C50 95 4.349 3.963 0.095 - 3TET C51 96 4.315 3.869 0.203 - 3TET C52 97 4.328 3.909 0.336 - 3TET C53 98 4.357 4.040 0.367 - 3TET O6 99 4.368 4.074 0.496 - 3TET C54 100 4.369 4.205 0.539 - 3TET C55 101 4.381 4.131 0.263 - 3TET C56 102 4.379 4.097 0.128 - 3TET C57 103 4.276 3.726 0.176 - 3TET C58 104 4.350 3.641 0.093 - 3TET C59 105 4.322 3.503 0.086 - 3TET C60 106 4.209 3.456 0.156 - 3TET C61 107 4.122 3.538 0.229 - 3TET C62 108 4.165 3.674 0.247 - 3TET C63 109 3.992 3.480 0.281 - 3TET N3 110 3.880 3.554 0.222 - 3TET C64 111 3.987 3.492 0.430 - 3TET C65 112 4.438 3.926 -0.137 - 3TET C66 113 4.423 3.877 -0.266 - 3TET H39 114 4.102 3.790 -0.258 - 3TET H40 115 4.116 3.885 -0.034 - 3TET H41 116 4.310 3.834 0.412 - 3TET H42 117 4.374 4.211 0.648 - 3TET H43 118 4.284 4.262 0.501 - 3TET H44 119 4.458 4.256 0.501 - 3TET H45 120 4.411 4.233 0.285 - 3TET H46 121 4.396 4.180 0.060 - 3TET H47 122 4.445 3.671 0.048 - 3TET H48 123 4.372 3.432 0.020 - 3TET H49 124 4.174 3.353 0.145 - 3TET H50 125 4.103 3.738 0.310 - 3TET H51 126 3.986 3.372 0.262 - 3TET H52 127 3.876 3.648 0.261 - 3TET H53 128 3.984 3.597 0.462 - 3TET H54 129 4.067 3.435 0.478 - 3TET H55 130 3.896 3.447 0.469 - 3TET H56 131 4.533 3.972 -0.111 - 3TET H57 132 4.506 3.882 -0.336 - 4TET C67 133 3.819 3.521 0.108 - 4TET O7 134 3.835 3.409 0.057 - 4TET C68 135 3.742 3.620 0.035 - 4TET C69 136 3.794 3.751 0.013 - 4TET C70 137 3.732 3.844 -0.069 - 4TET C71 138 3.614 3.817 -0.130 - 4TET C72 139 3.547 3.909 -0.229 - 4TET C73 140 3.532 4.048 -0.214 - 4TET C74 141 3.462 4.117 -0.314 - 4TET C75 142 3.412 4.057 -0.426 - 4TET O8 143 3.362 4.146 -0.528 - 4TET C76 144 3.345 4.091 -0.663 - 4TET C77 145 3.428 3.920 -0.448 - 4TET C78 146 3.498 3.852 -0.351 - 4TET C79 147 3.571 4.126 -0.093 - 4TET C80 148 3.628 4.251 -0.094 - 4TET C81 149 3.647 4.327 0.025 - 4TET C82 150 3.609 4.277 0.151 - 4TET C83 151 3.543 4.152 0.157 - 4TET C84 152 3.522 4.082 0.036 - 4TET C85 153 3.497 4.087 0.285 - 4TET N4 154 3.563 3.959 0.300 - 4TET C86 155 3.349 4.074 0.288 - 4TET C87 156 3.558 3.685 -0.118 - 4TET C88 157 3.619 3.586 -0.033 - 4TET H58 158 3.887 3.778 0.064 - 4TET H59 159 3.773 3.944 -0.068 - 4TET H60 160 3.443 4.222 -0.297 - 4TET H61 161 3.285 4.000 -0.661 - 4TET H62 162 3.443 4.071 -0.710 - 4TET H63 163 3.283 4.167 -0.711 - 4TET H64 164 3.411 3.859 -0.536 - 4TET H65 165 3.522 3.749 -0.378 - 4TET H66 166 3.648 4.297 -0.190 - 4TET H67 167 3.682 4.431 0.027 - 4TET H68 168 3.621 4.335 0.241 - 4TET H69 169 3.469 3.987 0.039 - 4TET H70 170 3.538 4.148 0.366 - 4TET H71 171 3.530 3.875 0.253 - 4TET H72 172 3.316 4.012 0.374 - 4TET H73 173 3.312 4.022 0.199 - 4TET H74 174 3.306 4.174 0.304 - 4TET H75 175 3.467 3.661 -0.171 - 4TET H76 176 3.577 3.487 -0.020 - 5CAP C89 177 3.722 3.029 0.884 - 5CAP O9 178 3.817 3.055 0.783 - 5CAP H77 179 3.745 3.088 0.973 - 5CAP H78 180 3.710 2.923 0.907 - 5CAP H79 181 3.621 3.055 0.849 - 6CAP C90 182 3.978 3.954 0.463 - 6CAP C91 183 3.920 4.061 0.364 - 6CAP C92 184 3.971 4.032 0.224 - 6CAP C93 185 3.971 4.205 0.404 - 6CAP O10 186 3.771 4.065 0.371 - 6CAP C94 187 3.697 3.959 0.323 - 6CAP O11 188 3.735 3.847 0.309 - 6CAP H80 189 3.960 3.853 0.428 - 6CAP H81 190 3.938 3.982 0.561 - 6CAP H82 191 4.085 3.978 0.469 - 6CAP H83 192 4.071 4.071 0.201 - 6CAP H84 193 3.908 4.075 0.146 - 6CAP H85 194 3.978 3.924 0.206 - 6CAP H86 195 3.942 4.218 0.508 - 6CAP H87 196 4.079 4.212 0.395 - 6CAP H88 197 3.919 4.279 0.341 - 4.32204 4.32204 4.32204 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 175200.0 - 197 - 1TET C1 1 4.365 2.979 0.729 - 1TET O1 2 4.473 2.953 0.781 - 1TET C2 3 4.313 2.894 0.621 - 1TET C3 4 4.401 2.808 0.545 - 1TET C4 5 4.349 2.731 0.441 - 1TET C5 6 4.215 2.742 0.396 - 1TET C6 7 4.164 2.663 0.283 - 1TET C7 8 4.087 2.709 0.175 - 1TET C8 9 4.048 2.619 0.070 - 1TET C9 10 4.082 2.481 0.070 - 1TET O2 11 4.042 2.403 -0.033 - 1TET C10 12 4.115 2.426 -0.156 - 1TET C11 13 4.163 2.441 0.176 - 1TET C12 14 4.198 2.527 0.284 - 1TET C13 15 4.052 2.859 0.158 - 1TET C14 16 4.152 2.953 0.175 - 1TET C15 17 4.122 3.091 0.162 - 1TET C16 18 3.992 3.134 0.131 - 1TET C17 19 3.889 3.042 0.123 - 1TET C18 20 3.919 2.904 0.134 - 1TET C19 21 3.743 3.088 0.095 - 1TET N1 22 3.742 3.175 -0.027 - 1TET C20 23 3.690 3.177 0.211 - 1TET C21 24 4.132 2.825 0.468 - 1TET C22 25 4.178 2.901 0.580 - 1TET H1 26 4.507 2.805 0.565 - 1TET H2 27 4.409 2.656 0.391 - 1TET H3 28 3.990 2.649 -0.016 - 1TET H4 29 4.096 2.345 -0.228 - 1TET H5 30 4.223 2.426 -0.135 - 1TET H6 31 4.079 2.518 -0.202 - 1TET H7 32 4.182 2.334 0.181 - 1TET H8 33 4.255 2.485 0.366 - 1TET H9 34 4.257 2.927 0.185 - 1TET H10 35 4.206 3.157 0.170 - 1TET H11 36 3.985 3.242 0.124 - 1TET H12 37 3.835 2.838 0.120 - 1TET H13 38 3.679 3.000 0.087 - 1TET H14 39 3.777 3.270 -0.012 - 1TET H15 40 3.646 3.111 0.286 - 1TET H16 41 3.614 3.248 0.180 - 1TET H17 42 3.767 3.231 0.269 - 1TET H18 43 4.027 2.830 0.438 - 1TET H19 44 4.109 2.959 0.641 - 2TET C23 45 3.671 3.144 -0.138 - 2TET O3 46 3.611 3.040 -0.150 - 2TET C24 47 3.654 3.245 -0.259 - 2TET C25 48 3.720 3.373 -0.263 - 2TET C26 49 3.700 3.470 -0.362 - 2TET C27 50 3.627 3.439 -0.477 - 2TET C28 51 3.611 3.535 -0.588 - 2TET C29 52 3.720 3.616 -0.636 - 2TET C30 53 3.690 3.709 -0.733 - 2TET C31 54 3.564 3.728 -0.786 - 2TET O4 55 3.557 3.828 -0.881 - 2TET C32 56 3.440 3.824 -0.975 - 2TET C33 57 3.456 3.640 -0.744 - 2TET C34 58 3.485 3.553 -0.643 - 2TET C35 59 3.860 3.580 -0.607 - 2TET C36 60 3.903 3.448 -0.605 - 2TET C37 61 4.037 3.417 -0.588 - 2TET C38 62 4.128 3.522 -0.581 - 2TET C39 63 4.091 3.654 -0.590 - 2TET C40 64 3.958 3.685 -0.605 - 2TET C41 65 4.196 3.757 -0.578 - 2TET N2 66 4.192 3.795 -0.438 - 2TET C42 67 4.174 3.884 -0.663 - 2TET C43 68 3.567 3.311 -0.478 - 2TET C44 69 3.572 3.219 -0.373 - 2TET H20 70 3.779 3.399 -0.175 - 2TET H21 71 3.750 3.565 -0.347 - 2TET H22 72 3.773 3.763 -0.776 - 2TET H23 73 3.420 3.725 -1.016 - 2TET H24 74 3.453 3.897 -1.057 - 2TET H25 75 3.351 3.867 -0.927 - 2TET H26 76 3.355 3.651 -0.783 - 2TET H27 77 3.408 3.489 -0.600 - 2TET H28 78 3.829 3.368 -0.614 - 2TET H29 79 4.065 3.311 -0.592 - 2TET H30 80 4.229 3.482 -0.574 - 2TET H31 81 3.926 3.790 -0.609 - 2TET H32 82 4.292 3.709 -0.602 - 2TET H33 83 4.102 3.799 -0.391 - 2TET H34 84 4.128 3.859 -0.758 - 2TET H35 85 4.272 3.932 -0.676 - 2TET H36 86 4.109 3.951 -0.606 - 2TET H37 87 3.509 3.273 -0.562 - 2TET H38 88 3.517 3.126 -0.380 - 3TET C45 89 4.297 3.864 -0.379 - 3TET O5 90 4.404 3.860 -0.439 - 3TET C46 91 4.288 3.921 -0.241 - 3TET C47 92 4.172 3.910 -0.159 - 3TET C48 93 4.173 3.968 -0.032 - 3TET C49 94 4.292 4.022 0.023 - 3TET C50 95 4.289 4.062 0.165 - 3TET C51 96 4.263 3.974 0.269 - 3TET C52 97 4.273 4.017 0.402 - 3TET C53 98 4.320 4.145 0.427 - 3TET O6 99 4.340 4.189 0.554 - 3TET C54 100 4.376 4.095 0.659 - 3TET C55 101 4.351 4.237 0.323 - 3TET C56 102 4.325 4.192 0.191 - 3TET C57 103 4.224 3.837 0.249 - 3TET C58 104 4.323 3.740 0.218 - 3TET C59 105 4.295 3.605 0.205 - 3TET C60 106 4.163 3.562 0.229 - 3TET C61 107 4.062 3.662 0.258 - 3TET C62 108 4.094 3.796 0.273 - 3TET C63 109 3.922 3.621 0.273 - 3TET N3 110 3.830 3.677 0.176 - 3TET C64 111 3.855 3.656 0.408 - 3TET C65 112 4.402 4.033 -0.057 - 3TET C66 113 4.402 3.975 -0.185 - 3TET H39 114 4.084 3.861 -0.196 - 3TET H40 115 4.082 3.963 0.026 - 3TET H41 116 4.240 3.950 0.480 - 3TET H42 117 4.283 4.063 0.708 - 3TET H43 118 4.439 4.146 0.731 - 3TET H44 119 4.431 4.011 0.616 - 3TET H45 120 4.374 4.341 0.345 - 3TET H46 121 4.355 4.256 0.110 - 3TET H47 122 4.425 3.774 0.200 - 3TET H48 123 4.378 3.538 0.186 - 3TET H49 124 4.147 3.455 0.220 - 3TET H50 125 4.019 3.869 0.301 - 3TET H51 126 3.918 3.512 0.269 - 3TET H52 127 3.804 3.776 0.175 - 3TET H53 128 3.827 3.761 0.397 - 3TET H54 129 3.921 3.643 0.496 - 3TET H55 130 3.766 3.595 0.420 - 3TET H56 131 4.483 4.088 -0.011 - 3TET H57 132 4.490 3.984 -0.249 - 4TET C67 133 3.768 3.618 0.065 - 4TET O7 134 3.769 3.495 0.047 - 4TET C68 135 3.706 3.702 -0.036 - 4TET C69 136 3.596 3.654 -0.107 - 4TET C70 137 3.540 3.730 -0.203 - 4TET C71 138 3.584 3.863 -0.230 - 4TET C72 139 3.511 3.945 -0.335 - 4TET C73 140 3.460 4.070 -0.312 - 4TET C74 141 3.387 4.131 -0.415 - 4TET C75 142 3.356 4.066 -0.531 - 4TET O8 143 3.262 4.126 -0.611 - 4TET C76 144 3.237 4.073 -0.739 - 4TET C77 145 3.418 3.943 -0.553 - 4TET C78 146 3.491 3.877 -0.455 - 4TET C79 147 3.487 4.152 -0.194 - 4TET C80 148 3.532 4.290 -0.201 - 4TET C81 149 3.558 4.368 -0.088 - 4TET C82 150 3.535 4.309 0.040 - 4TET C83 151 3.485 4.177 0.049 - 4TET C84 152 3.465 4.101 -0.065 - 4TET C85 153 3.466 4.113 0.187 - 4TET N4 154 3.578 4.021 0.195 - 4TET C86 155 3.327 4.042 0.202 - 4TET C87 156 3.698 3.909 -0.161 - 4TET C88 157 3.754 3.833 -0.056 - 4TET H58 158 3.559 3.553 -0.094 - 4TET H59 159 3.451 3.697 -0.257 - 4TET H60 160 3.343 4.230 -0.400 - 4TET H61 161 3.334 4.046 -0.782 - 4TET H62 162 3.187 4.150 -0.798 - 4TET H63 163 3.174 3.984 -0.734 - 4TET H64 164 3.405 3.890 -0.647 - 4TET H65 165 3.529 3.776 -0.468 - 4TET H66 166 3.553 4.337 -0.296 - 4TET H67 167 3.606 4.466 -0.099 - 4TET H68 168 3.557 4.363 0.131 - 4TET H69 169 3.419 4.003 -0.053 - 4TET H70 170 3.477 4.190 0.265 - 4TET H71 171 3.569 3.933 0.146 - 4TET H72 172 3.322 3.953 0.139 - 4TET H73 173 3.250 4.112 0.168 - 4TET H74 174 3.305 4.013 0.305 - 4TET H75 175 3.728 4.013 -0.178 - 4TET H76 176 3.839 3.874 -0.002 - 5CAP C89 177 4.325 3.167 0.870 - 5CAP O9 178 4.275 3.075 0.773 - 5CAP H77 179 4.247 3.242 0.892 - 5CAP H78 180 4.412 3.225 0.839 - 5CAP H79 181 4.342 3.123 0.969 - 6CAP C90 182 3.907 4.098 0.468 - 6CAP C91 183 3.852 4.203 0.368 - 6CAP C92 184 3.940 4.232 0.246 - 6CAP C93 185 3.839 4.335 0.448 - 6CAP O10 186 3.718 4.168 0.326 - 6CAP C94 187 3.697 4.052 0.255 - 6CAP O11 188 3.775 3.961 0.233 - 6CAP H80 189 3.942 4.007 0.421 - 6CAP H81 190 3.831 4.065 0.538 - 6CAP H82 191 3.999 4.139 0.514 - 6CAP H83 192 3.892 4.310 0.185 - 6CAP H84 193 3.958 4.144 0.183 - 6CAP H85 194 4.042 4.259 0.276 - 6CAP H86 195 3.796 4.309 0.545 - 6CAP H87 196 3.937 4.382 0.456 - 6CAP H88 197 3.774 4.409 0.400 - 4.32905 4.32905 4.32905 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 175400.0 - 197 - 1TET C1 1 3.761 2.763 0.695 - 1TET O1 2 3.664 2.688 0.699 - 1TET C2 3 3.843 2.743 0.575 - 1TET C3 4 3.819 2.634 0.487 - 1TET C4 5 3.901 2.612 0.379 - 1TET C5 6 4.002 2.701 0.349 - 1TET C6 7 4.101 2.682 0.236 - 1TET C7 8 4.149 2.783 0.148 - 1TET C8 9 4.236 2.738 0.046 - 1TET C9 10 4.268 2.600 0.031 - 1TET O2 11 4.357 2.554 -0.064 - 1TET C10 12 4.458 2.645 -0.124 - 1TET C11 13 4.214 2.504 0.116 - 1TET C12 14 4.130 2.544 0.216 - 1TET C13 15 4.107 2.924 0.154 - 1TET C14 16 4.203 3.022 0.148 - 1TET C15 17 4.175 3.157 0.153 - 1TET C16 18 4.043 3.201 0.170 - 1TET C17 19 3.937 3.106 0.165 - 1TET C18 20 3.973 2.964 0.166 - 1TET C19 21 3.796 3.151 0.165 - 1TET N1 22 3.781 3.232 0.044 - 1TET C20 23 3.761 3.230 0.296 - 1TET C21 24 4.028 2.805 0.442 - 1TET C22 25 3.951 2.826 0.552 - 1TET H1 26 3.753 2.554 0.516 - 1TET H2 27 3.888 2.521 0.320 - 1TET H3 28 4.273 2.801 -0.033 - 1TET H4 29 4.534 2.596 -0.186 - 1TET H5 30 4.508 2.701 -0.045 - 1TET H6 31 4.404 2.719 -0.183 - 1TET H7 32 4.241 2.398 0.112 - 1TET H8 33 4.086 2.468 0.280 - 1TET H9 34 4.309 2.999 0.136 - 1TET H10 35 4.259 3.225 0.154 - 1TET H11 36 4.020 3.307 0.173 - 1TET H12 37 3.891 2.892 0.157 - 1TET H13 38 3.742 3.056 0.169 - 1TET H14 39 3.824 3.323 0.055 - 1TET H15 40 3.787 3.173 0.385 - 1TET H16 41 3.654 3.249 0.301 - 1TET H17 42 3.814 3.325 0.291 - 1TET H18 43 4.110 2.872 0.420 - 1TET H19 44 3.971 2.914 0.613 - 2TET C23 45 3.685 3.199 -0.052 - 2TET O3 46 3.633 3.088 -0.037 - 2TET C24 47 3.671 3.272 -0.178 - 2TET C25 48 3.750 3.381 -0.214 - 2TET C26 49 3.725 3.458 -0.336 - 2TET C27 50 3.630 3.417 -0.431 - 2TET C28 51 3.617 3.489 -0.561 - 2TET C29 52 3.718 3.546 -0.641 - 2TET C30 53 3.689 3.628 -0.751 - 2TET C31 54 3.557 3.639 -0.792 - 2TET O4 55 3.534 3.705 -0.916 - 2TET C32 56 3.400 3.699 -0.973 - 2TET C33 57 3.452 3.592 -0.717 - 2TET C34 58 3.485 3.519 -0.599 - 2TET C35 59 3.866 3.525 -0.616 - 2TET C36 60 3.912 3.400 -0.577 - 2TET C37 61 4.050 3.378 -0.556 - 2TET C38 62 4.142 3.482 -0.580 - 2TET C39 63 4.097 3.602 -0.631 - 2TET C40 64 3.956 3.628 -0.640 - 2TET C41 65 4.195 3.715 -0.664 - 2TET N2 66 4.193 3.807 -0.546 - 2TET C42 67 4.165 3.787 -0.798 - 2TET C43 68 3.560 3.302 -0.392 - 2TET C44 69 3.574 3.234 -0.268 - 2TET H20 70 3.828 3.409 -0.144 - 2TET H21 71 3.772 3.552 -0.361 - 2TET H22 72 3.764 3.668 -0.818 - 2TET H23 73 3.339 3.777 -0.927 - 2TET H24 74 3.361 3.597 -0.968 - 2TET H25 75 3.391 3.726 -1.080 - 2TET H26 76 3.346 3.600 -0.738 - 2TET H27 77 3.408 3.483 -0.531 - 2TET H28 78 3.842 3.324 -0.547 - 2TET H29 79 4.083 3.282 -0.518 - 2TET H30 80 4.248 3.476 -0.563 - 2TET H31 81 3.917 3.727 -0.663 - 2TET H32 82 4.293 3.669 -0.672 - 2TET H33 83 4.114 3.795 -0.482 - 2TET H34 84 4.067 3.835 -0.795 - 2TET H35 85 4.155 3.717 -0.881 - 2TET H36 86 4.248 3.858 -0.804 - 2TET H37 87 3.485 3.252 -0.453 - 2TET H38 88 3.514 3.145 -0.246 - 3TET C45 89 4.293 3.897 -0.514 - 3TET O5 90 4.390 3.900 -0.591 - 3TET C46 91 4.289 3.973 -0.389 - 3TET C47 92 4.187 3.949 -0.293 - 3TET C48 93 4.186 4.016 -0.168 - 3TET C49 94 4.300 4.095 -0.136 - 3TET C50 95 4.319 4.150 -0.002 - 3TET C51 96 4.311 4.069 0.112 - 3TET C52 97 4.331 4.134 0.238 - 3TET C53 98 4.354 4.274 0.245 - 3TET O6 99 4.366 4.339 0.363 - 3TET C54 100 4.402 4.257 0.478 - 3TET C55 101 4.347 4.350 0.134 - 3TET C56 102 4.335 4.286 0.010 - 3TET C57 103 4.285 3.922 0.107 - 3TET C58 104 4.361 3.842 0.024 - 3TET C59 105 4.357 3.700 0.037 - 3TET C60 106 4.267 3.644 0.126 - 3TET C61 107 4.182 3.725 0.202 - 3TET C62 108 4.190 3.864 0.187 - 3TET C63 109 4.072 3.655 0.282 - 3TET N3 110 3.944 3.698 0.221 - 3TET C64 111 4.080 3.703 0.427 - 3TET C65 112 4.399 4.120 -0.226 - 3TET C66 113 4.398 4.059 -0.353 - 3TET H39 114 4.107 3.878 -0.305 - 3TET H40 115 4.103 4.001 -0.100 - 3TET H41 116 4.320 4.074 0.327 - 3TET H42 117 4.489 4.191 0.470 - 3TET H43 118 4.316 4.197 0.509 - 3TET H44 119 4.426 4.323 0.562 - 3TET H45 120 4.364 4.457 0.141 - 3TET H46 121 4.341 4.348 -0.079 - 3TET H47 122 4.427 3.882 -0.052 - 3TET H48 123 4.419 3.632 -0.020 - 3TET H49 124 4.262 3.536 0.124 - 3TET H50 125 4.115 3.927 0.231 - 3TET H51 126 4.080 3.546 0.280 - 3TET H52 127 3.911 3.788 0.254 - 3TET H53 128 4.173 3.673 0.476 - 3TET H54 129 3.998 3.652 0.480 - 3TET H55 130 4.053 3.809 0.433 - 3TET H56 131 4.488 4.174 -0.195 - 3TET H57 132 4.480 4.068 -0.423 - 4TET C67 133 3.871 3.633 0.120 - 4TET O7 134 3.887 3.511 0.088 - 4TET C68 135 3.785 3.713 0.030 - 4TET C69 136 3.667 3.656 -0.017 - 4TET C70 137 3.589 3.720 -0.112 - 4TET C71 138 3.629 3.853 -0.158 - 4TET C72 139 3.548 3.922 -0.258 - 4TET C73 140 3.499 4.055 -0.253 - 4TET C74 141 3.409 4.098 -0.350 - 4TET C75 142 3.361 4.015 -0.448 - 4TET O8 143 3.270 4.061 -0.532 - 4TET C76 144 3.315 4.049 -0.667 - 4TET C77 145 3.412 3.887 -0.455 - 4TET C78 146 3.501 3.844 -0.364 - 4TET C79 147 3.523 4.149 -0.141 - 4TET C80 148 3.534 4.288 -0.169 - 4TET C81 149 3.542 4.383 -0.073 - 4TET C82 150 3.535 4.340 0.062 - 4TET C83 151 3.523 4.201 0.090 - 4TET C84 152 3.515 4.108 -0.010 - 4TET C85 153 3.528 4.153 0.234 - 4TET N4 154 3.621 4.041 0.243 - 4TET C86 155 3.389 4.108 0.280 - 4TET C87 156 3.742 3.918 -0.105 - 4TET C88 157 3.817 3.843 -0.011 - 4TET H58 158 3.633 3.556 0.009 - 4TET H59 159 3.500 3.667 -0.147 - 4TET H60 160 3.380 4.202 -0.361 - 4TET H61 161 3.295 3.949 -0.706 - 4TET H62 162 3.422 4.071 -0.673 - 4TET H63 163 3.255 4.117 -0.729 - 4TET H64 164 3.391 3.820 -0.538 - 4TET H65 165 3.515 3.737 -0.371 - 4TET H66 166 3.540 4.311 -0.274 - 4TET H67 167 3.558 4.488 -0.097 - 4TET H68 168 3.554 4.418 0.135 - 4TET H69 169 3.497 4.006 0.020 - 4TET H70 170 3.565 4.233 0.299 - 4TET H71 171 3.632 3.991 0.155 - 4TET H72 172 3.387 4.120 0.389 - 4TET H73 173 3.365 4.005 0.253 - 4TET H74 174 3.317 4.179 0.239 - 4TET H75 175 3.771 4.018 -0.135 - 4TET H76 176 3.899 3.895 0.040 - 5CAP C89 177 3.740 2.843 0.919 - 5CAP O9 178 3.793 2.856 0.787 - 5CAP H77 179 3.773 2.752 0.970 - 5CAP H78 180 3.631 2.842 0.923 - 5CAP H79 181 3.775 2.929 0.976 - 6CAP C90 182 3.820 4.228 0.620 - 6CAP C91 183 3.848 4.114 0.521 - 6CAP C92 184 3.862 3.979 0.593 - 6CAP C93 185 3.982 4.144 0.449 - 6CAP O10 186 3.731 4.117 0.431 - 6CAP C94 187 3.717 4.029 0.332 - 6CAP O11 188 3.799 3.948 0.301 - 6CAP H80 189 3.892 4.228 0.701 - 6CAP H81 190 3.720 4.219 0.664 - 6CAP H82 191 3.820 4.329 0.578 - 6CAP H83 192 3.946 3.973 0.664 - 6CAP H84 193 3.869 3.899 0.519 - 6CAP H85 194 3.773 3.957 0.653 - 6CAP H86 195 4.062 4.174 0.517 - 6CAP H87 196 4.020 4.053 0.400 - 6CAP H88 197 3.971 4.226 0.377 - 4.31740 4.31740 4.31740 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 175800.0 - 197 - 1TET C1 1 4.562 2.647 0.350 - 1TET O1 2 4.645 2.561 0.313 - 1TET C2 3 4.421 2.628 0.325 - 1TET C3 4 4.380 2.525 0.236 - 1TET C4 5 4.251 2.513 0.190 - 1TET C5 6 4.150 2.601 0.241 - 1TET C6 7 4.014 2.587 0.189 - 1TET C7 8 3.931 2.696 0.148 - 1TET C8 9 3.803 2.677 0.102 - 1TET C9 10 3.748 2.547 0.105 - 1TET O2 11 3.618 2.517 0.084 - 1TET C10 12 3.524 2.616 0.042 - 1TET C11 13 3.831 2.442 0.148 - 1TET C12 14 3.963 2.457 0.188 - 1TET C13 15 3.976 2.836 0.140 - 1TET C14 16 4.098 2.869 0.079 - 1TET C15 17 4.141 2.999 0.079 - 1TET C16 18 4.059 3.101 0.129 - 1TET C17 19 3.931 3.074 0.189 - 1TET C18 20 3.895 2.942 0.201 - 1TET C19 21 3.833 3.177 0.235 - 1TET N1 22 3.787 3.252 0.120 - 1TET C20 23 3.890 3.277 0.330 - 1TET C21 24 4.191 2.701 0.330 - 1TET C22 25 4.325 2.714 0.367 - 1TET H1 26 4.448 2.451 0.195 - 1TET H2 27 4.229 2.439 0.114 - 1TET H3 28 3.745 2.764 0.073 - 1TET H4 29 3.426 2.570 0.029 - 1TET H5 30 3.552 2.670 -0.049 - 1TET H6 31 3.518 2.693 0.119 - 1TET H7 32 3.792 2.342 0.162 - 1TET H8 33 4.031 2.381 0.226 - 1TET H9 34 4.160 2.796 0.028 - 1TET H10 35 4.229 3.028 0.024 - 1TET H11 36 4.085 3.206 0.128 - 1TET H12 37 3.808 2.911 0.259 - 1TET H13 38 3.746 3.125 0.277 - 1TET H14 39 3.815 3.350 0.112 - 1TET H15 40 3.918 3.232 0.426 - 1TET H16 41 3.805 3.343 0.353 - 1TET H17 42 3.980 3.324 0.287 - 1TET H18 43 4.127 2.782 0.360 - 1TET H19 44 4.352 2.795 0.435 - 2TET C23 45 3.708 3.200 0.022 - 2TET O3 46 3.658 3.094 0.048 - 2TET C24 47 3.687 3.268 -0.108 - 2TET C25 48 3.767 3.380 -0.137 - 2TET C26 49 3.754 3.446 -0.260 - 2TET C27 50 3.656 3.405 -0.360 - 2TET C28 51 3.636 3.472 -0.489 - 2TET C29 52 3.741 3.520 -0.571 - 2TET C30 53 3.708 3.591 -0.686 - 2TET C31 54 3.579 3.614 -0.725 - 2TET O4 55 3.550 3.693 -0.837 - 2TET C32 56 3.641 3.708 -0.944 - 2TET C33 57 3.483 3.565 -0.650 - 2TET C34 58 3.505 3.493 -0.530 - 2TET C35 59 3.888 3.501 -0.549 - 2TET C36 60 3.935 3.374 -0.517 - 2TET C37 61 4.070 3.359 -0.501 - 2TET C38 62 4.163 3.461 -0.520 - 2TET C39 63 4.116 3.589 -0.560 - 2TET C40 64 3.980 3.608 -0.574 - 2TET C41 65 4.213 3.699 -0.573 - 2TET N2 66 4.212 3.783 -0.456 - 2TET C42 67 4.194 3.780 -0.703 - 2TET C43 68 3.570 3.300 -0.322 - 2TET C44 69 3.590 3.236 -0.199 - 2TET H20 70 3.845 3.416 -0.072 - 2TET H21 71 3.820 3.526 -0.295 - 2TET H22 72 3.791 3.615 -0.751 - 2TET H23 73 3.648 3.615 -1.001 - 2TET H24 74 3.738 3.739 -0.902 - 2TET H25 75 3.608 3.790 -1.008 - 2TET H26 76 3.379 3.593 -0.661 - 2TET H27 77 3.418 3.465 -0.471 - 2TET H28 78 3.866 3.292 -0.504 - 2TET H29 79 4.114 3.267 -0.462 - 2TET H30 80 4.269 3.437 -0.517 - 2TET H31 81 3.942 3.707 -0.596 - 2TET H32 82 4.312 3.654 -0.585 - 2TET H33 83 4.119 3.812 -0.424 - 2TET H34 84 4.281 3.837 -0.734 - 2TET H35 85 4.109 3.846 -0.683 - 2TET H36 86 4.158 3.712 -0.781 - 2TET H37 87 3.488 3.270 -0.388 - 2TET H38 88 3.527 3.154 -0.169 - 3TET C45 89 4.314 3.864 -0.416 - 3TET O5 90 4.421 3.842 -0.475 - 3TET C46 91 4.305 3.932 -0.282 - 3TET C47 92 4.196 3.915 -0.204 - 3TET C48 93 4.190 3.981 -0.083 - 3TET C49 94 4.295 4.069 -0.041 - 3TET C50 95 4.288 4.148 0.087 - 3TET C51 96 4.253 4.094 0.207 - 3TET C52 97 4.243 4.175 0.324 - 3TET C53 98 4.270 4.313 0.319 - 3TET O6 99 4.255 4.388 0.437 - 3TET C54 100 4.233 4.530 0.415 - 3TET C55 101 4.309 4.367 0.197 - 3TET C56 102 4.320 4.288 0.083 - 3TET C57 103 4.239 3.953 0.225 - 3TET C58 104 4.345 3.860 0.212 - 3TET C59 105 4.334 3.728 0.250 - 3TET C60 106 4.211 3.677 0.291 - 3TET C61 107 4.101 3.757 0.299 - 3TET C62 108 4.121 3.899 0.276 - 3TET C63 109 3.965 3.706 0.349 - 3TET N3 110 3.864 3.746 0.253 - 3TET C64 111 3.934 3.764 0.488 - 3TET C65 112 4.407 4.083 -0.120 - 3TET C66 113 4.408 4.017 -0.243 - 3TET H39 114 4.113 3.852 -0.235 - 3TET H40 115 4.108 3.981 -0.010 - 3TET H41 116 4.224 4.137 0.423 - 3TET H42 117 4.216 4.586 0.508 - 3TET H43 118 4.143 4.543 0.354 - 3TET H44 119 4.322 4.572 0.368 - 3TET H45 120 4.339 4.471 0.184 - 3TET H46 121 4.344 4.342 -0.008 - 3TET H47 122 4.435 3.910 0.177 - 3TET H48 123 4.415 3.659 0.232 - 3TET H49 124 4.192 3.571 0.310 - 3TET H50 125 4.039 3.969 0.289 - 3TET H51 126 3.968 3.597 0.359 - 3TET H52 127 3.826 3.840 0.264 - 3TET H53 128 3.964 3.869 0.495 - 3TET H54 129 3.994 3.720 0.568 - 3TET H55 130 3.828 3.757 0.514 - 3TET H56 131 4.488 4.150 -0.093 - 3TET H57 132 4.494 4.030 -0.307 - 4TET C67 133 3.842 3.678 0.137 - 4TET O7 134 3.865 3.556 0.139 - 4TET C68 135 3.766 3.746 0.033 - 4TET C69 136 3.660 3.685 -0.040 - 4TET C70 137 3.587 3.739 -0.142 - 4TET C71 138 3.627 3.863 -0.186 - 4TET C72 139 3.563 3.929 -0.305 - 4TET C73 140 3.505 4.056 -0.298 - 4TET C74 141 3.457 4.107 -0.417 - 4TET C75 142 3.465 4.036 -0.541 - 4TET O8 143 3.415 4.104 -0.652 - 4TET C76 144 3.405 4.027 -0.782 - 4TET C77 145 3.522 3.907 -0.542 - 4TET C78 146 3.574 3.859 -0.422 - 4TET C79 147 3.495 4.139 -0.179 - 4TET C80 148 3.520 4.281 -0.187 - 4TET C81 149 3.505 4.366 -0.080 - 4TET C82 150 3.476 4.309 0.047 - 4TET C83 151 3.449 4.174 0.063 - 4TET C84 152 3.459 4.091 -0.053 - 4TET C85 153 3.431 4.119 0.197 - 4TET N4 154 3.541 4.027 0.222 - 4TET C86 155 3.298 4.048 0.211 - 4TET C87 156 3.739 3.930 -0.123 - 4TET C88 157 3.805 3.867 -0.017 - 4TET H58 158 3.629 3.588 -0.004 - 4TET H59 159 3.505 3.677 -0.177 - 4TET H60 160 3.414 4.207 -0.421 - 4TET H61 161 3.361 3.929 -0.772 - 4TET H62 162 3.506 4.004 -0.816 - 4TET H63 163 3.348 4.078 -0.861 - 4TET H64 164 3.541 3.861 -0.638 - 4TET H65 165 3.631 3.766 -0.422 - 4TET H66 166 3.553 4.322 -0.281 - 4TET H67 167 3.526 4.472 -0.088 - 4TET H68 168 3.469 4.376 0.132 - 4TET H69 169 3.449 3.983 -0.048 - 4TET H70 170 3.430 4.199 0.272 - 4TET H71 171 3.554 3.953 0.154 - 4TET H72 172 3.219 4.124 0.207 - 4TET H73 173 3.291 3.997 0.308 - 4TET H74 174 3.281 3.976 0.131 - 4TET H75 175 3.768 4.021 -0.174 - 4TET H76 176 3.888 3.920 0.025 - 5CAP C89 177 4.730 2.804 0.414 - 5CAP O9 178 4.598 2.779 0.380 - 5CAP H77 179 4.792 2.760 0.336 - 5CAP H78 180 4.759 2.764 0.513 - 5CAP H79 181 4.744 2.913 0.409 - 6CAP C90 182 3.787 4.132 0.573 - 6CAP C91 183 3.707 4.215 0.480 - 6CAP C92 184 3.794 4.294 0.382 - 6CAP C93 185 3.626 4.313 0.568 - 6CAP O10 186 3.606 4.136 0.415 - 6CAP C94 187 3.636 4.045 0.317 - 6CAP O11 188 3.741 3.985 0.295 - 6CAP H80 189 3.843 4.195 0.641 - 6CAP H81 190 3.859 4.065 0.523 - 6CAP H82 191 3.722 4.067 0.633 - 6CAP H83 192 3.817 4.392 0.424 - 6CAP H84 193 3.749 4.311 0.284 - 6CAP H85 194 3.887 4.240 0.364 - 6CAP H86 195 3.551 4.265 0.633 - 6CAP H87 196 3.690 4.368 0.638 - 6CAP H88 197 3.584 4.388 0.502 - 4.33569 4.33569 4.33569 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 176000.0 - 197 - 1TET C1 1 4.406 2.948 0.720 - 1TET O1 2 4.528 2.952 0.735 - 1TET C2 3 4.349 2.884 0.598 - 1TET C3 4 4.424 2.797 0.523 - 1TET C4 5 4.368 2.721 0.421 - 1TET C5 6 4.234 2.752 0.383 - 1TET C6 7 4.159 2.680 0.276 - 1TET C7 8 4.082 2.745 0.175 - 1TET C8 9 4.014 2.667 0.081 - 1TET C9 10 4.028 2.530 0.075 - 1TET O2 11 3.955 2.452 -0.014 - 1TET C10 12 3.959 2.503 -0.155 - 1TET C11 13 4.105 2.471 0.175 - 1TET C12 14 4.166 2.542 0.274 - 1TET C13 15 4.059 2.890 0.158 - 1TET C14 16 4.167 2.980 0.152 - 1TET C15 17 4.137 3.118 0.144 - 1TET C16 18 4.007 3.166 0.120 - 1TET C17 19 3.898 3.073 0.118 - 1TET C18 20 3.923 2.941 0.142 - 1TET C19 21 3.758 3.128 0.099 - 1TET N1 22 3.752 3.198 -0.027 - 1TET C20 23 3.716 3.214 0.212 - 1TET C21 24 4.161 2.847 0.458 - 1TET C22 25 4.217 2.908 0.562 - 1TET H1 26 4.523 2.773 0.561 - 1TET H2 27 4.423 2.655 0.354 - 1TET H3 28 3.966 2.717 -0.003 - 1TET H4 29 3.955 2.418 -0.224 - 1TET H5 30 4.054 2.551 -0.180 - 1TET H6 31 3.869 2.561 -0.180 - 1TET H7 32 4.117 2.363 0.176 - 1TET H8 33 4.230 2.495 0.349 - 1TET H9 34 4.268 2.941 0.155 - 1TET H10 35 4.219 3.188 0.147 - 1TET H11 36 4.000 3.272 0.101 - 1TET H12 37 3.841 2.872 0.150 - 1TET H13 38 3.697 3.037 0.092 - 1TET H14 39 3.765 3.299 -0.027 - 1TET H15 40 3.724 3.165 0.309 - 1TET H16 41 3.612 3.240 0.191 - 1TET H17 42 3.776 3.305 0.224 - 1TET H18 43 4.064 2.886 0.430 - 1TET H19 44 4.154 2.979 0.616 - 2TET C23 45 3.704 3.146 -0.145 - 2TET O3 46 3.672 3.033 -0.164 - 2TET C24 47 3.681 3.239 -0.257 - 2TET C25 48 3.744 3.364 -0.271 - 2TET C26 49 3.725 3.450 -0.375 - 2TET C27 50 3.644 3.405 -0.483 - 2TET C28 51 3.625 3.484 -0.600 - 2TET C29 52 3.734 3.558 -0.661 - 2TET C30 53 3.704 3.657 -0.748 - 2TET C31 54 3.573 3.681 -0.787 - 2TET O4 55 3.550 3.791 -0.870 - 2TET C32 56 3.423 3.806 -0.934 - 2TET C33 57 3.465 3.597 -0.744 - 2TET C34 58 3.495 3.497 -0.652 - 2TET C35 59 3.875 3.527 -0.637 - 2TET C36 60 3.932 3.395 -0.641 - 2TET C37 61 4.063 3.370 -0.609 - 2TET C38 62 4.156 3.478 -0.595 - 2TET C39 63 4.114 3.612 -0.595 - 2TET C40 64 3.971 3.631 -0.614 - 2TET C41 65 4.206 3.734 -0.580 - 2TET N2 66 4.191 3.800 -0.449 - 2TET C42 67 4.181 3.840 -0.692 - 2TET C43 68 3.580 3.282 -0.472 - 2TET C44 69 3.594 3.195 -0.357 - 2TET H20 70 3.815 3.392 -0.194 - 2TET H21 71 3.775 3.547 -0.373 - 2TET H22 72 3.787 3.709 -0.796 - 2TET H23 73 3.348 3.836 -0.861 - 2TET H24 74 3.403 3.709 -0.981 - 2TET H25 75 3.420 3.890 -1.005 - 2TET H26 76 3.364 3.608 -0.782 - 2TET H27 77 3.407 3.445 -0.614 - 2TET H28 78 3.866 3.314 -0.670 - 2TET H29 79 4.095 3.266 -0.624 - 2TET H30 80 4.260 3.453 -0.580 - 2TET H31 81 3.938 3.734 -0.606 - 2TET H32 82 4.311 3.710 -0.586 - 2TET H33 83 4.119 3.757 -0.391 - 2TET H34 84 4.159 3.785 -0.784 - 2TET H35 85 4.264 3.910 -0.708 - 2TET H36 86 4.090 3.892 -0.661 - 2TET H37 87 3.522 3.245 -0.556 - 2TET H38 88 3.541 3.101 -0.349 - 3TET C45 89 4.290 3.878 -0.386 - 3TET O5 90 4.383 3.901 -0.466 - 3TET C46 91 4.295 3.909 -0.242 - 3TET C47 92 4.179 3.892 -0.162 - 3TET C48 93 4.186 3.922 -0.029 - 3TET C49 94 4.302 3.992 0.024 - 3TET C50 95 4.304 4.034 0.169 - 3TET C51 96 4.261 3.953 0.279 - 3TET C52 97 4.260 4.006 0.410 - 3TET C53 98 4.280 4.137 0.442 - 3TET O6 99 4.274 4.166 0.577 - 3TET C54 100 4.260 4.300 0.614 - 3TET C55 101 4.316 4.221 0.333 - 3TET C56 102 4.322 4.172 0.196 - 3TET C57 103 4.234 3.806 0.267 - 3TET C58 104 4.334 3.709 0.260 - 3TET C59 105 4.303 3.572 0.268 - 3TET C60 106 4.166 3.534 0.269 - 3TET C61 107 4.063 3.631 0.271 - 3TET C62 108 4.102 3.765 0.269 - 3TET C63 109 3.915 3.595 0.278 - 3TET N3 110 3.851 3.669 0.169 - 3TET C64 111 3.846 3.648 0.403 - 3TET C65 112 4.412 4.016 -0.056 - 3TET C66 113 4.415 3.971 -0.187 - 3TET H39 114 4.081 3.862 -0.197 - 3TET H40 115 4.098 3.906 0.032 - 3TET H41 116 4.232 3.940 0.492 - 3TET H42 117 4.245 4.306 0.722 - 3TET H43 118 4.173 4.343 0.563 - 3TET H44 119 4.349 4.360 0.593 - 3TET H45 120 4.337 4.325 0.352 - 3TET H46 121 4.334 4.236 0.110 - 3TET H47 122 4.439 3.734 0.254 - 3TET H48 123 4.377 3.493 0.269 - 3TET H49 124 4.131 3.431 0.262 - 3TET H50 125 4.023 3.838 0.278 - 3TET H51 126 3.902 3.487 0.268 - 3TET H52 127 3.827 3.766 0.187 - 3TET H53 128 3.745 3.606 0.403 - 3TET H54 129 3.844 3.758 0.410 - 3TET H55 130 3.884 3.607 0.496 - 3TET H56 131 4.496 4.064 -0.006 - 3TET H57 132 4.500 3.992 -0.252 - 4TET C67 133 3.787 3.609 0.061 - 4TET O7 134 3.784 3.486 0.048 - 4TET C68 135 3.714 3.692 -0.040 - 4TET C69 136 3.600 3.648 -0.114 - 4TET C70 137 3.526 3.732 -0.196 - 4TET C71 138 3.573 3.859 -0.218 - 4TET C72 139 3.499 3.938 -0.321 - 4TET C73 140 3.473 4.079 -0.318 - 4TET C74 141 3.409 4.140 -0.429 - 4TET C75 142 3.364 4.066 -0.541 - 4TET O8 143 3.293 4.115 -0.649 - 4TET C76 144 3.282 4.260 -0.657 - 4TET C77 145 3.396 3.930 -0.543 - 4TET C78 146 3.458 3.866 -0.435 - 4TET C79 147 3.495 4.157 -0.199 - 4TET C80 148 3.566 4.285 -0.202 - 4TET C81 149 3.603 4.354 -0.086 - 4TET C82 150 3.558 4.306 0.035 - 4TET C83 151 3.481 4.182 0.041 - 4TET C84 152 3.451 4.108 -0.076 - 4TET C85 153 3.466 4.128 0.177 - 4TET N4 154 3.558 4.018 0.199 - 4TET C86 155 3.316 4.088 0.195 - 4TET C87 156 3.684 3.908 -0.144 - 4TET C88 157 3.756 3.830 -0.055 - 4TET H58 158 3.564 3.553 -0.077 - 4TET H59 159 3.436 3.689 -0.236 - 4TET H60 160 3.386 4.245 -0.428 - 4TET H61 161 3.234 4.290 -0.751 - 4TET H62 162 3.382 4.303 -0.650 - 4TET H63 163 3.222 4.303 -0.577 - 4TET H64 164 3.375 3.870 -0.632 - 4TET H65 165 3.484 3.763 -0.460 - 4TET H66 166 3.603 4.325 -0.296 - 4TET H67 167 3.651 4.450 -0.105 - 4TET H68 168 3.581 4.352 0.131 - 4TET H69 169 3.389 4.020 -0.070 - 4TET H70 170 3.477 4.206 0.252 - 4TET H71 171 3.540 3.932 0.146 - 4TET H72 172 3.290 4.040 0.290 - 4TET H73 173 3.291 4.015 0.116 - 4TET H74 174 3.245 4.170 0.193 - 4TET H75 175 3.729 4.007 -0.147 - 4TET H76 176 3.838 3.883 -0.006 - 5CAP C89 177 4.370 3.063 0.928 - 5CAP O9 178 4.318 3.011 0.800 - 5CAP H77 179 4.355 2.989 1.006 - 5CAP H78 180 4.313 3.156 0.945 - 5CAP H79 181 4.472 3.102 0.928 - 6CAP C90 182 3.902 4.075 0.463 - 6CAP C91 183 3.847 4.169 0.359 - 6CAP C92 184 3.933 4.174 0.229 - 6CAP C93 185 3.857 4.308 0.417 - 6CAP O10 186 3.708 4.148 0.321 - 6CAP C94 187 3.680 4.033 0.258 - 6CAP O11 188 3.756 3.940 0.244 - 6CAP H80 189 3.965 3.995 0.425 - 6CAP H81 190 3.820 4.029 0.519 - 6CAP H82 191 3.964 4.131 0.534 - 6CAP H83 192 4.029 4.216 0.260 - 6CAP H84 193 3.892 4.233 0.147 - 6CAP H85 194 3.954 4.071 0.194 - 6CAP H86 195 3.959 4.341 0.438 - 6CAP H87 196 3.818 4.374 0.340 - 6CAP H88 197 3.797 4.319 0.509 - 4.33060 4.33060 4.33060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178400.0 - 197 - 1TET C1 1 3.856 2.983 0.690 - 1TET O1 2 3.780 2.885 0.674 - 1TET C2 3 3.960 3.015 0.586 - 1TET C3 4 4.000 2.914 0.499 - 1TET C4 5 4.103 2.939 0.406 - 1TET C5 6 4.145 3.073 0.378 - 1TET C6 7 4.248 3.098 0.265 - 1TET C7 8 4.231 3.063 0.129 - 1TET C8 9 4.333 3.087 0.033 - 1TET C9 10 4.448 3.159 0.067 - 1TET O2 11 4.551 3.211 -0.015 - 1TET C10 12 4.542 3.173 -0.154 - 1TET C11 13 4.457 3.193 0.201 - 1TET C12 14 4.357 3.176 0.295 - 1TET C13 15 4.116 2.993 0.086 - 1TET C14 16 4.130 2.870 0.015 - 1TET C15 17 4.019 2.805 -0.037 - 1TET C16 18 3.890 2.859 -0.014 - 1TET C17 19 3.872 2.971 0.065 - 1TET C18 20 3.985 3.039 0.118 - 1TET C19 21 3.728 3.022 0.076 - 1TET N1 22 3.695 3.116 -0.029 - 1TET C20 23 3.708 3.098 0.212 - 1TET C21 24 4.107 3.168 0.469 - 1TET C22 25 4.013 3.142 0.568 - 1TET H1 26 3.965 2.811 0.501 - 1TET H2 27 4.144 2.862 0.343 - 1TET H3 28 4.318 3.063 -0.072 - 1TET H4 29 4.634 3.206 -0.205 - 1TET H5 30 4.456 3.214 -0.207 - 1TET H6 31 4.544 3.065 -0.168 - 1TET H7 32 4.545 3.248 0.235 - 1TET H8 33 4.368 3.223 0.393 - 1TET H9 34 4.227 2.821 0.010 - 1TET H10 35 4.028 2.714 -0.094 - 1TET H11 36 3.808 2.811 -0.069 - 1TET H12 37 3.977 3.130 0.176 - 1TET H13 38 3.657 2.939 0.077 - 1TET H14 39 3.713 3.215 -0.014 - 1TET H15 40 3.603 3.130 0.216 - 1TET H16 41 3.771 3.186 0.221 - 1TET H17 42 3.727 3.032 0.297 - 1TET H18 43 4.148 3.268 0.469 - 1TET H19 44 3.986 3.222 0.635 - 2TET C23 45 3.632 3.084 -0.144 - 2TET O3 46 3.597 2.970 -0.163 - 2TET C24 47 3.604 3.190 -0.240 - 2TET C25 48 3.671 3.315 -0.233 - 2TET C26 49 3.652 3.405 -0.338 - 2TET C27 50 3.556 3.379 -0.436 - 2TET C28 51 3.537 3.486 -0.540 - 2TET C29 52 3.642 3.543 -0.616 - 2TET C30 53 3.606 3.634 -0.714 - 2TET C31 54 3.473 3.674 -0.737 - 2TET O4 55 3.464 3.772 -0.833 - 2TET C32 56 3.336 3.801 -0.881 - 2TET C33 57 3.372 3.624 -0.654 - 2TET C34 58 3.402 3.530 -0.558 - 2TET C35 59 3.794 3.510 -0.616 - 2TET C36 60 3.827 3.377 -0.619 - 2TET C37 61 3.964 3.335 -0.618 - 2TET C38 62 4.067 3.430 -0.618 - 2TET C39 63 4.028 3.566 -0.621 - 2TET C40 64 3.895 3.607 -0.613 - 2TET C41 65 4.146 3.663 -0.633 - 2TET N2 66 4.164 3.720 -0.494 - 2TET C42 67 4.127 3.778 -0.730 - 2TET C43 68 3.485 3.260 -0.441 - 2TET C44 69 3.512 3.170 -0.338 - 2TET H20 70 3.740 3.346 -0.156 - 2TET H21 71 3.714 3.494 -0.346 - 2TET H22 72 3.680 3.676 -0.783 - 2TET H23 73 3.334 3.885 -0.951 - 2TET H24 74 3.270 3.820 -0.796 - 2TET H25 75 3.299 3.713 -0.933 - 2TET H26 76 3.273 3.667 -0.654 - 2TET H27 77 3.324 3.481 -0.500 - 2TET H28 78 3.751 3.301 -0.626 - 2TET H29 79 3.973 3.227 -0.617 - 2TET H30 80 4.167 3.390 -0.610 - 2TET H31 81 3.881 3.713 -0.592 - 2TET H32 82 4.236 3.615 -0.674 - 2TET H33 83 4.082 3.736 -0.438 - 2TET H34 84 4.218 3.837 -0.741 - 2TET H35 85 4.045 3.845 -0.701 - 2TET H36 86 4.103 3.745 -0.832 - 2TET H37 87 3.406 3.236 -0.512 - 2TET H38 88 3.456 3.077 -0.336 - 3TET C45 89 4.280 3.732 -0.423 - 3TET O5 90 4.386 3.705 -0.478 - 3TET C46 91 4.285 3.784 -0.285 - 3TET C47 92 4.171 3.801 -0.200 - 3TET C48 93 4.186 3.840 -0.066 - 3TET C49 94 4.313 3.877 -0.018 - 3TET C50 95 4.323 3.915 0.122 - 3TET C51 96 4.296 3.833 0.227 - 3TET C52 97 4.296 3.879 0.355 - 3TET C53 98 4.332 4.010 0.390 - 3TET O6 99 4.342 4.043 0.523 - 3TET C54 100 4.412 4.166 0.556 - 3TET C55 101 4.361 4.098 0.281 - 3TET C56 102 4.355 4.051 0.149 - 3TET C57 103 4.243 3.696 0.213 - 3TET C58 104 4.313 3.605 0.151 - 3TET C59 105 4.266 3.473 0.130 - 3TET C60 106 4.141 3.438 0.179 - 3TET C61 107 4.064 3.533 0.253 - 3TET C62 108 4.113 3.663 0.260 - 3TET C63 109 3.927 3.498 0.302 - 3TET N3 110 3.838 3.589 0.230 - 3TET C64 111 3.912 3.517 0.450 - 3TET C65 112 4.418 3.879 -0.106 - 3TET C66 113 4.407 3.833 -0.240 - 3TET H39 114 4.072 3.767 -0.229 - 3TET H40 115 4.098 3.840 -0.001 - 3TET H41 116 4.248 3.814 0.426 - 3TET H42 117 4.509 4.172 0.507 - 3TET H43 118 4.418 4.159 0.665 - 3TET H44 119 4.352 4.253 0.526 - 3TET H45 120 4.388 4.202 0.297 - 3TET H46 121 4.371 4.127 0.073 - 3TET H47 122 4.410 3.629 0.108 - 3TET H48 123 4.322 3.405 0.067 - 3TET H49 124 4.098 3.339 0.167 - 3TET H50 125 4.042 3.733 0.304 - 3TET H51 126 3.911 3.394 0.273 - 3TET H52 127 3.853 3.691 0.241 - 3TET H53 128 3.911 3.622 0.481 - 3TET H54 129 4.002 3.474 0.497 - 3TET H55 130 3.825 3.463 0.490 - 3TET H56 131 4.512 3.920 -0.073 - 3TET H57 132 4.488 3.827 -0.311 - 4TET C67 133 3.769 3.552 0.120 - 4TET O7 134 3.766 3.435 0.096 - 4TET C68 135 3.727 3.648 0.028 - 4TET C69 136 3.784 3.780 0.015 - 4TET C70 137 3.745 3.869 -0.089 - 4TET C71 138 3.640 3.834 -0.177 - 4TET C72 139 3.585 3.922 -0.287 - 4TET C73 140 3.563 4.057 -0.267 - 4TET C74 141 3.514 4.130 -0.369 - 4TET C75 142 3.495 4.080 -0.501 - 4TET O8 143 3.436 4.150 -0.607 - 4TET C76 144 3.466 4.289 -0.605 - 4TET C77 145 3.535 3.948 -0.519 - 4TET C78 146 3.574 3.867 -0.416 - 4TET C79 147 3.577 4.127 -0.133 - 4TET C80 148 3.650 4.239 -0.122 - 4TET C81 149 3.660 4.313 -0.009 - 4TET C82 150 3.603 4.264 0.116 - 4TET C83 151 3.533 4.142 0.115 - 4TET C84 152 3.518 4.076 -0.013 - 4TET C85 153 3.498 4.070 0.249 - 4TET N4 154 3.597 3.964 0.260 - 4TET C86 155 3.357 4.015 0.236 - 4TET C87 156 3.580 3.708 -0.158 - 4TET C88 157 3.625 3.615 -0.068 - 4TET H58 158 3.867 3.814 0.076 - 4TET H59 159 3.795 3.964 -0.104 - 4TET H60 160 3.492 4.234 -0.345 - 4TET H61 161 3.568 4.316 -0.579 - 4TET H62 162 3.395 4.338 -0.538 - 4TET H63 163 3.451 4.322 -0.709 - 4TET H64 164 3.544 3.914 -0.622 - 4TET H65 165 3.603 3.769 -0.452 - 4TET H66 166 3.706 4.275 -0.208 - 4TET H67 167 3.732 4.393 -0.022 - 4TET H68 168 3.622 4.323 0.205 - 4TET H69 169 3.484 3.973 -0.018 - 4TET H70 170 3.502 4.140 0.334 - 4TET H71 171 3.586 3.872 0.217 - 4TET H72 172 3.290 4.099 0.257 - 4TET H73 173 3.338 3.933 0.306 - 4TET H74 174 3.342 3.977 0.135 - 4TET H75 175 3.501 3.669 -0.220 - 4TET H76 176 3.586 3.514 -0.064 - 5CAP C89 177 3.724 3.067 0.874 - 5CAP O9 178 3.845 3.074 0.792 - 5CAP H77 179 3.712 3.150 0.945 - 5CAP H78 180 3.728 2.973 0.932 - 5CAP H79 181 3.635 3.068 0.811 - 6CAP C90 182 3.977 4.040 0.479 - 6CAP C91 183 3.919 4.126 0.367 - 6CAP C92 184 3.997 4.109 0.238 - 6CAP C93 185 3.926 4.274 0.401 - 6CAP O10 186 3.779 4.105 0.345 - 6CAP C94 187 3.735 3.986 0.298 - 6CAP O11 188 3.793 3.875 0.305 - 6CAP H80 189 3.904 4.024 0.560 - 6CAP H81 190 4.062 4.091 0.526 - 6CAP H82 191 4.005 3.939 0.445 - 6CAP H83 192 4.019 4.003 0.222 - 6CAP H84 193 4.091 4.164 0.240 - 6CAP H85 194 3.945 4.155 0.154 - 6CAP H86 195 4.030 4.309 0.408 - 6CAP H87 196 3.883 4.344 0.328 - 6CAP H88 197 3.884 4.295 0.500 - 4.32416 4.32416 4.32416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178600.0 - 197 - 1TET C1 1 3.913 3.060 0.704 - 1TET O1 2 3.863 2.949 0.729 - 1TET C2 3 3.992 3.068 0.577 - 1TET C3 4 4.003 2.955 0.494 - 1TET C4 5 4.094 2.959 0.380 - 1TET C5 6 4.157 3.077 0.341 - 1TET C6 7 4.247 3.079 0.223 - 1TET C7 8 4.205 3.032 0.095 - 1TET C8 9 4.300 3.039 -0.006 - 1TET C9 10 4.427 3.089 0.017 - 1TET O2 11 4.524 3.105 -0.075 - 1TET C10 12 4.502 3.045 -0.207 - 1TET C11 13 4.467 3.126 0.146 - 1TET C12 14 4.379 3.123 0.248 - 1TET C13 15 4.073 2.980 0.068 - 1TET C14 16 4.059 2.861 0.003 - 1TET C15 17 3.934 2.804 -0.026 - 1TET C16 18 3.822 2.882 0.009 - 1TET C17 19 3.826 3.008 0.075 - 1TET C18 20 3.954 3.053 0.102 - 1TET C19 21 3.694 3.090 0.103 - 1TET N1 22 3.678 3.189 -0.007 - 1TET C20 23 3.691 3.150 0.243 - 1TET C21 24 4.142 3.194 0.423 - 1TET C22 25 4.060 3.190 0.537 - 1TET H1 26 3.945 2.868 0.524 - 1TET H2 27 4.092 2.868 0.322 - 1TET H3 28 4.268 3.003 -0.103 - 1TET H4 29 4.465 2.942 -0.203 - 1TET H5 30 4.600 3.036 -0.257 - 1TET H6 31 4.437 3.109 -0.268 - 1TET H7 32 4.568 3.165 0.162 - 1TET H8 33 4.417 3.158 0.344 - 1TET H9 34 4.143 2.798 -0.026 - 1TET H10 35 3.919 2.707 -0.071 - 1TET H11 36 3.724 2.841 -0.016 - 1TET H12 37 3.955 3.153 0.147 - 1TET H13 38 3.609 3.021 0.105 - 1TET H14 39 3.750 3.261 -0.014 - 1TET H15 40 3.775 3.215 0.270 - 1TET H16 41 3.691 3.069 0.316 - 1TET H17 42 3.602 3.210 0.264 - 1TET H18 43 4.182 3.293 0.404 - 1TET H19 44 4.043 3.275 0.601 - 2TET C23 45 3.604 3.151 -0.123 - 2TET O3 46 3.544 3.043 -0.120 - 2TET C24 47 3.597 3.240 -0.238 - 2TET C25 48 3.674 3.353 -0.255 - 2TET C26 49 3.654 3.441 -0.364 - 2TET C27 50 3.562 3.408 -0.465 - 2TET C28 51 3.550 3.492 -0.584 - 2TET C29 52 3.664 3.536 -0.652 - 2TET C30 53 3.649 3.618 -0.762 - 2TET C31 54 3.525 3.651 -0.812 - 2TET O4 55 3.534 3.729 -0.923 - 2TET C32 56 3.411 3.764 -0.987 - 2TET C33 57 3.412 3.606 -0.750 - 2TET C34 58 3.424 3.528 -0.633 - 2TET C35 59 3.806 3.484 -0.630 - 2TET C36 60 3.835 3.351 -0.599 - 2TET C37 61 3.970 3.304 -0.582 - 2TET C38 62 4.074 3.396 -0.598 - 2TET C39 63 4.049 3.527 -0.626 - 2TET C40 64 3.917 3.569 -0.637 - 2TET C41 65 4.168 3.624 -0.631 - 2TET N2 66 4.194 3.671 -0.501 - 2TET C42 67 4.141 3.745 -0.729 - 2TET C43 68 3.484 3.294 -0.445 - 2TET C44 69 3.504 3.209 -0.343 - 2TET H20 70 3.748 3.389 -0.184 - 2TET H21 71 3.709 3.534 -0.362 - 2TET H22 72 3.734 3.642 -0.824 - 2TET H23 73 3.426 3.837 -1.067 - 2TET H24 74 3.347 3.814 -0.914 - 2TET H25 75 3.359 3.675 -1.021 - 2TET H26 76 3.313 3.634 -0.784 - 2TET H27 77 3.337 3.501 -0.573 - 2TET H28 78 3.755 3.279 -0.588 - 2TET H29 79 3.986 3.202 -0.549 - 2TET H30 80 4.177 3.368 -0.576 - 2TET H31 81 3.902 3.675 -0.659 - 2TET H32 82 4.248 3.563 -0.675 - 2TET H33 83 4.124 3.664 -0.429 - 2TET H34 84 4.234 3.804 -0.729 - 2TET H35 85 4.054 3.803 -0.698 - 2TET H36 86 4.134 3.703 -0.830 - 2TET H37 87 3.404 3.286 -0.518 - 2TET H38 88 3.441 3.121 -0.329 - 3TET C45 89 4.321 3.724 -0.463 - 3TET O5 90 4.414 3.731 -0.541 - 3TET C46 91 4.321 3.788 -0.331 - 3TET C47 92 4.206 3.803 -0.250 - 3TET C48 93 4.212 3.869 -0.119 - 3TET C49 94 4.333 3.918 -0.067 - 3TET C50 95 4.336 3.976 0.072 - 3TET C51 96 4.275 3.905 0.182 - 3TET C52 97 4.276 3.961 0.310 - 3TET C53 98 4.310 4.097 0.327 - 3TET O6 99 4.316 4.165 0.453 - 3TET C54 100 4.403 4.106 0.549 - 3TET C55 101 4.358 4.166 0.213 - 3TET C56 102 4.382 4.105 0.089 - 3TET C57 103 4.241 3.757 0.178 - 3TET C58 104 4.325 3.667 0.106 - 3TET C59 105 4.295 3.536 0.101 - 3TET C60 106 4.180 3.485 0.153 - 3TET C61 107 4.098 3.570 0.238 - 3TET C62 108 4.129 3.707 0.238 - 3TET C63 109 3.968 3.523 0.303 - 3TET N3 110 3.854 3.586 0.234 - 3TET C64 111 3.973 3.551 0.449 - 3TET C65 112 4.453 3.884 -0.144 - 3TET C66 113 4.447 3.827 -0.275 - 3TET H39 114 4.107 3.775 -0.281 - 3TET H40 115 4.124 3.893 -0.061 - 3TET H41 116 4.236 3.905 0.393 - 3TET H42 117 4.373 4.146 0.645 - 3TET H43 118 4.506 4.131 0.521 - 3TET H44 119 4.391 3.996 0.551 - 3TET H45 120 4.395 4.268 0.219 - 3TET H46 121 4.425 4.158 0.005 - 3TET H47 122 4.417 3.686 0.050 - 3TET H48 123 4.355 3.470 0.038 - 3TET H49 124 4.153 3.381 0.145 - 3TET H50 125 4.060 3.776 0.287 - 3TET H51 126 3.966 3.413 0.298 - 3TET H52 127 3.825 3.677 0.272 - 3TET H53 128 3.989 3.659 0.463 - 3TET H54 129 4.060 3.497 0.490 - 3TET H55 130 3.878 3.536 0.502 - 3TET H56 131 4.547 3.917 -0.102 - 3TET H57 132 4.547 3.816 -0.317 - 4TET C67 133 3.814 3.553 0.108 - 4TET O7 134 3.840 3.442 0.057 - 4TET C68 135 3.746 3.650 0.018 - 4TET C69 136 3.805 3.777 -0.004 - 4TET C70 137 3.745 3.866 -0.096 - 4TET C71 138 3.626 3.836 -0.166 - 4TET C72 139 3.568 3.925 -0.269 - 4TET C73 140 3.551 4.064 -0.252 - 4TET C74 141 3.492 4.139 -0.357 - 4TET C75 142 3.458 4.078 -0.478 - 4TET O8 143 3.409 4.168 -0.573 - 4TET C76 144 3.405 4.125 -0.709 - 4TET C77 145 3.478 3.940 -0.501 - 4TET C78 146 3.535 3.864 -0.394 - 4TET C79 147 3.584 4.139 -0.124 - 4TET C80 148 3.634 4.273 -0.130 - 4TET C81 149 3.660 4.345 -0.015 - 4TET C82 150 3.619 4.298 0.114 - 4TET C83 151 3.561 4.168 0.123 - 4TET C84 152 3.546 4.090 0.003 - 4TET C85 153 3.531 4.108 0.259 - 4TET N4 154 3.623 3.996 0.267 - 4TET C86 155 3.391 4.058 0.258 - 4TET C87 156 3.574 3.711 -0.138 - 4TET C88 157 3.628 3.619 -0.043 - 4TET H58 158 3.896 3.810 0.045 - 4TET H59 159 3.777 3.969 -0.104 - 4TET H60 160 3.482 4.246 -0.341 - 4TET H61 161 3.319 4.060 -0.726 - 4TET H62 162 3.492 4.068 -0.738 - 4TET H63 163 3.401 4.208 -0.781 - 4TET H64 164 3.459 3.889 -0.596 - 4TET H65 165 3.550 3.758 -0.407 - 4TET H66 166 3.660 4.316 -0.227 - 4TET H67 167 3.704 4.444 -0.018 - 4TET H68 168 3.640 4.359 0.202 - 4TET H69 169 3.515 3.987 0.009 - 4TET H70 170 3.545 4.183 0.337 - 4TET H71 171 3.628 3.930 0.189 - 4TET H72 172 3.330 4.145 0.234 - 4TET H73 173 3.370 4.029 0.362 - 4TET H74 174 3.368 3.983 0.181 - 4TET H75 175 3.487 3.668 -0.188 - 4TET H76 176 3.575 3.526 -0.024 - 5CAP C89 177 3.808 3.169 0.887 - 5CAP O9 178 3.901 3.168 0.781 - 5CAP H77 179 3.833 3.250 0.957 - 5CAP H78 180 3.813 3.077 0.944 - 5CAP H79 181 3.705 3.178 0.853 - 6CAP C90 182 3.791 3.960 0.653 - 6CAP C91 183 3.836 4.070 0.554 - 6CAP C92 184 3.981 4.034 0.508 - 6CAP C93 185 3.835 4.197 0.633 - 6CAP O10 186 3.750 4.080 0.440 - 6CAP C94 187 3.719 3.976 0.355 - 6CAP O11 188 3.761 3.865 0.358 - 6CAP H80 189 3.694 3.984 0.699 - 6CAP H81 190 3.861 3.939 0.735 - 6CAP H82 191 3.789 3.859 0.608 - 6CAP H83 192 3.981 3.939 0.456 - 6CAP H84 193 4.048 4.036 0.595 - 6CAP H85 194 4.015 4.110 0.437 - 6CAP H86 195 3.882 4.275 0.571 - 6CAP H87 196 3.734 4.231 0.656 - 6CAP H88 197 3.898 4.186 0.722 - 4.33746 4.33746 4.33746 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 179000.0 - 197 - 1TET C1 1 4.010 2.763 0.807 - 1TET O1 2 4.079 2.756 0.908 - 1TET C2 3 4.069 2.817 0.686 - 1TET C3 4 4.191 2.888 0.690 - 1TET C4 5 4.246 2.938 0.574 - 1TET C5 6 4.186 2.916 0.453 - 1TET C6 7 4.250 2.952 0.324 - 1TET C7 8 4.182 3.009 0.219 - 1TET C8 9 4.252 3.044 0.103 - 1TET C9 10 4.391 3.021 0.093 - 1TET O2 11 4.463 3.062 -0.016 - 1TET C10 12 4.393 3.111 -0.132 - 1TET C11 13 4.457 2.958 0.197 - 1TET C12 14 4.390 2.926 0.312 - 1TET C13 15 4.041 3.060 0.234 - 1TET C14 16 4.008 3.152 0.335 - 1TET C15 17 3.876 3.198 0.353 - 1TET C16 18 3.778 3.158 0.263 - 1TET C17 19 3.806 3.061 0.162 - 1TET C18 20 3.940 3.022 0.148 - 1TET C19 21 3.706 3.010 0.063 - 1TET N1 22 3.701 3.111 -0.046 - 1TET C20 23 3.559 2.979 0.098 - 1TET C21 24 4.056 2.854 0.450 - 1TET C22 25 4.005 2.804 0.564 - 1TET H1 26 4.245 2.910 0.782 - 1TET H2 27 4.338 2.996 0.576 - 1TET H3 28 4.196 3.101 0.031 - 1TET H4 29 4.310 3.045 -0.155 - 1TET H5 30 4.458 3.118 -0.220 - 1TET H6 31 4.350 3.209 -0.108 - 1TET H7 32 4.560 2.934 0.180 - 1TET H8 33 4.449 2.881 0.392 - 1TET H9 34 4.081 3.194 0.404 - 1TET H10 35 3.863 3.278 0.425 - 1TET H11 36 3.681 3.205 0.266 - 1TET H12 37 3.966 2.958 0.065 - 1TET H13 38 3.748 2.916 0.028 - 1TET H14 39 3.707 3.210 -0.021 - 1TET H15 40 3.491 3.065 0.095 - 1TET H16 41 3.553 2.938 0.199 - 1TET H17 42 3.517 2.904 0.032 - 1TET H18 43 4.008 2.846 0.353 - 1TET H19 44 3.903 2.766 0.567 - 2TET C23 45 3.679 3.087 -0.175 - 2TET O3 46 3.654 2.973 -0.213 - 2TET C24 47 3.645 3.199 -0.265 - 2TET C25 48 3.704 3.331 -0.265 - 2TET C26 49 3.671 3.429 -0.363 - 2TET C27 50 3.592 3.393 -0.473 - 2TET C28 51 3.565 3.494 -0.575 - 2TET C29 52 3.659 3.561 -0.650 - 2TET C30 53 3.622 3.663 -0.743 - 2TET C31 54 3.487 3.700 -0.761 - 2TET O4 55 3.463 3.815 -0.831 - 2TET C32 56 3.329 3.830 -0.896 - 2TET C33 57 3.392 3.623 -0.690 - 2TET C34 58 3.425 3.524 -0.599 - 2TET C35 59 3.805 3.548 -0.632 - 2TET C36 60 3.852 3.415 -0.635 - 2TET C37 61 3.988 3.386 -0.637 - 2TET C38 62 4.079 3.496 -0.633 - 2TET C39 63 4.031 3.632 -0.617 - 2TET C40 64 3.894 3.657 -0.622 - 2TET C41 65 4.143 3.743 -0.627 - 2TET N2 66 4.160 3.781 -0.490 - 2TET C42 67 4.105 3.864 -0.719 - 2TET C43 68 3.527 3.263 -0.473 - 2TET C44 69 3.556 3.171 -0.371 - 2TET H20 70 3.778 3.346 -0.188 - 2TET H21 71 3.712 3.529 -0.360 - 2TET H22 72 3.696 3.722 -0.796 - 2TET H23 73 3.276 3.907 -0.838 - 2TET H24 74 3.272 3.739 -0.915 - 2TET H25 75 3.359 3.867 -0.995 - 2TET H26 76 3.288 3.651 -0.702 - 2TET H27 77 3.345 3.473 -0.548 - 2TET H28 78 3.785 3.330 -0.636 - 2TET H29 79 4.020 3.283 -0.636 - 2TET H30 80 4.186 3.473 -0.638 - 2TET H31 81 3.852 3.758 -0.622 - 2TET H32 82 4.233 3.693 -0.665 - 2TET H33 83 4.092 3.756 -0.419 - 2TET H34 84 4.014 3.916 -0.687 - 2TET H35 85 4.098 3.826 -0.822 - 2TET H36 86 4.182 3.941 -0.723 - 2TET H37 87 3.470 3.229 -0.559 - 2TET H38 88 3.512 3.071 -0.376 - 3TET C45 89 4.269 3.856 -0.440 - 3TET O5 90 4.361 3.873 -0.523 - 3TET C46 91 4.286 3.879 -0.306 - 3TET C47 92 4.181 3.904 -0.223 - 3TET C48 93 4.203 3.926 -0.084 - 3TET C49 94 4.335 3.933 -0.034 - 3TET C50 95 4.341 3.954 0.109 - 3TET C51 96 4.294 3.875 0.215 - 3TET C52 97 4.292 3.925 0.344 - 3TET C53 98 4.345 4.049 0.378 - 3TET O6 99 4.337 4.107 0.506 - 3TET C54 100 4.451 4.179 0.540 - 3TET C55 101 4.403 4.125 0.272 - 3TET C56 102 4.401 4.077 0.140 - 3TET C57 103 4.244 3.738 0.196 - 3TET C58 104 4.316 3.641 0.127 - 3TET C59 105 4.266 3.511 0.119 - 3TET C60 106 4.147 3.476 0.168 - 3TET C61 107 4.069 3.576 0.233 - 3TET C62 108 4.121 3.706 0.246 - 3TET C63 109 3.931 3.544 0.281 - 3TET N3 110 3.831 3.615 0.202 - 3TET C64 111 3.914 3.580 0.425 - 3TET C65 112 4.445 3.922 -0.118 - 3TET C66 113 4.422 3.892 -0.251 - 3TET H39 114 4.080 3.912 -0.265 - 3TET H40 115 4.117 3.948 -0.021 - 3TET H41 116 4.244 3.864 0.420 - 3TET H42 117 4.459 4.273 0.484 - 3TET H43 118 4.544 4.124 0.522 - 3TET H44 119 4.448 4.208 0.646 - 3TET H45 120 4.446 4.224 0.277 - 3TET H46 121 4.441 4.141 0.062 - 3TET H47 122 4.412 3.663 0.081 - 3TET H48 123 4.330 3.440 0.066 - 3TET H49 124 4.113 3.374 0.159 - 3TET H50 125 4.058 3.780 0.295 - 3TET H51 126 3.915 3.438 0.259 - 3TET H52 127 3.825 3.716 0.218 - 3TET H53 128 4.004 3.547 0.478 - 3TET H54 129 3.830 3.525 0.467 - 3TET H55 130 3.892 3.686 0.442 - 3TET H56 131 4.544 3.937 -0.077 - 3TET H57 132 4.506 3.880 -0.319 - 4TET C67 133 3.771 3.563 0.088 - 4TET O7 134 3.751 3.440 0.072 - 4TET C68 135 3.712 3.660 -0.006 - 4TET C69 136 3.610 3.624 -0.100 - 4TET C70 137 3.563 3.726 -0.188 - 4TET C71 138 3.619 3.852 -0.199 - 4TET C72 139 3.566 3.944 -0.301 - 4TET C73 140 3.549 4.084 -0.276 - 4TET C74 141 3.505 4.167 -0.376 - 4TET C75 142 3.467 4.117 -0.504 - 4TET O8 143 3.418 4.212 -0.591 - 4TET C76 144 3.387 4.170 -0.721 - 4TET C77 145 3.478 3.979 -0.530 - 4TET C78 146 3.521 3.898 -0.427 - 4TET C79 147 3.586 4.149 -0.145 - 4TET C80 148 3.664 4.268 -0.145 - 4TET C81 149 3.696 4.333 -0.025 - 4TET C82 150 3.649 4.283 0.096 - 4TET C83 151 3.569 4.163 0.099 - 4TET C84 152 3.533 4.103 -0.026 - 4TET C85 153 3.520 4.100 0.227 - 4TET N4 154 3.604 3.990 0.256 - 4TET C86 155 3.369 4.069 0.222 - 4TET C87 156 3.727 3.882 -0.114 - 4TET C88 157 3.773 3.785 -0.023 - 4TET H58 158 3.564 3.527 -0.096 - 4TET H59 159 3.486 3.694 -0.258 - 4TET H60 160 3.486 4.270 -0.346 - 4TET H61 161 3.470 4.135 -0.781 - 4TET H62 162 3.337 4.254 -0.770 - 4TET H63 163 3.309 4.092 -0.723 - 4TET H64 164 3.440 3.932 -0.620 - 4TET H65 165 3.544 3.795 -0.445 - 4TET H66 166 3.701 4.305 -0.239 - 4TET H67 167 3.762 4.418 -0.025 - 4TET H68 168 3.682 4.324 0.190 - 4TET H69 169 3.473 4.014 -0.039 - 4TET H70 170 3.538 4.173 0.308 - 4TET H71 171 3.569 3.895 0.243 - 4TET H72 172 3.297 4.152 0.220 - 4TET H73 173 3.353 4.002 0.306 - 4TET H74 174 3.348 4.013 0.131 - 4TET H75 175 3.779 3.976 -0.125 - 4TET H76 176 3.857 3.810 0.041 - 5CAP C89 177 3.828 2.670 0.923 - 5CAP O9 178 3.882 2.707 0.797 - 5CAP H77 179 3.882 2.582 0.958 - 5CAP H78 180 3.723 2.639 0.915 - 5CAP H79 181 3.838 2.752 0.995 - 6CAP C90 182 4.001 4.064 0.435 - 6CAP C91 183 3.935 4.129 0.313 - 6CAP C92 184 3.999 4.082 0.181 - 6CAP C93 185 3.957 4.281 0.332 - 6CAP O10 186 3.791 4.112 0.311 - 6CAP C94 187 3.732 3.994 0.291 - 6CAP O11 188 3.788 3.881 0.304 - 6CAP H80 189 4.015 3.958 0.410 - 6CAP H81 190 3.935 4.077 0.521 - 6CAP H82 191 4.098 4.112 0.447 - 6CAP H83 192 3.954 4.139 0.099 - 6CAP H84 193 3.978 3.976 0.163 - 6CAP H85 194 4.108 4.091 0.179 - 6CAP H86 195 3.924 4.319 0.428 - 6CAP H87 196 4.063 4.303 0.322 - 6CAP H88 197 3.904 4.338 0.256 - 4.31522 4.31522 4.31522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 179800.0 - 197 - 1TET C1 1 3.759 2.969 0.597 - 1TET O1 2 3.716 2.852 0.607 - 1TET C2 3 3.872 2.999 0.511 - 1TET C3 4 3.908 2.903 0.412 - 1TET C4 5 4.021 2.926 0.325 - 1TET C5 6 4.091 3.053 0.334 - 1TET C6 7 4.200 3.068 0.235 - 1TET C7 8 4.180 3.052 0.096 - 1TET C8 9 4.288 3.080 0.010 - 1TET C9 10 4.415 3.104 0.061 - 1TET O2 11 4.512 3.125 -0.035 - 1TET C10 12 4.646 3.167 0.013 - 1TET C11 13 4.440 3.117 0.196 - 1TET C12 14 4.331 3.096 0.283 - 1TET C13 15 4.049 3.005 0.034 - 1TET C14 16 4.051 2.895 -0.056 - 1TET C15 17 3.934 2.851 -0.106 - 1TET C16 18 3.811 2.906 -0.070 - 1TET C17 19 3.809 3.014 0.017 - 1TET C18 20 3.929 3.069 0.070 - 1TET C19 21 3.673 3.074 0.057 - 1TET N1 22 3.662 3.195 -0.023 - 1TET C20 23 3.660 3.095 0.206 - 1TET C21 24 4.050 3.147 0.428 - 1TET C22 25 3.938 3.117 0.515 - 1TET H1 26 3.855 2.808 0.403 - 1TET H2 27 4.056 2.850 0.256 - 1TET H3 28 4.280 3.068 -0.097 - 1TET H4 29 4.686 3.078 0.062 - 1TET H5 30 4.622 3.251 0.079 - 1TET H6 31 4.714 3.189 -0.070 - 1TET H7 32 4.540 3.124 0.237 - 1TET H8 33 4.340 3.098 0.391 - 1TET H9 34 4.145 2.843 -0.075 - 1TET H10 35 3.930 2.761 -0.167 - 1TET H11 36 3.713 2.876 -0.107 - 1TET H12 37 3.933 3.153 0.139 - 1TET H13 38 3.592 3.007 0.026 - 1TET H14 39 3.734 3.265 -0.007 - 1TET H15 40 3.669 3.001 0.260 - 1TET H16 41 3.565 3.141 0.238 - 1TET H17 42 3.736 3.163 0.245 - 1TET H18 43 4.103 3.242 0.433 - 1TET H19 44 3.900 3.188 0.588 - 2TET C23 45 3.583 3.215 -0.133 - 2TET O3 46 3.492 3.133 -0.151 - 2TET C24 47 3.597 3.316 -0.236 - 2TET C25 48 3.715 3.398 -0.236 - 2TET C26 49 3.732 3.500 -0.332 - 2TET C27 50 3.634 3.526 -0.427 - 2TET C28 51 3.657 3.635 -0.525 - 2TET C29 52 3.778 3.666 -0.599 - 2TET C30 53 3.779 3.778 -0.684 - 2TET C31 54 3.673 3.860 -0.697 - 2TET O4 55 3.692 3.963 -0.785 - 2TET C32 56 3.573 4.024 -0.833 - 2TET C33 57 3.556 3.835 -0.626 - 2TET C34 58 3.552 3.726 -0.542 - 2TET C35 59 3.902 3.581 -0.597 - 2TET C36 60 3.891 3.441 -0.608 - 2TET C37 61 4.003 3.367 -0.615 - 2TET C38 62 4.131 3.419 -0.617 - 2TET C39 63 4.151 3.558 -0.615 - 2TET C40 64 4.032 3.637 -0.604 - 2TET C41 65 4.291 3.616 -0.606 - 2TET N2 66 4.298 3.679 -0.481 - 2TET C42 67 4.304 3.715 -0.724 - 2TET C43 68 3.519 3.450 -0.424 - 2TET C44 69 3.499 3.349 -0.334 - 2TET H20 70 3.793 3.380 -0.163 - 2TET H21 71 3.824 3.557 -0.323 - 2TET H22 72 3.862 3.807 -0.748 - 2TET H23 73 3.514 3.945 -0.879 - 2TET H24 74 3.601 4.102 -0.905 - 2TET H25 75 3.524 4.083 -0.756 - 2TET H26 76 3.472 3.903 -0.622 - 2TET H27 77 3.466 3.718 -0.476 - 2TET H28 78 3.790 3.402 -0.610 - 2TET H29 79 3.993 3.259 -0.606 - 2TET H30 80 4.219 3.355 -0.618 - 2TET H31 81 4.049 3.745 -0.592 - 2TET H32 82 4.368 3.537 -0.613 - 2TET H33 83 4.210 3.711 -0.441 - 2TET H34 84 4.287 3.665 -0.819 - 2TET H35 85 4.406 3.756 -0.724 - 2TET H36 86 4.231 3.795 -0.718 - 2TET H37 87 3.445 3.468 -0.502 - 2TET H38 88 3.404 3.297 -0.343 - 3TET C45 89 4.414 3.703 -0.410 - 3TET O5 90 4.516 3.664 -0.465 - 3TET C46 91 4.403 3.766 -0.283 - 3TET C47 92 4.286 3.759 -0.203 - 3TET C48 93 4.280 3.817 -0.079 - 3TET C49 94 4.390 3.893 -0.033 - 3TET C50 95 4.385 3.940 0.107 - 3TET C51 96 4.338 3.868 0.217 - 3TET C52 97 4.350 3.928 0.344 - 3TET C53 98 4.404 4.059 0.365 - 3TET O6 99 4.403 4.109 0.494 - 3TET C54 100 4.402 4.254 0.516 - 3TET C55 101 4.452 4.126 0.252 - 3TET C56 102 4.444 4.068 0.131 - 3TET C57 103 4.297 3.733 0.216 - 3TET C58 104 4.382 3.633 0.169 - 3TET C59 105 4.340 3.498 0.158 - 3TET C60 106 4.212 3.462 0.202 - 3TET C61 107 4.123 3.558 0.254 - 3TET C62 108 4.167 3.694 0.259 - 3TET C63 109 3.991 3.513 0.301 - 3TET N3 110 3.883 3.577 0.223 - 3TET C64 111 3.971 3.552 0.449 - 3TET C65 112 4.501 3.902 -0.108 - 3TET C66 113 4.504 3.846 -0.236 - 3TET H39 114 4.200 3.701 -0.237 - 3TET H40 115 4.198 3.801 -0.009 - 3TET H41 116 4.311 3.876 0.430 - 3TET H42 117 4.487 4.305 0.469 - 3TET H43 118 4.394 4.275 0.623 - 3TET H44 119 4.315 4.300 0.470 - 3TET H45 120 4.493 4.227 0.255 - 3TET H46 121 4.470 4.123 0.041 - 3TET H47 122 4.482 3.659 0.135 - 3TET H48 123 4.408 3.421 0.121 - 3TET H49 124 4.184 3.357 0.208 - 3TET H50 125 4.097 3.773 0.285 - 3TET H51 126 3.983 3.404 0.292 - 3TET H52 127 3.865 3.676 0.232 - 3TET H53 128 3.987 3.658 0.465 - 3TET H54 129 4.035 3.502 0.522 - 3TET H55 130 3.866 3.527 0.469 - 3TET H56 131 4.588 3.952 -0.067 - 3TET H57 132 4.589 3.864 -0.301 - 4TET C67 133 3.809 3.513 0.128 - 4TET O7 134 3.827 3.395 0.106 - 4TET C68 135 3.700 3.590 0.058 - 4TET C69 136 3.711 3.723 0.013 - 4TET C70 137 3.608 3.783 -0.065 - 4TET C71 138 3.490 3.723 -0.073 - 4TET C72 139 3.389 3.791 -0.159 - 4TET C73 140 3.367 3.930 -0.150 - 4TET C74 141 3.268 3.980 -0.238 - 4TET C75 142 3.192 3.901 -0.325 - 4TET O8 143 3.095 3.960 -0.393 - 4TET C76 144 2.986 3.888 -0.456 - 4TET C77 145 3.215 3.761 -0.327 - 4TET C78 146 3.312 3.707 -0.247 - 4TET C79 147 3.431 4.025 -0.066 - 4TET C80 148 3.475 4.147 -0.129 - 4TET C81 149 3.544 4.236 -0.054 - 4TET C82 150 3.564 4.212 0.078 - 4TET C83 151 3.519 4.100 0.150 - 4TET C84 152 3.456 4.000 0.073 - 4TET C85 153 3.552 4.075 0.295 - 4TET N4 154 3.650 3.970 0.310 - 4TET C86 155 3.438 4.035 0.388 - 4TET C87 156 3.473 3.598 -0.018 - 4TET C88 157 3.578 3.530 0.050 - 4TET H58 158 3.806 3.777 0.022 - 4TET H59 159 3.638 3.879 -0.106 - 4TET H60 160 3.253 4.088 -0.236 - 4TET H61 161 2.916 3.960 -0.500 - 4TET H62 162 2.940 3.820 -0.382 - 4TET H63 163 3.027 3.841 -0.545 - 4TET H64 164 3.160 3.700 -0.397 - 4TET H65 165 3.327 3.599 -0.247 - 4TET H66 166 3.462 4.167 -0.234 - 4TET H67 167 3.575 4.329 -0.102 - 4TET H68 168 3.624 4.289 0.124 - 4TET H69 169 3.424 3.910 0.123 - 4TET H70 170 3.589 4.173 0.326 - 4TET H71 171 3.622 3.872 0.311 - 4TET H72 172 3.410 3.930 0.387 - 4TET H73 173 3.346 4.091 0.366 - 4TET H74 174 3.463 4.062 0.492 - 4TET H75 175 3.380 3.544 -0.036 - 4TET H76 176 3.559 3.431 0.091 - 5CAP C89 177 3.600 3.067 0.757 - 5CAP O9 178 3.693 3.080 0.652 - 5CAP H77 179 3.649 3.017 0.842 - 5CAP H78 180 3.517 3.004 0.722 - 5CAP H79 181 3.564 3.165 0.789 - 6CAP C90 182 4.027 4.124 0.305 - 6CAP C91 183 3.952 4.113 0.168 - 6CAP C92 184 4.022 4.022 0.069 - 6CAP C93 185 3.939 4.255 0.112 - 6CAP O10 186 3.815 4.075 0.190 - 6CAP C94 187 3.777 3.970 0.257 - 6CAP O11 188 3.845 3.869 0.285 - 6CAP H80 189 4.034 4.026 0.355 - 6CAP H81 190 3.986 4.196 0.377 - 6CAP H82 191 4.128 4.158 0.283 - 6CAP H83 192 3.960 3.984 -0.013 - 6CAP H84 193 4.069 3.936 0.118 - 6CAP H85 194 4.104 4.073 0.017 - 6CAP H86 195 3.894 4.319 0.189 - 6CAP H87 196 4.037 4.298 0.088 - 6CAP H88 197 3.878 4.262 0.022 - 4.31706 4.31706 4.31706 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180400.0 - 197 - 1TET C1 1 3.848 2.856 0.679 - 1TET O1 2 3.752 2.790 0.712 - 1TET C2 3 3.923 2.804 0.561 - 1TET C3 4 3.889 2.692 0.487 - 1TET C4 5 3.967 2.647 0.377 - 1TET C5 6 4.080 2.714 0.345 - 1TET C6 7 4.159 2.680 0.225 - 1TET C7 8 4.195 2.785 0.128 - 1TET C8 9 4.280 2.747 0.022 - 1TET C9 10 4.331 2.621 0.006 - 1TET O2 11 4.409 2.598 -0.105 - 1TET C10 12 4.501 2.490 -0.102 - 1TET C11 13 4.291 2.517 0.099 - 1TET C12 14 4.208 2.555 0.207 - 1TET C13 15 4.153 2.930 0.128 - 1TET C14 16 4.239 3.033 0.091 - 1TET C15 17 4.188 3.161 0.087 - 1TET C16 18 4.051 3.193 0.102 - 1TET C17 19 3.967 3.088 0.124 - 1TET C18 20 4.017 2.954 0.140 - 1TET C19 21 3.816 3.119 0.146 - 1TET N1 22 3.769 3.197 0.031 - 1TET C20 23 3.802 3.191 0.280 - 1TET C21 24 4.114 2.831 0.420 - 1TET C22 25 4.037 2.877 0.525 - 1TET H1 26 3.795 2.642 0.507 - 1TET H2 27 3.938 2.555 0.326 - 1TET H3 28 4.309 2.819 -0.054 - 1TET H4 29 4.448 2.397 -0.078 - 1TET H5 30 4.575 2.503 -0.023 - 1TET H6 31 4.551 2.484 -0.200 - 1TET H7 32 4.325 2.413 0.102 - 1TET H8 33 4.186 2.484 0.287 - 1TET H9 34 4.344 3.020 0.066 - 1TET H10 35 4.266 3.235 0.076 - 1TET H11 36 4.004 3.291 0.097 - 1TET H12 37 3.957 2.865 0.158 - 1TET H13 38 3.769 3.021 0.160 - 1TET H14 39 3.797 3.294 0.016 - 1TET H15 40 3.831 3.129 0.365 - 1TET H16 41 3.702 3.227 0.302 - 1TET H17 42 3.863 3.282 0.284 - 1TET H18 43 4.203 2.885 0.390 - 1TET H19 44 4.055 2.970 0.577 - 2TET C23 45 3.682 3.143 -0.070 - 2TET O3 46 3.627 3.033 -0.054 - 2TET C24 47 3.654 3.228 -0.193 - 2TET C25 48 3.731 3.347 -0.223 - 2TET C26 49 3.697 3.436 -0.326 - 2TET C27 50 3.601 3.403 -0.414 - 2TET C28 51 3.571 3.487 -0.531 - 2TET C29 52 3.665 3.530 -0.631 - 2TET C30 53 3.629 3.617 -0.729 - 2TET C31 54 3.495 3.668 -0.727 - 2TET O4 55 3.444 3.761 -0.818 - 2TET C32 56 3.533 3.832 -0.901 - 2TET C33 57 3.403 3.627 -0.633 - 2TET C34 58 3.443 3.538 -0.533 - 2TET C35 59 3.808 3.487 -0.635 - 2TET C36 60 3.847 3.351 -0.623 - 2TET C37 61 3.980 3.316 -0.620 - 2TET C38 62 4.080 3.412 -0.619 - 2TET C39 63 4.048 3.549 -0.628 - 2TET C40 64 3.911 3.583 -0.640 - 2TET C41 65 4.157 3.660 -0.638 - 2TET N2 66 4.160 3.745 -0.523 - 2TET C42 67 4.149 3.743 -0.770 - 2TET C43 68 3.528 3.285 -0.388 - 2TET C44 69 3.556 3.199 -0.280 - 2TET H20 70 3.819 3.379 -0.168 - 2TET H21 71 3.763 3.519 -0.350 - 2TET H22 72 3.701 3.643 -0.807 - 2TET H23 73 3.575 3.764 -0.976 - 2TET H24 74 3.614 3.873 -0.839 - 2TET H25 75 3.488 3.919 -0.949 - 2TET H26 76 3.305 3.669 -0.652 - 2TET H27 77 3.384 3.501 -0.450 - 2TET H28 78 3.766 3.280 -0.616 - 2TET H29 79 4.006 3.211 -0.607 - 2TET H30 80 4.183 3.380 -0.618 - 2TET H31 81 3.891 3.691 -0.640 - 2TET H32 82 4.250 3.606 -0.653 - 2TET H33 83 4.076 3.750 -0.466 - 2TET H34 84 4.156 3.676 -0.855 - 2TET H35 85 4.232 3.814 -0.770 - 2TET H36 86 4.055 3.798 -0.768 - 2TET H37 87 3.445 3.257 -0.451 - 2TET H38 88 3.484 3.122 -0.255 - 3TET C45 89 4.274 3.806 -0.472 - 3TET O5 90 4.371 3.805 -0.549 - 3TET C46 91 4.283 3.886 -0.350 - 3TET C47 92 4.177 3.882 -0.260 - 3TET C48 93 4.189 3.939 -0.132 - 3TET C49 94 4.306 4.012 -0.097 - 3TET C50 95 4.316 4.074 0.038 - 3TET C51 96 4.278 4.009 0.158 - 3TET C52 97 4.265 4.082 0.275 - 3TET C53 98 4.286 4.221 0.273 - 3TET O6 99 4.273 4.276 0.398 - 3TET C54 100 4.337 4.405 0.424 - 3TET C55 101 4.326 4.284 0.159 - 3TET C56 102 4.338 4.212 0.042 - 3TET C57 103 4.257 3.863 0.160 - 3TET C58 104 4.363 3.781 0.115 - 3TET C59 105 4.338 3.644 0.104 - 3TET C60 106 4.215 3.592 0.149 - 3TET C61 107 4.120 3.673 0.209 - 3TET C62 108 4.136 3.808 0.208 - 3TET C63 109 3.992 3.613 0.268 - 3TET N3 110 3.871 3.677 0.220 - 3TET C64 111 3.983 3.629 0.418 - 3TET C65 112 4.405 4.034 -0.197 - 3TET C66 113 4.390 3.972 -0.324 - 3TET H39 114 4.091 3.818 -0.277 - 3TET H40 115 4.108 3.942 -0.060 - 3TET H41 116 4.232 4.033 0.367 - 3TET H42 117 4.446 4.399 0.414 - 3TET H43 118 4.318 4.431 0.529 - 3TET H44 119 4.303 4.485 0.358 - 3TET H45 120 4.342 4.391 0.152 - 3TET H46 121 4.350 4.268 -0.051 - 3TET H47 122 4.451 3.825 0.068 - 3TET H48 123 4.415 3.585 0.056 - 3TET H49 124 4.207 3.484 0.141 - 3TET H50 125 4.061 3.875 0.248 - 3TET H51 126 3.988 3.508 0.243 - 3TET H52 127 3.856 3.776 0.240 - 3TET H53 128 3.966 3.733 0.446 - 3TET H54 129 4.076 3.594 0.464 - 3TET H55 130 3.907 3.563 0.462 - 3TET H56 131 4.493 4.094 -0.183 - 3TET H57 132 4.468 3.998 -0.396 - 4TET C67 133 3.800 3.621 0.115 - 4TET O7 134 3.797 3.497 0.100 - 4TET C68 135 3.731 3.711 0.020 - 4TET C69 136 3.620 3.659 -0.051 - 4TET C70 137 3.548 3.746 -0.143 - 4TET C71 138 3.598 3.876 -0.175 - 4TET C72 139 3.527 3.961 -0.275 - 4TET C73 140 3.510 4.102 -0.262 - 4TET C74 141 3.457 4.175 -0.373 - 4TET C75 142 3.425 4.111 -0.487 - 4TET O8 143 3.374 4.193 -0.585 - 4TET C76 144 3.435 4.171 -0.715 - 4TET C77 145 3.452 3.974 -0.499 - 4TET C78 146 3.493 3.895 -0.390 - 4TET C79 147 3.544 4.176 -0.135 - 4TET C80 148 3.606 4.306 -0.133 - 4TET C81 149 3.621 4.378 -0.015 - 4TET C82 150 3.579 4.325 0.105 - 4TET C83 151 3.519 4.196 0.110 - 4TET C84 152 3.499 4.124 -0.011 - 4TET C85 153 3.490 4.131 0.240 - 4TET N4 154 3.590 4.031 0.267 - 4TET C86 155 3.357 4.065 0.239 - 4TET C87 156 3.717 3.916 -0.107 - 4TET C88 157 3.778 3.839 -0.007 - 4TET H58 158 3.580 3.561 -0.037 - 4TET H59 159 3.457 3.713 -0.191 - 4TET H60 160 3.428 4.277 -0.355 - 4TET H61 161 3.455 4.066 -0.741 - 4TET H62 162 3.531 4.222 -0.717 - 4TET H63 163 3.370 4.210 -0.794 - 4TET H64 164 3.422 3.921 -0.589 - 4TET H65 165 3.501 3.787 -0.393 - 4TET H66 166 3.652 4.337 -0.227 - 4TET H67 167 3.659 4.480 -0.026 - 4TET H68 168 3.603 4.371 0.201 - 4TET H69 169 3.456 4.025 -0.014 - 4TET H70 170 3.492 4.206 0.320 - 4TET H71 171 3.574 3.937 0.231 - 4TET H72 172 3.275 4.120 0.190 - 4TET H73 173 3.320 4.030 0.336 - 4TET H74 174 3.366 3.972 0.182 - 4TET H75 175 3.759 4.012 -0.132 - 4TET H76 176 3.863 3.885 0.042 - 5CAP C89 177 3.826 3.013 0.858 - 5CAP O9 178 3.894 2.969 0.742 - 5CAP H77 179 3.836 2.939 0.938 - 5CAP H78 180 3.720 3.030 0.838 - 5CAP H79 181 3.854 3.115 0.888 - 6CAP C90 182 3.793 4.296 0.595 - 6CAP C91 183 3.820 4.164 0.522 - 6CAP C92 184 3.828 4.047 0.623 - 6CAP C93 185 3.946 4.184 0.451 - 6CAP O10 186 3.701 4.143 0.437 - 6CAP C94 187 3.698 4.041 0.350 - 6CAP O11 188 3.783 3.950 0.337 - 6CAP H80 189 3.876 4.322 0.660 - 6CAP H81 190 3.704 4.283 0.659 - 6CAP H82 191 3.782 4.379 0.525 - 6CAP H83 192 3.851 3.949 0.580 - 6CAP H84 193 3.735 4.041 0.679 - 6CAP H85 194 3.914 4.069 0.687 - 6CAP H86 195 3.949 4.273 0.387 - 6CAP H87 196 4.024 4.204 0.525 - 6CAP H88 197 3.979 4.100 0.389 - 4.32176 4.32176 4.32176 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 181000.0 - 197 - 1TET C1 1 3.829 3.035 0.679 - 1TET O1 2 3.746 2.970 0.748 - 1TET C2 3 3.921 2.950 0.590 - 1TET C3 4 3.914 2.809 0.580 - 1TET C4 5 3.997 2.741 0.493 - 1TET C5 6 4.097 2.807 0.419 - 1TET C6 7 4.180 2.733 0.316 - 1TET C7 8 4.209 2.779 0.185 - 1TET C8 9 4.286 2.695 0.096 - 1TET C9 10 4.348 2.577 0.138 - 1TET O2 11 4.436 2.511 0.055 - 1TET C10 12 4.516 2.401 0.102 - 1TET C11 13 4.312 2.530 0.259 - 1TET C12 14 4.236 2.609 0.349 - 1TET C13 15 4.156 2.906 0.122 - 1TET C14 16 4.246 2.989 0.048 - 1TET C15 17 4.202 3.115 -0.003 - 1TET C16 18 4.070 3.162 0.024 - 1TET C17 19 3.986 3.083 0.092 - 1TET C18 20 4.026 2.955 0.144 - 1TET C19 21 3.838 3.120 0.096 - 1TET N1 22 3.795 3.203 -0.014 - 1TET C20 23 3.801 3.189 0.229 - 1TET C21 24 4.110 2.944 0.437 - 1TET C22 25 4.025 3.016 0.519 - 1TET H1 26 3.828 2.758 0.623 - 1TET H2 27 3.985 2.636 0.472 - 1TET H3 28 4.302 2.736 -0.003 - 1TET H4 29 4.561 2.429 0.198 - 1TET H5 30 4.595 2.381 0.030 - 1TET H6 31 4.452 2.312 0.113 - 1TET H7 32 4.362 2.443 0.299 - 1TET H8 33 4.217 2.568 0.448 - 1TET H9 34 4.345 2.957 0.017 - 1TET H10 35 4.265 3.180 -0.063 - 1TET H11 36 4.030 3.254 -0.019 - 1TET H12 37 3.948 2.895 0.190 - 1TET H13 38 3.778 3.029 0.108 - 1TET H14 39 3.800 3.303 0.006 - 1TET H15 40 3.845 3.288 0.236 - 1TET H16 41 3.836 3.123 0.309 - 1TET H17 42 3.691 3.191 0.238 - 1TET H18 43 4.189 2.999 0.386 - 1TET H19 44 4.044 3.121 0.536 - 2TET C23 45 3.719 3.165 -0.121 - 2TET O3 46 3.675 3.050 -0.124 - 2TET C24 47 3.687 3.269 -0.224 - 2TET C25 48 3.763 3.388 -0.244 - 2TET C26 49 3.732 3.486 -0.341 - 2TET C27 50 3.623 3.463 -0.428 - 2TET C28 51 3.590 3.556 -0.537 - 2TET C29 52 3.685 3.605 -0.634 - 2TET C30 53 3.644 3.686 -0.738 - 2TET C31 54 3.514 3.719 -0.750 - 2TET O4 55 3.482 3.801 -0.857 - 2TET C32 56 3.357 3.777 -0.924 - 2TET C33 57 3.413 3.674 -0.660 - 2TET C34 58 3.458 3.591 -0.553 - 2TET C35 59 3.830 3.571 -0.627 - 2TET C36 60 3.878 3.440 -0.597 - 2TET C37 61 4.022 3.413 -0.612 - 2TET C38 62 4.103 3.518 -0.650 - 2TET C39 63 4.053 3.648 -0.672 - 2TET C40 64 3.920 3.670 -0.661 - 2TET C41 65 4.153 3.756 -0.709 - 2TET N2 66 4.177 3.830 -0.583 - 2TET C42 67 4.115 3.853 -0.820 - 2TET C43 68 3.539 3.349 -0.406 - 2TET C44 69 3.574 3.256 -0.308 - 2TET H20 70 3.854 3.400 -0.187 - 2TET H21 71 3.791 3.576 -0.342 - 2TET H22 72 3.707 3.724 -0.817 - 2TET H23 73 3.283 3.852 -0.897 - 2TET H24 74 3.313 3.679 -0.910 - 2TET H25 75 3.376 3.784 -1.032 - 2TET H26 76 3.307 3.690 -0.672 - 2TET H27 77 3.377 3.550 -0.492 - 2TET H28 78 3.813 3.356 -0.581 - 2TET H29 79 4.060 3.316 -0.587 - 2TET H30 80 4.209 3.493 -0.658 - 2TET H31 81 3.885 3.772 -0.675 - 2TET H32 82 4.242 3.704 -0.745 - 2TET H33 83 4.097 3.843 -0.520 - 2TET H34 84 4.196 3.921 -0.846 - 2TET H35 85 4.020 3.904 -0.797 - 2TET H36 86 4.101 3.792 -0.909 - 2TET H37 87 3.456 3.326 -0.472 - 2TET H38 88 3.516 3.164 -0.298 - 3TET C45 89 4.302 3.849 -0.525 - 3TET O5 90 4.402 3.807 -0.587 - 3TET C46 91 4.312 3.895 -0.385 - 3TET C47 92 4.203 3.900 -0.295 - 3TET C48 93 4.216 3.942 -0.162 - 3TET C49 94 4.336 3.996 -0.115 - 3TET C50 95 4.344 4.054 0.025 - 3TET C51 96 4.301 3.978 0.139 - 3TET C52 97 4.293 4.047 0.265 - 3TET C53 98 4.322 4.186 0.273 - 3TET O6 99 4.317 4.258 0.392 - 3TET C54 100 4.316 4.182 0.512 - 3TET C55 101 4.363 4.259 0.161 - 3TET C56 102 4.381 4.188 0.044 - 3TET C57 103 4.278 3.835 0.141 - 3TET C58 104 4.369 3.749 0.079 - 3TET C59 105 4.333 3.618 0.060 - 3TET C60 106 4.217 3.561 0.113 - 3TET C61 107 4.129 3.642 0.185 - 3TET C62 108 4.164 3.777 0.201 - 3TET C63 109 4.000 3.590 0.229 - 3TET N3 110 3.896 3.663 0.160 - 3TET C64 111 3.984 3.598 0.381 - 3TET C65 112 4.447 4.009 -0.207 - 3TET C66 113 4.432 3.946 -0.336 - 3TET H39 114 4.105 3.864 -0.327 - 3TET H40 115 4.134 3.945 -0.091 - 3TET H41 116 4.260 3.998 0.355 - 3TET H42 117 4.406 4.121 0.525 - 3TET H43 118 4.228 4.116 0.522 - 3TET H44 119 4.318 4.261 0.588 - 3TET H45 120 4.385 4.365 0.173 - 3TET H46 121 4.419 4.248 -0.039 - 3TET H47 122 4.460 3.791 0.038 - 3TET H48 123 4.397 3.554 -0.001 - 3TET H49 124 4.197 3.457 0.089 - 3TET H50 125 4.095 3.841 0.255 - 3TET H51 126 3.998 3.484 0.200 - 3TET H52 127 3.880 3.756 0.198 - 3TET H53 128 3.920 3.520 0.425 - 3TET H54 129 3.945 3.696 0.409 - 3TET H55 130 4.081 3.590 0.430 - 3TET H56 131 4.538 4.051 -0.168 - 3TET H57 132 4.519 3.944 -0.402 - 4TET C67 133 3.805 3.611 0.069 - 4TET O7 134 3.792 3.489 0.056 - 4TET C68 135 3.734 3.707 -0.017 - 4TET C69 136 3.621 3.670 -0.088 - 4TET C70 137 3.558 3.756 -0.179 - 4TET C71 138 3.607 3.888 -0.195 - 4TET C72 139 3.536 3.976 -0.286 - 4TET C73 140 3.485 4.103 -0.253 - 4TET C74 141 3.418 4.175 -0.357 - 4TET C75 142 3.401 4.127 -0.485 - 4TET O8 143 3.323 4.212 -0.564 - 4TET C76 144 3.298 4.163 -0.694 - 4TET C77 145 3.453 4.001 -0.517 - 4TET C78 146 3.516 3.930 -0.419 - 4TET C79 147 3.514 4.174 -0.125 - 4TET C80 148 3.547 4.310 -0.135 - 4TET C81 149 3.567 4.386 -0.018 - 4TET C82 150 3.564 4.324 0.106 - 4TET C83 151 3.534 4.183 0.114 - 4TET C84 152 3.507 4.110 -0.000 - 4TET C85 153 3.543 4.105 0.247 - 4TET N4 154 3.642 4.013 0.230 - 4TET C86 155 3.414 4.036 0.285 - 4TET C87 156 3.724 3.925 -0.127 - 4TET C88 157 3.787 3.836 -0.043 - 4TET H58 158 3.581 3.570 -0.076 - 4TET H59 159 3.470 3.726 -0.233 - 4TET H60 160 3.379 4.272 -0.332 - 4TET H61 161 3.258 4.246 -0.756 - 4TET H62 162 3.219 4.088 -0.684 - 4TET H63 163 3.382 4.119 -0.748 - 4TET H64 164 3.436 3.952 -0.612 - 4TET H65 165 3.555 3.831 -0.442 - 4TET H66 166 3.562 4.350 -0.235 - 4TET H67 167 3.597 4.490 -0.034 - 4TET H68 168 3.581 4.379 0.198 - 4TET H69 169 3.495 4.002 -0.000 - 4TET H70 170 3.561 4.181 0.325 - 4TET H71 171 3.677 3.994 0.137 - 4TET H72 172 3.439 3.983 0.377 - 4TET H73 173 3.387 3.960 0.210 - 4TET H74 174 3.331 4.106 0.296 - 4TET H75 175 3.764 4.025 -0.144 - 4TET H76 176 3.866 3.878 0.019 - 5CAP C89 177 3.754 3.238 0.767 - 5CAP O9 178 3.855 3.170 0.687 - 5CAP H77 179 3.768 3.348 0.763 - 5CAP H78 180 3.758 3.207 0.872 - 5CAP H79 181 3.654 3.220 0.728 - 6CAP C90 182 3.780 4.102 0.663 - 6CAP C91 183 3.805 3.994 0.559 - 6CAP C92 184 3.763 3.855 0.620 - 6CAP C93 185 3.961 4.000 0.548 - 6CAP O10 186 3.731 4.046 0.450 - 6CAP C94 187 3.737 3.982 0.328 - 6CAP O11 188 3.831 3.918 0.285 - 6CAP H80 189 3.817 4.199 0.630 - 6CAP H81 190 3.831 4.071 0.755 - 6CAP H82 191 3.675 4.115 0.693 - 6CAP H83 192 3.655 3.857 0.639 - 6CAP H84 193 3.810 3.837 0.716 - 6CAP H85 194 3.784 3.766 0.561 - 6CAP H86 195 3.987 3.918 0.479 - 6CAP H87 196 3.993 4.092 0.498 - 6CAP H88 197 4.017 3.990 0.641 - 4.32755 4.32755 4.32755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 181600.0 - 197 - 1TET C1 1 3.951 2.856 0.779 - 1TET O1 2 3.858 2.794 0.831 - 1TET C2 3 3.995 2.815 0.646 - 1TET C3 4 3.942 2.697 0.589 - 1TET C4 5 3.982 2.664 0.455 - 1TET C5 6 4.075 2.744 0.383 - 1TET C6 7 4.130 2.695 0.256 - 1TET C7 8 4.141 2.762 0.132 - 1TET C8 9 4.191 2.694 0.020 - 1TET C9 10 4.227 2.559 0.023 - 1TET O2 11 4.270 2.507 -0.097 - 1TET C10 12 4.390 2.425 -0.091 - 1TET C11 13 4.228 2.497 0.144 - 1TET C12 14 4.180 2.562 0.260 - 1TET C13 15 4.098 2.907 0.112 - 1TET C14 16 4.200 2.995 0.083 - 1TET C15 17 4.169 3.130 0.061 - 1TET C16 18 4.041 3.177 0.081 - 1TET C17 19 3.941 3.085 0.110 - 1TET C18 20 3.965 2.949 0.121 - 1TET C19 21 3.797 3.133 0.128 - 1TET N1 22 3.753 3.218 0.018 - 1TET C20 23 3.778 3.211 0.259 - 1TET C21 24 4.134 2.852 0.458 - 1TET C22 25 4.098 2.887 0.582 - 1TET H1 26 3.866 2.638 0.639 - 1TET H2 27 3.948 2.575 0.404 - 1TET H3 28 4.212 2.745 -0.073 - 1TET H4 29 4.474 2.477 -0.045 - 1TET H5 30 4.419 2.400 -0.193 - 1TET H6 31 4.370 2.330 -0.039 - 1TET H7 32 4.266 2.395 0.152 - 1TET H8 33 4.188 2.504 0.351 - 1TET H9 34 4.303 2.966 0.075 - 1TET H10 35 4.241 3.210 0.042 - 1TET H11 36 4.015 3.282 0.072 - 1TET H12 37 3.886 2.877 0.138 - 1TET H13 38 3.728 3.049 0.127 - 1TET H14 39 3.744 3.318 0.037 - 1TET H15 40 3.861 3.282 0.267 - 1TET H16 41 3.785 3.133 0.335 - 1TET H17 42 3.685 3.267 0.267 - 1TET H18 43 4.219 2.899 0.411 - 1TET H19 44 4.135 2.981 0.624 - 2TET C23 45 3.711 3.176 -0.102 - 2TET O3 46 3.699 3.058 -0.130 - 2TET C24 47 3.680 3.270 -0.214 - 2TET C25 48 3.740 3.395 -0.217 - 2TET C26 49 3.712 3.486 -0.322 - 2TET C27 50 3.652 3.446 -0.439 - 2TET C28 51 3.637 3.538 -0.557 - 2TET C29 52 3.737 3.572 -0.646 - 2TET C30 53 3.705 3.650 -0.758 - 2TET C31 54 3.573 3.702 -0.779 - 2TET O4 55 3.531 3.785 -0.885 - 2TET C32 56 3.614 3.809 -0.995 - 2TET C33 57 3.476 3.665 -0.694 - 2TET C34 58 3.510 3.581 -0.585 - 2TET C35 59 3.881 3.532 -0.640 - 2TET C36 60 3.929 3.410 -0.593 - 2TET C37 61 4.065 3.376 -0.587 - 2TET C38 62 4.159 3.471 -0.618 - 2TET C39 63 4.115 3.600 -0.661 - 2TET C40 64 3.980 3.631 -0.667 - 2TET C41 65 4.224 3.700 -0.682 - 2TET N2 66 4.218 3.789 -0.566 - 2TET C42 67 4.209 3.778 -0.820 - 2TET C43 68 3.595 3.317 -0.443 - 2TET C44 69 3.610 3.231 -0.334 - 2TET H20 70 3.795 3.429 -0.130 - 2TET H21 71 3.760 3.584 -0.320 - 2TET H22 72 3.777 3.676 -0.836 - 2TET H23 73 3.561 3.874 -1.066 - 2TET H24 74 3.642 3.715 -1.045 - 2TET H25 75 3.704 3.865 -0.969 - 2TET H26 76 3.374 3.701 -0.699 - 2TET H27 77 3.429 3.559 -0.516 - 2TET H28 78 3.860 3.333 -0.561 - 2TET H29 79 4.099 3.280 -0.549 - 2TET H30 80 4.264 3.448 -0.607 - 2TET H31 81 3.956 3.733 -0.692 - 2TET H32 82 4.320 3.648 -0.689 - 2TET H33 83 4.135 3.782 -0.507 - 2TET H34 84 4.267 3.870 -0.822 - 2TET H35 85 4.102 3.804 -0.820 - 2TET H36 86 4.233 3.720 -0.908 - 2TET H37 87 3.549 3.281 -0.535 - 2TET H38 88 3.570 3.131 -0.344 - 3TET C45 89 4.325 3.866 -0.514 - 3TET O5 90 4.430 3.877 -0.573 - 3TET C46 91 4.310 3.927 -0.380 - 3TET C47 92 4.191 3.918 -0.302 - 3TET C48 93 4.202 3.966 -0.168 - 3TET C49 94 4.319 4.026 -0.118 - 3TET C50 95 4.310 4.080 0.022 - 3TET C51 96 4.266 4.000 0.132 - 3TET C52 97 4.253 4.067 0.254 - 3TET C53 98 4.283 4.204 0.273 - 3TET O6 99 4.262 4.260 0.399 - 3TET C54 100 4.265 4.403 0.409 - 3TET C55 101 4.345 4.272 0.169 - 3TET C56 102 4.350 4.213 0.044 - 3TET C57 103 4.230 3.852 0.128 - 3TET C58 104 4.316 3.765 0.062 - 3TET C59 105 4.299 3.628 0.070 - 3TET C60 106 4.184 3.575 0.134 - 3TET C61 107 4.081 3.660 0.189 - 3TET C62 108 4.104 3.802 0.179 - 3TET C63 109 3.960 3.612 0.253 - 3TET N3 110 3.846 3.677 0.190 - 3TET C64 111 3.956 3.630 0.401 - 3TET C65 112 4.428 4.045 -0.196 - 3TET C66 113 4.426 3.996 -0.328 - 3TET H39 114 4.106 3.868 -0.345 - 3TET H40 115 4.118 3.940 -0.105 - 3TET H41 116 4.214 4.026 0.347 - 3TET H42 117 4.235 4.430 0.510 - 3TET H43 118 4.188 4.448 0.347 - 3TET H44 119 4.363 4.444 0.387 - 3TET H45 120 4.379 4.376 0.175 - 3TET H46 121 4.384 4.267 -0.043 - 3TET H47 122 4.405 3.812 0.018 - 3TET H48 123 4.379 3.563 0.033 - 3TET H49 124 4.180 3.467 0.138 - 3TET H50 125 4.028 3.866 0.222 - 3TET H51 126 3.961 3.504 0.233 - 3TET H52 127 3.839 3.779 0.201 - 3TET H53 128 3.861 3.591 0.439 - 3TET H54 129 3.962 3.735 0.429 - 3TET H55 130 4.037 3.576 0.451 - 3TET H56 131 4.518 4.095 -0.165 - 3TET H57 132 4.515 4.010 -0.389 - 4TET C67 133 3.753 3.618 0.105 - 4TET O7 134 3.758 3.500 0.093 - 4TET C68 135 3.681 3.699 0.008 - 4TET C69 136 3.559 3.654 -0.043 - 4TET C70 137 3.488 3.743 -0.128 - 4TET C71 138 3.549 3.865 -0.170 - 4TET C72 139 3.480 3.955 -0.269 - 4TET C73 140 3.449 4.085 -0.250 - 4TET C74 141 3.380 4.154 -0.351 - 4TET C75 142 3.329 4.088 -0.466 - 4TET O8 143 3.272 4.171 -0.558 - 4TET C76 144 3.194 4.099 -0.654 - 4TET C77 145 3.369 3.957 -0.483 - 4TET C78 146 3.446 3.890 -0.391 - 4TET C79 147 3.508 4.174 -0.142 - 4TET C80 148 3.579 4.295 -0.170 - 4TET C81 149 3.633 4.372 -0.069 - 4TET C82 150 3.627 4.336 0.059 - 4TET C83 151 3.560 4.219 0.097 - 4TET C84 152 3.508 4.142 -0.004 - 4TET C85 153 3.549 4.174 0.251 - 4TET N4 154 3.620 4.047 0.268 - 4TET C86 155 3.402 4.162 0.286 - 4TET C87 156 3.666 3.905 -0.115 - 4TET C88 157 3.738 3.818 -0.037 - 4TET H58 158 3.519 3.556 -0.019 - 4TET H59 159 3.393 3.710 -0.170 - 4TET H60 160 3.355 4.260 -0.334 - 4TET H61 161 3.250 4.043 -0.730 - 4TET H62 162 3.121 4.160 -0.710 - 4TET H63 163 3.129 4.024 -0.608 - 4TET H64 164 3.343 3.910 -0.578 - 4TET H65 165 3.472 3.787 -0.414 - 4TET H66 166 3.585 4.325 -0.275 - 4TET H67 167 3.696 4.457 -0.094 - 4TET H68 168 3.663 4.405 0.134 - 4TET H69 169 3.457 4.050 0.027 - 4TET H70 170 3.599 4.245 0.315 - 4TET H71 171 3.605 3.974 0.200 - 4TET H72 172 3.346 4.255 0.286 - 4TET H73 173 3.394 4.119 0.386 - 4TET H74 174 3.356 4.090 0.219 - 4TET H75 175 3.720 3.993 -0.151 - 4TET H76 176 3.840 3.844 -0.010 - 5CAP C89 177 3.971 2.993 0.974 - 5CAP O9 178 4.018 2.954 0.842 - 5CAP H77 179 4.026 3.084 0.995 - 5CAP H78 180 3.982 2.920 1.054 - 5CAP H79 181 3.863 3.015 0.969 - 6CAP C90 182 3.776 4.200 0.670 - 6CAP C91 183 3.820 4.094 0.567 - 6CAP C92 184 3.835 3.954 0.631 - 6CAP C93 185 3.957 4.127 0.511 - 6CAP O10 186 3.716 4.096 0.472 - 6CAP C94 187 3.704 4.014 0.366 - 6CAP O11 188 3.777 3.919 0.347 - 6CAP H80 189 3.773 4.301 0.628 - 6CAP H81 190 3.846 4.197 0.754 - 6CAP H82 191 3.675 4.179 0.704 - 6CAP H83 192 3.738 3.924 0.673 - 6CAP H84 193 3.900 3.968 0.719 - 6CAP H85 194 3.868 3.870 0.570 - 6CAP H86 195 3.952 4.233 0.481 - 6CAP H87 196 4.025 4.129 0.597 - 6CAP H88 197 3.992 4.062 0.430 - 4.31857 4.31857 4.31857 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182000.0 - 197 - 1TET C1 1 3.727 2.881 0.593 - 1TET O1 2 3.648 2.791 0.631 - 1TET C2 3 3.846 2.838 0.516 - 1TET C3 4 3.948 2.936 0.497 - 1TET C4 5 4.070 2.894 0.427 - 1TET C5 6 4.075 2.770 0.362 - 1TET C6 7 4.188 2.732 0.277 - 1TET C7 8 4.235 2.823 0.176 - 1TET C8 9 4.340 2.782 0.092 - 1TET C9 10 4.395 2.652 0.108 - 1TET O2 11 4.492 2.621 0.010 - 1TET C10 12 4.535 2.483 0.001 - 1TET C11 13 4.369 2.574 0.223 - 1TET C12 14 4.267 2.617 0.312 - 1TET C13 15 4.168 2.950 0.154 - 1TET C14 16 4.243 3.068 0.136 - 1TET C15 17 4.185 3.194 0.119 - 1TET C16 18 4.047 3.209 0.113 - 1TET C17 19 3.968 3.097 0.123 - 1TET C18 20 4.026 2.967 0.139 - 1TET C19 21 3.818 3.104 0.123 - 1TET N1 22 3.770 3.196 0.019 - 1TET C20 23 3.761 3.149 0.259 - 1TET C21 24 3.966 2.681 0.379 - 1TET C22 25 3.858 2.716 0.455 - 1TET H1 26 3.945 3.035 0.542 - 1TET H2 27 4.163 2.952 0.424 - 1TET H3 28 4.375 2.855 0.018 - 1TET H4 29 4.451 2.415 0.019 - 1TET H5 30 4.608 2.461 0.079 - 1TET H6 31 4.583 2.461 -0.094 - 1TET H7 32 4.419 2.481 0.246 - 1TET H8 33 4.245 2.558 0.400 - 1TET H9 34 4.351 3.063 0.145 - 1TET H10 35 4.256 3.274 0.098 - 1TET H11 36 4.008 3.309 0.101 - 1TET H12 37 3.967 2.876 0.135 - 1TET H13 38 3.782 3.002 0.104 - 1TET H14 39 3.772 3.296 0.040 - 1TET H15 40 3.790 3.249 0.294 - 1TET H16 41 3.789 3.075 0.335 - 1TET H17 42 3.651 3.142 0.259 - 1TET H18 43 3.965 2.588 0.322 - 1TET H19 44 3.779 2.643 0.464 - 2TET C23 45 3.707 3.159 -0.099 - 2TET O3 46 3.684 3.042 -0.118 - 2TET C24 47 3.689 3.259 -0.207 - 2TET C25 48 3.753 3.380 -0.222 - 2TET C26 49 3.744 3.466 -0.333 - 2TET C27 50 3.653 3.433 -0.440 - 2TET C28 51 3.629 3.526 -0.555 - 2TET C29 52 3.727 3.578 -0.639 - 2TET C30 53 3.681 3.673 -0.741 - 2TET C31 54 3.556 3.713 -0.758 - 2TET O4 55 3.523 3.810 -0.853 - 2TET C32 56 3.383 3.837 -0.885 - 2TET C33 57 3.458 3.666 -0.663 - 2TET C34 58 3.495 3.568 -0.568 - 2TET C35 59 3.869 3.535 -0.632 - 2TET C36 60 3.907 3.404 -0.617 - 2TET C37 61 4.039 3.360 -0.613 - 2TET C38 62 4.133 3.461 -0.629 - 2TET C39 63 4.104 3.595 -0.640 - 2TET C40 64 3.971 3.632 -0.637 - 2TET C41 65 4.213 3.701 -0.658 - 2TET N2 66 4.208 3.796 -0.546 - 2TET C42 67 4.191 3.775 -0.794 - 2TET C43 68 3.585 3.310 -0.429 - 2TET C44 69 3.606 3.223 -0.315 - 2TET H20 70 3.823 3.412 -0.144 - 2TET H21 71 3.809 3.549 -0.353 - 2TET H22 72 3.757 3.714 -0.808 - 2TET H23 73 3.385 3.901 -0.974 - 2TET H24 74 3.335 3.892 -0.804 - 2TET H25 75 3.318 3.750 -0.896 - 2TET H26 76 3.353 3.696 -0.665 - 2TET H27 77 3.424 3.523 -0.500 - 2TET H28 78 3.830 3.328 -0.612 - 2TET H29 79 4.062 3.255 -0.599 - 2TET H30 80 4.238 3.433 -0.636 - 2TET H31 81 3.947 3.737 -0.643 - 2TET H32 82 4.310 3.650 -0.659 - 2TET H33 83 4.123 3.803 -0.491 - 2TET H34 84 4.086 3.806 -0.801 - 2TET H35 85 4.216 3.707 -0.877 - 2TET H36 86 4.249 3.867 -0.798 - 2TET H37 87 3.518 3.278 -0.508 - 2TET H38 88 3.557 3.126 -0.319 - 3TET C45 89 4.327 3.842 -0.486 - 3TET O5 90 4.428 3.824 -0.546 - 3TET C46 91 4.313 3.903 -0.349 - 3TET C47 92 4.411 3.994 -0.306 - 3TET C48 93 4.414 4.048 -0.178 - 3TET C49 94 4.309 4.015 -0.087 - 3TET C50 95 4.318 4.063 0.056 - 3TET C51 96 4.294 3.977 0.167 - 3TET C52 97 4.301 4.027 0.295 - 3TET C53 98 4.329 4.160 0.324 - 3TET O6 99 4.345 4.206 0.453 - 3TET C54 100 4.465 4.274 0.478 - 3TET C55 101 4.342 4.248 0.217 - 3TET C56 102 4.335 4.199 0.083 - 3TET C57 103 4.260 3.834 0.161 - 3TET C58 104 4.352 3.744 0.117 - 3TET C59 105 4.327 3.605 0.114 - 3TET C60 106 4.210 3.562 0.172 - 3TET C61 107 4.118 3.647 0.223 - 3TET C62 108 4.139 3.789 0.220 - 3TET C63 109 3.993 3.588 0.284 - 3TET N3 110 3.870 3.651 0.230 - 3TET C64 111 3.987 3.603 0.432 - 3TET C65 112 4.205 3.936 -0.132 - 3TET C66 113 4.207 3.878 -0.260 - 3TET H39 114 4.488 4.016 -0.378 - 3TET H40 115 4.498 4.110 -0.146 - 3TET H41 116 4.295 3.957 0.378 - 3TET H42 117 4.547 4.236 0.417 - 3TET H43 118 4.497 4.263 0.582 - 3TET H44 119 4.445 4.379 0.452 - 3TET H45 120 4.373 4.349 0.238 - 3TET H46 121 4.358 4.269 0.003 - 3TET H47 122 4.446 3.766 0.069 - 3TET H48 123 4.404 3.543 0.069 - 3TET H49 124 4.200 3.454 0.170 - 3TET H50 125 4.073 3.862 0.265 - 3TET H51 126 3.991 3.481 0.263 - 3TET H52 127 3.856 3.752 0.243 - 3TET H53 128 3.965 3.705 0.464 - 3TET H54 129 4.087 3.575 0.470 - 3TET H55 130 3.914 3.532 0.472 - 3TET H56 131 4.128 3.908 -0.061 - 3TET H57 132 4.134 3.803 -0.291 - 4TET C67 133 3.788 3.595 0.135 - 4TET O7 134 3.790 3.478 0.112 - 4TET C68 135 3.711 3.681 0.041 - 4TET C69 136 3.597 3.632 -0.024 - 4TET C70 137 3.523 3.709 -0.109 - 4TET C71 138 3.556 3.845 -0.135 - 4TET C72 139 3.473 3.930 -0.222 - 4TET C73 140 3.438 4.062 -0.191 - 4TET C74 141 3.360 4.133 -0.290 - 4TET C75 142 3.324 4.079 -0.412 - 4TET O8 143 3.249 4.162 -0.493 - 4TET C76 144 3.239 4.133 -0.634 - 4TET C77 145 3.368 3.953 -0.447 - 4TET C78 146 3.445 3.882 -0.350 - 4TET C79 147 3.462 4.135 -0.062 - 4TET C80 148 3.502 4.272 -0.058 - 4TET C81 149 3.542 4.334 0.057 - 4TET C82 150 3.545 4.263 0.176 - 4TET C83 151 3.502 4.133 0.178 - 4TET C84 152 3.456 4.067 0.054 - 4TET C85 153 3.501 4.058 0.305 - 4TET N4 154 3.619 3.966 0.312 - 4TET C86 155 3.371 3.977 0.334 - 4TET C87 156 3.671 3.893 -0.069 - 4TET C88 157 3.743 3.814 0.021 - 4TET H58 158 3.559 3.530 -0.012 - 4TET H59 159 3.432 3.674 -0.156 - 4TET H60 160 3.326 4.232 -0.264 - 4TET H61 161 3.192 4.036 -0.652 - 4TET H62 162 3.335 4.132 -0.686 - 4TET H63 163 3.190 4.218 -0.682 - 4TET H64 164 3.340 3.918 -0.545 - 4TET H65 165 3.473 3.782 -0.381 - 4TET H66 166 3.512 4.334 -0.146 - 4TET H67 167 3.567 4.440 0.047 - 4TET H68 168 3.578 4.316 0.265 - 4TET H69 169 3.432 3.962 0.065 - 4TET H70 170 3.515 4.130 0.386 - 4TET H71 171 3.613 3.877 0.262 - 4TET H72 172 3.368 3.892 0.265 - 4TET H73 173 3.282 4.040 0.323 - 4TET H74 174 3.364 3.930 0.433 - 4TET H75 175 3.700 3.996 -0.090 - 4TET H76 176 3.824 3.863 0.073 - 5CAP C89 177 3.587 3.057 0.686 - 5CAP O9 178 3.707 3.018 0.613 - 5CAP H77 179 3.494 3.014 0.650 - 5CAP H78 180 3.577 3.165 0.682 - 5CAP H79 181 3.602 3.020 0.788 - 6CAP C90 182 3.884 4.351 0.369 - 6CAP C91 183 3.897 4.203 0.333 - 6CAP C92 184 4.001 4.145 0.432 - 6CAP C93 185 3.944 4.189 0.186 - 6CAP O10 186 3.770 4.140 0.365 - 6CAP C94 187 3.749 4.012 0.336 - 6CAP O11 188 3.829 3.922 0.323 - 6CAP H80 189 3.815 4.373 0.451 - 6CAP H81 190 3.841 4.408 0.285 - 6CAP H82 191 3.983 4.391 0.390 - 6CAP H83 192 3.955 4.127 0.529 - 6CAP H84 193 4.082 4.219 0.441 - 6CAP H85 194 4.043 4.054 0.388 - 6CAP H86 195 3.955 4.086 0.150 - 6CAP H87 196 3.873 4.240 0.121 - 6CAP H88 197 4.042 4.236 0.173 - 4.30359 4.30359 4.30359 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182400.0 - 197 - 1TET C1 1 3.764 2.983 0.681 - 1TET O1 2 3.655 2.930 0.714 - 1TET C2 3 3.853 2.912 0.594 - 1TET C3 4 3.976 2.970 0.555 - 1TET C4 5 4.058 2.910 0.460 - 1TET C5 6 4.025 2.783 0.401 - 1TET C6 7 4.119 2.713 0.312 - 1TET C7 8 4.194 2.771 0.206 - 1TET C8 9 4.292 2.691 0.142 - 1TET C9 10 4.315 2.555 0.170 - 1TET O2 11 4.411 2.488 0.101 - 1TET C10 12 4.472 2.373 0.170 - 1TET C11 13 4.234 2.501 0.266 - 1TET C12 14 4.136 2.575 0.331 - 1TET C13 15 4.163 2.907 0.157 - 1TET C14 16 4.259 2.978 0.089 - 1TET C15 17 4.233 3.109 0.045 - 1TET C16 18 4.106 3.161 0.058 - 1TET C17 19 4.001 3.079 0.099 - 1TET C18 20 4.030 2.955 0.152 - 1TET C19 21 3.860 3.131 0.092 - 1TET N1 22 3.837 3.211 -0.029 - 1TET C20 23 3.832 3.205 0.216 - 1TET C21 24 3.906 2.725 0.440 - 1TET C22 25 3.823 2.787 0.534 - 1TET H1 26 4.011 3.055 0.611 - 1TET H2 27 4.154 2.956 0.440 - 1TET H3 28 4.351 2.738 0.064 - 1TET H4 29 4.526 2.403 0.260 - 1TET H5 30 4.556 2.341 0.108 - 1TET H6 31 4.400 2.292 0.182 - 1TET H7 32 4.243 2.400 0.304 - 1TET H8 33 4.074 2.523 0.404 - 1TET H9 34 4.363 2.949 0.090 - 1TET H10 35 4.313 3.167 0.003 - 1TET H11 36 4.093 3.261 0.017 - 1TET H12 37 3.945 2.895 0.183 - 1TET H13 38 3.792 3.047 0.093 - 1TET H14 39 3.859 3.310 -0.015 - 1TET H15 40 3.889 3.298 0.231 - 1TET H16 41 3.854 3.144 0.305 - 1TET H17 42 3.727 3.236 0.222 - 1TET H18 43 3.878 2.624 0.413 - 1TET H19 44 3.733 2.733 0.562 - 2TET C23 45 3.766 3.166 -0.141 - 2TET O3 46 3.717 3.054 -0.137 - 2TET C24 47 3.730 3.256 -0.247 - 2TET C25 48 3.800 3.375 -0.271 - 2TET C26 49 3.765 3.458 -0.380 - 2TET C27 50 3.654 3.436 -0.458 - 2TET C28 51 3.601 3.530 -0.559 - 2TET C29 52 3.679 3.604 -0.643 - 2TET C30 53 3.616 3.696 -0.726 - 2TET C31 54 3.473 3.714 -0.727 - 2TET O4 55 3.408 3.802 -0.819 - 2TET C32 56 3.482 3.842 -0.936 - 2TET C33 57 3.399 3.646 -0.633 - 2TET C34 58 3.463 3.556 -0.555 - 2TET C35 59 3.825 3.578 -0.668 - 2TET C36 60 3.876 3.453 -0.687 - 2TET C37 61 4.015 3.425 -0.711 - 2TET C38 62 4.098 3.531 -0.725 - 2TET C39 63 4.054 3.667 -0.705 - 2TET C40 64 3.921 3.685 -0.676 - 2TET C41 65 4.156 3.785 -0.709 - 2TET N2 66 4.195 3.816 -0.576 - 2TET C42 67 4.111 3.909 -0.792 - 2TET C43 68 3.593 3.315 -0.440 - 2TET C44 69 3.634 3.226 -0.339 - 2TET H20 70 3.881 3.400 -0.202 - 2TET H21 71 3.825 3.548 -0.393 - 2TET H22 72 3.675 3.740 -0.806 - 2TET H23 73 3.563 3.912 -0.915 - 2TET H24 74 3.413 3.891 -1.004 - 2TET H25 75 3.533 3.767 -0.997 - 2TET H26 76 3.292 3.655 -0.625 - 2TET H27 77 3.401 3.502 -0.485 - 2TET H28 78 3.807 3.370 -0.675 - 2TET H29 79 4.050 3.325 -0.729 - 2TET H30 80 4.204 3.515 -0.738 - 2TET H31 81 3.892 3.788 -0.654 - 2TET H32 82 4.244 3.744 -0.758 - 2TET H33 83 4.127 3.801 -0.501 - 2TET H34 84 4.020 3.954 -0.751 - 2TET H35 85 4.085 3.881 -0.895 - 2TET H36 86 4.190 3.985 -0.789 - 2TET H37 87 3.518 3.283 -0.510 - 2TET H38 88 3.573 3.139 -0.322 - 3TET C45 89 4.313 3.879 -0.540 - 3TET O5 90 4.403 3.901 -0.625 - 3TET C46 91 4.326 3.930 -0.400 - 3TET C47 92 4.438 4.008 -0.361 - 3TET C48 93 4.454 4.047 -0.231 - 3TET C49 94 4.358 4.017 -0.135 - 3TET C50 95 4.371 4.070 0.005 - 3TET C51 96 4.354 3.989 0.120 - 3TET C52 97 4.366 4.049 0.245 - 3TET C53 98 4.397 4.184 0.261 - 3TET O6 99 4.412 4.236 0.388 - 3TET C54 100 4.327 4.350 0.423 - 3TET C55 101 4.407 4.267 0.146 - 3TET C56 102 4.402 4.207 0.025 - 3TET C57 103 4.325 3.841 0.115 - 3TET C58 104 4.400 3.745 0.047 - 3TET C59 105 4.363 3.617 0.039 - 3TET C60 106 4.254 3.570 0.105 - 3TET C61 107 4.176 3.660 0.177 - 3TET C62 108 4.214 3.791 0.186 - 3TET C63 109 4.050 3.605 0.242 - 3TET N3 110 3.939 3.668 0.173 - 3TET C64 111 4.050 3.643 0.395 - 3TET C65 112 4.241 3.947 -0.172 - 3TET C66 113 4.233 3.898 -0.304 - 3TET H39 114 4.513 4.037 -0.433 - 3TET H40 115 4.536 4.110 -0.199 - 3TET H41 116 4.368 3.982 0.332 - 3TET H42 117 4.219 4.338 0.413 - 3TET H43 118 4.360 4.438 0.368 - 3TET H44 119 4.346 4.357 0.531 - 3TET H45 120 4.426 4.374 0.151 - 3TET H46 121 4.404 4.271 -0.063 - 3TET H47 122 4.496 3.778 0.006 - 3TET H48 123 4.424 3.550 -0.021 - 3TET H49 124 4.225 3.465 0.097 - 3TET H50 125 4.159 3.866 0.242 - 3TET H51 126 4.043 3.496 0.234 - 3TET H52 127 3.912 3.761 0.205 - 3TET H53 128 4.126 3.589 0.452 - 3TET H54 129 3.952 3.626 0.439 - 3TET H55 130 4.071 3.750 0.409 - 3TET H56 131 4.161 3.927 -0.100 - 3TET H57 132 4.148 3.838 -0.336 - 4TET C67 133 3.877 3.616 0.063 - 4TET O7 134 3.902 3.502 0.034 - 4TET C68 135 3.788 3.697 -0.023 - 4TET C69 136 3.689 3.646 -0.103 - 4TET C70 137 3.607 3.724 -0.179 - 4TET C71 138 3.614 3.868 -0.181 - 4TET C72 139 3.522 3.950 -0.258 - 4TET C73 140 3.469 4.073 -0.213 - 4TET C74 141 3.386 4.152 -0.292 - 4TET C75 142 3.350 4.114 -0.418 - 4TET O8 143 3.279 4.207 -0.488 - 4TET C76 144 3.224 4.155 -0.609 - 4TET C77 145 3.386 3.987 -0.460 - 4TET C78 146 3.476 3.909 -0.385 - 4TET C79 147 3.493 4.140 -0.078 - 4TET C80 148 3.552 4.260 -0.070 - 4TET C81 149 3.597 4.309 0.052 - 4TET C82 150 3.563 4.240 0.174 - 4TET C83 151 3.486 4.129 0.168 - 4TET C84 152 3.458 4.073 0.039 - 4TET C85 153 3.457 4.038 0.283 - 4TET N4 154 3.549 3.924 0.274 - 4TET C86 155 3.315 3.979 0.285 - 4TET C87 156 3.716 3.925 -0.105 - 4TET C88 157 3.797 3.840 -0.017 - 4TET H58 158 3.682 3.538 -0.102 - 4TET H59 159 3.531 3.674 -0.239 - 4TET H60 160 3.358 4.245 -0.245 - 4TET H61 161 3.303 4.140 -0.683 - 4TET H62 162 3.157 4.226 -0.659 - 4TET H63 163 3.160 4.067 -0.604 - 4TET H64 164 3.344 3.944 -0.550 - 4TET H65 165 3.508 3.813 -0.422 - 4TET H66 166 3.570 4.316 -0.161 - 4TET H67 167 3.645 4.406 0.051 - 4TET H68 168 3.603 4.282 0.266 - 4TET H69 169 3.425 3.971 0.023 - 4TET H70 170 3.470 4.096 0.375 - 4TET H71 171 3.531 3.849 0.207 - 4TET H72 172 3.247 4.058 0.317 - 4TET H73 173 3.311 3.897 0.357 - 4TET H74 174 3.287 3.933 0.190 - 4TET H75 175 3.728 4.033 -0.100 - 4TET H76 176 3.875 3.876 0.050 - 5CAP C89 177 3.713 3.189 0.792 - 5CAP O9 178 3.808 3.103 0.730 - 5CAP H77 179 3.612 3.179 0.751 - 5CAP H78 180 3.746 3.293 0.789 - 5CAP H79 181 3.707 3.167 0.899 - 6CAP C90 182 3.771 4.152 0.596 - 6CAP C91 183 3.803 4.026 0.520 - 6CAP C92 184 3.831 3.918 0.619 - 6CAP C93 185 3.918 4.056 0.429 - 6CAP O10 186 3.681 4.003 0.453 - 6CAP C94 187 3.664 3.913 0.350 - 6CAP O11 188 3.744 3.825 0.325 - 6CAP H80 189 3.753 4.238 0.532 - 6CAP H81 190 3.852 4.180 0.664 - 6CAP H82 191 3.676 4.141 0.651 - 6CAP H83 192 3.749 3.905 0.689 - 6CAP H84 193 3.921 3.938 0.676 - 6CAP H85 194 3.837 3.819 0.573 - 6CAP H86 195 3.884 4.127 0.352 - 6CAP H87 196 3.997 4.102 0.489 - 6CAP H88 197 3.953 3.967 0.375 - 4.33575 4.33575 4.33575 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182800.0 - 197 - 1TET C1 1 3.747 2.697 0.699 - 1TET O1 2 3.648 2.631 0.703 - 1TET C2 3 3.821 2.684 0.573 - 1TET C3 4 3.936 2.765 0.548 - 1TET C4 5 4.017 2.744 0.439 - 1TET C5 6 3.978 2.655 0.336 - 1TET C6 7 4.059 2.630 0.213 - 1TET C7 8 4.133 2.730 0.145 - 1TET C8 9 4.215 2.694 0.041 - 1TET C9 10 4.225 2.562 0.002 - 1TET O2 11 4.308 2.518 -0.095 - 1TET C10 12 4.411 2.600 -0.142 - 1TET C11 13 4.143 2.465 0.066 - 1TET C12 14 4.065 2.498 0.165 - 1TET C13 15 4.110 2.877 0.162 - 1TET C14 16 4.221 2.954 0.191 - 1TET C15 17 4.209 3.094 0.208 - 1TET C16 18 4.082 3.156 0.205 - 1TET C17 19 3.967 3.080 0.178 - 1TET C18 20 3.984 2.940 0.155 - 1TET C19 21 3.831 3.141 0.181 - 1TET N1 22 3.812 3.229 0.067 - 1TET C20 23 3.803 3.224 0.304 - 1TET C21 24 3.852 2.592 0.356 - 1TET C22 25 3.778 2.597 0.478 - 1TET H1 26 3.983 2.830 0.621 - 1TET H2 27 4.106 2.805 0.432 - 1TET H3 28 4.272 2.767 -0.016 - 1TET H4 29 4.470 2.660 -0.073 - 1TET H5 30 4.370 2.673 -0.212 - 1TET H6 31 4.481 2.538 -0.198 - 1TET H7 32 4.152 2.360 0.036 - 1TET H8 33 4.003 2.422 0.213 - 1TET H9 34 4.322 2.917 0.200 - 1TET H10 35 4.298 3.155 0.218 - 1TET H11 36 4.076 3.263 0.225 - 1TET H12 37 3.898 2.875 0.144 - 1TET H13 38 3.750 3.068 0.177 - 1TET H14 39 3.801 3.330 0.078 - 1TET H15 40 3.699 3.256 0.311 - 1TET H16 41 3.871 3.310 0.308 - 1TET H17 42 3.822 3.156 0.388 - 1TET H18 43 3.807 2.541 0.273 - 1TET H19 44 3.688 2.537 0.489 - 2TET C23 45 3.780 3.175 -0.058 - 2TET O3 46 3.779 3.050 -0.075 - 2TET C24 47 3.749 3.261 -0.172 - 2TET C25 48 3.792 3.399 -0.166 - 2TET C26 49 3.757 3.483 -0.275 - 2TET C27 50 3.693 3.431 -0.391 - 2TET C28 51 3.664 3.515 -0.506 - 2TET C29 52 3.755 3.577 -0.592 - 2TET C30 53 3.709 3.654 -0.700 - 2TET C31 54 3.573 3.673 -0.725 - 2TET O4 55 3.518 3.740 -0.835 - 2TET C32 56 3.602 3.799 -0.936 - 2TET C33 57 3.490 3.623 -0.636 - 2TET C34 58 3.528 3.543 -0.518 - 2TET C35 59 3.901 3.551 -0.582 - 2TET C36 60 3.953 3.423 -0.553 - 2TET C37 61 4.096 3.399 -0.566 - 2TET C38 62 4.178 3.495 -0.613 - 2TET C39 63 4.138 3.629 -0.626 - 2TET C40 64 4.000 3.650 -0.614 - 2TET C41 65 4.232 3.744 -0.657 - 2TET N2 66 4.230 3.826 -0.538 - 2TET C42 67 4.184 3.832 -0.775 - 2TET C43 68 3.653 3.298 -0.390 - 2TET C44 69 3.676 3.214 -0.284 - 2TET H20 70 3.853 3.428 -0.081 - 2TET H21 71 3.797 3.583 -0.263 - 2TET H22 72 3.790 3.687 -0.765 - 2TET H23 73 3.648 3.725 -1.002 - 2TET H24 74 3.683 3.863 -0.900 - 2TET H25 75 3.538 3.869 -0.991 - 2TET H26 76 3.383 3.639 -0.653 - 2TET H27 77 3.451 3.497 -0.457 - 2TET H28 78 3.890 3.341 -0.522 - 2TET H29 79 4.135 3.300 -0.543 - 2TET H30 80 4.282 3.474 -0.635 - 2TET H31 81 3.956 3.749 -0.619 - 2TET H32 82 4.332 3.705 -0.681 - 2TET H33 83 4.142 3.859 -0.501 - 2TET H34 84 4.261 3.906 -0.803 - 2TET H35 85 4.091 3.883 -0.751 - 2TET H36 86 4.145 3.777 -0.862 - 2TET H37 87 3.614 3.250 -0.478 - 2TET H38 88 3.648 3.110 -0.284 - 3TET C45 89 4.348 3.882 -0.483 - 3TET O5 90 4.454 3.879 -0.551 - 3TET C46 91 4.343 3.953 -0.354 - 3TET C47 92 4.456 4.025 -0.312 - 3TET C48 93 4.459 4.085 -0.181 - 3TET C49 94 4.351 4.066 -0.097 - 3TET C50 95 4.358 4.118 0.042 - 3TET C51 96 4.335 4.041 0.156 - 3TET C52 97 4.342 4.099 0.281 - 3TET C53 98 4.377 4.230 0.303 - 3TET O6 99 4.372 4.279 0.433 - 3TET C54 100 4.387 4.419 0.454 - 3TET C55 101 4.402 4.306 0.190 - 3TET C56 102 4.391 4.254 0.061 - 3TET C57 103 4.305 3.900 0.147 - 3TET C58 104 4.388 3.813 0.084 - 3TET C59 105 4.367 3.673 0.091 - 3TET C60 106 4.258 3.624 0.165 - 3TET C61 107 4.164 3.713 0.221 - 3TET C62 108 4.188 3.851 0.214 - 3TET C63 109 4.029 3.659 0.271 - 3TET N3 110 3.923 3.712 0.192 - 3TET C64 111 4.000 3.679 0.422 - 3TET C65 112 4.233 4.003 -0.145 - 3TET C66 113 4.231 3.944 -0.273 - 3TET H39 114 4.536 4.035 -0.385 - 3TET H40 115 4.546 4.140 -0.146 - 3TET H41 116 4.310 4.033 0.362 - 3TET H42 117 4.490 4.455 0.438 - 3TET H43 118 4.353 4.452 0.553 - 3TET H44 119 4.329 4.477 0.382 - 3TET H45 120 4.432 4.410 0.198 - 3TET H46 121 4.412 4.317 -0.025 - 3TET H47 122 4.468 3.854 0.024 - 3TET H48 123 4.437 3.605 0.047 - 3TET H49 124 4.249 3.516 0.169 - 3TET H50 125 4.121 3.920 0.263 - 3TET H51 126 4.026 3.550 0.266 - 3TET H52 127 3.909 3.813 0.193 - 3TET H53 128 4.087 3.649 0.481 - 3TET H54 129 3.908 3.624 0.447 - 3TET H55 130 3.971 3.783 0.440 - 3TET H56 131 4.149 3.989 -0.078 - 3TET H57 132 4.147 3.888 -0.313 - 4TET C67 133 3.825 3.637 0.121 - 4TET O7 134 3.829 3.519 0.138 - 4TET C68 135 3.726 3.705 0.045 - 4TET C69 136 3.610 3.646 0.001 - 4TET C70 137 3.520 3.707 -0.092 - 4TET C71 138 3.546 3.833 -0.139 - 4TET C72 139 3.448 3.900 -0.228 - 4TET C73 140 3.405 4.035 -0.218 - 4TET C74 141 3.321 4.085 -0.320 - 4TET C75 142 3.277 4.008 -0.426 - 4TET O8 143 3.182 4.067 -0.507 - 4TET C76 144 3.074 3.988 -0.563 - 4TET C77 145 3.319 3.876 -0.437 - 4TET C78 146 3.402 3.822 -0.338 - 4TET C79 147 3.438 4.124 -0.104 - 4TET C80 148 3.449 4.260 -0.124 - 4TET C81 149 3.471 4.344 -0.017 - 4TET C82 150 3.484 4.293 0.113 - 4TET C83 151 3.470 4.153 0.135 - 4TET C84 152 3.444 4.075 0.026 - 4TET C85 153 3.499 4.095 0.275 - 4TET N4 154 3.626 4.023 0.263 - 4TET C86 155 3.392 4.007 0.318 - 4TET C87 156 3.664 3.896 -0.099 - 4TET C88 157 3.755 3.832 -0.010 - 4TET H58 158 3.581 3.543 0.024 - 4TET H59 159 3.428 3.660 -0.126 - 4TET H60 160 3.270 4.180 -0.306 - 4TET H61 161 3.110 3.915 -0.636 - 4TET H62 162 2.994 4.044 -0.611 - 4TET H63 163 3.031 3.929 -0.481 - 4TET H64 164 3.283 3.814 -0.519 - 4TET H65 165 3.442 3.721 -0.346 - 4TET H66 166 3.445 4.299 -0.225 - 4TET H67 167 3.487 4.450 -0.038 - 4TET H68 168 3.509 4.355 0.197 - 4TET H69 169 3.421 3.969 0.039 - 4TET H70 170 3.500 4.175 0.351 - 4TET H71 171 3.625 3.921 0.247 - 4TET H72 172 3.397 3.980 0.424 - 4TET H73 173 3.396 3.913 0.263 - 4TET H74 174 3.294 4.050 0.297 - 4TET H75 175 3.685 3.997 -0.132 - 4TET H76 176 3.850 3.879 0.016 - 5CAP C89 177 3.713 2.778 0.920 - 5CAP O9 178 3.794 2.775 0.807 - 5CAP H77 179 3.609 2.805 0.904 - 5CAP H78 180 3.759 2.844 0.995 - 5CAP H79 181 3.713 2.680 0.969 - 6CAP C90 182 3.869 4.411 0.317 - 6CAP C91 183 3.901 4.263 0.287 - 6CAP C92 184 3.991 4.212 0.394 - 6CAP C93 185 3.961 4.240 0.149 - 6CAP O10 186 3.765 4.205 0.298 - 6CAP C94 187 3.751 4.074 0.281 - 6CAP O11 188 3.842 3.991 0.273 - 6CAP H80 189 3.831 4.431 0.418 - 6CAP H81 190 3.806 4.451 0.238 - 6CAP H82 191 3.962 4.468 0.309 - 6CAP H83 192 4.078 4.278 0.400 - 6CAP H84 193 4.031 4.110 0.383 - 6CAP H85 194 3.943 4.222 0.492 - 6CAP H86 195 3.992 4.137 0.128 - 6CAP H87 196 3.886 4.262 0.073 - 6CAP H88 197 4.049 4.304 0.137 - 4.32112 4.32112 4.32112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 183200.0 - 197 - 1TET C1 1 3.876 3.024 0.723 - 1TET O1 2 3.758 3.018 0.758 - 1TET C2 3 3.907 2.930 0.611 - 1TET C3 4 3.818 2.830 0.573 - 1TET C4 5 3.852 2.749 0.463 - 1TET C5 6 3.978 2.754 0.401 - 1TET C6 7 4.015 2.668 0.277 - 1TET C7 8 4.077 2.710 0.155 - 1TET C8 9 4.089 2.618 0.050 - 1TET C9 10 4.052 2.481 0.069 - 1TET O2 11 4.069 2.396 -0.036 - 1TET C10 12 4.131 2.272 0.016 - 1TET C11 13 3.984 2.441 0.186 - 1TET C12 14 3.967 2.532 0.293 - 1TET C13 15 4.116 2.848 0.129 - 1TET C14 16 4.249 2.874 0.075 - 1TET C15 17 4.277 3.002 0.038 - 1TET C16 18 4.186 3.105 0.053 - 1TET C17 19 4.059 3.086 0.110 - 1TET C18 20 4.026 2.956 0.149 - 1TET C19 21 3.961 3.200 0.144 - 1TET N1 22 3.937 3.258 0.013 - 1TET C20 23 4.015 3.301 0.249 - 1TET C21 24 4.075 2.851 0.448 - 1TET C22 25 4.036 2.939 0.549 - 1TET H1 26 3.720 2.826 0.620 - 1TET H2 27 3.784 2.674 0.425 - 1TET H3 28 4.129 2.640 -0.048 - 1TET H4 29 4.109 2.188 -0.051 - 1TET H5 30 4.091 2.242 0.114 - 1TET H6 31 4.239 2.276 0.024 - 1TET H7 32 3.944 2.344 0.212 - 1TET H8 33 3.906 2.494 0.375 - 1TET H9 34 4.321 2.797 0.047 - 1TET H10 35 4.378 3.014 -0.001 - 1TET H11 36 4.213 3.202 0.012 - 1TET H12 37 3.937 2.931 0.206 - 1TET H13 38 3.870 3.158 0.188 - 1TET H14 39 3.951 3.360 0.004 - 1TET H15 40 4.047 3.247 0.338 - 1TET H16 41 3.942 3.379 0.271 - 1TET H17 42 4.099 3.343 0.193 - 1TET H18 43 4.176 2.849 0.408 - 1TET H19 44 4.106 3.020 0.571 - 2TET C23 45 3.844 3.217 -0.087 - 2TET O3 46 3.798 3.103 -0.072 - 2TET C24 47 3.811 3.301 -0.202 - 2TET C25 48 3.888 3.410 -0.240 - 2TET C26 49 3.854 3.483 -0.355 - 2TET C27 50 3.738 3.450 -0.431 - 2TET C28 51 3.690 3.538 -0.541 - 2TET C29 52 3.767 3.595 -0.641 - 2TET C30 53 3.712 3.691 -0.732 - 2TET C31 54 3.576 3.724 -0.721 - 2TET O4 55 3.510 3.804 -0.811 - 2TET C32 56 3.590 3.860 -0.919 - 2TET C33 57 3.501 3.673 -0.616 - 2TET C34 58 3.561 3.580 -0.524 - 2TET C35 59 3.905 3.553 -0.663 - 2TET C36 60 3.943 3.422 -0.671 - 2TET C37 61 4.078 3.389 -0.691 - 2TET C38 62 4.170 3.493 -0.704 - 2TET C39 63 4.130 3.628 -0.689 - 2TET C40 64 3.996 3.656 -0.664 - 2TET C41 65 4.224 3.739 -0.721 - 2TET N2 66 4.237 3.798 -0.591 - 2TET C42 67 4.191 3.841 -0.825 - 2TET C43 68 3.670 3.339 -0.395 - 2TET C44 69 3.698 3.265 -0.283 - 2TET H20 70 3.981 3.434 -0.190 - 2TET H21 71 3.924 3.563 -0.374 - 2TET H22 72 3.776 3.733 -0.809 - 2TET H23 73 3.680 3.911 -0.882 - 2TET H24 74 3.528 3.929 -0.976 - 2TET H25 75 3.625 3.784 -0.989 - 2TET H26 76 3.394 3.685 -0.601 - 2TET H27 77 3.496 3.541 -0.446 - 2TET H28 78 3.868 3.343 -0.674 - 2TET H29 79 4.096 3.283 -0.706 - 2TET H30 80 4.275 3.470 -0.713 - 2TET H31 81 3.970 3.761 -0.663 - 2TET H32 82 4.317 3.691 -0.753 - 2TET H33 83 4.182 3.764 -0.513 - 2TET H34 84 4.096 3.892 -0.803 - 2TET H35 85 4.184 3.790 -0.923 - 2TET H36 86 4.263 3.922 -0.834 - 2TET H37 87 3.590 3.307 -0.462 - 2TET H38 88 3.639 3.175 -0.270 - 3TET C45 89 4.351 3.862 -0.553 - 3TET O5 90 4.434 3.901 -0.638 - 3TET C46 91 4.364 3.913 -0.412 - 3TET C47 92 4.253 3.917 -0.319 - 3TET C48 93 4.253 3.984 -0.199 - 3TET C49 94 4.361 4.073 -0.170 - 3TET C50 95 4.366 4.154 -0.050 - 3TET C51 96 4.336 4.104 0.078 - 3TET C52 97 4.326 4.195 0.182 - 3TET C53 98 4.355 4.328 0.166 - 3TET O6 99 4.352 4.406 0.276 - 3TET C54 100 4.431 4.531 0.274 - 3TET C55 101 4.383 4.378 0.044 - 3TET C56 102 4.397 4.293 -0.062 - 3TET C57 103 4.334 3.962 0.110 - 3TET C58 104 4.437 3.874 0.066 - 3TET C59 105 4.432 3.738 0.089 - 3TET C60 106 4.318 3.683 0.149 - 3TET C61 107 4.213 3.763 0.184 - 3TET C62 108 4.221 3.906 0.163 - 3TET C63 109 4.087 3.697 0.236 - 3TET N3 110 3.975 3.760 0.172 - 3TET C64 111 4.078 3.726 0.387 - 3TET C65 112 4.470 4.072 -0.263 - 3TET C66 113 4.474 3.994 -0.376 - 3TET H39 114 4.163 3.861 -0.342 - 3TET H40 115 4.166 3.978 -0.133 - 3TET H41 116 4.308 4.162 0.283 - 3TET H42 117 4.440 4.575 0.373 - 3TET H43 118 4.388 4.608 0.209 - 3TET H44 119 4.531 4.514 0.235 - 3TET H45 120 4.399 4.484 0.031 - 3TET H46 121 4.418 4.333 -0.161 - 3TET H47 122 4.523 3.918 0.014 - 3TET H48 123 4.506 3.667 0.053 - 3TET H49 124 4.296 3.578 0.167 - 3TET H50 125 4.145 3.974 0.198 - 3TET H51 126 4.090 3.590 0.217 - 3TET H52 127 3.917 3.821 0.231 - 3TET H53 128 4.164 3.678 0.435 - 3TET H54 129 3.987 3.683 0.432 - 3TET H55 130 4.082 3.833 0.409 - 3TET H56 131 4.552 4.142 -0.250 - 3TET H57 132 4.561 4.004 -0.441 - 4TET C67 133 3.918 3.701 0.063 - 4TET O7 134 3.972 3.606 0.011 - 4TET C68 135 3.801 3.761 -0.012 - 4TET C69 136 3.724 3.686 -0.105 - 4TET C70 137 3.625 3.753 -0.182 - 4TET C71 138 3.597 3.889 -0.164 - 4TET C72 139 3.499 3.966 -0.245 - 4TET C73 140 3.407 4.067 -0.203 - 4TET C74 141 3.327 4.133 -0.299 - 4TET C75 142 3.335 4.094 -0.433 - 4TET O8 143 3.254 4.164 -0.521 - 4TET C76 144 3.209 4.091 -0.639 - 4TET C77 145 3.421 3.993 -0.473 - 4TET C78 146 3.498 3.928 -0.379 - 4TET C79 147 3.392 4.121 -0.061 - 4TET C80 148 3.377 4.253 -0.040 - 4TET C81 149 3.357 4.303 0.085 - 4TET C82 150 3.361 4.218 0.196 - 4TET C83 151 3.381 4.083 0.178 - 4TET C84 152 3.398 4.032 0.049 - 4TET C85 153 3.387 3.987 0.295 - 4TET N4 154 3.520 3.928 0.278 - 4TET C86 155 3.275 3.888 0.300 - 4TET C87 156 3.671 3.960 -0.072 - 4TET C88 157 3.769 3.898 0.003 - 4TET H58 158 3.736 3.579 -0.113 - 4TET H59 159 3.567 3.691 -0.250 - 4TET H60 160 3.254 4.206 -0.265 - 4TET H61 161 3.295 4.069 -0.703 - 4TET H62 162 3.131 4.147 -0.693 - 4TET H63 163 3.162 3.996 -0.612 - 4TET H64 164 3.431 3.969 -0.578 - 4TET H65 165 3.579 3.867 -0.418 - 4TET H66 166 3.380 4.324 -0.122 - 4TET H67 167 3.351 4.411 0.089 - 4TET H68 168 3.370 4.258 0.298 - 4TET H69 169 3.408 3.926 0.032 - 4TET H70 170 3.391 4.047 0.387 - 4TET H71 171 3.560 3.923 0.184 - 4TET H72 172 3.187 3.945 0.334 - 4TET H73 173 3.298 3.808 0.370 - 4TET H74 174 3.259 3.847 0.200 - 4TET H75 175 3.652 4.065 -0.054 - 4TET H76 176 3.826 3.959 0.073 - 5CAP C89 177 3.910 3.208 0.843 - 5CAP O9 178 3.966 3.108 0.766 - 5CAP H77 179 3.837 3.271 0.791 - 5CAP H78 180 3.993 3.273 0.874 - 5CAP H79 181 3.873 3.165 0.936 - 6CAP C90 182 3.601 3.885 0.750 - 6CAP C91 183 3.669 3.866 0.611 - 6CAP C92 184 3.703 3.717 0.600 - 6CAP C93 185 3.795 3.946 0.610 - 6CAP O10 186 3.576 3.914 0.508 - 6CAP C94 187 3.610 3.902 0.381 - 6CAP O11 188 3.718 3.865 0.331 - 6CAP H80 189 3.500 3.846 0.746 - 6CAP H81 190 3.599 3.992 0.775 - 6CAP H82 191 3.658 3.834 0.829 - 6CAP H83 192 3.614 3.655 0.612 - 6CAP H84 193 3.763 3.684 0.686 - 6CAP H85 194 3.750 3.696 0.503 - 6CAP H86 195 3.849 3.916 0.519 - 6CAP H87 196 3.781 4.054 0.603 - 6CAP H88 197 3.855 3.916 0.696 - 4.32272 4.32272 4.32272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 183600.0 - 197 - 1TET C1 1 3.726 2.604 0.500 - 1TET O1 2 3.612 2.607 0.455 - 1TET C2 3 3.836 2.645 0.411 - 1TET C3 4 3.962 2.677 0.465 - 1TET C4 5 4.060 2.718 0.374 - 1TET C5 6 4.045 2.719 0.240 - 1TET C6 7 4.153 2.750 0.145 - 1TET C7 8 4.195 2.885 0.129 - 1TET C8 9 4.301 2.903 0.036 - 1TET C9 10 4.353 2.799 -0.043 - 1TET O2 11 4.454 2.845 -0.125 - 1TET C10 12 4.571 2.753 -0.131 - 1TET C11 13 4.307 2.667 -0.022 - 1TET C12 14 4.202 2.646 0.065 - 1TET C13 15 4.136 2.998 0.203 - 1TET C14 16 4.220 3.094 0.258 - 1TET C15 17 4.172 3.214 0.305 - 1TET C16 18 4.031 3.240 0.295 - 1TET C17 19 3.942 3.138 0.254 - 1TET C18 20 3.997 3.018 0.203 - 1TET C19 21 3.791 3.166 0.261 - 1TET N1 22 3.757 3.235 0.129 - 1TET C20 23 3.745 3.250 0.381 - 1TET C21 24 3.918 2.692 0.189 - 1TET C22 25 3.815 2.652 0.270 - 1TET H1 26 3.988 2.665 0.570 - 1TET H2 27 4.160 2.741 0.411 - 1TET H3 28 4.338 3.003 0.012 - 1TET H4 29 4.633 2.783 -0.216 - 1TET H5 30 4.541 2.649 -0.150 - 1TET H6 31 4.628 2.744 -0.039 - 1TET H7 32 4.346 2.582 -0.076 - 1TET H8 33 4.171 2.544 0.084 - 1TET H9 34 4.325 3.072 0.276 - 1TET H10 35 4.247 3.287 0.334 - 1TET H11 36 3.987 3.339 0.311 - 1TET H12 37 3.927 2.947 0.160 - 1TET H13 38 3.736 3.073 0.250 - 1TET H14 39 3.782 3.334 0.121 - 1TET H15 40 3.768 3.356 0.370 - 1TET H16 41 3.787 3.207 0.472 - 1TET H17 42 3.636 3.242 0.389 - 1TET H18 43 3.905 2.690 0.082 - 1TET H19 44 3.720 2.622 0.225 - 2TET C23 45 3.723 3.169 0.014 - 2TET O3 46 3.709 3.047 0.017 - 2TET C24 47 3.687 3.253 -0.107 - 2TET C25 48 3.757 3.366 -0.139 - 2TET C26 49 3.729 3.446 -0.253 - 2TET C27 50 3.624 3.400 -0.342 - 2TET C28 51 3.598 3.476 -0.469 - 2TET C29 52 3.701 3.516 -0.560 - 2TET C30 53 3.664 3.613 -0.655 - 2TET C31 54 3.531 3.654 -0.679 - 2TET O4 55 3.501 3.738 -0.781 - 2TET C32 56 3.591 3.749 -0.895 - 2TET C33 57 3.434 3.604 -0.599 - 2TET C34 58 3.466 3.521 -0.493 - 2TET C35 59 3.838 3.469 -0.556 - 2TET C36 60 3.863 3.332 -0.538 - 2TET C37 61 3.995 3.279 -0.547 - 2TET C38 62 4.105 3.367 -0.562 - 2TET C39 63 4.082 3.504 -0.584 - 2TET C40 64 3.949 3.545 -0.580 - 2TET C41 65 4.197 3.592 -0.616 - 2TET N2 66 4.211 3.692 -0.513 - 2TET C42 67 4.175 3.669 -0.754 - 2TET C43 68 3.553 3.284 -0.308 - 2TET C44 69 3.585 3.213 -0.194 - 2TET H20 70 3.835 3.408 -0.076 - 2TET H21 71 3.778 3.539 -0.280 - 2TET H22 72 3.735 3.661 -0.723 - 2TET H23 73 3.533 3.766 -0.985 - 2TET H24 74 3.656 3.662 -0.911 - 2TET H25 75 3.650 3.840 -0.884 - 2TET H26 76 3.332 3.636 -0.618 - 2TET H27 77 3.387 3.483 -0.429 - 2TET H28 78 3.784 3.259 -0.522 - 2TET H29 79 4.016 3.177 -0.517 - 2TET H30 80 4.211 3.342 -0.558 - 2TET H31 81 3.947 3.652 -0.598 - 2TET H32 82 4.288 3.531 -0.620 - 2TET H33 83 4.137 3.704 -0.445 - 2TET H34 84 4.159 3.590 -0.828 - 2TET H35 85 4.268 3.722 -0.780 - 2TET H36 86 4.086 3.732 -0.754 - 2TET H37 87 3.474 3.238 -0.367 - 2TET H38 88 3.539 3.115 -0.177 - 3TET C45 89 4.323 3.767 -0.486 - 3TET O5 90 4.419 3.757 -0.560 - 3TET C46 91 4.325 3.843 -0.360 - 3TET C47 92 4.432 3.934 -0.330 - 3TET C48 93 4.435 4.007 -0.208 - 3TET C49 94 4.327 3.989 -0.115 - 3TET C50 95 4.328 4.064 0.019 - 3TET C51 96 4.294 4.012 0.147 - 3TET C52 97 4.292 4.101 0.254 - 3TET C53 98 4.328 4.232 0.247 - 3TET O6 99 4.332 4.297 0.366 - 3TET C54 100 4.405 4.418 0.381 - 3TET C55 101 4.371 4.286 0.122 - 3TET C56 102 4.373 4.201 0.012 - 3TET C57 103 4.263 3.869 0.165 - 3TET C58 104 4.350 3.775 0.119 - 3TET C59 105 4.315 3.641 0.125 - 3TET C60 106 4.198 3.597 0.192 - 3TET C61 107 4.114 3.689 0.245 - 3TET C62 108 4.141 3.825 0.220 - 3TET C63 109 3.982 3.643 0.313 - 3TET N3 110 3.875 3.704 0.237 - 3TET C64 111 3.968 3.670 0.462 - 3TET C65 112 4.220 3.905 -0.151 - 3TET C66 113 4.223 3.838 -0.272 - 3TET H39 114 4.520 3.946 -0.391 - 3TET H40 115 4.521 4.071 -0.186 - 3TET H41 116 4.269 4.058 0.351 - 3TET H42 117 4.375 4.459 0.478 - 3TET H43 118 4.371 4.492 0.309 - 3TET H44 119 4.512 4.393 0.380 - 3TET H45 120 4.413 4.386 0.113 - 3TET H46 121 4.411 4.243 -0.080 - 3TET H47 122 4.446 3.797 0.074 - 3TET H48 123 4.374 3.557 0.089 - 3TET H49 124 4.186 3.489 0.200 - 3TET H50 125 4.067 3.896 0.256 - 3TET H51 126 3.970 3.536 0.302 - 3TET H52 127 3.884 3.804 0.218 - 3TET H53 128 3.865 3.652 0.493 - 3TET H54 129 3.990 3.773 0.491 - 3TET H55 130 4.035 3.605 0.520 - 3TET H56 131 4.140 3.909 -0.078 - 3TET H57 132 4.132 3.784 -0.293 - 4TET C67 133 3.796 3.641 0.137 - 4TET O7 134 3.793 3.519 0.132 - 4TET C68 135 3.715 3.728 0.049 - 4TET C69 136 3.594 3.673 0.002 - 4TET C70 137 3.514 3.754 -0.075 - 4TET C71 138 3.546 3.883 -0.118 - 4TET C72 139 3.470 3.953 -0.219 - 4TET C73 140 3.436 4.096 -0.226 - 4TET C74 141 3.375 4.152 -0.343 - 4TET C75 142 3.358 4.072 -0.452 - 4TET O8 143 3.317 4.137 -0.565 - 4TET C76 144 3.316 4.066 -0.688 - 4TET C77 145 3.377 3.934 -0.447 - 4TET C78 146 3.431 3.873 -0.333 - 4TET C79 147 3.459 4.185 -0.116 - 4TET C80 148 3.502 4.316 -0.140 - 4TET C81 149 3.544 4.402 -0.045 - 4TET C82 150 3.555 4.353 0.089 - 4TET C83 151 3.501 4.228 0.123 - 4TET C84 152 3.454 4.149 0.021 - 4TET C85 153 3.508 4.179 0.269 - 4TET N4 154 3.604 4.069 0.264 - 4TET C86 155 3.378 4.134 0.320 - 4TET C87 156 3.664 3.943 -0.064 - 4TET C88 157 3.747 3.862 0.014 - 4TET H58 158 3.565 3.570 0.024 - 4TET H59 159 3.420 3.716 -0.111 - 4TET H60 160 3.333 4.253 -0.345 - 4TET H61 161 3.302 4.130 -0.775 - 4TET H62 162 3.251 3.978 -0.689 - 4TET H63 163 3.418 4.028 -0.708 - 4TET H64 164 3.365 3.873 -0.536 - 4TET H65 165 3.456 3.768 -0.331 - 4TET H66 166 3.502 4.341 -0.245 - 4TET H67 167 3.574 4.500 -0.078 - 4TET H68 168 3.589 4.419 0.167 - 4TET H69 169 3.400 4.058 0.048 - 4TET H70 170 3.540 4.262 0.334 - 4TET H71 171 3.604 4.017 0.177 - 4TET H72 172 3.411 4.083 0.411 - 4TET H73 173 3.330 4.064 0.250 - 4TET H74 174 3.313 4.220 0.333 - 4TET H75 175 3.691 4.044 -0.091 - 4TET H76 176 3.840 3.909 0.047 - 5CAP C89 177 3.646 2.516 0.715 - 5CAP O9 178 3.757 2.559 0.625 - 5CAP H77 179 3.626 2.591 0.791 - 5CAP H78 180 3.674 2.419 0.758 - 5CAP H79 181 3.553 2.500 0.658 - 6CAP C90 182 3.901 4.392 0.433 - 6CAP C91 183 3.904 4.246 0.375 - 6CAP C92 184 3.999 4.160 0.457 - 6CAP C93 185 3.963 4.249 0.234 - 6CAP O10 186 3.769 4.207 0.369 - 6CAP C94 187 3.731 4.096 0.300 - 6CAP O11 188 3.810 4.011 0.261 - 6CAP H80 189 3.836 4.403 0.521 - 6CAP H81 190 3.866 4.468 0.364 - 6CAP H82 191 4.001 4.424 0.465 - 6CAP H83 192 4.101 4.198 0.465 - 6CAP H84 193 3.997 4.056 0.421 - 6CAP H85 194 3.949 4.160 0.555 - 6CAP H86 195 3.997 4.152 0.197 - 6CAP H87 196 3.894 4.296 0.165 - 6CAP H88 197 4.048 4.319 0.229 - 4.32567 4.32567 4.32567 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 183800.0 - 197 - 1TET C1 1 3.871 3.222 0.665 - 1TET O1 2 3.784 3.180 0.739 - 1TET C2 3 3.934 3.121 0.582 - 1TET C3 4 3.897 2.988 0.580 - 1TET C4 5 3.970 2.894 0.511 - 1TET C5 6 4.081 2.927 0.436 - 1TET C6 7 4.160 2.824 0.371 - 1TET C7 8 4.201 2.827 0.237 - 1TET C8 9 4.278 2.728 0.182 - 1TET C9 10 4.314 2.610 0.251 - 1TET O2 11 4.390 2.512 0.184 - 1TET C10 12 4.466 2.431 0.276 - 1TET C11 13 4.270 2.602 0.383 - 1TET C12 14 4.195 2.707 0.444 - 1TET C13 15 4.159 2.937 0.151 - 1TET C14 16 4.253 3.023 0.092 - 1TET C15 17 4.218 3.131 0.019 - 1TET C16 18 4.083 3.172 0.012 - 1TET C17 19 3.980 3.080 0.067 - 1TET C18 20 4.023 2.960 0.128 - 1TET C19 21 3.831 3.100 0.052 - 1TET N1 22 3.789 3.185 -0.064 - 1TET C20 23 3.781 3.159 0.185 - 1TET C21 24 4.117 3.059 0.434 - 1TET C22 25 4.044 3.157 0.496 - 1TET H1 26 3.805 2.964 0.635 - 1TET H2 27 3.937 2.793 0.496 - 1TET H3 28 4.315 2.747 0.081 - 1TET H4 29 4.555 2.396 0.222 - 1TET H5 30 4.409 2.346 0.312 - 1TET H6 31 4.501 2.493 0.359 - 1TET H7 32 4.296 2.518 0.445 - 1TET H8 33 4.160 2.699 0.547 - 1TET H9 34 4.359 2.997 0.097 - 1TET H10 35 4.292 3.194 -0.032 - 1TET H11 36 4.053 3.265 -0.036 - 1TET H12 37 3.951 2.892 0.172 - 1TET H13 38 3.788 3.001 0.040 - 1TET H14 39 3.803 3.284 -0.056 - 1TET H15 40 3.673 3.149 0.199 - 1TET H16 41 3.797 3.268 0.189 - 1TET H17 42 3.830 3.105 0.267 - 1TET H18 43 4.206 3.085 0.377 - 1TET H19 44 4.079 3.259 0.495 - 2TET C23 45 3.760 3.144 -0.190 - 2TET O3 46 3.764 3.023 -0.206 - 2TET C24 47 3.721 3.234 -0.295 - 2TET C25 48 3.783 3.363 -0.315 - 2TET C26 49 3.731 3.453 -0.403 - 2TET C27 50 3.618 3.424 -0.480 - 2TET C28 51 3.564 3.530 -0.569 - 2TET C29 52 3.644 3.620 -0.651 - 2TET C30 53 3.583 3.712 -0.735 - 2TET C31 54 3.444 3.730 -0.741 - 2TET O4 55 3.373 3.820 -0.813 - 2TET C32 56 3.427 3.863 -0.937 - 2TET C33 57 3.371 3.653 -0.649 - 2TET C34 58 3.428 3.554 -0.562 - 2TET C35 59 3.799 3.606 -0.669 - 2TET C36 60 3.857 3.477 -0.682 - 2TET C37 61 3.996 3.464 -0.702 - 2TET C38 62 4.073 3.578 -0.702 - 2TET C39 63 4.020 3.708 -0.693 - 2TET C40 64 3.883 3.722 -0.678 - 2TET C41 65 4.119 3.822 -0.709 - 2TET N2 66 4.142 3.873 -0.571 - 2TET C42 67 4.053 3.941 -0.789 - 2TET C43 68 3.563 3.303 -0.477 - 2TET C44 69 3.606 3.212 -0.380 - 2TET H20 70 3.867 3.400 -0.257 - 2TET H21 71 3.775 3.551 -0.417 - 2TET H22 72 3.644 3.779 -0.796 - 2TET H23 73 3.430 3.780 -1.008 - 2TET H24 74 3.525 3.909 -0.923 - 2TET H25 75 3.358 3.936 -0.981 - 2TET H26 76 3.263 3.664 -0.642 - 2TET H27 77 3.360 3.494 -0.501 - 2TET H28 78 3.792 3.390 -0.684 - 2TET H29 79 4.042 3.367 -0.715 - 2TET H30 80 4.181 3.571 -0.717 - 2TET H31 81 3.832 3.817 -0.665 - 2TET H32 82 4.211 3.788 -0.757 - 2TET H33 83 4.070 3.844 -0.503 - 2TET H34 84 4.127 4.015 -0.822 - 2TET H35 85 3.973 3.991 -0.732 - 2TET H36 86 4.009 3.908 -0.883 - 2TET H37 87 3.483 3.272 -0.544 - 2TET H38 88 3.552 3.117 -0.377 - 3TET C45 89 4.259 3.930 -0.526 - 3TET O5 90 4.347 3.947 -0.609 - 3TET C46 91 4.275 3.964 -0.386 - 3TET C47 92 4.187 3.908 -0.291 - 3TET C48 93 4.210 3.927 -0.152 - 3TET C49 94 4.315 4.003 -0.105 - 3TET C50 95 4.344 4.028 0.042 - 3TET C51 96 4.329 3.925 0.142 - 3TET C52 97 4.362 3.957 0.275 - 3TET C53 98 4.410 4.082 0.320 - 3TET O6 99 4.446 4.113 0.448 - 3TET C54 100 4.455 4.006 0.541 - 3TET C55 101 4.424 4.183 0.219 - 3TET C56 102 4.399 4.153 0.082 - 3TET C57 103 4.284 3.791 0.110 - 3TET C58 104 4.367 3.708 0.027 - 3TET C59 105 4.339 3.576 0.012 - 3TET C60 106 4.229 3.516 0.075 - 3TET C61 107 4.140 3.600 0.148 - 3TET C62 108 4.175 3.731 0.173 - 3TET C63 109 4.011 3.536 0.205 - 3TET N3 110 3.896 3.609 0.142 - 3TET C64 111 4.002 3.522 0.352 - 3TET C65 112 4.394 4.070 -0.202 - 3TET C66 113 4.375 4.050 -0.338 - 3TET H39 114 4.095 3.855 -0.308 - 3TET H40 115 4.144 3.879 -0.082 - 3TET H41 116 4.362 3.880 0.352 - 3TET H42 117 4.353 3.984 0.572 - 3TET H43 118 4.511 4.038 0.630 - 3TET H44 119 4.504 3.919 0.495 - 3TET H45 120 4.435 4.289 0.241 - 3TET H46 121 4.422 4.229 0.009 - 3TET H47 122 4.451 3.747 -0.030 - 3TET H48 123 4.404 3.513 -0.048 - 3TET H49 124 4.203 3.416 0.045 - 3TET H50 125 4.118 3.791 0.242 - 3TET H51 126 4.011 3.432 0.171 - 3TET H52 127 3.859 3.691 0.188 - 3TET H53 128 3.921 3.458 0.385 - 3TET H54 129 3.986 3.622 0.396 - 3TET H55 130 4.091 3.473 0.390 - 3TET H56 131 4.482 4.130 -0.180 - 3TET H57 132 4.447 4.090 -0.407 - 4TET C67 133 3.850 3.576 0.017 - 4TET O7 134 3.877 3.462 -0.024 - 4TET C68 135 3.771 3.675 -0.061 - 4TET C69 136 3.658 3.634 -0.128 - 4TET C70 137 3.593 3.727 -0.212 - 4TET C71 138 3.632 3.863 -0.217 - 4TET C72 139 3.547 3.960 -0.302 - 4TET C73 140 3.513 4.093 -0.255 - 4TET C74 141 3.450 4.177 -0.339 - 4TET C75 142 3.418 4.132 -0.468 - 4TET O8 143 3.361 4.228 -0.552 - 4TET C76 144 3.338 4.192 -0.690 - 4TET C77 145 3.444 3.999 -0.507 - 4TET C78 146 3.515 3.910 -0.425 - 4TET C79 147 3.529 4.135 -0.106 - 4TET C80 148 3.582 4.257 -0.069 - 4TET C81 149 3.599 4.300 0.063 - 4TET C82 150 3.568 4.213 0.167 - 4TET C83 151 3.521 4.081 0.138 - 4TET C84 152 3.486 4.050 0.003 - 4TET C85 153 3.486 3.987 0.247 - 4TET N4 154 3.587 3.887 0.258 - 4TET C86 155 3.354 3.919 0.238 - 4TET C87 156 3.733 3.906 -0.130 - 4TET C88 157 3.814 3.810 -0.065 - 4TET H58 158 3.617 3.534 -0.126 - 4TET H59 159 3.507 3.698 -0.271 - 4TET H60 160 3.423 4.279 -0.318 - 4TET H61 161 3.266 4.110 -0.701 - 4TET H62 162 3.430 4.164 -0.740 - 4TET H63 163 3.299 4.282 -0.740 - 4TET H64 164 3.402 3.959 -0.598 - 4TET H65 165 3.550 3.815 -0.465 - 4TET H66 166 3.600 4.329 -0.149 - 4TET H67 167 3.647 4.396 0.082 - 4TET H68 168 3.590 4.235 0.270 - 4TET H69 169 3.427 3.962 -0.021 - 4TET H70 170 3.486 4.042 0.340 - 4TET H71 171 3.621 3.857 0.167 - 4TET H72 172 3.364 3.845 0.157 - 4TET H73 173 3.280 3.993 0.210 - 4TET H74 174 3.314 3.868 0.327 - 4TET H75 175 3.766 4.010 -0.136 - 4TET H76 176 3.910 3.840 -0.025 - 5CAP C89 177 3.839 3.439 0.748 - 5CAP O9 178 3.921 3.347 0.668 - 5CAP H77 179 3.884 3.538 0.735 - 5CAP H78 180 3.849 3.407 0.853 - 5CAP H79 181 3.733 3.437 0.724 - 6CAP C90 182 3.725 4.054 0.680 - 6CAP C91 183 3.766 3.943 0.580 - 6CAP C92 184 3.787 3.820 0.658 - 6CAP C93 185 3.899 3.982 0.514 - 6CAP O10 186 3.660 3.940 0.478 - 6CAP C94 187 3.669 3.866 0.362 - 6CAP O11 188 3.750 3.779 0.340 - 6CAP H80 189 3.808 4.064 0.752 - 6CAP H81 190 3.635 4.029 0.739 - 6CAP H82 191 3.707 4.148 0.629 - 6CAP H83 192 3.818 3.739 0.591 - 6CAP H84 193 3.689 3.796 0.700 - 6CAP H85 194 3.859 3.833 0.739 - 6CAP H86 195 3.965 4.025 0.590 - 6CAP H87 196 3.947 3.901 0.460 - 6CAP H88 197 3.883 4.058 0.436 - 4.31993 4.31993 4.31993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184600.0 - 197 - 1TET C1 1 3.780 2.901 0.699 - 1TET O1 2 3.719 2.818 0.769 - 1TET C2 3 3.882 2.858 0.594 - 1TET C3 4 3.869 2.733 0.537 - 1TET C4 5 3.948 2.678 0.438 - 1TET C5 6 4.057 2.753 0.391 - 1TET C6 7 4.138 2.700 0.279 - 1TET C7 8 4.169 2.775 0.158 - 1TET C8 9 4.248 2.712 0.059 - 1TET C9 10 4.279 2.580 0.063 - 1TET O2 11 4.348 2.530 -0.048 - 1TET C10 12 4.417 2.409 -0.029 - 1TET C11 13 4.235 2.504 0.175 - 1TET C12 14 4.176 2.562 0.281 - 1TET C13 15 4.127 2.915 0.137 - 1TET C14 16 4.219 3.017 0.141 - 1TET C15 17 4.174 3.152 0.131 - 1TET C16 18 4.042 3.181 0.107 - 1TET C17 19 3.944 3.078 0.123 - 1TET C18 20 3.992 2.943 0.131 - 1TET C19 21 3.799 3.110 0.121 - 1TET N1 22 3.764 3.203 0.013 - 1TET C20 23 3.765 3.164 0.260 - 1TET C21 24 4.073 2.881 0.442 - 1TET C22 25 3.989 2.935 0.541 - 1TET H1 26 3.788 2.670 0.573 - 1TET H2 27 3.934 2.578 0.401 - 1TET H3 28 4.267 2.769 -0.031 - 1TET H4 29 4.461 2.412 0.071 - 1TET H5 30 4.496 2.388 -0.102 - 1TET H6 31 4.349 2.324 -0.037 - 1TET H7 32 4.254 2.397 0.177 - 1TET H8 33 4.158 2.504 0.369 - 1TET H9 34 4.326 3.002 0.137 - 1TET H10 35 4.248 3.231 0.125 - 1TET H11 36 4.010 3.284 0.098 - 1TET H12 37 3.925 2.859 0.148 - 1TET H13 38 3.741 3.017 0.115 - 1TET H14 39 3.804 3.296 0.022 - 1TET H15 40 3.656 3.155 0.266 - 1TET H16 41 3.810 3.262 0.280 - 1TET H17 42 3.812 3.098 0.333 - 1TET H18 43 4.154 2.943 0.406 - 1TET H19 44 4.014 3.035 0.574 - 2TET C23 45 3.713 3.165 -0.113 - 2TET O3 46 3.697 3.043 -0.124 - 2TET C24 47 3.696 3.253 -0.225 - 2TET C25 48 3.708 3.391 -0.210 - 2TET C26 49 3.684 3.480 -0.319 - 2TET C27 50 3.634 3.432 -0.438 - 2TET C28 51 3.600 3.520 -0.547 - 2TET C29 52 3.695 3.587 -0.630 - 2TET C30 53 3.641 3.676 -0.726 - 2TET C31 54 3.502 3.689 -0.751 - 2TET O4 55 3.444 3.768 -0.844 - 2TET C32 56 3.527 3.814 -0.950 - 2TET C33 57 3.414 3.617 -0.677 - 2TET C34 58 3.461 3.532 -0.573 - 2TET C35 59 3.846 3.580 -0.622 - 2TET C36 60 3.909 3.456 -0.598 - 2TET C37 61 4.044 3.443 -0.596 - 2TET C38 62 4.126 3.560 -0.627 - 2TET C39 63 4.067 3.684 -0.654 - 2TET C40 64 3.927 3.689 -0.650 - 2TET C41 65 4.149 3.807 -0.681 - 2TET N2 66 4.175 3.850 -0.544 - 2TET C42 67 4.079 3.921 -0.756 - 2TET C43 68 3.620 3.293 -0.451 - 2TET C44 69 3.650 3.200 -0.348 - 2TET H20 70 3.738 3.445 -0.120 - 2TET H21 71 3.701 3.587 -0.318 - 2TET H22 72 3.711 3.727 -0.792 - 2TET H23 73 3.600 3.890 -0.920 - 2TET H24 74 3.464 3.853 -1.029 - 2TET H25 75 3.584 3.730 -0.991 - 2TET H26 76 3.308 3.624 -0.700 - 2TET H27 77 3.397 3.481 -0.501 - 2TET H28 78 3.842 3.371 -0.583 - 2TET H29 79 4.081 3.343 -0.577 - 2TET H30 80 4.234 3.550 -0.635 - 2TET H31 81 3.878 3.786 -0.654 - 2TET H32 82 4.241 3.776 -0.731 - 2TET H33 83 4.110 3.826 -0.470 - 2TET H34 84 4.040 3.887 -0.854 - 2TET H35 85 4.148 4.001 -0.787 - 2TET H36 86 4.006 3.980 -0.699 - 2TET H37 87 3.586 3.255 -0.546 - 2TET H38 88 3.638 3.094 -0.368 - 3TET C45 89 4.279 3.931 -0.503 - 3TET O5 90 4.352 3.969 -0.593 - 3TET C46 91 4.297 3.976 -0.365 - 3TET C47 92 4.204 3.929 -0.267 - 3TET C48 93 4.221 3.962 -0.132 - 3TET C49 94 4.324 4.049 -0.088 - 3TET C50 95 4.341 4.085 0.056 - 3TET C51 96 4.322 3.996 0.164 - 3TET C52 97 4.321 4.051 0.297 - 3TET C53 98 4.345 4.185 0.322 - 3TET O6 99 4.341 4.224 0.453 - 3TET C54 100 4.289 4.350 0.478 - 3TET C55 101 4.371 4.274 0.215 - 3TET C56 102 4.367 4.222 0.082 - 3TET C57 103 4.306 3.847 0.154 - 3TET C58 104 4.388 3.777 0.068 - 3TET C59 105 4.364 3.639 0.049 - 3TET C60 106 4.257 3.572 0.112 - 3TET C61 107 4.173 3.643 0.202 - 3TET C62 108 4.194 3.788 0.221 - 3TET C63 109 4.055 3.575 0.261 - 3TET N3 110 3.928 3.641 0.228 - 3TET C64 111 4.065 3.582 0.420 - 3TET C65 112 4.409 4.102 -0.188 - 3TET C66 113 4.400 4.060 -0.321 - 3TET H39 114 4.112 3.877 -0.296 - 3TET H40 115 4.149 3.919 -0.063 - 3TET H41 116 4.294 3.986 0.379 - 3TET H42 117 4.185 4.362 0.445 - 3TET H43 118 4.352 4.434 0.447 - 3TET H44 119 4.281 4.356 0.587 - 3TET H45 120 4.395 4.379 0.223 - 3TET H46 121 4.373 4.290 -0.002 - 3TET H47 122 4.465 3.828 0.011 - 3TET H48 123 4.432 3.583 -0.015 - 3TET H49 124 4.231 3.469 0.091 - 3TET H50 125 4.124 3.848 0.278 - 3TET H51 126 4.060 3.470 0.229 - 3TET H52 127 3.914 3.738 0.255 - 3TET H53 128 4.039 3.683 0.453 - 3TET H54 129 4.169 3.563 0.447 - 3TET H55 130 3.999 3.509 0.468 - 3TET H56 131 4.484 4.176 -0.163 - 3TET H57 132 4.461 4.098 -0.402 - 4TET C67 133 3.829 3.587 0.140 - 4TET O7 134 3.833 3.469 0.119 - 4TET C68 135 3.753 3.679 0.054 - 4TET C69 136 3.625 3.638 0.006 - 4TET C70 137 3.552 3.712 -0.086 - 4TET C71 138 3.604 3.831 -0.135 - 4TET C72 139 3.527 3.909 -0.227 - 4TET C73 140 3.488 4.047 -0.220 - 4TET C74 141 3.411 4.101 -0.326 - 4TET C75 142 3.371 4.024 -0.439 - 4TET O8 143 3.285 4.077 -0.540 - 4TET C76 144 3.293 4.016 -0.667 - 4TET C77 145 3.408 3.889 -0.439 - 4TET C78 146 3.482 3.834 -0.333 - 4TET C79 147 3.524 4.128 -0.104 - 4TET C80 148 3.578 4.252 -0.117 - 4TET C81 149 3.593 4.324 0.002 - 4TET C82 150 3.563 4.271 0.128 - 4TET C83 151 3.515 4.141 0.138 - 4TET C84 152 3.495 4.070 0.019 - 4TET C85 153 3.499 4.069 0.269 - 4TET N4 154 3.600 3.969 0.281 - 4TET C86 155 3.366 3.988 0.296 - 4TET C87 156 3.724 3.879 -0.078 - 4TET C88 157 3.808 3.803 0.008 - 4TET H58 158 3.579 3.546 0.042 - 4TET H59 159 3.456 3.678 -0.125 - 4TET H60 160 3.377 4.203 -0.312 - 4TET H61 161 3.236 4.075 -0.739 - 4TET H62 162 3.251 3.914 -0.666 - 4TET H63 163 3.398 4.019 -0.697 - 4TET H64 164 3.376 3.822 -0.519 - 4TET H65 165 3.497 3.726 -0.336 - 4TET H66 166 3.602 4.296 -0.214 - 4TET H67 167 3.640 4.421 0.001 - 4TET H68 168 3.586 4.321 0.221 - 4TET H69 169 3.451 3.971 0.020 - 4TET H70 170 3.509 4.141 0.350 - 4TET H71 171 3.588 3.883 0.225 - 4TET H72 172 3.358 3.954 0.399 - 4TET H73 173 3.359 3.893 0.241 - 4TET H74 174 3.280 4.054 0.278 - 4TET H75 175 3.761 3.973 -0.119 - 4TET H76 176 3.905 3.845 0.034 - 5CAP C89 177 3.696 3.085 0.831 - 5CAP O9 178 3.764 3.038 0.714 - 5CAP H77 179 3.745 3.059 0.925 - 5CAP H78 180 3.594 3.047 0.844 - 5CAP H79 181 3.692 3.194 0.828 - 6CAP C90 182 3.871 4.305 0.434 - 6CAP C91 183 3.886 4.158 0.390 - 6CAP C92 184 3.980 4.083 0.482 - 6CAP C93 185 3.950 4.161 0.249 - 6CAP O10 186 3.754 4.105 0.395 - 6CAP C94 187 3.723 3.987 0.337 - 6CAP O11 188 3.793 3.901 0.315 - 6CAP H80 189 3.793 4.351 0.375 - 6CAP H81 190 3.968 4.356 0.428 - 6CAP H82 191 3.842 4.297 0.539 - 6CAP H83 192 4.055 4.151 0.525 - 6CAP H84 193 4.031 4.003 0.429 - 6CAP H85 194 3.922 4.042 0.565 - 6CAP H86 195 3.952 4.061 0.205 - 6CAP H87 196 3.901 4.228 0.177 - 6CAP H88 197 4.051 4.201 0.258 - 4.31613 4.31613 4.31613 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 185000.0 - 197 - 1TET C1 1 3.737 3.057 0.582 - 1TET O1 2 3.615 3.065 0.593 - 1TET C2 3 3.790 2.937 0.509 - 1TET C3 4 3.716 2.837 0.450 - 1TET C4 5 3.788 2.735 0.382 - 1TET C5 6 3.929 2.726 0.381 - 1TET C6 7 3.999 2.624 0.301 - 1TET C7 8 4.078 2.662 0.191 - 1TET C8 9 4.143 2.561 0.118 - 1TET C9 10 4.129 2.427 0.146 - 1TET O2 11 4.194 2.339 0.062 - 1TET C10 12 4.272 2.234 0.137 - 1TET C11 13 4.061 2.397 0.262 - 1TET C12 14 3.984 2.492 0.329 - 1TET C13 15 4.086 2.801 0.143 - 1TET C14 16 4.211 2.848 0.100 - 1TET C15 17 4.224 2.977 0.050 - 1TET C16 18 4.118 3.061 0.044 - 1TET C17 19 3.987 3.012 0.068 - 1TET C18 20 3.974 2.882 0.119 - 1TET C19 21 3.857 3.093 0.061 - 1TET N1 22 3.856 3.177 -0.058 - 1TET C20 23 3.844 3.181 0.186 - 1TET C21 24 4.000 2.825 0.449 - 1TET C22 25 3.929 2.933 0.500 - 1TET H1 26 3.609 2.845 0.445 - 1TET H2 27 3.736 2.651 0.337 - 1TET H3 28 4.204 2.596 0.036 - 1TET H4 29 4.211 2.146 0.158 - 1TET H5 30 4.316 2.273 0.229 - 1TET H6 31 4.348 2.198 0.067 - 1TET H7 32 4.049 2.295 0.297 - 1TET H8 33 3.924 2.463 0.414 - 1TET H9 34 4.294 2.779 0.112 - 1TET H10 35 4.325 3.008 0.022 - 1TET H11 36 4.129 3.165 0.013 - 1TET H12 37 3.874 2.841 0.137 - 1TET H13 38 3.767 3.031 0.070 - 1TET H14 39 3.915 3.260 -0.062 - 1TET H15 40 3.745 3.228 0.181 - 1TET H16 41 3.924 3.255 0.199 - 1TET H17 42 3.847 3.112 0.272 - 1TET H18 43 4.109 2.820 0.453 - 1TET H19 44 3.988 3.013 0.542 - 2TET C23 45 3.795 3.133 -0.174 - 2TET O3 46 3.753 3.016 -0.176 - 2TET C24 47 3.781 3.223 -0.286 - 2TET C25 48 3.817 3.355 -0.273 - 2TET C26 49 3.781 3.449 -0.373 - 2TET C27 50 3.715 3.407 -0.490 - 2TET C28 51 3.672 3.508 -0.585 - 2TET C29 52 3.757 3.600 -0.655 - 2TET C30 53 3.700 3.686 -0.745 - 2TET C31 54 3.566 3.688 -0.773 - 2TET O4 55 3.506 3.767 -0.867 - 2TET C32 56 3.572 3.803 -0.986 - 2TET C33 57 3.484 3.596 -0.715 - 2TET C34 58 3.537 3.508 -0.623 - 2TET C35 59 3.906 3.594 -0.637 - 2TET C36 60 3.982 3.476 -0.626 - 2TET C37 61 4.122 3.476 -0.621 - 2TET C38 62 4.189 3.601 -0.628 - 2TET C39 63 4.115 3.720 -0.629 - 2TET C40 64 3.980 3.719 -0.634 - 2TET C41 65 4.188 3.853 -0.644 - 2TET N2 66 4.203 3.904 -0.512 - 2TET C42 67 4.133 3.946 -0.757 - 2TET C43 68 3.675 3.272 -0.500 - 2TET C44 69 3.713 3.180 -0.396 - 2TET H20 70 3.864 3.398 -0.185 - 2TET H21 71 3.812 3.553 -0.372 - 2TET H22 72 3.754 3.767 -0.795 - 2TET H23 73 3.630 3.893 -0.971 - 2TET H24 74 3.509 3.833 -1.071 - 2TET H25 75 3.631 3.717 -1.019 - 2TET H26 76 3.384 3.593 -0.756 - 2TET H27 77 3.477 3.431 -0.574 - 2TET H28 78 3.932 3.380 -0.627 - 2TET H29 79 4.169 3.380 -0.612 - 2TET H30 80 4.295 3.600 -0.653 - 2TET H31 81 3.937 3.817 -0.646 - 2TET H32 82 4.285 3.821 -0.685 - 2TET H33 83 4.126 3.888 -0.448 - 2TET H34 84 4.212 4.003 -0.808 - 2TET H35 85 4.069 4.018 -0.708 - 2TET H36 86 4.077 3.893 -0.835 - 2TET H37 87 3.605 3.246 -0.578 - 2TET H38 88 3.678 3.077 -0.403 - 3TET C45 89 4.299 4.001 -0.479 - 3TET O5 90 4.383 4.027 -0.565 - 3TET C46 91 4.302 4.054 -0.340 - 3TET C47 92 4.193 4.017 -0.245 - 3TET C48 93 4.196 4.065 -0.117 - 3TET C49 94 4.307 4.142 -0.073 - 3TET C50 95 4.318 4.181 0.066 - 3TET C51 96 4.339 4.088 0.172 - 3TET C52 97 4.351 4.135 0.304 - 3TET C53 98 4.341 4.266 0.337 - 3TET O6 99 4.348 4.301 0.474 - 3TET C54 100 4.283 4.424 0.505 - 3TET C55 101 4.332 4.363 0.227 - 3TET C56 102 4.322 4.322 0.095 - 3TET C57 103 4.351 3.950 0.151 - 3TET C58 104 4.460 3.890 0.083 - 3TET C59 105 4.461 3.748 0.068 - 3TET C60 106 4.358 3.669 0.111 - 3TET C61 107 4.242 3.725 0.167 - 3TET C62 108 4.239 3.865 0.189 - 3TET C63 109 4.128 3.638 0.216 - 3TET N3 110 4.005 3.684 0.151 - 3TET C64 111 4.123 3.645 0.368 - 3TET C65 112 4.413 4.184 -0.161 - 3TET C66 113 4.404 4.141 -0.296 - 3TET H39 114 4.107 3.958 -0.270 - 3TET H40 115 4.121 4.042 -0.043 - 3TET H41 116 4.365 4.054 0.375 - 3TET H42 117 4.247 4.431 0.608 - 3TET H43 118 4.192 4.437 0.444 - 3TET H44 119 4.351 4.508 0.486 - 3TET H45 120 4.327 4.469 0.248 - 3TET H46 121 4.309 4.393 0.014 - 3TET H47 122 4.543 3.949 0.049 - 3TET H48 123 4.548 3.708 0.018 - 3TET H49 124 4.359 3.562 0.096 - 3TET H50 125 4.153 3.910 0.239 - 3TET H51 126 4.147 3.532 0.197 - 3TET H52 127 3.967 3.773 0.183 - 3TET H53 128 4.219 3.621 0.417 - 3TET H54 129 4.045 3.581 0.410 - 3TET H55 130 4.088 3.743 0.401 - 3TET H56 131 4.490 4.249 -0.120 - 3TET H57 132 4.476 4.180 -0.367 - 4TET C67 133 3.923 3.609 0.064 - 4TET O7 134 3.944 3.488 0.052 - 4TET C68 135 3.804 3.668 0.002 - 4TET C69 136 3.696 3.581 -0.032 - 4TET C70 137 3.588 3.636 -0.105 - 4TET C71 138 3.586 3.770 -0.143 - 4TET C72 139 3.470 3.826 -0.215 - 4TET C73 140 3.402 3.941 -0.173 - 4TET C74 141 3.281 3.978 -0.236 - 4TET C75 142 3.222 3.899 -0.330 - 4TET O8 143 3.106 3.920 -0.395 - 4TET C76 144 3.017 4.018 -0.337 - 4TET C77 145 3.294 3.792 -0.381 - 4TET C78 146 3.417 3.756 -0.322 - 4TET C79 147 3.443 4.026 -0.061 - 4TET C80 148 3.463 4.159 -0.082 - 4TET C81 149 3.513 4.240 0.024 - 4TET C82 150 3.534 4.187 0.152 - 4TET C83 151 3.513 4.045 0.177 - 4TET C84 152 3.460 3.969 0.070 - 4TET C85 153 3.539 3.993 0.315 - 4TET N4 154 3.657 3.917 0.313 - 4TET C86 155 3.422 3.911 0.372 - 4TET C87 156 3.694 3.856 -0.114 - 4TET C88 157 3.801 3.805 -0.046 - 4TET H58 158 3.698 3.482 0.012 - 4TET H59 159 3.506 3.567 -0.122 - 4TET H60 160 3.241 4.075 -0.207 - 4TET H61 161 2.928 4.023 -0.401 - 4TET H62 162 3.069 4.114 -0.345 - 4TET H63 163 2.985 3.994 -0.234 - 4TET H64 164 3.260 3.738 -0.469 - 4TET H65 165 3.466 3.668 -0.364 - 4TET H66 166 3.449 4.203 -0.180 - 4TET H67 167 3.527 4.347 0.005 - 4TET H68 168 3.569 4.249 0.234 - 4TET H69 169 3.436 3.864 0.085 - 4TET H70 170 3.544 4.074 0.389 - 4TET H71 171 3.669 3.835 0.254 - 4TET H72 172 3.441 3.853 0.464 - 4TET H73 173 3.385 3.839 0.299 - 4TET H74 174 3.338 3.979 0.389 - 4TET H75 175 3.688 3.960 -0.146 - 4TET H76 176 3.892 3.865 -0.040 - 5CAP C89 177 3.763 3.259 0.705 - 5CAP O9 178 3.827 3.149 0.634 - 5CAP H77 179 3.712 3.322 0.633 - 5CAP H78 180 3.840 3.319 0.753 - 5CAP H79 181 3.692 3.219 0.780 - 6CAP C90 182 3.866 4.337 0.405 - 6CAP C91 183 3.910 4.195 0.367 - 6CAP C92 184 3.989 4.129 0.480 - 6CAP C93 185 3.989 4.203 0.231 - 6CAP O10 186 3.783 4.122 0.350 - 6CAP C94 187 3.781 3.983 0.328 - 6CAP O11 188 3.874 3.912 0.305 - 6CAP H80 189 3.805 4.344 0.495 - 6CAP H81 190 3.811 4.382 0.322 - 6CAP H82 191 3.950 4.406 0.417 - 6CAP H83 192 3.927 4.115 0.569 - 6CAP H84 193 4.080 4.187 0.502 - 6CAP H85 194 4.031 4.034 0.448 - 6CAP H86 195 4.084 4.253 0.250 - 6CAP H87 196 4.008 4.104 0.187 - 6CAP H88 197 3.928 4.262 0.164 - 4.31530 4.31530 4.31530 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 185400.0 - 197 - 1TET C1 1 3.792 3.057 0.625 - 1TET O1 2 3.746 2.949 0.660 - 1TET C2 3 3.910 3.053 0.534 - 1TET C3 4 3.949 2.936 0.451 - 1TET C4 5 4.057 2.944 0.368 - 1TET C5 6 4.126 3.064 0.348 - 1TET C6 7 4.234 3.074 0.255 - 1TET C7 8 4.225 3.044 0.118 - 1TET C8 9 4.339 3.056 0.037 - 1TET C9 10 4.460 3.108 0.088 - 1TET O2 11 4.559 3.145 -0.004 - 1TET C10 12 4.689 3.179 0.040 - 1TET C11 13 4.466 3.138 0.225 - 1TET C12 14 4.354 3.116 0.308 - 1TET C13 15 4.108 2.984 0.056 - 1TET C14 16 4.128 2.880 -0.037 - 1TET C15 17 4.015 2.814 -0.095 - 1TET C16 18 3.886 2.860 -0.066 - 1TET C17 19 3.861 2.967 0.026 - 1TET C18 20 3.976 3.021 0.087 - 1TET C19 21 3.719 3.015 0.052 - 1TET N1 22 3.680 3.112 -0.052 - 1TET C20 23 3.684 3.057 0.194 - 1TET C21 24 4.097 3.174 0.430 - 1TET C22 25 3.995 3.162 0.525 - 1TET H1 26 3.903 2.839 0.466 - 1TET H2 27 4.086 2.860 0.305 - 1TET H3 28 4.334 3.045 -0.071 - 1TET H4 29 4.762 3.174 -0.041 - 1TET H5 30 4.714 3.111 0.123 - 1TET H6 31 4.693 3.277 0.090 - 1TET H7 32 4.552 3.195 0.258 - 1TET H8 33 4.366 3.130 0.415 - 1TET H9 34 4.228 2.851 -0.065 - 1TET H10 35 4.034 2.732 -0.163 - 1TET H11 36 3.804 2.804 -0.110 - 1TET H12 37 3.964 3.102 0.158 - 1TET H13 38 3.656 2.927 0.037 - 1TET H14 39 3.696 3.210 -0.028 - 1TET H15 40 3.578 3.084 0.201 - 1TET H16 41 3.746 3.143 0.223 - 1TET H17 42 3.704 2.975 0.263 - 1TET H18 43 4.146 3.271 0.429 - 1TET H19 44 3.974 3.246 0.590 - 2TET C23 45 3.622 3.082 -0.174 - 2TET O3 46 3.592 2.962 -0.199 - 2TET C24 47 3.594 3.184 -0.283 - 2TET C25 48 3.621 3.322 -0.259 - 2TET C26 49 3.592 3.420 -0.353 - 2TET C27 50 3.534 3.384 -0.473 - 2TET C28 51 3.515 3.490 -0.571 - 2TET C29 52 3.623 3.548 -0.639 - 2TET C30 53 3.592 3.662 -0.714 - 2TET C31 54 3.461 3.717 -0.729 - 2TET O4 55 3.418 3.822 -0.807 - 2TET C32 56 3.509 3.867 -0.899 - 2TET C33 57 3.355 3.657 -0.660 - 2TET C34 58 3.388 3.549 -0.575 - 2TET C35 59 3.770 3.500 -0.622 - 2TET C36 60 3.801 3.356 -0.624 - 2TET C37 61 3.934 3.310 -0.622 - 2TET C38 62 4.041 3.403 -0.619 - 2TET C39 63 4.017 3.542 -0.612 - 2TET C40 64 3.878 3.589 -0.613 - 2TET C41 65 4.135 3.631 -0.611 - 2TET N2 66 4.148 3.693 -0.481 - 2TET C42 67 4.131 3.750 -0.707 - 2TET C43 68 3.493 3.249 -0.499 - 2TET C44 69 3.522 3.157 -0.400 - 2TET H20 70 3.675 3.338 -0.167 - 2TET H21 71 3.621 3.521 -0.327 - 2TET H22 72 3.680 3.700 -0.764 - 2TET H23 73 3.451 3.926 -0.971 - 2TET H24 74 3.562 3.785 -0.947 - 2TET H25 75 3.576 3.943 -0.859 - 2TET H26 76 3.253 3.691 -0.662 - 2TET H27 77 3.313 3.496 -0.518 - 2TET H28 78 3.727 3.277 -0.638 - 2TET H29 79 3.949 3.202 -0.617 - 2TET H30 80 4.140 3.360 -0.616 - 2TET H31 81 3.862 3.696 -0.599 - 2TET H32 82 4.222 3.567 -0.626 - 2TET H33 83 4.067 3.694 -0.419 - 2TET H34 84 4.044 3.813 -0.683 - 2TET H35 85 4.102 3.730 -0.810 - 2TET H36 86 4.220 3.813 -0.701 - 2TET H37 87 3.450 3.231 -0.598 - 2TET H38 88 3.496 3.053 -0.420 - 3TET C45 89 4.267 3.753 -0.433 - 3TET O5 90 4.364 3.744 -0.504 - 3TET C46 91 4.285 3.795 -0.288 - 3TET C47 92 4.186 3.781 -0.192 - 3TET C48 93 4.203 3.829 -0.062 - 3TET C49 94 4.319 3.894 -0.022 - 3TET C50 95 4.339 3.936 0.125 - 3TET C51 96 4.307 3.854 0.235 - 3TET C52 97 4.326 3.904 0.371 - 3TET C53 98 4.372 4.035 0.396 - 3TET O6 99 4.390 4.070 0.525 - 3TET C54 100 4.404 4.210 0.553 - 3TET C55 101 4.410 4.109 0.281 - 3TET C56 102 4.386 4.066 0.148 - 3TET C57 103 4.266 3.714 0.213 - 3TET C58 104 4.356 3.626 0.148 - 3TET C59 105 4.318 3.492 0.134 - 3TET C60 106 4.194 3.445 0.185 - 3TET C61 107 4.104 3.535 0.237 - 3TET C62 108 4.138 3.667 0.251 - 3TET C63 109 3.958 3.502 0.278 - 3TET N3 110 3.879 3.574 0.186 - 3TET C64 111 3.918 3.540 0.418 - 3TET C65 112 4.419 3.920 -0.118 - 3TET C66 113 4.404 3.869 -0.248 - 3TET H39 114 4.090 3.734 -0.208 - 3TET H40 115 4.123 3.816 0.011 - 3TET H41 116 4.293 3.836 0.449 - 3TET H42 117 4.509 4.235 0.537 - 3TET H43 118 4.379 4.233 0.658 - 3TET H44 119 4.348 4.282 0.495 - 3TET H45 120 4.457 4.206 0.291 - 3TET H46 121 4.412 4.131 0.066 - 3TET H47 122 4.449 3.664 0.108 - 3TET H48 123 4.381 3.424 0.081 - 3TET H49 124 4.162 3.342 0.177 - 3TET H50 125 4.077 3.740 0.304 - 3TET H51 126 3.931 3.397 0.262 - 3TET H52 127 3.873 3.672 0.211 - 3TET H53 128 3.927 3.649 0.431 - 3TET H54 129 3.986 3.495 0.490 - 3TET H55 130 3.817 3.502 0.436 - 3TET H56 131 4.511 3.964 -0.079 - 3TET H57 132 4.487 3.881 -0.317 - 4TET C67 133 3.793 3.536 0.086 - 4TET O7 134 3.770 3.416 0.062 - 4TET C68 135 3.728 3.637 0.004 - 4TET C69 136 3.780 3.764 -0.021 - 4TET C70 137 3.717 3.863 -0.091 - 4TET C71 138 3.598 3.836 -0.157 - 4TET C72 139 3.530 3.933 -0.248 - 4TET C73 140 3.509 4.070 -0.213 - 4TET C74 141 3.451 4.155 -0.311 - 4TET C75 142 3.412 4.110 -0.432 - 4TET O8 143 3.359 4.198 -0.518 - 4TET C76 144 3.379 4.180 -0.657 - 4TET C77 145 3.430 3.972 -0.461 - 4TET C78 146 3.489 3.888 -0.373 - 4TET C79 147 3.549 4.134 -0.089 - 4TET C80 148 3.611 4.257 -0.087 - 4TET C81 149 3.649 4.315 0.041 - 4TET C82 150 3.610 4.254 0.162 - 4TET C83 151 3.547 4.133 0.160 - 4TET C84 152 3.518 4.073 0.037 - 4TET C85 153 3.539 4.066 0.292 - 4TET N4 154 3.622 3.944 0.296 - 4TET C86 155 3.398 4.033 0.340 - 4TET C87 156 3.539 3.710 -0.136 - 4TET C88 157 3.599 3.618 -0.056 - 4TET H58 158 3.876 3.782 0.026 - 4TET H59 159 3.767 3.958 -0.103 - 4TET H60 160 3.437 4.261 -0.287 - 4TET H61 161 3.476 4.146 -0.693 - 4TET H62 162 3.349 4.273 -0.706 - 4TET H63 163 3.315 4.101 -0.696 - 4TET H64 164 3.406 3.922 -0.554 - 4TET H65 165 3.503 3.785 -0.402 - 4TET H66 166 3.633 4.306 -0.181 - 4TET H67 167 3.716 4.398 0.053 - 4TET H68 168 3.637 4.313 0.249 - 4TET H69 169 3.469 3.976 0.035 - 4TET H70 170 3.572 4.132 0.372 - 4TET H71 171 3.592 3.863 0.241 - 4TET H72 172 3.356 3.959 0.272 - 4TET H73 173 3.345 4.129 0.352 - 4TET H74 174 3.395 3.982 0.438 - 4TET H75 175 3.445 3.687 -0.185 - 4TET H76 176 3.549 3.525 -0.034 - 5CAP C89 177 3.623 3.171 0.736 - 5CAP O9 178 3.738 3.179 0.651 - 5CAP H77 179 3.579 3.269 0.755 - 5CAP H78 180 3.648 3.135 0.835 - 5CAP H79 181 3.549 3.106 0.689 - 6CAP C90 182 4.015 3.991 0.492 - 6CAP C91 183 3.954 4.081 0.382 - 6CAP C92 184 4.026 4.071 0.245 - 6CAP C93 185 3.968 4.229 0.424 - 6CAP O10 186 3.809 4.061 0.379 - 6CAP C94 187 3.757 3.955 0.319 - 6CAP O11 188 3.819 3.852 0.286 - 6CAP H80 189 4.019 3.889 0.453 - 6CAP H81 190 3.950 4.002 0.579 - 6CAP H82 191 4.116 4.031 0.507 - 6CAP H83 192 4.052 3.965 0.234 - 6CAP H84 193 4.121 4.126 0.248 - 6CAP H85 194 3.968 4.101 0.158 - 6CAP H86 195 3.898 4.287 0.362 - 6CAP H87 196 3.943 4.235 0.531 - 6CAP H88 197 4.071 4.266 0.417 - 4.33006 4.33006 4.33006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 185600.0 - 197 - 1TET C1 1 3.658 3.034 0.628 - 1TET O1 2 3.602 2.922 0.621 - 1TET C2 3 3.788 3.047 0.554 - 1TET C3 4 3.823 2.945 0.466 - 1TET C4 5 3.943 2.960 0.389 - 1TET C5 6 4.027 3.073 0.412 - 1TET C6 7 4.157 3.097 0.338 - 1TET C7 8 4.182 3.059 0.204 - 1TET C8 9 4.313 3.065 0.159 - 1TET C9 10 4.424 3.103 0.237 - 1TET O2 11 4.545 3.096 0.170 - 1TET C10 12 4.650 3.191 0.213 - 1TET C11 13 4.397 3.144 0.364 - 1TET C12 14 4.270 3.139 0.416 - 1TET C13 15 4.073 3.020 0.108 - 1TET C14 16 4.103 2.913 0.021 - 1TET C15 17 4.016 2.875 -0.078 - 1TET C16 18 3.887 2.936 -0.091 - 1TET C17 19 3.854 3.044 -0.012 - 1TET C18 20 3.948 3.085 0.090 - 1TET C19 21 3.724 3.105 -0.022 - 1TET N1 22 3.722 3.208 -0.127 - 1TET C20 23 3.669 3.151 0.110 - 1TET C21 24 3.987 3.170 0.501 - 1TET C22 25 3.873 3.159 0.576 - 1TET H1 26 3.768 2.852 0.457 - 1TET H2 27 3.979 2.885 0.319 - 1TET H3 28 4.340 3.052 0.055 - 1TET H4 29 4.628 3.289 0.172 - 1TET H5 30 4.746 3.151 0.181 - 1TET H6 31 4.656 3.198 0.322 - 1TET H7 32 4.475 3.193 0.423 - 1TET H8 33 4.265 3.170 0.519 - 1TET H9 34 4.200 2.868 0.037 - 1TET H10 35 4.044 2.784 -0.132 - 1TET H11 36 3.814 2.899 -0.164 - 1TET H12 37 3.928 3.170 0.156 - 1TET H13 38 3.658 3.021 -0.043 - 1TET H14 39 3.780 3.293 -0.121 - 1TET H15 40 3.564 3.183 0.107 - 1TET H16 41 3.721 3.241 0.147 - 1TET H17 42 3.692 3.079 0.188 - 1TET H18 43 4.050 3.258 0.513 - 1TET H19 44 3.846 3.228 0.655 - 2TET C23 45 3.623 3.209 -0.226 - 2TET O3 46 3.546 3.118 -0.238 - 2TET C24 47 3.620 3.311 -0.329 - 2TET C25 48 3.709 3.423 -0.319 - 2TET C26 49 3.715 3.517 -0.425 - 2TET C27 50 3.622 3.505 -0.538 - 2TET C28 51 3.620 3.609 -0.645 - 2TET C29 52 3.733 3.623 -0.725 - 2TET C30 53 3.723 3.724 -0.824 - 2TET C31 54 3.614 3.808 -0.843 - 2TET O4 55 3.620 3.901 -0.946 - 2TET C32 56 3.546 4.022 -0.927 - 2TET C33 57 3.503 3.788 -0.764 - 2TET C34 58 3.505 3.682 -0.669 - 2TET C35 59 3.864 3.557 -0.713 - 2TET C36 60 3.868 3.417 -0.704 - 2TET C37 61 3.987 3.353 -0.697 - 2TET C38 62 4.110 3.420 -0.697 - 2TET C39 63 4.112 3.559 -0.711 - 2TET C40 64 3.987 3.628 -0.715 - 2TET C41 65 4.238 3.631 -0.708 - 2TET N2 66 4.244 3.697 -0.579 - 2TET C42 67 4.253 3.739 -0.820 - 2TET C43 68 3.524 3.400 -0.536 - 2TET C44 69 3.521 3.302 -0.434 - 2TET H20 70 3.777 3.435 -0.236 - 2TET H21 71 3.782 3.601 -0.416 - 2TET H22 72 3.798 3.740 -0.901 - 2TET H23 73 3.579 4.101 -0.993 - 2TET H24 74 3.564 4.057 -0.825 - 2TET H25 75 3.438 4.006 -0.944 - 2TET H26 76 3.411 3.841 -0.786 - 2TET H27 77 3.419 3.663 -0.606 - 2TET H28 78 3.775 3.360 -0.705 - 2TET H29 79 3.989 3.245 -0.696 - 2TET H30 80 4.200 3.358 -0.692 - 2TET H31 81 3.995 3.736 -0.719 - 2TET H32 82 4.317 3.556 -0.719 - 2TET H33 83 4.155 3.721 -0.537 - 2TET H34 84 4.217 3.694 -0.912 - 2TET H35 85 4.356 3.776 -0.828 - 2TET H36 86 4.186 3.824 -0.801 - 2TET H37 87 3.452 3.404 -0.617 - 2TET H38 88 3.439 3.230 -0.434 - 3TET C45 89 4.365 3.733 -0.522 - 3TET O5 90 4.466 3.712 -0.584 - 3TET C46 91 4.367 3.793 -0.389 - 3TET C47 92 4.262 3.775 -0.293 - 3TET C48 93 4.274 3.825 -0.161 - 3TET C49 94 4.389 3.899 -0.123 - 3TET C50 95 4.401 3.948 0.013 - 3TET C51 96 4.373 3.873 0.131 - 3TET C52 97 4.382 3.936 0.253 - 3TET C53 98 4.404 4.072 0.267 - 3TET O6 99 4.407 4.122 0.400 - 3TET C54 100 4.385 4.261 0.421 - 3TET C55 101 4.434 4.141 0.154 - 3TET C56 102 4.437 4.082 0.027 - 3TET C57 103 4.337 3.724 0.129 - 3TET C58 104 4.423 3.635 0.067 - 3TET C59 105 4.391 3.496 0.053 - 3TET C60 106 4.270 3.452 0.106 - 3TET C61 107 4.178 3.538 0.169 - 3TET C62 108 4.214 3.679 0.177 - 3TET C63 109 4.049 3.490 0.227 - 3TET N3 110 3.938 3.567 0.173 - 3TET C64 111 4.052 3.508 0.376 - 3TET C65 112 4.500 3.910 -0.213 - 3TET C66 113 4.490 3.863 -0.346 - 3TET H39 114 4.175 3.710 -0.306 - 3TET H40 115 4.197 3.797 -0.089 - 3TET H41 116 4.366 3.890 0.350 - 3TET H42 117 4.291 4.282 0.373 - 3TET H43 118 4.466 4.321 0.380 - 3TET H44 119 4.378 4.275 0.530 - 3TET H45 120 4.458 4.247 0.155 - 3TET H46 121 4.457 4.140 -0.062 - 3TET H47 122 4.516 3.667 0.022 - 3TET H48 123 4.464 3.428 0.007 - 3TET H49 124 4.252 3.345 0.095 - 3TET H50 125 4.148 3.758 0.209 - 3TET H51 126 4.043 3.384 0.200 - 3TET H52 127 3.904 3.647 0.226 - 3TET H53 128 4.154 3.485 0.413 - 3TET H54 129 3.981 3.454 0.437 - 3TET H55 130 4.050 3.615 0.397 - 3TET H56 131 4.580 3.969 -0.170 - 3TET H57 132 4.581 3.881 -0.404 - 4TET C67 133 3.864 3.522 0.067 - 4TET O7 134 3.889 3.413 0.008 - 4TET C68 135 3.757 3.606 0.007 - 4TET C69 136 3.776 3.744 -0.006 - 4TET C70 137 3.686 3.820 -0.075 - 4TET C71 138 3.557 3.769 -0.105 - 4TET C72 139 3.454 3.849 -0.167 - 4TET C73 140 3.412 3.971 -0.109 - 4TET C74 141 3.312 4.042 -0.175 - 4TET C75 142 3.255 4.000 -0.294 - 4TET O8 143 3.145 4.070 -0.333 - 4TET C76 144 3.065 4.020 -0.439 - 4TET C77 145 3.305 3.881 -0.352 - 4TET C78 146 3.400 3.807 -0.289 - 4TET C79 147 3.459 4.033 0.021 - 4TET C80 148 3.470 4.171 0.030 - 4TET C81 149 3.500 4.229 0.151 - 4TET C82 150 3.526 4.152 0.265 - 4TET C83 151 3.510 4.011 0.258 - 4TET C84 152 3.480 3.950 0.135 - 4TET C85 153 3.522 3.935 0.391 - 4TET N4 154 3.626 3.837 0.373 - 4TET C86 155 3.384 3.873 0.439 - 4TET C87 156 3.533 3.636 -0.079 - 4TET C88 157 3.633 3.554 -0.025 - 4TET H58 158 3.871 3.790 0.016 - 4TET H59 159 3.696 3.926 -0.098 - 4TET H60 160 3.274 4.134 -0.129 - 4TET H61 161 2.974 4.082 -0.442 - 4TET H62 162 3.040 3.912 -0.439 - 4TET H63 163 3.111 4.035 -0.537 - 4TET H64 164 3.264 3.849 -0.447 - 4TET H65 165 3.430 3.710 -0.330 - 4TET H66 166 3.470 4.244 -0.050 - 4TET H67 167 3.503 4.336 0.165 - 4TET H68 168 3.551 4.193 0.362 - 4TET H69 169 3.469 3.842 0.130 - 4TET H70 170 3.558 3.996 0.476 - 4TET H71 171 3.605 3.757 0.313 - 4TET H72 172 3.350 3.798 0.367 - 4TET H73 173 3.305 3.949 0.442 - 4TET H74 174 3.394 3.823 0.535 - 4TET H75 175 3.434 3.595 -0.095 - 4TET H76 176 3.610 3.450 -0.005 - 5CAP C89 177 3.529 3.122 0.802 - 5CAP O9 178 3.620 3.142 0.698 - 5CAP H77 179 3.554 3.184 0.888 - 5CAP H78 180 3.532 3.020 0.840 - 5CAP H79 181 3.430 3.145 0.763 - 6CAP C90 182 4.029 3.917 0.512 - 6CAP C91 183 3.935 4.027 0.454 - 6CAP C92 184 3.991 4.083 0.329 - 6CAP C93 185 3.928 4.145 0.558 - 6CAP O10 186 3.796 3.984 0.446 - 6CAP C94 187 3.755 3.880 0.373 - 6CAP O11 188 3.825 3.806 0.301 - 6CAP H80 189 4.031 3.832 0.443 - 6CAP H81 190 4.001 3.880 0.612 - 6CAP H82 191 4.134 3.949 0.509 - 6CAP H83 192 4.011 4.002 0.257 - 6CAP H84 193 4.082 4.142 0.343 - 6CAP H85 194 3.921 4.152 0.280 - 6CAP H86 195 3.862 4.217 0.509 - 6CAP H87 196 3.894 4.113 0.657 - 6CAP H88 197 4.022 4.200 0.568 - 4.33609 4.33609 4.33609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 187200.0 - 197 - 1TET C1 1 3.937 3.112 0.641 - 1TET O1 2 3.827 3.085 0.675 - 1TET C2 3 4.011 3.010 0.550 - 1TET C3 4 4.134 3.050 0.490 - 1TET C4 5 4.186 2.967 0.396 - 1TET C5 6 4.144 2.839 0.370 - 1TET C6 7 4.209 2.758 0.267 - 1TET C7 8 4.225 2.791 0.131 - 1TET C8 9 4.295 2.703 0.044 - 1TET C9 10 4.335 2.575 0.086 - 1TET O2 11 4.378 2.484 -0.011 - 1TET C10 12 4.460 2.370 0.035 - 1TET C11 13 4.321 2.543 0.222 - 1TET C12 14 4.263 2.634 0.310 - 1TET C13 15 4.167 2.914 0.072 - 1TET C14 16 4.255 3.022 0.032 - 1TET C15 17 4.212 3.150 0.005 - 1TET C16 18 4.072 3.174 0.013 - 1TET C17 19 3.982 3.071 0.050 - 1TET C18 20 4.034 2.945 0.078 - 1TET C19 21 3.832 3.100 0.065 - 1TET N1 22 3.789 3.190 -0.038 - 1TET C20 23 3.798 3.153 0.207 - 1TET C21 24 4.027 2.799 0.435 - 1TET C22 25 3.961 2.887 0.525 - 1TET H1 26 4.161 3.155 0.502 - 1TET H2 27 4.273 2.997 0.338 - 1TET H3 28 4.297 2.730 -0.061 - 1TET H4 29 4.402 2.288 0.080 - 1TET H5 30 4.532 2.397 0.113 - 1TET H6 31 4.520 2.334 -0.049 - 1TET H7 32 4.342 2.449 0.271 - 1TET H8 33 4.241 2.606 0.413 - 1TET H9 34 4.361 2.998 0.027 - 1TET H10 35 4.284 3.230 -0.012 - 1TET H11 36 4.042 3.275 -0.014 - 1TET H12 37 3.962 2.871 0.111 - 1TET H13 38 3.780 3.006 0.046 - 1TET H14 39 3.789 3.289 -0.012 - 1TET H15 40 3.819 3.077 0.283 - 1TET H16 41 3.692 3.174 0.219 - 1TET H17 42 3.847 3.248 0.231 - 1TET H18 43 3.983 2.703 0.416 - 1TET H19 44 3.869 2.855 0.572 - 2TET C23 45 3.701 3.154 -0.144 - 2TET O3 46 3.649 3.041 -0.136 - 2TET C24 47 3.658 3.255 -0.240 - 2TET C25 48 3.730 3.374 -0.252 - 2TET C26 49 3.700 3.468 -0.355 - 2TET C27 50 3.593 3.446 -0.448 - 2TET C28 51 3.565 3.544 -0.559 - 2TET C29 52 3.663 3.594 -0.645 - 2TET C30 53 3.623 3.700 -0.732 - 2TET C31 54 3.483 3.731 -0.739 - 2TET O4 55 3.439 3.828 -0.831 - 2TET C32 56 3.507 3.835 -0.959 - 2TET C33 57 3.396 3.688 -0.644 - 2TET C34 58 3.437 3.588 -0.564 - 2TET C35 59 3.811 3.548 -0.649 - 2TET C36 60 3.841 3.413 -0.653 - 2TET C37 61 3.975 3.371 -0.649 - 2TET C38 62 4.082 3.465 -0.641 - 2TET C39 63 4.056 3.605 -0.649 - 2TET C40 64 3.920 3.643 -0.648 - 2TET C41 65 4.170 3.704 -0.655 - 2TET N2 66 4.187 3.754 -0.519 - 2TET C42 67 4.148 3.824 -0.757 - 2TET C43 68 3.514 3.332 -0.431 - 2TET C44 69 3.552 3.237 -0.332 - 2TET H20 70 3.815 3.398 -0.190 - 2TET H21 71 3.764 3.555 -0.366 - 2TET H22 72 3.693 3.734 -0.808 - 2TET H23 73 3.539 3.744 -1.011 - 2TET H24 74 3.599 3.893 -0.950 - 2TET H25 75 3.445 3.893 -1.027 - 2TET H26 76 3.292 3.722 -0.638 - 2TET H27 77 3.360 3.543 -0.501 - 2TET H28 78 3.760 3.340 -0.658 - 2TET H29 79 3.997 3.266 -0.658 - 2TET H30 80 4.187 3.437 -0.637 - 2TET H31 81 3.890 3.747 -0.656 - 2TET H32 82 4.257 3.648 -0.686 - 2TET H33 83 4.105 3.779 -0.463 - 2TET H34 84 4.235 3.892 -0.753 - 2TET H35 85 4.066 3.889 -0.727 - 2TET H36 86 4.125 3.787 -0.857 - 2TET H37 87 3.434 3.315 -0.503 - 2TET H38 88 3.488 3.151 -0.318 - 3TET C45 89 4.303 3.782 -0.447 - 3TET O5 90 4.406 3.751 -0.508 - 3TET C46 91 4.303 3.838 -0.313 - 3TET C47 92 4.412 3.908 -0.261 - 3TET C48 93 4.405 3.960 -0.136 - 3TET C49 94 4.295 3.942 -0.051 - 3TET C50 95 4.299 3.995 0.088 - 3TET C51 96 4.275 3.918 0.204 - 3TET C52 97 4.256 3.979 0.329 - 3TET C53 98 4.278 4.116 0.345 - 3TET O6 99 4.254 4.165 0.473 - 3TET C54 100 4.272 4.309 0.491 - 3TET C55 101 4.312 4.190 0.231 - 3TET C56 102 4.326 4.132 0.103 - 3TET C57 103 4.245 3.773 0.198 - 3TET C58 104 4.335 3.691 0.134 - 3TET C59 105 4.308 3.552 0.119 - 3TET C60 106 4.189 3.502 0.178 - 3TET C61 107 4.096 3.589 0.241 - 3TET C62 108 4.122 3.725 0.250 - 3TET C63 109 3.961 3.550 0.295 - 3TET N3 110 3.853 3.621 0.218 - 3TET C64 111 3.952 3.577 0.442 - 3TET C65 112 4.185 3.876 -0.105 - 3TET C66 113 4.185 3.826 -0.236 - 3TET H39 114 4.510 3.914 -0.308 - 3TET H40 115 4.493 4.014 -0.098 - 3TET H41 116 4.237 3.914 0.414 - 3TET H42 117 4.191 4.362 0.438 - 3TET H43 118 4.372 4.343 0.461 - 3TET H44 119 4.270 4.334 0.597 - 3TET H45 120 4.315 4.298 0.237 - 3TET H46 121 4.351 4.198 0.019 - 3TET H47 122 4.427 3.736 0.098 - 3TET H48 123 4.377 3.484 0.070 - 3TET H49 124 4.160 3.398 0.177 - 3TET H50 125 4.049 3.782 0.306 - 3TET H51 126 3.945 3.443 0.278 - 3TET H52 127 3.815 3.708 0.254 - 3TET H53 128 4.020 3.519 0.505 - 3TET H54 129 3.852 3.543 0.470 - 3TET H55 130 3.960 3.684 0.464 - 3TET H56 131 4.100 3.867 -0.040 - 3TET H57 132 4.102 3.771 -0.276 - 4TET C67 133 3.806 3.589 0.091 - 4TET O7 134 3.818 3.474 0.055 - 4TET C68 135 3.738 3.687 0.011 - 4TET C69 136 3.628 3.654 -0.068 - 4TET C70 137 3.555 3.744 -0.147 - 4TET C71 138 3.597 3.879 -0.151 - 4TET C72 139 3.517 3.976 -0.235 - 4TET C73 140 3.494 4.112 -0.195 - 4TET C74 141 3.459 4.197 -0.301 - 4TET C75 142 3.435 4.158 -0.431 - 4TET O8 143 3.400 4.255 -0.517 - 4TET C76 144 3.371 4.219 -0.653 - 4TET C77 145 3.447 4.021 -0.466 - 4TET C78 146 3.500 3.934 -0.366 - 4TET C79 147 3.512 4.164 -0.058 - 4TET C80 148 3.578 4.283 -0.032 - 4TET C81 149 3.584 4.337 0.094 - 4TET C82 150 3.533 4.261 0.196 - 4TET C83 151 3.473 4.141 0.182 - 4TET C84 152 3.457 4.092 0.054 - 4TET C85 153 3.432 4.068 0.307 - 4TET N4 154 3.511 3.946 0.309 - 4TET C86 155 3.283 4.018 0.303 - 4TET C87 156 3.711 3.921 -0.079 - 4TET C88 157 3.785 3.818 -0.009 - 4TET H58 158 3.594 3.552 -0.054 - 4TET H59 159 3.462 3.711 -0.192 - 4TET H60 160 3.454 4.303 -0.275 - 4TET H61 161 3.355 4.307 -0.716 - 4TET H62 162 3.284 4.153 -0.651 - 4TET H63 163 3.460 4.166 -0.687 - 4TET H64 164 3.433 3.981 -0.565 - 4TET H65 165 3.520 3.833 -0.402 - 4TET H66 166 3.609 4.352 -0.110 - 4TET H67 167 3.632 4.433 0.115 - 4TET H68 168 3.550 4.303 0.295 - 4TET H69 169 3.411 3.995 0.038 - 4TET H70 170 3.445 4.134 0.393 - 4TET H71 171 3.491 3.870 0.245 - 4TET H72 172 3.260 3.954 0.218 - 4TET H73 173 3.215 4.103 0.300 - 4TET H74 174 3.260 3.967 0.397 - 4TET H75 175 3.747 4.023 -0.075 - 4TET H76 176 3.871 3.844 0.052 - 5CAP C89 177 3.935 3.317 0.761 - 5CAP O9 178 4.009 3.229 0.679 - 5CAP H77 179 3.865 3.380 0.704 - 5CAP H78 180 4.005 3.385 0.811 - 5CAP H79 181 3.882 3.268 0.842 - 6CAP C90 182 3.925 3.999 0.478 - 6CAP C91 183 3.840 4.094 0.385 - 6CAP C92 184 3.899 4.077 0.243 - 6CAP C93 185 3.862 4.236 0.426 - 6CAP O10 186 3.695 4.074 0.391 - 6CAP C94 187 3.645 3.954 0.345 - 6CAP O11 188 3.711 3.853 0.328 - 6CAP H80 189 3.938 3.895 0.443 - 6CAP H81 190 3.888 3.988 0.581 - 6CAP H82 191 4.025 4.043 0.491 - 6CAP H83 192 3.829 4.121 0.171 - 6CAP H84 193 3.917 3.972 0.223 - 6CAP H85 194 3.988 4.138 0.222 - 6CAP H86 195 3.966 4.269 0.412 - 6CAP H87 196 3.790 4.303 0.375 - 6CAP H88 197 3.837 4.235 0.532 - 4.32239 4.32239 4.32239 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 187400.0 - 197 - 1TET C1 1 3.819 3.057 0.653 - 1TET O1 2 3.780 2.947 0.691 - 1TET C2 3 3.931 3.055 0.557 - 1TET C3 4 3.981 2.936 0.499 - 1TET C4 5 4.089 2.934 0.403 - 1TET C5 6 4.149 3.057 0.372 - 1TET C6 7 4.239 3.070 0.255 - 1TET C7 8 4.219 3.016 0.125 - 1TET C8 9 4.321 3.020 0.024 - 1TET C9 10 4.442 3.071 0.043 - 1TET O2 11 4.534 3.051 -0.060 - 1TET C10 12 4.619 3.164 -0.072 - 1TET C11 13 4.461 3.134 0.168 - 1TET C12 14 4.365 3.133 0.270 - 1TET C13 15 4.092 2.962 0.080 - 1TET C14 16 4.086 2.830 0.035 - 1TET C15 17 3.963 2.771 0.002 - 1TET C16 18 3.844 2.850 0.017 - 1TET C17 19 3.848 2.985 0.057 - 1TET C18 20 3.971 3.037 0.086 - 1TET C19 21 3.722 3.063 0.085 - 1TET N1 22 3.696 3.163 -0.014 - 1TET C20 23 3.719 3.128 0.223 - 1TET C21 24 4.095 3.174 0.434 - 1TET C22 25 3.989 3.174 0.523 - 1TET H1 26 3.938 2.841 0.528 - 1TET H2 27 4.112 2.849 0.339 - 1TET H3 28 4.303 2.976 -0.074 - 1TET H4 29 4.562 3.257 -0.067 - 1TET H5 30 4.665 3.158 -0.171 - 1TET H6 31 4.696 3.168 0.005 - 1TET H7 32 4.553 3.179 0.204 - 1TET H8 33 4.391 3.184 0.362 - 1TET H9 34 4.175 2.768 0.038 - 1TET H10 35 3.961 2.665 -0.023 - 1TET H11 36 3.747 2.808 -0.009 - 1TET H12 37 3.978 3.135 0.133 - 1TET H13 38 3.641 2.992 0.098 - 1TET H14 39 3.730 3.259 -0.007 - 1TET H15 40 3.799 3.200 0.241 - 1TET H16 41 3.739 3.058 0.304 - 1TET H17 42 3.623 3.173 0.249 - 1TET H18 43 4.147 3.266 0.407 - 1TET H19 44 3.944 3.264 0.564 - 2TET C23 45 3.620 3.139 -0.126 - 2TET O3 46 3.566 3.028 -0.142 - 2TET C24 47 3.604 3.240 -0.239 - 2TET C25 48 3.685 3.356 -0.251 - 2TET C26 49 3.671 3.440 -0.362 - 2TET C27 50 3.563 3.423 -0.453 - 2TET C28 51 3.547 3.524 -0.568 - 2TET C29 52 3.653 3.559 -0.663 - 2TET C30 53 3.626 3.657 -0.760 - 2TET C31 54 3.501 3.710 -0.778 - 2TET O4 55 3.486 3.812 -0.871 - 2TET C32 56 3.359 3.845 -0.921 - 2TET C33 57 3.397 3.659 -0.701 - 2TET C34 58 3.418 3.571 -0.598 - 2TET C35 59 3.793 3.511 -0.658 - 2TET C36 60 3.817 3.375 -0.642 - 2TET C37 61 3.945 3.327 -0.624 - 2TET C38 62 4.054 3.411 -0.626 - 2TET C39 63 4.032 3.555 -0.645 - 2TET C40 64 3.899 3.599 -0.649 - 2TET C41 65 4.158 3.638 -0.653 - 2TET N2 66 4.180 3.694 -0.521 - 2TET C42 67 4.146 3.756 -0.751 - 2TET C43 68 3.480 3.313 -0.433 - 2TET C44 69 3.501 3.222 -0.330 - 2TET H20 70 3.769 3.366 -0.182 - 2TET H21 71 3.733 3.527 -0.373 - 2TET H22 72 3.709 3.694 -0.819 - 2TET H23 73 3.302 3.761 -0.962 - 2TET H24 74 3.366 3.920 -1.001 - 2TET H25 75 3.298 3.891 -0.842 - 2TET H26 76 3.297 3.696 -0.719 - 2TET H27 77 3.341 3.541 -0.529 - 2TET H28 78 3.738 3.302 -0.652 - 2TET H29 79 3.966 3.222 -0.610 - 2TET H30 80 4.153 3.370 -0.618 - 2TET H31 81 3.881 3.706 -0.655 - 2TET H32 82 4.247 3.584 -0.685 - 2TET H33 83 4.098 3.704 -0.461 - 2TET H34 84 4.247 3.792 -0.772 - 2TET H35 85 4.093 3.834 -0.695 - 2TET H36 86 4.093 3.728 -0.842 - 2TET H37 87 3.400 3.292 -0.503 - 2TET H38 88 3.428 3.145 -0.306 - 3TET C45 89 4.306 3.718 -0.467 - 3TET O5 90 4.405 3.694 -0.541 - 3TET C46 91 4.326 3.770 -0.330 - 3TET C47 92 4.217 3.775 -0.238 - 3TET C48 93 4.231 3.826 -0.111 - 3TET C49 94 4.351 3.875 -0.069 - 3TET C50 95 4.362 3.936 0.065 - 3TET C51 96 4.307 3.874 0.180 - 3TET C52 97 4.305 3.942 0.305 - 3TET C53 98 4.353 4.074 0.316 - 3TET O6 99 4.363 4.130 0.443 - 3TET C54 100 4.439 4.249 0.472 - 3TET C55 101 4.399 4.139 0.198 - 3TET C56 102 4.410 4.068 0.081 - 3TET C57 103 4.270 3.727 0.179 - 3TET C58 104 4.358 3.635 0.138 - 3TET C59 105 4.326 3.495 0.146 - 3TET C60 106 4.200 3.454 0.182 - 3TET C61 107 4.105 3.549 0.223 - 3TET C62 108 4.139 3.684 0.223 - 3TET C63 109 3.970 3.503 0.266 - 3TET N3 110 3.866 3.585 0.197 - 3TET C64 111 3.954 3.514 0.421 - 3TET C65 112 4.457 3.877 -0.158 - 3TET C66 113 4.446 3.825 -0.291 - 3TET H39 114 4.125 3.728 -0.269 - 3TET H40 115 4.145 3.829 -0.045 - 3TET H41 116 4.269 3.895 0.397 - 3TET H42 117 4.540 4.218 0.446 - 3TET H43 118 4.437 4.275 0.578 - 3TET H44 119 4.406 4.338 0.416 - 3TET H45 120 4.445 4.237 0.209 - 3TET H46 121 4.443 4.116 -0.011 - 3TET H47 122 4.454 3.666 0.101 - 3TET H48 123 4.394 3.419 0.110 - 3TET H49 124 4.184 3.347 0.177 - 3TET H50 125 4.073 3.762 0.260 - 3TET H51 126 3.953 3.399 0.239 - 3TET H52 127 3.866 3.685 0.216 - 3TET H53 128 4.042 3.482 0.477 - 3TET H54 129 3.870 3.454 0.456 - 3TET H55 130 3.924 3.615 0.451 - 3TET H56 131 4.548 3.918 -0.115 - 3TET H57 132 4.525 3.821 -0.364 - 4TET C67 133 3.802 3.543 0.087 - 4TET O7 134 3.802 3.427 0.050 - 4TET C68 135 3.743 3.647 -0.004 - 4TET C69 136 3.796 3.778 -0.014 - 4TET C70 137 3.746 3.866 -0.104 - 4TET C71 138 3.629 3.833 -0.178 - 4TET C72 139 3.566 3.929 -0.269 - 4TET C73 140 3.530 4.068 -0.237 - 4TET C74 141 3.485 4.145 -0.345 - 4TET C75 142 3.476 4.101 -0.475 - 4TET O8 143 3.433 4.191 -0.569 - 4TET C76 144 3.367 4.138 -0.685 - 4TET C77 145 3.503 3.968 -0.502 - 4TET C78 146 3.544 3.886 -0.400 - 4TET C79 147 3.563 4.128 -0.111 - 4TET C80 148 3.642 4.248 -0.106 - 4TET C81 149 3.676 4.301 0.018 - 4TET C82 150 3.642 4.243 0.141 - 4TET C83 151 3.560 4.126 0.139 - 4TET C84 152 3.531 4.067 0.013 - 4TET C85 153 3.518 4.061 0.267 - 4TET N4 154 3.616 3.954 0.273 - 4TET C86 155 3.375 4.009 0.268 - 4TET C87 156 3.576 3.702 -0.166 - 4TET C88 157 3.630 3.615 -0.079 - 4TET H58 158 3.889 3.803 0.036 - 4TET H59 159 3.802 3.956 -0.123 - 4TET H60 160 3.461 4.250 -0.325 - 4TET H61 161 3.437 4.161 -0.766 - 4TET H62 162 3.275 4.194 -0.706 - 4TET H63 163 3.353 4.030 -0.686 - 4TET H64 164 3.500 3.912 -0.596 - 4TET H65 165 3.573 3.783 -0.425 - 4TET H66 166 3.678 4.309 -0.188 - 4TET H67 167 3.721 4.401 0.017 - 4TET H68 168 3.670 4.298 0.230 - 4TET H69 169 3.489 3.967 0.003 - 4TET H70 170 3.525 4.129 0.351 - 4TET H71 171 3.605 3.876 0.209 - 4TET H72 172 3.362 3.937 0.187 - 4TET H73 173 3.309 4.094 0.249 - 4TET H74 174 3.347 3.966 0.365 - 4TET H75 175 3.490 3.676 -0.229 - 4TET H76 176 3.576 3.523 -0.056 - 5CAP C89 177 3.673 3.184 0.803 - 5CAP O9 178 3.765 3.182 0.691 - 5CAP H77 179 3.698 3.100 0.870 - 5CAP H78 180 3.571 3.196 0.769 - 5CAP H79 181 3.691 3.270 0.868 - 6CAP C90 182 3.828 3.929 0.636 - 6CAP C91 183 3.845 4.048 0.546 - 6CAP C92 184 3.992 4.050 0.490 - 6CAP C93 185 3.820 4.177 0.628 - 6CAP O10 186 3.746 4.046 0.445 - 6CAP C94 187 3.732 3.951 0.350 - 6CAP O11 188 3.808 3.858 0.340 - 6CAP H80 189 3.862 3.840 0.582 - 6CAP H81 190 3.721 3.917 0.659 - 6CAP H82 191 3.886 3.933 0.728 - 6CAP H83 192 4.054 4.090 0.571 - 6CAP H84 193 3.990 4.115 0.402 - 6CAP H85 194 4.030 3.950 0.466 - 6CAP H86 195 3.882 4.193 0.716 - 6CAP H87 196 3.831 4.259 0.556 - 6CAP H88 197 3.720 4.164 0.668 - 4.32265 4.32265 4.32265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 187600.0 - 197 - 1TET C1 1 3.764 2.855 0.677 - 1TET O1 2 3.649 2.817 0.701 - 1TET C2 3 3.838 2.797 0.560 - 1TET C3 4 3.967 2.841 0.537 - 1TET C4 5 4.037 2.799 0.423 - 1TET C5 6 3.982 2.698 0.338 - 1TET C6 7 4.056 2.650 0.223 - 1TET C7 8 4.135 2.731 0.135 - 1TET C8 9 4.213 2.662 0.039 - 1TET C9 10 4.213 2.527 0.035 - 1TET O2 11 4.297 2.471 -0.065 - 1TET C10 12 4.331 2.336 -0.063 - 1TET C11 13 4.139 2.449 0.127 - 1TET C12 14 4.055 2.512 0.218 - 1TET C13 15 4.140 2.883 0.133 - 1TET C14 16 4.254 2.951 0.102 - 1TET C15 17 4.252 3.085 0.092 - 1TET C16 18 4.136 3.158 0.118 - 1TET C17 19 4.019 3.094 0.151 - 1TET C18 20 4.024 2.957 0.160 - 1TET C19 21 3.891 3.164 0.166 - 1TET N1 22 3.856 3.237 0.046 - 1TET C20 23 3.878 3.273 0.276 - 1TET C21 24 3.848 2.660 0.358 - 1TET C22 25 3.775 2.714 0.466 - 1TET H1 26 4.010 2.915 0.603 - 1TET H2 27 4.142 2.820 0.411 - 1TET H3 28 4.272 2.706 -0.040 - 1TET H4 29 4.360 2.283 0.028 - 1TET H5 30 4.416 2.320 -0.132 - 1TET H6 31 4.247 2.280 -0.104 - 1TET H7 32 4.154 2.341 0.123 - 1TET H8 33 4.004 2.458 0.298 - 1TET H9 34 4.350 2.899 0.094 - 1TET H10 35 4.348 3.130 0.072 - 1TET H11 36 4.145 3.265 0.110 - 1TET H12 37 3.932 2.905 0.186 - 1TET H13 38 3.817 3.088 0.191 - 1TET H14 39 3.881 3.336 0.037 - 1TET H15 40 3.774 3.304 0.293 - 1TET H16 41 3.929 3.368 0.258 - 1TET H17 42 3.927 3.225 0.361 - 1TET H18 43 3.803 2.598 0.281 - 1TET H19 44 3.672 2.682 0.478 - 2TET C23 45 3.774 3.194 -0.057 - 2TET O3 46 3.717 3.083 -0.038 - 2TET C24 47 3.747 3.270 -0.177 - 2TET C25 48 3.817 3.381 -0.216 - 2TET C26 49 3.769 3.464 -0.314 - 2TET C27 50 3.660 3.431 -0.394 - 2TET C28 51 3.613 3.519 -0.504 - 2TET C29 52 3.697 3.572 -0.597 - 2TET C30 53 3.644 3.651 -0.698 - 2TET C31 54 3.504 3.668 -0.722 - 2TET O4 55 3.447 3.758 -0.805 - 2TET C32 56 3.518 3.800 -0.923 - 2TET C33 57 3.417 3.611 -0.625 - 2TET C34 58 3.471 3.534 -0.522 - 2TET C35 59 3.839 3.547 -0.609 - 2TET C36 60 3.887 3.418 -0.599 - 2TET C37 61 4.023 3.395 -0.614 - 2TET C38 62 4.113 3.494 -0.636 - 2TET C39 63 4.070 3.627 -0.645 - 2TET C40 64 3.932 3.655 -0.626 - 2TET C41 65 4.177 3.729 -0.673 - 2TET N2 66 4.185 3.819 -0.560 - 2TET C42 67 4.145 3.809 -0.798 - 2TET C43 68 3.596 3.310 -0.363 - 2TET C44 69 3.637 3.229 -0.259 - 2TET H20 70 3.902 3.414 -0.156 - 2TET H21 71 3.817 3.560 -0.336 - 2TET H22 72 3.706 3.701 -0.772 - 2TET H23 73 3.582 3.882 -0.892 - 2TET H24 74 3.456 3.851 -0.997 - 2TET H25 75 3.576 3.720 -0.971 - 2TET H26 76 3.311 3.631 -0.631 - 2TET H27 77 3.411 3.484 -0.447 - 2TET H28 78 3.819 3.334 -0.590 - 2TET H29 79 4.061 3.294 -0.611 - 2TET H30 80 4.217 3.464 -0.640 - 2TET H31 81 3.894 3.757 -0.629 - 2TET H32 82 4.271 3.675 -0.691 - 2TET H33 83 4.099 3.847 -0.512 - 2TET H34 84 4.221 3.883 -0.823 - 2TET H35 85 4.054 3.869 -0.783 - 2TET H36 86 4.130 3.751 -0.889 - 2TET H37 87 3.528 3.280 -0.441 - 2TET H38 88 3.584 3.138 -0.230 - 3TET C45 89 4.298 3.882 -0.509 - 3TET O5 90 4.400 3.856 -0.567 - 3TET C46 91 4.296 3.956 -0.385 - 3TET C47 92 4.409 4.027 -0.357 - 3TET C48 93 4.422 4.094 -0.235 - 3TET C49 94 4.318 4.084 -0.142 - 3TET C50 95 4.323 4.146 -0.007 - 3TET C51 96 4.309 4.076 0.110 - 3TET C52 97 4.302 4.142 0.232 - 3TET C53 98 4.318 4.275 0.242 - 3TET O6 99 4.309 4.320 0.370 - 3TET C54 100 4.230 4.436 0.393 - 3TET C55 101 4.330 4.353 0.124 - 3TET C56 102 4.340 4.289 -0.002 - 3TET C57 103 4.303 3.928 0.120 - 3TET C58 104 4.399 3.849 0.060 - 3TET C59 105 4.385 3.711 0.051 - 3TET C60 106 4.277 3.651 0.118 - 3TET C61 107 4.192 3.725 0.199 - 3TET C62 108 4.206 3.863 0.201 - 3TET C63 109 4.070 3.660 0.262 - 3TET N3 110 3.959 3.723 0.187 - 3TET C64 111 4.059 3.680 0.417 - 3TET C65 112 4.200 4.020 -0.175 - 3TET C66 113 4.188 3.953 -0.291 - 3TET H39 114 4.499 4.021 -0.418 - 3TET H40 115 4.504 4.160 -0.208 - 3TET H41 116 4.282 4.082 0.320 - 3TET H42 117 4.140 4.431 0.331 - 3TET H43 118 4.284 4.530 0.371 - 3TET H44 119 4.195 4.444 0.497 - 3TET H45 120 4.337 4.461 0.126 - 3TET H46 121 4.348 4.349 -0.092 - 3TET H47 122 4.477 3.893 -0.002 - 3TET H48 123 4.450 3.654 -0.014 - 3TET H49 124 4.271 3.543 0.111 - 3TET H50 125 4.136 3.932 0.247 - 3TET H51 126 4.073 3.552 0.247 - 3TET H52 127 3.946 3.823 0.193 - 3TET H53 128 3.964 3.644 0.459 - 3TET H54 129 4.072 3.785 0.442 - 3TET H55 130 4.141 3.628 0.466 - 3TET H56 131 4.123 4.019 -0.100 - 3TET H57 132 4.090 3.913 -0.310 - 4TET C67 133 3.884 3.655 0.088 - 4TET O7 134 3.895 3.532 0.078 - 4TET C68 135 3.797 3.724 -0.007 - 4TET C69 136 3.696 3.658 -0.069 - 4TET C70 137 3.608 3.725 -0.160 - 4TET C71 138 3.628 3.862 -0.192 - 4TET C72 139 3.528 3.924 -0.280 - 4TET C73 140 3.459 4.043 -0.243 - 4TET C74 141 3.376 4.102 -0.334 - 4TET C75 142 3.351 4.049 -0.461 - 4TET O8 143 3.265 4.110 -0.551 - 4TET C76 144 3.309 4.123 -0.683 - 4TET C77 145 3.409 3.923 -0.491 - 4TET C78 146 3.501 3.862 -0.403 - 4TET C79 147 3.488 4.105 -0.112 - 4TET C80 148 3.533 4.240 -0.098 - 4TET C81 149 3.567 4.298 0.027 - 4TET C82 150 3.550 4.225 0.147 - 4TET C83 151 3.518 4.089 0.138 - 4TET C84 152 3.485 4.037 0.008 - 4TET C85 153 3.511 4.007 0.267 - 4TET N4 154 3.649 3.957 0.279 - 4TET C86 155 3.404 3.899 0.260 - 4TET C87 156 3.742 3.924 -0.142 - 4TET C88 157 3.827 3.857 -0.046 - 4TET H58 158 3.670 3.557 -0.037 - 4TET H59 159 3.527 3.669 -0.206 - 4TET H60 160 3.320 4.189 -0.303 - 4TET H61 161 3.302 4.025 -0.733 - 4TET H62 162 3.409 4.162 -0.693 - 4TET H63 163 3.241 4.196 -0.727 - 4TET H64 164 3.382 3.870 -0.581 - 4TET H65 165 3.546 3.767 -0.428 - 4TET H66 166 3.539 4.302 -0.187 - 4TET H67 167 3.589 4.402 0.045 - 4TET H68 168 3.567 4.273 0.242 - 4TET H69 169 3.456 3.933 -0.004 - 4TET H70 170 3.495 4.082 0.346 - 4TET H71 171 3.677 3.891 0.206 - 4TET H72 172 3.431 3.822 0.187 - 4TET H73 173 3.299 3.924 0.244 - 4TET H74 174 3.403 3.846 0.357 - 4TET H75 175 3.758 4.029 -0.159 - 4TET H76 176 3.917 3.913 -0.022 - 5CAP C89 177 3.776 2.983 0.877 - 5CAP O9 178 3.839 2.945 0.748 - 5CAP H77 179 3.730 2.904 0.936 - 5CAP H78 180 3.698 3.058 0.856 - 5CAP H79 181 3.850 3.024 0.947 - 6CAP C90 182 3.850 4.031 0.634 - 6CAP C91 183 3.814 4.151 0.542 - 6CAP C92 184 3.951 4.200 0.485 - 6CAP C93 185 3.757 4.259 0.635 - 6CAP O10 186 3.720 4.118 0.435 - 6CAP C94 187 3.748 4.005 0.361 - 6CAP O11 188 3.859 3.951 0.337 - 6CAP H80 189 3.768 3.987 0.691 - 6CAP H81 190 3.923 4.061 0.711 - 6CAP H82 191 3.896 3.949 0.578 - 6CAP H83 192 3.930 4.283 0.415 - 6CAP H84 193 4.010 4.129 0.427 - 6CAP H85 194 4.009 4.245 0.566 - 6CAP H86 195 3.829 4.289 0.713 - 6CAP H87 196 3.728 4.349 0.582 - 6CAP H88 197 3.667 4.219 0.681 - 4.31512 4.31512 4.31512 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188200.0 - 197 - 1TET C1 1 3.886 2.854 0.693 - 1TET O1 2 3.778 2.827 0.734 - 1TET C2 3 3.932 2.780 0.575 - 1TET C3 4 4.055 2.817 0.511 - 1TET C4 5 4.101 2.756 0.391 - 1TET C5 6 4.018 2.667 0.323 - 1TET C6 7 4.064 2.611 0.203 - 1TET C7 8 4.095 2.701 0.095 - 1TET C8 9 4.155 2.643 -0.023 - 1TET C9 10 4.176 2.508 -0.035 - 1TET O2 11 4.242 2.448 -0.138 - 1TET C10 12 4.238 2.510 -0.266 - 1TET C11 13 4.123 2.422 0.064 - 1TET C12 14 4.065 2.472 0.185 - 1TET C13 15 4.086 2.848 0.102 - 1TET C14 16 4.202 2.929 0.086 - 1TET C15 17 4.196 3.068 0.090 - 1TET C16 18 4.071 3.126 0.120 - 1TET C17 19 3.953 3.051 0.139 - 1TET C18 20 3.959 2.911 0.124 - 1TET C19 21 3.818 3.123 0.165 - 1TET N1 22 3.783 3.212 0.053 - 1TET C20 23 3.815 3.201 0.295 - 1TET C21 24 3.897 2.622 0.391 - 1TET C22 25 3.860 2.674 0.518 - 1TET H1 26 4.118 2.890 0.563 - 1TET H2 27 4.201 2.788 0.361 - 1TET H3 28 4.185 2.708 -0.103 - 1TET H4 29 4.285 2.609 -0.262 - 1TET H5 30 4.137 2.520 -0.306 - 1TET H6 31 4.292 2.450 -0.339 - 1TET H7 32 4.128 2.314 0.058 - 1TET H8 33 4.042 2.400 0.262 - 1TET H9 34 4.298 2.880 0.076 - 1TET H10 35 4.282 3.131 0.065 - 1TET H11 36 4.068 3.235 0.125 - 1TET H12 37 3.863 2.860 0.126 - 1TET H13 38 3.743 3.046 0.170 - 1TET H14 39 3.781 3.311 0.078 - 1TET H15 40 3.713 3.222 0.325 - 1TET H16 41 3.877 3.290 0.279 - 1TET H17 42 3.857 3.141 0.376 - 1TET H18 43 3.838 2.544 0.346 - 1TET H19 44 3.768 2.645 0.566 - 2TET C23 45 3.722 3.170 -0.059 - 2TET O3 46 3.683 3.053 -0.072 - 2TET C24 47 3.700 3.254 -0.185 - 2TET C25 48 3.755 3.384 -0.197 - 2TET C26 49 3.739 3.454 -0.314 - 2TET C27 50 3.656 3.417 -0.420 - 2TET C28 51 3.633 3.493 -0.538 - 2TET C29 52 3.738 3.552 -0.620 - 2TET C30 53 3.695 3.629 -0.733 - 2TET C31 54 3.560 3.633 -0.778 - 2TET O4 55 3.529 3.711 -0.891 - 2TET C32 56 3.400 3.684 -0.952 - 2TET C33 57 3.466 3.575 -0.692 - 2TET C34 58 3.499 3.505 -0.580 - 2TET C35 59 3.876 3.549 -0.588 - 2TET C36 60 3.943 3.435 -0.551 - 2TET C37 61 4.085 3.442 -0.524 - 2TET C38 62 4.158 3.560 -0.534 - 2TET C39 63 4.087 3.673 -0.577 - 2TET C40 64 3.947 3.667 -0.603 - 2TET C41 65 4.165 3.801 -0.605 - 2TET N2 66 4.170 3.871 -0.478 - 2TET C42 67 4.102 3.894 -0.707 - 2TET C43 68 3.610 3.286 -0.408 - 2TET C44 69 3.632 3.204 -0.297 - 2TET H20 70 3.823 3.419 -0.120 - 2TET H21 71 3.785 3.550 -0.337 - 2TET H22 72 3.755 3.684 -0.805 - 2TET H23 73 3.410 3.709 -1.058 - 2TET H24 74 3.317 3.737 -0.903 - 2TET H25 75 3.380 3.577 -0.951 - 2TET H26 76 3.362 3.578 -0.721 - 2TET H27 77 3.414 3.470 -0.521 - 2TET H28 78 3.891 3.341 -0.536 - 2TET H29 79 4.138 3.348 -0.514 - 2TET H30 80 4.265 3.577 -0.530 - 2TET H31 81 3.894 3.754 -0.641 - 2TET H32 82 4.265 3.770 -0.635 - 2TET H33 83 4.104 3.837 -0.409 - 2TET H34 84 4.165 3.974 -0.745 - 2TET H35 85 4.011 3.940 -0.669 - 2TET H36 86 4.075 3.841 -0.799 - 2TET H37 87 3.550 3.247 -0.489 - 2TET H38 88 3.598 3.101 -0.295 - 3TET C45 89 4.283 3.934 -0.428 - 3TET O5 90 4.368 3.956 -0.516 - 3TET C46 91 4.300 3.992 -0.292 - 3TET C47 92 4.415 4.052 -0.256 - 3TET C48 93 4.440 4.083 -0.123 - 3TET C49 94 4.341 4.068 -0.025 - 3TET C50 95 4.357 4.117 0.110 - 3TET C51 96 4.336 4.043 0.229 - 3TET C52 97 4.329 4.105 0.356 - 3TET C53 98 4.351 4.238 0.371 - 3TET O6 99 4.344 4.294 0.499 - 3TET C54 100 4.318 4.436 0.516 - 3TET C55 101 4.382 4.311 0.258 - 3TET C56 102 4.385 4.256 0.135 - 3TET C57 103 4.307 3.900 0.237 - 3TET C58 104 4.409 3.809 0.195 - 3TET C59 105 4.390 3.671 0.210 - 3TET C60 106 4.263 3.623 0.248 - 3TET C61 107 4.162 3.713 0.284 - 3TET C62 108 4.184 3.853 0.266 - 3TET C63 109 4.024 3.658 0.317 - 3TET N3 110 3.930 3.705 0.222 - 3TET C64 111 3.982 3.698 0.464 - 3TET C65 112 4.212 4.006 -0.066 - 3TET C66 113 4.198 3.969 -0.199 - 3TET H39 114 4.501 4.075 -0.320 - 3TET H40 115 4.540 4.114 -0.099 - 3TET H41 116 4.300 4.057 0.448 - 3TET H42 117 4.290 4.466 0.617 - 3TET H43 118 4.250 4.467 0.436 - 3TET H44 119 4.413 4.488 0.496 - 3TET H45 120 4.398 4.418 0.262 - 3TET H46 121 4.408 4.320 0.050 - 3TET H47 122 4.501 3.854 0.162 - 3TET H48 123 4.476 3.610 0.191 - 3TET H49 124 4.242 3.517 0.255 - 3TET H50 125 4.102 3.921 0.286 - 3TET H51 126 4.028 3.550 0.304 - 3TET H52 127 3.905 3.802 0.234 - 3TET H53 128 3.884 3.658 0.492 - 3TET H54 129 3.980 3.806 0.481 - 3TET H55 130 4.061 3.656 0.527 - 3TET H56 131 4.133 4.001 0.007 - 3TET H57 132 4.107 3.922 -0.234 - 4TET C67 133 3.852 3.630 0.139 - 4TET O7 134 3.834 3.513 0.169 - 4TET C68 135 3.763 3.692 0.038 - 4TET C69 136 3.648 3.623 -0.012 - 4TET C70 137 3.567 3.679 -0.109 - 4TET C71 138 3.592 3.802 -0.160 - 4TET C72 139 3.503 3.869 -0.256 - 4TET C73 140 3.455 4.007 -0.250 - 4TET C74 141 3.369 4.047 -0.355 - 4TET C75 142 3.345 3.965 -0.468 - 4TET O8 143 3.263 4.013 -0.563 - 4TET C76 144 3.283 3.975 -0.701 - 4TET C77 145 3.401 3.838 -0.479 - 4TET C78 146 3.473 3.789 -0.372 - 4TET C79 147 3.490 4.100 -0.137 - 4TET C80 148 3.523 4.235 -0.162 - 4TET C81 149 3.546 4.327 -0.060 - 4TET C82 150 3.540 4.283 0.069 - 4TET C83 151 3.502 4.149 0.100 - 4TET C84 152 3.484 4.058 0.000 - 4TET C85 153 3.501 4.106 0.248 - 4TET N4 154 3.612 4.017 0.269 - 4TET C86 155 3.372 4.032 0.286 - 4TET C87 156 3.704 3.874 -0.109 - 4TET C88 157 3.790 3.825 -0.011 - 4TET H58 158 3.624 3.522 0.018 - 4TET H59 159 3.487 3.618 -0.150 - 4TET H60 160 3.317 4.143 -0.357 - 4TET H61 161 3.384 4.008 -0.723 - 4TET H62 162 3.209 4.016 -0.771 - 4TET H63 163 3.269 3.868 -0.721 - 4TET H64 164 3.395 3.783 -0.571 - 4TET H65 165 3.510 3.688 -0.374 - 4TET H66 166 3.532 4.268 -0.265 - 4TET H67 167 3.556 4.432 -0.086 - 4TET H68 168 3.558 4.349 0.151 - 4TET H69 169 3.463 3.954 0.020 - 4TET H70 170 3.512 4.196 0.309 - 4TET H71 171 3.607 3.926 0.223 - 4TET H72 172 3.374 4.023 0.395 - 4TET H73 173 3.367 3.929 0.248 - 4TET H74 174 3.289 4.098 0.261 - 4TET H75 175 3.714 3.973 -0.153 - 4TET H76 176 3.873 3.881 0.031 - 5CAP C89 177 3.913 3.036 0.848 - 5CAP O9 178 3.966 2.948 0.750 - 5CAP H77 179 3.830 3.094 0.808 - 5CAP H78 180 3.997 3.097 0.882 - 5CAP H79 181 3.882 2.976 0.934 - 6CAP C90 182 3.953 4.183 0.456 - 6CAP C91 183 3.902 4.243 0.330 - 6CAP C92 184 3.991 4.216 0.209 - 6CAP C93 185 3.881 4.390 0.348 - 6CAP O10 186 3.768 4.185 0.298 - 6CAP C94 187 3.744 4.055 0.288 - 6CAP O11 188 3.821 3.962 0.277 - 6CAP H80 189 3.875 4.164 0.532 - 6CAP H81 190 4.024 4.252 0.502 - 6CAP H82 191 4.001 4.087 0.435 - 6CAP H83 192 4.062 4.299 0.196 - 6CAP H84 193 3.930 4.215 0.118 - 6CAP H85 194 4.044 4.122 0.228 - 6CAP H86 195 3.853 4.428 0.250 - 6CAP H87 196 3.813 4.414 0.431 - 6CAP H88 197 3.973 4.438 0.384 - 4.31555 4.31555 4.31555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188400.0 - 197 - 1TET C1 1 3.752 2.921 0.669 - 1TET O1 2 3.638 2.884 0.678 - 1TET C2 3 3.846 2.848 0.575 - 1TET C3 4 3.981 2.888 0.564 - 1TET C4 5 4.065 2.834 0.464 - 1TET C5 6 4.009 2.733 0.373 - 1TET C6 7 4.090 2.675 0.268 - 1TET C7 8 4.168 2.756 0.179 - 1TET C8 9 4.256 2.689 0.088 - 1TET C9 10 4.263 2.551 0.081 - 1TET O2 11 4.336 2.491 -0.019 - 1TET C10 12 4.360 2.354 -0.018 - 1TET C11 13 4.193 2.478 0.181 - 1TET C12 14 4.107 2.538 0.276 - 1TET C13 15 4.142 2.902 0.158 - 1TET C14 16 4.247 2.987 0.117 - 1TET C15 17 4.226 3.121 0.072 - 1TET C16 18 4.103 3.185 0.088 - 1TET C17 19 3.999 3.098 0.126 - 1TET C18 20 4.013 2.960 0.155 - 1TET C19 21 3.849 3.139 0.131 - 1TET N1 22 3.808 3.221 0.019 - 1TET C20 23 3.807 3.215 0.254 - 1TET C21 24 3.873 2.695 0.391 - 1TET C22 25 3.798 2.753 0.487 - 1TET H1 26 4.017 2.961 0.634 - 1TET H2 27 4.168 2.866 0.449 - 1TET H3 28 4.312 2.737 0.008 - 1TET H4 29 4.443 2.320 -0.079 - 1TET H5 30 4.280 2.295 -0.063 - 1TET H6 31 4.385 2.322 0.084 - 1TET H7 32 4.205 2.370 0.189 - 1TET H8 33 4.057 2.471 0.345 - 1TET H9 34 4.343 2.937 0.120 - 1TET H10 35 4.311 3.166 0.023 - 1TET H11 36 4.101 3.286 0.051 - 1TET H12 37 3.925 2.900 0.180 - 1TET H13 38 3.797 3.043 0.131 - 1TET H14 39 3.857 3.308 0.005 - 1TET H15 40 3.699 3.236 0.256 - 1TET H16 41 3.859 3.311 0.256 - 1TET H17 42 3.835 3.155 0.341 - 1TET H18 43 3.838 2.624 0.317 - 1TET H19 44 3.693 2.726 0.485 - 2TET C23 45 3.723 3.184 -0.082 - 2TET O3 46 3.656 3.084 -0.059 - 2TET C24 47 3.702 3.261 -0.210 - 2TET C25 48 3.775 3.376 -0.243 - 2TET C26 49 3.748 3.456 -0.355 - 2TET C27 50 3.648 3.415 -0.447 - 2TET C28 51 3.609 3.493 -0.562 - 2TET C29 52 3.696 3.567 -0.649 - 2TET C30 53 3.645 3.652 -0.742 - 2TET C31 54 3.503 3.670 -0.757 - 2TET O4 55 3.463 3.764 -0.848 - 2TET C32 56 3.326 3.798 -0.851 - 2TET C33 57 3.420 3.587 -0.685 - 2TET C34 58 3.471 3.502 -0.588 - 2TET C35 59 3.846 3.546 -0.655 - 2TET C36 60 3.906 3.423 -0.627 - 2TET C37 61 4.047 3.414 -0.632 - 2TET C38 62 4.131 3.529 -0.657 - 2TET C39 63 4.075 3.653 -0.679 - 2TET C40 64 3.935 3.660 -0.676 - 2TET C41 65 4.164 3.772 -0.702 - 2TET N2 66 4.173 3.837 -0.573 - 2TET C42 67 4.117 3.870 -0.810 - 2TET C43 68 3.580 3.293 -0.424 - 2TET C44 69 3.607 3.218 -0.307 - 2TET H20 70 3.861 3.394 -0.179 - 2TET H21 71 3.804 3.546 -0.375 - 2TET H22 72 3.716 3.711 -0.800 - 2TET H23 73 3.291 3.852 -0.763 - 2TET H24 74 3.267 3.708 -0.867 - 2TET H25 75 3.313 3.859 -0.941 - 2TET H26 76 3.314 3.596 -0.704 - 2TET H27 77 3.409 3.453 -0.514 - 2TET H28 78 3.847 3.332 -0.620 - 2TET H29 79 4.097 3.319 -0.619 - 2TET H30 80 4.239 3.523 -0.657 - 2TET H31 81 3.891 3.759 -0.685 - 2TET H32 82 4.263 3.732 -0.725 - 2TET H33 83 4.107 3.807 -0.501 - 2TET H34 84 4.085 3.817 -0.900 - 2TET H35 85 4.193 3.945 -0.833 - 2TET H36 86 4.026 3.921 -0.776 - 2TET H37 87 3.501 3.262 -0.491 - 2TET H38 88 3.532 3.141 -0.289 - 3TET C45 89 4.274 3.922 -0.537 - 3TET O5 90 4.359 3.946 -0.626 - 3TET C46 91 4.278 3.984 -0.403 - 3TET C47 92 4.381 4.071 -0.362 - 3TET C48 93 4.383 4.130 -0.237 - 3TET C49 94 4.285 4.097 -0.142 - 3TET C50 95 4.292 4.156 -0.006 - 3TET C51 96 4.271 4.077 0.110 - 3TET C52 97 4.256 4.146 0.235 - 3TET C53 98 4.270 4.284 0.245 - 3TET O6 99 4.248 4.335 0.371 - 3TET C54 100 4.356 4.413 0.427 - 3TET C55 101 4.301 4.355 0.128 - 3TET C56 102 4.303 4.297 0.007 - 3TET C57 103 4.283 3.929 0.109 - 3TET C58 104 4.399 3.864 0.055 - 3TET C59 105 4.417 3.721 0.073 - 3TET C60 106 4.316 3.643 0.134 - 3TET C61 107 4.207 3.710 0.196 - 3TET C62 108 4.194 3.852 0.194 - 3TET C63 109 4.103 3.623 0.264 - 3TET N3 110 3.967 3.663 0.221 - 3TET C64 111 4.091 3.646 0.416 - 3TET C65 112 4.183 4.010 -0.177 - 3TET C66 113 4.176 3.967 -0.308 - 3TET H39 114 4.461 4.097 -0.431 - 3TET H40 115 4.462 4.196 -0.202 - 3TET H41 116 4.241 4.085 0.322 - 3TET H42 117 4.393 4.489 0.357 - 3TET H43 118 4.439 4.347 0.456 - 3TET H44 119 4.325 4.470 0.515 - 3TET H45 120 4.314 4.463 0.133 - 3TET H46 121 4.317 4.365 -0.077 - 3TET H47 122 4.479 3.927 0.019 - 3TET H48 123 4.504 3.667 0.040 - 3TET H49 124 4.317 3.534 0.135 - 3TET H50 125 4.117 3.903 0.252 - 3TET H51 126 4.119 3.518 0.241 - 3TET H52 127 3.929 3.746 0.266 - 3TET H53 128 4.023 3.572 0.462 - 3TET H54 129 4.061 3.749 0.433 - 3TET H55 130 4.192 3.640 0.456 - 3TET H56 131 4.106 3.973 -0.110 - 3TET H57 132 4.089 3.910 -0.338 - 4TET C67 133 3.899 3.598 0.114 - 4TET O7 134 3.923 3.485 0.083 - 4TET C68 135 3.809 3.674 0.028 - 4TET C69 136 3.700 3.620 -0.042 - 4TET C70 137 3.629 3.703 -0.138 - 4TET C71 138 3.661 3.836 -0.156 - 4TET C72 139 3.588 3.922 -0.256 - 4TET C73 140 3.544 4.054 -0.231 - 4TET C74 141 3.499 4.136 -0.336 - 4TET C75 142 3.484 4.083 -0.466 - 4TET O8 143 3.425 4.166 -0.561 - 4TET C76 144 3.366 4.101 -0.665 - 4TET C77 145 3.515 3.945 -0.489 - 4TET C78 146 3.567 3.865 -0.386 - 4TET C79 147 3.552 4.128 -0.093 - 4TET C80 148 3.585 4.258 -0.077 - 4TET C81 149 3.584 4.319 0.045 - 4TET C82 150 3.559 4.240 0.168 - 4TET C83 151 3.530 4.104 0.152 - 4TET C84 152 3.526 4.057 0.020 - 4TET C85 153 3.500 4.015 0.265 - 4TET N4 154 3.605 3.918 0.274 - 4TET C86 155 3.370 3.935 0.249 - 4TET C87 156 3.759 3.892 -0.073 - 4TET C88 157 3.828 3.812 0.021 - 4TET H58 158 3.674 3.515 -0.043 - 4TET H59 159 3.553 3.655 -0.200 - 4TET H60 160 3.469 4.240 -0.326 - 4TET H61 161 3.297 4.026 -0.624 - 4TET H62 162 3.429 4.046 -0.736 - 4TET H63 163 3.307 4.173 -0.723 - 4TET H64 164 3.498 3.892 -0.582 - 4TET H65 165 3.584 3.762 -0.413 - 4TET H66 166 3.609 4.321 -0.163 - 4TET H67 167 3.605 4.425 0.056 - 4TET H68 168 3.557 4.294 0.262 - 4TET H69 169 3.499 3.953 0.009 - 4TET H70 170 3.492 4.074 0.357 - 4TET H71 171 3.619 3.853 0.197 - 4TET H72 172 3.321 3.923 0.346 - 4TET H73 173 3.385 3.838 0.198 - 4TET H74 174 3.301 3.992 0.186 - 4TET H75 175 3.784 3.998 -0.071 - 4TET H76 176 3.899 3.858 0.089 - 5CAP C89 177 3.713 3.122 0.807 - 5CAP O9 178 3.807 3.026 0.744 - 5CAP H77 179 3.773 3.180 0.877 - 5CAP H78 180 3.631 3.074 0.863 - 5CAP H79 181 3.679 3.179 0.720 - 6CAP C90 182 3.849 3.934 0.616 - 6CAP C91 183 3.811 4.061 0.542 - 6CAP C92 184 3.932 4.117 0.477 - 6CAP C93 185 3.753 4.164 0.640 - 6CAP O10 186 3.705 4.041 0.455 - 6CAP C94 187 3.713 3.948 0.350 - 6CAP O11 188 3.806 3.870 0.330 - 6CAP H80 189 3.933 3.880 0.572 - 6CAP H81 190 3.770 3.858 0.618 - 6CAP H82 191 3.875 3.964 0.718 - 6CAP H83 192 3.968 4.057 0.394 - 6CAP H84 193 4.013 4.129 0.549 - 6CAP H85 194 3.916 4.213 0.428 - 6CAP H86 195 3.666 4.120 0.691 - 6CAP H87 196 3.830 4.204 0.707 - 6CAP H88 197 3.717 4.245 0.576 - 4.32443 4.32443 4.32443 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188800.0 - 197 - 1TET C1 1 3.704 2.881 0.633 - 1TET O1 2 3.604 2.825 0.676 - 1TET C2 3 3.785 2.826 0.520 - 1TET C3 4 3.923 2.857 0.518 - 1TET C4 5 4.005 2.807 0.417 - 1TET C5 6 3.947 2.728 0.318 - 1TET C6 7 4.039 2.684 0.216 - 1TET C7 8 4.127 2.761 0.140 - 1TET C8 9 4.222 2.698 0.055 - 1TET C9 10 4.227 2.559 0.040 - 1TET O2 11 4.311 2.506 -0.048 - 1TET C10 12 4.377 2.382 -0.023 - 1TET C11 13 4.140 2.484 0.113 - 1TET C12 14 4.045 2.539 0.194 - 1TET C13 15 4.117 2.907 0.134 - 1TET C14 16 4.229 2.988 0.133 - 1TET C15 17 4.214 3.127 0.122 - 1TET C16 18 4.085 3.181 0.118 - 1TET C17 19 3.968 3.099 0.118 - 1TET C18 20 3.987 2.961 0.120 - 1TET C19 21 3.826 3.149 0.119 - 1TET N1 22 3.817 3.228 -0.003 - 1TET C20 23 3.794 3.239 0.242 - 1TET C21 24 3.808 2.692 0.322 - 1TET C22 25 3.729 2.750 0.418 - 1TET H1 26 3.974 2.900 0.604 - 1TET H2 27 4.113 2.821 0.424 - 1TET H3 28 4.271 2.770 -0.009 - 1TET H4 29 4.303 2.301 -0.033 - 1TET H5 30 4.415 2.378 0.079 - 1TET H6 31 4.454 2.377 -0.101 - 1TET H7 32 4.141 2.375 0.109 - 1TET H8 33 3.982 2.474 0.254 - 1TET H9 34 4.328 2.944 0.141 - 1TET H10 35 4.300 3.193 0.123 - 1TET H11 36 4.075 3.288 0.113 - 1TET H12 37 3.904 2.893 0.103 - 1TET H13 38 3.746 3.073 0.124 - 1TET H14 39 3.852 3.324 -0.001 - 1TET H15 40 3.868 3.319 0.241 - 1TET H16 41 3.805 3.175 0.330 - 1TET H17 42 3.695 3.285 0.241 - 1TET H18 43 3.768 2.626 0.244 - 1TET H19 44 3.622 2.730 0.416 - 2TET C23 45 3.737 3.188 -0.111 - 2TET O3 46 3.681 3.077 -0.112 - 2TET C24 47 3.708 3.279 -0.224 - 2TET C25 48 3.785 3.396 -0.242 - 2TET C26 49 3.750 3.489 -0.341 - 2TET C27 50 3.655 3.452 -0.442 - 2TET C28 51 3.639 3.542 -0.563 - 2TET C29 52 3.739 3.592 -0.640 - 2TET C30 53 3.703 3.669 -0.754 - 2TET C31 54 3.567 3.703 -0.780 - 2TET O4 55 3.521 3.789 -0.875 - 2TET C32 56 3.619 3.845 -0.966 - 2TET C33 57 3.470 3.650 -0.695 - 2TET C34 58 3.502 3.564 -0.589 - 2TET C35 59 3.883 3.564 -0.625 - 2TET C36 60 3.927 3.431 -0.608 - 2TET C37 61 4.064 3.411 -0.599 - 2TET C38 62 4.164 3.510 -0.622 - 2TET C39 63 4.116 3.640 -0.648 - 2TET C40 64 3.972 3.667 -0.648 - 2TET C41 65 4.210 3.753 -0.670 - 2TET N2 66 4.199 3.836 -0.545 - 2TET C42 67 4.169 3.857 -0.778 - 2TET C43 68 3.579 3.338 -0.423 - 2TET C44 69 3.606 3.252 -0.316 - 2TET H20 70 3.865 3.420 -0.172 - 2TET H21 71 3.793 3.588 -0.340 - 2TET H22 72 3.782 3.703 -0.819 - 2TET H23 73 3.687 3.916 -0.918 - 2TET H24 74 3.570 3.899 -1.048 - 2TET H25 75 3.671 3.762 -1.015 - 2TET H26 76 3.368 3.675 -0.721 - 2TET H27 77 3.424 3.518 -0.529 - 2TET H28 78 3.868 3.340 -0.602 - 2TET H29 79 4.103 3.310 -0.594 - 2TET H30 80 4.271 3.491 -0.627 - 2TET H31 81 3.938 3.767 -0.672 - 2TET H32 82 4.309 3.710 -0.685 - 2TET H33 83 4.134 3.797 -0.476 - 2TET H34 84 4.251 3.929 -0.784 - 2TET H35 85 4.077 3.912 -0.752 - 2TET H36 86 4.163 3.810 -0.877 - 2TET H37 87 3.507 3.319 -0.501 - 2TET H38 88 3.546 3.162 -0.305 - 3TET C45 89 4.307 3.913 -0.502 - 3TET O5 90 4.401 3.932 -0.581 - 3TET C46 91 4.311 3.974 -0.365 - 3TET C47 92 4.421 4.054 -0.331 - 3TET C48 93 4.426 4.121 -0.209 - 3TET C49 94 4.322 4.095 -0.112 - 3TET C50 95 4.329 4.152 0.023 - 3TET C51 96 4.315 4.076 0.140 - 3TET C52 97 4.306 4.135 0.267 - 3TET C53 98 4.313 4.275 0.277 - 3TET O6 99 4.303 4.323 0.403 - 3TET C54 100 4.280 4.469 0.416 - 3TET C55 101 4.328 4.354 0.165 - 3TET C56 102 4.327 4.293 0.041 - 3TET C57 103 4.322 3.925 0.141 - 3TET C58 104 4.434 3.865 0.085 - 3TET C59 105 4.441 3.724 0.098 - 3TET C60 106 4.344 3.650 0.162 - 3TET C61 107 4.229 3.709 0.212 - 3TET C62 108 4.217 3.851 0.204 - 3TET C63 109 4.112 3.624 0.253 - 3TET N3 110 3.983 3.671 0.195 - 3TET C64 111 4.100 3.636 0.400 - 3TET C65 112 4.219 4.010 -0.146 - 3TET C66 113 4.214 3.953 -0.274 - 3TET H39 114 4.503 4.069 -0.399 - 3TET H40 115 4.507 4.185 -0.175 - 3TET H41 116 4.302 4.066 0.350 - 3TET H42 117 4.369 4.527 0.389 - 3TET H43 118 4.252 4.491 0.519 - 3TET H44 119 4.195 4.497 0.352 - 3TET H45 120 4.339 4.461 0.168 - 3TET H46 121 4.321 4.360 -0.044 - 3TET H47 122 4.512 3.920 0.033 - 3TET H48 123 4.535 3.678 0.066 - 3TET H49 124 4.353 3.542 0.159 - 3TET H50 125 4.129 3.896 0.248 - 3TET H51 126 4.132 3.519 0.228 - 3TET H52 127 3.945 3.761 0.223 - 3TET H53 128 4.195 3.603 0.442 - 3TET H54 129 4.017 3.572 0.434 - 3TET H55 130 4.078 3.737 0.436 - 3TET H56 131 4.143 3.987 -0.074 - 3TET H57 132 4.125 3.896 -0.298 - 4TET C67 133 3.903 3.600 0.108 - 4TET O7 134 3.940 3.489 0.069 - 4TET C68 135 3.791 3.667 0.043 - 4TET C69 136 3.678 3.592 0.001 - 4TET C70 137 3.572 3.646 -0.079 - 4TET C71 138 3.580 3.782 -0.121 - 4TET C72 139 3.467 3.839 -0.200 - 4TET C73 140 3.408 3.963 -0.174 - 4TET C74 141 3.312 4.012 -0.265 - 4TET C75 142 3.261 3.933 -0.366 - 4TET O8 143 3.161 3.982 -0.449 - 4TET C76 144 3.091 3.895 -0.544 - 4TET C77 145 3.315 3.808 -0.384 - 4TET C78 146 3.423 3.767 -0.307 - 4TET C79 147 3.456 4.043 -0.063 - 4TET C80 148 3.487 4.177 -0.082 - 4TET C81 149 3.520 4.266 0.018 - 4TET C82 150 3.540 4.214 0.148 - 4TET C83 151 3.515 4.079 0.178 - 4TET C84 152 3.470 3.995 0.070 - 4TET C85 153 3.548 4.038 0.320 - 4TET N4 154 3.666 3.954 0.304 - 4TET C86 155 3.433 3.960 0.390 - 4TET C87 156 3.692 3.856 -0.083 - 4TET C88 157 3.797 3.803 -0.001 - 4TET H58 158 3.671 3.487 0.028 - 4TET H59 159 3.500 3.574 -0.115 - 4TET H60 160 3.272 4.112 -0.250 - 4TET H61 161 3.154 3.862 -0.628 - 4TET H62 162 3.004 3.947 -0.585 - 4TET H63 163 3.055 3.807 -0.490 - 4TET H64 164 3.272 3.744 -0.461 - 4TET H65 165 3.468 3.670 -0.328 - 4TET H66 166 3.474 4.211 -0.185 - 4TET H67 167 3.537 4.371 -0.005 - 4TET H68 168 3.574 4.280 0.228 - 4TET H69 169 3.454 3.892 0.098 - 4TET H70 170 3.569 4.124 0.385 - 4TET H71 171 3.663 3.908 0.213 - 4TET H72 172 3.402 3.875 0.328 - 4TET H73 173 3.347 4.025 0.408 - 4TET H74 174 3.466 3.929 0.490 - 4TET H75 175 3.704 3.960 -0.113 - 4TET H76 176 3.885 3.858 0.032 - 5CAP C89 177 3.656 3.083 0.756 - 5CAP O9 178 3.749 3.001 0.681 - 5CAP H77 179 3.626 3.030 0.847 - 5CAP H78 180 3.568 3.116 0.700 - 5CAP H79 181 3.707 3.178 0.774 - 6CAP C90 182 4.047 4.087 0.504 - 6CAP C91 183 3.916 4.166 0.463 - 6CAP C92 184 3.956 4.244 0.332 - 6CAP C93 185 3.875 4.271 0.568 - 6CAP O10 186 3.801 4.080 0.450 - 6CAP C94 187 3.793 3.991 0.343 - 6CAP O11 188 3.884 3.929 0.291 - 6CAP H80 189 4.081 4.025 0.422 - 6CAP H81 190 4.019 4.020 0.586 - 6CAP H82 191 4.125 4.157 0.536 - 6CAP H83 192 4.000 4.180 0.256 - 6CAP H84 193 4.026 4.327 0.350 - 6CAP H85 194 3.867 4.292 0.288 - 6CAP H86 195 3.874 4.220 0.665 - 6CAP H87 196 3.958 4.343 0.568 - 6CAP H88 197 3.778 4.319 0.548 - 4.32507 4.32507 4.32507 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 189000.0 - 197 - 1TET C1 1 4.404 2.903 0.704 - 1TET O1 2 4.339 2.973 0.782 - 1TET C2 3 4.334 2.840 0.594 - 1TET C3 4 4.193 2.852 0.562 - 1TET C4 5 4.138 2.798 0.449 - 1TET C5 6 4.218 2.713 0.359 - 1TET C6 7 4.155 2.645 0.240 - 1TET C7 8 4.062 2.705 0.148 - 1TET C8 9 3.999 2.625 0.052 - 1TET C9 10 4.037 2.493 0.036 - 1TET O2 11 3.984 2.422 -0.072 - 1TET C10 12 3.980 2.279 -0.059 - 1TET C11 13 4.131 2.441 0.123 - 1TET C12 14 4.194 2.511 0.229 - 1TET C13 15 4.041 2.854 0.151 - 1TET C14 16 4.146 2.943 0.157 - 1TET C15 17 4.126 3.084 0.151 - 1TET C16 18 3.993 3.132 0.140 - 1TET C17 19 3.885 3.047 0.138 - 1TET C18 20 3.913 2.908 0.142 - 1TET C19 21 3.741 3.095 0.146 - 1TET N1 22 3.721 3.176 0.024 - 1TET C20 23 3.720 3.176 0.273 - 1TET C21 24 4.359 2.699 0.392 - 1TET C22 25 4.407 2.755 0.514 - 1TET H1 26 4.141 2.920 0.629 - 1TET H2 27 4.034 2.814 0.420 - 1TET H3 28 3.933 2.666 -0.023 - 1TET H4 29 3.924 2.252 0.031 - 1TET H5 30 4.080 2.234 -0.054 - 1TET H6 31 3.916 2.241 -0.139 - 1TET H7 32 4.149 2.334 0.114 - 1TET H8 33 4.264 2.458 0.292 - 1TET H9 34 4.248 2.906 0.162 - 1TET H10 35 4.214 3.146 0.163 - 1TET H11 36 3.987 3.241 0.147 - 1TET H12 37 3.833 2.836 0.128 - 1TET H13 38 3.669 3.013 0.154 - 1TET H14 39 3.749 3.274 0.027 - 1TET H15 40 3.765 3.275 0.265 - 1TET H16 41 3.755 3.117 0.359 - 1TET H17 42 3.613 3.191 0.291 - 1TET H18 43 4.432 2.642 0.333 - 1TET H19 44 4.512 2.737 0.536 - 2TET C23 45 3.672 3.130 -0.095 - 2TET O3 46 3.648 3.006 -0.101 - 2TET C24 47 3.646 3.222 -0.210 - 2TET C25 48 3.699 3.355 -0.212 - 2TET C26 49 3.686 3.431 -0.324 - 2TET C27 50 3.615 3.389 -0.434 - 2TET C28 51 3.594 3.482 -0.549 - 2TET C29 52 3.691 3.557 -0.623 - 2TET C30 53 3.647 3.648 -0.717 - 2TET C31 54 3.515 3.669 -0.748 - 2TET O4 55 3.495 3.762 -0.841 - 2TET C32 56 3.356 3.784 -0.881 - 2TET C33 57 3.421 3.599 -0.673 - 2TET C34 58 3.460 3.500 -0.581 - 2TET C35 59 3.840 3.552 -0.597 - 2TET C36 60 3.905 3.428 -0.589 - 2TET C37 61 4.040 3.408 -0.577 - 2TET C38 62 4.124 3.521 -0.574 - 2TET C39 63 4.065 3.654 -0.580 - 2TET C40 64 3.926 3.665 -0.596 - 2TET C41 65 4.164 3.765 -0.573 - 2TET N2 66 4.154 3.828 -0.443 - 2TET C42 67 4.137 3.873 -0.676 - 2TET C43 68 3.549 3.259 -0.435 - 2TET C44 69 3.570 3.173 -0.328 - 2TET H20 70 3.761 3.382 -0.128 - 2TET H21 71 3.724 3.533 -0.332 - 2TET H22 72 3.714 3.708 -0.779 - 2TET H23 73 3.305 3.848 -0.806 - 2TET H24 74 3.307 3.689 -0.898 - 2TET H25 75 3.351 3.842 -0.973 - 2TET H26 76 3.314 3.616 -0.669 - 2TET H27 77 3.375 3.448 -0.536 - 2TET H28 78 3.845 3.338 -0.589 - 2TET H29 79 4.081 3.308 -0.564 - 2TET H30 80 4.231 3.515 -0.560 - 2TET H31 81 3.881 3.765 -0.592 - 2TET H32 82 4.265 3.725 -0.589 - 2TET H33 83 4.080 3.795 -0.382 - 2TET H34 84 4.125 3.828 -0.775 - 2TET H35 85 4.220 3.942 -0.695 - 2TET H36 86 4.041 3.920 -0.653 - 2TET H37 87 3.495 3.218 -0.520 - 2TET H38 88 3.521 3.077 -0.330 - 3TET C45 89 4.248 3.910 -0.390 - 3TET O5 90 4.353 3.917 -0.458 - 3TET C46 91 4.237 3.969 -0.252 - 3TET C47 92 4.120 3.964 -0.175 - 3TET C48 93 4.123 4.004 -0.040 - 3TET C49 94 4.241 4.056 0.021 - 3TET C50 95 4.241 4.096 0.159 - 3TET C51 96 4.210 4.003 0.259 - 3TET C52 97 4.202 4.052 0.394 - 3TET C53 98 4.226 4.185 0.431 - 3TET O6 99 4.231 4.219 0.563 - 3TET C54 100 4.220 4.359 0.595 - 3TET C55 101 4.262 4.277 0.321 - 3TET C56 102 4.269 4.232 0.193 - 3TET C57 103 4.185 3.862 0.234 - 3TET C58 104 4.278 3.778 0.168 - 3TET C59 105 4.244 3.647 0.137 - 3TET C60 106 4.123 3.588 0.189 - 3TET C61 107 4.041 3.672 0.268 - 3TET C62 108 4.069 3.808 0.279 - 3TET C63 109 3.906 3.613 0.312 - 3TET N3 110 3.809 3.683 0.231 - 3TET C64 111 3.878 3.638 0.461 - 3TET C65 112 4.355 4.068 -0.061 - 3TET C66 113 4.354 4.025 -0.193 - 3TET H39 114 4.030 3.923 -0.220 - 3TET H40 115 4.031 3.995 0.018 - 3TET H41 116 4.178 3.980 0.472 - 3TET H42 117 4.308 4.414 0.559 - 3TET H43 118 4.210 4.376 0.702 - 3TET H44 119 4.129 4.391 0.543 - 3TET H45 120 4.272 4.383 0.342 - 3TET H46 121 4.292 4.303 0.114 - 3TET H47 122 4.377 3.818 0.145 - 3TET H48 123 4.315 3.583 0.084 - 3TET H49 124 4.101 3.486 0.159 - 3TET H50 125 3.998 3.876 0.326 - 3TET H51 126 3.908 3.505 0.301 - 3TET H52 127 3.797 3.783 0.249 - 3TET H53 128 3.789 3.579 0.486 - 3TET H54 129 3.849 3.743 0.470 - 3TET H55 130 3.967 3.615 0.521 - 3TET H56 131 4.445 4.114 -0.020 - 3TET H57 132 4.449 4.036 -0.244 - 4TET C67 133 3.765 3.628 0.113 - 4TET O7 134 3.755 3.504 0.098 - 4TET C68 135 3.729 3.714 -0.001 - 4TET C69 136 3.629 3.671 -0.097 - 4TET C70 137 3.597 3.758 -0.203 - 4TET C71 138 3.646 3.883 -0.217 - 4TET C72 139 3.618 3.964 -0.342 - 4TET C73 140 3.588 4.099 -0.329 - 4TET C74 141 3.579 4.173 -0.445 - 4TET C75 142 3.591 4.120 -0.573 - 4TET O8 143 3.571 4.203 -0.680 - 4TET C76 144 3.595 4.141 -0.808 - 4TET C77 145 3.625 3.984 -0.584 - 4TET C78 146 3.638 3.909 -0.469 - 4TET C79 147 3.572 4.178 -0.202 - 4TET C80 148 3.616 4.310 -0.180 - 4TET C81 149 3.601 4.373 -0.062 - 4TET C82 150 3.547 4.314 0.048 - 4TET C83 151 3.494 4.187 0.034 - 4TET C84 152 3.500 4.124 -0.097 - 4TET C85 153 3.433 4.114 0.157 - 4TET N4 154 3.525 4.010 0.198 - 4TET C86 155 3.293 4.064 0.122 - 4TET C87 156 3.734 3.930 -0.122 - 4TET C88 157 3.779 3.845 -0.019 - 4TET H58 158 3.585 3.572 -0.090 - 4TET H59 159 3.528 3.720 -0.278 - 4TET H60 160 3.554 4.278 -0.444 - 4TET H61 161 3.577 4.217 -0.884 - 4TET H62 162 3.531 4.054 -0.827 - 4TET H63 163 3.698 4.102 -0.813 - 4TET H64 164 3.653 3.931 -0.674 - 4TET H65 165 3.672 3.805 -0.478 - 4TET H66 166 3.661 4.366 -0.261 - 4TET H67 167 3.640 4.474 -0.055 - 4TET H68 168 3.553 4.362 0.145 - 4TET H69 169 3.459 4.025 -0.112 - 4TET H70 170 3.423 4.188 0.237 - 4TET H71 171 3.491 3.916 0.222 - 4TET H72 172 3.231 4.151 0.096 - 4TET H73 173 3.245 4.015 0.207 - 4TET H74 174 3.300 4.005 0.031 - 4TET H75 175 3.781 4.027 -0.134 - 4TET H76 176 3.850 3.884 0.054 - 5CAP C89 177 4.599 2.965 0.809 - 5CAP O9 178 4.542 2.889 0.704 - 5CAP H77 179 4.567 2.935 0.910 - 5CAP H78 180 4.583 3.073 0.802 - 5CAP H79 181 4.705 2.942 0.811 - 6CAP C90 182 3.787 4.354 0.361 - 6CAP C91 183 3.803 4.207 0.343 - 6CAP C92 184 3.852 4.135 0.467 - 6CAP C93 185 3.889 4.189 0.217 - 6CAP O10 186 3.667 4.169 0.310 - 6CAP C94 187 3.641 4.037 0.272 - 6CAP O11 188 3.698 3.941 0.313 - 6CAP H80 189 3.763 4.405 0.267 - 6CAP H81 190 3.882 4.397 0.396 - 6CAP H82 191 3.706 4.380 0.428 - 6CAP H83 192 3.915 4.189 0.537 - 6CAP H84 193 3.899 4.041 0.435 - 6CAP H85 194 3.767 4.096 0.523 - 6CAP H86 195 3.884 4.085 0.181 - 6CAP H87 196 3.848 4.249 0.135 - 6CAP H88 197 3.993 4.213 0.238 - 4.31600 4.31600 4.31600 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 189200.0 - 197 - 1TET C1 1 3.782 3.019 0.659 - 1TET O1 2 3.657 3.016 0.676 - 1TET C2 3 3.834 2.921 0.557 - 1TET C3 4 3.970 2.922 0.534 - 1TET C4 5 4.032 2.844 0.438 - 1TET C5 6 3.949 2.760 0.360 - 1TET C6 7 4.008 2.676 0.253 - 1TET C7 8 4.078 2.733 0.142 - 1TET C8 9 4.137 2.644 0.045 - 1TET C9 10 4.114 2.505 0.051 - 1TET O2 11 4.170 2.431 -0.049 - 1TET C10 12 4.176 2.283 -0.037 - 1TET C11 13 4.043 2.453 0.160 - 1TET C12 14 3.994 2.533 0.261 - 1TET C13 15 4.088 2.879 0.125 - 1TET C14 16 4.208 2.944 0.103 - 1TET C15 17 4.216 3.078 0.080 - 1TET C16 18 4.101 3.161 0.087 - 1TET C17 19 3.977 3.100 0.097 - 1TET C18 20 3.973 2.962 0.115 - 1TET C19 21 3.845 3.171 0.102 - 1TET N1 22 3.830 3.260 -0.019 - 1TET C20 23 3.830 3.261 0.220 - 1TET C21 24 3.814 2.749 0.391 - 1TET C22 25 3.757 2.828 0.491 - 1TET H1 26 4.031 2.988 0.595 - 1TET H2 27 4.137 2.846 0.406 - 1TET H3 28 4.188 2.688 -0.040 - 1TET H4 29 4.084 2.225 -0.045 - 1TET H5 30 4.231 2.260 0.054 - 1TET H6 31 4.244 2.241 -0.113 - 1TET H7 32 4.027 2.346 0.161 - 1TET H8 33 3.937 2.489 0.342 - 1TET H9 34 4.299 2.888 0.122 - 1TET H10 35 4.318 3.117 0.077 - 1TET H11 36 4.114 3.268 0.089 - 1TET H12 37 3.876 2.918 0.134 - 1TET H13 38 3.762 3.100 0.102 - 1TET H14 39 3.864 3.355 -0.012 - 1TET H15 40 3.909 3.337 0.217 - 1TET H16 41 3.839 3.208 0.315 - 1TET H17 42 3.738 3.319 0.222 - 1TET H18 43 3.752 2.676 0.338 - 1TET H19 44 3.654 2.808 0.517 - 2TET C23 45 3.776 3.210 -0.145 - 2TET O3 46 3.728 3.096 -0.147 - 2TET C24 47 3.758 3.293 -0.264 - 2TET C25 48 3.832 3.415 -0.277 - 2TET C26 49 3.814 3.498 -0.386 - 2TET C27 50 3.732 3.460 -0.491 - 2TET C28 51 3.708 3.547 -0.611 - 2TET C29 52 3.805 3.590 -0.700 - 2TET C30 53 3.770 3.675 -0.803 - 2TET C31 54 3.641 3.725 -0.819 - 2TET O4 55 3.629 3.828 -0.907 - 2TET C32 56 3.496 3.862 -0.943 - 2TET C33 57 3.540 3.678 -0.729 - 2TET C34 58 3.576 3.595 -0.625 - 2TET C35 59 3.950 3.558 -0.688 - 2TET C36 60 3.984 3.421 -0.671 - 2TET C37 61 4.118 3.389 -0.666 - 2TET C38 62 4.225 3.483 -0.668 - 2TET C39 63 4.191 3.621 -0.688 - 2TET C40 64 4.053 3.660 -0.697 - 2TET C41 65 4.308 3.714 -0.696 - 2TET N2 66 4.284 3.828 -0.605 - 2TET C42 67 4.316 3.774 -0.839 - 2TET C43 68 3.661 3.341 -0.481 - 2TET C44 69 3.675 3.251 -0.372 - 2TET H20 70 3.898 3.451 -0.199 - 2TET H21 71 3.867 3.593 -0.394 - 2TET H22 72 3.845 3.710 -0.874 - 2TET H23 73 3.503 3.931 -1.028 - 2TET H24 74 3.444 3.914 -0.863 - 2TET H25 75 3.439 3.773 -0.971 - 2TET H26 76 3.440 3.714 -0.748 - 2TET H27 77 3.494 3.570 -0.560 - 2TET H28 78 3.913 3.339 -0.669 - 2TET H29 79 4.143 3.285 -0.645 - 2TET H30 80 4.329 3.453 -0.666 - 2TET H31 81 4.025 3.762 -0.718 - 2TET H32 82 4.400 3.662 -0.666 - 2TET H33 83 4.202 3.821 -0.544 - 2TET H34 84 4.234 3.834 -0.881 - 2TET H35 85 4.334 3.693 -0.910 - 2TET H36 86 4.410 3.829 -0.844 - 2TET H37 87 3.595 3.307 -0.561 - 2TET H38 88 3.615 3.161 -0.362 - 3TET C45 89 4.382 3.910 -0.550 - 3TET O5 90 4.491 3.916 -0.607 - 3TET C46 91 4.359 3.987 -0.426 - 3TET C47 92 4.446 4.094 -0.386 - 3TET C48 93 4.427 4.158 -0.268 - 3TET C49 94 4.326 4.123 -0.183 - 3TET C50 95 4.304 4.189 -0.054 - 3TET C51 96 4.282 4.113 0.062 - 3TET C52 97 4.258 4.184 0.177 - 3TET C53 98 4.251 4.324 0.185 - 3TET O6 99 4.210 4.380 0.309 - 3TET C54 100 4.240 4.523 0.328 - 3TET C55 101 4.267 4.397 0.067 - 3TET C56 102 4.296 4.329 -0.050 - 3TET C57 103 4.290 3.969 0.071 - 3TET C58 104 4.401 3.900 0.016 - 3TET C59 105 4.421 3.767 0.024 - 3TET C60 106 4.330 3.699 0.099 - 3TET C61 107 4.220 3.758 0.164 - 3TET C62 108 4.202 3.897 0.148 - 3TET C63 109 4.123 3.677 0.245 - 3TET N3 110 3.987 3.699 0.205 - 3TET C64 111 4.132 3.711 0.394 - 3TET C65 112 4.240 4.018 -0.218 - 3TET C66 113 4.257 3.951 -0.339 - 3TET H39 114 4.530 4.127 -0.448 - 3TET H40 115 4.493 4.240 -0.243 - 3TET H41 116 4.239 4.132 0.271 - 3TET H42 117 4.225 4.556 0.431 - 3TET H43 118 4.175 4.580 0.260 - 3TET H44 119 4.345 4.546 0.306 - 3TET H45 120 4.257 4.504 0.073 - 3TET H46 121 4.332 4.386 -0.136 - 3TET H47 122 4.475 3.959 -0.038 - 3TET H48 123 4.500 3.711 -0.026 - 3TET H49 124 4.346 3.592 0.114 - 3TET H50 125 4.118 3.950 0.192 - 3TET H51 126 4.147 3.572 0.223 - 3TET H52 127 3.952 3.793 0.226 - 3TET H53 128 4.061 3.651 0.451 - 3TET H54 129 4.094 3.811 0.416 - 3TET H55 130 4.237 3.698 0.422 - 3TET H56 131 4.162 3.985 -0.150 - 3TET H57 132 4.198 3.862 -0.361 - 4TET C67 133 3.930 3.639 0.099 - 4TET O7 134 3.968 3.527 0.065 - 4TET C68 135 3.814 3.697 0.032 - 4TET C69 136 3.710 3.618 -0.016 - 4TET C70 137 3.604 3.668 -0.089 - 4TET C71 138 3.599 3.805 -0.114 - 4TET C72 139 3.488 3.855 -0.194 - 4TET C73 140 3.417 3.974 -0.164 - 4TET C74 141 3.312 4.009 -0.246 - 4TET C75 142 3.276 3.934 -0.359 - 4TET O8 143 3.165 3.973 -0.431 - 4TET C76 144 3.062 3.875 -0.444 - 4TET C77 145 3.354 3.824 -0.393 - 4TET C78 146 3.458 3.780 -0.310 - 4TET C79 147 3.440 4.058 -0.046 - 4TET C80 148 3.446 4.198 -0.053 - 4TET C81 149 3.471 4.279 0.056 - 4TET C82 150 3.486 4.219 0.178 - 4TET C83 151 3.476 4.080 0.201 - 4TET C84 152 3.455 4.002 0.086 - 4TET C85 153 3.505 4.020 0.339 - 4TET N4 154 3.637 3.953 0.321 - 4TET C86 155 3.405 3.923 0.388 - 4TET C87 156 3.697 3.893 -0.063 - 4TET C88 157 3.802 3.838 0.004 - 4TET H58 158 3.703 3.510 0.002 - 4TET H59 159 3.528 3.597 -0.121 - 4TET H60 160 3.251 4.094 -0.217 - 4TET H61 161 3.052 3.843 -0.548 - 4TET H62 162 2.971 3.922 -0.407 - 4TET H63 163 3.080 3.790 -0.375 - 4TET H64 164 3.321 3.774 -0.484 - 4TET H65 165 3.510 3.691 -0.341 - 4TET H66 166 3.449 4.259 -0.143 - 4TET H67 167 3.477 4.387 0.050 - 4TET H68 168 3.520 4.286 0.256 - 4TET H69 169 3.443 3.894 0.093 - 4TET H70 170 3.511 4.103 0.409 - 4TET H71 171 3.652 3.910 0.230 - 4TET H72 172 3.303 3.962 0.382 - 4TET H73 173 3.426 3.890 0.491 - 4TET H74 174 3.410 3.830 0.331 - 4TET H75 175 3.698 3.998 -0.085 - 4TET H76 176 3.879 3.904 0.043 - 5CAP C89 177 3.809 3.179 0.824 - 5CAP O9 178 3.863 3.109 0.712 - 5CAP H77 179 3.733 3.248 0.787 - 5CAP H78 180 3.886 3.235 0.879 - 5CAP H79 181 3.765 3.109 0.897 - 6CAP C90 182 3.889 3.884 0.675 - 6CAP C91 183 3.822 4.019 0.633 - 6CAP C92 184 3.933 4.115 0.588 - 6CAP C93 185 3.755 4.079 0.758 - 6CAP O10 186 3.716 4.002 0.533 - 6CAP C94 187 3.740 3.953 0.410 - 6CAP O11 188 3.837 3.909 0.359 - 6CAP H80 189 3.922 3.840 0.581 - 6CAP H81 190 3.812 3.821 0.722 - 6CAP H82 191 3.977 3.893 0.739 - 6CAP H83 192 3.891 4.211 0.556 - 6CAP H84 193 3.977 4.075 0.495 - 6CAP H85 194 4.009 4.135 0.664 - 6CAP H86 195 3.671 4.015 0.787 - 6CAP H87 196 3.826 4.092 0.840 - 6CAP H88 197 3.702 4.171 0.733 - 4.31561 4.31561 4.31561 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 189400.0 - 197 - 1TET C1 1 3.872 3.023 0.668 - 1TET O1 2 3.752 3.003 0.698 - 1TET C2 3 3.939 2.926 0.582 - 1TET C3 4 4.056 2.954 0.516 - 1TET C4 5 4.111 2.865 0.429 - 1TET C5 6 4.047 2.748 0.389 - 1TET C6 7 4.096 2.659 0.287 - 1TET C7 8 4.128 2.698 0.156 - 1TET C8 9 4.181 2.596 0.073 - 1TET C9 10 4.200 2.462 0.114 - 1TET O2 11 4.244 2.354 0.039 - 1TET C10 12 4.339 2.377 -0.069 - 1TET C11 13 4.170 2.429 0.242 - 1TET C12 14 4.118 2.524 0.323 - 1TET C13 15 4.112 2.838 0.107 - 1TET C14 16 4.209 2.899 0.033 - 1TET C15 17 4.193 3.030 -0.025 - 1TET C16 18 4.070 3.095 -0.001 - 1TET C17 19 3.969 3.043 0.084 - 1TET C18 20 3.995 2.913 0.141 - 1TET C19 21 3.842 3.121 0.127 - 1TET N1 22 3.803 3.210 0.019 - 1TET C20 23 3.881 3.205 0.241 - 1TET C21 24 3.926 2.718 0.450 - 1TET C22 25 3.874 2.797 0.546 - 1TET H1 26 4.104 3.049 0.537 - 1TET H2 27 4.209 2.891 0.390 - 1TET H3 28 4.211 2.635 -0.024 - 1TET H4 29 4.382 2.280 -0.095 - 1TET H5 30 4.412 2.447 -0.029 - 1TET H6 31 4.293 2.418 -0.160 - 1TET H7 32 4.181 2.323 0.262 - 1TET H8 33 4.086 2.491 0.421 - 1TET H9 34 4.298 2.843 0.007 - 1TET H10 35 4.272 3.069 -0.089 - 1TET H11 36 4.054 3.194 -0.045 - 1TET H12 37 3.913 2.875 0.202 - 1TET H13 38 3.757 3.060 0.162 - 1TET H14 39 3.856 3.297 0.012 - 1TET H15 40 3.972 3.262 0.221 - 1TET H16 41 3.903 3.144 0.328 - 1TET H17 42 3.797 3.272 0.265 - 1TET H18 43 3.876 2.624 0.430 - 1TET H19 44 3.777 2.774 0.591 - 2TET C23 45 3.709 3.188 -0.077 - 2TET O3 46 3.629 3.094 -0.063 - 2TET C24 47 3.694 3.262 -0.207 - 2TET C25 48 3.773 3.372 -0.230 - 2TET C26 49 3.748 3.455 -0.344 - 2TET C27 50 3.656 3.411 -0.440 - 2TET C28 51 3.616 3.501 -0.549 - 2TET C29 52 3.703 3.578 -0.627 - 2TET C30 53 3.655 3.656 -0.735 - 2TET C31 54 3.519 3.659 -0.768 - 2TET O4 55 3.477 3.751 -0.859 - 2TET C32 56 3.349 3.717 -0.918 - 2TET C33 57 3.433 3.575 -0.692 - 2TET C34 58 3.480 3.500 -0.590 - 2TET C35 59 3.845 3.567 -0.624 - 2TET C36 60 3.909 3.440 -0.620 - 2TET C37 61 4.048 3.424 -0.625 - 2TET C38 62 4.126 3.542 -0.636 - 2TET C39 63 4.066 3.672 -0.650 - 2TET C40 64 3.929 3.679 -0.633 - 2TET C41 65 4.153 3.795 -0.659 - 2TET N2 66 4.182 3.825 -0.520 - 2TET C42 67 4.088 3.915 -0.726 - 2TET C43 68 3.591 3.286 -0.425 - 2TET C44 69 3.608 3.217 -0.311 - 2TET H20 70 3.838 3.412 -0.153 - 2TET H21 71 3.781 3.557 -0.349 - 2TET H22 72 3.725 3.708 -0.801 - 2TET H23 73 3.268 3.741 -0.849 - 2TET H24 74 3.335 3.617 -0.956 - 2TET H25 75 3.339 3.786 -1.002 - 2TET H26 76 3.326 3.568 -0.716 - 2TET H27 77 3.406 3.440 -0.539 - 2TET H28 78 3.857 3.346 -0.603 - 2TET H29 79 4.099 3.329 -0.617 - 2TET H30 80 4.234 3.531 -0.642 - 2TET H31 81 3.879 3.776 -0.638 - 2TET H32 82 4.237 3.765 -0.723 - 2TET H33 83 4.105 3.816 -0.454 - 2TET H34 84 4.003 3.951 -0.668 - 2TET H35 85 4.054 3.884 -0.826 - 2TET H36 86 4.160 3.997 -0.735 - 2TET H37 87 3.528 3.243 -0.502 - 2TET H38 88 3.558 3.122 -0.297 - 3TET C45 89 4.287 3.907 -0.485 - 3TET O5 90 4.363 3.944 -0.576 - 3TET C46 91 4.294 3.964 -0.350 - 3TET C47 92 4.406 4.034 -0.306 - 3TET C48 93 4.421 4.084 -0.174 - 3TET C49 94 4.322 4.060 -0.082 - 3TET C50 95 4.331 4.122 0.054 - 3TET C51 96 4.315 4.040 0.167 - 3TET C52 97 4.307 4.100 0.293 - 3TET C53 98 4.339 4.237 0.307 - 3TET O6 99 4.341 4.282 0.435 - 3TET C54 100 4.354 4.423 0.463 - 3TET C55 101 4.367 4.317 0.194 - 3TET C56 102 4.354 4.258 0.070 - 3TET C57 103 4.313 3.894 0.167 - 3TET C58 104 4.417 3.817 0.112 - 3TET C59 105 4.411 3.678 0.113 - 3TET C60 106 4.294 3.611 0.166 - 3TET C61 107 4.192 3.690 0.216 - 3TET C62 108 4.206 3.827 0.227 - 3TET C63 109 4.061 3.619 0.265 - 3TET N3 110 3.947 3.670 0.190 - 3TET C64 111 4.039 3.638 0.415 - 3TET C65 112 4.205 3.997 -0.123 - 3TET C66 113 4.191 3.950 -0.256 - 3TET H39 114 4.490 4.047 -0.374 - 3TET H40 115 4.518 4.127 -0.147 - 3TET H41 116 4.290 4.042 0.383 - 3TET H42 117 4.458 4.449 0.437 - 3TET H43 118 4.338 4.431 0.570 - 3TET H44 119 4.286 4.481 0.401 - 3TET H45 120 4.399 4.421 0.195 - 3TET H46 121 4.372 4.318 -0.018 - 3TET H47 122 4.503 3.865 0.065 - 3TET H48 123 4.491 3.620 0.068 - 3TET H49 124 4.292 3.503 0.161 - 3TET H50 125 4.126 3.883 0.273 - 3TET H51 126 4.077 3.513 0.242 - 3TET H52 127 3.938 3.772 0.181 - 3TET H53 128 3.946 3.587 0.437 - 3TET H54 129 4.025 3.743 0.441 - 3TET H55 130 4.114 3.591 0.479 - 3TET H56 131 4.126 3.977 -0.050 - 3TET H57 132 4.099 3.904 -0.288 - 4TET C67 133 3.871 3.610 0.092 - 4TET O7 134 3.887 3.493 0.069 - 4TET C68 135 3.781 3.691 0.003 - 4TET C69 136 3.667 3.634 -0.055 - 4TET C70 137 3.593 3.704 -0.149 - 4TET C71 138 3.623 3.837 -0.183 - 4TET C72 139 3.548 3.912 -0.284 - 4TET C73 140 3.508 4.048 -0.272 - 4TET C74 141 3.449 4.112 -0.382 - 4TET C75 142 3.413 4.044 -0.499 - 4TET O8 143 3.344 4.097 -0.607 - 4TET C76 144 3.333 4.238 -0.625 - 4TET C77 145 3.449 3.912 -0.511 - 4TET C78 146 3.522 3.847 -0.409 - 4TET C79 147 3.529 4.131 -0.154 - 4TET C80 148 3.597 4.255 -0.150 - 4TET C81 149 3.626 4.319 -0.028 - 4TET C82 150 3.576 4.265 0.092 - 4TET C83 151 3.515 4.137 0.088 - 4TET C84 152 3.489 4.075 -0.032 - 4TET C85 153 3.482 4.064 0.216 - 4TET N4 154 3.580 3.952 0.240 - 4TET C86 155 3.347 3.995 0.223 - 4TET C87 156 3.729 3.895 -0.115 - 4TET C88 157 3.809 3.823 -0.027 - 4TET H58 158 3.630 3.533 -0.040 - 4TET H59 159 3.511 3.655 -0.198 - 4TET H60 160 3.432 4.220 -0.373 - 4TET H61 161 3.427 4.267 -0.674 - 4TET H62 162 3.302 4.294 -0.536 - 4TET H63 163 3.249 4.256 -0.693 - 4TET H64 164 3.434 3.860 -0.605 - 4TET H65 165 3.544 3.741 -0.417 - 4TET H66 166 3.621 4.302 -0.245 - 4TET H67 167 3.682 4.412 -0.031 - 4TET H68 168 3.598 4.316 0.185 - 4TET H69 169 3.451 3.974 -0.026 - 4TET H70 170 3.493 4.141 0.293 - 4TET H71 171 3.591 3.891 0.158 - 4TET H72 172 3.346 3.900 0.168 - 4TET H73 173 3.277 4.066 0.179 - 4TET H74 174 3.324 3.969 0.326 - 4TET H75 175 3.752 3.999 -0.140 - 4TET H76 176 3.900 3.866 0.013 - 5CAP C89 177 3.893 3.234 0.788 - 5CAP O9 178 3.949 3.126 0.710 - 5CAP H77 179 3.807 3.206 0.849 - 5CAP H78 180 3.857 3.304 0.711 - 5CAP H79 181 3.971 3.282 0.847 - 6CAP C90 182 3.729 3.955 0.640 - 6CAP C91 183 3.767 4.063 0.533 - 6CAP C92 184 3.919 4.051 0.490 - 6CAP C93 185 3.748 4.199 0.592 - 6CAP O10 186 3.673 4.057 0.422 - 6CAP C94 187 3.681 3.962 0.327 - 6CAP O11 188 3.763 3.869 0.320 - 6CAP H80 189 3.729 3.852 0.602 - 6CAP H81 190 3.630 3.973 0.681 - 6CAP H82 191 3.799 3.962 0.723 - 6CAP H83 192 3.984 4.104 0.560 - 6CAP H84 193 3.935 4.090 0.388 - 6CAP H85 194 3.944 3.945 0.488 - 6CAP H86 195 3.649 4.202 0.639 - 6CAP H87 196 3.823 4.216 0.669 - 6CAP H88 197 3.756 4.275 0.514 - 4.31440 4.31440 4.31440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190000.0 - 197 - 1TET C1 1 4.488 3.005 0.661 - 1TET O1 2 4.429 3.063 0.749 - 1TET C2 3 4.407 2.946 0.554 - 1TET C3 4 4.264 2.956 0.555 - 1TET C4 5 4.189 2.885 0.458 - 1TET C5 6 4.256 2.808 0.360 - 1TET C6 7 4.179 2.723 0.259 - 1TET C7 8 4.069 2.773 0.180 - 1TET C8 9 3.988 2.670 0.110 - 1TET C9 10 4.031 2.541 0.101 - 1TET O2 11 3.948 2.462 0.025 - 1TET C10 12 3.954 2.317 0.051 - 1TET C11 13 4.142 2.492 0.177 - 1TET C12 14 4.211 2.582 0.252 - 1TET C13 15 4.029 2.914 0.153 - 1TET C14 16 4.129 3.008 0.133 - 1TET C15 17 4.101 3.147 0.116 - 1TET C16 18 3.965 3.187 0.105 - 1TET C17 19 3.864 3.092 0.124 - 1TET C18 20 3.897 2.957 0.144 - 1TET C19 21 3.718 3.134 0.129 - 1TET N1 22 3.695 3.223 0.011 - 1TET C20 23 3.691 3.205 0.258 - 1TET C21 24 4.391 2.805 0.363 - 1TET C22 25 4.470 2.869 0.454 - 1TET H1 26 4.209 3.006 0.634 - 1TET H2 27 4.080 2.886 0.461 - 1TET H3 28 3.899 2.697 0.053 - 1TET H4 29 3.877 2.269 -0.010 - 1TET H5 30 3.935 2.297 0.157 - 1TET H6 31 4.052 2.276 0.025 - 1TET H7 32 4.156 2.385 0.175 - 1TET H8 33 4.294 2.548 0.313 - 1TET H9 34 4.229 2.967 0.129 - 1TET H10 35 4.179 3.219 0.097 - 1TET H11 36 3.943 3.292 0.093 - 1TET H12 37 3.815 2.889 0.166 - 1TET H13 38 3.659 3.043 0.129 - 1TET H14 39 3.727 3.319 0.013 - 1TET H15 40 3.585 3.229 0.265 - 1TET H16 41 3.749 3.298 0.258 - 1TET H17 42 3.724 3.141 0.341 - 1TET H18 43 4.436 2.745 0.286 - 1TET H19 44 4.577 2.857 0.452 - 2TET C23 45 3.629 3.178 -0.100 - 2TET O3 46 3.587 3.063 -0.096 - 2TET C24 47 3.616 3.261 -0.222 - 2TET C25 48 3.713 3.362 -0.245 - 2TET C26 49 3.707 3.445 -0.359 - 2TET C27 50 3.615 3.423 -0.462 - 2TET C28 51 3.607 3.506 -0.580 - 2TET C29 52 3.722 3.558 -0.657 - 2TET C30 53 3.692 3.642 -0.766 - 2TET C31 54 3.562 3.679 -0.799 - 2TET O4 55 3.524 3.773 -0.893 - 2TET C32 56 3.621 3.823 -0.992 - 2TET C33 57 3.457 3.630 -0.728 - 2TET C34 58 3.476 3.548 -0.616 - 2TET C35 59 3.866 3.518 -0.642 - 2TET C36 60 3.902 3.380 -0.641 - 2TET C37 61 4.041 3.353 -0.619 - 2TET C38 62 4.136 3.451 -0.612 - 2TET C39 63 4.104 3.583 -0.625 - 2TET C40 64 3.966 3.615 -0.636 - 2TET C41 65 4.210 3.689 -0.605 - 2TET N2 66 4.220 3.744 -0.467 - 2TET C42 67 4.215 3.797 -0.714 - 2TET C43 68 3.513 3.322 -0.438 - 2TET C44 69 3.514 3.252 -0.320 - 2TET H20 70 3.794 3.384 -0.177 - 2TET H21 71 3.777 3.527 -0.370 - 2TET H22 72 3.770 3.689 -0.823 - 2TET H23 73 3.654 3.735 -1.049 - 2TET H24 74 3.712 3.862 -0.946 - 2TET H25 75 3.579 3.905 -1.050 - 2TET H26 76 3.357 3.664 -0.752 - 2TET H27 77 3.384 3.522 -0.564 - 2TET H28 78 3.827 3.303 -0.644 - 2TET H29 79 4.060 3.247 -0.605 - 2TET H30 80 4.239 3.423 -0.599 - 2TET H31 81 3.938 3.720 -0.645 - 2TET H32 82 4.301 3.629 -0.612 - 2TET H33 83 4.131 3.750 -0.417 - 2TET H34 84 4.307 3.855 -0.720 - 2TET H35 85 4.130 3.865 -0.706 - 2TET H36 86 4.215 3.739 -0.807 - 2TET H37 87 3.440 3.306 -0.515 - 2TET H38 88 3.437 3.176 -0.309 - 3TET C45 89 4.321 3.817 -0.421 - 3TET O5 90 4.432 3.817 -0.469 - 3TET C46 91 4.307 3.882 -0.284 - 3TET C47 92 4.200 3.855 -0.205 - 3TET C48 93 4.188 3.897 -0.072 - 3TET C49 94 4.285 3.979 -0.017 - 3TET C50 95 4.273 4.042 0.121 - 3TET C51 96 4.232 3.970 0.239 - 3TET C52 97 4.231 4.039 0.357 - 3TET C53 98 4.267 4.168 0.371 - 3TET O6 99 4.256 4.237 0.490 - 3TET C54 100 4.226 4.168 0.612 - 3TET C55 101 4.301 4.244 0.263 - 3TET C56 102 4.305 4.179 0.138 - 3TET C57 103 4.198 3.821 0.236 - 3TET C58 104 4.296 3.729 0.198 - 3TET C59 105 4.272 3.594 0.204 - 3TET C60 106 4.147 3.547 0.251 - 3TET C61 107 4.045 3.640 0.271 - 3TET C62 108 4.073 3.777 0.279 - 3TET C63 109 3.900 3.590 0.284 - 3TET N3 110 3.825 3.674 0.189 - 3TET C64 111 3.851 3.602 0.421 - 3TET C65 112 4.391 4.018 -0.099 - 3TET C66 113 4.405 3.966 -0.228 - 3TET H39 114 4.122 3.792 -0.247 - 3TET H40 115 4.096 3.878 -0.018 - 3TET H41 116 4.187 3.982 0.440 - 3TET H42 117 4.256 4.224 0.702 - 3TET H43 118 4.280 4.074 0.628 - 3TET H44 119 4.119 4.147 0.618 - 3TET H45 120 4.331 4.347 0.275 - 3TET H46 121 4.333 4.248 0.059 - 3TET H47 122 4.393 3.760 0.162 - 3TET H48 123 4.338 3.519 0.163 - 3TET H49 124 4.130 3.439 0.248 - 3TET H50 125 3.989 3.841 0.301 - 3TET H51 126 3.903 3.486 0.251 - 3TET H52 127 3.825 3.775 0.197 - 3TET H53 128 3.866 3.704 0.460 - 3TET H54 129 3.897 3.527 0.486 - 3TET H55 130 3.745 3.580 0.424 - 3TET H56 131 4.459 4.090 -0.055 - 3TET H57 132 4.495 3.984 -0.288 - 4TET C67 133 3.760 3.623 0.073 - 4TET O7 134 3.757 3.503 0.056 - 4TET C68 135 3.710 3.715 -0.034 - 4TET C69 136 3.599 3.668 -0.115 - 4TET C70 137 3.544 3.751 -0.212 - 4TET C71 138 3.592 3.878 -0.236 - 4TET C72 139 3.531 3.966 -0.339 - 4TET C73 140 3.492 4.102 -0.323 - 4TET C74 141 3.445 4.176 -0.428 - 4TET C75 142 3.441 4.123 -0.560 - 4TET O8 143 3.413 4.193 -0.672 - 4TET C76 144 3.334 4.312 -0.651 - 4TET C77 145 3.477 3.992 -0.574 - 4TET C78 146 3.523 3.914 -0.468 - 4TET C79 147 3.498 4.170 -0.194 - 4TET C80 148 3.543 4.304 -0.176 - 4TET C81 149 3.554 4.362 -0.048 - 4TET C82 150 3.522 4.293 0.068 - 4TET C83 151 3.465 4.164 0.054 - 4TET C84 152 3.458 4.104 -0.079 - 4TET C85 153 3.419 4.092 0.178 - 4TET N4 154 3.529 4.004 0.212 - 4TET C86 155 3.288 4.018 0.164 - 4TET C87 156 3.701 3.919 -0.164 - 4TET C88 157 3.765 3.842 -0.065 - 4TET H58 158 3.557 3.568 -0.103 - 4TET H59 159 3.458 3.729 -0.275 - 4TET H60 160 3.425 4.283 -0.419 - 4TET H61 161 3.382 4.392 -0.595 - 4TET H62 162 3.240 4.292 -0.599 - 4TET H63 163 3.299 4.360 -0.743 - 4TET H64 164 3.477 3.941 -0.669 - 4TET H65 165 3.561 3.813 -0.483 - 4TET H66 166 3.575 4.360 -0.264 - 4TET H67 167 3.585 4.466 -0.035 - 4TET H68 168 3.541 4.339 0.165 - 4TET H69 169 3.414 4.005 -0.089 - 4TET H70 170 3.410 4.166 0.257 - 4TET H71 171 3.550 3.924 0.152 - 4TET H72 172 3.210 4.078 0.116 - 4TET H73 173 3.251 3.996 0.264 - 4TET H74 174 3.293 3.924 0.106 - 4TET H75 175 3.745 4.014 -0.190 - 4TET H76 176 3.853 3.879 -0.014 - 5CAP C89 177 4.705 3.065 0.750 - 5CAP O9 178 4.630 2.988 0.659 - 5CAP H77 179 4.666 3.057 0.852 - 5CAP H78 180 4.701 3.171 0.725 - 5CAP H79 181 4.812 3.042 0.746 - 6CAP C90 182 3.749 4.316 0.485 - 6CAP C91 183 3.759 4.177 0.435 - 6CAP C92 184 3.735 4.085 0.555 - 6CAP C93 185 3.902 4.145 0.394 - 6CAP O10 186 3.660 4.158 0.331 - 6CAP C94 187 3.642 4.032 0.286 - 6CAP O11 188 3.726 3.942 0.284 - 6CAP H80 189 3.746 4.395 0.409 - 6CAP H81 190 3.838 4.340 0.546 - 6CAP H82 191 3.661 4.326 0.548 - 6CAP H83 192 3.729 3.978 0.536 - 6CAP H84 193 3.640 4.107 0.605 - 6CAP H85 194 3.817 4.091 0.627 - 6CAP H86 195 3.921 4.187 0.295 - 6CAP H87 196 3.972 4.195 0.461 - 6CAP H88 197 3.920 4.037 0.397 - 4.32088 4.32088 4.32088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190600.0 - 197 - 1TET C1 1 4.432 2.667 0.620 - 1TET O1 2 4.401 2.743 0.714 - 1TET C2 3 4.329 2.650 0.511 - 1TET C3 4 4.339 2.560 0.408 - 1TET C4 5 4.250 2.551 0.303 - 1TET C5 6 4.128 2.618 0.305 - 1TET C6 7 4.023 2.602 0.203 - 1TET C7 8 3.956 2.707 0.136 - 1TET C8 9 3.850 2.668 0.053 - 1TET C9 10 3.808 2.533 0.035 - 1TET O2 11 3.689 2.513 -0.032 - 1TET C10 12 3.617 2.387 -0.009 - 1TET C11 13 3.886 2.428 0.094 - 1TET C12 14 3.998 2.464 0.169 - 1TET C13 15 3.998 2.850 0.140 - 1TET C14 16 4.134 2.883 0.113 - 1TET C15 17 4.162 3.018 0.110 - 1TET C16 18 4.065 3.115 0.129 - 1TET C17 19 3.934 3.081 0.159 - 1TET C18 20 3.903 2.948 0.163 - 1TET C19 21 3.831 3.185 0.190 - 1TET N1 22 3.798 3.262 0.072 - 1TET C20 23 3.888 3.280 0.300 - 1TET C21 24 4.113 2.709 0.413 - 1TET C22 25 4.211 2.725 0.509 - 1TET H1 26 4.430 2.499 0.408 - 1TET H2 27 4.273 2.483 0.220 - 1TET H3 28 3.786 2.740 0.004 - 1TET H4 29 3.516 2.385 -0.052 - 1TET H5 30 3.622 2.358 0.096 - 1TET H6 31 3.673 2.317 -0.070 - 1TET H7 32 3.859 2.325 0.078 - 1TET H8 33 4.059 2.385 0.215 - 1TET H9 34 4.209 2.805 0.104 - 1TET H10 35 4.267 3.042 0.096 - 1TET H11 36 4.100 3.218 0.138 - 1TET H12 37 3.802 2.917 0.188 - 1TET H13 38 3.743 3.138 0.234 - 1TET H14 39 3.833 3.358 0.066 - 1TET H15 40 3.816 3.356 0.330 - 1TET H16 41 3.985 3.325 0.280 - 1TET H17 42 3.896 3.220 0.392 - 1TET H18 43 4.027 2.776 0.409 - 1TET H19 44 4.193 2.802 0.585 - 2TET C23 45 3.728 3.210 -0.036 - 2TET O3 46 3.692 3.092 -0.028 - 2TET C24 47 3.714 3.282 -0.168 - 2TET C25 48 3.770 3.410 -0.195 - 2TET C26 49 3.747 3.471 -0.314 - 2TET C27 50 3.663 3.420 -0.411 - 2TET C28 51 3.633 3.497 -0.541 - 2TET C29 52 3.739 3.557 -0.616 - 2TET C30 53 3.704 3.622 -0.735 - 2TET C31 54 3.573 3.637 -0.777 - 2TET O4 55 3.541 3.709 -0.893 - 2TET C32 56 3.636 3.730 -1.000 - 2TET C33 57 3.470 3.577 -0.701 - 2TET C34 58 3.500 3.508 -0.587 - 2TET C35 59 3.885 3.548 -0.585 - 2TET C36 60 3.951 3.429 -0.543 - 2TET C37 61 4.087 3.425 -0.508 - 2TET C38 62 4.169 3.536 -0.524 - 2TET C39 63 4.114 3.653 -0.579 - 2TET C40 64 3.970 3.659 -0.610 - 2TET C41 65 4.206 3.774 -0.584 - 2TET N2 66 4.223 3.828 -0.449 - 2TET C42 67 4.154 3.886 -0.675 - 2TET C43 68 3.598 3.301 -0.385 - 2TET C44 69 3.625 3.228 -0.271 - 2TET H20 70 3.827 3.455 -0.113 - 2TET H21 71 3.798 3.567 -0.322 - 2TET H22 72 3.782 3.666 -0.798 - 2TET H23 73 3.679 3.637 -1.036 - 2TET H24 74 3.714 3.804 -0.980 - 2TET H25 75 3.584 3.768 -1.089 - 2TET H26 76 3.367 3.580 -0.734 - 2TET H27 77 3.424 3.457 -0.527 - 2TET H28 78 3.883 3.345 -0.542 - 2TET H29 79 4.128 3.332 -0.469 - 2TET H30 80 4.273 3.545 -0.492 - 2TET H31 81 3.931 3.752 -0.652 - 2TET H32 82 4.298 3.736 -0.630 - 2TET H33 83 4.134 3.852 -0.407 - 2TET H34 84 4.121 3.845 -0.770 - 2TET H35 85 4.227 3.966 -0.695 - 2TET H36 86 4.067 3.934 -0.630 - 2TET H37 87 3.534 3.258 -0.462 - 2TET H38 88 3.576 3.134 -0.252 - 3TET C45 89 4.338 3.882 -0.398 - 3TET O5 90 4.442 3.879 -0.466 - 3TET C46 91 4.334 3.956 -0.272 - 3TET C47 92 4.442 4.031 -0.224 - 3TET C48 93 4.442 4.094 -0.097 - 3TET C49 94 4.327 4.091 -0.020 - 3TET C50 95 4.313 4.164 0.106 - 3TET C51 96 4.277 4.101 0.229 - 3TET C52 97 4.261 4.175 0.343 - 3TET C53 98 4.277 4.313 0.348 - 3TET O6 99 4.243 4.380 0.461 - 3TET C54 100 4.244 4.526 0.459 - 3TET C55 101 4.308 4.377 0.226 - 3TET C56 102 4.335 4.302 0.105 - 3TET C57 103 4.252 3.955 0.233 - 3TET C58 104 4.356 3.859 0.202 - 3TET C59 105 4.339 3.720 0.229 - 3TET C60 106 4.223 3.673 0.274 - 3TET C61 107 4.109 3.761 0.295 - 3TET C62 108 4.126 3.904 0.275 - 3TET C63 109 3.972 3.708 0.330 - 3TET N3 110 3.883 3.757 0.231 - 3TET C64 111 3.941 3.742 0.477 - 3TET C65 112 4.219 4.013 -0.069 - 3TET C66 113 4.221 3.946 -0.191 - 3TET H39 114 4.535 4.039 -0.278 - 3TET H40 115 4.532 4.139 -0.057 - 3TET H41 116 4.225 4.121 0.431 - 3TET H42 117 4.203 4.573 0.370 - 3TET H43 118 4.347 4.561 0.472 - 3TET H44 119 4.185 4.552 0.546 - 3TET H45 120 4.321 4.484 0.218 - 3TET H46 121 4.357 4.368 0.021 - 3TET H47 122 4.450 3.891 0.158 - 3TET H48 123 4.424 3.655 0.219 - 3TET H49 124 4.213 3.565 0.285 - 3TET H50 125 4.047 3.974 0.301 - 3TET H51 126 3.972 3.598 0.326 - 3TET H52 127 3.849 3.852 0.246 - 3TET H53 128 3.842 3.703 0.503 - 3TET H54 129 3.940 3.850 0.489 - 3TET H55 130 4.010 3.697 0.549 - 3TET H56 131 4.133 4.003 -0.005 - 3TET H57 132 4.136 3.888 -0.227 - 4TET C67 133 3.821 3.680 0.135 - 4TET O7 134 3.859 3.562 0.122 - 4TET C68 135 3.734 3.735 0.034 - 4TET C69 136 3.638 3.658 -0.035 - 4TET C70 137 3.555 3.712 -0.132 - 4TET C71 138 3.570 3.842 -0.172 - 4TET C72 139 3.491 3.903 -0.284 - 4TET C73 140 3.454 4.039 -0.286 - 4TET C74 141 3.402 4.092 -0.405 - 4TET C75 142 3.395 4.021 -0.527 - 4TET O8 143 3.361 4.092 -0.642 - 4TET C76 144 3.409 4.032 -0.766 - 4TET C77 145 3.430 3.888 -0.522 - 4TET C78 146 3.473 3.831 -0.402 - 4TET C79 147 3.446 4.128 -0.171 - 4TET C80 148 3.494 4.257 -0.185 - 4TET C81 149 3.499 4.342 -0.076 - 4TET C82 150 3.467 4.300 0.052 - 4TET C83 151 3.425 4.169 0.071 - 4TET C84 152 3.419 4.082 -0.038 - 4TET C85 153 3.409 4.118 0.214 - 4TET N4 154 3.510 4.023 0.240 - 4TET C86 155 3.279 4.040 0.247 - 4TET C87 156 3.673 3.924 -0.110 - 4TET C88 157 3.751 3.865 -0.008 - 4TET H58 158 3.628 3.555 0.000 - 4TET H59 159 3.483 3.640 -0.168 - 4TET H60 160 3.365 4.194 -0.404 - 4TET H61 161 3.397 4.105 -0.848 - 4TET H62 162 3.356 3.940 -0.796 - 4TET H63 163 3.514 4.005 -0.755 - 4TET H64 164 3.437 3.827 -0.613 - 4TET H65 165 3.514 3.731 -0.415 - 4TET H66 166 3.526 4.294 -0.282 - 4TET H67 167 3.530 4.445 -0.086 - 4TET H68 168 3.464 4.368 0.137 - 4TET H69 169 3.392 3.978 -0.026 - 4TET H70 170 3.409 4.204 0.282 - 4TET H71 171 3.491 3.928 0.209 - 4TET H72 172 3.199 4.115 0.239 - 4TET H73 173 3.284 4.002 0.350 - 4TET H74 174 3.250 3.961 0.176 - 4TET H75 175 3.684 4.029 -0.134 - 4TET H76 176 3.828 3.923 0.043 - 5CAP C89 177 4.636 2.620 0.720 - 5CAP O9 178 4.553 2.607 0.609 - 5CAP H77 179 4.728 2.564 0.704 - 5CAP H78 180 4.588 2.584 0.811 - 5CAP H79 181 4.673 2.723 0.735 - 6CAP C90 182 3.863 4.167 0.476 - 6CAP C91 183 3.789 4.225 0.352 - 6CAP C92 184 3.877 4.215 0.228 - 6CAP C93 185 3.770 4.375 0.368 - 6CAP O10 186 3.654 4.181 0.328 - 6CAP C94 187 3.633 4.056 0.292 - 6CAP O11 188 3.709 3.960 0.306 - 6CAP H80 189 3.879 4.060 0.469 - 6CAP H81 190 3.797 4.188 0.561 - 6CAP H82 191 3.960 4.216 0.494 - 6CAP H83 192 3.820 4.254 0.142 - 6CAP H84 193 3.898 4.109 0.212 - 6CAP H85 194 3.964 4.279 0.241 - 6CAP H86 195 3.860 4.431 0.392 - 6CAP H87 196 3.730 4.408 0.270 - 6CAP H88 197 3.691 4.389 0.443 - 4.32441 4.32441 4.32441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190800.0 - 197 - 1TET C1 1 3.723 2.999 0.600 - 1TET O1 2 3.607 2.989 0.562 - 1TET C2 3 3.829 2.928 0.522 - 1TET C3 4 3.795 2.825 0.434 - 1TET C4 5 3.890 2.759 0.362 - 1TET C5 6 4.030 2.787 0.384 - 1TET C6 7 4.135 2.722 0.305 - 1TET C7 8 4.210 2.796 0.208 - 1TET C8 9 4.311 2.736 0.141 - 1TET C9 10 4.348 2.606 0.164 - 1TET O2 11 4.450 2.552 0.094 - 1TET C10 12 4.469 2.409 0.098 - 1TET C11 13 4.275 2.538 0.262 - 1TET C12 14 4.170 2.593 0.332 - 1TET C13 15 4.172 2.930 0.159 - 1TET C14 16 4.262 3.035 0.137 - 1TET C15 17 4.215 3.161 0.089 - 1TET C16 18 4.075 3.192 0.078 - 1TET C17 19 3.990 3.081 0.089 - 1TET C18 20 4.038 2.953 0.132 - 1TET C19 21 3.846 3.090 0.057 - 1TET N1 22 3.825 3.186 -0.051 - 1TET C20 23 3.768 3.149 0.179 - 1TET C21 24 4.056 2.895 0.463 - 1TET C22 25 3.968 2.960 0.535 - 1TET H1 26 3.693 2.795 0.412 - 1TET H2 27 3.855 2.673 0.304 - 1TET H3 28 4.367 2.775 0.058 - 1TET H4 29 4.378 2.353 0.081 - 1TET H5 30 4.495 2.374 0.199 - 1TET H6 31 4.543 2.374 0.025 - 1TET H7 32 4.291 2.433 0.285 - 1TET H8 33 4.113 2.540 0.408 - 1TET H9 34 4.371 3.029 0.150 - 1TET H10 35 4.275 3.248 0.067 - 1TET H11 36 4.042 3.293 0.058 - 1TET H12 37 3.959 2.879 0.145 - 1TET H13 38 3.804 2.990 0.043 - 1TET H14 39 3.852 3.283 -0.036 - 1TET H15 40 3.801 3.251 0.204 - 1TET H16 41 3.794 3.097 0.271 - 1TET H17 42 3.659 3.147 0.163 - 1TET H18 43 4.158 2.930 0.471 - 1TET H19 44 3.998 3.047 0.592 - 2TET C23 45 3.741 3.164 -0.164 - 2TET O3 46 3.669 3.070 -0.164 - 2TET C24 47 3.725 3.265 -0.271 - 2TET C25 48 3.804 3.382 -0.275 - 2TET C26 49 3.778 3.479 -0.370 - 2TET C27 50 3.678 3.465 -0.468 - 2TET C28 51 3.653 3.566 -0.578 - 2TET C29 52 3.748 3.638 -0.653 - 2TET C30 53 3.712 3.731 -0.745 - 2TET C31 54 3.575 3.761 -0.765 - 2TET O4 55 3.545 3.854 -0.857 - 2TET C32 56 3.404 3.892 -0.880 - 2TET C33 57 3.478 3.694 -0.687 - 2TET C34 58 3.514 3.596 -0.594 - 2TET C35 59 3.894 3.597 -0.649 - 2TET C36 60 3.925 3.463 -0.657 - 2TET C37 61 4.058 3.423 -0.663 - 2TET C38 62 4.166 3.511 -0.658 - 2TET C39 63 4.137 3.649 -0.649 - 2TET C40 64 4.004 3.692 -0.646 - 2TET C41 65 4.247 3.752 -0.642 - 2TET N2 66 4.243 3.811 -0.507 - 2TET C42 67 4.237 3.854 -0.759 - 2TET C43 68 3.611 3.338 -0.474 - 2TET C44 69 3.633 3.243 -0.376 - 2TET H20 70 3.877 3.398 -0.197 - 2TET H21 71 3.831 3.574 -0.363 - 2TET H22 72 3.785 3.785 -0.805 - 2TET H23 73 3.339 3.810 -0.913 - 2TET H24 74 3.387 3.979 -0.943 - 2TET H25 75 3.361 3.921 -0.782 - 2TET H26 76 3.373 3.716 -0.689 - 2TET H27 77 3.441 3.549 -0.530 - 2TET H28 78 3.847 3.391 -0.666 - 2TET H29 79 4.080 3.316 -0.666 - 2TET H30 80 4.265 3.465 -0.653 - 2TET H31 81 3.988 3.798 -0.662 - 2TET H32 82 4.341 3.699 -0.654 - 2TET H33 83 4.162 3.793 -0.450 - 2TET H34 84 4.155 3.923 -0.733 - 2TET H35 85 4.209 3.794 -0.847 - 2TET H36 86 4.331 3.905 -0.773 - 2TET H37 87 3.544 3.321 -0.559 - 2TET H38 88 3.570 3.156 -0.382 - 3TET C45 89 4.354 3.863 -0.442 - 3TET O5 90 4.457 3.858 -0.511 - 3TET C46 91 4.356 3.919 -0.305 - 3TET C47 92 4.239 3.915 -0.220 - 3TET C48 93 4.245 3.968 -0.093 - 3TET C49 94 4.365 4.028 -0.046 - 3TET C50 95 4.369 4.075 0.093 - 3TET C51 96 4.336 3.994 0.202 - 3TET C52 97 4.347 4.052 0.332 - 3TET C53 98 4.395 4.176 0.361 - 3TET O6 99 4.405 4.230 0.487 - 3TET C54 100 4.409 4.143 0.597 - 3TET C55 101 4.426 4.257 0.251 - 3TET C56 102 4.415 4.208 0.123 - 3TET C57 103 4.304 3.852 0.185 - 3TET C58 104 4.394 3.771 0.122 - 3TET C59 105 4.370 3.641 0.093 - 3TET C60 106 4.245 3.581 0.134 - 3TET C61 107 4.154 3.659 0.213 - 3TET C62 108 4.187 3.794 0.233 - 3TET C63 109 4.026 3.597 0.257 - 3TET N3 110 3.919 3.649 0.169 - 3TET C64 111 3.992 3.630 0.402 - 3TET C65 112 4.477 4.037 -0.126 - 3TET C66 113 4.472 3.977 -0.253 - 3TET H39 114 4.144 3.871 -0.248 - 3TET H40 115 4.158 3.956 -0.029 - 3TET H41 116 4.316 3.983 0.410 - 3TET H42 117 4.498 4.080 0.581 - 3TET H43 118 4.322 4.076 0.593 - 3TET H44 119 4.422 4.195 0.693 - 3TET H45 120 4.461 4.358 0.267 - 3TET H46 121 4.451 4.270 0.041 - 3TET H47 122 4.485 3.816 0.085 - 3TET H48 123 4.433 3.570 0.039 - 3TET H49 124 4.222 3.478 0.108 - 3TET H50 125 4.121 3.868 0.276 - 3TET H51 126 4.029 3.487 0.247 - 3TET H52 127 3.894 3.747 0.184 - 3TET H53 128 3.960 3.734 0.409 - 3TET H54 129 4.069 3.601 0.474 - 3TET H55 130 3.913 3.561 0.437 - 3TET H56 131 4.565 4.085 -0.087 - 3TET H57 132 4.563 3.981 -0.313 - 4TET C67 133 3.852 3.584 0.066 - 4TET O7 134 3.868 3.462 0.046 - 4TET C68 135 3.746 3.656 -0.013 - 4TET C69 136 3.637 3.588 -0.071 - 4TET C70 137 3.538 3.658 -0.140 - 4TET C71 138 3.550 3.798 -0.153 - 4TET C72 139 3.434 3.866 -0.217 - 4TET C73 140 3.377 3.989 -0.180 - 4TET C74 141 3.273 4.045 -0.258 - 4TET C75 142 3.219 3.981 -0.368 - 4TET O8 143 3.109 4.029 -0.428 - 4TET C76 144 3.001 4.050 -0.336 - 4TET C77 145 3.274 3.859 -0.402 - 4TET C78 146 3.374 3.803 -0.329 - 4TET C79 147 3.420 4.071 -0.063 - 4TET C80 148 3.430 4.208 -0.077 - 4TET C81 149 3.471 4.288 0.031 - 4TET C82 150 3.504 4.235 0.157 - 4TET C83 151 3.493 4.096 0.178 - 4TET C84 152 3.442 4.014 0.070 - 4TET C85 153 3.529 4.040 0.315 - 4TET N4 154 3.652 3.955 0.294 - 4TET C86 155 3.407 3.973 0.378 - 4TET C87 156 3.660 3.869 -0.098 - 4TET C88 157 3.755 3.792 -0.030 - 4TET H58 158 3.628 3.480 -0.071 - 4TET H59 159 3.457 3.598 -0.179 - 4TET H60 160 3.221 4.134 -0.222 - 4TET H61 161 2.909 4.041 -0.395 - 4TET H62 162 2.992 4.153 -0.302 - 4TET H63 163 3.001 3.984 -0.249 - 4TET H64 164 3.220 3.806 -0.480 - 4TET H65 165 3.413 3.707 -0.358 - 4TET H66 166 3.417 4.267 -0.168 - 4TET H67 167 3.481 4.395 0.014 - 4TET H68 168 3.541 4.297 0.238 - 4TET H69 169 3.434 3.906 0.082 - 4TET H70 170 3.563 4.115 0.388 - 4TET H71 171 3.635 3.861 0.256 - 4TET H72 172 3.426 3.982 0.486 - 4TET H73 173 3.398 3.871 0.340 - 4TET H74 174 3.314 4.024 0.353 - 4TET H75 175 3.662 3.976 -0.115 - 4TET H76 176 3.843 3.848 0.000 - 5CAP C89 177 3.663 3.104 0.809 - 5CAP O9 178 3.764 3.064 0.712 - 5CAP H77 179 3.617 3.012 0.847 - 5CAP H78 180 3.588 3.165 0.758 - 5CAP H79 181 3.709 3.151 0.896 - 6CAP C90 182 3.874 4.352 0.236 - 6CAP C91 183 3.884 4.207 0.198 - 6CAP C92 184 4.024 4.170 0.240 - 6CAP C93 185 3.860 4.197 0.046 - 6CAP O10 186 3.793 4.138 0.283 - 6CAP C94 187 3.776 4.008 0.265 - 6CAP O11 188 3.865 3.927 0.237 - 6CAP H80 189 3.883 4.357 0.345 - 6CAP H81 190 3.773 4.387 0.209 - 6CAP H82 191 3.946 4.418 0.186 - 6CAP H83 192 4.062 4.073 0.209 - 6CAP H84 193 4.034 4.173 0.349 - 6CAP H85 194 4.099 4.241 0.201 - 6CAP H86 195 3.912 4.108 0.009 - 6CAP H87 196 3.751 4.189 0.029 - 6CAP H88 197 3.896 4.282 -0.013 - 4.31341 4.31341 4.31341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 191400.0 - 197 - 1TET C1 1 3.724 2.967 0.603 - 1TET O1 2 3.610 2.924 0.632 - 1TET C2 3 3.825 2.890 0.527 - 1TET C3 4 3.777 2.773 0.466 - 1TET C4 5 3.864 2.695 0.394 - 1TET C5 6 3.998 2.735 0.375 - 1TET C6 7 4.078 2.660 0.276 - 1TET C7 8 4.134 2.733 0.174 - 1TET C8 9 4.211 2.666 0.083 - 1TET C9 10 4.238 2.526 0.092 - 1TET O2 11 4.322 2.475 -0.004 - 1TET C10 12 4.314 2.334 -0.034 - 1TET C11 13 4.178 2.452 0.199 - 1TET C12 14 4.095 2.522 0.286 - 1TET C13 15 4.118 2.881 0.153 - 1TET C14 16 4.237 2.964 0.154 - 1TET C15 17 4.221 3.105 0.137 - 1TET C16 18 4.098 3.163 0.129 - 1TET C17 19 3.978 3.087 0.138 - 1TET C18 20 3.991 2.951 0.143 - 1TET C19 21 3.840 3.149 0.133 - 1TET N1 22 3.817 3.220 0.010 - 1TET C20 23 3.825 3.241 0.248 - 1TET C21 24 4.046 2.848 0.438 - 1TET C22 25 3.957 2.923 0.514 - 1TET H1 26 3.682 2.726 0.489 - 1TET H2 27 3.830 2.605 0.345 - 1TET H3 28 4.264 2.723 0.008 - 1TET H4 29 4.213 2.309 -0.066 - 1TET H5 30 4.337 2.276 0.056 - 1TET H6 31 4.384 2.303 -0.112 - 1TET H7 32 4.201 2.347 0.212 - 1TET H8 33 4.057 2.472 0.374 - 1TET H9 34 4.333 2.916 0.170 - 1TET H10 35 4.311 3.165 0.136 - 1TET H11 36 4.094 3.271 0.139 - 1TET H12 37 3.904 2.886 0.143 - 1TET H13 38 3.769 3.068 0.145 - 1TET H14 39 3.863 3.310 -0.002 - 1TET H15 40 3.829 3.189 0.345 - 1TET H16 41 3.729 3.295 0.244 - 1TET H17 42 3.902 3.317 0.250 - 1TET H18 43 4.144 2.887 0.418 - 1TET H19 44 3.994 3.014 0.560 - 2TET C23 45 3.761 3.171 -0.105 - 2TET O3 46 3.715 3.055 -0.104 - 2TET C24 47 3.740 3.246 -0.227 - 2TET C25 48 3.773 3.380 -0.230 - 2TET C26 49 3.743 3.459 -0.337 - 2TET C27 50 3.681 3.402 -0.450 - 2TET C28 51 3.645 3.482 -0.575 - 2TET C29 52 3.741 3.556 -0.659 - 2TET C30 53 3.683 3.636 -0.760 - 2TET C31 54 3.545 3.648 -0.782 - 2TET O4 55 3.477 3.721 -0.878 - 2TET C32 56 3.553 3.755 -0.995 - 2TET C33 57 3.458 3.571 -0.700 - 2TET C34 58 3.509 3.492 -0.597 - 2TET C35 59 3.880 3.540 -0.656 - 2TET C36 60 3.943 3.418 -0.632 - 2TET C37 61 4.084 3.413 -0.623 - 2TET C38 62 4.159 3.531 -0.634 - 2TET C39 63 4.094 3.654 -0.661 - 2TET C40 64 3.957 3.661 -0.678 - 2TET C41 65 4.184 3.776 -0.676 - 2TET N2 66 4.183 3.844 -0.547 - 2TET C42 67 4.135 3.870 -0.784 - 2TET C43 68 3.655 3.267 -0.457 - 2TET C44 69 3.686 3.192 -0.344 - 2TET H20 70 3.830 3.435 -0.156 - 2TET H21 71 3.770 3.565 -0.336 - 2TET H22 72 3.746 3.698 -0.823 - 2TET H23 73 3.498 3.840 -1.035 - 2TET H24 74 3.548 3.678 -1.072 - 2TET H25 75 3.651 3.795 -0.971 - 2TET H26 76 3.351 3.577 -0.710 - 2TET H27 77 3.438 3.441 -0.533 - 2TET H28 78 3.882 3.328 -0.624 - 2TET H29 79 4.125 3.314 -0.607 - 2TET H30 80 4.266 3.525 -0.627 - 2TET H31 81 3.916 3.758 -0.702 - 2TET H32 82 4.287 3.748 -0.699 - 2TET H33 83 4.110 3.814 -0.482 - 2TET H34 84 4.207 3.951 -0.804 - 2TET H35 85 4.046 3.917 -0.743 - 2TET H36 86 4.118 3.817 -0.878 - 2TET H37 87 3.611 3.215 -0.542 - 2TET H38 88 3.665 3.086 -0.357 - 3TET C45 89 4.282 3.938 -0.511 - 3TET O5 90 4.372 3.968 -0.587 - 3TET C46 91 4.296 3.984 -0.369 - 3TET C47 92 4.204 3.946 -0.270 - 3TET C48 93 4.221 3.984 -0.132 - 3TET C49 94 4.321 4.077 -0.097 - 3TET C50 95 4.343 4.121 0.045 - 3TET C51 96 4.337 4.033 0.159 - 3TET C52 97 4.326 4.090 0.281 - 3TET C53 98 4.326 4.225 0.314 - 3TET O6 99 4.324 4.280 0.442 - 3TET C54 100 4.246 4.398 0.457 - 3TET C55 101 4.341 4.308 0.203 - 3TET C56 102 4.337 4.257 0.074 - 3TET C57 103 4.325 3.884 0.153 - 3TET C58 104 4.416 3.809 0.071 - 3TET C59 105 4.422 3.671 0.080 - 3TET C60 106 4.314 3.606 0.143 - 3TET C61 107 4.213 3.675 0.212 - 3TET C62 108 4.227 3.815 0.223 - 3TET C63 109 4.099 3.600 0.277 - 3TET N3 110 3.974 3.658 0.225 - 3TET C64 111 4.095 3.614 0.427 - 3TET C65 112 4.415 4.128 -0.200 - 3TET C66 113 4.403 4.071 -0.331 - 3TET H39 114 4.115 3.885 -0.281 - 3TET H40 115 4.148 3.957 -0.057 - 3TET H41 116 4.323 4.031 0.372 - 3TET H42 117 4.310 4.486 0.463 - 3TET H43 118 4.184 4.394 0.548 - 3TET H44 119 4.173 4.412 0.377 - 3TET H45 120 4.339 4.416 0.218 - 3TET H46 121 4.334 4.324 -0.012 - 3TET H47 122 4.481 3.875 0.015 - 3TET H48 123 4.504 3.630 0.024 - 3TET H49 124 4.321 3.498 0.152 - 3TET H50 125 4.154 3.859 0.289 - 3TET H51 126 4.097 3.492 0.258 - 3TET H52 127 3.935 3.738 0.275 - 3TET H53 128 4.064 3.716 0.445 - 3TET H54 129 4.193 3.591 0.472 - 3TET H55 130 4.026 3.544 0.475 - 3TET H56 131 4.488 4.205 -0.175 - 3TET H57 132 4.480 4.109 -0.398 - 4TET C67 133 3.913 3.617 0.106 - 4TET O7 134 3.955 3.517 0.047 - 4TET C68 135 3.797 3.693 0.044 - 4TET C69 136 3.682 3.631 -0.009 - 4TET C70 137 3.590 3.698 -0.089 - 4TET C71 138 3.605 3.836 -0.120 - 4TET C72 139 3.507 3.900 -0.216 - 4TET C73 140 3.443 4.028 -0.189 - 4TET C74 141 3.356 4.087 -0.282 - 4TET C75 142 3.332 4.029 -0.405 - 4TET O8 143 3.242 4.081 -0.496 - 4TET C76 144 3.108 4.108 -0.448 - 4TET C77 145 3.394 3.911 -0.434 - 4TET C78 146 3.476 3.839 -0.340 - 4TET C79 147 3.465 4.099 -0.061 - 4TET C80 148 3.497 4.235 -0.063 - 4TET C81 149 3.522 4.302 0.055 - 4TET C82 150 3.513 4.233 0.176 - 4TET C83 151 3.489 4.091 0.180 - 4TET C84 152 3.459 4.026 0.063 - 4TET C85 153 3.498 4.017 0.321 - 4TET N4 154 3.607 3.925 0.329 - 4TET C86 155 3.373 3.939 0.349 - 4TET C87 156 3.720 3.901 -0.064 - 4TET C88 157 3.809 3.828 0.016 - 4TET H58 158 3.669 3.525 0.013 - 4TET H59 159 3.510 3.636 -0.128 - 4TET H60 160 3.309 4.182 -0.260 - 4TET H61 161 3.040 4.118 -0.532 - 4TET H62 162 3.112 4.206 -0.398 - 4TET H63 163 3.066 4.031 -0.382 - 4TET H64 164 3.383 3.877 -0.537 - 4TET H65 165 3.528 3.752 -0.379 - 4TET H66 166 3.508 4.288 -0.157 - 4TET H67 167 3.560 4.403 0.054 - 4TET H68 168 3.554 4.275 0.268 - 4TET H69 169 3.431 3.922 0.066 - 4TET H70 170 3.508 4.092 0.401 - 4TET H71 171 3.601 3.842 0.270 - 4TET H72 172 3.374 3.899 0.451 - 4TET H73 173 3.361 3.862 0.272 - 4TET H74 174 3.288 4.007 0.338 - 4TET H75 175 3.733 4.007 -0.083 - 4TET H76 176 3.896 3.879 0.055 - 5CAP C89 177 3.684 3.181 0.706 - 5CAP O9 178 3.773 3.092 0.643 - 5CAP H77 179 3.583 3.170 0.667 - 5CAP H78 180 3.722 3.282 0.687 - 5CAP H79 181 3.677 3.168 0.815 - 6CAP C90 182 3.866 4.311 0.384 - 6CAP C91 183 3.889 4.159 0.369 - 6CAP C92 184 3.970 4.114 0.492 - 6CAP C93 185 3.972 4.134 0.243 - 6CAP O10 186 3.759 4.105 0.363 - 6CAP C94 187 3.735 3.971 0.346 - 6CAP O11 188 3.824 3.890 0.327 - 6CAP H80 189 3.952 4.378 0.394 - 6CAP H81 190 3.819 4.323 0.483 - 6CAP H82 191 3.794 4.351 0.312 - 6CAP H83 192 4.062 4.173 0.492 - 6CAP H84 193 4.007 4.012 0.487 - 6CAP H85 194 3.909 4.140 0.580 - 6CAP H86 195 4.013 4.033 0.234 - 6CAP H87 196 3.920 4.156 0.150 - 6CAP H88 197 4.055 4.206 0.234 - 4.31698 4.31698 4.31698 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 191600.0 - 197 - 1TET C1 1 4.135 2.895 0.849 - 1TET O1 2 4.028 2.948 0.889 - 1TET C2 3 4.145 2.866 0.706 - 1TET C3 4 4.269 2.849 0.648 - 1TET C4 5 4.281 2.830 0.505 - 1TET C5 6 4.164 2.815 0.431 - 1TET C6 7 4.172 2.778 0.288 - 1TET C7 8 4.109 2.842 0.176 - 1TET C8 9 4.133 2.794 0.048 - 1TET C9 10 4.209 2.679 0.021 - 1TET O2 11 4.224 2.648 -0.114 - 1TET C10 12 4.350 2.593 -0.158 - 1TET C11 13 4.265 2.610 0.128 - 1TET C12 14 4.247 2.657 0.253 - 1TET C13 15 4.024 2.962 0.182 - 1TET C14 16 4.063 3.068 0.267 - 1TET C15 17 3.989 3.184 0.272 - 1TET C16 18 3.870 3.197 0.206 - 1TET C17 19 3.821 3.088 0.124 - 1TET C18 20 3.904 2.977 0.108 - 1TET C19 21 3.682 3.091 0.056 - 1TET N1 22 3.704 3.181 -0.055 - 1TET C20 23 3.577 3.149 0.145 - 1TET C21 24 4.040 2.827 0.486 - 1TET C22 25 4.029 2.857 0.623 - 1TET H1 26 4.363 2.868 0.697 - 1TET H2 27 4.379 2.822 0.459 - 1TET H3 28 4.082 2.845 -0.032 - 1TET H4 29 4.369 2.502 -0.101 - 1TET H5 30 4.430 2.665 -0.134 - 1TET H6 31 4.351 2.580 -0.267 - 1TET H7 32 4.325 2.520 0.117 - 1TET H8 33 4.295 2.604 0.336 - 1TET H9 34 4.155 3.062 0.324 - 1TET H10 35 4.031 3.271 0.322 - 1TET H11 36 3.812 3.288 0.209 - 1TET H12 37 3.874 2.896 0.042 - 1TET H13 38 3.651 2.992 0.021 - 1TET H14 39 3.755 3.267 -0.035 - 1TET H15 40 3.477 3.142 0.100 - 1TET H16 41 3.590 3.258 0.156 - 1TET H17 42 3.569 3.105 0.246 - 1TET H18 43 3.953 2.809 0.424 - 1TET H19 44 3.931 2.865 0.667 - 2TET C23 45 3.632 3.179 -0.173 - 2TET O3 46 3.551 3.087 -0.186 - 2TET C24 47 3.639 3.274 -0.280 - 2TET C25 48 3.707 3.398 -0.271 - 2TET C26 49 3.708 3.489 -0.377 - 2TET C27 50 3.633 3.467 -0.494 - 2TET C28 51 3.625 3.573 -0.601 - 2TET C29 52 3.734 3.616 -0.675 - 2TET C30 53 3.703 3.709 -0.773 - 2TET C31 54 3.574 3.762 -0.794 - 2TET O4 55 3.532 3.861 -0.883 - 2TET C32 56 3.626 3.909 -0.974 - 2TET C33 57 3.472 3.718 -0.712 - 2TET C34 58 3.496 3.621 -0.617 - 2TET C35 59 3.864 3.543 -0.668 - 2TET C36 60 3.877 3.406 -0.659 - 2TET C37 61 4.000 3.346 -0.657 - 2TET C38 62 4.116 3.422 -0.667 - 2TET C39 63 4.107 3.563 -0.670 - 2TET C40 64 3.981 3.619 -0.671 - 2TET C41 65 4.238 3.644 -0.673 - 2TET N2 66 4.252 3.716 -0.545 - 2TET C42 67 4.222 3.746 -0.786 - 2TET C43 68 3.564 3.341 -0.508 - 2TET C44 69 3.568 3.253 -0.406 - 2TET H20 70 3.759 3.423 -0.178 - 2TET H21 71 3.759 3.584 -0.367 - 2TET H22 72 3.779 3.741 -0.844 - 2TET H23 73 3.696 3.838 -1.020 - 2TET H24 74 3.666 3.997 -0.923 - 2TET H25 75 3.563 3.945 -1.057 - 2TET H26 76 3.371 3.753 -0.734 - 2TET H27 77 3.411 3.589 -0.559 - 2TET H28 78 3.787 3.344 -0.656 - 2TET H29 79 4.015 3.239 -0.642 - 2TET H30 80 4.214 3.375 -0.666 - 2TET H31 81 3.975 3.728 -0.670 - 2TET H32 82 4.324 3.577 -0.684 - 2TET H33 83 4.167 3.763 -0.515 - 2TET H34 84 4.206 3.700 -0.884 - 2TET H35 85 4.313 3.806 -0.799 - 2TET H36 86 4.142 3.820 -0.775 - 2TET H37 87 3.508 3.321 -0.599 - 2TET H38 88 3.512 3.161 -0.421 - 3TET C45 89 4.366 3.750 -0.478 - 3TET O5 90 4.476 3.726 -0.528 - 3TET C46 91 4.359 3.832 -0.350 - 3TET C47 92 4.464 3.905 -0.294 - 3TET C48 93 4.444 3.981 -0.182 - 3TET C49 94 4.326 3.982 -0.106 - 3TET C50 95 4.318 4.053 0.024 - 3TET C51 96 4.261 3.993 0.140 - 3TET C52 97 4.240 4.066 0.259 - 3TET C53 98 4.280 4.198 0.266 - 3TET O6 99 4.276 4.278 0.375 - 3TET C54 100 4.299 4.224 0.510 - 3TET C55 101 4.336 4.257 0.155 - 3TET C56 102 4.360 4.190 0.035 - 3TET C57 103 4.233 3.851 0.145 - 3TET C58 104 4.337 3.761 0.121 - 3TET C59 105 4.330 3.623 0.135 - 3TET C60 106 4.210 3.571 0.172 - 3TET C61 107 4.096 3.650 0.201 - 3TET C62 108 4.111 3.790 0.191 - 3TET C63 109 3.958 3.589 0.244 - 3TET N3 110 3.850 3.659 0.180 - 3TET C64 111 3.957 3.605 0.398 - 3TET C65 112 4.221 3.899 -0.156 - 3TET C66 113 4.241 3.832 -0.276 - 3TET H39 114 4.561 3.899 -0.341 - 3TET H40 115 4.531 4.044 -0.161 - 3TET H41 116 4.190 4.012 0.339 - 3TET H42 117 4.295 4.304 0.585 - 3TET H43 118 4.399 4.179 0.517 - 3TET H44 119 4.224 4.149 0.537 - 3TET H45 120 4.369 4.360 0.170 - 3TET H46 121 4.406 4.240 -0.050 - 3TET H47 122 4.429 3.812 0.096 - 3TET H48 123 4.419 3.564 0.125 - 3TET H49 124 4.198 3.463 0.174 - 3TET H50 125 4.032 3.863 0.213 - 3TET H51 126 3.957 3.482 0.223 - 3TET H52 127 3.829 3.756 0.205 - 3TET H53 128 4.041 3.552 0.444 - 3TET H54 129 3.867 3.561 0.442 - 3TET H55 130 3.967 3.705 0.439 - 3TET H56 131 4.127 3.892 -0.102 - 3TET H57 132 4.156 3.778 -0.318 - 4TET C67 133 3.773 3.608 0.079 - 4TET O7 134 3.771 3.486 0.059 - 4TET C68 135 3.687 3.692 0.002 - 4TET C69 136 3.577 3.648 -0.065 - 4TET C70 137 3.515 3.736 -0.157 - 4TET C71 138 3.552 3.863 -0.174 - 4TET C72 139 3.477 3.948 -0.267 - 4TET C73 140 3.463 4.088 -0.257 - 4TET C74 141 3.407 4.165 -0.367 - 4TET C75 142 3.377 4.107 -0.494 - 4TET O8 143 3.330 4.186 -0.596 - 4TET C76 144 3.278 4.116 -0.715 - 4TET C77 145 3.391 3.967 -0.501 - 4TET C78 146 3.444 3.893 -0.392 - 4TET C79 147 3.485 4.161 -0.131 - 4TET C80 148 3.539 4.292 -0.126 - 4TET C81 149 3.570 4.357 -0.005 - 4TET C82 150 3.544 4.294 0.112 - 4TET C83 151 3.486 4.166 0.119 - 4TET C84 152 3.451 4.102 -0.003 - 4TET C85 153 3.485 4.104 0.252 - 4TET N4 154 3.602 4.014 0.246 - 4TET C86 155 3.352 4.020 0.271 - 4TET C87 156 3.661 3.908 -0.103 - 4TET C88 157 3.725 3.825 -0.015 - 4TET H58 158 3.547 3.545 -0.050 - 4TET H59 159 3.433 3.695 -0.215 - 4TET H60 160 3.391 4.273 -0.359 - 4TET H61 161 3.200 4.050 -0.678 - 4TET H62 162 3.359 4.060 -0.763 - 4TET H63 163 3.241 4.198 -0.777 - 4TET H64 164 3.356 3.905 -0.583 - 4TET H65 165 3.463 3.786 -0.407 - 4TET H66 166 3.556 4.339 -0.222 - 4TET H67 167 3.615 4.455 -0.006 - 4TET H68 168 3.569 4.339 0.208 - 4TET H69 169 3.414 4.000 0.002 - 4TET H70 170 3.499 4.173 0.335 - 4TET H71 171 3.630 3.984 0.153 - 4TET H72 172 3.348 3.952 0.356 - 4TET H73 173 3.317 3.968 0.181 - 4TET H74 174 3.276 4.095 0.296 - 4TET H75 175 3.695 4.010 -0.116 - 4TET H76 176 3.812 3.867 0.034 - 5CAP C89 177 4.234 2.904 1.063 - 5CAP O9 178 4.244 2.868 0.925 - 5CAP H77 179 4.165 2.835 1.111 - 5CAP H78 180 4.197 3.006 1.076 - 5CAP H79 181 4.328 2.902 1.120 - 6CAP C90 182 3.904 3.994 0.559 - 6CAP C91 183 3.818 4.111 0.515 - 6CAP C92 184 3.905 4.200 0.435 - 6CAP C93 185 3.763 4.182 0.639 - 6CAP O10 186 3.698 4.073 0.448 - 6CAP C94 187 3.706 4.010 0.330 - 6CAP O11 188 3.793 3.937 0.288 - 6CAP H80 189 3.840 3.918 0.604 - 6CAP H81 190 3.966 4.032 0.641 - 6CAP H82 191 3.971 3.958 0.481 - 6CAP H83 192 3.844 4.287 0.405 - 6CAP H84 193 3.951 4.152 0.347 - 6CAP H85 194 3.983 4.233 0.504 - 6CAP H86 195 3.850 4.217 0.696 - 6CAP H87 196 3.706 4.271 0.612 - 6CAP H88 197 3.709 4.107 0.697 - 4.34305 4.34305 4.34305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192200.0 - 197 - 1TET C1 1 4.495 2.888 0.553 - 1TET O1 2 4.460 2.981 0.625 - 1TET C2 3 4.401 2.835 0.459 - 1TET C3 4 4.444 2.765 0.337 - 1TET C4 5 4.350 2.714 0.251 - 1TET C5 6 4.212 2.723 0.273 - 1TET C6 7 4.117 2.678 0.174 - 1TET C7 8 4.008 2.759 0.122 - 1TET C8 9 3.931 2.704 0.027 - 1TET C9 10 3.940 2.569 -0.022 - 1TET O2 11 3.838 2.530 -0.107 - 1TET C10 12 3.838 2.396 -0.163 - 1TET C11 13 4.047 2.491 0.026 - 1TET C12 14 4.134 2.547 0.122 - 1TET C13 15 3.986 2.904 0.147 - 1TET C14 16 4.101 2.982 0.167 - 1TET C15 17 4.089 3.119 0.187 - 1TET C16 18 3.958 3.171 0.198 - 1TET C17 19 3.841 3.095 0.181 - 1TET C18 20 3.857 2.962 0.150 - 1TET C19 21 3.698 3.153 0.186 - 1TET N1 22 3.681 3.229 0.064 - 1TET C20 23 3.666 3.242 0.301 - 1TET C21 24 4.171 2.790 0.390 - 1TET C22 25 4.259 2.841 0.481 - 1TET H1 26 4.548 2.757 0.309 - 1TET H2 27 4.385 2.673 0.156 - 1TET H3 28 3.853 2.766 -0.017 - 1TET H4 29 3.829 2.320 -0.085 - 1TET H5 30 3.928 2.380 -0.223 - 1TET H6 31 3.754 2.380 -0.231 - 1TET H7 32 4.068 2.390 -0.008 - 1TET H8 33 4.216 2.483 0.152 - 1TET H9 34 4.197 2.932 0.156 - 1TET H10 35 4.171 3.187 0.210 - 1TET H11 36 3.958 3.276 0.221 - 1TET H12 37 3.771 2.899 0.131 - 1TET H13 38 3.628 3.069 0.191 - 1TET H14 39 3.716 3.324 0.071 - 1TET H15 40 3.676 3.193 0.399 - 1TET H16 41 3.566 3.286 0.294 - 1TET H17 42 3.734 3.328 0.299 - 1TET H18 43 4.064 2.800 0.403 - 1TET H19 44 4.224 2.904 0.562 - 2TET C23 45 3.626 3.183 -0.057 - 2TET O3 46 3.580 3.069 -0.054 - 2TET C24 47 3.615 3.262 -0.183 - 2TET C25 48 3.686 3.386 -0.188 - 2TET C26 49 3.688 3.461 -0.307 - 2TET C27 50 3.630 3.410 -0.421 - 2TET C28 51 3.630 3.494 -0.540 - 2TET C29 52 3.747 3.546 -0.602 - 2TET C30 53 3.725 3.618 -0.725 - 2TET C31 54 3.599 3.638 -0.780 - 2TET O4 55 3.593 3.716 -0.891 - 2TET C32 56 3.508 3.662 -0.998 - 2TET C33 57 3.485 3.588 -0.719 - 2TET C34 58 3.506 3.513 -0.603 - 2TET C35 59 3.886 3.523 -0.556 - 2TET C36 60 3.927 3.397 -0.514 - 2TET C37 61 4.057 3.371 -0.475 - 2TET C38 62 4.153 3.471 -0.484 - 2TET C39 63 4.119 3.600 -0.523 - 2TET C40 64 3.981 3.630 -0.549 - 2TET C41 65 4.222 3.707 -0.531 - 2TET N2 66 4.221 3.779 -0.406 - 2TET C42 67 4.206 3.810 -0.645 - 2TET C43 68 3.566 3.288 -0.421 - 2TET C44 69 3.553 3.220 -0.301 - 2TET H20 70 3.734 3.426 -0.101 - 2TET H21 71 3.732 3.561 -0.305 - 2TET H22 72 3.814 3.661 -0.772 - 2TET H23 73 3.535 3.706 -1.094 - 2TET H24 74 3.403 3.684 -0.973 - 2TET H25 75 3.517 3.555 -1.019 - 2TET H26 76 3.386 3.593 -0.763 - 2TET H27 77 3.412 3.479 -0.560 - 2TET H28 78 3.857 3.314 -0.519 - 2TET H29 79 4.085 3.272 -0.440 - 2TET H30 80 4.256 3.444 -0.462 - 2TET H31 81 3.950 3.731 -0.573 - 2TET H32 82 4.315 3.657 -0.560 - 2TET H33 83 4.137 3.766 -0.349 - 2TET H34 84 4.284 3.885 -0.638 - 2TET H35 85 4.112 3.866 -0.635 - 2TET H36 86 4.208 3.762 -0.744 - 2TET H37 87 3.518 3.249 -0.510 - 2TET H38 88 3.500 3.126 -0.315 - 3TET C45 89 4.329 3.854 -0.355 - 3TET O5 90 4.428 3.874 -0.423 - 3TET C46 91 4.321 3.915 -0.219 - 3TET C47 92 4.430 3.986 -0.158 - 3TET C48 93 4.419 4.043 -0.030 - 3TET C49 94 4.301 4.033 0.044 - 3TET C50 95 4.294 4.092 0.174 - 3TET C51 96 4.251 4.017 0.286 - 3TET C52 97 4.245 4.082 0.415 - 3TET C53 98 4.268 4.219 0.426 - 3TET O6 99 4.256 4.275 0.550 - 3TET C54 100 4.320 4.407 0.571 - 3TET C55 101 4.304 4.292 0.309 - 3TET C56 102 4.319 4.226 0.186 - 3TET C57 103 4.213 3.874 0.278 - 3TET C58 104 4.311 3.779 0.239 - 3TET C59 105 4.279 3.646 0.240 - 3TET C60 106 4.153 3.602 0.286 - 3TET C61 107 4.053 3.698 0.325 - 3TET C62 108 4.083 3.829 0.314 - 3TET C63 109 3.910 3.654 0.359 - 3TET N3 110 3.823 3.695 0.252 - 3TET C64 111 3.868 3.718 0.494 - 3TET C65 112 4.189 3.969 -0.018 - 3TET C66 113 4.195 3.911 -0.145 - 3TET H39 114 4.520 3.994 -0.217 - 3TET H40 115 4.503 4.093 0.017 - 3TET H41 116 4.212 4.023 0.501 - 3TET H42 117 4.311 4.433 0.676 - 3TET H43 118 4.268 4.480 0.509 - 3TET H44 119 4.424 4.385 0.544 - 3TET H45 120 4.321 4.398 0.320 - 3TET H46 121 4.351 4.278 0.097 - 3TET H47 122 4.409 3.805 0.200 - 3TET H48 123 4.349 3.569 0.208 - 3TET H49 124 4.124 3.498 0.280 - 3TET H50 125 4.014 3.909 0.339 - 3TET H51 126 3.907 3.547 0.379 - 3TET H52 127 3.781 3.788 0.260 - 3TET H53 128 3.951 3.699 0.562 - 3TET H54 129 3.776 3.669 0.527 - 3TET H55 130 3.854 3.826 0.482 - 3TET H56 131 4.093 3.964 0.032 - 3TET H57 132 4.108 3.859 -0.186 - 4TET C67 133 3.776 3.621 0.147 - 4TET O7 134 3.818 3.508 0.125 - 4TET C68 135 3.694 3.694 0.045 - 4TET C69 136 3.594 3.640 -0.038 - 4TET C70 137 3.536 3.721 -0.139 - 4TET C71 138 3.569 3.853 -0.166 - 4TET C72 139 3.511 3.920 -0.277 - 4TET C73 140 3.469 4.057 -0.288 - 4TET C74 141 3.432 4.105 -0.412 - 4TET C75 142 3.438 4.029 -0.528 - 4TET O8 143 3.396 4.090 -0.635 - 4TET C76 144 3.433 4.034 -0.766 - 4TET C77 145 3.474 3.895 -0.524 - 4TET C78 146 3.510 3.842 -0.401 - 4TET C79 147 3.480 4.155 -0.177 - 4TET C80 148 3.535 4.282 -0.197 - 4TET C81 149 3.562 4.377 -0.091 - 4TET C82 150 3.524 4.341 0.040 - 4TET C83 151 3.454 4.216 0.060 - 4TET C84 152 3.440 4.124 -0.052 - 4TET C85 153 3.414 4.174 0.205 - 4TET N4 154 3.491 4.057 0.249 - 4TET C86 155 3.267 4.153 0.208 - 4TET C87 156 3.660 3.905 -0.079 - 4TET C88 157 3.728 3.828 0.024 - 4TET H58 158 3.569 3.536 -0.018 - 4TET H59 159 3.469 3.667 -0.205 - 4TET H60 160 3.400 4.206 -0.435 - 4TET H61 161 3.351 3.972 -0.803 - 4TET H62 162 3.526 3.979 -0.760 - 4TET H63 163 3.437 4.116 -0.839 - 4TET H64 164 3.467 3.829 -0.609 - 4TET H65 165 3.545 3.738 -0.405 - 4TET H66 166 3.575 4.301 -0.296 - 4TET H67 167 3.620 4.468 -0.106 - 4TET H68 168 3.552 4.403 0.124 - 4TET H69 169 3.406 4.022 -0.034 - 4TET H70 170 3.443 4.260 0.266 - 4TET H71 171 3.454 3.965 0.225 - 4TET H72 172 3.237 4.059 0.160 - 4TET H73 173 3.221 4.236 0.153 - 4TET H74 174 3.227 4.152 0.310 - 4TET H75 175 3.693 4.007 -0.093 - 4TET H76 176 3.804 3.883 0.078 - 5CAP C89 177 4.705 2.864 0.664 - 5CAP O9 178 4.622 2.837 0.548 - 5CAP H77 179 4.727 2.970 0.670 - 5CAP H78 180 4.792 2.798 0.667 - 5CAP H79 181 4.661 2.824 0.757 - 6CAP C90 182 3.880 4.175 0.429 - 6CAP C91 183 3.827 4.210 0.291 - 6CAP C92 184 3.906 4.136 0.185 - 6CAP C93 185 3.834 4.356 0.269 - 6CAP O10 186 3.688 4.183 0.287 - 6CAP C94 187 3.626 4.060 0.285 - 6CAP O11 188 3.681 3.950 0.305 - 6CAP H80 189 3.980 4.217 0.441 - 6CAP H81 190 3.869 4.068 0.448 - 6CAP H82 191 3.811 4.219 0.501 - 6CAP H83 192 3.860 4.157 0.088 - 6CAP H84 193 3.905 4.028 0.201 - 6CAP H85 194 4.009 4.175 0.183 - 6CAP H86 195 3.808 4.375 0.163 - 6CAP H87 196 3.769 4.419 0.329 - 6CAP H88 197 3.936 4.391 0.287 - 4.32331 4.32331 4.32331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192400.0 - 197 - 1TET C1 1 4.418 3.071 0.662 - 1TET O1 2 4.540 3.090 0.661 - 1TET C2 3 4.364 2.981 0.558 - 1TET C3 4 4.439 2.879 0.502 - 1TET C4 5 4.383 2.789 0.410 - 1TET C5 6 4.246 2.803 0.370 - 1TET C6 7 4.172 2.706 0.283 - 1TET C7 8 4.070 2.746 0.190 - 1TET C8 9 4.002 2.651 0.116 - 1TET C9 10 4.031 2.515 0.137 - 1TET O2 11 3.960 2.424 0.063 - 1TET C10 12 3.953 2.288 0.118 - 1TET C11 13 4.135 2.475 0.224 - 1TET C12 14 4.201 2.567 0.297 - 1TET C13 15 4.047 2.889 0.140 - 1TET C14 16 4.151 2.974 0.107 - 1TET C15 17 4.125 3.105 0.068 - 1TET C16 18 3.994 3.156 0.057 - 1TET C17 19 3.885 3.067 0.077 - 1TET C18 20 3.918 2.938 0.118 - 1TET C19 21 3.737 3.102 0.055 - 1TET N1 22 3.726 3.194 -0.064 - 1TET C20 23 3.680 3.166 0.181 - 1TET C21 24 4.172 2.906 0.424 - 1TET C22 25 4.230 2.991 0.523 - 1TET H1 26 4.542 2.866 0.533 - 1TET H2 27 4.446 2.709 0.370 - 1TET H3 28 3.935 2.678 0.034 - 1TET H4 29 3.939 2.284 0.225 - 1TET H5 30 4.045 2.231 0.099 - 1TET H6 31 3.871 2.238 0.065 - 1TET H7 32 4.167 2.374 0.245 - 1TET H8 33 4.272 2.528 0.369 - 1TET H9 34 4.255 2.943 0.095 - 1TET H10 35 4.212 3.168 0.055 - 1TET H11 36 3.975 3.258 0.025 - 1TET H12 37 3.827 2.882 0.137 - 1TET H13 38 3.681 3.011 0.032 - 1TET H14 39 3.760 3.289 -0.047 - 1TET H15 40 3.753 3.231 0.229 - 1TET H16 41 3.643 3.089 0.248 - 1TET H17 42 3.595 3.230 0.153 - 1TET H18 43 4.066 2.916 0.400 - 1TET H19 44 4.165 3.054 0.582 - 2TET C23 45 3.677 3.171 -0.188 - 2TET O3 46 3.641 3.059 -0.219 - 2TET C24 47 3.668 3.268 -0.301 - 2TET C25 48 3.631 3.232 -0.432 - 2TET C26 49 3.620 3.327 -0.535 - 2TET C27 50 3.643 3.461 -0.508 - 2TET C28 51 3.637 3.565 -0.615 - 2TET C29 52 3.749 3.618 -0.678 - 2TET C30 53 3.735 3.707 -0.789 - 2TET C31 54 3.608 3.754 -0.821 - 2TET O4 55 3.592 3.856 -0.915 - 2TET C32 56 3.667 3.846 -1.039 - 2TET C33 57 3.497 3.699 -0.761 - 2TET C34 58 3.513 3.601 -0.663 - 2TET C35 59 3.890 3.589 -0.634 - 2TET C36 60 3.931 3.462 -0.596 - 2TET C37 61 4.066 3.436 -0.561 - 2TET C38 62 4.159 3.543 -0.562 - 2TET C39 63 4.119 3.669 -0.597 - 2TET C40 64 3.986 3.692 -0.636 - 2TET C41 65 4.223 3.786 -0.600 - 2TET N2 66 4.220 3.835 -0.463 - 2TET C42 67 4.189 3.902 -0.688 - 2TET C43 68 3.668 3.499 -0.380 - 2TET C44 69 3.689 3.405 -0.281 - 2TET H20 70 3.619 3.125 -0.447 - 2TET H21 71 3.588 3.298 -0.635 - 2TET H22 72 3.823 3.749 -0.836 - 2TET H23 73 3.680 3.743 -1.071 - 2TET H24 74 3.766 3.890 -1.021 - 2TET H25 75 3.615 3.911 -1.110 - 2TET H26 76 3.398 3.725 -0.796 - 2TET H27 77 3.428 3.551 -0.617 - 2TET H28 78 3.863 3.378 -0.600 - 2TET H29 79 4.101 3.339 -0.529 - 2TET H30 80 4.254 3.523 -0.513 - 2TET H31 81 3.957 3.795 -0.656 - 2TET H32 82 4.324 3.750 -0.620 - 2TET H33 83 4.155 3.787 -0.400 - 2TET H34 84 4.273 3.972 -0.691 - 2TET H35 85 4.097 3.956 -0.662 - 2TET H36 86 4.181 3.860 -0.788 - 2TET H37 87 3.676 3.605 -0.362 - 2TET H38 88 3.726 3.431 -0.182 - 3TET C45 89 4.316 3.923 -0.408 - 3TET O5 90 4.411 3.947 -0.479 - 3TET C46 91 4.315 3.960 -0.266 - 3TET C47 92 4.426 4.022 -0.199 - 3TET C48 93 4.426 4.045 -0.055 - 3TET C49 94 4.312 4.024 0.013 - 3TET C50 95 4.298 4.049 0.155 - 3TET C51 96 4.267 3.947 0.255 - 3TET C52 97 4.261 3.980 0.392 - 3TET C53 98 4.276 4.109 0.435 - 3TET O6 99 4.260 4.127 0.568 - 3TET C54 100 4.336 4.235 0.625 - 3TET C55 101 4.307 4.214 0.336 - 3TET C56 102 4.321 4.180 0.199 - 3TET C57 103 4.237 3.808 0.221 - 3TET C58 104 4.332 3.722 0.164 - 3TET C59 105 4.304 3.588 0.152 - 3TET C60 106 4.175 3.539 0.179 - 3TET C61 107 4.077 3.623 0.226 - 3TET C62 108 4.111 3.756 0.253 - 3TET C63 109 3.937 3.570 0.259 - 3TET N3 110 3.830 3.632 0.188 - 3TET C64 111 3.907 3.583 0.412 - 3TET C65 112 4.200 3.965 -0.051 - 3TET C66 113 4.200 3.934 -0.187 - 3TET H39 114 4.517 4.043 -0.253 - 3TET H40 115 4.511 4.072 0.007 - 3TET H41 116 4.224 3.912 0.467 - 3TET H42 117 4.276 4.326 0.628 - 3TET H43 118 4.425 4.263 0.568 - 3TET H44 119 4.370 4.207 0.726 - 3TET H45 120 4.312 4.314 0.377 - 3TET H46 121 4.346 4.254 0.124 - 3TET H47 122 4.429 3.764 0.136 - 3TET H48 123 4.375 3.515 0.112 - 3TET H49 124 4.155 3.433 0.180 - 3TET H50 125 4.034 3.819 0.297 - 3TET H51 126 3.940 3.464 0.232 - 3TET H52 127 3.795 3.723 0.218 - 3TET H53 128 3.980 3.523 0.468 - 3TET H54 129 3.808 3.543 0.438 - 3TET H55 130 3.910 3.686 0.448 - 3TET H56 131 4.107 3.943 0.001 - 3TET H57 132 4.109 3.897 -0.232 - 4TET C67 133 3.774 3.581 0.070 - 4TET O7 134 3.811 3.472 0.031 - 4TET C68 135 3.682 3.663 -0.006 - 4TET C69 136 3.557 3.621 -0.050 - 4TET C70 137 3.474 3.693 -0.133 - 4TET C71 138 3.513 3.823 -0.173 - 4TET C72 139 3.429 3.904 -0.270 - 4TET C73 140 3.400 4.043 -0.255 - 4TET C74 141 3.320 4.103 -0.351 - 4TET C75 142 3.268 4.039 -0.462 - 4TET O8 143 3.195 4.116 -0.545 - 4TET C76 144 3.160 4.064 -0.672 - 4TET C77 145 3.298 3.907 -0.477 - 4TET C78 146 3.376 3.841 -0.382 - 4TET C79 147 3.453 4.125 -0.153 - 4TET C80 148 3.544 4.224 -0.181 - 4TET C81 149 3.595 4.302 -0.079 - 4TET C82 150 3.565 4.275 0.056 - 4TET C83 151 3.478 4.174 0.086 - 4TET C84 152 3.417 4.107 -0.017 - 4TET C85 153 3.443 4.140 0.234 - 4TET N4 154 3.508 4.017 0.263 - 4TET C86 155 3.296 4.117 0.253 - 4TET C87 156 3.638 3.864 -0.123 - 4TET C88 157 3.719 3.789 -0.045 - 4TET H58 158 3.522 3.523 -0.022 - 4TET H59 159 3.382 3.648 -0.169 - 4TET H60 160 3.291 4.208 -0.354 - 4TET H61 161 3.086 4.135 -0.707 - 4TET H62 162 3.108 3.968 -0.663 - 4TET H63 163 3.244 4.066 -0.743 - 4TET H64 164 3.257 3.845 -0.556 - 4TET H65 165 3.394 3.735 -0.393 - 4TET H66 166 3.587 4.240 -0.280 - 4TET H67 167 3.674 4.376 -0.087 - 4TET H68 168 3.605 4.343 0.130 - 4TET H69 169 3.342 4.028 -0.005 - 4TET H70 170 3.471 4.224 0.299 - 4TET H71 171 3.472 3.930 0.227 - 4TET H72 172 3.258 4.036 0.189 - 4TET H73 173 3.246 4.210 0.222 - 4TET H74 174 3.271 4.093 0.357 - 4TET H75 175 3.669 3.965 -0.153 - 4TET H76 176 3.809 3.838 -0.008 - 5CAP C89 177 4.387 3.177 0.879 - 5CAP O9 178 4.332 3.139 0.751 - 5CAP H77 179 4.473 3.242 0.865 - 5CAP H78 180 4.420 3.086 0.931 - 5CAP H79 181 4.311 3.217 0.947 - 6CAP C90 182 3.858 4.279 0.352 - 6CAP C91 183 3.847 4.134 0.358 - 6CAP C92 184 3.913 4.078 0.484 - 6CAP C93 185 3.920 4.079 0.226 - 6CAP O10 186 3.707 4.124 0.342 - 6CAP C94 187 3.641 4.006 0.312 - 6CAP O11 188 3.684 3.890 0.308 - 6CAP H80 189 3.960 4.316 0.354 - 6CAP H81 190 3.796 4.326 0.429 - 6CAP H82 191 3.822 4.308 0.253 - 6CAP H83 192 4.008 4.128 0.502 - 6CAP H84 193 3.924 3.969 0.476 - 6CAP H85 194 3.855 4.105 0.574 - 6CAP H86 195 4.023 4.116 0.228 - 6CAP H87 196 3.911 3.970 0.215 - 6CAP H88 197 3.871 4.118 0.137 - 4.34147 4.34147 4.34147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192600.0 - 197 - 1TET C1 1 3.663 2.764 0.588 - 1TET O1 2 3.566 2.686 0.570 - 1TET C2 3 3.776 2.741 0.496 - 1TET C3 4 3.765 2.643 0.396 - 1TET C4 5 3.868 2.621 0.306 - 1TET C5 6 3.981 2.706 0.308 - 1TET C6 7 4.098 2.677 0.220 - 1TET C7 8 4.180 2.783 0.170 - 1TET C8 9 4.305 2.749 0.116 - 1TET C9 10 4.345 2.619 0.094 - 1TET O2 11 4.462 2.595 0.028 - 1TET C10 12 4.536 2.476 0.059 - 1TET C11 13 4.263 2.517 0.142 - 1TET C12 14 4.142 2.545 0.200 - 1TET C13 15 4.146 2.929 0.166 - 1TET C14 16 4.244 3.030 0.183 - 1TET C15 17 4.217 3.163 0.178 - 1TET C16 18 4.086 3.201 0.149 - 1TET C17 19 3.981 3.108 0.146 - 1TET C18 20 4.016 2.972 0.147 - 1TET C19 21 3.836 3.156 0.141 - 1TET N1 22 3.810 3.231 0.021 - 1TET C20 23 3.800 3.239 0.265 - 1TET C21 24 3.991 2.803 0.410 - 1TET C22 25 3.889 2.822 0.502 - 1TET H1 26 3.683 2.572 0.392 - 1TET H2 27 3.865 2.544 0.229 - 1TET H3 28 4.377 2.821 0.080 - 1TET H4 29 4.496 2.397 -0.006 - 1TET H5 30 4.521 2.453 0.164 - 1TET H6 31 4.642 2.494 0.038 - 1TET H7 32 4.288 2.414 0.118 - 1TET H8 33 4.077 2.462 0.230 - 1TET H9 34 4.347 3.002 0.203 - 1TET H10 35 4.293 3.239 0.196 - 1TET H11 36 4.066 3.307 0.141 - 1TET H12 37 3.933 2.902 0.139 - 1TET H13 38 3.769 3.069 0.144 - 1TET H14 39 3.842 3.328 0.018 - 1TET H15 40 3.794 3.168 0.348 - 1TET H16 41 3.701 3.285 0.262 - 1TET H17 42 3.880 3.312 0.281 - 1TET H18 43 4.079 2.866 0.407 - 1TET H19 44 3.894 2.902 0.576 - 2TET C23 45 3.739 3.181 -0.085 - 2TET O3 46 3.689 3.067 -0.080 - 2TET C24 47 3.702 3.271 -0.204 - 2TET C25 48 3.739 3.406 -0.209 - 2TET C26 49 3.703 3.494 -0.314 - 2TET C27 50 3.637 3.436 -0.421 - 2TET C28 51 3.598 3.522 -0.539 - 2TET C29 52 3.691 3.574 -0.623 - 2TET C30 53 3.645 3.650 -0.732 - 2TET C31 54 3.505 3.664 -0.763 - 2TET O4 55 3.453 3.751 -0.855 - 2TET C32 56 3.545 3.804 -0.954 - 2TET C33 57 3.418 3.607 -0.668 - 2TET C34 58 3.464 3.537 -0.558 - 2TET C35 59 3.836 3.545 -0.615 - 2TET C36 60 3.888 3.414 -0.584 - 2TET C37 61 4.023 3.393 -0.582 - 2TET C38 62 4.116 3.491 -0.628 - 2TET C39 63 4.069 3.617 -0.651 - 2TET C40 64 3.928 3.641 -0.651 - 2TET C41 65 4.177 3.721 -0.685 - 2TET N2 66 4.194 3.812 -0.572 - 2TET C42 67 4.138 3.802 -0.809 - 2TET C43 68 3.601 3.300 -0.420 - 2TET C44 69 3.634 3.218 -0.312 - 2TET H20 70 3.790 3.446 -0.122 - 2TET H21 71 3.726 3.600 -0.316 - 2TET H22 72 3.711 3.698 -0.804 - 2TET H23 73 3.495 3.855 -1.038 - 2TET H24 74 3.599 3.724 -1.006 - 2TET H25 75 3.614 3.875 -0.908 - 2TET H26 76 3.311 3.617 -0.684 - 2TET H27 77 3.387 3.499 -0.491 - 2TET H28 78 3.818 3.333 -0.567 - 2TET H29 79 4.060 3.294 -0.560 - 2TET H30 80 4.219 3.461 -0.636 - 2TET H31 81 3.890 3.741 -0.674 - 2TET H32 82 4.270 3.668 -0.708 - 2TET H33 83 4.110 3.843 -0.523 - 2TET H34 84 4.044 3.857 -0.800 - 2TET H35 85 4.116 3.731 -0.890 - 2TET H36 86 4.218 3.873 -0.830 - 2TET H37 87 3.537 3.264 -0.501 - 2TET H38 88 3.602 3.114 -0.316 - 3TET C45 89 4.315 3.839 -0.513 - 3TET O5 90 4.415 3.788 -0.566 - 3TET C46 91 4.319 3.923 -0.395 - 3TET C47 92 4.210 3.927 -0.309 - 3TET C48 93 4.215 3.997 -0.191 - 3TET C49 94 4.326 4.070 -0.156 - 3TET C50 95 4.337 4.141 -0.026 - 3TET C51 96 4.308 4.073 0.096 - 3TET C52 97 4.317 4.143 0.216 - 3TET C53 98 4.346 4.279 0.219 - 3TET O6 99 4.345 4.355 0.335 - 3TET C54 100 4.380 4.302 0.461 - 3TET C55 101 4.362 4.347 0.102 - 3TET C56 102 4.362 4.279 -0.028 - 3TET C57 103 4.301 3.925 0.101 - 3TET C58 104 4.396 3.847 0.037 - 3TET C59 105 4.392 3.704 0.052 - 3TET C60 106 4.291 3.645 0.141 - 3TET C61 107 4.192 3.724 0.194 - 3TET C62 108 4.194 3.861 0.171 - 3TET C63 109 4.075 3.652 0.265 - 3TET N3 110 3.947 3.706 0.210 - 3TET C64 111 4.083 3.680 0.414 - 3TET C65 112 4.432 4.074 -0.245 - 3TET C66 113 4.430 4.007 -0.365 - 3TET H39 114 4.120 3.872 -0.336 - 3TET H40 115 4.122 4.005 -0.136 - 3TET H41 116 4.301 4.083 0.305 - 3TET H42 117 4.419 4.200 0.454 - 3TET H43 118 4.287 4.299 0.520 - 3TET H44 119 4.455 4.370 0.504 - 3TET H45 120 4.389 4.452 0.102 - 3TET H46 121 4.365 4.339 -0.118 - 3TET H47 122 4.475 3.895 -0.020 - 3TET H48 123 4.472 3.640 0.017 - 3TET H49 124 4.288 3.537 0.155 - 3TET H50 125 4.117 3.921 0.218 - 3TET H51 126 4.076 3.542 0.255 - 3TET H52 127 3.918 3.798 0.241 - 3TET H53 128 4.173 3.634 0.456 - 3TET H54 129 3.993 3.632 0.457 - 3TET H55 130 4.077 3.787 0.435 - 3TET H56 131 4.516 4.136 -0.214 - 3TET H57 132 4.511 4.006 -0.436 - 4TET C67 133 3.869 3.642 0.117 - 4TET O7 134 3.881 3.520 0.092 - 4TET C68 135 3.770 3.713 0.041 - 4TET C69 136 3.652 3.649 0.016 - 4TET C70 137 3.550 3.713 -0.060 - 4TET C71 138 3.571 3.841 -0.110 - 4TET C72 139 3.460 3.899 -0.194 - 4TET C73 140 3.418 4.032 -0.195 - 4TET C74 141 3.348 4.077 -0.307 - 4TET C75 142 3.312 3.997 -0.416 - 4TET O8 143 3.242 4.065 -0.517 - 4TET C76 144 3.222 3.991 -0.636 - 4TET C77 145 3.347 3.863 -0.412 - 4TET C78 146 3.416 3.811 -0.303 - 4TET C79 147 3.466 4.127 -0.089 - 4TET C80 148 3.510 4.253 -0.123 - 4TET C81 149 3.562 4.331 -0.019 - 4TET C82 150 3.568 4.292 0.113 - 4TET C83 151 3.526 4.159 0.149 - 4TET C84 152 3.475 4.081 0.045 - 4TET C85 153 3.537 4.098 0.288 - 4TET N4 154 3.647 4.005 0.288 - 4TET C86 155 3.403 4.027 0.331 - 4TET C87 156 3.693 3.909 -0.082 - 4TET C88 157 3.789 3.849 0.000 - 4TET H58 158 3.636 3.551 0.058 - 4TET H59 159 3.455 3.663 -0.074 - 4TET H60 160 3.321 4.182 -0.314 - 4TET H61 161 3.318 3.949 -0.663 - 4TET H62 162 3.189 4.062 -0.713 - 4TET H63 163 3.150 3.912 -0.614 - 4TET H64 164 3.325 3.801 -0.498 - 4TET H65 165 3.455 3.709 -0.304 - 4TET H66 166 3.526 4.286 -0.225 - 4TET H67 167 3.596 4.431 -0.042 - 4TET H68 168 3.607 4.351 0.196 - 4TET H69 169 3.439 3.983 0.075 - 4TET H70 170 3.543 4.179 0.362 - 4TET H71 171 3.655 3.947 0.204 - 4TET H72 172 3.386 3.929 0.288 - 4TET H73 173 3.320 4.090 0.295 - 4TET H74 174 3.403 4.022 0.441 - 4TET H75 175 3.716 4.006 -0.125 - 4TET H76 176 3.880 3.905 0.023 - 5CAP C89 177 3.547 2.864 0.764 - 5CAP O9 178 3.661 2.858 0.682 - 5CAP H77 179 3.562 2.957 0.819 - 5CAP H78 180 3.548 2.773 0.822 - 5CAP H79 181 3.452 2.873 0.711 - 6CAP C90 182 3.852 4.297 0.600 - 6CAP C91 183 3.887 4.184 0.499 - 6CAP C92 184 3.956 4.078 0.581 - 6CAP C93 185 3.983 4.242 0.392 - 6CAP O10 186 3.765 4.140 0.440 - 6CAP C94 187 3.764 4.037 0.350 - 6CAP O11 188 3.862 3.964 0.322 - 6CAP H80 189 3.801 4.376 0.542 - 6CAP H81 190 3.942 4.337 0.648 - 6CAP H82 191 3.778 4.263 0.673 - 6CAP H83 192 3.883 4.017 0.634 - 6CAP H84 193 4.031 4.112 0.652 - 6CAP H85 194 4.015 4.014 0.515 - 6CAP H86 195 4.073 4.277 0.445 - 6CAP H87 196 4.008 4.171 0.314 - 6CAP H88 197 3.951 4.335 0.344 - 4.33582 4.33582 4.33582 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 193000.0 - 197 - 1TET C1 1 4.532 3.069 0.533 - 1TET O1 2 4.492 3.174 0.581 - 1TET C2 3 4.438 2.970 0.478 - 1TET C3 4 4.303 2.990 0.477 - 1TET C4 5 4.220 2.900 0.420 - 1TET C5 6 4.266 2.784 0.354 - 1TET C6 7 4.173 2.683 0.304 - 1TET C7 8 4.075 2.717 0.213 - 1TET C8 9 3.971 2.624 0.179 - 1TET C9 10 3.969 2.495 0.242 - 1TET O2 11 3.873 2.406 0.230 - 1TET C10 12 3.809 2.392 0.103 - 1TET C11 13 4.072 2.464 0.331 - 1TET C12 14 4.173 2.556 0.359 - 1TET C13 15 4.071 2.850 0.146 - 1TET C14 16 4.176 2.896 0.071 - 1TET C15 17 4.172 3.024 0.014 - 1TET C16 18 4.053 3.100 0.027 - 1TET C17 19 3.946 3.053 0.099 - 1TET C18 20 3.959 2.929 0.162 - 1TET C19 21 3.820 3.135 0.127 - 1TET N1 22 3.778 3.215 0.013 - 1TET C20 23 3.846 3.225 0.246 - 1TET C21 24 4.405 2.764 0.343 - 1TET C22 25 4.488 2.858 0.409 - 1TET H1 26 4.257 3.074 0.527 - 1TET H2 27 4.113 2.917 0.426 - 1TET H3 28 3.896 2.652 0.106 - 1TET H4 29 3.727 2.464 0.103 - 1TET H5 30 3.769 2.293 0.079 - 1TET H6 31 3.874 2.420 0.020 - 1TET H7 32 4.073 2.367 0.379 - 1TET H8 33 4.252 2.525 0.427 - 1TET H9 34 4.261 2.831 0.051 - 1TET H10 35 4.251 3.052 -0.055 - 1TET H11 36 4.036 3.196 -0.019 - 1TET H12 37 3.886 2.892 0.233 - 1TET H13 38 3.743 3.062 0.151 - 1TET H14 39 3.840 3.285 -0.027 - 1TET H15 40 3.758 3.278 0.284 - 1TET H16 41 3.913 3.303 0.210 - 1TET H17 42 3.894 3.169 0.327 - 1TET H18 43 4.442 2.675 0.294 - 1TET H19 44 4.596 2.839 0.408 - 2TET C23 45 3.660 3.197 -0.068 - 2TET O3 46 3.605 3.087 -0.052 - 2TET C24 47 3.643 3.286 -0.185 - 2TET C25 48 3.549 3.250 -0.281 - 2TET C26 49 3.540 3.320 -0.400 - 2TET C27 50 3.621 3.430 -0.430 - 2TET C28 51 3.595 3.508 -0.551 - 2TET C29 52 3.703 3.559 -0.633 - 2TET C30 53 3.678 3.644 -0.742 - 2TET C31 54 3.546 3.676 -0.770 - 2TET O4 55 3.513 3.767 -0.861 - 2TET C32 56 3.555 3.734 -0.995 - 2TET C33 57 3.445 3.622 -0.695 - 2TET C34 58 3.465 3.541 -0.584 - 2TET C35 59 3.849 3.522 -0.608 - 2TET C36 60 3.888 3.390 -0.566 - 2TET C37 61 4.024 3.358 -0.556 - 2TET C38 62 4.120 3.461 -0.564 - 2TET C39 63 4.083 3.594 -0.603 - 2TET C40 64 3.948 3.619 -0.621 - 2TET C41 65 4.184 3.696 -0.625 - 2TET N2 66 4.187 3.773 -0.499 - 2TET C42 67 4.150 3.782 -0.747 - 2TET C43 68 3.719 3.467 -0.332 - 2TET C44 69 3.732 3.395 -0.214 - 2TET H20 70 3.477 3.170 -0.265 - 2TET H21 71 3.474 3.286 -0.481 - 2TET H22 72 3.759 3.694 -0.793 - 2TET H23 73 3.489 3.787 -1.065 - 2TET H24 74 3.550 3.627 -1.019 - 2TET H25 75 3.657 3.769 -1.010 - 2TET H26 76 3.344 3.653 -0.723 - 2TET H27 77 3.388 3.502 -0.518 - 2TET H28 78 3.813 3.312 -0.554 - 2TET H29 79 4.051 3.257 -0.530 - 2TET H30 80 4.222 3.422 -0.551 - 2TET H31 81 3.912 3.720 -0.645 - 2TET H32 82 4.282 3.647 -0.636 - 2TET H33 83 4.098 3.771 -0.450 - 2TET H34 84 4.223 3.864 -0.751 - 2TET H35 85 4.055 3.835 -0.749 - 2TET H36 86 4.158 3.722 -0.840 - 2TET H37 87 3.785 3.549 -0.354 - 2TET H38 88 3.800 3.429 -0.138 - 3TET C45 89 4.292 3.853 -0.458 - 3TET O5 90 4.395 3.870 -0.524 - 3TET C46 91 4.303 3.907 -0.320 - 3TET C47 92 4.194 3.901 -0.234 - 3TET C48 93 4.208 3.944 -0.102 - 3TET C49 94 4.329 3.993 -0.051 - 3TET C50 95 4.350 4.039 0.093 - 3TET C51 96 4.306 3.966 0.205 - 3TET C52 97 4.317 4.020 0.333 - 3TET C53 98 4.378 4.143 0.363 - 3TET O6 99 4.373 4.173 0.502 - 3TET C54 100 4.420 4.305 0.546 - 3TET C55 101 4.436 4.211 0.252 - 3TET C56 102 4.426 4.161 0.120 - 3TET C57 103 4.240 3.837 0.191 - 3TET C58 104 4.321 3.724 0.153 - 3TET C59 105 4.269 3.597 0.152 - 3TET C60 106 4.138 3.576 0.200 - 3TET C61 107 4.060 3.685 0.241 - 3TET C62 108 4.112 3.814 0.236 - 3TET C63 109 3.920 3.657 0.294 - 3TET N3 110 3.824 3.718 0.206 - 3TET C64 111 3.900 3.726 0.427 - 3TET C65 112 4.437 4.002 -0.138 - 3TET C66 113 4.424 3.961 -0.272 - 3TET H39 114 4.099 3.857 -0.265 - 3TET H40 115 4.121 3.940 -0.037 - 3TET H41 116 4.276 3.963 0.416 - 3TET H42 117 4.525 4.294 0.574 - 3TET H43 118 4.371 4.337 0.638 - 3TET H44 119 4.405 4.386 0.473 - 3TET H45 120 4.485 4.307 0.264 - 3TET H46 121 4.477 4.223 0.047 - 3TET H47 122 4.424 3.735 0.125 - 3TET H48 123 4.325 3.508 0.122 - 3TET H49 124 4.094 3.478 0.214 - 3TET H50 125 4.058 3.900 0.273 - 3TET H51 126 3.901 3.550 0.306 - 3TET H52 127 3.792 3.812 0.229 - 3TET H53 128 3.878 3.834 0.422 - 3TET H54 129 3.986 3.709 0.491 - 3TET H55 130 3.831 3.677 0.495 - 3TET H56 131 4.533 4.039 -0.102 - 3TET H57 132 4.512 3.964 -0.335 - 4TET C67 133 3.795 3.669 0.076 - 4TET O7 134 3.826 3.552 0.055 - 4TET C68 135 3.735 3.754 -0.024 - 4TET C69 136 3.638 3.711 -0.111 - 4TET C70 137 3.589 3.793 -0.213 - 4TET C71 138 3.633 3.928 -0.227 - 4TET C72 139 3.579 4.013 -0.336 - 4TET C73 140 3.540 4.146 -0.322 - 4TET C74 141 3.482 4.220 -0.424 - 4TET C75 142 3.480 4.163 -0.555 - 4TET O8 143 3.439 4.225 -0.669 - 4TET C76 144 3.426 4.369 -0.666 - 4TET C77 145 3.521 4.030 -0.572 - 4TET C78 146 3.567 3.953 -0.461 - 4TET C79 147 3.544 4.213 -0.188 - 4TET C80 148 3.616 4.330 -0.167 - 4TET C81 149 3.606 4.388 -0.038 - 4TET C82 150 3.537 4.328 0.061 - 4TET C83 151 3.461 4.216 0.045 - 4TET C84 152 3.465 4.164 -0.083 - 4TET C85 153 3.394 4.148 0.167 - 4TET N4 154 3.463 4.021 0.167 - 4TET C86 155 3.243 4.123 0.137 - 4TET C87 156 3.729 3.976 -0.136 - 4TET C88 157 3.779 3.890 -0.037 - 4TET H58 158 3.606 3.608 -0.102 - 4TET H59 159 3.518 3.750 -0.284 - 4TET H60 160 3.459 4.326 -0.412 - 4TET H61 161 3.331 4.396 -0.621 - 4TET H62 162 3.428 4.409 -0.768 - 4TET H63 163 3.510 4.423 -0.624 - 4TET H64 164 3.519 3.987 -0.672 - 4TET H65 165 3.586 3.847 -0.469 - 4TET H66 166 3.660 4.384 -0.249 - 4TET H67 167 3.659 4.480 -0.017 - 4TET H68 168 3.533 4.367 0.162 - 4TET H69 169 3.408 4.075 -0.109 - 4TET H70 170 3.400 4.196 0.264 - 4TET H71 171 3.522 4.005 0.085 - 4TET H72 172 3.201 4.045 0.201 - 4TET H73 173 3.223 4.094 0.033 - 4TET H74 174 3.183 4.213 0.154 - 4TET H75 175 3.771 4.074 -0.150 - 4TET H76 176 3.858 3.924 0.031 - 5CAP C89 177 4.745 3.139 0.587 - 5CAP O9 178 4.660 3.041 0.523 - 5CAP H77 179 4.848 3.100 0.584 - 5CAP H78 180 4.711 3.156 0.689 - 5CAP H79 181 4.746 3.232 0.530 - 6CAP C90 182 3.379 3.995 0.624 - 6CAP C91 183 3.496 3.955 0.531 - 6CAP C92 184 3.511 3.798 0.531 - 6CAP C93 185 3.624 4.026 0.580 - 6CAP O10 186 3.454 4.008 0.404 - 6CAP C94 187 3.514 3.976 0.285 - 6CAP O11 188 3.620 3.913 0.266 - 6CAP H80 189 3.342 4.096 0.603 - 6CAP H81 190 3.412 3.986 0.727 - 6CAP H82 191 3.298 3.922 0.617 - 6CAP H83 192 3.536 3.764 0.632 - 6CAP H84 193 3.598 3.764 0.474 - 6CAP H85 194 3.417 3.759 0.492 - 6CAP H86 195 3.596 4.130 0.594 - 6CAP H87 196 3.662 3.983 0.674 - 6CAP H88 197 3.705 4.012 0.508 - 4.31922 4.31922 4.31922 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 193200.0 - 197 - 1TET C1 1 3.865 2.930 0.719 - 1TET O1 2 3.743 2.934 0.731 - 1TET C2 3 3.918 2.860 0.595 - 1TET C3 4 3.854 2.751 0.539 - 1TET C4 5 3.913 2.685 0.432 - 1TET C5 6 4.032 2.723 0.375 - 1TET C6 7 4.082 2.656 0.253 - 1TET C7 8 4.126 2.726 0.136 - 1TET C8 9 4.181 2.654 0.025 - 1TET C9 10 4.194 2.514 0.024 - 1TET O2 11 4.247 2.445 -0.085 - 1TET C10 12 4.298 2.519 -0.195 - 1TET C11 13 4.141 2.447 0.137 - 1TET C12 14 4.086 2.511 0.248 - 1TET C13 15 4.102 2.869 0.122 - 1TET C14 16 4.213 2.961 0.104 - 1TET C15 17 4.188 3.097 0.093 - 1TET C16 18 4.064 3.152 0.104 - 1TET C17 19 3.953 3.067 0.131 - 1TET C18 20 3.972 2.928 0.130 - 1TET C19 21 3.812 3.116 0.144 - 1TET N1 22 3.792 3.215 0.036 - 1TET C20 23 3.794 3.192 0.279 - 1TET C21 24 4.101 2.835 0.429 - 1TET C22 25 4.043 2.895 0.547 - 1TET H1 26 3.760 2.713 0.575 - 1TET H2 27 3.856 2.608 0.382 - 1TET H3 28 4.212 2.721 -0.055 - 1TET H4 29 4.339 2.448 -0.268 - 1TET H5 30 4.373 2.590 -0.163 - 1TET H6 31 4.212 2.573 -0.238 - 1TET H7 32 4.149 2.339 0.143 - 1TET H8 33 4.052 2.453 0.333 - 1TET H9 34 4.311 2.927 0.075 - 1TET H10 35 4.275 3.160 0.088 - 1TET H11 36 4.046 3.260 0.106 - 1TET H12 37 3.889 2.860 0.141 - 1TET H13 38 3.741 3.033 0.140 - 1TET H14 39 3.815 3.313 0.052 - 1TET H15 40 3.800 3.120 0.361 - 1TET H16 41 3.694 3.237 0.272 - 1TET H17 42 3.868 3.271 0.288 - 1TET H18 43 4.198 2.864 0.391 - 1TET H19 44 4.095 2.986 0.575 - 2TET C23 45 3.715 3.183 -0.078 - 2TET O3 46 3.675 3.066 -0.087 - 2TET C24 47 3.700 3.276 -0.189 - 2TET C25 48 3.780 3.389 -0.215 - 2TET C26 49 3.751 3.473 -0.324 - 2TET C27 50 3.662 3.437 -0.426 - 2TET C28 51 3.645 3.519 -0.546 - 2TET C29 52 3.748 3.566 -0.625 - 2TET C30 53 3.718 3.653 -0.726 - 2TET C31 54 3.587 3.706 -0.746 - 2TET O4 55 3.566 3.799 -0.843 - 2TET C32 56 3.570 3.742 -0.973 - 2TET C33 57 3.489 3.665 -0.662 - 2TET C34 58 3.514 3.559 -0.569 - 2TET C35 59 3.892 3.524 -0.608 - 2TET C36 60 3.924 3.391 -0.590 - 2TET C37 61 4.066 3.348 -0.592 - 2TET C38 62 4.173 3.437 -0.610 - 2TET C39 63 4.144 3.571 -0.620 - 2TET C40 64 4.004 3.615 -0.615 - 2TET C41 65 4.257 3.669 -0.640 - 2TET N2 66 4.235 3.779 -0.543 - 2TET C42 67 4.268 3.715 -0.786 - 2TET C43 68 3.589 3.318 -0.409 - 2TET C44 69 3.599 3.246 -0.288 - 2TET H20 70 3.855 3.424 -0.145 - 2TET H21 71 3.793 3.573 -0.338 - 2TET H22 72 3.792 3.701 -0.790 - 2TET H23 73 3.676 3.727 -0.991 - 2TET H24 74 3.522 3.796 -1.057 - 2TET H25 75 3.515 3.647 -0.971 - 2TET H26 76 3.394 3.714 -0.668 - 2TET H27 77 3.432 3.528 -0.507 - 2TET H28 78 3.846 3.316 -0.593 - 2TET H29 79 4.087 3.243 -0.576 - 2TET H30 80 4.278 3.410 -0.603 - 2TET H31 81 3.981 3.720 -0.630 - 2TET H32 82 4.347 3.617 -0.609 - 2TET H33 83 4.157 3.762 -0.478 - 2TET H34 84 4.165 3.746 -0.804 - 2TET H35 85 4.292 3.629 -0.850 - 2TET H36 86 4.340 3.797 -0.795 - 2TET H37 87 3.519 3.289 -0.487 - 2TET H38 88 3.536 3.157 -0.281 - 3TET C45 89 4.335 3.865 -0.503 - 3TET O5 90 4.442 3.853 -0.554 - 3TET C46 91 4.330 3.948 -0.377 - 3TET C47 92 4.210 3.951 -0.305 - 3TET C48 93 4.201 4.011 -0.179 - 3TET C49 94 4.307 4.087 -0.128 - 3TET C50 95 4.304 4.134 0.011 - 3TET C51 96 4.275 4.053 0.122 - 3TET C52 97 4.273 4.109 0.245 - 3TET C53 98 4.295 4.248 0.269 - 3TET O6 99 4.269 4.290 0.399 - 3TET C54 100 4.252 4.437 0.411 - 3TET C55 101 4.339 4.329 0.166 - 3TET C56 102 4.336 4.270 0.037 - 3TET C57 103 4.266 3.905 0.117 - 3TET C58 104 4.371 3.826 0.078 - 3TET C59 105 4.359 3.689 0.072 - 3TET C60 106 4.249 3.624 0.132 - 3TET C61 107 4.145 3.699 0.191 - 3TET C62 108 4.155 3.839 0.181 - 3TET C63 109 4.039 3.630 0.271 - 3TET N3 110 3.911 3.667 0.223 - 3TET C64 111 4.059 3.665 0.417 - 3TET C65 112 4.420 4.098 -0.207 - 3TET C66 113 4.439 4.026 -0.325 - 3TET H39 114 4.115 3.907 -0.336 - 3TET H40 115 4.113 3.998 -0.120 - 3TET H41 116 4.243 4.060 0.337 - 3TET H42 117 4.203 4.448 0.508 - 3TET H43 118 4.191 4.477 0.331 - 3TET H44 119 4.350 4.485 0.411 - 3TET H45 120 4.362 4.435 0.177 - 3TET H46 121 4.372 4.328 -0.047 - 3TET H47 122 4.460 3.857 0.026 - 3TET H48 123 4.438 3.629 0.027 - 3TET H49 124 4.246 3.515 0.144 - 3TET H50 125 4.068 3.889 0.224 - 3TET H51 126 4.055 3.524 0.247 - 3TET H52 127 3.879 3.763 0.239 - 3TET H53 128 3.992 3.611 0.483 - 3TET H54 129 4.044 3.773 0.429 - 3TET H55 130 4.158 3.638 0.454 - 3TET H56 131 4.497 4.166 -0.171 - 3TET H57 132 4.535 4.028 -0.376 - 4TET C67 133 3.835 3.600 0.125 - 4TET O7 134 3.849 3.481 0.107 - 4TET C68 135 3.750 3.685 0.042 - 4TET C69 136 3.632 3.624 -0.016 - 4TET C70 137 3.556 3.697 -0.113 - 4TET C71 138 3.580 3.834 -0.139 - 4TET C72 139 3.498 3.907 -0.238 - 4TET C73 140 3.458 4.044 -0.214 - 4TET C74 141 3.381 4.110 -0.310 - 4TET C75 142 3.354 4.053 -0.439 - 4TET O8 143 3.302 4.120 -0.544 - 4TET C76 144 3.304 4.265 -0.526 - 4TET C77 145 3.377 3.920 -0.455 - 4TET C78 146 3.456 3.848 -0.362 - 4TET C79 147 3.472 4.110 -0.082 - 4TET C80 148 3.514 4.243 -0.070 - 4TET C81 149 3.528 4.303 0.054 - 4TET C82 150 3.510 4.232 0.172 - 4TET C83 151 3.456 4.102 0.169 - 4TET C84 152 3.442 4.045 0.042 - 4TET C85 153 3.436 4.027 0.296 - 4TET N4 154 3.549 3.937 0.324 - 4TET C86 155 3.313 3.934 0.288 - 4TET C87 156 3.690 3.893 -0.069 - 4TET C88 157 3.774 3.822 0.019 - 4TET H58 158 3.609 3.521 0.010 - 4TET H59 159 3.473 3.653 -0.168 - 4TET H60 160 3.351 4.211 -0.289 - 4TET H61 161 3.398 4.311 -0.495 - 4TET H62 162 3.232 4.296 -0.449 - 4TET H63 163 3.282 4.313 -0.622 - 4TET H64 164 3.340 3.871 -0.544 - 4TET H65 165 3.481 3.742 -0.371 - 4TET H66 166 3.544 4.300 -0.156 - 4TET H67 167 3.570 4.403 0.060 - 4TET H68 168 3.543 4.269 0.268 - 4TET H69 169 3.397 3.946 0.037 - 4TET H70 170 3.419 4.098 0.378 - 4TET H71 171 3.547 3.845 0.279 - 4TET H72 172 3.314 3.858 0.209 - 4TET H73 173 3.218 3.989 0.285 - 4TET H74 174 3.309 3.881 0.383 - 4TET H75 175 3.707 3.998 -0.088 - 4TET H76 176 3.853 3.883 0.062 - 5CAP C89 177 3.927 3.017 0.927 - 5CAP O9 178 3.958 2.999 0.789 - 5CAP H77 179 3.949 2.922 0.977 - 5CAP H78 180 3.827 3.060 0.939 - 5CAP H79 181 3.996 3.090 0.971 - 6CAP C90 182 3.817 4.291 0.480 - 6CAP C91 183 3.832 4.164 0.399 - 6CAP C92 184 3.928 4.077 0.481 - 6CAP C93 185 3.894 4.201 0.262 - 6CAP O10 186 3.696 4.119 0.386 - 6CAP C94 187 3.675 3.993 0.339 - 6CAP O11 188 3.764 3.904 0.310 - 6CAP H80 189 3.782 4.276 0.583 - 6CAP H81 190 3.743 4.353 0.429 - 6CAP H82 191 3.910 4.347 0.473 - 6CAP H83 192 3.880 4.035 0.570 - 6CAP H84 193 4.020 4.129 0.510 - 6CAP H85 194 3.961 3.995 0.417 - 6CAP H86 195 3.999 4.229 0.274 - 6CAP H87 196 3.896 4.126 0.182 - 6CAP H88 197 3.844 4.291 0.225 - 4.31531 4.31531 4.31531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 193400.0 - 197 - 1TET C1 1 3.842 3.161 0.688 - 1TET O1 2 3.768 3.102 0.763 - 1TET C2 3 3.931 3.074 0.608 - 1TET C3 4 3.906 2.940 0.602 - 1TET C4 5 3.980 2.849 0.528 - 1TET C5 6 4.090 2.899 0.456 - 1TET C6 7 4.172 2.803 0.372 - 1TET C7 8 4.205 2.826 0.231 - 1TET C8 9 4.276 2.728 0.164 - 1TET C9 10 4.324 2.611 0.227 - 1TET O2 11 4.393 2.523 0.150 - 1TET C10 12 4.465 2.410 0.214 - 1TET C11 13 4.291 2.593 0.364 - 1TET C12 14 4.213 2.684 0.432 - 1TET C13 15 4.158 2.936 0.154 - 1TET C14 16 4.248 3.022 0.093 - 1TET C15 17 4.211 3.127 0.008 - 1TET C16 18 4.075 3.149 -0.011 - 1TET C17 19 3.977 3.059 0.042 - 1TET C18 20 4.024 2.954 0.125 - 1TET C19 21 3.825 3.071 0.016 - 1TET N1 22 3.801 3.170 -0.084 - 1TET C20 23 3.757 3.108 0.145 - 1TET C21 24 4.111 3.041 0.447 - 1TET C22 25 4.036 3.123 0.526 - 1TET H1 26 3.822 2.905 0.661 - 1TET H2 27 3.955 2.743 0.521 - 1TET H3 28 4.310 2.736 0.062 - 1TET H4 29 4.512 2.433 0.309 - 1TET H5 30 4.545 2.375 0.149 - 1TET H6 31 4.392 2.328 0.224 - 1TET H7 32 4.314 2.502 0.417 - 1TET H8 33 4.183 2.659 0.533 - 1TET H9 34 4.353 3.005 0.112 - 1TET H10 35 4.285 3.186 -0.046 - 1TET H11 36 4.044 3.233 -0.073 - 1TET H12 37 3.945 2.890 0.164 - 1TET H13 38 3.784 2.974 -0.013 - 1TET H14 39 3.812 3.267 -0.052 - 1TET H15 40 3.648 3.096 0.148 - 1TET H16 41 3.777 3.212 0.170 - 1TET H17 42 3.797 3.049 0.228 - 1TET H18 43 4.200 3.071 0.392 - 1TET H19 44 4.053 3.230 0.534 - 2TET C23 45 3.753 3.139 -0.208 - 2TET O3 46 3.738 3.023 -0.239 - 2TET C24 47 3.717 3.242 -0.299 - 2TET C25 48 3.772 3.373 -0.297 - 2TET C26 49 3.725 3.470 -0.386 - 2TET C27 50 3.626 3.443 -0.484 - 2TET C28 51 3.571 3.542 -0.587 - 2TET C29 52 3.666 3.611 -0.669 - 2TET C30 53 3.619 3.716 -0.747 - 2TET C31 54 3.485 3.760 -0.753 - 2TET O4 55 3.433 3.866 -0.820 - 2TET C32 56 3.519 3.957 -0.888 - 2TET C33 57 3.397 3.681 -0.668 - 2TET C34 58 3.437 3.580 -0.583 - 2TET C35 59 3.809 3.579 -0.674 - 2TET C36 60 3.857 3.446 -0.696 - 2TET C37 61 3.994 3.419 -0.714 - 2TET C38 62 4.086 3.534 -0.726 - 2TET C39 63 4.048 3.659 -0.700 - 2TET C40 64 3.907 3.685 -0.673 - 2TET C41 65 4.144 3.772 -0.702 - 2TET N2 66 4.152 3.826 -0.564 - 2TET C42 67 4.099 3.885 -0.797 - 2TET C43 68 3.572 3.311 -0.483 - 2TET C44 69 3.621 3.212 -0.399 - 2TET H20 70 3.854 3.395 -0.231 - 2TET H21 71 3.767 3.571 -0.386 - 2TET H22 72 3.687 3.777 -0.803 - 2TET H23 73 3.589 3.999 -0.814 - 2TET H24 74 3.468 4.042 -0.934 - 2TET H25 75 3.567 3.909 -0.974 - 2TET H26 76 3.293 3.709 -0.672 - 2TET H27 77 3.368 3.539 -0.510 - 2TET H28 78 3.784 3.365 -0.701 - 2TET H29 79 4.030 3.320 -0.739 - 2TET H30 80 4.190 3.519 -0.753 - 2TET H31 81 3.876 3.788 -0.659 - 2TET H32 82 4.243 3.741 -0.736 - 2TET H33 83 4.074 3.825 -0.497 - 2TET H34 84 4.064 3.844 -0.892 - 2TET H35 85 4.175 3.963 -0.808 - 2TET H36 86 4.012 3.939 -0.756 - 2TET H37 87 3.499 3.277 -0.557 - 2TET H38 88 3.574 3.114 -0.398 - 3TET C45 89 4.267 3.896 -0.524 - 3TET O5 90 4.361 3.917 -0.604 - 3TET C46 91 4.276 3.944 -0.385 - 3TET C47 92 4.184 3.906 -0.291 - 3TET C48 93 4.191 3.934 -0.155 - 3TET C49 94 4.298 4.004 -0.105 - 3TET C50 95 4.303 4.046 0.039 - 3TET C51 96 4.286 3.945 0.137 - 3TET C52 97 4.306 3.977 0.273 - 3TET C53 98 4.348 4.105 0.311 - 3TET O6 99 4.379 4.132 0.441 - 3TET C54 100 4.298 4.236 0.506 - 3TET C55 101 4.366 4.202 0.213 - 3TET C56 102 4.339 4.176 0.081 - 3TET C57 103 4.272 3.800 0.112 - 3TET C58 104 4.369 3.728 0.033 - 3TET C59 105 4.343 3.592 0.005 - 3TET C60 106 4.233 3.531 0.066 - 3TET C61 107 4.142 3.600 0.151 - 3TET C62 108 4.163 3.732 0.172 - 3TET C63 109 4.025 3.527 0.200 - 3TET N3 110 3.910 3.602 0.156 - 3TET C64 111 4.012 3.509 0.353 - 3TET C65 112 4.386 4.058 -0.196 - 3TET C66 113 4.376 4.032 -0.334 - 3TET H39 114 4.097 3.847 -0.320 - 3TET H40 115 4.113 3.893 -0.090 - 3TET H41 116 4.289 3.906 0.352 - 3TET H42 117 4.333 4.244 0.610 - 3TET H43 118 4.196 4.200 0.513 - 3TET H44 119 4.298 4.333 0.455 - 3TET H45 120 4.399 4.301 0.245 - 3TET H46 121 4.354 4.253 0.007 - 3TET H47 122 4.455 3.779 -0.010 - 3TET H48 123 4.403 3.531 -0.060 - 3TET H49 124 4.218 3.423 0.056 - 3TET H50 125 4.103 3.787 0.244 - 3TET H51 126 4.011 3.428 0.158 - 3TET H52 127 3.902 3.698 0.186 - 3TET H53 128 3.921 3.457 0.383 - 3TET H54 129 4.022 3.604 0.407 - 3TET H55 130 4.089 3.447 0.398 - 3TET H56 131 4.466 4.123 -0.161 - 3TET H57 132 4.449 4.077 -0.401 - 4TET C67 133 3.822 3.565 0.051 - 4TET O7 134 3.829 3.445 0.011 - 4TET C68 135 3.744 3.662 -0.024 - 4TET C69 136 3.620 3.624 -0.088 - 4TET C70 137 3.559 3.713 -0.176 - 4TET C71 138 3.616 3.844 -0.204 - 4TET C72 139 3.552 3.944 -0.289 - 4TET C73 140 3.508 4.076 -0.248 - 4TET C74 141 3.438 4.158 -0.341 - 4TET C75 142 3.385 4.112 -0.465 - 4TET O8 143 3.307 4.190 -0.547 - 4TET C76 144 3.236 4.127 -0.656 - 4TET C77 145 3.426 3.981 -0.495 - 4TET C78 146 3.513 3.905 -0.414 - 4TET C79 147 3.541 4.133 -0.111 - 4TET C80 148 3.568 4.270 -0.110 - 4TET C81 149 3.584 4.340 0.010 - 4TET C82 150 3.579 4.271 0.136 - 4TET C83 151 3.562 4.130 0.138 - 4TET C84 152 3.541 4.063 0.014 - 4TET C85 153 3.561 4.052 0.270 - 4TET N4 154 3.642 3.934 0.256 - 4TET C86 155 3.427 4.009 0.304 - 4TET C87 156 3.733 3.879 -0.131 - 4TET C88 157 3.791 3.790 -0.035 - 4TET H58 158 3.578 3.527 -0.065 - 4TET H59 159 3.459 3.686 -0.212 - 4TET H60 160 3.413 4.258 -0.309 - 4TET H61 161 3.310 4.093 -0.729 - 4TET H62 162 3.171 4.202 -0.702 - 4TET H63 163 3.165 4.050 -0.622 - 4TET H64 164 3.398 3.936 -0.590 - 4TET H65 165 3.520 3.802 -0.447 - 4TET H66 166 3.576 4.323 -0.205 - 4TET H67 167 3.600 4.447 0.009 - 4TET H68 168 3.592 4.323 0.229 - 4TET H69 169 3.508 3.960 0.013 - 4TET H70 170 3.590 4.115 0.356 - 4TET H71 171 3.662 3.905 0.160 - 4TET H72 172 3.357 4.092 0.297 - 4TET H73 173 3.404 3.975 0.405 - 4TET H74 174 3.392 3.932 0.234 - 4TET H75 175 3.773 3.979 -0.138 - 4TET H76 176 3.878 3.820 0.024 - 5CAP C89 177 3.752 3.374 0.752 - 5CAP O9 178 3.835 3.298 0.663 - 5CAP H77 179 3.776 3.352 0.856 - 5CAP H78 180 3.651 3.341 0.728 - 5CAP H79 181 3.754 3.483 0.739 - 6CAP C90 182 3.759 4.011 0.701 - 6CAP C91 183 3.832 3.955 0.577 - 6CAP C92 184 3.861 3.809 0.611 - 6CAP C93 185 3.963 4.027 0.541 - 6CAP O10 186 3.740 3.972 0.468 - 6CAP C94 187 3.749 3.914 0.346 - 6CAP O11 188 3.838 3.833 0.311 - 6CAP H80 189 3.674 3.949 0.728 - 6CAP H81 190 3.736 4.115 0.681 - 6CAP H82 191 3.831 4.005 0.783 - 6CAP H83 192 3.769 3.759 0.644 - 6CAP H84 193 3.936 3.809 0.690 - 6CAP H85 194 3.902 3.753 0.528 - 6CAP H86 195 4.016 4.034 0.637 - 6CAP H87 196 4.037 3.975 0.479 - 6CAP H88 197 3.944 4.127 0.502 - 4.33940 4.33940 4.33940 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 193800.0 - 197 - 1TET C1 1 4.009 3.048 0.765 - 1TET O1 2 4.059 2.975 0.846 - 1TET C2 3 4.072 3.056 0.632 - 1TET C3 4 4.193 2.995 0.593 - 1TET C4 5 4.243 3.001 0.464 - 1TET C5 6 4.173 3.073 0.363 - 1TET C6 7 4.223 3.077 0.218 - 1TET C7 8 4.148 3.029 0.107 - 1TET C8 9 4.212 3.042 -0.016 - 1TET C9 10 4.336 3.098 -0.038 - 1TET O2 11 4.393 3.094 -0.164 - 1TET C10 12 4.487 3.195 -0.192 - 1TET C11 13 4.406 3.142 0.070 - 1TET C12 14 4.350 3.130 0.197 - 1TET C13 15 4.013 2.979 0.124 - 1TET C14 16 3.998 2.851 0.173 - 1TET C15 17 3.875 2.791 0.200 - 1TET C16 18 3.758 2.872 0.181 - 1TET C17 19 3.769 3.007 0.129 - 1TET C18 20 3.899 3.061 0.101 - 1TET C19 21 3.649 3.094 0.116 - 1TET N1 22 3.650 3.173 -0.004 - 1TET C20 23 3.641 3.190 0.240 - 1TET C21 24 4.058 3.135 0.397 - 1TET C22 25 4.004 3.125 0.527 - 1TET H1 26 4.253 2.939 0.665 - 1TET H2 27 4.334 2.950 0.432 - 1TET H3 28 4.156 3.003 -0.100 - 1TET H4 29 4.577 3.173 -0.134 - 1TET H5 30 4.449 3.296 -0.180 - 1TET H6 31 4.517 3.184 -0.297 - 1TET H7 32 4.506 3.183 0.062 - 1TET H8 33 4.407 3.171 0.279 - 1TET H9 34 4.089 2.797 0.198 - 1TET H10 35 3.863 2.689 0.237 - 1TET H11 36 3.654 2.851 0.203 - 1TET H12 37 3.913 3.163 0.065 - 1TET H13 38 3.557 3.034 0.123 - 1TET H14 39 3.687 3.268 -0.003 - 1TET H15 40 3.566 3.268 0.223 - 1TET H16 41 3.736 3.241 0.259 - 1TET H17 42 3.618 3.130 0.328 - 1TET H18 43 4.003 3.193 0.323 - 1TET H19 44 3.914 3.180 0.551 - 2TET C23 45 3.598 3.130 -0.125 - 2TET O3 46 3.545 3.015 -0.130 - 2TET C24 47 3.598 3.217 -0.247 - 2TET C25 48 3.668 3.336 -0.257 - 2TET C26 49 3.654 3.417 -0.368 - 2TET C27 50 3.563 3.387 -0.472 - 2TET C28 51 3.534 3.485 -0.576 - 2TET C29 52 3.633 3.551 -0.649 - 2TET C30 53 3.593 3.639 -0.754 - 2TET C31 54 3.459 3.657 -0.790 - 2TET O4 55 3.414 3.732 -0.903 - 2TET C32 56 3.511 3.778 -1.002 - 2TET C33 57 3.359 3.601 -0.708 - 2TET C34 58 3.398 3.512 -0.608 - 2TET C35 59 3.785 3.525 -0.641 - 2TET C36 60 3.833 3.394 -0.643 - 2TET C37 61 3.970 3.364 -0.638 - 2TET C38 62 4.064 3.466 -0.633 - 2TET C39 63 4.016 3.602 -0.633 - 2TET C40 64 3.874 3.628 -0.638 - 2TET C41 65 4.116 3.716 -0.634 - 2TET N2 66 4.142 3.739 -0.496 - 2TET C42 67 4.073 3.844 -0.705 - 2TET C43 68 3.488 3.269 -0.458 - 2TET C44 69 3.512 3.185 -0.352 - 2TET H20 70 3.728 3.361 -0.170 - 2TET H21 71 3.704 3.512 -0.360 - 2TET H22 72 3.677 3.680 -0.810 - 2TET H23 73 3.586 3.850 -0.970 - 2TET H24 74 3.455 3.817 -1.088 - 2TET H25 75 3.572 3.695 -1.039 - 2TET H26 76 3.256 3.611 -0.736 - 2TET H27 77 3.318 3.468 -0.549 - 2TET H28 78 3.765 3.310 -0.637 - 2TET H29 79 4.005 3.262 -0.627 - 2TET H30 80 4.170 3.443 -0.626 - 2TET H31 81 3.840 3.731 -0.640 - 2TET H32 82 4.206 3.679 -0.683 - 2TET H33 83 4.072 3.705 -0.430 - 2TET H34 84 4.017 3.811 -0.793 - 2TET H35 85 4.156 3.908 -0.739 - 2TET H36 86 4.008 3.903 -0.641 - 2TET H37 87 3.415 3.243 -0.534 - 2TET H38 88 3.450 3.096 -0.347 - 3TET C45 89 4.242 3.822 -0.446 - 3TET O5 90 4.311 3.876 -0.530 - 3TET C46 91 4.255 3.852 -0.303 - 3TET C47 92 4.153 3.842 -0.207 - 3TET C48 93 4.181 3.870 -0.071 - 3TET C49 94 4.305 3.912 -0.033 - 3TET C50 95 4.329 3.956 0.108 - 3TET C51 96 4.296 3.873 0.223 - 3TET C52 97 4.312 3.918 0.357 - 3TET C53 98 4.366 4.044 0.380 - 3TET O6 99 4.401 4.092 0.503 - 3TET C54 100 4.386 4.015 0.622 - 3TET C55 101 4.395 4.124 0.269 - 3TET C56 102 4.380 4.083 0.139 - 3TET C57 103 4.253 3.730 0.207 - 3TET C58 104 4.333 3.637 0.142 - 3TET C59 105 4.292 3.510 0.119 - 3TET C60 106 4.167 3.472 0.173 - 3TET C61 107 4.082 3.556 0.241 - 3TET C62 108 4.124 3.687 0.257 - 3TET C63 109 3.945 3.504 0.290 - 3TET N3 110 3.851 3.583 0.218 - 3TET C64 111 3.911 3.526 0.438 - 3TET C65 112 4.403 3.934 -0.127 - 3TET C66 113 4.381 3.892 -0.258 - 3TET H39 114 4.052 3.809 -0.231 - 3TET H40 115 4.101 3.858 0.001 - 3TET H41 116 4.297 3.851 0.442 - 3TET H42 117 4.280 3.998 0.643 - 3TET H43 118 4.422 4.075 0.705 - 3TET H44 119 4.426 3.913 0.624 - 3TET H45 120 4.435 4.222 0.293 - 3TET H46 121 4.397 4.154 0.057 - 3TET H47 122 4.428 3.663 0.096 - 3TET H48 123 4.352 3.444 0.057 - 3TET H49 124 4.139 3.368 0.166 - 3TET H50 125 4.062 3.764 0.302 - 3TET H51 126 3.934 3.396 0.275 - 3TET H52 127 3.834 3.679 0.247 - 3TET H53 128 3.948 3.440 0.495 - 3TET H54 129 3.803 3.532 0.457 - 3TET H55 130 3.955 3.617 0.479 - 3TET H56 131 4.497 3.976 -0.093 - 3TET H57 132 4.464 3.900 -0.329 - 4TET C67 133 3.794 3.546 0.102 - 4TET O7 134 3.813 3.432 0.061 - 4TET C68 135 3.735 3.643 0.010 - 4TET C69 136 3.812 3.758 -0.022 - 4TET C70 137 3.762 3.842 -0.127 - 4TET C71 138 3.645 3.810 -0.206 - 4TET C72 139 3.599 3.899 -0.317 - 4TET C73 140 3.581 4.040 -0.296 - 4TET C74 141 3.533 4.117 -0.403 - 4TET C75 142 3.502 4.058 -0.524 - 4TET O8 143 3.447 4.149 -0.616 - 4TET C76 144 3.374 4.096 -0.720 - 4TET C77 145 3.530 3.922 -0.544 - 4TET C78 146 3.584 3.841 -0.442 - 4TET C79 147 3.611 4.109 -0.165 - 4TET C80 148 3.665 4.241 -0.164 - 4TET C81 149 3.693 4.310 -0.044 - 4TET C82 150 3.658 4.252 0.080 - 4TET C83 151 3.597 4.128 0.086 - 4TET C84 152 3.574 4.060 -0.034 - 4TET C85 153 3.559 4.063 0.218 - 4TET N4 154 3.646 3.948 0.240 - 4TET C86 155 3.412 4.022 0.218 - 4TET C87 156 3.575 3.690 -0.173 - 4TET C88 157 3.621 3.611 -0.062 - 4TET H58 158 3.898 3.788 0.037 - 4TET H59 159 3.813 3.935 -0.147 - 4TET H60 160 3.513 4.223 -0.391 - 4TET H61 161 3.315 4.166 -0.778 - 4TET H62 162 3.298 4.036 -0.669 - 4TET H63 163 3.439 4.028 -0.778 - 4TET H64 164 3.510 3.876 -0.639 - 4TET H65 165 3.605 3.736 -0.463 - 4TET H66 166 3.707 4.280 -0.256 - 4TET H67 167 3.749 4.404 -0.043 - 4TET H68 168 3.690 4.296 0.174 - 4TET H69 169 3.518 3.968 -0.024 - 4TET H70 170 3.568 4.139 0.297 - 4TET H71 171 3.656 3.881 0.165 - 4TET H72 172 3.390 3.941 0.147 - 4TET H73 173 3.344 4.104 0.193 - 4TET H74 174 3.374 3.999 0.317 - 4TET H75 175 3.495 3.653 -0.237 - 4TET H76 176 3.584 3.511 -0.038 - 5CAP C89 177 3.854 3.133 0.925 - 5CAP O9 178 3.894 3.119 0.784 - 5CAP H77 179 3.772 3.204 0.931 - 5CAP H78 180 3.942 3.170 0.976 - 5CAP H79 181 3.830 3.035 0.966 - 6CAP C90 182 3.968 3.932 0.536 - 6CAP C91 183 3.910 4.061 0.469 - 6CAP C92 184 4.011 4.116 0.373 - 6CAP C93 185 3.882 4.176 0.572 - 6CAP O10 186 3.783 4.050 0.404 - 6CAP C94 187 3.754 3.951 0.319 - 6CAP O11 188 3.817 3.850 0.299 - 6CAP H80 189 3.888 3.884 0.592 - 6CAP H81 190 4.049 3.954 0.607 - 6CAP H82 191 4.014 3.859 0.467 - 6CAP H83 192 4.045 4.043 0.299 - 6CAP H84 193 4.097 4.132 0.439 - 6CAP H85 194 3.977 4.206 0.320 - 6CAP H86 195 3.805 4.150 0.646 - 6CAP H87 196 3.968 4.197 0.637 - 6CAP H88 197 3.850 4.269 0.525 - 4.33171 4.33171 4.33171 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194000.0 - 197 - 1TET C1 1 3.756 2.800 0.680 - 1TET O1 2 3.641 2.774 0.676 - 1TET C2 3 3.845 2.765 0.562 - 1TET C3 4 3.798 2.673 0.470 - 1TET C4 5 3.881 2.638 0.364 - 1TET C5 6 4.007 2.691 0.350 - 1TET C6 7 4.092 2.639 0.239 - 1TET C7 8 4.149 2.719 0.137 - 1TET C8 9 4.232 2.658 0.042 - 1TET C9 10 4.257 2.519 0.035 - 1TET O2 11 4.335 2.471 -0.067 - 1TET C10 12 4.332 2.334 -0.093 - 1TET C11 13 4.199 2.437 0.129 - 1TET C12 14 4.115 2.497 0.221 - 1TET C13 15 4.133 2.868 0.118 - 1TET C14 16 4.244 2.951 0.086 - 1TET C15 17 4.224 3.088 0.067 - 1TET C16 18 4.096 3.144 0.076 - 1TET C17 19 3.990 3.068 0.109 - 1TET C18 20 4.010 2.930 0.139 - 1TET C19 21 3.851 3.128 0.122 - 1TET N1 22 3.826 3.213 0.008 - 1TET C20 23 3.833 3.214 0.248 - 1TET C21 24 4.055 2.786 0.440 - 1TET C22 25 3.969 2.822 0.547 - 1TET H1 26 3.709 2.618 0.499 - 1TET H2 27 3.851 2.558 0.296 - 1TET H3 28 4.271 2.715 -0.041 - 1TET H4 29 4.391 2.279 -0.020 - 1TET H5 30 4.378 2.328 -0.193 - 1TET H6 31 4.227 2.307 -0.106 - 1TET H7 32 4.207 2.330 0.137 - 1TET H8 33 4.074 2.423 0.291 - 1TET H9 34 4.342 2.910 0.065 - 1TET H10 35 4.302 3.162 0.051 - 1TET H11 36 4.083 3.251 0.061 - 1TET H12 37 3.925 2.865 0.155 - 1TET H13 38 3.772 3.052 0.125 - 1TET H14 39 3.846 3.312 0.017 - 1TET H15 40 3.853 3.155 0.338 - 1TET H16 41 3.729 3.245 0.253 - 1TET H17 42 3.905 3.297 0.247 - 1TET H18 43 4.157 2.821 0.435 - 1TET H19 44 4.009 2.886 0.625 - 2TET C23 45 3.758 3.173 -0.105 - 2TET O3 46 3.733 3.055 -0.108 - 2TET C24 47 3.726 3.277 -0.212 - 2TET C25 48 3.783 3.405 -0.216 - 2TET C26 49 3.751 3.484 -0.328 - 2TET C27 50 3.657 3.443 -0.429 - 2TET C28 51 3.634 3.514 -0.551 - 2TET C29 52 3.740 3.571 -0.633 - 2TET C30 53 3.696 3.645 -0.744 - 2TET C31 54 3.570 3.653 -0.796 - 2TET O4 55 3.558 3.721 -0.910 - 2TET C32 56 3.430 3.727 -0.969 - 2TET C33 57 3.470 3.598 -0.714 - 2TET C34 58 3.502 3.531 -0.595 - 2TET C35 59 3.885 3.564 -0.601 - 2TET C36 60 3.943 3.448 -0.560 - 2TET C37 61 4.083 3.439 -0.531 - 2TET C38 62 4.168 3.547 -0.550 - 2TET C39 63 4.109 3.673 -0.582 - 2TET C40 64 3.970 3.677 -0.609 - 2TET C41 65 4.204 3.791 -0.605 - 2TET N2 66 4.203 3.870 -0.484 - 2TET C42 67 4.163 3.868 -0.730 - 2TET C43 68 3.598 3.311 -0.417 - 2TET C44 69 3.639 3.229 -0.313 - 2TET H20 70 3.861 3.442 -0.150 - 2TET H21 71 3.792 3.583 -0.346 - 2TET H22 72 3.772 3.691 -0.807 - 2TET H23 73 3.355 3.786 -0.914 - 2TET H24 74 3.392 3.624 -0.973 - 2TET H25 75 3.443 3.760 -1.072 - 2TET H26 76 3.365 3.605 -0.742 - 2TET H27 77 3.420 3.488 -0.537 - 2TET H28 78 3.888 3.354 -0.557 - 2TET H29 79 4.111 3.339 -0.498 - 2TET H30 80 4.275 3.532 -0.540 - 2TET H31 81 3.927 3.769 -0.649 - 2TET H32 82 4.303 3.751 -0.624 - 2TET H33 83 4.144 3.847 -0.403 - 2TET H34 84 4.241 3.935 -0.767 - 2TET H35 85 4.073 3.925 -0.706 - 2TET H36 86 4.135 3.808 -0.818 - 2TET H37 87 3.532 3.272 -0.492 - 2TET H38 88 3.585 3.134 -0.311 - 3TET C45 89 4.294 3.971 -0.457 - 3TET O5 90 4.380 3.996 -0.542 - 3TET C46 91 4.302 4.023 -0.320 - 3TET C47 92 4.193 4.028 -0.234 - 3TET C48 93 4.214 4.061 -0.099 - 3TET C49 94 4.340 4.092 -0.051 - 3TET C50 95 4.352 4.149 0.089 - 3TET C51 96 4.331 4.074 0.201 - 3TET C52 97 4.332 4.131 0.329 - 3TET C53 98 4.353 4.272 0.341 - 3TET O6 99 4.354 4.326 0.467 - 3TET C54 100 4.482 4.361 0.511 - 3TET C55 101 4.374 4.355 0.224 - 3TET C56 102 4.370 4.289 0.101 - 3TET C57 103 4.313 3.925 0.192 - 3TET C58 104 4.419 3.845 0.138 - 3TET C59 105 4.404 3.709 0.142 - 3TET C60 106 4.290 3.647 0.197 - 3TET C61 107 4.179 3.728 0.228 - 3TET C62 108 4.193 3.868 0.236 - 3TET C63 109 4.049 3.657 0.254 - 3TET N3 110 3.942 3.716 0.167 - 3TET C64 111 4.004 3.668 0.393 - 3TET C65 112 4.442 4.107 -0.140 - 3TET C66 113 4.428 4.067 -0.271 - 3TET H39 114 4.097 3.997 -0.273 - 3TET H40 115 4.132 4.063 -0.027 - 3TET H41 116 4.314 4.075 0.421 - 3TET H42 117 4.467 4.422 0.601 - 3TET H43 118 4.552 4.412 0.445 - 3TET H44 119 4.521 4.265 0.544 - 3TET H45 120 4.394 4.462 0.234 - 3TET H46 121 4.381 4.341 0.007 - 3TET H47 122 4.511 3.889 0.099 - 3TET H48 123 4.481 3.643 0.102 - 3TET H49 124 4.292 3.539 0.190 - 3TET H50 125 4.113 3.935 0.264 - 3TET H51 126 4.061 3.553 0.226 - 3TET H52 127 3.929 3.817 0.181 - 3TET H53 128 3.910 3.615 0.408 - 3TET H54 129 3.992 3.770 0.430 - 3TET H55 130 4.078 3.610 0.450 - 3TET H56 131 4.540 4.137 -0.103 - 3TET H57 132 4.511 4.075 -0.340 - 4TET C67 133 3.838 3.645 0.109 - 4TET O7 134 3.834 3.528 0.131 - 4TET C68 135 3.735 3.711 0.025 - 4TET C69 136 3.616 3.641 -0.006 - 4TET C70 137 3.518 3.696 -0.087 - 4TET C71 138 3.539 3.827 -0.137 - 4TET C72 139 3.447 3.878 -0.243 - 4TET C73 140 3.389 4.005 -0.237 - 4TET C74 141 3.289 4.038 -0.339 - 4TET C75 142 3.256 3.954 -0.445 - 4TET O8 143 3.169 3.998 -0.538 - 4TET C76 144 3.116 3.896 -0.629 - 4TET C77 145 3.317 3.826 -0.445 - 4TET C78 146 3.404 3.785 -0.337 - 4TET C79 147 3.420 4.115 -0.137 - 4TET C80 148 3.463 4.243 -0.177 - 4TET C81 149 3.515 4.337 -0.085 - 4TET C82 150 3.532 4.299 0.045 - 4TET C83 151 3.494 4.167 0.090 - 4TET C84 152 3.438 4.079 -0.000 - 4TET C85 153 3.525 4.132 0.236 - 4TET N4 154 3.633 4.038 0.244 - 4TET C86 155 3.406 4.064 0.309 - 4TET C87 156 3.656 3.895 -0.107 - 4TET C88 157 3.753 3.843 -0.023 - 4TET H58 158 3.610 3.541 0.038 - 4TET H59 159 3.428 3.642 -0.115 - 4TET H60 160 3.238 4.133 -0.335 - 4TET H61 161 3.043 3.943 -0.697 - 4TET H62 162 3.063 3.815 -0.578 - 4TET H63 163 3.196 3.864 -0.694 - 4TET H64 164 3.291 3.757 -0.525 - 4TET H65 165 3.439 3.683 -0.334 - 4TET H66 166 3.468 4.276 -0.280 - 4TET H67 167 3.548 4.437 -0.115 - 4TET H68 168 3.569 4.374 0.115 - 4TET H69 169 3.418 3.978 0.036 - 4TET H70 170 3.537 4.223 0.296 - 4TET H71 171 3.618 3.950 0.194 - 4TET H72 172 3.323 4.135 0.310 - 4TET H73 173 3.424 4.031 0.411 - 4TET H74 174 3.384 3.969 0.260 - 4TET H75 175 3.672 3.991 -0.154 - 4TET H76 176 3.843 3.900 0.002 - 5CAP C89 177 3.733 2.941 0.867 - 5CAP O9 178 3.819 2.858 0.782 - 5CAP H77 179 3.667 3.003 0.805 - 5CAP H78 180 3.797 3.002 0.931 - 5CAP H79 181 3.670 2.878 0.931 - 6CAP C90 182 3.875 4.332 0.484 - 6CAP C91 183 3.905 4.220 0.387 - 6CAP C92 184 3.983 4.119 0.477 - 6CAP C93 185 3.993 4.263 0.266 - 6CAP O10 186 3.772 4.185 0.348 - 6CAP C94 187 3.758 4.070 0.278 - 6CAP O11 188 3.845 3.993 0.236 - 6CAP H80 189 3.968 4.383 0.508 - 6CAP H81 190 3.836 4.284 0.574 - 6CAP H82 191 3.808 4.412 0.452 - 6CAP H83 192 4.031 4.043 0.413 - 6CAP H84 193 3.913 4.065 0.542 - 6CAP H85 194 4.053 4.175 0.539 - 6CAP H86 195 4.078 4.320 0.305 - 6CAP H87 196 4.041 4.184 0.207 - 6CAP H88 197 3.940 4.331 0.200 - 4.33055 4.33055 4.33055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194400.0 - 197 - 1TET C1 1 3.867 3.139 0.717 - 1TET O1 2 3.778 3.056 0.738 - 1TET C2 3 3.960 3.122 0.599 - 1TET C3 4 3.957 3.003 0.519 - 1TET C4 5 4.043 2.994 0.409 - 1TET C5 6 4.123 3.098 0.368 - 1TET C6 7 4.222 3.089 0.251 - 1TET C7 8 4.209 3.020 0.132 - 1TET C8 9 4.321 3.002 0.048 - 1TET C9 10 4.442 3.059 0.075 - 1TET O2 11 4.557 3.038 0.006 - 1TET C10 12 4.538 3.032 -0.136 - 1TET C11 13 4.459 3.128 0.197 - 1TET C12 14 4.349 3.138 0.280 - 1TET C13 15 4.089 2.955 0.087 - 1TET C14 16 4.082 2.822 0.039 - 1TET C15 17 3.962 2.762 0.003 - 1TET C16 18 3.844 2.832 0.013 - 1TET C17 19 3.846 2.966 0.064 - 1TET C18 20 3.967 3.026 0.102 - 1TET C19 21 3.715 3.039 0.072 - 1TET N1 22 3.696 3.128 -0.040 - 1TET C20 23 3.703 3.125 0.197 - 1TET C21 24 4.127 3.216 0.453 - 1TET C22 25 4.041 3.226 0.569 - 1TET H1 26 3.899 2.917 0.552 - 1TET H2 27 4.053 2.905 0.348 - 1TET H3 28 4.305 2.939 -0.040 - 1TET H4 29 4.637 3.027 -0.181 - 1TET H5 30 4.485 3.124 -0.164 - 1TET H6 31 4.479 2.944 -0.164 - 1TET H7 32 4.557 3.168 0.224 - 1TET H8 33 4.370 3.185 0.376 - 1TET H9 34 4.176 2.768 0.036 - 1TET H10 35 3.959 2.659 -0.031 - 1TET H11 36 3.753 2.782 -0.018 - 1TET H12 37 3.957 3.129 0.134 - 1TET H13 38 3.634 2.966 0.082 - 1TET H14 39 3.713 3.228 -0.025 - 1TET H15 40 3.598 3.155 0.204 - 1TET H16 41 3.766 3.214 0.186 - 1TET H17 42 3.741 3.077 0.288 - 1TET H18 43 4.188 3.302 0.427 - 1TET H19 44 4.045 3.315 0.630 - 2TET C23 45 3.633 3.083 -0.155 - 2TET O3 46 3.598 2.966 -0.177 - 2TET C24 47 3.611 3.183 -0.260 - 2TET C25 48 3.699 3.299 -0.269 - 2TET C26 49 3.674 3.399 -0.364 - 2TET C27 50 3.578 3.385 -0.461 - 2TET C28 51 3.545 3.493 -0.563 - 2TET C29 52 3.647 3.569 -0.617 - 2TET C30 53 3.609 3.674 -0.701 - 2TET C31 54 3.477 3.700 -0.739 - 2TET O4 55 3.435 3.797 -0.822 - 2TET C32 56 3.533 3.890 -0.880 - 2TET C33 57 3.379 3.618 -0.689 - 2TET C34 58 3.410 3.517 -0.597 - 2TET C35 59 3.793 3.539 -0.613 - 2TET C36 60 3.840 3.407 -0.631 - 2TET C37 61 3.979 3.380 -0.634 - 2TET C38 62 4.068 3.478 -0.610 - 2TET C39 63 4.031 3.611 -0.604 - 2TET C40 64 3.893 3.640 -0.599 - 2TET C41 65 4.139 3.719 -0.599 - 2TET N2 66 4.147 3.773 -0.466 - 2TET C42 67 4.132 3.831 -0.705 - 2TET C43 68 3.492 3.269 -0.451 - 2TET C44 69 3.506 3.174 -0.353 - 2TET H20 70 3.778 3.316 -0.197 - 2TET H21 71 3.733 3.491 -0.366 - 2TET H22 72 3.682 3.736 -0.752 - 2TET H23 73 3.614 3.842 -0.935 - 2TET H24 74 3.572 3.943 -0.792 - 2TET H25 75 3.472 3.952 -0.946 - 2TET H26 76 3.274 3.631 -0.714 - 2TET H27 77 3.327 3.461 -0.554 - 2TET H28 78 3.778 3.320 -0.642 - 2TET H29 79 4.013 3.277 -0.639 - 2TET H30 80 4.174 3.454 -0.602 - 2TET H31 81 3.868 3.744 -0.600 - 2TET H32 82 4.235 3.667 -0.609 - 2TET H33 83 4.070 3.755 -0.400 - 2TET H34 84 4.144 3.792 -0.807 - 2TET H35 85 4.206 3.909 -0.690 - 2TET H36 86 4.034 3.878 -0.698 - 2TET H37 87 3.407 3.259 -0.518 - 2TET H38 88 3.432 3.095 -0.345 - 3TET C45 89 4.258 3.835 -0.418 - 3TET O5 90 4.360 3.844 -0.488 - 3TET C46 91 4.271 3.858 -0.273 - 3TET C47 92 4.166 3.840 -0.181 - 3TET C48 93 4.200 3.855 -0.040 - 3TET C49 94 4.322 3.903 0.006 - 3TET C50 95 4.344 3.930 0.149 - 3TET C51 96 4.306 3.841 0.255 - 3TET C52 97 4.307 3.889 0.384 - 3TET C53 98 4.359 4.015 0.417 - 3TET O6 99 4.362 4.050 0.549 - 3TET C54 100 4.477 4.123 0.598 - 3TET C55 101 4.392 4.103 0.310 - 3TET C56 102 4.391 4.060 0.181 - 3TET C57 103 4.273 3.704 0.235 - 3TET C58 104 4.369 3.608 0.205 - 3TET C59 105 4.332 3.476 0.173 - 3TET C60 106 4.204 3.431 0.184 - 3TET C61 107 4.103 3.525 0.221 - 3TET C62 108 4.138 3.660 0.238 - 3TET C63 109 3.963 3.487 0.243 - 3TET N3 110 3.877 3.566 0.156 - 3TET C64 111 3.908 3.504 0.385 - 3TET C65 112 4.422 3.926 -0.090 - 3TET C66 113 4.396 3.908 -0.228 - 3TET H39 114 4.069 3.798 -0.205 - 3TET H40 115 4.126 3.839 0.038 - 3TET H41 116 4.286 3.832 0.474 - 3TET H42 117 4.477 4.231 0.579 - 3TET H43 118 4.568 4.079 0.556 - 3TET H44 119 4.481 4.115 0.707 - 3TET H45 120 4.428 4.204 0.325 - 3TET H46 121 4.412 4.129 0.100 - 3TET H47 122 4.471 3.634 0.180 - 3TET H48 123 4.404 3.406 0.132 - 3TET H49 124 4.172 3.330 0.161 - 3TET H50 125 4.067 3.740 0.256 - 3TET H51 126 3.944 3.382 0.218 - 3TET H52 127 3.881 3.666 0.176 - 3TET H53 128 3.991 3.484 0.455 - 3TET H54 129 3.822 3.440 0.407 - 3TET H55 130 3.878 3.608 0.399 - 3TET H56 131 4.516 3.964 -0.052 - 3TET H57 132 4.479 3.930 -0.294 - 4TET C67 133 3.793 3.521 0.049 - 4TET O7 134 3.776 3.402 0.039 - 4TET C68 135 3.728 3.620 -0.046 - 4TET C69 136 3.786 3.742 -0.085 - 4TET C70 137 3.711 3.835 -0.164 - 4TET C71 138 3.588 3.801 -0.215 - 4TET C72 139 3.516 3.905 -0.300 - 4TET C73 140 3.498 4.043 -0.266 - 4TET C74 141 3.427 4.125 -0.353 - 4TET C75 142 3.383 4.083 -0.480 - 4TET O8 143 3.311 4.173 -0.555 - 4TET C76 144 3.284 4.141 -0.694 - 4TET C77 145 3.398 3.952 -0.516 - 4TET C78 146 3.458 3.864 -0.423 - 4TET C79 147 3.534 4.102 -0.133 - 4TET C80 148 3.587 4.232 -0.130 - 4TET C81 149 3.616 4.298 -0.009 - 4TET C82 150 3.587 4.230 0.109 - 4TET C83 151 3.539 4.102 0.115 - 4TET C84 152 3.511 4.037 -0.009 - 4TET C85 153 3.529 4.023 0.248 - 4TET N4 154 3.636 3.916 0.237 - 4TET C86 155 3.389 3.969 0.276 - 4TET C87 156 3.532 3.682 -0.179 - 4TET C88 157 3.600 3.592 -0.096 - 4TET H58 158 3.891 3.759 -0.060 - 4TET H59 159 3.752 3.931 -0.194 - 4TET H60 160 3.401 4.228 -0.337 - 4TET H61 161 3.372 4.101 -0.745 - 4TET H62 162 3.250 4.233 -0.742 - 4TET H63 163 3.205 4.067 -0.706 - 4TET H64 164 3.356 3.917 -0.610 - 4TET H65 165 3.462 3.760 -0.455 - 4TET H66 166 3.608 4.279 -0.226 - 4TET H67 167 3.659 4.397 0.000 - 4TET H68 168 3.609 4.288 0.197 - 4TET H69 169 3.471 3.936 -0.018 - 4TET H70 170 3.554 4.089 0.331 - 4TET H71 171 3.631 3.844 0.166 - 4TET H72 172 3.386 3.916 0.371 - 4TET H73 173 3.362 3.906 0.189 - 4TET H74 174 3.321 4.054 0.288 - 4TET H75 175 3.436 3.655 -0.223 - 4TET H76 176 3.562 3.493 -0.072 - 5CAP C89 177 3.799 3.259 0.904 - 5CAP O9 178 3.886 3.249 0.793 - 5CAP H77 179 3.801 3.178 0.976 - 5CAP H78 180 3.695 3.266 0.869 - 5CAP H79 181 3.818 3.355 0.952 - 6CAP C90 182 3.995 3.979 0.489 - 6CAP C91 183 3.932 4.085 0.388 - 6CAP C92 184 4.023 4.110 0.264 - 6CAP C93 185 3.912 4.222 0.460 - 6CAP O10 186 3.797 4.045 0.349 - 6CAP C94 187 3.762 3.934 0.283 - 6CAP O11 188 3.835 3.840 0.262 - 6CAP H80 189 4.014 3.882 0.441 - 6CAP H81 190 3.929 3.968 0.576 - 6CAP H82 191 4.091 4.019 0.524 - 6CAP H83 192 4.120 4.142 0.304 - 6CAP H84 193 3.989 4.192 0.202 - 6CAP H85 194 4.027 4.015 0.208 - 6CAP H86 195 3.858 4.291 0.394 - 6CAP H87 196 3.851 4.206 0.550 - 6CAP H88 197 4.012 4.259 0.487 - 4.31081 4.31081 4.31081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194600.0 - 197 - 1TET C1 1 3.802 2.877 0.702 - 1TET O1 2 3.686 2.838 0.709 - 1TET C2 3 3.887 2.829 0.587 - 1TET C3 4 3.852 2.713 0.517 - 1TET C4 5 3.922 2.671 0.410 - 1TET C5 6 4.042 2.732 0.370 - 1TET C6 7 4.138 2.686 0.268 - 1TET C7 8 4.193 2.765 0.159 - 1TET C8 9 4.295 2.705 0.084 - 1TET C9 10 4.348 2.580 0.111 - 1TET O2 11 4.456 2.543 0.033 - 1TET C10 12 4.536 2.434 0.077 - 1TET C11 13 4.292 2.507 0.215 - 1TET C12 14 4.185 2.556 0.292 - 1TET C13 15 4.145 2.902 0.130 - 1TET C14 16 4.240 3.008 0.136 - 1TET C15 17 4.203 3.137 0.125 - 1TET C16 18 4.069 3.172 0.119 - 1TET C17 19 3.969 3.073 0.109 - 1TET C18 20 4.012 2.941 0.125 - 1TET C19 21 3.822 3.101 0.102 - 1TET N1 22 3.788 3.186 -0.012 - 1TET C20 23 3.780 3.179 0.223 - 1TET C21 24 4.072 2.853 0.438 - 1TET C22 25 3.997 2.900 0.548 - 1TET H1 26 3.762 2.660 0.547 - 1TET H2 27 3.892 2.587 0.347 - 1TET H3 28 4.332 2.760 -0.002 - 1TET H4 29 4.577 2.459 0.176 - 1TET H5 30 4.619 2.425 0.007 - 1TET H6 31 4.478 2.342 0.082 - 1TET H7 32 4.327 2.408 0.243 - 1TET H8 33 4.143 2.492 0.370 - 1TET H9 34 4.346 2.988 0.149 - 1TET H10 35 4.281 3.211 0.133 - 1TET H11 36 4.043 3.277 0.110 - 1TET H12 37 3.938 2.863 0.127 - 1TET H13 38 3.767 3.005 0.104 - 1TET H14 39 3.813 3.285 -0.006 - 1TET H15 40 3.802 3.127 0.317 - 1TET H16 41 3.673 3.198 0.226 - 1TET H17 42 3.844 3.267 0.234 - 1TET H18 43 4.157 2.910 0.402 - 1TET H19 44 4.014 2.996 0.593 - 2TET C23 45 3.733 3.144 -0.129 - 2TET O3 46 3.713 3.020 -0.137 - 2TET C24 47 3.690 3.232 -0.238 - 2TET C25 48 3.750 3.355 -0.267 - 2TET C26 49 3.709 3.444 -0.373 - 2TET C27 50 3.605 3.406 -0.455 - 2TET C28 51 3.558 3.496 -0.557 - 2TET C29 52 3.638 3.573 -0.642 - 2TET C30 53 3.581 3.651 -0.749 - 2TET C31 54 3.449 3.656 -0.769 - 2TET O4 55 3.412 3.735 -0.878 - 2TET C32 56 3.274 3.758 -0.896 - 2TET C33 57 3.367 3.581 -0.684 - 2TET C34 58 3.425 3.503 -0.587 - 2TET C35 59 3.788 3.572 -0.630 - 2TET C36 60 3.869 3.464 -0.654 - 2TET C37 61 4.008 3.471 -0.655 - 2TET C38 62 4.078 3.594 -0.635 - 2TET C39 63 4.001 3.708 -0.621 - 2TET C40 64 3.864 3.694 -0.618 - 2TET C41 65 4.072 3.845 -0.615 - 2TET N2 66 4.125 3.857 -0.482 - 2TET C42 67 3.978 3.962 -0.653 - 2TET C43 68 3.549 3.276 -0.435 - 2TET C44 69 3.592 3.192 -0.329 - 2TET H20 70 3.830 3.388 -0.201 - 2TET H21 71 3.745 3.546 -0.371 - 2TET H22 72 3.646 3.710 -0.813 - 2TET H23 73 3.228 3.798 -0.805 - 2TET H24 74 3.232 3.665 -0.933 - 2TET H25 75 3.256 3.830 -0.976 - 2TET H26 76 3.261 3.576 -0.708 - 2TET H27 77 3.361 3.442 -0.525 - 2TET H28 78 3.829 3.364 -0.665 - 2TET H29 79 4.058 3.376 -0.673 - 2TET H30 80 4.186 3.589 -0.634 - 2TET H31 81 3.800 3.781 -0.610 - 2TET H32 82 4.158 3.844 -0.682 - 2TET H33 83 4.092 3.793 -0.410 - 2TET H34 84 3.899 3.969 -0.578 - 2TET H35 85 3.940 3.951 -0.755 - 2TET H36 86 4.034 4.056 -0.653 - 2TET H37 87 3.469 3.235 -0.496 - 2TET H38 88 3.545 3.095 -0.313 - 3TET C45 89 4.230 3.938 -0.444 - 3TET O5 90 4.289 4.000 -0.532 - 3TET C46 91 4.267 3.957 -0.295 - 3TET C47 92 4.175 3.918 -0.196 - 3TET C48 93 4.205 3.936 -0.061 - 3TET C49 94 4.318 4.014 -0.023 - 3TET C50 95 4.336 4.061 0.114 - 3TET C51 96 4.311 3.976 0.227 - 3TET C52 97 4.316 4.024 0.361 - 3TET C53 98 4.355 4.153 0.391 - 3TET O6 99 4.375 4.182 0.523 - 3TET C54 100 4.385 4.317 0.556 - 3TET C55 101 4.379 4.239 0.276 - 3TET C56 102 4.370 4.194 0.143 - 3TET C57 103 4.286 3.831 0.209 - 3TET C58 104 4.377 3.741 0.140 - 3TET C59 105 4.340 3.607 0.124 - 3TET C60 106 4.219 3.562 0.172 - 3TET C61 107 4.128 3.646 0.234 - 3TET C62 108 4.163 3.774 0.256 - 3TET C63 109 3.998 3.579 0.271 - 3TET N3 110 3.882 3.641 0.210 - 3TET C64 111 3.975 3.592 0.419 - 3TET C65 112 4.406 4.055 -0.123 - 3TET C66 113 4.384 4.024 -0.256 - 3TET H39 114 4.075 3.876 -0.208 - 3TET H40 115 4.135 3.909 0.018 - 3TET H41 116 4.304 3.962 0.449 - 3TET H42 117 4.481 4.348 0.514 - 3TET H43 118 4.386 4.326 0.666 - 3TET H44 119 4.307 4.377 0.510 - 3TET H45 120 4.417 4.338 0.298 - 3TET H46 121 4.392 4.263 0.061 - 3TET H47 122 4.472 3.780 0.106 - 3TET H48 123 4.410 3.543 0.073 - 3TET H49 124 4.189 3.459 0.151 - 3TET H50 125 4.087 3.835 0.304 - 3TET H51 126 4.001 3.471 0.255 - 3TET H52 127 3.852 3.735 0.232 - 3TET H53 128 3.962 3.699 0.439 - 3TET H54 129 4.065 3.556 0.471 - 3TET H55 130 3.892 3.526 0.443 - 3TET H56 131 4.501 4.101 -0.096 - 3TET H57 132 4.459 4.056 -0.329 - 4TET C67 133 3.828 3.588 0.093 - 4TET O7 134 3.845 3.469 0.064 - 4TET C68 135 3.770 3.678 -0.013 - 4TET C69 136 3.657 3.644 -0.086 - 4TET C70 137 3.593 3.731 -0.169 - 4TET C71 138 3.647 3.851 -0.202 - 4TET C72 139 3.583 3.937 -0.297 - 4TET C73 140 3.543 4.070 -0.275 - 4TET C74 141 3.478 4.143 -0.378 - 4TET C75 142 3.458 4.091 -0.504 - 4TET O8 143 3.399 4.188 -0.588 - 4TET C76 144 3.389 4.151 -0.729 - 4TET C77 145 3.497 3.963 -0.529 - 4TET C78 146 3.549 3.888 -0.423 - 4TET C79 147 3.542 4.137 -0.140 - 4TET C80 148 3.579 4.274 -0.136 - 4TET C81 149 3.596 4.337 -0.012 - 4TET C82 150 3.563 4.275 0.105 - 4TET C83 151 3.530 4.136 0.104 - 4TET C84 152 3.514 4.069 -0.019 - 4TET C85 153 3.509 4.070 0.238 - 4TET N4 154 3.613 3.974 0.276 - 4TET C86 155 3.376 4.003 0.254 - 4TET C87 156 3.752 3.891 -0.127 - 4TET C88 157 3.816 3.811 -0.030 - 4TET H58 158 3.605 3.553 -0.059 - 4TET H59 159 3.505 3.691 -0.221 - 4TET H60 160 3.436 4.239 -0.355 - 4TET H61 161 3.307 4.081 -0.746 - 4TET H62 162 3.482 4.110 -0.768 - 4TET H63 163 3.362 4.234 -0.795 - 4TET H64 164 3.489 3.925 -0.630 - 4TET H65 165 3.580 3.789 -0.454 - 4TET H66 166 3.601 4.317 -0.233 - 4TET H67 167 3.620 4.443 -0.016 - 4TET H68 168 3.556 4.333 0.197 - 4TET H69 169 3.489 3.965 -0.003 - 4TET H70 170 3.515 4.146 0.316 - 4TET H71 171 3.605 3.883 0.230 - 4TET H72 172 3.364 3.960 0.354 - 4TET H73 173 3.359 3.915 0.190 - 4TET H74 174 3.301 4.081 0.241 - 4TET H75 175 3.788 3.992 -0.142 - 4TET H76 176 3.902 3.844 0.026 - 5CAP C89 177 3.782 2.989 0.906 - 5CAP O9 178 3.853 2.974 0.777 - 5CAP H77 179 3.845 3.043 0.978 - 5CAP H78 180 3.777 2.888 0.949 - 5CAP H79 181 3.684 3.038 0.906 - 6CAP C90 182 3.893 4.346 0.302 - 6CAP C91 183 3.906 4.189 0.303 - 6CAP C92 184 3.983 4.162 0.433 - 6CAP C93 185 3.977 4.150 0.177 - 6CAP O10 186 3.772 4.144 0.309 - 6CAP C94 187 3.743 4.017 0.300 - 6CAP O11 188 3.822 3.929 0.311 - 6CAP H80 189 3.862 4.384 0.205 - 6CAP H81 190 3.994 4.383 0.319 - 6CAP H82 191 3.822 4.384 0.377 - 6CAP H83 192 3.926 4.205 0.516 - 6CAP H84 193 4.084 4.205 0.429 - 6CAP H85 194 3.992 4.055 0.457 - 6CAP H86 195 3.984 4.042 0.165 - 6CAP H87 196 3.931 4.187 0.085 - 6CAP H88 197 4.084 4.176 0.175 - 4.32659 4.32659 4.32659 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194800.0 - 197 - 1TET C1 1 4.255 2.959 0.767 - 1TET O1 2 4.338 2.906 0.843 - 1TET C2 3 4.230 2.896 0.634 - 1TET C3 4 4.320 2.802 0.580 - 1TET C4 5 4.292 2.736 0.462 - 1TET C5 6 4.178 2.766 0.386 - 1TET C6 7 4.150 2.690 0.262 - 1TET C7 8 4.104 2.748 0.140 - 1TET C8 9 4.089 2.660 0.028 - 1TET C9 10 4.100 2.520 0.035 - 1TET O2 11 4.081 2.443 -0.078 - 1TET C10 12 4.068 2.303 -0.054 - 1TET C11 13 4.143 2.470 0.159 - 1TET C12 14 4.163 2.548 0.274 - 1TET C13 15 4.076 2.891 0.128 - 1TET C14 16 4.176 2.982 0.149 - 1TET C15 17 4.146 3.117 0.161 - 1TET C16 18 4.016 3.159 0.147 - 1TET C17 19 3.914 3.071 0.120 - 1TET C18 20 3.939 2.937 0.118 - 1TET C19 21 3.774 3.124 0.099 - 1TET N1 22 3.765 3.214 -0.017 - 1TET C20 23 3.726 3.205 0.215 - 1TET C21 24 4.089 2.860 0.439 - 1TET C22 25 4.119 2.926 0.557 - 1TET H1 26 4.415 2.786 0.630 - 1TET H2 27 4.373 2.673 0.426 - 1TET H3 28 4.059 2.701 -0.068 - 1TET H4 29 3.990 2.291 0.021 - 1TET H5 30 4.161 2.256 -0.020 - 1TET H6 31 4.047 2.252 -0.149 - 1TET H7 32 4.164 2.364 0.172 - 1TET H8 33 4.199 2.503 0.367 - 1TET H9 34 4.279 2.947 0.160 - 1TET H10 35 4.218 3.198 0.178 - 1TET H11 36 4.006 3.267 0.156 - 1TET H12 37 3.853 2.871 0.122 - 1TET H13 38 3.704 3.041 0.092 - 1TET H14 39 3.768 3.315 -0.002 - 1TET H15 40 3.791 3.291 0.234 - 1TET H16 41 3.721 3.148 0.308 - 1TET H17 42 3.623 3.238 0.198 - 1TET H18 43 3.994 2.874 0.389 - 1TET H19 44 4.052 3.005 0.590 - 2TET C23 45 3.722 3.161 -0.138 - 2TET O3 46 3.689 3.045 -0.141 - 2TET C24 47 3.685 3.255 -0.253 - 2TET C25 48 3.605 3.207 -0.362 - 2TET C26 49 3.573 3.291 -0.470 - 2TET C27 50 3.626 3.430 -0.478 - 2TET C28 51 3.602 3.517 -0.592 - 2TET C29 52 3.706 3.591 -0.661 - 2TET C30 53 3.672 3.685 -0.761 - 2TET C31 54 3.539 3.691 -0.806 - 2TET O4 55 3.494 3.767 -0.906 - 2TET C32 56 3.593 3.823 -0.995 - 2TET C33 57 3.439 3.618 -0.741 - 2TET C34 58 3.466 3.528 -0.635 - 2TET C35 59 3.851 3.565 -0.634 - 2TET C36 60 3.896 3.433 -0.627 - 2TET C37 61 4.032 3.398 -0.623 - 2TET C38 62 4.123 3.504 -0.604 - 2TET C39 63 4.083 3.638 -0.608 - 2TET C40 64 3.945 3.670 -0.626 - 2TET C41 65 4.187 3.751 -0.608 - 2TET N2 66 4.178 3.833 -0.487 - 2TET C42 67 4.185 3.838 -0.735 - 2TET C43 68 3.709 3.475 -0.365 - 2TET C44 69 3.747 3.382 -0.262 - 2TET H20 70 3.560 3.108 -0.359 - 2TET H21 71 3.510 3.249 -0.548 - 2TET H22 72 3.749 3.739 -0.814 - 2TET H23 73 3.536 3.876 -1.072 - 2TET H24 74 3.654 3.741 -1.035 - 2TET H25 75 3.656 3.896 -0.943 - 2TET H26 76 3.336 3.624 -0.775 - 2TET H27 77 3.389 3.466 -0.590 - 2TET H28 78 3.820 3.355 -0.635 - 2TET H29 79 4.057 3.293 -0.637 - 2TET H30 80 4.225 3.466 -0.594 - 2TET H31 81 3.914 3.772 -0.636 - 2TET H32 82 4.285 3.703 -0.600 - 2TET H33 83 4.087 3.847 -0.444 - 2TET H34 84 4.229 3.780 -0.818 - 2TET H35 85 4.234 3.934 -0.719 - 2TET H36 86 4.085 3.864 -0.770 - 2TET H37 87 3.755 3.573 -0.376 - 2TET H38 88 3.815 3.416 -0.184 - 3TET C45 89 4.286 3.902 -0.428 - 3TET O5 90 4.396 3.892 -0.473 - 3TET C46 91 4.275 3.966 -0.296 - 3TET C47 92 4.384 4.036 -0.244 - 3TET C48 93 4.393 4.068 -0.106 - 3TET C49 94 4.289 4.040 -0.018 - 3TET C50 95 4.300 4.072 0.127 - 3TET C51 96 4.249 3.983 0.229 - 3TET C52 97 4.242 4.021 0.367 - 3TET C53 98 4.285 4.151 0.400 - 3TET O6 99 4.273 4.190 0.531 - 3TET C54 100 4.378 4.286 0.575 - 3TET C55 101 4.334 4.239 0.298 - 3TET C56 102 4.338 4.198 0.169 - 3TET C57 103 4.225 3.841 0.197 - 3TET C58 104 4.317 3.764 0.123 - 3TET C59 105 4.287 3.630 0.104 - 3TET C60 106 4.178 3.569 0.154 - 3TET C61 107 4.091 3.643 0.233 - 3TET C62 108 4.115 3.781 0.252 - 3TET C63 109 3.961 3.591 0.289 - 3TET N3 110 3.864 3.667 0.209 - 3TET C64 111 3.928 3.616 0.437 - 3TET C65 112 4.178 3.979 -0.070 - 3TET C66 113 4.166 3.945 -0.205 - 3TET H39 114 4.473 4.061 -0.301 - 3TET H40 115 4.485 4.108 -0.065 - 3TET H41 116 4.218 3.954 0.447 - 3TET H42 117 4.350 4.391 0.566 - 3TET H43 118 4.479 4.260 0.541 - 3TET H44 119 4.386 4.277 0.684 - 3TET H45 120 4.355 4.342 0.321 - 3TET H46 121 4.370 4.274 0.098 - 3TET H47 122 4.409 3.808 0.088 - 3TET H48 123 4.359 3.579 0.041 - 3TET H49 124 4.158 3.465 0.132 - 3TET H50 125 4.044 3.843 0.304 - 3TET H51 126 3.954 3.482 0.283 - 3TET H52 127 3.852 3.767 0.224 - 3TET H53 128 3.908 3.722 0.457 - 3TET H54 129 4.007 3.581 0.505 - 3TET H55 130 3.833 3.566 0.457 - 3TET H56 131 4.096 3.967 -0.001 - 3TET H57 132 4.078 3.892 -0.244 - 4TET C67 133 3.797 3.606 0.101 - 4TET O7 134 3.821 3.491 0.070 - 4TET C68 135 3.717 3.685 -0.000 - 4TET C69 136 3.619 3.626 -0.080 - 4TET C70 137 3.558 3.701 -0.187 - 4TET C71 138 3.597 3.835 -0.212 - 4TET C72 139 3.534 3.913 -0.321 - 4TET C73 140 3.493 4.047 -0.303 - 4TET C74 141 3.426 4.111 -0.406 - 4TET C75 142 3.401 4.045 -0.528 - 4TET O8 143 3.335 4.113 -0.629 - 4TET C76 144 3.234 4.205 -0.587 - 4TET C77 145 3.442 3.916 -0.543 - 4TET C78 146 3.504 3.847 -0.441 - 4TET C79 147 3.512 4.127 -0.185 - 4TET C80 148 3.573 4.257 -0.191 - 4TET C81 149 3.595 4.321 -0.070 - 4TET C82 150 3.549 4.269 0.053 - 4TET C83 151 3.475 4.149 0.061 - 4TET C84 152 3.461 4.076 -0.062 - 4TET C85 153 3.452 4.084 0.194 - 4TET N4 154 3.561 3.987 0.218 - 4TET C86 155 3.315 4.016 0.206 - 4TET C87 156 3.697 3.889 -0.127 - 4TET C88 157 3.760 3.817 -0.027 - 4TET H58 158 3.579 3.526 -0.058 - 4TET H59 159 3.482 3.652 -0.249 - 4TET H60 160 3.387 4.211 -0.390 - 4TET H61 161 3.176 4.167 -0.503 - 4TET H62 162 3.168 4.215 -0.674 - 4TET H63 163 3.263 4.304 -0.556 - 4TET H64 164 3.429 3.860 -0.635 - 4TET H65 165 3.532 3.743 -0.450 - 4TET H66 166 3.621 4.292 -0.282 - 4TET H67 167 3.648 4.417 -0.074 - 4TET H68 168 3.570 4.305 0.153 - 4TET H69 169 3.408 3.981 -0.067 - 4TET H70 170 3.448 4.168 0.264 - 4TET H71 171 3.567 3.913 0.148 - 4TET H72 172 3.300 3.994 0.312 - 4TET H73 173 3.311 3.924 0.146 - 4TET H74 174 3.237 4.081 0.167 - 4TET H75 175 3.724 3.993 -0.138 - 4TET H76 176 3.833 3.876 0.028 - 5CAP C89 177 4.210 3.128 0.925 - 5CAP O9 178 4.187 3.071 0.798 - 5CAP H77 179 4.165 3.064 1.002 - 5CAP H78 180 4.160 3.225 0.926 - 5CAP H79 181 4.316 3.147 0.948 - 6CAP C90 182 3.805 4.322 0.430 - 6CAP C91 183 3.817 4.172 0.396 - 6CAP C92 184 3.840 4.103 0.534 - 6CAP C93 185 3.943 4.163 0.305 - 6CAP O10 186 3.689 4.140 0.348 - 6CAP C94 187 3.676 4.020 0.280 - 6CAP O11 188 3.758 3.926 0.282 - 6CAP H80 189 3.788 4.384 0.341 - 6CAP H81 190 3.900 4.357 0.470 - 6CAP H82 191 3.732 4.343 0.509 - 6CAP H83 192 3.806 3.999 0.535 - 6CAP H84 193 3.789 4.160 0.613 - 6CAP H85 194 3.943 4.107 0.570 - 6CAP H86 195 4.030 4.204 0.357 - 6CAP H87 196 3.968 4.058 0.278 - 6CAP H88 197 3.918 4.217 0.214 - 4.34000 4.34000 4.34000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 195000.0 - 197 - 1TET C1 1 4.470 2.849 0.588 - 1TET O1 2 4.587 2.820 0.562 - 1TET C2 3 4.364 2.778 0.506 - 1TET C3 4 4.402 2.679 0.413 - 1TET C4 5 4.306 2.620 0.335 - 1TET C5 6 4.170 2.653 0.345 - 1TET C6 7 4.078 2.593 0.247 - 1TET C7 8 3.987 2.674 0.171 - 1TET C8 9 3.887 2.610 0.099 - 1TET C9 10 3.877 2.467 0.086 - 1TET O2 11 3.785 2.411 0.004 - 1TET C10 12 3.784 2.267 -0.024 - 1TET C11 13 3.965 2.386 0.167 - 1TET C12 14 4.067 2.452 0.247 - 1TET C13 15 4.000 2.826 0.151 - 1TET C14 16 4.124 2.883 0.117 - 1TET C15 17 4.132 3.021 0.097 - 1TET C16 18 4.021 3.100 0.112 - 1TET C17 19 3.896 3.047 0.154 - 1TET C18 20 3.884 2.907 0.164 - 1TET C19 21 3.775 3.136 0.161 - 1TET N1 22 3.764 3.224 0.046 - 1TET C20 23 3.779 3.224 0.287 - 1TET C21 24 4.127 2.743 0.443 - 1TET C22 25 4.225 2.811 0.520 - 1TET H1 26 4.503 2.641 0.406 - 1TET H2 27 4.335 2.549 0.258 - 1TET H3 28 3.817 2.663 0.036 - 1TET H4 29 3.881 2.219 -0.034 - 1TET H5 30 3.728 2.250 -0.117 - 1TET H6 31 3.733 2.212 0.056 - 1TET H7 32 3.948 2.279 0.173 - 1TET H8 33 4.132 2.395 0.313 - 1TET H9 34 4.209 2.817 0.107 - 1TET H10 35 4.231 3.053 0.064 - 1TET H11 36 4.025 3.207 0.102 - 1TET H12 37 3.783 2.869 0.178 - 1TET H13 38 3.680 3.082 0.173 - 1TET H14 39 3.787 3.323 0.046 - 1TET H15 40 3.876 3.275 0.292 - 1TET H16 41 3.764 3.162 0.375 - 1TET H17 42 3.698 3.298 0.282 - 1TET H18 43 4.023 2.769 0.459 - 1TET H19 44 4.205 2.889 0.593 - 2TET C23 45 3.705 3.175 -0.074 - 2TET O3 46 3.638 3.070 -0.069 - 2TET C24 47 3.719 3.246 -0.200 - 2TET C25 48 3.682 3.185 -0.320 - 2TET C26 49 3.661 3.258 -0.435 - 2TET C27 50 3.681 3.398 -0.440 - 2TET C28 51 3.651 3.480 -0.557 - 2TET C29 52 3.755 3.548 -0.631 - 2TET C30 53 3.718 3.642 -0.730 - 2TET C31 54 3.586 3.665 -0.763 - 2TET O4 55 3.540 3.746 -0.866 - 2TET C32 56 3.631 3.774 -0.974 - 2TET C33 57 3.484 3.594 -0.695 - 2TET C34 58 3.515 3.499 -0.591 - 2TET C35 59 3.903 3.532 -0.600 - 2TET C36 60 3.971 3.409 -0.590 - 2TET C37 61 4.106 3.401 -0.576 - 2TET C38 62 4.182 3.517 -0.576 - 2TET C39 63 4.122 3.645 -0.588 - 2TET C40 64 3.982 3.654 -0.591 - 2TET C41 65 4.206 3.769 -0.578 - 2TET N2 66 4.202 3.836 -0.453 - 2TET C42 67 4.176 3.850 -0.700 - 2TET C43 68 3.731 3.457 -0.326 - 2TET C44 69 3.758 3.379 -0.208 - 2TET H20 70 3.647 3.083 -0.325 - 2TET H21 71 3.632 3.220 -0.532 - 2TET H22 72 3.800 3.689 -0.782 - 2TET H23 73 3.573 3.825 -1.052 - 2TET H24 74 3.670 3.684 -1.022 - 2TET H25 75 3.713 3.838 -0.938 - 2TET H26 76 3.381 3.613 -0.722 - 2TET H27 77 3.438 3.449 -0.533 - 2TET H28 78 3.923 3.312 -0.592 - 2TET H29 79 4.163 3.310 -0.578 - 2TET H30 80 4.289 3.501 -0.565 - 2TET H31 81 3.931 3.749 -0.605 - 2TET H32 82 4.308 3.731 -0.582 - 2TET H33 83 4.117 3.829 -0.398 - 2TET H34 84 4.160 3.795 -0.793 - 2TET H35 85 4.249 3.926 -0.728 - 2TET H36 86 4.083 3.908 -0.689 - 2TET H37 87 3.767 3.559 -0.325 - 2TET H38 88 3.793 3.434 -0.121 - 3TET C45 89 4.297 3.928 -0.408 - 3TET O5 90 4.401 3.946 -0.475 - 3TET C46 91 4.288 3.999 -0.285 - 3TET C47 92 4.390 4.081 -0.231 - 3TET C48 93 4.378 4.139 -0.099 - 3TET C49 94 4.264 4.117 -0.024 - 3TET C50 95 4.261 4.160 0.116 - 3TET C51 96 4.214 4.077 0.221 - 3TET C52 97 4.194 4.127 0.347 - 3TET C53 98 4.212 4.264 0.380 - 3TET O6 99 4.202 4.302 0.519 - 3TET C54 100 4.335 4.349 0.565 - 3TET C55 101 4.271 4.347 0.281 - 3TET C56 102 4.288 4.296 0.149 - 3TET C57 103 4.201 3.928 0.199 - 3TET C58 104 4.304 3.855 0.140 - 3TET C59 105 4.298 3.717 0.126 - 3TET C60 106 4.190 3.648 0.179 - 3TET C61 107 4.082 3.717 0.242 - 3TET C62 108 4.089 3.858 0.249 - 3TET C63 109 3.963 3.641 0.298 - 3TET N3 110 3.844 3.704 0.238 - 3TET C64 111 3.944 3.668 0.445 - 3TET C65 112 4.161 4.041 -0.077 - 3TET C66 113 4.172 3.982 -0.203 - 3TET H39 114 4.480 4.097 -0.288 - 3TET H40 115 4.456 4.199 -0.055 - 3TET H41 116 4.159 4.052 0.417 - 3TET H42 117 4.340 4.341 0.674 - 3TET H43 118 4.343 4.454 0.539 - 3TET H44 119 4.419 4.292 0.524 - 3TET H45 120 4.281 4.451 0.309 - 3TET H46 121 4.324 4.362 0.071 - 3TET H47 122 4.399 3.895 0.105 - 3TET H48 123 4.388 3.670 0.086 - 3TET H49 124 4.194 3.541 0.157 - 3TET H50 125 4.010 3.916 0.294 - 3TET H51 126 3.967 3.535 0.273 - 3TET H52 127 3.851 3.806 0.229 - 3TET H53 128 3.933 3.776 0.458 - 3TET H54 129 4.031 3.631 0.500 - 3TET H55 130 3.854 3.628 0.492 - 3TET H56 131 4.070 4.029 -0.019 - 3TET H57 132 4.094 3.922 -0.248 - 4TET C67 133 3.770 3.641 0.138 - 4TET O7 134 3.765 3.524 0.137 - 4TET C68 135 3.711 3.704 0.024 - 4TET C69 136 3.606 3.641 -0.049 - 4TET C70 137 3.540 3.710 -0.155 - 4TET C71 138 3.577 3.847 -0.182 - 4TET C72 139 3.514 3.921 -0.296 - 4TET C73 140 3.464 4.052 -0.287 - 4TET C74 141 3.403 4.113 -0.398 - 4TET C75 142 3.398 4.046 -0.522 - 4TET O8 143 3.350 4.116 -0.625 - 4TET C76 144 3.354 4.055 -0.755 - 4TET C77 145 3.439 3.911 -0.525 - 4TET C78 146 3.498 3.854 -0.415 - 4TET C79 147 3.476 4.139 -0.169 - 4TET C80 148 3.520 4.270 -0.183 - 4TET C81 149 3.534 4.354 -0.070 - 4TET C82 150 3.509 4.306 0.054 - 4TET C83 151 3.462 4.173 0.074 - 4TET C84 152 3.448 4.089 -0.044 - 4TET C85 153 3.443 4.116 0.210 - 4TET N4 154 3.554 4.026 0.231 - 4TET C86 155 3.308 4.046 0.230 - 4TET C87 156 3.684 3.904 -0.114 - 4TET C88 157 3.752 3.834 -0.017 - 4TET H58 158 3.579 3.540 -0.022 - 4TET H59 159 3.459 3.669 -0.213 - 4TET H60 160 3.359 4.211 -0.382 - 4TET H61 161 3.356 4.130 -0.833 - 4TET H62 162 3.270 3.988 -0.778 - 4TET H63 163 3.449 4.003 -0.768 - 4TET H64 164 3.418 3.855 -0.616 - 4TET H65 165 3.532 3.752 -0.430 - 4TET H66 166 3.541 4.299 -0.285 - 4TET H67 167 3.571 4.455 -0.083 - 4TET H68 168 3.528 4.368 0.141 - 4TET H69 169 3.418 3.987 -0.026 - 4TET H70 170 3.450 4.199 0.282 - 4TET H71 171 3.566 3.940 0.180 - 4TET H72 172 3.294 4.019 0.335 - 4TET H73 173 3.302 3.957 0.166 - 4TET H74 174 3.225 4.109 0.197 - 4TET H75 175 3.723 4.001 -0.146 - 4TET H76 176 3.840 3.877 0.030 - 5CAP C89 177 4.526 3.022 0.735 - 5CAP O9 178 4.426 2.935 0.685 - 5CAP H77 179 4.605 2.961 0.779 - 5CAP H78 180 4.487 3.087 0.814 - 5CAP H79 181 4.582 3.076 0.659 - 6CAP C90 182 3.743 4.361 0.487 - 6CAP C91 183 3.784 4.235 0.406 - 6CAP C92 184 3.865 4.141 0.497 - 6CAP C93 185 3.855 4.272 0.276 - 6CAP O10 186 3.666 4.170 0.367 - 6CAP C94 187 3.669 4.059 0.290 - 6CAP O11 188 3.770 3.982 0.275 - 6CAP H80 189 3.670 4.423 0.434 - 6CAP H81 190 3.827 4.426 0.508 - 6CAP H82 191 3.695 4.321 0.576 - 6CAP H83 192 3.786 4.093 0.557 - 6CAP H84 193 3.930 4.194 0.568 - 6CAP H85 194 3.921 4.066 0.442 - 6CAP H86 195 3.891 4.187 0.218 - 6CAP H87 196 3.806 4.343 0.209 - 6CAP H88 197 3.950 4.318 0.305 - 4.32356 4.32356 4.32356 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 195200.0 - 197 - 1TET C1 1 4.444 3.048 0.687 - 1TET O1 2 4.372 3.124 0.748 - 1TET C2 3 4.376 2.967 0.581 - 1TET C3 4 4.450 2.879 0.499 - 1TET C4 5 4.391 2.800 0.405 - 1TET C5 6 4.251 2.802 0.386 - 1TET C6 7 4.185 2.707 0.298 - 1TET C7 8 4.084 2.757 0.196 - 1TET C8 9 4.016 2.667 0.117 - 1TET C9 10 4.045 2.531 0.121 - 1TET O2 11 3.991 2.430 0.047 - 1TET C10 12 3.857 2.451 0.011 - 1TET C11 13 4.132 2.484 0.222 - 1TET C12 14 4.201 2.565 0.311 - 1TET C13 15 4.049 2.902 0.175 - 1TET C14 16 4.154 3.001 0.166 - 1TET C15 17 4.125 3.132 0.131 - 1TET C16 18 3.993 3.164 0.100 - 1TET C17 19 3.889 3.074 0.102 - 1TET C18 20 3.922 2.949 0.137 - 1TET C19 21 3.748 3.112 0.072 - 1TET N1 22 3.743 3.199 -0.049 - 1TET C20 23 3.703 3.188 0.198 - 1TET C21 24 4.177 2.885 0.473 - 1TET C22 25 4.240 2.969 0.567 - 1TET H1 26 4.558 2.868 0.506 - 1TET H2 27 4.446 2.730 0.343 - 1TET H3 28 3.950 2.697 0.036 - 1TET H4 29 3.801 2.523 0.072 - 1TET H5 30 3.806 2.355 0.006 - 1TET H6 31 3.850 2.494 -0.089 - 1TET H7 32 4.160 2.378 0.217 - 1TET H8 33 4.273 2.516 0.375 - 1TET H9 34 4.258 2.978 0.178 - 1TET H10 35 4.209 3.198 0.118 - 1TET H11 36 3.976 3.263 0.057 - 1TET H12 37 3.833 2.886 0.132 - 1TET H13 38 3.683 3.023 0.062 - 1TET H14 39 3.717 3.295 -0.030 - 1TET H15 40 3.597 3.218 0.194 - 1TET H16 41 3.764 3.276 0.219 - 1TET H17 42 3.710 3.120 0.284 - 1TET H18 43 4.069 2.891 0.463 - 1TET H19 44 4.185 3.040 0.628 - 2TET C23 45 3.715 3.144 -0.170 - 2TET O3 46 3.705 3.026 -0.182 - 2TET C24 47 3.696 3.242 -0.277 - 2TET C25 48 3.744 3.372 -0.257 - 2TET C26 49 3.708 3.472 -0.355 - 2TET C27 50 3.645 3.432 -0.468 - 2TET C28 51 3.621 3.527 -0.579 - 2TET C29 52 3.731 3.589 -0.647 - 2TET C30 53 3.697 3.679 -0.751 - 2TET C31 54 3.573 3.714 -0.785 - 2TET O4 55 3.560 3.806 -0.888 - 2TET C32 56 3.426 3.842 -0.932 - 2TET C33 57 3.468 3.657 -0.713 - 2TET C34 58 3.491 3.558 -0.617 - 2TET C35 59 3.871 3.556 -0.625 - 2TET C36 60 3.917 3.427 -0.610 - 2TET C37 61 4.053 3.402 -0.602 - 2TET C38 62 4.147 3.502 -0.599 - 2TET C39 63 4.101 3.636 -0.611 - 2TET C40 64 3.965 3.662 -0.627 - 2TET C41 65 4.206 3.743 -0.609 - 2TET N2 66 4.207 3.777 -0.463 - 2TET C42 67 4.164 3.863 -0.692 - 2TET C43 68 3.601 3.294 -0.486 - 2TET C44 69 3.620 3.202 -0.386 - 2TET H20 70 3.799 3.407 -0.171 - 2TET H21 71 3.745 3.574 -0.350 - 2TET H22 72 3.774 3.723 -0.813 - 2TET H23 73 3.435 3.918 -1.011 - 2TET H24 74 3.357 3.880 -0.858 - 2TET H25 75 3.377 3.760 -0.985 - 2TET H26 76 3.367 3.682 -0.745 - 2TET H27 77 3.407 3.516 -0.563 - 2TET H28 78 3.852 3.340 -0.602 - 2TET H29 79 4.083 3.298 -0.602 - 2TET H30 80 4.253 3.480 -0.590 - 2TET H31 81 3.928 3.764 -0.640 - 2TET H32 82 4.300 3.705 -0.648 - 2TET H33 83 4.134 3.748 -0.398 - 2TET H34 84 4.112 3.835 -0.784 - 2TET H35 85 4.252 3.923 -0.717 - 2TET H36 86 4.094 3.925 -0.635 - 2TET H37 87 3.558 3.272 -0.582 - 2TET H38 88 3.582 3.101 -0.396 - 3TET C45 89 4.292 3.873 -0.415 - 3TET O5 90 4.385 3.913 -0.483 - 3TET C46 91 4.283 3.908 -0.269 - 3TET C47 92 4.392 3.964 -0.199 - 3TET C48 93 4.378 4.005 -0.066 - 3TET C49 94 4.259 3.989 0.004 - 3TET C50 95 4.257 4.025 0.145 - 3TET C51 96 4.210 3.941 0.247 - 3TET C52 97 4.201 3.987 0.380 - 3TET C53 98 4.255 4.113 0.416 - 3TET O6 99 4.258 4.169 0.544 - 3TET C54 100 4.253 4.077 0.657 - 3TET C55 101 4.313 4.197 0.316 - 3TET C56 102 4.306 4.151 0.185 - 3TET C57 103 4.179 3.796 0.230 - 3TET C58 104 4.273 3.715 0.169 - 3TET C59 105 4.246 3.581 0.157 - 3TET C60 106 4.128 3.527 0.206 - 3TET C61 107 4.034 3.613 0.264 - 3TET C62 108 4.056 3.748 0.275 - 3TET C63 109 3.894 3.562 0.289 - 3TET N3 110 3.808 3.635 0.193 - 3TET C64 111 3.839 3.585 0.426 - 3TET C65 112 4.156 3.927 -0.062 - 3TET C66 113 4.169 3.890 -0.197 - 3TET H39 114 4.485 3.985 -0.250 - 3TET H40 115 4.460 4.048 -0.008 - 3TET H41 116 4.171 3.916 0.457 - 3TET H42 117 4.320 3.992 0.639 - 3TET H43 118 4.152 4.039 0.656 - 3TET H44 119 4.292 4.127 0.746 - 3TET H45 120 4.350 4.298 0.325 - 3TET H46 121 4.348 4.216 0.108 - 3TET H47 122 4.369 3.757 0.136 - 3TET H48 123 4.317 3.513 0.112 - 3TET H49 124 4.110 3.422 0.181 - 3TET H50 125 3.988 3.823 0.313 - 3TET H51 126 3.898 3.454 0.272 - 3TET H52 127 3.800 3.736 0.195 - 3TET H53 128 3.740 3.541 0.436 - 3TET H54 129 3.819 3.691 0.446 - 3TET H55 130 3.904 3.533 0.497 - 3TET H56 131 4.059 3.903 -0.021 - 3TET H57 132 4.085 3.830 -0.229 - 4TET C67 133 3.734 3.591 0.079 - 4TET O7 134 3.728 3.470 0.063 - 4TET C68 135 3.683 3.687 -0.016 - 4TET C69 136 3.575 3.657 -0.096 - 4TET C70 137 3.530 3.748 -0.190 - 4TET C71 138 3.587 3.878 -0.198 - 4TET C72 139 3.530 3.965 -0.303 - 4TET C73 140 3.487 4.098 -0.287 - 4TET C74 141 3.456 4.174 -0.404 - 4TET C75 142 3.451 4.119 -0.530 - 4TET O8 143 3.418 4.204 -0.633 - 4TET C76 144 3.462 4.177 -0.767 - 4TET C77 145 3.483 3.983 -0.540 - 4TET C78 146 3.522 3.910 -0.431 - 4TET C79 147 3.492 4.171 -0.156 - 4TET C80 148 3.538 4.309 -0.139 - 4TET C81 149 3.548 4.367 -0.013 - 4TET C82 150 3.508 4.295 0.104 - 4TET C83 151 3.470 4.157 0.087 - 4TET C84 152 3.461 4.105 -0.038 - 4TET C85 153 3.438 4.073 0.210 - 4TET N4 154 3.543 3.972 0.225 - 4TET C86 155 3.304 4.004 0.202 - 4TET C87 156 3.691 3.915 -0.108 - 4TET C88 157 3.742 3.813 -0.024 - 4TET H58 158 3.526 3.562 -0.077 - 4TET H59 159 3.448 3.715 -0.254 - 4TET H60 160 3.430 4.279 -0.398 - 4TET H61 161 3.396 4.097 -0.800 - 4TET H62 162 3.568 4.151 -0.783 - 4TET H63 163 3.446 4.264 -0.833 - 4TET H64 164 3.482 3.933 -0.637 - 4TET H65 165 3.554 3.808 -0.451 - 4TET H66 166 3.565 4.372 -0.222 - 4TET H67 167 3.576 4.471 -0.000 - 4TET H68 168 3.511 4.336 0.204 - 4TET H69 169 3.418 4.006 -0.047 - 4TET H70 170 3.427 4.140 0.296 - 4TET H71 171 3.550 3.888 0.167 - 4TET H72 172 3.271 3.973 0.302 - 4TET H73 173 3.307 3.914 0.140 - 4TET H74 174 3.234 4.070 0.150 - 4TET H75 175 3.728 4.015 -0.122 - 4TET H76 176 3.831 3.842 0.031 - 5CAP C89 177 4.649 3.110 0.800 - 5CAP O9 178 4.581 3.042 0.693 - 5CAP H77 179 4.758 3.098 0.795 - 5CAP H78 180 4.623 3.070 0.898 - 5CAP H79 181 4.621 3.216 0.804 - 6CAP C90 182 3.882 4.115 0.477 - 6CAP C91 183 3.803 4.178 0.359 - 6CAP C92 184 3.895 4.175 0.234 - 6CAP C93 185 3.781 4.329 0.383 - 6CAP O10 186 3.671 4.128 0.346 - 6CAP C94 187 3.660 4.010 0.280 - 6CAP O11 188 3.741 3.917 0.278 - 6CAP H80 189 3.893 4.007 0.464 - 6CAP H81 190 3.820 4.131 0.566 - 6CAP H82 191 3.980 4.161 0.488 - 6CAP H83 192 3.928 4.072 0.213 - 6CAP H84 193 3.981 4.242 0.244 - 6CAP H85 194 3.838 4.216 0.151 - 6CAP H86 195 3.725 4.374 0.302 - 6CAP H87 196 3.729 4.352 0.476 - 6CAP H88 197 3.878 4.380 0.399 - 4.33295 4.33295 4.33295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 195400.0 - 197 - 1TET C1 1 3.832 3.052 0.674 - 1TET O1 2 3.768 2.949 0.687 - 1TET C2 3 3.931 3.059 0.565 - 1TET C3 4 3.956 2.949 0.480 - 1TET C4 5 4.048 2.956 0.372 - 1TET C5 6 4.113 3.078 0.344 - 1TET C6 7 4.205 3.090 0.242 - 1TET C7 8 4.185 3.056 0.105 - 1TET C8 9 4.285 3.084 0.013 - 1TET C9 10 4.409 3.138 0.044 - 1TET O2 11 4.491 3.169 -0.061 - 1TET C10 12 4.621 3.228 -0.035 - 1TET C11 13 4.434 3.179 0.177 - 1TET C12 14 4.334 3.151 0.275 - 1TET C13 15 4.057 2.993 0.059 - 1TET C14 16 4.055 2.885 -0.034 - 1TET C15 17 3.942 2.831 -0.083 - 1TET C16 18 3.819 2.886 -0.045 - 1TET C17 19 3.807 2.992 0.047 - 1TET C18 20 3.934 3.043 0.097 - 1TET C19 21 3.673 3.058 0.077 - 1TET N1 22 3.652 3.165 -0.026 - 1TET C20 23 3.673 3.132 0.219 - 1TET C21 24 4.089 3.186 0.424 - 1TET C22 25 4.006 3.171 0.534 - 1TET H1 26 3.908 2.854 0.498 - 1TET H2 27 4.069 2.862 0.320 - 1TET H3 28 4.278 3.041 -0.087 - 1TET H4 29 4.607 3.324 0.014 - 1TET H5 30 4.678 3.237 -0.128 - 1TET H6 31 4.676 3.166 0.037 - 1TET H7 32 4.525 3.236 0.192 - 1TET H8 33 4.347 3.184 0.378 - 1TET H9 34 4.151 2.845 -0.067 - 1TET H10 35 3.956 2.745 -0.150 - 1TET H11 36 3.734 2.839 -0.094 - 1TET H12 37 3.925 3.136 0.154 - 1TET H13 38 3.591 2.986 0.082 - 1TET H14 39 3.707 3.251 -0.012 - 1TET H15 40 3.573 3.144 0.263 - 1TET H16 41 3.721 3.230 0.222 - 1TET H17 42 3.719 3.067 0.295 - 1TET H18 43 4.152 3.274 0.421 - 1TET H19 44 4.005 3.257 0.601 - 2TET C23 45 3.562 3.153 -0.128 - 2TET O3 46 3.497 3.051 -0.133 - 2TET C24 47 3.560 3.247 -0.240 - 2TET C25 48 3.662 3.338 -0.260 - 2TET C26 49 3.661 3.440 -0.358 - 2TET C27 50 3.563 3.433 -0.456 - 2TET C28 51 3.559 3.520 -0.571 - 2TET C29 52 3.679 3.556 -0.651 - 2TET C30 53 3.664 3.647 -0.752 - 2TET C31 54 3.541 3.715 -0.773 - 2TET O4 55 3.525 3.825 -0.859 - 2TET C32 56 3.606 3.828 -0.974 - 2TET C33 57 3.431 3.690 -0.701 - 2TET C34 58 3.437 3.584 -0.602 - 2TET C35 59 3.817 3.494 -0.628 - 2TET C36 60 3.826 3.354 -0.613 - 2TET C37 61 3.956 3.294 -0.616 - 2TET C38 62 4.066 3.374 -0.619 - 2TET C39 63 4.054 3.515 -0.621 - 2TET C40 64 3.931 3.572 -0.631 - 2TET C41 65 4.187 3.592 -0.616 - 2TET N2 66 4.206 3.665 -0.492 - 2TET C42 67 4.209 3.681 -0.740 - 2TET C43 68 3.457 3.347 -0.434 - 2TET C44 69 3.447 3.259 -0.326 - 2TET H20 70 3.747 3.332 -0.195 - 2TET H21 71 3.743 3.512 -0.364 - 2TET H22 72 3.756 3.672 -0.803 - 2TET H23 73 3.550 3.891 -1.045 - 2TET H24 74 3.605 3.724 -1.008 - 2TET H25 75 3.710 3.860 -0.961 - 2TET H26 76 3.340 3.747 -0.713 - 2TET H27 77 3.351 3.562 -0.541 - 2TET H28 78 3.743 3.285 -0.600 - 2TET H29 79 3.972 3.187 -0.608 - 2TET H30 80 4.165 3.330 -0.609 - 2TET H31 81 3.928 3.678 -0.649 - 2TET H32 82 4.265 3.515 -0.612 - 2TET H33 83 4.133 3.652 -0.422 - 2TET H34 84 4.302 3.738 -0.736 - 2TET H35 85 4.128 3.751 -0.756 - 2TET H36 86 4.223 3.622 -0.830 - 2TET H37 87 3.379 3.334 -0.509 - 2TET H38 88 3.362 3.196 -0.308 - 3TET C45 89 4.322 3.707 -0.432 - 3TET O5 90 4.423 3.684 -0.498 - 3TET C46 91 4.329 3.780 -0.304 - 3TET C47 92 4.210 3.797 -0.233 - 3TET C48 93 4.217 3.848 -0.106 - 3TET C49 94 4.337 3.893 -0.047 - 3TET C50 95 4.336 3.945 0.088 - 3TET C51 96 4.315 3.865 0.198 - 3TET C52 97 4.314 3.924 0.328 - 3TET C53 98 4.341 4.058 0.346 - 3TET O6 99 4.342 4.097 0.480 - 3TET C54 100 4.414 4.216 0.512 - 3TET C55 101 4.366 4.138 0.233 - 3TET C56 102 4.358 4.079 0.104 - 3TET C57 103 4.279 3.719 0.193 - 3TET C58 104 4.371 3.628 0.143 - 3TET C59 105 4.336 3.492 0.126 - 3TET C60 106 4.210 3.447 0.175 - 3TET C61 107 4.121 3.538 0.229 - 3TET C62 108 4.150 3.677 0.231 - 3TET C63 109 3.986 3.493 0.265 - 3TET N3 110 3.889 3.577 0.190 - 3TET C64 111 3.969 3.525 0.411 - 3TET C65 112 4.455 3.892 -0.125 - 3TET C66 113 4.448 3.838 -0.257 - 3TET H39 114 4.114 3.762 -0.269 - 3TET H40 115 4.122 3.849 -0.053 - 3TET H41 116 4.303 3.873 0.422 - 3TET H42 117 4.372 4.304 0.465 - 3TET H43 118 4.522 4.213 0.490 - 3TET H44 119 4.411 4.228 0.621 - 3TET H45 120 4.395 4.242 0.246 - 3TET H46 121 4.390 4.130 0.013 - 3TET H47 122 4.467 3.655 0.100 - 3TET H48 123 4.407 3.426 0.076 - 3TET H49 124 4.182 3.343 0.157 - 3TET H50 125 4.072 3.749 0.254 - 3TET H51 126 3.967 3.386 0.246 - 3TET H52 127 3.880 3.672 0.226 - 3TET H53 128 3.879 3.483 0.456 - 3TET H54 129 3.962 3.633 0.424 - 3TET H55 130 4.054 3.490 0.469 - 3TET H56 131 4.545 3.946 -0.098 - 3TET H57 132 4.535 3.833 -0.320 - 4TET C67 133 3.815 3.536 0.076 - 4TET O7 134 3.819 3.418 0.033 - 4TET C68 135 3.741 3.639 -0.000 - 4TET C69 136 3.792 3.768 -0.027 - 4TET C70 137 3.720 3.865 -0.099 - 4TET C71 138 3.598 3.835 -0.158 - 4TET C72 139 3.537 3.937 -0.240 - 4TET C73 140 3.507 4.065 -0.187 - 4TET C74 141 3.441 4.163 -0.264 - 4TET C75 142 3.398 4.130 -0.400 - 4TET O8 143 3.322 4.223 -0.462 - 4TET C76 144 3.246 4.187 -0.581 - 4TET C77 145 3.428 4.002 -0.446 - 4TET C78 146 3.492 3.909 -0.368 - 4TET C79 147 3.534 4.109 -0.052 - 4TET C80 148 3.579 4.237 -0.033 - 4TET C81 149 3.601 4.293 0.093 - 4TET C82 150 3.572 4.217 0.208 - 4TET C83 151 3.535 4.081 0.193 - 4TET C84 152 3.510 4.026 0.061 - 4TET C85 153 3.502 3.997 0.315 - 4TET N4 154 3.597 3.891 0.318 - 4TET C86 155 3.357 3.955 0.311 - 4TET C87 156 3.551 3.703 -0.147 - 4TET C88 157 3.619 3.611 -0.061 - 4TET H58 158 3.887 3.802 0.015 - 4TET H59 159 3.772 3.960 -0.110 - 4TET H60 160 3.413 4.260 -0.224 - 4TET H61 161 3.314 4.184 -0.665 - 4TET H62 162 3.177 4.268 -0.606 - 4TET H63 163 3.187 4.094 -0.575 - 4TET H64 164 3.400 3.968 -0.545 - 4TET H65 165 3.512 3.810 -0.410 - 4TET H66 166 3.605 4.303 -0.115 - 4TET H67 167 3.638 4.394 0.097 - 4TET H68 168 3.582 4.260 0.307 - 4TET H69 169 3.466 3.927 0.054 - 4TET H70 170 3.516 4.062 0.401 - 4TET H71 171 3.593 3.841 0.229 - 4TET H72 172 3.294 4.044 0.301 - 4TET H73 173 3.330 3.911 0.407 - 4TET H74 174 3.328 3.889 0.228 - 4TET H75 175 3.453 3.681 -0.185 - 4TET H76 176 3.574 3.513 -0.046 - 5CAP C89 177 3.742 3.137 0.868 - 5CAP O9 178 3.812 3.169 0.746 - 5CAP H77 179 3.706 3.223 0.924 - 5CAP H78 180 3.809 3.089 0.940 - 5CAP H79 181 3.663 3.064 0.850 - 6CAP C90 182 3.994 3.952 0.478 - 6CAP C91 183 3.913 4.045 0.391 - 6CAP C92 184 3.958 4.047 0.245 - 6CAP C93 185 3.928 4.193 0.437 - 6CAP O10 186 3.772 4.021 0.410 - 6CAP C94 187 3.722 3.903 0.360 - 6CAP O11 188 3.791 3.808 0.329 - 6CAP H80 189 4.092 3.994 0.503 - 6CAP H81 190 4.019 3.857 0.429 - 6CAP H82 191 3.950 3.933 0.577 - 6CAP H83 192 3.969 3.945 0.205 - 6CAP H84 193 4.056 4.095 0.243 - 6CAP H85 194 3.893 4.104 0.177 - 6CAP H86 195 3.862 4.254 0.376 - 6CAP H87 196 3.904 4.203 0.543 - 6CAP H88 197 4.028 4.231 0.416 - 4.32534 4.32534 4.32534 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 195600.0 - 197 - 1TET C1 1 4.322 3.012 0.746 - 1TET O1 2 4.236 3.073 0.805 - 1TET C2 3 4.292 2.936 0.619 - 1TET C3 4 4.393 2.868 0.545 - 1TET C4 5 4.364 2.791 0.434 - 1TET C5 6 4.233 2.780 0.386 - 1TET C6 7 4.186 2.704 0.263 - 1TET C7 8 4.104 2.754 0.158 - 1TET C8 9 4.064 2.666 0.055 - 1TET C9 10 4.100 2.531 0.062 - 1TET O2 11 4.062 2.432 -0.030 - 1TET C10 12 3.967 2.457 -0.134 - 1TET C11 13 4.181 2.486 0.162 - 1TET C12 14 4.226 2.568 0.265 - 1TET C13 15 4.062 2.888 0.158 - 1TET C14 16 4.158 2.991 0.171 - 1TET C15 17 4.124 3.125 0.157 - 1TET C16 18 3.990 3.163 0.128 - 1TET C17 19 3.892 3.063 0.120 - 1TET C18 20 3.930 2.929 0.142 - 1TET C19 21 3.745 3.093 0.091 - 1TET N1 22 3.736 3.179 -0.025 - 1TET C20 23 3.681 3.164 0.207 - 1TET C21 24 4.137 2.850 0.455 - 1TET C22 25 4.157 2.918 0.573 - 1TET H1 26 4.492 2.885 0.585 - 1TET H2 27 4.443 2.746 0.375 - 1TET H3 28 4.004 2.699 -0.028 - 1TET H4 29 3.952 2.354 -0.167 - 1TET H5 30 4.007 2.520 -0.213 - 1TET H6 31 3.879 2.511 -0.097 - 1TET H7 32 4.199 2.379 0.165 - 1TET H8 33 4.282 2.529 0.349 - 1TET H9 34 4.260 2.962 0.198 - 1TET H10 35 4.200 3.201 0.162 - 1TET H11 36 3.955 3.263 0.107 - 1TET H12 37 3.852 2.854 0.147 - 1TET H13 38 3.687 3.005 0.064 - 1TET H14 39 3.738 3.280 -0.010 - 1TET H15 40 3.696 3.114 0.304 - 1TET H16 41 3.573 3.163 0.189 - 1TET H17 42 3.713 3.267 0.218 - 1TET H18 43 4.031 2.843 0.434 - 1TET H19 44 4.070 2.963 0.621 - 2TET C23 45 3.703 3.139 -0.149 - 2TET O3 46 3.680 3.023 -0.171 - 2TET C24 47 3.671 3.233 -0.259 - 2TET C25 48 3.728 3.357 -0.259 - 2TET C26 49 3.707 3.443 -0.363 - 2TET C27 50 3.620 3.409 -0.469 - 2TET C28 51 3.590 3.502 -0.577 - 2TET C29 52 3.696 3.571 -0.644 - 2TET C30 53 3.656 3.660 -0.750 - 2TET C31 54 3.522 3.681 -0.785 - 2TET O4 55 3.486 3.766 -0.889 - 2TET C32 56 3.586 3.839 -0.967 - 2TET C33 57 3.423 3.616 -0.714 - 2TET C34 58 3.457 3.524 -0.612 - 2TET C35 59 3.841 3.549 -0.619 - 2TET C36 60 3.892 3.418 -0.605 - 2TET C37 61 4.029 3.398 -0.600 - 2TET C38 62 4.118 3.510 -0.594 - 2TET C39 63 4.072 3.638 -0.592 - 2TET C40 64 3.933 3.657 -0.609 - 2TET C41 65 4.173 3.744 -0.585 - 2TET N2 66 4.180 3.806 -0.448 - 2TET C42 67 4.140 3.857 -0.674 - 2TET C43 68 3.549 3.285 -0.459 - 2TET C44 69 3.572 3.197 -0.358 - 2TET H20 70 3.818 3.374 -0.200 - 2TET H21 71 3.764 3.536 -0.356 - 2TET H22 72 3.730 3.712 -0.809 - 2TET H23 73 3.531 3.890 -1.047 - 2TET H24 74 3.661 3.777 -1.016 - 2TET H25 75 3.640 3.904 -0.898 - 2TET H26 76 3.323 3.632 -0.752 - 2TET H27 77 3.381 3.475 -0.553 - 2TET H28 78 3.829 3.329 -0.607 - 2TET H29 79 4.071 3.299 -0.601 - 2TET H30 80 4.225 3.491 -0.606 - 2TET H31 81 3.900 3.759 -0.612 - 2TET H32 82 4.274 3.710 -0.611 - 2TET H33 83 4.093 3.815 -0.395 - 2TET H34 84 4.053 3.917 -0.643 - 2TET H35 85 4.115 3.815 -0.772 - 2TET H36 86 4.228 3.921 -0.686 - 2TET H37 87 3.475 3.260 -0.533 - 2TET H38 88 3.523 3.101 -0.354 - 3TET C45 89 4.298 3.852 -0.388 - 3TET O5 90 4.403 3.851 -0.454 - 3TET C46 91 4.297 3.914 -0.255 - 3TET C47 92 4.404 3.986 -0.204 - 3TET C48 93 4.407 4.031 -0.066 - 3TET C49 94 4.302 3.993 0.022 - 3TET C50 95 4.298 4.035 0.166 - 3TET C51 96 4.258 3.942 0.270 - 3TET C52 97 4.260 3.989 0.402 - 3TET C53 98 4.288 4.121 0.435 - 3TET O6 99 4.290 4.154 0.567 - 3TET C54 100 4.365 4.266 0.617 - 3TET C55 101 4.325 4.208 0.331 - 3TET C56 102 4.329 4.170 0.199 - 3TET C57 103 4.216 3.803 0.249 - 3TET C58 104 4.296 3.711 0.186 - 3TET C59 105 4.252 3.584 0.161 - 3TET C60 106 4.125 3.541 0.201 - 3TET C61 107 4.042 3.633 0.256 - 3TET C62 108 4.082 3.766 0.278 - 3TET C63 109 3.898 3.596 0.269 - 3TET N3 110 3.826 3.661 0.168 - 3TET C64 111 3.853 3.627 0.406 - 3TET C65 112 4.199 3.927 -0.040 - 3TET C66 113 4.192 3.892 -0.169 - 3TET H39 114 4.484 4.019 -0.269 - 3TET H40 115 4.488 4.091 -0.028 - 3TET H41 116 4.228 3.928 0.487 - 3TET H42 117 4.472 4.243 0.613 - 3TET H43 118 4.329 4.291 0.717 - 3TET H44 119 4.341 4.351 0.552 - 3TET H45 120 4.338 4.313 0.358 - 3TET H46 121 4.349 4.244 0.122 - 3TET H47 122 4.388 3.755 0.147 - 3TET H48 123 4.297 3.520 0.086 - 3TET H49 124 4.085 3.446 0.165 - 3TET H50 125 4.016 3.846 0.305 - 3TET H51 126 3.888 3.488 0.272 - 3TET H52 127 3.793 3.753 0.196 - 3TET H53 128 3.924 3.596 0.484 - 3TET H54 129 3.759 3.574 0.424 - 3TET H55 130 3.831 3.733 0.424 - 3TET H56 131 4.115 3.902 0.024 - 3TET H57 132 4.105 3.837 -0.203 - 4TET C67 133 3.776 3.610 0.055 - 4TET O7 134 3.791 3.487 0.037 - 4TET C68 135 3.717 3.694 -0.045 - 4TET C69 136 3.615 3.637 -0.128 - 4TET C70 137 3.563 3.718 -0.229 - 4TET C71 138 3.596 3.854 -0.238 - 4TET C72 139 3.532 3.942 -0.335 - 4TET C73 140 3.501 4.079 -0.312 - 4TET C74 141 3.452 4.164 -0.425 - 4TET C75 142 3.421 4.109 -0.549 - 4TET O8 143 3.370 4.187 -0.643 - 4TET C76 144 3.317 4.135 -0.769 - 4TET C77 145 3.438 3.969 -0.565 - 4TET C78 146 3.500 3.895 -0.465 - 4TET C79 147 3.507 4.149 -0.182 - 4TET C80 148 3.563 4.276 -0.178 - 4TET C81 149 3.576 4.343 -0.055 - 4TET C82 150 3.540 4.283 0.064 - 4TET C83 151 3.487 4.154 0.062 - 4TET C84 152 3.469 4.086 -0.060 - 4TET C85 153 3.464 4.083 0.188 - 4TET N4 154 3.574 3.986 0.198 - 4TET C86 155 3.329 4.012 0.205 - 4TET C87 156 3.693 3.913 -0.150 - 4TET C88 157 3.753 3.829 -0.057 - 4TET H58 158 3.584 3.533 -0.121 - 4TET H59 159 3.492 3.677 -0.299 - 4TET H60 160 3.442 4.271 -0.410 - 4TET H61 161 3.398 4.108 -0.836 - 4TET H62 162 3.245 4.203 -0.816 - 4TET H63 163 3.262 4.043 -0.745 - 4TET H64 164 3.422 3.909 -0.654 - 4TET H65 165 3.530 3.792 -0.486 - 4TET H66 166 3.589 4.332 -0.267 - 4TET H67 167 3.619 4.442 -0.061 - 4TET H68 168 3.565 4.335 0.156 - 4TET H69 169 3.422 3.989 -0.054 - 4TET H70 170 3.458 4.156 0.270 - 4TET H71 171 3.589 3.929 0.115 - 4TET H72 172 3.245 4.081 0.193 - 4TET H73 173 3.326 3.971 0.307 - 4TET H74 174 3.317 3.929 0.133 - 4TET H75 175 3.730 4.014 -0.150 - 4TET H76 176 3.836 3.863 0.006 - 5CAP C89 177 4.507 3.099 0.881 - 5CAP O9 178 4.460 3.030 0.765 - 5CAP H77 179 4.472 3.202 0.885 - 5CAP H78 180 4.617 3.099 0.882 - 5CAP H79 181 4.478 3.053 0.976 - 6CAP C90 182 3.822 4.098 0.524 - 6CAP C91 183 3.797 4.191 0.410 - 6CAP C92 184 3.931 4.206 0.343 - 6CAP C93 185 3.757 4.331 0.456 - 6CAP O10 186 3.685 4.155 0.322 - 6CAP C94 187 3.684 4.032 0.256 - 6CAP O11 188 3.775 3.952 0.248 - 6CAP H80 189 3.895 4.147 0.589 - 6CAP H81 190 3.859 3.999 0.499 - 6CAP H82 191 3.727 4.074 0.572 - 6CAP H83 192 3.926 4.257 0.247 - 6CAP H84 193 3.973 4.105 0.331 - 6CAP H85 194 4.009 4.254 0.403 - 6CAP H86 195 3.751 4.392 0.365 - 6CAP H87 196 3.659 4.331 0.505 - 6CAP H88 197 3.837 4.362 0.524 - 4.32013 4.32013 4.32013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 195800.0 - 197 - 1TET C1 1 4.521 3.083 0.552 - 1TET O1 2 4.505 3.107 0.671 - 1TET C2 3 4.430 2.990 0.493 - 1TET C3 4 4.293 2.993 0.524 - 1TET C4 5 4.209 2.904 0.466 - 1TET C5 6 4.248 2.815 0.362 - 1TET C6 7 4.163 2.725 0.290 - 1TET C7 8 4.060 2.769 0.201 - 1TET C8 9 3.983 2.673 0.131 - 1TET C9 10 4.005 2.534 0.150 - 1TET O2 11 3.906 2.455 0.094 - 1TET C10 12 3.918 2.312 0.109 - 1TET C11 13 4.108 2.490 0.230 - 1TET C12 14 4.188 2.587 0.295 - 1TET C13 15 4.018 2.909 0.183 - 1TET C14 16 4.122 3.003 0.153 - 1TET C15 17 4.091 3.132 0.114 - 1TET C16 18 3.956 3.168 0.111 - 1TET C17 19 3.855 3.079 0.142 - 1TET C18 20 3.885 2.951 0.182 - 1TET C19 21 3.708 3.128 0.130 - 1TET N1 22 3.690 3.209 0.007 - 1TET C20 23 3.661 3.207 0.246 - 1TET C21 24 4.384 2.807 0.332 - 1TET C22 25 4.472 2.892 0.398 - 1TET H1 26 4.254 3.061 0.599 - 1TET H2 27 4.102 2.906 0.487 - 1TET H3 28 3.902 2.692 0.062 - 1TET H4 29 3.909 2.278 0.212 - 1TET H5 30 4.018 2.281 0.081 - 1TET H6 31 3.835 2.267 0.054 - 1TET H7 32 4.120 2.382 0.239 - 1TET H8 33 4.269 2.551 0.358 - 1TET H9 34 4.227 2.976 0.164 - 1TET H10 35 4.172 3.199 0.086 - 1TET H11 36 3.927 3.270 0.086 - 1TET H12 37 3.802 2.882 0.195 - 1TET H13 38 3.643 3.039 0.117 - 1TET H14 39 3.684 3.310 0.017 - 1TET H15 40 3.724 3.296 0.257 - 1TET H16 41 3.672 3.145 0.336 - 1TET H17 42 3.556 3.228 0.226 - 1TET H18 43 4.424 2.737 0.258 - 1TET H19 44 4.577 2.889 0.372 - 2TET C23 45 3.685 3.161 -0.121 - 2TET O3 46 3.692 3.039 -0.138 - 2TET C24 47 3.686 3.249 -0.243 - 2TET C25 48 3.613 3.219 -0.358 - 2TET C26 49 3.614 3.302 -0.474 - 2TET C27 50 3.683 3.424 -0.472 - 2TET C28 51 3.664 3.516 -0.579 - 2TET C29 52 3.770 3.575 -0.655 - 2TET C30 53 3.742 3.657 -0.760 - 2TET C31 54 3.614 3.686 -0.796 - 2TET O4 55 3.594 3.768 -0.904 - 2TET C32 56 3.465 3.778 -0.966 - 2TET C33 57 3.507 3.640 -0.713 - 2TET C34 58 3.534 3.552 -0.611 - 2TET C35 59 3.917 3.546 -0.619 - 2TET C36 60 3.962 3.414 -0.591 - 2TET C37 61 4.096 3.385 -0.572 - 2TET C38 62 4.191 3.492 -0.586 - 2TET C39 63 4.143 3.623 -0.609 - 2TET C40 64 4.013 3.651 -0.625 - 2TET C41 65 4.246 3.735 -0.631 - 2TET N2 66 4.234 3.830 -0.514 - 2TET C42 67 4.230 3.801 -0.773 - 2TET C43 68 3.752 3.458 -0.354 - 2TET C44 69 3.759 3.369 -0.241 - 2TET H20 70 3.563 3.123 -0.367 - 2TET H21 71 3.557 3.281 -0.564 - 2TET H22 72 3.820 3.709 -0.816 - 2TET H23 73 3.481 3.812 -1.069 - 2TET H24 74 3.386 3.840 -0.923 - 2TET H25 75 3.423 3.680 -0.993 - 2TET H26 76 3.401 3.655 -0.729 - 2TET H27 77 3.453 3.505 -0.557 - 2TET H28 78 3.893 3.330 -0.589 - 2TET H29 79 4.126 3.284 -0.548 - 2TET H30 80 4.299 3.472 -0.584 - 2TET H31 81 3.979 3.751 -0.652 - 2TET H32 82 4.344 3.686 -0.629 - 2TET H33 83 4.143 3.829 -0.468 - 2TET H34 84 4.311 3.874 -0.786 - 2TET H35 85 4.136 3.858 -0.774 - 2TET H36 86 4.246 3.728 -0.852 - 2TET H37 87 3.801 3.553 -0.342 - 2TET H38 88 3.807 3.398 -0.148 - 3TET C45 89 4.337 3.866 -0.426 - 3TET O5 90 4.454 3.869 -0.468 - 3TET C46 91 4.327 3.924 -0.289 - 3TET C47 92 4.202 3.925 -0.227 - 3TET C48 93 4.184 3.959 -0.093 - 3TET C49 94 4.295 3.998 -0.018 - 3TET C50 95 4.277 4.036 0.129 - 3TET C51 96 4.227 3.957 0.235 - 3TET C52 97 4.201 4.009 0.365 - 3TET C53 98 4.238 4.143 0.396 - 3TET O6 99 4.221 4.200 0.520 - 3TET C54 100 4.253 4.128 0.632 - 3TET C55 101 4.289 4.220 0.297 - 3TET C56 102 4.307 4.170 0.165 - 3TET C57 103 4.197 3.814 0.212 - 3TET C58 104 4.282 3.721 0.149 - 3TET C59 105 4.246 3.584 0.135 - 3TET C60 106 4.127 3.539 0.183 - 3TET C61 107 4.031 3.633 0.232 - 3TET C62 108 4.069 3.768 0.246 - 3TET C63 109 3.894 3.584 0.267 - 3TET N3 110 3.805 3.660 0.184 - 3TET C64 111 3.852 3.590 0.418 - 3TET C65 112 4.418 4.013 -0.085 - 3TET C66 113 4.437 3.972 -0.218 - 3TET H39 114 4.113 3.898 -0.282 - 3TET H40 115 4.085 3.947 -0.052 - 3TET H41 116 4.162 3.939 0.439 - 3TET H42 117 4.340 4.179 0.675 - 3TET H43 118 4.276 4.025 0.612 - 3TET H44 119 4.166 4.136 0.698 - 3TET H45 120 4.316 4.323 0.311 - 3TET H46 121 4.350 4.239 0.093 - 3TET H47 122 4.380 3.748 0.111 - 3TET H48 123 4.319 3.524 0.082 - 3TET H49 124 4.098 3.436 0.170 - 3TET H50 125 3.996 3.840 0.282 - 3TET H51 126 3.890 3.479 0.239 - 3TET H52 127 3.804 3.760 0.204 - 3TET H53 128 3.873 3.691 0.454 - 3TET H54 129 3.907 3.515 0.476 - 3TET H55 130 3.745 3.571 0.424 - 3TET H56 131 4.509 4.048 -0.037 - 3TET H57 132 4.525 3.988 -0.280 - 4TET C67 133 3.724 3.617 0.075 - 4TET O7 134 3.708 3.498 0.055 - 4TET C68 135 3.661 3.717 -0.013 - 4TET C69 136 3.545 3.676 -0.084 - 4TET C70 137 3.486 3.765 -0.169 - 4TET C71 138 3.546 3.884 -0.202 - 4TET C72 139 3.488 3.965 -0.315 - 4TET C73 140 3.492 4.111 -0.313 - 4TET C74 141 3.447 4.174 -0.430 - 4TET C75 142 3.387 4.111 -0.536 - 4TET O8 143 3.348 4.183 -0.649 - 4TET C76 144 3.240 4.134 -0.733 - 4TET C77 145 3.375 3.967 -0.535 - 4TET C78 146 3.431 3.896 -0.427 - 4TET C79 147 3.530 4.194 -0.196 - 4TET C80 148 3.603 4.315 -0.210 - 4TET C81 149 3.635 4.387 -0.099 - 4TET C82 150 3.600 4.344 0.029 - 4TET C83 151 3.530 4.228 0.047 - 4TET C84 152 3.493 4.155 -0.067 - 4TET C85 153 3.497 4.171 0.188 - 4TET N4 154 3.569 4.046 0.200 - 4TET C86 155 3.348 4.155 0.198 - 4TET C87 156 3.664 3.924 -0.140 - 4TET C88 157 3.718 3.843 -0.034 - 4TET H58 158 3.493 3.584 -0.064 - 4TET H59 159 3.387 3.742 -0.206 - 4TET H60 160 3.450 4.282 -0.437 - 4TET H61 161 3.278 4.045 -0.784 - 4TET H62 162 3.218 4.214 -0.804 - 4TET H63 163 3.150 4.116 -0.673 - 4TET H64 164 3.324 3.910 -0.612 - 4TET H65 165 3.426 3.788 -0.435 - 4TET H66 166 3.634 4.355 -0.305 - 4TET H67 167 3.694 4.478 -0.111 - 4TET H68 168 3.621 4.415 0.109 - 4TET H69 169 3.441 4.061 -0.055 - 4TET H70 170 3.532 4.248 0.257 - 4TET H71 171 3.573 3.979 0.123 - 4TET H72 172 3.282 4.231 0.155 - 4TET H73 173 3.321 4.142 0.302 - 4TET H74 174 3.323 4.061 0.148 - 4TET H75 175 3.714 4.016 -0.168 - 4TET H76 176 3.803 3.871 0.026 - 5CAP C89 177 4.706 3.233 0.522 - 5CAP O9 178 4.605 3.153 0.463 - 5CAP H77 179 4.783 3.255 0.446 - 5CAP H78 180 4.755 3.182 0.603 - 5CAP H79 181 4.661 3.330 0.546 - 6CAP C90 182 3.707 4.198 0.617 - 6CAP C91 183 3.734 4.078 0.532 - 6CAP C92 184 3.698 3.949 0.611 - 6CAP C93 185 3.881 4.066 0.498 - 6CAP O10 186 3.659 4.107 0.413 - 6CAP C94 187 3.655 4.023 0.312 - 6CAP O11 188 3.712 3.918 0.303 - 6CAP H80 189 3.777 4.202 0.701 - 6CAP H81 190 3.605 4.190 0.656 - 6CAP H82 191 3.713 4.291 0.560 - 6CAP H83 192 3.593 3.948 0.645 - 6CAP H84 193 3.765 3.948 0.698 - 6CAP H85 194 3.718 3.860 0.552 - 6CAP H86 195 3.893 3.971 0.445 - 6CAP H87 196 3.912 4.153 0.439 - 6CAP H88 197 3.947 4.059 0.583 - 4.34003 4.34003 4.34003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196200.0 - 197 - 1TET C1 1 4.371 2.832 0.724 - 1TET O1 2 4.456 2.761 0.782 - 1TET C2 3 4.293 2.783 0.605 - 1TET C3 4 4.338 2.673 0.534 - 1TET C4 5 4.277 2.630 0.418 - 1TET C5 6 4.154 2.688 0.378 - 1TET C6 7 4.085 2.636 0.256 - 1TET C7 8 4.036 2.712 0.150 - 1TET C8 9 3.972 2.648 0.040 - 1TET C9 10 3.967 2.512 0.027 - 1TET O2 11 3.914 2.461 -0.087 - 1TET C10 12 3.985 2.352 -0.149 - 1TET C11 13 4.019 2.435 0.133 - 1TET C12 14 4.073 2.495 0.242 - 1TET C13 15 4.037 2.857 0.137 - 1TET C14 16 4.159 2.918 0.131 - 1TET C15 17 4.171 3.062 0.119 - 1TET C16 18 4.055 3.140 0.132 - 1TET C17 19 3.931 3.081 0.131 - 1TET C18 20 3.921 2.938 0.130 - 1TET C19 21 3.803 3.165 0.131 - 1TET N1 22 3.775 3.238 0.005 - 1TET C20 23 3.818 3.267 0.243 - 1TET C21 24 4.103 2.794 0.448 - 1TET C22 25 4.172 2.847 0.557 - 1TET H1 26 4.428 2.624 0.572 - 1TET H2 27 4.314 2.551 0.354 - 1TET H3 28 3.924 2.707 -0.038 - 1TET H4 29 4.079 2.394 -0.188 - 1TET H5 30 3.933 2.302 -0.231 - 1TET H6 31 4.020 2.278 -0.076 - 1TET H7 32 4.022 2.327 0.123 - 1TET H8 33 4.115 2.434 0.321 - 1TET H9 34 4.238 2.843 0.133 - 1TET H10 35 4.263 3.114 0.096 - 1TET H11 36 4.067 3.249 0.130 - 1TET H12 37 3.824 2.889 0.134 - 1TET H13 38 3.716 3.101 0.146 - 1TET H14 39 3.804 3.335 -0.004 - 1TET H15 40 3.901 3.338 0.236 - 1TET H16 41 3.828 3.220 0.341 - 1TET H17 42 3.730 3.333 0.244 - 1TET H18 43 4.010 2.840 0.418 - 1TET H19 44 4.128 2.932 0.609 - 2TET C23 45 3.692 3.195 -0.095 - 2TET O3 46 3.629 3.092 -0.072 - 2TET C24 47 3.669 3.268 -0.216 - 2TET C25 48 3.590 3.216 -0.317 - 2TET C26 49 3.575 3.292 -0.434 - 2TET C27 50 3.636 3.417 -0.448 - 2TET C28 51 3.627 3.495 -0.570 - 2TET C29 52 3.738 3.549 -0.640 - 2TET C30 53 3.714 3.634 -0.748 - 2TET C31 54 3.584 3.672 -0.785 - 2TET O4 55 3.551 3.750 -0.894 - 2TET C32 56 3.649 3.776 -0.990 - 2TET C33 57 3.475 3.623 -0.712 - 2TET C34 58 3.491 3.531 -0.607 - 2TET C35 59 3.875 3.512 -0.613 - 2TET C36 60 3.910 3.377 -0.592 - 2TET C37 61 4.047 3.349 -0.575 - 2TET C38 62 4.140 3.452 -0.575 - 2TET C39 63 4.102 3.587 -0.588 - 2TET C40 64 3.969 3.617 -0.601 - 2TET C41 65 4.211 3.696 -0.591 - 2TET N2 66 4.213 3.769 -0.469 - 2TET C42 67 4.188 3.792 -0.714 - 2TET C43 68 3.709 3.466 -0.342 - 2TET C44 69 3.727 3.393 -0.228 - 2TET H20 70 3.534 3.123 -0.311 - 2TET H21 71 3.508 3.256 -0.511 - 2TET H22 72 3.801 3.673 -0.801 - 2TET H23 73 3.594 3.821 -1.074 - 2TET H24 74 3.695 3.683 -1.026 - 2TET H25 75 3.725 3.846 -0.954 - 2TET H26 76 3.374 3.657 -0.736 - 2TET H27 77 3.406 3.501 -0.547 - 2TET H28 78 3.833 3.302 -0.598 - 2TET H29 79 4.074 3.245 -0.569 - 2TET H30 80 4.244 3.427 -0.560 - 2TET H31 81 3.933 3.719 -0.606 - 2TET H32 82 4.302 3.637 -0.605 - 2TET H33 83 4.127 3.776 -0.416 - 2TET H34 84 4.087 3.836 -0.720 - 2TET H35 85 4.196 3.737 -0.809 - 2TET H36 86 4.267 3.867 -0.716 - 2TET H37 87 3.745 3.568 -0.354 - 2TET H38 88 3.789 3.430 -0.147 - 3TET C45 89 4.322 3.840 -0.423 - 3TET O5 90 4.425 3.831 -0.493 - 3TET C46 91 4.320 3.918 -0.295 - 3TET C47 92 4.426 4.001 -0.246 - 3TET C48 93 4.418 4.079 -0.132 - 3TET C49 94 4.306 4.068 -0.052 - 3TET C50 95 4.298 4.129 0.085 - 3TET C51 96 4.249 4.061 0.201 - 3TET C52 97 4.235 4.132 0.323 - 3TET C53 98 4.276 4.266 0.338 - 3TET O6 99 4.275 4.344 0.449 - 3TET C54 100 4.242 4.279 0.569 - 3TET C55 101 4.332 4.327 0.231 - 3TET C56 102 4.350 4.259 0.108 - 3TET C57 103 4.216 3.918 0.200 - 3TET C58 104 4.317 3.837 0.145 - 3TET C59 105 4.294 3.701 0.145 - 3TET C60 106 4.173 3.649 0.189 - 3TET C61 107 4.070 3.726 0.257 - 3TET C62 108 4.094 3.862 0.260 - 3TET C63 109 3.950 3.655 0.304 - 3TET N3 110 3.848 3.709 0.211 - 3TET C64 111 3.905 3.672 0.448 - 3TET C65 112 4.199 3.980 -0.095 - 3TET C66 113 4.206 3.904 -0.215 - 3TET H39 114 4.514 4.017 -0.308 - 3TET H40 115 4.495 4.146 -0.098 - 3TET H41 116 4.207 4.081 0.415 - 3TET H42 117 4.310 4.194 0.583 - 3TET H43 118 4.142 4.240 0.558 - 3TET H44 119 4.248 4.355 0.648 - 3TET H45 120 4.365 4.429 0.240 - 3TET H46 121 4.404 4.320 0.037 - 3TET H47 122 4.412 3.881 0.111 - 3TET H48 123 4.367 3.637 0.098 - 3TET H49 124 4.167 3.543 0.166 - 3TET H50 125 4.024 3.933 0.304 - 3TET H51 126 3.964 3.549 0.283 - 3TET H52 127 3.813 3.803 0.233 - 3TET H53 128 3.994 3.696 0.507 - 3TET H54 129 3.859 3.580 0.484 - 3TET H55 130 3.831 3.751 0.451 - 3TET H56 131 4.109 3.977 -0.035 - 3TET H57 132 4.128 3.831 -0.232 - 4TET C67 133 3.814 3.649 0.092 - 4TET O7 134 3.854 3.536 0.066 - 4TET C68 135 3.739 3.724 -0.007 - 4TET C69 136 3.630 3.667 -0.077 - 4TET C70 137 3.557 3.742 -0.175 - 4TET C71 138 3.594 3.874 -0.207 - 4TET C72 139 3.515 3.955 -0.308 - 4TET C73 140 3.479 4.086 -0.285 - 4TET C74 141 3.410 4.160 -0.392 - 4TET C75 142 3.380 4.093 -0.512 - 4TET O8 143 3.313 4.165 -0.606 - 4TET C76 144 3.273 4.104 -0.725 - 4TET C77 145 3.414 3.958 -0.532 - 4TET C78 146 3.491 3.893 -0.433 - 4TET C79 147 3.511 4.161 -0.162 - 4TET C80 148 3.573 4.289 -0.172 - 4TET C81 149 3.603 4.358 -0.051 - 4TET C82 150 3.558 4.305 0.069 - 4TET C83 151 3.483 4.185 0.076 - 4TET C84 152 3.461 4.116 -0.042 - 4TET C85 153 3.429 4.129 0.211 - 4TET N4 154 3.508 4.017 0.241 - 4TET C86 155 3.287 4.079 0.206 - 4TET C87 156 3.703 3.930 -0.133 - 4TET C88 157 3.780 3.854 -0.039 - 4TET H58 158 3.598 3.567 -0.050 - 4TET H59 159 3.470 3.698 -0.222 - 4TET H60 160 3.391 4.267 -0.390 - 4TET H61 161 3.353 4.054 -0.780 - 4TET H62 162 3.239 4.181 -0.795 - 4TET H63 163 3.190 4.034 -0.710 - 4TET H64 164 3.388 3.899 -0.620 - 4TET H65 165 3.519 3.790 -0.455 - 4TET H66 166 3.609 4.329 -0.266 - 4TET H67 167 3.670 4.443 -0.061 - 4TET H68 168 3.589 4.336 0.168 - 4TET H69 169 3.419 4.016 -0.043 - 4TET H70 170 3.435 4.205 0.289 - 4TET H71 171 3.519 3.953 0.162 - 4TET H72 172 3.208 4.141 0.163 - 4TET H73 173 3.257 4.046 0.307 - 4TET H74 174 3.296 3.992 0.138 - 4TET H75 175 3.736 4.032 -0.151 - 4TET H76 176 3.864 3.899 0.016 - 5CAP C89 177 4.406 3.016 0.876 - 5CAP O9 178 4.346 2.966 0.754 - 5CAP H77 179 4.514 3.008 0.859 - 5CAP H78 180 4.372 2.960 0.963 - 5CAP H79 181 4.379 3.122 0.888 - 6CAP C90 182 3.734 4.305 0.532 - 6CAP C91 183 3.772 4.179 0.444 - 6CAP C92 184 3.824 4.072 0.540 - 6CAP C93 185 3.875 4.223 0.342 - 6CAP O10 186 3.643 4.148 0.382 - 6CAP C94 187 3.627 4.041 0.304 - 6CAP O11 188 3.717 3.971 0.271 - 6CAP H80 189 3.701 4.387 0.468 - 6CAP H81 190 3.824 4.337 0.587 - 6CAP H82 191 3.659 4.278 0.607 - 6CAP H83 192 3.846 3.977 0.492 - 6CAP H84 193 3.757 4.051 0.625 - 6CAP H85 194 3.920 4.105 0.580 - 6CAP H86 195 3.832 4.293 0.271 - 6CAP H87 196 3.958 4.275 0.393 - 6CAP H88 197 3.910 4.130 0.295 - 4.33014 4.33014 4.33014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 197000.0 - 197 - 1TET C1 1 4.372 2.952 0.697 - 1TET O1 2 4.311 3.046 0.748 - 1TET C2 3 4.301 2.878 0.591 - 1TET C3 4 4.372 2.770 0.525 - 1TET C4 5 4.312 2.698 0.426 - 1TET C5 6 4.182 2.732 0.380 - 1TET C6 7 4.109 2.654 0.277 - 1TET C7 8 4.023 2.711 0.180 - 1TET C8 9 3.948 2.630 0.092 - 1TET C9 10 3.964 2.491 0.094 - 1TET O2 11 3.869 2.429 0.014 - 1TET C10 12 3.852 2.286 0.033 - 1TET C11 13 4.055 2.431 0.179 - 1TET C12 14 4.124 2.514 0.268 - 1TET C13 15 4.014 2.858 0.156 - 1TET C14 16 4.134 2.932 0.145 - 1TET C15 17 4.133 3.067 0.109 - 1TET C16 18 4.014 3.131 0.096 - 1TET C17 19 3.894 3.062 0.102 - 1TET C18 20 3.895 2.925 0.130 - 1TET C19 21 3.761 3.133 0.079 - 1TET N1 22 3.767 3.209 -0.049 - 1TET C20 23 3.713 3.227 0.189 - 1TET C21 24 4.115 2.836 0.445 - 1TET C22 25 4.172 2.909 0.546 - 1TET H1 26 4.469 2.740 0.563 - 1TET H2 27 4.362 2.611 0.386 - 1TET H3 28 3.881 2.672 0.017 - 1TET H4 29 3.767 2.251 -0.027 - 1TET H5 30 3.830 2.261 0.136 - 1TET H6 31 3.942 2.237 -0.007 - 1TET H7 32 4.079 2.326 0.191 - 1TET H8 33 4.198 2.469 0.333 - 1TET H9 34 4.226 2.879 0.167 - 1TET H10 35 4.230 3.113 0.094 - 1TET H11 36 4.012 3.235 0.066 - 1TET H12 37 3.801 2.871 0.138 - 1TET H13 38 3.680 3.061 0.071 - 1TET H14 39 3.769 3.311 -0.038 - 1TET H15 40 3.679 3.171 0.277 - 1TET H16 41 3.632 3.289 0.152 - 1TET H17 42 3.799 3.289 0.217 - 1TET H18 43 4.015 2.865 0.412 - 1TET H19 44 4.121 2.987 0.604 - 2TET C23 45 3.713 3.164 -0.165 - 2TET O3 46 3.670 3.047 -0.165 - 2TET C24 47 3.702 3.255 -0.280 - 2TET C25 48 3.752 3.385 -0.286 - 2TET C26 49 3.732 3.464 -0.398 - 2TET C27 50 3.663 3.413 -0.509 - 2TET C28 51 3.657 3.497 -0.629 - 2TET C29 52 3.767 3.562 -0.687 - 2TET C30 53 3.753 3.657 -0.791 - 2TET C31 54 3.630 3.693 -0.842 - 2TET O4 55 3.627 3.782 -0.948 - 2TET C32 56 3.505 3.857 -0.968 - 2TET C33 57 3.515 3.631 -0.784 - 2TET C34 58 3.529 3.533 -0.677 - 2TET C35 59 3.904 3.530 -0.639 - 2TET C36 60 3.947 3.401 -0.616 - 2TET C37 61 4.076 3.366 -0.578 - 2TET C38 62 4.170 3.470 -0.573 - 2TET C39 63 4.134 3.601 -0.605 - 2TET C40 64 4.003 3.629 -0.633 - 2TET C41 65 4.243 3.713 -0.621 - 2TET N2 66 4.236 3.790 -0.497 - 2TET C42 67 4.222 3.795 -0.745 - 2TET C43 68 3.608 3.286 -0.499 - 2TET C44 69 3.628 3.203 -0.388 - 2TET H20 70 3.813 3.428 -0.207 - 2TET H21 71 3.763 3.568 -0.393 - 2TET H22 72 3.843 3.706 -0.826 - 2TET H23 73 3.467 3.903 -0.877 - 2TET H24 74 3.428 3.796 -1.018 - 2TET H25 75 3.525 3.942 -1.033 - 2TET H26 76 3.415 3.663 -0.812 - 2TET H27 77 3.441 3.493 -0.629 - 2TET H28 78 3.875 3.320 -0.625 - 2TET H29 79 4.102 3.261 -0.571 - 2TET H30 80 4.274 3.449 -0.545 - 2TET H31 81 3.964 3.728 -0.651 - 2TET H32 82 4.341 3.665 -0.630 - 2TET H33 83 4.165 3.761 -0.428 - 2TET H34 84 4.315 3.845 -0.772 - 2TET H35 85 4.149 3.876 -0.743 - 2TET H36 86 4.201 3.724 -0.826 - 2TET H37 87 3.543 3.256 -0.580 - 2TET H38 88 3.589 3.102 -0.392 - 3TET C45 89 4.336 3.874 -0.452 - 3TET O5 90 4.439 3.876 -0.515 - 3TET C46 91 4.330 3.939 -0.324 - 3TET C47 92 4.421 4.039 -0.279 - 3TET C48 93 4.413 4.098 -0.152 - 3TET C49 94 4.318 4.059 -0.061 - 3TET C50 95 4.302 4.120 0.074 - 3TET C51 96 4.254 4.043 0.184 - 3TET C52 97 4.217 4.109 0.302 - 3TET C53 98 4.223 4.247 0.319 - 3TET O6 99 4.188 4.295 0.445 - 3TET C54 100 4.125 4.425 0.445 - 3TET C55 101 4.286 4.320 0.213 - 3TET C56 102 4.312 4.259 0.096 - 3TET C57 103 4.253 3.896 0.192 - 3TET C58 104 4.363 3.825 0.143 - 3TET C59 105 4.354 3.683 0.133 - 3TET C60 106 4.234 3.614 0.180 - 3TET C61 107 4.123 3.692 0.231 - 3TET C62 108 4.137 3.832 0.234 - 3TET C63 109 3.999 3.623 0.273 - 3TET N3 110 3.883 3.679 0.211 - 3TET C64 111 3.985 3.632 0.430 - 3TET C65 112 4.222 3.964 -0.108 - 3TET C66 113 4.225 3.908 -0.232 - 3TET H39 114 4.497 4.073 -0.349 - 3TET H40 115 4.488 4.170 -0.122 - 3TET H41 116 4.180 4.046 0.381 - 3TET H42 117 4.056 4.432 0.530 - 3TET H43 118 4.062 4.445 0.357 - 3TET H44 119 4.198 4.504 0.464 - 3TET H45 120 4.309 4.426 0.209 - 3TET H46 121 4.345 4.318 0.010 - 3TET H47 122 4.456 3.868 0.108 - 3TET H48 123 4.439 3.626 0.096 - 3TET H49 124 4.228 3.507 0.166 - 3TET H50 125 4.053 3.890 0.271 - 3TET H51 126 4.011 3.517 0.248 - 3TET H52 127 3.847 3.770 0.236 - 3TET H53 128 4.000 3.734 0.469 - 3TET H54 129 4.062 3.564 0.466 - 3TET H55 130 3.890 3.595 0.466 - 3TET H56 131 4.141 3.924 -0.047 - 3TET H57 132 4.140 3.844 -0.257 - 4TET C67 133 3.808 3.622 0.109 - 4TET O7 134 3.830 3.503 0.076 - 4TET C68 135 3.729 3.707 0.015 - 4TET C69 136 3.621 3.652 -0.055 - 4TET C70 137 3.544 3.725 -0.145 - 4TET C71 138 3.580 3.858 -0.179 - 4TET C72 139 3.511 3.930 -0.287 - 4TET C73 140 3.475 4.061 -0.277 - 4TET C74 141 3.416 4.124 -0.383 - 4TET C75 142 3.391 4.054 -0.506 - 4TET O8 143 3.324 4.104 -0.612 - 4TET C76 144 3.267 4.238 -0.597 - 4TET C77 145 3.434 3.928 -0.518 - 4TET C78 146 3.498 3.862 -0.408 - 4TET C79 147 3.506 4.145 -0.161 - 4TET C80 148 3.571 4.269 -0.177 - 4TET C81 149 3.597 4.356 -0.066 - 4TET C82 150 3.556 4.314 0.059 - 4TET C83 151 3.490 4.191 0.082 - 4TET C84 152 3.462 4.107 -0.031 - 4TET C85 153 3.454 4.146 0.220 - 4TET N4 154 3.535 4.025 0.240 - 4TET C86 155 3.314 4.112 0.235 - 4TET C87 156 3.691 3.907 -0.118 - 4TET C88 157 3.766 3.834 -0.019 - 4TET H58 158 3.595 3.548 -0.035 - 4TET H59 159 3.460 3.684 -0.198 - 4TET H60 160 3.373 4.223 -0.374 - 4TET H61 161 3.347 4.313 -0.595 - 4TET H62 162 3.210 4.248 -0.505 - 4TET H63 163 3.219 4.259 -0.693 - 4TET H64 164 3.421 3.873 -0.611 - 4TET H65 165 3.543 3.764 -0.420 - 4TET H66 166 3.590 4.315 -0.274 - 4TET H67 167 3.631 4.458 -0.079 - 4TET H68 168 3.581 4.379 0.142 - 4TET H69 169 3.420 4.007 -0.023 - 4TET H70 170 3.476 4.227 0.290 - 4TET H71 171 3.556 3.963 0.162 - 4TET H72 172 3.274 4.052 0.153 - 4TET H73 173 3.250 4.200 0.245 - 4TET H74 174 3.293 4.052 0.325 - 4TET H75 175 3.733 4.005 -0.135 - 4TET H76 176 3.852 3.880 0.028 - 5CAP C89 177 4.567 3.014 0.798 - 5CAP O9 178 4.496 2.915 0.731 - 5CAP H77 179 4.564 3.100 0.730 - 5CAP H78 180 4.669 2.977 0.817 - 5CAP H79 181 4.513 3.042 0.889 - 6CAP C90 182 3.728 3.967 0.610 - 6CAP C91 183 3.747 4.099 0.531 - 6CAP C92 184 3.893 4.110 0.481 - 6CAP C93 185 3.720 4.212 0.630 - 6CAP O10 186 3.652 4.118 0.425 - 6CAP C94 187 3.629 4.016 0.336 - 6CAP O11 188 3.694 3.915 0.327 - 6CAP H80 189 3.783 3.958 0.704 - 6CAP H81 190 3.757 3.881 0.548 - 6CAP H82 191 3.623 3.964 0.644 - 6CAP H83 192 3.966 4.125 0.561 - 6CAP H84 193 3.894 4.199 0.419 - 6CAP H85 194 3.928 4.016 0.434 - 6CAP H86 195 3.787 4.200 0.715 - 6CAP H87 196 3.740 4.309 0.580 - 6CAP H88 197 3.619 4.204 0.669 - 4.32460 4.32460 4.32460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 197200.0 - 197 - 1TET C1 1 3.790 2.904 0.666 - 1TET O1 2 3.680 2.860 0.698 - 1TET C2 3 3.863 2.835 0.557 - 1TET C3 4 3.815 2.720 0.494 - 1TET C4 5 3.893 2.658 0.394 - 1TET C5 6 4.017 2.715 0.354 - 1TET C6 7 4.094 2.662 0.241 - 1TET C7 8 4.149 2.743 0.134 - 1TET C8 9 4.223 2.675 0.036 - 1TET C9 10 4.236 2.538 0.033 - 1TET O2 11 4.308 2.489 -0.075 - 1TET C10 12 4.400 2.382 -0.049 - 1TET C11 13 4.185 2.459 0.136 - 1TET C12 14 4.114 2.519 0.236 - 1TET C13 15 4.130 2.894 0.123 - 1TET C14 16 4.239 2.977 0.088 - 1TET C15 17 4.219 3.118 0.078 - 1TET C16 18 4.087 3.168 0.092 - 1TET C17 19 3.977 3.084 0.118 - 1TET C18 20 4.005 2.951 0.140 - 1TET C19 21 3.832 3.134 0.122 - 1TET N1 22 3.792 3.214 0.005 - 1TET C20 23 3.808 3.217 0.245 - 1TET C21 24 4.065 2.825 0.420 - 1TET C22 25 3.988 2.884 0.522 - 1TET H1 26 3.725 2.674 0.532 - 1TET H2 27 3.859 2.566 0.347 - 1TET H3 28 4.269 2.734 -0.042 - 1TET H4 29 4.356 2.282 -0.057 - 1TET H5 30 4.438 2.403 0.052 - 1TET H6 31 4.483 2.392 -0.119 - 1TET H7 32 4.200 2.352 0.135 - 1TET H8 33 4.080 2.457 0.318 - 1TET H9 34 4.345 2.951 0.079 - 1TET H10 35 4.305 3.183 0.069 - 1TET H11 36 4.074 3.275 0.075 - 1TET H12 37 3.920 2.885 0.158 - 1TET H13 38 3.766 3.048 0.127 - 1TET H14 39 3.843 3.301 -0.013 - 1TET H15 40 3.701 3.214 0.265 - 1TET H16 41 3.844 3.319 0.226 - 1TET H17 42 3.861 3.175 0.331 - 1TET H18 43 4.163 2.867 0.395 - 1TET H19 44 4.034 2.953 0.591 - 2TET C23 45 3.713 3.172 -0.101 - 2TET O3 46 3.656 3.063 -0.094 - 2TET C24 47 3.692 3.255 -0.223 - 2TET C25 48 3.750 3.377 -0.238 - 2TET C26 49 3.720 3.460 -0.345 - 2TET C27 50 3.633 3.419 -0.450 - 2TET C28 51 3.612 3.511 -0.562 - 2TET C29 52 3.719 3.572 -0.635 - 2TET C30 53 3.680 3.664 -0.729 - 2TET C31 54 3.548 3.690 -0.763 - 2TET O4 55 3.514 3.795 -0.844 - 2TET C32 56 3.467 3.756 -0.972 - 2TET C33 57 3.450 3.619 -0.703 - 2TET C34 58 3.481 3.521 -0.603 - 2TET C35 59 3.864 3.544 -0.620 - 2TET C36 60 3.913 3.418 -0.604 - 2TET C37 61 4.051 3.394 -0.598 - 2TET C38 62 4.139 3.500 -0.608 - 2TET C39 63 4.091 3.631 -0.620 - 2TET C40 64 3.956 3.652 -0.615 - 2TET C41 65 4.195 3.743 -0.635 - 2TET N2 66 4.219 3.804 -0.501 - 2TET C42 67 4.142 3.855 -0.732 - 2TET C43 68 3.572 3.294 -0.434 - 2TET C44 69 3.602 3.217 -0.328 - 2TET H20 70 3.818 3.416 -0.164 - 2TET H21 71 3.774 3.554 -0.345 - 2TET H22 72 3.755 3.726 -0.779 - 2TET H23 73 3.523 3.673 -1.017 - 2TET H24 74 3.467 3.841 -1.040 - 2TET H25 75 3.362 3.731 -0.954 - 2TET H26 76 3.343 3.631 -0.723 - 2TET H27 77 3.400 3.470 -0.554 - 2TET H28 78 3.857 3.324 -0.608 - 2TET H29 79 4.087 3.292 -0.596 - 2TET H30 80 4.246 3.481 -0.605 - 2TET H31 81 3.923 3.754 -0.622 - 2TET H32 82 4.289 3.703 -0.671 - 2TET H33 83 4.141 3.832 -0.442 - 2TET H34 84 4.220 3.931 -0.738 - 2TET H35 85 4.056 3.902 -0.685 - 2TET H36 86 4.106 3.811 -0.824 - 2TET H37 87 3.499 3.261 -0.506 - 2TET H38 88 3.543 3.127 -0.310 - 3TET C45 89 4.332 3.869 -0.468 - 3TET O5 90 4.426 3.874 -0.545 - 3TET C46 91 4.340 3.934 -0.329 - 3TET C47 92 4.224 3.936 -0.250 - 3TET C48 93 4.222 3.999 -0.127 - 3TET C49 94 4.344 4.056 -0.072 - 3TET C50 95 4.337 4.121 0.064 - 3TET C51 96 4.303 4.050 0.177 - 3TET C52 97 4.292 4.118 0.303 - 3TET C53 98 4.317 4.257 0.321 - 3TET O6 99 4.301 4.311 0.443 - 3TET C54 100 4.361 4.439 0.467 - 3TET C55 101 4.364 4.323 0.208 - 3TET C56 102 4.366 4.258 0.081 - 3TET C57 103 4.292 3.907 0.179 - 3TET C58 104 4.403 3.824 0.145 - 3TET C59 105 4.396 3.687 0.140 - 3TET C60 106 4.280 3.628 0.179 - 3TET C61 107 4.165 3.701 0.225 - 3TET C62 108 4.175 3.837 0.226 - 3TET C63 109 4.042 3.624 0.261 - 3TET N3 110 3.929 3.684 0.187 - 3TET C64 111 4.010 3.636 0.410 - 3TET C65 112 4.460 4.055 -0.157 - 3TET C66 113 4.459 3.990 -0.282 - 3TET H39 114 4.131 3.893 -0.285 - 3TET H40 115 4.130 4.010 -0.072 - 3TET H41 116 4.263 4.071 0.397 - 3TET H42 117 4.469 4.434 0.453 - 3TET H43 118 4.347 4.465 0.573 - 3TET H44 119 4.319 4.512 0.399 - 3TET H45 120 4.379 4.430 0.214 - 3TET H46 121 4.401 4.309 -0.009 - 3TET H47 122 4.497 3.873 0.118 - 3TET H48 123 4.479 3.627 0.101 - 3TET H49 124 4.278 3.519 0.178 - 3TET H50 125 4.093 3.897 0.266 - 3TET H51 126 4.050 3.516 0.238 - 3TET H52 127 3.913 3.782 0.209 - 3TET H53 128 3.981 3.737 0.442 - 3TET H54 129 4.093 3.605 0.473 - 3TET H55 130 3.923 3.576 0.436 - 3TET H56 131 4.549 4.101 -0.116 - 3TET H57 132 4.550 3.989 -0.341 - 4TET C67 133 3.857 3.625 0.086 - 4TET O7 134 3.880 3.506 0.056 - 4TET C68 135 3.763 3.694 0.008 - 4TET C69 136 3.645 3.632 -0.047 - 4TET C70 137 3.556 3.707 -0.127 - 4TET C71 138 3.579 3.838 -0.161 - 4TET C72 139 3.484 3.912 -0.246 - 4TET C73 140 3.442 4.043 -0.221 - 4TET C74 141 3.367 4.109 -0.315 - 4TET C75 142 3.312 4.047 -0.429 - 4TET O8 143 3.227 4.118 -0.516 - 4TET C76 144 3.186 4.047 -0.635 - 4TET C77 145 3.351 3.917 -0.457 - 4TET C78 146 3.440 3.853 -0.365 - 4TET C79 147 3.477 4.117 -0.102 - 4TET C80 148 3.523 4.252 -0.104 - 4TET C81 149 3.549 4.318 0.017 - 4TET C82 150 3.538 4.254 0.138 - 4TET C83 151 3.495 4.123 0.142 - 4TET C84 152 3.466 4.059 0.023 - 4TET C85 153 3.493 4.053 0.277 - 4TET N4 154 3.613 3.972 0.279 - 4TET C86 155 3.378 3.958 0.289 - 4TET C87 156 3.696 3.899 -0.104 - 4TET C88 157 3.785 3.828 -0.030 - 4TET H58 158 3.608 3.536 -0.013 - 4TET H59 159 3.463 3.662 -0.157 - 4TET H60 160 3.345 4.214 -0.304 - 4TET H61 161 3.124 3.959 -0.613 - 4TET H62 162 3.270 4.010 -0.694 - 4TET H63 163 3.133 4.115 -0.702 - 4TET H64 164 3.318 3.860 -0.543 - 4TET H65 165 3.481 3.758 -0.398 - 4TET H66 166 3.534 4.308 -0.196 - 4TET H67 167 3.576 4.424 0.021 - 4TET H68 168 3.571 4.310 0.226 - 4TET H69 169 3.430 3.956 0.021 - 4TET H70 170 3.489 4.126 0.358 - 4TET H71 171 3.612 3.894 0.214 - 4TET H72 172 3.395 3.878 0.218 - 4TET H73 173 3.284 4.003 0.255 - 4TET H74 174 3.376 3.925 0.393 - 4TET H75 175 3.713 4.004 -0.125 - 4TET H76 176 3.877 3.878 0.001 - 5CAP C89 177 3.791 3.077 0.844 - 5CAP O9 178 3.838 3.022 0.710 - 5CAP H77 179 3.817 3.016 0.931 - 5CAP H78 180 3.682 3.084 0.832 - 5CAP H79 181 3.837 3.174 0.860 - 6CAP C90 182 3.843 4.307 0.486 - 6CAP C91 183 3.884 4.173 0.424 - 6CAP C92 184 3.965 4.090 0.526 - 6CAP C93 185 3.966 4.198 0.302 - 6CAP O10 186 3.752 4.123 0.394 - 6CAP C94 187 3.739 4.008 0.322 - 6CAP O11 188 3.822 3.927 0.304 - 6CAP H80 189 3.934 4.360 0.516 - 6CAP H81 190 3.775 4.279 0.567 - 6CAP H82 191 3.796 4.365 0.405 - 6CAP H83 192 4.004 4.005 0.471 - 6CAP H84 193 3.899 4.047 0.602 - 6CAP H85 194 4.046 4.151 0.568 - 6CAP H86 195 4.044 4.273 0.317 - 6CAP H87 196 4.012 4.103 0.268 - 6CAP H88 197 3.902 4.236 0.221 - 4.31662 4.31662 4.31662 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 197400.0 - 197 - 1TET C1 1 4.328 3.014 0.780 - 1TET O1 2 4.306 3.134 0.790 - 1TET C2 3 4.272 2.938 0.668 - 1TET C3 4 4.345 2.842 0.601 - 1TET C4 5 4.291 2.767 0.497 - 1TET C5 6 4.159 2.786 0.449 - 1TET C6 7 4.104 2.708 0.337 - 1TET C7 8 4.041 2.763 0.221 - 1TET C8 9 4.002 2.670 0.115 - 1TET C9 10 4.010 2.530 0.131 - 1TET O2 11 3.974 2.437 0.042 - 1TET C10 12 4.010 2.460 -0.096 - 1TET C11 13 4.066 2.478 0.248 - 1TET C12 14 4.119 2.570 0.343 - 1TET C13 15 4.035 2.907 0.182 - 1TET C14 16 4.142 2.992 0.174 - 1TET C15 17 4.124 3.127 0.151 - 1TET C16 18 3.999 3.177 0.116 - 1TET C17 19 3.889 3.086 0.118 - 1TET C18 20 3.909 2.953 0.147 - 1TET C19 21 3.749 3.125 0.076 - 1TET N1 22 3.754 3.203 -0.046 - 1TET C20 23 3.684 3.203 0.188 - 1TET C21 24 4.094 2.898 0.506 - 1TET C22 25 4.144 2.973 0.614 - 1TET H1 26 4.448 2.818 0.624 - 1TET H2 27 4.356 2.695 0.450 - 1TET H3 28 3.964 2.711 0.022 - 1TET H4 29 3.991 2.367 -0.150 - 1TET H5 30 4.116 2.484 -0.108 - 1TET H6 31 3.949 2.538 -0.142 - 1TET H7 32 4.070 2.371 0.261 - 1TET H8 33 4.160 2.538 0.439 - 1TET H9 34 4.240 2.958 0.208 - 1TET H10 35 4.206 3.197 0.152 - 1TET H11 36 3.992 3.283 0.098 - 1TET H12 37 3.827 2.885 0.135 - 1TET H13 38 3.692 3.033 0.060 - 1TET H14 39 3.778 3.301 -0.037 - 1TET H15 40 3.752 3.284 0.217 - 1TET H16 41 3.664 3.137 0.273 - 1TET H17 42 3.590 3.246 0.153 - 1TET H18 43 3.992 2.919 0.475 - 1TET H19 44 4.079 3.047 0.659 - 2TET C23 45 3.690 3.164 -0.161 - 2TET O3 46 3.631 3.058 -0.159 - 2TET C24 47 3.692 3.252 -0.278 - 2TET C25 48 3.780 3.360 -0.281 - 2TET C26 49 3.759 3.456 -0.385 - 2TET C27 50 3.661 3.442 -0.486 - 2TET C28 51 3.631 3.540 -0.591 - 2TET C29 52 3.733 3.599 -0.665 - 2TET C30 53 3.691 3.704 -0.756 - 2TET C31 54 3.555 3.730 -0.785 - 2TET O4 55 3.502 3.824 -0.874 - 2TET C32 56 3.582 3.926 -0.926 - 2TET C33 57 3.461 3.662 -0.709 - 2TET C34 58 3.499 3.572 -0.611 - 2TET C35 59 3.880 3.558 -0.668 - 2TET C36 60 3.920 3.425 -0.682 - 2TET C37 61 4.058 3.392 -0.689 - 2TET C38 62 4.150 3.488 -0.676 - 2TET C39 63 4.113 3.621 -0.660 - 2TET C40 64 3.978 3.655 -0.651 - 2TET C41 65 4.228 3.724 -0.658 - 2TET N2 66 4.215 3.794 -0.534 - 2TET C42 67 4.217 3.829 -0.771 - 2TET C43 68 3.584 3.328 -0.482 - 2TET C44 69 3.594 3.236 -0.379 - 2TET H20 70 3.851 3.380 -0.202 - 2TET H21 71 3.817 3.546 -0.369 - 2TET H22 72 3.764 3.759 -0.814 - 2TET H23 73 3.625 3.980 -0.842 - 2TET H24 74 3.524 3.997 -0.986 - 2TET H25 75 3.662 3.882 -0.986 - 2TET H26 76 3.355 3.682 -0.720 - 2TET H27 77 3.425 3.533 -0.542 - 2TET H28 78 3.842 3.351 -0.695 - 2TET H29 79 4.091 3.290 -0.701 - 2TET H30 80 4.253 3.454 -0.686 - 2TET H31 81 3.957 3.759 -0.629 - 2TET H32 82 4.325 3.673 -0.669 - 2TET H33 83 4.166 3.744 -0.460 - 2TET H34 84 4.121 3.881 -0.764 - 2TET H35 85 4.217 3.783 -0.871 - 2TET H36 86 4.300 3.901 -0.768 - 2TET H37 87 3.509 3.309 -0.558 - 2TET H38 88 3.519 3.157 -0.377 - 3TET C45 89 4.328 3.863 -0.480 - 3TET O5 90 4.434 3.854 -0.538 - 3TET C46 91 4.310 3.915 -0.342 - 3TET C47 92 4.410 4.002 -0.284 - 3TET C48 93 4.403 4.053 -0.155 - 3TET C49 94 4.292 4.025 -0.075 - 3TET C50 95 4.291 4.070 0.065 - 3TET C51 96 4.263 3.985 0.179 - 3TET C52 97 4.252 4.043 0.306 - 3TET C53 98 4.271 4.175 0.328 - 3TET O6 99 4.249 4.219 0.456 - 3TET C54 100 4.218 4.361 0.468 - 3TET C55 101 4.306 4.257 0.218 - 3TET C56 102 4.310 4.204 0.091 - 3TET C57 103 4.239 3.839 0.162 - 3TET C58 104 4.331 3.753 0.092 - 3TET C59 105 4.300 3.616 0.079 - 3TET C60 106 4.180 3.565 0.126 - 3TET C61 107 4.089 3.646 0.206 - 3TET C62 108 4.118 3.785 0.220 - 3TET C63 109 3.967 3.586 0.259 - 3TET N3 110 3.853 3.638 0.190 - 3TET C64 111 3.962 3.610 0.410 - 3TET C65 112 4.191 3.949 -0.130 - 3TET C66 113 4.201 3.888 -0.257 - 3TET H39 114 4.500 4.023 -0.341 - 3TET H40 115 4.487 4.108 -0.112 - 3TET H41 116 4.221 3.991 0.397 - 3TET H42 117 4.141 4.396 0.399 - 3TET H43 118 4.313 4.415 0.458 - 3TET H44 119 4.180 4.387 0.567 - 3TET H45 120 4.320 4.364 0.235 - 3TET H46 121 4.312 4.265 0.001 - 3TET H47 122 4.427 3.789 0.058 - 3TET H48 123 4.366 3.550 0.025 - 3TET H49 124 4.173 3.459 0.106 - 3TET H50 125 4.062 3.854 0.281 - 3TET H51 126 3.968 3.477 0.250 - 3TET H52 127 3.831 3.730 0.227 - 3TET H53 128 3.933 3.711 0.441 - 3TET H54 129 4.051 3.573 0.461 - 3TET H55 130 3.882 3.542 0.442 - 3TET H56 131 4.105 3.915 -0.074 - 3TET H57 132 4.118 3.828 -0.295 - 4TET C67 133 3.808 3.601 0.066 - 4TET O7 134 3.826 3.488 0.026 - 4TET C68 135 3.735 3.698 -0.026 - 4TET C69 136 3.627 3.650 -0.106 - 4TET C70 137 3.567 3.737 -0.202 - 4TET C71 138 3.604 3.873 -0.207 - 4TET C72 139 3.539 3.957 -0.309 - 4TET C73 140 3.502 4.095 -0.279 - 4TET C74 141 3.442 4.178 -0.383 - 4TET C75 142 3.422 4.131 -0.510 - 4TET O8 143 3.365 4.227 -0.593 - 4TET C76 144 3.335 4.175 -0.724 - 4TET C77 145 3.467 3.999 -0.546 - 4TET C78 146 3.528 3.916 -0.444 - 4TET C79 147 3.506 4.151 -0.143 - 4TET C80 148 3.568 4.278 -0.128 - 4TET C81 149 3.588 4.329 0.003 - 4TET C82 150 3.550 4.254 0.112 - 4TET C83 151 3.484 4.126 0.099 - 4TET C84 152 3.461 4.076 -0.033 - 4TET C85 153 3.447 4.041 0.219 - 4TET N4 154 3.545 3.933 0.232 - 4TET C86 155 3.318 3.967 0.213 - 4TET C87 156 3.706 3.921 -0.126 - 4TET C88 157 3.774 3.830 -0.039 - 4TET H58 158 3.601 3.545 -0.092 - 4TET H59 159 3.490 3.694 -0.264 - 4TET H60 160 3.401 4.273 -0.351 - 4TET H61 161 3.277 4.083 -0.724 - 4TET H62 162 3.431 4.146 -0.771 - 4TET H63 163 3.283 4.251 -0.783 - 4TET H64 164 3.448 3.957 -0.643 - 4TET H65 165 3.563 3.819 -0.480 - 4TET H66 166 3.602 4.327 -0.218 - 4TET H67 167 3.629 4.428 0.019 - 4TET H68 168 3.562 4.292 0.213 - 4TET H69 169 3.411 3.984 -0.059 - 4TET H70 170 3.445 4.106 0.307 - 4TET H71 171 3.568 3.883 0.147 - 4TET H72 172 3.302 3.915 0.308 - 4TET H73 173 3.317 3.897 0.128 - 4TET H74 174 3.238 4.039 0.203 - 4TET H75 175 3.747 4.022 -0.132 - 4TET H76 176 3.861 3.873 0.010 - 5CAP C89 177 4.447 2.997 0.988 - 5CAP O9 178 4.417 2.940 0.855 - 5CAP H77 179 4.362 3.027 1.048 - 5CAP H78 180 4.503 3.090 0.973 - 5CAP H79 181 4.515 2.929 1.042 - 6CAP C90 182 3.744 3.931 0.598 - 6CAP C91 183 3.745 4.059 0.518 - 6CAP C92 184 3.881 4.100 0.461 - 6CAP C93 185 3.701 4.185 0.602 - 6CAP O10 186 3.644 4.048 0.417 - 6CAP C94 187 3.653 3.953 0.316 - 6CAP O11 188 3.747 3.878 0.300 - 6CAP H80 189 3.811 3.945 0.683 - 6CAP H81 190 3.776 3.845 0.538 - 6CAP H82 191 3.641 3.925 0.635 - 6CAP H83 192 3.875 4.185 0.394 - 6CAP H84 193 3.923 4.020 0.400 - 6CAP H85 194 3.949 4.124 0.545 - 6CAP H86 195 3.730 4.279 0.557 - 6CAP H87 196 3.593 4.181 0.623 - 6CAP H88 197 3.751 4.189 0.700 - 4.32255 4.32255 4.32255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 197600.0 - 197 - 1TET C1 1 3.862 2.790 0.758 - 1TET O1 2 3.741 2.783 0.785 - 1TET C2 3 3.904 2.764 0.616 - 1TET C3 4 3.826 2.700 0.519 - 1TET C4 5 3.870 2.657 0.396 - 1TET C5 6 4.003 2.676 0.361 - 1TET C6 7 4.057 2.617 0.232 - 1TET C7 8 4.120 2.693 0.134 - 1TET C8 9 4.154 2.637 0.005 - 1TET C9 10 4.127 2.504 -0.020 - 1TET O2 11 4.158 2.456 -0.143 - 1TET C10 12 4.162 2.306 -0.155 - 1TET C11 13 4.061 2.428 0.078 - 1TET C12 14 4.031 2.481 0.202 - 1TET C13 15 4.131 2.837 0.140 - 1TET C14 16 4.257 2.903 0.143 - 1TET C15 17 4.264 3.039 0.168 - 1TET C16 18 4.148 3.116 0.169 - 1TET C17 19 4.020 3.060 0.154 - 1TET C18 20 4.016 2.919 0.140 - 1TET C19 21 3.891 3.132 0.169 - 1TET N1 22 3.862 3.220 0.052 - 1TET C20 23 3.886 3.206 0.298 - 1TET C21 24 4.087 2.748 0.448 - 1TET C22 25 4.034 2.795 0.572 - 1TET H1 26 3.724 2.677 0.546 - 1TET H2 27 3.806 2.598 0.330 - 1TET H3 28 4.209 2.689 -0.073 - 1TET H4 29 4.064 2.269 -0.186 - 1TET H5 30 4.202 2.254 -0.068 - 1TET H6 31 4.229 2.282 -0.238 - 1TET H7 32 4.042 2.326 0.048 - 1TET H8 33 3.979 2.421 0.277 - 1TET H9 34 4.345 2.839 0.136 - 1TET H10 35 4.365 3.078 0.172 - 1TET H11 36 4.164 3.222 0.188 - 1TET H12 37 3.920 2.868 0.131 - 1TET H13 38 3.814 3.056 0.183 - 1TET H14 39 3.887 3.318 0.046 - 1TET H15 40 3.963 3.284 0.301 - 1TET H16 41 3.899 3.140 0.384 - 1TET H17 42 3.791 3.259 0.308 - 1TET H18 43 4.188 2.770 0.415 - 1TET H19 44 4.100 2.854 0.636 - 2TET C23 45 3.806 3.166 -0.061 - 2TET O3 46 3.781 3.043 -0.071 - 2TET C24 47 3.762 3.254 -0.170 - 2TET C25 48 3.835 3.369 -0.202 - 2TET C26 49 3.793 3.449 -0.311 - 2TET C27 50 3.687 3.414 -0.396 - 2TET C28 51 3.644 3.497 -0.513 - 2TET C29 52 3.732 3.564 -0.605 - 2TET C30 53 3.674 3.634 -0.713 - 2TET C31 54 3.533 3.648 -0.722 - 2TET O4 55 3.480 3.727 -0.823 - 2TET C32 56 3.359 3.692 -0.886 - 2TET C33 57 3.449 3.585 -0.631 - 2TET C34 58 3.505 3.512 -0.531 - 2TET C35 59 3.874 3.551 -0.597 - 2TET C36 60 3.934 3.423 -0.587 - 2TET C37 61 4.074 3.411 -0.588 - 2TET C38 62 4.151 3.526 -0.585 - 2TET C39 63 4.094 3.654 -0.594 - 2TET C40 64 3.952 3.667 -0.605 - 2TET C41 65 4.189 3.778 -0.621 - 2TET N2 66 4.176 3.859 -0.497 - 2TET C42 67 4.140 3.859 -0.743 - 2TET C43 68 3.623 3.290 -0.368 - 2TET C44 69 3.660 3.213 -0.257 - 2TET H20 70 3.914 3.405 -0.137 - 2TET H21 71 3.842 3.544 -0.328 - 2TET H22 72 3.738 3.683 -0.785 - 2TET H23 73 3.282 3.764 -0.856 - 2TET H24 74 3.318 3.594 -0.864 - 2TET H25 75 3.371 3.696 -0.995 - 2TET H26 76 3.341 3.583 -0.641 - 2TET H27 77 3.435 3.462 -0.464 - 2TET H28 78 3.878 3.331 -0.582 - 2TET H29 79 4.119 3.313 -0.598 - 2TET H30 80 4.260 3.521 -0.586 - 2TET H31 81 3.911 3.767 -0.613 - 2TET H32 82 4.292 3.744 -0.635 - 2TET H33 83 4.131 3.812 -0.419 - 2TET H34 84 4.038 3.894 -0.725 - 2TET H35 85 4.135 3.795 -0.832 - 2TET H36 86 4.210 3.939 -0.767 - 2TET H37 87 3.539 3.253 -0.425 - 2TET H38 88 3.601 3.127 -0.230 - 3TET C45 89 4.268 3.952 -0.463 - 3TET O5 90 4.352 3.986 -0.553 - 3TET C46 91 4.276 4.011 -0.329 - 3TET C47 92 4.185 3.971 -0.232 - 3TET C48 93 4.183 4.027 -0.104 - 3TET C49 94 4.285 4.120 -0.068 - 3TET C50 95 4.292 4.175 0.069 - 3TET C51 96 4.282 4.095 0.185 - 3TET C52 97 4.288 4.159 0.309 - 3TET C53 98 4.300 4.300 0.317 - 3TET O6 99 4.307 4.349 0.445 - 3TET C54 100 4.305 4.487 0.477 - 3TET C55 101 4.309 4.379 0.199 - 3TET C56 102 4.300 4.316 0.077 - 3TET C57 103 4.286 3.949 0.180 - 3TET C58 104 4.400 3.881 0.132 - 3TET C59 105 4.403 3.743 0.122 - 3TET C60 106 4.291 3.665 0.163 - 3TET C61 107 4.184 3.728 0.228 - 3TET C62 108 4.176 3.868 0.223 - 3TET C63 109 4.060 3.649 0.257 - 3TET N3 110 3.944 3.705 0.176 - 3TET C64 111 4.034 3.662 0.406 - 3TET C65 112 4.379 4.158 -0.161 - 3TET C66 113 4.376 4.107 -0.291 - 3TET H39 114 4.111 3.894 -0.255 - 3TET H40 115 4.110 3.998 -0.028 - 3TET H41 116 4.277 4.106 0.403 - 3TET H42 117 4.390 4.526 0.420 - 3TET H43 118 4.319 4.507 0.584 - 3TET H44 119 4.213 4.539 0.444 - 3TET H45 120 4.311 4.487 0.210 - 3TET H46 121 4.318 4.378 -0.010 - 3TET H47 122 4.491 3.930 0.101 - 3TET H48 123 4.491 3.691 0.086 - 3TET H49 124 4.303 3.557 0.161 - 3TET H50 125 4.089 3.918 0.262 - 3TET H51 126 4.074 3.545 0.230 - 3TET H52 127 3.934 3.806 0.178 - 3TET H53 128 4.012 3.764 0.438 - 3TET H54 129 4.130 3.628 0.442 - 3TET H55 130 3.956 3.593 0.441 - 3TET H56 131 4.461 4.217 -0.121 - 3TET H57 132 4.450 4.137 -0.365 - 4TET C67 133 3.875 3.638 0.080 - 4TET O7 134 3.879 3.515 0.079 - 4TET C68 135 3.786 3.715 -0.013 - 4TET C69 136 3.675 3.657 -0.079 - 4TET C70 137 3.593 3.723 -0.166 - 4TET C71 138 3.621 3.862 -0.197 - 4TET C72 139 3.537 3.937 -0.293 - 4TET C73 140 3.480 4.065 -0.268 - 4TET C74 141 3.405 4.122 -0.374 - 4TET C75 142 3.383 4.059 -0.499 - 4TET O8 143 3.305 4.123 -0.589 - 4TET C76 144 3.358 4.128 -0.723 - 4TET C77 145 3.443 3.936 -0.515 - 4TET C78 146 3.518 3.875 -0.415 - 4TET C79 147 3.487 4.139 -0.141 - 4TET C80 148 3.507 4.278 -0.136 - 4TET C81 149 3.505 4.343 -0.014 - 4TET C82 150 3.489 4.270 0.110 - 4TET C83 151 3.480 4.125 0.107 - 4TET C84 152 3.475 4.063 -0.020 - 4TET C85 153 3.476 4.047 0.232 - 4TET N4 154 3.595 3.967 0.235 - 4TET C86 155 3.361 3.950 0.246 - 4TET C87 156 3.733 3.922 -0.138 - 4TET C88 157 3.810 3.852 -0.049 - 4TET H58 158 3.654 3.553 -0.053 - 4TET H59 159 3.508 3.672 -0.211 - 4TET H60 160 3.344 4.209 -0.352 - 4TET H61 161 3.466 4.125 -0.734 - 4TET H62 162 3.320 4.218 -0.773 - 4TET H63 163 3.319 4.040 -0.775 - 4TET H64 164 3.421 3.874 -0.602 - 4TET H65 165 3.561 3.776 -0.433 - 4TET H66 166 3.520 4.340 -0.225 - 4TET H67 167 3.520 4.451 -0.011 - 4TET H68 168 3.492 4.324 0.204 - 4TET H69 169 3.455 3.956 -0.028 - 4TET H70 170 3.472 4.114 0.319 - 4TET H71 171 3.612 3.893 0.167 - 4TET H72 172 3.367 3.872 0.170 - 4TET H73 173 3.272 4.013 0.232 - 4TET H74 174 3.348 3.902 0.344 - 4TET H75 175 3.770 4.019 -0.173 - 4TET H76 176 3.889 3.907 -0.000 - 5CAP C89 177 3.901 2.858 0.981 - 5CAP O9 178 3.957 2.815 0.850 - 5CAP H77 179 3.980 2.912 1.034 - 5CAP H78 180 3.883 2.767 1.039 - 5CAP H79 181 3.817 2.927 0.975 - 6CAP C90 182 3.807 4.334 0.425 - 6CAP C91 183 3.848 4.198 0.365 - 6CAP C92 184 3.906 4.105 0.476 - 6CAP C93 185 3.957 4.223 0.254 - 6CAP O10 186 3.725 4.152 0.314 - 6CAP C94 187 3.716 4.025 0.266 - 6CAP O11 188 3.807 3.947 0.247 - 6CAP H80 189 3.771 4.321 0.527 - 6CAP H81 190 3.725 4.378 0.367 - 6CAP H82 191 3.895 4.401 0.429 - 6CAP H83 192 3.975 4.162 0.540 - 6CAP H84 193 3.960 4.017 0.443 - 6CAP H85 194 3.828 4.086 0.550 - 6CAP H86 195 4.029 4.289 0.302 - 6CAP H87 196 4.005 4.129 0.225 - 6CAP H88 197 3.901 4.273 0.174 - 4.31087 4.31087 4.31087 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 197800.0 - 197 - 1TET C1 1 4.329 2.594 0.751 - 1TET O1 2 4.321 2.703 0.801 - 1TET C2 3 4.244 2.576 0.626 - 1TET C3 4 4.153 2.675 0.579 - 1TET C4 5 4.081 2.663 0.458 - 1TET C5 6 4.109 2.557 0.368 - 1TET C6 7 4.041 2.544 0.237 - 1TET C7 8 4.014 2.651 0.149 - 1TET C8 9 3.942 2.624 0.032 - 1TET C9 10 3.903 2.494 0.000 - 1TET O2 11 3.844 2.469 -0.119 - 1TET C10 12 3.758 2.355 -0.137 - 1TET C11 13 3.938 2.384 0.083 - 1TET C12 14 4.014 2.410 0.195 - 1TET C13 15 4.047 2.792 0.174 - 1TET C14 16 4.179 2.831 0.181 - 1TET C15 17 4.210 2.968 0.190 - 1TET C16 18 4.110 3.064 0.184 - 1TET C17 19 3.978 3.024 0.174 - 1TET C18 20 3.945 2.890 0.168 - 1TET C19 21 3.859 3.121 0.175 - 1TET N1 22 3.851 3.195 0.045 - 1TET C20 23 3.865 3.224 0.285 - 1TET C21 24 4.193 2.457 0.413 - 1TET C22 25 4.254 2.466 0.544 - 1TET H1 26 4.137 2.764 0.638 - 1TET H2 27 4.016 2.743 0.424 - 1TET H3 28 3.923 2.700 -0.042 - 1TET H4 29 3.810 2.260 -0.128 - 1TET H5 30 3.719 2.361 -0.239 - 1TET H6 31 3.667 2.354 -0.076 - 1TET H7 32 3.910 2.281 0.060 - 1TET H8 33 4.044 2.321 0.248 - 1TET H9 34 4.257 2.756 0.190 - 1TET H10 35 4.314 3.000 0.188 - 1TET H11 36 4.139 3.168 0.188 - 1TET H12 37 3.840 2.864 0.165 - 1TET H13 38 3.768 3.062 0.182 - 1TET H14 39 3.860 3.296 0.051 - 1TET H15 40 3.894 3.174 0.378 - 1TET H16 41 3.763 3.261 0.305 - 1TET H17 42 3.942 3.296 0.256 - 1TET H18 43 4.232 2.384 0.344 - 1TET H19 44 4.325 2.384 0.558 - 2TET C23 45 3.782 3.145 -0.062 - 2TET O3 46 3.754 3.026 -0.057 - 2TET C24 47 3.749 3.233 -0.180 - 2TET C25 48 3.713 3.172 -0.304 - 2TET C26 49 3.670 3.249 -0.414 - 2TET C27 50 3.678 3.392 -0.406 - 2TET C28 51 3.642 3.467 -0.525 - 2TET C29 52 3.737 3.562 -0.580 - 2TET C30 53 3.687 3.636 -0.691 - 2TET C31 54 3.557 3.611 -0.749 - 2TET O4 55 3.507 3.680 -0.856 - 2TET C32 56 3.591 3.695 -0.969 - 2TET C33 57 3.469 3.521 -0.691 - 2TET C34 58 3.513 3.455 -0.573 - 2TET C35 59 3.881 3.578 -0.548 - 2TET C36 60 3.960 3.465 -0.514 - 2TET C37 61 4.099 3.476 -0.497 - 2TET C38 62 4.156 3.594 -0.518 - 2TET C39 63 4.087 3.709 -0.546 - 2TET C40 64 3.949 3.700 -0.557 - 2TET C41 65 4.172 3.838 -0.557 - 2TET N2 66 4.170 3.902 -0.425 - 2TET C42 67 4.112 3.929 -0.661 - 2TET C43 68 3.710 3.451 -0.285 - 2TET C44 69 3.753 3.372 -0.180 - 2TET H20 70 3.711 3.065 -0.315 - 2TET H21 71 3.636 3.206 -0.508 - 2TET H22 72 3.753 3.711 -0.730 - 2TET H23 73 3.639 3.601 -1.000 - 2TET H24 74 3.669 3.768 -0.943 - 2TET H25 75 3.531 3.732 -1.052 - 2TET H26 76 3.368 3.510 -0.727 - 2TET H27 77 3.446 3.385 -0.522 - 2TET H28 78 3.917 3.366 -0.508 - 2TET H29 79 4.156 3.388 -0.470 - 2TET H30 80 4.263 3.604 -0.506 - 2TET H31 81 3.901 3.797 -0.569 - 2TET H32 82 4.275 3.818 -0.587 - 2TET H33 83 4.108 3.863 -0.355 - 2TET H34 84 4.024 3.982 -0.621 - 2TET H35 85 4.086 3.888 -0.759 - 2TET H36 86 4.183 4.010 -0.680 - 2TET H37 87 3.708 3.559 -0.281 - 2TET H38 88 3.776 3.413 -0.082 - 3TET C45 89 4.266 3.991 -0.380 - 3TET O5 90 4.356 4.027 -0.455 - 3TET C46 91 4.274 4.033 -0.237 - 3TET C47 92 4.167 3.997 -0.145 - 3TET C48 93 4.176 4.053 -0.016 - 3TET C49 94 4.287 4.129 0.031 - 3TET C50 95 4.299 4.188 0.165 - 3TET C51 96 4.272 4.105 0.279 - 3TET C52 97 4.273 4.163 0.407 - 3TET C53 98 4.302 4.299 0.424 - 3TET O6 99 4.315 4.350 0.549 - 3TET C54 100 4.293 4.490 0.575 - 3TET C55 101 4.330 4.378 0.312 - 3TET C56 102 4.318 4.324 0.181 - 3TET C57 103 4.240 3.959 0.270 - 3TET C58 104 4.336 3.878 0.214 - 3TET C59 105 4.318 3.745 0.181 - 3TET C60 106 4.199 3.685 0.225 - 3TET C61 107 4.090 3.763 0.276 - 3TET C62 108 4.113 3.900 0.291 - 3TET C63 109 3.948 3.701 0.293 - 3TET N3 110 3.858 3.757 0.202 - 3TET C64 111 3.897 3.727 0.433 - 3TET C65 112 4.378 4.174 -0.064 - 3TET C66 113 4.366 4.124 -0.198 - 3TET H39 114 4.079 3.940 -0.172 - 3TET H40 115 4.094 4.036 0.053 - 3TET H41 116 4.251 4.106 0.497 - 3TET H42 117 4.299 4.514 0.681 - 3TET H43 118 4.202 4.525 0.523 - 3TET H44 119 4.372 4.554 0.534 - 3TET H45 120 4.356 4.483 0.322 - 3TET H46 121 4.327 4.389 0.093 - 3TET H47 122 4.435 3.919 0.194 - 3TET H48 123 4.386 3.684 0.122 - 3TET H49 124 4.187 3.578 0.209 - 3TET H50 125 4.031 3.958 0.329 - 3TET H51 126 3.959 3.594 0.273 - 3TET H52 127 3.853 3.859 0.196 - 3TET H53 128 3.964 3.683 0.508 - 3TET H54 129 3.802 3.673 0.437 - 3TET H55 130 3.882 3.832 0.455 - 3TET H56 131 4.461 4.237 -0.033 - 3TET H57 132 4.441 4.160 -0.269 - 4TET C67 133 3.771 3.687 0.118 - 4TET O7 134 3.745 3.568 0.141 - 4TET C68 135 3.711 3.753 -0.000 - 4TET C69 136 3.602 3.688 -0.052 - 4TET C70 137 3.542 3.733 -0.168 - 4TET C71 138 3.572 3.862 -0.222 - 4TET C72 139 3.496 3.920 -0.340 - 4TET C73 140 3.455 4.052 -0.356 - 4TET C74 141 3.387 4.093 -0.470 - 4TET C75 142 3.353 4.001 -0.576 - 4TET O8 143 3.289 4.051 -0.681 - 4TET C76 144 3.272 3.969 -0.798 - 4TET C77 145 3.396 3.869 -0.558 - 4TET C78 146 3.463 3.828 -0.444 - 4TET C79 147 3.483 4.152 -0.251 - 4TET C80 148 3.529 4.279 -0.285 - 4TET C81 149 3.561 4.373 -0.185 - 4TET C82 150 3.537 4.353 -0.047 - 4TET C83 151 3.485 4.224 -0.013 - 4TET C84 152 3.459 4.127 -0.116 - 4TET C85 153 3.466 4.192 0.134 - 4TET N4 154 3.570 4.093 0.171 - 4TET C86 155 3.328 4.144 0.178 - 4TET C87 156 3.678 3.935 -0.161 - 4TET C88 157 3.747 3.878 -0.052 - 4TET H58 158 3.560 3.598 -0.010 - 4TET H59 159 3.460 3.676 -0.208 - 4TET H60 160 3.357 4.197 -0.479 - 4TET H61 161 3.366 3.918 -0.819 - 4TET H62 162 3.238 4.024 -0.887 - 4TET H63 163 3.190 3.899 -0.780 - 4TET H64 164 3.373 3.792 -0.633 - 4TET H65 165 3.486 3.724 -0.423 - 4TET H66 166 3.557 4.307 -0.386 - 4TET H67 167 3.606 4.467 -0.216 - 4TET H68 168 3.564 4.431 0.024 - 4TET H69 169 3.426 4.030 -0.083 - 4TET H70 170 3.495 4.283 0.189 - 4TET H71 171 3.565 4.004 0.121 - 4TET H72 172 3.262 4.231 0.178 - 4TET H73 173 3.325 4.098 0.277 - 4TET H74 174 3.298 4.067 0.106 - 4TET H75 175 3.709 4.030 -0.204 - 4TET H76 176 3.832 3.926 -0.006 - 5CAP C89 177 4.508 2.529 0.888 - 5CAP O9 178 4.418 2.498 0.782 - 5CAP H77 179 4.453 2.557 0.979 - 5CAP H78 180 4.580 2.607 0.860 - 5CAP H79 181 4.567 2.442 0.916 - 6CAP C90 182 3.834 4.452 0.308 - 6CAP C91 183 3.845 4.305 0.292 - 6CAP C92 184 3.898 4.246 0.426 - 6CAP C93 185 3.947 4.283 0.186 - 6CAP O10 186 3.713 4.256 0.249 - 6CAP C94 187 3.694 4.126 0.211 - 6CAP O11 188 3.772 4.035 0.233 - 6CAP H80 189 3.780 4.499 0.226 - 6CAP H81 190 3.932 4.500 0.316 - 6CAP H82 191 3.782 4.481 0.400 - 6CAP H83 192 3.923 4.140 0.415 - 6CAP H84 193 3.829 4.267 0.508 - 6CAP H85 194 3.993 4.293 0.447 - 6CAP H86 195 3.993 4.183 0.188 - 6CAP H87 196 3.903 4.304 0.088 - 6CAP H88 197 4.030 4.352 0.194 - 4.32900 4.32900 4.32900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198600.0 - 197 - 1TET C1 1 4.472 2.874 0.583 - 1TET O1 2 4.434 2.967 0.657 - 1TET C2 3 4.369 2.816 0.499 - 1TET C3 4 4.234 2.862 0.501 - 1TET C4 5 4.141 2.810 0.409 - 1TET C5 6 4.168 2.710 0.321 - 1TET C6 7 4.066 2.656 0.237 - 1TET C7 8 3.978 2.726 0.152 - 1TET C8 9 3.884 2.659 0.071 - 1TET C9 10 3.871 2.516 0.075 - 1TET O2 11 3.781 2.446 0.002 - 1TET C10 12 3.731 2.502 -0.118 - 1TET C11 13 3.959 2.448 0.158 - 1TET C12 14 4.054 2.519 0.236 - 1TET C13 15 3.985 2.870 0.137 - 1TET C14 16 4.114 2.935 0.120 - 1TET C15 17 4.112 3.074 0.110 - 1TET C16 18 3.992 3.149 0.125 - 1TET C17 19 3.871 3.089 0.138 - 1TET C18 20 3.869 2.943 0.135 - 1TET C19 21 3.743 3.168 0.148 - 1TET N1 22 3.726 3.243 0.026 - 1TET C20 23 3.741 3.256 0.271 - 1TET C21 24 4.300 2.660 0.319 - 1TET C22 25 4.395 2.713 0.404 - 1TET H1 26 4.198 2.940 0.568 - 1TET H2 27 4.038 2.844 0.415 - 1TET H3 28 3.811 2.717 0.016 - 1TET H4 29 3.815 2.533 -0.181 - 1TET H5 30 3.669 2.590 -0.097 - 1TET H6 31 3.666 2.431 -0.170 - 1TET H7 32 3.947 2.340 0.167 - 1TET H8 33 4.119 2.463 0.303 - 1TET H9 34 4.207 2.878 0.125 - 1TET H10 35 4.211 3.118 0.108 - 1TET H11 36 4.006 3.257 0.124 - 1TET H12 37 3.774 2.890 0.133 - 1TET H13 38 3.662 3.095 0.158 - 1TET H14 39 3.779 3.330 0.017 - 1TET H15 40 3.654 3.324 0.276 - 1TET H16 41 3.824 3.325 0.280 - 1TET H17 42 3.740 3.198 0.363 - 1TET H18 43 4.320 2.578 0.251 - 1TET H19 44 4.493 2.666 0.402 - 2TET C23 45 3.653 3.205 -0.082 - 2TET O3 46 3.586 3.107 -0.076 - 2TET C24 47 3.647 3.285 -0.209 - 2TET C25 48 3.570 3.244 -0.319 - 2TET C26 49 3.568 3.316 -0.440 - 2TET C27 50 3.644 3.437 -0.451 - 2TET C28 51 3.647 3.511 -0.582 - 2TET C29 52 3.769 3.564 -0.632 - 2TET C30 53 3.758 3.650 -0.741 - 2TET C31 54 3.634 3.678 -0.805 - 2TET O4 55 3.624 3.751 -0.920 - 2TET C32 56 3.664 3.673 -1.040 - 2TET C33 57 3.519 3.620 -0.754 - 2TET C34 58 3.525 3.545 -0.638 - 2TET C35 59 3.906 3.532 -0.579 - 2TET C36 60 3.945 3.398 -0.549 - 2TET C37 61 4.078 3.365 -0.522 - 2TET C38 62 4.174 3.468 -0.529 - 2TET C39 63 4.141 3.599 -0.563 - 2TET C40 64 4.010 3.631 -0.588 - 2TET C41 65 4.252 3.700 -0.561 - 2TET N2 66 4.232 3.790 -0.451 - 2TET C42 67 4.262 3.769 -0.700 - 2TET C43 68 3.716 3.471 -0.338 - 2TET C44 69 3.726 3.394 -0.221 - 2TET H20 70 3.506 3.159 -0.300 - 2TET H21 71 3.510 3.282 -0.524 - 2TET H22 72 3.846 3.693 -0.787 - 2TET H23 73 3.621 3.721 -1.128 - 2TET H24 74 3.634 3.567 -1.039 - 2TET H25 75 3.772 3.683 -1.051 - 2TET H26 76 3.422 3.639 -0.799 - 2TET H27 77 3.432 3.506 -0.596 - 2TET H28 78 3.878 3.313 -0.555 - 2TET H29 79 4.096 3.259 -0.504 - 2TET H30 80 4.278 3.437 -0.531 - 2TET H31 81 3.984 3.733 -0.612 - 2TET H32 82 4.346 3.646 -0.546 - 2TET H33 83 4.152 3.775 -0.391 - 2TET H34 84 4.354 3.827 -0.716 - 2TET H35 85 4.181 3.840 -0.718 - 2TET H36 86 4.253 3.694 -0.780 - 2TET H37 87 3.764 3.569 -0.343 - 2TET H38 88 3.791 3.427 -0.142 - 3TET C45 89 4.324 3.883 -0.409 - 3TET O5 90 4.420 3.901 -0.484 - 3TET C46 91 4.311 3.940 -0.274 - 3TET C47 92 4.192 3.926 -0.197 - 3TET C48 93 4.178 3.987 -0.072 - 3TET C49 94 4.280 4.066 -0.019 - 3TET C50 95 4.269 4.123 0.118 - 3TET C51 96 4.232 4.048 0.231 - 3TET C52 97 4.208 4.110 0.355 - 3TET C53 98 4.225 4.246 0.371 - 3TET O6 99 4.209 4.299 0.501 - 3TET C54 100 4.233 4.438 0.525 - 3TET C55 101 4.259 4.325 0.261 - 3TET C56 102 4.274 4.262 0.134 - 3TET C57 103 4.233 3.903 0.224 - 3TET C58 104 4.342 3.823 0.181 - 3TET C59 105 4.331 3.684 0.183 - 3TET C60 106 4.216 3.625 0.236 - 3TET C61 107 4.106 3.701 0.279 - 3TET C62 108 4.117 3.842 0.268 - 3TET C63 109 3.980 3.641 0.317 - 3TET N3 110 3.871 3.700 0.236 - 3TET C64 111 3.964 3.654 0.471 - 3TET C65 112 4.398 4.077 -0.086 - 3TET C66 113 4.418 4.011 -0.214 - 3TET H39 114 4.108 3.876 -0.242 - 3TET H40 115 4.086 3.971 -0.016 - 3TET H41 116 4.183 4.046 0.439 - 3TET H42 117 4.170 4.500 0.461 - 3TET H43 118 4.338 4.461 0.505 - 3TET H44 119 4.211 4.463 0.630 - 3TET H45 120 4.273 4.432 0.268 - 3TET H46 121 4.307 4.319 0.048 - 3TET H47 122 4.435 3.872 0.154 - 3TET H48 123 4.418 3.629 0.150 - 3TET H49 124 4.217 3.516 0.231 - 3TET H50 125 4.030 3.902 0.294 - 3TET H51 126 3.988 3.533 0.303 - 3TET H52 127 3.839 3.796 0.248 - 3TET H53 128 4.053 3.618 0.524 - 3TET H54 129 3.871 3.607 0.505 - 3TET H55 130 3.962 3.760 0.495 - 3TET H56 131 4.482 4.129 -0.041 - 3TET H57 132 4.509 4.026 -0.272 - 4TET C67 133 3.805 3.639 0.125 - 4TET O7 134 3.841 3.527 0.087 - 4TET C68 135 3.709 3.711 0.048 - 4TET C69 136 3.592 3.654 0.004 - 4TET C70 137 3.518 3.714 -0.098 - 4TET C71 138 3.561 3.840 -0.145 - 4TET C72 139 3.500 3.902 -0.259 - 4TET C73 140 3.465 4.036 -0.266 - 4TET C74 141 3.418 4.083 -0.390 - 4TET C75 142 3.404 4.008 -0.503 - 4TET O8 143 3.359 4.075 -0.618 - 4TET C76 144 3.352 4.006 -0.745 - 4TET C77 145 3.437 3.872 -0.491 - 4TET C78 146 3.482 3.819 -0.374 - 4TET C79 147 3.478 4.129 -0.145 - 4TET C80 148 3.525 4.264 -0.162 - 4TET C81 149 3.537 4.350 -0.052 - 4TET C82 150 3.502 4.309 0.079 - 4TET C83 151 3.454 4.180 0.100 - 4TET C84 152 3.445 4.097 -0.012 - 4TET C85 153 3.420 4.123 0.233 - 4TET N4 154 3.521 4.020 0.258 - 4TET C86 155 3.280 4.053 0.239 - 4TET C87 156 3.679 3.901 -0.098 - 4TET C88 157 3.754 3.836 -0.005 - 4TET H58 158 3.557 3.559 0.043 - 4TET H59 159 3.436 3.662 -0.146 - 4TET H60 160 3.375 4.183 -0.383 - 4TET H61 161 3.306 4.076 -0.815 - 4TET H62 162 3.289 3.916 -0.741 - 4TET H63 163 3.455 3.979 -0.774 - 4TET H64 164 3.426 3.798 -0.569 - 4TET H65 165 3.508 3.714 -0.370 - 4TET H66 166 3.546 4.294 -0.263 - 4TET H67 167 3.566 4.454 -0.066 - 4TET H68 168 3.504 4.381 0.159 - 4TET H69 169 3.418 3.994 0.006 - 4TET H70 170 3.429 4.206 0.304 - 4TET H71 171 3.529 3.950 0.186 - 4TET H72 172 3.271 3.967 0.174 - 4TET H73 173 3.208 4.129 0.208 - 4TET H74 174 3.265 4.024 0.343 - 4TET H75 175 3.706 3.999 -0.134 - 4TET H76 176 3.854 3.872 0.019 - 5CAP C89 177 4.701 2.895 0.640 - 5CAP O9 178 4.597 2.823 0.574 - 5CAP H77 179 4.794 2.840 0.620 - 5CAP H78 180 4.685 2.902 0.748 - 5CAP H79 181 4.714 2.998 0.606 - 6CAP C90 182 3.747 4.344 0.476 - 6CAP C91 183 3.777 4.204 0.430 - 6CAP C92 184 3.870 4.134 0.535 - 6CAP C93 185 3.848 4.222 0.293 - 6CAP O10 186 3.651 4.137 0.408 - 6CAP C94 187 3.638 4.047 0.314 - 6CAP O11 188 3.722 3.960 0.286 - 6CAP H80 189 3.684 4.393 0.401 - 6CAP H81 190 3.844 4.392 0.494 - 6CAP H82 191 3.696 4.341 0.572 - 6CAP H83 192 3.952 4.201 0.563 - 6CAP H84 193 3.918 4.043 0.498 - 6CAP H85 194 3.809 4.108 0.622 - 6CAP H86 195 3.775 4.233 0.213 - 6CAP H87 196 3.922 4.303 0.292 - 6CAP H88 197 3.911 4.137 0.264 - 4.31945 4.31945 4.31945 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 199000.0 - 197 - 1TET C1 1 3.705 2.757 0.642 - 1TET O1 2 3.717 2.847 0.727 - 1TET C2 3 3.810 2.746 0.535 - 1TET C3 4 3.927 2.830 0.535 - 1TET C4 5 4.027 2.815 0.445 - 1TET C5 6 4.021 2.705 0.357 - 1TET C6 7 4.144 2.680 0.272 - 1TET C7 8 4.205 2.781 0.181 - 1TET C8 9 4.304 2.734 0.095 - 1TET C9 10 4.352 2.607 0.091 - 1TET O2 11 4.459 2.569 0.009 - 1TET C10 12 4.478 2.643 -0.116 - 1TET C11 13 4.298 2.516 0.178 - 1TET C12 14 4.194 2.550 0.265 - 1TET C13 15 4.164 2.920 0.176 - 1TET C14 16 4.263 3.028 0.169 - 1TET C15 17 4.225 3.156 0.153 - 1TET C16 18 4.089 3.186 0.144 - 1TET C17 19 3.991 3.091 0.158 - 1TET C18 20 4.025 2.954 0.167 - 1TET C19 21 3.848 3.128 0.163 - 1TET N1 22 3.819 3.205 0.042 - 1TET C20 23 3.806 3.212 0.287 - 1TET C21 24 3.914 2.617 0.357 - 1TET C22 25 3.810 2.636 0.444 - 1TET H1 26 3.934 2.912 0.606 - 1TET H2 27 4.118 2.873 0.455 - 1TET H3 28 4.346 2.814 0.035 - 1TET H4 29 4.520 2.742 -0.098 - 1TET H5 30 4.387 2.649 -0.178 - 1TET H6 31 4.546 2.587 -0.180 - 1TET H7 32 4.333 2.414 0.180 - 1TET H8 33 4.156 2.472 0.329 - 1TET H9 34 4.364 2.994 0.150 - 1TET H10 35 4.298 3.236 0.148 - 1TET H11 36 4.059 3.290 0.147 - 1TET H12 37 3.955 2.873 0.180 - 1TET H13 38 3.784 3.040 0.159 - 1TET H14 39 3.797 3.304 0.043 - 1TET H15 40 3.836 3.159 0.378 - 1TET H16 41 3.697 3.224 0.290 - 1TET H17 42 3.866 3.303 0.284 - 1TET H18 43 3.915 2.531 0.291 - 1TET H19 44 3.732 2.561 0.454 - 2TET C23 45 3.764 3.142 -0.068 - 2TET O3 46 3.752 3.021 -0.069 - 2TET C24 47 3.725 3.217 -0.189 - 2TET C25 48 3.642 3.165 -0.289 - 2TET C26 49 3.595 3.242 -0.395 - 2TET C27 50 3.634 3.376 -0.411 - 2TET C28 51 3.584 3.458 -0.515 - 2TET C29 52 3.667 3.540 -0.601 - 2TET C30 53 3.612 3.614 -0.705 - 2TET C31 54 3.474 3.622 -0.721 - 2TET O4 55 3.432 3.697 -0.825 - 2TET C32 56 3.292 3.709 -0.855 - 2TET C33 57 3.394 3.548 -0.631 - 2TET C34 58 3.449 3.464 -0.529 - 2TET C35 59 3.811 3.537 -0.602 - 2TET C36 60 3.874 3.407 -0.596 - 2TET C37 61 4.005 3.394 -0.607 - 2TET C38 62 4.089 3.513 -0.622 - 2TET C39 63 4.030 3.642 -0.622 - 2TET C40 64 3.893 3.654 -0.610 - 2TET C41 65 4.114 3.762 -0.629 - 2TET N2 66 4.131 3.822 -0.496 - 2TET C42 67 4.066 3.861 -0.731 - 2TET C43 68 3.715 3.430 -0.319 - 2TET C44 69 3.762 3.351 -0.212 - 2TET H20 70 3.599 3.066 -0.278 - 2TET H21 71 3.541 3.196 -0.477 - 2TET H22 72 3.675 3.665 -0.777 - 2TET H23 73 3.254 3.616 -0.899 - 2TET H24 74 3.273 3.798 -0.917 - 2TET H25 75 3.230 3.719 -0.766 - 2TET H26 76 3.286 3.558 -0.638 - 2TET H27 77 3.385 3.401 -0.468 - 2TET H28 78 3.804 3.324 -0.602 - 2TET H29 79 4.048 3.295 -0.605 - 2TET H30 80 4.197 3.504 -0.630 - 2TET H31 81 3.842 3.750 -0.614 - 2TET H32 82 4.214 3.729 -0.663 - 2TET H33 83 4.059 3.797 -0.428 - 2TET H34 84 3.977 3.906 -0.688 - 2TET H35 85 4.042 3.818 -0.830 - 2TET H36 86 4.144 3.936 -0.747 - 2TET H37 87 3.732 3.537 -0.324 - 2TET H38 88 3.825 3.405 -0.142 - 3TET C45 89 4.243 3.896 -0.460 - 3TET O5 90 4.321 3.924 -0.552 - 3TET C46 91 4.260 3.949 -0.325 - 3TET C47 92 4.371 4.029 -0.289 - 3TET C48 93 4.388 4.079 -0.161 - 3TET C49 94 4.298 4.048 -0.058 - 3TET C50 95 4.325 4.097 0.082 - 3TET C51 96 4.310 4.021 0.201 - 3TET C52 97 4.329 4.084 0.325 - 3TET C53 98 4.377 4.216 0.335 - 3TET O6 99 4.399 4.264 0.459 - 3TET C54 100 4.399 4.406 0.485 - 3TET C55 101 4.383 4.295 0.219 - 3TET C56 102 4.366 4.236 0.093 - 3TET C57 103 4.282 3.875 0.197 - 3TET C58 104 4.371 3.799 0.123 - 3TET C59 105 4.348 3.661 0.111 - 3TET C60 106 4.232 3.604 0.169 - 3TET C61 107 4.143 3.678 0.244 - 3TET C62 108 4.169 3.815 0.260 - 3TET C63 109 4.020 3.615 0.297 - 3TET N3 110 3.917 3.680 0.216 - 3TET C64 111 4.005 3.647 0.447 - 3TET C65 112 4.181 3.976 -0.093 - 3TET C66 113 4.163 3.929 -0.220 - 3TET H39 114 4.439 4.051 -0.371 - 3TET H40 115 4.477 4.135 -0.136 - 3TET H41 116 4.308 4.033 0.417 - 3TET H42 117 4.391 4.422 0.593 - 3TET H43 118 4.304 4.442 0.443 - 3TET H44 119 4.488 4.457 0.448 - 3TET H45 120 4.416 4.398 0.224 - 3TET H46 121 4.378 4.288 -0.001 - 3TET H47 122 4.455 3.844 0.072 - 3TET H48 123 4.417 3.602 0.053 - 3TET H49 124 4.200 3.502 0.151 - 3TET H50 125 4.103 3.875 0.322 - 3TET H51 126 4.021 3.506 0.284 - 3TET H52 127 3.931 3.781 0.213 - 3TET H53 128 3.925 3.594 0.498 - 3TET H54 129 3.989 3.754 0.461 - 3TET H55 130 4.098 3.625 0.501 - 3TET H56 131 4.116 3.946 -0.011 - 3TET H57 132 4.067 3.882 -0.241 - 4TET C67 133 3.847 3.621 0.109 - 4TET O7 134 3.830 3.499 0.112 - 4TET C68 135 3.777 3.697 0.009 - 4TET C69 136 3.657 3.646 -0.043 - 4TET C70 137 3.582 3.722 -0.136 - 4TET C71 138 3.629 3.847 -0.181 - 4TET C72 139 3.563 3.927 -0.280 - 4TET C73 140 3.527 4.069 -0.264 - 4TET C74 141 3.453 4.125 -0.364 - 4TET C75 142 3.406 4.056 -0.478 - 4TET O8 143 3.351 4.130 -0.577 - 4TET C76 144 3.359 4.077 -0.709 - 4TET C77 145 3.441 3.920 -0.491 - 4TET C78 146 3.512 3.856 -0.390 - 4TET C79 147 3.553 4.143 -0.142 - 4TET C80 148 3.610 4.273 -0.157 - 4TET C81 149 3.644 4.350 -0.043 - 4TET C82 150 3.604 4.297 0.083 - 4TET C83 151 3.550 4.167 0.094 - 4TET C84 152 3.525 4.094 -0.017 - 4TET C85 153 3.540 4.102 0.231 - 4TET N4 154 3.659 4.017 0.242 - 4TET C86 155 3.411 4.025 0.270 - 4TET C87 156 3.749 3.901 -0.123 - 4TET C88 157 3.820 3.819 -0.031 - 4TET H58 158 3.618 3.551 -0.008 - 4TET H59 159 3.488 3.686 -0.179 - 4TET H60 160 3.414 4.225 -0.349 - 4TET H61 161 3.324 4.153 -0.780 - 4TET H62 162 3.294 3.989 -0.716 - 4TET H63 163 3.460 4.047 -0.735 - 4TET H64 164 3.416 3.860 -0.578 - 4TET H65 165 3.532 3.750 -0.402 - 4TET H66 166 3.636 4.323 -0.249 - 4TET H67 167 3.684 4.450 -0.055 - 4TET H68 168 3.621 4.358 0.171 - 4TET H69 169 3.482 3.994 -0.003 - 4TET H70 170 3.543 4.188 0.299 - 4TET H71 171 3.675 3.944 0.173 - 4TET H72 172 3.406 3.925 0.225 - 4TET H73 173 3.322 4.082 0.241 - 4TET H74 174 3.424 4.007 0.377 - 4TET H75 175 3.785 4.000 -0.151 - 4TET H76 176 3.913 3.854 0.013 - 5CAP C89 177 3.492 2.687 0.725 - 5CAP O9 178 3.597 2.672 0.627 - 5CAP H77 179 3.405 2.623 0.711 - 5CAP H78 180 3.460 2.791 0.715 - 5CAP H79 181 3.524 2.674 0.829 - 6CAP C90 182 3.874 4.396 0.414 - 6CAP C91 183 3.912 4.257 0.367 - 6CAP C92 184 3.993 4.192 0.477 - 6CAP C93 185 3.998 4.259 0.236 - 6CAP O10 186 3.779 4.192 0.344 - 6CAP C94 187 3.775 4.064 0.299 - 6CAP O11 188 3.862 3.980 0.298 - 6CAP H80 189 3.830 4.397 0.515 - 6CAP H81 190 3.808 4.453 0.348 - 6CAP H82 191 3.965 4.456 0.423 - 6CAP H83 192 3.933 4.189 0.567 - 6CAP H84 193 4.078 4.260 0.483 - 6CAP H85 194 4.024 4.091 0.448 - 6CAP H86 195 4.092 4.312 0.253 - 6CAP H87 196 4.024 4.158 0.202 - 6CAP H88 197 3.938 4.303 0.155 - 4.32702 4.32702 4.32702 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 199400.0 - 197 - 1TET C1 1 4.458 2.738 0.654 - 1TET O1 2 4.567 2.689 0.667 - 1TET C2 3 4.373 2.704 0.538 - 1TET C3 4 4.243 2.756 0.527 - 1TET C4 5 4.163 2.711 0.425 - 1TET C5 6 4.207 2.623 0.330 - 1TET C6 7 4.117 2.575 0.221 - 1TET C7 8 4.025 2.655 0.152 - 1TET C8 9 3.940 2.593 0.054 - 1TET C9 10 3.948 2.456 0.021 - 1TET O2 11 3.888 2.390 -0.086 - 1TET C10 12 3.833 2.460 -0.190 - 1TET C11 13 4.038 2.383 0.091 - 1TET C12 14 4.121 2.439 0.190 - 1TET C13 15 4.024 2.807 0.169 - 1TET C14 16 4.146 2.883 0.165 - 1TET C15 17 4.142 3.022 0.183 - 1TET C16 18 4.023 3.089 0.187 - 1TET C17 19 3.902 3.024 0.175 - 1TET C18 20 3.903 2.884 0.174 - 1TET C19 21 3.775 3.108 0.167 - 1TET N1 22 3.780 3.216 0.070 - 1TET C20 23 3.751 3.170 0.300 - 1TET C21 24 4.339 2.583 0.335 - 1TET C22 25 4.419 2.617 0.442 - 1TET H1 26 4.198 2.813 0.607 - 1TET H2 27 4.058 2.739 0.422 - 1TET H3 28 3.879 2.663 -0.003 - 1TET H4 29 3.776 2.388 -0.250 - 1TET H5 30 3.910 2.511 -0.248 - 1TET H6 31 3.759 2.536 -0.161 - 1TET H7 32 4.049 2.279 0.061 - 1TET H8 33 4.189 2.367 0.237 - 1TET H9 34 4.244 2.837 0.155 - 1TET H10 35 4.232 3.082 0.178 - 1TET H11 36 4.024 3.197 0.202 - 1TET H12 37 3.808 2.835 0.162 - 1TET H13 38 3.693 3.044 0.133 - 1TET H14 39 3.767 3.310 0.110 - 1TET H15 40 3.662 3.234 0.300 - 1TET H16 41 3.829 3.238 0.333 - 1TET H17 42 3.734 3.091 0.373 - 1TET H18 43 4.368 2.512 0.256 - 1TET H19 44 4.518 2.572 0.451 - 2TET C23 45 3.755 3.200 -0.063 - 2TET O3 46 3.738 3.080 -0.109 - 2TET C24 47 3.750 3.315 -0.151 - 2TET C25 48 3.682 3.298 -0.275 - 2TET C26 49 3.669 3.408 -0.364 - 2TET C27 50 3.721 3.531 -0.327 - 2TET C28 51 3.703 3.649 -0.407 - 2TET C29 52 3.808 3.720 -0.470 - 2TET C30 53 3.778 3.830 -0.545 - 2TET C31 54 3.650 3.884 -0.560 - 2TET O4 55 3.642 3.996 -0.644 - 2TET C32 56 3.511 4.042 -0.677 - 2TET C33 57 3.549 3.805 -0.509 - 2TET C34 58 3.571 3.687 -0.434 - 2TET C35 59 3.948 3.673 -0.460 - 2TET C36 60 3.974 3.536 -0.497 - 2TET C37 61 4.104 3.480 -0.483 - 2TET C38 62 4.206 3.569 -0.439 - 2TET C39 63 4.185 3.702 -0.413 - 2TET C40 64 4.054 3.759 -0.418 - 2TET C41 65 4.302 3.797 -0.370 - 2TET N2 66 4.265 3.880 -0.252 - 2TET C42 67 4.348 3.880 -0.490 - 2TET C43 68 3.797 3.550 -0.213 - 2TET C44 69 3.806 3.438 -0.126 - 2TET H20 70 3.643 3.199 -0.296 - 2TET H21 71 3.613 3.396 -0.457 - 2TET H22 72 3.860 3.877 -0.598 - 2TET H23 73 3.453 3.961 -0.721 - 2TET H24 74 3.521 4.117 -0.756 - 2TET H25 75 3.457 4.077 -0.588 - 2TET H26 76 3.444 3.833 -0.518 - 2TET H27 77 3.475 3.648 -0.399 - 2TET H28 78 3.887 3.486 -0.538 - 2TET H29 79 4.123 3.378 -0.514 - 2TET H30 80 4.307 3.531 -0.427 - 2TET H31 81 4.032 3.861 -0.392 - 2TET H32 82 4.385 3.731 -0.342 - 2TET H33 83 4.166 3.898 -0.239 - 2TET H34 84 4.266 3.929 -0.541 - 2TET H35 85 4.393 3.814 -0.565 - 2TET H36 86 4.422 3.956 -0.465 - 2TET H37 87 3.844 3.643 -0.185 - 2TET H38 88 3.861 3.448 -0.032 - 3TET C45 89 4.360 3.936 -0.169 - 3TET O5 90 4.478 3.909 -0.186 - 3TET C46 91 4.316 3.989 -0.034 - 3TET C47 92 4.411 4.039 0.058 - 3TET C48 93 4.376 4.086 0.185 - 3TET C49 94 4.245 4.077 0.222 - 3TET C50 95 4.211 4.104 0.359 - 3TET C51 96 4.159 4.005 0.444 - 3TET C52 97 4.136 4.035 0.580 - 3TET C53 98 4.157 4.160 0.630 - 3TET O6 99 4.116 4.183 0.756 - 3TET C54 100 4.122 4.311 0.810 - 3TET C55 101 4.221 4.254 0.542 - 3TET C56 102 4.249 4.227 0.406 - 3TET C57 103 4.114 3.868 0.397 - 3TET C58 104 4.203 3.776 0.338 - 3TET C59 105 4.171 3.640 0.313 - 3TET C60 106 4.040 3.601 0.339 - 3TET C61 107 3.940 3.687 0.392 - 3TET C62 108 3.987 3.820 0.428 - 3TET C63 109 3.796 3.637 0.416 - 3TET N3 110 3.712 3.682 0.305 - 3TET C64 111 3.728 3.701 0.544 - 3TET C65 112 4.150 4.023 0.135 - 3TET C66 113 4.185 3.989 0.003 - 3TET H39 114 4.515 4.037 0.028 - 3TET H40 115 4.451 4.121 0.254 - 3TET H41 116 4.085 3.971 0.650 - 3TET H42 117 4.077 4.305 0.910 - 3TET H43 118 4.074 4.385 0.746 - 3TET H44 119 4.224 4.347 0.825 - 3TET H45 120 4.235 4.355 0.581 - 3TET H46 121 4.305 4.302 0.353 - 3TET H47 122 4.303 3.813 0.317 - 3TET H48 123 4.242 3.570 0.271 - 3TET H49 124 4.007 3.502 0.313 - 3TET H50 125 3.927 3.897 0.474 - 3TET H51 126 3.807 3.528 0.423 - 3TET H52 127 3.671 3.775 0.306 - 3TET H53 128 3.799 3.689 0.626 - 3TET H54 129 3.634 3.655 0.575 - 3TET H55 130 3.710 3.810 0.535 - 3TET H56 131 4.047 4.023 0.171 - 3TET H57 132 4.107 3.942 -0.057 - 4TET C67 133 3.689 3.612 0.191 - 4TET O7 134 3.740 3.501 0.178 - 4TET C68 135 3.588 3.663 0.094 - 4TET C69 136 3.525 3.788 0.109 - 4TET C70 137 3.426 3.830 0.022 - 4TET C71 138 3.389 3.755 -0.090 - 4TET C72 139 3.294 3.813 -0.186 - 4TET C73 140 3.313 3.947 -0.234 - 4TET C74 141 3.216 3.998 -0.323 - 4TET C75 142 3.119 3.916 -0.383 - 4TET O8 143 3.038 3.951 -0.481 - 4TET C76 144 3.065 4.076 -0.555 - 4TET C77 145 3.107 3.787 -0.333 - 4TET C78 146 3.194 3.736 -0.242 - 4TET C79 147 3.416 4.035 -0.178 - 4TET C80 148 3.383 4.158 -0.112 - 4TET C81 149 3.481 4.249 -0.068 - 4TET C82 150 3.617 4.216 -0.074 - 4TET C83 151 3.653 4.099 -0.141 - 4TET C84 152 3.555 4.016 -0.193 - 4TET C85 153 3.802 4.062 -0.165 - 4TET N4 154 3.835 4.061 -0.303 - 4TET C86 155 3.840 3.932 -0.092 - 4TET C87 156 3.448 3.625 -0.102 - 4TET C88 157 3.541 3.576 -0.011 - 4TET H58 158 3.546 3.851 0.194 - 4TET H59 159 3.375 3.923 0.046 - 4TET H60 160 3.218 4.104 -0.343 - 4TET H61 161 3.060 4.161 -0.487 - 4TET H62 162 2.994 4.091 -0.637 - 4TET H63 163 3.165 4.063 -0.596 - 4TET H64 164 3.034 3.723 -0.379 - 4TET H65 165 3.186 3.632 -0.212 - 4TET H66 166 3.279 4.184 -0.103 - 4TET H67 167 3.457 4.349 -0.033 - 4TET H68 168 3.693 4.286 -0.040 - 4TET H69 169 3.588 3.926 -0.245 - 4TET H70 170 3.864 4.139 -0.115 - 4TET H71 171 3.760 4.035 -0.368 - 4TET H72 172 3.919 3.884 -0.148 - 4TET H73 173 3.753 3.865 -0.087 - 4TET H74 174 3.881 3.953 0.007 - 4TET H75 175 3.414 3.559 -0.180 - 4TET H76 176 3.574 3.474 -0.026 - 5CAP C89 177 4.506 2.876 0.845 - 5CAP O9 178 4.412 2.825 0.749 - 5CAP H77 179 4.581 2.936 0.794 - 5CAP H78 180 4.561 2.805 0.907 - 5CAP H79 181 4.460 2.947 0.914 - 6CAP C90 182 3.924 4.240 -0.713 - 6CAP C91 183 3.993 4.250 -0.566 - 6CAP C92 184 3.993 4.395 -0.515 - 6CAP C93 185 4.141 4.205 -0.583 - 6CAP O10 186 3.908 4.161 -0.492 - 6CAP C94 187 3.930 4.138 -0.364 - 6CAP O11 188 4.023 4.184 -0.294 - 6CAP H80 189 3.987 4.297 -0.780 - 6CAP H81 190 3.823 4.277 -0.695 - 6CAP H82 191 3.917 4.141 -0.758 - 6CAP H83 192 3.906 4.408 -0.449 - 6CAP H84 193 3.988 4.464 -0.600 - 6CAP H85 194 4.085 4.420 -0.463 - 6CAP H86 195 4.201 4.284 -0.629 - 6CAP H87 196 4.188 4.185 -0.486 - 6CAP H88 197 4.144 4.112 -0.642 - 4.30889 4.30889 4.30889 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 199600.0 - 197 - 1TET C1 1 4.320 2.669 0.737 - 1TET O1 2 4.419 2.605 0.773 - 1TET C2 3 4.283 2.658 0.595 - 1TET C3 4 4.155 2.702 0.547 - 1TET C4 5 4.114 2.691 0.421 - 1TET C5 6 4.206 2.632 0.328 - 1TET C6 7 4.155 2.603 0.197 - 1TET C7 8 4.081 2.702 0.123 - 1TET C8 9 4.025 2.668 -0.004 - 1TET C9 10 4.052 2.539 -0.058 - 1TET O2 11 3.989 2.514 -0.177 - 1TET C10 12 3.893 2.409 -0.183 - 1TET C11 13 4.134 2.448 0.011 - 1TET C12 14 4.186 2.485 0.134 - 1TET C13 15 4.063 2.843 0.157 - 1TET C14 16 4.169 2.923 0.160 - 1TET C15 17 4.153 3.062 0.167 - 1TET C16 18 4.030 3.121 0.190 - 1TET C17 19 3.916 3.039 0.184 - 1TET C18 20 3.939 2.900 0.170 - 1TET C19 21 3.781 3.095 0.190 - 1TET N1 22 3.772 3.197 0.084 - 1TET C20 23 3.752 3.166 0.323 - 1TET C21 24 4.340 2.603 0.361 - 1TET C22 25 4.375 2.618 0.497 - 1TET H1 26 4.090 2.753 0.618 - 1TET H2 27 4.015 2.723 0.391 - 1TET H3 28 3.973 2.745 -0.060 - 1TET H4 29 3.834 2.423 -0.274 - 1TET H5 30 3.832 2.416 -0.092 - 1TET H6 31 3.950 2.316 -0.177 - 1TET H7 32 4.143 2.348 -0.028 - 1TET H8 33 4.250 2.419 0.192 - 1TET H9 34 4.267 2.879 0.153 - 1TET H10 35 4.242 3.122 0.151 - 1TET H11 36 4.013 3.227 0.208 - 1TET H12 37 3.854 2.834 0.167 - 1TET H13 38 3.709 3.016 0.169 - 1TET H14 39 3.792 3.292 0.112 - 1TET H15 40 3.651 3.205 0.322 - 1TET H16 41 3.821 3.250 0.335 - 1TET H17 42 3.770 3.100 0.409 - 1TET H18 43 4.406 2.565 0.285 - 1TET H19 44 4.480 2.600 0.519 - 2TET C23 45 3.722 3.173 -0.039 - 2TET O3 46 3.689 3.057 -0.073 - 2TET C24 47 3.706 3.290 -0.133 - 2TET C25 48 3.616 3.292 -0.241 - 2TET C26 49 3.610 3.402 -0.328 - 2TET C27 50 3.697 3.510 -0.314 - 2TET C28 51 3.693 3.617 -0.413 - 2TET C29 52 3.809 3.687 -0.462 - 2TET C30 53 3.780 3.801 -0.547 - 2TET C31 54 3.649 3.852 -0.580 - 2TET O4 55 3.621 3.951 -0.677 - 2TET C32 56 3.731 4.025 -0.735 - 2TET C33 57 3.546 3.786 -0.527 - 2TET C34 58 3.567 3.672 -0.436 - 2TET C35 59 3.950 3.638 -0.457 - 2TET C36 60 3.981 3.502 -0.470 - 2TET C37 61 4.106 3.456 -0.448 - 2TET C38 62 4.208 3.541 -0.425 - 2TET C39 63 4.187 3.683 -0.419 - 2TET C40 64 4.059 3.729 -0.431 - 2TET C41 65 4.303 3.774 -0.409 - 2TET N2 66 4.278 3.870 -0.304 - 2TET C42 67 4.340 3.840 -0.542 - 2TET C43 68 3.788 3.505 -0.205 - 2TET C44 69 3.792 3.395 -0.118 - 2TET H20 70 3.552 3.207 -0.260 - 2TET H21 71 3.541 3.398 -0.412 - 2TET H22 72 3.863 3.862 -0.581 - 2TET H23 73 3.784 3.962 -0.808 - 2TET H24 74 3.797 4.067 -0.660 - 2TET H25 75 3.691 4.110 -0.791 - 2TET H26 76 3.443 3.810 -0.553 - 2TET H27 77 3.475 3.639 -0.389 - 2TET H28 78 3.908 3.423 -0.486 - 2TET H29 79 4.133 3.351 -0.443 - 2TET H30 80 4.307 3.497 -0.422 - 2TET H31 81 4.041 3.835 -0.425 - 2TET H32 82 4.392 3.717 -0.380 - 2TET H33 83 4.182 3.899 -0.284 - 2TET H34 84 4.345 3.765 -0.621 - 2TET H35 85 4.435 3.892 -0.527 - 2TET H36 86 4.264 3.909 -0.582 - 2TET H37 87 3.866 3.581 -0.204 - 2TET H38 88 3.867 3.383 -0.040 - 3TET C45 89 4.375 3.920 -0.221 - 3TET O5 90 4.491 3.903 -0.251 - 3TET C46 91 4.332 3.975 -0.099 - 3TET C47 92 4.420 4.035 -0.003 - 3TET C48 93 4.375 4.073 0.125 - 3TET C49 94 4.245 4.046 0.168 - 3TET C50 95 4.194 4.091 0.301 - 3TET C51 96 4.124 4.003 0.384 - 3TET C52 97 4.072 4.051 0.508 - 3TET C53 98 4.092 4.182 0.553 - 3TET O6 99 4.044 4.216 0.676 - 3TET C54 100 4.067 4.346 0.729 - 3TET C55 101 4.165 4.270 0.467 - 3TET C56 102 4.207 4.223 0.341 - 3TET C57 103 4.109 3.852 0.367 - 3TET C58 104 4.217 3.776 0.340 - 3TET C59 105 4.209 3.635 0.332 - 3TET C60 106 4.084 3.572 0.347 - 3TET C61 107 3.975 3.650 0.372 - 3TET C62 108 3.983 3.791 0.376 - 3TET C63 109 3.842 3.583 0.387 - 3TET N3 110 3.734 3.639 0.308 - 3TET C64 111 3.801 3.573 0.538 - 3TET C65 112 4.160 3.986 0.077 - 3TET C66 113 4.205 3.945 -0.048 - 3TET H39 114 4.525 4.033 -0.027 - 3TET H40 115 4.442 4.110 0.201 - 3TET H41 116 4.013 3.986 0.572 - 3TET H42 117 4.013 4.421 0.670 - 3TET H43 118 4.173 4.372 0.718 - 3TET H44 119 4.033 4.356 0.832 - 3TET H45 120 4.191 4.373 0.491 - 3TET H46 121 4.262 4.295 0.281 - 3TET H47 122 4.311 3.825 0.319 - 3TET H48 123 4.303 3.583 0.316 - 3TET H49 124 4.077 3.464 0.347 - 3TET H50 125 3.888 3.842 0.395 - 3TET H51 126 3.850 3.481 0.348 - 3TET H52 127 3.693 3.720 0.357 - 3TET H53 128 3.799 3.673 0.583 - 3TET H54 129 3.864 3.505 0.594 - 3TET H55 130 3.699 3.535 0.545 - 3TET H56 131 4.060 3.954 0.107 - 3TET H57 132 4.127 3.901 -0.110 - 4TET C67 133 3.677 3.578 0.196 - 4TET O7 134 3.723 3.471 0.161 - 4TET C68 135 3.574 3.657 0.113 - 4TET C69 136 3.538 3.784 0.156 - 4TET C70 137 3.445 3.858 0.085 - 4TET C71 138 3.382 3.815 -0.031 - 4TET C72 139 3.279 3.887 -0.104 - 4TET C73 140 3.299 4.015 -0.157 - 4TET C74 141 3.185 4.082 -0.217 - 4TET C75 142 3.064 4.015 -0.241 - 4TET O8 143 2.950 4.078 -0.288 - 4TET C76 144 2.976 4.170 -0.392 - 4TET C77 145 3.052 3.883 -0.197 - 4TET C78 146 3.152 3.827 -0.126 - 4TET C79 147 3.429 4.088 -0.136 - 4TET C80 148 3.441 4.212 -0.082 - 4TET C81 149 3.559 4.280 -0.071 - 4TET C82 150 3.678 4.232 -0.124 - 4TET C83 151 3.671 4.099 -0.181 - 4TET C84 152 3.548 4.035 -0.191 - 4TET C85 153 3.808 4.034 -0.213 - 4TET N4 154 3.841 4.053 -0.352 - 4TET C86 155 3.818 3.886 -0.181 - 4TET C87 156 3.418 3.687 -0.068 - 4TET C88 157 3.518 3.614 -0.006 - 4TET H58 158 3.591 3.829 0.239 - 4TET H59 159 3.419 3.956 0.122 - 4TET H60 160 3.197 4.188 -0.241 - 4TET H61 161 3.029 4.120 -0.473 - 4TET H62 162 3.037 4.258 -0.364 - 4TET H63 163 2.882 4.208 -0.432 - 4TET H64 164 2.958 3.832 -0.210 - 4TET H65 165 3.127 3.733 -0.077 - 4TET H66 166 3.349 4.260 -0.048 - 4TET H67 167 3.567 4.377 -0.022 - 4TET H68 168 3.768 4.292 -0.121 - 4TET H69 169 3.538 3.933 -0.227 - 4TET H70 170 3.878 4.088 -0.149 - 4TET H71 171 3.764 4.059 -0.419 - 4TET H72 172 3.924 3.858 -0.186 - 4TET H73 173 3.749 3.828 -0.242 - 4TET H74 174 3.800 3.869 -0.074 - 4TET H75 175 3.373 3.639 -0.155 - 4TET H76 176 3.540 3.514 -0.045 - 5CAP C89 177 4.302 2.794 0.939 - 5CAP O9 178 4.249 2.764 0.809 - 5CAP H77 179 4.407 2.823 0.943 - 5CAP H78 180 4.292 2.696 0.988 - 5CAP H79 181 4.243 2.874 0.985 - 6CAP C90 182 3.943 4.338 -0.689 - 6CAP C91 183 4.006 4.299 -0.559 - 6CAP C92 184 4.030 4.422 -0.474 - 6CAP C93 185 4.142 4.238 -0.608 - 6CAP O10 186 3.916 4.201 -0.504 - 6CAP C94 187 3.949 4.132 -0.393 - 6CAP O11 188 4.053 4.132 -0.330 - 6CAP H80 189 3.852 4.398 -0.675 - 6CAP H81 190 3.907 4.256 -0.751 - 6CAP H82 191 4.008 4.404 -0.747 - 6CAP H83 192 3.937 4.476 -0.450 - 6CAP H84 193 4.099 4.489 -0.523 - 6CAP H85 194 4.074 4.388 -0.379 - 6CAP H86 195 4.121 4.164 -0.685 - 6CAP H87 196 4.202 4.321 -0.646 - 6CAP H88 197 4.211 4.198 -0.533 - 4.30828 4.30828 4.30828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 199800.0 - 197 - 1TET C1 1 4.209 2.817 0.803 - 1TET O1 2 4.320 2.807 0.857 - 1TET C2 3 4.200 2.778 0.660 - 1TET C3 4 4.080 2.788 0.590 - 1TET C4 5 4.072 2.748 0.451 - 1TET C5 6 4.184 2.707 0.386 - 1TET C6 7 4.181 2.663 0.248 - 1TET C7 8 4.118 2.746 0.145 - 1TET C8 9 4.109 2.692 0.013 - 1TET C9 10 4.155 2.563 -0.023 - 1TET O2 11 4.114 2.509 -0.145 - 1TET C10 12 4.170 2.384 -0.187 - 1TET C11 13 4.219 2.486 0.075 - 1TET C12 14 4.232 2.537 0.208 - 1TET C13 15 4.062 2.879 0.160 - 1TET C14 16 4.138 2.979 0.224 - 1TET C15 17 4.086 3.107 0.240 - 1TET C16 18 3.956 3.135 0.198 - 1TET C17 19 3.881 3.038 0.134 - 1TET C18 20 3.935 2.913 0.109 - 1TET C19 21 3.742 3.069 0.077 - 1TET N1 22 3.745 3.191 0.006 - 1TET C20 23 3.635 3.085 0.192 - 1TET C21 24 4.308 2.705 0.460 - 1TET C22 25 4.313 2.742 0.590 - 1TET H1 26 3.988 2.813 0.641 - 1TET H2 27 3.978 2.746 0.396 - 1TET H3 28 4.057 2.750 -0.062 - 1TET H4 29 4.119 2.299 -0.141 - 1TET H5 30 4.278 2.382 -0.172 - 1TET H6 31 4.145 2.378 -0.293 - 1TET H7 32 4.248 2.383 0.054 - 1TET H8 33 4.283 2.480 0.286 - 1TET H9 34 4.234 2.948 0.265 - 1TET H10 35 4.142 3.182 0.295 - 1TET H11 36 3.918 3.233 0.222 - 1TET H12 37 3.885 2.835 0.053 - 1TET H13 38 3.714 2.981 0.017 - 1TET H14 39 3.771 3.276 0.056 - 1TET H15 40 3.537 3.093 0.143 - 1TET H16 41 3.656 3.173 0.253 - 1TET H17 42 3.634 2.999 0.260 - 1TET H18 43 4.400 2.676 0.409 - 1TET H19 44 4.409 2.736 0.641 - 2TET C23 45 3.692 3.205 -0.122 - 2TET O3 46 3.635 3.109 -0.168 - 2TET C24 47 3.698 3.323 -0.207 - 2TET C25 48 3.593 3.349 -0.295 - 2TET C26 49 3.591 3.467 -0.376 - 2TET C27 50 3.695 3.564 -0.371 - 2TET C28 51 3.693 3.687 -0.451 - 2TET C29 52 3.806 3.743 -0.519 - 2TET C30 53 3.789 3.867 -0.588 - 2TET C31 54 3.665 3.934 -0.586 - 2TET O4 55 3.657 4.057 -0.644 - 2TET C32 56 3.528 4.103 -0.697 - 2TET C33 57 3.553 3.866 -0.537 - 2TET C34 58 3.568 3.741 -0.476 - 2TET C35 59 3.945 3.686 -0.516 - 2TET C36 60 3.970 3.556 -0.541 - 2TET C37 61 4.099 3.501 -0.549 - 2TET C38 62 4.207 3.581 -0.518 - 2TET C39 63 4.188 3.722 -0.496 - 2TET C40 64 4.058 3.771 -0.499 - 2TET C41 65 4.306 3.816 -0.470 - 2TET N2 66 4.291 3.891 -0.346 - 2TET C42 67 4.313 3.907 -0.586 - 2TET C43 68 3.801 3.535 -0.284 - 2TET C44 69 3.806 3.417 -0.206 - 2TET H20 70 3.511 3.276 -0.305 - 2TET H21 71 3.505 3.472 -0.442 - 2TET H22 72 3.875 3.913 -0.637 - 2TET H23 73 3.487 4.172 -0.624 - 2TET H24 74 3.456 4.023 -0.715 - 2TET H25 75 3.544 4.148 -0.797 - 2TET H26 76 3.451 3.901 -0.542 - 2TET H27 77 3.477 3.692 -0.442 - 2TET H28 78 3.883 3.493 -0.556 - 2TET H29 79 4.108 3.395 -0.569 - 2TET H30 80 4.303 3.533 -0.514 - 2TET H31 81 4.037 3.877 -0.484 - 2TET H32 82 4.400 3.763 -0.458 - 2TET H33 83 4.212 3.955 -0.343 - 2TET H34 84 4.395 3.978 -0.567 - 2TET H35 85 4.226 3.969 -0.606 - 2TET H36 86 4.354 3.855 -0.673 - 2TET H37 87 3.874 3.614 -0.269 - 2TET H38 88 3.890 3.397 -0.141 - 3TET C45 89 4.363 3.867 -0.233 - 3TET O5 90 4.464 3.797 -0.244 - 3TET C46 91 4.317 3.909 -0.096 - 3TET C47 92 4.391 3.873 0.019 - 3TET C48 93 4.352 3.913 0.144 - 3TET C49 94 4.234 3.989 0.162 - 3TET C50 95 4.205 4.033 0.302 - 3TET C51 96 4.181 3.951 0.411 - 3TET C52 97 4.140 4.007 0.531 - 3TET C53 98 4.131 4.146 0.550 - 3TET O6 99 4.092 4.192 0.673 - 3TET C54 100 4.191 4.270 0.743 - 3TET C55 101 4.168 4.226 0.446 - 3TET C56 102 4.199 4.172 0.324 - 3TET C57 103 4.173 3.794 0.400 - 3TET C58 104 4.287 3.709 0.390 - 3TET C59 105 4.268 3.577 0.389 - 3TET C60 106 4.140 3.513 0.393 - 3TET C61 107 4.025 3.595 0.406 - 3TET C62 108 4.049 3.735 0.409 - 3TET C63 109 3.884 3.532 0.418 - 3TET N3 110 3.788 3.595 0.333 - 3TET C64 111 3.836 3.527 0.565 - 3TET C65 112 4.156 4.023 0.050 - 3TET C66 113 4.201 3.988 -0.077 - 3TET H39 114 4.480 3.811 0.010 - 3TET H40 115 4.426 3.892 0.220 - 3TET H41 116 4.111 3.937 0.607 - 3TET H42 117 4.195 4.371 0.704 - 3TET H43 118 4.293 4.236 0.724 - 3TET H44 119 4.177 4.268 0.851 - 3TET H45 120 4.162 4.335 0.455 - 3TET H46 121 4.215 4.240 0.241 - 3TET H47 122 4.387 3.750 0.393 - 3TET H48 123 4.353 3.511 0.376 - 3TET H49 124 4.129 3.406 0.380 - 3TET H50 125 3.960 3.797 0.403 - 3TET H51 126 3.904 3.427 0.394 - 3TET H52 127 3.784 3.696 0.343 - 3TET H53 128 3.911 3.478 0.628 - 3TET H54 129 3.737 3.482 0.579 - 3TET H55 130 3.831 3.630 0.600 - 3TET H56 131 4.068 4.085 0.064 - 3TET H57 132 4.136 4.030 -0.152 - 4TET C67 133 3.745 3.542 0.218 - 4TET O7 134 3.783 3.435 0.182 - 4TET C68 135 3.644 3.611 0.133 - 4TET C69 136 3.601 3.748 0.160 - 4TET C70 137 3.509 3.814 0.081 - 4TET C71 138 3.438 3.744 -0.010 - 4TET C72 139 3.330 3.816 -0.092 - 4TET C73 140 3.333 3.954 -0.123 - 4TET C74 141 3.224 4.016 -0.181 - 4TET C75 142 3.103 3.944 -0.210 - 4TET O8 143 2.997 4.008 -0.254 - 4TET C76 144 2.921 4.082 -0.155 - 4TET C77 145 3.108 3.809 -0.183 - 4TET C78 146 3.214 3.747 -0.121 - 4TET C79 147 3.451 4.047 -0.112 - 4TET C80 148 3.446 4.164 -0.028 - 4TET C81 149 3.556 4.252 -0.012 - 4TET C82 150 3.674 4.213 -0.079 - 4TET C83 151 3.688 4.098 -0.159 - 4TET C84 152 3.573 4.011 -0.170 - 4TET C85 153 3.818 4.068 -0.227 - 4TET N4 154 3.813 4.118 -0.359 - 4TET C86 155 3.856 3.923 -0.211 - 4TET C87 156 3.473 3.612 -0.043 - 4TET C88 157 3.571 3.545 0.034 - 4TET H58 158 3.641 3.795 0.249 - 4TET H59 159 3.481 3.916 0.106 - 4TET H60 160 3.233 4.120 -0.211 - 4TET H61 161 2.837 4.135 -0.203 - 4TET H62 162 2.980 4.164 -0.112 - 4TET H63 163 2.894 4.018 -0.070 - 4TET H64 164 3.017 3.751 -0.189 - 4TET H65 165 3.198 3.644 -0.090 - 4TET H66 166 3.353 4.182 0.027 - 4TET H67 167 3.551 4.339 0.053 - 4TET H68 168 3.763 4.273 -0.060 - 4TET H69 169 3.583 3.918 -0.224 - 4TET H70 170 3.895 4.124 -0.173 - 4TET H71 171 3.725 4.154 -0.397 - 4TET H72 172 3.960 3.902 -0.237 - 4TET H73 173 3.791 3.856 -0.271 - 4TET H74 174 3.840 3.889 -0.108 - 4TET H75 175 3.433 3.555 -0.126 - 4TET H76 176 3.597 3.440 0.018 - 5CAP C89 177 4.093 2.855 1.011 - 5CAP O9 178 4.092 2.844 0.867 - 5CAP H77 179 4.176 2.921 1.037 - 5CAP H78 180 4.103 2.752 1.047 - 5CAP H79 181 4.002 2.894 1.057 - 6CAP C90 182 3.865 4.400 -0.708 - 6CAP C91 183 3.965 4.307 -0.631 - 6CAP C92 184 4.072 4.399 -0.563 - 6CAP C93 185 4.029 4.202 -0.722 - 6CAP O10 186 3.877 4.241 -0.539 - 6CAP C94 187 3.915 4.157 -0.443 - 6CAP O11 188 4.034 4.136 -0.415 - 6CAP H80 189 3.780 4.341 -0.744 - 6CAP H81 190 3.906 4.447 -0.798 - 6CAP H82 191 3.834 4.472 -0.633 - 6CAP H83 192 4.020 4.476 -0.505 - 6CAP H84 193 4.132 4.442 -0.644 - 6CAP H85 194 4.141 4.347 -0.495 - 6CAP H86 195 3.955 4.136 -0.768 - 6CAP H87 196 4.080 4.249 -0.806 - 6CAP H88 197 4.101 4.140 -0.670 - 4.32087 4.32087 4.32087 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200000.0 - 197 - 1TET C1 1 4.394 2.974 0.697 - 1TET O1 2 4.323 3.063 0.747 - 1TET C2 3 4.340 2.888 0.589 - 1TET C3 4 4.205 2.899 0.555 - 1TET C4 5 4.151 2.831 0.446 - 1TET C5 6 4.230 2.746 0.371 - 1TET C6 7 4.174 2.676 0.250 - 1TET C7 8 4.077 2.732 0.157 - 1TET C8 9 4.030 2.646 0.052 - 1TET C9 10 4.069 2.510 0.040 - 1TET O2 11 4.004 2.433 -0.059 - 1TET C10 12 3.938 2.315 -0.002 - 1TET C11 13 4.161 2.457 0.131 - 1TET C12 14 4.215 2.540 0.230 - 1TET C13 15 4.041 2.877 0.159 - 1TET C14 16 4.139 2.977 0.184 - 1TET C15 17 4.100 3.110 0.198 - 1TET C16 18 3.968 3.146 0.180 - 1TET C17 19 3.869 3.052 0.135 - 1TET C18 20 3.910 2.917 0.136 - 1TET C19 21 3.731 3.096 0.106 - 1TET N1 22 3.722 3.187 -0.009 - 1TET C20 23 3.663 3.170 0.223 - 1TET C21 24 4.370 2.736 0.397 - 1TET C22 25 4.423 2.806 0.504 - 1TET H1 26 4.138 2.971 0.600 - 1TET H2 27 4.047 2.839 0.416 - 1TET H3 28 3.960 2.686 -0.020 - 1TET H4 29 3.984 2.274 0.089 - 1TET H5 30 3.933 2.236 -0.077 - 1TET H6 31 3.834 2.336 0.023 - 1TET H7 32 4.193 2.354 0.131 - 1TET H8 33 4.283 2.492 0.300 - 1TET H9 34 4.242 2.945 0.191 - 1TET H10 35 4.175 3.185 0.222 - 1TET H11 36 3.944 3.249 0.202 - 1TET H12 37 3.835 2.842 0.111 - 1TET H13 38 3.671 3.007 0.090 - 1TET H14 39 3.712 3.289 -0.001 - 1TET H15 40 3.725 3.257 0.244 - 1TET H16 41 3.656 3.103 0.310 - 1TET H17 42 3.561 3.201 0.199 - 1TET H18 43 4.429 2.675 0.330 - 1TET H19 44 4.528 2.791 0.524 - 2TET C23 45 3.674 3.138 -0.137 - 2TET O3 46 3.644 3.023 -0.145 - 2TET C24 47 3.670 3.237 -0.242 - 2TET C25 48 3.592 3.203 -0.362 - 2TET C26 49 3.572 3.297 -0.461 - 2TET C27 50 3.628 3.426 -0.453 - 2TET C28 51 3.617 3.519 -0.572 - 2TET C29 52 3.730 3.564 -0.649 - 2TET C30 53 3.704 3.645 -0.763 - 2TET C31 54 3.571 3.684 -0.792 - 2TET O4 55 3.531 3.779 -0.891 - 2TET C32 56 3.624 3.874 -0.937 - 2TET C33 57 3.465 3.638 -0.715 - 2TET C34 58 3.487 3.551 -0.608 - 2TET C35 59 3.872 3.534 -0.616 - 2TET C36 60 3.916 3.404 -0.602 - 2TET C37 61 4.048 3.378 -0.570 - 2TET C38 62 4.135 3.477 -0.553 - 2TET C39 63 4.097 3.611 -0.570 - 2TET C40 64 3.961 3.640 -0.589 - 2TET C41 65 4.210 3.715 -0.576 - 2TET N2 66 4.203 3.785 -0.449 - 2TET C42 67 4.200 3.813 -0.688 - 2TET C43 68 3.712 3.460 -0.340 - 2TET C44 69 3.728 3.370 -0.236 - 2TET H20 70 3.553 3.102 -0.372 - 2TET H21 71 3.515 3.266 -0.547 - 2TET H22 72 3.788 3.690 -0.817 - 2TET H23 73 3.678 3.916 -0.853 - 2TET H24 74 3.573 3.956 -0.988 - 2TET H25 75 3.693 3.834 -1.013 - 2TET H26 76 3.361 3.663 -0.734 - 2TET H27 77 3.407 3.505 -0.551 - 2TET H28 78 3.847 3.321 -0.611 - 2TET H29 79 4.076 3.273 -0.565 - 2TET H30 80 4.240 3.461 -0.530 - 2TET H31 81 3.920 3.740 -0.595 - 2TET H32 82 4.303 3.659 -0.590 - 2TET H33 83 4.110 3.806 -0.414 - 2TET H34 84 4.298 3.859 -0.700 - 2TET H35 85 4.120 3.886 -0.672 - 2TET H36 86 4.177 3.762 -0.781 - 2TET H37 87 3.758 3.557 -0.320 - 2TET H38 88 3.788 3.399 -0.151 - 3TET C45 89 4.314 3.831 -0.375 - 3TET O5 90 4.428 3.804 -0.420 - 3TET C46 91 4.297 3.903 -0.247 - 3TET C47 92 4.178 3.894 -0.171 - 3TET C48 93 4.171 3.956 -0.042 - 3TET C49 94 4.281 4.026 0.007 - 3TET C50 95 4.278 4.075 0.148 - 3TET C51 96 4.236 3.990 0.258 - 3TET C52 97 4.216 4.046 0.391 - 3TET C53 98 4.235 4.178 0.416 - 3TET O6 99 4.195 4.222 0.537 - 3TET C54 100 4.256 4.338 0.599 - 3TET C55 101 4.282 4.259 0.309 - 3TET C56 102 4.308 4.204 0.179 - 3TET C57 103 4.213 3.844 0.239 - 3TET C58 104 4.312 3.767 0.180 - 3TET C59 105 4.290 3.635 0.150 - 3TET C60 106 4.169 3.573 0.181 - 3TET C61 107 4.071 3.647 0.240 - 3TET C62 108 4.094 3.781 0.271 - 3TET C63 109 3.927 3.594 0.259 - 3TET N3 110 3.845 3.667 0.165 - 3TET C64 111 3.881 3.616 0.406 - 3TET C65 112 4.395 4.042 -0.071 - 3TET C66 113 4.395 3.987 -0.203 - 3TET H39 114 4.088 3.841 -0.199 - 3TET H40 115 4.081 3.938 0.015 - 3TET H41 116 4.193 3.985 0.479 - 3TET H42 117 4.365 4.323 0.602 - 3TET H43 118 4.212 4.347 0.698 - 3TET H44 119 4.230 4.429 0.544 - 3TET H45 120 4.310 4.363 0.325 - 3TET H46 121 4.353 4.265 0.101 - 3TET H47 122 4.408 3.808 0.150 - 3TET H48 123 4.372 3.573 0.114 - 3TET H49 124 4.159 3.465 0.172 - 3TET H50 125 4.008 3.832 0.314 - 3TET H51 126 3.933 3.486 0.237 - 3TET H52 127 3.836 3.767 0.182 - 3TET H53 128 3.960 3.583 0.474 - 3TET H54 129 3.804 3.541 0.424 - 3TET H55 130 3.852 3.720 0.426 - 3TET H56 131 4.478 4.106 -0.041 - 3TET H57 132 4.486 3.994 -0.263 - 4TET C67 133 3.761 3.609 0.073 - 4TET O7 134 3.725 3.491 0.096 - 4TET C68 135 3.698 3.702 -0.029 - 4TET C69 136 3.580 3.658 -0.095 - 4TET C70 137 3.525 3.740 -0.185 - 4TET C71 138 3.582 3.861 -0.220 - 4TET C72 139 3.518 3.941 -0.325 - 4TET C73 140 3.472 4.074 -0.313 - 4TET C74 141 3.425 4.137 -0.428 - 4TET C75 142 3.409 4.075 -0.551 - 4TET O8 143 3.371 4.137 -0.671 - 4TET C76 144 3.308 4.273 -0.663 - 4TET C77 145 3.446 3.940 -0.556 - 4TET C78 146 3.496 3.875 -0.445 - 4TET C79 147 3.479 4.147 -0.187 - 4TET C80 148 3.508 4.277 -0.185 - 4TET C81 149 3.514 4.348 -0.065 - 4TET C82 150 3.492 4.282 0.051 - 4TET C83 151 3.454 4.146 0.056 - 4TET C84 152 3.445 4.083 -0.068 - 4TET C85 153 3.434 4.085 0.191 - 4TET N4 154 3.543 3.992 0.211 - 4TET C86 155 3.294 4.017 0.211 - 4TET C87 156 3.702 3.903 -0.166 - 4TET C88 157 3.753 3.826 -0.066 - 4TET H58 158 3.534 3.565 -0.064 - 4TET H59 159 3.431 3.702 -0.226 - 4TET H60 160 3.402 4.243 -0.424 - 4TET H61 161 3.226 4.280 -0.591 - 4TET H62 162 3.262 4.295 -0.760 - 4TET H63 163 3.385 4.349 -0.647 - 4TET H64 164 3.436 3.885 -0.650 - 4TET H65 165 3.538 3.776 -0.457 - 4TET H66 166 3.532 4.330 -0.277 - 4TET H67 167 3.539 4.453 -0.063 - 4TET H68 168 3.501 4.336 0.144 - 4TET H69 169 3.403 3.982 -0.065 - 4TET H70 170 3.441 4.165 0.266 - 4TET H71 171 3.543 3.906 0.157 - 4TET H72 172 3.294 3.963 0.307 - 4TET H73 173 3.281 3.947 0.128 - 4TET H74 174 3.214 4.091 0.218 - 4TET H75 175 3.758 3.992 -0.192 - 4TET H76 176 3.838 3.867 -0.012 - 5CAP C89 177 4.578 3.032 0.838 - 5CAP O9 178 4.526 2.960 0.725 - 5CAP H77 179 4.552 2.977 0.930 - 5CAP H78 180 4.529 3.130 0.840 - 5CAP H79 181 4.687 3.040 0.833 - 6CAP C90 182 3.794 4.353 0.386 - 6CAP C91 183 3.820 4.205 0.342 - 6CAP C92 184 3.874 4.133 0.464 - 6CAP C93 185 3.914 4.205 0.228 - 6CAP O10 186 3.686 4.157 0.308 - 6CAP C94 187 3.669 4.031 0.256 - 6CAP O11 188 3.754 3.942 0.255 - 6CAP H80 189 3.887 4.411 0.389 - 6CAP H81 190 3.743 4.347 0.484 - 6CAP H82 191 3.728 4.403 0.315 - 6CAP H83 192 3.918 4.039 0.431 - 6CAP H84 193 3.792 4.117 0.534 - 6CAP H85 194 3.945 4.195 0.520 - 6CAP H86 195 3.960 4.106 0.217 - 6CAP H87 196 3.868 4.247 0.140 - 6CAP H88 197 3.996 4.272 0.255 - 4.31951 4.31951 4.31951 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200200.0 - 197 - 1TET C1 1 4.421 3.014 0.678 - 1TET O1 2 4.528 3.064 0.645 - 1TET C2 3 4.357 2.919 0.581 - 1TET C3 4 4.428 2.846 0.483 - 1TET C4 5 4.369 2.769 0.388 - 1TET C5 6 4.230 2.766 0.372 - 1TET C6 7 4.167 2.686 0.264 - 1TET C7 8 4.076 2.745 0.172 - 1TET C8 9 4.018 2.668 0.067 - 1TET C9 10 4.037 2.533 0.060 - 1TET O2 11 3.962 2.466 -0.036 - 1TET C10 12 3.969 2.324 -0.042 - 1TET C11 13 4.119 2.472 0.156 - 1TET C12 14 4.186 2.545 0.257 - 1TET C13 15 4.061 2.890 0.162 - 1TET C14 16 4.170 2.974 0.153 - 1TET C15 17 4.153 3.114 0.147 - 1TET C16 18 4.020 3.170 0.123 - 1TET C17 19 3.906 3.087 0.130 - 1TET C18 20 3.929 2.951 0.155 - 1TET C19 21 3.767 3.139 0.137 - 1TET N1 22 3.738 3.229 0.026 - 1TET C20 23 3.759 3.213 0.267 - 1TET C21 24 4.151 2.826 0.475 - 1TET C22 25 4.217 2.901 0.573 - 1TET H1 26 4.537 2.851 0.488 - 1TET H2 27 4.422 2.710 0.314 - 1TET H3 28 3.944 2.709 -0.001 - 1TET H4 29 3.902 2.286 -0.120 - 1TET H5 30 3.947 2.282 0.057 - 1TET H6 31 4.071 2.296 -0.071 - 1TET H7 32 4.125 2.364 0.154 - 1TET H8 33 4.247 2.486 0.325 - 1TET H9 34 4.269 2.934 0.169 - 1TET H10 35 4.240 3.179 0.140 - 1TET H11 36 4.022 3.277 0.111 - 1TET H12 37 3.840 2.889 0.170 - 1TET H13 38 3.697 3.056 0.142 - 1TET H14 39 3.754 3.328 0.044 - 1TET H15 40 3.655 3.240 0.281 - 1TET H16 41 3.824 3.300 0.279 - 1TET H17 42 3.782 3.139 0.345 - 1TET H18 43 4.043 2.809 0.474 - 1TET H19 44 4.164 2.954 0.653 - 2TET C23 45 3.669 3.201 -0.093 - 2TET O3 46 3.609 3.091 -0.100 - 2TET C24 47 3.656 3.291 -0.210 - 2TET C25 48 3.559 3.267 -0.316 - 2TET C26 49 3.539 3.344 -0.422 - 2TET C27 50 3.625 3.452 -0.441 - 2TET C28 51 3.607 3.538 -0.559 - 2TET C29 52 3.704 3.571 -0.653 - 2TET C30 53 3.665 3.650 -0.768 - 2TET C31 54 3.542 3.691 -0.793 - 2TET O4 55 3.521 3.763 -0.909 - 2TET C32 56 3.383 3.780 -0.953 - 2TET C33 57 3.439 3.659 -0.699 - 2TET C34 58 3.474 3.583 -0.585 - 2TET C35 59 3.849 3.542 -0.632 - 2TET C36 60 3.891 3.413 -0.584 - 2TET C37 61 4.031 3.384 -0.571 - 2TET C38 62 4.123 3.482 -0.587 - 2TET C39 63 4.090 3.611 -0.637 - 2TET C40 64 3.951 3.638 -0.660 - 2TET C41 65 4.186 3.727 -0.651 - 2TET N2 66 4.185 3.796 -0.524 - 2TET C42 67 4.158 3.831 -0.764 - 2TET C43 68 3.718 3.487 -0.344 - 2TET C44 69 3.736 3.409 -0.229 - 2TET H20 70 3.489 3.183 -0.307 - 2TET H21 71 3.465 3.322 -0.498 - 2TET H22 72 3.746 3.670 -0.837 - 2TET H23 73 3.318 3.691 -0.941 - 2TET H24 74 3.377 3.806 -1.058 - 2TET H25 75 3.339 3.868 -0.906 - 2TET H26 76 3.337 3.693 -0.716 - 2TET H27 77 3.389 3.561 -0.522 - 2TET H28 78 3.819 3.334 -0.570 - 2TET H29 79 4.069 3.287 -0.542 - 2TET H30 80 4.230 3.464 -0.576 - 2TET H31 81 3.924 3.742 -0.679 - 2TET H32 82 4.283 3.681 -0.669 - 2TET H33 83 4.113 3.774 -0.455 - 2TET H34 84 4.247 3.891 -0.787 - 2TET H35 85 4.071 3.895 -0.751 - 2TET H36 86 4.137 3.774 -0.855 - 2TET H37 87 3.789 3.569 -0.363 - 2TET H38 88 3.818 3.425 -0.159 - 3TET C45 89 4.299 3.861 -0.471 - 3TET O5 90 4.396 3.859 -0.544 - 3TET C46 91 4.303 3.907 -0.337 - 3TET C47 92 4.414 3.970 -0.285 - 3TET C48 93 4.414 4.028 -0.152 - 3TET C49 94 4.306 4.012 -0.068 - 3TET C50 95 4.299 4.066 0.074 - 3TET C51 96 4.245 3.987 0.182 - 3TET C52 97 4.228 4.042 0.310 - 3TET C53 98 4.259 4.176 0.326 - 3TET O6 99 4.233 4.247 0.443 - 3TET C54 100 4.310 4.199 0.553 - 3TET C55 101 4.314 4.258 0.223 - 3TET C56 102 4.336 4.200 0.099 - 3TET C57 103 4.210 3.845 0.173 - 3TET C58 104 4.286 3.752 0.101 - 3TET C59 105 4.261 3.612 0.116 - 3TET C60 106 4.150 3.566 0.189 - 3TET C61 107 4.059 3.664 0.243 - 3TET C62 108 4.091 3.803 0.234 - 3TET C63 109 3.925 3.618 0.299 - 3TET N3 110 3.821 3.674 0.216 - 3TET C64 111 3.908 3.659 0.441 - 3TET C65 112 4.187 3.951 -0.120 - 3TET C66 113 4.184 3.902 -0.251 - 3TET H39 114 4.503 3.988 -0.343 - 3TET H40 115 4.502 4.074 -0.110 - 3TET H41 116 4.175 3.998 0.394 - 3TET H42 117 4.363 4.106 0.538 - 3TET H43 118 4.245 4.175 0.636 - 3TET H44 119 4.390 4.267 0.584 - 3TET H45 120 4.331 4.363 0.243 - 3TET H46 121 4.376 4.252 0.013 - 3TET H47 122 4.378 3.788 0.055 - 3TET H48 123 4.334 3.544 0.074 - 3TET H49 124 4.127 3.460 0.186 - 3TET H50 125 4.016 3.869 0.279 - 3TET H51 126 3.921 3.509 0.291 - 3TET H52 127 3.801 3.773 0.236 - 3TET H53 128 3.809 3.629 0.478 - 3TET H54 129 3.915 3.767 0.450 - 3TET H55 130 3.985 3.616 0.505 - 3TET H56 131 4.095 3.950 -0.061 - 3TET H57 132 4.089 3.857 -0.277 - 4TET C67 133 3.778 3.631 0.093 - 4TET O7 134 3.776 3.509 0.079 - 4TET C68 135 3.728 3.727 -0.013 - 4TET C69 136 3.626 3.696 -0.105 - 4TET C70 137 3.589 3.776 -0.211 - 4TET C71 138 3.646 3.900 -0.225 - 4TET C72 139 3.601 3.980 -0.334 - 4TET C73 140 3.559 4.112 -0.320 - 4TET C74 141 3.532 4.186 -0.436 - 4TET C75 142 3.542 4.132 -0.567 - 4TET O8 143 3.495 4.212 -0.669 - 4TET C76 144 3.503 4.163 -0.800 - 4TET C77 145 3.581 3.996 -0.576 - 4TET C78 146 3.616 3.924 -0.463 - 4TET C79 147 3.537 4.181 -0.193 - 4TET C80 148 3.586 4.311 -0.181 - 4TET C81 149 3.574 4.379 -0.060 - 4TET C82 150 3.520 4.319 0.053 - 4TET C83 151 3.484 4.187 0.048 - 4TET C84 152 3.485 4.122 -0.076 - 4TET C85 153 3.448 4.112 0.176 - 4TET N4 154 3.550 4.011 0.203 - 4TET C86 155 3.320 4.040 0.165 - 4TET C87 156 3.740 3.941 -0.128 - 4TET C88 157 3.780 3.857 -0.019 - 4TET H58 158 3.575 3.601 -0.105 - 4TET H59 159 3.511 3.738 -0.276 - 4TET H60 160 3.493 4.288 -0.432 - 4TET H61 161 3.495 4.245 -0.871 - 4TET H62 162 3.417 4.101 -0.826 - 4TET H63 163 3.595 4.108 -0.820 - 4TET H64 164 3.579 3.938 -0.667 - 4TET H65 165 3.645 3.820 -0.476 - 4TET H66 166 3.630 4.369 -0.261 - 4TET H67 167 3.618 4.478 -0.050 - 4TET H68 168 3.540 4.377 0.143 - 4TET H69 169 3.453 4.018 -0.084 - 4TET H70 170 3.444 4.193 0.248 - 4TET H71 171 3.590 3.969 0.119 - 4TET H72 172 3.318 3.963 0.087 - 4TET H73 173 3.238 4.110 0.147 - 4TET H74 174 3.304 3.989 0.260 - 4TET H75 175 3.785 4.039 -0.129 - 4TET H76 176 3.847 3.893 0.059 - 5CAP C89 177 4.424 3.102 0.899 - 5CAP O9 178 4.359 3.032 0.799 - 5CAP H77 179 4.354 3.138 0.976 - 5CAP H78 180 4.467 3.190 0.849 - 5CAP H79 181 4.498 3.041 0.950 - 6CAP C90 182 3.639 4.183 0.633 - 6CAP C91 183 3.693 4.071 0.542 - 6CAP C92 184 3.671 3.934 0.604 - 6CAP C93 185 3.838 4.108 0.512 - 6CAP O10 186 3.606 4.078 0.425 - 6CAP C94 187 3.633 4.003 0.310 - 6CAP O11 188 3.734 3.934 0.288 - 6CAP H80 189 3.556 4.154 0.697 - 6CAP H81 190 3.607 4.267 0.571 - 6CAP H82 191 3.720 4.218 0.698 - 6CAP H83 192 3.740 3.862 0.559 - 6CAP H84 193 3.565 3.904 0.608 - 6CAP H85 194 3.704 3.942 0.708 - 6CAP H86 195 3.852 4.195 0.447 - 6CAP H87 196 3.890 4.134 0.605 - 6CAP H88 197 3.893 4.023 0.469 - 4.32440 4.32440 4.32440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200800.0 - 197 - 1TET C1 1 4.316 2.783 0.721 - 1TET O1 2 4.273 2.880 0.782 - 1TET C2 3 4.248 2.749 0.601 - 1TET C3 4 4.309 2.660 0.503 - 1TET C4 5 4.247 2.623 0.383 - 1TET C5 6 4.119 2.674 0.355 - 1TET C6 7 4.051 2.633 0.222 - 1TET C7 8 3.979 2.727 0.147 - 1TET C8 9 3.887 2.675 0.050 - 1TET C9 10 3.869 2.543 0.032 - 1TET O2 11 3.773 2.505 -0.055 - 1TET C10 12 3.764 2.376 -0.118 - 1TET C11 13 3.957 2.452 0.093 - 1TET C12 14 4.043 2.495 0.193 - 1TET C13 15 3.997 2.866 0.160 - 1TET C14 16 4.126 2.918 0.178 - 1TET C15 17 4.150 3.056 0.178 - 1TET C16 18 4.047 3.146 0.175 - 1TET C17 19 3.914 3.098 0.168 - 1TET C18 20 3.894 2.961 0.165 - 1TET C19 21 3.801 3.193 0.159 - 1TET N1 22 3.789 3.255 0.032 - 1TET C20 23 3.817 3.307 0.264 - 1TET C21 24 4.061 2.772 0.439 - 1TET C22 25 4.122 2.804 0.564 - 1TET H1 26 4.408 2.620 0.521 - 1TET H2 27 4.291 2.559 0.307 - 1TET H3 28 3.827 2.746 -0.005 - 1TET H4 29 3.710 2.396 -0.211 - 1TET H5 30 3.704 2.304 -0.061 - 1TET H6 31 3.866 2.340 -0.136 - 1TET H7 32 3.934 2.347 0.081 - 1TET H8 33 4.094 2.415 0.246 - 1TET H9 34 4.215 2.856 0.179 - 1TET H10 35 4.252 3.092 0.181 - 1TET H11 36 4.068 3.251 0.169 - 1TET H12 37 3.791 2.926 0.163 - 1TET H13 38 3.706 3.145 0.183 - 1TET H14 39 3.843 3.340 0.021 - 1TET H15 40 3.890 3.383 0.234 - 1TET H16 41 3.839 3.273 0.366 - 1TET H17 42 3.719 3.356 0.274 - 1TET H18 43 3.961 2.813 0.430 - 1TET H19 44 4.074 2.877 0.629 - 2TET C23 45 3.713 3.209 -0.073 - 2TET O3 46 3.644 3.106 -0.051 - 2TET C24 47 3.708 3.278 -0.199 - 2TET C25 48 3.787 3.389 -0.225 - 2TET C26 49 3.789 3.455 -0.347 - 2TET C27 50 3.699 3.410 -0.446 - 2TET C28 51 3.677 3.487 -0.572 - 2TET C29 52 3.778 3.534 -0.665 - 2TET C30 53 3.738 3.607 -0.777 - 2TET C31 54 3.608 3.638 -0.808 - 2TET O4 55 3.587 3.720 -0.920 - 2TET C32 56 3.448 3.752 -0.963 - 2TET C33 57 3.508 3.587 -0.724 - 2TET C34 58 3.544 3.517 -0.608 - 2TET C35 59 3.921 3.508 -0.647 - 2TET C36 60 3.973 3.382 -0.607 - 2TET C37 61 4.114 3.374 -0.585 - 2TET C38 62 4.196 3.487 -0.598 - 2TET C39 63 4.148 3.611 -0.625 - 2TET C40 64 4.008 3.619 -0.651 - 2TET C41 65 4.240 3.728 -0.638 - 2TET N2 66 4.227 3.799 -0.511 - 2TET C42 67 4.213 3.823 -0.757 - 2TET C43 68 3.615 3.304 -0.427 - 2TET C44 69 3.624 3.236 -0.302 - 2TET H20 70 3.854 3.425 -0.149 - 2TET H21 71 3.839 3.550 -0.366 - 2TET H22 72 3.822 3.638 -0.840 - 2TET H23 73 3.412 3.668 -1.022 - 2TET H24 74 3.450 3.843 -1.023 - 2TET H25 75 3.383 3.775 -0.877 - 2TET H26 76 3.404 3.600 -0.749 - 2TET H27 77 3.460 3.492 -0.544 - 2TET H28 78 3.906 3.296 -0.603 - 2TET H29 79 4.154 3.278 -0.551 - 2TET H30 80 4.300 3.474 -0.573 - 2TET H31 81 3.968 3.718 -0.668 - 2TET H32 82 4.344 3.693 -0.650 - 2TET H33 83 4.134 3.821 -0.475 - 2TET H34 84 4.139 3.899 -0.730 - 2TET H35 85 4.186 3.764 -0.844 - 2TET H36 86 4.305 3.877 -0.781 - 2TET H37 87 3.544 3.279 -0.505 - 2TET H38 88 3.556 3.153 -0.283 - 3TET C45 89 4.333 3.880 -0.465 - 3TET O5 90 4.437 3.899 -0.537 - 3TET C46 91 4.327 3.948 -0.329 - 3TET C47 92 4.431 4.031 -0.276 - 3TET C48 93 4.419 4.086 -0.148 - 3TET C49 94 4.305 4.061 -0.074 - 3TET C50 95 4.284 4.137 0.052 - 3TET C51 96 4.253 4.071 0.171 - 3TET C52 97 4.232 4.145 0.287 - 3TET C53 98 4.230 4.285 0.286 - 3TET O6 99 4.193 4.345 0.403 - 3TET C54 100 4.171 4.491 0.407 - 3TET C55 101 4.268 4.352 0.168 - 3TET C56 102 4.298 4.276 0.053 - 3TET C57 103 4.253 3.924 0.183 - 3TET C58 104 4.369 3.856 0.159 - 3TET C59 105 4.370 3.712 0.181 - 3TET C60 106 4.252 3.645 0.221 - 3TET C61 107 4.134 3.722 0.250 - 3TET C62 108 4.137 3.858 0.220 - 3TET C63 109 4.010 3.661 0.310 - 3TET N3 110 3.893 3.709 0.234 - 3TET C64 111 4.001 3.702 0.451 - 3TET C65 112 4.201 3.977 -0.126 - 3TET C66 113 4.213 3.925 -0.252 - 3TET H39 114 4.519 4.053 -0.337 - 3TET H40 115 4.493 4.151 -0.103 - 3TET H41 116 4.220 4.097 0.384 - 3TET H42 117 4.258 4.547 0.371 - 3TET H43 118 4.155 4.517 0.512 - 3TET H44 119 4.080 4.509 0.350 - 3TET H45 120 4.278 4.459 0.153 - 3TET H46 121 4.339 4.330 -0.032 - 3TET H47 122 4.461 3.906 0.133 - 3TET H48 123 4.456 3.649 0.158 - 3TET H49 124 4.256 3.539 0.241 - 3TET H50 125 4.051 3.921 0.244 - 3TET H51 126 4.024 3.554 0.302 - 3TET H52 127 3.850 3.797 0.261 - 3TET H53 128 3.902 3.681 0.491 - 3TET H54 129 4.022 3.808 0.469 - 3TET H55 130 4.063 3.637 0.514 - 3TET H56 131 4.116 3.958 -0.061 - 3TET H57 132 4.131 3.857 -0.277 - 4TET C67 133 3.856 3.660 0.110 - 4TET O7 134 3.902 3.558 0.061 - 4TET C68 135 3.770 3.741 0.019 - 4TET C69 136 3.678 3.677 -0.062 - 4TET C70 137 3.613 3.746 -0.165 - 4TET C71 138 3.642 3.880 -0.193 - 4TET C72 139 3.567 3.952 -0.300 - 4TET C73 140 3.502 4.081 -0.281 - 4TET C74 141 3.423 4.137 -0.383 - 4TET C75 142 3.419 4.074 -0.507 - 4TET O8 143 3.334 4.125 -0.600 - 4TET C76 144 3.400 4.127 -0.730 - 4TET C77 145 3.478 3.948 -0.529 - 4TET C78 146 3.555 3.895 -0.427 - 4TET C79 147 3.484 4.152 -0.149 - 4TET C80 148 3.491 4.293 -0.144 - 4TET C81 149 3.469 4.356 -0.018 - 4TET C82 150 3.452 4.286 0.102 - 4TET C83 151 3.437 4.146 0.095 - 4TET C84 152 3.453 4.083 -0.031 - 4TET C85 153 3.429 4.066 0.224 - 4TET N4 154 3.552 3.985 0.231 - 4TET C86 155 3.301 3.979 0.235 - 4TET C87 156 3.729 3.946 -0.099 - 4TET C88 157 3.790 3.877 0.005 - 4TET H58 158 3.664 3.570 -0.051 - 4TET H59 159 3.540 3.696 -0.228 - 4TET H60 160 3.360 4.223 -0.363 - 4TET H61 161 3.412 4.030 -0.778 - 4TET H62 162 3.497 4.177 -0.722 - 4TET H63 163 3.336 4.181 -0.800 - 4TET H64 164 3.481 3.894 -0.623 - 4TET H65 165 3.603 3.799 -0.442 - 4TET H66 166 3.516 4.350 -0.233 - 4TET H67 167 3.478 4.465 -0.013 - 4TET H68 168 3.458 4.337 0.197 - 4TET H69 169 3.443 3.975 -0.031 - 4TET H70 170 3.423 4.135 0.311 - 4TET H71 171 3.563 3.893 0.191 - 4TET H72 172 3.303 3.921 0.328 - 4TET H73 173 3.290 3.904 0.156 - 4TET H74 174 3.212 4.041 0.227 - 4TET H75 175 3.755 4.052 -0.105 - 4TET H76 176 3.855 3.929 0.073 - 5CAP C89 177 4.516 2.778 0.858 - 5CAP O9 178 4.435 2.715 0.754 - 5CAP H77 179 4.558 2.865 0.806 - 5CAP H78 180 4.588 2.703 0.893 - 5CAP H79 181 4.462 2.817 0.945 - 6CAP C90 182 3.790 4.037 0.579 - 6CAP C91 183 3.759 4.152 0.484 - 6CAP C92 184 3.888 4.216 0.432 - 6CAP C93 185 3.700 4.268 0.569 - 6CAP O10 186 3.662 4.135 0.382 - 6CAP C94 187 3.661 4.022 0.302 - 6CAP O11 188 3.743 3.933 0.297 - 6CAP H80 189 3.701 3.980 0.612 - 6CAP H81 190 3.849 4.064 0.666 - 6CAP H82 191 3.849 3.960 0.529 - 6CAP H83 192 3.945 4.148 0.368 - 6CAP H84 193 3.955 4.245 0.513 - 6CAP H85 194 3.871 4.299 0.361 - 6CAP H86 195 3.673 4.352 0.505 - 6CAP H87 196 3.609 4.235 0.621 - 6CAP H88 197 3.771 4.300 0.645 - 4.33190 4.33190 4.33190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 201000.0 - 197 - 1TET C1 1 4.248 2.863 0.797 - 1TET O1 2 4.339 2.809 0.861 - 1TET C2 3 4.209 2.807 0.665 - 1TET C3 4 4.273 2.689 0.619 - 1TET C4 5 4.244 2.642 0.494 - 1TET C5 6 4.154 2.706 0.408 - 1TET C6 7 4.130 2.652 0.269 - 1TET C7 8 4.093 2.727 0.155 - 1TET C8 9 4.060 2.657 0.033 - 1TET C9 10 4.061 2.517 0.023 - 1TET O2 11 4.032 2.454 -0.092 - 1TET C10 12 3.896 2.474 -0.140 - 1TET C11 13 4.098 2.447 0.136 - 1TET C12 14 4.133 2.510 0.254 - 1TET C13 15 4.086 2.874 0.150 - 1TET C14 16 4.202 2.956 0.135 - 1TET C15 17 4.184 3.092 0.128 - 1TET C16 18 4.058 3.152 0.126 - 1TET C17 19 3.942 3.068 0.129 - 1TET C18 20 3.960 2.931 0.125 - 1TET C19 21 3.799 3.126 0.130 - 1TET N1 22 3.787 3.212 0.005 - 1TET C20 23 3.777 3.222 0.243 - 1TET C21 24 4.087 2.822 0.455 - 1TET C22 25 4.117 2.871 0.581 - 1TET H1 26 4.344 2.635 0.681 - 1TET H2 27 4.286 2.546 0.463 - 1TET H3 28 4.027 2.712 -0.054 - 1TET H4 29 3.815 2.475 -0.067 - 1TET H5 30 3.871 2.396 -0.212 - 1TET H6 31 3.893 2.570 -0.192 - 1TET H7 32 4.109 2.340 0.119 - 1TET H8 33 4.158 2.438 0.332 - 1TET H9 34 4.304 2.922 0.133 - 1TET H10 35 4.273 3.154 0.123 - 1TET H11 36 4.045 3.259 0.123 - 1TET H12 37 3.867 2.876 0.117 - 1TET H13 38 3.719 3.052 0.132 - 1TET H14 39 3.785 3.313 0.022 - 1TET H15 40 3.861 3.291 0.252 - 1TET H16 41 3.753 3.173 0.337 - 1TET H17 42 3.684 3.278 0.225 - 1TET H18 43 4.008 2.860 0.392 - 1TET H19 44 4.061 2.959 0.608 - 2TET C23 45 3.734 3.165 -0.110 - 2TET O3 46 3.704 3.048 -0.119 - 2TET C24 47 3.704 3.256 -0.223 - 2TET C25 48 3.620 3.205 -0.327 - 2TET C26 49 3.599 3.280 -0.443 - 2TET C27 50 3.655 3.405 -0.462 - 2TET C28 51 3.631 3.485 -0.582 - 2TET C29 52 3.727 3.567 -0.646 - 2TET C30 53 3.682 3.659 -0.745 - 2TET C31 54 3.545 3.671 -0.788 - 2TET O4 55 3.503 3.758 -0.885 - 2TET C32 56 3.403 3.709 -0.976 - 2TET C33 57 3.453 3.587 -0.724 - 2TET C34 58 3.500 3.495 -0.628 - 2TET C35 59 3.877 3.567 -0.624 - 2TET C36 60 3.942 3.442 -0.599 - 2TET C37 61 4.076 3.436 -0.569 - 2TET C38 62 4.151 3.556 -0.571 - 2TET C39 63 4.090 3.681 -0.603 - 2TET C40 64 3.956 3.683 -0.629 - 2TET C41 65 4.178 3.804 -0.596 - 2TET N2 66 4.185 3.866 -0.461 - 2TET C42 67 4.129 3.914 -0.697 - 2TET C43 68 3.729 3.460 -0.359 - 2TET C44 69 3.759 3.391 -0.238 - 2TET H20 70 3.573 3.109 -0.313 - 2TET H21 71 3.551 3.236 -0.530 - 2TET H22 72 3.750 3.729 -0.792 - 2TET H23 73 3.375 3.604 -0.980 - 2TET H24 74 3.428 3.752 -1.074 - 2TET H25 75 3.307 3.759 -0.958 - 2TET H26 76 3.346 3.600 -0.729 - 2TET H27 77 3.421 3.443 -0.576 - 2TET H28 78 3.880 3.353 -0.601 - 2TET H29 79 4.120 3.337 -0.560 - 2TET H30 80 4.256 3.555 -0.548 - 2TET H31 81 3.910 3.778 -0.651 - 2TET H32 82 4.282 3.783 -0.626 - 2TET H33 83 4.106 3.848 -0.398 - 2TET H34 84 4.037 3.960 -0.660 - 2TET H35 85 4.110 3.864 -0.793 - 2TET H36 86 4.209 3.988 -0.707 - 2TET H37 87 3.762 3.562 -0.370 - 2TET H38 88 3.827 3.437 -0.167 - 3TET C45 89 4.288 3.934 -0.409 - 3TET O5 90 4.377 3.967 -0.491 - 3TET C46 91 4.303 3.984 -0.272 - 3TET C47 92 4.410 4.062 -0.224 - 3TET C48 93 4.408 4.109 -0.091 - 3TET C49 94 4.308 4.070 0.000 - 3TET C50 95 4.315 4.110 0.137 - 3TET C51 96 4.286 4.027 0.247 - 3TET C52 97 4.278 4.081 0.380 - 3TET C53 98 4.298 4.218 0.401 - 3TET O6 99 4.292 4.280 0.521 - 3TET C54 100 4.288 4.197 0.639 - 3TET C55 101 4.329 4.297 0.293 - 3TET C56 102 4.332 4.242 0.166 - 3TET C57 103 4.263 3.884 0.231 - 3TET C58 104 4.353 3.811 0.156 - 3TET C59 105 4.328 3.671 0.136 - 3TET C60 106 4.214 3.609 0.183 - 3TET C61 107 4.114 3.684 0.242 - 3TET C62 108 4.147 3.819 0.276 - 3TET C63 109 3.984 3.619 0.282 - 3TET N3 110 3.872 3.675 0.205 - 3TET C64 111 3.956 3.647 0.433 - 3TET C65 112 4.209 3.994 -0.049 - 3TET C66 113 4.200 3.949 -0.184 - 3TET H39 114 4.493 4.093 -0.289 - 3TET H40 115 4.488 4.168 -0.048 - 3TET H41 116 4.254 4.008 0.457 - 3TET H42 117 4.309 4.268 0.720 - 3TET H43 118 4.359 4.115 0.634 - 3TET H44 119 4.189 4.151 0.652 - 3TET H45 120 4.342 4.404 0.305 - 3TET H46 121 4.347 4.307 0.079 - 3TET H47 122 4.446 3.856 0.123 - 3TET H48 123 4.400 3.614 0.078 - 3TET H49 124 4.211 3.502 0.168 - 3TET H50 125 4.074 3.878 0.330 - 3TET H51 126 3.989 3.511 0.262 - 3TET H52 127 3.861 3.775 0.214 - 3TET H53 128 3.857 3.606 0.459 - 3TET H54 129 3.936 3.753 0.449 - 3TET H55 130 4.037 3.612 0.498 - 3TET H56 131 4.134 3.960 0.021 - 3TET H57 132 4.115 3.887 -0.212 - 4TET C67 133 3.819 3.615 0.091 - 4TET O7 134 3.853 3.500 0.071 - 4TET C68 135 3.730 3.691 -0.002 - 4TET C69 136 3.618 3.632 -0.072 - 4TET C70 137 3.546 3.702 -0.177 - 4TET C71 138 3.586 3.834 -0.203 - 4TET C72 139 3.520 3.911 -0.310 - 4TET C73 140 3.474 4.042 -0.292 - 4TET C74 141 3.417 4.115 -0.400 - 4TET C75 142 3.404 4.055 -0.527 - 4TET O8 143 3.351 4.132 -0.627 - 4TET C76 144 3.379 4.094 -0.763 - 4TET C77 145 3.450 3.924 -0.548 - 4TET C78 146 3.508 3.858 -0.440 - 4TET C79 147 3.497 4.120 -0.166 - 4TET C80 148 3.553 4.245 -0.174 - 4TET C81 149 3.570 4.324 -0.060 - 4TET C82 150 3.530 4.281 0.066 - 4TET C83 151 3.474 4.156 0.079 - 4TET C84 152 3.465 4.069 -0.037 - 4TET C85 153 3.448 4.102 0.221 - 4TET N4 154 3.543 3.991 0.254 - 4TET C86 155 3.299 4.055 0.216 - 4TET C87 156 3.685 3.895 -0.125 - 4TET C88 157 3.760 3.825 -0.030 - 4TET H58 158 3.581 3.540 -0.029 - 4TET H59 159 3.469 3.661 -0.241 - 4TET H60 160 3.399 4.221 -0.382 - 4TET H61 161 3.313 4.011 -0.792 - 4TET H62 162 3.482 4.069 -0.790 - 4TET H63 163 3.338 4.173 -0.826 - 4TET H64 164 3.447 3.865 -0.640 - 4TET H65 165 3.542 3.755 -0.451 - 4TET H66 166 3.582 4.280 -0.271 - 4TET H67 167 3.603 4.426 -0.075 - 4TET H68 168 3.544 4.333 0.161 - 4TET H69 169 3.417 3.973 -0.037 - 4TET H70 170 3.460 4.183 0.292 - 4TET H71 171 3.538 3.899 0.213 - 4TET H72 172 3.295 3.947 0.198 - 4TET H73 173 3.235 4.109 0.144 - 4TET H74 174 3.255 4.076 0.314 - 4TET H75 175 3.723 3.990 -0.157 - 4TET H76 176 3.847 3.877 0.011 - 5CAP C89 177 4.213 3.020 0.971 - 5CAP O9 178 4.196 2.987 0.833 - 5CAP H77 179 4.159 3.110 1.000 - 5CAP H78 180 4.318 3.042 0.992 - 5CAP H79 181 4.174 2.940 1.034 - 6CAP C90 182 3.844 4.340 0.346 - 6CAP C91 183 3.850 4.188 0.318 - 6CAP C92 184 3.928 4.123 0.432 - 6CAP C93 185 3.908 4.168 0.174 - 6CAP O10 186 3.713 4.149 0.320 - 6CAP C94 187 3.669 4.022 0.296 - 6CAP O11 188 3.731 3.919 0.304 - 6CAP H80 189 3.796 4.365 0.442 - 6CAP H81 190 3.800 4.395 0.263 - 6CAP H82 191 3.946 4.378 0.355 - 6CAP H83 192 4.028 4.165 0.442 - 6CAP H84 193 3.941 4.014 0.434 - 6CAP H85 194 3.874 4.138 0.527 - 6CAP H86 195 3.914 4.060 0.152 - 6CAP H87 196 3.839 4.208 0.099 - 6CAP H88 197 4.003 4.220 0.169 - 4.31491 4.31491 4.31491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202000.0 - 197 - 1TET C1 1 4.372 2.896 0.684 - 1TET O1 2 4.484 2.852 0.707 - 1TET C2 3 4.297 2.833 0.565 - 1TET C3 4 4.353 2.718 0.503 - 1TET C4 5 4.279 2.647 0.409 - 1TET C5 6 4.147 2.697 0.365 - 1TET C6 7 4.064 2.633 0.262 - 1TET C7 8 3.996 2.702 0.158 - 1TET C8 9 3.923 2.620 0.068 - 1TET C9 10 3.908 2.481 0.083 - 1TET O2 11 3.820 2.429 -0.010 - 1TET C10 12 3.731 2.330 0.035 - 1TET C11 13 3.973 2.414 0.187 - 1TET C12 14 4.053 2.492 0.269 - 1TET C13 15 4.001 2.844 0.133 - 1TET C14 16 4.125 2.913 0.138 - 1TET C15 17 4.123 3.056 0.125 - 1TET C16 18 3.999 3.127 0.117 - 1TET C17 19 3.878 3.060 0.114 - 1TET C18 20 3.879 2.920 0.122 - 1TET C19 21 3.749 3.136 0.109 - 1TET N1 22 3.752 3.222 -0.009 - 1TET C20 23 3.724 3.233 0.224 - 1TET C21 24 4.100 2.803 0.438 - 1TET C22 25 4.168 2.874 0.532 - 1TET H1 26 4.447 2.676 0.535 - 1TET H2 27 4.318 2.553 0.371 - 1TET H3 28 3.871 2.669 -0.014 - 1TET H4 29 3.784 2.234 0.033 - 1TET H5 30 3.642 2.323 -0.027 - 1TET H6 31 3.704 2.363 0.137 - 1TET H7 32 3.962 2.307 0.203 - 1TET H8 33 4.109 2.438 0.345 - 1TET H9 34 4.215 2.856 0.153 - 1TET H10 35 4.212 3.118 0.130 - 1TET H11 36 4.002 3.236 0.115 - 1TET H12 37 3.785 2.868 0.132 - 1TET H13 38 3.663 3.069 0.107 - 1TET H14 39 3.808 3.307 0.003 - 1TET H15 40 3.714 3.173 0.315 - 1TET H16 41 3.631 3.288 0.212 - 1TET H17 42 3.795 3.316 0.229 - 1TET H18 43 3.997 2.826 0.417 - 1TET H19 44 4.108 2.939 0.595 - 2TET C23 45 3.731 3.175 -0.135 - 2TET O3 46 3.692 3.060 -0.143 - 2TET C24 47 3.730 3.258 -0.260 - 2TET C25 48 3.694 3.199 -0.384 - 2TET C26 49 3.695 3.278 -0.500 - 2TET C27 50 3.723 3.419 -0.491 - 2TET C28 51 3.713 3.505 -0.607 - 2TET C29 52 3.822 3.568 -0.669 - 2TET C30 53 3.805 3.640 -0.789 - 2TET C31 54 3.680 3.669 -0.836 - 2TET O4 55 3.663 3.749 -0.948 - 2TET C32 56 3.531 3.772 -0.999 - 2TET C33 57 3.570 3.617 -0.763 - 2TET C34 58 3.584 3.530 -0.663 - 2TET C35 59 3.964 3.556 -0.621 - 2TET C36 60 4.019 3.430 -0.599 - 2TET C37 61 4.155 3.411 -0.579 - 2TET C38 62 4.240 3.524 -0.578 - 2TET C39 63 4.188 3.654 -0.594 - 2TET C40 64 4.050 3.667 -0.621 - 2TET C41 65 4.279 3.775 -0.602 - 2TET N2 66 4.245 3.857 -0.483 - 2TET C42 67 4.270 3.843 -0.744 - 2TET C43 68 3.760 3.470 -0.369 - 2TET C44 69 3.770 3.392 -0.255 - 2TET H20 70 3.655 3.097 -0.383 - 2TET H21 71 3.669 3.238 -0.597 - 2TET H22 72 3.894 3.670 -0.842 - 2TET H23 73 3.537 3.823 -1.095 - 2TET H24 74 3.470 3.834 -0.931 - 2TET H25 75 3.477 3.678 -1.012 - 2TET H26 76 3.470 3.626 -0.802 - 2TET H27 77 3.504 3.473 -0.620 - 2TET H28 78 3.959 3.341 -0.588 - 2TET H29 79 4.191 3.309 -0.565 - 2TET H30 80 4.347 3.519 -0.558 - 2TET H31 81 4.004 3.765 -0.635 - 2TET H32 82 4.381 3.737 -0.589 - 2TET H33 83 4.171 3.821 -0.422 - 2TET H34 84 4.194 3.920 -0.749 - 2TET H35 85 4.259 3.767 -0.822 - 2TET H36 86 4.364 3.898 -0.754 - 2TET H37 87 3.783 3.575 -0.357 - 2TET H38 88 3.808 3.434 -0.162 - 3TET C45 89 4.331 3.945 -0.423 - 3TET O5 90 4.423 3.981 -0.491 - 3TET C46 91 4.308 3.993 -0.289 - 3TET C47 92 4.398 4.090 -0.232 - 3TET C48 93 4.385 4.146 -0.113 - 3TET C49 94 4.288 4.103 -0.028 - 3TET C50 95 4.284 4.162 0.105 - 3TET C51 96 4.278 4.081 0.218 - 3TET C52 97 4.276 4.132 0.346 - 3TET C53 98 4.277 4.271 0.369 - 3TET O6 99 4.287 4.327 0.494 - 3TET C54 100 4.321 4.250 0.607 - 3TET C55 101 4.279 4.356 0.251 - 3TET C56 102 4.280 4.297 0.120 - 3TET C57 103 4.275 3.934 0.208 - 3TET C58 104 4.383 3.863 0.164 - 3TET C59 105 4.383 3.725 0.139 - 3TET C60 106 4.260 3.659 0.157 - 3TET C61 107 4.149 3.730 0.211 - 3TET C62 108 4.155 3.869 0.224 - 3TET C63 109 4.017 3.660 0.243 - 3TET N3 110 3.910 3.707 0.154 - 3TET C64 111 3.974 3.659 0.398 - 3TET C65 112 4.186 4.014 -0.079 - 3TET C66 113 4.196 3.961 -0.211 - 3TET H39 114 4.484 4.117 -0.293 - 3TET H40 115 4.468 4.204 -0.072 - 3TET H41 116 4.284 4.067 0.433 - 3TET H42 117 4.382 4.162 0.587 - 3TET H43 118 4.227 4.216 0.653 - 3TET H44 119 4.380 4.312 0.675 - 3TET H45 120 4.292 4.464 0.257 - 3TET H46 121 4.285 4.355 0.029 - 3TET H47 122 4.476 3.917 0.154 - 3TET H48 123 4.463 3.662 0.101 - 3TET H49 124 4.252 3.554 0.134 - 3TET H50 125 4.072 3.930 0.261 - 3TET H51 126 4.039 3.557 0.214 - 3TET H52 127 3.886 3.806 0.162 - 3TET H53 128 4.063 3.644 0.459 - 3TET H54 129 3.909 3.575 0.424 - 3TET H55 130 3.927 3.754 0.424 - 3TET H56 131 4.105 3.984 -0.014 - 3TET H57 132 4.110 3.906 -0.248 - 4TET C67 133 3.834 3.634 0.067 - 4TET O7 134 3.844 3.511 0.059 - 4TET C68 135 3.735 3.701 -0.018 - 4TET C69 136 3.627 3.635 -0.075 - 4TET C70 137 3.535 3.698 -0.165 - 4TET C71 138 3.554 3.834 -0.194 - 4TET C72 139 3.467 3.902 -0.290 - 4TET C73 140 3.416 4.033 -0.276 - 4TET C74 141 3.328 4.081 -0.374 - 4TET C75 142 3.295 4.010 -0.490 - 4TET O8 143 3.203 4.047 -0.586 - 4TET C76 144 3.073 4.087 -0.539 - 4TET C77 145 3.361 3.886 -0.505 - 4TET C78 146 3.436 3.828 -0.402 - 4TET C79 147 3.429 4.113 -0.153 - 4TET C80 148 3.470 4.243 -0.165 - 4TET C81 149 3.497 4.312 -0.048 - 4TET C82 150 3.485 4.257 0.081 - 4TET C83 151 3.447 4.130 0.097 - 4TET C84 152 3.415 4.057 -0.025 - 4TET C85 153 3.453 4.062 0.234 - 4TET N4 154 3.564 3.973 0.239 - 4TET C86 155 3.320 3.990 0.263 - 4TET C87 156 3.659 3.900 -0.135 - 4TET C88 157 3.749 3.834 -0.050 - 4TET H58 158 3.613 3.530 -0.052 - 4TET H59 159 3.448 3.643 -0.200 - 4TET H60 160 3.276 4.174 -0.357 - 4TET H61 161 3.013 3.996 -0.535 - 4TET H62 162 3.026 4.162 -0.602 - 4TET H63 163 3.080 4.121 -0.435 - 4TET H64 164 3.342 3.827 -0.595 - 4TET H65 165 3.489 3.734 -0.414 - 4TET H66 166 3.494 4.285 -0.262 - 4TET H67 167 3.546 4.408 -0.063 - 4TET H68 168 3.514 4.315 0.168 - 4TET H69 169 3.368 3.960 -0.014 - 4TET H70 170 3.464 4.143 0.306 - 4TET H71 171 3.561 3.901 0.166 - 4TET H72 172 3.313 3.894 0.211 - 4TET H73 173 3.238 4.057 0.231 - 4TET H74 174 3.310 3.967 0.368 - 4TET H75 175 3.677 4.004 -0.162 - 4TET H76 176 3.826 3.898 -0.008 - 5CAP C89 177 4.399 3.069 0.844 - 5CAP O9 178 4.315 2.997 0.748 - 5CAP H77 179 4.339 3.137 0.907 - 5CAP H78 180 4.469 3.133 0.790 - 5CAP H79 181 4.444 3.004 0.919 - 6CAP C90 182 3.779 4.301 0.484 - 6CAP C91 183 3.825 4.190 0.394 - 6CAP C92 184 3.920 4.099 0.485 - 6CAP C93 185 3.893 4.257 0.278 - 6CAP O10 186 3.703 4.126 0.358 - 6CAP C94 187 3.692 4.018 0.280 - 6CAP O11 188 3.783 3.952 0.242 - 6CAP H80 189 3.710 4.258 0.558 - 6CAP H81 190 3.729 4.376 0.423 - 6CAP H82 191 3.865 4.347 0.535 - 6CAP H83 192 3.861 4.059 0.567 - 6CAP H84 193 4.008 4.154 0.518 - 6CAP H85 194 3.964 4.016 0.427 - 6CAP H86 195 3.820 4.313 0.219 - 6CAP H87 196 3.969 4.328 0.310 - 6CAP H88 197 3.944 4.183 0.216 - 4.32840 4.32840 4.32840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202400.0 - 197 - 1TET C1 1 4.217 3.007 0.779 - 1TET O1 2 4.295 2.966 0.862 - 1TET C2 3 4.187 2.921 0.665 - 1TET C3 4 4.268 2.808 0.630 - 1TET C4 5 4.228 2.737 0.517 - 1TET C5 6 4.125 2.773 0.432 - 1TET C6 7 4.087 2.686 0.317 - 1TET C7 8 4.051 2.737 0.192 - 1TET C8 9 4.019 2.652 0.085 - 1TET C9 10 4.023 2.516 0.095 - 1TET O2 11 3.983 2.426 -0.002 - 1TET C10 12 3.934 2.477 -0.130 - 1TET C11 13 4.067 2.460 0.221 - 1TET C12 14 4.097 2.543 0.327 - 1TET C13 15 4.051 2.878 0.163 - 1TET C14 16 4.167 2.952 0.169 - 1TET C15 17 4.171 3.088 0.140 - 1TET C16 18 4.046 3.150 0.115 - 1TET C17 19 3.924 3.082 0.124 - 1TET C18 20 3.925 2.942 0.146 - 1TET C19 21 3.790 3.153 0.101 - 1TET N1 22 3.789 3.232 -0.021 - 1TET C20 23 3.753 3.255 0.209 - 1TET C21 24 4.047 2.881 0.473 - 1TET C22 25 4.072 2.951 0.590 - 1TET H1 26 4.345 2.769 0.695 - 1TET H2 27 4.288 2.648 0.494 - 1TET H3 28 3.986 2.704 -0.005 - 1TET H4 29 3.842 2.533 -0.113 - 1TET H5 30 3.915 2.392 -0.196 - 1TET H6 31 4.008 2.536 -0.183 - 1TET H7 32 4.070 2.353 0.239 - 1TET H8 33 4.136 2.499 0.419 - 1TET H9 34 4.263 2.900 0.181 - 1TET H10 35 4.259 3.150 0.136 - 1TET H11 36 4.046 3.258 0.110 - 1TET H12 37 3.832 2.887 0.149 - 1TET H13 38 3.707 3.081 0.096 - 1TET H14 39 3.788 3.331 0.000 - 1TET H15 40 3.841 3.316 0.234 - 1TET H16 41 3.714 3.205 0.298 - 1TET H17 42 3.670 3.322 0.182 - 1TET H18 43 3.961 2.906 0.411 - 1TET H19 44 3.997 3.027 0.616 - 2TET C23 45 3.755 3.181 -0.145 - 2TET O3 46 3.728 3.064 -0.157 - 2TET C24 47 3.737 3.278 -0.265 - 2TET C25 48 3.649 3.236 -0.358 - 2TET C26 49 3.621 3.320 -0.467 - 2TET C27 50 3.688 3.440 -0.486 - 2TET C28 51 3.653 3.526 -0.603 - 2TET C29 52 3.757 3.580 -0.685 - 2TET C30 53 3.712 3.652 -0.797 - 2TET C31 54 3.577 3.672 -0.827 - 2TET O4 55 3.536 3.749 -0.937 - 2TET C32 56 3.399 3.743 -0.991 - 2TET C33 57 3.477 3.621 -0.734 - 2TET C34 58 3.521 3.548 -0.625 - 2TET C35 59 3.903 3.555 -0.671 - 2TET C36 60 3.968 3.434 -0.659 - 2TET C37 61 4.103 3.424 -0.645 - 2TET C38 62 4.183 3.538 -0.641 - 2TET C39 63 4.123 3.666 -0.653 - 2TET C40 64 3.986 3.671 -0.661 - 2TET C41 65 4.209 3.789 -0.671 - 2TET N2 66 4.228 3.846 -0.540 - 2TET C42 67 4.154 3.891 -0.760 - 2TET C43 68 3.781 3.477 -0.388 - 2TET C44 69 3.801 3.399 -0.274 - 2TET H20 70 3.594 3.144 -0.344 - 2TET H21 71 3.560 3.285 -0.550 - 2TET H22 72 3.787 3.688 -0.865 - 2TET H23 73 3.330 3.776 -0.913 - 2TET H24 74 3.367 3.642 -1.021 - 2TET H25 75 3.390 3.805 -1.080 - 2TET H26 76 3.371 3.639 -0.741 - 2TET H27 77 3.443 3.515 -0.558 - 2TET H28 78 3.909 3.342 -0.653 - 2TET H29 79 4.158 3.331 -0.632 - 2TET H30 80 4.289 3.519 -0.651 - 2TET H31 81 3.931 3.764 -0.657 - 2TET H32 82 4.304 3.748 -0.706 - 2TET H33 83 4.146 3.859 -0.482 - 2TET H34 84 4.055 3.925 -0.728 - 2TET H35 85 4.150 3.850 -0.861 - 2TET H36 86 4.208 3.986 -0.764 - 2TET H37 87 3.847 3.562 -0.388 - 2TET H38 88 3.863 3.436 -0.193 - 3TET C45 89 4.346 3.889 -0.489 - 3TET O5 90 4.448 3.886 -0.560 - 3TET C46 91 4.352 3.945 -0.350 - 3TET C47 92 4.458 4.028 -0.307 - 3TET C48 93 4.463 4.086 -0.181 - 3TET C49 94 4.357 4.056 -0.086 - 3TET C50 95 4.352 4.109 0.054 - 3TET C51 96 4.323 4.033 0.172 - 3TET C52 97 4.326 4.103 0.295 - 3TET C53 98 4.357 4.238 0.307 - 3TET O6 99 4.377 4.285 0.436 - 3TET C54 100 4.429 4.412 0.448 - 3TET C55 101 4.388 4.311 0.193 - 3TET C56 102 4.376 4.251 0.065 - 3TET C57 103 4.298 3.884 0.169 - 3TET C58 104 4.386 3.802 0.105 - 3TET C59 105 4.373 3.662 0.104 - 3TET C60 106 4.260 3.604 0.167 - 3TET C61 107 4.164 3.690 0.225 - 3TET C62 108 4.184 3.830 0.234 - 3TET C63 109 4.035 3.620 0.259 - 3TET N3 110 3.924 3.689 0.183 - 3TET C64 111 3.998 3.646 0.404 - 3TET C65 112 4.259 3.967 -0.124 - 3TET C66 113 4.256 3.914 -0.259 - 3TET H39 114 4.531 4.058 -0.380 - 3TET H40 115 4.532 4.169 -0.169 - 3TET H41 116 4.319 4.049 0.389 - 3TET H42 117 4.414 4.434 0.554 - 3TET H43 118 4.371 4.485 0.390 - 3TET H44 119 4.534 4.420 0.419 - 3TET H45 120 4.422 4.414 0.193 - 3TET H46 121 4.396 4.306 -0.027 - 3TET H47 122 4.477 3.843 0.064 - 3TET H48 123 4.449 3.606 0.049 - 3TET H49 124 4.252 3.495 0.164 - 3TET H50 125 4.111 3.888 0.291 - 3TET H51 126 4.042 3.511 0.254 - 3TET H52 127 3.905 3.788 0.201 - 3TET H53 128 4.067 3.594 0.472 - 3TET H54 129 3.900 3.607 0.430 - 3TET H55 130 4.007 3.752 0.428 - 3TET H56 131 4.177 3.931 -0.061 - 3TET H57 132 4.187 3.835 -0.290 - 4TET C67 133 3.866 3.637 0.072 - 4TET O7 134 3.893 3.522 0.042 - 4TET C68 135 3.781 3.720 -0.015 - 4TET C69 136 3.689 3.655 -0.097 - 4TET C70 137 3.600 3.728 -0.177 - 4TET C71 138 3.613 3.874 -0.189 - 4TET C72 139 3.531 3.948 -0.295 - 4TET C73 140 3.481 4.079 -0.276 - 4TET C74 141 3.409 4.148 -0.376 - 4TET C75 142 3.383 4.094 -0.497 - 4TET O8 143 3.318 4.169 -0.592 - 4TET C76 144 3.269 4.099 -0.701 - 4TET C77 145 3.438 3.964 -0.525 - 4TET C78 146 3.510 3.895 -0.422 - 4TET C79 147 3.495 4.151 -0.152 - 4TET C80 148 3.545 4.280 -0.154 - 4TET C81 149 3.569 4.353 -0.033 - 4TET C82 150 3.538 4.293 0.091 - 4TET C83 151 3.486 4.166 0.093 - 4TET C84 152 3.460 4.100 -0.029 - 4TET C85 153 3.460 4.088 0.221 - 4TET N4 154 3.541 3.967 0.218 - 4TET C86 155 3.317 4.046 0.244 - 4TET C87 156 3.710 3.935 -0.104 - 4TET C88 157 3.790 3.859 -0.016 - 4TET H58 158 3.677 3.548 -0.090 - 4TET H59 159 3.530 3.667 -0.232 - 4TET H60 160 3.373 4.247 -0.349 - 4TET H61 161 3.198 4.163 -0.755 - 4TET H62 162 3.209 4.010 -0.678 - 4TET H63 163 3.354 4.079 -0.766 - 4TET H64 164 3.413 3.914 -0.617 - 4TET H65 165 3.552 3.799 -0.449 - 4TET H66 166 3.574 4.326 -0.248 - 4TET H67 167 3.599 4.457 -0.036 - 4TET H68 168 3.556 4.345 0.185 - 4TET H69 169 3.421 3.998 -0.026 - 4TET H70 170 3.497 4.137 0.311 - 4TET H71 171 3.577 3.946 0.125 - 4TET H72 172 3.251 4.134 0.251 - 4TET H73 173 3.305 3.985 0.335 - 4TET H74 174 3.277 3.986 0.161 - 4TET H75 175 3.730 4.042 -0.099 - 4TET H76 176 3.864 3.897 0.053 - 5CAP C89 177 4.191 3.209 0.898 - 5CAP O9 178 4.158 3.130 0.786 - 5CAP H77 179 4.147 3.310 0.890 - 5CAP H78 180 4.299 3.222 0.911 - 5CAP H79 181 4.151 3.167 0.990 - 6CAP C90 182 3.567 3.942 0.677 - 6CAP C91 183 3.663 3.910 0.561 - 6CAP C92 184 3.692 3.762 0.575 - 6CAP C93 185 3.800 3.986 0.569 - 6CAP O10 186 3.579 3.954 0.451 - 6CAP C94 187 3.626 3.929 0.322 - 6CAP O11 188 3.728 3.875 0.295 - 6CAP H80 189 3.475 3.882 0.678 - 6CAP H81 190 3.540 4.047 0.663 - 6CAP H82 191 3.619 3.935 0.773 - 6CAP H83 192 3.599 3.705 0.587 - 6CAP H84 193 3.746 3.737 0.666 - 6CAP H85 194 3.751 3.728 0.490 - 6CAP H86 195 3.842 3.970 0.668 - 6CAP H87 196 3.880 3.948 0.504 - 6CAP H88 197 3.783 4.093 0.555 - 4.31281 4.31281 4.31281 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202600.0 - 197 - 1TET C1 1 4.579 2.802 0.497 - 1TET O1 2 4.687 2.751 0.467 - 1TET C2 3 4.460 2.773 0.409 - 1TET C3 4 4.474 2.679 0.302 - 1TET C4 5 4.357 2.636 0.237 - 1TET C5 6 4.231 2.690 0.259 - 1TET C6 7 4.103 2.639 0.198 - 1TET C7 8 4.001 2.720 0.145 - 1TET C8 9 3.883 2.652 0.101 - 1TET C9 10 3.862 2.516 0.119 - 1TET O2 11 3.744 2.455 0.071 - 1TET C10 12 3.722 2.320 0.097 - 1TET C11 13 3.970 2.440 0.160 - 1TET C12 14 4.082 2.504 0.211 - 1TET C13 15 4.010 2.863 0.126 - 1TET C14 16 4.121 2.921 0.065 - 1TET C15 17 4.130 3.058 0.036 - 1TET C16 18 4.027 3.140 0.074 - 1TET C17 19 3.919 3.088 0.144 - 1TET C18 20 3.909 2.947 0.165 - 1TET C19 21 3.809 3.182 0.184 - 1TET N1 22 3.757 3.257 0.068 - 1TET C20 23 3.864 3.284 0.288 - 1TET C21 24 4.227 2.793 0.355 - 1TET C22 25 4.336 2.837 0.426 - 1TET H1 26 4.567 2.626 0.281 - 1TET H2 27 4.367 2.566 0.156 - 1TET H3 28 3.793 2.702 0.064 - 1TET H4 29 3.791 2.255 0.044 - 1TET H5 30 3.619 2.292 0.074 - 1TET H6 31 3.729 2.304 0.205 - 1TET H7 32 3.974 2.331 0.169 - 1TET H8 33 4.163 2.438 0.245 - 1TET H9 34 4.198 2.853 0.028 - 1TET H10 35 4.211 3.095 -0.026 - 1TET H11 36 4.026 3.245 0.047 - 1TET H12 37 3.818 2.897 0.198 - 1TET H13 38 3.723 3.123 0.218 - 1TET H14 39 3.812 3.340 0.046 - 1TET H15 40 3.929 3.356 0.238 - 1TET H16 41 3.921 3.236 0.368 - 1TET H17 42 3.782 3.342 0.334 - 1TET H18 43 4.133 2.843 0.379 - 1TET H19 44 4.326 2.916 0.499 - 2TET C23 45 3.691 3.197 -0.038 - 2TET O3 46 3.658 3.084 -0.027 - 2TET C24 47 3.662 3.273 -0.161 - 2TET C25 48 3.567 3.229 -0.256 - 2TET C26 49 3.553 3.304 -0.377 - 2TET C27 50 3.635 3.417 -0.402 - 2TET C28 51 3.623 3.481 -0.536 - 2TET C29 52 3.739 3.529 -0.615 - 2TET C30 53 3.713 3.590 -0.736 - 2TET C31 54 3.584 3.600 -0.786 - 2TET O4 55 3.565 3.679 -0.900 - 2TET C32 56 3.430 3.701 -0.939 - 2TET C33 57 3.476 3.547 -0.714 - 2TET C34 58 3.497 3.493 -0.588 - 2TET C35 59 3.878 3.512 -0.585 - 2TET C36 60 3.932 3.382 -0.556 - 2TET C37 61 4.068 3.367 -0.541 - 2TET C38 62 4.158 3.473 -0.542 - 2TET C39 63 4.104 3.601 -0.575 - 2TET C40 64 3.967 3.620 -0.585 - 2TET C41 65 4.206 3.716 -0.584 - 2TET N2 66 4.220 3.796 -0.464 - 2TET C42 67 4.172 3.813 -0.697 - 2TET C43 68 3.716 3.465 -0.303 - 2TET C44 69 3.733 3.391 -0.185 - 2TET H20 70 3.510 3.140 -0.229 - 2TET H21 71 3.481 3.272 -0.452 - 2TET H22 72 3.791 3.635 -0.797 - 2TET H23 73 3.434 3.759 -1.031 - 2TET H24 74 3.385 3.761 -0.860 - 2TET H25 75 3.368 3.611 -0.949 - 2TET H26 76 3.371 3.551 -0.745 - 2TET H27 77 3.416 3.459 -0.524 - 2TET H28 78 3.867 3.296 -0.541 - 2TET H29 79 4.112 3.269 -0.518 - 2TET H30 80 4.266 3.465 -0.537 - 2TET H31 81 3.919 3.716 -0.587 - 2TET H32 82 4.303 3.673 -0.612 - 2TET H33 83 4.142 3.857 -0.444 - 2TET H34 84 4.081 3.870 -0.681 - 2TET H35 85 4.170 3.766 -0.796 - 2TET H36 86 4.249 3.890 -0.703 - 2TET H37 87 3.774 3.557 -0.317 - 2TET H38 88 3.816 3.418 -0.119 - 3TET C45 89 4.331 3.802 -0.385 - 3TET O5 90 4.436 3.746 -0.419 - 3TET C46 91 4.320 3.875 -0.258 - 3TET C47 92 4.431 3.901 -0.181 - 3TET C48 93 4.416 3.979 -0.061 - 3TET C49 94 4.291 4.025 -0.018 - 3TET C50 95 4.278 4.093 0.110 - 3TET C51 96 4.222 4.032 0.229 - 3TET C52 97 4.196 4.114 0.340 - 3TET C53 98 4.231 4.248 0.347 - 3TET O6 99 4.200 4.329 0.455 - 3TET C54 100 4.260 4.284 0.576 - 3TET C55 101 4.288 4.308 0.231 - 3TET C56 102 4.299 4.231 0.111 - 3TET C57 103 4.196 3.890 0.244 - 3TET C58 104 4.291 3.793 0.208 - 3TET C59 105 4.273 3.663 0.228 - 3TET C60 106 4.148 3.616 0.271 - 3TET C61 107 4.044 3.709 0.311 - 3TET C62 108 4.076 3.847 0.297 - 3TET C63 109 3.898 3.668 0.339 - 3TET N3 110 3.813 3.735 0.243 - 3TET C64 111 3.861 3.712 0.477 - 3TET C65 112 4.180 4.002 -0.095 - 3TET C66 113 4.196 3.930 -0.218 - 3TET H39 114 4.530 3.859 -0.201 - 3TET H40 115 4.501 4.000 0.004 - 3TET H41 116 4.153 4.077 0.433 - 3TET H42 117 4.346 4.219 0.560 - 3TET H43 118 4.188 4.222 0.633 - 3TET H44 119 4.290 4.369 0.636 - 3TET H45 120 4.308 4.414 0.230 - 3TET H46 121 4.338 4.279 0.023 - 3TET H47 122 4.385 3.835 0.173 - 3TET H48 123 4.348 3.590 0.197 - 3TET H49 124 4.136 3.508 0.266 - 3TET H50 125 3.997 3.917 0.319 - 3TET H51 126 3.880 3.561 0.338 - 3TET H52 127 3.805 3.836 0.251 - 3TET H53 128 3.883 3.819 0.491 - 3TET H54 129 3.910 3.645 0.549 - 3TET H55 130 3.752 3.702 0.489 - 3TET H56 131 4.081 4.041 -0.074 - 3TET H57 132 4.108 3.914 -0.280 - 4TET C67 133 3.770 3.673 0.125 - 4TET O7 134 3.790 3.555 0.106 - 4TET C68 135 3.724 3.751 0.012 - 4TET C69 136 3.627 3.692 -0.074 - 4TET C70 137 3.591 3.748 -0.195 - 4TET C71 138 3.637 3.879 -0.222 - 4TET C72 139 3.584 3.946 -0.352 - 4TET C73 140 3.540 4.084 -0.356 - 4TET C74 141 3.479 4.140 -0.473 - 4TET C75 142 3.463 4.057 -0.582 - 4TET O8 143 3.399 4.093 -0.699 - 4TET C76 144 3.368 4.234 -0.720 - 4TET C77 145 3.518 3.927 -0.583 - 4TET C78 146 3.577 3.869 -0.466 - 4TET C79 147 3.540 4.181 -0.245 - 4TET C80 148 3.589 4.313 -0.258 - 4TET C81 149 3.586 4.400 -0.148 - 4TET C82 150 3.540 4.347 -0.024 - 4TET C83 151 3.501 4.212 -0.007 - 4TET C84 152 3.490 4.132 -0.123 - 4TET C85 153 3.466 4.161 0.135 - 4TET N4 154 3.580 4.064 0.172 - 4TET C86 155 3.335 4.089 0.137 - 4TET C87 156 3.737 3.940 -0.137 - 4TET C88 157 3.777 3.874 -0.020 - 4TET H58 158 3.589 3.592 -0.057 - 4TET H59 159 3.512 3.707 -0.257 - 4TET H60 160 3.455 4.246 -0.469 - 4TET H61 161 3.461 4.289 -0.733 - 4TET H62 162 3.319 4.282 -0.635 - 4TET H63 163 3.312 4.242 -0.813 - 4TET H64 164 3.503 3.871 -0.676 - 4TET H65 165 3.614 3.767 -0.465 - 4TET H66 166 3.632 4.347 -0.352 - 4TET H67 167 3.617 4.504 -0.149 - 4TET H68 168 3.536 4.416 0.060 - 4TET H69 169 3.457 4.029 -0.112 - 4TET H70 170 3.451 4.246 0.202 - 4TET H71 171 3.606 3.990 0.108 - 4TET H72 172 3.331 4.009 0.063 - 4TET H73 173 3.255 4.160 0.112 - 4TET H74 174 3.311 4.048 0.236 - 4TET H75 175 3.774 4.041 -0.153 - 4TET H76 176 3.846 3.927 0.046 - 5CAP C89 177 4.664 2.936 0.674 - 5CAP O9 178 4.557 2.884 0.594 - 5CAP H77 179 4.752 2.964 0.615 - 5CAP H78 180 4.700 2.868 0.751 - 5CAP H79 181 4.626 3.027 0.722 - 6CAP C90 182 3.638 4.330 0.555 - 6CAP C91 183 3.711 4.215 0.484 - 6CAP C92 184 3.701 4.092 0.574 - 6CAP C93 185 3.866 4.246 0.470 - 6CAP O10 186 3.644 4.204 0.359 - 6CAP C94 187 3.662 4.094 0.278 - 6CAP O11 188 3.757 4.017 0.284 - 6CAP H80 189 3.534 4.300 0.555 - 6CAP H81 190 3.651 4.428 0.507 - 6CAP H82 191 3.679 4.339 0.656 - 6CAP H83 192 3.740 4.112 0.675 - 6CAP H84 193 3.765 4.010 0.536 - 6CAP H85 194 3.598 4.060 0.588 - 6CAP H86 195 3.912 4.231 0.567 - 6CAP H87 196 3.916 4.178 0.401 - 6CAP H88 197 3.880 4.346 0.428 - 4.31285 4.31285 4.31285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 203200.0 - 197 - 1TET C1 1 4.251 3.004 0.784 - 1TET O1 2 4.344 2.969 0.853 - 1TET C2 3 4.231 2.937 0.650 - 1TET C3 4 4.335 2.868 0.591 - 1TET C4 5 4.321 2.800 0.468 - 1TET C5 6 4.192 2.802 0.406 - 1TET C6 7 4.177 2.724 0.280 - 1TET C7 8 4.124 2.765 0.158 - 1TET C8 9 4.106 2.668 0.055 - 1TET C9 10 4.135 2.532 0.072 - 1TET O2 11 4.110 2.444 -0.034 - 1TET C10 12 4.013 2.342 -0.001 - 1TET C11 13 4.199 2.497 0.190 - 1TET C12 14 4.223 2.586 0.290 - 1TET C13 15 4.082 2.904 0.135 - 1TET C14 16 4.180 3.002 0.134 - 1TET C15 17 4.141 3.143 0.117 - 1TET C16 18 4.011 3.182 0.096 - 1TET C17 19 3.914 3.084 0.093 - 1TET C18 20 3.947 2.948 0.119 - 1TET C19 21 3.767 3.127 0.072 - 1TET N1 22 3.742 3.221 -0.041 - 1TET C20 23 3.710 3.180 0.204 - 1TET C21 24 4.090 2.882 0.460 - 1TET C22 25 4.108 2.949 0.584 - 1TET H1 26 4.428 2.858 0.647 - 1TET H2 27 4.407 2.746 0.429 - 1TET H3 28 4.062 2.688 -0.042 - 1TET H4 29 4.052 2.293 0.089 - 1TET H5 30 4.021 2.268 -0.082 - 1TET H6 31 3.911 2.377 0.017 - 1TET H7 32 4.225 2.394 0.211 - 1TET H8 33 4.252 2.550 0.388 - 1TET H9 34 4.282 2.986 0.167 - 1TET H10 35 4.218 3.219 0.121 - 1TET H11 36 3.990 3.288 0.083 - 1TET H12 37 3.866 2.877 0.129 - 1TET H13 38 3.711 3.035 0.051 - 1TET H14 39 3.750 3.319 -0.014 - 1TET H15 40 3.601 3.190 0.204 - 1TET H16 41 3.763 3.273 0.225 - 1TET H17 42 3.736 3.111 0.285 - 1TET H18 43 3.996 2.891 0.405 - 1TET H19 44 4.025 3.008 0.624 - 2TET C23 45 3.701 3.185 -0.164 - 2TET O3 46 3.680 3.065 -0.182 - 2TET C24 47 3.682 3.288 -0.273 - 2TET C25 48 3.616 3.248 -0.393 - 2TET C26 49 3.593 3.341 -0.494 - 2TET C27 50 3.638 3.473 -0.489 - 2TET C28 51 3.626 3.566 -0.604 - 2TET C29 52 3.730 3.624 -0.668 - 2TET C30 53 3.708 3.728 -0.766 - 2TET C31 54 3.576 3.756 -0.807 - 2TET O4 55 3.550 3.845 -0.909 - 2TET C32 56 3.610 3.799 -1.034 - 2TET C33 57 3.471 3.692 -0.741 - 2TET C34 58 3.498 3.600 -0.644 - 2TET C35 59 3.871 3.579 -0.652 - 2TET C36 60 3.912 3.450 -0.651 - 2TET C37 61 4.041 3.407 -0.639 - 2TET C38 62 4.139 3.502 -0.659 - 2TET C39 63 4.108 3.634 -0.660 - 2TET C40 64 3.976 3.674 -0.649 - 2TET C41 65 4.226 3.737 -0.663 - 2TET N2 66 4.236 3.797 -0.527 - 2TET C42 67 4.200 3.844 -0.766 - 2TET C43 68 3.709 3.507 -0.376 - 2TET C44 69 3.731 3.420 -0.271 - 2TET H20 70 3.585 3.146 -0.406 - 2TET H21 71 3.542 3.318 -0.588 - 2TET H22 72 3.791 3.775 -0.818 - 2TET H23 73 3.577 3.702 -1.069 - 2TET H24 74 3.718 3.795 -1.030 - 2TET H25 75 3.588 3.870 -1.116 - 2TET H26 76 3.372 3.717 -0.780 - 2TET H27 77 3.411 3.552 -0.601 - 2TET H28 78 3.836 3.372 -0.651 - 2TET H29 79 4.067 3.301 -0.635 - 2TET H30 80 4.242 3.470 -0.667 - 2TET H31 81 3.960 3.779 -0.631 - 2TET H32 82 4.318 3.685 -0.692 - 2TET H33 83 4.172 3.766 -0.455 - 2TET H34 84 4.272 3.925 -0.750 - 2TET H35 85 4.099 3.886 -0.754 - 2TET H36 86 4.214 3.815 -0.870 - 2TET H37 87 3.748 3.607 -0.362 - 2TET H38 88 3.796 3.460 -0.194 - 3TET C45 89 4.349 3.856 -0.475 - 3TET O5 90 4.450 3.875 -0.544 - 3TET C46 91 4.343 3.902 -0.336 - 3TET C47 92 4.461 3.933 -0.270 - 3TET C48 93 4.461 3.976 -0.137 - 3TET C49 94 4.337 3.992 -0.071 - 3TET C50 95 4.330 4.040 0.060 - 3TET C51 96 4.276 3.963 0.168 - 3TET C52 97 4.267 4.027 0.293 - 3TET C53 98 4.315 4.155 0.320 - 3TET O6 99 4.298 4.208 0.443 - 3TET C54 100 4.368 4.324 0.486 - 3TET C55 101 4.372 4.223 0.213 - 3TET C56 102 4.378 4.168 0.086 - 3TET C57 103 4.229 3.825 0.166 - 3TET C58 104 4.324 3.732 0.118 - 3TET C59 105 4.289 3.598 0.095 - 3TET C60 106 4.165 3.547 0.135 - 3TET C61 107 4.074 3.634 0.198 - 3TET C62 108 4.107 3.773 0.208 - 3TET C63 109 3.941 3.584 0.253 - 3TET N3 110 3.840 3.654 0.179 - 3TET C64 111 3.919 3.606 0.404 - 3TET C65 112 4.220 3.956 -0.135 - 3TET C66 113 4.225 3.911 -0.266 - 3TET H39 114 4.553 3.925 -0.326 - 3TET H40 115 4.559 3.992 -0.094 - 3TET H41 116 4.216 3.977 0.374 - 3TET H42 117 4.326 4.414 0.442 - 3TET H43 118 4.473 4.314 0.454 - 3TET H44 119 4.368 4.330 0.595 - 3TET H45 120 4.415 4.320 0.237 - 3TET H46 121 4.437 4.213 0.007 - 3TET H47 122 4.417 3.771 0.079 - 3TET H48 123 4.365 3.542 0.042 - 3TET H49 124 4.154 3.442 0.107 - 3TET H50 125 4.036 3.844 0.248 - 3TET H51 126 3.939 3.475 0.247 - 3TET H52 127 3.815 3.750 0.204 - 3TET H53 128 3.996 3.561 0.466 - 3TET H54 129 3.828 3.562 0.448 - 3TET H55 130 3.923 3.713 0.429 - 3TET H56 131 4.127 3.966 -0.079 - 3TET H57 132 4.128 3.886 -0.307 - 4TET C67 133 3.785 3.609 0.068 - 4TET O7 134 3.786 3.482 0.049 - 4TET C68 135 3.702 3.695 -0.015 - 4TET C69 136 3.586 3.649 -0.080 - 4TET C70 137 3.518 3.728 -0.172 - 4TET C71 138 3.558 3.861 -0.188 - 4TET C72 139 3.483 3.942 -0.282 - 4TET C73 140 3.433 4.074 -0.248 - 4TET C74 141 3.366 4.144 -0.349 - 4TET C75 142 3.352 4.096 -0.482 - 4TET O8 143 3.296 4.179 -0.575 - 4TET C76 144 3.290 4.131 -0.710 - 4TET C77 145 3.394 3.965 -0.509 - 4TET C78 146 3.460 3.888 -0.409 - 4TET C79 147 3.442 4.140 -0.114 - 4TET C80 148 3.466 4.282 -0.112 - 4TET C81 149 3.479 4.347 0.007 - 4TET C82 150 3.472 4.283 0.132 - 4TET C83 151 3.450 4.142 0.135 - 4TET C84 152 3.433 4.076 0.010 - 4TET C85 153 3.450 4.068 0.263 - 4TET N4 154 3.565 3.977 0.263 - 4TET C86 155 3.327 3.975 0.270 - 4TET C87 156 3.670 3.915 -0.115 - 4TET C88 157 3.739 3.829 -0.035 - 4TET H58 158 3.552 3.548 -0.058 - 4TET H59 159 3.427 3.688 -0.216 - 4TET H60 160 3.327 4.245 -0.331 - 4TET H61 161 3.249 4.202 -0.781 - 4TET H62 162 3.231 4.040 -0.726 - 4TET H63 163 3.395 4.107 -0.732 - 4TET H64 164 3.383 3.905 -0.599 - 4TET H65 165 3.499 3.789 -0.427 - 4TET H66 166 3.463 4.336 -0.207 - 4TET H67 167 3.502 4.452 -0.006 - 4TET H68 168 3.506 4.336 0.221 - 4TET H69 169 3.416 3.970 -0.005 - 4TET H70 170 3.451 4.139 0.346 - 4TET H71 171 3.564 3.899 0.197 - 4TET H72 172 3.234 4.033 0.272 - 4TET H73 173 3.337 3.929 0.368 - 4TET H74 174 3.324 3.903 0.188 - 4TET H75 175 3.706 4.016 -0.128 - 4TET H76 176 3.823 3.870 0.020 - 5CAP C89 177 4.178 3.169 0.950 - 5CAP O9 178 4.164 3.105 0.824 - 5CAP H77 179 4.246 3.255 0.942 - 5CAP H78 180 4.218 3.091 1.015 - 5CAP H79 181 4.080 3.191 0.994 - 6CAP C90 182 3.749 4.216 0.600 - 6CAP C91 183 3.794 4.104 0.512 - 6CAP C92 184 3.788 3.968 0.592 - 6CAP C93 185 3.937 4.134 0.463 - 6CAP O10 186 3.699 4.113 0.407 - 6CAP C94 187 3.688 4.008 0.319 - 6CAP O11 188 3.776 3.927 0.298 - 6CAP H80 189 3.829 4.248 0.669 - 6CAP H81 190 3.668 4.188 0.668 - 6CAP H82 191 3.713 4.304 0.548 - 6CAP H83 192 3.686 3.933 0.606 - 6CAP H84 193 3.825 3.995 0.693 - 6CAP H85 194 3.847 3.884 0.552 - 6CAP H86 195 4.006 4.147 0.548 - 6CAP H87 196 3.983 4.048 0.413 - 6CAP H88 197 3.941 4.220 0.396 - 4.32596 4.32596 4.32596 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 203600.0 - 197 - 1TET C1 1 4.467 2.797 0.670 - 1TET O1 2 4.589 2.772 0.654 - 1TET C2 3 4.381 2.763 0.550 - 1TET C3 4 4.435 2.696 0.438 - 1TET C4 5 4.348 2.680 0.327 - 1TET C5 6 4.210 2.705 0.336 - 1TET C6 7 4.122 2.649 0.231 - 1TET C7 8 4.035 2.726 0.152 - 1TET C8 9 3.960 2.662 0.057 - 1TET C9 10 3.964 2.521 0.038 - 1TET O2 11 3.890 2.456 -0.059 - 1TET C10 12 3.783 2.524 -0.131 - 1TET C11 13 4.058 2.442 0.109 - 1TET C12 14 4.134 2.510 0.206 - 1TET C13 15 4.023 2.878 0.163 - 1TET C14 16 4.144 2.951 0.169 - 1TET C15 17 4.146 3.085 0.185 - 1TET C16 18 4.021 3.151 0.186 - 1TET C17 19 3.897 3.084 0.179 - 1TET C18 20 3.896 2.944 0.172 - 1TET C19 21 3.768 3.157 0.190 - 1TET N1 22 3.753 3.235 0.068 - 1TET C20 23 3.760 3.248 0.314 - 1TET C21 24 4.167 2.775 0.446 - 1TET C22 25 4.250 2.816 0.554 - 1TET H1 26 4.541 2.673 0.427 - 1TET H2 27 4.388 2.631 0.238 - 1TET H3 28 3.903 2.724 -0.011 - 1TET H4 29 3.724 2.447 -0.182 - 1TET H5 30 3.815 2.595 -0.207 - 1TET H6 31 3.719 2.581 -0.062 - 1TET H7 32 4.066 2.335 0.096 - 1TET H8 33 4.195 2.456 0.278 - 1TET H9 34 4.240 2.905 0.147 - 1TET H10 35 4.241 3.137 0.194 - 1TET H11 36 4.028 3.258 0.202 - 1TET H12 37 3.801 2.892 0.162 - 1TET H13 38 3.683 3.087 0.195 - 1TET H14 39 3.802 3.324 0.064 - 1TET H15 40 3.661 3.295 0.318 - 1TET H16 41 3.832 3.329 0.295 - 1TET H17 42 3.774 3.198 0.409 - 1TET H18 43 4.062 2.802 0.444 - 1TET H19 44 4.207 2.871 0.635 - 2TET C23 45 3.687 3.194 -0.048 - 2TET O3 46 3.641 3.076 -0.045 - 2TET C24 47 3.683 3.271 -0.171 - 2TET C25 48 3.590 3.240 -0.268 - 2TET C26 49 3.576 3.317 -0.389 - 2TET C27 50 3.653 3.430 -0.410 - 2TET C28 51 3.635 3.506 -0.530 - 2TET C29 52 3.735 3.558 -0.614 - 2TET C30 53 3.704 3.643 -0.720 - 2TET C31 54 3.580 3.678 -0.752 - 2TET O4 55 3.569 3.750 -0.868 - 2TET C32 56 3.436 3.753 -0.922 - 2TET C33 57 3.479 3.617 -0.677 - 2TET C34 58 3.507 3.535 -0.567 - 2TET C35 59 3.876 3.513 -0.603 - 2TET C36 60 3.921 3.384 -0.571 - 2TET C37 61 4.058 3.355 -0.540 - 2TET C38 62 4.153 3.456 -0.559 - 2TET C39 63 4.112 3.585 -0.593 - 2TET C40 64 3.975 3.614 -0.609 - 2TET C41 65 4.217 3.694 -0.620 - 2TET N2 66 4.213 3.786 -0.504 - 2TET C42 67 4.187 3.778 -0.750 - 2TET C43 68 3.743 3.470 -0.304 - 2TET C44 69 3.759 3.392 -0.186 - 2TET H20 70 3.533 3.149 -0.262 - 2TET H21 71 3.502 3.291 -0.465 - 2TET H22 72 3.785 3.684 -0.779 - 2TET H23 73 3.373 3.796 -0.843 - 2TET H24 74 3.397 3.656 -0.953 - 2TET H25 75 3.432 3.824 -1.006 - 2TET H26 76 3.377 3.634 -0.712 - 2TET H27 77 3.421 3.494 -0.514 - 2TET H28 78 3.848 3.304 -0.573 - 2TET H29 79 4.094 3.255 -0.515 - 2TET H30 80 4.257 3.426 -0.548 - 2TET H31 81 3.953 3.719 -0.614 - 2TET H32 82 4.318 3.652 -0.635 - 2TET H33 83 4.123 3.795 -0.457 - 2TET H34 84 4.283 3.823 -0.777 - 2TET H35 85 4.129 3.868 -0.725 - 2TET H36 86 4.146 3.714 -0.827 - 2TET H37 87 3.796 3.565 -0.306 - 2TET H38 88 3.830 3.422 -0.110 - 3TET C45 89 4.319 3.851 -0.454 - 3TET O5 90 4.418 3.865 -0.529 - 3TET C46 91 4.323 3.912 -0.324 - 3TET C47 92 4.440 3.965 -0.270 - 3TET C48 93 4.447 4.016 -0.141 - 3TET C49 94 4.331 4.019 -0.058 - 3TET C50 95 4.340 4.080 0.072 - 3TET C51 96 4.282 4.015 0.180 - 3TET C52 97 4.266 4.085 0.298 - 3TET C53 98 4.314 4.219 0.315 - 3TET O6 99 4.315 4.294 0.432 - 3TET C54 100 4.207 4.269 0.523 - 3TET C55 101 4.382 4.284 0.205 - 3TET C56 102 4.397 4.209 0.088 - 3TET C57 103 4.228 3.876 0.182 - 3TET C58 104 4.314 3.770 0.139 - 3TET C59 105 4.260 3.640 0.133 - 3TET C60 106 4.135 3.602 0.183 - 3TET C61 107 4.056 3.705 0.232 - 3TET C62 108 4.100 3.840 0.222 - 3TET C63 109 3.927 3.670 0.297 - 3TET N3 110 3.829 3.727 0.201 - 3TET C64 111 3.917 3.728 0.432 - 3TET C65 112 4.215 3.971 -0.114 - 3TET C66 113 4.208 3.911 -0.241 - 3TET H39 114 4.526 3.956 -0.334 - 3TET H40 115 4.544 4.053 -0.112 - 3TET H41 116 4.219 4.032 0.381 - 3TET H42 117 4.120 4.242 0.463 - 3TET H43 118 4.188 4.363 0.575 - 3TET H44 119 4.228 4.195 0.601 - 3TET H45 120 4.421 4.382 0.228 - 3TET H46 121 4.434 4.256 -0.004 - 3TET H47 122 4.413 3.791 0.102 - 3TET H48 123 4.317 3.564 0.080 - 3TET H49 124 4.106 3.497 0.172 - 3TET H50 125 4.041 3.923 0.259 - 3TET H51 126 3.912 3.562 0.309 - 3TET H52 127 3.804 3.826 0.205 - 3TET H53 128 3.828 3.700 0.489 - 3TET H54 129 3.915 3.837 0.425 - 3TET H55 130 4.004 3.698 0.492 - 3TET H56 131 4.125 3.977 -0.054 - 3TET H57 132 4.120 3.863 -0.281 - 4TET C67 133 3.792 3.659 0.090 - 4TET O7 134 3.797 3.536 0.088 - 4TET C68 135 3.734 3.732 -0.020 - 4TET C69 136 3.620 3.689 -0.089 - 4TET C70 137 3.573 3.766 -0.195 - 4TET C71 138 3.635 3.890 -0.224 - 4TET C72 139 3.585 3.971 -0.341 - 4TET C73 140 3.542 4.104 -0.333 - 4TET C74 141 3.491 4.172 -0.443 - 4TET C75 142 3.481 4.113 -0.570 - 4TET O8 143 3.422 4.185 -0.669 - 4TET C76 144 3.406 4.112 -0.798 - 4TET C77 145 3.537 3.983 -0.581 - 4TET C78 146 3.591 3.914 -0.469 - 4TET C79 147 3.547 4.178 -0.204 - 4TET C80 148 3.602 4.307 -0.199 - 4TET C81 149 3.600 4.386 -0.087 - 4TET C82 150 3.549 4.332 0.025 - 4TET C83 151 3.492 4.200 0.032 - 4TET C84 152 3.492 4.128 -0.086 - 4TET C85 153 3.440 4.147 0.164 - 4TET N4 154 3.534 4.044 0.208 - 4TET C86 155 3.302 4.083 0.141 - 4TET C87 156 3.749 3.934 -0.158 - 4TET C88 157 3.801 3.854 -0.058 - 4TET H58 158 3.571 3.597 -0.056 - 4TET H59 159 3.485 3.741 -0.252 - 4TET H60 160 3.450 4.271 -0.430 - 4TET H61 161 3.503 4.069 -0.825 - 4TET H62 162 3.366 4.173 -0.879 - 4TET H63 163 3.342 4.024 -0.788 - 4TET H64 164 3.546 3.938 -0.680 - 4TET H65 165 3.619 3.811 -0.487 - 4TET H66 166 3.644 4.352 -0.289 - 4TET H67 167 3.631 4.491 -0.084 - 4TET H68 168 3.546 4.400 0.109 - 4TET H69 169 3.447 4.032 -0.070 - 4TET H70 170 3.417 4.226 0.235 - 4TET H71 171 3.579 3.988 0.136 - 4TET H72 172 3.231 4.144 0.083 - 4TET H73 173 3.257 4.049 0.235 - 4TET H74 174 3.298 3.994 0.076 - 4TET H75 175 3.795 4.030 -0.180 - 4TET H76 176 3.902 3.881 -0.027 - 5CAP C89 177 4.497 2.863 0.894 - 5CAP O9 178 4.413 2.834 0.784 - 5CAP H77 179 4.557 2.781 0.936 - 5CAP H78 180 4.428 2.883 0.977 - 5CAP H79 181 4.563 2.948 0.878 - 6CAP C90 182 3.633 4.299 0.588 - 6CAP C91 183 3.683 4.173 0.518 - 6CAP C92 184 3.668 4.053 0.609 - 6CAP C93 185 3.829 4.198 0.484 - 6CAP O10 186 3.598 4.161 0.399 - 6CAP C94 187 3.622 4.061 0.318 - 6CAP O11 188 3.718 3.982 0.315 - 6CAP H80 189 3.654 4.393 0.535 - 6CAP H81 190 3.670 4.320 0.689 - 6CAP H82 191 3.524 4.293 0.590 - 6CAP H83 192 3.707 4.071 0.710 - 6CAP H84 193 3.712 3.962 0.568 - 6CAP H85 194 3.563 4.024 0.606 - 6CAP H86 195 3.875 4.244 0.572 - 6CAP H87 196 3.894 4.111 0.465 - 6CAP H88 197 3.846 4.270 0.404 - 4.33253 4.33253 4.33253 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 203800.0 - 197 - 1TET C1 1 4.417 2.777 0.627 - 1TET O1 2 4.528 2.730 0.649 - 1TET C2 3 4.334 2.708 0.527 - 1TET C3 4 4.193 2.734 0.531 - 1TET C4 5 4.114 2.684 0.426 - 1TET C5 6 4.177 2.610 0.319 - 1TET C6 7 4.094 2.568 0.205 - 1TET C7 8 4.026 2.654 0.113 - 1TET C8 9 3.952 2.599 0.010 - 1TET C9 10 3.945 2.457 -0.007 - 1TET O2 11 3.881 2.394 -0.114 - 1TET C10 12 3.753 2.458 -0.151 - 1TET C11 13 4.013 2.379 0.076 - 1TET C12 14 4.079 2.426 0.191 - 1TET C13 15 4.038 2.801 0.135 - 1TET C14 16 4.168 2.861 0.141 - 1TET C15 17 4.173 3.002 0.148 - 1TET C16 18 4.060 3.085 0.159 - 1TET C17 19 3.932 3.021 0.155 - 1TET C18 20 3.921 2.882 0.138 - 1TET C19 21 3.804 3.105 0.164 - 1TET N1 22 3.800 3.209 0.061 - 1TET C20 23 3.790 3.169 0.299 - 1TET C21 24 4.313 2.582 0.320 - 1TET C22 25 4.392 2.632 0.426 - 1TET H1 26 4.144 2.793 0.608 - 1TET H2 27 4.006 2.696 0.418 - 1TET H3 28 3.888 2.656 -0.058 - 1TET H4 29 3.753 2.554 -0.204 - 1TET H5 30 3.685 2.479 -0.069 - 1TET H6 31 3.701 2.391 -0.220 - 1TET H7 32 4.020 2.272 0.058 - 1TET H8 33 4.123 2.353 0.257 - 1TET H9 34 4.263 2.810 0.138 - 1TET H10 35 4.267 3.057 0.151 - 1TET H11 36 4.078 3.190 0.171 - 1TET H12 37 3.819 2.846 0.135 - 1TET H13 38 3.718 3.040 0.148 - 1TET H14 39 3.821 3.304 0.090 - 1TET H15 40 3.826 3.102 0.378 - 1TET H16 41 3.686 3.193 0.319 - 1TET H17 42 3.848 3.261 0.307 - 1TET H18 43 4.353 2.519 0.241 - 1TET H19 44 4.500 2.619 0.422 - 2TET C23 45 3.760 3.192 -0.067 - 2TET O3 46 3.731 3.079 -0.102 - 2TET C24 47 3.752 3.312 -0.157 - 2TET C25 48 3.681 3.300 -0.277 - 2TET C26 49 3.671 3.404 -0.366 - 2TET C27 50 3.741 3.525 -0.336 - 2TET C28 51 3.729 3.648 -0.411 - 2TET C29 52 3.840 3.714 -0.472 - 2TET C30 53 3.816 3.847 -0.527 - 2TET C31 54 3.689 3.899 -0.534 - 2TET O4 55 3.668 4.023 -0.592 - 2TET C32 56 3.540 4.072 -0.630 - 2TET C33 57 3.582 3.828 -0.480 - 2TET C34 58 3.604 3.702 -0.425 - 2TET C35 59 3.980 3.673 -0.457 - 2TET C36 60 4.005 3.534 -0.467 - 2TET C37 61 4.135 3.489 -0.460 - 2TET C38 62 4.242 3.577 -0.437 - 2TET C39 63 4.221 3.709 -0.425 - 2TET C40 64 4.087 3.758 -0.441 - 2TET C41 65 4.336 3.804 -0.401 - 2TET N2 66 4.298 3.904 -0.300 - 2TET C42 67 4.375 3.871 -0.532 - 2TET C43 68 3.818 3.530 -0.217 - 2TET C44 69 3.825 3.428 -0.133 - 2TET H20 70 3.619 3.213 -0.292 - 2TET H21 71 3.610 3.392 -0.453 - 2TET H22 72 3.885 3.919 -0.568 - 2TET H23 73 3.546 4.175 -0.667 - 2TET H24 74 3.474 4.063 -0.545 - 2TET H25 75 3.491 4.009 -0.706 - 2TET H26 76 3.478 3.859 -0.484 - 2TET H27 77 3.515 3.652 -0.387 - 2TET H28 78 3.921 3.469 -0.493 - 2TET H29 79 4.154 3.384 -0.475 - 2TET H30 80 4.341 3.536 -0.423 - 2TET H31 81 4.068 3.865 -0.445 - 2TET H32 82 4.417 3.744 -0.359 - 2TET H33 83 4.204 3.894 -0.263 - 2TET H34 84 4.446 3.951 -0.512 - 2TET H35 85 4.284 3.906 -0.582 - 2TET H36 86 4.428 3.797 -0.594 - 2TET H37 87 3.874 3.623 -0.206 - 2TET H38 88 3.898 3.430 -0.052 - 3TET C45 89 4.383 3.954 -0.203 - 3TET O5 90 4.504 3.948 -0.230 - 3TET C46 91 4.338 3.994 -0.073 - 3TET C47 92 4.427 4.036 0.029 - 3TET C48 93 4.380 4.070 0.156 - 3TET C49 94 4.241 4.083 0.190 - 3TET C50 95 4.195 4.121 0.325 - 3TET C51 96 4.128 4.032 0.421 - 3TET C52 97 4.093 4.084 0.547 - 3TET C53 98 4.112 4.217 0.583 - 3TET O6 99 4.082 4.272 0.703 - 3TET C54 100 3.995 4.200 0.796 - 3TET C55 101 4.171 4.300 0.490 - 3TET C56 102 4.217 4.255 0.362 - 3TET C57 103 4.112 3.891 0.392 - 3TET C58 104 4.220 3.813 0.349 - 3TET C59 105 4.206 3.674 0.327 - 3TET C60 106 4.079 3.616 0.350 - 3TET C61 107 3.970 3.694 0.401 - 3TET C62 108 3.988 3.832 0.419 - 3TET C63 109 3.837 3.626 0.431 - 3TET N3 110 3.741 3.672 0.333 - 3TET C64 111 3.786 3.648 0.572 - 3TET C65 112 4.153 4.042 0.090 - 3TET C66 113 4.204 3.998 -0.038 - 3TET H39 114 4.533 4.043 0.010 - 3TET H40 115 4.455 4.096 0.232 - 3TET H41 116 4.046 4.015 0.617 - 3TET H42 117 4.031 4.097 0.805 - 3TET H43 118 3.890 4.210 0.766 - 3TET H44 119 4.002 4.240 0.898 - 3TET H45 120 4.186 4.403 0.520 - 3TET H46 121 4.268 4.331 0.304 - 3TET H47 122 4.315 3.858 0.321 - 3TET H48 123 4.280 3.609 0.282 - 3TET H49 124 4.068 3.508 0.337 - 3TET H50 125 3.908 3.896 0.455 - 3TET H51 126 3.849 3.517 0.420 - 3TET H52 127 3.674 3.745 0.360 - 3TET H53 128 3.701 3.583 0.592 - 3TET H54 129 3.767 3.756 0.574 - 3TET H55 130 3.868 3.634 0.643 - 3TET H56 131 4.045 4.028 0.102 - 3TET H57 132 4.126 3.970 -0.109 - 4TET C67 133 3.703 3.607 0.216 - 4TET O7 134 3.762 3.506 0.184 - 4TET C68 135 3.594 3.661 0.128 - 4TET C69 136 3.535 3.784 0.159 - 4TET C70 137 3.433 3.838 0.082 - 4TET C71 138 3.390 3.775 -0.035 - 4TET C72 139 3.289 3.838 -0.119 - 4TET C73 140 3.294 3.973 -0.163 - 4TET C74 141 3.183 4.022 -0.237 - 4TET C75 142 3.077 3.943 -0.277 - 4TET O8 143 2.968 3.988 -0.351 - 4TET C76 144 2.956 3.930 -0.482 - 4TET C77 145 3.078 3.809 -0.237 - 4TET C78 146 3.182 3.758 -0.157 - 4TET C79 147 3.413 4.063 -0.147 - 4TET C80 148 3.395 4.194 -0.099 - 4TET C81 149 3.503 4.277 -0.080 - 4TET C82 150 3.627 4.230 -0.108 - 4TET C83 151 3.650 4.097 -0.154 - 4TET C84 152 3.544 4.013 -0.181 - 4TET C85 153 3.794 4.060 -0.179 - 4TET N4 154 3.822 4.094 -0.311 - 4TET C86 155 3.822 3.911 -0.155 - 4TET C87 156 3.439 3.652 -0.069 - 4TET C88 157 3.544 3.596 0.013 - 4TET H58 158 3.563 3.838 0.250 - 4TET H59 159 3.391 3.935 0.106 - 4TET H60 160 3.169 4.127 -0.263 - 4TET H61 161 3.003 3.831 -0.489 - 4TET H62 162 3.003 3.995 -0.556 - 4TET H63 163 2.849 3.918 -0.502 - 4TET H64 164 2.992 3.751 -0.267 - 4TET H65 165 3.179 3.656 -0.122 - 4TET H66 166 3.296 4.235 -0.077 - 4TET H67 167 3.491 4.380 -0.048 - 4TET H68 168 3.716 4.291 -0.099 - 4TET H69 169 3.552 3.915 -0.225 - 4TET H70 170 3.854 4.119 -0.108 - 4TET H71 171 3.757 4.062 -0.383 - 4TET H72 172 3.918 3.876 -0.193 - 4TET H73 173 3.753 3.856 -0.219 - 4TET H74 174 3.813 3.879 -0.051 - 4TET H75 175 3.410 3.599 -0.159 - 4TET H76 176 3.587 3.501 -0.020 - 5CAP C89 177 4.458 2.968 0.770 - 5CAP O9 178 4.367 2.884 0.694 - 5CAP H77 179 4.393 3.039 0.824 - 5CAP H78 180 4.534 3.014 0.707 - 5CAP H79 181 4.509 2.913 0.849 - 6CAP C90 182 4.168 4.187 -0.540 - 6CAP C91 183 4.031 4.245 -0.568 - 6CAP C92 184 3.986 4.230 -0.718 - 6CAP C93 185 4.017 4.396 -0.530 - 6CAP O10 186 3.933 4.166 -0.492 - 6CAP C94 187 3.937 4.151 -0.358 - 6CAP O11 188 4.029 4.181 -0.283 - 6CAP H80 189 4.209 4.227 -0.447 - 6CAP H81 190 4.233 4.210 -0.625 - 6CAP H82 191 4.165 4.077 -0.530 - 6CAP H83 192 4.012 4.130 -0.752 - 6CAP H84 193 4.046 4.297 -0.780 - 6CAP H85 194 3.879 4.241 -0.733 - 6CAP H86 195 4.106 4.454 -0.560 - 6CAP H87 196 3.932 4.447 -0.576 - 6CAP H88 197 4.017 4.407 -0.421 - 4.31917 4.31917 4.31917 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204200.0 - 197 - 1TET C1 1 4.295 2.871 0.750 - 1TET O1 2 4.204 2.911 0.822 - 1TET C2 3 4.268 2.841 0.608 - 1TET C3 4 4.374 2.813 0.522 - 1TET C4 5 4.351 2.778 0.395 - 1TET C5 6 4.222 2.782 0.336 - 1TET C6 7 4.199 2.757 0.190 - 1TET C7 8 4.110 2.835 0.106 - 1TET C8 9 4.083 2.783 -0.025 - 1TET C9 10 4.140 2.666 -0.070 - 1TET O2 11 4.096 2.639 -0.197 - 1TET C10 12 4.191 2.556 -0.267 - 1TET C11 13 4.222 2.588 0.012 - 1TET C12 14 4.243 2.630 0.146 - 1TET C13 15 4.047 2.955 0.153 - 1TET C14 16 4.117 3.049 0.230 - 1TET C15 17 4.053 3.165 0.270 - 1TET C16 18 3.919 3.187 0.239 - 1TET C17 19 3.849 3.098 0.165 - 1TET C18 20 3.910 2.981 0.118 - 1TET C19 21 3.699 3.117 0.138 - 1TET N1 22 3.688 3.208 0.028 - 1TET C20 23 3.619 3.172 0.260 - 1TET C21 24 4.114 2.819 0.421 - 1TET C22 25 4.139 2.844 0.559 - 1TET H1 26 4.475 2.809 0.562 - 1TET H2 27 4.438 2.750 0.335 - 1TET H3 28 4.023 2.849 -0.085 - 1TET H4 29 4.174 2.562 -0.375 - 1TET H5 30 4.182 2.452 -0.232 - 1TET H6 31 4.295 2.590 -0.253 - 1TET H7 32 4.267 2.496 -0.024 - 1TET H8 33 4.310 2.569 0.206 - 1TET H9 34 4.221 3.031 0.255 - 1TET H10 35 4.104 3.244 0.324 - 1TET H11 36 3.873 3.280 0.270 - 1TET H12 37 3.857 2.905 0.061 - 1TET H13 38 3.659 3.018 0.116 - 1TET H14 39 3.753 3.285 0.013 - 1TET H15 40 3.613 3.107 0.349 - 1TET H16 41 3.515 3.175 0.227 - 1TET H17 42 3.650 3.274 0.287 - 1TET H18 43 4.014 2.826 0.382 - 1TET H19 44 4.057 2.876 0.623 - 2TET C23 45 3.585 3.194 -0.067 - 2TET O3 46 3.514 3.094 -0.067 - 2TET C24 47 3.578 3.277 -0.191 - 2TET C25 48 3.672 3.378 -0.212 - 2TET C26 49 3.670 3.455 -0.328 - 2TET C27 50 3.580 3.423 -0.431 - 2TET C28 51 3.587 3.507 -0.548 - 2TET C29 52 3.708 3.544 -0.612 - 2TET C30 53 3.700 3.630 -0.724 - 2TET C31 54 3.582 3.681 -0.774 - 2TET O4 55 3.564 3.762 -0.884 - 2TET C32 56 3.662 3.757 -0.985 - 2TET C33 57 3.468 3.649 -0.704 - 2TET C34 58 3.467 3.560 -0.593 - 2TET C35 59 3.845 3.480 -0.585 - 2TET C36 60 3.857 3.344 -0.554 - 2TET C37 61 3.986 3.286 -0.552 - 2TET C38 62 4.102 3.364 -0.563 - 2TET C39 63 4.094 3.501 -0.593 - 2TET C40 64 3.968 3.557 -0.602 - 2TET C41 65 4.224 3.590 -0.605 - 2TET N2 66 4.234 3.671 -0.492 - 2TET C42 67 4.220 3.684 -0.723 - 2TET C43 68 3.479 3.326 -0.407 - 2TET C44 69 3.486 3.255 -0.295 - 2TET H20 70 3.749 3.413 -0.144 - 2TET H21 71 3.745 3.533 -0.330 - 2TET H22 72 3.790 3.651 -0.780 - 2TET H23 73 3.687 3.654 -1.013 - 2TET H24 74 3.750 3.813 -0.953 - 2TET H25 75 3.620 3.802 -1.076 - 2TET H26 76 3.378 3.700 -0.737 - 2TET H27 77 3.373 3.539 -0.542 - 2TET H28 78 3.767 3.286 -0.540 - 2TET H29 79 3.990 3.180 -0.528 - 2TET H30 80 4.197 3.316 -0.542 - 2TET H31 81 3.963 3.664 -0.604 - 2TET H32 82 4.313 3.528 -0.612 - 2TET H33 83 4.151 3.687 -0.435 - 2TET H34 84 4.214 3.632 -0.818 - 2TET H35 85 4.311 3.744 -0.717 - 2TET H36 86 4.136 3.751 -0.703 - 2TET H37 87 3.399 3.314 -0.478 - 2TET H38 88 3.409 3.180 -0.279 - 3TET C45 89 4.349 3.726 -0.435 - 3TET O5 90 4.456 3.710 -0.491 - 3TET C46 91 4.346 3.803 -0.311 - 3TET C47 92 4.463 3.871 -0.262 - 3TET C48 93 4.460 3.942 -0.143 - 3TET C49 94 4.340 3.945 -0.066 - 3TET C50 95 4.335 4.032 0.049 - 3TET C51 96 4.285 3.987 0.172 - 3TET C52 97 4.266 4.074 0.279 - 3TET C53 98 4.305 4.205 0.269 - 3TET O6 99 4.284 4.299 0.362 - 3TET C54 100 4.296 4.261 0.502 - 3TET C55 101 4.361 4.247 0.148 - 3TET C56 102 4.383 4.162 0.045 - 3TET C57 103 4.237 3.847 0.197 - 3TET C58 104 4.329 3.745 0.179 - 3TET C59 105 4.281 3.614 0.207 - 3TET C60 106 4.148 3.584 0.253 - 3TET C61 107 4.062 3.690 0.267 - 3TET C62 108 4.105 3.819 0.245 - 3TET C63 109 3.921 3.654 0.305 - 3TET N3 110 3.835 3.706 0.201 - 3TET C64 111 3.894 3.705 0.448 - 3TET C65 112 4.225 3.878 -0.114 - 3TET C66 113 4.225 3.815 -0.235 - 3TET H39 114 4.556 3.870 -0.316 - 3TET H40 115 4.551 3.981 -0.097 - 3TET H41 116 4.217 4.044 0.371 - 3TET H42 117 4.378 4.195 0.531 - 3TET H43 118 4.207 4.205 0.536 - 3TET H44 119 4.295 4.353 0.560 - 3TET H45 120 4.386 4.352 0.141 - 3TET H46 121 4.422 4.196 -0.051 - 3TET H47 122 4.429 3.771 0.146 - 3TET H48 123 4.350 3.532 0.194 - 3TET H49 124 4.117 3.483 0.278 - 3TET H50 125 4.040 3.906 0.254 - 3TET H51 126 3.912 3.545 0.306 - 3TET H52 127 3.808 3.805 0.207 - 3TET H53 128 3.948 3.649 0.525 - 3TET H54 129 3.788 3.699 0.472 - 3TET H55 130 3.932 3.808 0.455 - 3TET H56 131 4.137 3.896 -0.053 - 3TET H57 132 4.142 3.759 -0.277 - 4TET C67 133 3.790 3.636 0.096 - 4TET O7 134 3.797 3.515 0.090 - 4TET C68 135 3.716 3.711 -0.010 - 4TET C69 136 3.611 3.663 -0.088 - 4TET C70 137 3.552 3.742 -0.194 - 4TET C71 138 3.593 3.873 -0.219 - 4TET C72 139 3.529 3.962 -0.326 - 4TET C73 140 3.502 4.100 -0.303 - 4TET C74 141 3.449 4.173 -0.413 - 4TET C75 142 3.428 4.116 -0.536 - 4TET O8 143 3.383 4.186 -0.645 - 4TET C76 144 3.388 4.331 -0.643 - 4TET C77 145 3.468 3.987 -0.558 - 4TET C78 146 3.522 3.909 -0.457 - 4TET C79 147 3.518 4.173 -0.173 - 4TET C80 148 3.580 4.299 -0.176 - 4TET C81 149 3.583 4.377 -0.056 - 4TET C82 150 3.539 4.324 0.068 - 4TET C83 151 3.475 4.196 0.064 - 4TET C84 152 3.464 4.129 -0.055 - 4TET C85 153 3.425 4.145 0.193 - 4TET N4 154 3.496 4.023 0.223 - 4TET C86 155 3.278 4.116 0.193 - 4TET C87 156 3.695 3.924 -0.136 - 4TET C88 157 3.753 3.843 -0.035 - 4TET H58 158 3.571 3.566 -0.058 - 4TET H59 159 3.471 3.696 -0.250 - 4TET H60 160 3.432 4.278 -0.389 - 4TET H61 161 3.321 4.363 -0.724 - 4TET H62 162 3.492 4.362 -0.656 - 4TET H63 163 3.357 4.382 -0.552 - 4TET H64 164 3.459 3.941 -0.656 - 4TET H65 165 3.558 3.809 -0.481 - 4TET H66 166 3.620 4.340 -0.267 - 4TET H67 167 3.627 4.477 -0.058 - 4TET H68 168 3.562 4.378 0.159 - 4TET H69 169 3.409 4.036 -0.058 - 4TET H70 170 3.438 4.222 0.270 - 4TET H71 171 3.510 3.956 0.147 - 4TET H72 172 3.253 4.081 0.294 - 4TET H73 173 3.254 4.040 0.117 - 4TET H74 174 3.222 4.207 0.176 - 4TET H75 175 3.732 4.026 -0.133 - 4TET H76 176 3.831 3.887 0.028 - 5CAP C89 177 4.441 2.862 0.932 - 5CAP O9 178 4.421 2.859 0.792 - 5CAP H77 179 4.382 2.785 0.982 - 5CAP H78 180 4.419 2.961 0.975 - 5CAP H79 181 4.546 2.852 0.963 - 6CAP C90 182 3.729 4.083 0.593 - 6CAP C91 183 3.728 4.167 0.466 - 6CAP C92 184 3.865 4.159 0.404 - 6CAP C93 185 3.709 4.314 0.501 - 6CAP O10 186 3.617 4.147 0.378 - 6CAP C94 187 3.603 4.028 0.311 - 6CAP O11 188 3.675 3.931 0.309 - 6CAP H80 189 3.820 4.092 0.653 - 6CAP H81 190 3.721 3.979 0.561 - 6CAP H82 191 3.640 4.107 0.652 - 6CAP H83 192 3.901 4.056 0.390 - 6CAP H84 193 3.934 4.199 0.480 - 6CAP H85 194 3.874 4.215 0.311 - 6CAP H86 195 3.711 4.380 0.415 - 6CAP H87 196 3.615 4.335 0.554 - 6CAP H88 197 3.786 4.344 0.572 - 4.32766 4.32766 4.32766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204600.0 - 197 - 1TET C1 1 4.538 3.073 0.518 - 1TET O1 2 4.500 3.152 0.607 - 1TET C2 3 4.437 2.986 0.453 - 1TET C3 4 4.302 2.996 0.477 - 1TET C4 5 4.213 2.907 0.416 - 1TET C5 6 4.251 2.807 0.331 - 1TET C6 7 4.157 2.714 0.272 - 1TET C7 8 4.055 2.757 0.185 - 1TET C8 9 3.974 2.660 0.122 - 1TET C9 10 3.988 2.524 0.137 - 1TET O2 11 3.903 2.439 0.073 - 1TET C10 12 3.933 2.295 0.070 - 1TET C11 13 4.095 2.482 0.218 - 1TET C12 14 4.174 2.574 0.291 - 1TET C13 15 4.032 2.896 0.143 - 1TET C14 16 4.135 2.979 0.096 - 1TET C15 17 4.115 3.115 0.064 - 1TET C16 18 3.989 3.171 0.066 - 1TET C17 19 3.873 3.091 0.096 - 1TET C18 20 3.901 2.952 0.131 - 1TET C19 21 3.729 3.143 0.117 - 1TET N1 22 3.691 3.225 -0.002 - 1TET C20 23 3.708 3.229 0.240 - 1TET C21 24 4.385 2.800 0.303 - 1TET C22 25 4.477 2.891 0.354 - 1TET H1 26 4.265 3.072 0.544 - 1TET H2 27 4.108 2.916 0.440 - 1TET H3 28 3.888 2.689 0.063 - 1TET H4 29 3.908 2.242 0.162 - 1TET H5 30 4.039 2.278 0.048 - 1TET H6 31 3.869 2.252 -0.007 - 1TET H7 32 4.117 2.377 0.235 - 1TET H8 33 4.253 2.542 0.359 - 1TET H9 34 4.231 2.930 0.079 - 1TET H10 35 4.199 3.174 0.030 - 1TET H11 36 3.971 3.276 0.039 - 1TET H12 37 3.823 2.882 0.161 - 1TET H13 38 3.650 3.067 0.120 - 1TET H14 39 3.699 3.325 0.008 - 1TET H15 40 3.623 3.296 0.221 - 1TET H16 41 3.803 3.277 0.264 - 1TET H17 42 3.685 3.161 0.322 - 1TET H18 43 4.424 2.726 0.234 - 1TET H19 44 4.581 2.899 0.323 - 2TET C23 45 3.660 3.168 -0.121 - 2TET O3 46 3.648 3.046 -0.136 - 2TET C24 47 3.648 3.256 -0.241 - 2TET C25 48 3.585 3.201 -0.352 - 2TET C26 49 3.579 3.276 -0.474 - 2TET C27 50 3.610 3.415 -0.466 - 2TET C28 51 3.611 3.502 -0.587 - 2TET C29 52 3.722 3.548 -0.658 - 2TET C30 53 3.704 3.620 -0.776 - 2TET C31 54 3.577 3.661 -0.814 - 2TET O4 55 3.548 3.734 -0.927 - 2TET C32 56 3.644 3.754 -1.028 - 2TET C33 57 3.464 3.621 -0.740 - 2TET C34 58 3.483 3.537 -0.630 - 2TET C35 59 3.859 3.518 -0.612 - 2TET C36 60 3.900 3.387 -0.595 - 2TET C37 61 4.032 3.348 -0.570 - 2TET C38 62 4.129 3.445 -0.571 - 2TET C39 63 4.092 3.581 -0.587 - 2TET C40 64 3.957 3.614 -0.613 - 2TET C41 65 4.201 3.686 -0.582 - 2TET N2 66 4.186 3.771 -0.469 - 2TET C42 67 4.204 3.767 -0.715 - 2TET C43 68 3.674 3.465 -0.350 - 2TET C44 69 3.697 3.384 -0.239 - 2TET H20 70 3.541 3.102 -0.354 - 2TET H21 71 3.539 3.233 -0.565 - 2TET H22 72 3.794 3.642 -0.833 - 2TET H23 73 3.733 3.804 -0.988 - 2TET H24 74 3.603 3.810 -1.113 - 2TET H25 75 3.681 3.658 -1.068 - 2TET H26 76 3.366 3.653 -0.776 - 2TET H27 77 3.397 3.496 -0.578 - 2TET H28 78 3.828 3.310 -0.619 - 2TET H29 79 4.061 3.245 -0.552 - 2TET H30 80 4.232 3.416 -0.554 - 2TET H31 81 3.929 3.717 -0.636 - 2TET H32 82 4.294 3.629 -0.575 - 2TET H33 83 4.099 3.761 -0.415 - 2TET H34 84 4.233 3.691 -0.788 - 2TET H35 85 4.282 3.844 -0.722 - 2TET H36 86 4.110 3.818 -0.738 - 2TET H37 87 3.711 3.567 -0.356 - 2TET H38 88 3.751 3.429 -0.157 - 3TET C45 89 4.293 3.845 -0.416 - 3TET O5 90 4.402 3.852 -0.473 - 3TET C46 91 4.270 3.915 -0.284 - 3TET C47 92 4.147 3.900 -0.211 - 3TET C48 93 4.139 3.949 -0.082 - 3TET C49 94 4.243 4.020 -0.025 - 3TET C50 95 4.242 4.074 0.116 - 3TET C51 96 4.197 4.006 0.234 - 3TET C52 97 4.208 4.070 0.361 - 3TET C53 98 4.272 4.193 0.377 - 3TET O6 99 4.309 4.247 0.498 - 3TET C54 100 4.352 4.153 0.597 - 3TET C55 101 4.305 4.264 0.258 - 3TET C56 102 4.291 4.205 0.134 - 3TET C57 103 4.168 3.853 0.237 - 3TET C58 104 4.269 3.756 0.207 - 3TET C59 105 4.240 3.621 0.210 - 3TET C60 106 4.115 3.572 0.247 - 3TET C61 107 4.014 3.664 0.277 - 3TET C62 108 4.044 3.803 0.276 - 3TET C63 109 3.878 3.613 0.303 - 3TET N3 110 3.772 3.679 0.228 - 3TET C64 111 3.842 3.626 0.448 - 3TET C65 112 4.364 4.024 -0.094 - 3TET C66 113 4.373 3.985 -0.227 - 3TET H39 114 4.056 3.858 -0.253 - 3TET H40 115 4.049 3.941 -0.023 - 3TET H41 116 4.167 4.022 0.449 - 3TET H42 117 4.441 4.197 0.645 - 3TET H43 118 4.384 4.053 0.565 - 3TET H44 119 4.280 4.139 0.677 - 3TET H45 120 4.349 4.362 0.269 - 3TET H46 121 4.326 4.259 0.046 - 3TET H47 122 4.366 3.792 0.175 - 3TET H48 123 4.322 3.554 0.188 - 3TET H49 124 4.096 3.467 0.268 - 3TET H50 125 3.955 3.864 0.287 - 3TET H51 126 3.882 3.506 0.281 - 3TET H52 127 3.765 3.778 0.248 - 3TET H53 128 3.924 3.595 0.513 - 3TET H54 129 3.754 3.561 0.459 - 3TET H55 130 3.805 3.726 0.470 - 3TET H56 131 4.453 4.068 -0.050 - 3TET H57 132 4.469 3.995 -0.278 - 4TET C67 133 3.710 3.627 0.112 - 4TET O7 134 3.726 3.505 0.081 - 4TET C68 135 3.667 3.722 0.006 - 4TET C69 136 3.569 3.669 -0.074 - 4TET C70 137 3.517 3.749 -0.178 - 4TET C71 138 3.558 3.882 -0.192 - 4TET C72 139 3.497 3.963 -0.304 - 4TET C73 140 3.479 4.101 -0.298 - 4TET C74 141 3.437 4.166 -0.415 - 4TET C75 142 3.415 4.102 -0.536 - 4TET O8 143 3.394 4.184 -0.645 - 4TET C76 144 3.405 4.122 -0.778 - 4TET C77 145 3.429 3.966 -0.541 - 4TET C78 146 3.476 3.895 -0.428 - 4TET C79 147 3.509 4.186 -0.183 - 4TET C80 148 3.591 4.291 -0.191 - 4TET C81 149 3.626 4.375 -0.088 - 4TET C82 150 3.576 4.344 0.041 - 4TET C83 151 3.497 4.226 0.061 - 4TET C84 152 3.464 4.153 -0.053 - 4TET C85 153 3.470 4.182 0.205 - 4TET N4 154 3.551 4.065 0.227 - 4TET C86 155 3.323 4.146 0.215 - 4TET C87 156 3.661 3.936 -0.110 - 4TET C88 157 3.714 3.854 -0.007 - 4TET H58 158 3.516 3.576 -0.058 - 4TET H59 159 3.436 3.708 -0.238 - 4TET H60 160 3.432 4.275 -0.414 - 4TET H61 161 3.499 4.065 -0.791 - 4TET H62 162 3.404 4.204 -0.849 - 4TET H63 163 3.322 4.054 -0.791 - 4TET H64 164 3.408 3.909 -0.631 - 4TET H65 165 3.499 3.790 -0.435 - 4TET H66 166 3.631 4.312 -0.290 - 4TET H67 167 3.681 4.466 -0.111 - 4TET H68 168 3.600 4.408 0.125 - 4TET H69 169 3.416 4.057 -0.042 - 4TET H70 170 3.494 4.261 0.277 - 4TET H71 171 3.561 4.003 0.146 - 4TET H72 172 3.309 4.065 0.143 - 4TET H73 173 3.252 4.227 0.198 - 4TET H74 174 3.299 4.099 0.312 - 4TET H75 175 3.703 4.035 -0.117 - 4TET H76 176 3.783 3.892 0.069 - 5CAP C89 177 4.766 3.141 0.527 - 5CAP O9 178 4.664 3.068 0.469 - 5CAP H77 179 4.860 3.087 0.512 - 5CAP H78 180 4.748 3.148 0.634 - 5CAP H79 181 4.765 3.240 0.480 - 6CAP C90 182 3.701 4.259 0.626 - 6CAP C91 183 3.724 4.124 0.551 - 6CAP C92 184 3.680 4.000 0.634 - 6CAP C93 185 3.875 4.102 0.532 - 6CAP O10 186 3.648 4.141 0.429 - 6CAP C94 187 3.636 4.049 0.332 - 6CAP O11 188 3.699 3.944 0.325 - 6CAP H80 189 3.742 4.347 0.577 - 6CAP H81 190 3.752 4.250 0.723 - 6CAP H82 191 3.598 4.286 0.652 - 6CAP H83 192 3.571 4.002 0.635 - 6CAP H84 193 3.723 4.002 0.735 - 6CAP H85 194 3.722 3.911 0.584 - 6CAP H86 195 3.898 4.034 0.450 - 6CAP H87 196 3.922 4.197 0.507 - 6CAP H88 197 3.924 4.077 0.627 - 4.33841 4.33841 4.33841 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204800.0 - 197 - 1TET C1 1 3.865 2.905 0.735 - 1TET O1 2 3.760 2.853 0.756 - 1TET C2 3 3.942 2.860 0.612 - 1TET C3 4 3.907 2.752 0.540 - 1TET C4 5 3.984 2.701 0.439 - 1TET C5 6 4.105 2.765 0.401 - 1TET C6 7 4.181 2.721 0.283 - 1TET C7 8 4.203 2.808 0.173 - 1TET C8 9 4.268 2.756 0.060 - 1TET C9 10 4.320 2.630 0.047 - 1TET O2 11 4.375 2.576 -0.060 - 1TET C10 12 4.354 2.632 -0.190 - 1TET C11 13 4.300 2.549 0.161 - 1TET C12 14 4.225 2.589 0.276 - 1TET C13 15 4.152 2.945 0.162 - 1TET C14 16 4.240 3.050 0.147 - 1TET C15 17 4.197 3.181 0.131 - 1TET C16 18 4.063 3.204 0.117 - 1TET C17 19 3.970 3.100 0.134 - 1TET C18 20 4.012 2.970 0.160 - 1TET C19 21 3.821 3.112 0.106 - 1TET N1 22 3.785 3.186 -0.010 - 1TET C20 23 3.751 3.165 0.231 - 1TET C21 24 4.144 2.876 0.480 - 1TET C22 25 4.062 2.924 0.584 - 1TET H1 26 3.815 2.700 0.562 - 1TET H2 27 3.952 2.614 0.384 - 1TET H3 28 4.278 2.826 -0.023 - 1TET H4 29 4.247 2.650 -0.202 - 1TET H5 30 4.394 2.559 -0.262 - 1TET H6 31 4.415 2.722 -0.207 - 1TET H7 32 4.343 2.449 0.167 - 1TET H8 33 4.220 2.522 0.362 - 1TET H9 34 4.348 3.038 0.149 - 1TET H10 35 4.263 3.264 0.108 - 1TET H11 36 4.030 3.303 0.087 - 1TET H12 37 3.941 2.890 0.177 - 1TET H13 38 3.793 3.007 0.096 - 1TET H14 39 3.807 3.286 -0.010 - 1TET H15 40 3.779 3.267 0.255 - 1TET H16 41 3.774 3.105 0.320 - 1TET H17 42 3.644 3.157 0.216 - 1TET H18 43 4.238 2.925 0.456 - 1TET H19 44 4.097 3.005 0.647 - 2TET C23 45 3.733 3.137 -0.130 - 2TET O3 46 3.721 3.016 -0.137 - 2TET C24 47 3.690 3.237 -0.233 - 2TET C25 48 3.738 3.365 -0.243 - 2TET C26 49 3.709 3.444 -0.352 - 2TET C27 50 3.624 3.393 -0.453 - 2TET C28 51 3.585 3.474 -0.565 - 2TET C29 52 3.683 3.546 -0.640 - 2TET C30 53 3.637 3.626 -0.742 - 2TET C31 54 3.502 3.638 -0.781 - 2TET O4 55 3.471 3.726 -0.882 - 2TET C32 56 3.330 3.743 -0.914 - 2TET C33 57 3.407 3.566 -0.709 - 2TET C34 58 3.445 3.482 -0.600 - 2TET C35 59 3.829 3.540 -0.626 - 2TET C36 60 3.893 3.424 -0.605 - 2TET C37 61 4.036 3.410 -0.590 - 2TET C38 62 4.110 3.527 -0.589 - 2TET C39 63 4.051 3.649 -0.613 - 2TET C40 64 3.913 3.653 -0.638 - 2TET C41 65 4.147 3.768 -0.613 - 2TET N2 66 4.171 3.814 -0.474 - 2TET C42 67 4.093 3.882 -0.709 - 2TET C43 68 3.567 3.265 -0.438 - 2TET C44 69 3.590 3.194 -0.324 - 2TET H20 70 3.818 3.389 -0.174 - 2TET H21 71 3.757 3.541 -0.365 - 2TET H22 72 3.710 3.684 -0.797 - 2TET H23 73 3.290 3.652 -0.958 - 2TET H24 74 3.316 3.830 -0.979 - 2TET H25 75 3.278 3.767 -0.820 - 2TET H26 76 3.300 3.574 -0.723 - 2TET H27 77 3.365 3.433 -0.544 - 2TET H28 78 3.837 3.332 -0.618 - 2TET H29 79 4.079 3.311 -0.578 - 2TET H30 80 4.216 3.526 -0.569 - 2TET H31 81 3.860 3.747 -0.653 - 2TET H32 82 4.241 3.726 -0.647 - 2TET H33 83 4.101 3.800 -0.400 - 2TET H34 84 4.180 3.941 -0.740 - 2TET H35 85 4.019 3.948 -0.662 - 2TET H36 86 4.047 3.843 -0.800 - 2TET H37 87 3.495 3.218 -0.504 - 2TET H38 88 3.548 3.094 -0.317 - 3TET C45 89 4.271 3.897 -0.433 - 3TET O5 90 4.353 3.926 -0.522 - 3TET C46 91 4.290 3.946 -0.293 - 3TET C47 92 4.189 3.923 -0.192 - 3TET C48 93 4.208 3.953 -0.053 - 3TET C49 94 4.331 4.012 -0.008 - 3TET C50 95 4.352 4.047 0.136 - 3TET C51 96 4.310 3.961 0.241 - 3TET C52 97 4.325 3.995 0.378 - 3TET C53 98 4.377 4.124 0.412 - 3TET O6 99 4.389 4.169 0.541 - 3TET C54 100 4.395 4.081 0.652 - 3TET C55 101 4.412 4.207 0.306 - 3TET C56 102 4.404 4.173 0.171 - 3TET C57 103 4.262 3.821 0.217 - 3TET C58 104 4.353 3.731 0.163 - 3TET C59 105 4.319 3.597 0.147 - 3TET C60 106 4.190 3.552 0.192 - 3TET C61 107 4.096 3.643 0.239 - 3TET C62 108 4.134 3.775 0.249 - 3TET C63 109 3.949 3.602 0.276 - 3TET N3 110 3.873 3.668 0.176 - 3TET C64 111 3.900 3.664 0.407 - 3TET C65 112 4.433 4.031 -0.113 - 3TET C66 113 4.413 4.000 -0.243 - 3TET H39 114 4.089 3.894 -0.221 - 3TET H40 115 4.126 3.950 0.018 - 3TET H41 116 4.301 3.921 0.453 - 3TET H42 117 4.414 4.139 0.743 - 3TET H43 118 4.472 4.003 0.640 - 3TET H44 119 4.298 4.030 0.659 - 3TET H45 120 4.451 4.306 0.326 - 3TET H46 121 4.426 4.248 0.096 - 3TET H47 122 4.449 3.771 0.131 - 3TET H48 123 4.391 3.529 0.102 - 3TET H49 124 4.157 3.449 0.204 - 3TET H50 125 4.062 3.848 0.280 - 3TET H51 126 3.943 3.493 0.277 - 3TET H52 127 3.855 3.768 0.184 - 3TET H53 128 3.798 3.629 0.420 - 3TET H54 129 3.906 3.773 0.405 - 3TET H55 130 3.957 3.627 0.492 - 3TET H56 131 4.529 4.077 -0.092 - 3TET H57 132 4.489 4.021 -0.318 - 4TET C67 133 3.816 3.607 0.066 - 4TET O7 134 3.840 3.488 0.051 - 4TET C68 135 3.744 3.687 -0.031 - 4TET C69 136 3.625 3.632 -0.087 - 4TET C70 137 3.551 3.713 -0.170 - 4TET C71 138 3.580 3.850 -0.201 - 4TET C72 139 3.498 3.923 -0.308 - 4TET C73 140 3.458 4.063 -0.294 - 4TET C74 141 3.388 4.119 -0.401 - 4TET C75 142 3.352 4.045 -0.516 - 4TET O8 143 3.297 4.119 -0.617 - 4TET C76 144 3.285 4.054 -0.750 - 4TET C77 145 3.382 3.910 -0.522 - 4TET C78 146 3.453 3.851 -0.419 - 4TET C79 147 3.496 4.155 -0.179 - 4TET C80 148 3.550 4.282 -0.203 - 4TET C81 149 3.594 4.359 -0.094 - 4TET C82 150 3.573 4.318 0.035 - 4TET C83 151 3.528 4.188 0.059 - 4TET C84 152 3.487 4.112 -0.049 - 4TET C85 153 3.519 4.145 0.201 - 4TET N4 154 3.622 4.039 0.219 - 4TET C86 155 3.385 4.086 0.245 - 4TET C87 156 3.693 3.903 -0.137 - 4TET C88 157 3.774 3.821 -0.050 - 4TET H58 158 3.599 3.529 -0.067 - 4TET H59 159 3.463 3.664 -0.210 - 4TET H60 160 3.359 4.223 -0.389 - 4TET H61 161 3.206 3.979 -0.754 - 4TET H62 162 3.379 4.003 -0.775 - 4TET H63 163 3.260 4.130 -0.825 - 4TET H64 164 3.357 3.842 -0.602 - 4TET H65 165 3.471 3.745 -0.436 - 4TET H66 166 3.557 4.316 -0.305 - 4TET H67 167 3.644 4.454 -0.115 - 4TET H68 168 3.599 4.382 0.119 - 4TET H69 169 3.450 4.010 -0.037 - 4TET H70 170 3.528 4.231 0.268 - 4TET H71 171 3.611 3.956 0.160 - 4TET H72 172 3.379 4.086 0.355 - 4TET H73 173 3.370 3.984 0.209 - 4TET H74 174 3.311 4.157 0.206 - 4TET H75 175 3.720 4.005 -0.162 - 4TET H76 176 3.859 3.870 -0.002 - 5CAP C89 177 3.873 2.988 0.947 - 5CAP O9 178 3.917 2.999 0.811 - 5CAP H77 179 3.927 3.066 1.002 - 5CAP H78 180 3.888 2.891 0.993 - 5CAP H79 181 3.767 3.013 0.952 - 6CAP C90 182 3.895 4.360 0.434 - 6CAP C91 183 3.918 4.216 0.370 - 6CAP C92 184 3.955 4.123 0.480 - 6CAP C93 185 4.031 4.221 0.264 - 6CAP O10 186 3.785 4.189 0.317 - 6CAP C94 187 3.752 4.064 0.262 - 6CAP O11 188 3.826 3.975 0.237 - 6CAP H80 189 3.818 4.350 0.511 - 6CAP H81 190 3.858 4.427 0.357 - 6CAP H82 191 3.986 4.395 0.484 - 6CAP H83 192 4.040 4.156 0.540 - 6CAP H84 193 3.984 4.025 0.440 - 6CAP H85 194 3.863 4.110 0.539 - 6CAP H86 195 4.122 4.272 0.299 - 6CAP H87 196 4.054 4.122 0.224 - 6CAP H88 197 3.995 4.282 0.181 - 4.31262 4.31262 4.31262 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 205000.0 - 197 - 1TET C1 1 4.444 2.851 0.719 - 1TET O1 2 4.561 2.805 0.725 - 1TET C2 3 4.364 2.815 0.593 - 1TET C3 4 4.435 2.765 0.482 - 1TET C4 5 4.362 2.726 0.373 - 1TET C5 6 4.218 2.728 0.365 - 1TET C6 7 4.142 2.665 0.246 - 1TET C7 8 4.047 2.738 0.169 - 1TET C8 9 3.979 2.667 0.069 - 1TET C9 10 3.987 2.527 0.057 - 1TET O2 11 3.909 2.463 -0.044 - 1TET C10 12 3.935 2.320 -0.065 - 1TET C11 13 4.082 2.461 0.138 - 1TET C12 14 4.159 2.526 0.229 - 1TET C13 15 4.033 2.887 0.169 - 1TET C14 16 4.137 2.972 0.200 - 1TET C15 17 4.115 3.112 0.209 - 1TET C16 18 3.987 3.169 0.183 - 1TET C17 19 3.885 3.085 0.153 - 1TET C18 20 3.907 2.949 0.147 - 1TET C19 21 3.747 3.140 0.125 - 1TET N1 22 3.748 3.218 -0.001 - 1TET C20 23 3.703 3.229 0.239 - 1TET C21 24 4.155 2.780 0.474 - 1TET C22 25 4.223 2.821 0.593 - 1TET H1 26 4.542 2.751 0.482 - 1TET H2 27 4.414 2.676 0.293 - 1TET H3 28 3.909 2.716 0.003 - 1TET H4 29 3.877 2.292 -0.154 - 1TET H5 30 3.905 2.259 0.020 - 1TET H6 31 4.042 2.305 -0.078 - 1TET H7 32 4.103 2.355 0.142 - 1TET H8 33 4.226 2.471 0.294 - 1TET H9 34 4.235 2.927 0.216 - 1TET H10 35 4.193 3.181 0.240 - 1TET H11 36 3.990 3.277 0.188 - 1TET H12 37 3.827 2.885 0.116 - 1TET H13 38 3.678 3.057 0.109 - 1TET H14 39 3.769 3.317 0.001 - 1TET H15 40 3.690 3.167 0.327 - 1TET H16 41 3.602 3.267 0.221 - 1TET H17 42 3.781 3.300 0.268 - 1TET H18 43 4.049 2.797 0.466 - 1TET H19 44 4.167 2.863 0.676 - 2TET C23 45 3.695 3.169 -0.118 - 2TET O3 46 3.657 3.054 -0.127 - 2TET C24 47 3.676 3.254 -0.241 - 2TET C25 48 3.605 3.217 -0.350 - 2TET C26 49 3.588 3.296 -0.457 - 2TET C27 50 3.635 3.428 -0.463 - 2TET C28 51 3.616 3.506 -0.584 - 2TET C29 52 3.728 3.563 -0.654 - 2TET C30 53 3.703 3.657 -0.761 - 2TET C31 54 3.570 3.690 -0.800 - 2TET O4 55 3.537 3.774 -0.902 - 2TET C32 56 3.623 3.751 -1.017 - 2TET C33 57 3.458 3.614 -0.744 - 2TET C34 58 3.482 3.529 -0.630 - 2TET C35 59 3.872 3.533 -0.623 - 2TET C36 60 3.923 3.400 -0.621 - 2TET C37 61 4.059 3.375 -0.602 - 2TET C38 62 4.147 3.477 -0.596 - 2TET C39 63 4.099 3.613 -0.604 - 2TET C40 64 3.962 3.636 -0.616 - 2TET C41 65 4.200 3.727 -0.596 - 2TET N2 66 4.190 3.789 -0.461 - 2TET C42 67 4.184 3.835 -0.709 - 2TET C43 68 3.708 3.468 -0.354 - 2TET C44 69 3.725 3.388 -0.241 - 2TET H20 70 3.554 3.122 -0.340 - 2TET H21 71 3.525 3.254 -0.534 - 2TET H22 72 3.791 3.698 -0.810 - 2TET H23 73 3.718 3.799 -0.992 - 2TET H24 74 3.584 3.793 -1.111 - 2TET H25 75 3.632 3.644 -1.037 - 2TET H26 76 3.361 3.626 -0.790 - 2TET H27 77 3.397 3.479 -0.584 - 2TET H28 78 3.852 3.319 -0.630 - 2TET H29 79 4.101 3.274 -0.606 - 2TET H30 80 4.253 3.460 -0.596 - 2TET H31 81 3.914 3.734 -0.617 - 2TET H32 82 4.301 3.687 -0.606 - 2TET H33 83 4.120 3.752 -0.397 - 2TET H34 84 4.085 3.879 -0.705 - 2TET H35 85 4.199 3.796 -0.810 - 2TET H36 86 4.258 3.914 -0.693 - 2TET H37 87 3.736 3.573 -0.348 - 2TET H38 88 3.784 3.432 -0.160 - 3TET C45 89 4.290 3.868 -0.402 - 3TET O5 90 4.392 3.884 -0.468 - 3TET C46 91 4.281 3.936 -0.272 - 3TET C47 92 4.392 4.007 -0.223 - 3TET C48 93 4.381 4.060 -0.092 - 3TET C49 94 4.270 4.036 -0.008 - 3TET C50 95 4.273 4.073 0.136 - 3TET C51 96 4.222 3.992 0.242 - 3TET C52 97 4.217 4.048 0.371 - 3TET C53 98 4.256 4.174 0.399 - 3TET O6 99 4.262 4.213 0.536 - 3TET C54 100 4.314 4.340 0.581 - 3TET C55 101 4.313 4.248 0.298 - 3TET C56 102 4.312 4.203 0.168 - 3TET C57 103 4.189 3.852 0.229 - 3TET C58 104 4.279 3.767 0.161 - 3TET C59 105 4.260 3.632 0.155 - 3TET C60 106 4.137 3.574 0.196 - 3TET C61 107 4.036 3.658 0.260 - 3TET C62 108 4.068 3.798 0.278 - 3TET C63 109 3.900 3.603 0.304 - 3TET N3 110 3.795 3.668 0.230 - 3TET C64 111 3.870 3.644 0.454 - 3TET C65 112 4.164 3.962 -0.058 - 3TET C66 113 4.173 3.917 -0.187 - 3TET H39 114 4.484 4.018 -0.280 - 3TET H40 115 4.472 4.109 -0.054 - 3TET H41 116 4.177 3.989 0.452 - 3TET H42 117 4.259 4.417 0.525 - 3TET H43 118 4.421 4.353 0.564 - 3TET H44 119 4.292 4.349 0.688 - 3TET H45 120 4.357 4.343 0.323 - 3TET H46 121 4.353 4.267 0.089 - 3TET H47 122 4.374 3.813 0.135 - 3TET H48 123 4.338 3.568 0.115 - 3TET H49 124 4.138 3.466 0.190 - 3TET H50 125 4.008 3.860 0.344 - 3TET H51 126 3.897 3.494 0.301 - 3TET H52 127 3.786 3.769 0.240 - 3TET H53 128 3.950 3.611 0.520 - 3TET H54 129 3.781 3.589 0.484 - 3TET H55 130 3.848 3.752 0.460 - 3TET H56 131 4.077 3.937 0.002 - 3TET H57 132 4.080 3.872 -0.223 - 4TET C67 133 3.754 3.622 0.105 - 4TET O7 134 3.764 3.501 0.092 - 4TET C68 135 3.703 3.709 0.002 - 4TET C69 136 3.589 3.667 -0.075 - 4TET C70 137 3.537 3.746 -0.179 - 4TET C71 138 3.604 3.867 -0.212 - 4TET C72 139 3.550 3.946 -0.322 - 4TET C73 140 3.499 4.078 -0.301 - 4TET C74 141 3.439 4.145 -0.415 - 4TET C75 142 3.434 4.086 -0.544 - 4TET O8 143 3.397 4.157 -0.653 - 4TET C76 144 3.291 4.245 -0.633 - 4TET C77 145 3.481 3.954 -0.558 - 4TET C78 146 3.540 3.887 -0.449 - 4TET C79 147 3.514 4.148 -0.167 - 4TET C80 148 3.549 4.281 -0.173 - 4TET C81 149 3.551 4.360 -0.055 - 4TET C82 150 3.503 4.302 0.066 - 4TET C83 151 3.469 4.169 0.074 - 4TET C84 152 3.475 4.093 -0.044 - 4TET C85 153 3.428 4.114 0.207 - 4TET N4 154 3.525 4.011 0.250 - 4TET C86 155 3.289 4.055 0.214 - 4TET C87 156 3.719 3.906 -0.135 - 4TET C88 157 3.771 3.827 -0.034 - 4TET H58 158 3.544 3.571 -0.053 - 4TET H59 159 3.457 3.703 -0.238 - 4TET H60 160 3.409 4.248 -0.406 - 4TET H61 161 3.244 4.270 -0.728 - 4TET H62 162 3.324 4.342 -0.593 - 4TET H63 163 3.214 4.212 -0.564 - 4TET H64 164 3.478 3.907 -0.657 - 4TET H65 165 3.568 3.783 -0.458 - 4TET H66 166 3.590 4.323 -0.264 - 4TET H67 167 3.585 4.463 -0.056 - 4TET H68 168 3.514 4.366 0.154 - 4TET H69 169 3.456 3.987 -0.033 - 4TET H70 170 3.434 4.199 0.276 - 4TET H71 171 3.497 3.916 0.225 - 4TET H72 172 3.253 4.040 0.317 - 4TET H73 173 3.291 3.959 0.161 - 4TET H74 174 3.218 4.124 0.166 - 4TET H75 175 3.774 3.997 -0.158 - 4TET H76 176 3.863 3.853 0.017 - 5CAP C89 177 4.482 3.017 0.888 - 5CAP O9 178 4.389 2.940 0.808 - 5CAP H77 179 4.432 3.074 0.966 - 5CAP H78 180 4.526 3.088 0.818 - 5CAP H79 181 4.561 2.957 0.935 - 6CAP C90 182 3.806 4.353 0.362 - 6CAP C91 183 3.818 4.204 0.340 - 6CAP C92 184 3.888 4.138 0.459 - 6CAP C93 185 3.894 4.168 0.203 - 6CAP O10 186 3.682 4.160 0.339 - 6CAP C94 187 3.645 4.035 0.301 - 6CAP O11 188 3.718 3.937 0.309 - 6CAP H80 189 3.766 4.406 0.276 - 6CAP H81 190 3.897 4.406 0.391 - 6CAP H82 191 3.739 4.371 0.447 - 6CAP H83 192 3.904 4.029 0.456 - 6CAP H84 193 3.821 4.155 0.544 - 6CAP H85 194 3.984 4.190 0.469 - 6CAP H86 195 3.919 4.062 0.196 - 6CAP H87 196 3.842 4.190 0.109 - 6CAP H88 197 3.991 4.218 0.203 - 4.31785 4.31785 4.31785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 205200.0 - 197 - 1TET C1 1 3.761 3.134 0.578 - 1TET O1 2 3.673 3.076 0.640 - 1TET C2 3 3.879 3.058 0.536 - 1TET C3 4 3.872 2.915 0.536 - 1TET C4 5 3.967 2.840 0.473 - 1TET C5 6 4.088 2.897 0.421 - 1TET C6 7 4.191 2.813 0.356 - 1TET C7 8 4.247 2.836 0.227 - 1TET C8 9 4.346 2.751 0.176 - 1TET C9 10 4.395 2.643 0.240 - 1TET O2 11 4.495 2.569 0.189 - 1TET C10 12 4.517 2.442 0.248 - 1TET C11 13 4.332 2.617 0.362 - 1TET C12 14 4.235 2.699 0.422 - 1TET C13 15 4.196 2.948 0.140 - 1TET C14 16 4.283 3.041 0.079 - 1TET C15 17 4.234 3.139 -0.003 - 1TET C16 18 4.098 3.151 -0.023 - 1TET C17 19 4.008 3.056 0.031 - 1TET C18 20 4.056 2.964 0.117 - 1TET C19 21 3.857 3.064 0.021 - 1TET N1 22 3.822 3.155 -0.093 - 1TET C20 23 3.796 3.121 0.151 - 1TET C21 24 4.093 3.038 0.430 - 1TET C22 25 3.988 3.120 0.478 - 1TET H1 26 3.781 2.864 0.569 - 1TET H2 27 3.943 2.737 0.451 - 1TET H3 28 4.385 2.771 0.077 - 1TET H4 29 4.571 2.378 0.179 - 1TET H5 30 4.424 2.390 0.272 - 1TET H6 31 4.577 2.464 0.337 - 1TET H7 32 4.363 2.534 0.426 - 1TET H8 33 4.200 2.672 0.521 - 1TET H9 34 4.388 3.021 0.096 - 1TET H10 35 4.306 3.211 -0.042 - 1TET H11 36 4.057 3.240 -0.071 - 1TET H12 37 3.988 2.888 0.154 - 1TET H13 38 3.810 2.967 0.007 - 1TET H14 39 3.836 3.255 -0.077 - 1TET H15 40 3.688 3.130 0.141 - 1TET H16 41 3.840 3.220 0.172 - 1TET H17 42 3.815 3.063 0.241 - 1TET H18 43 4.185 3.082 0.392 - 1TET H19 44 3.999 3.226 0.457 - 2TET C23 45 3.764 3.120 -0.215 - 2TET O3 46 3.755 2.996 -0.239 - 2TET C24 47 3.712 3.220 -0.307 - 2TET C25 48 3.744 3.355 -0.293 - 2TET C26 49 3.685 3.444 -0.384 - 2TET C27 50 3.601 3.404 -0.487 - 2TET C28 51 3.550 3.509 -0.581 - 2TET C29 52 3.629 3.607 -0.650 - 2TET C30 53 3.567 3.698 -0.733 - 2TET C31 54 3.432 3.690 -0.760 - 2TET O4 55 3.380 3.774 -0.852 - 2TET C32 56 3.238 3.771 -0.884 - 2TET C33 57 3.357 3.596 -0.686 - 2TET C34 58 3.413 3.510 -0.595 - 2TET C35 59 3.774 3.606 -0.640 - 2TET C36 60 3.847 3.488 -0.653 - 2TET C37 61 3.987 3.495 -0.656 - 2TET C38 62 4.056 3.614 -0.629 - 2TET C39 63 3.985 3.734 -0.623 - 2TET C40 64 3.849 3.727 -0.631 - 2TET C41 65 4.062 3.862 -0.614 - 2TET N2 66 4.112 3.871 -0.479 - 2TET C42 67 3.983 3.989 -0.641 - 2TET C43 68 3.572 3.272 -0.504 - 2TET C44 69 3.625 3.178 -0.416 - 2TET H20 70 3.818 3.395 -0.223 - 2TET H21 71 3.693 3.551 -0.365 - 2TET H22 72 3.616 3.783 -0.780 - 2TET H23 73 3.208 3.820 -0.977 - 2TET H24 74 3.176 3.814 -0.804 - 2TET H25 75 3.212 3.665 -0.896 - 2TET H26 76 3.248 3.595 -0.691 - 2TET H27 77 3.354 3.442 -0.534 - 2TET H28 78 3.797 3.393 -0.665 - 2TET H29 79 4.044 3.404 -0.667 - 2TET H30 80 4.164 3.621 -0.631 - 2TET H31 81 3.787 3.815 -0.620 - 2TET H32 82 4.146 3.848 -0.681 - 2TET H33 83 4.043 3.860 -0.405 - 2TET H34 84 4.053 4.072 -0.655 - 2TET H35 85 3.927 4.012 -0.550 - 2TET H36 86 3.926 3.977 -0.734 - 2TET H37 87 3.500 3.243 -0.579 - 2TET H38 88 3.590 3.076 -0.423 - 3TET C45 89 4.242 3.900 -0.444 - 3TET O5 90 4.326 3.898 -0.533 - 3TET C46 91 4.272 3.934 -0.301 - 3TET C47 92 4.177 3.916 -0.197 - 3TET C48 93 4.215 3.929 -0.066 - 3TET C49 94 4.348 3.963 -0.025 - 3TET C50 95 4.366 3.997 0.116 - 3TET C51 96 4.322 3.908 0.221 - 3TET C52 97 4.314 3.954 0.352 - 3TET C53 98 4.355 4.085 0.388 - 3TET O6 99 4.354 4.147 0.512 - 3TET C54 100 4.352 4.057 0.626 - 3TET C55 101 4.400 4.171 0.284 - 3TET C56 102 4.405 4.127 0.153 - 3TET C57 103 4.297 3.771 0.196 - 3TET C58 104 4.395 3.691 0.138 - 3TET C59 105 4.377 3.553 0.131 - 3TET C60 106 4.252 3.499 0.160 - 3TET C61 107 4.151 3.578 0.215 - 3TET C62 108 4.173 3.717 0.232 - 3TET C63 109 4.011 3.519 0.247 - 3TET N3 110 3.910 3.592 0.175 - 3TET C64 111 3.981 3.515 0.399 - 3TET C65 112 4.447 3.976 -0.132 - 3TET C66 113 4.407 3.969 -0.262 - 3TET H39 114 4.079 3.879 -0.223 - 3TET H40 115 4.134 3.922 0.006 - 3TET H41 116 4.274 3.894 0.433 - 3TET H42 117 4.437 3.989 0.620 - 3TET H43 118 4.266 3.992 0.634 - 3TET H44 119 4.352 4.116 0.718 - 3TET H45 120 4.425 4.273 0.313 - 3TET H46 121 4.430 4.198 0.075 - 3TET H47 122 4.492 3.735 0.120 - 3TET H48 123 4.447 3.481 0.090 - 3TET H49 124 4.235 3.395 0.135 - 3TET H50 125 4.093 3.776 0.275 - 3TET H51 126 4.001 3.414 0.215 - 3TET H52 127 3.887 3.689 0.198 - 3TET H53 128 3.984 3.617 0.440 - 3TET H54 129 4.050 3.460 0.463 - 3TET H55 130 3.878 3.476 0.404 - 3TET H56 131 4.547 4.001 -0.098 - 3TET H57 132 4.472 3.982 -0.348 - 4TET C67 133 3.852 3.556 0.054 - 4TET O7 134 3.876 3.444 0.008 - 4TET C68 135 3.765 3.648 -0.023 - 4TET C69 136 3.640 3.608 -0.076 - 4TET C70 137 3.562 3.685 -0.162 - 4TET C71 138 3.603 3.814 -0.193 - 4TET C72 139 3.530 3.896 -0.288 - 4TET C73 140 3.499 4.030 -0.264 - 4TET C74 141 3.422 4.110 -0.354 - 4TET C75 142 3.369 4.049 -0.474 - 4TET O8 143 3.300 4.121 -0.569 - 4TET C76 144 3.304 4.269 -0.565 - 4TET C77 145 3.407 3.913 -0.500 - 4TET C78 146 3.479 3.838 -0.409 - 4TET C79 147 3.547 4.103 -0.148 - 4TET C80 148 3.622 4.218 -0.147 - 4TET C81 149 3.656 4.284 -0.020 - 4TET C82 150 3.619 4.221 0.098 - 4TET C83 151 3.551 4.096 0.099 - 4TET C84 152 3.515 4.040 -0.027 - 4TET C85 153 3.531 4.018 0.227 - 4TET N4 154 3.638 3.916 0.241 - 4TET C86 155 3.384 3.970 0.251 - 4TET C87 156 3.728 3.852 -0.148 - 4TET C88 157 3.804 3.775 -0.056 - 4TET H58 158 3.610 3.506 -0.051 - 4TET H59 159 3.467 3.649 -0.203 - 4TET H60 160 3.405 4.213 -0.325 - 4TET H61 161 3.264 4.317 -0.655 - 4TET H62 162 3.412 4.286 -0.575 - 4TET H63 163 3.263 4.305 -0.471 - 4TET H64 164 3.365 3.863 -0.587 - 4TET H65 165 3.505 3.735 -0.429 - 4TET H66 166 3.671 4.261 -0.234 - 4TET H67 167 3.718 4.374 -0.017 - 4TET H68 168 3.663 4.264 0.188 - 4TET H69 169 3.469 3.941 -0.020 - 4TET H70 170 3.546 4.084 0.312 - 4TET H71 171 3.638 3.850 0.163 - 4TET H72 172 3.373 3.922 0.348 - 4TET H73 173 3.358 3.889 0.183 - 4TET H74 174 3.313 4.053 0.237 - 4TET H75 175 3.766 3.954 -0.154 - 4TET H76 176 3.902 3.811 -0.023 - 5CAP C89 177 3.670 3.352 0.595 - 5CAP O9 178 3.762 3.261 0.536 - 5CAP H77 179 3.667 3.346 0.704 - 5CAP H78 180 3.568 3.336 0.561 - 5CAP H79 181 3.698 3.454 0.568 - 6CAP C90 182 3.870 4.271 0.439 - 6CAP C91 183 3.910 4.135 0.382 - 6CAP C92 184 3.996 4.057 0.488 - 6CAP C93 185 3.996 4.140 0.249 - 6CAP O10 186 3.779 4.076 0.349 - 6CAP C94 187 3.765 3.953 0.288 - 6CAP O11 188 3.848 3.863 0.281 - 6CAP H80 189 3.961 4.326 0.465 - 6CAP H81 190 3.806 4.265 0.527 - 6CAP H82 191 3.817 4.328 0.362 - 6CAP H83 192 4.030 3.963 0.443 - 6CAP H84 193 3.931 4.037 0.574 - 6CAP H85 194 4.083 4.116 0.516 - 6CAP H86 195 3.951 4.210 0.178 - 6CAP H87 196 4.095 4.172 0.279 - 6CAP H88 197 3.995 4.039 0.204 - 4.30767 4.30767 4.30767 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 205400.0 - 197 - 1TET C1 1 4.444 2.874 0.657 - 1TET O1 2 4.559 2.841 0.660 - 1TET C2 3 4.366 2.840 0.538 - 1TET C3 4 4.428 2.782 0.424 - 1TET C4 5 4.356 2.741 0.312 - 1TET C5 6 4.217 2.764 0.312 - 1TET C6 7 4.148 2.709 0.193 - 1TET C7 8 4.036 2.779 0.128 - 1TET C8 9 3.976 2.724 0.011 - 1TET C9 10 4.022 2.605 -0.043 - 1TET O2 11 3.947 2.557 -0.147 - 1TET C10 12 3.986 2.434 -0.210 - 1TET C11 13 4.121 2.533 0.031 - 1TET C12 14 4.185 2.582 0.140 - 1TET C13 15 4.001 2.920 0.159 - 1TET C14 16 4.106 3.018 0.175 - 1TET C15 17 4.082 3.154 0.190 - 1TET C16 18 3.949 3.196 0.191 - 1TET C17 19 3.841 3.107 0.176 - 1TET C18 20 3.875 2.968 0.154 - 1TET C19 21 3.699 3.144 0.186 - 1TET N1 22 3.688 3.223 0.065 - 1TET C20 23 3.660 3.227 0.313 - 1TET C21 24 4.158 2.837 0.411 - 1TET C22 25 4.228 2.871 0.523 - 1TET H1 26 4.535 2.766 0.415 - 1TET H2 27 4.416 2.696 0.234 - 1TET H3 28 3.894 2.771 -0.042 - 1TET H4 29 3.982 2.348 -0.141 - 1TET H5 30 4.087 2.442 -0.253 - 1TET H6 31 3.914 2.414 -0.289 - 1TET H7 32 4.155 2.439 -0.013 - 1TET H8 33 4.256 2.518 0.194 - 1TET H9 34 4.211 2.988 0.172 - 1TET H10 35 4.169 3.219 0.196 - 1TET H11 36 3.922 3.301 0.200 - 1TET H12 37 3.799 2.891 0.141 - 1TET H13 38 3.638 3.053 0.186 - 1TET H14 39 3.745 3.307 0.051 - 1TET H15 40 3.716 3.321 0.319 - 1TET H16 41 3.683 3.155 0.392 - 1TET H17 42 3.552 3.248 0.312 - 1TET H18 43 4.052 2.862 0.410 - 1TET H19 44 4.175 2.924 0.601 - 2TET C23 45 3.622 3.173 -0.047 - 2TET O3 46 3.560 3.066 -0.043 - 2TET C24 47 3.623 3.243 -0.178 - 2TET C25 48 3.535 3.216 -0.281 - 2TET C26 49 3.532 3.281 -0.400 - 2TET C27 50 3.620 3.385 -0.420 - 2TET C28 51 3.600 3.466 -0.544 - 2TET C29 52 3.706 3.508 -0.630 - 2TET C30 53 3.668 3.583 -0.743 - 2TET C31 54 3.535 3.617 -0.772 - 2TET O4 55 3.497 3.692 -0.883 - 2TET C32 56 3.592 3.751 -0.979 - 2TET C33 57 3.437 3.572 -0.686 - 2TET C34 58 3.469 3.501 -0.569 - 2TET C35 59 3.846 3.489 -0.593 - 2TET C36 60 3.898 3.365 -0.550 - 2TET C37 61 4.031 3.364 -0.511 - 2TET C38 62 4.114 3.472 -0.519 - 2TET C39 63 4.064 3.595 -0.567 - 2TET C40 64 3.926 3.604 -0.596 - 2TET C41 65 4.163 3.711 -0.568 - 2TET N2 66 4.154 3.767 -0.433 - 2TET C42 67 4.141 3.817 -0.677 - 2TET C43 68 3.713 3.417 -0.322 - 2TET C44 69 3.722 3.340 -0.204 - 2TET H20 70 3.458 3.142 -0.261 - 2TET H21 71 3.467 3.253 -0.484 - 2TET H22 72 3.749 3.610 -0.808 - 2TET H23 73 3.675 3.794 -0.922 - 2TET H24 74 3.546 3.828 -1.043 - 2TET H25 75 3.623 3.672 -1.049 - 2TET H26 76 3.334 3.601 -0.707 - 2TET H27 77 3.394 3.470 -0.497 - 2TET H28 78 3.842 3.271 -0.551 - 2TET H29 79 4.065 3.271 -0.467 - 2TET H30 80 4.212 3.455 -0.474 - 2TET H31 81 3.880 3.696 -0.630 - 2TET H32 82 4.263 3.670 -0.582 - 2TET H33 83 4.070 3.815 -0.402 - 2TET H34 84 4.035 3.832 -0.699 - 2TET H35 85 4.182 3.785 -0.773 - 2TET H36 86 4.188 3.911 -0.648 - 2TET H37 87 3.782 3.495 -0.351 - 2TET H38 88 3.799 3.349 -0.128 - 3TET C45 89 4.252 3.748 -0.339 - 3TET O5 90 4.348 3.678 -0.365 - 3TET C46 91 4.258 3.833 -0.219 - 3TET C47 92 4.351 3.805 -0.116 - 3TET C48 93 4.352 3.883 0.003 - 3TET C49 94 4.256 3.979 0.024 - 3TET C50 95 4.258 4.053 0.149 - 3TET C51 96 4.259 3.999 0.279 - 3TET C52 97 4.275 4.079 0.393 - 3TET C53 98 4.298 4.221 0.382 - 3TET O6 99 4.327 4.309 0.483 - 3TET C54 100 4.336 4.252 0.613 - 3TET C55 101 4.292 4.276 0.254 - 3TET C56 102 4.275 4.197 0.137 - 3TET C57 103 4.232 3.857 0.298 - 3TET C58 104 4.339 3.770 0.330 - 3TET C59 105 4.312 3.629 0.344 - 3TET C60 106 4.180 3.585 0.338 - 3TET C61 107 4.066 3.678 0.311 - 3TET C62 108 4.100 3.816 0.293 - 3TET C63 109 3.924 3.627 0.311 - 3TET N3 110 3.853 3.692 0.203 - 3TET C64 111 3.848 3.664 0.437 - 3TET C65 112 4.162 4.011 -0.077 - 3TET C66 113 4.166 3.940 -0.201 - 3TET H39 114 4.420 3.723 -0.135 - 3TET H40 115 4.429 3.866 0.077 - 3TET H41 116 4.278 4.029 0.489 - 3TET H42 117 4.407 4.168 0.615 - 3TET H43 118 4.237 4.215 0.640 - 3TET H44 119 4.371 4.324 0.687 - 3TET H45 120 4.294 4.384 0.241 - 3TET H46 121 4.271 4.247 0.041 - 3TET H47 122 4.442 3.807 0.331 - 3TET H48 123 4.394 3.560 0.360 - 3TET H49 124 4.152 3.483 0.358 - 3TET H50 125 4.020 3.887 0.269 - 3TET H51 126 3.924 3.517 0.305 - 3TET H52 127 3.836 3.793 0.204 - 3TET H53 128 3.748 3.621 0.440 - 3TET H54 129 3.847 3.772 0.458 - 3TET H55 130 3.907 3.623 0.519 - 3TET H56 131 4.096 4.096 -0.060 - 3TET H57 132 4.094 3.958 -0.280 - 4TET C67 133 3.796 3.628 0.091 - 4TET O7 134 3.797 3.507 0.090 - 4TET C68 135 3.751 3.709 -0.022 - 4TET C69 136 3.652 3.651 -0.107 - 4TET C70 137 3.589 3.731 -0.205 - 4TET C71 138 3.639 3.863 -0.234 - 4TET C72 139 3.580 3.943 -0.349 - 4TET C73 140 3.535 4.079 -0.340 - 4TET C74 141 3.487 4.140 -0.455 - 4TET C75 142 3.486 4.074 -0.580 - 4TET O8 143 3.445 4.121 -0.699 - 4TET C76 144 3.377 4.245 -0.707 - 4TET C77 145 3.534 3.947 -0.588 - 4TET C78 146 3.588 3.887 -0.477 - 4TET C79 147 3.527 4.157 -0.215 - 4TET C80 148 3.567 4.291 -0.216 - 4TET C81 149 3.553 4.373 -0.101 - 4TET C82 150 3.505 4.319 0.023 - 4TET C83 151 3.477 4.181 0.025 - 4TET C84 152 3.484 4.100 -0.093 - 4TET C85 153 3.445 4.131 0.167 - 4TET N4 154 3.540 4.024 0.193 - 4TET C86 155 3.303 4.079 0.176 - 4TET C87 156 3.744 3.920 -0.156 - 4TET C88 157 3.798 3.837 -0.051 - 4TET H58 158 3.622 3.550 -0.080 - 4TET H59 159 3.503 3.697 -0.262 - 4TET H60 160 3.442 4.238 -0.441 - 4TET H61 161 3.289 4.248 -0.642 - 4TET H62 162 3.349 4.268 -0.810 - 4TET H63 163 3.444 4.324 -0.671 - 4TET H64 164 3.528 3.892 -0.682 - 4TET H65 165 3.623 3.785 -0.487 - 4TET H66 166 3.604 4.330 -0.310 - 4TET H67 167 3.584 4.477 -0.110 - 4TET H68 168 3.493 4.389 0.105 - 4TET H69 169 3.463 3.994 -0.096 - 4TET H70 170 3.460 4.209 0.242 - 4TET H71 171 3.534 3.938 0.140 - 4TET H72 172 3.287 4.056 0.283 - 4TET H73 173 3.285 3.991 0.113 - 4TET H74 174 3.230 4.155 0.148 - 4TET H75 175 3.791 4.013 -0.186 - 4TET H76 176 3.880 3.886 -0.000 - 5CAP C89 177 4.463 3.005 0.854 - 5CAP O9 178 4.386 2.968 0.738 - 5CAP H77 179 4.402 3.073 0.912 - 5CAP H78 180 4.560 3.050 0.831 - 5CAP H79 181 4.486 2.921 0.921 - 6CAP C90 182 3.787 4.345 0.397 - 6CAP C91 183 3.811 4.208 0.337 - 6CAP C92 184 3.894 4.131 0.442 - 6CAP C93 185 3.887 4.225 0.203 - 6CAP O10 186 3.683 4.150 0.322 - 6CAP C94 187 3.665 4.038 0.249 - 6CAP O11 188 3.739 3.938 0.243 - 6CAP H80 189 3.753 4.416 0.322 - 6CAP H81 190 3.884 4.384 0.433 - 6CAP H82 191 3.722 4.336 0.485 - 6CAP H83 192 3.925 4.035 0.400 - 6CAP H84 193 3.836 4.102 0.531 - 6CAP H85 194 3.984 4.187 0.465 - 6CAP H86 195 3.926 4.127 0.171 - 6CAP H87 196 3.824 4.259 0.122 - 6CAP H88 197 3.974 4.291 0.216 - 4.32306 4.32306 4.32306 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 205600.0 - 197 - 1TET C1 1 3.783 3.084 0.617 - 1TET O1 2 3.681 3.034 0.662 - 1TET C2 3 3.886 2.999 0.552 - 1TET C3 4 3.860 2.862 0.528 - 1TET C4 5 3.960 2.780 0.467 - 1TET C5 6 4.079 2.833 0.428 - 1TET C6 7 4.180 2.758 0.355 - 1TET C7 8 4.241 2.799 0.236 - 1TET C8 9 4.351 2.727 0.193 - 1TET C9 10 4.406 2.615 0.258 - 1TET O2 11 4.513 2.545 0.215 - 1TET C10 12 4.505 2.476 0.088 - 1TET C11 13 4.340 2.576 0.377 - 1TET C12 14 4.230 2.647 0.422 - 1TET C13 15 4.186 2.917 0.154 - 1TET C14 16 4.270 3.021 0.112 - 1TET C15 17 4.231 3.126 0.031 - 1TET C16 18 4.094 3.139 0.002 - 1TET C17 19 4.002 3.046 0.046 - 1TET C18 20 4.050 2.929 0.122 - 1TET C19 21 3.858 3.053 0.028 - 1TET N1 22 3.818 3.149 -0.080 - 1TET C20 23 3.785 3.110 0.154 - 1TET C21 24 4.099 2.971 0.450 - 1TET C22 25 4.007 3.051 0.514 - 1TET H1 26 3.772 2.812 0.567 - 1TET H2 27 3.932 2.678 0.447 - 1TET H3 28 4.402 2.755 0.101 - 1TET H4 29 4.449 2.529 0.011 - 1TET H5 30 4.455 2.380 0.105 - 1TET H6 31 4.608 2.468 0.049 - 1TET H7 32 4.383 2.497 0.439 - 1TET H8 33 4.192 2.628 0.523 - 1TET H9 34 4.373 3.003 0.141 - 1TET H10 35 4.299 3.205 0.004 - 1TET H11 36 4.060 3.229 -0.048 - 1TET H12 37 3.976 2.857 0.154 - 1TET H13 38 3.818 2.956 -0.005 - 1TET H14 39 3.803 3.247 -0.059 - 1TET H15 40 3.836 3.197 0.197 - 1TET H16 41 3.782 3.030 0.229 - 1TET H17 42 3.683 3.127 0.120 - 1TET H18 43 4.195 3.015 0.423 - 1TET H19 44 4.033 3.155 0.529 - 2TET C23 45 3.760 3.111 -0.201 - 2TET O3 46 3.733 2.990 -0.228 - 2TET C24 47 3.711 3.217 -0.296 - 2TET C25 48 3.743 3.355 -0.278 - 2TET C26 49 3.698 3.449 -0.364 - 2TET C27 50 3.636 3.417 -0.479 - 2TET C28 51 3.593 3.520 -0.574 - 2TET C29 52 3.690 3.598 -0.645 - 2TET C30 53 3.639 3.706 -0.720 - 2TET C31 54 3.507 3.724 -0.741 - 2TET O4 55 3.466 3.817 -0.837 - 2TET C32 56 3.332 3.835 -0.871 - 2TET C33 57 3.409 3.646 -0.674 - 2TET C34 58 3.455 3.539 -0.592 - 2TET C35 59 3.840 3.580 -0.644 - 2TET C36 60 3.900 3.449 -0.641 - 2TET C37 61 4.036 3.431 -0.669 - 2TET C38 62 4.121 3.537 -0.684 - 2TET C39 63 4.063 3.669 -0.680 - 2TET C40 64 3.927 3.694 -0.664 - 2TET C41 65 4.163 3.783 -0.687 - 2TET N2 66 4.177 3.811 -0.545 - 2TET C42 67 4.112 3.902 -0.764 - 2TET C43 68 3.591 3.288 -0.495 - 2TET C44 69 3.631 3.184 -0.405 - 2TET H20 70 3.797 3.391 -0.191 - 2TET H21 71 3.729 3.549 -0.332 - 2TET H22 72 3.713 3.767 -0.768 - 2TET H23 73 3.293 3.738 -0.902 - 2TET H24 74 3.323 3.911 -0.949 - 2TET H25 75 3.272 3.874 -0.788 - 2TET H26 76 3.301 3.660 -0.684 - 2TET H27 77 3.391 3.468 -0.543 - 2TET H28 78 3.839 3.359 -0.644 - 2TET H29 79 4.081 3.331 -0.665 - 2TET H30 80 4.228 3.530 -0.696 - 2TET H31 81 3.895 3.798 -0.675 - 2TET H32 82 4.260 3.754 -0.730 - 2TET H33 83 4.114 3.773 -0.474 - 2TET H34 84 4.186 3.982 -0.780 - 2TET H35 85 4.024 3.940 -0.710 - 2TET H36 86 4.082 3.861 -0.861 - 2TET H37 87 3.527 3.260 -0.577 - 2TET H38 88 3.602 3.080 -0.419 - 3TET C45 89 4.284 3.887 -0.498 - 3TET O5 90 4.368 3.926 -0.577 - 3TET C46 91 4.302 3.912 -0.352 - 3TET C47 92 4.191 3.898 -0.261 - 3TET C48 93 4.208 3.917 -0.121 - 3TET C49 94 4.333 3.953 -0.072 - 3TET C50 95 4.345 3.995 0.067 - 3TET C51 96 4.306 3.905 0.172 - 3TET C52 97 4.302 3.958 0.306 - 3TET C53 98 4.332 4.090 0.333 - 3TET O6 99 4.331 4.136 0.467 - 3TET C54 100 4.371 4.263 0.511 - 3TET C55 101 4.373 4.172 0.225 - 3TET C56 102 4.370 4.126 0.092 - 3TET C57 103 4.266 3.765 0.153 - 3TET C58 104 4.337 3.677 0.071 - 3TET C59 105 4.289 3.544 0.049 - 3TET C60 106 4.177 3.501 0.120 - 3TET C61 107 4.099 3.585 0.200 - 3TET C62 108 4.150 3.719 0.214 - 3TET C63 109 3.969 3.538 0.264 - 3TET N3 110 3.851 3.604 0.210 - 3TET C64 111 3.968 3.553 0.410 - 3TET C65 112 4.442 3.962 -0.157 - 3TET C66 113 4.428 3.942 -0.298 - 3TET H39 114 4.091 3.883 -0.299 - 3TET H40 115 4.122 3.914 -0.055 - 3TET H41 116 4.291 3.885 0.386 - 3TET H42 117 4.349 4.270 0.618 - 3TET H43 118 4.311 4.337 0.459 - 3TET H44 119 4.476 4.292 0.496 - 3TET H45 120 4.409 4.273 0.242 - 3TET H46 121 4.370 4.198 0.011 - 3TET H47 122 4.421 3.714 0.012 - 3TET H48 123 4.348 3.479 -0.016 - 3TET H49 124 4.140 3.402 0.098 - 3TET H50 125 4.092 3.793 0.267 - 3TET H51 126 3.956 3.431 0.249 - 3TET H52 127 3.837 3.704 0.230 - 3TET H53 128 4.025 3.472 0.457 - 3TET H54 129 3.869 3.535 0.452 - 3TET H55 130 3.999 3.650 0.449 - 3TET H56 131 4.538 3.981 -0.111 - 3TET H57 132 4.515 3.949 -0.362 - 4TET C67 133 3.795 3.562 0.088 - 4TET O7 134 3.794 3.446 0.057 - 4TET C68 135 3.714 3.660 0.013 - 4TET C69 136 3.594 3.618 -0.057 - 4TET C70 137 3.538 3.712 -0.147 - 4TET C71 138 3.577 3.838 -0.165 - 4TET C72 139 3.493 3.925 -0.250 - 4TET C73 140 3.454 4.057 -0.209 - 4TET C74 141 3.394 4.136 -0.308 - 4TET C75 142 3.370 4.093 -0.439 - 4TET O8 143 3.320 4.170 -0.543 - 4TET C76 144 3.384 4.297 -0.557 - 4TET C77 145 3.398 3.962 -0.469 - 4TET C78 146 3.454 3.877 -0.373 - 4TET C79 147 3.475 4.119 -0.077 - 4TET C80 148 3.529 4.250 -0.079 - 4TET C81 149 3.556 4.313 0.049 - 4TET C82 150 3.547 4.243 0.165 - 4TET C83 151 3.493 4.111 0.164 - 4TET C84 152 3.458 4.051 0.042 - 4TET C85 153 3.492 4.034 0.295 - 4TET N4 154 3.592 3.935 0.293 - 4TET C86 155 3.356 3.966 0.323 - 4TET C87 156 3.688 3.878 -0.090 - 4TET C88 157 3.757 3.789 -0.001 - 4TET H58 158 3.549 3.519 -0.047 - 4TET H59 159 3.449 3.680 -0.200 - 4TET H60 160 3.358 4.235 -0.282 - 4TET H61 161 3.339 4.356 -0.476 - 4TET H62 162 3.365 4.344 -0.655 - 4TET H63 163 3.492 4.288 -0.541 - 4TET H64 164 3.387 3.923 -0.570 - 4TET H65 165 3.481 3.775 -0.401 - 4TET H66 166 3.555 4.306 -0.167 - 4TET H67 167 3.601 4.411 0.053 - 4TET H68 168 3.574 4.289 0.260 - 4TET H69 169 3.426 3.948 0.041 - 4TET H70 170 3.515 4.095 0.382 - 4TET H71 171 3.582 3.852 0.236 - 4TET H72 172 3.282 4.046 0.337 - 4TET H73 173 3.356 3.907 0.415 - 4TET H74 174 3.320 3.901 0.243 - 4TET H75 175 3.710 3.984 -0.086 - 4TET H76 176 3.848 3.824 0.048 - 5CAP C89 177 3.719 3.298 0.703 - 5CAP O9 178 3.816 3.214 0.640 - 5CAP H77 179 3.627 3.285 0.647 - 5CAP H78 180 3.755 3.401 0.693 - 5CAP H79 181 3.701 3.272 0.808 - 6CAP C90 182 3.868 4.275 0.470 - 6CAP C91 183 3.878 4.140 0.403 - 6CAP C92 184 3.969 4.049 0.484 - 6CAP C93 185 3.939 4.158 0.257 - 6CAP O10 186 3.741 4.087 0.389 - 6CAP C94 187 3.720 3.965 0.325 - 6CAP O11 188 3.803 3.878 0.300 - 6CAP H80 189 3.968 4.307 0.500 - 6CAP H81 190 3.813 4.273 0.566 - 6CAP H82 191 3.824 4.343 0.397 - 6CAP H83 192 4.060 4.105 0.511 - 6CAP H84 193 4.006 3.960 0.432 - 6CAP H85 194 3.916 4.022 0.576 - 6CAP H86 195 3.943 4.060 0.208 - 6CAP H87 196 3.878 4.232 0.204 - 6CAP H88 197 4.041 4.197 0.259 - 4.32558 4.32558 4.32558 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 205800.0 - 197 - 1TET C1 1 4.365 2.939 0.654 - 1TET O1 2 4.307 3.026 0.722 - 1TET C2 3 4.282 2.877 0.545 - 1TET C3 4 4.342 2.780 0.461 - 1TET C4 5 4.274 2.707 0.361 - 1TET C5 6 4.131 2.720 0.357 - 1TET C6 7 4.053 2.641 0.263 - 1TET C7 8 3.984 2.700 0.151 - 1TET C8 9 3.916 2.615 0.063 - 1TET C9 10 3.898 2.478 0.094 - 1TET O2 11 3.819 2.390 0.020 - 1TET C10 12 3.741 2.440 -0.097 - 1TET C11 13 3.971 2.429 0.204 - 1TET C12 14 4.048 2.509 0.287 - 1TET C13 15 3.980 2.845 0.123 - 1TET C14 16 4.093 2.923 0.121 - 1TET C15 17 4.092 3.062 0.101 - 1TET C16 18 3.966 3.121 0.066 - 1TET C17 19 3.850 3.044 0.071 - 1TET C18 20 3.859 2.909 0.107 - 1TET C19 21 3.713 3.110 0.071 - 1TET N1 22 3.712 3.226 -0.023 - 1TET C20 23 3.668 3.154 0.214 - 1TET C21 24 4.067 2.814 0.443 - 1TET C22 25 4.148 2.892 0.527 - 1TET H1 26 4.450 2.763 0.471 - 1TET H2 27 4.328 2.638 0.297 - 1TET H3 28 3.869 2.658 -0.026 - 1TET H4 29 3.806 2.464 -0.181 - 1TET H5 30 3.680 2.526 -0.069 - 1TET H6 31 3.668 2.363 -0.124 - 1TET H7 32 3.960 2.325 0.234 - 1TET H8 33 4.094 2.465 0.375 - 1TET H9 34 4.190 2.876 0.138 - 1TET H10 35 4.179 3.127 0.104 - 1TET H11 36 3.974 3.227 0.043 - 1TET H12 37 3.766 2.853 0.108 - 1TET H13 38 3.644 3.033 0.035 - 1TET H14 39 3.763 3.311 -0.001 - 1TET H15 40 3.744 3.219 0.258 - 1TET H16 41 3.664 3.058 0.268 - 1TET H17 42 3.574 3.210 0.217 - 1TET H18 43 3.959 2.827 0.441 - 1TET H19 44 4.103 2.967 0.591 - 2TET C23 45 3.643 3.233 -0.143 - 2TET O3 46 3.578 3.137 -0.182 - 2TET C24 47 3.656 3.348 -0.239 - 2TET C25 48 3.763 3.444 -0.225 - 2TET C26 49 3.770 3.555 -0.305 - 2TET C27 50 3.687 3.569 -0.414 - 2TET C28 51 3.703 3.682 -0.513 - 2TET C29 52 3.827 3.706 -0.583 - 2TET C30 53 3.835 3.807 -0.681 - 2TET C31 54 3.721 3.885 -0.710 - 2TET O4 55 3.712 3.979 -0.814 - 2TET C32 56 3.831 4.008 -0.897 - 2TET C33 57 3.607 3.863 -0.639 - 2TET C34 58 3.596 3.765 -0.542 - 2TET C35 59 3.949 3.626 -0.564 - 2TET C36 60 3.955 3.484 -0.572 - 2TET C37 61 4.079 3.418 -0.564 - 2TET C38 62 4.201 3.489 -0.550 - 2TET C39 63 4.200 3.626 -0.536 - 2TET C40 64 4.072 3.697 -0.545 - 2TET C41 65 4.327 3.711 -0.547 - 2TET N2 66 4.319 3.797 -0.433 - 2TET C42 67 4.339 3.785 -0.675 - 2TET C43 68 3.589 3.475 -0.431 - 2TET C44 69 3.570 3.365 -0.353 - 2TET H20 70 3.831 3.430 -0.142 - 2TET H21 71 3.846 3.630 -0.288 - 2TET H22 72 3.928 3.817 -0.736 - 2TET H23 73 3.869 3.924 -0.956 - 2TET H24 74 3.915 4.044 -0.836 - 2TET H25 75 3.809 4.086 -0.970 - 2TET H26 76 3.525 3.930 -0.664 - 2TET H27 77 3.504 3.761 -0.483 - 2TET H28 78 3.859 3.436 -0.584 - 2TET H29 79 4.081 3.310 -0.567 - 2TET H30 80 4.298 3.442 -0.536 - 2TET H31 81 4.071 3.804 -0.526 - 2TET H32 82 4.409 3.638 -0.541 - 2TET H33 83 4.242 3.780 -0.369 - 2TET H34 84 4.328 3.892 -0.656 - 2TET H35 85 4.268 3.749 -0.749 - 2TET H36 86 4.439 3.778 -0.719 - 2TET H37 87 3.524 3.483 -0.518 - 2TET H38 88 3.501 3.284 -0.374 - 3TET C45 89 4.420 3.875 -0.384 - 3TET O5 90 4.526 3.891 -0.449 - 3TET C46 91 4.403 3.944 -0.252 - 3TET C47 92 4.507 4.010 -0.188 - 3TET C48 93 4.491 4.072 -0.065 - 3TET C49 94 4.362 4.061 -0.003 - 3TET C50 95 4.342 4.131 0.121 - 3TET C51 96 4.308 4.067 0.235 - 3TET C52 97 4.291 4.146 0.358 - 3TET C53 98 4.303 4.286 0.358 - 3TET O6 99 4.296 4.362 0.474 - 3TET C54 100 4.206 4.316 0.574 - 3TET C55 101 4.340 4.352 0.239 - 3TET C56 102 4.361 4.271 0.122 - 3TET C57 103 4.289 3.918 0.238 - 3TET C58 104 4.406 3.843 0.227 - 3TET C59 105 4.400 3.703 0.229 - 3TET C60 106 4.275 3.639 0.241 - 3TET C61 107 4.156 3.718 0.247 - 3TET C62 108 4.164 3.860 0.248 - 3TET C63 109 4.022 3.645 0.262 - 3TET N3 110 3.924 3.676 0.158 - 3TET C64 111 3.965 3.675 0.396 - 3TET C65 112 4.259 3.999 -0.071 - 3TET C66 113 4.280 3.941 -0.196 - 3TET H39 114 4.602 4.017 -0.241 - 3TET H40 115 4.568 4.129 -0.016 - 3TET H41 116 4.264 4.090 0.447 - 3TET H42 117 4.261 4.241 0.630 - 3TET H43 118 4.108 4.288 0.532 - 3TET H44 119 4.194 4.399 0.645 - 3TET H45 120 4.359 4.459 0.241 - 3TET H46 121 4.384 4.328 0.033 - 3TET H47 122 4.497 3.903 0.222 - 3TET H48 123 4.490 3.641 0.221 - 3TET H49 124 4.274 3.530 0.244 - 3TET H50 125 4.070 3.915 0.253 - 3TET H51 126 4.043 3.537 0.261 - 3TET H52 127 3.902 3.775 0.147 - 3TET H53 128 3.927 3.777 0.404 - 3TET H54 129 4.041 3.667 0.474 - 3TET H55 130 3.892 3.596 0.419 - 3TET H56 131 4.160 4.012 -0.026 - 3TET H57 132 4.191 3.902 -0.246 - 4TET C67 133 3.819 3.587 0.125 - 4TET O7 134 3.826 3.471 0.158 - 4TET C68 135 3.703 3.626 0.037 - 4TET C69 136 3.591 3.543 0.023 - 4TET C70 137 3.481 3.588 -0.056 - 4TET C71 138 3.483 3.704 -0.131 - 4TET C72 139 3.368 3.746 -0.214 - 4TET C73 140 3.311 3.874 -0.223 - 4TET C74 141 3.205 3.898 -0.307 - 4TET C75 142 3.153 3.802 -0.393 - 4TET O8 143 3.057 3.817 -0.487 - 4TET C76 144 3.035 3.950 -0.539 - 4TET C77 145 3.208 3.672 -0.389 - 4TET C78 146 3.313 3.651 -0.300 - 4TET C79 147 3.357 3.984 -0.139 - 4TET C80 148 3.380 4.114 -0.179 - 4TET C81 149 3.425 4.209 -0.094 - 4TET C82 150 3.451 4.182 0.037 - 4TET C83 151 3.424 4.059 0.089 - 4TET C84 152 3.375 3.958 -0.000 - 4TET C85 153 3.472 4.015 0.224 - 4TET N4 154 3.603 3.949 0.201 - 4TET C86 155 3.376 3.913 0.281 - 4TET C87 156 3.604 3.781 -0.118 - 4TET C88 157 3.706 3.743 -0.029 - 4TET H58 158 3.590 3.446 0.071 - 4TET H59 159 3.392 3.528 -0.068 - 4TET H60 160 3.168 4.001 -0.308 - 4TET H61 161 3.129 4.003 -0.557 - 4TET H62 162 2.984 4.010 -0.462 - 4TET H63 163 2.972 3.943 -0.628 - 4TET H64 164 3.179 3.600 -0.464 - 4TET H65 165 3.364 3.556 -0.299 - 4TET H66 166 3.362 4.129 -0.285 - 4TET H67 167 3.449 4.307 -0.134 - 4TET H68 168 3.499 4.255 0.103 - 4TET H69 169 3.347 3.859 0.035 - 4TET H70 170 3.477 4.103 0.290 - 4TET H71 171 3.605 3.857 0.158 - 4TET H72 172 3.395 3.808 0.255 - 4TET H73 173 3.273 3.923 0.247 - 4TET H74 174 3.388 3.906 0.390 - 4TET H75 175 3.609 3.878 -0.167 - 4TET H76 176 3.789 3.812 -0.027 - 5CAP C89 177 4.577 3.006 0.738 - 5CAP O9 178 4.495 2.910 0.658 - 5CAP H77 179 4.550 2.996 0.842 - 5CAP H78 180 4.559 3.110 0.709 - 5CAP H79 181 4.685 2.988 0.734 - 6CAP C90 182 3.972 4.211 0.221 - 6CAP C91 183 3.823 4.250 0.192 - 6CAP C92 184 3.806 4.280 0.043 - 6CAP C93 185 3.788 4.368 0.287 - 6CAP O10 186 3.726 4.154 0.222 - 6CAP C94 187 3.724 4.021 0.186 - 6CAP O11 188 3.827 3.960 0.149 - 6CAP H80 189 4.040 4.296 0.227 - 6CAP H81 190 4.008 4.148 0.138 - 6CAP H82 191 3.987 4.157 0.315 - 6CAP H83 192 3.713 4.329 0.014 - 6CAP H84 193 3.811 4.189 -0.016 - 6CAP H85 194 3.891 4.342 0.007 - 6CAP H86 195 3.794 4.460 0.228 - 6CAP H87 196 3.683 4.367 0.319 - 6CAP H88 197 3.855 4.384 0.372 - 4.31968 4.31968 4.31968 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206000.0 - 197 - 1TET C1 1 4.418 2.919 0.654 - 1TET O1 2 4.357 3.009 0.714 - 1TET C2 3 4.340 2.862 0.549 - 1TET C3 4 4.405 2.771 0.460 - 1TET C4 5 4.342 2.719 0.351 - 1TET C5 6 4.199 2.739 0.332 - 1TET C6 7 4.133 2.674 0.219 - 1TET C7 8 4.046 2.747 0.136 - 1TET C8 9 3.977 2.682 0.034 - 1TET C9 10 3.973 2.541 0.030 - 1TET O2 11 3.890 2.473 -0.050 - 1TET C10 12 3.772 2.534 -0.111 - 1TET C11 13 4.052 2.468 0.121 - 1TET C12 14 4.135 2.532 0.212 - 1TET C13 15 4.027 2.899 0.143 - 1TET C14 16 4.133 2.990 0.170 - 1TET C15 17 4.112 3.128 0.186 - 1TET C16 18 3.982 3.179 0.166 - 1TET C17 19 3.876 3.094 0.132 - 1TET C18 20 3.898 2.953 0.123 - 1TET C19 21 3.735 3.153 0.124 - 1TET N1 22 3.722 3.236 0.007 - 1TET C20 23 3.695 3.227 0.252 - 1TET C21 24 4.133 2.825 0.422 - 1TET C22 25 4.204 2.890 0.523 - 1TET H1 26 4.511 2.748 0.468 - 1TET H2 27 4.397 2.668 0.274 - 1TET H3 28 3.919 2.740 -0.038 - 1TET H4 29 3.720 2.460 -0.172 - 1TET H5 30 3.814 2.616 -0.170 - 1TET H6 31 3.702 2.578 -0.041 - 1TET H7 32 4.054 2.360 0.126 - 1TET H8 33 4.191 2.473 0.285 - 1TET H9 34 4.233 2.952 0.182 - 1TET H10 35 4.194 3.195 0.210 - 1TET H11 36 3.964 3.286 0.176 - 1TET H12 37 3.809 2.891 0.113 - 1TET H13 38 3.666 3.069 0.111 - 1TET H14 39 3.746 3.335 0.015 - 1TET H15 40 3.759 3.315 0.260 - 1TET H16 41 3.713 3.167 0.343 - 1TET H17 42 3.589 3.257 0.254 - 1TET H18 43 4.027 2.848 0.419 - 1TET H19 44 4.154 2.954 0.593 - 2TET C23 45 3.688 3.184 -0.116 - 2TET O3 46 3.653 3.065 -0.129 - 2TET C24 47 3.677 3.269 -0.234 - 2TET C25 48 3.716 3.401 -0.245 - 2TET C26 49 3.705 3.477 -0.366 - 2TET C27 50 3.642 3.421 -0.480 - 2TET C28 51 3.626 3.503 -0.601 - 2TET C29 52 3.735 3.566 -0.665 - 2TET C30 53 3.707 3.645 -0.776 - 2TET C31 54 3.580 3.663 -0.823 - 2TET O4 55 3.535 3.735 -0.932 - 2TET C32 56 3.642 3.794 -1.013 - 2TET C33 57 3.473 3.598 -0.766 - 2TET C34 58 3.498 3.523 -0.646 - 2TET C35 59 3.875 3.553 -0.629 - 2TET C36 60 3.937 3.430 -0.614 - 2TET C37 61 4.072 3.411 -0.582 - 2TET C38 62 4.154 3.523 -0.559 - 2TET C39 63 4.098 3.651 -0.580 - 2TET C40 64 3.960 3.661 -0.616 - 2TET C41 65 4.195 3.766 -0.565 - 2TET N2 66 4.215 3.790 -0.421 - 2TET C42 67 4.139 3.898 -0.616 - 2TET C43 68 3.601 3.287 -0.477 - 2TET C44 69 3.622 3.214 -0.355 - 2TET H20 70 3.753 3.449 -0.155 - 2TET H21 71 3.753 3.573 -0.380 - 2TET H22 72 3.788 3.701 -0.822 - 2TET H23 73 3.702 3.866 -0.957 - 2TET H24 74 3.595 3.846 -1.096 - 2TET H25 75 3.703 3.714 -1.058 - 2TET H26 76 3.372 3.600 -0.806 - 2TET H27 77 3.419 3.463 -0.603 - 2TET H28 78 3.871 3.344 -0.608 - 2TET H29 79 4.110 3.311 -0.571 - 2TET H30 80 4.259 3.503 -0.544 - 2TET H31 81 3.924 3.759 -0.643 - 2TET H32 82 4.287 3.733 -0.614 - 2TET H33 83 4.143 3.766 -0.354 - 2TET H34 84 4.114 3.879 -0.721 - 2TET H35 85 4.216 3.975 -0.611 - 2TET H36 86 4.049 3.931 -0.563 - 2TET H37 87 3.570 3.241 -0.570 - 2TET H38 88 3.583 3.113 -0.355 - 3TET C45 89 4.332 3.848 -0.367 - 3TET O5 90 4.425 3.868 -0.448 - 3TET C46 91 4.328 3.895 -0.225 - 3TET C47 92 4.440 3.958 -0.171 - 3TET C48 93 4.442 4.007 -0.040 - 3TET C49 94 4.329 3.998 0.045 - 3TET C50 95 4.329 4.047 0.181 - 3TET C51 96 4.280 3.981 0.294 - 3TET C52 97 4.263 4.050 0.420 - 3TET C53 98 4.306 4.186 0.441 - 3TET O6 99 4.292 4.265 0.554 - 3TET C54 100 4.269 4.194 0.676 - 3TET C55 101 4.357 4.251 0.321 - 3TET C56 102 4.368 4.183 0.201 - 3TET C57 103 4.242 3.834 0.283 - 3TET C58 104 4.345 3.746 0.259 - 3TET C59 105 4.316 3.608 0.246 - 3TET C60 106 4.191 3.567 0.274 - 3TET C61 107 4.083 3.660 0.294 - 3TET C62 108 4.110 3.797 0.297 - 3TET C63 109 3.943 3.609 0.298 - 3TET N3 110 3.873 3.689 0.200 - 3TET C64 111 3.874 3.630 0.432 - 3TET C65 112 4.211 3.941 -0.019 - 3TET C66 113 4.209 3.890 -0.154 - 3TET H39 114 4.529 3.975 -0.231 - 3TET H40 115 4.537 4.045 -0.003 - 3TET H41 116 4.224 3.992 0.503 - 3TET H42 117 4.253 4.265 0.756 - 3TET H43 118 4.355 4.127 0.689 - 3TET H44 119 4.184 4.126 0.665 - 3TET H45 120 4.391 4.352 0.335 - 3TET H46 121 4.417 4.232 0.117 - 3TET H47 122 4.444 3.780 0.227 - 3TET H48 123 4.390 3.532 0.224 - 3TET H49 124 4.174 3.460 0.278 - 3TET H50 125 4.029 3.868 0.314 - 3TET H51 126 3.947 3.501 0.282 - 3TET H52 127 3.854 3.787 0.222 - 3TET H53 128 3.779 3.577 0.432 - 3TET H54 129 3.853 3.736 0.446 - 3TET H55 130 3.939 3.590 0.511 - 3TET H56 131 4.121 3.932 0.039 - 3TET H57 132 4.114 3.862 -0.196 - 4TET C67 133 3.802 3.633 0.093 - 4TET O7 134 3.818 3.516 0.061 - 4TET C68 135 3.709 3.705 0.013 - 4TET C69 136 3.605 3.636 -0.050 - 4TET C70 137 3.530 3.692 -0.154 - 4TET C71 138 3.552 3.825 -0.185 - 4TET C72 139 3.468 3.884 -0.289 - 4TET C73 140 3.422 4.019 -0.285 - 4TET C74 141 3.353 4.069 -0.397 - 4TET C75 142 3.320 3.988 -0.507 - 4TET O8 143 3.253 4.045 -0.612 - 4TET C76 144 3.246 3.981 -0.743 - 4TET C77 145 3.353 3.852 -0.502 - 4TET C78 146 3.431 3.805 -0.395 - 4TET C79 147 3.443 4.118 -0.171 - 4TET C80 148 3.480 4.255 -0.200 - 4TET C81 149 3.511 4.343 -0.097 - 4TET C82 150 3.507 4.303 0.032 - 4TET C83 151 3.460 4.178 0.069 - 4TET C84 152 3.430 4.085 -0.036 - 4TET C85 153 3.452 4.142 0.222 - 4TET N4 154 3.566 4.059 0.252 - 4TET C86 155 3.325 4.062 0.256 - 4TET C87 156 3.656 3.891 -0.127 - 4TET C88 157 3.736 3.836 -0.024 - 4TET H58 158 3.577 3.534 -0.023 - 4TET H59 159 3.456 3.631 -0.204 - 4TET H60 160 3.307 4.167 -0.398 - 4TET H61 161 3.203 4.049 -0.818 - 4TET H62 162 3.194 3.887 -0.736 - 4TET H63 163 3.349 3.965 -0.776 - 4TET H64 164 3.334 3.785 -0.584 - 4TET H65 165 3.475 3.706 -0.405 - 4TET H66 166 3.483 4.300 -0.299 - 4TET H67 167 3.542 4.445 -0.117 - 4TET H68 168 3.526 4.382 0.105 - 4TET H69 169 3.385 3.991 -0.007 - 4TET H70 170 3.457 4.231 0.287 - 4TET H71 171 3.566 3.964 0.214 - 4TET H72 172 3.323 3.960 0.216 - 4TET H73 173 3.239 4.118 0.220 - 4TET H74 174 3.317 4.053 0.365 - 4TET H75 175 3.678 3.991 -0.163 - 4TET H76 176 3.817 3.893 0.018 - 5CAP C89 177 4.605 2.919 0.805 - 5CAP O9 178 4.538 2.868 0.693 - 5CAP H77 179 4.533 2.923 0.886 - 5CAP H78 180 4.650 3.015 0.780 - 5CAP H79 181 4.685 2.854 0.840 - 6CAP C90 182 3.934 4.215 0.423 - 6CAP C91 183 3.856 4.279 0.305 - 6CAP C92 184 3.924 4.262 0.164 - 6CAP C93 185 3.850 4.424 0.330 - 6CAP O10 186 3.722 4.234 0.299 - 6CAP C94 187 3.696 4.101 0.271 - 6CAP O11 188 3.778 4.010 0.256 - 6CAP H80 189 4.035 4.257 0.429 - 6CAP H81 190 3.947 4.107 0.411 - 6CAP H82 191 3.878 4.239 0.513 - 6CAP H83 192 3.854 4.301 0.089 - 6CAP H84 193 3.956 4.160 0.138 - 6CAP H85 194 4.016 4.321 0.163 - 6CAP H86 195 3.947 4.472 0.321 - 6CAP H87 196 3.783 4.460 0.251 - 6CAP H88 197 3.799 4.443 0.426 - 4.32920 4.32920 4.32920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206200.0 - 197 - 1TET C1 1 4.410 3.002 0.655 - 1TET O1 2 4.350 3.086 0.719 - 1TET C2 3 4.335 2.926 0.558 - 1TET C3 4 4.398 2.824 0.482 - 1TET C4 5 4.326 2.754 0.388 - 1TET C5 6 4.190 2.777 0.368 - 1TET C6 7 4.124 2.695 0.266 - 1TET C7 8 4.052 2.750 0.156 - 1TET C8 9 4.007 2.665 0.049 - 1TET C9 10 4.014 2.530 0.070 - 1TET O2 11 3.963 2.449 -0.029 - 1TET C10 12 3.961 2.311 -0.005 - 1TET C11 13 4.067 2.473 0.189 - 1TET C12 14 4.124 2.555 0.287 - 1TET C13 15 4.035 2.893 0.141 - 1TET C14 16 4.140 2.984 0.145 - 1TET C15 17 4.112 3.117 0.132 - 1TET C16 18 3.981 3.169 0.125 - 1TET C17 19 3.872 3.084 0.127 - 1TET C18 20 3.899 2.947 0.134 - 1TET C19 21 3.729 3.138 0.125 - 1TET N1 22 3.723 3.216 -0.000 - 1TET C20 23 3.698 3.222 0.243 - 1TET C21 24 4.126 2.878 0.440 - 1TET C22 25 4.198 2.948 0.536 - 1TET H1 26 4.500 2.789 0.494 - 1TET H2 27 4.378 2.682 0.326 - 1TET H3 28 3.980 2.710 -0.045 - 1TET H4 29 3.910 2.262 -0.089 - 1TET H5 30 3.899 2.291 0.083 - 1TET H6 31 4.063 2.271 -0.002 - 1TET H7 32 4.067 2.366 0.203 - 1TET H8 33 4.164 2.507 0.376 - 1TET H9 34 4.243 2.951 0.146 - 1TET H10 35 4.190 3.193 0.132 - 1TET H11 36 3.968 3.276 0.125 - 1TET H12 37 3.814 2.880 0.138 - 1TET H13 38 3.660 3.053 0.119 - 1TET H14 39 3.785 3.297 -0.003 - 1TET H15 40 3.755 3.316 0.244 - 1TET H16 41 3.716 3.165 0.334 - 1TET H17 42 3.593 3.252 0.232 - 1TET H18 43 4.019 2.893 0.429 - 1TET H19 44 4.147 3.028 0.587 - 2TET C23 45 3.633 3.205 -0.103 - 2TET O3 46 3.541 3.126 -0.080 - 2TET C24 47 3.646 3.278 -0.238 - 2TET C25 48 3.727 3.396 -0.252 - 2TET C26 49 3.727 3.468 -0.369 - 2TET C27 50 3.653 3.427 -0.478 - 2TET C28 51 3.634 3.512 -0.598 - 2TET C29 52 3.744 3.569 -0.672 - 2TET C30 53 3.719 3.667 -0.773 - 2TET C31 54 3.583 3.714 -0.792 - 2TET O4 55 3.548 3.805 -0.886 - 2TET C32 56 3.647 3.839 -0.984 - 2TET C33 57 3.478 3.647 -0.724 - 2TET C34 58 3.506 3.556 -0.626 - 2TET C35 59 3.882 3.535 -0.638 - 2TET C36 60 3.928 3.400 -0.639 - 2TET C37 61 4.065 3.367 -0.630 - 2TET C38 62 4.158 3.468 -0.617 - 2TET C39 63 4.119 3.603 -0.604 - 2TET C40 64 3.977 3.638 -0.612 - 2TET C41 65 4.227 3.711 -0.594 - 2TET N2 66 4.207 3.779 -0.463 - 2TET C42 67 4.230 3.808 -0.716 - 2TET C43 68 3.576 3.310 -0.466 - 2TET C44 69 3.581 3.232 -0.353 - 2TET H20 70 3.789 3.435 -0.172 - 2TET H21 71 3.798 3.550 -0.374 - 2TET H22 72 3.800 3.713 -0.828 - 2TET H23 73 3.687 3.748 -1.028 - 2TET H24 74 3.732 3.895 -0.944 - 2TET H25 75 3.606 3.902 -1.063 - 2TET H26 76 3.376 3.680 -0.733 - 2TET H27 77 3.427 3.527 -0.557 - 2TET H28 78 3.859 3.322 -0.670 - 2TET H29 79 4.088 3.262 -0.625 - 2TET H30 80 4.262 3.442 -0.605 - 2TET H31 81 3.942 3.741 -0.606 - 2TET H32 82 4.322 3.659 -0.596 - 2TET H33 83 4.120 3.767 -0.413 - 2TET H34 84 4.245 3.756 -0.811 - 2TET H35 85 4.319 3.870 -0.703 - 2TET H36 86 4.139 3.868 -0.717 - 2TET H37 87 3.516 3.279 -0.552 - 2TET H38 88 3.532 3.135 -0.344 - 3TET C45 89 4.309 3.841 -0.389 - 3TET O5 90 4.422 3.831 -0.439 - 3TET C46 91 4.297 3.912 -0.263 - 3TET C47 92 4.411 3.971 -0.199 - 3TET C48 93 4.402 4.033 -0.075 - 3TET C49 94 4.286 4.024 -0.001 - 3TET C50 95 4.284 4.075 0.137 - 3TET C51 96 4.256 4.000 0.252 - 3TET C52 97 4.266 4.050 0.382 - 3TET C53 98 4.301 4.189 0.406 - 3TET O6 99 4.314 4.246 0.531 - 3TET C54 100 4.320 4.160 0.650 - 3TET C55 101 4.319 4.263 0.292 - 3TET C56 102 4.312 4.209 0.162 - 3TET C57 103 4.231 3.854 0.245 - 3TET C58 104 4.332 3.758 0.207 - 3TET C59 105 4.303 3.618 0.204 - 3TET C60 106 4.175 3.576 0.241 - 3TET C61 107 4.074 3.668 0.275 - 3TET C62 108 4.107 3.802 0.274 - 3TET C63 109 3.934 3.625 0.292 - 3TET N3 110 3.855 3.690 0.189 - 3TET C64 111 3.877 3.666 0.426 - 3TET C65 112 4.173 3.973 -0.062 - 3TET C66 113 4.178 3.910 -0.191 - 3TET H39 114 4.504 3.972 -0.256 - 3TET H40 115 4.488 4.079 -0.029 - 3TET H41 116 4.246 3.987 0.468 - 3TET H42 117 4.357 4.222 0.732 - 3TET H43 118 4.388 4.075 0.643 - 3TET H44 119 4.221 4.113 0.661 - 3TET H45 120 4.342 4.369 0.302 - 3TET H46 121 4.327 4.270 0.074 - 3TET H47 122 4.421 3.801 0.162 - 3TET H48 123 4.372 3.536 0.179 - 3TET H49 124 4.159 3.469 0.239 - 3TET H50 125 4.026 3.872 0.294 - 3TET H51 126 3.922 3.516 0.292 - 3TET H52 127 3.826 3.786 0.199 - 3TET H53 128 3.772 3.637 0.434 - 3TET H54 129 3.886 3.772 0.445 - 3TET H55 130 3.924 3.610 0.507 - 3TET H56 131 4.078 3.976 -0.010 - 3TET H57 132 4.089 3.866 -0.234 - 4TET C67 133 3.794 3.625 0.083 - 4TET O7 134 3.805 3.503 0.073 - 4TET C68 135 3.718 3.706 -0.010 - 4TET C69 136 3.607 3.650 -0.078 - 4TET C70 137 3.540 3.720 -0.180 - 4TET C71 138 3.576 3.847 -0.208 - 4TET C72 139 3.496 3.920 -0.309 - 4TET C73 140 3.444 4.045 -0.275 - 4TET C74 141 3.363 4.114 -0.373 - 4TET C75 142 3.336 4.057 -0.496 - 4TET O8 143 3.269 4.125 -0.589 - 4TET C76 144 3.293 4.270 -0.598 - 4TET C77 145 3.374 3.929 -0.524 - 4TET C78 146 3.450 3.862 -0.429 - 4TET C79 147 3.462 4.115 -0.147 - 4TET C80 148 3.512 4.248 -0.147 - 4TET C81 149 3.515 4.327 -0.036 - 4TET C82 150 3.475 4.272 0.089 - 4TET C83 151 3.429 4.137 0.096 - 4TET C84 152 3.416 4.070 -0.023 - 4TET C85 153 3.404 4.065 0.230 - 4TET N4 154 3.513 3.975 0.265 - 4TET C86 155 3.282 3.975 0.237 - 4TET C87 156 3.681 3.912 -0.137 - 4TET C88 157 3.748 3.840 -0.040 - 4TET H58 158 3.583 3.547 -0.055 - 4TET H59 159 3.456 3.670 -0.228 - 4TET H60 160 3.312 4.206 -0.345 - 4TET H61 161 3.265 4.304 -0.699 - 4TET H62 162 3.397 4.298 -0.579 - 4TET H63 163 3.222 4.318 -0.531 - 4TET H64 164 3.342 3.883 -0.617 - 4TET H65 165 3.479 3.759 -0.445 - 4TET H66 166 3.547 4.287 -0.242 - 4TET H67 167 3.549 4.430 -0.036 - 4TET H68 168 3.488 4.331 0.178 - 4TET H69 169 3.384 3.966 -0.019 - 4TET H70 170 3.400 4.146 0.303 - 4TET H71 171 3.505 3.881 0.226 - 4TET H72 172 3.275 3.899 0.157 - 4TET H73 173 3.198 4.042 0.217 - 4TET H74 174 3.265 3.928 0.335 - 4TET H75 175 3.720 4.009 -0.163 - 4TET H76 176 3.831 3.877 0.021 - 5CAP C89 177 4.620 3.028 0.781 - 5CAP O9 178 4.545 2.970 0.668 - 5CAP H77 179 4.631 3.135 0.760 - 5CAP H78 180 4.717 2.980 0.795 - 5CAP H79 181 4.569 3.022 0.877 - 6CAP C90 182 3.872 4.147 0.443 - 6CAP C91 183 3.804 4.188 0.313 - 6CAP C92 184 3.889 4.162 0.187 - 6CAP C93 185 3.790 4.345 0.306 - 6CAP O10 186 3.670 4.140 0.310 - 6CAP C94 187 3.642 4.011 0.283 - 6CAP O11 188 3.720 3.920 0.256 - 6CAP H80 189 3.956 4.215 0.462 - 6CAP H81 190 3.907 4.043 0.443 - 6CAP H82 191 3.801 4.161 0.525 - 6CAP H83 192 3.825 4.184 0.102 - 6CAP H84 193 3.917 4.056 0.191 - 6CAP H85 194 3.975 4.228 0.178 - 6CAP H86 195 3.889 4.393 0.304 - 6CAP H87 196 3.732 4.371 0.216 - 6CAP H88 197 3.741 4.384 0.395 - 4.31884 4.31884 4.31884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206400.0 - 197 - 1TET C1 1 4.516 2.934 0.560 - 1TET O1 2 4.482 3.017 0.644 - 1TET C2 3 4.410 2.864 0.487 - 1TET C3 4 4.278 2.902 0.494 - 1TET C4 5 4.181 2.832 0.426 - 1TET C5 6 4.208 2.722 0.348 - 1TET C6 7 4.105 2.655 0.271 - 1TET C7 8 4.013 2.729 0.191 - 1TET C8 9 3.905 2.653 0.133 - 1TET C9 10 3.888 2.515 0.151 - 1TET O2 11 3.780 2.455 0.097 - 1TET C10 12 3.750 2.318 0.128 - 1TET C11 13 3.978 2.449 0.226 - 1TET C12 14 4.085 2.516 0.286 - 1TET C13 15 4.011 2.879 0.163 - 1TET C14 16 4.126 2.958 0.132 - 1TET C15 17 4.124 3.092 0.099 - 1TET C16 18 3.997 3.155 0.103 - 1TET C17 19 3.883 3.081 0.134 - 1TET C18 20 3.890 2.950 0.165 - 1TET C19 21 3.748 3.148 0.135 - 1TET N1 22 3.738 3.235 0.019 - 1TET C20 23 3.724 3.226 0.263 - 1TET C21 24 4.340 2.685 0.332 - 1TET C22 25 4.440 2.750 0.410 - 1TET H1 26 4.252 2.997 0.541 - 1TET H2 27 4.078 2.865 0.427 - 1TET H3 28 3.830 2.703 0.075 - 1TET H4 29 3.753 2.307 0.236 - 1TET H5 30 3.816 2.249 0.076 - 1TET H6 31 3.650 2.290 0.095 - 1TET H7 32 3.977 2.343 0.249 - 1TET H8 33 4.150 2.462 0.353 - 1TET H9 34 4.224 2.912 0.130 - 1TET H10 35 4.213 3.151 0.083 - 1TET H11 36 3.995 3.263 0.086 - 1TET H12 37 3.798 2.896 0.186 - 1TET H13 38 3.676 3.067 0.122 - 1TET H14 39 3.772 3.331 0.027 - 1TET H15 40 3.808 3.291 0.289 - 1TET H16 41 3.719 3.149 0.340 - 1TET H17 42 3.629 3.280 0.268 - 1TET H18 43 4.374 2.616 0.255 - 1TET H19 44 4.543 2.715 0.402 - 2TET C23 45 3.688 3.194 -0.105 - 2TET O3 46 3.632 3.088 -0.106 - 2TET C24 47 3.690 3.277 -0.229 - 2TET C25 48 3.604 3.250 -0.329 - 2TET C26 49 3.600 3.327 -0.445 - 2TET C27 50 3.686 3.439 -0.463 - 2TET C28 51 3.682 3.523 -0.584 - 2TET C29 52 3.794 3.576 -0.654 - 2TET C30 53 3.776 3.669 -0.756 - 2TET C31 54 3.649 3.703 -0.802 - 2TET O4 55 3.649 3.788 -0.904 - 2TET C32 56 3.534 3.787 -0.993 - 2TET C33 57 3.538 3.644 -0.733 - 2TET C34 58 3.557 3.554 -0.628 - 2TET C35 59 3.931 3.536 -0.610 - 2TET C36 60 3.975 3.407 -0.587 - 2TET C37 61 4.111 3.382 -0.562 - 2TET C38 62 4.204 3.478 -0.549 - 2TET C39 63 4.167 3.611 -0.575 - 2TET C40 64 4.027 3.637 -0.608 - 2TET C41 65 4.276 3.710 -0.576 - 2TET N2 66 4.258 3.790 -0.456 - 2TET C42 67 4.274 3.779 -0.707 - 2TET C43 68 3.776 3.467 -0.355 - 2TET C44 69 3.774 3.389 -0.237 - 2TET H20 70 3.537 3.164 -0.318 - 2TET H21 71 3.524 3.305 -0.520 - 2TET H22 72 3.862 3.707 -0.812 - 2TET H23 73 3.543 3.868 -1.066 - 2TET H24 74 3.439 3.806 -0.941 - 2TET H25 75 3.525 3.694 -1.049 - 2TET H26 76 3.434 3.665 -0.755 - 2TET H27 77 3.472 3.504 -0.582 - 2TET H28 78 3.903 3.326 -0.594 - 2TET H29 79 4.125 3.276 -0.543 - 2TET H30 80 4.307 3.455 -0.521 - 2TET H31 81 3.999 3.741 -0.621 - 2TET H32 82 4.370 3.655 -0.569 - 2TET H33 83 4.165 3.791 -0.415 - 2TET H34 84 4.190 3.848 -0.715 - 2TET H35 85 4.271 3.704 -0.786 - 2TET H36 86 4.364 3.839 -0.723 - 2TET H37 87 3.846 3.549 -0.357 - 2TET H38 88 3.834 3.427 -0.156 - 3TET C45 89 4.335 3.899 -0.418 - 3TET O5 90 4.433 3.925 -0.486 - 3TET C46 91 4.326 3.952 -0.276 - 3TET C47 92 4.220 3.913 -0.195 - 3TET C48 93 4.215 3.956 -0.060 - 3TET C49 94 4.312 4.037 0.001 - 3TET C50 95 4.298 4.083 0.142 - 3TET C51 96 4.246 3.998 0.244 - 3TET C52 97 4.217 4.054 0.371 - 3TET C53 98 4.233 4.192 0.398 - 3TET O6 99 4.181 4.229 0.517 - 3TET C54 100 4.185 4.362 0.542 - 3TET C55 101 4.297 4.273 0.300 - 3TET C56 102 4.324 4.216 0.173 - 3TET C57 103 4.216 3.856 0.223 - 3TET C58 104 4.313 3.773 0.165 - 3TET C59 105 4.289 3.632 0.157 - 3TET C60 106 4.164 3.582 0.194 - 3TET C61 107 4.069 3.667 0.249 - 3TET C62 108 4.094 3.802 0.267 - 3TET C63 109 3.931 3.603 0.296 - 3TET N3 110 3.839 3.673 0.215 - 3TET C64 111 3.896 3.630 0.440 - 3TET C65 112 4.414 4.080 -0.085 - 3TET C66 113 4.417 4.038 -0.219 - 3TET H39 114 4.149 3.843 -0.239 - 3TET H40 115 4.127 3.926 -0.003 - 3TET H41 116 4.180 3.985 0.446 - 3TET H42 117 4.288 4.395 0.543 - 3TET H43 118 4.139 4.371 0.641 - 3TET H44 119 4.128 4.416 0.465 - 3TET H45 120 4.318 4.378 0.315 - 3TET H46 121 4.353 4.279 0.090 - 3TET H47 122 4.406 3.815 0.128 - 3TET H48 123 4.358 3.559 0.116 - 3TET H49 124 4.144 3.475 0.188 - 3TET H50 125 4.014 3.864 0.308 - 3TET H51 126 3.935 3.498 0.267 - 3TET H52 127 3.805 3.767 0.235 - 3TET H53 128 3.802 3.579 0.463 - 3TET H54 129 3.881 3.735 0.461 - 3TET H55 130 3.976 3.590 0.503 - 3TET H56 131 4.492 4.149 -0.054 - 3TET H57 132 4.498 4.071 -0.282 - 4TET C67 133 3.775 3.614 0.108 - 4TET O7 134 3.800 3.497 0.078 - 4TET C68 135 3.703 3.695 0.017 - 4TET C69 136 3.609 3.641 -0.076 - 4TET C70 137 3.545 3.722 -0.168 - 4TET C71 138 3.584 3.853 -0.186 - 4TET C72 139 3.514 3.929 -0.292 - 4TET C73 140 3.465 4.059 -0.278 - 4TET C74 141 3.392 4.128 -0.386 - 4TET C75 142 3.384 4.065 -0.518 - 4TET O8 143 3.297 4.112 -0.616 - 4TET C76 144 3.223 4.231 -0.591 - 4TET C77 145 3.431 3.940 -0.526 - 4TET C78 146 3.497 3.872 -0.417 - 4TET C79 147 3.464 4.136 -0.148 - 4TET C80 148 3.475 4.280 -0.155 - 4TET C81 149 3.483 4.362 -0.041 - 4TET C82 150 3.450 4.301 0.078 - 4TET C83 151 3.429 4.163 0.088 - 4TET C84 152 3.449 4.083 -0.023 - 4TET C85 153 3.398 4.099 0.222 - 4TET N4 154 3.494 3.987 0.245 - 4TET C86 155 3.259 4.037 0.225 - 4TET C87 156 3.690 3.906 -0.107 - 4TET C88 157 3.750 3.826 -0.012 - 4TET H58 158 3.584 3.535 -0.075 - 4TET H59 159 3.468 3.671 -0.226 - 4TET H60 160 3.341 4.221 -0.367 - 4TET H61 161 3.289 4.316 -0.570 - 4TET H62 162 3.164 4.228 -0.498 - 4TET H63 163 3.159 4.263 -0.672 - 4TET H64 164 3.407 3.893 -0.622 - 4TET H65 165 3.532 3.771 -0.438 - 4TET H66 166 3.484 4.328 -0.251 - 4TET H67 167 3.496 4.469 -0.045 - 4TET H68 168 3.453 4.361 0.169 - 4TET H69 169 3.442 3.977 -0.001 - 4TET H70 170 3.400 4.174 0.301 - 4TET H71 171 3.471 3.894 0.209 - 4TET H72 172 3.234 4.015 0.330 - 4TET H73 173 3.255 3.937 0.180 - 4TET H74 174 3.185 4.104 0.181 - 4TET H75 175 3.724 4.008 -0.124 - 4TET H76 176 3.830 3.868 0.048 - 5CAP C89 177 4.741 3.004 0.579 - 5CAP O9 178 4.641 2.931 0.507 - 5CAP H77 179 4.839 2.984 0.537 - 5CAP H78 180 4.750 2.973 0.684 - 5CAP H79 181 4.711 3.109 0.579 - 6CAP C90 182 3.793 4.328 0.384 - 6CAP C91 183 3.794 4.177 0.348 - 6CAP C92 184 3.844 4.095 0.466 - 6CAP C93 185 3.887 4.160 0.228 - 6CAP O10 186 3.662 4.140 0.311 - 6CAP C94 187 3.626 4.012 0.280 - 6CAP O11 188 3.693 3.910 0.280 - 6CAP H80 189 3.887 4.357 0.431 - 6CAP H81 190 3.716 4.349 0.461 - 6CAP H82 191 3.771 4.391 0.298 - 6CAP H83 192 3.940 4.132 0.501 - 6CAP H84 193 3.850 3.990 0.435 - 6CAP H85 194 3.766 4.098 0.543 - 6CAP H86 195 3.986 4.183 0.267 - 6CAP H87 196 3.882 4.057 0.193 - 6CAP H88 197 3.863 4.223 0.141 - 4.31659 4.31659 4.31659 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206800.0 - 197 - 1TET C1 1 4.624 2.937 0.296 - 1TET O1 2 4.612 3.054 0.328 - 1TET C2 3 4.500 2.853 0.307 - 1TET C3 4 4.497 2.711 0.298 - 1TET C4 5 4.370 2.644 0.299 - 1TET C5 6 4.243 2.703 0.312 - 1TET C6 7 4.113 2.631 0.308 - 1TET C7 8 4.003 2.683 0.244 - 1TET C8 9 3.884 2.611 0.251 - 1TET C9 10 3.868 2.492 0.323 - 1TET O2 11 3.749 2.418 0.327 - 1TET C10 12 3.730 2.301 0.410 - 1TET C11 13 3.987 2.447 0.386 - 1TET C12 14 4.107 2.514 0.380 - 1TET C13 15 4.003 2.809 0.161 - 1TET C14 16 4.102 2.825 0.058 - 1TET C15 17 4.098 2.935 -0.022 - 1TET C16 18 4.007 3.036 0.002 - 1TET C17 19 3.916 3.030 0.107 - 1TET C18 20 3.918 2.914 0.187 - 1TET C19 21 3.820 3.145 0.135 - 1TET N1 22 3.789 3.227 0.022 - 1TET C20 23 3.882 3.243 0.240 - 1TET C21 24 4.252 2.842 0.327 - 1TET C22 25 4.374 2.918 0.318 - 1TET H1 26 4.583 2.648 0.281 - 1TET H2 27 4.372 2.535 0.294 - 1TET H3 28 3.794 2.650 0.204 - 1TET H4 29 3.819 2.240 0.398 - 1TET H5 30 3.643 2.245 0.374 - 1TET H6 31 3.719 2.330 0.516 - 1TET H7 32 3.988 2.359 0.450 - 1TET H8 33 4.192 2.475 0.436 - 1TET H9 34 4.177 2.750 0.038 - 1TET H10 35 4.167 2.951 -0.105 - 1TET H11 36 4.001 3.118 -0.069 - 1TET H12 37 3.855 2.908 0.276 - 1TET H13 38 3.726 3.111 0.178 - 1TET H14 39 3.800 3.328 0.027 - 1TET H15 40 3.951 3.306 0.183 - 1TET H16 41 3.933 3.183 0.317 - 1TET H17 42 3.805 3.307 0.284 - 1TET H18 43 4.162 2.900 0.342 - 1TET H19 44 4.370 3.025 0.333 - 2TET C23 45 3.720 3.180 -0.089 - 2TET O3 46 3.675 3.067 -0.099 - 2TET C24 47 3.707 3.261 -0.214 - 2TET C25 48 3.767 3.388 -0.219 - 2TET C26 49 3.734 3.470 -0.331 - 2TET C27 50 3.652 3.428 -0.433 - 2TET C28 51 3.631 3.512 -0.550 - 2TET C29 52 3.732 3.579 -0.621 - 2TET C30 53 3.693 3.656 -0.733 - 2TET C31 54 3.557 3.687 -0.760 - 2TET O4 55 3.511 3.777 -0.853 - 2TET C32 56 3.600 3.815 -0.957 - 2TET C33 57 3.466 3.621 -0.681 - 2TET C34 58 3.498 3.530 -0.586 - 2TET C35 59 3.881 3.557 -0.611 - 2TET C36 60 3.933 3.424 -0.588 - 2TET C37 61 4.071 3.403 -0.571 - 2TET C38 62 4.160 3.508 -0.574 - 2TET C39 63 4.114 3.634 -0.604 - 2TET C40 64 3.972 3.660 -0.616 - 2TET C41 65 4.211 3.751 -0.590 - 2TET N2 66 4.210 3.814 -0.459 - 2TET C42 67 4.200 3.859 -0.692 - 2TET C43 68 3.595 3.297 -0.426 - 2TET C44 69 3.623 3.214 -0.318 - 2TET H20 70 3.830 3.425 -0.139 - 2TET H21 71 3.777 3.568 -0.348 - 2TET H22 72 3.770 3.703 -0.794 - 2TET H23 73 3.662 3.895 -0.914 - 2TET H24 74 3.541 3.861 -1.037 - 2TET H25 75 3.648 3.727 -1.003 - 2TET H26 76 3.368 3.653 -0.713 - 2TET H27 77 3.421 3.478 -0.529 - 2TET H28 78 3.863 3.342 -0.574 - 2TET H29 79 4.111 3.305 -0.555 - 2TET H30 80 4.264 3.496 -0.546 - 2TET H31 81 3.944 3.763 -0.628 - 2TET H32 82 4.313 3.713 -0.600 - 2TET H33 83 4.126 3.807 -0.401 - 2TET H34 84 4.102 3.904 -0.679 - 2TET H35 85 4.205 3.817 -0.793 - 2TET H36 86 4.282 3.931 -0.680 - 2TET H37 87 3.543 3.270 -0.517 - 2TET H38 88 3.575 3.116 -0.314 - 3TET C45 89 4.309 3.881 -0.395 - 3TET O5 90 4.416 3.887 -0.458 - 3TET C46 91 4.300 3.930 -0.253 - 3TET C47 92 4.412 3.952 -0.170 - 3TET C48 93 4.402 3.999 -0.038 - 3TET C49 94 4.276 4.017 0.021 - 3TET C50 95 4.269 4.063 0.158 - 3TET C51 96 4.211 3.981 0.257 - 3TET C52 97 4.200 4.030 0.388 - 3TET C53 98 4.247 4.163 0.418 - 3TET O6 99 4.243 4.218 0.545 - 3TET C54 100 4.195 4.142 0.654 - 3TET C55 101 4.303 4.240 0.323 - 3TET C56 102 4.309 4.192 0.189 - 3TET C57 103 4.174 3.841 0.230 - 3TET C58 104 4.266 3.743 0.192 - 3TET C59 105 4.227 3.611 0.198 - 3TET C60 106 4.104 3.579 0.242 - 3TET C61 107 4.011 3.668 0.285 - 3TET C62 108 4.044 3.803 0.273 - 3TET C63 109 3.872 3.629 0.319 - 3TET N3 110 3.792 3.699 0.219 - 3TET C64 111 3.827 3.672 0.456 - 3TET C65 112 4.163 3.990 -0.060 - 3TET C66 113 4.178 3.951 -0.192 - 3TET H39 114 4.510 3.935 -0.213 - 3TET H40 115 4.493 4.012 0.020 - 3TET H41 116 4.159 3.964 0.463 - 3TET H42 117 4.161 4.200 0.741 - 3TET H43 118 4.264 4.062 0.684 - 3TET H44 119 4.096 4.100 0.627 - 3TET H45 120 4.334 4.343 0.338 - 3TET H46 121 4.361 4.249 0.113 - 3TET H47 122 4.364 3.785 0.172 - 3TET H48 123 4.291 3.530 0.166 - 3TET H49 124 4.080 3.473 0.244 - 3TET H50 125 3.978 3.874 0.322 - 3TET H51 126 3.856 3.521 0.319 - 3TET H52 127 3.768 3.796 0.239 - 3TET H53 128 3.899 3.634 0.529 - 3TET H54 129 3.732 3.623 0.481 - 3TET H55 130 3.808 3.780 0.464 - 3TET H56 131 4.062 4.003 -0.023 - 3TET H57 132 4.087 3.938 -0.251 - 4TET C67 133 3.747 3.642 0.104 - 4TET O7 134 3.769 3.520 0.085 - 4TET C68 135 3.685 3.723 -0.008 - 4TET C69 136 3.582 3.668 -0.081 - 4TET C70 137 3.518 3.746 -0.175 - 4TET C71 138 3.553 3.877 -0.195 - 4TET C72 139 3.486 3.951 -0.307 - 4TET C73 140 3.441 4.088 -0.300 - 4TET C74 141 3.382 4.146 -0.413 - 4TET C75 142 3.358 4.071 -0.531 - 4TET O8 143 3.313 4.130 -0.649 - 4TET C76 144 3.260 4.262 -0.661 - 4TET C77 145 3.390 3.942 -0.537 - 4TET C78 146 3.461 3.886 -0.430 - 4TET C79 147 3.459 4.174 -0.179 - 4TET C80 148 3.514 4.304 -0.190 - 4TET C81 149 3.537 4.380 -0.075 - 4TET C82 150 3.507 4.328 0.048 - 4TET C83 151 3.449 4.200 0.060 - 4TET C84 152 3.425 4.125 -0.053 - 4TET C85 153 3.430 4.131 0.195 - 4TET N4 154 3.545 4.044 0.213 - 4TET C86 155 3.297 4.061 0.220 - 4TET C87 156 3.663 3.932 -0.133 - 4TET C88 157 3.722 3.854 -0.032 - 4TET H58 158 3.544 3.569 -0.063 - 4TET H59 159 3.438 3.699 -0.231 - 4TET H60 160 3.360 4.252 -0.412 - 4TET H61 161 3.200 4.271 -0.753 - 4TET H62 162 3.343 4.330 -0.677 - 4TET H63 163 3.209 4.298 -0.571 - 4TET H64 164 3.381 3.879 -0.626 - 4TET H65 165 3.496 3.784 -0.448 - 4TET H66 166 3.549 4.346 -0.283 - 4TET H67 167 3.571 4.483 -0.082 - 4TET H68 168 3.521 4.388 0.137 - 4TET H69 169 3.384 4.025 -0.038 - 4TET H70 170 3.442 4.209 0.270 - 4TET H71 171 3.549 3.962 0.154 - 4TET H72 172 3.219 4.139 0.214 - 4TET H73 173 3.302 4.007 0.314 - 4TET H74 174 3.267 3.982 0.149 - 4TET H75 175 3.689 4.034 -0.155 - 4TET H76 176 3.810 3.895 0.017 - 5CAP C89 177 4.848 2.967 0.260 - 5CAP O9 178 4.737 2.879 0.259 - 5CAP H77 179 4.859 3.028 0.349 - 5CAP H78 180 4.835 3.043 0.181 - 5CAP H79 181 4.942 2.913 0.247 - 6CAP C90 182 3.859 4.164 0.496 - 6CAP C91 183 3.808 4.244 0.371 - 6CAP C92 184 3.915 4.251 0.266 - 6CAP C93 185 3.770 4.387 0.429 - 6CAP O10 186 3.681 4.201 0.319 - 6CAP C94 187 3.668 4.078 0.266 - 6CAP O11 188 3.743 3.986 0.269 - 6CAP H80 189 3.893 4.065 0.467 - 6CAP H81 190 3.787 4.162 0.578 - 6CAP H82 191 3.940 4.233 0.528 - 6CAP H83 192 3.999 4.297 0.320 - 6CAP H84 193 3.907 4.323 0.183 - 6CAP H85 194 3.940 4.153 0.225 - 6CAP H86 195 3.684 4.381 0.497 - 6CAP H87 196 3.854 4.429 0.483 - 6CAP H88 197 3.740 4.449 0.343 - 4.31885 4.31885 4.31885 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 207400.0 - 197 - 1TET C1 1 4.340 3.174 0.714 - 1TET O1 2 4.256 3.260 0.741 - 1TET C2 3 4.299 3.063 0.625 - 1TET C3 4 4.391 2.965 0.583 - 1TET C4 5 4.356 2.859 0.496 - 1TET C5 6 4.223 2.847 0.450 - 1TET C6 7 4.175 2.733 0.362 - 1TET C7 8 4.098 2.747 0.242 - 1TET C8 9 4.033 2.630 0.192 - 1TET C9 10 4.040 2.502 0.256 - 1TET O2 11 3.978 2.396 0.199 - 1TET C10 12 3.953 2.278 0.281 - 1TET C11 13 4.124 2.493 0.372 - 1TET C12 14 4.191 2.604 0.420 - 1TET C13 15 4.091 2.873 0.170 - 1TET C14 16 4.198 2.961 0.144 - 1TET C15 17 4.175 3.085 0.083 - 1TET C16 18 4.050 3.121 0.037 - 1TET C17 19 3.949 3.028 0.046 - 1TET C18 20 3.969 2.908 0.114 - 1TET C19 21 3.805 3.062 0.005 - 1TET N1 22 3.798 3.159 -0.101 - 1TET C20 23 3.740 3.129 0.127 - 1TET C21 24 4.131 2.942 0.495 - 1TET C22 25 4.168 3.041 0.578 - 1TET H1 26 4.495 2.967 0.615 - 1TET H2 27 4.427 2.781 0.470 - 1TET H3 28 3.980 2.636 0.096 - 1TET H4 29 3.936 2.309 0.385 - 1TET H5 30 4.038 2.209 0.284 - 1TET H6 31 3.866 2.223 0.244 - 1TET H7 32 4.136 2.400 0.426 - 1TET H8 33 4.238 2.599 0.517 - 1TET H9 34 4.293 2.935 0.188 - 1TET H10 35 4.260 3.154 0.088 - 1TET H11 36 4.029 3.221 0.003 - 1TET H12 37 3.888 2.836 0.126 - 1TET H13 38 3.747 2.972 -0.019 - 1TET H14 39 3.796 3.259 -0.078 - 1TET H15 40 3.640 3.168 0.104 - 1TET H16 41 3.798 3.213 0.167 - 1TET H17 42 3.722 3.063 0.211 - 1TET H18 43 4.027 2.928 0.466 - 1TET H19 44 4.097 3.113 0.619 - 2TET C23 45 3.758 3.135 -0.237 - 2TET O3 46 3.751 3.012 -0.268 - 2TET C24 47 3.725 3.240 -0.329 - 2TET C25 48 3.766 3.375 -0.307 - 2TET C26 49 3.733 3.472 -0.401 - 2TET C27 50 3.661 3.442 -0.515 - 2TET C28 51 3.624 3.552 -0.612 - 2TET C29 52 3.714 3.640 -0.668 - 2TET C30 53 3.667 3.740 -0.758 - 2TET C31 54 3.537 3.745 -0.806 - 2TET O4 55 3.496 3.844 -0.900 - 2TET C32 56 3.570 3.967 -0.920 - 2TET C33 57 3.449 3.660 -0.745 - 2TET C34 58 3.491 3.568 -0.650 - 2TET C35 59 3.860 3.629 -0.656 - 2TET C36 60 3.925 3.500 -0.666 - 2TET C37 61 4.058 3.490 -0.670 - 2TET C38 62 4.133 3.605 -0.648 - 2TET C39 63 4.076 3.732 -0.627 - 2TET C40 64 3.935 3.742 -0.633 - 2TET C41 65 4.160 3.853 -0.618 - 2TET N2 66 4.157 3.905 -0.483 - 2TET C42 67 4.120 3.962 -0.719 - 2TET C43 68 3.600 3.316 -0.522 - 2TET C44 69 3.634 3.215 -0.436 - 2TET H20 70 3.833 3.403 -0.225 - 2TET H21 71 3.772 3.572 -0.393 - 2TET H22 72 3.746 3.799 -0.804 - 2TET H23 73 3.519 4.034 -0.989 - 2TET H24 74 3.661 3.935 -0.972 - 2TET H25 75 3.599 4.005 -0.822 - 2TET H26 76 3.346 3.671 -0.780 - 2TET H27 77 3.421 3.503 -0.599 - 2TET H28 78 3.864 3.412 -0.681 - 2TET H29 79 4.096 3.393 -0.697 - 2TET H30 80 4.241 3.602 -0.651 - 2TET H31 81 3.888 3.836 -0.608 - 2TET H32 82 4.263 3.824 -0.642 - 2TET H33 83 4.081 3.875 -0.421 - 2TET H34 84 4.192 4.045 -0.727 - 2TET H35 85 4.023 4.005 -0.692 - 2TET H36 86 4.103 3.925 -0.820 - 2TET H37 87 3.543 3.298 -0.612 - 2TET H38 88 3.590 3.116 -0.438 - 3TET C45 89 4.267 3.958 -0.421 - 3TET O5 90 4.378 3.970 -0.480 - 3TET C46 91 4.253 3.984 -0.271 - 3TET C47 92 4.358 4.056 -0.205 - 3TET C48 93 4.362 4.063 -0.067 - 3TET C49 94 4.256 4.021 0.016 - 3TET C50 95 4.265 4.040 0.167 - 3TET C51 96 4.255 3.931 0.251 - 3TET C52 97 4.268 3.951 0.391 - 3TET C53 98 4.312 4.077 0.443 - 3TET O6 99 4.349 4.095 0.573 - 3TET C54 100 4.357 3.986 0.667 - 3TET C55 101 4.331 4.183 0.356 - 3TET C56 102 4.306 4.166 0.224 - 3TET C57 103 4.239 3.794 0.195 - 3TET C58 104 4.348 3.708 0.153 - 3TET C59 105 4.317 3.581 0.107 - 3TET C60 106 4.191 3.529 0.115 - 3TET C61 107 4.085 3.602 0.165 - 3TET C62 108 4.107 3.737 0.196 - 3TET C63 109 3.946 3.540 0.164 - 3TET N3 110 3.861 3.633 0.095 - 3TET C64 111 3.892 3.524 0.307 - 3TET C65 112 4.141 3.970 -0.047 - 3TET C66 113 4.142 3.944 -0.188 - 3TET H39 114 4.449 4.072 -0.263 - 3TET H40 115 4.452 4.104 -0.023 - 3TET H41 116 4.261 3.868 0.461 - 3TET H42 117 4.420 3.902 0.634 - 3TET H43 118 4.256 3.944 0.673 - 3TET H44 119 4.391 4.004 0.769 - 3TET H45 120 4.362 4.276 0.403 - 3TET H46 121 4.326 4.243 0.150 - 3TET H47 122 4.447 3.752 0.145 - 3TET H48 123 4.400 3.531 0.056 - 3TET H49 124 4.169 3.431 0.071 - 3TET H50 125 4.021 3.796 0.229 - 3TET H51 126 3.946 3.440 0.119 - 3TET H52 127 3.860 3.726 0.137 - 3TET H53 128 3.866 3.618 0.356 - 3TET H54 129 3.961 3.463 0.367 - 3TET H55 130 3.800 3.466 0.294 - 3TET H56 131 4.057 3.948 0.019 - 3TET H57 132 4.048 3.913 -0.231 - 4TET C67 133 3.770 3.593 -0.000 - 4TET O7 134 3.761 3.471 -0.026 - 4TET C68 135 3.700 3.688 -0.084 - 4TET C69 136 3.585 3.642 -0.155 - 4TET C70 137 3.515 3.736 -0.237 - 4TET C71 138 3.556 3.868 -0.243 - 4TET C72 139 3.475 3.961 -0.326 - 4TET C73 140 3.444 4.093 -0.288 - 4TET C74 141 3.376 4.177 -0.379 - 4TET C75 142 3.331 4.130 -0.505 - 4TET O8 143 3.246 4.210 -0.572 - 4TET C76 144 3.213 4.161 -0.698 - 4TET C77 145 3.357 3.994 -0.530 - 4TET C78 146 3.437 3.915 -0.449 - 4TET C79 147 3.463 4.153 -0.149 - 4TET C80 148 3.521 4.280 -0.133 - 4TET C81 149 3.539 4.336 -0.009 - 4TET C82 150 3.509 4.259 0.104 - 4TET C83 151 3.457 4.130 0.094 - 4TET C84 152 3.442 4.077 -0.034 - 4TET C85 153 3.435 4.043 0.216 - 4TET N4 154 3.540 3.944 0.203 - 4TET C86 155 3.301 3.974 0.217 - 4TET C87 156 3.670 3.910 -0.178 - 4TET C88 157 3.745 3.823 -0.098 - 4TET H58 158 3.549 3.539 -0.158 - 4TET H59 159 3.421 3.707 -0.282 - 4TET H60 160 3.358 4.282 -0.356 - 4TET H61 161 3.153 4.228 -0.762 - 4TET H62 162 3.155 4.069 -0.692 - 4TET H63 163 3.303 4.138 -0.755 - 4TET H64 164 3.331 3.951 -0.626 - 4TET H65 165 3.466 3.817 -0.483 - 4TET H66 166 3.547 4.338 -0.221 - 4TET H67 167 3.576 4.437 -0.008 - 4TET H68 168 3.526 4.305 0.201 - 4TET H69 169 3.412 3.973 -0.047 - 4TET H70 170 3.456 4.101 0.307 - 4TET H71 171 3.531 3.883 0.121 - 4TET H72 172 3.219 4.046 0.223 - 4TET H73 173 3.290 3.908 0.304 - 4TET H74 174 3.290 3.906 0.133 - 4TET H75 175 3.699 4.016 -0.177 - 4TET H76 176 3.837 3.857 -0.052 - 5CAP C89 177 4.492 3.265 0.875 - 5CAP O9 178 4.474 3.180 0.761 - 5CAP H77 179 4.421 3.234 0.952 - 5CAP H78 180 4.470 3.366 0.840 - 5CAP H79 181 4.595 3.254 0.911 - 6CAP C90 182 3.889 3.941 0.468 - 6CAP C91 183 3.837 4.062 0.387 - 6CAP C92 184 3.936 4.108 0.278 - 6CAP C93 185 3.823 4.183 0.480 - 6CAP O10 186 3.704 4.049 0.339 - 6CAP C94 187 3.671 3.956 0.244 - 6CAP O11 188 3.750 3.872 0.194 - 6CAP H80 189 3.816 3.912 0.545 - 6CAP H81 190 3.988 3.967 0.506 - 6CAP H82 191 3.894 3.857 0.399 - 6CAP H83 192 4.035 4.127 0.318 - 6CAP H84 193 3.896 4.201 0.234 - 6CAP H85 194 3.937 4.029 0.202 - 6CAP H86 195 3.743 4.159 0.549 - 6CAP H87 196 3.921 4.181 0.529 - 6CAP H88 197 3.801 4.276 0.426 - 4.32584 4.32584 4.32584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 207600.0 - 197 - 1TET C1 1 4.419 2.668 0.642 - 1TET O1 2 4.412 2.768 0.717 - 1TET C2 3 4.323 2.662 0.521 - 1TET C3 4 4.342 2.568 0.423 - 1TET C4 5 4.248 2.549 0.324 - 1TET C5 6 4.126 2.619 0.323 - 1TET C6 7 4.022 2.590 0.222 - 1TET C7 8 3.952 2.692 0.145 - 1TET C8 9 3.852 2.654 0.059 - 1TET C9 10 3.821 2.517 0.040 - 1TET O2 11 3.718 2.487 -0.040 - 1TET C10 12 3.655 2.355 -0.036 - 1TET C11 13 3.893 2.418 0.110 - 1TET C12 14 3.989 2.456 0.199 - 1TET C13 15 3.977 2.835 0.170 - 1TET C14 16 4.106 2.890 0.180 - 1TET C15 17 4.131 3.029 0.187 - 1TET C16 18 4.017 3.115 0.190 - 1TET C17 19 3.890 3.066 0.180 - 1TET C18 20 3.874 2.926 0.167 - 1TET C19 21 3.770 3.160 0.169 - 1TET N1 22 3.783 3.241 0.051 - 1TET C20 23 3.767 3.250 0.295 - 1TET C21 24 4.107 2.711 0.427 - 1TET C22 25 4.201 2.733 0.522 - 1TET H1 26 4.433 2.507 0.424 - 1TET H2 27 4.276 2.479 0.246 - 1TET H3 28 3.787 2.725 0.007 - 1TET H4 29 3.561 2.359 -0.092 - 1TET H5 30 3.629 2.318 0.064 - 1TET H6 31 3.720 2.280 -0.080 - 1TET H7 32 3.890 2.311 0.098 - 1TET H8 33 4.043 2.386 0.260 - 1TET H9 34 4.191 2.824 0.173 - 1TET H10 35 4.234 3.062 0.183 - 1TET H11 36 4.035 3.222 0.201 - 1TET H12 37 3.771 2.892 0.156 - 1TET H13 38 3.676 3.105 0.160 - 1TET H14 39 3.804 3.340 0.061 - 1TET H15 40 3.675 3.307 0.307 - 1TET H16 41 3.843 3.329 0.298 - 1TET H17 42 3.775 3.187 0.384 - 1TET H18 43 4.014 2.766 0.430 - 1TET H19 44 4.194 2.806 0.603 - 2TET C23 45 3.734 3.196 -0.073 - 2TET O3 46 3.701 3.080 -0.084 - 2TET C24 47 3.740 3.276 -0.199 - 2TET C25 48 3.770 3.416 -0.186 - 2TET C26 49 3.764 3.495 -0.304 - 2TET C27 50 3.726 3.440 -0.426 - 2TET C28 51 3.720 3.526 -0.546 - 2TET C29 52 3.831 3.578 -0.607 - 2TET C30 53 3.807 3.656 -0.727 - 2TET C31 54 3.681 3.686 -0.774 - 2TET O4 55 3.675 3.758 -0.885 - 2TET C32 56 3.553 3.818 -0.918 - 2TET C33 57 3.569 3.627 -0.706 - 2TET C34 58 3.591 3.547 -0.595 - 2TET C35 59 3.968 3.544 -0.575 - 2TET C36 60 4.006 3.410 -0.555 - 2TET C37 61 4.133 3.386 -0.517 - 2TET C38 62 4.230 3.485 -0.512 - 2TET C39 63 4.198 3.614 -0.550 - 2TET C40 64 4.063 3.651 -0.575 - 2TET C41 65 4.304 3.717 -0.566 - 2TET N2 66 4.284 3.804 -0.450 - 2TET C42 67 4.289 3.798 -0.699 - 2TET C43 68 3.690 3.310 -0.433 - 2TET C44 69 3.703 3.224 -0.325 - 2TET H20 70 3.793 3.459 -0.088 - 2TET H21 71 3.793 3.599 -0.299 - 2TET H22 72 3.886 3.705 -0.782 - 2TET H23 73 3.574 3.881 -1.005 - 2TET H24 74 3.519 3.883 -0.837 - 2TET H25 75 3.473 3.748 -0.947 - 2TET H26 76 3.475 3.638 -0.759 - 2TET H27 77 3.505 3.496 -0.551 - 2TET H28 78 3.934 3.329 -0.561 - 2TET H29 79 4.151 3.281 -0.492 - 2TET H30 80 4.330 3.458 -0.481 - 2TET H31 81 4.033 3.748 -0.613 - 2TET H32 82 4.404 3.672 -0.570 - 2TET H33 83 4.201 3.791 -0.393 - 2TET H34 84 4.375 3.864 -0.717 - 2TET H35 85 4.209 3.873 -0.697 - 2TET H36 86 4.279 3.735 -0.788 - 2TET H37 87 3.669 3.263 -0.528 - 2TET H38 88 3.667 3.122 -0.333 - 3TET C45 89 4.380 3.888 -0.399 - 3TET O5 90 4.487 3.908 -0.459 - 3TET C46 91 4.344 3.971 -0.283 - 3TET C47 92 4.429 4.074 -0.240 - 3TET C48 93 4.407 4.153 -0.125 - 3TET C49 94 4.295 4.123 -0.045 - 3TET C50 95 4.277 4.192 0.084 - 3TET C51 96 4.248 4.134 0.212 - 3TET C52 97 4.233 4.212 0.331 - 3TET C53 98 4.241 4.352 0.318 - 3TET O6 99 4.228 4.441 0.426 - 3TET C54 100 4.257 4.390 0.557 - 3TET C55 101 4.262 4.407 0.189 - 3TET C56 102 4.283 4.330 0.076 - 3TET C57 103 4.254 3.988 0.231 - 3TET C58 104 4.376 3.922 0.212 - 3TET C59 105 4.374 3.782 0.217 - 3TET C60 106 4.256 3.712 0.240 - 3TET C61 107 4.132 3.782 0.253 - 3TET C62 108 4.134 3.919 0.252 - 3TET C63 109 4.005 3.698 0.268 - 3TET N3 110 3.893 3.736 0.185 - 3TET C64 111 3.956 3.709 0.413 - 3TET C65 112 4.201 4.027 -0.092 - 3TET C66 113 4.229 3.950 -0.209 - 3TET H39 114 4.518 4.094 -0.301 - 3TET H40 115 4.482 4.221 -0.087 - 3TET H41 116 4.201 4.161 0.420 - 3TET H42 117 4.289 4.471 0.622 - 3TET H43 118 4.332 4.310 0.561 - 3TET H44 119 4.160 4.351 0.590 - 3TET H45 120 4.269 4.516 0.184 - 3TET H46 121 4.309 4.389 -0.012 - 3TET H47 122 4.469 3.976 0.193 - 3TET H48 123 4.466 3.726 0.202 - 3TET H49 124 4.258 3.604 0.253 - 3TET H50 125 4.042 3.973 0.273 - 3TET H51 126 4.031 3.594 0.244 - 3TET H52 127 3.874 3.836 0.186 - 3TET H53 128 3.866 3.648 0.424 - 3TET H54 129 3.932 3.810 0.445 - 3TET H55 130 4.037 3.668 0.474 - 3TET H56 131 4.111 4.005 -0.035 - 3TET H57 132 4.157 3.875 -0.239 - 4TET C67 133 3.801 3.654 0.121 - 4TET O7 134 3.799 3.530 0.139 - 4TET C68 135 3.706 3.705 0.023 - 4TET C69 136 3.584 3.639 -0.016 - 4TET C70 137 3.504 3.695 -0.117 - 4TET C71 138 3.540 3.812 -0.185 - 4TET C72 139 3.454 3.869 -0.292 - 4TET C73 140 3.417 4.006 -0.286 - 4TET C74 141 3.348 4.058 -0.397 - 4TET C75 142 3.307 3.978 -0.507 - 4TET O8 143 3.243 4.024 -0.618 - 4TET C76 144 3.124 4.084 -0.581 - 4TET C77 145 3.341 3.842 -0.506 - 4TET C78 146 3.419 3.788 -0.399 - 4TET C79 147 3.446 4.107 -0.172 - 4TET C80 148 3.489 4.240 -0.195 - 4TET C81 149 3.519 4.336 -0.098 - 4TET C82 150 3.508 4.298 0.035 - 4TET C83 151 3.466 4.171 0.063 - 4TET C84 152 3.436 4.075 -0.035 - 4TET C85 153 3.450 4.131 0.208 - 4TET N4 154 3.554 4.033 0.234 - 4TET C86 155 3.319 4.071 0.253 - 4TET C87 156 3.653 3.883 -0.139 - 4TET C88 157 3.738 3.829 -0.036 - 4TET H58 158 3.553 3.543 0.026 - 4TET H59 159 3.419 3.636 -0.150 - 4TET H60 160 3.319 4.163 -0.402 - 4TET H61 161 3.081 4.032 -0.494 - 4TET H62 162 3.057 4.083 -0.667 - 4TET H63 163 3.150 4.186 -0.551 - 4TET H64 164 3.321 3.787 -0.598 - 4TET H65 165 3.456 3.686 -0.403 - 4TET H66 166 3.503 4.270 -0.298 - 4TET H67 167 3.545 4.438 -0.123 - 4TET H68 168 3.526 4.371 0.113 - 4TET H69 169 3.405 3.977 -0.002 - 4TET H70 170 3.466 4.220 0.270 - 4TET H71 171 3.555 3.938 0.197 - 4TET H72 172 3.234 4.136 0.230 - 4TET H73 173 3.314 4.060 0.361 - 4TET H74 174 3.297 3.976 0.205 - 4TET H75 175 3.694 3.972 -0.186 - 4TET H76 176 3.830 3.882 -0.012 - 5CAP C89 177 4.610 2.590 0.749 - 5CAP O9 178 4.497 2.559 0.662 - 5CAP H77 179 4.682 2.508 0.746 - 5CAP H78 180 4.576 2.601 0.853 - 5CAP H79 181 4.655 2.687 0.727 - 6CAP C90 182 3.900 4.227 0.408 - 6CAP C91 183 3.809 4.283 0.295 - 6CAP C92 184 3.875 4.270 0.154 - 6CAP C93 185 3.759 4.425 0.321 - 6CAP O10 186 3.688 4.206 0.303 - 6CAP C94 187 3.678 4.080 0.268 - 6CAP O11 188 3.759 3.993 0.282 - 6CAP H80 189 3.943 4.130 0.381 - 6CAP H81 190 3.851 4.216 0.505 - 6CAP H82 191 3.987 4.291 0.426 - 6CAP H83 192 3.961 4.337 0.158 - 6CAP H84 193 3.798 4.291 0.077 - 6CAP H85 194 3.912 4.169 0.131 - 6CAP H86 195 3.697 4.465 0.239 - 6CAP H87 196 3.693 4.421 0.409 - 6CAP H88 197 3.849 4.486 0.333 - 4.33442 4.33442 4.33442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 207800.0 - 197 - 1TET C1 1 3.624 2.664 0.473 - 1TET O1 2 3.519 2.618 0.427 - 1TET C2 3 3.748 2.681 0.396 - 1TET C3 4 3.762 2.631 0.264 - 1TET C4 5 3.878 2.645 0.188 - 1TET C5 6 3.994 2.699 0.246 - 1TET C6 7 4.117 2.698 0.173 - 1TET C7 8 4.187 2.816 0.128 - 1TET C8 9 4.298 2.790 0.045 - 1TET C9 10 4.348 2.664 0.008 - 1TET O2 11 4.449 2.649 -0.082 - 1TET C10 12 4.578 2.685 -0.041 - 1TET C11 13 4.284 2.554 0.059 - 1TET C12 14 4.166 2.570 0.135 - 1TET C13 15 4.147 2.957 0.157 - 1TET C14 16 4.239 3.058 0.188 - 1TET C15 17 4.204 3.190 0.215 - 1TET C16 18 4.068 3.220 0.228 - 1TET C17 19 3.972 3.121 0.196 - 1TET C18 20 4.016 2.992 0.160 - 1TET C19 21 3.825 3.155 0.202 - 1TET N1 22 3.788 3.217 0.075 - 1TET C20 23 3.780 3.252 0.313 - 1TET C21 24 3.990 2.753 0.380 - 1TET C22 25 3.867 2.740 0.450 - 1TET H1 26 3.672 2.585 0.225 - 1TET H2 27 3.882 2.604 0.088 - 1TET H3 28 4.351 2.875 0.001 - 1TET H4 29 4.654 2.634 -0.102 - 1TET H5 30 4.588 2.648 0.061 - 1TET H6 31 4.592 2.793 -0.047 - 1TET H7 32 4.322 2.459 0.025 - 1TET H8 33 4.118 2.480 0.171 - 1TET H9 34 4.344 3.031 0.190 - 1TET H10 35 4.284 3.262 0.227 - 1TET H11 36 4.046 3.324 0.246 - 1TET H12 37 3.944 2.914 0.142 - 1TET H13 38 3.767 3.063 0.215 - 1TET H14 39 3.812 3.316 0.065 - 1TET H15 40 3.814 3.215 0.410 - 1TET H16 41 3.671 3.254 0.310 - 1TET H17 42 3.811 3.357 0.301 - 1TET H18 43 4.073 2.800 0.431 - 1TET H19 44 3.861 2.779 0.550 - 2TET C23 45 3.719 3.158 -0.032 - 2TET O3 46 3.690 3.037 -0.027 - 2TET C24 47 3.695 3.232 -0.157 - 2TET C25 48 3.757 3.353 -0.191 - 2TET C26 49 3.725 3.427 -0.302 - 2TET C27 50 3.628 3.384 -0.386 - 2TET C28 51 3.579 3.458 -0.504 - 2TET C29 52 3.666 3.511 -0.595 - 2TET C30 53 3.622 3.590 -0.698 - 2TET C31 54 3.488 3.620 -0.715 - 2TET O4 55 3.450 3.704 -0.810 - 2TET C32 56 3.319 3.697 -0.870 - 2TET C33 57 3.397 3.570 -0.619 - 2TET C34 58 3.443 3.491 -0.515 - 2TET C35 59 3.817 3.485 -0.591 - 2TET C36 60 3.868 3.349 -0.600 - 2TET C37 61 4.008 3.330 -0.625 - 2TET C38 62 4.097 3.437 -0.636 - 2TET C39 63 4.046 3.562 -0.626 - 2TET C40 64 3.910 3.589 -0.593 - 2TET C41 65 4.141 3.680 -0.641 - 2TET N2 66 4.160 3.743 -0.512 - 2TET C42 67 4.082 3.786 -0.741 - 2TET C43 68 3.554 3.273 -0.349 - 2TET C44 69 3.589 3.192 -0.239 - 2TET H20 70 3.840 3.392 -0.132 - 2TET H21 71 3.778 3.521 -0.313 - 2TET H22 72 3.694 3.634 -0.766 - 2TET H23 73 3.317 3.762 -0.956 - 2TET H24 74 3.235 3.718 -0.803 - 2TET H25 75 3.300 3.594 -0.904 - 2TET H26 76 3.294 3.607 -0.614 - 2TET H27 77 3.384 3.469 -0.427 - 2TET H28 78 3.810 3.259 -0.584 - 2TET H29 79 4.049 3.229 -0.624 - 2TET H30 80 4.202 3.411 -0.649 - 2TET H31 81 3.883 3.694 -0.590 - 2TET H32 82 4.237 3.641 -0.676 - 2TET H33 83 4.098 3.712 -0.437 - 2TET H34 84 4.047 3.743 -0.835 - 2TET H35 85 4.161 3.855 -0.772 - 2TET H36 86 4.002 3.844 -0.692 - 2TET H37 87 3.472 3.244 -0.415 - 2TET H38 88 3.535 3.100 -0.218 - 3TET C45 89 4.276 3.808 -0.474 - 3TET O5 90 4.375 3.795 -0.549 - 3TET C46 91 4.291 3.883 -0.343 - 3TET C47 92 4.202 3.869 -0.232 - 3TET C48 93 4.214 3.939 -0.115 - 3TET C49 94 4.322 4.026 -0.096 - 3TET C50 95 4.333 4.105 0.023 - 3TET C51 96 4.312 4.055 0.153 - 3TET C52 97 4.315 4.142 0.267 - 3TET C53 98 4.341 4.277 0.260 - 3TET O6 99 4.345 4.346 0.376 - 3TET C54 100 4.377 4.485 0.382 - 3TET C55 101 4.355 4.332 0.129 - 3TET C56 102 4.356 4.245 0.010 - 3TET C57 103 4.301 3.910 0.179 - 3TET C58 104 4.402 3.822 0.143 - 3TET C59 105 4.386 3.687 0.158 - 3TET C60 106 4.269 3.632 0.216 - 3TET C61 107 4.176 3.722 0.263 - 3TET C62 108 4.182 3.860 0.232 - 3TET C63 109 4.055 3.662 0.330 - 3TET N3 110 3.940 3.705 0.254 - 3TET C64 111 4.044 3.704 0.471 - 3TET C65 112 4.411 4.038 -0.206 - 3TET C66 113 4.403 3.963 -0.324 - 3TET H39 114 4.115 3.805 -0.239 - 3TET H40 115 4.148 3.932 -0.030 - 3TET H41 116 4.305 4.106 0.369 - 3TET H42 117 4.356 4.516 0.485 - 3TET H43 118 4.311 4.541 0.315 - 3TET H44 119 4.481 4.490 0.348 - 3TET H45 120 4.378 4.437 0.118 - 3TET H46 121 4.379 4.284 -0.089 - 3TET H47 122 4.498 3.860 0.108 - 3TET H48 123 4.460 3.622 0.114 - 3TET H49 124 4.258 3.525 0.226 - 3TET H50 125 4.104 3.926 0.266 - 3TET H51 126 4.059 3.553 0.324 - 3TET H52 127 3.911 3.801 0.271 - 3TET H53 128 3.969 3.650 0.530 - 3TET H54 129 4.021 3.812 0.474 - 3TET H55 130 4.141 3.697 0.522 - 3TET H56 131 4.492 4.108 -0.191 - 3TET H57 132 4.482 3.982 -0.395 - 4TET C67 133 3.898 3.642 0.137 - 4TET O7 134 3.942 3.530 0.104 - 4TET C68 135 3.796 3.712 0.055 - 4TET C69 136 3.693 3.639 0.000 - 4TET C70 137 3.602 3.703 -0.086 - 4TET C71 138 3.625 3.831 -0.135 - 4TET C72 139 3.536 3.901 -0.226 - 4TET C73 140 3.498 4.037 -0.228 - 4TET C74 141 3.422 4.092 -0.329 - 4TET C75 142 3.393 4.012 -0.442 - 4TET O8 143 3.330 4.066 -0.552 - 4TET C76 144 3.389 4.041 -0.680 - 4TET C77 145 3.432 3.876 -0.445 - 4TET C78 146 3.501 3.824 -0.335 - 4TET C79 147 3.523 4.134 -0.121 - 4TET C80 148 3.576 4.262 -0.154 - 4TET C81 149 3.617 4.348 -0.056 - 4TET C82 150 3.601 4.314 0.079 - 4TET C83 151 3.549 4.196 0.119 - 4TET C84 152 3.503 4.107 0.012 - 4TET C85 153 3.534 4.158 0.257 - 4TET N4 154 3.637 4.053 0.276 - 4TET C86 155 3.398 4.109 0.307 - 4TET C87 156 3.734 3.903 -0.081 - 4TET C88 157 3.813 3.845 0.020 - 4TET H58 158 3.682 3.535 0.025 - 4TET H59 159 3.512 3.658 -0.126 - 4TET H60 160 3.386 4.193 -0.337 - 4TET H61 161 3.442 3.945 -0.681 - 4TET H62 162 3.464 4.119 -0.690 - 4TET H63 163 3.321 4.048 -0.764 - 4TET H64 164 3.402 3.811 -0.527 - 4TET H65 165 3.527 3.719 -0.344 - 4TET H66 166 3.588 4.297 -0.255 - 4TET H67 167 3.664 4.442 -0.083 - 4TET H68 168 3.617 4.385 0.159 - 4TET H69 169 3.464 4.008 0.034 - 4TET H70 170 3.562 4.246 0.315 - 4TET H71 171 3.639 3.974 0.212 - 4TET H72 172 3.373 4.018 0.251 - 4TET H73 173 3.316 4.180 0.287 - 4TET H74 174 3.405 4.097 0.415 - 4TET H75 175 3.755 4.004 -0.113 - 4TET H76 176 3.894 3.910 0.053 - 5CAP C89 177 3.507 2.710 0.678 - 5CAP O9 178 3.629 2.708 0.599 - 5CAP H77 179 3.433 2.779 0.636 - 5CAP H78 180 3.533 2.737 0.781 - 5CAP H79 181 3.463 2.610 0.674 - 6CAP C90 182 3.875 4.354 0.532 - 6CAP C91 183 3.903 4.237 0.445 - 6CAP C92 184 3.993 4.134 0.524 - 6CAP C93 185 3.980 4.280 0.320 - 6CAP O10 186 3.776 4.183 0.409 - 6CAP C94 187 3.760 4.075 0.333 - 6CAP O11 188 3.850 3.995 0.307 - 6CAP H80 189 3.821 4.323 0.621 - 6CAP H81 190 3.814 4.427 0.477 - 6CAP H82 191 3.965 4.404 0.569 - 6CAP H83 192 3.938 4.094 0.610 - 6CAP H84 193 4.081 4.180 0.570 - 6CAP H85 194 4.020 4.051 0.459 - 6CAP H86 195 4.080 4.310 0.354 - 6CAP H87 196 4.006 4.197 0.253 - 6CAP H88 197 3.931 4.358 0.262 - 4.31477 4.31477 4.31477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208000.0 - 197 - 1TET C1 1 3.757 2.888 0.672 - 1TET O1 2 3.641 2.848 0.693 - 1TET C2 3 3.837 2.811 0.563 - 1TET C3 4 3.782 2.718 0.479 - 1TET C4 5 3.858 2.661 0.369 - 1TET C5 6 3.981 2.723 0.327 - 1TET C6 7 4.054 2.669 0.207 - 1TET C7 8 4.118 2.750 0.111 - 1TET C8 9 4.195 2.689 0.008 - 1TET C9 10 4.205 2.551 -0.002 - 1TET O2 11 4.281 2.507 -0.105 - 1TET C10 12 4.318 2.367 -0.118 - 1TET C11 13 4.149 2.476 0.099 - 1TET C12 14 4.068 2.533 0.197 - 1TET C13 15 4.102 2.898 0.108 - 1TET C14 16 4.204 2.983 0.082 - 1TET C15 17 4.186 3.123 0.077 - 1TET C16 18 4.060 3.179 0.096 - 1TET C17 19 3.955 3.087 0.122 - 1TET C18 20 3.977 2.952 0.122 - 1TET C19 21 3.808 3.142 0.130 - 1TET N1 22 3.773 3.239 0.022 - 1TET C20 23 3.793 3.210 0.266 - 1TET C21 24 4.033 2.817 0.414 - 1TET C22 25 3.969 2.856 0.533 - 1TET H1 26 3.680 2.681 0.490 - 1TET H2 27 3.814 2.581 0.310 - 1TET H3 28 4.242 2.758 -0.062 - 1TET H4 29 4.360 2.331 -0.025 - 1TET H5 30 4.394 2.355 -0.197 - 1TET H6 31 4.228 2.311 -0.143 - 1TET H7 32 4.161 2.367 0.097 - 1TET H8 33 4.029 2.466 0.273 - 1TET H9 34 4.297 2.929 0.069 - 1TET H10 35 4.270 3.190 0.056 - 1TET H11 36 4.045 3.286 0.079 - 1TET H12 37 3.892 2.887 0.138 - 1TET H13 38 3.738 3.059 0.131 - 1TET H14 39 3.827 3.326 0.015 - 1TET H15 40 3.841 3.157 0.349 - 1TET H16 41 3.686 3.209 0.293 - 1TET H17 42 3.821 3.315 0.263 - 1TET H18 43 4.129 2.864 0.396 - 1TET H19 44 4.026 2.920 0.600 - 2TET C23 45 3.691 3.198 -0.083 - 2TET O3 46 3.622 3.098 -0.065 - 2TET C24 47 3.674 3.280 -0.207 - 2TET C25 48 3.749 3.394 -0.224 - 2TET C26 49 3.728 3.473 -0.343 - 2TET C27 50 3.640 3.423 -0.441 - 2TET C28 51 3.617 3.505 -0.566 - 2TET C29 52 3.724 3.567 -0.636 - 2TET C30 53 3.690 3.639 -0.755 - 2TET C31 54 3.557 3.659 -0.798 - 2TET O4 55 3.535 3.736 -0.910 - 2TET C32 56 3.474 3.672 -1.030 - 2TET C33 57 3.452 3.601 -0.723 - 2TET C34 58 3.481 3.525 -0.606 - 2TET C35 59 3.870 3.558 -0.600 - 2TET C36 60 3.922 3.436 -0.557 - 2TET C37 61 4.063 3.423 -0.531 - 2TET C38 62 4.143 3.537 -0.546 - 2TET C39 63 4.097 3.658 -0.596 - 2TET C40 64 3.961 3.669 -0.618 - 2TET C41 65 4.199 3.761 -0.624 - 2TET N2 66 4.211 3.830 -0.497 - 2TET C42 67 4.155 3.866 -0.732 - 2TET C43 68 3.567 3.304 -0.429 - 2TET C44 69 3.594 3.229 -0.314 - 2TET H20 70 3.820 3.425 -0.148 - 2TET H21 71 3.780 3.568 -0.350 - 2TET H22 72 3.767 3.686 -0.816 - 2TET H23 73 3.389 3.613 -0.995 - 2TET H24 74 3.545 3.602 -1.076 - 2TET H25 75 3.447 3.742 -1.108 - 2TET H26 76 3.347 3.611 -0.748 - 2TET H27 77 3.400 3.475 -0.556 - 2TET H28 78 3.858 3.349 -0.546 - 2TET H29 79 4.105 3.330 -0.492 - 2TET H30 80 4.247 3.524 -0.519 - 2TET H31 81 3.932 3.769 -0.648 - 2TET H32 82 4.288 3.703 -0.652 - 2TET H33 83 4.136 3.825 -0.429 - 2TET H34 84 4.086 3.941 -0.693 - 2TET H35 85 4.110 3.813 -0.816 - 2TET H36 86 4.249 3.910 -0.768 - 2TET H37 87 3.515 3.258 -0.512 - 2TET H38 88 3.553 3.128 -0.311 - 3TET C45 89 4.318 3.916 -0.470 - 3TET O5 90 4.414 3.919 -0.546 - 3TET C46 91 4.330 3.983 -0.338 - 3TET C47 92 4.238 3.968 -0.236 - 3TET C48 93 4.253 4.040 -0.116 - 3TET C49 94 4.359 4.119 -0.086 - 3TET C50 95 4.360 4.176 0.049 - 3TET C51 96 4.334 4.097 0.166 - 3TET C52 97 4.314 4.167 0.284 - 3TET C53 98 4.332 4.299 0.298 - 3TET O6 99 4.310 4.351 0.426 - 3TET C54 100 4.341 4.493 0.441 - 3TET C55 101 4.350 4.378 0.188 - 3TET C56 102 4.368 4.318 0.060 - 3TET C57 103 4.346 3.950 0.163 - 3TET C58 104 4.462 3.878 0.118 - 3TET C59 105 4.460 3.740 0.112 - 3TET C60 106 4.349 3.666 0.154 - 3TET C61 107 4.236 3.735 0.202 - 3TET C62 108 4.241 3.873 0.210 - 3TET C63 109 4.106 3.664 0.247 - 3TET N3 110 3.990 3.720 0.170 - 3TET C64 111 4.080 3.699 0.396 - 3TET C65 112 4.454 4.138 -0.194 - 3TET C66 113 4.440 4.070 -0.315 - 3TET H39 114 4.143 3.914 -0.242 - 3TET H40 115 4.180 4.040 -0.036 - 3TET H41 116 4.290 4.113 0.375 - 3TET H42 117 4.445 4.518 0.422 - 3TET H43 118 4.331 4.530 0.544 - 3TET H44 119 4.279 4.555 0.376 - 3TET H45 120 4.347 4.487 0.187 - 3TET H46 121 4.372 4.380 -0.030 - 3TET H47 122 4.549 3.929 0.078 - 3TET H48 123 4.541 3.688 0.061 - 3TET H49 124 4.362 3.560 0.138 - 3TET H50 125 4.159 3.922 0.261 - 3TET H51 126 4.113 3.555 0.240 - 3TET H52 127 3.958 3.811 0.202 - 3TET H53 128 3.993 3.641 0.427 - 3TET H54 129 4.052 3.803 0.409 - 3TET H55 130 4.170 3.676 0.454 - 3TET H56 131 4.542 4.195 -0.165 - 3TET H57 132 4.515 4.093 -0.390 - 4TET C67 133 3.905 3.646 0.090 - 4TET O7 134 3.920 3.523 0.090 - 4TET C68 135 3.793 3.710 0.014 - 4TET C69 136 3.682 3.630 -0.020 - 4TET C70 137 3.582 3.678 -0.105 - 4TET C71 138 3.584 3.811 -0.149 - 4TET C72 139 3.479 3.863 -0.242 - 4TET C73 140 3.423 3.995 -0.236 - 4TET C74 141 3.330 4.020 -0.333 - 4TET C75 142 3.286 3.934 -0.427 - 4TET O8 143 3.194 3.980 -0.517 - 4TET C76 144 3.155 3.899 -0.630 - 4TET C77 145 3.337 3.802 -0.434 - 4TET C78 146 3.435 3.774 -0.343 - 4TET C79 147 3.466 4.100 -0.142 - 4TET C80 148 3.500 4.235 -0.183 - 4TET C81 149 3.529 4.332 -0.091 - 4TET C82 150 3.534 4.302 0.044 - 4TET C83 151 3.524 4.173 0.086 - 4TET C84 152 3.478 4.072 -0.004 - 4TET C85 153 3.557 4.135 0.228 - 4TET N4 154 3.663 4.032 0.228 - 4TET C86 155 3.446 4.087 0.321 - 4TET C87 156 3.696 3.887 -0.109 - 4TET C88 157 3.803 3.843 -0.026 - 4TET H58 158 3.674 3.528 0.018 - 4TET H59 159 3.505 3.611 -0.140 - 4TET H60 160 3.282 4.118 -0.340 - 4TET H61 161 3.237 3.847 -0.679 - 4TET H62 162 3.098 3.955 -0.703 - 4TET H63 163 3.079 3.833 -0.584 - 4TET H64 164 3.302 3.728 -0.504 - 4TET H65 165 3.486 3.679 -0.354 - 4TET H66 166 3.499 4.252 -0.291 - 4TET H67 167 3.551 4.437 -0.106 - 4TET H68 168 3.556 4.385 0.110 - 4TET H69 169 3.468 3.968 0.025 - 4TET H70 170 3.596 4.224 0.277 - 4TET H71 171 3.678 3.976 0.145 - 4TET H72 172 3.390 4.012 0.263 - 4TET H73 173 3.377 4.167 0.351 - 4TET H74 174 3.490 4.042 0.410 - 4TET H75 175 3.706 3.990 -0.140 - 4TET H76 176 3.884 3.913 -0.008 - 5CAP C89 177 3.764 3.015 0.866 - 5CAP O9 178 3.832 2.974 0.749 - 5CAP H77 179 3.820 3.084 0.930 - 5CAP H78 180 3.732 2.929 0.925 - 5CAP H79 181 3.673 3.074 0.844 - 6CAP C90 182 3.856 4.192 0.640 - 6CAP C91 183 3.876 4.091 0.525 - 6CAP C92 184 3.868 3.954 0.595 - 6CAP C93 185 4.014 4.122 0.467 - 6CAP O10 186 3.770 4.108 0.430 - 6CAP C94 187 3.777 4.038 0.313 - 6CAP O11 188 3.866 3.969 0.269 - 6CAP H80 189 3.761 4.185 0.692 - 6CAP H81 190 3.857 4.295 0.601 - 6CAP H82 191 3.938 4.175 0.709 - 6CAP H83 192 3.871 3.873 0.522 - 6CAP H84 193 3.774 3.949 0.651 - 6CAP H85 194 3.954 3.945 0.662 - 6CAP H86 195 4.040 4.031 0.413 - 6CAP H87 196 4.011 4.207 0.397 - 6CAP H88 197 4.089 4.137 0.544 - 4.32969 4.32969 4.32969 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208400.0 - 197 - 1TET C1 1 3.831 2.919 0.723 - 1TET O1 2 3.735 2.855 0.763 - 1TET C2 3 3.901 2.863 0.608 - 1TET C3 4 3.859 2.742 0.547 - 1TET C4 5 3.937 2.682 0.454 - 1TET C5 6 4.047 2.750 0.397 - 1TET C6 7 4.127 2.693 0.285 - 1TET C7 8 4.158 2.772 0.171 - 1TET C8 9 4.244 2.714 0.075 - 1TET C9 10 4.296 2.581 0.082 - 1TET O2 11 4.384 2.535 -0.017 - 1TET C10 12 4.479 2.432 0.021 - 1TET C11 13 4.248 2.505 0.191 - 1TET C12 14 4.169 2.559 0.290 - 1TET C13 15 4.113 2.916 0.151 - 1TET C14 16 4.219 3.009 0.136 - 1TET C15 17 4.197 3.143 0.106 - 1TET C16 18 4.065 3.187 0.090 - 1TET C17 19 3.957 3.098 0.108 - 1TET C18 20 3.983 2.961 0.141 - 1TET C19 21 3.813 3.141 0.115 - 1TET N1 22 3.788 3.216 -0.004 - 1TET C20 23 3.779 3.223 0.237 - 1TET C21 24 4.094 2.867 0.459 - 1TET C22 25 4.021 2.924 0.561 - 1TET H1 26 3.766 2.693 0.577 - 1TET H2 27 3.895 2.590 0.416 - 1TET H3 28 4.280 2.773 -0.009 - 1TET H4 29 4.517 2.447 0.122 - 1TET H5 30 4.570 2.441 -0.040 - 1TET H6 31 4.441 2.331 0.004 - 1TET H7 32 4.275 2.400 0.198 - 1TET H8 33 4.149 2.506 0.382 - 1TET H9 34 4.320 2.971 0.148 - 1TET H10 35 4.276 3.217 0.104 - 1TET H11 36 4.052 3.294 0.073 - 1TET H12 37 3.909 2.886 0.166 - 1TET H13 38 3.757 3.048 0.115 - 1TET H14 39 3.797 3.317 0.000 - 1TET H15 40 3.676 3.259 0.240 - 1TET H16 41 3.837 3.314 0.226 - 1TET H17 42 3.809 3.169 0.327 - 1TET H18 43 4.189 2.909 0.425 - 1TET H19 44 4.054 3.021 0.598 - 2TET C23 45 3.721 3.169 -0.114 - 2TET O3 46 3.684 3.054 -0.117 - 2TET C24 47 3.699 3.256 -0.236 - 2TET C25 48 3.758 3.379 -0.253 - 2TET C26 49 3.722 3.467 -0.354 - 2TET C27 50 3.622 3.424 -0.447 - 2TET C28 51 3.574 3.508 -0.559 - 2TET C29 52 3.658 3.563 -0.653 - 2TET C30 53 3.607 3.641 -0.762 - 2TET C31 54 3.469 3.655 -0.777 - 2TET O4 55 3.421 3.731 -0.883 - 2TET C32 56 3.287 3.757 -0.890 - 2TET C33 57 3.383 3.605 -0.675 - 2TET C34 58 3.437 3.528 -0.569 - 2TET C35 59 3.804 3.545 -0.650 - 2TET C36 60 3.863 3.420 -0.648 - 2TET C37 61 4.000 3.399 -0.635 - 2TET C38 62 4.086 3.514 -0.630 - 2TET C39 63 4.037 3.644 -0.648 - 2TET C40 64 3.895 3.654 -0.654 - 2TET C41 65 4.123 3.763 -0.669 - 2TET N2 66 4.127 3.847 -0.550 - 2TET C42 67 4.076 3.856 -0.783 - 2TET C43 68 3.569 3.299 -0.435 - 2TET C44 69 3.605 3.211 -0.331 - 2TET H20 70 3.828 3.425 -0.182 - 2TET H21 71 3.760 3.568 -0.359 - 2TET H22 72 3.672 3.676 -0.842 - 2TET H23 73 3.253 3.787 -0.791 - 2TET H24 74 3.241 3.672 -0.942 - 2TET H25 75 3.271 3.841 -0.959 - 2TET H26 76 3.276 3.615 -0.678 - 2TET H27 77 3.365 3.493 -0.497 - 2TET H28 78 3.804 3.329 -0.655 - 2TET H29 79 4.040 3.298 -0.623 - 2TET H30 80 4.194 3.503 -0.629 - 2TET H31 81 3.848 3.753 -0.662 - 2TET H32 82 4.226 3.728 -0.682 - 2TET H33 83 4.068 3.821 -0.470 - 2TET H34 84 3.986 3.913 -0.759 - 2TET H35 85 4.069 3.795 -0.874 - 2TET H36 86 4.157 3.930 -0.795 - 2TET H37 87 3.485 3.270 -0.499 - 2TET H38 88 3.563 3.113 -0.313 - 3TET C45 89 4.247 3.906 -0.509 - 3TET O5 90 4.331 3.919 -0.591 - 3TET C46 91 4.271 3.963 -0.373 - 3TET C47 92 4.167 3.956 -0.274 - 3TET C48 93 4.181 4.013 -0.146 - 3TET C49 94 4.304 4.077 -0.116 - 3TET C50 95 4.320 4.122 0.023 - 3TET C51 96 4.302 4.036 0.137 - 3TET C52 97 4.317 4.087 0.269 - 3TET C53 98 4.347 4.219 0.288 - 3TET O6 99 4.370 4.280 0.408 - 3TET C54 100 4.345 4.205 0.525 - 3TET C55 101 4.367 4.304 0.173 - 3TET C56 102 4.346 4.260 0.045 - 3TET C57 103 4.289 3.888 0.125 - 3TET C58 104 4.394 3.804 0.072 - 3TET C59 105 4.387 3.665 0.082 - 3TET C60 106 4.277 3.604 0.142 - 3TET C61 107 4.167 3.680 0.190 - 3TET C62 108 4.182 3.819 0.191 - 3TET C63 109 4.047 3.606 0.246 - 3TET N3 110 3.930 3.665 0.184 - 3TET C64 111 4.044 3.621 0.398 - 3TET C65 112 4.403 4.095 -0.217 - 3TET C66 113 4.393 4.037 -0.342 - 3TET H39 114 4.069 3.911 -0.291 - 3TET H40 115 4.106 4.000 -0.068 - 3TET H41 116 4.315 4.025 0.357 - 3TET H42 117 4.425 4.131 0.538 - 3TET H43 118 4.248 4.154 0.518 - 3TET H44 119 4.340 4.262 0.618 - 3TET H45 120 4.378 4.410 0.190 - 3TET H46 121 4.364 4.325 -0.040 - 3TET H47 122 4.481 3.861 0.040 - 3TET H48 123 4.461 3.594 0.047 - 3TET H49 124 4.269 3.495 0.133 - 3TET H50 125 4.103 3.878 0.235 - 3TET H51 126 4.058 3.502 0.213 - 3TET H52 127 3.885 3.748 0.222 - 3TET H53 128 3.963 3.556 0.431 - 3TET H54 129 4.021 3.723 0.431 - 3TET H55 130 4.134 3.583 0.447 - 3TET H56 131 4.492 4.150 -0.190 - 3TET H57 132 4.484 4.033 -0.403 - 4TET C67 133 3.859 3.615 0.080 - 4TET O7 134 3.862 3.495 0.050 - 4TET C68 135 3.789 3.713 -0.006 - 4TET C69 136 3.688 3.666 -0.086 - 4TET C70 137 3.639 3.746 -0.188 - 4TET C71 138 3.682 3.877 -0.207 - 4TET C72 139 3.615 3.962 -0.313 - 4TET C73 140 3.563 4.096 -0.289 - 4TET C74 141 3.491 4.164 -0.390 - 4TET C75 142 3.468 4.102 -0.510 - 4TET O8 143 3.392 4.168 -0.600 - 4TET C76 144 3.366 4.123 -0.735 - 4TET C77 145 3.514 3.971 -0.536 - 4TET C78 146 3.586 3.900 -0.438 - 4TET C79 147 3.575 4.168 -0.159 - 4TET C80 148 3.615 4.302 -0.156 - 4TET C81 149 3.620 4.373 -0.030 - 4TET C82 150 3.595 4.304 0.085 - 4TET C83 151 3.548 4.171 0.086 - 4TET C84 152 3.537 4.104 -0.038 - 4TET C85 153 3.526 4.105 0.221 - 4TET N4 154 3.627 4.001 0.231 - 4TET C86 155 3.384 4.047 0.239 - 4TET C87 156 3.780 3.923 -0.120 - 4TET C88 157 3.832 3.844 -0.016 - 4TET H58 158 3.658 3.562 -0.080 - 4TET H59 159 3.557 3.708 -0.249 - 4TET H60 160 3.446 4.260 -0.366 - 4TET H61 161 3.313 4.027 -0.733 - 4TET H62 162 3.464 4.109 -0.780 - 4TET H63 163 3.300 4.194 -0.785 - 4TET H64 164 3.488 3.919 -0.627 - 4TET H65 165 3.626 3.800 -0.456 - 4TET H66 166 3.643 4.360 -0.244 - 4TET H67 167 3.650 4.477 -0.023 - 4TET H68 168 3.612 4.359 0.178 - 4TET H69 169 3.508 4.000 -0.035 - 4TET H70 170 3.554 4.173 0.301 - 4TET H71 171 3.672 3.979 0.142 - 4TET H72 172 3.310 4.121 0.205 - 4TET H73 173 3.362 4.018 0.342 - 4TET H74 174 3.372 3.956 0.180 - 4TET H75 175 3.806 4.027 -0.133 - 4TET H76 176 3.912 3.895 0.038 - 5CAP C89 177 3.792 3.088 0.886 - 5CAP O9 178 3.881 3.032 0.787 - 5CAP H77 179 3.692 3.101 0.844 - 5CAP H78 180 3.825 3.185 0.925 - 5CAP H79 181 3.784 3.023 0.975 - 6CAP C90 182 3.732 4.123 0.659 - 6CAP C91 183 3.798 4.033 0.549 - 6CAP C92 184 3.798 3.890 0.603 - 6CAP C93 185 3.938 4.097 0.524 - 6CAP O10 186 3.703 4.057 0.439 - 6CAP C94 187 3.719 3.990 0.330 - 6CAP O11 188 3.818 3.924 0.291 - 6CAP H80 189 3.634 4.086 0.689 - 6CAP H81 190 3.707 4.218 0.614 - 6CAP H82 191 3.803 4.142 0.741 - 6CAP H83 192 3.846 3.815 0.537 - 6CAP H84 193 3.694 3.857 0.611 - 6CAP H85 194 3.843 3.884 0.703 - 6CAP H86 195 3.926 4.193 0.473 - 6CAP H87 196 4.001 4.107 0.613 - 6CAP H88 197 3.996 4.033 0.456 - 4.31938 4.31938 4.31938 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208600.0 - 197 - 1TET C1 1 3.961 2.943 0.705 - 1TET O1 2 3.874 2.901 0.778 - 1TET C2 3 3.994 2.857 0.584 - 1TET C3 4 3.922 2.747 0.544 - 1TET C4 5 3.951 2.678 0.429 - 1TET C5 6 4.065 2.710 0.358 - 1TET C6 7 4.096 2.643 0.232 - 1TET C7 8 4.111 2.712 0.108 - 1TET C8 9 4.153 2.640 -0.002 - 1TET C9 10 4.183 2.501 0.007 - 1TET O2 11 4.233 2.423 -0.095 - 1TET C10 12 4.267 2.484 -0.220 - 1TET C11 13 4.161 2.435 0.132 - 1TET C12 14 4.121 2.507 0.243 - 1TET C13 15 4.093 2.855 0.082 - 1TET C14 16 4.194 2.938 0.026 - 1TET C15 17 4.168 3.075 0.015 - 1TET C16 18 4.047 3.132 0.055 - 1TET C17 19 3.946 3.049 0.106 - 1TET C18 20 3.971 2.911 0.118 - 1TET C19 21 3.808 3.107 0.141 - 1TET N1 22 3.768 3.200 0.033 - 1TET C20 23 3.822 3.178 0.275 - 1TET C21 24 4.139 2.819 0.393 - 1TET C22 25 4.108 2.888 0.509 - 1TET H1 26 3.841 2.708 0.606 - 1TET H2 27 3.886 2.599 0.390 - 1TET H3 28 4.164 2.688 -0.098 - 1TET H4 29 4.354 2.550 -0.207 - 1TET H5 30 4.182 2.537 -0.262 - 1TET H6 31 4.294 2.416 -0.302 - 1TET H7 32 4.175 2.327 0.144 - 1TET H8 33 4.109 2.454 0.337 - 1TET H9 34 4.296 2.914 -0.000 - 1TET H10 35 4.237 3.148 -0.025 - 1TET H11 36 4.040 3.240 0.047 - 1TET H12 37 3.898 2.851 0.173 - 1TET H13 38 3.742 3.021 0.153 - 1TET H14 39 3.811 3.292 0.024 - 1TET H15 40 3.876 3.113 0.344 - 1TET H16 41 3.726 3.206 0.320 - 1TET H17 42 3.880 3.269 0.257 - 1TET H18 43 4.209 2.863 0.322 - 1TET H19 44 4.158 2.981 0.534 - 2TET C23 45 3.693 3.166 -0.073 - 2TET O3 46 3.639 3.055 -0.075 - 2TET C24 47 3.667 3.253 -0.191 - 2TET C25 48 3.748 3.360 -0.221 - 2TET C26 49 3.727 3.443 -0.338 - 2TET C27 50 3.641 3.406 -0.430 - 2TET C28 51 3.611 3.495 -0.552 - 2TET C29 52 3.718 3.543 -0.633 - 2TET C30 53 3.683 3.632 -0.736 - 2TET C31 54 3.550 3.663 -0.778 - 2TET O4 55 3.511 3.744 -0.879 - 2TET C32 56 3.595 3.849 -0.917 - 2TET C33 57 3.450 3.598 -0.710 - 2TET C34 58 3.481 3.521 -0.596 - 2TET C35 59 3.864 3.509 -0.614 - 2TET C36 60 3.905 3.376 -0.592 - 2TET C37 61 4.042 3.354 -0.574 - 2TET C38 62 4.134 3.459 -0.577 - 2TET C39 63 4.086 3.593 -0.592 - 2TET C40 64 3.956 3.616 -0.611 - 2TET C41 65 4.187 3.706 -0.603 - 2TET N2 66 4.179 3.800 -0.486 - 2TET C42 67 4.163 3.780 -0.733 - 2TET C43 68 3.562 3.296 -0.409 - 2TET C44 69 3.573 3.217 -0.294 - 2TET H20 70 3.828 3.386 -0.152 - 2TET H21 71 3.785 3.533 -0.357 - 2TET H22 72 3.765 3.665 -0.799 - 2TET H23 73 3.545 3.904 -0.998 - 2TET H24 74 3.692 3.814 -0.952 - 2TET H25 75 3.608 3.917 -0.831 - 2TET H26 76 3.351 3.624 -0.747 - 2TET H27 77 3.394 3.477 -0.547 - 2TET H28 78 3.833 3.296 -0.604 - 2TET H29 79 4.073 3.251 -0.574 - 2TET H30 80 4.237 3.429 -0.571 - 2TET H31 81 3.922 3.718 -0.624 - 2TET H32 82 4.285 3.658 -0.615 - 2TET H33 83 4.106 3.780 -0.416 - 2TET H34 84 4.086 3.857 -0.730 - 2TET H35 85 4.140 3.701 -0.804 - 2TET H36 86 4.264 3.813 -0.762 - 2TET H37 87 3.486 3.279 -0.484 - 2TET H38 88 3.514 3.126 -0.287 - 3TET C45 89 4.278 3.883 -0.444 - 3TET O5 90 4.372 3.889 -0.524 - 3TET C46 91 4.276 3.953 -0.311 - 3TET C47 92 4.172 3.941 -0.219 - 3TET C48 93 4.177 3.986 -0.092 - 3TET C49 94 4.286 4.066 -0.047 - 3TET C50 95 4.290 4.120 0.088 - 3TET C51 96 4.271 4.040 0.204 - 3TET C52 97 4.276 4.095 0.332 - 3TET C53 98 4.310 4.221 0.355 - 3TET O6 99 4.320 4.256 0.488 - 3TET C54 100 4.327 4.402 0.513 - 3TET C55 101 4.339 4.304 0.240 - 3TET C56 102 4.325 4.255 0.111 - 3TET C57 103 4.258 3.897 0.202 - 3TET C58 104 4.362 3.823 0.144 - 3TET C59 105 4.359 3.682 0.155 - 3TET C60 106 4.244 3.621 0.197 - 3TET C61 107 4.136 3.696 0.255 - 3TET C62 108 4.149 3.834 0.259 - 3TET C63 109 4.015 3.623 0.300 - 3TET N3 110 3.903 3.681 0.224 - 3TET C64 111 4.002 3.646 0.447 - 3TET C65 112 4.385 4.090 -0.142 - 3TET C66 113 4.383 4.034 -0.268 - 3TET H39 114 4.083 3.885 -0.248 - 3TET H40 115 4.101 3.960 -0.019 - 3TET H41 116 4.260 4.032 0.419 - 3TET H42 117 4.432 4.435 0.508 - 3TET H43 118 4.281 4.423 0.610 - 3TET H44 119 4.263 4.449 0.439 - 3TET H45 120 4.373 4.408 0.240 - 3TET H46 121 4.344 4.326 0.030 - 3TET H47 122 4.453 3.869 0.106 - 3TET H48 123 4.447 3.629 0.121 - 3TET H49 124 4.246 3.513 0.191 - 3TET H50 125 4.068 3.892 0.301 - 3TET H51 126 4.027 3.518 0.274 - 3TET H52 127 3.893 3.782 0.234 - 3TET H53 128 3.974 3.748 0.475 - 3TET H54 129 4.088 3.619 0.509 - 3TET H55 130 3.912 3.597 0.484 - 3TET H56 131 4.471 4.148 -0.110 - 3TET H57 132 4.468 4.057 -0.331 - 4TET C67 133 3.832 3.618 0.129 - 4TET O7 134 3.840 3.497 0.108 - 4TET C68 135 3.756 3.693 0.030 - 4TET C69 136 3.646 3.633 -0.037 - 4TET C70 137 3.568 3.693 -0.136 - 4TET C71 138 3.591 3.827 -0.164 - 4TET C72 139 3.516 3.899 -0.272 - 4TET C73 140 3.469 4.034 -0.263 - 4TET C74 141 3.394 4.087 -0.372 - 4TET C75 142 3.375 4.015 -0.486 - 4TET O8 143 3.304 4.087 -0.580 - 4TET C76 144 3.296 4.035 -0.717 - 4TET C77 145 3.421 3.885 -0.498 - 4TET C78 146 3.493 3.826 -0.392 - 4TET C79 147 3.493 4.125 -0.143 - 4TET C80 148 3.513 4.263 -0.158 - 4TET C81 149 3.533 4.343 -0.046 - 4TET C82 150 3.536 4.283 0.075 - 4TET C83 151 3.509 4.146 0.095 - 4TET C84 152 3.477 4.072 -0.015 - 4TET C85 153 3.486 4.090 0.232 - 4TET N4 154 3.590 3.996 0.268 - 4TET C86 155 3.346 4.031 0.232 - 4TET C87 156 3.702 3.891 -0.104 - 4TET C88 157 3.788 3.826 -0.009 - 4TET H58 158 3.623 3.531 -0.010 - 4TET H59 159 3.491 3.632 -0.184 - 4TET H60 160 3.352 4.187 -0.371 - 4TET H61 161 3.389 3.989 -0.751 - 4TET H62 162 3.269 4.112 -0.789 - 4TET H63 163 3.222 3.955 -0.708 - 4TET H64 164 3.412 3.823 -0.587 - 4TET H65 165 3.530 3.726 -0.413 - 4TET H66 166 3.515 4.318 -0.252 - 4TET H67 167 3.556 4.449 -0.061 - 4TET H68 168 3.551 4.341 0.166 - 4TET H69 169 3.435 3.971 -0.012 - 4TET H70 170 3.483 4.176 0.300 - 4TET H71 171 3.610 3.922 0.201 - 4TET H72 172 3.272 4.101 0.194 - 4TET H73 173 3.318 4.023 0.337 - 4TET H74 174 3.337 3.937 0.177 - 4TET H75 175 3.710 3.998 -0.118 - 4TET H76 176 3.871 3.877 0.037 - 5CAP C89 177 4.017 3.113 0.860 - 5CAP O9 178 4.034 3.063 0.727 - 5CAP H77 179 4.042 3.036 0.933 - 5CAP H78 180 3.913 3.146 0.874 - 5CAP H79 181 4.081 3.200 0.876 - 6CAP C90 182 3.804 4.339 0.532 - 6CAP C91 183 3.840 4.211 0.451 - 6CAP C92 184 3.916 4.109 0.544 - 6CAP C93 185 3.937 4.248 0.338 - 6CAP O10 186 3.716 4.155 0.403 - 6CAP C94 187 3.709 4.050 0.316 - 6CAP O11 188 3.802 3.978 0.287 - 6CAP H80 189 3.716 4.313 0.591 - 6CAP H81 190 3.772 4.414 0.458 - 6CAP H82 191 3.880 4.379 0.599 - 6CAP H83 192 3.855 4.068 0.624 - 6CAP H84 193 4.006 4.153 0.586 - 6CAP H85 194 3.951 4.024 0.483 - 6CAP H86 195 3.880 4.305 0.265 - 6CAP H87 196 4.019 4.301 0.386 - 6CAP H88 197 3.980 4.167 0.279 - 4.30883 4.30883 4.30883 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208800.0 - 197 - 1TET C1 1 4.171 2.991 0.781 - 1TET O1 2 4.285 3.008 0.832 - 1TET C2 3 4.170 2.921 0.652 - 1TET C3 4 4.285 2.863 0.598 - 1TET C4 5 4.275 2.794 0.472 - 1TET C5 6 4.154 2.783 0.408 - 1TET C6 7 4.136 2.712 0.279 - 1TET C7 8 4.082 2.765 0.160 - 1TET C8 9 4.072 2.686 0.047 - 1TET C9 10 4.111 2.552 0.042 - 1TET O2 11 4.106 2.462 -0.059 - 1TET C10 12 4.077 2.517 -0.194 - 1TET C11 13 4.168 2.500 0.160 - 1TET C12 14 4.179 2.579 0.276 - 1TET C13 15 4.048 2.911 0.149 - 1TET C14 16 4.150 3.004 0.167 - 1TET C15 17 4.121 3.139 0.160 - 1TET C16 18 3.986 3.182 0.123 - 1TET C17 19 3.881 3.089 0.114 - 1TET C18 20 3.913 2.957 0.127 - 1TET C19 21 3.739 3.141 0.090 - 1TET N1 22 3.733 3.228 -0.029 - 1TET C20 23 3.680 3.213 0.214 - 1TET C21 24 4.046 2.855 0.454 - 1TET C22 25 4.052 2.921 0.578 - 1TET H1 26 4.377 2.863 0.653 - 1TET H2 27 4.366 2.755 0.429 - 1TET H3 28 4.035 2.737 -0.042 - 1TET H4 29 3.983 2.571 -0.201 - 1TET H5 30 4.068 2.434 -0.263 - 1TET H6 31 4.160 2.585 -0.221 - 1TET H7 32 4.190 2.395 0.173 - 1TET H8 33 4.225 2.532 0.363 - 1TET H9 34 4.249 2.962 0.187 - 1TET H10 35 4.198 3.213 0.176 - 1TET H11 36 3.970 3.289 0.124 - 1TET H12 37 3.843 2.876 0.114 - 1TET H13 38 3.678 3.054 0.067 - 1TET H14 39 3.772 3.321 -0.013 - 1TET H15 40 3.571 3.204 0.215 - 1TET H16 41 3.714 3.316 0.230 - 1TET H17 42 3.705 3.161 0.307 - 1TET H18 43 3.955 2.853 0.394 - 1TET H19 44 3.962 2.973 0.614 - 2TET C23 45 3.685 3.195 -0.150 - 2TET O3 46 3.657 3.075 -0.173 - 2TET C24 47 3.678 3.288 -0.265 - 2TET C25 48 3.605 3.251 -0.383 - 2TET C26 49 3.592 3.340 -0.491 - 2TET C27 50 3.650 3.467 -0.487 - 2TET C28 51 3.642 3.562 -0.603 - 2TET C29 52 3.753 3.604 -0.676 - 2TET C30 53 3.730 3.677 -0.797 - 2TET C31 54 3.604 3.704 -0.847 - 2TET O4 55 3.580 3.755 -0.972 - 2TET C32 56 3.681 3.822 -1.050 - 2TET C33 57 3.494 3.658 -0.772 - 2TET C34 58 3.515 3.590 -0.655 - 2TET C35 59 3.891 3.564 -0.647 - 2TET C36 60 3.929 3.432 -0.612 - 2TET C37 61 4.065 3.390 -0.604 - 2TET C38 62 4.162 3.485 -0.621 - 2TET C39 63 4.125 3.622 -0.645 - 2TET C40 64 3.991 3.654 -0.651 - 2TET C41 65 4.232 3.730 -0.661 - 2TET N2 66 4.231 3.814 -0.539 - 2TET C42 67 4.207 3.818 -0.781 - 2TET C43 68 3.718 3.503 -0.367 - 2TET C44 69 3.738 3.417 -0.263 - 2TET H20 70 3.556 3.155 -0.386 - 2TET H21 71 3.548 3.305 -0.584 - 2TET H22 72 3.814 3.720 -0.850 - 2TET H23 73 3.739 3.885 -0.982 - 2TET H24 74 3.635 3.882 -1.130 - 2TET H25 75 3.746 3.746 -1.093 - 2TET H26 76 3.396 3.668 -0.816 - 2TET H27 77 3.432 3.549 -0.599 - 2TET H28 78 3.856 3.352 -0.600 - 2TET H29 79 4.091 3.288 -0.581 - 2TET H30 80 4.266 3.456 -0.616 - 2TET H31 81 3.964 3.759 -0.655 - 2TET H32 82 4.329 3.681 -0.677 - 2TET H33 83 4.142 3.821 -0.489 - 2TET H34 84 4.109 3.864 -0.766 - 2TET H35 85 4.208 3.746 -0.863 - 2TET H36 86 4.273 3.903 -0.802 - 2TET H37 87 3.757 3.605 -0.364 - 2TET H38 88 3.783 3.454 -0.172 - 3TET C45 89 4.342 3.868 -0.472 - 3TET O5 90 4.451 3.854 -0.535 - 3TET C46 91 4.342 3.917 -0.329 - 3TET C47 92 4.459 3.977 -0.274 - 3TET C48 93 4.470 4.020 -0.143 - 3TET C49 94 4.353 4.019 -0.059 - 3TET C50 95 4.362 4.070 0.077 - 3TET C51 96 4.320 3.987 0.183 - 3TET C52 97 4.313 4.046 0.310 - 3TET C53 98 4.361 4.172 0.335 - 3TET O6 99 4.361 4.214 0.466 - 3TET C54 100 4.391 4.350 0.495 - 3TET C55 101 4.409 4.250 0.228 - 3TET C56 102 4.410 4.199 0.101 - 3TET C57 103 4.280 3.848 0.161 - 3TET C58 104 4.360 3.759 0.092 - 3TET C59 105 4.321 3.628 0.079 - 3TET C60 106 4.202 3.581 0.138 - 3TET C61 107 4.124 3.663 0.213 - 3TET C62 108 4.166 3.803 0.225 - 3TET C63 109 3.999 3.607 0.269 - 3TET N3 110 3.895 3.672 0.194 - 3TET C64 111 3.989 3.626 0.420 - 3TET C65 112 4.224 3.973 -0.118 - 3TET C66 113 4.222 3.926 -0.253 - 3TET H39 114 4.549 3.983 -0.334 - 3TET H40 115 4.560 4.067 -0.101 - 3TET H41 116 4.265 3.992 0.391 - 3TET H42 117 4.490 4.387 0.466 - 3TET H43 118 4.386 4.370 0.603 - 3TET H44 119 4.319 4.410 0.439 - 3TET H45 120 4.440 4.352 0.244 - 3TET H46 121 4.447 4.263 0.022 - 3TET H47 122 4.445 3.800 0.039 - 3TET H48 123 4.384 3.560 0.024 - 3TET H49 124 4.171 3.477 0.132 - 3TET H50 125 4.101 3.872 0.278 - 3TET H51 126 4.004 3.499 0.248 - 3TET H52 127 3.871 3.766 0.228 - 3TET H53 128 4.085 3.599 0.465 - 3TET H54 129 3.906 3.560 0.449 - 3TET H55 130 3.963 3.726 0.452 - 3TET H56 131 4.134 3.965 -0.059 - 3TET H57 132 4.125 3.907 -0.296 - 4TET C67 133 3.816 3.615 0.095 - 4TET O7 134 3.813 3.493 0.077 - 4TET C68 135 3.723 3.700 0.016 - 4TET C69 136 3.606 3.641 -0.026 - 4TET C70 137 3.518 3.701 -0.108 - 4TET C71 138 3.539 3.832 -0.150 - 4TET C72 139 3.454 3.895 -0.252 - 4TET C73 140 3.404 4.030 -0.252 - 4TET C74 141 3.334 4.069 -0.364 - 4TET C75 142 3.295 3.996 -0.470 - 4TET O8 143 3.222 4.052 -0.576 - 4TET C76 144 3.184 3.975 -0.684 - 4TET C77 145 3.341 3.863 -0.469 - 4TET C78 146 3.413 3.815 -0.360 - 4TET C79 147 3.430 4.131 -0.143 - 4TET C80 148 3.462 4.267 -0.173 - 4TET C81 149 3.488 4.355 -0.077 - 4TET C82 150 3.482 4.321 0.056 - 4TET C83 151 3.467 4.186 0.093 - 4TET C84 152 3.433 4.096 -0.012 - 4TET C85 153 3.503 4.132 0.228 - 4TET N4 154 3.603 4.030 0.226 - 4TET C86 155 3.379 4.065 0.297 - 4TET C87 156 3.649 3.898 -0.101 - 4TET C88 157 3.746 3.832 -0.023 - 4TET H58 158 3.572 3.543 0.003 - 4TET H59 159 3.427 3.650 -0.138 - 4TET H60 160 3.293 4.169 -0.362 - 4TET H61 161 3.111 4.028 -0.745 - 4TET H62 162 3.129 3.884 -0.661 - 4TET H63 163 3.275 3.952 -0.741 - 4TET H64 164 3.334 3.801 -0.558 - 4TET H65 165 3.450 3.714 -0.365 - 4TET H66 166 3.462 4.302 -0.277 - 4TET H67 167 3.507 4.458 -0.106 - 4TET H68 168 3.513 4.392 0.132 - 4TET H69 169 3.410 3.992 0.007 - 4TET H70 170 3.535 4.214 0.293 - 4TET H71 171 3.612 3.970 0.146 - 4TET H72 172 3.358 3.977 0.237 - 4TET H73 173 3.297 4.138 0.287 - 4TET H74 174 3.393 4.033 0.400 - 4TET H75 175 3.666 4.005 -0.117 - 4TET H76 176 3.833 3.883 0.016 - 5CAP C89 177 4.071 3.101 0.959 - 5CAP O9 178 4.055 3.035 0.837 - 5CAP H77 179 4.124 3.196 0.947 - 5CAP H78 180 4.117 3.035 1.034 - 5CAP H79 181 3.972 3.124 1.000 - 6CAP C90 182 3.777 4.190 0.628 - 6CAP C91 183 3.796 4.075 0.534 - 6CAP C92 184 3.759 3.941 0.604 - 6CAP C93 185 3.941 4.079 0.494 - 6CAP O10 186 3.705 4.095 0.428 - 6CAP C94 187 3.701 4.013 0.316 - 6CAP O11 188 3.777 3.919 0.286 - 6CAP H80 189 3.833 4.174 0.720 - 6CAP H81 190 3.671 4.214 0.644 - 6CAP H82 191 3.813 4.281 0.581 - 6CAP H83 192 3.654 3.941 0.631 - 6CAP H84 193 3.822 3.930 0.692 - 6CAP H85 194 3.791 3.856 0.542 - 6CAP H86 195 3.956 4.156 0.418 - 6CAP H87 196 4.002 4.085 0.585 - 6CAP H88 197 3.974 3.986 0.447 - 4.32093 4.32093 4.32093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 209000.0 - 197 - 1TET C1 1 4.255 2.842 0.816 - 1TET O1 2 4.190 2.934 0.869 - 1TET C2 3 4.227 2.807 0.677 - 1TET C3 4 4.099 2.821 0.616 - 1TET C4 5 4.086 2.790 0.478 - 1TET C5 6 4.190 2.736 0.401 - 1TET C6 7 4.172 2.678 0.274 - 1TET C7 8 4.104 2.736 0.164 - 1TET C8 9 4.091 2.659 0.045 - 1TET C9 10 4.132 2.529 0.026 - 1TET O2 11 4.107 2.448 -0.083 - 1TET C10 12 4.047 2.500 -0.197 - 1TET C11 13 4.196 2.476 0.134 - 1TET C12 14 4.211 2.545 0.257 - 1TET C13 15 4.064 2.879 0.158 - 1TET C14 16 4.146 2.979 0.206 - 1TET C15 17 4.104 3.118 0.203 - 1TET C16 18 3.978 3.142 0.159 - 1TET C17 19 3.886 3.038 0.120 - 1TET C18 20 3.933 2.906 0.119 - 1TET C19 21 3.741 3.065 0.087 - 1TET N1 22 3.723 3.177 -0.003 - 1TET C20 23 3.662 3.089 0.221 - 1TET C21 24 4.316 2.737 0.458 - 1TET C22 25 4.334 2.771 0.593 - 1TET H1 26 4.019 2.859 0.678 - 1TET H2 27 3.984 2.800 0.440 - 1TET H3 28 4.041 2.707 -0.039 - 1TET H4 29 3.946 2.532 -0.170 - 1TET H5 30 4.037 2.418 -0.268 - 1TET H6 31 4.108 2.580 -0.241 - 1TET H7 32 4.226 2.374 0.114 - 1TET H8 33 4.253 2.489 0.340 - 1TET H9 34 4.250 2.963 0.233 - 1TET H10 35 4.173 3.198 0.224 - 1TET H11 36 3.928 3.238 0.170 - 1TET H12 37 3.861 2.830 0.094 - 1TET H13 38 3.706 2.974 0.038 - 1TET H14 39 3.719 3.268 0.043 - 1TET H15 40 3.680 3.015 0.301 - 1TET H16 41 3.556 3.102 0.197 - 1TET H17 42 3.712 3.178 0.262 - 1TET H18 43 4.403 2.710 0.401 - 1TET H19 44 4.436 2.770 0.630 - 2TET C23 45 3.705 3.164 -0.141 - 2TET O3 46 3.691 3.054 -0.199 - 2TET C24 47 3.709 3.280 -0.218 - 2TET C25 48 3.634 3.285 -0.342 - 2TET C26 49 3.634 3.401 -0.417 - 2TET C27 50 3.703 3.510 -0.377 - 2TET C28 51 3.702 3.634 -0.459 - 2TET C29 52 3.818 3.698 -0.510 - 2TET C30 53 3.806 3.825 -0.567 - 2TET C31 54 3.679 3.891 -0.570 - 2TET O4 55 3.682 4.013 -0.629 - 2TET C32 56 3.565 4.100 -0.615 - 2TET C33 57 3.572 3.834 -0.515 - 2TET C34 58 3.579 3.704 -0.466 - 2TET C35 59 3.955 3.642 -0.517 - 2TET C36 60 3.982 3.508 -0.540 - 2TET C37 61 4.113 3.467 -0.526 - 2TET C38 62 4.221 3.557 -0.511 - 2TET C39 63 4.191 3.688 -0.490 - 2TET C40 64 4.060 3.731 -0.491 - 2TET C41 65 4.296 3.793 -0.457 - 2TET N2 66 4.284 3.839 -0.322 - 2TET C42 67 4.306 3.911 -0.556 - 2TET C43 68 3.778 3.509 -0.261 - 2TET C44 69 3.779 3.393 -0.180 - 2TET H20 70 3.567 3.205 -0.370 - 2TET H21 71 3.580 3.393 -0.511 - 2TET H22 72 3.890 3.877 -0.612 - 2TET H23 73 3.472 4.042 -0.618 - 2TET H24 74 3.563 4.171 -0.699 - 2TET H25 75 3.561 4.152 -0.519 - 2TET H26 76 3.474 3.878 -0.505 - 2TET H27 77 3.494 3.657 -0.417 - 2TET H28 78 3.905 3.434 -0.559 - 2TET H29 79 4.135 3.361 -0.535 - 2TET H30 80 4.324 3.523 -0.508 - 2TET H31 81 4.047 3.834 -0.462 - 2TET H32 82 4.391 3.737 -0.465 - 2TET H33 83 4.187 3.864 -0.301 - 2TET H34 84 4.218 3.970 -0.529 - 2TET H35 85 4.295 3.873 -0.658 - 2TET H36 86 4.400 3.967 -0.546 - 2TET H37 87 3.835 3.599 -0.240 - 2TET H38 88 3.834 3.401 -0.086 - 3TET C45 89 4.375 3.894 -0.233 - 3TET O5 90 4.493 3.871 -0.262 - 3TET C46 91 4.335 3.936 -0.098 - 3TET C47 92 4.424 4.003 -0.014 - 3TET C48 93 4.393 4.034 0.117 - 3TET C49 94 4.269 4.007 0.166 - 3TET C50 95 4.214 4.044 0.297 - 3TET C51 96 4.147 3.960 0.387 - 3TET C52 97 4.103 4.013 0.512 - 3TET C53 98 4.131 4.145 0.552 - 3TET O6 99 4.096 4.204 0.672 - 3TET C54 100 4.046 4.113 0.777 - 3TET C55 101 4.202 4.221 0.460 - 3TET C56 102 4.245 4.172 0.338 - 3TET C57 103 4.129 3.817 0.354 - 3TET C58 104 4.237 3.739 0.309 - 3TET C59 105 4.215 3.604 0.283 - 3TET C60 106 4.091 3.542 0.309 - 3TET C61 107 3.981 3.617 0.355 - 3TET C62 108 4.004 3.756 0.374 - 3TET C63 109 3.848 3.550 0.381 - 3TET N3 110 3.747 3.606 0.285 - 3TET C64 111 3.803 3.567 0.526 - 3TET C65 112 4.170 3.947 0.079 - 3TET C66 113 4.207 3.916 -0.052 - 3TET H39 114 4.526 4.016 -0.045 - 3TET H40 115 4.467 4.088 0.176 - 3TET H41 116 4.052 3.944 0.579 - 3TET H42 117 3.942 4.084 0.762 - 3TET H43 118 4.059 4.160 0.875 - 3TET H44 119 4.104 4.019 0.774 - 3TET H45 120 4.219 4.326 0.480 - 3TET H46 121 4.301 4.234 0.268 - 3TET H47 122 4.335 3.783 0.289 - 3TET H48 123 4.302 3.552 0.244 - 3TET H49 124 4.086 3.438 0.279 - 3TET H50 125 3.923 3.808 0.424 - 3TET H51 126 3.862 3.444 0.361 - 3TET H52 127 3.716 3.701 0.302 - 3TET H53 128 3.794 3.671 0.557 - 3TET H54 129 3.868 3.513 0.595 - 3TET H55 130 3.704 3.521 0.535 - 3TET H56 131 4.066 3.932 0.106 - 3TET H57 132 4.140 3.859 -0.115 - 4TET C67 133 3.697 3.548 0.169 - 4TET O7 134 3.721 3.432 0.139 - 4TET C68 135 3.605 3.635 0.090 - 4TET C69 136 3.560 3.755 0.138 - 4TET C70 137 3.471 3.843 0.067 - 4TET C71 138 3.418 3.799 -0.053 - 4TET C72 139 3.306 3.875 -0.116 - 4TET C73 140 3.315 4.011 -0.153 - 4TET C74 141 3.210 4.075 -0.212 - 4TET C75 142 3.088 4.014 -0.238 - 4TET O8 143 2.973 4.071 -0.286 - 4TET C76 144 2.974 4.214 -0.313 - 4TET C77 145 3.077 3.880 -0.201 - 4TET C78 146 3.182 3.809 -0.145 - 4TET C79 147 3.440 4.092 -0.160 - 4TET C80 148 3.444 4.221 -0.094 - 4TET C81 149 3.558 4.287 -0.075 - 4TET C82 150 3.679 4.228 -0.119 - 4TET C83 151 3.685 4.099 -0.167 - 4TET C84 152 3.558 4.033 -0.199 - 4TET C85 153 3.819 4.030 -0.194 - 4TET N4 154 3.844 4.033 -0.337 - 4TET C86 155 3.810 3.883 -0.141 - 4TET C87 156 3.459 3.674 -0.098 - 4TET C88 157 3.555 3.594 -0.033 - 4TET H58 158 3.596 3.792 0.234 - 4TET H59 159 3.438 3.930 0.123 - 4TET H60 160 3.222 4.180 -0.240 - 4TET H61 161 3.021 4.245 -0.407 - 4TET H62 162 3.015 4.263 -0.224 - 4TET H63 163 2.872 4.248 -0.327 - 4TET H64 164 2.985 3.823 -0.215 - 4TET H65 165 3.186 3.704 -0.120 - 4TET H66 166 3.351 4.266 -0.061 - 4TET H67 167 3.553 4.386 -0.030 - 4TET H68 168 3.770 4.288 -0.110 - 4TET H69 169 3.560 3.936 -0.245 - 4TET H70 170 3.898 4.085 -0.142 - 4TET H71 171 3.764 4.017 -0.398 - 4TET H72 172 3.894 3.829 -0.185 - 4TET H73 173 3.722 3.828 -0.176 - 4TET H74 174 3.810 3.874 -0.032 - 4TET H75 175 3.418 3.637 -0.191 - 4TET H76 176 3.586 3.497 -0.072 - 5CAP C89 177 4.369 2.802 1.015 - 5CAP O9 178 4.358 2.778 0.876 - 5CAP H77 179 4.394 2.907 1.038 - 5CAP H78 180 4.450 2.742 1.060 - 5CAP H79 181 4.277 2.790 1.071 - 6CAP C90 182 4.139 4.266 -0.535 - 6CAP C91 183 3.989 4.247 -0.560 - 6CAP C92 184 3.958 4.257 -0.710 - 6CAP C93 185 3.910 4.356 -0.485 - 6CAP O10 186 3.954 4.106 -0.520 - 6CAP C94 187 3.960 4.082 -0.390 - 6CAP O11 188 4.065 4.076 -0.327 - 6CAP H80 189 4.163 4.257 -0.429 - 6CAP H81 190 4.168 4.365 -0.575 - 6CAP H82 191 4.197 4.190 -0.587 - 6CAP H83 192 4.025 4.187 -0.761 - 6CAP H84 193 3.971 4.354 -0.759 - 6CAP H85 194 3.857 4.222 -0.731 - 6CAP H86 195 3.804 4.338 -0.506 - 6CAP H87 196 3.924 4.343 -0.378 - 6CAP H88 197 3.944 4.455 -0.516 - 4.32886 4.32886 4.32886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 209200.0 - 197 - 1TET C1 1 4.531 2.903 0.585 - 1TET O1 2 4.493 3.007 0.638 - 1TET C2 3 4.435 2.827 0.495 - 1TET C3 4 4.294 2.849 0.515 - 1TET C4 5 4.207 2.777 0.432 - 1TET C5 6 4.255 2.699 0.325 - 1TET C6 7 4.158 2.630 0.239 - 1TET C7 8 4.059 2.695 0.158 - 1TET C8 9 3.969 2.610 0.082 - 1TET C9 10 3.979 2.470 0.087 - 1TET O2 11 3.907 2.383 0.014 - 1TET C10 12 3.773 2.418 -0.031 - 1TET C11 13 4.070 2.415 0.170 - 1TET C12 14 4.156 2.494 0.248 - 1TET C13 15 4.041 2.847 0.141 - 1TET C14 16 4.149 2.939 0.154 - 1TET C15 17 4.126 3.075 0.148 - 1TET C16 18 3.991 3.122 0.136 - 1TET C17 19 3.884 3.036 0.120 - 1TET C18 20 3.910 2.899 0.120 - 1TET C19 21 3.738 3.083 0.118 - 1TET N1 22 3.725 3.196 0.028 - 1TET C20 23 3.697 3.127 0.254 - 1TET C21 24 4.399 2.693 0.301 - 1TET C22 25 4.484 2.754 0.387 - 1TET H1 26 4.255 2.910 0.595 - 1TET H2 27 4.099 2.776 0.439 - 1TET H3 28 3.896 2.649 0.011 - 1TET H4 29 3.741 2.341 -0.102 - 1TET H5 30 3.767 2.516 -0.080 - 1TET H6 31 3.713 2.426 0.059 - 1TET H7 32 4.080 2.308 0.181 - 1TET H8 33 4.232 2.442 0.306 - 1TET H9 34 4.248 2.896 0.166 - 1TET H10 35 4.208 3.147 0.152 - 1TET H11 36 3.975 3.230 0.129 - 1TET H12 37 3.822 2.837 0.118 - 1TET H13 38 3.666 3.004 0.092 - 1TET H14 39 3.713 3.290 0.066 - 1TET H15 40 3.711 3.048 0.328 - 1TET H16 41 3.592 3.158 0.253 - 1TET H17 42 3.754 3.213 0.292 - 1TET H18 43 4.438 2.634 0.218 - 1TET H19 44 4.591 2.756 0.373 - 2TET C23 45 3.688 3.184 -0.103 - 2TET O3 46 3.665 3.075 -0.152 - 2TET C24 47 3.692 3.301 -0.199 - 2TET C25 48 3.626 3.306 -0.328 - 2TET C26 49 3.627 3.428 -0.405 - 2TET C27 50 3.707 3.537 -0.359 - 2TET C28 51 3.725 3.655 -0.452 - 2TET C29 52 3.849 3.704 -0.489 - 2TET C30 53 3.849 3.815 -0.571 - 2TET C31 54 3.734 3.887 -0.616 - 2TET O4 55 3.758 3.993 -0.695 - 2TET C32 56 3.651 4.075 -0.736 - 2TET C33 57 3.612 3.835 -0.577 - 2TET C34 58 3.610 3.728 -0.490 - 2TET C35 59 3.983 3.644 -0.461 - 2TET C36 60 3.999 3.504 -0.467 - 2TET C37 61 4.124 3.444 -0.457 - 2TET C38 62 4.231 3.530 -0.422 - 2TET C39 63 4.220 3.667 -0.413 - 2TET C40 64 4.090 3.720 -0.432 - 2TET C41 65 4.345 3.759 -0.383 - 2TET N2 66 4.317 3.840 -0.269 - 2TET C42 67 4.375 3.847 -0.503 - 2TET C43 68 3.783 3.518 -0.245 - 2TET C44 69 3.769 3.405 -0.160 - 2TET H20 70 3.573 3.222 -0.370 - 2TET H21 71 3.584 3.428 -0.506 - 2TET H22 72 3.938 3.867 -0.605 - 2TET H23 73 3.594 4.032 -0.818 - 2TET H24 74 3.680 4.176 -0.764 - 2TET H25 75 3.582 4.083 -0.652 - 2TET H26 76 3.518 3.879 -0.605 - 2TET H27 77 3.515 3.693 -0.453 - 2TET H28 78 3.917 3.439 -0.494 - 2TET H29 79 4.135 3.338 -0.472 - 2TET H30 80 4.332 3.494 -0.408 - 2TET H31 81 4.070 3.827 -0.423 - 2TET H32 82 4.427 3.689 -0.364 - 2TET H33 83 4.228 3.887 -0.263 - 2TET H34 84 4.439 3.796 -0.575 - 2TET H35 85 4.425 3.941 -0.476 - 2TET H36 86 4.282 3.885 -0.549 - 2TET H37 87 3.848 3.599 -0.211 - 2TET H38 88 3.822 3.404 -0.065 - 3TET C45 89 4.400 3.844 -0.153 - 3TET O5 90 4.515 3.791 -0.155 - 3TET C46 91 4.344 3.890 -0.031 - 3TET C47 92 4.426 3.927 0.084 - 3TET C48 93 4.372 3.976 0.205 - 3TET C49 94 4.232 3.985 0.218 - 3TET C50 95 4.177 4.039 0.338 - 3TET C51 96 4.095 3.959 0.425 - 3TET C52 97 4.045 4.025 0.535 - 3TET C53 98 4.064 4.162 0.564 - 3TET O6 99 3.990 4.212 0.671 - 3TET C54 100 4.014 4.350 0.710 - 3TET C55 101 4.143 4.236 0.473 - 3TET C56 102 4.195 4.178 0.359 - 3TET C57 103 4.063 3.818 0.405 - 3TET C58 104 4.167 3.729 0.383 - 3TET C59 105 4.139 3.595 0.365 - 3TET C60 106 4.003 3.551 0.363 - 3TET C61 107 3.898 3.642 0.393 - 3TET C62 108 3.929 3.777 0.404 - 3TET C63 109 3.759 3.591 0.395 - 3TET N3 110 3.664 3.635 0.297 - 3TET C64 111 3.700 3.618 0.536 - 3TET C65 112 4.150 3.945 0.112 - 3TET C66 113 4.202 3.905 -0.010 - 3TET H39 114 4.535 3.916 0.076 - 3TET H40 115 4.424 4.006 0.295 - 3TET H41 116 3.988 3.969 0.610 - 3TET H42 117 4.120 4.371 0.695 - 3TET H43 118 3.994 4.350 0.817 - 3TET H44 119 3.951 4.429 0.668 - 3TET H45 120 4.159 4.342 0.490 - 3TET H46 121 4.255 4.232 0.286 - 3TET H47 122 4.268 3.768 0.387 - 3TET H48 123 4.210 3.519 0.333 - 3TET H49 124 3.981 3.445 0.347 - 3TET H50 125 3.850 3.850 0.400 - 3TET H51 126 3.758 3.482 0.384 - 3TET H52 127 3.611 3.718 0.325 - 3TET H53 128 3.612 3.553 0.543 - 3TET H54 129 3.679 3.724 0.551 - 3TET H55 130 3.758 3.578 0.620 - 3TET H56 131 4.043 3.951 0.132 - 3TET H57 132 4.129 3.887 -0.089 - 4TET C67 133 3.620 3.577 0.185 - 4TET O7 134 3.646 3.459 0.167 - 4TET C68 135 3.531 3.658 0.093 - 4TET C69 136 3.472 3.773 0.142 - 4TET C70 137 3.382 3.838 0.057 - 4TET C71 138 3.356 3.793 -0.073 - 4TET C72 139 3.273 3.878 -0.164 - 4TET C73 140 3.292 4.012 -0.177 - 4TET C74 141 3.187 4.093 -0.235 - 4TET C75 142 3.069 4.031 -0.278 - 4TET O8 143 2.959 4.097 -0.330 - 4TET C76 144 2.953 4.235 -0.352 - 4TET C77 145 3.051 3.894 -0.269 - 4TET C78 146 3.153 3.822 -0.214 - 4TET C79 147 3.419 4.083 -0.138 - 4TET C80 148 3.425 4.208 -0.075 - 4TET C81 149 3.540 4.267 -0.036 - 4TET C82 150 3.660 4.209 -0.064 - 4TET C83 151 3.666 4.086 -0.123 - 4TET C84 152 3.548 4.030 -0.174 - 4TET C85 153 3.798 4.023 -0.151 - 4TET N4 154 3.827 4.041 -0.288 - 4TET C86 155 3.812 3.868 -0.120 - 4TET C87 156 3.412 3.672 -0.107 - 4TET C88 157 3.501 3.602 -0.026 - 4TET H58 158 3.494 3.809 0.242 - 4TET H59 159 3.331 3.932 0.080 - 4TET H60 160 3.200 4.201 -0.245 - 4TET H61 161 2.864 4.247 -0.415 - 4TET H62 162 3.050 4.256 -0.399 - 4TET H63 163 2.946 4.302 -0.266 - 4TET H64 164 2.962 3.847 -0.310 - 4TET H65 165 3.138 3.716 -0.202 - 4TET H66 166 3.332 4.260 -0.056 - 4TET H67 167 3.548 4.359 0.021 - 4TET H68 168 3.753 4.259 -0.036 - 4TET H69 169 3.548 3.943 -0.238 - 4TET H70 170 3.874 4.063 -0.083 - 4TET H71 171 3.751 4.030 -0.354 - 4TET H72 172 3.908 3.833 -0.159 - 4TET H73 173 3.725 3.816 -0.160 - 4TET H74 174 3.800 3.852 -0.013 - 4TET H75 175 3.389 3.629 -0.203 - 4TET H76 176 3.538 3.508 -0.064 - 5CAP C89 177 4.748 2.912 0.683 - 5CAP O9 178 4.655 2.840 0.601 - 5CAP H77 179 4.759 3.018 0.663 - 5CAP H78 180 4.846 2.866 0.682 - 5CAP H79 181 4.721 2.919 0.789 - 6CAP C90 182 4.179 4.157 -0.533 - 6CAP C91 183 4.032 4.209 -0.526 - 6CAP C92 184 3.973 4.236 -0.667 - 6CAP C93 185 4.021 4.342 -0.451 - 6CAP O10 186 3.946 4.102 -0.473 - 6CAP C94 187 3.947 4.073 -0.341 - 6CAP O11 188 4.047 4.077 -0.268 - 6CAP H80 189 4.227 4.151 -0.435 - 6CAP H81 190 4.230 4.234 -0.591 - 6CAP H82 191 4.178 4.060 -0.583 - 6CAP H83 192 3.870 4.271 -0.654 - 6CAP H84 193 3.960 4.143 -0.723 - 6CAP H85 194 4.033 4.304 -0.728 - 6CAP H86 195 4.066 4.336 -0.352 - 6CAP H87 196 4.059 4.420 -0.518 - 6CAP H88 197 3.915 4.366 -0.435 - 4.33634 4.33634 4.33634 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 209400.0 - 197 - 1TET C1 1 4.198 2.719 0.733 - 1TET O1 2 4.093 2.740 0.788 - 1TET C2 3 4.193 2.705 0.586 - 1TET C3 4 4.074 2.746 0.520 - 1TET C4 5 4.072 2.755 0.380 - 1TET C5 6 4.180 2.715 0.302 - 1TET C6 7 4.175 2.724 0.155 - 1TET C7 8 4.132 2.842 0.082 - 1TET C8 9 4.135 2.847 -0.057 - 1TET C9 10 4.183 2.740 -0.131 - 1TET O2 11 4.193 2.732 -0.270 - 1TET C10 12 4.187 2.856 -0.340 - 1TET C11 13 4.225 2.624 -0.064 - 1TET C12 14 4.223 2.617 0.078 - 1TET C13 15 4.083 2.959 0.158 - 1TET C14 16 4.167 3.023 0.253 - 1TET C15 17 4.113 3.123 0.335 - 1TET C16 18 3.982 3.165 0.319 - 1TET C17 19 3.902 3.109 0.218 - 1TET C18 20 3.948 3.001 0.147 - 1TET C19 21 3.758 3.153 0.201 - 1TET N1 22 3.744 3.231 0.078 - 1TET C20 23 3.708 3.245 0.316 - 1TET C21 24 4.294 2.672 0.370 - 1TET C22 25 4.303 2.665 0.513 - 1TET H1 26 3.996 2.795 0.577 - 1TET H2 27 3.975 2.783 0.339 - 1TET H3 28 4.111 2.945 -0.094 - 1TET H4 29 4.087 2.901 -0.343 - 1TET H5 30 4.216 2.839 -0.443 - 1TET H6 31 4.253 2.937 -0.307 - 1TET H7 32 4.271 2.537 -0.111 - 1TET H8 33 4.263 2.529 0.126 - 1TET H9 34 4.266 2.979 0.263 - 1TET H10 35 4.170 3.162 0.420 - 1TET H11 36 3.956 3.249 0.382 - 1TET H12 37 3.884 2.946 0.079 - 1TET H13 38 3.697 3.062 0.194 - 1TET H14 39 3.749 3.332 0.076 - 1TET H15 40 3.768 3.337 0.315 - 1TET H16 41 3.720 3.187 0.409 - 1TET H17 42 3.604 3.273 0.304 - 1TET H18 43 4.375 2.646 0.302 - 1TET H19 44 4.398 2.638 0.557 - 2TET C23 45 3.705 3.177 -0.040 - 2TET O3 46 3.690 3.059 -0.045 - 2TET C24 47 3.679 3.256 -0.156 - 2TET C25 48 3.582 3.210 -0.245 - 2TET C26 49 3.570 3.280 -0.366 - 2TET C27 50 3.633 3.405 -0.393 - 2TET C28 51 3.614 3.481 -0.514 - 2TET C29 52 3.723 3.519 -0.601 - 2TET C30 53 3.697 3.594 -0.709 - 2TET C31 54 3.567 3.629 -0.745 - 2TET O4 55 3.561 3.712 -0.854 - 2TET C32 56 3.435 3.724 -0.926 - 2TET C33 57 3.458 3.586 -0.666 - 2TET C34 58 3.485 3.522 -0.546 - 2TET C35 59 3.866 3.470 -0.581 - 2TET C36 60 3.886 3.332 -0.550 - 2TET C37 61 4.015 3.283 -0.521 - 2TET C38 62 4.121 3.376 -0.531 - 2TET C39 63 4.102 3.505 -0.549 - 2TET C40 64 3.973 3.561 -0.573 - 2TET C41 65 4.225 3.595 -0.557 - 2TET N2 66 4.227 3.682 -0.443 - 2TET C42 67 4.238 3.679 -0.690 - 2TET C43 68 3.720 3.455 -0.297 - 2TET C44 69 3.744 3.378 -0.183 - 2TET H20 70 3.523 3.124 -0.216 - 2TET H21 71 3.512 3.231 -0.444 - 2TET H22 72 3.776 3.620 -0.778 - 2TET H23 73 3.381 3.803 -0.874 - 2TET H24 74 3.373 3.634 -0.921 - 2TET H25 75 3.449 3.749 -1.031 - 2TET H26 76 3.357 3.606 -0.697 - 2TET H27 77 3.404 3.489 -0.481 - 2TET H28 78 3.811 3.253 -0.563 - 2TET H29 79 4.032 3.176 -0.516 - 2TET H30 80 4.217 3.325 -0.527 - 2TET H31 81 3.957 3.666 -0.593 - 2TET H32 82 4.316 3.533 -0.557 - 2TET H33 83 4.145 3.741 -0.428 - 2TET H34 84 4.206 3.623 -0.778 - 2TET H35 85 4.340 3.714 -0.709 - 2TET H36 86 4.169 3.762 -0.679 - 2TET H37 87 3.781 3.545 -0.310 - 2TET H38 88 3.817 3.416 -0.112 - 3TET C45 89 4.343 3.740 -0.391 - 3TET O5 90 4.450 3.723 -0.443 - 3TET C46 91 4.337 3.806 -0.259 - 3TET C47 92 4.222 3.809 -0.187 - 3TET C48 93 4.214 3.876 -0.065 - 3TET C49 94 4.326 3.936 -0.008 - 3TET C50 95 4.316 4.006 0.115 - 3TET C51 96 4.250 3.959 0.233 - 3TET C52 97 4.235 4.045 0.338 - 3TET C53 98 4.289 4.170 0.343 - 3TET O6 99 4.292 4.260 0.453 - 3TET C54 100 4.278 4.200 0.583 - 3TET C55 101 4.361 4.209 0.232 - 3TET C56 102 4.376 4.133 0.120 - 3TET C57 103 4.196 3.824 0.244 - 3TET C58 104 4.273 3.718 0.209 - 3TET C59 105 4.228 3.587 0.217 - 3TET C60 106 4.093 3.566 0.255 - 3TET C61 107 4.012 3.675 0.287 - 3TET C62 108 4.068 3.803 0.278 - 3TET C63 109 3.869 3.651 0.340 - 3TET N3 110 3.769 3.713 0.251 - 3TET C64 111 3.858 3.721 0.472 - 3TET C65 112 4.450 3.922 -0.073 - 3TET C66 113 4.451 3.868 -0.205 - 3TET H39 114 4.131 3.763 -0.226 - 3TET H40 115 4.119 3.883 -0.011 - 3TET H41 116 4.186 4.006 0.426 - 3TET H42 117 4.301 4.273 0.660 - 3TET H43 118 4.351 4.120 0.596 - 3TET H44 119 4.178 4.162 0.605 - 3TET H45 120 4.397 4.310 0.227 - 3TET H46 121 4.435 4.173 0.039 - 3TET H47 122 4.379 3.734 0.194 - 3TET H48 123 4.291 3.507 0.178 - 3TET H49 124 4.051 3.468 0.241 - 3TET H50 125 4.017 3.893 0.307 - 3TET H51 126 3.846 3.546 0.353 - 3TET H52 127 3.752 3.812 0.264 - 3TET H53 128 3.770 3.695 0.530 - 3TET H54 129 3.869 3.828 0.460 - 3TET H55 130 3.944 3.693 0.534 - 3TET H56 131 4.537 3.962 -0.023 - 3TET H57 132 4.546 3.860 -0.259 - 4TET C67 133 3.737 3.654 0.127 - 4TET O7 134 3.750 3.532 0.121 - 4TET C68 135 3.683 3.728 0.013 - 4TET C69 136 3.593 3.678 -0.081 - 4TET C70 137 3.535 3.752 -0.184 - 4TET C71 138 3.583 3.880 -0.204 - 4TET C72 139 3.539 3.961 -0.320 - 4TET C73 140 3.488 4.095 -0.320 - 4TET C74 141 3.441 4.149 -0.442 - 4TET C75 142 3.434 4.075 -0.557 - 4TET O8 143 3.387 4.121 -0.678 - 4TET C76 144 3.294 4.233 -0.677 - 4TET C77 145 3.492 3.946 -0.560 - 4TET C78 146 3.542 3.890 -0.447 - 4TET C79 147 3.512 4.189 -0.204 - 4TET C80 148 3.581 4.308 -0.230 - 4TET C81 149 3.600 4.404 -0.129 - 4TET C82 150 3.551 4.382 -0.001 - 4TET C83 151 3.476 4.264 0.032 - 4TET C84 152 3.461 4.170 -0.074 - 4TET C85 153 3.427 4.225 0.171 - 4TET N4 154 3.504 4.115 0.221 - 4TET C86 155 3.283 4.181 0.166 - 4TET C87 156 3.682 3.936 -0.116 - 4TET C88 157 3.725 3.862 -0.005 - 4TET H58 158 3.551 3.578 -0.075 - 4TET H59 159 3.454 3.713 -0.246 - 4TET H60 160 3.410 4.253 -0.427 - 4TET H61 161 3.256 4.267 -0.774 - 4TET H62 162 3.350 4.317 -0.633 - 4TET H63 163 3.211 4.214 -0.609 - 4TET H64 164 3.492 3.894 -0.655 - 4TET H65 165 3.577 3.787 -0.452 - 4TET H66 166 3.626 4.316 -0.327 - 4TET H67 167 3.670 4.485 -0.146 - 4TET H68 168 3.571 4.458 0.074 - 4TET H69 169 3.408 4.077 -0.054 - 4TET H70 170 3.444 4.312 0.236 - 4TET H71 171 3.465 4.022 0.205 - 4TET H72 172 3.264 4.090 0.108 - 4TET H73 173 3.212 4.253 0.126 - 4TET H74 174 3.250 4.160 0.268 - 4TET H75 175 3.726 4.033 -0.135 - 4TET H76 176 3.796 3.906 0.063 - 5CAP C89 177 4.317 2.740 0.940 - 5CAP O9 178 4.315 2.708 0.802 - 5CAP H77 179 4.258 2.830 0.957 - 5CAP H78 180 4.421 2.764 0.960 - 5CAP H79 181 4.292 2.657 1.006 - 6CAP C90 182 3.871 4.408 0.296 - 6CAP C91 183 3.835 4.259 0.298 - 6CAP C92 184 3.884 4.192 0.433 - 6CAP C93 185 3.905 4.189 0.182 - 6CAP O10 186 3.693 4.248 0.281 - 6CAP C94 187 3.635 4.122 0.271 - 6CAP O11 188 3.681 4.011 0.306 - 6CAP H80 189 3.828 4.457 0.383 - 6CAP H81 190 3.838 4.458 0.204 - 6CAP H82 191 3.981 4.408 0.299 - 6CAP H83 192 3.822 4.234 0.513 - 6CAP H84 193 3.991 4.208 0.446 - 6CAP H85 194 3.873 4.083 0.430 - 6CAP H86 195 4.013 4.203 0.201 - 6CAP H87 196 3.876 4.084 0.174 - 6CAP H88 197 3.883 4.232 0.084 - 4.31476 4.31476 4.31476 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210000.0 - 197 - 1TET C1 1 4.245 2.941 0.827 - 1TET O1 2 4.163 3.025 0.865 - 1TET C2 3 4.239 2.891 0.689 - 1TET C3 4 4.122 2.904 0.607 - 1TET C4 5 4.117 2.860 0.474 - 1TET C5 6 4.216 2.780 0.422 - 1TET C6 7 4.195 2.706 0.295 - 1TET C7 8 4.121 2.763 0.182 - 1TET C8 9 4.092 2.673 0.080 - 1TET C9 10 4.120 2.540 0.073 - 1TET O2 11 4.088 2.467 -0.039 - 1TET C10 12 4.072 2.326 -0.031 - 1TET C11 13 4.200 2.488 0.171 - 1TET C12 14 4.234 2.569 0.287 - 1TET C13 15 4.085 2.901 0.168 - 1TET C14 16 4.178 3.000 0.192 - 1TET C15 17 4.151 3.131 0.172 - 1TET C16 18 4.020 3.171 0.136 - 1TET C17 19 3.924 3.074 0.109 - 1TET C18 20 3.951 2.939 0.127 - 1TET C19 21 3.780 3.115 0.073 - 1TET N1 22 3.771 3.195 -0.046 - 1TET C20 23 3.714 3.191 0.183 - 1TET C21 24 4.331 2.761 0.502 - 1TET C22 25 4.346 2.821 0.629 - 1TET H1 26 4.044 2.961 0.659 - 1TET H2 27 4.031 2.885 0.413 - 1TET H3 28 4.040 2.715 -0.005 - 1TET H4 29 4.000 2.300 0.048 - 1TET H5 30 4.164 2.277 0.003 - 1TET H6 31 4.041 2.275 -0.122 - 1TET H7 32 4.235 2.385 0.175 - 1TET H8 33 4.289 2.529 0.370 - 1TET H9 34 4.276 2.974 0.230 - 1TET H10 35 4.234 3.200 0.186 - 1TET H11 36 3.990 3.274 0.128 - 1TET H12 37 3.882 2.860 0.101 - 1TET H13 38 3.724 3.021 0.062 - 1TET H14 39 3.798 3.293 -0.032 - 1TET H15 40 3.610 3.218 0.165 - 1TET H16 41 3.764 3.286 0.198 - 1TET H17 42 3.720 3.136 0.278 - 1TET H18 43 4.413 2.707 0.456 - 1TET H19 44 4.442 2.803 0.676 - 2TET C23 45 3.708 3.151 -0.166 - 2TET O3 46 3.677 3.032 -0.181 - 2TET C24 47 3.695 3.244 -0.277 - 2TET C25 48 3.612 3.213 -0.388 - 2TET C26 49 3.576 3.304 -0.490 - 2TET C27 50 3.637 3.429 -0.495 - 2TET C28 51 3.607 3.530 -0.599 - 2TET C29 52 3.705 3.600 -0.680 - 2TET C30 53 3.669 3.700 -0.775 - 2TET C31 54 3.530 3.730 -0.795 - 2TET O4 55 3.491 3.813 -0.904 - 2TET C32 56 3.587 3.922 -0.944 - 2TET C33 57 3.439 3.662 -0.724 - 2TET C34 58 3.475 3.567 -0.626 - 2TET C35 59 3.853 3.565 -0.677 - 2TET C36 60 3.901 3.432 -0.671 - 2TET C37 61 4.037 3.410 -0.649 - 2TET C38 62 4.129 3.519 -0.648 - 2TET C39 63 4.084 3.653 -0.659 - 2TET C40 64 3.942 3.675 -0.664 - 2TET C41 65 4.176 3.771 -0.668 - 2TET N2 66 4.188 3.834 -0.532 - 2TET C42 67 4.142 3.874 -0.779 - 2TET C43 68 3.724 3.463 -0.389 - 2TET C44 69 3.752 3.376 -0.282 - 2TET H20 70 3.554 3.122 -0.383 - 2TET H21 71 3.502 3.280 -0.566 - 2TET H22 72 3.752 3.752 -0.823 - 2TET H23 73 3.673 3.882 -0.998 - 2TET H24 74 3.612 3.982 -0.857 - 2TET H25 75 3.533 3.986 -1.015 - 2TET H26 76 3.333 3.679 -0.740 - 2TET H27 77 3.396 3.515 -0.572 - 2TET H28 78 3.828 3.352 -0.672 - 2TET H29 79 4.071 3.307 -0.634 - 2TET H30 80 4.233 3.488 -0.646 - 2TET H31 81 3.900 3.774 -0.675 - 2TET H32 82 4.273 3.728 -0.694 - 2TET H33 83 4.101 3.866 -0.491 - 2TET H34 84 4.224 3.944 -0.799 - 2TET H35 85 4.055 3.929 -0.743 - 2TET H36 86 4.113 3.828 -0.873 - 2TET H37 87 3.771 3.561 -0.397 - 2TET H38 88 3.809 3.405 -0.194 - 3TET C45 89 4.299 3.846 -0.454 - 3TET O5 90 4.401 3.807 -0.502 - 3TET C46 91 4.299 3.895 -0.316 - 3TET C47 92 4.182 3.922 -0.245 - 3TET C48 93 4.185 3.960 -0.110 - 3TET C49 94 4.310 3.984 -0.047 - 3TET C50 95 4.312 4.037 0.088 - 3TET C51 96 4.255 3.968 0.194 - 3TET C52 97 4.248 4.031 0.319 - 3TET C53 98 4.300 4.161 0.339 - 3TET O6 99 4.293 4.200 0.472 - 3TET C54 100 4.377 4.307 0.503 - 3TET C55 101 4.356 4.232 0.229 - 3TET C56 102 4.357 4.168 0.102 - 3TET C57 103 4.215 3.822 0.193 - 3TET C58 104 4.309 3.731 0.145 - 3TET C59 105 4.283 3.599 0.148 - 3TET C60 106 4.162 3.548 0.196 - 3TET C61 107 4.066 3.639 0.240 - 3TET C62 108 4.094 3.779 0.242 - 3TET C63 109 3.926 3.595 0.281 - 3TET N3 110 3.837 3.660 0.185 - 3TET C64 111 3.890 3.632 0.418 - 3TET C65 112 4.426 3.961 -0.121 - 3TET C66 113 4.426 3.907 -0.249 - 3TET H39 114 4.078 3.919 -0.278 - 3TET H40 115 4.091 3.973 -0.057 - 3TET H41 116 4.212 3.973 0.404 - 3TET H42 117 4.481 4.273 0.502 - 3TET H43 118 4.351 4.344 0.602 - 3TET H44 119 4.365 4.393 0.437 - 3TET H45 120 4.406 4.329 0.226 - 3TET H46 121 4.391 4.226 0.018 - 3TET H47 122 4.404 3.767 0.106 - 3TET H48 123 4.353 3.532 0.099 - 3TET H49 124 4.136 3.442 0.197 - 3TET H50 125 4.022 3.852 0.275 - 3TET H51 126 3.911 3.486 0.279 - 3TET H52 127 3.809 3.758 0.198 - 3TET H53 128 3.859 3.736 0.434 - 3TET H54 129 3.986 3.618 0.468 - 3TET H55 130 3.814 3.561 0.454 - 3TET H56 131 4.520 3.968 -0.067 - 3TET H57 132 4.520 3.887 -0.299 - 4TET C67 133 3.802 3.607 0.063 - 4TET O7 134 3.834 3.490 0.033 - 4TET C68 135 3.734 3.699 -0.033 - 4TET C69 136 3.635 3.653 -0.112 - 4TET C70 137 3.581 3.739 -0.209 - 4TET C71 138 3.613 3.880 -0.212 - 4TET C72 139 3.556 3.964 -0.320 - 4TET C73 140 3.512 4.098 -0.301 - 4TET C74 141 3.450 4.165 -0.406 - 4TET C75 142 3.429 4.113 -0.529 - 4TET O8 143 3.361 4.185 -0.618 - 4TET C76 144 3.283 4.113 -0.719 - 4TET C77 145 3.478 3.982 -0.552 - 4TET C78 146 3.542 3.911 -0.451 - 4TET C79 147 3.509 4.173 -0.174 - 4TET C80 148 3.528 4.312 -0.172 - 4TET C81 149 3.502 4.386 -0.056 - 4TET C82 150 3.480 4.321 0.064 - 4TET C83 151 3.467 4.183 0.066 - 4TET C84 152 3.481 4.107 -0.054 - 4TET C85 153 3.431 4.114 0.194 - 4TET N4 154 3.534 4.012 0.219 - 4TET C86 155 3.297 4.053 0.192 - 4TET C87 156 3.709 3.921 -0.121 - 4TET C88 157 3.767 3.837 -0.031 - 4TET H58 158 3.604 3.549 -0.098 - 4TET H59 159 3.504 3.709 -0.279 - 4TET H60 160 3.402 4.260 -0.384 - 4TET H61 161 3.253 4.015 -0.681 - 4TET H62 162 3.340 4.108 -0.812 - 4TET H63 163 3.190 4.168 -0.739 - 4TET H64 164 3.461 3.928 -0.644 - 4TET H65 165 3.575 3.813 -0.484 - 4TET H66 166 3.545 4.369 -0.263 - 4TET H67 167 3.517 4.493 -0.055 - 4TET H68 168 3.467 4.385 0.153 - 4TET H69 169 3.463 4.000 -0.048 - 4TET H70 170 3.436 4.183 0.279 - 4TET H71 171 3.525 3.917 0.182 - 4TET H72 172 3.298 3.963 0.130 - 4TET H73 173 3.223 4.124 0.155 - 4TET H74 174 3.262 4.030 0.292 - 4TET H75 175 3.739 4.026 -0.127 - 4TET H76 176 3.842 3.867 0.042 - 5CAP C89 177 4.340 2.934 1.048 - 5CAP O9 178 4.328 2.874 0.916 - 5CAP H77 179 4.332 3.042 1.030 - 5CAP H78 180 4.441 2.929 1.089 - 5CAP H79 181 4.267 2.899 1.122 - 6CAP C90 182 3.752 4.287 0.525 - 6CAP C91 183 3.759 4.143 0.481 - 6CAP C92 184 3.718 4.046 0.596 - 6CAP C93 185 3.906 4.111 0.441 - 6CAP O10 186 3.674 4.138 0.363 - 6CAP C94 187 3.656 4.027 0.282 - 6CAP O11 188 3.727 3.929 0.280 - 6CAP H80 189 3.648 4.318 0.521 - 6CAP H81 190 3.815 4.353 0.465 - 6CAP H82 191 3.777 4.302 0.631 - 6CAP H83 192 3.789 4.060 0.678 - 6CAP H84 193 3.713 3.941 0.563 - 6CAP H85 194 3.621 4.071 0.636 - 6CAP H86 195 3.977 4.133 0.521 - 6CAP H87 196 3.917 4.004 0.421 - 6CAP H88 197 3.933 4.160 0.347 - 4.32502 4.32502 4.32502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210800.0 - 197 - 1TET C1 1 4.409 2.824 0.711 - 1TET O1 2 4.341 2.877 0.798 - 1TET C2 3 4.335 2.777 0.595 - 1TET C3 4 4.195 2.786 0.584 - 1TET C4 5 4.125 2.743 0.469 - 1TET C5 6 4.191 2.684 0.364 - 1TET C6 7 4.113 2.628 0.257 - 1TET C7 8 4.030 2.709 0.174 - 1TET C8 9 3.971 2.647 0.069 - 1TET C9 10 3.971 2.508 0.047 - 1TET O2 11 3.901 2.457 -0.060 - 1TET C10 12 3.817 2.343 -0.038 - 1TET C11 13 4.051 2.430 0.128 - 1TET C12 14 4.121 2.492 0.235 - 1TET C13 15 4.028 2.858 0.178 - 1TET C14 16 4.144 2.940 0.179 - 1TET C15 17 4.140 3.078 0.170 - 1TET C16 18 4.022 3.142 0.160 - 1TET C17 19 3.898 3.066 0.152 - 1TET C18 20 3.906 2.926 0.152 - 1TET C19 21 3.763 3.142 0.136 - 1TET N1 22 3.762 3.230 0.022 - 1TET C20 23 3.736 3.233 0.262 - 1TET C21 24 4.332 2.670 0.370 - 1TET C22 25 4.403 2.724 0.484 - 1TET H1 26 4.139 2.831 0.665 - 1TET H2 27 4.018 2.758 0.462 - 1TET H3 28 3.921 2.707 -0.006 - 1TET H4 29 3.746 2.360 0.043 - 1TET H5 30 3.870 2.253 -0.003 - 1TET H6 31 3.760 2.321 -0.129 - 1TET H7 32 4.056 2.321 0.123 - 1TET H8 33 4.198 2.440 0.290 - 1TET H9 34 4.239 2.892 0.197 - 1TET H10 35 4.235 3.131 0.171 - 1TET H11 36 4.011 3.250 0.161 - 1TET H12 37 3.811 2.875 0.138 - 1TET H13 38 3.685 3.065 0.134 - 1TET H14 39 3.789 3.328 0.035 - 1TET H15 40 3.814 3.310 0.273 - 1TET H16 41 3.730 3.169 0.351 - 1TET H17 42 3.640 3.283 0.245 - 1TET H18 43 4.384 2.617 0.291 - 1TET H19 44 4.511 2.712 0.486 - 2TET C23 45 3.722 3.178 -0.098 - 2TET O3 46 3.683 3.063 -0.102 - 2TET C24 47 3.715 3.263 -0.216 - 2TET C25 48 3.661 3.211 -0.337 - 2TET C26 49 3.646 3.295 -0.451 - 2TET C27 50 3.701 3.428 -0.444 - 2TET C28 51 3.691 3.514 -0.557 - 2TET C29 52 3.803 3.569 -0.627 - 2TET C30 53 3.781 3.670 -0.720 - 2TET C31 54 3.653 3.723 -0.747 - 2TET O4 55 3.633 3.819 -0.842 - 2TET C32 56 3.508 3.819 -0.910 - 2TET C33 57 3.540 3.661 -0.675 - 2TET C34 58 3.562 3.559 -0.590 - 2TET C35 59 3.946 3.536 -0.600 - 2TET C36 60 3.997 3.403 -0.581 - 2TET C37 61 4.131 3.378 -0.550 - 2TET C38 62 4.221 3.482 -0.552 - 2TET C39 63 4.181 3.615 -0.578 - 2TET C40 64 4.043 3.640 -0.603 - 2TET C41 65 4.284 3.722 -0.604 - 2TET N2 66 4.269 3.801 -0.488 - 2TET C42 67 4.268 3.801 -0.738 - 2TET C43 68 3.749 3.478 -0.326 - 2TET C44 69 3.762 3.397 -0.215 - 2TET H20 70 3.632 3.106 -0.340 - 2TET H21 71 3.597 3.257 -0.540 - 2TET H22 72 3.868 3.714 -0.768 - 2TET H23 73 3.480 3.714 -0.929 - 2TET H24 74 3.517 3.870 -1.006 - 2TET H25 75 3.431 3.868 -0.850 - 2TET H26 76 3.439 3.689 -0.700 - 2TET H27 77 3.477 3.516 -0.541 - 2TET H28 78 3.928 3.319 -0.589 - 2TET H29 79 4.172 3.281 -0.528 - 2TET H30 80 4.326 3.456 -0.545 - 2TET H31 81 4.013 3.742 -0.620 - 2TET H32 82 4.385 3.680 -0.611 - 2TET H33 83 4.186 3.785 -0.431 - 2TET H34 84 4.352 3.872 -0.740 - 2TET H35 85 4.181 3.867 -0.733 - 2TET H36 86 4.274 3.735 -0.824 - 2TET H37 87 3.794 3.577 -0.325 - 2TET H38 88 3.815 3.438 -0.131 - 3TET C45 89 4.374 3.870 -0.427 - 3TET O5 90 4.476 3.885 -0.488 - 3TET C46 91 4.345 3.932 -0.295 - 3TET C47 92 4.220 3.934 -0.241 - 3TET C48 93 4.200 3.989 -0.112 - 3TET C49 94 4.303 4.040 -0.039 - 3TET C50 95 4.279 4.093 0.087 - 3TET C51 96 4.226 4.020 0.199 - 3TET C52 97 4.205 4.081 0.325 - 3TET C53 98 4.244 4.215 0.346 - 3TET O6 99 4.243 4.254 0.481 - 3TET C54 100 4.251 4.389 0.515 - 3TET C55 101 4.294 4.287 0.238 - 3TET C56 102 4.302 4.228 0.110 - 3TET C57 103 4.212 3.873 0.188 - 3TET C58 104 4.303 3.786 0.134 - 3TET C59 105 4.287 3.643 0.142 - 3TET C60 106 4.164 3.595 0.194 - 3TET C61 107 4.068 3.685 0.243 - 3TET C62 108 4.097 3.822 0.248 - 3TET C63 109 3.927 3.633 0.281 - 3TET N3 110 3.826 3.703 0.199 - 3TET C64 111 3.883 3.665 0.427 - 3TET C65 112 4.425 4.048 -0.095 - 3TET C66 113 4.447 3.993 -0.223 - 3TET H39 114 4.133 3.899 -0.295 - 3TET H40 115 4.102 3.988 -0.067 - 3TET H41 116 4.177 4.019 0.409 - 3TET H42 117 4.174 4.437 0.455 - 3TET H43 118 4.349 4.432 0.491 - 3TET H44 119 4.231 4.405 0.621 - 3TET H45 120 4.332 4.385 0.258 - 3TET H46 121 4.342 4.288 0.029 - 3TET H47 122 4.399 3.821 0.098 - 3TET H48 123 4.359 3.580 0.091 - 3TET H49 124 4.149 3.488 0.185 - 3TET H50 125 4.022 3.891 0.285 - 3TET H51 126 3.924 3.525 0.264 - 3TET H52 127 3.803 3.798 0.227 - 3TET H53 128 3.876 3.773 0.447 - 3TET H54 129 3.957 3.624 0.496 - 3TET H55 130 3.787 3.618 0.449 - 3TET H56 131 4.513 4.092 -0.047 - 3TET H57 132 4.546 3.996 -0.266 - 4TET C67 133 3.751 3.649 0.101 - 4TET O7 134 3.753 3.524 0.090 - 4TET C68 135 3.672 3.730 0.011 - 4TET C69 136 3.575 3.669 -0.074 - 4TET C70 137 3.515 3.747 -0.172 - 4TET C71 138 3.546 3.886 -0.190 - 4TET C72 139 3.486 3.968 -0.294 - 4TET C73 140 3.462 4.111 -0.281 - 4TET C74 141 3.413 4.178 -0.392 - 4TET C75 142 3.385 4.119 -0.516 - 4TET O8 143 3.345 4.200 -0.616 - 4TET C76 144 3.273 4.138 -0.722 - 4TET C77 145 3.409 3.983 -0.526 - 4TET C78 146 3.456 3.910 -0.421 - 4TET C79 147 3.471 4.181 -0.147 - 4TET C80 148 3.538 4.307 -0.132 - 4TET C81 149 3.533 4.369 -0.005 - 4TET C82 150 3.479 4.309 0.098 - 4TET C83 151 3.424 4.179 0.095 - 4TET C84 152 3.421 4.123 -0.033 - 4TET C85 153 3.380 4.106 0.216 - 4TET N4 154 3.476 4.001 0.245 - 4TET C86 155 3.245 4.041 0.209 - 4TET C87 156 3.643 3.940 -0.111 - 4TET C88 157 3.706 3.863 -0.011 - 4TET H58 158 3.544 3.569 -0.046 - 4TET H59 159 3.448 3.695 -0.238 - 4TET H60 160 3.384 4.283 -0.382 - 4TET H61 161 3.213 4.059 -0.675 - 4TET H62 162 3.348 4.093 -0.789 - 4TET H63 163 3.202 4.198 -0.779 - 4TET H64 164 3.398 3.940 -0.625 - 4TET H65 165 3.478 3.805 -0.438 - 4TET H66 166 3.582 4.345 -0.223 - 4TET H67 167 3.577 4.468 0.001 - 4TET H68 168 3.488 4.356 0.196 - 4TET H69 169 3.380 4.023 -0.040 - 4TET H70 170 3.372 4.174 0.300 - 4TET H71 171 3.466 3.918 0.188 - 4TET H72 172 3.240 3.962 0.134 - 4TET H73 173 3.165 4.113 0.187 - 4TET H74 174 3.218 4.001 0.307 - 4TET H75 175 3.666 4.046 -0.109 - 4TET H76 176 3.790 3.896 0.050 - 5CAP C89 177 4.619 2.852 0.834 - 5CAP O9 178 4.537 2.781 0.729 - 5CAP H77 179 4.617 2.796 0.928 - 5CAP H78 180 4.587 2.956 0.846 - 5CAP H79 181 4.722 2.840 0.800 - 6CAP C90 182 3.762 4.353 0.384 - 6CAP C91 183 3.762 4.207 0.351 - 6CAP C92 184 3.830 4.124 0.464 - 6CAP C93 185 3.851 4.193 0.220 - 6CAP O10 186 3.624 4.165 0.341 - 6CAP C94 187 3.597 4.038 0.291 - 6CAP O11 188 3.677 3.941 0.279 - 6CAP H80 189 3.715 4.373 0.481 - 6CAP H81 190 3.702 4.399 0.304 - 6CAP H82 191 3.862 4.396 0.383 - 6CAP H83 192 3.784 4.136 0.563 - 6CAP H84 193 3.935 4.152 0.467 - 6CAP H85 194 3.829 4.020 0.433 - 6CAP H86 195 3.948 4.242 0.229 - 6CAP H87 196 3.867 4.086 0.205 - 6CAP H88 197 3.802 4.232 0.131 - 4.32554 4.32554 4.32554 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 211000.0 - 197 - 1TET C1 1 4.194 3.032 0.747 - 1TET O1 2 4.130 3.131 0.772 - 1TET C2 3 4.154 2.945 0.631 - 1TET C3 4 4.028 2.959 0.573 - 1TET C4 5 3.997 2.883 0.458 - 1TET C5 6 4.086 2.790 0.408 - 1TET C6 7 4.046 2.701 0.300 - 1TET C7 8 3.999 2.753 0.173 - 1TET C8 9 3.952 2.665 0.070 - 1TET C9 10 3.971 2.524 0.094 - 1TET O2 11 3.942 2.427 -0.001 - 1TET C10 12 3.866 2.470 -0.123 - 1TET C11 13 4.017 2.474 0.219 - 1TET C12 14 4.060 2.564 0.317 - 1TET C13 15 3.989 2.899 0.147 - 1TET C14 16 4.101 2.983 0.172 - 1TET C15 17 4.090 3.122 0.156 - 1TET C16 18 3.968 3.181 0.118 - 1TET C17 19 3.859 3.099 0.085 - 1TET C18 20 3.869 2.960 0.101 - 1TET C19 21 3.726 3.151 0.034 - 1TET N1 22 3.752 3.238 -0.077 - 1TET C20 23 3.655 3.227 0.144 - 1TET C21 24 4.207 2.769 0.470 - 1TET C22 25 4.239 2.849 0.581 - 1TET H1 26 3.951 3.030 0.602 - 1TET H2 27 3.896 2.893 0.418 - 1TET H3 28 3.911 2.708 -0.021 - 1TET H4 29 3.776 2.525 -0.093 - 1TET H5 30 3.834 2.382 -0.178 - 1TET H6 31 3.930 2.532 -0.188 - 1TET H7 32 4.030 2.367 0.231 - 1TET H8 33 4.099 2.527 0.411 - 1TET H9 34 4.191 2.934 0.207 - 1TET H10 35 4.179 3.185 0.166 - 1TET H11 36 3.964 3.288 0.108 - 1TET H12 37 3.784 2.896 0.076 - 1TET H13 38 3.663 3.067 0.007 - 1TET H14 39 3.789 3.332 -0.060 - 1TET H15 40 3.716 3.313 0.173 - 1TET H16 41 3.647 3.166 0.234 - 1TET H17 42 3.560 3.264 0.105 - 1TET H18 43 4.280 2.697 0.436 - 1TET H19 44 4.336 2.835 0.628 - 2TET C23 45 3.707 3.209 -0.208 - 2TET O3 46 3.649 3.099 -0.227 - 2TET C24 47 3.726 3.298 -0.320 - 2TET C25 48 3.661 3.274 -0.442 - 2TET C26 49 3.681 3.364 -0.549 - 2TET C27 50 3.759 3.481 -0.531 - 2TET C28 51 3.777 3.578 -0.638 - 2TET C29 52 3.902 3.609 -0.704 - 2TET C30 53 3.901 3.699 -0.807 - 2TET C31 54 3.790 3.762 -0.847 - 2TET O4 55 3.804 3.856 -0.947 - 2TET C32 56 3.706 3.864 -1.053 - 2TET C33 57 3.665 3.736 -0.787 - 2TET C34 58 3.656 3.641 -0.686 - 2TET C35 59 4.032 3.549 -0.667 - 2TET C36 60 4.050 3.411 -0.650 - 2TET C37 61 4.176 3.361 -0.621 - 2TET C38 62 4.292 3.439 -0.613 - 2TET C39 63 4.273 3.577 -0.632 - 2TET C40 64 4.146 3.633 -0.655 - 2TET C41 65 4.401 3.660 -0.628 - 2TET N2 66 4.385 3.735 -0.499 - 2TET C42 67 4.419 3.756 -0.750 - 2TET C43 68 3.807 3.513 -0.407 - 2TET C44 69 3.797 3.418 -0.301 - 2TET H20 70 3.605 3.183 -0.458 - 2TET H21 71 3.640 3.342 -0.647 - 2TET H22 72 3.999 3.713 -0.851 - 2TET H23 73 3.752 3.904 -1.144 - 2TET H24 74 3.616 3.921 -1.028 - 2TET H25 75 3.677 3.761 -1.074 - 2TET H26 76 3.577 3.793 -0.815 - 2TET H27 77 3.561 3.634 -0.635 - 2TET H28 78 3.973 3.338 -0.671 - 2TET H29 79 4.184 3.255 -0.606 - 2TET H30 80 4.389 3.397 -0.587 - 2TET H31 81 4.142 3.740 -0.670 - 2TET H32 82 4.483 3.588 -0.613 - 2TET H33 83 4.296 3.784 -0.492 - 2TET H34 84 4.509 3.817 -0.737 - 2TET H35 85 4.333 3.822 -0.753 - 2TET H36 86 4.433 3.701 -0.844 - 2TET H37 87 3.873 3.599 -0.397 - 2TET H38 88 3.843 3.440 -0.206 - 3TET C45 89 4.487 3.769 -0.409 - 3TET O5 90 4.603 3.726 -0.431 - 3TET C46 91 4.463 3.864 -0.306 - 3TET C47 92 4.331 3.887 -0.253 - 3TET C48 93 4.305 3.970 -0.148 - 3TET C49 94 4.414 4.041 -0.089 - 3TET C50 95 4.388 4.113 0.040 - 3TET C51 96 4.340 4.041 0.154 - 3TET C52 97 4.302 4.125 0.260 - 3TET C53 98 4.312 4.258 0.267 - 3TET O6 99 4.258 4.320 0.372 - 3TET C54 100 4.169 4.427 0.328 - 3TET C55 101 4.371 4.320 0.160 - 3TET C56 102 4.411 4.254 0.042 - 3TET C57 103 4.316 3.898 0.156 - 3TET C58 104 4.423 3.808 0.134 - 3TET C59 105 4.413 3.671 0.149 - 3TET C60 106 4.287 3.622 0.173 - 3TET C61 107 4.170 3.703 0.165 - 3TET C62 108 4.184 3.844 0.156 - 3TET C63 109 4.037 3.630 0.189 - 3TET N3 110 3.920 3.692 0.132 - 3TET C64 111 4.010 3.628 0.337 - 3TET C65 112 4.544 4.022 -0.140 - 3TET C66 113 4.570 3.935 -0.245 - 3TET H39 114 4.241 3.833 -0.283 - 3TET H40 115 4.206 3.983 -0.106 - 3TET H41 116 4.254 4.081 0.348 - 3TET H42 117 4.109 4.456 0.414 - 3TET H43 118 4.104 4.395 0.247 - 3TET H44 119 4.215 4.520 0.294 - 3TET H45 120 4.385 4.428 0.169 - 3TET H46 121 4.435 4.301 -0.053 - 3TET H47 122 4.523 3.850 0.125 - 3TET H48 123 4.504 3.611 0.148 - 3TET H49 124 4.275 3.515 0.190 - 3TET H50 125 4.090 3.896 0.167 - 3TET H51 126 4.052 3.528 0.155 - 3TET H52 127 3.880 3.771 0.181 - 3TET H53 128 3.995 3.725 0.386 - 3TET H54 129 4.094 3.580 0.389 - 3TET H55 130 3.925 3.563 0.362 - 3TET H56 131 4.624 4.079 -0.094 - 3TET H57 132 4.670 3.923 -0.286 - 4TET C67 133 3.827 3.622 0.058 - 4TET O7 134 3.852 3.505 0.026 - 4TET C68 135 3.706 3.689 -0.000 - 4TET C69 136 3.595 3.610 -0.041 - 4TET C70 137 3.481 3.672 -0.095 - 4TET C71 138 3.475 3.813 -0.108 - 4TET C72 139 3.359 3.879 -0.170 - 4TET C73 140 3.280 3.983 -0.110 - 4TET C74 141 3.170 4.030 -0.187 - 4TET C75 142 3.134 3.967 -0.311 - 4TET O8 143 3.026 4.018 -0.383 - 4TET C76 144 2.933 4.112 -0.329 - 4TET C77 145 3.212 3.861 -0.362 - 4TET C78 146 3.327 3.822 -0.295 - 4TET C79 147 3.324 4.041 0.018 - 4TET C80 148 3.320 4.178 0.025 - 4TET C81 149 3.352 4.248 0.142 - 4TET C82 150 3.383 4.176 0.258 - 4TET C83 151 3.391 4.030 0.250 - 4TET C84 152 3.370 3.970 0.132 - 4TET C85 153 3.441 3.957 0.371 - 4TET N4 154 3.567 3.886 0.339 - 4TET C86 155 3.338 3.848 0.418 - 4TET C87 156 3.585 3.890 -0.066 - 4TET C88 157 3.697 3.827 -0.014 - 4TET H58 158 3.594 3.504 -0.014 - 4TET H59 159 3.390 3.618 -0.123 - 4TET H60 160 3.123 4.122 -0.154 - 4TET H61 161 2.839 4.119 -0.383 - 4TET H62 162 2.973 4.213 -0.341 - 4TET H63 163 2.904 4.091 -0.226 - 4TET H64 164 3.185 3.819 -0.459 - 4TET H65 165 3.401 3.760 -0.344 - 4TET H66 166 3.290 4.238 -0.060 - 4TET H67 167 3.361 4.356 0.149 - 4TET H68 168 3.395 4.225 0.354 - 4TET H69 169 3.389 3.863 0.131 - 4TET H70 170 3.457 4.023 0.458 - 4TET H71 171 3.570 3.788 0.315 - 4TET H72 172 3.338 3.757 0.357 - 4TET H73 173 3.236 3.884 0.414 - 4TET H74 174 3.355 3.820 0.522 - 4TET H75 175 3.587 3.998 -0.077 - 4TET H76 176 3.780 3.892 0.010 - 5CAP C89 177 4.324 3.064 0.940 - 5CAP O9 178 4.294 2.986 0.825 - 5CAP H77 179 4.407 3.024 1.000 - 5CAP H78 180 4.238 3.075 1.006 - 5CAP H79 181 4.361 3.160 0.903 - 6CAP C90 182 3.754 4.313 0.366 - 6CAP C91 183 3.795 4.163 0.332 - 6CAP C92 184 3.927 4.145 0.402 - 6CAP C93 185 3.807 4.150 0.179 - 6CAP O10 186 3.692 4.084 0.392 - 6CAP C94 187 3.686 3.949 0.348 - 6CAP O11 188 3.784 3.882 0.321 - 6CAP H80 189 3.750 4.320 0.475 - 6CAP H81 190 3.660 4.337 0.315 - 6CAP H82 191 3.824 4.388 0.331 - 6CAP H83 192 4.003 4.202 0.347 - 6CAP H84 193 3.959 4.041 0.411 - 6CAP H85 194 3.917 4.183 0.503 - 6CAP H86 195 3.857 4.057 0.150 - 6CAP H87 196 3.704 4.150 0.140 - 6CAP H88 197 3.865 4.226 0.127 - 4.32887 4.32887 4.32887 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 211200.0 - 197 - 1TET C1 1 4.465 2.805 0.646 - 1TET O1 2 4.432 2.913 0.702 - 1TET C2 3 4.368 2.750 0.547 - 1TET C3 4 4.236 2.795 0.528 - 1TET C4 5 4.156 2.737 0.434 - 1TET C5 6 4.202 2.639 0.350 - 1TET C6 7 4.115 2.577 0.249 - 1TET C7 8 4.040 2.660 0.162 - 1TET C8 9 3.957 2.596 0.066 - 1TET C9 10 3.944 2.458 0.053 - 1TET O2 11 3.848 2.406 -0.031 - 1TET C10 12 3.801 2.271 -0.015 - 1TET C11 13 4.024 2.383 0.142 - 1TET C12 14 4.106 2.438 0.235 - 1TET C13 15 4.042 2.804 0.154 - 1TET C14 16 4.163 2.874 0.150 - 1TET C15 17 4.164 3.016 0.135 - 1TET C16 18 4.038 3.090 0.124 - 1TET C17 19 3.916 3.024 0.127 - 1TET C18 20 3.920 2.883 0.143 - 1TET C19 21 3.784 3.090 0.126 - 1TET N1 22 3.788 3.210 0.031 - 1TET C20 23 3.750 3.150 0.263 - 1TET C21 24 4.334 2.601 0.363 - 1TET C22 25 4.415 2.649 0.468 - 1TET H1 26 4.196 2.868 0.598 - 1TET H2 27 4.053 2.772 0.427 - 1TET H3 28 3.893 2.653 -0.000 - 1TET H4 29 3.885 2.202 -0.030 - 1TET H5 30 3.720 2.256 -0.086 - 1TET H6 31 3.763 2.251 0.086 - 1TET H7 32 4.032 2.275 0.128 - 1TET H8 33 4.168 2.372 0.293 - 1TET H9 34 4.254 2.816 0.145 - 1TET H10 35 4.260 3.065 0.128 - 1TET H11 36 4.040 3.197 0.108 - 1TET H12 37 3.826 2.829 0.143 - 1TET H13 38 3.709 3.019 0.093 - 1TET H14 39 3.770 3.298 0.079 - 1TET H15 40 3.735 3.068 0.333 - 1TET H16 41 3.664 3.218 0.266 - 1TET H17 42 3.836 3.206 0.301 - 1TET H18 43 4.376 2.524 0.299 - 1TET H19 44 4.513 2.606 0.484 - 2TET C23 45 3.765 3.206 -0.103 - 2TET O3 46 3.749 3.098 -0.158 - 2TET C24 47 3.749 3.331 -0.183 - 2TET C25 48 3.673 3.320 -0.299 - 2TET C26 49 3.668 3.434 -0.380 - 2TET C27 50 3.742 3.548 -0.352 - 2TET C28 51 3.724 3.666 -0.437 - 2TET C29 52 3.835 3.734 -0.488 - 2TET C30 53 3.811 3.861 -0.551 - 2TET C31 54 3.675 3.906 -0.568 - 2TET O4 55 3.666 4.029 -0.628 - 2TET C32 56 3.551 4.106 -0.623 - 2TET C33 57 3.564 3.835 -0.534 - 2TET C34 58 3.588 3.711 -0.467 - 2TET C35 59 3.976 3.687 -0.485 - 2TET C36 60 4.006 3.551 -0.517 - 2TET C37 61 4.135 3.508 -0.514 - 2TET C38 62 4.237 3.588 -0.476 - 2TET C39 63 4.217 3.724 -0.450 - 2TET C40 64 4.086 3.770 -0.448 - 2TET C41 65 4.326 3.812 -0.409 - 2TET N2 66 4.291 3.875 -0.284 - 2TET C42 67 4.366 3.918 -0.515 - 2TET C43 68 3.827 3.547 -0.238 - 2TET C44 69 3.826 3.440 -0.150 - 2TET H20 70 3.622 3.228 -0.326 - 2TET H21 71 3.606 3.430 -0.469 - 2TET H22 72 3.897 3.918 -0.584 - 2TET H23 73 3.479 4.069 -0.697 - 2TET H24 74 3.572 4.212 -0.643 - 2TET H25 75 3.504 4.104 -0.524 - 2TET H26 76 3.466 3.878 -0.547 - 2TET H27 77 3.505 3.655 -0.426 - 2TET H28 78 3.920 3.490 -0.543 - 2TET H29 79 4.160 3.406 -0.542 - 2TET H30 80 4.336 3.546 -0.485 - 2TET H31 81 4.068 3.876 -0.428 - 2TET H32 82 4.417 3.753 -0.392 - 2TET H33 83 4.191 3.874 -0.262 - 2TET H34 84 4.400 3.872 -0.609 - 2TET H35 85 4.443 3.986 -0.477 - 2TET H36 86 4.281 3.982 -0.542 - 2TET H37 87 3.887 3.632 -0.209 - 2TET H38 88 3.877 3.452 -0.055 - 3TET C45 89 4.377 3.935 -0.197 - 3TET O5 90 4.494 3.951 -0.220 - 3TET C46 91 4.325 3.970 -0.059 - 3TET C47 92 4.405 4.041 0.029 - 3TET C48 93 4.359 4.068 0.155 - 3TET C49 94 4.230 4.033 0.198 - 3TET C50 95 4.186 4.069 0.334 - 3TET C51 96 4.109 3.985 0.421 - 3TET C52 97 4.060 4.041 0.536 - 3TET C53 98 4.085 4.174 0.573 - 3TET O6 99 4.023 4.212 0.687 - 3TET C54 100 4.105 4.294 0.775 - 3TET C55 101 4.166 4.253 0.493 - 3TET C56 102 4.212 4.202 0.369 - 3TET C57 103 4.082 3.839 0.399 - 3TET C58 104 4.184 3.761 0.349 - 3TET C59 105 4.162 3.625 0.318 - 3TET C60 106 4.027 3.572 0.336 - 3TET C61 107 3.923 3.654 0.383 - 3TET C62 108 3.954 3.788 0.409 - 3TET C63 109 3.784 3.601 0.397 - 3TET N3 110 3.699 3.658 0.300 - 3TET C64 111 3.720 3.635 0.531 - 3TET C65 112 4.146 3.970 0.107 - 3TET C66 113 4.193 3.940 -0.018 - 3TET H39 114 4.509 4.065 0.008 - 3TET H40 115 4.429 4.106 0.229 - 3TET H41 116 4.001 3.985 0.608 - 3TET H42 117 4.093 4.399 0.749 - 3TET H43 118 4.210 4.266 0.764 - 3TET H44 119 4.064 4.273 0.875 - 3TET H45 120 4.183 4.356 0.522 - 3TET H46 121 4.261 4.271 0.302 - 3TET H47 122 4.287 3.793 0.339 - 3TET H48 123 4.243 3.565 0.276 - 3TET H49 124 4.006 3.469 0.311 - 3TET H50 125 3.875 3.859 0.435 - 3TET H51 126 3.779 3.492 0.393 - 3TET H52 127 3.676 3.756 0.313 - 3TET H53 128 3.624 3.584 0.549 - 3TET H54 129 3.695 3.741 0.529 - 3TET H55 130 3.788 3.621 0.616 - 3TET H56 131 4.044 3.951 0.138 - 3TET H57 132 4.120 3.904 -0.090 - 4TET C67 133 3.671 3.597 0.179 - 4TET O7 134 3.723 3.493 0.145 - 4TET C68 135 3.577 3.670 0.088 - 4TET C69 136 3.518 3.796 0.122 - 4TET C70 137 3.431 3.863 0.041 - 4TET C71 138 3.395 3.801 -0.086 - 4TET C72 139 3.305 3.867 -0.175 - 4TET C73 140 3.325 3.992 -0.239 - 4TET C74 141 3.231 4.045 -0.329 - 4TET C75 142 3.121 3.962 -0.371 - 4TET O8 143 3.033 4.024 -0.453 - 4TET C76 144 2.898 4.001 -0.423 - 4TET C77 145 3.097 3.839 -0.310 - 4TET C78 146 3.192 3.791 -0.221 - 4TET C79 147 3.446 4.072 -0.200 - 4TET C80 148 3.422 4.198 -0.134 - 4TET C81 149 3.527 4.277 -0.098 - 4TET C82 150 3.657 4.231 -0.106 - 4TET C83 151 3.682 4.100 -0.152 - 4TET C84 152 3.576 4.024 -0.213 - 4TET C85 153 3.820 4.037 -0.145 - 4TET N4 154 3.875 4.017 -0.280 - 4TET C86 155 3.806 3.896 -0.086 - 4TET C87 156 3.450 3.678 -0.117 - 4TET C88 157 3.534 3.614 -0.035 - 4TET H58 158 3.544 3.856 0.208 - 4TET H59 159 3.397 3.962 0.068 - 4TET H60 160 3.244 4.142 -0.375 - 4TET H61 161 2.841 4.091 -0.447 - 4TET H62 162 2.881 3.984 -0.316 - 4TET H63 163 2.855 3.913 -0.473 - 4TET H64 164 3.016 3.776 -0.344 - 4TET H65 165 3.179 3.692 -0.179 - 4TET H66 166 3.318 4.222 -0.116 - 4TET H67 167 3.510 4.371 -0.047 - 4TET H68 168 3.739 4.288 -0.065 - 4TET H69 169 3.589 3.925 -0.255 - 4TET H70 170 3.884 4.101 -0.082 - 4TET H71 171 3.800 3.988 -0.344 - 4TET H72 172 3.745 3.841 -0.156 - 4TET H73 173 3.764 3.900 0.015 - 4TET H74 174 3.904 3.847 -0.086 - 4TET H75 175 3.423 3.644 -0.217 - 4TET H76 176 3.581 3.524 -0.074 - 5CAP C89 177 4.676 2.798 0.763 - 5CAP O9 178 4.592 2.748 0.658 - 5CAP H77 179 4.634 2.798 0.864 - 5CAP H78 180 4.707 2.899 0.734 - 5CAP H79 181 4.770 2.740 0.765 - 6CAP C90 182 4.128 4.292 -0.515 - 6CAP C91 183 3.975 4.276 -0.512 - 6CAP C92 184 3.933 4.293 -0.654 - 6CAP C93 185 3.906 4.382 -0.432 - 6CAP O10 186 3.943 4.143 -0.462 - 6CAP C94 187 3.956 4.118 -0.329 - 6CAP O11 188 4.034 4.166 -0.250 - 6CAP H80 189 4.174 4.200 -0.552 - 6CAP H81 190 4.163 4.315 -0.415 - 6CAP H82 191 4.164 4.370 -0.583 - 6CAP H83 192 3.826 4.277 -0.667 - 6CAP H84 193 3.983 4.219 -0.718 - 6CAP H85 194 3.951 4.397 -0.683 - 6CAP H86 195 3.938 4.479 -0.472 - 6CAP H87 196 3.797 4.384 -0.433 - 6CAP H88 197 3.941 4.376 -0.329 - 4.31986 4.31986 4.31986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 211400.0 - 197 - 1TET C1 1 4.103 2.806 0.834 - 1TET O1 2 3.989 2.829 0.872 - 1TET C2 3 4.128 2.778 0.685 - 1TET C3 4 4.028 2.793 0.594 - 1TET C4 5 4.054 2.774 0.461 - 1TET C5 6 4.172 2.739 0.406 - 1TET C6 7 4.194 2.714 0.262 - 1TET C7 8 4.132 2.792 0.158 - 1TET C8 9 4.162 2.753 0.021 - 1TET C9 10 4.247 2.652 -0.010 - 1TET O2 11 4.283 2.608 -0.137 - 1TET C10 12 4.261 2.686 -0.256 - 1TET C11 13 4.310 2.584 0.096 - 1TET C12 14 4.286 2.612 0.226 - 1TET C13 15 4.061 2.911 0.187 - 1TET C14 16 4.115 3.016 0.264 - 1TET C15 17 4.048 3.137 0.281 - 1TET C16 18 3.916 3.142 0.227 - 1TET C17 19 3.860 3.041 0.155 - 1TET C18 20 3.936 2.926 0.129 - 1TET C19 21 3.719 3.045 0.091 - 1TET N1 22 3.705 3.162 0.004 - 1TET C20 23 3.621 3.065 0.203 - 1TET C21 24 4.278 2.734 0.497 - 1TET C22 25 4.252 2.750 0.636 - 1TET H1 26 3.928 2.805 0.636 - 1TET H2 27 3.974 2.768 0.388 - 1TET H3 28 4.109 2.817 -0.050 - 1TET H4 29 4.309 2.626 -0.334 - 1TET H5 30 4.298 2.788 -0.247 - 1TET H6 31 4.155 2.694 -0.280 - 1TET H7 32 4.379 2.507 0.064 - 1TET H8 33 4.333 2.558 0.306 - 1TET H9 34 4.217 3.006 0.299 - 1TET H10 35 4.091 3.205 0.355 - 1TET H11 36 3.859 3.234 0.238 - 1TET H12 37 3.906 2.847 0.060 - 1TET H13 38 3.707 2.954 0.031 - 1TET H14 39 3.718 3.251 0.054 - 1TET H15 40 3.610 2.976 0.264 - 1TET H16 41 3.520 3.082 0.162 - 1TET H17 42 3.649 3.150 0.267 - 1TET H18 43 4.381 2.707 0.471 - 1TET H19 44 4.336 2.752 0.704 - 2TET C23 45 3.668 3.163 -0.130 - 2TET O3 46 3.619 3.056 -0.169 - 2TET C24 47 3.664 3.289 -0.209 - 2TET C25 48 3.564 3.312 -0.307 - 2TET C26 49 3.570 3.429 -0.378 - 2TET C27 50 3.661 3.533 -0.356 - 2TET C28 51 3.655 3.659 -0.435 - 2TET C29 52 3.768 3.720 -0.495 - 2TET C30 53 3.745 3.842 -0.564 - 2TET C31 54 3.622 3.902 -0.572 - 2TET O4 55 3.619 4.026 -0.632 - 2TET C32 56 3.565 4.132 -0.554 - 2TET C33 57 3.512 3.844 -0.505 - 2TET C34 58 3.527 3.720 -0.446 - 2TET C35 59 3.902 3.664 -0.496 - 2TET C36 60 3.924 3.528 -0.527 - 2TET C37 61 4.050 3.470 -0.533 - 2TET C38 62 4.164 3.548 -0.512 - 2TET C39 63 4.147 3.687 -0.485 - 2TET C40 64 4.020 3.741 -0.476 - 2TET C41 65 4.268 3.775 -0.446 - 2TET N2 66 4.246 3.831 -0.306 - 2TET C42 67 4.290 3.878 -0.562 - 2TET C43 68 3.755 3.508 -0.253 - 2TET C44 69 3.756 3.389 -0.185 - 2TET H20 70 3.483 3.244 -0.333 - 2TET H21 71 3.494 3.446 -0.453 - 2TET H22 72 3.829 3.892 -0.611 - 2TET H23 73 3.596 4.126 -0.449 - 2TET H24 74 3.456 4.130 -0.557 - 2TET H25 75 3.600 4.225 -0.600 - 2TET H26 76 3.416 3.893 -0.512 - 2TET H27 77 3.438 3.679 -0.402 - 2TET H28 78 3.837 3.468 -0.555 - 2TET H29 79 4.052 3.364 -0.554 - 2TET H30 80 4.258 3.496 -0.523 - 2TET H31 81 4.019 3.846 -0.453 - 2TET H32 82 4.357 3.711 -0.438 - 2TET H33 83 4.162 3.806 -0.254 - 2TET H34 84 4.296 3.827 -0.658 - 2TET H35 85 4.387 3.926 -0.547 - 2TET H36 86 4.205 3.945 -0.554 - 2TET H37 87 3.828 3.582 -0.221 - 2TET H38 88 3.831 3.376 -0.108 - 3TET C45 89 4.353 3.888 -0.239 - 3TET O5 90 4.464 3.898 -0.286 - 3TET C46 91 4.334 3.924 -0.099 - 3TET C47 92 4.441 3.945 -0.013 - 3TET C48 93 4.431 3.976 0.122 - 3TET C49 94 4.307 3.981 0.180 - 3TET C50 95 4.282 4.007 0.321 - 3TET C51 96 4.206 3.914 0.397 - 3TET C52 97 4.189 3.944 0.534 - 3TET C53 98 4.229 4.067 0.594 - 3TET O6 99 4.194 4.094 0.722 - 3TET C54 100 4.247 4.218 0.785 - 3TET C55 101 4.300 4.154 0.510 - 3TET C56 102 4.316 4.129 0.376 - 3TET C57 103 4.165 3.785 0.345 - 3TET C58 104 4.255 3.695 0.292 - 3TET C59 105 4.215 3.572 0.249 - 3TET C60 106 4.089 3.525 0.272 - 3TET C61 107 3.992 3.605 0.337 - 3TET C62 108 4.025 3.740 0.354 - 3TET C63 109 3.855 3.553 0.362 - 3TET N3 110 3.748 3.622 0.283 - 3TET C64 111 3.840 3.565 0.511 - 3TET C65 112 4.193 3.968 0.098 - 3TET C66 113 4.206 3.944 -0.043 - 3TET H39 114 4.539 3.929 -0.055 - 3TET H40 115 4.525 3.990 0.174 - 3TET H41 116 4.139 3.874 0.600 - 3TET H42 117 4.203 4.228 0.885 - 3TET H43 118 4.211 4.298 0.719 - 3TET H44 119 4.355 4.206 0.783 - 3TET H45 120 4.340 4.245 0.555 - 3TET H46 121 4.364 4.204 0.313 - 3TET H47 122 4.361 3.721 0.287 - 3TET H48 123 4.280 3.495 0.209 - 3TET H49 124 4.067 3.420 0.251 - 3TET H50 125 3.955 3.813 0.394 - 3TET H51 126 3.845 3.446 0.341 - 3TET H52 127 3.742 3.723 0.290 - 3TET H53 128 3.766 3.491 0.542 - 3TET H54 129 3.821 3.669 0.539 - 3TET H55 130 3.933 3.536 0.562 - 3TET H56 131 4.092 3.975 0.137 - 3TET H57 132 4.116 3.948 -0.103 - 4TET C67 133 3.681 3.561 0.173 - 4TET O7 134 3.708 3.443 0.145 - 4TET C68 135 3.584 3.640 0.097 - 4TET C69 136 3.544 3.771 0.127 - 4TET C70 137 3.453 3.841 0.051 - 4TET C71 138 3.391 3.782 -0.061 - 4TET C72 139 3.298 3.856 -0.150 - 4TET C73 140 3.315 3.993 -0.204 - 4TET C74 141 3.216 4.048 -0.291 - 4TET C75 142 3.103 3.977 -0.322 - 4TET O8 143 2.998 4.031 -0.392 - 4TET C76 144 3.019 4.160 -0.453 - 4TET C77 145 3.088 3.846 -0.276 - 4TET C78 146 3.182 3.787 -0.189 - 4TET C79 147 3.440 4.064 -0.179 - 4TET C80 148 3.432 4.197 -0.146 - 4TET C81 149 3.544 4.272 -0.114 - 4TET C82 150 3.670 4.207 -0.108 - 4TET C83 151 3.683 4.072 -0.151 - 4TET C84 152 3.568 4.004 -0.187 - 4TET C85 153 3.822 4.006 -0.158 - 4TET N4 154 3.866 4.012 -0.297 - 4TET C86 155 3.822 3.858 -0.121 - 4TET C87 156 3.416 3.649 -0.082 - 4TET C88 157 3.517 3.581 -0.013 - 4TET H58 158 3.581 3.821 0.216 - 4TET H59 159 3.422 3.941 0.078 - 4TET H60 160 3.220 4.149 -0.332 - 4TET H61 161 3.037 4.238 -0.379 - 4TET H62 162 2.926 4.193 -0.501 - 4TET H63 163 3.092 4.151 -0.534 - 4TET H64 164 3.002 3.786 -0.305 - 4TET H65 165 3.157 3.691 -0.147 - 4TET H66 166 3.337 4.250 -0.141 - 4TET H67 167 3.528 4.372 -0.077 - 4TET H68 168 3.756 4.269 -0.087 - 4TET H69 169 3.582 3.904 -0.225 - 4TET H70 170 3.886 4.059 -0.087 - 4TET H71 171 3.799 3.976 -0.365 - 4TET H72 172 3.917 3.812 -0.148 - 4TET H73 173 3.739 3.811 -0.176 - 4TET H74 174 3.805 3.834 -0.016 - 4TET H75 175 3.366 3.593 -0.160 - 4TET H76 176 3.533 3.474 -0.028 - 5CAP C89 177 4.188 2.809 1.044 - 5CAP O9 178 4.211 2.811 0.909 - 5CAP H77 179 4.116 2.729 1.065 - 5CAP H78 180 4.162 2.910 1.078 - 5CAP H79 181 4.280 2.785 1.097 - 6CAP C90 182 4.159 4.272 -0.524 - 6CAP C91 183 4.015 4.224 -0.540 - 6CAP C92 184 3.989 4.201 -0.692 - 6CAP C93 185 3.922 4.334 -0.493 - 6CAP O10 186 3.980 4.101 -0.475 - 6CAP C94 187 3.968 4.088 -0.342 - 6CAP O11 188 4.054 4.129 -0.265 - 6CAP H80 189 4.224 4.200 -0.576 - 6CAP H81 190 4.185 4.287 -0.419 - 6CAP H82 191 4.165 4.368 -0.575 - 6CAP H83 192 3.885 4.169 -0.703 - 6CAP H84 193 4.057 4.125 -0.732 - 6CAP H85 194 4.010 4.292 -0.750 - 6CAP H86 195 3.820 4.308 -0.522 - 6CAP H87 196 3.935 4.350 -0.385 - 6CAP H88 197 3.941 4.428 -0.546 - 4.34179 4.34179 4.34179 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 211800.0 - 197 - 1TET C1 1 4.443 3.047 0.667 - 1TET O1 2 4.380 3.128 0.734 - 1TET C2 3 4.367 2.962 0.574 - 1TET C3 4 4.428 2.855 0.505 - 1TET C4 5 4.355 2.779 0.417 - 1TET C5 6 4.219 2.794 0.394 - 1TET C6 7 4.153 2.701 0.298 - 1TET C7 8 4.060 2.742 0.197 - 1TET C8 9 4.001 2.654 0.115 - 1TET C9 10 4.011 2.518 0.138 - 1TET O2 11 3.945 2.437 0.047 - 1TET C10 12 3.953 2.295 0.069 - 1TET C11 13 4.096 2.478 0.237 - 1TET C12 14 4.165 2.565 0.314 - 1TET C13 15 4.022 2.875 0.167 - 1TET C14 16 4.125 2.970 0.149 - 1TET C15 17 4.097 3.113 0.137 - 1TET C16 18 3.963 3.150 0.125 - 1TET C17 19 3.858 3.056 0.128 - 1TET C18 20 3.884 2.923 0.155 - 1TET C19 21 3.718 3.098 0.107 - 1TET N1 22 3.715 3.193 -0.008 - 1TET C20 23 3.659 3.167 0.227 - 1TET C21 24 4.153 2.898 0.467 - 1TET C22 25 4.229 2.981 0.547 - 1TET H1 26 4.530 2.829 0.534 - 1TET H2 27 4.414 2.706 0.364 - 1TET H3 28 3.949 2.684 0.025 - 1TET H4 29 3.907 2.241 -0.014 - 1TET H5 30 3.906 2.268 0.164 - 1TET H6 31 4.058 2.261 0.072 - 1TET H7 32 4.111 2.371 0.248 - 1TET H8 33 4.220 2.525 0.398 - 1TET H9 34 4.227 2.933 0.154 - 1TET H10 35 4.184 3.178 0.133 - 1TET H11 36 3.937 3.252 0.104 - 1TET H12 37 3.808 2.846 0.165 - 1TET H13 38 3.660 3.009 0.082 - 1TET H14 39 3.731 3.292 0.008 - 1TET H15 40 3.723 3.249 0.261 - 1TET H16 41 3.650 3.094 0.308 - 1TET H17 42 3.557 3.204 0.205 - 1TET H18 43 4.047 2.923 0.467 - 1TET H19 44 4.177 3.062 0.598 - 2TET C23 45 3.707 3.157 -0.141 - 2TET O3 46 3.703 3.039 -0.170 - 2TET C24 47 3.689 3.255 -0.248 - 2TET C25 48 3.747 3.385 -0.243 - 2TET C26 49 3.723 3.476 -0.346 - 2TET C27 50 3.639 3.445 -0.451 - 2TET C28 51 3.621 3.538 -0.562 - 2TET C29 52 3.728 3.599 -0.641 - 2TET C30 53 3.694 3.695 -0.736 - 2TET C31 54 3.562 3.717 -0.767 - 2TET O4 55 3.521 3.801 -0.872 - 2TET C32 56 3.613 3.890 -0.935 - 2TET C33 57 3.457 3.666 -0.690 - 2TET C34 58 3.489 3.574 -0.584 - 2TET C35 59 3.876 3.560 -0.623 - 2TET C36 60 3.920 3.427 -0.607 - 2TET C37 61 4.055 3.394 -0.602 - 2TET C38 62 4.149 3.491 -0.609 - 2TET C39 63 4.111 3.625 -0.625 - 2TET C40 64 3.976 3.653 -0.640 - 2TET C41 65 4.217 3.735 -0.647 - 2TET N2 66 4.203 3.812 -0.522 - 2TET C42 67 4.186 3.829 -0.768 - 2TET C43 68 3.575 3.320 -0.454 - 2TET C44 69 3.601 3.220 -0.351 - 2TET H20 70 3.815 3.418 -0.164 - 2TET H21 71 3.762 3.576 -0.340 - 2TET H22 72 3.768 3.741 -0.800 - 2TET H23 73 3.689 3.830 -0.985 - 2TET H24 74 3.659 3.957 -0.862 - 2TET H25 75 3.555 3.947 -1.009 - 2TET H26 76 3.353 3.689 -0.711 - 2TET H27 77 3.411 3.529 -0.522 - 2TET H28 78 3.849 3.346 -0.596 - 2TET H29 79 4.071 3.287 -0.588 - 2TET H30 80 4.253 3.463 -0.610 - 2TET H31 81 3.952 3.753 -0.672 - 2TET H32 82 4.318 3.693 -0.651 - 2TET H33 83 4.109 3.822 -0.484 - 2TET H34 84 4.096 3.891 -0.758 - 2TET H35 85 4.174 3.767 -0.856 - 2TET H36 86 4.266 3.901 -0.784 - 2TET H37 87 3.505 3.300 -0.535 - 2TET H38 88 3.552 3.123 -0.353 - 3TET C45 89 4.310 3.861 -0.447 - 3TET O5 90 4.424 3.835 -0.479 - 3TET C46 91 4.286 3.924 -0.321 - 3TET C47 92 4.398 3.981 -0.253 - 3TET C48 93 4.388 4.021 -0.119 - 3TET C49 94 4.267 4.002 -0.052 - 3TET C50 95 4.259 4.049 0.088 - 3TET C51 96 4.220 3.971 0.199 - 3TET C52 97 4.217 4.029 0.325 - 3TET C53 98 4.265 4.155 0.348 - 3TET O6 99 4.256 4.214 0.475 - 3TET C54 100 4.298 4.346 0.499 - 3TET C55 101 4.322 4.232 0.242 - 3TET C56 102 4.310 4.181 0.114 - 3TET C57 103 4.196 3.822 0.192 - 3TET C58 104 4.288 3.735 0.134 - 3TET C59 105 4.270 3.597 0.130 - 3TET C60 106 4.150 3.539 0.177 - 3TET C61 107 4.050 3.623 0.231 - 3TET C62 108 4.082 3.762 0.240 - 3TET C63 109 3.918 3.573 0.270 - 3TET N3 110 3.814 3.647 0.196 - 3TET C64 111 3.913 3.591 0.425 - 3TET C65 112 4.149 3.960 -0.117 - 3TET C66 113 4.164 3.928 -0.254 - 3TET H39 114 4.496 3.984 -0.301 - 3TET H40 115 4.479 4.055 -0.071 - 3TET H41 116 4.185 3.974 0.413 - 3TET H42 117 4.405 4.360 0.489 - 3TET H43 118 4.279 4.377 0.603 - 3TET H44 119 4.246 4.417 0.432 - 3TET H45 120 4.361 4.333 0.257 - 3TET H46 121 4.334 4.240 0.026 - 3TET H47 122 4.381 3.771 0.090 - 3TET H48 123 4.352 3.536 0.094 - 3TET H49 124 4.126 3.434 0.177 - 3TET H50 125 4.005 3.825 0.284 - 3TET H51 126 3.919 3.466 0.247 - 3TET H52 127 3.803 3.747 0.212 - 3TET H53 128 4.011 3.571 0.469 - 3TET H54 129 3.831 3.532 0.469 - 3TET H55 130 3.885 3.694 0.452 - 3TET H56 131 4.055 3.946 -0.067 - 3TET H57 132 4.077 3.886 -0.304 - 4TET C67 133 3.756 3.607 0.075 - 4TET O7 134 3.744 3.484 0.054 - 4TET C68 135 3.700 3.706 -0.021 - 4TET C69 136 3.602 3.666 -0.116 - 4TET C70 137 3.551 3.754 -0.216 - 4TET C71 138 3.595 3.884 -0.220 - 4TET C72 139 3.544 3.980 -0.327 - 4TET C73 140 3.508 4.113 -0.297 - 4TET C74 141 3.473 4.198 -0.407 - 4TET C75 142 3.472 4.156 -0.541 - 4TET O8 143 3.430 4.249 -0.628 - 4TET C76 144 3.391 4.198 -0.762 - 4TET C77 145 3.493 4.019 -0.564 - 4TET C78 146 3.535 3.934 -0.460 - 4TET C79 147 3.513 4.176 -0.166 - 4TET C80 148 3.572 4.301 -0.148 - 4TET C81 149 3.579 4.356 -0.019 - 4TET C82 150 3.526 4.288 0.092 - 4TET C83 151 3.462 4.162 0.077 - 4TET C84 152 3.452 4.110 -0.060 - 4TET C85 153 3.417 4.087 0.204 - 4TET N4 154 3.504 3.976 0.226 - 4TET C86 155 3.276 4.030 0.185 - 4TET C87 156 3.704 3.923 -0.130 - 4TET C88 157 3.745 3.837 -0.031 - 4TET H58 158 3.565 3.564 -0.111 - 4TET H59 159 3.472 3.718 -0.282 - 4TET H60 160 3.449 4.301 -0.385 - 4TET H61 161 3.478 4.173 -0.823 - 4TET H62 162 3.339 4.277 -0.816 - 4TET H63 163 3.323 4.113 -0.762 - 4TET H64 164 3.490 3.985 -0.667 - 4TET H65 165 3.562 3.835 -0.491 - 4TET H66 166 3.605 4.362 -0.231 - 4TET H67 167 3.622 4.452 0.004 - 4TET H68 168 3.531 4.346 0.183 - 4TET H69 169 3.406 4.013 -0.071 - 4TET H70 170 3.413 4.151 0.293 - 4TET H71 171 3.504 3.903 0.154 - 4TET H72 172 3.233 4.009 0.284 - 4TET H73 173 3.275 3.938 0.127 - 4TET H74 174 3.219 4.107 0.134 - 4TET H75 175 3.746 4.022 -0.145 - 4TET H76 176 3.813 3.877 0.043 - 5CAP C89 177 4.648 3.101 0.770 - 5CAP O9 178 4.579 3.031 0.666 - 5CAP H77 179 4.643 3.211 0.766 - 5CAP H78 180 4.754 3.081 0.756 - 5CAP H79 181 4.622 3.058 0.867 - 6CAP C90 182 3.712 4.208 0.565 - 6CAP C91 183 3.740 4.075 0.491 - 6CAP C92 184 3.727 3.957 0.593 - 6CAP C93 185 3.882 4.084 0.429 - 6CAP O10 186 3.629 4.086 0.399 - 6CAP C94 187 3.604 3.975 0.318 - 6CAP O11 188 3.669 3.869 0.317 - 6CAP H80 189 3.725 4.292 0.495 - 6CAP H81 190 3.775 4.225 0.652 - 6CAP H82 191 3.604 4.208 0.587 - 6CAP H83 192 3.765 3.867 0.545 - 6CAP H84 193 3.623 3.946 0.627 - 6CAP H85 194 3.794 3.972 0.678 - 6CAP H86 195 3.914 3.996 0.372 - 6CAP H87 196 3.892 4.173 0.366 - 6CAP H88 197 3.954 4.102 0.510 - 4.31413 4.31413 4.31413 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212400.0 - 197 - 1TET C1 1 4.418 2.878 0.642 - 1TET O1 2 4.350 2.939 0.722 - 1TET C2 3 4.356 2.813 0.524 - 1TET C3 4 4.211 2.805 0.513 - 1TET C4 5 4.155 2.766 0.393 - 1TET C5 6 4.233 2.728 0.281 - 1TET C6 7 4.169 2.702 0.146 - 1TET C7 8 4.069 2.784 0.092 - 1TET C8 9 4.002 2.734 -0.029 - 1TET C9 10 4.042 2.615 -0.093 - 1TET O2 11 3.975 2.567 -0.202 - 1TET C10 12 3.970 2.425 -0.223 - 1TET C11 13 4.151 2.543 -0.033 - 1TET C12 14 4.204 2.582 0.085 - 1TET C13 15 4.034 2.921 0.139 - 1TET C14 16 4.133 3.009 0.185 - 1TET C15 17 4.089 3.139 0.219 - 1TET C16 18 3.952 3.182 0.211 - 1TET C17 19 3.851 3.089 0.176 - 1TET C18 20 3.901 2.961 0.138 - 1TET C19 21 3.701 3.124 0.183 - 1TET N1 22 3.677 3.233 0.084 - 1TET C20 23 3.656 3.176 0.324 - 1TET C21 24 4.368 2.734 0.292 - 1TET C22 25 4.432 2.771 0.410 - 1TET H1 26 4.146 2.830 0.596 - 1TET H2 27 4.048 2.769 0.386 - 1TET H3 28 3.924 2.790 -0.080 - 1TET H4 29 4.061 2.377 -0.260 - 1TET H5 30 3.891 2.399 -0.296 - 1TET H6 31 3.941 2.375 -0.130 - 1TET H7 32 4.188 2.452 -0.078 - 1TET H8 33 4.276 2.514 0.131 - 1TET H9 34 4.236 2.979 0.193 - 1TET H10 35 4.161 3.208 0.261 - 1TET H11 36 3.916 3.283 0.230 - 1TET H12 37 3.820 2.900 0.101 - 1TET H13 38 3.639 3.039 0.151 - 1TET H14 39 3.695 3.329 0.114 - 1TET H15 40 3.669 3.099 0.400 - 1TET H16 41 3.549 3.195 0.312 - 1TET H17 42 3.706 3.270 0.350 - 1TET H18 43 4.426 2.706 0.204 - 1TET H19 44 4.539 2.780 0.400 - 2TET C23 45 3.639 3.203 -0.045 - 2TET O3 46 3.604 3.090 -0.084 - 2TET C24 47 3.658 3.314 -0.144 - 2TET C25 48 3.569 3.342 -0.244 - 2TET C26 49 3.590 3.451 -0.328 - 2TET C27 50 3.703 3.531 -0.316 - 2TET C28 51 3.708 3.654 -0.400 - 2TET C29 52 3.824 3.702 -0.468 - 2TET C30 53 3.821 3.819 -0.549 - 2TET C31 54 3.704 3.895 -0.566 - 2TET O4 55 3.707 4.011 -0.633 - 2TET C32 56 3.676 4.127 -0.553 - 2TET C33 57 3.586 3.837 -0.513 - 2TET C34 58 3.591 3.728 -0.426 - 2TET C35 59 3.952 3.621 -0.458 - 2TET C36 60 3.970 3.483 -0.480 - 2TET C37 61 4.097 3.422 -0.470 - 2TET C38 62 4.209 3.501 -0.437 - 2TET C39 63 4.200 3.636 -0.413 - 2TET C40 64 4.067 3.693 -0.428 - 2TET C41 65 4.325 3.717 -0.386 - 2TET N2 66 4.304 3.794 -0.265 - 2TET C42 67 4.353 3.814 -0.507 - 2TET C43 68 3.784 3.517 -0.204 - 2TET C44 69 3.767 3.401 -0.126 - 2TET H20 70 3.484 3.274 -0.253 - 2TET H21 71 3.514 3.471 -0.403 - 2TET H22 72 3.910 3.848 -0.603 - 2TET H23 73 3.592 4.111 -0.484 - 2TET H24 74 3.637 4.202 -0.622 - 2TET H25 75 3.754 4.173 -0.493 - 2TET H26 76 3.493 3.892 -0.524 - 2TET H27 77 3.496 3.694 -0.386 - 2TET H28 78 3.887 3.418 -0.506 - 2TET H29 79 4.104 3.315 -0.485 - 2TET H30 80 4.305 3.451 -0.425 - 2TET H31 81 4.066 3.800 -0.417 - 2TET H32 82 4.407 3.646 -0.371 - 2TET H33 83 4.239 3.871 -0.272 - 2TET H34 84 4.353 3.766 -0.605 - 2TET H35 85 4.448 3.864 -0.488 - 2TET H36 86 4.278 3.893 -0.512 - 2TET H37 87 3.868 3.586 -0.198 - 2TET H38 88 3.840 3.377 -0.050 - 3TET C45 89 4.365 3.773 -0.143 - 3TET O5 90 4.461 3.693 -0.136 - 3TET C46 91 4.328 3.843 -0.023 - 3TET C47 92 4.409 3.853 0.092 - 3TET C48 93 4.368 3.922 0.205 - 3TET C49 94 4.243 3.990 0.208 - 3TET C50 95 4.190 4.049 0.338 - 3TET C51 96 4.096 3.980 0.424 - 3TET C52 97 4.038 4.052 0.529 - 3TET C53 98 4.068 4.183 0.559 - 3TET O6 99 4.020 4.253 0.666 - 3TET C54 100 3.969 4.177 0.778 - 3TET C55 101 4.160 4.245 0.472 - 3TET C56 102 4.219 4.181 0.361 - 3TET C57 103 4.048 3.840 0.414 - 3TET C58 104 4.151 3.740 0.399 - 3TET C59 105 4.117 3.602 0.410 - 3TET C60 106 3.978 3.564 0.414 - 3TET C61 107 3.877 3.668 0.426 - 3TET C62 108 3.911 3.803 0.425 - 3TET C63 109 3.731 3.628 0.441 - 3TET N3 110 3.666 3.691 0.325 - 3TET C64 111 3.669 3.673 0.576 - 3TET C65 112 4.154 3.976 0.100 - 3TET C66 113 4.197 3.903 -0.011 - 3TET H39 114 4.505 3.805 0.097 - 3TET H40 115 4.427 3.923 0.296 - 3TET H41 116 3.960 4.002 0.585 - 3TET H42 117 3.937 4.242 0.860 - 3TET H43 118 4.047 4.112 0.815 - 3TET H44 119 3.882 4.118 0.747 - 3TET H45 120 4.176 4.351 0.492 - 3TET H46 121 4.288 4.228 0.292 - 3TET H47 122 4.258 3.760 0.395 - 3TET H48 123 4.200 3.535 0.391 - 3TET H49 124 3.952 3.459 0.421 - 3TET H50 125 3.835 3.879 0.434 - 3TET H51 126 3.722 3.519 0.435 - 3TET H52 127 3.648 3.791 0.330 - 3TET H53 128 3.731 3.627 0.655 - 3TET H54 129 3.566 3.639 0.594 - 3TET H55 130 3.671 3.781 0.590 - 3TET H56 131 4.059 4.028 0.092 - 3TET H57 132 4.142 3.896 -0.104 - 4TET C67 133 3.621 3.621 0.215 - 4TET O7 134 3.654 3.504 0.207 - 4TET C68 135 3.539 3.683 0.116 - 4TET C69 136 3.489 3.811 0.124 - 4TET C70 137 3.410 3.873 0.027 - 4TET C71 138 3.368 3.808 -0.087 - 4TET C72 139 3.301 3.867 -0.205 - 4TET C73 140 3.333 3.993 -0.264 - 4TET C74 141 3.258 4.035 -0.377 - 4TET C75 142 3.151 3.967 -0.427 - 4TET O8 143 3.078 4.021 -0.530 - 4TET C76 144 2.940 4.025 -0.515 - 4TET C77 145 3.118 3.846 -0.372 - 4TET C78 146 3.194 3.799 -0.268 - 4TET C79 147 3.449 4.069 -0.217 - 4TET C80 148 3.435 4.206 -0.199 - 4TET C81 149 3.555 4.275 -0.165 - 4TET C82 150 3.679 4.212 -0.149 - 4TET C83 151 3.688 4.077 -0.170 - 4TET C84 152 3.571 4.006 -0.205 - 4TET C85 153 3.820 4.004 -0.149 - 4TET N4 154 3.892 4.005 -0.277 - 4TET C86 155 3.812 3.863 -0.090 - 4TET C87 156 3.410 3.673 -0.100 - 4TET C88 157 3.494 3.606 -0.001 - 4TET H58 158 3.520 3.867 0.211 - 4TET H59 159 3.397 3.980 0.034 - 4TET H60 160 3.292 4.123 -0.431 - 4TET H61 161 2.895 4.096 -0.584 - 4TET H62 162 2.923 4.064 -0.414 - 4TET H63 163 2.898 3.924 -0.520 - 4TET H64 164 3.037 3.784 -0.409 - 4TET H65 165 3.165 3.707 -0.218 - 4TET H66 166 3.339 4.254 -0.212 - 4TET H67 167 3.544 4.382 -0.147 - 4TET H68 168 3.772 4.261 -0.120 - 4TET H69 169 3.572 3.900 -0.225 - 4TET H70 170 3.875 4.058 -0.072 - 4TET H71 171 3.846 3.959 -0.355 - 4TET H72 172 3.768 3.876 0.009 - 4TET H73 173 3.912 3.821 -0.078 - 4TET H74 174 3.759 3.792 -0.156 - 4TET H75 175 3.383 3.628 -0.195 - 4TET H76 176 3.518 3.502 -0.022 - 5CAP C89 177 4.622 2.909 0.765 - 5CAP O9 178 4.553 2.859 0.646 - 5CAP H77 179 4.576 2.995 0.815 - 5CAP H78 180 4.721 2.946 0.734 - 5CAP H79 181 4.630 2.835 0.844 - 6CAP C90 182 4.250 4.200 -0.455 - 6CAP C91 183 4.104 4.202 -0.500 - 6CAP C92 184 4.086 4.167 -0.648 - 6CAP C93 185 4.047 4.337 -0.472 - 6CAP O10 186 4.028 4.093 -0.443 - 6CAP C94 187 3.994 4.087 -0.312 - 6CAP O11 188 4.061 4.132 -0.219 - 6CAP H80 189 4.291 4.296 -0.487 - 6CAP H81 190 4.308 4.120 -0.502 - 6CAP H82 191 4.255 4.198 -0.346 - 6CAP H83 192 3.982 4.184 -0.675 - 6CAP H84 193 4.106 4.062 -0.666 - 6CAP H85 194 4.156 4.223 -0.712 - 6CAP H86 195 3.943 4.344 -0.506 - 6CAP H87 196 4.053 4.354 -0.363 - 6CAP H88 197 4.108 4.413 -0.522 - 4.31178 4.31178 4.31178 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 213000.0 - 197 - 1TET C1 1 4.182 2.948 0.792 - 1TET O1 2 4.117 3.049 0.806 - 1TET C2 3 4.162 2.873 0.671 - 1TET C3 4 4.257 2.787 0.620 - 1TET C4 5 4.243 2.713 0.498 - 1TET C5 6 4.129 2.735 0.426 - 1TET C6 7 4.106 2.661 0.297 - 1TET C7 8 4.067 2.724 0.177 - 1TET C8 9 4.044 2.646 0.062 - 1TET C9 10 4.059 2.510 0.063 - 1TET O2 11 4.041 2.430 -0.044 - 1TET C10 12 4.027 2.482 -0.179 - 1TET C11 13 4.110 2.443 0.173 - 1TET C12 14 4.124 2.516 0.289 - 1TET C13 15 4.040 2.871 0.162 - 1TET C14 16 4.142 2.966 0.166 - 1TET C15 17 4.114 3.102 0.157 - 1TET C16 18 3.985 3.150 0.141 - 1TET C17 19 3.880 3.059 0.124 - 1TET C18 20 3.912 2.920 0.139 - 1TET C19 21 3.740 3.104 0.087 - 1TET N1 22 3.742 3.193 -0.026 - 1TET C20 23 3.683 3.178 0.206 - 1TET C21 24 4.027 2.822 0.473 - 1TET C22 25 4.040 2.883 0.596 - 1TET H1 26 4.352 2.778 0.672 - 1TET H2 27 4.325 2.658 0.454 - 1TET H3 28 3.995 2.694 -0.021 - 1TET H4 29 4.042 2.402 -0.253 - 1TET H5 30 4.093 2.568 -0.191 - 1TET H6 31 3.922 2.513 -0.185 - 1TET H7 32 4.131 2.336 0.164 - 1TET H8 33 4.159 2.468 0.381 - 1TET H9 34 4.244 2.933 0.185 - 1TET H10 35 4.186 3.183 0.166 - 1TET H11 36 3.960 3.256 0.142 - 1TET H12 37 3.826 2.853 0.142 - 1TET H13 38 3.678 3.016 0.064 - 1TET H14 39 3.765 3.290 -0.007 - 1TET H15 40 3.713 3.125 0.298 - 1TET H16 41 3.574 3.186 0.201 - 1TET H17 42 3.722 3.281 0.208 - 1TET H18 43 3.935 2.841 0.417 - 1TET H19 44 3.959 2.948 0.631 - 2TET C23 45 3.707 3.158 -0.151 - 2TET O3 46 3.672 3.044 -0.174 - 2TET C24 47 3.706 3.253 -0.258 - 2TET C25 48 3.773 3.376 -0.251 - 2TET C26 49 3.761 3.469 -0.350 - 2TET C27 50 3.695 3.434 -0.469 - 2TET C28 51 3.680 3.527 -0.576 - 2TET C29 52 3.785 3.583 -0.659 - 2TET C30 53 3.747 3.657 -0.773 - 2TET C31 54 3.615 3.683 -0.805 - 2TET O4 55 3.599 3.761 -0.920 - 2TET C32 56 3.476 3.834 -0.927 - 2TET C33 57 3.518 3.628 -0.725 - 2TET C34 58 3.545 3.546 -0.614 - 2TET C35 59 3.929 3.573 -0.636 - 2TET C36 60 3.985 3.446 -0.602 - 2TET C37 61 4.125 3.439 -0.568 - 2TET C38 62 4.203 3.549 -0.575 - 2TET C39 63 4.150 3.675 -0.617 - 2TET C40 64 4.012 3.681 -0.648 - 2TET C41 65 4.245 3.789 -0.631 - 2TET N2 66 4.245 3.854 -0.504 - 2TET C42 67 4.198 3.888 -0.737 - 2TET C43 68 3.621 3.317 -0.477 - 2TET C44 69 3.627 3.229 -0.368 - 2TET H20 70 3.837 3.398 -0.166 - 2TET H21 71 3.815 3.561 -0.334 - 2TET H22 72 3.813 3.700 -0.848 - 2TET H23 73 3.460 3.906 -0.847 - 2TET H24 74 3.382 3.778 -0.928 - 2TET H25 75 3.476 3.879 -1.027 - 2TET H26 76 3.411 3.633 -0.746 - 2TET H27 77 3.459 3.498 -0.568 - 2TET H28 78 3.921 3.360 -0.604 - 2TET H29 79 4.163 3.341 -0.542 - 2TET H30 80 4.311 3.540 -0.561 - 2TET H31 81 3.964 3.776 -0.673 - 2TET H32 82 4.339 3.746 -0.667 - 2TET H33 83 4.164 3.837 -0.445 - 2TET H34 84 4.189 3.836 -0.833 - 2TET H35 85 4.273 3.967 -0.747 - 2TET H36 86 4.103 3.935 -0.710 - 2TET H37 87 3.568 3.280 -0.564 - 2TET H38 88 3.565 3.140 -0.365 - 3TET C45 89 4.350 3.919 -0.446 - 3TET O5 90 4.453 3.943 -0.517 - 3TET C46 91 4.345 3.956 -0.298 - 3TET C47 92 4.444 4.026 -0.235 - 3TET C48 93 4.443 4.062 -0.100 - 3TET C49 94 4.332 4.028 -0.022 - 3TET C50 95 4.322 4.073 0.123 - 3TET C51 96 4.298 3.993 0.232 - 3TET C52 97 4.295 4.047 0.359 - 3TET C53 98 4.307 4.183 0.382 - 3TET O6 99 4.283 4.235 0.508 - 3TET C54 100 4.234 4.368 0.511 - 3TET C55 101 4.342 4.266 0.270 - 3TET C56 102 4.345 4.212 0.146 - 3TET C57 103 4.270 3.848 0.223 - 3TET C58 104 4.376 3.758 0.207 - 3TET C59 105 4.355 3.621 0.203 - 3TET C60 106 4.226 3.571 0.222 - 3TET C61 107 4.117 3.660 0.238 - 3TET C62 108 4.141 3.798 0.240 - 3TET C63 109 3.978 3.601 0.245 - 3TET N3 110 3.900 3.671 0.145 - 3TET C64 111 3.925 3.623 0.389 - 3TET C65 112 4.228 3.958 -0.083 - 3TET C66 113 4.233 3.922 -0.217 - 3TET H39 114 4.528 4.055 -0.296 - 3TET H40 115 4.528 4.108 -0.053 - 3TET H41 116 4.263 3.982 0.441 - 3TET H42 117 4.308 4.445 0.488 - 3TET H43 118 4.192 4.391 0.609 - 3TET H44 119 4.157 4.378 0.434 - 3TET H45 120 4.361 4.373 0.274 - 3TET H46 121 4.366 4.281 0.066 - 3TET H47 122 4.480 3.791 0.208 - 3TET H48 123 4.439 3.553 0.198 - 3TET H49 124 4.210 3.464 0.228 - 3TET H50 125 4.067 3.878 0.239 - 3TET H51 126 3.977 3.494 0.228 - 3TET H52 127 3.874 3.767 0.167 - 3TET H53 128 3.829 3.578 0.413 - 3TET H54 129 3.916 3.729 0.412 - 3TET H55 130 3.996 3.572 0.455 - 3TET H56 131 4.146 3.925 -0.019 - 3TET H57 132 4.151 3.864 -0.258 - 4TET C67 133 3.806 3.607 0.060 - 4TET O7 134 3.802 3.484 0.062 - 4TET C68 135 3.723 3.684 -0.032 - 4TET C69 136 3.616 3.621 -0.094 - 4TET C70 137 3.535 3.693 -0.181 - 4TET C71 138 3.556 3.834 -0.206 - 4TET C72 139 3.465 3.910 -0.302 - 4TET C73 140 3.432 4.051 -0.282 - 4TET C74 141 3.361 4.118 -0.383 - 4TET C75 142 3.314 4.054 -0.498 - 4TET O8 143 3.236 4.135 -0.582 - 4TET C76 144 3.157 4.073 -0.687 - 4TET C77 145 3.341 3.918 -0.513 - 4TET C78 146 3.410 3.846 -0.415 - 4TET C79 147 3.464 4.126 -0.162 - 4TET C80 148 3.514 4.259 -0.175 - 4TET C81 149 3.547 4.338 -0.055 - 4TET C82 150 3.543 4.278 0.065 - 4TET C83 151 3.481 4.146 0.078 - 4TET C84 152 3.441 4.072 -0.037 - 4TET C85 153 3.471 4.094 0.225 - 4TET N4 154 3.573 3.991 0.230 - 4TET C86 155 3.336 4.032 0.246 - 4TET C87 156 3.671 3.892 -0.146 - 4TET C88 157 3.744 3.824 -0.059 - 4TET H58 158 3.589 3.518 -0.074 - 4TET H59 159 3.453 3.644 -0.233 - 4TET H60 160 3.320 4.218 -0.378 - 4TET H61 161 3.133 4.150 -0.760 - 4TET H62 162 3.070 4.030 -0.637 - 4TET H63 163 3.209 3.992 -0.738 - 4TET H64 164 3.306 3.855 -0.594 - 4TET H65 165 3.430 3.740 -0.426 - 4TET H66 166 3.535 4.306 -0.270 - 4TET H67 167 3.590 4.438 -0.067 - 4TET H68 168 3.580 4.320 0.158 - 4TET H69 169 3.407 3.971 -0.021 - 4TET H70 170 3.489 4.169 0.303 - 4TET H71 171 3.565 3.910 0.168 - 4TET H72 172 3.321 4.012 0.352 - 4TET H73 173 3.328 3.938 0.189 - 4TET H74 174 3.261 4.104 0.211 - 4TET H75 175 3.697 3.995 -0.167 - 4TET H76 176 3.824 3.882 -0.013 - 5CAP C89 177 4.298 2.986 0.993 - 5CAP O9 178 4.277 2.900 0.880 - 5CAP H77 179 4.383 2.960 1.057 - 5CAP H78 180 4.210 2.975 1.056 - 5CAP H79 181 4.318 3.089 0.964 - 6CAP C90 182 3.846 4.290 0.466 - 6CAP C91 183 3.864 4.163 0.387 - 6CAP C92 184 3.938 4.060 0.469 - 6CAP C93 185 3.951 4.195 0.259 - 6CAP O10 186 3.728 4.130 0.346 - 6CAP C94 187 3.705 4.018 0.273 - 6CAP O11 188 3.788 3.929 0.252 - 6CAP H80 189 3.943 4.336 0.480 - 6CAP H81 190 3.807 4.268 0.566 - 6CAP H82 191 3.780 4.363 0.418 - 6CAP H83 192 3.977 3.975 0.412 - 6CAP H84 193 3.880 4.032 0.557 - 6CAP H85 194 4.031 4.104 0.507 - 6CAP H86 195 3.969 4.112 0.190 - 6CAP H87 196 3.897 4.268 0.196 - 6CAP H88 197 4.050 4.237 0.278 - 4.31316 4.31316 4.31316 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 213400.0 - 197 - 1TET C1 1 4.379 2.840 0.701 - 1TET O1 2 4.319 2.886 0.796 - 1TET C2 3 4.293 2.781 0.592 - 1TET C3 4 4.343 2.701 0.493 - 1TET C4 5 4.266 2.658 0.378 - 1TET C5 6 4.129 2.701 0.363 - 1TET C6 7 4.045 2.659 0.248 - 1TET C7 8 3.976 2.753 0.165 - 1TET C8 9 3.903 2.701 0.053 - 1TET C9 10 3.891 2.561 0.040 - 1TET O2 11 3.805 2.523 -0.062 - 1TET C10 12 3.821 2.386 -0.112 - 1TET C11 13 3.956 2.473 0.124 - 1TET C12 14 4.028 2.523 0.227 - 1TET C13 15 3.983 2.895 0.178 - 1TET C14 16 4.100 2.973 0.195 - 1TET C15 17 4.099 3.110 0.196 - 1TET C16 18 3.984 3.177 0.178 - 1TET C17 19 3.860 3.109 0.159 - 1TET C18 20 3.865 2.971 0.160 - 1TET C19 21 3.727 3.187 0.140 - 1TET N1 22 3.731 3.252 0.010 - 1TET C20 23 3.684 3.288 0.242 - 1TET C21 24 4.082 2.787 0.463 - 1TET C22 25 4.159 2.831 0.580 - 1TET H1 26 4.444 2.661 0.501 - 1TET H2 27 4.309 2.588 0.307 - 1TET H3 28 3.843 2.762 -0.013 - 1TET H4 29 3.771 2.316 -0.043 - 1TET H5 30 3.926 2.357 -0.125 - 1TET H6 31 3.775 2.379 -0.210 - 1TET H7 32 3.943 2.366 0.111 - 1TET H8 33 4.081 2.446 0.283 - 1TET H9 34 4.196 2.923 0.208 - 1TET H10 35 4.194 3.159 0.214 - 1TET H11 36 3.987 3.284 0.181 - 1TET H12 37 3.772 2.914 0.152 - 1TET H13 38 3.646 3.114 0.136 - 1TET H14 39 3.794 3.331 -0.005 - 1TET H15 40 3.664 3.239 0.338 - 1TET H16 41 3.589 3.334 0.211 - 1TET H17 42 3.763 3.360 0.262 - 1TET H18 43 3.985 2.835 0.452 - 1TET H19 44 4.118 2.903 0.650 - 2TET C23 45 3.699 3.195 -0.114 - 2TET O3 46 3.651 3.085 -0.110 - 2TET C24 47 3.699 3.270 -0.241 - 2TET C25 48 3.750 3.405 -0.243 - 2TET C26 49 3.743 3.482 -0.362 - 2TET C27 50 3.681 3.433 -0.473 - 2TET C28 51 3.676 3.507 -0.602 - 2TET C29 52 3.782 3.570 -0.669 - 2TET C30 53 3.765 3.638 -0.796 - 2TET C31 54 3.643 3.637 -0.865 - 2TET O4 55 3.634 3.703 -0.981 - 2TET C32 56 3.514 3.677 -1.054 - 2TET C33 57 3.530 3.577 -0.796 - 2TET C34 58 3.549 3.515 -0.668 - 2TET C35 59 3.919 3.552 -0.620 - 2TET C36 60 3.973 3.425 -0.571 - 2TET C37 61 4.103 3.409 -0.527 - 2TET C38 62 4.189 3.516 -0.534 - 2TET C39 63 4.148 3.639 -0.584 - 2TET C40 64 4.013 3.657 -0.621 - 2TET C41 65 4.250 3.758 -0.577 - 2TET N2 66 4.240 3.820 -0.448 - 2TET C42 67 4.228 3.863 -0.687 - 2TET C43 68 3.632 3.299 -0.471 - 2TET C44 69 3.640 3.219 -0.354 - 2TET H20 70 3.788 3.449 -0.152 - 2TET H21 71 3.778 3.585 -0.356 - 2TET H22 72 3.848 3.691 -0.842 - 2TET H23 73 3.426 3.728 -1.014 - 2TET H24 74 3.490 3.571 -1.067 - 2TET H25 75 3.519 3.719 -1.155 - 2TET H26 76 3.429 3.586 -0.836 - 2TET H27 77 3.464 3.465 -0.621 - 2TET H28 78 3.907 3.339 -0.559 - 2TET H29 79 4.145 3.317 -0.488 - 2TET H30 80 4.291 3.501 -0.497 - 2TET H31 81 3.985 3.752 -0.665 - 2TET H32 82 4.350 3.716 -0.593 - 2TET H33 83 4.147 3.844 -0.413 - 2TET H34 84 4.211 3.825 -0.788 - 2TET H35 85 4.314 3.929 -0.701 - 2TET H36 86 4.136 3.919 -0.666 - 2TET H37 87 3.592 3.258 -0.563 - 2TET H38 88 3.604 3.116 -0.355 - 3TET C45 89 4.353 3.879 -0.384 - 3TET O5 90 4.467 3.853 -0.430 - 3TET C46 91 4.334 3.956 -0.261 - 3TET C47 92 4.443 4.026 -0.203 - 3TET C48 93 4.433 4.075 -0.071 - 3TET C49 94 4.319 4.060 0.007 - 3TET C50 95 4.305 4.117 0.142 - 3TET C51 96 4.274 4.037 0.256 - 3TET C52 97 4.252 4.097 0.378 - 3TET C53 98 4.267 4.232 0.400 - 3TET O6 99 4.245 4.267 0.530 - 3TET C54 100 4.319 4.378 0.585 - 3TET C55 101 4.306 4.315 0.291 - 3TET C56 102 4.317 4.256 0.164 - 3TET C57 103 4.263 3.894 0.247 - 3TET C58 104 4.360 3.804 0.195 - 3TET C59 105 4.342 3.664 0.185 - 3TET C60 106 4.218 3.619 0.224 - 3TET C61 107 4.119 3.699 0.269 - 3TET C62 108 4.140 3.837 0.277 - 3TET C63 109 3.986 3.643 0.310 - 3TET N3 110 3.882 3.693 0.218 - 3TET C64 111 3.948 3.675 0.453 - 3TET C65 112 4.207 4.001 -0.053 - 3TET C66 113 4.217 3.948 -0.185 - 3TET H39 114 4.539 4.036 -0.252 - 3TET H40 115 4.520 4.126 -0.030 - 3TET H41 116 4.221 4.035 0.462 - 3TET H42 117 4.427 4.356 0.582 - 3TET H43 118 4.292 4.404 0.688 - 3TET H44 119 4.307 4.469 0.524 - 3TET H45 120 4.322 4.421 0.304 - 3TET H46 121 4.345 4.320 0.078 - 3TET H47 122 4.456 3.838 0.158 - 3TET H48 123 4.418 3.595 0.148 - 3TET H49 124 4.208 3.511 0.220 - 3TET H50 125 4.058 3.894 0.322 - 3TET H51 126 3.992 3.534 0.304 - 3TET H52 127 3.846 3.786 0.238 - 3TET H53 128 4.027 3.640 0.520 - 3TET H54 129 3.857 3.624 0.484 - 3TET H55 130 3.937 3.783 0.464 - 3TET H56 131 4.115 3.988 0.002 - 3TET H57 132 4.125 3.905 -0.224 - 4TET C67 133 3.831 3.627 0.102 - 4TET O7 134 3.863 3.509 0.084 - 4TET C68 135 3.740 3.698 0.012 - 4TET C69 136 3.626 3.633 -0.039 - 4TET C70 137 3.547 3.686 -0.142 - 4TET C71 138 3.569 3.820 -0.184 - 4TET C72 139 3.489 3.887 -0.293 - 4TET C73 140 3.431 4.017 -0.285 - 4TET C74 141 3.352 4.064 -0.391 - 4TET C75 142 3.329 3.988 -0.507 - 4TET O8 143 3.246 4.018 -0.618 - 4TET C76 144 3.168 4.132 -0.606 - 4TET C77 145 3.386 3.860 -0.513 - 4TET C78 146 3.462 3.813 -0.408 - 4TET C79 147 3.454 4.102 -0.170 - 4TET C80 148 3.512 4.230 -0.188 - 4TET C81 149 3.545 4.309 -0.079 - 4TET C82 150 3.516 4.263 0.053 - 4TET C83 151 3.451 4.139 0.076 - 4TET C84 152 3.431 4.053 -0.037 - 4TET C85 153 3.441 4.100 0.219 - 4TET N4 154 3.551 4.011 0.251 - 4TET C86 155 3.314 4.023 0.244 - 4TET C87 156 3.688 3.888 -0.124 - 4TET C88 157 3.767 3.835 -0.027 - 4TET H58 158 3.612 3.528 -0.011 - 4TET H59 159 3.476 3.622 -0.193 - 4TET H60 160 3.310 4.164 -0.394 - 4TET H61 161 3.234 4.219 -0.600 - 4TET H62 162 3.103 4.126 -0.518 - 4TET H63 163 3.097 4.143 -0.688 - 4TET H64 164 3.375 3.807 -0.607 - 4TET H65 165 3.495 3.710 -0.416 - 4TET H66 166 3.544 4.256 -0.288 - 4TET H67 167 3.611 4.393 -0.098 - 4TET H68 168 3.548 4.323 0.138 - 4TET H69 169 3.391 3.953 -0.029 - 4TET H70 170 3.435 4.199 0.267 - 4TET H71 171 3.541 3.912 0.229 - 4TET H72 172 3.304 4.026 0.353 - 4TET H73 173 3.324 3.916 0.219 - 4TET H74 174 3.219 4.054 0.200 - 4TET H75 175 3.705 3.988 -0.163 - 4TET H76 176 3.849 3.894 0.011 - 5CAP C89 177 4.590 2.853 0.806 - 5CAP O9 178 4.512 2.838 0.685 - 5CAP H77 179 4.557 2.935 0.870 - 5CAP H78 180 4.694 2.874 0.779 - 5CAP H79 181 4.593 2.764 0.868 - 6CAP C90 182 3.810 4.390 0.308 - 6CAP C91 183 3.826 4.235 0.321 - 6CAP C92 184 3.888 4.198 0.459 - 6CAP C93 185 3.924 4.185 0.207 - 6CAP O10 186 3.692 4.181 0.316 - 6CAP C94 187 3.673 4.051 0.282 - 6CAP O11 188 3.762 3.966 0.263 - 6CAP H80 189 3.790 4.415 0.204 - 6CAP H81 190 3.901 4.442 0.339 - 6CAP H82 191 3.727 4.421 0.372 - 6CAP H83 192 3.980 4.253 0.476 - 6CAP H84 193 3.910 4.092 0.461 - 6CAP H85 194 3.812 4.219 0.536 - 6CAP H86 195 3.969 4.088 0.229 - 6CAP H87 196 3.876 4.180 0.110 - 6CAP H88 197 3.997 4.265 0.198 - 4.30633 4.30633 4.30633 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 213800.0 - 197 - 1TET C1 1 4.379 3.019 0.739 - 1TET O1 2 4.330 3.129 0.744 - 1TET C2 3 4.322 2.940 0.627 - 1TET C3 4 4.184 2.939 0.598 - 1TET C4 5 4.137 2.867 0.482 - 1TET C5 6 4.223 2.790 0.403 - 1TET C6 7 4.177 2.718 0.272 - 1TET C7 8 4.095 2.770 0.169 - 1TET C8 9 4.062 2.689 0.067 - 1TET C9 10 4.105 2.555 0.053 - 1TET O2 11 4.072 2.465 -0.044 - 1TET C10 12 4.017 2.518 -0.169 - 1TET C11 13 4.184 2.511 0.154 - 1TET C12 14 4.219 2.583 0.262 - 1TET C13 15 4.044 2.906 0.164 - 1TET C14 16 4.130 3.015 0.184 - 1TET C15 17 4.089 3.149 0.175 - 1TET C16 18 3.955 3.167 0.144 - 1TET C17 19 3.862 3.061 0.120 - 1TET C18 20 3.905 2.932 0.134 - 1TET C19 21 3.717 3.093 0.097 - 1TET N1 22 3.704 3.193 -0.018 - 1TET C20 23 3.661 3.153 0.225 - 1TET C21 24 4.354 2.786 0.437 - 1TET C22 25 4.403 2.864 0.547 - 1TET H1 26 4.122 3.009 0.654 - 1TET H2 27 4.035 2.891 0.455 - 1TET H3 28 3.986 2.722 -0.003 - 1TET H4 29 4.070 2.611 -0.195 - 1TET H5 30 3.908 2.528 -0.169 - 1TET H6 31 4.049 2.447 -0.246 - 1TET H7 32 4.216 2.408 0.135 - 1TET H8 33 4.273 2.537 0.343 - 1TET H9 34 4.236 3.002 0.206 - 1TET H10 35 4.155 3.235 0.185 - 1TET H11 36 3.916 3.268 0.138 - 1TET H12 37 3.842 2.846 0.114 - 1TET H13 38 3.671 2.999 0.066 - 1TET H14 39 3.736 3.288 -0.000 - 1TET H15 40 3.693 3.090 0.309 - 1TET H16 41 3.552 3.165 0.218 - 1TET H17 42 3.700 3.255 0.226 - 1TET H18 43 4.427 2.727 0.383 - 1TET H19 44 4.510 2.860 0.565 - 2TET C23 45 3.659 3.157 -0.145 - 2TET O3 46 3.620 3.044 -0.159 - 2TET C24 47 3.656 3.256 -0.255 - 2TET C25 48 3.579 3.224 -0.367 - 2TET C26 49 3.574 3.309 -0.477 - 2TET C27 50 3.645 3.433 -0.478 - 2TET C28 51 3.637 3.523 -0.596 - 2TET C29 52 3.743 3.581 -0.658 - 2TET C30 53 3.725 3.666 -0.770 - 2TET C31 54 3.601 3.688 -0.825 - 2TET O4 55 3.604 3.781 -0.923 - 2TET C32 56 3.478 3.826 -0.976 - 2TET C33 57 3.493 3.626 -0.771 - 2TET C34 58 3.511 3.549 -0.658 - 2TET C35 59 3.883 3.560 -0.615 - 2TET C36 60 3.932 3.433 -0.596 - 2TET C37 61 4.068 3.412 -0.566 - 2TET C38 62 4.155 3.514 -0.553 - 2TET C39 63 4.116 3.641 -0.577 - 2TET C40 64 3.983 3.664 -0.604 - 2TET C41 65 4.219 3.752 -0.578 - 2TET N2 66 4.222 3.789 -0.440 - 2TET C42 67 4.194 3.877 -0.667 - 2TET C43 68 3.715 3.468 -0.361 - 2TET C44 69 3.733 3.373 -0.259 - 2TET H20 70 3.516 3.137 -0.366 - 2TET H21 71 3.513 3.277 -0.561 - 2TET H22 72 3.809 3.702 -0.828 - 2TET H23 73 3.409 3.860 -0.899 - 2TET H24 74 3.437 3.744 -1.035 - 2TET H25 75 3.486 3.906 -1.052 - 2TET H26 76 3.394 3.645 -0.813 - 2TET H27 77 3.424 3.508 -0.607 - 2TET H28 78 3.866 3.347 -0.604 - 2TET H29 79 4.091 3.306 -0.553 - 2TET H30 80 4.259 3.492 -0.530 - 2TET H31 81 3.950 3.765 -0.625 - 2TET H32 82 4.311 3.707 -0.615 - 2TET H33 83 4.134 3.770 -0.392 - 2TET H34 84 4.183 3.851 -0.772 - 2TET H35 85 4.279 3.945 -0.663 - 2TET H36 86 4.106 3.932 -0.635 - 2TET H37 87 3.765 3.564 -0.376 - 2TET H38 88 3.802 3.407 -0.183 - 3TET C45 89 4.333 3.842 -0.370 - 3TET O5 90 4.439 3.851 -0.435 - 3TET C46 91 4.337 3.892 -0.232 - 3TET C47 92 4.217 3.889 -0.159 - 3TET C48 93 4.208 3.922 -0.024 - 3TET C49 94 4.322 3.979 0.040 - 3TET C50 95 4.310 4.019 0.180 - 3TET C51 96 4.254 3.942 0.288 - 3TET C52 97 4.258 3.997 0.419 - 3TET C53 98 4.308 4.122 0.452 - 3TET O6 99 4.307 4.192 0.568 - 3TET C54 100 4.257 4.127 0.685 - 3TET C55 101 4.358 4.195 0.342 - 3TET C56 102 4.353 4.145 0.214 - 3TET C57 103 4.205 3.802 0.270 - 3TET C58 104 4.289 3.700 0.221 - 3TET C59 105 4.239 3.567 0.209 - 3TET C60 106 4.109 3.534 0.234 - 3TET C61 107 4.024 3.636 0.280 - 3TET C62 108 4.073 3.766 0.301 - 3TET C63 109 3.876 3.600 0.292 - 3TET N3 110 3.810 3.663 0.185 - 3TET C64 111 3.821 3.650 0.426 - 3TET C65 112 4.436 3.999 -0.036 - 3TET C66 113 4.444 3.952 -0.165 - 3TET H39 114 4.123 3.862 -0.209 - 3TET H40 115 4.111 3.929 0.024 - 3TET H41 116 4.211 3.944 0.503 - 3TET H42 117 4.148 4.118 0.675 - 3TET H43 118 4.293 4.186 0.769 - 3TET H44 119 4.300 4.029 0.701 - 3TET H45 120 4.384 4.299 0.362 - 3TET H46 121 4.391 4.209 0.136 - 3TET H47 122 4.394 3.722 0.210 - 3TET H48 123 4.309 3.487 0.185 - 3TET H49 124 4.077 3.430 0.224 - 3TET H50 125 4.000 3.842 0.326 - 3TET H51 126 3.863 3.492 0.299 - 3TET H52 127 3.798 3.765 0.186 - 3TET H53 128 3.784 3.753 0.429 - 3TET H54 129 3.893 3.640 0.508 - 3TET H55 130 3.731 3.596 0.458 - 3TET H56 131 4.527 4.039 0.011 - 3TET H57 132 4.535 3.968 -0.220 - 4TET C67 133 3.765 3.602 0.072 - 4TET O7 134 3.785 3.480 0.049 - 4TET C68 135 3.705 3.684 -0.036 - 4TET C69 136 3.603 3.629 -0.105 - 4TET C70 137 3.527 3.701 -0.200 - 4TET C71 138 3.563 3.832 -0.222 - 4TET C72 139 3.498 3.917 -0.330 - 4TET C73 140 3.469 4.055 -0.320 - 4TET C74 141 3.388 4.123 -0.416 - 4TET C75 142 3.341 4.057 -0.526 - 4TET O8 143 3.265 4.139 -0.605 - 4TET C76 144 3.171 4.077 -0.693 - 4TET C77 145 3.372 3.920 -0.549 - 4TET C78 146 3.452 3.850 -0.449 - 4TET C79 147 3.504 4.136 -0.203 - 4TET C80 148 3.585 4.246 -0.220 - 4TET C81 149 3.604 4.335 -0.115 - 4TET C82 150 3.560 4.309 0.011 - 4TET C83 151 3.491 4.194 0.038 - 4TET C84 152 3.458 4.110 -0.073 - 4TET C85 153 3.459 4.160 0.183 - 4TET N4 154 3.533 4.039 0.221 - 4TET C86 155 3.307 4.120 0.211 - 4TET C87 156 3.668 3.886 -0.147 - 4TET C88 157 3.737 3.819 -0.051 - 4TET H58 158 3.580 3.526 -0.078 - 4TET H59 159 3.450 3.646 -0.255 - 4TET H60 160 3.352 4.223 -0.395 - 4TET H61 161 3.219 4.060 -0.790 - 4TET H62 162 3.086 4.144 -0.712 - 4TET H63 163 3.133 3.982 -0.654 - 4TET H64 164 3.343 3.878 -0.645 - 4TET H65 165 3.483 3.748 -0.467 - 4TET H66 166 3.621 4.271 -0.320 - 4TET H67 167 3.673 4.416 -0.135 - 4TET H68 168 3.584 4.374 0.094 - 4TET H69 169 3.390 4.027 -0.057 - 4TET H70 170 3.489 4.245 0.245 - 4TET H71 171 3.507 3.952 0.177 - 4TET H72 172 3.304 4.062 0.303 - 4TET H73 173 3.263 4.061 0.129 - 4TET H74 174 3.249 4.212 0.223 - 4TET H75 175 3.701 3.989 -0.155 - 4TET H76 176 3.813 3.871 0.008 - 5CAP C89 177 4.525 3.046 0.918 - 5CAP O9 178 4.484 2.968 0.814 - 5CAP H77 179 4.630 3.025 0.942 - 5CAP H78 180 4.461 3.029 1.004 - 5CAP H79 181 4.528 3.155 0.904 - 6CAP C90 182 3.877 4.351 0.304 - 6CAP C91 183 3.854 4.201 0.314 - 6CAP C92 184 3.889 4.141 0.453 - 6CAP C93 185 3.950 4.139 0.207 - 6CAP O10 186 3.718 4.172 0.282 - 6CAP C94 187 3.668 4.050 0.243 - 6CAP O11 188 3.730 3.946 0.239 - 6CAP H80 189 3.983 4.372 0.317 - 6CAP H81 190 3.813 4.406 0.373 - 6CAP H82 191 3.848 4.384 0.204 - 6CAP H83 192 3.837 4.195 0.532 - 6CAP H84 193 3.999 4.141 0.466 - 6CAP H85 194 3.865 4.035 0.467 - 6CAP H86 195 3.967 4.031 0.211 - 6CAP H87 196 3.913 4.161 0.107 - 6CAP H88 197 4.053 4.174 0.220 - 4.32692 4.32692 4.32692 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214200.0 - 197 - 1TET C1 1 4.367 2.976 0.725 - 1TET O1 2 4.290 3.064 0.768 - 1TET C2 3 4.311 2.900 0.617 - 1TET C3 4 4.394 2.804 0.546 - 1TET C4 5 4.330 2.725 0.448 - 1TET C5 6 4.199 2.748 0.405 - 1TET C6 7 4.149 2.664 0.299 - 1TET C7 8 4.086 2.719 0.182 - 1TET C8 9 4.048 2.629 0.081 - 1TET C9 10 4.068 2.493 0.093 - 1TET O2 11 4.000 2.416 -0.000 - 1TET C10 12 3.975 2.279 0.030 - 1TET C11 13 4.140 2.445 0.205 - 1TET C12 14 4.174 2.526 0.306 - 1TET C13 15 4.071 2.864 0.159 - 1TET C14 16 4.177 2.954 0.183 - 1TET C15 17 4.156 3.090 0.182 - 1TET C16 18 4.028 3.147 0.151 - 1TET C17 19 3.928 3.060 0.116 - 1TET C18 20 3.942 2.924 0.126 - 1TET C19 21 3.791 3.110 0.075 - 1TET N1 22 3.797 3.191 -0.050 - 1TET C20 23 3.724 3.196 0.175 - 1TET C21 24 4.120 2.837 0.477 - 1TET C22 25 4.173 2.910 0.581 - 1TET H1 26 4.496 2.776 0.569 - 1TET H2 27 4.395 2.650 0.401 - 1TET H3 28 4.006 2.674 -0.007 - 1TET H4 29 4.070 2.224 0.026 - 1TET H5 30 3.905 2.238 -0.044 - 1TET H6 31 3.942 2.257 0.131 - 1TET H7 32 4.162 2.338 0.214 - 1TET H8 33 4.227 2.473 0.385 - 1TET H9 34 4.277 2.921 0.212 - 1TET H10 35 4.236 3.158 0.214 - 1TET H11 36 4.010 3.252 0.169 - 1TET H12 37 3.859 2.861 0.100 - 1TET H13 38 3.720 3.028 0.058 - 1TET H14 39 3.821 3.288 -0.029 - 1TET H15 40 3.707 3.142 0.268 - 1TET H16 41 3.622 3.225 0.145 - 1TET H17 42 3.788 3.284 0.187 - 1TET H18 43 4.015 2.841 0.451 - 1TET H19 44 4.110 2.976 0.638 - 2TET C23 45 3.729 3.158 -0.167 - 2TET O3 46 3.683 3.046 -0.183 - 2TET C24 47 3.698 3.254 -0.276 - 2TET C25 48 3.771 3.370 -0.291 - 2TET C26 49 3.746 3.463 -0.389 - 2TET C27 50 3.639 3.441 -0.477 - 2TET C28 51 3.602 3.542 -0.585 - 2TET C29 52 3.711 3.601 -0.658 - 2TET C30 53 3.674 3.695 -0.755 - 2TET C31 54 3.542 3.734 -0.778 - 2TET O4 55 3.532 3.838 -0.866 - 2TET C32 56 3.436 3.807 -0.976 - 2TET C33 57 3.440 3.679 -0.697 - 2TET C34 58 3.468 3.582 -0.601 - 2TET C35 59 3.857 3.570 -0.643 - 2TET C36 60 3.896 3.439 -0.646 - 2TET C37 61 4.025 3.398 -0.638 - 2TET C38 62 4.127 3.491 -0.623 - 2TET C39 63 4.097 3.625 -0.625 - 2TET C40 64 3.960 3.667 -0.627 - 2TET C41 65 4.208 3.735 -0.614 - 2TET N2 66 4.203 3.772 -0.470 - 2TET C42 67 4.191 3.863 -0.702 - 2TET C43 68 3.570 3.321 -0.473 - 2TET C44 69 3.599 3.230 -0.373 - 2TET H20 70 3.852 3.395 -0.222 - 2TET H21 71 3.815 3.546 -0.392 - 2TET H22 72 3.756 3.740 -0.812 - 2TET H23 73 3.334 3.776 -0.949 - 2TET H24 74 3.469 3.726 -1.042 - 2TET H25 75 3.433 3.899 -1.037 - 2TET H26 76 3.339 3.716 -0.701 - 2TET H27 77 3.391 3.533 -0.543 - 2TET H28 78 3.821 3.361 -0.659 - 2TET H29 79 4.047 3.292 -0.641 - 2TET H30 80 4.230 3.464 -0.602 - 2TET H31 81 3.922 3.769 -0.626 - 2TET H32 82 4.307 3.695 -0.635 - 2TET H33 83 4.126 3.744 -0.409 - 2TET H34 84 4.192 3.835 -0.807 - 2TET H35 85 4.267 3.935 -0.670 - 2TET H36 86 4.092 3.906 -0.685 - 2TET H37 87 3.498 3.301 -0.551 - 2TET H38 88 3.541 3.139 -0.358 - 3TET C45 89 4.311 3.827 -0.405 - 3TET O5 90 4.416 3.840 -0.469 - 3TET C46 91 4.299 3.868 -0.268 - 3TET C47 92 4.420 3.896 -0.195 - 3TET C48 93 4.421 3.941 -0.061 - 3TET C49 94 4.299 3.961 0.000 - 3TET C50 95 4.295 4.028 0.127 - 3TET C51 96 4.238 3.964 0.237 - 3TET C52 97 4.214 4.036 0.355 - 3TET C53 98 4.249 4.178 0.358 - 3TET O6 99 4.219 4.242 0.474 - 3TET C54 100 4.212 4.386 0.470 - 3TET C55 101 4.308 4.236 0.247 - 3TET C56 102 4.337 4.158 0.133 - 3TET C57 103 4.212 3.814 0.240 - 3TET C58 104 4.314 3.722 0.229 - 3TET C59 105 4.285 3.582 0.239 - 3TET C60 106 4.152 3.539 0.249 - 3TET C61 107 4.051 3.630 0.274 - 3TET C62 108 4.083 3.769 0.273 - 3TET C63 109 3.907 3.587 0.287 - 3TET N3 110 3.831 3.657 0.186 - 3TET C64 111 3.851 3.606 0.433 - 3TET C65 112 4.181 3.924 -0.065 - 3TET C66 113 4.179 3.885 -0.199 - 3TET H39 114 4.518 3.888 -0.240 - 3TET H40 115 4.509 3.972 -0.005 - 3TET H41 116 4.175 3.992 0.445 - 3TET H42 117 4.160 4.411 0.564 - 3TET H43 118 4.156 4.421 0.382 - 3TET H44 119 4.313 4.427 0.479 - 3TET H45 120 4.344 4.339 0.244 - 3TET H46 121 4.379 4.205 0.046 - 3TET H47 122 4.412 3.760 0.205 - 3TET H48 123 4.370 3.515 0.230 - 3TET H49 124 4.128 3.434 0.258 - 3TET H50 125 4.005 3.843 0.290 - 3TET H51 126 3.903 3.482 0.260 - 3TET H52 127 3.801 3.753 0.204 - 3TET H53 128 3.874 3.709 0.464 - 3TET H54 129 3.897 3.538 0.505 - 3TET H55 130 3.741 3.598 0.437 - 3TET H56 131 4.084 3.938 -0.020 - 3TET H57 132 4.076 3.875 -0.232 - 4TET C67 133 3.810 3.619 0.057 - 4TET O7 134 3.823 3.502 0.031 - 4TET C68 135 3.751 3.713 -0.040 - 4TET C69 136 3.668 3.666 -0.138 - 4TET C70 137 3.610 3.763 -0.228 - 4TET C71 138 3.635 3.900 -0.222 - 4TET C72 139 3.575 3.993 -0.320 - 4TET C73 140 3.513 4.118 -0.295 - 4TET C74 141 3.453 4.186 -0.399 - 4TET C75 142 3.454 4.135 -0.531 - 4TET O8 143 3.401 4.200 -0.637 - 4TET C76 144 3.303 4.306 -0.613 - 4TET C77 145 3.521 4.016 -0.564 - 4TET C78 146 3.582 3.951 -0.452 - 4TET C79 147 3.501 4.183 -0.160 - 4TET C80 148 3.527 4.319 -0.148 - 4TET C81 149 3.527 4.383 -0.022 - 4TET C82 150 3.497 4.309 0.093 - 4TET C83 151 3.452 4.176 0.086 - 4TET C84 152 3.456 4.113 -0.045 - 4TET C85 153 3.407 4.103 0.209 - 4TET N4 154 3.498 3.989 0.217 - 4TET C86 155 3.263 4.046 0.188 - 4TET C87 156 3.721 3.942 -0.118 - 4TET C88 157 3.774 3.847 -0.030 - 4TET H58 158 3.644 3.561 -0.148 - 4TET H59 159 3.545 3.734 -0.310 - 4TET H60 160 3.404 4.281 -0.392 - 4TET H61 161 3.226 4.279 -0.541 - 4TET H62 162 3.263 4.346 -0.707 - 4TET H63 163 3.352 4.397 -0.574 - 4TET H64 164 3.519 3.987 -0.668 - 4TET H65 165 3.644 3.865 -0.479 - 4TET H66 166 3.550 4.379 -0.235 - 4TET H67 167 3.542 4.490 -0.011 - 4TET H68 168 3.500 4.353 0.192 - 4TET H69 169 3.432 4.009 -0.063 - 4TET H70 170 3.403 4.165 0.299 - 4TET H71 171 3.500 3.919 0.142 - 4TET H72 172 3.239 3.967 0.259 - 4TET H73 173 3.249 4.008 0.086 - 4TET H74 174 3.194 4.129 0.198 - 4TET H75 175 3.737 4.047 -0.104 - 4TET H76 176 3.846 3.881 0.045 - 5CAP C89 177 4.547 3.032 0.872 - 5CAP O9 178 4.496 2.948 0.767 - 5CAP H77 179 4.645 2.997 0.907 - 5CAP H78 180 4.475 3.026 0.954 - 5CAP H79 181 4.562 3.136 0.839 - 6CAP C90 182 3.793 4.279 0.429 - 6CAP C91 183 3.795 4.136 0.372 - 6CAP C92 184 3.866 4.048 0.476 - 6CAP C93 185 3.872 4.146 0.241 - 6CAP O10 186 3.657 4.103 0.349 - 6CAP C94 187 3.622 3.995 0.276 - 6CAP O11 188 3.687 3.891 0.269 - 6CAP H80 189 3.719 4.277 0.510 - 6CAP H81 190 3.764 4.352 0.352 - 6CAP H82 191 3.890 4.310 0.468 - 6CAP H83 192 3.907 3.958 0.431 - 6CAP H84 193 3.793 4.025 0.554 - 6CAP H85 194 3.953 4.094 0.524 - 6CAP H86 195 3.958 4.209 0.264 - 6CAP H87 196 3.907 4.051 0.203 - 6CAP H88 197 3.811 4.196 0.164 - 4.32888 4.32888 4.32888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214400.0 - 197 - 1TET C1 1 4.365 2.949 0.734 - 1TET O1 2 4.297 3.044 0.775 - 1TET C2 3 4.318 2.884 0.613 - 1TET C3 4 4.183 2.908 0.563 - 1TET C4 5 4.134 2.839 0.450 - 1TET C5 6 4.214 2.755 0.374 - 1TET C6 7 4.163 2.684 0.248 - 1TET C7 8 4.077 2.748 0.150 - 1TET C8 9 4.021 2.663 0.052 - 1TET C9 10 4.057 2.529 0.038 - 1TET O2 11 3.993 2.455 -0.060 - 1TET C10 12 4.013 2.314 -0.068 - 1TET C11 13 4.156 2.475 0.128 - 1TET C12 14 4.202 2.551 0.235 - 1TET C13 15 4.035 2.891 0.148 - 1TET C14 16 4.133 2.989 0.160 - 1TET C15 17 4.094 3.129 0.149 - 1TET C16 18 3.958 3.167 0.132 - 1TET C17 19 3.864 3.065 0.125 - 1TET C18 20 3.899 2.930 0.144 - 1TET C19 21 3.717 3.101 0.107 - 1TET N1 22 3.705 3.186 -0.003 - 1TET C20 23 3.663 3.167 0.233 - 1TET C21 24 4.347 2.738 0.415 - 1TET C22 25 4.401 2.806 0.526 - 1TET H1 26 4.113 2.973 0.615 - 1TET H2 27 4.028 2.855 0.428 - 1TET H3 28 3.943 2.701 -0.013 - 1TET H4 29 4.115 2.276 -0.088 - 1TET H5 30 3.939 2.273 -0.136 - 1TET H6 31 3.980 2.276 0.029 - 1TET H7 32 4.194 2.373 0.115 - 1TET H8 33 4.267 2.508 0.311 - 1TET H9 34 4.236 2.953 0.161 - 1TET H10 35 4.168 3.207 0.168 - 1TET H11 36 3.930 3.272 0.132 - 1TET H12 37 3.826 2.850 0.143 - 1TET H13 38 3.668 3.004 0.091 - 1TET H14 39 3.701 3.287 0.013 - 1TET H15 40 3.569 3.215 0.202 - 1TET H16 41 3.727 3.253 0.255 - 1TET H17 42 3.655 3.099 0.317 - 1TET H18 43 4.418 2.672 0.367 - 1TET H19 44 4.504 2.789 0.552 - 2TET C23 45 3.707 3.144 -0.139 - 2TET O3 46 3.723 3.024 -0.162 - 2TET C24 47 3.692 3.236 -0.247 - 2TET C25 48 3.637 3.197 -0.371 - 2TET C26 49 3.626 3.290 -0.473 - 2TET C27 50 3.661 3.421 -0.459 - 2TET C28 51 3.646 3.516 -0.569 - 2TET C29 52 3.750 3.584 -0.632 - 2TET C30 53 3.716 3.677 -0.731 - 2TET C31 54 3.580 3.702 -0.772 - 2TET O4 55 3.547 3.798 -0.872 - 2TET C32 56 3.644 3.880 -0.935 - 2TET C33 57 3.479 3.635 -0.708 - 2TET C34 58 3.514 3.534 -0.613 - 2TET C35 59 3.898 3.563 -0.604 - 2TET C36 60 3.947 3.433 -0.582 - 2TET C37 61 4.077 3.404 -0.556 - 2TET C38 62 4.169 3.505 -0.577 - 2TET C39 63 4.130 3.635 -0.603 - 2TET C40 64 3.994 3.662 -0.612 - 2TET C41 65 4.231 3.742 -0.613 - 2TET N2 66 4.215 3.813 -0.485 - 2TET C42 67 4.220 3.839 -0.735 - 2TET C43 68 3.714 3.459 -0.336 - 2TET C44 69 3.724 3.369 -0.226 - 2TET H20 70 3.613 3.092 -0.385 - 2TET H21 71 3.595 3.257 -0.573 - 2TET H22 72 3.801 3.726 -0.778 - 2TET H23 73 3.675 3.962 -0.871 - 2TET H24 74 3.600 3.927 -1.023 - 2TET H25 75 3.730 3.818 -0.965 - 2TET H26 76 3.373 3.648 -0.730 - 2TET H27 77 3.440 3.468 -0.570 - 2TET H28 78 3.875 3.351 -0.578 - 2TET H29 79 4.106 3.304 -0.526 - 2TET H30 80 4.275 3.483 -0.571 - 2TET H31 81 3.971 3.763 -0.645 - 2TET H32 82 4.331 3.701 -0.625 - 2TET H33 83 4.128 3.803 -0.434 - 2TET H34 84 4.227 3.775 -0.824 - 2TET H35 85 4.297 3.916 -0.740 - 2TET H36 86 4.127 3.895 -0.726 - 2TET H37 87 3.751 3.561 -0.333 - 2TET H38 88 3.776 3.407 -0.139 - 3TET C45 89 4.307 3.896 -0.426 - 3TET O5 90 4.404 3.926 -0.496 - 3TET C46 91 4.296 3.927 -0.284 - 3TET C47 92 4.182 3.900 -0.209 - 3TET C48 93 4.175 3.933 -0.071 - 3TET C49 94 4.279 4.003 -0.010 - 3TET C50 95 4.276 4.047 0.128 - 3TET C51 96 4.227 3.964 0.237 - 3TET C52 97 4.227 4.018 0.370 - 3TET C53 98 4.280 4.138 0.401 - 3TET O6 99 4.253 4.176 0.529 - 3TET C54 100 4.289 4.309 0.568 - 3TET C55 101 4.337 4.210 0.294 - 3TET C56 102 4.333 4.168 0.165 - 3TET C57 103 4.183 3.826 0.225 - 3TET C58 104 4.266 3.734 0.157 - 3TET C59 105 4.218 3.603 0.140 - 3TET C60 106 4.094 3.565 0.201 - 3TET C61 107 4.013 3.653 0.265 - 3TET C62 108 4.060 3.782 0.271 - 3TET C63 109 3.871 3.609 0.308 - 3TET N3 110 3.776 3.668 0.213 - 3TET C64 111 3.846 3.643 0.456 - 3TET C65 112 4.391 4.034 -0.094 - 3TET C66 113 4.398 3.990 -0.224 - 3TET H39 114 4.102 3.845 -0.258 - 3TET H40 115 4.080 3.919 -0.019 - 3TET H41 116 4.182 3.952 0.444 - 3TET H42 117 4.392 4.332 0.542 - 3TET H43 118 4.276 4.316 0.677 - 3TET H44 119 4.218 4.373 0.514 - 3TET H45 120 4.386 4.305 0.311 - 3TET H46 121 4.378 4.232 0.090 - 3TET H47 122 4.356 3.764 0.103 - 3TET H48 123 4.278 3.528 0.088 - 3TET H49 124 4.053 3.466 0.187 - 3TET H50 125 3.994 3.858 0.313 - 3TET H51 126 3.868 3.500 0.305 - 3TET H52 127 3.763 3.769 0.213 - 3TET H53 128 3.767 3.578 0.497 - 3TET H54 129 3.817 3.746 0.474 - 3TET H55 130 3.935 3.629 0.518 - 3TET H56 131 4.475 4.093 -0.057 - 3TET H57 132 4.489 4.009 -0.279 - 4TET C67 133 3.730 3.608 0.095 - 4TET O7 134 3.714 3.484 0.094 - 4TET C68 135 3.663 3.687 -0.007 - 4TET C69 136 3.550 3.642 -0.073 - 4TET C70 137 3.495 3.719 -0.175 - 4TET C71 138 3.544 3.847 -0.211 - 4TET C72 139 3.481 3.931 -0.315 - 4TET C73 140 3.456 4.073 -0.291 - 4TET C74 141 3.397 4.139 -0.396 - 4TET C75 142 3.375 4.083 -0.520 - 4TET O8 143 3.313 4.164 -0.607 - 4TET C76 144 3.332 4.138 -0.747 - 4TET C77 145 3.398 3.947 -0.536 - 4TET C78 146 3.451 3.865 -0.432 - 4TET C79 147 3.477 4.153 -0.165 - 4TET C80 148 3.519 4.288 -0.168 - 4TET C81 149 3.542 4.357 -0.048 - 4TET C82 150 3.516 4.297 0.076 - 4TET C83 151 3.478 4.164 0.078 - 4TET C84 152 3.452 4.096 -0.041 - 4TET C85 153 3.450 4.095 0.211 - 4TET N4 154 3.568 4.003 0.219 - 4TET C86 155 3.316 4.019 0.225 - 4TET C87 156 3.660 3.892 -0.142 - 4TET C88 157 3.721 3.811 -0.040 - 4TET H58 158 3.505 3.546 -0.048 - 4TET H59 159 3.408 3.683 -0.228 - 4TET H60 160 3.369 4.242 -0.380 - 4TET H61 161 3.432 4.105 -0.771 - 4TET H62 162 3.310 4.231 -0.799 - 4TET H63 163 3.261 4.067 -0.791 - 4TET H64 164 3.373 3.893 -0.628 - 4TET H65 165 3.466 3.758 -0.446 - 4TET H66 166 3.534 4.345 -0.258 - 4TET H67 167 3.580 4.459 -0.047 - 4TET H68 168 3.524 4.362 0.163 - 4TET H69 169 3.419 3.993 -0.031 - 4TET H70 170 3.452 4.170 0.291 - 4TET H71 171 3.589 3.955 0.133 - 4TET H72 172 3.227 4.080 0.203 - 4TET H73 173 3.309 3.992 0.330 - 4TET H74 174 3.315 3.933 0.158 - 4TET H75 175 3.701 3.987 -0.171 - 4TET H76 176 3.813 3.841 0.009 - 5CAP C89 177 4.539 2.998 0.889 - 5CAP O9 178 4.482 2.908 0.792 - 5CAP H77 179 4.559 3.096 0.848 - 5CAP H78 180 4.631 2.959 0.933 - 5CAP H79 181 4.465 2.998 0.970 - 6CAP C90 182 3.792 4.374 0.384 - 6CAP C91 183 3.820 4.225 0.373 - 6CAP C92 184 3.882 4.175 0.504 - 6CAP C93 185 3.923 4.215 0.261 - 6CAP O10 186 3.687 4.165 0.344 - 6CAP C94 187 3.677 4.035 0.293 - 6CAP O11 188 3.764 3.950 0.294 - 6CAP H80 189 3.763 4.411 0.286 - 6CAP H81 190 3.876 4.433 0.421 - 6CAP H82 191 3.709 4.379 0.456 - 6CAP H83 192 3.818 4.193 0.590 - 6CAP H84 193 3.982 4.212 0.527 - 6CAP H85 194 3.886 4.066 0.494 - 6CAP H86 195 3.880 4.253 0.168 - 6CAP H87 196 4.014 4.272 0.282 - 6CAP H88 197 3.954 4.110 0.253 - 4.31757 4.31757 4.31757 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214800.0 - 197 - 1TET C1 1 4.361 3.103 0.672 - 1TET O1 2 4.283 3.178 0.732 - 1TET C2 3 4.306 3.006 0.584 - 1TET C3 4 4.386 2.908 0.528 - 1TET C4 5 4.332 2.828 0.430 - 1TET C5 6 4.198 2.823 0.403 - 1TET C6 7 4.144 2.723 0.309 - 1TET C7 8 4.060 2.760 0.205 - 1TET C8 9 3.991 2.652 0.132 - 1TET C9 10 4.008 2.521 0.170 - 1TET O2 11 3.940 2.425 0.098 - 1TET C10 12 3.963 2.284 0.113 - 1TET C11 13 4.092 2.488 0.276 - 1TET C12 14 4.160 2.593 0.347 - 1TET C13 15 4.038 2.899 0.153 - 1TET C14 16 4.143 2.988 0.138 - 1TET C15 17 4.128 3.119 0.107 - 1TET C16 18 3.998 3.169 0.083 - 1TET C17 19 3.887 3.085 0.091 - 1TET C18 20 3.910 2.947 0.122 - 1TET C19 21 3.746 3.132 0.071 - 1TET N1 22 3.735 3.206 -0.054 - 1TET C20 23 3.696 3.219 0.185 - 1TET C21 24 4.109 2.915 0.462 - 1TET C22 25 4.164 3.009 0.550 - 1TET H1 26 4.492 2.906 0.551 - 1TET H2 27 4.401 2.758 0.386 - 1TET H3 28 3.932 2.686 0.049 - 1TET H4 29 3.952 2.251 0.216 - 1TET H5 30 4.062 2.258 0.073 - 1TET H6 31 3.897 2.228 0.047 - 1TET H7 32 4.113 2.384 0.300 - 1TET H8 33 4.226 2.571 0.430 - 1TET H9 34 4.238 2.943 0.166 - 1TET H10 35 4.210 3.189 0.100 - 1TET H11 36 3.977 3.274 0.063 - 1TET H12 37 3.823 2.883 0.116 - 1TET H13 38 3.675 3.049 0.073 - 1TET H14 39 3.766 3.302 -0.056 - 1TET H15 40 3.681 3.154 0.271 - 1TET H16 41 3.596 3.261 0.170 - 1TET H17 42 3.761 3.304 0.208 - 1TET H18 43 4.003 2.909 0.441 - 1TET H19 44 4.105 3.078 0.608 - 2TET C23 45 3.680 3.157 -0.169 - 2TET O3 46 3.652 3.034 -0.184 - 2TET C24 47 3.669 3.246 -0.286 - 2TET C25 48 3.751 3.360 -0.294 - 2TET C26 49 3.731 3.453 -0.395 - 2TET C27 50 3.633 3.437 -0.490 - 2TET C28 51 3.611 3.527 -0.602 - 2TET C29 52 3.714 3.577 -0.694 - 2TET C30 53 3.677 3.656 -0.800 - 2TET C31 54 3.544 3.695 -0.824 - 2TET O4 55 3.535 3.783 -0.933 - 2TET C32 56 3.405 3.833 -0.959 - 2TET C33 57 3.446 3.653 -0.733 - 2TET C34 58 3.478 3.568 -0.629 - 2TET C35 59 3.860 3.545 -0.677 - 2TET C36 60 3.910 3.417 -0.656 - 2TET C37 61 4.049 3.404 -0.632 - 2TET C38 62 4.135 3.512 -0.630 - 2TET C39 63 4.094 3.644 -0.650 - 2TET C40 64 3.953 3.656 -0.672 - 2TET C41 65 4.195 3.765 -0.651 - 2TET N2 66 4.209 3.824 -0.519 - 2TET C42 67 4.159 3.871 -0.748 - 2TET C43 68 3.540 3.329 -0.477 - 2TET C44 69 3.559 3.231 -0.376 - 2TET H20 70 3.831 3.370 -0.221 - 2TET H21 71 3.802 3.535 -0.400 - 2TET H22 72 3.753 3.697 -0.867 - 2TET H23 73 3.384 3.908 -0.883 - 2TET H24 74 3.324 3.760 -0.948 - 2TET H25 75 3.395 3.872 -1.062 - 2TET H26 76 3.339 3.675 -0.746 - 2TET H27 77 3.397 3.544 -0.561 - 2TET H28 78 3.844 3.330 -0.660 - 2TET H29 79 4.090 3.303 -0.621 - 2TET H30 80 4.239 3.496 -0.608 - 2TET H31 81 3.909 3.753 -0.693 - 2TET H32 82 4.291 3.725 -0.685 - 2TET H33 83 4.120 3.839 -0.472 - 2TET H34 84 4.157 3.839 -0.852 - 2TET H35 85 4.240 3.944 -0.742 - 2TET H36 86 4.065 3.919 -0.719 - 2TET H37 87 3.456 3.310 -0.544 - 2TET H38 88 3.486 3.151 -0.370 - 3TET C45 89 4.328 3.860 -0.462 - 3TET O5 90 4.427 3.854 -0.535 - 3TET C46 91 4.333 3.911 -0.326 - 3TET C47 92 4.457 3.961 -0.266 - 3TET C48 93 4.457 4.012 -0.135 - 3TET C49 94 4.342 4.010 -0.055 - 3TET C50 95 4.336 4.065 0.085 - 3TET C51 96 4.274 3.994 0.193 - 3TET C52 97 4.265 4.061 0.314 - 3TET C53 98 4.327 4.181 0.340 - 3TET O6 99 4.323 4.242 0.463 - 3TET C54 100 4.220 4.201 0.561 - 3TET C55 101 4.393 4.247 0.237 - 3TET C56 102 4.403 4.187 0.111 - 3TET C57 103 4.249 3.851 0.185 - 3TET C58 104 4.361 3.767 0.159 - 3TET C59 105 4.339 3.627 0.156 - 3TET C60 106 4.216 3.573 0.180 - 3TET C61 107 4.101 3.656 0.219 - 3TET C62 108 4.122 3.797 0.215 - 3TET C63 109 3.970 3.592 0.245 - 3TET N3 110 3.860 3.653 0.177 - 3TET C64 111 3.949 3.596 0.395 - 3TET C65 112 4.223 3.959 -0.113 - 3TET C66 113 4.218 3.919 -0.247 - 3TET H39 114 4.548 3.983 -0.322 - 3TET H40 115 4.553 4.043 -0.093 - 3TET H41 116 4.222 4.010 0.399 - 3TET H42 117 4.120 4.186 0.518 - 3TET H43 118 4.222 4.278 0.639 - 3TET H44 119 4.247 4.108 0.611 - 3TET H45 120 4.439 4.340 0.269 - 3TET H46 121 4.461 4.236 0.034 - 3TET H47 122 4.459 3.807 0.137 - 3TET H48 123 4.421 3.562 0.128 - 3TET H49 124 4.213 3.465 0.190 - 3TET H50 125 4.045 3.867 0.246 - 3TET H51 126 3.981 3.486 0.223 - 3TET H52 127 3.835 3.746 0.210 - 3TET H53 128 3.855 3.550 0.423 - 3TET H54 129 3.953 3.699 0.435 - 3TET H55 130 4.026 3.537 0.446 - 3TET H56 131 4.135 3.962 -0.050 - 3TET H57 132 4.121 3.882 -0.279 - 4TET C67 133 3.816 3.606 0.055 - 4TET O7 134 3.837 3.494 0.017 - 4TET C68 135 3.747 3.692 -0.038 - 4TET C69 136 3.659 3.649 -0.138 - 4TET C70 137 3.593 3.745 -0.219 - 4TET C71 138 3.622 3.884 -0.212 - 4TET C72 139 3.552 3.975 -0.311 - 4TET C73 140 3.512 4.107 -0.287 - 4TET C74 141 3.462 4.182 -0.387 - 4TET C75 142 3.449 4.133 -0.519 - 4TET O8 143 3.402 4.219 -0.610 - 4TET C76 144 3.380 4.173 -0.745 - 4TET C77 145 3.483 4.002 -0.544 - 4TET C78 146 3.534 3.924 -0.442 - 4TET C79 147 3.515 4.165 -0.152 - 4TET C80 148 3.569 4.292 -0.123 - 4TET C81 149 3.570 4.342 0.001 - 4TET C82 150 3.528 4.259 0.109 - 4TET C83 151 3.484 4.131 0.090 - 4TET C84 152 3.467 4.092 -0.039 - 4TET C85 153 3.447 4.044 0.213 - 4TET N4 154 3.549 3.940 0.230 - 4TET C86 155 3.314 3.978 0.205 - 4TET C87 156 3.721 3.922 -0.120 - 4TET C88 157 3.781 3.828 -0.041 - 4TET H58 158 3.625 3.546 -0.148 - 4TET H59 159 3.512 3.712 -0.284 - 4TET H60 160 3.439 4.285 -0.365 - 4TET H61 161 3.476 4.153 -0.792 - 4TET H62 162 3.336 4.252 -0.807 - 4TET H63 163 3.310 4.089 -0.749 - 4TET H64 164 3.467 3.948 -0.636 - 4TET H65 165 3.563 3.821 -0.463 - 4TET H66 166 3.603 4.345 -0.211 - 4TET H67 167 3.593 4.444 0.028 - 4TET H68 168 3.531 4.301 0.208 - 4TET H69 169 3.438 3.988 -0.051 - 4TET H70 170 3.445 4.110 0.300 - 4TET H71 171 3.583 3.899 0.143 - 4TET H72 172 3.321 3.902 0.126 - 4TET H73 173 3.239 4.050 0.173 - 4TET H74 174 3.289 3.931 0.300 - 4TET H75 175 3.754 4.024 -0.123 - 4TET H76 176 3.860 3.871 0.022 - 5CAP C89 177 4.543 3.195 0.782 - 5CAP O9 178 4.492 3.105 0.685 - 5CAP H77 179 4.647 3.165 0.799 - 5CAP H78 180 4.485 3.197 0.874 - 5CAP H79 181 4.550 3.298 0.746 - 6CAP C90 182 3.636 4.170 0.632 - 6CAP C91 183 3.707 4.059 0.543 - 6CAP C92 184 3.720 3.931 0.620 - 6CAP C93 185 3.842 4.110 0.493 - 6CAP O10 186 3.613 4.031 0.434 - 6CAP C94 187 3.642 3.951 0.330 - 6CAP O11 188 3.744 3.886 0.315 - 6CAP H80 189 3.557 4.123 0.690 - 6CAP H81 190 3.591 4.247 0.569 - 6CAP H82 191 3.704 4.220 0.701 - 6CAP H83 192 3.627 3.874 0.635 - 6CAP H84 193 3.766 3.957 0.715 - 6CAP H85 194 3.786 3.862 0.565 - 6CAP H86 195 3.881 4.191 0.557 - 6CAP H87 196 3.916 4.029 0.497 - 6CAP H88 197 3.829 4.144 0.391 - 4.31739 4.31739 4.31739 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 215000.0 - 197 - 1TET C1 1 4.429 2.899 0.708 - 1TET O1 2 4.374 2.979 0.783 - 1TET C2 3 4.348 2.842 0.598 - 1TET C3 4 4.404 2.754 0.502 - 1TET C4 5 4.322 2.688 0.413 - 1TET C5 6 4.184 2.710 0.408 - 1TET C6 7 4.108 2.642 0.304 - 1TET C7 8 4.014 2.703 0.219 - 1TET C8 9 3.929 2.623 0.137 - 1TET C9 10 3.933 2.486 0.144 - 1TET O2 11 3.849 2.422 0.057 - 1TET C10 12 3.862 2.279 0.051 - 1TET C11 13 4.025 2.427 0.236 - 1TET C12 14 4.115 2.502 0.311 - 1TET C13 15 4.013 2.850 0.193 - 1TET C14 16 4.130 2.923 0.179 - 1TET C15 17 4.125 3.059 0.159 - 1TET C16 18 4.002 3.122 0.136 - 1TET C17 19 3.883 3.051 0.141 - 1TET C18 20 3.886 2.917 0.172 - 1TET C19 21 3.746 3.120 0.109 - 1TET N1 22 3.747 3.201 -0.016 - 1TET C20 23 3.713 3.221 0.223 - 1TET C21 24 4.124 2.801 0.499 - 1TET C22 25 4.209 2.868 0.588 - 1TET H1 26 4.511 2.738 0.506 - 1TET H2 27 4.366 2.617 0.342 - 1TET H3 28 3.857 2.663 0.067 - 1TET H4 29 3.792 2.239 -0.022 - 1TET H5 30 3.836 2.241 0.150 - 1TET H6 31 3.962 2.249 0.020 - 1TET H7 32 4.039 2.319 0.244 - 1TET H8 33 4.180 2.446 0.375 - 1TET H9 34 4.223 2.870 0.195 - 1TET H10 35 4.216 3.119 0.159 - 1TET H11 36 3.992 3.229 0.125 - 1TET H12 37 3.796 2.862 0.197 - 1TET H13 38 3.664 3.047 0.103 - 1TET H14 39 3.759 3.301 -0.004 - 1TET H15 40 3.789 3.300 0.222 - 1TET H16 41 3.724 3.166 0.317 - 1TET H17 42 3.615 3.266 0.211 - 1TET H18 43 4.020 2.830 0.490 - 1TET H19 44 4.156 2.938 0.652 - 2TET C23 45 3.715 3.154 -0.144 - 2TET O3 46 3.708 3.029 -0.153 - 2TET C24 47 3.699 3.244 -0.265 - 2TET C25 48 3.733 3.376 -0.262 - 2TET C26 49 3.718 3.456 -0.375 - 2TET C27 50 3.659 3.408 -0.494 - 2TET C28 51 3.637 3.498 -0.613 - 2TET C29 52 3.737 3.580 -0.673 - 2TET C30 53 3.694 3.674 -0.770 - 2TET C31 54 3.562 3.679 -0.812 - 2TET O4 55 3.538 3.765 -0.924 - 2TET C32 56 3.446 3.708 -1.020 - 2TET C33 57 3.466 3.602 -0.747 - 2TET C34 58 3.502 3.514 -0.650 - 2TET C35 59 3.873 3.575 -0.639 - 2TET C36 60 3.939 3.456 -0.628 - 2TET C37 61 4.077 3.444 -0.610 - 2TET C38 62 4.153 3.561 -0.598 - 2TET C39 63 4.089 3.685 -0.613 - 2TET C40 64 3.955 3.689 -0.629 - 2TET C41 65 4.181 3.804 -0.606 - 2TET N2 66 4.165 3.870 -0.478 - 2TET C42 67 4.150 3.908 -0.713 - 2TET C43 68 3.620 3.273 -0.498 - 2TET C44 69 3.643 3.197 -0.383 - 2TET H20 70 3.767 3.421 -0.169 - 2TET H21 71 3.753 3.557 -0.364 - 2TET H22 72 3.761 3.744 -0.821 - 2TET H23 73 3.446 3.766 -1.113 - 2TET H24 74 3.341 3.699 -0.990 - 2TET H25 75 3.470 3.605 -1.047 - 2TET H26 76 3.360 3.620 -0.765 - 2TET H27 77 3.432 3.455 -0.592 - 2TET H28 78 3.888 3.362 -0.641 - 2TET H29 79 4.133 3.351 -0.608 - 2TET H30 80 4.260 3.560 -0.585 - 2TET H31 81 3.905 3.786 -0.624 - 2TET H32 82 4.285 3.772 -0.620 - 2TET H33 83 4.092 3.840 -0.414 - 2TET H34 84 4.183 3.874 -0.812 - 2TET H35 85 4.196 4.006 -0.698 - 2TET H36 86 4.045 3.936 -0.719 - 2TET H37 87 3.584 3.225 -0.588 - 2TET H38 88 3.614 3.092 -0.392 - 3TET C45 89 4.259 3.960 -0.426 - 3TET O5 90 4.362 3.977 -0.492 - 3TET C46 91 4.253 3.995 -0.283 - 3TET C47 92 4.357 4.060 -0.225 - 3TET C48 93 4.356 4.096 -0.090 - 3TET C49 94 4.249 4.066 -0.010 - 3TET C50 95 4.240 4.112 0.132 - 3TET C51 96 4.221 4.021 0.241 - 3TET C52 97 4.225 4.071 0.370 - 3TET C53 98 4.256 4.202 0.404 - 3TET O6 99 4.263 4.228 0.542 - 3TET C54 100 4.351 4.331 0.576 - 3TET C55 101 4.274 4.295 0.301 - 3TET C56 102 4.269 4.244 0.163 - 3TET C57 103 4.208 3.877 0.218 - 3TET C58 104 4.311 3.798 0.167 - 3TET C59 105 4.301 3.661 0.156 - 3TET C60 106 4.181 3.596 0.184 - 3TET C61 107 4.073 3.673 0.237 - 3TET C62 108 4.086 3.814 0.253 - 3TET C63 109 3.949 3.600 0.280 - 3TET N3 110 3.839 3.665 0.204 - 3TET C64 111 3.933 3.619 0.431 - 3TET C65 112 4.144 3.995 -0.064 - 3TET C66 113 4.144 3.961 -0.202 - 3TET H39 114 4.450 4.071 -0.278 - 3TET H40 115 4.439 4.156 -0.055 - 3TET H41 116 4.207 3.999 0.449 - 3TET H42 117 4.286 4.418 0.562 - 3TET H43 118 4.442 4.338 0.515 - 3TET H44 119 4.376 4.318 0.682 - 3TET H45 120 4.304 4.398 0.316 - 3TET H46 121 4.297 4.308 0.081 - 3TET H47 122 4.399 3.855 0.140 - 3TET H48 123 4.385 3.609 0.111 - 3TET H49 124 4.174 3.490 0.164 - 3TET H50 125 4.016 3.878 0.307 - 3TET H51 126 3.955 3.494 0.256 - 3TET H52 127 3.811 3.757 0.236 - 3TET H53 128 3.853 3.552 0.463 - 3TET H54 129 3.903 3.723 0.449 - 3TET H55 130 4.027 3.606 0.486 - 3TET H56 131 4.058 3.971 -0.002 - 3TET H57 132 4.054 3.922 -0.247 - 4TET C67 133 3.768 3.610 0.096 - 4TET O7 134 3.773 3.490 0.079 - 4TET C68 135 3.699 3.699 -0.003 - 4TET C69 136 3.603 3.649 -0.091 - 4TET C70 137 3.548 3.737 -0.184 - 4TET C71 138 3.586 3.874 -0.190 - 4TET C72 139 3.538 3.961 -0.302 - 4TET C73 140 3.501 4.098 -0.283 - 4TET C74 141 3.460 4.163 -0.402 - 4TET C75 142 3.467 4.112 -0.533 - 4TET O8 143 3.409 4.194 -0.632 - 4TET C76 144 3.464 4.173 -0.764 - 4TET C77 145 3.511 3.984 -0.546 - 4TET C78 146 3.548 3.912 -0.434 - 4TET C79 147 3.500 4.171 -0.154 - 4TET C80 148 3.545 4.305 -0.150 - 4TET C81 149 3.569 4.366 -0.022 - 4TET C82 150 3.530 4.302 0.096 - 4TET C83 151 3.469 4.177 0.094 - 4TET C84 152 3.459 4.113 -0.033 - 4TET C85 153 3.424 4.098 0.211 - 4TET N4 154 3.513 3.987 0.236 - 4TET C86 155 3.289 4.045 0.197 - 4TET C87 156 3.684 3.917 -0.102 - 4TET C88 157 3.744 3.834 -0.006 - 4TET H58 158 3.573 3.545 -0.087 - 4TET H59 159 3.472 3.702 -0.253 - 4TET H60 160 3.423 4.265 -0.393 - 4TET H61 161 3.445 4.071 -0.802 - 4TET H62 162 3.572 4.188 -0.768 - 4TET H63 163 3.411 4.240 -0.832 - 4TET H64 164 3.507 3.930 -0.641 - 4TET H65 165 3.562 3.805 -0.446 - 4TET H66 166 3.574 4.360 -0.238 - 4TET H67 167 3.614 4.464 -0.011 - 4TET H68 168 3.554 4.346 0.192 - 4TET H69 169 3.422 4.011 -0.034 - 4TET H70 170 3.414 4.165 0.297 - 4TET H71 171 3.505 3.900 0.185 - 4TET H72 172 3.281 3.969 0.118 - 4TET H73 173 3.213 4.118 0.168 - 4TET H74 174 3.252 3.994 0.287 - 4TET H75 175 3.718 4.020 -0.112 - 4TET H76 176 3.814 3.883 0.061 - 5CAP C89 177 4.640 2.930 0.804 - 5CAP O9 178 4.552 2.853 0.719 - 5CAP H77 179 4.742 2.892 0.794 - 5CAP H78 180 4.610 2.915 0.908 - 5CAP H79 181 4.642 3.036 0.778 - 6CAP C90 182 3.802 4.319 0.407 - 6CAP C91 183 3.806 4.168 0.383 - 6CAP C92 184 3.875 4.092 0.498 - 6CAP C93 185 3.890 4.148 0.254 - 6CAP O10 186 3.667 4.133 0.354 - 6CAP C94 187 3.634 4.011 0.291 - 6CAP O11 188 3.704 3.911 0.298 - 6CAP H80 189 3.758 4.353 0.501 - 6CAP H81 190 3.755 4.369 0.320 - 6CAP H82 191 3.906 4.349 0.409 - 6CAP H83 192 3.829 4.115 0.595 - 6CAP H84 193 3.976 4.131 0.512 - 6CAP H85 194 3.874 3.983 0.485 - 6CAP H86 195 3.987 4.196 0.264 - 6CAP H87 196 3.895 4.043 0.224 - 6CAP H88 197 3.848 4.205 0.171 - 4.31895 4.31895 4.31895 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 215600.0 - 197 - 1TET C1 1 3.975 2.354 0.367 - 1TET O1 2 4.050 2.272 0.421 - 1TET C2 3 4.030 2.489 0.327 - 1TET C3 4 4.159 2.535 0.379 - 1TET C4 5 4.206 2.664 0.355 - 1TET C5 6 4.130 2.753 0.283 - 1TET C6 7 4.195 2.879 0.243 - 1TET C7 8 4.128 3.007 0.244 - 1TET C8 9 4.205 3.121 0.206 - 1TET C9 10 4.342 3.110 0.165 - 1TET O2 11 4.408 3.228 0.139 - 1TET C10 12 4.531 3.225 0.061 - 1TET C11 13 4.402 2.987 0.156 - 1TET C12 14 4.329 2.876 0.201 - 1TET C13 15 3.995 3.018 0.300 - 1TET C14 16 3.975 2.974 0.428 - 1TET C15 17 3.854 2.997 0.495 - 1TET C16 18 3.746 3.048 0.433 - 1TET C17 19 3.764 3.107 0.306 - 1TET C18 20 3.889 3.091 0.239 - 1TET C19 21 3.657 3.204 0.256 - 1TET N1 22 3.686 3.252 0.114 - 1TET C20 23 3.652 3.327 0.340 - 1TET C21 24 4.007 2.711 0.232 - 1TET C22 25 3.956 2.587 0.262 - 1TET H1 26 4.218 2.463 0.435 - 1TET H2 27 4.307 2.687 0.389 - 1TET H3 28 4.155 3.217 0.212 - 1TET H4 29 4.554 3.319 0.012 - 1TET H5 30 4.530 3.147 -0.015 - 1TET H6 31 4.610 3.203 0.135 - 1TET H7 32 4.506 2.975 0.127 - 1TET H8 33 4.387 2.783 0.204 - 1TET H9 34 4.062 2.930 0.474 - 1TET H10 35 3.852 2.962 0.598 - 1TET H11 36 3.653 3.054 0.489 - 1TET H12 37 3.907 3.144 0.146 - 1TET H13 38 3.563 3.150 0.254 - 1TET H14 39 3.715 3.350 0.107 - 1TET H15 40 3.752 3.370 0.352 - 1TET H16 41 3.619 3.290 0.438 - 1TET H17 42 3.577 3.400 0.307 - 1TET H18 43 3.945 2.781 0.174 - 1TET H19 44 3.853 2.574 0.232 - 2TET C23 45 3.610 3.206 0.006 - 2TET O3 46 3.540 3.110 0.018 - 2TET C24 47 3.596 3.282 -0.122 - 2TET C25 48 3.671 3.394 -0.150 - 2TET C26 49 3.661 3.465 -0.269 - 2TET C27 50 3.576 3.419 -0.372 - 2TET C28 51 3.574 3.493 -0.505 - 2TET C29 52 3.684 3.495 -0.593 - 2TET C30 53 3.659 3.564 -0.712 - 2TET C31 54 3.539 3.628 -0.746 - 2TET O4 55 3.540 3.701 -0.863 - 2TET C32 56 3.459 3.818 -0.880 - 2TET C33 57 3.429 3.620 -0.658 - 2TET C34 58 3.453 3.557 -0.536 - 2TET C35 59 3.817 3.427 -0.574 - 2TET C36 60 3.829 3.294 -0.538 - 2TET C37 61 3.950 3.236 -0.516 - 2TET C38 62 4.066 3.308 -0.545 - 2TET C39 63 4.060 3.441 -0.582 - 2TET C40 64 3.934 3.506 -0.591 - 2TET C41 65 4.191 3.515 -0.613 - 2TET N2 66 4.211 3.623 -0.518 - 2TET C42 67 4.199 3.568 -0.752 - 2TET C43 68 3.492 3.312 -0.346 - 2TET C44 69 3.510 3.240 -0.222 - 2TET H20 70 3.741 3.437 -0.077 - 2TET H21 71 3.707 3.561 -0.285 - 2TET H22 72 3.738 3.572 -0.787 - 2TET H23 73 3.473 3.863 -0.978 - 2TET H24 74 3.507 3.881 -0.805 - 2TET H25 75 3.352 3.804 -0.868 - 2TET H26 76 3.333 3.662 -0.683 - 2TET H27 77 3.365 3.552 -0.471 - 2TET H28 78 3.743 3.229 -0.529 - 2TET H29 79 3.944 3.137 -0.472 - 2TET H30 80 4.163 3.263 -0.531 - 2TET H31 81 3.915 3.609 -0.620 - 2TET H32 82 4.264 3.433 -0.602 - 2TET H33 83 4.129 3.649 -0.464 - 2TET H34 84 4.304 3.585 -0.778 - 2TET H35 85 4.144 3.662 -0.756 - 2TET H36 86 4.157 3.497 -0.824 - 2TET H37 87 3.423 3.270 -0.418 - 2TET H38 88 3.458 3.147 -0.199 - 3TET C45 89 4.332 3.695 -0.492 - 3TET O5 90 4.418 3.670 -0.572 - 3TET C46 91 4.343 3.779 -0.370 - 3TET C47 92 4.232 3.819 -0.295 - 3TET C48 93 4.245 3.900 -0.182 - 3TET C49 94 4.372 3.939 -0.139 - 3TET C50 95 4.383 4.019 -0.015 - 3TET C51 96 4.340 3.967 0.108 - 3TET C52 97 4.338 4.060 0.217 - 3TET C53 98 4.372 4.192 0.206 - 3TET O6 99 4.369 4.273 0.318 - 3TET C54 100 4.383 4.414 0.312 - 3TET C55 101 4.415 4.239 0.082 - 3TET C56 102 4.420 4.157 -0.031 - 3TET C57 103 4.293 3.831 0.131 - 3TET C58 104 4.364 3.716 0.085 - 3TET C59 105 4.317 3.588 0.104 - 3TET C60 106 4.202 3.572 0.175 - 3TET C61 107 4.126 3.680 0.222 - 3TET C62 108 4.173 3.811 0.201 - 3TET C63 109 3.995 3.662 0.290 - 3TET N3 110 3.894 3.724 0.214 - 3TET C64 111 3.998 3.708 0.436 - 3TET C65 112 4.478 3.886 -0.211 - 3TET C66 113 4.469 3.818 -0.324 - 3TET H39 114 4.130 3.800 -0.328 - 3TET H40 115 4.162 3.938 -0.121 - 3TET H41 116 4.319 4.025 0.317 - 3TET H42 117 4.481 4.438 0.271 - 3TET H43 118 4.380 4.454 0.413 - 3TET H44 119 4.302 4.453 0.248 - 3TET H45 120 4.451 4.340 0.068 - 3TET H46 121 4.456 4.192 -0.127 - 3TET H47 122 4.458 3.716 0.032 - 3TET H48 123 4.370 3.503 0.065 - 3TET H49 124 4.163 3.471 0.188 - 3TET H50 125 4.113 3.896 0.234 - 3TET H51 126 3.973 3.556 0.292 - 3TET H52 127 3.902 3.826 0.215 - 3TET H53 128 3.911 3.673 0.494 - 3TET H54 129 3.993 3.817 0.435 - 3TET H55 130 4.087 3.670 0.486 - 3TET H56 131 4.580 3.908 -0.180 - 3TET H57 132 4.558 3.780 -0.374 - 4TET C67 133 3.802 3.666 0.125 - 4TET O7 134 3.776 3.549 0.137 - 4TET C68 135 3.734 3.748 0.022 - 4TET C69 136 3.609 3.713 -0.025 - 4TET C70 137 3.547 3.783 -0.129 - 4TET C71 138 3.616 3.888 -0.196 - 4TET C72 139 3.558 3.969 -0.296 - 4TET C73 140 3.520 4.103 -0.280 - 4TET C74 141 3.463 4.161 -0.392 - 4TET C75 142 3.438 4.098 -0.518 - 4TET O8 143 3.381 4.147 -0.635 - 4TET C76 144 3.339 4.286 -0.639 - 4TET C77 145 3.461 3.964 -0.519 - 4TET C78 146 3.527 3.902 -0.414 - 4TET C79 147 3.542 4.185 -0.153 - 4TET C80 148 3.566 4.322 -0.157 - 4TET C81 149 3.576 4.401 -0.042 - 4TET C82 150 3.556 4.342 0.082 - 4TET C83 151 3.528 4.207 0.095 - 4TET C84 152 3.519 4.130 -0.026 - 4TET C85 153 3.518 4.144 0.233 - 4TET N4 154 3.632 4.058 0.245 - 4TET C86 155 3.387 4.060 0.252 - 4TET C87 156 3.743 3.925 -0.142 - 4TET C88 157 3.802 3.860 -0.030 - 4TET H58 158 3.561 3.621 0.009 - 4TET H59 159 3.444 3.760 -0.156 - 4TET H60 160 3.434 4.266 -0.398 - 4TET H61 161 3.282 4.301 -0.548 - 4TET H62 162 3.275 4.314 -0.723 - 4TET H63 163 3.423 4.355 -0.630 - 4TET H64 164 3.435 3.912 -0.610 - 4TET H65 165 3.555 3.799 -0.423 - 4TET H66 166 3.593 4.364 -0.254 - 4TET H67 167 3.591 4.508 -0.055 - 4TET H68 168 3.564 4.409 0.167 - 4TET H69 169 3.481 4.029 -0.017 - 4TET H70 170 3.517 4.222 0.310 - 4TET H71 171 3.633 3.972 0.189 - 4TET H72 172 3.299 4.124 0.245 - 4TET H73 173 3.389 4.010 0.349 - 4TET H74 174 3.383 3.982 0.176 - 4TET H75 175 3.796 4.010 -0.184 - 4TET H76 176 3.903 3.887 -0.003 - 5CAP C89 177 3.798 2.198 0.362 - 5CAP O9 178 3.847 2.334 0.342 - 5CAP H77 179 3.824 2.170 0.464 - 5CAP H78 180 3.846 2.129 0.292 - 5CAP H79 181 3.689 2.193 0.350 - 6CAP C90 182 3.814 4.358 0.550 - 6CAP C91 183 3.864 4.231 0.474 - 6CAP C92 184 3.883 4.113 0.578 - 6CAP C93 185 3.999 4.265 0.403 - 6CAP O10 186 3.756 4.205 0.376 - 6CAP C94 187 3.752 4.094 0.303 - 6CAP O11 188 3.844 4.018 0.279 - 6CAP H80 189 3.894 4.397 0.613 - 6CAP H81 190 3.739 4.326 0.622 - 6CAP H82 191 3.780 4.436 0.481 - 6CAP H83 192 3.945 4.142 0.662 - 6CAP H84 193 3.927 4.027 0.526 - 6CAP H85 194 3.785 4.087 0.620 - 6CAP H86 195 4.066 4.313 0.474 - 6CAP H87 196 4.054 4.177 0.368 - 6CAP H88 197 3.995 4.334 0.319 - 4.32870 4.32870 4.32870 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216600.0 - 197 - 1TET C1 1 4.186 2.832 0.812 - 1TET O1 2 4.162 2.725 0.860 - 1TET C2 3 4.199 2.836 0.666 - 1TET C3 4 4.099 2.787 0.582 - 1TET C4 5 4.110 2.806 0.440 - 1TET C5 6 4.227 2.862 0.386 - 1TET C6 7 4.233 2.874 0.240 - 1TET C7 8 4.138 2.946 0.157 - 1TET C8 9 4.156 2.940 0.014 - 1TET C9 10 4.267 2.879 -0.038 - 1TET O2 11 4.285 2.867 -0.175 - 1TET C10 12 4.392 2.946 -0.223 - 1TET C11 13 4.361 2.812 0.039 - 1TET C12 14 4.342 2.815 0.177 - 1TET C13 15 4.022 3.024 0.218 - 1TET C14 16 4.044 3.122 0.313 - 1TET C15 17 3.940 3.212 0.344 - 1TET C16 18 3.817 3.200 0.288 - 1TET C17 19 3.793 3.100 0.195 - 1TET C18 20 3.893 3.013 0.158 - 1TET C19 21 3.662 3.096 0.125 - 1TET N1 22 3.672 3.177 0.005 - 1TET C20 23 3.536 3.146 0.200 - 1TET C21 24 4.332 2.898 0.472 - 1TET C22 25 4.317 2.890 0.613 - 1TET H1 26 4.015 2.739 0.630 - 1TET H2 27 4.029 2.771 0.376 - 1TET H3 28 4.078 2.980 -0.050 - 1TET H4 29 4.484 2.915 -0.173 - 1TET H5 30 4.375 3.051 -0.197 - 1TET H6 31 4.406 2.936 -0.331 - 1TET H7 32 4.444 2.756 -0.003 - 1TET H8 33 4.415 2.762 0.238 - 1TET H9 34 4.140 3.136 0.361 - 1TET H10 35 3.958 3.287 0.421 - 1TET H11 36 3.732 3.261 0.313 - 1TET H12 37 3.878 2.934 0.085 - 1TET H13 38 3.640 2.992 0.099 - 1TET H14 39 3.699 3.274 0.015 - 1TET H15 40 3.541 3.255 0.210 - 1TET H16 41 3.531 3.103 0.300 - 1TET H17 42 3.450 3.114 0.140 - 1TET H18 43 4.422 2.931 0.422 - 1TET H19 44 4.403 2.921 0.672 - 2TET C23 45 3.617 3.142 -0.113 - 2TET O3 46 3.578 3.024 -0.127 - 2TET C24 47 3.607 3.232 -0.227 - 2TET C25 48 3.681 3.348 -0.235 - 2TET C26 49 3.672 3.445 -0.340 - 2TET C27 50 3.582 3.414 -0.444 - 2TET C28 51 3.571 3.514 -0.556 - 2TET C29 52 3.681 3.560 -0.626 - 2TET C30 53 3.656 3.663 -0.719 - 2TET C31 54 3.526 3.699 -0.758 - 2TET O4 55 3.500 3.790 -0.856 - 2TET C32 56 3.601 3.831 -0.949 - 2TET C33 57 3.413 3.638 -0.701 - 2TET C34 58 3.436 3.545 -0.597 - 2TET C35 59 3.822 3.517 -0.611 - 2TET C36 60 3.849 3.381 -0.615 - 2TET C37 61 3.980 3.335 -0.607 - 2TET C38 62 4.083 3.425 -0.601 - 2TET C39 63 4.061 3.563 -0.608 - 2TET C40 64 3.925 3.610 -0.607 - 2TET C41 65 4.175 3.664 -0.610 - 2TET N2 66 4.177 3.733 -0.480 - 2TET C42 67 4.168 3.756 -0.734 - 2TET C43 68 3.508 3.296 -0.443 - 2TET C44 69 3.517 3.208 -0.335 - 2TET H20 70 3.739 3.367 -0.144 - 2TET H21 71 3.727 3.538 -0.327 - 2TET H22 72 3.740 3.701 -0.776 - 2TET H23 73 3.552 3.884 -1.031 - 2TET H24 74 3.652 3.743 -0.991 - 2TET H25 75 3.678 3.895 -0.904 - 2TET H26 76 3.313 3.656 -0.738 - 2TET H27 77 3.359 3.493 -0.545 - 2TET H28 78 3.764 3.312 -0.618 - 2TET H29 79 4.000 3.229 -0.604 - 2TET H30 80 4.185 3.389 -0.608 - 2TET H31 81 3.900 3.715 -0.605 - 2TET H32 82 4.267 3.605 -0.617 - 2TET H33 83 4.109 3.713 -0.406 - 2TET H34 84 4.238 3.839 -0.725 - 2TET H35 85 4.066 3.791 -0.754 - 2TET H36 86 4.205 3.707 -0.825 - 2TET H37 87 3.439 3.267 -0.522 - 2TET H38 88 3.453 3.121 -0.322 - 3TET C45 89 4.282 3.808 -0.434 - 3TET O5 90 4.385 3.808 -0.503 - 3TET C46 91 4.290 3.864 -0.290 - 3TET C47 92 4.181 3.854 -0.206 - 3TET C48 93 4.188 3.896 -0.074 - 3TET C49 94 4.307 3.950 -0.018 - 3TET C50 95 4.326 3.985 0.121 - 3TET C51 96 4.291 3.893 0.224 - 3TET C52 97 4.317 3.927 0.357 - 3TET C53 98 4.368 4.053 0.388 - 3TET O6 99 4.379 4.106 0.517 - 3TET C54 100 4.395 4.021 0.632 - 3TET C55 101 4.396 4.150 0.288 - 3TET C56 102 4.384 4.110 0.153 - 3TET C57 103 4.234 3.765 0.195 - 3TET C58 104 4.307 3.668 0.123 - 3TET C59 105 4.253 3.540 0.101 - 3TET C60 106 4.127 3.510 0.161 - 3TET C61 107 4.050 3.604 0.227 - 3TET C62 108 4.110 3.733 0.241 - 3TET C63 109 3.908 3.569 0.261 - 3TET N3 110 3.833 3.655 0.173 - 3TET C64 111 3.879 3.599 0.408 - 3TET C65 112 4.414 3.965 -0.108 - 3TET C66 113 4.409 3.920 -0.244 - 3TET H39 114 4.095 3.801 -0.246 - 3TET H40 115 4.099 3.889 -0.013 - 3TET H41 116 4.296 3.854 0.435 - 3TET H42 117 4.479 3.953 0.619 - 3TET H43 118 4.302 3.964 0.648 - 3TET H44 119 4.415 4.086 0.717 - 3TET H45 120 4.434 4.249 0.311 - 3TET H46 121 4.400 4.184 0.075 - 3TET H47 122 4.403 3.691 0.077 - 3TET H48 123 4.304 3.459 0.052 - 3TET H49 124 4.099 3.408 0.138 - 3TET H50 125 4.050 3.811 0.286 - 3TET H51 126 3.894 3.460 0.250 - 3TET H52 127 3.814 3.751 0.205 - 3TET H53 128 3.954 3.542 0.467 - 3TET H54 129 3.779 3.567 0.434 - 3TET H55 130 3.890 3.707 0.425 - 3TET H56 131 4.508 4.000 -0.068 - 3TET H57 132 4.496 3.919 -0.310 - 4TET C67 133 3.751 3.601 0.074 - 4TET O7 134 3.727 3.480 0.076 - 4TET C68 135 3.687 3.688 -0.029 - 4TET C69 136 3.582 3.647 -0.111 - 4TET C70 137 3.524 3.733 -0.204 - 4TET C71 138 3.569 3.866 -0.223 - 4TET C72 139 3.502 3.955 -0.328 - 4TET C73 140 3.498 4.100 -0.317 - 4TET C74 141 3.454 4.174 -0.424 - 4TET C75 142 3.413 4.112 -0.549 - 4TET O8 143 3.389 4.192 -0.658 - 4TET C76 144 3.323 4.130 -0.774 - 4TET C77 145 3.414 3.973 -0.558 - 4TET C78 146 3.463 3.898 -0.453 - 4TET C79 147 3.535 4.172 -0.193 - 4TET C80 148 3.624 4.288 -0.194 - 4TET C81 149 3.663 4.346 -0.074 - 4TET C82 150 3.619 4.296 0.046 - 4TET C83 151 3.532 4.188 0.056 - 4TET C84 152 3.491 4.130 -0.064 - 4TET C85 153 3.495 4.146 0.199 - 4TET N4 154 3.553 4.021 0.246 - 4TET C86 155 3.344 4.135 0.213 - 4TET C87 156 3.685 3.905 -0.151 - 4TET C88 157 3.737 3.818 -0.049 - 4TET H58 158 3.539 3.546 -0.103 - 4TET H59 159 3.438 3.704 -0.265 - 4TET H60 160 3.449 4.282 -0.420 - 4TET H61 161 3.393 4.081 -0.840 - 4TET H62 162 3.277 4.209 -0.836 - 4TET H63 163 3.240 4.068 -0.738 - 4TET H64 164 3.381 3.917 -0.645 - 4TET H65 165 3.467 3.790 -0.462 - 4TET H66 166 3.666 4.327 -0.286 - 4TET H67 167 3.739 4.424 -0.079 - 4TET H68 168 3.659 4.341 0.138 - 4TET H69 169 3.417 4.049 -0.057 - 4TET H70 170 3.521 4.226 0.270 - 4TET H71 171 3.524 3.933 0.203 - 4TET H72 172 3.290 4.202 0.145 - 4TET H73 173 3.312 4.155 0.316 - 4TET H74 174 3.310 4.037 0.178 - 4TET H75 175 3.717 4.007 -0.172 - 4TET H76 176 3.818 3.860 0.010 - 5CAP C89 177 4.168 2.951 1.023 - 5CAP O9 178 4.225 2.942 0.890 - 5CAP H77 179 4.060 2.934 1.017 - 5CAP H78 180 4.182 3.053 1.059 - 5CAP H79 181 4.217 2.884 1.095 - 6CAP C90 182 3.967 4.092 0.282 - 6CAP C91 183 3.863 4.130 0.388 - 6CAP C92 184 3.894 4.278 0.428 - 6CAP C93 185 3.884 4.045 0.511 - 6CAP O10 186 3.730 4.126 0.354 - 6CAP C94 187 3.674 4.009 0.306 - 6CAP O11 188 3.718 3.893 0.301 - 6CAP H80 189 4.047 4.033 0.328 - 6CAP H81 190 4.019 4.178 0.236 - 6CAP H82 191 3.927 4.036 0.197 - 6CAP H83 192 3.884 4.345 0.340 - 6CAP H84 193 4.000 4.292 0.457 - 6CAP H85 194 3.825 4.306 0.507 - 6CAP H86 195 3.882 3.938 0.488 - 6CAP H87 196 3.982 4.061 0.559 - 6CAP H88 197 3.805 4.077 0.579 - 4.30974 4.30974 4.30974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 217000.0 - 197 - 1TET C1 1 4.448 2.858 -0.194 - 1TET O1 2 4.564 2.818 -0.190 - 1TET C2 3 4.395 2.900 -0.064 - 1TET C3 4 4.452 2.847 0.053 - 1TET C4 5 4.401 2.888 0.179 - 1TET C5 6 4.288 2.974 0.191 - 1TET C6 7 4.240 3.019 0.323 - 1TET C7 8 4.104 3.040 0.365 - 1TET C8 9 4.084 3.080 0.497 - 1TET C9 10 4.189 3.106 0.585 - 1TET O2 11 4.181 3.150 0.717 - 1TET C10 12 4.058 3.199 0.766 - 1TET C11 13 4.321 3.090 0.539 - 1TET C12 14 4.348 3.049 0.413 - 1TET C13 15 3.989 2.989 0.289 - 1TET C14 16 3.992 2.856 0.245 - 1TET C15 17 3.886 2.801 0.178 - 1TET C16 18 3.774 2.878 0.148 - 1TET C17 19 3.758 3.010 0.192 - 1TET C18 20 3.872 3.066 0.261 - 1TET C19 21 3.635 3.088 0.164 - 1TET N1 22 3.649 3.170 0.047 - 1TET C20 23 3.587 3.192 0.274 - 1TET C21 24 4.232 3.016 0.071 - 1TET C22 25 4.280 2.985 -0.056 - 1TET H1 26 4.549 2.797 0.055 - 1TET H2 27 4.448 2.843 0.267 - 1TET H3 28 3.980 3.099 0.524 - 1TET H4 29 4.060 3.238 0.868 - 1TET H5 30 3.979 3.125 0.753 - 1TET H6 31 4.021 3.281 0.705 - 1TET H7 32 4.392 3.108 0.619 - 1TET H8 33 4.451 3.049 0.378 - 1TET H9 34 4.084 2.801 0.261 - 1TET H10 35 3.883 2.698 0.145 - 1TET H11 36 3.699 2.834 0.084 - 1TET H12 37 3.875 3.171 0.287 - 1TET H13 38 3.552 3.016 0.160 - 1TET H14 39 3.632 3.269 0.061 - 1TET H15 40 3.662 3.272 0.276 - 1TET H16 41 3.578 3.148 0.374 - 1TET H17 42 3.488 3.232 0.251 - 1TET H18 43 4.150 3.088 0.075 - 1TET H19 44 4.225 3.021 -0.142 - 2TET C23 45 3.617 3.124 -0.079 - 2TET O3 46 3.615 3.002 -0.098 - 2TET C24 47 3.598 3.219 -0.191 - 2TET C25 48 3.666 3.347 -0.190 - 2TET C26 49 3.654 3.434 -0.296 - 2TET C27 50 3.563 3.407 -0.398 - 2TET C28 51 3.547 3.502 -0.514 - 2TET C29 52 3.653 3.550 -0.594 - 2TET C30 53 3.628 3.651 -0.693 - 2TET C31 54 3.498 3.696 -0.714 - 2TET O4 55 3.472 3.783 -0.816 - 2TET C32 56 3.444 3.723 -0.940 - 2TET C33 57 3.390 3.647 -0.641 - 2TET C34 58 3.413 3.548 -0.537 - 2TET C35 59 3.790 3.508 -0.582 - 2TET C36 60 3.817 3.373 -0.572 - 2TET C37 61 3.944 3.318 -0.574 - 2TET C38 62 4.054 3.403 -0.567 - 2TET C39 63 4.032 3.544 -0.582 - 2TET C40 64 3.903 3.595 -0.586 - 2TET C41 65 4.149 3.636 -0.563 - 2TET N2 66 4.148 3.699 -0.432 - 2TET C42 67 4.146 3.741 -0.677 - 2TET C43 68 3.490 3.291 -0.402 - 2TET C44 69 3.511 3.194 -0.300 - 2TET H20 70 3.733 3.371 -0.108 - 2TET H21 71 3.716 3.522 -0.309 - 2TET H22 72 3.716 3.692 -0.744 - 2TET H23 73 3.353 3.663 -0.929 - 2TET H24 74 3.523 3.654 -0.971 - 2TET H25 75 3.436 3.800 -1.016 - 2TET H26 76 3.291 3.687 -0.656 - 2TET H27 77 3.332 3.517 -0.472 - 2TET H28 78 3.732 3.306 -0.573 - 2TET H29 79 3.964 3.213 -0.557 - 2TET H30 80 4.154 3.366 -0.552 - 2TET H31 81 3.884 3.703 -0.592 - 2TET H32 82 4.238 3.576 -0.587 - 2TET H33 83 4.081 3.772 -0.408 - 2TET H34 84 4.239 3.797 -0.671 - 2TET H35 85 4.061 3.808 -0.677 - 2TET H36 86 4.137 3.687 -0.773 - 2TET H37 87 3.426 3.273 -0.488 - 2TET H38 88 3.469 3.094 -0.313 - 3TET C45 89 4.260 3.684 -0.350 - 3TET O5 90 4.350 3.611 -0.383 - 3TET C46 91 4.274 3.759 -0.222 - 3TET C47 92 4.186 3.864 -0.185 - 3TET C48 93 4.198 3.932 -0.063 - 3TET C49 94 4.294 3.890 0.025 - 3TET C50 95 4.312 3.953 0.156 - 3TET C51 96 4.294 3.877 0.278 - 3TET C52 97 4.334 3.932 0.396 - 3TET C53 98 4.365 4.072 0.405 - 3TET O6 99 4.393 4.143 0.519 - 3TET C54 100 4.376 4.079 0.642 - 3TET C55 101 4.382 4.143 0.287 - 3TET C56 102 4.351 4.087 0.162 - 3TET C57 103 4.242 3.737 0.280 - 3TET C58 104 4.326 3.626 0.283 - 3TET C59 105 4.280 3.492 0.299 - 3TET C60 106 4.139 3.471 0.306 - 3TET C61 107 4.053 3.581 0.294 - 3TET C62 108 4.105 3.713 0.281 - 3TET C63 109 3.908 3.553 0.287 - 3TET N3 110 3.843 3.631 0.185 - 3TET C64 111 3.845 3.571 0.425 - 3TET C65 112 4.382 3.785 -0.007 - 3TET C66 113 4.365 3.715 -0.128 - 3TET H39 114 4.101 3.897 -0.243 - 3TET H40 115 4.124 4.007 -0.039 - 3TET H41 116 4.324 3.870 0.484 - 3TET H42 117 4.400 4.137 0.731 - 3TET H43 118 4.436 3.988 0.640 - 3TET H44 119 4.269 4.060 0.648 - 3TET H45 120 4.428 4.242 0.286 - 3TET H46 121 4.350 4.144 0.068 - 3TET H47 122 4.431 3.636 0.265 - 3TET H48 123 4.346 3.407 0.298 - 3TET H49 124 4.111 3.367 0.313 - 3TET H50 125 4.034 3.795 0.290 - 3TET H51 126 3.906 3.446 0.266 - 3TET H52 127 3.857 3.732 0.186 - 3TET H53 128 3.865 3.673 0.459 - 3TET H54 129 3.885 3.496 0.494 - 3TET H55 130 3.737 3.560 0.413 - 3TET H56 131 4.460 3.751 0.060 - 3TET H57 132 4.430 3.630 -0.145 - 4TET C67 133 3.742 3.588 0.099 - 4TET O7 134 3.688 3.477 0.109 - 4TET C68 135 3.696 3.681 -0.005 - 4TET C69 136 3.579 3.649 -0.076 - 4TET C70 137 3.529 3.744 -0.165 - 4TET C71 138 3.593 3.863 -0.195 - 4TET C72 139 3.532 3.960 -0.290 - 4TET C73 140 3.510 4.096 -0.265 - 4TET C74 141 3.428 4.171 -0.356 - 4TET C75 142 3.392 4.118 -0.484 - 4TET O8 143 3.320 4.185 -0.584 - 4TET C76 144 3.297 4.325 -0.571 - 4TET C77 145 3.424 3.985 -0.510 - 4TET C78 146 3.496 3.903 -0.416 - 4TET C79 147 3.535 4.161 -0.140 - 4TET C80 148 3.593 4.289 -0.131 - 4TET C81 149 3.628 4.345 -0.011 - 4TET C82 150 3.605 4.276 0.108 - 4TET C83 151 3.539 4.154 0.109 - 4TET C84 152 3.505 4.098 -0.018 - 4TET C85 153 3.509 4.096 0.244 - 4TET N4 154 3.605 3.990 0.258 - 4TET C86 155 3.368 4.028 0.245 - 4TET C87 156 3.712 3.895 -0.122 - 4TET C88 157 3.767 3.795 -0.034 - 4TET H58 158 3.528 3.555 -0.058 - 4TET H59 159 3.440 3.718 -0.221 - 4TET H60 160 3.405 4.274 -0.330 - 4TET H61 161 3.392 4.375 -0.555 - 4TET H62 162 3.233 4.339 -0.483 - 4TET H63 163 3.253 4.363 -0.664 - 4TET H64 164 3.396 3.933 -0.601 - 4TET H65 165 3.520 3.801 -0.442 - 4TET H66 166 3.604 4.345 -0.224 - 4TET H67 167 3.668 4.446 -0.005 - 4TET H68 168 3.638 4.314 0.204 - 4TET H69 169 3.448 4.005 -0.020 - 4TET H70 170 3.513 4.167 0.327 - 4TET H71 171 3.590 3.905 0.203 - 4TET H72 172 3.360 3.940 0.181 - 4TET H73 173 3.302 4.101 0.197 - 4TET H74 174 3.344 4.003 0.349 - 4TET H75 175 3.768 3.987 -0.137 - 4TET H76 176 3.863 3.830 0.005 - 5CAP C89 177 4.430 2.811 -0.430 - 5CAP O9 178 4.372 2.854 -0.304 - 5CAP H77 179 4.524 2.861 -0.455 - 5CAP H78 180 4.364 2.834 -0.515 - 5CAP H79 181 4.454 2.705 -0.434 - 6CAP C90 182 3.918 4.318 0.374 - 6CAP C91 183 3.920 4.170 0.328 - 6CAP C92 184 3.997 4.081 0.432 - 6CAP C93 185 3.990 4.163 0.186 - 6CAP O10 186 3.781 4.141 0.328 - 6CAP C94 187 3.737 4.018 0.292 - 6CAP O11 188 3.809 3.926 0.261 - 6CAP H80 189 4.022 4.348 0.392 - 6CAP H81 190 3.870 4.331 0.472 - 6CAP H82 191 3.870 4.383 0.300 - 6CAP H83 192 4.038 3.987 0.394 - 6CAP H84 193 3.934 4.056 0.518 - 6CAP H85 194 4.084 4.142 0.463 - 6CAP H86 195 4.092 4.201 0.189 - 6CAP H87 196 3.997 4.064 0.140 - 6CAP H88 197 3.931 4.232 0.126 - 4.31707 4.31707 4.31707 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 217600.0 - 197 - 1TET C1 1 4.190 2.760 0.796 - 1TET O1 2 4.121 2.844 0.847 - 1TET C2 3 4.164 2.750 0.646 - 1TET C3 4 4.271 2.699 0.564 - 1TET C4 5 4.248 2.679 0.430 - 1TET C5 6 4.130 2.725 0.369 - 1TET C6 7 4.121 2.717 0.221 - 1TET C7 8 4.071 2.818 0.147 - 1TET C8 9 4.070 2.798 0.009 - 1TET C9 10 4.103 2.678 -0.056 - 1TET O2 11 4.080 2.678 -0.194 - 1TET C10 12 4.080 2.554 -0.263 - 1TET C11 13 4.145 2.572 0.019 - 1TET C12 14 4.160 2.593 0.160 - 1TET C13 15 4.039 2.950 0.207 - 1TET C14 16 4.131 3.014 0.288 - 1TET C15 17 4.096 3.141 0.336 - 1TET C16 18 3.978 3.203 0.301 - 1TET C17 19 3.885 3.142 0.224 - 1TET C18 20 3.919 3.014 0.177 - 1TET C19 21 3.744 3.192 0.194 - 1TET N1 22 3.732 3.249 0.056 - 1TET C20 23 3.687 3.297 0.294 - 1TET C21 24 4.029 2.771 0.453 - 1TET C22 25 4.050 2.789 0.586 - 1TET H1 26 4.365 2.670 0.610 - 1TET H2 27 4.331 2.630 0.381 - 1TET H3 28 4.039 2.879 -0.057 - 1TET H4 29 4.093 2.565 -0.370 - 1TET H5 30 3.988 2.500 -0.241 - 1TET H6 31 4.168 2.498 -0.232 - 1TET H7 32 4.180 2.476 -0.021 - 1TET H8 33 4.198 2.513 0.222 - 1TET H9 34 4.230 2.973 0.307 - 1TET H10 35 4.167 3.193 0.400 - 1TET H11 36 3.960 3.301 0.345 - 1TET H12 37 3.847 2.953 0.124 - 1TET H13 38 3.671 3.111 0.204 - 1TET H14 39 3.753 3.349 0.052 - 1TET H15 40 3.662 3.258 0.393 - 1TET H16 41 3.596 3.333 0.246 - 1TET H17 42 3.762 3.375 0.303 - 1TET H18 43 3.931 2.789 0.411 - 1TET H19 44 3.972 2.820 0.655 - 2TET C23 45 3.671 3.200 -0.054 - 2TET O3 46 3.636 3.082 -0.048 - 2TET C24 47 3.659 3.273 -0.180 - 2TET C25 48 3.741 3.384 -0.208 - 2TET C26 49 3.734 3.452 -0.328 - 2TET C27 50 3.631 3.422 -0.417 - 2TET C28 51 3.617 3.497 -0.541 - 2TET C29 52 3.724 3.536 -0.623 - 2TET C30 53 3.697 3.616 -0.735 - 2TET C31 54 3.566 3.658 -0.768 - 2TET O4 55 3.561 3.726 -0.889 - 2TET C32 56 3.447 3.681 -0.971 - 2TET C33 57 3.460 3.621 -0.685 - 2TET C34 58 3.486 3.540 -0.572 - 2TET C35 59 3.866 3.499 -0.599 - 2TET C36 60 3.910 3.373 -0.568 - 2TET C37 61 4.046 3.337 -0.567 - 2TET C38 62 4.139 3.438 -0.584 - 2TET C39 63 4.103 3.571 -0.623 - 2TET C40 64 3.965 3.603 -0.632 - 2TET C41 65 4.208 3.667 -0.642 - 2TET N2 66 4.215 3.751 -0.522 - 2TET C42 67 4.184 3.754 -0.766 - 2TET C43 68 3.547 3.308 -0.391 - 2TET C44 69 3.558 3.237 -0.269 - 2TET H20 70 3.826 3.407 -0.142 - 2TET H21 71 3.809 3.528 -0.352 - 2TET H22 72 3.775 3.650 -0.802 - 2TET H23 73 3.354 3.705 -0.920 - 2TET H24 74 3.453 3.575 -0.997 - 2TET H25 75 3.447 3.738 -1.065 - 2TET H26 76 3.361 3.657 -0.705 - 2TET H27 77 3.404 3.504 -0.513 - 2TET H28 78 3.836 3.293 -0.554 - 2TET H29 79 4.081 3.234 -0.558 - 2TET H30 80 4.245 3.415 -0.576 - 2TET H31 81 3.927 3.703 -0.652 - 2TET H32 82 4.303 3.614 -0.647 - 2TET H33 83 4.137 3.745 -0.457 - 2TET H34 84 4.254 3.838 -0.780 - 2TET H35 85 4.090 3.809 -0.757 - 2TET H36 86 4.185 3.693 -0.857 - 2TET H37 87 3.470 3.276 -0.460 - 2TET H38 88 3.493 3.152 -0.249 - 3TET C45 89 4.324 3.828 -0.473 - 3TET O5 90 4.420 3.821 -0.544 - 3TET C46 91 4.323 3.905 -0.345 - 3TET C47 92 4.434 3.977 -0.299 - 3TET C48 93 4.431 4.035 -0.180 - 3TET C49 94 4.321 4.018 -0.091 - 3TET C50 95 4.327 4.088 0.039 - 3TET C51 96 4.296 4.016 0.162 - 3TET C52 97 4.271 4.090 0.275 - 3TET C53 98 4.299 4.223 0.278 - 3TET O6 99 4.286 4.269 0.405 - 3TET C54 100 4.268 4.407 0.428 - 3TET C55 101 4.334 4.295 0.162 - 3TET C56 102 4.346 4.222 0.042 - 3TET C57 103 4.274 3.871 0.164 - 3TET C58 104 4.371 3.783 0.124 - 3TET C59 105 4.343 3.647 0.126 - 3TET C60 106 4.220 3.598 0.164 - 3TET C61 107 4.119 3.686 0.208 - 3TET C62 108 4.148 3.823 0.210 - 3TET C63 109 3.984 3.637 0.257 - 3TET N3 110 3.880 3.711 0.191 - 3TET C64 111 3.973 3.640 0.410 - 3TET C65 112 4.207 3.951 -0.131 - 3TET C66 113 4.211 3.897 -0.261 - 3TET H39 114 4.517 3.996 -0.368 - 3TET H40 115 4.514 4.094 -0.141 - 3TET H41 116 4.242 4.032 0.362 - 3TET H42 117 4.185 4.446 0.368 - 3TET H43 118 4.352 4.468 0.393 - 3TET H44 119 4.250 4.412 0.535 - 3TET H45 120 4.353 4.402 0.161 - 3TET H46 121 4.371 4.275 -0.050 - 3TET H47 122 4.460 3.825 0.078 - 3TET H48 123 4.414 3.578 0.083 - 3TET H49 124 4.209 3.490 0.161 - 3TET H50 125 4.070 3.891 0.245 - 3TET H51 126 3.973 3.529 0.243 - 3TET H52 127 3.876 3.813 0.192 - 3TET H53 128 3.997 3.743 0.439 - 3TET H54 129 4.047 3.577 0.460 - 3TET H55 130 3.877 3.608 0.451 - 3TET H56 131 4.120 3.944 -0.067 - 3TET H57 132 4.117 3.858 -0.300 - 4TET C67 133 3.807 3.652 0.090 - 4TET O7 134 3.806 3.528 0.076 - 4TET C68 135 3.751 3.737 -0.025 - 4TET C69 136 3.639 3.697 -0.096 - 4TET C70 137 3.580 3.773 -0.197 - 4TET C71 138 3.634 3.904 -0.225 - 4TET C72 139 3.580 3.988 -0.333 - 4TET C73 140 3.548 4.122 -0.322 - 4TET C74 141 3.491 4.196 -0.429 - 4TET C75 142 3.460 4.133 -0.551 - 4TET O8 143 3.404 4.208 -0.646 - 4TET C76 144 3.355 4.148 -0.760 - 4TET C77 145 3.493 3.999 -0.561 - 4TET C78 146 3.553 3.926 -0.453 - 4TET C79 147 3.570 4.203 -0.199 - 4TET C80 148 3.633 4.325 -0.210 - 4TET C81 149 3.645 4.409 -0.096 - 4TET C82 150 3.604 4.364 0.028 - 4TET C83 151 3.550 4.240 0.044 - 4TET C84 152 3.530 4.159 -0.070 - 4TET C85 153 3.522 4.186 0.180 - 4TET N4 154 3.626 4.086 0.194 - 4TET C86 155 3.382 4.131 0.185 - 4TET C87 156 3.753 3.944 -0.156 - 4TET C88 157 3.818 3.860 -0.063 - 4TET H58 158 3.596 3.599 -0.077 - 4TET H59 159 3.496 3.744 -0.259 - 4TET H60 160 3.458 4.296 -0.407 - 4TET H61 161 3.283 4.212 -0.813 - 4TET H62 162 3.308 4.053 -0.739 - 4TET H63 163 3.430 4.140 -0.839 - 4TET H64 164 3.474 3.935 -0.647 - 4TET H65 165 3.584 3.823 -0.466 - 4TET H66 166 3.665 4.360 -0.308 - 4TET H67 167 3.697 4.504 -0.108 - 4TET H68 168 3.622 4.434 0.108 - 4TET H69 169 3.479 4.064 -0.058 - 4TET H70 170 3.533 4.266 0.255 - 4TET H71 171 3.688 4.067 0.116 - 4TET H72 172 3.303 4.203 0.166 - 4TET H73 173 3.352 4.079 0.277 - 4TET H74 174 3.365 4.055 0.110 - 4TET H75 175 3.806 4.035 -0.181 - 4TET H76 176 3.907 3.900 -0.013 - 5CAP C89 177 4.325 2.722 0.995 - 5CAP O9 178 4.294 2.701 0.856 - 5CAP H77 179 4.416 2.662 1.005 - 5CAP H78 180 4.252 2.677 1.062 - 5CAP H79 181 4.344 2.828 1.016 - 6CAP C90 182 3.622 4.167 0.655 - 6CAP C91 183 3.692 4.069 0.555 - 6CAP C92 184 3.659 3.930 0.606 - 6CAP C93 185 3.842 4.107 0.552 - 6CAP O10 186 3.628 4.095 0.428 - 6CAP C94 187 3.677 4.043 0.312 - 6CAP O11 188 3.765 3.959 0.300 - 6CAP H80 189 3.663 4.155 0.756 - 6CAP H81 190 3.518 4.139 0.670 - 6CAP H82 191 3.616 4.268 0.614 - 6CAP H83 192 3.552 3.911 0.594 - 6CAP H84 193 3.682 3.916 0.712 - 6CAP H85 194 3.713 3.861 0.542 - 6CAP H86 195 3.868 4.137 0.653 - 6CAP H87 196 3.895 4.015 0.530 - 6CAP H88 197 3.865 4.188 0.480 - 4.33164 4.33164 4.33164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 217800.0 - 197 - 1TET C1 1 4.050 3.081 0.809 - 1TET O1 2 3.924 3.076 0.827 - 1TET C2 3 4.099 3.081 0.676 - 1TET C3 4 4.221 3.034 0.642 - 1TET C4 5 4.267 3.041 0.511 - 1TET C5 6 4.187 3.090 0.403 - 1TET C6 7 4.236 3.079 0.264 - 1TET C7 8 4.147 3.051 0.153 - 1TET C8 9 4.195 3.044 0.026 - 1TET C9 10 4.327 3.066 -0.006 - 1TET O2 11 4.365 3.069 -0.140 - 1TET C10 12 4.499 3.119 -0.165 - 1TET C11 13 4.417 3.087 0.102 - 1TET C12 14 4.375 3.099 0.233 - 1TET C13 15 4.006 3.012 0.171 - 1TET C14 16 3.978 2.892 0.237 - 1TET C15 17 3.849 2.851 0.253 - 1TET C16 18 3.739 2.924 0.206 - 1TET C17 19 3.769 3.047 0.135 - 1TET C18 20 3.904 3.090 0.109 - 1TET C19 21 3.652 3.133 0.097 - 1TET N1 22 3.677 3.200 -0.029 - 1TET C20 23 3.647 3.244 0.203 - 1TET C21 24 4.064 3.145 0.443 - 1TET C22 25 4.021 3.140 0.574 - 1TET H1 26 4.279 2.977 0.712 - 1TET H2 27 4.360 2.990 0.489 - 1TET H3 28 4.131 3.017 -0.057 - 1TET H4 29 4.517 3.126 -0.273 - 1TET H5 30 4.581 3.058 -0.126 - 1TET H6 31 4.506 3.220 -0.124 - 1TET H7 32 4.523 3.094 0.081 - 1TET H8 33 4.445 3.108 0.315 - 1TET H9 34 4.069 2.844 0.272 - 1TET H10 35 3.831 2.759 0.308 - 1TET H11 36 3.636 2.895 0.228 - 1TET H12 37 3.922 3.182 0.054 - 1TET H13 38 3.562 3.072 0.099 - 1TET H14 39 3.733 3.283 -0.024 - 1TET H15 40 3.629 3.200 0.301 - 1TET H16 41 3.563 3.313 0.188 - 1TET H17 42 3.738 3.304 0.210 - 1TET H18 43 4.001 3.179 0.362 - 1TET H19 44 3.920 3.168 0.600 - 2TET C23 45 3.589 3.177 -0.136 - 2TET O3 46 3.504 3.085 -0.135 - 2TET C24 47 3.588 3.255 -0.254 - 2TET C25 48 3.693 3.345 -0.280 - 2TET C26 49 3.701 3.427 -0.388 - 2TET C27 50 3.602 3.429 -0.481 - 2TET C28 51 3.591 3.527 -0.592 - 2TET C29 52 3.701 3.550 -0.681 - 2TET C30 53 3.684 3.654 -0.771 - 2TET C31 54 3.562 3.727 -0.788 - 2TET O4 55 3.540 3.835 -0.871 - 2TET C32 56 3.628 3.854 -0.989 - 2TET C33 57 3.458 3.695 -0.702 - 2TET C34 58 3.471 3.592 -0.606 - 2TET C35 59 3.832 3.486 -0.670 - 2TET C36 60 3.846 3.346 -0.671 - 2TET C37 61 3.976 3.285 -0.667 - 2TET C38 62 4.090 3.362 -0.669 - 2TET C39 63 4.080 3.495 -0.678 - 2TET C40 64 3.950 3.562 -0.681 - 2TET C41 65 4.206 3.576 -0.679 - 2TET N2 66 4.235 3.634 -0.554 - 2TET C42 67 4.202 3.685 -0.786 - 2TET C43 68 3.496 3.334 -0.467 - 2TET C44 69 3.482 3.258 -0.348 - 2TET H20 70 3.771 3.346 -0.205 - 2TET H21 71 3.779 3.501 -0.405 - 2TET H22 72 3.770 3.681 -0.831 - 2TET H23 73 3.608 3.948 -1.041 - 2TET H24 74 3.622 3.772 -1.062 - 2TET H25 75 3.734 3.857 -0.964 - 2TET H26 76 3.362 3.741 -0.717 - 2TET H27 77 3.382 3.568 -0.548 - 2TET H28 78 3.757 3.288 -0.687 - 2TET H29 79 3.980 3.178 -0.660 - 2TET H30 80 4.191 3.323 -0.676 - 2TET H31 81 3.947 3.670 -0.675 - 2TET H32 82 4.294 3.520 -0.711 - 2TET H33 83 4.173 3.608 -0.477 - 2TET H34 84 4.152 3.774 -0.746 - 2TET H35 85 4.164 3.644 -0.880 - 2TET H36 86 4.301 3.722 -0.815 - 2TET H37 87 3.414 3.324 -0.540 - 2TET H38 88 3.390 3.204 -0.325 - 3TET C45 89 4.355 3.685 -0.517 - 3TET O5 90 4.447 3.693 -0.600 - 3TET C46 91 4.360 3.743 -0.381 - 3TET C47 92 4.250 3.776 -0.302 - 3TET C48 93 4.264 3.816 -0.167 - 3TET C49 94 4.389 3.833 -0.110 - 3TET C50 95 4.398 3.888 0.031 - 3TET C51 96 4.334 3.826 0.148 - 3TET C52 97 4.344 3.896 0.272 - 3TET C53 98 4.419 4.012 0.289 - 3TET O6 99 4.419 4.059 0.416 - 3TET C54 100 4.547 4.093 0.468 - 3TET C55 101 4.484 4.061 0.177 - 3TET C56 102 4.473 4.002 0.055 - 3TET C57 103 4.263 3.699 0.141 - 3TET C58 104 4.329 3.590 0.080 - 3TET C59 105 4.272 3.461 0.078 - 3TET C60 106 4.149 3.444 0.139 - 3TET C61 107 4.080 3.548 0.207 - 3TET C62 108 4.134 3.675 0.195 - 3TET C63 109 3.946 3.527 0.263 - 3TET N3 110 3.855 3.620 0.183 - 3TET C64 111 3.936 3.555 0.414 - 3TET C65 112 4.500 3.805 -0.183 - 3TET C66 113 4.489 3.767 -0.320 - 3TET H39 114 4.151 3.758 -0.342 - 3TET H40 115 4.172 3.836 -0.112 - 3TET H41 116 4.307 3.848 0.362 - 3TET H42 117 4.605 4.002 0.476 - 3TET H43 118 4.533 4.138 0.567 - 3TET H44 119 4.597 4.164 0.401 - 3TET H45 120 4.543 4.152 0.180 - 3TET H46 121 4.513 4.056 -0.030 - 3TET H47 122 4.429 3.600 0.038 - 3TET H48 123 4.323 3.385 0.021 - 3TET H49 124 4.109 3.344 0.137 - 3TET H50 125 4.080 3.754 0.247 - 3TET H51 126 3.920 3.422 0.252 - 3TET H52 127 3.823 3.707 0.225 - 3TET H53 128 3.973 3.477 0.481 - 3TET H54 129 3.832 3.571 0.444 - 3TET H55 130 3.976 3.652 0.443 - 3TET H56 131 4.603 3.814 -0.147 - 3TET H57 132 4.577 3.742 -0.378 - 4TET C67 133 3.787 3.583 0.063 - 4TET O7 134 3.801 3.464 0.026 - 4TET C68 135 3.729 3.685 -0.029 - 4TET C69 136 3.764 3.819 -0.018 - 4TET C70 137 3.707 3.912 -0.106 - 4TET C71 138 3.613 3.875 -0.205 - 4TET C72 139 3.554 3.977 -0.288 - 4TET C73 140 3.503 4.096 -0.243 - 4TET C74 141 3.454 4.187 -0.335 - 4TET C75 142 3.446 4.155 -0.469 - 4TET O8 143 3.388 4.239 -0.558 - 4TET C76 144 3.376 4.381 -0.525 - 4TET C77 145 3.498 4.036 -0.512 - 4TET C78 146 3.553 3.948 -0.424 - 4TET C79 147 3.479 4.128 -0.099 - 4TET C80 148 3.513 4.256 -0.050 - 4TET C81 149 3.499 4.294 0.080 - 4TET C82 150 3.447 4.196 0.174 - 4TET C83 151 3.423 4.066 0.136 - 4TET C84 152 3.433 4.035 -0.004 - 4TET C85 153 3.405 3.956 0.234 - 4TET N4 154 3.535 3.884 0.244 - 4TET C86 155 3.278 3.876 0.199 - 4TET C87 156 3.586 3.733 -0.220 - 4TET C88 157 3.646 3.643 -0.133 - 4TET H58 158 3.829 3.856 0.061 - 4TET H59 159 3.743 4.014 -0.095 - 4TET H60 160 3.412 4.280 -0.299 - 4TET H61 161 3.295 4.397 -0.454 - 4TET H62 162 3.344 4.437 -0.613 - 4TET H63 163 3.468 4.424 -0.484 - 4TET H64 164 3.507 4.006 -0.616 - 4TET H65 165 3.598 3.856 -0.462 - 4TET H66 166 3.540 4.343 -0.109 - 4TET H67 167 3.516 4.395 0.114 - 4TET H68 168 3.418 4.227 0.274 - 4TET H69 169 3.403 3.940 -0.048 - 4TET H70 170 3.390 4.001 0.333 - 4TET H71 171 3.571 3.840 0.161 - 4TET H72 172 3.288 3.836 0.097 - 4TET H73 173 3.187 3.934 0.212 - 4TET H74 174 3.273 3.792 0.271 - 4TET H75 175 3.521 3.687 -0.294 - 4TET H76 176 3.630 3.537 -0.148 - 5CAP C89 177 4.088 3.039 1.031 - 5CAP O9 178 4.145 3.073 0.908 - 5CAP H77 179 4.048 3.128 1.080 - 5CAP H78 180 4.164 3.003 1.102 - 5CAP H79 181 4.017 2.957 1.024 - 6CAP C90 182 3.637 4.153 0.617 - 6CAP C91 183 3.709 4.063 0.515 - 6CAP C92 184 3.791 3.965 0.594 - 6CAP C93 185 3.799 4.153 0.422 - 6CAP O10 186 3.601 4.006 0.443 - 6CAP C94 187 3.628 3.917 0.341 - 6CAP O11 188 3.736 3.858 0.322 - 6CAP H80 189 3.703 4.197 0.693 - 6CAP H81 190 3.566 4.095 0.676 - 6CAP H82 191 3.586 4.230 0.560 - 6CAP H83 192 3.834 3.887 0.529 - 6CAP H84 193 3.726 3.915 0.666 - 6CAP H85 194 3.864 4.023 0.650 - 6CAP H86 195 3.873 4.090 0.371 - 6CAP H87 196 3.737 4.198 0.344 - 6CAP H88 197 3.843 4.231 0.484 - 4.31982 4.31982 4.31982 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218000.0 - 197 - 1TET C1 1 4.350 2.834 0.726 - 1TET O1 2 4.266 2.858 0.810 - 1TET C2 3 4.299 2.807 0.587 - 1TET C3 4 4.396 2.790 0.482 - 1TET C4 5 4.341 2.775 0.354 - 1TET C5 6 4.202 2.771 0.325 - 1TET C6 7 4.156 2.744 0.184 - 1TET C7 8 4.055 2.822 0.119 - 1TET C8 9 4.018 2.784 -0.011 - 1TET C9 10 4.070 2.673 -0.078 - 1TET O2 11 4.016 2.642 -0.202 - 1TET C10 12 4.095 2.558 -0.293 - 1TET C11 13 4.182 2.607 -0.017 - 1TET C12 14 4.216 2.640 0.115 - 1TET C13 15 4.004 2.950 0.173 - 1TET C14 16 4.090 3.040 0.237 - 1TET C15 17 4.049 3.163 0.282 - 1TET C16 18 3.907 3.197 0.276 - 1TET C17 19 3.824 3.113 0.204 - 1TET C18 20 3.875 2.991 0.159 - 1TET C19 21 3.672 3.147 0.179 - 1TET N1 22 3.667 3.217 0.050 - 1TET C20 23 3.606 3.238 0.282 - 1TET C21 24 4.111 2.783 0.434 - 1TET C22 25 4.158 2.806 0.564 - 1TET H1 26 4.503 2.792 0.496 - 1TET H2 27 4.399 2.765 0.263 - 1TET H3 28 3.939 2.834 -0.065 - 1TET H4 29 4.197 2.592 -0.314 - 1TET H5 30 4.028 2.547 -0.379 - 1TET H6 31 4.100 2.456 -0.251 - 1TET H7 32 4.239 2.527 -0.062 - 1TET H8 33 4.286 2.577 0.169 - 1TET H9 34 4.196 3.016 0.245 - 1TET H10 35 4.127 3.220 0.330 - 1TET H11 36 3.871 3.289 0.323 - 1TET H12 37 3.805 2.923 0.111 - 1TET H13 38 3.611 3.056 0.186 - 1TET H14 39 3.714 3.307 0.047 - 1TET H15 40 3.510 3.271 0.240 - 1TET H16 41 3.665 3.328 0.302 - 1TET H17 42 3.591 3.179 0.373 - 1TET H18 43 4.006 2.784 0.409 - 1TET H19 44 4.094 2.824 0.650 - 2TET C23 45 3.600 3.179 -0.069 - 2TET O3 46 3.527 3.080 -0.054 - 2TET C24 47 3.614 3.253 -0.195 - 2TET C25 48 3.682 3.377 -0.206 - 2TET C26 49 3.678 3.453 -0.324 - 2TET C27 50 3.610 3.406 -0.433 - 2TET C28 51 3.609 3.491 -0.553 - 2TET C29 52 3.720 3.540 -0.626 - 2TET C30 53 3.694 3.622 -0.739 - 2TET C31 54 3.562 3.660 -0.781 - 2TET O4 55 3.534 3.747 -0.885 - 2TET C32 56 3.647 3.796 -0.963 - 2TET C33 57 3.457 3.600 -0.713 - 2TET C34 58 3.482 3.520 -0.598 - 2TET C35 59 3.857 3.502 -0.599 - 2TET C36 60 3.897 3.371 -0.564 - 2TET C37 61 4.021 3.330 -0.540 - 2TET C38 62 4.125 3.425 -0.558 - 2TET C39 63 4.100 3.557 -0.586 - 2TET C40 64 3.969 3.596 -0.606 - 2TET C41 65 4.219 3.652 -0.585 - 2TET N2 66 4.226 3.723 -0.459 - 2TET C42 67 4.202 3.767 -0.686 - 2TET C43 68 3.538 3.280 -0.424 - 2TET C44 69 3.541 3.211 -0.308 - 2TET H20 70 3.743 3.411 -0.123 - 2TET H21 71 3.733 3.546 -0.328 - 2TET H22 72 3.782 3.666 -0.785 - 2TET H23 73 3.610 3.879 -1.022 - 2TET H24 74 3.688 3.717 -1.027 - 2TET H25 75 3.717 3.848 -0.897 - 2TET H26 76 3.359 3.623 -0.753 - 2TET H27 77 3.392 3.485 -0.549 - 2TET H28 78 3.825 3.290 -0.567 - 2TET H29 79 4.040 3.229 -0.506 - 2TET H30 80 4.225 3.385 -0.543 - 2TET H31 81 3.950 3.703 -0.615 - 2TET H32 82 4.310 3.593 -0.598 - 2TET H33 83 4.139 3.732 -0.406 - 2TET H34 84 4.137 3.840 -0.637 - 2TET H35 85 4.153 3.734 -0.779 - 2TET H36 86 4.303 3.806 -0.702 - 2TET H37 87 3.485 3.237 -0.509 - 2TET H38 88 3.473 3.128 -0.295 - 3TET C45 89 4.340 3.764 -0.396 - 3TET O5 90 4.449 3.750 -0.451 - 3TET C46 91 4.329 3.835 -0.264 - 3TET C47 92 4.437 3.915 -0.209 - 3TET C48 93 4.428 3.981 -0.086 - 3TET C49 94 4.309 3.967 -0.013 - 3TET C50 95 4.296 4.031 0.119 - 3TET C51 96 4.247 3.969 0.236 - 3TET C52 97 4.222 4.047 0.346 - 3TET C53 98 4.249 4.185 0.352 - 3TET O6 99 4.237 4.254 0.471 - 3TET C54 100 4.311 4.372 0.484 - 3TET C55 101 4.291 4.242 0.235 - 3TET C56 102 4.316 4.173 0.120 - 3TET C57 103 4.212 3.829 0.239 - 3TET C58 104 4.301 3.731 0.194 - 3TET C59 105 4.247 3.596 0.193 - 3TET C60 106 4.119 3.566 0.231 - 3TET C61 107 4.036 3.660 0.282 - 3TET C62 108 4.080 3.790 0.296 - 3TET C63 109 3.899 3.632 0.340 - 3TET N3 110 3.800 3.692 0.250 - 3TET C64 111 3.884 3.679 0.480 - 3TET C65 112 4.203 3.890 -0.063 - 3TET C66 113 4.210 3.832 -0.189 - 3TET H39 114 4.529 3.921 -0.266 - 3TET H40 115 4.509 4.042 -0.048 - 3TET H41 116 4.190 3.989 0.432 - 3TET H42 117 4.314 4.397 0.590 - 3TET H43 118 4.259 4.450 0.428 - 3TET H44 119 4.410 4.363 0.439 - 3TET H45 120 4.327 4.345 0.227 - 3TET H46 121 4.357 4.230 0.038 - 3TET H47 122 4.401 3.746 0.154 - 3TET H48 123 4.312 3.516 0.162 - 3TET H49 124 4.085 3.462 0.231 - 3TET H50 125 4.021 3.872 0.335 - 3TET H51 126 3.884 3.524 0.337 - 3TET H52 127 3.779 3.791 0.257 - 3TET H53 128 3.901 3.786 0.491 - 3TET H54 129 3.964 3.625 0.533 - 3TET H55 130 3.787 3.650 0.520 - 3TET H56 131 4.110 3.876 -0.011 - 3TET H57 132 4.127 3.770 -0.224 - 4TET C67 133 3.744 3.633 0.136 - 4TET O7 134 3.758 3.510 0.125 - 4TET C68 135 3.690 3.708 0.022 - 4TET C69 136 3.596 3.656 -0.065 - 4TET C70 137 3.559 3.730 -0.176 - 4TET C71 138 3.602 3.862 -0.196 - 4TET C72 139 3.551 3.941 -0.311 - 4TET C73 140 3.539 4.085 -0.307 - 4TET C74 141 3.510 4.156 -0.428 - 4TET C75 142 3.465 4.086 -0.539 - 4TET O8 143 3.422 4.169 -0.646 - 4TET C76 144 3.363 4.097 -0.757 - 4TET C77 145 3.476 3.946 -0.547 - 4TET C78 146 3.516 3.881 -0.434 - 4TET C79 147 3.540 4.172 -0.182 - 4TET C80 148 3.610 4.293 -0.173 - 4TET C81 149 3.609 4.371 -0.064 - 4TET C82 150 3.550 4.330 0.054 - 4TET C83 151 3.490 4.201 0.058 - 4TET C84 152 3.482 4.127 -0.066 - 4TET C85 153 3.445 4.137 0.184 - 4TET N4 154 3.529 4.025 0.210 - 4TET C86 155 3.300 4.093 0.177 - 4TET C87 156 3.704 3.909 -0.117 - 4TET C88 157 3.748 3.837 -0.003 - 4TET H58 158 3.562 3.554 -0.054 - 4TET H59 159 3.474 3.697 -0.235 - 4TET H60 160 3.508 4.264 -0.429 - 4TET H61 161 3.273 4.045 -0.722 - 4TET H62 162 3.432 4.022 -0.799 - 4TET H63 163 3.346 4.170 -0.837 - 4TET H64 164 3.460 3.889 -0.637 - 4TET H65 165 3.540 3.775 -0.445 - 4TET H66 166 3.656 4.328 -0.265 - 4TET H67 167 3.668 4.463 -0.068 - 4TET H68 168 3.574 4.384 0.144 - 4TET H69 169 3.444 4.026 -0.063 - 4TET H70 170 3.451 4.215 0.261 - 4TET H71 171 3.531 3.945 0.148 - 4TET H72 172 3.277 4.028 0.093 - 4TET H73 173 3.239 4.183 0.169 - 4TET H74 174 3.263 4.048 0.270 - 4TET H75 175 3.737 4.010 -0.140 - 4TET H76 176 3.828 3.877 0.058 - 5CAP C89 177 4.526 2.857 0.884 - 5CAP O9 178 4.483 2.822 0.753 - 5CAP H77 179 4.634 2.869 0.886 - 5CAP H78 180 4.499 2.776 0.953 - 5CAP H79 181 4.479 2.946 0.928 - 6CAP C90 182 3.775 4.349 0.450 - 6CAP C91 183 3.788 4.206 0.400 - 6CAP C92 184 3.852 4.122 0.513 - 6CAP C93 185 3.879 4.213 0.278 - 6CAP O10 186 3.654 4.157 0.365 - 6CAP C94 187 3.642 4.043 0.290 - 6CAP O11 188 3.719 3.948 0.291 - 6CAP H80 189 3.728 4.346 0.549 - 6CAP H81 190 3.712 4.411 0.385 - 6CAP H82 191 3.870 4.403 0.460 - 6CAP H83 192 3.952 4.160 0.540 - 6CAP H84 193 3.854 4.019 0.476 - 6CAP H85 194 3.791 4.122 0.604 - 6CAP H86 195 3.974 4.266 0.287 - 6CAP H87 196 3.910 4.112 0.248 - 6CAP H88 197 3.819 4.248 0.194 - 4.32033 4.32033 4.32033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218200.0 - 197 - 1TET C1 1 4.119 3.170 0.806 - 1TET O1 2 4.026 3.245 0.838 - 1TET C2 3 4.151 3.149 0.666 - 1TET C3 4 4.229 3.043 0.618 - 1TET C4 5 4.259 3.023 0.483 - 1TET C5 6 4.205 3.107 0.385 - 1TET C6 7 4.240 3.088 0.247 - 1TET C7 8 4.143 3.056 0.148 - 1TET C8 9 4.188 3.051 0.013 - 1TET C9 10 4.326 3.076 -0.020 - 1TET O2 11 4.383 3.078 -0.144 - 1TET C10 12 4.303 3.022 -0.248 - 1TET C11 13 4.416 3.103 0.083 - 1TET C12 14 4.375 3.109 0.215 - 1TET C13 15 3.999 3.019 0.168 - 1TET C14 16 3.976 2.922 0.269 - 1TET C15 17 3.847 2.881 0.302 - 1TET C16 18 3.735 2.942 0.238 - 1TET C17 19 3.753 3.042 0.137 - 1TET C18 20 3.889 3.083 0.114 - 1TET C19 21 3.626 3.101 0.066 - 1TET N1 22 3.659 3.161 -0.064 - 1TET C20 23 3.563 3.209 0.150 - 1TET C21 24 4.116 3.203 0.429 - 1TET C22 25 4.098 3.235 0.568 - 1TET H1 26 4.250 2.963 0.688 - 1TET H2 27 4.326 2.941 0.461 - 1TET H3 28 4.116 3.021 -0.063 - 1TET H4 29 4.372 2.986 -0.325 - 1TET H5 30 4.240 3.097 -0.297 - 1TET H6 31 4.250 2.931 -0.218 - 1TET H7 32 4.519 3.122 0.056 - 1TET H8 33 4.443 3.138 0.295 - 1TET H9 34 4.053 2.869 0.324 - 1TET H10 35 3.841 2.798 0.371 - 1TET H11 36 3.631 2.916 0.249 - 1TET H12 37 3.905 3.159 0.038 - 1TET H13 38 3.551 3.023 0.054 - 1TET H14 39 3.706 3.250 -0.066 - 1TET H15 40 3.546 3.172 0.252 - 1TET H16 41 3.473 3.253 0.107 - 1TET H17 42 3.631 3.294 0.155 - 1TET H18 43 4.074 3.266 0.351 - 1TET H19 44 4.027 3.309 0.604 - 2TET C23 45 3.626 3.111 -0.188 - 2TET O3 46 3.600 2.993 -0.205 - 2TET C24 47 3.610 3.211 -0.292 - 2TET C25 48 3.656 3.343 -0.282 - 2TET C26 49 3.649 3.442 -0.379 - 2TET C27 50 3.600 3.404 -0.504 - 2TET C28 51 3.600 3.502 -0.614 - 2TET C29 52 3.713 3.567 -0.656 - 2TET C30 53 3.702 3.672 -0.761 - 2TET C31 54 3.581 3.700 -0.816 - 2TET O4 55 3.572 3.799 -0.910 - 2TET C32 56 3.446 3.850 -0.948 - 2TET C33 57 3.469 3.629 -0.772 - 2TET C34 58 3.478 3.538 -0.671 - 2TET C35 59 3.850 3.524 -0.615 - 2TET C36 60 3.883 3.389 -0.596 - 2TET C37 61 4.014 3.350 -0.576 - 2TET C38 62 4.117 3.446 -0.577 - 2TET C39 63 4.085 3.584 -0.600 - 2TET C40 64 3.948 3.617 -0.613 - 2TET C41 65 4.200 3.689 -0.602 - 2TET N2 66 4.199 3.754 -0.474 - 2TET C42 67 4.179 3.792 -0.714 - 2TET C43 68 3.549 3.272 -0.521 - 2TET C44 69 3.545 3.180 -0.415 - 2TET H20 70 3.699 3.379 -0.189 - 2TET H21 71 3.682 3.541 -0.350 - 2TET H22 72 3.783 3.720 -0.815 - 2TET H23 73 3.376 3.778 -0.992 - 2TET H24 74 3.465 3.937 -1.011 - 2TET H25 75 3.389 3.882 -0.860 - 2TET H26 76 3.369 3.650 -0.805 - 2TET H27 77 3.390 3.486 -0.632 - 2TET H28 78 3.815 3.304 -0.604 - 2TET H29 79 4.033 3.246 -0.549 - 2TET H30 80 4.219 3.413 -0.562 - 2TET H31 81 3.915 3.719 -0.627 - 2TET H32 82 4.293 3.633 -0.614 - 2TET H33 83 4.121 3.736 -0.411 - 2TET H34 84 4.100 3.863 -0.691 - 2TET H35 85 4.148 3.737 -0.803 - 2TET H36 86 4.273 3.846 -0.734 - 2TET H37 87 3.511 3.242 -0.618 - 2TET H38 88 3.508 3.081 -0.437 - 3TET C45 89 4.315 3.805 -0.416 - 3TET O5 90 4.412 3.827 -0.494 - 3TET C46 91 4.320 3.830 -0.275 - 3TET C47 92 4.209 3.830 -0.184 - 3TET C48 93 4.225 3.847 -0.049 - 3TET C49 94 4.348 3.878 0.008 - 3TET C50 95 4.360 3.900 0.153 - 3TET C51 96 4.315 3.804 0.243 - 3TET C52 97 4.318 3.834 0.381 - 3TET C53 98 4.360 3.962 0.426 - 3TET O6 99 4.360 3.986 0.563 - 3TET C54 100 4.380 4.122 0.600 - 3TET C55 101 4.406 4.055 0.333 - 3TET C56 102 4.404 4.022 0.196 - 3TET C57 103 4.259 3.671 0.213 - 3TET C58 104 4.330 3.572 0.142 - 3TET C59 105 4.262 3.456 0.106 - 3TET C60 106 4.127 3.423 0.153 - 3TET C61 107 4.057 3.524 0.221 - 3TET C62 108 4.128 3.644 0.251 - 3TET C63 109 3.917 3.496 0.270 - 3TET N3 110 3.828 3.579 0.189 - 3TET C64 111 3.892 3.544 0.411 - 3TET C65 112 4.460 3.880 -0.076 - 3TET C66 113 4.445 3.853 -0.212 - 3TET H39 114 4.107 3.819 -0.218 - 3TET H40 115 4.137 3.851 0.016 - 3TET H41 116 4.285 3.750 0.440 - 3TET H42 117 4.303 4.186 0.554 - 3TET H43 118 4.477 4.167 0.576 - 3TET H44 119 4.358 4.127 0.707 - 3TET H45 120 4.460 4.146 0.361 - 3TET H46 121 4.430 4.100 0.124 - 3TET H47 122 4.433 3.591 0.113 - 3TET H48 123 4.317 3.387 0.045 - 3TET H49 124 4.084 3.327 0.129 - 3TET H50 125 4.079 3.717 0.314 - 3TET H51 126 3.896 3.388 0.266 - 3TET H52 127 3.816 3.678 0.208 - 3TET H53 128 3.867 3.651 0.405 - 3TET H54 129 3.975 3.537 0.482 - 3TET H55 130 3.810 3.493 0.461 - 3TET H56 131 4.562 3.896 -0.040 - 3TET H57 132 4.541 3.846 -0.264 - 4TET C67 133 3.780 3.546 0.061 - 4TET O7 134 3.799 3.428 0.025 - 4TET C68 135 3.720 3.641 -0.034 - 4TET C69 136 3.777 3.773 -0.056 - 4TET C70 137 3.708 3.858 -0.142 - 4TET C71 138 3.593 3.821 -0.210 - 4TET C72 139 3.526 3.915 -0.308 - 4TET C73 140 3.499 4.049 -0.282 - 4TET C74 141 3.439 4.123 -0.383 - 4TET C75 142 3.397 4.071 -0.504 - 4TET O8 143 3.340 4.162 -0.595 - 4TET C76 144 3.275 4.106 -0.703 - 4TET C77 145 3.415 3.934 -0.530 - 4TET C78 146 3.487 3.862 -0.436 - 4TET C79 147 3.531 4.118 -0.149 - 4TET C80 148 3.594 4.238 -0.148 - 4TET C81 149 3.619 4.302 -0.028 - 4TET C82 150 3.587 4.237 0.095 - 4TET C83 151 3.522 4.115 0.094 - 4TET C84 152 3.487 4.057 -0.031 - 4TET C85 153 3.501 4.044 0.223 - 4TET N4 154 3.596 3.929 0.219 - 4TET C86 155 3.362 3.996 0.243 - 4TET C87 156 3.533 3.696 -0.183 - 4TET C88 157 3.601 3.607 -0.095 - 4TET H58 158 3.864 3.810 -0.004 - 4TET H59 159 3.745 3.956 -0.165 - 4TET H60 160 3.412 4.227 -0.362 - 4TET H61 161 3.194 4.039 -0.672 - 4TET H62 162 3.345 4.056 -0.770 - 4TET H63 163 3.223 4.187 -0.756 - 4TET H64 164 3.383 3.882 -0.621 - 4TET H65 165 3.514 3.759 -0.456 - 4TET H66 166 3.616 4.287 -0.243 - 4TET H67 167 3.665 4.400 -0.021 - 4TET H68 168 3.622 4.279 0.189 - 4TET H69 169 3.431 3.964 -0.040 - 4TET H70 170 3.510 4.113 0.308 - 4TET H71 171 3.599 3.867 0.139 - 4TET H72 172 3.343 3.910 0.178 - 4TET H73 173 3.293 4.077 0.217 - 4TET H74 174 3.337 3.971 0.347 - 4TET H75 175 3.443 3.659 -0.231 - 4TET H76 176 3.554 3.511 -0.076 - 5CAP C89 177 4.151 3.079 1.027 - 5CAP O9 178 4.195 3.095 0.894 - 5CAP H77 179 4.220 3.016 1.084 - 5CAP H78 180 4.059 3.020 1.021 - 5CAP H79 181 4.124 3.171 1.081 - 6CAP C90 182 3.894 4.222 0.445 - 6CAP C91 183 3.887 4.080 0.393 - 6CAP C92 184 3.918 3.989 0.517 - 6CAP C93 185 4.011 4.069 0.299 - 6CAP O10 186 3.756 4.061 0.335 - 6CAP C94 187 3.725 3.952 0.267 - 6CAP O11 188 3.795 3.856 0.249 - 6CAP H80 189 3.815 4.215 0.521 - 6CAP H81 190 3.866 4.296 0.368 - 6CAP H82 191 3.990 4.247 0.492 - 6CAP H83 192 3.918 3.881 0.495 - 6CAP H84 193 3.847 4.004 0.599 - 6CAP H85 194 4.019 4.011 0.552 - 6CAP H86 195 3.997 4.130 0.210 - 6CAP H87 196 4.102 4.113 0.342 - 6CAP H88 197 4.024 3.964 0.271 - 4.30761 4.30761 4.30761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218400.0 - 197 - 1TET C1 1 4.199 2.801 0.702 - 1TET O1 2 4.098 2.777 0.768 - 1TET C2 3 4.184 2.813 0.554 - 1TET C3 4 4.299 2.818 0.478 - 1TET C4 5 4.285 2.827 0.341 - 1TET C5 6 4.161 2.844 0.285 - 1TET C6 7 4.155 2.860 0.137 - 1TET C7 8 4.064 2.953 0.076 - 1TET C8 9 4.056 2.959 -0.063 - 1TET C9 10 4.127 2.873 -0.150 - 1TET O2 11 4.106 2.896 -0.285 - 1TET C10 12 4.179 2.802 -0.368 - 1TET C11 13 4.216 2.775 -0.086 - 1TET C12 14 4.228 2.771 0.054 - 1TET C13 15 3.998 3.057 0.144 - 1TET C14 16 4.061 3.141 0.233 - 1TET C15 17 3.987 3.234 0.308 - 1TET C16 18 3.852 3.256 0.277 - 1TET C17 19 3.783 3.170 0.188 - 1TET C18 20 3.858 3.074 0.118 - 1TET C19 21 3.632 3.176 0.174 - 1TET N1 22 3.606 3.278 0.068 - 1TET C20 23 3.560 3.239 0.295 - 1TET C21 24 4.046 2.847 0.361 - 1TET C22 25 4.058 2.839 0.497 - 1TET H1 26 4.394 2.800 0.524 - 1TET H2 27 4.376 2.826 0.282 - 1TET H3 28 3.995 3.038 -0.105 - 1TET H4 29 4.288 2.809 -0.351 - 1TET H5 30 4.167 2.822 -0.475 - 1TET H6 31 4.149 2.698 -0.357 - 1TET H7 32 4.275 2.700 -0.138 - 1TET H8 33 4.301 2.707 0.101 - 1TET H9 34 4.169 3.138 0.243 - 1TET H10 35 4.040 3.303 0.373 - 1TET H11 36 3.800 3.330 0.337 - 1TET H12 37 3.809 3.017 0.039 - 1TET H13 38 3.597 3.075 0.156 - 1TET H14 39 3.679 3.350 0.064 - 1TET H15 40 3.585 3.345 0.284 - 1TET H16 41 3.599 3.197 0.388 - 1TET H17 42 3.451 3.226 0.286 - 1TET H18 43 3.948 2.861 0.317 - 1TET H19 44 3.969 2.850 0.558 - 2TET C23 45 3.538 3.243 -0.052 - 2TET O3 46 3.446 3.158 -0.038 - 2TET C24 47 3.573 3.303 -0.181 - 2TET C25 48 3.669 3.403 -0.193 - 2TET C26 49 3.698 3.463 -0.314 - 2TET C27 50 3.629 3.425 -0.428 - 2TET C28 51 3.652 3.496 -0.553 - 2TET C29 52 3.771 3.510 -0.629 - 2TET C30 53 3.770 3.586 -0.746 - 2TET C31 54 3.653 3.655 -0.789 - 2TET O4 55 3.641 3.727 -0.911 - 2TET C32 56 3.754 3.725 -0.995 - 2TET C33 57 3.537 3.631 -0.721 - 2TET C34 58 3.537 3.552 -0.604 - 2TET C35 59 3.895 3.438 -0.590 - 2TET C36 60 3.894 3.304 -0.554 - 2TET C37 61 4.011 3.235 -0.527 - 2TET C38 62 4.135 3.307 -0.522 - 2TET C39 63 4.137 3.447 -0.553 - 2TET C40 64 4.019 3.506 -0.596 - 2TET C41 65 4.269 3.516 -0.558 - 2TET N2 66 4.278 3.612 -0.453 - 2TET C42 67 4.288 3.589 -0.693 - 2TET C43 68 3.527 3.331 -0.420 - 2TET C44 69 3.503 3.262 -0.302 - 2TET H20 70 3.733 3.431 -0.111 - 2TET H21 71 3.767 3.546 -0.320 - 2TET H22 72 3.862 3.598 -0.801 - 2TET H23 73 3.722 3.768 -1.090 - 2TET H24 74 3.794 3.623 -1.010 - 2TET H25 75 3.826 3.794 -0.950 - 2TET H26 76 3.445 3.668 -0.765 - 2TET H27 77 3.444 3.553 -0.548 - 2TET H28 78 3.805 3.242 -0.547 - 2TET H29 79 4.005 3.133 -0.491 - 2TET H30 80 4.222 3.255 -0.485 - 2TET H31 81 4.014 3.609 -0.629 - 2TET H32 82 4.350 3.443 -0.546 - 2TET H33 83 4.188 3.641 -0.414 - 2TET H34 84 4.306 3.511 -0.768 - 2TET H35 85 4.369 3.662 -0.689 - 2TET H36 86 4.200 3.643 -0.727 - 2TET H37 87 3.470 3.311 -0.511 - 2TET H38 88 3.428 3.185 -0.287 - 3TET C45 89 4.390 3.664 -0.402 - 3TET O5 90 4.496 3.626 -0.451 - 3TET C46 91 4.384 3.750 -0.278 - 3TET C47 92 4.502 3.809 -0.229 - 3TET C48 93 4.498 3.900 -0.119 - 3TET C49 94 4.378 3.925 -0.057 - 3TET C50 95 4.363 4.015 0.063 - 3TET C51 96 4.300 3.967 0.183 - 3TET C52 97 4.280 4.062 0.284 - 3TET C53 98 4.306 4.202 0.267 - 3TET O6 99 4.268 4.284 0.370 - 3TET C54 100 4.262 4.428 0.348 - 3TET C55 101 4.367 4.242 0.149 - 3TET C56 102 4.401 4.147 0.050 - 3TET C57 103 4.269 3.825 0.204 - 3TET C58 104 4.365 3.719 0.187 - 3TET C59 105 4.329 3.585 0.208 - 3TET C60 106 4.203 3.560 0.245 - 3TET C61 107 4.108 3.658 0.273 - 3TET C62 108 4.142 3.789 0.248 - 3TET C63 109 3.968 3.623 0.305 - 3TET N3 110 3.880 3.691 0.211 - 3TET C64 111 3.930 3.661 0.448 - 3TET C65 112 4.261 3.866 -0.100 - 3TET C66 113 4.260 3.782 -0.213 - 3TET H39 114 4.603 3.790 -0.264 - 3TET H40 115 4.590 3.948 -0.086 - 3TET H41 116 4.235 4.030 0.376 - 3TET H42 117 4.200 4.480 0.422 - 3TET H43 118 4.219 4.457 0.252 - 3TET H44 119 4.358 4.481 0.356 - 3TET H45 120 4.388 4.346 0.124 - 3TET H46 121 4.430 4.183 -0.047 - 3TET H47 122 4.465 3.744 0.154 - 3TET H48 123 4.398 3.505 0.184 - 3TET H49 124 4.171 3.456 0.248 - 3TET H50 125 4.072 3.867 0.277 - 3TET H51 126 3.951 3.516 0.287 - 3TET H52 127 3.870 3.792 0.221 - 3TET H53 128 4.002 3.620 0.518 - 3TET H54 129 3.833 3.626 0.484 - 3TET H55 130 3.924 3.770 0.454 - 3TET H56 131 4.165 3.885 -0.052 - 3TET H57 132 4.167 3.742 -0.251 - 4TET C67 133 3.784 3.632 0.129 - 4TET O7 134 3.777 3.509 0.132 - 4TET C68 135 3.693 3.717 0.044 - 4TET C69 136 3.569 3.666 -0.002 - 4TET C70 137 3.489 3.739 -0.097 - 4TET C71 138 3.535 3.857 -0.154 - 4TET C72 139 3.456 3.907 -0.272 - 4TET C73 140 3.443 4.046 -0.294 - 4TET C74 141 3.377 4.094 -0.404 - 4TET C75 142 3.321 4.013 -0.502 - 4TET O8 143 3.260 4.054 -0.621 - 4TET C76 144 3.219 4.190 -0.628 - 4TET C77 145 3.347 3.877 -0.492 - 4TET C78 146 3.410 3.824 -0.372 - 4TET C79 147 3.482 4.150 -0.187 - 4TET C80 148 3.557 4.266 -0.221 - 4TET C81 149 3.605 4.356 -0.124 - 4TET C82 150 3.585 4.331 0.012 - 4TET C83 151 3.516 4.212 0.048 - 4TET C84 152 3.458 4.129 -0.051 - 4TET C85 153 3.511 4.168 0.193 - 4TET N4 154 3.604 4.059 0.213 - 4TET C86 155 3.378 4.120 0.246 - 4TET C87 156 3.663 3.899 -0.116 - 4TET C88 157 3.735 3.834 -0.017 - 4TET H58 158 3.530 3.571 0.032 - 4TET H59 159 3.392 3.699 -0.125 - 4TET H60 160 3.376 4.202 -0.411 - 4TET H61 161 3.172 4.219 -0.534 - 4TET H62 162 3.148 4.214 -0.708 - 4TET H63 163 3.309 4.251 -0.643 - 4TET H64 164 3.312 3.818 -0.577 - 4TET H65 165 3.429 3.717 -0.361 - 4TET H66 166 3.588 4.279 -0.324 - 4TET H67 167 3.651 4.453 -0.146 - 4TET H68 168 3.635 4.393 0.085 - 4TET H69 169 3.401 4.042 -0.023 - 4TET H70 170 3.548 4.256 0.245 - 4TET H71 171 3.599 3.977 0.151 - 4TET H72 172 3.393 4.092 0.350 - 4TET H73 173 3.346 4.030 0.193 - 4TET H74 174 3.300 4.195 0.230 - 4TET H75 175 3.703 3.984 -0.170 - 4TET H76 176 3.832 3.875 0.010 - 5CAP C89 177 4.340 2.770 0.885 - 5CAP O9 178 4.331 2.798 0.751 - 5CAP H77 179 4.311 2.667 0.908 - 5CAP H78 180 4.275 2.841 0.938 - 5CAP H79 181 4.443 2.786 0.915 - 6CAP C90 182 3.745 4.283 0.568 - 6CAP C91 183 3.783 4.147 0.513 - 6CAP C92 184 3.775 4.044 0.626 - 6CAP C93 185 3.925 4.160 0.457 - 6CAP O10 186 3.685 4.134 0.414 - 6CAP C94 187 3.679 4.039 0.325 - 6CAP O11 188 3.743 3.935 0.327 - 6CAP H80 189 3.649 4.280 0.621 - 6CAP H81 190 3.739 4.352 0.484 - 6CAP H82 191 3.825 4.303 0.641 - 6CAP H83 192 3.857 4.060 0.697 - 6CAP H84 193 3.779 3.939 0.597 - 6CAP H85 194 3.683 4.066 0.681 - 6CAP H86 195 3.994 4.177 0.541 - 6CAP H87 196 3.960 4.067 0.411 - 6CAP H88 197 3.931 4.241 0.384 - 4.32814 4.32814 4.32814 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218600.0 - 197 - 1TET C1 1 3.883 3.028 0.712 - 1TET O1 2 3.889 3.110 0.803 - 1TET C2 3 3.959 3.050 0.588 - 1TET C3 4 3.987 2.947 0.499 - 1TET C4 5 4.082 2.959 0.392 - 1TET C5 6 4.131 3.085 0.361 - 1TET C6 7 4.228 3.106 0.249 - 1TET C7 8 4.197 3.065 0.112 - 1TET C8 9 4.300 3.073 0.022 - 1TET C9 10 4.429 3.127 0.048 - 1TET O2 11 4.528 3.130 -0.044 - 1TET C10 12 4.609 3.254 -0.053 - 1TET C11 13 4.458 3.162 0.182 - 1TET C12 14 4.360 3.151 0.278 - 1TET C13 15 4.069 2.999 0.073 - 1TET C14 16 4.072 2.881 -0.008 - 1TET C15 17 3.948 2.828 -0.056 - 1TET C16 18 3.826 2.891 -0.020 - 1TET C17 19 3.831 3.002 0.069 - 1TET C18 20 3.949 3.058 0.107 - 1TET C19 21 3.704 3.068 0.103 - 1TET N1 22 3.668 3.159 -0.005 - 1TET C20 23 3.691 3.136 0.237 - 1TET C21 24 4.088 3.193 0.438 - 1TET C22 25 4.009 3.177 0.552 - 1TET H1 26 3.955 2.849 0.534 - 1TET H2 27 4.105 2.869 0.335 - 1TET H3 28 4.285 3.044 -0.082 - 1TET H4 29 4.564 3.339 -0.002 - 1TET H5 30 4.640 3.264 -0.157 - 1TET H6 31 4.701 3.242 0.004 - 1TET H7 32 4.552 3.202 0.219 - 1TET H8 33 4.378 3.175 0.382 - 1TET H9 34 4.167 2.833 -0.029 - 1TET H10 35 3.941 2.732 -0.107 - 1TET H11 36 3.736 2.851 -0.065 - 1TET H12 37 3.953 3.151 0.164 - 1TET H13 38 3.629 2.989 0.106 - 1TET H14 39 3.692 3.258 0.007 - 1TET H15 40 3.716 3.072 0.321 - 1TET H16 41 3.589 3.176 0.247 - 1TET H17 42 3.754 3.225 0.252 - 1TET H18 43 4.119 3.296 0.426 - 1TET H19 44 3.981 3.260 0.616 - 2TET C23 45 3.594 3.122 -0.114 - 2TET O3 46 3.536 3.011 -0.117 - 2TET C24 47 3.587 3.205 -0.233 - 2TET C25 48 3.663 3.325 -0.238 - 2TET C26 49 3.660 3.405 -0.352 - 2TET C27 50 3.573 3.372 -0.457 - 2TET C28 51 3.576 3.466 -0.569 - 2TET C29 52 3.693 3.501 -0.642 - 2TET C30 53 3.673 3.595 -0.742 - 2TET C31 54 3.550 3.655 -0.771 - 2TET O4 55 3.549 3.740 -0.876 - 2TET C32 56 3.428 3.810 -0.907 - 2TET C33 57 3.439 3.604 -0.708 - 2TET C34 58 3.453 3.512 -0.606 - 2TET C35 59 3.826 3.448 -0.616 - 2TET C36 60 3.850 3.309 -0.615 - 2TET C37 61 3.978 3.260 -0.609 - 2TET C38 62 4.086 3.351 -0.600 - 2TET C39 63 4.062 3.487 -0.595 - 2TET C40 64 3.935 3.539 -0.605 - 2TET C41 65 4.190 3.574 -0.604 - 2TET N2 66 4.171 3.660 -0.493 - 2TET C42 67 4.200 3.639 -0.739 - 2TET C43 68 3.487 3.261 -0.452 - 2TET C44 69 3.497 3.177 -0.335 - 2TET H20 70 3.731 3.351 -0.158 - 2TET H21 71 3.713 3.499 -0.355 - 2TET H22 72 3.754 3.623 -0.809 - 2TET H23 73 3.403 3.882 -0.828 - 2TET H24 74 3.339 3.748 -0.922 - 2TET H25 75 3.444 3.861 -1.002 - 2TET H26 76 3.336 3.629 -0.727 - 2TET H27 77 3.363 3.493 -0.550 - 2TET H28 78 3.774 3.234 -0.634 - 2TET H29 79 3.983 3.153 -0.621 - 2TET H30 80 4.188 3.314 -0.599 - 2TET H31 81 3.913 3.644 -0.622 - 2TET H32 82 4.278 3.513 -0.583 - 2TET H33 83 4.080 3.671 -0.449 - 2TET H34 84 4.224 3.559 -0.810 - 2TET H35 85 4.287 3.704 -0.745 - 2TET H36 86 4.111 3.693 -0.774 - 2TET H37 87 3.414 3.242 -0.531 - 2TET H38 88 3.429 3.093 -0.328 - 3TET C45 89 4.280 3.727 -0.437 - 3TET O5 90 4.382 3.721 -0.498 - 3TET C46 91 4.277 3.799 -0.309 - 3TET C47 92 4.180 3.773 -0.213 - 3TET C48 93 4.182 3.817 -0.074 - 3TET C49 94 4.292 3.900 -0.041 - 3TET C50 95 4.305 3.957 0.099 - 3TET C51 96 4.282 3.878 0.215 - 3TET C52 97 4.310 3.934 0.341 - 3TET C53 98 4.367 4.059 0.363 - 3TET O6 99 4.396 4.119 0.485 - 3TET C54 100 4.395 4.027 0.601 - 3TET C55 101 4.376 4.140 0.247 - 3TET C56 102 4.351 4.091 0.117 - 3TET C57 103 4.245 3.736 0.208 - 3TET C58 104 4.332 3.645 0.156 - 3TET C59 105 4.297 3.509 0.144 - 3TET C60 106 4.171 3.469 0.189 - 3TET C61 107 4.078 3.558 0.239 - 3TET C62 108 4.119 3.692 0.252 - 3TET C63 109 3.937 3.519 0.276 - 3TET N3 110 3.845 3.600 0.200 - 3TET C64 111 3.922 3.542 0.428 - 3TET C65 112 4.381 3.942 -0.145 - 3TET C66 113 4.375 3.890 -0.273 - 3TET H39 114 4.103 3.701 -0.234 - 3TET H40 115 4.108 3.774 -0.007 - 3TET H41 116 4.294 3.872 0.427 - 3TET H42 117 4.439 4.070 0.692 - 3TET H43 118 4.448 3.933 0.584 - 3TET H44 119 4.294 4.002 0.631 - 3TET H45 120 4.412 4.241 0.262 - 3TET H46 121 4.367 4.158 0.032 - 3TET H47 122 4.428 3.685 0.125 - 3TET H48 123 4.369 3.437 0.107 - 3TET H49 124 4.149 3.363 0.181 - 3TET H50 125 4.042 3.761 0.286 - 3TET H51 126 3.916 3.413 0.260 - 3TET H52 127 3.851 3.700 0.222 - 3TET H53 128 3.939 3.644 0.463 - 3TET H54 129 3.997 3.479 0.476 - 3TET H55 130 3.820 3.514 0.457 - 3TET H56 131 4.462 4.012 -0.126 - 3TET H57 132 4.445 3.922 -0.351 - 4TET C67 133 3.765 3.560 0.093 - 4TET O7 134 3.761 3.439 0.073 - 4TET C68 135 3.711 3.659 -0.003 - 4TET C69 136 3.769 3.786 -0.023 - 4TET C70 137 3.707 3.884 -0.107 - 4TET C71 138 3.598 3.848 -0.185 - 4TET C72 139 3.539 3.952 -0.281 - 4TET C73 140 3.527 4.087 -0.251 - 4TET C74 141 3.479 4.176 -0.347 - 4TET C75 142 3.438 4.132 -0.473 - 4TET O8 143 3.395 4.211 -0.575 - 4TET C76 144 3.348 4.339 -0.542 - 4TET C77 145 3.459 3.998 -0.500 - 4TET C78 146 3.501 3.910 -0.405 - 4TET C79 147 3.560 4.147 -0.120 - 4TET C80 148 3.638 4.268 -0.113 - 4TET C81 149 3.666 4.332 0.015 - 4TET C82 150 3.622 4.268 0.135 - 4TET C83 151 3.554 4.145 0.130 - 4TET C84 152 3.524 4.093 0.002 - 4TET C85 153 3.511 4.072 0.257 - 4TET N4 154 3.598 3.964 0.270 - 4TET C86 155 3.370 4.032 0.254 - 4TET C87 156 3.540 3.723 -0.169 - 4TET C88 157 3.593 3.629 -0.076 - 4TET H58 158 3.853 3.823 0.036 - 4TET H59 159 3.747 3.984 -0.123 - 4TET H60 160 3.459 4.279 -0.326 - 4TET H61 161 3.432 4.400 -0.508 - 4TET H62 162 3.284 4.329 -0.454 - 4TET H63 163 3.289 4.385 -0.621 - 4TET H64 164 3.425 3.954 -0.593 - 4TET H65 165 3.525 3.806 -0.429 - 4TET H66 166 3.670 4.316 -0.204 - 4TET H67 167 3.727 4.422 0.020 - 4TET H68 168 3.644 4.308 0.234 - 4TET H69 169 3.474 3.997 -0.005 - 4TET H70 170 3.526 4.137 0.344 - 4TET H71 171 3.565 3.878 0.226 - 4TET H72 172 3.350 3.964 0.338 - 4TET H73 173 3.338 3.979 0.164 - 4TET H74 174 3.313 4.122 0.273 - 4TET H75 175 3.445 3.704 -0.218 - 4TET H76 176 3.540 3.535 -0.072 - 5CAP C89 177 3.785 2.860 0.846 - 5CAP O9 178 3.805 2.913 0.716 - 5CAP H77 179 3.869 2.802 0.884 - 5CAP H78 180 3.705 2.786 0.841 - 5CAP H79 181 3.761 2.927 0.930 - 6CAP C90 182 3.923 4.273 0.410 - 6CAP C91 183 3.920 4.128 0.357 - 6CAP C92 184 3.993 4.042 0.473 - 6CAP C93 185 3.991 4.115 0.219 - 6CAP O10 186 3.778 4.104 0.340 - 6CAP C94 187 3.734 3.982 0.306 - 6CAP O11 188 3.799 3.879 0.286 - 6CAP H80 189 3.858 4.291 0.497 - 6CAP H81 190 3.885 4.335 0.329 - 6CAP H82 191 4.028 4.297 0.428 - 6CAP H83 192 4.005 3.936 0.447 - 6CAP H84 193 3.935 4.045 0.565 - 6CAP H85 194 4.094 4.079 0.491 - 6CAP H86 195 3.936 4.178 0.148 - 6CAP H87 196 4.095 4.147 0.223 - 6CAP H88 197 3.991 4.009 0.190 - 4.31822 4.31822 4.31822 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218800.0 - 197 - 1TET C1 1 3.863 3.027 0.702 - 1TET O1 2 3.843 3.121 0.776 - 1TET C2 3 3.957 3.046 0.597 - 1TET C3 4 3.979 2.941 0.501 - 1TET C4 5 4.068 2.953 0.395 - 1TET C5 6 4.137 3.072 0.378 - 1TET C6 7 4.245 3.083 0.277 - 1TET C7 8 4.226 3.050 0.141 - 1TET C8 9 4.335 3.062 0.048 - 1TET C9 10 4.454 3.124 0.086 - 1TET O2 11 4.547 3.146 -0.015 - 1TET C10 12 4.665 3.224 0.004 - 1TET C11 13 4.471 3.166 0.221 - 1TET C12 14 4.373 3.132 0.314 - 1TET C13 15 4.094 2.989 0.086 - 1TET C14 16 4.086 2.871 0.005 - 1TET C15 17 3.964 2.828 -0.054 - 1TET C16 18 3.844 2.895 -0.019 - 1TET C17 19 3.846 3.008 0.063 - 1TET C18 20 3.972 3.057 0.113 - 1TET C19 21 3.709 3.072 0.099 - 1TET N1 22 3.693 3.165 -0.012 - 1TET C20 23 3.692 3.137 0.237 - 1TET C21 24 4.106 3.183 0.464 - 1TET C22 25 4.021 3.171 0.572 - 1TET H1 26 3.923 2.851 0.526 - 1TET H2 27 4.076 2.867 0.330 - 1TET H3 28 4.326 3.026 -0.053 - 1TET H4 29 4.747 3.213 -0.067 - 1TET H5 30 4.716 3.208 0.099 - 1TET H6 31 4.629 3.327 0.016 - 1TET H7 32 4.564 3.210 0.252 - 1TET H8 33 4.389 3.167 0.415 - 1TET H9 34 4.172 2.812 -0.023 - 1TET H10 35 3.958 2.746 -0.125 - 1TET H11 36 3.751 2.863 -0.065 - 1TET H12 37 3.974 3.149 0.169 - 1TET H13 38 3.633 2.993 0.099 - 1TET H14 39 3.725 3.261 -0.011 - 1TET H15 40 3.718 3.058 0.309 - 1TET H16 41 3.584 3.158 0.247 - 1TET H17 42 3.750 3.229 0.245 - 1TET H18 43 4.162 3.275 0.466 - 1TET H19 44 4.005 3.258 0.634 - 2TET C23 45 3.599 3.137 -0.118 - 2TET O3 46 3.537 3.034 -0.113 - 2TET C24 47 3.584 3.233 -0.227 - 2TET C25 48 3.685 3.327 -0.250 - 2TET C26 49 3.668 3.412 -0.361 - 2TET C27 50 3.557 3.405 -0.445 - 2TET C28 51 3.531 3.506 -0.549 - 2TET C29 52 3.636 3.543 -0.637 - 2TET C30 53 3.605 3.645 -0.733 - 2TET C31 54 3.480 3.709 -0.739 - 2TET O4 55 3.468 3.808 -0.835 - 2TET C32 56 3.343 3.882 -0.840 - 2TET C33 57 3.377 3.664 -0.652 - 2TET C34 58 3.403 3.565 -0.552 - 2TET C35 59 3.768 3.485 -0.644 - 2TET C36 60 3.786 3.349 -0.655 - 2TET C37 61 3.918 3.294 -0.669 - 2TET C38 62 4.036 3.375 -0.672 - 2TET C39 63 4.014 3.514 -0.653 - 2TET C40 64 3.883 3.564 -0.642 - 2TET C41 65 4.135 3.606 -0.647 - 2TET N2 66 4.161 3.650 -0.512 - 2TET C42 67 4.113 3.727 -0.733 - 2TET C43 68 3.461 3.305 -0.421 - 2TET C44 69 3.477 3.220 -0.318 - 2TET H20 70 3.773 3.332 -0.186 - 2TET H21 71 3.745 3.488 -0.370 - 2TET H22 72 3.676 3.681 -0.806 - 2TET H23 73 3.257 3.815 -0.850 - 2TET H24 74 3.343 3.941 -0.932 - 2TET H25 75 3.331 3.949 -0.755 - 2TET H26 76 3.275 3.702 -0.656 - 2TET H27 77 3.325 3.533 -0.484 - 2TET H28 78 3.697 3.287 -0.663 - 2TET H29 79 3.921 3.186 -0.681 - 2TET H30 80 4.131 3.331 -0.700 - 2TET H31 81 3.870 3.667 -0.612 - 2TET H32 82 4.221 3.550 -0.686 - 2TET H33 83 4.081 3.657 -0.451 - 2TET H34 84 4.080 3.687 -0.830 - 2TET H35 85 4.211 3.776 -0.742 - 2TET H36 86 4.035 3.794 -0.698 - 2TET H37 87 3.375 3.297 -0.487 - 2TET H38 88 3.402 3.142 -0.309 - 3TET C45 89 4.284 3.689 -0.458 - 3TET O5 90 4.377 3.669 -0.530 - 3TET C46 91 4.292 3.755 -0.323 - 3TET C47 92 4.177 3.784 -0.244 - 3TET C48 93 4.189 3.830 -0.115 - 3TET C49 94 4.314 3.861 -0.064 - 3TET C50 95 4.325 3.922 0.069 - 3TET C51 96 4.289 3.852 0.186 - 3TET C52 97 4.298 3.916 0.312 - 3TET C53 98 4.355 4.042 0.324 - 3TET O6 99 4.370 4.090 0.453 - 3TET C54 100 4.416 4.222 0.474 - 3TET C55 101 4.383 4.116 0.204 - 3TET C56 102 4.363 4.060 0.080 - 3TET C57 103 4.252 3.712 0.182 - 3TET C58 104 4.347 3.620 0.161 - 3TET C59 105 4.314 3.485 0.146 - 3TET C60 106 4.178 3.446 0.167 - 3TET C61 107 4.083 3.542 0.214 - 3TET C62 108 4.120 3.676 0.225 - 3TET C63 109 3.944 3.500 0.236 - 3TET N3 110 3.862 3.587 0.168 - 3TET C64 111 3.919 3.510 0.384 - 3TET C65 112 4.433 3.839 -0.142 - 3TET C66 113 4.418 3.787 -0.271 - 3TET H39 114 4.079 3.764 -0.285 - 3TET H40 115 4.103 3.849 -0.050 - 3TET H41 116 4.270 3.869 0.406 - 3TET H42 117 4.361 4.288 0.406 - 3TET H43 118 4.526 4.221 0.474 - 3TET H44 119 4.381 4.267 0.567 - 3TET H45 120 4.426 4.216 0.211 - 3TET H46 121 4.398 4.119 -0.004 - 3TET H47 122 4.450 3.651 0.145 - 3TET H48 123 4.384 3.407 0.119 - 3TET H49 124 4.149 3.342 0.155 - 3TET H50 125 4.054 3.752 0.266 - 3TET H51 126 3.934 3.397 0.202 - 3TET H52 127 3.853 3.680 0.209 - 3TET H53 128 3.936 3.613 0.420 - 3TET H54 129 3.984 3.444 0.442 - 3TET H55 130 3.817 3.477 0.402 - 3TET H56 131 4.532 3.869 -0.110 - 3TET H57 132 4.509 3.773 -0.329 - 4TET C67 133 3.780 3.552 0.066 - 4TET O7 134 3.749 3.434 0.046 - 4TET C68 135 3.729 3.661 -0.020 - 4TET C69 136 3.802 3.778 -0.026 - 4TET C70 137 3.766 3.877 -0.115 - 4TET C71 138 3.650 3.862 -0.197 - 4TET C72 139 3.609 3.966 -0.293 - 4TET C73 140 3.604 4.106 -0.262 - 4TET C74 141 3.580 4.204 -0.371 - 4TET C75 142 3.554 4.157 -0.499 - 4TET O8 143 3.530 4.264 -0.589 - 4TET C76 144 3.521 4.227 -0.725 - 4TET C77 145 3.561 4.018 -0.524 - 4TET C78 146 3.584 3.922 -0.425 - 4TET C79 147 3.610 4.158 -0.120 - 4TET C80 148 3.655 4.292 -0.091 - 4TET C81 149 3.651 4.343 0.043 - 4TET C82 150 3.615 4.257 0.145 - 4TET C83 151 3.564 4.132 0.122 - 4TET C84 152 3.562 4.081 -0.007 - 4TET C85 153 3.517 4.040 0.237 - 4TET N4 154 3.621 3.931 0.241 - 4TET C86 155 3.372 3.996 0.217 - 4TET C87 156 3.585 3.740 -0.198 - 4TET C88 157 3.624 3.646 -0.106 - 4TET H58 158 3.897 3.787 0.025 - 4TET H59 159 3.820 3.970 -0.124 - 4TET H60 160 3.559 4.308 -0.348 - 4TET H61 161 3.450 4.147 -0.745 - 4TET H62 162 3.619 4.198 -0.765 - 4TET H63 163 3.479 4.309 -0.783 - 4TET H64 164 3.543 3.990 -0.627 - 4TET H65 165 3.576 3.824 -0.470 - 4TET H66 166 3.684 4.365 -0.165 - 4TET H67 167 3.691 4.437 0.079 - 4TET H68 168 3.613 4.290 0.247 - 4TET H69 169 3.527 3.979 -0.013 - 4TET H70 170 3.510 4.091 0.334 - 4TET H71 171 3.634 3.871 0.161 - 4TET H72 172 3.308 4.083 0.205 - 4TET H73 173 3.340 3.939 0.306 - 4TET H74 174 3.366 3.928 0.131 - 4TET H75 175 3.500 3.714 -0.260 - 4TET H76 176 3.576 3.549 -0.107 - 5CAP C89 177 3.750 2.883 0.847 - 5CAP O9 178 3.790 2.911 0.710 - 5CAP H77 179 3.689 2.792 0.852 - 5CAP H78 180 3.688 2.964 0.887 - 5CAP H79 181 3.837 2.875 0.914 - 6CAP C90 182 3.793 4.166 0.610 - 6CAP C91 183 3.843 4.074 0.506 - 6CAP C92 184 3.886 3.945 0.578 - 6CAP C93 185 3.955 4.132 0.417 - 6CAP O10 186 3.733 4.031 0.419 - 6CAP C94 187 3.737 3.944 0.317 - 6CAP O11 188 3.820 3.856 0.297 - 6CAP H80 189 3.713 4.121 0.668 - 6CAP H81 190 3.750 4.257 0.565 - 6CAP H82 191 3.874 4.200 0.676 - 6CAP H83 192 3.800 3.888 0.615 - 6CAP H84 193 3.947 3.961 0.667 - 6CAP H85 194 3.945 3.888 0.506 - 6CAP H86 195 4.035 4.160 0.485 - 6CAP H87 196 3.995 4.057 0.349 - 6CAP H88 197 3.923 4.219 0.360 - 4.30654 4.30654 4.30654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 219000.0 - 197 - 1TET C1 1 4.268 2.764 0.760 - 1TET O1 2 4.177 2.764 0.843 - 1TET C2 3 4.241 2.776 0.614 - 1TET C3 4 4.342 2.753 0.513 - 1TET C4 5 4.316 2.748 0.376 - 1TET C5 6 4.182 2.773 0.332 - 1TET C6 7 4.145 2.761 0.184 - 1TET C7 8 4.059 2.849 0.112 - 1TET C8 9 4.033 2.828 -0.029 - 1TET C9 10 4.091 2.714 -0.086 - 1TET O2 11 4.075 2.704 -0.220 - 1TET C10 12 4.045 2.577 -0.283 - 1TET C11 13 4.169 2.627 -0.022 - 1TET C12 14 4.198 2.652 0.112 - 1TET C13 15 4.001 2.971 0.176 - 1TET C14 16 4.075 3.059 0.255 - 1TET C15 17 4.013 3.162 0.325 - 1TET C16 18 3.882 3.185 0.295 - 1TET C17 19 3.811 3.111 0.208 - 1TET C18 20 3.867 3.001 0.152 - 1TET C19 21 3.669 3.140 0.163 - 1TET N1 22 3.689 3.210 0.036 - 1TET C20 23 3.587 3.236 0.246 - 1TET C21 24 4.085 2.807 0.430 - 1TET C22 25 4.109 2.803 0.569 - 1TET H1 26 4.438 2.719 0.549 - 1TET H2 27 4.387 2.717 0.299 - 1TET H3 28 3.977 2.894 -0.095 - 1TET H4 29 3.982 2.507 -0.228 - 1TET H5 30 4.137 2.524 -0.305 - 1TET H6 31 3.992 2.589 -0.379 - 1TET H7 32 4.209 2.541 -0.074 - 1TET H8 33 4.272 2.588 0.160 - 1TET H9 34 4.178 3.035 0.275 - 1TET H10 35 4.078 3.222 0.388 - 1TET H11 36 3.849 3.276 0.345 - 1TET H12 37 3.806 2.938 0.087 - 1TET H13 38 3.612 3.046 0.165 - 1TET H14 39 3.739 3.299 0.036 - 1TET H15 40 3.635 3.333 0.257 - 1TET H16 41 3.568 3.198 0.347 - 1TET H17 42 3.489 3.253 0.202 - 1TET H18 43 3.986 2.833 0.394 - 1TET H19 44 4.032 2.833 0.640 - 2TET C23 45 3.637 3.170 -0.089 - 2TET O3 46 3.577 3.061 -0.092 - 2TET C24 47 3.655 3.250 -0.211 - 2TET C25 48 3.717 3.377 -0.209 - 2TET C26 49 3.714 3.464 -0.318 - 2TET C27 50 3.661 3.411 -0.439 - 2TET C28 51 3.661 3.493 -0.560 - 2TET C29 52 3.776 3.535 -0.636 - 2TET C30 53 3.754 3.600 -0.757 - 2TET C31 54 3.619 3.624 -0.801 - 2TET O4 55 3.616 3.701 -0.919 - 2TET C32 56 3.491 3.712 -0.986 - 2TET C33 57 3.517 3.579 -0.727 - 2TET C34 58 3.532 3.512 -0.610 - 2TET C35 59 3.912 3.499 -0.595 - 2TET C36 60 3.954 3.370 -0.556 - 2TET C37 61 4.091 3.345 -0.525 - 2TET C38 62 4.186 3.444 -0.543 - 2TET C39 63 4.146 3.578 -0.574 - 2TET C40 64 4.011 3.602 -0.603 - 2TET C41 65 4.254 3.685 -0.582 - 2TET N2 66 4.244 3.767 -0.460 - 2TET C42 67 4.227 3.777 -0.702 - 2TET C43 68 3.613 3.279 -0.443 - 2TET C44 69 3.601 3.199 -0.328 - 2TET H20 70 3.760 3.418 -0.118 - 2TET H21 71 3.759 3.563 -0.311 - 2TET H22 72 3.841 3.636 -0.811 - 2TET H23 73 3.419 3.783 -0.945 - 2TET H24 74 3.448 3.612 -0.998 - 2TET H25 75 3.517 3.737 -1.090 - 2TET H26 76 3.415 3.593 -0.761 - 2TET H27 77 3.444 3.467 -0.566 - 2TET H28 78 3.880 3.291 -0.545 - 2TET H29 79 4.122 3.244 -0.501 - 2TET H30 80 4.290 3.416 -0.521 - 2TET H31 81 3.980 3.703 -0.632 - 2TET H32 82 4.355 3.643 -0.590 - 2TET H33 83 4.158 3.757 -0.408 - 2TET H34 84 4.211 3.721 -0.795 - 2TET H35 85 4.309 3.847 -0.715 - 2TET H36 86 4.133 3.826 -0.677 - 2TET H37 87 3.589 3.243 -0.541 - 2TET H38 88 3.559 3.099 -0.330 - 3TET C45 89 4.352 3.820 -0.397 - 3TET O5 90 4.458 3.818 -0.461 - 3TET C46 91 4.338 3.874 -0.265 - 3TET C47 92 4.445 3.949 -0.214 - 3TET C48 93 4.437 4.005 -0.084 - 3TET C49 94 4.320 3.993 -0.004 - 3TET C50 95 4.311 4.055 0.137 - 3TET C51 96 4.272 3.991 0.258 - 3TET C52 97 4.268 4.063 0.378 - 3TET C53 98 4.300 4.199 0.386 - 3TET O6 99 4.293 4.274 0.496 - 3TET C54 100 4.291 4.210 0.622 - 3TET C55 101 4.335 4.264 0.264 - 3TET C56 102 4.345 4.191 0.148 - 3TET C57 103 4.226 3.853 0.252 - 3TET C58 104 4.304 3.750 0.198 - 3TET C59 105 4.259 3.612 0.198 - 3TET C60 106 4.128 3.588 0.235 - 3TET C61 107 4.050 3.684 0.292 - 3TET C62 108 4.097 3.812 0.296 - 3TET C63 109 3.903 3.651 0.329 - 3TET N3 110 3.820 3.707 0.225 - 3TET C64 111 3.860 3.715 0.457 - 3TET C65 112 4.209 3.920 -0.050 - 3TET C66 113 4.226 3.855 -0.178 - 3TET H39 114 4.529 3.965 -0.280 - 3TET H40 115 4.519 4.066 -0.047 - 3TET H41 116 4.248 4.017 0.474 - 3TET H42 117 4.191 4.193 0.663 - 3TET H43 118 4.347 4.279 0.686 - 3TET H44 119 4.345 4.115 0.620 - 3TET H45 120 4.352 4.372 0.266 - 3TET H46 121 4.364 4.250 0.059 - 3TET H47 122 4.400 3.771 0.152 - 3TET H48 123 4.328 3.537 0.161 - 3TET H49 124 4.082 3.491 0.223 - 3TET H50 125 4.036 3.893 0.334 - 3TET H51 126 3.885 3.543 0.339 - 3TET H52 127 3.794 3.806 0.226 - 3TET H53 128 3.851 3.823 0.444 - 3TET H54 129 3.923 3.684 0.541 - 3TET H55 130 3.764 3.670 0.485 - 3TET H56 131 4.121 3.899 0.009 - 3TET H57 132 4.154 3.777 -0.202 - 4TET C67 133 3.775 3.640 0.115 - 4TET O7 134 3.800 3.521 0.101 - 4TET C68 135 3.701 3.715 0.009 - 4TET C69 136 3.593 3.658 -0.059 - 4TET C70 137 3.521 3.730 -0.154 - 4TET C71 138 3.552 3.860 -0.186 - 4TET C72 139 3.482 3.928 -0.293 - 4TET C73 140 3.458 4.067 -0.298 - 4TET C74 141 3.411 4.129 -0.420 - 4TET C75 142 3.372 4.047 -0.530 - 4TET O8 143 3.301 4.109 -0.624 - 4TET C76 144 3.234 4.028 -0.723 - 4TET C77 145 3.391 3.907 -0.523 - 4TET C78 146 3.450 3.851 -0.405 - 4TET C79 147 3.480 4.166 -0.181 - 4TET C80 148 3.531 4.292 -0.203 - 4TET C81 149 3.550 4.382 -0.102 - 4TET C82 150 3.535 4.338 0.029 - 4TET C83 151 3.486 4.218 0.061 - 4TET C84 152 3.452 4.129 -0.045 - 4TET C85 153 3.485 4.182 0.206 - 4TET N4 154 3.575 4.071 0.231 - 4TET C86 155 3.340 4.149 0.256 - 4TET C87 156 3.672 3.917 -0.131 - 4TET C88 157 3.739 3.840 -0.032 - 4TET H58 158 3.566 3.558 -0.028 - 4TET H59 159 3.433 3.691 -0.203 - 4TET H60 160 3.386 4.233 -0.433 - 4TET H61 161 3.306 3.977 -0.787 - 4TET H62 162 3.171 4.087 -0.790 - 4TET H63 163 3.176 3.955 -0.666 - 4TET H64 164 3.357 3.841 -0.602 - 4TET H65 165 3.482 3.748 -0.397 - 4TET H66 166 3.548 4.316 -0.307 - 4TET H67 167 3.592 4.479 -0.126 - 4TET H68 168 3.567 4.397 0.114 - 4TET H69 169 3.423 4.025 -0.033 - 4TET H70 170 3.522 4.265 0.267 - 4TET H71 171 3.556 3.977 0.198 - 4TET H72 172 3.344 4.150 0.365 - 4TET H73 173 3.297 4.052 0.229 - 4TET H74 174 3.265 4.224 0.229 - 4TET H75 175 3.705 4.018 -0.153 - 4TET H76 176 3.825 3.886 0.016 - 5CAP C89 177 4.444 2.741 0.924 - 5CAP O9 178 4.398 2.742 0.789 - 5CAP H77 179 4.422 2.838 0.969 - 5CAP H78 180 4.553 2.727 0.924 - 5CAP H79 181 4.397 2.661 0.982 - 6CAP C90 182 3.894 4.404 0.328 - 6CAP C91 183 3.886 4.248 0.315 - 6CAP C92 184 3.939 4.183 0.444 - 6CAP C93 185 3.976 4.217 0.198 - 6CAP O10 186 3.743 4.223 0.283 - 6CAP C94 187 3.703 4.092 0.262 - 6CAP O11 188 3.773 3.990 0.276 - 6CAP H80 189 3.831 4.446 0.248 - 6CAP H81 190 3.995 4.445 0.323 - 6CAP H82 191 3.850 4.439 0.422 - 6CAP H83 192 3.879 4.213 0.532 - 6CAP H84 193 4.043 4.212 0.462 - 6CAP H85 194 3.947 4.076 0.436 - 6CAP H86 195 3.927 4.252 0.107 - 6CAP H87 196 4.076 4.258 0.213 - 6CAP H88 197 3.993 4.109 0.183 - 4.33110 4.33110 4.33110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 219200.0 - 197 - 1TET C1 1 4.261 2.924 0.764 - 1TET O1 2 4.182 2.991 0.826 - 1TET C2 3 4.221 2.879 0.626 - 1TET C3 4 4.106 2.925 0.564 - 1TET C4 5 4.060 2.868 0.449 - 1TET C5 6 4.130 2.770 0.384 - 1TET C6 7 4.068 2.706 0.262 - 1TET C7 8 4.005 2.771 0.154 - 1TET C8 9 3.936 2.691 0.059 - 1TET C9 10 3.940 2.553 0.060 - 1TET O2 11 3.884 2.491 -0.050 - 1TET C10 12 3.833 2.361 -0.017 - 1TET C11 13 3.998 2.491 0.166 - 1TET C12 14 4.063 2.568 0.267 - 1TET C13 15 4.016 2.921 0.137 - 1TET C14 16 4.143 2.992 0.120 - 1TET C15 17 4.144 3.125 0.097 - 1TET C16 18 4.024 3.199 0.092 - 1TET C17 19 3.901 3.137 0.117 - 1TET C18 20 3.896 3.001 0.148 - 1TET C19 21 3.769 3.210 0.100 - 1TET N1 22 3.776 3.283 -0.024 - 1TET C20 23 3.763 3.300 0.227 - 1TET C21 24 4.259 2.731 0.436 - 1TET C22 25 4.301 2.784 0.559 - 1TET H1 26 4.040 3.001 0.607 - 1TET H2 27 3.964 2.900 0.410 - 1TET H3 28 3.889 2.743 -0.023 - 1TET H4 29 3.912 2.286 -0.026 - 1TET H5 30 3.756 2.332 -0.088 - 1TET H6 31 3.783 2.364 0.081 - 1TET H7 32 4.008 2.383 0.169 - 1TET H8 33 4.097 2.518 0.356 - 1TET H9 34 4.237 2.938 0.116 - 1TET H10 35 4.239 3.176 0.092 - 1TET H11 36 4.018 3.306 0.079 - 1TET H12 37 3.798 2.957 0.164 - 1TET H13 38 3.685 3.142 0.103 - 1TET H14 39 3.836 3.365 -0.030 - 1TET H15 40 3.859 3.350 0.238 - 1TET H16 41 3.754 3.237 0.316 - 1TET H17 42 3.679 3.370 0.231 - 1TET H18 43 4.329 2.661 0.389 - 1TET H19 44 4.399 2.751 0.590 - 2TET C23 45 3.693 3.249 -0.133 - 2TET O3 46 3.628 3.143 -0.127 - 2TET C24 47 3.671 3.329 -0.254 - 2TET C25 48 3.735 3.460 -0.264 - 2TET C26 49 3.728 3.528 -0.386 - 2TET C27 50 3.669 3.480 -0.501 - 2TET C28 51 3.668 3.550 -0.629 - 2TET C29 52 3.783 3.599 -0.694 - 2TET C30 53 3.771 3.673 -0.816 - 2TET C31 54 3.647 3.705 -0.865 - 2TET O4 55 3.621 3.782 -0.978 - 2TET C32 56 3.720 3.874 -1.013 - 2TET C33 57 3.535 3.659 -0.799 - 2TET C34 58 3.544 3.583 -0.687 - 2TET C35 59 3.918 3.561 -0.654 - 2TET C36 60 3.943 3.429 -0.614 - 2TET C37 61 4.070 3.398 -0.570 - 2TET C38 62 4.177 3.485 -0.585 - 2TET C39 63 4.156 3.622 -0.621 - 2TET C40 64 4.019 3.657 -0.646 - 2TET C41 65 4.280 3.714 -0.636 - 2TET N2 66 4.261 3.815 -0.531 - 2TET C42 67 4.282 3.787 -0.774 - 2TET C43 68 3.605 3.355 -0.488 - 2TET C44 69 3.607 3.282 -0.368 - 2TET H20 70 3.792 3.507 -0.185 - 2TET H21 71 3.776 3.625 -0.390 - 2TET H22 72 3.858 3.694 -0.875 - 2TET H23 73 3.799 3.829 -1.073 - 2TET H24 74 3.772 3.917 -0.928 - 2TET H25 75 3.682 3.954 -1.077 - 2TET H26 76 3.440 3.691 -0.843 - 2TET H27 77 3.451 3.564 -0.634 - 2TET H28 78 3.860 3.360 -0.614 - 2TET H29 79 4.094 3.301 -0.526 - 2TET H30 80 4.276 3.451 -0.555 - 2TET H31 81 4.003 3.760 -0.677 - 2TET H32 82 4.372 3.655 -0.630 - 2TET H33 83 4.172 3.821 -0.481 - 2TET H34 84 4.194 3.852 -0.784 - 2TET H35 85 4.283 3.723 -0.862 - 2TET H36 86 4.374 3.847 -0.773 - 2TET H37 87 3.543 3.310 -0.563 - 2TET H38 88 3.553 3.189 -0.351 - 3TET C45 89 4.363 3.898 -0.482 - 3TET O5 90 4.471 3.896 -0.547 - 3TET C46 91 4.342 3.977 -0.360 - 3TET C47 92 4.222 3.975 -0.296 - 3TET C48 93 4.208 4.047 -0.183 - 3TET C49 94 4.314 4.111 -0.123 - 3TET C50 95 4.301 4.166 0.013 - 3TET C51 96 4.285 4.083 0.129 - 3TET C52 97 4.283 4.144 0.256 - 3TET C53 98 4.284 4.287 0.266 - 3TET O6 99 4.268 4.357 0.384 - 3TET C54 100 4.248 4.280 0.503 - 3TET C55 101 4.291 4.363 0.154 - 3TET C56 102 4.300 4.310 0.030 - 3TET C57 103 4.286 3.936 0.128 - 3TET C58 104 4.387 3.858 0.067 - 3TET C59 105 4.376 3.721 0.058 - 3TET C60 106 4.271 3.659 0.125 - 3TET C61 107 4.165 3.732 0.181 - 3TET C62 108 4.174 3.874 0.191 - 3TET C63 109 4.045 3.658 0.249 - 3TET N3 110 3.930 3.695 0.177 - 3TET C64 111 4.031 3.700 0.391 - 3TET C65 112 4.441 4.115 -0.191 - 3TET C66 113 4.455 4.046 -0.309 - 3TET H39 114 4.129 3.936 -0.334 - 3TET H40 115 4.114 4.047 -0.130 - 3TET H41 116 4.281 4.073 0.337 - 3TET H42 117 4.153 4.227 0.501 - 3TET H43 118 4.238 4.353 0.585 - 3TET H44 119 4.332 4.215 0.529 - 3TET H45 120 4.290 4.471 0.161 - 3TET H46 121 4.318 4.364 -0.062 - 3TET H47 122 4.469 3.910 0.018 - 3TET H48 123 4.453 3.656 0.016 - 3TET H49 124 4.273 3.551 0.130 - 3TET H50 125 4.100 3.936 0.240 - 3TET H51 126 4.069 3.551 0.248 - 3TET H52 127 3.878 3.777 0.211 - 3TET H53 128 3.942 3.651 0.429 - 3TET H54 129 4.013 3.807 0.405 - 3TET H55 130 4.121 3.660 0.436 - 3TET H56 131 4.527 4.173 -0.160 - 3TET H57 132 4.549 4.043 -0.363 - 4TET C67 133 3.872 3.629 0.077 - 4TET O7 134 3.919 3.522 0.034 - 4TET C68 135 3.770 3.697 0.006 - 4TET C69 136 3.642 3.630 0.002 - 4TET C70 137 3.536 3.691 -0.071 - 4TET C71 138 3.560 3.813 -0.138 - 4TET C72 139 3.459 3.870 -0.236 - 4TET C73 140 3.410 4.005 -0.242 - 4TET C74 141 3.336 4.051 -0.354 - 4TET C75 142 3.295 3.957 -0.449 - 4TET O8 143 3.218 4.006 -0.552 - 4TET C76 144 3.188 3.925 -0.666 - 4TET C77 145 3.327 3.823 -0.437 - 4TET C78 146 3.414 3.777 -0.339 - 4TET C79 147 3.437 4.098 -0.128 - 4TET C80 148 3.478 4.224 -0.158 - 4TET C81 149 3.516 4.311 -0.057 - 4TET C82 150 3.520 4.270 0.077 - 4TET C83 151 3.468 4.141 0.107 - 4TET C84 152 3.427 4.059 0.004 - 4TET C85 153 3.465 4.084 0.244 - 4TET N4 154 3.560 3.970 0.255 - 4TET C86 155 3.328 4.033 0.286 - 4TET C87 156 3.688 3.880 -0.129 - 4TET C88 157 3.789 3.823 -0.058 - 4TET H58 158 3.625 3.528 0.038 - 4TET H59 159 3.435 3.653 -0.067 - 4TET H60 160 3.304 4.153 -0.368 - 4TET H61 161 3.282 3.890 -0.711 - 4TET H62 162 3.137 3.981 -0.746 - 4TET H63 163 3.131 3.835 -0.639 - 4TET H64 164 3.306 3.754 -0.519 - 4TET H65 165 3.448 3.675 -0.328 - 4TET H66 166 3.476 4.256 -0.262 - 4TET H67 167 3.541 4.415 -0.080 - 4TET H68 168 3.553 4.341 0.152 - 4TET H69 169 3.387 3.959 0.011 - 4TET H70 170 3.493 4.161 0.317 - 4TET H71 171 3.589 3.915 0.174 - 4TET H72 172 3.254 4.113 0.292 - 4TET H73 173 3.341 3.989 0.385 - 4TET H74 174 3.294 3.951 0.221 - 4TET H75 175 3.697 3.979 -0.172 - 4TET H76 176 3.888 3.868 -0.052 - 5CAP C89 177 4.428 2.933 0.937 - 5CAP O9 178 4.380 2.880 0.809 - 5CAP H77 179 4.535 2.917 0.952 - 5CAP H78 180 4.377 2.884 1.020 - 5CAP H79 181 4.421 3.042 0.936 - 6CAP C90 182 3.863 4.096 0.501 - 6CAP C91 183 3.742 4.030 0.568 - 6CAP C92 184 3.681 4.127 0.672 - 6CAP C93 185 3.770 3.892 0.638 - 6CAP O10 186 3.632 4.021 0.469 - 6CAP C94 187 3.653 3.958 0.354 - 6CAP O11 188 3.740 3.877 0.325 - 6CAP H80 189 3.907 4.018 0.437 - 6CAP H81 190 3.936 4.128 0.576 - 6CAP H82 191 3.836 4.189 0.452 - 6CAP H83 192 3.743 4.142 0.760 - 6CAP H84 193 3.583 4.087 0.701 - 6CAP H85 194 3.655 4.222 0.625 - 6CAP H86 195 3.840 3.905 0.722 - 6CAP H87 196 3.682 3.851 0.688 - 6CAP H88 197 3.812 3.816 0.572 - 4.32328 4.32328 4.32328 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 219400.0 - 197 - 1TET C1 1 4.434 2.884 0.617 - 1TET O1 2 4.365 2.947 0.702 - 1TET C2 3 4.358 2.844 0.495 - 1TET C3 4 4.428 2.796 0.377 - 1TET C4 5 4.353 2.763 0.259 - 1TET C5 6 4.214 2.787 0.256 - 1TET C6 7 4.138 2.758 0.127 - 1TET C7 8 4.035 2.831 0.073 - 1TET C8 9 3.976 2.787 -0.048 - 1TET C9 10 4.017 2.672 -0.120 - 1TET O2 11 3.969 2.645 -0.248 - 1TET C10 12 4.021 2.540 -0.332 - 1TET C11 13 4.123 2.601 -0.067 - 1TET C12 14 4.179 2.641 0.057 - 1TET C13 15 3.995 2.963 0.125 - 1TET C14 16 4.082 3.065 0.157 - 1TET C15 17 4.040 3.184 0.204 - 1TET C16 18 3.900 3.208 0.209 - 1TET C17 19 3.810 3.108 0.171 - 1TET C18 20 3.858 2.983 0.136 - 1TET C19 21 3.666 3.136 0.196 - 1TET N1 22 3.629 3.231 0.098 - 1TET C20 23 3.624 3.194 0.333 - 1TET C21 24 4.150 2.834 0.368 - 1TET C22 25 4.221 2.867 0.483 - 1TET H1 26 4.534 2.773 0.386 - 1TET H2 27 4.411 2.725 0.175 - 1TET H3 28 3.905 2.858 -0.089 - 1TET H4 29 3.991 2.449 -0.280 - 1TET H5 30 4.129 2.546 -0.346 - 1TET H6 31 3.968 2.547 -0.428 - 1TET H7 32 4.164 2.516 -0.120 - 1TET H8 33 4.264 2.586 0.093 - 1TET H9 34 4.187 3.041 0.143 - 1TET H10 35 4.111 3.256 0.242 - 1TET H11 36 3.866 3.303 0.248 - 1TET H12 37 3.784 2.908 0.112 - 1TET H13 38 3.621 3.037 0.181 - 1TET H14 39 3.674 3.322 0.106 - 1TET H15 40 3.689 3.278 0.359 - 1TET H16 41 3.650 3.115 0.405 - 1TET H17 42 3.518 3.219 0.336 - 1TET H18 43 4.047 2.865 0.355 - 1TET H19 44 4.167 2.910 0.567 - 2TET C23 45 3.572 3.200 -0.020 - 2TET O3 46 3.526 3.089 -0.025 - 2TET C24 47 3.582 3.279 -0.142 - 2TET C25 48 3.677 3.380 -0.167 - 2TET C26 49 3.682 3.446 -0.282 - 2TET C27 50 3.597 3.401 -0.389 - 2TET C28 51 3.598 3.473 -0.523 - 2TET C29 52 3.716 3.516 -0.587 - 2TET C30 53 3.706 3.598 -0.694 - 2TET C31 54 3.583 3.631 -0.759 - 2TET O4 55 3.566 3.706 -0.869 - 2TET C32 56 3.691 3.728 -0.942 - 2TET C33 57 3.470 3.574 -0.695 - 2TET C34 58 3.474 3.500 -0.581 - 2TET C35 59 3.852 3.474 -0.540 - 2TET C36 60 3.876 3.346 -0.488 - 2TET C37 61 4.004 3.301 -0.461 - 2TET C38 62 4.109 3.396 -0.472 - 2TET C39 63 4.089 3.524 -0.511 - 2TET C40 64 3.960 3.566 -0.537 - 2TET C41 65 4.210 3.618 -0.523 - 2TET N2 66 4.204 3.714 -0.415 - 2TET C42 67 4.201 3.687 -0.659 - 2TET C43 68 3.510 3.292 -0.376 - 2TET C44 69 3.504 3.229 -0.252 - 2TET H20 70 3.742 3.413 -0.085 - 2TET H21 71 3.755 3.526 -0.289 - 2TET H22 72 3.799 3.615 -0.746 - 2TET H23 73 3.755 3.802 -0.894 - 2TET H24 74 3.660 3.766 -1.040 - 2TET H25 75 3.744 3.632 -0.951 - 2TET H26 76 3.376 3.600 -0.742 - 2TET H27 77 3.382 3.464 -0.537 - 2TET H28 78 3.796 3.273 -0.491 - 2TET H29 79 4.015 3.199 -0.427 - 2TET H30 80 4.211 3.375 -0.441 - 2TET H31 81 3.942 3.668 -0.571 - 2TET H32 82 4.304 3.560 -0.528 - 2TET H33 83 4.117 3.728 -0.365 - 2TET H34 84 4.298 3.735 -0.675 - 2TET H35 85 4.123 3.764 -0.660 - 2TET H36 86 4.185 3.626 -0.748 - 2TET H37 87 3.451 3.259 -0.461 - 2TET H38 88 3.445 3.139 -0.245 - 3TET C45 89 4.318 3.756 -0.350 - 3TET O5 90 4.432 3.737 -0.396 - 3TET C46 91 4.308 3.832 -0.220 - 3TET C47 92 4.414 3.912 -0.175 - 3TET C48 93 4.405 3.984 -0.053 - 3TET C49 94 4.289 3.978 0.031 - 3TET C50 95 4.283 4.054 0.156 - 3TET C51 96 4.222 3.996 0.270 - 3TET C52 97 4.229 4.070 0.383 - 3TET C53 98 4.276 4.204 0.390 - 3TET O6 99 4.256 4.279 0.510 - 3TET C54 100 4.374 4.350 0.562 - 3TET C55 101 4.318 4.262 0.273 - 3TET C56 102 4.335 4.185 0.159 - 3TET C57 103 4.184 3.856 0.274 - 3TET C58 104 4.272 3.748 0.251 - 3TET C59 105 4.241 3.615 0.257 - 3TET C60 106 4.107 3.582 0.291 - 3TET C61 107 4.020 3.688 0.322 - 3TET C62 108 4.058 3.819 0.315 - 3TET C63 109 3.880 3.650 0.359 - 3TET N3 110 3.786 3.706 0.258 - 3TET C64 111 3.851 3.697 0.502 - 3TET C65 112 4.180 3.902 -0.019 - 3TET C66 113 4.195 3.834 -0.141 - 3TET H39 114 4.508 3.929 -0.227 - 3TET H40 115 4.484 4.044 -0.010 - 3TET H41 116 4.197 4.032 0.479 - 3TET H42 117 4.335 4.407 0.647 - 3TET H43 118 4.421 4.415 0.489 - 3TET H44 119 4.450 4.282 0.600 - 3TET H45 120 4.345 4.368 0.271 - 3TET H46 121 4.369 4.235 0.069 - 3TET H47 122 4.374 3.775 0.225 - 3TET H48 123 4.311 3.537 0.228 - 3TET H49 124 4.070 3.480 0.282 - 3TET H50 125 3.983 3.893 0.343 - 3TET H51 126 3.862 3.542 0.355 - 3TET H52 127 3.783 3.807 0.259 - 3TET H53 128 3.862 3.806 0.508 - 3TET H54 129 3.917 3.648 0.574 - 3TET H55 130 3.750 3.671 0.532 - 3TET H56 131 4.085 3.902 0.035 - 3TET H57 132 4.114 3.774 -0.180 - 4TET C67 133 3.739 3.644 0.146 - 4TET O7 134 3.736 3.522 0.143 - 4TET C68 135 3.684 3.718 0.025 - 4TET C69 136 3.581 3.664 -0.049 - 4TET C70 137 3.526 3.734 -0.162 - 4TET C71 138 3.588 3.854 -0.202 - 4TET C72 139 3.536 3.920 -0.321 - 4TET C73 140 3.502 4.064 -0.327 - 4TET C74 141 3.445 4.111 -0.452 - 4TET C75 142 3.434 4.026 -0.563 - 4TET O8 143 3.388 4.080 -0.684 - 4TET C76 144 3.461 4.048 -0.803 - 4TET C77 145 3.465 3.894 -0.553 - 4TET C78 146 3.510 3.841 -0.434 - 4TET C79 147 3.512 4.162 -0.216 - 4TET C80 148 3.575 4.284 -0.236 - 4TET C81 149 3.582 4.379 -0.132 - 4TET C82 150 3.545 4.333 0.000 - 4TET C83 151 3.487 4.212 0.026 - 4TET C84 152 3.476 4.130 -0.085 - 4TET C85 153 3.449 4.161 0.163 - 4TET N4 154 3.543 4.060 0.210 - 4TET C86 155 3.303 4.110 0.171 - 4TET C87 156 3.688 3.908 -0.121 - 4TET C88 157 3.735 3.843 -0.006 - 4TET H58 158 3.536 3.570 -0.016 - 4TET H59 159 3.449 3.689 -0.226 - 4TET H60 160 3.416 4.214 -0.460 - 4TET H61 161 3.439 3.942 -0.823 - 4TET H62 162 3.570 4.051 -0.790 - 4TET H63 163 3.436 4.109 -0.890 - 4TET H64 164 3.441 3.830 -0.636 - 4TET H65 165 3.536 3.735 -0.430 - 4TET H66 166 3.605 4.319 -0.334 - 4TET H67 167 3.600 4.485 -0.148 - 4TET H68 168 3.547 4.409 0.079 - 4TET H69 169 3.435 4.032 -0.064 - 4TET H70 170 3.456 4.243 0.236 - 4TET H71 171 3.535 3.966 0.172 - 4TET H72 172 3.271 4.104 0.275 - 4TET H73 173 3.291 4.012 0.124 - 4TET H74 174 3.240 4.180 0.116 - 4TET H75 175 3.744 3.998 -0.144 - 4TET H76 176 3.819 3.891 0.044 - 5CAP C89 177 4.630 2.890 0.749 - 5CAP O9 178 4.562 2.834 0.636 - 5CAP H77 179 4.735 2.863 0.732 - 5CAP H78 180 4.593 2.853 0.844 - 5CAP H79 181 4.630 3.000 0.742 - 6CAP C90 182 3.799 4.392 0.420 - 6CAP C91 183 3.809 4.245 0.377 - 6CAP C92 184 3.862 4.164 0.495 - 6CAP C93 185 3.902 4.230 0.258 - 6CAP O10 186 3.676 4.212 0.343 - 6CAP C94 187 3.654 4.090 0.282 - 6CAP O11 188 3.720 3.991 0.285 - 6CAP H80 189 3.749 4.453 0.344 - 6CAP H81 190 3.899 4.433 0.439 - 6CAP H82 191 3.735 4.395 0.509 - 6CAP H83 192 3.865 4.057 0.471 - 6CAP H84 193 3.808 4.183 0.589 - 6CAP H85 194 3.964 4.193 0.521 - 6CAP H86 195 3.851 4.269 0.170 - 6CAP H87 196 3.990 4.296 0.264 - 6CAP H88 197 3.931 4.127 0.239 - 4.32531 4.32531 4.32531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 219800.0 - 197 - 1TET C1 1 4.140 2.817 0.817 - 1TET O1 2 4.033 2.784 0.870 - 1TET C2 3 4.143 2.810 0.674 - 1TET C3 4 4.267 2.803 0.609 - 1TET C4 5 4.281 2.795 0.471 - 1TET C5 6 4.164 2.801 0.393 - 1TET C6 7 4.178 2.793 0.244 - 1TET C7 8 4.105 2.879 0.158 - 1TET C8 9 4.115 2.871 0.023 - 1TET C9 10 4.208 2.785 -0.036 - 1TET O2 11 4.243 2.774 -0.166 - 1TET C10 12 4.205 2.886 -0.248 - 1TET C11 13 4.277 2.690 0.045 - 1TET C12 14 4.260 2.694 0.185 - 1TET C13 15 4.019 2.988 0.206 - 1TET C14 16 4.066 3.083 0.300 - 1TET C15 17 3.985 3.194 0.330 - 1TET C16 18 3.858 3.213 0.269 - 1TET C17 19 3.812 3.122 0.170 - 1TET C18 20 3.897 3.016 0.141 - 1TET C19 21 3.671 3.128 0.113 - 1TET N1 22 3.662 3.210 -0.003 - 1TET C20 23 3.567 3.164 0.212 - 1TET C21 24 4.040 2.798 0.457 - 1TET C22 25 4.030 2.811 0.595 - 1TET H1 26 4.356 2.815 0.672 - 1TET H2 27 4.378 2.783 0.424 - 1TET H3 28 4.064 2.945 -0.037 - 1TET H4 29 4.247 2.876 -0.348 - 1TET H5 30 4.242 2.980 -0.206 - 1TET H6 31 4.096 2.884 -0.264 - 1TET H7 32 4.349 2.622 0.001 - 1TET H8 33 4.322 2.633 0.251 - 1TET H9 34 4.163 3.073 0.346 - 1TET H10 35 4.036 3.269 0.390 - 1TET H11 36 3.795 3.298 0.294 - 1TET H12 37 3.861 2.959 0.056 - 1TET H13 38 3.645 3.023 0.095 - 1TET H14 39 3.679 3.309 0.011 - 1TET H15 40 3.577 3.271 0.235 - 1TET H16 41 3.578 3.104 0.303 - 1TET H17 42 3.467 3.152 0.170 - 1TET H18 43 3.948 2.804 0.401 - 1TET H19 44 3.930 2.823 0.634 - 2TET C23 45 3.602 3.177 -0.122 - 2TET O3 46 3.553 3.060 -0.134 - 2TET C24 47 3.595 3.283 -0.226 - 2TET C25 48 3.677 3.401 -0.235 - 2TET C26 49 3.680 3.485 -0.349 - 2TET C27 50 3.597 3.451 -0.458 - 2TET C28 51 3.593 3.539 -0.579 - 2TET C29 52 3.707 3.577 -0.661 - 2TET C30 53 3.684 3.670 -0.767 - 2TET C31 54 3.560 3.720 -0.791 - 2TET O4 55 3.531 3.812 -0.895 - 2TET C32 56 3.581 3.771 -1.023 - 2TET C33 57 3.452 3.682 -0.709 - 2TET C34 58 3.469 3.591 -0.607 - 2TET C35 59 3.842 3.523 -0.650 - 2TET C36 60 3.862 3.384 -0.625 - 2TET C37 61 3.996 3.336 -0.613 - 2TET C38 62 4.109 3.420 -0.623 - 2TET C39 63 4.096 3.557 -0.654 - 2TET C40 64 3.960 3.605 -0.669 - 2TET C41 65 4.224 3.643 -0.652 - 2TET N2 66 4.217 3.706 -0.522 - 2TET C42 67 4.217 3.756 -0.756 - 2TET C43 68 3.509 3.342 -0.446 - 2TET C44 69 3.504 3.263 -0.334 - 2TET H20 70 3.747 3.420 -0.153 - 2TET H21 71 3.743 3.573 -0.357 - 2TET H22 72 3.769 3.691 -0.831 - 2TET H23 73 3.526 3.821 -1.104 - 2TET H24 74 3.589 3.662 -1.038 - 2TET H25 75 3.680 3.817 -1.037 - 2TET H26 76 3.355 3.727 -0.730 - 2TET H27 77 3.380 3.565 -0.552 - 2TET H28 78 3.780 3.316 -0.606 - 2TET H29 79 4.000 3.231 -0.585 - 2TET H30 80 4.204 3.374 -0.601 - 2TET H31 81 3.936 3.708 -0.693 - 2TET H32 82 4.312 3.581 -0.670 - 2TET H33 83 4.124 3.725 -0.486 - 2TET H34 84 4.123 3.810 -0.740 - 2TET H35 85 4.230 3.716 -0.858 - 2TET H36 86 4.304 3.820 -0.740 - 2TET H37 87 3.446 3.322 -0.532 - 2TET H38 88 3.440 3.177 -0.340 - 3TET C45 89 4.332 3.740 -0.448 - 3TET O5 90 4.445 3.720 -0.492 - 3TET C46 91 4.329 3.812 -0.323 - 3TET C47 92 4.435 3.896 -0.283 - 3TET C48 93 4.432 3.952 -0.156 - 3TET C49 94 4.317 3.940 -0.074 - 3TET C50 95 4.317 4.005 0.060 - 3TET C51 96 4.286 3.943 0.185 - 3TET C52 97 4.283 4.027 0.299 - 3TET C53 98 4.306 4.165 0.296 - 3TET O6 99 4.288 4.233 0.414 - 3TET C54 100 4.274 4.380 0.399 - 3TET C55 101 4.357 4.217 0.172 - 3TET C56 102 4.349 4.142 0.056 - 3TET C57 103 4.252 3.798 0.190 - 3TET C58 104 4.348 3.705 0.145 - 3TET C59 105 4.319 3.570 0.155 - 3TET C60 106 4.198 3.530 0.204 - 3TET C61 107 4.101 3.620 0.250 - 3TET C62 108 4.129 3.757 0.245 - 3TET C63 109 3.962 3.571 0.291 - 3TET N3 110 3.863 3.637 0.207 - 3TET C64 111 3.927 3.619 0.429 - 3TET C65 112 4.210 3.856 -0.122 - 3TET C66 113 4.219 3.788 -0.240 - 3TET H39 114 4.526 3.901 -0.342 - 3TET H40 115 4.517 4.014 -0.130 - 3TET H41 116 4.255 3.980 0.393 - 3TET H42 117 4.249 4.415 0.499 - 3TET H43 118 4.188 4.409 0.338 - 3TET H44 119 4.367 4.426 0.363 - 3TET H45 120 4.382 4.322 0.157 - 3TET H46 121 4.373 4.189 -0.038 - 3TET H47 122 4.444 3.744 0.114 - 3TET H48 123 4.399 3.500 0.133 - 3TET H49 124 4.162 3.428 0.202 - 3TET H50 125 4.053 3.829 0.272 - 3TET H51 126 3.970 3.463 0.275 - 3TET H52 127 3.862 3.737 0.222 - 3TET H53 128 3.933 3.727 0.444 - 3TET H54 129 3.997 3.566 0.496 - 3TET H55 130 3.832 3.576 0.461 - 3TET H56 131 4.120 3.843 -0.063 - 3TET H57 132 4.143 3.716 -0.271 - 4TET C67 133 3.776 3.588 0.111 - 4TET O7 134 3.753 3.470 0.096 - 4TET C68 135 3.720 3.682 0.010 - 4TET C69 136 3.598 3.662 -0.066 - 4TET C70 137 3.550 3.755 -0.162 - 4TET C71 138 3.626 3.866 -0.193 - 4TET C72 139 3.568 3.951 -0.291 - 4TET C73 140 3.536 4.090 -0.274 - 4TET C74 141 3.483 4.166 -0.384 - 4TET C75 142 3.460 4.107 -0.503 - 4TET O8 143 3.404 4.180 -0.604 - 4TET C76 144 3.366 4.115 -0.733 - 4TET C77 145 3.502 3.972 -0.523 - 4TET C78 146 3.556 3.898 -0.420 - 4TET C79 147 3.542 4.167 -0.143 - 4TET C80 148 3.579 4.301 -0.129 - 4TET C81 149 3.581 4.365 -0.004 - 4TET C82 150 3.551 4.293 0.111 - 4TET C83 151 3.515 4.154 0.101 - 4TET C84 152 3.499 4.101 -0.023 - 4TET C85 153 3.502 4.070 0.228 - 4TET N4 154 3.613 3.974 0.236 - 4TET C86 155 3.377 3.989 0.238 - 4TET C87 156 3.746 3.898 -0.119 - 4TET C88 157 3.791 3.809 -0.021 - 4TET H58 158 3.534 3.575 -0.052 - 4TET H59 159 3.451 3.735 -0.202 - 4TET H60 160 3.460 4.272 -0.375 - 4TET H61 161 3.455 4.085 -0.790 - 4TET H62 162 3.321 4.191 -0.796 - 4TET H63 163 3.295 4.034 -0.718 - 4TET H64 164 3.500 3.925 -0.620 - 4TET H65 165 3.590 3.796 -0.438 - 4TET H66 166 3.613 4.359 -0.215 - 4TET H67 167 3.614 4.469 0.003 - 4TET H68 168 3.559 4.335 0.211 - 4TET H69 169 3.457 4.001 -0.025 - 4TET H70 170 3.504 4.144 0.308 - 4TET H71 171 3.599 3.876 0.214 - 4TET H72 172 3.384 3.893 0.185 - 4TET H73 173 3.289 4.037 0.194 - 4TET H74 174 3.354 3.965 0.342 - 4TET H75 175 3.803 3.988 -0.141 - 4TET H76 176 3.881 3.840 0.031 - 5CAP C89 177 4.245 2.854 1.024 - 5CAP O9 178 4.246 2.872 0.881 - 5CAP H77 179 4.172 2.924 1.065 - 5CAP H78 180 4.344 2.878 1.063 - 5CAP H79 181 4.218 2.753 1.057 - 6CAP C90 182 3.779 4.279 0.522 - 6CAP C91 183 3.831 4.143 0.473 - 6CAP C92 184 3.801 4.034 0.573 - 6CAP C93 185 3.976 4.150 0.437 - 6CAP O10 186 3.742 4.127 0.357 - 6CAP C94 187 3.733 4.004 0.302 - 6CAP O11 188 3.823 3.919 0.292 - 6CAP H80 189 3.814 4.363 0.462 - 6CAP H81 190 3.809 4.302 0.625 - 6CAP H82 191 3.670 4.286 0.522 - 6CAP H83 192 3.695 4.019 0.592 - 6CAP H84 193 3.852 4.051 0.669 - 6CAP H85 194 3.839 3.937 0.542 - 6CAP H86 195 4.042 4.151 0.525 - 6CAP H87 196 4.001 4.053 0.389 - 6CAP H88 197 3.997 4.236 0.372 - 4.31588 4.31588 4.31588 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220200.0 - 197 - 1TET C1 1 4.116 2.668 0.755 - 1TET O1 2 3.995 2.651 0.786 - 1TET C2 3 4.146 2.731 0.622 - 1TET C3 4 4.275 2.788 0.602 - 1TET C4 5 4.299 2.859 0.486 - 1TET C5 6 4.204 2.872 0.386 - 1TET C6 7 4.240 2.926 0.256 - 1TET C7 8 4.163 3.024 0.189 - 1TET C8 9 4.205 3.071 0.062 - 1TET C9 10 4.323 3.034 0.003 - 1TET O2 11 4.355 3.093 -0.112 - 1TET C10 12 4.471 3.054 -0.184 - 1TET C11 13 4.401 2.941 0.070 - 1TET C12 14 4.359 2.886 0.192 - 1TET C13 15 4.036 3.086 0.248 - 1TET C14 16 4.032 3.151 0.368 - 1TET C15 17 3.920 3.216 0.409 - 1TET C16 18 3.800 3.212 0.333 - 1TET C17 19 3.798 3.134 0.214 - 1TET C18 20 3.918 3.081 0.170 - 1TET C19 21 3.672 3.110 0.134 - 1TET N1 22 3.658 3.191 0.014 - 1TET C20 23 3.543 3.144 0.215 - 1TET C21 24 4.077 2.816 0.405 - 1TET C22 25 4.050 2.746 0.524 - 1TET H1 26 4.354 2.777 0.675 - 1TET H2 27 4.399 2.901 0.464 - 1TET H3 28 4.150 3.146 0.008 - 1TET H4 29 4.465 3.107 -0.280 - 1TET H5 30 4.474 2.947 -0.208 - 1TET H6 31 4.567 3.082 -0.139 - 1TET H7 32 4.499 2.915 0.030 - 1TET H8 33 4.422 2.807 0.231 - 1TET H9 34 4.122 3.152 0.428 - 1TET H10 35 3.911 3.274 0.500 - 1TET H11 36 3.713 3.268 0.367 - 1TET H12 37 3.924 3.021 0.079 - 1TET H13 38 3.677 3.002 0.115 - 1TET H14 39 3.682 3.290 0.019 - 1TET H15 40 3.524 3.250 0.232 - 1TET H16 41 3.544 3.089 0.309 - 1TET H17 42 3.459 3.107 0.156 - 1TET H18 43 4.007 2.811 0.321 - 1TET H19 44 3.955 2.695 0.537 - 2TET C23 45 3.603 3.149 -0.102 - 2TET O3 46 3.568 3.037 -0.124 - 2TET C24 47 3.585 3.245 -0.215 - 2TET C25 48 3.672 3.360 -0.224 - 2TET C26 49 3.666 3.438 -0.337 - 2TET C27 50 3.581 3.412 -0.444 - 2TET C28 51 3.572 3.514 -0.554 - 2TET C29 52 3.680 3.539 -0.645 - 2TET C30 53 3.666 3.637 -0.745 - 2TET C31 54 3.546 3.703 -0.752 - 2TET O4 55 3.519 3.810 -0.836 - 2TET C32 56 3.632 3.873 -0.899 - 2TET C33 57 3.437 3.671 -0.675 - 2TET C34 58 3.449 3.584 -0.575 - 2TET C35 59 3.808 3.466 -0.626 - 2TET C36 60 3.814 3.329 -0.610 - 2TET C37 61 3.935 3.266 -0.597 - 2TET C38 62 4.055 3.333 -0.610 - 2TET C39 63 4.054 3.472 -0.624 - 2TET C40 64 3.928 3.539 -0.633 - 2TET C41 65 4.182 3.556 -0.630 - 2TET N2 66 4.193 3.634 -0.507 - 2TET C42 67 4.187 3.645 -0.753 - 2TET C43 68 3.493 3.306 -0.436 - 2TET C44 69 3.494 3.221 -0.325 - 2TET H20 70 3.746 3.383 -0.148 - 2TET H21 71 3.730 3.525 -0.343 - 2TET H22 72 3.750 3.663 -0.809 - 2TET H23 73 3.693 3.907 -0.817 - 2TET H24 74 3.600 3.960 -0.957 - 2TET H25 75 3.689 3.807 -0.965 - 2TET H26 76 3.345 3.719 -0.706 - 2TET H27 77 3.365 3.570 -0.508 - 2TET H28 78 3.729 3.261 -0.603 - 2TET H29 79 3.941 3.158 -0.583 - 2TET H30 80 4.145 3.274 -0.597 - 2TET H31 81 3.928 3.647 -0.646 - 2TET H32 82 4.263 3.481 -0.637 - 2TET H33 83 4.111 3.638 -0.446 - 2TET H34 84 4.108 3.719 -0.747 - 2TET H35 85 4.172 3.584 -0.842 - 2TET H36 86 4.281 3.700 -0.762 - 2TET H37 87 3.419 3.293 -0.515 - 2TET H38 88 3.434 3.131 -0.317 - 3TET C45 89 4.309 3.687 -0.447 - 3TET O5 90 4.415 3.682 -0.509 - 3TET C46 91 4.303 3.747 -0.308 - 3TET C47 92 4.422 3.786 -0.245 - 3TET C48 93 4.422 3.857 -0.124 - 3TET C49 94 4.296 3.881 -0.059 - 3TET C50 95 4.292 3.949 0.069 - 3TET C51 96 4.241 3.884 0.187 - 3TET C52 97 4.240 3.957 0.308 - 3TET C53 98 4.303 4.081 0.315 - 3TET O6 99 4.311 4.133 0.439 - 3TET C54 100 4.414 4.230 0.474 - 3TET C55 101 4.359 4.141 0.198 - 3TET C56 102 4.359 4.075 0.080 - 3TET C57 103 4.189 3.751 0.189 - 3TET C58 104 4.268 3.644 0.153 - 3TET C59 105 4.219 3.515 0.152 - 3TET C60 106 4.088 3.495 0.202 - 3TET C61 107 4.004 3.597 0.242 - 3TET C62 108 4.056 3.727 0.236 - 3TET C63 109 3.860 3.579 0.277 - 3TET N3 110 3.788 3.654 0.173 - 3TET C64 111 3.822 3.629 0.414 - 3TET C65 112 4.176 3.858 -0.128 - 3TET C66 113 4.182 3.796 -0.253 - 3TET H39 114 4.514 3.766 -0.299 - 3TET H40 115 4.506 3.904 -0.075 - 3TET H41 116 4.202 3.902 0.394 - 3TET H42 117 4.506 4.200 0.423 - 3TET H43 118 4.434 4.226 0.582 - 3TET H44 119 4.391 4.336 0.455 - 3TET H45 120 4.413 4.235 0.205 - 3TET H46 121 4.411 4.120 -0.004 - 3TET H47 122 4.372 3.657 0.122 - 3TET H48 123 4.287 3.433 0.131 - 3TET H49 124 4.048 3.394 0.198 - 3TET H50 125 4.009 3.817 0.274 - 3TET H51 126 3.831 3.474 0.268 - 3TET H52 127 3.810 3.753 0.169 - 3TET H53 128 3.860 3.727 0.443 - 3TET H54 129 3.851 3.557 0.491 - 3TET H55 130 3.714 3.642 0.417 - 3TET H56 131 4.080 3.878 -0.080 - 3TET H57 132 4.082 3.789 -0.294 - 4TET C67 133 3.705 3.617 0.068 - 4TET O7 134 3.670 3.499 0.072 - 4TET C68 135 3.660 3.718 -0.029 - 4TET C69 136 3.554 3.693 -0.114 - 4TET C70 137 3.511 3.787 -0.209 - 4TET C71 138 3.576 3.906 -0.226 - 4TET C72 139 3.528 4.002 -0.329 - 4TET C73 140 3.522 4.142 -0.309 - 4TET C74 141 3.485 4.226 -0.416 - 4TET C75 142 3.460 4.181 -0.543 - 4TET O8 143 3.430 4.274 -0.642 - 4TET C76 144 3.367 4.228 -0.763 - 4TET C77 145 3.464 4.040 -0.564 - 4TET C78 146 3.483 3.953 -0.456 - 4TET C79 147 3.559 4.210 -0.182 - 4TET C80 148 3.648 4.316 -0.182 - 4TET C81 149 3.697 4.376 -0.066 - 4TET C82 150 3.656 4.329 0.057 - 4TET C83 151 3.563 4.222 0.061 - 4TET C84 152 3.513 4.162 -0.054 - 4TET C85 153 3.523 4.159 0.194 - 4TET N4 154 3.596 4.035 0.208 - 4TET C86 155 3.373 4.123 0.206 - 4TET C87 156 3.695 3.929 -0.150 - 4TET C88 157 3.734 3.835 -0.054 - 4TET H58 158 3.489 3.605 -0.110 - 4TET H59 159 3.420 3.769 -0.265 - 4TET H60 160 3.486 4.333 -0.404 - 4TET H61 161 3.290 4.150 -0.754 - 4TET H62 162 3.438 4.176 -0.826 - 4TET H63 163 3.329 4.319 -0.811 - 4TET H64 164 3.447 4.000 -0.663 - 4TET H65 165 3.495 3.847 -0.480 - 4TET H66 166 3.686 4.353 -0.277 - 4TET H67 167 3.780 4.446 -0.072 - 4TET H68 168 3.689 4.368 0.153 - 4TET H69 169 3.447 4.075 -0.050 - 4TET H70 170 3.548 4.229 0.273 - 4TET H71 171 3.593 3.965 0.135 - 4TET H72 172 3.315 4.205 0.163 - 4TET H73 173 3.341 4.126 0.311 - 4TET H74 174 3.348 4.030 0.156 - 4TET H75 175 3.750 4.022 -0.157 - 4TET H76 176 3.823 3.859 0.004 - 5CAP C89 177 4.199 2.597 0.964 - 5CAP O9 178 4.222 2.664 0.843 - 5CAP H77 179 4.140 2.506 0.949 - 5CAP H78 180 4.144 2.667 1.027 - 5CAP H79 181 4.293 2.570 1.014 - 6CAP C90 182 3.832 4.247 0.550 - 6CAP C91 183 3.855 4.133 0.453 - 6CAP C92 184 3.897 4.007 0.527 - 6CAP C93 185 3.968 4.175 0.351 - 6CAP O10 186 3.728 4.118 0.383 - 6CAP C94 187 3.708 4.030 0.280 - 6CAP O11 188 3.781 3.936 0.255 - 6CAP H80 189 3.927 4.267 0.600 - 6CAP H81 190 3.770 4.218 0.635 - 6CAP H82 191 3.802 4.340 0.501 - 6CAP H83 192 3.947 3.935 0.463 - 6CAP H84 193 3.819 3.945 0.572 - 6CAP H85 194 3.966 4.034 0.608 - 6CAP H86 195 4.059 4.195 0.409 - 6CAP H87 196 3.984 4.098 0.277 - 6CAP H88 197 3.946 4.272 0.303 - 4.31260 4.31260 4.31260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220400.0 - 197 - 1TET C1 1 4.227 2.834 0.760 - 1TET O1 2 4.124 2.858 0.824 - 1TET C2 3 4.223 2.824 0.613 - 1TET C3 4 4.334 2.853 0.540 - 1TET C4 5 4.332 2.851 0.404 - 1TET C5 6 4.211 2.830 0.337 - 1TET C6 7 4.215 2.845 0.185 - 1TET C7 8 4.118 2.914 0.115 - 1TET C8 9 4.118 2.897 -0.029 - 1TET C9 10 4.214 2.824 -0.099 - 1TET O2 11 4.202 2.813 -0.233 - 1TET C10 12 4.315 2.764 -0.305 - 1TET C11 13 4.309 2.758 -0.021 - 1TET C12 14 4.302 2.756 0.119 - 1TET C13 15 4.026 3.010 0.179 - 1TET C14 16 4.072 3.099 0.276 - 1TET C15 17 3.986 3.193 0.331 - 1TET C16 18 3.849 3.205 0.292 - 1TET C17 19 3.800 3.113 0.198 - 1TET C18 20 3.890 3.019 0.143 - 1TET C19 21 3.659 3.121 0.148 - 1TET N1 22 3.655 3.179 0.016 - 1TET C20 23 3.568 3.196 0.244 - 1TET C21 24 4.092 2.807 0.408 - 1TET C22 25 4.101 2.800 0.547 - 1TET H1 26 4.430 2.874 0.588 - 1TET H2 27 4.418 2.881 0.342 - 1TET H3 28 4.033 2.941 -0.080 - 1TET H4 29 4.332 2.658 -0.278 - 1TET H5 30 4.401 2.829 -0.283 - 1TET H6 31 4.297 2.759 -0.413 - 1TET H7 32 4.388 2.700 -0.069 - 1TET H8 33 4.361 2.689 0.180 - 1TET H9 34 4.174 3.094 0.314 - 1TET H10 35 4.030 3.259 0.404 - 1TET H11 36 3.782 3.273 0.343 - 1TET H12 37 3.854 2.946 0.072 - 1TET H13 38 3.618 3.020 0.144 - 1TET H14 39 3.688 3.275 0.004 - 1TET H15 40 3.581 3.302 0.227 - 1TET H16 41 3.593 3.178 0.350 - 1TET H17 42 3.465 3.163 0.225 - 1TET H18 43 4.002 2.783 0.354 - 1TET H19 44 4.009 2.771 0.599 - 2TET C23 45 3.601 3.125 -0.100 - 2TET O3 46 3.578 3.005 -0.099 - 2TET C24 47 3.597 3.212 -0.222 - 2TET C25 48 3.644 3.344 -0.214 - 2TET C26 49 3.628 3.433 -0.315 - 2TET C27 50 3.566 3.392 -0.433 - 2TET C28 51 3.556 3.484 -0.543 - 2TET C29 52 3.664 3.534 -0.620 - 2TET C30 53 3.632 3.628 -0.721 - 2TET C31 54 3.504 3.667 -0.747 - 2TET O4 55 3.498 3.740 -0.861 - 2TET C32 56 3.372 3.775 -0.920 - 2TET C33 57 3.402 3.633 -0.657 - 2TET C34 58 3.427 3.533 -0.564 - 2TET C35 59 3.808 3.496 -0.601 - 2TET C36 60 3.851 3.364 -0.578 - 2TET C37 61 3.989 3.342 -0.562 - 2TET C38 62 4.084 3.444 -0.565 - 2TET C39 63 4.043 3.573 -0.589 - 2TET C40 64 3.905 3.598 -0.604 - 2TET C41 65 4.157 3.676 -0.593 - 2TET N2 66 4.176 3.716 -0.452 - 2TET C42 67 4.125 3.784 -0.689 - 2TET C43 68 3.515 3.262 -0.449 - 2TET C44 69 3.535 3.166 -0.345 - 2TET H20 70 3.681 3.383 -0.120 - 2TET H21 71 3.662 3.535 -0.298 - 2TET H22 72 3.713 3.653 -0.789 - 2TET H23 73 3.323 3.851 -0.858 - 2TET H24 74 3.319 3.681 -0.939 - 2TET H25 75 3.395 3.815 -1.019 - 2TET H26 76 3.301 3.665 -0.681 - 2TET H27 77 3.343 3.494 -0.508 - 2TET H28 78 3.782 3.280 -0.580 - 2TET H29 79 4.017 3.238 -0.554 - 2TET H30 80 4.189 3.418 -0.550 - 2TET H31 81 3.874 3.699 -0.633 - 2TET H32 82 4.244 3.618 -0.626 - 2TET H33 83 4.095 3.717 -0.389 - 2TET H34 84 4.056 3.852 -0.639 - 2TET H35 85 4.075 3.747 -0.780 - 2TET H36 86 4.215 3.835 -0.724 - 2TET H37 87 3.462 3.228 -0.537 - 2TET H38 88 3.486 3.071 -0.358 - 3TET C45 89 4.294 3.759 -0.400 - 3TET O5 90 4.395 3.769 -0.467 - 3TET C46 91 4.292 3.812 -0.254 - 3TET C47 92 4.408 3.867 -0.195 - 3TET C48 93 4.402 3.920 -0.064 - 3TET C49 94 4.282 3.926 0.007 - 3TET C50 95 4.284 3.986 0.145 - 3TET C51 96 4.228 3.921 0.255 - 3TET C52 97 4.221 3.996 0.376 - 3TET C53 98 4.265 4.130 0.379 - 3TET O6 99 4.236 4.195 0.495 - 3TET C54 100 4.329 4.297 0.534 - 3TET C55 101 4.333 4.190 0.277 - 3TET C56 102 4.341 4.115 0.159 - 3TET C57 103 4.182 3.783 0.254 - 3TET C58 104 4.253 3.679 0.196 - 3TET C59 105 4.204 3.552 0.184 - 3TET C60 106 4.082 3.520 0.240 - 3TET C61 107 4.006 3.616 0.304 - 3TET C62 108 4.061 3.746 0.312 - 3TET C63 109 3.870 3.586 0.349 - 3TET N3 110 3.778 3.661 0.268 - 3TET C64 111 3.855 3.615 0.496 - 3TET C65 112 4.166 3.863 -0.052 - 3TET C66 113 4.170 3.810 -0.179 - 3TET H39 114 4.502 3.870 -0.249 - 3TET H40 115 4.499 3.958 -0.037 - 3TET H41 116 4.184 3.959 0.471 - 3TET H42 117 4.433 4.278 0.508 - 3TET H43 118 4.329 4.297 0.644 - 3TET H44 119 4.288 4.394 0.505 - 3TET H45 120 4.359 4.295 0.278 - 3TET H46 121 4.383 4.172 0.078 - 3TET H47 122 4.348 3.702 0.150 - 3TET H48 123 4.257 3.473 0.132 - 3TET H49 124 4.044 3.418 0.229 - 3TET H50 125 3.998 3.818 0.363 - 3TET H51 126 3.854 3.478 0.336 - 3TET H52 127 3.774 3.762 0.277 - 3TET H53 128 3.875 3.721 0.517 - 3TET H54 129 3.918 3.552 0.558 - 3TET H55 130 3.752 3.609 0.533 - 3TET H56 131 4.073 3.855 0.004 - 3TET H57 132 4.079 3.770 -0.223 - 4TET C67 133 3.725 3.615 0.151 - 4TET O7 134 3.707 3.493 0.135 - 4TET C68 135 3.703 3.709 0.039 - 4TET C69 136 3.595 3.686 -0.054 - 4TET C70 137 3.570 3.761 -0.167 - 4TET C71 138 3.656 3.870 -0.193 - 4TET C72 139 3.641 3.953 -0.317 - 4TET C73 140 3.624 4.096 -0.327 - 4TET C74 141 3.613 4.154 -0.454 - 4TET C75 142 3.598 4.080 -0.567 - 4TET O8 143 3.586 4.154 -0.684 - 4TET C76 144 3.563 4.086 -0.809 - 4TET C77 145 3.614 3.942 -0.558 - 4TET C78 146 3.634 3.882 -0.432 - 4TET C79 147 3.612 4.180 -0.204 - 4TET C80 148 3.684 4.301 -0.207 - 4TET C81 149 3.684 4.379 -0.094 - 4TET C82 150 3.624 4.338 0.024 - 4TET C83 151 3.548 4.220 0.022 - 4TET C84 152 3.547 4.138 -0.089 - 4TET C85 153 3.479 4.176 0.156 - 4TET N4 154 3.544 4.058 0.209 - 4TET C86 155 3.328 4.149 0.130 - 4TET C87 156 3.760 3.899 -0.099 - 4TET C88 157 3.784 3.817 0.014 - 4TET H58 158 3.526 3.607 -0.029 - 4TET H59 159 3.487 3.736 -0.231 - 4TET H60 160 3.599 4.260 -0.470 - 4TET H61 161 3.663 4.055 -0.842 - 4TET H62 162 3.525 4.163 -0.876 - 4TET H63 163 3.499 3.997 -0.801 - 4TET H64 164 3.598 3.886 -0.649 - 4TET H65 165 3.653 3.775 -0.428 - 4TET H66 166 3.737 4.329 -0.299 - 4TET H67 167 3.734 4.475 -0.094 - 4TET H68 168 3.632 4.392 0.118 - 4TET H69 169 3.492 4.044 -0.087 - 4TET H70 170 3.484 4.264 0.220 - 4TET H71 171 3.519 3.969 0.165 - 4TET H72 172 3.270 4.150 0.224 - 4TET H73 173 3.319 4.055 0.076 - 4TET H74 174 3.288 4.229 0.067 - 4TET H75 175 3.823 3.986 -0.114 - 4TET H76 176 3.869 3.843 0.076 - 5CAP C89 177 4.370 2.837 0.947 - 5CAP O9 178 4.350 2.791 0.814 - 5CAP H77 179 4.287 2.792 1.004 - 5CAP H78 180 4.369 2.946 0.950 - 5CAP H79 181 4.461 2.797 0.991 - 6CAP C90 182 3.869 4.318 0.400 - 6CAP C91 183 3.842 4.178 0.368 - 6CAP C92 184 3.887 4.095 0.491 - 6CAP C93 185 3.912 4.134 0.239 - 6CAP O10 186 3.699 4.176 0.336 - 6CAP C94 187 3.649 4.054 0.294 - 6CAP O11 188 3.691 3.942 0.329 - 6CAP H80 189 3.972 4.334 0.434 - 6CAP H81 190 3.805 4.355 0.481 - 6CAP H82 191 3.852 4.372 0.307 - 6CAP H83 192 3.981 4.136 0.531 - 6CAP H84 193 3.890 3.990 0.463 - 6CAP H85 194 3.805 4.106 0.563 - 6CAP H86 195 4.021 4.145 0.248 - 6CAP H87 196 3.897 4.031 0.204 - 6CAP H88 197 3.885 4.197 0.154 - 4.30806 4.30806 4.30806 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220600.0 - 197 - 1TET C1 1 4.133 2.611 0.688 - 1TET O1 2 4.016 2.583 0.722 - 1TET C2 3 4.149 2.681 0.556 - 1TET C3 4 4.278 2.713 0.512 - 1TET C4 5 4.298 2.782 0.393 - 1TET C5 6 4.185 2.813 0.309 - 1TET C6 7 4.219 2.877 0.181 - 1TET C7 8 4.149 2.993 0.140 - 1TET C8 9 4.169 3.038 0.005 - 1TET C9 10 4.261 2.971 -0.085 - 1TET O2 11 4.287 3.013 -0.213 - 1TET C10 12 4.205 3.110 -0.280 - 1TET C11 13 4.324 2.861 -0.033 - 1TET C12 14 4.313 2.816 0.096 - 1TET C13 15 4.058 3.077 0.221 - 1TET C14 16 4.095 3.144 0.335 - 1TET C15 17 3.996 3.213 0.403 - 1TET C16 18 3.861 3.218 0.351 - 1TET C17 19 3.819 3.150 0.239 - 1TET C18 20 3.926 3.086 0.172 - 1TET C19 21 3.674 3.142 0.191 - 1TET N1 22 3.682 3.204 0.060 - 1TET C20 23 3.572 3.226 0.268 - 1TET C21 24 4.061 2.778 0.349 - 1TET C22 25 4.040 2.723 0.476 - 1TET H1 26 4.357 2.674 0.576 - 1TET H2 27 4.399 2.804 0.358 - 1TET H3 28 4.127 3.135 -0.020 - 1TET H4 29 4.229 3.212 -0.249 - 1TET H5 30 4.101 3.084 -0.254 - 1TET H6 31 4.217 3.101 -0.389 - 1TET H7 32 4.393 2.793 -0.084 - 1TET H8 33 4.366 2.725 0.124 - 1TET H9 34 4.199 3.140 0.364 - 1TET H10 35 4.016 3.268 0.494 - 1TET H11 36 3.793 3.277 0.410 - 1TET H12 37 3.902 3.037 0.079 - 1TET H13 38 3.640 3.038 0.194 - 1TET H14 39 3.721 3.298 0.056 - 1TET H15 40 3.603 3.329 0.290 - 1TET H16 41 3.534 3.176 0.358 - 1TET H17 42 3.479 3.237 0.211 - 1TET H18 43 3.973 2.799 0.287 - 1TET H19 44 3.937 2.708 0.508 - 2TET C23 45 3.588 3.171 -0.040 - 2TET O3 46 3.520 3.073 -0.019 - 2TET C24 47 3.557 3.258 -0.158 - 2TET C25 48 3.627 3.380 -0.183 - 2TET C26 49 3.622 3.449 -0.308 - 2TET C27 50 3.544 3.404 -0.410 - 2TET C28 51 3.541 3.480 -0.541 - 2TET C29 52 3.657 3.516 -0.614 - 2TET C30 53 3.644 3.584 -0.736 - 2TET C31 54 3.516 3.606 -0.790 - 2TET O4 55 3.495 3.657 -0.917 - 2TET C32 56 3.599 3.712 -0.999 - 2TET C33 57 3.398 3.565 -0.722 - 2TET C34 58 3.416 3.506 -0.599 - 2TET C35 59 3.792 3.484 -0.573 - 2TET C36 60 3.817 3.352 -0.542 - 2TET C37 61 3.943 3.312 -0.494 - 2TET C38 62 4.051 3.402 -0.505 - 2TET C39 63 4.029 3.534 -0.541 - 2TET C40 64 3.895 3.576 -0.571 - 2TET C41 65 4.147 3.626 -0.552 - 2TET N2 66 4.167 3.696 -0.421 - 2TET C42 67 4.132 3.718 -0.669 - 2TET C43 68 3.467 3.290 -0.392 - 2TET C44 69 3.470 3.214 -0.263 - 2TET H20 70 3.699 3.420 -0.112 - 2TET H21 71 3.697 3.527 -0.321 - 2TET H22 72 3.733 3.616 -0.787 - 2TET H23 73 3.638 3.799 -0.944 - 2TET H24 74 3.569 3.741 -1.099 - 2TET H25 75 3.683 3.641 -1.011 - 2TET H26 76 3.300 3.578 -0.765 - 2TET H27 77 3.323 3.478 -0.550 - 2TET H28 78 3.743 3.273 -0.543 - 2TET H29 79 3.967 3.213 -0.455 - 2TET H30 80 4.154 3.377 -0.477 - 2TET H31 81 3.873 3.681 -0.589 - 2TET H32 82 4.232 3.564 -0.578 - 2TET H33 83 4.078 3.724 -0.378 - 2TET H34 84 4.205 3.799 -0.669 - 2TET H35 85 4.040 3.777 -0.652 - 2TET H36 86 4.126 3.671 -0.768 - 2TET H37 87 3.398 3.256 -0.468 - 2TET H38 88 3.413 3.123 -0.255 - 3TET C45 89 4.293 3.733 -0.376 - 3TET O5 90 4.389 3.721 -0.451 - 3TET C46 91 4.315 3.795 -0.246 - 3TET C47 92 4.445 3.834 -0.199 - 3TET C48 93 4.457 3.903 -0.078 - 3TET C49 94 4.347 3.936 -0.002 - 3TET C50 95 4.365 3.992 0.134 - 3TET C51 96 4.315 3.924 0.250 - 3TET C52 97 4.315 3.997 0.373 - 3TET C53 98 4.369 4.127 0.387 - 3TET O6 99 4.368 4.184 0.513 - 3TET C54 100 4.459 4.284 0.554 - 3TET C55 101 4.416 4.188 0.269 - 3TET C56 102 4.420 4.122 0.144 - 3TET C57 103 4.258 3.786 0.239 - 3TET C58 104 4.342 3.677 0.229 - 3TET C59 105 4.285 3.547 0.225 - 3TET C60 106 4.148 3.523 0.255 - 3TET C61 107 4.065 3.634 0.275 - 3TET C62 108 4.124 3.761 0.261 - 3TET C63 109 3.920 3.617 0.308 - 3TET N3 110 3.833 3.683 0.209 - 3TET C64 111 3.896 3.684 0.439 - 3TET C65 112 4.225 3.905 -0.052 - 3TET C66 113 4.207 3.834 -0.170 - 3TET H39 114 4.534 3.820 -0.259 - 3TET H40 115 4.553 3.924 -0.033 - 3TET H41 116 4.269 3.954 0.461 - 3TET H42 117 4.446 4.380 0.503 - 3TET H43 118 4.562 4.251 0.550 - 3TET H44 119 4.439 4.299 0.660 - 3TET H45 120 4.453 4.289 0.270 - 3TET H46 121 4.452 4.178 0.056 - 3TET H47 122 4.449 3.688 0.213 - 3TET H48 123 4.349 3.462 0.208 - 3TET H49 124 4.120 3.420 0.271 - 3TET H50 125 4.059 3.845 0.280 - 3TET H51 126 3.892 3.514 0.331 - 3TET H52 127 3.832 3.784 0.209 - 3TET H53 128 3.907 3.793 0.432 - 3TET H54 129 3.965 3.640 0.511 - 3TET H55 130 3.793 3.662 0.468 - 3TET H56 131 4.133 3.933 -0.001 - 3TET H57 132 4.107 3.805 -0.202 - 4TET C67 133 3.746 3.623 0.122 - 4TET O7 134 3.742 3.500 0.118 - 4TET C68 135 3.676 3.703 0.018 - 4TET C69 136 3.560 3.656 -0.051 - 4TET C70 137 3.510 3.732 -0.158 - 4TET C71 138 3.570 3.855 -0.201 - 4TET C72 139 3.509 3.924 -0.318 - 4TET C73 140 3.492 4.062 -0.324 - 4TET C74 141 3.442 4.118 -0.445 - 4TET C75 142 3.411 4.039 -0.558 - 4TET O8 143 3.358 4.112 -0.661 - 4TET C76 144 3.420 4.102 -0.788 - 4TET C77 145 3.430 3.900 -0.553 - 4TET C78 146 3.475 3.844 -0.434 - 4TET C79 147 3.526 4.156 -0.215 - 4TET C80 148 3.606 4.267 -0.244 - 4TET C81 149 3.655 4.348 -0.142 - 4TET C82 150 3.628 4.325 -0.006 - 4TET C83 151 3.541 4.211 0.019 - 4TET C84 152 3.499 4.124 -0.079 - 4TET C85 153 3.501 4.183 0.159 - 4TET N4 154 3.577 4.068 0.208 - 4TET C86 155 3.348 4.171 0.176 - 4TET C87 156 3.690 3.895 -0.139 - 4TET C88 157 3.748 3.819 -0.031 - 4TET H58 158 3.507 3.565 -0.026 - 4TET H59 159 3.418 3.692 -0.200 - 4TET H60 160 3.422 4.224 -0.453 - 4TET H61 161 3.526 4.129 -0.787 - 4TET H62 162 3.369 4.167 -0.862 - 4TET H63 163 3.407 4.002 -0.832 - 4TET H64 164 3.406 3.833 -0.635 - 4TET H65 165 3.486 3.735 -0.430 - 4TET H66 166 3.645 4.288 -0.344 - 4TET H67 167 3.714 4.437 -0.161 - 4TET H68 168 3.654 4.389 0.078 - 4TET H69 169 3.436 4.039 -0.053 - 4TET H70 170 3.527 4.267 0.222 - 4TET H71 171 3.558 3.979 0.162 - 4TET H72 172 3.343 4.163 0.284 - 4TET H73 173 3.303 4.083 0.127 - 4TET H74 174 3.298 4.264 0.149 - 4TET H75 175 3.736 3.989 -0.168 - 4TET H76 176 3.841 3.853 0.012 - 5CAP C89 177 4.225 2.514 0.883 - 5CAP O9 178 4.247 2.579 0.759 - 5CAP H77 179 4.322 2.476 0.916 - 5CAP H78 180 4.159 2.427 0.878 - 5CAP H79 181 4.182 2.586 0.954 - 6CAP C90 182 3.890 4.367 0.355 - 6CAP C91 183 3.889 4.214 0.338 - 6CAP C92 184 3.908 4.158 0.484 - 6CAP C93 185 4.010 4.177 0.247 - 6CAP O10 186 3.763 4.196 0.281 - 6CAP C94 187 3.707 4.078 0.252 - 6CAP O11 188 3.763 3.966 0.256 - 6CAP H80 189 3.870 4.411 0.257 - 6CAP H81 190 3.992 4.394 0.386 - 6CAP H82 191 3.819 4.399 0.431 - 6CAP H83 192 3.899 4.049 0.488 - 6CAP H84 193 3.828 4.204 0.543 - 6CAP H85 194 4.001 4.192 0.531 - 6CAP H86 195 4.101 4.207 0.297 - 6CAP H87 196 4.014 4.067 0.242 - 6CAP H88 197 4.005 4.215 0.144 - 4.30547 4.30547 4.30547 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220800.0 - 197 - 1TET C1 1 4.275 2.905 0.750 - 1TET O1 2 4.184 2.913 0.827 - 1TET C2 3 4.249 2.882 0.612 - 1TET C3 4 4.358 2.872 0.521 - 1TET C4 5 4.334 2.850 0.385 - 1TET C5 6 4.201 2.845 0.332 - 1TET C6 7 4.184 2.820 0.190 - 1TET C7 8 4.081 2.886 0.113 - 1TET C8 9 4.062 2.837 -0.018 - 1TET C9 10 4.130 2.728 -0.077 - 1TET O2 11 4.104 2.674 -0.200 - 1TET C10 12 4.002 2.735 -0.290 - 1TET C11 13 4.226 2.667 -0.002 - 1TET C12 14 4.256 2.712 0.128 - 1TET C13 15 4.008 3.007 0.157 - 1TET C14 16 4.078 3.107 0.229 - 1TET C15 17 4.006 3.223 0.269 - 1TET C16 18 3.868 3.247 0.239 - 1TET C17 19 3.799 3.149 0.157 - 1TET C18 20 3.872 3.030 0.129 - 1TET C19 21 3.658 3.168 0.106 - 1TET N1 22 3.662 3.256 -0.005 - 1TET C20 23 3.565 3.231 0.216 - 1TET C21 24 4.097 2.850 0.429 - 1TET C22 25 4.122 2.862 0.568 - 1TET H1 26 4.461 2.878 0.553 - 1TET H2 27 4.421 2.852 0.320 - 1TET H3 28 3.996 2.899 -0.078 - 1TET H4 29 3.900 2.711 -0.261 - 1TET H5 30 4.023 2.694 -0.389 - 1TET H6 31 4.015 2.844 -0.295 - 1TET H7 32 4.278 2.584 -0.048 - 1TET H8 33 4.341 2.671 0.181 - 1TET H9 34 4.184 3.101 0.249 - 1TET H10 35 4.058 3.296 0.330 - 1TET H11 36 3.820 3.338 0.270 - 1TET H12 37 3.820 2.958 0.066 - 1TET H13 38 3.610 3.073 0.079 - 1TET H14 39 3.736 3.326 -0.005 - 1TET H15 40 3.461 3.225 0.184 - 1TET H16 41 3.584 3.335 0.245 - 1TET H17 42 3.567 3.164 0.303 - 1TET H18 43 3.995 2.842 0.392 - 1TET H19 44 4.036 2.864 0.635 - 2TET C23 45 3.566 3.262 -0.107 - 2TET O3 46 3.476 3.175 -0.102 - 2TET C24 47 3.584 3.335 -0.231 - 2TET C25 48 3.677 3.442 -0.251 - 2TET C26 49 3.697 3.500 -0.381 - 2TET C27 50 3.624 3.451 -0.492 - 2TET C28 51 3.634 3.512 -0.621 - 2TET C29 52 3.760 3.526 -0.685 - 2TET C30 53 3.768 3.584 -0.816 - 2TET C31 54 3.660 3.621 -0.890 - 2TET O4 55 3.683 3.670 -1.017 - 2TET C32 56 3.571 3.727 -1.087 - 2TET C33 57 3.532 3.600 -0.832 - 2TET C34 58 3.520 3.551 -0.696 - 2TET C35 59 3.885 3.470 -0.631 - 2TET C36 60 3.902 3.339 -0.590 - 2TET C37 61 4.018 3.290 -0.538 - 2TET C38 62 4.133 3.368 -0.531 - 2TET C39 63 4.127 3.498 -0.578 - 2TET C40 64 4.002 3.551 -0.627 - 2TET C41 65 4.254 3.577 -0.589 - 2TET N2 66 4.253 3.672 -0.481 - 2TET C42 67 4.280 3.651 -0.715 - 2TET C43 68 3.526 3.350 -0.473 - 2TET C44 69 3.514 3.294 -0.347 - 2TET H20 70 3.734 3.483 -0.168 - 2TET H21 71 3.769 3.579 -0.393 - 2TET H22 72 3.865 3.597 -0.865 - 2TET H23 73 3.596 3.788 -1.174 - 2TET H24 74 3.516 3.793 -1.019 - 2TET H25 75 3.500 3.647 -1.110 - 2TET H26 76 3.438 3.630 -0.878 - 2TET H27 77 3.421 3.532 -0.657 - 2TET H28 78 3.820 3.268 -0.594 - 2TET H29 79 4.024 3.188 -0.504 - 2TET H30 80 4.230 3.334 -0.494 - 2TET H31 81 3.995 3.650 -0.669 - 2TET H32 82 4.340 3.509 -0.574 - 2TET H33 83 4.177 3.737 -0.468 - 2TET H34 84 4.384 3.685 -0.717 - 2TET H35 85 4.207 3.732 -0.728 - 2TET H36 86 4.254 3.584 -0.798 - 2TET H37 87 3.471 3.309 -0.557 - 2TET H38 88 3.439 3.217 -0.336 - 3TET C45 89 4.365 3.696 -0.400 - 3TET O5 90 4.468 3.630 -0.427 - 3TET C46 91 4.349 3.779 -0.282 - 3TET C47 92 4.465 3.847 -0.240 - 3TET C48 93 4.454 3.928 -0.123 - 3TET C49 94 4.335 3.937 -0.051 - 3TET C50 95 4.331 4.022 0.062 - 3TET C51 96 4.291 3.978 0.189 - 3TET C52 97 4.289 4.066 0.301 - 3TET C53 98 4.321 4.201 0.285 - 3TET O6 99 4.325 4.296 0.384 - 3TET C54 100 4.305 4.257 0.519 - 3TET C55 101 4.360 4.251 0.159 - 3TET C56 102 4.373 4.160 0.052 - 3TET C57 103 4.261 3.835 0.218 - 3TET C58 104 4.356 3.734 0.200 - 3TET C59 105 4.325 3.600 0.219 - 3TET C60 106 4.200 3.566 0.266 - 3TET C61 107 4.100 3.657 0.285 - 3TET C62 108 4.128 3.796 0.262 - 3TET C63 109 3.951 3.620 0.305 - 3TET N3 110 3.867 3.695 0.216 - 3TET C64 111 3.898 3.647 0.455 - 3TET C65 112 4.219 3.866 -0.096 - 3TET C66 113 4.229 3.791 -0.209 - 3TET H39 114 4.558 3.845 -0.296 - 3TET H40 115 4.545 3.977 -0.089 - 3TET H41 116 4.265 4.027 0.399 - 3TET H42 117 4.367 4.172 0.550 - 3TET H43 118 4.200 4.238 0.544 - 3TET H44 119 4.328 4.347 0.577 - 3TET H45 120 4.382 4.356 0.143 - 3TET H46 121 4.405 4.205 -0.041 - 3TET H47 122 4.456 3.764 0.171 - 3TET H48 123 4.392 3.518 0.194 - 3TET H49 124 4.178 3.465 0.298 - 3TET H50 125 4.046 3.866 0.268 - 3TET H51 126 3.939 3.512 0.287 - 3TET H52 127 3.831 3.786 0.242 - 3TET H53 128 3.957 3.595 0.530 - 3TET H54 129 3.795 3.610 0.453 - 3TET H55 130 3.894 3.752 0.483 - 3TET H56 131 4.128 3.873 -0.038 - 3TET H57 132 4.142 3.738 -0.244 - 4TET C67 133 3.806 3.640 0.101 - 4TET O7 134 3.822 3.518 0.074 - 4TET C68 135 3.719 3.721 0.012 - 4TET C69 136 3.601 3.665 -0.044 - 4TET C70 137 3.530 3.736 -0.135 - 4TET C71 138 3.572 3.861 -0.175 - 4TET C72 139 3.500 3.942 -0.277 - 4TET C73 140 3.464 4.079 -0.268 - 4TET C74 141 3.399 4.139 -0.372 - 4TET C75 142 3.366 4.072 -0.488 - 4TET O8 143 3.321 4.143 -0.598 - 4TET C76 144 3.291 4.070 -0.718 - 4TET C77 145 3.397 3.935 -0.490 - 4TET C78 146 3.458 3.869 -0.386 - 4TET C79 147 3.489 4.155 -0.139 - 4TET C80 148 3.528 4.288 -0.131 - 4TET C81 149 3.553 4.353 -0.012 - 4TET C82 150 3.531 4.291 0.109 - 4TET C83 151 3.478 4.167 0.112 - 4TET C84 152 3.461 4.098 -0.008 - 4TET C85 153 3.464 4.097 0.241 - 4TET N4 154 3.574 4.008 0.254 - 4TET C86 155 3.336 4.010 0.256 - 4TET C87 156 3.689 3.919 -0.124 - 4TET C88 157 3.760 3.852 -0.020 - 4TET H58 158 3.557 3.575 -0.001 - 4TET H59 159 3.437 3.695 -0.174 - 4TET H60 160 3.377 4.246 -0.365 - 4TET H61 161 3.247 4.140 -0.791 - 4TET H62 162 3.233 3.986 -0.679 - 4TET H63 163 3.384 4.030 -0.759 - 4TET H64 164 3.381 3.880 -0.581 - 4TET H65 165 3.493 3.768 -0.397 - 4TET H66 166 3.552 4.338 -0.225 - 4TET H67 167 3.597 4.451 -0.006 - 4TET H68 168 3.537 4.350 0.199 - 4TET H69 169 3.420 3.998 -0.014 - 4TET H70 170 3.462 4.168 0.324 - 4TET H71 171 3.591 3.943 0.178 - 4TET H72 172 3.325 3.979 0.359 - 4TET H73 173 3.351 3.920 0.194 - 4TET H74 174 3.250 4.063 0.214 - 4TET H75 175 3.732 4.014 -0.154 - 4TET H76 176 3.852 3.888 0.022 - 5CAP C89 177 4.439 2.959 0.916 - 5CAP O9 178 4.402 2.934 0.778 - 5CAP H77 179 4.390 3.052 0.948 - 5CAP H78 180 4.546 2.974 0.928 - 5CAP H79 181 4.406 2.876 0.978 - 6CAP C90 182 3.765 4.292 0.590 - 6CAP C91 183 3.795 4.163 0.511 - 6CAP C92 184 3.821 4.048 0.611 - 6CAP C93 185 3.918 4.198 0.425 - 6CAP O10 186 3.682 4.135 0.425 - 6CAP C94 187 3.684 4.035 0.332 - 6CAP O11 188 3.775 3.957 0.317 - 6CAP H80 189 3.736 4.373 0.523 - 6CAP H81 190 3.858 4.326 0.639 - 6CAP H82 191 3.682 4.271 0.658 - 6CAP H83 192 3.894 4.085 0.685 - 6CAP H84 193 3.863 3.958 0.565 - 6CAP H85 194 3.729 4.029 0.668 - 6CAP H86 195 3.992 4.257 0.480 - 6CAP H87 196 3.972 4.109 0.393 - 6CAP H88 197 3.886 4.248 0.334 - 4.31249 4.31249 4.31249 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 221000.0 - 197 - 1TET C1 1 4.072 2.840 0.773 - 1TET O1 2 3.957 2.833 0.814 - 1TET C2 3 4.097 2.833 0.628 - 1TET C3 4 4.231 2.812 0.573 - 1TET C4 5 4.244 2.798 0.432 - 1TET C5 6 4.125 2.799 0.346 - 1TET C6 7 4.140 2.791 0.200 - 1TET C7 8 4.079 2.882 0.111 - 1TET C8 9 4.090 2.862 -0.025 - 1TET C9 10 4.163 2.753 -0.078 - 1TET O2 11 4.174 2.743 -0.213 - 1TET C10 12 4.123 2.619 -0.275 - 1TET C11 13 4.237 2.678 0.008 - 1TET C12 14 4.226 2.697 0.145 - 1TET C13 15 4.012 2.998 0.162 - 1TET C14 16 4.075 3.086 0.251 - 1TET C15 17 4.014 3.205 0.289 - 1TET C16 18 3.885 3.234 0.264 - 1TET C17 19 3.821 3.155 0.166 - 1TET C18 20 3.888 3.042 0.111 - 1TET C19 21 3.683 3.184 0.115 - 1TET N1 22 3.694 3.264 -0.004 - 1TET C20 23 3.594 3.255 0.222 - 1TET C21 24 4.006 2.824 0.405 - 1TET C22 25 3.986 2.833 0.545 - 1TET H1 26 4.313 2.814 0.643 - 1TET H2 27 4.339 2.784 0.381 - 1TET H3 28 4.055 2.934 -0.099 - 1TET H4 29 4.019 2.634 -0.304 - 1TET H5 30 4.126 2.531 -0.210 - 1TET H6 31 4.188 2.595 -0.360 - 1TET H7 32 4.303 2.598 -0.024 - 1TET H8 33 4.282 2.635 0.214 - 1TET H9 34 4.172 3.063 0.295 - 1TET H10 35 4.070 3.263 0.363 - 1TET H11 36 3.837 3.314 0.319 - 1TET H12 37 3.842 2.977 0.037 - 1TET H13 38 3.645 3.084 0.094 - 1TET H14 39 3.748 3.351 0.003 - 1TET H15 40 3.487 3.230 0.209 - 1TET H16 41 3.596 3.363 0.211 - 1TET H17 42 3.614 3.223 0.325 - 1TET H18 43 3.915 2.825 0.346 - 1TET H19 44 3.882 2.839 0.575 - 2TET C23 45 3.648 3.225 -0.132 - 2TET O3 46 3.595 3.119 -0.144 - 2TET C24 47 3.661 3.308 -0.252 - 2TET C25 48 3.758 3.406 -0.266 - 2TET C26 49 3.774 3.480 -0.385 - 2TET C27 50 3.693 3.452 -0.501 - 2TET C28 51 3.710 3.527 -0.632 - 2TET C29 52 3.834 3.536 -0.701 - 2TET C30 53 3.840 3.613 -0.819 - 2TET C31 54 3.727 3.673 -0.873 - 2TET O4 55 3.741 3.740 -0.987 - 2TET C32 56 3.674 3.870 -0.984 - 2TET C33 57 3.606 3.658 -0.810 - 2TET C34 58 3.598 3.590 -0.686 - 2TET C35 59 3.956 3.474 -0.656 - 2TET C36 60 3.959 3.341 -0.609 - 2TET C37 61 4.073 3.286 -0.558 - 2TET C38 62 4.192 3.350 -0.558 - 2TET C39 63 4.196 3.478 -0.617 - 2TET C40 64 4.073 3.536 -0.665 - 2TET C41 65 4.326 3.555 -0.619 - 2TET N2 66 4.321 3.643 -0.504 - 2TET C42 67 4.345 3.635 -0.747 - 2TET C43 68 3.587 3.358 -0.484 - 2TET C44 69 3.577 3.289 -0.361 - 2TET H20 70 3.827 3.412 -0.183 - 2TET H21 71 3.852 3.555 -0.376 - 2TET H22 72 3.933 3.638 -0.870 - 2TET H23 73 3.728 3.932 -1.056 - 2TET H24 74 3.678 3.923 -0.888 - 2TET H25 75 3.569 3.874 -1.015 - 2TET H26 76 3.519 3.692 -0.866 - 2TET H27 77 3.508 3.588 -0.626 - 2TET H28 78 3.865 3.290 -0.609 - 2TET H29 79 4.067 3.189 -0.508 - 2TET H30 80 4.279 3.297 -0.519 - 2TET H31 81 4.063 3.634 -0.709 - 2TET H32 82 4.406 3.480 -0.617 - 2TET H33 83 4.232 3.647 -0.455 - 2TET H34 84 4.303 3.568 -0.823 - 2TET H35 85 4.448 3.654 -0.782 - 2TET H36 86 4.297 3.732 -0.755 - 2TET H37 87 3.511 3.336 -0.558 - 2TET H38 88 3.499 3.214 -0.348 - 3TET C45 89 4.419 3.720 -0.452 - 3TET O5 90 4.533 3.716 -0.510 - 3TET C46 91 4.397 3.799 -0.329 - 3TET C47 92 4.492 3.898 -0.283 - 3TET C48 93 4.468 3.975 -0.167 - 3TET C49 94 4.350 3.964 -0.086 - 3TET C50 95 4.338 4.047 0.030 - 3TET C51 96 4.285 3.998 0.156 - 3TET C52 97 4.248 4.092 0.253 - 3TET C53 98 4.278 4.229 0.245 - 3TET O6 99 4.236 4.307 0.349 - 3TET C54 100 4.257 4.444 0.340 - 3TET C55 101 4.337 4.277 0.125 - 3TET C56 102 4.364 4.186 0.021 - 3TET C57 103 4.267 3.860 0.178 - 3TET C58 104 4.368 3.765 0.151 - 3TET C59 105 4.346 3.630 0.168 - 3TET C60 106 4.220 3.576 0.209 - 3TET C61 107 4.122 3.672 0.241 - 3TET C62 108 4.149 3.808 0.222 - 3TET C63 109 3.982 3.622 0.283 - 3TET N3 110 3.879 3.679 0.193 - 3TET C64 111 3.958 3.661 0.431 - 3TET C65 112 4.260 3.863 -0.135 - 3TET C66 113 4.283 3.791 -0.251 - 3TET H39 114 4.582 3.909 -0.343 - 3TET H40 115 4.547 4.045 -0.138 - 3TET H41 116 4.198 4.058 0.343 - 3TET H42 117 4.200 4.495 0.261 - 3TET H43 118 4.364 4.466 0.334 - 3TET H44 119 4.227 4.494 0.432 - 3TET H45 120 4.367 4.380 0.116 - 3TET H46 121 4.407 4.231 -0.068 - 3TET H47 122 4.462 3.800 0.110 - 3TET H48 123 4.427 3.563 0.147 - 3TET H49 124 4.205 3.472 0.236 - 3TET H50 125 4.064 3.875 0.235 - 3TET H51 126 3.977 3.512 0.283 - 3TET H52 127 3.858 3.777 0.206 - 3TET H53 128 4.033 3.616 0.496 - 3TET H54 129 3.859 3.632 0.470 - 3TET H55 130 3.968 3.767 0.449 - 3TET H56 131 4.168 3.844 -0.083 - 3TET H57 132 4.205 3.721 -0.280 - 4TET C67 133 3.810 3.611 0.096 - 4TET O7 134 3.836 3.499 0.066 - 4TET C68 135 3.710 3.688 0.025 - 4TET C69 136 3.585 3.629 -0.017 - 4TET C70 137 3.496 3.702 -0.095 - 4TET C71 138 3.521 3.830 -0.136 - 4TET C72 139 3.420 3.901 -0.221 - 4TET C73 140 3.391 4.041 -0.213 - 4TET C74 141 3.300 4.101 -0.301 - 4TET C75 142 3.240 4.022 -0.402 - 4TET O8 143 3.157 4.069 -0.495 - 4TET C76 144 3.083 4.189 -0.460 - 4TET C77 145 3.269 3.886 -0.413 - 4TET C78 146 3.355 3.830 -0.323 - 4TET C79 147 3.439 4.119 -0.091 - 4TET C80 148 3.476 4.258 -0.096 - 4TET C81 149 3.510 4.330 0.020 - 4TET C82 150 3.513 4.262 0.144 - 4TET C83 151 3.481 4.123 0.149 - 4TET C84 152 3.434 4.059 0.032 - 4TET C85 153 3.470 4.055 0.287 - 4TET N4 154 3.582 3.965 0.289 - 4TET C86 155 3.346 3.969 0.310 - 4TET C87 156 3.645 3.878 -0.102 - 4TET C88 157 3.739 3.820 -0.017 - 4TET H58 158 3.570 3.526 0.010 - 4TET H59 159 3.403 3.653 -0.119 - 4TET H60 160 3.280 4.207 -0.286 - 4TET H61 161 3.154 4.272 -0.455 - 4TET H62 162 3.041 4.175 -0.359 - 4TET H63 163 2.999 4.212 -0.526 - 4TET H64 164 3.218 3.828 -0.489 - 4TET H65 165 3.372 3.723 -0.334 - 4TET H66 166 3.472 4.311 -0.190 - 4TET H67 167 3.550 4.429 0.002 - 4TET H68 168 3.545 4.314 0.232 - 4TET H69 169 3.399 3.956 0.033 - 4TET H70 170 3.475 4.132 0.364 - 4TET H71 171 3.590 3.894 0.215 - 4TET H72 172 3.347 3.883 0.242 - 4TET H73 173 3.253 4.027 0.305 - 4TET H74 174 3.353 3.928 0.410 - 4TET H75 175 3.664 3.982 -0.128 - 4TET H76 176 3.832 3.871 -0.002 - 5CAP C89 177 4.171 2.870 0.996 - 5CAP O9 178 4.183 2.844 0.851 - 5CAP H77 179 4.246 2.820 1.057 - 5CAP H78 180 4.077 2.828 1.036 - 5CAP H79 181 4.164 2.979 1.008 - 6CAP C90 182 3.822 4.274 0.549 - 6CAP C91 183 3.840 4.167 0.440 - 6CAP C92 184 3.947 4.066 0.492 - 6CAP C93 185 3.890 4.250 0.317 - 6CAP O10 186 3.718 4.097 0.427 - 6CAP C94 187 3.703 4.005 0.330 - 6CAP O11 188 3.792 3.943 0.272 - 6CAP H80 189 3.750 4.346 0.507 - 6CAP H81 190 3.912 4.333 0.573 - 6CAP H82 191 3.783 4.231 0.642 - 6CAP H83 192 3.984 4.004 0.411 - 6CAP H84 193 3.909 3.998 0.569 - 6CAP H85 194 4.035 4.117 0.533 - 6CAP H86 195 3.989 4.287 0.344 - 6CAP H87 196 3.905 4.180 0.235 - 6CAP H88 197 3.812 4.322 0.286 - 4.32648 4.32648 4.32648 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 221200.0 - 197 - 1TET C1 1 4.302 2.725 0.718 - 1TET O1 2 4.231 2.781 0.803 - 1TET C2 3 4.264 2.742 0.575 - 1TET C3 4 4.144 2.802 0.538 - 1TET C4 5 4.112 2.810 0.406 - 1TET C5 6 4.190 2.756 0.299 - 1TET C6 7 4.141 2.749 0.160 - 1TET C7 8 4.069 2.848 0.088 - 1TET C8 9 4.035 2.829 -0.046 - 1TET C9 10 4.065 2.711 -0.116 - 1TET O2 11 4.026 2.709 -0.246 - 1TET C10 12 4.073 2.605 -0.325 - 1TET C11 13 4.132 2.608 -0.042 - 1TET C12 14 4.166 2.629 0.090 - 1TET C13 15 4.025 2.972 0.152 - 1TET C14 16 4.119 3.056 0.201 - 1TET C15 17 4.080 3.176 0.264 - 1TET C16 18 3.946 3.216 0.260 - 1TET C17 19 3.844 3.138 0.196 - 1TET C18 20 3.887 3.015 0.146 - 1TET C19 21 3.700 3.175 0.189 - 1TET N1 22 3.675 3.263 0.071 - 1TET C20 23 3.645 3.239 0.314 - 1TET C21 24 4.310 2.697 0.335 - 1TET C22 25 4.346 2.693 0.474 - 1TET H1 26 4.074 2.841 0.611 - 1TET H2 27 4.016 2.856 0.385 - 1TET H3 28 3.987 2.912 -0.096 - 1TET H4 29 4.078 2.634 -0.431 - 1TET H5 30 4.007 2.518 -0.315 - 1TET H6 31 4.175 2.575 -0.299 - 1TET H7 32 4.167 2.518 -0.091 - 1TET H8 33 4.218 2.548 0.141 - 1TET H9 34 4.224 3.028 0.196 - 1TET H10 35 4.153 3.237 0.316 - 1TET H11 36 3.905 3.306 0.305 - 1TET H12 37 3.814 2.956 0.092 - 1TET H13 38 3.650 3.079 0.181 - 1TET H14 39 3.736 3.345 0.066 - 1TET H15 40 3.682 3.182 0.400 - 1TET H16 41 3.536 3.239 0.317 - 1TET H17 42 3.685 3.341 0.326 - 1TET H18 43 4.375 2.645 0.265 - 1TET H19 44 4.447 2.666 0.503 - 2TET C23 45 3.619 3.213 -0.047 - 2TET O3 46 3.559 3.106 -0.044 - 2TET C24 47 3.618 3.283 -0.178 - 2TET C25 48 3.701 3.397 -0.203 - 2TET C26 49 3.697 3.473 -0.324 - 2TET C27 50 3.615 3.431 -0.425 - 2TET C28 51 3.608 3.499 -0.555 - 2TET C29 52 3.729 3.538 -0.633 - 2TET C30 53 3.696 3.608 -0.754 - 2TET C31 54 3.567 3.629 -0.799 - 2TET O4 55 3.529 3.700 -0.913 - 2TET C32 56 3.632 3.756 -0.996 - 2TET C33 57 3.461 3.596 -0.715 - 2TET C34 58 3.474 3.535 -0.594 - 2TET C35 59 3.868 3.509 -0.593 - 2TET C36 60 3.905 3.381 -0.542 - 2TET C37 61 4.039 3.348 -0.517 - 2TET C38 62 4.135 3.452 -0.536 - 2TET C39 63 4.104 3.579 -0.587 - 2TET C40 64 3.966 3.609 -0.609 - 2TET C41 65 4.213 3.683 -0.598 - 2TET N2 66 4.205 3.773 -0.485 - 2TET C42 67 4.206 3.765 -0.731 - 2TET C43 68 3.538 3.312 -0.408 - 2TET C44 69 3.537 3.242 -0.282 - 2TET H20 70 3.772 3.422 -0.125 - 2TET H21 71 3.763 3.556 -0.346 - 2TET H22 72 3.781 3.644 -0.812 - 2TET H23 73 3.708 3.825 -0.956 - 2TET H24 74 3.583 3.809 -1.078 - 2TET H25 75 3.690 3.671 -1.035 - 2TET H26 76 3.362 3.631 -0.744 - 2TET H27 77 3.388 3.518 -0.531 - 2TET H28 78 3.831 3.304 -0.522 - 2TET H29 79 4.067 3.250 -0.479 - 2TET H30 80 4.236 3.422 -0.510 - 2TET H31 81 3.934 3.710 -0.631 - 2TET H32 82 4.308 3.629 -0.593 - 2TET H33 83 4.115 3.779 -0.439 - 2TET H34 84 4.280 3.845 -0.742 - 2TET H35 85 4.104 3.801 -0.742 - 2TET H36 86 4.221 3.690 -0.809 - 2TET H37 87 3.470 3.279 -0.485 - 2TET H38 88 3.477 3.154 -0.265 - 3TET C45 89 4.316 3.791 -0.404 - 3TET O5 90 4.428 3.774 -0.449 - 3TET C46 91 4.299 3.850 -0.272 - 3TET C47 92 4.172 3.850 -0.209 - 3TET C48 93 4.155 3.912 -0.082 - 3TET C49 94 4.263 3.981 -0.027 - 3TET C50 95 4.260 4.054 0.103 - 3TET C51 96 4.210 3.989 0.223 - 3TET C52 97 4.208 4.064 0.341 - 3TET C53 98 4.261 4.189 0.351 - 3TET O6 99 4.253 4.254 0.475 - 3TET C54 100 4.255 4.400 0.471 - 3TET C55 101 4.318 4.248 0.231 - 3TET C56 102 4.309 4.184 0.115 - 3TET C57 103 4.183 3.845 0.237 - 3TET C58 104 4.277 3.742 0.197 - 3TET C59 105 4.247 3.608 0.217 - 3TET C60 106 4.131 3.574 0.286 - 3TET C61 107 4.040 3.676 0.325 - 3TET C62 108 4.066 3.806 0.299 - 3TET C63 109 3.900 3.638 0.386 - 3TET N3 110 3.806 3.695 0.292 - 3TET C64 111 3.858 3.706 0.521 - 3TET C65 112 4.388 3.975 -0.089 - 3TET C66 113 4.405 3.908 -0.213 - 3TET H39 114 4.085 3.805 -0.255 - 3TET H40 115 4.061 3.906 -0.029 - 3TET H41 116 4.172 4.012 0.430 - 3TET H42 117 4.233 4.442 0.570 - 3TET H43 118 4.182 4.434 0.397 - 3TET H44 119 4.354 4.441 0.446 - 3TET H45 120 4.361 4.347 0.235 - 3TET H46 121 4.341 4.235 0.024 - 3TET H47 122 4.375 3.775 0.165 - 3TET H48 123 4.312 3.529 0.182 - 3TET H49 124 4.107 3.470 0.307 - 3TET H50 125 3.988 3.881 0.309 - 3TET H51 126 3.878 3.531 0.396 - 3TET H52 127 3.812 3.797 0.286 - 3TET H53 128 3.910 3.659 0.604 - 3TET H54 129 3.750 3.705 0.534 - 3TET H55 130 3.887 3.811 0.519 - 3TET H56 131 4.475 4.031 -0.055 - 3TET H57 132 4.500 3.912 -0.265 - 4TET C67 133 3.768 3.625 0.179 - 4TET O7 134 3.772 3.499 0.178 - 4TET C68 135 3.708 3.699 0.062 - 4TET C69 136 3.602 3.643 -0.012 - 4TET C70 137 3.543 3.714 -0.115 - 4TET C71 138 3.604 3.840 -0.152 - 4TET C72 139 3.554 3.919 -0.274 - 4TET C73 140 3.530 4.060 -0.283 - 4TET C74 141 3.501 4.115 -0.410 - 4TET C75 142 3.477 4.035 -0.523 - 4TET O8 143 3.444 4.095 -0.639 - 4TET C76 144 3.409 4.003 -0.745 - 4TET C77 145 3.497 3.893 -0.510 - 4TET C78 146 3.528 3.841 -0.385 - 4TET C79 147 3.541 4.149 -0.168 - 4TET C80 148 3.606 4.266 -0.184 - 4TET C81 149 3.626 4.349 -0.075 - 4TET C82 150 3.575 4.318 0.048 - 4TET C83 151 3.504 4.200 0.066 - 4TET C84 152 3.490 4.116 -0.047 - 4TET C85 153 3.454 4.153 0.200 - 4TET N4 154 3.554 4.060 0.252 - 4TET C86 155 3.315 4.098 0.187 - 4TET C87 156 3.722 3.886 -0.089 - 4TET C88 157 3.769 3.819 0.029 - 4TET H58 158 3.572 3.540 0.008 - 4TET H59 159 3.461 3.677 -0.175 - 4TET H60 160 3.472 4.220 -0.416 - 4TET H61 161 3.497 3.949 -0.780 - 4TET H62 162 3.357 4.054 -0.827 - 4TET H63 163 3.329 3.937 -0.708 - 4TET H64 164 3.490 3.821 -0.589 - 4TET H65 165 3.556 3.736 -0.388 - 4TET H66 166 3.645 4.295 -0.281 - 4TET H67 167 3.681 4.442 -0.089 - 4TET H68 168 3.601 4.383 0.132 - 4TET H69 169 3.442 4.018 -0.035 - 4TET H70 170 3.445 4.243 0.262 - 4TET H71 171 3.517 3.968 0.277 - 4TET H72 172 3.272 4.069 0.284 - 4TET H73 173 3.313 4.005 0.130 - 4TET H74 174 3.241 4.166 0.144 - 4TET H75 175 3.775 3.977 -0.115 - 4TET H76 176 3.862 3.844 0.076 - 5CAP C89 177 4.452 2.663 0.886 - 5CAP O9 178 4.421 2.661 0.748 - 5CAP H77 179 4.470 2.763 0.925 - 5CAP H78 180 4.543 2.607 0.905 - 5CAP H79 181 4.372 2.613 0.941 - 6CAP C90 182 3.919 4.227 0.244 - 6CAP C91 183 3.832 4.260 0.367 - 6CAP C92 184 3.829 4.412 0.358 - 6CAP C93 185 3.881 4.207 0.503 - 6CAP O10 186 3.695 4.217 0.349 - 6CAP C94 187 3.667 4.092 0.316 - 6CAP O11 188 3.738 3.989 0.333 - 6CAP H80 189 4.005 4.295 0.242 - 6CAP H81 190 3.866 4.236 0.150 - 6CAP H82 191 3.957 4.125 0.257 - 6CAP H83 192 3.767 4.459 0.281 - 6CAP H84 193 3.928 4.457 0.349 - 6CAP H85 194 3.787 4.455 0.450 - 6CAP H86 195 3.976 4.260 0.517 - 6CAP H87 196 3.805 4.230 0.578 - 6CAP H88 197 3.902 4.100 0.500 - 4.33441 4.33441 4.33441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 221600.0 - 197 - 1TET C1 1 4.331 2.668 -0.082 - 1TET O1 2 4.387 2.565 -0.040 - 1TET C2 3 4.303 2.777 0.019 - 1TET C3 4 4.358 2.769 0.146 - 1TET C4 5 4.343 2.867 0.241 - 1TET C5 6 4.254 2.975 0.221 - 1TET C6 7 4.239 3.085 0.315 - 1TET C7 8 4.114 3.130 0.355 - 1TET C8 9 4.104 3.246 0.436 - 1TET C9 10 4.216 3.315 0.481 - 1TET O2 11 4.190 3.433 0.545 - 1TET C10 12 4.290 3.527 0.561 - 1TET C11 13 4.344 3.265 0.446 - 1TET C12 14 4.354 3.147 0.360 - 1TET C13 15 3.983 3.065 0.325 - 1TET C14 16 3.969 2.926 0.332 - 1TET C15 17 3.854 2.858 0.297 - 1TET C16 18 3.746 2.931 0.269 - 1TET C17 19 3.746 3.071 0.262 - 1TET C18 20 3.869 3.139 0.293 - 1TET C19 21 3.621 3.149 0.224 - 1TET N1 22 3.632 3.209 0.088 - 1TET C20 23 3.593 3.256 0.332 - 1TET C21 24 4.198 2.981 0.090 - 1TET C22 25 4.221 2.887 -0.013 - 1TET H1 26 4.419 2.683 0.175 - 1TET H2 27 4.397 2.847 0.332 - 1TET H3 28 4.006 3.286 0.458 - 1TET H4 29 4.254 3.621 0.606 - 1TET H5 30 4.334 3.556 0.464 - 1TET H6 31 4.373 3.485 0.618 - 1TET H7 32 4.432 3.316 0.482 - 1TET H8 33 4.457 3.118 0.338 - 1TET H9 34 4.057 2.863 0.347 - 1TET H10 35 3.842 2.751 0.288 - 1TET H11 36 3.657 2.872 0.249 - 1TET H12 37 3.875 3.248 0.287 - 1TET H13 38 3.534 3.082 0.222 - 1TET H14 39 3.691 3.290 0.071 - 1TET H15 40 3.492 3.290 0.305 - 1TET H16 41 3.653 3.347 0.336 - 1TET H17 42 3.590 3.203 0.428 - 1TET H18 43 4.127 3.060 0.067 - 1TET H19 44 4.173 2.904 -0.109 - 2TET C23 45 3.563 3.160 -0.018 - 2TET O3 46 3.487 3.061 -0.010 - 2TET C24 47 3.549 3.232 -0.143 - 2TET C25 48 3.646 3.324 -0.182 - 2TET C26 49 3.628 3.407 -0.293 - 2TET C27 50 3.520 3.392 -0.381 - 2TET C28 51 3.501 3.478 -0.504 - 2TET C29 52 3.606 3.515 -0.592 - 2TET C30 53 3.577 3.611 -0.693 - 2TET C31 54 3.446 3.658 -0.712 - 2TET O4 55 3.432 3.752 -0.806 - 2TET C32 56 3.355 3.715 -0.920 - 2TET C33 57 3.346 3.611 -0.632 - 2TET C34 58 3.370 3.529 -0.524 - 2TET C35 59 3.753 3.468 -0.576 - 2TET C36 60 3.784 3.334 -0.557 - 2TET C37 61 3.917 3.287 -0.559 - 2TET C38 62 4.021 3.383 -0.576 - 2TET C39 63 3.998 3.519 -0.588 - 2TET C40 64 3.863 3.559 -0.588 - 2TET C41 65 4.117 3.616 -0.597 - 2TET N2 66 4.144 3.681 -0.470 - 2TET C42 67 4.098 3.711 -0.711 - 2TET C43 68 3.426 3.291 -0.342 - 2TET C44 69 3.438 3.215 -0.226 - 2TET H20 70 3.736 3.344 -0.124 - 2TET H21 71 3.701 3.488 -0.300 - 2TET H22 72 3.664 3.649 -0.748 - 2TET H23 73 3.359 3.792 -0.996 - 2TET H24 74 3.249 3.705 -0.895 - 2TET H25 75 3.401 3.626 -0.963 - 2TET H26 76 3.243 3.633 -0.657 - 2TET H27 77 3.289 3.499 -0.458 - 2TET H28 78 3.705 3.260 -0.541 - 2TET H29 79 3.937 3.184 -0.534 - 2TET H30 80 4.124 3.348 -0.580 - 2TET H31 81 3.833 3.661 -0.611 - 2TET H32 82 4.199 3.553 -0.630 - 2TET H33 83 4.085 3.664 -0.389 - 2TET H34 84 4.039 3.657 -0.786 - 2TET H35 85 4.192 3.738 -0.761 - 2TET H36 86 4.037 3.798 -0.686 - 2TET H37 87 3.339 3.266 -0.402 - 2TET H38 88 3.360 3.144 -0.202 - 3TET C45 89 4.270 3.735 -0.442 - 3TET O5 90 4.348 3.762 -0.533 - 3TET C46 91 4.292 3.781 -0.306 - 3TET C47 92 4.184 3.796 -0.213 - 3TET C48 93 4.221 3.835 -0.081 - 3TET C49 94 4.354 3.851 -0.038 - 3TET C50 95 4.389 3.886 0.106 - 3TET C51 96 4.332 3.819 0.216 - 3TET C52 97 4.377 3.851 0.345 - 3TET C53 98 4.459 3.958 0.370 - 3TET O6 99 4.498 3.982 0.500 - 3TET C54 100 4.566 4.096 0.536 - 3TET C55 101 4.508 4.035 0.261 - 3TET C56 102 4.468 4.001 0.131 - 3TET C57 103 4.246 3.704 0.201 - 3TET C58 104 4.294 3.588 0.132 - 3TET C59 105 4.218 3.467 0.126 - 3TET C60 106 4.093 3.471 0.189 - 3TET C61 107 4.044 3.588 0.253 - 3TET C62 108 4.122 3.703 0.260 - 3TET C63 109 3.903 3.578 0.321 - 3TET N3 110 3.806 3.645 0.236 - 3TET C64 111 3.911 3.629 0.458 - 3TET C65 112 4.454 3.854 -0.137 - 3TET C66 113 4.420 3.819 -0.268 - 3TET H39 114 4.082 3.771 -0.239 - 3TET H40 115 4.145 3.842 -0.004 - 3TET H41 116 4.344 3.796 0.433 - 3TET H42 117 4.590 4.099 0.643 - 3TET H43 118 4.512 4.186 0.505 - 3TET H44 119 4.663 4.099 0.485 - 3TET H45 120 4.564 4.126 0.280 - 3TET H46 121 4.507 4.063 0.051 - 3TET H47 122 4.391 3.595 0.085 - 3TET H48 123 4.252 3.381 0.069 - 3TET H49 124 4.033 3.381 0.184 - 3TET H50 125 4.095 3.790 0.320 - 3TET H51 126 3.877 3.472 0.331 - 3TET H52 127 3.798 3.746 0.244 - 3TET H53 128 3.938 3.734 0.451 - 3TET H54 129 3.981 3.576 0.523 - 3TET H55 130 3.815 3.616 0.510 - 3TET H56 131 4.558 3.873 -0.112 - 3TET H57 132 4.496 3.826 -0.345 - 4TET C67 133 3.770 3.593 0.112 - 4TET O7 134 3.784 3.469 0.089 - 4TET C68 135 3.726 3.687 0.008 - 4TET C69 136 3.627 3.654 -0.082 - 4TET C70 137 3.588 3.742 -0.186 - 4TET C71 138 3.651 3.861 -0.206 - 4TET C72 139 3.606 3.949 -0.321 - 4TET C73 140 3.591 4.092 -0.314 - 4TET C74 141 3.553 4.160 -0.433 - 4TET C75 142 3.524 4.092 -0.554 - 4TET O8 143 3.480 4.150 -0.669 - 4TET C76 144 3.484 4.294 -0.688 - 4TET C77 145 3.540 3.957 -0.554 - 4TET C78 146 3.572 3.885 -0.439 - 4TET C79 147 3.606 4.177 -0.196 - 4TET C80 148 3.698 4.280 -0.185 - 4TET C81 149 3.722 4.348 -0.065 - 4TET C82 150 3.658 4.308 0.051 - 4TET C83 151 3.570 4.204 0.043 - 4TET C84 152 3.545 4.135 -0.079 - 4TET C85 153 3.506 4.158 0.173 - 4TET N4 154 3.564 4.032 0.211 - 4TET C86 155 3.353 4.144 0.163 - 4TET C87 156 3.750 3.899 -0.114 - 4TET C88 157 3.783 3.813 -0.008 - 4TET H58 158 3.578 3.559 -0.065 - 4TET H59 159 3.511 3.710 -0.254 - 4TET H60 160 3.547 4.268 -0.424 - 4TET H61 161 3.504 4.305 -0.794 - 4TET H62 162 3.563 4.344 -0.632 - 4TET H63 163 3.386 4.340 -0.666 - 4TET H64 164 3.519 3.902 -0.644 - 4TET H65 165 3.567 3.777 -0.444 - 4TET H66 166 3.763 4.312 -0.266 - 4TET H67 167 3.789 4.432 -0.056 - 4TET H68 168 3.674 4.359 0.146 - 4TET H69 169 3.471 4.057 -0.081 - 4TET H70 170 3.524 4.230 0.254 - 4TET H71 171 3.568 3.958 0.141 - 4TET H72 172 3.308 4.138 0.263 - 4TET H73 173 3.332 4.059 0.098 - 4TET H74 174 3.314 4.239 0.126 - 4TET H75 175 3.805 3.992 -0.122 - 4TET H76 176 3.865 3.839 0.058 - 5CAP C89 177 4.348 2.599 -0.304 - 5CAP O9 178 4.293 2.692 -0.208 - 5CAP H77 179 4.456 2.581 -0.295 - 5CAP H78 180 4.327 2.637 -0.403 - 5CAP H79 181 4.291 2.507 -0.295 - 6CAP C90 182 3.743 3.962 0.597 - 6CAP C91 183 3.755 4.096 0.523 - 6CAP C92 184 3.895 4.114 0.470 - 6CAP C93 185 3.725 4.219 0.618 - 6CAP O10 186 3.661 4.112 0.415 - 6CAP C94 187 3.657 4.020 0.311 - 6CAP O11 188 3.718 3.911 0.300 - 6CAP H80 189 3.640 3.956 0.632 - 6CAP H81 190 3.815 3.964 0.680 - 6CAP H82 191 3.762 3.878 0.530 - 6CAP H83 192 3.903 4.190 0.391 - 6CAP H84 193 3.937 4.023 0.422 - 6CAP H85 194 3.970 4.143 0.544 - 6CAP H86 195 3.620 4.216 0.648 - 6CAP H87 196 3.779 4.207 0.712 - 6CAP H88 197 3.751 4.309 0.561 - 4.33990 4.33990 4.33990 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 221800.0 - 197 - 1TET C1 1 4.426 2.797 0.667 - 1TET O1 2 4.377 2.859 0.761 - 1TET C2 3 4.331 2.744 0.572 - 1TET C3 4 4.378 2.655 0.477 - 1TET C4 5 4.296 2.609 0.385 - 1TET C5 6 4.158 2.654 0.373 - 1TET C6 7 4.073 2.602 0.259 - 1TET C7 8 4.000 2.691 0.170 - 1TET C8 9 3.928 2.633 0.064 - 1TET C9 10 3.919 2.494 0.041 - 1TET O2 11 3.839 2.445 -0.056 - 1TET C10 12 3.904 2.354 -0.147 - 1TET C11 13 3.990 2.406 0.132 - 1TET C12 14 4.071 2.463 0.230 - 1TET C13 15 4.004 2.837 0.176 - 1TET C14 16 4.129 2.897 0.165 - 1TET C15 17 4.137 3.036 0.158 - 1TET C16 18 4.019 3.114 0.168 - 1TET C17 19 3.891 3.051 0.171 - 1TET C18 20 3.885 2.911 0.168 - 1TET C19 21 3.764 3.132 0.170 - 1TET N1 22 3.748 3.206 0.046 - 1TET C20 23 3.764 3.225 0.290 - 1TET C21 24 4.109 2.736 0.473 - 1TET C22 25 4.196 2.783 0.571 - 1TET H1 26 4.476 2.609 0.483 - 1TET H2 27 4.336 2.534 0.317 - 1TET H3 28 3.882 2.697 -0.011 - 1TET H4 29 3.885 2.251 -0.115 - 1TET H5 30 4.014 2.364 -0.145 - 1TET H6 31 3.864 2.375 -0.247 - 1TET H7 32 3.985 2.299 0.120 - 1TET H8 33 4.128 2.392 0.290 - 1TET H9 34 4.223 2.845 0.157 - 1TET H10 35 4.238 3.076 0.153 - 1TET H11 36 4.037 3.221 0.179 - 1TET H12 37 3.788 2.862 0.166 - 1TET H13 38 3.671 3.075 0.181 - 1TET H14 39 3.769 3.306 0.046 - 1TET H15 40 3.838 3.305 0.284 - 1TET H16 41 3.793 3.172 0.381 - 1TET H17 42 3.663 3.268 0.302 - 1TET H18 43 4.004 2.760 0.482 - 1TET H19 44 4.157 2.850 0.647 - 2TET C23 45 3.670 3.168 -0.062 - 2TET O3 46 3.607 3.061 -0.062 - 2TET C24 47 3.663 3.255 -0.186 - 2TET C25 48 3.735 3.377 -0.193 - 2TET C26 49 3.735 3.458 -0.307 - 2TET C27 50 3.663 3.417 -0.421 - 2TET C28 51 3.663 3.499 -0.541 - 2TET C29 52 3.770 3.562 -0.614 - 2TET C30 53 3.745 3.640 -0.730 - 2TET C31 54 3.614 3.646 -0.784 - 2TET O4 55 3.602 3.722 -0.900 - 2TET C32 56 3.479 3.708 -0.973 - 2TET C33 57 3.508 3.583 -0.717 - 2TET C34 58 3.533 3.518 -0.596 - 2TET C35 59 3.913 3.546 -0.571 - 2TET C36 60 3.957 3.420 -0.518 - 2TET C37 61 4.087 3.396 -0.479 - 2TET C38 62 4.182 3.498 -0.496 - 2TET C39 63 4.151 3.621 -0.546 - 2TET C40 64 4.015 3.641 -0.588 - 2TET C41 65 4.257 3.725 -0.558 - 2TET N2 66 4.229 3.825 -0.453 - 2TET C42 67 4.245 3.788 -0.695 - 2TET C43 68 3.596 3.295 -0.416 - 2TET C44 69 3.596 3.214 -0.304 - 2TET H20 70 3.783 3.418 -0.106 - 2TET H21 71 3.781 3.557 -0.295 - 2TET H22 72 3.829 3.690 -0.775 - 2TET H23 73 3.396 3.730 -0.906 - 2TET H24 74 3.477 3.606 -1.013 - 2TET H25 75 3.479 3.779 -1.057 - 2TET H26 76 3.408 3.585 -0.759 - 2TET H27 77 3.446 3.476 -0.550 - 2TET H28 78 3.889 3.337 -0.502 - 2TET H29 79 4.108 3.300 -0.432 - 2TET H30 80 4.285 3.481 -0.466 - 2TET H31 81 3.980 3.741 -0.613 - 2TET H32 82 4.358 3.684 -0.549 - 2TET H33 83 4.143 3.810 -0.402 - 2TET H34 84 4.160 3.857 -0.691 - 2TET H35 85 4.228 3.718 -0.777 - 2TET H36 86 4.334 3.850 -0.714 - 2TET H37 87 3.532 3.256 -0.493 - 2TET H38 88 3.542 3.120 -0.309 - 3TET C45 89 4.333 3.899 -0.393 - 3TET O5 90 4.436 3.904 -0.457 - 3TET C46 91 4.320 3.960 -0.261 - 3TET C47 92 4.420 4.037 -0.205 - 3TET C48 93 4.411 4.090 -0.077 - 3TET C49 94 4.293 4.079 0.002 - 3TET C50 95 4.290 4.137 0.136 - 3TET C51 96 4.241 4.066 0.244 - 3TET C52 97 4.224 4.118 0.370 - 3TET C53 98 4.270 4.251 0.397 - 3TET O6 99 4.280 4.314 0.515 - 3TET C54 100 4.232 4.245 0.628 - 3TET C55 101 4.306 4.331 0.285 - 3TET C56 102 4.318 4.276 0.159 - 3TET C57 103 4.213 3.919 0.246 - 3TET C58 104 4.321 3.831 0.210 - 3TET C59 105 4.302 3.692 0.213 - 3TET C60 106 4.178 3.641 0.252 - 3TET C61 107 4.069 3.723 0.278 - 3TET C62 108 4.091 3.865 0.282 - 3TET C63 109 3.936 3.662 0.316 - 3TET N3 110 3.842 3.725 0.217 - 3TET C64 111 3.904 3.690 0.456 - 3TET C65 112 4.183 4.009 -0.060 - 3TET C66 113 4.195 3.953 -0.190 - 3TET H39 114 4.515 4.059 -0.250 - 3TET H40 115 4.492 4.156 -0.046 - 3TET H41 116 4.186 4.059 0.453 - 3TET H42 117 4.126 4.216 0.621 - 3TET H43 118 4.229 4.312 0.714 - 3TET H44 119 4.290 4.155 0.650 - 3TET H45 120 4.333 4.436 0.298 - 3TET H46 121 4.352 4.341 0.080 - 3TET H47 122 4.422 3.857 0.184 - 3TET H48 123 4.379 3.621 0.185 - 3TET H49 124 4.154 3.535 0.255 - 3TET H50 125 4.010 3.925 0.323 - 3TET H51 126 3.943 3.554 0.298 - 3TET H52 127 3.824 3.826 0.224 - 3TET H53 128 3.804 3.648 0.471 - 3TET H54 129 3.907 3.798 0.471 - 3TET H55 130 3.975 3.643 0.524 - 3TET H56 131 4.085 4.002 -0.013 - 3TET H57 132 4.106 3.903 -0.228 - 4TET C67 133 3.783 3.654 0.115 - 4TET O7 134 3.792 3.530 0.109 - 4TET C68 135 3.711 3.728 0.005 - 4TET C69 136 3.598 3.677 -0.067 - 4TET C70 137 3.536 3.741 -0.169 - 4TET C71 138 3.569 3.874 -0.209 - 4TET C72 139 3.503 3.946 -0.314 - 4TET C73 140 3.465 4.082 -0.315 - 4TET C74 141 3.418 4.138 -0.436 - 4TET C75 142 3.387 4.065 -0.548 - 4TET O8 143 3.316 4.098 -0.659 - 4TET C76 144 3.293 4.237 -0.682 - 4TET C77 145 3.413 3.931 -0.547 - 4TET C78 146 3.472 3.868 -0.432 - 4TET C79 147 3.480 4.165 -0.193 - 4TET C80 148 3.534 4.296 -0.209 - 4TET C81 149 3.534 4.380 -0.098 - 4TET C82 150 3.484 4.342 0.029 - 4TET C83 151 3.435 4.210 0.051 - 4TET C84 152 3.439 4.120 -0.062 - 4TET C85 153 3.407 4.161 0.192 - 4TET N4 154 3.511 4.065 0.232 - 4TET C86 155 3.276 4.088 0.197 - 4TET C87 156 3.674 3.932 -0.129 - 4TET C88 157 3.749 3.855 -0.032 - 4TET H58 158 3.573 3.572 -0.053 - 4TET H59 159 3.458 3.687 -0.222 - 4TET H60 160 3.380 4.240 -0.436 - 4TET H61 161 3.223 4.266 -0.603 - 4TET H62 162 3.235 4.250 -0.774 - 4TET H63 163 3.382 4.300 -0.684 - 4TET H64 164 3.390 3.872 -0.634 - 4TET H65 165 3.494 3.762 -0.436 - 4TET H66 166 3.574 4.340 -0.300 - 4TET H67 167 3.580 4.478 -0.109 - 4TET H68 168 3.477 4.417 0.107 - 4TET H69 169 3.401 4.019 -0.053 - 4TET H70 170 3.408 4.243 0.262 - 4TET H71 171 3.485 3.976 0.274 - 4TET H72 172 3.286 3.998 0.137 - 4TET H73 173 3.202 4.153 0.146 - 4TET H74 174 3.245 4.065 0.299 - 4TET H75 175 3.705 4.033 -0.153 - 4TET H76 176 3.831 3.902 0.022 - 5CAP C89 177 4.652 2.833 0.753 - 5CAP O9 178 4.563 2.766 0.654 - 5CAP H77 179 4.658 2.941 0.740 - 5CAP H78 180 4.753 2.794 0.737 - 5CAP H79 181 4.622 2.814 0.856 - 6CAP C90 182 3.832 4.398 0.240 - 6CAP C91 183 3.828 4.243 0.251 - 6CAP C92 184 3.875 4.204 0.397 - 6CAP C93 185 3.909 4.181 0.139 - 6CAP O10 186 3.685 4.211 0.239 - 6CAP C94 187 3.644 4.083 0.241 - 6CAP O11 188 3.709 3.981 0.259 - 6CAP H80 189 3.776 4.437 0.325 - 6CAP H81 190 3.788 4.438 0.148 - 6CAP H82 191 3.937 4.429 0.250 - 6CAP H83 192 3.803 4.223 0.477 - 6CAP H84 193 3.963 4.266 0.417 - 6CAP H85 194 3.906 4.099 0.396 - 6CAP H86 195 4.000 4.238 0.117 - 6CAP H87 196 3.935 4.079 0.172 - 6CAP H88 197 3.849 4.180 0.048 - 4.31272 4.31272 4.31272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222000.0 - 197 - 1TET C1 1 4.378 2.644 -0.044 - 1TET O1 2 4.467 2.569 -0.008 - 1TET C2 3 4.342 2.758 0.042 - 1TET C3 4 4.407 2.779 0.162 - 1TET C4 5 4.372 2.892 0.242 - 1TET C5 6 4.256 2.970 0.209 - 1TET C6 7 4.227 3.078 0.307 - 1TET C7 8 4.094 3.095 0.361 - 1TET C8 9 4.075 3.199 0.454 - 1TET C9 10 4.175 3.283 0.498 - 1TET O2 11 4.129 3.376 0.591 - 1TET C10 12 4.219 3.471 0.651 - 1TET C11 13 4.301 3.266 0.440 - 1TET C12 14 4.333 3.162 0.349 - 1TET C13 15 3.972 3.022 0.313 - 1TET C14 16 3.964 2.885 0.319 - 1TET C15 17 3.846 2.815 0.280 - 1TET C16 18 3.738 2.885 0.239 - 1TET C17 19 3.743 3.025 0.234 - 1TET C18 20 3.861 3.094 0.273 - 1TET C19 21 3.619 3.087 0.177 - 1TET N1 22 3.630 3.160 0.053 - 1TET C20 23 3.562 3.184 0.276 - 1TET C21 24 4.190 2.950 0.091 - 1TET C22 25 4.228 2.838 0.014 - 1TET H1 26 4.492 2.720 0.193 - 1TET H2 27 4.425 2.910 0.335 - 1TET H3 28 3.978 3.220 0.499 - 1TET H4 29 4.160 3.550 0.699 - 1TET H5 30 4.282 3.527 0.582 - 1TET H6 31 4.285 3.419 0.722 - 1TET H7 32 4.374 3.341 0.470 - 1TET H8 33 4.432 3.148 0.306 - 1TET H9 34 4.044 2.829 0.365 - 1TET H10 35 3.855 2.707 0.284 - 1TET H11 36 3.655 2.835 0.192 - 1TET H12 37 3.854 3.202 0.267 - 1TET H13 38 3.545 3.007 0.166 - 1TET H14 39 3.654 3.259 0.061 - 1TET H15 40 3.636 3.261 0.296 - 1TET H16 41 3.531 3.129 0.366 - 1TET H17 42 3.472 3.231 0.234 - 1TET H18 43 4.105 3.009 0.059 - 1TET H19 44 4.177 2.827 -0.081 - 2TET C23 45 3.609 3.106 -0.072 - 2TET O3 46 3.589 2.987 -0.088 - 2TET C24 47 3.600 3.197 -0.185 - 2TET C25 48 3.659 3.326 -0.184 - 2TET C26 49 3.646 3.417 -0.295 - 2TET C27 50 3.566 3.376 -0.400 - 2TET C28 51 3.534 3.475 -0.507 - 2TET C29 52 3.632 3.528 -0.593 - 2TET C30 53 3.600 3.623 -0.689 - 2TET C31 54 3.468 3.664 -0.700 - 2TET O4 55 3.449 3.757 -0.801 - 2TET C32 56 3.314 3.793 -0.834 - 2TET C33 57 3.368 3.609 -0.622 - 2TET C34 58 3.402 3.517 -0.518 - 2TET C35 59 3.775 3.480 -0.592 - 2TET C36 60 3.804 3.349 -0.604 - 2TET C37 61 3.938 3.306 -0.620 - 2TET C38 62 4.037 3.403 -0.624 - 2TET C39 63 4.010 3.542 -0.613 - 2TET C40 64 3.874 3.576 -0.591 - 2TET C41 65 4.115 3.641 -0.628 - 2TET N2 66 4.143 3.689 -0.484 - 2TET C42 67 4.089 3.763 -0.711 - 2TET C43 68 3.508 3.247 -0.405 - 2TET C44 69 3.528 3.154 -0.298 - 2TET H20 70 3.722 3.351 -0.097 - 2TET H21 71 3.685 3.518 -0.293 - 2TET H22 72 3.679 3.655 -0.756 - 2TET H23 73 3.249 3.705 -0.846 - 2TET H24 74 3.312 3.852 -0.927 - 2TET H25 75 3.276 3.856 -0.754 - 2TET H26 76 3.266 3.648 -0.621 - 2TET H27 77 3.328 3.472 -0.454 - 2TET H28 78 3.727 3.273 -0.609 - 2TET H29 79 3.960 3.201 -0.634 - 2TET H30 80 4.139 3.371 -0.638 - 2TET H31 81 3.831 3.675 -0.574 - 2TET H32 82 4.206 3.592 -0.665 - 2TET H33 83 4.061 3.680 -0.423 - 2TET H34 84 4.090 3.742 -0.818 - 2TET H35 85 4.170 3.836 -0.691 - 2TET H36 86 3.994 3.812 -0.689 - 2TET H37 87 3.444 3.214 -0.486 - 2TET H38 88 3.484 3.056 -0.305 - 3TET C45 89 4.264 3.737 -0.431 - 3TET O5 90 4.360 3.737 -0.502 - 3TET C46 91 4.269 3.788 -0.290 - 3TET C47 92 4.156 3.795 -0.204 - 3TET C48 93 4.165 3.837 -0.070 - 3TET C49 94 4.294 3.870 -0.018 - 3TET C50 95 4.313 3.917 0.121 - 3TET C51 96 4.257 3.849 0.234 - 3TET C52 97 4.271 3.907 0.364 - 3TET C53 98 4.349 4.024 0.381 - 3TET O6 99 4.336 4.080 0.505 - 3TET C54 100 4.344 4.224 0.521 - 3TET C55 101 4.411 4.085 0.271 - 3TET C56 102 4.385 4.034 0.139 - 3TET C57 103 4.191 3.714 0.228 - 3TET C58 104 4.247 3.610 0.154 - 3TET C59 105 4.185 3.478 0.153 - 3TET C60 106 4.067 3.463 0.227 - 3TET C61 107 4.008 3.568 0.291 - 3TET C62 108 4.066 3.695 0.288 - 3TET C63 109 3.865 3.550 0.340 - 3TET N3 110 3.784 3.629 0.250 - 3TET C64 111 3.843 3.591 0.490 - 3TET C65 112 4.407 3.858 -0.102 - 3TET C66 113 4.398 3.820 -0.234 - 3TET H39 114 4.055 3.771 -0.235 - 3TET H40 115 4.085 3.855 0.001 - 3TET H41 116 4.219 3.864 0.448 - 3TET H42 117 4.259 4.269 0.467 - 3TET H43 118 4.433 4.272 0.478 - 3TET H44 119 4.353 4.250 0.626 - 3TET H45 120 4.460 4.181 0.278 - 3TET H46 121 4.410 4.097 0.056 - 3TET H47 122 4.338 3.628 0.097 - 3TET H48 123 4.235 3.403 0.092 - 3TET H49 124 4.018 3.367 0.215 - 3TET H50 125 4.027 3.781 0.342 - 3TET H51 126 3.844 3.442 0.330 - 3TET H52 127 3.800 3.730 0.249 - 3TET H53 128 3.895 3.687 0.503 - 3TET H54 129 3.877 3.515 0.559 - 3TET H55 130 3.738 3.617 0.506 - 3TET H56 131 4.504 3.880 -0.059 - 3TET H57 132 4.490 3.824 -0.291 - 4TET C67 133 3.729 3.577 0.132 - 4TET O7 134 3.706 3.458 0.129 - 4TET C68 135 3.703 3.660 0.017 - 4TET C69 136 3.595 3.642 -0.064 - 4TET C70 137 3.569 3.726 -0.170 - 4TET C71 138 3.643 3.847 -0.188 - 4TET C72 139 3.601 3.939 -0.297 - 4TET C73 140 3.612 4.075 -0.290 - 4TET C74 141 3.578 4.159 -0.404 - 4TET C75 142 3.553 4.103 -0.531 - 4TET O8 143 3.536 4.177 -0.648 - 4TET C76 144 3.493 4.317 -0.636 - 4TET C77 145 3.559 3.963 -0.535 - 4TET C78 146 3.578 3.882 -0.422 - 4TET C79 147 3.638 4.154 -0.167 - 4TET C80 148 3.735 4.254 -0.164 - 4TET C81 149 3.763 4.321 -0.043 - 4TET C82 150 3.693 4.288 0.071 - 4TET C83 151 3.594 4.187 0.069 - 4TET C84 152 3.565 4.127 -0.051 - 4TET C85 153 3.538 4.139 0.203 - 4TET N4 154 3.608 4.015 0.239 - 4TET C86 155 3.386 4.125 0.201 - 4TET C87 156 3.755 3.868 -0.103 - 4TET C88 157 3.781 3.774 -0.009 - 4TET H58 158 3.532 3.558 -0.038 - 4TET H59 159 3.480 3.709 -0.229 - 4TET H60 160 3.570 4.266 -0.386 - 4TET H61 161 3.397 4.328 -0.586 - 4TET H62 162 3.477 4.356 -0.737 - 4TET H63 163 3.578 4.373 -0.595 - 4TET H64 164 3.549 3.913 -0.631 - 4TET H65 165 3.593 3.776 -0.437 - 4TET H66 166 3.806 4.277 -0.243 - 4TET H67 167 3.834 4.404 -0.048 - 4TET H68 168 3.717 4.331 0.168 - 4TET H69 169 3.483 4.055 -0.048 - 4TET H70 170 3.558 4.210 0.283 - 4TET H71 171 3.600 3.933 0.179 - 4TET H72 172 3.364 4.026 0.161 - 4TET H73 173 3.339 4.197 0.134 - 4TET H74 174 3.343 4.126 0.301 - 4TET H75 175 3.812 3.958 -0.119 - 4TET H76 176 3.868 3.789 0.053 - 5CAP C89 177 4.341 2.529 -0.248 - 5CAP O9 178 4.301 2.630 -0.154 - 5CAP H77 179 4.448 2.519 -0.261 - 5CAP H78 180 4.305 2.546 -0.350 - 5CAP H79 181 4.306 2.429 -0.216 - 6CAP C90 182 3.953 4.059 0.527 - 6CAP C91 183 3.900 4.153 0.416 - 6CAP C92 184 3.995 4.154 0.303 - 6CAP C93 185 3.894 4.290 0.466 - 6CAP O10 186 3.763 4.132 0.375 - 6CAP C94 187 3.726 4.017 0.311 - 6CAP O11 188 3.787 3.905 0.309 - 6CAP H80 189 4.062 4.060 0.537 - 6CAP H81 190 3.922 3.956 0.504 - 6CAP H82 191 3.894 4.093 0.613 - 6CAP H83 192 4.090 4.199 0.333 - 6CAP H84 193 3.954 4.203 0.215 - 6CAP H85 194 4.030 4.052 0.280 - 6CAP H86 195 3.798 4.326 0.503 - 6CAP H87 196 3.965 4.301 0.549 - 6CAP H88 197 3.918 4.363 0.388 - 4.33387 4.33387 4.33387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222800.0 - 197 - 1TET C1 1 4.263 2.613 -0.148 - 1TET O1 2 4.361 2.546 -0.157 - 1TET C2 3 4.253 2.722 -0.053 - 1TET C3 4 4.358 2.746 0.040 - 1TET C4 5 4.356 2.851 0.137 - 1TET C5 6 4.245 2.937 0.141 - 1TET C6 7 4.237 3.042 0.246 - 1TET C7 8 4.116 3.090 0.310 - 1TET C8 9 4.114 3.196 0.402 - 1TET C9 10 4.228 3.262 0.436 - 1TET O2 11 4.216 3.359 0.528 - 1TET C10 12 4.308 3.472 0.520 - 1TET C11 13 4.348 3.221 0.375 - 1TET C12 14 4.354 3.120 0.277 - 1TET C13 15 3.983 3.030 0.279 - 1TET C14 16 3.965 2.892 0.285 - 1TET C15 17 3.841 2.836 0.267 - 1TET C16 18 3.732 2.921 0.255 - 1TET C17 19 3.745 3.060 0.259 - 1TET C18 20 3.871 3.118 0.262 - 1TET C19 21 3.615 3.140 0.265 - 1TET N1 22 3.607 3.214 0.141 - 1TET C20 23 3.611 3.235 0.382 - 1TET C21 24 4.142 2.915 0.045 - 1TET C22 25 4.150 2.814 -0.051 - 1TET H1 26 4.444 2.681 0.041 - 1TET H2 27 4.436 2.866 0.207 - 1TET H3 28 4.022 3.235 0.445 - 1TET H4 29 4.413 3.448 0.540 - 1TET H5 30 4.279 3.544 0.597 - 1TET H6 31 4.311 3.521 0.422 - 1TET H7 32 4.436 3.281 0.390 - 1TET H8 33 4.449 3.110 0.226 - 1TET H9 34 4.051 2.827 0.299 - 1TET H10 35 3.824 2.729 0.254 - 1TET H11 36 3.634 2.876 0.246 - 1TET H12 37 3.894 3.223 0.255 - 1TET H13 38 3.533 3.068 0.272 - 1TET H14 39 3.632 3.313 0.149 - 1TET H15 40 3.531 3.307 0.367 - 1TET H16 41 3.703 3.293 0.395 - 1TET H17 42 3.588 3.185 0.476 - 1TET H18 43 4.058 2.983 0.029 - 1TET H19 44 4.061 2.797 -0.110 - 2TET C23 45 3.570 3.159 0.019 - 2TET O3 46 3.527 3.043 0.022 - 2TET C24 47 3.553 3.238 -0.109 - 2TET C25 48 3.631 3.354 -0.131 - 2TET C26 49 3.621 3.429 -0.239 - 2TET C27 50 3.527 3.392 -0.340 - 2TET C28 51 3.507 3.476 -0.466 - 2TET C29 52 3.614 3.508 -0.551 - 2TET C30 53 3.589 3.585 -0.667 - 2TET C31 54 3.463 3.631 -0.703 - 2TET O4 55 3.424 3.706 -0.809 - 2TET C32 56 3.526 3.740 -0.904 - 2TET C33 57 3.361 3.598 -0.614 - 2TET C34 58 3.380 3.528 -0.497 - 2TET C35 59 3.747 3.453 -0.532 - 2TET C36 60 3.783 3.317 -0.516 - 2TET C37 61 3.916 3.278 -0.516 - 2TET C38 62 4.024 3.366 -0.541 - 2TET C39 63 3.993 3.503 -0.548 - 2TET C40 64 3.855 3.546 -0.537 - 2TET C41 65 4.104 3.604 -0.562 - 2TET N2 66 4.127 3.678 -0.443 - 2TET C42 67 4.098 3.691 -0.681 - 2TET C43 68 3.441 3.288 -0.319 - 2TET C44 69 3.460 3.205 -0.208 - 2TET H20 70 3.692 3.387 -0.048 - 2TET H21 71 3.677 3.522 -0.251 - 2TET H22 72 3.670 3.619 -0.731 - 2TET H23 73 3.476 3.805 -0.977 - 2TET H24 74 3.542 3.648 -0.961 - 2TET H25 75 3.612 3.784 -0.853 - 2TET H26 76 3.261 3.634 -0.634 - 2TET H27 77 3.294 3.503 -0.437 - 2TET H28 78 3.706 3.241 -0.498 - 2TET H29 79 3.934 3.173 -0.497 - 2TET H30 80 4.123 3.325 -0.545 - 2TET H31 81 3.835 3.652 -0.548 - 2TET H32 82 4.194 3.542 -0.569 - 2TET H33 83 4.050 3.686 -0.377 - 2TET H34 84 4.026 3.773 -0.671 - 2TET H35 85 4.066 3.633 -0.769 - 2TET H36 86 4.193 3.738 -0.708 - 2TET H37 87 3.362 3.265 -0.390 - 2TET H38 88 3.399 3.117 -0.192 - 3TET C45 89 4.246 3.734 -0.408 - 3TET O5 90 4.341 3.739 -0.485 - 3TET C46 91 4.266 3.789 -0.272 - 3TET C47 92 4.163 3.801 -0.179 - 3TET C48 93 4.179 3.861 -0.055 - 3TET C49 94 4.304 3.906 -0.014 - 3TET C50 95 4.328 3.965 0.124 - 3TET C51 96 4.290 3.901 0.245 - 3TET C52 97 4.331 3.952 0.370 - 3TET C53 98 4.396 4.075 0.374 - 3TET O6 99 4.442 4.136 0.489 - 3TET C54 100 4.398 4.091 0.621 - 3TET C55 101 4.432 4.143 0.254 - 3TET C56 102 4.405 4.087 0.129 - 3TET C57 103 4.209 3.769 0.247 - 3TET C58 104 4.277 3.663 0.187 - 3TET C59 105 4.231 3.535 0.173 - 3TET C60 106 4.109 3.506 0.231 - 3TET C61 107 4.039 3.608 0.299 - 3TET C62 108 4.089 3.745 0.308 - 3TET C63 109 3.907 3.571 0.364 - 3TET N3 110 3.810 3.663 0.302 - 3TET C64 111 3.912 3.598 0.515 - 3TET C65 112 4.415 3.883 -0.099 - 3TET C66 113 4.394 3.832 -0.229 - 3TET H39 114 4.061 3.778 -0.206 - 3TET H40 115 4.090 3.870 0.007 - 3TET H41 116 4.294 3.899 0.457 - 3TET H42 117 4.428 3.986 0.635 - 3TET H43 118 4.291 4.108 0.634 - 3TET H44 119 4.450 4.155 0.693 - 3TET H45 120 4.495 4.231 0.258 - 3TET H46 121 4.447 4.144 0.046 - 3TET H47 122 4.375 3.694 0.151 - 3TET H48 123 4.294 3.461 0.126 - 3TET H49 124 4.062 3.408 0.234 - 3TET H50 125 4.043 3.826 0.362 - 3TET H51 126 3.877 3.467 0.353 - 3TET H52 127 3.828 3.763 0.309 - 3TET H53 128 3.919 3.706 0.530 - 3TET H54 129 3.999 3.546 0.555 - 3TET H55 130 3.823 3.564 0.567 - 3TET H56 131 4.517 3.909 -0.071 - 3TET H57 132 4.482 3.817 -0.290 - 4TET C67 133 3.722 3.621 0.204 - 4TET O7 134 3.697 3.501 0.192 - 4TET C68 135 3.688 3.712 0.088 - 4TET C69 136 3.580 3.687 0.009 - 4TET C70 137 3.548 3.756 -0.102 - 4TET C71 138 3.629 3.866 -0.144 - 4TET C72 139 3.598 3.946 -0.263 - 4TET C73 140 3.583 4.088 -0.265 - 4TET C74 141 3.556 4.156 -0.383 - 4TET C75 142 3.524 4.089 -0.501 - 4TET O8 143 3.489 4.164 -0.612 - 4TET C76 144 3.397 4.091 -0.700 - 4TET C77 145 3.531 3.948 -0.502 - 4TET C78 146 3.564 3.873 -0.382 - 4TET C79 147 3.596 4.178 -0.145 - 4TET C80 148 3.663 4.302 -0.144 - 4TET C81 149 3.669 4.386 -0.033 - 4TET C82 150 3.618 4.334 0.086 - 4TET C83 151 3.564 4.202 0.095 - 4TET C84 152 3.547 4.128 -0.022 - 4TET C85 153 3.526 4.145 0.224 - 4TET N4 154 3.613 4.034 0.239 - 4TET C86 155 3.382 4.095 0.244 - 4TET C87 156 3.740 3.893 -0.061 - 4TET C88 157 3.774 3.813 0.049 - 4TET H58 158 3.521 3.601 0.040 - 4TET H59 159 3.466 3.721 -0.163 - 4TET H60 160 3.557 4.264 -0.377 - 4TET H61 161 3.338 4.158 -0.763 - 4TET H62 162 3.327 4.033 -0.641 - 4TET H63 163 3.458 4.025 -0.761 - 4TET H64 164 3.494 3.891 -0.587 - 4TET H65 165 3.561 3.765 -0.382 - 4TET H66 166 3.687 4.351 -0.238 - 4TET H67 167 3.729 4.476 -0.037 - 4TET H68 168 3.638 4.390 0.178 - 4TET H69 169 3.504 4.029 -0.016 - 4TET H70 170 3.552 4.213 0.306 - 4TET H71 171 3.599 3.954 0.178 - 4TET H72 172 3.360 4.026 0.325 - 4TET H73 173 3.335 4.050 0.156 - 4TET H74 174 3.321 4.185 0.261 - 4TET H75 175 3.811 3.974 -0.074 - 4TET H76 176 3.863 3.823 0.112 - 5CAP C89 177 4.154 2.497 -0.331 - 5CAP O9 178 4.158 2.603 -0.236 - 5CAP H77 179 4.068 2.506 -0.400 - 5CAP H78 180 4.141 2.403 -0.279 - 5CAP H79 181 4.243 2.484 -0.393 - 6CAP C90 182 4.015 4.128 0.405 - 6CAP C91 183 3.948 4.198 0.281 - 6CAP C92 184 3.998 4.148 0.144 - 6CAP C93 185 3.976 4.350 0.292 - 6CAP O10 186 3.806 4.178 0.289 - 6CAP C94 187 3.745 4.055 0.279 - 6CAP O11 188 3.799 3.947 0.305 - 6CAP H80 189 4.023 4.021 0.384 - 6CAP H81 190 3.961 4.142 0.499 - 6CAP H82 191 4.119 4.161 0.419 - 6CAP H83 192 4.096 4.192 0.121 - 6CAP H84 193 3.931 4.189 0.067 - 6CAP H85 194 4.009 4.040 0.134 - 6CAP H86 195 3.947 4.401 0.199 - 6CAP H87 196 3.917 4.391 0.376 - 6CAP H88 197 4.081 4.370 0.317 - 4.33327 4.33327 4.33327 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 223000.0 - 197 - 1TET C1 1 4.558 2.860 0.464 - 1TET O1 2 4.561 2.970 0.513 - 1TET C2 3 4.425 2.804 0.419 - 1TET C3 4 4.422 2.689 0.347 - 1TET C4 5 4.307 2.650 0.277 - 1TET C5 6 4.184 2.711 0.296 - 1TET C6 7 4.067 2.655 0.226 - 1TET C7 8 3.968 2.738 0.169 - 1TET C8 9 3.856 2.678 0.119 - 1TET C9 10 3.832 2.539 0.109 - 1TET O2 11 3.720 2.487 0.048 - 1TET C10 12 3.662 2.366 0.112 - 1TET C11 13 3.931 2.458 0.168 - 1TET C12 14 4.047 2.512 0.229 - 1TET C13 15 3.980 2.886 0.160 - 1TET C14 16 4.094 2.957 0.134 - 1TET C15 17 4.101 3.097 0.132 - 1TET C16 18 3.984 3.171 0.155 - 1TET C17 19 3.864 3.100 0.175 - 1TET C18 20 3.860 2.963 0.181 - 1TET C19 21 3.737 3.178 0.199 - 1TET N1 22 3.718 3.265 0.072 - 1TET C20 23 3.748 3.274 0.317 - 1TET C21 24 4.182 2.814 0.392 - 1TET C22 25 4.299 2.864 0.455 - 1TET H1 26 4.510 2.631 0.321 - 1TET H2 27 4.317 2.566 0.210 - 1TET H3 28 3.774 2.735 0.078 - 1TET H4 29 3.658 2.381 0.220 - 1TET H5 30 3.710 2.273 0.083 - 1TET H6 31 3.557 2.361 0.080 - 1TET H7 32 3.935 2.350 0.163 - 1TET H8 33 4.128 2.454 0.270 - 1TET H9 34 4.189 2.909 0.114 - 1TET H10 35 4.196 3.144 0.110 - 1TET H11 36 3.990 3.279 0.151 - 1TET H12 37 3.769 2.911 0.207 - 1TET H13 38 3.659 3.102 0.207 - 1TET H14 39 3.760 3.357 0.070 - 1TET H15 40 3.651 3.321 0.335 - 1TET H16 41 3.826 3.350 0.307 - 1TET H17 42 3.781 3.211 0.401 - 1TET H18 43 4.087 2.864 0.415 - 1TET H19 44 4.291 2.943 0.529 - 2TET C23 45 3.640 3.227 -0.036 - 2TET O3 46 3.581 3.123 -0.030 - 2TET C24 47 3.644 3.298 -0.168 - 2TET C25 48 3.733 3.402 -0.190 - 2TET C26 49 3.745 3.467 -0.319 - 2TET C27 50 3.666 3.420 -0.427 - 2TET C28 51 3.669 3.489 -0.560 - 2TET C29 52 3.790 3.521 -0.637 - 2TET C30 53 3.779 3.586 -0.761 - 2TET C31 54 3.657 3.630 -0.806 - 2TET O4 55 3.662 3.696 -0.921 - 2TET C32 56 3.538 3.707 -0.996 - 2TET C33 57 3.548 3.615 -0.727 - 2TET C34 58 3.548 3.543 -0.611 - 2TET C35 59 3.926 3.488 -0.595 - 2TET C36 60 3.963 3.360 -0.547 - 2TET C37 61 4.094 3.335 -0.501 - 2TET C38 62 4.194 3.430 -0.522 - 2TET C39 63 4.157 3.560 -0.565 - 2TET C40 64 4.025 3.590 -0.603 - 2TET C41 65 4.264 3.662 -0.583 - 2TET N2 66 4.262 3.758 -0.478 - 2TET C42 67 4.264 3.734 -0.720 - 2TET C43 68 3.583 3.307 -0.405 - 2TET C44 69 3.572 3.250 -0.278 - 2TET H20 70 3.796 3.429 -0.106 - 2TET H21 71 3.814 3.549 -0.329 - 2TET H22 72 3.868 3.599 -0.821 - 2TET H23 73 3.477 3.790 -0.958 - 2TET H24 74 3.480 3.617 -0.976 - 2TET H25 75 3.565 3.737 -1.099 - 2TET H26 76 3.453 3.658 -0.761 - 2TET H27 77 3.454 3.529 -0.558 - 2TET H28 78 3.889 3.279 -0.537 - 2TET H29 79 4.116 3.238 -0.459 - 2TET H30 80 4.299 3.403 -0.510 - 2TET H31 81 4.001 3.692 -0.629 - 2TET H32 82 4.361 3.612 -0.573 - 2TET H33 83 4.173 3.763 -0.426 - 2TET H34 84 4.186 3.811 -0.718 - 2TET H35 85 4.242 3.664 -0.801 - 2TET H36 86 4.362 3.778 -0.737 - 2TET H37 87 3.537 3.258 -0.488 - 2TET H38 88 3.502 3.166 -0.278 - 3TET C45 89 4.356 3.849 -0.442 - 3TET O5 90 4.465 3.852 -0.502 - 3TET C46 91 4.334 3.945 -0.325 - 3TET C47 92 4.444 4.016 -0.273 - 3TET C48 93 4.426 4.087 -0.156 - 3TET C49 94 4.310 4.084 -0.085 - 3TET C50 95 4.300 4.155 0.045 - 3TET C51 96 4.250 4.086 0.157 - 3TET C52 97 4.229 4.166 0.277 - 3TET C53 98 4.259 4.301 0.284 - 3TET O6 99 4.244 4.385 0.387 - 3TET C54 100 4.222 4.336 0.527 - 3TET C55 101 4.304 4.363 0.167 - 3TET C56 102 4.314 4.291 0.046 - 3TET C57 103 4.228 3.940 0.162 - 3TET C58 104 4.329 3.855 0.117 - 3TET C59 105 4.315 3.720 0.137 - 3TET C60 106 4.197 3.666 0.193 - 3TET C61 107 4.097 3.750 0.244 - 3TET C62 108 4.114 3.886 0.223 - 3TET C63 109 3.970 3.692 0.307 - 3TET N3 110 3.861 3.733 0.225 - 3TET C64 111 3.952 3.738 0.446 - 3TET C65 112 4.203 4.018 -0.139 - 3TET C66 113 4.207 3.950 -0.262 - 3TET H39 114 4.540 4.018 -0.324 - 3TET H40 115 4.511 4.145 -0.119 - 3TET H41 116 4.196 4.118 0.370 - 3TET H42 117 4.126 4.282 0.536 - 3TET H43 118 4.219 4.416 0.601 - 3TET H44 119 4.297 4.263 0.557 - 3TET H45 120 4.326 4.470 0.170 - 3TET H46 121 4.343 4.338 -0.047 - 3TET H47 122 4.419 3.894 0.072 - 3TET H48 123 4.394 3.652 0.109 - 3TET H49 124 4.180 3.559 0.202 - 3TET H50 125 4.044 3.959 0.261 - 3TET H51 126 3.968 3.584 0.309 - 3TET H52 127 3.839 3.833 0.229 - 3TET H53 128 3.963 3.845 0.457 - 3TET H54 129 4.030 3.690 0.506 - 3TET H55 130 3.855 3.705 0.486 - 3TET H56 131 4.109 4.019 -0.084 - 3TET H57 132 4.126 3.893 -0.307 - 4TET C67 133 3.800 3.662 0.125 - 4TET O7 134 3.816 3.541 0.121 - 4TET C68 135 3.720 3.731 0.022 - 4TET C69 136 3.606 3.668 -0.036 - 4TET C70 137 3.543 3.730 -0.145 - 4TET C71 138 3.580 3.852 -0.194 - 4TET C72 139 3.515 3.930 -0.308 - 4TET C73 140 3.481 4.064 -0.306 - 4TET C74 141 3.422 4.117 -0.424 - 4TET C75 142 3.391 4.034 -0.539 - 4TET O8 143 3.332 4.077 -0.654 - 4TET C76 144 3.345 4.209 -0.688 - 4TET C77 145 3.430 3.900 -0.529 - 4TET C78 146 3.493 3.848 -0.420 - 4TET C79 147 3.490 4.156 -0.192 - 4TET C80 148 3.538 4.289 -0.219 - 4TET C81 149 3.557 4.380 -0.116 - 4TET C82 150 3.534 4.340 0.018 - 4TET C83 151 3.487 4.208 0.050 - 4TET C84 152 3.469 4.116 -0.060 - 4TET C85 153 3.472 4.170 0.191 - 4TET N4 154 3.567 4.061 0.218 - 4TET C86 155 3.337 4.107 0.211 - 4TET C87 156 3.689 3.915 -0.135 - 4TET C88 157 3.755 3.854 -0.026 - 4TET H58 158 3.570 3.570 -0.008 - 4TET H59 159 3.455 3.693 -0.198 - 4TET H60 160 3.393 4.221 -0.436 - 4TET H61 161 3.290 4.276 -0.622 - 4TET H62 162 3.306 4.232 -0.789 - 4TET H63 163 3.452 4.230 -0.684 - 4TET H64 164 3.414 3.828 -0.608 - 4TET H65 165 3.532 3.747 -0.417 - 4TET H66 166 3.556 4.318 -0.322 - 4TET H67 167 3.590 4.481 -0.142 - 4TET H68 168 3.552 4.407 0.102 - 4TET H69 169 3.436 4.014 -0.040 - 4TET H70 170 3.483 4.251 0.265 - 4TET H71 171 3.614 4.025 0.134 - 4TET H72 172 3.316 4.081 0.316 - 4TET H73 173 3.328 4.018 0.149 - 4TET H74 174 3.266 4.178 0.167 - 4TET H75 175 3.719 4.007 -0.184 - 4TET H76 176 3.841 3.895 0.027 - 5CAP C89 177 4.798 2.835 0.463 - 5CAP O9 178 4.668 2.770 0.459 - 5CAP H77 179 4.837 2.843 0.564 - 5CAP H78 180 4.798 2.936 0.420 - 5CAP H79 181 4.864 2.776 0.400 - 6CAP C90 182 3.596 4.172 0.677 - 6CAP C91 183 3.683 4.098 0.571 - 6CAP C92 184 3.696 3.958 0.616 - 6CAP C93 185 3.818 4.171 0.560 - 6CAP O10 186 3.613 4.122 0.444 - 6CAP C94 187 3.644 4.060 0.329 - 6CAP O11 188 3.747 3.992 0.310 - 6CAP H80 189 3.590 4.277 0.648 - 6CAP H81 190 3.634 4.156 0.779 - 6CAP H82 191 3.492 4.141 0.682 - 6CAP H83 192 3.598 3.910 0.623 - 6CAP H84 193 3.753 3.957 0.710 - 6CAP H85 194 3.759 3.903 0.546 - 6CAP H86 195 3.797 4.276 0.542 - 6CAP H87 196 3.863 4.169 0.660 - 6CAP H88 197 3.881 4.132 0.479 - 4.32276 4.32276 4.32276 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224800.0 - 197 - 1TET C1 1 3.961 2.406 -0.016 - 1TET O1 2 3.840 2.397 -0.026 - 1TET C2 3 4.016 2.537 0.027 - 1TET C3 4 3.937 2.652 0.019 - 1TET C4 5 3.995 2.778 0.068 - 1TET C5 6 4.128 2.790 0.110 - 1TET C6 7 4.190 2.920 0.146 - 1TET C7 8 4.127 3.024 0.215 - 1TET C8 9 4.203 3.150 0.228 - 1TET C9 10 4.331 3.166 0.180 - 1TET O2 11 4.397 3.286 0.198 - 1TET C10 12 4.545 3.282 0.186 - 1TET C11 13 4.382 3.062 0.099 - 1TET C12 14 4.316 2.940 0.086 - 1TET C13 15 3.996 3.003 0.287 - 1TET C14 16 3.958 2.889 0.355 - 1TET C15 17 3.839 2.868 0.409 - 1TET C16 18 3.742 2.965 0.398 - 1TET C17 19 3.773 3.091 0.339 - 1TET C18 20 3.897 3.103 0.279 - 1TET C19 21 3.670 3.208 0.331 - 1TET N1 22 3.663 3.267 0.198 - 1TET C20 23 3.714 3.319 0.426 - 1TET C21 24 4.206 2.669 0.116 - 1TET C22 25 4.153 2.548 0.068 - 1TET H1 26 3.833 2.644 -0.012 - 1TET H2 27 3.925 2.860 0.062 - 1TET H3 28 4.149 3.227 0.284 - 1TET H4 29 4.582 3.361 0.254 - 1TET H5 30 4.565 3.305 0.082 - 1TET H6 31 4.590 3.185 0.207 - 1TET H7 32 4.474 3.078 0.045 - 1TET H8 33 4.362 2.871 0.017 - 1TET H9 34 4.032 2.810 0.369 - 1TET H10 35 3.830 2.773 0.462 - 1TET H11 36 3.644 2.943 0.440 - 1TET H12 37 3.935 3.189 0.226 - 1TET H13 38 3.572 3.168 0.360 - 1TET H14 39 3.737 3.329 0.167 - 1TET H15 40 3.816 3.348 0.400 - 1TET H16 41 3.720 3.285 0.530 - 1TET H17 42 3.645 3.403 0.426 - 1TET H18 43 4.310 2.667 0.146 - 1TET H19 44 4.215 2.460 0.069 - 2TET C23 45 3.575 3.227 0.106 - 2TET O3 46 3.486 3.155 0.143 - 2TET C24 47 3.570 3.278 -0.034 - 2TET C25 48 3.659 3.375 -0.086 - 2TET C26 49 3.651 3.429 -0.215 - 2TET C27 50 3.549 3.387 -0.302 - 2TET C28 51 3.535 3.456 -0.433 - 2TET C29 52 3.641 3.484 -0.523 - 2TET C30 53 3.617 3.566 -0.639 - 2TET C31 54 3.486 3.603 -0.674 - 2TET O4 55 3.444 3.677 -0.783 - 2TET C32 56 3.536 3.696 -0.889 - 2TET C33 57 3.382 3.568 -0.581 - 2TET C34 58 3.407 3.497 -0.467 - 2TET C35 59 3.775 3.417 -0.508 - 2TET C36 60 3.781 3.282 -0.470 - 2TET C37 61 3.903 3.217 -0.456 - 2TET C38 62 4.029 3.283 -0.477 - 2TET C39 63 4.023 3.421 -0.513 - 2TET C40 64 3.897 3.483 -0.527 - 2TET C41 65 4.150 3.490 -0.542 - 2TET N2 66 4.184 3.591 -0.442 - 2TET C42 67 4.165 3.551 -0.677 - 2TET C43 68 3.460 3.293 -0.253 - 2TET C44 69 3.469 3.238 -0.123 - 2TET H20 70 3.736 3.411 -0.018 - 2TET H21 71 3.727 3.500 -0.246 - 2TET H22 72 3.699 3.601 -0.701 - 2TET H23 73 3.587 3.603 -0.915 - 2TET H24 74 3.610 3.774 -0.866 - 2TET H25 75 3.482 3.733 -0.977 - 2TET H26 76 3.286 3.614 -0.597 - 2TET H27 77 3.320 3.478 -0.405 - 2TET H28 78 3.689 3.226 -0.454 - 2TET H29 79 3.910 3.110 -0.442 - 2TET H30 80 4.120 3.224 -0.468 - 2TET H31 81 3.888 3.586 -0.561 - 2TET H32 82 4.235 3.420 -0.542 - 2TET H33 83 4.104 3.638 -0.400 - 2TET H34 84 4.070 3.600 -0.700 - 2TET H35 85 4.184 3.474 -0.753 - 2TET H36 86 4.253 3.615 -0.680 - 2TET H37 87 3.376 3.263 -0.314 - 2TET H38 88 3.389 3.165 -0.107 - 3TET C45 89 4.312 3.629 -0.402 - 3TET O5 90 4.416 3.596 -0.450 - 3TET C46 91 4.316 3.737 -0.296 - 3TET C47 92 4.193 3.780 -0.238 - 3TET C48 93 4.190 3.891 -0.147 - 3TET C49 94 4.317 3.949 -0.114 - 3TET C50 95 4.328 4.046 0.004 - 3TET C51 96 4.295 4.010 0.135 - 3TET C52 97 4.293 4.109 0.235 - 3TET C53 98 4.324 4.242 0.207 - 3TET O6 99 4.324 4.327 0.318 - 3TET C54 100 4.354 4.473 0.306 - 3TET C55 101 4.359 4.277 0.080 - 3TET C56 102 4.366 4.178 -0.019 - 3TET C57 103 4.259 3.870 0.176 - 3TET C58 104 4.343 3.764 0.139 - 3TET C59 105 4.310 3.628 0.177 - 3TET C60 106 4.192 3.603 0.248 - 3TET C61 107 4.110 3.710 0.282 - 3TET C62 108 4.141 3.842 0.245 - 3TET C63 109 3.980 3.682 0.353 - 3TET N3 110 3.876 3.744 0.280 - 3TET C64 111 3.987 3.739 0.495 - 3TET C65 112 4.433 3.907 -0.173 - 3TET C66 113 4.436 3.799 -0.258 - 3TET H39 114 4.104 3.719 -0.250 - 3TET H40 115 4.097 3.927 -0.104 - 3TET H41 116 4.261 4.085 0.335 - 3TET H42 117 4.307 4.507 0.213 - 3TET H43 118 4.460 4.496 0.294 - 3TET H44 119 4.313 4.524 0.394 - 3TET H45 120 4.393 4.378 0.056 - 3TET H46 121 4.404 4.204 -0.118 - 3TET H47 122 4.432 3.792 0.086 - 3TET H48 123 4.365 3.541 0.141 - 3TET H49 124 4.159 3.505 0.279 - 3TET H50 125 4.073 3.920 0.276 - 3TET H51 126 3.963 3.573 0.354 - 3TET H52 127 3.873 3.846 0.270 - 3TET H53 128 3.887 3.725 0.539 - 3TET H54 129 4.005 3.847 0.494 - 3TET H55 130 4.064 3.698 0.561 - 3TET H56 131 4.524 3.959 -0.145 - 3TET H57 132 4.532 3.766 -0.297 - 4TET C67 133 3.809 3.679 0.179 - 4TET O7 134 3.808 3.559 0.176 - 4TET C68 135 3.744 3.758 0.074 - 4TET C69 136 3.637 3.704 0.012 - 4TET C70 137 3.579 3.764 -0.099 - 4TET C71 138 3.626 3.884 -0.151 - 4TET C72 139 3.558 3.950 -0.263 - 4TET C73 140 3.529 4.091 -0.279 - 4TET C74 141 3.470 4.143 -0.392 - 4TET C75 142 3.439 4.059 -0.497 - 4TET O8 143 3.371 4.119 -0.601 - 4TET C76 144 3.353 4.042 -0.718 - 4TET C77 145 3.471 3.921 -0.483 - 4TET C78 146 3.526 3.865 -0.368 - 4TET C79 147 3.570 4.193 -0.181 - 4TET C80 148 3.621 4.313 -0.220 - 4TET C81 149 3.669 4.413 -0.126 - 4TET C82 150 3.664 4.387 0.012 - 4TET C83 151 3.591 4.274 0.058 - 4TET C84 152 3.550 4.178 -0.037 - 4TET C85 153 3.583 4.242 0.204 - 4TET N4 154 3.667 4.130 0.241 - 4TET C86 155 3.434 4.224 0.238 - 4TET C87 156 3.741 3.944 -0.085 - 4TET C88 157 3.801 3.881 0.025 - 4TET H58 158 3.593 3.607 0.034 - 4TET H59 159 3.488 3.727 -0.145 - 4TET H60 160 3.445 4.246 -0.418 - 4TET H61 161 3.279 3.962 -0.705 - 4TET H62 162 3.452 4.004 -0.748 - 4TET H63 163 3.316 4.096 -0.806 - 4TET H64 164 3.445 3.856 -0.566 - 4TET H65 165 3.550 3.759 -0.371 - 4TET H66 166 3.635 4.346 -0.323 - 4TET H67 167 3.705 4.508 -0.162 - 4TET H68 168 3.715 4.456 0.078 - 4TET H69 169 3.516 4.078 -0.009 - 4TET H70 170 3.615 4.329 0.262 - 4TET H71 171 3.651 4.044 0.188 - 4TET H72 172 3.376 4.305 0.192 - 4TET H73 173 3.409 4.218 0.345 - 4TET H74 174 3.400 4.128 0.201 - 4TET H75 175 3.773 4.036 -0.131 - 4TET H76 176 3.883 3.930 0.076 - 5CAP C89 177 3.980 2.182 -0.087 - 5CAP O9 178 4.049 2.294 -0.027 - 5CAP H77 179 3.903 2.147 -0.017 - 5CAP H78 180 4.049 2.100 -0.107 - 5CAP H79 181 3.926 2.211 -0.177 - 6CAP C90 182 4.030 4.213 0.460 - 6CAP C91 183 3.886 4.235 0.513 - 6CAP C92 184 3.878 4.373 0.568 - 6CAP C93 185 3.854 4.130 0.628 - 6CAP O10 186 3.794 4.238 0.405 - 6CAP C94 187 3.768 4.128 0.328 - 6CAP O11 188 3.822 4.017 0.328 - 6CAP H80 189 4.106 4.234 0.535 - 6CAP H81 190 4.054 4.270 0.370 - 6CAP H82 191 4.041 4.106 0.442 - 6CAP H83 192 3.777 4.416 0.574 - 6CAP H84 193 3.930 4.435 0.494 - 6CAP H85 194 3.930 4.379 0.664 - 6CAP H86 195 3.919 4.135 0.716 - 6CAP H87 196 3.753 4.132 0.668 - 6CAP H88 197 3.875 4.029 0.590 - 4.32660 4.32660 4.32660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 225600.0 - 197 - 1TET C1 1 4.468 2.788 -0.084 - 1TET O1 2 4.409 2.765 -0.187 - 1TET C2 3 4.402 2.872 0.011 - 1TET C3 4 4.292 2.960 -0.022 - 1TET C4 5 4.226 3.041 0.071 - 1TET C5 6 4.272 3.050 0.199 - 1TET C6 7 4.219 3.145 0.300 - 1TET C7 8 4.083 3.163 0.335 - 1TET C8 9 4.047 3.253 0.438 - 1TET C9 10 4.140 3.334 0.500 - 1TET O2 11 4.080 3.421 0.586 - 1TET C10 12 4.166 3.515 0.654 - 1TET C11 13 4.273 3.323 0.467 - 1TET C12 14 4.312 3.222 0.375 - 1TET C13 15 3.967 3.084 0.274 - 1TET C14 16 3.978 2.949 0.245 - 1TET C15 17 3.872 2.884 0.190 - 1TET C16 18 3.747 2.940 0.171 - 1TET C17 19 3.734 3.082 0.198 - 1TET C18 20 3.843 3.151 0.245 - 1TET C19 21 3.608 3.148 0.162 - 1TET N1 22 3.630 3.233 0.048 - 1TET C20 23 3.549 3.233 0.283 - 1TET C21 24 4.376 2.964 0.234 - 1TET C22 25 4.437 2.873 0.145 - 1TET H1 26 4.251 2.954 -0.122 - 1TET H2 27 4.134 3.097 0.052 - 1TET H3 28 3.944 3.276 0.464 - 1TET H4 29 4.194 3.597 0.588 - 1TET H5 30 4.246 3.456 0.700 - 1TET H6 31 4.108 3.554 0.737 - 1TET H7 32 4.346 3.389 0.509 - 1TET H8 33 4.419 3.204 0.368 - 1TET H9 34 4.075 2.903 0.263 - 1TET H10 35 3.881 2.778 0.171 - 1TET H11 36 3.661 2.889 0.129 - 1TET H12 37 3.843 3.256 0.273 - 1TET H13 38 3.530 3.073 0.146 - 1TET H14 39 3.661 3.327 0.071 - 1TET H15 40 3.453 3.277 0.253 - 1TET H16 41 3.612 3.314 0.321 - 1TET H17 42 3.530 3.168 0.369 - 1TET H18 43 4.408 2.963 0.338 - 1TET H19 44 4.516 2.805 0.176 - 2TET C23 45 3.599 3.185 -0.081 - 2TET O3 46 3.563 3.071 -0.100 - 2TET C24 47 3.599 3.275 -0.196 - 2TET C25 48 3.682 3.393 -0.197 - 2TET C26 49 3.679 3.470 -0.306 - 2TET C27 50 3.596 3.449 -0.416 - 2TET C28 51 3.593 3.534 -0.540 - 2TET C29 52 3.708 3.569 -0.619 - 2TET C30 53 3.689 3.660 -0.723 - 2TET C31 54 3.560 3.713 -0.762 - 2TET O4 55 3.560 3.800 -0.867 - 2TET C32 56 3.434 3.827 -0.919 - 2TET C33 57 3.451 3.663 -0.689 - 2TET C34 58 3.466 3.582 -0.577 - 2TET C35 59 3.839 3.509 -0.599 - 2TET C36 60 3.844 3.369 -0.605 - 2TET C37 61 3.970 3.301 -0.599 - 2TET C38 62 4.090 3.379 -0.598 - 2TET C39 63 4.082 3.521 -0.603 - 2TET C40 64 3.955 3.581 -0.601 - 2TET C41 65 4.210 3.601 -0.604 - 2TET N2 66 4.250 3.632 -0.468 - 2TET C42 67 4.212 3.721 -0.695 - 2TET C43 68 3.506 3.340 -0.417 - 2TET C44 69 3.509 3.263 -0.304 - 2TET H20 70 3.755 3.406 -0.118 - 2TET H21 71 3.746 3.553 -0.324 - 2TET H22 72 3.779 3.685 -0.780 - 2TET H23 73 3.391 3.734 -0.959 - 2TET H24 74 3.453 3.897 -1.001 - 2TET H25 75 3.367 3.873 -0.846 - 2TET H26 76 3.351 3.694 -0.717 - 2TET H27 77 3.384 3.554 -0.511 - 2TET H28 78 3.751 3.316 -0.615 - 2TET H29 79 3.974 3.192 -0.593 - 2TET H30 80 4.185 3.326 -0.601 - 2TET H31 81 3.945 3.689 -0.600 - 2TET H32 82 4.289 3.534 -0.640 - 2TET H33 83 4.182 3.678 -0.408 - 2TET H34 84 4.126 3.787 -0.685 - 2TET H35 85 4.221 3.689 -0.798 - 2TET H36 86 4.301 3.778 -0.663 - 2TET H37 87 3.418 3.332 -0.481 - 2TET H38 88 3.437 3.181 -0.304 - 3TET C45 89 4.367 3.607 -0.403 - 3TET O5 90 4.448 3.534 -0.462 - 3TET C46 91 4.394 3.651 -0.269 - 3TET C47 92 4.296 3.720 -0.191 - 3TET C48 93 4.316 3.743 -0.057 - 3TET C49 94 4.443 3.717 0.002 - 3TET C50 95 4.473 3.750 0.141 - 3TET C51 96 4.389 3.715 0.248 - 3TET C52 97 4.421 3.748 0.381 - 3TET C53 98 4.531 3.827 0.409 - 3TET O6 99 4.536 3.863 0.542 - 3TET C54 100 4.633 3.954 0.589 - 3TET C55 101 4.619 3.863 0.309 - 3TET C56 102 4.594 3.819 0.177 - 3TET C57 103 4.276 3.622 0.229 - 3TET C58 104 4.285 3.506 0.153 - 3TET C59 105 4.172 3.428 0.128 - 3TET C60 106 4.050 3.473 0.180 - 3TET C61 107 4.035 3.592 0.259 - 3TET C62 108 4.150 3.666 0.283 - 3TET C63 109 3.897 3.629 0.310 - 3TET N3 110 3.827 3.703 0.206 - 3TET C64 111 3.907 3.713 0.434 - 3TET C65 112 4.548 3.670 -0.078 - 3TET C66 113 4.522 3.626 -0.207 - 3TET H39 114 4.195 3.747 -0.217 - 3TET H40 115 4.239 3.783 0.009 - 3TET H41 116 4.358 3.718 0.465 - 3TET H42 117 4.681 3.921 0.683 - 3TET H43 118 4.581 4.050 0.601 - 3TET H44 119 4.717 3.969 0.521 - 3TET H45 120 4.710 3.920 0.324 - 3TET H46 121 4.666 3.839 0.099 - 3TET H47 122 4.381 3.484 0.106 - 3TET H48 123 4.182 3.337 0.070 - 3TET H49 124 3.957 3.419 0.164 - 3TET H50 125 4.147 3.757 0.342 - 3TET H51 126 3.840 3.539 0.333 - 3TET H52 127 3.808 3.799 0.231 - 3TET H53 128 3.806 3.730 0.472 - 3TET H54 129 3.956 3.809 0.416 - 3TET H55 130 3.966 3.660 0.510 - 3TET H56 131 4.644 3.659 -0.030 - 3TET H57 132 4.605 3.581 -0.261 - 4TET C67 133 3.746 3.642 0.110 - 4TET O7 134 3.730 3.521 0.111 - 4TET C68 135 3.674 3.723 0.015 - 4TET C69 136 3.560 3.667 -0.050 - 4TET C70 137 3.487 3.738 -0.151 - 4TET C71 138 3.527 3.874 -0.179 - 4TET C72 139 3.463 3.954 -0.282 - 4TET C73 140 3.421 4.089 -0.261 - 4TET C74 141 3.358 4.158 -0.368 - 4TET C75 142 3.340 4.101 -0.493 - 4TET O8 143 3.290 4.173 -0.600 - 4TET C76 144 3.250 4.111 -0.719 - 4TET C77 145 3.381 3.967 -0.507 - 4TET C78 146 3.442 3.895 -0.403 - 4TET C79 147 3.431 4.164 -0.130 - 4TET C80 148 3.481 4.290 -0.121 - 4TET C81 149 3.487 4.361 -0.001 - 4TET C82 150 3.444 4.292 0.118 - 4TET C83 151 3.397 4.164 0.117 - 4TET C84 152 3.384 4.100 -0.010 - 4TET C85 153 3.369 4.090 0.251 - 4TET N4 154 3.471 3.985 0.270 - 4TET C86 155 3.234 4.030 0.254 - 4TET C87 156 3.634 3.929 -0.103 - 4TET C88 157 3.701 3.856 -0.003 - 4TET H58 158 3.534 3.563 -0.034 - 4TET H59 159 3.416 3.691 -0.218 - 4TET H60 160 3.334 4.263 -0.358 - 4TET H61 161 3.334 4.090 -0.787 - 4TET H62 162 3.173 4.179 -0.755 - 4TET H63 163 3.189 4.021 -0.709 - 4TET H64 164 3.365 3.914 -0.600 - 4TET H65 165 3.474 3.792 -0.413 - 4TET H66 166 3.509 4.344 -0.212 - 4TET H67 167 3.519 4.465 -0.002 - 4TET H68 168 3.451 4.341 0.215 - 4TET H69 169 3.355 3.996 -0.015 - 4TET H70 170 3.377 4.158 0.336 - 4TET H71 171 3.456 3.900 0.217 - 4TET H72 172 3.157 4.108 0.248 - 4TET H73 173 3.224 3.974 0.347 - 4TET H74 174 3.219 3.962 0.170 - 4TET H75 175 3.665 4.032 -0.118 - 4TET H76 176 3.782 3.906 0.051 - 5CAP C89 177 4.653 2.664 -0.155 - 5CAP O9 178 4.600 2.754 -0.063 - 5CAP H77 179 4.646 2.713 -0.253 - 5CAP H78 180 4.587 2.577 -0.165 - 5CAP H79 181 4.752 2.636 -0.119 - 6CAP C90 182 3.868 4.152 0.322 - 6CAP C91 183 3.756 4.167 0.422 - 6CAP C92 184 3.738 4.315 0.452 - 6CAP C93 185 3.790 4.088 0.550 - 6CAP O10 186 3.627 4.134 0.364 - 6CAP C94 187 3.594 4.011 0.322 - 6CAP O11 188 3.665 3.915 0.316 - 6CAP H80 189 3.887 4.046 0.303 - 6CAP H81 190 3.958 4.204 0.356 - 6CAP H82 191 3.842 4.193 0.225 - 6CAP H83 192 3.656 4.326 0.525 - 6CAP H84 193 3.708 4.359 0.358 - 6CAP H85 194 3.829 4.354 0.497 - 6CAP H86 195 3.840 3.995 0.523 - 6CAP H87 196 3.860 4.150 0.608 - 6CAP H88 197 3.702 4.066 0.609 - 4.31664 4.31664 4.31664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226000.0 - 197 - 1TET C1 1 3.885 3.089 0.737 - 1TET O1 2 3.910 3.182 0.816 - 1TET C2 3 3.961 3.101 0.606 - 1TET C3 4 3.989 2.984 0.530 - 1TET C4 5 4.070 2.993 0.416 - 1TET C5 6 4.122 3.111 0.365 - 1TET C6 7 4.214 3.122 0.248 - 1TET C7 8 4.194 3.070 0.124 - 1TET C8 9 4.290 3.084 0.023 - 1TET C9 10 4.409 3.157 0.039 - 1TET O2 11 4.495 3.158 -0.069 - 1TET C10 12 4.623 3.215 -0.046 - 1TET C11 13 4.429 3.210 0.163 - 1TET C12 14 4.336 3.193 0.270 - 1TET C13 15 4.071 2.992 0.099 - 1TET C14 16 4.074 2.855 0.065 - 1TET C15 17 3.953 2.787 0.041 - 1TET C16 18 3.833 2.854 0.059 - 1TET C17 19 3.832 2.987 0.083 - 1TET C18 20 3.951 3.058 0.104 - 1TET C19 21 3.697 3.057 0.090 - 1TET N1 22 3.684 3.153 -0.021 - 1TET C20 23 3.680 3.133 0.224 - 1TET C21 24 4.097 3.228 0.444 - 1TET C22 25 4.018 3.225 0.558 - 1TET H1 26 3.943 2.891 0.559 - 1TET H2 27 4.093 2.904 0.357 - 1TET H3 28 4.278 3.041 -0.076 - 1TET H4 29 4.673 3.152 0.029 - 1TET H5 30 4.606 3.313 -0.002 - 1TET H6 31 4.683 3.224 -0.137 - 1TET H7 32 4.516 3.270 0.190 - 1TET H8 33 4.362 3.230 0.369 - 1TET H9 34 4.164 2.795 0.053 - 1TET H10 35 3.961 2.683 0.011 - 1TET H11 36 3.741 2.804 0.030 - 1TET H12 37 3.954 3.166 0.118 - 1TET H13 38 3.619 2.980 0.087 - 1TET H14 39 3.723 3.246 -0.003 - 1TET H15 40 3.618 3.220 0.201 - 1TET H16 41 3.774 3.164 0.271 - 1TET H17 42 3.629 3.068 0.296 - 1TET H18 43 4.136 3.322 0.405 - 1TET H19 44 4.008 3.314 0.617 - 2TET C23 45 3.604 3.126 -0.130 - 2TET O3 46 3.530 3.030 -0.125 - 2TET C24 47 3.603 3.219 -0.244 - 2TET C25 48 3.705 3.317 -0.259 - 2TET C26 49 3.690 3.417 -0.352 - 2TET C27 50 3.592 3.405 -0.448 - 2TET C28 51 3.578 3.501 -0.562 - 2TET C29 52 3.691 3.545 -0.635 - 2TET C30 53 3.666 3.646 -0.733 - 2TET C31 54 3.530 3.696 -0.759 - 2TET O4 55 3.497 3.791 -0.855 - 2TET C32 56 3.593 3.820 -0.956 - 2TET C33 57 3.427 3.649 -0.682 - 2TET C34 58 3.448 3.547 -0.586 - 2TET C35 59 3.831 3.504 -0.624 - 2TET C36 60 3.855 3.364 -0.609 - 2TET C37 61 3.985 3.319 -0.603 - 2TET C38 62 4.090 3.410 -0.600 - 2TET C39 63 4.065 3.547 -0.617 - 2TET C40 64 3.936 3.594 -0.623 - 2TET C41 65 4.181 3.645 -0.632 - 2TET N2 66 4.207 3.700 -0.496 - 2TET C42 67 4.155 3.774 -0.718 - 2TET C43 68 3.505 3.298 -0.447 - 2TET C44 69 3.501 3.207 -0.342 - 2TET H20 70 3.781 3.317 -0.181 - 2TET H21 71 3.755 3.502 -0.364 - 2TET H22 72 3.747 3.694 -0.786 - 2TET H23 73 3.684 3.859 -0.910 - 2TET H24 74 3.554 3.893 -1.027 - 2TET H25 75 3.629 3.728 -1.005 - 2TET H26 76 3.328 3.683 -0.708 - 2TET H27 77 3.358 3.517 -0.532 - 2TET H28 78 3.768 3.299 -0.606 - 2TET H29 79 3.992 3.211 -0.611 - 2TET H30 80 4.189 3.367 -0.585 - 2TET H31 81 3.916 3.699 -0.644 - 2TET H32 82 4.274 3.597 -0.667 - 2TET H33 83 4.127 3.693 -0.434 - 2TET H34 84 4.112 3.859 -0.663 - 2TET H35 85 4.091 3.739 -0.800 - 2TET H36 86 4.249 3.798 -0.767 - 2TET H37 87 3.433 3.289 -0.529 - 2TET H38 88 3.427 3.128 -0.339 - 3TET C45 89 4.320 3.757 -0.453 - 3TET O5 90 4.417 3.763 -0.528 - 3TET C46 91 4.332 3.803 -0.312 - 3TET C47 92 4.222 3.791 -0.224 - 3TET C48 93 4.231 3.827 -0.089 - 3TET C49 94 4.351 3.879 -0.039 - 3TET C50 95 4.364 3.919 0.104 - 3TET C51 96 4.315 3.841 0.208 - 3TET C52 97 4.328 3.886 0.342 - 3TET C53 98 4.383 4.009 0.373 - 3TET O6 99 4.391 4.062 0.495 - 3TET C54 100 4.362 3.979 0.610 - 3TET C55 101 4.424 4.088 0.265 - 3TET C56 102 4.419 4.041 0.133 - 3TET C57 103 4.252 3.709 0.189 - 3TET C58 104 4.331 3.609 0.122 - 3TET C59 105 4.273 3.481 0.099 - 3TET C60 106 4.144 3.451 0.147 - 3TET C61 107 4.069 3.548 0.216 - 3TET C62 108 4.124 3.676 0.234 - 3TET C63 109 3.928 3.517 0.261 - 3TET N3 110 3.845 3.600 0.180 - 3TET C64 111 3.908 3.549 0.409 - 3TET C65 112 4.456 3.909 -0.130 - 3TET C66 113 4.444 3.872 -0.263 - 3TET H39 114 4.129 3.751 -0.262 - 3TET H40 115 4.140 3.808 -0.033 - 3TET H41 116 4.300 3.821 0.423 - 3TET H42 117 4.269 3.921 0.600 - 3TET H43 118 4.344 4.036 0.701 - 3TET H44 119 4.444 3.910 0.635 - 3TET H45 120 4.457 4.190 0.279 - 3TET H46 121 4.456 4.115 0.063 - 3TET H47 122 4.428 3.623 0.077 - 3TET H48 123 4.335 3.411 0.044 - 3TET H49 124 4.105 3.351 0.128 - 3TET H50 125 4.074 3.750 0.296 - 3TET H51 126 3.912 3.410 0.252 - 3TET H52 127 3.856 3.700 0.165 - 3TET H53 128 3.985 3.494 0.463 - 3TET H54 129 3.809 3.517 0.444 - 3TET H55 130 3.923 3.654 0.437 - 3TET H56 131 4.548 3.952 -0.091 - 3TET H57 132 4.524 3.894 -0.333 - 4TET C67 133 3.767 3.549 0.078 - 4TET O7 134 3.751 3.425 0.077 - 4TET C68 135 3.688 3.632 -0.012 - 4TET C69 136 3.739 3.760 -0.055 - 4TET C70 137 3.664 3.848 -0.145 - 4TET C71 138 3.538 3.811 -0.188 - 4TET C72 139 3.458 3.904 -0.275 - 4TET C73 140 3.457 4.041 -0.252 - 4TET C74 141 3.383 4.121 -0.343 - 4TET C75 142 3.316 4.066 -0.451 - 4TET O8 143 3.239 4.128 -0.545 - 4TET C76 144 3.221 4.277 -0.538 - 4TET C77 145 3.326 3.928 -0.473 - 4TET C78 146 3.402 3.849 -0.385 - 4TET C79 147 3.515 4.106 -0.134 - 4TET C80 148 3.600 4.217 -0.148 - 4TET C81 149 3.664 4.271 -0.045 - 4TET C82 150 3.650 4.214 0.078 - 4TET C83 151 3.563 4.109 0.105 - 4TET C84 152 3.490 4.052 -0.001 - 4TET C85 153 3.542 4.060 0.248 - 4TET N4 154 3.633 3.951 0.273 - 4TET C86 155 3.400 4.012 0.291 - 4TET C87 156 3.488 3.681 -0.154 - 4TET C88 157 3.557 3.590 -0.061 - 4TET H58 158 3.838 3.792 -0.025 - 4TET H59 159 3.716 3.936 -0.185 - 4TET H60 160 3.373 4.228 -0.328 - 4TET H61 161 3.321 4.318 -0.558 - 4TET H62 162 3.180 4.311 -0.442 - 4TET H63 163 3.150 4.307 -0.616 - 4TET H64 164 3.280 3.887 -0.561 - 4TET H65 165 3.401 3.740 -0.394 - 4TET H66 166 3.627 4.248 -0.249 - 4TET H67 167 3.742 4.344 -0.062 - 4TET H68 168 3.706 4.271 0.151 - 4TET H69 169 3.434 3.964 0.029 - 4TET H70 170 3.567 4.147 0.310 - 4TET H71 171 3.613 3.861 0.230 - 4TET H72 172 3.400 4.001 0.400 - 4TET H73 173 3.369 3.919 0.243 - 4TET H74 174 3.330 4.090 0.259 - 4TET H75 175 3.397 3.640 -0.197 - 4TET H76 176 3.519 3.492 -0.033 - 5CAP C89 177 3.732 2.994 0.887 - 5CAP O9 178 3.802 2.987 0.759 - 5CAP H77 179 3.670 2.905 0.901 - 5CAP H78 180 3.663 3.079 0.893 - 5CAP H79 181 3.807 2.994 0.968 - 6CAP C90 182 3.958 4.266 0.397 - 6CAP C91 183 3.950 4.114 0.365 - 6CAP C92 184 3.994 4.027 0.486 - 6CAP C93 185 4.042 4.083 0.243 - 6CAP O10 186 3.813 4.089 0.337 - 6CAP C94 187 3.766 3.973 0.296 - 6CAP O11 188 3.837 3.882 0.257 - 6CAP H80 189 3.879 4.296 0.466 - 6CAP H81 190 3.942 4.318 0.302 - 6CAP H82 191 4.057 4.286 0.438 - 6CAP H83 192 3.945 4.059 0.578 - 6CAP H84 193 4.102 4.036 0.502 - 6CAP H85 194 3.981 3.919 0.472 - 6CAP H86 195 3.995 4.107 0.147 - 6CAP H87 196 4.138 4.133 0.252 - 6CAP H88 197 4.065 3.976 0.245 - 4.35162 4.35162 4.35162 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226200.0 - 197 - 1TET C1 1 4.380 2.990 -0.303 - 1TET O1 2 4.485 2.931 -0.322 - 1TET C2 3 4.339 3.012 -0.158 - 1TET C3 4 4.408 2.944 -0.057 - 1TET C4 5 4.370 2.959 0.077 - 1TET C5 6 4.269 3.050 0.107 - 1TET C6 7 4.235 3.070 0.255 - 1TET C7 8 4.100 3.059 0.298 - 1TET C8 9 4.074 3.104 0.429 - 1TET C9 10 4.178 3.142 0.521 - 1TET O2 11 4.151 3.181 0.652 - 1TET C10 12 4.017 3.211 0.690 - 1TET C11 13 4.307 3.137 0.479 - 1TET C12 14 4.337 3.102 0.342 - 1TET C13 15 3.992 2.997 0.221 - 1TET C14 16 3.998 2.862 0.187 - 1TET C15 17 3.888 2.806 0.122 - 1TET C16 18 3.774 2.880 0.104 - 1TET C17 19 3.762 3.012 0.139 - 1TET C18 20 3.877 3.075 0.198 - 1TET C19 21 3.630 3.086 0.138 - 1TET N1 22 3.625 3.172 0.022 - 1TET C20 23 3.604 3.156 0.271 - 1TET C21 24 4.208 3.125 0.010 - 1TET C22 25 4.243 3.106 -0.125 - 1TET H1 26 4.490 2.875 -0.073 - 1TET H2 27 4.401 2.887 0.153 - 1TET H3 28 3.969 3.097 0.458 - 1TET H4 29 3.950 3.124 0.692 - 1TET H5 30 3.966 3.287 0.631 - 1TET H6 31 4.021 3.247 0.794 - 1TET H7 32 4.392 3.165 0.541 - 1TET H8 33 4.441 3.102 0.312 - 1TET H9 34 4.086 2.799 0.186 - 1TET H10 35 3.886 2.706 0.080 - 1TET H11 36 3.689 2.824 0.066 - 1TET H12 37 3.882 3.178 0.233 - 1TET H13 38 3.549 3.013 0.139 - 1TET H14 39 3.677 3.259 0.027 - 1TET H15 40 3.501 3.192 0.264 - 1TET H16 41 3.666 3.245 0.283 - 1TET H17 42 3.609 3.092 0.359 - 1TET H18 43 4.135 3.200 0.037 - 1TET H19 44 4.192 3.158 -0.205 - 2TET C23 45 3.535 3.152 -0.088 - 2TET O3 46 3.475 3.044 -0.097 - 2TET C24 47 3.541 3.244 -0.203 - 2TET C25 48 3.618 3.361 -0.198 - 2TET C26 49 3.644 3.431 -0.317 - 2TET C27 50 3.580 3.403 -0.433 - 2TET C28 51 3.600 3.492 -0.547 - 2TET C29 52 3.729 3.523 -0.603 - 2TET C30 53 3.726 3.608 -0.710 - 2TET C31 54 3.614 3.678 -0.752 - 2TET O4 55 3.622 3.784 -0.840 - 2TET C32 56 3.703 3.761 -0.950 - 2TET C33 57 3.494 3.649 -0.696 - 2TET C34 58 3.486 3.563 -0.591 - 2TET C35 59 3.854 3.455 -0.559 - 2TET C36 60 3.853 3.316 -0.534 - 2TET C37 61 3.969 3.247 -0.504 - 2TET C38 62 4.090 3.316 -0.500 - 2TET C39 63 4.102 3.453 -0.527 - 2TET C40 64 3.980 3.526 -0.546 - 2TET C41 65 4.233 3.522 -0.541 - 2TET N2 66 4.250 3.620 -0.433 - 2TET C42 67 4.250 3.586 -0.672 - 2TET C43 68 3.492 3.293 -0.438 - 2TET C44 69 3.482 3.213 -0.325 - 2TET H20 70 3.664 3.396 -0.107 - 2TET H21 71 3.702 3.522 -0.307 - 2TET H22 72 3.819 3.630 -0.762 - 2TET H23 73 3.794 3.821 -0.939 - 2TET H24 74 3.656 3.800 -1.040 - 2TET H25 75 3.715 3.656 -0.978 - 2TET H26 76 3.402 3.693 -0.734 - 2TET H27 77 3.388 3.540 -0.551 - 2TET H28 78 3.763 3.256 -0.539 - 2TET H29 79 3.964 3.141 -0.479 - 2TET H30 80 4.178 3.253 -0.489 - 2TET H31 81 3.985 3.632 -0.564 - 2TET H32 82 4.314 3.450 -0.521 - 2TET H33 83 4.174 3.625 -0.364 - 2TET H34 84 4.355 3.614 -0.689 - 2TET H35 85 4.193 3.679 -0.680 - 2TET H36 86 4.220 3.514 -0.750 - 2TET H37 87 3.442 3.278 -0.534 - 2TET H38 88 3.427 3.120 -0.332 - 3TET C45 89 4.364 3.686 -0.392 - 3TET O5 90 4.464 3.677 -0.461 - 3TET C46 91 4.368 3.757 -0.270 - 3TET C47 92 4.245 3.788 -0.210 - 3TET C48 93 4.243 3.849 -0.082 - 3TET C49 94 4.363 3.879 -0.016 - 3TET C50 95 4.357 3.943 0.119 - 3TET C51 96 4.308 3.872 0.231 - 3TET C52 97 4.307 3.941 0.353 - 3TET C53 98 4.343 4.075 0.366 - 3TET O6 99 4.317 4.121 0.493 - 3TET C54 100 4.389 4.247 0.522 - 3TET C55 101 4.383 4.145 0.253 - 3TET C56 102 4.399 4.075 0.132 - 3TET C57 103 4.254 3.736 0.233 - 3TET C58 104 4.340 3.630 0.197 - 3TET C59 105 4.298 3.495 0.198 - 3TET C60 106 4.173 3.462 0.248 - 3TET C61 107 4.085 3.569 0.288 - 3TET C62 108 4.130 3.699 0.287 - 3TET C63 109 3.946 3.530 0.333 - 3TET N3 110 3.860 3.613 0.255 - 3TET C64 111 3.928 3.560 0.480 - 3TET C65 112 4.488 3.849 -0.080 - 3TET C66 113 4.490 3.793 -0.206 - 3TET H39 114 4.147 3.765 -0.251 - 3TET H40 115 4.148 3.871 -0.036 - 3TET H41 116 4.263 3.892 0.439 - 3TET H42 117 4.494 4.246 0.493 - 3TET H43 118 4.387 4.248 0.632 - 3TET H44 119 4.338 4.333 0.479 - 3TET H45 120 4.401 4.252 0.255 - 3TET H46 121 4.432 4.142 0.051 - 3TET H47 122 4.436 3.662 0.159 - 3TET H48 123 4.360 3.411 0.165 - 3TET H49 124 4.143 3.359 0.259 - 3TET H50 125 4.073 3.776 0.338 - 3TET H51 126 3.924 3.425 0.307 - 3TET H52 127 3.837 3.708 0.287 - 3TET H53 128 3.994 3.500 0.542 - 3TET H54 129 3.826 3.533 0.509 - 3TET H55 130 3.943 3.666 0.501 - 3TET H56 131 4.576 3.863 -0.017 - 3TET H57 132 4.586 3.767 -0.250 - 4TET C67 133 3.784 3.574 0.153 - 4TET O7 134 3.788 3.459 0.110 - 4TET C68 135 3.686 3.664 0.079 - 4TET C69 136 3.566 3.620 0.025 - 4TET C70 137 3.489 3.697 -0.063 - 4TET C71 138 3.531 3.828 -0.096 - 4TET C72 139 3.447 3.914 -0.188 - 4TET C73 140 3.407 4.043 -0.150 - 4TET C74 141 3.315 4.108 -0.233 - 4TET C75 142 3.276 4.056 -0.353 - 4TET O8 143 3.193 4.127 -0.437 - 4TET C76 144 3.183 4.273 -0.411 - 4TET C77 145 3.321 3.934 -0.394 - 4TET C78 146 3.397 3.858 -0.310 - 4TET C79 147 3.450 4.117 -0.032 - 4TET C80 148 3.504 4.244 -0.052 - 4TET C81 149 3.539 4.327 0.057 - 4TET C82 150 3.520 4.280 0.188 - 4TET C83 151 3.479 4.143 0.204 - 4TET C84 152 3.442 4.064 0.097 - 4TET C85 153 3.472 4.098 0.348 - 4TET N4 154 3.569 3.990 0.370 - 4TET C86 155 3.323 4.060 0.394 - 4TET C87 156 3.654 3.872 -0.041 - 4TET C88 157 3.727 3.791 0.045 - 4TET H58 158 3.535 3.522 0.059 - 4TET H59 159 3.390 3.664 -0.095 - 4TET H60 160 3.276 4.200 -0.194 - 4TET H61 161 3.104 4.286 -0.337 - 4TET H62 162 3.152 4.333 -0.498 - 4TET H63 163 3.282 4.308 -0.380 - 4TET H64 164 3.290 3.895 -0.490 - 4TET H65 165 3.411 3.753 -0.336 - 4TET H66 166 3.506 4.292 -0.150 - 4TET H67 167 3.573 4.428 0.038 - 4TET H68 168 3.546 4.333 0.280 - 4TET H69 169 3.399 3.967 0.117 - 4TET H70 170 3.500 4.181 0.416 - 4TET H71 171 3.534 3.898 0.345 - 4TET H72 172 3.262 4.150 0.392 - 4TET H73 173 3.329 4.003 0.487 - 4TET H74 174 3.291 3.991 0.315 - 4TET H75 175 3.685 3.972 -0.068 - 4TET H76 176 3.820 3.835 0.083 - 5CAP C89 177 4.305 2.992 -0.530 - 5CAP O9 178 4.292 3.035 -0.397 - 5CAP H77 179 4.399 3.028 -0.570 - 5CAP H78 180 4.229 3.038 -0.593 - 5CAP H79 181 4.299 2.883 -0.531 - 6CAP C90 182 3.970 4.104 0.449 - 6CAP C91 183 3.897 4.154 0.325 - 6CAP C92 184 3.956 4.090 0.199 - 6CAP C93 185 3.907 4.305 0.306 - 6CAP O10 186 3.754 4.127 0.341 - 6CAP C94 187 3.703 4.005 0.351 - 6CAP O11 188 3.763 3.894 0.354 - 6CAP H80 189 4.060 4.160 0.476 - 6CAP H81 190 3.993 3.998 0.434 - 6CAP H82 191 3.908 4.115 0.537 - 6CAP H83 192 3.885 4.118 0.122 - 6CAP H84 193 3.961 3.981 0.205 - 6CAP H85 194 4.056 4.126 0.174 - 6CAP H86 195 3.850 4.333 0.217 - 6CAP H87 196 3.873 4.366 0.390 - 6CAP H88 197 4.013 4.332 0.292 - 4.31897 4.31897 4.31897 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226400.0 - 197 - 1TET C1 1 4.321 2.614 -0.050 - 1TET O1 2 4.282 2.624 -0.163 - 1TET C2 3 4.297 2.726 0.045 - 1TET C3 4 4.343 2.734 0.181 - 1TET C4 5 4.321 2.847 0.261 - 1TET C5 6 4.238 2.951 0.218 - 1TET C6 7 4.211 3.069 0.302 - 1TET C7 8 4.078 3.109 0.331 - 1TET C8 9 4.074 3.216 0.420 - 1TET C9 10 4.179 3.294 0.463 - 1TET O2 11 4.156 3.393 0.553 - 1TET C10 12 4.264 3.492 0.572 - 1TET C11 13 4.309 3.255 0.424 - 1TET C12 14 4.324 3.141 0.340 - 1TET C13 15 3.959 3.031 0.298 - 1TET C14 16 3.942 2.899 0.342 - 1TET C15 17 3.819 2.831 0.334 - 1TET C16 18 3.707 2.898 0.289 - 1TET C17 19 3.715 3.028 0.244 - 1TET C18 20 3.844 3.088 0.236 - 1TET C19 21 3.597 3.110 0.183 - 1TET N1 22 3.627 3.180 0.059 - 1TET C20 23 3.565 3.216 0.282 - 1TET C21 24 4.179 2.937 0.092 - 1TET C22 25 4.214 2.828 0.005 - 1TET H1 26 4.406 2.653 0.220 - 1TET H2 27 4.366 2.843 0.360 - 1TET H3 28 3.981 3.254 0.463 - 1TET H4 29 4.221 3.572 0.634 - 1TET H5 30 4.291 3.539 0.477 - 1TET H6 31 4.352 3.447 0.619 - 1TET H7 32 4.392 3.316 0.458 - 1TET H8 33 4.422 3.107 0.311 - 1TET H9 34 4.031 2.854 0.387 - 1TET H10 35 3.816 2.727 0.366 - 1TET H11 36 3.618 2.837 0.288 - 1TET H12 37 3.867 3.188 0.201 - 1TET H13 38 3.512 3.044 0.164 - 1TET H14 39 3.663 3.276 0.062 - 1TET H15 40 3.524 3.175 0.375 - 1TET H16 41 3.487 3.284 0.245 - 1TET H17 42 3.651 3.280 0.302 - 1TET H18 43 4.118 3.019 0.058 - 1TET H19 44 4.168 2.824 -0.094 - 2TET C23 45 3.578 3.137 -0.064 - 2TET O3 46 3.564 3.017 -0.078 - 2TET C24 47 3.582 3.231 -0.176 - 2TET C25 48 3.658 3.352 -0.173 - 2TET C26 49 3.646 3.439 -0.286 - 2TET C27 50 3.555 3.415 -0.387 - 2TET C28 51 3.553 3.504 -0.494 - 2TET C29 52 3.668 3.529 -0.583 - 2TET C30 53 3.639 3.609 -0.692 - 2TET C31 54 3.516 3.681 -0.711 - 2TET O4 55 3.482 3.772 -0.810 - 2TET C32 56 3.563 3.781 -0.927 - 2TET C33 57 3.412 3.659 -0.622 - 2TET C34 58 3.432 3.570 -0.519 - 2TET C35 59 3.804 3.466 -0.576 - 2TET C36 60 3.822 3.332 -0.536 - 2TET C37 61 3.948 3.274 -0.541 - 2TET C38 62 4.061 3.349 -0.580 - 2TET C39 63 4.048 3.483 -0.617 - 2TET C40 64 3.920 3.539 -0.617 - 2TET C41 65 4.173 3.571 -0.639 - 2TET N2 66 4.193 3.645 -0.522 - 2TET C42 67 4.163 3.664 -0.759 - 2TET C43 68 3.483 3.296 -0.395 - 2TET C44 69 3.496 3.201 -0.292 - 2TET H20 70 3.714 3.386 -0.087 - 2TET H21 71 3.718 3.521 -0.283 - 2TET H22 72 3.717 3.629 -0.766 - 2TET H23 73 3.502 3.805 -1.014 - 2TET H24 74 3.613 3.686 -0.950 - 2TET H25 75 3.640 3.858 -0.928 - 2TET H26 76 3.316 3.710 -0.633 - 2TET H27 77 3.348 3.549 -0.454 - 2TET H28 78 3.737 3.266 -0.520 - 2TET H29 79 3.963 3.168 -0.521 - 2TET H30 80 4.160 3.306 -0.583 - 2TET H31 81 3.905 3.642 -0.648 - 2TET H32 82 4.264 3.512 -0.653 - 2TET H33 83 4.118 3.653 -0.454 - 2TET H34 84 4.146 3.605 -0.849 - 2TET H35 85 4.254 3.726 -0.762 - 2TET H36 86 4.079 3.733 -0.747 - 2TET H37 87 3.422 3.286 -0.485 - 2TET H38 88 3.451 3.103 -0.299 - 3TET C45 89 4.308 3.707 -0.476 - 3TET O5 90 4.410 3.692 -0.544 - 3TET C46 91 4.310 3.744 -0.332 - 3TET C47 92 4.438 3.762 -0.270 - 3TET C48 93 4.451 3.807 -0.144 - 3TET C49 94 4.342 3.845 -0.070 - 3TET C50 95 4.350 3.896 0.072 - 3TET C51 96 4.275 3.852 0.183 - 3TET C52 97 4.281 3.931 0.295 - 3TET C53 98 4.353 4.050 0.313 - 3TET O6 99 4.350 4.111 0.433 - 3TET C54 100 4.453 4.210 0.455 - 3TET C55 101 4.426 4.095 0.203 - 3TET C56 102 4.427 4.017 0.087 - 3TET C57 103 4.202 3.725 0.191 - 3TET C58 104 4.266 3.609 0.140 - 3TET C59 105 4.196 3.493 0.153 - 3TET C60 106 4.070 3.482 0.212 - 3TET C61 107 4.004 3.593 0.260 - 3TET C62 108 4.075 3.720 0.248 - 3TET C63 109 3.868 3.588 0.317 - 3TET N3 110 3.783 3.662 0.231 - 3TET C64 111 3.874 3.638 0.464 - 3TET C65 112 4.215 3.831 -0.131 - 3TET C66 113 4.198 3.778 -0.256 - 3TET H39 114 4.534 3.742 -0.319 - 3TET H40 115 4.547 3.810 -0.093 - 3TET H41 116 4.229 3.898 0.385 - 3TET H42 117 4.435 4.299 0.396 - 3TET H43 118 4.551 4.172 0.427 - 3TET H44 119 4.460 4.234 0.561 - 3TET H45 120 4.495 4.178 0.207 - 3TET H46 121 4.492 4.051 0.008 - 3TET H47 122 4.361 3.608 0.086 - 3TET H48 123 4.243 3.405 0.110 - 3TET H49 124 4.036 3.379 0.219 - 3TET H50 125 4.022 3.805 0.290 - 3TET H51 126 3.834 3.484 0.324 - 3TET H52 127 3.788 3.763 0.229 - 3TET H53 128 3.929 3.573 0.533 - 3TET H54 129 3.772 3.648 0.502 - 3TET H55 130 3.916 3.739 0.468 - 3TET H56 131 4.126 3.857 -0.074 - 3TET H57 132 4.099 3.778 -0.302 - 4TET C67 133 3.707 3.610 0.130 - 4TET O7 134 3.683 3.491 0.126 - 4TET C68 135 3.661 3.702 0.020 - 4TET C69 136 3.545 3.675 -0.056 - 4TET C70 137 3.497 3.766 -0.152 - 4TET C71 138 3.561 3.889 -0.178 - 4TET C72 139 3.513 3.986 -0.282 - 4TET C73 140 3.527 4.127 -0.269 - 4TET C74 141 3.490 4.207 -0.380 - 4TET C75 142 3.448 4.156 -0.505 - 4TET O8 143 3.418 4.236 -0.608 - 4TET C76 144 3.425 4.183 -0.740 - 4TET C77 145 3.431 4.016 -0.509 - 4TET C78 146 3.458 3.933 -0.402 - 4TET C79 147 3.561 4.197 -0.142 - 4TET C80 148 3.640 4.318 -0.140 - 4TET C81 149 3.673 4.390 -0.020 - 4TET C82 150 3.638 4.334 0.101 - 4TET C83 151 3.561 4.210 0.105 - 4TET C84 152 3.524 4.147 -0.016 - 4TET C85 153 3.517 4.153 0.240 - 4TET N4 154 3.604 4.038 0.260 - 4TET C86 155 3.370 4.114 0.258 - 4TET C87 156 3.680 3.910 -0.106 - 4TET C88 157 3.727 3.823 -0.012 - 4TET H58 158 3.491 3.584 -0.032 - 4TET H59 159 3.402 3.745 -0.201 - 4TET H60 160 3.493 4.312 -0.357 - 4TET H61 161 3.520 4.133 -0.759 - 4TET H62 162 3.417 4.266 -0.811 - 4TET H63 163 3.340 4.116 -0.756 - 4TET H64 164 3.390 3.969 -0.599 - 4TET H65 165 3.450 3.824 -0.407 - 4TET H66 166 3.672 4.365 -0.232 - 4TET H67 167 3.734 4.480 -0.022 - 4TET H68 168 3.667 4.384 0.193 - 4TET H69 169 3.460 4.059 -0.012 - 4TET H70 170 3.538 4.231 0.313 - 4TET H71 171 3.591 3.960 0.195 - 4TET H72 172 3.315 4.198 0.216 - 4TET H73 173 3.341 4.089 0.361 - 4TET H74 174 3.352 4.020 0.205 - 4TET H75 175 3.736 4.000 -0.134 - 4TET H76 176 3.824 3.852 0.025 - 5CAP C89 177 4.439 2.405 -0.091 - 5CAP O9 178 4.405 2.513 -0.005 - 5CAP H77 179 4.472 2.438 -0.190 - 5CAP H78 180 4.351 2.341 -0.102 - 5CAP H79 181 4.523 2.348 -0.049 - 6CAP C90 182 3.848 4.295 0.551 - 6CAP C91 183 3.860 4.156 0.495 - 6CAP C92 184 3.859 4.049 0.609 - 6CAP C93 185 3.985 4.149 0.406 - 6CAP O10 186 3.738 4.156 0.415 - 6CAP C94 187 3.714 4.044 0.345 - 6CAP O11 188 3.777 3.939 0.344 - 6CAP H80 189 3.749 4.318 0.591 - 6CAP H81 190 3.861 4.369 0.471 - 6CAP H82 191 3.924 4.320 0.625 - 6CAP H83 192 3.761 4.046 0.656 - 6CAP H84 193 3.939 4.073 0.680 - 6CAP H85 194 3.889 3.951 0.571 - 6CAP H86 195 4.073 4.181 0.464 - 6CAP H87 196 4.006 4.053 0.358 - 6CAP H88 197 3.965 4.216 0.323 - 4.31039 4.31039 4.31039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226800.0 - 197 - 1TET C1 1 4.174 2.553 -0.112 - 1TET O1 2 4.113 2.561 -0.216 - 1TET C2 3 4.179 2.665 -0.025 - 1TET C3 4 4.237 2.660 0.103 - 1TET C4 5 4.239 2.768 0.190 - 1TET C5 6 4.186 2.891 0.154 - 1TET C6 7 4.191 3.000 0.254 - 1TET C7 8 4.076 3.054 0.305 - 1TET C8 9 4.093 3.160 0.396 - 1TET C9 10 4.218 3.208 0.440 - 1TET O2 11 4.222 3.305 0.543 - 1TET C10 12 4.337 3.389 0.558 - 1TET C11 13 4.330 3.144 0.391 - 1TET C12 14 4.314 3.041 0.296 - 1TET C13 15 3.937 3.005 0.284 - 1TET C14 16 3.905 2.866 0.287 - 1TET C15 17 3.775 2.827 0.276 - 1TET C16 18 3.675 2.919 0.258 - 1TET C17 19 3.706 3.056 0.263 - 1TET C18 20 3.838 3.098 0.280 - 1TET C19 21 3.594 3.159 0.236 - 1TET N1 22 3.613 3.223 0.111 - 1TET C20 23 3.593 3.264 0.347 - 1TET C21 24 4.117 2.901 0.029 - 1TET C22 25 4.117 2.788 -0.059 - 1TET H1 26 4.286 2.567 0.131 - 1TET H2 27 4.282 2.765 0.289 - 1TET H3 28 4.005 3.200 0.447 - 1TET H4 29 4.384 3.381 0.656 - 1TET H5 30 4.300 3.492 0.551 - 1TET H6 31 4.413 3.363 0.483 - 1TET H7 32 4.428 3.174 0.426 - 1TET H8 33 4.399 2.988 0.255 - 1TET H9 34 3.983 2.792 0.305 - 1TET H10 35 3.750 2.720 0.279 - 1TET H11 36 3.573 2.893 0.233 - 1TET H12 37 3.868 3.203 0.277 - 1TET H13 38 3.499 3.104 0.232 - 1TET H14 39 3.655 3.316 0.114 - 1TET H15 40 3.580 3.221 0.446 - 1TET H16 41 3.512 3.338 0.337 - 1TET H17 42 3.687 3.319 0.349 - 1TET H18 43 4.068 2.993 0.003 - 1TET H19 44 4.054 2.801 -0.146 - 2TET C23 45 3.551 3.188 -0.007 - 2TET O3 46 3.485 3.084 -0.011 - 2TET C24 47 3.557 3.261 -0.139 - 2TET C25 48 3.629 3.381 -0.155 - 2TET C26 49 3.641 3.449 -0.278 - 2TET C27 50 3.570 3.402 -0.391 - 2TET C28 51 3.569 3.476 -0.512 - 2TET C29 52 3.689 3.515 -0.581 - 2TET C30 53 3.674 3.601 -0.691 - 2TET C31 54 3.552 3.655 -0.731 - 2TET O4 55 3.550 3.743 -0.836 - 2TET C32 56 3.448 3.730 -0.934 - 2TET C33 57 3.435 3.607 -0.672 - 2TET C34 58 3.445 3.519 -0.567 - 2TET C35 59 3.826 3.461 -0.556 - 2TET C36 60 3.848 3.331 -0.520 - 2TET C37 61 3.977 3.279 -0.515 - 2TET C38 62 4.092 3.370 -0.528 - 2TET C39 63 4.069 3.504 -0.554 - 2TET C40 64 3.937 3.551 -0.574 - 2TET C41 65 4.186 3.601 -0.569 - 2TET N2 66 4.189 3.699 -0.459 - 2TET C42 67 4.181 3.679 -0.695 - 2TET C43 68 3.489 3.283 -0.372 - 2TET C44 69 3.491 3.215 -0.252 - 2TET H20 70 3.687 3.417 -0.071 - 2TET H21 71 3.712 3.530 -0.285 - 2TET H22 72 3.759 3.636 -0.749 - 2TET H23 73 3.453 3.811 -1.006 - 2TET H24 74 3.347 3.725 -0.890 - 2TET H25 75 3.459 3.639 -0.994 - 2TET H26 76 3.336 3.648 -0.693 - 2TET H27 77 3.356 3.490 -0.512 - 2TET H28 78 3.769 3.257 -0.512 - 2TET H29 79 3.993 3.174 -0.495 - 2TET H30 80 4.192 3.330 -0.521 - 2TET H31 81 3.918 3.655 -0.602 - 2TET H32 82 4.279 3.543 -0.569 - 2TET H33 83 4.107 3.704 -0.399 - 2TET H34 84 4.276 3.733 -0.706 - 2TET H35 85 4.101 3.753 -0.698 - 2TET H36 86 4.186 3.610 -0.780 - 2TET H37 87 3.432 3.242 -0.455 - 2TET H38 88 3.436 3.123 -0.234 - 3TET C45 89 4.306 3.759 -0.409 - 3TET O5 90 4.411 3.740 -0.473 - 3TET C46 91 4.306 3.826 -0.281 - 3TET C47 92 4.428 3.865 -0.232 - 3TET C48 93 4.441 3.929 -0.103 - 3TET C49 94 4.329 3.941 -0.024 - 3TET C50 95 4.345 3.990 0.120 - 3TET C51 96 4.309 3.920 0.238 - 3TET C52 97 4.324 3.981 0.365 - 3TET C53 98 4.385 4.108 0.377 - 3TET O6 99 4.401 4.155 0.504 - 3TET C54 100 4.494 4.263 0.524 - 3TET C55 101 4.424 4.173 0.258 - 3TET C56 102 4.405 4.114 0.137 - 3TET C57 103 4.260 3.782 0.219 - 3TET C58 104 4.325 3.680 0.156 - 3TET C59 105 4.271 3.551 0.147 - 3TET C60 106 4.150 3.526 0.221 - 3TET C61 107 4.083 3.633 0.286 - 3TET C62 108 4.138 3.756 0.281 - 3TET C63 109 3.947 3.604 0.338 - 3TET N3 110 3.862 3.673 0.248 - 3TET C64 111 3.928 3.662 0.479 - 3TET C65 112 4.206 3.901 -0.075 - 3TET C66 113 4.196 3.853 -0.204 - 3TET H39 114 4.519 3.847 -0.288 - 3TET H40 115 4.535 3.949 -0.052 - 3TET H41 116 4.294 3.934 0.458 - 3TET H42 117 4.475 4.352 0.462 - 3TET H43 118 4.594 4.227 0.499 - 3TET H44 119 4.507 4.294 0.627 - 3TET H45 120 4.474 4.269 0.260 - 3TET H46 121 4.441 4.168 0.050 - 3TET H47 122 4.420 3.687 0.103 - 3TET H48 123 4.322 3.469 0.097 - 3TET H49 124 4.112 3.424 0.228 - 3TET H50 125 4.082 3.835 0.330 - 3TET H51 126 3.920 3.498 0.345 - 3TET H52 127 3.880 3.773 0.241 - 3TET H53 128 3.827 3.636 0.512 - 3TET H54 129 3.929 3.770 0.485 - 3TET H55 130 3.994 3.619 0.555 - 3TET H56 131 4.112 3.916 -0.024 - 3TET H57 132 4.091 3.834 -0.228 - 4TET C67 133 3.762 3.617 0.171 - 4TET O7 134 3.737 3.499 0.177 - 4TET C68 135 3.699 3.702 0.063 - 4TET C69 136 3.571 3.662 0.024 - 4TET C70 137 3.504 3.740 -0.073 - 4TET C71 138 3.558 3.849 -0.132 - 4TET C72 139 3.490 3.930 -0.234 - 4TET C73 140 3.469 4.067 -0.232 - 4TET C74 141 3.399 4.132 -0.343 - 4TET C75 142 3.352 4.052 -0.444 - 4TET O8 143 3.282 4.113 -0.549 - 4TET C76 144 3.335 4.082 -0.685 - 4TET C77 145 3.365 3.916 -0.435 - 4TET C78 146 3.433 3.852 -0.334 - 4TET C79 147 3.520 4.155 -0.131 - 4TET C80 148 3.594 4.267 -0.172 - 4TET C81 149 3.645 4.355 -0.073 - 4TET C82 150 3.631 4.320 0.064 - 4TET C83 151 3.554 4.209 0.100 - 4TET C84 152 3.502 4.128 0.003 - 4TET C85 153 3.534 4.168 0.245 - 4TET N4 154 3.622 4.052 0.258 - 4TET C86 155 3.390 4.133 0.285 - 4TET C87 156 3.688 3.891 -0.079 - 4TET C88 157 3.765 3.818 0.009 - 4TET H58 158 3.527 3.576 0.073 - 4TET H59 159 3.407 3.700 -0.098 - 4TET H60 160 3.379 4.240 -0.342 - 4TET H61 161 3.340 3.973 -0.694 - 4TET H62 162 3.435 4.126 -0.694 - 4TET H63 163 3.265 4.125 -0.756 - 4TET H64 164 3.318 3.856 -0.513 - 4TET H65 165 3.447 3.746 -0.332 - 4TET H66 166 3.609 4.300 -0.274 - 4TET H67 167 3.696 4.448 -0.099 - 4TET H68 168 3.675 4.394 0.131 - 4TET H69 169 3.442 4.039 0.024 - 4TET H70 170 3.566 4.254 0.303 - 4TET H71 171 3.599 3.961 0.217 - 4TET H72 172 3.318 4.206 0.246 - 4TET H73 173 3.385 4.123 0.394 - 4TET H74 174 3.369 4.036 0.239 - 4TET H75 175 3.737 3.980 -0.119 - 4TET H76 176 3.866 3.844 0.042 - 5CAP C89 177 4.244 2.337 -0.175 - 5CAP O9 178 4.250 2.445 -0.080 - 5CAP H77 179 4.263 2.241 -0.125 - 5CAP H78 180 4.321 2.348 -0.251 - 5CAP H79 181 4.145 2.327 -0.221 - 6CAP C90 182 3.971 4.371 0.328 - 6CAP C91 183 3.945 4.217 0.321 - 6CAP C92 184 3.998 4.166 0.457 - 6CAP C93 185 4.029 4.160 0.206 - 6CAP O10 186 3.802 4.192 0.314 - 6CAP C94 187 3.752 4.066 0.282 - 6CAP O11 188 3.813 3.959 0.277 - 6CAP H80 189 3.899 4.417 0.397 - 6CAP H81 190 3.963 4.414 0.227 - 6CAP H82 191 4.074 4.400 0.353 - 6CAP H83 192 3.935 4.211 0.535 - 6CAP H84 193 4.102 4.193 0.470 - 6CAP H85 194 3.982 4.058 0.468 - 6CAP H86 195 4.129 4.204 0.207 - 6CAP H87 196 4.037 4.051 0.216 - 6CAP H88 197 3.990 4.189 0.109 - 4.32147 4.32147 4.32147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 227200.0 - 197 - 1TET C1 1 4.325 2.757 -0.193 - 1TET O1 2 4.284 2.795 -0.301 - 1TET C2 3 4.290 2.833 -0.073 - 1TET C3 4 4.332 2.798 0.054 - 1TET C4 5 4.298 2.875 0.169 - 1TET C5 6 4.223 2.990 0.158 - 1TET C6 7 4.196 3.077 0.273 - 1TET C7 8 4.064 3.111 0.315 - 1TET C8 9 4.047 3.196 0.420 - 1TET C9 10 4.153 3.242 0.501 - 1TET O2 11 4.137 3.316 0.614 - 1TET C10 12 4.014 3.313 0.681 - 1TET C11 13 4.279 3.207 0.461 - 1TET C12 14 4.306 3.140 0.340 - 1TET C13 15 3.943 3.051 0.259 - 1TET C14 16 3.936 2.912 0.246 - 1TET C15 17 3.818 2.854 0.192 - 1TET C16 18 3.709 2.937 0.161 - 1TET C17 19 3.714 3.076 0.178 - 1TET C18 20 3.837 3.134 0.213 - 1TET C19 21 3.589 3.161 0.166 - 1TET N1 22 3.603 3.244 0.041 - 1TET C20 23 3.571 3.253 0.285 - 1TET C21 24 4.176 3.024 0.027 - 1TET C22 25 4.215 2.952 -0.084 - 1TET H1 26 4.392 2.709 0.065 - 1TET H2 27 4.330 2.855 0.270 - 1TET H3 28 3.943 3.215 0.446 - 1TET H4 29 4.019 3.338 0.787 - 1TET H5 30 3.969 3.214 0.675 - 1TET H6 31 3.942 3.377 0.630 - 1TET H7 32 4.364 3.247 0.514 - 1TET H8 33 4.407 3.112 0.311 - 1TET H9 34 4.014 2.843 0.279 - 1TET H10 35 3.819 2.746 0.191 - 1TET H11 36 3.613 2.895 0.136 - 1TET H12 37 3.844 3.242 0.222 - 1TET H13 38 3.503 3.092 0.163 - 1TET H14 39 3.654 3.332 0.044 - 1TET H15 40 3.551 3.192 0.373 - 1TET H16 41 3.487 3.317 0.254 - 1TET H17 42 3.658 3.316 0.309 - 1TET H18 43 4.116 3.111 0.005 - 1TET H19 44 4.177 2.987 -0.179 - 2TET C23 45 3.535 3.210 -0.080 - 2TET O3 46 3.479 3.102 -0.086 - 2TET C24 47 3.545 3.296 -0.200 - 2TET C25 48 3.622 3.415 -0.203 - 2TET C26 49 3.634 3.493 -0.315 - 2TET C27 50 3.577 3.447 -0.437 - 2TET C28 51 3.599 3.514 -0.567 - 2TET C29 52 3.728 3.533 -0.628 - 2TET C30 53 3.735 3.605 -0.748 - 2TET C31 54 3.618 3.656 -0.811 - 2TET O4 55 3.631 3.720 -0.934 - 2TET C32 56 3.575 3.851 -0.934 - 2TET C33 57 3.495 3.642 -0.750 - 2TET C34 58 3.484 3.564 -0.631 - 2TET C35 59 3.853 3.472 -0.569 - 2TET C36 60 3.855 3.348 -0.505 - 2TET C37 61 3.974 3.298 -0.452 - 2TET C38 62 4.091 3.375 -0.458 - 2TET C39 63 4.095 3.493 -0.535 - 2TET C40 64 3.970 3.546 -0.581 - 2TET C41 65 4.227 3.569 -0.564 - 2TET N2 66 4.238 3.662 -0.453 - 2TET C42 67 4.235 3.631 -0.703 - 2TET C43 68 3.491 3.337 -0.435 - 2TET C44 69 3.477 3.260 -0.318 - 2TET H20 70 3.672 3.441 -0.110 - 2TET H21 71 3.690 3.586 -0.324 - 2TET H22 72 3.832 3.623 -0.794 - 2TET H23 73 3.646 3.929 -0.960 - 2TET H24 74 3.527 3.883 -0.840 - 2TET H25 75 3.499 3.851 -1.013 - 2TET H26 76 3.405 3.685 -0.793 - 2TET H27 77 3.385 3.559 -0.588 - 2TET H28 78 3.766 3.287 -0.496 - 2TET H29 79 3.965 3.207 -0.394 - 2TET H30 80 4.179 3.328 -0.414 - 2TET H31 81 3.967 3.643 -0.628 - 2TET H32 82 4.307 3.495 -0.557 - 2TET H33 83 4.169 3.648 -0.378 - 2TET H34 84 4.339 3.659 -0.727 - 2TET H35 85 4.176 3.723 -0.712 - 2TET H36 86 4.202 3.567 -0.784 - 2TET H37 87 3.430 3.314 -0.521 - 2TET H38 88 3.415 3.171 -0.314 - 3TET C45 89 4.350 3.734 -0.421 - 3TET O5 90 4.453 3.725 -0.489 - 3TET C46 91 4.352 3.799 -0.282 - 3TET C47 92 4.464 3.870 -0.238 - 3TET C48 93 4.468 3.925 -0.107 - 3TET C49 94 4.358 3.922 -0.024 - 3TET C50 95 4.372 3.976 0.110 - 3TET C51 96 4.332 3.900 0.227 - 3TET C52 97 4.325 3.966 0.353 - 3TET C53 98 4.369 4.098 0.364 - 3TET O6 99 4.356 4.172 0.484 - 3TET C54 100 4.352 4.101 0.608 - 3TET C55 101 4.420 4.165 0.260 - 3TET C56 102 4.427 4.102 0.133 - 3TET C57 103 4.279 3.769 0.218 - 3TET C58 104 4.364 3.661 0.169 - 3TET C59 105 4.313 3.533 0.180 - 3TET C60 106 4.189 3.506 0.237 - 3TET C61 107 4.102 3.605 0.283 - 3TET C62 108 4.155 3.739 0.275 - 3TET C63 109 3.963 3.570 0.341 - 3TET N3 110 3.868 3.644 0.260 - 3TET C64 111 3.943 3.614 0.485 - 3TET C65 112 4.242 3.859 -0.069 - 3TET C66 113 4.242 3.799 -0.195 - 3TET H39 114 4.556 3.875 -0.294 - 3TET H40 115 4.564 3.971 -0.082 - 3TET H41 116 4.296 3.907 0.439 - 3TET H42 117 4.246 4.081 0.625 - 3TET H43 118 4.390 4.171 0.683 - 3TET H44 119 4.410 4.008 0.610 - 3TET H45 120 4.452 4.269 0.269 - 3TET H46 121 4.453 4.160 0.044 - 3TET H47 122 4.468 3.686 0.146 - 3TET H48 123 4.382 3.453 0.157 - 3TET H49 124 4.158 3.402 0.246 - 3TET H50 125 4.085 3.813 0.311 - 3TET H51 126 3.943 3.462 0.336 - 3TET H52 127 3.863 3.746 0.273 - 3TET H53 128 3.839 3.602 0.516 - 3TET H54 129 3.971 3.718 0.501 - 3TET H55 130 4.008 3.551 0.548 - 3TET H56 131 4.153 3.851 -0.006 - 3TET H57 132 4.153 3.757 -0.240 - 4TET C67 133 3.787 3.587 0.166 - 4TET O7 134 3.787 3.469 0.152 - 4TET C68 135 3.694 3.668 0.079 - 4TET C69 136 3.564 3.618 0.050 - 4TET C70 137 3.484 3.687 -0.041 - 4TET C71 138 3.533 3.802 -0.101 - 4TET C72 139 3.458 3.873 -0.207 - 4TET C73 140 3.429 4.013 -0.206 - 4TET C74 141 3.350 4.065 -0.310 - 4TET C75 142 3.293 3.984 -0.408 - 4TET O8 143 3.210 4.047 -0.494 - 4TET C76 144 3.196 4.005 -0.626 - 4TET C77 145 3.327 3.853 -0.410 - 4TET C78 146 3.395 3.795 -0.305 - 4TET C79 147 3.477 4.103 -0.097 - 4TET C80 148 3.541 4.223 -0.124 - 4TET C81 149 3.595 4.306 -0.027 - 4TET C82 150 3.581 4.267 0.105 - 4TET C83 151 3.513 4.147 0.144 - 4TET C84 152 3.461 4.071 0.042 - 4TET C85 153 3.503 4.109 0.293 - 4TET N4 154 3.601 4.006 0.310 - 4TET C86 155 3.372 4.051 0.335 - 4TET C87 156 3.660 3.853 -0.065 - 4TET C88 157 3.740 3.784 0.022 - 4TET H58 158 3.531 3.524 0.092 - 4TET H59 159 3.395 3.641 -0.082 - 4TET H60 160 3.325 4.170 -0.305 - 4TET H61 161 3.155 4.086 -0.687 - 4TET H62 162 3.125 3.923 -0.646 - 4TET H63 163 3.291 3.977 -0.674 - 4TET H64 164 3.289 3.799 -0.496 - 4TET H65 165 3.404 3.687 -0.306 - 4TET H66 166 3.559 4.245 -0.229 - 4TET H67 167 3.663 4.389 -0.043 - 4TET H68 168 3.636 4.326 0.177 - 4TET H69 169 3.407 3.982 0.073 - 4TET H70 170 3.521 4.195 0.357 - 4TET H71 171 3.582 3.908 0.286 - 4TET H72 172 3.286 4.118 0.325 - 4TET H73 173 3.380 4.024 0.441 - 4TET H74 174 3.343 3.958 0.284 - 4TET H75 175 3.690 3.948 -0.109 - 4TET H76 176 3.836 3.830 0.039 - 5CAP C89 177 4.460 2.596 -0.300 - 5CAP O9 178 4.412 2.653 -0.180 - 5CAP H77 179 4.526 2.512 -0.275 - 5CAP H78 180 4.524 2.673 -0.343 - 5CAP H79 181 4.383 2.565 -0.370 - 6CAP C90 182 3.937 4.342 0.358 - 6CAP C91 183 3.923 4.192 0.339 - 6CAP C92 184 3.998 4.129 0.455 - 6CAP C93 185 3.994 4.149 0.209 - 6CAP O10 186 3.779 4.165 0.339 - 6CAP C94 187 3.735 4.040 0.316 - 6CAP O11 188 3.807 3.938 0.298 - 6CAP H80 189 3.887 4.387 0.444 - 6CAP H81 190 3.891 4.389 0.272 - 6CAP H82 191 4.044 4.368 0.358 - 6CAP H83 192 3.940 4.136 0.548 - 6CAP H84 193 4.097 4.172 0.470 - 6CAP H85 194 4.015 4.023 0.436 - 6CAP H86 195 3.939 4.186 0.121 - 6CAP H87 196 4.093 4.195 0.209 - 6CAP H88 197 4.009 4.040 0.212 - 4.32561 4.32561 4.32561 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 227400.0 - 197 - 1TET C1 1 4.478 2.940 -0.157 - 1TET O1 2 4.435 2.983 -0.268 - 1TET C2 3 4.400 2.971 -0.035 - 1TET C3 4 4.438 2.921 0.092 - 1TET C4 5 4.367 2.959 0.208 - 1TET C5 6 4.258 3.045 0.200 - 1TET C6 7 4.185 3.086 0.322 - 1TET C7 8 4.044 3.071 0.340 - 1TET C8 9 3.991 3.112 0.466 - 1TET C9 10 4.074 3.149 0.575 - 1TET O2 11 4.008 3.195 0.689 - 1TET C10 12 4.089 3.227 0.800 - 1TET C11 13 4.214 3.157 0.552 - 1TET C12 14 4.266 3.128 0.427 - 1TET C13 15 3.948 3.025 0.235 - 1TET C14 16 3.973 2.900 0.174 - 1TET C15 17 3.888 2.849 0.073 - 1TET C16 18 3.763 2.911 0.055 - 1TET C17 19 3.738 3.035 0.116 - 1TET C18 20 3.831 3.095 0.200 - 1TET C19 21 3.597 3.098 0.099 - 1TET N1 22 3.594 3.193 -0.015 - 1TET C20 23 3.555 3.183 0.226 - 1TET C21 24 4.222 3.091 0.075 - 1TET C22 25 4.289 3.056 -0.046 - 1TET H1 26 4.521 2.850 0.096 - 1TET H2 27 4.391 2.922 0.307 - 1TET H3 28 3.883 3.104 0.479 - 1TET H4 29 4.158 3.311 0.790 - 1TET H5 30 4.139 3.138 0.841 - 1TET H6 31 4.019 3.251 0.880 - 1TET H7 32 4.284 3.193 0.627 - 1TET H8 33 4.373 3.140 0.407 - 1TET H9 34 4.067 2.851 0.201 - 1TET H10 35 3.915 2.760 0.018 - 1TET H11 36 3.691 2.861 -0.008 - 1TET H12 37 3.809 3.188 0.250 - 1TET H13 38 3.526 3.016 0.084 - 1TET H14 39 3.649 3.279 -0.010 - 1TET H15 40 3.562 3.118 0.315 - 1TET H16 41 3.452 3.218 0.218 - 1TET H17 42 3.617 3.271 0.240 - 1TET H18 43 4.132 3.152 0.068 - 1TET H19 44 4.252 3.089 -0.142 - 2TET C23 45 3.530 3.164 -0.134 - 2TET O3 46 3.467 3.060 -0.145 - 2TET C24 47 3.541 3.254 -0.249 - 2TET C25 48 3.615 3.376 -0.248 - 2TET C26 49 3.622 3.457 -0.367 - 2TET C27 50 3.550 3.419 -0.478 - 2TET C28 51 3.560 3.506 -0.599 - 2TET C29 52 3.681 3.549 -0.671 - 2TET C30 53 3.676 3.632 -0.785 - 2TET C31 54 3.550 3.676 -0.834 - 2TET O4 55 3.547 3.753 -0.946 - 2TET C32 56 3.507 3.887 -0.911 - 2TET C33 57 3.437 3.640 -0.772 - 2TET C34 58 3.439 3.552 -0.657 - 2TET C35 59 3.813 3.499 -0.626 - 2TET C36 60 3.839 3.367 -0.589 - 2TET C37 61 3.964 3.330 -0.535 - 2TET C38 62 4.056 3.426 -0.516 - 2TET C39 63 4.044 3.554 -0.556 - 2TET C40 64 3.917 3.591 -0.610 - 2TET C41 65 4.160 3.652 -0.550 - 2TET N2 66 4.189 3.686 -0.409 - 2TET C42 67 4.143 3.785 -0.628 - 2TET C43 68 3.463 3.309 -0.471 - 2TET C44 69 3.458 3.224 -0.360 - 2TET H20 70 3.668 3.412 -0.161 - 2TET H21 71 3.682 3.547 -0.364 - 2TET H22 72 3.765 3.668 -0.836 - 2TET H23 73 3.485 3.908 -0.806 - 2TET H24 74 3.423 3.908 -0.978 - 2TET H25 75 3.588 3.959 -0.932 - 2TET H26 76 3.340 3.670 -0.813 - 2TET H27 77 3.344 3.529 -0.610 - 2TET H28 78 3.762 3.293 -0.611 - 2TET H29 79 3.981 3.226 -0.506 - 2TET H30 80 4.150 3.389 -0.475 - 2TET H31 81 3.894 3.691 -0.647 - 2TET H32 82 4.247 3.605 -0.596 - 2TET H33 83 4.110 3.718 -0.352 - 2TET H34 84 4.214 3.860 -0.593 - 2TET H35 85 4.045 3.824 -0.602 - 2TET H36 86 4.148 3.766 -0.735 - 2TET H37 87 3.391 3.299 -0.552 - 2TET H38 88 3.400 3.134 -0.358 - 3TET C45 89 4.313 3.718 -0.354 - 3TET O5 90 4.414 3.706 -0.423 - 3TET C46 91 4.320 3.775 -0.219 - 3TET C47 92 4.441 3.839 -0.168 - 3TET C48 93 4.436 3.888 -0.037 - 3TET C49 94 4.321 3.874 0.046 - 3TET C50 95 4.322 3.922 0.185 - 3TET C51 96 4.282 3.841 0.296 - 3TET C52 97 4.289 3.893 0.426 - 3TET C53 98 4.330 4.022 0.453 - 3TET O6 99 4.327 4.064 0.584 - 3TET C54 100 4.348 4.208 0.608 - 3TET C55 101 4.366 4.106 0.344 - 3TET C56 102 4.365 4.055 0.214 - 3TET C57 103 4.236 3.700 0.279 - 3TET C58 104 4.315 3.603 0.227 - 3TET C59 105 4.269 3.473 0.215 - 3TET C60 106 4.138 3.441 0.252 - 3TET C61 107 4.053 3.539 0.303 - 3TET C62 108 4.106 3.671 0.319 - 3TET C63 109 3.908 3.499 0.343 - 3TET N3 110 3.825 3.582 0.259 - 3TET C64 111 3.884 3.517 0.490 - 3TET C65 112 4.211 3.808 -0.005 - 3TET C66 113 4.207 3.765 -0.136 - 3TET H39 114 4.530 3.839 -0.230 - 3TET H40 115 4.527 3.921 0.011 - 3TET H41 116 4.262 3.827 0.509 - 3TET H42 117 4.331 4.221 0.715 - 3TET H43 118 4.283 4.263 0.540 - 3TET H44 119 4.447 4.238 0.574 - 3TET H45 120 4.397 4.209 0.352 - 3TET H46 121 4.401 4.115 0.132 - 3TET H47 122 4.415 3.634 0.197 - 3TET H48 123 4.330 3.394 0.173 - 3TET H49 124 4.096 3.342 0.238 - 3TET H50 125 4.040 3.748 0.361 - 3TET H51 126 3.886 3.396 0.315 - 3TET H52 127 3.805 3.679 0.281 - 3TET H53 128 3.780 3.494 0.514 - 3TET H54 129 3.911 3.618 0.521 - 3TET H55 130 3.946 3.446 0.545 - 3TET H56 131 4.124 3.783 0.056 - 3TET H57 132 4.118 3.715 -0.174 - 4TET C67 133 3.767 3.537 0.138 - 4TET O7 134 3.768 3.422 0.105 - 4TET C68 135 3.702 3.633 0.049 - 4TET C69 136 3.575 3.606 -0.001 - 4TET C70 137 3.524 3.686 -0.104 - 4TET C71 138 3.583 3.806 -0.151 - 4TET C72 139 3.524 3.883 -0.266 - 4TET C73 140 3.510 4.022 -0.255 - 4TET C74 141 3.433 4.082 -0.359 - 4TET C75 142 3.388 4.017 -0.477 - 4TET O8 143 3.315 4.078 -0.578 - 4TET C76 144 3.252 4.201 -0.554 - 4TET C77 145 3.421 3.884 -0.487 - 4TET C78 146 3.481 3.817 -0.380 - 4TET C79 147 3.551 4.107 -0.150 - 4TET C80 148 3.626 4.222 -0.176 - 4TET C81 149 3.663 4.307 -0.072 - 4TET C82 150 3.625 4.275 0.063 - 4TET C83 151 3.543 4.164 0.090 - 4TET C84 152 3.504 4.089 -0.019 - 4TET C85 153 3.508 4.129 0.238 - 4TET N4 154 3.556 3.997 0.267 - 4TET C86 155 3.361 4.138 0.268 - 4TET C87 156 3.715 3.834 -0.095 - 4TET C88 157 3.771 3.754 0.005 - 4TET H58 158 3.522 3.516 0.032 - 4TET H59 159 3.429 3.658 -0.148 - 4TET H60 160 3.404 4.185 -0.340 - 4TET H61 161 3.329 4.279 -0.554 - 4TET H62 162 3.202 4.187 -0.457 - 4TET H63 163 3.179 4.218 -0.633 - 4TET H64 164 3.382 3.832 -0.575 - 4TET H65 165 3.501 3.710 -0.390 - 4TET H66 166 3.660 4.240 -0.277 - 4TET H67 167 3.736 4.384 -0.096 - 4TET H68 168 3.663 4.333 0.147 - 4TET H69 169 3.446 3.999 -0.000 - 4TET H70 170 3.557 4.200 0.303 - 4TET H71 171 3.516 3.914 0.222 - 4TET H72 172 3.348 4.110 0.373 - 4TET H73 173 3.302 4.074 0.203 - 4TET H74 174 3.324 4.240 0.255 - 4TET H75 175 3.765 3.923 -0.133 - 4TET H76 176 3.866 3.785 0.046 - 5CAP C89 177 4.685 2.887 -0.244 - 5CAP O9 178 4.590 2.867 -0.136 - 5CAP H77 179 4.780 2.863 -0.195 - 5CAP H78 180 4.685 2.985 -0.291 - 5CAP H79 181 4.665 2.816 -0.326 - 6CAP C90 182 3.951 4.226 0.366 - 6CAP C91 183 3.902 4.085 0.337 - 6CAP C92 184 3.944 4.005 0.464 - 6CAP C93 185 3.972 4.039 0.210 - 6CAP O10 186 3.759 4.090 0.327 - 6CAP C94 187 3.688 3.980 0.289 - 6CAP O11 188 3.722 3.864 0.284 - 6CAP H80 189 3.927 4.271 0.462 - 6CAP H81 190 3.912 4.291 0.286 - 6CAP H82 191 4.061 4.231 0.358 - 6CAP H83 192 3.882 4.019 0.554 - 6CAP H84 193 4.050 4.020 0.488 - 6CAP H85 194 3.933 3.898 0.448 - 6CAP H86 195 3.986 3.931 0.207 - 6CAP H87 196 3.908 4.059 0.123 - 6CAP H88 197 4.069 4.081 0.181 - 4.33112 4.33112 4.33112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 227600.0 - 197 - 1TET C1 1 4.159 2.561 -0.139 - 1TET O1 2 4.055 2.557 -0.201 - 1TET C2 3 4.177 2.678 -0.050 - 1TET C3 4 4.267 2.683 0.059 - 1TET C4 5 4.271 2.787 0.147 - 1TET C5 6 4.193 2.897 0.132 - 1TET C6 7 4.206 3.009 0.229 - 1TET C7 8 4.093 3.068 0.297 - 1TET C8 9 4.121 3.170 0.396 - 1TET C9 10 4.254 3.203 0.427 - 1TET O2 11 4.275 3.293 0.534 - 1TET C10 12 4.353 3.254 0.644 - 1TET C11 13 4.363 3.141 0.363 - 1TET C12 14 4.335 3.052 0.260 - 1TET C13 15 3.956 3.026 0.273 - 1TET C14 16 3.914 2.891 0.271 - 1TET C15 17 3.782 2.857 0.225 - 1TET C16 18 3.691 2.964 0.210 - 1TET C17 19 3.724 3.099 0.228 - 1TET C18 20 3.862 3.123 0.248 - 1TET C19 21 3.625 3.207 0.213 - 1TET N1 22 3.632 3.270 0.085 - 1TET C20 23 3.635 3.314 0.319 - 1TET C21 24 4.105 2.899 0.021 - 1TET C22 25 4.097 2.793 -0.068 - 1TET H1 26 4.332 2.601 0.087 - 1TET H2 27 4.337 2.774 0.232 - 1TET H3 28 4.038 3.215 0.449 - 1TET H4 29 4.289 3.203 0.717 - 1TET H5 30 4.403 3.341 0.687 - 1TET H6 31 4.428 3.183 0.609 - 1TET H7 32 4.465 3.165 0.392 - 1TET H8 33 4.418 3.007 0.209 - 1TET H9 34 3.981 2.808 0.294 - 1TET H10 35 3.751 2.756 0.205 - 1TET H11 36 3.588 2.946 0.176 - 1TET H12 37 3.896 3.226 0.234 - 1TET H13 38 3.526 3.163 0.226 - 1TET H14 39 3.689 3.354 0.072 - 1TET H15 40 3.603 3.268 0.414 - 1TET H16 41 3.571 3.401 0.301 - 1TET H17 42 3.738 3.348 0.325 - 1TET H18 43 4.048 2.991 0.009 - 1TET H19 44 4.018 2.798 -0.142 - 2TET C23 45 3.573 3.217 -0.028 - 2TET O3 46 3.508 3.116 -0.013 - 2TET C24 47 3.586 3.289 -0.152 - 2TET C25 48 3.702 3.368 -0.182 - 2TET C26 49 3.706 3.441 -0.298 - 2TET C27 50 3.604 3.441 -0.392 - 2TET C28 51 3.609 3.523 -0.517 - 2TET C29 52 3.719 3.514 -0.601 - 2TET C30 53 3.719 3.586 -0.723 - 2TET C31 54 3.610 3.666 -0.757 - 2TET O4 55 3.616 3.723 -0.880 - 2TET C32 56 3.613 3.868 -0.876 - 2TET C33 57 3.499 3.675 -0.671 - 2TET C34 58 3.504 3.604 -0.550 - 2TET C35 59 3.835 3.426 -0.579 - 2TET C36 60 3.827 3.289 -0.544 - 2TET C37 61 3.935 3.217 -0.517 - 2TET C38 62 4.067 3.273 -0.517 - 2TET C39 63 4.078 3.403 -0.560 - 2TET C40 64 3.963 3.478 -0.584 - 2TET C41 65 4.222 3.463 -0.554 - 2TET N2 66 4.232 3.563 -0.455 - 2TET C42 67 4.262 3.522 -0.690 - 2TET C43 68 3.489 3.375 -0.359 - 2TET C44 69 3.478 3.295 -0.249 - 2TET H20 70 3.783 3.370 -0.110 - 2TET H21 71 3.800 3.491 -0.323 - 2TET H22 72 3.802 3.567 -0.790 - 2TET H23 73 3.716 3.900 -0.863 - 2TET H24 74 3.557 3.904 -0.789 - 2TET H25 75 3.568 3.911 -0.966 - 2TET H26 76 3.420 3.742 -0.703 - 2TET H27 77 3.425 3.614 -0.477 - 2TET H28 78 3.728 3.244 -0.539 - 2TET H29 79 3.924 3.116 -0.475 - 2TET H30 80 4.157 3.221 -0.485 - 2TET H31 81 3.972 3.583 -0.611 - 2TET H32 82 4.293 3.385 -0.524 - 2TET H33 83 4.142 3.603 -0.427 - 2TET H34 84 4.351 3.584 -0.681 - 2TET H35 85 4.178 3.573 -0.738 - 2TET H36 86 4.294 3.442 -0.759 - 2TET H37 87 3.404 3.382 -0.427 - 2TET H38 88 3.387 3.244 -0.224 - 3TET C45 89 4.348 3.618 -0.406 - 3TET O5 90 4.455 3.579 -0.453 - 3TET C46 91 4.349 3.707 -0.288 - 3TET C47 92 4.469 3.762 -0.234 - 3TET C48 93 4.474 3.843 -0.125 - 3TET C49 94 4.354 3.864 -0.055 - 3TET C50 95 4.358 3.958 0.059 - 3TET C51 96 4.301 3.927 0.192 - 3TET C52 97 4.297 4.025 0.288 - 3TET C53 98 4.355 4.146 0.268 - 3TET O6 99 4.348 4.226 0.380 - 3TET C54 100 4.451 4.330 0.390 - 3TET C55 101 4.419 4.173 0.151 - 3TET C56 102 4.419 4.081 0.047 - 3TET C57 103 4.252 3.789 0.212 - 3TET C58 104 4.336 3.680 0.188 - 3TET C59 105 4.300 3.548 0.213 - 3TET C60 106 4.176 3.520 0.268 - 3TET C61 107 4.088 3.629 0.294 - 3TET C62 108 4.122 3.761 0.263 - 3TET C63 109 3.948 3.596 0.332 - 3TET N3 110 3.857 3.679 0.246 - 3TET C64 111 3.926 3.636 0.479 - 3TET C65 112 4.232 3.814 -0.108 - 3TET C66 113 4.229 3.740 -0.223 - 3TET H39 114 4.557 3.748 -0.296 - 3TET H40 115 4.571 3.880 -0.091 - 3TET H41 116 4.246 4.001 0.381 - 3TET H42 117 4.448 4.372 0.491 - 3TET H43 118 4.436 4.404 0.311 - 3TET H44 119 4.546 4.278 0.375 - 3TET H45 120 4.482 4.259 0.132 - 3TET H46 121 4.469 4.113 -0.043 - 3TET H47 122 4.434 3.698 0.148 - 3TET H48 123 4.368 3.472 0.175 - 3TET H49 124 4.138 3.418 0.271 - 3TET H50 125 4.054 3.842 0.287 - 3TET H51 126 3.926 3.489 0.326 - 3TET H52 127 3.853 3.778 0.264 - 3TET H53 128 3.825 3.608 0.509 - 3TET H54 129 3.934 3.745 0.485 - 3TET H55 130 3.992 3.581 0.546 - 3TET H56 131 4.135 3.830 -0.064 - 3TET H57 132 4.135 3.707 -0.267 - 4TET C67 133 3.782 3.630 0.137 - 4TET O7 134 3.785 3.511 0.115 - 4TET C68 135 3.705 3.718 0.051 - 4TET C69 136 3.603 3.662 -0.024 - 4TET C70 137 3.533 3.752 -0.107 - 4TET C71 138 3.559 3.890 -0.118 - 4TET C72 139 3.476 3.975 -0.213 - 4TET C73 140 3.430 4.110 -0.182 - 4TET C74 141 3.352 4.177 -0.278 - 4TET C75 142 3.311 4.115 -0.395 - 4TET O8 143 3.251 4.196 -0.488 - 4TET C76 144 3.194 4.137 -0.609 - 4TET C77 145 3.353 3.987 -0.426 - 4TET C78 146 3.436 3.917 -0.336 - 4TET C79 147 3.469 4.188 -0.060 - 4TET C80 148 3.519 4.320 -0.073 - 4TET C81 149 3.550 4.391 0.046 - 4TET C82 150 3.532 4.339 0.169 - 4TET C83 151 3.475 4.210 0.182 - 4TET C84 152 3.443 4.136 0.066 - 4TET C85 153 3.467 4.143 0.321 - 4TET N4 154 3.568 4.031 0.326 - 4TET C86 155 3.332 4.073 0.356 - 4TET C87 156 3.659 3.941 -0.035 - 4TET C88 157 3.733 3.856 0.048 - 4TET H58 158 3.583 3.555 -0.025 - 4TET H59 159 3.453 3.710 -0.168 - 4TET H60 160 3.317 4.279 -0.263 - 4TET H61 161 3.277 4.120 -0.678 - 4TET H62 162 3.114 4.202 -0.644 - 4TET H63 163 3.147 4.040 -0.584 - 4TET H64 164 3.329 3.938 -0.519 - 4TET H65 165 3.472 3.818 -0.360 - 4TET H66 166 3.519 4.368 -0.171 - 4TET H67 167 3.590 4.493 0.046 - 4TET H68 168 3.563 4.396 0.256 - 4TET H69 169 3.394 4.040 0.076 - 4TET H70 170 3.484 4.220 0.396 - 4TET H71 171 3.540 3.946 0.276 - 4TET H72 172 3.319 3.978 0.303 - 4TET H73 173 3.244 4.133 0.328 - 4TET H74 174 3.328 4.055 0.464 - 4TET H75 175 3.688 4.045 -0.029 - 4TET H76 176 3.820 3.894 0.101 - 5CAP C89 177 4.257 2.387 -0.261 - 5CAP O9 178 4.268 2.474 -0.146 - 5CAP H77 179 4.338 2.313 -0.265 - 5CAP H78 180 4.271 2.448 -0.350 - 5CAP H79 181 4.167 2.326 -0.267 - 6CAP C90 182 3.895 4.368 0.385 - 6CAP C91 183 3.885 4.214 0.351 - 6CAP C92 184 3.990 4.140 0.443 - 6CAP C93 185 3.921 4.194 0.205 - 6CAP O10 186 3.750 4.176 0.388 - 6CAP C94 187 3.699 4.054 0.348 - 6CAP O11 188 3.766 3.952 0.335 - 6CAP H80 189 3.899 4.373 0.495 - 6CAP H81 190 3.814 4.424 0.339 - 6CAP H82 191 3.990 4.408 0.346 - 6CAP H83 192 4.007 4.037 0.409 - 6CAP H84 193 3.966 4.139 0.549 - 6CAP H85 194 4.084 4.194 0.427 - 6CAP H86 195 4.027 4.222 0.191 - 6CAP H87 196 3.916 4.090 0.176 - 6CAP H88 197 3.858 4.250 0.136 - 4.32537 4.32537 4.32537 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228000.0 - 197 - 1TET C1 1 3.816 2.473 0.055 - 1TET O1 2 3.696 2.481 0.017 - 1TET C2 3 3.898 2.597 0.068 - 1TET C3 4 4.035 2.590 0.108 - 1TET C4 5 4.115 2.705 0.134 - 1TET C5 6 4.060 2.835 0.113 - 1TET C6 7 4.142 2.956 0.140 - 1TET C7 8 4.105 3.064 0.221 - 1TET C8 9 4.193 3.175 0.225 - 1TET C9 10 4.315 3.180 0.161 - 1TET O2 11 4.396 3.290 0.176 - 1TET C10 12 4.539 3.267 0.183 - 1TET C11 13 4.353 3.069 0.078 - 1TET C12 14 4.268 2.955 0.075 - 1TET C13 15 3.972 3.073 0.283 - 1TET C14 16 3.939 2.985 0.385 - 1TET C15 17 3.818 2.988 0.453 - 1TET C16 18 3.721 3.079 0.416 - 1TET C17 19 3.745 3.166 0.307 - 1TET C18 20 3.872 3.163 0.239 - 1TET C19 21 3.620 3.255 0.270 - 1TET N1 22 3.639 3.315 0.139 - 1TET C20 23 3.593 3.364 0.368 - 1TET C21 24 3.928 2.846 0.062 - 1TET C22 25 3.850 2.726 0.042 - 1TET H1 26 4.079 2.493 0.126 - 1TET H2 27 4.213 2.693 0.179 - 1TET H3 28 4.170 3.263 0.283 - 1TET H4 29 4.591 3.347 0.235 - 1TET H5 30 4.586 3.258 0.084 - 1TET H6 31 4.562 3.173 0.233 - 1TET H7 32 4.447 3.079 0.026 - 1TET H8 33 4.304 2.873 0.014 - 1TET H9 34 4.015 2.916 0.422 - 1TET H10 35 3.807 2.917 0.534 - 1TET H11 36 3.621 3.074 0.459 - 1TET H12 37 3.888 3.230 0.155 - 1TET H13 38 3.533 3.189 0.273 - 1TET H14 39 3.718 3.379 0.132 - 1TET H15 40 3.571 3.320 0.466 - 1TET H16 41 3.500 3.413 0.337 - 1TET H17 42 3.678 3.433 0.364 - 1TET H18 43 3.887 2.947 0.056 - 1TET H19 44 3.753 2.749 -0.000 - 2TET C23 45 3.548 3.309 0.033 - 2TET O3 46 3.441 3.253 0.058 - 2TET C24 47 3.571 3.363 -0.106 - 2TET C25 48 3.680 3.448 -0.130 - 2TET C26 49 3.703 3.499 -0.260 - 2TET C27 50 3.613 3.464 -0.367 - 2TET C28 51 3.631 3.520 -0.500 - 2TET C29 52 3.753 3.504 -0.578 - 2TET C30 53 3.755 3.552 -0.715 - 2TET C31 54 3.649 3.629 -0.763 - 2TET O4 55 3.670 3.686 -0.890 - 2TET C32 56 3.568 3.775 -0.932 - 2TET C33 57 3.532 3.652 -0.684 - 2TET C34 58 3.526 3.596 -0.557 - 2TET C35 59 3.872 3.424 -0.528 - 2TET C36 60 3.864 3.302 -0.459 - 2TET C37 61 3.979 3.233 -0.421 - 2TET C38 62 4.101 3.298 -0.447 - 2TET C39 63 4.113 3.413 -0.521 - 2TET C40 64 4.000 3.479 -0.557 - 2TET C41 65 4.254 3.469 -0.557 - 2TET N2 66 4.267 3.582 -0.474 - 2TET C42 67 4.268 3.512 -0.705 - 2TET C43 68 3.503 3.380 -0.336 - 2TET C44 69 3.480 3.333 -0.210 - 2TET H20 70 3.757 3.463 -0.054 - 2TET H21 71 3.788 3.566 -0.270 - 2TET H22 72 3.835 3.529 -0.783 - 2TET H23 73 3.599 3.836 -1.018 - 2TET H24 74 3.546 3.849 -0.856 - 2TET H25 75 3.477 3.719 -0.960 - 2TET H26 76 3.447 3.704 -0.724 - 2TET H27 77 3.436 3.607 -0.495 - 2TET H28 78 3.767 3.258 -0.440 - 2TET H29 79 3.981 3.141 -0.365 - 2TET H30 80 4.189 3.251 -0.404 - 2TET H31 81 4.011 3.575 -0.608 - 2TET H32 82 4.338 3.404 -0.536 - 2TET H33 83 4.189 3.607 -0.413 - 2TET H34 84 4.374 3.533 -0.723 - 2TET H35 85 4.214 3.605 -0.724 - 2TET H36 86 4.232 3.434 -0.774 - 2TET H37 87 3.432 3.364 -0.417 - 2TET H38 88 3.390 3.274 -0.195 - 3TET C45 89 4.383 3.643 -0.436 - 3TET O5 90 4.486 3.609 -0.485 - 3TET C46 91 4.383 3.748 -0.337 - 3TET C47 92 4.503 3.818 -0.302 - 3TET C48 93 4.501 3.916 -0.202 - 3TET C49 94 4.379 3.947 -0.143 - 3TET C50 95 4.382 4.041 -0.026 - 3TET C51 96 4.344 4.010 0.107 - 3TET C52 97 4.343 4.112 0.203 - 3TET C53 98 4.367 4.244 0.173 - 3TET O6 99 4.356 4.327 0.277 - 3TET C54 100 4.407 4.460 0.258 - 3TET C55 101 4.404 4.274 0.039 - 3TET C56 102 4.406 4.172 -0.061 - 3TET C57 103 4.315 3.864 0.146 - 3TET C58 104 4.396 3.760 0.105 - 3TET C59 105 4.364 3.629 0.134 - 3TET C60 106 4.251 3.596 0.212 - 3TET C61 107 4.168 3.707 0.251 - 3TET C62 108 4.196 3.839 0.211 - 3TET C63 109 4.041 3.667 0.324 - 3TET N3 110 3.923 3.717 0.249 - 3TET C64 111 4.038 3.730 0.466 - 3TET C65 112 4.263 3.886 -0.187 - 3TET C66 113 4.261 3.784 -0.278 - 3TET H39 114 4.601 3.799 -0.344 - 3TET H40 115 4.595 3.960 -0.174 - 3TET H41 116 4.328 4.081 0.307 - 3TET H42 117 4.509 4.442 0.225 - 3TET H43 118 4.408 4.517 0.351 - 3TET H44 119 4.350 4.520 0.185 - 3TET H45 120 4.432 4.371 -0.001 - 3TET H46 121 4.439 4.193 -0.162 - 3TET H47 122 4.484 3.785 0.047 - 3TET H48 123 4.429 3.550 0.097 - 3TET H49 124 4.230 3.492 0.237 - 3TET H50 125 4.129 3.919 0.240 - 3TET H51 126 4.036 3.560 0.342 - 3TET H52 127 3.914 3.819 0.246 - 3TET H53 128 3.937 3.739 0.507 - 3TET H54 129 4.071 3.835 0.462 - 3TET H55 130 4.103 3.672 0.532 - 3TET H56 131 4.173 3.927 -0.141 - 3TET H57 132 4.168 3.735 -0.306 - 4TET C67 133 3.833 3.644 0.179 - 4TET O7 134 3.840 3.518 0.185 - 4TET C68 135 3.742 3.708 0.087 - 4TET C69 136 3.612 3.661 0.085 - 4TET C70 137 3.514 3.718 0.001 - 4TET C71 138 3.556 3.820 -0.087 - 4TET C72 139 3.453 3.871 -0.185 - 4TET C73 140 3.429 4.005 -0.208 - 4TET C74 141 3.321 4.040 -0.297 - 4TET C75 142 3.242 3.946 -0.359 - 4TET O8 143 3.138 3.996 -0.438 - 4TET C76 144 3.065 3.894 -0.516 - 4TET C77 145 3.274 3.811 -0.338 - 4TET C78 146 3.377 3.778 -0.252 - 4TET C79 147 3.502 4.120 -0.144 - 4TET C80 148 3.544 4.234 -0.215 - 4TET C81 149 3.611 4.337 -0.145 - 4TET C82 150 3.642 4.329 -0.009 - 4TET C83 151 3.598 4.220 0.065 - 4TET C84 152 3.521 4.118 -0.007 - 4TET C85 153 3.625 4.201 0.213 - 4TET N4 154 3.715 4.089 0.227 - 4TET C86 155 3.503 4.178 0.307 - 4TET C87 156 3.683 3.869 -0.087 - 4TET C88 157 3.778 3.810 -0.001 - 4TET H58 158 3.589 3.578 0.152 - 4TET H59 159 3.410 3.689 -0.004 - 4TET H60 160 3.301 4.146 -0.304 - 4TET H61 161 3.127 3.817 -0.563 - 4TET H62 162 3.001 3.945 -0.589 - 4TET H63 163 2.993 3.845 -0.449 - 4TET H64 164 3.216 3.739 -0.395 - 4TET H65 165 3.406 3.673 -0.242 - 4TET H66 166 3.524 4.238 -0.321 - 4TET H67 167 3.640 4.429 -0.194 - 4TET H68 168 3.700 4.405 0.044 - 4TET H69 169 3.490 4.033 0.051 - 4TET H70 170 3.675 4.290 0.248 - 4TET H71 171 3.697 4.001 0.178 - 4TET H72 172 3.533 4.141 0.406 - 4TET H73 173 3.442 4.097 0.267 - 4TET H74 174 3.440 4.266 0.312 - 4TET H75 175 3.716 3.949 -0.152 - 4TET H76 176 3.880 3.848 -0.003 - 5CAP C89 177 3.803 2.245 0.095 - 5CAP O9 178 3.882 2.359 0.082 - 5CAP H77 179 3.750 2.213 0.005 - 5CAP H78 180 3.724 2.253 0.170 - 5CAP H79 181 3.863 2.160 0.128 - 6CAP C90 182 3.918 4.333 0.560 - 6CAP C91 183 3.926 4.185 0.508 - 6CAP C92 184 3.885 4.093 0.620 - 6CAP C93 185 4.072 4.162 0.464 - 6CAP O10 186 3.831 4.193 0.398 - 6CAP C94 187 3.811 4.084 0.322 - 6CAP O11 188 3.865 3.973 0.339 - 6CAP H80 189 3.822 4.338 0.612 - 6CAP H81 190 3.912 4.405 0.478 - 6CAP H82 191 3.993 4.366 0.632 - 6CAP H83 192 3.778 4.089 0.642 - 6CAP H84 193 3.947 4.123 0.705 - 6CAP H85 194 3.918 3.991 0.597 - 6CAP H86 195 4.143 4.179 0.546 - 6CAP H87 196 4.081 4.061 0.424 - 6CAP H88 197 4.090 4.226 0.377 - 4.31964 4.31964 4.31964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228200.0 - 197 - 1TET C1 1 4.216 2.576 -0.121 - 1TET O1 2 4.125 2.576 -0.202 - 1TET C2 3 4.221 2.697 -0.030 - 1TET C3 4 4.303 2.701 0.081 - 1TET C4 5 4.305 2.808 0.170 - 1TET C5 6 4.210 2.913 0.151 - 1TET C6 7 4.220 3.033 0.237 - 1TET C7 8 4.106 3.082 0.301 - 1TET C8 9 4.113 3.201 0.378 - 1TET C9 10 4.240 3.262 0.401 - 1TET O2 11 4.256 3.378 0.470 - 1TET C10 12 4.217 3.367 0.605 - 1TET C11 13 4.361 3.207 0.341 - 1TET C12 14 4.346 3.093 0.257 - 1TET C13 15 3.971 3.016 0.292 - 1TET C14 16 3.948 2.881 0.323 - 1TET C15 17 3.823 2.826 0.301 - 1TET C16 18 3.722 2.908 0.256 - 1TET C17 19 3.737 3.040 0.225 - 1TET C18 20 3.864 3.096 0.246 - 1TET C19 21 3.614 3.122 0.202 - 1TET N1 22 3.620 3.207 0.081 - 1TET C20 23 3.577 3.201 0.326 - 1TET C21 24 4.117 2.905 0.044 - 1TET C22 25 4.123 2.801 -0.041 - 1TET H1 26 4.379 2.624 0.098 - 1TET H2 27 4.371 2.813 0.257 - 1TET H3 28 4.027 3.240 0.432 - 1TET H4 29 4.245 3.275 0.657 - 1TET H5 30 4.109 3.387 0.608 - 1TET H6 31 4.270 3.449 0.656 - 1TET H7 32 4.455 3.260 0.348 - 1TET H8 33 4.430 3.060 0.195 - 1TET H9 34 4.025 2.818 0.367 - 1TET H10 35 3.812 2.721 0.333 - 1TET H11 36 3.625 2.860 0.261 - 1TET H12 37 3.880 3.201 0.223 - 1TET H13 38 3.530 3.054 0.187 - 1TET H14 39 3.685 3.285 0.091 - 1TET H15 40 3.664 3.237 0.383 - 1TET H16 41 3.521 3.138 0.395 - 1TET H17 42 3.517 3.290 0.304 - 1TET H18 43 4.052 2.991 0.032 - 1TET H19 44 4.056 2.805 -0.128 - 2TET C23 45 3.537 3.198 -0.027 - 2TET O3 46 3.456 3.107 -0.020 - 2TET C24 47 3.547 3.271 -0.150 - 2TET C25 48 3.649 3.370 -0.163 - 2TET C26 49 3.657 3.441 -0.280 - 2TET C27 50 3.556 3.427 -0.384 - 2TET C28 51 3.562 3.507 -0.501 - 2TET C29 52 3.677 3.520 -0.578 - 2TET C30 53 3.688 3.619 -0.674 - 2TET C31 54 3.586 3.696 -0.714 - 2TET O4 55 3.580 3.796 -0.806 - 2TET C32 56 3.694 3.809 -0.895 - 2TET C33 57 3.465 3.678 -0.644 - 2TET C34 58 3.451 3.590 -0.536 - 2TET C35 59 3.800 3.443 -0.555 - 2TET C36 60 3.791 3.306 -0.526 - 2TET C37 61 3.901 3.228 -0.514 - 2TET C38 62 4.031 3.279 -0.524 - 2TET C39 63 4.045 3.417 -0.547 - 2TET C40 64 3.931 3.498 -0.565 - 2TET C41 65 4.181 3.480 -0.560 - 2TET N2 66 4.192 3.565 -0.444 - 2TET C42 67 4.199 3.558 -0.694 - 2TET C43 68 3.455 3.330 -0.370 - 2TET C44 69 3.449 3.260 -0.251 - 2TET H20 70 3.721 3.390 -0.083 - 2TET H21 71 3.736 3.514 -0.294 - 2TET H22 72 3.785 3.625 -0.722 - 2TET H23 73 3.792 3.811 -0.848 - 2TET H24 74 3.671 3.901 -0.949 - 2TET H25 75 3.706 3.723 -0.963 - 2TET H26 76 3.380 3.742 -0.667 - 2TET H27 77 3.363 3.591 -0.472 - 2TET H28 78 3.692 3.264 -0.511 - 2TET H29 79 3.886 3.125 -0.485 - 2TET H30 80 4.115 3.211 -0.514 - 2TET H31 81 3.944 3.604 -0.583 - 2TET H32 82 4.260 3.405 -0.562 - 2TET H33 83 4.110 3.619 -0.417 - 2TET H34 84 4.165 3.493 -0.774 - 2TET H35 85 4.301 3.594 -0.707 - 2TET H36 86 4.139 3.649 -0.701 - 2TET H37 87 3.383 3.315 -0.450 - 2TET H38 88 3.369 3.188 -0.244 - 3TET C45 89 4.317 3.625 -0.417 - 3TET O5 90 4.414 3.585 -0.478 - 3TET C46 91 4.317 3.736 -0.326 - 3TET C47 92 4.441 3.789 -0.284 - 3TET C48 93 4.450 3.880 -0.173 - 3TET C49 94 4.335 3.919 -0.102 - 3TET C50 95 4.342 3.990 0.034 - 3TET C51 96 4.290 3.930 0.151 - 3TET C52 97 4.296 4.011 0.271 - 3TET C53 98 4.342 4.140 0.266 - 3TET O6 99 4.338 4.209 0.388 - 3TET C54 100 4.318 4.348 0.388 - 3TET C55 101 4.379 4.197 0.146 - 3TET C56 102 4.373 4.121 0.032 - 3TET C57 103 4.252 3.791 0.171 - 3TET C58 104 4.329 3.682 0.121 - 3TET C59 105 4.284 3.546 0.140 - 3TET C60 106 4.166 3.527 0.204 - 3TET C61 107 4.083 3.635 0.241 - 3TET C62 108 4.129 3.767 0.228 - 3TET C63 109 3.957 3.596 0.312 - 3TET N3 110 3.844 3.672 0.246 - 3TET C64 111 3.981 3.640 0.453 - 3TET C65 112 4.211 3.869 -0.153 - 3TET C66 113 4.202 3.778 -0.263 - 3TET H39 114 4.534 3.764 -0.333 - 3TET H40 115 4.543 3.931 -0.154 - 3TET H41 116 4.265 3.966 0.364 - 3TET H42 117 4.254 4.371 0.302 - 3TET H43 118 4.415 4.398 0.377 - 3TET H44 119 4.264 4.390 0.473 - 3TET H45 120 4.408 4.301 0.142 - 3TET H46 121 4.392 4.171 -0.063 - 3TET H47 122 4.424 3.704 0.075 - 3TET H48 123 4.351 3.464 0.113 - 3TET H49 124 4.136 3.424 0.216 - 3TET H50 125 4.078 3.857 0.260 - 3TET H51 126 3.940 3.489 0.300 - 3TET H52 127 3.843 3.774 0.256 - 3TET H53 128 4.057 3.580 0.503 - 3TET H54 129 3.884 3.624 0.501 - 3TET H55 130 4.003 3.747 0.463 - 3TET H56 131 4.120 3.899 -0.101 - 3TET H57 132 4.102 3.741 -0.287 - 4TET C67 133 3.766 3.613 0.146 - 4TET O7 134 3.735 3.492 0.146 - 4TET C68 135 3.708 3.703 0.039 - 4TET C69 136 3.590 3.668 -0.021 - 4TET C70 137 3.526 3.758 -0.113 - 4TET C71 138 3.582 3.880 -0.146 - 4TET C72 139 3.518 3.962 -0.246 - 4TET C73 140 3.512 4.109 -0.249 - 4TET C74 141 3.449 4.175 -0.362 - 4TET C75 142 3.396 4.106 -0.469 - 4TET O8 143 3.327 4.175 -0.567 - 4TET C76 144 3.259 4.107 -0.673 - 4TET C77 145 3.415 3.966 -0.468 - 4TET C78 146 3.474 3.900 -0.361 - 4TET C79 147 3.558 4.195 -0.139 - 4TET C80 148 3.612 4.319 -0.171 - 4TET C81 149 3.645 4.401 -0.059 - 4TET C82 150 3.625 4.364 0.072 - 4TET C83 151 3.572 4.237 0.101 - 4TET C84 152 3.543 4.156 -0.005 - 4TET C85 153 3.546 4.184 0.243 - 4TET N4 154 3.623 4.064 0.266 - 4TET C86 155 3.403 4.143 0.265 - 4TET C87 156 3.706 3.914 -0.085 - 4TET C88 157 3.759 3.830 0.008 - 4TET H58 158 3.541 3.576 0.006 - 4TET H59 159 3.427 3.729 -0.146 - 4TET H60 160 3.438 4.283 -0.361 - 4TET H61 161 3.208 4.177 -0.740 - 4TET H62 162 3.180 4.046 -0.628 - 4TET H63 163 3.330 4.045 -0.730 - 4TET H64 164 3.371 3.902 -0.544 - 4TET H65 165 3.488 3.792 -0.372 - 4TET H66 166 3.635 4.351 -0.273 - 4TET H67 167 3.691 4.498 -0.080 - 4TET H68 168 3.656 4.438 0.146 - 4TET H69 169 3.492 4.061 0.011 - 4TET H70 170 3.569 4.262 0.316 - 4TET H71 171 3.637 4.009 0.182 - 4TET H72 172 3.388 4.127 0.372 - 4TET H73 173 3.375 4.056 0.206 - 4TET H74 174 3.338 4.225 0.235 - 4TET H75 175 3.760 4.007 -0.095 - 4TET H76 176 3.849 3.857 0.063 - 5CAP C89 177 4.325 2.379 -0.199 - 5CAP O9 178 4.304 2.476 -0.092 - 5CAP H77 179 4.388 2.421 -0.278 - 5CAP H78 180 4.226 2.348 -0.237 - 5CAP H79 181 4.376 2.292 -0.157 - 6CAP C90 182 3.849 4.293 0.598 - 6CAP C91 183 3.869 4.157 0.523 - 6CAP C92 184 3.880 4.046 0.628 - 6CAP C93 185 4.000 4.154 0.442 - 6CAP O10 186 3.752 4.151 0.440 - 6CAP C94 187 3.726 4.054 0.350 - 6CAP O11 188 3.786 3.948 0.344 - 6CAP H80 189 3.757 4.292 0.659 - 6CAP H81 190 3.835 4.374 0.526 - 6CAP H82 191 3.932 4.316 0.664 - 6CAP H83 192 3.974 4.055 0.682 - 6CAP H84 193 3.882 3.948 0.582 - 6CAP H85 194 3.798 4.064 0.698 - 6CAP H86 195 4.012 4.057 0.392 - 6CAP H87 196 4.012 4.231 0.366 - 6CAP H88 197 4.087 4.169 0.506 - 4.33029 4.33029 4.33029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228600.0 - 197 - 1TET C1 1 4.480 2.777 -0.086 - 1TET O1 2 4.554 2.685 -0.039 - 1TET C2 3 4.406 2.868 0.005 - 1TET C3 4 4.435 2.857 0.138 - 1TET C4 5 4.368 2.935 0.230 - 1TET C5 6 4.273 3.031 0.190 - 1TET C6 7 4.207 3.115 0.294 - 1TET C7 8 4.071 3.117 0.323 - 1TET C8 9 4.022 3.190 0.437 - 1TET C9 10 4.111 3.255 0.524 - 1TET O2 11 4.061 3.328 0.627 - 1TET C10 12 4.133 3.423 0.707 - 1TET C11 13 4.251 3.255 0.490 - 1TET C12 14 4.298 3.184 0.379 - 1TET C13 15 3.966 3.044 0.244 - 1TET C14 16 3.975 2.913 0.196 - 1TET C15 17 3.863 2.841 0.145 - 1TET C16 18 3.741 2.901 0.146 - 1TET C17 19 3.725 3.035 0.180 - 1TET C18 20 3.841 3.104 0.229 - 1TET C19 21 3.588 3.100 0.169 - 1TET N1 22 3.592 3.182 0.049 - 1TET C20 23 3.552 3.177 0.289 - 1TET C21 24 4.252 3.046 0.054 - 1TET C22 25 4.313 2.969 -0.041 - 1TET H1 26 4.512 2.789 0.175 - 1TET H2 27 4.390 2.929 0.336 - 1TET H3 28 3.915 3.195 0.454 - 1TET H4 29 4.188 3.366 0.783 - 1TET H5 30 4.061 3.488 0.758 - 1TET H6 31 4.205 3.478 0.647 - 1TET H7 32 4.327 3.301 0.552 - 1TET H8 33 4.405 3.181 0.360 - 1TET H9 34 4.073 2.867 0.191 - 1TET H10 35 3.881 2.742 0.106 - 1TET H11 36 3.656 2.840 0.113 - 1TET H12 37 3.827 3.207 0.257 - 1TET H13 38 3.508 3.026 0.159 - 1TET H14 39 3.638 3.272 0.058 - 1TET H15 40 3.444 3.197 0.289 - 1TET H16 41 3.606 3.271 0.302 - 1TET H17 42 3.569 3.125 0.384 - 1TET H18 43 4.172 3.111 0.021 - 1TET H19 44 4.276 2.966 -0.143 - 2TET C23 45 3.536 3.150 -0.075 - 2TET O3 46 3.501 3.033 -0.081 - 2TET C24 47 3.544 3.243 -0.193 - 2TET C25 48 3.626 3.355 -0.204 - 2TET C26 49 3.631 3.429 -0.318 - 2TET C27 50 3.544 3.408 -0.424 - 2TET C28 51 3.551 3.492 -0.545 - 2TET C29 52 3.674 3.550 -0.604 - 2TET C30 53 3.664 3.649 -0.710 - 2TET C31 54 3.541 3.688 -0.764 - 2TET O4 55 3.536 3.788 -0.859 - 2TET C32 56 3.410 3.808 -0.919 - 2TET C33 57 3.424 3.624 -0.709 - 2TET C34 58 3.430 3.539 -0.598 - 2TET C35 59 3.807 3.497 -0.574 - 2TET C36 60 3.830 3.367 -0.547 - 2TET C37 61 3.960 3.315 -0.514 - 2TET C38 62 4.069 3.398 -0.524 - 2TET C39 63 4.050 3.535 -0.565 - 2TET C40 64 3.921 3.585 -0.580 - 2TET C41 65 4.168 3.635 -0.559 - 2TET N2 66 4.170 3.684 -0.425 - 2TET C42 67 4.168 3.747 -0.665 - 2TET C43 68 3.459 3.300 -0.415 - 2TET C44 69 3.461 3.214 -0.305 - 2TET H20 70 3.695 3.381 -0.124 - 2TET H21 71 3.707 3.507 -0.323 - 2TET H22 72 3.752 3.693 -0.754 - 2TET H23 73 3.407 3.861 -1.016 - 2TET H24 74 3.346 3.871 -0.858 - 2TET H25 75 3.358 3.716 -0.945 - 2TET H26 76 3.324 3.651 -0.742 - 2TET H27 77 3.337 3.505 -0.553 - 2TET H28 78 3.749 3.294 -0.545 - 2TET H29 79 3.971 3.210 -0.486 - 2TET H30 80 4.169 3.359 -0.509 - 2TET H31 81 3.902 3.691 -0.595 - 2TET H32 82 4.261 3.580 -0.576 - 2TET H33 83 4.087 3.680 -0.364 - 2TET H34 84 4.255 3.812 -0.660 - 2TET H35 85 4.078 3.807 -0.653 - 2TET H36 86 4.166 3.702 -0.765 - 2TET H37 87 3.400 3.272 -0.501 - 2TET H38 88 3.399 3.125 -0.314 - 3TET C45 89 4.283 3.736 -0.367 - 3TET O5 90 4.378 3.771 -0.443 - 3TET C46 91 4.288 3.774 -0.225 - 3TET C47 92 4.177 3.790 -0.143 - 3TET C48 93 4.189 3.829 -0.010 - 3TET C49 94 4.311 3.856 0.042 - 3TET C50 95 4.331 3.905 0.184 - 3TET C51 96 4.272 3.833 0.287 - 3TET C52 97 4.285 3.891 0.413 - 3TET C53 98 4.362 4.006 0.440 - 3TET O6 99 4.365 4.050 0.573 - 3TET C54 100 4.457 4.152 0.609 - 3TET C55 101 4.424 4.072 0.334 - 3TET C56 102 4.406 4.021 0.206 - 3TET C57 103 4.213 3.696 0.268 - 3TET C58 104 4.292 3.594 0.211 - 3TET C59 105 4.238 3.469 0.183 - 3TET C60 106 4.106 3.440 0.218 - 3TET C61 107 4.023 3.543 0.266 - 3TET C62 108 4.080 3.669 0.298 - 3TET C63 109 3.880 3.522 0.287 - 3TET N3 110 3.811 3.611 0.193 - 3TET C64 111 3.828 3.546 0.431 - 3TET C65 112 4.427 3.847 -0.035 - 3TET C66 113 4.419 3.805 -0.168 - 3TET H39 114 4.073 3.778 -0.170 - 3TET H40 115 4.101 3.857 0.046 - 3TET H41 116 4.247 3.845 0.504 - 3TET H42 117 4.420 4.254 0.593 - 3TET H43 118 4.553 4.137 0.558 - 3TET H44 119 4.481 4.156 0.715 - 3TET H45 120 4.485 4.161 0.337 - 3TET H46 121 4.452 4.072 0.122 - 3TET H47 122 4.397 3.608 0.188 - 3TET H48 123 4.302 3.392 0.140 - 3TET H49 124 4.067 3.341 0.197 - 3TET H50 125 4.021 3.749 0.341 - 3TET H51 126 3.866 3.416 0.263 - 3TET H52 127 3.822 3.712 0.205 - 3TET H53 128 3.720 3.533 0.443 - 3TET H54 129 3.860 3.648 0.456 - 3TET H55 130 3.886 3.480 0.497 - 3TET H56 131 4.524 3.873 0.007 - 3TET H57 132 4.512 3.802 -0.223 - 4TET C67 133 3.713 3.572 0.106 - 4TET O7 134 3.683 3.454 0.105 - 4TET C68 135 3.656 3.664 0.008 - 4TET C69 136 3.527 3.653 -0.040 - 4TET C70 137 3.485 3.748 -0.135 - 4TET C71 138 3.568 3.853 -0.188 - 4TET C72 139 3.511 3.943 -0.293 - 4TET C73 140 3.508 4.083 -0.275 - 4TET C74 141 3.462 4.158 -0.387 - 4TET C75 142 3.418 4.097 -0.506 - 4TET O8 143 3.371 4.180 -0.605 - 4TET C76 144 3.361 4.131 -0.739 - 4TET C77 145 3.409 3.959 -0.514 - 4TET C78 146 3.457 3.882 -0.409 - 4TET C79 147 3.543 4.163 -0.155 - 4TET C80 148 3.603 4.290 -0.169 - 4TET C81 149 3.639 4.351 -0.047 - 4TET C82 150 3.616 4.291 0.078 - 4TET C83 151 3.551 4.171 0.087 - 4TET C84 152 3.511 4.110 -0.031 - 4TET C85 153 3.529 4.103 0.223 - 4TET N4 154 3.626 3.986 0.233 - 4TET C86 155 3.392 4.049 0.264 - 4TET C87 156 3.697 3.864 -0.134 - 4TET C88 157 3.742 3.768 -0.038 - 4TET H58 158 3.465 3.567 -0.017 - 4TET H59 159 3.384 3.749 -0.174 - 4TET H60 160 3.460 4.267 -0.382 - 4TET H61 161 3.263 4.086 -0.758 - 4TET H62 162 3.440 4.059 -0.765 - 4TET H63 163 3.375 4.214 -0.808 - 4TET H64 164 3.373 3.909 -0.604 - 4TET H65 165 3.463 3.775 -0.423 - 4TET H66 166 3.634 4.328 -0.266 - 4TET H67 167 3.687 4.447 -0.059 - 4TET H68 168 3.644 4.343 0.169 - 4TET H69 169 3.459 4.015 -0.024 - 4TET H70 170 3.558 4.178 0.297 - 4TET H71 171 3.597 3.893 0.204 - 4TET H72 172 3.356 3.977 0.188 - 4TET H73 173 3.317 4.128 0.266 - 4TET H74 174 3.391 4.001 0.362 - 4TET H75 175 3.762 3.940 -0.175 - 4TET H76 176 3.842 3.785 0.000 - 5CAP C89 177 4.510 2.706 -0.312 - 5CAP O9 178 4.457 2.796 -0.217 - 5CAP H77 179 4.473 2.604 -0.302 - 5CAP H78 180 4.620 2.703 -0.314 - 5CAP H79 181 4.478 2.740 -0.411 - 6CAP C90 182 3.934 4.024 0.513 - 6CAP C91 183 3.920 4.127 0.395 - 6CAP C92 184 4.042 4.117 0.303 - 6CAP C93 185 3.927 4.270 0.457 - 6CAP O10 186 3.800 4.113 0.322 - 6CAP C94 187 3.756 3.998 0.274 - 6CAP O11 188 3.823 3.897 0.260 - 6CAP H80 189 3.845 4.025 0.576 - 6CAP H81 190 4.012 4.059 0.580 - 6CAP H82 191 3.956 3.922 0.479 - 6CAP H83 192 4.017 4.179 0.217 - 6CAP H84 193 4.058 4.016 0.265 - 6CAP H85 194 4.139 4.145 0.347 - 6CAP H86 195 3.889 4.335 0.378 - 6CAP H87 196 3.872 4.288 0.550 - 6CAP H88 197 4.029 4.309 0.470 - 4.31954 4.31954 4.31954 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 229200.0 - 197 - 1TET C1 1 4.360 2.886 -0.294 - 1TET O1 2 4.462 2.820 -0.310 - 1TET C2 3 4.320 2.918 -0.157 - 1TET C3 4 4.378 2.860 -0.045 - 1TET C4 5 4.348 2.897 0.082 - 1TET C5 6 4.249 2.999 0.100 - 1TET C6 7 4.220 3.049 0.227 - 1TET C7 8 4.088 3.053 0.283 - 1TET C8 9 4.069 3.113 0.412 - 1TET C9 10 4.170 3.166 0.485 - 1TET O2 11 4.133 3.212 0.611 - 1TET C10 12 4.239 3.262 0.692 - 1TET C11 13 4.294 3.166 0.430 - 1TET C12 14 4.324 3.107 0.309 - 1TET C13 15 3.967 3.003 0.222 - 1TET C14 16 3.974 2.876 0.161 - 1TET C15 17 3.857 2.819 0.115 - 1TET C16 18 3.741 2.888 0.109 - 1TET C17 19 3.724 3.016 0.165 - 1TET C18 20 3.843 3.071 0.222 - 1TET C19 21 3.599 3.098 0.168 - 1TET N1 22 3.592 3.197 0.060 - 1TET C20 23 3.567 3.179 0.294 - 1TET C21 24 4.175 3.046 -0.005 - 1TET C22 25 4.212 3.004 -0.136 - 1TET H1 26 4.453 2.781 -0.052 - 1TET H2 27 4.390 2.845 0.168 - 1TET H3 28 3.971 3.098 0.457 - 1TET H4 29 4.286 3.353 0.654 - 1TET H5 30 4.309 3.180 0.711 - 1TET H6 31 4.203 3.288 0.791 - 1TET H7 32 4.379 3.210 0.482 - 1TET H8 33 4.426 3.102 0.274 - 1TET H9 34 4.066 2.820 0.166 - 1TET H10 35 3.863 2.723 0.067 - 1TET H11 36 3.652 2.842 0.068 - 1TET H12 37 3.834 3.171 0.261 - 1TET H13 38 3.517 3.025 0.160 - 1TET H14 39 3.654 3.279 0.057 - 1TET H15 40 3.479 3.241 0.278 - 1TET H16 41 3.645 3.245 0.335 - 1TET H17 42 3.550 3.104 0.372 - 1TET H18 43 4.094 3.117 0.005 - 1TET H19 44 4.138 3.030 -0.210 - 2TET C23 45 3.514 3.175 -0.049 - 2TET O3 46 3.428 3.086 -0.046 - 2TET C24 47 3.525 3.256 -0.172 - 2TET C25 48 3.594 3.374 -0.177 - 2TET C26 49 3.607 3.452 -0.294 - 2TET C27 50 3.538 3.410 -0.410 - 2TET C28 51 3.548 3.489 -0.534 - 2TET C29 52 3.663 3.527 -0.604 - 2TET C30 53 3.652 3.606 -0.723 - 2TET C31 54 3.531 3.649 -0.770 - 2TET O4 55 3.524 3.730 -0.882 - 2TET C32 56 3.405 3.741 -0.954 - 2TET C33 57 3.414 3.611 -0.702 - 2TET C34 58 3.424 3.526 -0.588 - 2TET C35 59 3.799 3.492 -0.553 - 2TET C36 60 3.828 3.362 -0.505 - 2TET C37 61 3.958 3.329 -0.451 - 2TET C38 62 4.067 3.417 -0.468 - 2TET C39 63 4.038 3.545 -0.524 - 2TET C40 64 3.908 3.575 -0.569 - 2TET C41 65 4.158 3.634 -0.543 - 2TET N2 66 4.177 3.714 -0.422 - 2TET C42 67 4.146 3.731 -0.662 - 2TET C43 68 3.463 3.287 -0.405 - 2TET C44 69 3.458 3.211 -0.290 - 2TET H20 70 3.647 3.414 -0.091 - 2TET H21 71 3.650 3.550 -0.289 - 2TET H22 72 3.739 3.621 -0.784 - 2TET H23 73 3.369 3.643 -0.986 - 2TET H24 74 3.416 3.814 -1.035 - 2TET H25 75 3.321 3.784 -0.897 - 2TET H26 76 3.312 3.643 -0.723 - 2TET H27 77 3.334 3.504 -0.533 - 2TET H28 78 3.756 3.281 -0.495 - 2TET H29 79 3.966 3.227 -0.416 - 2TET H30 80 4.166 3.388 -0.433 - 2TET H31 81 3.889 3.670 -0.619 - 2TET H32 82 4.241 3.569 -0.571 - 2TET H33 83 4.101 3.712 -0.355 - 2TET H34 84 4.236 3.782 -0.697 - 2TET H35 85 4.081 3.814 -0.628 - 2TET H36 86 4.097 3.688 -0.751 - 2TET H37 87 3.408 3.260 -0.496 - 2TET H38 88 3.395 3.124 -0.300 - 3TET C45 89 4.301 3.729 -0.365 - 3TET O5 90 4.394 3.706 -0.443 - 3TET C46 91 4.325 3.778 -0.225 - 3TET C47 92 4.218 3.800 -0.136 - 3TET C48 93 4.239 3.844 -0.007 - 3TET C49 94 4.369 3.869 0.047 - 3TET C50 95 4.380 3.922 0.180 - 3TET C51 96 4.324 3.856 0.291 - 3TET C52 97 4.320 3.926 0.412 - 3TET C53 98 4.384 4.052 0.427 - 3TET O6 99 4.380 4.114 0.549 - 3TET C54 100 4.391 4.259 0.555 - 3TET C55 101 4.453 4.106 0.312 - 3TET C56 102 4.450 4.037 0.195 - 3TET C57 103 4.259 3.722 0.291 - 3TET C58 104 4.333 3.608 0.247 - 3TET C59 105 4.271 3.482 0.248 - 3TET C60 106 4.139 3.470 0.293 - 3TET C61 107 4.058 3.584 0.332 - 3TET C62 108 4.126 3.707 0.323 - 3TET C63 109 3.913 3.571 0.370 - 3TET N3 110 3.832 3.641 0.271 - 3TET C64 111 3.892 3.625 0.511 - 3TET C65 112 4.477 3.851 -0.044 - 3TET C66 113 4.456 3.815 -0.183 - 3TET H39 114 4.112 3.790 -0.159 - 3TET H40 115 4.152 3.858 0.058 - 3TET H41 116 4.276 3.885 0.502 - 3TET H42 117 4.392 4.298 0.657 - 3TET H43 118 4.316 4.309 0.494 - 3TET H44 119 4.493 4.282 0.523 - 3TET H45 120 4.512 4.198 0.312 - 3TET H46 121 4.512 4.076 0.115 - 3TET H47 122 4.436 3.626 0.216 - 3TET H48 123 4.317 3.393 0.209 - 3TET H49 124 4.090 3.374 0.300 - 3TET H50 125 4.072 3.796 0.352 - 3TET H51 126 3.875 3.468 0.378 - 3TET H52 127 3.828 3.741 0.284 - 3TET H53 128 3.905 3.734 0.513 - 3TET H54 129 3.957 3.573 0.581 - 3TET H55 130 3.788 3.598 0.534 - 3TET H56 131 4.580 3.870 -0.012 - 3TET H57 132 4.541 3.804 -0.248 - 4TET C67 133 3.745 3.584 0.180 - 4TET O7 134 3.723 3.466 0.184 - 4TET C68 135 3.681 3.671 0.077 - 4TET C69 136 3.550 3.644 0.030 - 4TET C70 137 3.488 3.717 -0.068 - 4TET C71 138 3.556 3.821 -0.133 - 4TET C72 139 3.485 3.893 -0.236 - 4TET C73 140 3.472 4.036 -0.232 - 4TET C74 141 3.403 4.101 -0.337 - 4TET C75 142 3.358 4.026 -0.447 - 4TET O8 143 3.313 4.088 -0.555 - 4TET C76 144 3.398 4.067 -0.670 - 4TET C77 145 3.363 3.886 -0.448 - 4TET C78 146 3.426 3.818 -0.341 - 4TET C79 147 3.516 4.116 -0.115 - 4TET C80 148 3.596 4.224 -0.141 - 4TET C81 149 3.657 4.300 -0.040 - 4TET C82 150 3.632 4.262 0.091 - 4TET C83 151 3.546 4.158 0.125 - 4TET C84 152 3.490 4.084 0.019 - 4TET C85 153 3.528 4.127 0.272 - 4TET N4 154 3.614 4.013 0.300 - 4TET C86 155 3.383 4.088 0.320 - 4TET C87 156 3.681 3.854 -0.083 - 4TET C88 157 3.743 3.783 0.023 - 4TET H58 158 3.500 3.558 0.074 - 4TET H59 159 3.389 3.685 -0.101 - 4TET H60 160 3.378 4.207 -0.331 - 4TET H61 161 3.500 4.090 -0.638 - 4TET H62 162 3.359 4.132 -0.749 - 4TET H63 163 3.384 3.964 -0.706 - 4TET H64 164 3.322 3.829 -0.530 - 4TET H65 165 3.431 3.710 -0.343 - 4TET H66 166 3.609 4.254 -0.245 - 4TET H67 167 3.729 4.376 -0.068 - 4TET H68 168 3.697 4.306 0.168 - 4TET H69 169 3.421 4.002 0.032 - 4TET H70 170 3.557 4.211 0.335 - 4TET H71 171 3.585 3.922 0.263 - 4TET H72 172 3.316 4.174 0.310 - 4TET H73 173 3.382 4.057 0.425 - 4TET H74 174 3.340 4.013 0.253 - 4TET H75 175 3.737 3.936 -0.125 - 4TET H76 176 3.841 3.810 0.060 - 5CAP C89 177 4.338 2.955 -0.527 - 5CAP O9 178 4.284 2.931 -0.396 - 5CAP H77 179 4.360 2.858 -0.572 - 5CAP H78 180 4.428 3.017 -0.520 - 5CAP H79 181 4.256 2.997 -0.585 - 6CAP C90 182 3.991 4.057 0.506 - 6CAP C91 183 3.946 4.147 0.389 - 6CAP C92 184 4.025 4.109 0.262 - 6CAP C93 185 3.973 4.295 0.414 - 6CAP O10 186 3.806 4.144 0.354 - 6CAP C94 187 3.748 4.022 0.323 - 6CAP O11 188 3.804 3.912 0.311 - 6CAP H80 189 3.987 3.954 0.472 - 6CAP H81 190 3.928 4.060 0.596 - 6CAP H82 191 4.092 4.089 0.532 - 6CAP H83 192 4.124 4.157 0.264 - 6CAP H84 193 3.967 4.144 0.177 - 6CAP H85 194 4.042 4.001 0.254 - 6CAP H86 195 3.956 4.358 0.326 - 6CAP H87 196 3.903 4.328 0.493 - 6CAP H88 197 4.076 4.306 0.449 - 4.32663 4.32663 4.32663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 229600.0 - 197 - 1TET C1 1 4.190 2.596 -0.219 - 1TET O1 2 4.099 2.610 -0.294 - 1TET C2 3 4.191 2.691 -0.099 - 1TET C3 4 4.122 2.815 -0.106 - 1TET C4 5 4.120 2.908 0.002 - 1TET C5 6 4.196 2.873 0.117 - 1TET C6 7 4.203 2.975 0.227 - 1TET C7 8 4.092 3.048 0.277 - 1TET C8 9 4.115 3.143 0.371 - 1TET C9 10 4.244 3.177 0.413 - 1TET O2 11 4.241 3.275 0.508 - 1TET C10 12 4.367 3.320 0.561 - 1TET C11 13 4.352 3.110 0.361 - 1TET C12 14 4.329 3.007 0.274 - 1TET C13 15 3.951 3.022 0.244 - 1TET C14 16 3.910 2.889 0.246 - 1TET C15 17 3.774 2.864 0.252 - 1TET C16 18 3.680 2.966 0.247 - 1TET C17 19 3.716 3.100 0.256 - 1TET C18 20 3.855 3.130 0.241 - 1TET C19 21 3.599 3.206 0.259 - 1TET N1 22 3.595 3.269 0.132 - 1TET C20 23 3.634 3.309 0.374 - 1TET C21 24 4.262 2.750 0.122 - 1TET C22 25 4.263 2.656 0.014 - 1TET H1 26 4.072 2.838 -0.200 - 1TET H2 27 4.073 3.005 -0.004 - 1TET H3 28 4.033 3.195 0.421 - 1TET H4 29 4.407 3.253 0.639 - 1TET H5 30 4.356 3.421 0.604 - 1TET H6 31 4.439 3.334 0.480 - 1TET H7 32 4.457 3.132 0.376 - 1TET H8 33 4.408 2.958 0.218 - 1TET H9 34 3.981 2.807 0.250 - 1TET H10 35 3.735 2.762 0.246 - 1TET H11 36 3.576 2.938 0.245 - 1TET H12 37 3.894 3.231 0.237 - 1TET H13 38 3.499 3.174 0.289 - 1TET H14 39 3.662 3.343 0.116 - 1TET H15 40 3.651 3.265 0.473 - 1TET H16 41 3.550 3.380 0.374 - 1TET H17 42 3.726 3.367 0.357 - 1TET H18 43 4.322 2.725 0.209 - 1TET H19 44 4.320 2.564 0.020 - 2TET C23 45 3.518 3.228 0.023 - 2TET O3 46 3.450 3.130 0.039 - 2TET C24 47 3.536 3.281 -0.113 - 2TET C25 48 3.633 3.388 -0.135 - 2TET C26 49 3.636 3.449 -0.261 - 2TET C27 50 3.557 3.403 -0.363 - 2TET C28 51 3.559 3.466 -0.495 - 2TET C29 52 3.676 3.480 -0.579 - 2TET C30 53 3.656 3.548 -0.700 - 2TET C31 54 3.527 3.597 -0.743 - 2TET O4 55 3.514 3.665 -0.859 - 2TET C32 56 3.626 3.709 -0.934 - 2TET C33 57 3.415 3.576 -0.665 - 2TET C34 58 3.433 3.509 -0.544 - 2TET C35 59 3.810 3.434 -0.537 - 2TET C36 60 3.828 3.303 -0.489 - 2TET C37 61 3.953 3.261 -0.455 - 2TET C38 62 4.067 3.345 -0.477 - 2TET C39 63 4.052 3.468 -0.533 - 2TET C40 64 3.922 3.511 -0.564 - 2TET C41 65 4.170 3.552 -0.556 - 2TET N2 66 4.182 3.645 -0.447 - 2TET C42 67 4.167 3.613 -0.691 - 2TET C43 68 3.466 3.296 -0.345 - 2TET C44 69 3.462 3.232 -0.218 - 2TET H20 70 3.696 3.420 -0.052 - 2TET H21 71 3.701 3.536 -0.273 - 2TET H22 72 3.744 3.561 -0.762 - 2TET H23 73 3.671 3.627 -0.989 - 2TET H24 74 3.701 3.749 -0.864 - 2TET H25 75 3.602 3.783 -1.012 - 2TET H26 76 3.321 3.616 -0.701 - 2TET H27 77 3.351 3.500 -0.474 - 2TET H28 78 3.742 3.243 -0.461 - 2TET H29 79 3.972 3.164 -0.412 - 2TET H30 80 4.161 3.308 -0.438 - 2TET H31 81 3.910 3.609 -0.608 - 2TET H32 82 4.255 3.482 -0.565 - 2TET H33 83 4.110 3.645 -0.375 - 2TET H34 84 4.091 3.691 -0.690 - 2TET H35 85 4.143 3.554 -0.779 - 2TET H36 86 4.263 3.666 -0.705 - 2TET H37 87 3.397 3.261 -0.421 - 2TET H38 88 3.385 3.158 -0.200 - 3TET C45 89 4.304 3.696 -0.406 - 3TET O5 90 4.399 3.659 -0.473 - 3TET C46 91 4.325 3.772 -0.282 - 3TET C47 92 4.209 3.817 -0.203 - 3TET C48 93 4.224 3.883 -0.083 - 3TET C49 94 4.353 3.919 -0.036 - 3TET C50 95 4.359 3.991 0.092 - 3TET C51 96 4.302 3.935 0.210 - 3TET C52 97 4.308 4.007 0.328 - 3TET C53 98 4.371 4.131 0.334 - 3TET O6 99 4.369 4.191 0.462 - 3TET C54 100 4.427 4.317 0.470 - 3TET C55 101 4.432 4.182 0.218 - 3TET C56 102 4.426 4.115 0.100 - 3TET C57 103 4.249 3.803 0.219 - 3TET C58 104 4.319 3.690 0.185 - 3TET C59 105 4.274 3.559 0.202 - 3TET C60 106 4.152 3.543 0.268 - 3TET C61 107 4.079 3.654 0.303 - 3TET C62 108 4.128 3.783 0.283 - 3TET C63 109 3.944 3.613 0.358 - 3TET N3 110 3.845 3.681 0.279 - 3TET C64 111 3.926 3.662 0.504 - 3TET C65 112 4.464 3.883 -0.115 - 3TET C66 113 4.453 3.818 -0.238 - 3TET H39 114 4.107 3.784 -0.221 - 3TET H40 115 4.140 3.894 -0.014 - 3TET H41 116 4.273 3.965 0.422 - 3TET H42 117 4.395 4.384 0.391 - 3TET H43 118 4.535 4.316 0.457 - 3TET H44 119 4.404 4.369 0.564 - 3TET H45 120 4.491 4.274 0.215 - 3TET H46 121 4.464 4.164 0.012 - 3TET H47 122 4.417 3.701 0.137 - 3TET H48 123 4.334 3.474 0.174 - 3TET H49 124 4.113 3.442 0.278 - 3TET H50 125 4.061 3.859 0.319 - 3TET H51 126 3.930 3.505 0.354 - 3TET H52 127 3.846 3.783 0.277 - 3TET H53 128 4.023 3.656 0.554 - 3TET H54 129 3.852 3.596 0.549 - 3TET H55 130 3.896 3.767 0.503 - 3TET H56 131 4.564 3.904 -0.079 - 3TET H57 132 4.544 3.798 -0.293 - 4TET C67 133 3.781 3.621 0.170 - 4TET O7 134 3.786 3.499 0.143 - 4TET C68 135 3.701 3.699 0.071 - 4TET C69 136 3.573 3.655 0.037 - 4TET C70 137 3.498 3.718 -0.056 - 4TET C71 138 3.547 3.837 -0.113 - 4TET C72 139 3.479 3.916 -0.221 - 4TET C73 140 3.465 4.060 -0.227 - 4TET C74 141 3.402 4.114 -0.344 - 4TET C75 142 3.349 4.031 -0.444 - 4TET O8 143 3.281 4.079 -0.557 - 4TET C76 144 3.285 4.213 -0.583 - 4TET C77 145 3.358 3.894 -0.433 - 4TET C78 146 3.424 3.838 -0.323 - 4TET C79 147 3.498 4.157 -0.131 - 4TET C80 148 3.568 4.276 -0.164 - 4TET C81 149 3.617 4.358 -0.059 - 4TET C82 150 3.598 4.320 0.074 - 4TET C83 151 3.532 4.201 0.109 - 4TET C84 152 3.481 4.122 0.004 - 4TET C85 153 3.525 4.155 0.249 - 4TET N4 154 3.617 4.044 0.261 - 4TET C86 155 3.374 4.104 0.282 - 4TET C87 156 3.674 3.883 -0.084 - 4TET C88 157 3.754 3.815 0.014 - 4TET H58 158 3.538 3.562 0.083 - 4TET H59 159 3.400 3.681 -0.084 - 4TET H60 160 3.396 4.223 -0.350 - 4TET H61 161 3.246 4.231 -0.684 - 4TET H62 162 3.385 4.256 -0.579 - 4TET H63 163 3.220 4.258 -0.508 - 4TET H64 164 3.297 3.831 -0.497 - 4TET H65 165 3.430 3.730 -0.312 - 4TET H66 166 3.580 4.304 -0.267 - 4TET H67 167 3.669 4.449 -0.086 - 4TET H68 168 3.648 4.384 0.146 - 4TET H69 169 3.437 4.026 0.032 - 4TET H70 170 3.546 4.239 0.317 - 4TET H71 171 3.623 3.964 0.198 - 4TET H72 172 3.353 4.017 0.218 - 4TET H73 173 3.319 4.196 0.261 - 4TET H74 174 3.357 4.075 0.386 - 4TET H75 175 3.716 3.965 -0.142 - 4TET H76 176 3.856 3.851 0.026 - 5CAP C89 177 4.275 2.405 -0.326 - 5CAP O9 178 4.289 2.508 -0.230 - 5CAP H77 179 4.195 2.339 -0.292 - 5CAP H78 180 4.363 2.339 -0.328 - 5CAP H79 181 4.252 2.438 -0.427 - 6CAP C90 182 3.988 4.215 0.221 - 6CAP C91 183 3.930 4.220 0.364 - 6CAP C92 184 3.926 4.363 0.421 - 6CAP C93 185 4.016 4.138 0.465 - 6CAP O10 186 3.789 4.185 0.364 - 6CAP C94 187 3.748 4.066 0.310 - 6CAP O11 188 3.820 3.968 0.296 - 6CAP H80 189 4.079 4.275 0.218 - 6CAP H81 190 3.922 4.254 0.144 - 6CAP H82 191 4.016 4.111 0.202 - 6CAP H83 192 3.894 4.369 0.526 - 6CAP H84 193 3.857 4.426 0.362 - 6CAP H85 194 4.025 4.409 0.414 - 6CAP H86 195 4.109 4.192 0.484 - 6CAP H87 196 3.961 4.111 0.556 - 6CAP H88 197 4.044 4.042 0.421 - 4.31862 4.31862 4.31862 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 229800.0 - 197 - 1TET C1 1 3.791 2.897 0.650 - 1TET O1 2 3.737 2.974 0.724 - 1TET C2 3 3.901 2.942 0.568 - 1TET C3 4 3.981 2.857 0.493 - 1TET C4 5 4.075 2.899 0.400 - 1TET C5 6 4.103 3.039 0.394 - 1TET C6 7 4.207 3.089 0.299 - 1TET C7 8 4.208 3.062 0.159 - 1TET C8 9 4.311 3.101 0.076 - 1TET C9 10 4.420 3.167 0.134 - 1TET O2 11 4.521 3.193 0.042 - 1TET C10 12 4.624 3.284 0.083 - 1TET C11 13 4.422 3.195 0.269 - 1TET C12 14 4.314 3.164 0.350 - 1TET C13 15 4.089 3.001 0.095 - 1TET C14 16 4.098 2.883 0.020 - 1TET C15 17 3.988 2.832 -0.049 - 1TET C16 18 3.868 2.898 -0.036 - 1TET C17 19 3.853 3.006 0.049 - 1TET C18 20 3.967 3.060 0.104 - 1TET C19 21 3.715 3.057 0.080 - 1TET N1 22 3.691 3.162 -0.019 - 1TET C20 23 3.705 3.119 0.222 - 1TET C21 24 4.027 3.126 0.469 - 1TET C22 25 3.927 3.078 0.549 - 1TET H1 26 3.981 2.748 0.500 - 1TET H2 27 4.144 2.829 0.354 - 1TET H3 28 4.314 3.084 -0.032 - 1TET H4 29 4.586 3.384 0.108 - 1TET H5 30 4.704 3.287 0.009 - 1TET H6 31 4.667 3.235 0.171 - 1TET H7 32 4.504 3.250 0.313 - 1TET H8 33 4.314 3.181 0.458 - 1TET H9 34 4.195 2.836 0.016 - 1TET H10 35 3.998 2.749 -0.118 - 1TET H11 36 3.783 2.850 -0.083 - 1TET H12 37 3.959 3.152 0.162 - 1TET H13 38 3.642 2.978 0.070 - 1TET H14 39 3.717 3.259 0.000 - 1TET H15 40 3.730 3.047 0.301 - 1TET H16 41 3.608 3.167 0.233 - 1TET H17 42 3.771 3.205 0.229 - 1TET H18 43 4.044 3.232 0.459 - 1TET H19 44 3.863 3.147 0.603 - 2TET C23 45 3.627 3.128 -0.140 - 2TET O3 46 3.587 3.015 -0.162 - 2TET C24 47 3.602 3.228 -0.244 - 2TET C25 48 3.663 3.352 -0.232 - 2TET C26 49 3.651 3.441 -0.335 - 2TET C27 50 3.570 3.417 -0.450 - 2TET C28 51 3.541 3.514 -0.555 - 2TET C29 52 3.639 3.560 -0.645 - 2TET C30 53 3.591 3.655 -0.743 - 2TET C31 54 3.457 3.705 -0.748 - 2TET O4 55 3.413 3.797 -0.839 - 2TET C32 56 3.464 3.785 -0.975 - 2TET C33 57 3.366 3.657 -0.653 - 2TET C34 58 3.408 3.563 -0.556 - 2TET C35 59 3.779 3.511 -0.639 - 2TET C36 60 3.817 3.375 -0.636 - 2TET C37 61 3.950 3.335 -0.633 - 2TET C38 62 4.053 3.430 -0.638 - 2TET C39 63 4.017 3.564 -0.648 - 2TET C40 64 3.882 3.606 -0.643 - 2TET C41 65 4.132 3.664 -0.653 - 2TET N2 66 4.172 3.686 -0.518 - 2TET C42 67 4.104 3.796 -0.720 - 2TET C43 68 3.510 3.291 -0.463 - 2TET C44 69 3.529 3.196 -0.362 - 2TET H20 70 3.727 3.379 -0.148 - 2TET H21 71 3.698 3.538 -0.315 - 2TET H22 72 3.661 3.701 -0.813 - 2TET H23 73 3.446 3.688 -1.020 - 2TET H24 74 3.572 3.808 -0.970 - 2TET H25 75 3.416 3.859 -1.039 - 2TET H26 76 3.265 3.695 -0.656 - 2TET H27 77 3.341 3.535 -0.476 - 2TET H28 78 3.739 3.299 -0.632 - 2TET H29 79 3.973 3.228 -0.632 - 2TET H30 80 4.159 3.410 -0.641 - 2TET H31 81 3.863 3.714 -0.643 - 2TET H32 82 4.217 3.629 -0.713 - 2TET H33 83 4.104 3.660 -0.445 - 2TET H34 84 4.052 3.865 -0.653 - 2TET H35 85 4.048 3.790 -0.814 - 2TET H36 86 4.202 3.842 -0.744 - 2TET H37 87 3.444 3.262 -0.543 - 2TET H38 88 3.488 3.095 -0.368 - 3TET C45 89 4.286 3.750 -0.475 - 3TET O5 90 4.370 3.780 -0.561 - 3TET C46 91 4.310 3.783 -0.333 - 3TET C47 92 4.199 3.793 -0.244 - 3TET C48 93 4.212 3.839 -0.109 - 3TET C49 94 4.337 3.888 -0.063 - 3TET C50 95 4.350 3.945 0.065 - 3TET C51 96 4.312 3.874 0.180 - 3TET C52 97 4.317 3.941 0.299 - 3TET C53 98 4.373 4.071 0.314 - 3TET O6 99 4.376 4.124 0.440 - 3TET C54 100 4.391 4.271 0.450 - 3TET C55 101 4.414 4.137 0.194 - 3TET C56 102 4.403 4.077 0.065 - 3TET C57 103 4.261 3.738 0.179 - 3TET C58 104 4.348 3.640 0.124 - 3TET C59 105 4.314 3.501 0.134 - 3TET C60 106 4.193 3.461 0.200 - 3TET C61 107 4.104 3.559 0.245 - 3TET C62 108 4.139 3.696 0.241 - 3TET C63 109 3.968 3.511 0.297 - 3TET N3 110 3.859 3.585 0.243 - 3TET C64 111 3.962 3.518 0.450 - 3TET C65 112 4.440 3.886 -0.152 - 3TET C66 113 4.432 3.833 -0.282 - 3TET H39 114 4.098 3.781 -0.282 - 3TET H40 115 4.127 3.842 -0.043 - 3TET H41 116 4.282 3.893 0.389 - 3TET H42 117 4.303 4.315 0.403 - 3TET H43 118 4.487 4.300 0.405 - 3TET H44 119 4.391 4.302 0.555 - 3TET H45 120 4.449 4.239 0.191 - 3TET H46 121 4.420 4.129 -0.028 - 3TET H47 122 4.437 3.673 0.070 - 3TET H48 123 4.377 3.425 0.088 - 3TET H49 124 4.164 3.357 0.209 - 3TET H50 125 4.067 3.764 0.285 - 3TET H51 126 3.950 3.405 0.275 - 3TET H52 127 3.843 3.682 0.266 - 3TET H53 128 4.042 3.457 0.494 - 3TET H54 129 3.875 3.463 0.488 - 3TET H55 130 3.953 3.618 0.492 - 3TET H56 131 4.538 3.927 -0.124 - 3TET H57 132 4.523 3.848 -0.339 - 4TET C67 133 3.780 3.539 0.133 - 4TET O7 134 3.780 3.419 0.100 - 4TET C68 135 3.719 3.636 0.044 - 4TET C69 136 3.783 3.757 0.010 - 4TET C70 137 3.719 3.846 -0.074 - 4TET C71 138 3.596 3.819 -0.133 - 4TET C72 139 3.540 3.922 -0.223 - 4TET C73 140 3.544 4.066 -0.196 - 4TET C74 141 3.507 4.153 -0.305 - 4TET C75 142 3.463 4.105 -0.430 - 4TET O8 143 3.428 4.203 -0.522 - 4TET C76 144 3.462 4.180 -0.656 - 4TET C77 145 3.464 3.967 -0.452 - 4TET C78 146 3.493 3.880 -0.351 - 4TET C79 147 3.578 4.129 -0.068 - 4TET C80 148 3.636 4.255 -0.073 - 4TET C81 149 3.649 4.328 0.045 - 4TET C82 150 3.600 4.278 0.169 - 4TET C83 151 3.546 4.142 0.175 - 4TET C84 152 3.532 4.073 0.054 - 4TET C85 153 3.516 4.076 0.311 - 4TET N4 154 3.603 3.961 0.324 - 4TET C86 155 3.368 4.042 0.327 - 4TET C87 156 3.538 3.692 -0.108 - 4TET C88 157 3.597 3.607 -0.017 - 4TET H58 158 3.876 3.786 0.057 - 4TET H59 159 3.772 3.936 -0.104 - 4TET H60 160 3.497 4.259 -0.288 - 4TET H61 161 3.409 4.090 -0.687 - 4TET H62 162 3.570 4.162 -0.663 - 4TET H63 163 3.433 4.266 -0.718 - 4TET H64 164 3.427 3.924 -0.544 - 4TET H65 165 3.487 3.775 -0.376 - 4TET H66 166 3.674 4.294 -0.167 - 4TET H67 167 3.711 4.417 0.040 - 4TET H68 168 3.631 4.325 0.262 - 4TET H69 169 3.490 3.973 0.057 - 4TET H70 170 3.534 4.146 0.394 - 4TET H71 171 3.580 3.873 0.280 - 4TET H72 172 3.308 4.132 0.347 - 4TET H73 173 3.356 3.985 0.420 - 4TET H74 174 3.322 3.993 0.242 - 4TET H75 175 3.443 3.658 -0.148 - 4TET H76 176 3.551 3.510 -0.004 - 5CAP C89 177 3.664 2.707 0.731 - 5CAP O9 178 3.748 2.767 0.636 - 5CAP H77 179 3.571 2.763 0.742 - 5CAP H78 180 3.710 2.713 0.830 - 5CAP H79 181 3.633 2.605 0.706 - 6CAP C90 182 3.966 4.262 0.361 - 6CAP C91 183 3.930 4.113 0.354 - 6CAP C92 184 3.988 4.052 0.481 - 6CAP C93 185 3.997 4.048 0.229 - 6CAP O10 186 3.789 4.095 0.351 - 6CAP C94 187 3.735 3.971 0.337 - 6CAP O11 188 3.790 3.866 0.349 - 6CAP H80 189 4.074 4.275 0.346 - 6CAP H81 190 3.940 4.301 0.460 - 6CAP H82 191 3.908 4.311 0.282 - 6CAP H83 192 4.000 3.943 0.467 - 6CAP H84 193 3.913 4.061 0.560 - 6CAP H85 194 4.084 4.093 0.514 - 6CAP H86 195 3.991 3.939 0.227 - 6CAP H87 196 3.951 4.099 0.143 - 6CAP H88 197 4.103 4.072 0.217 - 4.32035 4.32035 4.32035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230000.0 - 197 - 1TET C1 1 3.895 3.072 0.741 - 1TET O1 2 3.878 3.172 0.812 - 1TET C2 3 3.980 3.086 0.615 - 1TET C3 4 4.009 2.976 0.542 - 1TET C4 5 4.084 2.976 0.420 - 1TET C5 6 4.148 3.092 0.385 - 1TET C6 7 4.231 3.096 0.260 - 1TET C7 8 4.213 3.023 0.142 - 1TET C8 9 4.305 3.027 0.040 - 1TET C9 10 4.414 3.112 0.037 - 1TET O2 11 4.495 3.140 -0.076 - 1TET C10 12 4.474 3.061 -0.198 - 1TET C11 13 4.442 3.182 0.157 - 1TET C12 14 4.354 3.169 0.266 - 1TET C13 15 4.079 2.967 0.108 - 1TET C14 16 4.073 2.830 0.070 - 1TET C15 17 3.944 2.780 0.036 - 1TET C16 18 3.827 2.851 0.048 - 1TET C17 19 3.830 2.980 0.096 - 1TET C18 20 3.957 3.036 0.118 - 1TET C19 21 3.708 3.066 0.113 - 1TET N1 22 3.687 3.149 -0.008 - 1TET C20 23 3.709 3.150 0.244 - 1TET C21 24 4.131 3.210 0.462 - 1TET C22 25 4.044 3.209 0.570 - 1TET H1 26 3.973 2.878 0.569 - 1TET H2 27 4.093 2.885 0.363 - 1TET H3 28 4.281 2.972 -0.052 - 1TET H4 29 4.501 2.957 -0.178 - 1TET H5 30 4.541 3.097 -0.278 - 1TET H6 31 4.378 3.074 -0.248 - 1TET H7 32 4.527 3.248 0.172 - 1TET H8 33 4.377 3.214 0.362 - 1TET H9 34 4.164 2.770 0.068 - 1TET H10 35 3.936 2.675 0.011 - 1TET H11 36 3.732 2.809 0.017 - 1TET H12 37 3.958 3.143 0.135 - 1TET H13 38 3.625 2.995 0.124 - 1TET H14 39 3.697 3.250 0.005 - 1TET H15 40 3.717 3.086 0.332 - 1TET H16 41 3.615 3.204 0.259 - 1TET H17 42 3.792 3.220 0.239 - 1TET H18 43 4.186 3.299 0.434 - 1TET H19 44 4.027 3.303 0.622 - 2TET C23 45 3.619 3.118 -0.127 - 2TET O3 46 3.575 3.005 -0.138 - 2TET C24 47 3.601 3.215 -0.240 - 2TET C25 48 3.695 3.320 -0.256 - 2TET C26 49 3.676 3.417 -0.350 - 2TET C27 50 3.582 3.394 -0.451 - 2TET C28 51 3.572 3.496 -0.558 - 2TET C29 52 3.685 3.548 -0.622 - 2TET C30 53 3.671 3.656 -0.714 - 2TET C31 54 3.547 3.705 -0.752 - 2TET O4 55 3.539 3.814 -0.830 - 2TET C32 56 3.433 3.830 -0.926 - 2TET C33 57 3.432 3.643 -0.695 - 2TET C34 58 3.443 3.538 -0.601 - 2TET C35 59 3.824 3.493 -0.603 - 2TET C36 60 3.847 3.351 -0.611 - 2TET C37 61 3.974 3.306 -0.599 - 2TET C38 62 4.076 3.395 -0.590 - 2TET C39 63 4.064 3.532 -0.598 - 2TET C40 64 3.934 3.583 -0.597 - 2TET C41 65 4.177 3.628 -0.601 - 2TET N2 66 4.181 3.713 -0.486 - 2TET C42 67 4.168 3.706 -0.732 - 2TET C43 68 3.496 3.287 -0.437 - 2TET C44 69 3.503 3.203 -0.332 - 2TET H20 70 3.781 3.325 -0.189 - 2TET H21 71 3.741 3.505 -0.354 - 2TET H22 72 3.750 3.707 -0.767 - 2TET H23 73 3.332 3.842 -0.883 - 2TET H24 74 3.433 3.740 -0.989 - 2TET H25 75 3.454 3.919 -0.984 - 2TET H26 76 3.337 3.691 -0.713 - 2TET H27 77 3.352 3.497 -0.559 - 2TET H28 78 3.765 3.282 -0.624 - 2TET H29 79 4.004 3.201 -0.610 - 2TET H30 80 4.177 3.357 -0.581 - 2TET H31 81 3.918 3.690 -0.603 - 2TET H32 82 4.264 3.562 -0.618 - 2TET H33 83 4.103 3.714 -0.422 - 2TET H34 84 4.090 3.783 -0.728 - 2TET H35 85 4.143 3.643 -0.817 - 2TET H36 86 4.272 3.743 -0.744 - 2TET H37 87 3.419 3.269 -0.512 - 2TET H38 88 3.438 3.116 -0.323 - 3TET C45 89 4.295 3.766 -0.438 - 3TET O5 90 4.398 3.759 -0.507 - 3TET C46 91 4.304 3.826 -0.299 - 3TET C47 92 4.189 3.812 -0.221 - 3TET C48 93 4.190 3.849 -0.088 - 3TET C49 94 4.302 3.916 -0.036 - 3TET C50 95 4.318 3.961 0.104 - 3TET C51 96 4.304 3.880 0.221 - 3TET C52 97 4.333 3.938 0.351 - 3TET C53 98 4.369 4.073 0.369 - 3TET O6 99 4.387 4.121 0.495 - 3TET C54 100 4.381 4.263 0.514 - 3TET C55 101 4.372 4.149 0.253 - 3TET C56 102 4.349 4.096 0.128 - 3TET C57 103 4.266 3.735 0.203 - 3TET C58 104 4.359 3.648 0.153 - 3TET C59 105 4.332 3.510 0.138 - 3TET C60 106 4.206 3.460 0.171 - 3TET C61 107 4.101 3.552 0.205 - 3TET C62 108 4.141 3.685 0.224 - 3TET C63 109 3.958 3.505 0.229 - 3TET N3 110 3.862 3.582 0.155 - 3TET C64 111 3.931 3.518 0.379 - 3TET C65 112 4.411 3.943 -0.121 - 3TET C66 113 4.411 3.891 -0.253 - 3TET H39 114 4.097 3.765 -0.256 - 3TET H40 115 4.106 3.821 -0.026 - 3TET H41 116 4.330 3.872 0.437 - 3TET H42 117 4.295 4.308 0.465 - 3TET H43 118 4.470 4.312 0.472 - 3TET H44 119 4.387 4.275 0.623 - 3TET H45 120 4.390 4.257 0.252 - 3TET H46 121 4.349 4.159 0.040 - 3TET H47 122 4.462 3.678 0.134 - 3TET H48 123 4.410 3.446 0.097 - 3TET H49 124 4.180 3.356 0.159 - 3TET H50 125 4.073 3.758 0.267 - 3TET H51 126 3.951 3.400 0.198 - 3TET H52 127 3.863 3.685 0.160 - 3TET H53 128 4.008 3.472 0.442 - 3TET H54 129 3.836 3.469 0.402 - 3TET H55 130 3.913 3.622 0.408 - 3TET H56 131 4.503 3.997 -0.100 - 3TET H57 132 4.504 3.889 -0.308 - 4TET C67 133 3.769 3.544 0.058 - 4TET O7 134 3.737 3.426 0.059 - 4TET C68 135 3.713 3.645 -0.028 - 4TET C69 136 3.772 3.773 -0.052 - 4TET C70 137 3.697 3.867 -0.123 - 4TET C71 138 3.582 3.830 -0.194 - 4TET C72 139 3.519 3.930 -0.282 - 4TET C73 140 3.500 4.069 -0.248 - 4TET C74 141 3.455 4.157 -0.350 - 4TET C75 142 3.418 4.116 -0.475 - 4TET O8 143 3.374 4.212 -0.560 - 4TET C76 144 3.381 4.182 -0.697 - 4TET C77 145 3.432 3.979 -0.503 - 4TET C78 146 3.480 3.879 -0.411 - 4TET C79 147 3.541 4.121 -0.120 - 4TET C80 148 3.614 4.238 -0.123 - 4TET C81 149 3.654 4.301 0.001 - 4TET C82 150 3.621 4.235 0.122 - 4TET C83 151 3.549 4.117 0.123 - 4TET C84 152 3.506 4.063 0.002 - 4TET C85 153 3.529 4.052 0.254 - 4TET N4 154 3.625 3.948 0.257 - 4TET C86 155 3.392 4.005 0.274 - 4TET C87 156 3.536 3.703 -0.178 - 4TET C88 157 3.594 3.612 -0.093 - 4TET H58 158 3.870 3.793 -0.010 - 4TET H59 159 3.739 3.966 -0.137 - 4TET H60 160 3.443 4.262 -0.325 - 4TET H61 161 3.472 4.130 -0.726 - 4TET H62 162 3.367 4.266 -0.766 - 4TET H63 163 3.311 4.106 -0.735 - 4TET H64 164 3.412 3.941 -0.603 - 4TET H65 165 3.500 3.778 -0.446 - 4TET H66 166 3.642 4.289 -0.215 - 4TET H67 167 3.717 4.389 0.006 - 4TET H68 168 3.643 4.283 0.217 - 4TET H69 169 3.464 3.964 -0.003 - 4TET H70 170 3.546 4.124 0.334 - 4TET H71 171 3.621 3.880 0.181 - 4TET H72 172 3.362 3.925 0.208 - 4TET H73 173 3.318 4.085 0.278 - 4TET H74 174 3.384 3.957 0.373 - 4TET H75 175 3.445 3.677 -0.231 - 4TET H76 176 3.540 3.520 -0.074 - 5CAP C89 177 3.754 2.949 0.877 - 5CAP O9 178 3.829 2.955 0.756 - 5CAP H77 179 3.727 2.844 0.892 - 5CAP H78 180 3.669 3.016 0.871 - 5CAP H79 181 3.816 2.977 0.963 - 6CAP C90 182 3.873 4.199 0.555 - 6CAP C91 183 3.909 4.090 0.454 - 6CAP C92 184 3.953 3.957 0.523 - 6CAP C93 185 4.010 4.141 0.352 - 6CAP O10 186 3.783 4.069 0.391 - 6CAP C94 187 3.753 3.964 0.309 - 6CAP O11 188 3.827 3.874 0.267 - 6CAP H80 189 3.787 4.167 0.612 - 6CAP H81 190 3.854 4.290 0.497 - 6CAP H82 191 3.955 4.210 0.627 - 6CAP H83 192 4.009 3.983 0.614 - 6CAP H84 193 4.009 3.893 0.456 - 6CAP H85 194 3.868 3.904 0.568 - 6CAP H86 195 3.967 4.219 0.289 - 6CAP H87 196 4.098 4.184 0.403 - 6CAP H88 197 4.048 4.057 0.293 - 4.32107 4.32107 4.32107 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230200.0 - 197 - 1TET C1 1 3.786 3.073 0.679 - 1TET O1 2 3.783 3.159 0.769 - 1TET C2 3 3.886 3.079 0.571 - 1TET C3 4 3.906 2.964 0.491 - 1TET C4 5 4.006 2.973 0.395 - 1TET C5 6 4.084 3.090 0.375 - 1TET C6 7 4.185 3.093 0.270 - 1TET C7 8 4.158 3.057 0.127 - 1TET C8 9 4.260 3.079 0.033 - 1TET C9 10 4.389 3.114 0.073 - 1TET O2 11 4.477 3.134 -0.030 - 1TET C10 12 4.617 3.128 -0.010 - 1TET C11 13 4.407 3.146 0.208 - 1TET C12 14 4.310 3.133 0.303 - 1TET C13 15 4.025 3.014 0.071 - 1TET C14 16 4.017 2.885 0.018 - 1TET C15 17 3.890 2.837 -0.007 - 1TET C16 18 3.777 2.913 0.008 - 1TET C17 19 3.788 3.049 0.052 - 1TET C18 20 3.913 3.097 0.081 - 1TET C19 21 3.665 3.132 0.046 - 1TET N1 22 3.665 3.213 -0.073 - 1TET C20 23 3.648 3.224 0.168 - 1TET C21 24 4.071 3.197 0.466 - 1TET C22 25 3.971 3.194 0.561 - 1TET H1 26 3.837 2.882 0.506 - 1TET H2 27 4.021 2.883 0.337 - 1TET H3 28 4.239 3.060 -0.072 - 1TET H4 29 4.666 3.082 -0.096 - 1TET H5 30 4.638 3.066 0.079 - 1TET H6 31 4.662 3.227 0.005 - 1TET H7 32 4.507 3.170 0.243 - 1TET H8 33 4.335 3.159 0.406 - 1TET H9 34 4.100 2.816 0.010 - 1TET H10 35 3.871 2.736 -0.045 - 1TET H11 36 3.681 2.869 -0.018 - 1TET H12 37 3.918 3.200 0.116 - 1TET H13 38 3.580 3.064 0.055 - 1TET H14 39 3.723 3.298 -0.068 - 1TET H15 40 3.575 3.303 0.154 - 1TET H16 41 3.742 3.270 0.202 - 1TET H17 42 3.614 3.156 0.247 - 1TET H18 43 4.135 3.283 0.453 - 1TET H19 44 3.966 3.273 0.636 - 2TET C23 45 3.610 3.170 -0.192 - 2TET O3 46 3.534 3.074 -0.192 - 2TET C24 47 3.623 3.252 -0.313 - 2TET C25 48 3.710 3.360 -0.317 - 2TET C26 49 3.716 3.440 -0.434 - 2TET C27 50 3.644 3.408 -0.550 - 2TET C28 51 3.651 3.495 -0.665 - 2TET C29 52 3.776 3.521 -0.731 - 2TET C30 53 3.773 3.617 -0.837 - 2TET C31 54 3.657 3.676 -0.884 - 2TET O4 55 3.648 3.768 -0.989 - 2TET C32 56 3.753 3.864 -1.008 - 2TET C33 57 3.540 3.640 -0.820 - 2TET C34 58 3.534 3.551 -0.714 - 2TET C35 59 3.903 3.455 -0.703 - 2TET C36 60 3.915 3.314 -0.671 - 2TET C37 61 4.041 3.259 -0.632 - 2TET C38 62 4.153 3.339 -0.635 - 2TET C39 63 4.145 3.479 -0.663 - 2TET C40 64 4.021 3.540 -0.695 - 2TET C41 65 4.281 3.555 -0.660 - 2TET N2 66 4.285 3.645 -0.553 - 2TET C42 67 4.313 3.630 -0.787 - 2TET C43 68 3.562 3.297 -0.546 - 2TET C44 69 3.559 3.217 -0.430 - 2TET H20 70 3.768 3.386 -0.229 - 2TET H21 71 3.774 3.532 -0.438 - 2TET H22 72 3.866 3.633 -0.890 - 2TET H23 73 3.737 3.921 -1.100 - 2TET H24 74 3.854 3.823 -1.021 - 2TET H25 75 3.767 3.937 -0.927 - 2TET H26 76 3.447 3.684 -0.856 - 2TET H27 77 3.437 3.548 -0.666 - 2TET H28 78 3.827 3.251 -0.663 - 2TET H29 79 4.045 3.151 -0.613 - 2TET H30 80 4.250 3.293 -0.619 - 2TET H31 81 4.016 3.646 -0.717 - 2TET H32 82 4.361 3.480 -0.650 - 2TET H33 83 4.199 3.685 -0.517 - 2TET H34 84 4.413 3.673 -0.777 - 2TET H35 85 4.244 3.711 -0.810 - 2TET H36 86 4.329 3.562 -0.872 - 2TET H37 87 3.500 3.265 -0.630 - 2TET H38 88 3.487 3.135 -0.425 - 3TET C45 89 4.397 3.660 -0.476 - 3TET O5 90 4.499 3.606 -0.510 - 3TET C46 91 4.395 3.743 -0.354 - 3TET C47 92 4.279 3.797 -0.301 - 3TET C48 93 4.272 3.868 -0.182 - 3TET C49 94 4.392 3.889 -0.112 - 3TET C50 95 4.379 3.956 0.018 - 3TET C51 96 4.325 3.890 0.134 - 3TET C52 97 4.311 3.966 0.253 - 3TET C53 98 4.342 4.100 0.257 - 3TET O6 99 4.350 4.158 0.379 - 3TET C54 100 4.407 4.294 0.386 - 3TET C55 101 4.399 4.160 0.145 - 3TET C56 102 4.422 4.087 0.027 - 3TET C57 103 4.290 3.748 0.138 - 3TET C58 104 4.370 3.651 0.092 - 3TET C59 105 4.328 3.512 0.096 - 3TET C60 106 4.199 3.478 0.139 - 3TET C61 107 4.115 3.579 0.184 - 3TET C62 108 4.162 3.714 0.187 - 3TET C63 109 3.977 3.542 0.235 - 3TET N3 110 3.881 3.623 0.167 - 3TET C64 111 3.971 3.557 0.385 - 3TET C65 112 4.515 3.849 -0.168 - 3TET C66 113 4.513 3.777 -0.288 - 3TET H39 114 4.183 3.788 -0.353 - 3TET H40 115 4.174 3.901 -0.147 - 3TET H41 116 4.290 3.919 0.348 - 3TET H42 117 4.338 4.373 0.351 - 3TET H43 118 4.508 4.302 0.345 - 3TET H44 119 4.406 4.313 0.494 - 3TET H45 120 4.426 4.264 0.136 - 3TET H46 121 4.474 4.130 -0.058 - 3TET H47 122 4.474 3.664 0.062 - 3TET H48 123 4.399 3.435 0.066 - 3TET H49 124 4.172 3.373 0.147 - 3TET H50 125 4.090 3.786 0.225 - 3TET H51 126 3.959 3.436 0.218 - 3TET H52 127 3.869 3.722 0.191 - 3TET H53 128 4.054 3.501 0.430 - 3TET H54 129 3.875 3.521 0.425 - 3TET H55 130 3.975 3.664 0.409 - 3TET H56 131 4.603 3.854 -0.105 - 3TET H57 132 4.611 3.748 -0.326 - 4TET C67 133 3.809 3.587 0.055 - 4TET O7 134 3.823 3.473 0.015 - 4TET C68 135 3.718 3.687 0.000 - 4TET C69 136 3.738 3.829 0.011 - 4TET C70 137 3.643 3.911 -0.043 - 4TET C71 138 3.523 3.861 -0.100 - 4TET C72 139 3.410 3.949 -0.142 - 4TET C73 140 3.372 4.072 -0.090 - 4TET C74 141 3.254 4.137 -0.139 - 4TET C75 142 3.186 4.093 -0.255 - 4TET O8 143 3.083 4.174 -0.301 - 4TET C76 144 2.962 4.117 -0.358 - 4TET C77 145 3.233 3.981 -0.316 - 4TET C78 146 3.343 3.917 -0.261 - 4TET C79 147 3.426 4.127 0.037 - 4TET C80 148 3.456 4.261 0.051 - 4TET C81 149 3.521 4.306 0.168 - 4TET C82 150 3.548 4.225 0.274 - 4TET C83 151 3.507 4.089 0.269 - 4TET C84 152 3.447 4.045 0.148 - 4TET C85 153 3.530 3.997 0.381 - 4TET N4 154 3.638 3.909 0.335 - 4TET C86 155 3.413 3.906 0.420 - 4TET C87 156 3.506 3.727 -0.117 - 4TET C88 157 3.605 3.641 -0.066 - 4TET H58 158 3.833 3.871 0.042 - 4TET H59 159 3.659 4.018 -0.031 - 4TET H60 160 3.226 4.230 -0.092 - 4TET H61 161 2.902 4.067 -0.283 - 4TET H62 162 2.985 4.047 -0.439 - 4TET H63 163 2.895 4.192 -0.398 - 4TET H64 164 3.192 3.943 -0.410 - 4TET H65 165 3.382 3.833 -0.319 - 4TET H66 166 3.449 4.319 -0.041 - 4TET H67 167 3.570 4.404 0.164 - 4TET H68 168 3.611 4.252 0.357 - 4TET H69 169 3.419 3.941 0.144 - 4TET H70 170 3.555 4.052 0.472 - 4TET H71 171 3.618 3.845 0.259 - 4TET H72 172 3.438 3.854 0.513 - 4TET H73 173 3.384 3.831 0.346 - 4TET H74 174 3.329 3.974 0.441 - 4TET H75 175 3.425 3.674 -0.167 - 4TET H76 176 3.597 3.534 -0.085 - 5CAP C89 177 3.625 2.931 0.797 - 5CAP O9 178 3.709 2.959 0.682 - 5CAP H77 179 3.547 2.863 0.761 - 5CAP H78 180 3.579 3.023 0.836 - 5CAP H79 181 3.693 2.882 0.867 - 6CAP C90 182 4.020 3.959 0.526 - 6CAP C91 183 3.927 4.078 0.474 - 6CAP C92 184 3.980 4.153 0.353 - 6CAP C93 185 3.926 4.180 0.584 - 6CAP O10 186 3.793 4.036 0.454 - 6CAP C94 187 3.765 3.939 0.358 - 6CAP O11 188 3.846 3.873 0.298 - 6CAP H80 189 4.116 3.990 0.567 - 6CAP H81 190 4.045 3.890 0.445 - 6CAP H82 191 3.965 3.900 0.599 - 6CAP H83 192 3.906 4.224 0.311 - 6CAP H84 193 3.997 4.081 0.273 - 6CAP H85 194 4.073 4.204 0.379 - 6CAP H86 195 4.028 4.207 0.612 - 6CAP H87 196 3.879 4.272 0.549 - 6CAP H88 197 3.881 4.135 0.672 - 4.33421 4.33421 4.33421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230400.0 - 197 - 1TET C1 1 3.898 2.998 0.737 - 1TET O1 2 3.881 3.091 0.811 - 1TET C2 3 3.979 3.023 0.610 - 1TET C3 4 4.007 2.918 0.521 - 1TET C4 5 4.091 2.941 0.413 - 1TET C5 6 4.146 3.070 0.389 - 1TET C6 7 4.235 3.090 0.281 - 1TET C7 8 4.208 3.048 0.154 - 1TET C8 9 4.301 3.061 0.052 - 1TET C9 10 4.424 3.128 0.072 - 1TET O2 11 4.519 3.153 -0.027 - 1TET C10 12 4.490 3.118 -0.166 - 1TET C11 13 4.450 3.177 0.200 - 1TET C12 14 4.356 3.151 0.303 - 1TET C13 15 4.085 2.985 0.111 - 1TET C14 16 4.079 2.844 0.083 - 1TET C15 17 3.952 2.793 0.041 - 1TET C16 18 3.836 2.860 0.056 - 1TET C17 19 3.838 2.996 0.097 - 1TET C18 20 3.968 3.053 0.119 - 1TET C19 21 3.714 3.077 0.111 - 1TET N1 22 3.692 3.175 -0.001 - 1TET C20 23 3.708 3.154 0.244 - 1TET C21 24 4.116 3.177 0.475 - 1TET C22 25 4.040 3.148 0.584 - 1TET H1 26 3.968 2.819 0.536 - 1TET H2 27 4.127 2.861 0.349 - 1TET H3 28 4.277 3.029 -0.048 - 1TET H4 29 4.400 3.171 -0.201 - 1TET H5 30 4.484 3.010 -0.177 - 1TET H6 31 4.568 3.143 -0.239 - 1TET H7 32 4.541 3.228 0.226 - 1TET H8 33 4.380 3.185 0.404 - 1TET H9 34 4.167 2.782 0.087 - 1TET H10 35 3.936 2.692 0.003 - 1TET H11 36 3.743 2.814 0.026 - 1TET H12 37 3.975 3.160 0.143 - 1TET H13 38 3.628 3.010 0.120 - 1TET H14 39 3.719 3.272 0.009 - 1TET H15 40 3.773 3.241 0.235 - 1TET H16 41 3.728 3.090 0.330 - 1TET H17 42 3.606 3.188 0.267 - 1TET H18 43 4.147 3.279 0.458 - 1TET H19 44 4.013 3.234 0.646 - 2TET C23 45 3.618 3.145 -0.113 - 2TET O3 46 3.566 3.034 -0.111 - 2TET C24 47 3.601 3.240 -0.225 - 2TET C25 48 3.676 3.358 -0.234 - 2TET C26 49 3.653 3.448 -0.344 - 2TET C27 50 3.559 3.416 -0.446 - 2TET C28 51 3.542 3.501 -0.570 - 2TET C29 52 3.649 3.556 -0.651 - 2TET C30 53 3.614 3.647 -0.761 - 2TET C31 54 3.484 3.690 -0.783 - 2TET O4 55 3.472 3.785 -0.882 - 2TET C32 56 3.337 3.787 -0.933 - 2TET C33 57 3.381 3.636 -0.703 - 2TET C34 58 3.411 3.541 -0.605 - 2TET C35 59 3.792 3.509 -0.641 - 2TET C36 60 3.830 3.377 -0.626 - 2TET C37 61 3.963 3.335 -0.625 - 2TET C38 62 4.061 3.435 -0.629 - 2TET C39 63 4.028 3.573 -0.651 - 2TET C40 64 3.893 3.605 -0.659 - 2TET C41 65 4.145 3.675 -0.651 - 2TET N2 66 4.165 3.722 -0.515 - 2TET C42 67 4.123 3.795 -0.744 - 2TET C43 68 3.476 3.306 -0.426 - 2TET C44 69 3.497 3.219 -0.318 - 2TET H20 70 3.754 3.375 -0.162 - 2TET H21 71 3.710 3.540 -0.349 - 2TET H22 72 3.696 3.682 -0.824 - 2TET H23 73 3.328 3.849 -1.023 - 2TET H24 74 3.261 3.825 -0.866 - 2TET H25 75 3.312 3.683 -0.958 - 2TET H26 76 3.281 3.671 -0.724 - 2TET H27 77 3.328 3.514 -0.540 - 2TET H28 78 3.755 3.298 -0.619 - 2TET H29 79 3.991 3.230 -0.609 - 2TET H30 80 4.167 3.423 -0.621 - 2TET H31 81 3.870 3.709 -0.675 - 2TET H32 82 4.235 3.623 -0.684 - 2TET H33 83 4.095 3.704 -0.444 - 2TET H34 84 4.207 3.865 -0.746 - 2TET H35 85 4.041 3.856 -0.705 - 2TET H36 86 4.101 3.772 -0.849 - 2TET H37 87 3.402 3.282 -0.503 - 2TET H38 88 3.434 3.130 -0.311 - 3TET C45 89 4.291 3.769 -0.468 - 3TET O5 90 4.374 3.790 -0.554 - 3TET C46 91 4.311 3.815 -0.328 - 3TET C47 92 4.202 3.829 -0.243 - 3TET C48 93 4.216 3.882 -0.113 - 3TET C49 94 4.342 3.909 -0.063 - 3TET C50 95 4.350 3.962 0.082 - 3TET C51 96 4.314 3.889 0.199 - 3TET C52 97 4.314 3.949 0.326 - 3TET C53 98 4.354 4.082 0.341 - 3TET O6 99 4.359 4.134 0.466 - 3TET C54 100 4.435 4.253 0.492 - 3TET C55 101 4.392 4.157 0.222 - 3TET C56 102 4.398 4.094 0.100 - 3TET C57 103 4.273 3.747 0.188 - 3TET C58 104 4.363 3.650 0.129 - 3TET C59 105 4.328 3.513 0.131 - 3TET C60 106 4.203 3.473 0.179 - 3TET C61 107 4.112 3.563 0.234 - 3TET C62 108 4.151 3.697 0.247 - 3TET C63 109 3.971 3.518 0.268 - 3TET N3 110 3.879 3.604 0.196 - 3TET C64 111 3.937 3.545 0.416 - 3TET C65 112 4.452 3.887 -0.148 - 3TET C66 113 4.440 3.839 -0.277 - 3TET H39 114 4.098 3.819 -0.274 - 3TET H40 115 4.120 3.891 -0.062 - 3TET H41 116 4.291 3.898 0.419 - 3TET H42 117 4.528 4.249 0.434 - 3TET H43 118 4.459 4.267 0.598 - 3TET H44 119 4.373 4.338 0.462 - 3TET H45 120 4.415 4.263 0.225 - 3TET H46 121 4.429 4.148 0.011 - 3TET H47 122 4.463 3.680 0.102 - 3TET H48 123 4.398 3.439 0.100 - 3TET H49 124 4.178 3.371 0.154 - 3TET H50 125 4.084 3.769 0.294 - 3TET H51 126 3.964 3.411 0.243 - 3TET H52 127 3.866 3.701 0.225 - 3TET H53 128 3.839 3.503 0.441 - 3TET H54 129 3.937 3.652 0.440 - 3TET H55 130 4.006 3.493 0.482 - 3TET H56 131 4.551 3.893 -0.106 - 3TET H57 132 4.524 3.822 -0.344 - 4TET C67 133 3.795 3.567 0.092 - 4TET O7 134 3.762 3.448 0.084 - 4TET C68 135 3.729 3.670 0.001 - 4TET C69 136 3.791 3.785 -0.036 - 4TET C70 137 3.739 3.873 -0.127 - 4TET C71 138 3.622 3.844 -0.195 - 4TET C72 139 3.563 3.932 -0.300 - 4TET C73 140 3.550 4.073 -0.296 - 4TET C74 141 3.511 4.147 -0.412 - 4TET C75 142 3.481 4.090 -0.531 - 4TET O8 143 3.445 4.166 -0.642 - 4TET C76 144 3.454 4.106 -0.769 - 4TET C77 145 3.479 3.948 -0.529 - 4TET C78 146 3.518 3.868 -0.419 - 4TET C79 147 3.584 4.150 -0.168 - 4TET C80 148 3.649 4.274 -0.186 - 4TET C81 149 3.695 4.344 -0.072 - 4TET C82 150 3.670 4.294 0.056 - 4TET C83 151 3.601 4.177 0.071 - 4TET C84 152 3.553 4.102 -0.039 - 4TET C85 153 3.583 4.121 0.211 - 4TET N4 154 3.659 3.991 0.226 - 4TET C86 155 3.432 4.100 0.237 - 4TET C87 156 3.554 3.727 -0.162 - 4TET C88 157 3.611 3.644 -0.060 - 4TET H58 158 3.887 3.821 0.003 - 4TET H59 159 3.795 3.963 -0.152 - 4TET H60 160 3.494 4.254 -0.401 - 4TET H61 161 3.378 4.027 -0.773 - 4TET H62 162 3.558 4.074 -0.779 - 4TET H63 163 3.431 4.180 -0.846 - 4TET H64 164 3.449 3.895 -0.619 - 4TET H65 165 3.524 3.760 -0.423 - 4TET H66 166 3.669 4.323 -0.281 - 4TET H67 167 3.755 4.434 -0.084 - 4TET H68 168 3.687 4.356 0.143 - 4TET H69 169 3.487 4.016 -0.035 - 4TET H70 170 3.617 4.195 0.284 - 4TET H71 171 3.697 3.945 0.143 - 4TET H72 172 3.378 4.185 0.196 - 4TET H73 173 3.414 4.116 0.344 - 4TET H74 174 3.393 4.006 0.197 - 4TET H75 175 3.460 3.707 -0.212 - 4TET H76 176 3.555 3.556 -0.030 - 5CAP C89 177 3.802 2.835 0.883 - 5CAP O9 178 3.839 2.875 0.748 - 5CAP H77 179 3.736 2.914 0.922 - 5CAP H78 180 3.892 2.814 0.941 - 5CAP H79 181 3.749 2.740 0.876 - 6CAP C90 182 3.781 3.889 0.639 - 6CAP C91 183 3.820 4.006 0.559 - 6CAP C92 184 3.971 3.990 0.507 - 6CAP C93 185 3.808 4.124 0.652 - 6CAP O10 186 3.722 4.032 0.450 - 6CAP C94 187 3.728 3.952 0.340 - 6CAP O11 188 3.781 3.848 0.331 - 6CAP H80 189 3.789 3.791 0.589 - 6CAP H81 190 3.675 3.897 0.667 - 6CAP H82 191 3.841 3.889 0.730 - 6CAP H83 192 4.041 4.016 0.588 - 6CAP H84 193 3.992 4.052 0.419 - 6CAP H85 194 3.993 3.891 0.469 - 6CAP H86 195 3.893 4.132 0.722 - 6CAP H87 196 3.802 4.210 0.584 - 6CAP H88 197 3.715 4.120 0.709 - 4.31306 4.31306 4.31306 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230600.0 - 197 - 1TET C1 1 4.217 2.509 0.029 - 1TET O1 2 4.274 2.413 0.083 - 1TET C2 3 4.220 2.639 0.098 - 1TET C3 4 4.287 2.653 0.220 - 1TET C4 5 4.280 2.774 0.291 - 1TET C5 6 4.208 2.884 0.237 - 1TET C6 7 4.200 3.013 0.304 - 1TET C7 8 4.080 3.088 0.337 - 1TET C8 9 4.098 3.216 0.395 - 1TET C9 10 4.220 3.266 0.437 - 1TET O2 11 4.207 3.393 0.485 - 1TET C10 12 4.325 3.472 0.507 - 1TET C11 13 4.337 3.186 0.417 - 1TET C12 14 4.325 3.060 0.353 - 1TET C13 15 3.947 3.042 0.300 - 1TET C14 16 3.913 2.911 0.309 - 1TET C15 17 3.790 2.870 0.276 - 1TET C16 18 3.689 2.958 0.235 - 1TET C17 19 3.715 3.096 0.231 - 1TET C18 20 3.850 3.134 0.261 - 1TET C19 21 3.602 3.199 0.192 - 1TET N1 22 3.634 3.253 0.062 - 1TET C20 23 3.594 3.298 0.301 - 1TET C21 24 4.142 2.867 0.112 - 1TET C22 25 4.148 2.749 0.042 - 1TET H1 26 4.343 2.567 0.254 - 1TET H2 27 4.323 2.787 0.390 - 1TET H3 28 4.013 3.283 0.408 - 1TET H4 29 4.298 3.577 0.522 - 1TET H5 30 4.397 3.465 0.425 - 1TET H6 31 4.369 3.435 0.601 - 1TET H7 32 4.437 3.226 0.431 - 1TET H8 33 4.414 3.006 0.322 - 1TET H9 34 3.989 2.840 0.338 - 1TET H10 35 3.770 2.763 0.282 - 1TET H11 36 3.591 2.919 0.211 - 1TET H12 37 3.861 3.243 0.262 - 1TET H13 38 3.508 3.143 0.186 - 1TET H14 39 3.697 3.334 0.059 - 1TET H15 40 3.502 3.357 0.302 - 1TET H16 41 3.670 3.375 0.296 - 1TET H17 42 3.607 3.251 0.399 - 1TET H18 43 4.089 2.957 0.080 - 1TET H19 44 4.091 2.735 -0.050 - 2TET C23 45 3.551 3.237 -0.048 - 2TET O3 46 3.458 3.153 -0.044 - 2TET C24 47 3.566 3.316 -0.172 - 2TET C25 48 3.684 3.389 -0.203 - 2TET C26 49 3.689 3.474 -0.318 - 2TET C27 50 3.594 3.464 -0.419 - 2TET C28 51 3.597 3.548 -0.547 - 2TET C29 52 3.707 3.544 -0.635 - 2TET C30 53 3.698 3.616 -0.754 - 2TET C31 54 3.588 3.708 -0.784 - 2TET O4 55 3.580 3.789 -0.892 - 2TET C32 56 3.678 3.797 -0.993 - 2TET C33 57 3.482 3.708 -0.694 - 2TET C34 58 3.486 3.633 -0.576 - 2TET C35 59 3.821 3.457 -0.612 - 2TET C36 60 3.801 3.321 -0.574 - 2TET C37 61 3.918 3.245 -0.557 - 2TET C38 62 4.045 3.305 -0.579 - 2TET C39 63 4.058 3.437 -0.616 - 2TET C40 64 3.943 3.511 -0.634 - 2TET C41 65 4.195 3.492 -0.621 - 2TET N2 66 4.196 3.590 -0.505 - 2TET C42 67 4.222 3.576 -0.750 - 2TET C43 68 3.476 3.388 -0.391 - 2TET C44 69 3.467 3.313 -0.272 - 2TET H20 70 3.769 3.390 -0.137 - 2TET H21 71 3.775 3.534 -0.341 - 2TET H22 72 3.786 3.605 -0.817 - 2TET H23 73 3.699 3.693 -1.020 - 2TET H24 74 3.773 3.840 -0.962 - 2TET H25 75 3.637 3.853 -1.077 - 2TET H26 76 3.398 3.773 -0.711 - 2TET H27 77 3.403 3.635 -0.506 - 2TET H28 78 3.699 3.288 -0.562 - 2TET H29 79 3.917 3.139 -0.533 - 2TET H30 80 4.134 3.249 -0.554 - 2TET H31 81 3.947 3.615 -0.664 - 2TET H32 82 4.269 3.415 -0.602 - 2TET H33 83 4.111 3.595 -0.449 - 2TET H34 84 4.307 3.642 -0.730 - 2TET H35 85 4.136 3.636 -0.781 - 2TET H36 86 4.256 3.518 -0.836 - 2TET H37 87 3.394 3.376 -0.462 - 2TET H38 88 3.376 3.253 -0.265 - 3TET C45 89 4.312 3.641 -0.452 - 3TET O5 90 4.411 3.625 -0.514 - 3TET C46 91 4.308 3.724 -0.325 - 3TET C47 92 4.196 3.738 -0.242 - 3TET C48 93 4.209 3.804 -0.122 - 3TET C49 94 4.324 3.874 -0.087 - 3TET C50 95 4.334 3.962 0.031 - 3TET C51 96 4.305 3.919 0.158 - 3TET C52 97 4.298 4.010 0.264 - 3TET C53 98 4.335 4.141 0.245 - 3TET O6 99 4.331 4.222 0.363 - 3TET C54 100 4.406 4.337 0.375 - 3TET C55 101 4.372 4.190 0.124 - 3TET C56 102 4.367 4.096 0.013 - 3TET C57 103 4.271 3.779 0.189 - 3TET C58 104 4.350 3.674 0.143 - 3TET C59 105 4.310 3.542 0.146 - 3TET C60 106 4.182 3.517 0.202 - 3TET C61 107 4.105 3.614 0.264 - 3TET C62 108 4.152 3.747 0.258 - 3TET C63 109 3.974 3.574 0.334 - 3TET N3 110 3.870 3.637 0.256 - 3TET C64 111 3.967 3.624 0.477 - 3TET C65 112 4.437 3.865 -0.173 - 3TET C66 113 4.424 3.791 -0.291 - 3TET H39 114 4.100 3.695 -0.268 - 3TET H40 115 4.128 3.808 -0.051 - 3TET H41 116 4.266 3.981 0.364 - 3TET H42 117 4.396 4.379 0.476 - 3TET H43 118 4.368 4.415 0.307 - 3TET H44 119 4.513 4.333 0.355 - 3TET H45 120 4.402 4.294 0.109 - 3TET H46 121 4.383 4.141 -0.085 - 3TET H47 122 4.447 3.688 0.093 - 3TET H48 123 4.367 3.470 0.090 - 3TET H49 124 4.151 3.414 0.209 - 3TET H50 125 4.088 3.822 0.304 - 3TET H51 126 3.947 3.467 0.335 - 3TET H52 127 3.849 3.732 0.291 - 3TET H53 128 4.048 3.582 0.537 - 3TET H54 129 3.869 3.596 0.516 - 3TET H55 130 3.970 3.733 0.485 - 3TET H56 131 4.531 3.916 -0.155 - 3TET H57 132 4.514 3.781 -0.350 - 4TET C67 133 3.794 3.592 0.155 - 4TET O7 134 3.815 3.483 0.106 - 4TET C68 135 3.716 3.683 0.069 - 4TET C69 136 3.593 3.639 0.014 - 4TET C70 137 3.523 3.719 -0.078 - 4TET C71 138 3.570 3.848 -0.113 - 4TET C72 139 3.508 3.934 -0.208 - 4TET C73 140 3.490 4.071 -0.181 - 4TET C74 141 3.419 4.150 -0.280 - 4TET C75 142 3.375 4.095 -0.402 - 4TET O8 143 3.309 4.167 -0.502 - 4TET C76 144 3.312 4.309 -0.504 - 4TET C77 145 3.392 3.960 -0.419 - 4TET C78 146 3.454 3.876 -0.321 - 4TET C79 147 3.513 4.150 -0.059 - 4TET C80 148 3.560 4.279 -0.060 - 4TET C81 149 3.580 4.350 0.056 - 4TET C82 150 3.565 4.286 0.179 - 4TET C83 151 3.508 4.165 0.185 - 4TET C84 152 3.484 4.094 0.069 - 4TET C85 153 3.489 4.102 0.321 - 4TET N4 154 3.578 3.984 0.332 - 4TET C86 155 3.340 4.074 0.345 - 4TET C87 156 3.694 3.887 -0.059 - 4TET C88 157 3.768 3.804 0.025 - 4TET H58 158 3.556 3.539 0.025 - 4TET H59 159 3.434 3.678 -0.126 - 4TET H60 160 3.402 4.256 -0.259 - 4TET H61 161 3.416 4.342 -0.506 - 4TET H62 162 3.258 4.344 -0.415 - 4TET H63 163 3.265 4.351 -0.593 - 4TET H64 164 3.347 3.914 -0.505 - 4TET H65 165 3.463 3.768 -0.328 - 4TET H66 166 3.602 4.327 -0.148 - 4TET H67 167 3.625 4.448 0.051 - 4TET H68 168 3.586 4.350 0.264 - 4TET H69 169 3.443 3.994 0.079 - 4TET H70 170 3.517 4.173 0.399 - 4TET H71 171 3.558 3.899 0.279 - 4TET H72 172 3.285 4.169 0.351 - 4TET H73 173 3.334 4.024 0.442 - 4TET H74 174 3.298 3.999 0.277 - 4TET H75 175 3.730 3.982 -0.097 - 4TET H76 176 3.872 3.824 0.047 - 5CAP C89 177 4.117 2.369 -0.140 - 5CAP O9 178 4.115 2.497 -0.068 - 5CAP H77 179 4.219 2.340 -0.169 - 5CAP H78 180 4.058 2.377 -0.233 - 5CAP H79 181 4.068 2.294 -0.077 - 6CAP C90 182 3.976 4.077 0.480 - 6CAP C91 183 3.908 4.149 0.370 - 6CAP C92 184 3.965 4.109 0.231 - 6CAP C93 185 3.911 4.291 0.395 - 6CAP O10 186 3.769 4.122 0.369 - 6CAP C94 187 3.714 4.001 0.344 - 6CAP O11 188 3.769 3.895 0.328 - 6CAP H80 189 3.928 4.105 0.574 - 6CAP H81 190 4.082 4.103 0.483 - 6CAP H82 191 3.963 3.969 0.471 - 6CAP H83 192 4.067 4.142 0.207 - 6CAP H84 193 3.902 4.152 0.152 - 6CAP H85 194 3.964 4.001 0.212 - 6CAP H86 195 4.010 4.335 0.415 - 6CAP H87 196 3.861 4.347 0.316 - 6CAP H88 197 3.857 4.316 0.487 - 4.32513 4.32513 4.32513 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 231200.0 - 197 - 1TET C1 1 3.887 3.058 0.709 - 1TET O1 2 3.889 3.157 0.784 - 1TET C2 3 3.969 3.069 0.578 - 1TET C3 4 3.988 2.960 0.499 - 1TET C4 5 4.058 2.963 0.381 - 1TET C5 6 4.120 3.079 0.344 - 1TET C6 7 4.211 3.084 0.227 - 1TET C7 8 4.183 3.047 0.100 - 1TET C8 9 4.282 3.047 -0.002 - 1TET C9 10 4.407 3.103 0.020 - 1TET O2 11 4.489 3.104 -0.092 - 1TET C10 12 4.604 3.189 -0.081 - 1TET C11 13 4.441 3.139 0.146 - 1TET C12 14 4.347 3.128 0.249 - 1TET C13 15 4.047 2.993 0.065 - 1TET C14 16 4.039 2.869 0.003 - 1TET C15 17 3.914 2.807 -0.025 - 1TET C16 18 3.794 2.879 -0.001 - 1TET C17 19 3.799 3.004 0.066 - 1TET C18 20 3.925 3.064 0.093 - 1TET C19 21 3.671 3.075 0.091 - 1TET N1 22 3.660 3.176 -0.015 - 1TET C20 23 3.671 3.149 0.225 - 1TET C21 24 4.115 3.193 0.427 - 1TET C22 25 4.030 3.188 0.539 - 1TET H1 26 3.948 2.861 0.522 - 1TET H2 27 4.069 2.874 0.321 - 1TET H3 28 4.251 3.026 -0.105 - 1TET H4 29 4.581 3.290 -0.044 - 1TET H5 30 4.655 3.191 -0.178 - 1TET H6 31 4.678 3.151 -0.010 - 1TET H7 32 4.539 3.178 0.172 - 1TET H8 33 4.362 3.174 0.346 - 1TET H9 34 4.136 2.824 -0.015 - 1TET H10 35 3.906 2.706 -0.064 - 1TET H11 36 3.695 2.839 -0.027 - 1TET H12 37 3.931 3.161 0.143 - 1TET H13 38 3.593 3.000 0.080 - 1TET H14 39 3.729 3.252 -0.015 - 1TET H15 40 3.688 3.073 0.302 - 1TET H16 41 3.573 3.194 0.243 - 1TET H17 42 3.743 3.229 0.241 - 1TET H18 43 4.173 3.278 0.391 - 1TET H19 44 4.013 3.276 0.600 - 2TET C23 45 3.585 3.154 -0.129 - 2TET O3 46 3.518 3.053 -0.132 - 2TET C24 47 3.594 3.236 -0.242 - 2TET C25 48 3.698 3.326 -0.263 - 2TET C26 49 3.701 3.413 -0.378 - 2TET C27 50 3.598 3.407 -0.473 - 2TET C28 51 3.593 3.501 -0.584 - 2TET C29 52 3.703 3.537 -0.667 - 2TET C30 53 3.682 3.634 -0.767 - 2TET C31 54 3.555 3.694 -0.792 - 2TET O4 55 3.547 3.788 -0.894 - 2TET C32 56 3.475 3.910 -0.857 - 2TET C33 57 3.449 3.654 -0.712 - 2TET C34 58 3.468 3.561 -0.609 - 2TET C35 59 3.832 3.479 -0.652 - 2TET C36 60 3.845 3.340 -0.635 - 2TET C37 61 3.971 3.281 -0.608 - 2TET C38 62 4.083 3.362 -0.604 - 2TET C39 63 4.074 3.504 -0.620 - 2TET C40 64 3.949 3.557 -0.637 - 2TET C41 65 4.199 3.600 -0.623 - 2TET N2 66 4.204 3.687 -0.510 - 2TET C42 67 4.208 3.672 -0.756 - 2TET C43 68 3.489 3.325 -0.443 - 2TET C44 69 3.482 3.240 -0.334 - 2TET H20 70 3.779 3.326 -0.191 - 2TET H21 71 3.787 3.479 -0.389 - 2TET H22 72 3.776 3.653 -0.818 - 2TET H23 73 3.493 3.991 -0.930 - 2TET H24 74 3.499 3.946 -0.757 - 2TET H25 75 3.368 3.897 -0.877 - 2TET H26 76 3.349 3.695 -0.723 - 2TET H27 77 3.386 3.534 -0.543 - 2TET H28 78 3.759 3.274 -0.643 - 2TET H29 79 3.978 3.173 -0.603 - 2TET H30 80 4.179 3.319 -0.583 - 2TET H31 81 3.938 3.663 -0.656 - 2TET H32 82 4.285 3.532 -0.618 - 2TET H33 83 4.117 3.685 -0.456 - 2TET H34 84 4.125 3.744 -0.756 - 2TET H35 85 4.194 3.604 -0.841 - 2TET H36 86 4.303 3.725 -0.754 - 2TET H37 87 3.406 3.328 -0.513 - 2TET H38 88 3.393 3.181 -0.311 - 3TET C45 89 4.323 3.725 -0.442 - 3TET O5 90 4.428 3.686 -0.495 - 3TET C46 91 4.328 3.783 -0.305 - 3TET C47 92 4.213 3.792 -0.224 - 3TET C48 93 4.224 3.843 -0.097 - 3TET C49 94 4.348 3.885 -0.039 - 3TET C50 95 4.356 3.934 0.099 - 3TET C51 96 4.322 3.856 0.211 - 3TET C52 97 4.324 3.913 0.332 - 3TET C53 98 4.354 4.045 0.359 - 3TET O6 99 4.361 4.089 0.488 - 3TET C54 100 4.336 4.224 0.508 - 3TET C55 101 4.398 4.125 0.248 - 3TET C56 102 4.394 4.073 0.121 - 3TET C57 103 4.275 3.719 0.188 - 3TET C58 104 4.348 3.622 0.119 - 3TET C59 105 4.296 3.491 0.102 - 3TET C60 106 4.173 3.458 0.161 - 3TET C61 107 4.104 3.554 0.239 - 3TET C62 108 4.146 3.684 0.241 - 3TET C63 109 3.962 3.519 0.285 - 3TET N3 110 3.866 3.588 0.201 - 3TET C64 111 3.938 3.554 0.438 - 3TET C65 112 4.457 3.877 -0.121 - 3TET C66 113 4.451 3.818 -0.250 - 3TET H39 114 4.114 3.756 -0.251 - 3TET H40 115 4.137 3.847 -0.032 - 3TET H41 116 4.303 3.846 0.415 - 3TET H42 117 4.260 4.259 0.437 - 3TET H43 118 4.431 4.271 0.484 - 3TET H44 119 4.305 4.243 0.611 - 3TET H45 120 4.432 4.227 0.261 - 3TET H46 121 4.418 4.128 0.030 - 3TET H47 122 4.439 3.653 0.071 - 3TET H48 123 4.365 3.426 0.050 - 3TET H49 124 4.128 3.359 0.154 - 3TET H50 125 4.090 3.763 0.290 - 3TET H51 126 3.952 3.410 0.280 - 3TET H52 127 3.848 3.685 0.227 - 3TET H53 128 3.941 3.663 0.442 - 3TET H54 129 4.012 3.514 0.509 - 3TET H55 130 3.839 3.532 0.479 - 3TET H56 131 4.555 3.912 -0.089 - 3TET H57 132 4.540 3.808 -0.311 - 4TET C67 133 3.819 3.542 0.079 - 4TET O7 134 3.833 3.425 0.049 - 4TET C68 135 3.745 3.637 -0.003 - 4TET C69 136 3.774 3.773 -0.018 - 4TET C70 137 3.696 3.861 -0.093 - 4TET C71 138 3.579 3.820 -0.157 - 4TET C72 139 3.506 3.907 -0.249 - 4TET C73 140 3.470 4.045 -0.227 - 4TET C74 141 3.418 4.113 -0.339 - 4TET C75 142 3.387 4.049 -0.461 - 4TET O8 143 3.344 4.112 -0.572 - 4TET C76 144 3.348 4.254 -0.571 - 4TET C77 145 3.404 3.913 -0.470 - 4TET C78 146 3.460 3.845 -0.365 - 4TET C79 147 3.509 4.112 -0.104 - 4TET C80 148 3.561 4.243 -0.098 - 4TET C81 149 3.590 4.306 0.020 - 4TET C82 150 3.579 4.240 0.136 - 4TET C83 151 3.539 4.106 0.137 - 4TET C84 152 3.500 4.043 0.021 - 4TET C85 153 3.517 4.036 0.271 - 4TET N4 154 3.610 3.930 0.285 - 4TET C86 155 3.370 3.983 0.291 - 4TET C87 156 3.547 3.678 -0.150 - 4TET C88 157 3.624 3.594 -0.065 - 4TET H58 158 3.860 3.821 0.028 - 4TET H59 159 3.724 3.965 -0.100 - 4TET H60 160 3.393 4.218 -0.324 - 4TET H61 161 3.264 4.287 -0.510 - 4TET H62 162 3.342 4.288 -0.674 - 4TET H63 163 3.441 4.292 -0.528 - 4TET H64 164 3.395 3.862 -0.566 - 4TET H65 165 3.482 3.741 -0.386 - 4TET H66 166 3.584 4.299 -0.188 - 4TET H67 167 3.628 4.408 0.018 - 4TET H68 168 3.606 4.290 0.230 - 4TET H69 169 3.453 3.946 0.029 - 4TET H70 170 3.536 4.100 0.359 - 4TET H71 171 3.609 3.847 0.226 - 4TET H72 172 3.341 3.905 0.220 - 4TET H73 173 3.308 4.071 0.270 - 4TET H74 174 3.364 3.957 0.397 - 4TET H75 175 3.452 3.645 -0.190 - 4TET H76 176 3.595 3.492 -0.040 - 5CAP C89 177 3.781 2.934 0.879 - 5CAP O9 178 3.836 2.936 0.743 - 5CAP H77 179 3.866 2.933 0.949 - 5CAP H78 180 3.720 2.848 0.905 - 5CAP H79 181 3.725 3.026 0.899 - 6CAP C90 182 3.980 4.023 0.518 - 6CAP C91 183 3.900 4.106 0.419 - 6CAP C92 184 3.982 4.123 0.283 - 6CAP C93 185 3.890 4.250 0.467 - 6CAP O10 186 3.766 4.070 0.398 - 6CAP C94 187 3.734 3.958 0.327 - 6CAP O11 188 3.814 3.872 0.288 - 6CAP H80 189 3.982 3.920 0.481 - 6CAP H81 190 3.931 4.012 0.615 - 6CAP H82 191 4.079 4.064 0.536 - 6CAP H83 192 3.917 4.174 0.212 - 6CAP H84 193 4.010 4.024 0.248 - 6CAP H85 194 4.075 4.180 0.293 - 6CAP H86 195 3.985 4.304 0.467 - 6CAP H87 196 3.819 4.300 0.401 - 6CAP H88 197 3.848 4.245 0.568 - 4.31928 4.31928 4.31928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 231400.0 - 197 - 1TET C1 1 4.525 2.883 -0.070 - 1TET O1 2 4.502 2.897 -0.191 - 1TET C2 3 4.430 2.942 0.024 - 1TET C3 4 4.308 3.003 -0.016 - 1TET C4 5 4.218 3.047 0.077 - 1TET C5 6 4.240 3.044 0.215 - 1TET C6 7 4.148 3.103 0.317 - 1TET C7 8 4.006 3.103 0.307 - 1TET C8 9 3.936 3.164 0.409 - 1TET C9 10 4.000 3.226 0.514 - 1TET O2 11 3.935 3.301 0.601 - 1TET C10 12 3.796 3.260 0.637 - 1TET C11 13 4.133 3.228 0.520 - 1TET C12 14 4.206 3.163 0.427 - 1TET C13 15 3.927 3.033 0.201 - 1TET C14 16 3.967 2.903 0.159 - 1TET C15 17 3.892 2.833 0.068 - 1TET C16 18 3.773 2.892 0.017 - 1TET C17 19 3.730 3.022 0.059 - 1TET C18 20 3.806 3.087 0.152 - 1TET C19 21 3.605 3.089 -0.004 - 1TET N1 22 3.640 3.202 -0.081 - 1TET C20 23 3.510 3.131 0.109 - 1TET C21 24 4.357 2.976 0.257 - 1TET C22 25 4.451 2.927 0.166 - 1TET H1 26 4.285 3.024 -0.120 - 1TET H2 27 4.130 3.091 0.029 - 1TET H3 28 3.828 3.161 0.413 - 1TET H4 29 3.723 3.310 0.574 - 1TET H5 30 3.781 3.285 0.743 - 1TET H6 31 3.780 3.152 0.631 - 1TET H7 32 4.184 3.279 0.601 - 1TET H8 33 4.313 3.170 0.427 - 1TET H9 34 4.057 2.870 0.212 - 1TET H10 35 3.924 2.736 0.033 - 1TET H11 36 3.714 2.841 -0.058 - 1TET H12 37 3.776 3.189 0.178 - 1TET H13 38 3.557 3.013 -0.067 - 1TET H14 39 3.712 3.263 -0.041 - 1TET H15 40 3.466 3.040 0.150 - 1TET H16 41 3.434 3.195 0.062 - 1TET H17 42 3.555 3.196 0.183 - 1TET H18 43 4.380 2.957 0.361 - 1TET H19 44 4.536 2.880 0.214 - 2TET C23 45 3.576 3.233 -0.201 - 2TET O3 46 3.481 3.164 -0.235 - 2TET C24 47 3.610 3.359 -0.274 - 2TET C25 48 3.725 3.433 -0.251 - 2TET C26 49 3.756 3.548 -0.323 - 2TET C27 50 3.667 3.594 -0.421 - 2TET C28 51 3.699 3.715 -0.502 - 2TET C29 52 3.826 3.730 -0.573 - 2TET C30 53 3.849 3.849 -0.649 - 2TET C31 54 3.758 3.953 -0.643 - 2TET O4 55 3.796 4.080 -0.701 - 2TET C32 56 3.750 4.191 -0.629 - 2TET C33 57 3.628 3.933 -0.589 - 2TET C34 58 3.604 3.820 -0.515 - 2TET C35 59 3.934 3.617 -0.572 - 2TET C36 60 3.905 3.483 -0.600 - 2TET C37 61 4.006 3.386 -0.619 - 2TET C38 62 4.137 3.414 -0.596 - 2TET C39 63 4.173 3.548 -0.577 - 2TET C40 64 4.072 3.651 -0.571 - 2TET C41 65 4.319 3.580 -0.557 - 2TET N2 66 4.323 3.630 -0.420 - 2TET C42 67 4.358 3.679 -0.664 - 2TET C43 68 3.551 3.528 -0.441 - 2TET C44 69 3.524 3.409 -0.378 - 2TET H20 70 3.796 3.401 -0.176 - 2TET H21 71 3.851 3.596 -0.302 - 2TET H22 72 3.944 3.867 -0.698 - 2TET H23 73 3.642 4.207 -0.641 - 2TET H24 74 3.797 4.283 -0.663 - 2TET H25 75 3.772 4.182 -0.522 - 2TET H26 76 3.557 4.016 -0.586 - 2TET H27 77 3.511 3.807 -0.461 - 2TET H28 78 3.805 3.459 -0.633 - 2TET H29 79 3.988 3.284 -0.653 - 2TET H30 80 4.207 3.333 -0.601 - 2TET H31 81 4.092 3.754 -0.545 - 2TET H32 82 4.372 3.484 -0.559 - 2TET H33 83 4.232 3.633 -0.375 - 2TET H34 84 4.328 3.646 -0.764 - 2TET H35 85 4.464 3.703 -0.658 - 2TET H36 86 4.304 3.774 -0.665 - 2TET H37 87 3.484 3.553 -0.522 - 2TET H38 88 3.436 3.357 -0.412 - 3TET C45 89 4.436 3.667 -0.351 - 3TET O5 90 4.547 3.646 -0.395 - 3TET C46 91 4.425 3.739 -0.222 - 3TET C47 92 4.303 3.771 -0.168 - 3TET C48 93 4.283 3.835 -0.042 - 3TET C49 94 4.393 3.861 0.037 - 3TET C50 95 4.373 3.932 0.166 - 3TET C51 96 4.307 3.873 0.276 - 3TET C52 97 4.288 3.951 0.392 - 3TET C53 98 4.336 4.085 0.395 - 3TET O6 99 4.324 4.144 0.514 - 3TET C54 100 4.307 4.287 0.529 - 3TET C55 101 4.396 4.139 0.284 - 3TET C56 102 4.412 4.068 0.170 - 3TET C57 103 4.252 3.737 0.271 - 3TET C58 104 4.336 3.626 0.243 - 3TET C59 105 4.281 3.496 0.254 - 3TET C60 106 4.144 3.475 0.273 - 3TET C61 107 4.066 3.581 0.305 - 3TET C62 108 4.120 3.711 0.302 - 3TET C63 109 3.915 3.556 0.336 - 3TET N3 110 3.835 3.583 0.225 - 3TET C64 111 3.875 3.643 0.457 - 3TET C65 112 4.525 3.828 -0.019 - 3TET C66 113 4.537 3.769 -0.147 - 3TET H39 114 4.212 3.740 -0.218 - 3TET H40 115 4.184 3.859 -0.002 - 3TET H41 116 4.232 3.906 0.473 - 3TET H42 117 4.299 4.306 0.636 - 3TET H43 118 4.214 4.319 0.482 - 3TET H44 119 4.389 4.340 0.479 - 3TET H45 120 4.438 4.239 0.294 - 3TET H46 121 4.461 4.115 0.085 - 3TET H47 122 4.441 3.644 0.232 - 3TET H48 123 4.346 3.413 0.232 - 3TET H49 124 4.109 3.372 0.278 - 3TET H50 125 4.055 3.796 0.318 - 3TET H51 126 3.905 3.452 0.369 - 3TET H52 127 3.858 3.665 0.169 - 3TET H53 128 3.872 3.748 0.428 - 3TET H54 129 3.948 3.632 0.537 - 3TET H55 130 3.776 3.616 0.495 - 3TET H56 131 4.609 3.854 0.046 - 3TET H57 132 4.636 3.746 -0.185 - 4TET C67 133 3.708 3.527 0.212 - 4TET O7 134 3.679 3.429 0.282 - 4TET C68 135 3.614 3.572 0.106 - 4TET C69 136 3.489 3.520 0.095 - 4TET C70 137 3.394 3.567 0.005 - 4TET C71 138 3.436 3.662 -0.098 - 4TET C72 139 3.338 3.706 -0.205 - 4TET C73 140 3.332 3.841 -0.242 - 4TET C74 141 3.241 3.873 -0.347 - 4TET C75 142 3.158 3.773 -0.404 - 4TET O8 143 3.069 3.830 -0.495 - 4TET C76 144 2.947 3.768 -0.519 - 4TET C77 145 3.161 3.639 -0.360 - 4TET C78 146 3.254 3.616 -0.261 - 4TET C79 147 3.393 3.957 -0.172 - 4TET C80 148 3.448 4.065 -0.243 - 4TET C81 149 3.513 4.174 -0.179 - 4TET C82 150 3.534 4.163 -0.043 - 4TET C83 151 3.473 4.067 0.036 - 4TET C84 152 3.402 3.966 -0.028 - 4TET C85 153 3.494 4.071 0.185 - 4TET N4 154 3.588 3.969 0.224 - 4TET C86 155 3.363 4.039 0.264 - 4TET C87 156 3.568 3.708 -0.095 - 4TET C88 157 3.652 3.673 0.013 - 4TET H58 158 3.455 3.440 0.159 - 4TET H59 159 3.294 3.526 0.005 - 4TET H60 160 3.238 3.975 -0.385 - 4TET H61 161 2.894 3.837 -0.587 - 4TET H62 162 2.885 3.760 -0.430 - 4TET H63 163 2.967 3.671 -0.566 - 4TET H64 164 3.107 3.555 -0.400 - 4TET H65 165 3.262 3.513 -0.228 - 4TET H66 166 3.447 4.062 -0.352 - 4TET H67 167 3.548 4.258 -0.238 - 4TET H68 168 3.594 4.235 0.011 - 4TET H69 169 3.359 3.882 0.027 - 4TET H70 170 3.527 4.172 0.211 - 4TET H71 171 3.562 3.872 0.206 - 4TET H72 172 3.385 4.037 0.371 - 4TET H73 173 3.326 3.939 0.238 - 4TET H74 174 3.295 4.120 0.238 - 4TET H75 175 3.595 3.771 -0.180 - 4TET H76 176 3.754 3.709 0.015 - 5CAP C89 177 4.731 2.787 -0.121 - 5CAP O9 178 4.638 2.827 -0.017 - 5CAP H77 179 4.818 2.744 -0.070 - 5CAP H78 180 4.768 2.871 -0.179 - 5CAP H79 181 4.673 2.721 -0.186 - 6CAP C90 182 4.009 4.082 0.164 - 6CAP C91 183 3.912 4.140 0.268 - 6CAP C92 184 3.921 4.294 0.264 - 6CAP C93 185 3.954 4.089 0.406 - 6CAP O10 186 3.771 4.112 0.251 - 6CAP C94 187 3.725 3.988 0.232 - 6CAP O11 188 3.791 3.885 0.216 - 6CAP H80 189 4.014 3.972 0.167 - 6CAP H81 190 4.111 4.121 0.171 - 6CAP H82 191 3.964 4.103 0.066 - 6CAP H83 192 3.857 4.337 0.342 - 6CAP H84 193 3.901 4.334 0.164 - 6CAP H85 194 4.026 4.320 0.282 - 6CAP H86 195 4.057 4.123 0.424 - 6CAP H87 196 3.891 4.137 0.482 - 6CAP H88 197 3.945 3.981 0.424 - 4.32535 4.32535 4.32535 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 231600.0 - 197 - 1TET C1 1 4.572 2.911 -0.040 - 1TET O1 2 4.554 2.927 -0.163 - 1TET C2 3 4.466 2.956 0.051 - 1TET C3 4 4.345 3.015 -0.002 - 1TET C4 5 4.247 3.068 0.081 - 1TET C5 6 4.254 3.038 0.216 - 1TET C6 7 4.149 3.096 0.308 - 1TET C7 8 4.012 3.092 0.286 - 1TET C8 9 3.929 3.155 0.389 - 1TET C9 10 3.983 3.220 0.508 - 1TET O2 11 3.910 3.289 0.600 - 1TET C10 12 3.771 3.288 0.587 - 1TET C11 13 4.123 3.218 0.523 - 1TET C12 14 4.202 3.156 0.425 - 1TET C13 15 3.949 3.026 0.175 - 1TET C14 16 3.992 2.905 0.126 - 1TET C15 17 3.917 2.838 0.032 - 1TET C16 18 3.799 2.893 -0.021 - 1TET C17 19 3.752 3.018 0.021 - 1TET C18 20 3.829 3.083 0.120 - 1TET C19 21 3.611 3.066 -0.024 - 1TET N1 22 3.636 3.190 -0.090 - 1TET C20 23 3.524 3.091 0.094 - 1TET C21 24 4.369 2.968 0.271 - 1TET C22 25 4.481 2.937 0.189 - 1TET H1 26 4.328 3.041 -0.106 - 1TET H2 27 4.159 3.113 0.037 - 1TET H3 28 3.822 3.140 0.375 - 1TET H4 29 3.741 3.328 0.490 - 1TET H5 30 3.735 3.357 0.664 - 1TET H6 31 3.723 3.190 0.598 - 1TET H7 32 4.168 3.274 0.605 - 1TET H8 33 4.308 3.166 0.449 - 1TET H9 34 4.085 2.862 0.162 - 1TET H10 35 3.947 2.739 -0.003 - 1TET H11 36 3.732 2.833 -0.083 - 1TET H12 37 3.799 3.180 0.159 - 1TET H13 38 3.566 2.993 -0.092 - 1TET H14 39 3.717 3.243 -0.060 - 1TET H15 40 3.503 2.997 0.144 - 1TET H16 41 3.427 3.137 0.071 - 1TET H17 42 3.578 3.152 0.168 - 1TET H18 43 4.358 2.943 0.376 - 1TET H19 44 4.569 2.888 0.227 - 2TET C23 45 3.557 3.227 -0.200 - 2TET O3 46 3.455 3.164 -0.230 - 2TET C24 47 3.595 3.341 -0.282 - 2TET C25 48 3.709 3.416 -0.262 - 2TET C26 49 3.737 3.532 -0.335 - 2TET C27 50 3.659 3.572 -0.442 - 2TET C28 51 3.690 3.692 -0.519 - 2TET C29 52 3.813 3.697 -0.588 - 2TET C30 53 3.845 3.818 -0.649 - 2TET C31 54 3.759 3.928 -0.652 - 2TET O4 55 3.789 4.041 -0.724 - 2TET C32 56 3.910 4.060 -0.793 - 2TET C33 57 3.640 3.919 -0.588 - 2TET C34 58 3.603 3.798 -0.525 - 2TET C35 59 3.910 3.585 -0.587 - 2TET C36 60 3.873 3.454 -0.620 - 2TET C37 61 3.970 3.355 -0.632 - 2TET C38 62 4.108 3.383 -0.605 - 2TET C39 63 4.153 3.510 -0.579 - 2TET C40 64 4.050 3.612 -0.578 - 2TET C41 65 4.294 3.544 -0.549 - 2TET N2 66 4.299 3.626 -0.430 - 2TET C42 67 4.360 3.609 -0.676 - 2TET C43 68 3.541 3.499 -0.468 - 2TET C44 69 3.512 3.385 -0.387 - 2TET H20 70 3.778 3.388 -0.183 - 2TET H21 71 3.822 3.590 -0.300 - 2TET H22 72 3.941 3.827 -0.699 - 2TET H23 73 3.995 4.054 -0.725 - 2TET H24 74 3.906 4.155 -0.847 - 2TET H25 75 3.924 3.979 -0.867 - 2TET H26 76 3.577 4.008 -0.593 - 2TET H27 77 3.510 3.794 -0.468 - 2TET H28 78 3.768 3.436 -0.631 - 2TET H29 79 3.936 3.256 -0.660 - 2TET H30 80 4.187 3.308 -0.602 - 2TET H31 81 4.080 3.713 -0.552 - 2TET H32 82 4.351 3.454 -0.526 - 2TET H33 83 4.211 3.640 -0.382 - 2TET H34 84 4.345 3.717 -0.673 - 2TET H35 85 4.319 3.560 -0.765 - 2TET H36 86 4.468 3.590 -0.676 - 2TET H37 87 3.477 3.538 -0.545 - 2TET H38 88 3.426 3.326 -0.415 - 3TET C45 89 4.412 3.676 -0.365 - 3TET O5 90 4.518 3.649 -0.411 - 3TET C46 91 4.393 3.749 -0.240 - 3TET C47 92 4.266 3.764 -0.184 - 3TET C48 93 4.246 3.832 -0.061 - 3TET C49 94 4.353 3.893 0.002 - 3TET C50 95 4.338 3.951 0.133 - 3TET C51 96 4.265 3.893 0.246 - 3TET C52 97 4.255 3.963 0.363 - 3TET C53 98 4.305 4.094 0.381 - 3TET O6 99 4.279 4.152 0.501 - 3TET C54 100 4.388 4.220 0.559 - 3TET C55 101 4.378 4.153 0.269 - 3TET C56 102 4.397 4.078 0.155 - 3TET C57 103 4.212 3.753 0.249 - 3TET C58 104 4.285 3.644 0.199 - 3TET C59 105 4.246 3.517 0.212 - 3TET C60 106 4.124 3.486 0.264 - 3TET C61 107 4.039 3.591 0.310 - 3TET C62 108 4.085 3.723 0.302 - 3TET C63 109 3.908 3.558 0.373 - 3TET N3 110 3.804 3.604 0.286 - 3TET C64 111 3.898 3.621 0.514 - 3TET C65 112 4.482 3.883 -0.052 - 3TET C66 113 4.498 3.809 -0.168 - 3TET H39 114 4.177 3.720 -0.228 - 3TET H40 115 4.145 3.828 -0.024 - 3TET H41 116 4.213 3.919 0.452 - 3TET H42 117 4.382 4.325 0.527 - 3TET H43 118 4.488 4.192 0.524 - 3TET H44 119 4.371 4.205 0.666 - 3TET H45 120 4.433 4.243 0.291 - 3TET H46 121 4.458 4.120 0.075 - 3TET H47 122 4.381 3.669 0.156 - 3TET H48 123 4.315 3.439 0.177 - 3TET H49 124 4.089 3.383 0.269 - 3TET H50 125 4.027 3.804 0.344 - 3TET H51 126 3.903 3.450 0.386 - 3TET H52 127 3.815 3.699 0.247 - 3TET H53 128 3.909 3.730 0.509 - 3TET H54 129 3.973 3.584 0.585 - 3TET H55 130 3.801 3.601 0.562 - 3TET H56 131 4.574 3.915 -0.004 - 3TET H57 132 4.594 3.789 -0.215 - 4TET C67 133 3.705 3.527 0.236 - 4TET O7 134 3.678 3.420 0.292 - 4TET C68 135 3.616 3.586 0.127 - 4TET C69 136 3.494 3.525 0.088 - 4TET C70 137 3.413 3.574 -0.016 - 4TET C71 138 3.449 3.688 -0.085 - 4TET C72 139 3.358 3.736 -0.195 - 4TET C73 140 3.329 3.871 -0.223 - 4TET C74 141 3.237 3.901 -0.328 - 4TET C75 142 3.168 3.795 -0.395 - 4TET O8 143 3.082 3.824 -0.493 - 4TET C76 144 2.958 3.882 -0.447 - 4TET C77 145 3.204 3.665 -0.376 - 4TET C78 146 3.293 3.637 -0.273 - 4TET C79 147 3.399 3.982 -0.158 - 4TET C80 148 3.466 4.074 -0.240 - 4TET C81 149 3.517 4.188 -0.187 - 4TET C82 150 3.528 4.200 -0.042 - 4TET C83 151 3.465 4.110 0.045 - 4TET C84 152 3.403 4.001 -0.018 - 4TET C85 153 3.472 4.120 0.195 - 4TET N4 154 3.542 4.007 0.255 - 4TET C86 155 3.337 4.148 0.254 - 4TET C87 156 3.571 3.752 -0.050 - 4TET C88 157 3.652 3.704 0.057 - 4TET H58 158 3.453 3.440 0.142 - 4TET H59 159 3.322 3.521 -0.042 - 4TET H60 160 3.216 4.006 -0.347 - 4TET H61 161 2.983 3.986 -0.421 - 4TET H62 162 2.929 3.826 -0.358 - 4TET H63 163 2.877 3.876 -0.521 - 4TET H64 164 3.159 3.587 -0.437 - 4TET H65 165 3.317 3.535 -0.245 - 4TET H66 166 3.456 4.054 -0.346 - 4TET H67 167 3.564 4.262 -0.252 - 4TET H68 168 3.585 4.284 -0.003 - 4TET H69 169 3.353 3.925 0.041 - 4TET H70 170 3.538 4.202 0.223 - 4TET H71 171 3.510 3.912 0.232 - 4TET H72 172 3.295 4.248 0.237 - 4TET H73 173 3.349 4.136 0.361 - 4TET H74 174 3.265 4.072 0.221 - 4TET H75 175 3.610 3.839 -0.103 - 4TET H76 176 3.745 3.759 0.069 - 5CAP C89 177 4.781 2.809 -0.076 - 5CAP O9 178 4.675 2.847 0.016 - 5CAP H77 179 4.836 2.894 -0.118 - 5CAP H78 180 4.739 2.752 -0.159 - 5CAP H79 181 4.861 2.749 -0.032 - 6CAP C90 182 3.955 4.055 0.209 - 6CAP C91 183 3.879 4.127 0.329 - 6CAP C92 184 3.921 4.270 0.315 - 6CAP C93 185 3.920 4.074 0.469 - 6CAP O10 186 3.733 4.122 0.314 - 6CAP C94 187 3.671 4.009 0.297 - 6CAP O11 188 3.717 3.899 0.300 - 6CAP H80 189 3.945 3.946 0.215 - 6CAP H81 190 4.060 4.083 0.220 - 6CAP H82 191 3.927 4.097 0.113 - 6CAP H83 192 3.913 4.301 0.211 - 6CAP H84 193 4.026 4.283 0.342 - 6CAP H85 194 3.871 4.338 0.385 - 6CAP H86 195 4.026 4.099 0.486 - 6CAP H87 196 3.856 4.131 0.537 - 6CAP H88 197 3.911 3.965 0.475 - 4.32313 4.32313 4.32313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232000.0 - 197 - 1TET C1 1 4.247 2.632 -0.097 - 1TET O1 2 4.165 2.632 -0.189 - 1TET C2 3 4.236 2.733 0.003 - 1TET C3 4 4.334 2.759 0.098 - 1TET C4 5 4.322 2.868 0.183 - 1TET C5 6 4.210 2.955 0.186 - 1TET C6 7 4.210 3.076 0.272 - 1TET C7 8 4.102 3.127 0.345 - 1TET C8 9 4.118 3.249 0.422 - 1TET C9 10 4.242 3.312 0.430 - 1TET O2 11 4.242 3.421 0.508 - 1TET C10 12 4.340 3.525 0.484 - 1TET C11 13 4.348 3.259 0.360 - 1TET C12 14 4.332 3.148 0.280 - 1TET C13 15 3.962 3.064 0.333 - 1TET C14 16 3.937 2.932 0.366 - 1TET C15 17 3.805 2.881 0.372 - 1TET C16 18 3.706 2.962 0.333 - 1TET C17 19 3.722 3.097 0.292 - 1TET C18 20 3.856 3.147 0.295 - 1TET C19 21 3.602 3.184 0.260 - 1TET N1 22 3.628 3.230 0.123 - 1TET C20 23 3.585 3.309 0.354 - 1TET C21 24 4.107 2.926 0.094 - 1TET C22 25 4.117 2.811 0.012 - 1TET H1 26 4.423 2.696 0.096 - 1TET H2 27 4.406 2.888 0.249 - 1TET H3 28 4.035 3.293 0.475 - 1TET H4 29 4.428 3.506 0.547 - 1TET H5 30 4.290 3.618 0.513 - 1TET H6 31 4.370 3.526 0.379 - 1TET H7 32 4.447 3.303 0.374 - 1TET H8 33 4.422 3.114 0.228 - 1TET H9 34 4.026 2.875 0.392 - 1TET H10 35 3.766 2.783 0.403 - 1TET H11 36 3.605 2.922 0.331 - 1TET H12 37 3.878 3.249 0.265 - 1TET H13 38 3.507 3.130 0.267 - 1TET H14 39 3.666 3.324 0.116 - 1TET H15 40 3.498 3.371 0.328 - 1TET H16 41 3.671 3.377 0.354 - 1TET H17 42 3.571 3.278 0.458 - 1TET H18 43 4.018 2.989 0.086 - 1TET H19 44 4.027 2.787 -0.044 - 2TET C23 45 3.572 3.175 0.011 - 2TET O3 46 3.523 3.063 0.022 - 2TET C24 47 3.558 3.249 -0.113 - 2TET C25 48 3.644 3.351 -0.139 - 2TET C26 49 3.644 3.410 -0.260 - 2TET C27 50 3.535 3.396 -0.348 - 2TET C28 51 3.529 3.479 -0.473 - 2TET C29 52 3.644 3.510 -0.559 - 2TET C30 53 3.623 3.596 -0.667 - 2TET C31 54 3.500 3.653 -0.701 - 2TET O4 55 3.490 3.735 -0.813 - 2TET C32 56 3.367 3.803 -0.848 - 2TET C33 57 3.391 3.619 -0.619 - 2TET C34 58 3.408 3.538 -0.503 - 2TET C35 59 3.767 3.440 -0.549 - 2TET C36 60 3.770 3.298 -0.540 - 2TET C37 61 3.891 3.234 -0.552 - 2TET C38 62 4.013 3.310 -0.568 - 2TET C39 63 4.011 3.447 -0.578 - 2TET C40 64 3.888 3.514 -0.565 - 2TET C41 65 4.138 3.527 -0.617 - 2TET N2 66 4.160 3.635 -0.510 - 2TET C42 67 4.119 3.584 -0.759 - 2TET C43 68 3.435 3.304 -0.315 - 2TET C44 69 3.454 3.219 -0.205 - 2TET H20 70 3.721 3.381 -0.069 - 2TET H21 71 3.724 3.477 -0.288 - 2TET H22 72 3.700 3.617 -0.741 - 2TET H23 73 3.292 3.726 -0.867 - 2TET H24 74 3.375 3.864 -0.939 - 2TET H25 75 3.331 3.866 -0.766 - 2TET H26 76 3.296 3.670 -0.629 - 2TET H27 77 3.320 3.530 -0.440 - 2TET H28 78 3.677 3.245 -0.521 - 2TET H29 79 3.887 3.126 -0.551 - 2TET H30 80 4.104 3.254 -0.588 - 2TET H31 81 3.887 3.621 -0.581 - 2TET H32 82 4.227 3.464 -0.608 - 2TET H33 83 4.106 3.622 -0.425 - 2TET H34 84 4.141 3.504 -0.828 - 2TET H35 85 4.189 3.666 -0.777 - 2TET H36 86 4.018 3.626 -0.774 - 2TET H37 87 3.348 3.291 -0.379 - 2TET H38 88 3.379 3.142 -0.195 - 3TET C45 89 4.277 3.709 -0.498 - 3TET O5 90 4.355 3.723 -0.590 - 3TET C46 91 4.301 3.784 -0.374 - 3TET C47 92 4.425 3.842 -0.347 - 3TET C48 93 4.450 3.895 -0.220 - 3TET C49 94 4.356 3.892 -0.115 - 3TET C50 95 4.380 3.946 0.021 - 3TET C51 96 4.339 3.889 0.141 - 3TET C52 97 4.366 3.946 0.264 - 3TET C53 98 4.425 4.071 0.276 - 3TET O6 99 4.441 4.138 0.397 - 3TET C54 100 4.499 4.058 0.500 - 3TET C55 101 4.468 4.134 0.162 - 3TET C56 102 4.452 4.071 0.036 - 3TET C57 103 4.271 3.751 0.153 - 3TET C58 104 4.332 3.638 0.104 - 3TET C59 105 4.264 3.520 0.110 - 3TET C60 106 4.135 3.513 0.168 - 3TET C61 107 4.082 3.624 0.239 - 3TET C62 108 4.149 3.747 0.224 - 3TET C63 109 3.954 3.599 0.307 - 3TET N3 110 3.855 3.682 0.241 - 3TET C64 111 3.949 3.644 0.453 - 3TET C65 112 4.231 3.836 -0.142 - 3TET C66 113 4.202 3.779 -0.269 - 3TET H39 114 4.498 3.830 -0.426 - 3TET H40 115 4.542 3.950 -0.206 - 3TET H41 116 4.330 3.899 0.355 - 3TET H42 117 4.454 3.959 0.513 - 3TET H43 118 4.492 4.110 0.595 - 3TET H44 119 4.606 4.041 0.485 - 3TET H45 120 4.520 4.227 0.183 - 3TET H46 121 4.485 4.119 -0.054 - 3TET H47 122 4.427 3.642 0.052 - 3TET H48 123 4.307 3.430 0.068 - 3TET H49 124 4.079 3.420 0.165 - 3TET H50 125 4.100 3.836 0.261 - 3TET H51 126 3.927 3.493 0.301 - 3TET H52 127 3.856 3.779 0.273 - 3TET H53 128 3.849 3.622 0.492 - 3TET H54 129 3.962 3.752 0.464 - 3TET H55 130 4.021 3.591 0.515 - 3TET H56 131 4.151 3.835 -0.068 - 3TET H57 132 4.105 3.735 -0.291 - 4TET C67 133 3.774 3.638 0.138 - 4TET O7 134 3.726 3.526 0.144 - 4TET C68 135 3.731 3.724 0.030 - 4TET C69 136 3.615 3.691 -0.049 - 4TET C70 137 3.588 3.773 -0.156 - 4TET C71 138 3.662 3.890 -0.187 - 4TET C72 139 3.611 3.966 -0.301 - 4TET C73 140 3.583 4.109 -0.299 - 4TET C74 141 3.537 4.171 -0.415 - 4TET C75 142 3.510 4.099 -0.530 - 4TET O8 143 3.454 4.168 -0.642 - 4TET C76 144 3.524 4.154 -0.766 - 4TET C77 145 3.547 3.965 -0.534 - 4TET C78 146 3.592 3.897 -0.420 - 4TET C79 147 3.620 4.201 -0.188 - 4TET C80 148 3.713 4.303 -0.213 - 4TET C81 149 3.772 4.380 -0.118 - 4TET C82 150 3.735 4.351 0.012 - 4TET C83 151 3.649 4.249 0.047 - 4TET C84 152 3.596 4.168 -0.056 - 4TET C85 153 3.619 4.226 0.195 - 4TET N4 154 3.666 4.089 0.211 - 4TET C86 155 3.474 4.227 0.221 - 4TET C87 156 3.771 3.920 -0.109 - 4TET C88 157 3.809 3.837 -0.007 - 4TET H58 158 3.560 3.600 -0.026 - 4TET H59 159 3.495 3.750 -0.208 - 4TET H60 160 3.526 4.279 -0.422 - 4TET H61 161 3.604 4.081 -0.764 - 4TET H62 162 3.557 4.253 -0.799 - 4TET H63 163 3.449 4.117 -0.837 - 4TET H64 164 3.556 3.899 -0.620 - 4TET H65 165 3.612 3.790 -0.430 - 4TET H66 166 3.751 4.315 -0.313 - 4TET H67 167 3.836 4.464 -0.148 - 4TET H68 168 3.783 4.411 0.089 - 4TET H69 169 3.533 4.083 -0.028 - 4TET H70 170 3.675 4.292 0.261 - 4TET H71 171 3.706 4.042 0.130 - 4TET H72 172 3.440 4.330 0.216 - 4TET H73 173 3.450 4.186 0.320 - 4TET H74 174 3.416 4.164 0.153 - 4TET H75 175 3.831 4.008 -0.133 - 4TET H76 176 3.898 3.864 0.048 - 5CAP C89 177 4.379 2.443 -0.165 - 5CAP O9 178 4.346 2.542 -0.074 - 5CAP H77 179 4.370 2.467 -0.272 - 5CAP H78 180 4.316 2.354 -0.148 - 5CAP H79 181 4.479 2.409 -0.135 - 6CAP C90 182 3.589 4.173 0.660 - 6CAP C91 183 3.659 4.060 0.578 - 6CAP C92 184 3.570 3.934 0.606 - 6CAP C93 185 3.796 4.024 0.643 - 6CAP O10 186 3.673 4.109 0.444 - 6CAP C94 187 3.683 4.030 0.336 - 6CAP O11 188 3.724 3.917 0.333 - 6CAP H80 189 3.496 4.204 0.612 - 6CAP H81 190 3.654 4.261 0.674 - 6CAP H82 191 3.574 4.140 0.764 - 6CAP H83 192 3.568 3.905 0.711 - 6CAP H84 193 3.614 3.845 0.559 - 6CAP H85 194 3.474 3.959 0.560 - 6CAP H86 195 3.780 4.000 0.748 - 6CAP H87 196 3.849 3.943 0.593 - 6CAP H88 197 3.859 4.113 0.640 - 4.32750 4.32750 4.32750 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232200.0 - 197 - 1TET C1 1 4.382 2.938 -0.213 - 1TET O1 2 4.352 2.979 -0.322 - 1TET C2 3 4.311 2.991 -0.095 - 1TET C3 4 4.200 3.077 -0.112 - 1TET C4 5 4.133 3.118 -0.001 - 1TET C5 6 4.172 3.078 0.127 - 1TET C6 7 4.094 3.131 0.245 - 1TET C7 8 3.951 3.128 0.258 - 1TET C8 9 3.896 3.168 0.381 - 1TET C9 10 3.975 3.216 0.490 - 1TET O2 11 3.914 3.246 0.611 - 1TET C10 12 3.984 3.288 0.732 - 1TET C11 13 4.114 3.223 0.478 - 1TET C12 14 4.172 3.186 0.350 - 1TET C13 15 3.856 3.064 0.169 - 1TET C14 16 3.865 2.923 0.161 - 1TET C15 17 3.772 2.854 0.084 - 1TET C16 18 3.668 2.919 0.021 - 1TET C17 19 3.659 3.062 0.027 - 1TET C18 20 3.751 3.133 0.109 - 1TET C19 21 3.549 3.139 -0.050 - 1TET N1 22 3.599 3.205 -0.164 - 1TET C20 23 3.479 3.241 0.031 - 1TET C21 24 4.270 2.985 0.142 - 1TET C22 25 4.346 2.944 0.034 - 1TET H1 26 4.177 3.104 -0.215 - 1TET H2 27 4.044 3.179 -0.017 - 1TET H3 28 3.788 3.178 0.391 - 1TET H4 29 4.028 3.387 0.720 - 1TET H5 30 4.064 3.217 0.756 - 1TET H6 31 3.914 3.294 0.817 - 1TET H7 32 4.179 3.249 0.560 - 1TET H8 33 4.278 3.192 0.337 - 1TET H9 34 3.946 2.881 0.221 - 1TET H10 35 3.779 2.745 0.093 - 1TET H11 36 3.589 2.866 -0.031 - 1TET H12 37 3.736 3.239 0.125 - 1TET H13 38 3.467 3.072 -0.078 - 1TET H14 39 3.698 3.230 -0.163 - 1TET H15 40 3.384 3.269 -0.017 - 1TET H16 41 3.534 3.333 0.053 - 1TET H17 42 3.449 3.208 0.130 - 1TET H18 43 4.287 2.961 0.247 - 1TET H19 44 4.435 2.881 0.035 - 2TET C23 45 3.526 3.218 -0.282 - 2TET O3 46 3.415 3.166 -0.283 - 2TET C24 47 3.596 3.272 -0.402 - 2TET C25 48 3.717 3.341 -0.391 - 2TET C26 49 3.779 3.384 -0.507 - 2TET C27 50 3.723 3.364 -0.633 - 2TET C28 51 3.786 3.420 -0.755 - 2TET C29 52 3.920 3.409 -0.787 - 2TET C30 53 3.967 3.464 -0.907 - 2TET C31 54 3.881 3.530 -0.998 - 2TET O4 55 3.943 3.578 -1.113 - 2TET C32 56 3.852 3.621 -1.216 - 2TET C33 57 3.748 3.538 -0.966 - 2TET C34 58 3.695 3.486 -0.843 - 2TET C35 59 4.019 3.337 -0.702 - 2TET C36 60 3.994 3.209 -0.653 - 2TET C37 61 4.084 3.146 -0.566 - 2TET C38 62 4.210 3.213 -0.534 - 2TET C39 63 4.236 3.337 -0.591 - 2TET C40 64 4.142 3.399 -0.669 - 2TET C41 65 4.372 3.409 -0.570 - 2TET N2 66 4.362 3.505 -0.464 - 2TET C42 67 4.419 3.472 -0.695 - 2TET C43 68 3.596 3.305 -0.643 - 2TET C44 69 3.538 3.263 -0.526 - 2TET H20 70 3.763 3.371 -0.298 - 2TET H21 71 3.878 3.427 -0.498 - 2TET H22 72 4.071 3.457 -0.935 - 2TET H23 73 3.789 3.535 -1.242 - 2TET H24 74 3.913 3.648 -1.304 - 2TET H25 75 3.796 3.708 -1.180 - 2TET H26 76 3.675 3.572 -1.038 - 2TET H27 77 3.592 3.513 -0.823 - 2TET H28 78 3.905 3.149 -0.668 - 2TET H29 79 4.057 3.046 -0.532 - 2TET H30 80 4.289 3.170 -0.474 - 2TET H31 81 4.161 3.497 -0.711 - 2TET H32 82 4.442 3.328 -0.545 - 2TET H33 83 4.277 3.497 -0.408 - 2TET H34 84 4.413 3.406 -0.781 - 2TET H35 85 4.523 3.507 -0.690 - 2TET H36 86 4.362 3.563 -0.714 - 2TET H37 87 3.545 3.281 -0.736 - 2TET H38 88 3.443 3.210 -0.532 - 3TET C45 89 4.466 3.576 -0.402 - 3TET O5 90 4.580 3.570 -0.454 - 3TET C46 91 4.447 3.670 -0.288 - 3TET C47 92 4.318 3.694 -0.241 - 3TET C48 93 4.302 3.790 -0.137 - 3TET C49 94 4.410 3.862 -0.080 - 3TET C50 95 4.378 3.960 0.028 - 3TET C51 96 4.319 3.918 0.154 - 3TET C52 97 4.299 4.025 0.249 - 3TET C53 98 4.326 4.159 0.229 - 3TET O6 99 4.289 4.243 0.331 - 3TET C54 100 4.268 4.386 0.293 - 3TET C55 101 4.376 4.194 0.105 - 3TET C56 102 4.400 4.098 0.004 - 3TET C57 103 4.270 3.789 0.192 - 3TET C58 104 4.350 3.681 0.158 - 3TET C59 105 4.302 3.548 0.180 - 3TET C60 106 4.174 3.533 0.229 - 3TET C61 107 4.095 3.646 0.257 - 3TET C62 108 4.145 3.776 0.239 - 3TET C63 109 3.964 3.619 0.327 - 3TET N3 110 3.855 3.686 0.270 - 3TET C64 111 3.974 3.656 0.475 - 3TET C65 112 4.540 3.834 -0.129 - 3TET C66 113 4.555 3.736 -0.225 - 3TET H39 114 4.233 3.649 -0.291 - 3TET H40 115 4.206 3.818 -0.098 - 3TET H41 116 4.267 3.998 0.349 - 3TET H42 117 4.218 4.380 0.196 - 3TET H43 118 4.362 4.441 0.299 - 3TET H44 119 4.199 4.436 0.363 - 3TET H45 120 4.393 4.299 0.080 - 3TET H46 121 4.441 4.126 -0.093 - 3TET H47 122 4.448 3.695 0.116 - 3TET H48 123 4.362 3.461 0.160 - 3TET H49 124 4.137 3.433 0.249 - 3TET H50 125 4.077 3.860 0.253 - 3TET H51 126 3.945 3.511 0.321 - 3TET H52 127 3.863 3.788 0.271 - 3TET H53 128 3.874 3.663 0.517 - 3TET H54 129 4.023 3.754 0.475 - 3TET H55 130 4.029 3.582 0.533 - 3TET H56 131 4.620 3.891 -0.084 - 3TET H57 132 4.655 3.713 -0.258 - 4TET C67 133 3.735 3.624 0.237 - 4TET O7 134 3.715 3.502 0.257 - 4TET C68 135 3.635 3.704 0.172 - 4TET C69 136 3.501 3.648 0.158 - 4TET C70 137 3.391 3.723 0.108 - 4TET C71 138 3.414 3.862 0.070 - 4TET C72 139 3.307 3.956 0.021 - 4TET C73 140 3.289 4.089 0.066 - 4TET C74 141 3.184 4.162 0.006 - 4TET C75 142 3.091 4.104 -0.087 - 4TET O8 143 2.989 4.180 -0.128 - 4TET C76 144 2.918 4.133 -0.242 - 4TET C77 145 3.104 3.971 -0.123 - 4TET C78 146 3.208 3.901 -0.066 - 4TET C79 147 3.361 4.150 0.174 - 4TET C80 148 3.403 4.283 0.158 - 4TET C81 149 3.476 4.349 0.257 - 4TET C82 150 3.498 4.283 0.379 - 4TET C83 151 3.464 4.144 0.394 - 4TET C84 152 3.391 4.083 0.295 - 4TET C85 153 3.509 4.070 0.517 - 4TET N4 154 3.608 3.976 0.482 - 4TET C86 155 3.402 3.994 0.593 - 4TET C87 156 3.545 3.911 0.077 - 4TET C88 157 3.655 3.837 0.118 - 4TET H58 158 3.495 3.544 0.183 - 4TET H59 159 3.294 3.675 0.099 - 4TET H60 160 3.174 4.263 0.045 - 4TET H61 161 2.842 4.206 -0.271 - 4TET H62 162 2.866 4.037 -0.228 - 4TET H63 163 2.989 4.120 -0.323 - 4TET H64 164 3.038 3.916 -0.189 - 4TET H65 165 3.217 3.796 -0.093 - 4TET H66 166 3.390 4.337 0.064 - 4TET H67 167 3.504 4.452 0.237 - 4TET H68 168 3.554 4.337 0.455 - 4TET H69 169 3.360 3.980 0.310 - 4TET H70 170 3.545 4.144 0.589 - 4TET H71 171 3.585 3.881 0.454 - 4TET H72 172 3.351 3.927 0.523 - 4TET H73 173 3.329 4.066 0.631 - 4TET H74 174 3.452 3.932 0.668 - 4TET H75 175 3.558 4.011 0.036 - 4TET H76 176 3.753 3.883 0.114 - 5CAP C89 177 4.584 2.823 -0.290 - 5CAP O9 178 4.480 2.845 -0.187 - 5CAP H77 179 4.619 2.915 -0.338 - 5CAP H78 180 4.554 2.748 -0.363 - 5CAP H79 181 4.668 2.786 -0.229 - 6CAP C90 182 3.884 4.211 0.347 - 6CAP C91 183 3.897 4.182 0.499 - 6CAP C92 184 3.902 4.317 0.577 - 6CAP C93 185 4.027 4.110 0.524 - 6CAP O10 186 3.780 4.118 0.545 - 6CAP C94 187 3.743 4.006 0.481 - 6CAP O11 188 3.817 3.922 0.429 - 6CAP H80 189 3.781 4.233 0.319 - 6CAP H81 190 3.922 4.126 0.291 - 6CAP H82 191 3.948 4.298 0.327 - 6CAP H83 192 3.925 4.293 0.680 - 6CAP H84 193 3.803 4.364 0.575 - 6CAP H85 194 3.987 4.379 0.546 - 6CAP H86 195 4.034 4.052 0.617 - 6CAP H87 196 4.049 4.037 0.446 - 6CAP H88 197 4.112 4.178 0.522 - 4.33466 4.33466 4.33466 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232600.0 - 197 - 1TET C1 1 4.260 2.596 -0.146 - 1TET O1 2 4.224 2.621 -0.261 - 1TET C2 3 4.261 2.713 -0.052 - 1TET C3 4 4.334 2.711 0.067 - 1TET C4 5 4.326 2.813 0.168 - 1TET C5 6 4.227 2.911 0.160 - 1TET C6 7 4.198 3.015 0.265 - 1TET C7 8 4.074 3.058 0.317 - 1TET C8 9 4.072 3.167 0.403 - 1TET C9 10 4.186 3.234 0.448 - 1TET O2 11 4.165 3.337 0.528 - 1TET C10 12 4.274 3.413 0.571 - 1TET C11 13 4.309 3.187 0.397 - 1TET C12 14 4.312 3.080 0.311 - 1TET C13 15 3.944 2.998 0.275 - 1TET C14 16 3.923 2.856 0.277 - 1TET C15 17 3.798 2.800 0.255 - 1TET C16 18 3.689 2.890 0.244 - 1TET C17 19 3.703 3.031 0.248 - 1TET C18 20 3.833 3.085 0.262 - 1TET C19 21 3.583 3.129 0.226 - 1TET N1 22 3.591 3.207 0.104 - 1TET C20 23 3.576 3.229 0.341 - 1TET C21 24 4.147 2.911 0.046 - 1TET C22 25 4.162 2.814 -0.059 - 1TET H1 26 4.408 2.634 0.084 - 1TET H2 27 4.388 2.804 0.257 - 1TET H3 28 3.981 3.197 0.457 - 1TET H4 29 4.249 3.489 0.645 - 1TET H5 30 4.322 3.456 0.483 - 1TET H6 31 4.342 3.348 0.626 - 1TET H7 32 4.398 3.239 0.429 - 1TET H8 33 4.408 3.059 0.265 - 1TET H9 34 4.004 2.786 0.301 - 1TET H10 35 3.786 2.693 0.254 - 1TET H11 36 3.590 2.849 0.227 - 1TET H12 37 3.847 3.192 0.273 - 1TET H13 38 3.494 3.066 0.220 - 1TET H14 39 3.634 3.300 0.101 - 1TET H15 40 3.669 3.284 0.360 - 1TET H16 41 3.543 3.179 0.431 - 1TET H17 42 3.501 3.304 0.314 - 1TET H18 43 4.069 2.984 0.033 - 1TET H19 44 4.099 2.817 -0.147 - 2TET C23 45 3.518 3.170 -0.010 - 2TET O3 46 3.451 3.069 -0.001 - 2TET C24 47 3.523 3.251 -0.128 - 2TET C25 48 3.607 3.365 -0.141 - 2TET C26 49 3.602 3.446 -0.255 - 2TET C27 50 3.516 3.409 -0.360 - 2TET C28 51 3.517 3.497 -0.479 - 2TET C29 52 3.635 3.524 -0.557 - 2TET C30 53 3.621 3.611 -0.672 - 2TET C31 54 3.497 3.658 -0.718 - 2TET O4 55 3.468 3.747 -0.821 - 2TET C32 56 3.558 3.727 -0.931 - 2TET C33 57 3.387 3.636 -0.640 - 2TET C34 58 3.399 3.557 -0.522 - 2TET C35 59 3.767 3.464 -0.529 - 2TET C36 60 3.777 3.326 -0.495 - 2TET C37 61 3.898 3.271 -0.469 - 2TET C38 62 4.019 3.339 -0.488 - 2TET C39 63 4.009 3.476 -0.529 - 2TET C40 64 3.885 3.539 -0.551 - 2TET C41 65 4.138 3.557 -0.545 - 2TET N2 66 4.131 3.676 -0.462 - 2TET C42 67 4.161 3.588 -0.689 - 2TET C43 68 3.425 3.306 -0.349 - 2TET C44 69 3.433 3.230 -0.235 - 2TET H20 70 3.667 3.402 -0.059 - 2TET H21 71 3.668 3.529 -0.275 - 2TET H22 72 3.708 3.635 -0.733 - 2TET H23 73 3.660 3.763 -0.911 - 2TET H24 74 3.525 3.781 -1.020 - 2TET H25 75 3.564 3.620 -0.953 - 2TET H26 76 3.292 3.684 -0.665 - 2TET H27 77 3.307 3.540 -0.467 - 2TET H28 78 3.690 3.261 -0.486 - 2TET H29 79 3.906 3.167 -0.440 - 2TET H30 80 4.112 3.287 -0.468 - 2TET H31 81 3.883 3.647 -0.562 - 2TET H32 82 4.224 3.495 -0.518 - 2TET H33 83 4.067 3.660 -0.385 - 2TET H34 84 4.140 3.494 -0.740 - 2TET H35 85 4.261 3.617 -0.723 - 2TET H36 86 4.090 3.667 -0.719 - 2TET H37 87 3.353 3.288 -0.429 - 2TET H38 88 3.361 3.151 -0.224 - 3TET C45 89 4.245 3.750 -0.431 - 3TET O5 90 4.328 3.767 -0.520 - 3TET C46 91 4.259 3.814 -0.301 - 3TET C47 92 4.381 3.877 -0.268 - 3TET C48 93 4.395 3.933 -0.142 - 3TET C49 94 4.297 3.929 -0.039 - 3TET C50 95 4.318 3.995 0.098 - 3TET C51 96 4.277 3.924 0.214 - 3TET C52 97 4.309 3.982 0.341 - 3TET C53 98 4.375 4.103 0.358 - 3TET O6 99 4.393 4.148 0.491 - 3TET C54 100 4.407 4.290 0.513 - 3TET C55 101 4.409 4.176 0.242 - 3TET C56 102 4.387 4.119 0.111 - 3TET C57 103 4.238 3.783 0.219 - 3TET C58 104 4.323 3.691 0.167 - 3TET C59 105 4.290 3.557 0.175 - 3TET C60 106 4.170 3.522 0.229 - 3TET C61 107 4.076 3.610 0.283 - 3TET C62 108 4.118 3.746 0.282 - 3TET C63 109 3.941 3.570 0.338 - 3TET N3 110 3.856 3.657 0.257 - 3TET C64 111 3.937 3.597 0.488 - 3TET C65 112 4.180 3.872 -0.078 - 3TET C66 113 4.161 3.812 -0.205 - 3TET H39 114 4.470 3.876 -0.330 - 3TET H40 115 4.491 3.980 -0.127 - 3TET H41 116 4.287 3.924 0.431 - 3TET H42 117 4.413 4.312 0.619 - 3TET H43 118 4.327 4.350 0.469 - 3TET H44 119 4.499 4.321 0.462 - 3TET H45 120 4.464 4.270 0.244 - 3TET H46 121 4.410 4.173 0.019 - 3TET H47 122 4.412 3.718 0.111 - 3TET H48 123 4.362 3.484 0.140 - 3TET H49 124 4.139 3.418 0.218 - 3TET H50 125 4.054 3.818 0.330 - 3TET H51 126 3.922 3.467 0.308 - 3TET H52 127 3.884 3.756 0.262 - 3TET H53 128 4.003 3.536 0.550 - 3TET H54 129 3.833 3.588 0.520 - 3TET H55 130 3.959 3.703 0.508 - 3TET H56 131 4.098 3.874 -0.008 - 3TET H57 132 4.062 3.772 -0.224 - 4TET C67 133 3.769 3.613 0.162 - 4TET O7 134 3.723 3.499 0.163 - 4TET C68 135 3.716 3.712 0.062 - 4TET C69 136 3.596 3.681 -0.013 - 4TET C70 137 3.560 3.764 -0.122 - 4TET C71 138 3.625 3.883 -0.155 - 4TET C72 139 3.581 3.960 -0.276 - 4TET C73 140 3.549 4.099 -0.266 - 4TET C74 141 3.506 4.162 -0.380 - 4TET C75 142 3.495 4.102 -0.505 - 4TET O8 143 3.464 4.185 -0.613 - 4TET C76 144 3.459 4.124 -0.744 - 4TET C77 145 3.534 3.971 -0.515 - 4TET C78 146 3.572 3.894 -0.399 - 4TET C79 147 3.554 4.172 -0.138 - 4TET C80 148 3.604 4.305 -0.131 - 4TET C81 149 3.624 4.368 -0.009 - 4TET C82 150 3.604 4.299 0.107 - 4TET C83 151 3.541 4.174 0.109 - 4TET C84 152 3.516 4.113 -0.016 - 4TET C85 153 3.528 4.103 0.246 - 4TET N4 154 3.635 4.015 0.275 - 4TET C86 155 3.392 4.033 0.248 - 4TET C87 156 3.744 3.916 -0.081 - 4TET C88 157 3.789 3.826 0.020 - 4TET H58 158 3.539 3.593 0.012 - 4TET H59 159 3.473 3.742 -0.183 - 4TET H60 160 3.473 4.265 -0.371 - 4TET H61 161 3.543 4.056 -0.764 - 4TET H62 162 3.473 4.202 -0.820 - 4TET H63 163 3.362 4.076 -0.758 - 4TET H64 164 3.516 3.914 -0.606 - 4TET H65 165 3.585 3.786 -0.412 - 4TET H66 166 3.623 4.355 -0.225 - 4TET H67 167 3.667 4.467 -0.003 - 4TET H68 168 3.640 4.337 0.202 - 4TET H69 169 3.459 4.021 -0.011 - 4TET H70 170 3.524 4.181 0.323 - 4TET H71 171 3.643 3.926 0.226 - 4TET H72 172 3.371 4.001 0.350 - 4TET H73 173 3.396 3.946 0.181 - 4TET H74 174 3.305 4.093 0.215 - 4TET H75 175 3.813 3.993 -0.113 - 4TET H76 176 3.892 3.836 0.053 - 5CAP C89 177 4.331 2.375 -0.205 - 5CAP O9 178 4.302 2.473 -0.107 - 5CAP H77 179 4.243 2.332 -0.253 - 5CAP H78 180 4.390 2.294 -0.162 - 5CAP H79 181 4.390 2.421 -0.285 - 6CAP C90 182 3.894 4.373 0.402 - 6CAP C91 183 3.918 4.219 0.380 - 6CAP C92 184 3.968 4.148 0.508 - 6CAP C93 185 4.012 4.213 0.257 - 6CAP O10 186 3.788 4.176 0.346 - 6CAP C94 187 3.763 4.050 0.302 - 6CAP O11 188 3.841 3.954 0.295 - 6CAP H80 189 3.796 4.386 0.452 - 6CAP H81 190 3.871 4.421 0.307 - 6CAP H82 191 3.978 4.423 0.452 - 6CAP H83 192 4.066 4.184 0.538 - 6CAP H84 193 3.971 4.041 0.491 - 6CAP H85 194 3.899 4.169 0.590 - 6CAP H86 195 3.967 4.259 0.168 - 6CAP H87 196 4.106 4.266 0.272 - 6CAP H88 197 4.049 4.113 0.233 - 4.31781 4.31781 4.31781 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232800.0 - 197 - 1TET C1 1 4.382 2.972 -0.323 - 1TET O1 2 4.311 2.996 -0.416 - 1TET C2 3 4.316 2.997 -0.192 - 1TET C3 4 4.189 3.051 -0.174 - 1TET C4 5 4.128 3.068 -0.042 - 1TET C5 6 4.205 3.043 0.072 - 1TET C6 7 4.148 3.072 0.201 - 1TET C7 8 4.014 3.038 0.241 - 1TET C8 9 3.968 3.077 0.373 - 1TET C9 10 4.051 3.141 0.462 - 1TET O2 11 3.987 3.166 0.582 - 1TET C10 12 4.077 3.231 0.681 - 1TET C11 13 4.181 3.173 0.425 - 1TET C12 14 4.232 3.137 0.293 - 1TET C13 15 3.931 2.942 0.156 - 1TET C14 16 3.977 2.818 0.112 - 1TET C15 17 3.890 2.733 0.038 - 1TET C16 18 3.762 2.782 -0.003 - 1TET C17 19 3.720 2.912 0.029 - 1TET C18 20 3.807 2.988 0.112 - 1TET C19 21 3.594 2.962 -0.035 - 1TET N1 22 3.623 3.085 -0.111 - 1TET C20 23 3.496 2.991 0.081 - 1TET C21 24 4.339 3.001 0.060 - 1TET C22 25 4.386 2.971 -0.063 - 1TET H1 26 4.131 3.083 -0.260 - 1TET H2 27 4.027 3.107 -0.040 - 1TET H3 28 3.868 3.048 0.403 - 1TET H4 29 4.169 3.173 0.695 - 1TET H5 30 4.027 3.235 0.778 - 1TET H6 31 4.097 3.334 0.649 - 1TET H7 32 4.249 3.232 0.485 - 1TET H8 33 4.331 3.166 0.260 - 1TET H9 34 4.071 2.777 0.149 - 1TET H10 35 3.923 2.631 0.019 - 1TET H11 36 3.700 2.719 -0.067 - 1TET H12 37 3.777 3.090 0.136 - 1TET H13 38 3.556 2.888 -0.108 - 1TET H14 39 3.698 3.147 -0.079 - 1TET H15 40 3.407 3.044 0.050 - 1TET H16 41 3.545 3.061 0.150 - 1TET H17 42 3.475 2.894 0.127 - 1TET H18 43 4.412 2.996 0.141 - 1TET H19 44 4.487 2.934 -0.076 - 2TET C23 45 3.554 3.121 -0.219 - 2TET O3 46 3.454 3.061 -0.250 - 2TET C24 47 3.603 3.225 -0.311 - 2TET C25 48 3.703 3.312 -0.279 - 2TET C26 49 3.729 3.421 -0.366 - 2TET C27 50 3.665 3.439 -0.489 - 2TET C28 51 3.699 3.547 -0.583 - 2TET C29 52 3.829 3.568 -0.635 - 2TET C30 53 3.860 3.670 -0.719 - 2TET C31 54 3.755 3.758 -0.764 - 2TET O4 55 3.771 3.868 -0.843 - 2TET C32 56 3.901 3.905 -0.892 - 2TET C33 57 3.623 3.737 -0.722 - 2TET C34 58 3.596 3.632 -0.632 - 2TET C35 59 3.944 3.478 -0.590 - 2TET C36 60 3.932 3.343 -0.594 - 2TET C37 61 4.030 3.257 -0.554 - 2TET C38 62 4.148 3.310 -0.498 - 2TET C39 63 4.173 3.449 -0.504 - 2TET C40 64 4.071 3.533 -0.547 - 2TET C41 65 4.315 3.503 -0.471 - 2TET N2 66 4.303 3.604 -0.367 - 2TET C42 67 4.375 3.547 -0.596 - 2TET C43 68 3.557 3.344 -0.519 - 2TET C44 69 3.534 3.237 -0.436 - 2TET H20 70 3.762 3.301 -0.188 - 2TET H21 71 3.797 3.499 -0.334 - 2TET H22 72 3.964 3.676 -0.747 - 2TET H23 73 3.940 3.831 -0.963 - 2TET H24 74 3.979 3.917 -0.815 - 2TET H25 75 3.904 4.003 -0.940 - 2TET H26 76 3.537 3.796 -0.751 - 2TET H27 77 3.497 3.619 -0.589 - 2TET H28 78 3.847 3.286 -0.632 - 2TET H29 79 4.016 3.150 -0.552 - 2TET H30 80 4.221 3.244 -0.453 - 2TET H31 81 4.079 3.642 -0.546 - 2TET H32 82 4.374 3.418 -0.436 - 2TET H33 83 4.213 3.624 -0.323 - 2TET H34 84 4.480 3.574 -0.585 - 2TET H35 85 4.329 3.638 -0.633 - 2TET H36 86 4.366 3.479 -0.681 - 2TET H37 87 3.507 3.355 -0.615 - 2TET H38 88 3.451 3.174 -0.466 - 3TET C45 89 4.411 3.654 -0.303 - 3TET O5 90 4.521 3.616 -0.343 - 3TET C46 91 4.401 3.745 -0.188 - 3TET C47 92 4.279 3.770 -0.122 - 3TET C48 93 4.277 3.846 -0.005 - 3TET C49 94 4.392 3.904 0.055 - 3TET C50 95 4.389 3.977 0.180 - 3TET C51 96 4.325 3.936 0.299 - 3TET C52 97 4.331 4.019 0.411 - 3TET C53 98 4.400 4.143 0.408 - 3TET O6 99 4.402 4.228 0.518 - 3TET C54 100 4.355 4.178 0.641 - 3TET C55 101 4.467 4.180 0.288 - 3TET C56 102 4.463 4.101 0.180 - 3TET C57 103 4.248 3.808 0.303 - 3TET C58 104 4.307 3.686 0.264 - 3TET C59 105 4.231 3.565 0.271 - 3TET C60 106 4.103 3.565 0.336 - 3TET C61 107 4.064 3.681 0.393 - 3TET C62 108 4.130 3.802 0.373 - 3TET C63 109 3.934 3.680 0.466 - 3TET N3 110 3.835 3.719 0.371 - 3TET C64 111 3.935 3.772 0.586 - 3TET C65 112 4.508 3.882 -0.014 - 3TET C66 113 4.519 3.806 -0.134 - 3TET H39 114 4.186 3.727 -0.155 - 3TET H40 115 4.180 3.862 0.043 - 3TET H41 116 4.287 3.983 0.504 - 3TET H42 117 4.246 4.183 0.640 - 3TET H43 118 4.401 4.231 0.724 - 3TET H44 119 4.392 4.076 0.661 - 3TET H45 120 4.531 4.267 0.285 - 3TET H46 121 4.519 4.139 0.096 - 3TET H47 122 4.403 3.682 0.213 - 3TET H48 123 4.272 3.472 0.234 - 3TET H49 124 4.051 3.471 0.339 - 3TET H50 125 4.083 3.893 0.407 - 3TET H51 126 3.922 3.576 0.500 - 3TET H52 127 3.863 3.780 0.294 - 3TET H53 128 4.028 3.759 0.643 - 3TET H54 129 3.849 3.743 0.647 - 3TET H55 130 3.924 3.877 0.562 - 3TET H56 131 4.602 3.927 0.018 - 3TET H57 132 4.616 3.794 -0.178 - 4TET C67 133 3.708 3.677 0.377 - 4TET O7 134 3.688 3.601 0.464 - 4TET C68 135 3.602 3.725 0.286 - 4TET C69 136 3.467 3.707 0.329 - 4TET C70 137 3.366 3.748 0.245 - 4TET C71 138 3.387 3.805 0.119 - 4TET C72 139 3.274 3.840 0.035 - 4TET C73 140 3.247 3.969 -0.026 - 4TET C74 141 3.130 3.986 -0.108 - 4TET C75 142 3.045 3.883 -0.133 - 4TET O8 143 2.934 3.909 -0.207 - 4TET C76 144 2.884 3.807 -0.295 - 4TET C77 145 3.078 3.753 -0.087 - 4TET C78 146 3.188 3.735 0.003 - 4TET C79 147 3.331 4.087 -0.011 - 4TET C80 148 3.372 4.166 -0.120 - 4TET C81 149 3.456 4.273 -0.104 - 4TET C82 150 3.508 4.301 0.023 - 4TET C83 151 3.478 4.221 0.133 - 4TET C84 152 3.385 4.116 0.113 - 4TET C85 153 3.550 4.247 0.261 - 4TET N4 154 3.636 4.130 0.280 - 4TET C86 155 3.454 4.256 0.377 - 4TET C87 156 3.520 3.829 0.082 - 4TET C88 157 3.627 3.792 0.168 - 4TET H58 158 3.450 3.662 0.426 - 4TET H59 159 3.264 3.732 0.279 - 4TET H60 160 3.111 4.089 -0.135 - 4TET H61 161 2.806 3.850 -0.359 - 4TET H62 162 2.846 3.722 -0.239 - 4TET H63 163 2.960 3.768 -0.365 - 4TET H64 164 3.007 3.672 -0.099 - 4TET H65 165 3.205 3.637 0.046 - 4TET H66 166 3.321 4.145 -0.214 - 4TET H67 167 3.483 4.333 -0.190 - 4TET H68 168 3.577 4.382 0.041 - 4TET H69 169 3.358 4.055 0.199 - 4TET H70 170 3.594 4.348 0.256 - 4TET H71 171 3.601 4.044 0.322 - 4TET H72 172 3.395 4.164 0.383 - 4TET H73 173 3.392 4.343 0.355 - 4TET H74 174 3.510 4.266 0.471 - 4TET H75 175 3.552 3.880 -0.009 - 4TET H76 176 3.728 3.815 0.137 - 5CAP C89 177 4.552 2.857 -0.452 - 5CAP O9 178 4.505 2.902 -0.323 - 5CAP H77 179 4.602 2.948 -0.486 - 5CAP H78 180 4.478 2.822 -0.524 - 5CAP H79 181 4.631 2.783 -0.438 - 6CAP C90 182 3.888 4.099 -0.056 - 6CAP C91 183 3.932 4.184 0.067 - 6CAP C92 184 3.972 4.317 0.009 - 6CAP C93 185 4.064 4.128 0.130 - 6CAP O10 186 3.820 4.211 0.156 - 6CAP C94 187 3.764 4.118 0.228 - 6CAP O11 188 3.812 4.009 0.259 - 6CAP H80 189 3.860 4.000 -0.022 - 6CAP H81 190 3.972 4.082 -0.125 - 6CAP H82 191 3.803 4.147 -0.105 - 6CAP H83 192 4.050 4.321 -0.067 - 6CAP H84 193 4.011 4.385 0.086 - 6CAP H85 194 3.888 4.367 -0.041 - 6CAP H86 195 4.086 4.195 0.214 - 6CAP H87 196 4.061 4.021 0.152 - 6CAP H88 197 4.148 4.148 0.063 - 4.32299 4.32299 4.32299 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 233000.0 - 197 - 1TET C1 1 4.428 3.030 -0.336 - 1TET O1 2 4.360 3.013 -0.437 - 1TET C2 3 4.364 3.039 -0.205 - 1TET C3 4 4.225 3.070 -0.198 - 1TET C4 5 4.160 3.072 -0.069 - 1TET C5 6 4.231 3.049 0.051 - 1TET C6 7 4.177 3.060 0.188 - 1TET C7 8 4.053 3.005 0.226 - 1TET C8 9 4.000 3.041 0.353 - 1TET C9 10 4.074 3.112 0.450 - 1TET O2 11 4.019 3.141 0.572 - 1TET C10 12 4.094 3.118 0.691 - 1TET C11 13 4.204 3.159 0.410 - 1TET C12 14 4.248 3.143 0.278 - 1TET C13 15 3.968 2.925 0.139 - 1TET C14 16 4.025 2.809 0.084 - 1TET C15 17 3.940 2.727 0.005 - 1TET C16 18 3.807 2.760 -0.029 - 1TET C17 19 3.750 2.875 0.030 - 1TET C18 20 3.832 2.955 0.118 - 1TET C19 21 3.613 2.924 -0.018 - 1TET N1 22 3.621 3.042 -0.102 - 1TET C20 23 3.533 2.957 0.108 - 1TET C21 24 4.368 3.020 0.037 - 1TET C22 25 4.434 3.022 -0.089 - 1TET H1 26 4.166 3.098 -0.285 - 1TET H2 27 4.057 3.098 -0.047 - 1TET H3 28 3.899 3.009 0.381 - 1TET H4 29 4.055 3.042 0.759 - 1TET H5 30 4.097 3.208 0.753 - 1TET H6 31 4.199 3.097 0.672 - 1TET H7 32 4.276 3.208 0.475 - 1TET H8 33 4.341 3.195 0.257 - 1TET H9 34 4.126 2.777 0.103 - 1TET H10 35 3.988 2.638 -0.033 - 1TET H11 36 3.744 2.705 -0.098 - 1TET H12 37 3.793 3.043 0.168 - 1TET H13 38 3.559 2.844 -0.069 - 1TET H14 39 3.642 3.129 -0.054 - 1TET H15 40 3.428 2.984 0.094 - 1TET H16 41 3.576 3.042 0.160 - 1TET H17 42 3.537 2.873 0.178 - 1TET H18 43 4.426 3.006 0.128 - 1TET H19 44 4.541 3.007 -0.089 - 2TET C23 45 3.589 3.050 -0.236 - 2TET O3 46 3.559 2.951 -0.298 - 2TET C24 47 3.614 3.172 -0.313 - 2TET C25 48 3.718 3.257 -0.273 - 2TET C26 49 3.752 3.369 -0.344 - 2TET C27 50 3.680 3.399 -0.461 - 2TET C28 51 3.716 3.513 -0.551 - 2TET C29 52 3.848 3.552 -0.588 - 2TET C30 53 3.869 3.666 -0.667 - 2TET C31 54 3.761 3.741 -0.713 - 2TET O4 55 3.770 3.847 -0.800 - 2TET C32 56 3.896 3.912 -0.817 - 2TET C33 57 3.631 3.706 -0.673 - 2TET C34 58 3.608 3.593 -0.593 - 2TET C35 59 3.962 3.472 -0.566 - 2TET C36 60 3.952 3.333 -0.598 - 2TET C37 61 4.057 3.249 -0.574 - 2TET C38 62 4.177 3.297 -0.527 - 2TET C39 63 4.198 3.435 -0.516 - 2TET C40 64 4.087 3.521 -0.524 - 2TET C41 65 4.332 3.498 -0.480 - 2TET N2 66 4.316 3.576 -0.357 - 2TET C42 67 4.378 3.589 -0.591 - 2TET C43 68 3.575 3.316 -0.504 - 2TET C44 69 3.544 3.197 -0.431 - 2TET H20 70 3.774 3.235 -0.183 - 2TET H21 71 3.836 3.434 -0.322 - 2TET H22 72 3.971 3.688 -0.699 - 2TET H23 73 3.962 3.856 -0.882 - 2TET H24 74 3.944 3.932 -0.721 - 2TET H25 75 3.883 4.011 -0.861 - 2TET H26 76 3.546 3.769 -0.700 - 2TET H27 77 3.503 3.579 -0.572 - 2TET H28 78 3.861 3.287 -0.637 - 2TET H29 79 4.049 3.141 -0.583 - 2TET H30 80 4.262 3.234 -0.502 - 2TET H31 81 4.090 3.627 -0.496 - 2TET H32 82 4.409 3.422 -0.462 - 2TET H33 83 4.224 3.611 -0.329 - 2TET H34 84 4.482 3.620 -0.579 - 2TET H35 85 4.316 3.678 -0.584 - 2TET H36 86 4.358 3.545 -0.690 - 2TET H37 87 3.515 3.339 -0.592 - 2TET H38 88 3.453 3.144 -0.458 - 3TET C45 89 4.425 3.627 -0.285 - 3TET O5 90 4.537 3.605 -0.324 - 3TET C46 91 4.392 3.697 -0.163 - 3TET C47 92 4.264 3.741 -0.120 - 3TET C48 93 4.251 3.815 -0.004 - 3TET C49 94 4.362 3.845 0.074 - 3TET C50 95 4.340 3.934 0.185 - 3TET C51 96 4.261 3.903 0.301 - 3TET C52 97 4.249 4.011 0.395 - 3TET C53 98 4.315 4.137 0.383 - 3TET O6 99 4.308 4.235 0.481 - 3TET C54 100 4.202 4.218 0.582 - 3TET C55 101 4.398 4.158 0.273 - 3TET C56 102 4.411 4.051 0.182 - 3TET C57 103 4.191 3.774 0.323 - 3TET C58 104 4.255 3.652 0.295 - 3TET C59 105 4.188 3.532 0.325 - 3TET C60 106 4.058 3.529 0.374 - 3TET C61 107 3.994 3.649 0.412 - 3TET C62 108 4.061 3.770 0.382 - 3TET C63 109 3.853 3.646 0.471 - 3TET N3 110 3.760 3.706 0.384 - 3TET C64 111 3.857 3.729 0.612 - 3TET C65 112 4.489 3.808 0.034 - 3TET C66 113 4.504 3.732 -0.084 - 3TET H39 114 4.175 3.722 -0.179 - 3TET H40 115 4.154 3.840 0.039 - 3TET H41 116 4.186 3.984 0.480 - 3TET H42 117 4.227 4.135 0.648 - 3TET H43 118 4.107 4.207 0.530 - 3TET H44 119 4.188 4.310 0.639 - 3TET H45 120 4.456 4.249 0.255 - 3TET H46 121 4.479 4.069 0.099 - 3TET H47 122 4.352 3.657 0.247 - 3TET H48 123 4.243 3.441 0.305 - 3TET H49 124 4.009 3.434 0.393 - 3TET H50 125 4.004 3.861 0.394 - 3TET H51 126 3.825 3.543 0.497 - 3TET H52 127 3.797 3.741 0.296 - 3TET H53 128 3.944 3.693 0.666 - 3TET H54 129 3.766 3.717 0.672 - 3TET H55 130 3.860 3.837 0.595 - 3TET H56 131 4.581 3.824 0.091 - 3TET H57 132 4.603 3.698 -0.112 - 4TET C67 133 3.625 3.697 0.396 - 4TET O7 134 3.582 3.635 0.497 - 4TET C68 135 3.525 3.761 0.303 - 4TET C69 136 3.383 3.759 0.322 - 4TET C70 137 3.299 3.812 0.232 - 4TET C71 138 3.348 3.865 0.112 - 4TET C72 139 3.253 3.917 0.015 - 4TET C73 140 3.269 4.043 -0.048 - 4TET C74 141 3.175 4.083 -0.140 - 4TET C75 142 3.067 3.997 -0.180 - 4TET O8 143 2.980 4.045 -0.278 - 4TET C76 144 2.877 3.954 -0.321 - 4TET C77 145 3.046 3.878 -0.107 - 4TET C78 146 3.143 3.836 -0.012 - 4TET C79 147 3.382 4.141 -0.033 - 4TET C80 148 3.441 4.212 -0.140 - 4TET C81 149 3.540 4.306 -0.123 - 4TET C82 150 3.587 4.337 0.004 - 4TET C83 151 3.536 4.262 0.118 - 4TET C84 152 3.434 4.168 0.096 - 4TET C85 153 3.602 4.273 0.254 - 4TET N4 154 3.678 4.153 0.285 - 4TET C86 155 3.494 4.289 0.361 - 4TET C87 156 3.490 3.866 0.082 - 4TET C88 157 3.577 3.809 0.181 - 4TET H58 158 3.331 3.725 0.410 - 4TET H59 159 3.191 3.813 0.249 - 4TET H60 160 3.185 4.177 -0.192 - 4TET H61 161 2.811 3.995 -0.399 - 4TET H62 162 2.808 3.935 -0.238 - 4TET H63 163 2.917 3.860 -0.358 - 4TET H64 164 2.959 3.815 -0.125 - 4TET H65 165 3.124 3.743 0.041 - 4TET H66 166 3.416 4.185 -0.243 - 4TET H67 167 3.582 4.356 -0.210 - 4TET H68 168 3.666 4.410 0.018 - 4TET H69 169 3.394 4.109 0.178 - 4TET H70 170 3.671 4.358 0.261 - 4TET H71 171 3.639 4.075 0.337 - 4TET H72 172 3.446 4.193 0.382 - 4TET H73 173 3.416 4.358 0.329 - 4TET H74 174 3.541 4.320 0.455 - 4TET H75 175 3.527 3.914 -0.009 - 4TET H76 176 3.680 3.804 0.147 - 5CAP C89 177 4.626 2.948 -0.438 - 5CAP O9 178 4.565 3.015 -0.326 - 5CAP H77 179 4.734 2.935 -0.425 - 5CAP H78 180 4.617 3.004 -0.532 - 5CAP H79 181 4.577 2.851 -0.450 - 6CAP C90 182 3.907 4.038 -0.038 - 6CAP C91 183 3.955 4.161 0.043 - 6CAP C92 184 3.971 4.281 -0.060 - 6CAP C93 185 4.086 4.148 0.120 - 6CAP O10 186 3.852 4.205 0.133 - 6CAP C94 187 3.789 4.114 0.214 - 6CAP O11 188 3.828 4.003 0.244 - 6CAP H80 189 3.951 4.040 -0.137 - 6CAP H81 190 3.798 4.033 -0.049 - 6CAP H82 191 3.940 3.948 0.015 - 6CAP H83 192 4.058 4.272 -0.126 - 6CAP H84 193 3.977 4.371 0.002 - 6CAP H85 194 3.886 4.289 -0.129 - 6CAP H86 195 4.172 4.132 0.053 - 6CAP H87 196 4.108 4.239 0.176 - 6CAP H88 197 4.088 4.062 0.188 - 4.32665 4.32665 4.32665 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 233200.0 - 197 - 1TET C1 1 4.300 2.713 -0.242 - 1TET O1 2 4.189 2.709 -0.306 - 1TET C2 3 4.296 2.791 -0.115 - 1TET C3 4 4.391 2.773 -0.012 - 1TET C4 5 4.377 2.840 0.110 - 1TET C5 6 4.283 2.944 0.126 - 1TET C6 7 4.269 3.013 0.256 - 1TET C7 8 4.141 3.030 0.316 - 1TET C8 9 4.132 3.114 0.426 - 1TET C9 10 4.245 3.169 0.487 - 1TET O2 11 4.231 3.239 0.605 - 1TET C10 12 4.303 3.181 0.719 - 1TET C11 13 4.367 3.151 0.428 - 1TET C12 14 4.381 3.071 0.315 - 1TET C13 15 4.007 2.971 0.268 - 1TET C14 16 4.000 2.840 0.216 - 1TET C15 17 3.878 2.787 0.178 - 1TET C16 18 3.761 2.861 0.169 - 1TET C17 19 3.769 3.001 0.212 - 1TET C18 20 3.893 3.050 0.264 - 1TET C19 21 3.639 3.073 0.212 - 1TET N1 22 3.634 3.156 0.098 - 1TET C20 23 3.625 3.163 0.335 - 1TET C21 24 4.198 2.972 0.017 - 1TET C22 25 4.200 2.889 -0.093 - 1TET H1 26 4.471 2.701 -0.029 - 1TET H2 27 4.449 2.815 0.186 - 1TET H3 28 4.034 3.140 0.465 - 1TET H4 29 4.241 3.114 0.780 - 1TET H5 30 4.344 3.261 0.781 - 1TET H6 31 4.397 3.133 0.691 - 1TET H7 32 4.448 3.202 0.478 - 1TET H8 33 4.476 3.058 0.262 - 1TET H9 34 4.091 2.779 0.212 - 1TET H10 35 3.878 2.687 0.137 - 1TET H11 36 3.667 2.821 0.130 - 1TET H12 37 3.904 3.153 0.296 - 1TET H13 38 3.560 2.997 0.218 - 1TET H14 39 3.685 3.243 0.102 - 1TET H15 40 3.528 3.212 0.334 - 1TET H16 41 3.693 3.248 0.329 - 1TET H17 42 3.640 3.119 0.434 - 1TET H18 43 4.118 3.045 0.021 - 1TET H19 44 4.132 2.913 -0.174 - 2TET C23 45 3.543 3.133 -0.007 - 2TET O3 46 3.468 3.031 0.001 - 2TET C24 47 3.533 3.207 -0.138 - 2TET C25 48 3.598 3.333 -0.154 - 2TET C26 49 3.582 3.402 -0.277 - 2TET C27 50 3.502 3.351 -0.386 - 2TET C28 51 3.470 3.440 -0.500 - 2TET C29 52 3.568 3.512 -0.573 - 2TET C30 53 3.517 3.594 -0.680 - 2TET C31 54 3.384 3.598 -0.723 - 2TET O4 55 3.338 3.669 -0.833 - 2TET C32 56 3.433 3.707 -0.929 - 2TET C33 57 3.296 3.515 -0.656 - 2TET C34 58 3.336 3.440 -0.545 - 2TET C35 59 3.717 3.498 -0.550 - 2TET C36 60 3.774 3.369 -0.540 - 2TET C37 61 3.909 3.349 -0.502 - 2TET C38 62 3.993 3.459 -0.502 - 2TET C39 63 3.939 3.590 -0.526 - 2TET C40 64 3.800 3.605 -0.542 - 2TET C41 65 4.036 3.707 -0.530 - 2TET N2 66 4.091 3.710 -0.390 - 2TET C42 67 3.983 3.845 -0.571 - 2TET C43 68 3.442 3.230 -0.362 - 2TET C44 69 3.455 3.156 -0.244 - 2TET H20 70 3.651 3.384 -0.074 - 2TET H21 71 3.637 3.494 -0.294 - 2TET H22 72 3.589 3.657 -0.731 - 2TET H23 73 3.373 3.745 -1.012 - 2TET H24 74 3.497 3.628 -0.968 - 2TET H25 75 3.495 3.791 -0.899 - 2TET H26 76 3.192 3.506 -0.685 - 2TET H27 77 3.257 3.378 -0.504 - 2TET H28 78 3.702 3.288 -0.555 - 2TET H29 79 3.947 3.249 -0.482 - 2TET H30 80 4.100 3.443 -0.489 - 2TET H31 81 3.768 3.709 -0.543 - 2TET H32 82 4.115 3.675 -0.600 - 2TET H33 83 4.040 3.652 -0.324 - 2TET H34 84 4.063 3.919 -0.567 - 2TET H35 85 3.902 3.873 -0.504 - 2TET H36 86 3.950 3.845 -0.677 - 2TET H37 87 3.381 3.178 -0.435 - 2TET H38 88 3.409 3.058 -0.235 - 3TET C45 89 4.213 3.767 -0.361 - 3TET O5 90 4.288 3.794 -0.454 - 3TET C46 91 4.242 3.800 -0.219 - 3TET C47 92 4.370 3.841 -0.175 - 3TET C48 93 4.390 3.879 -0.043 - 3TET C49 94 4.287 3.886 0.052 - 3TET C50 95 4.315 3.934 0.194 - 3TET C51 96 4.257 3.878 0.312 - 3TET C52 97 4.277 3.944 0.432 - 3TET C53 98 4.367 4.055 0.445 - 3TET O6 99 4.380 4.118 0.570 - 3TET C54 100 4.512 4.130 0.622 - 3TET C55 101 4.422 4.105 0.330 - 3TET C56 102 4.399 4.040 0.208 - 3TET C57 103 4.191 3.750 0.314 - 3TET C58 104 4.254 3.630 0.268 - 3TET C59 105 4.194 3.505 0.279 - 3TET C60 106 4.066 3.496 0.338 - 3TET C61 107 3.996 3.612 0.362 - 3TET C62 108 4.057 3.738 0.353 - 3TET C63 109 3.847 3.608 0.390 - 3TET N3 110 3.782 3.681 0.279 - 3TET C64 111 3.806 3.674 0.518 - 3TET C65 112 4.159 3.838 0.012 - 3TET C66 113 4.138 3.799 -0.122 - 3TET H39 114 4.455 3.847 -0.243 - 3TET H40 115 4.492 3.902 -0.014 - 3TET H41 116 4.235 3.905 0.524 - 3TET H42 117 4.543 4.235 0.632 - 3TET H43 118 4.581 4.083 0.551 - 3TET H44 119 4.524 4.085 0.722 - 3TET H45 120 4.482 4.195 0.320 - 3TET H46 121 4.430 4.091 0.117 - 3TET H47 122 4.353 3.639 0.224 - 3TET H48 123 4.242 3.412 0.248 - 3TET H49 124 4.016 3.400 0.343 - 3TET H50 125 4.011 3.836 0.368 - 3TET H51 126 3.812 3.504 0.396 - 3TET H52 127 3.789 3.783 0.289 - 3TET H53 128 3.870 3.642 0.602 - 3TET H54 129 3.700 3.655 0.542 - 3TET H55 130 3.810 3.782 0.515 - 3TET H56 131 4.077 3.839 0.082 - 3TET H57 132 4.035 3.771 -0.140 - 4TET C67 133 3.725 3.625 0.168 - 4TET O7 134 3.722 3.506 0.169 - 4TET C68 135 3.697 3.708 0.044 - 4TET C69 136 3.584 3.682 -0.034 - 4TET C70 137 3.540 3.755 -0.143 - 4TET C71 138 3.613 3.868 -0.180 - 4TET C72 139 3.580 3.950 -0.303 - 4TET C73 140 3.596 4.089 -0.313 - 4TET C74 141 3.584 4.146 -0.445 - 4TET C75 142 3.536 4.071 -0.559 - 4TET O8 143 3.513 4.146 -0.670 - 4TET C76 144 3.439 4.093 -0.772 - 4TET C77 145 3.509 3.937 -0.538 - 4TET C78 146 3.525 3.879 -0.414 - 4TET C79 147 3.630 4.181 -0.200 - 4TET C80 148 3.727 4.281 -0.221 - 4TET C81 149 3.774 4.363 -0.116 - 4TET C82 150 3.720 4.343 0.015 - 4TET C83 151 3.613 4.248 0.035 - 4TET C84 152 3.568 4.170 -0.075 - 4TET C85 153 3.563 4.225 0.175 - 4TET N4 154 3.621 4.100 0.210 - 4TET C86 155 3.411 4.215 0.176 - 4TET C87 156 3.729 3.899 -0.109 - 4TET C88 157 3.771 3.821 0.006 - 4TET H58 158 3.516 3.600 -0.013 - 4TET H59 159 3.449 3.732 -0.198 - 4TET H60 160 3.605 4.250 -0.472 - 4TET H61 161 3.413 4.171 -0.843 - 4TET H62 162 3.347 4.058 -0.724 - 4TET H63 163 3.486 4.014 -0.831 - 4TET H64 164 3.482 3.874 -0.621 - 4TET H65 165 3.498 3.775 -0.405 - 4TET H66 166 3.781 4.301 -0.313 - 4TET H67 167 3.850 4.436 -0.142 - 4TET H68 168 3.758 4.402 0.098 - 4TET H69 169 3.482 4.104 -0.063 - 4TET H70 170 3.588 4.312 0.236 - 4TET H71 171 3.616 4.026 0.139 - 4TET H72 172 3.371 4.295 0.113 - 4TET H73 173 3.370 4.219 0.277 - 4TET H74 174 3.387 4.119 0.130 - 4TET H75 175 3.793 3.981 -0.135 - 4TET H76 176 3.861 3.852 0.058 - 5CAP C89 177 4.411 2.615 -0.424 - 5CAP O9 178 4.412 2.657 -0.287 - 5CAP H77 179 4.507 2.566 -0.441 - 5CAP H78 180 4.397 2.708 -0.479 - 5CAP H79 181 4.324 2.552 -0.445 - 6CAP C90 182 3.980 4.361 0.369 - 6CAP C91 183 3.935 4.212 0.357 - 6CAP C92 184 3.960 4.155 0.497 - 6CAP C93 185 4.036 4.140 0.262 - 6CAP O10 186 3.803 4.209 0.310 - 6CAP C94 187 3.743 4.097 0.275 - 6CAP O11 188 3.783 3.982 0.302 - 6CAP H80 189 3.944 4.405 0.275 - 6CAP H81 190 4.089 4.364 0.374 - 6CAP H82 191 3.939 4.417 0.454 - 6CAP H83 192 3.930 4.050 0.508 - 6CAP H84 193 3.910 4.214 0.573 - 6CAP H85 194 4.067 4.163 0.520 - 6CAP H86 195 4.141 4.149 0.288 - 6CAP H87 196 4.019 4.032 0.256 - 6CAP H88 197 4.023 4.183 0.162 - 4.32655 4.32655 4.32655 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234200.0 - 197 - 1TET C1 1 4.620 3.092 0.031 - 1TET O1 2 4.620 3.057 -0.087 - 1TET C2 3 4.485 3.108 0.106 - 1TET C3 4 4.364 3.110 0.033 - 1TET C4 5 4.240 3.115 0.100 - 1TET C5 6 4.237 3.125 0.242 - 1TET C6 7 4.110 3.137 0.310 - 1TET C7 8 3.992 3.062 0.279 - 1TET C8 9 3.865 3.101 0.330 - 1TET C9 10 3.854 3.209 0.415 - 1TET O2 11 3.741 3.239 0.481 - 1TET C10 12 3.612 3.237 0.410 - 1TET C11 13 3.973 3.272 0.458 - 1TET C12 14 4.096 3.246 0.405 - 1TET C13 15 4.001 2.944 0.188 - 1TET C14 16 4.098 2.844 0.211 - 1TET C15 17 4.119 2.738 0.128 - 1TET C16 18 4.030 2.723 0.014 - 1TET C17 19 3.927 2.816 -0.008 - 1TET C18 20 3.913 2.922 0.083 - 1TET C19 21 3.820 2.799 -0.108 - 1TET N1 22 3.819 2.912 -0.195 - 1TET C20 23 3.691 2.762 -0.039 - 1TET C21 24 4.366 3.111 0.307 - 1TET C22 25 4.483 3.098 0.246 - 1TET H1 26 4.364 3.109 -0.075 - 1TET H2 27 4.153 3.116 0.036 - 1TET H3 28 3.777 3.044 0.300 - 1TET H4 29 3.571 3.137 0.421 - 1TET H5 30 3.624 3.259 0.303 - 1TET H6 31 3.545 3.306 0.460 - 1TET H7 32 3.959 3.357 0.524 - 1TET H8 33 4.179 3.302 0.444 - 1TET H9 34 4.171 2.843 0.292 - 1TET H10 35 4.196 2.664 0.140 - 1TET H11 36 4.053 2.643 -0.056 - 1TET H12 37 3.833 2.993 0.066 - 1TET H13 38 3.848 2.717 -0.177 - 1TET H14 39 3.864 2.993 -0.152 - 1TET H15 40 3.696 2.667 0.016 - 1TET H16 41 3.611 2.749 -0.114 - 1TET H17 42 3.650 2.836 0.031 - 1TET H18 43 4.372 3.125 0.415 - 1TET H19 44 4.572 3.084 0.308 - 2TET C23 45 3.750 2.927 -0.315 - 2TET O3 46 3.691 2.832 -0.363 - 2TET C24 47 3.745 3.060 -0.383 - 2TET C25 48 3.830 3.163 -0.344 - 2TET C26 49 3.827 3.293 -0.393 - 2TET C27 50 3.725 3.327 -0.487 - 2TET C28 51 3.707 3.464 -0.524 - 2TET C29 52 3.808 3.554 -0.565 - 2TET C30 53 3.774 3.686 -0.586 - 2TET C31 54 3.648 3.737 -0.576 - 2TET O4 55 3.620 3.869 -0.605 - 2TET C32 56 3.480 3.909 -0.605 - 2TET C33 57 3.549 3.645 -0.526 - 2TET C34 58 3.575 3.516 -0.506 - 2TET C35 59 3.953 3.516 -0.590 - 2TET C36 60 3.986 3.391 -0.650 - 2TET C37 61 4.113 3.348 -0.665 - 2TET C38 62 4.215 3.428 -0.617 - 2TET C39 63 4.193 3.557 -0.562 - 2TET C40 64 4.058 3.598 -0.546 - 2TET C41 65 4.310 3.638 -0.518 - 2TET N2 66 4.303 3.664 -0.378 - 2TET C42 67 4.319 3.771 -0.598 - 2TET C43 68 3.639 3.225 -0.532 - 2TET C44 69 3.652 3.095 -0.483 - 2TET H20 70 3.901 3.128 -0.269 - 2TET H21 71 3.895 3.364 -0.350 - 2TET H22 72 3.860 3.746 -0.615 - 2TET H23 73 3.477 4.011 -0.647 - 2TET H24 74 3.443 3.914 -0.502 - 2TET H25 75 3.417 3.846 -0.666 - 2TET H26 76 3.449 3.679 -0.502 - 2TET H27 77 3.493 3.454 -0.471 - 2TET H28 78 3.903 3.326 -0.678 - 2TET H29 79 4.131 3.249 -0.704 - 2TET H30 80 4.313 3.384 -0.625 - 2TET H31 81 4.043 3.690 -0.489 - 2TET H32 82 4.403 3.582 -0.534 - 2TET H33 83 4.213 3.665 -0.329 - 2TET H34 84 4.410 3.827 -0.578 - 2TET H35 85 4.226 3.828 -0.593 - 2TET H36 86 4.340 3.741 -0.701 - 2TET H37 87 3.559 3.248 -0.602 - 2TET H38 88 3.578 3.025 -0.520 - 3TET C45 89 4.415 3.701 -0.301 - 3TET O5 90 4.532 3.693 -0.346 - 3TET C46 91 4.402 3.763 -0.167 - 3TET C47 92 4.271 3.794 -0.119 - 3TET C48 93 4.247 3.847 0.010 - 3TET C49 94 4.351 3.869 0.097 - 3TET C50 95 4.325 3.924 0.230 - 3TET C51 96 4.237 3.863 0.323 - 3TET C52 97 4.218 3.917 0.447 - 3TET C53 98 4.289 4.028 0.491 - 3TET O6 99 4.278 4.098 0.609 - 3TET C54 100 4.230 4.025 0.723 - 3TET C55 101 4.383 4.088 0.401 - 3TET C56 102 4.398 4.041 0.270 - 3TET C57 103 4.165 3.737 0.296 - 3TET C58 104 4.241 3.629 0.251 - 3TET C59 105 4.172 3.518 0.216 - 3TET C60 106 4.033 3.502 0.235 - 3TET C61 107 3.960 3.607 0.292 - 3TET C62 108 4.025 3.733 0.311 - 3TET C63 109 3.818 3.585 0.318 - 3TET N3 110 3.745 3.661 0.219 - 3TET C64 111 3.785 3.639 0.461 - 3TET C65 112 4.480 3.838 0.055 - 3TET C66 113 4.509 3.790 -0.074 - 3TET H39 114 4.185 3.777 -0.182 - 3TET H40 115 4.144 3.856 0.042 - 3TET H41 116 4.146 3.866 0.510 - 3TET H42 117 4.263 3.921 0.720 - 3TET H43 118 4.121 4.022 0.723 - 3TET H44 119 4.264 4.070 0.816 - 3TET H45 120 4.431 4.180 0.429 - 3TET H46 121 4.463 4.088 0.196 - 3TET H47 122 4.349 3.632 0.240 - 3TET H48 123 4.228 3.430 0.183 - 3TET H49 124 3.990 3.403 0.221 - 3TET H50 125 3.965 3.816 0.347 - 3TET H51 126 3.795 3.479 0.317 - 3TET H52 127 3.755 3.762 0.225 - 3TET H53 128 3.859 3.612 0.537 - 3TET H54 129 3.692 3.591 0.495 - 3TET H55 130 3.779 3.747 0.453 - 3TET H56 131 4.565 3.858 0.119 - 3TET H57 132 4.614 3.783 -0.103 - 4TET C67 133 3.623 3.617 0.172 - 4TET O7 134 3.572 3.509 0.204 - 4TET C68 135 3.549 3.708 0.085 - 4TET C69 136 3.410 3.690 0.075 - 4TET C70 137 3.329 3.769 -0.009 - 4TET C71 138 3.388 3.860 -0.095 - 4TET C72 139 3.313 3.929 -0.203 - 4TET C73 140 3.325 4.064 -0.238 - 4TET C74 141 3.272 4.103 -0.358 - 4TET C75 142 3.205 4.019 -0.451 - 4TET O8 143 3.157 4.062 -0.572 - 4TET C76 144 3.118 3.964 -0.669 - 4TET C77 145 3.187 3.888 -0.406 - 4TET C78 146 3.249 3.843 -0.288 - 4TET C79 147 3.408 4.161 -0.160 - 4TET C80 148 3.500 4.250 -0.222 - 4TET C81 149 3.577 4.329 -0.140 - 4TET C82 150 3.570 4.326 0.001 - 4TET C83 151 3.490 4.231 0.061 - 4TET C84 152 3.410 4.152 -0.018 - 4TET C85 153 3.493 4.211 0.209 - 4TET N4 154 3.563 4.089 0.244 - 4TET C86 155 3.359 4.192 0.273 - 4TET C87 156 3.525 3.875 -0.087 - 4TET C88 157 3.604 3.807 0.006 - 4TET H58 158 3.353 3.618 0.134 - 4TET H59 159 3.222 3.754 -0.015 - 4TET H60 160 3.283 4.209 -0.380 - 4TET H61 161 3.090 4.019 -0.759 - 4TET H62 162 3.029 3.906 -0.642 - 4TET H63 163 3.199 3.892 -0.686 - 4TET H64 164 3.124 3.813 -0.453 - 4TET H65 165 3.229 3.741 -0.259 - 4TET H66 166 3.504 4.261 -0.331 - 4TET H67 167 3.633 4.407 -0.190 - 4TET H68 168 3.634 4.387 0.064 - 4TET H69 169 3.347 4.082 0.036 - 4TET H70 170 3.535 4.301 0.254 - 4TET H71 171 3.524 4.010 0.192 - 4TET H72 172 3.310 4.097 0.247 - 4TET H73 173 3.298 4.277 0.245 - 4TET H74 174 3.377 4.184 0.380 - 4TET H75 175 3.577 3.938 -0.157 - 4TET H76 176 3.708 3.837 0.013 - 5CAP C89 177 4.853 3.106 0.026 - 5CAP O9 178 4.735 3.114 0.104 - 5CAP H77 179 4.844 3.136 -0.079 - 5CAP H78 180 4.876 2.999 0.019 - 5CAP H79 181 4.939 3.150 0.078 - 6CAP C90 182 4.004 4.102 0.165 - 6CAP C91 183 3.920 4.194 0.259 - 6CAP C92 184 3.943 4.341 0.234 - 6CAP C93 185 3.953 4.168 0.404 - 6CAP O10 186 3.777 4.190 0.243 - 6CAP C94 187 3.704 4.078 0.253 - 6CAP O11 188 3.749 3.965 0.260 - 6CAP H80 189 3.983 3.997 0.184 - 6CAP H81 190 4.111 4.117 0.180 - 6CAP H82 191 3.972 4.132 0.065 - 6CAP H83 192 3.889 4.401 0.306 - 6CAP H84 193 3.903 4.380 0.140 - 6CAP H85 194 4.049 4.368 0.243 - 6CAP H86 195 3.917 4.066 0.426 - 6CAP H87 196 4.058 4.187 0.426 - 6CAP H88 197 3.897 4.233 0.472 - 4.32301 4.32301 4.32301 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234400.0 - 197 - 1TET C1 1 4.266 2.928 -0.440 - 1TET O1 2 4.178 2.957 -0.524 - 1TET C2 3 4.241 2.945 -0.294 - 1TET C3 4 4.128 3.000 -0.236 - 1TET C4 5 4.108 3.011 -0.099 - 1TET C5 6 4.212 2.965 -0.003 - 1TET C6 7 4.194 2.990 0.138 - 1TET C7 8 4.067 2.975 0.208 - 1TET C8 9 4.060 3.028 0.341 - 1TET C9 10 4.167 3.093 0.399 - 1TET O2 11 4.145 3.153 0.516 - 1TET C10 12 4.243 3.240 0.565 - 1TET C11 13 4.292 3.101 0.331 - 1TET C12 14 4.298 3.055 0.205 - 1TET C13 15 3.949 2.907 0.151 - 1TET C14 16 3.971 2.776 0.096 - 1TET C15 17 3.859 2.709 0.046 - 1TET C16 18 3.735 2.768 0.052 - 1TET C17 19 3.713 2.903 0.099 - 1TET C18 20 3.821 2.968 0.154 - 1TET C19 21 3.572 2.966 0.090 - 1TET N1 22 3.595 3.100 0.039 - 1TET C20 23 3.507 2.977 0.220 - 1TET C21 24 4.325 2.914 -0.063 - 1TET C22 25 4.342 2.902 -0.205 - 1TET H1 26 4.046 3.045 -0.291 - 1TET H2 27 4.020 3.060 -0.058 - 1TET H3 28 3.967 3.019 0.397 - 1TET H4 29 4.226 3.286 0.663 - 1TET H5 30 4.265 3.316 0.490 - 1TET H6 31 4.339 3.189 0.574 - 1TET H7 32 4.377 3.159 0.365 - 1TET H8 33 4.391 3.069 0.149 - 1TET H9 34 4.065 2.725 0.084 - 1TET H10 35 3.872 2.616 -0.007 - 1TET H11 36 3.650 2.716 0.007 - 1TET H12 37 3.811 3.070 0.192 - 1TET H13 38 3.512 2.912 0.018 - 1TET H14 39 3.691 3.134 0.035 - 1TET H15 40 3.484 2.879 0.263 - 1TET H16 41 3.413 3.035 0.217 - 1TET H17 42 3.568 3.033 0.293 - 1TET H18 43 4.410 2.878 -0.005 - 1TET H19 44 4.427 2.854 -0.249 - 2TET C23 45 3.508 3.161 -0.048 - 2TET O3 46 3.404 3.107 -0.069 - 2TET C24 47 3.568 3.257 -0.148 - 2TET C25 48 3.687 3.334 -0.125 - 2TET C26 49 3.730 3.445 -0.208 - 2TET C27 50 3.646 3.486 -0.311 - 2TET C28 51 3.676 3.606 -0.385 - 2TET C29 52 3.800 3.622 -0.459 - 2TET C30 53 3.825 3.746 -0.520 - 2TET C31 54 3.723 3.848 -0.526 - 2TET O4 55 3.768 3.958 -0.592 - 2TET C32 56 3.666 4.041 -0.643 - 2TET C33 57 3.605 3.830 -0.455 - 2TET C34 58 3.584 3.709 -0.384 - 2TET C35 59 3.897 3.516 -0.465 - 2TET C36 60 3.868 3.385 -0.487 - 2TET C37 61 3.973 3.291 -0.493 - 2TET C38 62 4.109 3.339 -0.483 - 2TET C39 63 4.143 3.468 -0.484 - 2TET C40 64 4.035 3.558 -0.475 - 2TET C41 65 4.287 3.512 -0.488 - 2TET N2 66 4.301 3.592 -0.360 - 2TET C42 67 4.321 3.575 -0.623 - 2TET C43 68 3.537 3.405 -0.343 - 2TET C44 69 3.495 3.293 -0.262 - 2TET H20 70 3.744 3.313 -0.033 - 2TET H21 71 3.815 3.507 -0.183 - 2TET H22 72 3.914 3.771 -0.578 - 2TET H23 73 3.702 4.122 -0.708 - 2TET H24 74 3.613 4.099 -0.567 - 2TET H25 75 3.596 3.983 -0.704 - 2TET H26 76 3.526 3.905 -0.453 - 2TET H27 77 3.488 3.709 -0.334 - 2TET H28 78 3.766 3.352 -0.496 - 2TET H29 79 3.953 3.186 -0.514 - 2TET H30 80 4.188 3.265 -0.483 - 2TET H31 81 4.065 3.662 -0.478 - 2TET H32 82 4.353 3.425 -0.476 - 2TET H33 83 4.214 3.607 -0.309 - 2TET H34 84 4.429 3.595 -0.625 - 2TET H35 85 4.264 3.667 -0.632 - 2TET H36 86 4.292 3.509 -0.706 - 2TET H37 87 3.480 3.436 -0.428 - 2TET H38 88 3.403 3.242 -0.288 - 3TET C45 89 4.419 3.615 -0.295 - 3TET O5 90 4.519 3.570 -0.345 - 3TET C46 91 4.413 3.700 -0.181 - 3TET C47 92 4.289 3.734 -0.118 - 3TET C48 93 4.288 3.813 -0.003 - 3TET C49 94 4.411 3.865 0.058 - 3TET C50 95 4.409 3.963 0.165 - 3TET C51 96 4.331 3.950 0.287 - 3TET C52 97 4.321 4.053 0.375 - 3TET C53 98 4.399 4.166 0.365 - 3TET O6 99 4.379 4.261 0.458 - 3TET C54 100 4.409 4.399 0.421 - 3TET C55 101 4.490 4.175 0.254 - 3TET C56 102 4.491 4.075 0.153 - 3TET C57 103 4.260 3.825 0.308 - 3TET C58 104 4.330 3.702 0.312 - 3TET C59 105 4.274 3.580 0.355 - 3TET C60 106 4.135 3.583 0.388 - 3TET C61 107 4.060 3.699 0.390 - 3TET C62 108 4.124 3.818 0.355 - 3TET C63 109 3.918 3.704 0.452 - 3TET N3 110 3.827 3.738 0.346 - 3TET C64 111 3.899 3.801 0.567 - 3TET C65 112 4.533 3.833 -0.003 - 3TET C66 113 4.532 3.753 -0.119 - 3TET H39 114 4.197 3.708 -0.170 - 3TET H40 115 4.194 3.852 0.035 - 3TET H41 116 4.256 4.037 0.461 - 3TET H42 117 4.388 4.425 0.317 - 3TET H43 118 4.514 4.424 0.440 - 3TET H44 119 4.344 4.465 0.478 - 3TET H45 120 4.558 4.258 0.235 - 3TET H46 121 4.563 4.085 0.072 - 3TET H47 122 4.431 3.701 0.273 - 3TET H48 123 4.336 3.491 0.348 - 3TET H49 124 4.095 3.487 0.418 - 3TET H50 125 4.060 3.903 0.375 - 3TET H51 126 3.894 3.604 0.489 - 3TET H52 127 3.845 3.820 0.288 - 3TET H53 128 3.945 3.752 0.654 - 3TET H54 129 3.793 3.823 0.575 - 3TET H55 130 3.950 3.895 0.545 - 3TET H56 131 4.625 3.873 0.038 - 3TET H57 132 4.628 3.725 -0.161 - 4TET C67 133 3.702 3.681 0.332 - 4TET O7 134 3.659 3.611 0.419 - 4TET C68 135 3.607 3.721 0.227 - 4TET C69 136 3.469 3.708 0.238 - 4TET C70 137 3.383 3.727 0.130 - 4TET C71 138 3.433 3.763 0.007 - 4TET C72 139 3.349 3.771 -0.109 - 4TET C73 140 3.341 3.890 -0.185 - 4TET C74 141 3.267 3.885 -0.310 - 4TET C75 142 3.204 3.770 -0.354 - 4TET O8 143 3.146 3.776 -0.482 - 4TET C76 144 3.048 3.676 -0.518 - 4TET C77 145 3.206 3.657 -0.273 - 4TET C78 146 3.270 3.658 -0.148 - 4TET C79 147 3.402 4.026 -0.143 - 4TET C80 148 3.472 4.108 -0.234 - 4TET C81 149 3.537 4.226 -0.191 - 4TET C82 150 3.539 4.253 -0.054 - 4TET C83 151 3.475 4.171 0.039 - 4TET C84 152 3.406 4.062 -0.007 - 4TET C85 153 3.496 4.200 0.190 - 4TET N4 154 3.577 4.099 0.246 - 4TET C86 155 3.366 4.192 0.261 - 4TET C87 156 3.573 3.779 -0.005 - 4TET C88 157 3.660 3.755 0.103 - 4TET H58 158 3.429 3.671 0.332 - 4TET H59 159 3.276 3.706 0.136 - 4TET H60 160 3.260 3.974 -0.372 - 4TET H61 161 2.989 3.704 -0.605 - 4TET H62 162 2.976 3.650 -0.441 - 4TET H63 163 3.103 3.583 -0.539 - 4TET H64 164 3.150 3.567 -0.299 - 4TET H65 165 3.272 3.579 -0.073 - 4TET H66 166 3.468 4.082 -0.339 - 4TET H67 167 3.589 4.292 -0.260 - 4TET H68 168 3.581 4.347 -0.022 - 4TET H69 169 3.355 3.997 0.063 - 4TET H70 170 3.540 4.300 0.205 - 4TET H71 171 3.539 4.005 0.243 - 4TET H72 172 3.367 4.240 0.360 - 4TET H73 173 3.338 4.087 0.270 - 4TET H74 174 3.288 4.243 0.204 - 4TET H75 175 3.627 3.806 -0.095 - 4TET H76 176 3.767 3.770 0.089 - 5CAP C89 177 4.391 2.839 -0.618 - 5CAP O9 178 4.385 2.868 -0.479 - 5CAP H77 179 4.371 2.930 -0.676 - 5CAP H78 180 4.308 2.775 -0.651 - 5CAP H79 181 4.486 2.798 -0.650 - 6CAP C90 182 4.018 4.160 0.131 - 6CAP C91 183 3.924 4.247 0.213 - 6CAP C92 184 3.937 4.391 0.167 - 6CAP C93 185 3.967 4.240 0.360 - 6CAP O10 186 3.782 4.224 0.196 - 6CAP C94 187 3.719 4.108 0.244 - 6CAP O11 188 3.777 4.004 0.281 - 6CAP H80 189 4.006 4.055 0.160 - 6CAP H81 190 4.126 4.179 0.146 - 6CAP H82 191 3.997 4.169 0.024 - 6CAP H83 192 4.040 4.426 0.157 - 6CAP H84 193 3.887 4.462 0.233 - 6CAP H85 194 3.888 4.403 0.069 - 6CAP H86 195 4.057 4.298 0.382 - 6CAP H87 196 3.890 4.274 0.430 - 6CAP H88 197 3.991 4.136 0.388 - 4.31688 4.31688 4.31688 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234800.0 - 197 - 1TET C1 1 3.974 2.453 -0.160 - 1TET O1 2 3.878 2.460 -0.233 - 1TET C2 3 4.020 2.577 -0.088 - 1TET C3 4 3.945 2.695 -0.103 - 1TET C4 5 3.987 2.820 -0.048 - 1TET C5 6 4.106 2.825 0.025 - 1TET C6 7 4.156 2.949 0.093 - 1TET C7 8 4.070 3.025 0.176 - 1TET C8 9 4.128 3.127 0.254 - 1TET C9 10 4.263 3.168 0.236 - 1TET O2 11 4.312 3.266 0.316 - 1TET C10 12 4.441 3.256 0.369 - 1TET C11 13 4.341 3.096 0.145 - 1TET C12 14 4.283 2.991 0.076 - 1TET C13 15 3.927 2.997 0.199 - 1TET C14 16 3.894 2.875 0.255 - 1TET C15 17 3.760 2.848 0.290 - 1TET C16 18 3.657 2.946 0.271 - 1TET C17 19 3.690 3.071 0.219 - 1TET C18 20 3.827 3.092 0.182 - 1TET C19 21 3.592 3.189 0.209 - 1TET N1 22 3.619 3.253 0.075 - 1TET C20 23 3.607 3.290 0.321 - 1TET C21 24 4.174 2.703 0.050 - 1TET C22 25 4.136 2.584 -0.011 - 1TET H1 26 3.860 2.703 -0.170 - 1TET H2 27 3.927 2.908 -0.068 - 1TET H3 28 4.072 3.182 0.329 - 1TET H4 29 4.516 3.305 0.307 - 1TET H5 30 4.477 3.154 0.380 - 1TET H6 31 4.451 3.294 0.471 - 1TET H7 32 4.442 3.134 0.134 - 1TET H8 33 4.347 2.932 0.013 - 1TET H9 34 3.973 2.807 0.284 - 1TET H10 35 3.738 2.755 0.340 - 1TET H11 36 3.554 2.935 0.305 - 1TET H12 37 3.862 3.191 0.153 - 1TET H13 38 3.492 3.147 0.218 - 1TET H14 39 3.717 3.276 0.058 - 1TET H15 40 3.552 3.384 0.308 - 1TET H16 41 3.712 3.320 0.327 - 1TET H17 42 3.570 3.253 0.416 - 1TET H18 43 4.261 2.694 0.115 - 1TET H19 44 4.200 2.497 -0.005 - 2TET C23 45 3.529 3.322 0.000 - 2TET O3 46 3.411 3.300 0.012 - 2TET C24 47 3.574 3.415 -0.108 - 2TET C25 48 3.700 3.475 -0.104 - 2TET C26 49 3.739 3.566 -0.205 - 2TET C27 50 3.652 3.592 -0.311 - 2TET C28 51 3.691 3.679 -0.420 - 2TET C29 52 3.800 3.655 -0.505 - 2TET C30 53 3.820 3.736 -0.616 - 2TET C31 54 3.730 3.836 -0.654 - 2TET O4 55 3.745 3.932 -0.756 - 2TET C32 56 3.847 3.901 -0.851 - 2TET C33 57 3.618 3.852 -0.570 - 2TET C34 58 3.595 3.777 -0.453 - 2TET C35 59 3.890 3.539 -0.483 - 2TET C36 60 3.841 3.411 -0.459 - 2TET C37 61 3.938 3.307 -0.452 - 2TET C38 62 4.075 3.331 -0.467 - 2TET C39 63 4.125 3.455 -0.481 - 2TET C40 64 4.030 3.559 -0.486 - 2TET C41 65 4.269 3.484 -0.489 - 2TET N2 66 4.295 3.592 -0.399 - 2TET C42 67 4.304 3.516 -0.635 - 2TET C43 68 3.528 3.529 -0.318 - 2TET C44 69 3.492 3.442 -0.218 - 2TET H20 70 3.762 3.458 -0.017 - 2TET H21 71 3.837 3.614 -0.208 - 2TET H22 72 3.910 3.721 -0.676 - 2TET H23 73 3.850 3.987 -0.918 - 2TET H24 74 3.824 3.804 -0.897 - 2TET H25 75 3.948 3.889 -0.812 - 2TET H26 76 3.535 3.919 -0.592 - 2TET H27 77 3.510 3.805 -0.391 - 2TET H28 78 3.736 3.383 -0.454 - 2TET H29 79 3.913 3.202 -0.440 - 2TET H30 80 4.132 3.239 -0.457 - 2TET H31 81 4.058 3.660 -0.515 - 2TET H32 82 4.330 3.403 -0.449 - 2TET H33 83 4.216 3.618 -0.341 - 2TET H34 84 4.410 3.541 -0.641 - 2TET H35 85 4.246 3.602 -0.667 - 2TET H36 86 4.280 3.432 -0.702 - 2TET H37 87 3.461 3.545 -0.402 - 2TET H38 88 3.396 3.391 -0.222 - 3TET C45 89 4.415 3.639 -0.359 - 3TET O5 90 4.519 3.598 -0.411 - 3TET C46 91 4.420 3.725 -0.241 - 3TET C47 92 4.305 3.769 -0.178 - 3TET C48 93 4.305 3.871 -0.082 - 3TET C49 94 4.425 3.927 -0.042 - 3TET C50 95 4.425 4.036 0.060 - 3TET C51 96 4.359 4.020 0.188 - 3TET C52 97 4.355 4.134 0.270 - 3TET C53 98 4.415 4.257 0.230 - 3TET O6 99 4.428 4.368 0.314 - 3TET C54 100 4.393 4.371 0.449 - 3TET C55 101 4.477 4.277 0.105 - 3TET C56 102 4.476 4.165 0.016 - 3TET C57 103 4.309 3.887 0.237 - 3TET C58 104 4.369 3.764 0.212 - 3TET C59 105 4.325 3.642 0.271 - 3TET C60 106 4.208 3.650 0.350 - 3TET C61 107 4.138 3.767 0.365 - 3TET C62 108 4.188 3.886 0.308 - 3TET C63 109 4.000 3.753 0.432 - 3TET N3 110 3.891 3.751 0.332 - 3TET C64 111 3.972 3.871 0.525 - 3TET C65 112 4.548 3.875 -0.093 - 3TET C66 113 4.542 3.780 -0.197 - 3TET H39 114 4.209 3.728 -0.208 - 3TET H40 115 4.215 3.911 -0.038 - 3TET H41 116 4.307 4.130 0.368 - 3TET H42 117 4.289 4.407 0.457 - 3TET H43 118 4.465 4.436 0.499 - 3TET H44 119 4.396 4.276 0.503 - 3TET H45 120 4.533 4.367 0.085 - 3TET H46 121 4.528 4.185 -0.077 - 3TET H47 122 4.456 3.755 0.147 - 3TET H48 123 4.381 3.550 0.260 - 3TET H49 124 4.176 3.558 0.401 - 3TET H50 125 4.128 3.976 0.313 - 3TET H51 126 3.992 3.661 0.491 - 3TET H52 127 3.905 3.822 0.259 - 3TET H53 128 4.056 3.878 0.595 - 3TET H54 129 3.878 3.848 0.577 - 3TET H55 130 3.960 3.969 0.477 - 3TET H56 131 4.645 3.911 -0.061 - 3TET H57 132 4.629 3.756 -0.257 - 4TET C67 133 3.778 3.681 0.332 - 4TET O7 134 3.766 3.605 0.422 - 4TET C68 135 3.671 3.695 0.236 - 4TET C69 136 3.542 3.651 0.267 - 4TET C70 137 3.437 3.676 0.182 - 4TET C71 138 3.452 3.740 0.055 - 4TET C72 139 3.339 3.738 -0.040 - 4TET C73 140 3.308 3.849 -0.119 - 4TET C74 141 3.185 3.846 -0.189 - 4TET C75 142 3.098 3.739 -0.194 - 4TET O8 143 2.982 3.756 -0.271 - 4TET C76 144 2.876 3.657 -0.271 - 4TET C77 145 3.130 3.630 -0.121 - 4TET C78 146 3.246 3.624 -0.044 - 4TET C79 147 3.373 3.979 -0.129 - 4TET C80 148 3.407 4.039 -0.253 - 4TET C81 149 3.497 4.148 -0.263 - 4TET C82 150 3.540 4.204 -0.142 - 4TET C83 151 3.505 4.157 -0.015 - 4TET C84 152 3.428 4.034 -0.017 - 4TET C85 153 3.574 4.211 0.109 - 4TET N4 154 3.674 4.124 0.167 - 4TET C86 155 3.469 4.223 0.217 - 4TET C87 156 3.584 3.768 0.017 - 4TET C88 157 3.689 3.754 0.110 - 4TET H58 158 3.515 3.606 0.362 - 4TET H59 159 3.336 3.646 0.207 - 4TET H60 160 3.151 3.939 -0.234 - 4TET H61 161 2.802 3.685 -0.347 - 4TET H62 162 2.825 3.659 -0.174 - 4TET H63 163 2.910 3.559 -0.304 - 4TET H64 164 3.068 3.541 -0.128 - 4TET H65 165 3.273 3.532 0.008 - 4TET H66 166 3.376 3.989 -0.344 - 4TET H67 167 3.537 4.177 -0.359 - 4TET H68 168 3.609 4.288 -0.153 - 4TET H69 169 3.399 3.988 0.077 - 4TET H70 170 3.610 4.312 0.090 - 4TET H71 171 3.653 4.024 0.181 - 4TET H72 172 3.381 4.275 0.177 - 4TET H73 173 3.505 4.275 0.306 - 4TET H74 174 3.419 4.134 0.256 - 4TET H75 175 3.601 3.789 -0.088 - 4TET H76 176 3.792 3.777 0.081 - 5CAP C89 177 4.001 2.218 -0.197 - 5CAP O9 178 4.035 2.338 -0.123 - 5CAP H77 179 4.052 2.134 -0.149 - 5CAP H78 180 4.028 2.224 -0.303 - 5CAP H79 181 3.893 2.202 -0.190 - 6CAP C90 182 4.090 4.203 0.051 - 6CAP C91 183 3.993 4.306 0.110 - 6CAP C92 184 4.015 4.438 0.036 - 6CAP C93 185 4.035 4.324 0.254 - 6CAP O10 186 3.855 4.262 0.092 - 6CAP C94 187 3.811 4.150 0.157 - 6CAP O11 188 3.875 4.055 0.194 - 6CAP H80 189 4.104 4.116 0.118 - 6CAP H81 190 4.193 4.233 0.031 - 6CAP H82 191 4.046 4.164 -0.041 - 6CAP H83 192 4.110 4.484 0.065 - 6CAP H84 193 3.937 4.508 0.065 - 6CAP H85 194 4.026 4.417 -0.070 - 6CAP H86 195 3.973 4.394 0.311 - 6CAP H87 196 4.030 4.226 0.302 - 6CAP H88 197 4.138 4.360 0.258 - 4.33762 4.33762 4.33762 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 235600.0 - 197 - 1TET C1 1 4.217 2.883 -0.453 - 1TET O1 2 4.145 2.962 -0.514 - 1TET C2 3 4.200 2.874 -0.309 - 1TET C3 4 4.122 2.968 -0.239 - 1TET C4 5 4.114 2.969 -0.102 - 1TET C5 6 4.181 2.879 -0.020 - 1TET C6 7 4.186 2.887 0.124 - 1TET C7 8 4.071 2.906 0.207 - 1TET C8 9 4.095 2.934 0.342 - 1TET C9 10 4.220 2.929 0.405 - 1TET O2 11 4.242 2.930 0.535 - 1TET C10 12 4.146 2.869 0.623 - 1TET C11 13 4.329 2.915 0.322 - 1TET C12 14 4.316 2.899 0.185 - 1TET C13 15 3.930 2.907 0.155 - 1TET C14 16 3.889 2.807 0.067 - 1TET C15 17 3.763 2.808 0.010 - 1TET C16 18 3.669 2.902 0.057 - 1TET C17 19 3.708 3.000 0.147 - 1TET C18 20 3.835 3.000 0.198 - 1TET C19 21 3.600 3.107 0.173 - 1TET N1 22 3.626 3.209 0.068 - 1TET C20 23 3.608 3.171 0.312 - 1TET C21 24 4.263 2.786 -0.087 - 1TET C22 25 4.271 2.779 -0.228 - 1TET H1 26 4.063 3.039 -0.296 - 1TET H2 27 4.045 3.040 -0.057 - 1TET H3 28 4.010 2.955 0.408 - 1TET H4 29 4.170 2.883 0.729 - 1TET H5 30 4.135 2.762 0.607 - 1TET H6 31 4.048 2.912 0.602 - 1TET H7 32 4.430 2.928 0.360 - 1TET H8 33 4.408 2.899 0.127 - 1TET H9 34 3.961 2.728 0.045 - 1TET H10 35 3.733 2.741 -0.070 - 1TET H11 36 3.575 2.914 0.005 - 1TET H12 37 3.865 3.085 0.259 - 1TET H13 38 3.501 3.064 0.159 - 1TET H14 39 3.715 3.257 0.074 - 1TET H15 40 3.705 3.212 0.339 - 1TET H16 41 3.602 3.089 0.383 - 1TET H17 42 3.530 3.246 0.329 - 1TET H18 43 4.314 2.716 -0.021 - 1TET H19 44 4.337 2.703 -0.268 - 2TET C23 45 3.546 3.226 -0.044 - 2TET O3 46 3.453 3.149 -0.055 - 2TET C24 47 3.573 3.327 -0.150 - 2TET C25 48 3.672 3.428 -0.135 - 2TET C26 49 3.693 3.522 -0.240 - 2TET C27 50 3.612 3.524 -0.351 - 2TET C28 51 3.641 3.613 -0.463 - 2TET C29 52 3.764 3.603 -0.540 - 2TET C30 53 3.779 3.689 -0.653 - 2TET C31 54 3.692 3.789 -0.678 - 2TET O4 55 3.713 3.865 -0.791 - 2TET C32 56 3.606 3.953 -0.840 - 2TET C33 57 3.570 3.799 -0.604 - 2TET C34 58 3.549 3.713 -0.493 - 2TET C35 59 3.871 3.507 -0.511 - 2TET C36 60 3.847 3.374 -0.490 - 2TET C37 61 3.952 3.288 -0.459 - 2TET C38 62 4.091 3.334 -0.459 - 2TET C39 63 4.113 3.471 -0.476 - 2TET C40 64 4.007 3.553 -0.512 - 2TET C41 65 4.251 3.523 -0.465 - 2TET N2 66 4.253 3.618 -0.354 - 2TET C42 67 4.287 3.599 -0.598 - 2TET C43 68 3.517 3.426 -0.366 - 2TET C44 69 3.500 3.323 -0.269 - 2TET H20 70 3.736 3.433 -0.047 - 2TET H21 71 3.768 3.600 -0.232 - 2TET H22 72 3.871 3.684 -0.711 - 2TET H23 73 3.522 3.889 -0.873 - 2TET H24 74 3.638 4.005 -0.930 - 2TET H25 75 3.569 4.032 -0.774 - 2TET H26 76 3.493 3.875 -0.618 - 2TET H27 77 3.456 3.719 -0.439 - 2TET H28 78 3.747 3.333 -0.489 - 2TET H29 79 3.935 3.181 -0.453 - 2TET H30 80 4.174 3.272 -0.428 - 2TET H31 81 4.033 3.654 -0.543 - 2TET H32 82 4.325 3.446 -0.447 - 2TET H33 83 4.166 3.669 -0.332 - 2TET H34 84 4.389 3.636 -0.607 - 2TET H35 85 4.219 3.683 -0.615 - 2TET H36 86 4.268 3.532 -0.682 - 2TET H37 87 3.446 3.424 -0.448 - 2TET H38 88 3.431 3.243 -0.293 - 3TET C45 89 4.369 3.657 -0.288 - 3TET O5 90 4.477 3.619 -0.331 - 3TET C46 91 4.366 3.764 -0.187 - 3TET C47 92 4.253 3.795 -0.119 - 3TET C48 93 4.253 3.891 -0.016 - 3TET C49 94 4.372 3.954 0.023 - 3TET C50 95 4.376 4.052 0.133 - 3TET C51 96 4.327 4.017 0.262 - 3TET C52 97 4.316 4.113 0.362 - 3TET C53 98 4.351 4.243 0.337 - 3TET O6 99 4.337 4.327 0.442 - 3TET C54 100 4.318 4.466 0.411 - 3TET C55 101 4.413 4.277 0.211 - 3TET C56 102 4.416 4.182 0.112 - 3TET C57 103 4.287 3.876 0.301 - 3TET C58 104 4.379 3.773 0.273 - 3TET C59 105 4.345 3.649 0.321 - 3TET C60 106 4.218 3.625 0.382 - 3TET C61 107 4.130 3.733 0.408 - 3TET C62 108 4.170 3.859 0.367 - 3TET C63 109 3.997 3.709 0.476 - 3TET N3 110 3.898 3.725 0.376 - 3TET C64 111 3.974 3.814 0.591 - 3TET C65 112 4.492 3.927 -0.047 - 3TET C66 113 4.484 3.832 -0.154 - 3TET H39 114 4.160 3.741 -0.135 - 3TET H40 115 4.165 3.911 0.045 - 3TET H41 116 4.274 4.089 0.460 - 3TET H42 117 4.278 4.526 0.495 - 3TET H43 118 4.250 4.485 0.327 - 3TET H44 119 4.411 4.513 0.374 - 3TET H45 120 4.445 4.379 0.189 - 3TET H46 121 4.456 4.209 0.016 - 3TET H47 122 4.474 3.792 0.223 - 3TET H48 123 4.405 3.563 0.295 - 3TET H49 124 4.200 3.523 0.412 - 3TET H50 125 4.115 3.946 0.399 - 3TET H51 126 3.999 3.608 0.518 - 3TET H52 127 3.893 3.815 0.326 - 3TET H53 128 4.072 3.846 0.629 - 3TET H54 129 3.920 3.773 0.676 - 3TET H55 130 3.926 3.901 0.547 - 3TET H56 131 4.587 3.970 -0.015 - 3TET H57 132 4.580 3.819 -0.204 - 4TET C67 133 3.804 3.631 0.341 - 4TET O7 134 3.802 3.523 0.396 - 4TET C68 135 3.709 3.646 0.235 - 4TET C69 136 3.582 3.583 0.237 - 4TET C70 137 3.483 3.613 0.140 - 4TET C71 138 3.510 3.704 0.038 - 4TET C72 139 3.414 3.721 -0.069 - 4TET C73 140 3.387 3.847 -0.133 - 4TET C74 141 3.294 3.840 -0.243 - 4TET C75 142 3.234 3.726 -0.294 - 4TET O8 143 3.147 3.720 -0.399 - 4TET C76 144 3.120 3.837 -0.483 - 4TET C77 145 3.271 3.604 -0.232 - 4TET C78 146 3.360 3.600 -0.120 - 4TET C79 147 3.439 3.977 -0.090 - 4TET C80 148 3.481 4.061 -0.188 - 4TET C81 149 3.525 4.191 -0.154 - 4TET C82 150 3.531 4.231 -0.019 - 4TET C83 151 3.502 4.138 0.083 - 4TET C84 152 3.444 4.016 0.045 - 4TET C85 153 3.517 4.175 0.228 - 4TET N4 154 3.614 4.078 0.282 - 4TET C86 155 3.389 4.146 0.307 - 4TET C87 156 3.628 3.769 0.039 - 4TET C88 157 3.732 3.741 0.134 - 4TET H58 158 3.562 3.510 0.316 - 4TET H59 159 3.384 3.566 0.139 - 4TET H60 160 3.272 3.936 -0.288 - 4TET H61 161 3.205 3.851 -0.550 - 4TET H62 162 3.114 3.928 -0.423 - 4TET H63 163 3.027 3.827 -0.540 - 4TET H64 164 3.236 3.509 -0.268 - 4TET H65 165 3.384 3.506 -0.072 - 4TET H66 166 3.484 4.032 -0.292 - 4TET H67 167 3.564 4.254 -0.235 - 4TET H68 168 3.563 4.330 0.014 - 4TET H69 169 3.399 3.953 0.122 - 4TET H70 170 3.541 4.280 0.239 - 4TET H71 171 3.588 3.983 0.260 - 4TET H72 172 3.302 4.183 0.253 - 4TET H73 173 3.394 4.194 0.406 - 4TET H74 174 3.371 4.041 0.330 - 4TET H75 175 3.654 3.833 -0.044 - 4TET H76 176 3.822 3.803 0.129 - 5CAP C89 177 4.330 2.812 -0.649 - 5CAP O9 178 4.303 2.800 -0.507 - 5CAP H77 179 4.239 2.797 -0.708 - 5CAP H78 180 4.401 2.734 -0.678 - 5CAP H79 181 4.373 2.910 -0.671 - 6CAP C90 182 4.016 4.198 0.153 - 6CAP C91 183 3.920 4.281 0.242 - 6CAP C92 184 3.922 4.422 0.189 - 6CAP C93 185 3.971 4.282 0.389 - 6CAP O10 186 3.782 4.236 0.233 - 6CAP C94 187 3.746 4.104 0.262 - 6CAP O11 188 3.818 4.014 0.299 - 6CAP H80 189 4.001 4.091 0.171 - 6CAP H81 190 4.120 4.223 0.168 - 6CAP H82 191 3.996 4.209 0.046 - 6CAP H83 192 3.866 4.481 0.262 - 6CAP H84 193 3.881 4.423 0.088 - 6CAP H85 194 4.021 4.468 0.185 - 6CAP H86 195 4.075 4.316 0.391 - 6CAP H87 196 3.909 4.344 0.454 - 6CAP H88 197 3.971 4.181 0.433 - 4.32333 4.32333 4.32333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 235800.0 - 197 - 1TET C1 1 4.190 2.548 -0.286 - 1TET O1 2 4.139 2.609 -0.381 - 1TET C2 3 4.173 2.616 -0.153 - 1TET C3 4 4.136 2.749 -0.144 - 1TET C4 5 4.129 2.814 -0.022 - 1TET C5 6 4.153 2.750 0.101 - 1TET C6 7 4.159 2.825 0.224 - 1TET C7 8 4.051 2.906 0.275 - 1TET C8 9 4.073 2.970 0.400 - 1TET C9 10 4.191 2.949 0.474 - 1TET O2 11 4.191 3.011 0.599 - 1TET C10 12 4.277 2.957 0.701 - 1TET C11 13 4.297 2.871 0.424 - 1TET C12 14 4.277 2.812 0.300 - 1TET C13 15 3.915 2.920 0.208 - 1TET C14 16 3.858 2.806 0.154 - 1TET C15 17 3.725 2.816 0.112 - 1TET C16 18 3.660 2.942 0.112 - 1TET C17 19 3.716 3.049 0.176 - 1TET C18 20 3.843 3.037 0.230 - 1TET C19 21 3.624 3.174 0.199 - 1TET N1 22 3.640 3.270 0.095 - 1TET C20 23 3.658 3.244 0.338 - 1TET C21 24 4.186 2.613 0.092 - 1TET C22 25 4.195 2.547 -0.031 - 1TET H1 26 4.122 2.809 -0.233 - 1TET H2 27 4.098 2.918 -0.023 - 1TET H3 28 3.995 3.036 0.436 - 1TET H4 29 4.291 2.849 0.696 - 1TET H5 30 4.247 2.990 0.801 - 1TET H6 31 4.374 3.006 0.682 - 1TET H7 32 4.388 2.850 0.478 - 1TET H8 33 4.358 2.750 0.264 - 1TET H9 34 3.903 2.708 0.153 - 1TET H10 35 3.672 2.724 0.087 - 1TET H11 36 3.560 2.943 0.071 - 1TET H12 37 3.892 3.120 0.279 - 1TET H13 38 3.522 3.135 0.213 - 1TET H14 39 3.731 3.317 0.101 - 1TET H15 40 3.764 3.267 0.346 - 1TET H16 41 3.642 3.180 0.425 - 1TET H17 42 3.593 3.332 0.349 - 1TET H18 43 4.200 2.558 0.184 - 1TET H19 44 4.208 2.439 -0.031 - 2TET C23 45 3.562 3.291 -0.019 - 2TET O3 46 3.464 3.216 -0.035 - 2TET C24 47 3.599 3.382 -0.133 - 2TET C25 48 3.707 3.470 -0.120 - 2TET C26 49 3.733 3.564 -0.217 - 2TET C27 50 3.646 3.577 -0.328 - 2TET C28 51 3.671 3.680 -0.436 - 2TET C29 52 3.782 3.673 -0.523 - 2TET C30 53 3.796 3.764 -0.626 - 2TET C31 54 3.702 3.866 -0.644 - 2TET O4 55 3.718 3.957 -0.748 - 2TET C32 56 3.644 4.077 -0.749 - 2TET C33 57 3.593 3.874 -0.557 - 2TET C34 58 3.573 3.779 -0.454 - 2TET C35 59 3.892 3.581 -0.510 - 2TET C36 60 3.879 3.442 -0.482 - 2TET C37 61 3.993 3.361 -0.468 - 2TET C38 62 4.123 3.410 -0.498 - 2TET C39 63 4.141 3.549 -0.527 - 2TET C40 64 4.027 3.625 -0.531 - 2TET C41 65 4.273 3.611 -0.557 - 2TET N2 66 4.293 3.709 -0.457 - 2TET C42 67 4.283 3.665 -0.699 - 2TET C43 68 3.544 3.483 -0.341 - 2TET C44 69 3.523 3.389 -0.247 - 2TET H20 70 3.772 3.474 -0.033 - 2TET H21 71 3.822 3.624 -0.207 - 2TET H22 72 3.882 3.762 -0.693 - 2TET H23 73 3.667 4.137 -0.837 - 2TET H24 74 3.658 4.134 -0.657 - 2TET H25 75 3.538 4.049 -0.745 - 2TET H26 76 3.515 3.950 -0.566 - 2TET H27 77 3.483 3.786 -0.394 - 2TET H28 78 3.784 3.389 -0.481 - 2TET H29 79 3.972 3.256 -0.456 - 2TET H30 80 4.210 3.344 -0.499 - 2TET H31 81 4.046 3.730 -0.550 - 2TET H32 82 4.348 3.531 -0.555 - 2TET H33 83 4.209 3.744 -0.412 - 2TET H34 84 4.386 3.695 -0.721 - 2TET H35 85 4.211 3.745 -0.719 - 2TET H36 86 4.251 3.585 -0.767 - 2TET H37 87 3.477 3.503 -0.423 - 2TET H38 88 3.436 3.327 -0.265 - 3TET C45 89 4.411 3.728 -0.386 - 3TET O5 90 4.515 3.679 -0.424 - 3TET C46 91 4.411 3.803 -0.259 - 3TET C47 92 4.294 3.833 -0.183 - 3TET C48 93 4.300 3.914 -0.069 - 3TET C49 94 4.421 3.967 -0.021 - 3TET C50 95 4.420 4.055 0.102 - 3TET C51 96 4.348 4.028 0.216 - 3TET C52 97 4.355 4.120 0.318 - 3TET C53 98 4.422 4.240 0.306 - 3TET O6 99 4.426 4.332 0.405 - 3TET C54 100 4.322 4.353 0.497 - 3TET C55 101 4.494 4.273 0.194 - 3TET C56 102 4.498 4.177 0.088 - 3TET C57 103 4.291 3.895 0.244 - 3TET C58 104 4.373 3.779 0.229 - 3TET C59 105 4.329 3.656 0.268 - 3TET C60 106 4.201 3.645 0.326 - 3TET C61 107 4.117 3.757 0.333 - 3TET C62 108 4.164 3.881 0.298 - 3TET C63 109 3.977 3.732 0.391 - 3TET N3 110 3.876 3.742 0.286 - 3TET C64 111 3.935 3.830 0.504 - 3TET C65 112 4.531 3.946 -0.100 - 3TET C66 113 4.526 3.868 -0.214 - 3TET H39 114 4.196 3.794 -0.209 - 3TET H40 115 4.208 3.949 -0.023 - 3TET H41 116 4.302 4.112 0.413 - 3TET H42 117 4.314 4.264 0.560 - 3TET H43 118 4.225 4.376 0.452 - 3TET H44 119 4.348 4.433 0.568 - 3TET H45 120 4.543 4.369 0.198 - 3TET H46 121 4.545 4.213 -0.004 - 3TET H47 122 4.477 3.781 0.199 - 3TET H48 123 4.390 3.566 0.264 - 3TET H49 124 4.167 3.546 0.353 - 3TET H50 125 4.103 3.972 0.308 - 3TET H51 126 3.977 3.635 0.442 - 3TET H52 127 3.883 3.824 0.226 - 3TET H53 128 4.011 3.827 0.584 - 3TET H54 129 3.837 3.810 0.547 - 3TET H55 130 3.927 3.932 0.466 - 3TET H56 131 4.628 3.985 -0.072 - 3TET H57 132 4.617 3.849 -0.269 - 4TET C67 133 3.765 3.659 0.274 - 4TET O7 134 3.749 3.567 0.346 - 4TET C68 135 3.664 3.687 0.169 - 4TET C69 136 3.540 3.620 0.176 - 4TET C70 137 3.438 3.647 0.085 - 4TET C71 138 3.462 3.728 -0.025 - 4TET C72 139 3.349 3.754 -0.120 - 4TET C73 140 3.320 3.883 -0.178 - 4TET C74 141 3.212 3.895 -0.269 - 4TET C75 142 3.147 3.776 -0.314 - 4TET O8 143 3.059 3.794 -0.421 - 4TET C76 144 2.960 3.692 -0.451 - 4TET C77 145 3.178 3.649 -0.259 - 4TET C78 146 3.272 3.642 -0.160 - 4TET C79 147 3.383 4.011 -0.141 - 4TET C80 148 3.446 4.086 -0.248 - 4TET C81 149 3.529 4.193 -0.215 - 4TET C82 150 3.552 4.228 -0.077 - 4TET C83 151 3.483 4.157 0.020 - 4TET C84 152 3.407 4.044 -0.004 - 4TET C85 153 3.517 4.187 0.171 - 4TET N4 154 3.621 4.090 0.214 - 4TET C86 155 3.398 4.178 0.260 - 4TET C87 156 3.588 3.787 -0.039 - 4TET C88 157 3.687 3.773 0.057 - 4TET H58 158 3.522 3.556 0.261 - 4TET H59 159 3.341 3.604 0.107 - 4TET H60 160 3.180 3.994 -0.302 - 4TET H61 161 2.917 3.655 -0.357 - 4TET H62 162 3.010 3.612 -0.507 - 4TET H63 163 2.877 3.722 -0.517 - 4TET H64 164 3.132 3.554 -0.284 - 4TET H65 165 3.292 3.539 -0.129 - 4TET H66 166 3.431 4.057 -0.351 - 4TET H67 167 3.561 4.258 -0.295 - 4TET H68 168 3.616 4.311 -0.054 - 4TET H69 169 3.371 3.980 0.074 - 4TET H70 170 3.550 4.290 0.190 - 4TET H71 171 3.594 3.994 0.233 - 4TET H72 172 3.312 4.233 0.222 - 4TET H73 173 3.419 4.228 0.355 - 4TET H74 174 3.370 4.072 0.262 - 4TET H75 175 3.610 3.853 -0.122 - 4TET H76 176 3.780 3.829 0.054 - 5CAP C89 177 4.291 2.401 -0.437 - 5CAP O9 178 4.249 2.424 -0.299 - 5CAP H77 179 4.209 2.378 -0.505 - 5CAP H78 180 4.373 2.330 -0.439 - 5CAP H79 181 4.332 2.492 -0.484 - 6CAP C90 182 4.040 4.189 0.079 - 6CAP C91 183 3.947 4.268 0.170 - 6CAP C92 184 3.964 4.415 0.130 - 6CAP C93 185 3.994 4.268 0.313 - 6CAP O10 186 3.805 4.240 0.154 - 6CAP C94 187 3.760 4.114 0.201 - 6CAP O11 188 3.826 4.019 0.228 - 6CAP H80 189 4.018 4.082 0.088 - 6CAP H81 190 4.147 4.203 0.099 - 6CAP H82 191 4.021 4.209 -0.028 - 6CAP H83 192 3.896 4.486 0.178 - 6CAP H84 193 3.947 4.425 0.023 - 6CAP H85 194 4.066 4.445 0.149 - 6CAP H86 195 4.101 4.290 0.313 - 6CAP H87 196 3.928 4.340 0.361 - 6CAP H88 197 3.977 4.172 0.363 - 4.30361 4.30361 4.30361 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236400.0 - 197 - 1TET C1 1 3.975 2.983 0.746 - 1TET O1 2 4.008 3.044 0.843 - 1TET C2 3 4.041 3.013 0.615 - 1TET C3 4 4.040 2.911 0.518 - 1TET C4 5 4.110 2.934 0.393 - 1TET C5 6 4.166 3.059 0.364 - 1TET C6 7 4.239 3.088 0.237 - 1TET C7 8 4.196 3.045 0.110 - 1TET C8 9 4.279 3.070 -0.001 - 1TET C9 10 4.404 3.138 0.010 - 1TET O2 11 4.494 3.170 -0.092 - 1TET C10 12 4.481 3.096 -0.210 - 1TET C11 13 4.436 3.189 0.133 - 1TET C12 14 4.360 3.162 0.245 - 1TET C13 15 4.065 2.982 0.086 - 1TET C14 16 4.057 2.862 0.019 - 1TET C15 17 3.931 2.808 -0.009 - 1TET C16 18 3.815 2.868 0.029 - 1TET C17 19 3.819 2.991 0.096 - 1TET C18 20 3.945 3.043 0.132 - 1TET C19 21 3.688 3.062 0.129 - 1TET N1 22 3.669 3.157 0.019 - 1TET C20 23 3.699 3.152 0.252 - 1TET C21 24 4.151 3.158 0.464 - 1TET C22 25 4.096 3.137 0.588 - 1TET H1 26 3.991 2.816 0.535 - 1TET H2 27 4.119 2.862 0.312 - 1TET H3 28 4.254 3.028 -0.098 - 1TET H4 29 4.573 3.111 -0.267 - 1TET H5 30 4.396 3.134 -0.266 - 1TET H6 31 4.475 2.987 -0.196 - 1TET H7 32 4.531 3.236 0.156 - 1TET H8 33 4.405 3.180 0.343 - 1TET H9 34 4.148 2.806 0.004 - 1TET H10 35 3.930 2.708 -0.051 - 1TET H11 36 3.718 2.825 0.002 - 1TET H12 37 3.952 3.144 0.170 - 1TET H13 38 3.605 2.994 0.145 - 1TET H14 39 3.715 3.248 0.028 - 1TET H15 40 3.748 3.246 0.225 - 1TET H16 41 3.753 3.099 0.331 - 1TET H17 42 3.599 3.179 0.286 - 1TET H18 43 4.192 3.255 0.440 - 1TET H19 44 4.107 3.219 0.659 - 2TET C23 45 3.602 3.124 -0.097 - 2TET O3 46 3.564 3.008 -0.106 - 2TET C24 47 3.590 3.220 -0.207 - 2TET C25 48 3.674 3.326 -0.222 - 2TET C26 49 3.663 3.416 -0.331 - 2TET C27 50 3.567 3.397 -0.430 - 2TET C28 51 3.555 3.497 -0.540 - 2TET C29 52 3.668 3.542 -0.619 - 2TET C30 53 3.639 3.634 -0.727 - 2TET C31 54 3.506 3.670 -0.753 - 2TET O4 55 3.465 3.754 -0.856 - 2TET C32 56 3.557 3.859 -0.899 - 2TET C33 57 3.405 3.609 -0.691 - 2TET C34 58 3.426 3.526 -0.582 - 2TET C35 59 3.809 3.486 -0.596 - 2TET C36 60 3.828 3.346 -0.576 - 2TET C37 61 3.959 3.299 -0.576 - 2TET C38 62 4.064 3.384 -0.583 - 2TET C39 63 4.049 3.522 -0.595 - 2TET C40 64 3.918 3.577 -0.602 - 2TET C41 65 4.169 3.617 -0.612 - 2TET N2 66 4.178 3.680 -0.479 - 2TET C42 67 4.148 3.715 -0.726 - 2TET C43 68 3.483 3.284 -0.412 - 2TET C44 69 3.492 3.196 -0.305 - 2TET H20 70 3.757 3.345 -0.155 - 2TET H21 71 3.731 3.500 -0.329 - 2TET H22 72 3.722 3.669 -0.789 - 2TET H23 73 3.581 3.929 -0.819 - 2TET H24 74 3.508 3.920 -0.975 - 2TET H25 75 3.652 3.825 -0.942 - 2TET H26 76 3.302 3.630 -0.718 - 2TET H27 77 3.348 3.488 -0.517 - 2TET H28 78 3.748 3.273 -0.568 - 2TET H29 79 3.981 3.193 -0.570 - 2TET H30 80 4.161 3.334 -0.579 - 2TET H31 81 3.903 3.684 -0.611 - 2TET H32 82 4.262 3.561 -0.628 - 2TET H33 83 4.095 3.671 -0.421 - 2TET H34 84 4.243 3.752 -0.763 - 2TET H35 85 4.089 3.802 -0.695 - 2TET H36 86 4.101 3.662 -0.810 - 2TET H37 87 3.412 3.265 -0.491 - 2TET H38 88 3.430 3.106 -0.304 - 3TET C45 89 4.293 3.737 -0.429 - 3TET O5 90 4.391 3.733 -0.500 - 3TET C46 91 4.300 3.797 -0.291 - 3TET C47 92 4.182 3.804 -0.210 - 3TET C48 93 4.188 3.857 -0.080 - 3TET C49 94 4.309 3.910 -0.034 - 3TET C50 95 4.318 3.961 0.101 - 3TET C51 96 4.284 3.884 0.213 - 3TET C52 97 4.287 3.948 0.338 - 3TET C53 98 4.322 4.085 0.356 - 3TET O6 99 4.333 4.147 0.476 - 3TET C54 100 4.376 4.068 0.593 - 3TET C55 101 4.373 4.149 0.248 - 3TET C56 102 4.368 4.090 0.117 - 3TET C57 103 4.249 3.745 0.203 - 3TET C58 104 4.341 3.650 0.163 - 3TET C59 105 4.301 3.519 0.166 - 3TET C60 106 4.175 3.478 0.204 - 3TET C61 107 4.083 3.574 0.244 - 3TET C62 108 4.123 3.703 0.252 - 3TET C63 109 3.939 3.537 0.271 - 3TET N3 110 3.858 3.616 0.174 - 3TET C64 111 3.904 3.565 0.409 - 3TET C65 112 4.429 3.904 -0.114 - 3TET C66 113 4.425 3.845 -0.244 - 3TET H39 114 4.082 3.780 -0.241 - 3TET H40 115 4.101 3.864 -0.016 - 3TET H41 116 4.260 3.891 0.426 - 3TET H42 117 4.310 3.986 0.622 - 3TET H43 118 4.384 4.132 0.681 - 3TET H44 119 4.473 4.024 0.570 - 3TET H45 120 4.409 4.251 0.261 - 3TET H46 121 4.390 4.150 0.030 - 3TET H47 122 4.440 3.676 0.125 - 3TET H48 123 4.366 3.438 0.135 - 3TET H49 124 4.141 3.376 0.191 - 3TET H50 125 4.055 3.781 0.284 - 3TET H51 126 3.927 3.430 0.253 - 3TET H52 127 3.873 3.716 0.173 - 3TET H53 128 3.918 3.673 0.427 - 3TET H54 129 3.961 3.502 0.478 - 3TET H55 130 3.798 3.540 0.420 - 3TET H56 131 4.528 3.929 -0.076 - 3TET H57 132 4.514 3.832 -0.304 - 4TET C67 133 3.786 3.570 0.072 - 4TET O7 134 3.757 3.451 0.068 - 4TET C68 135 3.725 3.663 -0.023 - 4TET C69 136 3.785 3.789 -0.055 - 4TET C70 137 3.722 3.883 -0.132 - 4TET C71 138 3.607 3.846 -0.201 - 4TET C72 139 3.545 3.937 -0.306 - 4TET C73 140 3.521 4.070 -0.279 - 4TET C74 141 3.447 4.143 -0.375 - 4TET C75 142 3.397 4.092 -0.495 - 4TET O8 143 3.335 4.185 -0.571 - 4TET C76 144 3.301 4.149 -0.701 - 4TET C77 145 3.428 3.956 -0.520 - 4TET C78 146 3.503 3.879 -0.426 - 4TET C79 147 3.556 4.138 -0.152 - 4TET C80 148 3.629 4.258 -0.157 - 4TET C81 149 3.669 4.331 -0.040 - 4TET C82 150 3.639 4.274 0.090 - 4TET C83 151 3.570 4.145 0.093 - 4TET C84 152 3.531 4.088 -0.024 - 4TET C85 153 3.551 4.071 0.222 - 4TET N4 154 3.658 3.971 0.232 - 4TET C86 155 3.417 4.004 0.243 - 4TET C87 156 3.551 3.722 -0.181 - 4TET C88 157 3.608 3.625 -0.099 - 4TET H58 158 3.876 3.826 -0.009 - 4TET H59 159 3.777 3.975 -0.152 - 4TET H60 160 3.422 4.246 -0.351 - 4TET H61 161 3.378 4.096 -0.758 - 4TET H62 162 3.279 4.237 -0.763 - 4TET H63 163 3.211 4.089 -0.693 - 4TET H64 164 3.405 3.903 -0.612 - 4TET H65 165 3.526 3.778 -0.454 - 4TET H66 166 3.652 4.310 -0.250 - 4TET H67 167 3.709 4.432 -0.041 - 4TET H68 168 3.664 4.330 0.181 - 4TET H69 169 3.472 3.998 -0.015 - 4TET H70 170 3.555 4.137 0.309 - 4TET H71 171 3.679 3.929 0.141 - 4TET H72 172 3.401 3.966 0.344 - 4TET H73 173 3.401 3.918 0.176 - 4TET H74 174 3.333 4.073 0.229 - 4TET H75 175 3.462 3.699 -0.238 - 4TET H76 176 3.563 3.528 -0.079 - 5CAP C89 177 3.787 2.889 0.860 - 5CAP O9 178 3.875 2.886 0.744 - 5CAP H77 179 3.754 2.990 0.883 - 5CAP H78 180 3.849 2.842 0.938 - 5CAP H79 181 3.696 2.831 0.843 - 6CAP C90 182 3.970 4.053 0.535 - 6CAP C91 183 3.893 4.147 0.451 - 6CAP C92 184 3.977 4.204 0.334 - 6CAP C93 185 3.844 4.265 0.529 - 6CAP O10 186 3.773 4.086 0.400 - 6CAP C94 187 3.773 3.997 0.291 - 6CAP O11 188 3.869 3.930 0.252 - 6CAP H80 189 3.901 4.011 0.609 - 6CAP H81 190 4.057 4.092 0.590 - 6CAP H82 191 4.012 3.973 0.475 - 6CAP H83 192 4.050 4.273 0.376 - 6CAP H84 193 3.915 4.267 0.270 - 6CAP H85 194 4.030 4.121 0.286 - 6CAP H86 195 3.769 4.234 0.602 - 6CAP H87 196 3.935 4.303 0.577 - 6CAP H88 197 3.811 4.341 0.458 - 4.32579 4.32579 4.32579 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 237600.0 - 197 - 1TET C1 1 3.898 3.069 0.729 - 1TET O1 2 3.879 3.170 0.800 - 1TET C2 3 3.970 3.091 0.601 - 1TET C3 4 3.976 2.982 0.515 - 1TET C4 5 4.042 2.993 0.395 - 1TET C5 6 4.115 3.111 0.365 - 1TET C6 7 4.203 3.114 0.242 - 1TET C7 8 4.158 3.076 0.112 - 1TET C8 9 4.250 3.076 0.009 - 1TET C9 10 4.380 3.115 0.029 - 1TET O2 11 4.461 3.125 -0.087 - 1TET C10 12 4.594 3.189 -0.082 - 1TET C11 13 4.420 3.150 0.156 - 1TET C12 14 4.335 3.146 0.265 - 1TET C13 15 4.022 3.026 0.086 - 1TET C14 16 3.997 2.907 0.010 - 1TET C15 17 3.865 2.863 -0.017 - 1TET C16 18 3.760 2.945 0.020 - 1TET C17 19 3.777 3.065 0.087 - 1TET C18 20 3.909 3.104 0.119 - 1TET C19 21 3.657 3.150 0.107 - 1TET N1 22 3.657 3.249 -0.003 - 1TET C20 23 3.648 3.227 0.235 - 1TET C21 24 4.106 3.218 0.456 - 1TET C22 25 4.030 3.211 0.569 - 1TET H1 26 3.936 2.885 0.539 - 1TET H2 27 4.036 2.907 0.329 - 1TET H3 28 4.218 3.047 -0.090 - 1TET H4 29 4.575 3.295 -0.063 - 1TET H5 30 4.650 3.176 -0.175 - 1TET H6 31 4.650 3.147 0.002 - 1TET H7 32 4.521 3.184 0.176 - 1TET H8 33 4.372 3.182 0.361 - 1TET H9 34 4.081 2.844 -0.019 - 1TET H10 35 3.844 2.766 -0.062 - 1TET H11 36 3.661 2.906 -0.001 - 1TET H12 37 3.920 3.201 0.165 - 1TET H13 38 3.567 3.089 0.111 - 1TET H14 39 3.739 3.310 -0.002 - 1TET H15 40 3.728 3.299 0.252 - 1TET H16 41 3.648 3.158 0.320 - 1TET H17 42 3.552 3.280 0.235 - 1TET H18 43 4.161 3.311 0.439 - 1TET H19 44 4.028 3.288 0.645 - 2TET C23 45 3.570 3.230 -0.115 - 2TET O3 46 3.500 3.128 -0.126 - 2TET C24 47 3.576 3.317 -0.237 - 2TET C25 48 3.682 3.405 -0.261 - 2TET C26 49 3.689 3.486 -0.379 - 2TET C27 50 3.591 3.476 -0.474 - 2TET C28 51 3.596 3.546 -0.598 - 2TET C29 52 3.706 3.549 -0.693 - 2TET C30 53 3.693 3.624 -0.808 - 2TET C31 54 3.579 3.701 -0.839 - 2TET O4 55 3.566 3.766 -0.956 - 2TET C32 56 3.649 3.751 -1.067 - 2TET C33 57 3.472 3.688 -0.750 - 2TET C34 58 3.479 3.620 -0.631 - 2TET C35 59 3.836 3.479 -0.681 - 2TET C36 60 3.844 3.341 -0.651 - 2TET C37 61 3.970 3.277 -0.632 - 2TET C38 62 4.082 3.360 -0.654 - 2TET C39 63 4.077 3.494 -0.686 - 2TET C40 64 3.956 3.549 -0.695 - 2TET C41 65 4.210 3.578 -0.705 - 2TET N2 66 4.228 3.661 -0.592 - 2TET C42 67 4.196 3.661 -0.836 - 2TET C43 68 3.479 3.395 -0.445 - 2TET C44 69 3.474 3.307 -0.332 - 2TET H20 70 3.769 3.414 -0.196 - 2TET H21 71 3.771 3.553 -0.402 - 2TET H22 72 3.783 3.630 -0.868 - 2TET H23 73 3.667 3.643 -1.082 - 2TET H24 74 3.747 3.797 -1.050 - 2TET H25 75 3.605 3.784 -1.161 - 2TET H26 76 3.384 3.749 -0.766 - 2TET H27 77 3.390 3.620 -0.567 - 2TET H28 78 3.751 3.285 -0.648 - 2TET H29 79 3.977 3.169 -0.624 - 2TET H30 80 4.177 3.306 -0.651 - 2TET H31 81 3.939 3.656 -0.710 - 2TET H32 82 4.292 3.508 -0.722 - 2TET H33 83 4.147 3.670 -0.531 - 2TET H34 84 4.158 3.607 -0.923 - 2TET H35 85 4.294 3.699 -0.868 - 2TET H36 86 4.131 3.748 -0.820 - 2TET H37 87 3.391 3.399 -0.509 - 2TET H38 88 3.393 3.238 -0.311 - 3TET C45 89 4.351 3.707 -0.546 - 3TET O5 90 4.446 3.686 -0.615 - 3TET C46 91 4.362 3.760 -0.410 - 3TET C47 92 4.248 3.761 -0.325 - 3TET C48 93 4.251 3.811 -0.195 - 3TET C49 94 4.371 3.859 -0.137 - 3TET C50 95 4.376 3.923 -0.006 - 3TET C51 96 4.331 3.867 0.113 - 3TET C52 97 4.342 3.938 0.236 - 3TET C53 98 4.379 4.075 0.244 - 3TET O6 99 4.362 4.146 0.363 - 3TET C54 100 4.376 4.288 0.361 - 3TET C55 101 4.414 4.132 0.119 - 3TET C56 102 4.422 4.058 -0.003 - 3TET C57 103 4.284 3.726 0.124 - 3TET C58 104 4.345 3.620 0.053 - 3TET C59 105 4.306 3.485 0.073 - 3TET C60 106 4.200 3.459 0.162 - 3TET C61 107 4.128 3.564 0.219 - 3TET C62 108 4.170 3.697 0.197 - 3TET C63 109 4.003 3.528 0.298 - 3TET N3 110 3.898 3.605 0.233 - 3TET C64 111 4.001 3.566 0.452 - 3TET C65 112 4.483 3.854 -0.215 - 3TET C66 113 4.478 3.814 -0.351 - 3TET H39 114 4.150 3.725 -0.354 - 3TET H40 115 4.158 3.822 -0.140 - 3TET H41 116 4.321 3.878 0.323 - 3TET H42 117 4.364 4.322 0.464 - 3TET H43 118 4.301 4.331 0.296 - 3TET H44 119 4.474 4.328 0.335 - 3TET H45 120 4.447 4.236 0.114 - 3TET H46 121 4.459 4.092 -0.098 - 3TET H47 122 4.429 3.648 -0.010 - 3TET H48 123 4.364 3.404 0.031 - 3TET H49 124 4.167 3.357 0.183 - 3TET H50 125 4.108 3.779 0.232 - 3TET H51 126 3.978 3.422 0.299 - 3TET H52 127 3.886 3.702 0.259 - 3TET H53 128 3.910 3.545 0.510 - 3TET H54 129 4.021 3.673 0.466 - 3TET H55 130 4.083 3.508 0.493 - 3TET H56 131 4.586 3.879 -0.189 - 3TET H57 132 4.573 3.817 -0.403 - 4TET C67 133 3.834 3.563 0.114 - 4TET O7 134 3.863 3.454 0.077 - 4TET C68 135 3.757 3.661 0.039 - 4TET C69 136 3.796 3.794 0.010 - 4TET C70 137 3.718 3.871 -0.075 - 4TET C71 138 3.600 3.822 -0.134 - 4TET C72 139 3.519 3.911 -0.223 - 4TET C73 140 3.482 4.045 -0.199 - 4TET C74 141 3.403 4.118 -0.290 - 4TET C75 142 3.365 4.056 -0.408 - 4TET O8 143 3.303 4.127 -0.508 - 4TET C76 144 3.350 4.257 -0.538 - 4TET C77 145 3.393 3.923 -0.430 - 4TET C78 146 3.473 3.850 -0.344 - 4TET C79 147 3.519 4.109 -0.075 - 4TET C80 148 3.580 4.239 -0.069 - 4TET C81 149 3.617 4.307 0.056 - 4TET C82 150 3.606 4.241 0.171 - 4TET C83 151 3.542 4.111 0.178 - 4TET C84 152 3.503 4.051 0.052 - 4TET C85 153 3.539 4.030 0.302 - 4TET N4 154 3.627 3.926 0.301 - 4TET C86 155 3.394 3.969 0.318 - 4TET C87 156 3.562 3.694 -0.106 - 4TET C88 157 3.640 3.613 -0.025 - 4TET H58 158 3.886 3.842 0.049 - 4TET H59 159 3.749 3.972 -0.104 - 4TET H60 160 3.391 4.224 -0.272 - 4TET H61 161 3.459 4.262 -0.534 - 4TET H62 162 3.307 4.330 -0.471 - 4TET H63 163 3.328 4.274 -0.644 - 4TET H64 164 3.356 3.885 -0.525 - 4TET H65 165 3.501 3.745 -0.348 - 4TET H66 166 3.589 4.298 -0.160 - 4TET H67 167 3.665 4.405 0.054 - 4TET H68 168 3.639 4.268 0.270 - 4TET H69 169 3.457 3.953 0.060 - 4TET H70 170 3.555 4.096 0.388 - 4TET H71 171 3.671 3.898 0.213 - 4TET H72 172 3.390 3.932 0.420 - 4TET H73 173 3.377 3.882 0.254 - 4TET H74 174 3.315 4.045 0.313 - 4TET H75 175 3.470 3.654 -0.148 - 4TET H76 176 3.604 3.514 -0.003 - 5CAP C89 177 3.781 2.921 0.879 - 5CAP O9 178 3.853 2.939 0.753 - 5CAP H77 179 3.687 2.978 0.879 - 5CAP H78 180 3.842 2.945 0.967 - 5CAP H79 181 3.758 2.815 0.896 - 6CAP C90 182 3.840 3.840 0.682 - 6CAP C91 183 3.786 3.972 0.628 - 6CAP C92 184 3.899 4.063 0.574 - 6CAP C93 185 3.704 4.046 0.741 - 6CAP O10 186 3.679 3.948 0.531 - 6CAP C94 187 3.709 3.903 0.408 - 6CAP O11 188 3.811 3.845 0.372 - 6CAP H80 189 3.917 3.797 0.618 - 6CAP H81 190 3.756 3.773 0.702 - 6CAP H82 191 3.890 3.859 0.777 - 6CAP H83 192 3.972 4.073 0.656 - 6CAP H84 193 3.856 4.162 0.558 - 6CAP H85 194 3.953 4.028 0.486 - 6CAP H86 195 3.763 4.053 0.832 - 6CAP H87 196 3.677 4.147 0.707 - 6CAP H88 197 3.611 3.993 0.758 - 4.32493 4.32493 4.32493 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 237800.0 - 197 - 1TET C1 1 4.034 2.565 -0.170 - 1TET O1 2 3.931 2.582 -0.234 - 1TET C2 3 4.064 2.671 -0.071 - 1TET C3 4 3.978 2.783 -0.048 - 1TET C4 5 4.011 2.879 0.048 - 1TET C5 6 4.128 2.879 0.120 - 1TET C6 7 4.174 2.980 0.214 - 1TET C7 8 4.085 3.051 0.303 - 1TET C8 9 4.134 3.152 0.382 - 1TET C9 10 4.271 3.183 0.381 - 1TET O2 11 4.309 3.284 0.469 - 1TET C10 12 4.443 3.297 0.489 - 1TET C11 13 4.363 3.110 0.301 - 1TET C12 14 4.314 3.010 0.219 - 1TET C13 15 3.941 3.025 0.320 - 1TET C14 16 3.891 2.899 0.366 - 1TET C15 17 3.755 2.877 0.366 - 1TET C16 18 3.663 2.975 0.326 - 1TET C17 19 3.706 3.102 0.291 - 1TET C18 20 3.847 3.122 0.284 - 1TET C19 21 3.607 3.213 0.264 - 1TET N1 22 3.617 3.268 0.135 - 1TET C20 23 3.622 3.324 0.369 - 1TET C21 24 4.215 2.767 0.095 - 1TET C22 25 4.184 2.669 0.005 - 1TET H1 26 3.882 2.794 -0.098 - 1TET H2 27 3.949 2.969 0.058 - 1TET H3 28 4.067 3.221 0.433 - 1TET H4 29 4.504 3.336 0.406 - 1TET H5 30 4.487 3.202 0.521 - 1TET H6 31 4.457 3.375 0.564 - 1TET H7 32 4.467 3.139 0.294 - 1TET H8 33 4.390 2.967 0.155 - 1TET H9 34 3.955 2.817 0.394 - 1TET H10 35 3.719 2.779 0.392 - 1TET H11 36 3.556 2.960 0.329 - 1TET H12 37 3.882 3.221 0.256 - 1TET H13 38 3.509 3.165 0.273 - 1TET H14 39 3.676 3.351 0.121 - 1TET H15 40 3.590 3.284 0.466 - 1TET H16 41 3.545 3.399 0.347 - 1TET H17 42 3.721 3.369 0.364 - 1TET H18 43 4.306 2.746 0.151 - 1TET H19 44 4.247 2.583 -0.012 - 2TET C23 45 3.534 3.239 0.030 - 2TET O3 46 3.453 3.154 0.049 - 2TET C24 47 3.546 3.305 -0.102 - 2TET C25 48 3.657 3.389 -0.138 - 2TET C26 49 3.664 3.455 -0.258 - 2TET C27 50 3.568 3.437 -0.360 - 2TET C28 51 3.572 3.506 -0.488 - 2TET C29 52 3.689 3.513 -0.573 - 2TET C30 53 3.680 3.585 -0.694 - 2TET C31 54 3.558 3.647 -0.734 - 2TET O4 55 3.538 3.700 -0.859 - 2TET C32 56 3.652 3.750 -0.929 - 2TET C33 57 3.442 3.631 -0.657 - 2TET C34 58 3.451 3.564 -0.536 - 2TET C35 59 3.818 3.454 -0.537 - 2TET C36 60 3.837 3.318 -0.495 - 2TET C37 61 3.969 3.265 -0.485 - 2TET C38 62 4.080 3.347 -0.516 - 2TET C39 63 4.065 3.482 -0.547 - 2TET C40 64 3.931 3.531 -0.564 - 2TET C41 65 4.190 3.569 -0.562 - 2TET N2 66 4.194 3.673 -0.463 - 2TET C42 67 4.191 3.630 -0.702 - 2TET C43 68 3.461 3.359 -0.325 - 2TET C44 69 3.449 3.289 -0.204 - 2TET H20 70 3.738 3.413 -0.072 - 2TET H21 71 3.739 3.528 -0.285 - 2TET H22 72 3.763 3.586 -0.764 - 2TET H23 73 3.718 3.665 -0.946 - 2TET H24 74 3.708 3.830 -0.879 - 2TET H25 75 3.625 3.793 -1.026 - 2TET H26 76 3.346 3.666 -0.694 - 2TET H27 77 3.364 3.557 -0.470 - 2TET H28 78 3.752 3.252 -0.476 - 2TET H29 79 3.988 3.162 -0.459 - 2TET H30 80 4.178 3.304 -0.504 - 2TET H31 81 3.919 3.634 -0.594 - 2TET H32 82 4.275 3.501 -0.546 - 2TET H33 83 4.117 3.667 -0.396 - 2TET H34 84 4.198 3.546 -0.772 - 2TET H35 85 4.277 3.695 -0.722 - 2TET H36 86 4.098 3.683 -0.720 - 2TET H37 87 3.389 3.340 -0.404 - 2TET H38 88 3.371 3.216 -0.188 - 3TET C45 89 4.313 3.733 -0.426 - 3TET O5 90 4.412 3.734 -0.506 - 3TET C46 91 4.332 3.793 -0.296 - 3TET C47 92 4.233 3.791 -0.201 - 3TET C48 93 4.247 3.864 -0.079 - 3TET C49 94 4.364 3.938 -0.049 - 3TET C50 95 4.375 4.023 0.074 - 3TET C51 96 4.349 3.971 0.201 - 3TET C52 97 4.357 4.056 0.309 - 3TET C53 98 4.402 4.188 0.305 - 3TET O6 99 4.414 4.269 0.416 - 3TET C54 100 4.430 4.207 0.541 - 3TET C55 101 4.417 4.242 0.177 - 3TET C56 102 4.401 4.162 0.060 - 3TET C57 103 4.315 3.831 0.218 - 3TET C58 104 4.409 3.730 0.180 - 3TET C59 105 4.380 3.598 0.198 - 3TET C60 106 4.251 3.564 0.249 - 3TET C61 107 4.158 3.662 0.281 - 3TET C62 108 4.191 3.796 0.269 - 3TET C63 109 4.023 3.623 0.337 - 3TET N3 110 3.911 3.683 0.266 - 3TET C64 111 4.011 3.638 0.488 - 3TET C65 112 4.466 3.927 -0.139 - 3TET C66 113 4.452 3.866 -0.263 - 3TET H39 114 4.143 3.733 -0.215 - 3TET H40 115 4.162 3.848 -0.014 - 3TET H41 116 4.340 4.011 0.406 - 3TET H42 117 4.332 4.181 0.581 - 3TET H43 118 4.467 4.284 0.610 - 3TET H44 119 4.498 4.121 0.535 - 3TET H45 120 4.443 4.346 0.161 - 3TET H46 121 4.415 4.210 -0.035 - 3TET H47 122 4.500 3.780 0.152 - 3TET H48 123 4.449 3.522 0.165 - 3TET H49 124 4.228 3.461 0.271 - 3TET H50 125 4.122 3.876 0.294 - 3TET H51 126 4.011 3.515 0.326 - 3TET H52 127 3.886 3.776 0.300 - 3TET H53 128 3.917 3.603 0.534 - 3TET H54 129 4.032 3.742 0.513 - 3TET H55 130 4.091 3.575 0.525 - 3TET H56 131 4.556 3.984 -0.114 - 3TET H57 132 4.533 3.879 -0.334 - 4TET C67 133 3.830 3.623 0.177 - 4TET O7 134 3.833 3.500 0.162 - 4TET C68 135 3.726 3.690 0.087 - 4TET C69 136 3.597 3.638 0.072 - 4TET C70 137 3.507 3.704 -0.014 - 4TET C71 138 3.549 3.810 -0.093 - 4TET C72 139 3.448 3.866 -0.187 - 4TET C73 140 3.411 4.002 -0.190 - 4TET C74 141 3.329 4.048 -0.294 - 4TET C75 142 3.272 3.956 -0.390 - 4TET O8 143 3.199 3.986 -0.498 - 4TET C76 144 3.196 4.126 -0.539 - 4TET C77 145 3.302 3.823 -0.381 - 4TET C78 146 3.386 3.781 -0.278 - 4TET C79 147 3.460 4.104 -0.090 - 4TET C80 148 3.510 4.226 -0.132 - 4TET C81 149 3.546 4.320 -0.035 - 4TET C82 150 3.559 4.290 0.099 - 4TET C83 151 3.525 4.163 0.147 - 4TET C84 152 3.471 4.071 0.048 - 4TET C85 153 3.554 4.123 0.290 - 4TET N4 154 3.662 4.031 0.305 - 4TET C86 155 3.432 4.062 0.356 - 4TET C87 156 3.679 3.858 -0.079 - 4TET C88 157 3.766 3.798 0.011 - 4TET H58 158 3.566 3.548 0.123 - 4TET H59 159 3.403 3.674 -0.016 - 4TET H60 160 3.308 4.154 -0.299 - 4TET H61 161 3.298 4.164 -0.536 - 4TET H62 162 3.136 4.187 -0.471 - 4TET H63 163 3.167 4.137 -0.643 - 4TET H64 164 3.266 3.755 -0.457 - 4TET H65 165 3.409 3.675 -0.272 - 4TET H66 166 3.513 4.256 -0.236 - 4TET H67 167 3.570 4.423 -0.060 - 4TET H68 168 3.595 4.361 0.172 - 4TET H69 169 3.445 3.971 0.081 - 4TET H70 170 3.583 4.212 0.346 - 4TET H71 171 3.643 3.931 0.316 - 4TET H72 172 3.444 4.070 0.465 - 4TET H73 173 3.423 3.959 0.322 - 4TET H74 174 3.339 4.116 0.332 - 4TET H75 175 3.708 3.943 -0.139 - 4TET H76 176 3.869 3.830 0.022 - 5CAP C89 177 4.083 2.374 -0.299 - 5CAP O9 178 4.118 2.460 -0.190 - 5CAP H77 179 4.003 2.306 -0.268 - 5CAP H78 180 4.171 2.319 -0.332 - 5CAP H79 181 4.048 2.433 -0.384 - 6CAP C90 182 4.000 4.211 0.103 - 6CAP C91 183 3.952 4.253 0.239 - 6CAP C92 184 3.932 4.403 0.240 - 6CAP C93 185 4.049 4.212 0.351 - 6CAP O10 186 3.822 4.205 0.267 - 6CAP C94 187 3.794 4.072 0.279 - 6CAP O11 188 3.877 3.982 0.281 - 6CAP H80 189 4.097 4.259 0.089 - 6CAP H81 190 3.928 4.235 0.024 - 6CAP H82 191 4.018 4.103 0.102 - 6CAP H83 192 4.026 4.455 0.219 - 6CAP H84 193 3.890 4.436 0.336 - 6CAP H85 194 3.863 4.432 0.161 - 6CAP H86 195 4.136 4.276 0.349 - 6CAP H87 196 3.993 4.219 0.445 - 6CAP H88 197 4.085 4.111 0.330 - 4.30527 4.30527 4.30527 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238400.0 - 197 - 1TET C1 1 3.818 2.973 0.719 - 1TET O1 2 3.772 3.061 0.797 - 1TET C2 3 3.909 3.018 0.608 - 1TET C3 4 3.955 2.925 0.517 - 1TET C4 5 4.042 2.968 0.419 - 1TET C5 6 4.086 3.097 0.407 - 1TET C6 7 4.182 3.132 0.305 - 1TET C7 8 4.171 3.091 0.169 - 1TET C8 9 4.289 3.119 0.093 - 1TET C9 10 4.401 3.189 0.137 - 1TET O2 11 4.511 3.230 0.068 - 1TET C10 12 4.519 3.183 -0.072 - 1TET C11 13 4.403 3.235 0.267 - 1TET C12 14 4.298 3.198 0.351 - 1TET C13 15 4.058 3.022 0.110 - 1TET C14 16 4.070 2.902 0.039 - 1TET C15 17 3.961 2.835 -0.016 - 1TET C16 18 3.834 2.891 -0.001 - 1TET C17 19 3.820 3.017 0.054 - 1TET C18 20 3.932 3.077 0.121 - 1TET C19 21 3.678 3.074 0.059 - 1TET N1 22 3.676 3.172 -0.040 - 1TET C20 23 3.637 3.137 0.191 - 1TET C21 24 4.029 3.188 0.495 - 1TET C22 25 3.950 3.153 0.599 - 1TET H1 26 3.929 2.819 0.520 - 1TET H2 27 4.076 2.889 0.352 - 1TET H3 28 4.289 3.098 -0.013 - 1TET H4 29 4.426 3.207 -0.126 - 1TET H5 30 4.537 3.076 -0.077 - 1TET H6 31 4.603 3.234 -0.120 - 1TET H7 32 4.490 3.285 0.306 - 1TET H8 33 4.306 3.215 0.458 - 1TET H9 34 4.165 2.852 0.019 - 1TET H10 35 3.967 2.738 -0.064 - 1TET H11 36 3.744 2.845 -0.037 - 1TET H12 37 3.909 3.165 0.180 - 1TET H13 38 3.616 2.988 0.036 - 1TET H14 39 3.738 3.251 -0.028 - 1TET H15 40 3.686 3.082 0.271 - 1TET H16 41 3.529 3.130 0.202 - 1TET H17 42 3.677 3.237 0.207 - 1TET H18 43 4.061 3.292 0.489 - 1TET H19 44 3.925 3.230 0.672 - 2TET C23 45 3.600 3.174 -0.157 - 2TET O3 46 3.515 3.085 -0.166 - 2TET C24 47 3.614 3.284 -0.248 - 2TET C25 48 3.731 3.355 -0.259 - 2TET C26 49 3.735 3.453 -0.360 - 2TET C27 50 3.634 3.466 -0.460 - 2TET C28 51 3.636 3.568 -0.569 - 2TET C29 52 3.754 3.598 -0.645 - 2TET C30 53 3.753 3.696 -0.747 - 2TET C31 54 3.635 3.771 -0.769 - 2TET O4 55 3.637 3.868 -0.866 - 2TET C32 56 3.548 3.974 -0.848 - 2TET C33 57 3.516 3.734 -0.703 - 2TET C34 58 3.519 3.642 -0.604 - 2TET C35 59 3.883 3.528 -0.633 - 2TET C36 60 3.892 3.387 -0.622 - 2TET C37 61 4.016 3.320 -0.619 - 2TET C38 62 4.131 3.391 -0.630 - 2TET C39 63 4.133 3.531 -0.645 - 2TET C40 64 4.014 3.596 -0.634 - 2TET C41 65 4.261 3.599 -0.678 - 2TET N2 66 4.283 3.707 -0.582 - 2TET C42 67 4.251 3.662 -0.822 - 2TET C43 68 3.519 3.391 -0.443 - 2TET C44 69 3.508 3.298 -0.340 - 2TET H20 70 3.816 3.344 -0.193 - 2TET H21 71 3.817 3.524 -0.366 - 2TET H22 72 3.839 3.720 -0.808 - 2TET H23 73 3.562 4.019 -0.748 - 2TET H24 74 3.443 3.945 -0.859 - 2TET H25 75 3.577 4.050 -0.920 - 2TET H26 76 3.425 3.788 -0.731 - 2TET H27 77 3.424 3.619 -0.558 - 2TET H28 78 3.800 3.328 -0.618 - 2TET H29 79 4.024 3.212 -0.618 - 2TET H30 80 4.227 3.343 -0.616 - 2TET H31 81 4.012 3.704 -0.642 - 2TET H32 82 4.348 3.532 -0.686 - 2TET H33 83 4.204 3.767 -0.555 - 2TET H34 84 4.214 3.588 -0.893 - 2TET H35 85 4.351 3.696 -0.853 - 2TET H36 86 4.184 3.748 -0.822 - 2TET H37 87 3.438 3.390 -0.515 - 2TET H38 88 3.413 3.248 -0.324 - 3TET C45 89 4.394 3.705 -0.502 - 3TET O5 90 4.499 3.653 -0.531 - 3TET C46 91 4.395 3.781 -0.373 - 3TET C47 92 4.270 3.811 -0.316 - 3TET C48 93 4.275 3.863 -0.188 - 3TET C49 94 4.390 3.902 -0.125 - 3TET C50 95 4.378 3.968 0.002 - 3TET C51 96 4.308 3.905 0.115 - 3TET C52 97 4.292 3.981 0.229 - 3TET C53 98 4.326 4.121 0.241 - 3TET O6 99 4.280 4.188 0.355 - 3TET C54 100 4.260 4.330 0.340 - 3TET C55 101 4.401 4.178 0.136 - 3TET C56 102 4.425 4.101 0.016 - 3TET C57 103 4.285 3.758 0.113 - 3TET C58 104 4.368 3.668 0.047 - 3TET C59 105 4.341 3.530 0.051 - 3TET C60 106 4.222 3.481 0.111 - 3TET C61 107 4.135 3.564 0.168 - 3TET C62 108 4.166 3.700 0.174 - 3TET C63 109 4.003 3.512 0.232 - 3TET N3 110 3.893 3.589 0.182 - 3TET C64 111 4.019 3.528 0.389 - 3TET C65 112 4.518 3.878 -0.183 - 3TET C66 113 4.515 3.813 -0.310 - 3TET H39 114 4.173 3.776 -0.346 - 3TET H40 115 4.181 3.880 -0.137 - 3TET H41 116 4.248 3.937 0.317 - 3TET H42 117 4.207 4.367 0.427 - 3TET H43 118 4.204 4.354 0.249 - 3TET H44 119 4.357 4.383 0.338 - 3TET H45 120 4.436 4.279 0.144 - 3TET H46 121 4.471 4.148 -0.071 - 3TET H47 122 4.461 3.702 0.003 - 3TET H48 123 4.410 3.461 0.004 - 3TET H49 124 4.192 3.377 0.107 - 3TET H50 125 4.097 3.773 0.217 - 3TET H51 126 3.984 3.408 0.203 - 3TET H52 127 3.898 3.689 0.204 - 3TET H53 128 4.120 3.498 0.421 - 3TET H54 129 3.950 3.457 0.434 - 3TET H55 130 4.000 3.630 0.422 - 3TET H56 131 4.611 3.914 -0.141 - 3TET H57 132 4.607 3.794 -0.363 - 4TET C67 133 3.799 3.548 0.091 - 4TET O7 134 3.778 3.432 0.072 - 4TET C68 135 3.719 3.652 0.019 - 4TET C69 136 3.759 3.783 -0.014 - 4TET C70 137 3.684 3.867 -0.097 - 4TET C71 138 3.558 3.820 -0.146 - 4TET C72 139 3.470 3.902 -0.231 - 4TET C73 140 3.438 4.044 -0.215 - 4TET C74 141 3.358 4.109 -0.303 - 4TET C75 142 3.288 4.042 -0.403 - 4TET O8 143 3.187 4.106 -0.466 - 4TET C76 144 3.137 4.052 -0.594 - 4TET C77 145 3.312 3.904 -0.416 - 4TET C78 146 3.404 3.834 -0.334 - 4TET C79 147 3.509 4.112 -0.106 - 4TET C80 148 3.585 4.229 -0.131 - 4TET C81 149 3.650 4.303 -0.034 - 4TET C82 150 3.651 4.255 0.093 - 4TET C83 151 3.580 4.143 0.130 - 4TET C84 152 3.505 4.073 0.033 - 4TET C85 153 3.587 4.098 0.272 - 4TET N4 154 3.646 3.960 0.264 - 4TET C86 155 3.455 4.092 0.342 - 4TET C87 156 3.523 3.690 -0.117 - 4TET C88 157 3.599 3.602 -0.031 - 4TET H58 158 3.854 3.813 0.028 - 4TET H59 159 3.718 3.969 -0.118 - 4TET H60 160 3.328 4.211 -0.278 - 4TET H61 161 3.219 4.042 -0.666 - 4TET H62 162 3.067 4.122 -0.642 - 4TET H63 163 3.085 3.958 -0.582 - 4TET H64 164 3.251 3.843 -0.480 - 4TET H65 165 3.426 3.730 -0.355 - 4TET H66 166 3.585 4.263 -0.234 - 4TET H67 167 3.688 4.403 -0.050 - 4TET H68 168 3.715 4.303 0.165 - 4TET H69 169 3.445 3.986 0.061 - 4TET H70 170 3.655 4.165 0.326 - 4TET H71 171 3.648 3.914 0.174 - 4TET H72 172 3.397 4.017 0.288 - 4TET H73 173 3.420 4.196 0.340 - 4TET H74 174 3.468 4.051 0.442 - 4TET H75 175 3.434 3.642 -0.156 - 4TET H76 176 3.558 3.501 -0.035 - 5CAP C89 177 3.735 2.788 0.845 - 5CAP O9 178 3.793 2.840 0.726 - 5CAP H77 179 3.628 2.806 0.841 - 5CAP H78 180 3.769 2.836 0.937 - 5CAP H79 181 3.766 2.682 0.847 - 6CAP C90 182 3.810 3.810 0.627 - 6CAP C91 183 3.848 3.952 0.576 - 6CAP C92 184 3.987 3.966 0.517 - 6CAP C93 185 3.824 4.053 0.685 - 6CAP O10 186 3.756 3.987 0.467 - 6CAP C94 187 3.739 3.917 0.355 - 6CAP O11 188 3.803 3.817 0.316 - 6CAP H80 189 3.888 3.775 0.695 - 6CAP H81 190 3.795 3.735 0.549 - 6CAP H82 191 3.715 3.815 0.682 - 6CAP H83 192 4.060 3.970 0.599 - 6CAP H84 193 3.996 4.063 0.469 - 6CAP H85 194 4.016 3.886 0.447 - 6CAP H86 195 3.878 4.025 0.774 - 6CAP H87 196 3.857 4.153 0.649 - 6CAP H88 197 3.718 4.074 0.705 - 4.31269 4.31269 4.31269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238600.0 - 197 - 1TET C1 1 3.838 3.081 0.688 - 1TET O1 2 3.781 3.182 0.734 - 1TET C2 3 3.916 3.092 0.563 - 1TET C3 4 3.932 2.978 0.481 - 1TET C4 5 4.025 2.977 0.375 - 1TET C5 6 4.097 3.089 0.339 - 1TET C6 7 4.186 3.100 0.226 - 1TET C7 8 4.168 3.050 0.096 - 1TET C8 9 4.269 3.066 -0.002 - 1TET C9 10 4.391 3.127 0.028 - 1TET O2 11 4.479 3.145 -0.078 - 1TET C10 12 4.604 3.204 -0.043 - 1TET C11 13 4.411 3.176 0.160 - 1TET C12 14 4.311 3.158 0.259 - 1TET C13 15 4.042 2.997 0.050 - 1TET C14 16 4.033 2.880 -0.027 - 1TET C15 17 3.909 2.835 -0.068 - 1TET C16 18 3.791 2.900 -0.029 - 1TET C17 19 3.792 3.020 0.044 - 1TET C18 20 3.922 3.068 0.082 - 1TET C19 21 3.663 3.093 0.076 - 1TET N1 22 3.646 3.198 -0.022 - 1TET C20 23 3.659 3.151 0.221 - 1TET C21 24 4.077 3.203 0.420 - 1TET C22 25 3.990 3.208 0.530 - 1TET H1 26 3.874 2.890 0.506 - 1TET H2 27 4.036 2.881 0.325 - 1TET H3 28 4.252 3.033 -0.103 - 1TET H4 29 4.591 3.306 -0.007 - 1TET H5 30 4.665 3.209 -0.134 - 1TET H6 31 4.657 3.149 0.036 - 1TET H7 32 4.504 3.220 0.196 - 1TET H8 33 4.340 3.187 0.359 - 1TET H9 34 4.121 2.830 -0.064 - 1TET H10 35 3.906 2.748 -0.132 - 1TET H11 36 3.701 2.853 -0.066 - 1TET H12 37 3.939 3.155 0.145 - 1TET H13 38 3.577 3.026 0.060 - 1TET H14 39 3.699 3.283 -0.000 - 1TET H15 40 3.655 3.067 0.291 - 1TET H16 41 3.567 3.210 0.225 - 1TET H17 42 3.748 3.213 0.233 - 1TET H18 43 4.126 3.294 0.388 - 1TET H19 44 3.993 3.296 0.594 - 2TET C23 45 3.583 3.183 -0.146 - 2TET O3 46 3.517 3.079 -0.159 - 2TET C24 47 3.598 3.272 -0.258 - 2TET C25 48 3.694 3.376 -0.260 - 2TET C26 49 3.701 3.473 -0.366 - 2TET C27 50 3.621 3.455 -0.478 - 2TET C28 51 3.628 3.550 -0.590 - 2TET C29 52 3.751 3.581 -0.658 - 2TET C30 53 3.749 3.670 -0.765 - 2TET C31 54 3.629 3.730 -0.804 - 2TET O4 55 3.636 3.809 -0.917 - 2TET C32 56 3.526 3.901 -0.941 - 2TET C33 57 3.512 3.704 -0.732 - 2TET C34 58 3.510 3.612 -0.630 - 2TET C35 59 3.881 3.504 -0.620 - 2TET C36 60 3.880 3.368 -0.610 - 2TET C37 61 3.996 3.288 -0.599 - 2TET C38 62 4.121 3.349 -0.592 - 2TET C39 63 4.128 3.491 -0.596 - 2TET C40 64 4.007 3.564 -0.626 - 2TET C41 65 4.262 3.556 -0.598 - 2TET N2 66 4.262 3.659 -0.502 - 2TET C42 67 4.282 3.626 -0.733 - 2TET C43 68 3.527 3.352 -0.476 - 2TET C44 69 3.517 3.260 -0.373 - 2TET H20 70 3.769 3.394 -0.183 - 2TET H21 71 3.774 3.554 -0.369 - 2TET H22 72 3.832 3.699 -0.827 - 2TET H23 73 3.519 3.974 -0.859 - 2TET H24 74 3.437 3.838 -0.945 - 2TET H25 75 3.537 3.954 -1.036 - 2TET H26 76 3.418 3.747 -0.763 - 2TET H27 77 3.418 3.595 -0.575 - 2TET H28 78 3.786 3.316 -0.625 - 2TET H29 79 3.980 3.182 -0.583 - 2TET H30 80 4.214 3.296 -0.576 - 2TET H31 81 4.009 3.669 -0.651 - 2TET H32 82 4.343 3.486 -0.577 - 2TET H33 83 4.172 3.691 -0.468 - 2TET H34 84 4.285 3.554 -0.815 - 2TET H35 85 4.378 3.676 -0.741 - 2TET H36 86 4.203 3.699 -0.748 - 2TET H37 87 3.452 3.338 -0.554 - 2TET H38 88 3.431 3.194 -0.378 - 3TET C45 89 4.380 3.719 -0.450 - 3TET O5 90 4.489 3.705 -0.511 - 3TET C46 91 4.381 3.793 -0.322 - 3TET C47 92 4.258 3.808 -0.251 - 3TET C48 93 4.259 3.859 -0.116 - 3TET C49 94 4.385 3.901 -0.062 - 3TET C50 95 4.391 3.942 0.077 - 3TET C51 96 4.337 3.866 0.188 - 3TET C52 97 4.345 3.926 0.318 - 3TET C53 98 4.400 4.049 0.342 - 3TET O6 99 4.383 4.089 0.471 - 3TET C54 100 4.371 4.230 0.491 - 3TET C55 101 4.443 4.130 0.230 - 3TET C56 102 4.440 4.072 0.103 - 3TET C57 103 4.295 3.727 0.175 - 3TET C58 104 4.364 3.631 0.096 - 3TET C59 105 4.316 3.504 0.077 - 3TET C60 106 4.193 3.462 0.127 - 3TET C61 107 4.118 3.554 0.206 - 3TET C62 108 4.171 3.686 0.226 - 3TET C63 109 3.979 3.522 0.257 - 3TET N3 110 3.878 3.597 0.177 - 3TET C64 111 3.966 3.562 0.399 - 3TET C65 112 4.503 3.887 -0.136 - 3TET C66 113 4.504 3.835 -0.270 - 3TET H39 114 4.162 3.769 -0.283 - 3TET H40 115 4.164 3.871 -0.065 - 3TET H41 116 4.303 3.875 0.404 - 3TET H42 117 4.471 4.275 0.493 - 3TET H43 118 4.330 4.248 0.591 - 3TET H44 119 4.307 4.277 0.416 - 3TET H45 120 4.475 4.232 0.242 - 3TET H46 121 4.480 4.135 0.023 - 3TET H47 122 4.459 3.659 0.051 - 3TET H48 123 4.375 3.432 0.022 - 3TET H49 124 4.163 3.360 0.108 - 3TET H50 125 4.104 3.763 0.262 - 3TET H51 126 3.962 3.413 0.258 - 3TET H52 127 3.888 3.699 0.177 - 3TET H53 128 4.057 3.538 0.454 - 3TET H54 129 3.882 3.506 0.444 - 3TET H55 130 3.936 3.667 0.409 - 3TET H56 131 4.600 3.909 -0.092 - 3TET H57 132 4.593 3.831 -0.331 - 4TET C67 133 3.798 3.536 0.087 - 4TET O7 134 3.806 3.413 0.076 - 4TET C68 135 3.705 3.615 0.012 - 4TET C69 136 3.738 3.745 -0.033 - 4TET C70 137 3.654 3.816 -0.116 - 4TET C71 138 3.528 3.771 -0.151 - 4TET C72 139 3.438 3.845 -0.233 - 4TET C73 140 3.414 3.987 -0.226 - 4TET C74 141 3.324 4.045 -0.310 - 4TET C75 142 3.247 3.978 -0.404 - 4TET O8 143 3.164 4.035 -0.498 - 4TET C76 144 3.118 4.161 -0.460 - 4TET C77 145 3.284 3.841 -0.418 - 4TET C78 146 3.375 3.772 -0.333 - 4TET C79 147 3.474 4.074 -0.129 - 4TET C80 148 3.532 4.192 -0.179 - 4TET C81 149 3.596 4.284 -0.090 - 4TET C82 150 3.604 4.252 0.046 - 4TET C83 151 3.543 4.137 0.095 - 4TET C84 152 3.474 4.049 0.011 - 4TET C85 153 3.559 4.105 0.245 - 4TET N4 154 3.644 3.987 0.242 - 4TET C86 155 3.434 4.080 0.318 - 4TET C87 156 3.490 3.647 -0.098 - 4TET C88 157 3.579 3.569 -0.021 - 4TET H58 158 3.839 3.778 -0.018 - 4TET H59 159 3.684 3.910 -0.160 - 4TET H60 160 3.306 4.153 -0.304 - 4TET H61 161 3.068 4.161 -0.361 - 4TET H62 162 3.049 4.192 -0.538 - 4TET H63 163 3.186 4.247 -0.455 - 4TET H64 164 3.237 3.784 -0.497 - 4TET H65 165 3.399 3.668 -0.349 - 4TET H66 166 3.529 4.222 -0.284 - 4TET H67 167 3.646 4.373 -0.128 - 4TET H68 168 3.663 4.308 0.118 - 4TET H69 169 3.426 3.958 0.047 - 4TET H70 170 3.617 4.185 0.292 - 4TET H71 171 3.637 3.932 0.157 - 4TET H72 172 3.367 4.002 0.280 - 4TET H73 173 3.373 4.170 0.320 - 4TET H74 174 3.459 4.059 0.423 - 4TET H75 175 3.390 3.608 -0.109 - 4TET H76 176 3.554 3.473 0.022 - 5CAP C89 177 3.817 2.971 0.885 - 5CAP O9 178 3.830 2.964 0.745 - 5CAP H77 179 3.820 2.868 0.925 - 5CAP H78 180 3.722 3.018 0.913 - 5CAP H79 181 3.898 3.028 0.930 - 6CAP C90 182 3.815 3.957 0.586 - 6CAP C91 183 3.893 4.054 0.493 - 6CAP C92 184 4.034 4.007 0.457 - 6CAP C93 185 3.895 4.192 0.557 - 6CAP O10 186 3.820 4.090 0.375 - 6CAP C94 187 3.769 3.991 0.296 - 6CAP O11 188 3.829 3.890 0.264 - 6CAP H80 189 3.850 3.966 0.689 - 6CAP H81 190 3.824 3.852 0.560 - 6CAP H82 191 3.708 3.980 0.571 - 6CAP H83 192 4.071 4.055 0.367 - 6CAP H84 193 4.040 3.899 0.446 - 6CAP H85 194 4.101 4.034 0.539 - 6CAP H86 195 3.966 4.188 0.640 - 6CAP H87 196 3.933 4.272 0.493 - 6CAP H88 197 3.800 4.226 0.597 - 4.32678 4.32678 4.32678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 239000.0 - 197 - 1TET C1 1 3.864 3.080 0.708 - 1TET O1 2 3.847 3.176 0.780 - 1TET C2 3 3.952 3.099 0.593 - 1TET C3 4 3.985 2.986 0.516 - 1TET C4 5 4.061 2.996 0.397 - 1TET C5 6 4.126 3.116 0.366 - 1TET C6 7 4.219 3.128 0.254 - 1TET C7 8 4.208 3.061 0.132 - 1TET C8 9 4.313 3.062 0.042 - 1TET C9 10 4.434 3.118 0.075 - 1TET O2 11 4.538 3.106 -0.015 - 1TET C10 12 4.673 3.133 0.020 - 1TET C11 13 4.447 3.189 0.193 - 1TET C12 14 4.336 3.201 0.278 - 1TET C13 15 4.087 2.990 0.094 - 1TET C14 16 4.101 2.854 0.063 - 1TET C15 17 3.980 2.785 0.031 - 1TET C16 18 3.855 2.843 0.033 - 1TET C17 19 3.842 2.975 0.069 - 1TET C18 20 3.959 3.053 0.107 - 1TET C19 21 3.703 3.030 0.082 - 1TET N1 22 3.690 3.138 -0.016 - 1TET C20 23 3.677 3.098 0.219 - 1TET C21 24 4.099 3.226 0.450 - 1TET C22 25 4.010 3.219 0.557 - 1TET H1 26 3.939 2.890 0.538 - 1TET H2 27 4.072 2.907 0.334 - 1TET H3 28 4.297 3.008 -0.052 - 1TET H4 29 4.729 3.160 -0.069 - 1TET H5 30 4.720 3.044 0.065 - 1TET H6 31 4.681 3.226 0.076 - 1TET H7 32 4.538 3.236 0.229 - 1TET H8 33 4.344 3.256 0.372 - 1TET H9 34 4.194 2.801 0.048 - 1TET H10 35 3.990 2.683 -0.006 - 1TET H11 36 3.775 2.781 -0.006 - 1TET H12 37 3.956 3.159 0.134 - 1TET H13 38 3.629 2.953 0.059 - 1TET H14 39 3.707 3.234 0.014 - 1TET H15 40 3.571 3.128 0.223 - 1TET H16 41 3.744 3.184 0.230 - 1TET H17 42 3.703 3.036 0.305 - 1TET H18 43 4.152 3.319 0.436 - 1TET H19 44 3.986 3.310 0.611 - 2TET C23 45 3.628 3.118 -0.143 - 2TET O3 46 3.604 3.005 -0.168 - 2TET C24 47 3.610 3.234 -0.241 - 2TET C25 48 3.680 3.356 -0.234 - 2TET C26 49 3.665 3.453 -0.335 - 2TET C27 50 3.581 3.434 -0.443 - 2TET C28 51 3.562 3.536 -0.546 - 2TET C29 52 3.672 3.589 -0.621 - 2TET C30 53 3.649 3.687 -0.721 - 2TET C31 54 3.517 3.726 -0.754 - 2TET O4 55 3.489 3.822 -0.849 - 2TET C32 56 3.591 3.877 -0.925 - 2TET C33 57 3.411 3.661 -0.687 - 2TET C34 58 3.438 3.567 -0.590 - 2TET C35 59 3.809 3.539 -0.616 - 2TET C36 60 3.832 3.403 -0.621 - 2TET C37 61 3.960 3.352 -0.638 - 2TET C38 62 4.067 3.444 -0.654 - 2TET C39 63 4.044 3.584 -0.643 - 2TET C40 64 3.915 3.631 -0.612 - 2TET C41 65 4.155 3.685 -0.635 - 2TET N2 66 4.169 3.735 -0.503 - 2TET C42 67 4.122 3.797 -0.739 - 2TET C43 68 3.513 3.320 -0.453 - 2TET C44 69 3.533 3.217 -0.361 - 2TET H20 70 3.749 3.379 -0.154 - 2TET H21 71 3.722 3.546 -0.323 - 2TET H22 72 3.733 3.737 -0.769 - 2TET H23 73 3.533 3.902 -1.015 - 2TET H24 74 3.670 3.809 -0.956 - 2TET H25 75 3.631 3.967 -0.879 - 2TET H26 76 3.307 3.676 -0.716 - 2TET H27 77 3.353 3.518 -0.544 - 2TET H28 78 3.749 3.334 -0.615 - 2TET H29 79 3.971 3.244 -0.641 - 2TET H30 80 4.167 3.403 -0.672 - 2TET H31 81 3.884 3.734 -0.600 - 2TET H32 82 4.247 3.632 -0.660 - 2TET H33 83 4.122 3.681 -0.431 - 2TET H34 84 4.086 3.749 -0.831 - 2TET H35 85 4.212 3.853 -0.766 - 2TET H36 86 4.048 3.866 -0.698 - 2TET H37 87 3.443 3.303 -0.535 - 2TET H38 88 3.477 3.125 -0.376 - 3TET C45 89 4.276 3.811 -0.460 - 3TET O5 90 4.362 3.846 -0.538 - 3TET C46 91 4.299 3.834 -0.315 - 3TET C47 92 4.193 3.822 -0.221 - 3TET C48 93 4.222 3.845 -0.088 - 3TET C49 94 4.351 3.877 -0.040 - 3TET C50 95 4.369 3.893 0.109 - 3TET C51 96 4.331 3.811 0.216 - 3TET C52 97 4.367 3.841 0.347 - 3TET C53 98 4.444 3.953 0.380 - 3TET O6 99 4.481 3.978 0.507 - 3TET C54 100 4.479 4.115 0.543 - 3TET C55 101 4.487 4.035 0.274 - 3TET C56 102 4.451 4.005 0.139 - 3TET C57 103 4.273 3.682 0.186 - 3TET C58 104 4.342 3.585 0.111 - 3TET C59 105 4.281 3.465 0.080 - 3TET C60 106 4.146 3.443 0.118 - 3TET C61 107 4.071 3.539 0.182 - 3TET C62 108 4.135 3.661 0.218 - 3TET C63 109 3.931 3.506 0.229 - 3TET N3 110 3.840 3.591 0.157 - 3TET C64 111 3.914 3.525 0.378 - 3TET C65 112 4.447 3.891 -0.134 - 3TET C66 113 4.430 3.878 -0.267 - 3TET H39 114 4.092 3.802 -0.256 - 3TET H40 115 4.142 3.844 -0.014 - 3TET H41 116 4.339 3.776 0.429 - 3TET H42 117 4.568 4.171 0.511 - 3TET H43 118 4.472 4.122 0.652 - 3TET H44 119 4.389 4.163 0.504 - 3TET H45 120 4.543 4.126 0.294 - 3TET H46 121 4.488 4.076 0.066 - 3TET H47 122 4.443 3.611 0.079 - 3TET H48 123 4.333 3.391 0.019 - 3TET H49 124 4.103 3.346 0.095 - 3TET H50 125 4.082 3.742 0.267 - 3TET H51 126 3.904 3.402 0.211 - 3TET H52 127 3.868 3.688 0.144 - 3TET H53 128 4.001 3.500 0.440 - 3TET H54 129 3.829 3.467 0.413 - 3TET H55 130 3.879 3.626 0.400 - 3TET H56 131 4.548 3.895 -0.094 - 3TET H57 132 4.522 3.893 -0.324 - 4TET C67 133 3.733 3.547 0.083 - 4TET O7 134 3.703 3.423 0.094 - 4TET C68 135 3.655 3.643 0.003 - 4TET C69 136 3.712 3.771 -0.033 - 4TET C70 137 3.650 3.857 -0.121 - 4TET C71 138 3.526 3.827 -0.173 - 4TET C72 139 3.456 3.925 -0.261 - 4TET C73 140 3.451 4.066 -0.250 - 4TET C74 141 3.401 4.144 -0.360 - 4TET C75 142 3.352 4.086 -0.474 - 4TET O8 143 3.312 4.171 -0.578 - 4TET C76 144 3.316 4.123 -0.711 - 4TET C77 145 3.356 3.945 -0.485 - 4TET C78 146 3.401 3.869 -0.374 - 4TET C79 147 3.492 4.138 -0.119 - 4TET C80 148 3.565 4.257 -0.133 - 4TET C81 149 3.617 4.322 -0.021 - 4TET C82 150 3.598 4.266 0.100 - 4TET C83 151 3.529 4.151 0.123 - 4TET C84 152 3.473 4.085 0.005 - 4TET C85 153 3.533 4.072 0.253 - 4TET N4 154 3.620 3.960 0.237 - 4TET C86 155 3.396 4.032 0.305 - 4TET C87 156 3.461 3.706 -0.134 - 4TET C88 157 3.532 3.615 -0.051 - 4TET H58 158 3.813 3.792 0.003 - 4TET H59 159 3.704 3.947 -0.147 - 4TET H60 160 3.388 4.251 -0.345 - 4TET H61 161 3.232 4.054 -0.723 - 4TET H62 162 3.412 4.082 -0.743 - 4TET H63 163 3.303 4.210 -0.777 - 4TET H64 164 3.319 3.901 -0.577 - 4TET H65 165 3.401 3.763 -0.398 - 4TET H66 166 3.570 4.301 -0.232 - 4TET H67 167 3.668 4.418 -0.025 - 4TET H68 168 3.652 4.306 0.186 - 4TET H69 169 3.421 3.991 0.019 - 4TET H70 170 3.570 4.140 0.331 - 4TET H71 171 3.608 3.902 0.154 - 4TET H72 172 3.361 3.953 0.238 - 4TET H73 173 3.317 4.107 0.315 - 4TET H74 174 3.412 3.985 0.402 - 4TET H75 175 3.365 3.676 -0.176 - 4TET H76 176 3.482 3.522 -0.023 - 5CAP C89 177 3.768 2.935 0.875 - 5CAP O9 178 3.819 2.956 0.740 - 5CAP H77 179 3.689 3.005 0.905 - 5CAP H78 180 3.849 2.935 0.947 - 5CAP H79 181 3.714 2.839 0.879 - 6CAP C90 182 3.944 3.961 0.537 - 6CAP C91 183 3.911 4.071 0.438 - 6CAP C92 184 4.018 4.082 0.335 - 6CAP C93 185 3.900 4.205 0.508 - 6CAP O10 186 3.784 4.062 0.377 - 6CAP C94 187 3.746 3.959 0.294 - 6CAP O11 188 3.814 3.868 0.259 - 6CAP H80 189 4.029 3.994 0.597 - 6CAP H81 190 3.979 3.864 0.499 - 6CAP H82 191 3.855 3.943 0.598 - 6CAP H83 192 3.983 4.148 0.254 - 6CAP H84 193 4.036 3.982 0.295 - 6CAP H85 194 4.117 4.117 0.366 - 6CAP H86 195 3.994 4.227 0.559 - 6CAP H87 196 3.885 4.283 0.434 - 6CAP H88 197 3.818 4.211 0.580 - 4.31082 4.31082 4.31082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 239200.0 - 197 - 1TET C1 1 3.946 3.084 0.743 - 1TET O1 2 3.967 3.171 0.829 - 1TET C2 3 4.007 3.094 0.607 - 1TET C3 4 4.007 2.986 0.521 - 1TET C4 5 4.066 2.982 0.395 - 1TET C5 6 4.130 3.093 0.346 - 1TET C6 7 4.213 3.089 0.227 - 1TET C7 8 4.176 3.029 0.106 - 1TET C8 9 4.277 3.014 0.010 - 1TET C9 10 4.408 3.063 0.023 - 1TET O2 11 4.482 3.044 -0.089 - 1TET C10 12 4.612 3.105 -0.095 - 1TET C11 13 4.438 3.126 0.144 - 1TET C12 14 4.342 3.136 0.245 - 1TET C13 15 4.044 2.971 0.082 - 1TET C14 16 4.030 2.836 0.035 - 1TET C15 17 3.909 2.778 0.011 - 1TET C16 18 3.792 2.858 0.023 - 1TET C17 19 3.802 2.988 0.074 - 1TET C18 20 3.927 3.043 0.109 - 1TET C19 21 3.675 3.064 0.101 - 1TET N1 22 3.660 3.162 -0.009 - 1TET C20 23 3.668 3.122 0.241 - 1TET C21 24 4.124 3.208 0.432 - 1TET C22 25 4.068 3.208 0.558 - 1TET H1 26 3.964 2.890 0.545 - 1TET H2 27 4.066 2.884 0.347 - 1TET H3 28 4.237 2.974 -0.082 - 1TET H4 29 4.593 3.212 -0.084 - 1TET H5 30 4.648 3.097 -0.199 - 1TET H6 31 4.689 3.071 -0.026 - 1TET H7 32 4.541 3.161 0.157 - 1TET H8 33 4.377 3.173 0.341 - 1TET H9 34 4.121 2.778 0.022 - 1TET H10 35 3.898 2.673 -0.013 - 1TET H11 36 3.691 2.821 0.005 - 1TET H12 37 3.938 3.147 0.138 - 1TET H13 38 3.590 2.996 0.095 - 1TET H14 39 3.722 3.244 -0.002 - 1TET H15 40 3.571 3.159 0.272 - 1TET H16 41 3.742 3.201 0.253 - 1TET H17 42 3.696 3.048 0.316 - 1TET H18 43 4.169 3.302 0.400 - 1TET H19 44 4.070 3.296 0.623 - 2TET C23 45 3.604 3.136 -0.136 - 2TET O3 46 3.543 3.031 -0.148 - 2TET C24 47 3.602 3.235 -0.247 - 2TET C25 48 3.682 3.348 -0.249 - 2TET C26 49 3.683 3.436 -0.357 - 2TET C27 50 3.600 3.416 -0.464 - 2TET C28 51 3.602 3.511 -0.578 - 2TET C29 52 3.719 3.543 -0.653 - 2TET C30 53 3.709 3.645 -0.747 - 2TET C31 54 3.583 3.711 -0.771 - 2TET O4 55 3.579 3.824 -0.843 - 2TET C32 56 3.594 3.804 -0.987 - 2TET C33 57 3.475 3.677 -0.692 - 2TET C34 58 3.480 3.575 -0.604 - 2TET C35 59 3.857 3.478 -0.635 - 2TET C36 60 3.865 3.341 -0.605 - 2TET C37 61 3.987 3.282 -0.579 - 2TET C38 62 4.103 3.357 -0.599 - 2TET C39 63 4.103 3.492 -0.631 - 2TET C40 64 3.978 3.548 -0.639 - 2TET C41 65 4.230 3.571 -0.637 - 2TET N2 66 4.234 3.678 -0.534 - 2TET C42 67 4.246 3.636 -0.774 - 2TET C43 68 3.516 3.304 -0.459 - 2TET C44 69 3.517 3.211 -0.361 - 2TET H20 70 3.747 3.361 -0.164 - 2TET H21 71 3.731 3.534 -0.358 - 2TET H22 72 3.790 3.666 -0.815 - 2TET H23 73 3.553 3.892 -1.037 - 2TET H24 74 3.534 3.723 -1.029 - 2TET H25 75 3.701 3.804 -1.005 - 2TET H26 76 3.387 3.736 -0.709 - 2TET H27 77 3.390 3.548 -0.549 - 2TET H28 78 3.775 3.279 -0.611 - 2TET H29 79 3.990 3.176 -0.556 - 2TET H30 80 4.197 3.303 -0.587 - 2TET H31 81 3.971 3.655 -0.656 - 2TET H32 82 4.319 3.510 -0.612 - 2TET H33 83 4.163 3.666 -0.462 - 2TET H34 84 4.243 3.565 -0.856 - 2TET H35 85 4.341 3.690 -0.771 - 2TET H36 86 4.170 3.714 -0.787 - 2TET H37 87 3.439 3.297 -0.534 - 2TET H38 88 3.448 3.127 -0.363 - 3TET C45 89 4.342 3.753 -0.502 - 3TET O5 90 4.446 3.740 -0.560 - 3TET C46 91 4.335 3.818 -0.370 - 3TET C47 92 4.215 3.837 -0.298 - 3TET C48 93 4.212 3.893 -0.174 - 3TET C49 94 4.330 3.929 -0.111 - 3TET C50 95 4.337 3.973 0.029 - 3TET C51 96 4.289 3.898 0.142 - 3TET C52 97 4.290 3.954 0.269 - 3TET C53 98 4.334 4.083 0.290 - 3TET O6 99 4.318 4.133 0.417 - 3TET C54 100 4.388 4.067 0.522 - 3TET C55 101 4.384 4.156 0.187 - 3TET C56 102 4.401 4.097 0.058 - 3TET C57 103 4.233 3.761 0.129 - 3TET C58 104 4.308 3.666 0.061 - 3TET C59 105 4.270 3.533 0.057 - 3TET C60 106 4.160 3.492 0.129 - 3TET C61 107 4.077 3.588 0.194 - 3TET C62 108 4.117 3.726 0.196 - 3TET C63 109 3.949 3.548 0.262 - 3TET N3 110 3.839 3.624 0.207 - 3TET C64 111 3.968 3.572 0.411 - 3TET C65 112 4.449 3.922 -0.182 - 3TET C66 113 4.454 3.866 -0.311 - 3TET H39 114 4.123 3.805 -0.347 - 3TET H40 115 4.114 3.889 -0.127 - 3TET H41 116 4.248 3.904 0.356 - 3TET H42 117 4.491 4.047 0.494 - 3TET H43 118 4.328 3.979 0.548 - 3TET H44 119 4.387 4.127 0.614 - 3TET H45 120 4.409 4.260 0.202 - 3TET H46 121 4.439 4.160 -0.022 - 3TET H47 122 4.406 3.693 0.023 - 3TET H48 123 4.342 3.461 0.021 - 3TET H49 124 4.133 3.388 0.142 - 3TET H50 125 4.052 3.801 0.239 - 3TET H51 126 3.938 3.439 0.250 - 3TET H52 127 3.821 3.719 0.237 - 3TET H53 128 4.052 3.517 0.455 - 3TET H54 129 3.886 3.537 0.475 - 3TET H55 130 3.975 3.678 0.437 - 3TET H56 131 4.540 3.957 -0.134 - 3TET H57 132 4.551 3.855 -0.360 - 4TET C67 133 3.764 3.573 0.102 - 4TET O7 134 3.758 3.449 0.090 - 4TET C68 135 3.697 3.662 0.004 - 4TET C69 136 3.742 3.794 -0.025 - 4TET C70 137 3.684 3.878 -0.117 - 4TET C71 138 3.557 3.840 -0.172 - 4TET C72 139 3.480 3.928 -0.268 - 4TET C73 140 3.474 4.073 -0.258 - 4TET C74 141 3.392 4.144 -0.356 - 4TET C75 142 3.330 4.077 -0.462 - 4TET O8 143 3.253 4.142 -0.559 - 4TET C76 144 3.253 4.283 -0.556 - 4TET C77 145 3.346 3.940 -0.472 - 4TET C78 146 3.416 3.865 -0.372 - 4TET C79 147 3.513 4.152 -0.141 - 4TET C80 148 3.578 4.273 -0.165 - 4TET C81 149 3.615 4.362 -0.063 - 4TET C82 150 3.610 4.312 0.068 - 4TET C83 151 3.550 4.189 0.103 - 4TET C84 152 3.495 4.110 -0.008 - 4TET C85 153 3.553 4.133 0.252 - 4TET N4 154 3.634 4.012 0.258 - 4TET C86 155 3.411 4.109 0.306 - 4TET C87 156 3.505 3.714 -0.136 - 4TET C88 157 3.580 3.625 -0.058 - 4TET H58 158 3.827 3.830 0.033 - 4TET H59 159 3.713 3.981 -0.136 - 4TET H60 160 3.375 4.248 -0.330 - 4TET H61 161 3.188 4.316 -0.474 - 4TET H62 162 3.219 4.310 -0.656 - 4TET H63 163 3.351 4.332 -0.549 - 4TET H64 164 3.299 3.891 -0.557 - 4TET H65 165 3.419 3.757 -0.387 - 4TET H66 166 3.598 4.294 -0.269 - 4TET H67 167 3.660 4.455 -0.097 - 4TET H68 168 3.660 4.367 0.146 - 4TET H69 169 3.445 4.016 0.012 - 4TET H70 170 3.604 4.205 0.317 - 4TET H71 171 3.597 3.925 0.219 - 4TET H72 172 3.363 4.031 0.247 - 4TET H73 173 3.349 4.199 0.311 - 4TET H74 174 3.419 4.071 0.409 - 4TET H75 175 3.410 3.682 -0.181 - 4TET H76 176 3.541 3.526 -0.037 - 5CAP C89 177 3.816 2.959 0.894 - 5CAP O9 178 3.881 2.961 0.770 - 5CAP H77 179 3.751 3.045 0.910 - 5CAP H78 180 3.890 2.965 0.975 - 5CAP H79 181 3.759 2.867 0.908 - 6CAP C90 182 3.812 3.903 0.636 - 6CAP C91 183 3.862 4.021 0.550 - 6CAP C92 184 4.003 3.988 0.500 - 6CAP C93 185 3.863 4.143 0.639 - 6CAP O10 186 3.769 4.065 0.448 - 6CAP C94 187 3.739 3.987 0.343 - 6CAP O11 188 3.788 3.879 0.314 - 6CAP H80 189 3.771 3.829 0.567 - 6CAP H81 190 3.743 3.936 0.714 - 6CAP H82 191 3.885 3.861 0.705 - 6CAP H83 192 4.034 4.065 0.429 - 6CAP H84 193 4.005 3.888 0.455 - 6CAP H85 194 4.079 3.987 0.579 - 6CAP H86 195 3.935 4.143 0.720 - 6CAP H87 196 3.870 4.233 0.577 - 6CAP H88 197 3.767 4.161 0.691 - 4.32100 4.32100 4.32100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 239400.0 - 197 - 1TET C1 1 4.379 2.732 -0.106 - 1TET O1 2 4.295 2.689 -0.189 - 1TET C2 3 4.325 2.825 -0.003 - 1TET C3 4 4.383 2.839 0.125 - 1TET C4 5 4.344 2.936 0.224 - 1TET C5 6 4.232 3.012 0.191 - 1TET C6 7 4.182 3.106 0.296 - 1TET C7 8 4.049 3.117 0.343 - 1TET C8 9 4.015 3.205 0.446 - 1TET C9 10 4.121 3.274 0.519 - 1TET O2 11 4.082 3.358 0.619 - 1TET C10 12 4.149 3.347 0.748 - 1TET C11 13 4.252 3.247 0.478 - 1TET C12 14 4.278 3.180 0.359 - 1TET C13 15 3.941 3.037 0.287 - 1TET C14 16 3.945 2.900 0.297 - 1TET C15 17 3.835 2.826 0.249 - 1TET C16 18 3.726 2.888 0.184 - 1TET C17 19 3.715 3.028 0.179 - 1TET C18 20 3.831 3.102 0.233 - 1TET C19 21 3.588 3.093 0.136 - 1TET N1 22 3.620 3.172 0.012 - 1TET C20 23 3.530 3.181 0.242 - 1TET C21 24 4.168 2.999 0.066 - 1TET C22 25 4.215 2.909 -0.028 - 1TET H1 26 4.468 2.772 0.138 - 1TET H2 27 4.413 2.953 0.306 - 1TET H3 28 3.913 3.213 0.478 - 1TET H4 29 4.157 3.242 0.775 - 1TET H5 30 4.086 3.394 0.824 - 1TET H6 31 4.247 3.395 0.740 - 1TET H7 32 4.329 3.291 0.541 - 1TET H8 33 4.385 3.178 0.340 - 1TET H9 34 4.027 2.839 0.332 - 1TET H10 35 3.834 2.718 0.265 - 1TET H11 36 3.645 2.823 0.156 - 1TET H12 37 3.820 3.209 0.225 - 1TET H13 38 3.512 3.015 0.121 - 1TET H14 39 3.672 3.259 0.021 - 1TET H15 40 3.496 3.126 0.330 - 1TET H16 41 3.438 3.224 0.201 - 1TET H17 42 3.601 3.259 0.271 - 1TET H18 43 4.078 3.056 0.043 - 1TET H19 44 4.162 2.911 -0.122 - 2TET C23 45 3.567 3.141 -0.112 - 2TET O3 46 3.497 3.039 -0.121 - 2TET C24 47 3.581 3.227 -0.233 - 2TET C25 48 3.646 3.349 -0.224 - 2TET C26 49 3.653 3.440 -0.330 - 2TET C27 50 3.595 3.408 -0.454 - 2TET C28 51 3.596 3.502 -0.565 - 2TET C29 52 3.717 3.554 -0.623 - 2TET C30 53 3.701 3.654 -0.726 - 2TET C31 54 3.575 3.691 -0.779 - 2TET O4 55 3.573 3.763 -0.896 - 2TET C32 56 3.440 3.794 -0.945 - 2TET C33 57 3.465 3.629 -0.721 - 2TET C34 58 3.475 3.538 -0.618 - 2TET C35 59 3.847 3.504 -0.599 - 2TET C36 60 3.868 3.368 -0.585 - 2TET C37 61 3.997 3.316 -0.561 - 2TET C38 62 4.105 3.405 -0.550 - 2TET C39 63 4.085 3.543 -0.568 - 2TET C40 64 3.956 3.593 -0.595 - 2TET C41 65 4.207 3.630 -0.572 - 2TET N2 66 4.217 3.701 -0.448 - 2TET C42 67 4.206 3.729 -0.686 - 2TET C43 68 3.534 3.283 -0.467 - 2TET C44 69 3.527 3.197 -0.358 - 2TET H20 70 3.694 3.380 -0.131 - 2TET H21 71 3.706 3.532 -0.314 - 2TET H22 72 3.791 3.701 -0.765 - 2TET H23 73 3.458 3.866 -1.025 - 2TET H24 74 3.381 3.846 -0.868 - 2TET H25 75 3.385 3.708 -0.983 - 2TET H26 76 3.366 3.658 -0.756 - 2TET H27 77 3.388 3.492 -0.572 - 2TET H28 78 3.786 3.299 -0.598 - 2TET H29 79 4.015 3.209 -0.566 - 2TET H30 80 4.205 3.375 -0.520 - 2TET H31 81 3.941 3.699 -0.617 - 2TET H32 82 4.294 3.563 -0.583 - 2TET H33 83 4.145 3.684 -0.378 - 2TET H34 84 4.206 3.671 -0.779 - 2TET H35 85 4.295 3.793 -0.687 - 2TET H36 86 4.118 3.793 -0.690 - 2TET H37 87 3.484 3.260 -0.561 - 2TET H38 88 3.476 3.103 -0.376 - 3TET C45 89 4.335 3.759 -0.402 - 3TET O5 90 4.432 3.771 -0.480 - 3TET C46 91 4.339 3.801 -0.261 - 3TET C47 92 4.459 3.857 -0.207 - 3TET C48 93 4.471 3.895 -0.074 - 3TET C49 94 4.358 3.891 0.012 - 3TET C50 95 4.367 3.926 0.158 - 3TET C51 96 4.293 3.857 0.260 - 3TET C52 97 4.280 3.913 0.387 - 3TET C53 98 4.360 4.021 0.429 - 3TET O6 99 4.372 4.045 0.563 - 3TET C54 100 4.467 4.151 0.591 - 3TET C55 101 4.431 4.091 0.324 - 3TET C56 102 4.436 4.041 0.192 - 3TET C57 103 4.229 3.728 0.239 - 3TET C58 104 4.306 3.629 0.173 - 3TET C59 105 4.255 3.502 0.149 - 3TET C60 106 4.122 3.477 0.196 - 3TET C61 107 4.041 3.577 0.257 - 3TET C62 108 4.096 3.703 0.277 - 3TET C63 109 3.900 3.539 0.297 - 3TET N3 110 3.805 3.616 0.217 - 3TET C64 111 3.862 3.597 0.437 - 3TET C65 112 4.236 3.852 -0.050 - 3TET C66 113 4.224 3.803 -0.176 - 3TET H39 114 4.543 3.862 -0.276 - 3TET H40 115 4.563 3.941 -0.039 - 3TET H41 116 4.222 3.862 0.463 - 3TET H42 117 4.569 4.121 0.564 - 3TET H43 118 4.470 4.166 0.700 - 3TET H44 119 4.444 4.243 0.538 - 3TET H45 120 4.506 4.169 0.336 - 3TET H46 121 4.476 4.099 0.108 - 3TET H47 122 4.405 3.657 0.138 - 3TET H48 123 4.309 3.428 0.092 - 3TET H49 124 4.073 3.382 0.176 - 3TET H50 125 4.036 3.778 0.326 - 3TET H51 126 3.882 3.431 0.291 - 3TET H52 127 3.815 3.718 0.212 - 3TET H53 128 3.763 3.563 0.468 - 3TET H54 129 3.869 3.706 0.448 - 3TET H55 130 3.931 3.551 0.509 - 3TET H56 131 4.148 3.852 0.013 - 3TET H57 132 4.130 3.757 -0.204 - 4TET C67 133 3.728 3.563 0.118 - 4TET O7 134 3.726 3.445 0.097 - 4TET C68 135 3.653 3.662 0.035 - 4TET C69 136 3.543 3.620 -0.041 - 4TET C70 137 3.487 3.710 -0.136 - 4TET C71 138 3.535 3.841 -0.151 - 4TET C72 139 3.468 3.933 -0.250 - 4TET C73 140 3.457 4.073 -0.232 - 4TET C74 141 3.388 4.145 -0.329 - 4TET C75 142 3.341 4.086 -0.446 - 4TET O8 143 3.283 4.168 -0.539 - 4TET C76 144 3.171 4.110 -0.611 - 4TET C77 145 3.351 3.948 -0.462 - 4TET C78 146 3.407 3.872 -0.362 - 4TET C79 147 3.517 4.153 -0.117 - 4TET C80 148 3.611 4.258 -0.143 - 4TET C81 149 3.674 4.317 -0.032 - 4TET C82 150 3.640 4.285 0.097 - 4TET C83 151 3.543 4.189 0.119 - 4TET C84 152 3.481 4.127 0.012 - 4TET C85 153 3.519 4.148 0.262 - 4TET N4 154 3.590 4.028 0.286 - 4TET C86 155 3.367 4.130 0.289 - 4TET C87 156 3.644 3.879 -0.074 - 4TET C88 157 3.707 3.789 0.013 - 4TET H58 158 3.495 3.523 -0.030 - 4TET H59 159 3.394 3.676 -0.178 - 4TET H60 160 3.384 4.253 -0.322 - 4TET H61 161 3.110 4.188 -0.657 - 4TET H62 162 3.106 4.051 -0.545 - 4TET H63 163 3.206 4.036 -0.683 - 4TET H64 164 3.320 3.902 -0.555 - 4TET H65 165 3.413 3.768 -0.392 - 4TET H66 166 3.645 4.278 -0.243 - 4TET H67 167 3.751 4.393 -0.047 - 4TET H68 168 3.688 4.334 0.182 - 4TET H69 169 3.402 4.055 0.032 - 4TET H70 170 3.556 4.221 0.334 - 4TET H71 171 3.554 3.944 0.243 - 4TET H72 172 3.353 4.136 0.398 - 4TET H73 173 3.331 4.038 0.242 - 4TET H74 174 3.311 4.214 0.250 - 4TET H75 175 3.695 3.973 -0.093 - 4TET H76 176 3.794 3.819 0.070 - 5CAP C89 177 4.541 2.579 -0.193 - 5CAP O9 178 4.505 2.682 -0.094 - 5CAP H77 179 4.633 2.532 -0.159 - 5CAP H78 180 4.550 2.607 -0.298 - 5CAP H79 181 4.469 2.497 -0.191 - 6CAP C90 182 3.991 4.089 0.479 - 6CAP C91 183 3.929 4.154 0.354 - 6CAP C92 184 3.996 4.100 0.229 - 6CAP C93 185 3.950 4.303 0.371 - 6CAP O10 186 3.785 4.138 0.348 - 6CAP C94 187 3.726 4.023 0.322 - 6CAP O11 188 3.782 3.915 0.312 - 6CAP H80 189 3.937 4.115 0.570 - 6CAP H81 190 4.094 4.124 0.487 - 6CAP H82 191 3.990 3.979 0.476 - 6CAP H83 192 4.000 3.991 0.218 - 6CAP H84 193 4.101 4.131 0.228 - 6CAP H85 194 3.942 4.133 0.140 - 6CAP H86 195 4.050 4.329 0.405 - 6CAP H87 196 3.934 4.351 0.273 - 6CAP H88 197 3.877 4.343 0.443 - 4.33433 4.33433 4.33433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 239800.0 - 197 - 1TET C1 1 3.867 3.072 0.691 - 1TET O1 2 3.844 3.173 0.753 - 1TET C2 3 3.960 3.077 0.577 - 1TET C3 4 3.977 2.968 0.496 - 1TET C4 5 4.067 2.970 0.391 - 1TET C5 6 4.132 3.079 0.346 - 1TET C6 7 4.219 3.069 0.230 - 1TET C7 8 4.174 3.009 0.108 - 1TET C8 9 4.268 2.997 0.004 - 1TET C9 10 4.400 3.035 0.010 - 1TET O2 11 4.484 3.005 -0.092 - 1TET C10 12 4.596 3.091 -0.113 - 1TET C11 13 4.442 3.098 0.128 - 1TET C12 14 4.353 3.116 0.229 - 1TET C13 15 4.039 2.960 0.079 - 1TET C14 16 4.011 2.830 0.032 - 1TET C15 17 3.876 2.795 -0.003 - 1TET C16 18 3.771 2.885 0.023 - 1TET C17 19 3.797 3.008 0.085 - 1TET C18 20 3.931 3.050 0.109 - 1TET C19 21 3.676 3.092 0.109 - 1TET N1 22 3.658 3.193 0.004 - 1TET C20 23 3.687 3.166 0.245 - 1TET C21 24 4.107 3.196 0.419 - 1TET C22 25 4.022 3.195 0.534 - 1TET H1 26 3.916 2.880 0.513 - 1TET H2 27 4.077 2.876 0.338 - 1TET H3 28 4.235 2.948 -0.088 - 1TET H4 29 4.681 3.066 -0.048 - 1TET H5 30 4.569 3.196 -0.095 - 1TET H6 31 4.628 3.085 -0.218 - 1TET H7 32 4.547 3.116 0.148 - 1TET H8 33 4.381 3.165 0.322 - 1TET H9 34 4.085 2.751 0.025 - 1TET H10 35 3.854 2.694 -0.038 - 1TET H11 36 3.674 2.853 -0.011 - 1TET H12 37 3.945 3.150 0.146 - 1TET H13 38 3.581 3.037 0.118 - 1TET H14 39 3.734 3.262 0.001 - 1TET H15 40 3.783 3.216 0.256 - 1TET H16 41 3.678 3.099 0.331 - 1TET H17 42 3.601 3.234 0.251 - 1TET H18 43 4.157 3.291 0.400 - 1TET H19 44 4.003 3.288 0.586 - 2TET C23 45 3.594 3.165 -0.117 - 2TET O3 46 3.513 3.075 -0.127 - 2TET C24 47 3.600 3.267 -0.224 - 2TET C25 48 3.703 3.359 -0.237 - 2TET C26 49 3.705 3.440 -0.350 - 2TET C27 50 3.608 3.441 -0.453 - 2TET C28 51 3.614 3.531 -0.570 - 2TET C29 52 3.734 3.564 -0.637 - 2TET C30 53 3.732 3.656 -0.740 - 2TET C31 54 3.616 3.722 -0.784 - 2TET O4 55 3.631 3.822 -0.876 - 2TET C32 56 3.517 3.909 -0.905 - 2TET C33 57 3.498 3.681 -0.724 - 2TET C34 58 3.498 3.587 -0.620 - 2TET C35 59 3.860 3.494 -0.616 - 2TET C36 60 3.858 3.353 -0.608 - 2TET C37 61 3.982 3.284 -0.599 - 2TET C38 62 4.102 3.355 -0.611 - 2TET C39 63 4.104 3.495 -0.618 - 2TET C40 64 3.986 3.561 -0.621 - 2TET C41 65 4.231 3.573 -0.638 - 2TET N2 66 4.238 3.665 -0.523 - 2TET C42 67 4.236 3.671 -0.758 - 2TET C43 68 3.501 3.352 -0.429 - 2TET C44 69 3.499 3.270 -0.316 - 2TET H20 70 3.790 3.366 -0.171 - 2TET H21 71 3.787 3.510 -0.360 - 2TET H22 72 3.828 3.675 -0.788 - 2TET H23 73 3.468 3.929 -0.809 - 2TET H24 74 3.450 3.870 -0.983 - 2TET H25 75 3.554 4.006 -0.936 - 2TET H26 76 3.403 3.725 -0.754 - 2TET H27 77 3.404 3.555 -0.577 - 2TET H28 78 3.763 3.300 -0.608 - 2TET H29 79 3.977 3.175 -0.596 - 2TET H30 80 4.193 3.297 -0.597 - 2TET H31 81 3.986 3.670 -0.632 - 2TET H32 82 4.309 3.497 -0.632 - 2TET H33 83 4.159 3.665 -0.459 - 2TET H34 84 4.219 3.608 -0.845 - 2TET H35 85 4.335 3.712 -0.783 - 2TET H36 86 4.155 3.746 -0.757 - 2TET H37 87 3.429 3.330 -0.508 - 2TET H38 88 3.419 3.196 -0.311 - 3TET C45 89 4.351 3.731 -0.483 - 3TET O5 90 4.453 3.723 -0.546 - 3TET C46 91 4.351 3.797 -0.346 - 3TET C47 92 4.228 3.828 -0.282 - 3TET C48 93 4.231 3.883 -0.156 - 3TET C49 94 4.350 3.915 -0.095 - 3TET C50 95 4.360 3.968 0.044 - 3TET C51 96 4.333 3.884 0.155 - 3TET C52 97 4.332 3.940 0.287 - 3TET C53 98 4.366 4.077 0.309 - 3TET O6 99 4.364 4.119 0.442 - 3TET C54 100 4.391 4.257 0.476 - 3TET C55 101 4.401 4.160 0.193 - 3TET C56 102 4.398 4.103 0.067 - 3TET C57 103 4.282 3.749 0.146 - 3TET C58 104 4.359 3.654 0.076 - 3TET C59 105 4.318 3.521 0.069 - 3TET C60 106 4.196 3.489 0.131 - 3TET C61 107 4.115 3.584 0.195 - 3TET C62 108 4.162 3.712 0.205 - 3TET C63 109 3.987 3.543 0.263 - 3TET N3 110 3.874 3.612 0.213 - 3TET C64 111 3.985 3.571 0.412 - 3TET C65 112 4.471 3.888 -0.154 - 3TET C66 113 4.475 3.827 -0.280 - 3TET H39 114 4.132 3.813 -0.331 - 3TET H40 115 4.137 3.906 -0.107 - 3TET H41 116 4.306 3.881 0.374 - 3TET H42 117 4.304 4.322 0.462 - 3TET H43 118 4.469 4.284 0.405 - 3TET H44 119 4.427 4.256 0.579 - 3TET H45 120 4.416 4.266 0.206 - 3TET H46 121 4.422 4.168 -0.017 - 3TET H47 122 4.453 3.683 0.030 - 3TET H48 123 4.377 3.450 0.012 - 3TET H49 124 4.163 3.386 0.136 - 3TET H50 125 4.105 3.790 0.252 - 3TET H51 126 3.977 3.434 0.254 - 3TET H52 127 3.865 3.711 0.232 - 3TET H53 128 4.079 3.540 0.457 - 3TET H54 129 3.902 3.528 0.468 - 3TET H55 130 3.984 3.678 0.431 - 3TET H56 131 4.562 3.921 -0.107 - 3TET H57 132 4.573 3.813 -0.323 - 4TET C67 133 3.798 3.567 0.105 - 4TET O7 134 3.792 3.443 0.101 - 4TET C68 135 3.724 3.652 0.012 - 4TET C69 136 3.770 3.785 -0.012 - 4TET C70 137 3.704 3.870 -0.096 - 4TET C71 138 3.584 3.826 -0.158 - 4TET C72 139 3.509 3.909 -0.253 - 4TET C73 140 3.485 4.047 -0.232 - 4TET C74 141 3.413 4.121 -0.328 - 4TET C75 142 3.366 4.061 -0.443 - 4TET O8 143 3.302 4.141 -0.533 - 4TET C76 144 3.219 4.081 -0.637 - 4TET C77 145 3.376 3.922 -0.463 - 4TET C78 146 3.452 3.847 -0.366 - 4TET C79 147 3.521 4.125 -0.109 - 4TET C80 148 3.552 4.263 -0.111 - 4TET C81 149 3.571 4.333 0.012 - 4TET C82 150 3.551 4.267 0.135 - 4TET C83 151 3.529 4.131 0.144 - 4TET C84 152 3.502 4.065 0.022 - 4TET C85 153 3.510 4.055 0.276 - 4TET N4 154 3.618 3.957 0.269 - 4TET C86 155 3.377 3.986 0.304 - 4TET C87 156 3.536 3.696 -0.130 - 4TET C88 157 3.606 3.610 -0.047 - 4TET H58 158 3.853 3.823 0.048 - 4TET H59 159 3.733 3.973 -0.111 - 4TET H60 160 3.393 4.226 -0.315 - 4TET H61 161 3.173 4.165 -0.689 - 4TET H62 162 3.143 4.018 -0.589 - 4TET H63 163 3.285 4.027 -0.705 - 4TET H64 164 3.335 3.883 -0.555 - 4TET H65 165 3.468 3.740 -0.379 - 4TET H66 166 3.556 4.312 -0.207 - 4TET H67 167 3.596 4.437 -0.002 - 4TET H68 168 3.574 4.322 0.226 - 4TET H69 169 3.473 3.961 0.025 - 4TET H70 170 3.520 4.127 0.358 - 4TET H71 171 3.621 3.914 0.177 - 4TET H72 172 3.387 3.944 0.405 - 4TET H73 173 3.354 3.904 0.235 - 4TET H74 174 3.298 4.062 0.303 - 4TET H75 175 3.439 3.662 -0.165 - 4TET H76 176 3.573 3.508 -0.029 - 5CAP C89 177 3.747 2.930 0.846 - 5CAP O9 178 3.821 2.946 0.721 - 5CAP H77 179 3.820 2.947 0.925 - 5CAP H78 180 3.707 2.829 0.849 - 5CAP H79 181 3.669 3.006 0.856 - 6CAP C90 182 3.857 3.957 0.621 - 6CAP C91 183 3.865 4.072 0.518 - 6CAP C92 184 4.003 4.088 0.456 - 6CAP C93 185 3.835 4.203 0.588 - 6CAP O10 186 3.762 4.070 0.415 - 6CAP C94 187 3.736 3.959 0.337 - 6CAP O11 188 3.809 3.867 0.316 - 6CAP H80 189 3.902 3.866 0.581 - 6CAP H81 190 3.755 3.936 0.657 - 6CAP H82 191 3.918 3.987 0.706 - 6CAP H83 192 3.997 4.169 0.384 - 6CAP H84 193 4.035 3.996 0.404 - 6CAP H85 194 4.080 4.108 0.532 - 6CAP H86 195 3.906 4.213 0.671 - 6CAP H87 196 3.845 4.280 0.510 - 6CAP H88 197 3.733 4.207 0.627 - 4.32038 4.32038 4.32038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240200.0 - 197 - 1TET C1 1 3.894 2.512 -0.063 - 1TET O1 2 3.785 2.531 -0.108 - 1TET C2 3 3.977 2.624 -0.017 - 1TET C3 4 3.925 2.748 0.003 - 1TET C4 5 4.006 2.854 0.027 - 1TET C5 6 4.139 2.843 0.066 - 1TET C6 7 4.213 2.960 0.121 - 1TET C7 8 4.156 3.053 0.211 - 1TET C8 9 4.226 3.174 0.239 - 1TET C9 10 4.351 3.195 0.188 - 1TET O2 11 4.407 3.312 0.229 - 1TET C10 12 4.543 3.334 0.190 - 1TET C11 13 4.414 3.101 0.098 - 1TET C12 14 4.346 2.987 0.069 - 1TET C13 15 4.025 3.029 0.270 - 1TET C14 16 4.011 2.921 0.360 - 1TET C15 17 3.892 2.907 0.434 - 1TET C16 18 3.781 2.990 0.415 - 1TET C17 19 3.794 3.096 0.322 - 1TET C18 20 3.915 3.118 0.251 - 1TET C19 21 3.676 3.190 0.299 - 1TET N1 22 3.676 3.258 0.171 - 1TET C20 23 3.682 3.288 0.411 - 1TET C21 24 4.196 2.716 0.052 - 1TET C22 25 4.110 2.608 0.007 - 1TET H1 26 3.819 2.766 -0.012 - 1TET H2 27 3.953 2.949 0.039 - 1TET H3 28 4.180 3.245 0.308 - 1TET H4 29 4.561 3.306 0.086 - 1TET H5 30 4.606 3.278 0.260 - 1TET H6 31 4.572 3.439 0.201 - 1TET H7 32 4.507 3.118 0.045 - 1TET H8 33 4.392 2.912 0.006 - 1TET H9 34 4.099 2.859 0.374 - 1TET H10 35 3.885 2.828 0.508 - 1TET H11 36 3.685 2.971 0.464 - 1TET H12 37 3.923 3.206 0.187 - 1TET H13 38 3.584 3.134 0.316 - 1TET H14 39 3.716 3.351 0.157 - 1TET H15 40 3.606 3.367 0.405 - 1TET H16 41 3.774 3.347 0.406 - 1TET H17 42 3.680 3.240 0.509 - 1TET H18 43 4.297 2.694 0.083 - 1TET H19 44 4.154 2.509 -0.006 - 2TET C23 45 3.602 3.215 0.058 - 2TET O3 46 3.537 3.116 0.085 - 2TET C24 47 3.604 3.291 -0.073 - 2TET C25 48 3.687 3.401 -0.100 - 2TET C26 49 3.685 3.459 -0.218 - 2TET C27 50 3.597 3.428 -0.319 - 2TET C28 51 3.599 3.493 -0.450 - 2TET C29 52 3.716 3.496 -0.538 - 2TET C30 53 3.707 3.565 -0.657 - 2TET C31 54 3.588 3.635 -0.697 - 2TET O4 55 3.593 3.707 -0.807 - 2TET C32 56 3.508 3.825 -0.821 - 2TET C33 57 3.471 3.617 -0.620 - 2TET C34 58 3.477 3.547 -0.499 - 2TET C35 59 3.837 3.410 -0.505 - 2TET C36 60 3.819 3.278 -0.483 - 2TET C37 61 3.931 3.196 -0.461 - 2TET C38 62 4.059 3.246 -0.492 - 2TET C39 63 4.085 3.378 -0.517 - 2TET C40 64 3.972 3.461 -0.520 - 2TET C41 65 4.229 3.424 -0.541 - 2TET N2 66 4.249 3.545 -0.462 - 2TET C42 67 4.268 3.469 -0.679 - 2TET C43 68 3.502 3.326 -0.294 - 2TET C44 69 3.511 3.257 -0.173 - 2TET H20 70 3.767 3.430 -0.031 - 2TET H21 71 3.753 3.541 -0.239 - 2TET H22 72 3.789 3.562 -0.730 - 2TET H23 73 3.405 3.790 -0.827 - 2TET H24 74 3.538 3.888 -0.904 - 2TET H25 75 3.515 3.887 -0.730 - 2TET H26 76 3.379 3.667 -0.646 - 2TET H27 77 3.389 3.534 -0.436 - 2TET H28 78 3.719 3.235 -0.481 - 2TET H29 79 3.913 3.091 -0.443 - 2TET H30 80 4.138 3.171 -0.483 - 2TET H31 81 3.969 3.568 -0.543 - 2TET H32 82 4.292 3.339 -0.515 - 2TET H33 83 4.173 3.613 -0.457 - 2TET H34 84 4.247 3.388 -0.750 - 2TET H35 85 4.374 3.493 -0.684 - 2TET H36 86 4.216 3.556 -0.721 - 2TET H37 87 3.425 3.303 -0.367 - 2TET H38 88 3.450 3.169 -0.156 - 3TET C45 89 4.371 3.584 -0.406 - 3TET O5 90 4.471 3.521 -0.426 - 3TET C46 91 4.377 3.692 -0.304 - 3TET C47 92 4.261 3.722 -0.242 - 3TET C48 93 4.252 3.825 -0.149 - 3TET C49 94 4.368 3.897 -0.114 - 3TET C50 95 4.361 4.002 -0.008 - 3TET C51 96 4.309 3.977 0.127 - 3TET C52 97 4.320 4.078 0.222 - 3TET C53 98 4.373 4.204 0.191 - 3TET O6 99 4.369 4.298 0.294 - 3TET C54 100 4.375 4.440 0.260 - 3TET C55 101 4.413 4.229 0.061 - 3TET C56 102 4.412 4.132 -0.036 - 3TET C57 103 4.264 3.841 0.166 - 3TET C58 104 4.341 3.730 0.128 - 3TET C59 105 4.298 3.599 0.156 - 3TET C60 106 4.183 3.584 0.235 - 3TET C61 107 4.103 3.700 0.281 - 3TET C62 108 4.149 3.825 0.246 - 3TET C63 109 3.976 3.668 0.357 - 3TET N3 110 3.863 3.726 0.291 - 3TET C64 111 3.972 3.729 0.495 - 3TET C65 112 4.490 3.869 -0.178 - 3TET C66 113 4.496 3.766 -0.276 - 3TET H39 114 4.166 3.671 -0.255 - 3TET H40 115 4.164 3.852 -0.092 - 3TET H41 116 4.297 4.063 0.327 - 3TET H42 117 4.301 4.470 0.186 - 3TET H43 118 4.478 4.464 0.231 - 3TET H44 119 4.353 4.506 0.344 - 3TET H45 120 4.436 4.331 0.032 - 3TET H46 121 4.452 4.150 -0.135 - 3TET H47 122 4.432 3.747 0.072 - 3TET H48 123 4.355 3.517 0.116 - 3TET H49 124 4.142 3.486 0.258 - 3TET H50 125 4.099 3.917 0.276 - 3TET H51 126 3.966 3.560 0.365 - 3TET H52 127 3.858 3.828 0.282 - 3TET H53 128 3.872 3.732 0.539 - 3TET H54 129 4.007 3.832 0.494 - 3TET H55 130 4.038 3.673 0.562 - 3TET H56 131 4.581 3.923 -0.152 - 3TET H57 132 4.585 3.753 -0.337 - 4TET C67 133 3.774 3.664 0.207 - 4TET O7 134 3.768 3.539 0.205 - 4TET C68 135 3.697 3.732 0.104 - 4TET C69 136 3.571 3.680 0.072 - 4TET C70 137 3.503 3.729 -0.041 - 4TET C71 138 3.543 3.851 -0.110 - 4TET C72 139 3.460 3.916 -0.213 - 4TET C73 140 3.453 4.058 -0.231 - 4TET C74 141 3.363 4.103 -0.328 - 4TET C75 142 3.291 4.019 -0.414 - 4TET O8 143 3.202 4.079 -0.498 - 4TET C76 144 3.238 4.074 -0.639 - 4TET C77 145 3.314 3.880 -0.401 - 4TET C78 146 3.391 3.832 -0.300 - 4TET C79 147 3.515 4.161 -0.147 - 4TET C80 148 3.569 4.280 -0.200 - 4TET C81 149 3.622 4.371 -0.119 - 4TET C82 150 3.613 4.356 0.018 - 4TET C83 151 3.553 4.247 0.081 - 4TET C84 152 3.507 4.146 -0.011 - 4TET C85 153 3.542 4.229 0.228 - 4TET N4 154 3.631 4.113 0.269 - 4TET C86 155 3.399 4.205 0.263 - 4TET C87 156 3.667 3.897 -0.070 - 4TET C88 157 3.741 3.842 0.031 - 4TET H58 158 3.526 3.600 0.129 - 4TET H59 159 3.409 3.687 -0.071 - 4TET H60 160 3.339 4.209 -0.331 - 4TET H61 161 3.178 3.996 -0.687 - 4TET H62 162 3.342 4.044 -0.654 - 4TET H63 163 3.217 4.170 -0.689 - 4TET H64 164 3.268 3.807 -0.468 - 4TET H65 165 3.400 3.725 -0.290 - 4TET H66 166 3.576 4.290 -0.307 - 4TET H67 167 3.665 4.461 -0.162 - 4TET H68 168 3.650 4.437 0.080 - 4TET H69 169 3.452 4.060 0.027 - 4TET H70 170 3.579 4.317 0.282 - 4TET H71 171 3.621 4.028 0.214 - 4TET H72 172 3.399 4.191 0.373 - 4TET H73 173 3.356 4.122 0.207 - 4TET H74 174 3.345 4.297 0.240 - 4TET H75 175 3.703 3.983 -0.125 - 4TET H76 176 3.843 3.874 0.049 - 5CAP C89 177 3.869 2.275 -0.053 - 5CAP O9 178 3.949 2.390 -0.044 - 5CAP H77 179 3.913 2.178 -0.030 - 5CAP H78 180 3.833 2.270 -0.156 - 5CAP H79 181 3.792 2.280 0.024 - 6CAP C90 182 4.024 4.239 0.395 - 6CAP C91 183 3.904 4.237 0.488 - 6CAP C92 184 3.891 4.369 0.563 - 6CAP C93 185 3.918 4.126 0.595 - 6CAP O10 186 3.787 4.233 0.407 - 6CAP C94 187 3.744 4.115 0.343 - 6CAP O11 188 3.816 4.017 0.332 - 6CAP H80 189 4.017 4.165 0.314 - 6CAP H81 190 4.116 4.228 0.452 - 6CAP H82 191 4.029 4.336 0.345 - 6CAP H83 192 3.795 4.367 0.614 - 6CAP H84 193 3.900 4.451 0.490 - 6CAP H85 194 3.974 4.374 0.634 - 6CAP H86 195 3.928 4.028 0.548 - 6CAP H87 196 4.013 4.132 0.649 - 6CAP H88 197 3.830 4.123 0.660 - 4.32662 4.32662 4.32662 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240400.0 - 197 - 1TET C1 1 4.480 2.904 -0.150 - 1TET O1 2 4.421 2.890 -0.258 - 1TET C2 3 4.397 2.954 -0.038 - 1TET C3 4 4.270 3.014 -0.049 - 1TET C4 5 4.200 3.068 0.063 - 1TET C5 6 4.264 3.063 0.193 - 1TET C6 7 4.213 3.135 0.305 - 1TET C7 8 4.074 3.124 0.344 - 1TET C8 9 4.032 3.203 0.457 - 1TET C9 10 4.121 3.284 0.528 - 1TET O2 11 4.066 3.351 0.636 - 1TET C10 12 4.141 3.444 0.700 - 1TET C11 13 4.259 3.282 0.496 - 1TET C12 14 4.298 3.217 0.381 - 1TET C13 15 3.975 3.037 0.289 - 1TET C14 16 3.999 2.901 0.251 - 1TET C15 17 3.904 2.830 0.181 - 1TET C16 18 3.780 2.882 0.161 - 1TET C17 19 3.750 3.014 0.189 - 1TET C18 20 3.848 3.088 0.265 - 1TET C19 21 3.619 3.083 0.149 - 1TET N1 22 3.621 3.160 0.021 - 1TET C20 23 3.553 3.165 0.261 - 1TET C21 24 4.387 2.998 0.202 - 1TET C22 25 4.451 2.952 0.089 - 1TET H1 26 4.218 3.025 -0.144 - 1TET H2 27 4.105 3.119 0.055 - 1TET H3 28 3.928 3.200 0.488 - 1TET H4 29 4.089 3.477 0.790 - 1TET H5 30 4.151 3.531 0.634 - 1TET H6 31 4.242 3.417 0.731 - 1TET H7 32 4.331 3.341 0.551 - 1TET H8 33 4.403 3.219 0.355 - 1TET H9 34 4.094 2.853 0.274 - 1TET H10 35 3.930 2.732 0.143 - 1TET H11 36 3.704 2.824 0.109 - 1TET H12 37 3.821 3.188 0.297 - 1TET H13 38 3.553 2.999 0.124 - 1TET H14 39 3.636 3.260 0.032 - 1TET H15 40 3.450 3.191 0.234 - 1TET H16 41 3.598 3.263 0.280 - 1TET H17 42 3.552 3.107 0.354 - 1TET H18 43 4.443 2.990 0.295 - 1TET H19 44 4.550 2.908 0.103 - 2TET C23 45 3.605 3.110 -0.102 - 2TET O3 46 3.580 2.990 -0.123 - 2TET C24 47 3.589 3.208 -0.211 - 2TET C25 48 3.637 3.339 -0.198 - 2TET C26 49 3.627 3.429 -0.304 - 2TET C27 50 3.554 3.400 -0.420 - 2TET C28 51 3.538 3.498 -0.527 - 2TET C29 52 3.648 3.543 -0.605 - 2TET C30 53 3.624 3.639 -0.705 - 2TET C31 54 3.499 3.693 -0.733 - 2TET O4 55 3.473 3.788 -0.820 - 2TET C32 56 3.550 3.788 -0.942 - 2TET C33 57 3.393 3.647 -0.652 - 2TET C34 58 3.412 3.550 -0.554 - 2TET C35 59 3.787 3.491 -0.590 - 2TET C36 60 3.808 3.353 -0.600 - 2TET C37 61 3.938 3.301 -0.608 - 2TET C38 62 4.049 3.388 -0.603 - 2TET C39 63 4.037 3.527 -0.586 - 2TET C40 64 3.902 3.578 -0.583 - 2TET C41 65 4.159 3.619 -0.582 - 2TET N2 66 4.158 3.696 -0.458 - 2TET C42 67 4.152 3.706 -0.713 - 2TET C43 68 3.510 3.265 -0.432 - 2TET C44 69 3.525 3.175 -0.329 - 2TET H20 70 3.691 3.377 -0.111 - 2TET H21 71 3.688 3.518 -0.294 - 2TET H22 72 3.704 3.676 -0.768 - 2TET H23 73 3.636 3.854 -0.925 - 2TET H24 74 3.487 3.838 -1.017 - 2TET H25 75 3.587 3.690 -0.975 - 2TET H26 76 3.294 3.689 -0.668 - 2TET H27 77 3.322 3.520 -0.500 - 2TET H28 78 3.723 3.289 -0.624 - 2TET H29 79 3.951 3.194 -0.624 - 2TET H30 80 4.150 3.349 -0.591 - 2TET H31 81 3.876 3.683 -0.577 - 2TET H32 82 4.248 3.555 -0.588 - 2TET H33 83 4.075 3.707 -0.400 - 2TET H34 84 4.163 3.640 -0.799 - 2TET H35 85 4.241 3.770 -0.711 - 2TET H36 86 4.064 3.770 -0.718 - 2TET H37 87 3.451 3.238 -0.519 - 2TET H38 88 3.483 3.076 -0.338 - 3TET C45 89 4.278 3.737 -0.399 - 3TET O5 90 4.380 3.733 -0.469 - 3TET C46 91 4.276 3.764 -0.251 - 3TET C47 92 4.165 3.790 -0.175 - 3TET C48 93 4.176 3.819 -0.036 - 3TET C49 94 4.304 3.838 0.022 - 3TET C50 95 4.322 3.867 0.166 - 3TET C51 96 4.247 3.795 0.265 - 3TET C52 97 4.244 3.838 0.402 - 3TET C53 98 4.318 3.947 0.440 - 3TET O6 99 4.314 3.971 0.571 - 3TET C54 100 4.367 4.097 0.615 - 3TET C55 101 4.396 4.016 0.346 - 3TET C56 102 4.395 3.981 0.209 - 3TET C57 103 4.178 3.668 0.233 - 3TET C58 104 4.240 3.566 0.156 - 3TET C59 105 4.172 3.445 0.133 - 3TET C60 106 4.045 3.426 0.191 - 3TET C61 107 3.977 3.524 0.261 - 3TET C62 108 4.044 3.646 0.291 - 3TET C63 109 3.839 3.499 0.297 - 3TET N3 110 3.759 3.598 0.222 - 3TET C64 111 3.801 3.520 0.441 - 3TET C65 112 4.414 3.812 -0.059 - 3TET C66 113 4.407 3.779 -0.193 - 3TET H39 114 4.066 3.775 -0.217 - 3TET H40 115 4.093 3.841 0.032 - 3TET H41 116 4.176 3.779 0.463 - 3TET H42 117 4.311 4.174 0.561 - 3TET H43 118 4.475 4.102 0.602 - 3TET H44 119 4.343 4.111 0.720 - 3TET H45 120 4.457 4.100 0.379 - 3TET H46 121 4.451 4.046 0.142 - 3TET H47 122 4.340 3.573 0.114 - 3TET H48 123 4.225 3.368 0.079 - 3TET H49 124 4.006 3.326 0.172 - 3TET H50 125 3.989 3.723 0.343 - 3TET H51 126 3.809 3.397 0.274 - 3TET H52 127 3.786 3.696 0.233 - 3TET H53 128 3.696 3.489 0.454 - 3TET H54 129 3.809 3.622 0.478 - 3TET H55 130 3.855 3.458 0.512 - 3TET H56 131 4.510 3.816 -0.009 - 3TET H57 132 4.491 3.754 -0.256 - 4TET C67 133 3.658 3.566 0.128 - 4TET O7 134 3.606 3.453 0.125 - 4TET C68 135 3.628 3.664 0.031 - 4TET C69 136 3.512 3.653 -0.041 - 4TET C70 137 3.474 3.747 -0.139 - 4TET C71 138 3.557 3.858 -0.172 - 4TET C72 139 3.522 3.953 -0.275 - 4TET C73 140 3.527 4.096 -0.264 - 4TET C74 141 3.498 4.172 -0.374 - 4TET C75 142 3.462 4.109 -0.495 - 4TET O8 143 3.426 4.200 -0.594 - 4TET C76 144 3.354 4.157 -0.716 - 4TET C77 145 3.474 3.974 -0.512 - 4TET C78 146 3.501 3.891 -0.406 - 4TET C79 147 3.558 4.168 -0.137 - 4TET C80 148 3.624 4.288 -0.147 - 4TET C81 149 3.678 4.358 -0.032 - 4TET C82 150 3.642 4.302 0.099 - 4TET C83 151 3.563 4.187 0.107 - 4TET C84 152 3.519 4.126 -0.011 - 4TET C85 153 3.537 4.122 0.238 - 4TET N4 154 3.621 4.000 0.247 - 4TET C86 155 3.389 4.078 0.253 - 4TET C87 156 3.674 3.871 -0.097 - 4TET C88 157 3.710 3.773 -0.002 - 4TET H58 158 3.446 3.569 -0.024 - 4TET H59 159 3.382 3.746 -0.197 - 4TET H60 160 3.492 4.279 -0.364 - 4TET H61 161 3.266 4.099 -0.686 - 4TET H62 162 3.413 4.098 -0.787 - 4TET H63 163 3.315 4.248 -0.763 - 4TET H64 164 3.455 3.924 -0.606 - 4TET H65 165 3.496 3.783 -0.416 - 4TET H66 166 3.654 4.328 -0.243 - 4TET H67 167 3.735 4.450 -0.040 - 4TET H68 168 3.691 4.339 0.188 - 4TET H69 169 3.464 4.032 -0.013 - 4TET H70 170 3.557 4.195 0.317 - 4TET H71 171 3.615 3.924 0.179 - 4TET H72 172 3.368 4.047 0.356 - 4TET H73 173 3.375 3.989 0.191 - 4TET H74 174 3.319 4.159 0.233 - 4TET H75 175 3.737 3.959 -0.112 - 4TET H76 176 3.797 3.797 0.058 - 5CAP C89 177 4.686 2.827 -0.233 - 5CAP O9 178 4.612 2.884 -0.128 - 5CAP H77 179 4.648 2.735 -0.277 - 5CAP H78 180 4.793 2.812 -0.210 - 5CAP H79 181 4.688 2.903 -0.311 - 6CAP C90 182 4.005 4.110 0.320 - 6CAP C91 183 3.909 4.119 0.435 - 6CAP C92 184 3.919 4.261 0.492 - 6CAP C93 185 3.948 4.019 0.546 - 6CAP O10 186 3.768 4.101 0.409 - 6CAP C94 187 3.736 3.995 0.323 - 6CAP O11 188 3.799 3.889 0.316 - 6CAP H80 189 4.012 4.006 0.283 - 6CAP H81 190 4.108 4.128 0.351 - 6CAP H82 191 3.982 4.178 0.237 - 6CAP H83 192 3.846 4.272 0.573 - 6CAP H84 193 3.907 4.342 0.419 - 6CAP H85 194 4.016 4.272 0.541 - 6CAP H86 195 3.939 3.918 0.508 - 6CAP H87 196 4.052 4.039 0.574 - 6CAP H88 197 3.885 4.021 0.636 - 4.32436 4.32436 4.32436 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240800.0 - 197 - 1TET C1 1 4.192 2.558 -0.067 - 1TET O1 2 4.080 2.502 -0.073 - 1TET C2 3 4.196 2.684 0.016 - 1TET C3 4 4.093 2.769 0.016 - 1TET C4 5 4.104 2.894 0.084 - 1TET C5 6 4.211 2.927 0.168 - 1TET C6 7 4.218 3.058 0.245 - 1TET C7 8 4.106 3.105 0.321 - 1TET C8 9 4.126 3.213 0.409 - 1TET C9 10 4.253 3.265 0.435 - 1TET O2 11 4.262 3.359 0.529 - 1TET C10 12 4.363 3.461 0.513 - 1TET C11 13 4.360 3.217 0.359 - 1TET C12 14 4.347 3.111 0.271 - 1TET C13 15 3.975 3.046 0.311 - 1TET C14 16 3.956 2.912 0.354 - 1TET C15 17 3.832 2.858 0.339 - 1TET C16 18 3.719 2.936 0.300 - 1TET C17 19 3.738 3.066 0.270 - 1TET C18 20 3.861 3.123 0.275 - 1TET C19 21 3.612 3.148 0.229 - 1TET N1 22 3.632 3.210 0.100 - 1TET C20 23 3.588 3.248 0.340 - 1TET C21 24 4.309 2.826 0.180 - 1TET C22 25 4.300 2.710 0.105 - 1TET H1 26 4.013 2.746 -0.054 - 1TET H2 27 4.020 2.962 0.070 - 1TET H3 28 4.045 3.244 0.473 - 1TET H4 29 4.371 3.483 0.407 - 1TET H5 30 4.455 3.429 0.562 - 1TET H6 31 4.323 3.553 0.558 - 1TET H7 32 4.460 3.255 0.371 - 1TET H8 33 4.432 3.070 0.217 - 1TET H9 34 4.038 2.858 0.401 - 1TET H10 35 3.797 2.757 0.363 - 1TET H11 36 3.622 2.888 0.293 - 1TET H12 37 3.874 3.226 0.244 - 1TET H13 38 3.526 3.081 0.228 - 1TET H14 39 3.667 3.306 0.098 - 1TET H15 40 3.522 3.326 0.302 - 1TET H16 41 3.676 3.300 0.379 - 1TET H17 42 3.537 3.197 0.422 - 1TET H18 43 4.397 2.843 0.241 - 1TET H19 44 4.386 2.644 0.107 - 2TET C23 45 3.562 3.178 -0.012 - 2TET O3 46 3.497 3.073 -0.009 - 2TET C24 47 3.567 3.256 -0.140 - 2TET C25 48 3.642 3.370 -0.152 - 2TET C26 49 3.647 3.452 -0.264 - 2TET C27 50 3.570 3.418 -0.375 - 2TET C28 51 3.573 3.495 -0.498 - 2TET C29 52 3.687 3.514 -0.582 - 2TET C30 53 3.676 3.604 -0.688 - 2TET C31 54 3.556 3.675 -0.710 - 2TET O4 55 3.551 3.789 -0.792 - 2TET C32 56 3.613 3.777 -0.925 - 2TET C33 57 3.447 3.656 -0.626 - 2TET C34 58 3.449 3.562 -0.522 - 2TET C35 59 3.808 3.436 -0.566 - 2TET C36 60 3.812 3.299 -0.535 - 2TET C37 61 3.932 3.239 -0.525 - 2TET C38 62 4.054 3.312 -0.542 - 2TET C39 63 4.049 3.449 -0.560 - 2TET C40 64 3.928 3.512 -0.567 - 2TET C41 65 4.183 3.523 -0.578 - 2TET N2 66 4.197 3.624 -0.477 - 2TET C42 67 4.182 3.584 -0.715 - 2TET C43 68 3.502 3.298 -0.371 - 2TET C44 69 3.499 3.216 -0.255 - 2TET H20 70 3.700 3.407 -0.068 - 2TET H21 71 3.714 3.537 -0.271 - 2TET H22 72 3.761 3.636 -0.748 - 2TET H23 73 3.714 3.818 -0.914 - 2TET H24 74 3.567 3.845 -0.997 - 2TET H25 75 3.617 3.674 -0.963 - 2TET H26 76 3.348 3.698 -0.642 - 2TET H27 77 3.368 3.548 -0.452 - 2TET H28 78 3.728 3.231 -0.534 - 2TET H29 79 3.942 3.131 -0.527 - 2TET H30 80 4.147 3.258 -0.558 - 2TET H31 81 3.922 3.619 -0.584 - 2TET H32 82 4.273 3.461 -0.576 - 2TET H33 83 4.115 3.642 -0.418 - 2TET H34 84 4.275 3.639 -0.728 - 2TET H35 85 4.105 3.660 -0.732 - 2TET H36 86 4.187 3.506 -0.792 - 2TET H37 87 3.444 3.262 -0.456 - 2TET H38 88 3.443 3.123 -0.262 - 3TET C45 89 4.317 3.678 -0.432 - 3TET O5 90 4.419 3.658 -0.501 - 3TET C46 91 4.318 3.752 -0.305 - 3TET C47 92 4.203 3.796 -0.232 - 3TET C48 93 4.209 3.863 -0.106 - 3TET C49 94 4.333 3.888 -0.054 - 3TET C50 95 4.341 3.950 0.074 - 3TET C51 96 4.288 3.893 0.193 - 3TET C52 97 4.297 3.965 0.314 - 3TET C53 98 4.352 4.093 0.323 - 3TET O6 99 4.360 4.151 0.447 - 3TET C54 100 4.456 4.252 0.467 - 3TET C55 101 4.404 4.149 0.203 - 3TET C56 102 4.398 4.076 0.082 - 3TET C57 103 4.236 3.757 0.196 - 3TET C58 104 4.312 3.650 0.148 - 3TET C59 105 4.266 3.524 0.155 - 3TET C60 106 4.135 3.497 0.202 - 3TET C61 107 4.057 3.605 0.251 - 3TET C62 108 4.110 3.731 0.246 - 3TET C63 109 3.914 3.576 0.312 - 3TET N3 110 3.817 3.661 0.248 - 3TET C64 111 3.903 3.604 0.459 - 3TET C65 112 4.445 3.852 -0.125 - 3TET C66 113 4.444 3.792 -0.248 - 3TET H39 114 4.106 3.766 -0.271 - 3TET H40 115 4.121 3.897 -0.052 - 3TET H41 116 4.267 3.912 0.405 - 3TET H42 117 4.550 4.216 0.423 - 3TET H43 118 4.470 4.284 0.571 - 3TET H44 119 4.434 4.346 0.416 - 3TET H45 120 4.445 4.249 0.206 - 3TET H46 121 4.427 4.114 -0.016 - 3TET H47 122 4.409 3.678 0.105 - 3TET H48 123 4.323 3.438 0.121 - 3TET H49 124 4.102 3.394 0.202 - 3TET H50 125 4.054 3.816 0.286 - 3TET H51 126 3.884 3.472 0.297 - 3TET H52 127 3.824 3.763 0.250 - 3TET H53 128 3.968 3.528 0.506 - 3TET H54 129 3.802 3.591 0.497 - 3TET H55 130 3.938 3.703 0.488 - 3TET H56 131 4.542 3.873 -0.083 - 3TET H57 132 4.537 3.764 -0.297 - 4TET C67 133 3.725 3.617 0.158 - 4TET O7 134 3.700 3.498 0.154 - 4TET C68 135 3.673 3.710 0.053 - 4TET C69 136 3.565 3.676 -0.030 - 4TET C70 137 3.524 3.761 -0.127 - 4TET C71 138 3.587 3.891 -0.144 - 4TET C72 139 3.534 3.982 -0.252 - 4TET C73 140 3.517 4.127 -0.235 - 4TET C74 141 3.446 4.206 -0.330 - 4TET C75 142 3.401 4.148 -0.448 - 4TET O8 143 3.335 4.229 -0.538 - 4TET C76 144 3.225 4.176 -0.605 - 4TET C77 145 3.430 4.010 -0.473 - 4TET C78 146 3.488 3.931 -0.373 - 4TET C79 147 3.538 4.199 -0.106 - 4TET C80 148 3.604 4.321 -0.111 - 4TET C81 149 3.639 4.390 0.006 - 4TET C82 150 3.603 4.340 0.128 - 4TET C83 151 3.531 4.220 0.144 - 4TET C84 152 3.493 4.153 0.021 - 4TET C85 153 3.494 4.154 0.270 - 4TET N4 154 3.571 4.038 0.291 - 4TET C86 155 3.344 4.119 0.281 - 4TET C87 156 3.692 3.922 -0.068 - 4TET C88 157 3.744 3.830 0.027 - 4TET H58 158 3.517 3.580 -0.019 - 4TET H59 159 3.443 3.735 -0.194 - 4TET H60 160 3.420 4.310 -0.312 - 4TET H61 161 3.216 4.070 -0.580 - 4TET H62 162 3.238 4.179 -0.714 - 4TET H63 163 3.132 4.229 -0.584 - 4TET H64 164 3.408 3.974 -0.572 - 4TET H65 165 3.495 3.826 -0.399 - 4TET H66 166 3.630 4.359 -0.210 - 4TET H67 167 3.695 4.483 0.002 - 4TET H68 168 3.632 4.395 0.216 - 4TET H69 169 3.443 4.057 0.017 - 4TET H70 170 3.514 4.221 0.353 - 4TET H71 171 3.543 3.953 0.241 - 4TET H72 172 3.279 4.197 0.243 - 4TET H73 173 3.324 4.101 0.387 - 4TET H74 174 3.323 4.029 0.222 - 4TET H75 175 3.751 4.012 -0.083 - 4TET H76 176 3.836 3.846 0.083 - 5CAP C89 177 4.295 2.375 -0.171 - 5CAP O9 178 4.306 2.511 -0.117 - 5CAP H77 179 4.387 2.354 -0.225 - 5CAP H78 180 4.214 2.351 -0.240 - 5CAP H79 181 4.301 2.305 -0.087 - 6CAP C90 182 3.942 4.144 0.204 - 6CAP C91 183 3.894 4.174 0.343 - 6CAP C92 184 3.922 4.316 0.371 - 6CAP C93 185 3.976 4.093 0.446 - 6CAP O10 186 3.757 4.153 0.365 - 6CAP C94 187 3.697 4.036 0.342 - 6CAP O11 188 3.755 3.932 0.335 - 6CAP H80 189 4.050 4.160 0.201 - 6CAP H81 190 3.889 4.210 0.135 - 6CAP H82 191 3.917 4.042 0.174 - 6CAP H83 192 3.900 4.345 0.473 - 6CAP H84 193 3.858 4.375 0.304 - 6CAP H85 194 4.027 4.334 0.348 - 6CAP H86 195 3.985 3.985 0.429 - 6CAP H87 196 4.078 4.130 0.448 - 6CAP H88 197 3.927 4.106 0.543 - 4.32655 4.32655 4.32655 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 241000.0 - 197 - 1TET C1 1 4.123 2.629 -0.193 - 1TET O1 2 4.013 2.641 -0.261 - 1TET C2 3 4.143 2.726 -0.086 - 1TET C3 4 4.056 2.836 -0.072 - 1TET C4 5 4.069 2.931 0.034 - 1TET C5 6 4.175 2.919 0.128 - 1TET C6 7 4.189 3.027 0.237 - 1TET C7 8 4.079 3.078 0.313 - 1TET C8 9 4.103 3.177 0.411 - 1TET C9 10 4.229 3.219 0.443 - 1TET O2 11 4.238 3.309 0.550 - 1TET C10 12 4.363 3.374 0.568 - 1TET C11 13 4.334 3.178 0.363 - 1TET C12 14 4.310 3.090 0.260 - 1TET C13 15 3.943 3.026 0.292 - 1TET C14 16 3.910 2.886 0.285 - 1TET C15 17 3.782 2.842 0.255 - 1TET C16 18 3.681 2.932 0.228 - 1TET C17 19 3.707 3.068 0.238 - 1TET C18 20 3.833 3.113 0.271 - 1TET C19 21 3.593 3.162 0.211 - 1TET N1 22 3.624 3.247 0.093 - 1TET C20 23 3.559 3.253 0.331 - 1TET C21 24 4.266 2.814 0.111 - 1TET C22 25 4.246 2.717 0.014 - 1TET H1 26 3.966 2.850 -0.131 - 1TET H2 27 3.998 3.015 0.038 - 1TET H3 28 4.021 3.217 0.470 - 1TET H4 29 4.333 3.454 0.636 - 1TET H5 30 4.405 3.422 0.480 - 1TET H6 31 4.436 3.302 0.607 - 1TET H7 32 4.431 3.221 0.388 - 1TET H8 33 4.388 3.052 0.194 - 1TET H9 34 3.981 2.806 0.308 - 1TET H10 35 3.754 2.737 0.254 - 1TET H11 36 3.581 2.897 0.205 - 1TET H12 37 3.850 3.220 0.272 - 1TET H13 38 3.501 3.107 0.194 - 1TET H14 39 3.710 3.300 0.082 - 1TET H15 40 3.524 3.200 0.419 - 1TET H16 41 3.472 3.310 0.298 - 1TET H17 42 3.640 3.321 0.358 - 1TET H18 43 4.349 2.803 0.180 - 1TET H19 44 4.314 2.632 0.016 - 2TET C23 45 3.544 3.256 -0.017 - 2TET O3 46 3.436 3.200 -0.023 - 2TET C24 47 3.580 3.335 -0.135 - 2TET C25 48 3.710 3.392 -0.149 - 2TET C26 49 3.735 3.490 -0.244 - 2TET C27 50 3.637 3.519 -0.341 - 2TET C28 51 3.661 3.622 -0.448 - 2TET C29 52 3.769 3.637 -0.532 - 2TET C30 53 3.773 3.748 -0.616 - 2TET C31 54 3.680 3.848 -0.619 - 2TET O4 55 3.707 3.950 -0.704 - 2TET C32 56 3.634 4.070 -0.682 - 2TET C33 57 3.564 3.829 -0.540 - 2TET C34 58 3.563 3.717 -0.452 - 2TET C35 59 3.884 3.539 -0.535 - 2TET C36 60 3.859 3.400 -0.541 - 2TET C37 61 3.977 3.317 -0.547 - 2TET C38 62 4.107 3.371 -0.552 - 2TET C39 63 4.125 3.509 -0.539 - 2TET C40 64 4.014 3.590 -0.532 - 2TET C41 65 4.266 3.565 -0.532 - 2TET N2 66 4.270 3.647 -0.412 - 2TET C42 67 4.302 3.642 -0.662 - 2TET C43 68 3.514 3.447 -0.340 - 2TET C44 69 3.482 3.359 -0.232 - 2TET H20 70 3.784 3.370 -0.073 - 2TET H21 71 3.833 3.537 -0.247 - 2TET H22 72 3.857 3.757 -0.685 - 2TET H23 73 3.657 4.148 -0.755 - 2TET H24 74 3.646 4.101 -0.578 - 2TET H25 75 3.526 4.050 -0.692 - 2TET H26 76 3.481 3.898 -0.537 - 2TET H27 77 3.471 3.713 -0.395 - 2TET H28 78 3.758 3.359 -0.546 - 2TET H29 79 3.976 3.208 -0.552 - 2TET H30 80 4.194 3.308 -0.566 - 2TET H31 81 4.029 3.698 -0.525 - 2TET H32 82 4.334 3.479 -0.520 - 2TET H33 83 4.193 3.642 -0.345 - 2TET H34 84 4.410 3.654 -0.664 - 2TET H35 85 4.260 3.742 -0.671 - 2TET H36 86 4.272 3.583 -0.749 - 2TET H37 87 3.445 3.460 -0.422 - 2TET H38 88 3.384 3.315 -0.221 - 3TET C45 89 4.389 3.695 -0.361 - 3TET O5 90 4.495 3.679 -0.430 - 3TET C46 91 4.397 3.764 -0.231 - 3TET C47 92 4.282 3.810 -0.166 - 3TET C48 93 4.282 3.876 -0.035 - 3TET C49 94 4.406 3.909 0.016 - 3TET C50 95 4.412 3.982 0.144 - 3TET C51 96 4.347 3.936 0.263 - 3TET C52 97 4.355 4.008 0.377 - 3TET C53 98 4.413 4.130 0.385 - 3TET O6 99 4.414 4.179 0.516 - 3TET C54 100 4.503 4.292 0.542 - 3TET C55 101 4.478 4.180 0.275 - 3TET C56 102 4.484 4.104 0.154 - 3TET C57 103 4.289 3.797 0.261 - 3TET C58 104 4.370 3.687 0.218 - 3TET C59 105 4.315 3.558 0.220 - 3TET C60 106 4.184 3.536 0.257 - 3TET C61 107 4.100 3.639 0.298 - 3TET C62 108 4.159 3.770 0.302 - 3TET C63 109 3.957 3.607 0.344 - 3TET N3 110 3.862 3.654 0.240 - 3TET C64 111 3.930 3.664 0.477 - 3TET C65 112 4.520 3.879 -0.052 - 3TET C66 113 4.514 3.814 -0.174 - 3TET H39 114 4.187 3.791 -0.216 - 3TET H40 115 4.194 3.895 0.025 - 3TET H41 116 4.296 3.976 0.463 - 3TET H42 117 4.604 4.270 0.510 - 3TET H43 118 4.507 4.312 0.650 - 3TET H44 119 4.456 4.381 0.498 - 3TET H45 120 4.521 4.280 0.276 - 3TET H46 121 4.545 4.133 0.068 - 3TET H47 122 4.470 3.702 0.179 - 3TET H48 123 4.379 3.477 0.190 - 3TET H49 124 4.151 3.433 0.267 - 3TET H50 125 4.098 3.851 0.342 - 3TET H51 126 3.957 3.499 0.358 - 3TET H52 127 3.849 3.756 0.231 - 3TET H53 128 3.992 3.618 0.554 - 3TET H54 129 3.826 3.659 0.512 - 3TET H55 130 3.960 3.768 0.487 - 3TET H56 131 4.613 3.909 -0.004 - 3TET H57 132 4.600 3.790 -0.235 - 4TET C67 133 3.773 3.569 0.181 - 4TET O7 134 3.792 3.447 0.196 - 4TET C68 135 3.664 3.616 0.097 - 4TET C69 136 3.530 3.574 0.108 - 4TET C70 137 3.437 3.627 0.026 - 4TET C71 138 3.463 3.729 -0.068 - 4TET C72 139 3.356 3.777 -0.153 - 4TET C73 140 3.345 3.915 -0.183 - 4TET C74 141 3.240 3.953 -0.263 - 4TET C75 142 3.157 3.860 -0.330 - 4TET O8 143 3.074 3.914 -0.425 - 4TET C76 144 2.978 3.819 -0.481 - 4TET C77 145 3.168 3.727 -0.301 - 4TET C78 146 3.270 3.686 -0.211 - 4TET C79 147 3.424 4.031 -0.128 - 4TET C80 148 3.495 4.108 -0.216 - 4TET C81 149 3.564 4.215 -0.173 - 4TET C82 150 3.577 4.244 -0.039 - 4TET C83 151 3.511 4.159 0.058 - 4TET C84 152 3.443 4.050 0.010 - 4TET C85 153 3.530 4.180 0.201 - 4TET N4 154 3.616 4.073 0.254 - 4TET C86 155 3.398 4.172 0.280 - 4TET C87 156 3.596 3.776 -0.076 - 4TET C88 157 3.696 3.714 -0.002 - 4TET H58 158 3.494 3.513 0.190 - 4TET H59 159 3.333 3.599 0.033 - 4TET H60 160 3.227 4.058 -0.288 - 4TET H61 161 2.907 3.879 -0.540 - 4TET H62 162 2.918 3.777 -0.401 - 4TET H63 163 3.029 3.750 -0.547 - 4TET H64 164 3.099 3.654 -0.341 - 4TET H65 165 3.282 3.581 -0.186 - 4TET H66 166 3.489 4.088 -0.323 - 4TET H67 167 3.616 4.274 -0.248 - 4TET H68 168 3.643 4.324 -0.004 - 4TET H69 169 3.402 3.972 0.074 - 4TET H70 170 3.581 4.276 0.219 - 4TET H71 171 3.578 3.988 0.296 - 4TET H72 172 3.423 4.201 0.382 - 4TET H73 173 3.352 4.073 0.289 - 4TET H74 174 3.329 4.245 0.238 - 4TET H75 175 3.620 3.858 -0.143 - 4TET H76 176 3.799 3.749 -0.014 - 5CAP C89 177 4.219 2.475 -0.343 - 5CAP O9 178 4.217 2.527 -0.208 - 5CAP H77 179 4.308 2.413 -0.358 - 5CAP H78 180 4.217 2.549 -0.423 - 5CAP H79 181 4.138 2.402 -0.352 - 6CAP C90 182 3.913 4.059 -0.020 - 6CAP C91 183 3.930 4.168 0.091 - 6CAP C92 184 3.948 4.298 0.022 - 6CAP C93 185 4.061 4.137 0.166 - 6CAP O10 186 3.816 4.176 0.183 - 6CAP C94 187 3.748 4.064 0.216 - 6CAP O11 188 3.794 3.949 0.237 - 6CAP H80 189 3.817 4.053 -0.072 - 6CAP H81 190 3.942 3.962 0.020 - 6CAP H82 191 3.983 4.084 -0.100 - 6CAP H83 192 3.971 4.382 0.088 - 6CAP H84 193 3.859 4.319 -0.037 - 6CAP H85 194 4.038 4.296 -0.039 - 6CAP H86 195 4.055 4.041 0.217 - 6CAP H87 196 4.143 4.142 0.094 - 6CAP H88 197 4.080 4.212 0.244 - 4.30890 4.30890 4.30890 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 241800.0 - 197 - 1TET C1 1 4.212 3.224 0.519 - 1TET O1 2 4.249 3.340 0.487 - 1TET C2 3 4.209 3.126 0.406 - 1TET C3 4 4.157 2.995 0.428 - 1TET C4 5 4.148 2.907 0.317 - 1TET C5 6 4.198 2.938 0.189 - 1TET C6 7 4.197 2.846 0.077 - 1TET C7 8 4.077 2.794 0.023 - 1TET C8 9 4.087 2.709 -0.088 - 1TET C9 10 4.210 2.679 -0.143 - 1TET O2 11 4.201 2.593 -0.246 - 1TET C10 12 4.319 2.526 -0.295 - 1TET C11 13 4.328 2.733 -0.098 - 1TET C12 14 4.324 2.816 0.015 - 1TET C13 15 3.944 2.818 0.077 - 1TET C14 16 3.862 2.718 0.126 - 1TET C15 17 3.742 2.744 0.192 - 1TET C16 18 3.705 2.874 0.214 - 1TET C17 19 3.780 2.984 0.167 - 1TET C18 20 3.902 2.954 0.094 - 1TET C19 21 3.731 3.124 0.187 - 1TET N1 22 3.719 3.197 0.059 - 1TET C20 23 3.827 3.207 0.279 - 1TET C21 24 4.254 3.066 0.165 - 1TET C22 25 4.258 3.157 0.275 - 1TET H1 26 4.115 2.967 0.523 - 1TET H2 27 4.097 2.815 0.342 - 1TET H3 28 3.997 2.661 -0.125 - 1TET H4 29 4.386 2.609 -0.320 - 1TET H5 30 4.289 2.489 -0.392 - 1TET H6 31 4.362 2.451 -0.228 - 1TET H7 32 4.427 2.718 -0.141 - 1TET H8 33 4.415 2.851 0.062 - 1TET H9 34 3.888 2.613 0.117 - 1TET H10 35 3.683 2.662 0.230 - 1TET H11 36 3.610 2.892 0.264 - 1TET H12 37 3.958 3.038 0.056 - 1TET H13 38 3.637 3.123 0.242 - 1TET H14 39 3.766 3.287 0.051 - 1TET H15 40 3.783 3.301 0.314 - 1TET H16 41 3.920 3.229 0.224 - 1TET H17 42 3.863 3.148 0.364 - 1TET H18 43 4.276 3.093 0.062 - 1TET H19 44 4.298 3.255 0.248 - 2TET C23 45 3.623 3.174 -0.030 - 2TET O3 46 3.546 3.077 -0.020 - 2TET C24 47 3.619 3.247 -0.159 - 2TET C25 48 3.714 3.345 -0.186 - 2TET C26 49 3.720 3.426 -0.303 - 2TET C27 50 3.625 3.405 -0.409 - 2TET C28 51 3.629 3.493 -0.532 - 2TET C29 52 3.752 3.526 -0.602 - 2TET C30 53 3.744 3.601 -0.716 - 2TET C31 54 3.625 3.658 -0.766 - 2TET O4 55 3.628 3.728 -0.884 - 2TET C32 56 3.534 3.708 -0.987 - 2TET C33 57 3.513 3.616 -0.702 - 2TET C34 58 3.509 3.544 -0.583 - 2TET C35 59 3.886 3.464 -0.569 - 2TET C36 60 3.890 3.322 -0.560 - 2TET C37 61 4.016 3.266 -0.547 - 2TET C38 62 4.131 3.347 -0.544 - 2TET C39 63 4.129 3.486 -0.549 - 2TET C40 64 4.005 3.546 -0.575 - 2TET C41 65 4.259 3.564 -0.545 - 2TET N2 66 4.252 3.677 -0.452 - 2TET C42 67 4.297 3.611 -0.682 - 2TET C43 68 3.525 3.311 -0.379 - 2TET C44 69 3.521 3.231 -0.262 - 2TET H20 70 3.800 3.365 -0.124 - 2TET H21 71 3.794 3.506 -0.304 - 2TET H22 72 3.838 3.626 -0.766 - 2TET H23 73 3.504 3.603 -0.978 - 2TET H24 74 3.586 3.722 -1.082 - 2TET H25 75 3.443 3.768 -0.984 - 2TET H26 76 3.421 3.658 -0.741 - 2TET H27 77 3.416 3.526 -0.528 - 2TET H28 78 3.804 3.258 -0.580 - 2TET H29 79 4.032 3.158 -0.541 - 2TET H30 80 4.227 3.297 -0.535 - 2TET H31 81 3.992 3.654 -0.579 - 2TET H32 82 4.342 3.501 -0.510 - 2TET H33 83 4.166 3.687 -0.397 - 2TET H34 84 4.332 3.526 -0.741 - 2TET H35 85 4.379 3.683 -0.676 - 2TET H36 86 4.212 3.656 -0.734 - 2TET H37 87 3.450 3.291 -0.455 - 2TET H38 88 3.445 3.154 -0.259 - 3TET C45 89 4.360 3.736 -0.396 - 3TET O5 90 4.474 3.715 -0.442 - 3TET C46 91 4.354 3.813 -0.270 - 3TET C47 92 4.229 3.856 -0.219 - 3TET C48 93 4.218 3.924 -0.098 - 3TET C49 94 4.334 3.951 -0.024 - 3TET C50 95 4.326 4.034 0.103 - 3TET C51 96 4.287 3.984 0.230 - 3TET C52 97 4.272 4.071 0.337 - 3TET C53 98 4.291 4.210 0.328 - 3TET O6 99 4.270 4.284 0.441 - 3TET C54 100 4.285 4.427 0.433 - 3TET C55 101 4.339 4.256 0.205 - 3TET C56 102 4.361 4.176 0.101 - 3TET C57 103 4.253 3.841 0.248 - 3TET C58 104 4.359 3.744 0.223 - 3TET C59 105 4.325 3.609 0.231 - 3TET C60 106 4.195 3.566 0.268 - 3TET C61 107 4.088 3.660 0.274 - 3TET C62 108 4.123 3.794 0.264 - 3TET C63 109 3.949 3.622 0.316 - 3TET N3 110 3.860 3.680 0.222 - 3TET C64 111 3.911 3.662 0.463 - 3TET C65 112 4.465 3.911 -0.070 - 3TET C66 113 4.472 3.842 -0.192 - 3TET H39 114 4.141 3.835 -0.280 - 3TET H40 115 4.124 3.955 -0.055 - 3TET H41 116 4.251 4.026 0.434 - 3TET H42 117 4.256 4.477 0.526 - 3TET H43 118 4.221 4.466 0.352 - 3TET H44 119 4.386 4.456 0.403 - 3TET H45 120 4.373 4.359 0.212 - 3TET H46 121 4.392 4.217 0.005 - 3TET H47 122 4.457 3.772 0.187 - 3TET H48 123 4.396 3.532 0.203 - 3TET H49 124 4.167 3.461 0.275 - 3TET H50 125 4.043 3.866 0.281 - 3TET H51 126 3.932 3.514 0.311 - 3TET H52 127 3.826 3.773 0.246 - 3TET H53 128 3.932 3.769 0.473 - 3TET H54 129 3.976 3.614 0.539 - 3TET H55 130 3.805 3.646 0.485 - 3TET H56 131 4.555 3.938 -0.017 - 3TET H57 132 4.573 3.811 -0.218 - 4TET C67 133 3.783 3.616 0.125 - 4TET O7 134 3.784 3.494 0.111 - 4TET C68 135 3.713 3.697 0.028 - 4TET C69 136 3.767 3.815 -0.014 - 4TET C70 137 3.710 3.895 -0.113 - 4TET C71 138 3.596 3.851 -0.182 - 4TET C72 139 3.532 3.937 -0.283 - 4TET C73 140 3.501 4.070 -0.268 - 4TET C74 141 3.446 4.144 -0.380 - 4TET C75 142 3.418 4.080 -0.498 - 4TET O8 143 3.353 4.139 -0.603 - 4TET C76 144 3.216 4.173 -0.581 - 4TET C77 145 3.447 3.947 -0.517 - 4TET C78 146 3.501 3.872 -0.408 - 4TET C79 147 3.524 4.144 -0.143 - 4TET C80 148 3.578 4.278 -0.137 - 4TET C81 149 3.584 4.356 -0.024 - 4TET C82 150 3.554 4.297 0.097 - 4TET C83 151 3.501 4.165 0.098 - 4TET C84 152 3.481 4.095 -0.021 - 4TET C85 153 3.464 4.106 0.238 - 4TET N4 154 3.562 4.007 0.262 - 4TET C86 155 3.330 4.036 0.242 - 4TET C87 156 3.534 3.728 -0.140 - 4TET C88 157 3.593 3.652 -0.033 - 4TET H58 158 3.857 3.855 0.031 - 4TET H59 159 3.752 3.989 -0.147 - 4TET H60 160 3.427 4.251 -0.374 - 4TET H61 161 3.146 4.151 -0.663 - 4TET H62 162 3.203 4.279 -0.555 - 4TET H63 163 3.177 4.113 -0.500 - 4TET H64 164 3.437 3.911 -0.618 - 4TET H65 165 3.528 3.767 -0.413 - 4TET H66 166 3.602 4.322 -0.233 - 4TET H67 167 3.612 4.460 -0.026 - 4TET H68 168 3.574 4.358 0.184 - 4TET H69 169 3.432 3.999 -0.025 - 4TET H70 170 3.457 4.186 0.312 - 4TET H71 171 3.596 3.957 0.179 - 4TET H72 172 3.325 3.949 0.177 - 4TET H73 173 3.247 4.103 0.217 - 4TET H74 174 3.309 4.006 0.345 - 4TET H75 175 3.445 3.692 -0.191 - 4TET H76 176 3.549 3.557 -0.002 - 5CAP C89 177 4.146 3.284 0.739 - 5CAP O9 178 4.169 3.183 0.641 - 5CAP H77 179 4.242 3.330 0.764 - 5CAP H78 180 4.100 3.246 0.831 - 5CAP H79 181 4.084 3.361 0.691 - 6CAP C90 182 3.782 4.024 0.620 - 6CAP C91 183 3.773 4.148 0.526 - 6CAP C92 184 3.910 4.182 0.455 - 6CAP C93 185 3.733 4.270 0.614 - 6CAP O10 186 3.667 4.124 0.434 - 6CAP C94 187 3.668 4.020 0.349 - 6CAP O11 188 3.755 3.934 0.336 - 6CAP H80 189 3.804 4.070 0.717 - 6CAP H81 190 3.857 3.956 0.581 - 6CAP H82 191 3.684 3.975 0.625 - 6CAP H83 192 3.991 4.180 0.528 - 6CAP H84 193 3.904 4.281 0.409 - 6CAP H85 194 3.935 4.108 0.378 - 6CAP H86 195 3.722 4.350 0.541 - 6CAP H87 196 3.637 4.255 0.663 - 6CAP H88 197 3.800 4.312 0.688 - 4.32723 4.32723 4.32723 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242200.0 - 197 - 1TET C1 1 3.989 3.179 0.677 - 1TET O1 2 4.032 3.280 0.733 - 1TET C2 3 4.061 3.140 0.554 - 1TET C3 4 4.038 3.011 0.499 - 1TET C4 5 4.106 2.972 0.388 - 1TET C5 6 4.197 3.060 0.323 - 1TET C6 7 4.270 3.015 0.198 - 1TET C7 8 4.215 2.945 0.092 - 1TET C8 9 4.299 2.883 -0.003 - 1TET C9 10 4.432 2.907 -0.009 - 1TET O2 11 4.499 2.858 -0.122 - 1TET C10 12 4.617 2.781 -0.092 - 1TET C11 13 4.492 2.974 0.093 - 1TET C12 14 4.413 3.030 0.199 - 1TET C13 15 4.070 2.908 0.076 - 1TET C14 16 4.046 2.774 0.067 - 1TET C15 17 3.914 2.728 0.061 - 1TET C16 18 3.804 2.821 0.070 - 1TET C17 19 3.829 2.957 0.085 - 1TET C18 20 3.962 2.998 0.081 - 1TET C19 21 3.712 3.060 0.110 - 1TET N1 22 3.702 3.144 -0.005 - 1TET C20 23 3.742 3.137 0.238 - 1TET C21 24 4.224 3.178 0.381 - 1TET C22 25 4.161 3.222 0.497 - 1TET H1 26 3.965 2.943 0.541 - 1TET H2 27 4.085 2.878 0.337 - 1TET H3 28 4.241 2.835 -0.080 - 1TET H4 29 4.619 2.697 -0.163 - 1TET H5 30 4.619 2.741 0.009 - 1TET H6 31 4.708 2.840 -0.113 - 1TET H7 32 4.599 2.985 0.101 - 1TET H8 33 4.458 3.086 0.281 - 1TET H9 34 4.126 2.701 0.072 - 1TET H10 35 3.892 2.622 0.049 - 1TET H11 36 3.705 2.777 0.074 - 1TET H12 37 3.980 3.105 0.085 - 1TET H13 38 3.620 3.002 0.125 - 1TET H14 39 3.711 3.244 0.012 - 1TET H15 40 3.669 3.216 0.258 - 1TET H16 41 3.837 3.188 0.233 - 1TET H17 42 3.745 3.076 0.330 - 1TET H18 43 4.292 3.247 0.333 - 1TET H19 44 4.177 3.322 0.536 - 2TET C23 45 3.641 3.097 -0.121 - 2TET O3 46 3.609 2.981 -0.139 - 2TET C24 47 3.612 3.195 -0.222 - 2TET C25 48 3.690 3.310 -0.237 - 2TET C26 49 3.659 3.406 -0.338 - 2TET C27 50 3.556 3.384 -0.434 - 2TET C28 51 3.527 3.484 -0.540 - 2TET C29 52 3.619 3.547 -0.622 - 2TET C30 53 3.583 3.653 -0.706 - 2TET C31 54 3.451 3.700 -0.707 - 2TET O4 55 3.433 3.802 -0.796 - 2TET C32 56 3.306 3.854 -0.826 - 2TET C33 57 3.351 3.638 -0.630 - 2TET C34 58 3.388 3.529 -0.546 - 2TET C35 59 3.758 3.511 -0.623 - 2TET C36 60 3.801 3.378 -0.616 - 2TET C37 61 3.937 3.348 -0.607 - 2TET C38 62 4.031 3.456 -0.611 - 2TET C39 63 3.998 3.587 -0.615 - 2TET C40 64 3.856 3.611 -0.615 - 2TET C41 65 4.110 3.696 -0.624 - 2TET N2 66 4.126 3.756 -0.498 - 2TET C42 67 4.080 3.804 -0.726 - 2TET C43 68 3.483 3.261 -0.422 - 2TET C44 69 3.510 3.173 -0.320 - 2TET H20 70 3.776 3.333 -0.173 - 2TET H21 71 3.725 3.492 -0.346 - 2TET H22 72 3.658 3.708 -0.761 - 2TET H23 73 3.238 3.775 -0.855 - 2TET H24 74 3.314 3.919 -0.914 - 2TET H25 75 3.269 3.906 -0.738 - 2TET H26 76 3.250 3.677 -0.634 - 2TET H27 77 3.313 3.480 -0.485 - 2TET H28 78 3.734 3.292 -0.612 - 2TET H29 79 3.970 3.244 -0.608 - 2TET H30 80 4.136 3.427 -0.603 - 2TET H31 81 3.824 3.714 -0.606 - 2TET H32 82 4.206 3.651 -0.654 - 2TET H33 83 4.051 3.730 -0.433 - 2TET H34 84 4.171 3.858 -0.754 - 2TET H35 85 4.003 3.868 -0.683 - 2TET H36 86 4.047 3.758 -0.819 - 2TET H37 87 3.404 3.233 -0.489 - 2TET H38 88 3.445 3.087 -0.309 - 3TET C45 89 4.239 3.811 -0.451 - 3TET O5 90 4.340 3.824 -0.522 - 3TET C46 91 4.262 3.844 -0.303 - 3TET C47 92 4.160 3.834 -0.208 - 3TET C48 93 4.182 3.859 -0.068 - 3TET C49 94 4.302 3.901 -0.024 - 3TET C50 95 4.316 3.938 0.124 - 3TET C51 96 4.269 3.868 0.239 - 3TET C52 97 4.270 3.924 0.365 - 3TET C53 98 4.314 4.056 0.387 - 3TET O6 99 4.290 4.103 0.507 - 3TET C54 100 4.319 4.242 0.534 - 3TET C55 101 4.363 4.128 0.272 - 3TET C56 102 4.370 4.071 0.142 - 3TET C57 103 4.225 3.726 0.231 - 3TET C58 104 4.320 3.626 0.198 - 3TET C59 105 4.284 3.497 0.177 - 3TET C60 106 4.152 3.463 0.201 - 3TET C61 107 4.056 3.556 0.245 - 3TET C62 108 4.094 3.690 0.257 - 3TET C63 109 3.918 3.509 0.284 - 3TET N3 110 3.835 3.591 0.206 - 3TET C64 111 3.882 3.529 0.432 - 3TET C65 112 4.405 3.918 -0.119 - 3TET C66 113 4.385 3.885 -0.256 - 3TET H39 114 4.060 3.804 -0.238 - 3TET H40 115 4.094 3.845 -0.006 - 3TET H41 116 4.219 3.870 0.445 - 3TET H42 117 4.242 4.304 0.488 - 3TET H43 118 4.420 4.278 0.506 - 3TET H44 119 4.309 4.250 0.642 - 3TET H45 120 4.395 4.231 0.291 - 3TET H46 121 4.412 4.128 0.060 - 3TET H47 122 4.425 3.656 0.189 - 3TET H48 123 4.355 3.421 0.148 - 3TET H49 124 4.116 3.361 0.195 - 3TET H50 125 4.017 3.758 0.291 - 3TET H51 126 3.913 3.401 0.260 - 3TET H52 127 3.827 3.690 0.227 - 3TET H53 128 3.792 3.472 0.456 - 3TET H54 129 3.868 3.635 0.452 - 3TET H55 130 3.965 3.493 0.494 - 3TET H56 131 4.502 3.939 -0.076 - 3TET H57 132 4.475 3.901 -0.315 - 4TET C67 133 3.765 3.554 0.095 - 4TET O7 134 3.735 3.438 0.074 - 4TET C68 135 3.732 3.658 -0.006 - 4TET C69 136 3.798 3.779 -0.012 - 4TET C70 137 3.763 3.873 -0.108 - 4TET C71 138 3.655 3.857 -0.200 - 4TET C72 139 3.626 3.963 -0.304 - 4TET C73 140 3.620 4.100 -0.271 - 4TET C74 141 3.614 4.188 -0.383 - 4TET C75 142 3.623 4.147 -0.520 - 4TET O8 143 3.609 4.248 -0.610 - 4TET C76 144 3.587 4.209 -0.747 - 4TET C77 145 3.620 4.010 -0.546 - 4TET C78 146 3.627 3.921 -0.435 - 4TET C79 147 3.616 4.151 -0.130 - 4TET C80 148 3.670 4.279 -0.104 - 4TET C81 149 3.680 4.340 0.025 - 4TET C82 150 3.609 4.276 0.129 - 4TET C83 151 3.546 4.157 0.106 - 4TET C84 152 3.551 4.092 -0.018 - 4TET C85 153 3.485 4.084 0.234 - 4TET N4 154 3.555 3.958 0.257 - 4TET C86 155 3.345 4.063 0.202 - 4TET C87 156 3.595 3.735 -0.196 - 4TET C88 157 3.626 3.635 -0.097 - 4TET H58 158 3.884 3.801 0.050 - 4TET H59 159 3.818 3.966 -0.102 - 4TET H60 160 3.600 4.294 -0.366 - 4TET H61 161 3.504 4.138 -0.758 - 4TET H62 162 3.677 4.155 -0.782 - 4TET H63 163 3.575 4.297 -0.809 - 4TET H64 164 3.614 3.978 -0.650 - 4TET H65 165 3.636 3.814 -0.452 - 4TET H66 166 3.720 4.341 -0.179 - 4TET H67 167 3.729 4.433 0.056 - 4TET H68 168 3.609 4.319 0.228 - 4TET H69 169 3.500 3.997 -0.026 - 4TET H70 170 3.495 4.147 0.322 - 4TET H71 171 3.551 3.884 0.188 - 4TET H72 172 3.332 3.975 0.137 - 4TET H73 173 3.290 4.147 0.157 - 4TET H74 174 3.289 4.040 0.293 - 4TET H75 175 3.509 3.725 -0.262 - 4TET H76 176 3.553 3.555 -0.099 - 5CAP C89 177 3.818 3.155 0.827 - 5CAP O9 178 3.876 3.109 0.707 - 5CAP H77 179 3.736 3.087 0.854 - 5CAP H78 180 3.771 3.253 0.816 - 5CAP H79 181 3.892 3.151 0.907 - 6CAP C90 182 3.906 3.970 0.518 - 6CAP C91 183 3.851 4.078 0.435 - 6CAP C92 184 3.944 4.102 0.311 - 6CAP C93 185 3.845 4.212 0.507 - 6CAP O10 186 3.713 4.064 0.395 - 6CAP C94 187 3.676 3.960 0.322 - 6CAP O11 188 3.743 3.863 0.290 - 6CAP H80 189 3.936 3.885 0.457 - 6CAP H81 190 3.831 3.941 0.592 - 6CAP H82 191 3.994 4.000 0.575 - 6CAP H83 192 3.896 4.160 0.232 - 6CAP H84 193 3.983 4.007 0.272 - 6CAP H85 194 4.037 4.148 0.346 - 6CAP H86 195 3.817 4.301 0.450 - 6CAP H87 196 3.779 4.216 0.594 - 6CAP H88 197 3.946 4.232 0.543 - 4.32434 4.32434 4.32434 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 243200.0 - 197 - 1TET C1 1 3.836 2.606 0.477 - 1TET O1 2 3.749 2.583 0.560 - 1TET C2 3 3.907 2.739 0.487 - 1TET C3 4 4.022 2.761 0.411 - 1TET C4 5 4.086 2.890 0.407 - 1TET C5 6 4.039 2.994 0.486 - 1TET C6 7 4.104 3.131 0.493 - 1TET C7 8 4.157 3.202 0.379 - 1TET C8 9 4.219 3.323 0.396 - 1TET C9 10 4.243 3.376 0.528 - 1TET O2 11 4.309 3.494 0.534 - 1TET C10 12 4.411 3.489 0.631 - 1TET C11 13 4.193 3.309 0.641 - 1TET C12 14 4.128 3.187 0.624 - 1TET C13 15 4.149 3.154 0.238 - 1TET C14 16 4.267 3.128 0.165 - 1TET C15 17 4.257 3.072 0.032 - 1TET C16 18 4.134 3.038 -0.025 - 1TET C17 19 4.018 3.058 0.048 - 1TET C18 20 4.029 3.122 0.181 - 1TET C19 21 3.889 2.994 -0.003 - 1TET N1 22 3.833 3.088 -0.104 - 1TET C20 23 3.770 2.974 0.093 - 1TET C21 24 3.926 2.971 0.566 - 1TET C22 25 3.860 2.846 0.564 - 1TET H1 26 4.075 2.682 0.358 - 1TET H2 27 4.176 2.902 0.347 - 1TET H3 28 4.255 3.381 0.312 - 1TET H4 29 4.476 3.576 0.618 - 1TET H5 30 4.463 3.392 0.629 - 1TET H6 31 4.360 3.503 0.726 - 1TET H7 32 4.208 3.365 0.732 - 1TET H8 33 4.094 3.135 0.712 - 1TET H9 34 4.366 3.153 0.198 - 1TET H10 35 4.344 3.052 -0.028 - 1TET H11 36 4.144 2.996 -0.126 - 1TET H12 37 3.935 3.134 0.233 - 1TET H13 38 3.907 2.896 -0.046 - 1TET H14 39 3.799 3.179 -0.074 - 1TET H15 40 3.692 2.916 0.044 - 1TET H16 41 3.721 3.069 0.118 - 1TET H17 42 3.795 2.931 0.189 - 1TET H18 43 3.894 3.053 0.630 - 1TET H19 44 3.769 2.841 0.622 - 2TET C23 45 3.806 3.054 -0.236 - 2TET O3 46 3.842 2.944 -0.278 - 2TET C24 47 3.739 3.154 -0.318 - 2TET C25 48 3.770 3.288 -0.308 - 2TET C26 49 3.708 3.381 -0.389 - 2TET C27 50 3.610 3.344 -0.483 - 2TET C28 51 3.533 3.443 -0.561 - 2TET C29 52 3.589 3.560 -0.619 - 2TET C30 53 3.505 3.652 -0.680 - 2TET C31 54 3.367 3.635 -0.687 - 2TET O4 55 3.303 3.740 -0.742 - 2TET C32 56 3.159 3.734 -0.747 - 2TET C33 57 3.313 3.517 -0.637 - 2TET C34 58 3.390 3.429 -0.566 - 2TET C35 59 3.734 3.582 -0.625 - 2TET C36 60 3.810 3.477 -0.669 - 2TET C37 61 3.946 3.508 -0.706 - 2TET C38 62 4.001 3.637 -0.692 - 2TET C39 63 3.929 3.744 -0.643 - 2TET C40 64 3.790 3.715 -0.613 - 2TET C41 65 3.989 3.882 -0.611 - 2TET N2 66 4.038 3.889 -0.475 - 2TET C42 67 3.888 4.000 -0.625 - 2TET C43 68 3.575 3.207 -0.489 - 2TET C44 69 3.645 3.119 -0.408 - 2TET H20 70 3.851 3.314 -0.241 - 2TET H21 71 3.733 3.487 -0.388 - 2TET H22 72 3.543 3.744 -0.722 - 2TET H23 73 3.121 3.642 -0.790 - 2TET H24 74 3.112 3.814 -0.804 - 2TET H25 75 3.122 3.744 -0.644 - 2TET H26 76 3.205 3.507 -0.641 - 2TET H27 77 3.345 3.347 -0.512 - 2TET H28 78 3.773 3.376 -0.685 - 2TET H29 79 4.008 3.429 -0.747 - 2TET H30 80 4.104 3.652 -0.719 - 2TET H31 81 3.719 3.783 -0.568 - 2TET H32 82 4.065 3.895 -0.687 - 2TET H33 83 3.982 3.844 -0.402 - 2TET H34 84 3.829 3.990 -0.716 - 2TET H35 85 3.938 4.097 -0.632 - 2TET H36 86 3.813 4.007 -0.547 - 2TET H37 87 3.492 3.168 -0.545 - 2TET H38 88 3.618 3.014 -0.412 - 3TET C45 89 4.167 3.927 -0.439 - 3TET O5 90 4.233 3.962 -0.533 - 3TET C46 91 4.216 3.920 -0.300 - 3TET C47 92 4.132 3.909 -0.189 - 3TET C48 93 4.184 3.908 -0.058 - 3TET C49 94 4.319 3.914 -0.034 - 3TET C50 95 4.367 3.912 0.106 - 3TET C51 96 4.339 3.801 0.189 - 3TET C52 97 4.385 3.795 0.318 - 3TET C53 98 4.458 3.899 0.373 - 3TET O6 99 4.484 3.884 0.512 - 3TET C54 100 4.585 3.957 0.575 - 3TET C55 101 4.499 4.005 0.297 - 3TET C56 102 4.445 4.018 0.166 - 3TET C57 103 4.268 3.684 0.139 - 3TET C58 104 4.328 3.592 0.051 - 3TET C59 105 4.259 3.480 0.008 - 3TET C60 106 4.130 3.452 0.060 - 3TET C61 107 4.065 3.538 0.148 - 3TET C62 108 4.137 3.655 0.185 - 3TET C63 109 3.923 3.506 0.196 - 3TET N3 110 3.848 3.592 0.115 - 3TET C64 111 3.889 3.546 0.336 - 3TET C65 112 4.405 3.928 -0.144 - 3TET C66 113 4.355 3.926 -0.274 - 3TET H39 114 4.026 3.896 -0.207 - 3TET H40 115 4.117 3.902 0.027 - 3TET H41 116 4.348 3.718 0.384 - 3TET H42 117 4.602 3.925 0.677 - 3TET H43 118 4.572 4.065 0.565 - 3TET H44 119 4.680 3.934 0.526 - 3TET H45 120 4.558 4.084 0.342 - 3TET H46 121 4.486 4.102 0.109 - 3TET H47 122 4.430 3.610 0.018 - 3TET H48 123 4.297 3.406 -0.063 - 3TET H49 124 4.095 3.353 0.031 - 3TET H50 125 4.085 3.730 0.244 - 3TET H51 126 3.901 3.400 0.181 - 3TET H52 127 3.860 3.692 0.135 - 3TET H53 128 3.857 3.649 0.352 - 3TET H54 129 3.976 3.528 0.399 - 3TET H55 130 3.808 3.484 0.376 - 3TET H56 131 4.511 3.940 -0.120 - 3TET H57 132 4.423 3.936 -0.358 - 4TET C67 133 3.773 3.567 0.006 - 4TET O7 134 3.754 3.451 -0.023 - 4TET C68 135 3.731 3.674 -0.081 - 4TET C69 136 3.799 3.797 -0.095 - 4TET C70 137 3.751 3.898 -0.182 - 4TET C71 138 3.629 3.869 -0.248 - 4TET C72 139 3.569 3.978 -0.331 - 4TET C73 140 3.569 4.126 -0.307 - 4TET C74 141 3.530 4.212 -0.411 - 4TET C75 142 3.486 4.165 -0.538 - 4TET O8 143 3.458 4.252 -0.641 - 4TET C76 144 3.406 4.205 -0.768 - 4TET C77 145 3.478 4.029 -0.549 - 4TET C78 146 3.519 3.939 -0.452 - 4TET C79 147 3.608 4.191 -0.177 - 4TET C80 148 3.679 4.311 -0.168 - 4TET C81 149 3.721 4.359 -0.045 - 4TET C82 150 3.689 4.293 0.072 - 4TET C83 151 3.626 4.168 0.063 - 4TET C84 152 3.579 4.122 -0.058 - 4TET C85 153 3.591 4.087 0.189 - 4TET N4 154 3.681 3.969 0.186 - 4TET C86 155 3.447 4.041 0.187 - 4TET C87 156 3.563 3.746 -0.239 - 4TET C88 157 3.611 3.649 -0.155 - 4TET H58 158 3.885 3.820 -0.035 - 4TET H59 159 3.794 3.998 -0.190 - 4TET H60 160 3.519 4.318 -0.393 - 4TET H61 161 3.362 4.287 -0.825 - 4TET H62 162 3.323 4.133 -0.761 - 4TET H63 163 3.484 4.161 -0.831 - 4TET H64 164 3.460 3.990 -0.650 - 4TET H65 165 3.511 3.836 -0.483 - 4TET H66 166 3.701 4.373 -0.255 - 4TET H67 167 3.766 4.457 -0.030 - 4TET H68 168 3.703 4.338 0.169 - 4TET H69 169 3.527 4.027 -0.062 - 4TET H70 170 3.601 4.146 0.280 - 4TET H71 171 3.651 3.885 0.137 - 4TET H72 172 3.379 4.126 0.181 - 4TET H73 173 3.432 3.992 0.284 - 4TET H74 174 3.426 3.969 0.108 - 4TET H75 175 3.462 3.744 -0.280 - 4TET H76 176 3.562 3.553 -0.141 - 5CAP C89 177 3.825 2.384 0.411 - 5CAP O9 178 3.873 2.514 0.381 - 5CAP H77 179 3.881 2.324 0.338 - 5CAP H78 180 3.717 2.364 0.402 - 5CAP H79 181 3.860 2.350 0.509 - 6CAP C90 182 3.965 3.937 0.500 - 6CAP C91 183 3.960 4.063 0.407 - 6CAP C92 184 4.092 4.078 0.326 - 6CAP C93 185 3.955 4.189 0.504 - 6CAP O10 186 3.844 4.075 0.318 - 6CAP C94 187 3.808 3.971 0.242 - 6CAP O11 188 3.877 3.877 0.205 - 6CAP H80 189 3.864 3.905 0.528 - 6CAP H81 190 4.017 3.950 0.594 - 6CAP H82 191 4.014 3.859 0.441 - 6CAP H83 192 4.172 4.060 0.399 - 6CAP H84 193 4.103 4.181 0.288 - 6CAP H85 194 4.097 4.007 0.244 - 6CAP H86 195 3.936 4.280 0.446 - 6CAP H87 196 3.878 4.177 0.581 - 6CAP H88 197 4.053 4.197 0.550 - 4.31837 4.31837 4.31837 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 243400.0 - 197 - 1TET C1 1 3.894 3.191 0.684 - 1TET O1 2 3.913 3.297 0.747 - 1TET C2 3 3.975 3.157 0.565 - 1TET C3 4 3.962 3.032 0.504 - 1TET C4 5 4.036 2.999 0.391 - 1TET C5 6 4.126 3.089 0.332 - 1TET C6 7 4.204 3.045 0.212 - 1TET C7 8 4.160 2.976 0.102 - 1TET C8 9 4.253 2.935 -0.000 - 1TET C9 10 4.392 2.971 0.008 - 1TET O2 11 4.466 2.914 -0.095 - 1TET C10 12 4.602 2.889 -0.066 - 1TET C11 13 4.432 3.060 0.112 - 1TET C12 14 4.338 3.091 0.212 - 1TET C13 15 4.016 2.946 0.084 - 1TET C14 16 3.984 2.809 0.058 - 1TET C15 17 3.850 2.770 0.045 - 1TET C16 18 3.751 2.865 0.055 - 1TET C17 19 3.777 2.996 0.075 - 1TET C18 20 3.913 3.035 0.088 - 1TET C19 21 3.672 3.096 0.092 - 1TET N1 22 3.682 3.184 -0.023 - 1TET C20 23 3.684 3.175 0.225 - 1TET C21 24 4.144 3.213 0.398 - 1TET C22 25 4.071 3.244 0.514 - 1TET H1 26 3.887 2.959 0.536 - 1TET H2 27 4.017 2.902 0.346 - 1TET H3 28 4.217 2.882 -0.087 - 1TET H4 29 4.604 2.825 0.024 - 1TET H5 30 4.657 2.982 -0.052 - 1TET H6 31 4.650 2.831 -0.146 - 1TET H7 32 4.536 3.078 0.138 - 1TET H8 33 4.379 3.148 0.296 - 1TET H9 34 4.062 2.736 0.040 - 1TET H10 35 3.823 2.667 0.018 - 1TET H11 36 3.650 2.826 0.043 - 1TET H12 37 3.943 3.137 0.107 - 1TET H13 38 3.573 3.049 0.093 - 1TET H14 39 3.733 3.270 -0.004 - 1TET H15 40 3.601 3.246 0.240 - 1TET H16 41 3.774 3.236 0.228 - 1TET H17 42 3.691 3.102 0.306 - 1TET H18 43 4.204 3.291 0.355 - 1TET H19 44 4.082 3.342 0.558 - 2TET C23 45 3.646 3.150 -0.152 - 2TET O3 46 3.590 3.046 -0.175 - 2TET C24 47 3.644 3.251 -0.260 - 2TET C25 48 3.725 3.364 -0.252 - 2TET C26 49 3.721 3.465 -0.354 - 2TET C27 50 3.638 3.444 -0.468 - 2TET C28 51 3.621 3.537 -0.582 - 2TET C29 52 3.726 3.577 -0.670 - 2TET C30 53 3.706 3.687 -0.753 - 2TET C31 54 3.581 3.748 -0.766 - 2TET O4 55 3.540 3.851 -0.846 - 2TET C32 56 3.607 3.861 -0.972 - 2TET C33 57 3.475 3.689 -0.697 - 2TET C34 58 3.495 3.590 -0.603 - 2TET C35 59 3.864 3.527 -0.653 - 2TET C36 60 3.885 3.391 -0.636 - 2TET C37 61 4.013 3.340 -0.622 - 2TET C38 62 4.123 3.427 -0.633 - 2TET C39 63 4.108 3.561 -0.666 - 2TET C40 64 3.978 3.612 -0.669 - 2TET C41 65 4.235 3.647 -0.677 - 2TET N2 66 4.258 3.697 -0.543 - 2TET C42 67 4.214 3.768 -0.773 - 2TET C43 68 3.565 3.325 -0.475 - 2TET C44 69 3.569 3.232 -0.373 - 2TET H20 70 3.786 3.386 -0.165 - 2TET H21 71 3.787 3.550 -0.363 - 2TET H22 72 3.783 3.731 -0.817 - 2TET H23 73 3.710 3.898 -0.964 - 2TET H24 74 3.559 3.928 -1.042 - 2TET H25 75 3.616 3.767 -1.027 - 2TET H26 76 3.376 3.726 -0.722 - 2TET H27 77 3.413 3.557 -0.540 - 2TET H28 78 3.803 3.321 -0.617 - 2TET H29 79 4.022 3.232 -0.609 - 2TET H30 80 4.224 3.391 -0.616 - 2TET H31 81 3.954 3.717 -0.680 - 2TET H32 82 4.317 3.585 -0.714 - 2TET H33 83 4.180 3.688 -0.477 - 2TET H34 84 4.194 3.731 -0.874 - 2TET H35 85 4.293 3.843 -0.774 - 2TET H36 86 4.130 3.825 -0.734 - 2TET H37 87 3.501 3.302 -0.560 - 2TET H38 88 3.499 3.150 -0.371 - 3TET C45 89 4.380 3.747 -0.492 - 3TET O5 90 4.476 3.752 -0.566 - 3TET C46 91 4.385 3.799 -0.353 - 3TET C47 92 4.267 3.824 -0.285 - 3TET C48 93 4.269 3.879 -0.157 - 3TET C49 94 4.387 3.895 -0.092 - 3TET C50 95 4.401 3.953 0.038 - 3TET C51 96 4.353 3.885 0.151 - 3TET C52 97 4.351 3.957 0.274 - 3TET C53 98 4.390 4.087 0.286 - 3TET O6 99 4.383 4.136 0.415 - 3TET C54 100 4.435 4.270 0.453 - 3TET C55 101 4.440 4.153 0.173 - 3TET C56 102 4.441 4.083 0.049 - 3TET C57 103 4.304 3.750 0.149 - 3TET C58 104 4.379 3.643 0.098 - 3TET C59 105 4.333 3.513 0.095 - 3TET C60 106 4.211 3.483 0.160 - 3TET C61 107 4.133 3.584 0.214 - 3TET C62 108 4.175 3.718 0.204 - 3TET C63 109 3.995 3.539 0.265 - 3TET N3 110 3.885 3.604 0.196 - 3TET C64 111 3.990 3.579 0.413 - 3TET C65 112 4.506 3.864 -0.158 - 3TET C66 113 4.506 3.818 -0.285 - 3TET H39 114 4.166 3.812 -0.323 - 3TET H40 115 4.178 3.913 -0.110 - 3TET H41 116 4.320 3.904 0.364 - 3TET H42 117 4.386 4.351 0.398 - 3TET H43 118 4.534 4.290 0.410 - 3TET H44 119 4.443 4.291 0.560 - 3TET H45 120 4.491 4.248 0.171 - 3TET H46 121 4.474 4.131 -0.042 - 3TET H47 122 4.472 3.675 0.051 - 3TET H48 123 4.391 3.432 0.053 - 3TET H49 124 4.185 3.378 0.155 - 3TET H50 125 4.109 3.795 0.242 - 3TET H51 126 3.981 3.431 0.254 - 3TET H52 127 3.878 3.703 0.220 - 3TET H53 128 4.084 3.571 0.467 - 3TET H54 129 3.913 3.517 0.460 - 3TET H55 130 3.966 3.686 0.422 - 3TET H56 131 4.596 3.877 -0.098 - 3TET H57 132 4.592 3.784 -0.343 - 4TET C67 133 3.807 3.556 0.093 - 4TET O7 134 3.823 3.441 0.062 - 4TET C68 135 3.717 3.646 0.023 - 4TET C69 136 3.749 3.782 -0.001 - 4TET C70 137 3.659 3.860 -0.075 - 4TET C71 138 3.543 3.813 -0.129 - 4TET C72 139 3.458 3.897 -0.216 - 4TET C73 140 3.428 4.035 -0.196 - 4TET C74 141 3.350 4.104 -0.289 - 4TET C75 142 3.300 4.046 -0.402 - 4TET O8 143 3.222 4.126 -0.485 - 4TET C76 144 3.153 4.063 -0.595 - 4TET C77 145 3.323 3.910 -0.422 - 4TET C78 146 3.404 3.838 -0.334 - 4TET C79 147 3.466 4.105 -0.073 - 4TET C80 148 3.539 4.228 -0.080 - 4TET C81 149 3.587 4.290 0.039 - 4TET C82 150 3.576 4.229 0.163 - 4TET C83 151 3.503 4.113 0.173 - 4TET C84 152 3.448 4.053 0.055 - 4TET C85 153 3.483 4.039 0.308 - 4TET N4 154 3.586 3.931 0.316 - 4TET C86 155 3.341 3.989 0.330 - 4TET C87 156 3.513 3.676 -0.110 - 4TET C88 157 3.600 3.595 -0.041 - 4TET H58 158 3.841 3.823 0.038 - 4TET H59 159 3.687 3.962 -0.097 - 4TET H60 160 3.316 4.207 -0.275 - 4TET H61 161 3.113 4.145 -0.655 - 4TET H62 162 3.070 4.000 -0.560 - 4TET H63 163 3.214 4.005 -0.665 - 4TET H64 164 3.288 3.861 -0.512 - 4TET H65 165 3.428 3.733 -0.348 - 4TET H66 166 3.559 4.265 -0.181 - 4TET H67 167 3.658 4.372 0.028 - 4TET H68 168 3.625 4.267 0.252 - 4TET H69 169 3.405 3.955 0.060 - 4TET H70 170 3.508 4.115 0.382 - 4TET H71 171 3.585 3.860 0.243 - 4TET H72 172 3.319 3.905 0.263 - 4TET H73 173 3.268 4.067 0.307 - 4TET H74 174 3.335 3.951 0.432 - 4TET H75 175 3.416 3.643 -0.148 - 4TET H76 176 3.573 3.490 -0.035 - 5CAP C89 177 3.689 3.136 0.803 - 5CAP O9 178 3.808 3.093 0.726 - 5CAP H77 179 3.645 3.048 0.853 - 5CAP H78 180 3.612 3.179 0.740 - 5CAP H79 181 3.713 3.208 0.881 - 6CAP C90 182 3.840 3.933 0.626 - 6CAP C91 183 3.840 4.059 0.541 - 6CAP C92 184 3.982 4.067 0.472 - 6CAP C93 185 3.827 4.181 0.629 - 6CAP O10 186 3.732 4.062 0.441 - 6CAP C94 187 3.713 3.955 0.356 - 6CAP O11 188 3.786 3.861 0.335 - 6CAP H80 189 3.914 3.933 0.707 - 6CAP H81 190 3.867 3.840 0.574 - 6CAP H82 191 3.743 3.916 0.671 - 6CAP H83 192 4.057 4.105 0.541 - 6CAP H84 193 3.980 4.137 0.387 - 6CAP H85 194 4.010 3.972 0.426 - 6CAP H86 195 3.739 4.174 0.694 - 6CAP H87 196 3.914 4.191 0.693 - 6CAP H88 197 3.818 4.273 0.570 - 4.31797 4.31797 4.31797 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 243800.0 - 197 - 1TET C1 1 3.761 2.860 0.633 - 1TET O1 2 3.691 2.932 0.703 - 1TET C2 3 3.879 2.915 0.570 - 1TET C3 4 3.948 2.836 0.477 - 1TET C4 5 4.053 2.895 0.400 - 1TET C5 6 4.099 3.018 0.420 - 1TET C6 7 4.209 3.071 0.339 - 1TET C7 8 4.208 3.070 0.199 - 1TET C8 9 4.324 3.124 0.128 - 1TET C9 10 4.435 3.171 0.195 - 1TET O2 11 4.534 3.228 0.122 - 1TET C10 12 4.671 3.176 0.137 - 1TET C11 13 4.432 3.170 0.336 - 1TET C12 14 4.323 3.119 0.409 - 1TET C13 15 4.094 3.030 0.113 - 1TET C14 16 4.111 2.939 0.003 - 1TET C15 17 4.008 2.886 -0.067 - 1TET C16 18 3.877 2.932 -0.040 - 1TET C17 19 3.853 3.025 0.060 - 1TET C18 20 3.963 3.071 0.139 - 1TET C19 21 3.708 3.068 0.090 - 1TET N1 22 3.659 3.167 -0.004 - 1TET C20 23 3.683 3.126 0.228 - 1TET C21 24 4.033 3.097 0.519 - 1TET C22 25 3.927 3.048 0.591 - 1TET H1 26 3.929 2.730 0.465 - 1TET H2 27 4.110 2.827 0.337 - 1TET H3 28 4.323 3.128 0.020 - 1TET H4 29 4.731 3.203 0.050 - 1TET H5 30 4.661 3.067 0.144 - 1TET H6 31 4.714 3.205 0.233 - 1TET H7 32 4.515 3.220 0.387 - 1TET H8 33 4.322 3.123 0.518 - 1TET H9 34 4.212 2.908 -0.024 - 1TET H10 35 4.023 2.804 -0.137 - 1TET H11 36 3.789 2.893 -0.088 - 1TET H12 37 3.950 3.130 0.229 - 1TET H13 38 3.648 2.976 0.096 - 1TET H14 39 3.682 3.265 0.008 - 1TET H15 40 3.578 3.159 0.231 - 1TET H16 41 3.744 3.216 0.240 - 1TET H17 42 3.707 3.057 0.309 - 1TET H18 43 4.069 3.194 0.551 - 1TET H19 44 3.882 3.114 0.665 - 2TET C23 45 3.591 3.135 -0.121 - 2TET O3 46 3.549 3.018 -0.137 - 2TET C24 47 3.560 3.229 -0.233 - 2TET C25 48 3.641 3.348 -0.242 - 2TET C26 49 3.630 3.437 -0.346 - 2TET C27 50 3.531 3.413 -0.437 - 2TET C28 51 3.506 3.503 -0.548 - 2TET C29 52 3.605 3.568 -0.632 - 2TET C30 53 3.582 3.655 -0.735 - 2TET C31 54 3.443 3.703 -0.753 - 2TET O4 55 3.403 3.806 -0.836 - 2TET C32 56 3.474 3.818 -0.955 - 2TET C33 57 3.343 3.647 -0.674 - 2TET C34 58 3.372 3.550 -0.576 - 2TET C35 59 3.748 3.524 -0.627 - 2TET C36 60 3.785 3.393 -0.611 - 2TET C37 61 3.920 3.359 -0.614 - 2TET C38 62 4.024 3.443 -0.636 - 2TET C39 63 3.996 3.579 -0.652 - 2TET C40 64 3.857 3.615 -0.652 - 2TET C41 65 4.111 3.675 -0.668 - 2TET N2 66 4.134 3.729 -0.532 - 2TET C42 67 4.092 3.784 -0.765 - 2TET C43 68 3.444 3.301 -0.427 - 2TET C44 69 3.455 3.207 -0.317 - 2TET H20 70 3.720 3.365 -0.170 - 2TET H21 71 3.691 3.527 -0.345 - 2TET H22 72 3.661 3.686 -0.801 - 2TET H23 73 3.495 3.721 -1.001 - 2TET H24 74 3.571 3.865 -0.936 - 2TET H25 75 3.428 3.873 -1.039 - 2TET H26 76 3.239 3.677 -0.683 - 2TET H27 77 3.286 3.509 -0.523 - 2TET H28 78 3.703 3.321 -0.607 - 2TET H29 79 3.938 3.253 -0.598 - 2TET H30 80 4.126 3.404 -0.638 - 2TET H31 81 3.839 3.722 -0.660 - 2TET H32 82 4.200 3.618 -0.697 - 2TET H33 83 4.060 3.720 -0.463 - 2TET H34 84 4.181 3.847 -0.775 - 2TET H35 85 4.010 3.852 -0.740 - 2TET H36 86 4.078 3.738 -0.862 - 2TET H37 87 3.359 3.297 -0.494 - 2TET H38 88 3.376 3.133 -0.305 - 3TET C45 89 4.263 3.763 -0.482 - 3TET O5 90 4.357 3.755 -0.560 - 3TET C46 91 4.290 3.824 -0.348 - 3TET C47 92 4.188 3.809 -0.245 - 3TET C48 93 4.206 3.860 -0.116 - 3TET C49 94 4.328 3.930 -0.090 - 3TET C50 95 4.356 3.983 0.041 - 3TET C51 96 4.335 3.910 0.162 - 3TET C52 97 4.347 3.971 0.285 - 3TET C53 98 4.387 4.110 0.295 - 3TET O6 99 4.407 4.155 0.424 - 3TET C54 100 4.411 4.299 0.434 - 3TET C55 101 4.411 4.183 0.177 - 3TET C56 102 4.386 4.120 0.047 - 3TET C57 103 4.305 3.768 0.157 - 3TET C58 104 4.396 3.673 0.111 - 3TET C59 105 4.369 3.537 0.112 - 3TET C60 106 4.242 3.491 0.153 - 3TET C61 107 4.148 3.585 0.195 - 3TET C62 108 4.176 3.727 0.198 - 3TET C63 109 4.006 3.534 0.241 - 3TET N3 110 3.901 3.616 0.175 - 3TET C64 111 4.006 3.555 0.392 - 3TET C65 112 4.420 3.948 -0.191 - 3TET C66 113 4.405 3.889 -0.315 - 3TET H39 114 4.090 3.766 -0.266 - 3TET H40 115 4.120 3.852 -0.051 - 3TET H41 116 4.338 3.911 0.375 - 3TET H42 117 4.326 4.341 0.380 - 3TET H43 118 4.502 4.347 0.401 - 3TET H44 119 4.392 4.324 0.539 - 3TET H45 120 4.445 4.285 0.176 - 3TET H46 121 4.400 4.175 -0.045 - 3TET H47 122 4.497 3.700 0.079 - 3TET H48 123 4.433 3.464 0.065 - 3TET H49 124 4.217 3.386 0.147 - 3TET H50 125 4.095 3.792 0.229 - 3TET H51 126 4.001 3.426 0.227 - 3TET H52 127 3.901 3.712 0.208 - 3TET H53 128 4.081 3.487 0.433 - 3TET H54 129 3.908 3.520 0.429 - 3TET H55 130 4.026 3.660 0.413 - 3TET H56 131 4.516 3.994 -0.171 - 3TET H57 132 4.482 3.901 -0.390 - 4TET C67 133 3.819 3.574 0.073 - 4TET O7 134 3.802 3.456 0.056 - 4TET C68 135 3.751 3.678 -0.013 - 4TET C69 136 3.813 3.797 -0.039 - 4TET C70 137 3.757 3.893 -0.126 - 4TET C71 138 3.637 3.870 -0.195 - 4TET C72 139 3.568 3.956 -0.285 - 4TET C73 140 3.536 4.093 -0.255 - 4TET C74 141 3.472 4.170 -0.357 - 4TET C75 142 3.450 4.119 -0.486 - 4TET O8 143 3.382 4.204 -0.565 - 4TET C76 144 3.396 4.177 -0.708 - 4TET C77 145 3.488 3.990 -0.515 - 4TET C78 146 3.547 3.908 -0.420 - 4TET C79 147 3.558 4.160 -0.124 - 4TET C80 148 3.607 4.294 -0.121 - 4TET C81 149 3.640 4.359 0.000 - 4TET C82 150 3.637 4.286 0.117 - 4TET C83 151 3.592 4.150 0.121 - 4TET C84 152 3.550 4.092 -0.002 - 4TET C85 153 3.597 4.071 0.247 - 4TET N4 154 3.691 3.957 0.240 - 4TET C86 155 3.455 4.016 0.282 - 4TET C87 156 3.575 3.747 -0.163 - 4TET C88 157 3.635 3.650 -0.077 - 4TET H58 158 3.910 3.820 0.005 - 4TET H59 159 3.799 3.992 -0.138 - 4TET H60 160 3.432 4.264 -0.324 - 4TET H61 161 3.370 4.269 -0.763 - 4TET H62 162 3.333 4.096 -0.742 - 4TET H63 163 3.495 4.147 -0.742 - 4TET H64 164 3.472 3.946 -0.613 - 4TET H65 165 3.573 3.803 -0.434 - 4TET H66 166 3.621 4.355 -0.210 - 4TET H67 167 3.683 4.459 0.005 - 4TET H68 168 3.674 4.333 0.208 - 4TET H69 169 3.507 3.993 -0.002 - 4TET H70 170 3.631 4.136 0.329 - 4TET H71 171 3.701 3.906 0.152 - 4TET H72 172 3.381 4.096 0.294 - 4TET H73 173 3.459 3.962 0.377 - 4TET H74 174 3.419 3.951 0.203 - 4TET H75 175 3.479 3.719 -0.204 - 4TET H76 176 3.583 3.558 -0.054 - 5CAP C89 177 3.632 2.665 0.676 - 5CAP O9 178 3.742 2.727 0.616 - 5CAP H77 179 3.622 2.702 0.779 - 5CAP H78 180 3.645 2.556 0.674 - 5CAP H79 181 3.543 2.689 0.617 - 6CAP C90 182 3.864 3.860 0.607 - 6CAP C91 183 3.905 3.994 0.539 - 6CAP C92 184 4.050 3.986 0.489 - 6CAP C93 185 3.891 4.108 0.630 - 6CAP O10 186 3.813 4.030 0.433 - 6CAP C94 187 3.797 3.946 0.324 - 6CAP O11 188 3.868 3.854 0.300 - 6CAP H80 189 3.859 3.779 0.534 - 6CAP H81 190 3.769 3.869 0.659 - 6CAP H82 191 3.944 3.828 0.675 - 6CAP H83 192 4.077 4.067 0.421 - 6CAP H84 193 4.073 3.889 0.444 - 6CAP H85 194 4.117 3.991 0.575 - 6CAP H86 195 3.945 4.086 0.723 - 6CAP H87 196 3.934 4.197 0.581 - 6CAP H88 197 3.791 4.140 0.656 - 4.32911 4.32911 4.32911 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 245000.0 - 197 - 1TET C1 1 3.769 3.037 0.649 - 1TET O1 2 3.741 3.129 0.719 - 1TET C2 3 3.881 3.055 0.555 - 1TET C3 4 3.920 2.947 0.472 - 1TET C4 5 4.024 2.962 0.385 - 1TET C5 6 4.101 3.082 0.377 - 1TET C6 7 4.215 3.096 0.279 - 1TET C7 8 4.207 3.053 0.145 - 1TET C8 9 4.317 3.068 0.062 - 1TET C9 10 4.434 3.129 0.108 - 1TET O2 11 4.535 3.161 0.019 - 1TET C10 12 4.648 3.239 0.055 - 1TET C11 13 4.442 3.176 0.241 - 1TET C12 14 4.332 3.157 0.327 - 1TET C13 15 4.089 2.989 0.086 - 1TET C14 16 4.093 2.858 0.028 - 1TET C15 17 3.973 2.809 -0.034 - 1TET C16 18 3.857 2.887 -0.032 - 1TET C17 19 3.854 3.010 0.031 - 1TET C18 20 3.973 3.060 0.089 - 1TET C19 21 3.719 3.077 0.058 - 1TET N1 22 3.684 3.184 -0.036 - 1TET C20 23 3.714 3.138 0.199 - 1TET C21 24 4.058 3.194 0.456 - 1TET C22 25 3.946 3.173 0.537 - 1TET H1 26 3.881 2.846 0.481 - 1TET H2 27 4.054 2.879 0.321 - 1TET H3 28 4.304 3.040 -0.041 - 1TET H4 29 4.720 3.183 0.115 - 1TET H5 30 4.611 3.332 0.102 - 1TET H6 31 4.705 3.255 -0.036 - 1TET H7 32 4.533 3.222 0.280 - 1TET H8 33 4.341 3.192 0.430 - 1TET H9 34 4.191 2.812 0.018 - 1TET H10 35 3.982 2.710 -0.078 - 1TET H11 36 3.770 2.850 -0.086 - 1TET H12 37 3.966 3.153 0.145 - 1TET H13 38 3.642 3.000 0.053 - 1TET H14 39 3.721 3.278 -0.020 - 1TET H15 40 3.612 3.175 0.216 - 1TET H16 41 3.780 3.223 0.215 - 1TET H17 42 3.724 3.063 0.277 - 1TET H18 43 4.108 3.290 0.451 - 1TET H19 44 3.927 3.257 0.602 - 2TET C23 45 3.623 3.159 -0.157 - 2TET O3 46 3.593 3.045 -0.195 - 2TET C24 47 3.611 3.269 -0.260 - 2TET C25 48 3.670 3.394 -0.243 - 2TET C26 49 3.670 3.485 -0.351 - 2TET C27 50 3.599 3.461 -0.476 - 2TET C28 51 3.602 3.568 -0.573 - 2TET C29 52 3.718 3.605 -0.650 - 2TET C30 53 3.701 3.710 -0.742 - 2TET C31 54 3.581 3.774 -0.766 - 2TET O4 55 3.558 3.866 -0.865 - 2TET C32 56 3.655 3.877 -0.965 - 2TET C33 57 3.467 3.743 -0.683 - 2TET C34 58 3.484 3.637 -0.592 - 2TET C35 59 3.847 3.537 -0.642 - 2TET C36 60 3.859 3.396 -0.628 - 2TET C37 61 3.987 3.341 -0.625 - 2TET C38 62 4.098 3.419 -0.625 - 2TET C39 63 4.089 3.563 -0.639 - 2TET C40 64 3.963 3.617 -0.645 - 2TET C41 65 4.215 3.649 -0.638 - 2TET N2 66 4.241 3.681 -0.498 - 2TET C42 67 4.190 3.783 -0.713 - 2TET C43 68 3.537 3.334 -0.488 - 2TET C44 69 3.548 3.242 -0.385 - 2TET H20 70 3.715 3.406 -0.146 - 2TET H21 71 3.715 3.581 -0.327 - 2TET H22 72 3.791 3.734 -0.796 - 2TET H23 73 3.735 3.941 -0.926 - 2TET H24 74 3.608 3.933 -1.047 - 2TET H25 75 3.697 3.786 -1.008 - 2TET H26 76 3.368 3.786 -0.699 - 2TET H27 77 3.395 3.611 -0.537 - 2TET H28 78 3.779 3.322 -0.625 - 2TET H29 79 3.995 3.233 -0.623 - 2TET H30 80 4.195 3.370 -0.624 - 2TET H31 81 3.954 3.724 -0.656 - 2TET H32 82 4.295 3.588 -0.681 - 2TET H33 83 4.183 3.640 -0.425 - 2TET H34 84 4.130 3.857 -0.659 - 2TET H35 85 4.134 3.757 -0.804 - 2TET H36 86 4.284 3.830 -0.744 - 2TET H37 87 3.489 3.296 -0.578 - 2TET H38 88 3.505 3.142 -0.398 - 3TET C45 89 4.357 3.739 -0.452 - 3TET O5 90 4.449 3.759 -0.530 - 3TET C46 91 4.370 3.789 -0.316 - 3TET C47 92 4.259 3.781 -0.233 - 3TET C48 93 4.276 3.826 -0.101 - 3TET C49 94 4.397 3.868 -0.048 - 3TET C50 95 4.408 3.906 0.094 - 3TET C51 96 4.346 3.832 0.201 - 3TET C52 97 4.337 3.897 0.327 - 3TET C53 98 4.401 4.020 0.357 - 3TET O6 99 4.386 4.078 0.481 - 3TET C54 100 4.504 4.078 0.556 - 3TET C55 101 4.471 4.079 0.252 - 3TET C56 102 4.471 4.026 0.127 - 3TET C57 103 4.286 3.702 0.180 - 3TET C58 104 4.359 3.596 0.116 - 3TET C59 105 4.300 3.470 0.102 - 3TET C60 106 4.174 3.446 0.152 - 3TET C61 107 4.114 3.545 0.227 - 3TET C62 108 4.169 3.670 0.245 - 3TET C63 109 3.978 3.515 0.283 - 3TET N3 110 3.887 3.598 0.200 - 3TET C64 111 3.957 3.554 0.428 - 3TET C65 112 4.507 3.879 -0.131 - 3TET C66 113 4.492 3.836 -0.264 - 3TET H39 114 4.166 3.739 -0.269 - 3TET H40 115 4.192 3.812 -0.033 - 3TET H41 116 4.293 3.847 0.413 - 3TET H42 117 4.555 3.981 0.560 - 3TET H43 118 4.483 4.100 0.662 - 3TET H44 119 4.570 4.153 0.511 - 3TET H45 120 4.531 4.167 0.275 - 3TET H46 121 4.527 4.089 0.058 - 3TET H47 122 4.461 3.604 0.080 - 3TET H48 123 4.351 3.394 0.043 - 3TET H49 124 4.121 3.351 0.142 - 3TET H50 125 4.119 3.746 0.305 - 3TET H51 126 3.956 3.408 0.280 - 3TET H52 127 3.899 3.699 0.207 - 3TET H53 128 3.950 3.664 0.432 - 3TET H54 129 4.041 3.511 0.485 - 3TET H55 130 3.866 3.506 0.465 - 3TET H56 131 4.604 3.916 -0.099 - 3TET H57 132 4.580 3.839 -0.326 - 4TET C67 133 3.786 3.554 0.116 - 4TET O7 134 3.767 3.434 0.108 - 4TET C68 135 3.687 3.638 0.051 - 4TET C69 136 3.733 3.763 -0.007 - 4TET C70 137 3.645 3.839 -0.081 - 4TET C71 138 3.515 3.795 -0.103 - 4TET C72 139 3.421 3.884 -0.177 - 4TET C73 140 3.390 4.017 -0.149 - 4TET C74 141 3.298 4.087 -0.232 - 4TET C75 142 3.231 4.021 -0.337 - 4TET O8 143 3.136 4.092 -0.398 - 4TET C76 144 3.081 4.049 -0.517 - 4TET C77 145 3.264 3.887 -0.359 - 4TET C78 146 3.361 3.822 -0.287 - 4TET C79 147 3.450 4.090 -0.038 - 4TET C80 148 3.506 4.215 -0.062 - 4TET C81 149 3.551 4.295 0.040 - 4TET C82 150 3.556 4.250 0.174 - 4TET C83 151 3.508 4.118 0.198 - 4TET C84 152 3.448 4.044 0.099 - 4TET C85 153 3.520 4.059 0.335 - 4TET N4 154 3.623 3.959 0.345 - 4TET C86 155 3.389 3.997 0.380 - 4TET C87 156 3.471 3.672 -0.047 - 4TET C88 157 3.558 3.596 0.031 - 4TET H58 158 3.833 3.803 0.008 - 4TET H59 159 3.677 3.934 -0.123 - 4TET H60 160 3.280 4.191 -0.208 - 4TET H61 161 2.985 3.999 -0.502 - 4TET H62 162 3.143 3.973 -0.564 - 4TET H63 163 3.065 4.136 -0.581 - 4TET H64 164 3.216 3.825 -0.433 - 4TET H65 165 3.392 3.722 -0.320 - 4TET H66 166 3.509 4.248 -0.166 - 4TET H67 167 3.602 4.387 0.015 - 4TET H68 168 3.590 4.324 0.247 - 4TET H69 169 3.403 3.946 0.111 - 4TET H70 170 3.543 4.144 0.401 - 4TET H71 171 3.593 3.863 0.327 - 4TET H72 172 3.381 3.992 0.489 - 4TET H73 173 3.360 3.908 0.324 - 4TET H74 174 3.310 4.067 0.350 - 4TET H75 175 3.366 3.643 -0.054 - 4TET H76 176 3.524 3.502 0.074 - 5CAP C89 177 3.592 2.911 0.729 - 5CAP O9 178 3.714 2.913 0.659 - 5CAP H77 179 3.542 2.816 0.708 - 5CAP H78 180 3.522 2.989 0.695 - 5CAP H79 181 3.613 2.933 0.835 - 6CAP C90 182 4.038 4.113 0.361 - 6CAP C91 183 3.937 4.123 0.245 - 6CAP C92 184 3.992 4.035 0.128 - 6CAP C93 185 3.931 4.269 0.196 - 6CAP O10 186 3.807 4.098 0.297 - 6CAP C94 187 3.756 3.975 0.307 - 6CAP O11 188 3.817 3.871 0.306 - 6CAP H80 189 4.142 4.121 0.331 - 6CAP H81 190 4.022 4.013 0.403 - 6CAP H82 191 4.008 4.178 0.445 - 6CAP H83 192 3.918 4.041 0.047 - 6CAP H84 193 4.015 3.934 0.165 - 6CAP H85 194 4.088 4.068 0.088 - 6CAP H86 195 4.033 4.307 0.184 - 6CAP H87 196 3.883 4.272 0.097 - 6CAP H88 197 3.874 4.331 0.266 - 4.32350 4.32350 4.32350 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 245800.0 - 197 - 1TET C1 1 4.076 3.036 0.841 - 1TET O1 2 3.966 3.070 0.878 - 1TET C2 3 4.118 3.057 0.699 - 1TET C3 4 4.238 3.005 0.650 - 1TET C4 5 4.265 3.017 0.514 - 1TET C5 6 4.178 3.067 0.419 - 1TET C6 7 4.216 3.075 0.276 - 1TET C7 8 4.123 3.061 0.166 - 1TET C8 9 4.171 3.087 0.035 - 1TET C9 10 4.304 3.117 0.004 - 1TET O2 11 4.325 3.128 -0.129 - 1TET C10 12 4.446 3.185 -0.168 - 1TET C11 13 4.391 3.128 0.111 - 1TET C12 14 4.349 3.114 0.245 - 1TET C13 15 3.989 3.014 0.185 - 1TET C14 16 3.970 2.897 0.255 - 1TET C15 17 3.838 2.838 0.257 - 1TET C16 18 3.733 2.906 0.193 - 1TET C17 19 3.749 3.029 0.132 - 1TET C18 20 3.878 3.085 0.125 - 1TET C19 21 3.631 3.094 0.067 - 1TET N1 22 3.658 3.171 -0.055 - 1TET C20 23 3.566 3.190 0.165 - 1TET C21 24 4.061 3.117 0.467 - 1TET C22 25 4.033 3.116 0.605 - 1TET H1 26 4.293 2.944 0.719 - 1TET H2 27 4.362 2.978 0.481 - 1TET H3 28 4.107 3.078 -0.053 - 1TET H4 29 4.435 3.228 -0.268 - 1TET H5 30 4.528 3.113 -0.165 - 1TET H6 31 4.476 3.271 -0.108 - 1TET H7 32 4.496 3.150 0.088 - 1TET H8 33 4.422 3.142 0.320 - 1TET H9 34 4.054 2.838 0.292 - 1TET H10 35 3.810 2.746 0.306 - 1TET H11 36 3.634 2.864 0.211 - 1TET H12 37 3.887 3.182 0.076 - 1TET H13 38 3.561 3.014 0.045 - 1TET H14 39 3.716 3.255 -0.049 - 1TET H15 40 3.490 3.249 0.113 - 1TET H16 41 3.640 3.256 0.210 - 1TET H17 42 3.515 3.146 0.252 - 1TET H18 43 3.993 3.160 0.395 - 1TET H19 44 3.934 3.154 0.631 - 2TET C23 45 3.591 3.149 -0.175 - 2TET O3 46 3.530 3.039 -0.189 - 2TET C24 47 3.594 3.243 -0.281 - 2TET C25 48 3.694 3.344 -0.289 - 2TET C26 49 3.689 3.439 -0.387 - 2TET C27 50 3.599 3.434 -0.487 - 2TET C28 51 3.600 3.530 -0.605 - 2TET C29 52 3.717 3.563 -0.671 - 2TET C30 53 3.709 3.673 -0.758 - 2TET C31 54 3.590 3.739 -0.792 - 2TET O4 55 3.601 3.835 -0.891 - 2TET C32 56 3.481 3.876 -0.959 - 2TET C33 57 3.474 3.693 -0.733 - 2TET C34 58 3.481 3.596 -0.635 - 2TET C35 59 3.848 3.493 -0.665 - 2TET C36 60 3.868 3.353 -0.652 - 2TET C37 61 3.998 3.305 -0.646 - 2TET C38 62 4.111 3.388 -0.648 - 2TET C39 63 4.092 3.525 -0.655 - 2TET C40 64 3.958 3.577 -0.653 - 2TET C41 65 4.215 3.618 -0.663 - 2TET N2 66 4.223 3.695 -0.539 - 2TET C42 67 4.211 3.721 -0.778 - 2TET C43 68 3.505 3.331 -0.486 - 2TET C44 69 3.489 3.242 -0.381 - 2TET H20 70 3.772 3.339 -0.213 - 2TET H21 71 3.757 3.525 -0.387 - 2TET H22 72 3.799 3.692 -0.816 - 2TET H23 73 3.475 3.808 -1.044 - 2TET H24 74 3.498 3.977 -0.999 - 2TET H25 75 3.389 3.878 -0.902 - 2TET H26 76 3.378 3.738 -0.755 - 2TET H27 77 3.388 3.579 -0.582 - 2TET H28 78 3.780 3.290 -0.650 - 2TET H29 79 4.021 3.199 -0.648 - 2TET H30 80 4.211 3.346 -0.651 - 2TET H31 81 3.950 3.685 -0.662 - 2TET H32 82 4.303 3.555 -0.679 - 2TET H33 83 4.138 3.705 -0.483 - 2TET H34 84 4.201 3.670 -0.875 - 2TET H35 85 4.305 3.778 -0.778 - 2TET H36 86 4.123 3.785 -0.770 - 2TET H37 87 3.438 3.324 -0.571 - 2TET H38 88 3.415 3.162 -0.384 - 3TET C45 89 4.334 3.729 -0.469 - 3TET O5 90 4.443 3.701 -0.526 - 3TET C46 91 4.334 3.789 -0.333 - 3TET C47 92 4.218 3.795 -0.257 - 3TET C48 93 4.222 3.838 -0.119 - 3TET C49 94 4.344 3.886 -0.060 - 3TET C50 95 4.359 3.929 0.079 - 3TET C51 96 4.316 3.852 0.192 - 3TET C52 97 4.310 3.910 0.320 - 3TET C53 98 4.353 4.042 0.342 - 3TET O6 99 4.354 4.105 0.463 - 3TET C54 100 4.331 4.027 0.585 - 3TET C55 101 4.400 4.117 0.237 - 3TET C56 102 4.404 4.064 0.107 - 3TET C57 103 4.267 3.712 0.176 - 3TET C58 104 4.353 3.624 0.112 - 3TET C59 105 4.301 3.490 0.086 - 3TET C60 106 4.167 3.456 0.123 - 3TET C61 107 4.093 3.544 0.201 - 3TET C62 108 4.142 3.673 0.219 - 3TET C63 109 3.957 3.498 0.244 - 3TET N3 110 3.860 3.580 0.178 - 3TET C64 111 3.945 3.533 0.394 - 3TET C65 112 4.458 3.898 -0.145 - 3TET C66 113 4.450 3.839 -0.274 - 3TET H39 114 4.121 3.772 -0.301 - 3TET H40 115 4.137 3.833 -0.052 - 3TET H41 116 4.266 3.853 0.402 - 3TET H42 117 4.340 4.081 0.680 - 3TET H43 118 4.419 3.962 0.592 - 3TET H44 119 4.242 3.963 0.578 - 3TET H45 120 4.431 4.219 0.259 - 3TET H46 121 4.440 4.124 0.025 - 3TET H47 122 4.451 3.657 0.081 - 3TET H48 123 4.357 3.421 0.024 - 3TET H49 124 4.139 3.355 0.095 - 3TET H50 125 4.077 3.737 0.279 - 3TET H51 126 3.930 3.393 0.233 - 3TET H52 127 3.854 3.680 0.200 - 3TET H53 128 3.851 3.486 0.428 - 3TET H54 129 3.928 3.638 0.421 - 3TET H55 130 4.033 3.497 0.447 - 3TET H56 131 4.551 3.934 -0.101 - 3TET H57 132 4.545 3.824 -0.324 - 4TET C67 133 3.788 3.540 0.065 - 4TET O7 134 3.795 3.423 0.032 - 4TET C68 135 3.717 3.644 -0.017 - 4TET C69 136 3.769 3.774 -0.020 - 4TET C70 137 3.715 3.872 -0.103 - 4TET C71 138 3.600 3.840 -0.181 - 4TET C72 139 3.542 3.933 -0.276 - 4TET C73 140 3.504 4.063 -0.240 - 4TET C74 141 3.457 4.156 -0.343 - 4TET C75 142 3.446 4.114 -0.476 - 4TET O8 143 3.399 4.186 -0.583 - 4TET C76 144 3.323 4.301 -0.550 - 4TET C77 145 3.482 3.980 -0.509 - 4TET C78 146 3.528 3.889 -0.410 - 4TET C79 147 3.522 4.125 -0.110 - 4TET C80 148 3.582 4.252 -0.098 - 4TET C81 149 3.613 4.307 0.026 - 4TET C82 150 3.568 4.243 0.139 - 4TET C83 151 3.507 4.119 0.133 - 4TET C84 152 3.490 4.058 0.007 - 4TET C85 153 3.464 4.030 0.248 - 4TET N4 154 3.543 3.910 0.251 - 4TET C86 155 3.308 3.991 0.242 - 4TET C87 156 3.548 3.709 -0.180 - 4TET C88 157 3.608 3.615 -0.095 - 4TET H58 158 3.857 3.797 0.040 - 4TET H59 159 3.762 3.969 -0.114 - 4TET H60 160 3.434 4.257 -0.313 - 4TET H61 161 3.253 4.284 -0.467 - 4TET H62 162 3.275 4.330 -0.645 - 4TET H63 163 3.388 4.385 -0.526 - 4TET H64 164 3.475 3.953 -0.613 - 4TET H65 165 3.547 3.785 -0.435 - 4TET H66 166 3.612 4.317 -0.180 - 4TET H67 167 3.656 4.405 0.041 - 4TET H68 168 3.586 4.288 0.236 - 4TET H69 169 3.446 3.959 0.005 - 4TET H70 170 3.479 4.087 0.340 - 4TET H71 171 3.548 3.853 0.167 - 4TET H72 172 3.273 3.943 0.333 - 4TET H73 173 3.287 3.920 0.160 - 4TET H74 174 3.249 4.081 0.222 - 4TET H75 175 3.465 3.686 -0.247 - 4TET H76 176 3.562 3.517 -0.096 - 5CAP C89 177 4.130 2.953 1.057 - 5CAP O9 178 4.172 2.976 0.922 - 5CAP H77 179 4.034 2.902 1.064 - 5CAP H78 180 4.117 3.051 1.105 - 5CAP H79 181 4.206 2.895 1.108 - 6CAP C90 182 3.922 3.944 0.475 - 6CAP C91 183 3.841 4.054 0.407 - 6CAP C92 184 3.907 4.084 0.273 - 6CAP C93 185 3.836 4.183 0.494 - 6CAP O10 186 3.703 4.023 0.391 - 6CAP C94 187 3.666 3.922 0.311 - 6CAP O11 188 3.731 3.821 0.283 - 6CAP H80 189 3.942 3.870 0.397 - 6CAP H81 190 3.866 3.896 0.556 - 6CAP H82 191 4.016 3.988 0.508 - 6CAP H83 192 3.905 3.999 0.205 - 6CAP H84 193 4.012 4.109 0.294 - 6CAP H85 194 3.859 4.168 0.224 - 6CAP H86 195 3.777 4.266 0.452 - 6CAP H87 196 3.789 4.157 0.589 - 6CAP H88 197 3.940 4.208 0.513 - 4.32453 4.32453 4.32453 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246600.0 - 197 - 1TET C1 1 4.428 2.941 0.665 - 1TET O1 2 4.389 3.049 0.708 - 1TET C2 3 4.342 2.868 0.562 - 1TET C3 4 4.395 2.752 0.496 - 1TET C4 5 4.318 2.687 0.399 - 1TET C5 6 4.190 2.731 0.360 - 1TET C6 7 4.109 2.653 0.259 - 1TET C7 8 4.038 2.718 0.155 - 1TET C8 9 3.967 2.636 0.065 - 1TET C9 10 3.961 2.499 0.076 - 1TET O2 11 3.897 2.434 -0.021 - 1TET C10 12 3.840 2.305 0.010 - 1TET C11 13 4.031 2.438 0.184 - 1TET C12 14 4.112 2.515 0.272 - 1TET C13 15 4.047 2.864 0.134 - 1TET C14 16 4.165 2.941 0.129 - 1TET C15 17 4.161 3.079 0.116 - 1TET C16 18 4.027 3.139 0.101 - 1TET C17 19 3.913 3.060 0.100 - 1TET C18 20 3.925 2.928 0.118 - 1TET C19 21 3.772 3.124 0.095 - 1TET N1 22 3.755 3.211 -0.023 - 1TET C20 23 3.739 3.198 0.226 - 1TET C21 24 4.134 2.839 0.426 - 1TET C22 25 4.212 2.912 0.525 - 1TET H1 26 4.492 2.720 0.530 - 1TET H2 27 4.355 2.601 0.344 - 1TET H3 28 3.920 2.689 -0.016 - 1TET H4 29 3.761 2.279 -0.061 - 1TET H5 30 3.802 2.314 0.112 - 1TET H6 31 3.917 2.227 0.007 - 1TET H7 32 4.033 2.331 0.196 - 1TET H8 33 4.176 2.463 0.344 - 1TET H9 34 4.263 2.895 0.139 - 1TET H10 35 4.247 3.145 0.119 - 1TET H11 36 4.015 3.243 0.075 - 1TET H12 37 3.835 2.868 0.120 - 1TET H13 38 3.693 3.048 0.095 - 1TET H14 39 3.765 3.311 -0.004 - 1TET H15 40 3.790 3.295 0.236 - 1TET H16 41 3.766 3.129 0.307 - 1TET H17 42 3.631 3.214 0.230 - 1TET H18 43 4.035 2.878 0.407 - 1TET H19 44 4.174 3.000 0.574 - 2TET C23 45 3.708 3.176 -0.150 - 2TET O3 46 3.675 3.057 -0.168 - 2TET C24 47 3.697 3.283 -0.257 - 2TET C25 48 3.760 3.408 -0.245 - 2TET C26 49 3.742 3.505 -0.345 - 2TET C27 50 3.658 3.474 -0.455 - 2TET C28 51 3.653 3.565 -0.569 - 2TET C29 52 3.764 3.607 -0.642 - 2TET C30 53 3.745 3.700 -0.745 - 2TET C31 54 3.616 3.741 -0.786 - 2TET O4 55 3.588 3.817 -0.894 - 2TET C32 56 3.693 3.851 -0.987 - 2TET C33 57 3.509 3.687 -0.716 - 2TET C34 58 3.526 3.607 -0.603 - 2TET C35 59 3.899 3.552 -0.619 - 2TET C36 60 3.927 3.418 -0.599 - 2TET C37 61 4.060 3.371 -0.585 - 2TET C38 62 4.165 3.462 -0.594 - 2TET C39 63 4.137 3.599 -0.594 - 2TET C40 64 4.007 3.640 -0.613 - 2TET C41 65 4.247 3.700 -0.596 - 2TET N2 66 4.240 3.775 -0.473 - 2TET C42 67 4.239 3.793 -0.721 - 2TET C43 68 3.592 3.356 -0.460 - 2TET C44 69 3.616 3.261 -0.366 - 2TET H20 70 3.817 3.435 -0.157 - 2TET H21 71 3.806 3.593 -0.346 - 2TET H22 72 3.830 3.732 -0.806 - 2TET H23 73 3.755 3.762 -1.003 - 2TET H24 74 3.757 3.931 -0.952 - 2TET H25 75 3.644 3.882 -1.081 - 2TET H26 76 3.407 3.709 -0.748 - 2TET H27 77 3.437 3.579 -0.547 - 2TET H28 78 3.852 3.339 -0.595 - 2TET H29 79 4.073 3.265 -0.570 - 2TET H30 80 4.266 3.425 -0.586 - 2TET H31 81 3.984 3.746 -0.618 - 2TET H32 82 4.346 3.654 -0.595 - 2TET H33 83 4.159 3.763 -0.412 - 2TET H34 84 4.150 3.856 -0.728 - 2TET H35 85 4.253 3.721 -0.802 - 2TET H36 86 4.325 3.860 -0.716 - 2TET H37 87 3.522 3.342 -0.543 - 2TET H38 88 3.569 3.163 -0.370 - 3TET C45 89 4.342 3.860 -0.433 - 3TET O5 90 4.447 3.865 -0.492 - 3TET C46 91 4.326 3.934 -0.300 - 3TET C47 92 4.439 3.983 -0.227 - 3TET C48 93 4.426 4.028 -0.094 - 3TET C49 94 4.303 4.038 -0.030 - 3TET C50 95 4.294 4.082 0.114 - 3TET C51 96 4.247 4.005 0.222 - 3TET C52 97 4.228 4.073 0.345 - 3TET C53 98 4.266 4.204 0.370 - 3TET O6 99 4.243 4.246 0.495 - 3TET C54 100 4.261 4.380 0.531 - 3TET C55 101 4.328 4.276 0.267 - 3TET C56 102 4.349 4.212 0.142 - 3TET C57 103 4.199 3.872 0.204 - 3TET C58 104 4.291 3.785 0.134 - 3TET C59 105 4.261 3.651 0.125 - 3TET C60 106 4.142 3.596 0.175 - 3TET C61 107 4.052 3.677 0.241 - 3TET C62 108 4.078 3.813 0.260 - 3TET C63 109 3.925 3.612 0.294 - 3TET N3 110 3.815 3.664 0.209 - 3TET C64 111 3.888 3.651 0.439 - 3TET C65 112 4.193 3.985 -0.095 - 3TET C66 113 4.204 3.936 -0.229 - 3TET H39 114 4.537 3.981 -0.274 - 3TET H40 115 4.512 4.067 -0.041 - 3TET H41 116 4.191 4.027 0.437 - 3TET H42 117 4.364 4.407 0.555 - 3TET H43 118 4.201 4.399 0.621 - 3TET H44 119 4.217 4.447 0.456 - 3TET H45 120 4.369 4.376 0.280 - 3TET H46 121 4.391 4.274 0.065 - 3TET H47 122 4.388 3.810 0.094 - 3TET H48 123 4.339 3.591 0.077 - 3TET H49 124 4.117 3.491 0.167 - 3TET H50 125 4.010 3.879 0.313 - 3TET H51 126 3.935 3.503 0.293 - 3TET H52 127 3.791 3.762 0.223 - 3TET H53 128 3.892 3.758 0.459 - 3TET H54 129 3.957 3.606 0.511 - 3TET H55 130 3.782 3.627 0.452 - 3TET H56 131 4.099 3.993 -0.041 - 3TET H57 132 4.109 3.898 -0.264 - 4TET C67 133 3.770 3.604 0.095 - 4TET O7 134 3.799 3.489 0.069 - 4TET C68 135 3.686 3.692 0.005 - 4TET C69 136 3.587 3.640 -0.070 - 4TET C70 137 3.521 3.724 -0.164 - 4TET C71 138 3.541 3.866 -0.173 - 4TET C72 139 3.468 3.947 -0.275 - 4TET C73 140 3.427 4.079 -0.262 - 4TET C74 141 3.373 4.145 -0.377 - 4TET C75 142 3.345 4.083 -0.502 - 4TET O8 143 3.278 4.156 -0.596 - 4TET C76 144 3.266 4.094 -0.725 - 4TET C77 145 3.384 3.948 -0.510 - 4TET C78 146 3.443 3.883 -0.403 - 4TET C79 147 3.430 4.148 -0.133 - 4TET C80 148 3.488 4.278 -0.132 - 4TET C81 149 3.508 4.351 -0.016 - 4TET C82 150 3.480 4.295 0.106 - 4TET C83 151 3.421 4.171 0.112 - 4TET C84 152 3.406 4.097 -0.005 - 4TET C85 153 3.403 4.103 0.240 - 4TET N4 154 3.509 4.013 0.251 - 4TET C86 155 3.270 4.036 0.248 - 4TET C87 156 3.646 3.918 -0.093 - 4TET C88 157 3.715 3.831 -0.005 - 4TET H58 158 3.554 3.536 -0.071 - 4TET H59 159 3.440 3.679 -0.219 - 4TET H60 160 3.345 4.250 -0.369 - 4TET H61 161 3.358 4.056 -0.770 - 4TET H62 162 3.246 4.171 -0.801 - 4TET H63 163 3.188 4.018 -0.733 - 4TET H64 164 3.369 3.891 -0.602 - 4TET H65 165 3.476 3.780 -0.416 - 4TET H66 166 3.526 4.319 -0.225 - 4TET H67 167 3.565 4.444 -0.018 - 4TET H68 168 3.499 4.353 0.196 - 4TET H69 169 3.381 3.991 -0.003 - 4TET H70 170 3.417 4.174 0.324 - 4TET H71 171 3.511 3.925 0.199 - 4TET H72 172 3.195 4.116 0.246 - 4TET H73 173 3.254 3.979 0.340 - 4TET H74 174 3.255 3.963 0.168 - 4TET H75 175 3.669 4.023 -0.099 - 4TET H76 176 3.799 3.867 0.052 - 5CAP C89 177 4.622 2.957 0.793 - 5CAP O9 178 4.558 2.899 0.680 - 5CAP H77 179 4.645 3.060 0.764 - 5CAP H78 180 4.720 2.919 0.825 - 5CAP H79 181 4.559 2.938 0.879 - 6CAP C90 182 3.861 4.086 0.511 - 6CAP C91 183 3.788 4.173 0.410 - 6CAP C92 184 3.884 4.179 0.293 - 6CAP C93 185 3.781 4.317 0.466 - 6CAP O10 186 3.653 4.144 0.380 - 6CAP C94 187 3.627 4.030 0.312 - 6CAP O11 188 3.704 3.938 0.293 - 6CAP H80 189 3.800 4.075 0.602 - 6CAP H81 190 3.952 4.140 0.538 - 6CAP H82 191 3.879 3.986 0.475 - 6CAP H83 192 3.842 4.242 0.215 - 6CAP H84 193 3.908 4.085 0.242 - 6CAP H85 194 3.977 4.231 0.320 - 6CAP H86 195 3.746 4.383 0.386 - 6CAP H87 196 3.709 4.315 0.549 - 6CAP H88 197 3.881 4.355 0.490 - 4.33049 4.33049 4.33049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246800.0 - 197 - 1TET C1 1 3.814 3.070 0.686 - 1TET O1 2 3.777 2.960 0.728 - 1TET C2 3 3.909 3.072 0.568 - 1TET C3 4 3.975 3.194 0.526 - 1TET C4 5 4.076 3.198 0.437 - 1TET C5 6 4.109 3.080 0.364 - 1TET C6 7 4.210 3.089 0.252 - 1TET C7 8 4.186 3.025 0.128 - 1TET C8 9 4.283 3.027 0.029 - 1TET C9 10 4.410 3.086 0.051 - 1TET O2 11 4.506 3.093 -0.048 - 1TET C10 12 4.504 3.020 -0.176 - 1TET C11 13 4.434 3.147 0.176 - 1TET C12 14 4.337 3.152 0.274 - 1TET C13 15 4.052 2.979 0.092 - 1TET C14 16 4.037 2.845 0.051 - 1TET C15 17 3.911 2.799 0.016 - 1TET C16 18 3.796 2.876 0.038 - 1TET C17 19 3.805 3.006 0.080 - 1TET C18 20 3.934 3.061 0.105 - 1TET C19 21 3.687 3.097 0.087 - 1TET N1 22 3.681 3.197 -0.023 - 1TET C20 23 3.676 3.165 0.223 - 1TET C21 24 4.034 2.959 0.395 - 1TET C22 25 3.942 2.958 0.495 - 1TET H1 26 3.942 3.284 0.576 - 1TET H2 27 4.144 3.283 0.425 - 1TET H3 28 4.265 2.974 -0.065 - 1TET H4 29 4.518 2.916 -0.148 - 1TET H5 30 4.595 3.050 -0.229 - 1TET H6 31 4.408 3.029 -0.227 - 1TET H7 32 4.529 3.196 0.196 - 1TET H8 33 4.357 3.184 0.375 - 1TET H9 34 4.121 2.777 0.049 - 1TET H10 35 3.903 2.696 -0.016 - 1TET H11 36 3.702 2.825 0.017 - 1TET H12 37 3.948 3.166 0.123 - 1TET H13 38 3.601 3.031 0.074 - 1TET H14 39 3.726 3.287 -0.007 - 1TET H15 40 3.681 3.089 0.302 - 1TET H16 41 3.580 3.218 0.226 - 1TET H17 42 3.755 3.240 0.234 - 1TET H18 43 4.056 2.872 0.333 - 1TET H19 44 3.899 2.864 0.528 - 2TET C23 45 3.638 3.159 -0.147 - 2TET O3 46 3.596 3.047 -0.166 - 2TET C24 47 3.649 3.251 -0.263 - 2TET C25 48 3.725 3.371 -0.263 - 2TET C26 49 3.726 3.458 -0.363 - 2TET C27 50 3.657 3.427 -0.481 - 2TET C28 51 3.637 3.522 -0.587 - 2TET C29 52 3.745 3.573 -0.661 - 2TET C30 53 3.717 3.664 -0.768 - 2TET C31 54 3.576 3.703 -0.788 - 2TET O4 55 3.553 3.797 -0.888 - 2TET C32 56 3.457 3.760 -0.989 - 2TET C33 57 3.472 3.649 -0.715 - 2TET C34 58 3.499 3.551 -0.621 - 2TET C35 59 3.888 3.536 -0.645 - 2TET C36 60 3.922 3.405 -0.647 - 2TET C37 61 4.057 3.371 -0.623 - 2TET C38 62 4.154 3.470 -0.626 - 2TET C39 63 4.123 3.605 -0.636 - 2TET C40 64 3.988 3.637 -0.638 - 2TET C41 65 4.233 3.712 -0.633 - 2TET N2 66 4.260 3.754 -0.500 - 2TET C42 67 4.201 3.834 -0.720 - 2TET C43 68 3.590 3.305 -0.493 - 2TET C44 69 3.591 3.212 -0.389 - 2TET H20 70 3.784 3.402 -0.177 - 2TET H21 71 3.765 3.558 -0.348 - 2TET H22 72 3.801 3.709 -0.817 - 2TET H23 73 3.454 3.652 -1.007 - 2TET H24 74 3.482 3.808 -1.083 - 2TET H25 75 3.359 3.793 -0.952 - 2TET H26 76 3.367 3.671 -0.726 - 2TET H27 77 3.414 3.514 -0.566 - 2TET H28 78 3.846 3.328 -0.658 - 2TET H29 79 4.088 3.267 -0.611 - 2TET H30 80 4.251 3.422 -0.619 - 2TET H31 81 3.961 3.742 -0.640 - 2TET H32 82 4.325 3.670 -0.676 - 2TET H33 83 4.187 3.738 -0.430 - 2TET H34 84 4.122 3.896 -0.675 - 2TET H35 85 4.173 3.788 -0.814 - 2TET H36 86 4.297 3.886 -0.732 - 2TET H37 87 3.541 3.280 -0.586 - 2TET H38 88 3.542 3.116 -0.399 - 3TET C45 89 4.382 3.774 -0.441 - 3TET O5 90 4.483 3.753 -0.513 - 3TET C46 91 4.397 3.814 -0.296 - 3TET C47 92 4.282 3.840 -0.221 - 3TET C48 93 4.287 3.874 -0.084 - 3TET C49 94 4.409 3.893 -0.024 - 3TET C50 95 4.420 3.938 0.116 - 3TET C51 96 4.364 3.861 0.223 - 3TET C52 97 4.358 3.919 0.347 - 3TET C53 98 4.396 4.056 0.370 - 3TET O6 99 4.380 4.095 0.500 - 3TET C54 100 4.406 4.230 0.530 - 3TET C55 101 4.444 4.132 0.259 - 3TET C56 102 4.467 4.070 0.137 - 3TET C57 103 4.311 3.726 0.201 - 3TET C58 104 4.385 3.622 0.129 - 3TET C59 105 4.341 3.488 0.115 - 3TET C60 106 4.216 3.458 0.172 - 3TET C61 107 4.135 3.559 0.228 - 3TET C62 108 4.188 3.683 0.248 - 3TET C63 109 3.991 3.524 0.262 - 3TET N3 110 3.896 3.603 0.185 - 3TET C64 111 3.964 3.554 0.406 - 3TET C65 112 4.523 3.873 -0.096 - 3TET C66 113 4.515 3.833 -0.235 - 3TET H39 114 4.179 3.830 -0.253 - 3TET H40 115 4.195 3.888 -0.027 - 3TET H41 116 4.309 3.863 0.427 - 3TET H42 117 4.327 4.294 0.493 - 3TET H43 118 4.504 4.263 0.492 - 3TET H44 119 4.408 4.239 0.639 - 3TET H45 120 4.461 4.238 0.272 - 3TET H46 121 4.504 4.126 0.053 - 3TET H47 122 4.483 3.653 0.096 - 3TET H48 123 4.410 3.420 0.068 - 3TET H49 124 4.185 3.353 0.169 - 3TET H50 125 4.120 3.757 0.289 - 3TET H51 126 3.969 3.419 0.243 - 3TET H52 127 3.888 3.702 0.209 - 3TET H53 128 3.862 3.530 0.438 - 3TET H54 129 3.972 3.662 0.424 - 3TET H55 130 4.030 3.492 0.466 - 3TET H56 131 4.621 3.887 -0.052 - 3TET H57 132 4.613 3.820 -0.281 - 4TET C67 133 3.803 3.547 0.101 - 4TET O7 134 3.810 3.428 0.077 - 4TET C68 135 3.715 3.632 0.022 - 4TET C69 136 3.734 3.768 -0.016 - 4TET C70 137 3.646 3.833 -0.093 - 4TET C71 138 3.529 3.780 -0.146 - 4TET C72 139 3.428 3.867 -0.226 - 4TET C73 140 3.397 4.004 -0.205 - 4TET C74 141 3.299 4.066 -0.286 - 4TET C75 142 3.231 3.998 -0.381 - 4TET O8 143 3.146 4.074 -0.463 - 4TET C76 144 3.052 4.000 -0.533 - 4TET C77 145 3.264 3.861 -0.407 - 4TET C78 146 3.369 3.806 -0.337 - 4TET C79 147 3.463 4.083 -0.098 - 4TET C80 148 3.529 4.210 -0.118 - 4TET C81 149 3.588 4.281 -0.014 - 4TET C82 150 3.585 4.232 0.114 - 4TET C83 151 3.520 4.110 0.143 - 4TET C84 152 3.464 4.033 0.038 - 4TET C85 153 3.529 4.055 0.287 - 4TET N4 154 3.625 3.947 0.295 - 4TET C86 155 3.404 3.987 0.334 - 4TET C87 156 3.504 3.644 -0.114 - 4TET C88 157 3.596 3.574 -0.034 - 4TET H58 158 3.818 3.827 0.020 - 4TET H59 159 3.679 3.934 -0.114 - 4TET H60 160 3.275 4.172 -0.282 - 4TET H61 161 2.968 4.067 -0.554 - 4TET H62 162 3.009 3.921 -0.471 - 4TET H63 163 3.091 3.961 -0.627 - 4TET H64 164 3.219 3.801 -0.485 - 4TET H65 165 3.398 3.706 -0.370 - 4TET H66 166 3.540 4.245 -0.220 - 4TET H67 167 3.638 4.375 -0.029 - 4TET H68 168 3.632 4.291 0.191 - 4TET H69 169 3.410 3.942 0.061 - 4TET H70 170 3.557 4.134 0.357 - 4TET H71 171 3.600 3.860 0.250 - 4TET H72 172 3.408 3.968 0.442 - 4TET H73 173 3.387 3.890 0.286 - 4TET H74 174 3.318 4.051 0.312 - 4TET H75 175 3.415 3.588 -0.140 - 4TET H76 176 3.573 3.470 -0.019 - 5CAP C89 177 3.659 3.195 0.811 - 5CAP O9 178 3.772 3.197 0.733 - 5CAP H77 179 3.667 3.125 0.895 - 5CAP H78 180 3.582 3.158 0.743 - 5CAP H79 181 3.631 3.292 0.852 - 6CAP C90 182 4.026 4.114 0.272 - 6CAP C91 183 3.938 4.104 0.406 - 6CAP C92 184 3.938 4.237 0.476 - 6CAP C93 185 4.006 4.003 0.511 - 6CAP O10 186 3.801 4.073 0.384 - 6CAP C94 187 3.762 3.964 0.316 - 6CAP O11 188 3.829 3.864 0.294 - 6CAP H80 189 4.128 4.139 0.304 - 6CAP H81 190 3.989 4.197 0.212 - 6CAP H82 191 4.028 4.028 0.206 - 6CAP H83 192 3.925 4.315 0.401 - 6CAP H84 193 4.034 4.251 0.528 - 6CAP H85 194 3.855 4.244 0.548 - 6CAP H86 195 4.080 4.060 0.567 - 6CAP H87 196 3.931 3.970 0.583 - 6CAP H88 197 4.051 3.916 0.460 - 4.31237 4.31237 4.31237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 247400.0 - 197 - 1TET C1 1 4.091 2.451 0.659 - 1TET O1 2 4.099 2.501 0.773 - 1TET C2 3 4.112 2.535 0.541 - 1TET C3 4 4.140 2.483 0.413 - 1TET C4 5 4.163 2.567 0.305 - 1TET C5 6 4.150 2.706 0.315 - 1TET C6 7 4.192 2.794 0.205 - 1TET C7 8 4.110 2.889 0.141 - 1TET C8 9 4.165 2.973 0.036 - 1TET C9 10 4.296 2.958 -0.011 - 1TET O2 11 4.353 3.034 -0.112 - 1TET C10 12 4.291 3.160 -0.140 - 1TET C11 13 4.376 2.862 0.053 - 1TET C12 14 4.320 2.782 0.158 - 1TET C13 15 3.968 2.910 0.172 - 1TET C14 16 3.887 2.801 0.189 - 1TET C15 17 3.756 2.821 0.208 - 1TET C16 18 3.696 2.944 0.216 - 1TET C17 19 3.774 3.064 0.199 - 1TET C18 20 3.912 3.042 0.177 - 1TET C19 21 3.707 3.200 0.218 - 1TET N1 22 3.698 3.267 0.090 - 1TET C20 23 3.790 3.287 0.315 - 1TET C21 24 4.121 2.758 0.440 - 1TET C22 25 4.108 2.673 0.552 - 1TET H1 26 4.149 2.375 0.398 - 1TET H2 27 4.191 2.531 0.206 - 1TET H3 28 4.098 3.045 -0.008 - 1TET H4 29 4.194 3.142 -0.187 - 1TET H5 30 4.343 3.218 -0.217 - 1TET H6 31 4.275 3.218 -0.047 - 1TET H7 32 4.478 2.846 0.018 - 1TET H8 33 4.378 2.702 0.203 - 1TET H9 34 3.933 2.704 0.181 - 1TET H10 35 3.701 2.728 0.221 - 1TET H11 36 3.590 2.951 0.237 - 1TET H12 37 3.970 3.133 0.160 - 1TET H13 38 3.606 3.192 0.260 - 1TET H14 39 3.746 3.356 0.083 - 1TET H15 40 3.829 3.231 0.400 - 1TET H16 41 3.728 3.368 0.355 - 1TET H17 42 3.874 3.335 0.265 - 1TET H18 43 4.114 2.865 0.463 - 1TET H19 44 4.083 2.717 0.648 - 2TET C23 45 3.609 3.236 -0.006 - 2TET O3 46 3.537 3.139 0.006 - 2TET C24 47 3.612 3.309 -0.133 - 2TET C25 48 3.713 3.398 -0.167 - 2TET C26 49 3.704 3.467 -0.294 - 2TET C27 50 3.603 3.447 -0.390 - 2TET C28 51 3.595 3.515 -0.525 - 2TET C29 52 3.702 3.521 -0.611 - 2TET C30 53 3.671 3.572 -0.740 - 2TET C31 54 3.544 3.611 -0.778 - 2TET O4 55 3.528 3.646 -0.909 - 2TET C32 56 3.404 3.706 -0.955 - 2TET C33 57 3.438 3.616 -0.684 - 2TET C34 58 3.464 3.561 -0.554 - 2TET C35 59 3.833 3.480 -0.571 - 2TET C36 60 3.862 3.347 -0.533 - 2TET C37 61 3.992 3.301 -0.509 - 2TET C38 62 4.097 3.395 -0.509 - 2TET C39 63 4.069 3.525 -0.541 - 2TET C40 64 3.941 3.571 -0.583 - 2TET C41 65 4.192 3.615 -0.557 - 2TET N2 66 4.207 3.706 -0.441 - 2TET C42 67 4.183 3.716 -0.680 - 2TET C43 68 3.511 3.353 -0.359 - 2TET C44 69 3.512 3.284 -0.233 - 2TET H20 70 3.786 3.420 -0.090 - 2TET H21 71 3.774 3.547 -0.315 - 2TET H22 72 3.752 3.586 -0.812 - 2TET H23 73 3.395 3.808 -0.914 - 2TET H24 74 3.319 3.650 -0.914 - 2TET H25 75 3.393 3.715 -1.064 - 2TET H26 76 3.337 3.648 -0.708 - 2TET H27 77 3.383 3.557 -0.482 - 2TET H28 78 3.776 3.281 -0.534 - 2TET H29 79 4.011 3.195 -0.490 - 2TET H30 80 4.199 3.368 -0.484 - 2TET H31 81 3.925 3.668 -0.629 - 2TET H32 82 4.283 3.555 -0.566 - 2TET H33 83 4.121 3.749 -0.409 - 2TET H34 84 4.152 3.673 -0.775 - 2TET H35 85 4.280 3.765 -0.693 - 2TET H36 86 4.115 3.796 -0.649 - 2TET H37 87 3.433 3.337 -0.431 - 2TET H38 88 3.439 3.205 -0.213 - 3TET C45 89 4.326 3.735 -0.380 - 3TET O5 90 4.428 3.681 -0.423 - 3TET C46 91 4.327 3.825 -0.265 - 3TET C47 92 4.214 3.849 -0.190 - 3TET C48 93 4.224 3.914 -0.075 - 3TET C49 94 4.345 3.973 -0.036 - 3TET C50 95 4.342 4.054 0.084 - 3TET C51 96 4.288 4.004 0.204 - 3TET C52 97 4.279 4.092 0.314 - 3TET C53 98 4.325 4.225 0.308 - 3TET O6 99 4.313 4.302 0.422 - 3TET C54 100 4.359 4.436 0.427 - 3TET C55 101 4.376 4.269 0.187 - 3TET C56 102 4.387 4.187 0.076 - 3TET C57 103 4.249 3.862 0.224 - 3TET C58 104 4.341 3.759 0.194 - 3TET C59 105 4.311 3.624 0.217 - 3TET C60 106 4.182 3.592 0.264 - 3TET C61 107 4.086 3.689 0.289 - 3TET C62 108 4.123 3.826 0.273 - 3TET C63 109 3.943 3.652 0.339 - 3TET N3 110 3.850 3.714 0.246 - 3TET C64 111 3.918 3.708 0.481 - 3TET C65 112 4.453 3.963 -0.120 - 3TET C66 113 4.449 3.892 -0.238 - 3TET H39 114 4.120 3.806 -0.224 - 3TET H40 115 4.135 3.930 -0.016 - 3TET H41 116 4.244 4.059 0.411 - 3TET H42 117 4.328 4.484 0.521 - 3TET H43 118 4.316 4.493 0.344 - 3TET H44 119 4.468 4.436 0.425 - 3TET H45 120 4.410 4.371 0.181 - 3TET H46 121 4.431 4.227 -0.015 - 3TET H47 122 4.437 3.779 0.149 - 3TET H48 123 4.389 3.551 0.196 - 3TET H49 124 4.151 3.493 0.294 - 3TET H50 125 4.049 3.902 0.294 - 3TET H51 126 3.928 3.543 0.340 - 3TET H52 127 3.842 3.816 0.251 - 3TET H53 128 3.814 3.690 0.509 - 3TET H54 129 3.920 3.817 0.479 - 3TET H55 130 3.990 3.674 0.556 - 3TET H56 131 4.543 4.019 -0.095 - 3TET H57 132 4.530 3.888 -0.309 - 4TET C67 133 3.785 3.651 0.141 - 4TET O7 134 3.789 3.531 0.116 - 4TET C68 135 3.709 3.733 0.046 - 4TET C69 136 3.747 3.862 0.004 - 4TET C70 137 3.693 3.923 -0.107 - 4TET C71 138 3.587 3.870 -0.175 - 4TET C72 139 3.521 3.950 -0.282 - 4TET C73 140 3.493 4.092 -0.287 - 4TET C74 141 3.444 4.144 -0.409 - 4TET C75 142 3.406 4.062 -0.517 - 4TET O8 143 3.349 4.115 -0.628 - 4TET C76 144 3.435 4.116 -0.742 - 4TET C77 145 3.432 3.926 -0.515 - 4TET C78 146 3.487 3.871 -0.394 - 4TET C79 147 3.519 4.186 -0.175 - 4TET C80 148 3.575 4.311 -0.202 - 4TET C81 149 3.622 4.387 -0.100 - 4TET C82 150 3.591 4.350 0.034 - 4TET C83 151 3.531 4.230 0.061 - 4TET C84 152 3.493 4.153 -0.041 - 4TET C85 153 3.505 4.195 0.206 - 4TET N4 154 3.592 4.084 0.247 - 4TET C86 155 3.354 4.151 0.218 - 4TET C87 156 3.538 3.745 -0.133 - 4TET C88 157 3.594 3.679 -0.022 - 4TET H58 158 3.831 3.904 0.057 - 4TET H59 159 3.741 4.014 -0.144 - 4TET H60 160 3.425 4.250 -0.425 - 4TET H61 161 3.404 4.034 -0.807 - 4TET H62 162 3.541 4.109 -0.715 - 4TET H63 163 3.421 4.212 -0.793 - 4TET H64 164 3.398 3.863 -0.597 - 4TET H65 165 3.506 3.765 -0.404 - 4TET H66 166 3.607 4.330 -0.304 - 4TET H67 167 3.684 4.474 -0.120 - 4TET H68 168 3.626 4.406 0.120 - 4TET H69 169 3.443 4.058 -0.022 - 4TET H70 170 3.510 4.286 0.267 - 4TET H71 171 3.573 3.996 0.199 - 4TET H72 172 3.290 4.230 0.176 - 4TET H73 173 3.325 4.141 0.322 - 4TET H74 174 3.325 4.054 0.175 - 4TET H75 175 3.462 3.694 -0.191 - 4TET H76 176 3.549 3.584 0.003 - 5CAP C89 177 4.067 2.229 0.749 - 5CAP O9 178 4.080 2.317 0.636 - 5CAP H77 179 4.070 2.127 0.711 - 5CAP H78 180 3.973 2.250 0.802 - 5CAP H79 181 4.140 2.241 0.829 - 6CAP C90 182 3.967 4.195 0.441 - 6CAP C91 183 3.907 4.253 0.311 - 6CAP C92 184 3.981 4.204 0.180 - 6CAP C93 185 3.927 4.406 0.321 - 6CAP O10 186 3.766 4.236 0.306 - 6CAP C94 187 3.723 4.109 0.280 - 6CAP O11 188 3.780 4.004 0.298 - 6CAP H80 189 3.893 4.194 0.520 - 6CAP H81 190 4.056 4.249 0.477 - 6CAP H82 191 3.990 4.089 0.431 - 6CAP H83 192 4.001 4.097 0.172 - 6CAP H84 193 4.080 4.249 0.179 - 6CAP H85 194 3.920 4.237 0.096 - 6CAP H86 195 4.029 4.443 0.304 - 6CAP H87 196 3.862 4.453 0.248 - 6CAP H88 197 3.898 4.446 0.419 - 4.31070 4.31070 4.31070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 249800.0 - 197 - 1TET C1 1 3.691 2.822 0.620 - 1TET O1 2 3.632 2.867 0.722 - 1TET C2 3 3.794 2.905 0.555 - 1TET C3 4 3.884 2.845 0.463 - 1TET C4 5 3.991 2.926 0.411 - 1TET C5 6 4.016 3.055 0.449 - 1TET C6 7 4.141 3.121 0.402 - 1TET C7 8 4.168 3.114 0.262 - 1TET C8 9 4.291 3.175 0.225 - 1TET C9 10 4.373 3.249 0.314 - 1TET O2 11 4.480 3.307 0.252 - 1TET C10 12 4.549 3.400 0.333 - 1TET C11 13 4.339 3.252 0.447 - 1TET C12 14 4.220 3.194 0.490 - 1TET C13 15 4.084 3.060 0.161 - 1TET C14 16 4.128 2.968 0.064 - 1TET C15 17 4.041 2.908 -0.032 - 1TET C16 18 3.911 2.958 -0.038 - 1TET C17 19 3.863 3.047 0.060 - 1TET C18 20 3.953 3.103 0.152 - 1TET C19 21 3.718 3.092 0.042 - 1TET N1 22 3.705 3.181 -0.071 - 1TET C20 23 3.644 3.151 0.158 - 1TET C21 24 3.923 3.114 0.542 - 1TET C22 25 3.813 3.045 0.591 - 1TET H1 26 3.867 2.740 0.441 - 1TET H2 27 4.060 2.873 0.345 - 1TET H3 28 4.320 3.170 0.121 - 1TET H4 29 4.615 3.348 0.403 - 1TET H5 30 4.477 3.470 0.378 - 1TET H6 31 4.617 3.460 0.273 - 1TET H7 32 4.403 3.299 0.520 - 1TET H8 33 4.181 3.205 0.591 - 1TET H9 34 4.233 2.940 0.068 - 1TET H10 35 4.085 2.836 -0.100 - 1TET H11 36 3.840 2.925 -0.113 - 1TET H12 37 3.906 3.169 0.224 - 1TET H13 38 3.662 3.000 0.025 - 1TET H14 39 3.752 3.271 -0.060 - 1TET H15 40 3.690 3.244 0.193 - 1TET H16 41 3.663 3.083 0.242 - 1TET H17 42 3.537 3.162 0.144 - 1TET H18 43 3.939 3.215 0.576 - 1TET H19 44 3.750 3.087 0.667 - 2TET C23 45 3.624 3.170 -0.186 - 2TET O3 46 3.554 3.065 -0.182 - 2TET C24 47 3.622 3.267 -0.295 - 2TET C25 48 3.707 3.376 -0.302 - 2TET C26 49 3.703 3.468 -0.410 - 2TET C27 50 3.612 3.455 -0.511 - 2TET C28 51 3.599 3.552 -0.623 - 2TET C29 52 3.708 3.599 -0.703 - 2TET C30 53 3.686 3.698 -0.801 - 2TET C31 54 3.557 3.748 -0.828 - 2TET O4 55 3.528 3.838 -0.925 - 2TET C32 56 3.639 3.899 -0.992 - 2TET C33 57 3.450 3.697 -0.752 - 2TET C34 58 3.469 3.602 -0.654 - 2TET C35 59 3.848 3.547 -0.695 - 2TET C36 60 3.873 3.417 -0.678 - 2TET C37 61 4.005 3.364 -0.673 - 2TET C38 62 4.109 3.451 -0.694 - 2TET C39 63 4.089 3.587 -0.703 - 2TET C40 64 3.959 3.638 -0.703 - 2TET C41 65 4.209 3.676 -0.712 - 2TET N2 66 4.231 3.735 -0.580 - 2TET C42 67 4.203 3.788 -0.822 - 2TET C43 68 3.512 3.359 -0.499 - 2TET C44 69 3.523 3.264 -0.399 - 2TET H20 70 3.782 3.382 -0.222 - 2TET H21 71 3.765 3.558 -0.411 - 2TET H22 72 3.767 3.735 -0.864 - 2TET H23 73 3.692 3.830 -1.058 - 2TET H24 74 3.707 3.956 -0.928 - 2TET H25 75 3.604 3.967 -1.071 - 2TET H26 76 3.352 3.731 -0.784 - 2TET H27 77 3.384 3.570 -0.595 - 2TET H28 78 3.798 3.340 -0.667 - 2TET H29 79 4.026 3.257 -0.672 - 2TET H30 80 4.209 3.409 -0.704 - 2TET H31 81 3.939 3.745 -0.705 - 2TET H32 82 4.296 3.611 -0.730 - 2TET H33 83 4.149 3.770 -0.530 - 2TET H34 84 4.219 3.764 -0.928 - 2TET H35 85 4.280 3.861 -0.793 - 2TET H36 86 4.109 3.844 -0.820 - 2TET H37 87 3.427 3.358 -0.566 - 2TET H38 88 3.450 3.184 -0.396 - 3TET C45 89 4.348 3.760 -0.518 - 3TET O5 90 4.450 3.727 -0.579 - 3TET C46 91 4.346 3.823 -0.381 - 3TET C47 92 4.242 3.795 -0.292 - 3TET C48 93 4.239 3.848 -0.164 - 3TET C49 94 4.343 3.929 -0.123 - 3TET C50 95 4.351 3.984 0.011 - 3TET C51 96 4.334 3.899 0.123 - 3TET C52 97 4.350 3.956 0.250 - 3TET C53 98 4.398 4.082 0.276 - 3TET O6 99 4.427 4.129 0.400 - 3TET C54 100 4.529 4.227 0.407 - 3TET C55 101 4.409 4.168 0.162 - 3TET C56 102 4.382 4.119 0.035 - 3TET C57 103 4.324 3.758 0.114 - 3TET C58 104 4.404 3.676 0.040 - 3TET C59 105 4.371 3.543 0.005 - 3TET C60 106 4.261 3.484 0.065 - 3TET C61 107 4.181 3.556 0.149 - 3TET C62 108 4.206 3.699 0.162 - 3TET C63 109 4.049 3.495 0.204 - 3TET N3 110 3.932 3.572 0.162 - 3TET C64 111 4.064 3.491 0.355 - 3TET C65 112 4.446 3.969 -0.213 - 3TET C66 113 4.443 3.914 -0.340 - 3TET H39 114 4.164 3.725 -0.324 - 3TET H40 115 4.162 3.813 -0.095 - 3TET H41 116 4.344 3.895 0.340 - 3TET H42 117 4.574 4.234 0.507 - 3TET H43 118 4.495 4.327 0.377 - 3TET H44 119 4.612 4.201 0.342 - 3TET H45 120 4.436 4.273 0.173 - 3TET H46 121 4.391 4.192 -0.046 - 3TET H47 122 4.492 3.726 0.002 - 3TET H48 123 4.436 3.494 -0.067 - 3TET H49 124 4.238 3.380 0.046 - 3TET H50 125 4.123 3.753 0.207 - 3TET H51 126 4.044 3.391 0.173 - 3TET H52 127 3.921 3.672 0.183 - 3TET H53 128 4.160 3.456 0.396 - 3TET H54 129 3.990 3.421 0.396 - 3TET H55 130 4.045 3.593 0.391 - 3TET H56 131 4.526 4.039 -0.193 - 3TET H57 132 4.524 3.932 -0.410 - 4TET C67 133 3.835 3.521 0.075 - 4TET O7 134 3.844 3.409 0.024 - 4TET C68 135 3.732 3.612 0.020 - 4TET C69 136 3.767 3.741 -0.012 - 4TET C70 137 3.671 3.821 -0.075 - 4TET C71 138 3.544 3.773 -0.109 - 4TET C72 139 3.445 3.857 -0.172 - 4TET C73 140 3.420 3.989 -0.126 - 4TET C74 141 3.341 4.073 -0.207 - 4TET C75 142 3.280 4.031 -0.325 - 4TET O8 143 3.194 4.111 -0.402 - 4TET C76 144 3.117 4.209 -0.332 - 4TET C77 145 3.291 3.895 -0.369 - 4TET C78 146 3.365 3.809 -0.283 - 4TET C79 147 3.483 4.047 -0.001 - 4TET C80 148 3.546 4.171 -0.003 - 4TET C81 149 3.595 4.234 0.110 - 4TET C82 150 3.590 4.165 0.232 - 4TET C83 151 3.540 4.030 0.237 - 4TET C84 152 3.491 3.977 0.119 - 4TET C85 153 3.549 3.945 0.363 - 4TET N4 154 3.657 3.851 0.343 - 4TET C86 155 3.427 3.867 0.400 - 4TET C87 156 3.514 3.645 -0.074 - 4TET C88 157 3.609 3.564 -0.014 - 4TET H58 158 3.865 3.785 0.007 - 4TET H59 159 3.697 3.925 -0.094 - 4TET H60 160 3.324 4.173 -0.169 - 4TET H61 161 3.170 4.287 -0.277 - 4TET H62 162 3.049 4.162 -0.261 - 4TET H63 163 3.053 4.256 -0.408 - 4TET H64 164 3.233 3.857 -0.451 - 4TET H65 165 3.363 3.703 -0.306 - 4TET H66 166 3.546 4.219 -0.101 - 4TET H67 167 3.646 4.331 0.107 - 4TET H68 168 3.640 4.202 0.322 - 4TET H69 169 3.445 3.878 0.120 - 4TET H70 170 3.581 4.009 0.445 - 4TET H71 171 3.642 3.783 0.269 - 4TET H72 172 3.348 3.941 0.410 - 4TET H73 173 3.446 3.812 0.494 - 4TET H74 174 3.395 3.795 0.324 - 4TET H75 175 3.414 3.607 -0.095 - 4TET H76 176 3.580 3.463 0.015 - 5CAP C89 177 3.556 2.634 0.620 - 5CAP O9 178 3.668 2.702 0.563 - 5CAP H77 179 3.465 2.694 0.627 - 5CAP H78 180 3.594 2.609 0.719 - 5CAP H79 181 3.530 2.547 0.558 - 6CAP C90 182 4.067 3.980 0.450 - 6CAP C91 183 3.955 4.062 0.387 - 6CAP C92 184 3.984 4.080 0.242 - 6CAP C93 185 3.942 4.204 0.448 - 6CAP O10 186 3.823 4.004 0.406 - 6CAP C94 187 3.785 3.890 0.344 - 6CAP O11 188 3.861 3.804 0.294 - 6CAP H80 189 4.047 3.968 0.558 - 6CAP H81 190 4.163 4.033 0.445 - 6CAP H82 191 4.073 3.880 0.407 - 6CAP H83 192 4.065 4.149 0.217 - 6CAP H84 193 3.900 4.135 0.200 - 6CAP H85 194 3.996 3.988 0.184 - 6CAP H86 195 4.036 4.260 0.447 - 6CAP H87 196 3.869 4.262 0.391 - 6CAP H88 197 3.917 4.198 0.555 - 4.34153 4.34153 4.34153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250600.0 - 197 - 1TET C1 1 4.262 2.782 0.788 - 1TET O1 2 4.374 2.772 0.843 - 1TET C2 3 4.250 2.752 0.648 - 1TET C3 4 4.123 2.731 0.589 - 1TET C4 5 4.108 2.711 0.454 - 1TET C5 6 4.221 2.712 0.370 - 1TET C6 7 4.199 2.682 0.225 - 1TET C7 8 4.114 2.764 0.139 - 1TET C8 9 4.100 2.721 0.004 - 1TET C9 10 4.159 2.598 -0.047 - 1TET O2 11 4.152 2.553 -0.176 - 1TET C10 12 4.083 2.629 -0.278 - 1TET C11 13 4.228 2.520 0.046 - 1TET C12 14 4.251 2.566 0.179 - 1TET C13 15 4.053 2.889 0.183 - 1TET C14 16 4.126 2.989 0.256 - 1TET C15 17 4.078 3.113 0.281 - 1TET C16 18 3.948 3.147 0.240 - 1TET C17 19 3.863 3.046 0.175 - 1TET C18 20 3.919 2.923 0.150 - 1TET C19 21 3.719 3.075 0.137 - 1TET N1 22 3.722 3.187 0.036 - 1TET C20 23 3.626 3.098 0.251 - 1TET C21 24 4.350 2.734 0.423 - 1TET C22 25 4.362 2.752 0.562 - 1TET H1 26 4.046 2.726 0.665 - 1TET H2 27 4.007 2.700 0.415 - 1TET H3 28 4.038 2.787 -0.057 - 1TET H4 29 4.127 2.729 -0.290 - 1TET H5 30 3.978 2.636 -0.249 - 1TET H6 31 4.088 2.580 -0.374 - 1TET H7 32 4.266 2.422 0.020 - 1TET H8 33 4.318 2.504 0.238 - 1TET H9 34 4.228 2.965 0.285 - 1TET H10 35 4.130 3.192 0.335 - 1TET H11 36 3.921 3.250 0.261 - 1TET H12 37 3.857 2.843 0.109 - 1TET H13 38 3.686 2.983 0.088 - 1TET H14 39 3.744 3.278 0.076 - 1TET H15 40 3.521 3.098 0.221 - 1TET H16 41 3.655 3.192 0.300 - 1TET H17 42 3.641 3.021 0.326 - 1TET H18 43 4.441 2.744 0.365 - 1TET H19 44 4.456 2.779 0.610 - 2TET C23 45 3.652 3.185 -0.087 - 2TET O3 46 3.600 3.080 -0.125 - 2TET C24 47 3.656 3.307 -0.169 - 2TET C25 48 3.573 3.324 -0.288 - 2TET C26 49 3.582 3.442 -0.361 - 2TET C27 50 3.671 3.543 -0.333 - 2TET C28 51 3.669 3.665 -0.413 - 2TET C29 52 3.782 3.721 -0.476 - 2TET C30 53 3.766 3.837 -0.550 - 2TET C31 54 3.649 3.908 -0.558 - 2TET O4 55 3.629 4.014 -0.646 - 2TET C32 56 3.729 4.023 -0.756 - 2TET C33 57 3.533 3.853 -0.493 - 2TET C34 58 3.551 3.731 -0.427 - 2TET C35 59 3.919 3.656 -0.475 - 2TET C36 60 3.945 3.520 -0.504 - 2TET C37 61 4.073 3.463 -0.511 - 2TET C38 62 4.187 3.551 -0.500 - 2TET C39 63 4.170 3.686 -0.463 - 2TET C40 64 4.035 3.731 -0.452 - 2TET C41 65 4.288 3.774 -0.453 - 2TET N2 66 4.276 3.854 -0.334 - 2TET C42 67 4.308 3.852 -0.588 - 2TET C43 68 3.759 3.529 -0.230 - 2TET C44 69 3.748 3.416 -0.146 - 2TET H20 70 3.497 3.251 -0.316 - 2TET H21 71 3.514 3.441 -0.446 - 2TET H22 72 3.855 3.865 -0.604 - 2TET H23 73 3.824 4.064 -0.717 - 2TET H24 74 3.689 4.095 -0.829 - 2TET H25 75 3.745 3.928 -0.807 - 2TET H26 76 3.438 3.905 -0.507 - 2TET H27 77 3.465 3.683 -0.380 - 2TET H28 78 3.855 3.463 -0.527 - 2TET H29 79 4.088 3.358 -0.531 - 2TET H30 80 4.289 3.518 -0.512 - 2TET H31 81 4.027 3.837 -0.433 - 2TET H32 82 4.377 3.712 -0.444 - 2TET H33 83 4.189 3.905 -0.318 - 2TET H34 84 4.369 3.940 -0.570 - 2TET H35 85 4.211 3.865 -0.637 - 2TET H36 86 4.367 3.797 -0.661 - 2TET H37 87 3.827 3.612 -0.213 - 2TET H38 88 3.818 3.413 -0.062 - 3TET C45 89 4.369 3.867 -0.235 - 3TET O5 90 4.488 3.841 -0.256 - 3TET C46 91 4.327 3.908 -0.103 - 3TET C47 92 4.427 3.942 -0.006 - 3TET C48 93 4.398 3.971 0.120 - 3TET C49 94 4.262 3.985 0.166 - 3TET C50 95 4.233 4.030 0.302 - 3TET C51 96 4.174 3.944 0.400 - 3TET C52 97 4.153 4.000 0.532 - 3TET C53 98 4.190 4.131 0.566 - 3TET O6 99 4.177 4.193 0.685 - 3TET C54 100 4.082 4.140 0.779 - 3TET C55 101 4.247 4.209 0.465 - 3TET C56 102 4.281 4.161 0.339 - 3TET C57 103 4.143 3.800 0.382 - 3TET C58 104 4.246 3.717 0.332 - 3TET C59 105 4.224 3.580 0.306 - 3TET C60 106 4.096 3.527 0.331 - 3TET C61 107 3.989 3.611 0.382 - 3TET C62 108 4.018 3.744 0.410 - 3TET C63 109 3.851 3.563 0.400 - 3TET N3 110 3.758 3.645 0.316 - 3TET C64 111 3.792 3.578 0.542 - 3TET C65 112 4.158 3.959 0.074 - 3TET C66 113 4.194 3.925 -0.059 - 3TET H39 114 4.532 3.944 -0.034 - 3TET H40 115 4.477 3.997 0.189 - 3TET H41 116 4.121 3.936 0.614 - 3TET H42 117 3.989 4.106 0.733 - 3TET H43 118 4.052 4.212 0.854 - 3TET H44 119 4.135 4.059 0.830 - 3TET H45 120 4.281 4.307 0.495 - 3TET H46 121 4.324 4.226 0.262 - 3TET H47 122 4.342 3.763 0.311 - 3TET H48 123 4.306 3.522 0.265 - 3TET H49 124 4.064 3.428 0.302 - 3TET H50 125 3.942 3.817 0.438 - 3TET H51 126 3.851 3.454 0.382 - 3TET H52 127 3.727 3.733 0.355 - 3TET H53 128 3.774 3.683 0.568 - 3TET H54 129 3.860 3.538 0.618 - 3TET H55 130 3.697 3.522 0.543 - 3TET H56 131 4.056 3.974 0.107 - 3TET H57 132 4.110 3.905 -0.123 - 4TET C67 133 3.705 3.594 0.199 - 4TET O7 134 3.742 3.485 0.156 - 4TET C68 135 3.591 3.659 0.130 - 4TET C69 136 3.557 3.791 0.158 - 4TET C70 137 3.460 3.846 0.079 - 4TET C71 138 3.390 3.785 -0.026 - 4TET C72 139 3.292 3.856 -0.110 - 4TET C73 140 3.301 3.991 -0.160 - 4TET C74 141 3.191 4.048 -0.233 - 4TET C75 142 3.068 3.978 -0.245 - 4TET O8 143 2.959 4.025 -0.310 - 4TET C76 144 2.986 4.140 -0.388 - 4TET C77 145 3.064 3.848 -0.195 - 4TET C78 146 3.172 3.788 -0.136 - 4TET C79 147 3.431 4.066 -0.144 - 4TET C80 148 3.426 4.197 -0.093 - 4TET C81 149 3.543 4.273 -0.078 - 4TET C82 150 3.661 4.215 -0.114 - 4TET C83 151 3.673 4.082 -0.157 - 4TET C84 152 3.556 4.010 -0.172 - 4TET C85 153 3.808 4.024 -0.193 - 4TET N4 154 3.822 4.057 -0.337 - 4TET C86 155 3.823 3.870 -0.170 - 4TET C87 156 3.426 3.655 -0.052 - 4TET C88 157 3.518 3.592 0.029 - 4TET H58 158 3.593 3.849 0.242 - 4TET H59 159 3.433 3.948 0.107 - 4TET H60 160 3.223 4.139 -0.281 - 4TET H61 161 2.898 4.171 -0.445 - 4TET H62 162 3.061 4.123 -0.465 - 4TET H63 163 3.025 4.226 -0.332 - 4TET H64 164 2.974 3.786 -0.203 - 4TET H65 165 3.171 3.684 -0.108 - 4TET H66 166 3.328 4.235 -0.066 - 4TET H67 167 3.535 4.378 -0.053 - 4TET H68 168 3.753 4.274 -0.108 - 4TET H69 169 3.552 3.907 -0.205 - 4TET H70 170 3.889 4.068 -0.135 - 4TET H71 171 3.739 4.072 -0.393 - 4TET H72 172 3.820 3.858 -0.061 - 4TET H73 173 3.919 3.831 -0.202 - 4TET H74 174 3.742 3.817 -0.220 - 4TET H75 175 3.379 3.595 -0.129 - 4TET H76 176 3.537 3.486 0.021 - 5CAP C89 177 4.179 2.884 0.984 - 5CAP O9 178 4.152 2.814 0.860 - 5CAP H77 179 4.091 2.915 1.040 - 5CAP H78 180 4.238 2.974 0.959 - 5CAP H79 181 4.231 2.821 1.058 - 6CAP C90 182 3.971 4.324 -0.694 - 6CAP C91 183 4.025 4.261 -0.561 - 6CAP C92 184 4.068 4.375 -0.465 - 6CAP C93 185 4.142 4.169 -0.598 - 6CAP O10 186 3.911 4.188 -0.498 - 6CAP C94 187 3.934 4.121 -0.385 - 6CAP O11 188 4.042 4.108 -0.326 - 6CAP H80 189 4.052 4.382 -0.739 - 6CAP H81 190 3.891 4.398 -0.682 - 6CAP H82 191 3.940 4.252 -0.771 - 6CAP H83 192 3.979 4.431 -0.434 - 6CAP H84 193 4.141 4.442 -0.511 - 6CAP H85 194 4.113 4.328 -0.377 - 6CAP H86 195 4.208 4.207 -0.676 - 6CAP H87 196 4.210 4.155 -0.514 - 6CAP H88 197 4.094 4.076 -0.628 - 4.33555 4.33555 4.33555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 251400.0 - 197 - 1TET C1 1 3.765 2.994 0.641 - 1TET O1 2 3.728 3.083 0.712 - 1TET C2 3 3.889 3.011 0.557 - 1TET C3 4 3.943 2.905 0.481 - 1TET C4 5 4.055 2.921 0.399 - 1TET C5 6 4.124 3.042 0.394 - 1TET C6 7 4.236 3.070 0.304 - 1TET C7 8 4.234 3.045 0.167 - 1TET C8 9 4.357 3.064 0.098 - 1TET C9 10 4.474 3.100 0.175 - 1TET O2 11 4.588 3.118 0.101 - 1TET C10 12 4.696 3.183 0.171 - 1TET C11 13 4.468 3.116 0.310 - 1TET C12 14 4.348 3.099 0.375 - 1TET C13 15 4.114 3.010 0.079 - 1TET C14 16 4.128 2.919 -0.028 - 1TET C15 17 4.018 2.881 -0.112 - 1TET C16 18 3.888 2.923 -0.082 - 1TET C17 19 3.870 3.003 0.034 - 1TET C18 20 3.982 3.054 0.104 - 1TET C19 21 3.727 3.046 0.071 - 1TET N1 22 3.685 3.147 -0.030 - 1TET C20 23 3.714 3.106 0.213 - 1TET C21 24 4.076 3.146 0.469 - 1TET C22 25 3.953 3.136 0.545 - 1TET H1 26 3.893 2.810 0.490 - 1TET H2 27 4.093 2.844 0.332 - 1TET H3 28 4.365 3.062 -0.010 - 1TET H4 29 4.729 3.121 0.255 - 1TET H5 30 4.676 3.284 0.208 - 1TET H6 31 4.782 3.199 0.105 - 1TET H7 32 4.550 3.148 0.373 - 1TET H8 33 4.348 3.125 0.481 - 1TET H9 34 4.224 2.881 -0.062 - 1TET H10 35 4.041 2.820 -0.199 - 1TET H11 36 3.798 2.894 -0.136 - 1TET H12 37 3.969 3.127 0.184 - 1TET H13 38 3.669 2.953 0.075 - 1TET H14 39 3.712 3.245 -0.017 - 1TET H15 40 3.608 3.116 0.243 - 1TET H16 41 3.751 3.209 0.212 - 1TET H17 42 3.759 3.052 0.296 - 1TET H18 43 4.134 3.237 0.458 - 1TET H19 44 3.904 3.212 0.605 - 2TET C23 45 3.606 3.121 -0.140 - 2TET O3 46 3.552 3.010 -0.152 - 2TET C24 47 3.598 3.222 -0.248 - 2TET C25 48 3.688 3.324 -0.254 - 2TET C26 49 3.671 3.423 -0.358 - 2TET C27 50 3.573 3.410 -0.454 - 2TET C28 51 3.549 3.511 -0.553 - 2TET C29 52 3.648 3.583 -0.626 - 2TET C30 53 3.603 3.690 -0.706 - 2TET C31 54 3.470 3.720 -0.726 - 2TET O4 55 3.446 3.813 -0.822 - 2TET C32 56 3.318 3.822 -0.885 - 2TET C33 57 3.369 3.640 -0.671 - 2TET C34 58 3.411 3.543 -0.575 - 2TET C35 59 3.793 3.552 -0.627 - 2TET C36 60 3.841 3.420 -0.654 - 2TET C37 61 3.976 3.391 -0.660 - 2TET C38 62 4.067 3.502 -0.646 - 2TET C39 63 4.021 3.636 -0.633 - 2TET C40 64 3.887 3.653 -0.624 - 2TET C41 65 4.127 3.744 -0.632 - 2TET N2 66 4.138 3.789 -0.496 - 2TET C42 67 4.089 3.861 -0.720 - 2TET C43 68 3.480 3.306 -0.441 - 2TET C44 69 3.491 3.211 -0.343 - 2TET H20 70 3.774 3.333 -0.188 - 2TET H21 71 3.735 3.511 -0.368 - 2TET H22 72 3.679 3.741 -0.764 - 2TET H23 73 3.240 3.851 -0.814 - 2TET H24 74 3.294 3.729 -0.938 - 2TET H25 75 3.318 3.906 -0.955 - 2TET H26 76 3.265 3.648 -0.701 - 2TET H27 77 3.336 3.489 -0.519 - 2TET H28 78 3.767 3.341 -0.664 - 2TET H29 79 4.016 3.292 -0.679 - 2TET H30 80 4.172 3.474 -0.646 - 2TET H31 81 3.849 3.753 -0.614 - 2TET H32 82 4.218 3.695 -0.672 - 2TET H33 83 4.065 3.767 -0.428 - 2TET H34 84 4.050 3.831 -0.817 - 2TET H35 85 4.176 3.921 -0.745 - 2TET H36 86 4.011 3.917 -0.667 - 2TET H37 87 3.398 3.295 -0.510 - 2TET H38 88 3.416 3.132 -0.335 - 3TET C45 89 4.259 3.822 -0.441 - 3TET O5 90 4.348 3.847 -0.515 - 3TET C46 91 4.283 3.827 -0.294 - 3TET C47 92 4.171 3.839 -0.206 - 3TET C48 93 4.190 3.859 -0.066 - 3TET C49 94 4.320 3.869 -0.016 - 3TET C50 95 4.343 3.896 0.125 - 3TET C51 96 4.317 3.806 0.230 - 3TET C52 97 4.345 3.847 0.355 - 3TET C53 98 4.400 3.971 0.390 - 3TET O6 99 4.417 3.996 0.522 - 3TET C54 100 4.423 4.137 0.563 - 3TET C55 101 4.438 4.060 0.289 - 3TET C56 102 4.408 4.019 0.158 - 3TET C57 103 4.264 3.673 0.207 - 3TET C58 104 4.354 3.575 0.171 - 3TET C59 105 4.306 3.446 0.148 - 3TET C60 106 4.176 3.415 0.177 - 3TET C61 107 4.082 3.506 0.220 - 3TET C62 108 4.129 3.640 0.225 - 3TET C63 109 3.937 3.473 0.256 - 3TET N3 110 3.856 3.571 0.180 - 3TET C64 111 3.922 3.501 0.404 - 3TET C65 112 4.430 3.853 -0.107 - 3TET C66 113 4.411 3.836 -0.241 - 3TET H39 114 4.068 3.853 -0.238 - 3TET H40 115 4.105 3.870 0.002 - 3TET H41 116 4.332 3.789 0.445 - 3TET H42 117 4.334 4.190 0.528 - 3TET H43 118 4.509 4.186 0.516 - 3TET H44 119 4.425 4.145 0.672 - 3TET H45 120 4.472 4.161 0.310 - 3TET H46 121 4.424 4.085 0.073 - 3TET H47 122 4.458 3.602 0.162 - 3TET H48 123 4.364 3.364 0.107 - 3TET H49 124 4.133 3.316 0.172 - 3TET H50 125 4.061 3.719 0.257 - 3TET H51 126 3.908 3.371 0.230 - 3TET H52 127 3.880 3.668 0.199 - 3TET H53 128 3.821 3.479 0.440 - 3TET H54 129 3.948 3.604 0.433 - 3TET H55 130 3.991 3.435 0.458 - 3TET H56 131 4.530 3.845 -0.067 - 3TET H57 132 4.490 3.828 -0.314 - 4TET C67 133 3.780 3.537 0.078 - 4TET O7 134 3.754 3.419 0.045 - 4TET C68 135 3.718 3.647 -0.007 - 4TET C69 136 3.772 3.772 -0.021 - 4TET C70 137 3.717 3.862 -0.109 - 4TET C71 138 3.597 3.834 -0.180 - 4TET C72 139 3.534 3.938 -0.268 - 4TET C73 140 3.505 4.077 -0.236 - 4TET C74 141 3.449 4.156 -0.335 - 4TET C75 142 3.410 4.114 -0.462 - 4TET O8 143 3.360 4.204 -0.550 - 4TET C76 144 3.373 4.177 -0.687 - 4TET C77 145 3.426 3.978 -0.491 - 4TET C78 146 3.487 3.892 -0.399 - 4TET C79 147 3.535 4.133 -0.104 - 4TET C80 148 3.605 4.255 -0.103 - 4TET C81 149 3.665 4.305 0.010 - 4TET C82 150 3.644 4.241 0.125 - 4TET C83 151 3.563 4.124 0.140 - 4TET C84 152 3.515 4.070 0.021 - 4TET C85 153 3.550 4.050 0.271 - 4TET N4 154 3.654 3.948 0.276 - 4TET C86 155 3.416 3.992 0.306 - 4TET C87 156 3.543 3.709 -0.162 - 4TET C88 157 3.602 3.613 -0.079 - 4TET H58 158 3.860 3.801 0.037 - 4TET H59 159 3.755 3.964 -0.120 - 4TET H60 160 3.424 4.259 -0.318 - 4TET H61 161 3.344 4.270 -0.738 - 4TET H62 162 3.303 4.100 -0.721 - 4TET H63 163 3.474 4.148 -0.718 - 4TET H64 164 3.397 3.942 -0.589 - 4TET H65 165 3.505 3.790 -0.430 - 4TET H66 166 3.620 4.309 -0.195 - 4TET H67 167 3.720 4.399 0.008 - 4TET H68 168 3.680 4.287 0.216 - 4TET H69 169 3.470 3.971 0.017 - 4TET H70 170 3.576 4.125 0.347 - 4TET H71 171 3.634 3.859 0.231 - 4TET H72 172 3.412 3.981 0.415 - 4TET H73 173 3.397 3.896 0.258 - 4TET H74 174 3.327 4.047 0.275 - 4TET H75 175 3.449 3.681 -0.208 - 4TET H76 176 3.553 3.516 -0.071 - 5CAP C89 177 3.619 2.842 0.750 - 5CAP O9 178 3.705 2.870 0.639 - 5CAP H77 179 3.609 2.733 0.750 - 5CAP H78 180 3.520 2.887 0.740 - 5CAP H79 181 3.660 2.871 0.847 - 6CAP C90 182 4.047 4.054 0.446 - 6CAP C91 183 3.969 4.131 0.336 - 6CAP C92 184 4.039 4.099 0.200 - 6CAP C93 185 3.970 4.282 0.364 - 6CAP O10 186 3.828 4.098 0.325 - 6CAP C94 187 3.788 3.973 0.299 - 6CAP O11 188 3.855 3.877 0.276 - 6CAP H80 189 4.022 3.947 0.443 - 6CAP H81 190 4.025 4.095 0.545 - 6CAP H82 191 4.157 4.057 0.436 - 6CAP H83 192 4.124 4.168 0.197 - 6CAP H84 193 3.975 4.127 0.116 - 6CAP H85 194 4.077 3.997 0.194 - 6CAP H86 195 3.940 4.295 0.468 - 6CAP H87 196 4.067 4.332 0.349 - 6CAP H88 197 3.894 4.326 0.300 - 4.32315 4.32315 4.32315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 251600.0 - 197 - 1TET C1 1 3.873 2.930 0.681 - 1TET O1 2 3.806 2.827 0.678 - 1TET C2 3 3.957 2.960 0.568 - 1TET C3 4 4.022 3.087 0.564 - 1TET C4 5 4.092 3.126 0.453 - 1TET C5 6 4.117 3.043 0.344 - 1TET C6 7 4.211 3.082 0.240 - 1TET C7 8 4.193 3.041 0.105 - 1TET C8 9 4.294 3.054 0.010 - 1TET C9 10 4.417 3.112 0.046 - 1TET O2 11 4.525 3.129 -0.035 - 1TET C10 12 4.528 3.068 -0.164 - 1TET C11 13 4.436 3.151 0.178 - 1TET C12 14 4.336 3.135 0.274 - 1TET C13 15 4.059 2.991 0.058 - 1TET C14 16 4.050 2.860 -0.004 - 1TET C15 17 3.927 2.815 -0.046 - 1TET C16 18 3.810 2.888 -0.013 - 1TET C17 19 3.814 3.011 0.049 - 1TET C18 20 3.940 3.068 0.079 - 1TET C19 21 3.684 3.086 0.075 - 1TET N1 22 3.662 3.182 -0.029 - 1TET C20 23 3.680 3.160 0.211 - 1TET C21 24 4.065 2.913 0.352 - 1TET C22 25 3.974 2.875 0.458 - 1TET H1 26 4.004 3.160 0.641 - 1TET H2 27 4.134 3.226 0.458 - 1TET H3 28 4.268 3.030 -0.093 - 1TET H4 29 4.487 2.966 -0.165 - 1TET H5 30 4.629 3.059 -0.204 - 1TET H6 31 4.477 3.136 -0.231 - 1TET H7 32 4.536 3.183 0.203 - 1TET H8 33 4.356 3.161 0.378 - 1TET H9 34 4.135 2.794 -0.018 - 1TET H10 35 3.914 2.725 -0.105 - 1TET H11 36 3.719 2.838 -0.044 - 1TET H12 37 3.946 3.168 0.120 - 1TET H13 38 3.606 3.009 0.082 - 1TET H14 39 3.692 3.278 -0.010 - 1TET H15 40 3.696 3.095 0.298 - 1TET H16 41 3.576 3.193 0.225 - 1TET H17 42 3.754 3.241 0.216 - 1TET H18 43 4.095 2.847 0.271 - 1TET H19 44 3.922 2.779 0.460 - 2TET C23 45 3.596 3.147 -0.148 - 2TET O3 46 3.553 3.031 -0.165 - 2TET C24 47 3.592 3.250 -0.249 - 2TET C25 48 3.674 3.366 -0.252 - 2TET C26 49 3.656 3.461 -0.350 - 2TET C27 50 3.571 3.443 -0.462 - 2TET C28 51 3.567 3.532 -0.578 - 2TET C29 52 3.691 3.564 -0.653 - 2TET C30 53 3.680 3.643 -0.763 - 2TET C31 54 3.554 3.685 -0.815 - 2TET O4 55 3.555 3.758 -0.925 - 2TET C32 56 3.648 3.719 -1.032 - 2TET C33 57 3.434 3.652 -0.745 - 2TET C34 58 3.443 3.579 -0.623 - 2TET C35 59 3.825 3.518 -0.619 - 2TET C36 60 3.851 3.379 -0.598 - 2TET C37 61 3.976 3.332 -0.571 - 2TET C38 62 4.085 3.421 -0.570 - 2TET C39 63 4.065 3.560 -0.593 - 2TET C40 64 3.936 3.608 -0.626 - 2TET C41 65 4.178 3.649 -0.594 - 2TET N2 66 4.188 3.717 -0.467 - 2TET C42 67 4.170 3.744 -0.714 - 2TET C43 68 3.491 3.331 -0.456 - 2TET C44 69 3.500 3.238 -0.351 - 2TET H20 70 3.750 3.380 -0.176 - 2TET H21 71 3.726 3.542 -0.333 - 2TET H22 72 3.771 3.667 -0.817 - 2TET H23 73 3.616 3.754 -1.131 - 2TET H24 74 3.668 3.612 -1.030 - 2TET H25 75 3.748 3.765 -1.024 - 2TET H26 76 3.337 3.687 -0.777 - 2TET H27 77 3.353 3.543 -0.575 - 2TET H28 78 3.762 3.317 -0.593 - 2TET H29 79 3.984 3.225 -0.554 - 2TET H30 80 4.187 3.400 -0.538 - 2TET H31 81 3.919 3.713 -0.644 - 2TET H32 82 4.274 3.596 -0.599 - 2TET H33 83 4.117 3.689 -0.400 - 2TET H34 84 4.274 3.777 -0.731 - 2TET H35 85 4.101 3.826 -0.693 - 2TET H36 86 4.137 3.697 -0.807 - 2TET H37 87 3.414 3.317 -0.532 - 2TET H38 88 3.436 3.151 -0.352 - 3TET C45 89 4.298 3.787 -0.423 - 3TET O5 90 4.394 3.814 -0.500 - 3TET C46 91 4.313 3.830 -0.279 - 3TET C47 92 4.211 3.815 -0.188 - 3TET C48 93 4.234 3.856 -0.052 - 3TET C49 94 4.353 3.910 -0.006 - 3TET C50 95 4.359 3.959 0.133 - 3TET C51 96 4.322 3.874 0.246 - 3TET C52 97 4.317 3.941 0.368 - 3TET C53 98 4.368 4.069 0.391 - 3TET O6 99 4.364 4.121 0.518 - 3TET C54 100 4.388 4.264 0.532 - 3TET C55 101 4.420 4.137 0.280 - 3TET C56 102 4.406 4.087 0.151 - 3TET C57 103 4.288 3.736 0.236 - 3TET C58 104 4.368 3.637 0.171 - 3TET C59 105 4.322 3.505 0.167 - 3TET C60 106 4.193 3.471 0.210 - 3TET C61 107 4.113 3.572 0.268 - 3TET C62 108 4.163 3.700 0.273 - 3TET C63 109 3.972 3.541 0.309 - 3TET N3 110 3.877 3.615 0.222 - 3TET C64 111 3.947 3.580 0.452 - 3TET C65 112 4.453 3.920 -0.102 - 3TET C66 113 4.437 3.882 -0.236 - 3TET H39 114 4.118 3.770 -0.224 - 3TET H40 115 4.145 3.835 0.006 - 3TET H41 116 4.270 3.893 0.453 - 3TET H42 117 4.496 4.280 0.539 - 3TET H43 118 4.349 4.293 0.630 - 3TET H44 119 4.352 4.327 0.450 - 3TET H45 120 4.463 4.237 0.291 - 3TET H46 121 4.437 4.146 0.065 - 3TET H47 122 4.464 3.664 0.126 - 3TET H48 123 4.378 3.423 0.124 - 3TET H49 124 4.166 3.370 0.187 - 3TET H50 125 4.104 3.780 0.316 - 3TET H51 126 3.953 3.435 0.297 - 3TET H52 127 3.851 3.710 0.250 - 3TET H53 128 4.008 3.519 0.518 - 3TET H54 129 3.841 3.555 0.466 - 3TET H55 130 3.961 3.685 0.472 - 3TET H56 131 4.545 3.971 -0.074 - 3TET H57 132 4.519 3.897 -0.306 - 4TET C67 133 3.823 3.568 0.105 - 4TET O7 134 3.830 3.445 0.079 - 4TET C68 135 3.730 3.657 0.022 - 4TET C69 136 3.760 3.790 -0.007 - 4TET C70 137 3.678 3.877 -0.079 - 4TET C71 138 3.559 3.826 -0.135 - 4TET C72 139 3.473 3.901 -0.230 - 4TET C73 140 3.452 4.044 -0.225 - 4TET C74 141 3.381 4.106 -0.331 - 4TET C75 142 3.330 4.032 -0.436 - 4TET O8 143 3.248 4.104 -0.523 - 4TET C76 144 3.168 4.031 -0.615 - 4TET C77 145 3.356 3.893 -0.447 - 4TET C78 146 3.422 3.825 -0.342 - 4TET C79 147 3.490 4.135 -0.112 - 4TET C80 148 3.542 4.258 -0.129 - 4TET C81 149 3.606 4.324 -0.025 - 4TET C82 150 3.598 4.273 0.102 - 4TET C83 151 3.540 4.144 0.126 - 4TET C84 152 3.480 4.079 0.021 - 4TET C85 153 3.544 4.092 0.269 - 4TET N4 154 3.633 3.975 0.277 - 4TET C86 155 3.409 4.070 0.328 - 4TET C87 156 3.526 3.695 -0.107 - 4TET C88 157 3.604 3.607 -0.028 - 4TET H58 158 3.849 3.834 0.038 - 4TET H59 159 3.704 3.982 -0.086 - 4TET H60 160 3.354 4.211 -0.334 - 4TET H61 161 3.229 3.981 -0.690 - 4TET H62 162 3.095 4.101 -0.657 - 4TET H63 163 3.112 3.948 -0.570 - 4TET H64 164 3.324 3.832 -0.531 - 4TET H65 165 3.438 3.718 -0.349 - 4TET H66 166 3.542 4.303 -0.227 - 4TET H67 167 3.654 4.420 -0.044 - 4TET H68 168 3.637 4.325 0.188 - 4TET H69 169 3.436 3.980 0.029 - 4TET H70 170 3.580 4.169 0.338 - 4TET H71 171 3.598 3.887 0.241 - 4TET H72 172 3.420 4.060 0.437 - 4TET H73 173 3.369 3.976 0.288 - 4TET H74 174 3.341 4.152 0.306 - 4TET H75 175 3.436 3.648 -0.144 - 4TET H76 176 3.579 3.506 -0.001 - 5CAP C89 177 3.771 2.995 0.889 - 5CAP O9 178 3.859 3.018 0.784 - 5CAP H77 179 3.798 2.899 0.934 - 5CAP H78 180 3.666 2.979 0.862 - 5CAP H79 181 3.788 3.081 0.954 - 6CAP C90 182 4.041 4.084 0.252 - 6CAP C91 183 3.952 4.110 0.374 - 6CAP C92 184 3.967 4.257 0.415 - 6CAP C93 185 3.993 4.030 0.490 - 6CAP O10 186 3.808 4.102 0.352 - 6CAP C94 187 3.762 3.986 0.304 - 6CAP O11 188 3.827 3.884 0.283 - 6CAP H80 189 3.987 4.115 0.162 - 6CAP H81 190 4.058 3.976 0.246 - 6CAP H82 191 4.137 4.135 0.250 - 6CAP H83 192 3.923 4.324 0.341 - 6CAP H84 193 4.072 4.282 0.436 - 6CAP H85 194 3.911 4.275 0.506 - 6CAP H86 195 4.090 4.073 0.520 - 6CAP H87 196 3.929 4.033 0.579 - 6CAP H88 197 4.010 3.927 0.460 - 4.33234 4.33234 4.33234 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 251800.0 - 197 - 1TET C1 1 3.874 2.978 0.675 - 1TET O1 2 3.833 2.862 0.688 - 1TET C2 3 3.969 2.995 0.562 - 1TET C3 4 4.032 3.118 0.545 - 1TET C4 5 4.112 3.147 0.434 - 1TET C5 6 4.139 3.053 0.338 - 1TET C6 7 4.239 3.083 0.232 - 1TET C7 8 4.217 3.061 0.095 - 1TET C8 9 4.310 3.090 -0.000 - 1TET C9 10 4.436 3.148 0.034 - 1TET O2 11 4.521 3.181 -0.070 - 1TET C10 12 4.651 3.222 -0.030 - 1TET C11 13 4.460 3.174 0.168 - 1TET C12 14 4.365 3.137 0.266 - 1TET C13 15 4.083 3.006 0.040 - 1TET C14 16 4.089 2.895 -0.042 - 1TET C15 17 3.970 2.841 -0.092 - 1TET C16 18 3.845 2.896 -0.057 - 1TET C17 19 3.838 3.004 0.028 - 1TET C18 20 3.961 3.067 0.066 - 1TET C19 21 3.704 3.053 0.073 - 1TET N1 22 3.668 3.155 -0.020 - 1TET C20 23 3.707 3.123 0.204 - 1TET C21 24 4.072 2.929 0.353 - 1TET C22 25 3.987 2.899 0.463 - 1TET H1 26 4.014 3.190 0.625 - 1TET H2 27 4.157 3.246 0.428 - 1TET H3 28 4.282 3.075 -0.105 - 1TET H4 29 4.697 3.153 0.040 - 1TET H5 30 4.651 3.323 0.015 - 1TET H6 31 4.716 3.226 -0.119 - 1TET H7 32 4.553 3.220 0.202 - 1TET H8 33 4.375 3.159 0.372 - 1TET H9 34 4.184 2.849 -0.072 - 1TET H10 35 3.979 2.755 -0.158 - 1TET H11 36 3.752 2.858 -0.098 - 1TET H12 37 3.954 3.156 0.128 - 1TET H13 38 3.632 2.971 0.083 - 1TET H14 39 3.721 3.241 -0.015 - 1TET H15 40 3.760 3.071 0.285 - 1TET H16 41 3.605 3.126 0.242 - 1TET H17 42 3.742 3.226 0.199 - 1TET H18 43 4.097 2.859 0.275 - 1TET H19 44 3.943 2.800 0.476 - 2TET C23 45 3.596 3.126 -0.138 - 2TET O3 46 3.544 3.016 -0.148 - 2TET C24 47 3.583 3.229 -0.242 - 2TET C25 48 3.641 3.352 -0.229 - 2TET C26 49 3.619 3.452 -0.329 - 2TET C27 50 3.548 3.422 -0.448 - 2TET C28 51 3.538 3.523 -0.558 - 2TET C29 52 3.647 3.566 -0.634 - 2TET C30 53 3.623 3.648 -0.743 - 2TET C31 54 3.492 3.688 -0.777 - 2TET O4 55 3.455 3.775 -0.879 - 2TET C32 56 3.554 3.819 -0.973 - 2TET C33 57 3.386 3.635 -0.703 - 2TET C34 58 3.407 3.547 -0.594 - 2TET C35 59 3.791 3.516 -0.614 - 2TET C36 60 3.818 3.379 -0.591 - 2TET C37 61 3.945 3.329 -0.575 - 2TET C38 62 4.048 3.418 -0.584 - 2TET C39 63 4.030 3.553 -0.621 - 2TET C40 64 3.899 3.600 -0.639 - 2TET C41 65 4.156 3.641 -0.635 - 2TET N2 66 4.190 3.702 -0.510 - 2TET C42 67 4.156 3.741 -0.750 - 2TET C43 68 3.488 3.301 -0.464 - 2TET C44 69 3.509 3.207 -0.362 - 2TET H20 70 3.697 3.380 -0.141 - 2TET H21 71 3.661 3.552 -0.317 - 2TET H22 72 3.710 3.678 -0.803 - 2TET H23 73 3.569 3.750 -1.058 - 2TET H24 74 3.652 3.832 -0.924 - 2TET H25 75 3.529 3.921 -1.006 - 2TET H26 76 3.282 3.654 -0.729 - 2TET H27 77 3.321 3.517 -0.535 - 2TET H28 78 3.742 3.305 -0.567 - 2TET H29 79 3.968 3.224 -0.557 - 2TET H30 80 4.146 3.373 -0.568 - 2TET H31 81 3.883 3.705 -0.658 - 2TET H32 82 4.236 3.570 -0.658 - 2TET H33 83 4.112 3.743 -0.458 - 2TET H34 84 4.255 3.778 -0.774 - 2TET H35 85 4.091 3.824 -0.721 - 2TET H36 86 4.106 3.692 -0.834 - 2TET H37 87 3.437 3.282 -0.557 - 2TET H38 88 3.458 3.113 -0.376 - 3TET C45 89 4.311 3.731 -0.461 - 3TET O5 90 4.414 3.697 -0.517 - 3TET C46 91 4.323 3.769 -0.318 - 3TET C47 92 4.208 3.778 -0.237 - 3TET C48 93 4.228 3.810 -0.102 - 3TET C49 94 4.349 3.847 -0.042 - 3TET C50 95 4.364 3.893 0.094 - 3TET C51 96 4.305 3.820 0.202 - 3TET C52 97 4.320 3.870 0.334 - 3TET C53 98 4.368 3.998 0.361 - 3TET O6 99 4.358 4.038 0.495 - 3TET C54 100 4.427 4.165 0.519 - 3TET C55 101 4.417 4.074 0.252 - 3TET C56 102 4.411 4.021 0.123 - 3TET C57 103 4.239 3.684 0.200 - 3TET C58 104 4.302 3.579 0.133 - 3TET C59 105 4.241 3.459 0.137 - 3TET C60 106 4.113 3.444 0.199 - 3TET C61 107 4.045 3.545 0.256 - 3TET C62 108 4.110 3.665 0.260 - 3TET C63 109 3.906 3.530 0.314 - 3TET N3 110 3.821 3.612 0.229 - 3TET C64 111 3.880 3.583 0.457 - 3TET C65 112 4.459 3.850 -0.126 - 3TET C66 113 4.452 3.808 -0.260 - 3TET H39 114 4.116 3.745 -0.282 - 3TET H40 115 4.143 3.803 -0.037 - 3TET H41 116 4.286 3.812 0.419 - 3TET H42 117 4.374 4.245 0.467 - 3TET H43 118 4.531 4.163 0.485 - 3TET H44 119 4.434 4.196 0.624 - 3TET H45 120 4.450 4.176 0.269 - 3TET H46 121 4.452 4.090 0.050 - 3TET H47 122 4.399 3.592 0.085 - 3TET H48 123 4.300 3.379 0.093 - 3TET H49 124 4.074 3.344 0.180 - 3TET H50 125 4.066 3.748 0.316 - 3TET H51 126 3.876 3.426 0.302 - 3TET H52 127 3.832 3.712 0.248 - 3TET H53 128 3.940 3.528 0.530 - 3TET H54 129 3.774 3.588 0.485 - 3TET H55 130 3.923 3.684 0.466 - 3TET H56 131 4.554 3.885 -0.088 - 3TET H57 132 4.544 3.807 -0.317 - 4TET C67 133 3.754 3.567 0.121 - 4TET O7 134 3.742 3.448 0.094 - 4TET C68 135 3.698 3.654 0.027 - 4TET C69 136 3.766 3.772 -0.014 - 4TET C70 137 3.711 3.850 -0.113 - 4TET C71 138 3.585 3.819 -0.164 - 4TET C72 139 3.519 3.915 -0.252 - 4TET C73 140 3.499 4.050 -0.227 - 4TET C74 141 3.434 4.122 -0.329 - 4TET C75 142 3.400 4.072 -0.454 - 4TET O8 143 3.333 4.155 -0.546 - 4TET C76 144 3.325 4.115 -0.686 - 4TET C77 145 3.433 3.937 -0.475 - 4TET C78 146 3.489 3.856 -0.378 - 4TET C79 147 3.542 4.114 -0.103 - 4TET C80 148 3.614 4.238 -0.110 - 4TET C81 149 3.659 4.302 0.003 - 4TET C82 150 3.626 4.244 0.129 - 4TET C83 151 3.561 4.119 0.140 - 4TET C84 152 3.522 4.054 0.025 - 4TET C85 153 3.545 4.067 0.280 - 4TET N4 154 3.644 3.961 0.291 - 4TET C86 155 3.401 4.019 0.298 - 4TET C87 156 3.515 3.705 -0.121 - 4TET C88 157 3.571 3.616 -0.031 - 4TET H58 158 3.862 3.798 0.031 - 4TET H59 159 3.762 3.939 -0.148 - 4TET H60 160 3.427 4.228 -0.308 - 4TET H61 161 3.246 4.167 -0.743 - 4TET H62 162 3.292 4.012 -0.693 - 4TET H63 163 3.421 4.138 -0.736 - 4TET H64 164 3.416 3.883 -0.568 - 4TET H65 165 3.508 3.751 -0.399 - 4TET H66 166 3.629 4.287 -0.205 - 4TET H67 167 3.701 4.401 -0.009 - 4TET H68 168 3.657 4.296 0.219 - 4TET H69 169 3.477 3.955 0.026 - 4TET H70 170 3.558 4.144 0.358 - 4TET H71 171 3.648 3.894 0.214 - 4TET H72 172 3.336 4.105 0.278 - 4TET H73 173 3.379 3.974 0.395 - 4TET H74 174 3.383 3.933 0.234 - 4TET H75 175 3.416 3.690 -0.164 - 4TET H76 176 3.521 3.525 -0.002 - 5CAP C89 177 3.753 3.063 0.865 - 5CAP O9 178 3.845 3.087 0.756 - 5CAP H77 179 3.778 2.967 0.909 - 5CAP H78 180 3.649 3.048 0.837 - 5CAP H79 181 3.748 3.143 0.939 - 6CAP C90 182 3.990 4.171 0.328 - 6CAP C91 183 3.907 4.146 0.454 - 6CAP C92 184 3.886 4.272 0.535 - 6CAP C93 185 3.983 4.049 0.546 - 6CAP O10 186 3.782 4.087 0.435 - 6CAP C94 187 3.768 3.989 0.343 - 6CAP O11 188 3.855 3.909 0.313 - 6CAP H80 189 4.070 4.239 0.358 - 6CAP H81 190 3.931 4.217 0.249 - 6CAP H82 191 4.037 4.076 0.299 - 6CAP H83 192 3.825 4.346 0.481 - 6CAP H84 193 3.977 4.321 0.567 - 6CAP H85 194 3.831 4.235 0.622 - 6CAP H86 195 4.007 3.955 0.495 - 6CAP H87 196 4.079 4.094 0.574 - 6CAP H88 197 3.921 4.026 0.633 - 4.31907 4.31907 4.31907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252200.0 - 197 - 1TET C1 1 4.094 2.445 0.659 - 1TET O1 2 4.153 2.337 0.644 - 1TET C2 3 4.110 2.555 0.554 - 1TET C3 4 4.034 2.670 0.539 - 1TET C4 5 4.065 2.771 0.449 - 1TET C5 6 4.174 2.753 0.358 - 1TET C6 7 4.217 2.862 0.267 - 1TET C7 8 4.134 2.938 0.170 - 1TET C8 9 4.198 3.034 0.088 - 1TET C9 10 4.329 3.065 0.101 - 1TET O2 11 4.372 3.166 0.019 - 1TET C10 12 4.504 3.215 0.028 - 1TET C11 13 4.413 2.986 0.183 - 1TET C12 14 4.360 2.892 0.269 - 1TET C13 15 3.990 2.919 0.153 - 1TET C14 16 3.927 2.795 0.145 - 1TET C15 17 3.788 2.781 0.144 - 1TET C16 18 3.702 2.889 0.151 - 1TET C17 19 3.761 3.016 0.152 - 1TET C18 20 3.905 3.031 0.149 - 1TET C19 21 3.680 3.141 0.161 - 1TET N1 22 3.689 3.220 0.040 - 1TET C20 23 3.716 3.227 0.285 - 1TET C21 24 4.249 2.637 0.363 - 1TET C22 25 4.219 2.542 0.461 - 1TET H1 26 3.955 2.691 0.612 - 1TET H2 27 4.006 2.860 0.436 - 1TET H3 28 4.137 3.092 0.020 - 1TET H4 29 4.533 3.216 0.134 - 1TET H5 30 4.500 3.319 -0.010 - 1TET H6 31 4.578 3.163 -0.033 - 1TET H7 32 4.517 3.007 0.167 - 1TET H8 33 4.422 2.838 0.339 - 1TET H9 34 3.981 2.701 0.156 - 1TET H10 35 3.740 2.683 0.146 - 1TET H11 36 3.594 2.886 0.159 - 1TET H12 37 3.948 3.131 0.149 - 1TET H13 38 3.575 3.112 0.175 - 1TET H14 39 3.733 3.311 0.048 - 1TET H15 40 3.806 3.287 0.270 - 1TET H16 41 3.729 3.158 0.368 - 1TET H17 42 3.638 3.300 0.307 - 1TET H18 43 4.334 2.630 0.296 - 1TET H19 44 4.288 2.459 0.473 - 2TET C23 45 3.601 3.190 -0.064 - 2TET O3 46 3.532 3.088 -0.055 - 2TET C24 47 3.591 3.281 -0.188 - 2TET C25 48 3.677 3.387 -0.213 - 2TET C26 49 3.678 3.459 -0.336 - 2TET C27 50 3.586 3.418 -0.436 - 2TET C28 51 3.575 3.497 -0.564 - 2TET C29 52 3.685 3.558 -0.631 - 2TET C30 53 3.657 3.656 -0.733 - 2TET C31 54 3.531 3.692 -0.769 - 2TET O4 55 3.515 3.793 -0.860 - 2TET C32 56 3.390 3.795 -0.933 - 2TET C33 57 3.428 3.621 -0.702 - 2TET C34 58 3.444 3.531 -0.601 - 2TET C35 59 3.831 3.517 -0.618 - 2TET C36 60 3.864 3.391 -0.584 - 2TET C37 61 3.997 3.347 -0.576 - 2TET C38 62 4.094 3.440 -0.600 - 2TET C39 63 4.066 3.576 -0.628 - 2TET C40 64 3.936 3.614 -0.644 - 2TET C41 65 4.181 3.681 -0.635 - 2TET N2 66 4.189 3.734 -0.500 - 2TET C42 67 4.164 3.794 -0.728 - 2TET C43 68 3.504 3.308 -0.415 - 2TET C44 69 3.505 3.240 -0.296 - 2TET H20 70 3.750 3.425 -0.141 - 2TET H21 71 3.746 3.541 -0.358 - 2TET H22 72 3.736 3.701 -0.792 - 2TET H23 73 3.373 3.694 -0.970 - 2TET H24 74 3.399 3.853 -1.025 - 2TET H25 75 3.318 3.839 -0.864 - 2TET H26 76 3.324 3.651 -0.717 - 2TET H27 77 3.361 3.490 -0.545 - 2TET H28 78 3.792 3.310 -0.584 - 2TET H29 79 4.032 3.245 -0.557 - 2TET H30 80 4.198 3.406 -0.595 - 2TET H31 81 3.912 3.718 -0.663 - 2TET H32 82 4.274 3.628 -0.658 - 2TET H33 83 4.102 3.740 -0.449 - 2TET H34 84 4.258 3.849 -0.733 - 2TET H35 85 4.085 3.865 -0.701 - 2TET H36 86 4.132 3.766 -0.829 - 2TET H37 87 3.437 3.269 -0.492 - 2TET H38 88 3.439 3.155 -0.288 - 3TET C45 89 4.305 3.761 -0.432 - 3TET O5 90 4.417 3.742 -0.491 - 3TET C46 91 4.299 3.811 -0.292 - 3TET C47 92 4.180 3.826 -0.210 - 3TET C48 93 4.186 3.886 -0.087 - 3TET C49 94 4.310 3.928 -0.027 - 3TET C50 95 4.316 3.988 0.109 - 3TET C51 96 4.280 3.920 0.226 - 3TET C52 97 4.296 3.991 0.347 - 3TET C53 98 4.350 4.121 0.351 - 3TET O6 99 4.363 4.173 0.477 - 3TET C54 100 4.388 4.314 0.495 - 3TET C55 101 4.388 4.182 0.229 - 3TET C56 102 4.369 4.116 0.110 - 3TET C57 103 4.230 3.780 0.230 - 3TET C58 104 4.298 3.671 0.193 - 3TET C59 105 4.252 3.545 0.209 - 3TET C60 106 4.126 3.524 0.266 - 3TET C61 107 4.043 3.636 0.292 - 3TET C62 108 4.099 3.760 0.281 - 3TET C63 109 3.904 3.609 0.331 - 3TET N3 110 3.821 3.676 0.239 - 3TET C64 111 3.871 3.666 0.462 - 3TET C65 112 4.424 3.914 -0.110 - 3TET C66 113 4.420 3.854 -0.235 - 3TET H39 114 4.079 3.794 -0.236 - 3TET H40 115 4.093 3.902 -0.034 - 3TET H41 116 4.264 3.948 0.441 - 3TET H42 117 4.421 4.329 0.598 - 3TET H43 118 4.295 4.367 0.468 - 3TET H44 119 4.465 4.354 0.430 - 3TET H45 120 4.433 4.281 0.226 - 3TET H46 121 4.397 4.166 0.017 - 3TET H47 122 4.398 3.683 0.150 - 3TET H48 123 4.318 3.464 0.182 - 3TET H49 124 4.082 3.425 0.282 - 3TET H50 125 4.039 3.848 0.299 - 3TET H51 126 3.883 3.502 0.334 - 3TET H52 127 3.816 3.777 0.252 - 3TET H53 128 3.862 3.775 0.454 - 3TET H54 129 3.941 3.634 0.539 - 3TET H55 130 3.772 3.637 0.499 - 3TET H56 131 4.519 3.953 -0.075 - 3TET H57 132 4.509 3.839 -0.295 - 4TET C67 133 3.762 3.625 0.126 - 4TET O7 134 3.782 3.506 0.105 - 4TET C68 135 3.703 3.714 0.024 - 4TET C69 136 3.770 3.834 -0.009 - 4TET C70 137 3.715 3.915 -0.108 - 4TET C71 138 3.599 3.879 -0.183 - 4TET C72 139 3.546 3.968 -0.281 - 4TET C73 140 3.542 4.108 -0.279 - 4TET C74 141 3.483 4.174 -0.390 - 4TET C75 142 3.447 4.112 -0.507 - 4TET O8 143 3.385 4.192 -0.603 - 4TET C76 144 3.372 4.147 -0.741 - 4TET C77 145 3.455 3.976 -0.512 - 4TET C78 146 3.508 3.907 -0.402 - 4TET C79 147 3.562 4.188 -0.154 - 4TET C80 148 3.619 4.317 -0.166 - 4TET C81 149 3.634 4.400 -0.057 - 4TET C82 150 3.592 4.366 0.071 - 4TET C83 151 3.530 4.239 0.088 - 4TET C84 152 3.511 4.158 -0.029 - 4TET C85 153 3.511 4.190 0.228 - 4TET N4 154 3.603 4.077 0.255 - 4TET C86 155 3.366 4.146 0.247 - 4TET C87 156 3.542 3.756 -0.153 - 4TET C88 157 3.589 3.674 -0.051 - 4TET H58 158 3.855 3.868 0.050 - 4TET H59 159 3.761 4.013 -0.112 - 4TET H60 160 3.462 4.280 -0.390 - 4TET H61 161 3.307 4.059 -0.745 - 4TET H62 162 3.468 4.123 -0.789 - 4TET H63 163 3.327 4.225 -0.804 - 4TET H64 164 3.431 3.921 -0.603 - 4TET H65 165 3.510 3.800 -0.424 - 4TET H66 166 3.660 4.350 -0.261 - 4TET H67 167 3.663 4.504 -0.074 - 4TET H68 168 3.608 4.434 0.154 - 4TET H69 169 3.462 4.061 -0.019 - 4TET H70 170 3.534 4.274 0.294 - 4TET H71 171 3.573 3.984 0.225 - 4TET H72 172 3.293 4.217 0.212 - 4TET H73 173 3.346 4.130 0.354 - 4TET H74 174 3.338 4.060 0.185 - 4TET H75 175 3.457 3.715 -0.206 - 4TET H76 176 3.542 3.579 -0.034 - 5CAP C89 177 4.004 2.379 0.871 - 5CAP O9 178 4.006 2.478 0.768 - 5CAP H77 179 3.923 2.399 0.941 - 5CAP H78 180 4.102 2.375 0.921 - 5CAP H79 181 3.976 2.284 0.823 - 6CAP C90 182 3.983 4.173 0.149 - 6CAP C91 183 3.926 4.237 0.278 - 6CAP C92 184 3.928 4.391 0.275 - 6CAP C93 185 4.009 4.193 0.400 - 6CAP O10 186 3.789 4.216 0.298 - 6CAP C94 187 3.739 4.088 0.287 - 6CAP O11 188 3.799 3.982 0.311 - 6CAP H80 189 4.085 4.209 0.134 - 6CAP H81 190 3.914 4.200 0.069 - 6CAP H82 191 3.990 4.063 0.157 - 6CAP H83 192 3.867 4.419 0.188 - 6CAP H84 193 4.031 4.424 0.261 - 6CAP H85 194 3.888 4.429 0.369 - 6CAP H86 195 3.992 4.260 0.485 - 6CAP H87 196 4.005 4.088 0.429 - 6CAP H88 197 4.113 4.214 0.372 - 4.33589 4.33589 4.33589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252400.0 - 197 - 1TET C1 1 3.882 3.068 0.719 - 1TET O1 2 3.896 3.139 0.820 - 1TET C2 3 3.984 3.080 0.608 - 1TET C3 4 4.003 2.976 0.518 - 1TET C4 5 4.091 2.986 0.411 - 1TET C5 6 4.158 3.108 0.382 - 1TET C6 7 4.257 3.119 0.272 - 1TET C7 8 4.227 3.073 0.144 - 1TET C8 9 4.319 3.081 0.037 - 1TET C9 10 4.436 3.151 0.057 - 1TET O2 11 4.542 3.171 -0.032 - 1TET C10 12 4.521 3.123 -0.169 - 1TET C11 13 4.466 3.207 0.187 - 1TET C12 14 4.380 3.184 0.293 - 1TET C13 15 4.101 3.008 0.105 - 1TET C14 16 4.102 2.880 0.057 - 1TET C15 17 3.981 2.809 0.038 - 1TET C16 18 3.857 2.869 0.055 - 1TET C17 19 3.858 3.000 0.106 - 1TET C18 20 3.974 3.065 0.126 - 1TET C19 21 3.718 3.066 0.114 - 1TET N1 22 3.702 3.159 0.005 - 1TET C20 23 3.695 3.150 0.238 - 1TET C21 24 4.142 3.212 0.476 - 1TET C22 25 4.062 3.195 0.588 - 1TET H1 26 3.943 2.886 0.527 - 1TET H2 27 4.090 2.909 0.335 - 1TET H3 28 4.300 3.038 -0.061 - 1TET H4 29 4.616 3.142 -0.221 - 1TET H5 30 4.435 3.170 -0.218 - 1TET H6 31 4.500 3.016 -0.176 - 1TET H7 32 4.556 3.263 0.212 - 1TET H8 33 4.398 3.217 0.394 - 1TET H9 34 4.197 2.828 0.040 - 1TET H10 35 3.989 2.707 -0.001 - 1TET H11 36 3.767 2.810 0.049 - 1TET H12 37 3.975 3.166 0.169 - 1TET H13 38 3.635 2.995 0.117 - 1TET H14 39 3.700 3.260 0.024 - 1TET H15 40 3.709 3.092 0.330 - 1TET H16 41 3.596 3.195 0.229 - 1TET H17 42 3.772 3.226 0.241 - 1TET H18 43 4.204 3.301 0.471 - 1TET H19 44 4.053 3.277 0.659 - 2TET C23 45 3.654 3.121 -0.121 - 2TET O3 46 3.627 3.004 -0.137 - 2TET C24 47 3.622 3.221 -0.225 - 2TET C25 48 3.704 3.337 -0.241 - 2TET C26 49 3.681 3.425 -0.346 - 2TET C27 50 3.573 3.404 -0.442 - 2TET C28 51 3.546 3.502 -0.552 - 2TET C29 52 3.657 3.562 -0.627 - 2TET C30 53 3.623 3.654 -0.731 - 2TET C31 54 3.490 3.694 -0.756 - 2TET O4 55 3.465 3.797 -0.849 - 2TET C32 56 3.345 3.798 -0.921 - 2TET C33 57 3.387 3.627 -0.684 - 2TET C34 58 3.415 3.537 -0.584 - 2TET C35 59 3.800 3.520 -0.617 - 2TET C36 60 3.836 3.380 -0.627 - 2TET C37 61 3.971 3.345 -0.614 - 2TET C38 62 4.072 3.448 -0.597 - 2TET C39 63 4.035 3.582 -0.592 - 2TET C40 64 3.897 3.617 -0.597 - 2TET C41 65 4.139 3.684 -0.588 - 2TET N2 66 4.147 3.754 -0.459 - 2TET C42 67 4.118 3.790 -0.703 - 2TET C43 68 3.498 3.289 -0.423 - 2TET C44 69 3.512 3.202 -0.314 - 2TET H20 70 3.780 3.354 -0.164 - 2TET H21 71 3.731 3.520 -0.363 - 2TET H22 72 3.702 3.689 -0.795 - 2TET H23 73 3.328 3.697 -0.961 - 2TET H24 74 3.353 3.865 -1.007 - 2TET H25 75 3.260 3.829 -0.861 - 2TET H26 76 3.285 3.648 -0.716 - 2TET H27 77 3.337 3.480 -0.534 - 2TET H28 78 3.750 3.314 -0.642 - 2TET H29 79 4.007 3.243 -0.626 - 2TET H30 80 4.177 3.423 -0.604 - 2TET H31 81 3.864 3.718 -0.576 - 2TET H32 82 4.233 3.630 -0.602 - 2TET H33 83 4.076 3.727 -0.391 - 2TET H34 84 4.123 3.737 -0.798 - 2TET H35 85 4.199 3.864 -0.712 - 2TET H36 86 4.023 3.843 -0.699 - 2TET H37 87 3.412 3.277 -0.489 - 2TET H38 88 3.437 3.125 -0.301 - 3TET C45 89 4.267 3.806 -0.413 - 3TET O5 90 4.358 3.805 -0.497 - 3TET C46 91 4.286 3.856 -0.281 - 3TET C47 92 4.172 3.864 -0.195 - 3TET C48 93 4.187 3.891 -0.063 - 3TET C49 94 4.313 3.920 -0.010 - 3TET C50 95 4.331 3.951 0.131 - 3TET C51 96 4.293 3.861 0.231 - 3TET C52 97 4.320 3.889 0.372 - 3TET C53 98 4.377 4.011 0.409 - 3TET O6 99 4.426 4.027 0.537 - 3TET C54 100 4.388 3.932 0.644 - 3TET C55 101 4.407 4.099 0.309 - 3TET C56 102 4.385 4.071 0.174 - 3TET C57 103 4.239 3.727 0.198 - 3TET C58 104 4.306 3.636 0.121 - 3TET C59 105 4.271 3.503 0.102 - 3TET C60 106 4.155 3.458 0.162 - 3TET C61 107 4.077 3.547 0.237 - 3TET C62 108 4.125 3.680 0.262 - 3TET C63 109 3.940 3.502 0.284 - 3TET N3 110 3.834 3.578 0.220 - 3TET C64 111 3.922 3.524 0.430 - 3TET C65 112 4.429 3.913 -0.096 - 3TET C66 113 4.412 3.887 -0.232 - 3TET H39 114 4.068 3.838 -0.213 - 3TET H40 115 4.096 3.889 -0.004 - 3TET H41 116 4.288 3.808 0.435 - 3TET H42 117 4.280 3.937 0.664 - 3TET H43 118 4.441 3.954 0.737 - 3TET H44 119 4.413 3.829 0.619 - 3TET H45 120 4.462 4.188 0.336 - 3TET H46 121 4.409 4.151 0.103 - 3TET H47 122 4.392 3.667 0.061 - 3TET H48 123 4.329 3.443 0.033 - 3TET H49 124 4.117 3.357 0.154 - 3TET H50 125 4.064 3.745 0.324 - 3TET H51 126 3.935 3.394 0.268 - 3TET H52 127 3.824 3.676 0.244 - 3TET H53 128 4.001 3.488 0.497 - 3TET H54 129 3.832 3.478 0.472 - 3TET H55 130 3.917 3.632 0.449 - 3TET H56 131 4.528 3.932 -0.056 - 3TET H57 132 4.505 3.862 -0.282 - 4TET C67 133 3.781 3.537 0.096 - 4TET O7 134 3.777 3.415 0.072 - 4TET C68 135 3.728 3.632 -0.005 - 4TET C69 136 3.793 3.751 -0.040 - 4TET C70 137 3.737 3.847 -0.129 - 4TET C71 138 3.614 3.816 -0.188 - 4TET C72 139 3.545 3.910 -0.288 - 4TET C73 140 3.536 4.051 -0.270 - 4TET C74 141 3.479 4.131 -0.368 - 4TET C75 142 3.435 4.083 -0.493 - 4TET O8 143 3.398 4.174 -0.588 - 4TET C76 144 3.359 4.128 -0.719 - 4TET C77 145 3.447 3.945 -0.511 - 4TET C78 146 3.505 3.861 -0.412 - 4TET C79 147 3.578 4.114 -0.140 - 4TET C80 148 3.649 4.242 -0.151 - 4TET C81 149 3.673 4.318 -0.038 - 4TET C82 150 3.636 4.271 0.088 - 4TET C83 151 3.572 4.146 0.105 - 4TET C84 152 3.534 4.077 -0.016 - 4TET C85 153 3.543 4.093 0.243 - 4TET N4 154 3.614 3.966 0.259 - 4TET C86 155 3.397 4.074 0.270 - 4TET C87 156 3.545 3.695 -0.156 - 4TET C88 157 3.606 3.601 -0.072 - 4TET H58 158 3.893 3.778 -0.006 - 4TET H59 159 3.800 3.929 -0.162 - 4TET H60 160 3.477 4.240 -0.355 - 4TET H61 161 3.446 4.099 -0.778 - 4TET H62 162 3.304 4.201 -0.779 - 4TET H63 163 3.285 4.048 -0.708 - 4TET H64 164 3.429 3.897 -0.607 - 4TET H65 165 3.514 3.754 -0.431 - 4TET H66 166 3.681 4.282 -0.246 - 4TET H67 167 3.721 4.414 -0.054 - 4TET H68 168 3.655 4.336 0.172 - 4TET H69 169 3.476 3.985 -0.010 - 4TET H70 170 3.585 4.168 0.312 - 4TET H71 171 3.590 3.892 0.192 - 4TET H72 172 3.371 4.036 0.370 - 4TET H73 173 3.348 4.000 0.207 - 4TET H74 174 3.342 4.169 0.260 - 4TET H75 175 3.452 3.663 -0.202 - 4TET H76 176 3.568 3.501 -0.059 - 5CAP C89 177 3.732 2.934 0.832 - 5CAP O9 178 3.791 2.970 0.711 - 5CAP H77 179 3.805 2.899 0.906 - 5CAP H78 180 3.662 2.851 0.813 - 5CAP H79 181 3.672 3.015 0.874 - 6CAP C90 182 3.995 4.030 0.469 - 6CAP C91 183 3.937 4.107 0.349 - 6CAP C92 184 4.001 4.063 0.220 - 6CAP C93 185 3.940 4.259 0.374 - 6CAP O10 186 3.797 4.077 0.347 - 6CAP C94 187 3.745 3.965 0.292 - 6CAP O11 188 3.800 3.855 0.277 - 6CAP H80 189 4.102 4.049 0.482 - 6CAP H81 190 3.990 3.925 0.443 - 6CAP H82 191 3.935 4.048 0.559 - 6CAP H83 192 3.951 4.109 0.134 - 6CAP H84 193 4.007 3.954 0.206 - 6CAP H85 194 4.103 4.102 0.224 - 6CAP H86 195 3.908 4.315 0.286 - 6CAP H87 196 3.871 4.280 0.458 - 6CAP H88 197 4.040 4.289 0.402 - 4.31395 4.31395 4.31395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252800.0 - 197 - 1TET C1 1 3.857 3.032 0.731 - 1TET O1 2 3.859 3.125 0.810 - 1TET C2 3 3.955 3.036 0.620 - 1TET C3 4 3.971 2.931 0.529 - 1TET C4 5 4.064 2.942 0.425 - 1TET C5 6 4.142 3.061 0.406 - 1TET C6 7 4.243 3.079 0.297 - 1TET C7 8 4.224 3.034 0.159 - 1TET C8 9 4.324 3.063 0.062 - 1TET C9 10 4.444 3.127 0.095 - 1TET O2 11 4.544 3.170 0.009 - 1TET C10 12 4.537 3.141 -0.130 - 1TET C11 13 4.462 3.166 0.229 - 1TET C12 14 4.364 3.142 0.328 - 1TET C13 15 4.102 2.979 0.108 - 1TET C14 16 4.105 2.869 0.023 - 1TET C15 17 3.985 2.822 -0.030 - 1TET C16 18 3.861 2.873 0.009 - 1TET C17 19 3.852 2.988 0.092 - 1TET C18 20 3.976 3.031 0.144 - 1TET C19 21 3.719 3.059 0.109 - 1TET N1 22 3.705 3.153 -0.006 - 1TET C20 23 3.713 3.126 0.245 - 1TET C21 24 4.128 3.163 0.508 - 1TET C22 25 4.031 3.152 0.608 - 1TET H1 26 3.922 2.835 0.544 - 1TET H2 27 4.071 2.854 0.362 - 1TET H3 28 4.312 3.037 -0.043 - 1TET H4 29 4.615 3.199 -0.180 - 1TET H5 30 4.437 3.169 -0.165 - 1TET H6 31 4.551 3.033 -0.147 - 1TET H7 32 4.544 3.228 0.267 - 1TET H8 33 4.392 3.168 0.430 - 1TET H9 34 4.198 2.816 0.006 - 1TET H10 35 3.984 2.741 -0.101 - 1TET H11 36 3.772 2.838 -0.041 - 1TET H12 37 3.979 3.123 0.203 - 1TET H13 38 3.637 2.986 0.104 - 1TET H14 39 3.736 3.250 -0.005 - 1TET H15 40 3.611 3.156 0.272 - 1TET H16 41 3.766 3.221 0.239 - 1TET H17 42 3.752 3.070 0.330 - 1TET H18 43 4.181 3.257 0.496 - 1TET H19 44 4.023 3.232 0.679 - 2TET C23 45 3.620 3.130 -0.111 - 2TET O3 46 3.556 3.022 -0.110 - 2TET C24 47 3.610 3.221 -0.224 - 2TET C25 48 3.698 3.326 -0.243 - 2TET C26 49 3.672 3.419 -0.343 - 2TET C27 50 3.567 3.409 -0.436 - 2TET C28 51 3.545 3.516 -0.540 - 2TET C29 52 3.649 3.571 -0.618 - 2TET C30 53 3.614 3.667 -0.709 - 2TET C31 54 3.485 3.700 -0.744 - 2TET O4 55 3.446 3.790 -0.843 - 2TET C32 56 3.544 3.837 -0.941 - 2TET C33 57 3.376 3.634 -0.676 - 2TET C34 58 3.409 3.548 -0.570 - 2TET C35 59 3.793 3.519 -0.616 - 2TET C36 60 3.826 3.379 -0.624 - 2TET C37 61 3.959 3.338 -0.644 - 2TET C38 62 4.061 3.440 -0.651 - 2TET C39 63 4.026 3.577 -0.640 - 2TET C40 64 3.894 3.615 -0.626 - 2TET C41 65 4.135 3.685 -0.654 - 2TET N2 66 4.157 3.757 -0.524 - 2TET C42 67 4.091 3.795 -0.753 - 2TET C43 68 3.475 3.305 -0.412 - 2TET C44 69 3.498 3.216 -0.308 - 2TET H20 70 3.782 3.337 -0.176 - 2TET H21 71 3.747 3.497 -0.355 - 2TET H22 72 3.698 3.710 -0.764 - 2TET H23 73 3.627 3.883 -0.887 - 2TET H24 74 3.497 3.911 -1.006 - 2TET H25 75 3.580 3.751 -0.997 - 2TET H26 76 3.272 3.641 -0.710 - 2TET H27 77 3.332 3.499 -0.511 - 2TET H28 78 3.749 3.305 -0.607 - 2TET H29 79 3.976 3.232 -0.660 - 2TET H30 80 4.167 3.420 -0.645 - 2TET H31 81 3.868 3.721 -0.627 - 2TET H32 82 4.226 3.635 -0.689 - 2TET H33 83 4.076 3.771 -0.464 - 2TET H34 84 4.066 3.756 -0.851 - 2TET H35 85 4.172 3.867 -0.771 - 2TET H36 86 4.006 3.852 -0.713 - 2TET H37 87 3.390 3.288 -0.479 - 2TET H38 88 3.421 3.139 -0.303 - 3TET C45 89 4.284 3.781 -0.469 - 3TET O5 90 4.390 3.758 -0.535 - 3TET C46 91 4.298 3.838 -0.335 - 3TET C47 92 4.192 3.827 -0.248 - 3TET C48 93 4.205 3.862 -0.116 - 3TET C49 94 4.323 3.915 -0.069 - 3TET C50 95 4.334 3.955 0.070 - 3TET C51 96 4.309 3.863 0.179 - 3TET C52 97 4.302 3.918 0.308 - 3TET C53 98 4.332 4.049 0.343 - 3TET O6 99 4.336 4.084 0.475 - 3TET C54 100 4.407 4.208 0.505 - 3TET C55 101 4.352 4.133 0.239 - 3TET C56 102 4.355 4.089 0.102 - 3TET C57 103 4.278 3.716 0.160 - 3TET C58 104 4.364 3.626 0.093 - 3TET C59 105 4.334 3.490 0.090 - 3TET C60 106 4.208 3.449 0.140 - 3TET C61 107 4.114 3.540 0.195 - 3TET C62 108 4.154 3.669 0.217 - 3TET C63 109 3.976 3.486 0.226 - 3TET N3 110 3.876 3.579 0.182 - 3TET C64 111 3.953 3.474 0.381 - 3TET C65 112 4.430 3.934 -0.160 - 3TET C66 113 4.415 3.897 -0.293 - 3TET H39 114 4.097 3.785 -0.282 - 3TET H40 115 4.122 3.841 -0.049 - 3TET H41 116 4.273 3.855 0.391 - 3TET H42 117 4.423 4.225 0.612 - 3TET H43 118 4.346 4.292 0.469 - 3TET H44 119 4.502 4.217 0.452 - 3TET H45 120 4.363 4.239 0.257 - 3TET H46 121 4.372 4.159 0.021 - 3TET H47 122 4.458 3.660 0.048 - 3TET H48 123 4.405 3.422 0.045 - 3TET H49 124 4.176 3.344 0.141 - 3TET H50 125 4.084 3.736 0.264 - 3TET H51 126 3.955 3.392 0.177 - 3TET H52 127 3.874 3.670 0.229 - 3TET H53 128 3.855 3.433 0.407 - 3TET H54 129 3.960 3.575 0.424 - 3TET H55 130 4.032 3.413 0.424 - 3TET H56 131 4.520 3.984 -0.125 - 3TET H57 132 4.492 3.925 -0.365 - 4TET C67 133 3.782 3.552 0.087 - 4TET O7 134 3.764 3.436 0.058 - 4TET C68 135 3.726 3.655 -0.004 - 4TET C69 136 3.786 3.781 -0.037 - 4TET C70 137 3.732 3.865 -0.131 - 4TET C71 138 3.603 3.843 -0.191 - 4TET C72 139 3.538 3.939 -0.285 - 4TET C73 140 3.538 4.082 -0.278 - 4TET C74 141 3.483 4.162 -0.385 - 4TET C75 142 3.433 4.092 -0.501 - 4TET O8 143 3.374 4.170 -0.598 - 4TET C76 144 3.355 4.125 -0.729 - 4TET C77 145 3.432 3.953 -0.504 - 4TET C78 146 3.489 3.881 -0.400 - 4TET C79 147 3.588 4.159 -0.160 - 4TET C80 148 3.652 4.276 -0.175 - 4TET C81 149 3.696 4.355 -0.062 - 4TET C82 150 3.667 4.314 0.066 - 4TET C83 151 3.604 4.189 0.089 - 4TET C84 152 3.555 4.119 -0.025 - 4TET C85 153 3.593 4.142 0.229 - 4TET N4 154 3.648 4.008 0.229 - 4TET C86 155 3.450 4.148 0.279 - 4TET C87 156 3.536 3.727 -0.149 - 4TET C88 157 3.597 3.633 -0.063 - 4TET H58 158 3.878 3.803 0.017 - 4TET H59 159 3.798 3.947 -0.158 - 4TET H60 160 3.479 4.270 -0.375 - 4TET H61 161 3.330 4.210 -0.793 - 4TET H62 162 3.277 4.049 -0.731 - 4TET H63 163 3.451 4.086 -0.766 - 4TET H64 164 3.394 3.898 -0.590 - 4TET H65 165 3.494 3.773 -0.407 - 4TET H66 166 3.668 4.320 -0.273 - 4TET H67 167 3.747 4.449 -0.077 - 4TET H68 168 3.704 4.379 0.143 - 4TET H69 169 3.487 4.034 -0.019 - 4TET H70 170 3.653 4.210 0.290 - 4TET H71 171 3.672 3.970 0.137 - 4TET H72 172 3.413 4.250 0.271 - 4TET H73 173 3.451 4.114 0.384 - 4TET H74 174 3.385 4.078 0.226 - 4TET H75 175 3.438 3.707 -0.193 - 4TET H76 176 3.550 3.537 -0.054 - 5CAP C89 177 3.704 2.911 0.873 - 5CAP O9 178 3.771 2.925 0.742 - 5CAP H77 179 3.678 2.806 0.886 - 5CAP H78 180 3.613 2.971 0.878 - 5CAP H79 181 3.768 2.935 0.958 - 6CAP C90 182 3.831 3.844 0.593 - 6CAP C91 183 3.851 3.989 0.538 - 6CAP C92 184 3.976 4.003 0.459 - 6CAP C93 185 3.840 4.091 0.651 - 6CAP O10 186 3.748 4.026 0.447 - 6CAP C94 187 3.722 3.957 0.331 - 6CAP O11 188 3.766 3.848 0.305 - 6CAP H80 189 3.907 3.781 0.546 - 6CAP H81 190 3.733 3.806 0.561 - 6CAP H82 191 3.841 3.835 0.701 - 6CAP H83 192 3.994 3.922 0.386 - 6CAP H84 193 4.061 4.012 0.527 - 6CAP H85 194 3.973 4.094 0.398 - 6CAP H86 195 3.738 4.094 0.690 - 6CAP H87 196 3.913 4.073 0.730 - 6CAP H88 197 3.850 4.196 0.621 - 4.32382 4.32382 4.32382 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 253000.0 - 197 - 1TET C1 1 4.228 2.902 0.764 - 1TET O1 2 4.156 2.983 0.816 - 1TET C2 3 4.184 2.839 0.636 - 1TET C3 4 4.266 2.759 0.558 - 1TET C4 5 4.226 2.699 0.436 - 1TET C5 6 4.100 2.719 0.385 - 1TET C6 7 4.056 2.659 0.257 - 1TET C7 8 4.001 2.739 0.157 - 1TET C8 9 3.942 2.678 0.044 - 1TET C9 10 3.930 2.541 0.023 - 1TET O2 11 3.867 2.490 -0.092 - 1TET C10 12 3.877 2.352 -0.122 - 1TET C11 13 3.977 2.461 0.122 - 1TET C12 14 4.041 2.518 0.237 - 1TET C13 15 3.991 2.890 0.160 - 1TET C14 16 4.107 2.968 0.174 - 1TET C15 17 4.112 3.107 0.162 - 1TET C16 18 3.986 3.173 0.137 - 1TET C17 19 3.870 3.094 0.116 - 1TET C18 20 3.873 2.954 0.132 - 1TET C19 21 3.729 3.155 0.100 - 1TET N1 22 3.720 3.243 -0.018 - 1TET C20 23 3.687 3.231 0.218 - 1TET C21 24 4.014 2.803 0.462 - 1TET C22 25 4.047 2.865 0.582 - 1TET H1 26 4.367 2.741 0.594 - 1TET H2 27 4.302 2.636 0.390 - 1TET H3 28 3.904 2.737 -0.039 - 1TET H4 29 3.979 2.314 -0.133 - 1TET H5 30 3.827 2.345 -0.219 - 1TET H6 31 3.826 2.285 -0.053 - 1TET H7 32 3.978 2.352 0.120 - 1TET H8 33 4.089 2.458 0.313 - 1TET H9 34 4.198 2.915 0.201 - 1TET H10 35 4.201 3.163 0.187 - 1TET H11 36 3.981 3.281 0.147 - 1TET H12 37 3.785 2.891 0.119 - 1TET H13 38 3.658 3.072 0.101 - 1TET H14 39 3.746 3.339 -0.002 - 1TET H15 40 3.671 3.163 0.303 - 1TET H16 41 3.591 3.276 0.194 - 1TET H17 42 3.758 3.308 0.247 - 1TET H18 43 3.913 2.829 0.433 - 1TET H19 44 3.973 2.929 0.629 - 2TET C23 45 3.700 3.199 -0.150 - 2TET O3 46 3.665 3.083 -0.174 - 2TET C24 47 3.703 3.297 -0.261 - 2TET C25 48 3.776 3.419 -0.261 - 2TET C26 49 3.768 3.512 -0.363 - 2TET C27 50 3.706 3.487 -0.484 - 2TET C28 51 3.704 3.579 -0.599 - 2TET C29 52 3.822 3.645 -0.652 - 2TET C30 53 3.800 3.743 -0.755 - 2TET C31 54 3.674 3.772 -0.809 - 2TET O4 55 3.673 3.867 -0.911 - 2TET C32 56 3.551 3.940 -0.925 - 2TET C33 57 3.561 3.706 -0.760 - 2TET C34 58 3.577 3.614 -0.657 - 2TET C35 59 3.962 3.613 -0.622 - 2TET C36 60 4.001 3.482 -0.603 - 2TET C37 61 4.132 3.450 -0.574 - 2TET C38 62 4.226 3.547 -0.567 - 2TET C39 63 4.190 3.683 -0.573 - 2TET C40 64 4.058 3.709 -0.608 - 2TET C41 65 4.291 3.796 -0.556 - 2TET N2 66 4.273 3.871 -0.433 - 2TET C42 67 4.286 3.887 -0.670 - 2TET C43 68 3.640 3.362 -0.495 - 2TET C44 69 3.639 3.270 -0.391 - 2TET H20 70 3.830 3.452 -0.173 - 2TET H21 71 3.808 3.610 -0.340 - 2TET H22 72 3.886 3.788 -0.803 - 2TET H23 73 3.482 3.885 -0.989 - 2TET H24 74 3.567 4.041 -0.965 - 2TET H25 75 3.508 3.962 -0.826 - 2TET H26 76 3.462 3.732 -0.798 - 2TET H27 77 3.491 3.565 -0.614 - 2TET H28 78 3.936 3.399 -0.623 - 2TET H29 79 4.158 3.345 -0.565 - 2TET H30 80 4.326 3.509 -0.547 - 2TET H31 81 4.034 3.813 -0.627 - 2TET H32 82 4.387 3.744 -0.552 - 2TET H33 83 4.195 3.843 -0.374 - 2TET H34 84 4.375 3.952 -0.671 - 2TET H35 85 4.196 3.949 -0.677 - 2TET H36 86 4.289 3.827 -0.762 - 2TET H37 87 3.591 3.329 -0.586 - 2TET H38 88 3.590 3.177 -0.421 - 3TET C45 89 4.375 3.939 -0.373 - 3TET O5 90 4.483 3.948 -0.431 - 3TET C46 91 4.367 3.992 -0.243 - 3TET C47 92 4.468 4.075 -0.195 - 3TET C48 93 4.471 4.119 -0.065 - 3TET C49 94 4.358 4.094 0.017 - 3TET C50 95 4.347 4.151 0.154 - 3TET C51 96 4.307 4.071 0.255 - 3TET C52 97 4.280 4.127 0.384 - 3TET C53 98 4.320 4.266 0.404 - 3TET O6 99 4.340 4.331 0.526 - 3TET C54 100 4.393 4.243 0.626 - 3TET C55 101 4.355 4.344 0.293 - 3TET C56 102 4.373 4.285 0.171 - 3TET C57 103 4.289 3.927 0.245 - 3TET C58 104 4.385 3.847 0.190 - 3TET C59 105 4.365 3.706 0.181 - 3TET C60 106 4.248 3.648 0.217 - 3TET C61 107 4.137 3.729 0.258 - 3TET C62 108 4.159 3.868 0.270 - 3TET C63 109 4.006 3.665 0.295 - 3TET N3 110 3.916 3.700 0.188 - 3TET C64 111 3.945 3.723 0.420 - 3TET C65 112 4.246 4.022 -0.033 - 3TET C66 113 4.253 3.967 -0.163 - 3TET H39 114 4.553 4.099 -0.258 - 3TET H40 115 4.552 4.179 -0.025 - 3TET H41 116 4.240 4.066 0.464 - 3TET H42 117 4.453 4.303 0.695 - 3TET H43 118 4.458 4.167 0.582 - 3TET H44 119 4.316 4.192 0.686 - 3TET H45 120 4.380 4.449 0.304 - 3TET H46 121 4.408 4.342 0.086 - 3TET H47 122 4.481 3.885 0.155 - 3TET H48 123 4.447 3.655 0.132 - 3TET H49 124 4.226 3.541 0.206 - 3TET H50 125 4.084 3.930 0.317 - 3TET H51 126 4.011 3.556 0.302 - 3TET H52 127 3.890 3.797 0.169 - 3TET H53 128 4.007 3.706 0.508 - 3TET H54 129 3.850 3.674 0.440 - 3TET H55 130 3.929 3.832 0.415 - 3TET H56 131 4.155 4.005 0.023 - 3TET H57 132 4.179 3.894 -0.193 - 4TET C67 133 3.858 3.607 0.103 - 4TET O7 134 3.891 3.491 0.090 - 4TET C68 135 3.754 3.654 0.003 - 4TET C69 136 3.641 3.575 -0.016 - 4TET C70 137 3.540 3.615 -0.104 - 4TET C71 138 3.553 3.737 -0.169 - 4TET C72 139 3.442 3.787 -0.259 - 4TET C73 140 3.373 3.906 -0.239 - 4TET C74 141 3.259 3.936 -0.318 - 4TET C75 142 3.224 3.850 -0.424 - 4TET O8 143 3.118 3.867 -0.510 - 4TET C76 144 3.000 3.927 -0.451 - 4TET C77 145 3.294 3.733 -0.442 - 4TET C78 146 3.403 3.708 -0.365 - 4TET C79 147 3.398 4.002 -0.132 - 4TET C80 148 3.401 4.137 -0.159 - 4TET C81 149 3.424 4.231 -0.062 - 4TET C82 150 3.456 4.190 0.065 - 4TET C83 151 3.444 4.054 0.104 - 4TET C84 152 3.417 3.963 0.003 - 4TET C85 153 3.497 4.019 0.240 - 4TET N4 154 3.624 3.956 0.228 - 4TET C86 155 3.403 3.930 0.328 - 4TET C87 156 3.666 3.816 -0.147 - 4TET C88 157 3.768 3.773 -0.063 - 4TET H58 158 3.617 3.484 0.039 - 4TET H59 159 3.446 3.563 -0.113 - 4TET H60 160 3.209 4.031 -0.300 - 4TET H61 161 2.910 3.911 -0.512 - 4TET H62 162 3.016 4.035 -0.445 - 4TET H63 163 2.988 3.889 -0.350 - 4TET H64 164 3.264 3.658 -0.514 - 4TET H65 165 3.464 3.623 -0.398 - 4TET H66 166 3.393 4.166 -0.263 - 4TET H67 167 3.422 4.336 -0.089 - 4TET H68 168 3.482 4.273 0.129 - 4TET H69 169 3.413 3.860 0.036 - 4TET H70 170 3.522 4.109 0.296 - 4TET H71 171 3.626 3.854 0.232 - 4TET H72 172 3.388 3.831 0.284 - 4TET H73 173 3.305 3.979 0.336 - 4TET H74 174 3.439 3.927 0.430 - 4TET H75 175 3.676 3.912 -0.197 - 4TET H76 176 3.855 3.836 -0.043 - 5CAP C89 177 4.382 2.907 0.944 - 5CAP O9 178 4.350 2.866 0.806 - 5CAP H77 179 4.306 2.867 1.011 - 5CAP H78 180 4.380 3.016 0.954 - 5CAP H79 181 4.480 2.872 0.978 - 6CAP C90 182 3.982 4.232 0.207 - 6CAP C91 183 3.844 4.226 0.129 - 6CAP C92 184 3.866 4.187 -0.018 - 6CAP C93 185 3.789 4.367 0.129 - 6CAP O10 186 3.743 4.147 0.196 - 6CAP C94 187 3.739 4.022 0.191 - 6CAP O11 188 3.834 3.954 0.170 - 6CAP H80 189 4.028 4.133 0.222 - 6CAP H81 190 3.970 4.275 0.306 - 6CAP H82 191 4.050 4.301 0.156 - 6CAP H83 192 3.929 4.265 -0.062 - 6CAP H84 193 3.773 4.175 -0.073 - 6CAP H85 194 3.925 4.095 -0.020 - 6CAP H86 195 3.865 4.441 0.098 - 6CAP H87 196 3.703 4.381 0.064 - 6CAP H88 197 3.754 4.394 0.228 - 4.34089 4.34089 4.34089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 253400.0 - 197 - 1TET C1 1 4.103 2.507 0.633 - 1TET O1 2 4.156 2.403 0.600 - 1TET C2 3 4.123 2.623 0.541 - 1TET C3 4 4.046 2.739 0.552 - 1TET C4 5 4.075 2.852 0.468 - 1TET C5 6 4.172 2.849 0.373 - 1TET C6 7 4.205 2.966 0.294 - 1TET C7 8 4.113 3.036 0.209 - 1TET C8 9 4.158 3.148 0.136 - 1TET C9 10 4.292 3.175 0.134 - 1TET O2 11 4.340 3.264 0.045 - 1TET C10 12 4.469 3.244 -0.011 - 1TET C11 13 4.379 3.115 0.222 - 1TET C12 14 4.337 3.015 0.308 - 1TET C13 15 3.969 3.005 0.203 - 1TET C14 16 3.923 2.877 0.181 - 1TET C15 17 3.787 2.855 0.151 - 1TET C16 18 3.693 2.962 0.154 - 1TET C17 19 3.737 3.095 0.192 - 1TET C18 20 3.877 3.111 0.214 - 1TET C19 21 3.633 3.197 0.192 - 1TET N1 22 3.639 3.265 0.062 - 1TET C20 23 3.639 3.296 0.310 - 1TET C21 24 4.246 2.730 0.357 - 1TET C22 25 4.225 2.619 0.437 - 1TET H1 26 3.957 2.740 0.613 - 1TET H2 27 4.009 2.937 0.473 - 1TET H3 28 4.093 3.198 0.066 - 1TET H4 29 4.482 3.325 -0.085 - 1TET H5 30 4.473 3.149 -0.064 - 1TET H6 31 4.547 3.258 0.063 - 1TET H7 32 4.482 3.150 0.233 - 1TET H8 33 4.399 2.976 0.389 - 1TET H9 34 3.990 2.793 0.170 - 1TET H10 35 3.750 2.756 0.126 - 1TET H11 36 3.593 2.938 0.119 - 1TET H12 37 3.913 3.213 0.226 - 1TET H13 38 3.533 3.155 0.198 - 1TET H14 39 3.703 3.345 0.058 - 1TET H15 40 3.740 3.336 0.321 - 1TET H16 41 3.621 3.246 0.406 - 1TET H17 42 3.571 3.381 0.299 - 1TET H18 43 4.323 2.717 0.282 - 1TET H19 44 4.279 2.526 0.425 - 2TET C23 45 3.585 3.225 -0.054 - 2TET O3 46 3.521 3.122 -0.051 - 2TET C24 47 3.595 3.300 -0.179 - 2TET C25 48 3.686 3.401 -0.217 - 2TET C26 49 3.683 3.469 -0.340 - 2TET C27 50 3.594 3.423 -0.438 - 2TET C28 51 3.579 3.498 -0.571 - 2TET C29 52 3.683 3.535 -0.656 - 2TET C30 53 3.648 3.610 -0.766 - 2TET C31 54 3.519 3.646 -0.802 - 2TET O4 55 3.513 3.719 -0.915 - 2TET C32 56 3.404 3.812 -0.926 - 2TET C33 57 3.415 3.601 -0.724 - 2TET C34 58 3.444 3.528 -0.607 - 2TET C35 59 3.824 3.491 -0.641 - 2TET C36 60 3.857 3.376 -0.579 - 2TET C37 61 3.997 3.338 -0.565 - 2TET C38 62 4.098 3.424 -0.596 - 2TET C39 63 4.067 3.548 -0.657 - 2TET C40 64 3.932 3.579 -0.674 - 2TET C41 65 4.178 3.640 -0.691 - 2TET N2 66 4.200 3.729 -0.577 - 2TET C42 67 4.146 3.737 -0.812 - 2TET C43 68 3.510 3.317 -0.408 - 2TET C44 69 3.511 3.256 -0.283 - 2TET H20 70 3.763 3.431 -0.146 - 2TET H21 71 3.753 3.547 -0.363 - 2TET H22 72 3.726 3.651 -0.832 - 2TET H23 73 3.368 3.851 -0.831 - 2TET H24 74 3.320 3.769 -0.981 - 2TET H25 75 3.428 3.900 -0.987 - 2TET H26 76 3.312 3.626 -0.747 - 2TET H27 77 3.364 3.499 -0.539 - 2TET H28 78 3.790 3.297 -0.546 - 2TET H29 79 4.012 3.239 -0.522 - 2TET H30 80 4.202 3.392 -0.585 - 2TET H31 81 3.903 3.676 -0.712 - 2TET H32 82 4.268 3.586 -0.717 - 2TET H33 83 4.118 3.761 -0.527 - 2TET H34 84 4.238 3.778 -0.855 - 2TET H35 85 4.084 3.822 -0.785 - 2TET H36 86 4.096 3.678 -0.888 - 2TET H37 87 3.437 3.280 -0.478 - 2TET H38 88 3.436 3.181 -0.262 - 3TET C45 89 4.324 3.755 -0.516 - 3TET O5 90 4.425 3.709 -0.566 - 3TET C46 91 4.317 3.820 -0.380 - 3TET C47 92 4.197 3.866 -0.317 - 3TET C48 93 4.194 3.922 -0.192 - 3TET C49 94 4.315 3.939 -0.118 - 3TET C50 95 4.315 4.011 0.010 - 3TET C51 96 4.278 3.956 0.132 - 3TET C52 97 4.284 4.032 0.250 - 3TET C53 98 4.339 4.168 0.251 - 3TET O6 99 4.351 4.256 0.356 - 3TET C54 100 4.371 4.191 0.483 - 3TET C55 101 4.382 4.219 0.128 - 3TET C56 102 4.370 4.143 0.007 - 3TET C57 103 4.252 3.808 0.154 - 3TET C58 104 4.346 3.707 0.129 - 3TET C59 105 4.319 3.575 0.162 - 3TET C60 106 4.201 3.546 0.219 - 3TET C61 107 4.107 3.645 0.247 - 3TET C62 108 4.137 3.779 0.223 - 3TET C63 109 3.969 3.609 0.309 - 3TET N3 110 3.855 3.680 0.240 - 3TET C64 111 3.963 3.634 0.461 - 3TET C65 112 4.436 3.892 -0.177 - 3TET C66 113 4.434 3.823 -0.305 - 3TET H39 114 4.103 3.849 -0.369 - 3TET H40 115 4.098 3.961 -0.158 - 3TET H41 116 4.258 3.981 0.343 - 3TET H42 117 4.419 4.264 0.550 - 3TET H43 118 4.444 4.111 0.476 - 3TET H44 119 4.276 4.158 0.526 - 3TET H45 120 4.426 4.317 0.122 - 3TET H46 121 4.399 4.193 -0.085 - 3TET H47 122 4.433 3.733 0.071 - 3TET H48 123 4.393 3.500 0.136 - 3TET H49 124 4.180 3.442 0.239 - 3TET H50 125 4.057 3.847 0.248 - 3TET H51 126 3.957 3.501 0.297 - 3TET H52 127 3.851 3.782 0.251 - 3TET H53 128 3.868 3.594 0.501 - 3TET H54 129 3.962 3.739 0.489 - 3TET H55 130 4.042 3.580 0.512 - 3TET H56 131 4.521 3.904 -0.111 - 3TET H57 132 4.525 3.781 -0.345 - 4TET C67 133 3.791 3.626 0.128 - 4TET O7 134 3.802 3.503 0.103 - 4TET C68 135 3.718 3.709 0.035 - 4TET C69 136 3.784 3.817 -0.026 - 4TET C70 137 3.724 3.887 -0.129 - 4TET C71 138 3.598 3.853 -0.183 - 4TET C72 139 3.542 3.933 -0.298 - 4TET C73 140 3.537 4.074 -0.303 - 4TET C74 141 3.470 4.133 -0.413 - 4TET C75 142 3.422 4.058 -0.518 - 4TET O8 143 3.375 4.127 -0.628 - 4TET C76 144 3.472 4.151 -0.728 - 4TET C77 145 3.432 3.922 -0.519 - 4TET C78 146 3.485 3.862 -0.407 - 4TET C79 147 3.591 4.164 -0.199 - 4TET C80 148 3.662 4.282 -0.239 - 4TET C81 149 3.699 4.379 -0.150 - 4TET C82 150 3.677 4.357 -0.008 - 4TET C83 151 3.611 4.245 0.034 - 4TET C84 152 3.559 4.156 -0.063 - 4TET C85 153 3.588 4.217 0.183 - 4TET N4 154 3.648 4.089 0.205 - 4TET C86 155 3.438 4.238 0.223 - 4TET C87 156 3.530 3.741 -0.122 - 4TET C88 157 3.591 3.669 -0.017 - 4TET H58 158 3.888 3.828 0.004 - 4TET H59 159 3.785 3.968 -0.169 - 4TET H60 160 3.459 4.240 -0.430 - 4TET H61 161 3.446 4.223 -0.805 - 4TET H62 162 3.491 4.051 -0.767 - 4TET H63 163 3.557 4.191 -0.674 - 4TET H64 164 3.406 3.862 -0.606 - 4TET H65 165 3.479 3.754 -0.402 - 4TET H66 166 3.691 4.299 -0.343 - 4TET H67 167 3.744 4.469 -0.191 - 4TET H68 168 3.722 4.422 0.066 - 4TET H69 169 3.506 4.071 -0.022 - 4TET H70 170 3.643 4.295 0.236 - 4TET H71 171 3.675 4.034 0.123 - 4TET H72 172 3.390 4.328 0.185 - 4TET H73 173 3.432 4.247 0.332 - 4TET H74 174 3.381 4.150 0.190 - 4TET H75 175 3.439 3.703 -0.167 - 4TET H76 176 3.544 3.576 0.016 - 5CAP C89 177 4.038 2.404 0.836 - 5CAP O9 178 4.034 2.516 0.751 - 5CAP H77 179 3.976 2.323 0.795 - 5CAP H78 180 3.998 2.433 0.933 - 5CAP H79 181 4.138 2.366 0.857 - 6CAP C90 182 3.960 4.102 0.503 - 6CAP C91 183 3.807 4.076 0.527 - 6CAP C92 184 3.750 4.164 0.647 - 6CAP C93 185 3.776 3.928 0.559 - 6CAP O10 186 3.738 4.130 0.417 - 6CAP C94 187 3.736 4.064 0.300 - 6CAP O11 188 3.805 3.968 0.270 - 6CAP H80 189 4.027 4.062 0.579 - 6CAP H81 190 3.975 4.210 0.499 - 6CAP H82 191 3.995 4.052 0.413 - 6CAP H83 192 3.641 4.155 0.657 - 6CAP H84 193 3.781 4.267 0.628 - 6CAP H85 194 3.800 4.146 0.742 - 6CAP H86 195 3.676 3.912 0.602 - 6CAP H87 196 3.787 3.863 0.473 - 6CAP H88 197 3.843 3.888 0.635 - 4.32672 4.32672 4.32672 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 253600.0 - 197 - 1TET C1 1 3.995 2.994 0.887 - 1TET O1 2 3.893 3.049 0.920 - 1TET C2 3 4.041 3.014 0.749 - 1TET C3 4 4.159 2.952 0.714 - 1TET C4 5 4.210 2.965 0.580 - 1TET C5 6 4.143 3.041 0.484 - 1TET C6 7 4.198 3.062 0.348 - 1TET C7 8 4.118 3.063 0.227 - 1TET C8 9 4.185 3.088 0.104 - 1TET C9 10 4.312 3.123 0.094 - 1TET O2 11 4.355 3.141 -0.035 - 1TET C10 12 4.502 3.155 -0.056 - 1TET C11 13 4.392 3.124 0.208 - 1TET C12 14 4.330 3.094 0.333 - 1TET C13 15 3.980 3.013 0.216 - 1TET C14 16 3.941 2.892 0.283 - 1TET C15 17 3.818 2.840 0.263 - 1TET C16 18 3.730 2.899 0.169 - 1TET C17 19 3.757 3.030 0.115 - 1TET C18 20 3.884 3.083 0.138 - 1TET C19 21 3.647 3.097 0.044 - 1TET N1 22 3.691 3.166 -0.077 - 1TET C20 23 3.581 3.199 0.138 - 1TET C21 24 4.020 3.097 0.524 - 1TET C22 25 3.971 3.088 0.653 - 1TET H1 26 4.216 2.887 0.781 - 1TET H2 27 4.303 2.920 0.546 - 1TET H3 28 4.128 3.088 0.012 - 1TET H4 29 4.525 3.143 -0.162 - 1TET H5 30 4.549 3.073 -0.001 - 1TET H6 31 4.530 3.254 -0.019 - 1TET H7 32 4.488 3.174 0.203 - 1TET H8 33 4.392 3.115 0.420 - 1TET H9 34 4.011 2.844 0.350 - 1TET H10 35 3.771 2.756 0.315 - 1TET H11 36 3.634 2.848 0.158 - 1TET H12 37 3.914 3.180 0.097 - 1TET H13 38 3.568 3.025 0.017 - 1TET H14 39 3.717 3.264 -0.061 - 1TET H15 40 3.543 3.149 0.228 - 1TET H16 41 3.495 3.248 0.092 - 1TET H17 42 3.652 3.272 0.177 - 1TET H18 43 3.967 3.162 0.454 - 1TET H19 44 3.889 3.151 0.688 - 2TET C23 45 3.674 3.124 -0.206 - 2TET O3 46 3.617 3.014 -0.215 - 2TET C24 47 3.663 3.225 -0.315 - 2TET C25 48 3.705 3.360 -0.303 - 2TET C26 49 3.688 3.452 -0.403 - 2TET C27 50 3.637 3.415 -0.528 - 2TET C28 51 3.608 3.510 -0.634 - 2TET C29 52 3.704 3.577 -0.716 - 2TET C30 53 3.658 3.679 -0.798 - 2TET C31 54 3.526 3.719 -0.798 - 2TET O4 55 3.502 3.826 -0.879 - 2TET C32 56 3.363 3.872 -0.900 - 2TET C33 57 3.431 3.657 -0.723 - 2TET C34 58 3.470 3.548 -0.648 - 2TET C35 59 3.846 3.534 -0.712 - 2TET C36 60 3.878 3.400 -0.712 - 2TET C37 61 4.017 3.364 -0.695 - 2TET C38 62 4.116 3.463 -0.673 - 2TET C39 63 4.081 3.597 -0.690 - 2TET C40 64 3.945 3.633 -0.706 - 2TET C41 65 4.190 3.704 -0.697 - 2TET N2 66 4.208 3.768 -0.570 - 2TET C42 67 4.162 3.814 -0.805 - 2TET C43 68 3.590 3.285 -0.545 - 2TET C44 69 3.601 3.193 -0.437 - 2TET H20 70 3.761 3.393 -0.215 - 2TET H21 71 3.718 3.555 -0.392 - 2TET H22 72 3.726 3.732 -0.864 - 2TET H23 73 3.359 3.951 -0.976 - 2TET H24 74 3.320 3.906 -0.805 - 2TET H25 75 3.298 3.791 -0.933 - 2TET H26 76 3.328 3.689 -0.726 - 2TET H27 77 3.400 3.489 -0.589 - 2TET H28 78 3.801 3.325 -0.728 - 2TET H29 79 4.039 3.261 -0.672 - 2TET H30 80 4.220 3.435 -0.653 - 2TET H31 81 3.918 3.738 -0.704 - 2TET H32 82 4.287 3.664 -0.730 - 2TET H33 83 4.151 3.748 -0.488 - 2TET H34 84 4.088 3.882 -0.764 - 2TET H35 85 4.137 3.774 -0.904 - 2TET H36 86 4.251 3.875 -0.815 - 2TET H37 87 3.541 3.254 -0.637 - 2TET H38 88 3.567 3.091 -0.453 - 3TET C45 89 4.316 3.844 -0.530 - 3TET O5 90 4.409 3.862 -0.614 - 3TET C46 91 4.339 3.872 -0.383 - 3TET C47 92 4.230 3.853 -0.291 - 3TET C48 93 4.246 3.884 -0.153 - 3TET C49 94 4.371 3.922 -0.105 - 3TET C50 95 4.378 3.958 0.036 - 3TET C51 96 4.330 3.870 0.137 - 3TET C52 97 4.318 3.923 0.269 - 3TET C53 98 4.356 4.056 0.307 - 3TET O6 99 4.355 4.116 0.429 - 3TET C54 100 4.352 4.035 0.551 - 3TET C55 101 4.424 4.132 0.207 - 3TET C56 102 4.432 4.084 0.071 - 3TET C57 103 4.287 3.730 0.107 - 3TET C58 104 4.376 3.644 0.044 - 3TET C59 105 4.337 3.508 0.019 - 3TET C60 106 4.211 3.466 0.061 - 3TET C61 107 4.120 3.551 0.126 - 3TET C62 108 4.161 3.683 0.156 - 3TET C63 109 3.981 3.504 0.173 - 3TET N3 110 3.887 3.599 0.116 - 3TET C64 111 3.963 3.503 0.319 - 3TET C65 112 4.479 3.944 -0.196 - 3TET C66 113 4.463 3.913 -0.331 - 3TET H39 114 4.129 3.834 -0.326 - 3TET H40 115 4.165 3.882 -0.081 - 3TET H41 116 4.287 3.859 0.351 - 3TET H42 117 4.328 4.102 0.634 - 3TET H43 118 4.451 3.996 0.575 - 3TET H44 119 4.276 3.958 0.548 - 3TET H45 120 4.465 4.228 0.236 - 3TET H46 121 4.478 4.143 -0.009 - 3TET H47 122 4.472 3.674 0.005 - 3TET H48 123 4.411 3.445 -0.030 - 3TET H49 124 4.194 3.364 0.029 - 3TET H50 125 4.096 3.746 0.216 - 3TET H51 126 3.970 3.402 0.137 - 3TET H52 127 3.889 3.696 0.147 - 3TET H53 128 3.975 3.599 0.370 - 3TET H54 129 4.029 3.426 0.360 - 3TET H55 130 3.859 3.472 0.329 - 3TET H56 131 4.571 3.987 -0.159 - 3TET H57 132 4.546 3.920 -0.400 - 4TET C67 133 3.789 3.565 0.036 - 4TET O7 134 3.765 3.447 0.009 - 4TET C68 135 3.717 3.672 -0.035 - 4TET C69 136 3.775 3.796 -0.063 - 4TET C70 137 3.718 3.889 -0.141 - 4TET C71 138 3.593 3.861 -0.202 - 4TET C72 139 3.531 3.958 -0.294 - 4TET C73 140 3.521 4.097 -0.266 - 4TET C74 141 3.465 4.182 -0.369 - 4TET C75 142 3.421 4.140 -0.495 - 4TET O8 143 3.357 4.219 -0.584 - 4TET C76 144 3.345 4.178 -0.720 - 4TET C77 145 3.440 4.003 -0.524 - 4TET C78 146 3.484 3.912 -0.422 - 4TET C79 147 3.567 4.158 -0.137 - 4TET C80 148 3.634 4.280 -0.133 - 4TET C81 149 3.666 4.345 -0.011 - 4TET C82 150 3.641 4.274 0.108 - 4TET C83 151 3.576 4.147 0.107 - 4TET C84 152 3.541 4.093 -0.018 - 4TET C85 153 3.557 4.077 0.238 - 4TET N4 154 3.635 3.954 0.229 - 4TET C86 155 3.405 4.046 0.274 - 4TET C87 156 3.526 3.743 -0.171 - 4TET C88 157 3.585 3.653 -0.088 - 4TET H58 158 3.876 3.823 -0.035 - 4TET H59 159 3.765 3.978 -0.180 - 4TET H60 160 3.450 4.288 -0.351 - 4TET H61 161 3.301 4.260 -0.778 - 4TET H62 162 3.269 4.100 -0.723 - 4TET H63 163 3.445 4.150 -0.754 - 4TET H64 164 3.412 3.952 -0.615 - 4TET H65 165 3.494 3.807 -0.447 - 4TET H66 166 3.665 4.328 -0.226 - 4TET H67 167 3.708 4.444 -0.011 - 4TET H68 168 3.674 4.314 0.203 - 4TET H69 169 3.493 3.996 -0.019 - 4TET H70 170 3.597 4.143 0.316 - 4TET H71 171 3.656 3.914 0.138 - 4TET H72 172 3.407 3.994 0.370 - 4TET H73 173 3.369 3.973 0.199 - 4TET H74 174 3.336 4.130 0.283 - 4TET H75 175 3.427 3.735 -0.215 - 4TET H76 176 3.524 3.563 -0.077 - 5CAP C89 177 4.037 2.914 1.107 - 5CAP O9 178 4.072 2.919 0.967 - 5CAP H77 179 4.046 3.008 1.160 - 5CAP H78 180 4.102 2.845 1.162 - 5CAP H79 181 3.932 2.882 1.108 - 6CAP C90 182 3.744 3.810 0.615 - 6CAP C91 183 3.802 3.942 0.560 - 6CAP C92 184 3.956 3.928 0.532 - 6CAP C93 185 3.785 4.051 0.665 - 6CAP O10 186 3.726 3.983 0.445 - 6CAP C94 187 3.717 3.910 0.329 - 6CAP O11 188 3.783 3.809 0.300 - 6CAP H80 189 3.816 3.774 0.689 - 6CAP H81 190 3.731 3.739 0.533 - 6CAP H82 191 3.643 3.819 0.658 - 6CAP H83 192 3.989 4.017 0.477 - 6CAP H84 193 3.969 3.844 0.464 - 6CAP H85 194 4.021 3.917 0.620 - 6CAP H86 195 3.854 4.131 0.636 - 6CAP H87 196 3.684 4.092 0.675 - 6CAP H88 197 3.819 4.010 0.760 - 4.31742 4.31742 4.31742 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 253800.0 - 197 - 1TET C1 1 4.066 3.111 0.796 - 1TET O1 2 3.951 3.135 0.828 - 1TET C2 3 4.106 3.121 0.655 - 1TET C3 4 4.227 3.101 0.609 - 1TET C4 5 4.264 3.092 0.474 - 1TET C5 6 4.167 3.111 0.375 - 1TET C6 7 4.219 3.099 0.235 - 1TET C7 8 4.143 3.040 0.127 - 1TET C8 9 4.199 3.026 -0.006 - 1TET C9 10 4.330 3.070 -0.030 - 1TET O2 11 4.399 3.047 -0.142 - 1TET C10 12 4.339 2.977 -0.248 - 1TET C11 13 4.399 3.133 0.075 - 1TET C12 14 4.345 3.150 0.199 - 1TET C13 15 4.008 2.981 0.141 - 1TET C14 16 3.996 2.850 0.176 - 1TET C15 17 3.869 2.796 0.190 - 1TET C16 18 3.751 2.874 0.161 - 1TET C17 19 3.767 3.007 0.115 - 1TET C18 20 3.898 3.062 0.105 - 1TET C19 21 3.633 3.085 0.086 - 1TET N1 22 3.647 3.165 -0.034 - 1TET C20 23 3.623 3.181 0.208 - 1TET C21 24 4.037 3.147 0.418 - 1TET C22 25 4.006 3.139 0.554 - 1TET H1 26 4.307 3.099 0.682 - 1TET H2 27 4.367 3.064 0.451 - 1TET H3 28 4.133 2.982 -0.081 - 1TET H4 29 4.409 2.959 -0.330 - 1TET H5 30 4.259 3.035 -0.296 - 1TET H6 31 4.305 2.878 -0.217 - 1TET H7 32 4.501 3.168 0.073 - 1TET H8 33 4.405 3.209 0.268 - 1TET H9 34 4.085 2.795 0.203 - 1TET H10 35 3.865 2.695 0.230 - 1TET H11 36 3.655 2.826 0.176 - 1TET H12 37 3.909 3.161 0.062 - 1TET H13 38 3.551 3.012 0.083 - 1TET H14 39 3.707 3.247 -0.030 - 1TET H15 40 3.619 3.122 0.299 - 1TET H16 41 3.525 3.229 0.205 - 1TET H17 42 3.705 3.252 0.222 - 1TET H18 43 3.955 3.176 0.353 - 1TET H19 44 3.905 3.159 0.588 - 2TET C23 45 3.594 3.125 -0.154 - 2TET O3 46 3.513 3.030 -0.154 - 2TET C24 47 3.611 3.218 -0.270 - 2TET C25 48 3.675 3.341 -0.259 - 2TET C26 49 3.674 3.427 -0.375 - 2TET C27 50 3.609 3.396 -0.499 - 2TET C28 51 3.597 3.494 -0.613 - 2TET C29 52 3.710 3.540 -0.678 - 2TET C30 53 3.683 3.642 -0.779 - 2TET C31 54 3.560 3.684 -0.816 - 2TET O4 55 3.560 3.775 -0.912 - 2TET C32 56 3.435 3.802 -0.980 - 2TET C33 57 3.450 3.631 -0.754 - 2TET C34 58 3.469 3.541 -0.653 - 2TET C35 59 3.847 3.502 -0.652 - 2TET C36 60 3.887 3.365 -0.646 - 2TET C37 61 4.021 3.334 -0.642 - 2TET C38 62 4.116 3.434 -0.630 - 2TET C39 63 4.082 3.573 -0.629 - 2TET C40 64 3.946 3.601 -0.634 - 2TET C41 65 4.189 3.675 -0.619 - 2TET N2 66 4.188 3.723 -0.481 - 2TET C42 67 4.177 3.785 -0.726 - 2TET C43 68 3.543 3.273 -0.503 - 2TET C44 69 3.542 3.188 -0.389 - 2TET H20 70 3.737 3.371 -0.175 - 2TET H21 71 3.722 3.523 -0.368 - 2TET H22 72 3.770 3.680 -0.831 - 2TET H23 73 3.444 3.859 -1.072 - 2TET H24 74 3.370 3.855 -0.912 - 2TET H25 75 3.375 3.714 -1.006 - 2TET H26 76 3.345 3.659 -0.765 - 2TET H27 77 3.381 3.501 -0.603 - 2TET H28 78 3.810 3.288 -0.646 - 2TET H29 79 4.046 3.229 -0.640 - 2TET H30 80 4.221 3.405 -0.624 - 2TET H31 81 3.921 3.705 -0.622 - 2TET H32 82 4.283 3.627 -0.647 - 2TET H33 83 4.097 3.726 -0.435 - 2TET H34 84 4.087 3.844 -0.711 - 2TET H35 85 4.165 3.743 -0.826 - 2TET H36 86 4.269 3.844 -0.724 - 2TET H37 87 3.496 3.248 -0.597 - 2TET H38 88 3.483 3.096 -0.396 - 3TET C45 89 4.302 3.771 -0.416 - 3TET O5 90 4.406 3.772 -0.480 - 3TET C46 91 4.307 3.833 -0.283 - 3TET C47 92 4.190 3.821 -0.200 - 3TET C48 93 4.197 3.864 -0.067 - 3TET C49 94 4.310 3.926 -0.019 - 3TET C50 95 4.317 3.972 0.115 - 3TET C51 96 4.285 3.882 0.221 - 3TET C52 97 4.288 3.933 0.354 - 3TET C53 98 4.315 4.068 0.384 - 3TET O6 99 4.318 4.117 0.513 - 3TET C54 100 4.370 4.024 0.607 - 3TET C55 101 4.339 4.156 0.276 - 3TET C56 102 4.348 4.105 0.142 - 3TET C57 103 4.250 3.741 0.200 - 3TET C58 104 4.345 3.650 0.147 - 3TET C59 105 4.312 3.518 0.133 - 3TET C60 106 4.184 3.469 0.171 - 3TET C61 107 4.086 3.555 0.223 - 3TET C62 108 4.121 3.687 0.240 - 3TET C63 109 3.952 3.505 0.278 - 3TET N3 110 3.844 3.581 0.214 - 3TET C64 111 3.936 3.536 0.425 - 3TET C65 112 4.421 3.950 -0.105 - 3TET C66 113 4.417 3.904 -0.239 - 3TET H39 114 4.106 3.769 -0.246 - 3TET H40 115 4.109 3.846 -0.006 - 3TET H41 116 4.271 3.865 0.437 - 3TET H42 117 4.461 3.978 0.569 - 3TET H43 118 4.302 3.942 0.631 - 3TET H44 119 4.397 4.076 0.700 - 3TET H45 120 4.357 4.261 0.296 - 3TET H46 121 4.376 4.170 0.059 - 3TET H47 122 4.445 3.682 0.119 - 3TET H48 123 4.383 3.446 0.093 - 3TET H49 124 4.164 3.362 0.162 - 3TET H50 125 4.053 3.763 0.276 - 3TET H51 126 3.938 3.399 0.254 - 3TET H52 127 3.849 3.681 0.236 - 3TET H53 128 3.934 3.644 0.439 - 3TET H54 129 4.018 3.495 0.484 - 3TET H55 130 3.841 3.498 0.462 - 3TET H56 131 4.513 3.989 -0.063 - 3TET H57 132 4.502 3.927 -0.303 - 4TET C67 133 3.787 3.537 0.099 - 4TET O7 134 3.785 3.416 0.067 - 4TET C68 135 3.731 3.637 0.003 - 4TET C69 136 3.788 3.764 -0.006 - 4TET C70 137 3.721 3.853 -0.087 - 4TET C71 138 3.612 3.819 -0.170 - 4TET C72 139 3.557 3.914 -0.263 - 4TET C73 140 3.524 4.048 -0.231 - 4TET C74 141 3.462 4.126 -0.333 - 4TET C75 142 3.445 4.077 -0.461 - 4TET O8 143 3.390 4.163 -0.550 - 4TET C76 144 3.410 4.150 -0.691 - 4TET C77 145 3.489 3.949 -0.492 - 4TET C78 146 3.542 3.864 -0.395 - 4TET C79 147 3.547 4.115 -0.104 - 4TET C80 148 3.601 4.242 -0.101 - 4TET C81 149 3.612 4.312 0.015 - 4TET C82 150 3.577 4.254 0.136 - 4TET C83 151 3.523 4.125 0.144 - 4TET C84 152 3.512 4.056 0.018 - 4TET C85 153 3.476 4.072 0.275 - 4TET N4 154 3.548 3.951 0.300 - 4TET C86 155 3.328 4.033 0.272 - 4TET C87 156 3.561 3.691 -0.158 - 4TET C88 157 3.610 3.605 -0.066 - 4TET H58 158 3.866 3.800 0.059 - 4TET H59 159 3.755 3.956 -0.089 - 4TET H60 160 3.445 4.231 -0.312 - 4TET H61 161 3.373 4.060 -0.741 - 4TET H62 162 3.515 4.158 -0.721 - 4TET H63 163 3.352 4.231 -0.734 - 4TET H64 164 3.488 3.918 -0.597 - 4TET H65 165 3.573 3.762 -0.419 - 4TET H66 166 3.631 4.301 -0.187 - 4TET H67 167 3.647 4.414 0.020 - 4TET H68 168 3.593 4.312 0.228 - 4TET H69 169 3.474 3.955 0.015 - 4TET H70 170 3.491 4.140 0.359 - 4TET H71 171 3.522 3.872 0.240 - 4TET H72 172 3.268 4.125 0.271 - 4TET H73 173 3.294 3.973 0.356 - 4TET H74 174 3.307 3.974 0.182 - 4TET H75 175 3.469 3.660 -0.205 - 4TET H76 176 3.559 3.510 -0.057 - 5CAP C89 177 4.120 3.015 1.003 - 5CAP O9 178 4.162 3.075 0.880 - 5CAP H77 179 4.045 2.936 0.992 - 5CAP H78 180 4.075 3.087 1.074 - 5CAP H79 181 4.202 2.972 1.061 - 6CAP C90 182 3.948 3.988 0.461 - 6CAP C91 183 3.869 4.094 0.380 - 6CAP C92 184 3.930 4.101 0.239 - 6CAP C93 185 3.879 4.235 0.446 - 6CAP O10 186 3.730 4.063 0.385 - 6CAP C94 187 3.688 3.954 0.328 - 6CAP O11 188 3.749 3.853 0.305 - 6CAP H80 189 3.950 3.890 0.415 - 6CAP H81 190 3.899 3.984 0.559 - 6CAP H82 191 4.051 4.026 0.467 - 6CAP H83 192 3.885 4.179 0.176 - 6CAP H84 193 3.927 4.003 0.192 - 6CAP H85 194 4.037 4.124 0.251 - 6CAP H86 195 3.806 4.304 0.404 - 6CAP H87 196 3.869 4.235 0.555 - 6CAP H88 197 3.984 4.262 0.426 - 4.32919 4.32919 4.32919 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254000.0 - 197 - 1TET C1 1 3.914 3.131 0.769 - 1TET O1 2 3.795 3.161 0.773 - 1TET C2 3 3.977 3.118 0.636 - 1TET C3 4 4.110 3.065 0.622 - 1TET C4 5 4.175 3.071 0.502 - 1TET C5 6 4.115 3.111 0.384 - 1TET C6 7 4.179 3.113 0.254 - 1TET C7 8 4.115 3.063 0.135 - 1TET C8 9 4.181 3.063 0.019 - 1TET C9 10 4.307 3.113 -0.004 - 1TET O2 11 4.349 3.130 -0.126 - 1TET C10 12 4.488 3.149 -0.151 - 1TET C11 13 4.374 3.154 0.114 - 1TET C12 14 4.311 3.149 0.238 - 1TET C13 15 3.985 3.004 0.141 - 1TET C14 16 3.960 2.884 0.216 - 1TET C15 17 3.833 2.824 0.222 - 1TET C16 18 3.729 2.887 0.152 - 1TET C17 19 3.747 3.008 0.083 - 1TET C18 20 3.876 3.071 0.077 - 1TET C19 21 3.617 3.077 0.038 - 1TET N1 22 3.641 3.179 -0.065 - 1TET C20 23 3.563 3.154 0.158 - 1TET C21 24 3.991 3.169 0.398 - 1TET C22 25 3.923 3.174 0.520 - 1TET H1 26 4.158 3.031 0.713 - 1TET H2 27 4.279 3.041 0.505 - 1TET H3 28 4.120 3.023 -0.061 - 1TET H4 29 4.510 3.123 -0.255 - 1TET H5 30 4.555 3.091 -0.087 - 1TET H6 31 4.520 3.252 -0.132 - 1TET H7 32 4.478 3.189 0.107 - 1TET H8 33 4.369 3.186 0.322 - 1TET H9 34 4.048 2.836 0.257 - 1TET H10 35 3.813 2.730 0.273 - 1TET H11 36 3.627 2.850 0.156 - 1TET H12 37 3.888 3.175 0.049 - 1TET H13 38 3.540 3.004 0.011 - 1TET H14 39 3.710 3.251 -0.044 - 1TET H15 40 3.483 3.215 0.116 - 1TET H16 41 3.643 3.218 0.195 - 1TET H17 42 3.518 3.088 0.232 - 1TET H18 43 3.946 3.208 0.307 - 1TET H19 44 3.828 3.224 0.533 - 2TET C23 45 3.564 3.194 -0.179 - 2TET O3 46 3.458 3.135 -0.184 - 2TET C24 47 3.601 3.294 -0.282 - 2TET C25 48 3.705 3.389 -0.276 - 2TET C26 49 3.729 3.483 -0.380 - 2TET C27 50 3.652 3.481 -0.495 - 2TET C28 51 3.669 3.581 -0.598 - 2TET C29 52 3.787 3.594 -0.677 - 2TET C30 53 3.790 3.689 -0.784 - 2TET C31 54 3.685 3.776 -0.810 - 2TET O4 55 3.697 3.863 -0.912 - 2TET C32 56 3.578 3.894 -0.984 - 2TET C33 57 3.572 3.770 -0.725 - 2TET C34 58 3.570 3.676 -0.622 - 2TET C35 59 3.908 3.513 -0.661 - 2TET C36 60 3.910 3.373 -0.638 - 2TET C37 61 4.032 3.302 -0.631 - 2TET C38 62 4.151 3.374 -0.647 - 2TET C39 63 4.155 3.511 -0.660 - 2TET C40 64 4.030 3.581 -0.660 - 2TET C41 65 4.291 3.585 -0.669 - 2TET N2 66 4.299 3.656 -0.542 - 2TET C42 67 4.291 3.680 -0.790 - 2TET C43 68 3.544 3.389 -0.506 - 2TET C44 69 3.526 3.301 -0.402 - 2TET H20 70 3.767 3.387 -0.189 - 2TET H21 71 3.798 3.567 -0.374 - 2TET H22 72 3.871 3.697 -0.855 - 2TET H23 73 3.504 3.817 -0.962 - 2TET H24 74 3.595 3.899 -1.091 - 2TET H25 75 3.537 3.988 -0.946 - 2TET H26 76 3.486 3.836 -0.730 - 2TET H27 77 3.483 3.666 -0.558 - 2TET H28 78 3.818 3.316 -0.630 - 2TET H29 79 4.033 3.193 -0.618 - 2TET H30 80 4.248 3.328 -0.661 - 2TET H31 81 4.028 3.689 -0.653 - 2TET H32 82 4.371 3.509 -0.678 - 2TET H33 83 4.216 3.656 -0.485 - 2TET H34 84 4.203 3.745 -0.784 - 2TET H35 85 4.291 3.630 -0.886 - 2TET H36 86 4.381 3.743 -0.795 - 2TET H37 87 3.488 3.393 -0.599 - 2TET H38 88 3.445 3.232 -0.420 - 3TET C45 89 4.408 3.723 -0.490 - 3TET O5 90 4.522 3.716 -0.551 - 3TET C46 91 4.393 3.796 -0.361 - 3TET C47 92 4.270 3.808 -0.297 - 3TET C48 93 4.259 3.867 -0.166 - 3TET C49 94 4.376 3.923 -0.107 - 3TET C50 95 4.369 3.976 0.027 - 3TET C51 96 4.325 3.894 0.132 - 3TET C52 97 4.306 3.954 0.261 - 3TET C53 98 4.323 4.091 0.278 - 3TET O6 99 4.298 4.149 0.399 - 3TET C54 100 4.268 4.288 0.408 - 3TET C55 101 4.355 4.170 0.169 - 3TET C56 102 4.381 4.115 0.046 - 3TET C57 103 4.302 3.750 0.121 - 3TET C58 104 4.403 3.668 0.056 - 3TET C59 105 4.366 3.530 0.039 - 3TET C60 106 4.247 3.474 0.083 - 3TET C61 107 4.153 3.558 0.149 - 3TET C62 108 4.183 3.697 0.160 - 3TET C63 109 4.018 3.503 0.210 - 3TET N3 110 3.908 3.572 0.152 - 3TET C64 111 4.029 3.506 0.363 - 3TET C65 112 4.494 3.914 -0.172 - 3TET C66 113 4.508 3.851 -0.295 - 3TET H39 114 4.178 3.784 -0.349 - 3TET H40 115 4.163 3.861 -0.115 - 3TET H41 116 4.276 3.895 0.346 - 3TET H42 117 4.203 4.318 0.491 - 3TET H43 118 4.209 4.317 0.321 - 3TET H44 119 4.360 4.348 0.415 - 3TET H45 120 4.372 4.277 0.176 - 3TET H46 121 4.415 4.172 -0.040 - 3TET H47 122 4.499 3.708 0.025 - 3TET H48 123 4.436 3.462 -0.007 - 3TET H49 124 4.214 3.374 0.057 - 3TET H50 125 4.099 3.754 0.199 - 3TET H51 126 4.017 3.397 0.185 - 3TET H52 127 3.888 3.668 0.177 - 3TET H53 128 4.049 3.606 0.402 - 3TET H54 129 4.117 3.448 0.391 - 3TET H55 130 3.941 3.463 0.412 - 3TET H56 131 4.580 3.954 -0.118 - 3TET H57 132 4.603 3.829 -0.343 - 4TET C67 133 3.810 3.516 0.069 - 4TET O7 134 3.805 3.394 0.055 - 4TET C68 135 3.715 3.605 -0.004 - 4TET C69 136 3.757 3.736 -0.046 - 4TET C70 137 3.669 3.815 -0.116 - 4TET C71 138 3.537 3.770 -0.140 - 4TET C72 139 3.429 3.850 -0.211 - 4TET C73 140 3.411 3.990 -0.201 - 4TET C74 141 3.322 4.051 -0.280 - 4TET C75 142 3.247 3.979 -0.377 - 4TET O8 143 3.154 4.045 -0.458 - 4TET C76 144 3.169 4.188 -0.477 - 4TET C77 145 3.265 3.844 -0.388 - 4TET C78 146 3.349 3.780 -0.298 - 4TET C79 147 3.484 4.068 -0.101 - 4TET C80 148 3.547 4.192 -0.131 - 4TET C81 149 3.610 4.265 -0.030 - 4TET C82 150 3.608 4.230 0.105 - 4TET C83 151 3.552 4.111 0.139 - 4TET C84 152 3.485 4.034 0.036 - 4TET C85 153 3.562 4.057 0.281 - 4TET N4 154 3.630 3.929 0.269 - 4TET C86 155 3.422 4.026 0.338 - 4TET C87 156 3.499 3.639 -0.097 - 4TET C88 157 3.589 3.561 -0.025 - 4TET H58 158 3.861 3.764 -0.028 - 4TET H59 159 3.700 3.914 -0.147 - 4TET H60 160 3.306 4.157 -0.271 - 4TET H61 161 3.116 4.225 -0.565 - 4TET H62 162 3.276 4.209 -0.481 - 4TET H63 163 3.137 4.250 -0.393 - 4TET H64 164 3.205 3.788 -0.459 - 4TET H65 165 3.353 3.673 -0.316 - 4TET H66 166 3.550 4.228 -0.233 - 4TET H67 167 3.656 4.361 -0.054 - 4TET H68 168 3.661 4.284 0.183 - 4TET H69 169 3.430 3.945 0.064 - 4TET H70 170 3.618 4.129 0.342 - 4TET H71 171 3.635 3.885 0.178 - 4TET H72 172 3.378 3.944 0.280 - 4TET H73 173 3.351 4.110 0.330 - 4TET H74 174 3.422 4.009 0.445 - 4TET H75 175 3.403 3.596 -0.125 - 4TET H76 176 3.557 3.460 -0.001 - 5CAP C89 177 3.916 3.074 0.997 - 5CAP O9 178 3.995 3.106 0.879 - 5CAP H77 179 3.987 3.052 1.077 - 5CAP H78 180 3.847 2.990 0.985 - 5CAP H79 181 3.856 3.159 1.031 - 6CAP C90 182 3.884 3.820 0.632 - 6CAP C91 183 3.867 3.944 0.549 - 6CAP C92 184 3.994 3.979 0.461 - 6CAP C93 185 3.829 4.058 0.654 - 6CAP O10 186 3.750 3.942 0.471 - 6CAP C94 187 3.731 3.882 0.354 - 6CAP O11 188 3.773 3.777 0.317 - 6CAP H80 189 3.787 3.786 0.671 - 6CAP H81 190 3.951 3.836 0.717 - 6CAP H82 191 3.919 3.736 0.572 - 6CAP H83 192 4.078 3.989 0.531 - 6CAP H84 193 3.992 4.077 0.413 - 6CAP H85 194 4.011 3.903 0.383 - 6CAP H86 195 3.819 4.150 0.596 - 6CAP H87 196 3.737 4.031 0.706 - 6CAP H88 197 3.910 4.074 0.726 - 4.31174 4.31174 4.31174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254400.0 - 197 - 1TET C1 1 4.004 2.968 0.807 - 1TET O1 2 3.930 3.051 0.865 - 1TET C2 3 4.051 2.992 0.675 - 1TET C3 4 4.166 2.936 0.625 - 1TET C4 5 4.209 2.965 0.492 - 1TET C5 6 4.146 3.061 0.411 - 1TET C6 7 4.195 3.093 0.277 - 1TET C7 8 4.114 3.074 0.160 - 1TET C8 9 4.175 3.098 0.032 - 1TET C9 10 4.306 3.132 0.019 - 1TET O2 11 4.356 3.127 -0.109 - 1TET C10 12 4.482 3.194 -0.133 - 1TET C11 13 4.385 3.155 0.131 - 1TET C12 14 4.328 3.140 0.261 - 1TET C13 15 3.977 3.018 0.175 - 1TET C14 16 3.955 2.900 0.249 - 1TET C15 17 3.829 2.849 0.248 - 1TET C16 18 3.719 2.916 0.190 - 1TET C17 19 3.736 3.034 0.131 - 1TET C18 20 3.866 3.084 0.119 - 1TET C19 21 3.609 3.114 0.077 - 1TET N1 22 3.630 3.190 -0.046 - 1TET C20 23 3.569 3.212 0.183 - 1TET C21 24 4.032 3.126 0.464 - 1TET C22 25 3.986 3.087 0.590 - 1TET H1 26 4.222 2.869 0.688 - 1TET H2 27 4.294 2.911 0.452 - 1TET H3 28 4.110 3.083 -0.053 - 1TET H4 29 4.566 3.134 -0.097 - 1TET H5 30 4.482 3.286 -0.075 - 1TET H6 31 4.489 3.217 -0.240 - 1TET H7 32 4.489 3.185 0.128 - 1TET H8 33 4.387 3.153 0.351 - 1TET H9 34 4.030 2.844 0.303 - 1TET H10 35 3.808 2.756 0.299 - 1TET H11 36 3.624 2.863 0.188 - 1TET H12 37 3.883 3.178 0.068 - 1TET H13 38 3.532 3.037 0.073 - 1TET H14 39 3.685 3.275 -0.041 - 1TET H15 40 3.657 3.271 0.212 - 1TET H16 41 3.536 3.164 0.276 - 1TET H17 42 3.484 3.276 0.155 - 1TET H18 43 3.964 3.189 0.409 - 1TET H19 44 3.888 3.121 0.626 - 2TET C23 45 3.561 3.168 -0.162 - 2TET O3 46 3.488 3.073 -0.167 - 2TET C24 47 3.588 3.255 -0.285 - 2TET C25 48 3.665 3.371 -0.281 - 2TET C26 49 3.677 3.452 -0.387 - 2TET C27 50 3.607 3.417 -0.504 - 2TET C28 51 3.610 3.501 -0.622 - 2TET C29 52 3.726 3.535 -0.701 - 2TET C30 53 3.709 3.638 -0.795 - 2TET C31 54 3.587 3.707 -0.819 - 2TET O4 55 3.567 3.810 -0.912 - 2TET C32 56 3.663 3.834 -1.016 - 2TET C33 57 3.477 3.659 -0.752 - 2TET C34 58 3.487 3.561 -0.655 - 2TET C35 59 3.865 3.478 -0.678 - 2TET C36 60 3.887 3.340 -0.658 - 2TET C37 61 4.013 3.291 -0.628 - 2TET C38 62 4.124 3.369 -0.640 - 2TET C39 63 4.107 3.507 -0.656 - 2TET C40 64 3.976 3.564 -0.678 - 2TET C41 65 4.224 3.602 -0.665 - 2TET N2 66 4.220 3.694 -0.551 - 2TET C42 67 4.235 3.670 -0.797 - 2TET C43 68 3.530 3.299 -0.511 - 2TET C44 69 3.526 3.216 -0.401 - 2TET H20 70 3.721 3.401 -0.192 - 2TET H21 71 3.738 3.541 -0.384 - 2TET H22 72 3.801 3.663 -0.847 - 2TET H23 73 3.758 3.844 -0.962 - 2TET H24 74 3.637 3.921 -1.076 - 2TET H25 75 3.674 3.743 -1.077 - 2TET H26 76 3.379 3.701 -0.770 - 2TET H27 77 3.398 3.542 -0.597 - 2TET H28 78 3.805 3.270 -0.642 - 2TET H29 79 4.029 3.186 -0.604 - 2TET H30 80 4.219 3.325 -0.614 - 2TET H31 81 3.965 3.670 -0.697 - 2TET H32 82 4.315 3.543 -0.659 - 2TET H33 83 4.132 3.701 -0.499 - 2TET H34 84 4.322 3.732 -0.815 - 2TET H35 85 4.149 3.736 -0.810 - 2TET H36 86 4.243 3.589 -0.870 - 2TET H37 87 3.481 3.282 -0.605 - 2TET H38 88 3.464 3.126 -0.405 - 3TET C45 89 4.334 3.758 -0.499 - 3TET O5 90 4.434 3.748 -0.564 - 3TET C46 91 4.341 3.820 -0.368 - 3TET C47 92 4.225 3.843 -0.292 - 3TET C48 93 4.233 3.881 -0.156 - 3TET C49 94 4.361 3.914 -0.104 - 3TET C50 95 4.363 3.963 0.035 - 3TET C51 96 4.311 3.885 0.140 - 3TET C52 97 4.290 3.941 0.267 - 3TET C53 98 4.324 4.077 0.292 - 3TET O6 99 4.292 4.120 0.415 - 3TET C54 100 4.318 4.255 0.442 - 3TET C55 101 4.392 4.152 0.196 - 3TET C56 102 4.408 4.094 0.071 - 3TET C57 103 4.269 3.745 0.124 - 3TET C58 104 4.358 3.660 0.060 - 3TET C59 105 4.324 3.528 0.047 - 3TET C60 106 4.203 3.476 0.100 - 3TET C61 107 4.113 3.563 0.157 - 3TET C62 108 4.145 3.695 0.171 - 3TET C63 109 3.982 3.513 0.204 - 3TET N3 110 3.869 3.595 0.163 - 3TET C64 111 3.980 3.496 0.354 - 3TET C65 112 4.474 3.912 -0.179 - 3TET C66 113 4.467 3.864 -0.312 - 3TET H39 114 4.123 3.828 -0.324 - 3TET H40 115 4.143 3.882 -0.094 - 3TET H41 116 4.244 3.890 0.351 - 3TET H42 117 4.297 4.281 0.546 - 3TET H43 118 4.261 4.327 0.382 - 3TET H44 119 4.426 4.268 0.430 - 3TET H45 120 4.423 4.255 0.209 - 3TET H46 121 4.442 4.155 -0.012 - 3TET H47 122 4.451 3.696 0.017 - 3TET H48 123 4.392 3.461 -0.006 - 3TET H49 124 4.180 3.372 0.080 - 3TET H50 125 4.069 3.763 0.209 - 3TET H51 126 3.973 3.409 0.170 - 3TET H52 127 3.856 3.688 0.202 - 3TET H53 128 3.888 3.443 0.379 - 3TET H54 129 3.974 3.595 0.399 - 3TET H55 130 4.067 3.436 0.385 - 3TET H56 131 4.573 3.938 -0.140 - 3TET H57 132 4.560 3.847 -0.364 - 4TET C67 133 3.787 3.566 0.060 - 4TET O7 134 3.765 3.445 0.039 - 4TET C68 135 3.708 3.666 -0.006 - 4TET C69 136 3.760 3.790 -0.047 - 4TET C70 137 3.689 3.885 -0.123 - 4TET C71 138 3.566 3.847 -0.174 - 4TET C72 139 3.498 3.932 -0.272 - 4TET C73 140 3.465 4.073 -0.250 - 4TET C74 141 3.400 4.143 -0.346 - 4TET C75 142 3.356 4.079 -0.460 - 4TET O8 143 3.279 4.144 -0.557 - 4TET C76 144 3.212 4.269 -0.511 - 4TET C77 145 3.391 3.944 -0.483 - 4TET C78 146 3.455 3.870 -0.392 - 4TET C79 147 3.499 4.155 -0.122 - 4TET C80 148 3.552 4.286 -0.139 - 4TET C81 149 3.599 4.354 -0.027 - 4TET C82 150 3.611 4.290 0.094 - 4TET C83 151 3.559 4.158 0.117 - 4TET C84 152 3.506 4.094 0.005 - 4TET C85 153 3.582 4.094 0.255 - 4TET N4 154 3.665 3.979 0.240 - 4TET C86 155 3.445 4.059 0.320 - 4TET C87 156 3.513 3.724 -0.136 - 4TET C88 157 3.574 3.637 -0.043 - 4TET H58 158 3.866 3.815 -0.034 - 4TET H59 159 3.745 3.976 -0.146 - 4TET H60 160 3.380 4.248 -0.329 - 4TET H61 161 3.281 4.355 -0.504 - 4TET H62 162 3.161 4.251 -0.416 - 4TET H63 163 3.128 4.286 -0.580 - 4TET H64 164 3.372 3.903 -0.582 - 4TET H65 165 3.483 3.770 -0.419 - 4TET H66 166 3.550 4.330 -0.239 - 4TET H67 167 3.642 4.452 -0.044 - 4TET H68 168 3.658 4.348 0.174 - 4TET H69 169 3.479 3.988 0.011 - 4TET H70 170 3.635 4.169 0.315 - 4TET H71 171 3.673 3.937 0.147 - 4TET H72 172 3.390 4.151 0.341 - 4TET H73 173 3.459 4.005 0.414 - 4TET H74 174 3.388 3.993 0.254 - 4TET H75 175 3.415 3.697 -0.172 - 4TET H76 176 3.519 3.546 -0.026 - 5CAP C89 177 4.008 2.833 0.999 - 5CAP O9 178 4.032 2.843 0.863 - 5CAP H77 179 3.905 2.840 1.036 - 5CAP H78 180 4.050 2.924 1.042 - 5CAP H79 181 4.064 2.747 1.036 - 6CAP C90 182 3.860 3.830 0.611 - 6CAP C91 183 3.855 3.974 0.560 - 6CAP C92 184 3.994 4.024 0.521 - 6CAP C93 185 3.808 4.070 0.670 - 6CAP O10 186 3.751 3.999 0.461 - 6CAP C94 187 3.752 3.940 0.341 - 6CAP O11 188 3.825 3.852 0.305 - 6CAP H80 189 3.761 3.801 0.647 - 6CAP H81 190 3.926 3.813 0.697 - 6CAP H82 191 3.886 3.762 0.529 - 6CAP H83 192 4.064 4.024 0.605 - 6CAP H84 193 3.999 4.126 0.480 - 6CAP H85 194 4.034 3.959 0.443 - 6CAP H86 195 3.784 4.169 0.628 - 6CAP H87 196 3.718 4.027 0.715 - 6CAP H88 197 3.889 4.082 0.743 - 4.31271 4.31271 4.31271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254800.0 - 197 - 1TET C1 1 3.850 2.881 0.650 - 1TET O1 2 3.864 2.996 0.695 - 1TET C2 3 3.934 2.830 0.540 - 1TET C3 4 4.051 2.899 0.505 - 1TET C4 5 4.123 2.866 0.396 - 1TET C5 6 4.091 2.758 0.317 - 1TET C6 7 4.171 2.729 0.197 - 1TET C7 8 4.192 2.823 0.093 - 1TET C8 9 4.277 2.790 -0.015 - 1TET C9 10 4.348 2.668 -0.013 - 1TET O2 11 4.437 2.650 -0.122 - 1TET C10 12 4.537 2.542 -0.108 - 1TET C11 13 4.328 2.577 0.092 - 1TET C12 14 4.234 2.608 0.193 - 1TET C13 15 4.129 2.960 0.099 - 1TET C14 16 4.214 3.073 0.063 - 1TET C15 17 4.158 3.196 0.058 - 1TET C16 18 4.025 3.212 0.090 - 1TET C17 19 3.943 3.105 0.132 - 1TET C18 20 3.997 2.976 0.138 - 1TET C19 21 3.795 3.126 0.157 - 1TET N1 22 3.740 3.211 0.048 - 1TET C20 23 3.765 3.193 0.299 - 1TET C21 24 3.986 2.674 0.358 - 1TET C22 25 3.904 2.713 0.462 - 1TET H1 26 4.068 2.988 0.564 - 1TET H2 27 4.216 2.918 0.381 - 1TET H3 28 4.297 2.860 -0.095 - 1TET H4 29 4.486 2.446 -0.120 - 1TET H5 30 4.584 2.546 -0.009 - 1TET H6 31 4.610 2.556 -0.187 - 1TET H7 32 4.374 2.478 0.087 - 1TET H8 33 4.220 2.534 0.271 - 1TET H9 34 4.320 3.061 0.041 - 1TET H10 35 4.215 3.284 0.030 - 1TET H11 36 3.983 3.312 0.085 - 1TET H12 37 3.935 2.896 0.176 - 1TET H13 38 3.738 3.033 0.159 - 1TET H14 39 3.751 3.310 0.067 - 1TET H15 40 3.658 3.196 0.316 - 1TET H16 41 3.802 3.296 0.290 - 1TET H17 42 3.820 3.143 0.379 - 1TET H18 43 3.964 2.579 0.311 - 1TET H19 44 3.815 2.656 0.487 - 2TET C23 45 3.684 3.164 -0.069 - 2TET O3 46 3.676 3.043 -0.090 - 2TET C24 47 3.640 3.253 -0.178 - 2TET C25 48 3.682 3.387 -0.188 - 2TET C26 49 3.657 3.458 -0.304 - 2TET C27 50 3.601 3.403 -0.412 - 2TET C28 51 3.577 3.486 -0.533 - 2TET C29 52 3.680 3.539 -0.611 - 2TET C30 53 3.636 3.628 -0.713 - 2TET C31 54 3.499 3.654 -0.742 - 2TET O4 55 3.451 3.736 -0.841 - 2TET C32 56 3.523 3.748 -0.964 - 2TET C33 57 3.406 3.610 -0.656 - 2TET C34 58 3.445 3.524 -0.549 - 2TET C35 59 3.823 3.508 -0.603 - 2TET C36 60 3.871 3.381 -0.578 - 2TET C37 61 4.011 3.353 -0.567 - 2TET C38 62 4.102 3.456 -0.580 - 2TET C39 63 4.056 3.583 -0.617 - 2TET C40 64 3.916 3.605 -0.622 - 2TET C41 65 4.152 3.696 -0.638 - 2TET N2 66 4.170 3.752 -0.506 - 2TET C42 67 4.106 3.798 -0.743 - 2TET C43 68 3.545 3.274 -0.403 - 2TET C44 69 3.567 3.201 -0.289 - 2TET H20 70 3.720 3.442 -0.103 - 2TET H21 71 3.694 3.561 -0.309 - 2TET H22 72 3.712 3.661 -0.784 - 2TET H23 73 3.612 3.812 -0.955 - 2TET H24 74 3.457 3.802 -1.032 - 2TET H25 75 3.554 3.651 -1.006 - 2TET H26 76 3.303 3.643 -0.669 - 2TET H27 77 3.363 3.492 -0.485 - 2TET H28 78 3.800 3.300 -0.563 - 2TET H29 79 4.038 3.251 -0.542 - 2TET H30 80 4.208 3.435 -0.570 - 2TET H31 81 3.883 3.707 -0.638 - 2TET H32 82 4.248 3.657 -0.673 - 2TET H33 83 4.095 3.744 -0.437 - 2TET H34 84 4.072 3.755 -0.838 - 2TET H35 85 4.190 3.859 -0.776 - 2TET H36 86 4.037 3.864 -0.691 - 2TET H37 87 3.492 3.235 -0.489 - 2TET H38 88 3.542 3.095 -0.291 - 3TET C45 89 4.275 3.832 -0.463 - 3TET O5 90 4.363 3.868 -0.547 - 3TET C46 91 4.278 3.886 -0.325 - 3TET C47 92 4.176 3.874 -0.232 - 3TET C48 93 4.183 3.923 -0.101 - 3TET C49 94 4.301 3.987 -0.060 - 3TET C50 95 4.314 4.044 0.075 - 3TET C51 96 4.300 3.972 0.192 - 3TET C52 97 4.315 4.035 0.313 - 3TET C53 98 4.351 4.167 0.321 - 3TET O6 99 4.364 4.223 0.443 - 3TET C54 100 4.360 4.367 0.468 - 3TET C55 101 4.366 4.239 0.205 - 3TET C56 102 4.342 4.183 0.082 - 3TET C57 103 4.264 3.829 0.201 - 3TET C58 104 4.354 3.730 0.148 - 3TET C59 105 4.318 3.597 0.152 - 3TET C60 106 4.191 3.562 0.206 - 3TET C61 107 4.107 3.657 0.260 - 3TET C62 108 4.144 3.792 0.261 - 3TET C63 109 3.972 3.619 0.316 - 3TET N3 110 3.873 3.684 0.240 - 3TET C64 111 3.949 3.673 0.461 - 3TET C65 112 4.405 4.002 -0.156 - 3TET C66 113 4.397 3.946 -0.281 - 3TET H39 114 4.082 3.825 -0.261 - 3TET H40 115 4.101 3.914 -0.030 - 3TET H41 116 4.299 3.980 0.405 - 3TET H42 117 4.330 4.380 0.573 - 3TET H43 118 4.292 4.427 0.409 - 3TET H44 119 4.458 4.410 0.445 - 3TET H45 120 4.389 4.345 0.203 - 3TET H46 121 4.349 4.251 -0.002 - 3TET H47 122 4.454 3.765 0.126 - 3TET H48 123 4.385 3.518 0.121 - 3TET H49 124 4.157 3.461 0.223 - 3TET H50 125 4.073 3.867 0.295 - 3TET H51 126 3.959 3.510 0.313 - 3TET H52 127 3.869 3.785 0.236 - 3TET H53 128 3.857 3.628 0.501 - 3TET H54 129 3.934 3.782 0.457 - 3TET H55 130 4.038 3.649 0.518 - 3TET H56 131 4.497 4.057 -0.135 - 3TET H57 132 4.482 3.961 -0.347 - 4TET C67 133 3.786 3.621 0.155 - 4TET O7 134 3.793 3.500 0.136 - 4TET C68 135 3.722 3.706 0.053 - 4TET C69 136 3.596 3.668 0.004 - 4TET C70 137 3.531 3.749 -0.097 - 4TET C71 138 3.591 3.863 -0.150 - 4TET C72 139 3.521 3.943 -0.255 - 4TET C73 140 3.493 4.084 -0.240 - 4TET C74 141 3.438 4.147 -0.349 - 4TET C75 142 3.392 4.079 -0.463 - 4TET O8 143 3.338 4.155 -0.566 - 4TET C76 144 3.334 4.106 -0.697 - 4TET C77 145 3.419 3.943 -0.470 - 4TET C78 146 3.475 3.877 -0.369 - 4TET C79 147 3.519 4.165 -0.114 - 4TET C80 148 3.594 4.287 -0.122 - 4TET C81 149 3.631 4.356 -0.007 - 4TET C82 150 3.597 4.302 0.119 - 4TET C83 151 3.529 4.177 0.134 - 4TET C84 152 3.497 4.111 0.011 - 4TET C85 153 3.506 4.110 0.266 - 4TET N4 154 3.608 4.011 0.286 - 4TET C86 155 3.366 4.041 0.285 - 4TET C87 156 3.717 3.899 -0.095 - 4TET C88 157 3.780 3.824 0.002 - 4TET H58 158 3.542 3.583 0.045 - 4TET H59 159 3.437 3.717 -0.139 - 4TET H60 160 3.420 4.254 -0.344 - 4TET H61 161 3.252 4.033 -0.707 - 4TET H62 162 3.421 4.040 -0.712 - 4TET H63 163 3.321 4.189 -0.767 - 4TET H64 164 3.394 3.894 -0.564 - 4TET H65 165 3.503 3.771 -0.367 - 4TET H66 166 3.610 4.319 -0.223 - 4TET H67 167 3.670 4.456 -0.020 - 4TET H68 168 3.620 4.355 0.210 - 4TET H69 169 3.457 4.010 0.014 - 4TET H70 170 3.523 4.187 0.342 - 4TET H71 171 3.599 3.924 0.234 - 4TET H72 172 3.288 4.095 0.232 - 4TET H73 173 3.330 4.035 0.388 - 4TET H74 174 3.365 3.938 0.249 - 4TET H75 175 3.774 3.985 -0.129 - 4TET H76 176 3.876 3.858 0.039 - 5CAP C89 177 3.673 2.824 0.800 - 5CAP O9 178 3.755 2.791 0.689 - 5CAP H77 179 3.601 2.745 0.824 - 5CAP H78 180 3.615 2.912 0.767 - 5CAP H79 181 3.726 2.846 0.893 - 6CAP C90 182 3.997 4.182 0.267 - 6CAP C91 183 3.903 4.212 0.388 - 6CAP C92 184 3.892 4.358 0.407 - 6CAP C93 185 3.967 4.151 0.516 - 6CAP O10 186 3.767 4.161 0.371 - 6CAP C94 187 3.739 4.043 0.318 - 6CAP O11 188 3.818 3.954 0.297 - 6CAP H80 189 3.942 4.207 0.176 - 6CAP H81 190 4.029 4.078 0.262 - 6CAP H82 191 4.084 4.248 0.272 - 6CAP H83 192 3.991 4.399 0.431 - 6CAP H84 193 3.820 4.385 0.485 - 6CAP H85 194 3.855 4.404 0.315 - 6CAP H86 195 3.982 4.045 0.496 - 6CAP H87 196 4.066 4.193 0.534 - 6CAP H88 197 3.897 4.164 0.600 - 4.32725 4.32725 4.32725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 255400.0 - 197 - 1TET C1 1 3.721 2.760 0.640 - 1TET O1 2 3.728 2.863 0.709 - 1TET C2 3 3.832 2.735 0.546 - 1TET C3 4 3.949 2.809 0.555 - 1TET C4 5 4.053 2.789 0.463 - 1TET C5 6 4.045 2.698 0.361 - 1TET C6 7 4.161 2.685 0.271 - 1TET C7 8 4.223 2.787 0.194 - 1TET C8 9 4.343 2.754 0.127 - 1TET C9 10 4.397 2.625 0.125 - 1TET O2 11 4.505 2.604 0.036 - 1TET C10 12 4.579 2.477 0.042 - 1TET C11 13 4.330 2.528 0.200 - 1TET C12 14 4.219 2.556 0.270 - 1TET C13 15 4.168 2.924 0.189 - 1TET C14 16 4.246 3.037 0.200 - 1TET C15 17 4.192 3.163 0.200 - 1TET C16 18 4.054 3.186 0.182 - 1TET C17 19 3.973 3.073 0.151 - 1TET C18 20 4.031 2.947 0.167 - 1TET C19 21 3.828 3.088 0.118 - 1TET N1 22 3.805 3.178 0.004 - 1TET C20 23 3.747 3.130 0.235 - 1TET C21 24 3.924 2.627 0.347 - 1TET C22 25 3.819 2.643 0.438 - 1TET H1 26 3.969 2.881 0.634 - 1TET H2 27 4.146 2.841 0.482 - 1TET H3 28 4.383 2.832 0.063 - 1TET H4 29 4.614 2.464 0.144 - 1TET H5 30 4.667 2.487 -0.024 - 1TET H6 31 4.520 2.392 0.005 - 1TET H7 32 4.364 2.425 0.199 - 1TET H8 33 4.166 2.482 0.328 - 1TET H9 34 4.353 3.028 0.208 - 1TET H10 35 4.249 3.255 0.206 - 1TET H11 36 4.008 3.284 0.169 - 1TET H12 37 3.967 2.860 0.158 - 1TET H13 38 3.797 2.987 0.091 - 1TET H14 39 3.856 3.266 0.008 - 1TET H15 40 3.781 3.228 0.269 - 1TET H16 41 3.750 3.056 0.316 - 1TET H17 42 3.641 3.138 0.207 - 1TET H18 43 3.922 2.558 0.263 - 1TET H19 44 3.733 2.577 0.438 - 2TET C23 45 3.749 3.140 -0.118 - 2TET O3 46 3.721 3.022 -0.135 - 2TET C24 47 3.713 3.236 -0.222 - 2TET C25 48 3.729 3.376 -0.214 - 2TET C26 49 3.686 3.462 -0.310 - 2TET C27 50 3.620 3.415 -0.427 - 2TET C28 51 3.567 3.510 -0.521 - 2TET C29 52 3.649 3.587 -0.601 - 2TET C30 53 3.593 3.674 -0.696 - 2TET C31 54 3.458 3.696 -0.706 - 2TET O4 55 3.390 3.781 -0.795 - 2TET C32 56 3.464 3.812 -0.910 - 2TET C33 57 3.371 3.616 -0.627 - 2TET C34 58 3.427 3.529 -0.529 - 2TET C35 59 3.796 3.565 -0.608 - 2TET C36 60 3.842 3.438 -0.624 - 2TET C37 61 3.982 3.421 -0.628 - 2TET C38 62 4.073 3.528 -0.648 - 2TET C39 63 4.026 3.656 -0.647 - 2TET C40 64 3.884 3.673 -0.622 - 2TET C41 65 4.122 3.766 -0.669 - 2TET N2 66 4.134 3.841 -0.546 - 2TET C42 67 4.082 3.861 -0.784 - 2TET C43 68 3.608 3.274 -0.441 - 2TET C44 69 3.648 3.189 -0.334 - 2TET H20 70 3.773 3.408 -0.119 - 2TET H21 71 3.699 3.567 -0.282 - 2TET H22 72 3.660 3.738 -0.752 - 2TET H23 73 3.503 3.723 -0.960 - 2TET H24 74 3.547 3.880 -0.889 - 2TET H25 75 3.394 3.847 -0.985 - 2TET H26 76 3.265 3.623 -0.644 - 2TET H27 77 3.355 3.467 -0.476 - 2TET H28 78 3.789 3.345 -0.612 - 2TET H29 79 4.014 3.317 -0.627 - 2TET H30 80 4.179 3.507 -0.662 - 2TET H31 81 3.838 3.771 -0.609 - 2TET H32 82 4.220 3.725 -0.695 - 2TET H33 83 4.059 3.848 -0.477 - 2TET H34 84 4.058 3.802 -0.873 - 2TET H35 85 4.157 3.935 -0.814 - 2TET H36 86 3.990 3.915 -0.760 - 2TET H37 87 3.566 3.220 -0.526 - 2TET H38 88 3.626 3.085 -0.348 - 3TET C45 89 4.258 3.884 -0.504 - 3TET O5 90 4.353 3.884 -0.579 - 3TET C46 91 4.280 3.932 -0.368 - 3TET C47 92 4.176 3.914 -0.271 - 3TET C48 93 4.189 3.958 -0.141 - 3TET C49 94 4.305 4.023 -0.100 - 3TET C50 95 4.322 4.080 0.036 - 3TET C51 96 4.308 4.003 0.151 - 3TET C52 97 4.317 4.067 0.274 - 3TET C53 98 4.343 4.202 0.287 - 3TET O6 99 4.358 4.249 0.414 - 3TET C54 100 4.367 4.397 0.437 - 3TET C55 101 4.364 4.279 0.173 - 3TET C56 102 4.363 4.212 0.050 - 3TET C57 103 4.283 3.863 0.147 - 3TET C58 104 4.362 3.769 0.076 - 3TET C59 105 4.330 3.636 0.066 - 3TET C60 106 4.212 3.599 0.134 - 3TET C61 107 4.137 3.684 0.217 - 3TET C62 108 4.169 3.821 0.215 - 3TET C63 109 4.022 3.630 0.301 - 3TET N3 110 3.901 3.689 0.241 - 3TET C64 111 4.022 3.671 0.449 - 3TET C65 112 4.405 4.038 -0.197 - 3TET C66 113 4.398 3.993 -0.329 - 3TET H39 114 4.084 3.857 -0.286 - 3TET H40 115 4.106 3.949 -0.071 - 3TET H41 116 4.311 4.001 0.360 - 3TET H42 117 4.403 4.408 0.539 - 3TET H43 118 4.265 4.436 0.429 - 3TET H44 119 4.435 4.445 0.365 - 3TET H45 120 4.378 4.387 0.167 - 3TET H46 121 4.369 4.284 -0.032 - 3TET H47 122 4.448 3.805 0.019 - 3TET H48 123 4.383 3.558 0.012 - 3TET H49 124 4.174 3.497 0.136 - 3TET H50 125 4.123 3.888 0.286 - 3TET H51 126 4.016 3.520 0.296 - 3TET H52 127 3.894 3.791 0.244 - 3TET H53 128 3.942 3.619 0.503 - 3TET H54 129 4.002 3.779 0.454 - 3TET H55 130 4.122 3.641 0.482 - 3TET H56 131 4.493 4.089 -0.158 - 3TET H57 132 4.486 3.995 -0.391 - 4TET C67 133 3.841 3.623 0.132 - 4TET O7 134 3.830 3.501 0.123 - 4TET C68 135 3.761 3.707 0.036 - 4TET C69 136 3.643 3.659 -0.026 - 4TET C70 137 3.570 3.735 -0.113 - 4TET C71 138 3.619 3.861 -0.153 - 4TET C72 139 3.541 3.944 -0.253 - 4TET C73 140 3.502 4.080 -0.235 - 4TET C74 141 3.435 4.145 -0.338 - 4TET C75 142 3.395 4.077 -0.448 - 4TET O8 143 3.319 4.151 -0.532 - 4TET C76 144 3.282 4.109 -0.664 - 4TET C77 145 3.425 3.946 -0.467 - 4TET C78 146 3.507 3.880 -0.375 - 4TET C79 147 3.534 4.156 -0.107 - 4TET C80 148 3.575 4.290 -0.120 - 4TET C81 149 3.610 4.362 -0.000 - 4TET C82 150 3.600 4.305 0.128 - 4TET C83 151 3.557 4.170 0.139 - 4TET C84 152 3.518 4.104 0.023 - 4TET C85 153 3.533 4.101 0.275 - 4TET N4 154 3.642 4.007 0.297 - 4TET C86 155 3.407 4.013 0.296 - 4TET C87 156 3.735 3.910 -0.091 - 4TET C88 157 3.808 3.830 0.000 - 4TET H58 158 3.604 3.562 0.002 - 4TET H59 159 3.474 3.700 -0.150 - 4TET H60 160 3.393 4.245 -0.321 - 4TET H61 161 3.216 4.022 -0.652 - 4TET H62 162 3.367 4.078 -0.724 - 4TET H63 163 3.227 4.186 -0.719 - 4TET H64 164 3.383 3.899 -0.556 - 4TET H65 165 3.535 3.778 -0.394 - 4TET H66 166 3.591 4.328 -0.220 - 4TET H67 167 3.653 4.462 0.002 - 4TET H68 168 3.634 4.363 0.213 - 4TET H69 169 3.482 4.002 0.029 - 4TET H70 170 3.546 4.176 0.354 - 4TET H71 171 3.638 3.920 0.244 - 4TET H72 172 3.405 3.940 0.214 - 4TET H73 173 3.314 4.070 0.301 - 4TET H74 174 3.408 3.962 0.391 - 4TET H75 175 3.778 4.006 -0.115 - 4TET H76 176 3.899 3.865 0.049 - 5CAP C89 177 3.527 2.701 0.746 - 5CAP O9 178 3.614 2.678 0.635 - 5CAP H77 179 3.484 2.802 0.746 - 5CAP H78 180 3.574 2.677 0.842 - 5CAP H79 181 3.447 2.629 0.732 - 6CAP C90 182 3.982 4.229 0.252 - 6CAP C91 183 3.910 4.235 0.388 - 6CAP C92 184 3.880 4.374 0.430 - 6CAP C93 185 4.002 4.175 0.495 - 6CAP O10 186 3.780 4.170 0.383 - 6CAP C94 187 3.764 4.046 0.335 - 6CAP O11 188 3.853 3.966 0.320 - 6CAP H80 189 4.068 4.297 0.251 - 6CAP H81 190 3.907 4.253 0.176 - 6CAP H82 191 4.027 4.132 0.226 - 6CAP H83 192 3.969 4.434 0.449 - 6CAP H84 193 3.815 4.375 0.519 - 6CAP H85 194 3.823 4.418 0.348 - 6CAP H86 195 4.043 4.082 0.455 - 6CAP H87 196 4.082 4.248 0.509 - 6CAP H88 197 3.950 4.153 0.588 - 4.32775 4.32775 4.32775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256200.0 - 197 - 1TET C1 1 3.834 2.877 0.693 - 1TET O1 2 3.878 2.978 0.729 - 1TET C2 3 3.906 2.801 0.585 - 1TET C3 4 4.038 2.836 0.555 - 1TET C4 5 4.096 2.771 0.446 - 1TET C5 6 4.032 2.678 0.367 - 1TET C6 7 4.093 2.622 0.247 - 1TET C7 8 4.147 2.697 0.141 - 1TET C8 9 4.206 2.631 0.038 - 1TET C9 10 4.208 2.496 0.025 - 1TET O2 11 4.271 2.444 -0.084 - 1TET C10 12 4.359 2.335 -0.058 - 1TET C11 13 4.141 2.415 0.120 - 1TET C12 14 4.083 2.475 0.233 - 1TET C13 15 4.153 2.846 0.132 - 1TET C14 16 4.276 2.908 0.105 - 1TET C15 17 4.283 3.045 0.073 - 1TET C16 18 4.166 3.124 0.079 - 1TET C17 19 4.042 3.065 0.120 - 1TET C18 20 4.040 2.927 0.141 - 1TET C19 21 3.917 3.142 0.139 - 1TET N1 22 3.904 3.223 0.010 - 1TET C20 23 3.923 3.224 0.265 - 1TET C21 24 3.901 2.640 0.400 - 1TET C22 25 3.838 2.705 0.507 - 1TET H1 26 4.095 2.905 0.616 - 1TET H2 27 4.202 2.789 0.435 - 1TET H3 28 4.256 2.687 -0.041 - 1TET H4 29 4.420 2.350 0.031 - 1TET H5 30 4.426 2.319 -0.142 - 1TET H6 31 4.297 2.249 -0.033 - 1TET H7 32 4.128 2.309 0.102 - 1TET H8 33 4.035 2.411 0.306 - 1TET H9 34 4.350 2.830 0.096 - 1TET H10 35 4.376 3.096 0.046 - 1TET H11 36 4.183 3.232 0.070 - 1TET H12 37 3.945 2.882 0.165 - 1TET H13 38 3.830 3.076 0.148 - 1TET H14 39 3.893 3.323 0.024 - 1TET H15 40 4.017 3.278 0.266 - 1TET H16 41 3.925 3.155 0.350 - 1TET H17 42 3.845 3.301 0.269 - 1TET H18 43 3.843 2.568 0.346 - 1TET H19 44 3.733 2.680 0.521 - 2TET C23 45 3.830 3.172 -0.097 - 2TET O3 46 3.820 3.048 -0.107 - 2TET C24 47 3.768 3.258 -0.204 - 2TET C25 48 3.797 3.397 -0.214 - 2TET C26 49 3.745 3.471 -0.320 - 2TET C27 50 3.665 3.411 -0.417 - 2TET C28 51 3.607 3.492 -0.527 - 2TET C29 52 3.689 3.559 -0.616 - 2TET C30 53 3.626 3.638 -0.718 - 2TET C31 54 3.486 3.645 -0.725 - 2TET O4 55 3.419 3.727 -0.813 - 2TET C32 56 3.489 3.805 -0.909 - 2TET C33 57 3.406 3.582 -0.635 - 2TET C34 58 3.463 3.505 -0.535 - 2TET C35 59 3.836 3.551 -0.628 - 2TET C36 60 3.895 3.427 -0.629 - 2TET C37 61 4.031 3.413 -0.639 - 2TET C38 62 4.119 3.521 -0.654 - 2TET C39 63 4.060 3.649 -0.656 - 2TET C40 64 3.918 3.661 -0.643 - 2TET C41 65 4.153 3.773 -0.653 - 2TET N2 66 4.156 3.830 -0.519 - 2TET C42 67 4.105 3.882 -0.747 - 2TET C43 68 3.621 3.278 -0.407 - 2TET C44 69 3.673 3.204 -0.299 - 2TET H20 70 3.864 3.445 -0.144 - 2TET H21 71 3.763 3.577 -0.329 - 2TET H22 72 3.684 3.688 -0.794 - 2TET H23 73 3.524 3.743 -0.992 - 2TET H24 74 3.577 3.857 -0.870 - 2TET H25 75 3.422 3.884 -0.944 - 2TET H26 76 3.297 3.574 -0.637 - 2TET H27 77 3.399 3.459 -0.460 - 2TET H28 78 3.837 3.335 -0.624 - 2TET H29 79 4.072 3.314 -0.650 - 2TET H30 80 4.226 3.514 -0.674 - 2TET H31 81 3.868 3.757 -0.651 - 2TET H32 82 4.255 3.751 -0.684 - 2TET H33 83 4.079 3.805 -0.457 - 2TET H34 84 4.098 3.839 -0.848 - 2TET H35 85 4.182 3.959 -0.746 - 2TET H36 86 4.010 3.926 -0.715 - 2TET H37 87 3.549 3.238 -0.476 - 2TET H38 88 3.649 3.099 -0.288 - 3TET C45 89 4.250 3.919 -0.472 - 3TET O5 90 4.344 3.945 -0.549 - 3TET C46 91 4.246 3.985 -0.345 - 3TET C47 92 4.141 3.971 -0.253 - 3TET C48 93 4.150 4.019 -0.117 - 3TET C49 94 4.269 4.082 -0.073 - 3TET C50 95 4.285 4.129 0.067 - 3TET C51 96 4.268 4.049 0.176 - 3TET C52 97 4.281 4.105 0.307 - 3TET C53 98 4.301 4.245 0.327 - 3TET O6 99 4.318 4.288 0.457 - 3TET C54 100 4.354 4.424 0.476 - 3TET C55 101 4.313 4.331 0.213 - 3TET C56 102 4.299 4.273 0.088 - 3TET C57 103 4.245 3.906 0.170 - 3TET C58 104 4.339 3.831 0.097 - 3TET C59 105 4.321 3.693 0.084 - 3TET C60 106 4.221 3.634 0.157 - 3TET C61 107 4.136 3.706 0.235 - 3TET C62 108 4.144 3.843 0.242 - 3TET C63 109 4.028 3.627 0.301 - 3TET N3 110 3.900 3.674 0.247 - 3TET C64 111 4.031 3.663 0.455 - 3TET C65 112 4.365 4.112 -0.172 - 3TET C66 113 4.355 4.066 -0.304 - 3TET H39 114 4.047 3.921 -0.274 - 3TET H40 115 4.070 4.002 -0.045 - 3TET H41 116 4.275 4.040 0.394 - 3TET H42 117 4.455 4.448 0.441 - 3TET H43 118 4.364 4.448 0.582 - 3TET H44 119 4.282 4.495 0.436 - 3TET H45 120 4.335 4.436 0.211 - 3TET H46 121 4.294 4.331 -0.003 - 3TET H47 122 4.424 3.868 0.041 - 3TET H48 123 4.387 3.631 0.024 - 3TET H49 124 4.206 3.528 0.140 - 3TET H50 125 4.075 3.905 0.298 - 3TET H51 126 4.048 3.520 0.296 - 3TET H52 127 3.889 3.776 0.248 - 3TET H53 128 4.135 3.661 0.487 - 3TET H54 129 3.972 3.594 0.515 - 3TET H55 130 3.987 3.762 0.467 - 3TET H56 131 4.446 4.178 -0.142 - 3TET H57 132 4.443 4.086 -0.365 - 4TET C67 133 3.847 3.619 0.135 - 4TET O7 134 3.849 3.495 0.128 - 4TET C68 135 3.771 3.696 0.032 - 4TET C69 136 3.660 3.642 -0.028 - 4TET C70 137 3.591 3.716 -0.126 - 4TET C71 138 3.622 3.849 -0.153 - 4TET C72 139 3.547 3.928 -0.257 - 4TET C73 140 3.501 4.063 -0.233 - 4TET C74 141 3.432 4.128 -0.340 - 4TET C75 142 3.397 4.055 -0.458 - 4TET O8 143 3.328 4.123 -0.552 - 4TET C76 144 3.273 4.044 -0.665 - 4TET C77 145 3.446 3.929 -0.476 - 4TET C78 146 3.523 3.865 -0.375 - 4TET C79 147 3.514 4.139 -0.107 - 4TET C80 148 3.559 4.272 -0.113 - 4TET C81 149 3.574 4.344 0.003 - 4TET C82 150 3.547 4.286 0.131 - 4TET C83 151 3.502 4.147 0.136 - 4TET C84 152 3.488 4.078 0.017 - 4TET C85 153 3.491 4.081 0.269 - 4TET N4 154 3.597 3.987 0.287 - 4TET C86 155 3.352 4.017 0.281 - 4TET C87 156 3.728 3.908 -0.087 - 4TET C88 157 3.797 3.832 0.007 - 4TET H58 158 3.627 3.544 0.005 - 4TET H59 159 3.500 3.671 -0.165 - 4TET H60 160 3.400 4.232 -0.342 - 4TET H61 161 3.210 4.115 -0.720 - 4TET H62 162 3.216 3.961 -0.623 - 4TET H63 163 3.349 4.005 -0.734 - 4TET H64 164 3.431 3.874 -0.569 - 4TET H65 165 3.565 3.765 -0.389 - 4TET H66 166 3.594 4.320 -0.204 - 4TET H67 167 3.611 4.446 0.003 - 4TET H68 168 3.549 4.347 0.220 - 4TET H69 169 3.460 3.972 0.022 - 4TET H70 170 3.495 4.158 0.347 - 4TET H71 171 3.587 3.899 0.238 - 4TET H72 172 3.278 4.093 0.256 - 4TET H73 173 3.325 3.996 0.385 - 4TET H74 174 3.346 3.925 0.222 - 4TET H75 175 3.761 4.011 -0.087 - 4TET H76 176 3.887 3.871 0.056 - 5CAP C89 177 3.649 2.898 0.845 - 5CAP O9 178 3.716 2.826 0.737 - 5CAP H77 179 3.703 2.888 0.939 - 5CAP H78 180 3.544 2.872 0.864 - 5CAP H79 181 3.655 3.003 0.815 - 6CAP C90 182 3.947 4.202 0.231 - 6CAP C91 183 3.879 4.203 0.365 - 6CAP C92 184 3.849 4.346 0.409 - 6CAP C93 185 3.971 4.145 0.477 - 6CAP O10 186 3.751 4.149 0.362 - 6CAP C94 187 3.724 4.018 0.325 - 6CAP O11 188 3.805 3.931 0.317 - 6CAP H80 189 3.874 4.244 0.162 - 6CAP H81 190 3.972 4.099 0.204 - 6CAP H82 191 4.038 4.263 0.230 - 6CAP H83 192 3.813 4.346 0.513 - 6CAP H84 193 3.772 4.392 0.346 - 6CAP H85 194 3.940 4.407 0.402 - 6CAP H86 195 4.052 4.212 0.507 - 6CAP H87 196 3.901 4.126 0.558 - 6CAP H88 197 4.019 4.050 0.448 - 4.33369 4.33369 4.33369 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256400.0 - 197 - 1TET C1 1 3.850 3.035 0.666 - 1TET O1 2 3.794 2.927 0.689 - 1TET C2 3 3.958 3.040 0.567 - 1TET C3 4 4.014 3.169 0.531 - 1TET C4 5 4.111 3.181 0.439 - 1TET C5 6 4.140 3.071 0.352 - 1TET C6 7 4.234 3.090 0.235 - 1TET C7 8 4.207 3.062 0.104 - 1TET C8 9 4.303 3.089 0.007 - 1TET C9 10 4.427 3.141 0.043 - 1TET O2 11 4.526 3.166 -0.049 - 1TET C10 12 4.514 3.121 -0.184 - 1TET C11 13 4.458 3.161 0.179 - 1TET C12 14 4.363 3.138 0.275 - 1TET C13 15 4.080 3.003 0.066 - 1TET C14 16 4.077 2.873 0.023 - 1TET C15 17 3.956 2.810 -0.001 - 1TET C16 18 3.833 2.874 0.018 - 1TET C17 19 3.836 3.007 0.065 - 1TET C18 20 3.959 3.070 0.085 - 1TET C19 21 3.706 3.064 0.100 - 1TET N1 22 3.680 3.165 -0.001 - 1TET C20 23 3.710 3.142 0.230 - 1TET C21 24 4.088 2.940 0.388 - 1TET C22 25 4.008 2.931 0.502 - 1TET H1 26 3.984 3.261 0.579 - 1TET H2 27 4.150 3.280 0.420 - 1TET H3 28 4.274 3.067 -0.095 - 1TET H4 29 4.509 3.012 -0.186 - 1TET H5 30 4.604 3.151 -0.240 - 1TET H6 31 4.425 3.152 -0.238 - 1TET H7 32 4.559 3.193 0.203 - 1TET H8 33 4.383 3.155 0.381 - 1TET H9 34 4.168 2.821 -0.009 - 1TET H10 35 3.945 2.709 -0.040 - 1TET H11 36 3.741 2.816 0.003 - 1TET H12 37 3.954 3.175 0.113 - 1TET H13 38 3.626 2.989 0.098 - 1TET H14 39 3.737 3.250 0.006 - 1TET H15 40 3.611 3.184 0.251 - 1TET H16 41 3.782 3.224 0.237 - 1TET H17 42 3.737 3.065 0.303 - 1TET H18 43 4.109 2.865 0.313 - 1TET H19 44 3.961 2.833 0.517 - 2TET C23 45 3.597 3.153 -0.109 - 2TET O3 46 3.533 3.054 -0.113 - 2TET C24 47 3.590 3.243 -0.229 - 2TET C25 48 3.681 3.343 -0.246 - 2TET C26 49 3.674 3.437 -0.355 - 2TET C27 50 3.578 3.416 -0.453 - 2TET C28 51 3.580 3.495 -0.579 - 2TET C29 52 3.695 3.530 -0.650 - 2TET C30 53 3.688 3.613 -0.759 - 2TET C31 54 3.569 3.672 -0.797 - 2TET O4 55 3.573 3.759 -0.905 - 2TET C32 56 3.481 3.875 -0.894 - 2TET C33 57 3.453 3.642 -0.721 - 2TET C34 58 3.454 3.559 -0.617 - 2TET C35 59 3.834 3.475 -0.616 - 2TET C36 60 3.845 3.341 -0.585 - 2TET C37 61 3.971 3.289 -0.548 - 2TET C38 62 4.087 3.359 -0.549 - 2TET C39 63 4.080 3.495 -0.590 - 2TET C40 64 3.954 3.553 -0.613 - 2TET C41 65 4.203 3.585 -0.591 - 2TET N2 66 4.201 3.672 -0.477 - 2TET C42 67 4.220 3.648 -0.730 - 2TET C43 68 3.483 3.316 -0.437 - 2TET C44 69 3.488 3.229 -0.322 - 2TET H20 70 3.753 3.345 -0.166 - 2TET H21 71 3.741 3.522 -0.359 - 2TET H22 72 3.775 3.631 -0.821 - 2TET H23 73 3.494 3.918 -0.795 - 2TET H24 74 3.378 3.840 -0.909 - 2TET H25 75 3.507 3.946 -0.972 - 2TET H26 76 3.353 3.681 -0.740 - 2TET H27 77 3.361 3.530 -0.568 - 2TET H28 78 3.759 3.274 -0.592 - 2TET H29 79 3.958 3.186 -0.518 - 2TET H30 80 4.180 3.316 -0.515 - 2TET H31 81 3.941 3.659 -0.630 - 2TET H32 82 4.286 3.513 -0.582 - 2TET H33 83 4.110 3.687 -0.433 - 2TET H34 84 4.198 3.576 -0.810 - 2TET H35 85 4.311 3.705 -0.748 - 2TET H36 86 4.152 3.732 -0.744 - 2TET H37 87 3.400 3.308 -0.505 - 2TET H38 88 3.419 3.145 -0.320 - 3TET C45 89 4.313 3.733 -0.427 - 3TET O5 90 4.414 3.733 -0.492 - 3TET C46 91 4.318 3.794 -0.296 - 3TET C47 92 4.197 3.820 -0.227 - 3TET C48 93 4.199 3.875 -0.098 - 3TET C49 94 4.321 3.913 -0.043 - 3TET C50 95 4.336 3.978 0.086 - 3TET C51 96 4.308 3.901 0.198 - 3TET C52 97 4.308 3.963 0.327 - 3TET C53 98 4.339 4.101 0.336 - 3TET O6 99 4.343 4.173 0.458 - 3TET C54 100 4.381 4.093 0.570 - 3TET C55 101 4.356 4.172 0.217 - 3TET C56 102 4.352 4.112 0.093 - 3TET C57 103 4.278 3.753 0.186 - 3TET C58 104 4.371 3.662 0.123 - 3TET C59 105 4.334 3.527 0.119 - 3TET C60 106 4.216 3.480 0.175 - 3TET C61 107 4.124 3.566 0.235 - 3TET C62 108 4.158 3.704 0.238 - 3TET C63 109 3.989 3.517 0.282 - 3TET N3 110 3.881 3.585 0.207 - 3TET C64 111 3.969 3.558 0.425 - 3TET C65 112 4.443 3.891 -0.109 - 3TET C66 113 4.438 3.828 -0.229 - 3TET H39 114 4.104 3.791 -0.273 - 3TET H40 115 4.101 3.890 -0.054 - 3TET H41 116 4.289 3.905 0.417 - 3TET H42 117 4.305 4.018 0.592 - 3TET H43 118 4.393 4.156 0.659 - 3TET H44 119 4.476 4.044 0.551 - 3TET H45 120 4.369 4.280 0.223 - 3TET H46 121 4.363 4.170 0.002 - 3TET H47 122 4.469 3.690 0.086 - 3TET H48 123 4.401 3.452 0.079 - 3TET H49 124 4.199 3.372 0.171 - 3TET H50 125 4.088 3.776 0.277 - 3TET H51 126 3.989 3.407 0.281 - 3TET H52 127 3.858 3.677 0.241 - 3TET H53 128 4.039 3.507 0.492 - 3TET H54 129 3.867 3.526 0.447 - 3TET H55 130 3.976 3.667 0.436 - 3TET H56 131 4.533 3.930 -0.063 - 3TET H57 132 4.530 3.809 -0.284 - 4TET C67 133 3.826 3.545 0.095 - 4TET O7 134 3.836 3.425 0.062 - 4TET C68 135 3.754 3.641 -0.000 - 4TET C69 136 3.799 3.770 -0.029 - 4TET C70 137 3.723 3.855 -0.118 - 4TET C71 138 3.606 3.812 -0.182 - 4TET C72 139 3.529 3.894 -0.272 - 4TET C73 140 3.490 4.036 -0.251 - 4TET C74 141 3.425 4.104 -0.352 - 4TET C75 142 3.380 4.046 -0.467 - 4TET O8 143 3.309 4.105 -0.574 - 4TET C76 144 3.233 4.221 -0.545 - 4TET C77 145 3.418 3.914 -0.483 - 4TET C78 146 3.489 3.835 -0.386 - 4TET C79 147 3.522 4.106 -0.127 - 4TET C80 148 3.563 4.239 -0.125 - 4TET C81 149 3.594 4.301 0.000 - 4TET C82 150 3.591 4.233 0.125 - 4TET C83 151 3.536 4.102 0.120 - 4TET C84 152 3.503 4.045 -0.002 - 4TET C85 153 3.517 4.035 0.256 - 4TET N4 154 3.616 3.934 0.260 - 4TET C86 155 3.380 3.969 0.273 - 4TET C87 156 3.567 3.684 -0.147 - 4TET C88 157 3.637 3.596 -0.059 - 4TET H58 158 3.891 3.807 0.017 - 4TET H59 159 3.768 3.952 -0.142 - 4TET H60 160 3.393 4.206 -0.335 - 4TET H61 161 3.190 4.263 -0.637 - 4TET H62 162 3.305 4.295 -0.508 - 4TET H63 163 3.151 4.209 -0.474 - 4TET H64 164 3.385 3.869 -0.576 - 4TET H65 165 3.516 3.731 -0.403 - 4TET H66 166 3.570 4.307 -0.210 - 4TET H67 167 3.626 4.404 0.003 - 4TET H68 168 3.619 4.276 0.220 - 4TET H69 169 3.454 3.947 -0.001 - 4TET H70 170 3.531 4.112 0.332 - 4TET H71 171 3.614 3.862 0.188 - 4TET H72 172 3.377 3.911 0.366 - 4TET H73 173 3.348 3.897 0.198 - 4TET H74 174 3.308 4.052 0.278 - 4TET H75 175 3.475 3.645 -0.188 - 4TET H76 176 3.585 3.501 -0.049 - 5CAP C89 177 3.721 3.153 0.836 - 5CAP O9 178 3.830 3.151 0.737 - 5CAP H77 179 3.729 3.069 0.905 - 5CAP H78 180 3.624 3.149 0.786 - 5CAP H79 181 3.726 3.244 0.897 - 6CAP C90 182 3.989 4.131 0.292 - 6CAP C91 183 3.901 4.106 0.413 - 6CAP C92 184 3.882 4.239 0.497 - 6CAP C93 185 3.974 4.006 0.508 - 6CAP O10 186 3.767 4.064 0.379 - 6CAP C94 187 3.742 3.957 0.304 - 6CAP O11 188 3.818 3.867 0.273 - 6CAP H80 189 4.023 4.036 0.248 - 6CAP H81 190 4.077 4.189 0.323 - 6CAP H82 191 3.941 4.199 0.221 - 6CAP H83 192 3.812 4.305 0.445 - 6CAP H84 193 3.975 4.292 0.514 - 6CAP H85 194 3.841 4.210 0.593 - 6CAP H86 195 3.977 3.907 0.460 - 6CAP H87 196 4.077 4.031 0.534 - 6CAP H88 197 3.917 3.999 0.601 - 4.32877 4.32877 4.32877 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256800.0 - 197 - 1TET C1 1 3.768 2.807 0.667 - 1TET O1 2 3.786 2.895 0.751 - 1TET C2 3 3.873 2.779 0.568 - 1TET C3 4 3.993 2.850 0.567 - 1TET C4 5 4.089 2.832 0.470 - 1TET C5 6 4.072 2.730 0.372 - 1TET C6 7 4.167 2.706 0.254 - 1TET C7 8 4.210 2.808 0.167 - 1TET C8 9 4.311 2.780 0.069 - 1TET C9 10 4.365 2.653 0.059 - 1TET O2 11 4.460 2.648 -0.042 - 1TET C10 12 4.533 2.521 -0.063 - 1TET C11 13 4.317 2.550 0.140 - 1TET C12 14 4.215 2.574 0.235 - 1TET C13 15 4.156 2.945 0.176 - 1TET C14 16 4.245 3.052 0.176 - 1TET C15 17 4.203 3.184 0.158 - 1TET C16 18 4.061 3.209 0.148 - 1TET C17 19 3.971 3.094 0.152 - 1TET C18 20 4.020 2.966 0.165 - 1TET C19 21 3.820 3.116 0.140 - 1TET N1 22 3.804 3.198 0.030 - 1TET C20 23 3.762 3.181 0.263 - 1TET C21 24 3.955 2.648 0.378 - 1TET C22 25 3.852 2.676 0.467 - 1TET H1 26 4.001 2.932 0.639 - 1TET H2 27 4.171 2.902 0.461 - 1TET H3 28 4.349 2.858 0.005 - 1TET H4 29 4.459 2.447 -0.094 - 1TET H5 30 4.583 2.494 0.030 - 1TET H6 31 4.613 2.537 -0.136 - 1TET H7 32 4.358 2.450 0.123 - 1TET H8 33 4.184 2.491 0.296 - 1TET H9 34 4.348 3.020 0.189 - 1TET H10 35 4.271 3.269 0.153 - 1TET H11 36 4.025 3.310 0.129 - 1TET H12 37 3.953 2.881 0.167 - 1TET H13 38 3.772 3.019 0.129 - 1TET H14 39 3.816 3.299 0.040 - 1TET H15 40 3.804 3.281 0.278 - 1TET H16 41 3.793 3.129 0.354 - 1TET H17 42 3.655 3.195 0.265 - 1TET H18 43 3.940 2.573 0.301 - 1TET H19 44 3.759 2.620 0.458 - 2TET C23 45 3.736 3.155 -0.081 - 2TET O3 46 3.710 3.032 -0.100 - 2TET C24 47 3.708 3.235 -0.197 - 2TET C25 48 3.760 3.366 -0.209 - 2TET C26 49 3.719 3.451 -0.309 - 2TET C27 50 3.624 3.405 -0.406 - 2TET C28 51 3.579 3.497 -0.511 - 2TET C29 52 3.667 3.571 -0.598 - 2TET C30 53 3.613 3.651 -0.703 - 2TET C31 54 3.477 3.651 -0.726 - 2TET O4 55 3.435 3.731 -0.832 - 2TET C32 56 3.301 3.732 -0.861 - 2TET C33 57 3.389 3.578 -0.645 - 2TET C34 58 3.439 3.497 -0.543 - 2TET C35 59 3.817 3.548 -0.592 - 2TET C36 60 3.872 3.419 -0.588 - 2TET C37 61 4.014 3.412 -0.587 - 2TET C38 62 4.093 3.531 -0.601 - 2TET C39 63 4.034 3.655 -0.612 - 2TET C40 64 3.896 3.668 -0.604 - 2TET C41 65 4.128 3.780 -0.631 - 2TET N2 66 4.150 3.849 -0.503 - 2TET C42 67 4.079 3.890 -0.716 - 2TET C43 68 3.569 3.278 -0.396 - 2TET C44 69 3.611 3.195 -0.291 - 2TET H20 70 3.837 3.401 -0.142 - 2TET H21 71 3.759 3.551 -0.308 - 2TET H22 72 3.681 3.701 -0.772 - 2TET H23 73 3.264 3.630 -0.875 - 2TET H24 74 3.281 3.789 -0.952 - 2TET H25 75 3.239 3.772 -0.780 - 2TET H26 76 3.281 3.587 -0.651 - 2TET H27 77 3.371 3.438 -0.484 - 2TET H28 78 3.812 3.329 -0.588 - 2TET H29 79 4.069 3.319 -0.580 - 2TET H30 80 4.201 3.522 -0.609 - 2TET H31 81 3.841 3.761 -0.606 - 2TET H32 82 4.222 3.745 -0.672 - 2TET H33 83 4.074 3.861 -0.436 - 2TET H34 84 3.981 3.927 -0.686 - 2TET H35 85 4.084 3.854 -0.819 - 2TET H36 86 4.151 3.972 -0.717 - 2TET H37 87 3.496 3.238 -0.465 - 2TET H38 88 3.559 3.101 -0.281 - 3TET C45 89 4.276 3.893 -0.460 - 3TET O5 90 4.370 3.894 -0.536 - 3TET C46 91 4.293 3.950 -0.323 - 3TET C47 92 4.187 3.939 -0.231 - 3TET C48 93 4.202 3.975 -0.098 - 3TET C49 94 4.317 4.041 -0.064 - 3TET C50 95 4.335 4.090 0.080 - 3TET C51 96 4.316 4.004 0.187 - 3TET C52 97 4.336 4.066 0.316 - 3TET C53 98 4.382 4.198 0.334 - 3TET O6 99 4.425 4.254 0.454 - 3TET C54 100 4.533 4.186 0.525 - 3TET C55 101 4.407 4.274 0.222 - 3TET C56 102 4.386 4.223 0.091 - 3TET C57 103 4.282 3.863 0.174 - 3TET C58 104 4.374 3.785 0.098 - 3TET C59 105 4.344 3.649 0.096 - 3TET C60 106 4.230 3.596 0.160 - 3TET C61 107 4.145 3.674 0.238 - 3TET C62 108 4.174 3.810 0.239 - 3TET C63 109 4.019 3.622 0.299 - 3TET N3 110 3.912 3.682 0.227 - 3TET C64 111 4.003 3.651 0.446 - 3TET C65 112 4.425 4.061 -0.152 - 3TET C66 113 4.411 4.014 -0.283 - 3TET H39 114 4.095 3.893 -0.267 - 3TET H40 115 4.116 3.975 -0.032 - 3TET H41 116 4.326 4.001 0.402 - 3TET H42 117 4.503 4.197 0.629 - 3TET H43 118 4.630 4.235 0.517 - 3TET H44 119 4.545 4.081 0.493 - 3TET H45 120 4.442 4.375 0.243 - 3TET H46 121 4.408 4.290 0.008 - 3TET H47 122 4.457 3.830 0.045 - 3TET H48 123 4.405 3.583 0.036 - 3TET H49 124 4.202 3.492 0.145 - 3TET H50 125 4.111 3.884 0.288 - 3TET H51 126 4.008 3.513 0.295 - 3TET H52 127 3.892 3.776 0.259 - 3TET H53 128 4.012 3.758 0.469 - 3TET H54 129 4.079 3.596 0.502 - 3TET H55 130 3.904 3.607 0.470 - 3TET H56 131 4.515 4.119 -0.136 - 3TET H57 132 4.487 4.043 -0.355 - 4TET C67 133 3.835 3.629 0.127 - 4TET O7 134 3.859 3.512 0.107 - 4TET C68 135 3.753 3.708 0.035 - 4TET C69 136 3.633 3.665 -0.020 - 4TET C70 137 3.570 3.754 -0.112 - 4TET C71 138 3.624 3.874 -0.159 - 4TET C72 139 3.550 3.940 -0.262 - 4TET C73 140 3.513 4.073 -0.253 - 4TET C74 141 3.448 4.135 -0.363 - 4TET C75 142 3.419 4.067 -0.481 - 4TET O8 143 3.350 4.131 -0.584 - 4TET C76 144 3.316 4.049 -0.698 - 4TET C77 145 3.453 3.932 -0.486 - 4TET C78 146 3.521 3.870 -0.379 - 4TET C79 147 3.525 4.159 -0.134 - 4TET C80 148 3.558 4.297 -0.141 - 4TET C81 149 3.561 4.375 -0.026 - 4TET C82 150 3.535 4.316 0.097 - 4TET C83 151 3.506 4.174 0.103 - 4TET C84 152 3.489 4.103 -0.009 - 4TET C85 153 3.481 4.112 0.234 - 4TET N4 154 3.577 4.009 0.263 - 4TET C86 155 3.343 4.045 0.232 - 4TET C87 156 3.746 3.913 -0.103 - 4TET C88 157 3.807 3.831 -0.002 - 4TET H58 158 3.596 3.568 0.007 - 4TET H59 159 3.479 3.719 -0.160 - 4TET H60 160 3.417 4.240 -0.355 - 4TET H61 161 3.266 3.959 -0.658 - 4TET H62 162 3.404 4.024 -0.757 - 4TET H63 163 3.246 4.104 -0.760 - 4TET H64 164 3.432 3.861 -0.566 - 4TET H65 165 3.557 3.768 -0.390 - 4TET H66 166 3.582 4.354 -0.229 - 4TET H67 167 3.604 4.474 -0.027 - 4TET H68 168 3.541 4.375 0.188 - 4TET H69 169 3.457 3.999 -0.013 - 4TET H70 170 3.482 4.189 0.312 - 4TET H71 171 3.564 3.917 0.221 - 4TET H72 172 3.273 4.115 0.186 - 4TET H73 173 3.320 4.029 0.338 - 4TET H74 174 3.347 3.951 0.177 - 4TET H75 175 3.783 4.012 -0.130 - 4TET H76 176 3.897 3.876 0.041 - 5CAP C89 177 3.548 2.769 0.745 - 5CAP O9 178 3.660 2.726 0.664 - 5CAP H77 179 3.555 2.744 0.851 - 5CAP H78 180 3.459 2.725 0.696 - 5CAP H79 181 3.544 2.877 0.729 - 6CAP C90 182 3.949 4.191 0.192 - 6CAP C91 183 3.877 4.209 0.330 - 6CAP C92 184 3.859 4.356 0.349 - 6CAP C93 185 3.966 4.146 0.440 - 6CAP O10 186 3.744 4.154 0.339 - 6CAP C94 187 3.708 4.035 0.295 - 6CAP O11 188 3.784 3.936 0.281 - 6CAP H80 189 3.881 4.216 0.109 - 6CAP H81 190 3.976 4.086 0.182 - 6CAP H82 191 4.033 4.259 0.175 - 6CAP H83 192 3.791 4.400 0.275 - 6CAP H84 193 3.956 4.407 0.350 - 6CAP H85 194 3.814 4.372 0.447 - 6CAP H86 195 3.970 4.041 0.410 - 6CAP H87 196 4.070 4.184 0.438 - 6CAP H88 197 3.935 4.159 0.544 - 4.32311 4.32311 4.32311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 257200.0 - 197 - 1TET C1 1 3.850 3.071 0.652 - 1TET O1 2 3.751 3.000 0.641 - 1TET C2 3 3.953 3.070 0.544 - 1TET C3 4 4.035 3.178 0.520 - 1TET C4 5 4.127 3.177 0.410 - 1TET C5 6 4.129 3.070 0.314 - 1TET C6 7 4.216 3.069 0.190 - 1TET C7 8 4.171 3.032 0.057 - 1TET C8 9 4.256 3.048 -0.052 - 1TET C9 10 4.379 3.110 -0.036 - 1TET O2 11 4.452 3.126 -0.150 - 1TET C10 12 4.586 3.170 -0.141 - 1TET C11 13 4.431 3.133 0.093 - 1TET C12 14 4.345 3.122 0.202 - 1TET C13 15 4.042 2.961 0.038 - 1TET C14 16 4.031 2.832 -0.011 - 1TET C15 17 3.904 2.766 -0.019 - 1TET C16 18 3.794 2.834 0.033 - 1TET C17 19 3.802 2.966 0.074 - 1TET C18 20 3.923 3.029 0.075 - 1TET C19 21 3.676 3.042 0.114 - 1TET N1 22 3.655 3.141 0.013 - 1TET C20 23 3.675 3.111 0.250 - 1TET C21 24 4.059 2.957 0.350 - 1TET C22 25 3.967 2.954 0.459 - 1TET H1 26 4.028 3.269 0.580 - 1TET H2 27 4.188 3.267 0.401 - 1TET H3 28 4.223 3.018 -0.151 - 1TET H4 29 4.591 3.270 -0.097 - 1TET H5 30 4.633 3.172 -0.239 - 1TET H6 31 4.644 3.094 -0.088 - 1TET H7 32 4.529 3.177 0.105 - 1TET H8 33 4.390 3.156 0.295 - 1TET H9 34 4.118 2.775 -0.042 - 1TET H10 35 3.896 2.663 -0.054 - 1TET H11 36 3.694 2.794 0.033 - 1TET H12 37 3.940 3.134 0.096 - 1TET H13 38 3.588 2.977 0.116 - 1TET H14 39 3.705 3.229 0.018 - 1TET H15 40 3.580 3.164 0.256 - 1TET H16 41 3.755 3.187 0.244 - 1TET H17 42 3.690 3.034 0.327 - 1TET H18 43 4.055 2.867 0.290 - 1TET H19 44 3.911 2.861 0.468 - 2TET C23 45 3.599 3.113 -0.110 - 2TET O3 46 3.543 3.001 -0.121 - 2TET C24 47 3.597 3.215 -0.221 - 2TET C25 48 3.682 3.322 -0.217 - 2TET C26 49 3.685 3.412 -0.326 - 2TET C27 50 3.602 3.403 -0.435 - 2TET C28 51 3.602 3.493 -0.546 - 2TET C29 52 3.719 3.541 -0.618 - 2TET C30 53 3.695 3.635 -0.712 - 2TET C31 54 3.568 3.690 -0.737 - 2TET O4 55 3.564 3.780 -0.843 - 2TET C32 56 3.438 3.788 -0.919 - 2TET C33 57 3.458 3.641 -0.669 - 2TET C34 58 3.472 3.544 -0.581 - 2TET C35 59 3.858 3.487 -0.595 - 2TET C36 60 3.876 3.348 -0.573 - 2TET C37 61 4.005 3.295 -0.568 - 2TET C38 62 4.116 3.375 -0.579 - 2TET C39 63 4.100 3.515 -0.601 - 2TET C40 64 3.971 3.572 -0.609 - 2TET C41 65 4.220 3.602 -0.614 - 2TET N2 66 4.225 3.697 -0.501 - 2TET C42 67 4.220 3.675 -0.750 - 2TET C43 68 3.516 3.288 -0.437 - 2TET C44 69 3.515 3.197 -0.335 - 2TET H20 70 3.756 3.334 -0.138 - 2TET H21 71 3.756 3.494 -0.329 - 2TET H22 72 3.786 3.678 -0.755 - 2TET H23 73 3.453 3.836 -1.015 - 2TET H24 74 3.358 3.849 -0.875 - 2TET H25 75 3.395 3.687 -0.929 - 2TET H26 76 3.359 3.681 -0.686 - 2TET H27 77 3.387 3.504 -0.526 - 2TET H28 78 3.788 3.285 -0.561 - 2TET H29 79 4.015 3.191 -0.542 - 2TET H30 80 4.211 3.324 -0.567 - 2TET H31 81 3.947 3.678 -0.608 - 2TET H32 82 4.305 3.535 -0.606 - 2TET H33 83 4.137 3.727 -0.457 - 2TET H34 84 4.310 3.737 -0.759 - 2TET H35 85 4.132 3.739 -0.755 - 2TET H36 86 4.222 3.603 -0.833 - 2TET H37 87 3.452 3.273 -0.522 - 2TET H38 88 3.443 3.116 -0.336 - 3TET C45 89 4.340 3.741 -0.441 - 3TET O5 90 4.443 3.710 -0.499 - 3TET C46 91 4.344 3.801 -0.305 - 3TET C47 92 4.239 3.781 -0.218 - 3TET C48 93 4.244 3.825 -0.093 - 3TET C49 94 4.353 3.896 -0.036 - 3TET C50 95 4.357 3.946 0.101 - 3TET C51 96 4.299 3.878 0.212 - 3TET C52 97 4.297 3.939 0.338 - 3TET C53 98 4.341 4.075 0.359 - 3TET O6 99 4.313 4.134 0.480 - 3TET C54 100 4.348 4.272 0.501 - 3TET C55 101 4.391 4.140 0.246 - 3TET C56 102 4.403 4.079 0.124 - 3TET C57 103 4.269 3.736 0.203 - 3TET C58 104 4.354 3.646 0.133 - 3TET C59 105 4.319 3.509 0.135 - 3TET C60 106 4.196 3.466 0.180 - 3TET C61 107 4.104 3.559 0.226 - 3TET C62 108 4.141 3.692 0.241 - 3TET C63 109 3.966 3.518 0.284 - 3TET N3 110 3.866 3.596 0.213 - 3TET C64 111 3.952 3.543 0.431 - 3TET C65 112 4.464 3.917 -0.128 - 3TET C66 113 4.460 3.871 -0.264 - 3TET H39 114 4.147 3.741 -0.258 - 3TET H40 115 4.156 3.799 -0.034 - 3TET H41 116 4.261 3.878 0.421 - 3TET H42 117 4.345 4.288 0.609 - 3TET H43 118 4.278 4.335 0.447 - 3TET H44 119 4.448 4.285 0.461 - 3TET H45 120 4.420 4.245 0.256 - 3TET H46 121 4.437 4.134 0.037 - 3TET H47 122 4.445 3.678 0.082 - 3TET H48 123 4.393 3.438 0.097 - 3TET H49 124 4.170 3.361 0.170 - 3TET H50 125 4.065 3.761 0.275 - 3TET H51 126 3.942 3.412 0.275 - 3TET H52 127 3.856 3.695 0.231 - 3TET H53 128 4.025 3.487 0.490 - 3TET H54 129 3.853 3.507 0.461 - 3TET H55 130 3.956 3.651 0.447 - 3TET H56 131 4.551 3.974 -0.097 - 3TET H57 132 4.549 3.887 -0.325 - 4TET C67 133 3.771 3.544 0.123 - 4TET O7 134 3.751 3.420 0.112 - 4TET C68 135 3.702 3.626 0.026 - 4TET C69 136 3.758 3.752 -0.006 - 4TET C70 137 3.700 3.831 -0.104 - 4TET C71 138 3.578 3.799 -0.166 - 4TET C72 139 3.508 3.891 -0.257 - 4TET C73 140 3.487 4.032 -0.234 - 4TET C74 141 3.419 4.108 -0.340 - 4TET C75 142 3.374 4.051 -0.461 - 4TET O8 143 3.321 4.111 -0.572 - 4TET C76 144 3.287 4.249 -0.576 - 4TET C77 145 3.393 3.913 -0.472 - 4TET C78 146 3.464 3.836 -0.379 - 4TET C79 147 3.524 4.107 -0.112 - 4TET C80 148 3.597 4.226 -0.126 - 4TET C81 149 3.639 4.295 -0.012 - 4TET C82 150 3.614 4.242 0.113 - 4TET C83 151 3.551 4.115 0.133 - 4TET C84 152 3.503 4.045 0.016 - 4TET C85 153 3.524 4.061 0.269 - 4TET N4 154 3.605 3.941 0.292 - 4TET C86 155 3.373 4.027 0.293 - 4TET C87 156 3.528 3.669 -0.135 - 4TET C88 157 3.586 3.586 -0.040 - 4TET H58 158 3.857 3.773 0.033 - 4TET H59 159 3.745 3.926 -0.133 - 4TET H60 160 3.394 4.213 -0.325 - 4TET H61 161 3.248 4.265 -0.677 - 4TET H62 162 3.379 4.308 -0.568 - 4TET H63 163 3.215 4.277 -0.500 - 4TET H64 164 3.361 3.863 -0.562 - 4TET H65 165 3.483 3.734 -0.412 - 4TET H66 166 3.628 4.259 -0.225 - 4TET H67 167 3.685 4.394 -0.020 - 4TET H68 168 3.636 4.294 0.207 - 4TET H69 169 3.451 3.952 0.030 - 4TET H70 170 3.550 4.133 0.347 - 4TET H71 171 3.605 3.880 0.211 - 4TET H72 172 3.360 3.984 0.392 - 4TET H73 173 3.336 3.952 0.221 - 4TET H74 174 3.307 4.112 0.279 - 4TET H75 175 3.437 3.631 -0.179 - 4TET H76 176 3.536 3.494 -0.010 - 5CAP C89 177 3.777 3.184 0.850 - 5CAP O9 178 3.869 3.169 0.743 - 5CAP H77 179 3.800 3.274 0.907 - 5CAP H78 180 3.784 3.103 0.923 - 5CAP H79 181 3.675 3.195 0.810 - 6CAP C90 182 3.991 4.116 0.306 - 6CAP C91 183 3.906 4.110 0.438 - 6CAP C92 184 3.911 4.251 0.503 - 6CAP C93 185 3.960 4.013 0.548 - 6CAP O10 186 3.768 4.079 0.409 - 6CAP C94 187 3.737 3.963 0.336 - 6CAP O11 188 3.812 3.878 0.291 - 6CAP H80 189 4.023 4.017 0.273 - 6CAP H81 190 4.082 4.174 0.327 - 6CAP H82 191 3.935 4.160 0.223 - 6CAP H83 192 4.014 4.287 0.518 - 6CAP H84 193 3.856 4.255 0.598 - 6CAP H85 194 3.863 4.325 0.439 - 6CAP H86 195 3.984 3.915 0.505 - 6CAP H87 196 4.060 4.045 0.580 - 6CAP H88 197 3.903 3.994 0.639 - 4.31160 4.31160 4.31160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 257600.0 - 197 - 1TET C1 1 3.907 2.937 0.762 - 1TET O1 2 3.792 2.904 0.798 - 1TET C2 3 3.954 2.887 0.631 - 1TET C3 4 4.063 2.945 0.564 - 1TET C4 5 4.117 2.895 0.443 - 1TET C5 6 4.060 2.779 0.387 - 1TET C6 7 4.114 2.713 0.270 - 1TET C7 8 4.152 2.779 0.143 - 1TET C8 9 4.220 2.708 0.042 - 1TET C9 10 4.238 2.568 0.056 - 1TET O2 11 4.304 2.506 -0.046 - 1TET C10 12 4.349 2.373 -0.026 - 1TET C11 13 4.193 2.503 0.174 - 1TET C12 14 4.135 2.573 0.275 - 1TET C13 15 4.141 2.925 0.129 - 1TET C14 16 4.249 3.003 0.098 - 1TET C15 17 4.227 3.138 0.072 - 1TET C16 18 4.100 3.195 0.084 - 1TET C17 19 3.993 3.110 0.116 - 1TET C18 20 4.015 2.978 0.138 - 1TET C19 21 3.851 3.170 0.119 - 1TET N1 22 3.816 3.243 0.000 - 1TET C20 23 3.839 3.257 0.236 - 1TET C21 24 3.953 2.715 0.454 - 1TET C22 25 3.896 2.768 0.574 - 1TET H1 26 4.107 3.039 0.596 - 1TET H2 27 4.196 2.945 0.388 - 1TET H3 28 4.253 2.763 -0.046 - 1TET H4 29 4.418 2.369 0.058 - 1TET H5 30 4.390 2.340 -0.121 - 1TET H6 31 4.262 2.310 -0.002 - 1TET H7 32 4.205 2.396 0.189 - 1TET H8 33 4.116 2.509 0.361 - 1TET H9 34 4.349 2.961 0.090 - 1TET H10 35 4.312 3.200 0.042 - 1TET H11 36 4.086 3.299 0.055 - 1TET H12 37 3.935 2.911 0.168 - 1TET H13 38 3.778 3.089 0.130 - 1TET H14 39 3.826 3.344 0.007 - 1TET H15 40 3.822 3.180 0.312 - 1TET H16 41 3.751 3.322 0.234 - 1TET H17 42 3.928 3.320 0.238 - 1TET H18 43 3.907 2.628 0.409 - 1TET H19 44 3.811 2.720 0.620 - 2TET C23 45 3.749 3.180 -0.107 - 2TET O3 46 3.715 3.062 -0.108 - 2TET C24 47 3.717 3.256 -0.226 - 2TET C25 48 3.638 3.200 -0.331 - 2TET C26 49 3.586 3.281 -0.434 - 2TET C27 50 3.619 3.417 -0.438 - 2TET C28 51 3.566 3.506 -0.548 - 2TET C29 52 3.654 3.569 -0.640 - 2TET C30 53 3.592 3.647 -0.741 - 2TET C31 54 3.452 3.671 -0.745 - 2TET O4 55 3.404 3.756 -0.841 - 2TET C32 56 3.275 3.725 -0.902 - 2TET C33 57 3.376 3.608 -0.651 - 2TET C34 58 3.427 3.527 -0.552 - 2TET C35 59 3.803 3.547 -0.650 - 2TET C36 60 3.854 3.413 -0.646 - 2TET C37 61 3.992 3.392 -0.652 - 2TET C38 62 4.078 3.505 -0.659 - 2TET C39 63 4.025 3.636 -0.666 - 2TET C40 64 3.887 3.654 -0.665 - 2TET C41 65 4.128 3.751 -0.675 - 2TET N2 66 4.143 3.813 -0.548 - 2TET C42 67 4.088 3.865 -0.767 - 2TET C43 68 3.707 3.472 -0.345 - 2TET C44 69 3.748 3.397 -0.241 - 2TET H20 70 3.607 3.096 -0.332 - 2TET H21 71 3.512 3.235 -0.498 - 2TET H22 72 3.659 3.698 -0.811 - 2TET H23 73 3.254 3.785 -0.991 - 2TET H24 74 3.190 3.751 -0.838 - 2TET H25 75 3.274 3.620 -0.930 - 2TET H26 76 3.268 3.623 -0.647 - 2TET H27 77 3.362 3.473 -0.483 - 2TET H28 78 3.788 3.328 -0.645 - 2TET H29 79 4.036 3.293 -0.656 - 2TET H30 80 4.184 3.485 -0.663 - 2TET H31 81 3.848 3.756 -0.669 - 2TET H32 82 4.224 3.718 -0.716 - 2TET H33 83 4.059 3.812 -0.490 - 2TET H34 84 4.082 3.828 -0.870 - 2TET H35 85 4.158 3.950 -0.766 - 2TET H36 86 3.990 3.899 -0.735 - 2TET H37 87 3.739 3.575 -0.344 - 2TET H38 88 3.815 3.451 -0.174 - 3TET C45 89 4.254 3.882 -0.500 - 3TET O5 90 4.352 3.879 -0.575 - 3TET C46 91 4.269 3.935 -0.366 - 3TET C47 92 4.397 3.981 -0.320 - 3TET C48 93 4.409 4.033 -0.191 - 3TET C49 94 4.297 4.048 -0.110 - 3TET C50 95 4.312 4.101 0.027 - 3TET C51 96 4.312 4.024 0.145 - 3TET C52 97 4.324 4.081 0.266 - 3TET C53 98 4.350 4.219 0.282 - 3TET O6 99 4.364 4.295 0.398 - 3TET C54 100 4.319 4.242 0.521 - 3TET C55 101 4.362 4.297 0.165 - 3TET C56 102 4.343 4.239 0.039 - 3TET C57 103 4.287 3.880 0.139 - 3TET C58 104 4.360 3.790 0.058 - 3TET C59 105 4.326 3.658 0.043 - 3TET C60 106 4.223 3.603 0.118 - 3TET C61 107 4.150 3.684 0.202 - 3TET C62 108 4.176 3.824 0.212 - 3TET C63 109 4.030 3.621 0.274 - 3TET N3 110 3.912 3.685 0.211 - 3TET C64 111 4.030 3.651 0.419 - 3TET C65 112 4.167 4.011 -0.151 - 3TET C66 113 4.156 3.959 -0.279 - 3TET H39 114 4.486 3.989 -0.382 - 3TET H40 115 4.506 4.070 -0.161 - 3TET H41 116 4.309 4.016 0.352 - 3TET H42 117 4.287 4.138 0.514 - 3TET H43 118 4.230 4.300 0.549 - 3TET H44 119 4.396 4.251 0.597 - 3TET H45 120 4.373 4.404 0.180 - 3TET H46 121 4.343 4.310 -0.043 - 3TET H47 122 4.445 3.834 0.006 - 3TET H48 123 4.385 3.592 -0.019 - 3TET H49 124 4.189 3.501 0.104 - 3TET H50 125 4.109 3.890 0.266 - 3TET H51 126 4.024 3.513 0.263 - 3TET H52 127 3.909 3.787 0.221 - 3TET H53 128 3.961 3.582 0.468 - 3TET H54 129 3.999 3.752 0.444 - 3TET H55 130 4.132 3.638 0.456 - 3TET H56 131 4.078 4.028 -0.090 - 3TET H57 132 4.056 3.927 -0.303 - 4TET C67 133 3.852 3.632 0.099 - 4TET O7 134 3.853 3.512 0.084 - 4TET C68 135 3.791 3.720 -0.008 - 4TET C69 136 3.681 3.676 -0.081 - 4TET C70 137 3.630 3.750 -0.185 - 4TET C71 138 3.683 3.878 -0.221 - 4TET C72 139 3.623 3.956 -0.325 - 4TET C73 140 3.582 4.090 -0.303 - 4TET C74 141 3.527 4.163 -0.412 - 4TET C75 142 3.506 4.104 -0.536 - 4TET O8 143 3.447 4.182 -0.629 - 4TET C76 144 3.444 4.129 -0.763 - 4TET C77 145 3.543 3.970 -0.555 - 4TET C78 146 3.596 3.895 -0.453 - 4TET C79 147 3.585 4.156 -0.169 - 4TET C80 148 3.637 4.287 -0.156 - 4TET C81 149 3.649 4.343 -0.028 - 4TET C82 150 3.610 4.286 0.092 - 4TET C83 151 3.556 4.156 0.081 - 4TET C84 152 3.552 4.092 -0.046 - 4TET C85 153 3.514 4.089 0.211 - 4TET N4 154 3.623 3.989 0.237 - 4TET C86 155 3.385 4.014 0.203 - 4TET C87 156 3.788 3.924 -0.145 - 4TET C88 157 3.846 3.847 -0.040 - 4TET H58 158 3.628 3.586 -0.054 - 4TET H59 159 3.549 3.708 -0.244 - 4TET H60 160 3.495 4.265 -0.388 - 4TET H61 161 3.363 4.056 -0.757 - 4TET H62 162 3.540 4.088 -0.795 - 4TET H63 163 3.414 4.202 -0.838 - 4TET H64 164 3.530 3.923 -0.653 - 4TET H65 165 3.623 3.793 -0.472 - 4TET H66 166 3.676 4.335 -0.245 - 4TET H67 167 3.692 4.442 -0.011 - 4TET H68 168 3.624 4.334 0.188 - 4TET H69 169 3.516 3.990 -0.053 - 4TET H70 170 3.510 4.167 0.287 - 4TET H71 171 3.661 3.937 0.159 - 4TET H72 172 3.356 3.967 0.297 - 4TET H73 173 3.397 3.937 0.126 - 4TET H74 174 3.300 4.073 0.169 - 4TET H75 175 3.831 4.020 -0.170 - 4TET H76 176 3.936 3.881 0.012 - 5CAP C89 177 3.957 3.042 0.970 - 5CAP O9 178 3.993 3.007 0.835 - 5CAP H77 179 3.866 3.099 0.952 - 5CAP H78 180 4.042 3.100 1.007 - 5CAP H79 181 3.940 2.947 1.020 - 6CAP C90 182 3.877 4.113 0.565 - 6CAP C91 183 3.730 4.070 0.574 - 6CAP C92 184 3.648 4.163 0.670 - 6CAP C93 185 3.728 3.928 0.647 - 6CAP O10 186 3.663 4.078 0.445 - 6CAP C94 187 3.696 3.998 0.348 - 6CAP O11 188 3.803 3.930 0.346 - 6CAP H80 189 3.948 4.036 0.536 - 6CAP H81 190 3.913 4.153 0.661 - 6CAP H82 191 3.889 4.191 0.489 - 6CAP H83 192 3.647 4.267 0.637 - 6CAP H84 193 3.695 4.161 0.769 - 6CAP H85 194 3.547 4.122 0.680 - 6CAP H86 195 3.624 3.893 0.637 - 6CAP H87 196 3.793 3.854 0.600 - 6CAP H88 197 3.763 3.944 0.750 - 4.33240 4.33240 4.33240 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 259200.0 - 197 - 1TET C1 1 3.789 3.036 0.629 - 1TET O1 2 3.722 2.934 0.633 - 1TET C2 3 3.912 3.044 0.547 - 1TET C3 4 3.984 3.164 0.535 - 1TET C4 5 4.097 3.177 0.451 - 1TET C5 6 4.141 3.064 0.378 - 1TET C6 7 4.247 3.086 0.279 - 1TET C7 8 4.226 3.057 0.143 - 1TET C8 9 4.333 3.081 0.050 - 1TET C9 10 4.454 3.129 0.095 - 1TET O2 11 4.550 3.127 -0.000 - 1TET C10 12 4.683 3.154 0.041 - 1TET C11 13 4.471 3.158 0.235 - 1TET C12 14 4.370 3.129 0.321 - 1TET C13 15 4.107 3.002 0.091 - 1TET C14 16 4.110 2.870 0.048 - 1TET C15 17 3.988 2.815 0.002 - 1TET C16 18 3.868 2.887 0.004 - 1TET C17 19 3.860 3.008 0.073 - 1TET C18 20 3.981 3.069 0.102 - 1TET C19 21 3.724 3.070 0.090 - 1TET N1 22 3.697 3.155 -0.024 - 1TET C20 23 3.721 3.159 0.213 - 1TET C21 24 4.070 2.942 0.392 - 1TET C22 25 3.953 2.933 0.470 - 1TET H1 26 3.959 3.259 0.584 - 1TET H2 27 4.143 3.272 0.428 - 1TET H3 28 4.312 3.055 -0.054 - 1TET H4 29 4.749 3.146 -0.046 - 1TET H5 30 4.716 3.084 0.117 - 1TET H6 31 4.683 3.257 0.078 - 1TET H7 32 4.570 3.184 0.273 - 1TET H8 33 4.395 3.144 0.427 - 1TET H9 34 4.202 2.814 0.054 - 1TET H10 35 3.985 2.711 -0.028 - 1TET H11 36 3.774 2.851 -0.035 - 1TET H12 37 3.987 3.169 0.146 - 1TET H13 38 3.642 2.999 0.099 - 1TET H14 39 3.703 3.256 -0.018 - 1TET H15 40 3.772 3.253 0.190 - 1TET H16 41 3.773 3.108 0.294 - 1TET H17 42 3.618 3.183 0.242 - 1TET H18 43 4.095 2.856 0.329 - 1TET H19 44 3.890 2.845 0.471 - 2TET C23 45 3.630 3.119 -0.145 - 2TET O3 46 3.587 3.005 -0.159 - 2TET C24 47 3.622 3.217 -0.255 - 2TET C25 48 3.694 3.335 -0.246 - 2TET C26 49 3.681 3.432 -0.346 - 2TET C27 50 3.588 3.417 -0.458 - 2TET C28 51 3.566 3.515 -0.560 - 2TET C29 52 3.662 3.582 -0.634 - 2TET C30 53 3.625 3.682 -0.724 - 2TET C31 54 3.492 3.715 -0.749 - 2TET O4 55 3.470 3.812 -0.847 - 2TET C32 56 3.343 3.808 -0.906 - 2TET C33 57 3.395 3.638 -0.685 - 2TET C34 58 3.427 3.546 -0.587 - 2TET C35 59 3.805 3.546 -0.626 - 2TET C36 60 3.849 3.410 -0.620 - 2TET C37 61 3.986 3.381 -0.622 - 2TET C38 62 4.081 3.486 -0.626 - 2TET C39 63 4.039 3.618 -0.629 - 2TET C40 64 3.903 3.644 -0.628 - 2TET C41 65 4.148 3.725 -0.628 - 2TET N2 66 4.167 3.765 -0.491 - 2TET C42 67 4.113 3.846 -0.719 - 2TET C43 68 3.519 3.290 -0.466 - 2TET C44 69 3.538 3.194 -0.365 - 2TET H20 70 3.768 3.342 -0.167 - 2TET H21 71 3.751 3.513 -0.363 - 2TET H22 72 3.696 3.733 -0.788 - 2TET H23 73 3.340 3.893 -0.975 - 2TET H24 74 3.263 3.834 -0.834 - 2TET H25 75 3.322 3.714 -0.955 - 2TET H26 76 3.288 3.641 -0.704 - 2TET H27 77 3.353 3.488 -0.534 - 2TET H28 78 3.780 3.326 -0.626 - 2TET H29 79 4.030 3.281 -0.631 - 2TET H30 80 4.188 3.471 -0.630 - 2TET H31 81 3.869 3.746 -0.616 - 2TET H32 82 4.240 3.682 -0.670 - 2TET H33 83 4.088 3.760 -0.427 - 2TET H34 84 4.032 3.906 -0.679 - 2TET H35 85 4.089 3.807 -0.819 - 2TET H36 86 4.191 3.920 -0.737 - 2TET H37 87 3.451 3.260 -0.546 - 2TET H38 88 3.483 3.100 -0.376 - 3TET C45 89 4.286 3.792 -0.437 - 3TET O5 90 4.391 3.793 -0.503 - 3TET C46 91 4.312 3.816 -0.298 - 3TET C47 92 4.205 3.817 -0.201 - 3TET C48 93 4.233 3.838 -0.065 - 3TET C49 94 4.364 3.851 -0.021 - 3TET C50 95 4.400 3.891 0.120 - 3TET C51 96 4.337 3.824 0.228 - 3TET C52 97 4.345 3.878 0.356 - 3TET C53 98 4.427 3.986 0.383 - 3TET O6 99 4.435 4.022 0.518 - 3TET C54 100 4.547 4.092 0.556 - 3TET C55 101 4.489 4.062 0.277 - 3TET C56 102 4.479 4.007 0.146 - 3TET C57 103 4.285 3.687 0.211 - 3TET C58 104 4.361 3.585 0.156 - 3TET C59 105 4.309 3.454 0.147 - 3TET C60 106 4.180 3.422 0.192 - 3TET C61 107 4.097 3.524 0.245 - 3TET C62 108 4.154 3.650 0.262 - 3TET C63 109 3.949 3.497 0.271 - 3TET N3 110 3.872 3.588 0.184 - 3TET C64 111 3.902 3.531 0.411 - 3TET C65 112 4.471 3.839 -0.115 - 3TET C66 113 4.444 3.824 -0.249 - 3TET H39 114 4.102 3.819 -0.232 - 3TET H40 115 4.158 3.846 0.013 - 3TET H41 116 4.318 3.817 0.441 - 3TET H42 117 4.640 4.064 0.507 - 3TET H43 118 4.557 4.096 0.665 - 3TET H44 119 4.530 4.197 0.532 - 3TET H45 120 4.549 4.150 0.296 - 3TET H46 121 4.539 4.060 0.072 - 3TET H47 122 4.462 3.609 0.125 - 3TET H48 123 4.378 3.379 0.109 - 3TET H49 124 4.147 3.319 0.197 - 3TET H50 125 4.096 3.734 0.300 - 3TET H51 126 3.931 3.391 0.256 - 3TET H52 127 3.866 3.684 0.216 - 3TET H53 128 3.794 3.516 0.417 - 3TET H54 129 3.913 3.638 0.430 - 3TET H55 130 3.948 3.469 0.489 - 3TET H56 131 4.572 3.869 -0.087 - 3TET H57 132 4.535 3.830 -0.307 - 4TET C67 133 3.804 3.552 0.069 - 4TET O7 134 3.813 3.437 0.033 - 4TET C68 135 3.724 3.638 -0.015 - 4TET C69 136 3.767 3.767 -0.044 - 4TET C70 137 3.691 3.866 -0.115 - 4TET C71 138 3.569 3.824 -0.168 - 4TET C72 139 3.485 3.911 -0.258 - 4TET C73 140 3.466 4.049 -0.231 - 4TET C74 141 3.405 4.132 -0.321 - 4TET C75 142 3.361 4.083 -0.444 - 4TET O8 143 3.321 4.180 -0.535 - 4TET C76 144 3.297 4.137 -0.672 - 4TET C77 145 3.381 3.954 -0.479 - 4TET C78 146 3.439 3.866 -0.385 - 4TET C79 147 3.509 4.111 -0.108 - 4TET C80 148 3.583 4.233 -0.111 - 4TET C81 149 3.637 4.283 0.006 - 4TET C82 150 3.608 4.217 0.129 - 4TET C83 151 3.526 4.108 0.137 - 4TET C84 152 3.473 4.056 0.019 - 4TET C85 153 3.508 4.043 0.267 - 4TET N4 154 3.599 3.925 0.272 - 4TET C86 155 3.367 3.989 0.288 - 4TET C87 156 3.527 3.685 -0.151 - 4TET C88 157 3.602 3.598 -0.067 - 4TET H58 158 3.859 3.792 0.007 - 4TET H59 159 3.721 3.970 -0.114 - 4TET H60 160 3.392 4.237 -0.296 - 4TET H61 161 3.214 4.066 -0.678 - 4TET H62 162 3.393 4.106 -0.714 - 4TET H63 163 3.273 4.229 -0.727 - 4TET H64 164 3.354 3.908 -0.574 - 4TET H65 165 3.462 3.765 -0.412 - 4TET H66 166 3.615 4.278 -0.204 - 4TET H67 167 3.711 4.363 0.008 - 4TET H68 168 3.661 4.249 0.218 - 4TET H69 169 3.416 3.964 0.018 - 4TET H70 170 3.532 4.116 0.346 - 4TET H71 171 3.595 3.863 0.191 - 4TET H72 172 3.298 4.071 0.260 - 4TET H73 173 3.360 3.963 0.394 - 4TET H74 174 3.342 3.907 0.221 - 4TET H75 175 3.433 3.654 -0.196 - 4TET H76 176 3.570 3.496 -0.050 - 5CAP C89 177 3.624 3.148 0.760 - 5CAP O9 178 3.755 3.147 0.695 - 5CAP H77 179 3.619 3.075 0.840 - 5CAP H78 180 3.545 3.120 0.690 - 5CAP H79 181 3.602 3.245 0.804 - 6CAP C90 182 3.955 4.110 0.233 - 6CAP C91 183 3.901 4.085 0.375 - 6CAP C92 184 3.902 4.218 0.448 - 6CAP C93 185 3.997 3.989 0.459 - 6CAP O10 186 3.764 4.047 0.377 - 6CAP C94 187 3.730 3.939 0.314 - 6CAP O11 188 3.800 3.849 0.291 - 6CAP H80 189 3.890 4.179 0.179 - 6CAP H81 190 3.956 4.014 0.181 - 6CAP H82 191 4.054 4.156 0.236 - 6CAP H83 192 3.844 4.287 0.387 - 6CAP H84 193 4.006 4.252 0.456 - 6CAP H85 194 3.856 4.215 0.548 - 6CAP H86 195 4.008 3.889 0.418 - 6CAP H87 196 4.092 4.042 0.463 - 6CAP H88 197 3.961 3.982 0.562 - 4.32832 4.32832 4.32832 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 259400.0 - 197 - 1TET C1 1 3.857 2.826 0.701 - 1TET O1 2 3.750 2.766 0.729 - 1TET C2 3 3.928 2.782 0.578 - 1TET C3 4 4.038 2.856 0.536 - 1TET C4 5 4.114 2.817 0.432 - 1TET C5 6 4.077 2.708 0.345 - 1TET C6 7 4.150 2.681 0.217 - 1TET C7 8 4.162 2.776 0.113 - 1TET C8 9 4.226 2.735 -0.002 - 1TET C9 10 4.266 2.609 -0.023 - 1TET O2 11 4.336 2.583 -0.143 - 1TET C10 12 4.333 2.446 -0.192 - 1TET C11 13 4.257 2.517 0.086 - 1TET C12 14 4.197 2.553 0.205 - 1TET C13 15 4.133 2.918 0.121 - 1TET C14 16 4.237 3.010 0.122 - 1TET C15 17 4.211 3.147 0.131 - 1TET C16 18 4.073 3.190 0.144 - 1TET C17 19 3.970 3.094 0.143 - 1TET C18 20 4.002 2.962 0.135 - 1TET C19 21 3.830 3.146 0.155 - 1TET N1 22 3.797 3.229 0.038 - 1TET C20 23 3.809 3.217 0.285 - 1TET C21 24 3.966 2.636 0.388 - 1TET C22 25 3.885 2.670 0.497 - 1TET H1 26 4.072 2.945 0.589 - 1TET H2 27 4.206 2.872 0.422 - 1TET H3 28 4.249 2.813 -0.075 - 1TET H4 29 4.229 2.410 -0.183 - 1TET H5 30 4.396 2.379 -0.134 - 1TET H6 31 4.354 2.442 -0.300 - 1TET H7 32 4.296 2.417 0.073 - 1TET H8 33 4.190 2.478 0.285 - 1TET H9 34 4.340 2.989 0.100 - 1TET H10 35 4.298 3.213 0.139 - 1TET H11 36 4.054 3.296 0.157 - 1TET H12 37 3.917 2.895 0.125 - 1TET H13 38 3.762 3.059 0.167 - 1TET H14 39 3.829 3.325 0.044 - 1TET H15 40 3.851 3.315 0.304 - 1TET H16 41 3.837 3.154 0.370 - 1TET H17 42 3.700 3.239 0.286 - 1TET H18 43 3.936 2.550 0.331 - 1TET H19 44 3.796 2.613 0.518 - 2TET C23 45 3.738 3.184 -0.077 - 2TET O3 46 3.711 3.065 -0.086 - 2TET C24 47 3.705 3.268 -0.191 - 2TET C25 48 3.634 3.218 -0.304 - 2TET C26 49 3.608 3.294 -0.415 - 2TET C27 50 3.646 3.426 -0.422 - 2TET C28 51 3.607 3.510 -0.537 - 2TET C29 52 3.702 3.562 -0.628 - 2TET C30 53 3.661 3.641 -0.730 - 2TET C31 54 3.525 3.672 -0.757 - 2TET O4 55 3.480 3.744 -0.857 - 2TET C32 56 3.571 3.786 -0.961 - 2TET C33 57 3.434 3.613 -0.670 - 2TET C34 58 3.471 3.533 -0.560 - 2TET C35 59 3.843 3.529 -0.620 - 2TET C36 60 3.878 3.394 -0.609 - 2TET C37 61 4.013 3.356 -0.604 - 2TET C38 62 4.114 3.458 -0.614 - 2TET C39 63 4.074 3.593 -0.630 - 2TET C40 64 3.944 3.629 -0.634 - 2TET C41 65 4.183 3.696 -0.657 - 2TET N2 66 4.198 3.775 -0.540 - 2TET C42 67 4.153 3.800 -0.771 - 2TET C43 68 3.717 3.477 -0.307 - 2TET C44 69 3.749 3.399 -0.194 - 2TET H20 70 3.595 3.117 -0.308 - 2TET H21 71 3.549 3.251 -0.495 - 2TET H22 72 3.735 3.673 -0.802 - 2TET H23 73 3.657 3.837 -0.915 - 2TET H24 74 3.518 3.865 -1.015 - 2TET H25 75 3.601 3.709 -1.034 - 2TET H26 76 3.331 3.642 -0.687 - 2TET H27 77 3.391 3.485 -0.504 - 2TET H28 78 3.799 3.319 -0.603 - 2TET H29 79 4.037 3.250 -0.602 - 2TET H30 80 4.221 3.435 -0.618 - 2TET H31 81 3.908 3.730 -0.646 - 2TET H32 82 4.275 3.643 -0.684 - 2TET H33 83 4.113 3.791 -0.485 - 2TET H34 84 4.069 3.863 -0.741 - 2TET H35 85 4.123 3.741 -0.859 - 2TET H36 86 4.235 3.869 -0.787 - 2TET H37 87 3.749 3.580 -0.320 - 2TET H38 88 3.812 3.437 -0.114 - 3TET C45 89 4.316 3.819 -0.485 - 3TET O5 90 4.423 3.803 -0.552 - 3TET C46 91 4.319 3.900 -0.361 - 3TET C47 92 4.443 3.944 -0.311 - 3TET C48 93 4.448 4.005 -0.183 - 3TET C49 94 4.335 4.018 -0.104 - 3TET C50 95 4.332 4.092 0.024 - 3TET C51 96 4.289 4.026 0.140 - 3TET C52 97 4.293 4.097 0.261 - 3TET C53 98 4.333 4.229 0.262 - 3TET O6 99 4.337 4.293 0.382 - 3TET C54 100 4.341 4.439 0.389 - 3TET C55 101 4.380 4.296 0.146 - 3TET C56 102 4.377 4.223 0.025 - 3TET C57 103 4.263 3.882 0.143 - 3TET C58 104 4.359 3.794 0.090 - 3TET C59 105 4.334 3.654 0.099 - 3TET C60 106 4.228 3.607 0.169 - 3TET C61 107 4.131 3.694 0.218 - 3TET C62 108 4.147 3.828 0.205 - 3TET C63 109 4.011 3.637 0.296 - 3TET N3 110 3.898 3.697 0.231 - 3TET C64 111 4.008 3.666 0.444 - 3TET C65 112 4.206 3.980 -0.162 - 3TET C66 113 4.205 3.921 -0.283 - 3TET H39 114 4.534 3.930 -0.368 - 3TET H40 115 4.535 4.049 -0.134 - 3TET H41 116 4.265 4.052 0.356 - 3TET H42 117 4.426 4.477 0.332 - 3TET H43 118 4.348 4.477 0.492 - 3TET H44 119 4.250 4.483 0.346 - 3TET H45 120 4.413 4.399 0.136 - 3TET H46 121 4.412 4.272 -0.066 - 3TET H47 122 4.450 3.834 0.048 - 3TET H48 123 4.410 3.592 0.052 - 3TET H49 124 4.218 3.500 0.183 - 3TET H50 125 4.071 3.900 0.229 - 3TET H51 126 4.015 3.527 0.293 - 3TET H52 127 3.883 3.796 0.249 - 3TET H53 128 4.098 3.621 0.485 - 3TET H54 129 3.916 3.628 0.490 - 3TET H55 130 4.004 3.773 0.468 - 3TET H56 131 4.112 3.990 -0.107 - 3TET H57 132 4.110 3.887 -0.325 - 4TET C67 133 3.829 3.636 0.126 - 4TET O7 134 3.839 3.519 0.098 - 4TET C68 135 3.738 3.719 0.045 - 4TET C69 136 3.623 3.662 -0.011 - 4TET C70 137 3.541 3.734 -0.102 - 4TET C71 138 3.572 3.861 -0.140 - 4TET C72 139 3.492 3.927 -0.242 - 4TET C73 140 3.445 4.061 -0.243 - 4TET C74 141 3.392 4.121 -0.358 - 4TET C75 142 3.373 4.047 -0.474 - 4TET O8 143 3.328 4.109 -0.586 - 4TET C76 144 3.355 4.060 -0.719 - 4TET C77 145 3.413 3.913 -0.475 - 4TET C78 146 3.480 3.861 -0.369 - 4TET C79 147 3.470 4.148 -0.119 - 4TET C80 148 3.512 4.281 -0.130 - 4TET C81 149 3.538 4.368 -0.020 - 4TET C82 150 3.519 4.312 0.113 - 4TET C83 151 3.478 4.177 0.126 - 4TET C84 152 3.452 4.096 0.014 - 4TET C85 153 3.464 4.116 0.272 - 4TET N4 154 3.561 4.013 0.289 - 4TET C86 155 3.314 4.067 0.297 - 4TET C87 156 3.690 3.917 -0.084 - 4TET C88 157 3.763 3.852 0.009 - 4TET H58 158 3.595 3.559 0.005 - 4TET H59 159 3.454 3.680 -0.138 - 4TET H60 160 3.365 4.225 -0.373 - 4TET H61 161 3.464 4.048 -0.736 - 4TET H62 162 3.306 4.132 -0.785 - 4TET H63 163 3.304 3.964 -0.725 - 4TET H64 164 3.389 3.850 -0.561 - 4TET H65 165 3.509 3.757 -0.377 - 4TET H66 166 3.524 4.324 -0.229 - 4TET H67 167 3.570 4.468 -0.044 - 4TET H68 168 3.547 4.376 0.195 - 4TET H69 169 3.430 3.991 0.030 - 4TET H70 170 3.481 4.199 0.341 - 4TET H71 171 3.532 3.914 0.287 - 4TET H72 172 3.243 4.150 0.286 - 4TET H73 173 3.307 4.033 0.400 - 4TET H74 174 3.291 3.986 0.227 - 4TET H75 175 3.722 4.013 -0.122 - 4TET H76 176 3.856 3.895 0.048 - 5CAP C89 177 3.825 2.990 0.881 - 5CAP O9 178 3.909 2.931 0.778 - 5CAP H77 179 3.839 3.099 0.876 - 5CAP H78 180 3.856 2.949 0.978 - 5CAP H79 181 3.720 2.964 0.867 - 6CAP C90 182 3.967 4.152 0.437 - 6CAP C91 183 3.829 4.156 0.509 - 6CAP C92 184 3.826 4.297 0.569 - 6CAP C93 185 3.826 4.053 0.630 - 6CAP O10 186 3.712 4.140 0.431 - 6CAP C94 187 3.688 4.028 0.355 - 6CAP O11 188 3.766 3.937 0.342 - 6CAP H80 189 3.991 4.048 0.411 - 6CAP H81 190 4.045 4.200 0.496 - 6CAP H82 191 3.954 4.201 0.340 - 6CAP H83 192 3.900 4.303 0.649 - 6CAP H84 193 3.729 4.316 0.617 - 6CAP H85 194 3.844 4.375 0.494 - 6CAP H86 195 3.727 4.061 0.678 - 6CAP H87 196 3.847 3.951 0.595 - 6CAP H88 197 3.906 4.072 0.702 - 4.34625 4.34625 4.34625 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 259600.0 - 197 - 1TET C1 1 4.379 3.115 0.683 - 1TET O1 2 4.492 3.108 0.727 - 1TET C2 3 4.324 3.012 0.590 - 1TET C3 4 4.402 2.908 0.540 - 1TET C4 5 4.343 2.809 0.455 - 1TET C5 6 4.215 2.821 0.404 - 1TET C6 7 4.162 2.721 0.307 - 1TET C7 8 4.092 2.756 0.191 - 1TET C8 9 4.059 2.655 0.098 - 1TET C9 10 4.085 2.525 0.124 - 1TET O2 11 4.068 2.422 0.029 - 1TET C10 12 4.077 2.458 -0.107 - 1TET C11 13 4.140 2.485 0.251 - 1TET C12 14 4.176 2.585 0.342 - 1TET C13 15 4.060 2.896 0.153 - 1TET C14 16 4.160 2.991 0.136 - 1TET C15 17 4.120 3.122 0.104 - 1TET C16 18 3.985 3.154 0.097 - 1TET C17 19 3.885 3.054 0.089 - 1TET C18 20 3.927 2.926 0.118 - 1TET C19 21 3.737 3.078 0.068 - 1TET N1 22 3.711 3.166 -0.045 - 1TET C20 23 3.668 3.130 0.189 - 1TET C21 24 4.134 2.924 0.459 - 1TET C22 25 4.185 3.011 0.557 - 1TET H1 26 4.505 2.910 0.574 - 1TET H2 27 4.407 2.738 0.402 - 1TET H3 28 4.015 2.686 0.004 - 1TET H4 29 3.984 2.505 -0.141 - 1TET H5 30 4.100 2.367 -0.162 - 1TET H6 31 4.159 2.525 -0.132 - 1TET H7 32 4.165 2.380 0.266 - 1TET H8 33 4.213 2.553 0.438 - 1TET H9 34 4.266 2.971 0.150 - 1TET H10 35 4.190 3.204 0.087 - 1TET H11 36 3.954 3.258 0.102 - 1TET H12 37 3.848 2.850 0.121 - 1TET H13 38 3.695 2.981 0.043 - 1TET H14 39 3.723 3.265 -0.024 - 1TET H15 40 3.569 3.172 0.169 - 1TET H16 41 3.728 3.208 0.236 - 1TET H17 42 3.650 3.048 0.259 - 1TET H18 43 4.028 2.922 0.441 - 1TET H19 44 4.117 3.079 0.607 - 2TET C23 45 3.654 3.134 -0.169 - 2TET O3 46 3.627 3.014 -0.189 - 2TET C24 47 3.647 3.231 -0.283 - 2TET C25 48 3.694 3.360 -0.277 - 2TET C26 49 3.688 3.449 -0.384 - 2TET C27 50 3.629 3.406 -0.507 - 2TET C28 51 3.608 3.510 -0.604 - 2TET C29 52 3.714 3.590 -0.656 - 2TET C30 53 3.688 3.692 -0.750 - 2TET C31 54 3.555 3.710 -0.793 - 2TET O4 55 3.516 3.809 -0.889 - 2TET C32 56 3.619 3.861 -0.965 - 2TET C33 57 3.448 3.626 -0.745 - 2TET C34 58 3.481 3.524 -0.655 - 2TET C35 59 3.857 3.576 -0.621 - 2TET C36 60 3.919 3.451 -0.616 - 2TET C37 61 4.053 3.435 -0.607 - 2TET C38 62 4.139 3.543 -0.600 - 2TET C39 63 4.085 3.669 -0.599 - 2TET C40 64 3.941 3.686 -0.608 - 2TET C41 65 4.175 3.788 -0.593 - 2TET N2 66 4.186 3.830 -0.452 - 2TET C42 67 4.125 3.903 -0.681 - 2TET C43 68 3.567 3.278 -0.510 - 2TET C44 69 3.581 3.196 -0.401 - 2TET H20 70 3.740 3.404 -0.188 - 2TET H21 71 3.733 3.547 -0.370 - 2TET H22 72 3.774 3.747 -0.786 - 2TET H23 73 3.683 3.925 -0.904 - 2TET H24 74 3.584 3.913 -1.056 - 2TET H25 75 3.683 3.783 -1.006 - 2TET H26 76 3.346 3.638 -0.779 - 2TET H27 77 3.392 3.474 -0.620 - 2TET H28 78 3.857 3.362 -0.629 - 2TET H29 79 4.091 3.333 -0.598 - 2TET H30 80 4.244 3.516 -0.584 - 2TET H31 81 3.895 3.785 -0.616 - 2TET H32 82 4.272 3.747 -0.624 - 2TET H33 83 4.110 3.803 -0.390 - 2TET H34 84 4.092 3.866 -0.778 - 2TET H35 85 4.189 3.991 -0.693 - 2TET H36 86 4.037 3.945 -0.631 - 2TET H37 87 3.509 3.241 -0.593 - 2TET H38 88 3.534 3.098 -0.408 - 3TET C45 89 4.278 3.924 -0.403 - 3TET O5 90 4.357 3.985 -0.471 - 3TET C46 91 4.282 3.956 -0.259 - 3TET C47 92 4.169 3.941 -0.179 - 3TET C48 93 4.172 3.964 -0.044 - 3TET C49 94 4.294 4.003 0.016 - 3TET C50 95 4.304 4.021 0.162 - 3TET C51 96 4.270 3.921 0.260 - 3TET C52 97 4.279 3.948 0.395 - 3TET C53 98 4.325 4.068 0.444 - 3TET O6 99 4.332 4.089 0.581 - 3TET C54 100 4.322 4.222 0.628 - 3TET C55 101 4.366 4.164 0.346 - 3TET C56 102 4.358 4.140 0.210 - 3TET C57 103 4.216 3.791 0.217 - 3TET C58 104 4.288 3.707 0.139 - 3TET C59 105 4.248 3.578 0.102 - 3TET C60 106 4.123 3.537 0.136 - 3TET C61 107 4.042 3.615 0.224 - 3TET C62 108 4.086 3.743 0.255 - 3TET C63 109 3.916 3.552 0.281 - 3TET N3 110 3.810 3.622 0.210 - 3TET C64 111 3.886 3.588 0.425 - 3TET C65 112 4.406 4.031 -0.063 - 3TET C66 113 4.398 4.011 -0.200 - 3TET H39 114 4.076 3.909 -0.225 - 3TET H40 115 4.081 3.963 0.015 - 3TET H41 116 4.249 3.867 0.462 - 3TET H42 117 4.411 4.280 0.599 - 3TET H43 118 4.318 4.221 0.738 - 3TET H44 119 4.228 4.270 0.601 - 3TET H45 120 4.401 4.263 0.373 - 3TET H46 121 4.395 4.222 0.148 - 3TET H47 122 4.391 3.736 0.117 - 3TET H48 123 4.311 3.509 0.046 - 3TET H49 124 4.090 3.437 0.108 - 3TET H50 125 4.023 3.807 0.316 - 3TET H51 126 3.914 3.442 0.282 - 3TET H52 127 3.785 3.718 0.235 - 3TET H53 128 3.970 3.561 0.489 - 3TET H54 129 3.788 3.548 0.457 - 3TET H55 130 3.894 3.696 0.444 - 3TET H56 131 4.495 4.079 -0.024 - 3TET H57 132 4.491 4.025 -0.254 - 4TET C67 133 3.741 3.568 0.103 - 4TET O7 134 3.750 3.446 0.074 - 4TET C68 135 3.671 3.656 0.010 - 4TET C69 136 3.568 3.610 -0.065 - 4TET C70 137 3.498 3.692 -0.159 - 4TET C71 138 3.537 3.824 -0.177 - 4TET C72 139 3.476 3.913 -0.282 - 4TET C73 140 3.462 4.054 -0.272 - 4TET C74 141 3.423 4.127 -0.388 - 4TET C75 142 3.394 4.058 -0.506 - 4TET O8 143 3.351 4.137 -0.608 - 4TET C76 144 3.343 4.083 -0.741 - 4TET C77 145 3.413 3.920 -0.520 - 4TET C78 146 3.453 3.850 -0.406 - 4TET C79 147 3.496 4.146 -0.149 - 4TET C80 148 3.550 4.276 -0.155 - 4TET C81 149 3.574 4.346 -0.037 - 4TET C82 150 3.550 4.287 0.088 - 4TET C83 151 3.486 4.163 0.099 - 4TET C84 152 3.457 4.099 -0.022 - 4TET C85 153 3.460 4.092 0.235 - 4TET N4 154 3.550 3.975 0.238 - 4TET C86 155 3.319 4.045 0.247 - 4TET C87 156 3.649 3.870 -0.112 - 4TET C88 157 3.713 3.793 -0.006 - 4TET H58 158 3.535 3.507 -0.053 - 4TET H59 159 3.414 3.663 -0.223 - 4TET H60 160 3.411 4.235 -0.389 - 4TET H61 161 3.270 4.002 -0.741 - 4TET H62 162 3.442 4.048 -0.771 - 4TET H63 163 3.312 4.156 -0.816 - 4TET H64 164 3.387 3.865 -0.610 - 4TET H65 165 3.461 3.743 -0.420 - 4TET H66 166 3.570 4.328 -0.247 - 4TET H67 167 3.602 4.449 -0.055 - 4TET H68 168 3.595 4.333 0.175 - 4TET H69 169 3.410 4.001 -0.013 - 4TET H70 170 3.491 4.157 0.318 - 4TET H71 171 3.526 3.883 0.200 - 4TET H72 172 3.300 4.013 0.349 - 4TET H73 173 3.302 3.970 0.168 - 4TET H74 174 3.254 4.129 0.222 - 4TET H75 175 3.680 3.973 -0.127 - 4TET H76 176 3.806 3.817 0.044 - 5CAP C89 177 4.335 3.305 0.816 - 5CAP O9 178 4.294 3.210 0.712 - 5CAP H77 179 4.430 3.353 0.796 - 5CAP H78 180 4.338 3.255 0.915 - 5CAP H79 181 4.253 3.377 0.827 - 6CAP C90 182 3.954 4.093 0.246 - 6CAP C91 183 3.858 4.131 0.361 - 6CAP C92 184 3.876 4.281 0.380 - 6CAP C93 185 3.897 4.062 0.498 - 6CAP O10 186 3.720 4.115 0.327 - 6CAP C94 187 3.675 3.990 0.288 - 6CAP O11 188 3.733 3.887 0.295 - 6CAP H80 189 3.964 3.984 0.242 - 6CAP H81 190 4.054 4.137 0.257 - 6CAP H82 191 3.913 4.130 0.152 - 6CAP H83 192 3.799 4.319 0.449 - 6CAP H84 193 3.856 4.341 0.292 - 6CAP H85 194 3.977 4.303 0.419 - 6CAP H86 195 3.840 4.107 0.579 - 6CAP H87 196 3.878 3.955 0.483 - 6CAP H88 197 4.002 4.077 0.524 - 4.33551 4.33551 4.33551 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262000.0 - 197 - 1TET C1 1 4.041 3.098 0.788 - 1TET O1 2 4.080 3.186 0.863 - 1TET C2 3 4.078 3.113 0.644 - 1TET C3 4 4.056 3.002 0.560 - 1TET C4 5 4.098 2.994 0.422 - 1TET C5 6 4.162 3.109 0.368 - 1TET C6 7 4.217 3.105 0.230 - 1TET C7 8 4.150 3.049 0.117 - 1TET C8 9 4.215 3.042 -0.009 - 1TET C9 10 4.350 3.082 -0.019 - 1TET O2 11 4.401 3.063 -0.144 - 1TET C10 12 4.535 3.094 -0.174 - 1TET C11 13 4.414 3.133 0.096 - 1TET C12 14 4.350 3.146 0.216 - 1TET C13 15 4.010 3.001 0.119 - 1TET C14 16 3.999 2.865 0.108 - 1TET C15 17 3.871 2.810 0.097 - 1TET C16 18 3.757 2.889 0.095 - 1TET C17 19 3.768 3.029 0.109 - 1TET C18 20 3.894 3.082 0.120 - 1TET C19 21 3.640 3.118 0.119 - 1TET N1 22 3.634 3.204 0.001 - 1TET C20 23 3.648 3.202 0.253 - 1TET C21 24 4.184 3.217 0.454 - 1TET C22 25 4.141 3.221 0.590 - 1TET H1 26 4.018 2.906 0.594 - 1TET H2 27 4.085 2.909 0.356 - 1TET H3 28 4.170 3.000 -0.098 - 1TET H4 29 4.556 3.067 -0.278 - 1TET H5 30 4.609 3.039 -0.115 - 1TET H6 31 4.567 3.197 -0.160 - 1TET H7 32 4.517 3.168 0.088 - 1TET H8 33 4.402 3.189 0.301 - 1TET H9 34 4.087 2.802 0.103 - 1TET H10 35 3.854 2.703 0.079 - 1TET H11 36 3.661 2.837 0.086 - 1TET H12 37 3.909 3.190 0.124 - 1TET H13 38 3.550 3.055 0.124 - 1TET H14 39 3.688 3.289 0.000 - 1TET H15 40 3.737 3.266 0.260 - 1TET H16 41 3.652 3.137 0.341 - 1TET H17 42 3.563 3.269 0.265 - 1TET H18 43 4.232 3.308 0.418 - 1TET H19 44 4.150 3.305 0.658 - 2TET C23 45 3.577 3.166 -0.123 - 2TET O3 46 3.517 3.060 -0.122 - 2TET C24 47 3.580 3.247 -0.244 - 2TET C25 48 3.657 3.364 -0.261 - 2TET C26 49 3.664 3.439 -0.378 - 2TET C27 50 3.585 3.398 -0.486 - 2TET C28 51 3.563 3.492 -0.594 - 2TET C29 52 3.672 3.549 -0.662 - 2TET C30 53 3.640 3.649 -0.764 - 2TET C31 54 3.511 3.684 -0.793 - 2TET O4 55 3.470 3.769 -0.893 - 2TET C32 56 3.569 3.823 -0.988 - 2TET C33 57 3.408 3.622 -0.726 - 2TET C34 58 3.432 3.529 -0.627 - 2TET C35 59 3.812 3.507 -0.658 - 2TET C36 60 3.853 3.370 -0.649 - 2TET C37 61 3.991 3.342 -0.652 - 2TET C38 62 4.088 3.442 -0.651 - 2TET C39 63 4.046 3.579 -0.663 - 2TET C40 64 3.914 3.605 -0.657 - 2TET C41 65 4.165 3.681 -0.661 - 2TET N2 66 4.192 3.725 -0.523 - 2TET C42 67 4.125 3.813 -0.722 - 2TET C43 68 3.510 3.283 -0.471 - 2TET C44 69 3.504 3.213 -0.350 - 2TET H20 70 3.730 3.399 -0.188 - 2TET H21 71 3.715 3.535 -0.384 - 2TET H22 72 3.717 3.695 -0.826 - 2TET H23 73 3.634 3.745 -1.028 - 2TET H24 74 3.624 3.910 -0.951 - 2TET H25 75 3.501 3.864 -1.063 - 2TET H26 76 3.312 3.655 -0.763 - 2TET H27 77 3.343 3.488 -0.583 - 2TET H28 78 3.771 3.299 -0.652 - 2TET H29 79 4.024 3.238 -0.641 - 2TET H30 80 4.191 3.410 -0.653 - 2TET H31 81 3.891 3.711 -0.659 - 2TET H32 82 4.246 3.630 -0.712 - 2TET H33 83 4.112 3.730 -0.459 - 2TET H34 84 4.065 3.803 -0.814 - 2TET H35 85 4.217 3.864 -0.752 - 2TET H36 86 4.067 3.879 -0.658 - 2TET H37 87 3.449 3.250 -0.554 - 2TET H38 88 3.441 3.126 -0.337 - 3TET C45 89 4.316 3.776 -0.477 - 3TET O5 90 4.407 3.774 -0.559 - 3TET C46 91 4.331 3.817 -0.339 - 3TET C47 92 4.215 3.829 -0.254 - 3TET C48 93 4.219 3.854 -0.118 - 3TET C49 94 4.343 3.885 -0.066 - 3TET C50 95 4.351 3.920 0.082 - 3TET C51 96 4.287 3.852 0.188 - 3TET C52 97 4.289 3.906 0.320 - 3TET C53 98 4.345 4.033 0.345 - 3TET O6 99 4.347 4.069 0.479 - 3TET C54 100 4.397 4.197 0.518 - 3TET C55 101 4.409 4.106 0.241 - 3TET C56 102 4.408 4.050 0.110 - 3TET C57 103 4.231 3.712 0.174 - 3TET C58 104 4.299 3.611 0.093 - 3TET C59 105 4.249 3.481 0.088 - 3TET C60 106 4.132 3.450 0.161 - 3TET C61 107 4.060 3.540 0.236 - 3TET C62 108 4.113 3.674 0.240 - 3TET C63 109 3.927 3.506 0.295 - 3TET N3 110 3.824 3.576 0.222 - 3TET C64 111 3.923 3.535 0.447 - 3TET C65 112 4.455 3.886 -0.149 - 3TET C66 113 4.452 3.851 -0.283 - 3TET H39 114 4.118 3.807 -0.298 - 3TET H40 115 4.130 3.855 -0.055 - 3TET H41 116 4.236 3.848 0.394 - 3TET H42 117 4.335 4.279 0.480 - 3TET H43 118 4.502 4.217 0.493 - 3TET H44 119 4.387 4.207 0.626 - 3TET H45 120 4.454 4.203 0.259 - 3TET H46 121 4.466 4.090 0.028 - 3TET H47 122 4.391 3.645 0.048 - 3TET H48 123 4.293 3.402 0.028 - 3TET H49 124 4.085 3.354 0.139 - 3TET H50 125 4.060 3.758 0.283 - 3TET H51 126 3.915 3.398 0.289 - 3TET H52 127 3.820 3.676 0.241 - 3TET H53 128 4.012 3.492 0.496 - 3TET H54 129 3.832 3.514 0.504 - 3TET H55 130 3.929 3.644 0.448 - 3TET H56 131 4.549 3.910 -0.100 - 3TET H57 132 4.547 3.852 -0.337 - 4TET C67 133 3.770 3.543 0.099 - 4TET O7 134 3.793 3.430 0.053 - 4TET C68 135 3.704 3.646 0.014 - 4TET C69 136 3.768 3.768 -0.018 - 4TET C70 137 3.726 3.852 -0.119 - 4TET C71 138 3.603 3.824 -0.181 - 4TET C72 139 3.546 3.910 -0.291 - 4TET C73 140 3.534 4.049 -0.285 - 4TET C74 141 3.470 4.113 -0.387 - 4TET C75 142 3.430 4.053 -0.506 - 4TET O8 143 3.387 4.136 -0.602 - 4TET C76 144 3.354 4.082 -0.732 - 4TET C77 145 3.452 3.917 -0.516 - 4TET C78 146 3.503 3.845 -0.406 - 4TET C79 147 3.571 4.135 -0.170 - 4TET C80 148 3.633 4.263 -0.184 - 4TET C81 149 3.670 4.344 -0.074 - 4TET C82 150 3.656 4.299 0.058 - 4TET C83 151 3.606 4.172 0.079 - 4TET C84 152 3.562 4.095 -0.034 - 4TET C85 153 3.594 4.117 0.221 - 4TET N4 154 3.661 3.992 0.239 - 4TET C86 155 3.443 4.093 0.250 - 4TET C87 156 3.539 3.704 -0.142 - 4TET C88 157 3.586 3.615 -0.053 - 4TET H58 158 3.865 3.796 0.022 - 4TET H59 159 3.779 3.936 -0.163 - 4TET H60 160 3.450 4.218 -0.372 - 4TET H61 161 3.266 4.020 -0.716 - 4TET H62 162 3.438 4.032 -0.781 - 4TET H63 163 3.314 4.161 -0.797 - 4TET H64 164 3.414 3.862 -0.602 - 4TET H65 165 3.523 3.740 -0.422 - 4TET H66 166 3.642 4.314 -0.280 - 4TET H67 167 3.710 4.443 -0.095 - 4TET H68 168 3.691 4.360 0.140 - 4TET H69 169 3.518 3.999 -0.008 - 4TET H70 170 3.637 4.182 0.297 - 4TET H71 171 3.671 3.932 0.157 - 4TET H72 172 3.435 4.057 0.353 - 4TET H73 173 3.401 4.023 0.178 - 4TET H74 174 3.395 4.191 0.236 - 4TET H75 175 3.445 3.671 -0.186 - 4TET H76 176 3.537 3.520 -0.034 - 5CAP C89 177 3.914 2.985 0.950 - 5CAP O9 178 3.948 3.005 0.816 - 5CAP H77 179 4.001 2.963 1.012 - 5CAP H78 180 3.840 2.904 0.958 - 5CAP H79 181 3.882 3.079 0.995 - 6CAP C90 182 3.786 3.873 0.632 - 6CAP C91 183 3.837 4.002 0.573 - 6CAP C92 184 3.990 3.994 0.532 - 6CAP C93 185 3.820 4.110 0.679 - 6CAP O10 186 3.759 4.037 0.456 - 6CAP C94 187 3.739 3.958 0.345 - 6CAP O11 188 3.790 3.849 0.320 - 6CAP H80 189 3.677 3.876 0.644 - 6CAP H81 190 3.831 3.857 0.731 - 6CAP H82 191 3.818 3.782 0.579 - 6CAP H83 192 4.014 3.889 0.512 - 6CAP H84 193 4.055 4.025 0.614 - 6CAP H85 194 3.995 4.055 0.442 - 6CAP H86 195 3.898 4.109 0.756 - 6CAP H87 196 3.815 4.211 0.635 - 6CAP H88 197 3.723 4.099 0.731 - 4.32293 4.32293 4.32293 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 263200.0 - 197 - 1TET C1 1 4.164 2.885 0.789 - 1TET O1 2 4.052 2.915 0.843 - 1TET C2 3 4.167 2.861 0.641 - 1TET C3 4 4.293 2.839 0.574 - 1TET C4 5 4.280 2.817 0.435 - 1TET C5 6 4.159 2.819 0.362 - 1TET C6 7 4.163 2.798 0.216 - 1TET C7 8 4.089 2.882 0.131 - 1TET C8 9 4.110 2.865 -0.011 - 1TET C9 10 4.194 2.769 -0.062 - 1TET O2 11 4.214 2.743 -0.195 - 1TET C10 12 4.148 2.822 -0.294 - 1TET C11 13 4.267 2.687 0.031 - 1TET C12 14 4.243 2.695 0.166 - 1TET C13 15 4.014 3.003 0.171 - 1TET C14 16 4.068 3.099 0.261 - 1TET C15 17 3.990 3.211 0.292 - 1TET C16 18 3.863 3.231 0.243 - 1TET C17 19 3.806 3.131 0.160 - 1TET C18 20 3.888 3.019 0.121 - 1TET C19 21 3.662 3.135 0.112 - 1TET N1 22 3.662 3.222 -0.004 - 1TET C20 23 3.564 3.206 0.203 - 1TET C21 24 4.042 2.846 0.434 - 1TET C22 25 4.044 2.861 0.572 - 1TET H1 26 4.381 2.838 0.638 - 1TET H2 27 4.375 2.802 0.385 - 1TET H3 28 4.049 2.930 -0.074 - 1TET H4 29 4.038 2.814 -0.294 - 1TET H5 30 4.188 2.798 -0.394 - 1TET H6 31 4.173 2.927 -0.281 - 1TET H7 32 4.330 2.609 -0.009 - 1TET H8 33 4.301 2.632 0.232 - 1TET H9 34 4.162 3.085 0.313 - 1TET H10 35 4.030 3.277 0.367 - 1TET H11 36 3.804 3.315 0.281 - 1TET H12 37 3.849 2.946 0.052 - 1TET H13 38 3.624 3.034 0.093 - 1TET H14 39 3.704 3.313 0.013 - 1TET H15 40 3.565 3.158 0.302 - 1TET H16 41 3.462 3.207 0.162 - 1TET H17 42 3.587 3.311 0.221 - 1TET H18 43 3.949 2.849 0.377 - 1TET H19 44 3.952 2.880 0.627 - 2TET C23 45 3.590 3.197 -0.122 - 2TET O3 46 3.515 3.096 -0.133 - 2TET C24 47 3.592 3.293 -0.238 - 2TET C25 48 3.693 3.394 -0.243 - 2TET C26 49 3.706 3.472 -0.359 - 2TET C27 50 3.620 3.449 -0.470 - 2TET C28 51 3.636 3.532 -0.587 - 2TET C29 52 3.759 3.545 -0.657 - 2TET C30 53 3.772 3.632 -0.766 - 2TET C31 54 3.661 3.706 -0.812 - 2TET O4 55 3.657 3.809 -0.912 - 2TET C32 56 3.779 3.832 -0.990 - 2TET C33 57 3.534 3.680 -0.750 - 2TET C34 58 3.521 3.593 -0.645 - 2TET C35 59 3.882 3.478 -0.611 - 2TET C36 60 3.879 3.339 -0.583 - 2TET C37 61 3.997 3.265 -0.560 - 2TET C38 62 4.124 3.337 -0.558 - 2TET C39 63 4.121 3.476 -0.588 - 2TET C40 64 4.005 3.540 -0.614 - 2TET C41 65 4.253 3.549 -0.591 - 2TET N2 66 4.241 3.655 -0.485 - 2TET C42 67 4.290 3.611 -0.721 - 2TET C43 68 3.519 3.354 -0.462 - 2TET C44 69 3.503 3.281 -0.344 - 2TET H20 70 3.763 3.416 -0.164 - 2TET H21 71 3.783 3.548 -0.353 - 2TET H22 72 3.869 3.637 -0.814 - 2TET H23 73 3.798 3.735 -1.041 - 2TET H24 74 3.862 3.849 -0.921 - 2TET H25 75 3.764 3.913 -1.061 - 2TET H26 76 3.449 3.740 -0.782 - 2TET H27 77 3.421 3.569 -0.611 - 2TET H28 78 3.785 3.287 -0.594 - 2TET H29 79 3.995 3.157 -0.557 - 2TET H30 80 4.220 3.289 -0.543 - 2TET H31 81 4.006 3.645 -0.643 - 2TET H32 82 4.335 3.480 -0.567 - 2TET H33 83 4.152 3.670 -0.438 - 2TET H34 84 4.222 3.691 -0.752 - 2TET H35 85 4.287 3.527 -0.791 - 2TET H36 86 4.392 3.650 -0.723 - 2TET H37 87 3.451 3.335 -0.545 - 2TET H38 88 3.425 3.206 -0.347 - 3TET C45 89 4.351 3.720 -0.433 - 3TET O5 90 4.460 3.691 -0.481 - 3TET C46 91 4.333 3.818 -0.326 - 3TET C47 92 4.438 3.906 -0.295 - 3TET C48 93 4.436 3.980 -0.180 - 3TET C49 94 4.330 3.973 -0.084 - 3TET C50 95 4.329 4.058 0.041 - 3TET C51 96 4.279 4.001 0.159 - 3TET C52 97 4.255 4.088 0.266 - 3TET C53 98 4.278 4.224 0.258 - 3TET O6 99 4.259 4.302 0.374 - 3TET C54 100 4.286 4.440 0.370 - 3TET C55 101 4.341 4.278 0.141 - 3TET C56 102 4.357 4.195 0.029 - 3TET C57 103 4.268 3.852 0.171 - 3TET C58 104 4.384 3.768 0.145 - 3TET C59 105 4.359 3.628 0.147 - 3TET C60 106 4.233 3.572 0.178 - 3TET C61 107 4.125 3.653 0.197 - 3TET C62 108 4.143 3.793 0.199 - 3TET C63 109 3.994 3.591 0.231 - 3TET N3 110 3.883 3.653 0.163 - 3TET C64 111 3.981 3.605 0.381 - 3TET C65 112 4.220 3.896 -0.124 - 3TET C66 113 4.224 3.816 -0.235 - 3TET H39 114 4.527 3.910 -0.357 - 3TET H40 115 4.516 4.049 -0.156 - 3TET H41 116 4.216 4.044 0.357 - 3TET H42 117 4.237 4.486 0.284 - 3TET H43 118 4.392 4.465 0.372 - 3TET H44 119 4.236 4.492 0.451 - 3TET H45 120 4.367 4.383 0.125 - 3TET H46 121 4.401 4.238 -0.061 - 3TET H47 122 4.480 3.810 0.117 - 3TET H48 123 4.446 3.566 0.124 - 3TET H49 124 4.212 3.466 0.175 - 3TET H50 125 4.062 3.858 0.224 - 3TET H51 126 3.994 3.482 0.221 - 3TET H52 127 3.876 3.754 0.175 - 3TET H53 128 3.890 3.558 0.421 - 3TET H54 129 3.977 3.710 0.411 - 3TET H55 130 4.070 3.562 0.429 - 3TET H56 131 4.132 3.887 -0.061 - 3TET H57 132 4.143 3.745 -0.244 - 4TET C67 133 3.789 3.596 0.084 - 4TET O7 134 3.778 3.477 0.070 - 4TET C68 135 3.707 3.681 -0.005 - 4TET C69 136 3.581 3.637 -0.053 - 4TET C70 137 3.501 3.715 -0.139 - 4TET C71 138 3.549 3.839 -0.178 - 4TET C72 139 3.470 3.921 -0.274 - 4TET C73 140 3.432 4.057 -0.259 - 4TET C74 141 3.360 4.119 -0.361 - 4TET C75 142 3.322 4.054 -0.479 - 4TET O8 143 3.256 4.112 -0.588 - 4TET C76 144 3.253 4.252 -0.599 - 4TET C77 145 3.348 3.915 -0.487 - 4TET C78 146 3.428 3.858 -0.388 - 4TET C79 147 3.474 4.140 -0.145 - 4TET C80 148 3.526 4.271 -0.169 - 4TET C81 149 3.562 4.350 -0.056 - 4TET C82 150 3.543 4.302 0.074 - 4TET C83 151 3.497 4.172 0.102 - 4TET C84 152 3.466 4.091 -0.011 - 4TET C85 153 3.489 4.116 0.246 - 4TET N4 154 3.578 4.005 0.247 - 4TET C86 155 3.343 4.082 0.287 - 4TET C87 156 3.675 3.881 -0.133 - 4TET C88 157 3.751 3.802 -0.041 - 4TET H58 158 3.544 3.538 -0.027 - 4TET H59 159 3.402 3.682 -0.170 - 4TET H60 160 3.341 4.225 -0.350 - 4TET H61 161 3.219 4.278 -0.700 - 4TET H62 162 3.356 4.288 -0.583 - 4TET H63 163 3.194 4.302 -0.522 - 4TET H64 164 3.321 3.865 -0.580 - 4TET H65 165 3.452 3.753 -0.401 - 4TET H66 166 3.546 4.304 -0.271 - 4TET H67 167 3.609 4.448 -0.066 - 4TET H68 168 3.578 4.366 0.154 - 4TET H69 169 3.428 3.991 0.005 - 4TET H70 170 3.521 4.190 0.320 - 4TET H71 171 3.611 3.981 0.154 - 4TET H72 172 3.314 3.988 0.240 - 4TET H73 173 3.272 4.159 0.254 - 4TET H74 174 3.336 4.068 0.395 - 4TET H75 175 3.705 3.976 -0.176 - 4TET H76 176 3.844 3.848 -0.007 - 5CAP C89 177 4.274 2.853 0.995 - 5CAP O9 178 4.282 2.877 0.856 - 5CAP H77 179 4.207 2.772 1.027 - 5CAP H78 180 4.244 2.942 1.051 - 5CAP H79 181 4.374 2.826 1.031 - 6CAP C90 182 3.816 3.918 0.587 - 6CAP C91 183 3.806 4.059 0.529 - 6CAP C92 184 3.941 4.103 0.472 - 6CAP C93 185 3.765 4.160 0.644 - 6CAP O10 186 3.698 4.072 0.440 - 6CAP C94 187 3.688 3.988 0.333 - 6CAP O11 188 3.778 3.922 0.282 - 6CAP H80 189 3.715 3.884 0.613 - 6CAP H81 190 3.881 3.912 0.674 - 6CAP H82 191 3.857 3.846 0.514 - 6CAP H83 192 4.013 4.122 0.552 - 6CAP H84 193 3.927 4.193 0.410 - 6CAP H85 194 3.982 4.025 0.408 - 6CAP H86 195 3.845 4.171 0.718 - 6CAP H87 196 3.742 4.258 0.602 - 6CAP H88 197 3.678 4.120 0.696 - 4.33472 4.33472 4.33472 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 263600.0 - 197 - 1TET C1 1 4.457 2.965 0.597 - 1TET O1 2 4.423 3.081 0.632 - 1TET C2 3 4.352 2.883 0.531 - 1TET C3 4 4.371 2.757 0.477 - 1TET C4 5 4.274 2.685 0.407 - 1TET C5 6 4.154 2.752 0.379 - 1TET C6 7 4.056 2.683 0.292 - 1TET C7 8 3.987 2.744 0.180 - 1TET C8 9 3.897 2.664 0.105 - 1TET C9 10 3.881 2.528 0.132 - 1TET O2 11 3.791 2.448 0.068 - 1TET C10 12 3.762 2.474 -0.070 - 1TET C11 13 3.958 2.466 0.236 - 1TET C12 14 4.040 2.543 0.317 - 1TET C13 15 3.993 2.887 0.150 - 1TET C14 16 4.111 2.947 0.121 - 1TET C15 17 4.120 3.090 0.096 - 1TET C16 18 4.001 3.158 0.091 - 1TET C17 19 3.879 3.098 0.119 - 1TET C18 20 3.874 2.963 0.159 - 1TET C19 21 3.746 3.178 0.125 - 1TET N1 22 3.736 3.261 0.005 - 1TET C20 23 3.749 3.259 0.254 - 1TET C21 24 4.117 2.868 0.446 - 1TET C22 25 4.218 2.937 0.513 - 1TET H1 26 4.467 2.709 0.498 - 1TET H2 27 4.297 2.587 0.368 - 1TET H3 28 3.837 2.694 0.020 - 1TET H4 29 3.847 2.521 -0.123 - 1TET H5 30 3.671 2.532 -0.085 - 1TET H6 31 3.738 2.382 -0.124 - 1TET H7 32 3.937 2.362 0.258 - 1TET H8 33 4.098 2.497 0.398 - 1TET H9 34 4.197 2.882 0.107 - 1TET H10 35 4.212 3.143 0.076 - 1TET H11 36 4.000 3.266 0.076 - 1TET H12 37 3.785 2.916 0.198 - 1TET H13 38 3.656 3.119 0.141 - 1TET H14 39 3.790 3.347 0.001 - 1TET H15 40 3.774 3.192 0.336 - 1TET H16 41 3.651 3.294 0.287 - 1TET H17 42 3.821 3.342 0.246 - 1TET H18 43 4.026 2.924 0.425 - 1TET H19 44 4.199 3.035 0.554 - 2TET C23 45 3.671 3.211 -0.111 - 2TET O3 46 3.641 3.095 -0.115 - 2TET C24 47 3.660 3.292 -0.230 - 2TET C25 48 3.740 3.406 -0.247 - 2TET C26 49 3.727 3.481 -0.362 - 2TET C27 50 3.649 3.445 -0.465 - 2TET C28 51 3.643 3.537 -0.581 - 2TET C29 52 3.758 3.589 -0.648 - 2TET C30 53 3.744 3.676 -0.754 - 2TET C31 54 3.617 3.723 -0.801 - 2TET O4 55 3.604 3.819 -0.899 - 2TET C32 56 3.607 3.770 -1.033 - 2TET C33 57 3.503 3.675 -0.733 - 2TET C34 58 3.516 3.576 -0.631 - 2TET C35 59 3.889 3.543 -0.621 - 2TET C36 60 3.917 3.404 -0.620 - 2TET C37 61 4.046 3.355 -0.597 - 2TET C38 62 4.156 3.449 -0.584 - 2TET C39 63 4.130 3.585 -0.588 - 2TET C40 64 4.002 3.628 -0.606 - 2TET C41 65 4.248 3.687 -0.586 - 2TET N2 66 4.233 3.780 -0.474 - 2TET C42 67 4.256 3.765 -0.723 - 2TET C43 68 3.575 3.323 -0.453 - 2TET C44 69 3.576 3.253 -0.334 - 2TET H20 70 3.808 3.435 -0.167 - 2TET H21 71 3.787 3.571 -0.362 - 2TET H22 72 3.830 3.727 -0.798 - 2TET H23 73 3.691 3.703 -1.048 - 2TET H24 74 3.621 3.845 -1.112 - 2TET H25 75 3.512 3.717 -1.048 - 2TET H26 76 3.406 3.720 -0.754 - 2TET H27 77 3.430 3.538 -0.576 - 2TET H28 78 3.840 3.330 -0.640 - 2TET H29 79 4.062 3.247 -0.597 - 2TET H30 80 4.255 3.404 -0.583 - 2TET H31 81 3.986 3.734 -0.607 - 2TET H32 82 4.329 3.615 -0.569 - 2TET H33 83 4.144 3.784 -0.423 - 2TET H34 84 4.259 3.698 -0.810 - 2TET H35 85 4.346 3.826 -0.729 - 2TET H36 86 4.174 3.837 -0.722 - 2TET H37 87 3.506 3.297 -0.533 - 2TET H38 88 3.507 3.169 -0.332 - 3TET C45 89 4.344 3.848 -0.423 - 3TET O5 90 4.447 3.843 -0.492 - 3TET C46 91 4.333 3.920 -0.291 - 3TET C47 92 4.429 4.013 -0.244 - 3TET C48 93 4.423 4.073 -0.120 - 3TET C49 94 4.320 4.043 -0.035 - 3TET C50 95 4.307 4.113 0.091 - 3TET C51 96 4.266 4.046 0.201 - 3TET C52 97 4.228 4.121 0.318 - 3TET C53 98 4.218 4.257 0.310 - 3TET O6 99 4.170 4.318 0.424 - 3TET C54 100 4.065 4.417 0.405 - 3TET C55 101 4.280 4.326 0.202 - 3TET C56 102 4.317 4.251 0.093 - 3TET C57 103 4.259 3.897 0.211 - 3TET C58 104 4.374 3.820 0.179 - 3TET C59 105 4.368 3.681 0.166 - 3TET C60 106 4.250 3.613 0.195 - 3TET C61 107 4.135 3.686 0.230 - 3TET C62 108 4.140 3.826 0.238 - 3TET C63 109 4.007 3.606 0.257 - 3TET N3 110 3.905 3.683 0.187 - 3TET C64 111 3.970 3.608 0.401 - 3TET C65 112 4.216 3.965 -0.083 - 3TET C66 113 4.218 3.911 -0.209 - 3TET H39 114 4.514 4.032 -0.310 - 3TET H40 115 4.502 4.141 -0.089 - 3TET H41 116 4.209 4.072 0.413 - 3TET H42 117 4.029 4.451 0.502 - 3TET H43 118 3.981 4.379 0.344 - 3TET H44 119 4.097 4.510 0.358 - 3TET H45 120 4.296 4.434 0.208 - 3TET H46 121 4.360 4.297 0.005 - 3TET H47 122 4.468 3.866 0.150 - 3TET H48 123 4.453 3.614 0.154 - 3TET H49 124 4.243 3.505 0.201 - 3TET H50 125 4.053 3.881 0.271 - 3TET H51 126 4.019 3.501 0.229 - 3TET H52 127 3.873 3.773 0.222 - 3TET H53 128 3.964 3.711 0.435 - 3TET H54 129 4.051 3.564 0.461 - 3TET H55 130 3.883 3.543 0.412 - 3TET H56 131 4.122 3.960 -0.028 - 3TET H57 132 4.132 3.860 -0.251 - 4TET C67 133 3.843 3.633 0.077 - 4TET O7 134 3.867 3.521 0.043 - 4TET C68 135 3.752 3.715 -0.002 - 4TET C69 136 3.648 3.655 -0.069 - 4TET C70 137 3.571 3.729 -0.156 - 4TET C71 138 3.597 3.861 -0.182 - 4TET C72 139 3.519 3.941 -0.278 - 4TET C73 140 3.471 4.075 -0.262 - 4TET C74 141 3.412 4.144 -0.374 - 4TET C75 142 3.398 4.085 -0.499 - 4TET O8 143 3.336 4.155 -0.605 - 4TET C76 144 3.335 4.092 -0.734 - 4TET C77 145 3.440 3.948 -0.512 - 4TET C78 146 3.496 3.879 -0.404 - 4TET C79 147 3.483 4.152 -0.133 - 4TET C80 148 3.537 4.281 -0.129 - 4TET C81 149 3.562 4.343 -0.007 - 4TET C82 150 3.526 4.283 0.111 - 4TET C83 151 3.474 4.149 0.113 - 4TET C84 152 3.450 4.086 -0.012 - 4TET C85 153 3.454 4.078 0.240 - 4TET N4 154 3.556 3.976 0.244 - 4TET C86 155 3.313 4.009 0.241 - 4TET C87 156 3.700 3.923 -0.109 - 4TET C88 157 3.782 3.852 -0.017 - 4TET H58 158 3.620 3.551 -0.056 - 4TET H59 159 3.496 3.682 -0.219 - 4TET H60 160 3.383 4.247 -0.360 - 4TET H61 161 3.426 4.037 -0.755 - 4TET H62 162 3.321 4.161 -0.817 - 4TET H63 163 3.253 4.021 -0.745 - 4TET H64 164 3.436 3.901 -0.610 - 4TET H65 165 3.539 3.780 -0.418 - 4TET H66 166 3.563 4.322 -0.225 - 4TET H67 167 3.598 4.445 -0.012 - 4TET H68 168 3.545 4.334 0.204 - 4TET H69 169 3.422 3.981 -0.018 - 4TET H70 170 3.465 4.148 0.323 - 4TET H71 171 3.552 3.905 0.172 - 4TET H72 172 3.310 3.922 0.176 - 4TET H73 173 3.239 4.081 0.205 - 4TET H74 174 3.295 3.983 0.346 - 4TET H75 175 3.724 4.030 -0.115 - 4TET H76 176 3.860 3.904 0.036 - 5CAP C89 177 4.668 2.987 0.715 - 5CAP O9 178 4.577 2.910 0.629 - 5CAP H77 179 4.709 3.077 0.669 - 5CAP H78 180 4.751 2.921 0.739 - 5CAP H79 181 4.621 3.018 0.809 - 6CAP C90 182 3.688 3.979 0.613 - 6CAP C91 183 3.763 4.079 0.515 - 6CAP C92 184 3.916 4.044 0.505 - 6CAP C93 185 3.734 4.218 0.560 - 6CAP O10 186 3.696 4.083 0.386 - 6CAP C94 187 3.678 3.978 0.308 - 6CAP O11 188 3.759 3.891 0.284 - 6CAP H80 189 3.749 3.977 0.704 - 6CAP H81 190 3.680 3.880 0.565 - 6CAP H82 191 3.588 4.014 0.640 - 6CAP H83 192 3.973 4.098 0.428 - 6CAP H84 193 3.924 3.935 0.504 - 6CAP H85 194 3.975 4.070 0.594 - 6CAP H86 195 3.628 4.243 0.555 - 6CAP H87 196 3.769 4.234 0.662 - 6CAP H88 197 3.797 4.282 0.496 - 4.34056 4.34056 4.34056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 263800.0 - 197 - 1TET C1 1 3.870 2.659 0.467 - 1TET O1 2 3.770 2.656 0.543 - 1TET C2 3 3.954 2.784 0.476 - 1TET C3 4 4.071 2.797 0.407 - 1TET C4 5 4.132 2.923 0.406 - 1TET C5 6 4.082 3.034 0.478 - 1TET C6 7 4.147 3.168 0.470 - 1TET C7 8 4.192 3.227 0.349 - 1TET C8 9 4.277 3.339 0.359 - 1TET C9 10 4.312 3.391 0.483 - 1TET O2 11 4.408 3.493 0.477 - 1TET C10 12 4.501 3.494 0.588 - 1TET C11 13 4.248 3.347 0.598 - 1TET C12 14 4.175 3.228 0.594 - 1TET C13 15 4.156 3.170 0.214 - 1TET C14 16 4.250 3.165 0.116 - 1TET C15 17 4.215 3.105 -0.008 - 1TET C16 18 4.086 3.062 -0.031 - 1TET C17 19 3.986 3.079 0.067 - 1TET C18 20 4.026 3.130 0.189 - 1TET C19 21 3.845 3.034 0.038 - 1TET N1 22 3.772 3.125 -0.050 - 1TET C20 23 3.751 3.025 0.161 - 1TET C21 24 3.973 3.009 0.563 - 1TET C22 25 3.904 2.888 0.554 - 1TET H1 26 4.115 2.711 0.357 - 1TET H2 27 4.229 2.933 0.361 - 1TET H3 28 4.319 3.388 0.273 - 1TET H4 29 4.461 3.541 0.677 - 1TET H5 30 4.584 3.563 0.568 - 1TET H6 31 4.537 3.393 0.606 - 1TET H7 32 4.276 3.393 0.691 - 1TET H8 33 4.148 3.181 0.688 - 1TET H9 34 4.347 3.205 0.144 - 1TET H10 35 4.295 3.091 -0.080 - 1TET H11 36 4.066 3.022 -0.129 - 1TET H12 37 3.949 3.140 0.264 - 1TET H13 38 3.861 2.937 -0.012 - 1TET H14 39 3.799 3.224 -0.046 - 1TET H15 40 3.728 3.122 0.204 - 1TET H16 41 3.791 2.962 0.242 - 1TET H17 42 3.653 2.981 0.139 - 1TET H18 43 3.929 3.084 0.627 - 1TET H19 44 3.814 2.885 0.615 - 2TET C23 45 3.676 3.091 -0.145 - 2TET O3 46 3.645 2.971 -0.141 - 2TET C24 47 3.629 3.184 -0.250 - 2TET C25 48 3.693 3.305 -0.272 - 2TET C26 49 3.650 3.396 -0.369 - 2TET C27 50 3.547 3.372 -0.455 - 2TET C28 51 3.492 3.477 -0.548 - 2TET C29 52 3.573 3.558 -0.630 - 2TET C30 53 3.507 3.659 -0.712 - 2TET C31 54 3.371 3.678 -0.709 - 2TET O4 55 3.313 3.778 -0.788 - 2TET C32 56 3.294 3.727 -0.925 - 2TET C33 57 3.296 3.593 -0.620 - 2TET C34 58 3.356 3.499 -0.543 - 2TET C35 59 3.717 3.545 -0.652 - 2TET C36 60 3.773 3.425 -0.690 - 2TET C37 61 3.907 3.411 -0.715 - 2TET C38 62 3.993 3.525 -0.716 - 2TET C39 63 3.940 3.652 -0.683 - 2TET C40 64 3.802 3.662 -0.652 - 2TET C41 65 4.028 3.781 -0.681 - 2TET N2 66 4.069 3.819 -0.544 - 2TET C42 67 3.959 3.897 -0.749 - 2TET C43 68 3.487 3.246 -0.439 - 2TET C44 69 3.525 3.148 -0.342 - 2TET H20 70 3.776 3.336 -0.209 - 2TET H21 71 3.692 3.496 -0.379 - 2TET H22 72 3.563 3.719 -0.784 - 2TET H23 73 3.390 3.709 -0.976 - 2TET H24 74 3.242 3.804 -0.982 - 2TET H25 75 3.230 3.639 -0.918 - 2TET H26 76 3.188 3.610 -0.621 - 2TET H27 77 3.294 3.436 -0.481 - 2TET H28 78 3.706 3.339 -0.695 - 2TET H29 79 3.938 3.311 -0.745 - 2TET H30 80 4.095 3.513 -0.749 - 2TET H31 81 3.760 3.758 -0.622 - 2TET H32 82 4.115 3.755 -0.742 - 2TET H33 83 3.994 3.851 -0.483 - 2TET H34 84 3.877 3.939 -0.690 - 2TET H35 85 3.918 3.874 -0.848 - 2TET H36 86 4.023 3.986 -0.762 - 2TET H37 87 3.393 3.224 -0.488 - 2TET H38 88 3.474 3.053 -0.327 - 3TET C45 89 4.200 3.821 -0.497 - 3TET O5 90 4.291 3.779 -0.566 - 3TET C46 91 4.236 3.853 -0.363 - 3TET C47 92 4.143 3.843 -0.259 - 3TET C48 93 4.173 3.862 -0.128 - 3TET C49 94 4.302 3.891 -0.090 - 3TET C50 95 4.339 3.902 0.052 - 3TET C51 96 4.307 3.800 0.148 - 3TET C52 97 4.335 3.819 0.290 - 3TET C53 98 4.395 3.938 0.329 - 3TET O6 99 4.421 3.971 0.456 - 3TET C54 100 4.405 3.867 0.551 - 3TET C55 101 4.439 4.026 0.233 - 3TET C56 102 4.406 4.014 0.097 - 3TET C57 103 4.241 3.673 0.107 - 3TET C58 104 4.278 3.597 -0.002 - 3TET C59 105 4.211 3.482 -0.039 - 3TET C60 106 4.108 3.437 0.042 - 3TET C61 107 4.067 3.514 0.153 - 3TET C62 108 4.133 3.634 0.184 - 3TET C63 109 3.932 3.486 0.223 - 3TET N3 110 3.841 3.584 0.166 - 3TET C64 111 3.935 3.508 0.369 - 3TET C65 112 4.402 3.912 -0.196 - 3TET C66 113 4.366 3.893 -0.327 - 3TET H39 114 4.040 3.814 -0.274 - 3TET H40 115 4.099 3.846 -0.051 - 3TET H41 116 4.310 3.736 0.355 - 3TET H42 117 4.456 3.773 0.530 - 3TET H43 118 4.299 3.840 0.541 - 3TET H44 119 4.431 3.906 0.650 - 3TET H45 120 4.486 4.116 0.271 - 3TET H46 121 4.427 4.089 0.021 - 3TET H47 122 4.363 3.630 -0.062 - 3TET H48 123 4.245 3.425 -0.124 - 3TET H49 124 4.053 3.345 0.022 - 3TET H50 125 4.086 3.703 0.253 - 3TET H51 126 3.896 3.384 0.208 - 3TET H52 127 3.840 3.683 0.188 - 3TET H53 128 4.001 3.438 0.420 - 3TET H54 129 3.833 3.489 0.406 - 3TET H55 130 3.957 3.612 0.393 - 3TET H56 131 4.504 3.938 -0.171 - 3TET H57 132 4.446 3.894 -0.399 - 4TET C67 133 3.766 3.556 0.049 - 4TET O7 134 3.727 3.439 0.031 - 4TET C68 135 3.723 3.662 -0.041 - 4TET C69 136 3.810 3.772 -0.061 - 4TET C70 137 3.783 3.875 -0.150 - 4TET C71 138 3.662 3.873 -0.225 - 4TET C72 139 3.625 3.974 -0.319 - 4TET C73 140 3.627 4.116 -0.295 - 4TET C74 141 3.592 4.201 -0.404 - 4TET C75 142 3.556 4.151 -0.531 - 4TET O8 143 3.535 4.226 -0.643 - 4TET C76 144 3.500 4.364 -0.628 - 4TET C77 145 3.549 4.017 -0.543 - 4TET C78 146 3.589 3.926 -0.444 - 4TET C79 147 3.650 4.183 -0.163 - 4TET C80 148 3.721 4.303 -0.157 - 4TET C81 149 3.744 4.368 -0.029 - 4TET C82 150 3.715 4.306 0.092 - 4TET C83 151 3.643 4.187 0.082 - 4TET C84 152 3.610 4.124 -0.039 - 4TET C85 153 3.613 4.111 0.213 - 4TET N4 154 3.684 3.982 0.207 - 4TET C86 155 3.464 4.075 0.229 - 4TET C87 156 3.580 3.759 -0.202 - 4TET C88 157 3.603 3.660 -0.115 - 4TET H58 158 3.903 3.786 -0.006 - 4TET H59 159 3.843 3.963 -0.157 - 4TET H60 160 3.591 4.310 -0.392 - 4TET H61 161 3.429 4.382 -0.547 - 4TET H62 162 3.456 4.397 -0.722 - 4TET H63 163 3.588 4.427 -0.618 - 4TET H64 164 3.516 3.987 -0.640 - 4TET H65 165 3.580 3.821 -0.471 - 4TET H66 166 3.765 4.350 -0.243 - 4TET H67 167 3.808 4.457 -0.022 - 4TET H68 168 3.736 4.344 0.192 - 4TET H69 169 3.558 4.028 -0.037 - 4TET H70 170 3.643 4.172 0.300 - 4TET H71 171 3.670 3.909 0.136 - 4TET H72 172 3.430 4.003 0.154 - 4TET H73 173 3.401 4.163 0.228 - 4TET H74 174 3.461 4.025 0.327 - 4TET H75 175 3.491 3.750 -0.263 - 4TET H76 176 3.531 3.580 -0.112 - 5CAP C89 177 3.838 2.444 0.388 - 5CAP O9 178 3.909 2.563 0.382 - 5CAP H77 179 3.892 2.368 0.330 - 5CAP H78 180 3.734 2.455 0.353 - 5CAP H79 181 3.841 2.405 0.491 - 6CAP C90 182 3.861 3.950 0.616 - 6CAP C91 183 3.907 4.035 0.492 - 6CAP C92 184 4.042 3.980 0.444 - 6CAP C93 185 3.922 4.182 0.549 - 6CAP O10 186 3.807 4.039 0.393 - 6CAP C94 187 3.785 3.950 0.296 - 6CAP O11 188 3.847 3.846 0.275 - 6CAP H80 189 3.776 3.990 0.671 - 6CAP H81 190 3.945 3.948 0.686 - 6CAP H82 191 3.838 3.847 0.586 - 6CAP H83 192 4.118 3.992 0.520 - 6CAP H84 193 4.064 4.036 0.352 - 6CAP H85 194 4.039 3.873 0.421 - 6CAP H86 195 4.007 4.192 0.617 - 6CAP H87 196 3.938 4.247 0.463 - 6CAP H88 197 3.833 4.210 0.607 - 4.31303 4.31303 4.31303 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264400.0 - 197 - 1TET C1 1 4.200 3.018 0.746 - 1TET O1 2 4.303 2.992 0.802 - 1TET C2 3 4.206 3.032 0.598 - 1TET C3 4 4.107 3.086 0.515 - 1TET C4 5 4.113 3.089 0.380 - 1TET C5 6 4.230 3.046 0.310 - 1TET C6 7 4.257 3.070 0.164 - 1TET C7 8 4.150 3.065 0.070 - 1TET C8 9 4.173 3.086 -0.063 - 1TET C9 10 4.299 3.107 -0.114 - 1TET O2 11 4.342 3.112 -0.242 - 1TET C10 12 4.241 3.106 -0.337 - 1TET C11 13 4.404 3.115 -0.019 - 1TET C12 14 4.384 3.098 0.121 - 1TET C13 15 4.015 3.018 0.104 - 1TET C14 16 3.997 2.881 0.137 - 1TET C15 17 3.872 2.824 0.169 - 1TET C16 18 3.766 2.917 0.172 - 1TET C17 19 3.777 3.056 0.138 - 1TET C18 20 3.900 3.103 0.097 - 1TET C19 21 3.653 3.144 0.130 - 1TET N1 22 3.650 3.235 0.017 - 1TET C20 23 3.660 3.230 0.255 - 1TET C21 24 4.331 2.994 0.392 - 1TET C22 25 4.324 2.988 0.532 - 1TET H1 26 4.011 3.111 0.562 - 1TET H2 27 4.029 3.137 0.334 - 1TET H3 28 4.096 3.075 -0.139 - 1TET H4 29 4.285 3.131 -0.435 - 1TET H5 30 4.171 3.186 -0.312 - 1TET H6 31 4.191 3.010 -0.352 - 1TET H7 32 4.504 3.141 -0.053 - 1TET H8 33 4.471 3.098 0.187 - 1TET H9 34 4.085 2.819 0.135 - 1TET H10 35 3.868 2.721 0.202 - 1TET H11 36 3.666 2.885 0.199 - 1TET H12 37 3.908 3.204 0.061 - 1TET H13 38 3.564 3.082 0.125 - 1TET H14 39 3.699 3.323 0.031 - 1TET H15 40 3.751 3.291 0.257 - 1TET H16 41 3.656 3.164 0.342 - 1TET H17 42 3.579 3.302 0.263 - 1TET H18 43 4.415 2.956 0.337 - 1TET H19 44 4.408 2.946 0.587 - 2TET C23 45 3.580 3.207 -0.100 - 2TET O3 46 3.515 3.106 -0.100 - 2TET C24 47 3.579 3.298 -0.217 - 2TET C25 48 3.658 3.410 -0.225 - 2TET C26 49 3.670 3.477 -0.347 - 2TET C27 50 3.604 3.435 -0.465 - 2TET C28 51 3.607 3.515 -0.591 - 2TET C29 52 3.726 3.532 -0.664 - 2TET C30 53 3.718 3.600 -0.788 - 2TET C31 54 3.603 3.665 -0.837 - 2TET O4 55 3.591 3.741 -0.955 - 2TET C32 56 3.684 3.699 -1.060 - 2TET C33 57 3.483 3.644 -0.758 - 2TET C34 58 3.488 3.577 -0.638 - 2TET C35 59 3.857 3.478 -0.626 - 2TET C36 60 3.872 3.343 -0.607 - 2TET C37 61 3.999 3.294 -0.574 - 2TET C38 62 4.110 3.379 -0.563 - 2TET C39 63 4.099 3.515 -0.596 - 2TET C40 64 3.968 3.562 -0.629 - 2TET C41 65 4.222 3.595 -0.603 - 2TET N2 66 4.236 3.683 -0.487 - 2TET C42 67 4.215 3.682 -0.730 - 2TET C43 68 3.521 3.327 -0.451 - 2TET C44 69 3.509 3.254 -0.336 - 2TET H20 70 3.721 3.441 -0.142 - 2TET H21 71 3.737 3.563 -0.357 - 2TET H22 72 3.810 3.619 -0.843 - 2TET H23 73 3.645 3.738 -1.154 - 2TET H24 74 3.680 3.591 -1.083 - 2TET H25 75 3.783 3.736 -1.033 - 2TET H26 76 3.390 3.688 -0.792 - 2TET H27 77 3.394 3.558 -0.586 - 2TET H28 78 3.793 3.271 -0.626 - 2TET H29 79 4.009 3.191 -0.544 - 2TET H30 80 4.206 3.339 -0.531 - 2TET H31 81 3.959 3.666 -0.656 - 2TET H32 82 4.299 3.517 -0.611 - 2TET H33 83 4.164 3.673 -0.415 - 2TET H34 84 4.199 3.620 -0.817 - 2TET H35 85 4.306 3.741 -0.749 - 2TET H36 86 4.138 3.760 -0.729 - 2TET H37 87 3.479 3.288 -0.543 - 2TET H38 88 3.456 3.159 -0.334 - 3TET C45 89 4.354 3.723 -0.439 - 3TET O5 90 4.453 3.709 -0.510 - 3TET C46 91 4.364 3.774 -0.299 - 3TET C47 92 4.247 3.810 -0.224 - 3TET C48 93 4.260 3.852 -0.093 - 3TET C49 94 4.388 3.871 -0.038 - 3TET C50 95 4.408 3.930 0.092 - 3TET C51 96 4.338 3.869 0.205 - 3TET C52 97 4.359 3.918 0.331 - 3TET C53 98 4.427 4.040 0.358 - 3TET O6 99 4.445 4.098 0.487 - 3TET C54 100 4.375 4.034 0.595 - 3TET C55 101 4.483 4.106 0.248 - 3TET C56 102 4.480 4.052 0.116 - 3TET C57 103 4.268 3.739 0.198 - 3TET C58 104 4.338 3.621 0.166 - 3TET C59 105 4.276 3.493 0.179 - 3TET C60 106 4.137 3.486 0.218 - 3TET C61 107 4.072 3.601 0.251 - 3TET C62 108 4.134 3.728 0.241 - 3TET C63 109 3.935 3.597 0.303 - 3TET N3 110 3.840 3.664 0.216 - 3TET C64 111 3.933 3.659 0.450 - 3TET C65 112 4.504 3.851 -0.117 - 3TET C66 113 4.494 3.802 -0.244 - 3TET H39 114 4.146 3.811 -0.265 - 3TET H40 115 4.168 3.868 -0.039 - 3TET H41 116 4.326 3.859 0.416 - 3TET H42 117 4.428 3.945 0.629 - 3TET H43 118 4.275 4.002 0.567 - 3TET H44 119 4.369 4.107 0.677 - 3TET H45 120 4.536 4.201 0.258 - 3TET H46 121 4.525 4.106 0.035 - 3TET H47 122 4.442 3.623 0.133 - 3TET H48 123 4.330 3.399 0.165 - 3TET H49 124 4.098 3.389 0.245 - 3TET H50 125 4.066 3.812 0.253 - 3TET H51 126 3.903 3.492 0.313 - 3TET H52 127 3.823 3.764 0.230 - 3TET H53 128 3.961 3.763 0.436 - 3TET H54 129 4.007 3.609 0.514 - 3TET H55 130 3.835 3.653 0.498 - 3TET H56 131 4.602 3.864 -0.074 - 3TET H57 132 4.582 3.775 -0.299 - 4TET C67 133 3.763 3.598 0.121 - 4TET O7 134 3.780 3.483 0.089 - 4TET C68 135 3.669 3.674 0.035 - 4TET C69 136 3.715 3.794 -0.026 - 4TET C70 137 3.640 3.863 -0.121 - 4TET C71 138 3.512 3.824 -0.145 - 4TET C72 139 3.436 3.892 -0.248 - 4TET C73 140 3.432 4.031 -0.264 - 4TET C74 141 3.379 4.087 -0.381 - 4TET C75 142 3.326 4.008 -0.488 - 4TET O8 143 3.273 4.071 -0.600 - 4TET C76 144 3.193 4.001 -0.692 - 4TET C77 145 3.338 3.873 -0.470 - 4TET C78 146 3.385 3.816 -0.354 - 4TET C79 147 3.492 4.131 -0.168 - 4TET C80 148 3.577 4.232 -0.212 - 4TET C81 149 3.635 4.320 -0.120 - 4TET C82 150 3.607 4.308 0.018 - 4TET C83 151 3.531 4.202 0.067 - 4TET C84 152 3.474 4.113 -0.027 - 4TET C85 153 3.515 4.175 0.215 - 4TET N4 154 3.571 4.049 0.235 - 4TET C86 155 3.366 4.164 0.254 - 4TET C87 156 3.461 3.705 -0.083 - 4TET C88 157 3.537 3.632 0.005 - 4TET H58 158 3.820 3.813 -0.010 - 4TET H59 159 3.680 3.954 -0.163 - 4TET H60 160 3.373 4.194 -0.392 - 4TET H61 161 3.121 4.070 -0.736 - 4TET H62 162 3.131 3.922 -0.649 - 4TET H63 163 3.262 3.968 -0.771 - 4TET H64 164 3.307 3.811 -0.552 - 4TET H65 165 3.389 3.707 -0.350 - 4TET H66 166 3.590 4.237 -0.320 - 4TET H67 167 3.690 4.401 -0.168 - 4TET H68 168 3.644 4.379 0.090 - 4TET H69 169 3.418 4.025 0.001 - 4TET H70 170 3.555 4.258 0.273 - 4TET H71 171 3.556 3.981 0.161 - 4TET H72 172 3.305 4.248 0.221 - 4TET H73 173 3.348 4.159 0.363 - 4TET H74 174 3.320 4.076 0.209 - 4TET H75 175 3.361 3.673 -0.110 - 4TET H76 176 3.493 3.543 0.049 - 5CAP C89 177 4.079 3.062 0.944 - 5CAP O9 178 4.072 3.039 0.804 - 5CAP H77 179 4.163 3.129 0.968 - 5CAP H78 180 4.098 2.973 1.003 - 5CAP H79 181 3.990 3.115 0.981 - 6CAP C90 182 3.935 4.071 0.483 - 6CAP C91 183 3.797 4.087 0.534 - 6CAP C92 184 3.788 4.219 0.612 - 6CAP C93 185 3.755 3.964 0.615 - 6CAP O10 186 3.700 4.118 0.430 - 6CAP C94 187 3.680 4.034 0.319 - 6CAP O11 188 3.754 3.939 0.290 - 6CAP H80 189 3.946 4.139 0.398 - 6CAP H81 190 3.965 3.970 0.450 - 6CAP H82 191 4.003 4.096 0.566 - 6CAP H83 192 3.819 4.305 0.553 - 6CAP H84 193 3.852 4.218 0.700 - 6CAP H85 194 3.685 4.232 0.648 - 6CAP H86 195 3.748 3.872 0.557 - 6CAP H87 196 3.827 3.957 0.698 - 6CAP H88 197 3.654 3.985 0.655 - 4.31945 4.31945 4.31945 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264800.0 - 197 - 1TET C1 1 4.130 3.054 0.787 - 1TET O1 2 4.198 2.981 0.859 - 1TET C2 3 4.170 3.062 0.649 - 1TET C3 4 4.095 3.135 0.558 - 1TET C4 5 4.127 3.136 0.422 - 1TET C5 6 4.231 3.053 0.373 - 1TET C6 7 4.268 3.055 0.231 - 1TET C7 8 4.169 3.041 0.137 - 1TET C8 9 4.203 3.062 0.005 - 1TET C9 10 4.331 3.091 -0.039 - 1TET O2 11 4.341 3.097 -0.172 - 1TET C10 12 4.471 3.131 -0.229 - 1TET C11 13 4.437 3.090 0.054 - 1TET C12 14 4.398 3.079 0.191 - 1TET C13 15 4.031 2.994 0.157 - 1TET C14 16 4.010 2.897 0.254 - 1TET C15 17 3.885 2.851 0.288 - 1TET C16 18 3.774 2.910 0.238 - 1TET C17 19 3.788 3.011 0.142 - 1TET C18 20 3.918 3.045 0.092 - 1TET C19 21 3.657 3.073 0.102 - 1TET N1 22 3.674 3.132 -0.032 - 1TET C20 23 3.615 3.183 0.207 - 1TET C21 24 4.309 2.985 0.464 - 1TET C22 25 4.282 2.984 0.596 - 1TET H1 26 4.013 3.193 0.599 - 1TET H2 27 4.074 3.192 0.346 - 1TET H3 28 4.130 3.060 -0.075 - 1TET H4 29 4.456 3.150 -0.336 - 1TET H5 30 4.546 3.055 -0.206 - 1TET H6 31 4.509 3.221 -0.178 - 1TET H7 32 4.536 3.121 0.021 - 1TET H8 33 4.476 3.096 0.266 - 1TET H9 34 4.090 2.846 0.307 - 1TET H10 35 3.872 2.779 0.368 - 1TET H11 36 3.677 2.885 0.280 - 1TET H12 37 3.931 3.125 0.020 - 1TET H13 38 3.584 2.992 0.103 - 1TET H14 39 3.703 3.229 -0.024 - 1TET H15 40 3.688 3.263 0.219 - 1TET H16 41 3.600 3.142 0.306 - 1TET H17 42 3.524 3.236 0.175 - 1TET H18 43 4.391 2.922 0.435 - 1TET H19 44 4.342 2.936 0.672 - 2TET C23 45 3.598 3.100 -0.146 - 2TET O3 46 3.519 3.006 -0.147 - 2TET C24 47 3.596 3.203 -0.263 - 2TET C25 48 3.693 3.303 -0.271 - 2TET C26 49 3.674 3.412 -0.359 - 2TET C27 50 3.571 3.411 -0.450 - 2TET C28 51 3.557 3.517 -0.553 - 2TET C29 52 3.665 3.568 -0.629 - 2TET C30 53 3.640 3.670 -0.724 - 2TET C31 54 3.502 3.713 -0.749 - 2TET O4 55 3.466 3.802 -0.848 - 2TET C32 56 3.569 3.856 -0.935 - 2TET C33 57 3.398 3.655 -0.674 - 2TET C34 58 3.428 3.560 -0.586 - 2TET C35 59 3.800 3.508 -0.626 - 2TET C36 60 3.827 3.374 -0.637 - 2TET C37 61 3.961 3.325 -0.632 - 2TET C38 62 4.065 3.423 -0.619 - 2TET C39 63 4.046 3.559 -0.617 - 2TET C40 64 3.909 3.600 -0.612 - 2TET C41 65 4.163 3.653 -0.612 - 2TET N2 66 4.164 3.720 -0.485 - 2TET C42 67 4.151 3.754 -0.727 - 2TET C43 68 3.486 3.300 -0.452 - 2TET C44 69 3.490 3.205 -0.357 - 2TET H20 70 3.771 3.303 -0.196 - 2TET H21 71 3.739 3.498 -0.353 - 2TET H22 72 3.720 3.701 -0.792 - 2TET H23 73 3.632 3.779 -0.979 - 2TET H24 74 3.638 3.919 -0.878 - 2TET H25 75 3.526 3.926 -1.007 - 2TET H26 76 3.294 3.678 -0.695 - 2TET H27 77 3.348 3.517 -0.526 - 2TET H28 78 3.749 3.299 -0.645 - 2TET H29 79 3.979 3.220 -0.646 - 2TET H30 80 4.164 3.378 -0.607 - 2TET H31 81 3.890 3.706 -0.598 - 2TET H32 82 4.256 3.595 -0.630 - 2TET H33 83 4.075 3.733 -0.436 - 2TET H34 84 4.057 3.810 -0.715 - 2TET H35 85 4.160 3.703 -0.823 - 2TET H36 86 4.234 3.825 -0.719 - 2TET H37 87 3.404 3.292 -0.523 - 2TET H38 88 3.414 3.128 -0.351 - 3TET C45 89 4.288 3.748 -0.416 - 3TET O5 90 4.392 3.729 -0.478 - 3TET C46 91 4.293 3.798 -0.276 - 3TET C47 92 4.183 3.794 -0.190 - 3TET C48 93 4.191 3.817 -0.049 - 3TET C49 94 4.312 3.860 0.002 - 3TET C50 95 4.328 3.891 0.147 - 3TET C51 96 4.293 3.800 0.248 - 3TET C52 97 4.280 3.847 0.382 - 3TET C53 98 4.309 3.976 0.416 - 3TET O6 99 4.309 4.008 0.551 - 3TET C54 100 4.310 4.141 0.593 - 3TET C55 101 4.352 4.063 0.319 - 3TET C56 102 4.365 4.017 0.185 - 3TET C57 103 4.241 3.668 0.214 - 3TET C58 104 4.320 3.571 0.148 - 3TET C59 105 4.272 3.446 0.118 - 3TET C60 106 4.139 3.419 0.149 - 3TET C61 107 4.056 3.509 0.208 - 3TET C62 108 4.102 3.642 0.238 - 3TET C63 109 3.908 3.477 0.247 - 3TET N3 110 3.814 3.567 0.171 - 3TET C64 111 3.886 3.490 0.391 - 3TET C65 112 4.420 3.869 -0.082 - 3TET C66 113 4.409 3.846 -0.215 - 3TET H39 114 4.088 3.760 -0.229 - 3TET H40 115 4.100 3.813 0.009 - 3TET H41 116 4.243 3.777 0.455 - 3TET H42 117 4.290 4.134 0.700 - 3TET H43 118 4.232 4.197 0.540 - 3TET H44 119 4.407 4.188 0.584 - 3TET H45 120 4.381 4.164 0.344 - 3TET H46 121 4.407 4.085 0.112 - 3TET H47 122 4.424 3.584 0.119 - 3TET H48 123 4.337 3.379 0.064 - 3TET H49 124 4.112 3.317 0.124 - 3TET H50 125 4.032 3.714 0.279 - 3TET H51 126 3.889 3.375 0.213 - 3TET H52 127 3.805 3.663 0.201 - 3TET H53 128 3.887 3.596 0.417 - 3TET H54 129 3.956 3.435 0.454 - 3TET H55 130 3.786 3.453 0.417 - 3TET H56 131 4.521 3.902 -0.055 - 3TET H57 132 4.501 3.856 -0.271 - 4TET C67 133 3.750 3.533 0.057 - 4TET O7 134 3.745 3.414 0.025 - 4TET C68 135 3.698 3.640 -0.038 - 4TET C69 136 3.771 3.765 -0.043 - 4TET C70 137 3.721 3.875 -0.120 - 4TET C71 138 3.606 3.857 -0.203 - 4TET C72 139 3.556 3.960 -0.296 - 4TET C73 140 3.535 4.099 -0.274 - 4TET C74 141 3.490 4.180 -0.377 - 4TET C75 142 3.445 4.133 -0.502 - 4TET O8 143 3.392 4.221 -0.591 - 4TET C76 144 3.363 4.163 -0.719 - 4TET C77 145 3.455 3.996 -0.520 - 4TET C78 146 3.517 3.912 -0.424 - 4TET C79 147 3.561 4.161 -0.142 - 4TET C80 148 3.626 4.291 -0.126 - 4TET C81 149 3.655 4.339 0.002 - 4TET C82 150 3.617 4.269 0.116 - 4TET C83 151 3.541 4.156 0.101 - 4TET C84 152 3.518 4.102 -0.027 - 4TET C85 153 3.496 4.087 0.222 - 4TET N4 154 3.579 3.966 0.238 - 4TET C86 155 3.351 4.045 0.219 - 4TET C87 156 3.541 3.734 -0.195 - 4TET C88 157 3.584 3.628 -0.119 - 4TET H58 158 3.858 3.784 0.019 - 4TET H59 159 3.764 3.974 -0.105 - 4TET H60 160 3.475 4.287 -0.362 - 4TET H61 161 3.454 4.121 -0.764 - 4TET H62 162 3.320 4.239 -0.785 - 4TET H63 163 3.290 4.081 -0.712 - 4TET H64 164 3.420 3.955 -0.614 - 4TET H65 165 3.544 3.809 -0.443 - 4TET H66 166 3.669 4.344 -0.210 - 4TET H67 167 3.714 4.430 0.008 - 4TET H68 168 3.651 4.304 0.212 - 4TET H69 169 3.459 4.011 -0.035 - 4TET H70 170 3.506 4.145 0.313 - 4TET H71 171 3.559 3.890 0.172 - 4TET H72 172 3.300 4.141 0.209 - 4TET H73 173 3.318 4.001 0.313 - 4TET H74 174 3.328 3.979 0.134 - 4TET H75 175 3.453 3.726 -0.258 - 4TET H76 176 3.533 3.532 -0.123 - 5CAP C89 177 3.995 3.141 0.966 - 5CAP O9 178 4.020 3.125 0.830 - 5CAP H77 179 3.886 3.143 0.975 - 5CAP H78 180 4.029 3.235 1.010 - 5CAP H79 181 4.039 3.060 1.025 - 6CAP C90 182 3.967 4.069 0.248 - 6CAP C91 183 3.890 4.079 0.379 - 6CAP C92 184 3.908 4.227 0.423 - 6CAP C93 185 3.947 3.988 0.487 - 6CAP O10 186 3.747 4.062 0.363 - 6CAP C94 187 3.702 3.956 0.292 - 6CAP O11 188 3.756 3.846 0.277 - 6CAP H80 189 3.949 3.971 0.202 - 6CAP H81 190 4.075 4.077 0.262 - 6CAP H82 191 3.926 4.144 0.180 - 6CAP H83 192 3.866 4.298 0.352 - 6CAP H84 193 4.016 4.247 0.426 - 6CAP H85 194 3.868 4.244 0.523 - 6CAP H86 195 3.906 4.000 0.589 - 6CAP H87 196 3.923 3.884 0.460 - 6CAP H88 197 4.055 3.993 0.486 - 4.33203 4.33203 4.33203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 265000.0 - 197 - 1TET C1 1 4.374 2.901 0.710 - 1TET O1 2 4.324 2.999 0.763 - 1TET C2 3 4.279 2.832 0.616 - 1TET C3 4 4.315 2.708 0.548 - 1TET C4 5 4.237 2.649 0.445 - 1TET C5 6 4.113 2.708 0.409 - 1TET C6 7 4.034 2.637 0.304 - 1TET C7 8 3.975 2.703 0.190 - 1TET C8 9 3.896 2.626 0.105 - 1TET C9 10 3.871 2.491 0.125 - 1TET O2 11 3.794 2.426 0.030 - 1TET C10 12 3.802 2.282 0.023 - 1TET C11 13 3.925 2.429 0.238 - 1TET C12 14 3.998 2.505 0.328 - 1TET C13 15 4.001 2.848 0.164 - 1TET C14 16 4.125 2.912 0.168 - 1TET C15 17 4.133 3.047 0.152 - 1TET C16 18 4.014 3.131 0.137 - 1TET C17 19 3.892 3.066 0.126 - 1TET C18 20 3.886 2.921 0.143 - 1TET C19 21 3.767 3.145 0.090 - 1TET N1 22 3.780 3.225 -0.030 - 1TET C20 23 3.729 3.240 0.208 - 1TET C21 24 4.083 2.832 0.472 - 1TET C22 25 4.158 2.888 0.576 - 1TET H1 26 4.417 2.674 0.567 - 1TET H2 27 4.272 2.562 0.391 - 1TET H3 28 3.853 2.675 0.018 - 1TET H4 29 3.731 2.239 -0.048 - 1TET H5 30 3.778 2.235 0.119 - 1TET H6 31 3.900 2.239 -0.003 - 1TET H7 32 3.924 2.322 0.256 - 1TET H8 33 4.050 2.451 0.408 - 1TET H9 34 4.215 2.853 0.185 - 1TET H10 35 4.224 3.105 0.165 - 1TET H11 36 4.028 3.238 0.129 - 1TET H12 37 3.788 2.875 0.140 - 1TET H13 38 3.679 3.082 0.076 - 1TET H14 39 3.811 3.321 -0.013 - 1TET H15 40 3.633 3.284 0.178 - 1TET H16 41 3.799 3.321 0.231 - 1TET H17 42 3.726 3.179 0.299 - 1TET H18 43 3.994 2.887 0.443 - 1TET H19 44 4.122 2.977 0.624 - 2TET C23 45 3.725 3.193 -0.153 - 2TET O3 46 3.687 3.073 -0.160 - 2TET C24 47 3.729 3.277 -0.271 - 2TET C25 48 3.795 3.405 -0.274 - 2TET C26 49 3.791 3.489 -0.382 - 2TET C27 50 3.708 3.455 -0.490 - 2TET C28 51 3.687 3.548 -0.605 - 2TET C29 52 3.794 3.595 -0.684 - 2TET C30 53 3.759 3.677 -0.792 - 2TET C31 54 3.627 3.717 -0.817 - 2TET O4 55 3.593 3.806 -0.922 - 2TET C32 56 3.687 3.819 -1.031 - 2TET C33 57 3.529 3.663 -0.743 - 2TET C34 58 3.557 3.587 -0.630 - 2TET C35 59 3.933 3.570 -0.654 - 2TET C36 60 3.981 3.439 -0.630 - 2TET C37 61 4.118 3.408 -0.618 - 2TET C38 62 4.214 3.520 -0.615 - 2TET C39 63 4.165 3.648 -0.630 - 2TET C40 64 4.030 3.673 -0.653 - 2TET C41 65 4.261 3.765 -0.641 - 2TET N2 66 4.252 3.819 -0.507 - 2TET C42 67 4.235 3.865 -0.754 - 2TET C43 68 3.643 3.336 -0.491 - 2TET C44 69 3.656 3.240 -0.389 - 2TET H20 70 3.862 3.438 -0.196 - 2TET H21 71 3.854 3.577 -0.374 - 2TET H22 72 3.844 3.714 -0.848 - 2TET H23 73 3.715 3.719 -1.062 - 2TET H24 74 3.773 3.879 -0.999 - 2TET H25 75 3.632 3.868 -1.113 - 2TET H26 76 3.427 3.693 -0.765 - 2TET H27 77 3.481 3.556 -0.558 - 2TET H28 78 3.910 3.358 -0.631 - 2TET H29 79 4.153 3.305 -0.609 - 2TET H30 80 4.317 3.491 -0.593 - 2TET H31 81 3.993 3.774 -0.660 - 2TET H32 82 4.366 3.734 -0.647 - 2TET H33 83 4.161 3.823 -0.460 - 2TET H34 84 4.164 3.937 -0.714 - 2TET H35 85 4.192 3.805 -0.835 - 2TET H36 86 4.320 3.926 -0.786 - 2TET H37 87 3.577 3.312 -0.574 - 2TET H38 88 3.595 3.152 -0.380 - 3TET C45 89 4.341 3.904 -0.453 - 3TET O5 90 4.432 3.948 -0.525 - 3TET C46 91 4.333 3.970 -0.318 - 3TET C47 92 4.432 4.059 -0.268 - 3TET C48 93 4.433 4.112 -0.139 - 3TET C49 94 4.328 4.079 -0.054 - 3TET C50 95 4.314 4.124 0.088 - 3TET C51 96 4.268 4.040 0.199 - 3TET C52 97 4.236 4.104 0.321 - 3TET C53 98 4.238 4.245 0.332 - 3TET O6 99 4.190 4.300 0.450 - 3TET C54 100 4.153 4.440 0.446 - 3TET C55 101 4.300 4.321 0.235 - 3TET C56 102 4.339 4.258 0.117 - 3TET C57 103 4.257 3.892 0.192 - 3TET C58 104 4.363 3.820 0.142 - 3TET C59 105 4.359 3.684 0.135 - 3TET C60 106 4.247 3.616 0.172 - 3TET C61 107 4.138 3.683 0.223 - 3TET C62 108 4.140 3.822 0.227 - 3TET C63 109 4.013 3.610 0.259 - 3TET N3 110 3.898 3.666 0.193 - 3TET C64 111 3.999 3.632 0.419 - 3TET C65 112 4.228 3.993 -0.103 - 3TET C66 113 4.233 3.936 -0.230 - 3TET H39 114 4.517 4.080 -0.334 - 3TET H40 115 4.513 4.180 -0.113 - 3TET H41 116 4.186 4.049 0.400 - 3TET H42 117 4.243 4.501 0.444 - 3TET H43 118 4.097 4.460 0.538 - 3TET H44 119 4.078 4.464 0.371 - 3TET H45 120 4.312 4.429 0.244 - 3TET H46 121 4.386 4.325 0.045 - 3TET H47 122 4.456 3.866 0.106 - 3TET H48 123 4.446 3.630 0.098 - 3TET H49 124 4.247 3.507 0.171 - 3TET H50 125 4.056 3.881 0.263 - 3TET H51 126 4.025 3.501 0.248 - 3TET H52 127 3.846 3.740 0.240 - 3TET H53 128 4.093 3.595 0.460 - 3TET H54 129 3.912 3.572 0.448 - 3TET H55 130 3.985 3.737 0.442 - 3TET H56 131 4.144 3.972 -0.037 - 3TET H57 132 4.159 3.864 -0.261 - 4TET C67 133 3.840 3.608 0.079 - 4TET O7 134 3.894 3.504 0.036 - 4TET C68 135 3.749 3.688 -0.009 - 4TET C69 136 3.649 3.627 -0.086 - 4TET C70 137 3.550 3.696 -0.151 - 4TET C71 138 3.553 3.836 -0.160 - 4TET C72 139 3.464 3.911 -0.255 - 4TET C73 140 3.403 4.039 -0.227 - 4TET C74 141 3.336 4.102 -0.330 - 4TET C75 142 3.310 4.039 -0.459 - 4TET O8 143 3.244 4.095 -0.562 - 4TET C76 144 3.208 4.235 -0.551 - 4TET C77 145 3.365 3.913 -0.482 - 4TET C78 146 3.443 3.856 -0.383 - 4TET C79 147 3.410 4.115 -0.100 - 4TET C80 148 3.435 4.251 -0.098 - 4TET C81 149 3.459 4.315 0.027 - 4TET C82 150 3.442 4.248 0.150 - 4TET C83 151 3.420 4.107 0.149 - 4TET C84 152 3.402 4.043 0.025 - 4TET C85 153 3.428 4.026 0.279 - 4TET N4 154 3.544 3.938 0.267 - 4TET C86 155 3.297 3.949 0.310 - 4TET C87 156 3.660 3.898 -0.088 - 4TET C88 157 3.757 3.825 -0.013 - 4TET H58 158 3.639 3.519 -0.084 - 4TET H59 159 3.474 3.635 -0.199 - 4TET H60 160 3.281 4.195 -0.314 - 4TET H61 161 3.297 4.294 -0.530 - 4TET H62 162 3.120 4.244 -0.486 - 4TET H63 163 3.187 4.269 -0.652 - 4TET H64 164 3.336 3.871 -0.578 - 4TET H65 165 3.488 3.759 -0.405 - 4TET H66 166 3.446 4.304 -0.193 - 4TET H67 167 3.489 4.420 0.022 - 4TET H68 168 3.451 4.300 0.245 - 4TET H69 169 3.386 3.936 0.018 - 4TET H70 170 3.445 4.094 0.363 - 4TET H71 171 3.535 3.838 0.248 - 4TET H72 172 3.315 3.900 0.406 - 4TET H73 173 3.272 3.874 0.235 - 4TET H74 174 3.214 4.019 0.323 - 4TET H75 175 3.660 4.006 -0.099 - 4TET H76 176 3.835 3.881 0.039 - 5CAP C89 177 4.563 2.920 0.837 - 5CAP O9 178 4.499 2.848 0.740 - 5CAP H77 179 4.523 2.916 0.938 - 5CAP H78 180 4.560 3.028 0.817 - 5CAP H79 181 4.669 2.894 0.837 - 6CAP C90 182 3.891 4.094 0.472 - 6CAP C91 183 3.811 4.163 0.357 - 6CAP C92 184 3.886 4.169 0.226 - 6CAP C93 185 3.772 4.307 0.398 - 6CAP O10 186 3.680 4.111 0.341 - 6CAP C94 187 3.672 3.979 0.310 - 6CAP O11 188 3.757 3.893 0.315 - 6CAP H80 189 3.826 4.038 0.539 - 6CAP H81 190 3.942 4.162 0.540 - 6CAP H82 191 3.965 4.027 0.426 - 6CAP H83 192 3.973 4.235 0.225 - 6CAP H84 193 3.820 4.207 0.147 - 6CAP H85 194 3.916 4.069 0.191 - 6CAP H86 195 3.863 4.367 0.392 - 6CAP H87 196 3.712 4.346 0.316 - 6CAP H88 197 3.718 4.305 0.493 - 4.33780 4.33780 4.33780 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 265400.0 - 197 - 1TET C1 1 3.844 3.081 0.652 - 1TET O1 2 3.794 2.973 0.685 - 1TET C2 3 3.946 3.081 0.545 - 1TET C3 4 4.034 3.186 0.529 - 1TET C4 5 4.135 3.184 0.430 - 1TET C5 6 4.148 3.071 0.344 - 1TET C6 7 4.247 3.079 0.230 - 1TET C7 8 4.218 3.051 0.099 - 1TET C8 9 4.311 3.076 0.001 - 1TET C9 10 4.439 3.131 0.026 - 1TET O2 11 4.528 3.149 -0.075 - 1TET C10 12 4.664 3.142 -0.044 - 1TET C11 13 4.467 3.163 0.162 - 1TET C12 14 4.372 3.135 0.260 - 1TET C13 15 4.095 2.988 0.054 - 1TET C14 16 4.103 2.865 -0.023 - 1TET C15 17 3.980 2.808 -0.067 - 1TET C16 18 3.858 2.866 -0.031 - 1TET C17 19 3.851 2.992 0.039 - 1TET C18 20 3.969 3.053 0.077 - 1TET C19 21 3.716 3.053 0.069 - 1TET N1 22 3.684 3.152 -0.032 - 1TET C20 23 3.698 3.119 0.205 - 1TET C21 24 4.051 2.968 0.360 - 1TET C22 25 3.950 2.973 0.451 - 1TET H1 26 4.031 3.269 0.599 - 1TET H2 27 4.202 3.270 0.426 - 1TET H3 28 4.285 3.057 -0.102 - 1TET H4 29 4.721 3.130 -0.136 - 1TET H5 30 4.694 3.062 0.025 - 1TET H6 31 4.694 3.236 0.004 - 1TET H7 32 4.566 3.199 0.188 - 1TET H8 33 4.395 3.162 0.363 - 1TET H9 34 4.198 2.823 -0.052 - 1TET H10 35 3.991 2.711 -0.116 - 1TET H11 36 3.764 2.818 -0.060 - 1TET H12 37 3.968 3.149 0.126 - 1TET H13 38 3.649 2.967 0.068 - 1TET H14 39 3.714 3.249 -0.016 - 1TET H15 40 3.735 3.054 0.285 - 1TET H16 41 3.597 3.148 0.234 - 1TET H17 42 3.759 3.209 0.215 - 1TET H18 43 4.051 2.889 0.285 - 1TET H19 44 3.883 2.889 0.451 - 2TET C23 45 3.595 3.138 -0.137 - 2TET O3 46 3.537 3.030 -0.160 - 2TET C24 47 3.574 3.248 -0.241 - 2TET C25 48 3.656 3.365 -0.244 - 2TET C26 49 3.640 3.463 -0.343 - 2TET C27 50 3.552 3.436 -0.449 - 2TET C28 51 3.543 3.522 -0.562 - 2TET C29 52 3.655 3.557 -0.643 - 2TET C30 53 3.628 3.639 -0.755 - 2TET C31 54 3.504 3.696 -0.783 - 2TET O4 55 3.496 3.773 -0.899 - 2TET C32 56 3.365 3.810 -0.953 - 2TET C33 57 3.405 3.661 -0.701 - 2TET C34 58 3.418 3.580 -0.589 - 2TET C35 59 3.796 3.514 -0.616 - 2TET C36 60 3.827 3.374 -0.592 - 2TET C37 61 3.962 3.330 -0.578 - 2TET C38 62 4.064 3.429 -0.592 - 2TET C39 63 4.039 3.565 -0.611 - 2TET C40 64 3.907 3.602 -0.619 - 2TET C41 65 4.159 3.664 -0.620 - 2TET N2 66 4.173 3.729 -0.493 - 2TET C42 67 4.136 3.769 -0.732 - 2TET C43 68 3.463 3.322 -0.444 - 2TET C44 69 3.474 3.237 -0.341 - 2TET H20 70 3.727 3.378 -0.162 - 2TET H21 71 3.705 3.550 -0.338 - 2TET H22 72 3.714 3.667 -0.817 - 2TET H23 73 3.378 3.870 -1.044 - 2TET H24 74 3.307 3.866 -0.880 - 2TET H25 75 3.305 3.722 -0.977 - 2TET H26 76 3.301 3.689 -0.714 - 2TET H27 77 3.334 3.551 -0.527 - 2TET H28 78 3.753 3.294 -0.586 - 2TET H29 79 3.978 3.224 -0.567 - 2TET H30 80 4.166 3.393 -0.596 - 2TET H31 81 3.879 3.706 -0.639 - 2TET H32 82 4.249 3.608 -0.647 - 2TET H33 83 4.091 3.737 -0.434 - 2TET H34 84 4.219 3.837 -0.750 - 2TET H35 85 4.048 3.830 -0.710 - 2TET H36 86 4.102 3.710 -0.818 - 2TET H37 87 3.400 3.297 -0.530 - 2TET H38 88 3.400 3.158 -0.342 - 3TET C45 89 4.293 3.776 -0.442 - 3TET O5 90 4.387 3.771 -0.518 - 3TET C46 91 4.311 3.815 -0.295 - 3TET C47 92 4.202 3.813 -0.204 - 3TET C48 93 4.224 3.848 -0.067 - 3TET C49 94 4.347 3.888 -0.017 - 3TET C50 95 4.354 3.922 0.129 - 3TET C51 96 4.311 3.833 0.232 - 3TET C52 97 4.326 3.872 0.368 - 3TET C53 98 4.384 3.998 0.404 - 3TET O6 99 4.394 4.030 0.543 - 3TET C54 100 4.354 4.162 0.579 - 3TET C55 101 4.435 4.077 0.303 - 3TET C56 102 4.422 4.039 0.171 - 3TET C57 103 4.261 3.699 0.208 - 3TET C58 104 4.332 3.601 0.135 - 3TET C59 105 4.274 3.477 0.115 - 3TET C60 106 4.156 3.440 0.175 - 3TET C61 107 4.081 3.533 0.250 - 3TET C62 108 4.132 3.663 0.266 - 3TET C63 109 3.945 3.495 0.310 - 3TET N3 110 3.843 3.568 0.246 - 3TET C64 111 3.945 3.516 0.458 - 3TET C65 112 4.455 3.893 -0.105 - 3TET C66 113 4.439 3.859 -0.243 - 3TET H39 114 4.101 3.790 -0.237 - 3TET H40 115 4.137 3.845 -0.003 - 3TET H41 116 4.297 3.809 0.451 - 3TET H42 117 4.260 4.195 0.531 - 3TET H43 118 4.436 4.230 0.554 - 3TET H44 119 4.328 4.170 0.684 - 3TET H45 120 4.476 4.175 0.329 - 3TET H46 121 4.456 4.112 0.098 - 3TET H47 122 4.427 3.629 0.092 - 3TET H48 123 4.324 3.401 0.056 - 3TET H49 124 4.123 3.337 0.159 - 3TET H50 125 4.085 3.740 0.326 - 3TET H51 126 3.926 3.388 0.295 - 3TET H52 127 3.822 3.660 0.285 - 3TET H53 128 3.944 3.623 0.480 - 3TET H54 129 4.037 3.474 0.501 - 3TET H55 130 3.862 3.471 0.512 - 3TET H56 131 4.554 3.908 -0.066 - 3TET H57 132 4.523 3.874 -0.310 - 4TET C67 133 3.774 3.530 0.133 - 4TET O7 134 3.790 3.416 0.080 - 4TET C68 135 3.703 3.626 0.047 - 4TET C69 136 3.758 3.755 0.028 - 4TET C70 137 3.691 3.845 -0.053 - 4TET C71 138 3.573 3.817 -0.122 - 4TET C72 139 3.528 3.912 -0.230 - 4TET C73 140 3.528 4.053 -0.221 - 4TET C74 141 3.499 4.126 -0.339 - 4TET C75 142 3.454 4.063 -0.456 - 4TET O8 143 3.431 4.136 -0.569 - 4TET C76 144 3.421 4.076 -0.699 - 4TET C77 145 3.452 3.927 -0.458 - 4TET C78 146 3.487 3.851 -0.346 - 4TET C79 147 3.558 4.131 -0.100 - 4TET C80 148 3.627 4.252 -0.105 - 4TET C81 149 3.668 4.314 0.010 - 4TET C82 150 3.637 4.260 0.131 - 4TET C83 151 3.561 4.140 0.147 - 4TET C84 152 3.524 4.083 0.027 - 4TET C85 153 3.525 4.074 0.284 - 4TET N4 154 3.592 3.947 0.298 - 4TET C86 155 3.373 4.055 0.297 - 4TET C87 156 3.515 3.696 -0.098 - 4TET C88 157 3.575 3.598 -0.018 - 4TET H58 158 3.850 3.779 0.080 - 4TET H59 159 3.726 3.946 -0.065 - 4TET H60 160 3.501 4.234 -0.340 - 4TET H61 161 3.494 3.998 -0.719 - 4TET H62 162 3.432 4.152 -0.776 - 4TET H63 163 3.319 4.036 -0.713 - 4TET H64 164 3.421 3.876 -0.549 - 4TET H65 165 3.487 3.745 -0.371 - 4TET H66 166 3.660 4.291 -0.200 - 4TET H67 167 3.726 4.405 0.007 - 4TET H68 168 3.672 4.311 0.220 - 4TET H69 169 3.466 3.991 0.034 - 4TET H70 170 3.559 4.138 0.366 - 4TET H71 171 3.563 3.865 0.245 - 4TET H72 172 3.346 4.023 0.397 - 4TET H73 173 3.344 3.985 0.217 - 4TET H74 174 3.310 4.142 0.276 - 4TET H75 175 3.429 3.669 -0.158 - 4TET H76 176 3.533 3.499 -0.006 - 5CAP C89 177 3.714 3.184 0.814 - 5CAP O9 178 3.824 3.191 0.724 - 5CAP H77 179 3.714 3.091 0.872 - 5CAP H78 180 3.616 3.187 0.765 - 5CAP H79 181 3.721 3.270 0.882 - 6CAP C90 182 3.987 4.027 0.245 - 6CAP C91 183 3.921 4.077 0.372 - 6CAP C92 184 3.947 4.225 0.388 - 6CAP C93 185 3.983 4.003 0.496 - 6CAP O10 186 3.780 4.060 0.372 - 6CAP C94 187 3.723 3.942 0.342 - 6CAP O11 188 3.778 3.838 0.323 - 6CAP H80 189 3.970 3.920 0.229 - 6CAP H81 190 4.095 4.041 0.240 - 6CAP H82 191 3.940 4.077 0.159 - 6CAP H83 192 3.925 4.273 0.293 - 6CAP H84 193 4.053 4.237 0.412 - 6CAP H85 194 3.882 4.267 0.466 - 6CAP H86 195 3.977 3.894 0.490 - 6CAP H87 196 4.089 4.025 0.505 - 6CAP H88 197 3.932 4.038 0.586 - 4.32040 4.32040 4.32040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266000.0 - 197 - 1TET C1 1 4.374 2.925 0.632 - 1TET O1 2 4.344 3.044 0.657 - 1TET C2 3 4.298 2.850 0.532 - 1TET C3 4 4.359 2.756 0.449 - 1TET C4 5 4.282 2.693 0.353 - 1TET C5 6 4.144 2.715 0.330 - 1TET C6 7 4.067 2.655 0.224 - 1TET C7 8 3.986 2.727 0.132 - 1TET C8 9 3.921 2.660 0.033 - 1TET C9 10 3.921 2.517 0.023 - 1TET O2 11 3.847 2.440 -0.064 - 1TET C10 12 3.751 2.512 -0.142 - 1TET C11 13 3.991 2.447 0.117 - 1TET C12 14 4.065 2.515 0.215 - 1TET C13 15 3.988 2.882 0.129 - 1TET C14 16 4.105 2.957 0.111 - 1TET C15 17 4.093 3.100 0.108 - 1TET C16 18 3.962 3.159 0.120 - 1TET C17 19 3.847 3.082 0.128 - 1TET C18 20 3.863 2.942 0.131 - 1TET C19 21 3.710 3.140 0.133 - 1TET N1 22 3.697 3.232 0.015 - 1TET C20 23 3.685 3.216 0.267 - 1TET C21 24 4.085 2.806 0.417 - 1TET C22 25 4.158 2.876 0.506 - 1TET H1 26 4.462 2.722 0.455 - 1TET H2 27 4.337 2.629 0.284 - 1TET H3 28 3.864 2.723 -0.034 - 1TET H4 29 3.687 2.435 -0.186 - 1TET H5 30 3.786 2.577 -0.223 - 1TET H6 31 3.684 2.571 -0.079 - 1TET H7 32 3.981 2.340 0.114 - 1TET H8 33 4.119 2.451 0.285 - 1TET H9 34 4.197 2.902 0.091 - 1TET H10 35 4.185 3.156 0.110 - 1TET H11 36 3.944 3.266 0.109 - 1TET H12 37 3.771 2.885 0.136 - 1TET H13 38 3.634 3.062 0.129 - 1TET H14 39 3.740 3.323 0.027 - 1TET H15 40 3.765 3.290 0.278 - 1TET H16 41 3.673 3.147 0.352 - 1TET H17 42 3.593 3.272 0.257 - 1TET H18 43 3.979 2.828 0.403 - 1TET H19 44 4.104 2.951 0.563 - 2TET C23 45 3.654 3.189 -0.110 - 2TET O3 46 3.608 3.073 -0.121 - 2TET C24 47 3.663 3.281 -0.225 - 2TET C25 48 3.746 3.395 -0.226 - 2TET C26 49 3.763 3.476 -0.338 - 2TET C27 50 3.689 3.445 -0.454 - 2TET C28 51 3.692 3.540 -0.572 - 2TET C29 52 3.809 3.577 -0.636 - 2TET C30 53 3.799 3.656 -0.752 - 2TET C31 54 3.678 3.698 -0.804 - 2TET O4 55 3.678 3.780 -0.918 - 2TET C32 56 3.565 3.768 -1.007 - 2TET C33 57 3.558 3.663 -0.732 - 2TET C34 58 3.566 3.586 -0.620 - 2TET C35 59 3.945 3.529 -0.600 - 2TET C36 60 3.988 3.399 -0.588 - 2TET C37 61 4.118 3.362 -0.564 - 2TET C38 62 4.211 3.466 -0.558 - 2TET C39 63 4.177 3.598 -0.568 - 2TET C40 64 4.043 3.630 -0.585 - 2TET C41 65 4.289 3.697 -0.573 - 2TET N2 66 4.264 3.792 -0.466 - 2TET C42 67 4.289 3.770 -0.707 - 2TET C43 68 3.600 3.335 -0.459 - 2TET C44 69 3.593 3.251 -0.345 - 2TET H20 70 3.803 3.418 -0.137 - 2TET H21 71 3.839 3.554 -0.327 - 2TET H22 72 3.887 3.682 -0.812 - 2TET H23 73 3.584 3.815 -1.104 - 2TET H24 74 3.482 3.828 -0.965 - 2TET H25 75 3.541 3.663 -1.023 - 2TET H26 76 3.461 3.688 -0.773 - 2TET H27 77 3.476 3.547 -0.573 - 2TET H28 78 3.912 3.321 -0.589 - 2TET H29 79 4.146 3.257 -0.553 - 2TET H30 80 4.316 3.439 -0.547 - 2TET H31 81 4.005 3.732 -0.584 - 2TET H32 82 4.388 3.653 -0.557 - 2TET H33 83 4.172 3.786 -0.423 - 2TET H34 84 4.313 3.696 -0.784 - 2TET H35 85 4.360 3.853 -0.711 - 2TET H36 86 4.187 3.808 -0.725 - 2TET H37 87 3.532 3.322 -0.544 - 2TET H38 88 3.536 3.159 -0.354 - 3TET C45 89 4.357 3.875 -0.409 - 3TET O5 90 4.469 3.874 -0.462 - 3TET C46 91 4.329 3.953 -0.290 - 3TET C47 92 4.430 4.032 -0.226 - 3TET C48 93 4.405 4.098 -0.107 - 3TET C49 94 4.293 4.074 -0.032 - 3TET C50 95 4.283 4.126 0.104 - 3TET C51 96 4.259 4.044 0.215 - 3TET C52 97 4.252 4.105 0.338 - 3TET C53 98 4.253 4.240 0.362 - 3TET O6 99 4.241 4.281 0.492 - 3TET C54 100 4.210 4.421 0.515 - 3TET C55 101 4.267 4.323 0.251 - 3TET C56 102 4.291 4.268 0.122 - 3TET C57 103 4.247 3.893 0.208 - 3TET C58 104 4.347 3.812 0.152 - 3TET C59 105 4.333 3.673 0.152 - 3TET C60 106 4.221 3.616 0.209 - 3TET C61 107 4.115 3.695 0.265 - 3TET C62 108 4.131 3.832 0.265 - 3TET C63 109 3.989 3.623 0.317 - 3TET N3 110 3.878 3.677 0.239 - 3TET C64 111 3.968 3.659 0.463 - 3TET C65 112 4.191 4.004 -0.094 - 3TET C66 113 4.207 3.941 -0.219 - 3TET H39 114 4.525 4.049 -0.277 - 3TET H40 115 4.487 4.157 -0.067 - 3TET H41 116 4.252 4.043 0.427 - 3TET H42 117 4.176 4.438 0.618 - 3TET H43 118 4.123 4.451 0.457 - 3TET H44 119 4.294 4.490 0.500 - 3TET H45 120 4.272 4.431 0.257 - 3TET H46 121 4.296 4.332 0.034 - 3TET H47 122 4.439 3.847 0.106 - 3TET H48 123 4.419 3.622 0.113 - 3TET H49 124 4.226 3.507 0.211 - 3TET H50 125 4.052 3.901 0.293 - 3TET H51 126 3.993 3.514 0.308 - 3TET H52 127 3.843 3.772 0.253 - 3TET H53 128 3.972 3.767 0.478 - 3TET H54 129 4.053 3.618 0.519 - 3TET H55 130 3.879 3.609 0.503 - 3TET H56 131 4.094 3.999 -0.044 - 3TET H57 132 4.128 3.879 -0.260 - 4TET C67 133 3.809 3.610 0.142 - 4TET O7 134 3.833 3.491 0.110 - 4TET C68 135 3.719 3.685 0.055 - 4TET C69 136 3.613 3.621 -0.012 - 4TET C70 137 3.537 3.687 -0.112 - 4TET C71 138 3.570 3.814 -0.147 - 4TET C72 139 3.493 3.884 -0.248 - 4TET C73 140 3.443 4.012 -0.235 - 4TET C74 141 3.380 4.071 -0.346 - 4TET C75 142 3.357 4.008 -0.466 - 4TET O8 143 3.280 4.063 -0.559 - 4TET C76 144 3.255 3.997 -0.681 - 4TET C77 145 3.409 3.882 -0.478 - 4TET C78 146 3.477 3.818 -0.376 - 4TET C79 147 3.455 4.095 -0.114 - 4TET C80 148 3.508 4.225 -0.127 - 4TET C81 149 3.525 4.300 -0.012 - 4TET C82 150 3.492 4.250 0.112 - 4TET C83 151 3.455 4.115 0.126 - 4TET C84 152 3.432 4.038 0.011 - 4TET C85 153 3.453 4.055 0.259 - 4TET N4 154 3.578 3.979 0.275 - 4TET C86 155 3.331 3.966 0.283 - 4TET C87 156 3.672 3.877 -0.084 - 4TET C88 157 3.744 3.822 0.017 - 4TET H58 158 3.585 3.522 0.023 - 4TET H59 159 3.450 3.633 -0.150 - 4TET H60 160 3.346 4.174 -0.338 - 4TET H61 161 3.346 3.980 -0.739 - 4TET H62 162 3.183 4.056 -0.738 - 4TET H63 163 3.215 3.899 -0.652 - 4TET H64 164 3.402 3.818 -0.565 - 4TET H65 165 3.521 3.721 -0.397 - 4TET H66 166 3.543 4.257 -0.225 - 4TET H67 167 3.570 4.399 -0.015 - 4TET H68 168 3.514 4.307 0.203 - 4TET H69 169 3.393 3.938 0.012 - 4TET H70 170 3.448 4.131 0.338 - 4TET H71 171 3.594 3.905 0.207 - 4TET H72 172 3.330 3.931 0.386 - 4TET H73 173 3.336 3.880 0.215 - 4TET H74 174 3.240 4.021 0.258 - 4TET H75 175 3.697 3.980 -0.108 - 4TET H76 176 3.829 3.879 0.051 - 5CAP C89 177 4.544 2.918 0.793 - 5CAP O9 178 4.478 2.856 0.687 - 5CAP H77 179 4.629 2.872 0.843 - 5CAP H78 180 4.470 2.934 0.871 - 5CAP H79 181 4.580 3.019 0.766 - 6CAP C90 182 3.913 4.174 0.475 - 6CAP C91 183 3.819 4.239 0.372 - 6CAP C92 184 3.897 4.260 0.236 - 6CAP C93 185 3.788 4.376 0.418 - 6CAP O10 186 3.694 4.162 0.355 - 6CAP C94 187 3.694 4.029 0.315 - 6CAP O11 188 3.795 3.957 0.309 - 6CAP H80 189 3.989 4.246 0.507 - 6CAP H81 190 3.964 4.086 0.433 - 6CAP H82 191 3.851 4.144 0.560 - 6CAP H83 192 3.926 4.168 0.187 - 6CAP H84 193 3.982 4.328 0.255 - 6CAP H85 194 3.841 4.320 0.163 - 6CAP H86 195 3.876 4.433 0.447 - 6CAP H87 196 3.727 4.437 0.351 - 6CAP H88 197 3.725 4.358 0.506 - 4.30925 4.30925 4.30925 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266400.0 - 197 - 1TET C1 1 4.388 2.976 0.647 - 1TET O1 2 4.305 2.997 0.740 - 1TET C2 3 4.338 2.919 0.528 - 1TET C3 4 4.417 2.861 0.422 - 1TET C4 5 4.363 2.804 0.303 - 1TET C5 6 4.224 2.796 0.293 - 1TET C6 7 4.160 2.721 0.190 - 1TET C7 8 4.061 2.771 0.108 - 1TET C8 9 4.000 2.683 0.020 - 1TET C9 10 4.035 2.548 0.001 - 1TET O2 11 3.961 2.473 -0.085 - 1TET C10 12 3.991 2.337 -0.105 - 1TET C11 13 4.148 2.504 0.071 - 1TET C12 14 4.207 2.588 0.168 - 1TET C13 15 4.014 2.911 0.120 - 1TET C14 16 4.104 3.019 0.132 - 1TET C15 17 4.067 3.152 0.142 - 1TET C16 18 3.930 3.182 0.127 - 1TET C17 19 3.832 3.080 0.112 - 1TET C18 20 3.877 2.947 0.101 - 1TET C19 21 3.683 3.120 0.103 - 1TET N1 22 3.659 3.214 -0.006 - 1TET C20 23 3.645 3.182 0.235 - 1TET C21 24 4.150 2.843 0.397 - 1TET C22 25 4.202 2.903 0.511 - 1TET H1 26 4.525 2.872 0.429 - 1TET H2 27 4.425 2.765 0.224 - 1TET H3 28 3.919 2.724 -0.040 - 1TET H4 29 4.088 2.333 -0.153 - 1TET H5 30 3.925 2.282 -0.174 - 1TET H6 31 3.999 2.276 -0.014 - 1TET H7 32 4.190 2.406 0.054 - 1TET H8 33 4.278 2.539 0.234 - 1TET H9 34 4.211 2.999 0.133 - 1TET H10 35 4.149 3.222 0.158 - 1TET H11 36 3.892 3.282 0.143 - 1TET H12 37 3.805 2.867 0.081 - 1TET H13 38 3.622 3.032 0.085 - 1TET H14 39 3.711 3.302 0.003 - 1TET H15 40 3.674 3.116 0.318 - 1TET H16 41 3.536 3.196 0.229 - 1TET H17 42 3.690 3.280 0.251 - 1TET H18 43 4.042 2.836 0.387 - 1TET H19 44 4.129 2.944 0.580 - 2TET C23 45 3.614 3.184 -0.133 - 2TET O3 46 3.583 3.066 -0.148 - 2TET C24 47 3.618 3.284 -0.237 - 2TET C25 48 3.694 3.400 -0.229 - 2TET C26 49 3.712 3.483 -0.345 - 2TET C27 50 3.646 3.463 -0.461 - 2TET C28 51 3.655 3.546 -0.583 - 2TET C29 52 3.782 3.564 -0.655 - 2TET C30 53 3.779 3.641 -0.776 - 2TET C31 54 3.661 3.696 -0.820 - 2TET O4 55 3.643 3.756 -0.946 - 2TET C32 56 3.755 3.830 -0.992 - 2TET C33 57 3.542 3.668 -0.754 - 2TET C34 58 3.538 3.594 -0.635 - 2TET C35 59 3.915 3.514 -0.611 - 2TET C36 60 3.925 3.386 -0.575 - 2TET C37 61 4.051 3.334 -0.534 - 2TET C38 62 4.165 3.414 -0.535 - 2TET C39 63 4.159 3.551 -0.573 - 2TET C40 64 4.034 3.602 -0.608 - 2TET C41 65 4.285 3.634 -0.566 - 2TET N2 66 4.267 3.722 -0.450 - 2TET C42 67 4.313 3.711 -0.696 - 2TET C43 68 3.560 3.346 -0.466 - 2TET C44 69 3.550 3.264 -0.353 - 2TET H20 70 3.755 3.433 -0.145 - 2TET H21 71 3.776 3.570 -0.338 - 2TET H22 72 3.872 3.653 -0.833 - 2TET H23 73 3.726 3.882 -1.085 - 2TET H24 74 3.846 3.771 -1.003 - 2TET H25 75 3.788 3.905 -0.919 - 2TET H26 76 3.444 3.708 -0.781 - 2TET H27 77 3.442 3.576 -0.589 - 2TET H28 78 3.834 3.328 -0.574 - 2TET H29 79 4.068 3.233 -0.496 - 2TET H30 80 4.258 3.365 -0.506 - 2TET H31 81 4.026 3.708 -0.624 - 2TET H32 82 4.369 3.565 -0.552 - 2TET H33 83 4.196 3.699 -0.380 - 2TET H34 84 4.408 3.765 -0.688 - 2TET H35 85 4.237 3.787 -0.717 - 2TET H36 86 4.313 3.641 -0.780 - 2TET H37 87 3.502 3.332 -0.556 - 2TET H38 88 3.481 3.180 -0.364 - 3TET C45 89 4.376 3.777 -0.383 - 3TET O5 90 4.490 3.763 -0.421 - 3TET C46 91 4.356 3.846 -0.254 - 3TET C47 92 4.463 3.915 -0.188 - 3TET C48 93 4.441 3.979 -0.068 - 3TET C49 94 4.315 3.988 -0.005 - 3TET C50 95 4.297 4.052 0.132 - 3TET C51 96 4.238 3.978 0.248 - 3TET C52 97 4.223 4.048 0.372 - 3TET C53 98 4.269 4.184 0.386 - 3TET O6 99 4.249 4.251 0.505 - 3TET C54 100 4.245 4.393 0.510 - 3TET C55 101 4.310 4.253 0.267 - 3TET C56 102 4.329 4.187 0.150 - 3TET C57 103 4.205 3.827 0.239 - 3TET C58 104 4.297 3.740 0.186 - 3TET C59 105 4.272 3.606 0.182 - 3TET C60 106 4.148 3.553 0.223 - 3TET C61 107 4.047 3.641 0.272 - 3TET C62 108 4.082 3.776 0.284 - 3TET C63 109 3.909 3.594 0.310 - 3TET N3 110 3.815 3.669 0.232 - 3TET C64 111 3.886 3.618 0.463 - 3TET C65 112 4.214 3.916 -0.071 - 3TET C66 113 4.230 3.847 -0.188 - 3TET H39 114 4.557 3.921 -0.242 - 3TET H40 115 4.530 4.025 -0.027 - 3TET H41 116 4.175 3.994 0.451 - 3TET H42 117 4.252 4.435 0.611 - 3TET H43 118 4.155 4.438 0.467 - 3TET H44 119 4.335 4.437 0.462 - 3TET H45 120 4.341 4.357 0.271 - 3TET H46 121 4.357 4.237 0.058 - 3TET H47 122 4.390 3.783 0.149 - 3TET H48 123 4.348 3.543 0.137 - 3TET H49 124 4.129 3.446 0.225 - 3TET H50 125 4.014 3.843 0.335 - 3TET H51 126 3.903 3.484 0.302 - 3TET H52 127 3.784 3.764 0.254 - 3TET H53 128 3.797 3.562 0.489 - 3TET H54 129 3.870 3.726 0.477 - 3TET H55 130 3.967 3.578 0.523 - 3TET H56 131 4.121 3.907 -0.015 - 3TET H57 132 4.146 3.791 -0.228 - 4TET C67 133 3.763 3.610 0.121 - 4TET O7 134 3.779 3.492 0.099 - 4TET C68 135 3.687 3.693 0.024 - 4TET C69 136 3.568 3.638 -0.036 - 4TET C70 137 3.493 3.712 -0.119 - 4TET C71 138 3.531 3.842 -0.160 - 4TET C72 139 3.452 3.914 -0.266 - 4TET C73 140 3.416 4.056 -0.258 - 4TET C74 141 3.332 4.116 -0.360 - 4TET C75 142 3.301 4.042 -0.476 - 4TET O8 143 3.232 4.094 -0.580 - 4TET C76 144 3.104 4.152 -0.554 - 4TET C77 145 3.350 3.912 -0.489 - 4TET C78 146 3.421 3.849 -0.382 - 4TET C79 147 3.453 4.139 -0.145 - 4TET C80 148 3.516 4.264 -0.164 - 4TET C81 149 3.561 4.341 -0.052 - 4TET C82 150 3.533 4.295 0.077 - 4TET C83 151 3.466 4.178 0.100 - 4TET C84 152 3.427 4.103 -0.013 - 4TET C85 153 3.438 4.132 0.240 - 4TET N4 154 3.527 4.024 0.271 - 4TET C86 155 3.295 4.083 0.260 - 4TET C87 156 3.649 3.900 -0.101 - 4TET C88 157 3.721 3.825 -0.004 - 4TET H58 158 3.533 3.537 -0.014 - 4TET H59 159 3.399 3.672 -0.156 - 4TET H60 160 3.299 4.219 -0.348 - 4TET H61 161 3.117 4.261 -0.551 - 4TET H62 162 3.063 4.118 -0.458 - 4TET H63 163 3.035 4.127 -0.636 - 4TET H64 164 3.345 3.864 -0.585 - 4TET H65 165 3.458 3.748 -0.393 - 4TET H66 166 3.543 4.304 -0.260 - 4TET H67 167 3.602 4.438 -0.078 - 4TET H68 168 3.545 4.358 0.164 - 4TET H69 169 3.357 4.020 -0.010 - 4TET H70 170 3.461 4.212 0.312 - 4TET H71 171 3.525 3.937 0.218 - 4TET H72 172 3.292 4.043 0.362 - 4TET H73 173 3.261 4.008 0.188 - 4TET H74 174 3.225 4.167 0.257 - 4TET H75 175 3.678 4.001 -0.128 - 4TET H76 176 3.812 3.856 0.048 - 5CAP C89 177 4.555 3.097 0.758 - 5CAP O9 178 4.523 3.012 0.649 - 5CAP H77 179 4.660 3.123 0.743 - 5CAP H78 180 4.553 3.045 0.854 - 5CAP H79 181 4.495 3.188 0.761 - 6CAP C90 182 3.877 4.141 0.495 - 6CAP C91 183 3.824 4.212 0.366 - 6CAP C92 184 3.912 4.200 0.243 - 6CAP C93 185 3.813 4.361 0.393 - 6CAP O10 186 3.688 4.175 0.346 - 6CAP C94 187 3.657 4.050 0.307 - 6CAP O11 188 3.731 3.955 0.306 - 6CAP H80 189 3.971 4.182 0.532 - 6CAP H81 190 3.900 4.036 0.473 - 6CAP H82 191 3.804 4.131 0.575 - 6CAP H83 192 4.008 4.248 0.266 - 6CAP H84 193 3.864 4.252 0.160 - 6CAP H85 194 3.941 4.097 0.222 - 6CAP H86 195 3.908 4.406 0.422 - 6CAP H87 196 3.770 4.413 0.307 - 6CAP H88 197 3.746 4.377 0.477 - 4.31429 4.31429 4.31429 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266800.0 - 197 - 1TET C1 1 3.864 2.876 0.694 - 1TET O1 2 3.847 2.756 0.689 - 1TET C2 3 3.947 2.936 0.585 - 1TET C3 4 3.980 3.073 0.590 - 1TET C4 5 4.057 3.126 0.486 - 1TET C5 6 4.119 3.045 0.391 - 1TET C6 7 4.212 3.107 0.293 - 1TET C7 8 4.192 3.087 0.157 - 1TET C8 9 4.295 3.133 0.063 - 1TET C9 10 4.411 3.195 0.114 - 1TET O2 11 4.513 3.245 0.038 - 1TET C10 12 4.519 3.210 -0.100 - 1TET C11 13 4.421 3.220 0.249 - 1TET C12 14 4.328 3.175 0.335 - 1TET C13 15 4.074 3.024 0.099 - 1TET C14 16 4.095 2.909 0.016 - 1TET C15 17 3.979 2.838 -0.034 - 1TET C16 18 3.851 2.890 -0.018 - 1TET C17 19 3.830 2.997 0.070 - 1TET C18 20 3.943 3.066 0.123 - 1TET C19 21 3.695 3.053 0.092 - 1TET N1 22 3.656 3.151 -0.005 - 1TET C20 23 3.669 3.122 0.227 - 1TET C21 24 4.098 2.906 0.395 - 1TET C22 25 4.004 2.849 0.486 - 1TET H1 26 3.935 3.127 0.672 - 1TET H2 27 4.057 3.234 0.474 - 1TET H3 28 4.276 3.119 -0.043 - 1TET H4 29 4.604 3.264 -0.143 - 1TET H5 30 4.425 3.247 -0.142 - 1TET H6 31 4.531 3.102 -0.107 - 1TET H7 32 4.513 3.265 0.288 - 1TET H8 33 4.343 3.196 0.440 - 1TET H9 34 4.194 2.869 -0.002 - 1TET H10 35 3.995 2.748 -0.093 - 1TET H11 36 3.768 2.836 -0.063 - 1TET H12 37 3.942 3.150 0.193 - 1TET H13 38 3.626 2.968 0.087 - 1TET H14 39 3.690 3.245 0.014 - 1TET H15 40 3.564 3.125 0.252 - 1TET H16 41 3.713 3.222 0.226 - 1TET H17 42 3.718 3.068 0.310 - 1TET H18 43 4.128 2.840 0.314 - 1TET H19 44 3.981 2.742 0.483 - 2TET C23 45 3.601 3.113 -0.128 - 2TET O3 46 3.566 2.997 -0.139 - 2TET C24 47 3.588 3.215 -0.228 - 2TET C25 48 3.668 3.329 -0.239 - 2TET C26 49 3.644 3.429 -0.334 - 2TET C27 50 3.549 3.408 -0.431 - 2TET C28 51 3.539 3.501 -0.545 - 2TET C29 52 3.641 3.563 -0.611 - 2TET C30 53 3.608 3.660 -0.714 - 2TET C31 54 3.471 3.684 -0.754 - 2TET O4 55 3.430 3.760 -0.865 - 2TET C32 56 3.521 3.801 -0.965 - 2TET C33 57 3.370 3.626 -0.676 - 2TET C34 58 3.408 3.538 -0.574 - 2TET C35 59 3.782 3.521 -0.594 - 2TET C36 60 3.822 3.385 -0.579 - 2TET C37 61 3.961 3.360 -0.570 - 2TET C38 62 4.055 3.459 -0.577 - 2TET C39 63 4.014 3.592 -0.591 - 2TET C40 64 3.876 3.623 -0.594 - 2TET C41 65 4.125 3.696 -0.609 - 2TET N2 66 4.151 3.760 -0.480 - 2TET C42 67 4.092 3.805 -0.708 - 2TET C43 68 3.471 3.294 -0.428 - 2TET C44 69 3.491 3.196 -0.327 - 2TET H20 70 3.747 3.333 -0.166 - 2TET H21 71 3.714 3.512 -0.329 - 2TET H22 72 3.688 3.705 -0.771 - 2TET H23 73 3.474 3.850 -1.052 - 2TET H24 74 3.581 3.720 -1.008 - 2TET H25 75 3.584 3.876 -0.917 - 2TET H26 76 3.266 3.640 -0.700 - 2TET H27 77 3.326 3.501 -0.514 - 2TET H28 78 3.741 3.313 -0.569 - 2TET H29 79 3.996 3.257 -0.576 - 2TET H30 80 4.160 3.434 -0.582 - 2TET H31 81 3.841 3.725 -0.607 - 2TET H32 82 4.215 3.640 -0.636 - 2TET H33 83 4.088 3.743 -0.402 - 2TET H34 84 4.181 3.869 -0.715 - 2TET H35 85 4.006 3.864 -0.675 - 2TET H36 86 4.067 3.760 -0.805 - 2TET H37 87 3.392 3.272 -0.498 - 2TET H38 88 3.429 3.106 -0.328 - 3TET C45 89 4.275 3.806 -0.446 - 3TET O5 90 4.373 3.815 -0.526 - 3TET C46 91 4.291 3.850 -0.304 - 3TET C47 92 4.178 3.855 -0.219 - 3TET C48 93 4.196 3.915 -0.097 - 3TET C49 94 4.325 3.945 -0.046 - 3TET C50 95 4.338 3.988 0.092 - 3TET C51 96 4.301 3.899 0.203 - 3TET C52 97 4.306 3.946 0.337 - 3TET C53 98 4.362 4.073 0.363 - 3TET O6 99 4.370 4.119 0.491 - 3TET C54 100 4.398 4.026 0.591 - 3TET C55 101 4.400 4.159 0.252 - 3TET C56 102 4.390 4.113 0.118 - 3TET C57 103 4.258 3.761 0.181 - 3TET C58 104 4.352 3.673 0.121 - 3TET C59 105 4.325 3.534 0.103 - 3TET C60 106 4.215 3.482 0.149 - 3TET C61 107 4.119 3.564 0.219 - 3TET C62 108 4.141 3.704 0.233 - 3TET C63 109 3.984 3.504 0.266 - 3TET N3 110 3.876 3.579 0.213 - 3TET C64 111 3.981 3.510 0.416 - 3TET C65 112 4.435 3.926 -0.128 - 3TET C66 113 4.417 3.884 -0.259 - 3TET H39 114 4.073 3.843 -0.243 - 3TET H40 115 4.108 3.930 -0.035 - 3TET H41 116 4.270 3.877 0.412 - 3TET H42 117 4.477 3.956 0.561 - 3TET H43 118 4.301 3.981 0.616 - 3TET H44 119 4.428 4.080 0.682 - 3TET H45 120 4.435 4.257 0.282 - 3TET H46 121 4.426 4.172 0.036 - 3TET H47 122 4.448 3.709 0.085 - 3TET H48 123 4.404 3.470 0.064 - 3TET H49 124 4.182 3.379 0.139 - 3TET H50 125 4.067 3.767 0.283 - 3TET H51 126 3.969 3.399 0.239 - 3TET H52 127 3.878 3.679 0.236 - 3TET H53 128 3.894 3.454 0.452 - 3TET H54 129 3.976 3.612 0.455 - 3TET H55 130 4.070 3.463 0.459 - 3TET H56 131 4.539 3.933 -0.098 - 3TET H57 132 4.506 3.889 -0.321 - 4TET C67 133 3.796 3.546 0.108 - 4TET O7 134 3.775 3.426 0.081 - 4TET C68 135 3.743 3.642 0.017 - 4TET C69 136 3.791 3.771 0.004 - 4TET C70 137 3.734 3.864 -0.088 - 4TET C71 138 3.624 3.829 -0.164 - 4TET C72 139 3.561 3.920 -0.266 - 4TET C73 140 3.525 4.050 -0.242 - 4TET C74 141 3.490 4.131 -0.350 - 4TET C75 142 3.482 4.085 -0.483 - 4TET O8 143 3.450 4.173 -0.583 - 4TET C76 144 3.404 4.115 -0.709 - 4TET C77 145 3.515 3.954 -0.505 - 4TET C78 146 3.545 3.870 -0.393 - 4TET C79 147 3.543 4.120 -0.113 - 4TET C80 148 3.591 4.252 -0.105 - 4TET C81 149 3.610 4.315 0.022 - 4TET C82 150 3.592 4.246 0.138 - 4TET C83 151 3.543 4.117 0.135 - 4TET C84 152 3.520 4.051 0.010 - 4TET C85 153 3.515 4.046 0.267 - 4TET N4 154 3.614 3.943 0.284 - 4TET C86 155 3.375 3.979 0.266 - 4TET C87 156 3.578 3.695 -0.160 - 4TET C88 157 3.638 3.612 -0.067 - 4TET H58 158 3.877 3.796 0.065 - 4TET H59 159 3.777 3.964 -0.088 - 4TET H60 160 3.453 4.234 -0.351 - 4TET H61 161 3.491 4.066 -0.756 - 4TET H62 162 3.360 4.182 -0.783 - 4TET H63 163 3.325 4.041 -0.689 - 4TET H64 164 3.505 3.909 -0.603 - 4TET H65 165 3.575 3.769 -0.420 - 4TET H66 166 3.604 4.325 -0.184 - 4TET H67 167 3.638 4.420 0.026 - 4TET H68 168 3.612 4.293 0.233 - 4TET H69 169 3.485 3.948 0.012 - 4TET H70 170 3.518 4.113 0.353 - 4TET H71 171 3.587 3.845 0.269 - 4TET H72 172 3.306 4.064 0.269 - 4TET H73 173 3.365 3.921 0.358 - 4TET H74 174 3.361 3.908 0.184 - 4TET H75 175 3.495 3.652 -0.213 - 4TET H76 176 3.594 3.513 -0.058 - 5CAP C89 177 3.752 2.907 0.909 - 5CAP O9 178 3.827 2.958 0.797 - 5CAP H77 179 3.814 2.853 0.979 - 5CAP H78 180 3.660 2.852 0.884 - 5CAP H79 181 3.717 2.994 0.966 - 6CAP C90 182 4.003 4.089 0.200 - 6CAP C91 183 3.932 4.118 0.339 - 6CAP C92 184 3.939 4.266 0.345 - 6CAP C93 185 4.000 4.054 0.459 - 6CAP O10 186 3.795 4.080 0.329 - 6CAP C94 187 3.748 3.959 0.310 - 6CAP O11 188 3.809 3.854 0.321 - 6CAP H80 189 3.936 4.111 0.116 - 6CAP H81 190 4.011 3.980 0.192 - 6CAP H82 191 4.094 4.148 0.197 - 6CAP H83 192 3.893 4.304 0.437 - 6CAP H84 193 3.884 4.311 0.262 - 6CAP H85 194 4.043 4.298 0.344 - 6CAP H86 195 3.953 4.073 0.556 - 6CAP H87 196 4.002 3.947 0.440 - 6CAP H88 197 4.103 4.090 0.471 - 4.31535 4.31535 4.31535 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 267400.0 - 197 - 1TET C1 1 3.881 2.999 0.738 - 1TET O1 2 3.827 2.888 0.756 - 1TET C2 3 3.968 3.010 0.619 - 1TET C3 4 4.031 3.133 0.591 - 1TET C4 5 4.114 3.151 0.478 - 1TET C5 6 4.137 3.045 0.392 - 1TET C6 7 4.235 3.056 0.280 - 1TET C7 8 4.207 3.007 0.150 - 1TET C8 9 4.304 3.011 0.056 - 1TET C9 10 4.428 3.073 0.082 - 1TET O2 11 4.522 3.085 -0.020 - 1TET C10 12 4.476 3.109 -0.153 - 1TET C11 13 4.456 3.133 0.201 - 1TET C12 14 4.359 3.118 0.306 - 1TET C13 15 4.069 2.960 0.111 - 1TET C14 16 4.054 2.830 0.055 - 1TET C15 17 3.930 2.789 0.011 - 1TET C16 18 3.818 2.870 0.024 - 1TET C17 19 3.829 2.997 0.076 - 1TET C18 20 3.958 3.041 0.113 - 1TET C19 21 3.709 3.081 0.089 - 1TET N1 22 3.701 3.184 -0.022 - 1TET C20 23 3.711 3.177 0.211 - 1TET C21 24 4.080 2.918 0.415 - 1TET C22 25 3.996 2.900 0.528 - 1TET H1 26 4.009 3.218 0.655 - 1TET H2 27 4.157 3.250 0.470 - 1TET H3 28 4.273 2.982 -0.043 - 1TET H4 29 4.560 3.130 -0.220 - 1TET H5 30 4.406 3.193 -0.150 - 1TET H6 31 4.423 3.020 -0.189 - 1TET H7 32 4.551 3.178 0.229 - 1TET H8 33 4.379 3.164 0.402 - 1TET H9 34 4.143 2.767 0.041 - 1TET H10 35 3.926 2.689 -0.032 - 1TET H11 36 3.723 2.833 -0.012 - 1TET H12 37 3.963 3.146 0.139 - 1TET H13 38 3.619 3.017 0.089 - 1TET H14 39 3.742 3.277 -0.016 - 1TET H15 40 3.789 3.251 0.208 - 1TET H16 41 3.734 3.112 0.297 - 1TET H17 42 3.614 3.228 0.219 - 1TET H18 43 4.098 2.837 0.346 - 1TET H19 44 3.944 2.805 0.537 - 2TET C23 45 3.624 3.151 -0.134 - 2TET O3 46 3.560 3.041 -0.135 - 2TET C24 47 3.621 3.245 -0.247 - 2TET C25 48 3.710 3.358 -0.264 - 2TET C26 49 3.687 3.444 -0.369 - 2TET C27 50 3.584 3.433 -0.459 - 2TET C28 51 3.566 3.527 -0.576 - 2TET C29 52 3.668 3.578 -0.656 - 2TET C30 53 3.635 3.678 -0.756 - 2TET C31 54 3.501 3.718 -0.773 - 2TET O4 55 3.463 3.812 -0.864 - 2TET C32 56 3.544 3.834 -0.985 - 2TET C33 57 3.397 3.659 -0.697 - 2TET C34 58 3.434 3.574 -0.597 - 2TET C35 59 3.805 3.539 -0.647 - 2TET C36 60 3.844 3.404 -0.636 - 2TET C37 61 3.970 3.363 -0.647 - 2TET C38 62 4.071 3.458 -0.666 - 2TET C39 63 4.042 3.597 -0.659 - 2TET C40 64 3.906 3.634 -0.656 - 2TET C41 65 4.160 3.696 -0.652 - 2TET N2 66 4.173 3.734 -0.515 - 2TET C42 67 4.160 3.820 -0.735 - 2TET C43 68 3.498 3.323 -0.446 - 2TET C44 69 3.517 3.235 -0.339 - 2TET H20 70 3.794 3.371 -0.198 - 2TET H21 71 3.764 3.518 -0.392 - 2TET H22 72 3.711 3.724 -0.818 - 2TET H23 73 3.600 3.745 -1.014 - 2TET H24 74 3.599 3.926 -0.965 - 2TET H25 75 3.482 3.862 -1.071 - 2TET H26 76 3.293 3.687 -0.709 - 2TET H27 77 3.360 3.529 -0.531 - 2TET H28 78 3.772 3.324 -0.623 - 2TET H29 79 4.001 3.258 -0.647 - 2TET H30 80 4.172 3.418 -0.661 - 2TET H31 81 3.892 3.742 -0.646 - 2TET H32 82 4.247 3.637 -0.677 - 2TET H33 83 4.095 3.752 -0.452 - 2TET H34 84 4.152 3.794 -0.842 - 2TET H35 85 4.255 3.871 -0.719 - 2TET H36 86 4.078 3.889 -0.713 - 2TET H37 87 3.414 3.313 -0.514 - 2TET H38 88 3.443 3.156 -0.327 - 3TET C45 89 4.294 3.758 -0.453 - 3TET O5 90 4.395 3.737 -0.520 - 3TET C46 91 4.300 3.798 -0.309 - 3TET C47 92 4.188 3.801 -0.221 - 3TET C48 93 4.207 3.836 -0.084 - 3TET C49 94 4.333 3.866 -0.037 - 3TET C50 95 4.348 3.921 0.098 - 3TET C51 96 4.309 3.858 0.218 - 3TET C52 97 4.312 3.918 0.344 - 3TET C53 98 4.340 4.054 0.359 - 3TET O6 99 4.350 4.107 0.487 - 3TET C54 100 4.377 4.252 0.499 - 3TET C55 101 4.371 4.125 0.240 - 3TET C56 102 4.384 4.059 0.112 - 3TET C57 103 4.276 3.718 0.209 - 3TET C58 104 4.362 3.611 0.172 - 3TET C59 105 4.317 3.479 0.161 - 3TET C60 106 4.191 3.446 0.206 - 3TET C61 107 4.103 3.543 0.248 - 3TET C62 108 4.149 3.680 0.246 - 3TET C63 109 3.959 3.523 0.288 - 3TET N3 110 3.872 3.595 0.193 - 3TET C64 111 3.934 3.564 0.435 - 3TET C65 112 4.446 3.859 -0.117 - 3TET C66 113 4.426 3.826 -0.258 - 3TET H39 114 4.090 3.780 -0.263 - 3TET H40 115 4.125 3.840 -0.013 - 3TET H41 116 4.287 3.858 0.431 - 3TET H42 117 4.295 4.304 0.447 - 3TET H43 118 4.471 4.282 0.454 - 3TET H44 119 4.367 4.275 0.606 - 3TET H45 120 4.379 4.234 0.232 - 3TET H46 121 4.409 4.114 0.022 - 3TET H47 122 4.458 3.647 0.134 - 3TET H48 123 4.372 3.399 0.111 - 3TET H49 124 4.158 3.343 0.191 - 3TET H50 125 4.074 3.749 0.283 - 3TET H51 126 3.935 3.417 0.272 - 3TET H52 127 3.869 3.695 0.211 - 3TET H53 128 4.007 3.513 0.500 - 3TET H54 129 3.841 3.528 0.480 - 3TET H55 130 3.945 3.671 0.453 - 3TET H56 131 4.546 3.885 -0.085 - 3TET H57 132 4.519 3.823 -0.314 - 4TET C67 133 3.820 3.548 0.074 - 4TET O7 134 3.835 3.431 0.048 - 4TET C68 135 3.738 3.637 -0.012 - 4TET C69 136 3.777 3.770 -0.025 - 4TET C70 137 3.711 3.861 -0.111 - 4TET C71 138 3.599 3.819 -0.175 - 4TET C72 139 3.537 3.912 -0.272 - 4TET C73 140 3.499 4.039 -0.230 - 4TET C74 141 3.437 4.127 -0.322 - 4TET C75 142 3.406 4.090 -0.447 - 4TET O8 143 3.324 4.180 -0.513 - 4TET C76 144 3.278 4.133 -0.640 - 4TET C77 145 3.443 3.963 -0.487 - 4TET C78 146 3.512 3.875 -0.404 - 4TET C79 147 3.533 4.096 -0.094 - 4TET C80 148 3.598 4.221 -0.085 - 4TET C81 149 3.638 4.271 0.038 - 4TET C82 150 3.597 4.202 0.155 - 4TET C83 151 3.530 4.080 0.152 - 4TET C84 152 3.495 4.026 0.022 - 4TET C85 153 3.518 3.985 0.276 - 4TET N4 154 3.631 3.893 0.286 - 4TET C86 155 3.385 3.904 0.284 - 4TET C87 156 3.560 3.686 -0.170 - 4TET C88 157 3.620 3.595 -0.082 - 4TET H58 158 3.860 3.808 0.031 - 4TET H59 159 3.752 3.961 -0.122 - 4TET H60 160 3.414 4.229 -0.294 - 4TET H61 161 3.218 4.042 -0.630 - 4TET H62 162 3.363 4.100 -0.702 - 4TET H63 163 3.221 4.210 -0.693 - 4TET H64 164 3.425 3.932 -0.590 - 4TET H65 165 3.537 3.775 -0.441 - 4TET H66 166 3.626 4.277 -0.173 - 4TET H67 167 3.711 4.351 0.047 - 4TET H68 168 3.633 4.237 0.251 - 4TET H69 169 3.447 3.930 0.008 - 4TET H70 170 3.516 4.058 0.357 - 4TET H71 171 3.640 3.818 0.217 - 4TET H72 172 3.297 3.962 0.254 - 4TET H73 173 3.375 3.878 0.390 - 4TET H74 174 3.397 3.813 0.225 - 4TET H75 175 3.487 3.649 -0.241 - 4TET H76 176 3.589 3.492 -0.071 - 5CAP C89 177 3.777 3.080 0.930 - 5CAP O9 178 3.861 3.107 0.824 - 5CAP H77 179 3.806 2.992 0.988 - 5CAP H78 180 3.674 3.075 0.894 - 5CAP H79 181 3.768 3.170 0.990 - 6CAP C90 182 4.005 4.104 0.285 - 6CAP C91 183 3.906 4.114 0.402 - 6CAP C92 184 3.906 4.262 0.451 - 6CAP C93 185 3.941 4.035 0.530 - 6CAP O10 186 3.773 4.066 0.358 - 6CAP C94 187 3.753 3.942 0.319 - 6CAP O11 188 3.835 3.851 0.305 - 6CAP H80 189 4.042 4.002 0.269 - 6CAP H81 190 4.091 4.171 0.297 - 6CAP H82 191 3.957 4.135 0.192 - 6CAP H83 192 4.006 4.296 0.476 - 6CAP H84 193 3.842 4.276 0.539 - 6CAP H85 194 3.862 4.315 0.365 - 6CAP H86 195 3.950 3.928 0.515 - 6CAP H87 196 4.038 4.068 0.570 - 6CAP H88 197 3.868 4.051 0.609 - 4.33380 4.33380 4.33380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 267600.0 - 197 - 1TET C1 1 4.382 3.019 0.693 - 1TET O1 2 4.306 3.100 0.747 - 1TET C2 3 4.326 2.940 0.586 - 1TET C3 4 4.399 2.857 0.504 - 1TET C4 5 4.344 2.773 0.408 - 1TET C5 6 4.205 2.778 0.386 - 1TET C6 7 4.142 2.706 0.271 - 1TET C7 8 4.052 2.770 0.180 - 1TET C8 9 4.004 2.688 0.077 - 1TET C9 10 4.023 2.550 0.065 - 1TET O2 11 3.968 2.480 -0.038 - 1TET C10 12 3.939 2.339 -0.027 - 1TET C11 13 4.113 2.497 0.163 - 1TET C12 14 4.172 2.572 0.258 - 1TET C13 15 4.022 2.917 0.175 - 1TET C14 16 4.118 3.011 0.193 - 1TET C15 17 4.087 3.149 0.188 - 1TET C16 18 3.958 3.184 0.154 - 1TET C17 19 3.855 3.095 0.141 - 1TET C18 20 3.890 2.958 0.154 - 1TET C19 21 3.716 3.144 0.105 - 1TET N1 22 3.721 3.214 -0.023 - 1TET C20 23 3.658 3.241 0.218 - 1TET C21 24 4.130 2.862 0.467 - 1TET C22 25 4.189 2.946 0.562 - 1TET H1 26 4.507 2.861 0.509 - 1TET H2 27 4.419 2.721 0.349 - 1TET H3 28 3.944 2.734 -0.002 - 1TET H4 29 4.036 2.290 -0.018 - 1TET H5 30 3.895 2.309 -0.122 - 1TET H6 31 3.860 2.319 0.046 - 1TET H7 32 4.131 2.390 0.155 - 1TET H8 33 4.240 2.524 0.328 - 1TET H9 34 4.221 2.981 0.202 - 1TET H10 35 4.167 3.219 0.205 - 1TET H11 36 3.933 3.287 0.137 - 1TET H12 37 3.805 2.893 0.140 - 1TET H13 38 3.648 3.058 0.099 - 1TET H14 39 3.741 3.313 -0.016 - 1TET H15 40 3.725 3.327 0.227 - 1TET H16 41 3.645 3.203 0.320 - 1TET H17 42 3.568 3.289 0.178 - 1TET H18 43 4.023 2.872 0.450 - 1TET H19 44 4.121 3.013 0.612 - 2TET C23 45 3.699 3.159 -0.148 - 2TET O3 46 3.685 3.039 -0.159 - 2TET C24 47 3.679 3.250 -0.262 - 2TET C25 48 3.744 3.377 -0.265 - 2TET C26 49 3.719 3.465 -0.371 - 2TET C27 50 3.634 3.426 -0.471 - 2TET C28 51 3.610 3.521 -0.579 - 2TET C29 52 3.713 3.577 -0.661 - 2TET C30 53 3.677 3.667 -0.761 - 2TET C31 54 3.544 3.703 -0.783 - 2TET O4 55 3.501 3.796 -0.879 - 2TET C32 56 3.594 3.823 -0.987 - 2TET C33 57 3.446 3.647 -0.706 - 2TET C34 58 3.482 3.560 -0.611 - 2TET C35 59 3.858 3.544 -0.646 - 2TET C36 60 3.900 3.414 -0.632 - 2TET C37 61 4.037 3.378 -0.620 - 2TET C38 62 4.134 3.476 -0.614 - 2TET C39 63 4.097 3.614 -0.625 - 2TET C40 64 3.957 3.642 -0.640 - 2TET C41 65 4.204 3.727 -0.619 - 2TET N2 66 4.197 3.783 -0.488 - 2TET C42 67 4.190 3.831 -0.733 - 2TET C43 68 3.578 3.301 -0.475 - 2TET C44 69 3.602 3.211 -0.373 - 2TET H20 70 3.807 3.407 -0.182 - 2TET H21 71 3.768 3.561 -0.371 - 2TET H22 72 3.761 3.711 -0.815 - 2TET H23 73 3.538 3.860 -1.073 - 2TET H24 74 3.644 3.733 -1.024 - 2TET H25 75 3.670 3.898 -0.963 - 2TET H26 76 3.341 3.672 -0.716 - 2TET H27 77 3.400 3.521 -0.551 - 2TET H28 78 3.826 3.336 -0.633 - 2TET H29 79 4.046 3.270 -0.616 - 2TET H30 80 4.236 3.449 -0.589 - 2TET H31 81 3.933 3.747 -0.631 - 2TET H32 82 4.303 3.683 -0.629 - 2TET H33 83 4.106 3.785 -0.439 - 2TET H34 84 4.283 3.888 -0.744 - 2TET H35 85 4.111 3.897 -0.697 - 2TET H36 86 4.169 3.790 -0.832 - 2TET H37 87 3.515 3.278 -0.561 - 2TET H38 88 3.550 3.116 -0.380 - 3TET C45 89 4.299 3.856 -0.439 - 3TET O5 90 4.399 3.875 -0.509 - 3TET C46 91 4.295 3.917 -0.310 - 3TET C47 92 4.399 3.993 -0.254 - 3TET C48 93 4.396 4.046 -0.127 - 3TET C49 94 4.287 4.025 -0.044 - 3TET C50 95 4.296 4.063 0.095 - 3TET C51 96 4.270 3.979 0.207 - 3TET C52 97 4.260 4.028 0.337 - 3TET C53 98 4.281 4.167 0.363 - 3TET O6 99 4.271 4.203 0.496 - 3TET C54 100 4.295 4.338 0.532 - 3TET C55 101 4.316 4.245 0.252 - 3TET C56 102 4.315 4.198 0.123 - 3TET C57 103 4.233 3.839 0.181 - 3TET C58 104 4.317 3.749 0.111 - 3TET C59 105 4.282 3.614 0.102 - 3TET C60 106 4.158 3.567 0.156 - 3TET C61 107 4.082 3.653 0.233 - 3TET C62 108 4.118 3.788 0.247 - 3TET C63 109 3.951 3.597 0.287 - 3TET N3 110 3.838 3.655 0.211 - 3TET C64 111 3.938 3.623 0.437 - 3TET C65 112 4.175 3.957 -0.100 - 3TET C66 113 4.184 3.896 -0.224 - 3TET H39 114 4.495 4.011 -0.303 - 3TET H40 115 4.479 4.089 -0.074 - 3TET H41 116 4.233 3.964 0.420 - 3TET H42 117 4.399 4.360 0.510 - 3TET H43 118 4.282 4.340 0.640 - 3TET H44 119 4.228 4.414 0.491 - 3TET H45 120 4.337 4.351 0.268 - 3TET H46 121 4.336 4.271 0.046 - 3TET H47 122 4.413 3.779 0.070 - 3TET H48 123 4.358 3.549 0.063 - 3TET H49 124 4.122 3.465 0.156 - 3TET H50 125 4.055 3.857 0.303 - 3TET H51 126 3.936 3.490 0.275 - 3TET H52 127 3.804 3.749 0.234 - 3TET H53 128 3.872 3.554 0.491 - 3TET H54 129 3.903 3.726 0.447 - 3TET H55 130 4.032 3.623 0.492 - 3TET H56 131 4.088 3.939 -0.036 - 3TET H57 132 4.092 3.842 -0.243 - 4TET C67 133 3.802 3.613 0.086 - 4TET O7 134 3.843 3.504 0.042 - 4TET C68 135 3.731 3.694 -0.007 - 4TET C69 136 3.627 3.645 -0.082 - 4TET C70 137 3.566 3.728 -0.175 - 4TET C71 138 3.618 3.851 -0.213 - 4TET C72 139 3.546 3.936 -0.321 - 4TET C73 140 3.520 4.076 -0.314 - 4TET C74 141 3.451 4.143 -0.413 - 4TET C75 142 3.407 4.075 -0.531 - 4TET O8 143 3.333 4.149 -0.620 - 4TET C76 144 3.329 4.113 -0.756 - 4TET C77 145 3.428 3.935 -0.538 - 4TET C78 146 3.498 3.869 -0.439 - 4TET C79 147 3.553 4.160 -0.194 - 4TET C80 148 3.595 4.288 -0.213 - 4TET C81 149 3.612 4.374 -0.105 - 4TET C82 150 3.589 4.329 0.026 - 4TET C83 151 3.547 4.200 0.047 - 4TET C84 152 3.526 4.114 -0.066 - 4TET C85 153 3.521 4.156 0.179 - 4TET N4 154 3.586 4.024 0.194 - 4TET C86 155 3.370 4.130 0.203 - 4TET C87 156 3.725 3.903 -0.141 - 4TET C88 157 3.778 3.821 -0.041 - 4TET H58 158 3.590 3.546 -0.055 - 4TET H59 159 3.484 3.688 -0.233 - 4TET H60 160 3.421 4.247 -0.407 - 4TET H61 161 3.431 4.095 -0.790 - 4TET H62 162 3.299 4.192 -0.825 - 4TET H63 163 3.268 4.024 -0.770 - 4TET H64 164 3.389 3.880 -0.623 - 4TET H65 165 3.519 3.763 -0.448 - 4TET H66 166 3.620 4.324 -0.313 - 4TET H67 167 3.641 4.478 -0.123 - 4TET H68 168 3.610 4.408 0.097 - 4TET H69 169 3.490 4.012 -0.057 - 4TET H70 170 3.549 4.226 0.258 - 4TET H71 171 3.619 3.981 0.109 - 4TET H72 172 3.352 4.119 0.310 - 4TET H73 173 3.332 4.039 0.155 - 4TET H74 174 3.312 4.214 0.163 - 4TET H75 175 3.769 4.002 -0.154 - 4TET H76 176 3.867 3.854 0.012 - 5CAP C89 177 4.571 3.084 0.827 - 5CAP O9 178 4.513 3.002 0.724 - 5CAP H77 179 4.524 3.065 0.923 - 5CAP H78 180 4.568 3.192 0.807 - 5CAP H79 181 4.677 3.060 0.832 - 6CAP C90 182 3.648 4.159 0.642 - 6CAP C91 183 3.707 4.057 0.543 - 6CAP C92 184 3.678 3.922 0.602 - 6CAP C93 185 3.855 4.088 0.538 - 6CAP O10 186 3.642 4.079 0.416 - 6CAP C94 187 3.669 4.003 0.297 - 6CAP O11 188 3.757 3.925 0.284 - 6CAP H80 189 3.678 4.134 0.744 - 6CAP H81 190 3.537 4.156 0.641 - 6CAP H82 191 3.674 4.263 0.620 - 6CAP H83 192 3.709 3.923 0.707 - 6CAP H84 193 3.735 3.841 0.556 - 6CAP H85 194 3.570 3.899 0.601 - 6CAP H86 195 3.905 4.011 0.478 - 6CAP H87 196 3.868 4.185 0.491 - 6CAP H88 197 3.899 4.089 0.637 - 4.32300 4.32300 4.32300 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 267800.0 - 197 - 1TET C1 1 4.522 3.017 0.574 - 1TET O1 2 4.480 3.100 0.656 - 1TET C2 3 4.415 2.936 0.509 - 1TET C3 4 4.450 2.823 0.429 - 1TET C4 5 4.349 2.743 0.366 - 1TET C5 6 4.211 2.767 0.381 - 1TET C6 7 4.110 2.693 0.296 - 1TET C7 8 4.019 2.757 0.207 - 1TET C8 9 3.936 2.676 0.120 - 1TET C9 10 3.937 2.539 0.131 - 1TET O2 11 3.837 2.475 0.054 - 1TET C10 12 3.789 2.350 0.104 - 1TET C11 13 4.023 2.480 0.224 - 1TET C12 14 4.107 2.555 0.301 - 1TET C13 15 4.000 2.906 0.188 - 1TET C14 16 4.105 2.999 0.187 - 1TET C15 17 4.083 3.139 0.172 - 1TET C16 18 3.956 3.189 0.159 - 1TET C17 19 3.844 3.100 0.154 - 1TET C18 20 3.866 2.960 0.173 - 1TET C19 21 3.698 3.143 0.135 - 1TET N1 22 3.683 3.231 0.017 - 1TET C20 23 3.633 3.219 0.245 - 1TET C21 24 4.180 2.874 0.475 - 1TET C22 25 4.279 2.956 0.529 - 1TET H1 26 4.554 2.799 0.411 - 1TET H2 27 4.378 2.661 0.301 - 1TET H3 28 3.875 2.721 0.042 - 1TET H4 29 3.700 2.323 0.048 - 1TET H5 30 3.761 2.347 0.210 - 1TET H6 31 3.867 2.274 0.088 - 1TET H7 32 4.020 2.372 0.229 - 1TET H8 33 4.174 2.505 0.371 - 1TET H9 34 4.207 2.962 0.200 - 1TET H10 35 4.165 3.210 0.170 - 1TET H11 36 3.944 3.294 0.133 - 1TET H12 37 3.781 2.893 0.178 - 1TET H13 38 3.639 3.052 0.121 - 1TET H14 39 3.721 3.325 0.028 - 1TET H15 40 3.678 3.317 0.259 - 1TET H16 41 3.635 3.165 0.340 - 1TET H17 42 3.529 3.235 0.218 - 1TET H18 43 4.074 2.893 0.493 - 1TET H19 44 4.252 3.030 0.603 - 2TET C23 45 3.643 3.188 -0.108 - 2TET O3 46 3.607 3.069 -0.125 - 2TET C24 47 3.658 3.273 -0.229 - 2TET C25 48 3.751 3.376 -0.237 - 2TET C26 49 3.761 3.457 -0.351 - 2TET C27 50 3.665 3.451 -0.452 - 2TET C28 51 3.657 3.541 -0.569 - 2TET C29 52 3.766 3.566 -0.655 - 2TET C30 53 3.745 3.638 -0.771 - 2TET C31 54 3.625 3.704 -0.800 - 2TET O4 55 3.603 3.791 -0.906 - 2TET C32 56 3.715 3.808 -0.997 - 2TET C33 57 3.522 3.679 -0.714 - 2TET C34 58 3.533 3.595 -0.605 - 2TET C35 59 3.900 3.521 -0.633 - 2TET C36 60 3.929 3.389 -0.605 - 2TET C37 61 4.065 3.354 -0.594 - 2TET C38 62 4.169 3.446 -0.604 - 2TET C39 63 4.138 3.582 -0.623 - 2TET C40 64 4.005 3.618 -0.638 - 2TET C41 65 4.250 3.683 -0.641 - 2TET N2 66 4.240 3.774 -0.532 - 2TET C42 67 4.234 3.763 -0.766 - 2TET C43 68 3.572 3.351 -0.440 - 2TET C44 69 3.566 3.259 -0.337 - 2TET H20 70 3.818 3.396 -0.154 - 2TET H21 71 3.836 3.536 -0.356 - 2TET H22 72 3.828 3.655 -0.838 - 2TET H23 73 3.799 3.855 -0.946 - 2TET H24 74 3.694 3.874 -1.082 - 2TET H25 75 3.738 3.714 -1.049 - 2TET H26 76 3.424 3.723 -0.731 - 2TET H27 77 3.443 3.577 -0.550 - 2TET H28 78 3.853 3.313 -0.598 - 2TET H29 79 4.086 3.249 -0.576 - 2TET H30 80 4.272 3.410 -0.603 - 2TET H31 81 3.976 3.723 -0.632 - 2TET H32 82 4.347 3.631 -0.637 - 2TET H33 83 4.152 3.777 -0.481 - 2TET H34 84 4.140 3.819 -0.772 - 2TET H35 85 4.247 3.703 -0.856 - 2TET H36 86 4.313 3.839 -0.769 - 2TET H37 87 3.505 3.338 -0.524 - 2TET H38 88 3.485 3.187 -0.333 - 3TET C45 89 4.343 3.841 -0.465 - 3TET O5 90 4.457 3.819 -0.503 - 3TET C46 91 4.326 3.906 -0.340 - 3TET C47 92 4.422 3.982 -0.280 - 3TET C48 93 4.401 4.044 -0.155 - 3TET C49 94 4.287 4.032 -0.076 - 3TET C50 95 4.272 4.088 0.055 - 3TET C51 96 4.216 4.010 0.158 - 3TET C52 97 4.198 4.067 0.281 - 3TET C53 98 4.224 4.200 0.304 - 3TET O6 99 4.188 4.244 0.429 - 3TET C54 100 4.234 4.380 0.466 - 3TET C55 101 4.283 4.273 0.207 - 3TET C56 102 4.314 4.217 0.085 - 3TET C57 103 4.199 3.862 0.144 - 3TET C58 104 4.298 3.776 0.098 - 3TET C59 105 4.283 3.633 0.090 - 3TET C60 106 4.161 3.576 0.134 - 3TET C61 107 4.065 3.659 0.190 - 3TET C62 108 4.077 3.805 0.185 - 3TET C63 109 3.953 3.602 0.263 - 3TET N3 110 3.832 3.658 0.204 - 3TET C64 111 3.950 3.635 0.414 - 3TET C65 112 4.183 3.957 -0.144 - 3TET C66 113 4.205 3.894 -0.270 - 3TET H39 114 4.515 4.004 -0.333 - 3TET H40 115 4.490 4.097 -0.124 - 3TET H41 116 4.155 4.022 0.371 - 3TET H42 117 4.342 4.384 0.452 - 3TET H43 118 4.214 4.398 0.572 - 3TET H44 119 4.184 4.455 0.403 - 3TET H45 120 4.311 4.376 0.229 - 3TET H46 121 4.369 4.277 0.013 - 3TET H47 122 4.390 3.823 0.067 - 3TET H48 123 4.371 3.582 0.051 - 3TET H49 124 4.150 3.468 0.119 - 3TET H50 125 3.993 3.866 0.215 - 3TET H51 126 3.949 3.492 0.258 - 3TET H52 127 3.818 3.758 0.224 - 3TET H53 128 3.860 3.594 0.460 - 3TET H54 129 3.950 3.745 0.421 - 3TET H55 130 4.040 3.598 0.464 - 3TET H56 131 4.086 3.948 -0.095 - 3TET H57 132 4.120 3.843 -0.314 - 4TET C67 133 3.773 3.617 0.087 - 4TET O7 134 3.790 3.498 0.057 - 4TET C68 135 3.692 3.710 -0.006 - 4TET C69 136 3.590 3.659 -0.094 - 4TET C70 137 3.528 3.744 -0.180 - 4TET C71 138 3.555 3.879 -0.193 - 4TET C72 139 3.489 3.960 -0.292 - 4TET C73 140 3.454 4.098 -0.261 - 4TET C74 141 3.420 4.178 -0.368 - 4TET C75 142 3.412 4.136 -0.500 - 4TET O8 143 3.367 4.225 -0.593 - 4TET C76 144 3.433 4.229 -0.715 - 4TET C77 145 3.434 4.000 -0.527 - 4TET C78 146 3.480 3.917 -0.422 - 4TET C79 147 3.469 4.159 -0.124 - 4TET C80 148 3.517 4.292 -0.104 - 4TET C81 149 3.533 4.341 0.027 - 4TET C82 150 3.510 4.263 0.134 - 4TET C83 151 3.452 4.131 0.121 - 4TET C84 152 3.434 4.087 -0.010 - 4TET C85 153 3.419 4.044 0.242 - 4TET N4 154 3.538 3.963 0.252 - 4TET C86 155 3.297 3.956 0.231 - 4TET C87 156 3.662 3.921 -0.111 - 4TET C88 157 3.728 3.846 -0.013 - 4TET H58 158 3.570 3.553 -0.089 - 4TET H59 159 3.453 3.705 -0.247 - 4TET H60 160 3.395 4.284 -0.359 - 4TET H61 161 3.400 4.144 -0.777 - 4TET H62 162 3.540 4.214 -0.699 - 4TET H63 163 3.418 4.324 -0.767 - 4TET H64 164 3.423 3.957 -0.627 - 4TET H65 165 3.511 3.818 -0.452 - 4TET H66 166 3.531 4.356 -0.190 - 4TET H67 167 3.572 4.442 0.041 - 4TET H68 168 3.532 4.296 0.235 - 4TET H69 169 3.391 3.989 -0.023 - 4TET H70 170 3.403 4.106 0.330 - 4TET H71 171 3.557 3.891 0.183 - 4TET H72 172 3.272 3.928 0.334 - 4TET H73 173 3.319 3.865 0.173 - 4TET H74 174 3.208 4.001 0.186 - 4TET H75 175 3.700 4.021 -0.129 - 4TET H76 176 3.803 3.884 0.056 - 5CAP C89 177 4.749 3.067 0.604 - 5CAP O9 178 4.650 2.994 0.535 - 5CAP H77 179 4.753 3.171 0.572 - 5CAP H78 180 4.847 3.021 0.587 - 5CAP H79 181 4.732 3.075 0.711 - 6CAP C90 182 3.689 4.220 0.612 - 6CAP C91 183 3.724 4.085 0.546 - 6CAP C92 184 3.711 3.965 0.640 - 6CAP C93 185 3.869 4.087 0.493 - 6CAP O10 186 3.629 4.079 0.436 - 6CAP C94 187 3.639 3.983 0.343 - 6CAP O11 188 3.734 3.910 0.327 - 6CAP H80 189 3.749 4.232 0.703 - 6CAP H81 190 3.584 4.227 0.644 - 6CAP H82 191 3.711 4.303 0.546 - 6CAP H83 192 3.715 3.867 0.591 - 6CAP H84 193 3.612 3.970 0.688 - 6CAP H85 194 3.786 3.972 0.718 - 6CAP H86 195 3.933 4.152 0.554 - 6CAP H87 196 3.918 3.990 0.483 - 6CAP H88 197 3.871 4.136 0.395 - 4.32377 4.32377 4.32377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268600.0 - 197 - 1TET C1 1 3.704 2.948 0.575 - 1TET O1 2 3.641 2.857 0.517 - 1TET C2 3 3.831 2.982 0.520 - 1TET C3 4 3.891 3.106 0.546 - 1TET C4 5 4.004 3.141 0.476 - 1TET C5 6 4.060 3.052 0.377 - 1TET C6 7 4.179 3.090 0.302 - 1TET C7 8 4.195 3.065 0.158 - 1TET C8 9 4.321 3.084 0.100 - 1TET C9 10 4.426 3.145 0.170 - 1TET O2 11 4.550 3.180 0.127 - 1TET C10 12 4.587 3.165 -0.012 - 1TET C11 13 4.403 3.174 0.302 - 1TET C12 14 4.289 3.149 0.367 - 1TET C13 15 4.080 3.007 0.072 - 1TET C14 16 4.102 2.916 -0.032 - 1TET C15 17 3.997 2.871 -0.120 - 1TET C16 18 3.870 2.914 -0.100 - 1TET C17 19 3.839 3.012 -0.002 - 1TET C18 20 3.944 3.051 0.082 - 1TET C19 21 3.699 3.056 0.012 - 1TET N1 22 3.682 3.176 -0.062 - 1TET C20 23 3.652 3.086 0.151 - 1TET C21 24 4.008 2.924 0.359 - 1TET C22 25 3.898 2.891 0.437 - 1TET H1 26 3.850 3.179 0.613 - 1TET H2 27 4.047 3.240 0.490 - 1TET H3 28 4.332 3.062 -0.006 - 1TET H4 29 4.685 3.212 -0.021 - 1TET H5 30 4.522 3.223 -0.078 - 1TET H6 31 4.589 3.062 -0.046 - 1TET H7 32 4.487 3.222 0.352 - 1TET H8 33 4.279 3.169 0.474 - 1TET H9 34 4.205 2.883 -0.040 - 1TET H10 35 4.024 2.798 -0.196 - 1TET H11 36 3.794 2.871 -0.165 - 1TET H12 37 3.920 3.121 0.162 - 1TET H13 38 3.635 2.977 -0.028 - 1TET H14 39 3.770 3.225 -0.073 - 1TET H15 40 3.553 3.132 0.145 - 1TET H16 41 3.720 3.151 0.207 - 1TET H17 42 3.643 2.986 0.194 - 1TET H18 43 4.042 2.859 0.281 - 1TET H19 44 3.861 2.790 0.425 - 2TET C23 45 3.580 3.198 -0.156 - 2TET O3 46 3.474 3.129 -0.140 - 2TET C24 47 3.585 3.299 -0.265 - 2TET C25 48 3.680 3.408 -0.265 - 2TET C26 49 3.680 3.497 -0.371 - 2TET C27 50 3.608 3.469 -0.495 - 2TET C28 51 3.625 3.555 -0.613 - 2TET C29 52 3.747 3.579 -0.685 - 2TET C30 53 3.743 3.677 -0.795 - 2TET C31 54 3.621 3.737 -0.835 - 2TET O4 55 3.625 3.828 -0.936 - 2TET C32 56 3.518 3.930 -0.946 - 2TET C33 57 3.502 3.706 -0.766 - 2TET C34 58 3.505 3.618 -0.654 - 2TET C35 59 3.877 3.520 -0.647 - 2TET C36 60 3.882 3.389 -0.602 - 2TET C37 61 3.998 3.322 -0.575 - 2TET C38 62 4.118 3.387 -0.597 - 2TET C39 63 4.123 3.528 -0.646 - 2TET C40 64 3.998 3.587 -0.675 - 2TET C41 65 4.255 3.601 -0.660 - 2TET N2 66 4.263 3.689 -0.542 - 2TET C42 67 4.268 3.686 -0.776 - 2TET C43 68 3.515 3.363 -0.494 - 2TET C44 69 3.501 3.283 -0.378 - 2TET H20 70 3.735 3.429 -0.175 - 2TET H21 71 3.749 3.582 -0.365 - 2TET H22 72 3.831 3.700 -0.854 - 2TET H23 73 3.510 3.985 -0.853 - 2TET H24 74 3.425 3.882 -0.976 - 2TET H25 75 3.544 4.005 -1.021 - 2TET H26 76 3.406 3.748 -0.797 - 2TET H27 77 3.413 3.603 -0.598 - 2TET H28 78 3.788 3.335 -0.611 - 2TET H29 79 4.003 3.221 -0.534 - 2TET H30 80 4.211 3.332 -0.580 - 2TET H31 81 4.003 3.689 -0.710 - 2TET H32 82 4.335 3.524 -0.660 - 2TET H33 83 4.178 3.698 -0.485 - 2TET H34 84 4.198 3.770 -0.774 - 2TET H35 85 4.253 3.634 -0.872 - 2TET H36 86 4.368 3.728 -0.781 - 2TET H37 87 3.455 3.345 -0.583 - 2TET H38 88 3.428 3.203 -0.377 - 3TET C45 89 4.378 3.741 -0.484 - 3TET O5 90 4.485 3.724 -0.537 - 3TET C46 91 4.366 3.808 -0.354 - 3TET C47 92 4.249 3.805 -0.270 - 3TET C48 93 4.255 3.860 -0.138 - 3TET C49 94 4.372 3.912 -0.087 - 3TET C50 95 4.377 3.971 0.047 - 3TET C51 96 4.341 3.900 0.168 - 3TET C52 97 4.327 3.967 0.286 - 3TET C53 98 4.355 4.106 0.290 - 3TET O6 99 4.347 4.158 0.416 - 3TET C54 100 4.381 4.299 0.432 - 3TET C55 101 4.400 4.172 0.179 - 3TET C56 102 4.423 4.111 0.060 - 3TET C57 103 4.309 3.750 0.174 - 3TET C58 104 4.400 3.649 0.129 - 3TET C59 105 4.365 3.513 0.140 - 3TET C60 106 4.246 3.478 0.188 - 3TET C61 107 4.154 3.571 0.240 - 3TET C62 108 4.193 3.710 0.234 - 3TET C63 109 4.026 3.515 0.309 - 3TET N3 110 3.911 3.573 0.240 - 3TET C64 111 4.027 3.562 0.458 - 3TET C65 112 4.484 3.915 -0.169 - 3TET C66 113 4.481 3.865 -0.298 - 3TET H39 114 4.153 3.766 -0.303 - 3TET H40 115 4.166 3.862 -0.075 - 3TET H41 116 4.304 3.918 0.381 - 3TET H42 117 4.384 4.335 0.536 - 3TET H43 118 4.307 4.355 0.373 - 3TET H44 119 4.482 4.325 0.397 - 3TET H45 120 4.438 4.273 0.185 - 3TET H46 121 4.466 4.165 -0.024 - 3TET H47 122 4.493 3.682 0.085 - 3TET H48 123 4.438 3.441 0.104 - 3TET H49 124 4.216 3.374 0.183 - 3TET H50 125 4.121 3.779 0.275 - 3TET H51 126 4.024 3.406 0.315 - 3TET H52 127 3.898 3.674 0.247 - 3TET H53 128 3.964 3.497 0.520 - 3TET H54 129 3.998 3.666 0.479 - 3TET H55 130 4.129 3.542 0.491 - 3TET H56 131 4.578 3.962 -0.141 - 3TET H57 132 4.575 3.864 -0.352 - 4TET C67 133 3.846 3.519 0.138 - 4TET O7 134 3.861 3.396 0.115 - 4TET C68 135 3.759 3.606 0.056 - 4TET C69 136 3.802 3.735 0.019 - 4TET C70 137 3.715 3.817 -0.050 - 4TET C71 138 3.589 3.773 -0.093 - 4TET C72 139 3.487 3.851 -0.167 - 4TET C73 140 3.457 3.988 -0.140 - 4TET C74 141 3.365 4.052 -0.225 - 4TET C75 142 3.310 3.983 -0.335 - 4TET O8 143 3.208 4.046 -0.400 - 4TET C76 144 3.080 4.013 -0.348 - 4TET C77 145 3.350 3.847 -0.371 - 4TET C78 146 3.442 3.784 -0.283 - 4TET C79 147 3.493 4.062 -0.017 - 4TET C80 148 3.511 4.202 -0.031 - 4TET C81 149 3.539 4.277 0.086 - 4TET C82 150 3.545 4.212 0.212 - 4TET C83 151 3.519 4.074 0.226 - 4TET C84 152 3.500 4.000 0.108 - 4TET C85 153 3.533 4.006 0.362 - 4TET N4 154 3.640 3.912 0.349 - 4TET C86 155 3.409 3.931 0.393 - 4TET C87 156 3.552 3.640 -0.063 - 4TET C88 157 3.634 3.562 0.013 - 4TET H58 158 3.901 3.773 0.044 - 4TET H59 159 3.745 3.919 -0.073 - 4TET H60 160 3.336 4.155 -0.206 - 4TET H61 161 3.006 4.049 -0.421 - 4TET H62 162 3.049 4.055 -0.252 - 4TET H63 163 3.058 3.906 -0.335 - 4TET H64 164 3.311 3.801 -0.461 - 4TET H65 165 3.464 3.679 -0.300 - 4TET H66 166 3.515 4.254 -0.126 - 4TET H67 167 3.550 4.384 0.068 - 4TET H68 168 3.570 4.277 0.295 - 4TET H69 169 3.503 3.891 0.111 - 4TET H70 170 3.557 4.080 0.439 - 4TET H71 171 3.618 3.823 0.305 - 4TET H72 172 3.378 3.871 0.307 - 4TET H73 173 3.332 3.999 0.428 - 4TET H74 174 3.428 3.864 0.478 - 4TET H75 175 3.457 3.597 -0.094 - 4TET H76 176 3.600 3.461 0.036 - 5CAP C89 177 3.533 2.978 0.733 - 5CAP O9 178 3.661 3.017 0.681 - 5CAP H77 179 3.541 2.880 0.781 - 5CAP H78 180 3.457 2.993 0.656 - 5CAP H79 181 3.494 3.038 0.816 - 6CAP C90 182 4.003 4.116 0.222 - 6CAP C91 183 3.925 4.136 0.353 - 6CAP C92 184 3.900 4.296 0.370 - 6CAP C93 185 4.008 4.087 0.469 - 6CAP O10 186 3.794 4.082 0.354 - 6CAP C94 187 3.773 3.951 0.339 - 6CAP O11 188 3.851 3.863 0.296 - 6CAP H80 189 4.082 4.192 0.218 - 6CAP H81 190 3.934 4.125 0.137 - 6CAP H82 191 4.037 4.011 0.216 - 6CAP H83 192 3.860 4.312 0.470 - 6CAP H84 193 3.825 4.326 0.295 - 6CAP H85 194 3.989 4.358 0.362 - 6CAP H86 195 4.096 4.149 0.487 - 6CAP H87 196 3.951 4.089 0.562 - 6CAP H88 197 4.046 3.986 0.452 - 4.32149 4.32149 4.32149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268800.0 - 197 - 1TET C1 1 4.467 2.767 0.623 - 1TET O1 2 4.447 2.871 0.684 - 1TET C2 3 4.355 2.727 0.537 - 1TET C3 4 4.369 2.622 0.443 - 1TET C4 5 4.274 2.597 0.350 - 1TET C5 6 4.160 2.667 0.333 - 1TET C6 7 4.057 2.630 0.230 - 1TET C7 8 3.983 2.732 0.158 - 1TET C8 9 3.884 2.695 0.067 - 1TET C9 10 3.850 2.557 0.042 - 1TET O2 11 3.755 2.534 -0.055 - 1TET C10 12 3.716 2.396 -0.071 - 1TET C11 13 3.928 2.459 0.115 - 1TET C12 14 4.029 2.495 0.210 - 1TET C13 15 4.002 2.880 0.182 - 1TET C14 16 4.127 2.938 0.167 - 1TET C15 17 4.143 3.073 0.174 - 1TET C16 18 4.031 3.152 0.176 - 1TET C17 19 3.901 3.098 0.189 - 1TET C18 20 3.889 2.960 0.195 - 1TET C19 21 3.775 3.185 0.192 - 1TET N1 22 3.761 3.258 0.066 - 1TET C20 23 3.764 3.290 0.303 - 1TET C21 24 4.136 2.766 0.428 - 1TET C22 25 4.228 2.795 0.531 - 1TET H1 26 4.465 2.572 0.445 - 1TET H2 27 4.292 2.510 0.289 - 1TET H3 28 3.830 2.773 0.015 - 1TET H4 29 3.669 2.362 0.022 - 1TET H5 30 3.795 2.328 -0.104 - 1TET H6 31 3.635 2.391 -0.144 - 1TET H7 32 3.910 2.354 0.092 - 1TET H8 33 4.083 2.415 0.258 - 1TET H9 34 4.209 2.867 0.168 - 1TET H10 35 4.244 3.111 0.171 - 1TET H11 36 4.035 3.258 0.157 - 1TET H12 37 3.788 2.922 0.201 - 1TET H13 38 3.687 3.123 0.205 - 1TET H14 39 3.769 3.359 0.074 - 1TET H15 40 3.665 3.336 0.309 - 1TET H16 41 3.844 3.364 0.291 - 1TET H17 42 3.764 3.242 0.401 - 1TET H18 43 4.043 2.819 0.418 - 1TET H19 44 4.209 2.877 0.600 - 2TET C23 45 3.710 3.208 -0.050 - 2TET O3 46 3.654 3.097 -0.051 - 2TET C24 47 3.712 3.287 -0.180 - 2TET C25 48 3.783 3.405 -0.186 - 2TET C26 49 3.782 3.483 -0.307 - 2TET C27 50 3.713 3.437 -0.423 - 2TET C28 51 3.710 3.513 -0.546 - 2TET C29 52 3.818 3.565 -0.615 - 2TET C30 53 3.794 3.646 -0.736 - 2TET C31 54 3.672 3.675 -0.783 - 2TET O4 55 3.657 3.768 -0.879 - 2TET C32 56 3.526 3.823 -0.907 - 2TET C33 57 3.563 3.616 -0.714 - 2TET C34 58 3.583 3.540 -0.601 - 2TET C35 59 3.957 3.538 -0.588 - 2TET C36 60 3.999 3.404 -0.560 - 2TET C37 61 4.136 3.372 -0.547 - 2TET C38 62 4.233 3.472 -0.574 - 2TET C39 63 4.195 3.604 -0.597 - 2TET C40 64 4.057 3.637 -0.607 - 2TET C41 65 4.303 3.705 -0.599 - 2TET N2 66 4.289 3.798 -0.488 - 2TET C42 67 4.303 3.780 -0.728 - 2TET C43 68 3.646 3.317 -0.411 - 2TET C44 69 3.638 3.249 -0.295 - 2TET H20 70 3.839 3.447 -0.103 - 2TET H21 71 3.828 3.581 -0.311 - 2TET H22 72 3.880 3.672 -0.797 - 2TET H23 73 3.460 3.757 -0.965 - 2TET H24 74 3.540 3.917 -0.959 - 2TET H25 75 3.460 3.836 -0.820 - 2TET H26 76 3.459 3.626 -0.747 - 2TET H27 77 3.497 3.496 -0.551 - 2TET H28 78 3.919 3.332 -0.558 - 2TET H29 79 4.171 3.271 -0.525 - 2TET H30 80 4.335 3.437 -0.564 - 2TET H31 81 4.034 3.742 -0.622 - 2TET H32 82 4.403 3.658 -0.596 - 2TET H33 83 4.218 3.770 -0.420 - 2TET H34 84 4.389 3.847 -0.731 - 2TET H35 85 4.218 3.850 -0.732 - 2TET H36 86 4.307 3.720 -0.821 - 2TET H37 87 3.594 3.272 -0.495 - 2TET H38 88 3.564 3.170 -0.289 - 3TET C45 89 4.380 3.891 -0.448 - 3TET O5 90 4.484 3.899 -0.510 - 3TET C46 91 4.356 3.962 -0.320 - 3TET C47 92 4.445 4.063 -0.272 - 3TET C48 93 4.430 4.117 -0.143 - 3TET C49 94 4.325 4.080 -0.058 - 3TET C50 95 4.312 4.145 0.079 - 3TET C51 96 4.272 4.073 0.198 - 3TET C52 97 4.277 4.137 0.319 - 3TET C53 98 4.299 4.279 0.324 - 3TET O6 99 4.282 4.351 0.441 - 3TET C54 100 4.232 4.284 0.552 - 3TET C55 101 4.331 4.347 0.209 - 3TET C56 102 4.341 4.280 0.086 - 3TET C57 103 4.256 3.927 0.190 - 3TET C58 104 4.349 3.836 0.145 - 3TET C59 105 4.321 3.699 0.137 - 3TET C60 106 4.194 3.656 0.171 - 3TET C61 107 4.096 3.745 0.227 - 3TET C62 108 4.130 3.880 0.230 - 3TET C63 109 3.962 3.688 0.272 - 3TET N3 110 3.850 3.739 0.199 - 3TET C64 111 3.934 3.723 0.414 - 3TET C65 112 4.225 3.999 -0.115 - 3TET C66 113 4.236 3.938 -0.241 - 3TET H39 114 4.534 4.102 -0.317 - 3TET H40 115 4.512 4.182 -0.112 - 3TET H41 116 4.253 4.079 0.408 - 3TET H42 117 4.131 4.244 0.533 - 3TET H43 118 4.214 4.345 0.642 - 3TET H44 119 4.297 4.201 0.579 - 3TET H45 120 4.353 4.452 0.214 - 3TET H46 121 4.368 4.330 -0.006 - 3TET H47 122 4.445 3.875 0.112 - 3TET H48 123 4.394 3.630 0.097 - 3TET H49 124 4.164 3.552 0.162 - 3TET H50 125 4.053 3.947 0.267 - 3TET H51 126 3.972 3.579 0.267 - 3TET H52 127 3.839 3.840 0.209 - 3TET H53 128 3.929 3.832 0.422 - 3TET H54 129 4.012 3.689 0.483 - 3TET H55 130 3.842 3.679 0.453 - 3TET H56 131 4.136 3.977 -0.057 - 3TET H57 132 4.155 3.872 -0.270 - 4TET C67 133 3.764 3.669 0.124 - 4TET O7 134 3.778 3.547 0.114 - 4TET C68 135 3.680 3.740 0.027 - 4TET C69 136 3.555 3.682 -0.004 - 4TET C70 137 3.476 3.744 -0.102 - 4TET C71 138 3.519 3.858 -0.172 - 4TET C72 139 3.443 3.908 -0.287 - 4TET C73 140 3.414 4.049 -0.311 - 4TET C74 141 3.344 4.072 -0.429 - 4TET C75 142 3.296 3.975 -0.521 - 4TET O8 143 3.227 4.028 -0.631 - 4TET C76 144 3.161 3.937 -0.727 - 4TET C77 145 3.320 3.841 -0.490 - 4TET C78 146 3.395 3.811 -0.378 - 4TET C79 147 3.466 4.159 -0.235 - 4TET C80 148 3.518 4.272 -0.300 - 4TET C81 149 3.581 4.377 -0.235 - 4TET C82 150 3.585 4.374 -0.092 - 4TET C83 151 3.533 4.263 -0.023 - 4TET C84 152 3.475 4.161 -0.094 - 4TET C85 153 3.545 4.243 0.131 - 4TET N4 154 3.623 4.121 0.151 - 4TET C86 155 3.400 4.234 0.189 - 4TET C87 156 3.643 3.919 -0.139 - 4TET C88 157 3.723 3.854 -0.046 - 4TET H58 158 3.524 3.589 0.044 - 4TET H59 159 3.377 3.708 -0.129 - 4TET H60 160 3.319 4.172 -0.458 - 4TET H61 161 3.093 3.868 -0.677 - 4TET H62 162 3.232 3.868 -0.775 - 4TET H63 163 3.119 3.993 -0.811 - 4TET H64 164 3.290 3.762 -0.558 - 4TET H65 165 3.415 3.706 -0.356 - 4TET H66 166 3.526 4.280 -0.409 - 4TET H67 167 3.629 4.458 -0.288 - 4TET H68 168 3.636 4.453 -0.039 - 4TET H69 169 3.429 4.080 -0.036 - 4TET H70 170 3.595 4.327 0.179 - 4TET H71 171 3.644 4.058 0.074 - 4TET H72 172 3.408 4.229 0.298 - 4TET H73 173 3.351 4.142 0.160 - 4TET H74 174 3.341 4.324 0.167 - 4TET H75 175 3.688 4.005 -0.188 - 4TET H76 176 3.818 3.899 -0.022 - 5CAP C89 177 4.683 2.744 0.696 - 5CAP O9 178 4.581 2.705 0.607 - 5CAP H77 179 4.780 2.698 0.672 - 5CAP H78 180 4.663 2.718 0.800 - 5CAP H79 181 4.690 2.853 0.694 - 6CAP C90 182 3.646 4.276 0.593 - 6CAP C91 183 3.694 4.144 0.519 - 6CAP C92 184 3.634 4.019 0.575 - 6CAP C93 185 3.846 4.147 0.533 - 6CAP O10 186 3.641 4.166 0.384 - 6CAP C94 187 3.669 4.086 0.280 - 6CAP O11 188 3.735 3.977 0.282 - 6CAP H80 189 3.669 4.272 0.700 - 6CAP H81 190 3.537 4.282 0.580 - 6CAP H82 191 3.697 4.360 0.545 - 6CAP H83 192 3.665 4.021 0.680 - 6CAP H84 193 3.671 3.926 0.530 - 6CAP H85 194 3.524 4.024 0.568 - 6CAP H86 195 3.894 4.240 0.502 - 6CAP H87 196 3.868 4.137 0.640 - 6CAP H88 197 3.885 4.061 0.479 - 4.31972 4.31972 4.31972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 269400.0 - 197 - 1TET C1 1 4.333 2.978 0.723 - 1TET O1 2 4.247 3.059 0.774 - 1TET C2 3 4.289 2.898 0.603 - 1TET C3 4 4.379 2.809 0.537 - 1TET C4 5 4.327 2.752 0.417 - 1TET C5 6 4.197 2.760 0.368 - 1TET C6 7 4.156 2.693 0.242 - 1TET C7 8 4.072 2.754 0.145 - 1TET C8 9 4.028 2.678 0.036 - 1TET C9 10 4.090 2.552 0.010 - 1TET O2 11 4.060 2.478 -0.103 - 1TET C10 12 3.936 2.503 -0.168 - 1TET C11 13 4.184 2.504 0.090 - 1TET C12 14 4.214 2.566 0.213 - 1TET C13 15 4.017 2.896 0.161 - 1TET C14 16 4.104 3.008 0.169 - 1TET C15 17 4.052 3.136 0.161 - 1TET C16 18 3.918 3.159 0.149 - 1TET C17 19 3.828 3.056 0.141 - 1TET C18 20 3.879 2.922 0.145 - 1TET C19 21 3.686 3.087 0.116 - 1TET N1 22 3.678 3.169 -0.002 - 1TET C20 23 3.622 3.168 0.229 - 1TET C21 24 4.107 2.834 0.445 - 1TET C22 25 4.152 2.902 0.560 - 1TET H1 26 4.481 2.795 0.570 - 1TET H2 27 4.403 2.695 0.362 - 1TET H3 28 3.956 2.725 -0.029 - 1TET H4 29 3.947 2.597 -0.222 - 1TET H5 30 3.852 2.524 -0.100 - 1TET H6 31 3.916 2.416 -0.231 - 1TET H7 32 4.230 2.410 0.061 - 1TET H8 33 4.281 2.506 0.273 - 1TET H9 34 4.210 2.988 0.176 - 1TET H10 35 4.123 3.217 0.176 - 1TET H11 36 3.885 3.263 0.145 - 1TET H12 37 3.809 2.840 0.130 - 1TET H13 38 3.625 2.998 0.101 - 1TET H14 39 3.708 3.267 0.003 - 1TET H15 40 3.516 3.191 0.213 - 1TET H16 41 3.668 3.267 0.231 - 1TET H17 42 3.640 3.123 0.327 - 1TET H18 43 4.003 2.829 0.414 - 1TET H19 44 4.081 2.964 0.615 - 2TET C23 45 3.643 3.124 -0.128 - 2TET O3 46 3.607 3.007 -0.147 - 2TET C24 47 3.644 3.214 -0.242 - 2TET C25 48 3.711 3.334 -0.239 - 2TET C26 49 3.718 3.414 -0.353 - 2TET C27 50 3.654 3.379 -0.473 - 2TET C28 51 3.650 3.473 -0.587 - 2TET C29 52 3.759 3.542 -0.642 - 2TET C30 53 3.739 3.642 -0.736 - 2TET C31 54 3.612 3.669 -0.791 - 2TET O4 55 3.604 3.764 -0.894 - 2TET C32 56 3.481 3.778 -0.962 - 2TET C33 57 3.500 3.601 -0.741 - 2TET C34 58 3.521 3.504 -0.642 - 2TET C35 59 3.899 3.516 -0.604 - 2TET C36 60 3.948 3.386 -0.592 - 2TET C37 61 4.089 3.364 -0.575 - 2TET C38 62 4.178 3.468 -0.562 - 2TET C39 63 4.137 3.599 -0.573 - 2TET C40 64 3.997 3.620 -0.582 - 2TET C41 65 4.237 3.715 -0.585 - 2TET N2 66 4.233 3.780 -0.455 - 2TET C42 67 4.198 3.813 -0.695 - 2TET C43 68 3.583 3.258 -0.474 - 2TET C44 69 3.581 3.178 -0.362 - 2TET H20 70 3.758 3.370 -0.147 - 2TET H21 71 3.776 3.506 -0.351 - 2TET H22 72 3.824 3.699 -0.772 - 2TET H23 73 3.408 3.810 -0.888 - 2TET H24 74 3.452 3.681 -1.004 - 2TET H25 75 3.479 3.845 -1.049 - 2TET H26 76 3.396 3.607 -0.775 - 2TET H27 77 3.433 3.457 -0.601 - 2TET H28 78 3.881 3.303 -0.612 - 2TET H29 79 4.127 3.264 -0.565 - 2TET H30 80 4.281 3.436 -0.543 - 2TET H31 81 3.960 3.723 -0.585 - 2TET H32 82 4.336 3.671 -0.601 - 2TET H33 83 4.164 3.741 -0.391 - 2TET H34 84 4.121 3.882 -0.662 - 2TET H35 85 4.179 3.753 -0.784 - 2TET H36 86 4.281 3.879 -0.720 - 2TET H37 87 3.531 3.231 -0.565 - 2TET H38 88 3.518 3.090 -0.361 - 3TET C45 89 4.331 3.860 -0.398 - 3TET O5 90 4.432 3.878 -0.469 - 3TET C46 91 4.318 3.910 -0.261 - 3TET C47 92 4.424 3.986 -0.202 - 3TET C48 93 4.421 4.027 -0.069 - 3TET C49 94 4.304 4.007 0.004 - 3TET C50 95 4.298 4.059 0.142 - 3TET C51 96 4.256 3.985 0.256 - 3TET C52 97 4.229 4.052 0.379 - 3TET C53 98 4.266 4.187 0.395 - 3TET O6 99 4.250 4.233 0.521 - 3TET C54 100 4.279 4.372 0.540 - 3TET C55 101 4.312 4.254 0.283 - 3TET C56 102 4.327 4.193 0.159 - 3TET C57 103 4.221 3.849 0.231 - 3TET C58 104 4.318 3.759 0.192 - 3TET C59 105 4.288 3.620 0.186 - 3TET C60 106 4.160 3.572 0.217 - 3TET C61 107 4.061 3.662 0.258 - 3TET C62 108 4.094 3.798 0.262 - 3TET C63 109 3.920 3.603 0.286 - 3TET N3 110 3.834 3.662 0.182 - 3TET C64 111 3.879 3.654 0.424 - 3TET C65 112 4.197 3.943 -0.056 - 3TET C66 113 4.208 3.891 -0.186 - 3TET H39 114 4.518 4.008 -0.252 - 3TET H40 115 4.501 4.086 -0.025 - 3TET H41 116 4.203 3.997 0.468 - 3TET H42 117 4.225 4.429 0.465 - 3TET H43 118 4.384 4.389 0.517 - 3TET H44 119 4.256 4.407 0.641 - 3TET H45 120 4.337 4.359 0.288 - 3TET H46 121 4.348 4.256 0.072 - 3TET H47 122 4.418 3.791 0.164 - 3TET H48 123 4.366 3.550 0.159 - 3TET H49 124 4.139 3.465 0.220 - 3TET H50 125 4.018 3.866 0.299 - 3TET H51 126 3.912 3.493 0.279 - 3TET H52 127 3.834 3.764 0.189 - 3TET H53 128 3.840 3.756 0.412 - 3TET H54 129 3.964 3.660 0.491 - 3TET H55 130 3.806 3.586 0.467 - 3TET H56 131 4.103 3.924 -0.003 - 3TET H57 132 4.119 3.839 -0.220 - 4TET C67 133 3.758 3.602 0.084 - 4TET O7 134 3.727 3.483 0.100 - 4TET C68 135 3.692 3.688 -0.021 - 4TET C69 136 3.590 3.650 -0.098 - 4TET C70 137 3.538 3.734 -0.192 - 4TET C71 138 3.588 3.863 -0.220 - 4TET C72 139 3.526 3.953 -0.313 - 4TET C73 140 3.499 4.089 -0.281 - 4TET C74 141 3.435 4.168 -0.383 - 4TET C75 142 3.406 4.113 -0.506 - 4TET O8 143 3.341 4.202 -0.598 - 4TET C76 144 3.316 4.153 -0.732 - 4TET C77 145 3.441 3.979 -0.538 - 4TET C78 146 3.493 3.901 -0.439 - 4TET C79 147 3.514 4.159 -0.151 - 4TET C80 148 3.578 4.287 -0.152 - 4TET C81 149 3.601 4.349 -0.028 - 4TET C82 150 3.561 4.288 0.089 - 4TET C83 151 3.497 4.165 0.087 - 4TET C84 152 3.476 4.099 -0.033 - 4TET C85 153 3.470 4.093 0.214 - 4TET N4 154 3.571 3.991 0.227 - 4TET C86 155 3.333 4.030 0.216 - 4TET C87 156 3.692 3.904 -0.136 - 4TET C88 157 3.743 3.819 -0.041 - 4TET H58 158 3.549 3.552 -0.077 - 4TET H59 159 3.448 3.715 -0.250 - 4TET H60 160 3.400 4.269 -0.369 - 4TET H61 161 3.308 4.240 -0.799 - 4TET H62 162 3.226 4.093 -0.742 - 4TET H63 163 3.400 4.093 -0.769 - 4TET H64 164 3.426 3.927 -0.632 - 4TET H65 165 3.526 3.801 -0.469 - 4TET H66 166 3.611 4.340 -0.241 - 4TET H67 167 3.660 4.440 -0.017 - 4TET H68 168 3.578 4.336 0.185 - 4TET H69 169 3.434 4.000 -0.040 - 4TET H70 170 3.472 4.166 0.295 - 4TET H71 171 3.585 3.941 0.139 - 4TET H72 172 3.322 3.951 0.141 - 4TET H73 173 3.252 4.100 0.190 - 4TET H74 174 3.310 3.980 0.311 - 4TET H75 175 3.737 4.003 -0.133 - 4TET H76 176 3.828 3.857 0.015 - 5CAP C89 177 4.488 3.030 0.890 - 5CAP O9 178 4.463 2.966 0.764 - 5CAP H77 179 4.405 3.012 0.959 - 5CAP H78 180 4.491 3.139 0.876 - 5CAP H79 181 4.586 2.995 0.923 - 6CAP C90 182 3.789 4.314 0.470 - 6CAP C91 183 3.818 4.183 0.397 - 6CAP C92 184 3.902 4.102 0.492 - 6CAP C93 185 3.902 4.220 0.276 - 6CAP O10 186 3.697 4.115 0.374 - 6CAP C94 187 3.689 4.010 0.284 - 6CAP O11 188 3.783 3.937 0.249 - 6CAP H80 189 3.884 4.366 0.489 - 6CAP H81 190 3.746 4.290 0.568 - 6CAP H82 191 3.720 4.382 0.417 - 6CAP H83 192 3.847 4.069 0.581 - 6CAP H84 193 3.981 4.158 0.544 - 6CAP H85 194 3.946 4.018 0.436 - 6CAP H86 195 3.999 4.265 0.302 - 6CAP H87 196 3.927 4.138 0.209 - 6CAP H88 197 3.848 4.295 0.219 - 4.31915 4.31915 4.31915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 269600.0 - 197 - 1TET C1 1 4.312 3.095 0.685 - 1TET O1 2 4.231 3.153 0.755 - 1TET C2 3 4.271 3.004 0.583 - 1TET C3 4 4.350 2.911 0.526 - 1TET C4 5 4.297 2.819 0.442 - 1TET C5 6 4.166 2.812 0.393 - 1TET C6 7 4.122 2.712 0.293 - 1TET C7 8 4.041 2.750 0.189 - 1TET C8 9 4.004 2.653 0.088 - 1TET C9 10 4.062 2.520 0.091 - 1TET O2 11 4.029 2.435 -0.011 - 1TET C10 12 4.123 2.329 -0.049 - 1TET C11 13 4.148 2.488 0.200 - 1TET C12 14 4.177 2.580 0.300 - 1TET C13 15 4.010 2.894 0.161 - 1TET C14 16 4.106 2.994 0.165 - 1TET C15 17 4.072 3.128 0.157 - 1TET C16 18 3.940 3.161 0.131 - 1TET C17 19 3.839 3.063 0.112 - 1TET C18 20 3.872 2.933 0.131 - 1TET C19 21 3.697 3.095 0.083 - 1TET N1 22 3.688 3.186 -0.033 - 1TET C20 23 3.633 3.149 0.209 - 1TET C21 24 4.078 2.905 0.459 - 1TET C22 25 4.130 2.997 0.555 - 1TET H1 26 4.456 2.905 0.549 - 1TET H2 27 4.374 2.755 0.400 - 1TET H3 28 3.940 2.678 0.004 - 1TET H4 29 4.104 2.244 0.016 - 1TET H5 30 4.228 2.350 -0.029 - 1TET H6 31 4.102 2.308 -0.155 - 1TET H7 32 4.188 2.386 0.196 - 1TET H8 33 4.243 2.546 0.379 - 1TET H9 34 4.211 2.976 0.182 - 1TET H10 35 4.147 3.208 0.159 - 1TET H11 36 3.917 3.267 0.132 - 1TET H12 37 3.804 2.850 0.116 - 1TET H13 38 3.645 3.001 0.062 - 1TET H14 39 3.710 3.283 -0.012 - 1TET H15 40 3.526 3.162 0.194 - 1TET H16 41 3.664 3.253 0.222 - 1TET H17 42 3.657 3.086 0.294 - 1TET H18 43 3.974 2.907 0.427 - 1TET H19 44 4.056 3.059 0.605 - 2TET C23 45 3.663 3.150 -0.162 - 2TET O3 46 3.634 3.032 -0.184 - 2TET C24 47 3.654 3.247 -0.270 - 2TET C25 48 3.697 3.382 -0.257 - 2TET C26 49 3.685 3.470 -0.364 - 2TET C27 50 3.631 3.426 -0.485 - 2TET C28 51 3.611 3.518 -0.597 - 2TET C29 52 3.716 3.592 -0.657 - 2TET C30 53 3.678 3.679 -0.763 - 2TET C31 54 3.546 3.692 -0.810 - 2TET O4 55 3.506 3.777 -0.917 - 2TET C32 56 3.614 3.842 -0.988 - 2TET C33 57 3.445 3.611 -0.748 - 2TET C34 58 3.479 3.527 -0.643 - 2TET C35 59 3.860 3.570 -0.628 - 2TET C36 60 3.909 3.441 -0.636 - 2TET C37 61 4.046 3.413 -0.650 - 2TET C38 62 4.138 3.520 -0.634 - 2TET C39 63 4.095 3.650 -0.612 - 2TET C40 64 3.955 3.672 -0.612 - 2TET C41 65 4.197 3.764 -0.605 - 2TET N2 66 4.206 3.816 -0.470 - 2TET C42 67 4.170 3.877 -0.701 - 2TET C43 68 3.590 3.294 -0.497 - 2TET C44 69 3.602 3.206 -0.397 - 2TET H20 70 3.742 3.412 -0.163 - 2TET H21 71 3.710 3.574 -0.344 - 2TET H22 72 3.765 3.734 -0.801 - 2TET H23 73 3.573 3.892 -1.078 - 2TET H24 74 3.686 3.765 -1.015 - 2TET H25 75 3.665 3.914 -0.923 - 2TET H26 76 3.342 3.626 -0.783 - 2TET H27 77 3.403 3.465 -0.596 - 2TET H28 78 3.839 3.360 -0.654 - 2TET H29 79 4.088 3.313 -0.659 - 2TET H30 80 4.246 3.511 -0.639 - 2TET H31 81 3.913 3.771 -0.603 - 2TET H32 82 4.293 3.729 -0.642 - 2TET H33 83 4.115 3.832 -0.425 - 2TET H34 84 4.081 3.931 -0.669 - 2TET H35 85 4.153 3.826 -0.795 - 2TET H36 86 4.255 3.946 -0.712 - 2TET H37 87 3.542 3.261 -0.588 - 2TET H38 88 3.558 3.108 -0.403 - 3TET C45 89 4.313 3.885 -0.417 - 3TET O5 90 4.417 3.889 -0.479 - 3TET C46 91 4.306 3.938 -0.277 - 3TET C47 92 4.415 4.001 -0.216 - 3TET C48 93 4.405 4.040 -0.081 - 3TET C49 94 4.294 4.015 -0.001 - 3TET C50 95 4.291 4.051 0.143 - 3TET C51 96 4.257 3.954 0.241 - 3TET C52 97 4.240 4.012 0.368 - 3TET C53 98 4.267 4.145 0.397 - 3TET O6 99 4.249 4.184 0.527 - 3TET C54 100 4.275 4.323 0.562 - 3TET C55 101 4.317 4.230 0.298 - 3TET C56 102 4.326 4.187 0.170 - 3TET C57 103 4.235 3.804 0.217 - 3TET C58 104 4.330 3.724 0.148 - 3TET C59 105 4.294 3.586 0.121 - 3TET C60 106 4.169 3.535 0.171 - 3TET C61 107 4.081 3.615 0.239 - 3TET C62 108 4.118 3.746 0.266 - 3TET C63 109 3.949 3.557 0.281 - 3TET N3 110 3.838 3.626 0.208 - 3TET C64 111 3.940 3.577 0.435 - 3TET C65 112 4.186 3.951 -0.057 - 3TET C66 113 4.189 3.925 -0.195 - 3TET H39 114 4.506 4.027 -0.269 - 3TET H40 115 4.504 4.073 -0.050 - 3TET H41 116 4.195 3.957 0.450 - 3TET H42 117 4.379 4.350 0.541 - 3TET H43 118 4.258 4.350 0.667 - 3TET H44 119 4.218 4.391 0.501 - 3TET H45 120 4.339 4.334 0.322 - 3TET H46 121 4.345 4.249 0.083 - 3TET H47 122 4.423 3.756 0.103 - 3TET H48 123 4.367 3.527 0.067 - 3TET H49 124 4.148 3.431 0.152 - 3TET H50 125 4.048 3.814 0.313 - 3TET H51 126 3.945 3.451 0.254 - 3TET H52 127 3.821 3.723 0.234 - 3TET H53 128 3.976 3.673 0.471 - 3TET H54 129 4.003 3.496 0.475 - 3TET H55 130 3.839 3.547 0.466 - 3TET H56 131 4.100 3.922 0.002 - 3TET H57 132 4.108 3.870 -0.241 - 4TET C67 133 3.758 3.576 0.108 - 4TET O7 134 3.761 3.452 0.092 - 4TET C68 135 3.693 3.660 0.009 - 4TET C69 136 3.583 3.624 -0.061 - 4TET C70 137 3.522 3.712 -0.158 - 4TET C71 138 3.581 3.839 -0.180 - 4TET C72 139 3.514 3.927 -0.281 - 4TET C73 140 3.476 4.060 -0.254 - 4TET C74 141 3.418 4.128 -0.362 - 4TET C75 142 3.401 4.069 -0.489 - 4TET O8 143 3.337 4.142 -0.584 - 4TET C76 144 3.394 4.133 -0.719 - 4TET C77 145 3.437 3.937 -0.515 - 4TET C78 146 3.493 3.869 -0.410 - 4TET C79 147 3.489 4.137 -0.131 - 4TET C80 148 3.533 4.269 -0.128 - 4TET C81 149 3.539 4.338 -0.008 - 4TET C82 150 3.513 4.277 0.116 - 4TET C83 151 3.470 4.146 0.115 - 4TET C84 152 3.461 4.073 -0.009 - 4TET C85 153 3.447 4.084 0.248 - 4TET N4 154 3.539 3.973 0.259 - 4TET C86 155 3.297 4.026 0.257 - 4TET C87 156 3.691 3.878 -0.108 - 4TET C88 157 3.747 3.789 -0.017 - 4TET H58 158 3.535 3.529 -0.043 - 4TET H59 159 3.441 3.672 -0.218 - 4TET H60 160 3.393 4.234 -0.357 - 4TET H61 161 3.402 4.028 -0.747 - 4TET H62 162 3.492 4.178 -0.738 - 4TET H63 163 3.332 4.193 -0.788 - 4TET H64 164 3.413 3.881 -0.605 - 4TET H65 165 3.523 3.766 -0.425 - 4TET H66 166 3.572 4.323 -0.214 - 4TET H67 167 3.563 4.443 0.003 - 4TET H68 168 3.531 4.328 0.210 - 4TET H69 169 3.428 3.970 -0.011 - 4TET H70 170 3.466 4.153 0.330 - 4TET H71 171 3.542 3.901 0.188 - 4TET H72 172 3.280 3.939 0.195 - 4TET H73 173 3.219 4.103 0.244 - 4TET H74 174 3.289 3.995 0.361 - 4TET H75 175 3.732 3.978 -0.118 - 4TET H76 176 3.833 3.821 0.040 - 5CAP C89 177 4.488 3.213 0.784 - 5CAP O9 178 4.444 3.115 0.693 - 5CAP H77 179 4.428 3.304 0.792 - 5CAP H78 180 4.591 3.245 0.765 - 5CAP H79 181 4.482 3.164 0.883 - 6CAP C90 182 3.834 4.292 0.408 - 6CAP C91 183 3.832 4.141 0.393 - 6CAP C92 184 3.903 4.067 0.503 - 6CAP C93 185 3.913 4.121 0.260 - 6CAP O10 186 3.698 4.103 0.380 - 6CAP C94 187 3.660 3.982 0.325 - 6CAP O11 188 3.724 3.881 0.315 - 6CAP H80 189 3.926 4.344 0.381 - 6CAP H81 190 3.808 4.316 0.512 - 6CAP H82 191 3.760 4.336 0.341 - 6CAP H83 192 3.841 4.052 0.592 - 6CAP H84 193 3.995 4.124 0.526 - 6CAP H85 194 3.937 3.967 0.475 - 6CAP H86 195 3.854 4.149 0.172 - 6CAP H87 196 4.007 4.175 0.268 - 6CAP H88 197 3.936 4.016 0.240 - 4.32340 4.32340 4.32340 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270600.0 - 197 - 1TET C1 1 4.438 3.095 0.596 - 1TET O1 2 4.388 3.163 0.685 - 1TET C2 3 4.368 2.989 0.526 - 1TET C3 4 4.435 2.901 0.438 - 1TET C4 5 4.362 2.813 0.358 - 1TET C5 6 4.224 2.807 0.362 - 1TET C6 7 4.148 2.709 0.281 - 1TET C7 8 4.047 2.750 0.185 - 1TET C8 9 3.984 2.648 0.113 - 1TET C9 10 4.017 2.509 0.130 - 1TET O2 11 3.953 2.407 0.068 - 1TET C10 12 3.897 2.440 -0.056 - 1TET C11 13 4.105 2.476 0.235 - 1TET C12 14 4.176 2.573 0.305 - 1TET C13 15 4.010 2.891 0.160 - 1TET C14 16 4.107 3.000 0.162 - 1TET C15 17 4.072 3.137 0.153 - 1TET C16 18 3.937 3.164 0.137 - 1TET C17 19 3.839 3.060 0.122 - 1TET C18 20 3.877 2.924 0.136 - 1TET C19 21 3.697 3.100 0.093 - 1TET N1 22 3.695 3.184 -0.022 - 1TET C20 23 3.646 3.172 0.220 - 1TET C21 24 4.155 2.898 0.452 - 1TET C22 25 4.226 2.989 0.540 - 1TET H1 26 4.544 2.896 0.442 - 1TET H2 27 4.409 2.752 0.281 - 1TET H3 28 3.915 2.680 0.035 - 1TET H4 29 3.880 2.348 -0.113 - 1TET H5 30 3.966 2.507 -0.110 - 1TET H6 31 3.801 2.490 -0.042 - 1TET H7 32 4.111 2.371 0.260 - 1TET H8 33 4.248 2.547 0.381 - 1TET H9 34 4.213 2.982 0.175 - 1TET H10 35 4.145 3.213 0.177 - 1TET H11 36 3.906 3.268 0.127 - 1TET H12 37 3.799 2.849 0.130 - 1TET H13 38 3.641 3.006 0.078 - 1TET H14 39 3.714 3.282 -0.005 - 1TET H15 40 3.543 3.203 0.200 - 1TET H16 41 3.703 3.263 0.243 - 1TET H17 42 3.645 3.101 0.303 - 1TET H18 43 4.047 2.887 0.453 - 1TET H19 44 4.171 3.050 0.609 - 2TET C23 45 3.638 3.153 -0.144 - 2TET O3 46 3.589 3.041 -0.154 - 2TET C24 47 3.618 3.251 -0.246 - 2TET C25 48 3.691 3.371 -0.249 - 2TET C26 49 3.691 3.457 -0.363 - 2TET C27 50 3.618 3.428 -0.474 - 2TET C28 51 3.622 3.510 -0.591 - 2TET C29 52 3.734 3.569 -0.656 - 2TET C30 53 3.712 3.664 -0.758 - 2TET C31 54 3.580 3.690 -0.813 - 2TET O4 55 3.559 3.781 -0.912 - 2TET C32 56 3.671 3.824 -0.989 - 2TET C33 57 3.474 3.626 -0.749 - 2TET C34 58 3.493 3.544 -0.645 - 2TET C35 59 3.878 3.544 -0.621 - 2TET C36 60 3.915 3.411 -0.598 - 2TET C37 61 4.050 3.380 -0.584 - 2TET C38 62 4.147 3.479 -0.573 - 2TET C39 63 4.110 3.614 -0.582 - 2TET C40 64 3.973 3.649 -0.613 - 2TET C41 65 4.217 3.718 -0.585 - 2TET N2 66 4.198 3.800 -0.467 - 2TET C42 67 4.212 3.805 -0.714 - 2TET C43 68 3.537 3.312 -0.470 - 2TET C44 69 3.534 3.230 -0.352 - 2TET H20 70 3.748 3.401 -0.163 - 2TET H21 71 3.745 3.551 -0.360 - 2TET H22 72 3.801 3.699 -0.808 - 2TET H23 73 3.640 3.891 -1.071 - 2TET H24 74 3.709 3.727 -1.023 - 2TET H25 75 3.745 3.872 -0.925 - 2TET H26 76 3.373 3.657 -0.775 - 2TET H27 77 3.409 3.501 -0.589 - 2TET H28 78 3.844 3.328 -0.602 - 2TET H29 79 4.083 3.278 -0.568 - 2TET H30 80 4.250 3.462 -0.547 - 2TET H31 81 3.946 3.752 -0.638 - 2TET H32 82 4.318 3.674 -0.580 - 2TET H33 83 4.113 3.775 -0.416 - 2TET H34 84 4.200 3.745 -0.805 - 2TET H35 85 4.303 3.865 -0.717 - 2TET H36 86 4.134 3.882 -0.707 - 2TET H37 87 3.479 3.289 -0.559 - 2TET H38 88 3.470 3.143 -0.363 - 3TET C45 89 4.300 3.867 -0.399 - 3TET O5 90 4.409 3.867 -0.454 - 3TET C46 91 4.283 3.927 -0.264 - 3TET C47 92 4.389 4.000 -0.208 - 3TET C48 93 4.392 4.035 -0.073 - 3TET C49 94 4.277 4.013 0.001 - 3TET C50 95 4.274 4.049 0.145 - 3TET C51 96 4.234 3.961 0.255 - 3TET C52 97 4.231 4.004 0.389 - 3TET C53 98 4.273 4.135 0.411 - 3TET O6 99 4.263 4.175 0.544 - 3TET C54 100 4.321 4.300 0.582 - 3TET C55 101 4.305 4.221 0.312 - 3TET C56 102 4.300 4.183 0.180 - 3TET C57 103 4.206 3.817 0.244 - 3TET C58 104 4.295 3.737 0.166 - 3TET C59 105 4.272 3.603 0.140 - 3TET C60 106 4.151 3.546 0.187 - 3TET C61 107 4.060 3.625 0.261 - 3TET C62 108 4.088 3.761 0.290 - 3TET C63 109 3.929 3.565 0.307 - 3TET N3 110 3.825 3.633 0.225 - 3TET C64 111 3.888 3.600 0.448 - 3TET C65 112 4.165 3.964 -0.057 - 3TET C66 113 4.166 3.915 -0.187 - 3TET H39 114 4.477 4.019 -0.267 - 3TET H40 115 4.478 4.090 -0.037 - 3TET H41 116 4.198 3.947 0.475 - 3TET H42 117 4.254 4.374 0.538 - 3TET H43 118 4.426 4.310 0.553 - 3TET H44 119 4.308 4.302 0.691 - 3TET H45 120 4.334 4.323 0.338 - 3TET H46 121 4.324 4.244 0.094 - 3TET H47 122 4.381 3.787 0.122 - 3TET H48 123 4.344 3.549 0.079 - 3TET H49 124 4.125 3.445 0.164 - 3TET H50 125 4.021 3.827 0.343 - 3TET H51 126 3.927 3.457 0.294 - 3TET H52 127 3.816 3.733 0.232 - 3TET H53 128 3.951 3.539 0.515 - 3TET H54 129 3.785 3.567 0.472 - 3TET H55 130 3.899 3.707 0.464 - 3TET H56 131 4.077 3.953 0.006 - 3TET H57 132 4.077 3.862 -0.222 - 4TET C67 133 3.760 3.580 0.116 - 4TET O7 134 3.748 3.458 0.106 - 4TET C68 135 3.695 3.671 0.023 - 4TET C69 136 3.587 3.625 -0.059 - 4TET C70 137 3.536 3.701 -0.158 - 4TET C71 138 3.585 3.832 -0.187 - 4TET C72 139 3.521 3.909 -0.288 - 4TET C73 140 3.476 4.042 -0.265 - 4TET C74 141 3.415 4.110 -0.375 - 4TET C75 142 3.405 4.052 -0.504 - 4TET O8 143 3.340 4.123 -0.595 - 4TET C76 144 3.413 4.141 -0.723 - 4TET C77 145 3.460 3.924 -0.519 - 4TET C78 146 3.508 3.856 -0.410 - 4TET C79 147 3.477 4.117 -0.136 - 4TET C80 148 3.514 4.253 -0.141 - 4TET C81 149 3.518 4.327 -0.020 - 4TET C82 150 3.491 4.263 0.098 - 4TET C83 151 3.454 4.130 0.103 - 4TET C84 152 3.444 4.055 -0.014 - 4TET C85 153 3.431 4.072 0.246 - 4TET N4 154 3.532 3.964 0.268 - 4TET C86 155 3.286 4.017 0.259 - 4TET C87 156 3.691 3.876 -0.114 - 4TET C88 157 3.742 3.798 -0.008 - 4TET H58 158 3.537 3.529 -0.048 - 4TET H59 159 3.449 3.664 -0.212 - 4TET H60 160 3.368 4.207 -0.359 - 4TET H61 161 3.471 4.056 -0.760 - 4TET H62 162 3.486 4.222 -0.714 - 4TET H63 163 3.340 4.174 -0.798 - 4TET H64 164 3.446 3.879 -0.617 - 4TET H65 165 3.529 3.750 -0.423 - 4TET H66 166 3.545 4.306 -0.231 - 4TET H67 167 3.547 4.432 -0.020 - 4TET H68 168 3.492 4.319 0.191 - 4TET H69 169 3.412 3.951 -0.009 - 4TET H70 170 3.432 4.151 0.321 - 4TET H71 171 3.521 3.882 0.208 - 4TET H72 172 3.223 4.103 0.280 - 4TET H73 173 3.273 3.955 0.348 - 4TET H74 174 3.246 3.971 0.167 - 4TET H75 175 3.736 3.973 -0.137 - 4TET H76 176 3.836 3.837 0.030 - 5CAP C89 177 4.660 3.203 0.606 - 5CAP O9 178 4.576 3.098 0.562 - 5CAP H77 179 4.668 3.204 0.715 - 5CAP H78 180 4.626 3.302 0.572 - 5CAP H79 181 4.756 3.178 0.561 - 6CAP C90 182 3.794 4.315 0.433 - 6CAP C91 183 3.817 4.173 0.384 - 6CAP C92 184 3.893 4.091 0.495 - 6CAP C93 185 3.899 4.181 0.262 - 6CAP O10 186 3.683 4.122 0.363 - 6CAP C94 187 3.656 3.994 0.313 - 6CAP O11 188 3.737 3.900 0.311 - 6CAP H80 189 3.736 4.320 0.526 - 6CAP H81 190 3.742 4.379 0.361 - 6CAP H82 191 3.883 4.374 0.454 - 6CAP H83 192 3.830 4.066 0.580 - 6CAP H84 193 3.970 4.158 0.538 - 6CAP H85 194 3.933 3.997 0.455 - 6CAP H86 195 3.912 4.080 0.220 - 6CAP H87 196 3.841 4.236 0.188 - 6CAP H88 197 4.000 4.222 0.279 - 4.32664 4.32664 4.32664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 273800.0 - 197 - 1TET C1 1 4.283 2.634 -0.104 - 1TET O1 2 4.356 2.541 -0.083 - 1TET C2 3 4.276 2.740 -0.002 - 1TET C3 4 4.207 2.861 -0.032 - 1TET C4 5 4.207 2.960 0.068 - 1TET C5 6 4.267 2.940 0.196 - 1TET C6 7 4.251 3.043 0.299 - 1TET C7 8 4.116 3.084 0.340 - 1TET C8 9 4.108 3.182 0.437 - 1TET C9 10 4.228 3.246 0.485 - 1TET O2 11 4.200 3.350 0.568 - 1TET C10 12 4.314 3.412 0.640 - 1TET C11 13 4.356 3.209 0.443 - 1TET C12 14 4.370 3.105 0.350 - 1TET C13 15 3.992 3.022 0.285 - 1TET C14 16 3.980 2.879 0.268 - 1TET C15 17 3.852 2.823 0.230 - 1TET C16 18 3.742 2.905 0.215 - 1TET C17 19 3.755 3.044 0.228 - 1TET C18 20 3.882 3.102 0.257 - 1TET C19 21 3.632 3.129 0.209 - 1TET N1 22 3.626 3.195 0.082 - 1TET C20 23 3.619 3.236 0.323 - 1TET C21 24 4.333 2.826 0.223 - 1TET C22 25 4.342 2.730 0.120 - 1TET H1 26 4.149 2.870 -0.123 - 1TET H2 27 4.155 3.051 0.043 - 1TET H3 28 4.016 3.212 0.485 - 1TET H4 29 4.378 3.340 0.691 - 1TET H5 30 4.278 3.478 0.720 - 1TET H6 31 4.378 3.472 0.575 - 1TET H7 32 4.449 3.259 0.468 - 1TET H8 33 4.469 3.071 0.323 - 1TET H9 34 4.054 2.806 0.303 - 1TET H10 35 3.842 2.716 0.212 - 1TET H11 36 3.649 2.857 0.190 - 1TET H12 37 3.888 3.210 0.259 - 1TET H13 38 3.550 3.057 0.220 - 1TET H14 39 3.673 3.284 0.075 - 1TET H15 40 3.617 3.185 0.420 - 1TET H16 41 3.520 3.278 0.303 - 1TET H17 42 3.703 3.306 0.320 - 1TET H18 43 4.380 2.814 0.320 - 1TET H19 44 4.399 2.640 0.140 - 2TET C23 45 3.541 3.166 -0.024 - 2TET O3 46 3.462 3.074 -0.009 - 2TET C24 47 3.535 3.248 -0.148 - 2TET C25 48 3.623 3.354 -0.176 - 2TET C26 49 3.616 3.428 -0.292 - 2TET C27 50 3.514 3.404 -0.385 - 2TET C28 51 3.502 3.488 -0.510 - 2TET C29 52 3.610 3.530 -0.592 - 2TET C30 53 3.578 3.612 -0.703 - 2TET C31 54 3.444 3.637 -0.741 - 2TET O4 55 3.425 3.727 -0.844 - 2TET C32 56 3.297 3.723 -0.911 - 2TET C33 57 3.344 3.589 -0.659 - 2TET C34 58 3.368 3.519 -0.545 - 2TET C35 59 3.751 3.487 -0.584 - 2TET C36 60 3.788 3.355 -0.564 - 2TET C37 61 3.919 3.319 -0.548 - 2TET C38 62 4.021 3.407 -0.562 - 2TET C39 63 3.996 3.545 -0.577 - 2TET C40 64 3.859 3.586 -0.589 - 2TET C41 65 4.114 3.642 -0.589 - 2TET N2 66 4.140 3.697 -0.457 - 2TET C42 67 4.082 3.755 -0.692 - 2TET C43 68 3.420 3.306 -0.352 - 2TET C44 69 3.434 3.235 -0.235 - 2TET H20 70 3.709 3.370 -0.111 - 2TET H21 71 3.691 3.502 -0.319 - 2TET H22 72 3.657 3.657 -0.764 - 2TET H23 73 3.257 3.622 -0.915 - 2TET H24 74 3.307 3.762 -1.013 - 2TET H25 75 3.227 3.789 -0.857 - 2TET H26 76 3.239 3.612 -0.678 - 2TET H27 77 3.288 3.493 -0.477 - 2TET H28 78 3.713 3.278 -0.547 - 2TET H29 79 3.939 3.214 -0.529 - 2TET H30 80 4.126 3.378 -0.553 - 2TET H31 81 3.833 3.692 -0.593 - 2TET H32 82 4.198 3.581 -0.622 - 2TET H33 83 4.092 3.645 -0.382 - 2TET H34 84 4.173 3.803 -0.729 - 2TET H35 85 4.020 3.833 -0.648 - 2TET H36 86 4.025 3.720 -0.778 - 2TET H37 87 3.347 3.280 -0.429 - 2TET H38 88 3.360 3.156 -0.220 - 3TET C45 89 4.250 3.775 -0.425 - 3TET O5 90 4.314 3.822 -0.518 - 3TET C46 91 4.270 3.822 -0.283 - 3TET C47 92 4.167 3.808 -0.190 - 3TET C48 93 4.186 3.856 -0.063 - 3TET C49 94 4.300 3.912 -0.021 - 3TET C50 95 4.322 3.963 0.120 - 3TET C51 96 4.281 3.892 0.239 - 3TET C52 97 4.301 3.950 0.369 - 3TET C53 98 4.370 4.076 0.384 - 3TET O6 99 4.396 4.133 0.505 - 3TET C54 100 4.380 4.052 0.620 - 3TET C55 101 4.411 4.140 0.268 - 3TET C56 102 4.389 4.079 0.142 - 3TET C57 103 4.226 3.749 0.233 - 3TET C58 104 4.318 3.647 0.209 - 3TET C59 105 4.276 3.514 0.208 - 3TET C60 106 4.143 3.482 0.249 - 3TET C61 107 4.055 3.586 0.293 - 3TET C62 108 4.099 3.719 0.278 - 3TET C63 109 3.915 3.547 0.339 - 3TET N3 110 3.827 3.631 0.253 - 3TET C64 111 3.897 3.584 0.489 - 3TET C65 112 4.397 3.939 -0.119 - 3TET C66 113 4.385 3.895 -0.248 - 3TET H39 114 4.078 3.753 -0.224 - 3TET H40 115 4.103 3.840 0.004 - 3TET H41 116 4.276 3.888 0.453 - 3TET H42 117 4.412 3.949 0.601 - 3TET H43 118 4.274 4.046 0.645 - 3TET H44 119 4.434 4.090 0.707 - 3TET H45 120 4.463 4.236 0.273 - 3TET H46 121 4.434 4.138 0.063 - 3TET H47 122 4.420 3.680 0.188 - 3TET H48 123 4.341 3.432 0.175 - 3TET H49 124 4.111 3.378 0.253 - 3TET H50 125 4.025 3.797 0.293 - 3TET H51 126 3.881 3.444 0.325 - 3TET H52 127 3.838 3.733 0.262 - 3TET H53 128 3.792 3.574 0.520 - 3TET H54 129 3.932 3.685 0.509 - 3TET H55 130 3.957 3.517 0.550 - 3TET H56 131 4.486 3.988 -0.079 - 3TET H57 132 4.458 3.898 -0.329 - 4TET C67 133 3.770 3.588 0.132 - 4TET O7 134 3.771 3.467 0.110 - 4TET C68 135 3.727 3.681 0.027 - 4TET C69 136 3.609 3.655 -0.043 - 4TET C70 137 3.570 3.738 -0.147 - 4TET C71 138 3.649 3.851 -0.181 - 4TET C72 139 3.596 3.937 -0.290 - 4TET C73 140 3.583 4.078 -0.287 - 4TET C74 141 3.524 4.148 -0.392 - 4TET C75 142 3.483 4.084 -0.510 - 4TET O8 143 3.428 4.168 -0.607 - 4TET C76 144 3.398 4.124 -0.743 - 4TET C77 145 3.511 3.949 -0.523 - 4TET C78 146 3.559 3.879 -0.413 - 4TET C79 147 3.622 4.162 -0.167 - 4TET C80 148 3.698 4.281 -0.172 - 4TET C81 149 3.732 4.358 -0.064 - 4TET C82 150 3.692 4.319 0.062 - 4TET C83 151 3.616 4.204 0.081 - 4TET C84 152 3.589 4.122 -0.035 - 4TET C85 153 3.572 4.159 0.216 - 4TET N4 154 3.632 4.032 0.246 - 4TET C86 155 3.419 4.154 0.222 - 4TET C87 156 3.766 3.881 -0.108 - 4TET C88 157 3.806 3.799 -0.003 - 4TET H58 158 3.551 3.571 -0.008 - 4TET H59 159 3.480 3.704 -0.198 - 4TET H60 160 3.507 4.255 -0.386 - 4TET H61 161 3.490 4.101 -0.797 - 4TET H62 162 3.345 4.205 -0.793 - 4TET H63 163 3.333 4.037 -0.746 - 4TET H64 164 3.492 3.893 -0.613 - 4TET H65 165 3.573 3.772 -0.423 - 4TET H66 166 3.743 4.309 -0.267 - 4TET H67 167 3.794 4.446 -0.079 - 4TET H68 168 3.726 4.376 0.149 - 4TET H69 169 3.529 4.034 -0.015 - 4TET H70 170 3.605 4.235 0.288 - 4TET H71 171 3.640 3.979 0.160 - 4TET H72 172 3.389 4.084 0.143 - 4TET H73 173 3.379 4.254 0.206 - 4TET H74 174 3.380 4.124 0.320 - 4TET H75 175 3.832 3.964 -0.132 - 4TET H76 176 3.897 3.826 0.049 - 5CAP C89 177 4.184 2.531 -0.298 - 5CAP O9 178 4.212 2.650 -0.215 - 5CAP H77 179 4.170 2.556 -0.404 - 5CAP H78 180 4.090 2.490 -0.261 - 5CAP H79 181 4.264 2.457 -0.298 - 6CAP C90 182 4.000 4.076 0.505 - 6CAP C91 183 3.924 4.174 0.415 - 6CAP C92 184 3.989 4.185 0.272 - 6CAP C93 185 3.919 4.311 0.476 - 6CAP O10 186 3.784 4.132 0.398 - 6CAP C94 187 3.757 4.033 0.308 - 6CAP O11 188 3.824 3.933 0.273 - 6CAP H80 189 4.107 4.103 0.512 - 6CAP H81 190 3.989 3.971 0.474 - 6CAP H82 191 3.974 4.075 0.611 - 6CAP H83 192 3.945 4.264 0.210 - 6CAP H84 193 3.994 4.087 0.223 - 6CAP H85 194 4.093 4.208 0.288 - 6CAP H86 195 3.843 4.375 0.431 - 6CAP H87 196 3.905 4.301 0.584 - 6CAP H88 197 4.013 4.365 0.459 - 4.33357 4.33357 4.33357 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274200.0 - 197 - 1TET C1 1 4.238 2.938 0.806 - 1TET O1 2 4.145 2.969 0.881 - 1TET C2 3 4.211 2.870 0.674 - 1TET C3 4 4.317 2.813 0.595 - 1TET C4 5 4.289 2.747 0.480 - 1TET C5 6 4.162 2.737 0.431 - 1TET C6 7 4.123 2.660 0.306 - 1TET C7 8 4.074 2.722 0.186 - 1TET C8 9 4.048 2.640 0.081 - 1TET C9 10 4.065 2.500 0.085 - 1TET O2 11 4.040 2.418 -0.018 - 1TET C10 12 3.990 2.474 -0.144 - 1TET C11 13 4.127 2.444 0.194 - 1TET C12 14 4.152 2.519 0.308 - 1TET C13 15 4.051 2.873 0.177 - 1TET C14 16 4.156 2.955 0.205 - 1TET C15 17 4.133 3.092 0.197 - 1TET C16 18 4.010 3.142 0.163 - 1TET C17 19 3.900 3.059 0.145 - 1TET C18 20 3.923 2.921 0.158 - 1TET C19 21 3.762 3.117 0.137 - 1TET N1 22 3.753 3.197 0.015 - 1TET C20 23 3.722 3.213 0.255 - 1TET C21 24 4.059 2.808 0.501 - 1TET C22 25 4.084 2.867 0.621 - 1TET H1 26 4.420 2.832 0.623 - 1TET H2 27 4.374 2.709 0.425 - 1TET H3 28 4.020 2.690 -0.011 - 1TET H4 29 4.065 2.541 -0.186 - 1TET H5 30 3.894 2.525 -0.126 - 1TET H6 31 3.961 2.398 -0.216 - 1TET H7 32 4.139 2.336 0.191 - 1TET H8 33 4.177 2.467 0.401 - 1TET H9 34 4.256 2.922 0.231 - 1TET H10 35 4.218 3.156 0.219 - 1TET H11 36 3.997 3.248 0.177 - 1TET H12 37 3.842 2.850 0.148 - 1TET H13 38 3.690 3.035 0.132 - 1TET H14 39 3.785 3.293 0.013 - 1TET H15 40 3.724 3.162 0.352 - 1TET H16 41 3.622 3.251 0.232 - 1TET H17 42 3.785 3.302 0.257 - 1TET H18 43 3.959 2.808 0.460 - 1TET H19 44 4.007 2.920 0.678 - 2TET C23 45 3.681 3.158 -0.101 - 2TET O3 46 3.627 3.049 -0.099 - 2TET C24 47 3.663 3.247 -0.215 - 2TET C25 48 3.738 3.369 -0.228 - 2TET C26 49 3.717 3.453 -0.338 - 2TET C27 50 3.635 3.420 -0.443 - 2TET C28 51 3.620 3.513 -0.558 - 2TET C29 52 3.723 3.572 -0.635 - 2TET C30 53 3.688 3.664 -0.736 - 2TET C31 54 3.558 3.699 -0.769 - 2TET O4 55 3.520 3.789 -0.866 - 2TET C32 56 3.615 3.830 -0.967 - 2TET C33 57 3.456 3.634 -0.697 - 2TET C34 58 3.485 3.545 -0.595 - 2TET C35 59 3.872 3.536 -0.614 - 2TET C36 60 3.912 3.403 -0.593 - 2TET C37 61 4.043 3.372 -0.580 - 2TET C38 62 4.142 3.468 -0.593 - 2TET C39 63 4.106 3.604 -0.618 - 2TET C40 64 3.972 3.644 -0.622 - 2TET C41 65 4.223 3.704 -0.639 - 2TET N2 66 4.207 3.797 -0.525 - 2TET C42 67 4.212 3.776 -0.772 - 2TET C43 68 3.569 3.298 -0.437 - 2TET C44 69 3.581 3.213 -0.327 - 2TET H20 70 3.817 3.389 -0.156 - 2TET H21 71 3.763 3.550 -0.335 - 2TET H22 72 3.773 3.707 -0.788 - 2TET H23 73 3.674 3.913 -0.928 - 2TET H24 74 3.559 3.864 -1.055 - 2TET H25 75 3.683 3.748 -0.993 - 2TET H26 76 3.352 3.660 -0.719 - 2TET H27 77 3.403 3.492 -0.548 - 2TET H28 78 3.843 3.320 -0.598 - 2TET H29 79 4.081 3.271 -0.580 - 2TET H30 80 4.249 3.447 -0.595 - 2TET H31 81 3.944 3.745 -0.647 - 2TET H32 82 4.316 3.647 -0.627 - 2TET H33 83 4.152 3.762 -0.447 - 2TET H34 84 4.129 3.846 -0.782 - 2TET H35 85 4.210 3.707 -0.858 - 2TET H36 86 4.302 3.834 -0.795 - 2TET H37 87 3.503 3.277 -0.520 - 2TET H38 88 3.528 3.118 -0.329 - 3TET C45 89 4.301 3.896 -0.495 - 3TET O5 90 4.400 3.901 -0.565 - 3TET C46 91 4.302 3.960 -0.362 - 3TET C47 92 4.421 4.014 -0.301 - 3TET C48 93 4.422 4.056 -0.170 - 3TET C49 94 4.306 4.059 -0.099 - 3TET C50 95 4.297 4.109 0.044 - 3TET C51 96 4.279 4.032 0.156 - 3TET C52 97 4.284 4.095 0.284 - 3TET C53 98 4.286 4.235 0.304 - 3TET O6 99 4.277 4.276 0.432 - 3TET C54 100 4.294 4.416 0.456 - 3TET C55 101 4.294 4.313 0.187 - 3TET C56 102 4.300 4.248 0.061 - 3TET C57 103 4.261 3.887 0.152 - 3TET C58 104 4.376 3.811 0.121 - 3TET C59 105 4.362 3.667 0.109 - 3TET C60 106 4.239 3.607 0.141 - 3TET C61 107 4.126 3.681 0.183 - 3TET C62 108 4.135 3.820 0.184 - 3TET C63 109 3.993 3.610 0.207 - 3TET N3 110 3.890 3.679 0.138 - 3TET C64 111 3.954 3.600 0.352 - 3TET C65 112 4.189 4.005 -0.153 - 3TET C66 113 4.191 3.959 -0.279 - 3TET H39 114 4.513 4.009 -0.359 - 3TET H40 115 4.518 4.080 -0.125 - 3TET H41 116 4.280 4.028 0.369 - 3TET H42 117 4.299 4.432 0.564 - 3TET H43 118 4.211 4.475 0.417 - 3TET H44 119 4.393 4.443 0.417 - 3TET H45 120 4.302 4.421 0.188 - 3TET H46 121 4.294 4.307 -0.029 - 3TET H47 122 4.466 3.863 0.094 - 3TET H48 123 4.440 3.600 0.078 - 3TET H49 124 4.229 3.499 0.141 - 3TET H50 125 4.058 3.889 0.217 - 3TET H51 126 3.999 3.508 0.170 - 3TET H52 127 3.873 3.777 0.161 - 3TET H53 128 4.027 3.548 0.413 - 3TET H54 129 3.860 3.544 0.363 - 3TET H55 130 3.951 3.704 0.387 - 3TET H56 131 4.100 4.000 -0.092 - 3TET H57 132 4.095 3.929 -0.319 - 4TET C67 133 3.800 3.630 0.045 - 4TET O7 134 3.777 3.511 0.049 - 4TET C68 135 3.736 3.720 -0.045 - 4TET C69 136 3.616 3.680 -0.111 - 4TET C70 137 3.556 3.765 -0.197 - 4TET C71 138 3.607 3.890 -0.226 - 4TET C72 139 3.544 3.977 -0.326 - 4TET C73 140 3.498 4.109 -0.307 - 4TET C74 141 3.438 4.171 -0.418 - 4TET C75 142 3.421 4.110 -0.538 - 4TET O8 143 3.350 4.166 -0.643 - 4TET C76 144 3.342 4.312 -0.646 - 4TET C77 145 3.464 3.981 -0.556 - 4TET C78 146 3.517 3.915 -0.445 - 4TET C79 147 3.507 4.188 -0.181 - 4TET C80 148 3.544 4.324 -0.172 - 4TET C81 149 3.548 4.387 -0.048 - 4TET C82 150 3.531 4.316 0.065 - 4TET C83 151 3.497 4.184 0.063 - 4TET C84 152 3.479 4.122 -0.060 - 4TET C85 153 3.476 4.111 0.194 - 4TET N4 154 3.570 4.000 0.189 - 4TET C86 155 3.335 4.055 0.191 - 4TET C87 156 3.727 3.926 -0.159 - 4TET C88 157 3.793 3.841 -0.077 - 4TET H58 158 3.577 3.583 -0.083 - 4TET H59 159 3.464 3.733 -0.245 - 4TET H60 160 3.405 4.273 -0.400 - 4TET H61 161 3.440 4.360 -0.629 - 4TET H62 162 3.273 4.349 -0.570 - 4TET H63 163 3.301 4.338 -0.743 - 4TET H64 164 3.443 3.921 -0.644 - 4TET H65 165 3.546 3.813 -0.463 - 4TET H66 166 3.571 4.379 -0.262 - 4TET H67 167 3.567 4.494 -0.043 - 4TET H68 168 3.535 4.368 0.160 - 4TET H69 169 3.446 4.018 -0.058 - 4TET H70 170 3.491 4.184 0.273 - 4TET H71 171 3.606 3.972 0.098 - 4TET H72 172 3.263 4.130 0.156 - 4TET H73 173 3.311 4.024 0.293 - 4TET H74 174 3.330 3.966 0.126 - 4TET H75 175 3.774 4.023 -0.178 - 4TET H76 176 3.887 3.875 -0.033 - 5CAP C89 177 4.406 3.049 0.937 - 5CAP O9 178 4.370 2.961 0.830 - 5CAP H77 179 4.318 3.085 0.988 - 5CAP H78 180 4.466 3.137 0.908 - 5CAP H79 181 4.470 2.995 1.006 - 6CAP C90 182 3.661 4.084 0.643 - 6CAP C91 183 3.713 3.988 0.528 - 6CAP C92 184 3.694 3.843 0.577 - 6CAP C93 185 3.863 4.015 0.507 - 6CAP O10 186 3.628 4.012 0.411 - 6CAP C94 187 3.651 3.962 0.292 - 6CAP O11 188 3.741 3.885 0.256 - 6CAP H80 189 3.670 4.189 0.615 - 6CAP H81 190 3.719 4.072 0.735 - 6CAP H82 191 3.555 4.072 0.669 - 6CAP H83 192 3.736 3.774 0.503 - 6CAP H84 193 3.587 3.817 0.580 - 6CAP H85 194 3.736 3.840 0.679 - 6CAP H86 195 3.877 4.115 0.466 - 6CAP H87 196 3.915 4.013 0.603 - 6CAP H88 197 3.916 3.940 0.447 - 4.32400 4.32400 4.32400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 275600.0 - 197 - 1TET C1 1 4.452 2.769 0.594 - 1TET O1 2 4.419 2.842 0.693 - 1TET C2 3 4.336 2.746 0.503 - 1TET C3 4 4.354 2.652 0.400 - 1TET C4 5 4.244 2.625 0.316 - 1TET C5 6 4.118 2.687 0.333 - 1TET C6 7 4.005 2.650 0.240 - 1TET C7 8 3.928 2.747 0.171 - 1TET C8 9 3.823 2.697 0.089 - 1TET C9 10 3.795 2.556 0.082 - 1TET O2 11 3.688 2.506 0.021 - 1TET C10 12 3.589 2.592 -0.029 - 1TET C11 13 3.875 2.471 0.153 - 1TET C12 14 3.979 2.513 0.231 - 1TET C13 15 3.956 2.890 0.167 - 1TET C14 16 4.090 2.944 0.172 - 1TET C15 17 4.112 3.084 0.159 - 1TET C16 18 4.004 3.174 0.165 - 1TET C17 19 3.871 3.123 0.167 - 1TET C18 20 3.850 2.981 0.168 - 1TET C19 21 3.753 3.209 0.162 - 1TET N1 22 3.765 3.282 0.029 - 1TET C20 23 3.761 3.313 0.276 - 1TET C21 24 4.110 2.796 0.420 - 1TET C22 25 4.216 2.824 0.507 - 1TET H1 26 4.441 2.587 0.393 - 1TET H2 27 4.252 2.541 0.248 - 1TET H3 28 3.772 2.776 0.034 - 1TET H4 29 3.629 2.668 -0.097 - 1TET H5 30 3.533 2.645 0.050 - 1TET H6 31 3.521 2.527 -0.086 - 1TET H7 32 3.847 2.367 0.135 - 1TET H8 33 4.031 2.434 0.284 - 1TET H9 34 4.177 2.879 0.172 - 1TET H10 35 4.210 3.131 0.147 - 1TET H11 36 4.025 3.279 0.150 - 1TET H12 37 3.747 2.946 0.157 - 1TET H13 38 3.655 3.161 0.171 - 1TET H14 39 3.825 3.365 0.035 - 1TET H15 40 3.683 3.385 0.247 - 1TET H16 41 3.857 3.364 0.276 - 1TET H17 42 3.743 3.274 0.376 - 1TET H18 43 4.013 2.844 0.429 - 1TET H19 44 4.203 2.900 0.583 - 2TET C23 45 3.691 3.260 -0.084 - 2TET O3 46 3.619 3.160 -0.083 - 2TET C24 47 3.697 3.334 -0.205 - 2TET C25 48 3.785 3.440 -0.237 - 2TET C26 49 3.785 3.510 -0.361 - 2TET C27 50 3.696 3.477 -0.462 - 2TET C28 51 3.702 3.540 -0.602 - 2TET C29 52 3.822 3.577 -0.668 - 2TET C30 53 3.818 3.659 -0.785 - 2TET C31 54 3.704 3.694 -0.842 - 2TET O4 55 3.701 3.771 -0.959 - 2TET C32 56 3.590 3.736 -1.047 - 2TET C33 57 3.586 3.653 -0.778 - 2TET C34 58 3.584 3.582 -0.659 - 2TET C35 59 3.953 3.521 -0.633 - 2TET C36 60 3.980 3.389 -0.597 - 2TET C37 61 4.111 3.349 -0.565 - 2TET C38 62 4.216 3.435 -0.574 - 2TET C39 63 4.193 3.572 -0.607 - 2TET C40 64 4.058 3.612 -0.626 - 2TET C41 65 4.310 3.669 -0.611 - 2TET N2 66 4.301 3.753 -0.494 - 2TET C42 67 4.306 3.760 -0.735 - 2TET C43 68 3.607 3.368 -0.433 - 2TET C44 69 3.612 3.304 -0.308 - 2TET H20 70 3.859 3.470 -0.164 - 2TET H21 71 3.848 3.597 -0.377 - 2TET H22 72 3.911 3.685 -0.833 - 2TET H23 73 3.621 3.770 -1.147 - 2TET H24 74 3.499 3.790 -1.023 - 2TET H25 75 3.574 3.628 -1.049 - 2TET H26 76 3.487 3.670 -0.821 - 2TET H27 77 3.494 3.548 -0.610 - 2TET H28 78 3.901 3.314 -0.600 - 2TET H29 79 4.124 3.243 -0.547 - 2TET H30 80 4.320 3.406 -0.568 - 2TET H31 81 4.040 3.718 -0.642 - 2TET H32 82 4.402 3.608 -0.615 - 2TET H33 83 4.204 3.773 -0.472 - 2TET H34 84 4.388 3.833 -0.735 - 2TET H35 85 4.214 3.819 -0.746 - 2TET H36 86 4.314 3.694 -0.822 - 2TET H37 87 3.544 3.323 -0.508 - 2TET H38 88 3.536 3.227 -0.301 - 3TET C45 89 4.401 3.840 -0.447 - 3TET O5 90 4.508 3.849 -0.503 - 3TET C46 91 4.386 3.914 -0.317 - 3TET C47 92 4.486 4.004 -0.267 - 3TET C48 93 4.464 4.082 -0.153 - 3TET C49 94 4.337 4.071 -0.086 - 3TET C50 95 4.322 4.150 0.040 - 3TET C51 96 4.290 4.090 0.160 - 3TET C52 97 4.271 4.173 0.277 - 3TET C53 98 4.283 4.310 0.269 - 3TET O6 99 4.262 4.387 0.382 - 3TET C54 100 4.194 4.517 0.370 - 3TET C55 101 4.335 4.366 0.150 - 3TET C56 102 4.347 4.289 0.032 - 3TET C57 103 4.271 3.942 0.174 - 3TET C58 104 4.375 3.855 0.144 - 3TET C59 105 4.361 3.714 0.162 - 3TET C60 106 4.241 3.661 0.217 - 3TET C61 107 4.135 3.750 0.241 - 3TET C62 108 4.153 3.886 0.224 - 3TET C63 109 4.006 3.692 0.303 - 3TET N3 110 3.896 3.728 0.225 - 3TET C64 111 3.991 3.735 0.449 - 3TET C65 112 4.244 3.977 -0.131 - 3TET C66 113 4.261 3.908 -0.246 - 3TET H39 114 4.577 4.030 -0.319 - 3TET H40 115 4.535 4.159 -0.124 - 3TET H41 116 4.243 4.137 0.376 - 3TET H42 117 4.160 4.548 0.469 - 3TET H43 118 4.103 4.520 0.309 - 3TET H44 119 4.260 4.595 0.333 - 3TET H45 120 4.354 4.474 0.151 - 3TET H46 121 4.381 4.338 -0.059 - 3TET H47 122 4.472 3.894 0.117 - 3TET H48 123 4.443 3.648 0.138 - 3TET H49 124 4.226 3.556 0.240 - 3TET H50 125 4.075 3.958 0.249 - 3TET H51 126 4.014 3.583 0.301 - 3TET H52 127 3.856 3.821 0.241 - 3TET H53 128 3.901 3.699 0.500 - 3TET H54 129 3.988 3.843 0.460 - 3TET H55 130 4.068 3.698 0.517 - 3TET H56 131 4.156 3.970 -0.068 - 3TET H57 132 4.185 3.839 -0.283 - 4TET C67 133 3.858 3.651 0.115 - 4TET O7 134 3.920 3.552 0.082 - 4TET C68 135 3.758 3.706 0.023 - 4TET C69 136 3.640 3.642 -0.004 - 4TET C70 137 3.546 3.705 -0.090 - 4TET C71 138 3.576 3.826 -0.157 - 4TET C72 139 3.487 3.878 -0.256 - 4TET C73 140 3.450 4.011 -0.268 - 4TET C74 141 3.378 4.056 -0.378 - 4TET C75 142 3.321 3.973 -0.476 - 4TET O8 143 3.257 4.031 -0.584 - 4TET C76 144 3.159 3.945 -0.652 - 4TET C77 145 3.352 3.840 -0.463 - 4TET C78 146 3.434 3.792 -0.356 - 4TET C79 147 3.479 4.116 -0.165 - 4TET C80 148 3.519 4.243 -0.206 - 4TET C81 149 3.544 4.345 -0.110 - 4TET C82 150 3.536 4.321 0.030 - 4TET C83 151 3.505 4.185 0.068 - 4TET C84 152 3.475 4.094 -0.028 - 4TET C85 153 3.493 4.143 0.208 - 4TET N4 154 3.594 4.042 0.236 - 4TET C86 155 3.362 4.084 0.248 - 4TET C87 156 3.698 3.887 -0.126 - 4TET C88 157 3.789 3.829 -0.043 - 4TET H58 158 3.603 3.550 0.041 - 4TET H59 159 3.446 3.663 -0.101 - 4TET H60 160 3.350 4.158 -0.392 - 4TET H61 161 3.099 3.891 -0.578 - 4TET H62 162 3.209 3.869 -0.713 - 4TET H63 163 3.096 4.007 -0.713 - 4TET H64 164 3.311 3.763 -0.528 - 4TET H65 165 3.457 3.687 -0.359 - 4TET H66 166 3.524 4.266 -0.312 - 4TET H67 167 3.575 4.444 -0.139 - 4TET H68 168 3.558 4.397 0.105 - 4TET H69 169 3.443 3.995 0.006 - 4TET H70 170 3.511 4.229 0.272 - 4TET H71 171 3.648 4.004 0.159 - 4TET H72 172 3.360 4.038 0.347 - 4TET H73 173 3.321 4.010 0.179 - 4TET H74 174 3.289 4.166 0.252 - 4TET H75 175 3.719 3.988 -0.158 - 4TET H76 176 3.883 3.881 -0.029 - 5CAP C89 177 4.674 2.731 0.686 - 5CAP O9 178 4.571 2.710 0.582 - 5CAP H77 179 4.769 2.682 0.665 - 5CAP H78 180 4.626 2.678 0.769 - 5CAP H79 181 4.685 2.836 0.716 - 6CAP C90 182 3.611 4.197 0.666 - 6CAP C91 183 3.699 4.104 0.579 - 6CAP C92 184 3.707 3.965 0.648 - 6CAP C93 185 3.839 4.169 0.552 - 6CAP O10 186 3.612 4.096 0.462 - 6CAP C94 187 3.655 4.032 0.354 - 6CAP O11 188 3.742 3.945 0.346 - 6CAP H80 189 3.599 4.300 0.632 - 6CAP H81 190 3.648 4.198 0.769 - 6CAP H82 191 3.509 4.160 0.675 - 6CAP H83 192 3.744 3.976 0.749 - 6CAP H84 193 3.775 3.898 0.595 - 6CAP H85 194 3.611 3.912 0.656 - 6CAP H86 195 3.907 4.096 0.507 - 6CAP H87 196 3.837 4.245 0.474 - 6CAP H88 197 3.872 4.212 0.646 - 4.32678 4.32678 4.32678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276400.0 - 197 - 1TET C1 1 3.841 2.834 0.716 - 1TET O1 2 3.728 2.786 0.742 - 1TET C2 3 3.903 2.784 0.588 - 1TET C3 4 3.835 2.705 0.498 - 1TET C4 5 3.888 2.670 0.371 - 1TET C5 6 4.020 2.697 0.342 - 1TET C6 7 4.075 2.646 0.220 - 1TET C7 8 4.122 2.725 0.118 - 1TET C8 9 4.172 2.666 0.003 - 1TET C9 10 4.170 2.531 -0.017 - 1TET O2 11 4.217 2.488 -0.141 - 1TET C10 12 4.234 2.349 -0.166 - 1TET C11 13 4.112 2.449 0.078 - 1TET C12 14 4.071 2.510 0.202 - 1TET C13 15 4.124 2.871 0.124 - 1TET C14 16 4.244 2.940 0.110 - 1TET C15 17 4.246 3.080 0.111 - 1TET C16 18 4.128 3.156 0.119 - 1TET C17 19 4.006 3.087 0.143 - 1TET C18 20 4.007 2.942 0.144 - 1TET C19 21 3.877 3.164 0.166 - 1TET N1 22 3.853 3.252 0.049 - 1TET C20 23 3.891 3.253 0.296 - 1TET C21 24 4.087 2.783 0.431 - 1TET C22 25 4.032 2.836 0.547 - 1TET H1 26 3.735 2.669 0.520 - 1TET H2 27 3.823 2.616 0.303 - 1TET H3 28 4.213 2.730 -0.076 - 1TET H4 29 4.283 2.286 -0.092 - 1TET H5 30 4.283 2.332 -0.263 - 1TET H6 31 4.137 2.304 -0.184 - 1TET H7 32 4.093 2.343 0.067 - 1TET H8 33 4.020 2.449 0.277 - 1TET H9 34 4.344 2.899 0.101 - 1TET H10 35 4.346 3.120 0.094 - 1TET H11 36 4.135 3.261 0.095 - 1TET H12 37 3.907 2.898 0.140 - 1TET H13 38 3.789 3.101 0.187 - 1TET H14 39 3.862 3.354 0.061 - 1TET H15 40 3.904 3.198 0.390 - 1TET H16 41 3.798 3.307 0.311 - 1TET H17 42 3.975 3.323 0.289 - 1TET H18 43 4.190 2.796 0.401 - 1TET H19 44 4.095 2.899 0.609 - 2TET C23 45 3.784 3.212 -0.067 - 2TET O3 46 3.754 3.093 -0.067 - 2TET C24 47 3.769 3.295 -0.186 - 2TET C25 48 3.661 3.270 -0.265 - 2TET C26 49 3.655 3.338 -0.388 - 2TET C27 50 3.740 3.448 -0.416 - 2TET C28 51 3.715 3.533 -0.533 - 2TET C29 52 3.808 3.566 -0.634 - 2TET C30 53 3.770 3.646 -0.739 - 2TET C31 54 3.639 3.689 -0.757 - 2TET O4 55 3.615 3.763 -0.867 - 2TET C32 56 3.508 3.854 -0.867 - 2TET C33 57 3.544 3.651 -0.661 - 2TET C34 58 3.581 3.575 -0.549 - 2TET C35 59 3.946 3.521 -0.633 - 2TET C36 60 3.977 3.386 -0.615 - 2TET C37 61 4.110 3.348 -0.625 - 2TET C38 62 4.215 3.438 -0.641 - 2TET C39 63 4.184 3.573 -0.664 - 2TET C40 64 4.051 3.613 -0.653 - 2TET C41 65 4.299 3.680 -0.673 - 2TET N2 66 4.286 3.769 -0.562 - 2TET C42 67 4.289 3.758 -0.802 - 2TET C43 68 3.840 3.477 -0.324 - 2TET C44 69 3.859 3.398 -0.205 - 2TET H20 70 3.595 3.187 -0.242 - 2TET H21 71 3.582 3.303 -0.459 - 2TET H22 72 3.841 3.665 -0.819 - 2TET H23 73 3.414 3.803 -0.891 - 2TET H24 74 3.524 3.928 -0.946 - 2TET H25 75 3.494 3.903 -0.770 - 2TET H26 76 3.439 3.675 -0.664 - 2TET H27 77 3.508 3.538 -0.478 - 2TET H28 78 3.901 3.311 -0.593 - 2TET H29 79 4.136 3.243 -0.614 - 2TET H30 80 4.314 3.393 -0.651 - 2TET H31 81 4.024 3.718 -0.656 - 2TET H32 82 4.393 3.622 -0.670 - 2TET H33 83 4.198 3.804 -0.527 - 2TET H34 84 4.290 3.685 -0.882 - 2TET H35 85 4.374 3.826 -0.813 - 2TET H36 86 4.200 3.818 -0.821 - 2TET H37 87 3.909 3.557 -0.344 - 2TET H38 88 3.931 3.418 -0.126 - 3TET C45 89 4.391 3.843 -0.509 - 3TET O5 90 4.504 3.835 -0.558 - 3TET C46 91 4.372 3.918 -0.384 - 3TET C47 92 4.246 3.940 -0.329 - 3TET C48 93 4.240 4.011 -0.207 - 3TET C49 94 4.350 4.065 -0.144 - 3TET C50 95 4.343 4.133 -0.010 - 3TET C51 96 4.305 4.066 0.110 - 3TET C52 97 4.307 4.142 0.231 - 3TET C53 98 4.328 4.281 0.233 - 3TET O6 99 4.316 4.341 0.355 - 3TET C54 100 4.433 4.424 0.388 - 3TET C55 101 4.357 4.340 0.111 - 3TET C56 102 4.373 4.268 -0.006 - 3TET C57 103 4.276 3.920 0.117 - 3TET C58 104 4.354 3.828 0.045 - 3TET C59 105 4.314 3.693 0.040 - 3TET C60 106 4.204 3.647 0.109 - 3TET C61 107 4.125 3.736 0.179 - 3TET C62 108 4.162 3.873 0.187 - 3TET C63 109 4.015 3.683 0.264 - 3TET N3 110 3.900 3.732 0.194 - 3TET C64 111 4.010 3.731 0.409 - 3TET C65 112 4.472 4.046 -0.203 - 3TET C66 113 4.483 3.978 -0.322 - 3TET H39 114 4.149 3.909 -0.369 - 3TET H40 115 4.142 4.025 -0.163 - 3TET H41 116 4.294 4.087 0.324 - 3TET H42 117 4.450 4.407 0.495 - 3TET H43 118 4.406 4.529 0.372 - 3TET H44 119 4.518 4.392 0.327 - 3TET H45 120 4.371 4.446 0.099 - 3TET H46 121 4.405 4.320 -0.097 - 3TET H47 122 4.440 3.859 -0.015 - 3TET H48 123 4.374 3.618 -0.013 - 3TET H49 124 4.187 3.539 0.113 - 3TET H50 125 4.099 3.944 0.238 - 3TET H51 126 4.011 3.573 0.262 - 3TET H52 127 3.896 3.834 0.191 - 3TET H53 128 4.088 3.673 0.459 - 3TET H54 129 3.916 3.712 0.460 - 3TET H55 130 4.047 3.834 0.418 - 3TET H56 131 4.562 4.087 -0.158 - 3TET H57 132 4.581 3.967 -0.369 - 4TET C67 133 3.822 3.659 0.110 - 4TET O7 134 3.840 3.537 0.110 - 4TET C68 135 3.743 3.729 0.005 - 4TET C69 136 3.648 3.654 -0.070 - 4TET C70 137 3.563 3.718 -0.153 - 4TET C71 138 3.558 3.864 -0.160 - 4TET C72 139 3.461 3.932 -0.251 - 4TET C73 140 3.391 4.051 -0.212 - 4TET C74 141 3.301 4.105 -0.313 - 4TET C75 142 3.270 4.039 -0.431 - 4TET O8 143 3.185 4.093 -0.521 - 4TET C76 144 3.101 3.999 -0.600 - 4TET C77 145 3.334 3.918 -0.462 - 4TET C78 146 3.434 3.870 -0.370 - 4TET C79 147 3.400 4.118 -0.074 - 4TET C80 148 3.388 4.258 -0.072 - 4TET C81 149 3.393 4.324 0.054 - 4TET C82 150 3.412 4.250 0.169 - 4TET C83 151 3.426 4.113 0.168 - 4TET C84 152 3.410 4.049 0.046 - 4TET C85 153 3.443 4.037 0.297 - 4TET N4 154 3.578 3.979 0.297 - 4TET C86 155 3.326 3.949 0.322 - 4TET C87 156 3.654 3.939 -0.092 - 4TET C88 157 3.742 3.873 -0.007 - 4TET H58 158 3.640 3.547 -0.075 - 4TET H59 159 3.490 3.654 -0.204 - 4TET H60 160 3.236 4.180 -0.270 - 4TET H61 161 3.156 3.953 -0.683 - 4TET H62 162 3.010 4.045 -0.635 - 4TET H63 163 3.078 3.913 -0.534 - 4TET H64 164 3.319 3.856 -0.551 - 4TET H65 165 3.499 3.787 -0.397 - 4TET H66 166 3.381 4.319 -0.161 - 4TET H67 167 3.386 4.433 0.064 - 4TET H68 168 3.423 4.294 0.267 - 4TET H69 169 3.417 3.941 0.033 - 4TET H70 170 3.443 4.108 0.380 - 4TET H71 171 3.589 3.879 0.276 - 4TET H72 172 3.343 3.905 0.421 - 4TET H73 173 3.341 3.869 0.248 - 4TET H74 174 3.228 3.997 0.311 - 4TET H75 175 3.661 4.047 -0.099 - 4TET H76 176 3.814 3.932 0.046 - 5CAP C89 177 3.842 2.989 0.897 - 5CAP O9 178 3.911 2.927 0.788 - 5CAP H77 179 3.891 3.085 0.920 - 5CAP H78 180 3.842 2.923 0.985 - 5CAP H79 181 3.742 3.013 0.861 - 6CAP C90 182 3.827 4.085 0.598 - 6CAP C91 183 3.784 4.198 0.500 - 6CAP C92 184 3.908 4.244 0.427 - 6CAP C93 185 3.729 4.318 0.580 - 6CAP O10 186 3.676 4.148 0.417 - 6CAP C94 187 3.694 4.034 0.345 - 6CAP O11 188 3.797 3.986 0.303 - 6CAP H80 189 3.891 4.009 0.553 - 6CAP H81 190 3.741 4.032 0.641 - 6CAP H82 191 3.886 4.122 0.683 - 6CAP H83 192 3.977 4.279 0.504 - 6CAP H84 193 3.890 4.326 0.357 - 6CAP H85 194 3.948 4.160 0.368 - 6CAP H86 195 3.797 4.343 0.662 - 6CAP H87 196 3.717 4.400 0.509 - 6CAP H88 197 3.631 4.289 0.620 - 4.33151 4.33151 4.33151 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 277000.0 - 197 - 1TET C1 1 3.810 2.889 0.700 - 1TET O1 2 3.735 2.812 0.761 - 1TET C2 3 3.887 2.831 0.582 - 1TET C3 4 3.850 2.710 0.517 - 1TET C4 5 3.918 2.657 0.412 - 1TET C5 6 4.037 2.713 0.368 - 1TET C6 7 4.119 2.652 0.257 - 1TET C7 8 4.176 2.718 0.148 - 1TET C8 9 4.247 2.644 0.052 - 1TET C9 10 4.259 2.503 0.058 - 1TET O2 11 4.334 2.440 -0.041 - 1TET C10 12 4.348 2.298 -0.039 - 1TET C11 13 4.211 2.440 0.166 - 1TET C12 14 4.138 2.515 0.264 - 1TET C13 15 4.158 2.863 0.127 - 1TET C14 16 4.261 2.946 0.092 - 1TET C15 17 4.252 3.076 0.062 - 1TET C16 18 4.127 3.137 0.077 - 1TET C17 19 4.016 3.060 0.118 - 1TET C18 20 4.028 2.922 0.135 - 1TET C19 21 3.881 3.123 0.136 - 1TET N1 22 3.854 3.206 0.017 - 1TET C20 23 3.875 3.213 0.262 - 1TET C21 24 4.070 2.836 0.424 - 1TET C22 25 4.000 2.891 0.532 - 1TET H1 26 3.762 2.658 0.554 - 1TET H2 27 3.885 2.563 0.367 - 1TET H3 28 4.279 2.697 -0.036 - 1TET H4 29 4.427 2.265 0.031 - 1TET H5 30 4.372 2.254 -0.136 - 1TET H6 31 4.250 2.257 -0.010 - 1TET H7 32 4.229 2.336 0.188 - 1TET H8 33 4.086 2.468 0.346 - 1TET H9 34 4.364 2.910 0.083 - 1TET H10 35 4.344 3.121 0.026 - 1TET H11 36 4.114 3.243 0.055 - 1TET H12 37 3.943 2.861 0.161 - 1TET H13 38 3.806 3.043 0.144 - 1TET H14 39 3.839 3.306 0.031 - 1TET H15 40 3.900 3.154 0.351 - 1TET H16 41 3.776 3.260 0.268 - 1TET H17 42 3.950 3.292 0.257 - 1TET H18 43 4.158 2.886 0.383 - 1TET H19 44 4.042 2.984 0.569 - 2TET C23 45 3.783 3.152 -0.093 - 2TET O3 46 3.754 3.030 -0.108 - 2TET C24 47 3.740 3.244 -0.201 - 2TET C25 48 3.655 3.198 -0.298 - 2TET C26 49 3.610 3.279 -0.407 - 2TET C27 50 3.649 3.411 -0.422 - 2TET C28 51 3.604 3.491 -0.538 - 2TET C29 52 3.695 3.570 -0.614 - 2TET C30 53 3.643 3.645 -0.728 - 2TET C31 54 3.508 3.654 -0.756 - 2TET O4 55 3.473 3.739 -0.859 - 2TET C32 56 3.336 3.782 -0.875 - 2TET C33 57 3.422 3.576 -0.682 - 2TET C34 58 3.467 3.497 -0.574 - 2TET C35 59 3.844 3.564 -0.603 - 2TET C36 60 3.913 3.439 -0.599 - 2TET C37 61 4.057 3.444 -0.605 - 2TET C38 62 4.126 3.566 -0.625 - 2TET C39 63 4.059 3.689 -0.621 - 2TET C40 64 3.917 3.684 -0.611 - 2TET C41 65 4.136 3.822 -0.637 - 2TET N2 66 4.155 3.878 -0.506 - 2TET C42 67 4.067 3.919 -0.726 - 2TET C43 68 3.740 3.462 -0.331 - 2TET C44 69 3.787 3.379 -0.225 - 2TET H20 70 3.610 3.099 -0.299 - 2TET H21 71 3.547 3.228 -0.480 - 2TET H22 72 3.704 3.704 -0.796 - 2TET H23 73 3.291 3.808 -0.779 - 2TET H24 74 3.272 3.710 -0.927 - 2TET H25 75 3.350 3.871 -0.937 - 2TET H26 76 3.314 3.580 -0.691 - 2TET H27 77 3.402 3.446 -0.504 - 2TET H28 78 3.870 3.340 -0.589 - 2TET H29 79 4.112 3.352 -0.591 - 2TET H30 80 4.234 3.561 -0.636 - 2TET H31 81 3.870 3.779 -0.591 - 2TET H32 82 4.234 3.791 -0.675 - 2TET H33 83 4.090 3.858 -0.430 - 2TET H34 84 3.966 3.952 -0.699 - 2TET H35 85 4.047 3.874 -0.825 - 2TET H36 86 4.128 4.008 -0.739 - 2TET H37 87 3.780 3.561 -0.352 - 2TET H38 88 3.857 3.422 -0.154 - 3TET C45 89 4.266 3.944 -0.463 - 3TET O5 90 4.355 3.973 -0.546 - 3TET C46 91 4.279 3.987 -0.320 - 3TET C47 92 4.180 3.962 -0.223 - 3TET C48 93 4.195 3.996 -0.088 - 3TET C49 94 4.308 4.072 -0.044 - 3TET C50 95 4.313 4.116 0.093 - 3TET C51 96 4.297 4.026 0.203 - 3TET C52 97 4.292 4.082 0.329 - 3TET C53 98 4.295 4.219 0.357 - 3TET O6 99 4.276 4.265 0.488 - 3TET C54 100 4.343 4.389 0.525 - 3TET C55 101 4.322 4.304 0.248 - 3TET C56 102 4.327 4.251 0.115 - 3TET C57 103 4.280 3.878 0.185 - 3TET C58 104 4.384 3.803 0.121 - 3TET C59 105 4.366 3.665 0.104 - 3TET C60 106 4.250 3.603 0.150 - 3TET C61 107 4.148 3.681 0.210 - 3TET C62 108 4.164 3.815 0.231 - 3TET C63 109 4.019 3.612 0.246 - 3TET N3 110 3.905 3.673 0.177 - 3TET C64 111 3.992 3.628 0.394 - 3TET C65 112 4.401 4.108 -0.140 - 3TET C66 113 4.390 4.063 -0.278 - 3TET H39 114 4.093 3.902 -0.247 - 3TET H40 115 4.122 3.968 -0.012 - 3TET H41 116 4.277 4.012 0.410 - 3TET H42 117 4.312 4.416 0.626 - 3TET H43 118 4.308 4.467 0.456 - 3TET H44 119 4.451 4.372 0.515 - 3TET H45 120 4.337 4.411 0.258 - 3TET H46 121 4.347 4.324 0.038 - 3TET H47 122 4.474 3.846 0.077 - 3TET H48 123 4.445 3.613 0.051 - 3TET H49 124 4.232 3.499 0.123 - 3TET H50 125 4.088 3.878 0.277 - 3TET H51 126 4.020 3.505 0.222 - 3TET H52 127 3.892 3.772 0.196 - 3TET H53 128 4.064 3.579 0.460 - 3TET H54 129 3.895 3.583 0.418 - 3TET H55 130 3.990 3.732 0.429 - 3TET H56 131 4.484 4.170 -0.110 - 3TET H57 132 4.473 4.093 -0.342 - 4TET C67 133 3.823 3.608 0.081 - 4TET O7 134 3.810 3.489 0.094 - 4TET C68 135 3.741 3.688 -0.004 - 4TET C69 136 3.632 3.637 -0.067 - 4TET C70 137 3.569 3.705 -0.172 - 4TET C71 138 3.596 3.842 -0.199 - 4TET C72 139 3.518 3.921 -0.291 - 4TET C73 140 3.466 4.048 -0.262 - 4TET C74 141 3.388 4.114 -0.357 - 4TET C75 142 3.368 4.063 -0.481 - 4TET O8 143 3.292 4.140 -0.562 - 4TET C76 144 3.279 4.115 -0.704 - 4TET C77 145 3.431 3.942 -0.519 - 4TET C78 146 3.499 3.872 -0.420 - 4TET C79 147 3.503 4.127 -0.140 - 4TET C80 148 3.542 4.258 -0.147 - 4TET C81 149 3.579 4.327 -0.036 - 4TET C82 150 3.572 4.267 0.093 - 4TET C83 151 3.522 4.138 0.104 - 4TET C84 152 3.485 4.067 -0.016 - 4TET C85 153 3.521 4.062 0.234 - 4TET N4 154 3.645 3.986 0.225 - 4TET C86 155 3.406 3.957 0.256 - 4TET C87 156 3.709 3.892 -0.132 - 4TET C88 157 3.782 3.821 -0.037 - 4TET H58 158 3.602 3.533 -0.052 - 4TET H59 159 3.480 3.671 -0.225 - 4TET H60 160 3.341 4.207 -0.326 - 4TET H61 161 3.209 4.031 -0.708 - 4TET H62 162 3.372 4.090 -0.755 - 4TET H63 163 3.232 4.194 -0.764 - 4TET H64 164 3.415 3.895 -0.615 - 4TET H65 165 3.534 3.777 -0.460 - 4TET H66 166 3.544 4.314 -0.239 - 4TET H67 167 3.628 4.424 -0.041 - 4TET H68 168 3.607 4.319 0.182 - 4TET H69 169 3.449 3.967 0.002 - 4TET H70 170 3.525 4.128 0.321 - 4TET H71 171 3.654 3.919 0.149 - 4TET H72 172 3.311 4.005 0.230 - 4TET H73 173 3.416 3.935 0.363 - 4TET H74 174 3.414 3.872 0.189 - 4TET H75 175 3.735 3.997 -0.149 - 4TET H76 176 3.863 3.871 0.016 - 5CAP C89 177 3.759 3.052 0.860 - 5CAP O9 178 3.832 3.014 0.740 - 5CAP H77 179 3.651 3.055 0.847 - 5CAP H78 180 3.792 3.149 0.899 - 5CAP H79 181 3.768 2.979 0.940 - 6CAP C90 182 3.965 4.080 0.506 - 6CAP C91 183 3.894 4.177 0.416 - 6CAP C92 184 3.980 4.220 0.292 - 6CAP C93 185 3.867 4.308 0.498 - 6CAP O10 186 3.770 4.128 0.373 - 6CAP C94 187 3.761 4.026 0.281 - 6CAP O11 188 3.855 3.955 0.251 - 6CAP H80 189 3.896 4.055 0.587 - 6CAP H81 190 4.059 4.122 0.544 - 6CAP H82 191 3.996 3.988 0.455 - 6CAP H83 192 4.030 4.133 0.249 - 6CAP H84 193 4.047 4.304 0.315 - 6CAP H85 194 3.909 4.256 0.216 - 6CAP H86 195 3.951 4.377 0.508 - 6CAP H87 196 3.789 4.365 0.447 - 6CAP H88 197 3.838 4.283 0.600 - 4.33475 4.33475 4.33475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 277200.0 - 197 - 1TET C1 1 3.839 2.904 0.763 - 1TET O1 2 3.742 2.840 0.807 - 1TET C2 3 3.917 2.845 0.651 - 1TET C3 4 3.881 2.721 0.602 - 1TET C4 5 3.939 2.672 0.483 - 1TET C5 6 4.042 2.741 0.415 - 1TET C6 7 4.111 2.682 0.299 - 1TET C7 8 4.157 2.761 0.188 - 1TET C8 9 4.222 2.692 0.083 - 1TET C9 10 4.238 2.560 0.079 - 1TET O2 11 4.295 2.513 -0.040 - 1TET C10 12 4.294 2.374 -0.054 - 1TET C11 13 4.204 2.480 0.189 - 1TET C12 14 4.147 2.547 0.300 - 1TET C13 15 4.138 2.909 0.177 - 1TET C14 16 4.245 3.002 0.164 - 1TET C15 17 4.212 3.138 0.146 - 1TET C16 18 4.076 3.178 0.127 - 1TET C17 19 3.974 3.087 0.131 - 1TET C18 20 4.005 2.956 0.162 - 1TET C19 21 3.829 3.142 0.102 - 1TET N1 22 3.820 3.227 -0.016 - 1TET C20 23 3.780 3.222 0.221 - 1TET C21 24 4.090 2.859 0.486 - 1TET C22 25 4.021 2.916 0.591 - 1TET H1 26 3.797 2.667 0.645 - 1TET H2 27 3.912 2.572 0.449 - 1TET H3 28 4.256 2.749 -0.003 - 1TET H4 29 4.189 2.344 -0.045 - 1TET H5 30 4.355 2.334 0.028 - 1TET H6 31 4.332 2.340 -0.150 - 1TET H7 32 4.235 2.376 0.200 - 1TET H8 33 4.121 2.480 0.381 - 1TET H9 34 4.349 2.979 0.173 - 1TET H10 35 4.293 3.208 0.131 - 1TET H11 36 4.045 3.281 0.109 - 1TET H12 37 3.921 2.888 0.172 - 1TET H13 38 3.765 3.054 0.087 - 1TET H14 39 3.834 3.327 -0.003 - 1TET H15 40 3.846 3.302 0.258 - 1TET H16 41 3.764 3.148 0.300 - 1TET H17 42 3.689 3.278 0.201 - 1TET H18 43 4.181 2.903 0.448 - 1TET H19 44 4.059 2.999 0.651 - 2TET C23 45 3.772 3.185 -0.144 - 2TET O3 46 3.737 3.068 -0.161 - 2TET C24 47 3.749 3.283 -0.250 - 2TET C25 48 3.654 3.250 -0.349 - 2TET C26 49 3.623 3.338 -0.449 - 2TET C27 50 3.684 3.461 -0.455 - 2TET C28 51 3.658 3.555 -0.568 - 2TET C29 52 3.756 3.601 -0.658 - 2TET C30 53 3.719 3.692 -0.762 - 2TET C31 54 3.587 3.735 -0.782 - 2TET O4 55 3.542 3.815 -0.882 - 2TET C32 56 3.637 3.885 -0.961 - 2TET C33 57 3.490 3.680 -0.692 - 2TET C34 58 3.525 3.599 -0.579 - 2TET C35 59 3.897 3.559 -0.648 - 2TET C36 60 3.935 3.426 -0.640 - 2TET C37 61 4.073 3.386 -0.649 - 2TET C38 62 4.169 3.486 -0.659 - 2TET C39 63 4.137 3.619 -0.673 - 2TET C40 64 4.001 3.655 -0.664 - 2TET C41 65 4.243 3.724 -0.703 - 2TET N2 66 4.248 3.819 -0.597 - 2TET C42 67 4.220 3.789 -0.835 - 2TET C43 68 3.785 3.494 -0.358 - 2TET C44 69 3.816 3.405 -0.257 - 2TET H20 70 3.603 3.154 -0.342 - 2TET H21 71 3.556 3.310 -0.529 - 2TET H22 72 3.798 3.729 -0.827 - 2TET H23 73 3.692 3.964 -0.908 - 2TET H24 74 3.573 3.922 -1.042 - 2TET H25 75 3.708 3.818 -1.008 - 2TET H26 76 3.386 3.707 -0.704 - 2TET H27 77 3.453 3.560 -0.506 - 2TET H28 78 3.854 3.354 -0.635 - 2TET H29 79 4.100 3.282 -0.638 - 2TET H30 80 4.272 3.452 -0.664 - 2TET H31 81 3.984 3.762 -0.676 - 2TET H32 82 4.338 3.671 -0.707 - 2TET H33 83 4.163 3.830 -0.542 - 2TET H34 84 4.314 3.831 -0.872 - 2TET H35 85 4.144 3.868 -0.828 - 2TET H36 86 4.187 3.714 -0.908 - 2TET H37 87 3.825 3.595 -0.349 - 2TET H38 88 3.900 3.434 -0.195 - 3TET C45 89 4.366 3.872 -0.540 - 3TET O5 90 4.475 3.844 -0.600 - 3TET C46 91 4.364 3.946 -0.413 - 3TET C47 92 4.254 3.932 -0.327 - 3TET C48 93 4.243 3.992 -0.206 - 3TET C49 94 4.349 4.067 -0.160 - 3TET C50 95 4.336 4.130 -0.024 - 3TET C51 96 4.296 4.058 0.094 - 3TET C52 97 4.254 4.128 0.205 - 3TET C53 98 4.264 4.265 0.211 - 3TET O6 99 4.253 4.335 0.329 - 3TET C54 100 4.120 4.369 0.369 - 3TET C55 101 4.298 4.335 0.097 - 3TET C56 102 4.331 4.267 -0.019 - 3TET C57 103 4.293 3.907 0.093 - 3TET C58 104 4.399 3.828 0.050 - 3TET C59 105 4.394 3.690 0.041 - 3TET C60 106 4.278 3.620 0.080 - 3TET C61 107 4.174 3.694 0.135 - 3TET C62 108 4.185 3.836 0.141 - 3TET C63 109 4.049 3.622 0.185 - 3TET N3 110 3.932 3.690 0.126 - 3TET C64 111 4.028 3.632 0.340 - 3TET C65 112 4.462 4.084 -0.244 - 3TET C66 113 4.466 4.031 -0.375 - 3TET H39 114 4.175 3.866 -0.359 - 3TET H40 115 4.149 3.990 -0.152 - 3TET H41 116 4.227 4.075 0.296 - 3TET H42 117 4.055 4.282 0.364 - 3TET H43 118 4.078 4.448 0.306 - 3TET H44 119 4.120 4.404 0.473 - 3TET H45 120 4.295 4.443 0.111 - 3TET H46 121 4.364 4.336 -0.097 - 3TET H47 122 4.488 3.887 0.032 - 3TET H48 123 4.484 3.644 -0.000 - 3TET H49 124 4.271 3.512 0.078 - 3TET H50 125 4.103 3.892 0.187 - 3TET H51 126 4.049 3.518 0.154 - 3TET H52 127 3.907 3.785 0.155 - 3TET H53 128 4.104 3.572 0.392 - 3TET H54 129 3.928 3.610 0.379 - 3TET H55 130 4.038 3.737 0.366 - 3TET H56 131 4.541 4.146 -0.206 - 3TET H57 132 4.557 4.043 -0.434 - 4TET C67 133 3.822 3.625 0.069 - 4TET O7 134 3.823 3.505 0.045 - 4TET C68 135 3.727 3.714 -0.008 - 4TET C69 136 3.602 3.660 -0.050 - 4TET C70 137 3.505 3.740 -0.112 - 4TET C71 138 3.544 3.866 -0.153 - 4TET C72 139 3.446 3.949 -0.224 - 4TET C73 140 3.415 4.084 -0.207 - 4TET C74 141 3.313 4.145 -0.291 - 4TET C75 142 3.248 4.077 -0.397 - 4TET O8 143 3.158 4.149 -0.474 - 4TET C76 144 3.073 4.073 -0.555 - 4TET C77 145 3.287 3.943 -0.414 - 4TET C78 146 3.380 3.880 -0.326 - 4TET C79 147 3.470 4.166 -0.100 - 4TET C80 148 3.497 4.305 -0.126 - 4TET C81 149 3.563 4.375 -0.026 - 4TET C82 150 3.598 4.317 0.093 - 4TET C83 151 3.559 4.191 0.127 - 4TET C84 152 3.497 4.112 0.028 - 4TET C85 153 3.598 4.135 0.268 - 4TET N4 154 3.664 4.005 0.247 - 4TET C86 155 3.470 4.117 0.349 - 4TET C87 156 3.670 3.917 -0.119 - 4TET C88 157 3.758 3.844 -0.043 - 4TET H58 158 3.587 3.556 -0.021 - 4TET H59 159 3.407 3.697 -0.131 - 4TET H60 160 3.282 4.248 -0.276 - 4TET H61 161 3.126 4.011 -0.628 - 4TET H62 162 3.004 4.138 -0.609 - 4TET H63 163 3.008 4.014 -0.490 - 4TET H64 164 3.248 3.877 -0.490 - 4TET H65 165 3.399 3.776 -0.353 - 4TET H66 166 3.481 4.345 -0.225 - 4TET H67 167 3.577 4.481 -0.040 - 4TET H68 168 3.644 4.385 0.164 - 4TET H69 169 3.454 4.015 0.049 - 4TET H70 170 3.665 4.207 0.315 - 4TET H71 171 3.694 3.985 0.151 - 4TET H72 172 3.405 4.205 0.333 - 4TET H73 173 3.498 4.118 0.454 - 4TET H74 174 3.424 4.025 0.311 - 4TET H75 175 3.714 4.008 -0.157 - 4TET H76 176 3.856 3.885 -0.022 - 5CAP C89 177 3.808 3.076 0.936 - 5CAP O9 178 3.874 3.023 0.813 - 5CAP H77 179 3.699 3.073 0.924 - 5CAP H78 180 3.834 3.175 0.971 - 5CAP H79 181 3.830 3.004 1.016 - 6CAP C90 182 3.807 3.801 0.595 - 6CAP C91 183 3.823 3.950 0.578 - 6CAP C92 184 3.968 3.985 0.571 - 6CAP C93 185 3.758 4.019 0.702 - 6CAP O10 186 3.741 3.999 0.464 - 6CAP C94 187 3.752 3.955 0.338 - 6CAP O11 188 3.833 3.881 0.290 - 6CAP H80 189 3.701 3.774 0.599 - 6CAP H81 190 3.863 3.757 0.678 - 6CAP H82 191 3.852 3.744 0.513 - 6CAP H83 192 4.022 3.946 0.658 - 6CAP H84 193 3.978 4.094 0.574 - 6CAP H85 194 4.016 3.947 0.480 - 6CAP H86 195 3.788 3.979 0.799 - 6CAP H87 196 3.784 4.126 0.693 - 6CAP H88 197 3.649 4.023 0.692 - 4.32477 4.32477 4.32477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 277400.0 - 197 - 1TET C1 1 4.359 3.034 0.737 - 1TET O1 2 4.282 3.104 0.801 - 1TET C2 3 4.299 2.965 0.616 - 1TET C3 4 4.368 2.853 0.549 - 1TET C4 5 4.312 2.783 0.448 - 1TET C5 6 4.178 2.813 0.406 - 1TET C6 7 4.113 2.718 0.309 - 1TET C7 8 4.043 2.761 0.196 - 1TET C8 9 3.977 2.668 0.120 - 1TET C9 10 3.981 2.530 0.144 - 1TET O2 11 3.921 2.436 0.072 - 1TET C10 12 3.907 2.469 -0.069 - 1TET C11 13 4.054 2.488 0.257 - 1TET C12 14 4.121 2.582 0.343 - 1TET C13 15 4.033 2.911 0.153 - 1TET C14 16 4.146 2.997 0.144 - 1TET C15 17 4.121 3.134 0.108 - 1TET C16 18 3.992 3.180 0.084 - 1TET C17 19 3.877 3.103 0.103 - 1TET C18 20 3.905 2.963 0.135 - 1TET C19 21 3.738 3.147 0.078 - 1TET N1 22 3.730 3.230 -0.049 - 1TET C20 23 3.687 3.219 0.204 - 1TET C21 24 4.118 2.923 0.462 - 1TET C22 25 4.176 2.997 0.566 - 1TET H1 26 4.466 2.818 0.583 - 1TET H2 27 4.360 2.708 0.387 - 1TET H3 28 3.926 2.712 0.034 - 1TET H4 29 3.881 2.378 -0.125 - 1TET H5 30 3.994 2.516 -0.116 - 1TET H6 31 3.816 2.528 -0.078 - 1TET H7 32 4.072 2.382 0.269 - 1TET H8 33 4.164 2.532 0.429 - 1TET H9 34 4.247 2.961 0.156 - 1TET H10 35 4.203 3.201 0.080 - 1TET H11 36 3.976 3.285 0.065 - 1TET H12 37 3.819 2.897 0.149 - 1TET H13 38 3.678 3.058 0.057 - 1TET H14 39 3.785 3.315 -0.059 - 1TET H15 40 3.671 3.150 0.287 - 1TET H16 41 3.602 3.286 0.188 - 1TET H17 42 3.763 3.290 0.238 - 1TET H18 43 4.021 2.953 0.426 - 1TET H19 44 4.115 3.074 0.612 - 2TET C23 45 3.650 3.201 -0.159 - 2TET O3 46 3.583 3.103 -0.149 - 2TET C24 47 3.643 3.282 -0.280 - 2TET C25 48 3.708 3.409 -0.285 - 2TET C26 49 3.699 3.481 -0.402 - 2TET C27 50 3.634 3.434 -0.521 - 2TET C28 51 3.631 3.518 -0.641 - 2TET C29 52 3.743 3.592 -0.694 - 2TET C30 53 3.720 3.682 -0.796 - 2TET C31 54 3.597 3.710 -0.851 - 2TET O4 55 3.585 3.811 -0.943 - 2TET C32 56 3.514 3.785 -1.064 - 2TET C33 57 3.494 3.629 -0.806 - 2TET C34 58 3.505 3.530 -0.709 - 2TET C35 59 3.882 3.581 -0.648 - 2TET C36 60 3.932 3.451 -0.626 - 2TET C37 61 4.069 3.434 -0.590 - 2TET C38 62 4.149 3.552 -0.576 - 2TET C39 63 4.099 3.680 -0.597 - 2TET C40 64 3.961 3.699 -0.626 - 2TET C41 65 4.195 3.800 -0.598 - 2TET N2 66 4.177 3.872 -0.474 - 2TET C42 67 4.168 3.888 -0.717 - 2TET C43 68 3.571 3.303 -0.515 - 2TET C44 69 3.569 3.236 -0.392 - 2TET H20 70 3.765 3.459 -0.207 - 2TET H21 71 3.758 3.572 -0.409 - 2TET H22 72 3.800 3.742 -0.841 - 2TET H23 73 3.421 3.731 -1.047 - 2TET H24 74 3.582 3.741 -1.137 - 2TET H25 75 3.486 3.882 -1.108 - 2TET H26 76 3.397 3.644 -0.853 - 2TET H27 77 3.418 3.474 -0.678 - 2TET H28 78 3.866 3.366 -0.638 - 2TET H29 79 4.108 3.334 -0.577 - 2TET H30 80 4.254 3.529 -0.561 - 2TET H31 81 3.928 3.801 -0.632 - 2TET H32 82 4.295 3.756 -0.607 - 2TET H33 83 4.101 3.843 -0.412 - 2TET H34 84 4.253 3.958 -0.719 - 2TET H35 85 4.075 3.947 -0.714 - 2TET H36 86 4.180 3.826 -0.806 - 2TET H37 87 3.503 3.268 -0.593 - 2TET H38 88 3.521 3.139 -0.394 - 3TET C45 89 4.281 3.931 -0.404 - 3TET O5 90 4.384 3.951 -0.474 - 3TET C46 91 4.285 3.957 -0.263 - 3TET C47 92 4.405 4.000 -0.201 - 3TET C48 93 4.403 4.027 -0.066 - 3TET C49 94 4.290 4.016 0.015 - 3TET C50 95 4.291 4.055 0.160 - 3TET C51 96 4.269 3.959 0.264 - 3TET C52 97 4.265 3.993 0.401 - 3TET C53 98 4.286 4.125 0.438 - 3TET O6 99 4.284 4.156 0.570 - 3TET C54 100 4.268 4.296 0.607 - 3TET C55 101 4.331 4.217 0.337 - 3TET C56 102 4.331 4.179 0.200 - 3TET C57 103 4.243 3.818 0.232 - 3TET C58 104 4.340 3.733 0.179 - 3TET C59 105 4.316 3.597 0.151 - 3TET C60 106 4.189 3.545 0.190 - 3TET C61 107 4.093 3.627 0.250 - 3TET C62 108 4.124 3.764 0.268 - 3TET C63 109 3.966 3.574 0.295 - 3TET N3 110 3.857 3.637 0.221 - 3TET C64 111 3.937 3.595 0.438 - 3TET C65 112 4.168 3.970 -0.045 - 3TET C66 113 4.163 3.945 -0.184 - 3TET H39 114 4.498 4.016 -0.255 - 3TET H40 115 4.495 4.059 -0.017 - 3TET H41 116 4.248 3.922 0.480 - 3TET H42 117 4.368 4.338 0.602 - 3TET H43 118 4.229 4.309 0.708 - 3TET H44 119 4.196 4.340 0.537 - 3TET H45 120 4.361 4.319 0.355 - 3TET H46 121 4.367 4.250 0.126 - 3TET H47 122 4.436 3.780 0.158 - 3TET H48 123 4.394 3.535 0.108 - 3TET H49 124 4.168 3.442 0.162 - 3TET H50 125 4.054 3.825 0.324 - 3TET H51 126 3.967 3.467 0.272 - 3TET H52 127 3.825 3.730 0.250 - 3TET H53 128 4.005 3.540 0.502 - 3TET H54 129 3.836 3.556 0.455 - 3TET H55 130 3.947 3.700 0.470 - 3TET H56 131 4.077 3.968 0.015 - 3TET H57 132 4.070 3.918 -0.232 - 4TET C67 133 3.804 3.590 0.108 - 4TET O7 134 3.843 3.481 0.056 - 4TET C68 135 3.727 3.672 0.016 - 4TET C69 136 3.613 3.616 -0.046 - 4TET C70 137 3.546 3.690 -0.146 - 4TET C71 138 3.586 3.819 -0.181 - 4TET C72 139 3.503 3.891 -0.279 - 4TET C73 140 3.473 4.028 -0.269 - 4TET C74 141 3.405 4.089 -0.377 - 4TET C75 142 3.372 4.026 -0.492 - 4TET O8 143 3.307 4.102 -0.586 - 4TET C76 144 3.325 4.063 -0.724 - 4TET C77 145 3.411 3.894 -0.499 - 4TET C78 146 3.469 3.826 -0.397 - 4TET C79 147 3.504 4.115 -0.157 - 4TET C80 148 3.552 4.247 -0.164 - 4TET C81 149 3.569 4.323 -0.045 - 4TET C82 150 3.531 4.268 0.077 - 4TET C83 151 3.472 4.143 0.089 - 4TET C84 152 3.459 4.069 -0.029 - 4TET C85 153 3.443 4.084 0.226 - 4TET N4 154 3.539 3.975 0.249 - 4TET C86 155 3.303 4.029 0.227 - 4TET C87 156 3.697 3.875 -0.113 - 4TET C88 157 3.761 3.803 -0.012 - 4TET H58 158 3.588 3.512 -0.032 - 4TET H59 159 3.455 3.649 -0.187 - 4TET H60 160 3.379 4.194 -0.376 - 4TET H61 161 3.429 4.048 -0.754 - 4TET H62 162 3.282 4.141 -0.789 - 4TET H63 163 3.269 3.972 -0.750 - 4TET H64 164 3.393 3.838 -0.590 - 4TET H65 165 3.494 3.721 -0.405 - 4TET H66 166 3.583 4.288 -0.260 - 4TET H67 167 3.613 4.422 -0.043 - 4TET H68 168 3.566 4.327 0.162 - 4TET H69 169 3.418 3.967 -0.027 - 4TET H70 170 3.449 4.165 0.299 - 4TET H71 171 3.513 3.879 0.229 - 4TET H72 172 3.279 4.011 0.331 - 4TET H73 173 3.296 3.937 0.169 - 4TET H74 174 3.240 4.107 0.182 - 4TET H75 175 3.721 3.979 -0.132 - 4TET H76 176 3.850 3.852 0.029 - 5CAP C89 177 4.539 3.069 0.887 - 5CAP O9 178 4.491 3.026 0.754 - 5CAP H77 179 4.529 3.178 0.893 - 5CAP H78 180 4.647 3.055 0.895 - 5CAP H79 181 4.484 3.020 0.967 - 6CAP C90 182 3.857 4.274 0.389 - 6CAP C91 183 3.850 4.120 0.370 - 6CAP C92 184 3.908 4.047 0.486 - 6CAP C93 185 3.922 4.084 0.243 - 6CAP O10 186 3.706 4.097 0.362 - 6CAP C94 187 3.659 3.982 0.307 - 6CAP O11 188 3.721 3.880 0.294 - 6CAP H80 189 3.957 4.314 0.401 - 6CAP H81 190 3.808 4.295 0.485 - 6CAP H82 191 3.805 4.324 0.307 - 6CAP H83 192 4.012 4.080 0.495 - 6CAP H84 193 3.914 3.939 0.470 - 6CAP H85 194 3.844 4.065 0.573 - 6CAP H86 195 3.868 4.120 0.155 - 6CAP H87 196 4.017 4.140 0.237 - 6CAP H88 197 3.943 3.978 0.226 - 4.31781 4.31781 4.31781 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278000.0 - 197 - 1TET C1 1 3.770 2.869 0.690 - 1TET O1 2 3.660 2.819 0.701 - 1TET C2 3 3.860 2.829 0.578 - 1TET C3 4 3.817 2.717 0.497 - 1TET C4 5 3.899 2.664 0.400 - 1TET C5 6 4.025 2.720 0.376 - 1TET C6 7 4.111 2.666 0.268 - 1TET C7 8 4.172 2.758 0.176 - 1TET C8 9 4.271 2.700 0.083 - 1TET C9 10 4.292 2.560 0.077 - 1TET O2 11 4.373 2.514 -0.023 - 1TET C10 12 4.355 2.378 -0.072 - 1TET C11 13 4.221 2.475 0.162 - 1TET C12 14 4.137 2.531 0.260 - 1TET C13 15 4.136 2.900 0.152 - 1TET C14 16 4.232 3.001 0.137 - 1TET C15 17 4.202 3.131 0.113 - 1TET C16 18 4.064 3.170 0.113 - 1TET C17 19 3.960 3.075 0.131 - 1TET C18 20 4.000 2.941 0.154 - 1TET C19 21 3.817 3.111 0.118 - 1TET N1 22 3.790 3.199 0.001 - 1TET C20 23 3.772 3.181 0.253 - 1TET C21 24 4.069 2.827 0.453 - 1TET C22 25 3.988 2.887 0.553 - 1TET H1 26 3.724 2.663 0.515 - 1TET H2 27 3.864 2.575 0.349 - 1TET H3 28 4.328 2.757 0.011 - 1TET H4 29 4.394 2.376 -0.174 - 1TET H5 30 4.251 2.342 -0.070 - 1TET H6 31 4.418 2.315 -0.010 - 1TET H7 32 4.226 2.366 0.155 - 1TET H8 33 4.084 2.465 0.328 - 1TET H9 34 4.338 2.977 0.141 - 1TET H10 35 4.275 3.208 0.095 - 1TET H11 36 4.029 3.272 0.098 - 1TET H12 37 3.924 2.864 0.158 - 1TET H13 38 3.756 3.021 0.113 - 1TET H14 39 3.820 3.296 0.009 - 1TET H15 40 3.824 3.278 0.261 - 1TET H16 41 3.789 3.122 0.343 - 1TET H17 42 3.663 3.194 0.253 - 1TET H18 43 4.172 2.861 0.439 - 1TET H19 44 4.023 2.970 0.613 - 2TET C23 45 3.740 3.156 -0.114 - 2TET O3 46 3.698 3.040 -0.117 - 2TET C24 47 3.708 3.239 -0.229 - 2TET C25 48 3.633 3.192 -0.338 - 2TET C26 49 3.613 3.273 -0.452 - 2TET C27 50 3.665 3.400 -0.460 - 2TET C28 51 3.638 3.485 -0.583 - 2TET C29 52 3.740 3.547 -0.656 - 2TET C30 53 3.702 3.636 -0.756 - 2TET C31 54 3.569 3.663 -0.801 - 2TET O4 55 3.546 3.748 -0.909 - 2TET C32 56 3.412 3.764 -0.958 - 2TET C33 57 3.471 3.599 -0.725 - 2TET C34 58 3.507 3.504 -0.619 - 2TET C35 59 3.885 3.533 -0.628 - 2TET C36 60 3.944 3.408 -0.601 - 2TET C37 61 4.080 3.391 -0.603 - 2TET C38 62 4.166 3.502 -0.612 - 2TET C39 63 4.110 3.628 -0.637 - 2TET C40 64 3.969 3.642 -0.639 - 2TET C41 65 4.197 3.747 -0.660 - 2TET N2 66 4.174 3.838 -0.553 - 2TET C42 67 4.178 3.814 -0.803 - 2TET C43 68 3.732 3.450 -0.350 - 2TET C44 69 3.756 3.371 -0.235 - 2TET H20 70 3.587 3.093 -0.327 - 2TET H21 71 3.541 3.235 -0.524 - 2TET H22 72 3.779 3.683 -0.817 - 2TET H23 73 3.351 3.800 -0.875 - 2TET H24 74 3.364 3.674 -0.998 - 2TET H25 75 3.405 3.837 -1.040 - 2TET H26 76 3.371 3.613 -0.761 - 2TET H27 77 3.425 3.459 -0.564 - 2TET H28 78 3.879 3.321 -0.604 - 2TET H29 79 4.129 3.295 -0.594 - 2TET H30 80 4.273 3.494 -0.600 - 2TET H31 81 3.929 3.743 -0.652 - 2TET H32 82 4.302 3.715 -0.656 - 2TET H33 83 4.094 3.821 -0.494 - 2TET H34 84 4.076 3.845 -0.825 - 2TET H35 85 4.215 3.743 -0.877 - 2TET H36 86 4.238 3.905 -0.807 - 2TET H37 87 3.766 3.553 -0.341 - 2TET H38 88 3.818 3.412 -0.156 - 3TET C45 89 4.256 3.944 -0.510 - 3TET O5 90 4.341 3.986 -0.594 - 3TET C46 91 4.247 3.998 -0.375 - 3TET C47 92 4.163 3.944 -0.280 - 3TET C48 93 4.169 3.984 -0.142 - 3TET C49 94 4.248 4.093 -0.103 - 3TET C50 95 4.269 4.149 0.032 - 3TET C51 96 4.294 4.065 0.138 - 3TET C52 97 4.312 4.120 0.265 - 3TET C53 98 4.287 4.257 0.292 - 3TET O6 99 4.293 4.326 0.409 - 3TET C54 100 4.365 4.273 0.518 - 3TET C55 101 4.255 4.338 0.185 - 3TET C56 102 4.250 4.286 0.052 - 3TET C57 103 4.322 3.921 0.128 - 3TET C58 104 4.421 3.868 0.040 - 3TET C59 105 4.420 3.728 0.021 - 3TET C60 106 4.317 3.645 0.081 - 3TET C61 107 4.226 3.704 0.163 - 3TET C62 108 4.229 3.840 0.200 - 3TET C63 109 4.105 3.620 0.217 - 3TET N3 110 3.973 3.676 0.179 - 3TET C64 111 4.111 3.604 0.369 - 3TET C65 112 4.326 4.151 -0.203 - 3TET C66 113 4.326 4.104 -0.330 - 3TET H39 114 4.096 3.863 -0.306 - 3TET H40 115 4.101 3.938 -0.072 - 3TET H41 116 4.342 4.053 0.346 - 3TET H42 117 4.434 4.351 0.551 - 3TET H43 118 4.434 4.199 0.477 - 3TET H44 119 4.303 4.222 0.593 - 3TET H45 120 4.243 4.444 0.200 - 3TET H46 121 4.226 4.346 -0.036 - 3TET H47 122 4.494 3.932 -0.010 - 3TET H48 123 4.494 3.682 -0.045 - 3TET H49 124 4.306 3.540 0.055 - 3TET H50 125 4.156 3.879 0.270 - 3TET H51 126 4.112 3.520 0.173 - 3TET H52 127 3.968 3.778 0.176 - 3TET H53 128 4.205 3.557 0.397 - 3TET H54 129 4.029 3.544 0.410 - 3TET H55 130 4.116 3.704 0.415 - 3TET H56 131 4.381 4.243 -0.184 - 3TET H57 132 4.387 4.154 -0.405 - 4TET C67 133 3.874 3.613 0.104 - 4TET O7 134 3.879 3.495 0.081 - 4TET C68 135 3.776 3.694 0.038 - 4TET C69 136 3.653 3.641 0.010 - 4TET C70 137 3.569 3.715 -0.077 - 4TET C71 138 3.604 3.841 -0.134 - 4TET C72 139 3.519 3.903 -0.239 - 4TET C73 140 3.474 4.040 -0.242 - 4TET C74 141 3.398 4.083 -0.356 - 4TET C75 142 3.360 3.997 -0.459 - 4TET O8 143 3.285 4.036 -0.570 - 4TET C76 144 3.198 4.147 -0.554 - 4TET C77 145 3.411 3.876 -0.456 - 4TET C78 146 3.485 3.825 -0.347 - 4TET C79 147 3.502 4.137 -0.136 - 4TET C80 148 3.528 4.271 -0.165 - 4TET C81 149 3.548 4.357 -0.058 - 4TET C82 150 3.546 4.308 0.072 - 4TET C83 151 3.517 4.179 0.106 - 4TET C84 152 3.495 4.091 -0.004 - 4TET C85 153 3.531 4.136 0.244 - 4TET N4 154 3.633 4.030 0.240 - 4TET C86 155 3.397 4.088 0.299 - 4TET C87 156 3.723 3.898 -0.091 - 4TET C88 157 3.809 3.826 -0.010 - 4TET H58 158 3.623 3.538 0.032 - 4TET H59 159 3.474 3.674 -0.111 - 4TET H60 160 3.374 4.188 -0.365 - 4TET H61 161 3.251 4.242 -0.548 - 4TET H62 162 3.143 4.130 -0.460 - 4TET H63 163 3.125 4.143 -0.636 - 4TET H64 164 3.389 3.795 -0.524 - 4TET H65 165 3.514 3.721 -0.355 - 4TET H66 166 3.529 4.317 -0.264 - 4TET H67 167 3.567 4.462 -0.077 - 4TET H68 168 3.573 4.374 0.153 - 4TET H69 169 3.480 3.985 0.014 - 4TET H70 170 3.570 4.211 0.313 - 4TET H71 171 3.636 3.967 0.160 - 4TET H72 172 3.375 3.997 0.242 - 4TET H73 173 3.325 4.170 0.288 - 4TET H74 174 3.409 4.066 0.404 - 4TET H75 175 3.751 3.997 -0.125 - 4TET H76 176 3.904 3.873 0.009 - 5CAP C89 177 3.735 2.991 0.886 - 5CAP O9 178 3.818 2.968 0.773 - 5CAP H77 179 3.730 2.914 0.965 - 5CAP H78 180 3.632 3.012 0.855 - 5CAP H79 181 3.763 3.082 0.940 - 6CAP C90 182 3.894 4.027 0.592 - 6CAP C91 183 3.859 4.146 0.513 - 6CAP C92 184 3.981 4.206 0.442 - 6CAP C93 185 3.809 4.262 0.607 - 6CAP O10 186 3.751 4.132 0.425 - 6CAP C94 187 3.742 4.037 0.330 - 6CAP O11 188 3.820 3.944 0.313 - 6CAP H80 189 3.955 3.955 0.536 - 6CAP H81 190 3.797 3.976 0.601 - 6CAP H82 191 3.942 4.053 0.687 - 6CAP H83 192 4.038 4.133 0.383 - 6CAP H84 193 4.048 4.240 0.522 - 6CAP H85 194 3.950 4.292 0.383 - 6CAP H86 195 3.768 4.345 0.549 - 6CAP H87 196 3.731 4.217 0.669 - 6CAP H88 197 3.883 4.294 0.681 - 4.32466 4.32466 4.32466 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278200.0 - 197 - 1TET C1 1 3.797 2.912 0.719 - 1TET O1 2 3.707 2.850 0.769 - 1TET C2 3 3.863 2.859 0.591 - 1TET C3 4 3.798 2.762 0.514 - 1TET C4 5 3.862 2.686 0.415 - 1TET C5 6 3.989 2.720 0.372 - 1TET C6 7 4.059 2.656 0.264 - 1TET C7 8 4.114 2.725 0.154 - 1TET C8 9 4.173 2.657 0.050 - 1TET C9 10 4.195 2.517 0.055 - 1TET O2 11 4.258 2.447 -0.044 - 1TET C10 12 4.271 2.518 -0.164 - 1TET C11 13 4.157 2.451 0.172 - 1TET C12 14 4.086 2.520 0.269 - 1TET C13 15 4.096 2.873 0.143 - 1TET C14 16 4.204 2.962 0.134 - 1TET C15 17 4.180 3.099 0.130 - 1TET C16 18 4.056 3.153 0.127 - 1TET C17 19 3.946 3.063 0.122 - 1TET C18 20 3.965 2.926 0.139 - 1TET C19 21 3.806 3.116 0.116 - 1TET N1 22 3.797 3.210 0.005 - 1TET C20 23 3.772 3.187 0.247 - 1TET C21 24 4.053 2.832 0.437 - 1TET C22 25 3.987 2.897 0.543 - 1TET H1 26 3.693 2.736 0.533 - 1TET H2 27 3.801 2.608 0.373 - 1TET H3 28 4.204 2.716 -0.037 - 1TET H4 29 4.177 2.567 -0.192 - 1TET H5 30 4.298 2.452 -0.247 - 1TET H6 31 4.347 2.594 -0.142 - 1TET H7 32 4.173 2.344 0.181 - 1TET H8 33 4.043 2.454 0.343 - 1TET H9 34 4.305 2.927 0.145 - 1TET H10 35 4.262 3.169 0.134 - 1TET H11 36 4.045 3.261 0.124 - 1TET H12 37 3.884 2.854 0.145 - 1TET H13 38 3.740 3.028 0.113 - 1TET H14 39 3.810 3.309 0.028 - 1TET H15 40 3.821 3.285 0.255 - 1TET H16 41 3.810 3.126 0.330 - 1TET H17 42 3.664 3.194 0.256 - 1TET H18 43 4.155 2.865 0.421 - 1TET H19 44 4.043 2.970 0.601 - 2TET C23 45 3.768 3.167 -0.127 - 2TET O3 46 3.750 3.046 -0.143 - 2TET C24 47 3.730 3.267 -0.237 - 2TET C25 48 3.649 3.220 -0.338 - 2TET C26 49 3.616 3.315 -0.442 - 2TET C27 50 3.664 3.443 -0.451 - 2TET C28 51 3.634 3.530 -0.567 - 2TET C29 52 3.734 3.593 -0.641 - 2TET C30 53 3.699 3.679 -0.745 - 2TET C31 54 3.565 3.700 -0.779 - 2TET O4 55 3.533 3.780 -0.882 - 2TET C32 56 3.588 3.745 -1.008 - 2TET C33 57 3.466 3.635 -0.706 - 2TET C34 58 3.501 3.551 -0.600 - 2TET C35 59 3.881 3.572 -0.612 - 2TET C36 60 3.943 3.443 -0.602 - 2TET C37 61 4.082 3.434 -0.576 - 2TET C38 62 4.161 3.547 -0.582 - 2TET C39 63 4.109 3.673 -0.608 - 2TET C40 64 3.974 3.682 -0.625 - 2TET C41 65 4.207 3.792 -0.632 - 2TET N2 66 4.227 3.856 -0.505 - 2TET C42 67 4.163 3.897 -0.736 - 2TET C43 68 3.749 3.486 -0.346 - 2TET C44 69 3.779 3.399 -0.234 - 2TET H20 70 3.611 3.118 -0.342 - 2TET H21 71 3.552 3.272 -0.518 - 2TET H22 72 3.772 3.733 -0.804 - 2TET H23 73 3.628 3.644 -1.006 - 2TET H24 74 3.669 3.814 -1.032 - 2TET H25 75 3.518 3.758 -1.091 - 2TET H26 76 3.363 3.655 -0.736 - 2TET H27 77 3.425 3.502 -0.540 - 2TET H28 78 3.888 3.350 -0.608 - 2TET H29 79 4.124 3.335 -0.564 - 2TET H30 80 4.267 3.535 -0.562 - 2TET H31 81 3.921 3.776 -0.642 - 2TET H32 82 4.302 3.753 -0.669 - 2TET H33 83 4.162 3.824 -0.432 - 2TET H34 84 4.084 3.960 -0.697 - 2TET H35 85 4.125 3.839 -0.820 - 2TET H36 86 4.240 3.970 -0.764 - 2TET H37 87 3.788 3.588 -0.344 - 2TET H38 88 3.836 3.438 -0.152 - 3TET C45 89 4.324 3.946 -0.467 - 3TET O5 90 4.417 3.963 -0.545 - 3TET C46 91 4.324 4.005 -0.330 - 3TET C47 92 4.214 3.983 -0.243 - 3TET C48 93 4.223 4.029 -0.106 - 3TET C49 94 4.330 4.103 -0.059 - 3TET C50 95 4.337 4.143 0.085 - 3TET C51 96 4.333 4.051 0.188 - 3TET C52 97 4.335 4.095 0.323 - 3TET C53 98 4.348 4.230 0.356 - 3TET O6 99 4.341 4.268 0.490 - 3TET C54 100 4.402 4.389 0.525 - 3TET C55 101 4.359 4.321 0.251 - 3TET C56 102 4.370 4.278 0.116 - 3TET C57 103 4.334 3.909 0.165 - 3TET C58 104 4.428 3.845 0.087 - 3TET C59 105 4.427 3.704 0.077 - 3TET C60 106 4.317 3.628 0.132 - 3TET C61 107 4.211 3.692 0.198 - 3TET C62 108 4.229 3.835 0.219 - 3TET C63 109 4.086 3.614 0.231 - 3TET N3 110 3.979 3.676 0.155 - 3TET C64 111 4.059 3.620 0.375 - 3TET C65 112 4.437 4.126 -0.150 - 3TET C66 113 4.434 4.077 -0.281 - 3TET H39 114 4.119 3.937 -0.271 - 3TET H40 115 4.127 4.013 -0.057 - 3TET H41 116 4.324 4.027 0.406 - 3TET H42 117 4.386 4.408 0.632 - 3TET H43 118 4.356 4.475 0.474 - 3TET H44 119 4.509 4.395 0.506 - 3TET H45 120 4.384 4.426 0.253 - 3TET H46 121 4.385 4.351 0.037 - 3TET H47 122 4.510 3.901 0.042 - 3TET H48 123 4.492 3.649 0.010 - 3TET H49 124 4.309 3.521 0.116 - 3TET H50 125 4.149 3.883 0.275 - 3TET H51 126 4.092 3.507 0.209 - 3TET H52 127 3.949 3.761 0.202 - 3TET H53 128 4.049 3.725 0.404 - 3TET H54 129 4.145 3.570 0.422 - 3TET H55 130 3.971 3.559 0.399 - 3TET H56 131 4.531 4.173 -0.118 - 3TET H57 132 4.518 4.087 -0.349 - 4TET C67 133 3.883 3.606 0.083 - 4TET O7 134 3.904 3.489 0.057 - 4TET C68 135 3.770 3.668 0.020 - 4TET C69 136 3.653 3.606 -0.008 - 4TET C70 137 3.559 3.663 -0.095 - 4TET C71 138 3.572 3.798 -0.134 - 4TET C72 139 3.472 3.865 -0.216 - 4TET C73 140 3.415 3.992 -0.186 - 4TET C74 141 3.325 4.047 -0.280 - 4TET C75 142 3.278 3.974 -0.390 - 4TET O8 143 3.180 4.034 -0.463 - 4TET C76 144 3.103 3.953 -0.545 - 4TET C77 145 3.340 3.854 -0.424 - 4TET C78 146 3.432 3.797 -0.332 - 4TET C79 147 3.450 4.077 -0.068 - 4TET C80 148 3.457 4.220 -0.078 - 4TET C81 149 3.497 4.291 0.033 - 4TET C82 150 3.507 4.232 0.160 - 4TET C83 151 3.488 4.094 0.177 - 4TET C84 152 3.465 4.016 0.061 - 4TET C85 153 3.498 4.029 0.318 - 4TET N4 154 3.605 3.932 0.325 - 4TET C86 155 3.363 3.966 0.354 - 4TET C87 156 3.685 3.865 -0.089 - 4TET C88 157 3.781 3.802 -0.022 - 4TET H58 158 3.640 3.502 0.021 - 4TET H59 159 3.467 3.613 -0.124 - 4TET H60 160 3.272 4.138 -0.255 - 4TET H61 161 3.021 4.014 -0.581 - 4TET H62 162 3.061 3.862 -0.502 - 4TET H63 163 3.160 3.926 -0.635 - 4TET H64 164 3.318 3.801 -0.516 - 4TET H65 165 3.474 3.701 -0.357 - 4TET H66 166 3.452 4.263 -0.178 - 4TET H67 167 3.527 4.393 0.019 - 4TET H68 168 3.540 4.287 0.248 - 4TET H69 169 3.448 3.909 0.066 - 4TET H70 170 3.512 4.097 0.402 - 4TET H71 171 3.597 3.848 0.266 - 4TET H72 172 3.368 3.907 0.447 - 4TET H73 173 3.326 3.902 0.273 - 4TET H74 174 3.299 4.052 0.373 - 4TET H75 175 3.709 3.970 -0.103 - 4TET H76 176 3.880 3.846 -0.011 - 5CAP C89 177 3.791 3.093 0.874 - 5CAP O9 178 3.851 3.029 0.758 - 5CAP H77 179 3.750 3.020 0.945 - 5CAP H78 180 3.705 3.149 0.838 - 5CAP H79 181 3.860 3.160 0.926 - 6CAP C90 182 3.970 4.143 0.427 - 6CAP C91 183 3.885 4.172 0.306 - 6CAP C92 184 3.960 4.128 0.180 - 6CAP C93 185 3.862 4.321 0.296 - 6CAP O10 186 3.751 4.121 0.325 - 6CAP C94 187 3.733 3.984 0.319 - 6CAP O11 188 3.819 3.904 0.301 - 6CAP H80 189 3.987 4.035 0.442 - 6CAP H81 190 3.939 4.195 0.518 - 6CAP H82 191 4.068 4.187 0.410 - 6CAP H83 192 4.004 4.028 0.195 - 6CAP H84 193 4.042 4.193 0.148 - 6CAP H85 194 3.888 4.127 0.098 - 6CAP H86 195 3.786 4.337 0.220 - 6CAP H87 196 3.831 4.359 0.394 - 6CAP H88 197 3.957 4.372 0.277 - 4.32171 4.32171 4.32171 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280200.0 - 197 - 1TET C1 1 4.028 2.599 -0.262 - 1TET O1 2 4.085 2.490 -0.267 - 1TET C2 3 4.085 2.703 -0.173 - 1TET C3 4 4.181 2.664 -0.079 - 1TET C4 5 4.220 2.759 0.016 - 1TET C5 6 4.177 2.888 0.021 - 1TET C6 7 4.205 2.981 0.133 - 1TET C7 8 4.098 3.051 0.208 - 1TET C8 9 4.139 3.148 0.300 - 1TET C9 10 4.274 3.182 0.317 - 1TET O2 11 4.293 3.281 0.415 - 1TET C10 12 4.432 3.297 0.462 - 1TET C11 13 4.372 3.111 0.248 - 1TET C12 14 4.340 3.008 0.160 - 1TET C13 15 3.955 3.027 0.196 - 1TET C14 16 3.908 2.896 0.191 - 1TET C15 17 3.772 2.859 0.192 - 1TET C16 18 3.677 2.957 0.205 - 1TET C17 19 3.716 3.089 0.226 - 1TET C18 20 3.856 3.124 0.227 - 1TET C19 21 3.608 3.194 0.262 - 1TET N1 22 3.609 3.290 0.150 - 1TET C20 23 3.617 3.265 0.395 - 1TET C21 24 4.086 2.924 -0.084 - 1TET C22 25 4.038 2.835 -0.178 - 1TET H1 26 4.213 2.562 -0.060 - 1TET H2 27 4.291 2.726 0.091 - 1TET H3 28 4.067 3.204 0.358 - 1TET H4 29 4.439 3.384 0.528 - 1TET H5 30 4.506 3.312 0.382 - 1TET H6 31 4.470 3.206 0.511 - 1TET H7 32 4.479 3.118 0.268 - 1TET H8 33 4.420 2.957 0.106 - 1TET H9 34 3.982 2.818 0.171 - 1TET H10 35 3.750 2.753 0.178 - 1TET H11 36 3.575 2.922 0.190 - 1TET H12 37 3.875 3.228 0.246 - 1TET H13 38 3.511 3.142 0.264 - 1TET H14 39 3.697 3.343 0.146 - 1TET H15 40 3.600 3.190 0.473 - 1TET H16 41 3.548 3.347 0.414 - 1TET H17 42 3.715 3.314 0.403 - 1TET H18 43 4.062 3.029 -0.096 - 1TET H19 44 3.966 2.862 -0.254 - 2TET C23 45 3.532 3.275 0.034 - 2TET O3 46 3.448 3.186 0.027 - 2TET C24 47 3.558 3.357 -0.084 - 2TET C25 48 3.457 3.378 -0.183 - 2TET C26 49 3.477 3.466 -0.292 - 2TET C27 50 3.599 3.531 -0.307 - 2TET C28 51 3.626 3.618 -0.425 - 2TET C29 52 3.737 3.597 -0.515 - 2TET C30 53 3.754 3.681 -0.628 - 2TET C31 54 3.663 3.783 -0.660 - 2TET O4 55 3.671 3.873 -0.765 - 2TET C32 56 3.797 3.893 -0.826 - 2TET C33 57 3.558 3.797 -0.573 - 2TET C34 58 3.540 3.722 -0.458 - 2TET C35 59 3.845 3.504 -0.497 - 2TET C36 60 3.820 3.372 -0.480 - 2TET C37 61 3.917 3.280 -0.463 - 2TET C38 62 4.052 3.313 -0.467 - 2TET C39 63 4.088 3.446 -0.482 - 2TET C40 64 3.983 3.544 -0.491 - 2TET C41 65 4.232 3.488 -0.481 - 2TET N2 66 4.249 3.575 -0.365 - 2TET C42 67 4.267 3.556 -0.611 - 2TET C43 68 3.691 3.513 -0.209 - 2TET C44 69 3.669 3.432 -0.094 - 2TET H20 70 3.360 3.330 -0.178 - 2TET H21 71 3.400 3.477 -0.369 - 2TET H22 72 3.835 3.663 -0.699 - 2TET H23 73 3.826 3.814 -0.897 - 2TET H24 74 3.881 3.910 -0.758 - 2TET H25 75 3.784 3.984 -0.885 - 2TET H26 76 3.487 3.876 -0.592 - 2TET H27 77 3.446 3.737 -0.405 - 2TET H28 78 3.716 3.340 -0.482 - 2TET H29 79 3.890 3.175 -0.449 - 2TET H30 80 4.124 3.235 -0.448 - 2TET H31 81 4.015 3.648 -0.492 - 2TET H32 82 4.296 3.400 -0.465 - 2TET H33 83 4.165 3.620 -0.330 - 2TET H34 84 4.246 3.664 -0.609 - 2TET H35 85 4.207 3.523 -0.695 - 2TET H36 86 4.373 3.533 -0.622 - 2TET H37 87 3.774 3.583 -0.209 - 2TET H38 88 3.744 3.435 -0.016 - 3TET C45 89 4.366 3.609 -0.312 - 3TET O5 90 4.465 3.547 -0.347 - 3TET C46 91 4.389 3.708 -0.205 - 3TET C47 92 4.515 3.754 -0.169 - 3TET C48 93 4.536 3.851 -0.070 - 3TET C49 94 4.425 3.906 -0.000 - 3TET C50 95 4.433 4.000 0.116 - 3TET C51 96 4.377 3.970 0.238 - 3TET C52 97 4.385 4.064 0.341 - 3TET C53 98 4.447 4.188 0.312 - 3TET O6 99 4.452 4.277 0.411 - 3TET C54 100 4.584 4.319 0.452 - 3TET C55 101 4.506 4.215 0.191 - 3TET C56 102 4.503 4.119 0.093 - 3TET C57 103 4.318 3.836 0.278 - 3TET C58 104 4.401 3.723 0.265 - 3TET C59 105 4.348 3.597 0.308 - 3TET C60 106 4.219 3.587 0.353 - 3TET C61 107 4.132 3.699 0.353 - 3TET C62 108 4.185 3.819 0.319 - 3TET C63 109 3.985 3.688 0.397 - 3TET N3 110 3.896 3.728 0.289 - 3TET C64 111 3.960 3.764 0.522 - 3TET C65 112 4.295 3.867 -0.041 - 3TET C66 113 4.281 3.776 -0.144 - 3TET H39 114 4.603 3.701 -0.205 - 3TET H40 115 4.636 3.885 -0.041 - 3TET H41 116 4.338 4.035 0.434 - 3TET H42 117 4.599 4.326 0.559 - 3TET H43 118 4.617 4.413 0.405 - 3TET H44 119 4.661 4.248 0.422 - 3TET H45 120 4.555 4.310 0.164 - 3TET H46 121 4.531 4.142 -0.009 - 3TET H47 122 4.505 3.726 0.234 - 3TET H48 123 4.418 3.514 0.301 - 3TET H49 124 4.176 3.490 0.376 - 3TET H50 125 4.122 3.908 0.321 - 3TET H51 126 3.976 3.584 0.431 - 3TET H52 127 3.870 3.826 0.275 - 3TET H53 128 3.976 3.872 0.515 - 3TET H54 129 4.015 3.723 0.608 - 3TET H55 130 3.855 3.757 0.548 - 3TET H56 131 4.206 3.896 0.013 - 3TET H57 132 4.179 3.750 -0.169 - 4TET C67 133 3.813 3.633 0.229 - 4TET O7 134 3.842 3.513 0.241 - 4TET C68 135 3.694 3.673 0.149 - 4TET C69 136 3.573 3.609 0.167 - 4TET C70 137 3.462 3.648 0.090 - 4TET C71 138 3.471 3.746 -0.010 - 4TET C72 139 3.357 3.781 -0.103 - 4TET C73 140 3.329 3.910 -0.149 - 4TET C74 141 3.218 3.930 -0.236 - 4TET C75 142 3.129 3.829 -0.264 - 4TET O8 143 3.021 3.853 -0.343 - 4TET C76 144 2.959 3.743 -0.409 - 4TET C77 145 3.161 3.700 -0.218 - 4TET C78 146 3.275 3.676 -0.139 - 4TET C79 147 3.408 4.035 -0.124 - 4TET C80 148 3.473 4.097 -0.227 - 4TET C81 149 3.549 4.211 -0.210 - 4TET C82 150 3.564 4.259 -0.082 - 4TET C83 151 3.507 4.197 0.024 - 4TET C84 152 3.427 4.081 0.002 - 4TET C85 153 3.531 4.245 0.168 - 4TET N4 154 3.599 4.142 0.240 - 4TET C86 155 3.402 4.270 0.244 - 4TET C87 156 3.601 3.813 -0.026 - 4TET C88 157 3.707 3.774 0.053 - 4TET H58 158 3.574 3.535 0.245 - 4TET H59 159 3.368 3.594 0.101 - 4TET H60 160 3.195 4.028 -0.275 - 4TET H61 161 3.027 3.660 -0.436 - 4TET H62 162 2.911 3.776 -0.502 - 4TET H63 163 2.886 3.691 -0.347 - 4TET H64 164 3.103 3.612 -0.239 - 4TET H65 165 3.295 3.576 -0.100 - 4TET H66 166 3.457 4.060 -0.327 - 4TET H67 167 3.596 4.259 -0.295 - 4TET H68 168 3.631 4.342 -0.064 - 4TET H69 169 3.378 4.023 0.080 - 4TET H70 170 3.594 4.334 0.176 - 4TET H71 171 3.541 4.065 0.272 - 4TET H72 172 3.433 4.301 0.345 - 4TET H73 173 3.335 4.185 0.262 - 4TET H74 174 3.348 4.346 0.186 - 4TET H75 175 3.621 3.887 -0.102 - 4TET H76 176 3.804 3.818 0.038 - 5CAP C89 177 3.902 2.547 -0.455 - 5CAP O9 178 3.924 2.634 -0.342 - 5CAP H77 179 3.796 2.546 -0.480 - 5CAP H78 180 3.933 2.443 -0.443 - 5CAP H79 181 3.954 2.587 -0.542 - 6CAP C90 182 3.990 4.343 0.083 - 6CAP C91 183 3.947 4.209 0.154 - 6CAP C92 184 4.000 4.213 0.299 - 6CAP C93 185 4.005 4.089 0.077 - 6CAP O10 186 3.803 4.207 0.149 - 6CAP C94 187 3.734 4.119 0.222 - 6CAP O11 188 3.773 4.008 0.267 - 6CAP H80 189 3.945 4.351 -0.017 - 6CAP H81 190 4.099 4.350 0.077 - 6CAP H82 191 3.948 4.418 0.150 - 6CAP H83 192 4.107 4.237 0.294 - 6CAP H84 193 3.983 4.115 0.344 - 6CAP H85 194 3.954 4.286 0.366 - 6CAP H86 195 3.976 4.095 -0.028 - 6CAP H87 196 4.115 4.093 0.078 - 6CAP H88 197 3.964 3.995 0.113 - 4.32958 4.32958 4.32958 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280600.0 - 197 - 1TET C1 1 4.164 2.988 0.762 - 1TET O1 2 4.080 3.074 0.783 - 1TET C2 3 4.142 2.910 0.641 - 1TET C3 4 4.243 2.826 0.590 - 1TET C4 5 4.218 2.752 0.475 - 1TET C5 6 4.099 2.757 0.397 - 1TET C6 7 4.088 2.682 0.275 - 1TET C7 8 4.047 2.744 0.156 - 1TET C8 9 4.031 2.669 0.033 - 1TET C9 10 4.058 2.530 0.033 - 1TET O2 11 4.034 2.462 -0.084 - 1TET C10 12 4.066 2.321 -0.103 - 1TET C11 13 4.112 2.472 0.150 - 1TET C12 14 4.118 2.544 0.268 - 1TET C13 15 4.022 2.888 0.147 - 1TET C14 16 4.124 2.979 0.176 - 1TET C15 17 4.103 3.122 0.170 - 1TET C16 18 3.976 3.164 0.136 - 1TET C17 19 3.865 3.070 0.122 - 1TET C18 20 3.892 2.935 0.112 - 1TET C19 21 3.727 3.132 0.093 - 1TET N1 22 3.737 3.222 -0.024 - 1TET C20 23 3.673 3.217 0.210 - 1TET C21 24 4.000 2.847 0.448 - 1TET C22 25 4.020 2.914 0.570 - 1TET H1 26 4.332 2.816 0.651 - 1TET H2 27 4.288 2.676 0.438 - 1TET H3 28 4.007 2.728 -0.056 - 1TET H4 29 3.989 2.265 -0.052 - 1TET H5 30 4.163 2.299 -0.057 - 1TET H6 31 4.068 2.304 -0.211 - 1TET H7 32 4.137 2.366 0.151 - 1TET H8 33 4.155 2.486 0.352 - 1TET H9 34 4.220 2.938 0.207 - 1TET H10 35 4.186 3.190 0.188 - 1TET H11 36 3.959 3.270 0.121 - 1TET H12 37 3.817 2.857 0.099 - 1TET H13 38 3.665 3.043 0.076 - 1TET H14 39 3.802 3.300 -0.022 - 1TET H15 40 3.741 3.302 0.224 - 1TET H16 41 3.654 3.151 0.295 - 1TET H17 42 3.578 3.260 0.176 - 1TET H18 43 3.903 2.853 0.400 - 1TET H19 44 3.938 2.975 0.608 - 2TET C23 45 3.693 3.181 -0.149 - 2TET O3 46 3.646 3.066 -0.161 - 2TET C24 47 3.705 3.269 -0.274 - 2TET C25 48 3.766 3.394 -0.275 - 2TET C26 49 3.757 3.477 -0.391 - 2TET C27 50 3.685 3.437 -0.505 - 2TET C28 51 3.671 3.529 -0.619 - 2TET C29 52 3.784 3.588 -0.685 - 2TET C30 53 3.755 3.679 -0.792 - 2TET C31 54 3.624 3.713 -0.836 - 2TET O4 55 3.608 3.803 -0.938 - 2TET C32 56 3.469 3.834 -0.965 - 2TET C33 57 3.518 3.652 -0.766 - 2TET C34 58 3.544 3.559 -0.671 - 2TET C35 59 3.924 3.556 -0.656 - 2TET C36 60 3.973 3.426 -0.635 - 2TET C37 61 4.107 3.393 -0.622 - 2TET C38 62 4.200 3.494 -0.611 - 2TET C39 63 4.158 3.622 -0.628 - 2TET C40 64 4.023 3.657 -0.645 - 2TET C41 65 4.271 3.726 -0.625 - 2TET N2 66 4.256 3.811 -0.506 - 2TET C42 67 4.253 3.817 -0.743 - 2TET C43 68 3.622 3.312 -0.499 - 2TET C44 69 3.628 3.232 -0.387 - 2TET H20 70 3.814 3.431 -0.185 - 2TET H21 71 3.804 3.575 -0.390 - 2TET H22 72 3.836 3.719 -0.852 - 2TET H23 73 3.409 3.871 -0.880 - 2TET H24 74 3.418 3.747 -1.006 - 2TET H25 75 3.466 3.904 -1.050 - 2TET H26 76 3.415 3.668 -0.793 - 2TET H27 77 3.462 3.503 -0.628 - 2TET H28 78 3.899 3.346 -0.638 - 2TET H29 79 4.133 3.289 -0.603 - 2TET H30 80 4.301 3.473 -0.579 - 2TET H31 81 3.993 3.762 -0.646 - 2TET H32 82 4.369 3.676 -0.631 - 2TET H33 83 4.163 3.819 -0.465 - 2TET H34 84 4.236 3.752 -0.829 - 2TET H35 85 4.344 3.877 -0.758 - 2TET H36 86 4.173 3.889 -0.727 - 2TET H37 87 3.568 3.281 -0.588 - 2TET H38 88 3.571 3.141 -0.393 - 3TET C45 89 4.357 3.887 -0.446 - 3TET O5 90 4.462 3.886 -0.507 - 3TET C46 91 4.344 3.948 -0.316 - 3TET C47 92 4.456 4.015 -0.255 - 3TET C48 93 4.445 4.069 -0.126 - 3TET C49 94 4.330 4.069 -0.053 - 3TET C50 95 4.327 4.124 0.089 - 3TET C51 96 4.290 4.051 0.205 - 3TET C52 97 4.284 4.108 0.333 - 3TET C53 98 4.321 4.239 0.352 - 3TET O6 99 4.311 4.301 0.471 - 3TET C54 100 4.372 4.240 0.591 - 3TET C55 101 4.351 4.314 0.239 - 3TET C56 102 4.358 4.254 0.114 - 3TET C57 103 4.263 3.906 0.192 - 3TET C58 104 4.372 3.825 0.155 - 3TET C59 105 4.356 3.693 0.134 - 3TET C60 106 4.243 3.629 0.184 - 3TET C61 107 4.138 3.698 0.242 - 3TET C62 108 4.151 3.840 0.243 - 3TET C63 109 4.011 3.633 0.280 - 3TET N3 110 3.904 3.683 0.185 - 3TET C64 111 3.967 3.663 0.425 - 3TET C65 112 4.225 3.998 -0.112 - 3TET C66 113 4.230 3.938 -0.242 - 3TET H39 114 4.552 4.017 -0.304 - 3TET H40 115 4.533 4.116 -0.084 - 3TET H41 116 4.250 4.047 0.415 - 3TET H42 117 4.292 4.200 0.655 - 3TET H43 118 4.427 4.316 0.648 - 3TET H44 119 4.449 4.165 0.571 - 3TET H45 120 4.370 4.420 0.244 - 3TET H46 121 4.396 4.319 0.035 - 3TET H47 122 4.464 3.871 0.120 - 3TET H48 123 4.433 3.627 0.095 - 3TET H49 124 4.228 3.521 0.185 - 3TET H50 125 4.071 3.903 0.282 - 3TET H51 126 4.020 3.525 0.270 - 3TET H52 127 3.849 3.763 0.216 - 3TET H53 128 3.873 3.609 0.441 - 3TET H54 129 3.941 3.767 0.447 - 3TET H55 130 4.041 3.635 0.502 - 3TET H56 131 4.129 3.997 -0.060 - 3TET H57 132 4.140 3.890 -0.279 - 4TET C67 133 3.842 3.604 0.091 - 4TET O7 134 3.869 3.488 0.075 - 4TET C68 135 3.748 3.672 -0.005 - 4TET C69 136 3.634 3.606 -0.046 - 4TET C70 137 3.551 3.679 -0.129 - 4TET C71 138 3.572 3.815 -0.173 - 4TET C72 139 3.479 3.881 -0.265 - 4TET C73 140 3.420 4.004 -0.245 - 4TET C74 141 3.348 4.062 -0.350 - 4TET C75 142 3.327 3.996 -0.474 - 4TET O8 143 3.247 4.050 -0.575 - 4TET C76 144 3.173 4.169 -0.553 - 4TET C77 145 3.395 3.877 -0.497 - 4TET C78 146 3.464 3.816 -0.393 - 4TET C79 147 3.427 4.081 -0.119 - 4TET C80 148 3.448 4.222 -0.121 - 4TET C81 149 3.472 4.296 -0.004 - 4TET C82 150 3.462 4.230 0.123 - 4TET C83 151 3.445 4.091 0.132 - 4TET C84 152 3.436 4.024 0.009 - 4TET C85 153 3.451 4.012 0.257 - 4TET N4 154 3.576 3.935 0.250 - 4TET C86 155 3.320 3.925 0.269 - 4TET C87 156 3.690 3.875 -0.126 - 4TET C88 157 3.777 3.803 -0.036 - 4TET H58 158 3.613 3.506 -0.008 - 4TET H59 159 3.461 3.628 -0.160 - 4TET H60 160 3.297 4.156 -0.329 - 4TET H61 161 3.128 4.203 -0.646 - 4TET H62 162 3.236 4.253 -0.523 - 4TET H63 163 3.098 4.158 -0.475 - 4TET H64 164 3.373 3.839 -0.596 - 4TET H65 165 3.520 3.725 -0.413 - 4TET H66 166 3.473 4.273 -0.214 - 4TET H67 167 3.495 4.402 -0.011 - 4TET H68 168 3.493 4.284 0.210 - 4TET H69 169 3.433 3.915 0.007 - 4TET H70 170 3.454 4.076 0.346 - 4TET H71 171 3.569 3.833 0.251 - 4TET H72 172 3.227 3.980 0.253 - 4TET H73 173 3.312 3.894 0.374 - 4TET H74 174 3.328 3.832 0.213 - 4TET H75 175 3.711 3.978 -0.155 - 4TET H76 176 3.865 3.857 -0.000 - 5CAP C89 177 4.278 3.041 0.965 - 5CAP O9 178 4.271 2.965 0.844 - 5CAP H77 179 4.186 3.033 1.025 - 5CAP H78 180 4.279 3.148 0.946 - 5CAP H79 181 4.363 3.017 1.031 - 6CAP C90 182 3.775 4.325 0.420 - 6CAP C91 183 3.814 4.192 0.353 - 6CAP C92 184 3.924 4.131 0.446 - 6CAP C93 185 3.874 4.225 0.214 - 6CAP O10 186 3.696 4.113 0.348 - 6CAP C94 187 3.694 3.993 0.287 - 6CAP O11 188 3.792 3.925 0.263 - 6CAP H80 189 3.862 4.387 0.447 - 6CAP H81 190 3.711 4.315 0.508 - 6CAP H82 191 3.720 4.390 0.352 - 6CAP H83 192 3.975 4.045 0.401 - 6CAP H84 193 3.876 4.106 0.540 - 6CAP H85 194 4.002 4.205 0.463 - 6CAP H86 195 3.953 4.301 0.221 - 6CAP H87 196 3.920 4.134 0.173 - 6CAP H88 197 3.801 4.262 0.143 - 4.32859 4.32859 4.32859 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280800.0 - 197 - 1TET C1 1 3.795 2.883 0.653 - 1TET O1 2 3.679 2.858 0.675 - 1TET C2 3 3.859 2.826 0.536 - 1TET C3 4 3.996 2.849 0.499 - 1TET C4 5 4.047 2.799 0.375 - 1TET C5 6 3.971 2.718 0.289 - 1TET C6 7 4.016 2.656 0.163 - 1TET C7 8 4.093 2.729 0.066 - 1TET C8 9 4.150 2.647 -0.037 - 1TET C9 10 4.141 2.509 -0.044 - 1TET O2 11 4.216 2.437 -0.138 - 1TET C10 12 4.137 2.364 -0.223 - 1TET C11 13 4.068 2.447 0.057 - 1TET C12 14 4.003 2.520 0.156 - 1TET C13 15 4.102 2.874 0.058 - 1TET C14 16 4.224 2.938 0.033 - 1TET C15 17 4.221 3.079 0.026 - 1TET C16 18 4.107 3.153 0.057 - 1TET C17 19 3.990 3.086 0.084 - 1TET C18 20 3.988 2.945 0.082 - 1TET C19 21 3.868 3.170 0.125 - 1TET N1 22 3.839 3.266 0.025 - 1TET C20 23 3.895 3.241 0.259 - 1TET C21 24 3.848 2.690 0.327 - 1TET C22 25 3.786 2.743 0.449 - 1TET H1 26 4.067 2.900 0.566 - 1TET H2 27 4.144 2.833 0.340 - 1TET H3 28 4.197 2.692 -0.124 - 1TET H4 29 4.173 2.376 -0.326 - 1TET H5 30 4.032 2.398 -0.231 - 1TET H6 31 4.133 2.259 -0.196 - 1TET H7 32 4.062 2.338 0.054 - 1TET H8 33 3.954 2.456 0.229 - 1TET H9 34 4.311 2.877 0.016 - 1TET H10 35 4.311 3.135 0.003 - 1TET H11 36 4.106 3.262 0.063 - 1TET H12 37 3.899 2.887 0.105 - 1TET H13 38 3.786 3.099 0.140 - 1TET H14 39 3.890 3.353 0.028 - 1TET H15 40 3.980 3.309 0.266 - 1TET H16 41 3.914 3.169 0.340 - 1TET H17 42 3.801 3.285 0.293 - 1TET H18 43 3.783 2.639 0.257 - 1TET H19 44 3.680 2.729 0.466 - 2TET C23 45 3.741 3.253 -0.072 - 2TET O3 46 3.678 3.153 -0.079 - 2TET C24 47 3.735 3.356 -0.189 - 2TET C25 48 3.824 3.462 -0.210 - 2TET C26 49 3.816 3.550 -0.318 - 2TET C27 50 3.708 3.528 -0.406 - 2TET C28 51 3.687 3.628 -0.519 - 2TET C29 52 3.787 3.660 -0.615 - 2TET C30 53 3.759 3.759 -0.707 - 2TET C31 54 3.632 3.825 -0.713 - 2TET O4 55 3.589 3.929 -0.799 - 2TET C32 56 3.661 3.938 -0.927 - 2TET C33 57 3.538 3.790 -0.622 - 2TET C34 58 3.564 3.693 -0.523 - 2TET C35 59 3.921 3.596 -0.607 - 2TET C36 60 3.937 3.452 -0.608 - 2TET C37 61 4.065 3.401 -0.620 - 2TET C38 62 4.178 3.486 -0.633 - 2TET C39 63 4.168 3.628 -0.629 - 2TET C40 64 4.042 3.679 -0.611 - 2TET C41 65 4.293 3.718 -0.630 - 2TET N2 66 4.282 3.805 -0.512 - 2TET C42 67 4.282 3.798 -0.761 - 2TET C43 68 3.619 3.423 -0.392 - 2TET C44 69 3.639 3.329 -0.292 - 2TET H20 70 3.898 3.470 -0.130 - 2TET H21 71 3.885 3.631 -0.336 - 2TET H22 72 3.838 3.795 -0.772 - 2TET H23 73 3.752 3.998 -0.918 - 2TET H24 74 3.604 3.994 -1.002 - 2TET H25 75 3.680 3.839 -0.969 - 2TET H26 76 3.439 3.836 -0.620 - 2TET H27 77 3.494 3.682 -0.441 - 2TET H28 78 3.854 3.386 -0.587 - 2TET H29 79 4.087 3.295 -0.618 - 2TET H30 80 4.278 3.447 -0.619 - 2TET H31 81 4.024 3.785 -0.601 - 2TET H32 82 4.383 3.657 -0.624 - 2TET H33 83 4.190 3.819 -0.471 - 2TET H34 84 4.267 3.729 -0.845 - 2TET H35 85 4.376 3.851 -0.777 - 2TET H36 86 4.201 3.870 -0.772 - 2TET H37 87 3.545 3.412 -0.470 - 2TET H38 88 3.575 3.241 -0.282 - 3TET C45 89 4.392 3.854 -0.445 - 3TET O5 90 4.497 3.831 -0.502 - 3TET C46 91 4.383 3.945 -0.328 - 3TET C47 92 4.504 3.994 -0.272 - 3TET C48 93 4.502 4.059 -0.145 - 3TET C49 94 4.383 4.077 -0.074 - 3TET C50 95 4.375 4.158 0.051 - 3TET C51 96 4.340 4.093 0.171 - 3TET C52 97 4.322 4.174 0.282 - 3TET C53 98 4.342 4.310 0.283 - 3TET O6 99 4.312 4.378 0.397 - 3TET C54 100 4.306 4.518 0.389 - 3TET C55 101 4.384 4.374 0.162 - 3TET C56 102 4.406 4.293 0.049 - 3TET C57 103 4.326 3.946 0.180 - 3TET C58 104 4.429 3.859 0.137 - 3TET C59 105 4.412 3.722 0.150 - 3TET C60 106 4.297 3.675 0.207 - 3TET C61 107 4.195 3.758 0.257 - 3TET C62 108 4.208 3.893 0.234 - 3TET C63 109 4.068 3.696 0.311 - 3TET N3 110 3.963 3.726 0.218 - 3TET C64 111 4.035 3.738 0.457 - 3TET C65 112 4.265 4.026 -0.133 - 3TET C66 113 4.264 3.961 -0.257 - 3TET H39 114 4.591 3.977 -0.334 - 3TET H40 115 4.599 4.087 -0.106 - 3TET H41 116 4.292 4.121 0.372 - 3TET H42 117 4.404 4.556 0.357 - 3TET H43 118 4.297 4.561 0.489 - 3TET H44 119 4.230 4.556 0.320 - 3TET H45 120 4.419 4.477 0.159 - 3TET H46 121 4.442 4.345 -0.039 - 3TET H47 122 4.520 3.907 0.102 - 3TET H48 123 4.499 3.660 0.128 - 3TET H49 124 4.285 3.567 0.210 - 3TET H50 125 4.130 3.961 0.267 - 3TET H51 126 4.086 3.588 0.306 - 3TET H52 127 3.901 3.801 0.247 - 3TET H53 128 3.987 3.836 0.460 - 3TET H54 129 4.122 3.744 0.524 - 3TET H55 130 3.967 3.669 0.507 - 3TET H56 131 4.172 4.046 -0.080 - 3TET H57 132 4.169 3.927 -0.295 - 4TET C67 133 3.902 3.630 0.137 - 4TET O7 134 3.950 3.519 0.116 - 4TET C68 135 3.776 3.660 0.074 - 4TET C69 136 3.669 3.584 0.100 - 4TET C70 137 3.547 3.605 0.030 - 4TET C71 138 3.541 3.705 -0.071 - 4TET C72 139 3.414 3.712 -0.148 - 4TET C73 140 3.340 3.831 -0.176 - 4TET C74 141 3.224 3.826 -0.248 - 4TET C75 142 3.184 3.710 -0.310 - 4TET O8 143 3.069 3.726 -0.386 - 4TET C76 144 3.052 3.636 -0.501 - 4TET C77 145 3.258 3.597 -0.296 - 4TET C78 146 3.367 3.595 -0.205 - 4TET C79 147 3.379 3.961 -0.131 - 4TET C80 148 3.390 4.069 -0.221 - 4TET C81 149 3.431 4.198 -0.183 - 4TET C82 150 3.483 4.214 -0.055 - 4TET C83 151 3.471 4.112 0.042 - 4TET C84 152 3.417 3.987 0.002 - 4TET C85 153 3.520 4.135 0.182 - 4TET N4 154 3.622 4.042 0.208 - 4TET C86 155 3.402 4.117 0.284 - 4TET C87 156 3.655 3.782 -0.091 - 4TET C88 157 3.772 3.762 -0.022 - 4TET H58 158 3.680 3.493 0.159 - 4TET H59 159 3.464 3.545 0.063 - 4TET H60 160 3.166 3.915 -0.264 - 4TET H61 161 2.963 3.668 -0.557 - 4TET H62 162 3.039 3.534 -0.468 - 4TET H63 163 3.135 3.653 -0.570 - 4TET H64 164 3.224 3.505 -0.343 - 4TET H65 165 3.421 3.503 -0.183 - 4TET H66 166 3.371 4.057 -0.327 - 4TET H67 167 3.431 4.269 -0.265 - 4TET H68 168 3.527 4.309 -0.025 - 4TET H69 169 3.413 3.905 0.073 - 4TET H70 170 3.565 4.234 0.201 - 4TET H71 171 3.627 3.953 0.159 - 4TET H72 172 3.315 4.168 0.241 - 4TET H73 173 3.433 4.160 0.379 - 4TET H74 174 3.386 4.008 0.291 - 4TET H75 175 3.659 3.852 -0.174 - 4TET H76 176 3.861 3.819 -0.047 - 5CAP C89 177 3.815 2.994 0.870 - 5CAP O9 178 3.870 2.970 0.738 - 5CAP H77 179 3.830 2.909 0.936 - 5CAP H78 180 3.709 3.021 0.863 - 5CAP H79 181 3.860 3.083 0.914 - 6CAP C90 182 3.815 4.381 0.453 - 6CAP C91 183 3.843 4.233 0.436 - 6CAP C92 184 3.798 4.157 0.561 - 6CAP C93 185 3.994 4.208 0.414 - 6CAP O10 186 3.756 4.206 0.324 - 6CAP C94 187 3.736 4.080 0.279 - 6CAP O11 188 3.805 3.982 0.290 - 6CAP H80 189 3.860 4.417 0.546 - 6CAP H81 190 3.709 4.403 0.462 - 6CAP H82 191 3.845 4.445 0.369 - 6CAP H83 192 3.691 4.142 0.547 - 6CAP H84 193 3.822 4.219 0.647 - 6CAP H85 194 3.845 4.059 0.570 - 6CAP H86 195 4.047 4.262 0.493 - 6CAP H87 196 4.009 4.100 0.415 - 6CAP H88 197 4.029 4.246 0.318 - 4.31314 4.31314 4.31314 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282000.0 - 197 - 1TET C1 1 4.373 2.734 -0.149 - 1TET O1 2 4.468 2.651 -0.131 - 1TET C2 3 4.333 2.819 -0.032 - 1TET C3 4 4.414 2.820 0.083 - 1TET C4 5 4.376 2.901 0.194 - 1TET C5 6 4.263 2.988 0.189 - 1TET C6 7 4.233 3.079 0.300 - 1TET C7 8 4.104 3.113 0.345 - 1TET C8 9 4.099 3.228 0.429 - 1TET C9 10 4.207 3.296 0.479 - 1TET O2 11 4.176 3.394 0.565 - 1TET C10 12 4.258 3.512 0.545 - 1TET C11 13 4.331 3.252 0.439 - 1TET C12 14 4.340 3.154 0.342 - 1TET C13 15 3.979 3.039 0.317 - 1TET C14 16 3.975 2.904 0.338 - 1TET C15 17 3.860 2.829 0.314 - 1TET C16 18 3.742 2.892 0.272 - 1TET C17 19 3.748 3.032 0.250 - 1TET C18 20 3.864 3.098 0.263 - 1TET C19 21 3.622 3.100 0.222 - 1TET N1 22 3.627 3.176 0.101 - 1TET C20 23 3.587 3.198 0.330 - 1TET C21 24 4.184 2.979 0.074 - 1TET C22 25 4.219 2.897 -0.031 - 1TET H1 26 4.501 2.754 0.078 - 1TET H2 27 4.439 2.903 0.283 - 1TET H3 28 4.001 3.270 0.455 - 1TET H4 29 4.201 3.604 0.563 - 1TET H5 30 4.283 3.521 0.439 - 1TET H6 31 4.349 3.512 0.606 - 1TET H7 32 4.421 3.307 0.465 - 1TET H8 33 4.438 3.133 0.300 - 1TET H9 34 4.071 2.859 0.365 - 1TET H10 35 3.853 2.722 0.332 - 1TET H11 36 3.651 2.835 0.267 - 1TET H12 37 3.871 3.204 0.247 - 1TET H13 38 3.538 3.031 0.225 - 1TET H14 39 3.661 3.272 0.106 - 1TET H15 40 3.581 3.155 0.430 - 1TET H16 41 3.485 3.235 0.315 - 1TET H17 42 3.661 3.279 0.330 - 1TET H18 43 4.092 3.037 0.074 - 1TET H19 44 4.156 2.898 -0.120 - 2TET C23 45 3.561 3.145 -0.017 - 2TET O3 46 3.502 3.039 -0.023 - 2TET C24 47 3.566 3.230 -0.137 - 2TET C25 48 3.467 3.211 -0.240 - 2TET C26 49 3.473 3.286 -0.357 - 2TET C27 50 3.564 3.393 -0.367 - 2TET C28 51 3.557 3.485 -0.485 - 2TET C29 52 3.669 3.522 -0.566 - 2TET C30 53 3.640 3.605 -0.675 - 2TET C31 54 3.513 3.656 -0.702 - 2TET O4 55 3.498 3.729 -0.819 - 2TET C32 56 3.369 3.768 -0.872 - 2TET C33 57 3.406 3.620 -0.619 - 2TET C34 58 3.432 3.538 -0.508 - 2TET C35 59 3.803 3.463 -0.554 - 2TET C36 60 3.828 3.329 -0.534 - 2TET C37 61 3.952 3.269 -0.548 - 2TET C38 62 4.060 3.350 -0.570 - 2TET C39 63 4.046 3.487 -0.582 - 2TET C40 64 3.917 3.542 -0.575 - 2TET C41 65 4.163 3.577 -0.602 - 2TET N2 66 4.170 3.659 -0.479 - 2TET C42 67 4.153 3.665 -0.724 - 2TET C43 68 3.664 3.405 -0.272 - 2TET C44 69 3.664 3.327 -0.155 - 2TET H20 70 3.390 3.135 -0.228 - 2TET H21 71 3.397 3.270 -0.433 - 2TET H22 72 3.719 3.625 -0.748 - 2TET H23 73 3.300 3.683 -0.876 - 2TET H24 74 3.378 3.809 -0.972 - 2TET H25 75 3.325 3.848 -0.811 - 2TET H26 76 3.305 3.650 -0.646 - 2TET H27 77 3.352 3.502 -0.442 - 2TET H28 78 3.737 3.272 -0.522 - 2TET H29 79 3.957 3.160 -0.537 - 2TET H30 80 4.158 3.306 -0.575 - 2TET H31 81 3.912 3.650 -0.586 - 2TET H32 82 4.251 3.513 -0.610 - 2TET H33 83 4.088 3.658 -0.419 - 2TET H34 84 4.151 3.605 -0.815 - 2TET H35 85 4.244 3.726 -0.727 - 2TET H36 86 4.066 3.731 -0.722 - 2TET H37 87 3.736 3.486 -0.278 - 2TET H38 88 3.733 3.349 -0.074 - 3TET C45 89 4.286 3.712 -0.426 - 3TET O5 90 4.392 3.694 -0.485 - 3TET C46 91 4.290 3.769 -0.285 - 3TET C47 92 4.410 3.816 -0.230 - 3TET C48 93 4.427 3.849 -0.096 - 3TET C49 94 4.318 3.849 -0.016 - 3TET C50 95 4.330 3.885 0.124 - 3TET C51 96 4.266 3.817 0.231 - 3TET C52 97 4.263 3.873 0.363 - 3TET C53 98 4.328 3.990 0.385 - 3TET O6 99 4.318 4.038 0.519 - 3TET C54 100 4.369 4.168 0.544 - 3TET C55 101 4.397 4.057 0.286 - 3TET C56 102 4.399 4.003 0.155 - 3TET C57 103 4.193 3.687 0.224 - 3TET C58 104 4.249 3.581 0.151 - 3TET C59 105 4.177 3.458 0.135 - 3TET C60 106 4.053 3.446 0.200 - 3TET C61 107 3.995 3.553 0.271 - 3TET C62 108 4.068 3.670 0.287 - 3TET C63 109 3.854 3.542 0.332 - 3TET N3 110 3.760 3.624 0.246 - 3TET C64 111 3.845 3.582 0.475 - 3TET C65 112 4.189 3.816 -0.067 - 3TET C66 113 4.176 3.775 -0.197 - 3TET H39 114 4.497 3.810 -0.296 - 3TET H40 115 4.524 3.876 -0.056 - 3TET H41 116 4.215 3.822 0.445 - 3TET H42 117 4.478 4.168 0.550 - 3TET H43 118 4.327 4.198 0.640 - 3TET H44 119 4.333 4.244 0.475 - 3TET H45 120 4.452 4.149 0.306 - 3TET H46 121 4.452 4.062 0.080 - 3TET H47 122 4.344 3.601 0.104 - 3TET H48 123 4.220 3.367 0.095 - 3TET H49 124 3.994 3.356 0.198 - 3TET H50 125 4.014 3.751 0.333 - 3TET H51 126 3.826 3.437 0.322 - 3TET H52 127 3.768 3.726 0.247 - 3TET H53 128 3.914 3.517 0.531 - 3TET H54 129 3.746 3.555 0.513 - 3TET H55 130 3.869 3.687 0.491 - 3TET H56 131 4.100 3.815 -0.007 - 3TET H57 132 4.075 3.743 -0.219 - 4TET C67 133 3.686 3.576 0.143 - 4TET O7 134 3.649 3.457 0.132 - 4TET C68 135 3.654 3.671 0.038 - 4TET C69 136 3.546 3.644 -0.045 - 4TET C70 137 3.510 3.744 -0.141 - 4TET C71 138 3.580 3.866 -0.156 - 4TET C72 139 3.536 3.960 -0.262 - 4TET C73 140 3.539 4.105 -0.249 - 4TET C74 141 3.521 4.175 -0.367 - 4TET C75 142 3.486 4.111 -0.488 - 4TET O8 143 3.457 4.186 -0.602 - 4TET C76 144 3.542 4.304 -0.634 - 4TET C77 145 3.473 3.974 -0.494 - 4TET C78 146 3.504 3.895 -0.386 - 4TET C79 147 3.573 4.183 -0.128 - 4TET C80 148 3.659 4.286 -0.131 - 4TET C81 149 3.692 4.357 -0.018 - 4TET C82 150 3.637 4.328 0.106 - 4TET C83 151 3.548 4.219 0.115 - 4TET C84 152 3.525 4.143 -0.002 - 4TET C85 153 3.496 4.170 0.252 - 4TET N4 154 3.558 4.044 0.284 - 4TET C86 155 3.346 4.149 0.255 - 4TET C87 156 3.693 3.887 -0.076 - 4TET C88 157 3.734 3.792 0.017 - 4TET H58 158 3.488 3.553 -0.040 - 4TET H59 159 3.427 3.722 -0.207 - 4TET H60 160 3.531 4.284 -0.369 - 4TET H61 161 3.546 4.308 -0.743 - 4TET H62 162 3.643 4.281 -0.597 - 4TET H63 163 3.500 4.392 -0.585 - 4TET H64 164 3.444 3.942 -0.594 - 4TET H65 165 3.494 3.787 -0.393 - 4TET H66 166 3.703 4.319 -0.226 - 4TET H67 167 3.753 4.445 -0.029 - 4TET H68 168 3.659 4.380 0.199 - 4TET H69 169 3.460 4.056 0.004 - 4TET H70 170 3.523 4.241 0.330 - 4TET H71 171 3.511 3.967 0.236 - 4TET H72 172 3.299 4.242 0.219 - 4TET H73 173 3.308 4.110 0.350 - 4TET H74 174 3.321 4.067 0.187 - 4TET H75 175 3.758 3.973 -0.083 - 4TET H76 176 3.823 3.803 0.077 - 5CAP C89 177 4.366 2.680 -0.379 - 5CAP O9 178 4.311 2.757 -0.272 - 5CAP H77 179 4.460 2.722 -0.416 - 5CAP H78 180 4.295 2.692 -0.462 - 5CAP H79 181 4.386 2.579 -0.342 - 6CAP C90 182 3.996 4.055 0.231 - 6CAP C91 183 3.914 4.121 0.347 - 6CAP C92 184 3.963 4.269 0.356 - 6CAP C93 185 3.952 4.047 0.479 - 6CAP O10 186 3.773 4.135 0.324 - 6CAP C94 187 3.693 4.026 0.306 - 6CAP O11 188 3.728 3.909 0.322 - 6CAP H80 189 4.104 4.068 0.247 - 6CAP H81 190 3.966 4.093 0.133 - 6CAP H82 191 3.982 3.947 0.227 - 6CAP H83 192 4.064 4.284 0.393 - 6CAP H84 193 3.902 4.321 0.430 - 6CAP H85 194 3.958 4.315 0.257 - 6CAP H86 195 4.060 4.047 0.492 - 6CAP H87 196 3.896 4.089 0.564 - 6CAP H88 197 3.928 3.941 0.467 - 4.33102 4.33102 4.33102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284000.0 - 197 - 1TET C1 1 4.066 2.559 -0.078 - 1TET O1 2 4.111 2.449 -0.047 - 1TET C2 3 4.104 2.674 0.012 - 1TET C3 4 4.191 2.660 0.123 - 1TET C4 5 4.211 2.770 0.208 - 1TET C5 6 4.152 2.898 0.179 - 1TET C6 7 4.172 3.009 0.269 - 1TET C7 8 4.065 3.095 0.312 - 1TET C8 9 4.092 3.210 0.389 - 1TET C9 10 4.228 3.238 0.422 - 1TET O2 11 4.263 3.342 0.506 - 1TET C10 12 4.393 3.405 0.490 - 1TET C11 13 4.329 3.145 0.383 - 1TET C12 14 4.299 3.040 0.304 - 1TET C13 15 3.925 3.058 0.282 - 1TET C14 16 3.875 2.936 0.321 - 1TET C15 17 3.735 2.908 0.329 - 1TET C16 18 3.650 3.008 0.297 - 1TET C17 19 3.693 3.133 0.252 - 1TET C18 20 3.834 3.151 0.235 - 1TET C19 21 3.586 3.235 0.225 - 1TET N1 22 3.597 3.289 0.090 - 1TET C20 23 3.584 3.353 0.330 - 1TET C21 24 4.074 2.908 0.061 - 1TET C22 25 4.057 2.797 -0.020 - 1TET H1 26 4.232 2.562 0.140 - 1TET H2 27 4.276 2.760 0.293 - 1TET H3 28 4.008 3.270 0.419 - 1TET H4 29 4.398 3.504 0.537 - 1TET H5 30 4.416 3.414 0.385 - 1TET H6 31 4.471 3.345 0.537 - 1TET H7 32 4.428 3.150 0.426 - 1TET H8 33 4.370 2.966 0.270 - 1TET H9 34 3.943 2.863 0.364 - 1TET H10 35 3.705 2.817 0.382 - 1TET H11 36 3.542 2.992 0.307 - 1TET H12 37 3.876 3.246 0.202 - 1TET H13 38 3.489 3.184 0.238 - 1TET H14 39 3.681 3.343 0.068 - 1TET H15 40 3.572 3.307 0.427 - 1TET H16 41 3.510 3.429 0.302 - 1TET H17 42 3.682 3.402 0.332 - 1TET H18 43 4.028 3.004 0.038 - 1TET H19 44 3.993 2.806 -0.108 - 2TET C23 45 3.519 3.259 -0.019 - 2TET O3 46 3.435 3.175 -0.014 - 2TET C24 47 3.538 3.322 -0.151 - 2TET C25 48 3.452 3.300 -0.258 - 2TET C26 49 3.467 3.365 -0.380 - 2TET C27 50 3.580 3.452 -0.404 - 2TET C28 51 3.604 3.514 -0.532 - 2TET C29 52 3.728 3.519 -0.607 - 2TET C30 53 3.720 3.580 -0.736 - 2TET C31 54 3.609 3.633 -0.795 - 2TET O4 55 3.618 3.667 -0.925 - 2TET C32 56 3.505 3.650 -1.006 - 2TET C33 57 3.490 3.632 -0.718 - 2TET C34 58 3.492 3.584 -0.594 - 2TET C35 59 3.855 3.452 -0.568 - 2TET C36 60 3.857 3.322 -0.509 - 2TET C37 61 3.981 3.265 -0.481 - 2TET C38 62 4.100 3.326 -0.511 - 2TET C39 63 4.103 3.449 -0.579 - 2TET C40 64 3.978 3.508 -0.605 - 2TET C41 65 4.233 3.520 -0.621 - 2TET N2 66 4.265 3.619 -0.520 - 2TET C42 67 4.227 3.589 -0.754 - 2TET C43 68 3.671 3.469 -0.300 - 2TET C44 69 3.642 3.412 -0.177 - 2TET H20 70 3.361 3.244 -0.240 - 2TET H21 71 3.398 3.346 -0.463 - 2TET H22 72 3.805 3.575 -0.804 - 2TET H23 73 3.539 3.642 -1.110 - 2TET H24 74 3.433 3.729 -0.985 - 2TET H25 75 3.463 3.551 -0.986 - 2TET H26 76 3.399 3.674 -0.760 - 2TET H27 77 3.403 3.591 -0.532 - 2TET H28 78 3.765 3.266 -0.498 - 2TET H29 79 3.985 3.161 -0.447 - 2TET H30 80 4.192 3.273 -0.490 - 2TET H31 81 3.984 3.603 -0.656 - 2TET H32 82 4.307 3.439 -0.626 - 2TET H33 83 4.190 3.677 -0.483 - 2TET H34 84 4.165 3.678 -0.744 - 2TET H35 85 4.183 3.525 -0.831 - 2TET H36 86 4.328 3.619 -0.786 - 2TET H37 87 3.747 3.544 -0.323 - 2TET H38 88 3.720 3.435 -0.104 - 3TET C45 89 4.390 3.657 -0.487 - 3TET O5 90 4.483 3.600 -0.546 - 3TET C46 91 4.397 3.748 -0.373 - 3TET C47 92 4.513 3.819 -0.329 - 3TET C48 93 4.503 3.902 -0.216 - 3TET C49 94 4.391 3.898 -0.132 - 3TET C50 95 4.386 3.976 -0.001 - 3TET C51 96 4.326 3.922 0.117 - 3TET C52 97 4.318 4.003 0.227 - 3TET C53 98 4.351 4.142 0.227 - 3TET O6 99 4.334 4.217 0.338 - 3TET C54 100 4.341 4.357 0.327 - 3TET C55 101 4.412 4.194 0.108 - 3TET C56 102 4.433 4.107 -0.002 - 3TET C57 103 4.297 3.780 0.144 - 3TET C58 104 4.380 3.673 0.098 - 3TET C59 105 4.348 3.536 0.120 - 3TET C60 106 4.224 3.511 0.179 - 3TET C61 107 4.147 3.610 0.235 - 3TET C62 108 4.179 3.746 0.213 - 3TET C63 109 4.016 3.573 0.302 - 3TET N3 110 3.907 3.653 0.248 - 3TET C64 111 4.023 3.615 0.451 - 3TET C65 112 4.282 3.826 -0.171 - 3TET C66 113 4.281 3.749 -0.291 - 3TET H39 114 4.610 3.801 -0.375 - 3TET H40 115 4.587 3.966 -0.192 - 3TET H41 116 4.282 3.960 0.319 - 3TET H42 117 4.324 4.408 0.423 - 3TET H43 118 4.262 4.398 0.262 - 3TET H44 119 4.438 4.383 0.285 - 3TET H45 120 4.448 4.295 0.099 - 3TET H46 121 4.485 4.147 -0.088 - 3TET H47 122 4.474 3.693 0.047 - 3TET H48 123 4.425 3.471 0.080 - 3TET H49 124 4.191 3.408 0.192 - 3TET H50 125 4.110 3.821 0.251 - 3TET H51 126 3.998 3.465 0.295 - 3TET H52 127 3.918 3.755 0.253 - 3TET H53 128 3.945 3.572 0.514 - 3TET H54 129 4.015 3.725 0.450 - 3TET H55 130 4.124 3.594 0.490 - 3TET H56 131 4.191 3.833 -0.111 - 3TET H57 132 4.190 3.693 -0.304 - 4TET C67 133 3.813 3.609 0.160 - 4TET O7 134 3.811 3.490 0.136 - 4TET C68 135 3.729 3.702 0.080 - 4TET C69 136 3.605 3.662 0.036 - 4TET C70 137 3.532 3.735 -0.058 - 4TET C71 138 3.581 3.861 -0.102 - 4TET C72 139 3.507 3.949 -0.190 - 4TET C73 140 3.480 4.086 -0.160 - 4TET C74 141 3.404 4.160 -0.260 - 4TET C75 142 3.346 4.101 -0.376 - 4TET O8 143 3.272 4.178 -0.460 - 4TET C76 144 3.185 4.112 -0.550 - 4TET C77 145 3.369 3.964 -0.393 - 4TET C78 146 3.447 3.890 -0.305 - 4TET C79 147 3.513 4.162 -0.039 - 4TET C80 148 3.568 4.290 -0.044 - 4TET C81 149 3.612 4.347 0.074 - 4TET C82 150 3.595 4.283 0.200 - 4TET C83 151 3.545 4.156 0.199 - 4TET C84 152 3.497 4.100 0.077 - 4TET C85 153 3.546 4.072 0.326 - 4TET N4 154 3.663 3.990 0.313 - 4TET C86 155 3.419 3.987 0.336 - 4TET C87 156 3.703 3.907 -0.050 - 4TET C88 157 3.774 3.826 0.036 - 4TET H58 158 3.557 3.570 0.067 - 4TET H59 159 3.448 3.685 -0.104 - 4TET H60 160 3.385 4.266 -0.249 - 4TET H61 161 3.136 4.025 -0.503 - 4TET H62 162 3.233 4.082 -0.643 - 4TET H63 163 3.101 4.178 -0.577 - 4TET H64 164 3.337 3.904 -0.477 - 4TET H65 165 3.471 3.787 -0.331 - 4TET H66 166 3.593 4.349 -0.133 - 4TET H67 167 3.671 4.438 0.085 - 4TET H68 168 3.640 4.327 0.289 - 4TET H69 169 3.451 4.002 0.077 - 4TET H70 170 3.541 4.140 0.412 - 4TET H71 171 3.666 3.924 0.234 - 4TET H72 172 3.392 3.960 0.438 - 4TET H73 173 3.433 3.892 0.284 - 4TET H74 174 3.338 4.039 0.285 - 4TET H75 175 3.752 4.000 -0.079 - 4TET H76 176 3.873 3.864 0.061 - 5CAP C89 177 3.996 2.475 -0.291 - 5CAP O9 178 3.996 2.587 -0.191 - 5CAP H77 179 3.914 2.499 -0.359 - 5CAP H78 180 3.986 2.373 -0.251 - 5CAP H79 181 4.088 2.480 -0.351 - 6CAP C90 182 4.008 4.242 0.413 - 6CAP C91 183 3.909 4.184 0.512 - 6CAP C92 184 3.870 4.293 0.604 - 6CAP C93 185 3.972 4.068 0.589 - 6CAP O10 186 3.786 4.141 0.449 - 6CAP C94 187 3.784 4.033 0.361 - 6CAP O11 188 3.878 3.966 0.321 - 6CAP H80 189 4.051 4.164 0.349 - 6CAP H81 190 4.092 4.285 0.468 - 6CAP H82 191 3.970 4.320 0.347 - 6CAP H83 192 3.958 4.334 0.655 - 6CAP H84 193 3.800 4.261 0.681 - 6CAP H85 194 3.816 4.374 0.554 - 6CAP H86 195 3.909 4.021 0.666 - 6CAP H87 196 3.998 3.988 0.519 - 6CAP H88 197 4.061 4.098 0.646 - 4.32584 4.32584 4.32584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 285400.0 - 197 - 1TET C1 1 3.809 2.641 0.618 - 1TET O1 2 3.715 2.558 0.627 - 1TET C2 3 3.887 2.644 0.493 - 1TET C3 4 4.012 2.718 0.483 - 1TET C4 5 4.076 2.728 0.368 - 1TET C5 6 4.031 2.666 0.252 - 1TET C6 7 4.101 2.674 0.126 - 1TET C7 8 4.156 2.794 0.069 - 1TET C8 9 4.219 2.793 -0.053 - 1TET C9 10 4.225 2.673 -0.134 - 1TET O2 11 4.289 2.669 -0.254 - 1TET C10 12 4.370 2.785 -0.291 - 1TET C11 13 4.168 2.558 -0.084 - 1TET C12 14 4.100 2.560 0.040 - 1TET C13 15 4.144 2.927 0.125 - 1TET C14 16 4.255 3.010 0.142 - 1TET C15 17 4.239 3.140 0.192 - 1TET C16 18 4.112 3.189 0.224 - 1TET C17 19 3.999 3.108 0.202 - 1TET C18 20 4.019 2.981 0.152 - 1TET C19 21 3.856 3.161 0.227 - 1TET N1 22 3.805 3.236 0.119 - 1TET C20 23 3.839 3.229 0.355 - 1TET C21 24 3.910 2.598 0.256 - 1TET C22 25 3.841 2.586 0.373 - 1TET H1 26 4.045 2.778 0.568 - 1TET H2 27 4.160 2.797 0.370 - 1TET H3 28 4.257 2.889 -0.088 - 1TET H4 29 4.417 2.764 -0.388 - 1TET H5 30 4.453 2.798 -0.221 - 1TET H6 31 4.311 2.875 -0.314 - 1TET H7 32 4.180 2.468 -0.141 - 1TET H8 33 4.056 2.466 0.070 - 1TET H9 34 4.357 2.976 0.127 - 1TET H10 35 4.326 3.200 0.220 - 1TET H11 36 4.092 3.286 0.268 - 1TET H12 37 3.939 2.911 0.136 - 1TET H13 38 3.796 3.070 0.240 - 1TET H14 39 3.824 3.336 0.114 - 1TET H15 40 3.877 3.168 0.438 - 1TET H16 41 3.733 3.253 0.371 - 1TET H17 42 3.891 3.326 0.353 - 1TET H18 43 3.869 2.543 0.171 - 1TET H19 44 3.755 2.519 0.374 - 2TET C23 45 3.722 3.188 0.026 - 2TET O3 46 3.673 3.076 0.039 - 2TET C24 47 3.693 3.259 -0.104 - 2TET C25 48 3.598 3.213 -0.198 - 2TET C26 49 3.582 3.281 -0.318 - 2TET C27 50 3.640 3.402 -0.349 - 2TET C28 51 3.605 3.473 -0.464 - 2TET C29 52 3.699 3.512 -0.560 - 2TET C30 53 3.657 3.572 -0.678 - 2TET C31 54 3.523 3.599 -0.706 - 2TET O4 55 3.489 3.656 -0.825 - 2TET C32 56 3.351 3.651 -0.869 - 2TET C33 57 3.427 3.558 -0.612 - 2TET C34 58 3.473 3.494 -0.495 - 2TET C35 59 3.841 3.488 -0.543 - 2TET C36 60 3.884 3.357 -0.525 - 2TET C37 61 4.022 3.332 -0.524 - 2TET C38 62 4.118 3.434 -0.546 - 2TET C39 63 4.078 3.564 -0.561 - 2TET C40 64 3.937 3.588 -0.564 - 2TET C41 65 4.173 3.677 -0.590 - 2TET N2 66 4.201 3.743 -0.465 - 2TET C42 67 4.124 3.776 -0.691 - 2TET C43 68 3.730 3.454 -0.254 - 2TET C44 69 3.756 3.376 -0.136 - 2TET H20 70 3.536 3.124 -0.187 - 2TET H21 71 3.518 3.239 -0.394 - 2TET H22 72 3.736 3.602 -0.745 - 2TET H23 73 3.315 3.559 -0.917 - 2TET H24 74 3.339 3.733 -0.940 - 2TET H25 75 3.289 3.675 -0.782 - 2TET H26 76 3.319 3.571 -0.622 - 2TET H27 77 3.402 3.453 -0.424 - 2TET H28 78 3.817 3.273 -0.510 - 2TET H29 79 4.051 3.229 -0.513 - 2TET H30 80 4.222 3.405 -0.544 - 2TET H31 81 3.902 3.685 -0.598 - 2TET H32 82 4.261 3.629 -0.637 - 2TET H33 83 4.117 3.774 -0.414 - 2TET H34 84 4.079 3.727 -0.777 - 2TET H35 85 4.210 3.831 -0.731 - 2TET H36 86 4.052 3.846 -0.649 - 2TET H37 87 3.786 3.545 -0.271 - 2TET H38 88 3.836 3.412 -0.070 - 3TET C45 89 4.317 3.798 -0.430 - 3TET O5 90 4.417 3.793 -0.501 - 3TET C46 91 4.319 3.875 -0.302 - 3TET C47 92 4.428 3.955 -0.260 - 3TET C48 93 4.426 4.020 -0.138 - 3TET C49 94 4.316 4.013 -0.056 - 3TET C50 95 4.317 4.084 0.070 - 3TET C51 96 4.280 4.030 0.192 - 3TET C52 97 4.289 4.110 0.308 - 3TET C53 98 4.325 4.243 0.301 - 3TET O6 99 4.318 4.310 0.422 - 3TET C54 100 4.311 4.450 0.417 - 3TET C55 101 4.358 4.302 0.184 - 3TET C56 102 4.355 4.219 0.065 - 3TET C57 103 4.248 3.892 0.212 - 3TET C58 104 4.342 3.789 0.176 - 3TET C59 105 4.313 3.656 0.188 - 3TET C60 106 4.187 3.619 0.247 - 3TET C61 107 4.097 3.718 0.291 - 3TET C62 108 4.131 3.856 0.284 - 3TET C63 109 3.968 3.670 0.354 - 3TET N3 110 3.859 3.720 0.268 - 3TET C64 111 3.948 3.726 0.493 - 3TET C65 112 4.204 3.943 -0.091 - 3TET C66 113 4.208 3.867 -0.213 - 3TET H39 114 4.517 3.962 -0.323 - 3TET H40 115 4.515 4.069 -0.102 - 3TET H41 116 4.262 4.070 0.406 - 3TET H42 117 4.235 4.470 0.341 - 3TET H43 118 4.410 4.487 0.391 - 3TET H44 119 4.279 4.495 0.511 - 3TET H45 120 4.385 4.406 0.178 - 3TET H46 121 4.392 4.266 -0.025 - 3TET H47 122 4.436 3.811 0.128 - 3TET H48 123 4.387 3.585 0.158 - 3TET H49 124 4.164 3.514 0.254 - 3TET H50 125 4.071 3.937 0.323 - 3TET H51 126 3.971 3.561 0.351 - 3TET H52 127 3.856 3.821 0.263 - 3TET H53 128 3.977 3.831 0.500 - 3TET H54 129 4.001 3.655 0.558 - 3TET H55 130 3.844 3.721 0.524 - 3TET H56 131 4.116 3.938 -0.028 - 3TET H57 132 4.112 3.819 -0.234 - 4TET C67 133 3.803 3.650 0.165 - 4TET O7 134 3.797 3.522 0.172 - 4TET C68 135 3.734 3.716 0.055 - 4TET C69 136 3.611 3.667 -0.000 - 4TET C70 137 3.550 3.735 -0.101 - 4TET C71 138 3.604 3.852 -0.154 - 4TET C72 139 3.548 3.922 -0.269 - 4TET C73 140 3.508 4.059 -0.273 - 4TET C74 141 3.456 4.114 -0.392 - 4TET C75 142 3.442 4.039 -0.506 - 4TET O8 143 3.404 4.108 -0.622 - 4TET C76 144 3.376 4.035 -0.740 - 4TET C77 145 3.478 3.906 -0.504 - 4TET C78 146 3.526 3.844 -0.388 - 4TET C79 147 3.542 4.154 -0.164 - 4TET C80 148 3.595 4.277 -0.183 - 4TET C81 149 3.625 4.363 -0.082 - 4TET C82 150 3.597 4.322 0.053 - 4TET C83 151 3.535 4.198 0.074 - 4TET C84 152 3.505 4.119 -0.033 - 4TET C85 153 3.518 4.149 0.215 - 4TET N4 154 3.626 4.054 0.246 - 4TET C86 155 3.387 4.077 0.246 - 4TET C87 156 3.724 3.902 -0.107 - 4TET C88 157 3.791 3.836 -0.004 - 4TET H58 158 3.574 3.570 0.033 - 4TET H59 159 3.458 3.691 -0.140 - 4TET H60 160 3.414 4.213 -0.407 - 4TET H61 161 3.471 4.020 -0.792 - 4TET H62 162 3.314 4.096 -0.806 - 4TET H63 163 3.323 3.945 -0.710 - 4TET H64 164 3.467 3.845 -0.593 - 4TET H65 165 3.550 3.739 -0.392 - 4TET H66 166 3.627 4.310 -0.281 - 4TET H67 167 3.685 4.448 -0.113 - 4TET H68 168 3.636 4.374 0.140 - 4TET H69 169 3.470 4.020 -0.007 - 4TET H70 170 3.526 4.230 0.288 - 4TET H71 171 3.626 3.964 0.198 - 4TET H72 172 3.301 4.131 0.208 - 4TET H73 173 3.376 4.061 0.354 - 4TET H74 174 3.377 3.981 0.193 - 4TET H75 175 3.768 3.991 -0.150 - 4TET H76 176 3.886 3.877 0.028 - 5CAP C89 177 3.775 2.716 0.840 - 5CAP O9 178 3.853 2.724 0.716 - 5CAP H77 179 3.669 2.712 0.815 - 5CAP H78 180 3.799 2.797 0.911 - 5CAP H79 181 3.789 2.618 0.886 - 6CAP C90 182 3.964 4.281 0.223 - 6CAP C91 183 3.890 4.281 0.357 - 6CAP C92 184 3.856 4.427 0.394 - 6CAP C93 185 3.974 4.220 0.467 - 6CAP O10 186 3.763 4.217 0.346 - 6CAP C94 187 3.747 4.095 0.289 - 6CAP O11 188 3.821 4.006 0.297 - 6CAP H80 189 3.898 4.322 0.148 - 6CAP H81 190 4.002 4.182 0.196 - 6CAP H82 191 4.042 4.359 0.234 - 6CAP H83 192 3.788 4.429 0.479 - 6CAP H84 193 3.794 4.463 0.311 - 6CAP H85 194 3.948 4.476 0.427 - 6CAP H86 195 4.000 4.115 0.448 - 6CAP H87 196 4.067 4.277 0.472 - 6CAP H88 197 3.925 4.223 0.564 - 4.31236 4.31236 4.31236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286000.0 - 197 - 1TET C1 1 3.979 2.526 -0.182 - 1TET O1 2 4.041 2.421 -0.190 - 1TET C2 3 4.047 2.637 -0.111 - 1TET C3 4 4.176 2.627 -0.061 - 1TET C4 5 4.236 2.732 0.011 - 1TET C5 6 4.160 2.850 0.041 - 1TET C6 7 4.215 2.958 0.125 - 1TET C7 8 4.142 3.029 0.224 - 1TET C8 9 4.217 3.123 0.301 - 1TET C9 10 4.348 3.153 0.276 - 1TET O2 11 4.410 3.245 0.360 - 1TET C10 12 4.543 3.297 0.328 - 1TET C11 13 4.409 3.095 0.161 - 1TET C12 14 4.344 2.999 0.087 - 1TET C13 15 4.000 3.001 0.273 - 1TET C14 16 3.964 2.871 0.316 - 1TET C15 17 3.832 2.845 0.357 - 1TET C16 18 3.737 2.956 0.358 - 1TET C17 19 3.774 3.085 0.321 - 1TET C18 20 3.906 3.104 0.275 - 1TET C19 21 3.677 3.199 0.323 - 1TET N1 22 3.670 3.252 0.187 - 1TET C20 23 3.730 3.307 0.422 - 1TET C21 24 4.030 2.859 -0.006 - 1TET C22 25 3.976 2.754 -0.081 - 1TET H1 26 4.236 2.538 -0.081 - 1TET H2 27 4.333 2.729 0.058 - 1TET H3 28 4.169 3.160 0.391 - 1TET H4 29 4.573 3.363 0.410 - 1TET H5 30 4.542 3.360 0.238 - 1TET H6 31 4.618 3.220 0.314 - 1TET H7 32 4.507 3.134 0.134 - 1TET H8 33 4.399 2.948 0.008 - 1TET H9 34 4.037 2.791 0.309 - 1TET H10 35 3.803 2.749 0.397 - 1TET H11 36 3.643 2.930 0.404 - 1TET H12 37 3.927 3.201 0.230 - 1TET H13 38 3.581 3.155 0.350 - 1TET H14 39 3.719 3.340 0.174 - 1TET H15 40 3.721 3.277 0.526 - 1TET H16 41 3.673 3.399 0.403 - 1TET H17 42 3.836 3.328 0.405 - 1TET H18 43 3.963 2.942 0.012 - 1TET H19 44 3.871 2.766 -0.104 - 2TET C23 45 3.595 3.202 0.083 - 2TET O3 46 3.526 3.105 0.098 - 2TET C24 47 3.569 3.276 -0.044 - 2TET C25 48 3.466 3.250 -0.135 - 2TET C26 49 3.463 3.306 -0.264 - 2TET C27 50 3.557 3.397 -0.304 - 2TET C28 51 3.545 3.454 -0.442 - 2TET C29 52 3.645 3.454 -0.538 - 2TET C30 53 3.615 3.503 -0.664 - 2TET C31 54 3.492 3.558 -0.694 - 2TET O4 55 3.485 3.614 -0.821 - 2TET C32 56 3.358 3.646 -0.872 - 2TET C33 57 3.388 3.563 -0.600 - 2TET C34 58 3.414 3.506 -0.473 - 2TET C35 59 3.785 3.407 -0.517 - 2TET C36 60 3.809 3.286 -0.445 - 2TET C37 61 3.934 3.249 -0.409 - 2TET C38 62 4.041 3.326 -0.450 - 2TET C39 63 4.024 3.442 -0.520 - 2TET C40 64 3.893 3.480 -0.556 - 2TET C41 65 4.145 3.521 -0.562 - 2TET N2 66 4.170 3.618 -0.458 - 2TET C42 67 4.132 3.597 -0.692 - 2TET C43 68 3.658 3.434 -0.212 - 2TET C44 69 3.665 3.373 -0.086 - 2TET H20 70 3.391 3.177 -0.108 - 2TET H21 71 3.384 3.276 -0.333 - 2TET H22 72 3.684 3.482 -0.745 - 2TET H23 73 3.287 3.563 -0.871 - 2TET H24 74 3.368 3.679 -0.976 - 2TET H25 75 3.315 3.729 -0.813 - 2TET H26 76 3.292 3.613 -0.614 - 2TET H27 77 3.331 3.507 -0.404 - 2TET H28 78 3.724 3.221 -0.427 - 2TET H29 79 3.955 3.156 -0.358 - 2TET H30 80 4.142 3.297 -0.429 - 2TET H31 81 3.879 3.566 -0.620 - 2TET H32 82 4.237 3.461 -0.564 - 2TET H33 83 4.091 3.648 -0.401 - 2TET H34 84 4.223 3.652 -0.719 - 2TET H35 85 4.056 3.674 -0.686 - 2TET H36 86 4.108 3.527 -0.772 - 2TET H37 87 3.737 3.505 -0.236 - 2TET H38 88 3.753 3.397 -0.027 - 3TET C45 89 4.296 3.665 -0.416 - 3TET O5 90 4.397 3.635 -0.477 - 3TET C46 91 4.310 3.755 -0.294 - 3TET C47 92 4.439 3.790 -0.248 - 3TET C48 93 4.454 3.873 -0.135 - 3TET C49 94 4.342 3.913 -0.062 - 3TET C50 95 4.352 3.993 0.058 - 3TET C51 96 4.317 3.946 0.192 - 3TET C52 97 4.339 4.036 0.300 - 3TET C53 98 4.390 4.164 0.281 - 3TET O6 99 4.385 4.228 0.402 - 3TET C54 100 4.390 4.370 0.397 - 3TET C55 101 4.422 4.211 0.151 - 3TET C56 102 4.403 4.122 0.041 - 3TET C57 103 4.278 3.809 0.228 - 3TET C58 104 4.352 3.701 0.184 - 3TET C59 105 4.307 3.570 0.209 - 3TET C60 106 4.188 3.549 0.278 - 3TET C61 107 4.107 3.652 0.319 - 3TET C62 108 4.157 3.778 0.299 - 3TET C63 109 3.975 3.621 0.384 - 3TET N3 110 3.880 3.695 0.305 - 3TET C64 111 3.952 3.665 0.524 - 3TET C65 112 4.212 3.873 -0.101 - 3TET C66 113 4.200 3.794 -0.216 - 3TET H39 114 4.528 3.749 -0.293 - 3TET H40 115 4.552 3.900 -0.099 - 3TET H41 116 4.302 4.004 0.398 - 3TET H42 117 4.494 4.404 0.397 - 3TET H43 118 4.347 4.413 0.487 - 3TET H44 119 4.339 4.413 0.309 - 3TET H45 120 4.462 4.311 0.134 - 3TET H46 121 4.425 4.164 -0.056 - 3TET H47 122 4.441 3.727 0.125 - 3TET H48 123 4.364 3.489 0.165 - 3TET H49 124 4.158 3.445 0.285 - 3TET H50 125 4.094 3.860 0.331 - 3TET H51 126 3.954 3.515 0.382 - 3TET H52 127 3.879 3.796 0.322 - 3TET H53 128 4.036 3.648 0.592 - 3TET H54 129 3.868 3.613 0.569 - 3TET H55 130 3.920 3.771 0.530 - 3TET H56 131 4.127 3.908 -0.042 - 3TET H57 132 4.101 3.762 -0.244 - 4TET C67 133 3.822 3.639 0.193 - 4TET O7 134 3.805 3.518 0.175 - 4TET C68 135 3.754 3.723 0.088 - 4TET C69 136 3.641 3.677 0.011 - 4TET C70 137 3.584 3.749 -0.096 - 4TET C71 138 3.631 3.881 -0.122 - 4TET C72 139 3.567 3.958 -0.230 - 4TET C73 140 3.554 4.102 -0.230 - 4TET C74 141 3.489 4.159 -0.342 - 4TET C75 142 3.440 4.088 -0.452 - 4TET O8 143 3.376 4.157 -0.552 - 4TET C76 144 3.357 4.095 -0.681 - 4TET C77 145 3.462 3.950 -0.458 - 4TET C78 146 3.513 3.890 -0.343 - 4TET C79 147 3.584 4.193 -0.111 - 4TET C80 148 3.664 4.302 -0.128 - 4TET C81 149 3.693 4.387 -0.023 - 4TET C82 150 3.640 4.360 0.097 - 4TET C83 151 3.557 4.249 0.121 - 4TET C84 152 3.525 4.170 0.011 - 4TET C85 153 3.525 4.221 0.262 - 4TET N4 154 3.595 4.102 0.311 - 4TET C86 155 3.380 4.203 0.276 - 4TET C87 156 3.744 3.928 -0.049 - 4TET C88 157 3.799 3.850 0.053 - 4TET H58 158 3.590 3.588 0.046 - 4TET H59 159 3.491 3.714 -0.137 - 4TET H60 160 3.466 4.264 -0.332 - 4TET H61 161 3.266 4.033 -0.671 - 4TET H62 162 3.448 4.042 -0.710 - 4TET H63 163 3.339 4.172 -0.756 - 4TET H64 164 3.422 3.892 -0.541 - 4TET H65 165 3.524 3.783 -0.348 - 4TET H66 166 3.708 4.313 -0.227 - 4TET H67 167 3.771 4.461 -0.038 - 4TET H68 168 3.660 4.425 0.182 - 4TET H69 169 3.469 4.079 0.031 - 4TET H70 170 3.549 4.302 0.331 - 4TET H71 171 3.567 4.013 0.272 - 4TET H72 172 3.348 4.106 0.239 - 4TET H73 173 3.320 4.288 0.241 - 4TET H74 174 3.356 4.189 0.382 - 4TET H75 175 3.785 4.028 -0.049 - 4TET H76 176 3.885 3.889 0.107 - 5CAP C89 177 3.764 2.439 -0.234 - 5CAP O9 178 3.851 2.552 -0.222 - 5CAP H77 179 3.815 2.343 -0.246 - 5CAP H78 180 3.705 2.463 -0.323 - 5CAP H79 181 3.704 2.426 -0.144 - 6CAP C90 182 3.998 4.199 0.224 - 6CAP C91 183 3.936 4.240 0.362 - 6CAP C92 184 3.964 4.388 0.384 - 6CAP C93 185 4.003 4.167 0.477 - 6CAP O10 186 3.788 4.227 0.364 - 6CAP C94 187 3.731 4.107 0.341 - 6CAP O11 188 3.788 4.003 0.336 - 6CAP H80 189 3.954 4.259 0.144 - 6CAP H81 190 3.981 4.093 0.201 - 6CAP H82 191 4.105 4.217 0.226 - 6CAP H83 192 4.070 4.403 0.405 - 6CAP H84 193 3.908 4.425 0.470 - 6CAP H85 194 3.931 4.453 0.301 - 6CAP H86 195 4.112 4.161 0.461 - 6CAP H87 196 3.980 4.214 0.573 - 6CAP H88 197 3.966 4.064 0.482 - 4.32509 4.32509 4.32509 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286200.0 - 197 - 1TET C1 1 3.889 3.225 0.677 - 1TET O1 2 3.812 3.192 0.758 - 1TET C2 3 3.955 3.120 0.594 - 1TET C3 4 4.056 3.147 0.496 - 1TET C4 5 4.119 3.042 0.427 - 1TET C5 6 4.077 2.905 0.439 - 1TET C6 7 4.144 2.801 0.370 - 1TET C7 8 4.176 2.800 0.230 - 1TET C8 9 4.248 2.690 0.174 - 1TET C9 10 4.273 2.573 0.254 - 1TET O2 11 4.347 2.461 0.213 - 1TET C10 12 4.324 2.421 0.080 - 1TET C11 13 4.229 2.570 0.384 - 1TET C12 14 4.164 2.681 0.437 - 1TET C13 15 4.134 2.909 0.136 - 1TET C14 16 4.225 2.992 0.068 - 1TET C15 17 4.182 3.101 -0.004 - 1TET C16 18 4.043 3.125 -0.017 - 1TET C17 19 3.948 3.044 0.048 - 1TET C18 20 3.999 2.940 0.127 - 1TET C19 21 3.796 3.067 0.043 - 1TET N1 22 3.768 3.155 -0.069 - 1TET C20 23 3.750 3.128 0.174 - 1TET C21 24 3.972 2.886 0.529 - 1TET C22 25 3.917 2.986 0.603 - 1TET H1 26 4.089 3.246 0.468 - 1TET H2 27 4.197 3.066 0.356 - 1TET H3 28 4.281 2.694 0.072 - 1TET H4 29 4.219 2.405 0.059 - 1TET H5 30 4.381 2.329 0.062 - 1TET H6 31 4.357 2.493 0.005 - 1TET H7 32 4.261 2.488 0.448 - 1TET H8 33 4.139 2.682 0.543 - 1TET H9 34 4.334 2.983 0.078 - 1TET H10 35 4.246 3.169 -0.059 - 1TET H11 36 4.022 3.208 -0.083 - 1TET H12 37 3.926 2.883 0.185 - 1TET H13 38 3.749 2.968 0.032 - 1TET H14 39 3.789 3.252 -0.049 - 1TET H15 40 3.766 3.057 0.254 - 1TET H16 41 3.643 3.151 0.167 - 1TET H17 42 3.802 3.223 0.189 - 1TET H18 43 3.934 2.785 0.544 - 1TET H19 44 3.835 2.953 0.668 - 2TET C23 45 3.745 3.122 -0.202 - 2TET O3 46 3.739 3.003 -0.234 - 2TET C24 47 3.718 3.221 -0.305 - 2TET C25 48 3.779 3.350 -0.304 - 2TET C26 49 3.745 3.450 -0.393 - 2TET C27 50 3.653 3.415 -0.495 - 2TET C28 51 3.612 3.513 -0.588 - 2TET C29 52 3.709 3.594 -0.657 - 2TET C30 53 3.658 3.704 -0.722 - 2TET C31 54 3.520 3.732 -0.737 - 2TET O4 55 3.467 3.835 -0.810 - 2TET C32 56 3.552 3.930 -0.867 - 2TET C33 57 3.425 3.653 -0.673 - 2TET C34 58 3.472 3.544 -0.598 - 2TET C35 59 3.858 3.569 -0.663 - 2TET C36 60 3.910 3.439 -0.678 - 2TET C37 61 4.044 3.417 -0.687 - 2TET C38 62 4.132 3.523 -0.698 - 2TET C39 63 4.085 3.652 -0.693 - 2TET C40 64 3.951 3.674 -0.671 - 2TET C41 65 4.181 3.771 -0.704 - 2TET N2 66 4.185 3.826 -0.568 - 2TET C42 67 4.134 3.874 -0.811 - 2TET C43 68 3.588 3.289 -0.499 - 2TET C44 69 3.621 3.196 -0.406 - 2TET H20 70 3.857 3.365 -0.229 - 2TET H21 71 3.787 3.548 -0.379 - 2TET H22 72 3.726 3.771 -0.773 - 2TET H23 73 3.630 3.889 -0.932 - 2TET H24 74 3.597 3.987 -0.786 - 2TET H25 75 3.498 4.004 -0.925 - 2TET H26 76 3.316 3.666 -0.677 - 2TET H27 77 3.401 3.490 -0.535 - 2TET H28 78 3.842 3.354 -0.691 - 2TET H29 79 4.087 3.318 -0.702 - 2TET H30 80 4.237 3.507 -0.726 - 2TET H31 81 3.914 3.776 -0.672 - 2TET H32 82 4.278 3.735 -0.740 - 2TET H33 83 4.105 3.808 -0.507 - 2TET H34 84 4.036 3.919 -0.795 - 2TET H35 85 4.139 3.827 -0.910 - 2TET H36 86 4.202 3.960 -0.811 - 2TET H37 87 3.507 3.275 -0.569 - 2TET H38 88 3.572 3.100 -0.395 - 3TET C45 89 4.292 3.896 -0.512 - 3TET O5 90 4.389 3.913 -0.583 - 3TET C46 91 4.285 3.953 -0.380 - 3TET C47 92 4.390 4.037 -0.329 - 3TET C48 93 4.395 4.075 -0.194 - 3TET C49 94 4.300 4.031 -0.107 - 3TET C50 95 4.298 4.066 0.036 - 3TET C51 96 4.272 3.969 0.135 - 3TET C52 97 4.267 4.006 0.275 - 3TET C53 98 4.290 4.143 0.316 - 3TET O6 99 4.290 4.175 0.451 - 3TET C54 100 4.279 4.314 0.485 - 3TET C55 101 4.312 4.241 0.210 - 3TET C56 102 4.317 4.197 0.080 - 3TET C57 103 4.265 3.824 0.114 - 3TET C58 104 4.370 3.761 0.049 - 3TET C59 105 4.369 3.626 0.026 - 3TET C60 106 4.258 3.550 0.066 - 3TET C61 107 4.150 3.614 0.129 - 3TET C62 108 4.155 3.750 0.155 - 3TET C63 109 4.032 3.528 0.179 - 3TET N3 110 3.905 3.590 0.157 - 3TET C64 111 4.044 3.514 0.330 - 3TET C65 112 4.193 3.947 -0.152 - 3TET C66 113 4.188 3.904 -0.288 - 3TET H39 114 4.473 4.077 -0.388 - 3TET H40 115 4.472 4.141 -0.157 - 3TET H41 116 4.250 3.936 0.356 - 3TET H42 117 4.235 4.318 0.585 - 3TET H43 118 4.221 4.372 0.413 - 3TET H44 119 4.376 4.364 0.496 - 3TET H45 120 4.341 4.344 0.226 - 3TET H46 121 4.332 4.272 0.003 - 3TET H47 122 4.451 3.824 0.012 - 3TET H48 123 4.451 3.577 -0.025 - 3TET H49 124 4.253 3.442 0.050 - 3TET H50 125 4.073 3.798 0.209 - 3TET H51 126 4.045 3.428 0.139 - 3TET H52 127 3.882 3.682 0.192 - 3TET H53 128 3.996 3.599 0.379 - 3TET H54 129 4.146 3.497 0.363 - 3TET H55 130 3.979 3.430 0.361 - 3TET H56 131 4.115 3.917 -0.083 - 3TET H57 132 4.103 3.840 -0.310 - 4TET C67 133 3.822 3.540 0.056 - 4TET O7 134 3.835 3.430 0.009 - 4TET C68 135 3.732 3.641 -0.010 - 4TET C69 136 3.614 3.600 -0.073 - 4TET C70 137 3.539 3.695 -0.144 - 4TET C71 138 3.573 3.829 -0.150 - 4TET C72 139 3.499 3.923 -0.234 - 4TET C73 140 3.461 4.054 -0.197 - 4TET C74 141 3.384 4.129 -0.290 - 4TET C75 142 3.366 4.085 -0.425 - 4TET O8 143 3.304 4.169 -0.511 - 4TET C76 144 3.333 4.156 -0.652 - 4TET C77 145 3.415 3.958 -0.460 - 4TET C78 146 3.474 3.878 -0.362 - 4TET C79 147 3.483 4.112 -0.065 - 4TET C80 148 3.527 4.246 -0.060 - 4TET C81 149 3.564 4.304 0.062 - 4TET C82 150 3.559 4.225 0.181 - 4TET C83 151 3.511 4.095 0.179 - 4TET C84 152 3.472 4.042 0.054 - 4TET C85 153 3.502 4.013 0.310 - 4TET N4 154 3.594 3.896 0.286 - 4TET C86 155 3.359 3.961 0.331 - 4TET C87 156 3.689 3.870 -0.083 - 4TET C88 157 3.765 3.779 -0.007 - 4TET H58 158 3.582 3.499 -0.092 - 4TET H59 159 3.456 3.653 -0.200 - 4TET H60 160 3.339 4.225 -0.270 - 4TET H61 161 3.441 4.150 -0.663 - 4TET H62 162 3.302 4.247 -0.705 - 4TET H63 163 3.289 4.067 -0.696 - 4TET H64 164 3.401 3.924 -0.563 - 4TET H65 165 3.500 3.777 -0.394 - 4TET H66 166 3.538 4.310 -0.147 - 4TET H67 167 3.599 4.406 0.071 - 4TET H68 168 3.588 4.272 0.275 - 4TET H69 169 3.428 3.943 0.045 - 4TET H70 170 3.535 4.068 0.399 - 4TET H71 171 3.594 3.849 0.195 - 4TET H72 172 3.346 3.922 0.433 - 4TET H73 173 3.328 3.879 0.266 - 4TET H74 174 3.292 4.048 0.326 - 4TET H75 175 3.722 3.973 -0.084 - 4TET H76 176 3.851 3.815 0.047 - 5CAP C89 177 3.879 3.458 0.749 - 5CAP O9 178 3.940 3.352 0.665 - 5CAP H77 179 3.769 3.461 0.741 - 5CAP H78 180 3.919 3.556 0.722 - 5CAP H79 181 3.900 3.445 0.854 - 6CAP C90 182 3.867 4.107 0.584 - 6CAP C91 183 3.853 3.966 0.525 - 6CAP C92 184 3.815 3.871 0.634 - 6CAP C93 185 3.985 3.922 0.460 - 6CAP O10 186 3.753 3.985 0.426 - 6CAP C94 187 3.715 3.890 0.341 - 6CAP O11 188 3.780 3.791 0.304 - 6CAP H80 189 3.937 4.102 0.668 - 6CAP H81 190 3.777 4.146 0.633 - 6CAP H82 191 3.902 4.176 0.506 - 6CAP H83 192 3.832 3.766 0.609 - 6CAP H84 193 3.708 3.884 0.655 - 6CAP H85 194 3.880 3.882 0.722 - 6CAP H86 195 4.006 3.815 0.474 - 6CAP H87 196 3.985 3.950 0.354 - 6CAP H88 197 4.064 3.977 0.514 - 4.32783 4.32783 4.32783 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 287800.0 - 197 - 1TET C1 1 3.808 3.056 0.628 - 1TET O1 2 3.701 3.028 0.686 - 1TET C2 3 3.879 2.957 0.548 - 1TET C3 4 4.009 2.978 0.488 - 1TET C4 5 4.066 2.901 0.397 - 1TET C5 6 3.994 2.787 0.355 - 1TET C6 7 4.045 2.706 0.244 - 1TET C7 8 4.094 2.757 0.121 - 1TET C8 9 4.142 2.670 0.027 - 1TET C9 10 4.141 2.533 0.046 - 1TET O2 11 4.177 2.466 -0.065 - 1TET C10 12 4.192 2.324 -0.064 - 1TET C11 13 4.111 2.479 0.171 - 1TET C12 14 4.059 2.564 0.271 - 1TET C13 15 4.099 2.895 0.093 - 1TET C14 16 4.216 2.961 0.047 - 1TET C15 17 4.220 3.101 0.019 - 1TET C16 18 4.102 3.174 0.036 - 1TET C17 19 3.985 3.109 0.068 - 1TET C18 20 3.986 2.974 0.104 - 1TET C19 21 3.856 3.188 0.082 - 1TET N1 22 3.835 3.264 -0.040 - 1TET C20 23 3.862 3.284 0.204 - 1TET C21 24 3.873 2.752 0.417 - 1TET C22 25 3.812 2.838 0.511 - 1TET H1 26 4.059 3.062 0.535 - 1TET H2 27 4.163 2.930 0.359 - 1TET H3 28 4.185 2.703 -0.068 - 1TET H4 29 4.239 2.297 -0.159 - 1TET H5 30 4.101 2.264 -0.051 - 1TET H6 31 4.260 2.300 0.018 - 1TET H7 32 4.115 2.372 0.194 - 1TET H8 33 4.037 2.518 0.366 - 1TET H9 34 4.308 2.904 0.032 - 1TET H10 35 4.311 3.144 -0.021 - 1TET H11 36 4.111 3.282 0.022 - 1TET H12 37 3.896 2.925 0.138 - 1TET H13 38 3.772 3.118 0.098 - 1TET H14 39 3.872 3.359 -0.040 - 1TET H15 40 3.858 3.233 0.300 - 1TET H16 41 3.783 3.361 0.200 - 1TET H17 42 3.957 3.335 0.195 - 1TET H18 43 3.821 2.660 0.390 - 1TET H19 44 3.712 2.830 0.551 - 2TET C23 45 3.755 3.231 -0.144 - 2TET O3 46 3.692 3.129 -0.129 - 2TET C24 47 3.732 3.321 -0.257 - 2TET C25 48 3.799 3.447 -0.274 - 2TET C26 49 3.778 3.521 -0.384 - 2TET C27 50 3.690 3.478 -0.483 - 2TET C28 51 3.666 3.548 -0.606 - 2TET C29 52 3.774 3.589 -0.684 - 2TET C30 53 3.744 3.653 -0.808 - 2TET C31 54 3.612 3.666 -0.861 - 2TET O4 55 3.591 3.704 -0.992 - 2TET C32 56 3.461 3.683 -1.047 - 2TET C33 57 3.506 3.612 -0.776 - 2TET C34 58 3.533 3.561 -0.651 - 2TET C35 59 3.917 3.560 -0.662 - 2TET C36 60 3.952 3.426 -0.631 - 2TET C37 61 4.089 3.389 -0.621 - 2TET C38 62 4.185 3.490 -0.630 - 2TET C39 63 4.150 3.623 -0.656 - 2TET C40 64 4.014 3.661 -0.677 - 2TET C41 65 4.263 3.721 -0.666 - 2TET N2 66 4.253 3.806 -0.551 - 2TET C42 67 4.251 3.804 -0.793 - 2TET C43 68 3.619 3.357 -0.464 - 2TET C44 69 3.637 3.277 -0.349 - 2TET H20 70 3.865 3.489 -0.199 - 2TET H21 71 3.837 3.611 -0.397 - 2TET H22 72 3.824 3.683 -0.875 - 2TET H23 73 3.387 3.739 -0.990 - 2TET H24 74 3.444 3.575 -1.045 - 2TET H25 75 3.457 3.711 -1.152 - 2TET H26 76 3.405 3.604 -0.813 - 2TET H27 77 3.446 3.543 -0.589 - 2TET H28 78 3.879 3.346 -0.631 - 2TET H29 79 4.114 3.284 -0.611 - 2TET H30 80 4.289 3.458 -0.634 - 2TET H31 81 3.991 3.765 -0.699 - 2TET H32 82 4.357 3.665 -0.661 - 2TET H33 83 4.164 3.800 -0.501 - 2TET H34 84 4.270 3.737 -0.878 - 2TET H35 85 4.330 3.879 -0.802 - 2TET H36 86 4.156 3.853 -0.813 - 2TET H37 87 3.546 3.332 -0.541 - 2TET H38 88 3.583 3.183 -0.343 - 3TET C45 89 4.367 3.873 -0.498 - 3TET O5 90 4.476 3.857 -0.552 - 3TET C46 91 4.360 3.947 -0.372 - 3TET C47 92 4.471 4.011 -0.320 - 3TET C48 93 4.466 4.079 -0.190 - 3TET C49 94 4.343 4.083 -0.122 - 3TET C50 95 4.340 4.151 0.011 - 3TET C51 96 4.319 4.080 0.133 - 3TET C52 97 4.298 4.152 0.251 - 3TET C53 98 4.309 4.296 0.251 - 3TET O6 99 4.295 4.373 0.366 - 3TET C54 100 4.331 4.319 0.493 - 3TET C55 101 4.334 4.359 0.132 - 3TET C56 102 4.367 4.291 0.013 - 3TET C57 103 4.321 3.934 0.140 - 3TET C58 104 4.433 3.861 0.095 - 3TET C59 105 4.434 3.725 0.114 - 3TET C60 106 4.326 3.652 0.172 - 3TET C61 107 4.212 3.727 0.217 - 3TET C62 108 4.212 3.868 0.205 - 3TET C63 109 4.098 3.656 0.285 - 3TET N3 110 3.980 3.703 0.208 - 3TET C64 111 4.088 3.691 0.433 - 3TET C65 112 4.230 4.017 -0.174 - 3TET C66 113 4.232 3.966 -0.305 - 3TET H39 114 4.564 4.001 -0.376 - 3TET H40 115 4.555 4.115 -0.139 - 3TET H41 116 4.280 4.101 0.345 - 3TET H42 117 4.344 4.402 0.563 - 3TET H43 118 4.424 4.262 0.487 - 3TET H44 119 4.253 4.256 0.536 - 3TET H45 120 4.347 4.466 0.127 - 3TET H46 121 4.386 4.345 -0.079 - 3TET H47 122 4.511 3.907 0.036 - 3TET H48 123 4.514 3.669 0.065 - 3TET H49 124 4.318 3.545 0.184 - 3TET H50 125 4.129 3.929 0.239 - 3TET H51 126 4.119 3.549 0.276 - 3TET H52 127 3.921 3.778 0.247 - 3TET H53 128 3.998 3.641 0.471 - 3TET H54 129 4.081 3.799 0.447 - 3TET H55 130 4.170 3.647 0.491 - 3TET H56 131 4.133 4.020 -0.129 - 3TET H57 132 4.140 3.921 -0.340 - 4TET C67 133 3.923 3.633 0.103 - 4TET O7 134 3.982 3.536 0.059 - 4TET C68 135 3.800 3.690 0.033 - 4TET C69 136 3.685 3.609 -0.005 - 4TET C70 137 3.583 3.664 -0.080 - 4TET C71 138 3.589 3.794 -0.123 - 4TET C72 139 3.469 3.843 -0.209 - 4TET C73 140 3.399 3.960 -0.188 - 4TET C74 141 3.296 4.000 -0.278 - 4TET C75 142 3.267 3.925 -0.392 - 4TET O8 143 3.167 3.971 -0.476 - 4TET C76 144 3.033 3.988 -0.424 - 4TET C77 145 3.344 3.813 -0.414 - 4TET C78 146 3.443 3.775 -0.330 - 4TET C79 147 3.430 4.058 -0.080 - 4TET C80 148 3.458 4.193 -0.108 - 4TET C81 149 3.493 4.287 -0.007 - 4TET C82 150 3.493 4.249 0.128 - 4TET C83 151 3.471 4.110 0.156 - 4TET C84 152 3.442 4.014 0.055 - 4TET C85 153 3.502 4.065 0.298 - 4TET N4 154 3.615 3.972 0.292 - 4TET C86 155 3.381 4.001 0.366 - 4TET C87 156 3.701 3.871 -0.088 - 4TET C88 157 3.809 3.821 -0.012 - 4TET H58 158 3.677 3.504 0.023 - 4TET H59 159 3.500 3.598 -0.103 - 4TET H60 160 3.241 4.092 -0.259 - 4TET H61 161 2.961 4.010 -0.502 - 4TET H62 162 3.026 4.068 -0.350 - 4TET H63 163 2.999 3.898 -0.372 - 4TET H64 164 3.332 3.744 -0.498 - 4TET H65 165 3.500 3.684 -0.347 - 4TET H66 166 3.464 4.227 -0.211 - 4TET H67 167 3.499 4.388 -0.049 - 4TET H68 168 3.509 4.323 0.206 - 4TET H69 169 3.430 3.910 0.084 - 4TET H70 170 3.518 4.159 0.352 - 4TET H71 171 3.642 3.934 0.201 - 4TET H72 172 3.309 4.081 0.380 - 4TET H73 173 3.412 3.960 0.462 - 4TET H74 174 3.344 3.920 0.301 - 4TET H75 175 3.701 3.975 -0.121 - 4TET H76 176 3.898 3.873 0.021 - 5CAP C89 177 3.820 3.283 0.709 - 5CAP O9 178 3.868 3.179 0.625 - 5CAP H77 179 3.794 3.253 0.811 - 5CAP H78 180 3.733 3.332 0.664 - 5CAP H79 181 3.905 3.350 0.712 - 6CAP C90 182 3.848 3.917 0.654 - 6CAP C91 183 3.820 4.050 0.584 - 6CAP C92 184 3.945 4.113 0.513 - 6CAP C93 185 3.791 4.157 0.691 - 6CAP O10 186 3.701 4.039 0.505 - 6CAP C94 187 3.721 3.974 0.382 - 6CAP O11 188 3.814 3.906 0.358 - 6CAP H80 189 3.876 3.833 0.589 - 6CAP H81 190 3.766 3.882 0.717 - 6CAP H82 191 3.931 3.942 0.719 - 6CAP H83 192 3.917 4.193 0.443 - 6CAP H84 193 4.001 4.038 0.457 - 6CAP H85 194 4.017 4.158 0.581 - 6CAP H86 195 3.767 4.251 0.641 - 6CAP H87 196 3.702 4.125 0.747 - 6CAP H88 197 3.866 4.181 0.767 - 4.32060 4.32060 4.32060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288000.0 - 197 - 1TET C1 1 3.898 3.039 0.678 - 1TET O1 2 3.857 2.921 0.703 - 1TET C2 3 3.982 3.054 0.559 - 1TET C3 4 4.033 3.180 0.519 - 1TET C4 5 4.111 3.204 0.406 - 1TET C5 6 4.149 3.092 0.328 - 1TET C6 7 4.239 3.123 0.209 - 1TET C7 8 4.213 3.085 0.077 - 1TET C8 9 4.317 3.099 -0.020 - 1TET C9 10 4.440 3.163 0.013 - 1TET O2 11 4.541 3.159 -0.080 - 1TET C10 12 4.672 3.161 -0.029 - 1TET C11 13 4.456 3.205 0.144 - 1TET C12 14 4.356 3.184 0.241 - 1TET C13 15 4.083 3.028 0.038 - 1TET C14 16 4.070 2.915 -0.040 - 1TET C15 17 3.947 2.859 -0.078 - 1TET C16 18 3.827 2.909 -0.023 - 1TET C17 19 3.835 3.022 0.060 - 1TET C18 20 3.960 3.080 0.084 - 1TET C19 21 3.708 3.077 0.118 - 1TET N1 22 3.661 3.192 0.033 - 1TET C20 23 3.726 3.130 0.264 - 1TET C21 24 4.090 2.965 0.358 - 1TET C22 25 4.010 2.946 0.478 - 1TET H1 26 4.027 3.258 0.595 - 1TET H2 27 4.135 3.308 0.385 - 1TET H3 28 4.294 3.072 -0.123 - 1TET H4 29 4.705 3.263 -0.009 - 1TET H5 30 4.733 3.127 -0.113 - 1TET H6 31 4.681 3.091 0.055 - 1TET H7 32 4.549 3.247 0.179 - 1TET H8 33 4.373 3.219 0.342 - 1TET H9 34 4.160 2.865 -0.078 - 1TET H10 35 3.945 2.773 -0.143 - 1TET H11 36 3.730 2.866 -0.040 - 1TET H12 37 3.969 3.173 0.137 - 1TET H13 38 3.631 3.000 0.117 - 1TET H14 39 3.720 3.276 0.031 - 1TET H15 40 3.770 3.051 0.325 - 1TET H16 41 3.631 3.160 0.307 - 1TET H17 42 3.791 3.218 0.271 - 1TET H18 43 4.113 2.879 0.295 - 1TET H19 44 3.967 2.847 0.492 - 2TET C23 45 3.571 3.172 -0.075 - 2TET O3 46 3.497 3.075 -0.072 - 2TET C24 47 3.564 3.259 -0.193 - 2TET C25 48 3.668 3.346 -0.232 - 2TET C26 49 3.645 3.432 -0.346 - 2TET C27 50 3.535 3.422 -0.431 - 2TET C28 51 3.526 3.503 -0.555 - 2TET C29 52 3.633 3.534 -0.642 - 2TET C30 53 3.615 3.618 -0.753 - 2TET C31 54 3.490 3.678 -0.782 - 2TET O4 55 3.486 3.754 -0.899 - 2TET C32 56 3.352 3.783 -0.936 - 2TET C33 57 3.382 3.646 -0.693 - 2TET C34 58 3.401 3.561 -0.583 - 2TET C35 59 3.766 3.474 -0.622 - 2TET C36 60 3.791 3.338 -0.607 - 2TET C37 61 3.919 3.295 -0.582 - 2TET C38 62 4.031 3.382 -0.592 - 2TET C39 63 4.010 3.518 -0.635 - 2TET C40 64 3.874 3.560 -0.624 - 2TET C41 65 4.128 3.612 -0.655 - 2TET N2 66 4.155 3.679 -0.533 - 2TET C42 67 4.102 3.700 -0.769 - 2TET C43 68 3.435 3.328 -0.391 - 2TET C44 69 3.451 3.256 -0.273 - 2TET H20 70 3.755 3.354 -0.168 - 2TET H21 71 3.725 3.502 -0.363 - 2TET H22 72 3.695 3.632 -0.825 - 2TET H23 73 3.362 3.819 -1.039 - 2TET H24 74 3.312 3.865 -0.874 - 2TET H25 75 3.286 3.697 -0.932 - 2TET H26 76 3.285 3.693 -0.701 - 2TET H27 77 3.319 3.554 -0.512 - 2TET H28 78 3.702 3.277 -0.602 - 2TET H29 79 3.934 3.190 -0.559 - 2TET H30 80 4.133 3.343 -0.593 - 2TET H31 81 3.852 3.665 -0.638 - 2TET H32 82 4.215 3.548 -0.672 - 2TET H33 83 4.085 3.654 -0.462 - 2TET H34 84 4.075 3.640 -0.857 - 2TET H35 85 4.191 3.757 -0.791 - 2TET H36 86 4.022 3.774 -0.755 - 2TET H37 87 3.348 3.305 -0.451 - 2TET H38 88 3.369 3.194 -0.240 - 3TET C45 89 4.276 3.735 -0.490 - 3TET O5 90 4.356 3.754 -0.579 - 3TET C46 91 4.299 3.781 -0.350 - 3TET C47 92 4.196 3.788 -0.263 - 3TET C48 93 4.219 3.845 -0.131 - 3TET C49 94 4.350 3.888 -0.090 - 3TET C50 95 4.381 3.932 0.049 - 3TET C51 96 4.342 3.860 0.167 - 3TET C52 97 4.364 3.925 0.292 - 3TET C53 98 4.422 4.058 0.310 - 3TET O6 99 4.450 4.126 0.430 - 3TET C54 100 4.375 4.086 0.545 - 3TET C55 101 4.457 4.123 0.191 - 3TET C56 102 4.432 4.064 0.068 - 3TET C57 103 4.278 3.727 0.165 - 3TET C58 104 4.338 3.627 0.084 - 3TET C59 105 4.279 3.507 0.074 - 3TET C60 106 4.163 3.478 0.139 - 3TET C61 107 4.102 3.573 0.223 - 3TET C62 108 4.163 3.698 0.238 - 3TET C63 109 3.974 3.540 0.294 - 3TET N3 110 3.863 3.607 0.224 - 3TET C64 111 3.964 3.587 0.440 - 3TET C65 112 4.448 3.892 -0.183 - 3TET C66 113 4.425 3.827 -0.312 - 3TET H39 114 4.096 3.744 -0.276 - 3TET H40 115 4.141 3.839 -0.055 - 3TET H41 116 4.353 3.867 0.384 - 3TET H42 117 4.426 3.995 0.581 - 3TET H43 118 4.270 4.065 0.523 - 3TET H44 119 4.369 4.173 0.611 - 3TET H45 120 4.497 4.224 0.193 - 3TET H46 121 4.457 4.116 -0.024 - 3TET H47 122 4.436 3.645 0.038 - 3TET H48 123 4.327 3.430 0.014 - 3TET H49 124 4.125 3.376 0.137 - 3TET H50 125 4.123 3.769 0.309 - 3TET H51 126 3.960 3.432 0.290 - 3TET H52 127 3.829 3.698 0.253 - 3TET H53 128 4.039 3.533 0.498 - 3TET H54 129 3.868 3.558 0.484 - 3TET H55 130 3.975 3.695 0.454 - 3TET H56 131 4.551 3.918 -0.161 - 3TET H57 132 4.509 3.830 -0.381 - 4TET C67 133 3.802 3.562 0.106 - 4TET O7 134 3.806 3.443 0.077 - 4TET C68 135 3.754 3.655 0.007 - 4TET C69 136 3.827 3.770 -0.014 - 4TET C70 137 3.791 3.857 -0.116 - 4TET C71 138 3.677 3.829 -0.191 - 4TET C72 139 3.631 3.913 -0.293 - 4TET C73 140 3.623 4.051 -0.284 - 4TET C74 141 3.587 4.117 -0.403 - 4TET C75 142 3.560 4.053 -0.524 - 4TET O8 143 3.521 4.114 -0.644 - 4TET C76 144 3.438 4.228 -0.636 - 4TET C77 145 3.578 3.913 -0.526 - 4TET C78 146 3.609 3.844 -0.417 - 4TET C79 147 3.650 4.130 -0.164 - 4TET C80 148 3.727 4.246 -0.171 - 4TET C81 149 3.743 4.330 -0.060 - 4TET C82 150 3.692 4.297 0.068 - 4TET C83 151 3.617 4.180 0.083 - 4TET C84 152 3.602 4.098 -0.035 - 4TET C85 153 3.570 4.127 0.217 - 4TET N4 154 3.626 3.994 0.240 - 4TET C86 155 3.415 4.118 0.222 - 4TET C87 156 3.602 3.711 -0.166 - 4TET C88 157 3.638 3.626 -0.063 - 4TET H58 158 3.919 3.790 0.040 - 4TET H59 159 3.854 3.944 -0.134 - 4TET H60 160 3.577 4.225 -0.403 - 4TET H61 161 3.505 4.308 -0.607 - 4TET H62 162 3.351 4.205 -0.573 - 4TET H63 163 3.403 4.258 -0.736 - 4TET H64 164 3.574 3.865 -0.624 - 4TET H65 165 3.627 3.737 -0.415 - 4TET H66 166 3.761 4.270 -0.271 - 4TET H67 167 3.804 4.419 -0.070 - 4TET H68 168 3.695 4.367 0.151 - 4TET H69 169 3.541 4.010 -0.019 - 4TET H70 170 3.611 4.190 0.297 - 4TET H71 171 3.654 3.927 0.168 - 4TET H72 172 3.390 4.081 0.322 - 4TET H73 173 3.379 4.047 0.147 - 4TET H74 174 3.365 4.213 0.200 - 4TET H75 175 3.504 3.696 -0.211 - 4TET H76 176 3.583 3.535 -0.043 - 5CAP C89 177 3.788 3.132 0.866 - 5CAP O9 178 3.864 3.151 0.748 - 5CAP H77 179 3.704 3.064 0.847 - 5CAP H78 180 3.743 3.229 0.891 - 5CAP H79 181 3.852 3.094 0.946 - 6CAP C90 182 3.886 3.981 0.590 - 6CAP C91 183 3.728 3.980 0.590 - 6CAP C92 184 3.686 4.093 0.686 - 6CAP C93 185 3.672 3.843 0.628 - 6CAP O10 186 3.665 4.032 0.471 - 6CAP C94 187 3.677 3.956 0.360 - 6CAP O11 188 3.734 3.846 0.344 - 6CAP H80 189 3.915 3.952 0.690 - 6CAP H81 190 3.932 4.080 0.578 - 6CAP H82 191 3.930 3.912 0.516 - 6CAP H83 192 3.738 4.188 0.675 - 6CAP H84 193 3.688 4.061 0.792 - 6CAP H85 194 3.581 4.112 0.663 - 6CAP H86 195 3.737 3.760 0.600 - 6CAP H87 196 3.655 3.835 0.736 - 6CAP H88 197 3.577 3.822 0.577 - 4.33049 4.33049 4.33049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288600.0 - 197 - 1TET C1 1 3.836 3.104 0.645 - 1TET O1 2 3.755 3.029 0.707 - 1TET C2 3 3.928 3.034 0.557 - 1TET C3 4 4.015 3.106 0.476 - 1TET C4 5 4.114 3.042 0.398 - 1TET C5 6 4.128 2.901 0.400 - 1TET C6 7 4.237 2.841 0.326 - 1TET C7 8 4.278 2.876 0.194 - 1TET C8 9 4.408 2.833 0.152 - 1TET C9 10 4.485 2.746 0.233 - 1TET O2 11 4.604 2.692 0.201 - 1TET C10 12 4.657 2.719 0.075 - 1TET C11 13 4.436 2.711 0.362 - 1TET C12 14 4.320 2.760 0.403 - 1TET C13 15 4.201 2.975 0.115 - 1TET C14 16 4.260 3.063 0.026 - 1TET C15 17 4.191 3.152 -0.057 - 1TET C16 18 4.049 3.152 -0.051 - 1TET C17 19 3.981 3.055 0.030 - 1TET C18 20 4.060 2.969 0.107 - 1TET C19 21 3.834 3.039 0.028 - 1TET N1 22 3.764 3.137 -0.060 - 1TET C20 23 3.786 3.077 0.173 - 1TET C21 24 4.039 2.827 0.478 - 1TET C22 25 3.934 2.889 0.551 - 1TET H1 26 4.017 3.214 0.485 - 1TET H2 27 4.185 3.100 0.339 - 1TET H3 28 4.444 2.863 0.055 - 1TET H4 29 4.594 2.662 0.007 - 1TET H5 30 4.759 2.681 0.063 - 1TET H6 31 4.659 2.827 0.059 - 1TET H7 32 4.496 2.652 0.430 - 1TET H8 33 4.281 2.738 0.503 - 1TET H9 34 4.369 3.073 0.024 - 1TET H10 35 4.248 3.219 -0.119 - 1TET H11 36 3.989 3.225 -0.106 - 1TET H12 37 4.003 2.897 0.165 - 1TET H13 38 3.807 2.935 0.010 - 1TET H14 39 3.794 3.234 -0.047 - 1TET H15 40 3.676 3.077 0.169 - 1TET H16 41 3.820 3.178 0.196 - 1TET H17 42 3.829 3.003 0.242 - 1TET H18 43 4.052 2.719 0.485 - 1TET H19 44 3.862 2.827 0.604 - 2TET C23 45 3.684 3.107 -0.168 - 2TET O3 46 3.659 2.986 -0.184 - 2TET C24 47 3.643 3.207 -0.265 - 2TET C25 48 3.691 3.338 -0.266 - 2TET C26 49 3.657 3.430 -0.366 - 2TET C27 50 3.564 3.403 -0.467 - 2TET C28 51 3.525 3.506 -0.558 - 2TET C29 52 3.610 3.580 -0.644 - 2TET C30 53 3.555 3.674 -0.728 - 2TET C31 54 3.421 3.702 -0.735 - 2TET O4 55 3.380 3.809 -0.813 - 2TET C32 56 3.246 3.862 -0.804 - 2TET C33 57 3.337 3.623 -0.662 - 2TET C34 58 3.388 3.525 -0.574 - 2TET C35 59 3.755 3.565 -0.648 - 2TET C36 60 3.816 3.441 -0.645 - 2TET C37 61 3.957 3.434 -0.648 - 2TET C38 62 4.037 3.545 -0.645 - 2TET C39 63 3.976 3.670 -0.656 - 2TET C40 64 3.837 3.679 -0.657 - 2TET C41 65 4.071 3.792 -0.641 - 2TET N2 66 4.099 3.815 -0.498 - 2TET C42 67 4.018 3.926 -0.710 - 2TET C43 68 3.508 3.277 -0.455 - 2TET C44 69 3.550 3.176 -0.363 - 2TET H20 70 3.765 3.371 -0.193 - 2TET H21 71 3.709 3.526 -0.361 - 2TET H22 72 3.617 3.735 -0.794 - 2TET H23 73 3.175 3.792 -0.850 - 2TET H24 74 3.252 3.956 -0.859 - 2TET H25 75 3.213 3.884 -0.701 - 2TET H26 76 3.229 3.639 -0.664 - 2TET H27 77 3.320 3.465 -0.516 - 2TET H28 78 3.757 3.350 -0.641 - 2TET H29 79 3.999 3.335 -0.635 - 2TET H30 80 4.142 3.534 -0.623 - 2TET H31 81 3.798 3.782 -0.656 - 2TET H32 82 4.156 3.760 -0.702 - 2TET H33 83 4.027 3.860 -0.441 - 2TET H34 84 3.990 3.912 -0.814 - 2TET H35 85 4.095 4.005 -0.705 - 2TET H36 86 3.936 3.966 -0.648 - 2TET H37 87 3.426 3.250 -0.522 - 2TET H38 88 3.511 3.075 -0.362 - 3TET C45 89 4.223 3.812 -0.440 - 3TET O5 90 4.316 3.766 -0.502 - 3TET C46 91 4.244 3.837 -0.296 - 3TET C47 92 4.379 3.865 -0.244 - 3TET C48 93 4.396 3.908 -0.110 - 3TET C49 94 4.292 3.891 -0.019 - 3TET C50 95 4.315 3.928 0.123 - 3TET C51 96 4.283 3.840 0.230 - 3TET C52 97 4.296 3.886 0.360 - 3TET C53 98 4.351 4.006 0.395 - 3TET O6 99 4.358 4.040 0.529 - 3TET C54 100 4.310 4.168 0.566 - 3TET C55 101 4.393 4.085 0.284 - 3TET C56 102 4.374 4.051 0.149 - 3TET C57 103 4.224 3.707 0.202 - 3TET C58 104 4.303 3.615 0.131 - 3TET C59 105 4.260 3.484 0.109 - 3TET C60 106 4.130 3.451 0.147 - 3TET C61 107 4.048 3.538 0.219 - 3TET C62 108 4.097 3.665 0.253 - 3TET C63 109 3.917 3.491 0.251 - 3TET N3 110 3.807 3.574 0.192 - 3TET C64 111 3.898 3.493 0.402 - 3TET C65 112 4.164 3.855 -0.066 - 3TET C66 113 4.140 3.823 -0.202 - 3TET H39 114 4.465 3.865 -0.311 - 3TET H40 115 4.491 3.951 -0.085 - 3TET H41 116 4.274 3.828 0.449 - 3TET H42 117 4.227 4.150 0.635 - 3TET H43 118 4.274 4.224 0.479 - 3TET H44 119 4.390 4.231 0.605 - 3TET H45 120 4.434 4.184 0.303 - 3TET H46 121 4.394 4.119 0.068 - 3TET H47 122 4.396 3.653 0.088 - 3TET H48 123 4.323 3.413 0.055 - 3TET H49 124 4.081 3.357 0.125 - 3TET H50 125 4.031 3.731 0.307 - 3TET H51 126 3.907 3.389 0.215 - 3TET H52 127 3.817 3.676 0.199 - 3TET H53 128 3.806 3.442 0.431 - 3TET H54 129 3.888 3.595 0.439 - 3TET H55 130 3.987 3.446 0.446 - 3TET H56 131 4.083 3.836 0.003 - 3TET H57 132 4.043 3.795 -0.240 - 4TET C67 133 3.743 3.542 0.072 - 4TET O7 134 3.735 3.422 0.040 - 4TET C68 135 3.709 3.655 -0.018 - 4TET C69 136 3.584 3.649 -0.094 - 4TET C70 137 3.553 3.746 -0.183 - 4TET C71 138 3.629 3.860 -0.193 - 4TET C72 139 3.591 3.957 -0.292 - 4TET C73 140 3.580 4.104 -0.266 - 4TET C74 141 3.536 4.189 -0.375 - 4TET C75 142 3.497 4.134 -0.491 - 4TET O8 143 3.440 4.211 -0.589 - 4TET C76 144 3.519 4.208 -0.712 - 4TET C77 145 3.509 4.000 -0.512 - 4TET C78 146 3.560 3.914 -0.416 - 4TET C79 147 3.600 4.166 -0.133 - 4TET C80 148 3.682 4.285 -0.122 - 4TET C81 149 3.697 4.355 -0.002 - 4TET C82 150 3.631 4.306 0.107 - 4TET C83 151 3.566 4.181 0.109 - 4TET C84 152 3.557 4.114 -0.016 - 4TET C85 153 3.519 4.118 0.238 - 4TET N4 154 3.580 3.989 0.258 - 4TET C86 155 3.364 4.102 0.240 - 4TET C87 156 3.750 3.870 -0.123 - 4TET C88 157 3.785 3.772 -0.035 - 4TET H58 158 3.528 3.557 -0.088 - 4TET H59 159 3.468 3.732 -0.250 - 4TET H60 160 3.513 4.296 -0.372 - 4TET H61 161 3.626 4.189 -0.698 - 4TET H62 162 3.511 4.308 -0.755 - 4TET H63 163 3.492 4.125 -0.780 - 4TET H64 164 3.472 3.969 -0.609 - 4TET H65 165 3.574 3.808 -0.439 - 4TET H66 166 3.723 4.327 -0.212 - 4TET H67 167 3.739 4.455 0.001 - 4TET H68 168 3.633 4.358 0.202 - 4TET H69 169 3.510 4.017 -0.013 - 4TET H70 170 3.542 4.182 0.324 - 4TET H71 171 3.536 3.905 0.224 - 4TET H72 172 3.334 4.059 0.336 - 4TET H73 173 3.334 4.042 0.154 - 4TET H74 174 3.317 4.200 0.230 - 4TET H75 175 3.811 3.959 -0.130 - 4TET H76 176 3.877 3.785 0.021 - 5CAP C89 177 3.738 3.293 0.742 - 5CAP O9 178 3.841 3.233 0.661 - 5CAP H77 179 3.641 3.249 0.717 - 5CAP H78 180 3.729 3.401 0.725 - 5CAP H79 181 3.756 3.268 0.846 - 6CAP C90 182 3.925 3.966 0.523 - 6CAP C91 183 3.907 4.071 0.410 - 6CAP C92 184 3.999 4.043 0.294 - 6CAP C93 185 3.942 4.214 0.463 - 6CAP O10 186 3.769 4.078 0.374 - 6CAP C94 187 3.708 3.975 0.311 - 6CAP O11 188 3.749 3.863 0.298 - 6CAP H80 189 4.028 3.971 0.563 - 6CAP H81 190 3.905 3.868 0.480 - 6CAP H82 191 3.864 3.979 0.613 - 6CAP H83 192 4.101 4.082 0.296 - 6CAP H84 193 3.955 4.085 0.204 - 6CAP H85 194 4.015 3.935 0.282 - 6CAP H86 195 4.040 4.209 0.512 - 6CAP H87 196 3.945 4.288 0.382 - 6CAP H88 197 3.875 4.250 0.542 - 4.31136 4.31136 4.31136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 289000.0 - 197 - 1TET C1 1 4.018 2.447 -0.125 - 1TET O1 2 4.080 2.343 -0.107 - 1TET C2 3 4.055 2.570 -0.055 - 1TET C3 4 4.146 2.555 0.049 - 1TET C4 5 4.187 2.669 0.125 - 1TET C5 6 4.143 2.793 0.084 - 1TET C6 7 4.199 2.912 0.162 - 1TET C7 8 4.116 3.002 0.241 - 1TET C8 9 4.182 3.111 0.304 - 1TET C9 10 4.320 3.132 0.296 - 1TET O2 11 4.372 3.227 0.385 - 1TET C10 12 4.490 3.301 0.342 - 1TET C11 13 4.401 3.047 0.214 - 1TET C12 14 4.338 2.934 0.150 - 1TET C13 15 3.971 2.989 0.256 - 1TET C14 16 3.910 2.869 0.288 - 1TET C15 17 3.777 2.856 0.328 - 1TET C16 18 3.694 2.967 0.318 - 1TET C17 19 3.745 3.091 0.286 - 1TET C18 20 3.882 3.103 0.256 - 1TET C19 21 3.659 3.221 0.299 - 1TET N1 22 3.650 3.285 0.165 - 1TET C20 23 3.704 3.321 0.405 - 1TET C21 24 4.061 2.803 -0.026 - 1TET C22 25 4.014 2.693 -0.091 - 1TET H1 26 4.179 2.457 0.084 - 1TET H2 27 4.260 2.665 0.205 - 1TET H3 28 4.118 3.181 0.357 - 1TET H4 29 4.496 3.310 0.232 - 1TET H5 30 4.581 3.247 0.370 - 1TET H6 31 4.507 3.397 0.389 - 1TET H7 32 4.509 3.053 0.200 - 1TET H8 33 4.400 2.871 0.087 - 1TET H9 34 3.975 2.783 0.295 - 1TET H10 35 3.731 2.766 0.370 - 1TET H11 36 3.592 2.953 0.354 - 1TET H12 37 3.918 3.204 0.236 - 1TET H13 38 3.558 3.196 0.332 - 1TET H14 39 3.694 3.376 0.152 - 1TET H15 40 3.805 3.358 0.385 - 1TET H16 41 3.704 3.273 0.503 - 1TET H17 42 3.627 3.400 0.402 - 1TET H18 43 4.031 2.897 -0.071 - 1TET H19 44 3.941 2.708 -0.171 - 2TET C23 45 3.543 3.258 0.077 - 2TET O3 46 3.452 3.186 0.108 - 2TET C24 47 3.548 3.307 -0.067 - 2TET C25 48 3.434 3.325 -0.143 - 2TET C26 49 3.447 3.376 -0.275 - 2TET C27 50 3.572 3.422 -0.329 - 2TET C28 51 3.583 3.486 -0.461 - 2TET C29 52 3.702 3.479 -0.548 - 2TET C30 53 3.710 3.558 -0.663 - 2TET C31 54 3.606 3.649 -0.704 - 2TET O4 55 3.611 3.711 -0.828 - 2TET C32 56 3.494 3.712 -0.910 - 2TET C33 57 3.487 3.643 -0.625 - 2TET C34 58 3.475 3.569 -0.510 - 2TET C35 59 3.822 3.397 -0.518 - 2TET C36 60 3.816 3.265 -0.468 - 2TET C37 61 3.934 3.196 -0.436 - 2TET C38 62 4.054 3.265 -0.446 - 2TET C39 63 4.062 3.394 -0.499 - 2TET C40 64 3.944 3.456 -0.531 - 2TET C41 65 4.199 3.460 -0.528 - 2TET N2 66 4.218 3.574 -0.434 - 2TET C42 67 4.215 3.500 -0.676 - 2TET C43 68 3.681 3.420 -0.242 - 2TET C44 69 3.669 3.363 -0.113 - 2TET H20 70 3.336 3.297 -0.106 - 2TET H21 71 3.355 3.374 -0.333 - 2TET H22 72 3.792 3.545 -0.732 - 2TET H23 73 3.511 3.719 -1.018 - 2TET H24 74 3.440 3.804 -0.885 - 2TET H25 75 3.433 3.624 -0.885 - 2TET H26 76 3.400 3.697 -0.663 - 2TET H27 77 3.386 3.585 -0.449 - 2TET H28 78 3.720 3.216 -0.450 - 2TET H29 79 3.926 3.092 -0.404 - 2TET H30 80 4.147 3.217 -0.416 - 2TET H31 81 3.946 3.555 -0.574 - 2TET H32 82 4.274 3.386 -0.500 - 2TET H33 83 4.143 3.642 -0.426 - 2TET H34 84 4.185 3.603 -0.690 - 2TET H35 85 4.154 3.436 -0.742 - 2TET H36 86 4.319 3.488 -0.705 - 2TET H37 87 3.771 3.473 -0.271 - 2TET H38 88 3.759 3.357 -0.055 - 3TET C45 89 4.304 3.568 -0.323 - 3TET O5 90 4.383 3.477 -0.311 - 3TET C46 91 4.312 3.680 -0.229 - 3TET C47 92 4.390 3.668 -0.117 - 3TET C48 93 4.414 3.774 -0.029 - 3TET C49 94 4.347 3.898 -0.051 - 3TET C50 95 4.375 4.016 0.038 - 3TET C51 96 4.350 4.008 0.175 - 3TET C52 97 4.372 4.122 0.258 - 3TET C53 98 4.408 4.249 0.206 - 3TET O6 99 4.409 4.354 0.293 - 3TET C54 100 4.431 4.487 0.244 - 3TET C55 101 4.432 4.256 0.073 - 3TET C56 102 4.417 4.144 -0.009 - 3TET C57 103 4.315 3.879 0.242 - 3TET C58 104 4.410 3.807 0.312 - 3TET C59 105 4.372 3.685 0.365 - 3TET C60 106 4.239 3.644 0.369 - 3TET C61 107 4.138 3.722 0.308 - 3TET C62 108 4.181 3.837 0.236 - 3TET C63 109 3.997 3.654 0.289 - 3TET N3 110 3.924 3.718 0.180 - 3TET C64 111 3.919 3.659 0.429 - 3TET C65 112 4.272 3.914 -0.171 - 3TET C66 113 4.251 3.803 -0.258 - 3TET H39 114 4.446 3.576 -0.106 - 3TET H40 115 4.480 3.761 0.056 - 3TET H41 116 4.338 4.114 0.360 - 3TET H42 117 4.516 4.500 0.176 - 3TET H43 118 4.457 4.554 0.325 - 3TET H44 119 4.339 4.528 0.200 - 3TET H45 120 4.461 4.344 0.014 - 3TET H46 121 4.437 4.167 -0.114 - 3TET H47 122 4.514 3.840 0.307 - 3TET H48 123 4.448 3.625 0.413 - 3TET H49 124 4.215 3.546 0.409 - 3TET H50 125 4.117 3.881 0.161 - 3TET H51 126 4.010 3.548 0.265 - 3TET H52 127 3.909 3.818 0.195 - 3TET H53 128 3.989 3.641 0.511 - 3TET H54 129 3.841 3.583 0.421 - 3TET H55 130 3.881 3.760 0.448 - 3TET H56 131 4.218 4.006 -0.191 - 3TET H57 132 4.189 3.828 -0.344 - 4TET C67 133 3.815 3.656 0.114 - 4TET O7 134 3.800 3.538 0.126 - 4TET C68 135 3.730 3.739 0.024 - 4TET C69 136 3.604 3.687 -0.025 - 4TET C70 137 3.530 3.761 -0.116 - 4TET C71 138 3.576 3.892 -0.154 - 4TET C72 139 3.492 3.974 -0.249 - 4TET C73 140 3.471 4.112 -0.245 - 4TET C74 141 3.382 4.163 -0.337 - 4TET C75 142 3.332 4.090 -0.449 - 4TET O8 143 3.254 4.156 -0.540 - 4TET C76 144 3.144 4.086 -0.591 - 4TET C77 145 3.360 3.950 -0.450 - 4TET C78 146 3.436 3.898 -0.354 - 4TET C79 147 3.523 4.207 -0.141 - 4TET C80 148 3.571 4.333 -0.175 - 4TET C81 149 3.614 4.422 -0.081 - 4TET C82 150 3.604 4.388 0.060 - 4TET C83 151 3.550 4.266 0.095 - 4TET C84 152 3.518 4.173 -0.003 - 4TET C85 153 3.568 4.210 0.231 - 4TET N4 154 3.660 4.096 0.236 - 4TET C86 155 3.433 4.167 0.293 - 4TET C87 156 3.689 3.939 -0.097 - 4TET C88 157 3.769 3.865 -0.011 - 4TET H58 158 3.577 3.586 0.002 - 4TET H59 159 3.442 3.725 -0.167 - 4TET H60 160 3.355 4.269 -0.331 - 4TET H61 161 3.079 4.154 -0.646 - 4TET H62 162 3.087 4.046 -0.507 - 4TET H63 163 3.177 3.996 -0.644 - 4TET H64 164 3.303 3.889 -0.519 - 4TET H65 165 3.455 3.791 -0.359 - 4TET H66 166 3.585 4.360 -0.279 - 4TET H67 167 3.668 4.513 -0.106 - 4TET H68 168 3.634 4.456 0.141 - 4TET H69 169 3.484 4.073 0.022 - 4TET H70 170 3.602 4.293 0.294 - 4TET H71 171 3.649 4.026 0.164 - 4TET H72 172 3.382 4.263 0.313 - 4TET H73 173 3.457 4.128 0.391 - 4TET H74 174 3.387 4.102 0.219 - 4TET H75 175 3.725 4.037 -0.129 - 4TET H76 176 3.852 3.912 0.042 - 5CAP C89 177 3.885 2.339 -0.286 - 5CAP O9 178 3.917 2.460 -0.211 - 5CAP H77 179 3.942 2.329 -0.379 - 5CAP H78 180 3.780 2.349 -0.313 - 5CAP H79 181 3.896 2.247 -0.228 - 6CAP C90 182 4.049 4.217 0.371 - 6CAP C91 183 3.922 4.199 0.467 - 6CAP C92 184 3.918 4.328 0.551 - 6CAP C93 185 3.940 4.085 0.564 - 6CAP O10 186 3.796 4.190 0.402 - 6CAP C94 187 3.782 4.101 0.300 - 6CAP O11 188 3.857 4.012 0.269 - 6CAP H80 189 4.090 4.126 0.328 - 6CAP H81 190 4.136 4.262 0.422 - 6CAP H82 191 4.019 4.279 0.286 - 6CAP H83 192 4.016 4.359 0.587 - 6CAP H84 193 3.848 4.324 0.635 - 6CAP H85 194 3.872 4.403 0.487 - 6CAP H86 195 3.952 3.992 0.508 - 6CAP H87 196 4.029 4.103 0.626 - 6CAP H88 197 3.848 4.077 0.623 - 4.33575 4.33575 4.33575 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 289800.0 - 197 - 1TET C1 1 3.862 2.977 0.675 - 1TET O1 2 3.754 2.955 0.733 - 1TET C2 3 3.905 2.889 0.563 - 1TET C3 4 4.035 2.899 0.512 - 1TET C4 5 4.073 2.825 0.402 - 1TET C5 6 3.982 2.734 0.342 - 1TET C6 7 4.023 2.654 0.220 - 1TET C7 8 4.089 2.710 0.105 - 1TET C8 9 4.126 2.623 0.005 - 1TET C9 10 4.101 2.484 0.011 - 1TET O2 11 4.143 2.400 -0.090 - 1TET C10 12 4.181 2.267 -0.058 - 1TET C11 13 4.033 2.440 0.124 - 1TET C12 14 4.001 2.519 0.228 - 1TET C13 15 4.104 2.858 0.089 - 1TET C14 16 4.224 2.917 0.051 - 1TET C15 17 4.233 3.051 0.042 - 1TET C16 18 4.120 3.131 0.069 - 1TET C17 19 3.999 3.077 0.107 - 1TET C18 20 3.990 2.936 0.116 - 1TET C19 21 3.884 3.160 0.138 - 1TET N1 22 3.855 3.246 0.026 - 1TET C20 23 3.905 3.241 0.262 - 1TET C21 24 3.855 2.721 0.400 - 1TET C22 25 3.817 2.797 0.509 - 1TET H1 26 4.105 2.973 0.551 - 1TET H2 27 4.175 2.828 0.362 - 1TET H3 28 4.175 2.652 -0.086 - 1TET H4 29 4.101 2.202 -0.018 - 1TET H5 30 4.249 2.271 0.028 - 1TET H6 31 4.236 2.228 -0.143 - 1TET H7 32 4.012 2.333 0.125 - 1TET H8 33 3.954 2.470 0.313 - 1TET H9 34 4.312 2.858 0.027 - 1TET H10 35 4.322 3.105 0.012 - 1TET H11 36 4.132 3.238 0.053 - 1TET H12 37 3.898 2.893 0.154 - 1TET H13 38 3.798 3.096 0.160 - 1TET H14 39 3.858 3.348 0.036 - 1TET H15 40 3.919 3.172 0.346 - 1TET H16 41 3.820 3.306 0.284 - 1TET H17 42 3.996 3.301 0.251 - 1TET H18 43 3.780 2.659 0.349 - 1TET H19 44 3.720 2.775 0.553 - 2TET C23 45 3.796 3.200 -0.090 - 2TET O3 46 3.762 3.079 -0.101 - 2TET C24 47 3.778 3.285 -0.210 - 2TET C25 48 3.843 3.405 -0.241 - 2TET C26 49 3.815 3.480 -0.356 - 2TET C27 50 3.720 3.436 -0.448 - 2TET C28 51 3.689 3.514 -0.569 - 2TET C29 52 3.782 3.567 -0.657 - 2TET C30 53 3.742 3.644 -0.763 - 2TET C31 54 3.608 3.668 -0.790 - 2TET O4 55 3.574 3.735 -0.904 - 2TET C32 56 3.502 3.648 -0.997 - 2TET C33 57 3.510 3.624 -0.702 - 2TET C34 58 3.551 3.547 -0.584 - 2TET C35 59 3.930 3.531 -0.652 - 2TET C36 60 3.981 3.403 -0.619 - 2TET C37 61 4.117 3.383 -0.610 - 2TET C38 62 4.205 3.490 -0.629 - 2TET C39 63 4.162 3.617 -0.652 - 2TET C40 64 4.024 3.635 -0.662 - 2TET C41 65 4.256 3.730 -0.674 - 2TET N2 66 4.244 3.820 -0.561 - 2TET C42 67 4.230 3.798 -0.808 - 2TET C43 68 3.643 3.327 -0.422 - 2TET C44 69 3.678 3.245 -0.316 - 2TET H20 70 3.921 3.450 -0.180 - 2TET H21 71 3.868 3.572 -0.378 - 2TET H22 72 3.814 3.669 -0.840 - 2TET H23 73 3.487 3.697 -1.092 - 2TET H24 74 3.401 3.627 -0.960 - 2TET H25 75 3.560 3.555 -1.008 - 2TET H26 76 3.407 3.646 -0.728 - 2TET H27 77 3.477 3.515 -0.512 - 2TET H28 78 3.922 3.313 -0.612 - 2TET H29 79 4.154 3.283 -0.593 - 2TET H30 80 4.312 3.476 -0.626 - 2TET H31 81 3.975 3.729 -0.677 - 2TET H32 82 4.359 3.697 -0.676 - 2TET H33 83 4.186 3.786 -0.485 - 2TET H34 84 4.136 3.855 -0.799 - 2TET H35 85 4.220 3.732 -0.895 - 2TET H36 86 4.305 3.872 -0.836 - 2TET H37 87 3.564 3.296 -0.489 - 2TET H38 88 3.614 3.157 -0.310 - 3TET C45 89 4.335 3.918 -0.523 - 3TET O5 90 4.430 3.938 -0.599 - 3TET C46 91 4.323 3.988 -0.391 - 3TET C47 92 4.406 4.097 -0.361 - 3TET C48 93 4.392 4.162 -0.237 - 3TET C49 94 4.306 4.118 -0.135 - 3TET C50 95 4.301 4.174 0.001 - 3TET C51 96 4.274 4.084 0.111 - 3TET C52 97 4.249 4.143 0.234 - 3TET C53 98 4.257 4.280 0.262 - 3TET O6 99 4.242 4.322 0.390 - 3TET C54 100 4.215 4.464 0.419 - 3TET C55 101 4.287 4.359 0.151 - 3TET C56 102 4.307 4.309 0.025 - 3TET C57 103 4.271 3.940 0.112 - 3TET C58 104 4.387 3.869 0.062 - 3TET C59 105 4.398 3.734 0.085 - 3TET C60 106 4.298 3.656 0.147 - 3TET C61 107 4.180 3.728 0.188 - 3TET C62 108 4.166 3.865 0.169 - 3TET C63 109 4.071 3.643 0.260 - 3TET N3 110 3.945 3.686 0.200 - 3TET C64 111 4.064 3.679 0.411 - 3TET C65 112 4.211 4.017 -0.173 - 3TET C66 113 4.226 3.953 -0.295 - 3TET H39 114 4.487 4.123 -0.429 - 3TET H40 115 4.463 4.242 -0.224 - 3TET H41 116 4.227 4.076 0.316 - 3TET H42 117 4.142 4.510 0.351 - 3TET H43 118 4.306 4.520 0.394 - 3TET H44 119 4.182 4.479 0.522 - 3TET H45 120 4.282 4.466 0.165 - 3TET H46 121 4.322 4.377 -0.058 - 3TET H47 122 4.467 3.926 0.017 - 3TET H48 123 4.484 3.680 0.047 - 3TET H49 124 4.322 3.552 0.163 - 3TET H50 125 4.086 3.921 0.218 - 3TET H51 126 4.093 3.536 0.252 - 3TET H52 127 3.906 3.774 0.231 - 3TET H53 128 4.163 3.663 0.453 - 3TET H54 129 3.985 3.614 0.450 - 3TET H55 130 4.035 3.784 0.419 - 3TET H56 131 4.136 3.980 -0.105 - 3TET H57 132 4.156 3.872 -0.314 - 4TET C67 133 3.884 3.621 0.096 - 4TET O7 134 3.923 3.518 0.052 - 4TET C68 135 3.775 3.685 0.019 - 4TET C69 136 3.663 3.617 -0.028 - 4TET C70 137 3.560 3.682 -0.102 - 4TET C71 138 3.568 3.819 -0.134 - 4TET C72 139 3.467 3.882 -0.217 - 4TET C73 140 3.428 4.016 -0.204 - 4TET C74 141 3.348 4.073 -0.303 - 4TET C75 142 3.298 3.999 -0.408 - 4TET O8 143 3.209 4.044 -0.504 - 4TET C76 144 3.152 4.168 -0.472 - 4TET C77 145 3.343 3.870 -0.428 - 4TET C78 146 3.419 3.811 -0.328 - 4TET C79 147 3.464 4.103 -0.089 - 4TET C80 148 3.505 4.232 -0.104 - 4TET C81 149 3.539 4.305 0.006 - 4TET C82 150 3.534 4.253 0.140 - 4TET C83 151 3.492 4.123 0.157 - 4TET C84 152 3.447 4.049 0.045 - 4TET C85 153 3.505 4.049 0.292 - 4TET N4 154 3.625 3.961 0.291 - 4TET C86 155 3.382 3.981 0.335 - 4TET C87 156 3.683 3.883 -0.090 - 4TET C88 157 3.780 3.824 -0.008 - 4TET H58 158 3.656 3.513 0.001 - 4TET H59 159 3.481 3.613 -0.134 - 4TET H60 160 3.322 4.178 -0.296 - 4TET H61 161 3.114 4.168 -0.370 - 4TET H62 162 3.068 4.187 -0.541 - 4TET H63 163 3.223 4.249 -0.489 - 4TET H64 164 3.304 3.824 -0.519 - 4TET H65 165 3.448 3.707 -0.334 - 4TET H66 166 3.518 4.279 -0.202 - 4TET H67 167 3.576 4.405 -0.013 - 4TET H68 168 3.571 4.311 0.224 - 4TET H69 169 3.418 3.945 0.056 - 4TET H70 170 3.521 4.133 0.362 - 4TET H71 171 3.643 3.918 0.200 - 4TET H72 172 3.396 3.948 0.438 - 4TET H73 173 3.375 3.886 0.281 - 4TET H74 174 3.288 4.037 0.324 - 4TET H75 175 3.697 3.984 -0.124 - 4TET H76 176 3.869 3.878 0.023 - 5CAP C89 177 3.890 3.199 0.780 - 5CAP O9 178 3.945 3.085 0.703 - 5CAP H77 179 3.787 3.216 0.747 - 5CAP H78 180 3.941 3.296 0.770 - 5CAP H79 181 3.890 3.173 0.887 - 6CAP C90 182 3.867 3.973 0.646 - 6CAP C91 183 3.833 4.087 0.560 - 6CAP C92 184 3.958 4.146 0.481 - 6CAP C93 185 3.775 4.200 0.642 - 6CAP O10 186 3.720 4.056 0.478 - 6CAP C94 187 3.730 3.981 0.365 - 6CAP O11 188 3.825 3.912 0.332 - 6CAP H80 189 3.952 3.991 0.713 - 6CAP H81 190 3.900 3.884 0.591 - 6CAP H82 191 3.777 3.942 0.701 - 6CAP H83 192 3.927 4.232 0.422 - 6CAP H84 193 4.011 4.072 0.420 - 6CAP H85 194 4.031 4.194 0.548 - 6CAP H86 195 3.686 4.170 0.697 - 6CAP H87 196 3.855 4.225 0.713 - 6CAP H88 197 3.752 4.287 0.581 - 4.32756 4.32756 4.32756 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290200.0 - 197 - 1TET C1 1 3.686 2.901 -0.216 - 1TET O1 2 3.588 2.837 -0.180 - 1TET C2 3 3.813 2.895 -0.134 - 1TET C3 4 3.918 2.976 -0.181 - 1TET C4 5 4.039 2.984 -0.115 - 1TET C5 6 4.062 2.903 -0.003 - 1TET C6 7 4.193 2.900 0.065 - 1TET C7 8 4.209 2.910 0.208 - 1TET C8 9 4.339 2.904 0.261 - 1TET C9 10 4.452 2.885 0.184 - 1TET O2 11 4.577 2.869 0.252 - 1TET C10 12 4.690 2.892 0.161 - 1TET C11 13 4.436 2.867 0.048 - 1TET C12 14 4.312 2.877 -0.011 - 1TET C13 15 4.103 2.930 0.302 - 1TET C14 16 4.089 2.861 0.420 - 1TET C15 17 3.991 2.892 0.509 - 1TET C16 18 3.897 2.988 0.480 - 1TET C17 19 3.898 3.055 0.355 - 1TET C18 20 4.007 3.034 0.272 - 1TET C19 21 3.799 3.166 0.334 - 1TET N1 22 3.784 3.204 0.195 - 1TET C20 23 3.848 3.287 0.404 - 1TET C21 24 3.962 2.816 0.038 - 1TET C22 25 3.834 2.817 -0.019 - 1TET H1 26 3.916 3.030 -0.275 - 1TET H2 27 4.124 3.039 -0.154 - 1TET H3 28 4.361 2.911 0.367 - 1TET H4 29 4.776 2.926 0.222 - 1TET H5 30 4.673 2.971 0.089 - 1TET H6 31 4.719 2.801 0.107 - 1TET H7 32 4.522 2.855 -0.016 - 1TET H8 33 4.318 2.853 -0.116 - 1TET H9 34 4.168 2.791 0.446 - 1TET H10 35 3.982 2.841 0.607 - 1TET H11 36 3.815 3.012 0.547 - 1TET H12 37 4.018 3.086 0.178 - 1TET H13 38 3.702 3.137 0.374 - 1TET H14 39 3.801 3.302 0.176 - 1TET H15 40 3.779 3.370 0.385 - 1TET H16 41 3.950 3.312 0.373 - 1TET H17 42 3.847 3.280 0.514 - 1TET H18 43 3.978 2.756 0.128 - 1TET H19 44 3.751 2.756 0.016 - 2TET C23 45 3.701 3.133 0.113 - 2TET O3 46 3.636 3.039 0.154 - 2TET C24 47 3.660 3.200 -0.007 - 2TET C25 48 3.748 3.301 -0.060 - 2TET C26 49 3.714 3.380 -0.170 - 2TET C27 50 3.599 3.340 -0.253 - 2TET C28 51 3.564 3.420 -0.380 - 2TET C29 52 3.658 3.441 -0.482 - 2TET C30 53 3.612 3.507 -0.600 - 2TET C31 54 3.480 3.551 -0.613 - 2TET O4 55 3.446 3.605 -0.736 - 2TET C32 56 3.306 3.633 -0.767 - 2TET C33 57 3.392 3.530 -0.510 - 2TET C34 58 3.429 3.467 -0.392 - 2TET C35 59 3.795 3.401 -0.487 - 2TET C36 60 3.832 3.267 -0.463 - 2TET C37 61 3.963 3.225 -0.469 - 2TET C38 62 4.058 3.319 -0.512 - 2TET C39 63 4.027 3.450 -0.534 - 2TET C40 64 3.895 3.493 -0.521 - 2TET C41 65 4.137 3.547 -0.575 - 2TET N2 66 4.156 3.637 -0.469 - 2TET C42 67 4.098 3.616 -0.705 - 2TET C43 68 3.518 3.238 -0.200 - 2TET C44 69 3.549 3.172 -0.081 - 2TET H20 70 3.841 3.323 -0.009 - 2TET H21 71 3.786 3.452 -0.206 - 2TET H22 72 3.682 3.529 -0.679 - 2TET H23 73 3.301 3.690 -0.860 - 2TET H24 74 3.269 3.690 -0.683 - 2TET H25 75 3.248 3.540 -0.768 - 2TET H26 76 3.284 3.546 -0.515 - 2TET H27 77 3.355 3.442 -0.317 - 2TET H28 78 3.760 3.190 -0.436 - 2TET H29 79 3.994 3.121 -0.461 - 2TET H30 80 4.160 3.290 -0.531 - 2TET H31 81 3.865 3.593 -0.553 - 2TET H32 82 4.232 3.496 -0.593 - 2TET H33 83 4.081 3.634 -0.400 - 2TET H34 84 4.094 3.544 -0.788 - 2TET H35 85 4.176 3.691 -0.725 - 2TET H36 86 4.000 3.662 -0.698 - 2TET H37 87 3.432 3.213 -0.260 - 2TET H38 88 3.486 3.088 -0.053 - 3TET C45 89 4.278 3.696 -0.433 - 3TET O5 90 4.375 3.686 -0.505 - 3TET C46 91 4.281 3.793 -0.317 - 3TET C47 92 4.183 3.790 -0.218 - 3TET C48 93 4.194 3.861 -0.097 - 3TET C49 94 4.310 3.943 -0.074 - 3TET C50 95 4.329 4.027 0.048 - 3TET C51 96 4.317 3.980 0.184 - 3TET C52 97 4.340 4.072 0.288 - 3TET C53 98 4.373 4.206 0.264 - 3TET O6 99 4.398 4.296 0.362 - 3TET C54 100 4.512 4.273 0.441 - 3TET C55 101 4.395 4.245 0.133 - 3TET C56 102 4.375 4.155 0.030 - 3TET C57 103 4.283 3.839 0.217 - 3TET C58 104 4.376 3.738 0.190 - 3TET C59 105 4.352 3.605 0.236 - 3TET C60 106 4.226 3.572 0.285 - 3TET C61 107 4.123 3.675 0.308 - 3TET C62 108 4.157 3.808 0.270 - 3TET C63 109 3.988 3.637 0.362 - 3TET N3 110 3.894 3.700 0.269 - 3TET C64 111 3.969 3.692 0.506 - 3TET C65 112 4.409 3.945 -0.174 - 3TET C66 113 4.397 3.866 -0.286 - 3TET H39 114 4.088 3.737 -0.235 - 3TET H40 115 4.122 3.855 -0.015 - 3TET H41 116 4.322 4.049 0.393 - 3TET H42 117 4.597 4.325 0.396 - 3TET H43 118 4.541 4.172 0.464 - 3TET H44 119 4.487 4.322 0.536 - 3TET H45 120 4.441 4.341 0.109 - 3TET H46 121 4.382 4.194 -0.071 - 3TET H47 122 4.475 3.767 0.151 - 3TET H48 123 4.418 3.520 0.223 - 3TET H49 124 4.212 3.471 0.320 - 3TET H50 125 4.086 3.888 0.283 - 3TET H51 126 3.984 3.528 0.359 - 3TET H52 127 3.883 3.802 0.269 - 3TET H53 128 3.963 3.801 0.500 - 3TET H54 129 4.047 3.658 0.575 - 3TET H55 130 3.876 3.650 0.546 - 3TET H56 131 4.501 3.996 -0.149 - 3TET H57 132 4.481 3.869 -0.355 - 4TET C67 133 3.837 3.635 0.162 - 4TET O7 134 3.838 3.518 0.161 - 4TET C68 135 3.763 3.713 0.054 - 4TET C69 136 3.651 3.658 -0.011 - 4TET C70 137 3.581 3.731 -0.106 - 4TET C71 138 3.621 3.855 -0.147 - 4TET C72 139 3.545 3.933 -0.248 - 4TET C73 140 3.518 4.073 -0.242 - 4TET C74 141 3.454 4.135 -0.352 - 4TET C75 142 3.416 4.067 -0.467 - 4TET O8 143 3.354 4.113 -0.577 - 4TET C76 144 3.272 4.233 -0.572 - 4TET C77 145 3.450 3.928 -0.474 - 4TET C78 146 3.516 3.868 -0.368 - 4TET C79 147 3.545 4.161 -0.115 - 4TET C80 148 3.581 4.295 -0.131 - 4TET C81 149 3.611 4.373 -0.013 - 4TET C82 150 3.608 4.318 0.110 - 4TET C83 151 3.550 4.187 0.131 - 4TET C84 152 3.526 4.110 0.010 - 4TET C85 153 3.529 4.122 0.272 - 4TET N4 154 3.643 4.031 0.280 - 4TET C86 155 3.403 4.050 0.290 - 4TET C87 156 3.733 3.914 -0.080 - 4TET C88 157 3.800 3.843 0.023 - 4TET H58 158 3.618 3.558 0.018 - 4TET H59 159 3.496 3.690 -0.159 - 4TET H60 160 3.436 4.241 -0.342 - 4TET H61 161 3.195 4.228 -0.650 - 4TET H62 162 3.328 4.326 -0.581 - 4TET H63 163 3.213 4.232 -0.480 - 4TET H64 164 3.441 3.872 -0.567 - 4TET H65 165 3.541 3.763 -0.385 - 4TET H66 166 3.596 4.341 -0.227 - 4TET H67 167 3.639 4.476 -0.021 - 4TET H68 168 3.649 4.370 0.196 - 4TET H69 169 3.489 4.009 0.020 - 4TET H70 170 3.526 4.201 0.347 - 4TET H71 171 3.652 3.949 0.222 - 4TET H72 172 3.316 4.117 0.291 - 4TET H73 173 3.405 3.999 0.386 - 4TET H74 174 3.383 3.975 0.213 - 4TET H75 175 3.760 4.017 -0.101 - 4TET H76 176 3.882 3.892 0.074 - 5CAP C89 177 3.596 2.938 -0.422 - 5CAP O9 178 3.688 2.982 -0.328 - 5CAP H77 179 3.589 2.828 -0.415 - 5CAP H78 180 3.628 2.957 -0.525 - 5CAP H79 181 3.496 2.974 -0.397 - 6CAP C90 182 3.956 4.195 0.546 - 6CAP C91 183 3.895 4.264 0.414 - 6CAP C92 184 3.992 4.264 0.289 - 6CAP C93 185 3.860 4.405 0.446 - 6CAP O10 186 3.769 4.200 0.375 - 6CAP C94 187 3.764 4.077 0.329 - 6CAP O11 188 3.860 4.001 0.307 - 6CAP H80 189 3.964 4.086 0.541 - 6CAP H81 190 3.891 4.212 0.632 - 6CAP H82 191 4.056 4.236 0.565 - 6CAP H83 192 4.050 4.171 0.279 - 6CAP H84 193 4.072 4.335 0.310 - 6CAP H85 194 3.932 4.283 0.199 - 6CAP H86 195 3.939 4.463 0.495 - 6CAP H87 196 3.827 4.455 0.354 - 6CAP H88 197 3.776 4.404 0.517 - 4.31401 4.31401 4.31401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290600.0 - 197 - 1TET C1 1 3.611 2.839 -0.112 - 1TET O1 2 3.551 2.781 -0.021 - 1TET C2 3 3.756 2.863 -0.099 - 1TET C3 4 3.814 2.958 -0.181 - 1TET C4 5 3.942 3.004 -0.159 - 1TET C5 6 4.018 2.950 -0.052 - 1TET C6 7 4.161 2.995 -0.033 - 1TET C7 8 4.228 3.014 0.093 - 1TET C8 9 4.364 3.040 0.090 - 1TET C9 10 4.433 3.062 -0.025 - 1TET O2 11 4.567 3.097 -0.006 - 1TET C10 12 4.642 3.168 -0.104 - 1TET C11 13 4.369 3.057 -0.149 - 1TET C12 14 4.235 3.020 -0.147 - 1TET C13 15 4.153 3.012 0.216 - 1TET C14 16 4.200 2.935 0.325 - 1TET C15 17 4.118 2.916 0.433 - 1TET C16 18 3.995 2.979 0.441 - 1TET C17 19 3.951 3.064 0.343 - 1TET C18 20 4.031 3.082 0.229 - 1TET C19 21 3.822 3.142 0.371 - 1TET N1 22 3.775 3.206 0.247 - 1TET C20 23 3.841 3.245 0.476 - 1TET C21 24 3.958 2.851 0.032 - 1TET C22 25 3.825 2.810 0.007 - 1TET H1 26 3.755 2.995 -0.265 - 1TET H2 27 3.980 3.079 -0.229 - 1TET H3 28 4.417 3.057 0.184 - 1TET H4 29 4.728 3.220 -0.059 - 1TET H5 30 4.580 3.249 -0.144 - 1TET H6 31 4.670 3.104 -0.188 - 1TET H7 32 4.422 3.073 -0.241 - 1TET H8 33 4.190 3.021 -0.245 - 1TET H9 34 4.299 2.890 0.320 - 1TET H10 35 4.159 2.853 0.512 - 1TET H11 36 3.936 2.958 0.530 - 1TET H12 37 3.991 3.151 0.156 - 1TET H13 38 3.747 3.071 0.409 - 1TET H14 39 3.783 3.306 0.232 - 1TET H15 40 3.746 3.294 0.502 - 1TET H16 41 3.916 3.317 0.443 - 1TET H17 42 3.878 3.201 0.568 - 1TET H18 43 4.014 2.808 0.115 - 1TET H19 44 3.771 2.743 0.075 - 2TET C23 45 3.689 3.143 0.158 - 2TET O3 46 3.650 3.033 0.189 - 2TET C24 47 3.658 3.215 0.035 - 2TET C25 48 3.740 3.308 -0.028 - 2TET C26 49 3.706 3.374 -0.143 - 2TET C27 50 3.593 3.333 -0.216 - 2TET C28 51 3.550 3.400 -0.342 - 2TET C29 52 3.637 3.426 -0.452 - 2TET C30 53 3.582 3.501 -0.561 - 2TET C31 54 3.445 3.529 -0.572 - 2TET O4 55 3.387 3.589 -0.683 - 2TET C32 56 3.465 3.598 -0.798 - 2TET C33 57 3.360 3.485 -0.472 - 2TET C34 58 3.413 3.433 -0.358 - 2TET C35 59 3.776 3.383 -0.466 - 2TET C36 60 3.813 3.250 -0.459 - 2TET C37 61 3.950 3.215 -0.469 - 2TET C38 62 4.052 3.313 -0.488 - 2TET C39 63 4.017 3.442 -0.496 - 2TET C40 64 3.878 3.476 -0.487 - 2TET C41 65 4.116 3.545 -0.525 - 2TET N2 66 4.148 3.626 -0.410 - 2TET C42 67 4.078 3.629 -0.649 - 2TET C43 68 3.517 3.233 -0.163 - 2TET C44 69 3.547 3.180 -0.035 - 2TET H20 70 3.836 3.331 0.018 - 2TET H21 71 3.747 3.466 -0.186 - 2TET H22 72 3.658 3.517 -0.637 - 2TET H23 73 3.400 3.627 -0.881 - 2TET H24 74 3.521 3.505 -0.817 - 2TET H25 75 3.543 3.674 -0.787 - 2TET H26 76 3.254 3.504 -0.488 - 2TET H27 77 3.348 3.414 -0.274 - 2TET H28 78 3.738 3.175 -0.439 - 2TET H29 79 3.980 3.112 -0.450 - 2TET H30 80 4.157 3.283 -0.496 - 2TET H31 81 3.851 3.580 -0.499 - 2TET H32 82 4.211 3.494 -0.544 - 2TET H33 83 4.079 3.624 -0.334 - 2TET H34 84 3.985 3.686 -0.637 - 2TET H35 85 4.070 3.562 -0.735 - 2TET H36 86 4.155 3.702 -0.674 - 2TET H37 87 3.429 3.193 -0.212 - 2TET H38 88 3.486 3.099 0.008 - 3TET C45 89 4.267 3.686 -0.380 - 3TET O5 90 4.357 3.665 -0.462 - 3TET C46 91 4.293 3.766 -0.256 - 3TET C47 92 4.204 3.747 -0.148 - 3TET C48 93 4.223 3.829 -0.035 - 3TET C49 94 4.338 3.910 -0.022 - 3TET C50 95 4.364 3.996 0.094 - 3TET C51 96 4.345 3.955 0.231 - 3TET C52 97 4.365 4.046 0.331 - 3TET C53 98 4.404 4.179 0.315 - 3TET O6 99 4.420 4.253 0.426 - 3TET C54 100 4.491 4.381 0.406 - 3TET C55 101 4.422 4.214 0.179 - 3TET C56 102 4.408 4.127 0.072 - 3TET C57 103 4.301 3.820 0.272 - 3TET C58 104 4.383 3.708 0.266 - 3TET C59 105 4.338 3.582 0.309 - 3TET C60 106 4.207 3.565 0.361 - 3TET C61 107 4.121 3.675 0.366 - 3TET C62 108 4.174 3.798 0.325 - 3TET C63 109 3.973 3.664 0.409 - 3TET N3 110 3.887 3.700 0.297 - 3TET C64 111 3.945 3.764 0.519 - 3TET C65 112 4.431 3.905 -0.125 - 3TET C66 113 4.403 3.844 -0.243 - 3TET H39 114 4.117 3.682 -0.147 - 3TET H40 115 4.155 3.822 0.048 - 3TET H41 116 4.342 4.012 0.432 - 3TET H42 117 4.436 4.445 0.335 - 3TET H43 118 4.589 4.355 0.363 - 3TET H44 119 4.500 4.429 0.502 - 3TET H45 120 4.469 4.309 0.154 - 3TET H46 121 4.439 4.165 -0.025 - 3TET H47 122 4.481 3.729 0.222 - 3TET H48 123 4.412 3.503 0.299 - 3TET H49 124 4.181 3.464 0.391 - 3TET H50 125 4.117 3.891 0.327 - 3TET H51 126 3.943 3.565 0.442 - 3TET H52 127 3.867 3.799 0.286 - 3TET H53 128 3.977 3.866 0.495 - 3TET H54 129 4.005 3.722 0.599 - 3TET H55 130 3.837 3.767 0.539 - 3TET H56 131 4.522 3.966 -0.115 - 3TET H57 132 4.476 3.860 -0.321 - 4TET C67 133 3.813 3.615 0.212 - 4TET O7 134 3.798 3.498 0.246 - 4TET C68 135 3.743 3.680 0.102 - 4TET C69 136 3.625 3.628 0.046 - 4TET C70 137 3.556 3.693 -0.054 - 4TET C71 138 3.604 3.815 -0.107 - 4TET C72 139 3.533 3.888 -0.222 - 4TET C73 140 3.493 4.024 -0.232 - 4TET C74 141 3.428 4.072 -0.348 - 4TET C75 142 3.391 3.984 -0.453 - 4TET O8 143 3.316 4.037 -0.552 - 4TET C76 144 3.270 3.949 -0.656 - 4TET C77 145 3.415 3.845 -0.435 - 4TET C78 146 3.498 3.800 -0.327 - 4TET C79 147 3.537 4.119 -0.128 - 4TET C80 148 3.602 4.234 -0.166 - 4TET C81 149 3.650 4.320 -0.070 - 4TET C82 150 3.645 4.297 0.070 - 4TET C83 151 3.569 4.190 0.111 - 4TET C84 152 3.518 4.103 0.012 - 4TET C85 153 3.563 4.154 0.258 - 4TET N4 154 3.669 4.055 0.280 - 4TET C86 155 3.432 4.118 0.318 - 4TET C87 156 3.723 3.863 -0.055 - 4TET C88 157 3.796 3.794 0.043 - 4TET H58 158 3.578 3.539 0.086 - 4TET H59 159 3.470 3.653 -0.107 - 4TET H60 160 3.395 4.175 -0.347 - 4TET H61 161 3.342 3.885 -0.708 - 4TET H62 162 3.230 4.014 -0.735 - 4TET H63 163 3.191 3.885 -0.615 - 4TET H64 164 3.379 3.771 -0.504 - 4TET H65 165 3.537 3.699 -0.336 - 4TET H66 166 3.622 4.260 -0.270 - 4TET H67 167 3.708 4.405 -0.107 - 4TET H68 168 3.690 4.364 0.144 - 4TET H69 169 3.461 4.016 0.041 - 4TET H70 170 3.591 4.243 0.315 - 4TET H71 171 3.663 3.969 0.227 - 4TET H72 172 3.442 4.082 0.420 - 4TET H73 173 3.386 4.041 0.254 - 4TET H74 174 3.366 4.204 0.327 - 4TET H75 175 3.751 3.958 -0.100 - 4TET H76 176 3.886 3.845 0.077 - 5CAP C89 177 3.411 2.866 -0.250 - 5CAP O9 178 3.551 2.891 -0.226 - 5CAP H77 179 3.379 2.761 -0.246 - 5CAP H78 180 3.376 2.908 -0.344 - 5CAP H79 181 3.358 2.922 -0.172 - 6CAP C90 182 4.043 4.220 0.441 - 6CAP C91 183 3.953 4.276 0.336 - 6CAP C92 184 4.031 4.264 0.204 - 6CAP C93 185 3.924 4.427 0.366 - 6CAP O10 186 3.828 4.213 0.351 - 6CAP C94 187 3.801 4.086 0.308 - 6CAP O11 188 3.884 3.999 0.276 - 6CAP H80 189 4.101 4.307 0.475 - 6CAP H81 190 4.104 4.134 0.414 - 6CAP H82 191 3.987 4.186 0.528 - 6CAP H83 192 4.114 4.334 0.194 - 6CAP H84 193 3.967 4.286 0.117 - 6CAP H85 194 4.071 4.164 0.184 - 6CAP H86 195 4.016 4.483 0.347 - 6CAP H87 196 3.848 4.465 0.298 - 6CAP H88 197 3.890 4.444 0.469 - 4.32012 4.32012 4.32012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 291200.0 - 197 - 1TET C1 1 3.721 2.843 -0.217 - 1TET O1 2 3.669 2.744 -0.161 - 1TET C2 3 3.839 2.903 -0.156 - 1TET C3 4 3.885 3.033 -0.194 - 1TET C4 5 3.997 3.089 -0.133 - 1TET C5 6 4.078 3.017 -0.048 - 1TET C6 7 4.193 3.075 0.021 - 1TET C7 8 4.205 3.078 0.161 - 1TET C8 9 4.329 3.111 0.214 - 1TET C9 10 4.434 3.160 0.132 - 1TET O2 11 4.557 3.203 0.170 - 1TET C10 12 4.602 3.145 0.292 - 1TET C11 13 4.409 3.181 -0.001 - 1TET C12 14 4.292 3.129 -0.061 - 1TET C13 15 4.094 3.045 0.253 - 1TET C14 16 4.116 2.947 0.352 - 1TET C15 17 4.016 2.921 0.448 - 1TET C16 18 3.890 2.974 0.441 - 1TET C17 19 3.860 3.070 0.335 - 1TET C18 20 3.964 3.103 0.243 - 1TET C19 21 3.713 3.123 0.321 - 1TET N1 22 3.688 3.190 0.200 - 1TET C20 23 3.695 3.221 0.433 - 1TET C21 24 4.032 2.889 -0.011 - 1TET C22 25 3.919 2.831 -0.065 - 1TET H1 26 3.823 3.085 -0.266 - 1TET H2 27 4.028 3.191 -0.153 - 1TET H3 28 4.343 3.108 0.322 - 1TET H4 29 4.553 3.194 0.377 - 1TET H5 30 4.708 3.169 0.298 - 1TET H6 31 4.590 3.037 0.297 - 1TET H7 32 4.493 3.217 -0.061 - 1TET H8 33 4.285 3.132 -0.169 - 1TET H9 34 4.214 2.903 0.366 - 1TET H10 35 4.035 2.849 0.528 - 1TET H11 36 3.818 2.954 0.519 - 1TET H12 37 3.948 3.166 0.157 - 1TET H13 38 3.648 3.038 0.343 - 1TET H14 39 3.726 3.282 0.184 - 1TET H15 40 3.592 3.259 0.429 - 1TET H16 41 3.760 3.305 0.411 - 1TET H17 42 3.726 3.175 0.528 - 1TET H18 43 4.075 2.827 0.066 - 1TET H19 44 3.886 2.730 -0.040 - 2TET C23 45 3.627 3.128 0.088 - 2TET O3 46 3.584 3.015 0.104 - 2TET C24 47 3.599 3.203 -0.032 - 2TET C25 48 3.684 3.308 -0.061 - 2TET C26 49 3.679 3.367 -0.188 - 2TET C27 50 3.574 3.332 -0.279 - 2TET C28 51 3.539 3.399 -0.407 - 2TET C29 52 3.640 3.450 -0.501 - 2TET C30 53 3.600 3.523 -0.613 - 2TET C31 54 3.461 3.556 -0.632 - 2TET O4 55 3.428 3.632 -0.739 - 2TET C32 56 3.295 3.622 -0.791 - 2TET C33 57 3.369 3.510 -0.538 - 2TET C34 58 3.406 3.442 -0.427 - 2TET C35 59 3.787 3.411 -0.503 - 2TET C36 60 3.823 3.282 -0.473 - 2TET C37 61 3.958 3.245 -0.469 - 2TET C38 62 4.062 3.340 -0.490 - 2TET C39 63 4.025 3.475 -0.513 - 2TET C40 64 3.887 3.506 -0.515 - 2TET C41 65 4.140 3.577 -0.550 - 2TET N2 66 4.156 3.667 -0.437 - 2TET C42 67 4.107 3.651 -0.673 - 2TET C43 68 3.490 3.222 -0.239 - 2TET C44 69 3.504 3.159 -0.116 - 2TET H20 70 3.757 3.334 0.015 - 2TET H21 71 3.752 3.447 -0.202 - 2TET H22 72 3.668 3.550 -0.693 - 2TET H23 73 3.265 3.517 -0.800 - 2TET H24 74 3.293 3.663 -0.892 - 2TET H25 75 3.230 3.682 -0.727 - 2TET H26 76 3.267 3.544 -0.553 - 2TET H27 77 3.328 3.428 -0.353 - 2TET H28 78 3.746 3.209 -0.457 - 2TET H29 79 3.976 3.139 -0.452 - 2TET H30 80 4.168 3.317 -0.490 - 2TET H31 81 3.860 3.610 -0.535 - 2TET H32 82 4.234 3.524 -0.569 - 2TET H33 83 4.093 3.659 -0.358 - 2TET H34 84 4.092 3.591 -0.762 - 2TET H35 85 4.187 3.718 -0.707 - 2TET H36 86 4.013 3.706 -0.656 - 2TET H37 87 3.420 3.182 -0.312 - 2TET H38 88 3.438 3.074 -0.099 - 3TET C45 89 4.274 3.746 -0.416 - 3TET O5 90 4.360 3.741 -0.504 - 3TET C46 91 4.293 3.804 -0.284 - 3TET C47 92 4.189 3.829 -0.193 - 3TET C48 93 4.215 3.898 -0.075 - 3TET C49 94 4.347 3.934 -0.033 - 3TET C50 95 4.363 4.005 0.094 - 3TET C51 96 4.361 3.940 0.218 - 3TET C52 97 4.375 4.011 0.339 - 3TET C53 98 4.401 4.147 0.338 - 3TET O6 99 4.431 4.206 0.461 - 3TET C54 100 4.457 4.345 0.457 - 3TET C55 101 4.396 4.221 0.215 - 3TET C56 102 4.380 4.147 0.096 - 3TET C57 103 4.326 3.801 0.233 - 3TET C58 104 4.409 3.697 0.191 - 3TET C59 105 4.366 3.566 0.219 - 3TET C60 106 4.244 3.536 0.273 - 3TET C61 107 4.155 3.640 0.310 - 3TET C62 108 4.205 3.767 0.289 - 3TET C63 109 4.014 3.603 0.349 - 3TET N3 110 3.925 3.666 0.250 - 3TET C64 111 3.977 3.648 0.495 - 3TET C65 112 4.452 3.906 -0.121 - 3TET C66 113 4.422 3.848 -0.246 - 3TET H39 114 4.090 3.807 -0.229 - 3TET H40 115 4.137 3.923 -0.002 - 3TET H41 116 4.373 3.960 0.435 - 3TET H42 117 4.542 4.367 0.391 - 3TET H43 118 4.488 4.368 0.560 - 3TET H44 119 4.367 4.405 0.440 - 3TET H45 120 4.406 4.329 0.204 - 3TET H46 121 4.389 4.209 0.008 - 3TET H47 122 4.509 3.721 0.155 - 3TET H48 123 4.425 3.479 0.191 - 3TET H49 124 4.218 3.431 0.276 - 3TET H50 125 4.130 3.843 0.312 - 3TET H51 126 4.007 3.495 0.341 - 3TET H52 127 3.938 3.766 0.231 - 3TET H53 128 3.886 3.595 0.526 - 3TET H54 129 3.957 3.756 0.493 - 3TET H55 130 4.050 3.620 0.571 - 3TET H56 131 4.551 3.945 -0.093 - 3TET H57 132 4.503 3.835 -0.318 - 4TET C67 133 3.809 3.606 0.196 - 4TET O7 134 3.769 3.495 0.223 - 4TET C68 135 3.739 3.679 0.085 - 4TET C69 136 3.604 3.638 0.048 - 4TET C70 137 3.531 3.707 -0.046 - 4TET C71 138 3.592 3.814 -0.111 - 4TET C72 139 3.527 3.885 -0.215 - 4TET C73 140 3.500 4.026 -0.216 - 4TET C74 141 3.431 4.087 -0.326 - 4TET C75 142 3.387 4.012 -0.436 - 4TET O8 143 3.326 4.084 -0.535 - 4TET C76 144 3.337 4.030 -0.672 - 4TET C77 145 3.416 3.877 -0.433 - 4TET C78 146 3.481 3.818 -0.327 - 4TET C79 147 3.540 4.112 -0.104 - 4TET C80 148 3.600 4.235 -0.140 - 4TET C81 149 3.660 4.311 -0.040 - 4TET C82 150 3.647 4.275 0.090 - 4TET C83 151 3.584 4.158 0.134 - 4TET C84 152 3.527 4.080 0.029 - 4TET C85 153 3.582 4.112 0.274 - 4TET N4 154 3.683 4.008 0.287 - 4TET C86 155 3.444 4.059 0.315 - 4TET C87 156 3.724 3.850 -0.085 - 4TET C88 157 3.793 3.789 0.019 - 4TET H58 158 3.556 3.556 0.100 - 4TET H59 159 3.427 3.686 -0.071 - 4TET H60 160 3.395 4.190 -0.329 - 4TET H61 161 3.315 4.108 -0.746 - 4TET H62 162 3.266 3.949 -0.689 - 4TET H63 163 3.436 3.995 -0.699 - 4TET H64 164 3.395 3.811 -0.517 - 4TET H65 165 3.507 3.713 -0.336 - 4TET H66 166 3.618 4.274 -0.240 - 4TET H67 167 3.720 4.396 -0.071 - 4TET H68 168 3.702 4.332 0.165 - 4TET H69 169 3.475 3.990 0.061 - 4TET H70 170 3.597 4.197 0.342 - 4TET H71 171 3.674 3.924 0.232 - 4TET H72 172 3.431 4.049 0.423 - 4TET H73 173 3.437 3.954 0.285 - 4TET H74 174 3.356 4.112 0.275 - 4TET H75 175 3.767 3.928 -0.147 - 4TET H76 176 3.884 3.836 0.051 - 5CAP C89 177 3.539 2.848 -0.367 - 5CAP O9 178 3.667 2.905 -0.328 - 5CAP H77 179 3.517 2.870 -0.473 - 5CAP H78 180 3.467 2.899 -0.304 - 5CAP H79 181 3.527 2.740 -0.364 - 6CAP C90 182 4.068 4.113 0.485 - 6CAP C91 183 3.990 4.206 0.380 - 6CAP C92 184 4.058 4.220 0.247 - 6CAP C93 185 3.994 4.348 0.443 - 6CAP O10 186 3.848 4.174 0.358 - 6CAP C94 187 3.816 4.046 0.313 - 6CAP O11 188 3.899 3.955 0.293 - 6CAP H80 189 4.068 4.006 0.458 - 6CAP H81 190 4.014 4.125 0.579 - 6CAP H82 191 4.173 4.143 0.495 - 6CAP H83 192 3.997 4.272 0.174 - 6CAP H84 193 4.081 4.120 0.211 - 6CAP H85 194 4.153 4.274 0.258 - 6CAP H86 195 3.927 4.356 0.529 - 6CAP H87 196 4.094 4.372 0.479 - 6CAP H88 197 3.955 4.421 0.372 - 4.31111 4.31111 4.31111 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 291400.0 - 197 - 1TET C1 1 3.942 2.381 0.044 - 1TET O1 2 4.002 2.279 0.067 - 1TET C2 3 4.013 2.509 0.076 - 1TET C3 4 4.142 2.512 0.134 - 1TET C4 5 4.205 2.635 0.167 - 1TET C5 6 4.137 2.758 0.144 - 1TET C6 7 4.212 2.882 0.180 - 1TET C7 8 4.154 2.987 0.262 - 1TET C8 9 4.235 3.099 0.294 - 1TET C9 10 4.367 3.108 0.248 - 1TET O2 11 4.441 3.213 0.293 - 1TET C10 12 4.564 3.241 0.228 - 1TET C11 13 4.423 2.998 0.173 - 1TET C12 14 4.347 2.887 0.137 - 1TET C13 15 4.015 2.992 0.303 - 1TET C14 16 3.959 2.879 0.373 - 1TET C15 17 3.829 2.876 0.420 - 1TET C16 18 3.752 2.989 0.388 - 1TET C17 19 3.801 3.109 0.341 - 1TET C18 20 3.932 3.104 0.292 - 1TET C19 21 3.704 3.226 0.323 - 1TET N1 22 3.697 3.266 0.180 - 1TET C20 23 3.744 3.351 0.406 - 1TET C21 24 4.009 2.754 0.091 - 1TET C22 25 3.949 2.633 0.056 - 1TET H1 26 4.192 2.417 0.146 - 1TET H2 27 4.306 2.631 0.206 - 1TET H3 28 4.187 3.185 0.338 - 1TET H4 29 4.600 3.339 0.258 - 1TET H5 30 4.556 3.236 0.119 - 1TET H6 31 4.639 3.166 0.251 - 1TET H7 32 4.525 3.012 0.140 - 1TET H8 33 4.396 2.806 0.084 - 1TET H9 34 4.027 2.795 0.383 - 1TET H10 35 3.791 2.789 0.474 - 1TET H11 36 3.650 2.974 0.421 - 1TET H12 37 3.971 3.198 0.256 - 1TET H13 38 3.606 3.190 0.356 - 1TET H14 39 3.740 3.352 0.147 - 1TET H15 40 3.849 3.374 0.384 - 1TET H16 41 3.731 3.321 0.510 - 1TET H17 42 3.675 3.431 0.380 - 1TET H18 43 3.950 2.846 0.086 - 1TET H19 44 3.845 2.629 0.021 - 2TET C23 45 3.609 3.212 0.087 - 2TET O3 46 3.534 3.126 0.131 - 2TET C24 47 3.588 3.263 -0.048 - 2TET C25 48 3.484 3.226 -0.125 - 2TET C26 49 3.457 3.284 -0.250 - 2TET C27 50 3.538 3.386 -0.301 - 2TET C28 51 3.513 3.440 -0.435 - 2TET C29 52 3.615 3.463 -0.531 - 2TET C30 53 3.579 3.533 -0.650 - 2TET C31 54 3.448 3.585 -0.671 - 2TET O4 55 3.419 3.662 -0.782 - 2TET C32 56 3.473 3.623 -0.906 - 2TET C33 57 3.349 3.553 -0.581 - 2TET C34 58 3.380 3.483 -0.464 - 2TET C35 59 3.756 3.435 -0.512 - 2TET C36 60 3.794 3.311 -0.457 - 2TET C37 61 3.929 3.281 -0.430 - 2TET C38 62 4.030 3.377 -0.453 - 2TET C39 63 3.991 3.504 -0.510 - 2TET C40 64 3.856 3.523 -0.541 - 2TET C41 65 4.094 3.607 -0.542 - 2TET N2 66 4.116 3.692 -0.418 - 2TET C42 67 4.054 3.701 -0.657 - 2TET C43 68 3.648 3.425 -0.225 - 2TET C44 69 3.676 3.367 -0.103 - 2TET H20 70 3.407 3.161 -0.084 - 2TET H21 71 3.367 3.251 -0.300 - 2TET H22 72 3.656 3.557 -0.722 - 2TET H23 73 3.436 3.694 -0.980 - 2TET H24 74 3.462 3.517 -0.930 - 2TET H25 75 3.581 3.639 -0.906 - 2TET H26 76 3.250 3.584 -0.609 - 2TET H27 77 3.293 3.464 -0.402 - 2TET H28 78 3.715 3.241 -0.432 - 2TET H29 79 3.957 3.182 -0.393 - 2TET H30 80 4.130 3.352 -0.422 - 2TET H31 81 3.833 3.617 -0.589 - 2TET H32 82 4.188 3.563 -0.574 - 2TET H33 83 4.046 3.685 -0.345 - 2TET H34 84 4.011 3.638 -0.735 - 2TET H35 85 4.140 3.750 -0.705 - 2TET H36 86 3.983 3.772 -0.615 - 2TET H37 87 3.718 3.502 -0.254 - 2TET H38 88 3.754 3.413 -0.045 - 3TET C45 89 4.229 3.764 -0.394 - 3TET O5 90 4.311 3.778 -0.486 - 3TET C46 91 4.256 3.844 -0.273 - 3TET C47 92 4.388 3.900 -0.263 - 3TET C48 93 4.428 3.966 -0.144 - 3TET C49 94 4.339 3.978 -0.042 - 3TET C50 95 4.375 4.033 0.085 - 3TET C51 96 4.361 3.973 0.214 - 3TET C52 97 4.403 4.040 0.331 - 3TET C53 98 4.459 4.166 0.324 - 3TET O6 99 4.498 4.231 0.437 - 3TET C54 100 4.409 4.225 0.553 - 3TET C55 101 4.480 4.226 0.199 - 3TET C56 102 4.439 4.162 0.079 - 3TET C57 103 4.317 3.835 0.232 - 3TET C58 104 4.412 3.733 0.244 - 3TET C59 105 4.362 3.603 0.275 - 3TET C60 106 4.230 3.577 0.301 - 3TET C61 107 4.135 3.682 0.289 - 3TET C62 108 4.183 3.807 0.259 - 3TET C63 109 3.990 3.645 0.306 - 3TET N3 110 3.907 3.716 0.213 - 3TET C64 111 3.951 3.677 0.451 - 3TET C65 112 4.208 3.925 -0.051 - 3TET C66 113 4.165 3.858 -0.174 - 3TET H39 114 4.465 3.890 -0.339 - 3TET H40 115 4.528 4.008 -0.138 - 3TET H41 116 4.377 3.996 0.427 - 3TET H42 117 4.305 4.245 0.525 - 3TET H43 118 4.429 4.301 0.628 - 3TET H44 119 4.427 4.129 0.602 - 3TET H45 120 4.535 4.319 0.188 - 3TET H46 121 4.452 4.220 -0.011 - 3TET H47 122 4.518 3.757 0.245 - 3TET H48 123 4.433 3.521 0.285 - 3TET H49 124 4.192 3.478 0.321 - 3TET H50 125 4.117 3.893 0.249 - 3TET H51 126 3.983 3.537 0.289 - 3TET H52 127 3.900 3.816 0.229 - 3TET H53 128 3.848 3.643 0.468 - 3TET H54 129 3.953 3.787 0.462 - 3TET H55 130 4.013 3.638 0.532 - 3TET H56 131 4.141 3.922 0.033 - 3TET H57 132 4.067 3.814 -0.188 - 4TET C67 133 3.807 3.657 0.138 - 4TET O7 134 3.797 3.535 0.153 - 4TET C68 135 3.729 3.731 0.038 - 4TET C69 136 3.605 3.685 -0.003 - 4TET C70 137 3.533 3.744 -0.102 - 4TET C71 138 3.577 3.859 -0.164 - 4TET C72 139 3.506 3.928 -0.276 - 4TET C73 140 3.491 4.072 -0.278 - 4TET C74 141 3.422 4.129 -0.385 - 4TET C75 142 3.365 4.056 -0.494 - 4TET O8 143 3.292 4.110 -0.597 - 4TET C76 144 3.334 4.239 -0.640 - 4TET C77 145 3.368 3.921 -0.479 - 4TET C78 146 3.440 3.854 -0.377 - 4TET C79 147 3.553 4.168 -0.183 - 4TET C80 148 3.632 4.275 -0.237 - 4TET C81 149 3.677 4.370 -0.147 - 4TET C82 150 3.656 4.364 -0.008 - 4TET C83 151 3.584 4.250 0.045 - 4TET C84 152 3.530 4.160 -0.045 - 4TET C85 153 3.568 4.234 0.192 - 4TET N4 154 3.654 4.116 0.231 - 4TET C86 155 3.425 4.210 0.243 - 4TET C87 156 3.700 3.915 -0.119 - 4TET C88 157 3.773 3.851 -0.019 - 4TET H58 158 3.573 3.589 0.036 - 4TET H59 159 3.441 3.700 -0.138 - 4TET H60 160 3.420 4.237 -0.383 - 4TET H61 161 3.293 4.320 -0.580 - 4TET H62 162 3.301 4.249 -0.744 - 4TET H63 163 3.444 4.251 -0.644 - 4TET H64 164 3.311 3.857 -0.546 - 4TET H65 165 3.444 3.746 -0.372 - 4TET H66 166 3.640 4.291 -0.344 - 4TET H67 167 3.731 4.453 -0.191 - 4TET H68 168 3.685 4.446 0.057 - 4TET H69 169 3.472 4.076 -0.007 - 4TET H70 170 3.612 4.323 0.238 - 4TET H71 171 3.614 4.023 0.243 - 4TET H72 172 3.376 4.122 0.202 - 4TET H73 173 3.367 4.298 0.215 - 4TET H74 174 3.430 4.210 0.352 - 4TET H75 175 3.743 4.005 -0.164 - 4TET H76 176 3.866 3.899 0.014 - 5CAP C89 177 3.745 2.264 -0.027 - 5CAP O9 178 3.813 2.390 -0.017 - 5CAP H77 179 3.795 2.206 -0.106 - 5CAP H78 180 3.643 2.292 -0.056 - 5CAP H79 181 3.725 2.214 0.068 - 6CAP C90 182 4.009 4.230 0.093 - 6CAP C91 183 3.980 4.264 0.237 - 6CAP C92 184 4.002 4.416 0.246 - 6CAP C93 185 4.073 4.203 0.348 - 6CAP O10 186 3.843 4.242 0.273 - 6CAP C94 187 3.793 4.120 0.251 - 6CAP O11 188 3.842 4.011 0.281 - 6CAP H80 189 4.013 4.121 0.082 - 6CAP H81 190 4.107 4.269 0.067 - 6CAP H82 191 3.926 4.262 0.029 - 6CAP H83 192 3.924 4.465 0.188 - 6CAP H84 193 4.094 4.447 0.197 - 6CAP H85 194 4.006 4.461 0.346 - 6CAP H86 195 4.049 4.229 0.452 - 6CAP H87 196 4.081 4.094 0.340 - 6CAP H88 197 4.172 4.244 0.332 - 4.32263 4.32263 4.32263 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292000.0 - 197 - 1TET C1 1 3.957 2.838 0.736 - 1TET O1 2 3.859 2.800 0.802 - 1TET C2 3 3.961 2.780 0.597 - 1TET C3 4 4.070 2.801 0.515 - 1TET C4 5 4.085 2.748 0.382 - 1TET C5 6 3.982 2.664 0.331 - 1TET C6 7 3.990 2.599 0.196 - 1TET C7 8 4.035 2.662 0.076 - 1TET C8 9 4.034 2.583 -0.041 - 1TET C9 10 3.985 2.453 -0.046 - 1TET O2 11 3.969 2.392 -0.168 - 1TET C10 12 3.876 2.287 -0.176 - 1TET C11 13 3.956 2.388 0.074 - 1TET C12 14 3.959 2.458 0.194 - 1TET C13 15 4.080 2.798 0.062 - 1TET C14 16 4.207 2.823 0.011 - 1TET C15 17 4.252 2.954 -0.016 - 1TET C16 18 4.163 3.062 0.008 - 1TET C17 19 4.040 3.034 0.067 - 1TET C18 20 4.000 2.907 0.095 - 1TET C19 21 3.954 3.158 0.108 - 1TET N1 22 3.901 3.225 -0.004 - 1TET C20 23 4.032 3.250 0.202 - 1TET C21 24 3.870 2.649 0.415 - 1TET C22 25 3.862 2.703 0.543 - 1TET H1 26 4.149 2.864 0.554 - 1TET H2 27 4.170 2.771 0.319 - 1TET H3 28 4.048 2.636 -0.134 - 1TET H4 29 3.842 2.272 -0.280 - 1TET H5 30 3.792 2.301 -0.109 - 1TET H6 31 3.925 2.198 -0.137 - 1TET H7 32 3.943 2.281 0.082 - 1TET H8 33 3.938 2.396 0.280 - 1TET H9 34 4.273 2.738 0.001 - 1TET H10 35 4.352 2.975 -0.053 - 1TET H11 36 4.198 3.164 -0.012 - 1TET H12 37 3.912 2.885 0.153 - 1TET H13 38 3.876 3.115 0.172 - 1TET H14 39 3.935 3.320 -0.024 - 1TET H15 40 3.960 3.306 0.263 - 1TET H16 41 4.088 3.324 0.148 - 1TET H17 42 4.096 3.194 0.271 - 1TET H18 43 3.789 2.587 0.377 - 1TET H19 44 3.772 2.690 0.603 - 2TET C23 45 3.805 3.170 -0.093 - 2TET O3 46 3.760 3.062 -0.067 - 2TET C24 47 3.762 3.253 -0.208 - 2TET C25 48 3.790 3.393 -0.221 - 2TET C26 49 3.744 3.466 -0.335 - 2TET C27 50 3.678 3.400 -0.442 - 2TET C28 51 3.643 3.467 -0.565 - 2TET C29 52 3.732 3.555 -0.633 - 2TET C30 53 3.685 3.629 -0.740 - 2TET C31 54 3.552 3.625 -0.784 - 2TET O4 55 3.497 3.698 -0.887 - 2TET C32 56 3.578 3.795 -0.953 - 2TET C33 57 3.464 3.536 -0.713 - 2TET C34 58 3.511 3.453 -0.612 - 2TET C35 59 3.883 3.558 -0.603 - 2TET C36 60 3.948 3.434 -0.584 - 2TET C37 61 4.091 3.422 -0.572 - 2TET C38 62 4.169 3.540 -0.576 - 2TET C39 63 4.109 3.667 -0.599 - 2TET C40 64 3.963 3.675 -0.619 - 2TET C41 65 4.197 3.787 -0.609 - 2TET N2 66 4.183 3.868 -0.485 - 2TET C42 67 4.169 3.882 -0.727 - 2TET C43 68 3.647 3.264 -0.421 - 2TET C44 69 3.688 3.190 -0.310 - 2TET H20 70 3.845 3.439 -0.140 - 2TET H21 71 3.784 3.567 -0.347 - 2TET H22 72 3.759 3.680 -0.799 - 2TET H23 73 3.609 3.878 -0.887 - 2TET H24 74 3.518 3.832 -1.036 - 2TET H25 75 3.671 3.749 -0.987 - 2TET H26 76 3.360 3.542 -0.740 - 2TET H27 77 3.441 3.384 -0.566 - 2TET H28 78 3.897 3.338 -0.586 - 2TET H29 79 4.135 3.326 -0.551 - 2TET H30 80 4.276 3.533 -0.565 - 2TET H31 81 3.912 3.769 -0.637 - 2TET H32 82 4.296 3.745 -0.630 - 2TET H33 83 4.100 3.851 -0.427 - 2TET H34 84 4.259 3.941 -0.743 - 2TET H35 85 4.084 3.942 -0.693 - 2TET H36 86 4.149 3.829 -0.821 - 2TET H37 87 3.586 3.217 -0.497 - 2TET H38 88 3.665 3.084 -0.302 - 3TET C45 89 4.292 3.934 -0.428 - 3TET O5 90 4.396 3.928 -0.490 - 3TET C46 91 4.287 4.004 -0.298 - 3TET C47 92 4.391 4.085 -0.259 - 3TET C48 93 4.384 4.161 -0.147 - 3TET C49 94 4.280 4.145 -0.054 - 3TET C50 95 4.278 4.223 0.074 - 3TET C51 96 4.272 4.144 0.188 - 3TET C52 97 4.264 4.211 0.309 - 3TET C53 98 4.267 4.353 0.313 - 3TET O6 99 4.269 4.418 0.433 - 3TET C54 100 4.220 4.555 0.436 - 3TET C55 101 4.260 4.427 0.196 - 3TET C56 102 4.275 4.360 0.077 - 3TET C57 103 4.290 3.994 0.191 - 3TET C58 104 4.398 3.929 0.134 - 3TET C59 105 4.411 3.793 0.138 - 3TET C60 106 4.306 3.721 0.194 - 3TET C61 107 4.194 3.783 0.256 - 3TET C62 108 4.186 3.924 0.250 - 3TET C63 109 4.088 3.702 0.319 - 3TET N3 110 3.966 3.740 0.247 - 3TET C64 111 4.083 3.735 0.466 - 3TET C65 112 4.175 4.054 -0.086 - 3TET C66 113 4.183 3.984 -0.208 - 3TET H39 114 4.479 4.094 -0.323 - 3TET H40 115 4.465 4.229 -0.124 - 3TET H41 116 4.257 4.153 0.401 - 3TET H42 117 4.161 4.593 0.353 - 3TET H43 118 4.304 4.626 0.438 - 3TET H44 119 4.165 4.568 0.529 - 3TET H45 120 4.272 4.535 0.194 - 3TET H46 121 4.280 4.421 -0.014 - 3TET H47 122 4.471 3.992 0.085 - 3TET H48 123 4.498 3.746 0.093 - 3TET H49 124 4.313 3.614 0.193 - 3TET H50 125 4.101 3.977 0.292 - 3TET H51 126 4.110 3.595 0.309 - 3TET H52 127 3.919 3.827 0.270 - 3TET H53 128 4.012 3.675 0.523 - 3TET H54 129 4.062 3.841 0.484 - 3TET H55 130 4.181 3.712 0.509 - 3TET H56 131 4.087 4.038 -0.025 - 3TET H57 132 4.100 3.921 -0.238 - 4TET C67 133 3.911 3.657 0.148 - 4TET O7 134 3.955 3.542 0.130 - 4TET C68 135 3.812 3.707 0.054 - 4TET C69 136 3.702 3.628 0.012 - 4TET C70 137 3.604 3.673 -0.073 - 4TET C71 138 3.610 3.806 -0.128 - 4TET C72 139 3.511 3.853 -0.225 - 4TET C73 140 3.457 3.985 -0.229 - 4TET C74 141 3.397 4.026 -0.347 - 4TET C75 142 3.378 3.938 -0.453 - 4TET O8 143 3.323 3.998 -0.570 - 4TET C76 144 3.255 3.910 -0.655 - 4TET C77 145 3.424 3.811 -0.444 - 4TET C78 146 3.488 3.764 -0.331 - 4TET C79 147 3.465 4.079 -0.116 - 4TET C80 148 3.512 4.209 -0.128 - 4TET C81 149 3.535 4.297 -0.015 - 4TET C82 150 3.521 4.236 0.113 - 4TET C83 151 3.483 4.104 0.130 - 4TET C84 152 3.450 4.032 0.016 - 4TET C85 153 3.486 4.044 0.274 - 4TET N4 154 3.605 3.969 0.298 - 4TET C86 155 3.360 3.956 0.298 - 4TET C87 156 3.723 3.884 -0.077 - 4TET C88 157 3.817 3.839 0.008 - 4TET H58 158 3.694 3.526 0.051 - 4TET H59 159 3.520 3.612 -0.105 - 4TET H60 160 3.356 4.126 -0.354 - 4TET H61 161 3.208 3.971 -0.733 - 4TET H62 162 3.180 3.856 -0.597 - 4TET H63 163 3.328 3.850 -0.711 - 4TET H64 164 3.423 3.737 -0.524 - 4TET H65 165 3.528 3.663 -0.338 - 4TET H66 166 3.536 4.248 -0.227 - 4TET H67 167 3.576 4.396 -0.024 - 4TET H68 168 3.524 4.292 0.207 - 4TET H69 169 3.421 3.928 0.022 - 4TET H70 170 3.473 4.124 0.346 - 4TET H71 171 3.619 3.892 0.234 - 4TET H72 172 3.268 4.015 0.299 - 4TET H73 173 3.366 3.911 0.398 - 4TET H74 174 3.344 3.869 0.234 - 4TET H75 175 3.730 3.986 -0.113 - 4TET H76 176 3.897 3.909 0.028 - 5CAP C89 177 4.038 2.961 0.913 - 5CAP O9 178 4.058 2.911 0.785 - 5CAP H77 179 3.950 3.025 0.929 - 5CAP H78 180 4.118 3.026 0.950 - 5CAP H79 181 4.030 2.878 0.985 - 6CAP C90 182 3.929 4.171 0.520 - 6CAP C91 183 3.834 4.231 0.419 - 6CAP C92 184 3.912 4.260 0.293 - 6CAP C93 185 3.777 4.361 0.470 - 6CAP O10 186 3.714 4.161 0.393 - 6CAP C94 187 3.721 4.031 0.339 - 6CAP O11 188 3.825 3.973 0.312 - 6CAP H80 189 3.987 4.090 0.476 - 6CAP H81 190 3.869 4.132 0.602 - 6CAP H82 191 4.001 4.239 0.565 - 6CAP H83 192 4.004 4.314 0.313 - 6CAP H84 193 3.849 4.320 0.225 - 6CAP H85 194 3.942 4.177 0.227 - 6CAP H86 195 3.706 4.405 0.401 - 6CAP H87 196 3.724 4.345 0.565 - 6CAP H88 197 3.860 4.429 0.492 - 4.33948 4.33948 4.33948 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292200.0 - 197 - 1TET C1 1 4.499 2.910 -0.125 - 1TET O1 2 4.602 2.841 -0.107 - 1TET C2 3 4.423 2.949 -0.007 - 1TET C3 4 4.461 2.901 0.119 - 1TET C4 5 4.387 2.950 0.222 - 1TET C5 6 4.281 3.035 0.215 - 1TET C6 7 4.210 3.087 0.334 - 1TET C7 8 4.067 3.096 0.340 - 1TET C8 9 4.009 3.158 0.450 - 1TET C9 10 4.089 3.200 0.557 - 1TET O2 11 4.016 3.265 0.658 - 1TET C10 12 4.057 3.238 0.790 - 1TET C11 13 4.228 3.181 0.561 - 1TET C12 14 4.285 3.133 0.442 - 1TET C13 15 3.968 3.034 0.235 - 1TET C14 16 4.005 2.918 0.156 - 1TET C15 17 3.913 2.862 0.068 - 1TET C16 18 3.790 2.927 0.049 - 1TET C17 19 3.749 3.036 0.125 - 1TET C18 20 3.842 3.087 0.218 - 1TET C19 21 3.615 3.091 0.100 - 1TET N1 22 3.623 3.181 -0.014 - 1TET C20 23 3.550 3.165 0.214 - 1TET C21 24 4.250 3.089 0.090 - 1TET C22 25 4.320 3.046 -0.024 - 1TET H1 26 4.541 2.828 0.132 - 1TET H2 27 4.411 2.910 0.321 - 1TET H3 28 3.904 3.168 0.474 - 1TET H4 29 4.093 3.136 0.810 - 1TET H5 30 3.980 3.271 0.860 - 1TET H6 31 4.148 3.297 0.802 - 1TET H7 32 4.295 3.190 0.645 - 1TET H8 33 4.393 3.127 0.442 - 1TET H9 34 4.097 2.864 0.177 - 1TET H10 35 3.933 2.769 0.017 - 1TET H11 36 3.723 2.883 -0.024 - 1TET H12 37 3.808 3.167 0.282 - 1TET H13 38 3.552 3.003 0.088 - 1TET H14 39 3.675 3.269 -0.006 - 1TET H15 40 3.455 3.217 0.195 - 1TET H16 41 3.608 3.251 0.250 - 1TET H17 42 3.538 3.099 0.300 - 1TET H18 43 4.170 3.158 0.067 - 1TET H19 44 4.297 3.091 -0.120 - 2TET C23 45 3.556 3.151 -0.137 - 2TET O3 46 3.515 3.037 -0.151 - 2TET C24 47 3.552 3.247 -0.254 - 2TET C25 48 3.465 3.218 -0.363 - 2TET C26 49 3.459 3.310 -0.467 - 2TET C27 50 3.535 3.428 -0.472 - 2TET C28 51 3.536 3.520 -0.588 - 2TET C29 52 3.658 3.558 -0.658 - 2TET C30 53 3.645 3.632 -0.771 - 2TET C31 54 3.517 3.684 -0.816 - 2TET O4 55 3.494 3.753 -0.931 - 2TET C32 56 3.616 3.808 -0.991 - 2TET C33 57 3.405 3.657 -0.735 - 2TET C34 58 3.419 3.578 -0.624 - 2TET C35 59 3.790 3.498 -0.624 - 2TET C36 60 3.810 3.366 -0.615 - 2TET C37 61 3.932 3.312 -0.578 - 2TET C38 62 4.043 3.390 -0.567 - 2TET C39 63 4.033 3.531 -0.588 - 2TET C40 64 3.903 3.580 -0.610 - 2TET C41 65 4.155 3.620 -0.582 - 2TET N2 66 4.169 3.681 -0.448 - 2TET C42 67 4.154 3.733 -0.693 - 2TET C43 68 3.615 3.462 -0.358 - 2TET C44 69 3.623 3.367 -0.255 - 2TET H20 70 3.403 3.128 -0.375 - 2TET H21 71 3.401 3.296 -0.557 - 2TET H22 72 3.732 3.646 -0.834 - 2TET H23 73 3.575 3.887 -1.054 - 2TET H24 74 3.662 3.734 -1.056 - 2TET H25 75 3.692 3.849 -0.924 - 2TET H26 76 3.310 3.695 -0.771 - 2TET H27 77 3.334 3.550 -0.563 - 2TET H28 78 3.725 3.299 -0.618 - 2TET H29 79 3.950 3.204 -0.572 - 2TET H30 80 4.139 3.344 -0.546 - 2TET H31 81 3.889 3.688 -0.620 - 2TET H32 82 4.242 3.558 -0.608 - 2TET H33 83 4.090 3.666 -0.386 - 2TET H34 84 4.128 3.698 -0.793 - 2TET H35 85 4.253 3.778 -0.700 - 2TET H36 86 4.089 3.819 -0.671 - 2TET H37 87 3.660 3.561 -0.348 - 2TET H38 88 3.684 3.389 -0.167 - 3TET C45 89 4.289 3.715 -0.387 - 3TET O5 90 4.392 3.700 -0.455 - 3TET C46 91 4.289 3.768 -0.251 - 3TET C47 92 4.408 3.816 -0.202 - 3TET C48 93 4.414 3.851 -0.069 - 3TET C49 94 4.306 3.855 0.021 - 3TET C50 95 4.326 3.903 0.156 - 3TET C51 96 4.286 3.828 0.273 - 3TET C52 97 4.302 3.883 0.403 - 3TET C53 98 4.345 4.015 0.416 - 3TET O6 99 4.357 4.057 0.546 - 3TET C54 100 4.350 4.201 0.569 - 3TET C55 101 4.386 4.083 0.301 - 3TET C56 102 4.370 4.039 0.174 - 3TET C57 103 4.232 3.688 0.260 - 3TET C58 104 4.303 3.581 0.199 - 3TET C59 105 4.253 3.457 0.201 - 3TET C60 106 4.122 3.437 0.238 - 3TET C61 107 4.044 3.533 0.300 - 3TET C62 108 4.109 3.655 0.316 - 3TET C63 109 3.902 3.517 0.347 - 3TET N3 110 3.822 3.600 0.254 - 3TET C64 111 3.877 3.551 0.489 - 3TET C65 112 4.185 3.819 -0.030 - 3TET C66 113 4.179 3.769 -0.161 - 3TET H39 114 4.505 3.827 -0.249 - 3TET H40 115 4.513 3.879 -0.030 - 3TET H41 116 4.260 3.838 0.493 - 3TET H42 117 4.275 4.240 0.500 - 3TET H43 118 4.449 4.247 0.557 - 3TET H44 119 4.318 4.224 0.671 - 3TET H45 120 4.430 4.181 0.317 - 3TET H46 121 4.398 4.100 0.090 - 3TET H47 122 4.390 3.606 0.139 - 3TET H48 123 4.319 3.380 0.161 - 3TET H49 124 4.073 3.341 0.227 - 3TET H50 125 4.056 3.738 0.363 - 3TET H51 126 3.872 3.413 0.334 - 3TET H52 127 3.802 3.697 0.279 - 3TET H53 128 3.913 3.648 0.522 - 3TET H54 129 3.916 3.470 0.552 - 3TET H55 130 3.769 3.555 0.508 - 3TET H56 131 4.090 3.811 0.020 - 3TET H57 132 4.082 3.740 -0.200 - 4TET C67 133 3.771 3.553 0.132 - 4TET O7 134 3.775 3.434 0.102 - 4TET C68 135 3.706 3.648 0.036 - 4TET C69 136 3.578 3.628 -0.014 - 4TET C70 137 3.518 3.714 -0.103 - 4TET C71 138 3.582 3.825 -0.144 - 4TET C72 139 3.520 3.916 -0.245 - 4TET C73 140 3.510 4.056 -0.228 - 4TET C74 141 3.462 4.137 -0.339 - 4TET C75 142 3.412 4.073 -0.454 - 4TET O8 143 3.357 4.140 -0.563 - 4TET C76 144 3.360 4.283 -0.554 - 4TET C77 145 3.419 3.931 -0.464 - 4TET C78 146 3.464 3.859 -0.363 - 4TET C79 147 3.539 4.125 -0.098 - 4TET C80 148 3.622 4.239 -0.098 - 4TET C81 149 3.657 4.300 0.021 - 4TET C82 150 3.610 4.249 0.142 - 4TET C83 151 3.525 4.135 0.144 - 4TET C84 152 3.498 4.073 0.023 - 4TET C85 153 3.491 4.081 0.283 - 4TET N4 154 3.572 3.958 0.305 - 4TET C86 155 3.344 4.039 0.304 - 4TET C87 156 3.706 3.860 -0.082 - 4TET C88 157 3.764 3.773 0.011 - 4TET H58 158 3.522 3.538 0.012 - 4TET H59 159 3.419 3.687 -0.139 - 4TET H60 160 3.460 4.245 -0.328 - 4TET H61 161 3.335 4.334 -0.647 - 4TET H62 162 3.462 4.315 -0.532 - 4TET H63 163 3.288 4.309 -0.476 - 4TET H64 164 3.378 3.887 -0.556 - 4TET H65 165 3.452 3.752 -0.380 - 4TET H66 166 3.646 4.285 -0.192 - 4TET H67 167 3.715 4.392 0.012 - 4TET H68 168 3.644 4.303 0.230 - 4TET H69 169 3.431 3.986 0.025 - 4TET H70 170 3.507 4.163 0.353 - 4TET H71 171 3.549 3.866 0.266 - 4TET H72 172 3.281 4.127 0.291 - 4TET H73 173 3.333 3.990 0.401 - 4TET H74 174 3.320 3.967 0.225 - 4TET H75 175 3.754 3.955 -0.104 - 4TET H76 176 3.863 3.804 0.044 - 5CAP C89 177 4.532 2.908 -0.357 - 5CAP O9 178 4.456 2.951 -0.247 - 5CAP H77 179 4.640 2.923 -0.348 - 5CAP H78 180 4.501 2.958 -0.450 - 5CAP H79 181 4.529 2.799 -0.364 - 6CAP C90 182 3.963 4.094 0.265 - 6CAP C91 183 3.895 4.103 0.401 - 6CAP C92 184 3.902 4.255 0.438 - 6CAP C93 185 3.963 4.015 0.507 - 6CAP O10 186 3.756 4.079 0.390 - 6CAP C94 187 3.704 3.971 0.336 - 6CAP O11 188 3.763 3.866 0.317 - 6CAP H80 189 3.915 4.169 0.202 - 6CAP H81 190 3.953 3.998 0.211 - 6CAP H82 191 4.069 4.119 0.275 - 6CAP H83 192 3.870 4.264 0.542 - 6CAP H84 193 3.839 4.315 0.372 - 6CAP H85 194 4.004 4.292 0.436 - 6CAP H86 195 3.964 3.910 0.473 - 6CAP H87 196 4.063 4.050 0.528 - 6CAP H88 197 3.905 4.014 0.600 - 4.33280 4.33280 4.33280 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 293400.0 - 197 - 1TET C1 1 4.321 2.692 -0.159 - 1TET O1 2 4.427 2.630 -0.155 - 1TET C2 3 4.281 2.771 -0.039 - 1TET C3 4 4.338 2.750 0.087 - 1TET C4 5 4.299 2.831 0.200 - 1TET C5 6 4.208 2.935 0.184 - 1TET C6 7 4.180 3.027 0.293 - 1TET C7 8 4.052 3.074 0.324 - 1TET C8 9 4.040 3.175 0.418 - 1TET C9 10 4.148 3.231 0.489 - 1TET O2 11 4.124 3.325 0.587 - 1TET C10 12 4.237 3.380 0.651 - 1TET C11 13 4.276 3.168 0.465 - 1TET C12 14 4.292 3.076 0.360 - 1TET C13 15 3.926 3.026 0.271 - 1TET C14 16 3.909 2.884 0.272 - 1TET C15 17 3.786 2.829 0.230 - 1TET C16 18 3.684 2.918 0.185 - 1TET C17 19 3.699 3.055 0.190 - 1TET C18 20 3.826 3.113 0.231 - 1TET C19 21 3.583 3.149 0.169 - 1TET N1 22 3.614 3.221 0.046 - 1TET C20 23 3.569 3.253 0.286 - 1TET C21 24 4.149 2.949 0.057 - 1TET C22 25 4.193 2.875 -0.052 - 1TET H1 26 4.416 2.675 0.096 - 1TET H2 27 4.343 2.804 0.296 - 1TET H3 28 3.939 3.210 0.437 - 1TET H4 29 4.295 3.302 0.702 - 1TET H5 30 4.210 3.444 0.736 - 1TET H6 31 4.295 3.441 0.581 - 1TET H7 32 4.363 3.196 0.523 - 1TET H8 33 4.388 3.029 0.343 - 1TET H9 34 3.991 2.820 0.304 - 1TET H10 35 3.764 2.723 0.235 - 1TET H11 36 3.585 2.879 0.160 - 1TET H12 37 3.836 3.220 0.235 - 1TET H13 38 3.490 3.095 0.157 - 1TET H14 39 3.700 3.272 0.034 - 1TET H15 40 3.524 3.206 0.373 - 1TET H16 41 3.524 3.349 0.258 - 1TET H17 42 3.664 3.293 0.321 - 1TET H18 43 4.078 3.031 0.039 - 1TET H19 44 4.147 2.893 -0.148 - 2TET C23 45 3.536 3.205 -0.070 - 2TET O3 46 3.445 3.121 -0.070 - 2TET C24 47 3.566 3.271 -0.199 - 2TET C25 48 3.482 3.247 -0.306 - 2TET C26 49 3.496 3.328 -0.422 - 2TET C27 50 3.586 3.435 -0.428 - 2TET C28 51 3.601 3.514 -0.551 - 2TET C29 52 3.726 3.528 -0.618 - 2TET C30 53 3.730 3.629 -0.723 - 2TET C31 54 3.618 3.710 -0.756 - 2TET O4 55 3.631 3.812 -0.850 - 2TET C32 56 3.549 3.925 -0.823 - 2TET C33 57 3.496 3.688 -0.691 - 2TET C34 58 3.491 3.592 -0.585 - 2TET C35 59 3.859 3.462 -0.597 - 2TET C36 60 3.872 3.326 -0.576 - 2TET C37 61 4.004 3.266 -0.564 - 2TET C38 62 4.118 3.343 -0.572 - 2TET C39 63 4.108 3.480 -0.604 - 2TET C40 64 3.981 3.535 -0.607 - 2TET C41 65 4.234 3.566 -0.626 - 2TET N2 66 4.251 3.647 -0.501 - 2TET C42 67 4.221 3.651 -0.754 - 2TET C43 68 3.672 3.455 -0.318 - 2TET C44 69 3.667 3.373 -0.206 - 2TET H20 70 3.400 3.176 -0.297 - 2TET H21 71 3.434 3.319 -0.510 - 2TET H22 72 3.818 3.653 -0.781 - 2TET H23 73 3.538 3.942 -0.717 - 2TET H24 74 3.449 3.896 -0.861 - 2TET H25 75 3.594 4.013 -0.871 - 2TET H26 76 3.408 3.748 -0.709 - 2TET H27 77 3.400 3.574 -0.528 - 2TET H28 78 3.787 3.258 -0.573 - 2TET H29 79 4.009 3.159 -0.549 - 2TET H30 80 4.218 3.305 -0.555 - 2TET H31 81 3.979 3.642 -0.626 - 2TET H32 82 4.318 3.500 -0.651 - 2TET H33 83 4.185 3.626 -0.426 - 2TET H34 84 4.300 3.727 -0.755 - 2TET H35 85 4.122 3.697 -0.766 - 2TET H36 86 4.239 3.588 -0.841 - 2TET H37 87 3.751 3.529 -0.325 - 2TET H38 88 3.731 3.397 -0.122 - 3TET C45 89 4.376 3.694 -0.458 - 3TET O5 90 4.471 3.678 -0.531 - 3TET C46 91 4.379 3.756 -0.322 - 3TET C47 92 4.496 3.798 -0.268 - 3TET C48 93 4.495 3.870 -0.142 - 3TET C49 94 4.378 3.887 -0.073 - 3TET C50 95 4.376 3.964 0.050 - 3TET C51 96 4.304 3.926 0.165 - 3TET C52 97 4.299 4.010 0.276 - 3TET C53 98 4.369 4.131 0.275 - 3TET O6 99 4.358 4.204 0.393 - 3TET C54 100 4.445 4.312 0.421 - 3TET C55 101 4.441 4.173 0.161 - 3TET C56 102 4.446 4.087 0.051 - 3TET C57 103 4.254 3.782 0.185 - 3TET C58 104 4.333 3.669 0.152 - 3TET C59 105 4.288 3.537 0.182 - 3TET C60 106 4.168 3.512 0.246 - 3TET C61 107 4.087 3.618 0.286 - 3TET C62 108 4.134 3.751 0.260 - 3TET C63 109 3.951 3.590 0.349 - 3TET N3 110 3.851 3.651 0.262 - 3TET C64 111 3.945 3.645 0.493 - 3TET C65 112 4.260 3.833 -0.121 - 3TET C66 113 4.260 3.772 -0.249 - 3TET H39 114 4.587 3.793 -0.326 - 3TET H40 115 4.584 3.913 -0.099 - 3TET H41 116 4.237 3.984 0.361 - 3TET H42 117 4.422 4.365 0.513 - 3TET H43 118 4.445 4.387 0.341 - 3TET H44 119 4.549 4.276 0.423 - 3TET H45 120 4.498 4.266 0.157 - 3TET H46 121 4.509 4.109 -0.036 - 3TET H47 122 4.431 3.680 0.106 - 3TET H48 123 4.350 3.462 0.134 - 3TET H49 124 4.139 3.409 0.262 - 3TET H50 125 4.066 3.830 0.288 - 3TET H51 126 3.939 3.481 0.350 - 3TET H52 127 3.848 3.753 0.256 - 3TET H53 128 4.009 3.582 0.556 - 3TET H54 129 3.843 3.635 0.532 - 3TET H55 130 3.970 3.751 0.502 - 3TET H56 131 4.173 3.849 -0.060 - 3TET H57 132 4.166 3.739 -0.290 - 4TET C67 133 3.779 3.583 0.167 - 4TET O7 134 3.798 3.464 0.151 - 4TET C68 135 3.700 3.657 0.065 - 4TET C69 136 3.578 3.606 0.019 - 4TET C70 137 3.496 3.675 -0.073 - 4TET C71 138 3.542 3.793 -0.129 - 4TET C72 139 3.457 3.869 -0.226 - 4TET C73 140 3.448 4.016 -0.233 - 4TET C74 141 3.384 4.068 -0.336 - 4TET C75 142 3.320 3.996 -0.448 - 4TET O8 143 3.256 4.056 -0.548 - 4TET C76 144 3.139 4.131 -0.513 - 4TET C77 145 3.332 3.856 -0.442 - 4TET C78 146 3.401 3.795 -0.334 - 4TET C79 147 3.503 4.112 -0.136 - 4TET C80 148 3.589 4.212 -0.179 - 4TET C81 149 3.647 4.301 -0.089 - 4TET C82 150 3.625 4.283 0.047 - 4TET C83 151 3.552 4.173 0.096 - 4TET C84 152 3.487 4.094 0.001 - 4TET C85 153 3.543 4.155 0.242 - 4TET N4 154 3.612 4.035 0.267 - 4TET C86 155 3.391 4.135 0.290 - 4TET C87 156 3.666 3.843 -0.091 - 4TET C88 157 3.743 3.777 0.012 - 4TET H58 158 3.542 3.512 0.057 - 4TET H59 159 3.399 3.635 -0.100 - 4TET H60 160 3.372 4.175 -0.344 - 4TET H61 161 3.099 4.191 -0.595 - 4TET H62 162 3.160 4.197 -0.429 - 4TET H63 163 3.057 4.063 -0.487 - 4TET H64 164 3.287 3.801 -0.524 - 4TET H65 165 3.416 3.688 -0.340 - 4TET H66 166 3.611 4.219 -0.285 - 4TET H67 167 3.711 4.388 -0.108 - 4TET H68 168 3.678 4.346 0.118 - 4TET H69 169 3.415 4.021 0.037 - 4TET H70 170 3.588 4.241 0.293 - 4TET H71 171 3.612 3.961 0.198 - 4TET H72 172 3.341 4.229 0.268 - 4TET H73 173 3.394 4.112 0.398 - 4TET H74 174 3.333 4.054 0.243 - 4TET H75 175 3.702 3.937 -0.130 - 4TET H76 176 3.833 3.832 0.037 - 5CAP C89 177 4.245 2.572 -0.342 - 5CAP O9 178 4.236 2.689 -0.264 - 5CAP H77 179 4.316 2.591 -0.422 - 5CAP H78 180 4.146 2.547 -0.381 - 5CAP H79 181 4.274 2.484 -0.283 - 6CAP C90 182 4.001 4.112 0.451 - 6CAP C91 183 3.863 4.133 0.522 - 6CAP C92 184 3.854 4.276 0.576 - 6CAP C93 185 3.838 4.022 0.629 - 6CAP O10 186 3.749 4.131 0.429 - 6CAP C94 187 3.726 4.030 0.339 - 6CAP O11 188 3.791 3.930 0.321 - 6CAP H80 189 4.086 4.153 0.507 - 6CAP H81 190 4.003 4.171 0.358 - 6CAP H82 191 4.016 4.007 0.424 - 6CAP H83 192 3.938 4.295 0.643 - 6CAP H84 193 3.758 4.283 0.628 - 6CAP H85 194 3.851 4.352 0.497 - 6CAP H86 195 3.745 4.026 0.687 - 6CAP H87 196 3.850 3.924 0.584 - 6CAP H88 197 3.918 4.029 0.704 - 4.31537 4.31537 4.31537 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 293800.0 - 197 - 1TET C1 1 4.487 2.937 -0.143 - 1TET O1 2 4.547 2.830 -0.143 - 1TET C2 3 4.412 2.970 -0.027 - 1TET C3 4 4.421 2.898 0.095 - 1TET C4 5 4.354 2.950 0.210 - 1TET C5 6 4.255 3.053 0.198 - 1TET C6 7 4.174 3.088 0.318 - 1TET C7 8 4.035 3.093 0.327 - 1TET C8 9 3.972 3.154 0.435 - 1TET C9 10 4.046 3.205 0.540 - 1TET O2 11 3.983 3.255 0.657 - 1TET C10 12 4.060 3.300 0.764 - 1TET C11 13 4.187 3.188 0.538 - 1TET C12 14 4.248 3.129 0.431 - 1TET C13 15 3.945 3.050 0.221 - 1TET C14 16 3.975 2.932 0.141 - 1TET C15 17 3.881 2.883 0.047 - 1TET C16 18 3.758 2.946 0.027 - 1TET C17 19 3.727 3.062 0.097 - 1TET C18 20 3.824 3.113 0.188 - 1TET C19 21 3.592 3.124 0.087 - 1TET N1 22 3.618 3.222 -0.017 - 1TET C20 23 3.541 3.195 0.218 - 1TET C21 24 4.237 3.113 0.074 - 1TET C22 25 4.313 3.071 -0.033 - 1TET H1 26 4.496 2.824 0.115 - 1TET H2 27 4.364 2.897 0.305 - 1TET H3 28 3.865 3.159 0.449 - 1TET H4 29 4.134 3.376 0.735 - 1TET H5 30 4.104 3.214 0.816 - 1TET H6 31 4.001 3.347 0.844 - 1TET H7 32 4.242 3.206 0.630 - 1TET H8 33 4.354 3.111 0.427 - 1TET H9 34 4.072 2.886 0.156 - 1TET H10 35 3.915 2.800 -0.016 - 1TET H11 36 3.694 2.905 -0.051 - 1TET H12 37 3.811 3.207 0.239 - 1TET H13 38 3.522 3.047 0.056 - 1TET H14 39 3.670 3.304 0.014 - 1TET H15 40 3.540 3.120 0.298 - 1TET H16 41 3.439 3.232 0.204 - 1TET H17 42 3.602 3.279 0.256 - 1TET H18 43 4.168 3.196 0.059 - 1TET H19 44 4.300 3.126 -0.124 - 2TET C23 45 3.570 3.210 -0.143 - 2TET O3 46 3.496 3.114 -0.172 - 2TET C24 47 3.583 3.316 -0.246 - 2TET C25 48 3.497 3.329 -0.355 - 2TET C26 49 3.521 3.431 -0.445 - 2TET C27 50 3.634 3.511 -0.440 - 2TET C28 51 3.652 3.618 -0.544 - 2TET C29 52 3.759 3.621 -0.639 - 2TET C30 53 3.769 3.722 -0.733 - 2TET C31 54 3.670 3.821 -0.740 - 2TET O4 55 3.691 3.920 -0.836 - 2TET C32 56 3.630 4.047 -0.825 - 2TET C33 57 3.562 3.814 -0.648 - 2TET C34 58 3.562 3.722 -0.545 - 2TET C35 59 3.874 3.524 -0.625 - 2TET C36 60 3.850 3.384 -0.630 - 2TET C37 61 3.959 3.299 -0.620 - 2TET C38 62 4.090 3.352 -0.615 - 2TET C39 63 4.114 3.487 -0.623 - 2TET C40 64 4.002 3.578 -0.634 - 2TET C41 65 4.260 3.537 -0.623 - 2TET N2 66 4.272 3.605 -0.500 - 2TET C42 67 4.281 3.639 -0.739 - 2TET C43 68 3.720 3.500 -0.326 - 2TET C44 69 3.695 3.398 -0.236 - 2TET H20 70 3.412 3.264 -0.372 - 2TET H21 71 3.452 3.445 -0.528 - 2TET H22 72 3.854 3.740 -0.799 - 2TET H23 73 3.655 4.099 -0.919 - 2TET H24 74 3.668 4.102 -0.739 - 2TET H25 75 3.521 4.036 -0.828 - 2TET H26 76 3.489 3.894 -0.639 - 2TET H27 77 3.484 3.731 -0.470 - 2TET H28 78 3.753 3.338 -0.625 - 2TET H29 79 3.943 3.192 -0.610 - 2TET H30 80 4.166 3.275 -0.605 - 2TET H31 81 4.014 3.686 -0.643 - 2TET H32 82 4.326 3.451 -0.636 - 2TET H33 83 4.189 3.652 -0.463 - 2TET H34 84 4.387 3.647 -0.768 - 2TET H35 85 4.244 3.738 -0.713 - 2TET H36 86 4.229 3.600 -0.827 - 2TET H37 87 3.803 3.566 -0.303 - 2TET H38 88 3.767 3.371 -0.160 - 3TET C45 89 4.388 3.632 -0.435 - 3TET O5 90 4.494 3.606 -0.487 - 3TET C46 91 4.386 3.709 -0.299 - 3TET C47 92 4.502 3.755 -0.237 - 3TET C48 93 4.491 3.822 -0.116 - 3TET C49 94 4.365 3.837 -0.047 - 3TET C50 95 4.361 3.901 0.084 - 3TET C51 96 4.315 3.839 0.201 - 3TET C52 97 4.310 3.913 0.316 - 3TET C53 98 4.337 4.051 0.325 - 3TET O6 99 4.325 4.102 0.449 - 3TET C54 100 4.256 4.225 0.457 - 3TET C55 101 4.391 4.111 0.210 - 3TET C56 102 4.409 4.036 0.090 - 3TET C57 103 4.268 3.707 0.199 - 3TET C58 104 4.338 3.594 0.158 - 3TET C59 105 4.276 3.469 0.170 - 3TET C60 106 4.156 3.443 0.227 - 3TET C61 107 4.080 3.553 0.265 - 3TET C62 108 4.136 3.684 0.255 - 3TET C63 109 3.936 3.532 0.311 - 3TET N3 110 3.849 3.612 0.227 - 3TET C64 111 3.926 3.574 0.456 - 3TET C65 112 4.251 3.782 -0.108 - 3TET C66 113 4.259 3.717 -0.233 - 3TET H39 114 4.598 3.733 -0.282 - 3TET H40 115 4.582 3.852 -0.064 - 3TET H41 116 4.268 3.860 0.402 - 3TET H42 117 4.237 4.269 0.359 - 3TET H43 118 4.319 4.294 0.514 - 3TET H44 119 4.162 4.218 0.512 - 3TET H45 120 4.438 4.209 0.215 - 3TET H46 121 4.429 4.073 -0.010 - 3TET H47 122 4.435 3.611 0.112 - 3TET H48 123 4.325 3.379 0.134 - 3TET H49 124 4.111 3.344 0.234 - 3TET H50 125 4.077 3.770 0.288 - 3TET H51 126 3.906 3.427 0.313 - 3TET H52 127 3.837 3.708 0.261 - 3TET H53 128 3.991 3.520 0.525 - 3TET H54 129 3.823 3.557 0.488 - 3TET H55 130 3.957 3.677 0.473 - 3TET H56 131 4.155 3.787 -0.057 - 3TET H57 132 4.170 3.671 -0.273 - 4TET C67 133 3.766 3.560 0.132 - 4TET O7 134 3.768 3.442 0.101 - 4TET C68 135 3.667 3.636 0.054 - 4TET C69 136 3.532 3.592 0.049 - 4TET C70 137 3.442 3.672 -0.030 - 4TET C71 138 3.489 3.777 -0.117 - 4TET C72 139 3.407 3.852 -0.208 - 4TET C73 140 3.418 3.990 -0.223 - 4TET C74 141 3.352 4.053 -0.334 - 4TET C75 142 3.273 3.977 -0.416 - 4TET O8 143 3.221 4.050 -0.521 - 4TET C76 144 3.126 3.987 -0.610 - 4TET C77 145 3.251 3.846 -0.384 - 4TET C78 146 3.313 3.782 -0.282 - 4TET C79 147 3.502 4.075 -0.137 - 4TET C80 148 3.584 4.179 -0.195 - 4TET C81 149 3.655 4.266 -0.110 - 4TET C82 150 3.661 4.242 0.029 - 4TET C83 151 3.577 4.144 0.085 - 4TET C84 152 3.498 4.058 0.003 - 4TET C85 153 3.563 4.135 0.240 - 4TET N4 154 3.610 4.004 0.271 - 4TET C86 155 3.410 4.150 0.282 - 4TET C87 156 3.629 3.799 -0.122 - 4TET C88 157 3.713 3.733 -0.036 - 4TET H58 158 3.493 3.524 0.124 - 4TET H59 159 3.334 3.661 -0.028 - 4TET H60 160 3.359 4.161 -0.347 - 4TET H61 161 3.040 3.953 -0.552 - 4TET H62 162 3.162 3.902 -0.669 - 4TET H63 163 3.091 4.065 -0.679 - 4TET H64 164 3.180 3.786 -0.440 - 4TET H65 165 3.301 3.676 -0.266 - 4TET H66 166 3.590 4.198 -0.302 - 4TET H67 167 3.713 4.348 -0.153 - 4TET H68 168 3.721 4.311 0.089 - 4TET H69 169 3.432 3.985 0.049 - 4TET H70 170 3.636 4.208 0.279 - 4TET H71 171 3.607 3.930 0.201 - 4TET H72 172 3.395 4.144 0.390 - 4TET H73 173 3.347 4.068 0.248 - 4TET H74 174 3.366 4.243 0.244 - 4TET H75 175 3.665 3.866 -0.199 - 4TET H76 176 3.819 3.755 -0.044 - 5CAP C89 177 4.532 2.973 -0.364 - 5CAP O9 178 4.488 3.029 -0.247 - 5CAP H77 179 4.521 3.049 -0.442 - 5CAP H78 180 4.485 2.881 -0.397 - 5CAP H79 181 4.640 2.953 -0.363 - 6CAP C90 182 3.953 3.991 0.548 - 6CAP C91 183 3.804 4.025 0.586 - 6CAP C92 184 3.805 4.142 0.686 - 6CAP C93 185 3.749 3.909 0.670 - 6CAP O10 186 3.720 4.065 0.479 - 6CAP C94 187 3.697 3.975 0.375 - 6CAP O11 188 3.731 3.861 0.377 - 6CAP H80 189 4.010 3.957 0.634 - 6CAP H81 190 4.006 4.080 0.512 - 6CAP H82 191 3.955 3.915 0.468 - 6CAP H83 192 3.849 4.232 0.641 - 6CAP H84 193 3.872 4.108 0.765 - 6CAP H85 194 3.702 4.162 0.714 - 6CAP H86 195 3.772 3.925 0.776 - 6CAP H87 196 3.642 3.896 0.654 - 6CAP H88 197 3.806 3.821 0.640 - 4.31758 4.31758 4.31758 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294000.0 - 197 - 1TET C1 1 4.449 2.945 -0.200 - 1TET O1 2 4.529 2.854 -0.194 - 1TET C2 3 4.383 2.994 -0.079 - 1TET C3 4 4.453 2.974 0.042 - 1TET C4 5 4.393 3.013 0.166 - 1TET C5 6 4.262 3.072 0.169 - 1TET C6 7 4.197 3.122 0.291 - 1TET C7 8 4.060 3.104 0.329 - 1TET C8 9 4.014 3.155 0.448 - 1TET C9 10 4.088 3.232 0.533 - 1TET O2 11 4.025 3.267 0.650 - 1TET C10 12 4.101 3.349 0.742 - 1TET C11 13 4.225 3.250 0.495 - 1TET C12 14 4.280 3.193 0.379 - 1TET C13 15 3.968 3.021 0.252 - 1TET C14 16 4.002 2.895 0.206 - 1TET C15 17 3.899 2.819 0.134 - 1TET C16 18 3.769 2.871 0.116 - 1TET C17 19 3.735 3.000 0.160 - 1TET C18 20 3.839 3.072 0.232 - 1TET C19 21 3.598 3.053 0.121 - 1TET N1 22 3.607 3.157 0.020 - 1TET C20 23 3.519 3.110 0.237 - 1TET C21 24 4.197 3.094 0.043 - 1TET C22 25 4.261 3.053 -0.077 - 1TET H1 26 4.540 2.915 0.065 - 1TET H2 27 4.452 2.992 0.256 - 1TET H3 28 3.912 3.133 0.476 - 1TET H4 29 4.134 3.444 0.697 - 1TET H5 30 4.189 3.297 0.782 - 1TET H6 31 4.039 3.367 0.830 - 1TET H7 32 4.294 3.309 0.556 - 1TET H8 33 4.383 3.215 0.349 - 1TET H9 34 4.089 2.835 0.228 - 1TET H10 35 3.923 2.716 0.109 - 1TET H11 36 3.696 2.818 0.056 - 1TET H12 37 3.816 3.178 0.249 - 1TET H13 38 3.536 2.971 0.084 - 1TET H14 39 3.646 3.246 0.052 - 1TET H15 40 3.504 3.031 0.311 - 1TET H16 41 3.423 3.148 0.202 - 1TET H17 42 3.580 3.188 0.283 - 1TET H18 43 4.100 3.144 0.044 - 1TET H19 44 4.214 3.062 -0.174 - 2TET C23 45 3.582 3.144 -0.113 - 2TET O3 46 3.583 3.028 -0.153 - 2TET C24 47 3.572 3.252 -0.217 - 2TET C25 48 3.522 3.214 -0.347 - 2TET C26 49 3.519 3.310 -0.451 - 2TET C27 50 3.562 3.445 -0.430 - 2TET C28 51 3.568 3.530 -0.546 - 2TET C29 52 3.686 3.549 -0.622 - 2TET C30 53 3.673 3.628 -0.740 - 2TET C31 54 3.553 3.682 -0.785 - 2TET O4 55 3.541 3.764 -0.897 - 2TET C32 56 3.663 3.818 -0.953 - 2TET C33 57 3.438 3.655 -0.708 - 2TET C34 58 3.445 3.580 -0.589 - 2TET C35 59 3.818 3.492 -0.593 - 2TET C36 60 3.837 3.354 -0.582 - 2TET C37 61 3.968 3.296 -0.559 - 2TET C38 62 4.084 3.372 -0.571 - 2TET C39 63 4.067 3.511 -0.594 - 2TET C40 64 3.936 3.571 -0.597 - 2TET C41 65 4.181 3.602 -0.608 - 2TET N2 66 4.206 3.661 -0.474 - 2TET C42 67 4.169 3.718 -0.710 - 2TET C43 68 3.614 3.482 -0.305 - 2TET C44 69 3.618 3.387 -0.198 - 2TET H20 70 3.491 3.112 -0.368 - 2TET H21 71 3.471 3.278 -0.544 - 2TET H22 72 3.764 3.631 -0.799 - 2TET H23 73 3.721 3.743 -1.008 - 2TET H24 74 3.719 3.861 -0.870 - 2TET H25 75 3.640 3.902 -1.020 - 2TET H26 76 3.345 3.703 -0.733 - 2TET H27 77 3.351 3.561 -0.538 - 2TET H28 78 3.750 3.289 -0.583 - 2TET H29 79 3.966 3.189 -0.545 - 2TET H30 80 4.182 3.327 -0.574 - 2TET H31 81 3.930 3.678 -0.612 - 2TET H32 82 4.270 3.545 -0.637 - 2TET H33 83 4.120 3.671 -0.420 - 2TET H34 84 4.099 3.796 -0.679 - 2TET H35 85 4.144 3.685 -0.812 - 2TET H36 86 4.265 3.770 -0.719 - 2TET H37 87 3.651 3.584 -0.294 - 2TET H38 88 3.650 3.421 -0.100 - 3TET C45 89 4.327 3.692 -0.422 - 3TET O5 90 4.428 3.681 -0.487 - 3TET C46 91 4.335 3.749 -0.283 - 3TET C47 92 4.462 3.784 -0.227 - 3TET C48 93 4.466 3.841 -0.099 - 3TET C49 94 4.353 3.858 -0.016 - 3TET C50 95 4.358 3.907 0.122 - 3TET C51 96 4.291 3.844 0.232 - 3TET C52 97 4.299 3.894 0.360 - 3TET C53 98 4.374 4.008 0.395 - 3TET O6 99 4.393 4.058 0.521 - 3TET C54 100 4.344 3.986 0.632 - 3TET C55 101 4.441 4.067 0.288 - 3TET C56 102 4.433 4.025 0.152 - 3TET C57 103 4.221 3.720 0.218 - 3TET C58 104 4.284 3.608 0.160 - 3TET C59 105 4.221 3.485 0.142 - 3TET C60 106 4.092 3.473 0.193 - 3TET C61 107 4.026 3.575 0.269 - 3TET C62 108 4.088 3.703 0.275 - 3TET C63 109 3.895 3.550 0.338 - 3TET N3 110 3.791 3.621 0.266 - 3TET C64 111 3.895 3.593 0.487 - 3TET C65 112 4.232 3.827 -0.078 - 3TET C66 113 4.221 3.770 -0.203 - 3TET H39 114 4.554 3.761 -0.279 - 3TET H40 115 4.566 3.860 -0.060 - 3TET H41 116 4.248 3.844 0.442 - 3TET H42 117 4.235 3.987 0.633 - 3TET H43 118 4.377 4.032 0.725 - 3TET H44 119 4.375 3.881 0.627 - 3TET H45 120 4.494 4.158 0.314 - 3TET H46 121 4.475 4.075 0.064 - 3TET H47 122 4.385 3.610 0.119 - 3TET H48 123 4.278 3.406 0.093 - 3TET H49 124 4.040 3.377 0.187 - 3TET H50 125 4.035 3.781 0.328 - 3TET H51 126 3.884 3.441 0.337 - 3TET H52 127 3.807 3.719 0.243 - 3TET H53 128 3.974 3.536 0.539 - 3TET H54 129 3.798 3.582 0.535 - 3TET H55 130 3.921 3.699 0.492 - 3TET H56 131 4.142 3.837 -0.018 - 3TET H57 132 4.124 3.746 -0.245 - 4TET C67 133 3.720 3.560 0.164 - 4TET O7 134 3.713 3.436 0.162 - 4TET C68 135 3.659 3.649 0.063 - 4TET C69 136 3.526 3.624 0.014 - 4TET C70 137 3.468 3.711 -0.078 - 4TET C71 138 3.537 3.821 -0.127 - 4TET C72 139 3.474 3.905 -0.228 - 4TET C73 140 3.481 4.050 -0.228 - 4TET C74 141 3.424 4.117 -0.337 - 4TET C75 142 3.376 4.053 -0.449 - 4TET O8 143 3.332 4.133 -0.550 - 4TET C76 144 3.199 4.090 -0.597 - 4TET C77 145 3.374 3.911 -0.449 - 4TET C78 146 3.415 3.840 -0.335 - 4TET C79 147 3.524 4.125 -0.111 - 4TET C80 148 3.612 4.238 -0.126 - 4TET C81 149 3.656 4.310 -0.014 - 4TET C82 150 3.625 4.259 0.112 - 4TET C83 151 3.541 4.146 0.129 - 4TET C84 152 3.489 4.082 0.018 - 4TET C85 153 3.519 4.099 0.270 - 4TET N4 154 3.606 3.985 0.288 - 4TET C86 155 3.375 4.057 0.289 - 4TET C87 156 3.663 3.849 -0.080 - 4TET C88 157 3.725 3.765 0.017 - 4TET H58 158 3.475 3.533 0.044 - 4TET H59 159 3.368 3.690 -0.116 - 4TET H60 160 3.422 4.225 -0.335 - 4TET H61 161 3.220 4.016 -0.675 - 4TET H62 162 3.150 4.176 -0.644 - 4TET H63 163 3.128 4.056 -0.521 - 4TET H64 164 3.347 3.860 -0.540 - 4TET H65 165 3.411 3.733 -0.348 - 4TET H66 166 3.638 4.280 -0.222 - 4TET H67 167 3.715 4.400 -0.026 - 4TET H68 168 3.669 4.317 0.192 - 4TET H69 169 3.421 3.998 0.026 - 4TET H70 170 3.541 4.175 0.346 - 4TET H71 171 3.600 3.917 0.212 - 4TET H72 172 3.358 4.055 0.397 - 4TET H73 173 3.358 3.965 0.233 - 4TET H74 174 3.306 4.128 0.243 - 4TET H75 175 3.720 3.927 -0.130 - 4TET H76 176 3.823 3.793 0.052 - 5CAP C89 177 4.518 2.999 -0.416 - 5CAP O9 178 4.417 3.011 -0.312 - 5CAP H77 179 4.612 3.044 -0.384 - 5CAP H78 180 4.487 3.062 -0.500 - 5CAP H79 181 4.537 2.897 -0.447 - 6CAP C90 182 4.006 4.134 0.369 - 6CAP C91 183 3.891 4.139 0.468 - 6CAP C92 184 3.883 4.286 0.533 - 6CAP C93 185 3.909 4.043 0.591 - 6CAP O10 186 3.767 4.117 0.406 - 6CAP C94 187 3.734 4.005 0.338 - 6CAP O11 188 3.810 3.910 0.316 - 6CAP H80 189 4.101 4.151 0.419 - 6CAP H81 190 4.000 4.206 0.288 - 6CAP H82 191 4.011 4.033 0.328 - 6CAP H83 192 3.897 4.363 0.456 - 6CAP H84 193 3.957 4.303 0.611 - 6CAP H85 194 3.786 4.294 0.582 - 6CAP H86 195 3.901 3.939 0.559 - 6CAP H87 196 4.006 4.061 0.638 - 6CAP H88 197 3.825 4.061 0.659 - 4.31191 4.31191 4.31191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294200.0 - 197 - 1TET C1 1 4.278 2.651 -0.120 - 1TET O1 2 4.371 2.566 -0.111 - 1TET C2 3 4.258 2.744 -0.009 - 1TET C3 4 4.342 2.745 0.105 - 1TET C4 5 4.323 2.842 0.202 - 1TET C5 6 4.219 2.938 0.192 - 1TET C6 7 4.202 3.048 0.292 - 1TET C7 8 4.069 3.086 0.339 - 1TET C8 9 4.067 3.188 0.437 - 1TET C9 10 4.183 3.252 0.488 - 1TET O2 11 4.155 3.344 0.586 - 1TET C10 12 4.250 3.462 0.594 - 1TET C11 13 4.309 3.226 0.432 - 1TET C12 14 4.318 3.117 0.339 - 1TET C13 15 3.945 3.008 0.305 - 1TET C14 16 3.946 2.868 0.315 - 1TET C15 17 3.821 2.806 0.293 - 1TET C16 18 3.703 2.877 0.259 - 1TET C17 19 3.710 3.016 0.244 - 1TET C18 20 3.831 3.075 0.267 - 1TET C19 21 3.587 3.100 0.209 - 1TET N1 22 3.605 3.178 0.094 - 1TET C20 23 3.548 3.201 0.322 - 1TET C21 24 4.138 2.935 0.086 - 1TET C22 25 4.153 2.839 -0.016 - 1TET H1 26 4.432 2.685 0.116 - 1TET H2 27 4.388 2.850 0.289 - 1TET H3 28 3.972 3.213 0.483 - 1TET H4 29 4.217 3.530 0.673 - 1TET H5 30 4.258 3.512 0.497 - 1TET H6 31 4.351 3.426 0.616 - 1TET H7 32 4.398 3.273 0.471 - 1TET H8 33 4.417 3.104 0.296 - 1TET H9 34 4.030 2.815 0.357 - 1TET H10 35 3.813 2.698 0.309 - 1TET H11 36 3.609 2.828 0.239 - 1TET H12 37 3.834 3.184 0.255 - 1TET H13 38 3.505 3.031 0.197 - 1TET H14 39 3.618 3.278 0.103 - 1TET H15 40 3.540 3.152 0.419 - 1TET H16 41 3.452 3.247 0.294 - 1TET H17 42 3.626 3.275 0.342 - 1TET H18 43 4.053 2.999 0.065 - 1TET H19 44 4.084 2.830 -0.099 - 2TET C23 45 3.580 3.128 -0.034 - 2TET O3 46 3.524 3.017 -0.036 - 2TET C24 47 3.586 3.210 -0.156 - 2TET C25 48 3.517 3.168 -0.269 - 2TET C26 49 3.512 3.248 -0.389 - 2TET C27 50 3.571 3.375 -0.386 - 2TET C28 51 3.570 3.460 -0.500 - 2TET C29 52 3.688 3.521 -0.566 - 2TET C30 53 3.663 3.614 -0.667 - 2TET C31 54 3.534 3.657 -0.698 - 2TET O4 55 3.531 3.760 -0.789 - 2TET C32 56 3.411 3.781 -0.863 - 2TET C33 57 3.424 3.608 -0.629 - 2TET C34 58 3.446 3.512 -0.532 - 2TET C35 59 3.824 3.475 -0.539 - 2TET C36 60 3.858 3.343 -0.514 - 2TET C37 61 3.987 3.300 -0.502 - 2TET C38 62 4.094 3.387 -0.524 - 2TET C39 63 4.064 3.525 -0.554 - 2TET C40 64 3.925 3.566 -0.554 - 2TET C41 65 4.164 3.631 -0.581 - 2TET N2 66 4.180 3.707 -0.462 - 2TET C42 67 4.142 3.725 -0.693 - 2TET C43 68 3.645 3.419 -0.273 - 2TET C44 69 3.652 3.337 -0.164 - 2TET H20 70 3.468 3.070 -0.268 - 2TET H21 71 3.459 3.225 -0.481 - 2TET H22 72 3.742 3.657 -0.728 - 2TET H23 73 3.345 3.835 -0.794 - 2TET H24 74 3.358 3.690 -0.896 - 2TET H25 75 3.432 3.840 -0.952 - 2TET H26 76 3.325 3.636 -0.660 - 2TET H27 77 3.362 3.471 -0.477 - 2TET H28 78 3.780 3.269 -0.502 - 2TET H29 79 4.015 3.196 -0.492 - 2TET H30 80 4.197 3.354 -0.531 - 2TET H31 81 3.905 3.671 -0.565 - 2TET H32 82 4.265 3.596 -0.607 - 2TET H33 83 4.112 3.689 -0.388 - 2TET H34 84 4.058 3.794 -0.678 - 2TET H35 85 4.116 3.678 -0.789 - 2TET H36 86 4.229 3.786 -0.716 - 2TET H37 87 3.694 3.516 -0.260 - 2TET H38 88 3.710 3.381 -0.082 - 3TET C45 89 4.298 3.758 -0.414 - 3TET O5 90 4.400 3.749 -0.489 - 3TET C46 91 4.311 3.811 -0.277 - 3TET C47 92 4.439 3.864 -0.224 - 3TET C48 93 4.447 3.913 -0.092 - 3TET C49 94 4.336 3.910 -0.008 - 3TET C50 95 4.348 3.961 0.127 - 3TET C51 96 4.311 3.880 0.238 - 3TET C52 97 4.319 3.933 0.365 - 3TET C53 98 4.367 4.062 0.386 - 3TET O6 99 4.379 4.102 0.519 - 3TET C54 100 4.389 4.251 0.541 - 3TET C55 101 4.399 4.147 0.280 - 3TET C56 102 4.390 4.093 0.149 - 3TET C57 103 4.263 3.739 0.228 - 3TET C58 104 4.360 3.639 0.200 - 3TET C59 105 4.314 3.507 0.206 - 3TET C60 106 4.185 3.474 0.245 - 3TET C61 107 4.091 3.579 0.258 - 3TET C62 108 4.131 3.707 0.260 - 3TET C63 109 3.941 3.539 0.273 - 3TET N3 110 3.852 3.624 0.195 - 3TET C64 111 3.894 3.547 0.420 - 3TET C65 112 4.219 3.854 -0.056 - 3TET C66 113 4.205 3.811 -0.186 - 3TET H39 114 4.527 3.867 -0.286 - 3TET H40 115 4.547 3.941 -0.062 - 3TET H41 116 4.291 3.874 0.453 - 3TET H42 117 4.481 4.297 0.504 - 3TET H43 118 4.389 4.270 0.648 - 3TET H44 119 4.306 4.307 0.497 - 3TET H45 120 4.431 4.250 0.287 - 3TET H46 121 4.431 4.154 0.069 - 3TET H47 122 4.467 3.654 0.183 - 3TET H48 123 4.381 3.422 0.194 - 3TET H49 124 4.160 3.369 0.243 - 3TET H50 125 4.056 3.782 0.282 - 3TET H51 126 3.929 3.437 0.237 - 3TET H52 127 3.876 3.723 0.198 - 3TET H53 128 3.958 3.484 0.483 - 3TET H54 129 3.789 3.523 0.434 - 3TET H55 130 3.897 3.648 0.460 - 3TET H56 131 4.130 3.851 0.005 - 3TET H57 132 4.106 3.781 -0.219 - 4TET C67 133 3.746 3.587 0.118 - 4TET O7 134 3.699 3.469 0.134 - 4TET C68 135 3.692 3.678 0.017 - 4TET C69 136 3.572 3.651 -0.051 - 4TET C70 137 3.521 3.737 -0.143 - 4TET C71 138 3.590 3.850 -0.187 - 4TET C72 139 3.534 3.934 -0.288 - 4TET C73 140 3.522 4.079 -0.286 - 4TET C74 141 3.452 4.143 -0.392 - 4TET C75 142 3.399 4.073 -0.496 - 4TET O8 143 3.319 4.125 -0.593 - 4TET C76 144 3.206 4.199 -0.547 - 4TET C77 145 3.418 3.930 -0.500 - 4TET C78 146 3.481 3.863 -0.394 - 4TET C79 147 3.557 4.162 -0.173 - 4TET C80 148 3.637 4.280 -0.194 - 4TET C81 149 3.678 4.351 -0.084 - 4TET C82 150 3.652 4.311 0.049 - 4TET C83 151 3.574 4.196 0.073 - 4TET C84 152 3.534 4.126 -0.040 - 4TET C85 153 3.561 4.138 0.215 - 4TET N4 154 3.639 4.016 0.230 - 4TET C86 155 3.412 4.100 0.246 - 4TET C87 156 3.703 3.889 -0.110 - 4TET C88 157 3.756 3.798 -0.019 - 4TET H58 158 3.522 3.556 -0.038 - 4TET H59 159 3.427 3.716 -0.193 - 4TET H60 160 3.433 4.250 -0.397 - 4TET H61 161 3.229 4.303 -0.523 - 4TET H62 162 3.174 4.156 -0.451 - 4TET H63 163 3.123 4.207 -0.618 - 4TET H64 164 3.380 3.873 -0.585 - 4TET H65 165 3.507 3.758 -0.393 - 4TET H66 166 3.669 4.307 -0.294 - 4TET H67 167 3.733 4.443 -0.092 - 4TET H68 168 3.690 4.373 0.130 - 4TET H69 169 3.476 4.035 -0.030 - 4TET H70 170 3.591 4.214 0.287 - 4TET H71 171 3.630 3.947 0.155 - 4TET H72 172 3.399 4.083 0.353 - 4TET H73 173 3.372 4.008 0.203 - 4TET H74 174 3.350 4.186 0.222 - 4TET H75 175 3.748 3.986 -0.130 - 4TET H76 176 3.856 3.825 0.015 - 5CAP C89 177 4.207 2.583 -0.342 - 5CAP O9 178 4.197 2.670 -0.230 - 5CAP H77 179 4.312 2.571 -0.372 - 5CAP H78 180 4.159 2.633 -0.426 - 5CAP H79 181 4.160 2.485 -0.323 - 6CAP C90 182 4.025 4.163 0.221 - 6CAP C91 183 3.953 4.162 0.357 - 6CAP C92 184 3.952 4.306 0.416 - 6CAP C93 185 4.021 4.074 0.458 - 6CAP O10 186 3.810 4.129 0.350 - 6CAP C94 187 3.766 4.016 0.285 - 6CAP O11 188 3.827 3.909 0.279 - 6CAP H80 189 4.129 4.193 0.236 - 6CAP H81 190 3.978 4.238 0.154 - 6CAP H82 191 4.021 4.064 0.175 - 6CAP H83 192 3.872 4.367 0.372 - 6CAP H84 193 4.045 4.359 0.395 - 6CAP H85 194 3.954 4.299 0.526 - 6CAP H86 195 4.121 4.110 0.483 - 6CAP H87 196 3.968 4.071 0.554 - 6CAP H88 197 4.027 3.967 0.434 - 4.31523 4.31523 4.31523 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294400.0 - 197 - 1TET C1 1 3.894 2.524 -0.110 - 1TET O1 2 3.911 2.402 -0.097 - 1TET C2 3 3.982 2.619 -0.038 - 1TET C3 4 4.099 2.569 0.027 - 1TET C4 5 4.186 2.662 0.084 - 1TET C5 6 4.158 2.792 0.102 - 1TET C6 7 4.242 2.885 0.182 - 1TET C7 8 4.189 2.977 0.273 - 1TET C8 9 4.277 3.077 0.329 - 1TET C9 10 4.412 3.070 0.308 - 1TET O2 11 4.492 3.168 0.364 - 1TET C10 12 4.634 3.153 0.369 - 1TET C11 13 4.457 2.973 0.217 - 1TET C12 14 4.376 2.889 0.151 - 1TET C13 15 4.049 2.960 0.323 - 1TET C14 16 3.994 2.835 0.363 - 1TET C15 17 3.856 2.825 0.390 - 1TET C16 18 3.776 2.935 0.389 - 1TET C17 19 3.828 3.063 0.353 - 1TET C18 20 3.962 3.075 0.319 - 1TET C19 21 3.728 3.183 0.347 - 1TET N1 22 3.700 3.234 0.217 - 1TET C20 23 3.792 3.289 0.436 - 1TET C21 24 4.042 2.838 0.037 - 1TET C22 25 3.954 2.755 -0.030 - 1TET H1 26 4.131 2.466 0.030 - 1TET H2 27 4.279 2.619 0.120 - 1TET H3 28 4.244 3.158 0.395 - 1TET H4 29 4.683 3.226 0.434 - 1TET H5 30 4.670 3.163 0.267 - 1TET H6 31 4.658 3.051 0.401 - 1TET H7 32 4.564 2.962 0.204 - 1TET H8 33 4.416 2.817 0.080 - 1TET H9 34 4.063 2.751 0.368 - 1TET H10 35 3.802 2.732 0.405 - 1TET H11 36 3.670 2.921 0.408 - 1TET H12 37 3.994 3.165 0.269 - 1TET H13 38 3.632 3.161 0.395 - 1TET H14 39 3.752 3.316 0.186 - 1TET H15 40 3.839 3.252 0.528 - 1TET H16 41 3.722 3.369 0.459 - 1TET H17 42 3.873 3.335 0.380 - 1TET H18 43 4.020 2.945 0.045 - 1TET H19 44 3.865 2.794 -0.080 - 2TET C23 45 3.620 3.174 0.124 - 2TET O3 46 3.554 3.079 0.157 - 2TET C24 47 3.606 3.231 -0.012 - 2TET C25 48 3.506 3.191 -0.093 - 2TET C26 49 3.485 3.250 -0.222 - 2TET C27 50 3.570 3.357 -0.263 - 2TET C28 51 3.528 3.441 -0.379 - 2TET C29 52 3.619 3.482 -0.477 - 2TET C30 53 3.572 3.555 -0.585 - 2TET C31 54 3.439 3.594 -0.601 - 2TET O4 55 3.399 3.667 -0.712 - 2TET C32 56 3.296 3.611 -0.794 - 2TET C33 57 3.352 3.567 -0.495 - 2TET C34 58 3.391 3.488 -0.388 - 2TET C35 59 3.767 3.434 -0.486 - 2TET C36 60 3.803 3.303 -0.467 - 2TET C37 61 3.936 3.259 -0.480 - 2TET C38 62 4.037 3.352 -0.513 - 2TET C39 63 4.004 3.486 -0.539 - 2TET C40 64 3.867 3.526 -0.515 - 2TET C41 65 4.114 3.591 -0.573 - 2TET N2 66 4.118 3.693 -0.468 - 2TET C42 67 4.081 3.651 -0.712 - 2TET C43 68 3.674 3.390 -0.179 - 2TET C44 69 3.689 3.326 -0.058 - 2TET H20 70 3.440 3.108 -0.068 - 2TET H21 71 3.401 3.225 -0.286 - 2TET H22 72 3.642 3.592 -0.659 - 2TET H23 73 3.329 3.529 -0.859 - 2TET H24 74 3.239 3.685 -0.850 - 2TET H25 75 3.225 3.557 -0.730 - 2TET H26 76 3.251 3.604 -0.498 - 2TET H27 77 3.312 3.459 -0.320 - 2TET H28 78 3.723 3.231 -0.452 - 2TET H29 79 3.953 3.154 -0.461 - 2TET H30 80 4.142 3.328 -0.521 - 2TET H31 81 3.837 3.630 -0.513 - 2TET H32 82 4.212 3.544 -0.572 - 2TET H33 83 4.043 3.703 -0.399 - 2TET H34 84 4.067 3.567 -0.780 - 2TET H35 85 4.168 3.711 -0.742 - 2TET H36 86 3.988 3.708 -0.708 - 2TET H37 87 3.746 3.464 -0.213 - 2TET H38 88 3.779 3.356 -0.006 - 3TET C45 89 4.239 3.756 -0.440 - 3TET O5 90 4.324 3.760 -0.525 - 3TET C46 91 4.261 3.828 -0.307 - 3TET C47 92 4.388 3.879 -0.283 - 3TET C48 93 4.419 3.943 -0.161 - 3TET C49 94 4.321 3.949 -0.060 - 3TET C50 95 4.356 4.004 0.072 - 3TET C51 96 4.310 3.942 0.194 - 3TET C52 97 4.336 4.004 0.315 - 3TET C53 98 4.423 4.117 0.325 - 3TET O6 99 4.454 4.166 0.451 - 3TET C54 100 4.421 4.304 0.467 - 3TET C55 101 4.473 4.163 0.210 - 3TET C56 102 4.442 4.115 0.086 - 3TET C57 103 4.245 3.806 0.200 - 3TET C58 104 4.308 3.705 0.130 - 3TET C59 105 4.270 3.569 0.144 - 3TET C60 106 4.145 3.551 0.214 - 3TET C61 107 4.073 3.656 0.280 - 3TET C62 108 4.133 3.781 0.279 - 3TET C63 109 3.927 3.635 0.324 - 3TET N3 110 3.846 3.707 0.231 - 3TET C64 111 3.898 3.688 0.467 - 3TET C65 112 4.189 3.906 -0.088 - 3TET C66 113 4.163 3.840 -0.211 - 3TET H39 114 4.464 3.866 -0.360 - 3TET H40 115 4.521 3.965 -0.133 - 3TET H41 116 4.304 3.967 0.413 - 3TET H42 117 4.316 4.318 0.438 - 3TET H43 118 4.485 4.367 0.405 - 3TET H44 119 4.431 4.328 0.573 - 3TET H45 120 4.539 4.248 0.217 - 3TET H46 121 4.467 4.171 -0.003 - 3TET H47 122 4.395 3.727 0.069 - 3TET H48 123 4.311 3.493 0.079 - 3TET H49 124 4.101 3.451 0.217 - 3TET H50 125 4.080 3.861 0.331 - 3TET H51 126 3.895 3.530 0.316 - 3TET H52 127 3.845 3.809 0.236 - 3TET H53 128 3.793 3.667 0.489 - 3TET H54 129 3.907 3.797 0.476 - 3TET H55 130 3.968 3.641 0.537 - 3TET H56 131 4.117 3.915 -0.007 - 3TET H57 132 4.063 3.804 -0.234 - 4TET C67 133 3.795 3.654 0.118 - 4TET O7 134 3.775 3.541 0.124 - 4TET C68 135 3.734 3.740 0.013 - 4TET C69 136 3.615 3.700 -0.049 - 4TET C70 137 3.559 3.777 -0.150 - 4TET C71 138 3.624 3.897 -0.197 - 4TET C72 139 3.566 3.990 -0.298 - 4TET C73 140 3.550 4.132 -0.299 - 4TET C74 141 3.513 4.201 -0.420 - 4TET C75 142 3.466 4.127 -0.533 - 4TET O8 143 3.418 4.185 -0.647 - 4TET C76 144 3.388 4.322 -0.650 - 4TET C77 145 3.469 3.988 -0.530 - 4TET C78 146 3.519 3.920 -0.414 - 4TET C79 147 3.578 4.210 -0.180 - 4TET C80 148 3.649 4.332 -0.185 - 4TET C81 149 3.683 4.406 -0.070 - 4TET C82 150 3.647 4.358 0.056 - 4TET C83 151 3.583 4.235 0.068 - 4TET C84 152 3.544 4.169 -0.050 - 4TET C85 153 3.558 4.174 0.200 - 4TET N4 154 3.658 4.073 0.218 - 4TET C86 155 3.421 4.110 0.214 - 4TET C87 156 3.744 3.930 -0.136 - 4TET C88 157 3.798 3.856 -0.035 - 4TET H58 158 3.559 3.612 -0.015 - 4TET H59 159 3.471 3.730 -0.191 - 4TET H60 160 3.512 4.309 -0.415 - 4TET H61 161 3.310 4.348 -0.579 - 4TET H62 162 3.351 4.356 -0.748 - 4TET H63 163 3.475 4.384 -0.628 - 4TET H64 164 3.420 3.934 -0.610 - 4TET H65 165 3.524 3.811 -0.414 - 4TET H66 166 3.678 4.372 -0.280 - 4TET H67 167 3.732 4.502 -0.082 - 4TET H68 168 3.679 4.428 0.133 - 4TET H69 169 3.488 4.076 -0.049 - 4TET H70 170 3.575 4.254 0.272 - 4TET H71 171 3.667 4.001 0.148 - 4TET H72 172 3.414 4.051 0.306 - 4TET H73 173 3.395 4.044 0.130 - 4TET H74 174 3.343 4.186 0.222 - 4TET H75 175 3.790 4.021 -0.174 - 4TET H76 176 3.886 3.894 0.017 - 5CAP C89 177 3.706 2.489 -0.255 - 5CAP O9 178 3.802 2.580 -0.189 - 5CAP H77 179 3.630 2.543 -0.313 - 5CAP H78 180 3.649 2.433 -0.181 - 5CAP H79 181 3.763 2.423 -0.321 - 6CAP C90 182 4.038 4.250 0.237 - 6CAP C91 183 3.954 4.254 0.360 - 6CAP C92 184 3.947 4.396 0.413 - 6CAP C93 185 4.024 4.170 0.469 - 6CAP O10 186 3.816 4.214 0.337 - 6CAP C94 187 3.787 4.099 0.273 - 6CAP O11 188 3.864 4.008 0.258 - 6CAP H80 189 3.991 4.311 0.159 - 6CAP H81 190 4.062 4.151 0.196 - 6CAP H82 191 4.136 4.295 0.253 - 6CAP H83 192 3.889 4.461 0.344 - 6CAP H84 193 4.045 4.442 0.426 - 6CAP H85 194 3.902 4.406 0.512 - 6CAP H86 195 4.015 4.064 0.447 - 6CAP H87 196 4.129 4.197 0.485 - 6CAP H88 197 3.971 4.191 0.562 - 4.31849 4.31849 4.31849 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294600.0 - 197 - 1TET C1 1 3.979 2.326 0.145 - 1TET O1 2 4.027 2.225 0.202 - 1TET C2 3 4.037 2.465 0.171 - 1TET C3 4 4.167 2.480 0.228 - 1TET C4 5 4.216 2.610 0.261 - 1TET C5 6 4.144 2.724 0.216 - 1TET C6 7 4.213 2.849 0.230 - 1TET C7 8 4.155 2.970 0.277 - 1TET C8 9 4.223 3.088 0.273 - 1TET C9 10 4.350 3.101 0.214 - 1TET O2 11 4.402 3.228 0.217 - 1TET C10 12 4.540 3.239 0.178 - 1TET C11 13 4.416 2.982 0.173 - 1TET C12 14 4.345 2.863 0.184 - 1TET C13 15 4.015 2.983 0.329 - 1TET C14 16 3.972 2.906 0.443 - 1TET C15 17 3.843 2.914 0.490 - 1TET C16 18 3.757 3.002 0.434 - 1TET C17 19 3.796 3.094 0.333 - 1TET C18 20 3.925 3.076 0.280 - 1TET C19 21 3.695 3.195 0.287 - 1TET N1 22 3.704 3.231 0.144 - 1TET C20 23 3.711 3.328 0.359 - 1TET C21 24 4.013 2.704 0.164 - 1TET C22 25 3.965 2.578 0.143 - 1TET H1 26 4.224 2.392 0.257 - 1TET H2 27 4.311 2.616 0.313 - 1TET H3 28 4.186 3.181 0.315 - 1TET H4 29 4.553 3.237 0.068 - 1TET H5 30 4.598 3.158 0.221 - 1TET H6 31 4.573 3.338 0.210 - 1TET H7 32 4.518 2.978 0.134 - 1TET H8 33 4.385 2.775 0.136 - 1TET H9 34 4.043 2.839 0.491 - 1TET H10 35 3.827 2.846 0.573 - 1TET H11 36 3.659 3.008 0.479 - 1TET H12 37 3.963 3.135 0.196 - 1TET H13 38 3.597 3.154 0.310 - 1TET H14 39 3.703 3.331 0.125 - 1TET H15 40 3.726 3.309 0.466 - 1TET H16 41 3.628 3.396 0.337 - 1TET H17 42 3.803 3.374 0.321 - 1TET H18 43 3.951 2.787 0.131 - 1TET H19 44 3.867 2.575 0.097 - 2TET C23 45 3.637 3.159 0.046 - 2TET O3 46 3.596 3.049 0.078 - 2TET C24 47 3.623 3.224 -0.086 - 2TET C25 48 3.520 3.184 -0.177 - 2TET C26 49 3.501 3.262 -0.291 - 2TET C27 50 3.578 3.377 -0.317 - 2TET C28 51 3.559 3.452 -0.441 - 2TET C29 52 3.670 3.485 -0.522 - 2TET C30 53 3.648 3.564 -0.636 - 2TET C31 54 3.523 3.611 -0.675 - 2TET O4 55 3.523 3.689 -0.786 - 2TET C32 56 3.403 3.751 -0.818 - 2TET C33 57 3.417 3.576 -0.591 - 2TET C34 58 3.427 3.499 -0.478 - 2TET C35 59 3.808 3.422 -0.514 - 2TET C36 60 3.822 3.290 -0.476 - 2TET C37 61 3.950 3.228 -0.474 - 2TET C38 62 4.057 3.302 -0.516 - 2TET C39 63 4.049 3.439 -0.551 - 2TET C40 64 3.920 3.501 -0.544 - 2TET C41 65 4.182 3.518 -0.568 - 2TET N2 66 4.188 3.623 -0.471 - 2TET C42 67 4.195 3.571 -0.714 - 2TET C43 68 3.681 3.412 -0.230 - 2TET C44 69 3.700 3.335 -0.119 - 2TET H20 70 3.460 3.094 -0.163 - 2TET H21 71 3.422 3.233 -0.361 - 2TET H22 72 3.728 3.585 -0.707 - 2TET H23 73 3.413 3.824 -0.898 - 2TET H24 74 3.369 3.815 -0.737 - 2TET H25 75 3.327 3.678 -0.848 - 2TET H26 76 3.319 3.613 -0.616 - 2TET H27 77 3.337 3.479 -0.421 - 2TET H28 78 3.735 3.231 -0.450 - 2TET H29 79 3.969 3.124 -0.454 - 2TET H30 80 4.154 3.254 -0.517 - 2TET H31 81 3.918 3.607 -0.566 - 2TET H32 82 4.266 3.450 -0.554 - 2TET H33 83 4.102 3.651 -0.425 - 2TET H34 84 4.191 3.489 -0.787 - 2TET H35 85 4.296 3.612 -0.728 - 2TET H36 86 4.126 3.651 -0.743 - 2TET H37 87 3.744 3.499 -0.247 - 2TET H38 88 3.786 3.351 -0.054 - 3TET C45 89 4.302 3.704 -0.448 - 3TET O5 90 4.402 3.678 -0.516 - 3TET C46 91 4.315 3.782 -0.322 - 3TET C47 92 4.440 3.845 -0.285 - 3TET C48 93 4.456 3.925 -0.175 - 3TET C49 94 4.348 3.959 -0.099 - 3TET C50 95 4.356 4.041 0.018 - 3TET C51 96 4.316 3.993 0.149 - 3TET C52 97 4.321 4.078 0.257 - 3TET C53 98 4.363 4.207 0.245 - 3TET O6 99 4.380 4.286 0.359 - 3TET C54 100 4.380 4.430 0.339 - 3TET C55 101 4.403 4.254 0.120 - 3TET C56 102 4.401 4.170 0.012 - 3TET C57 103 4.277 3.849 0.174 - 3TET C58 104 4.360 3.741 0.144 - 3TET C59 105 4.326 3.607 0.158 - 3TET C60 106 4.198 3.573 0.207 - 3TET C61 107 4.113 3.683 0.245 - 3TET C62 108 4.155 3.813 0.228 - 3TET C63 109 3.967 3.652 0.285 - 3TET N3 110 3.871 3.721 0.202 - 3TET C64 111 3.952 3.688 0.431 - 3TET C65 112 4.225 3.903 -0.131 - 3TET C66 113 4.206 3.821 -0.237 - 3TET H39 114 4.523 3.835 -0.353 - 3TET H40 115 4.553 3.966 -0.148 - 3TET H41 116 4.295 4.050 0.359 - 3TET H42 117 4.480 4.462 0.306 - 3TET H43 118 4.365 4.469 0.439 - 3TET H44 119 4.296 4.461 0.276 - 3TET H45 120 4.452 4.349 0.108 - 3TET H46 121 4.443 4.205 -0.083 - 3TET H47 122 4.449 3.759 0.084 - 3TET H48 123 4.392 3.526 0.128 - 3TET H49 124 4.172 3.470 0.227 - 3TET H50 125 4.084 3.893 0.244 - 3TET H51 126 3.942 3.545 0.281 - 3TET H52 127 3.865 3.823 0.204 - 3TET H53 128 3.856 3.643 0.458 - 3TET H54 129 3.961 3.796 0.440 - 3TET H55 130 4.030 3.635 0.487 - 3TET H56 131 4.141 3.924 -0.065 - 3TET H57 132 4.113 3.768 -0.251 - 4TET C67 133 3.774 3.665 0.121 - 4TET O7 134 3.758 3.544 0.120 - 4TET C68 135 3.705 3.748 0.020 - 4TET C69 136 3.577 3.714 -0.026 - 4TET C70 137 3.515 3.797 -0.117 - 4TET C71 138 3.575 3.917 -0.167 - 4TET C72 139 3.501 3.998 -0.266 - 4TET C73 140 3.501 4.141 -0.258 - 4TET C74 141 3.446 4.213 -0.361 - 4TET C75 142 3.385 4.151 -0.472 - 4TET O8 143 3.314 4.224 -0.568 - 4TET C76 144 3.378 4.343 -0.622 - 4TET C77 145 3.383 4.011 -0.480 - 4TET C78 146 3.450 3.933 -0.383 - 4TET C79 147 3.545 4.219 -0.141 - 4TET C80 148 3.627 4.334 -0.160 - 4TET C81 149 3.667 4.409 -0.054 - 4TET C82 150 3.627 4.377 0.077 - 4TET C83 151 3.552 4.264 0.103 - 4TET C84 152 3.513 4.184 -0.007 - 4TET C85 153 3.510 4.216 0.244 - 4TET N4 154 3.584 4.096 0.276 - 4TET C86 155 3.363 4.185 0.248 - 4TET C87 156 3.699 3.950 -0.121 - 4TET C88 157 3.765 3.870 -0.024 - 4TET H58 158 3.521 3.629 0.008 - 4TET H59 159 3.414 3.776 -0.151 - 4TET H60 160 3.442 4.321 -0.353 - 4TET H61 161 3.480 4.358 -0.586 - 4TET H62 162 3.312 4.427 -0.600 - 4TET H63 163 3.383 4.322 -0.729 - 4TET H64 164 3.332 3.961 -0.562 - 4TET H65 165 3.451 3.826 -0.395 - 4TET H66 166 3.659 4.356 -0.262 - 4TET H67 167 3.734 4.491 -0.077 - 4TET H68 168 3.673 4.435 0.158 - 4TET H69 169 3.455 4.094 0.009 - 4TET H70 170 3.528 4.297 0.313 - 4TET H71 171 3.558 4.011 0.226 - 4TET H72 172 3.336 4.171 0.353 - 4TET H73 173 3.335 4.092 0.198 - 4TET H74 174 3.306 4.274 0.219 - 4TET H75 175 3.759 4.031 -0.159 - 4TET H76 176 3.863 3.899 0.016 - 5CAP C89 177 3.806 2.192 0.049 - 5CAP O9 178 3.863 2.323 0.066 - 5CAP H77 179 3.764 2.150 0.141 - 5CAP H78 180 3.883 2.119 0.023 - 5CAP H79 181 3.724 2.189 -0.024 - 6CAP C90 182 3.993 4.205 0.219 - 6CAP C91 183 3.921 4.241 0.346 - 6CAP C92 184 3.942 4.392 0.376 - 6CAP C93 185 3.966 4.161 0.469 - 6CAP O10 186 3.780 4.222 0.316 - 6CAP C94 187 3.722 4.098 0.289 - 6CAP O11 188 3.779 3.994 0.273 - 6CAP H80 189 3.927 4.238 0.137 - 6CAP H81 190 4.018 4.099 0.214 - 6CAP H82 191 4.088 4.260 0.213 - 6CAP H83 192 3.892 4.449 0.297 - 6CAP H84 193 4.048 4.417 0.391 - 6CAP H85 194 3.895 4.422 0.471 - 6CAP H86 195 3.946 4.053 0.468 - 6CAP H87 196 4.072 4.188 0.478 - 6CAP H88 197 3.916 4.204 0.557 - 4.31409 4.31409 4.31409 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294800.0 - 197 - 1TET C1 1 3.817 2.315 0.342 - 1TET O1 2 3.869 2.217 0.390 - 1TET C2 3 3.905 2.426 0.299 - 1TET C3 4 4.044 2.429 0.296 - 1TET C4 5 4.119 2.537 0.251 - 1TET C5 6 4.055 2.657 0.220 - 1TET C6 7 4.145 2.768 0.175 - 1TET C7 8 4.120 2.910 0.204 - 1TET C8 9 4.194 3.002 0.145 - 1TET C9 10 4.299 2.971 0.063 - 1TET O2 11 4.368 3.074 0.013 - 1TET C10 12 4.455 3.063 -0.097 - 1TET C11 13 4.333 2.842 0.035 - 1TET C12 14 4.257 2.738 0.095 - 1TET C13 15 4.015 2.948 0.296 - 1TET C14 16 3.992 2.886 0.423 - 1TET C15 17 3.892 2.931 0.507 - 1TET C16 18 3.808 3.034 0.466 - 1TET C17 19 3.821 3.090 0.341 - 1TET C18 20 3.923 3.049 0.253 - 1TET C19 21 3.732 3.208 0.306 - 1TET N1 22 3.737 3.255 0.172 - 1TET C20 23 3.765 3.336 0.381 - 1TET C21 24 3.914 2.661 0.219 - 1TET C22 25 3.843 2.546 0.251 - 1TET H1 26 4.095 2.342 0.332 - 1TET H2 27 4.228 2.537 0.254 - 1TET H3 28 4.175 3.104 0.176 - 1TET H4 29 4.412 2.998 -0.174 - 1TET H5 30 4.548 3.019 -0.058 - 1TET H6 31 4.485 3.161 -0.137 - 1TET H7 32 4.415 2.821 -0.032 - 1TET H8 33 4.278 2.633 0.076 - 1TET H9 34 4.053 2.803 0.457 - 1TET H10 35 3.882 2.890 0.606 - 1TET H11 36 3.739 3.075 0.539 - 1TET H12 37 3.938 3.093 0.155 - 1TET H13 38 3.629 3.178 0.328 - 1TET H14 39 3.744 3.355 0.153 - 1TET H15 40 3.790 3.320 0.487 - 1TET H16 41 3.686 3.412 0.377 - 1TET H17 42 3.861 3.375 0.346 - 1TET H18 43 3.858 2.754 0.203 - 1TET H19 44 3.735 2.552 0.258 - 2TET C23 45 3.682 3.188 0.064 - 2TET O3 46 3.624 3.083 0.081 - 2TET C24 47 3.676 3.246 -0.075 - 2TET C25 48 3.616 3.177 -0.191 - 2TET C26 49 3.594 3.244 -0.308 - 2TET C27 50 3.640 3.375 -0.325 - 2TET C28 51 3.598 3.446 -0.445 - 2TET C29 52 3.695 3.497 -0.540 - 2TET C30 53 3.645 3.572 -0.646 - 2TET C31 54 3.511 3.584 -0.673 - 2TET O4 55 3.483 3.648 -0.793 - 2TET C32 56 3.342 3.659 -0.826 - 2TET C33 57 3.416 3.522 -0.588 - 2TET C34 58 3.459 3.459 -0.473 - 2TET C35 59 3.840 3.467 -0.531 - 2TET C36 60 3.892 3.344 -0.499 - 2TET C37 61 4.028 3.325 -0.490 - 2TET C38 62 4.118 3.428 -0.506 - 2TET C39 63 4.072 3.553 -0.549 - 2TET C40 64 3.932 3.568 -0.560 - 2TET C41 65 4.176 3.648 -0.596 - 2TET N2 66 4.207 3.730 -0.479 - 2TET C42 67 4.130 3.745 -0.707 - 2TET C43 68 3.710 3.446 -0.220 - 2TET C44 69 3.734 3.375 -0.102 - 2TET H20 70 3.581 3.078 -0.167 - 2TET H21 71 3.541 3.187 -0.385 - 2TET H22 72 3.715 3.613 -0.719 - 2TET H23 73 3.298 3.562 -0.847 - 2TET H24 74 3.328 3.713 -0.920 - 2TET H25 75 3.284 3.714 -0.751 - 2TET H26 76 3.310 3.530 -0.610 - 2TET H27 77 3.387 3.420 -0.402 - 2TET H28 78 3.828 3.261 -0.474 - 2TET H29 79 4.073 3.231 -0.458 - 2TET H30 80 4.225 3.413 -0.495 - 2TET H31 81 3.892 3.667 -0.586 - 2TET H32 82 4.262 3.594 -0.636 - 2TET H33 83 4.141 3.744 -0.403 - 2TET H34 84 4.086 3.687 -0.789 - 2TET H35 85 4.220 3.792 -0.747 - 2TET H36 86 4.065 3.821 -0.666 - 2TET H37 87 3.740 3.547 -0.245 - 2TET H38 88 3.792 3.430 -0.027 - 3TET C45 89 4.324 3.803 -0.456 - 3TET O5 90 4.410 3.801 -0.542 - 3TET C46 91 4.339 3.881 -0.329 - 3TET C47 92 4.459 3.963 -0.306 - 3TET C48 93 4.466 4.043 -0.191 - 3TET C49 94 4.362 4.040 -0.092 - 3TET C50 95 4.373 4.116 0.036 - 3TET C51 96 4.346 4.054 0.163 - 3TET C52 97 4.355 4.133 0.280 - 3TET C53 98 4.388 4.265 0.275 - 3TET O6 99 4.384 4.335 0.390 - 3TET C54 100 4.430 4.473 0.385 - 3TET C55 101 4.424 4.322 0.154 - 3TET C56 102 4.416 4.249 0.038 - 3TET C57 103 4.312 3.911 0.173 - 3TET C58 104 4.406 3.817 0.122 - 3TET C59 105 4.368 3.681 0.130 - 3TET C60 106 4.245 3.644 0.194 - 3TET C61 107 4.158 3.739 0.246 - 3TET C62 108 4.190 3.872 0.236 - 3TET C63 109 4.029 3.688 0.306 - 3TET N3 110 3.918 3.740 0.231 - 3TET C64 111 4.006 3.732 0.454 - 3TET C65 112 4.250 3.963 -0.118 - 3TET C66 113 4.238 3.881 -0.233 - 3TET H39 114 4.545 3.965 -0.374 - 3TET H40 115 4.561 4.094 -0.180 - 3TET H41 116 4.326 4.091 0.376 - 3TET H42 117 4.371 4.530 0.313 - 3TET H43 118 4.535 4.471 0.354 - 3TET H44 119 4.424 4.514 0.486 - 3TET H45 120 4.468 4.421 0.156 - 3TET H46 121 4.447 4.297 -0.054 - 3TET H47 122 4.499 3.848 0.076 - 3TET H48 123 4.425 3.601 0.085 - 3TET H49 124 4.216 3.539 0.202 - 3TET H50 125 4.120 3.950 0.262 - 3TET H51 126 4.024 3.579 0.297 - 3TET H52 127 3.912 3.840 0.220 - 3TET H53 128 3.908 3.695 0.483 - 3TET H54 129 4.002 3.840 0.468 - 3TET H55 130 4.088 3.701 0.519 - 3TET H56 131 4.175 3.963 -0.041 - 3TET H57 132 4.146 3.828 -0.254 - 4TET C67 133 3.821 3.668 0.168 - 4TET O7 134 3.807 3.550 0.192 - 4TET C68 135 3.744 3.733 0.063 - 4TET C69 136 3.620 3.675 0.017 - 4TET C70 137 3.546 3.729 -0.084 - 4TET C71 138 3.582 3.853 -0.140 - 4TET C72 139 3.499 3.914 -0.249 - 4TET C73 140 3.477 4.056 -0.257 - 4TET C74 141 3.418 4.112 -0.374 - 4TET C75 142 3.371 4.030 -0.478 - 4TET O8 143 3.314 4.091 -0.580 - 4TET C76 144 3.282 4.025 -0.704 - 4TET C77 145 3.394 3.896 -0.471 - 4TET C78 146 3.455 3.837 -0.356 - 4TET C79 147 3.521 4.162 -0.161 - 4TET C80 148 3.570 4.289 -0.195 - 4TET C81 149 3.623 4.373 -0.098 - 4TET C82 150 3.625 4.335 0.032 - 4TET C83 151 3.560 4.221 0.073 - 4TET C84 152 3.515 4.134 -0.025 - 4TET C85 153 3.545 4.197 0.222 - 4TET N4 154 3.653 4.099 0.246 - 4TET C86 155 3.409 4.149 0.259 - 4TET C87 156 3.701 3.916 -0.099 - 4TET C88 157 3.778 3.856 0.000 - 4TET H58 158 3.582 3.583 0.060 - 4TET H59 159 3.457 3.676 -0.116 - 4TET H60 160 3.404 4.219 -0.382 - 4TET H61 161 3.371 3.974 -0.740 - 4TET H62 162 3.256 4.094 -0.784 - 4TET H63 163 3.197 3.956 -0.695 - 4TET H64 164 3.361 3.833 -0.553 - 4TET H65 165 3.472 3.730 -0.361 - 4TET H66 166 3.576 4.323 -0.298 - 4TET H67 167 3.664 4.471 -0.126 - 4TET H68 168 3.673 4.397 0.107 - 4TET H69 169 3.474 4.041 0.012 - 4TET H70 170 3.561 4.296 0.266 - 4TET H71 171 3.643 4.009 0.199 - 4TET H72 172 3.390 4.140 0.367 - 4TET H73 173 3.392 4.047 0.224 - 4TET H74 174 3.335 4.206 0.201 - 4TET H75 175 3.727 4.015 -0.135 - 4TET H76 176 3.863 3.916 0.033 - 5CAP C89 177 3.594 2.226 0.364 - 5CAP O9 178 3.683 2.334 0.329 - 5CAP H77 179 3.612 2.201 0.468 - 5CAP H78 180 3.607 2.139 0.300 - 5CAP H79 181 3.489 2.259 0.357 - 6CAP C90 182 4.034 4.288 0.200 - 6CAP C91 183 3.947 4.304 0.326 - 6CAP C92 184 3.928 4.455 0.352 - 6CAP C93 185 4.022 4.235 0.445 - 6CAP O10 186 3.810 4.259 0.303 - 6CAP C94 187 3.778 4.136 0.270 - 6CAP O11 188 3.857 4.042 0.258 - 6CAP H80 189 3.982 4.316 0.108 - 6CAP H81 190 4.066 4.184 0.190 - 6CAP H82 191 4.128 4.343 0.205 - 6CAP H83 192 3.887 4.501 0.262 - 6CAP H84 193 4.024 4.499 0.377 - 6CAP H85 194 3.866 4.465 0.442 - 6CAP H86 195 4.052 4.133 0.419 - 6CAP H87 196 4.106 4.298 0.473 - 6CAP H88 197 3.953 4.222 0.528 - 4.31642 4.31642 4.31642 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 295400.0 - 197 - 1TET C1 1 3.955 2.361 0.146 - 1TET O1 2 3.996 2.284 0.231 - 1TET C2 3 4.016 2.490 0.150 - 1TET C3 4 4.143 2.507 0.214 - 1TET C4 5 4.205 2.630 0.212 - 1TET C5 6 4.139 2.748 0.172 - 1TET C6 7 4.206 2.882 0.164 - 1TET C7 8 4.145 3.000 0.214 - 1TET C8 9 4.215 3.119 0.202 - 1TET C9 10 4.337 3.133 0.139 - 1TET O2 11 4.393 3.261 0.136 - 1TET C10 12 4.480 3.291 0.027 - 1TET C11 13 4.401 3.016 0.095 - 1TET C12 14 4.340 2.890 0.111 - 1TET C13 15 4.017 3.012 0.286 - 1TET C14 16 4.006 2.927 0.404 - 1TET C15 17 3.885 2.913 0.470 - 1TET C16 18 3.786 3.003 0.427 - 1TET C17 19 3.798 3.099 0.325 - 1TET C18 20 3.918 3.100 0.253 - 1TET C19 21 3.688 3.202 0.295 - 1TET N1 22 3.686 3.255 0.155 - 1TET C20 23 3.706 3.319 0.391 - 1TET C21 24 4.005 2.734 0.121 - 1TET C22 25 3.949 2.607 0.100 - 1TET H1 26 4.191 2.418 0.253 - 1TET H2 27 4.304 2.642 0.250 - 1TET H3 28 4.170 3.211 0.238 - 1TET H4 29 4.534 3.382 0.055 - 1TET H5 30 4.421 3.300 -0.065 - 1TET H6 31 4.559 3.215 0.017 - 1TET H7 32 4.499 3.019 0.049 - 1TET H8 33 4.395 2.808 0.070 - 1TET H9 34 4.084 2.855 0.428 - 1TET H10 35 3.858 2.847 0.551 - 1TET H11 36 3.688 2.999 0.477 - 1TET H12 37 3.930 3.167 0.169 - 1TET H13 38 3.590 3.158 0.319 - 1TET H14 39 3.709 3.354 0.148 - 1TET H15 40 3.696 3.287 0.495 - 1TET H16 41 3.626 3.392 0.378 - 1TET H17 42 3.805 3.363 0.374 - 1TET H18 43 3.946 2.822 0.098 - 1TET H19 44 3.846 2.594 0.067 - 2TET C23 45 3.635 3.193 0.042 - 2TET O3 46 3.581 3.090 0.065 - 2TET C24 47 3.607 3.260 -0.087 - 2TET C25 48 3.535 3.195 -0.187 - 2TET C26 49 3.520 3.255 -0.314 - 2TET C27 50 3.557 3.386 -0.334 - 2TET C28 51 3.534 3.448 -0.468 - 2TET C29 52 3.640 3.480 -0.559 - 2TET C30 53 3.618 3.555 -0.676 - 2TET C31 54 3.486 3.589 -0.709 - 2TET O4 55 3.457 3.652 -0.821 - 2TET C32 56 3.531 3.593 -0.931 - 2TET C33 57 3.384 3.555 -0.624 - 2TET C34 58 3.403 3.485 -0.499 - 2TET C35 59 3.779 3.432 -0.542 - 2TET C36 60 3.809 3.305 -0.495 - 2TET C37 61 3.938 3.270 -0.474 - 2TET C38 62 4.044 3.355 -0.493 - 2TET C39 63 4.021 3.486 -0.539 - 2TET C40 64 3.890 3.520 -0.560 - 2TET C41 65 4.143 3.569 -0.583 - 2TET N2 66 4.171 3.669 -0.474 - 2TET C42 67 4.121 3.645 -0.719 - 2TET C43 68 3.620 3.455 -0.234 - 2TET C44 69 3.647 3.391 -0.109 - 2TET H20 70 3.506 3.092 -0.175 - 2TET H21 71 3.477 3.209 -0.402 - 2TET H22 72 3.706 3.588 -0.732 - 2TET H23 73 3.489 3.634 -1.023 - 2TET H24 74 3.515 3.485 -0.938 - 2TET H25 75 3.639 3.612 -0.930 - 2TET H26 76 3.285 3.588 -0.650 - 2TET H27 77 3.323 3.461 -0.430 - 2TET H28 78 3.729 3.233 -0.482 - 2TET H29 79 3.961 3.170 -0.438 - 2TET H30 80 4.144 3.315 -0.486 - 2TET H31 81 3.876 3.617 -0.610 - 2TET H32 82 4.220 3.495 -0.605 - 2TET H33 83 4.094 3.690 -0.412 - 2TET H34 84 4.214 3.696 -0.743 - 2TET H35 85 4.040 3.718 -0.710 - 2TET H36 86 4.099 3.567 -0.793 - 2TET H37 87 3.650 3.557 -0.257 - 2TET H38 88 3.689 3.457 -0.033 - 3TET C45 89 4.296 3.719 -0.438 - 3TET O5 90 4.388 3.690 -0.516 - 3TET C46 91 4.318 3.802 -0.317 - 3TET C47 92 4.449 3.824 -0.274 - 3TET C48 93 4.469 3.899 -0.160 - 3TET C49 94 4.365 3.941 -0.079 - 3TET C50 95 4.388 4.014 0.050 - 3TET C51 96 4.347 3.973 0.170 - 3TET C52 97 4.361 4.066 0.282 - 3TET C53 98 4.432 4.186 0.273 - 3TET O6 99 4.436 4.266 0.386 - 3TET C54 100 4.473 4.399 0.363 - 3TET C55 101 4.481 4.215 0.147 - 3TET C56 102 4.461 4.134 0.039 - 3TET C57 103 4.282 3.848 0.204 - 3TET C58 104 4.331 3.733 0.142 - 3TET C59 105 4.276 3.605 0.159 - 3TET C60 106 4.162 3.591 0.236 - 3TET C61 107 4.098 3.709 0.296 - 3TET C62 108 4.160 3.835 0.282 - 3TET C63 109 3.960 3.690 0.367 - 3TET N3 110 3.851 3.744 0.279 - 3TET C64 111 3.937 3.756 0.501 - 3TET C65 112 4.234 3.904 -0.113 - 3TET C66 113 4.206 3.851 -0.240 - 3TET H39 114 4.529 3.784 -0.336 - 3TET H40 115 4.571 3.923 -0.131 - 3TET H41 116 4.331 4.041 0.383 - 3TET H42 117 4.411 4.446 0.287 - 3TET H43 118 4.579 4.411 0.337 - 3TET H44 119 4.457 4.452 0.458 - 3TET H45 120 4.552 4.298 0.137 - 3TET H46 121 4.503 4.175 -0.052 - 3TET H47 122 4.417 3.734 0.074 - 3TET H48 123 4.317 3.517 0.110 - 3TET H49 124 4.119 3.492 0.242 - 3TET H50 125 4.119 3.924 0.328 - 3TET H51 126 3.945 3.584 0.386 - 3TET H52 127 3.847 3.846 0.272 - 3TET H53 128 3.833 3.747 0.535 - 3TET H54 129 3.959 3.862 0.483 - 3TET H55 130 4.006 3.717 0.578 - 3TET H56 131 4.144 3.926 -0.058 - 3TET H57 132 4.104 3.830 -0.268 - 4TET C67 133 3.783 3.670 0.190 - 4TET O7 134 3.794 3.546 0.182 - 4TET C68 135 3.712 3.743 0.085 - 4TET C69 136 3.576 3.729 0.050 - 4TET C70 137 3.508 3.797 -0.052 - 4TET C71 138 3.581 3.888 -0.127 - 4TET C72 139 3.506 3.949 -0.242 - 4TET C73 140 3.505 4.084 -0.281 - 4TET C74 141 3.432 4.121 -0.393 - 4TET C75 142 3.377 4.034 -0.484 - 4TET O8 143 3.313 4.087 -0.594 - 4TET C76 144 3.303 3.999 -0.705 - 4TET C77 145 3.380 3.898 -0.446 - 4TET C78 146 3.445 3.859 -0.328 - 4TET C79 147 3.566 4.189 -0.205 - 4TET C80 148 3.634 4.293 -0.269 - 4TET C81 149 3.685 4.401 -0.201 - 4TET C82 150 3.675 4.399 -0.061 - 4TET C83 151 3.603 4.304 0.011 - 4TET C84 152 3.547 4.201 -0.060 - 4TET C85 153 3.618 4.299 0.160 - 4TET N4 154 3.688 4.174 0.194 - 4TET C86 155 3.484 4.300 0.237 - 4TET C87 156 3.712 3.915 -0.090 - 4TET C88 157 3.779 3.845 0.015 - 4TET H58 158 3.522 3.651 0.104 - 4TET H59 159 3.412 3.759 -0.086 - 4TET H60 160 3.424 4.223 -0.431 - 4TET H61 161 3.214 3.934 -0.693 - 4TET H62 162 3.391 3.936 -0.720 - 4TET H63 163 3.279 4.053 -0.797 - 4TET H64 164 3.339 3.812 -0.497 - 4TET H65 165 3.456 3.753 -0.307 - 4TET H66 166 3.645 4.292 -0.377 - 4TET H67 167 3.740 4.479 -0.253 - 4TET H68 168 3.737 4.474 -0.011 - 4TET H69 169 3.486 4.128 -0.009 - 4TET H70 170 3.676 4.385 0.195 - 4TET H71 171 3.689 4.104 0.120 - 4TET H72 172 3.514 4.300 0.342 - 4TET H73 173 3.418 4.214 0.221 - 4TET H74 174 3.415 4.384 0.223 - 4TET H75 175 3.769 3.991 -0.143 - 4TET H76 176 3.885 3.860 0.034 - 5CAP C89 177 3.788 2.208 0.076 - 5CAP O9 178 3.860 2.332 0.053 - 5CAP H77 179 3.848 2.125 0.036 - 5CAP H78 180 3.692 2.209 0.024 - 5CAP H79 181 3.768 2.193 0.183 - 6CAP C90 182 4.030 4.258 0.437 - 6CAP C91 183 3.881 4.268 0.490 - 6CAP C92 184 3.858 4.394 0.571 - 6CAP C93 185 3.851 4.152 0.592 - 6CAP O10 186 3.792 4.265 0.379 - 6CAP C94 187 3.779 4.163 0.295 - 6CAP O11 188 3.832 4.056 0.307 - 6CAP H80 189 4.061 4.352 0.389 - 6CAP H81 190 4.045 4.180 0.362 - 6CAP H82 191 4.100 4.235 0.517 - 6CAP H83 192 3.756 4.388 0.608 - 6CAP H84 193 3.882 4.483 0.511 - 6CAP H85 194 3.931 4.400 0.653 - 6CAP H86 195 3.869 4.050 0.557 - 6CAP H87 196 3.915 4.169 0.678 - 6CAP H88 197 3.748 4.159 0.627 - 4.31711 4.31711 4.31711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 295600.0 - 197 - 1TET C1 1 3.707 2.849 0.591 - 1TET O1 2 3.593 2.801 0.584 - 1TET C2 3 3.815 2.792 0.504 - 1TET C3 4 3.934 2.859 0.502 - 1TET C4 5 4.042 2.810 0.424 - 1TET C5 6 4.017 2.705 0.327 - 1TET C6 7 4.124 2.668 0.231 - 1TET C7 8 4.195 2.767 0.151 - 1TET C8 9 4.291 2.724 0.057 - 1TET C9 10 4.327 2.590 0.040 - 1TET O2 11 4.425 2.555 -0.049 - 1TET C10 12 4.482 2.420 -0.051 - 1TET C11 13 4.263 2.499 0.128 - 1TET C12 14 4.166 2.535 0.223 - 1TET C13 15 4.168 2.908 0.153 - 1TET C14 16 4.268 2.993 0.179 - 1TET C15 17 4.235 3.130 0.194 - 1TET C16 18 4.104 3.176 0.166 - 1TET C17 19 3.999 3.075 0.141 - 1TET C18 20 4.033 2.946 0.132 - 1TET C19 21 3.854 3.114 0.116 - 1TET N1 22 3.825 3.203 0.007 - 1TET C20 23 3.786 3.169 0.242 - 1TET C21 24 3.889 2.644 0.324 - 1TET C22 25 3.787 2.688 0.407 - 1TET H1 26 3.954 2.941 0.570 - 1TET H2 27 4.138 2.861 0.431 - 1TET H3 28 4.338 2.796 -0.008 - 1TET H4 29 4.408 2.342 -0.074 - 1TET H5 30 4.534 2.389 0.041 - 1TET H6 31 4.560 2.420 -0.127 - 1TET H7 32 4.291 2.394 0.130 - 1TET H8 33 4.114 2.458 0.280 - 1TET H9 34 4.372 2.969 0.198 - 1TET H10 35 4.323 3.192 0.210 - 1TET H11 36 4.095 3.284 0.162 - 1TET H12 37 3.952 2.876 0.119 - 1TET H13 38 3.803 3.020 0.098 - 1TET H14 39 3.859 3.299 0.015 - 1TET H15 40 3.680 3.185 0.222 - 1TET H16 41 3.834 3.262 0.274 - 1TET H17 42 3.782 3.096 0.323 - 1TET H18 43 3.874 2.561 0.256 - 1TET H19 44 3.689 2.640 0.401 - 2TET C23 45 3.775 3.153 -0.114 - 2TET O3 46 3.777 3.037 -0.138 - 2TET C24 47 3.735 3.250 -0.222 - 2TET C25 48 3.765 3.388 -0.221 - 2TET C26 49 3.723 3.474 -0.326 - 2TET C27 50 3.648 3.425 -0.431 - 2TET C28 51 3.614 3.513 -0.544 - 2TET C29 52 3.702 3.576 -0.632 - 2TET C30 53 3.653 3.670 -0.726 - 2TET C31 54 3.520 3.700 -0.734 - 2TET O4 55 3.472 3.794 -0.823 - 2TET C32 56 3.570 3.869 -0.903 - 2TET C33 57 3.438 3.646 -0.637 - 2TET C34 58 3.482 3.554 -0.546 - 2TET C35 59 3.851 3.546 -0.631 - 2TET C36 60 3.906 3.415 -0.621 - 2TET C37 61 4.039 3.387 -0.609 - 2TET C38 62 4.124 3.495 -0.620 - 2TET C39 63 4.080 3.625 -0.645 - 2TET C40 64 3.944 3.648 -0.643 - 2TET C41 65 4.185 3.731 -0.650 - 2TET N2 66 4.179 3.811 -0.528 - 2TET C42 67 4.166 3.820 -0.770 - 2TET C43 68 3.614 3.286 -0.432 - 2TET C44 69 3.654 3.203 -0.329 - 2TET H20 70 3.816 3.433 -0.135 - 2TET H21 71 3.750 3.578 -0.335 - 2TET H22 72 3.723 3.701 -0.802 - 2TET H23 73 3.506 3.927 -0.969 - 2TET H24 74 3.632 3.800 -0.961 - 2TET H25 75 3.635 3.923 -0.836 - 2TET H26 76 3.337 3.684 -0.641 - 2TET H27 77 3.411 3.526 -0.469 - 2TET H28 78 3.829 3.339 -0.617 - 2TET H29 79 4.076 3.286 -0.591 - 2TET H30 80 4.229 3.473 -0.604 - 2TET H31 81 3.900 3.747 -0.652 - 2TET H32 82 4.279 3.677 -0.658 - 2TET H33 83 4.088 3.822 -0.483 - 2TET H34 84 4.156 3.773 -0.868 - 2TET H35 85 4.252 3.884 -0.789 - 2TET H36 86 4.078 3.884 -0.752 - 2TET H37 87 3.547 3.257 -0.512 - 2TET H38 88 3.620 3.100 -0.336 - 3TET C45 89 4.288 3.863 -0.469 - 3TET O5 90 4.391 3.843 -0.531 - 3TET C46 91 4.298 3.935 -0.340 - 3TET C47 92 4.422 3.994 -0.296 - 3TET C48 93 4.433 4.050 -0.168 - 3TET C49 94 4.320 4.061 -0.087 - 3TET C50 95 4.338 4.113 0.056 - 3TET C51 96 4.319 4.030 0.172 - 3TET C52 97 4.336 4.084 0.299 - 3TET C53 98 4.369 4.220 0.321 - 3TET O6 99 4.392 4.261 0.454 - 3TET C54 100 4.426 4.401 0.476 - 3TET C55 101 4.382 4.304 0.207 - 3TET C56 102 4.370 4.251 0.073 - 3TET C57 103 4.290 3.885 0.168 - 3TET C58 104 4.386 3.801 0.108 - 3TET C59 105 4.359 3.664 0.094 - 3TET C60 106 4.247 3.610 0.151 - 3TET C61 107 4.160 3.686 0.232 - 3TET C62 108 4.181 3.827 0.228 - 3TET C63 109 4.026 3.626 0.283 - 3TET N3 110 3.917 3.683 0.206 - 3TET C64 111 4.009 3.649 0.430 - 3TET C65 112 4.194 3.999 -0.126 - 3TET C66 113 4.186 3.943 -0.255 - 3TET H39 114 4.502 3.995 -0.369 - 3TET H40 115 4.528 4.080 -0.122 - 3TET H41 116 4.311 4.024 0.386 - 3TET H42 117 4.350 4.463 0.426 - 3TET H43 118 4.519 4.423 0.423 - 3TET H44 119 4.435 4.434 0.580 - 3TET H45 120 4.402 4.410 0.216 - 3TET H46 121 4.385 4.319 -0.009 - 3TET H47 122 4.478 3.844 0.069 - 3TET H48 123 4.433 3.608 0.038 - 3TET H49 124 4.241 3.502 0.138 - 3TET H50 125 4.102 3.889 0.270 - 3TET H51 126 4.040 3.519 0.266 - 3TET H52 127 3.871 3.769 0.232 - 3TET H53 128 4.071 3.572 0.477 - 3TET H54 129 3.907 3.634 0.465 - 3TET H55 130 4.047 3.746 0.464 - 3TET H56 131 4.111 3.995 -0.056 - 3TET H57 132 4.090 3.904 -0.287 - 4TET C67 133 3.845 3.610 0.118 - 4TET O7 134 3.873 3.497 0.096 - 4TET C68 135 3.744 3.679 0.042 - 4TET C69 136 3.633 3.609 -0.005 - 4TET C70 137 3.537 3.681 -0.082 - 4TET C71 138 3.553 3.813 -0.118 - 4TET C72 139 3.460 3.886 -0.208 - 4TET C73 140 3.421 4.022 -0.193 - 4TET C74 141 3.328 4.076 -0.283 - 4TET C75 142 3.264 4.002 -0.386 - 4TET O8 143 3.173 4.074 -0.454 - 4TET C76 144 3.146 4.010 -0.583 - 4TET C77 145 3.304 3.869 -0.400 - 4TET C78 146 3.405 3.815 -0.318 - 4TET C79 147 3.462 4.115 -0.087 - 4TET C80 148 3.532 4.231 -0.121 - 4TET C81 149 3.585 4.307 -0.020 - 4TET C82 150 3.577 4.269 0.112 - 4TET C83 151 3.498 4.160 0.149 - 4TET C84 152 3.448 4.084 0.047 - 4TET C85 153 3.494 4.118 0.296 - 4TET N4 154 3.595 4.010 0.317 - 4TET C86 155 3.354 4.076 0.329 - 4TET C87 156 3.671 3.877 -0.079 - 4TET C88 157 3.761 3.810 0.002 - 4TET H58 158 3.624 3.504 0.022 - 4TET H59 159 3.454 3.628 -0.128 - 4TET H60 160 3.297 4.179 -0.277 - 4TET H61 161 3.236 3.984 -0.639 - 4TET H62 162 3.093 4.083 -0.644 - 4TET H63 163 3.083 3.922 -0.566 - 4TET H64 164 3.260 3.801 -0.472 - 4TET H65 165 3.436 3.711 -0.329 - 4TET H66 166 3.540 4.268 -0.224 - 4TET H67 167 3.628 4.405 -0.039 - 4TET H68 168 3.633 4.329 0.184 - 4TET H69 169 3.394 3.997 0.082 - 4TET H70 170 3.516 4.204 0.360 - 4TET H71 171 3.579 3.923 0.266 - 4TET H72 172 3.351 4.066 0.438 - 4TET H73 173 3.323 3.980 0.288 - 4TET H74 174 3.285 4.155 0.296 - 4TET H75 175 3.703 3.973 -0.120 - 4TET H76 176 3.850 3.862 0.034 - 5CAP C89 177 3.641 2.993 0.767 - 5CAP O9 178 3.744 2.936 0.691 - 5CAP H77 179 3.573 3.047 0.700 - 5CAP H78 180 3.682 3.071 0.832 - 5CAP H79 181 3.584 2.923 0.828 - 6CAP C90 182 3.990 4.139 0.459 - 6CAP C91 183 3.890 4.210 0.359 - 6CAP C92 184 3.942 4.213 0.217 - 6CAP C93 185 3.881 4.352 0.409 - 6CAP O10 186 3.760 4.159 0.380 - 6CAP C94 187 3.730 4.035 0.332 - 6CAP O11 188 3.813 3.951 0.294 - 6CAP H80 189 4.064 4.212 0.492 - 6CAP H81 190 4.032 4.050 0.412 - 6CAP H82 191 3.934 4.095 0.542 - 6CAP H83 192 3.867 4.260 0.154 - 6CAP H84 193 3.980 4.116 0.184 - 6CAP H85 194 4.035 4.273 0.214 - 6CAP H86 195 3.840 4.419 0.333 - 6CAP H87 196 3.826 4.352 0.504 - 6CAP H88 197 3.980 4.393 0.431 - 4.32589 4.32589 4.32589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 295800.0 - 197 - 1TET C1 1 4.042 2.552 0.703 - 1TET O1 2 4.086 2.439 0.724 - 1TET C2 3 4.082 2.619 0.578 - 1TET C3 4 4.031 2.746 0.551 - 1TET C4 5 4.066 2.817 0.438 - 1TET C5 6 4.158 2.768 0.348 - 1TET C6 7 4.209 2.846 0.238 - 1TET C7 8 4.120 2.911 0.144 - 1TET C8 9 4.187 2.987 0.042 - 1TET C9 10 4.323 2.998 0.020 - 1TET O2 11 4.359 3.073 -0.088 - 1TET C10 12 4.503 3.083 -0.115 - 1TET C11 13 4.407 2.933 0.115 - 1TET C12 14 4.346 2.870 0.225 - 1TET C13 15 3.975 2.910 0.153 - 1TET C14 16 3.900 2.790 0.155 - 1TET C15 17 3.759 2.792 0.164 - 1TET C16 18 3.694 2.916 0.177 - 1TET C17 19 3.767 3.035 0.182 - 1TET C18 20 3.906 3.031 0.165 - 1TET C19 21 3.693 3.170 0.195 - 1TET N1 22 3.686 3.234 0.066 - 1TET C20 23 3.757 3.254 0.300 - 1TET C21 24 4.207 2.634 0.368 - 1TET C22 25 4.168 2.560 0.477 - 1TET H1 26 3.952 2.790 0.611 - 1TET H2 27 4.023 2.917 0.427 - 1TET H3 28 4.121 3.031 -0.032 - 1TET H4 29 4.523 3.107 -0.219 - 1TET H5 30 4.541 2.981 -0.107 - 1TET H6 31 4.561 3.137 -0.040 - 1TET H7 32 4.514 2.935 0.099 - 1TET H8 33 4.404 2.811 0.296 - 1TET H9 34 3.957 2.700 0.136 - 1TET H10 35 3.708 2.696 0.160 - 1TET H11 36 3.586 2.912 0.181 - 1TET H12 37 3.958 3.126 0.174 - 1TET H13 38 3.590 3.152 0.226 - 1TET H14 39 3.744 3.319 0.059 - 1TET H15 40 3.760 3.203 0.396 - 1TET H16 41 3.698 3.345 0.313 - 1TET H17 42 3.858 3.288 0.273 - 1TET H18 43 4.270 2.578 0.300 - 1TET H19 44 4.211 2.460 0.479 - 2TET C23 45 3.606 3.195 -0.037 - 2TET O3 46 3.533 3.096 -0.024 - 2TET C24 47 3.596 3.277 -0.160 - 2TET C25 48 3.669 3.392 -0.180 - 2TET C26 49 3.663 3.459 -0.305 - 2TET C27 50 3.574 3.423 -0.405 - 2TET C28 51 3.559 3.494 -0.533 - 2TET C29 52 3.668 3.525 -0.613 - 2TET C30 53 3.643 3.596 -0.733 - 2TET C31 54 3.515 3.622 -0.783 - 2TET O4 55 3.505 3.685 -0.905 - 2TET C32 56 3.378 3.757 -0.921 - 2TET C33 57 3.407 3.597 -0.698 - 2TET C34 58 3.426 3.532 -0.573 - 2TET C35 59 3.803 3.497 -0.585 - 2TET C36 60 3.840 3.367 -0.551 - 2TET C37 61 3.970 3.337 -0.520 - 2TET C38 62 4.071 3.431 -0.541 - 2TET C39 63 4.037 3.565 -0.578 - 2TET C40 64 3.904 3.593 -0.597 - 2TET C41 65 4.153 3.663 -0.595 - 2TET N2 66 4.175 3.726 -0.468 - 2TET C42 67 4.127 3.762 -0.710 - 2TET C43 68 3.493 3.315 -0.378 - 2TET C44 69 3.509 3.238 -0.260 - 2TET H20 70 3.746 3.430 -0.114 - 2TET H21 71 3.722 3.547 -0.324 - 2TET H22 72 3.726 3.604 -0.803 - 2TET H23 73 3.302 3.686 -0.953 - 2TET H24 74 3.383 3.831 -1.002 - 2TET H25 75 3.344 3.808 -0.830 - 2TET H26 76 3.303 3.620 -0.717 - 2TET H27 77 3.336 3.507 -0.518 - 2TET H28 78 3.765 3.289 -0.539 - 2TET H29 79 4.009 3.238 -0.496 - 2TET H30 80 4.175 3.403 -0.533 - 2TET H31 81 3.876 3.686 -0.646 - 2TET H32 82 4.243 3.613 -0.632 - 2TET H33 83 4.109 3.715 -0.390 - 2TET H34 84 4.088 3.711 -0.799 - 2TET H35 85 4.221 3.811 -0.737 - 2TET H36 86 4.053 3.838 -0.685 - 2TET H37 87 3.427 3.282 -0.458 - 2TET H38 88 3.443 3.151 -0.255 - 3TET C45 89 4.288 3.793 -0.436 - 3TET O5 90 4.380 3.807 -0.516 - 3TET C46 91 4.307 3.869 -0.303 - 3TET C47 92 4.198 3.881 -0.207 - 3TET C48 93 4.221 3.930 -0.080 - 3TET C49 94 4.345 3.987 -0.047 - 3TET C50 95 4.356 4.037 0.084 - 3TET C51 96 4.308 3.974 0.204 - 3TET C52 97 4.307 4.054 0.322 - 3TET C53 98 4.365 4.184 0.331 - 3TET O6 99 4.355 4.245 0.453 - 3TET C54 100 4.435 4.364 0.467 - 3TET C55 101 4.422 4.239 0.214 - 3TET C56 102 4.411 4.168 0.097 - 3TET C57 103 4.264 3.833 0.215 - 3TET C58 104 4.362 3.736 0.202 - 3TET C59 105 4.328 3.601 0.209 - 3TET C60 106 4.192 3.564 0.239 - 3TET C61 107 4.096 3.656 0.260 - 3TET C62 108 4.136 3.790 0.254 - 3TET C63 109 3.956 3.616 0.288 - 3TET N3 110 3.873 3.692 0.198 - 3TET C64 111 3.918 3.636 0.432 - 3TET C65 112 4.453 3.988 -0.140 - 3TET C66 113 4.426 3.931 -0.270 - 3TET H39 114 4.099 3.842 -0.224 - 3TET H40 115 4.139 3.950 -0.012 - 3TET H41 116 4.278 4.011 0.417 - 3TET H42 117 4.393 4.456 0.425 - 3TET H43 118 4.534 4.343 0.427 - 3TET H44 119 4.439 4.383 0.576 - 3TET H45 120 4.471 4.335 0.208 - 3TET H46 121 4.442 4.220 0.008 - 3TET H47 122 4.465 3.766 0.191 - 3TET H48 123 4.397 3.518 0.193 - 3TET H49 124 4.170 3.459 0.254 - 3TET H50 125 4.063 3.868 0.270 - 3TET H51 126 3.948 3.511 0.263 - 3TET H52 127 3.880 3.793 0.195 - 3TET H53 128 3.817 3.600 0.457 - 3TET H54 129 3.917 3.744 0.453 - 3TET H55 130 3.987 3.591 0.503 - 3TET H56 131 4.551 4.027 -0.114 - 3TET H57 132 4.506 3.934 -0.343 - 4TET C67 133 3.778 3.640 0.111 - 4TET O7 134 3.758 3.518 0.117 - 4TET C68 135 3.726 3.723 0.005 - 4TET C69 136 3.791 3.840 -0.048 - 4TET C70 137 3.742 3.908 -0.158 - 4TET C71 138 3.620 3.868 -0.218 - 4TET C72 139 3.569 3.956 -0.330 - 4TET C73 140 3.546 4.097 -0.325 - 4TET C74 141 3.508 4.162 -0.449 - 4TET C75 142 3.493 4.095 -0.572 - 4TET O8 143 3.446 4.173 -0.679 - 4TET C76 144 3.364 4.111 -0.773 - 4TET C77 145 3.524 3.961 -0.574 - 4TET C78 146 3.554 3.890 -0.454 - 4TET C79 147 3.560 4.180 -0.203 - 4TET C80 148 3.608 4.310 -0.208 - 4TET C81 149 3.626 4.391 -0.097 - 4TET C82 150 3.612 4.330 0.031 - 4TET C83 151 3.548 4.203 0.038 - 4TET C84 152 3.521 4.135 -0.076 - 4TET C85 153 3.533 4.145 0.175 - 4TET N4 154 3.632 4.040 0.183 - 4TET C86 155 3.392 4.087 0.190 - 4TET C87 156 3.553 3.756 -0.172 - 4TET C88 157 3.608 3.683 -0.060 - 4TET H58 158 3.885 3.877 -0.009 - 4TET H59 159 3.786 4.001 -0.191 - 4TET H60 160 3.490 4.268 -0.446 - 4TET H61 161 3.416 4.029 -0.823 - 4TET H62 162 3.332 4.177 -0.854 - 4TET H63 163 3.275 4.061 -0.730 - 4TET H64 164 3.518 3.902 -0.665 - 4TET H65 165 3.574 3.783 -0.465 - 4TET H66 166 3.631 4.351 -0.305 - 4TET H67 167 3.656 4.494 -0.110 - 4TET H68 168 3.637 4.383 0.124 - 4TET H69 169 3.474 4.038 -0.071 - 4TET H70 170 3.539 4.219 0.255 - 4TET H71 171 3.648 3.980 0.102 - 4TET H72 172 3.385 3.985 0.150 - 4TET H73 173 3.322 4.159 0.146 - 4TET H74 174 3.373 4.090 0.299 - 4TET H75 175 3.465 3.723 -0.225 - 4TET H76 176 3.555 3.597 -0.020 - 5CAP C89 177 3.883 2.549 0.883 - 5CAP O9 178 3.958 2.622 0.786 - 5CAP H77 179 3.826 2.470 0.834 - 5CAP H78 180 3.815 2.614 0.938 - 5CAP H79 181 3.949 2.507 0.961 - 6CAP C90 182 3.840 4.302 0.517 - 6CAP C91 183 3.878 4.183 0.421 - 6CAP C92 184 3.932 4.062 0.503 - 6CAP C93 185 3.979 4.240 0.322 - 6CAP O10 186 3.751 4.156 0.353 - 6CAP C94 187 3.741 4.060 0.258 - 6CAP O11 188 3.825 3.969 0.245 - 6CAP H80 189 3.918 4.373 0.545 - 6CAP H81 190 3.806 4.258 0.611 - 6CAP H82 191 3.767 4.370 0.469 - 6CAP H83 192 3.978 3.992 0.433 - 6CAP H84 193 3.845 4.018 0.552 - 6CAP H85 194 4.011 4.095 0.569 - 6CAP H86 195 3.937 4.318 0.257 - 6CAP H87 196 4.065 4.287 0.370 - 6CAP H88 197 4.022 4.166 0.255 - 4.32501 4.32501 4.32501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296200.0 - 197 - 1TET C1 1 4.046 2.573 0.707 - 1TET O1 2 4.111 2.468 0.721 - 1TET C2 3 4.086 2.664 0.599 - 1TET C3 4 4.001 2.765 0.548 - 1TET C4 5 4.039 2.850 0.442 - 1TET C5 6 4.159 2.826 0.369 - 1TET C6 7 4.198 2.930 0.266 - 1TET C7 8 4.111 2.982 0.163 - 1TET C8 9 4.159 3.066 0.068 - 1TET C9 10 4.288 3.120 0.072 - 1TET O2 11 4.326 3.216 -0.012 - 1TET C10 12 4.463 3.240 -0.034 - 1TET C11 13 4.369 3.065 0.169 - 1TET C12 14 4.332 2.973 0.262 - 1TET C13 15 3.966 2.951 0.152 - 1TET C14 16 3.921 2.818 0.163 - 1TET C15 17 3.782 2.800 0.167 - 1TET C16 18 3.687 2.900 0.154 - 1TET C17 19 3.733 3.031 0.141 - 1TET C18 20 3.872 3.054 0.142 - 1TET C19 21 3.633 3.144 0.142 - 1TET N1 22 3.658 3.218 0.015 - 1TET C20 23 3.654 3.240 0.257 - 1TET C21 24 4.238 2.718 0.416 - 1TET C22 25 4.199 2.638 0.527 - 1TET H1 26 3.911 2.784 0.604 - 1TET H2 27 3.973 2.934 0.421 - 1TET H3 28 4.097 3.104 -0.013 - 1TET H4 29 4.516 3.290 0.047 - 1TET H5 30 4.477 3.302 -0.123 - 1TET H6 31 4.514 3.142 -0.040 - 1TET H7 32 4.471 3.102 0.170 - 1TET H8 33 4.399 2.940 0.340 - 1TET H9 34 3.992 2.738 0.179 - 1TET H10 35 3.752 2.696 0.163 - 1TET H11 36 3.582 2.873 0.151 - 1TET H12 37 3.900 3.159 0.142 - 1TET H13 38 3.532 3.105 0.148 - 1TET H14 39 3.719 3.300 0.016 - 1TET H15 40 3.619 3.202 0.353 - 1TET H16 41 3.600 3.331 0.228 - 1TET H17 42 3.757 3.275 0.269 - 1TET H18 43 4.334 2.702 0.370 - 1TET H19 44 4.264 2.557 0.561 - 2TET C23 45 3.595 3.191 -0.102 - 2TET O3 46 3.525 3.081 -0.106 - 2TET C24 47 3.616 3.267 -0.228 - 2TET C25 48 3.706 3.375 -0.235 - 2TET C26 49 3.697 3.454 -0.347 - 2TET C27 50 3.610 3.432 -0.452 - 2TET C28 51 3.608 3.522 -0.573 - 2TET C29 52 3.728 3.555 -0.645 - 2TET C30 53 3.726 3.647 -0.751 - 2TET C31 54 3.604 3.710 -0.782 - 2TET O4 55 3.603 3.797 -0.891 - 2TET C32 56 3.494 3.889 -0.908 - 2TET C33 57 3.487 3.674 -0.720 - 2TET C34 58 3.489 3.581 -0.616 - 2TET C35 59 3.858 3.484 -0.619 - 2TET C36 60 3.877 3.347 -0.609 - 2TET C37 61 4.003 3.281 -0.584 - 2TET C38 62 4.118 3.358 -0.568 - 2TET C39 63 4.108 3.502 -0.584 - 2TET C40 64 3.976 3.557 -0.610 - 2TET C41 65 4.239 3.584 -0.587 - 2TET N2 66 4.236 3.706 -0.502 - 2TET C42 67 4.257 3.629 -0.732 - 2TET C43 68 3.533 3.319 -0.444 - 2TET C44 69 3.527 3.238 -0.332 - 2TET H20 70 3.770 3.396 -0.149 - 2TET H21 71 3.765 3.538 -0.351 - 2TET H22 72 3.817 3.671 -0.805 - 2TET H23 73 3.413 3.844 -0.964 - 2TET H24 74 3.520 3.976 -0.969 - 2TET H25 75 3.449 3.924 -0.814 - 2TET H26 76 3.394 3.716 -0.759 - 2TET H27 77 3.402 3.570 -0.553 - 2TET H28 78 3.791 3.282 -0.613 - 2TET H29 79 4.003 3.174 -0.572 - 2TET H30 80 4.215 3.310 -0.566 - 2TET H31 81 3.968 3.663 -0.625 - 2TET H32 82 4.323 3.520 -0.558 - 2TET H33 83 4.149 3.725 -0.454 - 2TET H34 84 4.172 3.683 -0.771 - 2TET H35 85 4.278 3.544 -0.799 - 2TET H36 86 4.344 3.695 -0.740 - 2TET H37 87 3.460 3.302 -0.523 - 2TET H38 88 3.458 3.154 -0.332 - 3TET C45 89 4.352 3.753 -0.442 - 3TET O5 90 4.458 3.721 -0.496 - 3TET C46 91 4.355 3.835 -0.324 - 3TET C47 92 4.239 3.860 -0.251 - 3TET C48 93 4.237 3.928 -0.127 - 3TET C49 94 4.357 3.973 -0.073 - 3TET C50 95 4.356 4.023 0.067 - 3TET C51 96 4.314 3.951 0.177 - 3TET C52 97 4.315 4.010 0.307 - 3TET C53 98 4.349 4.144 0.323 - 3TET O6 99 4.340 4.194 0.454 - 3TET C54 100 4.343 4.336 0.476 - 3TET C55 101 4.382 4.221 0.214 - 3TET C56 102 4.387 4.160 0.085 - 3TET C57 103 4.276 3.808 0.172 - 3TET C58 104 4.365 3.710 0.131 - 3TET C59 105 4.333 3.572 0.144 - 3TET C60 106 4.204 3.531 0.190 - 3TET C61 107 4.115 3.630 0.235 - 3TET C62 108 4.150 3.765 0.233 - 3TET C63 109 3.976 3.596 0.278 - 3TET N3 110 3.884 3.671 0.190 - 3TET C64 111 3.952 3.629 0.422 - 3TET C65 112 4.478 3.958 -0.147 - 3TET C66 113 4.479 3.892 -0.271 - 3TET H39 114 4.142 3.817 -0.280 - 3TET H40 115 4.148 3.933 -0.066 - 3TET H41 116 4.288 3.948 0.392 - 3TET H42 117 4.258 4.389 0.433 - 3TET H43 118 4.432 4.374 0.426 - 3TET H44 119 4.345 4.356 0.584 - 3TET H45 120 4.394 4.328 0.229 - 3TET H46 121 4.417 4.207 -0.008 - 3TET H47 122 4.464 3.735 0.093 - 3TET H48 123 4.404 3.492 0.122 - 3TET H49 124 4.169 3.429 0.190 - 3TET H50 125 4.078 3.838 0.269 - 3TET H51 126 3.957 3.489 0.269 - 3TET H52 127 3.854 3.763 0.225 - 3TET H53 128 3.985 3.730 0.449 - 3TET H54 129 4.012 3.562 0.484 - 3TET H55 130 3.846 3.633 0.450 - 3TET H56 131 4.576 3.987 -0.109 - 3TET H57 132 4.571 3.878 -0.325 - 4TET C67 133 3.818 3.619 0.080 - 4TET O7 134 3.811 3.498 0.065 - 4TET C68 135 3.743 3.705 -0.013 - 4TET C69 136 3.782 3.840 -0.040 - 4TET C70 137 3.706 3.913 -0.127 - 4TET C71 138 3.591 3.864 -0.185 - 4TET C72 139 3.507 3.942 -0.280 - 4TET C73 140 3.465 4.080 -0.247 - 4TET C74 141 3.388 4.149 -0.339 - 4TET C75 142 3.344 4.088 -0.459 - 4TET O8 143 3.265 4.159 -0.538 - 4TET C76 144 3.180 4.090 -0.637 - 4TET C77 145 3.389 3.954 -0.490 - 4TET C78 146 3.472 3.890 -0.403 - 4TET C79 147 3.506 4.153 -0.126 - 4TET C80 148 3.562 4.281 -0.137 - 4TET C81 149 3.593 4.359 -0.024 - 4TET C82 150 3.575 4.302 0.106 - 4TET C83 151 3.519 4.170 0.118 - 4TET C84 152 3.483 4.099 -0.003 - 4TET C85 153 3.496 4.115 0.258 - 4TET N4 154 3.596 4.013 0.274 - 4TET C86 155 3.369 4.041 0.287 - 4TET C87 156 3.549 3.735 -0.157 - 4TET C88 157 3.615 3.659 -0.063 - 4TET H58 158 3.870 3.887 0.005 - 4TET H59 159 3.737 4.014 -0.151 - 4TET H60 160 3.362 4.252 -0.311 - 4TET H61 161 3.140 3.991 -0.611 - 4TET H62 162 3.232 4.075 -0.731 - 4TET H63 163 3.092 4.148 -0.665 - 4TET H64 164 3.361 3.899 -0.579 - 4TET H65 165 3.511 3.795 -0.440 - 4TET H66 166 3.598 4.311 -0.235 - 4TET H67 167 3.628 4.460 -0.034 - 4TET H68 168 3.601 4.358 0.195 - 4TET H69 169 3.430 4.005 0.008 - 4TET H70 170 3.505 4.197 0.329 - 4TET H71 171 3.572 3.915 0.258 - 4TET H72 172 3.284 4.109 0.273 - 4TET H73 173 3.375 4.013 0.392 - 4TET H74 174 3.359 3.958 0.218 - 4TET H75 175 3.455 3.693 -0.194 - 4TET H76 176 3.573 3.559 -0.050 - 5CAP C89 177 3.886 2.530 0.879 - 5CAP O9 178 3.937 2.609 0.771 - 5CAP H77 179 3.956 2.553 0.959 - 5CAP H78 180 3.890 2.420 0.871 - 5CAP H79 181 3.788 2.570 0.906 - 6CAP C90 182 3.925 4.338 0.384 - 6CAP C91 183 3.915 4.190 0.339 - 6CAP C92 184 3.970 4.103 0.444 - 6CAP C93 185 3.990 4.170 0.204 - 6CAP O10 186 3.774 4.163 0.317 - 6CAP C94 187 3.730 4.035 0.290 - 6CAP O11 188 3.795 3.932 0.283 - 6CAP H80 189 3.891 4.340 0.487 - 6CAP H81 190 3.854 4.397 0.325 - 6CAP H82 191 4.023 4.385 0.367 - 6CAP H83 192 3.894 4.086 0.521 - 6CAP H84 193 4.066 4.141 0.480 - 6CAP H85 194 4.007 4.007 0.407 - 6CAP H86 195 4.098 4.189 0.206 - 6CAP H87 196 3.972 4.068 0.173 - 6CAP H88 197 3.950 4.234 0.125 - 4.33363 4.33363 4.33363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296600.0 - 197 - 1TET C1 1 4.180 2.581 -0.105 - 1TET O1 2 4.223 2.474 -0.065 - 1TET C2 3 4.192 2.694 -0.011 - 1TET C3 4 4.271 2.696 0.097 - 1TET C4 5 4.266 2.800 0.188 - 1TET C5 6 4.187 2.916 0.169 - 1TET C6 7 4.210 3.032 0.253 - 1TET C7 8 4.101 3.091 0.328 - 1TET C8 9 4.128 3.204 0.404 - 1TET C9 10 4.262 3.248 0.424 - 1TET O2 11 4.273 3.359 0.508 - 1TET C10 12 4.394 3.432 0.510 - 1TET C11 13 4.368 3.184 0.355 - 1TET C12 14 4.341 3.080 0.264 - 1TET C13 15 3.965 3.038 0.318 - 1TET C14 16 3.934 2.903 0.340 - 1TET C15 17 3.808 2.848 0.319 - 1TET C16 18 3.700 2.938 0.293 - 1TET C17 19 3.721 3.077 0.271 - 1TET C18 20 3.855 3.127 0.293 - 1TET C19 21 3.607 3.174 0.248 - 1TET N1 22 3.622 3.231 0.116 - 1TET C20 23 3.595 3.277 0.353 - 1TET C21 24 4.098 2.911 0.061 - 1TET C22 25 4.105 2.802 -0.031 - 1TET H1 26 4.336 2.611 0.115 - 1TET H2 27 4.333 2.803 0.273 - 1TET H3 28 4.042 3.255 0.446 - 1TET H4 29 4.399 3.487 0.417 - 1TET H5 30 4.480 3.364 0.515 - 1TET H6 31 4.392 3.494 0.601 - 1TET H7 32 4.469 3.219 0.373 - 1TET H8 33 4.416 3.030 0.203 - 1TET H9 34 4.007 2.826 0.361 - 1TET H10 35 3.782 2.743 0.319 - 1TET H11 36 3.598 2.902 0.292 - 1TET H12 37 3.871 3.234 0.274 - 1TET H13 38 3.514 3.117 0.254 - 1TET H14 39 3.670 3.321 0.110 - 1TET H15 40 3.686 3.338 0.363 - 1TET H16 41 3.587 3.232 0.452 - 1TET H17 42 3.515 3.344 0.323 - 1TET H18 43 4.029 2.994 0.049 - 1TET H19 44 4.040 2.799 -0.118 - 2TET C23 45 3.561 3.183 0.004 - 2TET O3 46 3.502 3.076 0.003 - 2TET C24 47 3.563 3.263 -0.120 - 2TET C25 48 3.474 3.229 -0.226 - 2TET C26 49 3.462 3.314 -0.343 - 2TET C27 50 3.554 3.419 -0.364 - 2TET C28 51 3.550 3.499 -0.489 - 2TET C29 52 3.661 3.519 -0.573 - 2TET C30 53 3.645 3.606 -0.685 - 2TET C31 54 3.522 3.664 -0.720 - 2TET O4 55 3.498 3.747 -0.828 - 2TET C32 56 3.591 3.743 -0.934 - 2TET C33 57 3.415 3.634 -0.639 - 2TET C34 58 3.427 3.550 -0.523 - 2TET C35 59 3.801 3.460 -0.551 - 2TET C36 60 3.820 3.329 -0.502 - 2TET C37 61 3.950 3.277 -0.475 - 2TET C38 62 4.061 3.359 -0.497 - 2TET C39 63 4.048 3.491 -0.546 - 2TET C40 64 3.919 3.539 -0.569 - 2TET C41 65 4.169 3.568 -0.576 - 2TET N2 66 4.177 3.670 -0.467 - 2TET C42 67 4.185 3.637 -0.705 - 2TET C43 68 3.642 3.447 -0.258 - 2TET C44 69 3.646 3.374 -0.141 - 2TET H20 70 3.412 3.141 -0.222 - 2TET H21 71 3.391 3.286 -0.419 - 2TET H22 72 3.736 3.619 -0.743 - 2TET H23 73 3.692 3.773 -0.904 - 2TET H24 74 3.556 3.811 -1.012 - 2TET H25 75 3.590 3.639 -0.971 - 2TET H26 76 3.316 3.669 -0.667 - 2TET H27 77 3.340 3.531 -0.461 - 2TET H28 78 3.734 3.264 -0.487 - 2TET H29 79 3.952 3.173 -0.442 - 2TET H30 80 4.162 3.321 -0.482 - 2TET H31 81 3.908 3.635 -0.620 - 2TET H32 82 4.252 3.499 -0.560 - 2TET H33 83 4.089 3.691 -0.420 - 2TET H34 84 4.096 3.697 -0.728 - 2TET H35 85 4.193 3.574 -0.793 - 2TET H36 86 4.277 3.696 -0.705 - 2TET H37 87 3.711 3.530 -0.264 - 2TET H38 88 3.715 3.405 -0.065 - 3TET C45 89 4.293 3.728 -0.419 - 3TET O5 90 4.395 3.704 -0.479 - 3TET C46 91 4.296 3.804 -0.294 - 3TET C47 92 4.416 3.860 -0.257 - 3TET C48 93 4.436 3.913 -0.135 - 3TET C49 94 4.332 3.915 -0.044 - 3TET C50 95 4.353 3.972 0.092 - 3TET C51 96 4.312 3.909 0.213 - 3TET C52 97 4.338 3.974 0.333 - 3TET C53 98 4.392 4.100 0.345 - 3TET O6 99 4.440 4.156 0.460 - 3TET C54 100 4.433 4.090 0.588 - 3TET C55 101 4.436 4.159 0.227 - 3TET C56 102 4.407 4.101 0.102 - 3TET C57 103 4.260 3.775 0.212 - 3TET C58 104 4.335 3.668 0.165 - 3TET C59 105 4.288 3.538 0.165 - 3TET C60 106 4.157 3.514 0.209 - 3TET C61 107 4.084 3.620 0.267 - 3TET C62 108 4.139 3.750 0.279 - 3TET C63 109 3.942 3.590 0.305 - 3TET N3 110 3.867 3.670 0.215 - 3TET C64 111 3.905 3.606 0.453 - 3TET C65 112 4.205 3.874 -0.085 - 3TET C66 113 4.185 3.816 -0.211 - 3TET H39 114 4.498 3.862 -0.329 - 3TET H40 115 4.532 3.961 -0.117 - 3TET H41 116 4.315 3.913 0.420 - 3TET H42 117 4.502 4.006 0.586 - 3TET H43 118 4.329 4.056 0.603 - 3TET H44 119 4.458 4.156 0.672 - 3TET H45 120 4.474 4.260 0.241 - 3TET H46 121 4.440 4.151 0.011 - 3TET H47 122 4.433 3.691 0.124 - 3TET H48 123 4.343 3.450 0.130 - 3TET H49 124 4.117 3.412 0.204 - 3TET H50 125 4.079 3.823 0.334 - 3TET H51 126 3.936 3.482 0.283 - 3TET H52 127 3.882 3.771 0.209 - 3TET H53 128 3.984 3.556 0.511 - 3TET H54 129 3.807 3.564 0.472 - 3TET H55 130 3.900 3.713 0.480 - 3TET H56 131 4.117 3.853 -0.024 - 3TET H57 132 4.089 3.770 -0.234 - 4TET C67 133 3.761 3.615 0.144 - 4TET O7 134 3.728 3.501 0.175 - 4TET C68 135 3.684 3.697 0.054 - 4TET C69 136 3.556 3.660 0.012 - 4TET C70 137 3.490 3.732 -0.084 - 4TET C71 138 3.542 3.857 -0.136 - 4TET C72 139 3.475 3.937 -0.238 - 4TET C73 140 3.474 4.079 -0.233 - 4TET C74 141 3.404 4.147 -0.340 - 4TET C75 142 3.340 4.077 -0.439 - 4TET O8 143 3.276 4.157 -0.532 - 4TET C76 144 3.267 4.107 -0.665 - 4TET C77 145 3.343 3.938 -0.442 - 4TET C78 146 3.410 3.866 -0.338 - 4TET C79 147 3.521 4.161 -0.125 - 4TET C80 148 3.582 4.286 -0.151 - 4TET C81 149 3.638 4.365 -0.048 - 4TET C82 150 3.632 4.324 0.086 - 4TET C83 151 3.562 4.205 0.114 - 4TET C84 152 3.499 4.130 0.009 - 4TET C85 153 3.555 4.161 0.263 - 4TET N4 154 3.641 4.053 0.286 - 4TET C86 155 3.416 4.121 0.311 - 4TET C87 156 3.675 3.885 -0.095 - 4TET C88 157 3.745 3.807 -0.006 - 4TET H58 158 3.511 3.572 0.058 - 4TET H59 159 3.389 3.710 -0.119 - 4TET H60 160 3.396 4.255 -0.338 - 4TET H61 161 3.282 4.195 -0.729 - 4TET H62 162 3.167 4.064 -0.676 - 4TET H63 163 3.341 4.033 -0.692 - 4TET H64 164 3.302 3.885 -0.526 - 4TET H65 165 3.397 3.758 -0.338 - 4TET H66 166 3.608 4.315 -0.252 - 4TET H67 167 3.680 4.460 -0.078 - 4TET H68 168 3.672 4.381 0.169 - 4TET H69 169 3.442 4.040 0.030 - 4TET H70 170 3.589 4.245 0.325 - 4TET H71 171 3.609 3.965 0.246 - 4TET H72 172 3.409 4.085 0.414 - 4TET H73 173 3.387 4.033 0.253 - 4TET H74 174 3.347 4.203 0.286 - 4TET H75 175 3.728 3.971 -0.134 - 4TET H76 176 3.848 3.828 0.023 - 5CAP C89 177 4.122 2.484 -0.311 - 5CAP O9 178 4.126 2.605 -0.227 - 5CAP H77 179 4.074 2.401 -0.257 - 5CAP H78 180 4.221 2.451 -0.342 - 5CAP H79 181 4.065 2.505 -0.402 - 6CAP C90 182 4.029 4.152 0.189 - 6CAP C91 183 3.966 4.194 0.328 - 6CAP C92 184 3.975 4.343 0.343 - 6CAP C93 185 4.028 4.125 0.452 - 6CAP O10 186 3.825 4.179 0.340 - 6CAP C94 187 3.774 4.058 0.305 - 6CAP O11 188 3.828 3.948 0.293 - 6CAP H80 189 3.966 4.168 0.101 - 6CAP H81 190 4.059 4.046 0.196 - 6CAP H82 191 4.124 4.204 0.179 - 6CAP H83 192 3.933 4.389 0.254 - 6CAP H84 193 4.082 4.368 0.338 - 6CAP H85 194 3.935 4.380 0.438 - 6CAP H86 195 3.960 4.117 0.537 - 6CAP H87 196 4.060 4.022 0.435 - 6CAP H88 197 4.112 4.189 0.482 - 4.31610 4.31610 4.31610 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298600.0 - 197 - 1TET C1 1 4.205 2.502 0.639 - 1TET O1 2 4.194 2.383 0.626 - 1TET C2 3 4.204 2.582 0.514 - 1TET C3 4 4.219 2.522 0.383 - 1TET C4 5 4.209 2.600 0.268 - 1TET C5 6 4.183 2.734 0.267 - 1TET C6 7 4.180 2.804 0.137 - 1TET C7 8 4.075 2.886 0.098 - 1TET C8 9 4.088 2.953 -0.022 - 1TET C9 10 4.209 2.943 -0.102 - 1TET O2 11 4.202 3.011 -0.223 - 1TET C10 12 4.318 3.085 -0.252 - 1TET C11 13 4.310 2.860 -0.064 - 1TET C12 14 4.293 2.798 0.054 - 1TET C13 15 3.941 2.893 0.167 - 1TET C14 16 3.879 2.776 0.207 - 1TET C15 17 3.759 2.782 0.278 - 1TET C16 18 3.700 2.909 0.301 - 1TET C17 19 3.758 3.024 0.251 - 1TET C18 20 3.882 3.019 0.191 - 1TET C19 21 3.690 3.160 0.264 - 1TET N1 22 3.685 3.232 0.138 - 1TET C20 23 3.767 3.241 0.362 - 1TET C21 24 4.163 2.794 0.394 - 1TET C22 25 4.182 2.721 0.517 - 1TET H1 26 4.254 2.420 0.370 - 1TET H2 27 4.238 2.557 0.173 - 1TET H3 28 4.003 3.004 -0.064 - 1TET H4 29 4.281 3.160 -0.322 - 1TET H5 30 4.397 3.023 -0.294 - 1TET H6 31 4.365 3.134 -0.166 - 1TET H7 32 4.395 2.843 -0.130 - 1TET H8 33 4.371 2.732 0.090 - 1TET H9 34 3.923 2.681 0.181 - 1TET H10 35 3.710 2.694 0.319 - 1TET H11 36 3.600 2.906 0.342 - 1TET H12 37 3.935 3.105 0.151 - 1TET H13 38 3.588 3.151 0.305 - 1TET H14 39 3.716 3.329 0.136 - 1TET H15 40 3.745 3.347 0.353 - 1TET H16 41 3.876 3.228 0.358 - 1TET H17 42 3.738 3.212 0.463 - 1TET H18 43 4.132 2.898 0.400 - 1TET H19 44 4.177 2.766 0.615 - 2TET C23 45 3.616 3.185 0.025 - 2TET O3 46 3.549 3.088 0.040 - 2TET C24 47 3.612 3.254 -0.102 - 2TET C25 48 3.526 3.210 -0.206 - 2TET C26 49 3.519 3.275 -0.331 - 2TET C27 50 3.603 3.381 -0.365 - 2TET C28 51 3.581 3.456 -0.488 - 2TET C29 52 3.686 3.506 -0.573 - 2TET C30 53 3.643 3.588 -0.682 - 2TET C31 54 3.507 3.617 -0.713 - 2TET O4 55 3.472 3.694 -0.822 - 2TET C32 56 3.510 3.639 -0.950 - 2TET C33 57 3.414 3.554 -0.637 - 2TET C34 58 3.447 3.484 -0.518 - 2TET C35 59 3.824 3.471 -0.551 - 2TET C36 60 3.859 3.342 -0.520 - 2TET C37 61 3.993 3.306 -0.494 - 2TET C38 62 4.095 3.396 -0.510 - 2TET C39 63 4.067 3.528 -0.546 - 2TET C40 64 3.929 3.566 -0.556 - 2TET C41 65 4.178 3.636 -0.565 - 2TET N2 66 4.184 3.734 -0.454 - 2TET C42 67 4.145 3.716 -0.690 - 2TET C43 68 3.690 3.433 -0.263 - 2TET C44 69 3.697 3.367 -0.138 - 2TET H20 70 3.462 3.124 -0.186 - 2TET H21 71 3.440 3.245 -0.399 - 2TET H22 72 3.715 3.624 -0.757 - 2TET H23 73 3.482 3.712 -1.027 - 2TET H24 74 3.455 3.546 -0.967 - 2TET H25 75 3.618 3.627 -0.957 - 2TET H26 76 3.309 3.564 -0.665 - 2TET H27 77 3.368 3.455 -0.450 - 2TET H28 78 3.780 3.269 -0.515 - 2TET H29 79 4.008 3.206 -0.454 - 2TET H30 80 4.196 3.362 -0.485 - 2TET H31 81 3.895 3.668 -0.569 - 2TET H32 82 4.270 3.582 -0.585 - 2TET H33 83 4.097 3.770 -0.417 - 2TET H34 84 4.226 3.789 -0.704 - 2TET H35 85 4.052 3.774 -0.697 - 2TET H36 86 4.144 3.648 -0.775 - 2TET H37 87 3.746 3.522 -0.289 - 2TET H38 88 3.773 3.401 -0.069 - 3TET C45 89 4.298 3.772 -0.387 - 3TET O5 90 4.410 3.737 -0.428 - 3TET C46 91 4.297 3.848 -0.260 - 3TET C47 92 4.176 3.881 -0.194 - 3TET C48 93 4.173 3.950 -0.070 - 3TET C49 94 4.293 3.983 -0.009 - 3TET C50 95 4.291 4.047 0.120 - 3TET C51 96 4.235 3.993 0.240 - 3TET C52 97 4.237 4.062 0.363 - 3TET C53 98 4.307 4.185 0.369 - 3TET O6 99 4.302 4.252 0.490 - 3TET C54 100 4.399 4.355 0.518 - 3TET C55 101 4.377 4.236 0.255 - 3TET C56 102 4.366 4.164 0.134 - 3TET C57 103 4.170 3.856 0.240 - 3TET C58 104 4.247 3.749 0.189 - 3TET C59 105 4.203 3.617 0.195 - 3TET C60 106 4.075 3.590 0.253 - 3TET C61 107 4.000 3.696 0.304 - 3TET C62 108 4.048 3.827 0.305 - 3TET C63 109 3.861 3.669 0.357 - 3TET N3 110 3.785 3.736 0.251 - 3TET C64 111 3.830 3.718 0.498 - 3TET C65 112 4.412 3.951 -0.079 - 3TET C66 113 4.414 3.887 -0.200 - 3TET H39 114 4.078 3.843 -0.220 - 3TET H40 115 4.079 3.960 -0.018 - 3TET H41 116 4.196 4.023 0.456 - 3TET H42 117 4.390 4.441 0.449 - 3TET H43 118 4.502 4.318 0.519 - 3TET H44 119 4.379 4.388 0.620 - 3TET H45 120 4.441 4.323 0.270 - 3TET H46 121 4.410 4.194 0.039 - 3TET H47 122 4.344 3.766 0.141 - 3TET H48 123 4.260 3.530 0.165 - 3TET H49 124 4.037 3.489 0.251 - 3TET H50 125 3.994 3.910 0.348 - 3TET H51 126 3.857 3.560 0.367 - 3TET H52 127 3.797 3.836 0.235 - 3TET H53 128 3.732 3.679 0.527 - 3TET H54 129 3.829 3.827 0.502 - 3TET H55 130 3.906 3.676 0.565 - 3TET H56 131 4.515 3.967 -0.046 - 3TET H57 132 4.507 3.861 -0.250 - 4TET C67 133 3.730 3.664 0.148 - 4TET O7 134 3.741 3.538 0.151 - 4TET C68 135 3.689 3.744 0.025 - 4TET C69 136 3.596 3.695 -0.066 - 4TET C70 137 3.561 3.772 -0.183 - 4TET C71 138 3.629 3.891 -0.212 - 4TET C72 139 3.588 3.962 -0.338 - 4TET C73 140 3.573 4.102 -0.344 - 4TET C74 141 3.520 4.167 -0.458 - 4TET C75 142 3.476 4.097 -0.570 - 4TET O8 143 3.427 4.165 -0.684 - 4TET C76 144 3.450 4.103 -0.819 - 4TET C77 145 3.489 3.957 -0.565 - 4TET C78 146 3.539 3.889 -0.452 - 4TET C79 147 3.586 4.189 -0.225 - 4TET C80 148 3.670 4.306 -0.227 - 4TET C81 149 3.677 4.389 -0.121 - 4TET C82 150 3.624 4.354 -0.003 - 4TET C83 151 3.548 4.242 0.010 - 4TET C84 152 3.522 4.157 -0.101 - 4TET C85 153 3.505 4.202 0.150 - 4TET N4 154 3.601 4.105 0.205 - 4TET C86 155 3.369 4.144 0.152 - 4TET C87 156 3.738 3.926 -0.128 - 4TET C88 157 3.765 3.857 -0.007 - 4TET H58 158 3.543 3.604 -0.039 - 4TET H59 159 3.480 3.735 -0.245 - 4TET H60 160 3.508 4.274 -0.461 - 4TET H61 161 3.385 4.156 -0.888 - 4TET H62 162 3.424 3.997 -0.814 - 4TET H63 163 3.554 4.104 -0.852 - 4TET H64 164 3.458 3.888 -0.644 - 4TET H65 165 3.533 3.781 -0.449 - 4TET H66 166 3.729 4.327 -0.315 - 4TET H67 167 3.735 4.481 -0.126 - 4TET H68 168 3.654 4.408 0.086 - 4TET H69 169 3.451 4.076 -0.095 - 4TET H70 170 3.504 4.285 0.222 - 4TET H71 171 3.588 4.008 0.179 - 4TET H72 172 3.295 4.212 0.107 - 4TET H73 173 3.337 4.125 0.254 - 4TET H74 174 3.360 4.049 0.098 - 4TET H75 175 3.802 4.005 -0.166 - 4TET H76 176 3.854 3.881 0.050 - 5CAP C89 177 4.210 2.491 0.871 - 5CAP O9 178 4.219 2.572 0.755 - 5CAP H77 179 4.295 2.423 0.875 - 5CAP H78 180 4.119 2.431 0.866 - 5CAP H79 181 4.206 2.555 0.959 - 6CAP C90 182 3.897 4.455 0.328 - 6CAP C91 183 3.895 4.303 0.320 - 6CAP C92 184 3.920 4.257 0.463 - 6CAP C93 185 3.996 4.257 0.225 - 6CAP O10 186 3.756 4.268 0.282 - 6CAP C94 187 3.727 4.137 0.252 - 6CAP O11 188 3.791 4.036 0.277 - 6CAP H80 189 3.884 4.501 0.228 - 6CAP H81 190 3.996 4.493 0.356 - 6CAP H82 191 3.823 4.493 0.399 - 6CAP H83 192 3.941 4.149 0.473 - 6CAP H84 193 3.839 4.286 0.530 - 6CAP H85 194 4.012 4.297 0.507 - 6CAP H86 195 4.092 4.293 0.264 - 6CAP H87 196 4.009 4.149 0.225 - 6CAP H88 197 3.984 4.292 0.122 - 4.34423 4.34423 4.34423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 299400.0 - 197 - 1TET C1 1 3.904 2.858 0.765 - 1TET O1 2 3.941 2.767 0.841 - 1TET C2 3 3.979 2.891 0.646 - 1TET C3 4 4.094 2.820 0.609 - 1TET C4 5 4.177 2.860 0.497 - 1TET C5 6 4.150 2.977 0.421 - 1TET C6 7 4.235 3.016 0.311 - 1TET C7 8 4.179 3.030 0.180 - 1TET C8 9 4.259 3.090 0.082 - 1TET C9 10 4.393 3.119 0.106 - 1TET O2 11 4.456 3.166 -0.004 - 1TET C10 12 4.594 3.200 0.019 - 1TET C11 13 4.447 3.094 0.230 - 1TET C12 14 4.368 3.045 0.329 - 1TET C13 15 4.044 2.973 0.153 - 1TET C14 16 4.020 2.835 0.178 - 1TET C15 17 3.889 2.792 0.176 - 1TET C16 18 3.787 2.877 0.140 - 1TET C17 19 3.813 3.008 0.108 - 1TET C18 20 3.941 3.060 0.110 - 1TET C19 21 3.689 3.104 0.085 - 1TET N1 22 3.696 3.187 -0.031 - 1TET C20 23 3.673 3.194 0.208 - 1TET C21 24 4.031 3.046 0.457 - 1TET C22 25 3.947 3.004 0.562 - 1TET H1 26 4.119 2.729 0.664 - 1TET H2 27 4.259 2.793 0.474 - 1TET H3 28 4.214 3.109 -0.015 - 1TET H4 29 4.638 3.107 0.055 - 1TET H5 30 4.601 3.282 0.090 - 1TET H6 31 4.638 3.241 -0.073 - 1TET H7 32 4.550 3.119 0.253 - 1TET H8 33 4.402 3.024 0.430 - 1TET H9 34 4.098 2.769 0.214 - 1TET H10 35 3.857 2.689 0.185 - 1TET H11 36 3.683 2.848 0.138 - 1TET H12 37 3.970 3.161 0.083 - 1TET H13 38 3.592 3.055 0.089 - 1TET H14 39 3.717 3.286 -0.019 - 1TET H15 40 3.766 3.251 0.222 - 1TET H16 41 3.662 3.137 0.301 - 1TET H17 42 3.590 3.264 0.203 - 1TET H18 43 4.001 3.131 0.398 - 1TET H19 44 3.865 3.069 0.587 - 2TET C23 45 3.652 3.143 -0.159 - 2TET O3 46 3.601 3.031 -0.166 - 2TET C24 47 3.644 3.231 -0.278 - 2TET C25 48 3.584 3.184 -0.393 - 2TET C26 49 3.550 3.275 -0.499 - 2TET C27 50 3.580 3.409 -0.489 - 2TET C28 51 3.548 3.498 -0.600 - 2TET C29 52 3.647 3.576 -0.660 - 2TET C30 53 3.609 3.672 -0.751 - 2TET C31 54 3.478 3.683 -0.801 - 2TET O4 55 3.449 3.763 -0.910 - 2TET C32 56 3.315 3.780 -0.955 - 2TET C33 57 3.380 3.595 -0.742 - 2TET C34 58 3.417 3.499 -0.655 - 2TET C35 59 3.791 3.552 -0.639 - 2TET C36 60 3.840 3.420 -0.646 - 2TET C37 61 3.974 3.379 -0.640 - 2TET C38 62 4.073 3.483 -0.627 - 2TET C39 63 4.040 3.619 -0.629 - 2TET C40 64 3.901 3.646 -0.637 - 2TET C41 65 4.150 3.724 -0.630 - 2TET N2 66 4.171 3.774 -0.497 - 2TET C42 67 4.120 3.840 -0.727 - 2TET C43 68 3.638 3.458 -0.370 - 2TET C44 69 3.667 3.371 -0.265 - 2TET H20 70 3.561 3.079 -0.403 - 2TET H21 71 3.509 3.237 -0.591 - 2TET H22 72 3.693 3.721 -0.799 - 2TET H23 73 3.259 3.823 -0.871 - 2TET H24 74 3.270 3.684 -0.980 - 2TET H25 75 3.322 3.846 -1.041 - 2TET H26 76 3.277 3.605 -0.775 - 2TET H27 77 3.341 3.437 -0.608 - 2TET H28 78 3.769 3.339 -0.662 - 2TET H29 79 4.012 3.280 -0.665 - 2TET H30 80 4.180 3.465 -0.622 - 2TET H31 81 3.878 3.753 -0.632 - 2TET H32 82 4.236 3.668 -0.669 - 2TET H33 83 4.093 3.774 -0.433 - 2TET H34 84 4.069 3.796 -0.814 - 2TET H35 85 4.211 3.891 -0.759 - 2TET H36 86 4.053 3.912 -0.679 - 2TET H37 87 3.655 3.564 -0.368 - 2TET H38 88 3.714 3.410 -0.175 - 3TET C45 89 4.294 3.821 -0.453 - 3TET O5 90 4.392 3.832 -0.526 - 3TET C46 91 4.313 3.863 -0.306 - 3TET C47 92 4.206 3.871 -0.219 - 3TET C48 93 4.227 3.905 -0.085 - 3TET C49 94 4.352 3.940 -0.037 - 3TET C50 95 4.382 3.964 0.096 - 3TET C51 96 4.345 3.872 0.192 - 3TET C52 97 4.362 3.903 0.329 - 3TET C53 98 4.430 4.019 0.373 - 3TET O6 99 4.455 4.054 0.503 - 3TET C54 100 4.430 3.962 0.608 - 3TET C55 101 4.463 4.109 0.273 - 3TET C56 102 4.442 4.083 0.134 - 3TET C57 103 4.294 3.739 0.159 - 3TET C58 104 4.373 3.649 0.087 - 3TET C59 105 4.321 3.519 0.065 - 3TET C60 106 4.194 3.479 0.103 - 3TET C61 107 4.116 3.571 0.174 - 3TET C62 108 4.162 3.703 0.198 - 3TET C63 109 3.978 3.529 0.209 - 3TET N3 110 3.884 3.617 0.140 - 3TET C64 111 3.962 3.538 0.364 - 3TET C65 112 4.464 3.930 -0.125 - 3TET C66 113 4.441 3.895 -0.254 - 3TET H39 114 4.102 3.861 -0.249 - 3TET H40 115 4.143 3.912 -0.016 - 3TET H41 116 4.337 3.825 0.401 - 3TET H42 117 4.322 3.955 0.619 - 3TET H43 118 4.473 3.996 0.704 - 3TET H44 119 4.477 3.866 0.589 - 3TET H45 120 4.509 4.204 0.298 - 3TET H46 121 4.470 4.154 0.058 - 3TET H47 122 4.473 3.674 0.054 - 3TET H48 123 4.379 3.448 0.007 - 3TET H49 124 4.152 3.385 0.070 - 3TET H50 125 4.107 3.771 0.262 - 3TET H51 126 3.966 3.423 0.182 - 3TET H52 127 3.891 3.716 0.164 - 3TET H53 128 3.863 3.511 0.401 - 3TET H54 129 3.982 3.637 0.406 - 3TET H55 130 4.034 3.475 0.415 - 3TET H56 131 4.565 3.952 -0.091 - 3TET H57 132 4.520 3.873 -0.326 - 4TET C67 133 3.778 3.576 0.066 - 4TET O7 134 3.750 3.459 0.070 - 4TET C68 135 3.709 3.671 -0.016 - 4TET C69 136 3.589 3.637 -0.072 - 4TET C70 137 3.529 3.726 -0.160 - 4TET C71 138 3.578 3.857 -0.195 - 4TET C72 139 3.514 3.949 -0.295 - 4TET C73 140 3.481 4.089 -0.281 - 4TET C74 141 3.419 4.154 -0.388 - 4TET C75 142 3.392 4.096 -0.511 - 4TET O8 143 3.332 4.173 -0.607 - 4TET C76 144 3.333 4.140 -0.749 - 4TET C77 145 3.424 3.959 -0.528 - 4TET C78 146 3.488 3.887 -0.423 - 4TET C79 147 3.520 4.166 -0.160 - 4TET C80 148 3.570 4.296 -0.166 - 4TET C81 149 3.619 4.356 -0.049 - 4TET C82 150 3.616 4.293 0.070 - 4TET C83 151 3.557 4.168 0.084 - 4TET C84 152 3.509 4.112 -0.035 - 4TET C85 153 3.552 4.094 0.216 - 4TET N4 154 3.652 3.988 0.213 - 4TET C86 155 3.421 4.039 0.249 - 4TET C87 156 3.699 3.892 -0.134 - 4TET C88 157 3.766 3.797 -0.047 - 4TET H58 158 3.550 3.535 -0.071 - 4TET H59 159 3.437 3.698 -0.209 - 4TET H60 160 3.378 4.255 -0.383 - 4TET H61 161 3.346 4.233 -0.802 - 4TET H62 162 3.242 4.083 -0.773 - 4TET H63 163 3.424 4.081 -0.762 - 4TET H64 164 3.402 3.912 -0.625 - 4TET H65 165 3.508 3.781 -0.437 - 4TET H66 166 3.581 4.346 -0.261 - 4TET H67 167 3.661 4.455 -0.063 - 4TET H68 168 3.657 4.337 0.160 - 4TET H69 169 3.465 4.014 -0.021 - 4TET H70 170 3.576 4.163 0.298 - 4TET H71 171 3.643 3.911 0.145 - 4TET H72 172 3.389 3.963 0.178 - 4TET H73 173 3.346 4.117 0.258 - 4TET H74 174 3.430 3.988 0.346 - 4TET H75 175 3.741 3.992 -0.137 - 4TET H76 176 3.856 3.838 -0.003 - 5CAP C89 177 3.746 2.935 0.928 - 5CAP O9 178 3.799 2.941 0.797 - 5CAP H77 179 3.666 3.008 0.930 - 5CAP H78 180 3.819 2.972 1.001 - 5CAP H79 181 3.707 2.836 0.954 - 6CAP C90 182 3.924 4.232 0.516 - 6CAP C91 183 3.918 4.096 0.446 - 6CAP C92 184 3.907 3.992 0.559 - 6CAP C93 185 4.047 4.077 0.367 - 6CAP O10 186 3.802 4.092 0.364 - 6CAP C94 187 3.772 3.986 0.281 - 6CAP O11 188 3.847 3.898 0.255 - 6CAP H80 189 3.833 4.256 0.571 - 6CAP H81 190 3.949 4.308 0.442 - 6CAP H82 191 4.005 4.235 0.590 - 6CAP H83 192 3.898 3.890 0.520 - 6CAP H84 193 3.816 4.015 0.614 - 6CAP H85 194 3.992 3.985 0.628 - 6CAP H86 195 4.135 4.117 0.419 - 6CAP H87 196 4.061 3.969 0.348 - 6CAP H88 197 4.039 4.140 0.278 - 4.32162 4.32162 4.32162 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 36000.0 - 197 - 1TET C1 1 3.827 2.859 0.719 - 1TET O1 2 3.736 2.782 0.757 - 1TET C2 3 3.901 2.818 0.596 - 1TET C3 4 3.873 2.704 0.527 - 1TET C4 5 3.942 2.666 0.405 - 1TET C5 6 4.050 2.745 0.356 - 1TET C6 7 4.127 2.694 0.243 - 1TET C7 8 4.165 2.777 0.134 - 1TET C8 9 4.241 2.728 0.025 - 1TET C9 10 4.282 2.595 0.024 - 1TET O2 11 4.354 2.538 -0.076 - 1TET C10 12 4.419 2.619 -0.168 - 1TET C11 13 4.247 2.512 0.131 - 1TET C12 14 4.173 2.561 0.242 - 1TET C13 15 4.125 2.915 0.121 - 1TET C14 16 4.226 3.013 0.123 - 1TET C15 17 4.198 3.152 0.112 - 1TET C16 18 4.066 3.191 0.113 - 1TET C17 19 3.955 3.100 0.117 - 1TET C18 20 3.989 2.960 0.122 - 1TET C19 21 3.812 3.138 0.134 - 1TET N1 22 3.767 3.213 0.011 - 1TET C20 23 3.794 3.220 0.267 - 1TET C21 24 4.066 2.868 0.420 - 1TET C22 25 3.993 2.900 0.536 - 1TET H1 26 3.796 2.640 0.568 - 1TET H2 27 3.915 2.571 0.361 - 1TET H3 28 4.272 2.796 -0.054 - 1TET H4 29 4.500 2.569 -0.222 - 1TET H5 30 4.469 2.698 -0.111 - 1TET H6 31 4.345 2.662 -0.234 - 1TET H7 32 4.270 2.407 0.123 - 1TET H8 33 4.139 2.502 0.327 - 1TET H9 34 4.330 2.979 0.118 - 1TET H10 35 4.278 3.225 0.110 - 1TET H11 36 4.042 3.297 0.115 - 1TET H12 37 3.911 2.882 0.121 - 1TET H13 38 3.750 3.050 0.150 - 1TET H14 39 3.802 3.308 -0.001 - 1TET H15 40 3.815 3.157 0.353 - 1TET H16 41 3.693 3.262 0.269 - 1TET H17 42 3.866 3.301 0.267 - 1TET H18 43 4.147 2.930 0.385 - 1TET H19 44 4.016 2.998 0.579 - 2TET C23 45 3.693 3.160 -0.092 - 2TET O3 46 3.633 3.053 -0.077 - 2TET C24 47 3.668 3.239 -0.215 - 2TET C25 48 3.708 3.375 -0.233 - 2TET C26 49 3.691 3.448 -0.349 - 2TET C27 50 3.619 3.390 -0.455 - 2TET C28 51 3.598 3.465 -0.585 - 2TET C29 52 3.703 3.527 -0.661 - 2TET C30 53 3.660 3.600 -0.774 - 2TET C31 54 3.529 3.609 -0.820 - 2TET O4 55 3.482 3.677 -0.931 - 2TET C32 56 3.571 3.717 -1.038 - 2TET C33 57 3.436 3.545 -0.742 - 2TET C34 58 3.469 3.478 -0.628 - 2TET C35 59 3.848 3.517 -0.630 - 2TET C36 60 3.902 3.395 -0.588 - 2TET C37 61 4.033 3.380 -0.562 - 2TET C38 62 4.122 3.491 -0.569 - 2TET C39 63 4.075 3.616 -0.614 - 2TET C40 64 3.939 3.628 -0.639 - 2TET C41 65 4.165 3.742 -0.643 - 2TET N2 66 4.160 3.823 -0.520 - 2TET C42 67 4.132 3.829 -0.766 - 2TET C43 68 3.571 3.261 -0.444 - 2TET C44 69 3.594 3.186 -0.326 - 2TET H20 70 3.758 3.423 -0.149 - 2TET H21 71 3.722 3.551 -0.339 - 2TET H22 72 3.733 3.656 -0.832 - 2TET H23 73 3.650 3.789 -1.015 - 2TET H24 74 3.511 3.766 -1.116 - 2TET H25 75 3.612 3.629 -1.090 - 2TET H26 76 3.332 3.552 -0.773 - 2TET H27 77 3.386 3.436 -0.572 - 2TET H28 78 3.845 3.303 -0.571 - 2TET H29 79 4.073 3.282 -0.535 - 2TET H30 80 4.227 3.480 -0.543 - 2TET H31 81 3.889 3.719 -0.671 - 2TET H32 82 4.265 3.700 -0.665 - 2TET H33 83 4.087 3.794 -0.456 - 2TET H34 84 4.134 3.757 -0.848 - 2TET H35 85 4.198 3.915 -0.780 - 2TET H36 86 4.035 3.875 -0.747 - 2TET H37 87 3.521 3.217 -0.528 - 2TET H38 88 3.547 3.090 -0.320 - 3TET C45 89 4.268 3.897 -0.471 - 3TET O5 90 4.360 3.917 -0.545 - 3TET C46 91 4.273 3.954 -0.337 - 3TET C47 92 4.174 3.923 -0.242 - 3TET C48 93 4.196 3.965 -0.110 - 3TET C49 94 4.302 4.041 -0.065 - 3TET C50 95 4.327 4.082 0.074 - 3TET C51 96 4.308 3.999 0.189 - 3TET C52 97 4.322 4.056 0.320 - 3TET C53 98 4.363 4.186 0.340 - 3TET O6 99 4.378 4.222 0.473 - 3TET C54 100 4.408 4.359 0.506 - 3TET C55 101 4.391 4.262 0.228 - 3TET C56 102 4.370 4.215 0.100 - 3TET C57 103 4.264 3.856 0.176 - 3TET C58 104 4.344 3.775 0.101 - 3TET C59 105 4.314 3.632 0.097 - 3TET C60 106 4.206 3.571 0.158 - 3TET C61 107 4.119 3.656 0.238 - 3TET C62 108 4.154 3.798 0.245 - 3TET C63 109 4.000 3.605 0.310 - 3TET N3 110 3.887 3.657 0.232 - 3TET C64 111 3.979 3.645 0.460 - 3TET C65 112 4.388 4.083 -0.164 - 3TET C66 113 4.378 4.037 -0.295 - 3TET H39 114 4.090 3.860 -0.268 - 3TET H40 115 4.122 3.929 -0.038 - 3TET H41 116 4.313 3.995 0.409 - 3TET H42 117 4.334 4.430 0.468 - 3TET H43 118 4.506 4.381 0.463 - 3TET H44 119 4.410 4.372 0.615 - 3TET H45 120 4.426 4.364 0.249 - 3TET H46 121 4.376 4.283 0.016 - 3TET H47 122 4.432 3.810 0.048 - 3TET H48 123 4.378 3.568 0.038 - 3TET H49 124 4.185 3.467 0.140 - 3TET H50 125 4.086 3.859 0.304 - 3TET H51 126 4.000 3.496 0.312 - 3TET H52 127 3.855 3.753 0.243 - 3TET H53 128 3.986 3.753 0.472 - 3TET H54 129 4.060 3.601 0.519 - 3TET H55 130 3.885 3.603 0.495 - 3TET H56 131 4.476 4.141 -0.142 - 3TET H57 132 4.450 4.072 -0.367 - 4TET C67 133 3.849 3.595 0.111 - 4TET O7 134 3.890 3.487 0.073 - 4TET C68 135 3.756 3.675 0.025 - 4TET C69 136 3.628 3.625 -0.015 - 4TET C70 137 3.545 3.698 -0.093 - 4TET C71 138 3.590 3.823 -0.142 - 4TET C72 139 3.502 3.904 -0.235 - 4TET C73 140 3.458 4.041 -0.210 - 4TET C74 141 3.385 4.101 -0.312 - 4TET C75 142 3.344 4.031 -0.428 - 4TET O8 143 3.259 4.092 -0.516 - 4TET C76 144 3.295 4.218 -0.567 - 4TET C77 145 3.381 3.898 -0.447 - 4TET C78 146 3.458 3.831 -0.352 - 4TET C79 147 3.494 4.124 -0.081 - 4TET C80 148 3.551 4.252 -0.093 - 4TET C81 149 3.580 4.336 0.020 - 4TET C82 150 3.558 4.279 0.147 - 4TET C83 151 3.502 4.150 0.166 - 4TET C84 152 3.477 4.068 0.049 - 4TET C85 153 3.487 4.098 0.305 - 4TET N4 154 3.584 3.992 0.320 - 4TET C86 155 3.344 4.051 0.324 - 4TET C87 156 3.711 3.874 -0.112 - 4TET C88 157 3.794 3.800 -0.028 - 4TET H58 158 3.606 3.525 0.023 - 4TET H59 159 3.451 3.651 -0.121 - 4TET H60 160 3.346 4.200 -0.288 - 4TET H61 161 3.289 4.212 -0.676 - 4TET H62 162 3.399 4.240 -0.540 - 4TET H63 163 3.225 4.293 -0.527 - 4TET H64 164 3.345 3.843 -0.533 - 4TET H65 165 3.486 3.726 -0.364 - 4TET H66 166 3.573 4.297 -0.189 - 4TET H67 167 3.613 4.438 -0.000 - 4TET H68 168 3.571 4.336 0.239 - 4TET H69 169 3.426 3.972 0.054 - 4TET H70 170 3.504 4.178 0.377 - 4TET H71 171 3.565 3.896 0.289 - 4TET H72 172 3.277 4.137 0.310 - 4TET H73 173 3.331 4.015 0.426 - 4TET H74 174 3.322 3.970 0.253 - 4TET H75 175 3.752 3.965 -0.154 - 4TET H76 176 3.899 3.827 -0.017 - 5CAP C89 177 3.770 3.016 0.882 - 5CAP O9 178 3.862 2.974 0.780 - 5CAP H77 179 3.767 2.943 0.963 - 5CAP H78 180 3.667 3.041 0.854 - 5CAP H79 181 3.821 3.106 0.918 - 6CAP C90 182 3.956 4.151 0.219 - 6CAP C91 183 3.898 4.180 0.356 - 6CAP C92 184 3.907 4.332 0.385 - 6CAP C93 185 3.982 4.109 0.464 - 6CAP O10 186 3.764 4.138 0.372 - 6CAP C94 187 3.717 4.013 0.343 - 6CAP O11 188 3.775 3.909 0.340 - 6CAP H80 189 4.054 4.197 0.201 - 6CAP H81 190 3.892 4.188 0.139 - 6CAP H82 191 3.972 4.044 0.206 - 6CAP H83 192 3.865 4.401 0.312 - 6CAP H84 193 4.010 4.369 0.389 - 6CAP H85 194 3.860 4.361 0.481 - 6CAP H86 195 3.925 4.089 0.555 - 6CAP H87 196 4.014 4.014 0.417 - 6CAP H88 197 4.072 4.167 0.482 - 4.31673 4.31673 4.31673 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72000.0 - 197 - 1TET C1 1 3.859 2.583 -0.188 - 1TET O1 2 3.876 2.645 -0.294 - 1TET C2 3 3.923 2.624 -0.067 - 1TET C3 4 4.019 2.729 -0.072 - 1TET C4 5 4.084 2.763 0.049 - 1TET C5 6 4.057 2.694 0.172 - 1TET C6 7 4.131 2.719 0.299 - 1TET C7 8 4.171 2.847 0.343 - 1TET C8 9 4.238 2.867 0.464 - 1TET C9 10 4.277 2.757 0.551 - 1TET O2 11 4.344 2.790 0.666 - 1TET C10 12 4.412 2.679 0.732 - 1TET C11 13 4.234 2.626 0.502 - 1TET C12 14 4.163 2.608 0.383 - 1TET C13 15 4.127 2.975 0.277 - 1TET C14 16 4.217 3.080 0.251 - 1TET C15 17 4.170 3.203 0.206 - 1TET C16 18 4.038 3.224 0.176 - 1TET C17 19 3.943 3.120 0.188 - 1TET C18 20 3.986 2.996 0.243 - 1TET C19 21 3.796 3.159 0.164 - 1TET N1 22 3.777 3.234 0.036 - 1TET C20 23 3.733 3.247 0.270 - 1TET C21 24 3.961 2.594 0.172 - 1TET C22 25 3.898 2.554 0.056 - 1TET H1 26 4.050 2.778 -0.165 - 1TET H2 27 4.168 2.832 0.044 - 1TET H3 28 4.273 2.966 0.491 - 1TET H4 29 4.420 2.695 0.841 - 1TET H5 30 4.516 2.675 0.699 - 1TET H6 31 4.374 2.579 0.710 - 1TET H7 32 4.262 2.532 0.550 - 1TET H8 33 4.138 2.507 0.351 - 1TET H9 34 4.322 3.055 0.265 - 1TET H10 35 4.246 3.280 0.193 - 1TET H11 36 4.004 3.323 0.150 - 1TET H12 37 3.914 2.918 0.265 - 1TET H13 38 3.741 3.065 0.157 - 1TET H14 39 3.859 3.268 -0.016 - 1TET H15 40 3.627 3.270 0.253 - 1TET H16 41 3.799 3.333 0.284 - 1TET H17 42 3.729 3.189 0.363 - 1TET H18 43 3.929 2.544 0.262 - 1TET H19 44 3.828 2.471 0.064 - 2TET C23 45 3.648 3.251 -0.020 - 2TET O3 46 3.552 3.199 0.027 - 2TET C24 47 3.634 3.330 -0.145 - 2TET C25 48 3.720 3.431 -0.186 - 2TET C26 49 3.696 3.506 -0.304 - 2TET C27 50 3.597 3.467 -0.391 - 2TET C28 51 3.587 3.529 -0.526 - 2TET C29 52 3.693 3.545 -0.623 - 2TET C30 53 3.666 3.603 -0.751 - 2TET C31 54 3.535 3.635 -0.784 - 2TET O4 55 3.513 3.684 -0.909 - 2TET C32 56 3.398 3.641 -0.982 - 2TET C33 57 3.428 3.620 -0.688 - 2TET C34 58 3.454 3.571 -0.560 - 2TET C35 59 3.836 3.509 -0.592 - 2TET C36 60 3.867 3.373 -0.556 - 2TET C37 61 3.999 3.326 -0.540 - 2TET C38 62 4.105 3.418 -0.566 - 2TET C39 63 4.076 3.549 -0.601 - 2TET C40 64 3.942 3.595 -0.610 - 2TET C41 65 4.183 3.646 -0.621 - 2TET N2 66 4.193 3.743 -0.516 - 2TET C42 67 4.160 3.710 -0.763 - 2TET C43 68 3.506 3.374 -0.348 - 2TET C44 69 3.519 3.307 -0.227 - 2TET H20 70 3.802 3.450 -0.118 - 2TET H21 71 3.772 3.578 -0.330 - 2TET H22 72 3.743 3.616 -0.827 - 2TET H23 73 3.309 3.695 -0.947 - 2TET H24 74 3.395 3.532 -0.971 - 2TET H25 75 3.405 3.670 -1.087 - 2TET H26 76 3.325 3.643 -0.710 - 2TET H27 77 3.377 3.576 -0.484 - 2TET H28 78 3.783 3.310 -0.527 - 2TET H29 79 4.020 3.224 -0.507 - 2TET H30 80 4.204 3.378 -0.546 - 2TET H31 81 3.920 3.698 -0.635 - 2TET H32 82 4.278 3.593 -0.628 - 2TET H33 83 4.120 3.746 -0.443 - 2TET H34 84 4.135 3.633 -0.836 - 2TET H35 85 4.238 3.777 -0.801 - 2TET H36 86 4.079 3.784 -0.760 - 2TET H37 87 3.419 3.350 -0.407 - 2TET H38 88 3.444 3.233 -0.201 - 3TET C45 89 4.310 3.806 -0.485 - 3TET O5 90 4.403 3.798 -0.562 - 3TET C46 91 4.315 3.894 -0.368 - 3TET C47 92 4.210 3.892 -0.277 - 3TET C48 93 4.211 3.970 -0.157 - 3TET C49 94 4.326 4.049 -0.126 - 3TET C50 95 4.340 4.131 0.003 - 3TET C51 96 4.337 4.071 0.132 - 3TET C52 97 4.366 4.153 0.245 - 3TET C53 98 4.398 4.285 0.231 - 3TET O6 99 4.442 4.369 0.336 - 3TET C54 100 4.449 4.329 0.474 - 3TET C55 101 4.391 4.344 0.107 - 3TET C56 102 4.368 4.268 -0.010 - 3TET C57 103 4.309 3.929 0.145 - 3TET C58 104 4.397 3.836 0.089 - 3TET C59 105 4.382 3.697 0.106 - 3TET C60 106 4.271 3.654 0.181 - 3TET C61 107 4.179 3.744 0.232 - 3TET C62 108 4.197 3.878 0.217 - 3TET C63 109 4.061 3.682 0.305 - 3TET N3 110 3.944 3.737 0.240 - 3TET C64 111 4.059 3.722 0.455 - 3TET C65 112 4.434 4.046 -0.216 - 3TET C66 113 4.430 3.971 -0.333 - 3TET H39 114 4.118 3.834 -0.277 - 3TET H40 115 4.121 3.955 -0.099 - 3TET H41 116 4.377 4.107 0.343 - 3TET H42 117 4.467 4.418 0.536 - 3TET H43 118 4.534 4.262 0.490 - 3TET H44 119 4.353 4.283 0.497 - 3TET H45 120 4.407 4.451 0.098 - 3TET H46 121 4.368 4.319 -0.105 - 3TET H47 122 4.479 3.871 0.028 - 3TET H48 123 4.457 3.628 0.068 - 3TET H49 124 4.259 3.548 0.201 - 3TET H50 125 4.125 3.948 0.260 - 3TET H51 126 4.060 3.573 0.298 - 3TET H52 127 3.912 3.831 0.261 - 3TET H53 128 4.086 3.828 0.463 - 3TET H54 129 4.132 3.668 0.514 - 3TET H55 130 3.959 3.710 0.497 - 3TET H56 131 4.526 4.100 -0.192 - 3TET H57 132 4.517 3.971 -0.398 - 4TET C67 133 3.863 3.663 0.151 - 4TET O7 134 3.886 3.545 0.139 - 4TET C68 135 3.767 3.731 0.061 - 4TET C69 136 3.649 3.667 0.026 - 4TET C70 137 3.547 3.732 -0.043 - 4TET C71 138 3.565 3.865 -0.082 - 4TET C72 139 3.461 3.933 -0.168 - 4TET C73 140 3.415 4.068 -0.162 - 4TET C74 141 3.323 4.109 -0.259 - 4TET C75 142 3.275 4.021 -0.363 - 4TET O8 143 3.183 4.072 -0.447 - 4TET C76 144 3.074 3.985 -0.479 - 4TET C77 145 3.319 3.889 -0.368 - 4TET C78 146 3.411 3.851 -0.276 - 4TET C79 147 3.463 4.157 -0.057 - 4TET C80 148 3.483 4.289 -0.092 - 4TET C81 149 3.537 4.375 -0.000 - 4TET C82 150 3.549 4.331 0.135 - 4TET C83 151 3.525 4.203 0.175 - 4TET C84 152 3.478 4.113 0.077 - 4TET C85 153 3.559 4.168 0.316 - 4TET N4 154 3.657 4.061 0.311 - 4TET C86 155 3.432 4.107 0.382 - 4TET C87 156 3.688 3.930 -0.050 - 4TET C88 157 3.786 3.866 0.025 - 4TET H58 158 3.624 3.563 0.050 - 4TET H59 159 3.453 3.685 -0.067 - 4TET H60 160 3.292 4.212 -0.266 - 4TET H61 161 3.029 3.951 -0.386 - 4TET H62 162 3.108 3.901 -0.540 - 4TET H63 163 3.004 4.039 -0.545 - 4TET H64 164 3.292 3.822 -0.450 - 4TET H65 165 3.455 3.751 -0.287 - 4TET H66 166 3.467 4.335 -0.189 - 4TET H67 167 3.560 4.479 -0.027 - 4TET H68 168 3.595 4.391 0.214 - 4TET H69 169 3.458 4.010 0.102 - 4TET H70 170 3.590 4.257 0.371 - 4TET H71 171 3.654 4.002 0.228 - 4TET H72 172 3.454 4.063 0.479 - 4TET H73 173 3.384 4.037 0.314 - 4TET H74 174 3.356 4.184 0.396 - 4TET H75 175 3.714 4.026 -0.090 - 4TET H76 176 3.884 3.914 0.032 - 5CAP C89 177 3.704 2.429 -0.294 - 5CAP O9 178 3.761 2.484 -0.172 - 5CAP H77 179 3.638 2.495 -0.350 - 5CAP H78 180 3.641 2.340 -0.279 - 5CAP H79 181 3.788 2.402 -0.357 - 6CAP C90 182 4.025 4.255 0.331 - 6CAP C91 183 3.945 4.230 0.457 - 6CAP C92 184 3.944 4.364 0.535 - 6CAP C93 185 4.027 4.132 0.542 - 6CAP O10 186 3.813 4.178 0.439 - 6CAP C94 187 3.784 4.078 0.356 - 6CAP O11 188 3.863 3.999 0.308 - 6CAP H80 189 3.966 4.309 0.254 - 6CAP H81 190 4.047 4.156 0.290 - 6CAP H82 191 4.110 4.319 0.352 - 6CAP H83 192 3.885 4.437 0.478 - 6CAP H84 193 4.049 4.391 0.545 - 6CAP H85 194 3.907 4.360 0.638 - 6CAP H86 195 4.044 4.038 0.489 - 6CAP H87 196 4.127 4.169 0.567 - 6CAP H88 197 3.974 4.105 0.634 - 4.34564 4.34564 4.34564 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92000.0 - 197 - 1TET C1 1 4.483 3.307 0.496 - 1TET O1 2 4.593 3.304 0.549 - 1TET C2 3 4.414 3.182 0.459 - 1TET C3 4 4.274 3.170 0.438 - 1TET C4 5 4.212 3.051 0.397 - 1TET C5 6 4.290 2.940 0.375 - 1TET C6 7 4.225 2.814 0.331 - 1TET C7 8 4.137 2.811 0.221 - 1TET C8 9 4.092 2.682 0.179 - 1TET C9 10 4.127 2.561 0.241 - 1TET O2 11 4.083 2.444 0.190 - 1TET C10 12 4.094 2.323 0.269 - 1TET C11 13 4.208 2.569 0.357 - 1TET C12 14 4.262 2.694 0.394 - 1TET C13 15 4.106 2.926 0.135 - 1TET C14 16 4.199 3.011 0.076 - 1TET C15 17 4.152 3.113 -0.005 - 1TET C16 18 4.020 3.134 -0.028 - 1TET C17 19 3.925 3.052 0.033 - 1TET C18 20 3.965 2.945 0.112 - 1TET C19 21 3.774 3.068 0.027 - 1TET N1 22 3.739 3.159 -0.088 - 1TET C20 23 3.720 3.118 0.160 - 1TET C21 24 4.429 2.944 0.397 - 1TET C22 25 4.485 3.068 0.436 - 1TET H1 26 4.210 3.254 0.459 - 1TET H2 27 4.104 3.056 0.396 - 1TET H3 28 4.028 2.671 0.093 - 1TET H4 29 4.034 2.243 0.223 - 1TET H5 30 4.059 2.333 0.372 - 1TET H6 31 4.199 2.292 0.271 - 1TET H7 32 4.250 2.481 0.402 - 1TET H8 33 4.325 2.686 0.482 - 1TET H9 34 4.306 2.992 0.082 - 1TET H10 35 4.222 3.184 -0.048 - 1TET H11 36 3.988 3.221 -0.086 - 1TET H12 37 3.892 2.873 0.147 - 1TET H13 38 3.720 2.975 0.010 - 1TET H14 39 3.738 3.260 -0.070 - 1TET H15 40 3.611 3.131 0.148 - 1TET H16 41 3.756 3.221 0.169 - 1TET H17 42 3.734 3.046 0.241 - 1TET H18 43 4.486 2.854 0.377 - 1TET H19 44 4.592 3.064 0.450 - 2TET C23 45 3.650 3.126 -0.188 - 2TET O3 46 3.589 3.020 -0.192 - 2TET C24 47 3.625 3.234 -0.288 - 2TET C25 48 3.696 3.354 -0.289 - 2TET C26 49 3.671 3.456 -0.383 - 2TET C27 50 3.575 3.429 -0.490 - 2TET C28 51 3.553 3.529 -0.599 - 2TET C29 52 3.649 3.605 -0.665 - 2TET C30 53 3.612 3.702 -0.760 - 2TET C31 54 3.484 3.715 -0.810 - 2TET O4 55 3.474 3.802 -0.912 - 2TET C32 56 3.366 3.791 -1.003 - 2TET C33 57 3.381 3.635 -0.749 - 2TET C34 58 3.415 3.547 -0.642 - 2TET C35 59 3.795 3.600 -0.643 - 2TET C36 60 3.868 3.481 -0.660 - 2TET C37 61 4.006 3.479 -0.642 - 2TET C38 62 4.074 3.596 -0.617 - 2TET C39 63 4.005 3.720 -0.605 - 2TET C40 64 3.871 3.715 -0.607 - 2TET C41 65 4.082 3.853 -0.571 - 2TET N2 66 4.095 3.858 -0.427 - 2TET C42 67 4.013 3.990 -0.607 - 2TET C43 68 3.506 3.308 -0.492 - 2TET C44 69 3.526 3.215 -0.385 - 2TET H20 70 3.776 3.375 -0.218 - 2TET H21 71 3.728 3.548 -0.370 - 2TET H22 72 3.693 3.758 -0.806 - 2TET H23 73 3.386 3.849 -1.095 - 2TET H24 74 3.272 3.828 -0.962 - 2TET H25 75 3.372 3.689 -1.042 - 2TET H26 76 3.278 3.637 -0.784 - 2TET H27 77 3.339 3.485 -0.595 - 2TET H28 78 3.825 3.386 -0.692 - 2TET H29 79 4.056 3.384 -0.652 - 2TET H30 80 4.182 3.590 -0.612 - 2TET H31 81 3.814 3.805 -0.587 - 2TET H32 82 4.179 3.859 -0.621 - 2TET H33 83 4.022 3.896 -0.366 - 2TET H34 84 3.915 4.000 -0.557 - 2TET H35 85 3.997 3.995 -0.715 - 2TET H36 86 4.071 4.076 -0.573 - 2TET H37 87 3.434 3.281 -0.569 - 2TET H38 88 3.471 3.122 -0.384 - 3TET C45 89 4.213 3.851 -0.360 - 3TET O5 90 4.316 3.832 -0.418 - 3TET C46 91 4.225 3.877 -0.217 - 3TET C47 92 4.121 3.838 -0.128 - 3TET C48 93 4.135 3.845 0.011 - 3TET C49 94 4.249 3.895 0.067 - 3TET C50 95 4.267 3.915 0.216 - 3TET C51 96 4.240 3.820 0.312 - 3TET C52 97 4.238 3.855 0.444 - 3TET C53 98 4.266 3.980 0.494 - 3TET O6 99 4.247 3.991 0.628 - 3TET C54 100 4.294 4.108 0.687 - 3TET C55 101 4.301 4.074 0.397 - 3TET C56 102 4.299 4.042 0.266 - 3TET C57 103 4.180 3.695 0.278 - 3TET C58 104 4.264 3.592 0.228 - 3TET C59 105 4.204 3.469 0.201 - 3TET C60 106 4.067 3.446 0.218 - 3TET C61 107 3.987 3.542 0.263 - 3TET C62 108 4.043 3.668 0.293 - 3TET C63 109 3.841 3.517 0.279 - 3TET N3 110 3.773 3.590 0.175 - 3TET C64 111 3.789 3.557 0.417 - 3TET C65 112 4.349 3.941 -0.016 - 3TET C66 113 4.343 3.927 -0.154 - 3TET H39 114 4.023 3.811 -0.166 - 3TET H40 115 4.054 3.810 0.074 - 3TET H41 116 4.220 3.777 0.518 - 3TET H42 117 4.394 4.134 0.650 - 3TET H43 118 4.304 4.106 0.796 - 3TET H44 119 4.231 4.194 0.662 - 3TET H45 120 4.331 4.172 0.435 - 3TET H46 121 4.331 4.122 0.198 - 3TET H47 122 4.367 3.614 0.207 - 3TET H48 123 4.270 3.397 0.152 - 3TET H49 124 4.032 3.345 0.199 - 3TET H50 125 3.979 3.743 0.341 - 3TET H51 126 3.823 3.410 0.271 - 3TET H52 127 3.777 3.692 0.183 - 3TET H53 128 3.686 3.520 0.428 - 3TET H54 129 3.793 3.665 0.435 - 3TET H55 130 3.846 3.510 0.498 - 3TET H56 131 4.440 3.988 0.021 - 3TET H57 132 4.427 3.956 -0.215 - 4TET C67 133 3.730 3.545 0.058 - 4TET O7 134 3.719 3.428 0.026 - 4TET C68 135 3.697 3.647 -0.043 - 4TET C69 136 3.590 3.631 -0.129 - 4TET C70 137 3.561 3.731 -0.219 - 4TET C71 138 3.629 3.854 -0.221 - 4TET C72 139 3.602 3.960 -0.321 - 4TET C73 140 3.575 4.096 -0.295 - 4TET C74 141 3.545 4.179 -0.405 - 4TET C75 142 3.530 4.136 -0.530 - 4TET O8 143 3.495 4.234 -0.620 - 4TET C76 144 3.490 4.201 -0.757 - 4TET C77 145 3.558 3.997 -0.556 - 4TET C78 146 3.599 3.917 -0.452 - 4TET C79 147 3.577 4.148 -0.154 - 4TET C80 148 3.630 4.273 -0.132 - 4TET C81 149 3.621 4.321 -0.003 - 4TET C82 150 3.574 4.252 0.101 - 4TET C83 151 3.512 4.129 0.081 - 4TET C84 152 3.509 4.079 -0.046 - 4TET C85 153 3.451 4.055 0.201 - 4TET N4 154 3.542 3.942 0.246 - 4TET C86 155 3.308 4.001 0.179 - 4TET C87 156 3.738 3.869 -0.134 - 4TET C88 157 3.763 3.772 -0.039 - 4TET H58 158 3.530 3.541 -0.134 - 4TET H59 159 3.482 3.709 -0.290 - 4TET H60 160 3.535 4.285 -0.385 - 4TET H61 161 3.574 4.134 -0.777 - 4TET H62 162 3.505 4.290 -0.818 - 4TET H63 163 3.394 4.153 -0.777 - 4TET H64 164 3.542 3.952 -0.653 - 4TET H65 165 3.622 3.812 -0.471 - 4TET H66 166 3.670 4.324 -0.219 - 4TET H67 167 3.662 4.420 0.013 - 4TET H68 168 3.584 4.292 0.202 - 4TET H69 169 3.453 3.988 -0.063 - 4TET H70 170 3.442 4.130 0.280 - 4TET H71 171 3.545 3.862 0.183 - 4TET H72 172 3.264 3.983 0.276 - 4TET H73 173 3.318 3.908 0.122 - 4TET H74 174 3.257 4.081 0.124 - 4TET H75 175 3.792 3.963 -0.132 - 4TET H76 176 3.845 3.790 0.031 - 5CAP C89 177 4.488 3.539 0.484 - 5CAP O9 178 4.414 3.424 0.470 - 5CAP H77 179 4.432 3.628 0.451 - 5CAP H78 180 4.584 3.539 0.429 - 5CAP H79 181 4.507 3.558 0.590 - 6CAP C90 182 3.879 3.988 0.517 - 6CAP C91 183 3.845 4.084 0.407 - 6CAP C92 184 3.941 4.063 0.286 - 6CAP C93 185 3.859 4.226 0.457 - 6CAP O10 186 3.706 4.070 0.371 - 6CAP C94 187 3.669 3.969 0.293 - 6CAP O11 188 3.739 3.875 0.256 - 6CAP H80 189 3.983 4.008 0.547 - 6CAP H81 190 3.872 3.886 0.480 - 6CAP H82 191 3.811 4.009 0.601 - 6CAP H83 192 4.036 4.115 0.308 - 6CAP H84 193 3.897 4.124 0.206 - 6CAP H85 194 3.963 3.958 0.267 - 6CAP H86 195 3.825 4.301 0.385 - 6CAP H87 196 3.799 4.235 0.548 - 6CAP H88 197 3.965 4.235 0.478 - 4.33180 4.33180 4.33180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106000.0 - 197 - 1TET C1 1 4.319 2.648 -0.209 - 1TET O1 2 4.422 2.585 -0.208 - 1TET C2 3 4.292 2.733 -0.091 - 1TET C3 4 4.368 2.736 0.027 - 1TET C4 5 4.348 2.832 0.129 - 1TET C5 6 4.254 2.935 0.122 - 1TET C6 7 4.244 3.038 0.220 - 1TET C7 8 4.121 3.071 0.288 - 1TET C8 9 4.128 3.156 0.399 - 1TET C9 10 4.247 3.228 0.432 - 1TET O2 11 4.256 3.310 0.539 - 1TET C10 12 4.157 3.306 0.641 - 1TET C11 13 4.357 3.208 0.351 - 1TET C12 14 4.366 3.116 0.249 - 1TET C13 15 3.983 3.011 0.264 - 1TET C14 16 3.955 2.872 0.254 - 1TET C15 17 3.823 2.826 0.243 - 1TET C16 18 3.716 2.915 0.237 - 1TET C17 19 3.735 3.052 0.259 - 1TET C18 20 3.872 3.098 0.266 - 1TET C19 21 3.614 3.145 0.257 - 1TET N1 22 3.608 3.216 0.136 - 1TET C20 23 3.618 3.249 0.374 - 1TET C21 24 4.183 2.937 0.007 - 1TET C22 25 4.200 2.841 -0.098 - 1TET H1 26 4.434 2.651 0.041 - 1TET H2 27 4.403 2.814 0.220 - 1TET H3 28 4.036 3.165 0.456 - 1TET H4 29 4.062 3.350 0.613 - 1TET H5 30 4.200 3.357 0.727 - 1TET H6 31 4.150 3.200 0.668 - 1TET H7 32 4.449 3.263 0.366 - 1TET H8 33 4.458 3.108 0.193 - 1TET H9 34 4.033 2.800 0.237 - 1TET H10 35 3.800 2.720 0.227 - 1TET H11 36 3.615 2.880 0.216 - 1TET H12 37 3.885 3.206 0.266 - 1TET H13 38 3.524 3.085 0.274 - 1TET H14 39 3.661 3.302 0.128 - 1TET H15 40 3.714 3.300 0.374 - 1TET H16 41 3.612 3.196 0.468 - 1TET H17 42 3.538 3.323 0.363 - 1TET H18 43 4.113 3.019 -0.010 - 1TET H19 44 4.133 2.854 -0.182 - 2TET C23 45 3.534 3.178 0.024 - 2TET O3 46 3.468 3.077 0.043 - 2TET C24 47 3.539 3.254 -0.101 - 2TET C25 48 3.635 3.347 -0.133 - 2TET C26 49 3.629 3.424 -0.255 - 2TET C27 50 3.531 3.405 -0.346 - 2TET C28 51 3.523 3.500 -0.460 - 2TET C29 52 3.629 3.517 -0.554 - 2TET C30 53 3.611 3.589 -0.668 - 2TET C31 54 3.487 3.646 -0.693 - 2TET O4 55 3.459 3.732 -0.793 - 2TET C32 56 3.547 3.735 -0.903 - 2TET C33 57 3.379 3.641 -0.596 - 2TET C34 58 3.404 3.568 -0.481 - 2TET C35 59 3.763 3.453 -0.535 - 2TET C36 60 3.781 3.315 -0.525 - 2TET C37 61 3.912 3.259 -0.533 - 2TET C38 62 4.026 3.342 -0.537 - 2TET C39 63 4.014 3.478 -0.549 - 2TET C40 64 3.884 3.534 -0.543 - 2TET C41 65 4.140 3.564 -0.566 - 2TET N2 66 4.147 3.650 -0.445 - 2TET C42 67 4.144 3.647 -0.698 - 2TET C43 68 3.431 3.316 -0.312 - 2TET C44 69 3.437 3.233 -0.193 - 2TET H20 70 3.720 3.356 -0.066 - 2TET H21 71 3.704 3.501 -0.269 - 2TET H22 72 3.688 3.594 -0.745 - 2TET H23 73 3.499 3.793 -0.983 - 2TET H24 74 3.574 3.635 -0.942 - 2TET H25 75 3.633 3.795 -0.874 - 2TET H26 76 3.288 3.699 -0.607 - 2TET H27 77 3.323 3.547 -0.412 - 2TET H28 78 3.695 3.250 -0.514 - 2TET H29 79 3.914 3.150 -0.530 - 2TET H30 80 4.121 3.290 -0.547 - 2TET H31 81 3.876 3.641 -0.555 - 2TET H32 82 4.225 3.495 -0.561 - 2TET H33 83 4.068 3.650 -0.381 - 2TET H34 84 4.051 3.702 -0.719 - 2TET H35 85 4.162 3.572 -0.776 - 2TET H36 86 4.222 3.723 -0.708 - 2TET H37 87 3.342 3.298 -0.372 - 2TET H38 88 3.358 3.165 -0.162 - 3TET C45 89 4.259 3.727 -0.408 - 3TET O5 90 4.352 3.713 -0.479 - 3TET C46 91 4.274 3.792 -0.272 - 3TET C47 92 4.391 3.858 -0.249 - 3TET C48 93 4.406 3.919 -0.126 - 3TET C49 94 4.308 3.917 -0.026 - 3TET C50 95 4.326 3.982 0.100 - 3TET C51 96 4.297 3.914 0.221 - 3TET C52 97 4.300 3.990 0.341 - 3TET C53 98 4.345 4.126 0.346 - 3TET O6 99 4.365 4.202 0.456 - 3TET C54 100 4.368 4.138 0.588 - 3TET C55 101 4.373 4.189 0.223 - 3TET C56 102 4.366 4.119 0.102 - 3TET C57 103 4.260 3.775 0.229 - 3TET C58 104 4.339 3.674 0.163 - 3TET C59 105 4.303 3.540 0.167 - 3TET C60 106 4.176 3.509 0.214 - 3TET C61 107 4.096 3.608 0.273 - 3TET C62 108 4.139 3.741 0.281 - 3TET C63 109 3.959 3.567 0.336 - 3TET N3 110 3.860 3.642 0.260 - 3TET C64 111 3.939 3.617 0.478 - 3TET C65 112 4.186 3.851 -0.053 - 3TET C66 113 4.167 3.791 -0.177 - 3TET H39 114 4.474 3.854 -0.318 - 3TET H40 115 4.503 3.963 -0.109 - 3TET H41 116 4.283 3.938 0.435 - 3TET H42 117 4.367 4.210 0.671 - 3TET H43 118 4.444 4.060 0.599 - 3TET H44 119 4.278 4.079 0.606 - 3TET H45 120 4.373 4.297 0.219 - 3TET H46 121 4.383 4.174 0.009 - 3TET H47 122 4.435 3.702 0.121 - 3TET H48 123 4.371 3.470 0.120 - 3TET H49 124 4.135 3.409 0.210 - 3TET H50 125 4.070 3.814 0.323 - 3TET H51 126 3.947 3.459 0.323 - 3TET H52 127 3.856 3.743 0.268 - 3TET H53 128 4.026 3.598 0.540 - 3TET H54 129 3.856 3.574 0.533 - 3TET H55 130 3.924 3.726 0.474 - 3TET H56 131 4.105 3.858 0.019 - 3TET H57 132 4.068 3.749 -0.185 - 4TET C67 133 3.788 3.606 0.152 - 4TET O7 134 3.779 3.486 0.135 - 4TET C68 135 3.726 3.700 0.052 - 4TET C69 136 3.608 3.667 -0.013 - 4TET C70 137 3.564 3.744 -0.116 - 4TET C71 138 3.635 3.859 -0.150 - 4TET C72 139 3.575 3.950 -0.260 - 4TET C73 140 3.553 4.087 -0.254 - 4TET C74 141 3.513 4.160 -0.369 - 4TET C75 142 3.471 4.089 -0.486 - 4TET O8 143 3.429 4.161 -0.592 - 4TET C76 144 3.394 4.096 -0.717 - 4TET C77 145 3.484 3.956 -0.488 - 4TET C78 146 3.532 3.886 -0.377 - 4TET C79 147 3.591 4.164 -0.141 - 4TET C80 148 3.663 4.283 -0.142 - 4TET C81 149 3.688 4.354 -0.023 - 4TET C82 150 3.634 4.305 0.094 - 4TET C83 151 3.555 4.188 0.097 - 4TET C84 152 3.536 4.116 -0.020 - 4TET C85 153 3.504 4.139 0.230 - 4TET N4 154 3.591 4.032 0.262 - 4TET C86 155 3.361 4.100 0.229 - 4TET C87 156 3.750 3.899 -0.080 - 4TET C88 157 3.789 3.821 0.027 - 4TET H58 158 3.546 3.580 0.010 - 4TET H59 159 3.476 3.708 -0.167 - 4TET H60 160 3.512 4.268 -0.370 - 4TET H61 161 3.365 4.176 -0.784 - 4TET H62 162 3.310 4.027 -0.706 - 4TET H63 163 3.484 4.044 -0.752 - 4TET H64 164 3.456 3.894 -0.573 - 4TET H65 165 3.554 3.780 -0.383 - 4TET H66 166 3.707 4.318 -0.236 - 4TET H67 167 3.751 4.443 -0.031 - 4TET H68 168 3.653 4.361 0.185 - 4TET H69 169 3.466 4.034 -0.019 - 4TET H70 170 3.511 4.222 0.300 - 4TET H71 171 3.589 3.959 0.190 - 4TET H72 172 3.330 4.082 0.333 - 4TET H73 173 3.347 4.010 0.170 - 4TET H74 174 3.299 4.175 0.180 - 4TET H75 175 3.805 3.986 -0.114 - 4TET H76 176 3.878 3.852 0.080 - 5CAP C89 177 4.247 2.564 -0.421 - 5CAP O9 178 4.230 2.667 -0.316 - 5CAP H77 179 4.351 2.564 -0.455 - 5CAP H78 180 4.179 2.581 -0.504 - 5CAP H79 181 4.229 2.465 -0.378 - 6CAP C90 182 3.956 4.137 0.531 - 6CAP C91 183 3.884 4.201 0.407 - 6CAP C92 184 3.974 4.189 0.285 - 6CAP C93 185 3.875 4.356 0.437 - 6CAP O10 186 3.746 4.153 0.395 - 6CAP C94 187 3.718 4.042 0.321 - 6CAP O11 188 3.786 3.942 0.323 - 6CAP H80 189 3.895 4.144 0.622 - 6CAP H81 190 4.045 4.193 0.558 - 6CAP H82 191 3.970 4.029 0.520 - 6CAP H83 192 4.065 4.248 0.301 - 6CAP H84 193 3.914 4.213 0.196 - 6CAP H85 194 4.011 4.087 0.274 - 6CAP H86 195 3.967 4.409 0.413 - 6CAP H87 196 3.796 4.404 0.378 - 6CAP H88 197 3.843 4.374 0.540 - 4.33409 4.33409 4.33409 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110000.0 - 197 - 1TET C1 1 4.364 2.581 0.610 - 1TET O1 2 4.482 2.563 0.579 - 1TET C2 3 4.261 2.583 0.500 - 1TET C3 4 4.143 2.656 0.517 - 1TET C4 5 4.049 2.653 0.412 - 1TET C5 6 4.067 2.562 0.304 - 1TET C6 7 3.968 2.565 0.195 - 1TET C7 8 3.908 2.678 0.130 - 1TET C8 9 3.802 2.656 0.042 - 1TET C9 10 3.763 2.528 0.003 - 1TET O2 11 3.677 2.501 -0.105 - 1TET C10 12 3.549 2.559 -0.077 - 1TET C11 13 3.824 2.420 0.059 - 1TET C12 14 3.930 2.443 0.146 - 1TET C13 15 3.964 2.812 0.150 - 1TET C14 16 4.101 2.826 0.120 - 1TET C15 17 4.158 2.952 0.117 - 1TET C16 18 4.075 3.066 0.130 - 1TET C17 19 3.936 3.053 0.161 - 1TET C18 20 3.884 2.927 0.180 - 1TET C19 21 3.841 3.179 0.163 - 1TET N1 22 3.837 3.244 0.035 - 1TET C20 23 3.881 3.274 0.280 - 1TET C21 24 4.183 2.480 0.300 - 1TET C22 25 4.280 2.491 0.403 - 1TET H1 26 4.112 2.708 0.607 - 1TET H2 27 3.958 2.712 0.406 - 1TET H3 28 3.761 2.743 -0.009 - 1TET H4 29 3.490 2.550 -0.169 - 1TET H5 30 3.564 2.666 -0.056 - 1TET H6 31 3.502 2.510 0.009 - 1TET H7 32 3.803 2.319 0.027 - 1TET H8 33 3.971 2.357 0.199 - 1TET H9 34 4.157 2.736 0.101 - 1TET H10 35 4.265 2.961 0.105 - 1TET H11 36 4.129 3.157 0.110 - 1TET H12 37 3.778 2.909 0.194 - 1TET H13 38 3.741 3.137 0.179 - 1TET H14 39 3.898 3.323 0.018 - 1TET H15 40 3.970 3.336 0.264 - 1TET H16 41 3.893 3.215 0.370 - 1TET H17 42 3.794 3.340 0.294 - 1TET H18 43 4.193 2.410 0.217 - 1TET H19 44 4.370 2.432 0.398 - 2TET C23 45 3.761 3.198 -0.069 - 2TET O3 46 3.703 3.087 -0.064 - 2TET C24 47 3.746 3.286 -0.195 - 2TET C25 48 3.797 3.418 -0.198 - 2TET C26 49 3.789 3.490 -0.315 - 2TET C27 50 3.733 3.438 -0.437 - 2TET C28 51 3.710 3.518 -0.560 - 2TET C29 52 3.814 3.574 -0.633 - 2TET C30 53 3.780 3.652 -0.744 - 2TET C31 54 3.651 3.681 -0.780 - 2TET O4 55 3.623 3.752 -0.892 - 2TET C32 56 3.674 3.708 -1.018 - 2TET C33 57 3.549 3.623 -0.701 - 2TET C34 58 3.574 3.541 -0.597 - 2TET C35 59 3.960 3.555 -0.607 - 2TET C36 60 4.012 3.429 -0.579 - 2TET C37 61 4.145 3.408 -0.541 - 2TET C38 62 4.233 3.518 -0.542 - 2TET C39 63 4.185 3.647 -0.571 - 2TET C40 64 4.047 3.669 -0.602 - 2TET C41 65 4.284 3.759 -0.574 - 2TET N2 66 4.279 3.826 -0.443 - 2TET C42 67 4.244 3.862 -0.679 - 2TET C43 68 3.693 3.302 -0.434 - 2TET C44 69 3.695 3.228 -0.313 - 2TET H20 70 3.834 3.469 -0.110 - 2TET H21 71 3.821 3.594 -0.322 - 2TET H22 72 3.864 3.701 -0.793 - 2TET H23 73 3.598 3.649 -1.070 - 2TET H24 74 3.761 3.642 -1.010 - 2TET H25 75 3.699 3.797 -1.076 - 2TET H26 76 3.445 3.644 -0.725 - 2TET H27 77 3.495 3.503 -0.532 - 2TET H28 78 3.941 3.348 -0.578 - 2TET H29 79 4.170 3.306 -0.512 - 2TET H30 80 4.334 3.502 -0.506 - 2TET H31 81 4.010 3.769 -0.623 - 2TET H32 82 4.382 3.725 -0.606 - 2TET H33 83 4.191 3.832 -0.392 - 2TET H34 84 4.323 3.937 -0.688 - 2TET H35 85 4.153 3.918 -0.655 - 2TET H36 86 4.234 3.810 -0.775 - 2TET H37 87 3.660 3.270 -0.532 - 2TET H38 88 3.648 3.130 -0.315 - 3TET C45 89 4.379 3.910 -0.400 - 3TET O5 90 4.480 3.921 -0.466 - 3TET C46 91 4.360 3.998 -0.287 - 3TET C47 92 4.233 4.010 -0.217 - 3TET C48 93 4.224 4.079 -0.095 - 3TET C49 94 4.330 4.145 -0.044 - 3TET C50 95 4.312 4.214 0.085 - 3TET C51 96 4.278 4.147 0.209 - 3TET C52 97 4.246 4.226 0.323 - 3TET C53 98 4.251 4.367 0.313 - 3TET O6 99 4.233 4.433 0.432 - 3TET C54 100 4.232 4.578 0.427 - 3TET C55 101 4.293 4.429 0.193 - 3TET C56 102 4.324 4.353 0.085 - 3TET C57 103 4.280 4.000 0.215 - 3TET C58 104 4.392 3.920 0.188 - 3TET C59 105 4.395 3.782 0.187 - 3TET C60 106 4.281 3.718 0.236 - 3TET C61 107 4.162 3.790 0.267 - 3TET C62 108 4.158 3.929 0.244 - 3TET C63 109 4.042 3.713 0.309 - 3TET N3 110 3.929 3.751 0.225 - 3TET C64 111 4.006 3.729 0.454 - 3TET C65 112 4.455 4.145 -0.111 - 3TET C66 113 4.467 4.067 -0.229 - 3TET H39 114 4.141 3.966 -0.255 - 3TET H40 115 4.127 4.083 -0.045 - 3TET H41 116 4.232 4.172 0.416 - 3TET H42 117 4.141 4.614 0.379 - 3TET H43 118 4.312 4.617 0.365 - 3TET H44 119 4.242 4.631 0.522 - 3TET H45 120 4.313 4.534 0.176 - 3TET H46 121 4.348 4.409 -0.005 - 3TET H47 122 4.479 3.977 0.158 - 3TET H48 123 4.483 3.722 0.164 - 3TET H49 124 4.279 3.609 0.243 - 3TET H50 125 4.064 3.978 0.265 - 3TET H51 126 4.066 3.606 0.302 - 3TET H52 127 3.885 3.842 0.235 - 3TET H53 128 4.080 3.686 0.522 - 3TET H54 129 3.911 3.679 0.475 - 3TET H55 130 3.990 3.834 0.479 - 3TET H56 131 4.543 4.204 -0.085 - 3TET H57 132 4.564 4.059 -0.278 - 4TET C67 133 3.888 3.672 0.121 - 4TET O7 134 3.950 3.569 0.102 - 4TET C68 135 3.783 3.719 0.033 - 4TET C69 136 3.674 3.632 0.006 - 4TET C70 137 3.573 3.675 -0.081 - 4TET C71 138 3.574 3.801 -0.141 - 4TET C72 139 3.468 3.846 -0.235 - 4TET C73 140 3.402 3.965 -0.230 - 4TET C74 141 3.317 4.000 -0.333 - 4TET C75 142 3.278 3.908 -0.432 - 4TET O8 143 3.180 3.944 -0.519 - 4TET C76 144 3.124 3.853 -0.614 - 4TET C77 145 3.343 3.782 -0.436 - 4TET C78 146 3.432 3.753 -0.337 - 4TET C79 147 3.426 4.073 -0.130 - 4TET C80 148 3.462 4.200 -0.171 - 4TET C81 149 3.475 4.299 -0.068 - 4TET C82 150 3.477 4.266 0.065 - 4TET C83 151 3.454 4.135 0.108 - 4TET C84 152 3.428 4.041 0.009 - 4TET C85 153 3.443 4.098 0.252 - 4TET N4 154 3.565 4.026 0.278 - 4TET C86 155 3.313 4.032 0.281 - 4TET C87 156 3.679 3.890 -0.106 - 4TET C88 157 3.784 3.849 -0.023 - 4TET H58 158 3.667 3.530 0.042 - 4TET H59 159 3.499 3.599 -0.102 - 4TET H60 160 3.267 4.096 -0.327 - 4TET H61 161 3.063 3.904 -0.689 - 4TET H62 162 3.055 3.785 -0.561 - 4TET H63 163 3.199 3.792 -0.666 - 4TET H64 164 3.327 3.707 -0.512 - 4TET H65 165 3.482 3.658 -0.348 - 4TET H66 166 3.468 4.230 -0.275 - 4TET H67 167 3.501 4.399 -0.102 - 4TET H68 168 3.479 4.350 0.133 - 4TET H69 169 3.412 3.939 0.045 - 4TET H70 170 3.445 4.192 0.308 - 4TET H71 171 3.567 3.931 0.242 - 4TET H72 172 3.315 3.927 0.249 - 4TET H73 173 3.234 4.090 0.234 - 4TET H74 174 3.293 4.034 0.388 - 4TET H75 175 3.679 3.991 -0.146 - 4TET H76 176 3.872 3.909 -0.002 - 5CAP C89 177 4.420 2.650 0.835 - 5CAP O9 178 4.319 2.609 0.738 - 5CAP H77 179 4.480 2.731 0.792 - 5CAP H78 180 4.489 2.569 0.864 - 5CAP H79 181 4.380 2.684 0.931 - 6CAP C90 182 3.896 4.251 0.461 - 6CAP C91 183 3.805 4.312 0.345 - 6CAP C92 184 3.881 4.327 0.213 - 6CAP C93 185 3.747 4.445 0.386 - 6CAP O10 186 3.685 4.235 0.312 - 6CAP C94 187 3.687 4.092 0.292 - 6CAP O11 188 3.794 4.023 0.290 - 6CAP H80 189 3.832 4.230 0.547 - 6CAP H81 190 3.964 4.330 0.494 - 6CAP H82 191 3.955 4.170 0.417 - 6CAP H83 192 3.809 4.339 0.131 - 6CAP H84 193 3.937 4.235 0.194 - 6CAP H85 194 3.948 4.411 0.228 - 6CAP H86 195 3.828 4.517 0.404 - 6CAP H87 196 3.665 4.480 0.322 - 6CAP H88 197 3.709 4.434 0.489 - 4.34045 4.34045 4.34045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116000.0 - 197 - 1TET C1 1 4.485 2.699 0.494 - 1TET O1 2 4.597 2.660 0.450 - 1TET C2 3 4.360 2.661 0.422 - 1TET C3 4 4.366 2.553 0.325 - 1TET C4 5 4.246 2.521 0.258 - 1TET C5 6 4.126 2.593 0.279 - 1TET C6 7 4.008 2.568 0.197 - 1TET C7 8 3.930 2.667 0.127 - 1TET C8 9 3.814 2.631 0.065 - 1TET C9 10 3.768 2.499 0.069 - 1TET O2 11 3.651 2.473 0.000 - 1TET C10 12 3.565 2.372 0.049 - 1TET C11 13 3.843 2.398 0.128 - 1TET C12 14 3.962 2.435 0.194 - 1TET C13 15 3.975 2.806 0.115 - 1TET C14 16 4.111 2.830 0.071 - 1TET C15 17 4.155 2.962 0.041 - 1TET C16 18 4.070 3.065 0.076 - 1TET C17 19 3.942 3.047 0.130 - 1TET C18 20 3.892 2.918 0.144 - 1TET C19 21 3.860 3.160 0.174 - 1TET N1 22 3.819 3.238 0.058 - 1TET C20 23 3.931 3.244 0.279 - 1TET C21 24 4.123 2.697 0.371 - 1TET C22 25 4.238 2.729 0.445 - 1TET H1 26 4.464 2.511 0.304 - 1TET H2 27 4.248 2.443 0.183 - 1TET H3 28 3.746 2.696 0.010 - 1TET H4 29 3.606 2.271 0.036 - 1TET H5 30 3.467 2.386 0.004 - 1TET H6 31 3.558 2.384 0.157 - 1TET H7 32 3.822 2.293 0.117 - 1TET H8 33 4.011 2.358 0.254 - 1TET H9 34 4.176 2.745 0.053 - 1TET H10 35 4.251 2.988 -0.002 - 1TET H11 36 4.105 3.166 0.057 - 1TET H12 37 3.792 2.896 0.182 - 1TET H13 38 3.767 3.126 0.220 - 1TET H14 39 3.856 3.332 0.053 - 1TET H15 40 3.864 3.316 0.325 - 1TET H16 41 4.014 3.303 0.239 - 1TET H17 42 3.969 3.179 0.358 - 1TET H18 43 4.034 2.751 0.400 - 1TET H19 44 4.225 2.813 0.512 - 2TET C23 45 3.736 3.197 -0.039 - 2TET O3 46 3.674 3.091 -0.025 - 2TET C24 47 3.702 3.277 -0.158 - 2TET C25 48 3.761 3.400 -0.190 - 2TET C26 49 3.742 3.462 -0.312 - 2TET C27 50 3.672 3.403 -0.414 - 2TET C28 51 3.654 3.472 -0.543 - 2TET C29 52 3.756 3.548 -0.608 - 2TET C30 53 3.722 3.620 -0.725 - 2TET C31 54 3.592 3.626 -0.774 - 2TET O4 55 3.556 3.688 -0.890 - 2TET C32 56 3.652 3.765 -0.966 - 2TET C33 57 3.489 3.556 -0.703 - 2TET C34 58 3.518 3.480 -0.592 - 2TET C35 59 3.896 3.532 -0.570 - 2TET C36 60 3.952 3.413 -0.523 - 2TET C37 61 4.089 3.407 -0.493 - 2TET C38 62 4.164 3.522 -0.496 - 2TET C39 63 4.113 3.636 -0.542 - 2TET C40 64 3.980 3.642 -0.577 - 2TET C41 65 4.201 3.764 -0.563 - 2TET N2 66 4.191 3.839 -0.440 - 2TET C42 67 4.164 3.850 -0.687 - 2TET C43 68 3.610 3.282 -0.384 - 2TET C44 69 3.624 3.219 -0.260 - 2TET H20 70 3.821 3.447 -0.112 - 2TET H21 71 3.784 3.562 -0.317 - 2TET H22 72 3.801 3.664 -0.786 - 2TET H23 73 3.608 3.813 -1.054 - 2TET H24 74 3.737 3.702 -0.991 - 2TET H25 75 3.698 3.850 -0.914 - 2TET H26 76 3.386 3.563 -0.735 - 2TET H27 77 3.439 3.425 -0.542 - 2TET H28 78 3.888 3.328 -0.501 - 2TET H29 79 4.121 3.308 -0.460 - 2TET H30 80 4.268 3.517 -0.464 - 2TET H31 81 3.936 3.734 -0.614 - 2TET H32 82 4.304 3.730 -0.583 - 2TET H33 83 4.098 3.849 -0.401 - 2TET H34 84 4.145 3.784 -0.773 - 2TET H35 85 4.243 3.922 -0.711 - 2TET H36 86 4.075 3.908 -0.667 - 2TET H37 87 3.544 3.237 -0.459 - 2TET H38 88 3.585 3.118 -0.256 - 3TET C45 89 4.289 3.927 -0.399 - 3TET O5 90 4.392 3.917 -0.462 - 3TET C46 91 4.280 4.011 -0.271 - 3TET C47 92 4.164 4.026 -0.199 - 3TET C48 93 4.160 4.088 -0.079 - 3TET C49 94 4.271 4.150 -0.030 - 3TET C50 95 4.264 4.221 0.098 - 3TET C51 96 4.238 4.144 0.220 - 3TET C52 97 4.226 4.205 0.344 - 3TET C53 98 4.238 4.349 0.357 - 3TET O6 99 4.224 4.424 0.469 - 3TET C54 100 4.231 4.354 0.600 - 3TET C55 101 4.268 4.415 0.240 - 3TET C56 102 4.288 4.355 0.114 - 3TET C57 103 4.238 3.992 0.219 - 3TET C58 104 4.343 3.920 0.170 - 3TET C59 105 4.342 3.778 0.167 - 3TET C60 106 4.236 3.712 0.234 - 3TET C61 107 4.129 3.784 0.291 - 3TET C62 108 4.128 3.926 0.275 - 3TET C63 109 4.010 3.712 0.348 - 3TET N3 110 3.898 3.748 0.266 - 3TET C64 111 3.981 3.758 0.492 - 3TET C65 112 4.390 4.145 -0.107 - 3TET C66 113 4.397 4.076 -0.224 - 3TET H39 114 4.066 3.987 -0.225 - 3TET H40 115 4.070 4.097 -0.018 - 3TET H41 116 4.219 4.143 0.433 - 3TET H42 117 4.317 4.287 0.607 - 3TET H43 118 4.145 4.290 0.618 - 3TET H44 119 4.242 4.430 0.678 - 3TET H45 120 4.281 4.522 0.248 - 3TET H46 121 4.316 4.417 0.029 - 3TET H47 122 4.427 3.979 0.132 - 3TET H48 123 4.429 3.726 0.124 - 3TET H49 124 4.234 3.604 0.236 - 3TET H50 125 4.042 3.983 0.306 - 3TET H51 126 4.031 3.605 0.346 - 3TET H52 127 3.864 3.844 0.277 - 3TET H53 128 4.063 3.751 0.563 - 3TET H54 129 3.905 3.687 0.529 - 3TET H55 130 3.940 3.859 0.495 - 3TET H56 131 4.483 4.185 -0.069 - 3TET H57 132 4.494 4.059 -0.270 - 4TET C67 133 3.844 3.678 0.163 - 4TET O7 134 3.880 3.561 0.146 - 4TET C68 135 3.753 3.730 0.068 - 4TET C69 136 3.637 3.659 0.017 - 4TET C70 137 3.567 3.711 -0.095 - 4TET C71 138 3.606 3.833 -0.153 - 4TET C72 139 3.524 3.881 -0.264 - 4TET C73 140 3.473 4.015 -0.275 - 4TET C74 141 3.408 4.049 -0.396 - 4TET C75 142 3.396 3.964 -0.499 - 4TET O8 143 3.345 4.012 -0.614 - 4TET C76 144 3.383 3.958 -0.741 - 4TET C77 145 3.440 3.839 -0.485 - 4TET C78 146 3.503 3.788 -0.368 - 4TET C79 147 3.484 4.108 -0.157 - 4TET C80 148 3.511 4.243 -0.178 - 4TET C81 149 3.536 4.327 -0.065 - 4TET C82 150 3.508 4.281 0.067 - 4TET C83 151 3.467 4.151 0.087 - 4TET C84 152 3.456 4.069 -0.024 - 4TET C85 153 3.440 4.093 0.220 - 4TET N4 154 3.556 4.010 0.260 - 4TET C86 155 3.303 4.018 0.224 - 4TET C87 156 3.710 3.902 -0.096 - 4TET C88 157 3.787 3.848 0.005 - 4TET H58 158 3.613 3.566 0.068 - 4TET H59 159 3.475 3.662 -0.123 - 4TET H60 160 3.375 4.153 -0.395 - 4TET H61 161 3.379 4.040 -0.813 - 4TET H62 162 3.315 3.875 -0.766 - 4TET H63 163 3.486 3.922 -0.735 - 4TET H64 164 3.439 3.770 -0.568 - 4TET H65 165 3.541 3.687 -0.365 - 4TET H66 166 3.525 4.280 -0.278 - 4TET H67 167 3.554 4.433 -0.084 - 4TET H68 168 3.520 4.353 0.147 - 4TET H69 169 3.433 3.962 -0.013 - 4TET H70 170 3.419 4.174 0.290 - 4TET H71 171 3.582 3.932 0.200 - 4TET H72 172 3.227 4.088 0.190 - 4TET H73 173 3.282 3.983 0.326 - 4TET H74 174 3.300 3.929 0.160 - 4TET H75 175 3.743 3.997 -0.135 - 4TET H76 176 3.874 3.900 0.043 - 5CAP C89 177 4.587 2.815 0.673 - 5CAP O9 178 4.468 2.786 0.599 - 5CAP H77 179 4.639 2.727 0.710 - 5CAP H78 180 4.565 2.868 0.767 - 5CAP H79 181 4.656 2.878 0.616 - 6CAP C90 182 3.858 4.295 0.189 - 6CAP C91 183 3.782 4.286 0.328 - 6CAP C92 184 3.720 4.427 0.349 - 6CAP C93 185 3.875 4.259 0.440 - 6CAP O10 186 3.670 4.196 0.330 - 6CAP C94 187 3.671 4.074 0.293 - 6CAP O11 188 3.775 4.001 0.286 - 6CAP H80 189 3.916 4.204 0.173 - 6CAP H81 190 3.922 4.384 0.186 - 6CAP H82 191 3.782 4.303 0.111 - 6CAP H83 192 3.675 4.442 0.449 - 6CAP H84 193 3.650 4.462 0.273 - 6CAP H85 194 3.799 4.502 0.346 - 6CAP H86 195 3.923 4.161 0.425 - 6CAP H87 196 3.951 4.337 0.436 - 6CAP H88 197 3.823 4.258 0.537 - 4.32679 4.32679 4.32679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128000.0 - 197 - 1TET C1 1 3.670 2.802 0.556 - 1TET O1 2 3.587 2.712 0.556 - 1TET C2 3 3.791 2.772 0.484 - 1TET C3 4 3.790 2.669 0.386 - 1TET C4 5 3.909 2.633 0.325 - 1TET C5 6 4.028 2.705 0.349 - 1TET C6 7 4.146 2.673 0.262 - 1TET C7 8 4.204 2.769 0.180 - 1TET C8 9 4.311 2.728 0.103 - 1TET C9 10 4.362 2.599 0.097 - 1TET O2 11 4.467 2.571 0.010 - 1TET C10 12 4.520 2.440 0.013 - 1TET C11 13 4.295 2.504 0.182 - 1TET C12 14 4.191 2.539 0.263 - 1TET C13 15 4.159 2.910 0.170 - 1TET C14 16 4.255 3.012 0.167 - 1TET C15 17 4.211 3.143 0.168 - 1TET C16 18 4.080 3.176 0.173 - 1TET C17 19 3.983 3.076 0.158 - 1TET C18 20 4.026 2.944 0.164 - 1TET C19 21 3.836 3.112 0.167 - 1TET N1 22 3.810 3.202 0.053 - 1TET C20 23 3.815 3.187 0.293 - 1TET C21 24 4.023 2.813 0.440 - 1TET C22 25 3.910 2.845 0.509 - 1TET H1 26 3.701 2.611 0.366 - 1TET H2 27 3.907 2.547 0.259 - 1TET H3 28 4.365 2.801 0.045 - 1TET H4 29 4.601 2.431 -0.060 - 1TET H5 30 4.438 2.374 -0.015 - 1TET H6 31 4.549 2.415 0.114 - 1TET H7 32 4.328 2.400 0.178 - 1TET H8 33 4.142 2.466 0.326 - 1TET H9 34 4.360 2.987 0.162 - 1TET H10 35 4.280 3.227 0.167 - 1TET H11 36 4.049 3.279 0.184 - 1TET H12 37 3.956 2.862 0.162 - 1TET H13 38 3.774 3.022 0.169 - 1TET H14 39 3.833 3.301 0.058 - 1TET H15 40 3.874 3.279 0.305 - 1TET H16 41 3.845 3.127 0.378 - 1TET H17 42 3.709 3.208 0.316 - 1TET H18 43 4.118 2.862 0.458 - 1TET H19 44 3.904 2.931 0.576 - 2TET C23 45 3.734 3.159 -0.056 - 2TET O3 46 3.692 3.045 -0.060 - 2TET C24 47 3.695 3.248 -0.173 - 2TET C25 48 3.773 3.365 -0.211 - 2TET C26 49 3.742 3.450 -0.313 - 2TET C27 50 3.636 3.415 -0.396 - 2TET C28 51 3.594 3.503 -0.510 - 2TET C29 52 3.683 3.558 -0.611 - 2TET C30 53 3.636 3.634 -0.717 - 2TET C31 54 3.501 3.664 -0.726 - 2TET O4 55 3.468 3.741 -0.834 - 2TET C32 56 3.333 3.739 -0.884 - 2TET C33 57 3.414 3.606 -0.635 - 2TET C34 58 3.455 3.529 -0.531 - 2TET C35 59 3.827 3.540 -0.602 - 2TET C36 60 3.884 3.414 -0.610 - 2TET C37 61 4.025 3.398 -0.621 - 2TET C38 62 4.109 3.505 -0.629 - 2TET C39 63 4.055 3.634 -0.624 - 2TET C40 64 3.915 3.647 -0.615 - 2TET C41 65 4.149 3.753 -0.637 - 2TET N2 66 4.153 3.829 -0.513 - 2TET C42 67 4.113 3.855 -0.750 - 2TET C43 68 3.563 3.301 -0.367 - 2TET C44 69 3.593 3.212 -0.264 - 2TET H20 70 3.853 3.412 -0.155 - 2TET H21 71 3.789 3.547 -0.330 - 2TET H22 72 3.708 3.676 -0.787 - 2TET H23 73 3.319 3.807 -0.967 - 2TET H24 74 3.261 3.776 -0.810 - 2TET H25 75 3.307 3.638 -0.916 - 2TET H26 76 3.307 3.627 -0.632 - 2TET H27 77 3.376 3.491 -0.466 - 2TET H28 78 3.829 3.319 -0.608 - 2TET H29 79 4.069 3.299 -0.626 - 2TET H30 80 4.215 3.488 -0.649 - 2TET H31 81 3.877 3.750 -0.620 - 2TET H32 82 4.251 3.717 -0.657 - 2TET H33 83 4.076 3.807 -0.449 - 2TET H34 84 4.202 3.913 -0.778 - 2TET H35 85 4.038 3.928 -0.721 - 2TET H36 86 4.085 3.806 -0.844 - 2TET H37 87 3.486 3.274 -0.439 - 2TET H38 88 3.537 3.119 -0.259 - 3TET C45 89 4.270 3.890 -0.470 - 3TET O5 90 4.368 3.886 -0.542 - 3TET C46 91 4.294 3.962 -0.337 - 3TET C47 92 4.187 3.958 -0.240 - 3TET C48 93 4.205 4.017 -0.117 - 3TET C49 94 4.325 4.071 -0.070 - 3TET C50 95 4.341 4.115 0.066 - 3TET C51 96 4.324 4.032 0.178 - 3TET C52 97 4.323 4.093 0.300 - 3TET C53 98 4.341 4.235 0.317 - 3TET O6 99 4.343 4.273 0.446 - 3TET C54 100 4.408 4.400 0.470 - 3TET C55 101 4.353 4.315 0.207 - 3TET C56 102 4.360 4.254 0.083 - 3TET C57 103 4.312 3.885 0.165 - 3TET C58 104 4.411 3.805 0.106 - 3TET C59 105 4.397 3.670 0.114 - 3TET C60 106 4.279 3.603 0.163 - 3TET C61 107 4.179 3.685 0.210 - 3TET C62 108 4.198 3.824 0.216 - 3TET C63 109 4.052 3.624 0.260 - 3TET N3 110 3.942 3.695 0.193 - 3TET C64 111 4.040 3.638 0.411 - 3TET C65 112 4.431 4.065 -0.165 - 3TET C66 113 4.417 4.014 -0.300 - 3TET H39 114 4.093 3.911 -0.268 - 3TET H40 115 4.116 4.018 -0.056 - 3TET H41 116 4.317 4.029 0.387 - 3TET H42 117 4.517 4.394 0.459 - 3TET H43 118 4.391 4.425 0.575 - 3TET H44 119 4.370 4.484 0.412 - 3TET H45 120 4.358 4.424 0.211 - 3TET H46 121 4.368 4.321 -0.002 - 3TET H47 122 4.496 3.856 0.063 - 3TET H48 123 4.485 3.613 0.085 - 3TET H49 124 4.266 3.496 0.162 - 3TET H50 125 4.120 3.883 0.262 - 3TET H51 126 4.048 3.515 0.247 - 3TET H52 127 3.910 3.776 0.245 - 3TET H53 128 4.039 3.741 0.447 - 3TET H54 129 4.121 3.581 0.457 - 3TET H55 130 3.948 3.594 0.451 - 3TET H56 131 4.525 4.112 -0.136 - 3TET H57 132 4.504 4.001 -0.365 - 4TET C67 133 3.856 3.630 0.103 - 4TET O7 134 3.875 3.509 0.077 - 4TET C68 135 3.764 3.709 0.018 - 4TET C69 136 3.659 3.651 -0.050 - 4TET C70 137 3.581 3.725 -0.138 - 4TET C71 138 3.606 3.857 -0.167 - 4TET C72 139 3.517 3.936 -0.255 - 4TET C73 140 3.462 4.061 -0.228 - 4TET C74 141 3.377 4.123 -0.325 - 4TET C75 142 3.357 4.066 -0.451 - 4TET O8 143 3.283 4.138 -0.537 - 4TET C76 144 3.273 4.093 -0.677 - 4TET C77 145 3.419 3.944 -0.482 - 4TET C78 146 3.493 3.879 -0.383 - 4TET C79 147 3.478 4.137 -0.098 - 4TET C80 148 3.506 4.272 -0.107 - 4TET C81 149 3.541 4.340 0.013 - 4TET C82 150 3.538 4.274 0.135 - 4TET C83 151 3.503 4.140 0.150 - 4TET C84 152 3.469 4.075 0.029 - 4TET C85 153 3.511 4.076 0.278 - 4TET N4 154 3.623 3.985 0.284 - 4TET C86 155 3.390 3.990 0.322 - 4TET C87 156 3.720 3.914 -0.098 - 4TET C88 157 3.791 3.844 -0.001 - 4TET H58 158 3.640 3.545 -0.036 - 4TET H59 159 3.499 3.670 -0.184 - 4TET H60 160 3.323 4.213 -0.294 - 4TET H61 161 3.229 4.170 -0.742 - 4TET H62 162 3.216 4.001 -0.677 - 4TET H63 163 3.375 4.066 -0.708 - 4TET H64 164 3.419 3.899 -0.580 - 4TET H65 165 3.547 3.788 -0.409 - 4TET H66 166 3.493 4.317 -0.204 - 4TET H67 167 3.567 4.444 0.012 - 4TET H68 168 3.563 4.328 0.226 - 4TET H69 169 3.447 3.969 0.030 - 4TET H70 170 3.520 4.149 0.359 - 4TET H71 171 3.617 3.904 0.221 - 4TET H72 172 3.398 3.962 0.427 - 4TET H73 173 3.386 3.896 0.265 - 4TET H74 174 3.295 4.044 0.313 - 4TET H75 175 3.750 4.016 -0.116 - 4TET H76 176 3.870 3.900 0.047 - 5CAP C89 177 3.531 2.945 0.682 - 5CAP O9 178 3.659 2.919 0.624 - 5CAP H77 179 3.443 2.931 0.620 - 5CAP H78 180 3.517 3.046 0.724 - 5CAP H79 181 3.517 2.874 0.765 - 6CAP C90 182 3.926 4.339 0.381 - 6CAP C91 183 3.920 4.194 0.344 - 6CAP C92 184 4.007 4.113 0.448 - 6CAP C93 185 3.981 4.180 0.198 - 6CAP O10 186 3.785 4.155 0.356 - 6CAP C94 187 3.753 4.023 0.314 - 6CAP O11 188 3.836 3.929 0.294 - 6CAP H80 189 3.896 4.345 0.485 - 6CAP H81 190 3.857 4.394 0.316 - 6CAP H82 191 4.028 4.378 0.373 - 6CAP H83 192 4.038 4.014 0.414 - 6CAP H84 193 3.948 4.103 0.539 - 6CAP H85 194 4.096 4.172 0.474 - 6CAP H86 195 4.014 4.079 0.177 - 6CAP H87 196 3.905 4.214 0.127 - 6CAP H88 197 4.068 4.246 0.189 - 4.32952 4.32952 4.32952 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132000.0 - 197 - 1TET C1 1 4.501 3.096 0.633 - 1TET O1 2 4.611 3.055 0.668 - 1TET C2 3 4.422 3.009 0.547 - 1TET C3 4 4.480 2.901 0.483 - 1TET C4 5 4.409 2.822 0.391 - 1TET C5 6 4.270 2.828 0.383 - 1TET C6 7 4.185 2.730 0.310 - 1TET C7 8 4.078 2.755 0.227 - 1TET C8 9 3.994 2.651 0.189 - 1TET C9 10 4.022 2.518 0.219 - 1TET O2 11 3.935 2.429 0.184 - 1TET C10 12 3.941 2.292 0.221 - 1TET C11 13 4.141 2.491 0.288 - 1TET C12 14 4.217 2.597 0.337 - 1TET C13 15 4.046 2.895 0.177 - 1TET C14 16 4.153 2.984 0.149 - 1TET C15 17 4.126 3.119 0.114 - 1TET C16 18 3.992 3.157 0.096 - 1TET C17 19 3.889 3.066 0.113 - 1TET C18 20 3.916 2.939 0.160 - 1TET C19 21 3.741 3.102 0.073 - 1TET N1 22 3.736 3.186 -0.045 - 1TET C20 23 3.674 3.179 0.184 - 1TET C21 24 4.213 2.941 0.448 - 1TET C22 25 4.286 3.029 0.524 - 1TET H1 26 4.586 2.881 0.494 - 1TET H2 27 4.458 2.739 0.342 - 1TET H3 28 3.908 2.658 0.123 - 1TET H4 29 3.970 2.274 0.326 - 1TET H5 30 4.016 2.237 0.163 - 1TET H6 31 3.849 2.243 0.188 - 1TET H7 32 4.174 2.389 0.308 - 1TET H8 33 4.299 2.578 0.405 - 1TET H9 34 4.256 2.951 0.154 - 1TET H10 35 4.201 3.193 0.091 - 1TET H11 36 3.969 3.256 0.059 - 1TET H12 37 3.828 2.876 0.177 - 1TET H13 38 3.686 3.009 0.051 - 1TET H14 39 3.792 3.271 -0.046 - 1TET H15 40 3.660 3.113 0.271 - 1TET H16 41 3.575 3.215 0.153 - 1TET H17 42 3.734 3.263 0.218 - 1TET H18 43 4.106 2.946 0.431 - 1TET H19 44 4.245 3.120 0.567 - 2TET C23 45 3.667 3.157 -0.164 - 2TET O3 46 3.610 3.048 -0.178 - 2TET C24 47 3.665 3.258 -0.276 - 2TET C25 48 3.576 3.245 -0.382 - 2TET C26 49 3.562 3.347 -0.475 - 2TET C27 50 3.643 3.460 -0.476 - 2TET C28 51 3.619 3.563 -0.581 - 2TET C29 52 3.718 3.620 -0.666 - 2TET C30 53 3.690 3.714 -0.764 - 2TET C31 54 3.559 3.765 -0.778 - 2TET O4 55 3.521 3.864 -0.865 - 2TET C32 56 3.619 3.943 -0.924 - 2TET C33 57 3.464 3.703 -0.703 - 2TET C34 58 3.488 3.605 -0.610 - 2TET C35 59 3.859 3.574 -0.667 - 2TET C36 60 3.887 3.433 -0.671 - 2TET C37 61 4.018 3.387 -0.681 - 2TET C38 62 4.126 3.478 -0.674 - 2TET C39 63 4.098 3.613 -0.682 - 2TET C40 64 3.965 3.660 -0.679 - 2TET C41 65 4.213 3.715 -0.680 - 2TET N2 66 4.212 3.769 -0.542 - 2TET C42 67 4.187 3.832 -0.778 - 2TET C43 68 3.740 3.473 -0.379 - 2TET C44 69 3.753 3.373 -0.280 - 2TET H20 70 3.523 3.151 -0.391 - 2TET H21 71 3.484 3.330 -0.549 - 2TET H22 72 3.772 3.757 -0.822 - 2TET H23 73 3.697 3.968 -0.852 - 2TET H24 74 3.568 4.037 -0.948 - 2TET H25 75 3.662 3.893 -1.012 - 2TET H26 76 3.365 3.741 -0.721 - 2TET H27 77 3.407 3.556 -0.556 - 2TET H28 78 3.803 3.364 -0.681 - 2TET H29 79 4.036 3.280 -0.695 - 2TET H30 80 4.230 3.448 -0.671 - 2TET H31 81 3.953 3.767 -0.677 - 2TET H32 82 4.308 3.667 -0.705 - 2TET H33 83 4.130 3.745 -0.486 - 2TET H34 84 4.281 3.884 -0.796 - 2TET H35 85 4.116 3.905 -0.741 - 2TET H36 86 4.151 3.793 -0.874 - 2TET H37 87 3.796 3.565 -0.372 - 2TET H38 88 3.831 3.376 -0.204 - 3TET C45 89 4.324 3.815 -0.477 - 3TET O5 90 4.428 3.825 -0.541 - 3TET C46 91 4.321 3.857 -0.330 - 3TET C47 92 4.431 3.928 -0.276 - 3TET C48 93 4.419 3.977 -0.147 - 3TET C49 94 4.300 3.963 -0.075 - 3TET C50 95 4.284 4.015 0.062 - 3TET C51 96 4.233 3.945 0.175 - 3TET C52 97 4.204 4.007 0.295 - 3TET C53 98 4.245 4.142 0.316 - 3TET O6 99 4.206 4.197 0.436 - 3TET C54 100 4.130 4.318 0.425 - 3TET C55 101 4.306 4.211 0.210 - 3TET C56 102 4.324 4.145 0.086 - 3TET C57 103 4.201 3.803 0.170 - 3TET C58 104 4.304 3.709 0.121 - 3TET C59 105 4.271 3.582 0.096 - 3TET C60 106 4.148 3.526 0.137 - 3TET C61 107 4.052 3.610 0.202 - 3TET C62 108 4.079 3.747 0.219 - 3TET C63 109 3.917 3.555 0.243 - 3TET N3 110 3.821 3.624 0.163 - 3TET C64 111 3.894 3.583 0.387 - 3TET C65 112 4.189 3.901 -0.131 - 3TET C66 113 4.198 3.853 -0.259 - 3TET H39 114 4.526 3.940 -0.325 - 3TET H40 115 4.507 4.023 -0.102 - 3TET H41 116 4.160 3.951 0.377 - 3TET H42 117 4.033 4.301 0.474 - 3TET H43 118 4.103 4.344 0.322 - 3TET H44 119 4.179 4.403 0.472 - 3TET H45 120 4.331 4.316 0.223 - 3TET H46 121 4.369 4.207 0.009 - 3TET H47 122 4.401 3.750 0.098 - 3TET H48 123 4.340 3.513 0.048 - 3TET H49 124 4.123 3.422 0.119 - 3TET H50 125 4.000 3.810 0.257 - 3TET H51 126 3.909 3.447 0.221 - 3TET H52 127 3.781 3.709 0.203 - 3TET H53 128 3.809 3.524 0.422 - 3TET H54 129 3.870 3.688 0.405 - 3TET H55 130 3.988 3.557 0.437 - 3TET H56 131 4.101 3.868 -0.078 - 3TET H57 132 4.101 3.817 -0.290 - 4TET C67 133 3.758 3.585 0.047 - 4TET O7 134 3.774 3.472 0.010 - 4TET C68 135 3.694 3.692 -0.033 - 4TET C69 136 3.593 3.655 -0.123 - 4TET C70 137 3.548 3.753 -0.215 - 4TET C71 138 3.590 3.886 -0.205 - 4TET C72 139 3.535 3.992 -0.291 - 4TET C73 140 3.499 4.125 -0.247 - 4TET C74 141 3.442 4.217 -0.338 - 4TET C75 142 3.439 4.191 -0.473 - 4TET O8 143 3.402 4.298 -0.557 - 4TET C76 144 3.410 4.288 -0.696 - 4TET C77 145 3.480 4.064 -0.520 - 4TET C78 146 3.524 3.965 -0.428 - 4TET C79 147 3.519 4.176 -0.110 - 4TET C80 148 3.585 4.299 -0.081 - 4TET C81 149 3.593 4.347 0.050 - 4TET C82 150 3.538 4.270 0.155 - 4TET C83 151 3.478 4.147 0.129 - 4TET C84 152 3.469 4.101 -0.003 - 4TET C85 153 3.436 4.058 0.242 - 4TET N4 154 3.525 3.947 0.244 - 4TET C86 155 3.287 4.017 0.227 - 4TET C87 156 3.683 3.916 -0.104 - 4TET C88 157 3.736 3.818 -0.021 - 4TET H58 158 3.555 3.555 -0.140 - 4TET H59 159 3.473 3.724 -0.289 - 4TET H60 160 3.410 4.311 -0.295 - 4TET H61 161 3.511 4.275 -0.737 - 4TET H62 162 3.369 4.376 -0.747 - 4TET H63 163 3.352 4.202 -0.729 - 4TET H64 164 3.458 4.024 -0.619 - 4TET H65 165 3.554 3.868 -0.465 - 4TET H66 166 3.621 4.365 -0.159 - 4TET H67 167 3.620 4.446 0.084 - 4TET H68 168 3.547 4.310 0.256 - 4TET H69 169 3.424 4.004 -0.020 - 4TET H70 170 3.438 4.111 0.339 - 4TET H71 171 3.538 3.899 0.155 - 4TET H72 172 3.249 3.986 0.326 - 4TET H73 173 3.275 3.925 0.170 - 4TET H74 174 3.223 4.096 0.188 - 4TET H75 175 3.720 4.018 -0.089 - 4TET H76 176 3.818 3.848 0.043 - 5CAP C89 177 4.515 3.296 0.755 - 5CAP O9 178 4.455 3.214 0.657 - 5CAP H77 179 4.541 3.237 0.844 - 5CAP H78 180 4.440 3.367 0.791 - 5CAP H79 181 4.599 3.354 0.716 - 6CAP C90 182 3.894 4.014 0.493 - 6CAP C91 183 3.740 4.010 0.530 - 6CAP C92 184 3.709 4.127 0.624 - 6CAP C93 185 3.706 3.877 0.608 - 6CAP O10 186 3.658 4.035 0.412 - 6CAP C94 187 3.638 3.942 0.320 - 6CAP O11 188 3.712 3.854 0.289 - 6CAP H80 189 3.961 4.002 0.579 - 6CAP H81 190 3.915 4.108 0.441 - 6CAP H82 191 3.919 3.938 0.418 - 6CAP H83 192 3.708 4.225 0.575 - 6CAP H84 193 3.783 4.134 0.705 - 6CAP H85 194 3.615 4.108 0.677 - 6CAP H86 195 3.757 3.866 0.705 - 6CAP H87 196 3.602 3.867 0.640 - 6CAP H88 197 3.724 3.792 0.541 - 4.32469 4.32469 4.32469 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134000.0 - 197 - 1TET C1 1 4.384 3.053 0.734 - 1TET O1 2 4.503 3.033 0.766 - 1TET C2 3 4.329 2.963 0.626 - 1TET C3 4 4.405 2.866 0.560 - 1TET C4 5 4.352 2.784 0.461 - 1TET C5 6 4.223 2.804 0.410 - 1TET C6 7 4.165 2.714 0.309 - 1TET C7 8 4.093 2.758 0.193 - 1TET C8 9 4.040 2.658 0.105 - 1TET C9 10 4.052 2.516 0.132 - 1TET O2 11 3.983 2.423 0.059 - 1TET C10 12 3.997 2.434 -0.086 - 1TET C11 13 4.118 2.478 0.247 - 1TET C12 14 4.175 2.576 0.330 - 1TET C13 15 4.072 2.901 0.162 - 1TET C14 16 4.183 2.988 0.150 - 1TET C15 17 4.163 3.121 0.126 - 1TET C16 18 4.035 3.171 0.099 - 1TET C17 19 3.927 3.087 0.111 - 1TET C18 20 3.945 2.951 0.141 - 1TET C19 21 3.786 3.136 0.102 - 1TET N1 22 3.766 3.213 -0.021 - 1TET C20 23 3.754 3.216 0.217 - 1TET C21 24 4.153 2.905 0.462 - 1TET C22 25 4.205 2.987 0.572 - 1TET H1 26 4.507 2.841 0.586 - 1TET H2 27 4.411 2.698 0.429 - 1TET H3 28 3.985 2.684 0.015 - 1TET H4 29 3.910 2.490 -0.122 - 1TET H5 30 4.000 2.332 -0.126 - 1TET H6 31 4.089 2.484 -0.114 - 1TET H7 32 4.125 2.375 0.277 - 1TET H8 33 4.230 2.550 0.420 - 1TET H9 34 4.285 2.954 0.166 - 1TET H10 35 4.247 3.190 0.119 - 1TET H11 36 4.022 3.277 0.077 - 1TET H12 37 3.858 2.887 0.134 - 1TET H13 38 3.721 3.048 0.098 - 1TET H14 39 3.814 3.303 -0.026 - 1TET H15 40 3.652 3.253 0.222 - 1TET H16 41 3.814 3.307 0.229 - 1TET H17 42 3.769 3.156 0.306 - 1TET H18 43 4.053 2.932 0.429 - 1TET H19 44 4.148 3.069 0.615 - 2TET C23 45 3.683 3.187 -0.131 - 2TET O3 46 3.608 3.086 -0.125 - 2TET C24 47 3.674 3.279 -0.244 - 2TET C25 48 3.779 3.373 -0.271 - 2TET C26 49 3.767 3.471 -0.374 - 2TET C27 50 3.663 3.464 -0.469 - 2TET C28 51 3.656 3.557 -0.581 - 2TET C29 52 3.768 3.587 -0.663 - 2TET C30 53 3.748 3.685 -0.765 - 2TET C31 54 3.623 3.750 -0.783 - 2TET O4 55 3.615 3.839 -0.887 - 2TET C32 56 3.487 3.899 -0.916 - 2TET C33 57 3.517 3.724 -0.697 - 2TET C34 58 3.531 3.621 -0.605 - 2TET C35 59 3.897 3.524 -0.665 - 2TET C36 60 3.919 3.389 -0.651 - 2TET C37 61 4.045 3.333 -0.627 - 2TET C38 62 4.154 3.410 -0.645 - 2TET C39 63 4.146 3.552 -0.657 - 2TET C40 64 4.011 3.604 -0.665 - 2TET C41 65 4.270 3.640 -0.655 - 2TET N2 66 4.253 3.747 -0.556 - 2TET C42 67 4.286 3.700 -0.794 - 2TET C43 68 3.563 3.369 -0.443 - 2TET C44 69 3.570 3.279 -0.336 - 2TET H20 70 3.868 3.376 -0.210 - 2TET H21 71 3.853 3.535 -0.386 - 2TET H22 72 3.826 3.699 -0.838 - 2TET H23 73 3.496 3.963 -1.006 - 2TET H24 74 3.462 3.969 -0.835 - 2TET H25 75 3.403 3.832 -0.929 - 2TET H26 76 3.419 3.770 -0.701 - 2TET H27 77 3.445 3.593 -0.546 - 2TET H28 78 3.833 3.324 -0.647 - 2TET H29 79 4.063 3.230 -0.598 - 2TET H30 80 4.252 3.364 -0.642 - 2TET H31 81 4.003 3.713 -0.666 - 2TET H32 82 4.358 3.578 -0.635 - 2TET H33 83 4.175 3.733 -0.493 - 2TET H34 84 4.203 3.767 -0.819 - 2TET H35 85 4.289 3.627 -0.876 - 2TET H36 86 4.380 3.757 -0.803 - 2TET H37 87 3.484 3.367 -0.517 - 2TET H38 88 3.488 3.208 -0.332 - 3TET C45 89 4.363 3.802 -0.493 - 3TET O5 90 4.475 3.799 -0.543 - 3TET C46 91 4.346 3.870 -0.363 - 3TET C47 92 4.222 3.888 -0.299 - 3TET C48 93 4.205 3.953 -0.178 - 3TET C49 94 4.318 3.996 -0.106 - 3TET C50 95 4.302 4.048 0.028 - 3TET C51 96 4.237 3.975 0.138 - 3TET C52 97 4.221 4.047 0.260 - 3TET C53 98 4.265 4.179 0.284 - 3TET O6 99 4.239 4.236 0.409 - 3TET C54 100 4.345 4.310 0.466 - 3TET C55 101 4.322 4.247 0.172 - 3TET C56 102 4.340 4.179 0.051 - 3TET C57 103 4.200 3.828 0.117 - 3TET C58 104 4.289 3.737 0.060 - 3TET C59 105 4.252 3.598 0.060 - 3TET C60 106 4.144 3.550 0.134 - 3TET C61 107 4.058 3.641 0.190 - 3TET C62 108 4.086 3.778 0.181 - 3TET C63 109 3.932 3.591 0.255 - 3TET N3 110 3.810 3.645 0.186 - 3TET C64 111 3.918 3.641 0.400 - 3TET C65 112 4.445 3.984 -0.166 - 3TET C66 113 4.459 3.917 -0.291 - 3TET H39 114 4.129 3.857 -0.347 - 3TET H40 115 4.108 3.962 -0.131 - 3TET H41 116 4.168 3.999 0.343 - 3TET H42 117 4.444 4.270 0.438 - 3TET H43 118 4.336 4.311 0.575 - 3TET H44 119 4.337 4.414 0.433 - 3TET H45 120 4.355 4.350 0.179 - 3TET H46 121 4.389 4.239 -0.025 - 3TET H47 122 4.380 3.764 0.007 - 3TET H48 123 4.326 3.528 0.022 - 3TET H49 124 4.127 3.443 0.139 - 3TET H50 125 4.024 3.849 0.235 - 3TET H51 126 3.925 3.482 0.248 - 3TET H52 127 3.774 3.737 0.212 - 3TET H53 128 3.979 3.579 0.466 - 3TET H54 129 3.819 3.630 0.445 - 3TET H55 130 3.950 3.745 0.411 - 3TET H56 131 4.533 4.015 -0.111 - 3TET H57 132 4.555 3.906 -0.341 - 4TET C67 133 3.788 3.611 0.054 - 4TET O7 134 3.805 3.495 0.013 - 4TET C68 135 3.734 3.717 -0.042 - 4TET C69 136 3.651 3.671 -0.143 - 4TET C70 137 3.584 3.766 -0.225 - 4TET C71 138 3.609 3.899 -0.213 - 4TET C72 139 3.531 3.997 -0.304 - 4TET C73 140 3.493 4.128 -0.262 - 4TET C74 141 3.429 4.216 -0.345 - 4TET C75 142 3.412 4.183 -0.483 - 4TET O8 143 3.360 4.271 -0.568 - 4TET C76 144 3.312 4.218 -0.697 - 4TET C77 145 3.448 4.051 -0.520 - 4TET C78 146 3.510 3.966 -0.436 - 4TET C79 147 3.504 4.170 -0.119 - 4TET C80 148 3.570 4.292 -0.093 - 4TET C81 149 3.570 4.343 0.037 - 4TET C82 150 3.518 4.268 0.145 - 4TET C83 151 3.447 4.150 0.115 - 4TET C84 152 3.442 4.100 -0.013 - 4TET C85 153 3.393 4.071 0.234 - 4TET N4 154 3.491 3.962 0.249 - 4TET C86 155 3.251 4.012 0.227 - 4TET C87 156 3.707 3.943 -0.117 - 4TET C88 157 3.767 3.856 -0.034 - 4TET H58 158 3.631 3.565 -0.151 - 4TET H59 159 3.515 3.727 -0.300 - 4TET H60 160 3.386 4.309 -0.307 - 4TET H61 161 3.264 4.298 -0.753 - 4TET H62 162 3.236 4.140 -0.685 - 4TET H63 163 3.394 4.176 -0.756 - 4TET H64 164 3.441 4.024 -0.626 - 4TET H65 165 3.539 3.867 -0.469 - 4TET H66 166 3.604 4.353 -0.175 - 4TET H67 167 3.619 4.438 0.056 - 4TET H68 168 3.532 4.305 0.246 - 4TET H69 169 3.385 4.010 -0.039 - 4TET H70 170 3.399 4.134 0.324 - 4TET H71 171 3.529 3.928 0.160 - 4TET H72 172 3.219 3.955 0.316 - 4TET H73 173 3.247 3.945 0.140 - 4TET H74 174 3.178 4.091 0.215 - 4TET H75 175 3.730 4.049 -0.107 - 4TET H76 176 3.843 3.885 0.038 - 5CAP C89 177 4.372 3.261 0.852 - 5CAP O9 178 4.302 3.158 0.779 - 5CAP H77 179 4.306 3.338 0.894 - 5CAP H78 180 4.443 3.309 0.783 - 5CAP H79 181 4.434 3.216 0.930 - 6CAP C90 182 3.807 4.009 0.563 - 6CAP C91 183 3.652 4.003 0.579 - 6CAP C92 184 3.622 4.113 0.680 - 6CAP C93 185 3.604 3.869 0.630 - 6CAP O10 186 3.582 4.034 0.459 - 6CAP C94 187 3.590 3.958 0.347 - 6CAP O11 188 3.683 3.893 0.315 - 6CAP H80 189 3.841 4.103 0.519 - 6CAP H81 190 3.840 3.932 0.493 - 6CAP H82 191 3.856 3.991 0.658 - 6CAP H83 192 3.519 4.101 0.715 - 6CAP H84 193 3.635 4.212 0.632 - 6CAP H85 194 3.686 4.116 0.768 - 6CAP H86 195 3.495 3.866 0.635 - 6CAP H87 196 3.638 3.780 0.576 - 6CAP H88 197 3.642 3.859 0.733 - 4.31705 4.31705 4.31705 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142000.0 - 197 - 1TET C1 1 4.209 2.865 0.795 - 1TET O1 2 4.300 2.818 0.861 - 1TET C2 3 4.189 2.813 0.655 - 1TET C3 4 4.280 2.721 0.601 - 1TET C4 5 4.255 2.673 0.473 - 1TET C5 6 4.136 2.703 0.400 - 1TET C6 7 4.099 2.633 0.272 - 1TET C7 8 4.031 2.704 0.168 - 1TET C8 9 3.997 2.632 0.051 - 1TET C9 10 4.025 2.501 0.027 - 1TET O2 11 3.980 2.431 -0.084 - 1TET C10 12 3.987 2.502 -0.207 - 1TET C11 13 4.075 2.430 0.136 - 1TET C12 14 4.117 2.493 0.258 - 1TET C13 15 4.015 2.851 0.158 - 1TET C14 16 4.134 2.923 0.140 - 1TET C15 17 4.127 3.065 0.123 - 1TET C16 18 4.007 3.128 0.127 - 1TET C17 19 3.885 3.057 0.130 - 1TET C18 20 3.892 2.917 0.142 - 1TET C19 21 3.756 3.129 0.114 - 1TET N1 22 3.754 3.212 0.003 - 1TET C20 23 3.735 3.217 0.241 - 1TET C21 24 4.049 2.798 0.460 - 1TET C22 25 4.075 2.852 0.582 - 1TET H1 26 4.370 2.690 0.655 - 1TET H2 27 4.324 2.596 0.440 - 1TET H3 28 3.945 2.689 -0.026 - 1TET H4 29 4.071 2.573 -0.199 - 1TET H5 30 3.902 2.563 -0.236 - 1TET H6 31 4.010 2.437 -0.292 - 1TET H7 32 4.099 2.326 0.118 - 1TET H8 33 4.173 2.436 0.331 - 1TET H9 34 4.227 2.870 0.155 - 1TET H10 35 4.222 3.116 0.101 - 1TET H11 36 4.009 3.237 0.126 - 1TET H12 37 3.804 2.855 0.134 - 1TET H13 38 3.676 3.054 0.122 - 1TET H14 39 3.776 3.312 0.011 - 1TET H15 40 3.809 3.296 0.245 - 1TET H16 41 3.739 3.155 0.331 - 1TET H17 42 3.634 3.262 0.240 - 1TET H18 43 3.958 2.831 0.410 - 1TET H19 44 4.009 2.933 0.610 - 2TET C23 45 3.711 3.168 -0.122 - 2TET O3 46 3.656 3.059 -0.138 - 2TET C24 47 3.714 3.262 -0.239 - 2TET C25 48 3.777 3.388 -0.240 - 2TET C26 49 3.758 3.474 -0.348 - 2TET C27 50 3.684 3.434 -0.459 - 2TET C28 51 3.665 3.526 -0.573 - 2TET C29 52 3.776 3.588 -0.635 - 2TET C30 53 3.748 3.687 -0.735 - 2TET C31 54 3.617 3.712 -0.782 - 2TET O4 55 3.602 3.803 -0.883 - 2TET C32 56 3.474 3.829 -0.946 - 2TET C33 57 3.512 3.650 -0.715 - 2TET C34 58 3.535 3.552 -0.614 - 2TET C35 59 3.921 3.568 -0.611 - 2TET C36 60 3.961 3.439 -0.592 - 2TET C37 61 4.092 3.403 -0.576 - 2TET C38 62 4.192 3.498 -0.583 - 2TET C39 63 4.158 3.634 -0.604 - 2TET C40 64 4.024 3.663 -0.617 - 2TET C41 65 4.261 3.745 -0.612 - 2TET N2 66 4.249 3.817 -0.487 - 2TET C42 67 4.239 3.845 -0.730 - 2TET C43 68 3.624 3.303 -0.465 - 2TET C44 69 3.636 3.225 -0.354 - 2TET H20 70 3.849 3.413 -0.164 - 2TET H21 71 3.813 3.566 -0.363 - 2TET H22 72 3.830 3.737 -0.785 - 2TET H23 73 3.446 3.748 -1.015 - 2TET H24 74 3.488 3.924 -0.997 - 2TET H25 75 3.393 3.842 -0.875 - 2TET H26 76 3.406 3.655 -0.740 - 2TET H27 77 3.451 3.508 -0.562 - 2TET H28 78 3.888 3.358 -0.590 - 2TET H29 79 4.126 3.300 -0.564 - 2TET H30 80 4.296 3.471 -0.564 - 2TET H31 81 3.983 3.762 -0.633 - 2TET H32 82 4.363 3.707 -0.614 - 2TET H33 83 4.163 3.813 -0.432 - 2TET H34 84 4.142 3.894 -0.739 - 2TET H35 85 4.253 3.793 -0.825 - 2TET H36 86 4.314 3.924 -0.729 - 2TET H37 87 3.568 3.273 -0.552 - 2TET H38 88 3.583 3.130 -0.349 - 3TET C45 89 4.356 3.891 -0.434 - 3TET O5 90 4.463 3.898 -0.495 - 3TET C46 91 4.343 3.952 -0.304 - 3TET C47 92 4.228 3.943 -0.231 - 3TET C48 93 4.219 3.993 -0.102 - 3TET C49 94 4.321 4.061 -0.041 - 3TET C50 95 4.306 4.115 0.091 - 3TET C51 96 4.281 4.030 0.205 - 3TET C52 97 4.273 4.076 0.338 - 3TET C53 98 4.288 4.215 0.365 - 3TET O6 99 4.286 4.246 0.505 - 3TET C54 100 4.226 4.377 0.534 - 3TET C55 101 4.313 4.298 0.256 - 3TET C56 102 4.321 4.253 0.122 - 3TET C57 103 4.268 3.887 0.188 - 3TET C58 104 4.374 3.811 0.146 - 3TET C59 105 4.359 3.672 0.139 - 3TET C60 106 4.232 3.608 0.163 - 3TET C61 107 4.130 3.682 0.218 - 3TET C62 108 4.151 3.816 0.230 - 3TET C63 109 4.001 3.615 0.250 - 3TET N3 110 3.889 3.670 0.179 - 3TET C64 111 3.972 3.639 0.404 - 3TET C65 112 4.443 4.075 -0.114 - 3TET C66 113 4.456 4.017 -0.243 - 3TET H39 114 4.146 3.882 -0.265 - 3TET H40 115 4.127 3.969 -0.049 - 3TET H41 116 4.243 4.011 0.420 - 3TET H42 117 4.132 4.392 0.480 - 3TET H43 118 4.299 4.457 0.522 - 3TET H44 119 4.195 4.372 0.639 - 3TET H45 120 4.331 4.404 0.274 - 3TET H46 121 4.343 4.328 0.046 - 3TET H47 122 4.468 3.853 0.110 - 3TET H48 123 4.437 3.609 0.099 - 3TET H49 124 4.227 3.502 0.137 - 3TET H50 125 4.078 3.884 0.274 - 3TET H51 126 4.013 3.506 0.238 - 3TET H52 127 3.880 3.771 0.173 - 3TET H53 128 4.054 3.600 0.464 - 3TET H54 129 3.878 3.590 0.434 - 3TET H55 130 3.959 3.746 0.424 - 3TET H56 131 4.525 4.132 -0.071 - 3TET H57 132 4.547 4.028 -0.301 - 4TET C67 133 3.817 3.609 0.082 - 4TET O7 134 3.820 3.490 0.075 - 4TET C68 135 3.734 3.681 -0.013 - 4TET C69 136 3.622 3.624 -0.073 - 4TET C70 137 3.548 3.703 -0.164 - 4TET C71 138 3.578 3.838 -0.192 - 4TET C72 139 3.498 3.915 -0.285 - 4TET C73 140 3.444 4.046 -0.259 - 4TET C74 141 3.371 4.110 -0.362 - 4TET C75 142 3.351 4.043 -0.483 - 4TET O8 143 3.276 4.117 -0.576 - 4TET C76 144 3.181 4.032 -0.644 - 4TET C77 145 3.400 3.918 -0.502 - 4TET C78 146 3.464 3.850 -0.403 - 4TET C79 147 3.465 4.117 -0.137 - 4TET C80 148 3.517 4.250 -0.144 - 4TET C81 149 3.525 4.328 -0.030 - 4TET C82 150 3.516 4.265 0.094 - 4TET C83 151 3.470 4.133 0.107 - 4TET C84 152 3.442 4.062 -0.011 - 4TET C85 153 3.464 4.070 0.246 - 4TET N4 154 3.573 3.969 0.266 - 4TET C86 155 3.329 4.008 0.290 - 4TET C87 156 3.691 3.898 -0.121 - 4TET C88 157 3.763 3.822 -0.029 - 4TET H58 158 3.583 3.525 -0.051 - 4TET H59 159 3.468 3.648 -0.214 - 4TET H60 160 3.331 4.210 -0.349 - 4TET H61 161 3.234 3.986 -0.728 - 4TET H62 162 3.097 4.096 -0.672 - 4TET H63 163 3.145 3.951 -0.580 - 4TET H64 164 3.396 3.881 -0.605 - 4TET H65 165 3.497 3.748 -0.423 - 4TET H66 166 3.548 4.290 -0.241 - 4TET H67 167 3.555 4.433 -0.030 - 4TET H68 168 3.526 4.320 0.187 - 4TET H69 169 3.418 3.957 -0.000 - 4TET H70 170 3.465 4.154 0.317 - 4TET H71 171 3.566 3.887 0.205 - 4TET H72 172 3.310 3.926 0.221 - 4TET H73 173 3.249 4.082 0.296 - 4TET H74 174 3.341 3.967 0.391 - 4TET H75 175 3.700 4.005 -0.138 - 4TET H76 176 3.844 3.870 0.024 - 5CAP C89 177 4.189 3.029 0.951 - 5CAP O9 178 4.137 2.972 0.833 - 5CAP H77 179 4.130 3.115 0.983 - 5CAP H78 180 4.295 3.054 0.940 - 5CAP H79 181 4.180 2.958 1.034 - 6CAP C90 182 3.917 4.210 0.225 - 6CAP C91 183 3.841 4.198 0.357 - 6CAP C92 184 3.813 4.338 0.412 - 6CAP C93 185 3.921 4.114 0.465 - 6CAP O10 186 3.710 4.142 0.339 - 6CAP C94 187 3.701 4.015 0.282 - 6CAP O11 188 3.790 3.945 0.253 - 6CAP H80 189 3.848 4.250 0.150 - 6CAP H81 190 3.959 4.112 0.200 - 6CAP H82 191 4.002 4.279 0.229 - 6CAP H83 192 3.908 4.393 0.413 - 6CAP H84 193 3.756 4.344 0.505 - 6CAP H85 194 3.752 4.395 0.340 - 6CAP H86 195 4.004 4.176 0.501 - 6CAP H87 196 3.862 4.072 0.546 - 6CAP H88 197 3.964 4.025 0.418 - 4.33763 4.33763 4.33763 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148000.0 - 197 - 1TET C1 1 4.020 2.876 0.717 - 1TET O1 2 4.109 2.956 0.746 - 1TET C2 3 4.027 2.817 0.581 - 1TET C3 4 4.144 2.823 0.502 - 1TET C4 5 4.145 2.766 0.375 - 1TET C5 6 4.037 2.698 0.330 - 1TET C6 7 4.038 2.620 0.199 - 1TET C7 8 4.079 2.672 0.075 - 1TET C8 9 4.086 2.593 -0.037 - 1TET C9 10 4.063 2.460 -0.029 - 1TET O2 11 4.067 2.368 -0.132 - 1TET C10 12 4.142 2.414 -0.242 - 1TET C11 13 4.017 2.403 0.091 - 1TET C12 14 3.997 2.487 0.200 - 1TET C13 15 4.087 2.820 0.062 - 1TET C14 16 4.191 2.870 -0.018 - 1TET C15 17 4.201 3.006 -0.044 - 1TET C16 18 4.106 3.094 0.010 - 1TET C17 19 4.005 3.050 0.100 - 1TET C18 20 3.996 2.914 0.120 - 1TET C19 21 3.888 3.133 0.151 - 1TET N1 22 3.829 3.216 0.050 - 1TET C20 23 3.926 3.214 0.273 - 1TET C21 24 3.922 2.689 0.409 - 1TET C22 25 3.914 2.747 0.533 - 1TET H1 26 4.228 2.886 0.525 - 1TET H2 27 4.237 2.772 0.319 - 1TET H3 28 4.092 2.632 -0.138 - 1TET H4 29 4.091 2.485 -0.307 - 1TET H5 30 4.166 2.326 -0.303 - 1TET H6 31 4.233 2.466 -0.215 - 1TET H7 32 4.003 2.297 0.107 - 1TET H8 33 3.960 2.448 0.294 - 1TET H9 34 4.257 2.799 -0.066 - 1TET H10 35 4.281 3.044 -0.105 - 1TET H11 36 4.120 3.199 -0.010 - 1TET H12 37 3.912 2.872 0.174 - 1TET H13 38 3.805 3.076 0.191 - 1TET H14 39 3.851 3.316 0.054 - 1TET H15 40 3.982 3.154 0.345 - 1TET H16 41 3.835 3.250 0.322 - 1TET H17 42 3.995 3.295 0.245 - 1TET H18 43 3.842 2.627 0.371 - 1TET H19 44 3.829 2.739 0.600 - 2TET C23 45 3.754 3.171 -0.057 - 2TET O3 46 3.721 3.051 -0.051 - 2TET C24 47 3.728 3.251 -0.183 - 2TET C25 48 3.751 3.386 -0.191 - 2TET C26 49 3.728 3.463 -0.310 - 2TET C27 50 3.672 3.397 -0.422 - 2TET C28 51 3.634 3.472 -0.542 - 2TET C29 52 3.730 3.532 -0.628 - 2TET C30 53 3.686 3.609 -0.738 - 2TET C31 54 3.551 3.620 -0.765 - 2TET O4 55 3.502 3.684 -0.878 - 2TET C32 56 3.579 3.739 -0.984 - 2TET C33 57 3.456 3.547 -0.689 - 2TET C34 58 3.500 3.477 -0.576 - 2TET C35 59 3.871 3.532 -0.606 - 2TET C36 60 3.935 3.413 -0.576 - 2TET C37 61 4.079 3.410 -0.562 - 2TET C38 62 4.154 3.523 -0.562 - 2TET C39 63 4.092 3.651 -0.584 - 2TET C40 64 3.951 3.649 -0.609 - 2TET C41 65 4.179 3.767 -0.597 - 2TET N2 66 4.183 3.837 -0.467 - 2TET C42 67 4.138 3.859 -0.708 - 2TET C43 68 3.656 3.259 -0.419 - 2TET C44 69 3.688 3.190 -0.298 - 2TET H20 70 3.786 3.445 -0.106 - 2TET H21 71 3.739 3.571 -0.315 - 2TET H22 72 3.762 3.656 -0.800 - 2TET H23 73 3.634 3.663 -1.040 - 2TET H24 74 3.653 3.809 -0.943 - 2TET H25 75 3.514 3.793 -1.053 - 2TET H26 76 3.353 3.554 -0.721 - 2TET H27 77 3.436 3.423 -0.506 - 2TET H28 78 3.871 3.325 -0.575 - 2TET H29 79 4.137 3.320 -0.549 - 2TET H30 80 4.261 3.512 -0.551 - 2TET H31 81 3.900 3.742 -0.631 - 2TET H32 82 4.280 3.739 -0.623 - 2TET H33 83 4.131 3.793 -0.391 - 2TET H34 84 4.216 3.935 -0.716 - 2TET H35 85 4.044 3.911 -0.690 - 2TET H36 86 4.127 3.802 -0.801 - 2TET H37 87 3.625 3.206 -0.509 - 2TET H38 88 3.680 3.082 -0.298 - 3TET C45 89 4.288 3.917 -0.423 - 3TET O5 90 4.372 3.952 -0.506 - 3TET C46 91 4.285 3.970 -0.292 - 3TET C47 92 4.399 4.046 -0.252 - 3TET C48 93 4.393 4.105 -0.124 - 3TET C49 94 4.280 4.091 -0.041 - 3TET C50 95 4.296 4.145 0.098 - 3TET C51 96 4.284 4.068 0.214 - 3TET C52 97 4.284 4.132 0.340 - 3TET C53 98 4.303 4.268 0.358 - 3TET O6 99 4.294 4.327 0.484 - 3TET C54 100 4.269 4.468 0.487 - 3TET C55 101 4.324 4.345 0.241 - 3TET C56 102 4.321 4.284 0.117 - 3TET C57 103 4.266 3.925 0.217 - 3TET C58 104 4.361 3.841 0.150 - 3TET C59 105 4.357 3.700 0.160 - 3TET C60 106 4.240 3.652 0.227 - 3TET C61 107 4.136 3.725 0.283 - 3TET C62 108 4.156 3.867 0.277 - 3TET C63 109 4.015 3.662 0.334 - 3TET N3 110 3.900 3.703 0.259 - 3TET C64 111 3.987 3.705 0.477 - 3TET C65 112 4.170 4.022 -0.085 - 3TET C66 113 4.171 3.959 -0.207 - 3TET H39 114 4.478 4.063 -0.324 - 3TET H40 115 4.478 4.164 -0.092 - 3TET H41 116 4.275 4.074 0.431 - 3TET H42 117 4.182 4.490 0.425 - 3TET H43 118 4.359 4.517 0.452 - 3TET H44 119 4.242 4.498 0.589 - 3TET H45 120 4.335 4.454 0.244 - 3TET H46 121 4.335 4.346 0.028 - 3TET H47 122 4.442 3.893 0.099 - 3TET H48 123 4.430 3.628 0.125 - 3TET H49 124 4.239 3.544 0.232 - 3TET H50 125 4.081 3.932 0.320 - 3TET H51 126 4.036 3.554 0.330 - 3TET H52 127 3.872 3.800 0.275 - 3TET H53 128 4.074 3.724 0.541 - 3TET H54 129 3.917 3.633 0.519 - 3TET H55 130 3.932 3.800 0.478 - 3TET H56 131 4.088 4.003 -0.017 - 3TET H57 132 4.080 3.905 -0.233 - 4TET C67 133 3.837 3.631 0.158 - 4TET O7 134 3.845 3.510 0.152 - 4TET C68 135 3.753 3.697 0.059 - 4TET C69 136 3.627 3.636 0.020 - 4TET C70 137 3.546 3.709 -0.068 - 4TET C71 138 3.585 3.831 -0.128 - 4TET C72 139 3.501 3.881 -0.235 - 4TET C73 140 3.468 4.020 -0.248 - 4TET C74 141 3.391 4.060 -0.361 - 4TET C75 142 3.350 3.971 -0.461 - 4TET O8 143 3.275 4.026 -0.570 - 4TET C76 144 3.268 3.947 -0.688 - 4TET C77 145 3.390 3.839 -0.442 - 4TET C78 146 3.465 3.792 -0.335 - 4TET C79 147 3.487 4.111 -0.140 - 4TET C80 148 3.545 4.234 -0.170 - 4TET C81 149 3.564 4.325 -0.063 - 4TET C82 150 3.557 4.292 0.073 - 4TET C83 151 3.509 4.162 0.107 - 4TET C84 152 3.472 4.074 -0.002 - 4TET C85 153 3.491 4.117 0.251 - 4TET N4 154 3.605 4.038 0.283 - 4TET C86 155 3.364 4.038 0.279 - 4TET C87 156 3.709 3.890 -0.090 - 4TET C88 157 3.793 3.821 0.002 - 4TET H58 158 3.597 3.545 0.071 - 4TET H59 159 3.457 3.657 -0.100 - 4TET H60 160 3.358 4.163 -0.370 - 4TET H61 161 3.369 3.913 -0.714 - 4TET H62 162 3.226 4.004 -0.772 - 4TET H63 163 3.207 3.860 -0.671 - 4TET H64 164 3.372 3.763 -0.518 - 4TET H65 165 3.489 3.687 -0.323 - 4TET H66 166 3.554 4.270 -0.272 - 4TET H67 167 3.594 4.426 -0.093 - 4TET H68 168 3.588 4.357 0.156 - 4TET H69 169 3.439 3.974 0.023 - 4TET H70 170 3.485 4.204 0.316 - 4TET H71 171 3.598 3.946 0.241 - 4TET H72 172 3.287 4.108 0.245 - 4TET H73 173 3.353 4.021 0.386 - 4TET H74 174 3.366 3.948 0.217 - 4TET H75 175 3.744 3.973 -0.149 - 4TET H76 176 3.894 3.856 0.022 - 5CAP C89 177 3.892 2.943 0.901 - 5CAP O9 178 3.913 2.847 0.792 - 5CAP H77 179 3.896 3.046 0.864 - 5CAP H78 180 3.958 2.929 0.987 - 5CAP H79 181 3.791 2.924 0.939 - 6CAP C90 182 3.853 4.413 0.403 - 6CAP C91 183 3.878 4.267 0.375 - 6CAP C92 184 3.956 4.199 0.488 - 6CAP C93 185 3.952 4.268 0.238 - 6CAP O10 186 3.749 4.212 0.361 - 6CAP C94 187 3.730 4.086 0.315 - 6CAP O11 188 3.817 3.998 0.306 - 6CAP H80 189 3.941 4.477 0.399 - 6CAP H81 190 3.821 4.422 0.507 - 6CAP H82 191 3.774 4.456 0.341 - 6CAP H83 192 3.904 4.193 0.584 - 6CAP H84 193 4.046 4.258 0.510 - 6CAP H85 194 3.990 4.098 0.465 - 6CAP H86 195 3.897 4.324 0.162 - 6CAP H87 196 4.050 4.314 0.254 - 6CAP H88 197 3.973 4.167 0.199 - 4.33966 4.33966 4.33966 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150000.0 - 197 - 1TET C1 1 3.771 2.881 0.683 - 1TET O1 2 3.644 2.857 0.691 - 1TET C2 3 3.839 2.831 0.562 - 1TET C3 4 3.780 2.756 0.463 - 1TET C4 5 3.841 2.706 0.353 - 1TET C5 6 3.979 2.724 0.341 - 1TET C6 7 4.052 2.661 0.230 - 1TET C7 8 4.115 2.738 0.133 - 1TET C8 9 4.170 2.669 0.022 - 1TET C9 10 4.181 2.533 0.013 - 1TET O2 11 4.242 2.469 -0.099 - 1TET C10 12 4.279 2.329 -0.098 - 1TET C11 13 4.121 2.458 0.120 - 1TET C12 14 4.055 2.518 0.229 - 1TET C13 15 4.114 2.889 0.124 - 1TET C14 16 4.228 2.958 0.088 - 1TET C15 17 4.227 3.097 0.068 - 1TET C16 18 4.117 3.168 0.102 - 1TET C17 19 3.993 3.101 0.142 - 1TET C18 20 3.999 2.958 0.152 - 1TET C19 21 3.858 3.172 0.152 - 1TET N1 22 3.830 3.245 0.027 - 1TET C20 23 3.849 3.265 0.280 - 1TET C21 24 4.053 2.788 0.446 - 1TET C22 25 3.979 2.844 0.549 - 1TET H1 26 3.675 2.725 0.457 - 1TET H2 27 3.779 2.649 0.285 - 1TET H3 28 4.205 2.734 -0.059 - 1TET H4 29 4.328 2.299 -0.004 - 1TET H5 30 4.348 2.322 -0.182 - 1TET H6 31 4.197 2.257 -0.103 - 1TET H7 32 4.125 2.349 0.114 - 1TET H8 33 4.012 2.455 0.305 - 1TET H9 34 4.326 2.910 0.084 - 1TET H10 35 4.318 3.152 0.043 - 1TET H11 36 4.121 3.275 0.083 - 1TET H12 37 3.910 2.903 0.181 - 1TET H13 38 3.780 3.098 0.173 - 1TET H14 39 3.833 3.347 0.031 - 1TET H15 40 3.932 3.335 0.279 - 1TET H16 41 3.847 3.207 0.373 - 1TET H17 42 3.755 3.322 0.272 - 1TET H18 43 4.159 2.805 0.436 - 1TET H19 44 4.031 2.901 0.625 - 2TET C23 45 3.792 3.189 -0.090 - 2TET O3 46 3.756 3.072 -0.086 - 2TET C24 47 3.752 3.266 -0.210 - 2TET C25 48 3.779 3.402 -0.227 - 2TET C26 49 3.733 3.472 -0.344 - 2TET C27 50 3.661 3.407 -0.451 - 2TET C28 51 3.612 3.478 -0.569 - 2TET C29 52 3.700 3.548 -0.653 - 2TET C30 53 3.637 3.613 -0.762 - 2TET C31 54 3.503 3.593 -0.797 - 2TET O4 55 3.439 3.641 -0.910 - 2TET C32 56 3.521 3.715 -0.999 - 2TET C33 57 3.416 3.520 -0.708 - 2TET C34 58 3.472 3.471 -0.591 - 2TET C35 59 3.839 3.555 -0.633 - 2TET C36 60 3.916 3.438 -0.628 - 2TET C37 61 4.052 3.439 -0.637 - 2TET C38 62 4.125 3.554 -0.644 - 2TET C39 63 4.050 3.676 -0.646 - 2TET C40 64 3.911 3.676 -0.638 - 2TET C41 65 4.127 3.808 -0.647 - 2TET N2 66 4.150 3.858 -0.513 - 2TET C42 67 4.056 3.905 -0.738 - 2TET C43 68 3.630 3.270 -0.425 - 2TET C44 69 3.670 3.205 -0.310 - 2TET H20 70 3.839 3.460 -0.159 - 2TET H21 71 3.762 3.577 -0.347 - 2TET H22 72 3.704 3.670 -0.825 - 2TET H23 73 3.468 3.747 -1.090 - 2TET H24 74 3.607 3.659 -1.036 - 2TET H25 75 3.564 3.799 -0.942 - 2TET H26 76 3.311 3.510 -0.732 - 2TET H27 77 3.408 3.417 -0.523 - 2TET H28 78 3.874 3.337 -0.632 - 2TET H29 79 4.100 3.342 -0.627 - 2TET H30 80 4.233 3.546 -0.647 - 2TET H31 81 3.859 3.771 -0.649 - 2TET H32 82 4.224 3.800 -0.697 - 2TET H33 83 4.076 3.837 -0.446 - 2TET H34 84 3.963 3.945 -0.698 - 2TET H35 85 4.033 3.853 -0.832 - 2TET H36 86 4.121 3.989 -0.762 - 2TET H37 87 3.575 3.217 -0.503 - 2TET H38 88 3.650 3.101 -0.293 - 3TET C45 89 4.254 3.944 -0.473 - 3TET O5 90 4.331 3.985 -0.566 - 3TET C46 91 4.276 3.996 -0.336 - 3TET C47 92 4.183 3.970 -0.233 - 3TET C48 93 4.202 4.019 -0.105 - 3TET C49 94 4.311 4.100 -0.072 - 3TET C50 95 4.329 4.162 0.061 - 3TET C51 96 4.326 4.092 0.183 - 3TET C52 97 4.336 4.155 0.305 - 3TET C53 98 4.359 4.291 0.315 - 3TET O6 99 4.388 4.364 0.430 - 3TET C54 100 4.386 4.306 0.558 - 3TET C55 101 4.357 4.361 0.194 - 3TET C56 102 4.339 4.299 0.071 - 3TET C57 103 4.317 3.944 0.187 - 3TET C58 104 4.434 3.867 0.149 - 3TET C59 105 4.437 3.726 0.152 - 3TET C60 106 4.324 3.665 0.200 - 3TET C61 107 4.208 3.730 0.252 - 3TET C62 108 4.211 3.873 0.242 - 3TET C63 109 4.081 3.652 0.282 - 3TET N3 110 3.973 3.711 0.204 - 3TET C64 111 4.032 3.675 0.426 - 3TET C65 112 4.402 4.131 -0.173 - 3TET C66 113 4.384 4.084 -0.303 - 3TET H39 114 4.094 3.909 -0.249 - 3TET H40 115 4.125 4.010 -0.030 - 3TET H41 116 4.315 4.097 0.394 - 3TET H42 117 4.448 4.216 0.561 - 3TET H43 118 4.283 4.278 0.583 - 3TET H44 119 4.422 4.376 0.633 - 3TET H45 120 4.379 4.467 0.204 - 3TET H46 121 4.325 4.353 -0.022 - 3TET H47 122 4.526 3.919 0.123 - 3TET H48 123 4.518 3.664 0.117 - 3TET H49 124 4.313 3.559 0.181 - 3TET H50 125 4.124 3.925 0.283 - 3TET H51 126 4.094 3.545 0.267 - 3TET H52 127 3.953 3.809 0.219 - 3TET H53 128 3.953 3.605 0.455 - 3TET H54 129 3.992 3.774 0.450 - 3TET H55 130 4.111 3.651 0.499 - 3TET H56 131 4.490 4.191 -0.152 - 3TET H57 132 4.446 4.113 -0.387 - 4TET C67 133 3.900 3.643 0.109 - 4TET O7 134 3.921 3.526 0.089 - 4TET C68 135 3.797 3.711 0.029 - 4TET C69 136 3.675 3.646 0.001 - 4TET C70 137 3.589 3.706 -0.094 - 4TET C71 138 3.619 3.825 -0.156 - 4TET C72 139 3.526 3.877 -0.261 - 4TET C73 140 3.464 4.006 -0.241 - 4TET C74 141 3.376 4.043 -0.344 - 4TET C75 142 3.358 3.968 -0.458 - 4TET O8 143 3.271 4.018 -0.554 - 4TET C76 144 3.252 3.934 -0.668 - 4TET C77 145 3.420 3.845 -0.467 - 4TET C78 146 3.503 3.801 -0.370 - 4TET C79 147 3.472 4.094 -0.120 - 4TET C80 148 3.489 4.239 -0.131 - 4TET C81 149 3.508 4.321 -0.021 - 4TET C82 150 3.514 4.259 0.100 - 4TET C83 151 3.509 4.120 0.120 - 4TET C84 152 3.472 4.037 0.013 - 4TET C85 153 3.529 4.060 0.256 - 4TET N4 154 3.652 3.987 0.247 - 4TET C86 155 3.420 3.963 0.301 - 4TET C87 156 3.735 3.894 -0.120 - 4TET C88 157 3.828 3.837 -0.028 - 4TET H58 158 3.658 3.549 0.046 - 4TET H59 159 3.496 3.663 -0.128 - 4TET H60 160 3.318 4.135 -0.335 - 4TET H61 161 3.213 3.833 -0.649 - 4TET H62 162 3.349 3.924 -0.716 - 4TET H63 163 3.183 3.984 -0.737 - 4TET H64 164 3.407 3.785 -0.557 - 4TET H65 165 3.545 3.702 -0.379 - 4TET H66 166 3.470 4.293 -0.222 - 4TET H67 167 3.519 4.429 -0.026 - 4TET H68 168 3.534 4.328 0.181 - 4TET H69 169 3.461 3.929 0.020 - 4TET H70 170 3.529 4.139 0.330 - 4TET H71 171 3.655 3.906 0.187 - 4TET H72 172 3.434 3.868 0.247 - 4TET H73 173 3.324 4.004 0.269 - 4TET H74 174 3.422 3.933 0.406 - 4TET H75 175 3.756 3.987 -0.171 - 4TET H76 176 3.924 3.886 -0.018 - 5CAP C89 177 3.788 2.962 0.908 - 5CAP O9 178 3.844 2.939 0.780 - 5CAP H77 179 3.748 2.873 0.959 - 5CAP H78 180 3.713 3.042 0.900 - 5CAP H79 181 3.873 2.992 0.969 - 6CAP C90 182 3.824 4.328 0.493 - 6CAP C91 183 3.879 4.202 0.423 - 6CAP C92 184 3.932 4.116 0.540 - 6CAP C93 185 3.986 4.252 0.321 - 6CAP O10 186 3.764 4.156 0.361 - 6CAP C94 187 3.767 4.036 0.302 - 6CAP O11 188 3.866 3.968 0.280 - 6CAP H80 189 3.738 4.305 0.557 - 6CAP H81 190 3.784 4.403 0.424 - 6CAP H82 191 3.896 4.376 0.561 - 6CAP H83 192 3.996 4.173 0.607 - 6CAP H84 193 3.979 4.023 0.505 - 6CAP H85 194 3.843 4.076 0.588 - 6CAP H86 195 4.051 4.327 0.369 - 6CAP H87 196 4.041 4.169 0.275 - 6CAP H88 197 3.939 4.302 0.236 - 4.33294 4.33294 4.33294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154000.0 - 197 - 1TET C1 1 4.322 3.014 0.724 - 1TET O1 2 4.437 2.991 0.770 - 1TET C2 3 4.277 2.933 0.613 - 1TET C3 4 4.357 2.827 0.564 - 1TET C4 5 4.309 2.748 0.453 - 1TET C5 6 4.176 2.772 0.402 - 1TET C6 7 4.132 2.678 0.293 - 1TET C7 8 4.070 2.726 0.170 - 1TET C8 9 4.013 2.638 0.081 - 1TET C9 10 4.024 2.501 0.102 - 1TET O2 11 3.985 2.406 0.014 - 1TET C10 12 3.915 2.436 -0.118 - 1TET C11 13 4.093 2.452 0.212 - 1TET C12 14 4.143 2.543 0.310 - 1TET C13 15 4.057 2.873 0.142 - 1TET C14 16 4.163 2.959 0.141 - 1TET C15 17 4.148 3.100 0.136 - 1TET C16 18 4.018 3.148 0.124 - 1TET C17 19 3.910 3.064 0.118 - 1TET C18 20 3.931 2.920 0.139 - 1TET C19 21 3.770 3.118 0.092 - 1TET N1 22 3.770 3.198 -0.029 - 1TET C20 23 3.723 3.208 0.209 - 1TET C21 24 4.100 2.883 0.450 - 1TET C22 25 4.151 2.955 0.552 - 1TET H1 26 4.452 2.798 0.608 - 1TET H2 27 4.373 2.671 0.414 - 1TET H3 28 3.964 2.678 -0.008 - 1TET H4 29 3.987 2.499 -0.173 - 1TET H5 30 3.821 2.488 -0.098 - 1TET H6 31 3.905 2.338 -0.165 - 1TET H7 32 4.110 2.346 0.228 - 1TET H8 33 4.203 2.497 0.388 - 1TET H9 34 4.263 2.917 0.141 - 1TET H10 35 4.231 3.168 0.129 - 1TET H11 36 3.997 3.253 0.106 - 1TET H12 37 3.846 2.854 0.146 - 1TET H13 38 3.693 3.040 0.095 - 1TET H14 39 3.819 3.288 -0.027 - 1TET H15 40 3.624 3.249 0.182 - 1TET H16 41 3.800 3.282 0.234 - 1TET H17 42 3.709 3.139 0.292 - 1TET H18 43 3.999 2.888 0.410 - 1TET H19 44 4.101 3.045 0.587 - 2TET C23 45 3.692 3.171 -0.145 - 2TET O3 46 3.613 3.081 -0.140 - 2TET C24 47 3.682 3.257 -0.265 - 2TET C25 48 3.618 3.208 -0.379 - 2TET C26 49 3.598 3.292 -0.485 - 2TET C27 50 3.642 3.425 -0.482 - 2TET C28 51 3.613 3.521 -0.596 - 2TET C29 52 3.720 3.594 -0.661 - 2TET C30 53 3.684 3.683 -0.772 - 2TET C31 54 3.555 3.691 -0.818 - 2TET O4 55 3.516 3.765 -0.923 - 2TET C32 56 3.614 3.803 -1.018 - 2TET C33 57 3.457 3.617 -0.749 - 2TET C34 58 3.481 3.527 -0.644 - 2TET C35 59 3.859 3.589 -0.626 - 2TET C36 60 3.927 3.469 -0.607 - 2TET C37 61 4.063 3.463 -0.573 - 2TET C38 62 4.137 3.582 -0.570 - 2TET C39 63 4.077 3.698 -0.604 - 2TET C40 64 3.938 3.700 -0.624 - 2TET C41 65 4.166 3.826 -0.614 - 2TET N2 66 4.176 3.889 -0.484 - 2TET C42 67 4.141 3.927 -0.730 - 2TET C43 68 3.707 3.468 -0.369 - 2TET C44 69 3.729 3.386 -0.263 - 2TET H20 70 3.585 3.105 -0.378 - 2TET H21 71 3.541 3.253 -0.569 - 2TET H22 72 3.761 3.743 -0.821 - 2TET H23 73 3.572 3.818 -1.119 - 2TET H24 74 3.691 3.727 -1.034 - 2TET H25 75 3.657 3.898 -0.986 - 2TET H26 76 3.361 3.628 -0.797 - 2TET H27 77 3.396 3.480 -0.595 - 2TET H28 78 3.872 3.375 -0.603 - 2TET H29 79 4.115 3.370 -0.552 - 2TET H30 80 4.240 3.572 -0.537 - 2TET H31 81 3.893 3.797 -0.648 - 2TET H32 82 4.262 3.784 -0.647 - 2TET H33 83 4.106 3.864 -0.414 - 2TET H34 84 4.129 3.876 -0.826 - 2TET H35 85 4.221 3.999 -0.745 - 2TET H36 86 4.052 3.980 -0.694 - 2TET H37 87 3.742 3.571 -0.372 - 2TET H38 88 3.784 3.429 -0.181 - 3TET C45 89 4.289 3.943 -0.427 - 3TET O5 90 4.384 3.986 -0.494 - 3TET C46 91 4.297 3.968 -0.279 - 3TET C47 92 4.418 4.011 -0.224 - 3TET C48 93 4.421 4.036 -0.087 - 3TET C49 94 4.309 4.027 -0.005 - 3TET C50 95 4.318 4.062 0.137 - 3TET C51 96 4.267 3.970 0.235 - 3TET C52 97 4.263 4.019 0.364 - 3TET C53 98 4.308 4.143 0.409 - 3TET O6 99 4.291 4.175 0.545 - 3TET C54 100 4.323 4.308 0.588 - 3TET C55 101 4.363 4.226 0.309 - 3TET C56 102 4.367 4.185 0.177 - 3TET C57 103 4.244 3.829 0.205 - 3TET C58 104 4.326 3.747 0.124 - 3TET C59 105 4.294 3.615 0.099 - 3TET C60 106 4.183 3.556 0.150 - 3TET C61 107 4.101 3.635 0.237 - 3TET C62 108 4.132 3.768 0.262 - 3TET C63 109 3.971 3.576 0.281 - 3TET N3 110 3.867 3.640 0.199 - 3TET C64 111 3.946 3.607 0.430 - 3TET C65 112 4.193 3.982 -0.063 - 3TET C66 113 4.184 3.950 -0.199 - 3TET H39 114 4.505 4.016 -0.288 - 3TET H40 115 4.521 4.058 -0.051 - 3TET H41 116 4.222 3.956 0.443 - 3TET H42 117 4.418 4.341 0.544 - 3TET H43 118 4.312 4.318 0.697 - 3TET H44 119 4.259 4.384 0.542 - 3TET H45 120 4.396 4.326 0.333 - 3TET H46 121 4.408 4.252 0.102 - 3TET H47 122 4.415 3.797 0.087 - 3TET H48 123 4.373 3.568 0.042 - 3TET H49 124 4.166 3.453 0.125 - 3TET H50 125 4.061 3.836 0.306 - 3TET H51 126 3.969 3.467 0.269 - 3TET H52 127 3.832 3.731 0.231 - 3TET H53 128 4.033 3.572 0.487 - 3TET H54 129 3.865 3.543 0.463 - 3TET H55 130 3.924 3.712 0.450 - 3TET H56 131 4.103 3.974 -0.002 - 3TET H57 132 4.093 3.914 -0.244 - 4TET C67 133 3.826 3.598 0.074 - 4TET O7 134 3.883 3.499 0.029 - 4TET C68 135 3.735 3.675 -0.003 - 4TET C69 136 3.616 3.616 -0.051 - 4TET C70 137 3.539 3.689 -0.143 - 4TET C71 138 3.579 3.819 -0.185 - 4TET C72 139 3.492 3.886 -0.282 - 4TET C73 140 3.453 4.023 -0.272 - 4TET C74 141 3.378 4.078 -0.374 - 4TET C75 142 3.348 4.013 -0.495 - 4TET O8 143 3.276 4.089 -0.586 - 4TET C76 144 3.321 4.073 -0.720 - 4TET C77 145 3.392 3.882 -0.507 - 4TET C78 146 3.460 3.819 -0.402 - 4TET C79 147 3.475 4.102 -0.156 - 4TET C80 148 3.543 4.228 -0.168 - 4TET C81 149 3.578 4.297 -0.055 - 4TET C82 150 3.546 4.248 0.071 - 4TET C83 151 3.481 4.126 0.085 - 4TET C84 152 3.439 4.059 -0.034 - 4TET C85 153 3.453 4.073 0.223 - 4TET N4 154 3.548 3.960 0.245 - 4TET C86 155 3.316 4.022 0.245 - 4TET C87 156 3.694 3.876 -0.127 - 4TET C88 157 3.770 3.806 -0.037 - 4TET H58 158 3.581 3.516 -0.024 - 4TET H59 159 3.452 3.631 -0.174 - 4TET H60 160 3.339 4.179 -0.373 - 4TET H61 161 3.269 4.143 -0.784 - 4TET H62 162 3.293 3.972 -0.752 - 4TET H63 163 3.428 4.086 -0.730 - 4TET H64 164 3.378 3.817 -0.593 - 4TET H65 165 3.494 3.718 -0.421 - 4TET H66 166 3.577 4.262 -0.265 - 4TET H67 167 3.613 4.399 -0.063 - 4TET H68 168 3.573 4.305 0.160 - 4TET H69 169 3.388 3.964 -0.023 - 4TET H70 170 3.460 4.157 0.293 - 4TET H71 171 3.552 3.886 0.177 - 4TET H72 172 3.303 3.993 0.350 - 4TET H73 173 3.292 3.937 0.179 - 4TET H74 174 3.250 4.106 0.221 - 4TET H75 175 3.727 3.976 -0.152 - 4TET H76 176 3.861 3.856 -0.003 - 5CAP C89 177 4.286 3.200 0.863 - 5CAP O9 178 4.236 3.104 0.772 - 5CAP H77 179 4.313 3.156 0.960 - 5CAP H78 180 4.216 3.281 0.887 - 5CAP H79 181 4.374 3.254 0.826 - 6CAP C90 182 3.931 4.150 0.303 - 6CAP C91 183 3.818 4.143 0.411 - 6CAP C92 184 3.798 4.289 0.458 - 6CAP C93 185 3.866 4.061 0.534 - 6CAP O10 186 3.693 4.097 0.363 - 6CAP C94 187 3.674 3.981 0.303 - 6CAP O11 188 3.752 3.892 0.298 - 6CAP H80 189 4.021 4.197 0.342 - 6CAP H81 190 3.894 4.208 0.218 - 6CAP H82 191 3.958 4.051 0.264 - 6CAP H83 192 3.712 4.295 0.525 - 6CAP H84 193 3.763 4.349 0.373 - 6CAP H85 194 3.890 4.334 0.498 - 6CAP H86 195 3.956 4.102 0.581 - 6CAP H87 196 3.788 4.055 0.610 - 6CAP H88 197 3.883 3.960 0.496 - 4.33200 4.33200 4.33200 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158000.0 - 197 - 1TET C1 1 3.841 2.801 0.699 - 1TET O1 2 3.832 2.905 0.763 - 1TET C2 3 3.927 2.799 0.575 - 1TET C3 4 4.027 2.894 0.556 - 1TET C4 5 4.109 2.880 0.442 - 1TET C5 6 4.097 2.777 0.346 - 1TET C6 7 4.195 2.764 0.241 - 1TET C7 8 4.233 2.865 0.144 - 1TET C8 9 4.330 2.839 0.043 - 1TET C9 10 4.393 2.713 0.036 - 1TET O2 11 4.478 2.676 -0.058 - 1TET C10 12 4.483 2.758 -0.177 - 1TET C11 13 4.359 2.620 0.133 - 1TET C12 14 4.264 2.642 0.233 - 1TET C13 15 4.172 2.999 0.136 - 1TET C14 16 4.243 3.115 0.096 - 1TET C15 17 4.176 3.237 0.072 - 1TET C16 18 4.038 3.247 0.094 - 1TET C17 19 3.968 3.136 0.131 - 1TET C18 20 4.030 3.016 0.153 - 1TET C19 21 3.819 3.152 0.147 - 1TET N1 22 3.749 3.222 0.040 - 1TET C20 23 3.785 3.213 0.285 - 1TET C21 24 3.989 2.694 0.366 - 1TET C22 25 3.909 2.697 0.476 - 1TET H1 26 4.039 2.975 0.627 - 1TET H2 27 4.188 2.954 0.427 - 1TET H3 28 4.348 2.910 -0.038 - 1TET H4 29 4.383 2.774 -0.218 - 1TET H5 30 4.534 2.707 -0.260 - 1TET H6 31 4.526 2.855 -0.154 - 1TET H7 32 4.408 2.524 0.123 - 1TET H8 33 4.246 2.566 0.308 - 1TET H9 34 4.352 3.111 0.092 - 1TET H10 35 4.228 3.326 0.038 - 1TET H11 36 3.998 3.348 0.082 - 1TET H12 37 3.967 2.930 0.174 - 1TET H13 38 3.780 3.049 0.147 - 1TET H14 39 3.770 3.322 0.032 - 1TET H15 40 3.814 3.317 0.289 - 1TET H16 41 3.829 3.161 0.372 - 1TET H17 42 3.678 3.198 0.301 - 1TET H18 43 3.977 2.610 0.299 - 1TET H19 44 3.837 2.616 0.491 - 2TET C23 45 3.684 3.168 -0.072 - 2TET O3 46 3.672 3.045 -0.074 - 2TET C24 47 3.657 3.244 -0.188 - 2TET C25 48 3.699 3.380 -0.209 - 2TET C26 49 3.664 3.450 -0.319 - 2TET C27 50 3.576 3.397 -0.417 - 2TET C28 51 3.536 3.475 -0.533 - 2TET C29 52 3.628 3.537 -0.627 - 2TET C30 53 3.576 3.619 -0.728 - 2TET C31 54 3.439 3.640 -0.745 - 2TET O4 55 3.379 3.719 -0.841 - 2TET C32 56 3.447 3.729 -0.965 - 2TET C33 57 3.351 3.578 -0.658 - 2TET C34 58 3.398 3.499 -0.555 - 2TET C35 59 3.770 3.516 -0.611 - 2TET C36 60 3.826 3.386 -0.591 - 2TET C37 61 3.963 3.377 -0.582 - 2TET C38 62 4.045 3.491 -0.577 - 2TET C39 63 3.994 3.618 -0.611 - 2TET C40 64 3.853 3.626 -0.619 - 2TET C41 65 4.094 3.739 -0.621 - 2TET N2 66 4.121 3.792 -0.485 - 2TET C42 67 4.038 3.846 -0.717 - 2TET C43 68 3.536 3.260 -0.402 - 2TET C44 69 3.573 3.187 -0.288 - 2TET H20 70 3.765 3.429 -0.138 - 2TET H21 71 3.706 3.548 -0.336 - 2TET H22 72 3.644 3.673 -0.793 - 2TET H23 73 3.485 3.630 -0.993 - 2TET H24 74 3.536 3.791 -0.951 - 2TET H25 75 3.381 3.775 -1.039 - 2TET H26 76 3.245 3.596 -0.670 - 2TET H27 77 3.325 3.460 -0.484 - 2TET H28 78 3.760 3.300 -0.581 - 2TET H29 79 4.009 3.279 -0.581 - 2TET H30 80 4.149 3.465 -0.556 - 2TET H31 81 3.819 3.724 -0.653 - 2TET H32 82 4.192 3.710 -0.663 - 2TET H33 83 4.046 3.840 -0.436 - 2TET H34 84 4.017 3.808 -0.817 - 2TET H35 85 4.111 3.927 -0.725 - 2TET H36 86 3.953 3.899 -0.675 - 2TET H37 87 3.472 3.215 -0.477 - 2TET H38 88 3.539 3.085 -0.275 - 3TET C45 89 4.239 3.761 -0.411 - 3TET O5 90 4.323 3.692 -0.456 - 3TET C46 91 4.257 3.819 -0.270 - 3TET C47 92 4.355 3.768 -0.187 - 3TET C48 93 4.384 3.829 -0.066 - 3TET C49 94 4.300 3.926 -0.016 - 3TET C50 95 4.324 3.991 0.112 - 3TET C51 96 4.327 3.928 0.237 - 3TET C52 97 4.344 4.004 0.350 - 3TET C53 98 4.360 4.140 0.343 - 3TET O6 99 4.360 4.210 0.463 - 3TET C54 100 4.361 4.354 0.463 - 3TET C55 101 4.365 4.206 0.222 - 3TET C56 102 4.345 4.130 0.103 - 3TET C57 103 4.295 3.791 0.270 - 3TET C58 104 4.385 3.696 0.297 - 3TET C59 105 4.350 3.565 0.326 - 3TET C60 106 4.210 3.538 0.333 - 3TET C61 107 4.115 3.636 0.313 - 3TET C62 108 4.160 3.757 0.272 - 3TET C63 109 3.968 3.600 0.308 - 3TET N3 110 3.894 3.679 0.211 - 3TET C64 111 3.896 3.624 0.443 - 3TET C65 112 4.198 3.981 -0.100 - 3TET C66 113 4.174 3.929 -0.230 - 3TET H39 114 4.416 3.690 -0.234 - 3TET H40 115 4.469 3.787 -0.012 - 3TET H41 116 4.329 3.960 0.449 - 3TET H42 117 4.342 4.384 0.566 - 3TET H43 118 4.283 4.398 0.401 - 3TET H44 119 4.455 4.394 0.425 - 3TET H45 120 4.377 4.313 0.215 - 3TET H46 121 4.349 4.167 0.001 - 3TET H47 122 4.489 3.727 0.294 - 3TET H48 123 4.415 3.481 0.348 - 3TET H49 124 4.179 3.434 0.347 - 3TET H50 125 4.094 3.840 0.242 - 3TET H51 126 3.952 3.495 0.282 - 3TET H52 127 3.894 3.780 0.224 - 3TET H53 128 3.788 3.613 0.434 - 3TET H54 129 3.912 3.727 0.479 - 3TET H55 130 3.933 3.547 0.511 - 3TET H56 131 4.136 4.060 -0.058 - 3TET H57 132 4.100 3.978 -0.292 - 4TET C67 133 3.812 3.629 0.112 - 4TET O7 134 3.792 3.512 0.111 - 4TET C68 135 3.740 3.723 0.029 - 4TET C69 136 3.620 3.688 -0.031 - 4TET C70 137 3.564 3.769 -0.124 - 4TET C71 138 3.623 3.885 -0.171 - 4TET C72 139 3.560 3.962 -0.287 - 4TET C73 140 3.541 4.102 -0.292 - 4TET C74 141 3.485 4.163 -0.408 - 4TET C75 142 3.451 4.083 -0.518 - 4TET O8 143 3.407 4.150 -0.629 - 4TET C76 144 3.327 4.075 -0.725 - 4TET C77 145 3.472 3.945 -0.515 - 4TET C78 146 3.526 3.881 -0.398 - 4TET C79 147 3.580 4.178 -0.169 - 4TET C80 148 3.665 4.287 -0.174 - 4TET C81 149 3.708 4.353 -0.056 - 4TET C82 150 3.654 4.312 0.067 - 4TET C83 151 3.564 4.208 0.074 - 4TET C84 152 3.520 4.149 -0.047 - 4TET C85 153 3.519 4.162 0.208 - 4TET N4 154 3.600 4.042 0.247 - 4TET C86 155 3.369 4.137 0.212 - 4TET C87 156 3.747 3.919 -0.113 - 4TET C88 157 3.805 3.843 -0.011 - 4TET H58 158 3.568 3.596 -0.006 - 4TET H59 159 3.473 3.740 -0.175 - 4TET H60 160 3.485 4.271 -0.410 - 4TET H61 161 3.260 4.135 -0.786 - 4TET H62 162 3.264 4.007 -0.666 - 4TET H63 163 3.391 4.014 -0.791 - 4TET H64 164 3.455 3.878 -0.599 - 4TET H65 165 3.531 3.773 -0.389 - 4TET H66 166 3.715 4.312 -0.268 - 4TET H67 167 3.775 4.438 -0.049 - 4TET H68 168 3.673 4.372 0.155 - 4TET H69 169 3.452 4.065 -0.053 - 4TET H70 170 3.530 4.236 0.289 - 4TET H71 171 3.591 3.959 0.187 - 4TET H72 172 3.343 4.055 0.142 - 4TET H73 173 3.309 4.227 0.194 - 4TET H74 174 3.344 4.101 0.312 - 4TET H75 175 3.794 4.008 -0.153 - 4TET H76 176 3.901 3.867 0.034 - 5CAP C89 177 3.680 2.684 0.842 - 5CAP O9 178 3.773 2.685 0.730 - 5CAP H77 179 3.659 2.786 0.873 - 5CAP H78 180 3.714 2.630 0.931 - 5CAP H79 181 3.591 2.639 0.796 - 6CAP C90 182 3.910 4.341 0.377 - 6CAP C91 183 3.912 4.189 0.356 - 6CAP C92 184 3.979 4.121 0.470 - 6CAP C93 185 3.993 4.159 0.223 - 6CAP O10 186 3.770 4.164 0.345 - 6CAP C94 187 3.730 4.046 0.294 - 6CAP O11 188 3.799 3.944 0.289 - 6CAP H80 189 4.011 4.382 0.371 - 6CAP H81 190 3.868 4.365 0.475 - 6CAP H82 191 3.853 4.391 0.298 - 6CAP H83 192 4.021 4.022 0.457 - 6CAP H84 193 3.906 4.115 0.552 - 6CAP H85 194 4.066 4.180 0.501 - 6CAP H86 195 3.944 4.196 0.133 - 6CAP H87 196 4.088 4.214 0.221 - 6CAP H88 197 4.015 4.052 0.216 - 4.32280 4.32280 4.32280 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162000.0 - 197 - 1TET C1 1 3.752 2.972 0.614 - 1TET O1 2 3.630 2.962 0.617 - 1TET C2 3 3.826 2.880 0.524 - 1TET C3 4 3.969 2.883 0.512 - 1TET C4 5 4.035 2.802 0.413 - 1TET C5 6 3.959 2.724 0.324 - 1TET C6 7 4.026 2.647 0.220 - 1TET C7 8 4.105 2.714 0.126 - 1TET C8 9 4.169 2.641 0.020 - 1TET C9 10 4.154 2.504 0.006 - 1TET O2 11 4.211 2.445 -0.102 - 1TET C10 12 4.137 2.334 -0.157 - 1TET C11 13 4.073 2.440 0.104 - 1TET C12 14 4.006 2.513 0.206 - 1TET C13 15 4.113 2.865 0.118 - 1TET C14 16 4.238 2.933 0.104 - 1TET C15 17 4.240 3.071 0.098 - 1TET C16 18 4.124 3.147 0.113 - 1TET C17 19 4.002 3.083 0.129 - 1TET C18 20 3.997 2.942 0.126 - 1TET C19 21 3.871 3.155 0.142 - 1TET N1 22 3.850 3.247 0.026 - 1TET C20 23 3.876 3.246 0.263 - 1TET C21 24 3.826 2.707 0.352 - 1TET C22 25 3.759 2.783 0.449 - 1TET H1 26 4.027 2.953 0.570 - 1TET H2 27 4.142 2.818 0.406 - 1TET H3 28 4.232 2.691 -0.053 - 1TET H4 29 4.199 2.283 -0.230 - 1TET H5 30 4.037 2.362 -0.191 - 1TET H6 31 4.120 2.252 -0.086 - 1TET H7 32 4.044 2.338 0.085 - 1TET H8 33 3.957 2.458 0.286 - 1TET H9 34 4.335 2.884 0.096 - 1TET H10 35 4.337 3.119 0.091 - 1TET H11 36 4.134 3.255 0.110 - 1TET H12 37 3.903 2.891 0.141 - 1TET H13 38 3.785 3.087 0.150 - 1TET H14 39 3.892 3.340 0.025 - 1TET H15 40 3.971 3.300 0.262 - 1TET H16 41 3.868 3.191 0.358 - 1TET H17 42 3.792 3.316 0.262 - 1TET H18 43 3.762 2.640 0.293 - 1TET H19 44 3.651 2.772 0.461 - 2TET C23 45 3.811 3.196 -0.095 - 2TET O3 46 3.788 3.074 -0.101 - 2TET C24 47 3.793 3.277 -0.217 - 2TET C25 48 3.819 3.415 -0.218 - 2TET C26 49 3.799 3.490 -0.339 - 2TET C27 50 3.763 3.424 -0.458 - 2TET C28 51 3.728 3.501 -0.575 - 2TET C29 52 3.822 3.553 -0.672 - 2TET C30 53 3.777 3.644 -0.775 - 2TET C31 54 3.639 3.665 -0.793 - 2TET O4 55 3.589 3.746 -0.897 - 2TET C32 56 3.659 3.863 -0.945 - 2TET C33 57 3.553 3.606 -0.708 - 2TET C34 58 3.600 3.532 -0.596 - 2TET C35 59 3.966 3.523 -0.659 - 2TET C36 60 4.004 3.388 -0.635 - 2TET C37 61 4.138 3.357 -0.608 - 2TET C38 62 4.243 3.452 -0.628 - 2TET C39 63 4.212 3.581 -0.672 - 2TET C40 64 4.071 3.617 -0.669 - 2TET C41 65 4.321 3.681 -0.699 - 2TET N2 66 4.305 3.780 -0.596 - 2TET C42 67 4.303 3.748 -0.829 - 2TET C43 68 3.731 3.291 -0.450 - 2TET C44 69 3.752 3.214 -0.336 - 2TET H20 70 3.849 3.468 -0.128 - 2TET H21 71 3.817 3.598 -0.333 - 2TET H22 72 3.857 3.683 -0.836 - 2TET H23 73 3.686 3.933 -0.866 - 2TET H24 74 3.589 3.920 -1.007 - 2TET H25 75 3.748 3.837 -1.003 - 2TET H26 76 3.447 3.624 -0.716 - 2TET H27 77 3.533 3.504 -0.514 - 2TET H28 78 3.926 3.314 -0.620 - 2TET H29 79 4.162 3.255 -0.579 - 2TET H30 80 4.346 3.419 -0.626 - 2TET H31 81 4.041 3.720 -0.686 - 2TET H32 82 4.418 3.632 -0.695 - 2TET H33 83 4.224 3.775 -0.535 - 2TET H34 84 4.211 3.807 -0.838 - 2TET H35 85 4.307 3.671 -0.908 - 2TET H36 86 4.394 3.805 -0.847 - 2TET H37 87 3.690 3.250 -0.542 - 2TET H38 88 3.748 3.106 -0.345 - 3TET C45 89 4.405 3.846 -0.528 - 3TET O5 90 4.511 3.849 -0.577 - 3TET C46 91 4.385 3.922 -0.406 - 3TET C47 92 4.489 4.003 -0.350 - 3TET C48 93 4.478 4.075 -0.231 - 3TET C49 94 4.361 4.071 -0.164 - 3TET C50 95 4.340 4.145 -0.037 - 3TET C51 96 4.310 4.084 0.083 - 3TET C52 97 4.278 4.167 0.194 - 3TET C53 98 4.279 4.303 0.184 - 3TET O6 99 4.246 4.380 0.292 - 3TET C54 100 4.188 4.515 0.274 - 3TET C55 101 4.320 4.368 0.064 - 3TET C56 102 4.345 4.283 -0.045 - 3TET C57 103 4.299 3.937 0.104 - 3TET C58 104 4.402 3.849 0.059 - 3TET C59 105 4.388 3.713 0.064 - 3TET C60 106 4.277 3.655 0.130 - 3TET C61 107 4.183 3.742 0.192 - 3TET C62 108 4.189 3.877 0.167 - 3TET C63 109 4.071 3.682 0.282 - 3TET N3 110 3.942 3.707 0.223 - 3TET C64 111 4.070 3.746 0.422 - 3TET C65 112 4.249 3.990 -0.220 - 3TET C66 113 4.265 3.911 -0.331 - 3TET H39 114 4.584 4.005 -0.401 - 3TET H40 115 4.565 4.130 -0.198 - 3TET H41 116 4.259 4.119 0.288 - 3TET H42 117 4.137 4.531 0.178 - 3TET H43 118 4.262 4.595 0.280 - 3TET H44 119 4.114 4.533 0.352 - 3TET H45 120 4.323 4.476 0.064 - 3TET H46 121 4.380 4.339 -0.131 - 3TET H47 122 4.488 3.897 0.011 - 3TET H48 123 4.456 3.642 0.017 - 3TET H49 124 4.269 3.548 0.147 - 3TET H50 125 4.109 3.943 0.202 - 3TET H51 126 4.099 3.577 0.293 - 3TET H52 127 3.897 3.796 0.245 - 3TET H53 128 4.094 3.852 0.412 - 3TET H54 129 4.145 3.699 0.485 - 3TET H55 130 3.975 3.731 0.474 - 3TET H56 131 4.155 3.981 -0.168 - 3TET H57 132 4.186 3.849 -0.370 - 4TET C67 133 3.881 3.623 0.139 - 4TET O7 134 3.915 3.514 0.109 - 4TET C68 135 3.772 3.686 0.064 - 4TET C69 136 3.653 3.612 0.042 - 4TET C70 137 3.544 3.664 -0.032 - 4TET C71 138 3.554 3.795 -0.085 - 4TET C72 139 3.431 3.842 -0.158 - 4TET C73 140 3.362 3.961 -0.126 - 4TET C74 141 3.261 3.993 -0.212 - 4TET C75 142 3.225 3.924 -0.330 - 4TET O8 143 3.134 3.966 -0.416 - 4TET C76 144 3.044 4.069 -0.382 - 4TET C77 145 3.305 3.812 -0.361 - 4TET C78 146 3.394 3.764 -0.273 - 4TET C79 147 3.389 4.049 -0.010 - 4TET C80 148 3.402 4.184 -0.030 - 4TET C81 149 3.440 4.269 0.072 - 4TET C82 150 3.468 4.219 0.200 - 4TET C83 151 3.452 4.076 0.219 - 4TET C84 152 3.417 3.995 0.113 - 4TET C85 153 3.473 4.020 0.356 - 4TET N4 154 3.605 3.955 0.350 - 4TET C86 155 3.360 3.922 0.406 - 4TET C87 156 3.666 3.870 -0.057 - 4TET C88 157 3.770 3.822 0.029 - 4TET H58 158 3.653 3.509 0.077 - 4TET H59 159 3.459 3.605 -0.065 - 4TET H60 160 3.205 4.079 -0.175 - 4TET H61 161 3.092 4.167 -0.382 - 4TET H62 162 2.999 4.050 -0.284 - 4TET H63 163 2.966 4.074 -0.459 - 4TET H64 164 3.293 3.764 -0.456 - 4TET H65 165 3.457 3.680 -0.300 - 4TET H66 166 3.387 4.227 -0.129 - 4TET H67 167 3.451 4.375 0.049 - 4TET H68 168 3.507 4.283 0.278 - 4TET H69 169 3.412 3.887 0.125 - 4TET H70 170 3.481 4.109 0.419 - 4TET H71 171 3.621 3.873 0.291 - 4TET H72 172 3.260 3.960 0.384 - 4TET H73 173 3.378 3.914 0.514 - 4TET H74 174 3.378 3.826 0.356 - 4TET H75 175 3.667 3.975 -0.086 - 4TET H76 176 3.854 3.888 0.049 - 5CAP C89 177 3.749 3.161 0.759 - 5CAP O9 178 3.825 3.072 0.672 - 5CAP H77 179 3.810 3.251 0.771 - 5CAP H78 180 3.729 3.116 0.856 - 5CAP H79 181 3.653 3.181 0.710 - 6CAP C90 182 3.792 4.332 0.566 - 6CAP C91 183 3.842 4.195 0.501 - 6CAP C92 184 3.889 4.112 0.618 - 6CAP C93 185 3.955 4.219 0.396 - 6CAP O10 186 3.717 4.141 0.437 - 6CAP C94 187 3.721 4.016 0.386 - 6CAP O11 188 3.820 3.951 0.359 - 6CAP H80 189 3.728 4.381 0.492 - 6CAP H81 190 3.874 4.396 0.601 - 6CAP H82 191 3.731 4.315 0.655 - 6CAP H83 192 3.968 4.159 0.677 - 6CAP H84 193 3.930 4.018 0.580 - 6CAP H85 194 3.804 4.088 0.683 - 6CAP H86 195 3.910 4.272 0.311 - 6CAP H87 196 4.032 4.283 0.439 - 6CAP H88 197 4.005 4.125 0.369 - 4.33849 4.33849 4.33849 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166000.0 - 197 - 1TET C1 1 3.634 2.730 0.599 - 1TET O1 2 3.658 2.796 0.700 - 1TET C2 3 3.734 2.731 0.492 - 1TET C3 4 3.850 2.809 0.501 - 1TET C4 5 3.949 2.793 0.402 - 1TET C5 6 3.931 2.699 0.291 - 1TET C6 7 4.045 2.666 0.193 - 1TET C7 8 4.124 2.763 0.138 - 1TET C8 9 4.234 2.723 0.053 - 1TET C9 10 4.255 2.593 0.015 - 1TET O2 11 4.366 2.579 -0.062 - 1TET C10 12 4.410 2.450 -0.089 - 1TET C11 13 4.162 2.496 0.062 - 1TET C12 14 4.061 2.538 0.153 - 1TET C13 15 4.104 2.910 0.153 - 1TET C14 16 4.210 2.994 0.166 - 1TET C15 17 4.194 3.134 0.166 - 1TET C16 18 4.069 3.193 0.142 - 1TET C17 19 3.952 3.102 0.141 - 1TET C18 20 3.979 2.964 0.147 - 1TET C19 21 3.806 3.136 0.142 - 1TET N1 22 3.777 3.237 0.038 - 1TET C20 23 3.777 3.193 0.281 - 1TET C21 24 3.809 2.635 0.279 - 1TET C22 25 3.717 2.645 0.381 - 1TET H1 26 3.869 2.882 0.579 - 1TET H2 27 4.039 2.855 0.413 - 1TET H3 28 4.290 2.807 0.013 - 1TET H4 29 4.396 2.372 -0.013 - 1TET H5 30 4.513 2.450 -0.127 - 1TET H6 31 4.353 2.411 -0.173 - 1TET H7 32 4.163 2.392 0.029 - 1TET H8 33 3.983 2.468 0.185 - 1TET H9 34 4.313 2.959 0.179 - 1TET H10 35 4.286 3.191 0.172 - 1TET H11 36 4.054 3.299 0.127 - 1TET H12 37 3.895 2.895 0.135 - 1TET H13 38 3.739 3.050 0.133 - 1TET H14 39 3.809 3.332 0.049 - 1TET H15 40 3.816 3.122 0.354 - 1TET H16 41 3.669 3.200 0.301 - 1TET H17 42 3.820 3.292 0.299 - 1TET H18 43 3.792 2.573 0.191 - 1TET H19 44 3.623 2.594 0.365 - 2TET C23 45 3.702 3.206 -0.075 - 2TET O3 46 3.640 3.101 -0.084 - 2TET C24 47 3.697 3.300 -0.190 - 2TET C25 48 3.780 3.412 -0.198 - 2TET C26 49 3.767 3.501 -0.298 - 2TET C27 50 3.673 3.489 -0.401 - 2TET C28 51 3.663 3.587 -0.513 - 2TET C29 52 3.772 3.643 -0.588 - 2TET C30 53 3.746 3.747 -0.675 - 2TET C31 54 3.621 3.802 -0.699 - 2TET O4 55 3.615 3.893 -0.800 - 2TET C32 56 3.514 3.993 -0.790 - 2TET C33 57 3.514 3.746 -0.624 - 2TET C34 58 3.534 3.647 -0.527 - 2TET C35 59 3.913 3.592 -0.579 - 2TET C36 60 3.948 3.459 -0.578 - 2TET C37 61 4.082 3.412 -0.563 - 2TET C38 62 4.183 3.505 -0.564 - 2TET C39 63 4.154 3.642 -0.577 - 2TET C40 64 4.018 3.682 -0.577 - 2TET C41 65 4.266 3.741 -0.604 - 2TET N2 66 4.249 3.851 -0.507 - 2TET C42 67 4.248 3.793 -0.750 - 2TET C43 68 3.585 3.376 -0.394 - 2TET C44 69 3.599 3.279 -0.289 - 2TET H20 70 3.852 3.438 -0.122 - 2TET H21 71 3.831 3.589 -0.309 - 2TET H22 72 3.827 3.793 -0.730 - 2TET H23 73 3.437 3.973 -0.864 - 2TET H24 74 3.561 4.092 -0.799 - 2TET H25 75 3.472 4.005 -0.689 - 2TET H26 76 3.418 3.794 -0.637 - 2TET H27 77 3.457 3.622 -0.455 - 2TET H28 78 3.865 3.389 -0.581 - 2TET H29 79 4.105 3.306 -0.566 - 2TET H30 80 4.286 3.469 -0.564 - 2TET H31 81 3.998 3.788 -0.592 - 2TET H32 82 4.364 3.692 -0.593 - 2TET H33 83 4.181 3.833 -0.432 - 2TET H34 84 4.154 3.848 -0.750 - 2TET H35 85 4.242 3.706 -0.815 - 2TET H36 86 4.332 3.858 -0.777 - 2TET H37 87 3.504 3.358 -0.464 - 2TET H38 88 3.541 3.187 -0.283 - 3TET C45 89 4.352 3.934 -0.466 - 3TET O5 90 4.444 3.932 -0.547 - 3TET C46 91 4.352 4.012 -0.342 - 3TET C47 92 4.249 4.007 -0.241 - 3TET C48 93 4.273 4.070 -0.117 - 3TET C49 94 4.387 4.152 -0.094 - 3TET C50 95 4.398 4.215 0.031 - 3TET C51 96 4.383 4.145 0.153 - 3TET C52 97 4.406 4.214 0.272 - 3TET C53 98 4.435 4.351 0.279 - 3TET O6 99 4.464 4.420 0.391 - 3TET C54 100 4.391 4.384 0.508 - 3TET C55 101 4.436 4.413 0.161 - 3TET C56 102 4.412 4.349 0.040 - 3TET C57 103 4.378 3.997 0.170 - 3TET C58 104 4.484 3.912 0.132 - 3TET C59 105 4.466 3.775 0.135 - 3TET C60 106 4.353 3.717 0.185 - 3TET C61 107 4.251 3.794 0.234 - 3TET C62 108 4.257 3.932 0.217 - 3TET C63 109 4.132 3.727 0.302 - 3TET N3 110 4.008 3.736 0.227 - 3TET C64 111 4.108 3.790 0.442 - 3TET C65 112 4.480 4.170 -0.196 - 3TET C66 113 4.464 4.092 -0.311 - 3TET H39 114 4.159 3.947 -0.252 - 3TET H40 115 4.202 4.047 -0.039 - 3TET H41 116 4.416 4.163 0.368 - 3TET H42 117 4.461 4.327 0.571 - 3TET H43 118 4.307 4.326 0.471 - 3TET H44 119 4.364 4.475 0.562 - 3TET H45 120 4.456 4.520 0.165 - 3TET H46 121 4.411 4.420 -0.043 - 3TET H47 122 4.580 3.948 0.097 - 3TET H48 123 4.541 3.718 0.082 - 3TET H49 124 4.339 3.609 0.188 - 3TET H50 125 4.177 3.994 0.255 - 3TET H51 126 4.155 3.623 0.324 - 3TET H52 127 3.963 3.827 0.226 - 3TET H53 128 4.009 3.769 0.483 - 3TET H54 129 4.117 3.900 0.443 - 3TET H55 130 4.176 3.758 0.521 - 3TET H56 131 4.572 4.223 -0.181 - 3TET H57 132 4.542 4.106 -0.385 - 4TET C67 133 3.937 3.631 0.178 - 4TET O7 134 3.973 3.514 0.196 - 4TET C68 135 3.802 3.659 0.119 - 4TET C69 136 3.703 3.558 0.118 - 4TET C70 137 3.589 3.574 0.045 - 4TET C71 138 3.566 3.691 -0.033 - 4TET C72 139 3.432 3.701 -0.106 - 4TET C73 140 3.349 3.816 -0.123 - 4TET C74 141 3.234 3.810 -0.204 - 4TET C75 142 3.199 3.689 -0.266 - 4TET O8 143 3.092 3.672 -0.355 - 4TET C76 144 3.058 3.787 -0.437 - 4TET C77 145 3.275 3.576 -0.249 - 4TET C78 146 3.385 3.583 -0.173 - 4TET C79 147 3.387 3.950 -0.058 - 4TET C80 148 3.380 4.065 -0.139 - 4TET C81 149 3.424 4.191 -0.084 - 4TET C82 150 3.477 4.197 0.048 - 4TET C83 151 3.471 4.081 0.130 - 4TET C84 152 3.430 3.956 0.079 - 4TET C85 153 3.538 4.086 0.264 - 4TET N4 154 3.665 4.013 0.258 - 4TET C86 155 3.454 4.027 0.378 - 4TET C87 156 3.672 3.785 -0.040 - 4TET C88 157 3.792 3.765 0.027 - 4TET H58 158 3.715 3.472 0.183 - 4TET H59 159 3.506 3.504 0.052 - 4TET H60 160 3.171 3.898 -0.210 - 4TET H61 161 3.123 3.797 -0.525 - 4TET H62 162 3.070 3.884 -0.386 - 4TET H63 163 2.958 3.771 -0.476 - 4TET H64 164 3.251 3.482 -0.300 - 4TET H65 165 3.440 3.489 -0.168 - 4TET H66 166 3.345 4.061 -0.241 - 4TET H67 167 3.427 4.278 -0.149 - 4TET H68 168 3.520 4.290 0.087 - 4TET H69 169 3.451 3.865 0.137 - 4TET H70 170 3.555 4.191 0.292 - 4TET H71 171 3.667 3.912 0.268 - 4TET H72 172 3.445 3.918 0.371 - 4TET H73 173 3.352 4.066 0.366 - 4TET H74 174 3.486 4.056 0.477 - 4TET H75 175 3.661 3.873 -0.099 - 4TET H76 176 3.879 3.825 0.001 - 5CAP C89 177 3.425 2.653 0.690 - 5CAP O9 178 3.521 2.652 0.584 - 5CAP H77 179 3.469 2.616 0.783 - 5CAP H78 180 3.345 2.584 0.663 - 5CAP H79 181 3.380 2.752 0.699 - 6CAP C90 182 4.000 4.295 0.233 - 6CAP C91 183 3.902 4.268 0.127 - 6CAP C92 184 3.964 4.199 -0.000 - 6CAP C93 185 3.850 4.405 0.077 - 6CAP O10 186 3.787 4.198 0.179 - 6CAP C94 187 3.784 4.069 0.218 - 6CAP O11 188 3.883 3.999 0.238 - 6CAP H80 189 3.952 4.364 0.303 - 6CAP H81 190 4.081 4.356 0.192 - 6CAP H82 191 4.044 4.206 0.281 - 6CAP H83 192 3.890 4.150 -0.065 - 6CAP H84 193 4.030 4.123 0.044 - 6CAP H85 194 4.023 4.273 -0.054 - 6CAP H86 195 3.784 4.456 0.149 - 6CAP H87 196 3.935 4.472 0.056 - 6CAP H88 197 3.794 4.394 -0.015 - 4.32829 4.32829 4.32829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180000.0 - 197 - 1TET C1 1 3.797 3.091 0.655 - 1TET O1 2 3.727 2.989 0.664 - 1TET C2 3 3.898 3.091 0.549 - 1TET C3 4 3.912 2.982 0.460 - 1TET C4 5 4.007 2.979 0.360 - 1TET C5 6 4.092 3.085 0.338 - 1TET C6 7 4.195 3.086 0.235 - 1TET C7 8 4.166 3.046 0.104 - 1TET C8 9 4.270 3.055 0.012 - 1TET C9 10 4.393 3.106 0.035 - 1TET O2 11 4.473 3.120 -0.069 - 1TET C10 12 4.582 3.206 -0.053 - 1TET C11 13 4.421 3.132 0.173 - 1TET C12 14 4.320 3.137 0.270 - 1TET C13 15 4.038 2.987 0.047 - 1TET C14 16 4.040 2.873 -0.027 - 1TET C15 17 3.928 2.816 -0.078 - 1TET C16 18 3.803 2.871 -0.042 - 1TET C17 19 3.792 2.996 0.032 - 1TET C18 20 3.914 3.048 0.077 - 1TET C19 21 3.665 3.071 0.058 - 1TET N1 22 3.664 3.179 -0.043 - 1TET C20 23 3.654 3.117 0.207 - 1TET C21 24 4.074 3.197 0.422 - 1TET C22 25 3.987 3.197 0.527 - 1TET H1 26 3.840 2.901 0.471 - 1TET H2 27 4.006 2.892 0.295 - 1TET H3 28 4.242 3.022 -0.088 - 1TET H4 29 4.566 3.293 0.011 - 1TET H5 30 4.615 3.246 -0.149 - 1TET H6 31 4.662 3.143 -0.012 - 1TET H7 32 4.522 3.152 0.207 - 1TET H8 33 4.339 3.147 0.376 - 1TET H9 34 4.134 2.822 -0.048 - 1TET H10 35 3.927 2.726 -0.138 - 1TET H11 36 3.713 2.828 -0.087 - 1TET H12 37 3.913 3.143 0.129 - 1TET H13 38 3.580 3.004 0.041 - 1TET H14 39 3.741 3.245 -0.036 - 1TET H15 40 3.670 3.037 0.281 - 1TET H16 41 3.553 3.154 0.224 - 1TET H17 42 3.730 3.192 0.235 - 1TET H18 43 4.146 3.277 0.410 - 1TET H19 44 3.981 3.286 0.588 - 2TET C23 45 3.603 3.167 -0.168 - 2TET O3 46 3.535 3.066 -0.195 - 2TET C24 47 3.604 3.278 -0.271 - 2TET C25 48 3.703 3.375 -0.264 - 2TET C26 49 3.708 3.477 -0.360 - 2TET C27 50 3.618 3.481 -0.466 - 2TET C28 51 3.629 3.589 -0.562 - 2TET C29 52 3.751 3.625 -0.630 - 2TET C30 53 3.746 3.739 -0.717 - 2TET C31 54 3.631 3.800 -0.756 - 2TET O4 55 3.641 3.894 -0.857 - 2TET C32 56 3.520 3.950 -0.905 - 2TET C33 57 3.517 3.758 -0.680 - 2TET C34 58 3.514 3.664 -0.584 - 2TET C35 59 3.882 3.561 -0.612 - 2TET C36 60 3.903 3.424 -0.590 - 2TET C37 61 4.036 3.367 -0.570 - 2TET C38 62 4.149 3.452 -0.576 - 2TET C39 63 4.128 3.593 -0.598 - 2TET C40 64 3.997 3.644 -0.612 - 2TET C41 65 4.248 3.682 -0.606 - 2TET N2 66 4.261 3.748 -0.471 - 2TET C42 67 4.246 3.791 -0.717 - 2TET C43 68 3.516 3.382 -0.470 - 2TET C44 69 3.514 3.279 -0.376 - 2TET H20 70 3.771 3.395 -0.182 - 2TET H21 71 3.775 3.560 -0.340 - 2TET H22 72 3.832 3.766 -0.778 - 2TET H23 73 3.452 3.873 -0.942 - 2TET H24 74 3.538 4.016 -0.990 - 2TET H25 75 3.471 4.007 -0.826 - 2TET H26 76 3.422 3.799 -0.712 - 2TET H27 77 3.422 3.650 -0.529 - 2TET H28 78 3.822 3.353 -0.585 - 2TET H29 79 4.043 3.260 -0.557 - 2TET H30 80 4.249 3.414 -0.559 - 2TET H31 81 3.977 3.751 -0.618 - 2TET H32 82 4.341 3.627 -0.621 - 2TET H33 83 4.195 3.713 -0.402 - 2TET H34 84 4.346 3.827 -0.740 - 2TET H35 85 4.175 3.869 -0.685 - 2TET H36 86 4.204 3.746 -0.808 - 2TET H37 87 3.441 3.375 -0.549 - 2TET H38 88 3.444 3.198 -0.388 - 3TET C45 89 4.383 3.783 -0.421 - 3TET O5 90 4.482 3.795 -0.492 - 3TET C46 91 4.398 3.825 -0.274 - 3TET C47 92 4.287 3.819 -0.187 - 3TET C48 93 4.301 3.848 -0.051 - 3TET C49 94 4.422 3.890 0.008 - 3TET C50 95 4.434 3.925 0.145 - 3TET C51 96 4.378 3.853 0.250 - 3TET C52 97 4.394 3.904 0.386 - 3TET C53 98 4.479 4.009 0.412 - 3TET O6 99 4.522 4.051 0.538 - 3TET C54 100 4.464 3.990 0.649 - 3TET C55 101 4.532 4.084 0.310 - 3TET C56 102 4.514 4.036 0.176 - 3TET C57 103 4.313 3.721 0.232 - 3TET C58 104 4.393 3.621 0.179 - 3TET C59 105 4.348 3.490 0.162 - 3TET C60 106 4.216 3.465 0.204 - 3TET C61 107 4.135 3.557 0.255 - 3TET C62 108 4.185 3.690 0.272 - 3TET C63 109 3.996 3.519 0.285 - 3TET N3 110 3.906 3.586 0.190 - 3TET C64 111 3.964 3.556 0.430 - 3TET C65 112 4.530 3.905 -0.083 - 3TET C66 113 4.518 3.878 -0.220 - 3TET H39 114 4.195 3.778 -0.227 - 3TET H40 115 4.220 3.849 0.020 - 3TET H41 116 4.362 3.849 0.473 - 3TET H42 117 4.355 3.989 0.644 - 3TET H43 118 4.490 4.032 0.746 - 3TET H44 119 4.498 3.886 0.657 - 3TET H45 120 4.595 4.172 0.322 - 3TET H46 121 4.560 4.095 0.098 - 3TET H47 122 4.493 3.650 0.147 - 3TET H48 123 4.419 3.416 0.123 - 3TET H49 124 4.199 3.357 0.198 - 3TET H50 125 4.125 3.769 0.315 - 3TET H51 126 3.981 3.410 0.275 - 3TET H52 127 3.870 3.677 0.220 - 3TET H53 128 3.952 3.664 0.443 - 3TET H54 129 4.048 3.530 0.493 - 3TET H55 130 3.872 3.507 0.463 - 3TET H56 131 4.628 3.930 -0.042 - 3TET H57 132 4.607 3.882 -0.282 - 4TET C67 133 3.830 3.519 0.101 - 4TET O7 134 3.834 3.397 0.088 - 4TET C68 135 3.718 3.598 0.035 - 4TET C69 136 3.734 3.725 -0.018 - 4TET C70 137 3.623 3.790 -0.078 - 4TET C71 138 3.500 3.728 -0.091 - 4TET C72 139 3.388 3.796 -0.161 - 4TET C73 140 3.349 3.934 -0.153 - 4TET C74 141 3.246 3.981 -0.235 - 4TET C75 142 3.188 3.905 -0.334 - 4TET O8 143 3.075 3.956 -0.397 - 4TET C76 144 3.038 3.916 -0.535 - 4TET C77 145 3.226 3.766 -0.347 - 4TET C78 146 3.331 3.717 -0.268 - 4TET C79 147 3.407 4.037 -0.059 - 4TET C80 148 3.424 4.173 -0.093 - 4TET C81 149 3.485 4.257 -0.002 - 4TET C82 150 3.530 4.218 0.122 - 4TET C83 151 3.507 4.085 0.157 - 4TET C84 152 3.444 3.993 0.073 - 4TET C85 153 3.549 4.040 0.302 - 4TET N4 154 3.650 3.939 0.288 - 4TET C86 155 3.432 3.988 0.391 - 4TET C87 156 3.485 3.597 -0.048 - 4TET C88 157 3.597 3.535 0.015 - 4TET H58 158 3.823 3.786 -0.005 - 4TET H59 159 3.632 3.891 -0.116 - 4TET H60 160 3.208 4.082 -0.215 - 4TET H61 161 2.935 3.948 -0.552 - 4TET H62 162 3.039 3.808 -0.554 - 4TET H63 163 3.096 3.969 -0.611 - 4TET H64 164 3.174 3.700 -0.417 - 4TET H65 165 3.357 3.612 -0.276 - 4TET H66 166 3.394 4.213 -0.189 - 4TET H67 167 3.499 4.364 -0.021 - 4TET H68 168 3.578 4.285 0.192 - 4TET H69 169 3.440 3.890 0.105 - 4TET H70 170 3.590 4.126 0.354 - 4TET H71 171 3.631 3.844 0.322 - 4TET H72 172 3.378 3.904 0.349 - 4TET H73 173 3.359 4.069 0.402 - 4TET H74 174 3.478 3.961 0.486 - 4TET H75 175 3.395 3.539 -0.063 - 4TET H76 176 3.589 3.442 0.070 - 5CAP C89 177 3.687 3.189 0.842 - 5CAP O9 178 3.781 3.199 0.735 - 5CAP H77 179 3.692 3.280 0.903 - 5CAP H78 180 3.713 3.102 0.903 - 5CAP H79 181 3.585 3.188 0.805 - 6CAP C90 182 4.070 4.070 0.177 - 6CAP C91 183 3.935 4.142 0.170 - 6CAP C92 184 3.887 4.124 0.022 - 6CAP C93 185 3.963 4.293 0.201 - 6CAP O10 186 3.829 4.100 0.268 - 6CAP C94 187 3.785 3.967 0.260 - 6CAP O11 188 3.861 3.873 0.248 - 6CAP H80 189 4.065 3.962 0.158 - 6CAP H81 190 4.122 4.084 0.271 - 6CAP H82 191 4.127 4.110 0.093 - 6CAP H83 192 3.789 4.167 0.001 - 6CAP H84 193 3.878 4.016 0.001 - 6CAP H85 194 3.958 4.169 -0.047 - 6CAP H86 195 3.875 4.352 0.175 - 6CAP H87 196 3.986 4.314 0.305 - 6CAP H88 197 4.052 4.316 0.142 - 4.33024 4.33024 4.33024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186000.0 - 197 - 1TET C1 1 3.785 3.031 0.633 - 1TET O1 2 3.707 2.937 0.621 - 1TET C2 3 3.894 3.038 0.530 - 1TET C3 4 3.911 2.931 0.444 - 1TET C4 5 4.008 2.942 0.344 - 1TET C5 6 4.096 3.049 0.336 - 1TET C6 7 4.200 3.067 0.229 - 1TET C7 8 4.169 3.040 0.091 - 1TET C8 9 4.265 3.056 -0.004 - 1TET C9 10 4.395 3.097 0.027 - 1TET O2 11 4.484 3.114 -0.075 - 1TET C10 12 4.612 3.152 -0.051 - 1TET C11 13 4.430 3.122 0.165 - 1TET C12 14 4.332 3.104 0.263 - 1TET C13 15 4.038 2.994 0.044 - 1TET C14 16 4.025 2.876 -0.034 - 1TET C15 17 3.899 2.829 -0.069 - 1TET C16 18 3.788 2.903 -0.040 - 1TET C17 19 3.800 3.027 0.028 - 1TET C18 20 3.923 3.071 0.071 - 1TET C19 21 3.673 3.109 0.060 - 1TET N1 22 3.662 3.220 -0.038 - 1TET C20 23 3.663 3.165 0.203 - 1TET C21 24 4.083 3.148 0.434 - 1TET C22 25 3.987 3.143 0.538 - 1TET H1 26 3.836 2.853 0.443 - 1TET H2 27 4.009 2.858 0.275 - 1TET H3 28 4.237 3.037 -0.107 - 1TET H4 29 4.672 3.171 -0.140 - 1TET H5 30 4.668 3.071 -0.003 - 1TET H6 31 4.618 3.239 0.015 - 1TET H7 32 4.533 3.142 0.193 - 1TET H8 33 4.367 3.119 0.364 - 1TET H9 34 4.112 2.821 -0.068 - 1TET H10 35 3.898 2.738 -0.127 - 1TET H11 36 3.688 2.870 -0.068 - 1TET H12 37 3.936 3.162 0.129 - 1TET H13 38 3.582 3.047 0.062 - 1TET H14 39 3.726 3.297 -0.017 - 1TET H15 40 3.569 3.220 0.217 - 1TET H16 41 3.754 3.217 0.232 - 1TET H17 42 3.651 3.080 0.271 - 1TET H18 43 4.145 3.234 0.413 - 1TET H19 44 3.987 3.226 0.609 - 2TET C23 45 3.595 3.209 -0.164 - 2TET O3 46 3.538 3.105 -0.186 - 2TET C24 47 3.600 3.318 -0.259 - 2TET C25 48 3.700 3.418 -0.240 - 2TET C26 49 3.720 3.515 -0.339 - 2TET C27 50 3.643 3.512 -0.457 - 2TET C28 51 3.659 3.615 -0.564 - 2TET C29 52 3.778 3.623 -0.641 - 2TET C30 53 3.780 3.718 -0.743 - 2TET C31 54 3.673 3.801 -0.775 - 2TET O4 55 3.694 3.884 -0.878 - 2TET C32 56 3.653 4.020 -0.863 - 2TET C33 57 3.557 3.790 -0.704 - 2TET C34 58 3.550 3.693 -0.607 - 2TET C35 59 3.903 3.543 -0.628 - 2TET C36 60 3.897 3.400 -0.601 - 2TET C37 61 4.017 3.326 -0.597 - 2TET C38 62 4.133 3.387 -0.620 - 2TET C39 63 4.140 3.523 -0.632 - 2TET C40 64 4.025 3.601 -0.633 - 2TET C41 65 4.279 3.585 -0.637 - 2TET N2 66 4.283 3.669 -0.517 - 2TET C42 67 4.311 3.663 -0.763 - 2TET C43 68 3.546 3.414 -0.472 - 2TET C44 69 3.520 3.319 -0.373 - 2TET H20 70 3.774 3.418 -0.160 - 2TET H21 71 3.794 3.594 -0.329 - 2TET H22 72 3.865 3.727 -0.811 - 2TET H23 73 3.548 4.026 -0.894 - 2TET H24 74 3.707 4.086 -0.932 - 2TET H25 75 3.673 4.061 -0.763 - 2TET H26 76 3.471 3.851 -0.733 - 2TET H27 77 3.461 3.696 -0.546 - 2TET H28 78 3.799 3.355 -0.590 - 2TET H29 79 4.016 3.222 -0.566 - 2TET H30 80 4.226 3.330 -0.609 - 2TET H31 81 4.037 3.708 -0.641 - 2TET H32 82 4.353 3.505 -0.628 - 2TET H33 83 4.197 3.684 -0.465 - 2TET H34 84 4.357 3.601 -0.839 - 2TET H35 85 4.381 3.746 -0.745 - 2TET H36 86 4.225 3.713 -0.808 - 2TET H37 87 3.487 3.406 -0.564 - 2TET H38 88 3.443 3.244 -0.382 - 3TET C45 89 4.396 3.694 -0.441 - 3TET O5 90 4.502 3.658 -0.485 - 3TET C46 91 4.396 3.755 -0.307 - 3TET C47 92 4.279 3.764 -0.234 - 3TET C48 93 4.282 3.817 -0.103 - 3TET C49 94 4.401 3.865 -0.045 - 3TET C50 95 4.395 3.927 0.094 - 3TET C51 96 4.354 3.855 0.208 - 3TET C52 97 4.354 3.922 0.334 - 3TET C53 98 4.393 4.055 0.346 - 3TET O6 99 4.406 4.099 0.476 - 3TET C54 100 4.384 4.235 0.509 - 3TET C55 101 4.426 4.129 0.230 - 3TET C56 102 4.431 4.064 0.111 - 3TET C57 103 4.300 3.714 0.201 - 3TET C58 104 4.377 3.611 0.138 - 3TET C59 105 4.335 3.481 0.147 - 3TET C60 106 4.208 3.449 0.196 - 3TET C61 107 4.124 3.550 0.246 - 3TET C62 108 4.175 3.683 0.248 - 3TET C63 109 3.983 3.526 0.303 - 3TET N3 110 3.888 3.598 0.216 - 3TET C64 111 3.973 3.570 0.449 - 3TET C65 112 4.521 3.857 -0.122 - 3TET C66 113 4.517 3.800 -0.248 - 3TET H39 114 4.186 3.741 -0.286 - 3TET H40 115 4.193 3.817 -0.039 - 3TET H41 116 4.343 3.858 0.420 - 3TET H42 117 4.321 4.240 0.598 - 3TET H43 118 4.329 4.282 0.426 - 3TET H44 119 4.471 4.299 0.524 - 3TET H45 120 4.464 4.230 0.243 - 3TET H46 121 4.474 4.118 0.028 - 3TET H47 122 4.475 3.631 0.096 - 3TET H48 123 4.391 3.396 0.110 - 3TET H49 124 4.176 3.346 0.191 - 3TET H50 125 4.114 3.760 0.294 - 3TET H51 126 3.962 3.419 0.305 - 3TET H52 127 3.856 3.691 0.245 - 3TET H53 128 4.053 3.529 0.510 - 3TET H54 129 3.874 3.560 0.492 - 3TET H55 130 3.993 3.677 0.455 - 3TET H56 131 4.617 3.888 -0.079 - 3TET H57 132 4.614 3.782 -0.293 - 4TET C67 133 3.821 3.532 0.117 - 4TET O7 134 3.847 3.415 0.086 - 4TET C68 135 3.711 3.612 0.053 - 4TET C69 136 3.733 3.739 -0.002 - 4TET C70 137 3.633 3.813 -0.071 - 4TET C71 138 3.505 3.754 -0.086 - 4TET C72 139 3.399 3.821 -0.161 - 4TET C73 140 3.371 3.959 -0.146 - 4TET C74 141 3.271 4.016 -0.217 - 4TET C75 142 3.192 3.945 -0.308 - 4TET O8 143 3.093 4.018 -0.372 - 4TET C76 144 2.984 3.958 -0.429 - 4TET C77 145 3.220 3.809 -0.326 - 4TET C78 146 3.323 3.751 -0.257 - 4TET C79 147 3.433 4.044 -0.050 - 4TET C80 148 3.480 4.172 -0.078 - 4TET C81 149 3.540 4.255 0.023 - 4TET C82 150 3.540 4.211 0.152 - 4TET C83 151 3.501 4.081 0.184 - 4TET C84 152 3.455 3.998 0.084 - 4TET C85 153 3.524 4.036 0.319 - 4TET N4 154 3.624 3.930 0.329 - 4TET C86 155 3.392 3.999 0.387 - 4TET C87 156 3.486 3.621 -0.034 - 4TET C88 157 3.584 3.553 0.046 - 4TET H58 158 3.830 3.786 0.010 - 4TET H59 159 3.653 3.915 -0.101 - 4TET H60 160 3.245 4.121 -0.200 - 4TET H61 161 3.015 3.914 -0.524 - 4TET H62 162 2.904 4.031 -0.448 - 4TET H63 163 2.944 3.877 -0.368 - 4TET H64 164 3.162 3.754 -0.398 - 4TET H65 165 3.349 3.648 -0.281 - 4TET H66 166 3.477 4.211 -0.180 - 4TET H67 167 3.580 4.354 0.005 - 4TET H68 168 3.590 4.276 0.223 - 4TET H69 169 3.428 3.898 0.115 - 4TET H70 170 3.557 4.123 0.377 - 4TET H71 171 3.595 3.837 0.302 - 4TET H72 172 3.338 4.088 0.417 - 4TET H73 173 3.427 3.945 0.476 - 4TET H74 174 3.337 3.926 0.326 - 4TET H75 175 3.393 3.569 -0.056 - 4TET H76 176 3.558 3.454 0.082 - 5CAP C89 177 3.671 3.113 0.827 - 5CAP O9 178 3.779 3.129 0.732 - 5CAP H77 179 3.669 3.013 0.873 - 5CAP H78 180 3.571 3.137 0.789 - 5CAP H79 181 3.694 3.182 0.910 - 6CAP C90 182 4.049 4.093 0.339 - 6CAP C91 183 3.927 4.120 0.249 - 6CAP C92 184 3.936 4.053 0.109 - 6CAP C93 185 3.918 4.272 0.233 - 6CAP O10 186 3.802 4.085 0.318 - 6CAP C94 187 3.761 3.957 0.325 - 6CAP O11 188 3.832 3.856 0.329 - 6CAP H80 189 4.059 3.986 0.361 - 6CAP H81 190 4.047 4.152 0.431 - 6CAP H82 191 4.132 4.133 0.279 - 6CAP H83 192 4.018 4.098 0.052 - 6CAP H84 193 3.838 4.065 0.062 - 6CAP H85 194 3.957 3.945 0.114 - 6CAP H86 195 3.851 4.308 0.156 - 6CAP H87 196 3.898 4.323 0.328 - 6CAP H88 197 4.016 4.308 0.197 - 4.32855 4.32855 4.32855 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188000.0 - 197 - 1TET C1 1 3.796 2.901 0.665 - 1TET O1 2 3.673 2.883 0.650 - 1TET C2 3 3.889 2.839 0.561 - 1TET C3 4 4.019 2.885 0.535 - 1TET C4 5 4.094 2.835 0.421 - 1TET C5 6 4.040 2.731 0.338 - 1TET C6 7 4.110 2.673 0.219 - 1TET C7 8 4.163 2.746 0.113 - 1TET C8 9 4.245 2.676 0.020 - 1TET C9 10 4.269 2.537 0.015 - 1TET O2 11 4.345 2.482 -0.087 - 1TET C10 12 4.357 2.345 -0.101 - 1TET C11 13 4.213 2.465 0.124 - 1TET C12 14 4.137 2.531 0.219 - 1TET C13 15 4.153 2.893 0.102 - 1TET C14 16 4.260 2.968 0.045 - 1TET C15 17 4.246 3.109 0.022 - 1TET C16 18 4.127 3.170 0.055 - 1TET C17 19 4.014 3.095 0.098 - 1TET C18 20 4.030 2.961 0.116 - 1TET C19 21 3.881 3.161 0.133 - 1TET N1 22 3.839 3.245 0.026 - 1TET C20 23 3.914 3.251 0.252 - 1TET C21 24 3.909 2.688 0.373 - 1TET C22 25 3.829 2.740 0.479 - 1TET H1 26 4.059 2.956 0.606 - 1TET H2 27 4.198 2.864 0.413 - 1TET H3 28 4.280 2.733 -0.065 - 1TET H4 29 4.396 2.323 -0.202 - 1TET H5 30 4.261 2.294 -0.088 - 1TET H6 31 4.431 2.306 -0.030 - 1TET H7 32 4.238 2.361 0.134 - 1TET H8 33 4.093 2.471 0.298 - 1TET H9 34 4.354 2.922 0.018 - 1TET H10 35 4.327 3.165 -0.023 - 1TET H11 36 4.124 3.278 0.052 - 1TET H12 37 3.943 2.907 0.151 - 1TET H13 38 3.804 3.091 0.167 - 1TET H14 39 3.862 3.345 0.031 - 1TET H15 40 3.820 3.275 0.302 - 1TET H16 41 3.963 3.345 0.226 - 1TET H17 42 3.974 3.200 0.327 - 1TET H18 43 3.856 2.617 0.312 - 1TET H19 44 3.728 2.706 0.496 - 2TET C23 45 3.766 3.192 -0.080 - 2TET O3 46 3.741 3.071 -0.080 - 2TET C24 47 3.731 3.277 -0.186 - 2TET C25 48 3.811 3.391 -0.221 - 2TET C26 49 3.766 3.475 -0.321 - 2TET C27 50 3.661 3.444 -0.401 - 2TET C28 51 3.622 3.526 -0.517 - 2TET C29 52 3.713 3.570 -0.616 - 2TET C30 53 3.665 3.672 -0.705 - 2TET C31 54 3.524 3.699 -0.712 - 2TET O4 55 3.465 3.791 -0.788 - 2TET C32 56 3.524 3.829 -0.913 - 2TET C33 57 3.434 3.639 -0.622 - 2TET C34 58 3.486 3.554 -0.523 - 2TET C35 59 3.849 3.523 -0.628 - 2TET C36 60 3.876 3.386 -0.635 - 2TET C37 61 4.005 3.339 -0.647 - 2TET C38 62 4.110 3.427 -0.661 - 2TET C39 63 4.088 3.565 -0.653 - 2TET C40 64 3.956 3.614 -0.638 - 2TET C41 65 4.198 3.661 -0.671 - 2TET N2 66 4.199 3.737 -0.550 - 2TET C42 67 4.183 3.754 -0.794 - 2TET C43 68 3.580 3.336 -0.370 - 2TET C44 69 3.618 3.249 -0.263 - 2TET H20 70 3.908 3.406 -0.175 - 2TET H21 71 3.822 3.567 -0.334 - 2TET H22 72 3.735 3.722 -0.770 - 2TET H23 73 3.450 3.875 -0.978 - 2TET H24 74 3.557 3.741 -0.971 - 2TET H25 75 3.607 3.899 -0.904 - 2TET H26 76 3.327 3.659 -0.624 - 2TET H27 77 3.413 3.527 -0.446 - 2TET H28 78 3.797 3.312 -0.637 - 2TET H29 79 4.028 3.234 -0.643 - 2TET H30 80 4.206 3.383 -0.684 - 2TET H31 81 3.936 3.720 -0.636 - 2TET H32 82 4.288 3.598 -0.675 - 2TET H33 83 4.121 3.732 -0.485 - 2TET H34 84 4.272 3.815 -0.806 - 2TET H35 85 4.098 3.823 -0.788 - 2TET H36 86 4.179 3.691 -0.882 - 2TET H37 87 3.489 3.299 -0.418 - 2TET H38 88 3.559 3.162 -0.238 - 3TET C45 89 4.311 3.803 -0.505 - 3TET O5 90 4.409 3.799 -0.579 - 3TET C46 91 4.312 3.875 -0.373 - 3TET C47 92 4.409 3.975 -0.342 - 3TET C48 93 4.409 4.051 -0.224 - 3TET C49 94 4.316 4.021 -0.127 - 3TET C50 95 4.315 4.101 -0.002 - 3TET C51 96 4.310 4.042 0.128 - 3TET C52 97 4.298 4.128 0.234 - 3TET C53 98 4.299 4.268 0.229 - 3TET O6 99 4.281 4.357 0.335 - 3TET C54 100 4.319 4.308 0.465 - 3TET C55 101 4.314 4.324 0.102 - 3TET C56 102 4.330 4.241 -0.011 - 3TET C57 103 4.302 3.896 0.154 - 3TET C58 104 4.407 3.810 0.137 - 3TET C59 105 4.397 3.674 0.160 - 3TET C60 106 4.277 3.625 0.206 - 3TET C61 107 4.169 3.708 0.236 - 3TET C62 108 4.182 3.843 0.196 - 3TET C63 109 4.037 3.649 0.295 - 3TET N3 110 3.925 3.702 0.222 - 3TET C64 111 4.035 3.685 0.442 - 3TET C65 112 4.217 3.923 -0.152 - 3TET C66 113 4.222 3.849 -0.272 - 3TET H39 114 4.490 3.992 -0.412 - 3TET H40 115 4.481 4.129 -0.202 - 3TET H41 116 4.286 4.087 0.334 - 3TET H42 117 4.258 4.226 0.504 - 3TET H43 118 4.310 4.382 0.544 - 3TET H44 119 4.425 4.281 0.463 - 3TET H45 120 4.316 4.430 0.081 - 3TET H46 121 4.351 4.282 -0.109 - 3TET H47 122 4.500 3.850 0.098 - 3TET H48 123 4.481 3.606 0.144 - 3TET H49 124 4.268 3.517 0.210 - 3TET H50 125 4.100 3.915 0.203 - 3TET H51 126 4.046 3.541 0.283 - 3TET H52 127 3.911 3.802 0.232 - 3TET H53 128 3.950 3.637 0.491 - 3TET H54 129 4.029 3.794 0.458 - 3TET H55 130 4.120 3.647 0.499 - 3TET H56 131 4.141 3.914 -0.075 - 3TET H57 132 4.150 3.771 -0.297 - 4TET C67 133 3.869 3.645 0.109 - 4TET O7 134 3.885 3.526 0.089 - 4TET C68 135 3.790 3.734 0.019 - 4TET C69 136 3.694 3.677 -0.062 - 4TET C70 137 3.614 3.752 -0.148 - 4TET C71 138 3.621 3.891 -0.148 - 4TET C72 139 3.530 3.965 -0.243 - 4TET C73 140 3.458 4.084 -0.213 - 4TET C74 141 3.388 4.145 -0.312 - 4TET C75 142 3.377 4.091 -0.447 - 4TET O8 143 3.294 4.155 -0.535 - 4TET C76 144 3.277 4.103 -0.671 - 4TET C77 145 3.449 3.971 -0.473 - 4TET C78 146 3.520 3.916 -0.369 - 4TET C79 147 3.458 4.153 -0.083 - 4TET C80 148 3.475 4.286 -0.065 - 4TET C81 149 3.482 4.348 0.056 - 4TET C82 150 3.476 4.266 0.170 - 4TET C83 151 3.448 4.126 0.160 - 4TET C84 152 3.437 4.072 0.032 - 4TET C85 153 3.426 4.041 0.287 - 4TET N4 154 3.557 3.971 0.302 - 4TET C86 155 3.309 3.945 0.286 - 4TET C87 156 3.717 3.951 -0.067 - 4TET C88 157 3.798 3.871 0.014 - 4TET H58 158 3.675 3.570 -0.063 - 4TET H59 159 3.540 3.702 -0.210 - 4TET H60 160 3.323 4.232 -0.298 - 4TET H61 161 3.249 3.997 -0.666 - 4TET H62 162 3.368 4.125 -0.727 - 4TET H63 163 3.190 4.146 -0.721 - 4TET H64 164 3.440 3.925 -0.570 - 4TET H65 165 3.580 3.830 -0.398 - 4TET H66 166 3.480 4.356 -0.149 - 4TET H67 167 3.499 4.454 0.073 - 4TET H68 168 3.483 4.312 0.268 - 4TET H69 169 3.412 3.966 0.026 - 4TET H70 170 3.410 4.111 0.370 - 4TET H71 171 3.567 3.888 0.244 - 4TET H72 172 3.312 3.881 0.375 - 4TET H73 173 3.308 3.881 0.197 - 4TET H74 174 3.217 4.006 0.289 - 4TET H75 175 3.728 4.059 -0.062 - 4TET H76 176 3.869 3.929 0.074 - 5CAP C89 177 3.771 2.972 0.893 - 5CAP O9 178 3.855 2.949 0.775 - 5CAP H77 179 3.721 2.880 0.929 - 5CAP H78 180 3.700 3.049 0.863 - 5CAP H79 181 3.820 3.025 0.975 - 6CAP C90 182 3.860 4.112 0.579 - 6CAP C91 183 3.798 4.195 0.465 - 6CAP C92 184 3.901 4.215 0.348 - 6CAP C93 185 3.768 4.332 0.526 - 6CAP O10 186 3.667 4.136 0.432 - 6CAP C94 187 3.671 4.018 0.367 - 6CAP O11 188 3.773 3.950 0.345 - 6CAP H80 189 3.779 4.077 0.645 - 6CAP H81 190 3.923 4.172 0.643 - 6CAP H82 191 3.912 4.022 0.542 - 6CAP H83 192 3.989 4.269 0.385 - 6CAP H84 193 3.852 4.277 0.272 - 6CAP H85 194 3.926 4.118 0.304 - 6CAP H86 195 3.727 4.399 0.450 - 6CAP H87 196 3.690 4.326 0.602 - 6CAP H88 197 3.854 4.370 0.580 - 4.33107 4.33107 4.33107 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192000.0 - 197 - 1TET C1 1 4.013 2.434 0.574 - 1TET O1 2 4.056 2.324 0.543 - 1TET C2 3 4.066 2.545 0.494 - 1TET C3 4 4.187 2.533 0.421 - 1TET C4 5 4.232 2.640 0.351 - 1TET C5 6 4.169 2.765 0.356 - 1TET C6 7 4.220 2.879 0.275 - 1TET C7 8 4.140 2.966 0.198 - 1TET C8 9 4.204 3.079 0.132 - 1TET C9 10 4.338 3.110 0.159 - 1TET O2 11 4.388 3.223 0.094 - 1TET C10 12 4.529 3.243 0.082 - 1TET C11 13 4.414 3.023 0.235 - 1TET C12 14 4.354 2.908 0.293 - 1TET C13 15 3.991 2.949 0.180 - 1TET C14 16 3.937 2.820 0.159 - 1TET C15 17 3.798 2.795 0.166 - 1TET C16 18 3.717 2.911 0.181 - 1TET C17 19 3.762 3.045 0.188 - 1TET C18 20 3.906 3.056 0.191 - 1TET C19 21 3.670 3.160 0.192 - 1TET N1 22 3.680 3.226 0.061 - 1TET C20 23 3.703 3.254 0.306 - 1TET C21 24 4.055 2.779 0.435 - 1TET C22 25 4.004 2.668 0.504 - 1TET H1 26 4.240 2.439 0.410 - 1TET H2 27 4.323 2.633 0.293 - 1TET H3 28 4.139 3.142 0.070 - 1TET H4 29 4.571 3.235 0.182 - 1TET H5 30 4.553 3.343 0.046 - 1TET H6 31 4.567 3.170 0.009 - 1TET H7 32 4.521 3.033 0.252 - 1TET H8 33 4.422 2.840 0.346 - 1TET H9 34 4.001 2.733 0.149 - 1TET H10 35 3.752 2.698 0.156 - 1TET H11 36 3.611 2.891 0.171 - 1TET H12 37 3.954 3.153 0.203 - 1TET H13 38 3.569 3.119 0.197 - 1TET H14 39 3.715 3.322 0.058 - 1TET H15 40 3.787 3.317 0.277 - 1TET H16 41 3.728 3.201 0.399 - 1TET H17 42 3.622 3.319 0.338 - 1TET H18 43 4.006 2.872 0.459 - 1TET H19 44 3.924 2.687 0.575 - 2TET C23 45 3.607 3.186 -0.053 - 2TET O3 46 3.535 3.087 -0.039 - 2TET C24 47 3.591 3.259 -0.177 - 2TET C25 48 3.657 3.380 -0.194 - 2TET C26 49 3.627 3.457 -0.307 - 2TET C27 50 3.533 3.429 -0.402 - 2TET C28 51 3.514 3.513 -0.519 - 2TET C29 52 3.619 3.558 -0.596 - 2TET C30 53 3.594 3.638 -0.707 - 2TET C31 54 3.461 3.670 -0.743 - 2TET O4 55 3.441 3.742 -0.855 - 2TET C32 56 3.483 3.680 -0.983 - 2TET C33 57 3.353 3.631 -0.664 - 2TET C34 58 3.382 3.556 -0.550 - 2TET C35 59 3.761 3.526 -0.574 - 2TET C36 60 3.802 3.393 -0.551 - 2TET C37 61 3.936 3.360 -0.541 - 2TET C38 62 4.033 3.452 -0.561 - 2TET C39 63 3.999 3.581 -0.584 - 2TET C40 64 3.867 3.619 -0.592 - 2TET C41 65 4.107 3.680 -0.618 - 2TET N2 66 4.131 3.761 -0.500 - 2TET C42 67 4.077 3.768 -0.735 - 2TET C43 68 3.461 3.303 -0.388 - 2TET C44 69 3.497 3.220 -0.276 - 2TET H20 70 3.733 3.423 -0.130 - 2TET H21 71 3.682 3.551 -0.310 - 2TET H22 72 3.674 3.671 -0.772 - 2TET H23 73 3.435 3.729 -1.066 - 2TET H24 74 3.456 3.574 -0.984 - 2TET H25 75 3.592 3.688 -0.994 - 2TET H26 76 3.251 3.657 -0.685 - 2TET H27 77 3.306 3.529 -0.477 - 2TET H28 78 3.726 3.315 -0.549 - 2TET H29 79 3.966 3.258 -0.517 - 2TET H30 80 4.136 3.419 -0.574 - 2TET H31 81 3.849 3.723 -0.616 - 2TET H32 82 4.199 3.627 -0.643 - 2TET H33 83 4.050 3.796 -0.448 - 2TET H34 84 3.996 3.832 -0.701 - 2TET H35 85 4.039 3.710 -0.821 - 2TET H36 86 4.165 3.830 -0.755 - 2TET H37 87 3.389 3.272 -0.462 - 2TET H38 88 3.435 3.131 -0.264 - 3TET C45 89 4.260 3.782 -0.451 - 3TET O5 90 4.362 3.751 -0.513 - 3TET C46 91 4.279 3.839 -0.312 - 3TET C47 92 4.172 3.888 -0.232 - 3TET C48 93 4.193 3.937 -0.103 - 3TET C49 94 4.321 3.944 -0.052 - 3TET C50 95 4.346 4.002 0.079 - 3TET C51 96 4.313 3.945 0.198 - 3TET C52 97 4.331 4.013 0.323 - 3TET C53 98 4.383 4.144 0.321 - 3TET O6 99 4.406 4.204 0.448 - 3TET C54 100 4.383 4.345 0.449 - 3TET C55 101 4.420 4.200 0.195 - 3TET C56 102 4.406 4.126 0.077 - 3TET C57 103 4.274 3.804 0.200 - 3TET C58 104 4.361 3.706 0.147 - 3TET C59 105 4.326 3.570 0.144 - 3TET C60 106 4.200 3.533 0.193 - 3TET C61 107 4.108 3.635 0.237 - 3TET C62 108 4.147 3.770 0.245 - 3TET C63 109 3.967 3.599 0.276 - 3TET N3 110 3.879 3.671 0.185 - 3TET C64 111 3.936 3.642 0.418 - 3TET C65 112 4.429 3.894 -0.125 - 3TET C66 113 4.407 3.848 -0.254 - 3TET H39 114 4.069 3.881 -0.267 - 3TET H40 115 4.110 3.963 -0.037 - 3TET H41 116 4.316 3.947 0.408 - 3TET H42 117 4.392 4.376 0.554 - 3TET H43 118 4.288 4.370 0.404 - 3TET H44 119 4.465 4.400 0.402 - 3TET H45 120 4.465 4.299 0.197 - 3TET H46 121 4.450 4.174 -0.010 - 3TET H47 122 4.452 3.746 0.104 - 3TET H48 123 4.392 3.500 0.094 - 3TET H49 124 4.175 3.427 0.190 - 3TET H50 125 4.079 3.845 0.285 - 3TET H51 126 3.944 3.492 0.275 - 3TET H52 127 3.892 3.772 0.188 - 3TET H53 128 3.831 3.620 0.446 - 3TET H54 129 3.961 3.747 0.430 - 3TET H55 130 3.990 3.577 0.488 - 3TET H56 131 4.529 3.887 -0.086 - 3TET H57 132 4.495 3.815 -0.307 - 4TET C67 133 3.794 3.628 0.091 - 4TET O7 134 3.754 3.515 0.101 - 4TET C68 135 3.734 3.719 -0.011 - 4TET C69 136 3.799 3.837 -0.046 - 4TET C70 137 3.738 3.923 -0.142 - 4TET C71 138 3.618 3.893 -0.205 - 4TET C72 139 3.562 3.983 -0.308 - 4TET C73 140 3.561 4.127 -0.302 - 4TET C74 141 3.519 4.196 -0.417 - 4TET C75 142 3.476 4.135 -0.536 - 4TET O8 143 3.457 4.222 -0.638 - 4TET C76 144 3.409 4.160 -0.763 - 4TET C77 145 3.482 3.995 -0.542 - 4TET C78 146 3.525 3.922 -0.428 - 4TET C79 147 3.577 4.201 -0.175 - 4TET C80 148 3.644 4.322 -0.172 - 4TET C81 149 3.664 4.399 -0.053 - 4TET C82 150 3.632 4.342 0.067 - 4TET C83 151 3.570 4.213 0.073 - 4TET C84 152 3.540 4.147 -0.049 - 4TET C85 153 3.552 4.151 0.207 - 4TET N4 154 3.654 4.042 0.209 - 4TET C86 155 3.416 4.081 0.225 - 4TET C87 156 3.556 3.776 -0.172 - 4TET C88 157 3.608 3.693 -0.072 - 4TET H58 158 3.901 3.856 -0.014 - 4TET H59 159 3.798 4.011 -0.166 - 4TET H60 160 3.508 4.304 -0.407 - 4TET H61 161 3.380 4.238 -0.836 - 4TET H62 162 3.316 4.107 -0.741 - 4TET H63 163 3.483 4.096 -0.809 - 4TET H64 164 3.451 3.944 -0.633 - 4TET H65 165 3.546 3.817 -0.442 - 4TET H66 166 3.674 4.373 -0.262 - 4TET H67 167 3.712 4.496 -0.059 - 4TET H68 168 3.651 4.395 0.160 - 4TET H69 169 3.492 4.050 -0.048 - 4TET H70 170 3.567 4.227 0.283 - 4TET H71 171 3.652 3.977 0.130 - 4TET H72 172 3.339 4.151 0.193 - 4TET H73 173 3.409 4.063 0.333 - 4TET H74 174 3.411 3.984 0.176 - 4TET H75 175 3.467 3.751 -0.231 - 4TET H76 176 3.555 3.601 -0.046 - 5CAP C89 177 3.851 2.343 0.720 - 5CAP O9 178 3.905 2.459 0.657 - 5CAP H77 179 3.921 2.308 0.796 - 5CAP H78 180 3.831 2.261 0.650 - 5CAP H79 181 3.757 2.376 0.763 - 6CAP C90 182 3.968 4.106 0.514 - 6CAP C91 183 3.922 4.203 0.407 - 6CAP C92 184 4.024 4.222 0.292 - 6CAP C93 185 3.894 4.341 0.470 - 6CAP O10 186 3.794 4.165 0.355 - 6CAP C94 187 3.776 4.062 0.269 - 6CAP O11 188 3.853 3.971 0.245 - 6CAP H80 189 3.992 4.005 0.480 - 6CAP H81 190 3.898 4.100 0.598 - 6CAP H82 191 4.059 4.152 0.554 - 6CAP H83 192 3.982 4.270 0.203 - 6CAP H84 193 4.068 4.128 0.258 - 6CAP H85 194 4.109 4.282 0.329 - 6CAP H86 195 3.988 4.385 0.501 - 6CAP H87 196 3.834 4.404 0.404 - 6CAP H88 197 3.833 4.332 0.562 - 4.32517 4.32517 4.32517 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194000.0 - 197 - 1TET C1 1 3.836 3.044 0.666 - 1TET O1 2 3.775 2.938 0.682 - 1TET C2 3 3.943 3.056 0.566 - 1TET C3 4 3.981 2.946 0.485 - 1TET C4 5 4.068 2.963 0.377 - 1TET C5 6 4.130 3.084 0.348 - 1TET C6 7 4.220 3.095 0.232 - 1TET C7 8 4.191 3.039 0.104 - 1TET C8 9 4.291 3.028 0.003 - 1TET C9 10 4.418 3.072 0.024 - 1TET O2 11 4.520 3.061 -0.068 - 1TET C10 12 4.497 3.067 -0.208 - 1TET C11 13 4.449 3.131 0.148 - 1TET C12 14 4.353 3.140 0.249 - 1TET C13 15 4.055 2.990 0.068 - 1TET C14 16 4.044 2.864 0.012 - 1TET C15 17 3.918 2.815 -0.011 - 1TET C16 18 3.804 2.885 0.025 - 1TET C17 19 3.810 3.013 0.080 - 1TET C18 20 3.940 3.064 0.098 - 1TET C19 21 3.681 3.083 0.097 - 1TET N1 22 3.667 3.176 -0.014 - 1TET C20 23 3.678 3.153 0.228 - 1TET C21 24 4.100 3.191 0.426 - 1TET C22 25 4.010 3.178 0.534 - 1TET H1 26 3.923 2.856 0.498 - 1TET H2 27 4.093 2.878 0.314 - 1TET H3 28 4.257 2.984 -0.090 - 1TET H4 29 4.469 2.966 -0.241 - 1TET H5 30 4.582 3.101 -0.266 - 1TET H6 31 4.410 3.131 -0.228 - 1TET H7 32 4.550 3.163 0.171 - 1TET H8 33 4.388 3.161 0.349 - 1TET H9 34 4.132 2.803 0.000 - 1TET H10 35 3.911 2.714 -0.048 - 1TET H11 36 3.702 2.851 0.018 - 1TET H12 37 3.949 3.166 0.136 - 1TET H13 38 3.596 3.014 0.108 - 1TET H14 39 3.738 3.249 -0.014 - 1TET H15 40 3.765 3.217 0.245 - 1TET H16 41 3.671 3.083 0.312 - 1TET H17 42 3.588 3.216 0.227 - 1TET H18 43 4.149 3.288 0.420 - 1TET H19 44 3.975 3.266 0.588 - 2TET C23 45 3.589 3.157 -0.124 - 2TET O3 46 3.505 3.070 -0.124 - 2TET C24 47 3.598 3.249 -0.236 - 2TET C25 48 3.700 3.345 -0.253 - 2TET C26 49 3.712 3.431 -0.366 - 2TET C27 50 3.608 3.436 -0.455 - 2TET C28 51 3.605 3.521 -0.579 - 2TET C29 52 3.722 3.545 -0.661 - 2TET C30 53 3.706 3.634 -0.767 - 2TET C31 54 3.587 3.696 -0.792 - 2TET O4 55 3.595 3.762 -0.909 - 2TET C32 56 3.485 3.842 -0.958 - 2TET C33 57 3.473 3.670 -0.715 - 2TET C34 58 3.484 3.582 -0.612 - 2TET C35 59 3.854 3.484 -0.644 - 2TET C36 60 3.870 3.349 -0.605 - 2TET C37 61 3.993 3.291 -0.577 - 2TET C38 62 4.097 3.376 -0.584 - 2TET C39 63 4.096 3.507 -0.634 - 2TET C40 64 3.970 3.561 -0.662 - 2TET C41 65 4.222 3.596 -0.640 - 2TET N2 66 4.232 3.670 -0.524 - 2TET C42 67 4.227 3.687 -0.765 - 2TET C43 68 3.500 3.345 -0.437 - 2TET C44 69 3.496 3.256 -0.330 - 2TET H20 70 3.784 3.347 -0.185 - 2TET H21 71 3.801 3.487 -0.393 - 2TET H22 72 3.793 3.639 -0.831 - 2TET H23 73 3.444 3.905 -0.878 - 2TET H24 74 3.401 3.783 -0.995 - 2TET H25 75 3.514 3.905 -1.042 - 2TET H26 76 3.378 3.715 -0.738 - 2TET H27 77 3.395 3.561 -0.555 - 2TET H28 78 3.786 3.283 -0.589 - 2TET H29 79 4.009 3.189 -0.543 - 2TET H30 80 4.191 3.332 -0.554 - 2TET H31 81 3.961 3.666 -0.689 - 2TET H32 82 4.308 3.528 -0.644 - 2TET H33 83 4.149 3.721 -0.495 - 2TET H34 84 4.324 3.734 -0.763 - 2TET H35 85 4.152 3.766 -0.758 - 2TET H36 86 4.208 3.629 -0.856 - 2TET H37 87 3.415 3.343 -0.505 - 2TET H38 88 3.405 3.199 -0.311 - 3TET C45 89 4.348 3.695 -0.446 - 3TET O5 90 4.451 3.658 -0.494 - 3TET C46 91 4.344 3.777 -0.317 - 3TET C47 92 4.222 3.804 -0.261 - 3TET C48 93 4.221 3.879 -0.138 - 3TET C49 94 4.336 3.921 -0.075 - 3TET C50 95 4.336 3.990 0.056 - 3TET C51 96 4.303 3.920 0.173 - 3TET C52 97 4.294 3.991 0.294 - 3TET C53 98 4.333 4.124 0.309 - 3TET O6 99 4.331 4.180 0.436 - 3TET C54 100 4.405 4.303 0.461 - 3TET C55 101 4.379 4.191 0.194 - 3TET C56 102 4.382 4.123 0.066 - 3TET C57 103 4.273 3.774 0.168 - 3TET C58 104 4.362 3.677 0.109 - 3TET C59 105 4.322 3.545 0.099 - 3TET C60 106 4.206 3.494 0.153 - 3TET C61 107 4.122 3.591 0.215 - 3TET C62 108 4.153 3.721 0.218 - 3TET C63 109 3.995 3.543 0.284 - 3TET N3 110 3.880 3.602 0.217 - 3TET C64 111 3.992 3.562 0.437 - 3TET C65 112 4.458 3.895 -0.135 - 3TET C66 113 4.464 3.816 -0.250 - 3TET H39 114 4.129 3.782 -0.312 - 3TET H40 115 4.124 3.904 -0.093 - 3TET H41 116 4.272 3.938 0.386 - 3TET H42 117 4.426 4.307 0.568 - 3TET H43 118 4.349 4.393 0.435 - 3TET H44 119 4.502 4.298 0.409 - 3TET H45 120 4.403 4.297 0.202 - 3TET H46 121 4.411 4.172 -0.026 - 3TET H47 122 4.458 3.709 0.071 - 3TET H48 123 4.386 3.477 0.045 - 3TET H49 124 4.176 3.390 0.148 - 3TET H50 125 4.090 3.781 0.283 - 3TET H51 126 3.986 3.435 0.269 - 3TET H52 127 3.866 3.703 0.223 - 3TET H53 128 4.082 3.520 0.482 - 3TET H54 129 3.902 3.517 0.480 - 3TET H55 130 3.993 3.666 0.472 - 3TET H56 131 4.548 3.926 -0.083 - 3TET H57 132 4.561 3.788 -0.290 - 4TET C67 133 3.799 3.542 0.119 - 4TET O7 134 3.793 3.423 0.098 - 4TET C68 135 3.733 3.631 0.016 - 4TET C69 136 3.781 3.760 -0.012 - 4TET C70 137 3.711 3.846 -0.093 - 4TET C71 138 3.589 3.810 -0.152 - 4TET C72 139 3.511 3.896 -0.235 - 4TET C73 140 3.480 4.028 -0.204 - 4TET C74 141 3.418 4.111 -0.294 - 4TET C75 142 3.371 4.066 -0.412 - 4TET O8 143 3.313 4.163 -0.493 - 4TET C76 144 3.282 4.121 -0.627 - 4TET C77 145 3.387 3.929 -0.452 - 4TET C78 146 3.459 3.847 -0.360 - 4TET C79 147 3.518 4.089 -0.079 - 4TET C80 148 3.583 4.216 -0.077 - 4TET C81 149 3.607 4.281 0.045 - 4TET C82 150 3.593 4.213 0.166 - 4TET C83 151 3.540 4.083 0.166 - 4TET C84 152 3.501 4.021 0.043 - 4TET C85 153 3.515 4.013 0.302 - 4TET N4 154 3.624 3.916 0.296 - 4TET C86 155 3.371 3.943 0.316 - 4TET C87 156 3.542 3.678 -0.128 - 4TET C88 157 3.618 3.589 -0.052 - 4TET H58 158 3.873 3.787 0.038 - 4TET H59 159 3.755 3.945 -0.102 - 4TET H60 160 3.397 4.213 -0.265 - 4TET H61 161 3.265 4.210 -0.689 - 4TET H62 162 3.199 4.049 -0.636 - 4TET H63 163 3.367 4.070 -0.673 - 4TET H64 164 3.344 3.886 -0.542 - 4TET H65 165 3.482 3.745 -0.384 - 4TET H66 166 3.601 4.262 -0.174 - 4TET H67 167 3.648 4.381 0.050 - 4TET H68 168 3.619 4.266 0.257 - 4TET H69 169 3.456 3.923 0.050 - 4TET H70 170 3.528 4.082 0.385 - 4TET H71 171 3.621 3.849 0.219 - 4TET H72 172 3.352 3.905 0.417 - 4TET H73 173 3.365 3.862 0.243 - 4TET H74 174 3.291 4.010 0.282 - 4TET H75 175 3.443 3.645 -0.161 - 4TET H76 176 3.581 3.490 -0.029 - 5CAP C89 177 3.711 3.149 0.834 - 5CAP O9 178 3.802 3.162 0.724 - 5CAP H77 179 3.741 3.075 0.909 - 5CAP H78 180 3.610 3.122 0.799 - 5CAP H79 181 3.693 3.247 0.878 - 6CAP C90 182 3.935 3.950 0.600 - 6CAP C91 183 3.883 4.067 0.510 - 6CAP C92 184 3.994 4.108 0.415 - 6CAP C93 185 3.854 4.182 0.603 - 6CAP O10 186 3.761 4.043 0.440 - 6CAP C94 187 3.749 3.947 0.348 - 6CAP O11 188 3.832 3.865 0.311 - 6CAP H80 189 3.869 3.926 0.685 - 6CAP H81 190 4.031 3.980 0.642 - 6CAP H82 191 3.960 3.859 0.546 - 6CAP H83 192 4.087 4.121 0.472 - 6CAP H84 193 3.979 4.200 0.359 - 6CAP H85 194 4.012 4.035 0.335 - 6CAP H86 195 3.819 4.267 0.545 - 6CAP H87 196 3.776 4.146 0.672 - 6CAP H88 197 3.931 4.229 0.666 - 4.32435 4.32435 4.32435 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196000.0 - 197 - 1TET C1 1 4.280 2.891 0.827 - 1TET O1 2 4.396 2.911 0.859 - 1TET C2 3 4.253 2.844 0.687 - 1TET C3 4 4.355 2.833 0.590 - 1TET C4 5 4.329 2.782 0.461 - 1TET C5 6 4.195 2.747 0.424 - 1TET C6 7 4.167 2.692 0.292 - 1TET C7 8 4.108 2.767 0.190 - 1TET C8 9 4.084 2.699 0.065 - 1TET C9 10 4.137 2.572 0.036 - 1TET O2 11 4.138 2.511 -0.087 - 1TET C10 12 4.073 2.578 -0.197 - 1TET C11 13 4.196 2.500 0.138 - 1TET C12 14 4.210 2.560 0.268 - 1TET C13 15 4.057 2.907 0.198 - 1TET C14 16 4.134 3.011 0.239 - 1TET C15 17 4.089 3.145 0.234 - 1TET C16 18 3.961 3.170 0.187 - 1TET C17 19 3.876 3.062 0.143 - 1TET C18 20 3.931 2.934 0.150 - 1TET C19 21 3.729 3.096 0.098 - 1TET N1 22 3.735 3.168 -0.034 - 1TET C20 23 3.649 3.171 0.200 - 1TET C21 24 4.090 2.777 0.512 - 1TET C22 25 4.125 2.820 0.647 - 1TET H1 26 4.458 2.857 0.618 - 1TET H2 27 4.415 2.768 0.396 - 1TET H3 28 4.041 2.758 -0.014 - 1TET H4 29 4.127 2.665 -0.233 - 1TET H5 30 3.970 2.608 -0.180 - 1TET H6 31 4.061 2.509 -0.282 - 1TET H7 32 4.243 2.406 0.116 - 1TET H8 33 4.253 2.509 0.355 - 1TET H9 34 4.232 2.990 0.283 - 1TET H10 35 4.155 3.225 0.262 - 1TET H11 36 3.929 3.274 0.192 - 1TET H12 37 3.877 2.842 0.130 - 1TET H13 38 3.682 2.999 0.083 - 1TET H14 39 3.759 3.267 -0.026 - 1TET H15 40 3.685 3.274 0.217 - 1TET H16 41 3.651 3.115 0.293 - 1TET H17 42 3.547 3.184 0.163 - 1TET H18 43 3.987 2.763 0.483 - 1TET H19 44 4.039 2.835 0.712 - 2TET C23 45 3.652 3.139 -0.140 - 2TET O3 46 3.582 3.043 -0.145 - 2TET C24 47 3.632 3.238 -0.253 - 2TET C25 48 3.542 3.210 -0.362 - 2TET C26 49 3.533 3.294 -0.470 - 2TET C27 50 3.609 3.414 -0.478 - 2TET C28 51 3.597 3.500 -0.597 - 2TET C29 52 3.710 3.569 -0.653 - 2TET C30 53 3.684 3.640 -0.774 - 2TET C31 54 3.557 3.661 -0.821 - 2TET O4 55 3.538 3.740 -0.933 - 2TET C32 56 3.432 3.714 -1.020 - 2TET C33 57 3.450 3.598 -0.755 - 2TET C34 58 3.470 3.514 -0.646 - 2TET C35 59 3.854 3.557 -0.613 - 2TET C36 60 3.915 3.435 -0.573 - 2TET C37 61 4.052 3.439 -0.545 - 2TET C38 62 4.125 3.559 -0.558 - 2TET C39 63 4.067 3.677 -0.603 - 2TET C40 64 3.935 3.672 -0.625 - 2TET C41 65 4.147 3.802 -0.611 - 2TET N2 66 4.160 3.851 -0.475 - 2TET C42 67 4.091 3.911 -0.700 - 2TET C43 68 3.685 3.448 -0.366 - 2TET C44 69 3.698 3.359 -0.260 - 2TET H20 70 3.479 3.121 -0.364 - 2TET H21 71 3.471 3.261 -0.554 - 2TET H22 72 3.754 3.694 -0.836 - 2TET H23 73 3.437 3.606 -1.042 - 2TET H24 74 3.440 3.759 -1.118 - 2TET H25 75 3.332 3.730 -0.981 - 2TET H26 76 3.347 3.595 -0.787 - 2TET H27 77 3.384 3.467 -0.600 - 2TET H28 78 3.855 3.346 -0.568 - 2TET H29 79 4.100 3.346 -0.512 - 2TET H30 80 4.231 3.549 -0.537 - 2TET H31 81 3.875 3.758 -0.651 - 2TET H32 82 4.248 3.771 -0.641 - 2TET H33 83 4.084 3.829 -0.410 - 2TET H34 84 3.989 3.940 -0.674 - 2TET H35 85 4.069 3.868 -0.799 - 2TET H36 86 4.155 3.999 -0.707 - 2TET H37 87 3.727 3.548 -0.354 - 2TET H38 88 3.758 3.385 -0.174 - 3TET C45 89 4.270 3.913 -0.423 - 3TET O5 90 4.367 3.938 -0.499 - 3TET C46 91 4.269 3.949 -0.277 - 3TET C47 92 4.377 4.023 -0.227 - 3TET C48 93 4.393 4.046 -0.090 - 3TET C49 94 4.295 4.014 0.006 - 3TET C50 95 4.312 4.051 0.144 - 3TET C51 96 4.300 3.957 0.247 - 3TET C52 97 4.317 4.007 0.378 - 3TET C53 98 4.346 4.141 0.404 - 3TET O6 99 4.359 4.192 0.531 - 3TET C54 100 4.300 4.124 0.640 - 3TET C55 101 4.346 4.233 0.301 - 3TET C56 102 4.324 4.185 0.168 - 3TET C57 103 4.269 3.812 0.225 - 3TET C58 104 4.359 3.724 0.167 - 3TET C59 105 4.330 3.590 0.153 - 3TET C60 106 4.207 3.540 0.194 - 3TET C61 107 4.110 3.631 0.246 - 3TET C62 108 4.146 3.766 0.267 - 3TET C63 109 3.967 3.591 0.266 - 3TET N3 110 3.893 3.668 0.166 - 3TET C64 111 3.916 3.627 0.408 - 3TET C65 112 4.178 3.955 -0.042 - 3TET C66 113 4.167 3.917 -0.178 - 3TET H39 114 4.447 4.059 -0.303 - 3TET H40 115 4.473 4.110 -0.053 - 3TET H41 116 4.318 3.933 0.458 - 3TET H42 117 4.290 4.190 0.727 - 3TET H43 118 4.356 4.035 0.667 - 3TET H44 119 4.204 4.085 0.605 - 3TET H45 120 4.358 4.339 0.321 - 3TET H46 121 4.319 4.257 0.087 - 3TET H47 122 4.453 3.766 0.129 - 3TET H48 123 4.407 3.525 0.114 - 3TET H49 124 4.183 3.435 0.186 - 3TET H50 125 4.077 3.842 0.303 - 3TET H51 126 3.966 3.482 0.251 - 3TET H52 127 3.869 3.765 0.189 - 3TET H53 128 3.985 3.592 0.485 - 3TET H54 129 3.820 3.577 0.422 - 3TET H55 130 3.906 3.735 0.417 - 3TET H56 131 4.098 3.930 0.027 - 3TET H57 132 4.076 3.871 -0.213 - 4TET C67 133 3.811 3.616 0.072 - 4TET O7 134 3.798 3.499 0.052 - 4TET C68 135 3.741 3.707 -0.022 - 4TET C69 136 3.629 3.668 -0.096 - 4TET C70 137 3.579 3.747 -0.193 - 4TET C71 138 3.627 3.871 -0.224 - 4TET C72 139 3.568 3.951 -0.336 - 4TET C73 140 3.526 4.087 -0.319 - 4TET C74 141 3.461 4.148 -0.421 - 4TET C75 142 3.435 4.084 -0.541 - 4TET O8 143 3.371 4.159 -0.633 - 4TET C76 144 3.331 4.099 -0.757 - 4TET C77 145 3.481 3.954 -0.563 - 4TET C78 146 3.548 3.887 -0.462 - 4TET C79 147 3.522 4.160 -0.192 - 4TET C80 148 3.565 4.296 -0.195 - 4TET C81 149 3.578 4.374 -0.084 - 4TET C82 150 3.553 4.310 0.041 - 4TET C83 151 3.503 4.179 0.054 - 4TET C84 152 3.485 4.104 -0.065 - 4TET C85 153 3.482 4.122 0.193 - 4TET N4 154 3.576 4.013 0.203 - 4TET C86 155 3.339 4.074 0.225 - 4TET C87 156 3.740 3.914 -0.148 - 4TET C88 157 3.803 3.829 -0.055 - 4TET H58 158 3.588 3.570 -0.070 - 4TET H59 159 3.504 3.703 -0.257 - 4TET H60 160 3.423 4.249 -0.423 - 4TET H61 161 3.302 3.994 -0.747 - 4TET H62 162 3.412 4.099 -0.830 - 4TET H63 163 3.247 4.158 -0.797 - 4TET H64 164 3.464 3.907 -0.659 - 4TET H65 165 3.588 3.787 -0.468 - 4TET H66 166 3.594 4.349 -0.285 - 4TET H67 167 3.626 4.469 -0.100 - 4TET H68 168 3.577 4.366 0.131 - 4TET H69 169 3.465 3.999 -0.057 - 4TET H70 170 3.507 4.202 0.263 - 4TET H71 171 3.567 3.938 0.134 - 4TET H72 172 3.272 4.159 0.228 - 4TET H73 173 3.333 4.024 0.323 - 4TET H74 174 3.305 4.003 0.149 - 4TET H75 175 3.784 4.011 -0.168 - 4TET H76 176 3.898 3.862 -0.014 - 5CAP C89 177 4.190 3.002 1.015 - 5CAP O9 178 4.166 2.919 0.900 - 5CAP H77 179 4.099 3.061 1.033 - 5CAP H78 180 4.268 3.076 0.997 - 5CAP H79 181 4.217 2.943 1.103 - 6CAP C90 182 3.836 4.321 0.451 - 6CAP C91 183 3.858 4.184 0.379 - 6CAP C92 184 3.919 4.076 0.475 - 6CAP C93 185 3.949 4.219 0.257 - 6CAP O10 186 3.727 4.143 0.342 - 6CAP C94 187 3.706 4.038 0.251 - 6CAP O11 188 3.788 3.967 0.203 - 6CAP H80 189 3.815 4.398 0.375 - 6CAP H81 190 3.921 4.349 0.514 - 6CAP H82 191 3.749 4.317 0.519 - 6CAP H83 192 3.966 3.999 0.415 - 6CAP H84 193 3.836 4.041 0.536 - 6CAP H85 194 3.989 4.126 0.543 - 6CAP H86 195 3.971 4.130 0.199 - 6CAP H87 196 3.898 4.293 0.193 - 6CAP H88 197 4.047 4.252 0.293 - 4.33497 4.33497 4.33497 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200000.0 - 197 - 1TET C1 1 4.414 2.850 0.637 - 1TET O1 2 4.536 2.833 0.623 - 1TET C2 3 4.322 2.783 0.541 - 1TET C3 4 4.367 2.695 0.439 - 1TET C4 5 4.278 2.635 0.348 - 1TET C5 6 4.139 2.660 0.360 - 1TET C6 7 4.051 2.597 0.259 - 1TET C7 8 3.989 2.673 0.157 - 1TET C8 9 3.898 2.604 0.070 - 1TET C9 10 3.872 2.468 0.082 - 1TET O2 11 3.793 2.398 -0.001 - 1TET C10 12 3.719 2.471 -0.096 - 1TET C11 13 3.939 2.397 0.186 - 1TET C12 14 4.023 2.461 0.279 - 1TET C13 15 4.016 2.817 0.141 - 1TET C14 16 4.151 2.868 0.119 - 1TET C15 17 4.175 3.009 0.127 - 1TET C16 18 4.069 3.094 0.158 - 1TET C17 19 3.940 3.040 0.162 - 1TET C18 20 3.914 2.906 0.155 - 1TET C19 21 3.819 3.132 0.172 - 1TET N1 22 3.801 3.200 0.046 - 1TET C20 23 3.828 3.238 0.281 - 1TET C21 24 4.093 2.756 0.454 - 1TET C22 25 4.181 2.814 0.547 - 1TET H1 26 4.471 2.667 0.426 - 1TET H2 27 4.312 2.572 0.267 - 1TET H3 28 3.859 2.673 -0.005 - 1TET H4 29 3.767 2.558 -0.144 - 1TET H5 30 3.633 2.512 -0.043 - 1TET H6 31 3.672 2.401 -0.165 - 1TET H7 32 3.927 2.290 0.203 - 1TET H8 33 4.069 2.406 0.360 - 1TET H9 34 4.229 2.796 0.100 - 1TET H10 35 4.280 3.036 0.116 - 1TET H11 36 4.084 3.201 0.167 - 1TET H12 37 3.813 2.868 0.172 - 1TET H13 38 3.734 3.066 0.188 - 1TET H14 39 3.849 3.289 0.035 - 1TET H15 40 3.742 3.305 0.274 - 1TET H16 41 3.915 3.301 0.263 - 1TET H17 42 3.830 3.190 0.380 - 1TET H18 43 3.987 2.776 0.463 - 1TET H19 44 4.138 2.871 0.627 - 2TET C23 45 3.735 3.152 -0.061 - 2TET O3 46 3.695 3.038 -0.056 - 2TET C24 47 3.714 3.232 -0.186 - 2TET C25 48 3.638 3.173 -0.291 - 2TET C26 49 3.617 3.244 -0.408 - 2TET C27 50 3.676 3.372 -0.434 - 2TET C28 51 3.654 3.450 -0.552 - 2TET C29 52 3.751 3.521 -0.622 - 2TET C30 53 3.713 3.604 -0.728 - 2TET C31 54 3.579 3.619 -0.766 - 2TET O4 55 3.554 3.705 -0.869 - 2TET C32 56 3.414 3.728 -0.902 - 2TET C33 57 3.486 3.546 -0.693 - 2TET C34 58 3.522 3.456 -0.596 - 2TET C35 59 3.902 3.509 -0.601 - 2TET C36 60 3.967 3.390 -0.587 - 2TET C37 61 4.107 3.388 -0.585 - 2TET C38 62 4.181 3.506 -0.581 - 2TET C39 63 4.115 3.628 -0.576 - 2TET C40 64 3.975 3.631 -0.588 - 2TET C41 65 4.199 3.759 -0.580 - 2TET N2 66 4.177 3.841 -0.462 - 2TET C42 67 4.155 3.839 -0.704 - 2TET C43 68 3.760 3.422 -0.334 - 2TET C44 69 3.780 3.350 -0.214 - 2TET H20 70 3.603 3.071 -0.278 - 2TET H21 71 3.556 3.201 -0.486 - 2TET H22 72 3.787 3.659 -0.786 - 2TET H23 73 3.356 3.777 -0.824 - 2TET H24 74 3.361 3.638 -0.930 - 2TET H25 75 3.416 3.796 -0.988 - 2TET H26 76 3.381 3.561 -0.719 - 2TET H27 77 3.449 3.388 -0.554 - 2TET H28 78 3.908 3.300 -0.593 - 2TET H29 79 4.159 3.293 -0.576 - 2TET H30 80 4.288 3.502 -0.566 - 2TET H31 81 3.917 3.723 -0.596 - 2TET H32 82 4.301 3.729 -0.602 - 2TET H33 83 4.097 3.820 -0.401 - 2TET H34 84 4.227 3.917 -0.730 - 2TET H35 85 4.059 3.889 -0.690 - 2TET H36 86 4.138 3.764 -0.781 - 2TET H37 87 3.817 3.513 -0.352 - 2TET H38 88 3.843 3.390 -0.136 - 3TET C45 89 4.276 3.925 -0.410 - 3TET O5 90 4.381 3.938 -0.477 - 3TET C46 91 4.267 3.993 -0.276 - 3TET C47 92 4.366 4.085 -0.230 - 3TET C48 93 4.366 4.131 -0.094 - 3TET C49 94 4.268 4.097 -0.010 - 3TET C50 95 4.266 4.146 0.131 - 3TET C51 96 4.239 4.060 0.237 - 3TET C52 97 4.238 4.104 0.371 - 3TET C53 98 4.246 4.239 0.400 - 3TET O6 99 4.246 4.277 0.532 - 3TET C54 100 4.186 4.404 0.572 - 3TET C55 101 4.271 4.331 0.296 - 3TET C56 102 4.281 4.279 0.167 - 3TET C57 103 4.227 3.909 0.212 - 3TET C58 104 4.330 3.839 0.154 - 3TET C59 105 4.326 3.701 0.141 - 3TET C60 106 4.210 3.633 0.185 - 3TET C61 107 4.104 3.707 0.239 - 3TET C62 108 4.113 3.843 0.258 - 3TET C63 109 3.976 3.636 0.275 - 3TET N3 110 3.864 3.697 0.197 - 3TET C64 111 3.953 3.648 0.424 - 3TET C65 112 4.161 4.014 -0.056 - 3TET C66 113 4.169 3.959 -0.183 - 3TET H39 114 4.443 4.121 -0.298 - 3TET H40 115 4.446 4.198 -0.066 - 3TET H41 116 4.222 4.040 0.456 - 3TET H42 117 4.232 4.487 0.519 - 3TET H43 118 4.190 4.419 0.680 - 3TET H44 119 4.077 4.406 0.562 - 3TET H45 120 4.286 4.438 0.312 - 3TET H46 121 4.303 4.349 0.087 - 3TET H47 122 4.423 3.885 0.120 - 3TET H48 123 4.407 3.640 0.099 - 3TET H49 124 4.192 3.528 0.167 - 3TET H50 125 4.034 3.892 0.313 - 3TET H51 126 3.982 3.529 0.250 - 3TET H52 127 3.849 3.797 0.200 - 3TET H53 128 3.867 3.584 0.452 - 3TET H54 129 3.932 3.751 0.454 - 3TET H55 130 4.038 3.613 0.484 - 3TET H56 131 4.076 3.996 0.007 - 3TET H57 132 4.092 3.892 -0.224 - 4TET C67 133 3.819 3.635 0.083 - 4TET O7 134 3.830 3.509 0.076 - 4TET C68 135 3.751 3.707 -0.028 - 4TET C69 136 3.648 3.645 -0.099 - 4TET C70 137 3.584 3.718 -0.200 - 4TET C71 138 3.626 3.847 -0.234 - 4TET C72 139 3.562 3.933 -0.336 - 4TET C73 140 3.514 4.067 -0.326 - 4TET C74 141 3.466 4.130 -0.445 - 4TET C75 142 3.454 4.061 -0.569 - 4TET O8 143 3.398 4.111 -0.680 - 4TET C76 144 3.379 4.250 -0.692 - 4TET C77 145 3.504 3.930 -0.574 - 4TET C78 146 3.559 3.870 -0.464 - 4TET C79 147 3.513 4.139 -0.200 - 4TET C80 148 3.556 4.271 -0.192 - 4TET C81 149 3.578 4.339 -0.068 - 4TET C82 150 3.548 4.270 0.049 - 4TET C83 151 3.506 4.142 0.047 - 4TET C84 152 3.487 4.075 -0.075 - 4TET C85 153 3.491 4.057 0.168 - 4TET N4 154 3.614 3.988 0.191 - 4TET C86 155 3.371 3.955 0.169 - 4TET C87 156 3.728 3.904 -0.160 - 4TET C88 157 3.791 3.838 -0.057 - 4TET H58 158 3.602 3.551 -0.074 - 4TET H59 159 3.493 3.689 -0.250 - 4TET H60 160 3.427 4.229 -0.430 - 4TET H61 161 3.476 4.302 -0.689 - 4TET H62 162 3.314 4.283 -0.610 - 4TET H63 163 3.332 4.272 -0.788 - 4TET H64 164 3.501 3.871 -0.665 - 4TET H65 165 3.596 3.769 -0.478 - 4TET H66 166 3.579 4.331 -0.280 - 4TET H67 167 3.608 4.443 -0.076 - 4TET H68 168 3.561 4.317 0.146 - 4TET H69 169 3.463 3.970 -0.090 - 4TET H70 170 3.469 4.124 0.252 - 4TET H71 171 3.642 3.924 0.117 - 4TET H72 172 3.383 3.863 0.110 - 4TET H73 173 3.276 4.002 0.142 - 4TET H74 174 3.356 3.925 0.273 - 4TET H75 175 3.769 4.000 -0.187 - 4TET H76 176 3.873 3.889 -0.007 - 5CAP C89 177 4.449 3.040 0.770 - 5CAP O9 178 4.359 2.939 0.726 - 5CAP H77 179 4.405 3.110 0.842 - 5CAP H78 180 4.491 3.101 0.689 - 5CAP H79 181 4.527 2.991 0.827 - 6CAP C90 182 3.717 4.340 0.477 - 6CAP C91 183 3.791 4.224 0.420 - 6CAP C92 184 3.871 4.142 0.522 - 6CAP C93 185 3.894 4.289 0.318 - 6CAP O10 186 3.687 4.149 0.346 - 6CAP C94 187 3.712 4.027 0.278 - 6CAP O11 188 3.820 3.969 0.262 - 6CAP H80 189 3.667 4.405 0.403 - 6CAP H81 190 3.778 4.404 0.541 - 6CAP H82 191 3.634 4.304 0.539 - 6CAP H83 192 3.937 4.069 0.475 - 6CAP H84 193 3.798 4.087 0.584 - 6CAP H85 194 3.934 4.204 0.587 - 6CAP H86 195 3.944 4.210 0.262 - 6CAP H87 196 3.840 4.356 0.251 - 6CAP H88 197 3.965 4.350 0.377 - 4.30257 4.30257 4.30257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204000.0 - 197 - 1TET C1 1 4.143 3.236 0.725 - 1TET O1 2 4.235 3.258 0.808 - 1TET C2 3 4.145 3.113 0.638 - 1TET C3 4 4.263 3.039 0.618 - 1TET C4 5 4.262 2.921 0.547 - 1TET C5 6 4.143 2.877 0.478 - 1TET C6 7 4.151 2.760 0.390 - 1TET C7 8 4.115 2.754 0.253 - 1TET C8 9 4.125 2.628 0.186 - 1TET C9 10 4.157 2.509 0.254 - 1TET O2 11 4.171 2.387 0.203 - 1TET C10 12 4.165 2.363 0.062 - 1TET C11 13 4.192 2.519 0.389 - 1TET C12 14 4.190 2.643 0.452 - 1TET C13 15 4.084 2.873 0.173 - 1TET C14 16 4.175 2.977 0.168 - 1TET C15 17 4.149 3.097 0.103 - 1TET C16 18 4.020 3.112 0.044 - 1TET C17 19 3.926 3.008 0.048 - 1TET C18 20 3.965 2.890 0.112 - 1TET C19 21 3.785 3.021 -0.007 - 1TET N1 22 3.778 3.125 -0.112 - 1TET C20 23 3.687 3.059 0.101 - 1TET C21 24 4.027 2.960 0.489 - 1TET C22 25 4.029 3.076 0.568 - 1TET H1 26 4.356 3.068 0.667 - 1TET H2 27 4.355 2.870 0.522 - 1TET H3 28 4.092 2.619 0.083 - 1TET H4 29 4.225 2.430 0.000 - 1TET H5 30 4.059 2.361 0.035 - 1TET H6 31 4.203 2.262 0.041 - 1TET H7 32 4.215 2.431 0.448 - 1TET H8 33 4.209 2.647 0.559 - 1TET H9 34 4.272 2.967 0.216 - 1TET H10 35 4.223 3.177 0.096 - 1TET H11 36 3.990 3.197 -0.016 - 1TET H12 37 3.887 2.819 0.135 - 1TET H13 38 3.757 2.923 -0.045 - 1TET H14 39 3.752 3.219 -0.080 - 1TET H15 40 3.588 3.058 0.055 - 1TET H16 41 3.713 3.159 0.139 - 1TET H17 42 3.695 2.987 0.182 - 1TET H18 43 3.940 2.933 0.430 - 1TET H19 44 3.939 3.136 0.571 - 2TET C23 45 3.805 3.110 -0.247 - 2TET O3 46 3.825 3.001 -0.297 - 2TET C24 47 3.774 3.218 -0.337 - 2TET C25 48 3.707 3.198 -0.462 - 2TET C26 49 3.666 3.305 -0.546 - 2TET C27 50 3.703 3.441 -0.516 - 2TET C28 51 3.656 3.549 -0.606 - 2TET C29 52 3.737 3.648 -0.662 - 2TET C30 53 3.672 3.748 -0.743 - 2TET C31 54 3.533 3.757 -0.760 - 2TET O4 55 3.477 3.864 -0.829 - 2TET C32 56 3.350 3.845 -0.879 - 2TET C33 57 3.460 3.655 -0.703 - 2TET C34 58 3.519 3.549 -0.629 - 2TET C35 59 3.888 3.645 -0.654 - 2TET C36 60 3.967 3.533 -0.679 - 2TET C37 61 4.107 3.541 -0.688 - 2TET C38 62 4.169 3.666 -0.676 - 2TET C39 63 4.096 3.777 -0.644 - 2TET C40 64 3.954 3.768 -0.635 - 2TET C41 65 4.171 3.911 -0.625 - 2TET N2 66 4.190 3.939 -0.483 - 2TET C42 67 4.106 4.029 -0.684 - 2TET C43 68 3.774 3.456 -0.395 - 2TET C44 69 3.811 3.350 -0.304 - 2TET H20 70 3.693 3.094 -0.492 - 2TET H21 71 3.616 3.290 -0.641 - 2TET H22 72 3.725 3.835 -0.783 - 2TET H23 73 3.278 3.830 -0.797 - 2TET H24 74 3.335 3.758 -0.943 - 2TET H25 75 3.322 3.934 -0.936 - 2TET H26 76 3.354 3.649 -0.724 - 2TET H27 77 3.456 3.469 -0.587 - 2TET H28 78 3.918 3.437 -0.700 - 2TET H29 79 4.169 3.453 -0.704 - 2TET H30 80 4.276 3.669 -0.693 - 2TET H31 81 3.895 3.856 -0.611 - 2TET H32 82 4.267 3.893 -0.674 - 2TET H33 83 4.112 3.917 -0.422 - 2TET H34 84 4.174 4.113 -0.671 - 2TET H35 85 4.010 4.052 -0.637 - 2TET H36 86 4.087 4.014 -0.792 - 2TET H37 87 3.796 3.556 -0.361 - 2TET H38 88 3.858 3.363 -0.207 - 3TET C45 89 4.316 3.959 -0.426 - 3TET O5 90 4.420 3.984 -0.491 - 3TET C46 91 4.319 3.965 -0.279 - 3TET C47 92 4.436 3.994 -0.211 - 3TET C48 93 4.441 3.996 -0.073 - 3TET C49 94 4.324 3.974 -0.001 - 3TET C50 95 4.332 3.989 0.146 - 3TET C51 96 4.284 3.890 0.239 - 3TET C52 97 4.287 3.927 0.374 - 3TET C53 98 4.336 4.047 0.424 - 3TET O6 99 4.341 4.069 0.560 - 3TET C54 100 4.444 4.153 0.621 - 3TET C55 101 4.382 4.142 0.327 - 3TET C56 102 4.384 4.108 0.190 - 3TET C57 103 4.230 3.757 0.191 - 3TET C58 104 4.306 3.688 0.097 - 3TET C59 105 4.264 3.560 0.049 - 3TET C60 106 4.148 3.500 0.098 - 3TET C61 107 4.075 3.567 0.195 - 3TET C62 108 4.116 3.698 0.242 - 3TET C63 109 3.942 3.505 0.235 - 3TET N3 110 3.847 3.577 0.160 - 3TET C64 111 3.906 3.513 0.381 - 3TET C65 112 4.206 3.942 -0.068 - 3TET C66 113 4.203 3.932 -0.206 - 3TET H39 114 4.530 4.008 -0.264 - 3TET H40 115 4.534 4.001 -0.019 - 3TET H41 116 4.243 3.857 0.444 - 3TET H42 117 4.465 4.125 0.725 - 3TET H43 118 4.422 4.260 0.621 - 3TET H44 119 4.538 4.139 0.567 - 3TET H45 120 4.421 4.242 0.343 - 3TET H46 121 4.416 4.185 0.119 - 3TET H47 122 4.395 3.736 0.060 - 3TET H48 123 4.323 3.512 -0.027 - 3TET H49 124 4.110 3.408 0.054 - 3TET H50 125 4.060 3.754 0.316 - 3TET H51 126 3.945 3.400 0.206 - 3TET H52 127 3.849 3.678 0.170 - 3TET H53 128 3.802 3.481 0.395 - 3TET H54 129 3.909 3.619 0.409 - 3TET H55 130 3.976 3.460 0.444 - 3TET H56 131 4.114 3.920 -0.015 - 3TET H57 132 4.111 3.899 -0.251 - 4TET C67 133 3.785 3.530 0.047 - 4TET O7 134 3.772 3.406 0.025 - 4TET C68 135 3.717 3.631 -0.044 - 4TET C69 136 3.608 3.591 -0.119 - 4TET C70 137 3.535 3.678 -0.202 - 4TET C71 138 3.564 3.811 -0.207 - 4TET C72 139 3.485 3.912 -0.288 - 4TET C73 140 3.449 4.040 -0.245 - 4TET C74 141 3.369 4.121 -0.330 - 4TET C75 142 3.333 4.084 -0.458 - 4TET O8 143 3.247 4.165 -0.521 - 4TET C76 144 3.239 4.139 -0.662 - 4TET C77 145 3.370 3.948 -0.499 - 4TET C78 146 3.447 3.867 -0.416 - 4TET C79 147 3.480 4.095 -0.110 - 4TET C80 148 3.525 4.228 -0.097 - 4TET C81 149 3.559 4.280 0.029 - 4TET C82 150 3.543 4.204 0.142 - 4TET C83 151 3.487 4.078 0.131 - 4TET C84 152 3.457 4.024 0.007 - 4TET C85 153 3.470 3.989 0.252 - 4TET N4 154 3.584 3.899 0.267 - 4TET C86 155 3.343 3.910 0.257 - 4TET C87 156 3.678 3.853 -0.130 - 4TET C88 157 3.758 3.763 -0.058 - 4TET H58 158 3.576 3.487 -0.112 - 4TET H59 159 3.447 3.648 -0.258 - 4TET H60 160 3.339 4.223 -0.312 - 4TET H61 161 3.336 4.153 -0.708 - 4TET H62 162 3.169 4.213 -0.703 - 4TET H63 163 3.187 4.043 -0.677 - 4TET H64 164 3.345 3.913 -0.599 - 4TET H65 165 3.473 3.769 -0.456 - 4TET H66 166 3.529 4.292 -0.185 - 4TET H67 167 3.606 4.378 0.034 - 4TET H68 168 3.573 4.238 0.241 - 4TET H69 169 3.407 3.928 -0.005 - 4TET H70 170 3.470 4.057 0.337 - 4TET H71 171 3.574 3.817 0.208 - 4TET H72 172 3.342 3.813 0.206 - 4TET H73 173 3.259 3.970 0.219 - 4TET H74 174 3.327 3.888 0.362 - 4TET H75 175 3.706 3.958 -0.134 - 4TET H76 176 3.845 3.800 -0.005 - 5CAP C89 177 4.042 3.439 0.784 - 5CAP O9 178 4.043 3.321 0.698 - 5CAP H77 179 4.047 3.408 0.889 - 5CAP H78 180 3.955 3.506 0.776 - 5CAP H79 181 4.132 3.495 0.759 - 6CAP C90 182 3.823 4.281 0.357 - 6CAP C91 183 3.851 4.134 0.344 - 6CAP C92 184 3.942 4.093 0.462 - 6CAP C93 185 3.937 4.108 0.210 - 6CAP O10 186 3.730 4.059 0.351 - 6CAP C94 187 3.711 3.936 0.300 - 6CAP O11 188 3.790 3.845 0.291 - 6CAP H80 189 3.770 4.292 0.452 - 6CAP H81 190 3.762 4.319 0.275 - 6CAP H82 191 3.917 4.337 0.359 - 6CAP H83 192 3.971 3.988 0.454 - 6CAP H84 193 3.897 4.100 0.562 - 6CAP H85 194 4.037 4.146 0.469 - 6CAP H86 195 3.867 4.105 0.125 - 6CAP H87 196 4.000 4.196 0.195 - 6CAP H88 197 4.001 4.020 0.216 - 4.31921 4.31921 4.31921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208000.0 - 197 - 1TET C1 1 4.407 2.913 0.625 - 1TET O1 2 4.370 3.008 0.689 - 1TET C2 3 4.320 2.842 0.532 - 1TET C3 4 4.371 2.745 0.439 - 1TET C4 5 4.286 2.681 0.347 - 1TET C5 6 4.148 2.708 0.344 - 1TET C6 7 4.065 2.647 0.241 - 1TET C7 8 3.992 2.723 0.145 - 1TET C8 9 3.918 2.659 0.044 - 1TET C9 10 3.920 2.523 0.030 - 1TET O2 11 3.866 2.450 -0.072 - 1TET C10 12 3.788 2.526 -0.167 - 1TET C11 13 3.994 2.447 0.124 - 1TET C12 14 4.059 2.510 0.232 - 1TET C13 15 3.992 2.869 0.143 - 1TET C14 16 4.107 2.949 0.135 - 1TET C15 17 4.105 3.088 0.149 - 1TET C16 18 3.982 3.149 0.162 - 1TET C17 19 3.866 3.074 0.169 - 1TET C18 20 3.871 2.934 0.157 - 1TET C19 21 3.731 3.144 0.160 - 1TET N1 22 3.727 3.224 0.044 - 1TET C20 23 3.712 3.247 0.278 - 1TET C21 24 4.098 2.809 0.433 - 1TET C22 25 4.184 2.864 0.527 - 1TET H1 26 4.479 2.738 0.426 - 1TET H2 27 4.333 2.607 0.282 - 1TET H3 28 3.870 2.725 -0.027 - 1TET H4 29 3.702 2.566 -0.114 - 1TET H5 30 3.757 2.459 -0.249 - 1TET H6 31 3.845 2.608 -0.211 - 1TET H7 32 4.014 2.341 0.108 - 1TET H8 33 4.103 2.448 0.310 - 1TET H9 34 4.204 2.899 0.142 - 1TET H10 35 4.195 3.148 0.136 - 1TET H11 36 3.988 3.257 0.175 - 1TET H12 37 3.777 2.880 0.156 - 1TET H13 38 3.653 3.068 0.169 - 1TET H14 39 3.787 3.307 0.045 - 1TET H15 40 3.767 3.338 0.255 - 1TET H16 41 3.749 3.200 0.369 - 1TET H17 42 3.606 3.270 0.288 - 1TET H18 43 3.994 2.839 0.432 - 1TET H19 44 4.137 2.931 0.599 - 2TET C23 45 3.676 3.178 -0.076 - 2TET O3 46 3.630 3.065 -0.081 - 2TET C24 47 3.675 3.257 -0.197 - 2TET C25 48 3.747 3.380 -0.210 - 2TET C26 49 3.735 3.454 -0.323 - 2TET C27 50 3.657 3.415 -0.435 - 2TET C28 51 3.648 3.487 -0.564 - 2TET C29 52 3.761 3.521 -0.648 - 2TET C30 53 3.739 3.585 -0.771 - 2TET C31 54 3.613 3.621 -0.814 - 2TET O4 55 3.577 3.676 -0.936 - 2TET C32 56 3.684 3.714 -1.027 - 2TET C33 57 3.503 3.595 -0.727 - 2TET C34 58 3.521 3.528 -0.609 - 2TET C35 59 3.902 3.489 -0.608 - 2TET C36 60 3.948 3.360 -0.568 - 2TET C37 61 4.082 3.332 -0.549 - 2TET C38 62 4.177 3.437 -0.560 - 2TET C39 63 4.138 3.570 -0.597 - 2TET C40 64 4.002 3.595 -0.623 - 2TET C41 65 4.244 3.681 -0.609 - 2TET N2 66 4.242 3.758 -0.478 - 2TET C42 67 4.232 3.775 -0.736 - 2TET C43 68 3.590 3.294 -0.421 - 2TET C44 69 3.598 3.212 -0.304 - 2TET H20 70 3.817 3.406 -0.131 - 2TET H21 71 3.791 3.546 -0.333 - 2TET H22 72 3.831 3.606 -0.826 - 2TET H23 73 3.726 3.616 -1.055 - 2TET H24 74 3.765 3.768 -0.978 - 2TET H25 75 3.652 3.769 -1.115 - 2TET H26 76 3.407 3.634 -0.757 - 2TET H27 77 3.432 3.506 -0.552 - 2TET H28 78 3.878 3.278 -0.565 - 2TET H29 79 4.115 3.230 -0.527 - 2TET H30 80 4.282 3.419 -0.537 - 2TET H31 81 3.976 3.694 -0.657 - 2TET H32 82 4.341 3.631 -0.612 - 2TET H33 83 4.154 3.758 -0.428 - 2TET H34 84 4.307 3.853 -0.740 - 2TET H35 85 4.138 3.830 -0.722 - 2TET H36 86 4.229 3.717 -0.829 - 2TET H37 87 3.524 3.260 -0.501 - 2TET H38 88 3.550 3.116 -0.292 - 3TET C45 89 4.339 3.845 -0.432 - 3TET O5 90 4.446 3.839 -0.496 - 3TET C46 91 4.325 3.922 -0.307 - 3TET C47 92 4.436 3.990 -0.259 - 3TET C48 93 4.418 4.067 -0.146 - 3TET C49 94 4.300 4.059 -0.073 - 3TET C50 95 4.286 4.127 0.057 - 3TET C51 96 4.238 4.055 0.170 - 3TET C52 97 4.217 4.138 0.288 - 3TET C53 98 4.239 4.273 0.299 - 3TET O6 99 4.190 4.324 0.416 - 3TET C54 100 4.209 4.465 0.440 - 3TET C55 101 4.296 4.334 0.181 - 3TET C56 102 4.317 4.262 0.065 - 3TET C57 103 4.226 3.912 0.187 - 3TET C58 104 4.342 3.826 0.178 - 3TET C59 105 4.339 3.691 0.207 - 3TET C60 106 4.217 3.637 0.248 - 3TET C61 107 4.098 3.717 0.258 - 3TET C62 108 4.109 3.855 0.232 - 3TET C63 109 3.969 3.648 0.300 - 3TET N3 110 3.862 3.705 0.221 - 3TET C64 111 3.943 3.679 0.447 - 3TET C65 112 4.196 3.983 -0.124 - 3TET C66 113 4.201 3.919 -0.244 - 3TET H39 114 4.531 3.992 -0.311 - 3TET H40 115 4.497 4.128 -0.105 - 3TET H41 116 4.194 4.083 0.379 - 3TET H42 117 4.299 4.507 0.393 - 3TET H43 118 4.223 4.478 0.548 - 3TET H44 119 4.115 4.507 0.402 - 3TET H45 120 4.318 4.441 0.181 - 3TET H46 121 4.363 4.308 -0.021 - 3TET H47 122 4.435 3.867 0.140 - 3TET H48 123 4.429 3.631 0.201 - 3TET H49 124 4.216 3.532 0.274 - 3TET H50 125 4.017 3.912 0.245 - 3TET H51 126 3.978 3.540 0.283 - 3TET H52 127 3.821 3.794 0.248 - 3TET H53 128 3.838 3.670 0.477 - 3TET H54 129 3.959 3.787 0.460 - 3TET H55 130 4.016 3.628 0.511 - 3TET H56 131 4.112 3.966 -0.059 - 3TET H57 132 4.120 3.856 -0.278 - 4TET C67 133 3.803 3.642 0.113 - 4TET O7 134 3.820 3.522 0.093 - 4TET C68 135 3.735 3.718 0.012 - 4TET C69 136 3.633 3.661 -0.067 - 4TET C70 137 3.566 3.736 -0.161 - 4TET C71 138 3.601 3.864 -0.192 - 4TET C72 139 3.526 3.936 -0.303 - 4TET C73 140 3.477 4.068 -0.302 - 4TET C74 141 3.404 4.110 -0.415 - 4TET C75 142 3.392 4.035 -0.534 - 4TET O8 143 3.334 4.079 -0.651 - 4TET C76 144 3.261 4.198 -0.645 - 4TET C77 145 3.446 3.902 -0.529 - 4TET C78 146 3.507 3.855 -0.418 - 4TET C79 147 3.497 4.163 -0.185 - 4TET C80 148 3.530 4.299 -0.208 - 4TET C81 149 3.542 4.391 -0.111 - 4TET C82 150 3.535 4.348 0.027 - 4TET C83 151 3.512 4.213 0.059 - 4TET C84 152 3.487 4.125 -0.053 - 4TET C85 153 3.510 4.161 0.203 - 4TET N4 154 3.604 4.055 0.226 - 4TET C86 155 3.372 4.106 0.246 - 4TET C87 156 3.707 3.922 -0.117 - 4TET C88 157 3.775 3.853 -0.015 - 4TET H58 158 3.605 3.558 -0.050 - 4TET H59 159 3.488 3.686 -0.216 - 4TET H60 160 3.361 4.209 -0.420 - 4TET H61 161 3.190 4.188 -0.728 - 4TET H62 162 3.327 4.285 -0.659 - 4TET H63 163 3.197 4.207 -0.557 - 4TET H64 164 3.436 3.841 -0.618 - 4TET H65 165 3.551 3.755 -0.415 - 4TET H66 166 3.551 4.334 -0.309 - 4TET H67 167 3.554 4.495 -0.138 - 4TET H68 168 3.547 4.420 0.107 - 4TET H69 169 3.465 4.023 -0.023 - 4TET H70 170 3.540 4.241 0.271 - 4TET H71 171 3.620 3.979 0.159 - 4TET H72 172 3.381 4.072 0.351 - 4TET H73 173 3.337 4.018 0.191 - 4TET H74 174 3.297 4.184 0.237 - 4TET H75 175 3.732 4.024 -0.142 - 4TET H76 176 3.855 3.902 0.039 - 5CAP C89 177 4.628 2.977 0.688 - 5CAP O9 178 4.543 2.879 0.620 - 5CAP H77 179 4.734 2.954 0.674 - 5CAP H78 180 4.600 2.980 0.794 - 5CAP H79 181 4.610 3.073 0.640 - 6CAP C90 182 3.713 3.946 0.608 - 6CAP C91 183 3.740 4.088 0.562 - 6CAP C92 184 3.887 4.117 0.546 - 6CAP C93 185 3.671 4.176 0.667 - 6CAP O10 186 3.668 4.113 0.444 - 6CAP C94 187 3.676 4.031 0.339 - 6CAP O11 188 3.755 3.941 0.321 - 6CAP H80 189 3.763 3.920 0.702 - 6CAP H81 190 3.750 3.868 0.540 - 6CAP H82 191 3.606 3.930 0.620 - 6CAP H83 192 3.940 4.094 0.639 - 6CAP H84 193 3.905 4.223 0.524 - 6CAP H85 194 3.931 4.064 0.461 - 6CAP H86 195 3.567 4.193 0.638 - 6CAP H87 196 3.676 4.129 0.765 - 6CAP H88 197 3.715 4.274 0.686 - 4.33160 4.33160 4.33160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210000.0 - 197 - 1TET C1 1 3.718 2.878 0.618 - 1TET O1 2 3.688 2.764 0.600 - 1TET C2 3 3.843 2.935 0.560 - 1TET C3 4 3.926 2.857 0.478 - 1TET C4 5 4.037 2.909 0.420 - 1TET C5 6 4.073 3.044 0.440 - 1TET C6 7 4.193 3.092 0.392 - 1TET C7 8 4.225 3.093 0.256 - 1TET C8 9 4.348 3.150 0.217 - 1TET C9 10 4.443 3.195 0.314 - 1TET O2 11 4.573 3.234 0.288 - 1TET C10 12 4.620 3.261 0.150 - 1TET C11 13 4.410 3.182 0.448 - 1TET C12 14 4.284 3.143 0.486 - 1TET C13 15 4.137 3.052 0.151 - 1TET C14 16 4.177 2.963 0.048 - 1TET C15 17 4.083 2.916 -0.048 - 1TET C16 18 3.952 2.964 -0.044 - 1TET C17 19 3.913 3.053 0.053 - 1TET C18 20 4.006 3.092 0.155 - 1TET C19 21 3.770 3.101 0.052 - 1TET N1 22 3.750 3.188 -0.061 - 1TET C20 23 3.724 3.175 0.184 - 1TET C21 24 3.992 3.119 0.527 - 1TET C22 25 3.874 3.069 0.576 - 1TET H1 26 3.920 2.748 0.470 - 1TET H2 27 4.110 2.854 0.362 - 1TET H3 28 4.373 3.153 0.111 - 1TET H4 29 4.718 3.308 0.153 - 1TET H5 30 4.551 3.329 0.101 - 1TET H6 31 4.627 3.166 0.096 - 1TET H7 32 4.481 3.205 0.526 - 1TET H8 33 4.258 3.137 0.592 - 1TET H9 34 4.277 2.920 0.043 - 1TET H10 35 4.111 2.839 -0.118 - 1TET H11 36 3.884 2.933 -0.120 - 1TET H12 37 3.973 3.157 0.236 - 1TET H13 38 3.707 3.012 0.053 - 1TET H14 39 3.779 3.286 -0.057 - 1TET H15 40 3.618 3.201 0.173 - 1TET H16 41 3.781 3.265 0.207 - 1TET H17 42 3.734 3.105 0.269 - 1TET H18 43 4.027 3.217 0.560 - 1TET H19 44 3.807 3.130 0.636 - 2TET C23 45 3.672 3.159 -0.171 - 2TET O3 46 3.614 3.048 -0.175 - 2TET C24 47 3.644 3.257 -0.272 - 2TET C25 48 3.721 3.371 -0.293 - 2TET C26 49 3.688 3.467 -0.387 - 2TET C27 50 3.570 3.458 -0.465 - 2TET C28 51 3.529 3.558 -0.559 - 2TET C29 52 3.617 3.604 -0.665 - 2TET C30 53 3.573 3.700 -0.755 - 2TET C31 54 3.435 3.733 -0.766 - 2TET O4 55 3.375 3.814 -0.853 - 2TET C32 56 3.461 3.866 -0.950 - 2TET C33 57 3.344 3.668 -0.683 - 2TET C34 58 3.389 3.590 -0.572 - 2TET C35 59 3.762 3.560 -0.672 - 2TET C36 60 3.797 3.426 -0.688 - 2TET C37 61 3.934 3.394 -0.684 - 2TET C38 62 4.030 3.488 -0.676 - 2TET C39 63 3.994 3.625 -0.669 - 2TET C40 64 3.859 3.657 -0.669 - 2TET C41 65 4.108 3.730 -0.653 - 2TET N2 66 4.133 3.761 -0.511 - 2TET C42 67 4.089 3.852 -0.743 - 2TET C43 68 3.493 3.340 -0.448 - 2TET C44 69 3.534 3.246 -0.356 - 2TET H20 70 3.819 3.370 -0.248 - 2TET H21 71 3.754 3.551 -0.405 - 2TET H22 72 3.641 3.748 -0.826 - 2TET H23 73 3.546 3.920 -0.907 - 2TET H24 74 3.403 3.933 -1.013 - 2TET H25 75 3.500 3.782 -1.010 - 2TET H26 76 3.238 3.687 -0.686 - 2TET H27 77 3.319 3.546 -0.501 - 2TET H28 78 3.722 3.346 -0.690 - 2TET H29 79 3.960 3.288 -0.689 - 2TET H30 80 4.137 3.472 -0.676 - 2TET H31 81 3.831 3.759 -0.650 - 2TET H32 82 4.196 3.681 -0.694 - 2TET H33 83 4.055 3.772 -0.446 - 2TET H34 84 4.070 3.817 -0.845 - 2TET H35 85 4.176 3.918 -0.745 - 2TET H36 86 4.004 3.912 -0.709 - 2TET H37 87 3.402 3.325 -0.502 - 2TET H38 88 3.468 3.161 -0.356 - 3TET C45 89 4.250 3.810 -0.465 - 3TET O5 90 4.351 3.801 -0.541 - 3TET C46 91 4.266 3.848 -0.321 - 3TET C47 92 4.167 3.830 -0.220 - 3TET C48 93 4.191 3.856 -0.087 - 3TET C49 94 4.311 3.924 -0.048 - 3TET C50 95 4.348 3.954 0.089 - 3TET C51 96 4.355 3.855 0.188 - 3TET C52 97 4.385 3.886 0.319 - 3TET C53 98 4.405 4.022 0.358 - 3TET O6 99 4.425 4.063 0.490 - 3TET C54 100 4.468 3.966 0.588 - 3TET C55 101 4.402 4.120 0.256 - 3TET C56 102 4.373 4.083 0.126 - 3TET C57 103 4.320 3.716 0.160 - 3TET C58 104 4.392 3.639 0.063 - 3TET C59 105 4.348 3.508 0.036 - 3TET C60 106 4.230 3.452 0.089 - 3TET C61 107 4.162 3.531 0.188 - 3TET C62 108 4.213 3.658 0.223 - 3TET C63 109 4.026 3.487 0.232 - 3TET N3 110 3.927 3.569 0.168 - 3TET C64 111 4.002 3.481 0.387 - 3TET C65 112 4.412 3.939 -0.149 - 3TET C66 113 4.392 3.890 -0.280 - 3TET H39 114 4.073 3.783 -0.244 - 3TET H40 115 4.120 3.822 -0.013 - 3TET H41 116 4.398 3.806 0.392 - 3TET H42 117 4.564 3.922 0.560 - 3TET H43 118 4.389 3.897 0.621 - 3TET H44 119 4.487 4.019 0.682 - 3TET H45 120 4.417 4.226 0.278 - 3TET H46 121 4.363 4.166 0.057 - 3TET H47 122 4.469 3.688 0.005 - 3TET H48 123 4.404 3.448 -0.036 - 3TET H49 124 4.177 3.363 0.055 - 3TET H50 125 4.155 3.717 0.294 - 3TET H51 126 4.019 3.381 0.204 - 3TET H52 127 3.896 3.655 0.212 - 3TET H53 128 4.079 3.423 0.438 - 3TET H54 129 3.908 3.432 0.416 - 3TET H55 130 4.012 3.582 0.428 - 3TET H56 131 4.510 3.979 -0.127 - 3TET H57 132 4.477 3.905 -0.346 - 4TET C67 133 3.846 3.539 0.058 - 4TET O7 134 3.877 3.433 0.002 - 4TET C68 135 3.767 3.634 -0.008 - 4TET C69 136 3.806 3.770 -0.027 - 4TET C70 137 3.729 3.856 -0.110 - 4TET C71 138 3.618 3.813 -0.170 - 4TET C72 139 3.542 3.908 -0.252 - 4TET C73 140 3.511 4.041 -0.217 - 4TET C74 141 3.450 4.120 -0.315 - 4TET C75 142 3.413 4.074 -0.442 - 4TET O8 143 3.357 4.164 -0.537 - 4TET C76 144 3.231 4.119 -0.592 - 4TET C77 145 3.432 3.942 -0.469 - 4TET C78 146 3.502 3.863 -0.377 - 4TET C79 147 3.545 4.108 -0.091 - 4TET C80 148 3.616 4.227 -0.094 - 4TET C81 149 3.654 4.286 0.030 - 4TET C82 150 3.626 4.223 0.154 - 4TET C83 151 3.557 4.103 0.152 - 4TET C84 152 3.520 4.045 0.030 - 4TET C85 153 3.529 4.037 0.285 - 4TET N4 154 3.606 3.921 0.295 - 4TET C86 155 3.378 3.999 0.305 - 4TET C87 156 3.578 3.679 -0.150 - 4TET C88 157 3.650 3.592 -0.072 - 4TET H58 158 3.896 3.808 0.023 - 4TET H59 159 3.751 3.962 -0.122 - 4TET H60 160 3.415 4.218 -0.286 - 4TET H61 161 3.246 4.037 -0.663 - 4TET H62 162 3.183 4.200 -0.647 - 4TET H63 163 3.160 4.094 -0.514 - 4TET H64 164 3.423 3.892 -0.566 - 4TET H65 165 3.531 3.763 -0.405 - 4TET H66 166 3.642 4.271 -0.189 - 4TET H67 167 3.710 4.379 0.026 - 4TET H68 168 3.666 4.273 0.242 - 4TET H69 169 3.474 3.947 0.037 - 4TET H70 170 3.553 4.103 0.369 - 4TET H71 171 3.573 3.843 0.238 - 4TET H72 172 3.365 3.938 0.395 - 4TET H73 173 3.343 3.945 0.217 - 4TET H74 174 3.320 4.091 0.315 - 4TET H75 175 3.487 3.644 -0.200 - 4TET H76 176 3.614 3.491 -0.054 - 5CAP C89 177 3.537 2.901 0.771 - 5CAP O9 178 3.646 2.962 0.703 - 5CAP H77 179 3.491 2.981 0.830 - 5CAP H78 180 3.554 2.818 0.841 - 5CAP H79 181 3.474 2.874 0.685 - 6CAP C90 182 4.031 3.936 0.441 - 6CAP C91 183 3.949 4.038 0.358 - 6CAP C92 184 4.006 4.033 0.214 - 6CAP C93 185 3.970 4.182 0.407 - 6CAP O10 186 3.804 4.026 0.363 - 6CAP C94 187 3.742 3.920 0.309 - 6CAP O11 188 3.796 3.820 0.268 - 6CAP H80 189 4.137 3.957 0.430 - 6CAP H81 190 4.021 3.829 0.418 - 6CAP H82 191 4.015 3.954 0.548 - 6CAP H83 192 4.108 4.074 0.210 - 6CAP H84 193 3.944 4.083 0.139 - 6CAP H85 194 4.022 3.930 0.179 - 6CAP H86 195 3.940 4.194 0.511 - 6CAP H87 196 4.070 4.218 0.384 - 6CAP H88 197 3.910 4.243 0.338 - 4.33683 4.33683 4.33683 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212000.0 - 197 - 1TET C1 1 4.405 2.641 0.692 - 1TET O1 2 4.347 2.663 0.797 - 1TET C2 3 4.322 2.637 0.567 - 1TET C3 4 4.374 2.597 0.443 - 1TET C4 5 4.284 2.577 0.335 - 1TET C5 6 4.151 2.608 0.344 - 1TET C6 7 4.068 2.584 0.224 - 1TET C7 8 4.003 2.687 0.153 - 1TET C8 9 3.911 2.652 0.057 - 1TET C9 10 3.883 2.522 0.021 - 1TET O2 11 3.782 2.500 -0.069 - 1TET C10 12 3.787 2.378 -0.142 - 1TET C11 13 3.949 2.415 0.094 - 1TET C12 14 4.041 2.450 0.190 - 1TET C13 15 4.027 2.834 0.174 - 1TET C14 16 4.161 2.883 0.181 - 1TET C15 17 4.185 3.021 0.201 - 1TET C16 18 4.077 3.102 0.210 - 1TET C17 19 3.943 3.065 0.200 - 1TET C18 20 3.916 2.928 0.182 - 1TET C19 21 3.832 3.167 0.204 - 1TET N1 22 3.823 3.241 0.077 - 1TET C20 23 3.852 3.270 0.317 - 1TET C21 24 4.100 2.647 0.462 - 1TET C22 25 4.182 2.659 0.578 - 1TET H1 26 4.480 2.573 0.436 - 1TET H2 27 4.330 2.551 0.240 - 1TET H3 28 3.859 2.730 0.003 - 1TET H4 29 3.882 2.354 -0.191 - 1TET H5 30 3.714 2.379 -0.223 - 1TET H6 31 3.758 2.294 -0.077 - 1TET H7 32 3.938 2.308 0.079 - 1TET H8 33 4.096 2.375 0.246 - 1TET H9 34 4.244 2.814 0.186 - 1TET H10 35 4.289 3.054 0.211 - 1TET H11 36 4.089 3.208 0.230 - 1TET H12 37 3.816 2.887 0.166 - 1TET H13 38 3.736 3.119 0.222 - 1TET H14 39 3.862 3.335 0.071 - 1TET H15 40 3.931 3.344 0.303 - 1TET H16 41 3.874 3.210 0.406 - 1TET H17 42 3.764 3.332 0.339 - 1TET H18 43 3.993 2.672 0.466 - 1TET H19 44 4.135 2.701 0.667 - 2TET C23 45 3.753 3.196 -0.036 - 2TET O3 46 3.699 3.089 -0.021 - 2TET C24 47 3.742 3.277 -0.162 - 2TET C25 48 3.805 3.402 -0.179 - 2TET C26 49 3.778 3.480 -0.292 - 2TET C27 50 3.690 3.435 -0.394 - 2TET C28 51 3.659 3.519 -0.514 - 2TET C29 52 3.758 3.566 -0.613 - 2TET C30 53 3.716 3.660 -0.710 - 2TET C31 54 3.578 3.687 -0.733 - 2TET O4 55 3.532 3.772 -0.829 - 2TET C32 56 3.629 3.809 -0.932 - 2TET C33 57 3.481 3.628 -0.651 - 2TET C34 58 3.521 3.549 -0.539 - 2TET C35 59 3.893 3.525 -0.606 - 2TET C36 60 3.932 3.392 -0.606 - 2TET C37 61 4.071 3.354 -0.602 - 2TET C38 62 4.165 3.448 -0.593 - 2TET C39 63 4.135 3.582 -0.591 - 2TET C40 64 3.999 3.612 -0.595 - 2TET C41 65 4.246 3.680 -0.589 - 2TET N2 66 4.237 3.772 -0.473 - 2TET C42 67 4.247 3.762 -0.716 - 2TET C43 68 3.637 3.306 -0.381 - 2TET C44 69 3.659 3.234 -0.259 - 2TET H20 70 3.865 3.439 -0.096 - 2TET H21 71 3.818 3.581 -0.297 - 2TET H22 72 3.799 3.699 -0.769 - 2TET H23 73 3.583 3.879 -1.002 - 2TET H24 74 3.669 3.722 -0.983 - 2TET H25 75 3.702 3.877 -0.886 - 2TET H26 76 3.376 3.639 -0.677 - 2TET H27 77 3.444 3.514 -0.471 - 2TET H28 78 3.849 3.321 -0.599 - 2TET H29 79 4.097 3.250 -0.612 - 2TET H30 80 4.269 3.416 -0.588 - 2TET H31 81 3.977 3.716 -0.613 - 2TET H32 82 4.342 3.629 -0.583 - 2TET H33 83 4.143 3.791 -0.441 - 2TET H34 84 4.239 3.690 -0.798 - 2TET H35 85 4.340 3.819 -0.726 - 2TET H36 86 4.158 3.826 -0.713 - 2TET H37 87 3.575 3.261 -0.457 - 2TET H38 88 3.622 3.131 -0.251 - 3TET C45 89 4.337 3.841 -0.410 - 3TET O5 90 4.445 3.837 -0.474 - 3TET C46 91 4.320 3.918 -0.292 - 3TET C47 92 4.435 3.966 -0.226 - 3TET C48 93 4.423 4.031 -0.100 - 3TET C49 94 4.296 4.058 -0.046 - 3TET C50 95 4.271 4.132 0.079 - 3TET C51 96 4.230 4.067 0.200 - 3TET C52 97 4.207 4.145 0.312 - 3TET C53 98 4.224 4.284 0.306 - 3TET O6 99 4.184 4.356 0.411 - 3TET C54 100 4.228 4.490 0.426 - 3TET C55 101 4.260 4.343 0.190 - 3TET C56 102 4.284 4.268 0.076 - 3TET C57 103 4.199 3.918 0.208 - 3TET C58 104 4.298 3.831 0.161 - 3TET C59 105 4.282 3.690 0.163 - 3TET C60 106 4.164 3.640 0.220 - 3TET C61 107 4.067 3.729 0.270 - 3TET C62 108 4.082 3.868 0.265 - 3TET C63 109 3.940 3.674 0.322 - 3TET N3 110 3.833 3.730 0.243 - 3TET C64 111 3.925 3.713 0.472 - 3TET C65 112 4.185 4.003 -0.111 - 3TET C66 113 4.199 3.947 -0.235 - 3TET H39 114 4.532 3.940 -0.267 - 3TET H40 115 4.514 4.064 -0.051 - 3TET H41 116 4.174 4.103 0.406 - 3TET H42 117 4.213 4.528 0.527 - 3TET H43 118 4.165 4.552 0.362 - 3TET H44 119 4.336 4.491 0.403 - 3TET H45 120 4.263 4.451 0.179 - 3TET H46 121 4.312 4.311 -0.020 - 3TET H47 122 4.393 3.871 0.126 - 3TET H48 123 4.356 3.625 0.118 - 3TET H49 124 4.155 3.532 0.208 - 3TET H50 125 4.002 3.926 0.311 - 3TET H51 126 3.941 3.565 0.315 - 3TET H52 127 3.818 3.830 0.258 - 3TET H53 128 4.005 3.675 0.538 - 3TET H54 129 3.826 3.672 0.495 - 3TET H55 130 3.927 3.820 0.497 - 3TET H56 131 4.084 3.998 -0.070 - 3TET H57 132 4.106 3.914 -0.278 - 4TET C67 133 3.776 3.674 0.130 - 4TET O7 134 3.804 3.554 0.112 - 4TET C68 135 3.706 3.749 0.023 - 4TET C69 136 3.613 3.685 -0.062 - 4TET C70 137 3.540 3.761 -0.154 - 4TET C71 138 3.573 3.895 -0.183 - 4TET C72 139 3.506 3.965 -0.294 - 4TET C73 140 3.471 4.101 -0.290 - 4TET C74 141 3.430 4.163 -0.412 - 4TET C75 142 3.421 4.091 -0.525 - 4TET O8 143 3.380 4.156 -0.637 - 4TET C76 144 3.401 4.100 -0.767 - 4TET C77 145 3.448 3.957 -0.527 - 4TET C78 146 3.488 3.894 -0.415 - 4TET C79 147 3.479 4.182 -0.163 - 4TET C80 148 3.529 4.316 -0.171 - 4TET C81 149 3.531 4.396 -0.054 - 4TET C82 150 3.481 4.348 0.067 - 4TET C83 151 3.431 4.215 0.077 - 4TET C84 152 3.433 4.136 -0.043 - 4TET C85 153 3.387 4.156 0.207 - 4TET N4 154 3.481 4.055 0.241 - 4TET C86 155 3.251 4.086 0.208 - 4TET C87 156 3.669 3.957 -0.105 - 4TET C88 157 3.724 3.885 0.004 - 4TET H58 158 3.581 3.585 -0.042 - 4TET H59 159 3.472 3.707 -0.220 - 4TET H60 160 3.400 4.267 -0.411 - 4TET H61 161 3.494 4.045 -0.782 - 4TET H62 162 3.405 4.184 -0.838 - 4TET H63 163 3.315 4.036 -0.788 - 4TET H64 164 3.444 3.894 -0.616 - 4TET H65 165 3.522 3.791 -0.418 - 4TET H66 166 3.565 4.361 -0.262 - 4TET H67 167 3.567 4.499 -0.052 - 4TET H68 168 3.474 4.416 0.150 - 4TET H69 169 3.396 4.034 -0.036 - 4TET H70 170 3.383 4.233 0.284 - 4TET H71 171 3.464 3.960 0.211 - 4TET H72 172 3.168 4.158 0.202 - 4TET H73 173 3.238 4.027 0.299 - 4TET H74 174 3.256 4.019 0.122 - 4TET H75 175 3.690 4.064 -0.110 - 4TET H76 176 3.799 3.943 0.057 - 5CAP C89 177 4.615 2.624 0.802 - 5CAP O9 178 4.541 2.629 0.677 - 5CAP H77 179 4.720 2.654 0.791 - 5CAP H78 180 4.614 2.523 0.843 - 5CAP H79 181 4.565 2.690 0.874 - 6CAP C90 182 3.722 4.408 0.412 - 6CAP C91 183 3.756 4.269 0.355 - 6CAP C92 184 3.834 4.198 0.462 - 6CAP C93 185 3.833 4.279 0.227 - 6CAP O10 186 3.623 4.213 0.339 - 6CAP C94 187 3.608 4.087 0.287 - 6CAP O11 188 3.688 3.999 0.292 - 6CAP H80 189 3.645 4.460 0.355 - 6CAP H81 190 3.810 4.473 0.413 - 6CAP H82 191 3.688 4.398 0.515 - 6CAP H83 192 3.898 4.122 0.417 - 6CAP H84 193 3.756 4.153 0.525 - 6CAP H85 194 3.895 4.256 0.532 - 6CAP H86 195 3.852 4.179 0.189 - 6CAP H87 196 3.770 4.325 0.152 - 6CAP H88 197 3.920 4.343 0.236 - 4.32218 4.32218 4.32218 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214000.0 - 197 - 1TET C1 1 4.337 2.640 0.604 - 1TET O1 2 4.309 2.710 0.695 - 1TET C2 3 4.239 2.639 0.496 - 1TET C3 4 4.268 2.554 0.387 - 1TET C4 5 4.188 2.552 0.271 - 1TET C5 6 4.070 2.627 0.273 - 1TET C6 7 3.976 2.611 0.162 - 1TET C7 8 3.914 2.726 0.104 - 1TET C8 9 3.808 2.706 0.011 - 1TET C9 10 3.776 2.577 -0.035 - 1TET O2 11 3.673 2.565 -0.125 - 1TET C10 12 3.569 2.473 -0.081 - 1TET C11 13 3.844 2.467 0.019 - 1TET C12 14 3.939 2.483 0.125 - 1TET C13 15 3.955 2.868 0.122 - 1TET C14 16 4.098 2.902 0.125 - 1TET C15 17 4.131 3.036 0.159 - 1TET C16 18 4.032 3.132 0.182 - 1TET C17 19 3.896 3.099 0.176 - 1TET C18 20 3.861 2.968 0.140 - 1TET C19 21 3.785 3.203 0.179 - 1TET N1 22 3.790 3.287 0.060 - 1TET C20 23 3.796 3.295 0.303 - 1TET C21 24 4.042 2.711 0.379 - 1TET C22 25 4.121 2.713 0.491 - 1TET H1 26 4.359 2.496 0.388 - 1TET H2 27 4.205 2.479 0.193 - 1TET H3 28 3.751 2.786 -0.036 - 1TET H4 29 3.541 2.499 0.022 - 1TET H5 30 3.610 2.372 -0.087 - 1TET H6 31 3.481 2.484 -0.145 - 1TET H7 32 3.819 2.363 -0.001 - 1TET H8 33 3.977 2.402 0.186 - 1TET H9 34 4.171 2.827 0.095 - 1TET H10 35 4.235 3.068 0.156 - 1TET H11 36 4.058 3.234 0.208 - 1TET H12 37 3.756 2.941 0.130 - 1TET H13 38 3.690 3.152 0.188 - 1TET H14 39 3.837 3.378 0.062 - 1TET H15 40 3.807 3.230 0.391 - 1TET H16 41 3.712 3.364 0.310 - 1TET H17 42 3.889 3.353 0.306 - 1TET H18 43 3.949 2.769 0.373 - 1TET H19 44 4.101 2.785 0.570 - 2TET C23 45 3.725 3.249 -0.057 - 2TET O3 46 3.654 3.150 -0.053 - 2TET C24 47 3.742 3.323 -0.186 - 2TET C25 48 3.842 3.423 -0.191 - 2TET C26 49 3.857 3.504 -0.306 - 2TET C27 50 3.775 3.478 -0.422 - 2TET C28 51 3.785 3.558 -0.541 - 2TET C29 52 3.908 3.571 -0.617 - 2TET C30 53 3.901 3.651 -0.732 - 2TET C31 54 3.786 3.727 -0.769 - 2TET O4 55 3.800 3.809 -0.881 - 2TET C32 56 3.764 3.944 -0.866 - 2TET C33 57 3.668 3.711 -0.698 - 2TET C34 58 3.668 3.623 -0.588 - 2TET C35 59 4.039 3.511 -0.577 - 2TET C36 60 4.044 3.376 -0.543 - 2TET C37 61 4.171 3.319 -0.509 - 2TET C38 62 4.291 3.394 -0.522 - 2TET C39 63 4.286 3.534 -0.551 - 2TET C40 64 4.156 3.591 -0.583 - 2TET C41 65 4.414 3.621 -0.543 - 2TET N2 66 4.380 3.739 -0.464 - 2TET C42 67 4.455 3.648 -0.688 - 2TET C43 68 3.687 3.371 -0.423 - 2TET C44 69 3.667 3.296 -0.301 - 2TET H20 70 3.900 3.443 -0.102 - 2TET H21 71 3.928 3.586 -0.313 - 2TET H22 72 3.991 3.678 -0.784 - 2TET H23 73 3.782 3.982 -0.765 - 2TET H24 74 3.657 3.951 -0.892 - 2TET H25 75 3.814 4.015 -0.931 - 2TET H26 76 3.579 3.762 -0.736 - 2TET H27 77 3.580 3.608 -0.527 - 2TET H28 78 3.953 3.317 -0.537 - 2TET H29 79 4.173 3.218 -0.468 - 2TET H30 80 4.389 3.362 -0.492 - 2TET H31 81 4.153 3.698 -0.600 - 2TET H32 82 4.497 3.566 -0.497 - 2TET H33 83 4.282 3.750 -0.436 - 2TET H34 84 4.368 3.686 -0.744 - 2TET H35 85 4.495 3.558 -0.735 - 2TET H36 86 4.526 3.730 -0.687 - 2TET H37 87 3.626 3.353 -0.512 - 2TET H38 88 3.593 3.218 -0.294 - 3TET C45 89 4.473 3.812 -0.392 - 3TET O5 90 4.592 3.802 -0.424 - 3TET C46 91 4.426 3.909 -0.290 - 3TET C47 92 4.514 4.003 -0.240 - 3TET C48 93 4.473 4.089 -0.142 - 3TET C49 94 4.346 4.090 -0.088 - 3TET C50 95 4.317 4.193 0.012 - 3TET C51 96 4.254 4.159 0.132 - 3TET C52 97 4.208 4.261 0.216 - 3TET C53 98 4.235 4.396 0.189 - 3TET O6 99 4.195 4.482 0.290 - 3TET C54 100 4.195 4.621 0.257 - 3TET C55 101 4.307 4.428 0.076 - 3TET C56 102 4.345 4.325 -0.018 - 3TET C57 103 4.253 4.022 0.183 - 3TET C58 104 4.376 3.957 0.207 - 3TET C59 105 4.373 3.819 0.245 - 3TET C60 106 4.253 3.754 0.270 - 3TET C61 107 4.130 3.819 0.255 - 3TET C62 108 4.136 3.955 0.211 - 3TET C63 109 4.003 3.745 0.294 - 3TET N3 110 3.903 3.777 0.188 - 3TET C64 111 3.962 3.790 0.433 - 3TET C65 112 4.252 4.003 -0.142 - 3TET C66 113 4.292 3.910 -0.242 - 3TET H39 114 4.615 4.011 -0.275 - 3TET H40 115 4.542 4.159 -0.098 - 3TET H41 116 4.166 4.227 0.309 - 3TET H42 117 4.164 4.682 0.342 - 3TET H43 118 4.136 4.639 0.166 - 3TET H44 119 4.298 4.649 0.232 - 3TET H45 120 4.341 4.528 0.054 - 3TET H46 121 4.400 4.350 -0.107 - 3TET H47 122 4.468 4.001 0.168 - 3TET H48 123 4.464 3.762 0.260 - 3TET H49 124 4.245 3.651 0.301 - 3TET H50 125 4.037 3.997 0.198 - 3TET H51 126 4.016 3.637 0.291 - 3TET H52 127 3.856 3.867 0.189 - 3TET H53 128 4.018 3.738 0.512 - 3TET H54 129 3.855 3.768 0.452 - 3TET H55 130 3.975 3.897 0.446 - 3TET H56 131 4.150 4.005 -0.105 - 3TET H57 132 4.213 3.850 -0.285 - 4TET C67 133 3.846 3.680 0.106 - 4TET O7 134 3.895 3.566 0.096 - 4TET C68 135 3.728 3.717 0.026 - 4TET C69 136 3.636 3.623 -0.027 - 4TET C70 137 3.533 3.661 -0.105 - 4TET C71 138 3.515 3.795 -0.139 - 4TET C72 139 3.398 3.838 -0.212 - 4TET C73 140 3.329 3.961 -0.200 - 4TET C74 141 3.221 3.993 -0.286 - 4TET C75 142 3.175 3.908 -0.381 - 4TET O8 143 3.060 3.948 -0.452 - 4TET C76 144 3.006 3.853 -0.540 - 4TET C77 145 3.232 3.776 -0.384 - 4TET C78 146 3.343 3.747 -0.310 - 4TET C79 147 3.360 4.066 -0.099 - 4TET C80 148 3.402 4.199 -0.129 - 4TET C81 149 3.445 4.286 -0.028 - 4TET C82 150 3.442 4.246 0.105 - 4TET C83 151 3.401 4.117 0.141 - 4TET C84 152 3.368 4.028 0.037 - 4TET C85 153 3.412 4.078 0.284 - 4TET N4 154 3.535 4.000 0.302 - 4TET C86 155 3.298 3.991 0.328 - 4TET C87 156 3.607 3.888 -0.096 - 4TET C88 157 3.707 3.853 -0.006 - 4TET H58 158 3.647 3.520 0.006 - 4TET H59 159 3.459 3.589 -0.139 - 4TET H60 160 3.171 4.087 -0.267 - 4TET H61 161 2.901 3.879 -0.562 - 4TET H62 162 2.994 3.757 -0.490 - 4TET H63 163 3.072 3.840 -0.627 - 4TET H64 164 3.198 3.700 -0.453 - 4TET H65 165 3.378 3.646 -0.327 - 4TET H66 166 3.397 4.232 -0.232 - 4TET H67 167 3.483 4.385 -0.050 - 4TET H68 168 3.477 4.311 0.183 - 4TET H69 169 3.339 3.923 0.053 - 4TET H70 170 3.417 4.168 0.348 - 4TET H71 171 3.536 3.916 0.245 - 4TET H72 172 3.310 3.962 0.434 - 4TET H73 173 3.296 3.899 0.269 - 4TET H74 174 3.204 4.044 0.311 - 4TET H75 175 3.596 3.992 -0.124 - 4TET H76 176 3.761 3.934 0.041 - 5CAP C89 177 4.546 2.572 0.709 - 5CAP O9 178 4.453 2.553 0.604 - 5CAP H77 179 4.512 2.529 0.803 - 5CAP H78 180 4.564 2.679 0.727 - 5CAP H79 181 4.640 2.525 0.678 - 6CAP C90 182 3.742 4.400 0.410 - 6CAP C91 183 3.782 4.262 0.363 - 6CAP C92 184 3.878 4.204 0.462 - 6CAP C93 185 3.848 4.280 0.222 - 6CAP O10 186 3.662 4.187 0.354 - 6CAP C94 187 3.658 4.059 0.321 - 6CAP O11 188 3.758 3.991 0.291 - 6CAP H80 189 3.684 4.393 0.502 - 6CAP H81 190 3.700 4.461 0.330 - 6CAP H82 191 3.835 4.450 0.438 - 6CAP H83 192 3.907 4.101 0.439 - 6CAP H84 193 3.832 4.193 0.561 - 6CAP H85 194 3.970 4.264 0.458 - 6CAP H86 195 3.936 4.345 0.236 - 6CAP H87 196 3.889 4.185 0.187 - 6CAP H88 197 3.780 4.321 0.146 - 4.32661 4.32661 4.32661 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218000.0 - 197 - 1TET C1 1 4.387 3.055 0.575 - 1TET O1 2 4.327 3.099 0.669 - 1TET C2 3 4.314 2.946 0.502 - 1TET C3 4 4.179 2.904 0.526 - 1TET C4 5 4.119 2.805 0.450 - 1TET C5 6 4.196 2.743 0.348 - 1TET C6 7 4.134 2.653 0.254 - 1TET C7 8 4.035 2.697 0.162 - 1TET C8 9 3.974 2.610 0.073 - 1TET C9 10 3.997 2.475 0.081 - 1TET O2 11 3.938 2.380 -0.000 - 1TET C10 12 3.854 2.422 -0.110 - 1TET C11 13 4.097 2.434 0.165 - 1TET C12 14 4.168 2.516 0.252 - 1TET C13 15 4.014 2.841 0.139 - 1TET C14 16 4.126 2.930 0.131 - 1TET C15 17 4.110 3.068 0.117 - 1TET C16 18 3.983 3.123 0.113 - 1TET C17 19 3.871 3.037 0.109 - 1TET C18 20 3.885 2.897 0.123 - 1TET C19 21 3.730 3.090 0.090 - 1TET N1 22 3.731 3.176 -0.023 - 1TET C20 23 3.684 3.163 0.214 - 1TET C21 24 4.329 2.772 0.337 - 1TET C22 25 4.382 2.875 0.404 - 1TET H1 26 4.111 2.947 0.598 - 1TET H2 27 4.013 2.785 0.453 - 1TET H3 28 3.916 2.655 -0.008 - 1TET H4 29 3.762 2.467 -0.071 - 1TET H5 30 3.822 2.333 -0.166 - 1TET H6 31 3.902 2.485 -0.185 - 1TET H7 32 4.121 2.328 0.157 - 1TET H8 33 4.245 2.482 0.322 - 1TET H9 34 4.229 2.895 0.132 - 1TET H10 35 4.198 3.129 0.120 - 1TET H11 36 3.968 3.231 0.105 - 1TET H12 37 3.794 2.840 0.130 - 1TET H13 38 3.659 3.008 0.081 - 1TET H14 39 3.739 3.276 -0.006 - 1TET H15 40 3.753 3.245 0.234 - 1TET H16 41 3.688 3.088 0.294 - 1TET H17 42 3.587 3.209 0.195 - 1TET H18 43 4.380 2.723 0.255 - 1TET H19 44 4.484 2.902 0.380 - 2TET C23 45 3.695 3.131 -0.152 - 2TET O3 46 3.656 3.015 -0.170 - 2TET C24 47 3.686 3.225 -0.259 - 2TET C25 48 3.620 3.195 -0.381 - 2TET C26 49 3.620 3.285 -0.488 - 2TET C27 50 3.691 3.405 -0.473 - 2TET C28 51 3.699 3.507 -0.579 - 2TET C29 52 3.822 3.555 -0.630 - 2TET C30 53 3.815 3.663 -0.725 - 2TET C31 54 3.690 3.708 -0.762 - 2TET O4 55 3.687 3.807 -0.852 - 2TET C32 56 3.563 3.870 -0.893 - 2TET C33 57 3.572 3.658 -0.711 - 2TET C34 58 3.579 3.555 -0.620 - 2TET C35 59 3.959 3.505 -0.601 - 2TET C36 60 3.992 3.367 -0.591 - 2TET C37 61 4.122 3.319 -0.577 - 2TET C38 62 4.226 3.413 -0.559 - 2TET C39 63 4.204 3.549 -0.572 - 2TET C40 64 4.070 3.595 -0.592 - 2TET C41 65 4.319 3.649 -0.550 - 2TET N2 66 4.293 3.730 -0.432 - 2TET C42 67 4.339 3.740 -0.674 - 2TET C43 68 3.757 3.439 -0.349 - 2TET C44 69 3.749 3.349 -0.243 - 2TET H20 70 3.583 3.094 -0.393 - 2TET H21 71 3.566 3.269 -0.580 - 2TET H22 72 3.901 3.689 -0.784 - 2TET H23 73 3.492 3.801 -0.942 - 2TET H24 74 3.582 3.950 -0.966 - 2TET H25 75 3.511 3.919 -0.810 - 2TET H26 76 3.478 3.693 -0.749 - 2TET H27 77 3.491 3.512 -0.570 - 2TET H28 78 3.916 3.290 -0.598 - 2TET H29 79 4.143 3.211 -0.572 - 2TET H30 80 4.327 3.379 -0.539 - 2TET H31 81 4.056 3.702 -0.598 - 2TET H32 82 4.410 3.589 -0.542 - 2TET H33 83 4.199 3.727 -0.393 - 2TET H34 84 4.272 3.826 -0.671 - 2TET H35 85 4.331 3.688 -0.770 - 2TET H36 86 4.444 3.771 -0.672 - 2TET H37 87 3.809 3.532 -0.336 - 2TET H38 88 3.801 3.388 -0.155 - 3TET C45 89 4.392 3.806 -0.369 - 3TET O5 90 4.496 3.822 -0.434 - 3TET C46 91 4.367 3.899 -0.248 - 3TET C47 92 4.241 3.900 -0.194 - 3TET C48 93 4.212 3.974 -0.076 - 3TET C49 94 4.313 4.043 -0.012 - 3TET C50 95 4.286 4.098 0.119 - 3TET C51 96 4.231 4.023 0.229 - 3TET C52 97 4.206 4.079 0.355 - 3TET C53 98 4.249 4.205 0.380 - 3TET O6 99 4.232 4.245 0.511 - 3TET C54 100 4.265 4.375 0.549 - 3TET C55 101 4.312 4.277 0.275 - 3TET C56 102 4.331 4.227 0.148 - 3TET C57 103 4.206 3.879 0.213 - 3TET C58 104 4.315 3.794 0.191 - 3TET C59 105 4.301 3.655 0.191 - 3TET C60 106 4.169 3.604 0.216 - 3TET C61 107 4.061 3.686 0.247 - 3TET C62 108 4.082 3.824 0.240 - 3TET C63 109 3.925 3.628 0.275 - 3TET N3 110 3.827 3.687 0.192 - 3TET C64 111 3.889 3.661 0.429 - 3TET C65 112 4.439 4.051 -0.075 - 3TET C66 113 4.461 3.980 -0.194 - 3TET H39 114 4.160 3.842 -0.237 - 3TET H40 115 4.110 3.964 -0.039 - 3TET H41 116 4.162 4.018 0.433 - 3TET H42 117 4.299 4.363 0.653 - 3TET H43 118 4.191 4.452 0.531 - 3TET H44 119 4.355 4.402 0.494 - 3TET H45 120 4.338 4.381 0.294 - 3TET H46 121 4.386 4.287 0.077 - 3TET H47 122 4.409 3.842 0.168 - 3TET H48 123 4.383 3.586 0.182 - 3TET H49 124 4.164 3.495 0.221 - 3TET H50 125 4.010 3.903 0.264 - 3TET H51 126 3.917 3.518 0.269 - 3TET H52 127 3.820 3.788 0.179 - 3TET H53 128 3.957 3.604 0.494 - 3TET H54 129 3.784 3.633 0.437 - 3TET H55 130 3.904 3.768 0.444 - 3TET H56 131 4.527 4.102 -0.035 - 3TET H57 132 4.558 3.987 -0.243 - 4TET C67 133 3.778 3.618 0.085 - 4TET O7 134 3.782 3.493 0.074 - 4TET C68 135 3.695 3.689 -0.012 - 4TET C69 136 3.585 3.628 -0.079 - 4TET C70 137 3.491 3.703 -0.158 - 4TET C71 138 3.514 3.837 -0.188 - 4TET C72 139 3.424 3.920 -0.274 - 4TET C73 140 3.387 4.052 -0.249 - 4TET C74 141 3.316 4.124 -0.348 - 4TET C75 142 3.274 4.063 -0.467 - 4TET O8 143 3.198 4.136 -0.551 - 4TET C76 144 3.169 4.080 -0.682 - 4TET C77 145 3.317 3.933 -0.490 - 4TET C78 146 3.395 3.862 -0.395 - 4TET C79 147 3.414 4.128 -0.125 - 4TET C80 148 3.456 4.261 -0.136 - 4TET C81 149 3.482 4.341 -0.028 - 4TET C82 150 3.466 4.297 0.107 - 4TET C83 151 3.431 4.162 0.119 - 4TET C84 152 3.399 4.084 0.005 - 4TET C85 153 3.417 4.110 0.258 - 4TET N4 154 3.523 4.011 0.278 - 4TET C86 155 3.286 4.042 0.285 - 4TET C87 156 3.627 3.897 -0.123 - 4TET C88 157 3.713 3.827 -0.035 - 4TET H58 158 3.566 3.523 -0.059 - 4TET H59 159 3.400 3.654 -0.191 - 4TET H60 160 3.279 4.224 -0.330 - 4TET H61 161 3.260 4.047 -0.732 - 4TET H62 162 3.115 4.151 -0.744 - 4TET H63 163 3.103 3.996 -0.657 - 4TET H64 164 3.302 3.888 -0.588 - 4TET H65 165 3.432 3.764 -0.429 - 4TET H66 166 3.483 4.304 -0.231 - 4TET H67 167 3.509 4.444 -0.048 - 4TET H68 168 3.478 4.357 0.197 - 4TET H69 169 3.372 3.979 0.010 - 4TET H70 170 3.435 4.186 0.334 - 4TET H71 171 3.510 3.920 0.235 - 4TET H72 172 3.274 3.949 0.229 - 4TET H73 173 3.204 4.111 0.263 - 4TET H74 174 3.276 4.014 0.390 - 4TET H75 175 3.651 3.998 -0.155 - 4TET H76 176 3.793 3.889 0.003 - 5CAP C89 177 4.560 3.202 0.617 - 5CAP O9 178 4.514 3.095 0.533 - 5CAP H77 179 4.582 3.165 0.717 - 5CAP H78 180 4.491 3.285 0.624 - 5CAP H79 181 4.653 3.246 0.577 - 6CAP C90 182 3.802 4.344 0.484 - 6CAP C91 183 3.811 4.204 0.412 - 6CAP C92 184 3.894 4.122 0.503 - 6CAP C93 185 3.885 4.225 0.279 - 6CAP O10 186 3.682 4.159 0.378 - 6CAP C94 187 3.654 4.041 0.309 - 6CAP O11 188 3.734 3.960 0.269 - 6CAP H80 189 3.748 4.411 0.417 - 6CAP H81 190 3.903 4.378 0.505 - 6CAP H82 191 3.743 4.336 0.576 - 6CAP H83 192 3.996 4.157 0.514 - 6CAP H84 193 3.899 4.021 0.463 - 6CAP H85 194 3.840 4.117 0.598 - 6CAP H86 195 3.969 4.290 0.305 - 6CAP H87 196 3.924 4.132 0.239 - 6CAP H88 197 3.827 4.285 0.208 - 4.33999 4.33999 4.33999 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220000.0 - 197 - 1TET C1 1 4.228 2.946 0.775 - 1TET O1 2 4.131 3.010 0.823 - 1TET C2 3 4.212 2.897 0.639 - 1TET C3 4 4.087 2.897 0.579 - 1TET C4 5 4.073 2.844 0.450 - 1TET C5 6 4.180 2.786 0.376 - 1TET C6 7 4.163 2.732 0.241 - 1TET C7 8 4.087 2.803 0.139 - 1TET C8 9 4.069 2.741 0.014 - 1TET C9 10 4.131 2.617 -0.016 - 1TET O2 11 4.103 2.556 -0.139 - 1TET C10 12 4.142 2.422 -0.160 - 1TET C11 13 4.204 2.551 0.082 - 1TET C12 14 4.224 2.607 0.206 - 1TET C13 15 4.032 2.939 0.154 - 1TET C14 16 4.121 3.036 0.185 - 1TET C15 17 4.090 3.174 0.186 - 1TET C16 18 3.959 3.209 0.154 - 1TET C17 19 3.864 3.118 0.116 - 1TET C18 20 3.903 2.983 0.113 - 1TET C19 21 3.716 3.164 0.095 - 1TET N1 22 3.706 3.257 -0.018 - 1TET C20 23 3.686 3.241 0.226 - 1TET C21 24 4.304 2.786 0.437 - 1TET C22 25 4.319 2.838 0.568 - 1TET H1 26 4.001 2.945 0.625 - 1TET H2 27 3.978 2.853 0.397 - 1TET H3 28 4.004 2.789 -0.057 - 1TET H4 29 4.113 2.397 -0.263 - 1TET H5 30 4.092 2.357 -0.089 - 1TET H6 31 4.251 2.410 -0.149 - 1TET H7 32 4.268 2.465 0.063 - 1TET H8 33 4.280 2.557 0.285 - 1TET H9 34 4.225 3.009 0.202 - 1TET H10 35 4.162 3.251 0.214 - 1TET H11 36 3.930 3.313 0.160 - 1TET H12 37 3.827 2.912 0.082 - 1TET H13 38 3.656 3.072 0.084 - 1TET H14 39 3.761 3.343 -0.007 - 1TET H15 40 3.580 3.263 0.234 - 1TET H16 41 3.742 3.334 0.234 - 1TET H17 42 3.708 3.174 0.310 - 1TET H18 43 4.396 2.740 0.403 - 1TET H19 44 4.420 2.839 0.607 - 2TET C23 45 3.621 3.233 -0.129 - 2TET O3 46 3.532 3.145 -0.120 - 2TET C24 47 3.629 3.324 -0.247 - 2TET C25 48 3.541 3.298 -0.354 - 2TET C26 49 3.532 3.373 -0.472 - 2TET C27 50 3.626 3.473 -0.484 - 2TET C28 51 3.617 3.543 -0.610 - 2TET C29 52 3.737 3.570 -0.681 - 2TET C30 53 3.732 3.630 -0.801 - 2TET C31 54 3.608 3.661 -0.859 - 2TET O4 55 3.593 3.704 -0.991 - 2TET C32 56 3.705 3.775 -1.047 - 2TET C33 57 3.489 3.641 -0.791 - 2TET C34 58 3.493 3.581 -0.666 - 2TET C35 59 3.870 3.525 -0.642 - 2TET C36 60 3.892 3.389 -0.608 - 2TET C37 61 4.023 3.342 -0.583 - 2TET C38 62 4.132 3.424 -0.597 - 2TET C39 63 4.108 3.559 -0.620 - 2TET C40 64 3.982 3.606 -0.644 - 2TET C41 65 4.238 3.649 -0.620 - 2TET N2 66 4.243 3.718 -0.489 - 2TET C42 67 4.243 3.745 -0.738 - 2TET C43 68 3.718 3.507 -0.381 - 2TET C44 69 3.720 3.435 -0.260 - 2TET H20 70 3.469 3.217 -0.352 - 2TET H21 71 3.458 3.348 -0.547 - 2TET H22 72 3.821 3.644 -0.861 - 2TET H23 73 3.663 3.824 -1.136 - 2TET H24 74 3.785 3.707 -1.074 - 2TET H25 75 3.735 3.853 -0.975 - 2TET H26 76 3.399 3.676 -0.840 - 2TET H27 77 3.403 3.557 -0.610 - 2TET H28 78 3.806 3.323 -0.615 - 2TET H29 79 4.034 3.239 -0.551 - 2TET H30 80 4.230 3.380 -0.584 - 2TET H31 81 3.958 3.710 -0.664 - 2TET H32 82 4.325 3.583 -0.625 - 2TET H33 83 4.157 3.729 -0.434 - 2TET H34 84 4.235 3.694 -0.835 - 2TET H35 85 4.332 3.808 -0.738 - 2TET H36 86 4.164 3.821 -0.726 - 2TET H37 87 3.780 3.596 -0.389 - 2TET H38 88 3.789 3.469 -0.184 - 3TET C45 89 4.352 3.779 -0.439 - 3TET O5 90 4.463 3.767 -0.497 - 3TET C46 91 4.349 3.853 -0.318 - 3TET C47 92 4.228 3.877 -0.243 - 3TET C48 93 4.227 3.936 -0.119 - 3TET C49 94 4.339 3.996 -0.064 - 3TET C50 95 4.323 4.071 0.057 - 3TET C51 96 4.282 4.011 0.181 - 3TET C52 97 4.274 4.084 0.299 - 3TET C53 98 4.312 4.220 0.291 - 3TET O6 99 4.306 4.307 0.393 - 3TET C54 100 4.313 4.256 0.525 - 3TET C55 101 4.356 4.279 0.174 - 3TET C56 102 4.362 4.202 0.057 - 3TET C57 103 4.256 3.860 0.187 - 3TET C58 104 4.360 3.766 0.160 - 3TET C59 105 4.343 3.628 0.184 - 3TET C60 106 4.211 3.585 0.217 - 3TET C61 107 4.108 3.678 0.240 - 3TET C62 108 4.134 3.816 0.235 - 3TET C63 109 3.968 3.631 0.280 - 3TET N3 110 3.862 3.698 0.201 - 3TET C64 111 3.952 3.663 0.429 - 3TET C65 112 4.462 3.973 -0.127 - 3TET C66 113 4.468 3.908 -0.256 - 3TET H39 114 4.128 3.845 -0.272 - 3TET H40 115 4.132 3.929 -0.069 - 3TET H41 116 4.239 4.041 0.392 - 3TET H42 117 4.399 4.187 0.525 - 3TET H43 118 4.225 4.203 0.560 - 3TET H44 119 4.332 4.345 0.585 - 3TET H45 120 4.379 4.384 0.163 - 3TET H46 121 4.400 4.252 -0.033 - 3TET H47 122 4.451 3.808 0.121 - 3TET H48 123 4.421 3.558 0.159 - 3TET H49 124 4.199 3.478 0.221 - 3TET H50 125 4.052 3.886 0.256 - 3TET H51 126 3.971 3.523 0.268 - 3TET H52 127 3.804 3.774 0.237 - 3TET H53 128 3.964 3.770 0.447 - 3TET H54 129 4.020 3.599 0.485 - 3TET H55 130 3.850 3.642 0.464 - 3TET H56 131 4.556 4.014 -0.089 - 3TET H57 132 4.559 3.910 -0.315 - 4TET C67 133 3.818 3.646 0.084 - 4TET O7 134 3.855 3.533 0.046 - 4TET C68 135 3.733 3.725 -0.007 - 4TET C69 136 3.613 3.676 -0.061 - 4TET C70 137 3.536 3.741 -0.162 - 4TET C71 138 3.584 3.863 -0.212 - 4TET C72 139 3.502 3.928 -0.320 - 4TET C73 140 3.451 4.064 -0.304 - 4TET C74 141 3.364 4.109 -0.400 - 4TET C75 142 3.324 4.036 -0.507 - 4TET O8 143 3.239 4.086 -0.602 - 4TET C76 144 3.114 4.129 -0.558 - 4TET C77 145 3.375 3.906 -0.529 - 4TET C78 146 3.459 3.853 -0.429 - 4TET C79 147 3.481 4.151 -0.193 - 4TET C80 148 3.532 4.280 -0.224 - 4TET C81 149 3.564 4.372 -0.126 - 4TET C82 150 3.545 4.338 0.006 - 4TET C83 151 3.497 4.208 0.046 - 4TET C84 152 3.467 4.117 -0.056 - 4TET C85 153 3.489 4.163 0.197 - 4TET N4 154 3.554 4.032 0.221 - 4TET C86 155 3.345 4.153 0.249 - 4TET C87 156 3.706 3.910 -0.162 - 4TET C88 157 3.783 3.850 -0.059 - 4TET H58 158 3.582 3.579 -0.022 - 4TET H59 159 3.441 3.697 -0.194 - 4TET H60 160 3.313 4.204 -0.393 - 4TET H61 161 3.079 4.062 -0.478 - 4TET H62 162 3.043 4.130 -0.640 - 4TET H63 163 3.117 4.226 -0.507 - 4TET H64 164 3.342 3.854 -0.617 - 4TET H65 165 3.497 3.751 -0.432 - 4TET H66 166 3.553 4.311 -0.326 - 4TET H67 167 3.603 4.470 -0.151 - 4TET H68 168 3.574 4.409 0.083 - 4TET H69 169 3.429 4.017 -0.036 - 4TET H70 170 3.539 4.242 0.254 - 4TET H71 171 3.587 3.984 0.137 - 4TET H72 172 3.289 4.072 0.203 - 4TET H73 173 3.297 4.245 0.216 - 4TET H74 174 3.343 4.146 0.359 - 4TET H75 175 3.741 4.003 -0.206 - 4TET H76 176 3.874 3.896 -0.021 - 5CAP C89 177 4.327 2.945 0.987 - 5CAP O9 178 4.337 2.917 0.849 - 5CAP H77 179 4.236 2.900 1.028 - 5CAP H78 180 4.343 3.052 1.006 - 5CAP H79 181 4.408 2.902 1.047 - 6CAP C90 182 3.737 4.213 0.626 - 6CAP C91 183 3.752 4.090 0.534 - 6CAP C92 184 3.705 3.975 0.624 - 6CAP C93 185 3.899 4.076 0.494 - 6CAP O10 186 3.659 4.103 0.422 - 6CAP C94 187 3.649 4.013 0.325 - 6CAP O11 188 3.713 3.910 0.306 - 6CAP H80 189 3.645 4.209 0.685 - 6CAP H81 190 3.732 4.305 0.566 - 6CAP H82 191 3.821 4.223 0.694 - 6CAP H83 192 3.714 3.878 0.575 - 6CAP H84 193 3.601 3.981 0.657 - 6CAP H85 194 3.767 3.962 0.714 - 6CAP H86 195 3.921 4.138 0.407 - 6CAP H87 196 3.974 4.096 0.572 - 6CAP H88 197 3.911 3.972 0.461 - 4.31278 4.31278 4.31278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224000.0 - 197 - 1TET C1 1 4.470 3.002 -0.111 - 1TET O1 2 4.450 3.068 -0.210 - 1TET C2 3 4.380 3.024 0.005 - 1TET C3 4 4.408 2.973 0.135 - 1TET C4 5 4.318 2.998 0.235 - 1TET C5 6 4.207 3.079 0.217 - 1TET C6 7 4.120 3.109 0.332 - 1TET C7 8 3.979 3.100 0.325 - 1TET C8 9 3.902 3.146 0.438 - 1TET C9 10 3.960 3.201 0.555 - 1TET O2 11 3.897 3.239 0.673 - 1TET C10 12 3.759 3.266 0.658 - 1TET C11 13 4.099 3.226 0.548 - 1TET C12 14 4.177 3.177 0.442 - 1TET C13 15 3.902 3.031 0.218 - 1TET C14 16 3.944 2.906 0.167 - 1TET C15 17 3.871 2.839 0.062 - 1TET C16 18 3.749 2.892 0.020 - 1TET C17 19 3.709 3.019 0.072 - 1TET C18 20 3.787 3.086 0.164 - 1TET C19 21 3.585 3.080 0.019 - 1TET N1 22 3.613 3.189 -0.074 - 1TET C20 23 3.492 3.141 0.127 - 1TET C21 24 4.173 3.126 0.088 - 1TET C22 25 4.260 3.092 -0.019 - 1TET H1 26 4.502 2.922 0.146 - 1TET H2 27 4.339 2.953 0.332 - 1TET H3 28 3.794 3.141 0.434 - 1TET H4 29 3.748 3.336 0.576 - 1TET H5 30 3.722 3.310 0.751 - 1TET H6 31 3.705 3.171 0.645 - 1TET H7 32 4.146 3.277 0.631 - 1TET H8 33 4.285 3.188 0.446 - 1TET H9 34 4.025 2.849 0.213 - 1TET H10 35 3.906 2.743 0.024 - 1TET H11 36 3.689 2.852 -0.061 - 1TET H12 37 3.745 3.183 0.188 - 1TET H13 38 3.522 3.005 -0.030 - 1TET H14 39 3.665 3.273 -0.048 - 1TET H15 40 3.534 3.239 0.153 - 1TET H16 41 3.481 3.075 0.213 - 1TET H17 42 3.390 3.156 0.089 - 1TET H18 43 4.087 3.192 0.075 - 1TET H19 44 4.231 3.121 -0.120 - 2TET C23 45 3.544 3.190 -0.198 - 2TET O3 46 3.485 3.092 -0.242 - 2TET C24 47 3.571 3.306 -0.287 - 2TET C25 48 3.658 3.407 -0.253 - 2TET C26 49 3.686 3.510 -0.342 - 2TET C27 50 3.619 3.514 -0.468 - 2TET C28 51 3.640 3.627 -0.562 - 2TET C29 52 3.771 3.673 -0.615 - 2TET C30 53 3.783 3.794 -0.680 - 2TET C31 54 3.663 3.859 -0.723 - 2TET O4 55 3.680 3.978 -0.791 - 2TET C32 56 3.563 4.046 -0.832 - 2TET C33 57 3.541 3.805 -0.679 - 2TET C34 58 3.524 3.697 -0.597 - 2TET C35 59 3.901 3.601 -0.584 - 2TET C36 60 3.897 3.462 -0.584 - 2TET C37 61 4.022 3.392 -0.570 - 2TET C38 62 4.139 3.463 -0.555 - 2TET C39 63 4.153 3.602 -0.565 - 2TET C40 64 4.028 3.671 -0.578 - 2TET C41 65 4.295 3.669 -0.558 - 2TET N2 66 4.308 3.720 -0.422 - 2TET C42 67 4.304 3.784 -0.666 - 2TET C43 68 3.538 3.416 -0.505 - 2TET C44 69 3.511 3.310 -0.415 - 2TET H20 70 3.708 3.408 -0.156 - 2TET H21 71 3.754 3.592 -0.324 - 2TET H22 72 3.877 3.841 -0.708 - 2TET H23 73 3.502 3.993 -0.906 - 2TET H24 74 3.592 4.145 -0.866 - 2TET H25 75 3.494 4.066 -0.748 - 2TET H26 76 3.449 3.855 -0.708 - 2TET H27 77 3.433 3.650 -0.560 - 2TET H28 78 3.807 3.403 -0.591 - 2TET H29 79 4.020 3.284 -0.558 - 2TET H30 80 4.228 3.403 -0.539 - 2TET H31 81 4.027 3.779 -0.577 - 2TET H32 82 4.370 3.596 -0.587 - 2TET H33 83 4.230 3.706 -0.358 - 2TET H34 84 4.260 3.752 -0.762 - 2TET H35 85 4.407 3.818 -0.678 - 2TET H36 86 4.242 3.868 -0.634 - 2TET H37 87 3.491 3.413 -0.604 - 2TET H38 88 3.441 3.230 -0.438 - 3TET C45 89 4.422 3.772 -0.361 - 3TET O5 90 4.523 3.780 -0.432 - 3TET C46 91 4.425 3.838 -0.223 - 3TET C47 92 4.543 3.862 -0.148 - 3TET C48 93 4.536 3.918 -0.023 - 3TET C49 94 4.408 3.946 0.035 - 3TET C50 95 4.389 3.985 0.173 - 3TET C51 96 4.325 3.895 0.263 - 3TET C52 97 4.300 3.946 0.393 - 3TET C53 98 4.335 4.080 0.432 - 3TET O6 99 4.321 4.115 0.568 - 3TET C54 100 4.328 4.256 0.598 - 3TET C55 101 4.411 4.157 0.344 - 3TET C56 102 4.439 4.113 0.210 - 3TET C57 103 4.284 3.763 0.235 - 3TET C58 104 4.375 3.668 0.183 - 3TET C59 105 4.345 3.531 0.173 - 3TET C60 106 4.213 3.494 0.219 - 3TET C61 107 4.117 3.584 0.269 - 3TET C62 108 4.156 3.716 0.280 - 3TET C63 109 3.986 3.530 0.324 - 3TET N3 110 3.875 3.580 0.244 - 3TET C64 111 3.966 3.561 0.473 - 3TET C65 112 4.295 3.923 -0.039 - 3TET C66 113 4.300 3.869 -0.162 - 3TET H39 114 4.633 3.830 -0.201 - 3TET H40 115 4.634 3.933 0.022 - 3TET H41 116 4.261 3.885 0.474 - 3TET H42 117 4.431 4.291 0.582 - 3TET H43 118 4.306 4.274 0.703 - 3TET H44 119 4.250 4.313 0.545 - 3TET H45 120 4.456 4.252 0.369 - 3TET H46 121 4.505 4.175 0.150 - 3TET H47 122 4.477 3.691 0.158 - 3TET H48 123 4.416 3.454 0.145 - 3TET H49 124 4.184 3.391 0.206 - 3TET H50 125 4.078 3.780 0.321 - 3TET H51 126 3.995 3.422 0.312 - 3TET H52 127 3.878 3.681 0.226 - 3TET H53 128 4.053 3.557 0.538 - 3TET H54 129 3.894 3.492 0.519 - 3TET H55 130 3.919 3.659 0.486 - 3TET H56 131 4.201 3.948 0.009 - 3TET H57 132 4.203 3.861 -0.208 - 4TET C67 133 3.752 3.521 0.228 - 4TET O7 134 3.723 3.420 0.288 - 4TET C68 135 3.661 3.574 0.123 - 4TET C69 136 3.527 3.544 0.123 - 4TET C70 137 3.443 3.599 0.026 - 4TET C71 138 3.491 3.669 -0.085 - 4TET C72 139 3.399 3.706 -0.184 - 4TET C73 140 3.370 3.838 -0.224 - 4TET C74 141 3.296 3.863 -0.344 - 4TET C75 142 3.240 3.759 -0.416 - 4TET O8 143 3.164 3.797 -0.524 - 4TET C76 144 3.101 3.687 -0.597 - 4TET C77 145 3.258 3.628 -0.367 - 4TET C78 146 3.340 3.602 -0.257 - 4TET C79 147 3.422 3.956 -0.154 - 4TET C80 148 3.475 4.066 -0.225 - 4TET C81 149 3.537 4.174 -0.164 - 4TET C82 150 3.546 4.170 -0.023 - 4TET C83 151 3.505 4.063 0.053 - 4TET C84 152 3.436 3.960 -0.015 - 4TET C85 153 3.535 4.066 0.199 - 4TET N4 154 3.619 3.955 0.229 - 4TET C86 155 3.409 4.055 0.285 - 4TET C87 156 3.629 3.695 -0.089 - 4TET C88 157 3.713 3.652 0.017 - 4TET H58 158 3.477 3.484 0.198 - 4TET H59 159 3.340 3.567 0.027 - 4TET H60 160 3.284 3.964 -0.381 - 4TET H61 161 3.173 3.629 -0.657 - 4TET H62 162 3.027 3.734 -0.662 - 4TET H63 163 3.045 3.621 -0.532 - 4TET H64 164 3.220 3.538 -0.416 - 4TET H65 165 3.363 3.503 -0.222 - 4TET H66 166 3.481 4.053 -0.333 - 4TET H67 167 3.579 4.260 -0.216 - 4TET H68 168 3.591 4.254 0.029 - 4TET H69 169 3.400 3.876 0.045 - 4TET H70 170 3.580 4.161 0.227 - 4TET H71 171 3.583 3.860 0.222 - 4TET H72 172 3.359 3.964 0.254 - 4TET H73 173 3.348 4.145 0.267 - 4TET H74 174 3.442 4.045 0.388 - 4TET H75 175 3.656 3.765 -0.168 - 4TET H76 176 3.815 3.686 0.020 - 5CAP C89 177 4.653 2.874 -0.209 - 5CAP O9 178 4.561 2.898 -0.104 - 5CAP H77 179 4.699 2.971 -0.227 - 5CAP H78 180 4.599 2.850 -0.302 - 5CAP H79 181 4.719 2.793 -0.180 - 6CAP C90 182 3.935 4.258 0.392 - 6CAP C91 183 3.933 4.107 0.362 - 6CAP C92 184 3.976 4.028 0.483 - 6CAP C93 185 4.031 4.086 0.248 - 6CAP O10 186 3.794 4.086 0.315 - 6CAP C94 187 3.748 3.963 0.276 - 6CAP O11 188 3.803 3.854 0.287 - 6CAP H80 189 4.034 4.288 0.430 - 6CAP H81 190 3.858 4.286 0.464 - 6CAP H82 191 3.912 4.325 0.308 - 6CAP H83 192 3.967 3.920 0.469 - 6CAP H84 193 3.912 4.055 0.567 - 6CAP H85 194 4.077 4.055 0.513 - 6CAP H86 195 4.048 3.980 0.229 - 6CAP H87 196 3.987 4.127 0.156 - 6CAP H88 197 4.124 4.138 0.270 - 4.33543 4.33543 4.33543 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228000.0 - 197 - 1TET C1 1 4.579 2.957 -0.001 - 1TET O1 2 4.662 2.874 0.032 - 1TET C2 3 4.461 2.984 0.087 - 1TET C3 4 4.459 2.939 0.220 - 1TET C4 5 4.349 2.964 0.308 - 1TET C5 6 4.251 3.053 0.262 - 1TET C6 7 4.140 3.090 0.349 - 1TET C7 8 4.000 3.097 0.309 - 1TET C8 9 3.908 3.152 0.402 - 1TET C9 10 3.946 3.206 0.522 - 1TET O2 11 3.847 3.261 0.594 - 1TET C10 12 3.858 3.246 0.738 - 1TET C11 13 4.081 3.190 0.563 - 1TET C12 14 4.175 3.132 0.479 - 1TET C13 15 3.949 3.040 0.186 - 1TET C14 16 3.994 2.914 0.139 - 1TET C15 17 3.936 2.857 0.024 - 1TET C16 18 3.823 2.922 -0.038 - 1TET C17 19 3.771 3.039 0.015 - 1TET C18 20 3.834 3.102 0.121 - 1TET C19 21 3.645 3.093 -0.049 - 1TET N1 22 3.679 3.211 -0.126 - 1TET C20 23 3.539 3.120 0.057 - 1TET C21 24 4.252 3.099 0.133 - 1TET C22 25 4.354 3.065 0.044 - 1TET H1 26 4.541 2.884 0.263 - 1TET H2 27 4.341 2.928 0.409 - 1TET H3 28 3.803 3.148 0.374 - 1TET H4 29 3.755 3.258 0.775 - 1TET H5 30 3.904 3.333 0.789 - 1TET H6 31 3.896 3.153 0.779 - 1TET H7 32 4.104 3.226 0.663 - 1TET H8 33 4.278 3.138 0.513 - 1TET H9 34 4.067 2.853 0.190 - 1TET H10 35 3.967 2.766 -0.025 - 1TET H11 36 3.784 2.867 -0.123 - 1TET H12 37 3.785 3.187 0.166 - 1TET H13 38 3.602 3.012 -0.109 - 1TET H14 39 3.741 3.279 -0.083 - 1TET H15 40 3.566 3.198 0.129 - 1TET H16 41 3.521 3.033 0.120 - 1TET H17 42 3.448 3.141 0.001 - 1TET H18 43 4.176 3.161 0.088 - 1TET H19 44 4.353 3.110 -0.055 - 2TET C23 45 3.600 3.248 -0.232 - 2TET O3 46 3.505 3.173 -0.264 - 2TET C24 47 3.626 3.380 -0.303 - 2TET C25 48 3.721 3.469 -0.259 - 2TET C26 49 3.750 3.590 -0.323 - 2TET C27 50 3.678 3.627 -0.437 - 2TET C28 51 3.702 3.752 -0.512 - 2TET C29 52 3.822 3.771 -0.587 - 2TET C30 53 3.833 3.893 -0.660 - 2TET C31 54 3.742 3.997 -0.651 - 2TET O4 55 3.769 4.112 -0.726 - 2TET C32 56 3.657 4.156 -0.808 - 2TET C33 57 3.626 3.969 -0.585 - 2TET C34 58 3.606 3.854 -0.510 - 2TET C35 59 3.923 3.667 -0.598 - 2TET C36 60 3.888 3.538 -0.646 - 2TET C37 61 3.988 3.437 -0.661 - 2TET C38 62 4.121 3.468 -0.638 - 2TET C39 63 4.161 3.597 -0.597 - 2TET C40 64 4.060 3.696 -0.574 - 2TET C41 65 4.304 3.623 -0.572 - 2TET N2 66 4.318 3.694 -0.445 - 2TET C42 67 4.367 3.715 -0.678 - 2TET C43 68 3.579 3.539 -0.479 - 2TET C44 69 3.550 3.419 -0.417 - 2TET H20 70 3.776 3.443 -0.169 - 2TET H21 71 3.823 3.658 -0.280 - 2TET H22 72 3.923 3.904 -0.720 - 2TET H23 73 3.598 4.075 -0.851 - 2TET H24 74 3.682 4.224 -0.891 - 2TET H25 75 3.583 4.205 -0.745 - 2TET H26 76 3.537 4.030 -0.593 - 2TET H27 77 3.510 3.844 -0.460 - 2TET H28 78 3.785 3.512 -0.667 - 2TET H29 79 3.969 3.340 -0.708 - 2TET H30 80 4.189 3.390 -0.670 - 2TET H31 81 4.095 3.793 -0.538 - 2TET H32 82 4.349 3.523 -0.567 - 2TET H33 83 4.238 3.742 -0.403 - 2TET H34 84 4.318 3.812 -0.685 - 2TET H35 85 4.361 3.661 -0.774 - 2TET H36 86 4.473 3.731 -0.657 - 2TET H37 87 3.524 3.571 -0.566 - 2TET H38 88 3.470 3.358 -0.456 - 3TET C45 89 4.428 3.676 -0.364 - 3TET O5 90 4.538 3.644 -0.410 - 3TET C46 91 4.422 3.728 -0.223 - 3TET C47 92 4.307 3.717 -0.143 - 3TET C48 93 4.299 3.760 -0.009 - 3TET C49 94 4.416 3.817 0.049 - 3TET C50 95 4.412 3.873 0.185 - 3TET C51 96 4.331 3.812 0.287 - 3TET C52 97 4.323 3.884 0.406 - 3TET C53 98 4.384 4.003 0.429 - 3TET O6 99 4.373 4.049 0.559 - 3TET C54 100 4.394 4.189 0.571 - 3TET C55 101 4.459 4.064 0.324 - 3TET C56 102 4.475 3.998 0.204 - 3TET C57 103 4.254 3.683 0.284 - 3TET C58 104 4.327 3.570 0.238 - 3TET C59 105 4.263 3.448 0.222 - 3TET C60 106 4.134 3.433 0.266 - 3TET C61 107 4.059 3.540 0.311 - 3TET C62 108 4.116 3.669 0.316 - 3TET C63 109 3.918 3.514 0.363 - 3TET N3 110 3.821 3.570 0.269 - 3TET C64 111 3.888 3.576 0.504 - 3TET C65 112 4.531 3.822 -0.029 - 3TET C66 113 4.538 3.781 -0.166 - 3TET H39 114 4.212 3.685 -0.185 - 3TET H40 115 4.200 3.763 0.035 - 3TET H41 116 4.267 3.844 0.490 - 3TET H42 117 4.320 4.250 0.518 - 3TET H43 118 4.492 4.221 0.537 - 3TET H44 119 4.386 4.214 0.677 - 3TET H45 120 4.505 4.161 0.340 - 3TET H46 121 4.541 4.038 0.127 - 3TET H47 122 4.429 3.582 0.204 - 3TET H48 123 4.310 3.359 0.183 - 3TET H49 124 4.086 3.336 0.257 - 3TET H50 125 4.062 3.755 0.353 - 3TET H51 126 3.904 3.406 0.378 - 3TET H52 127 3.815 3.670 0.251 - 3TET H53 128 3.895 3.686 0.496 - 3TET H54 129 3.954 3.543 0.584 - 3TET H55 130 3.783 3.560 0.530 - 3TET H56 131 4.624 3.863 0.011 - 3TET H57 132 4.627 3.793 -0.226 - 4TET C67 133 3.703 3.504 0.225 - 4TET O7 134 3.690 3.386 0.261 - 4TET C68 135 3.611 3.566 0.126 - 4TET C69 136 3.481 3.519 0.117 - 4TET C70 137 3.394 3.560 0.020 - 4TET C71 138 3.434 3.657 -0.074 - 4TET C72 139 3.343 3.700 -0.184 - 4TET C73 140 3.307 3.829 -0.218 - 4TET C74 141 3.219 3.850 -0.326 - 4TET C75 142 3.166 3.741 -0.395 - 4TET O8 143 3.069 3.755 -0.494 - 4TET C76 144 2.989 3.875 -0.500 - 4TET C77 145 3.203 3.612 -0.363 - 4TET C78 146 3.297 3.589 -0.259 - 4TET C79 147 3.358 3.955 -0.148 - 4TET C80 148 3.402 4.070 -0.222 - 4TET C81 149 3.442 4.186 -0.151 - 4TET C82 150 3.463 4.183 -0.015 - 4TET C83 151 3.426 4.071 0.061 - 4TET C84 152 3.362 3.963 -0.008 - 4TET C85 153 3.457 4.075 0.213 - 4TET N4 154 3.537 3.959 0.245 - 4TET C86 155 3.333 4.081 0.302 - 4TET C87 156 3.565 3.706 -0.067 - 4TET C88 157 3.655 3.661 0.031 - 4TET H58 158 3.454 3.445 0.191 - 4TET H59 159 3.293 3.524 0.006 - 4TET H60 160 3.190 3.952 -0.348 - 4TET H61 161 2.949 3.900 -0.401 - 4TET H62 162 2.902 3.865 -0.566 - 4TET H63 163 3.047 3.961 -0.536 - 4TET H64 164 3.167 3.524 -0.416 - 4TET H65 165 3.328 3.488 -0.236 - 4TET H66 166 3.404 4.077 -0.330 - 4TET H67 167 3.471 4.277 -0.203 - 4TET H68 168 3.505 4.272 0.028 - 4TET H69 169 3.331 3.877 0.050 - 4TET H70 170 3.503 4.172 0.231 - 4TET H71 171 3.505 3.866 0.218 - 4TET H72 172 3.280 3.984 0.306 - 4TET H73 173 3.266 4.160 0.269 - 4TET H74 174 3.363 4.105 0.405 - 4TET H75 175 3.600 3.787 -0.131 - 4TET H76 176 3.755 3.702 0.033 - 5CAP C89 177 4.698 2.987 -0.208 - 5CAP O9 178 4.585 3.029 -0.120 - 5CAP H77 179 4.735 3.071 -0.267 - 5CAP H78 180 4.666 2.904 -0.273 - 5CAP H79 181 4.781 2.947 -0.149 - 6CAP C90 182 3.929 4.074 0.381 - 6CAP C91 183 3.877 4.097 0.238 - 6CAP C92 184 3.947 3.998 0.140 - 6CAP C93 185 3.915 4.240 0.195 - 6CAP O10 186 3.731 4.089 0.240 - 6CAP C94 187 3.670 3.971 0.256 - 6CAP O11 188 3.721 3.861 0.282 - 6CAP H80 189 3.928 3.967 0.402 - 6CAP H81 190 3.859 4.115 0.454 - 6CAP H82 191 4.031 4.108 0.396 - 6CAP H83 192 3.932 3.896 0.177 - 6CAP H84 193 4.053 4.023 0.130 - 6CAP H85 194 3.910 3.996 0.038 - 6CAP H86 195 3.863 4.275 0.106 - 6CAP H87 196 3.885 4.312 0.272 - 6CAP H88 197 4.023 4.244 0.174 - 4.31860 4.31860 4.31860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232000.0 - 197 - 1TET C1 1 4.133 2.611 -0.207 - 1TET O1 2 4.162 2.493 -0.191 - 1TET C2 3 4.135 2.711 -0.096 - 1TET C3 4 4.229 2.689 0.013 - 1TET C4 5 4.236 2.779 0.121 - 1TET C5 6 4.167 2.902 0.117 - 1TET C6 7 4.183 2.998 0.229 - 1TET C7 8 4.068 3.069 0.287 - 1TET C8 9 4.099 3.175 0.380 - 1TET C9 10 4.223 3.203 0.426 - 1TET O2 11 4.232 3.309 0.511 - 1TET C10 12 4.366 3.357 0.548 - 1TET C11 13 4.332 3.131 0.371 - 1TET C12 14 4.312 3.027 0.275 - 1TET C13 15 3.924 3.037 0.270 - 1TET C14 16 3.889 2.908 0.246 - 1TET C15 17 3.758 2.867 0.229 - 1TET C16 18 3.657 2.963 0.230 - 1TET C17 19 3.687 3.097 0.249 - 1TET C18 20 3.823 3.129 0.273 - 1TET C19 21 3.583 3.203 0.242 - 1TET N1 22 3.590 3.270 0.114 - 1TET C20 23 3.593 3.311 0.353 - 1TET C21 24 4.071 2.924 0.016 - 1TET C22 25 4.055 2.833 -0.093 - 1TET H1 26 4.292 2.601 0.008 - 1TET H2 27 4.293 2.752 0.210 - 1TET H3 28 4.019 3.220 0.436 - 1TET H4 29 4.421 3.379 0.456 - 1TET H5 30 4.419 3.278 0.602 - 1TET H6 31 4.363 3.446 0.610 - 1TET H7 32 4.432 3.153 0.407 - 1TET H8 33 4.395 2.979 0.225 - 1TET H9 34 3.959 2.826 0.254 - 1TET H10 35 3.736 2.762 0.209 - 1TET H11 36 3.558 2.924 0.211 - 1TET H12 37 3.848 3.234 0.286 - 1TET H13 38 3.491 3.146 0.254 - 1TET H14 39 3.669 3.332 0.102 - 1TET H15 40 3.588 3.256 0.447 - 1TET H16 41 3.507 3.380 0.354 - 1TET H17 42 3.688 3.364 0.347 - 1TET H18 43 4.020 3.019 0.006 - 1TET H19 44 3.982 2.860 -0.168 - 2TET C23 45 3.524 3.222 0.002 - 2TET O3 46 3.444 3.130 0.014 - 2TET C24 47 3.540 3.287 -0.127 - 2TET C25 48 3.647 3.373 -0.158 - 2TET C26 49 3.662 3.430 -0.284 - 2TET C27 50 3.568 3.406 -0.389 - 2TET C28 51 3.571 3.473 -0.523 - 2TET C29 52 3.685 3.490 -0.600 - 2TET C30 53 3.669 3.568 -0.724 - 2TET C31 54 3.546 3.613 -0.769 - 2TET O4 55 3.552 3.678 -0.892 - 2TET C32 56 3.433 3.726 -0.946 - 2TET C33 57 3.434 3.591 -0.688 - 2TET C34 58 3.446 3.526 -0.567 - 2TET C35 59 3.819 3.434 -0.571 - 2TET C36 60 3.841 3.302 -0.525 - 2TET C37 61 3.972 3.265 -0.488 - 2TET C38 62 4.085 3.353 -0.503 - 2TET C39 63 4.063 3.482 -0.550 - 2TET C40 64 3.929 3.521 -0.585 - 2TET C41 65 4.182 3.579 -0.558 - 2TET N2 66 4.198 3.662 -0.442 - 2TET C42 67 4.153 3.679 -0.678 - 2TET C43 68 3.465 3.316 -0.356 - 2TET C44 69 3.450 3.260 -0.232 - 2TET H20 70 3.720 3.389 -0.080 - 2TET H21 71 3.745 3.500 -0.299 - 2TET H22 72 3.755 3.582 -0.789 - 2TET H23 73 3.386 3.806 -0.889 - 2TET H24 74 3.363 3.644 -0.964 - 2TET H25 75 3.464 3.766 -1.044 - 2TET H26 76 3.338 3.631 -0.722 - 2TET H27 77 3.350 3.513 -0.519 - 2TET H28 78 3.760 3.231 -0.507 - 2TET H29 79 3.987 3.164 -0.451 - 2TET H30 80 4.183 3.333 -0.462 - 2TET H31 81 3.909 3.622 -0.619 - 2TET H32 82 4.276 3.524 -0.564 - 2TET H33 83 4.132 3.652 -0.365 - 2TET H34 84 4.125 3.621 -0.766 - 2TET H35 85 4.241 3.743 -0.691 - 2TET H36 86 4.074 3.744 -0.639 - 2TET H37 87 3.389 3.290 -0.429 - 2TET H38 88 3.370 3.190 -0.213 - 3TET C45 89 4.305 3.751 -0.417 - 3TET O5 90 4.393 3.763 -0.502 - 3TET C46 91 4.323 3.813 -0.281 - 3TET C47 92 4.218 3.807 -0.191 - 3TET C48 93 4.233 3.870 -0.067 - 3TET C49 94 4.350 3.941 -0.028 - 3TET C50 95 4.370 4.007 0.105 - 3TET C51 96 4.330 3.943 0.228 - 3TET C52 97 4.341 4.016 0.349 - 3TET C53 98 4.394 4.147 0.356 - 3TET O6 99 4.404 4.205 0.482 - 3TET C54 100 4.418 4.348 0.483 - 3TET C55 101 4.422 4.209 0.231 - 3TET C56 102 4.412 4.139 0.110 - 3TET C57 103 4.282 3.808 0.227 - 3TET C58 104 4.363 3.716 0.166 - 3TET C59 105 4.336 3.582 0.180 - 3TET C60 106 4.220 3.536 0.251 - 3TET C61 107 4.126 3.631 0.304 - 3TET C62 108 4.163 3.763 0.295 - 3TET C63 109 3.992 3.590 0.370 - 3TET N3 110 3.884 3.647 0.293 - 3TET C64 111 3.997 3.640 0.516 - 3TET C65 112 4.451 3.950 -0.128 - 3TET C66 113 4.438 3.883 -0.248 - 3TET H39 114 4.121 3.763 -0.209 - 3TET H40 115 4.153 3.873 0.007 - 3TET H41 116 4.304 3.977 0.443 - 3TET H42 117 4.442 4.387 0.582 - 3TET H43 118 4.324 4.399 0.454 - 3TET H44 119 4.496 4.384 0.417 - 3TET H45 120 4.442 4.316 0.230 - 3TET H46 121 4.443 4.186 0.018 - 3TET H47 122 4.453 3.738 0.111 - 3TET H48 123 4.406 3.513 0.135 - 3TET H49 124 4.198 3.429 0.251 - 3TET H50 125 4.094 3.836 0.336 - 3TET H51 126 3.978 3.482 0.378 - 3TET H52 127 3.871 3.749 0.293 - 3TET H53 128 4.018 3.747 0.520 - 3TET H54 129 4.076 3.586 0.568 - 3TET H55 130 3.902 3.617 0.566 - 3TET H56 131 4.546 4.002 -0.115 - 3TET H57 132 4.521 3.893 -0.318 - 4TET C67 133 3.818 3.577 0.197 - 4TET O7 134 3.829 3.457 0.173 - 4TET C68 135 3.739 3.659 0.097 - 4TET C69 136 3.609 3.622 0.064 - 4TET C70 137 3.543 3.686 -0.042 - 4TET C71 138 3.605 3.793 -0.111 - 4TET C72 139 3.534 3.865 -0.218 - 4TET C73 140 3.508 4.005 -0.222 - 4TET C74 141 3.439 4.050 -0.336 - 4TET C75 142 3.398 3.970 -0.436 - 4TET O8 143 3.335 4.022 -0.547 - 4TET C76 144 3.241 4.129 -0.532 - 4TET C77 145 3.415 3.836 -0.429 - 4TET C78 146 3.480 3.784 -0.318 - 4TET C79 147 3.551 4.099 -0.113 - 4TET C80 148 3.616 4.215 -0.147 - 4TET C81 149 3.651 4.309 -0.046 - 4TET C82 150 3.628 4.281 0.092 - 4TET C83 151 3.570 4.164 0.129 - 4TET C84 152 3.530 4.074 0.029 - 4TET C85 153 3.556 4.129 0.275 - 4TET N4 154 3.644 4.018 0.303 - 4TET C86 155 3.414 4.086 0.321 - 4TET C87 156 3.735 3.832 -0.069 - 4TET C88 157 3.799 3.763 0.033 - 4TET H58 158 3.565 3.537 0.115 - 4TET H59 159 3.440 3.660 -0.065 - 4TET H60 160 3.425 4.157 -0.348 - 4TET H61 161 3.162 4.108 -0.605 - 4TET H62 162 3.282 4.227 -0.555 - 4TET H63 163 3.198 4.136 -0.431 - 4TET H64 164 3.382 3.771 -0.510 - 4TET H65 165 3.504 3.677 -0.313 - 4TET H66 166 3.639 4.240 -0.251 - 4TET H67 167 3.699 4.402 -0.078 - 4TET H68 168 3.660 4.358 0.161 - 4TET H69 169 3.481 3.983 0.060 - 4TET H70 170 3.590 4.213 0.338 - 4TET H71 171 3.641 3.938 0.240 - 4TET H72 172 3.347 4.172 0.328 - 4TET H73 173 3.418 4.044 0.421 - 4TET H74 174 3.369 4.008 0.257 - 4TET H75 175 3.789 3.909 -0.122 - 4TET H76 176 3.900 3.791 0.061 - 5CAP C89 177 4.039 2.554 -0.416 - 5CAP O9 178 4.068 2.657 -0.318 - 5CAP H77 179 3.999 2.464 -0.369 - 5CAP H78 180 4.132 2.536 -0.470 - 5CAP H79 181 3.965 2.598 -0.483 - 6CAP C90 182 4.032 4.134 0.481 - 6CAP C91 183 3.958 4.191 0.365 - 6CAP C92 184 4.026 4.144 0.230 - 6CAP C93 185 3.949 4.348 0.372 - 6CAP O10 186 3.821 4.157 0.373 - 6CAP C94 187 3.775 4.033 0.341 - 6CAP O11 188 3.839 3.928 0.333 - 6CAP H80 189 4.057 4.028 0.473 - 6CAP H81 190 3.982 4.155 0.576 - 6CAP H82 191 4.127 4.189 0.486 - 6CAP H83 192 4.123 4.194 0.216 - 6CAP H84 193 3.971 4.170 0.140 - 6CAP H85 194 4.032 4.034 0.222 - 6CAP H86 195 3.897 4.382 0.282 - 6CAP H87 196 3.894 4.394 0.456 - 6CAP H88 197 4.052 4.381 0.380 - 4.31505 4.31505 4.31505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234000.0 - 197 - 1TET C1 1 3.891 2.907 0.693 - 1TET O1 2 3.889 2.979 0.793 - 1TET C2 3 3.976 2.957 0.582 - 1TET C3 4 4.013 2.864 0.479 - 1TET C4 5 4.092 2.906 0.370 - 1TET C5 6 4.141 3.037 0.363 - 1TET C6 7 4.230 3.080 0.251 - 1TET C7 8 4.205 3.049 0.115 - 1TET C8 9 4.298 3.093 0.014 - 1TET C9 10 4.419 3.142 0.053 - 1TET O2 11 4.514 3.181 -0.040 - 1TET C10 12 4.616 3.079 -0.068 - 1TET C11 13 4.445 3.162 0.190 - 1TET C12 14 4.349 3.143 0.287 - 1TET C13 15 4.076 2.997 0.074 - 1TET C14 16 4.068 2.883 -0.007 - 1TET C15 17 3.949 2.840 -0.055 - 1TET C16 18 3.830 2.898 -0.025 - 1TET C17 19 3.827 3.011 0.062 - 1TET C18 20 3.953 3.056 0.110 - 1TET C19 21 3.698 3.074 0.101 - 1TET N1 22 3.665 3.172 0.001 - 1TET C20 23 3.709 3.142 0.239 - 1TET C21 24 4.101 3.126 0.465 - 1TET C22 25 4.031 3.089 0.579 - 1TET H1 26 3.974 2.762 0.481 - 1TET H2 27 4.111 2.833 0.292 - 1TET H3 28 4.276 3.077 -0.091 - 1TET H4 29 4.713 3.128 -0.083 - 1TET H5 30 4.596 3.018 -0.155 - 1TET H6 31 4.626 3.010 0.015 - 1TET H7 32 4.546 3.191 0.215 - 1TET H8 33 4.368 3.177 0.389 - 1TET H9 34 4.156 2.828 -0.039 - 1TET H10 35 3.943 2.753 -0.119 - 1TET H11 36 3.737 2.853 -0.057 - 1TET H12 37 3.956 3.146 0.173 - 1TET H13 38 3.620 2.999 0.114 - 1TET H14 39 3.697 3.268 0.015 - 1TET H15 40 3.782 3.223 0.242 - 1TET H16 41 3.739 3.063 0.308 - 1TET H17 42 3.609 3.180 0.262 - 1TET H18 43 4.145 3.225 0.465 - 1TET H19 44 4.017 3.158 0.661 - 2TET C23 45 3.594 3.141 -0.114 - 2TET O3 46 3.541 3.032 -0.120 - 2TET C24 47 3.574 3.238 -0.223 - 2TET C25 48 3.652 3.351 -0.237 - 2TET C26 49 3.626 3.448 -0.341 - 2TET C27 50 3.533 3.418 -0.441 - 2TET C28 51 3.523 3.502 -0.564 - 2TET C29 52 3.630 3.551 -0.645 - 2TET C30 53 3.607 3.651 -0.737 - 2TET C31 54 3.479 3.701 -0.765 - 2TET O4 55 3.457 3.791 -0.868 - 2TET C32 56 3.579 3.840 -0.934 - 2TET C33 57 3.376 3.645 -0.688 - 2TET C34 58 3.396 3.549 -0.593 - 2TET C35 59 3.765 3.500 -0.624 - 2TET C36 60 3.795 3.369 -0.593 - 2TET C37 61 3.928 3.330 -0.561 - 2TET C38 62 4.030 3.424 -0.558 - 2TET C39 63 4.007 3.558 -0.595 - 2TET C40 64 3.872 3.592 -0.618 - 2TET C41 65 4.125 3.653 -0.596 - 2TET N2 66 4.151 3.716 -0.466 - 2TET C42 67 4.110 3.755 -0.702 - 2TET C43 68 3.463 3.296 -0.429 - 2TET C44 69 3.476 3.211 -0.317 - 2TET H20 70 3.722 3.378 -0.158 - 2TET H21 71 3.681 3.541 -0.339 - 2TET H22 72 3.694 3.689 -0.790 - 2TET H23 73 3.638 3.894 -0.859 - 2TET H24 74 3.545 3.911 -1.010 - 2TET H25 75 3.641 3.762 -0.981 - 2TET H26 76 3.279 3.689 -0.707 - 2TET H27 77 3.313 3.522 -0.528 - 2TET H28 78 3.721 3.291 -0.597 - 2TET H29 79 3.948 3.231 -0.522 - 2TET H30 80 4.130 3.405 -0.517 - 2TET H31 81 3.844 3.697 -0.629 - 2TET H32 82 4.211 3.591 -0.620 - 2TET H33 83 4.080 3.703 -0.394 - 2TET H34 84 4.207 3.799 -0.728 - 2TET H35 85 4.037 3.831 -0.675 - 2TET H36 86 4.071 3.706 -0.792 - 2TET H37 87 3.392 3.268 -0.507 - 2TET H38 88 3.418 3.119 -0.311 - 3TET C45 89 4.269 3.768 -0.421 - 3TET O5 90 4.366 3.777 -0.499 - 3TET C46 91 4.292 3.818 -0.283 - 3TET C47 92 4.187 3.816 -0.184 - 3TET C48 93 4.205 3.864 -0.054 - 3TET C49 94 4.328 3.910 -0.016 - 3TET C50 95 4.353 3.955 0.123 - 3TET C51 96 4.320 3.873 0.233 - 3TET C52 97 4.326 3.929 0.363 - 3TET C53 98 4.376 4.060 0.379 - 3TET O6 99 4.377 4.108 0.508 - 3TET C54 100 4.405 4.240 0.546 - 3TET C55 101 4.428 4.133 0.272 - 3TET C56 102 4.412 4.081 0.140 - 3TET C57 103 4.273 3.732 0.219 - 3TET C58 104 4.348 3.635 0.156 - 3TET C59 105 4.305 3.503 0.155 - 3TET C60 106 4.179 3.463 0.209 - 3TET C61 107 4.097 3.563 0.260 - 3TET C62 108 4.144 3.695 0.262 - 3TET C63 109 3.956 3.524 0.298 - 3TET N3 110 3.860 3.602 0.223 - 3TET C64 111 3.924 3.541 0.448 - 3TET C65 112 4.433 3.914 -0.104 - 3TET C66 113 4.414 3.867 -0.237 - 3TET H39 114 4.088 3.781 -0.210 - 3TET H40 115 4.123 3.855 0.017 - 3TET H41 116 4.294 3.877 0.452 - 3TET H42 117 4.392 4.247 0.655 - 3TET H43 118 4.332 4.309 0.505 - 3TET H44 119 4.507 4.270 0.520 - 3TET H45 120 4.478 4.229 0.278 - 3TET H46 121 4.447 4.148 0.063 - 3TET H47 122 4.443 3.655 0.105 - 3TET H48 123 4.372 3.425 0.118 - 3TET H49 124 4.140 3.362 0.209 - 3TET H50 125 4.080 3.773 0.300 - 3TET H51 126 3.933 3.420 0.269 - 3TET H52 127 3.851 3.703 0.243 - 3TET H53 128 3.823 3.511 0.476 - 3TET H54 129 3.943 3.643 0.481 - 3TET H55 130 3.984 3.462 0.495 - 3TET H56 131 4.533 3.937 -0.069 - 3TET H57 132 4.502 3.871 -0.300 - 4TET C67 133 3.786 3.559 0.119 - 4TET O7 134 3.778 3.441 0.091 - 4TET C68 135 3.716 3.654 0.024 - 4TET C69 136 3.780 3.775 -0.017 - 4TET C70 137 3.718 3.870 -0.102 - 4TET C71 138 3.596 3.836 -0.162 - 4TET C72 139 3.535 3.919 -0.273 - 4TET C73 140 3.530 4.062 -0.270 - 4TET C74 141 3.460 4.134 -0.369 - 4TET C75 142 3.408 4.070 -0.478 - 4TET O8 143 3.350 4.154 -0.570 - 4TET C76 144 3.327 4.103 -0.701 - 4TET C77 145 3.418 3.928 -0.487 - 4TET C78 146 3.487 3.856 -0.386 - 4TET C79 147 3.565 4.137 -0.146 - 4TET C80 148 3.626 4.263 -0.154 - 4TET C81 149 3.664 4.337 -0.043 - 4TET C82 150 3.636 4.283 0.082 - 4TET C83 151 3.560 4.166 0.101 - 4TET C84 152 3.524 4.092 -0.021 - 4TET C85 153 3.535 4.113 0.242 - 4TET N4 154 3.621 3.992 0.247 - 4TET C86 155 3.388 4.074 0.277 - 4TET C87 156 3.533 3.713 -0.129 - 4TET C88 157 3.587 3.627 -0.035 - 4TET H58 158 3.876 3.801 0.030 - 4TET H59 159 3.777 3.960 -0.116 - 4TET H60 160 3.455 4.242 -0.369 - 4TET H61 161 3.244 4.031 -0.696 - 4TET H62 162 3.420 4.057 -0.736 - 4TET H63 163 3.299 4.183 -0.772 - 4TET H64 164 3.365 3.876 -0.565 - 4TET H65 165 3.496 3.748 -0.401 - 4TET H66 166 3.653 4.304 -0.251 - 4TET H67 167 3.725 4.425 -0.054 - 4TET H68 168 3.685 4.335 0.164 - 4TET H69 169 3.465 4.001 -0.017 - 4TET H70 170 3.569 4.185 0.318 - 4TET H71 171 3.596 3.910 0.191 - 4TET H72 172 3.341 3.995 0.218 - 4TET H73 173 3.328 4.165 0.265 - 4TET H74 174 3.376 4.050 0.383 - 4TET H75 175 3.443 3.686 -0.184 - 4TET H76 176 3.537 3.537 -0.000 - 5CAP C89 177 3.720 2.766 0.775 - 5CAP O9 178 3.831 2.782 0.682 - 5CAP H77 179 3.674 2.669 0.751 - 5CAP H78 180 3.645 2.845 0.763 - 5CAP H79 181 3.751 2.767 0.880 - 6CAP C90 182 3.985 4.036 0.483 - 6CAP C91 183 3.942 4.134 0.368 - 6CAP C92 184 4.022 4.109 0.244 - 6CAP C93 185 3.964 4.278 0.416 - 6CAP O10 186 3.802 4.120 0.330 - 6CAP C94 187 3.753 3.998 0.290 - 6CAP O11 188 3.809 3.890 0.284 - 6CAP H80 189 3.924 4.047 0.573 - 6CAP H81 190 4.089 4.062 0.509 - 6CAP H82 191 3.985 3.931 0.454 - 6CAP H83 192 4.126 4.141 0.253 - 6CAP H84 193 3.976 4.163 0.160 - 6CAP H85 194 4.027 4.004 0.218 - 6CAP H86 195 3.917 4.298 0.513 - 6CAP H87 196 4.071 4.300 0.420 - 6CAP H88 197 3.913 4.343 0.344 - 4.31487 4.31487 4.31487 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240000.0 - 197 - 1TET C1 1 3.897 3.186 0.633 - 1TET O1 2 3.917 3.299 0.677 - 1TET C2 3 3.986 3.131 0.536 - 1TET C3 4 3.968 3.000 0.490 - 1TET C4 5 4.062 2.950 0.400 - 1TET C5 6 4.161 3.023 0.342 - 1TET C6 7 4.244 2.965 0.238 - 1TET C7 8 4.200 2.896 0.124 - 1TET C8 9 4.291 2.846 0.040 - 1TET C9 10 4.428 2.863 0.054 - 1TET O2 11 4.500 2.818 -0.057 - 1TET C10 12 4.636 2.860 -0.070 - 1TET C11 13 4.479 2.932 0.165 - 1TET C12 14 4.385 2.978 0.258 - 1TET C13 15 4.055 2.874 0.098 - 1TET C14 16 4.012 2.740 0.067 - 1TET C15 17 3.872 2.712 0.042 - 1TET C16 18 3.784 2.823 0.044 - 1TET C17 19 3.829 2.953 0.084 - 1TET C18 20 3.964 2.980 0.096 - 1TET C19 21 3.717 3.056 0.101 - 1TET N1 22 3.721 3.147 -0.015 - 1TET C20 23 3.737 3.131 0.228 - 1TET C21 24 4.170 3.159 0.379 - 1TET C22 25 4.096 3.206 0.484 - 1TET H1 26 3.888 2.939 0.529 - 1TET H2 27 4.057 2.846 0.369 - 1TET H3 28 4.254 2.796 -0.049 - 1TET H4 29 4.662 2.839 -0.175 - 1TET H5 30 4.710 2.810 -0.006 - 1TET H6 31 4.649 2.968 -0.059 - 1TET H7 32 4.586 2.936 0.176 - 1TET H8 33 4.418 3.025 0.351 - 1TET H9 34 4.083 2.658 0.074 - 1TET H10 35 3.835 2.612 0.025 - 1TET H11 36 3.680 2.794 0.031 - 1TET H12 37 3.999 3.079 0.121 - 1TET H13 38 3.621 3.005 0.112 - 1TET H14 39 3.741 3.244 0.008 - 1TET H15 40 3.831 3.186 0.215 - 1TET H16 41 3.740 3.068 0.318 - 1TET H17 42 3.660 3.207 0.247 - 1TET H18 43 4.253 3.215 0.341 - 1TET H19 44 4.120 3.306 0.520 - 2TET C23 45 3.658 3.115 -0.131 - 2TET O3 46 3.612 3.002 -0.151 - 2TET C24 47 3.644 3.214 -0.239 - 2TET C25 48 3.701 3.336 -0.236 - 2TET C26 49 3.692 3.433 -0.341 - 2TET C27 50 3.616 3.400 -0.453 - 2TET C28 51 3.605 3.499 -0.562 - 2TET C29 52 3.712 3.559 -0.638 - 2TET C30 53 3.683 3.649 -0.736 - 2TET C31 54 3.549 3.684 -0.761 - 2TET O4 55 3.502 3.772 -0.855 - 2TET C32 56 3.590 3.789 -0.969 - 2TET C33 57 3.447 3.630 -0.687 - 2TET C34 58 3.472 3.537 -0.588 - 2TET C35 59 3.847 3.507 -0.624 - 2TET C36 60 3.884 3.370 -0.618 - 2TET C37 61 4.016 3.329 -0.630 - 2TET C38 62 4.122 3.424 -0.640 - 2TET C39 63 4.086 3.557 -0.631 - 2TET C40 64 3.953 3.598 -0.624 - 2TET C41 65 4.197 3.662 -0.624 - 2TET N2 66 4.191 3.738 -0.496 - 2TET C42 67 4.186 3.752 -0.754 - 2TET C43 68 3.553 3.272 -0.456 - 2TET C44 69 3.565 3.183 -0.353 - 2TET H20 70 3.763 3.362 -0.151 - 2TET H21 71 3.748 3.526 -0.335 - 2TET H22 72 3.759 3.680 -0.806 - 2TET H23 73 3.540 3.850 -1.045 - 2TET H24 74 3.613 3.692 -1.013 - 2TET H25 75 3.687 3.840 -0.955 - 2TET H26 76 3.344 3.661 -0.699 - 2TET H27 77 3.390 3.500 -0.527 - 2TET H28 78 3.805 3.297 -0.604 - 2TET H29 79 4.038 3.222 -0.625 - 2TET H30 80 4.225 3.392 -0.628 - 2TET H31 81 3.930 3.704 -0.634 - 2TET H32 82 4.291 3.607 -0.629 - 2TET H33 83 4.146 3.683 -0.422 - 2TET H34 84 4.188 3.690 -0.844 - 2TET H35 85 4.260 3.832 -0.758 - 2TET H36 86 4.095 3.814 -0.746 - 2TET H37 87 3.500 3.239 -0.545 - 2TET H38 88 3.519 3.085 -0.360 - 3TET C45 89 4.303 3.813 -0.455 - 3TET O5 90 4.402 3.823 -0.527 - 3TET C46 91 4.307 3.863 -0.316 - 3TET C47 92 4.197 3.849 -0.230 - 3TET C48 93 4.209 3.881 -0.094 - 3TET C49 94 4.331 3.937 -0.039 - 3TET C50 95 4.334 3.963 0.105 - 3TET C51 96 4.303 3.871 0.207 - 3TET C52 97 4.313 3.915 0.343 - 3TET C53 98 4.359 4.036 0.376 - 3TET O6 99 4.370 4.070 0.507 - 3TET C54 100 4.374 4.205 0.543 - 3TET C55 101 4.392 4.126 0.278 - 3TET C56 102 4.378 4.093 0.140 - 3TET C57 103 4.243 3.738 0.179 - 3TET C58 104 4.314 3.645 0.101 - 3TET C59 105 4.259 3.517 0.072 - 3TET C60 106 4.134 3.482 0.126 - 3TET C61 107 4.064 3.579 0.204 - 3TET C62 108 4.120 3.706 0.232 - 3TET C63 109 3.934 3.530 0.262 - 3TET N3 110 3.833 3.610 0.192 - 3TET C64 111 3.914 3.545 0.413 - 3TET C65 112 4.438 3.949 -0.129 - 3TET C66 113 4.426 3.916 -0.261 - 3TET H39 114 4.102 3.823 -0.274 - 3TET H40 115 4.125 3.868 -0.026 - 3TET H41 116 4.283 3.859 0.431 - 3TET H42 117 4.470 4.253 0.519 - 3TET H43 118 4.367 4.215 0.651 - 3TET H44 119 4.295 4.258 0.489 - 3TET H45 120 4.430 4.224 0.301 - 3TET H46 121 4.398 4.165 0.062 - 3TET H47 122 4.415 3.660 0.066 - 3TET H48 123 4.310 3.445 0.008 - 3TET H49 124 4.094 3.382 0.114 - 3TET H50 125 4.063 3.775 0.296 - 3TET H51 126 3.921 3.425 0.236 - 3TET H52 127 3.819 3.708 0.218 - 3TET H53 128 3.825 3.487 0.438 - 3TET H54 129 3.899 3.651 0.438 - 3TET H55 130 4.002 3.510 0.468 - 3TET H56 131 4.527 3.997 -0.089 - 3TET H57 132 4.519 3.904 -0.318 - 4TET C67 133 3.747 3.570 0.088 - 4TET O7 134 3.732 3.454 0.063 - 4TET C68 135 3.673 3.666 0.003 - 4TET C69 136 3.735 3.795 -0.009 - 4TET C70 137 3.677 3.893 -0.094 - 4TET C71 138 3.556 3.868 -0.159 - 4TET C72 139 3.498 3.965 -0.248 - 4TET C73 140 3.474 4.100 -0.221 - 4TET C74 141 3.416 4.177 -0.320 - 4TET C75 142 3.364 4.116 -0.434 - 4TET O8 143 3.292 4.184 -0.529 - 4TET C76 144 3.162 4.224 -0.484 - 4TET C77 145 3.376 3.982 -0.455 - 4TET C78 146 3.457 3.910 -0.370 - 4TET C79 147 3.510 4.163 -0.097 - 4TET C80 148 3.568 4.295 -0.100 - 4TET C81 149 3.608 4.350 0.022 - 4TET C82 150 3.595 4.288 0.143 - 4TET C83 151 3.527 4.167 0.152 - 4TET C84 152 3.490 4.103 0.028 - 4TET C85 153 3.511 4.092 0.282 - 4TET N4 154 3.596 3.975 0.283 - 4TET C86 155 3.367 4.069 0.318 - 4TET C87 156 3.501 3.734 -0.146 - 4TET C88 157 3.564 3.632 -0.067 - 4TET H58 158 3.829 3.819 0.040 - 4TET H59 159 3.733 3.987 -0.100 - 4TET H60 160 3.403 4.285 -0.313 - 4TET H61 161 3.107 4.254 -0.573 - 4TET H62 162 3.165 4.308 -0.413 - 4TET H63 163 3.110 4.142 -0.435 - 4TET H64 164 3.334 3.937 -0.545 - 4TET H65 165 3.474 3.806 -0.398 - 4TET H66 166 3.580 4.348 -0.195 - 4TET H67 167 3.659 4.446 0.022 - 4TET H68 168 3.632 4.339 0.231 - 4TET H69 169 3.440 4.006 0.024 - 4TET H70 170 3.547 4.156 0.363 - 4TET H71 171 3.584 3.903 0.211 - 4TET H72 172 3.313 4.164 0.324 - 4TET H73 173 3.359 4.020 0.415 - 4TET H74 174 3.323 3.994 0.251 - 4TET H75 175 3.415 3.703 -0.205 - 4TET H76 176 3.520 3.533 -0.058 - 5CAP C89 177 3.707 3.149 0.780 - 5CAP O9 178 3.786 3.115 0.661 - 5CAP H77 179 3.759 3.118 0.871 - 5CAP H78 180 3.614 3.092 0.781 - 5CAP H79 181 3.686 3.255 0.792 - 6CAP C90 182 3.996 4.013 0.481 - 6CAP C91 183 3.917 4.111 0.407 - 6CAP C92 184 3.999 4.123 0.273 - 6CAP C93 185 3.919 4.242 0.488 - 6CAP O10 186 3.780 4.077 0.393 - 6CAP C94 187 3.729 3.970 0.320 - 6CAP O11 188 3.791 3.874 0.282 - 6CAP H80 189 4.021 3.926 0.421 - 6CAP H81 190 3.933 3.984 0.565 - 6CAP H82 191 4.091 4.052 0.518 - 6CAP H83 192 3.950 4.197 0.210 - 6CAP H84 193 3.998 4.026 0.224 - 6CAP H85 194 4.105 4.144 0.289 - 6CAP H86 195 4.022 4.255 0.526 - 6CAP H87 196 3.892 4.327 0.424 - 6CAP H88 197 3.848 4.229 0.570 - 4.33254 4.33254 4.33254 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244000.0 - 197 - 1TET C1 1 3.706 2.841 0.522 - 1TET O1 2 3.665 2.874 0.630 - 1TET C2 3 3.840 2.888 0.484 - 1TET C3 4 3.906 2.826 0.379 - 1TET C4 5 4.029 2.872 0.330 - 1TET C5 6 4.090 2.986 0.389 - 1TET C6 7 4.213 3.037 0.324 - 1TET C7 8 4.218 3.065 0.186 - 1TET C8 9 4.333 3.124 0.127 - 1TET C9 10 4.445 3.148 0.201 - 1TET O2 11 4.559 3.183 0.131 - 1TET C10 12 4.673 3.239 0.191 - 1TET C11 13 4.440 3.119 0.339 - 1TET C12 14 4.323 3.066 0.399 - 1TET C13 15 4.101 3.038 0.096 - 1TET C14 16 4.112 2.958 -0.018 - 1TET C15 17 4.003 2.929 -0.102 - 1TET C16 18 3.876 2.986 -0.074 - 1TET C17 19 3.857 3.064 0.046 - 1TET C18 20 3.973 3.094 0.121 - 1TET C19 21 3.714 3.119 0.078 - 1TET N1 22 3.681 3.221 -0.013 - 1TET C20 23 3.705 3.164 0.224 - 1TET C21 24 4.029 3.042 0.505 - 1TET C22 25 3.901 2.993 0.554 - 1TET H1 26 3.871 2.739 0.325 - 1TET H2 27 4.075 2.813 0.252 - 1TET H3 28 4.344 3.144 0.021 - 1TET H4 29 4.722 3.158 0.246 - 1TET H5 30 4.647 3.319 0.261 - 1TET H6 31 4.740 3.288 0.119 - 1TET H7 32 4.528 3.145 0.398 - 1TET H8 33 4.332 3.037 0.504 - 1TET H9 34 4.209 2.919 -0.044 - 1TET H10 35 4.010 2.865 -0.190 - 1TET H11 36 3.789 2.951 -0.128 - 1TET H12 37 3.966 3.161 0.204 - 1TET H13 38 3.642 3.038 0.071 - 1TET H14 39 3.735 3.308 -0.009 - 1TET H15 40 3.600 3.178 0.254 - 1TET H16 41 3.766 3.253 0.242 - 1TET H17 42 3.736 3.077 0.281 - 1TET H18 43 4.073 3.132 0.549 - 1TET H19 44 3.852 3.035 0.642 - 2TET C23 45 3.598 3.206 -0.120 - 2TET O3 46 3.543 3.095 -0.137 - 2TET C24 47 3.598 3.297 -0.236 - 2TET C25 48 3.681 3.405 -0.244 - 2TET C26 49 3.670 3.489 -0.355 - 2TET C27 50 3.565 3.472 -0.450 - 2TET C28 51 3.564 3.560 -0.573 - 2TET C29 52 3.673 3.574 -0.656 - 2TET C30 53 3.661 3.651 -0.774 - 2TET C31 54 3.533 3.708 -0.808 - 2TET O4 55 3.522 3.773 -0.924 - 2TET C32 56 3.436 3.706 -1.019 - 2TET C33 57 3.427 3.697 -0.718 - 2TET C34 58 3.440 3.621 -0.606 - 2TET C35 59 3.804 3.530 -0.638 - 2TET C36 60 3.825 3.395 -0.613 - 2TET C37 61 3.958 3.343 -0.602 - 2TET C38 62 4.070 3.419 -0.619 - 2TET C39 63 4.054 3.558 -0.635 - 2TET C40 64 3.920 3.612 -0.636 - 2TET C41 65 4.179 3.648 -0.652 - 2TET N2 66 4.221 3.672 -0.511 - 2TET C42 67 4.161 3.782 -0.720 - 2TET C43 68 3.474 3.370 -0.434 - 2TET C44 69 3.497 3.287 -0.327 - 2TET H20 70 3.759 3.418 -0.169 - 2TET H21 71 3.746 3.565 -0.368 - 2TET H22 72 3.742 3.669 -0.843 - 2TET H23 73 3.488 3.617 -1.054 - 2TET H24 74 3.412 3.774 -1.100 - 2TET H25 75 3.340 3.666 -0.982 - 2TET H26 76 3.331 3.743 -0.740 - 2TET H27 77 3.348 3.607 -0.550 - 2TET H28 78 3.739 3.329 -0.604 - 2TET H29 79 3.956 3.235 -0.595 - 2TET H30 80 4.166 3.374 -0.605 - 2TET H31 81 3.913 3.719 -0.651 - 2TET H32 82 4.247 3.597 -0.720 - 2TET H33 83 4.155 3.652 -0.435 - 2TET H34 84 4.261 3.823 -0.739 - 2TET H35 85 4.102 3.850 -0.658 - 2TET H36 86 4.112 3.770 -0.817 - 2TET H37 87 3.389 3.359 -0.503 - 2TET H38 88 3.423 3.206 -0.324 - 3TET C45 89 4.343 3.728 -0.470 - 3TET O5 90 4.435 3.749 -0.549 - 3TET C46 91 4.357 3.788 -0.330 - 3TET C47 92 4.248 3.800 -0.242 - 3TET C48 93 4.266 3.851 -0.111 - 3TET C49 94 4.389 3.896 -0.062 - 3TET C50 95 4.416 3.936 0.078 - 3TET C51 96 4.369 3.859 0.194 - 3TET C52 97 4.380 3.927 0.319 - 3TET C53 98 4.434 4.057 0.335 - 3TET O6 99 4.436 4.099 0.465 - 3TET C54 100 4.424 4.242 0.485 - 3TET C55 101 4.465 4.125 0.218 - 3TET C56 102 4.463 4.067 0.094 - 3TET C57 103 4.309 3.723 0.182 - 3TET C58 104 4.379 3.616 0.125 - 3TET C59 105 4.335 3.487 0.127 - 3TET C60 106 4.209 3.457 0.178 - 3TET C61 107 4.131 3.556 0.229 - 3TET C62 108 4.185 3.686 0.238 - 3TET C63 109 3.991 3.517 0.286 - 3TET N3 110 3.893 3.615 0.233 - 3TET C64 111 3.993 3.529 0.437 - 3TET C65 112 4.496 3.878 -0.145 - 3TET C66 113 4.478 3.827 -0.278 - 3TET H39 114 4.152 3.767 -0.279 - 3TET H40 115 4.178 3.847 -0.048 - 3TET H41 116 4.357 3.868 0.407 - 3TET H42 117 4.329 4.284 0.453 - 3TET H43 118 4.502 4.284 0.422 - 3TET H44 119 4.451 4.267 0.588 - 3TET H45 120 4.490 4.230 0.227 - 3TET H46 121 4.477 4.133 0.009 - 3TET H47 122 4.472 3.646 0.078 - 3TET H48 123 4.396 3.405 0.087 - 3TET H49 124 4.168 3.357 0.175 - 3TET H50 125 4.133 3.774 0.275 - 3TET H51 126 3.966 3.413 0.264 - 3TET H52 127 3.904 3.712 0.261 - 3TET H53 128 4.032 3.626 0.470 - 3TET H54 129 4.052 3.449 0.483 - 3TET H55 130 3.890 3.516 0.473 - 3TET H56 131 4.596 3.909 -0.116 - 3TET H57 132 4.568 3.813 -0.338 - 4TET C67 133 3.830 3.590 0.108 - 4TET O7 134 3.827 3.474 0.066 - 4TET C68 135 3.741 3.682 0.038 - 4TET C69 136 3.787 3.807 -0.004 - 4TET C70 137 3.710 3.888 -0.085 - 4TET C71 138 3.581 3.848 -0.125 - 4TET C72 139 3.498 3.928 -0.217 - 4TET C73 140 3.455 4.064 -0.186 - 4TET C74 141 3.370 4.125 -0.279 - 4TET C75 142 3.316 4.055 -0.390 - 4TET O8 143 3.228 4.129 -0.462 - 4TET C76 144 3.116 4.055 -0.514 - 4TET C77 145 3.359 3.925 -0.420 - 4TET C78 146 3.450 3.865 -0.333 - 4TET C79 147 3.498 4.132 -0.061 - 4TET C80 148 3.541 4.262 -0.068 - 4TET C81 149 3.597 4.334 0.041 - 4TET C82 150 3.622 4.268 0.166 - 4TET C83 151 3.557 4.144 0.181 - 4TET C84 152 3.503 4.078 0.070 - 4TET C85 153 3.552 4.087 0.320 - 4TET N4 154 3.642 3.972 0.321 - 4TET C86 155 3.413 4.025 0.353 - 4TET C87 156 3.530 3.730 -0.082 - 4TET C88 157 3.611 3.642 -0.002 - 4TET H58 158 3.887 3.842 0.022 - 4TET H59 159 3.750 3.985 -0.115 - 4TET H60 160 3.337 4.226 -0.258 - 4TET H61 161 3.085 3.977 -0.442 - 4TET H62 162 3.139 4.007 -0.609 - 4TET H63 163 3.031 4.121 -0.530 - 4TET H64 164 3.321 3.869 -0.505 - 4TET H65 165 3.473 3.761 -0.353 - 4TET H66 166 3.545 4.312 -0.164 - 4TET H67 167 3.631 4.438 0.030 - 4TET H68 168 3.656 4.329 0.248 - 4TET H69 169 3.466 3.977 0.088 - 4TET H70 170 3.580 4.151 0.404 - 4TET H71 171 3.605 3.880 0.296 - 4TET H72 172 3.336 4.102 0.351 - 4TET H73 173 3.420 3.993 0.457 - 4TET H74 174 3.389 3.939 0.290 - 4TET H75 175 3.431 3.698 -0.116 - 4TET H76 176 3.570 3.548 0.033 - 5CAP C89 177 3.520 2.694 0.490 - 5CAP O9 178 3.648 2.747 0.444 - 5CAP H77 179 3.520 2.660 0.593 - 5CAP H78 180 3.481 2.615 0.425 - 5CAP H79 181 3.446 2.777 0.491 - 6CAP C90 182 4.040 4.058 0.485 - 6CAP C91 183 3.973 4.129 0.365 - 6CAP C92 184 4.030 4.093 0.228 - 6CAP C93 185 3.985 4.283 0.378 - 6CAP O10 186 3.831 4.107 0.371 - 6CAP C94 187 3.777 3.986 0.336 - 6CAP O11 188 3.837 3.878 0.324 - 6CAP H80 189 4.142 4.093 0.497 - 6CAP H81 190 4.039 3.949 0.481 - 6CAP H82 191 3.986 4.089 0.575 - 6CAP H83 192 4.036 3.985 0.231 - 6CAP H84 193 4.127 4.135 0.202 - 6CAP H85 194 3.964 4.132 0.149 - 6CAP H86 195 4.090 4.308 0.390 - 6CAP H87 196 3.945 4.339 0.292 - 6CAP H88 197 3.927 4.312 0.466 - 4.32677 4.32677 4.32677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252000.0 - 197 - 1TET C1 1 3.979 2.977 0.781 - 1TET O1 2 4.058 2.936 0.864 - 1TET C2 3 4.036 2.995 0.641 - 1TET C3 4 3.964 3.062 0.541 - 1TET C4 5 4.018 3.093 0.414 - 1TET C5 6 4.154 3.043 0.385 - 1TET C6 7 4.212 3.062 0.245 - 1TET C7 8 4.137 3.045 0.128 - 1TET C8 9 4.186 3.085 0.003 - 1TET C9 10 4.313 3.147 -0.008 - 1TET O2 11 4.349 3.176 -0.138 - 1TET C10 12 4.482 3.211 -0.158 - 1TET C11 13 4.393 3.155 0.108 - 1TET C12 14 4.340 3.118 0.234 - 1TET C13 15 4.004 2.978 0.136 - 1TET C14 16 3.987 2.843 0.169 - 1TET C15 17 3.853 2.787 0.177 - 1TET C16 18 3.738 2.866 0.152 - 1TET C17 19 3.755 2.992 0.106 - 1TET C18 20 3.887 3.050 0.105 - 1TET C19 21 3.631 3.078 0.082 - 1TET N1 22 3.640 3.173 -0.030 - 1TET C20 23 3.595 3.157 0.204 - 1TET C21 24 4.228 2.976 0.485 - 1TET C22 25 4.168 2.954 0.607 - 1TET H1 26 3.860 3.087 0.563 - 1TET H2 27 3.957 3.152 0.349 - 1TET H3 28 4.123 3.073 -0.084 - 1TET H4 29 4.497 3.244 -0.261 - 1TET H5 30 4.549 3.127 -0.139 - 1TET H6 31 4.509 3.286 -0.083 - 1TET H7 32 4.494 3.193 0.118 - 1TET H8 33 4.395 3.144 0.325 - 1TET H9 34 4.071 2.777 0.187 - 1TET H10 35 3.844 2.682 0.205 - 1TET H11 36 3.641 2.821 0.171 - 1TET H12 37 3.889 3.150 0.064 - 1TET H13 38 3.547 3.011 0.063 - 1TET H14 39 3.693 3.258 -0.013 - 1TET H15 40 3.683 3.214 0.237 - 1TET H16 41 3.571 3.091 0.288 - 1TET H17 42 3.514 3.226 0.182 - 1TET H18 43 4.327 2.944 0.451 - 1TET H19 44 4.232 2.911 0.682 - 2TET C23 45 3.599 3.136 -0.155 - 2TET O3 46 3.535 3.033 -0.162 - 2TET C24 47 3.617 3.222 -0.272 - 2TET C25 48 3.689 3.340 -0.268 - 2TET C26 49 3.706 3.420 -0.382 - 2TET C27 50 3.635 3.386 -0.499 - 2TET C28 51 3.629 3.477 -0.615 - 2TET C29 52 3.745 3.532 -0.680 - 2TET C30 53 3.725 3.634 -0.779 - 2TET C31 54 3.603 3.684 -0.819 - 2TET O4 55 3.604 3.793 -0.911 - 2TET C32 56 3.489 3.874 -0.925 - 2TET C33 57 3.494 3.627 -0.761 - 2TET C34 58 3.503 3.528 -0.655 - 2TET C35 59 3.882 3.491 -0.646 - 2TET C36 60 3.919 3.359 -0.606 - 2TET C37 61 4.051 3.328 -0.588 - 2TET C38 62 4.150 3.425 -0.608 - 2TET C39 63 4.119 3.557 -0.637 - 2TET C40 64 3.985 3.588 -0.653 - 2TET C41 65 4.228 3.659 -0.639 - 2TET N2 66 4.220 3.719 -0.505 - 2TET C42 67 4.211 3.761 -0.752 - 2TET C43 68 3.569 3.262 -0.502 - 2TET C44 69 3.561 3.180 -0.393 - 2TET H20 70 3.737 3.368 -0.175 - 2TET H21 71 3.760 3.513 -0.374 - 2TET H22 72 3.808 3.681 -0.831 - 2TET H23 73 3.446 3.913 -0.832 - 2TET H24 74 3.419 3.805 -0.972 - 2TET H25 75 3.508 3.955 -0.996 - 2TET H26 76 3.391 3.654 -0.783 - 2TET H27 77 3.415 3.487 -0.607 - 2TET H28 78 3.848 3.279 -0.592 - 2TET H29 79 4.084 3.227 -0.570 - 2TET H30 80 4.255 3.402 -0.588 - 2TET H31 81 3.957 3.690 -0.680 - 2TET H32 82 4.324 3.609 -0.660 - 2TET H33 83 4.154 3.681 -0.437 - 2TET H34 84 4.297 3.829 -0.756 - 2TET H35 85 4.123 3.826 -0.741 - 2TET H36 86 4.210 3.702 -0.844 - 2TET H37 87 3.515 3.214 -0.583 - 2TET H38 88 3.503 3.089 -0.395 - 3TET C45 89 4.326 3.790 -0.455 - 3TET O5 90 4.424 3.807 -0.519 - 3TET C46 91 4.325 3.839 -0.312 - 3TET C47 92 4.212 3.835 -0.229 - 3TET C48 93 4.212 3.887 -0.096 - 3TET C49 94 4.330 3.930 -0.040 - 3TET C50 95 4.338 3.967 0.105 - 3TET C51 96 4.303 3.879 0.212 - 3TET C52 97 4.317 3.912 0.348 - 3TET C53 98 4.382 4.034 0.375 - 3TET O6 99 4.392 4.065 0.511 - 3TET C54 100 4.472 4.179 0.547 - 3TET C55 101 4.419 4.122 0.269 - 3TET C56 102 4.397 4.091 0.142 - 3TET C57 103 4.262 3.744 0.192 - 3TET C58 104 4.353 3.652 0.130 - 3TET C59 105 4.327 3.516 0.116 - 3TET C60 106 4.204 3.466 0.159 - 3TET C61 107 4.106 3.552 0.221 - 3TET C62 108 4.143 3.688 0.239 - 3TET C63 109 3.963 3.502 0.250 - 3TET N3 110 3.867 3.586 0.176 - 3TET C64 111 3.936 3.508 0.399 - 3TET C65 112 4.447 3.945 -0.119 - 3TET C66 113 4.439 3.903 -0.255 - 3TET H39 114 4.119 3.790 -0.263 - 3TET H40 115 4.125 3.884 -0.032 - 3TET H41 116 4.303 3.844 0.431 - 3TET H42 117 4.577 4.165 0.522 - 3TET H43 118 4.466 4.190 0.655 - 3TET H44 119 4.432 4.270 0.500 - 3TET H45 120 4.468 4.212 0.303 - 3TET H46 121 4.427 4.158 0.061 - 3TET H47 122 4.451 3.687 0.096 - 3TET H48 123 4.404 3.456 0.069 - 3TET H49 124 4.185 3.360 0.155 - 3TET H50 125 4.070 3.756 0.279 - 3TET H51 126 3.952 3.398 0.215 - 3TET H52 127 3.847 3.679 0.212 - 3TET H53 128 3.947 3.609 0.441 - 3TET H54 129 4.006 3.440 0.447 - 3TET H55 130 3.835 3.471 0.417 - 3TET H56 131 4.531 3.998 -0.074 - 3TET H57 132 4.537 3.919 -0.302 - 4TET C67 133 3.784 3.545 0.078 - 4TET O7 134 3.773 3.425 0.053 - 4TET C68 135 3.717 3.646 -0.004 - 4TET C69 136 3.760 3.775 -0.030 - 4TET C70 137 3.681 3.864 -0.110 - 4TET C71 138 3.556 3.828 -0.161 - 4TET C72 139 3.474 3.914 -0.245 - 4TET C73 140 3.445 4.049 -0.226 - 4TET C74 141 3.356 4.120 -0.315 - 4TET C75 142 3.309 4.060 -0.433 - 4TET O8 143 3.234 4.140 -0.520 - 4TET C76 144 3.194 4.095 -0.650 - 4TET C77 145 3.348 3.927 -0.464 - 4TET C78 146 3.429 3.855 -0.370 - 4TET C79 147 3.481 4.117 -0.099 - 4TET C80 148 3.531 4.246 -0.111 - 4TET C81 149 3.582 4.310 0.006 - 4TET C82 150 3.576 4.251 0.129 - 4TET C83 151 3.527 4.120 0.145 - 4TET C84 152 3.477 4.058 0.030 - 4TET C85 153 3.527 4.049 0.277 - 4TET N4 154 3.624 3.945 0.276 - 4TET C86 155 3.388 4.000 0.306 - 4TET C87 156 3.513 3.699 -0.133 - 4TET C88 157 3.590 3.610 -0.053 - 4TET H58 158 3.852 3.812 0.014 - 4TET H59 159 3.711 3.966 -0.130 - 4TET H60 160 3.341 4.228 -0.309 - 4TET H61 161 3.126 4.008 -0.646 - 4TET H62 162 3.280 4.063 -0.711 - 4TET H63 163 3.146 4.175 -0.706 - 4TET H64 164 3.311 3.881 -0.555 - 4TET H65 165 3.462 3.757 -0.402 - 4TET H66 166 3.537 4.298 -0.205 - 4TET H67 167 3.622 4.410 -0.002 - 4TET H68 168 3.604 4.310 0.215 - 4TET H69 169 3.443 3.955 0.027 - 4TET H70 170 3.550 4.120 0.358 - 4TET H71 171 3.606 3.861 0.221 - 4TET H72 172 3.380 3.968 0.410 - 4TET H73 173 3.366 3.914 0.242 - 4TET H74 174 3.320 4.084 0.297 - 4TET H75 175 3.419 3.668 -0.177 - 4TET H76 176 3.534 3.520 -0.033 - 5CAP C89 177 3.822 3.007 0.942 - 5CAP O9 178 3.850 3.008 0.806 - 5CAP H77 179 3.716 2.983 0.955 - 5CAP H78 180 3.849 3.099 0.995 - 5CAP H79 181 3.871 2.922 0.991 - 6CAP C90 182 3.999 4.102 0.252 - 6CAP C91 183 3.930 4.107 0.388 - 6CAP C92 184 3.918 4.254 0.439 - 6CAP C93 185 4.009 4.034 0.492 - 6CAP O10 186 3.793 4.058 0.383 - 6CAP C94 187 3.757 3.957 0.300 - 6CAP O11 188 3.823 3.861 0.272 - 6CAP H80 189 4.098 4.148 0.262 - 6CAP H81 190 3.940 4.151 0.173 - 6CAP H82 191 4.017 4.001 0.217 - 6CAP H83 192 3.850 4.313 0.377 - 6CAP H84 193 4.008 4.313 0.454 - 6CAP H85 194 3.875 4.247 0.540 - 6CAP H86 195 4.095 4.096 0.521 - 6CAP H87 196 3.951 4.009 0.581 - 6CAP H88 197 4.045 3.937 0.455 - 4.33371 4.33371 4.33371 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254000.0 - 197 - 1TET C1 1 3.703 2.816 0.651 - 1TET O1 2 3.729 2.870 0.755 - 1TET C2 3 3.808 2.788 0.543 - 1TET C3 4 3.936 2.844 0.550 - 1TET C4 5 4.031 2.816 0.451 - 1TET C5 6 3.997 2.732 0.344 - 1TET C6 7 4.095 2.693 0.240 - 1TET C7 8 4.161 2.784 0.154 - 1TET C8 9 4.260 2.730 0.065 - 1TET C9 10 4.300 2.594 0.071 - 1TET O2 11 4.401 2.559 -0.012 - 1TET C10 12 4.378 2.433 -0.077 - 1TET C11 13 4.229 2.515 0.157 - 1TET C12 14 4.125 2.558 0.237 - 1TET C13 15 4.126 2.929 0.157 - 1TET C14 16 4.230 3.024 0.170 - 1TET C15 17 4.202 3.162 0.190 - 1TET C16 18 4.072 3.206 0.189 - 1TET C17 19 3.968 3.117 0.175 - 1TET C18 20 3.998 2.977 0.157 - 1TET C19 21 3.822 3.162 0.176 - 1TET N1 22 3.795 3.243 0.057 - 1TET C20 23 3.788 3.242 0.297 - 1TET C21 24 3.873 2.672 0.338 - 1TET C22 25 3.780 2.701 0.437 - 1TET H1 26 3.953 2.914 0.631 - 1TET H2 27 4.127 2.865 0.457 - 1TET H3 28 4.308 2.794 -0.007 - 1TET H4 29 4.378 2.350 -0.007 - 1TET H5 30 4.464 2.423 -0.145 - 1TET H6 31 4.288 2.438 -0.139 - 1TET H7 32 4.251 2.409 0.148 - 1TET H8 33 4.083 2.487 0.307 - 1TET H9 34 4.333 2.992 0.164 - 1TET H10 35 4.285 3.233 0.189 - 1TET H11 36 4.053 3.312 0.203 - 1TET H12 37 3.913 2.909 0.153 - 1TET H13 38 3.750 3.079 0.177 - 1TET H14 39 3.835 3.336 0.050 - 1TET H15 40 3.682 3.266 0.300 - 1TET H16 41 3.844 3.336 0.297 - 1TET H17 42 3.816 3.190 0.390 - 1TET H18 43 3.842 2.600 0.263 - 1TET H19 44 3.678 2.665 0.433 - 2TET C23 45 3.740 3.182 -0.056 - 2TET O3 46 3.701 3.065 -0.046 - 2TET C24 47 3.701 3.256 -0.182 - 2TET C25 48 3.754 3.385 -0.206 - 2TET C26 49 3.722 3.461 -0.317 - 2TET C27 50 3.638 3.409 -0.414 - 2TET C28 51 3.596 3.480 -0.530 - 2TET C29 52 3.685 3.536 -0.618 - 2TET C30 53 3.634 3.611 -0.724 - 2TET C31 54 3.500 3.628 -0.758 - 2TET O4 55 3.446 3.706 -0.859 - 2TET C32 56 3.532 3.787 -0.950 - 2TET C33 57 3.409 3.571 -0.667 - 2TET C34 58 3.459 3.496 -0.558 - 2TET C35 59 3.834 3.513 -0.620 - 2TET C36 60 3.893 3.390 -0.593 - 2TET C37 61 4.035 3.378 -0.596 - 2TET C38 62 4.116 3.496 -0.623 - 2TET C39 63 4.056 3.620 -0.640 - 2TET C40 64 3.917 3.624 -0.641 - 2TET C41 65 4.147 3.732 -0.661 - 2TET N2 66 4.172 3.800 -0.535 - 2TET C42 67 4.088 3.837 -0.754 - 2TET C43 68 3.587 3.280 -0.393 - 2TET C44 69 3.619 3.203 -0.279 - 2TET H20 70 3.826 3.426 -0.135 - 2TET H21 71 3.767 3.558 -0.332 - 2TET H22 72 3.703 3.651 -0.797 - 2TET H23 73 3.588 3.860 -0.891 - 2TET H24 74 3.475 3.848 -1.020 - 2TET H25 75 3.600 3.724 -1.007 - 2TET H26 76 3.302 3.573 -0.688 - 2TET H27 77 3.386 3.442 -0.497 - 2TET H28 78 3.827 3.309 -0.566 - 2TET H29 79 4.084 3.282 -0.581 - 2TET H30 80 4.223 3.483 -0.637 - 2TET H31 81 3.879 3.725 -0.653 - 2TET H32 82 4.238 3.694 -0.707 - 2TET H33 83 4.093 3.805 -0.470 - 2TET H34 84 4.168 3.910 -0.771 - 2TET H35 85 4.003 3.892 -0.713 - 2TET H36 86 4.063 3.791 -0.850 - 2TET H37 87 3.514 3.243 -0.464 - 2TET H38 88 3.586 3.101 -0.263 - 3TET C45 89 4.281 3.882 -0.512 - 3TET O5 90 4.361 3.900 -0.609 - 3TET C46 91 4.300 3.950 -0.384 - 3TET C47 92 4.207 3.940 -0.279 - 3TET C48 93 4.228 4.005 -0.157 - 3TET C49 94 4.336 4.092 -0.138 - 3TET C50 95 4.346 4.160 -0.011 - 3TET C51 96 4.336 4.094 0.114 - 3TET C52 97 4.329 4.177 0.231 - 3TET C53 98 4.341 4.311 0.217 - 3TET O6 99 4.335 4.384 0.335 - 3TET C54 100 4.328 4.524 0.332 - 3TET C55 101 4.352 4.369 0.094 - 3TET C56 102 4.360 4.296 -0.020 - 3TET C57 103 4.340 3.948 0.132 - 3TET C58 104 4.449 3.883 0.065 - 3TET C59 105 4.448 3.744 0.069 - 3TET C60 106 4.337 3.678 0.125 - 3TET C61 107 4.234 3.743 0.193 - 3TET C62 108 4.237 3.881 0.192 - 3TET C63 109 4.116 3.666 0.258 - 3TET N3 110 4.003 3.718 0.189 - 3TET C64 111 4.102 3.691 0.410 - 3TET C65 112 4.429 4.101 -0.236 - 3TET C66 113 4.416 4.027 -0.355 - 3TET H39 114 4.111 3.890 -0.286 - 3TET H40 115 4.150 4.000 -0.082 - 3TET H41 116 4.319 4.137 0.331 - 3TET H42 117 4.229 4.554 0.295 - 3TET H43 118 4.408 4.573 0.276 - 3TET H44 119 4.337 4.555 0.436 - 3TET H45 120 4.360 4.476 0.079 - 3TET H46 121 4.375 4.346 -0.115 - 3TET H47 122 4.533 3.937 0.023 - 3TET H48 123 4.526 3.683 0.024 - 3TET H49 124 4.332 3.569 0.130 - 3TET H50 125 4.154 3.937 0.234 - 3TET H51 126 4.140 3.562 0.236 - 3TET H52 127 3.977 3.815 0.206 - 3TET H53 128 4.203 3.692 0.451 - 3TET H54 129 4.042 3.610 0.453 - 3TET H55 130 4.049 3.781 0.438 - 3TET H56 131 4.510 4.172 -0.225 - 3TET H57 132 4.497 4.031 -0.428 - 4TET C67 133 3.915 3.637 0.114 - 4TET O7 134 3.916 3.515 0.122 - 4TET C68 135 3.812 3.706 0.029 - 4TET C69 136 3.690 3.641 -0.007 - 4TET C70 137 3.599 3.701 -0.098 - 4TET C71 138 3.628 3.824 -0.158 - 4TET C72 139 3.528 3.885 -0.246 - 4TET C73 140 3.472 4.012 -0.222 - 4TET C74 141 3.389 4.068 -0.320 - 4TET C75 142 3.362 4.004 -0.443 - 4TET O8 143 3.296 4.052 -0.556 - 4TET C76 144 3.238 4.182 -0.537 - 4TET C77 145 3.420 3.877 -0.469 - 4TET C78 146 3.500 3.815 -0.371 - 4TET C79 147 3.496 4.084 -0.093 - 4TET C80 148 3.539 4.216 -0.096 - 4TET C81 149 3.574 4.277 0.020 - 4TET C82 150 3.568 4.216 0.144 - 4TET C83 151 3.522 4.080 0.150 - 4TET C84 152 3.481 4.014 0.031 - 4TET C85 153 3.524 4.004 0.282 - 4TET N4 154 3.649 3.935 0.285 - 4TET C86 155 3.409 3.903 0.294 - 4TET C87 156 3.752 3.884 -0.132 - 4TET C88 157 3.842 3.828 -0.044 - 4TET H58 158 3.677 3.548 0.047 - 4TET H59 159 3.509 3.647 -0.126 - 4TET H60 160 3.351 4.167 -0.297 - 4TET H61 161 3.318 4.256 -0.527 - 4TET H62 162 3.172 4.181 -0.449 - 4TET H63 163 3.182 4.214 -0.625 - 4TET H64 164 3.413 3.821 -0.562 - 4TET H65 165 3.561 3.730 -0.401 - 4TET H66 166 3.555 4.258 -0.195 - 4TET H67 167 3.598 4.384 0.021 - 4TET H68 168 3.601 4.269 0.232 - 4TET H69 169 3.444 3.911 0.035 - 4TET H70 170 3.525 4.081 0.360 - 4TET H71 171 3.659 3.876 0.202 - 4TET H72 172 3.315 3.955 0.272 - 4TET H73 173 3.405 3.886 0.402 - 4TET H74 174 3.425 3.814 0.233 - 4TET H75 175 3.772 3.983 -0.171 - 4TET H76 176 3.935 3.880 -0.027 - 5CAP C89 177 3.467 2.800 0.714 - 5CAP O9 178 3.578 2.782 0.617 - 5CAP H77 179 3.380 2.737 0.694 - 5CAP H78 180 3.443 2.906 0.711 - 5CAP H79 181 3.498 2.775 0.816 - 6CAP C90 182 4.017 4.164 0.410 - 6CAP C91 183 3.882 4.134 0.482 - 6CAP C92 184 3.833 4.263 0.556 - 6CAP C93 185 3.892 4.023 0.591 - 6CAP O10 186 3.766 4.099 0.415 - 6CAP C94 187 3.763 3.995 0.328 - 6CAP O11 188 3.857 3.927 0.297 - 6CAP H80 189 4.098 4.198 0.475 - 6CAP H81 190 3.991 4.244 0.339 - 6CAP H82 191 4.059 4.076 0.360 - 6CAP H83 192 3.789 4.332 0.483 - 6CAP H84 193 3.920 4.311 0.600 - 6CAP H85 194 3.753 4.244 0.628 - 6CAP H86 195 3.791 3.997 0.626 - 6CAP H87 196 3.942 3.931 0.558 - 6CAP H88 197 3.950 4.059 0.677 - 4.33661 4.33661 4.33661 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256000.0 - 197 - 1TET C1 1 3.722 2.911 0.617 - 1TET O1 2 3.782 2.982 0.691 - 1TET C2 3 3.810 2.838 0.513 - 1TET C3 4 3.945 2.866 0.513 - 1TET C4 5 4.039 2.807 0.428 - 1TET C5 6 3.985 2.717 0.329 - 1TET C6 7 4.070 2.654 0.222 - 1TET C7 8 4.137 2.726 0.121 - 1TET C8 9 4.217 2.658 0.029 - 1TET C9 10 4.227 2.518 0.026 - 1TET O2 11 4.299 2.453 -0.066 - 1TET C10 12 4.225 2.412 -0.176 - 1TET C11 13 4.155 2.445 0.123 - 1TET C12 14 4.078 2.514 0.215 - 1TET C13 15 4.134 2.873 0.114 - 1TET C14 16 4.253 2.947 0.093 - 1TET C15 17 4.255 3.083 0.073 - 1TET C16 18 4.136 3.156 0.091 - 1TET C17 19 4.017 3.089 0.114 - 1TET C18 20 4.012 2.949 0.118 - 1TET C19 21 3.880 3.149 0.133 - 1TET N1 22 3.854 3.252 0.030 - 1TET C20 23 3.877 3.208 0.274 - 1TET C21 24 3.852 2.673 0.339 - 1TET C22 25 3.765 2.737 0.425 - 1TET H1 26 3.985 2.939 0.584 - 1TET H2 27 4.144 2.834 0.425 - 1TET H3 28 4.274 2.706 -0.050 - 1TET H4 29 4.224 2.491 -0.251 - 1TET H5 30 4.120 2.389 -0.158 - 1TET H6 31 4.269 2.320 -0.215 - 1TET H7 32 4.160 2.338 0.108 - 1TET H8 33 4.030 2.455 0.293 - 1TET H9 34 4.348 2.896 0.096 - 1TET H10 35 4.346 3.141 0.060 - 1TET H11 36 4.128 3.263 0.106 - 1TET H12 37 3.919 2.894 0.126 - 1TET H13 38 3.795 3.080 0.127 - 1TET H14 39 3.878 3.350 0.047 - 1TET H15 40 3.957 3.282 0.290 - 1TET H16 41 3.884 3.129 0.349 - 1TET H17 42 3.784 3.262 0.298 - 1TET H18 43 3.820 2.607 0.259 - 1TET H19 44 3.662 2.706 0.417 - 2TET C23 45 3.780 3.232 -0.088 - 2TET O3 46 3.729 3.121 -0.104 - 2TET C24 47 3.759 3.333 -0.189 - 2TET C25 48 3.830 3.454 -0.188 - 2TET C26 49 3.819 3.547 -0.293 - 2TET C27 50 3.713 3.529 -0.387 - 2TET C28 51 3.675 3.641 -0.489 - 2TET C29 52 3.773 3.701 -0.568 - 2TET C30 53 3.733 3.796 -0.670 - 2TET C31 54 3.600 3.829 -0.688 - 2TET O4 55 3.548 3.920 -0.784 - 2TET C32 56 3.638 3.995 -0.867 - 2TET C33 57 3.502 3.764 -0.609 - 2TET C34 58 3.545 3.676 -0.514 - 2TET C35 59 3.913 3.653 -0.574 - 2TET C36 60 3.946 3.517 -0.594 - 2TET C37 61 4.081 3.480 -0.620 - 2TET C38 62 4.181 3.581 -0.618 - 2TET C39 63 4.152 3.717 -0.605 - 2TET C40 64 4.014 3.752 -0.586 - 2TET C41 65 4.252 3.830 -0.627 - 2TET N2 66 4.263 3.892 -0.497 - 2TET C42 67 4.209 3.929 -0.736 - 2TET C43 68 3.637 3.416 -0.377 - 2TET C44 69 3.663 3.312 -0.286 - 2TET H20 70 3.907 3.474 -0.113 - 2TET H21 71 3.881 3.636 -0.293 - 2TET H22 72 3.815 3.843 -0.723 - 2TET H23 73 3.691 3.924 -0.931 - 2TET H24 74 3.716 4.051 -0.813 - 2TET H25 75 3.582 4.059 -0.936 - 2TET H26 76 3.397 3.778 -0.630 - 2TET H27 77 3.461 3.631 -0.462 - 2TET H28 78 3.867 3.444 -0.609 - 2TET H29 79 4.109 3.376 -0.633 - 2TET H30 80 4.284 3.551 -0.634 - 2TET H31 81 3.984 3.855 -0.572 - 2TET H32 82 4.349 3.788 -0.658 - 2TET H33 83 4.198 3.867 -0.423 - 2TET H34 84 4.116 3.979 -0.711 - 2TET H35 85 4.202 3.873 -0.830 - 2TET H36 86 4.281 4.010 -0.744 - 2TET H37 87 3.554 3.404 -0.447 - 2TET H38 88 3.592 3.230 -0.285 - 3TET C45 89 4.377 3.961 -0.459 - 3TET O5 90 4.461 3.997 -0.544 - 3TET C46 91 4.389 4.006 -0.318 - 3TET C47 92 4.288 3.985 -0.226 - 3TET C48 93 4.301 4.024 -0.097 - 3TET C49 94 4.417 4.080 -0.047 - 3TET C50 95 4.422 4.131 0.087 - 3TET C51 96 4.385 4.059 0.203 - 3TET C52 97 4.401 4.122 0.329 - 3TET C53 98 4.453 4.252 0.344 - 3TET O6 99 4.471 4.298 0.475 - 3TET C54 100 4.455 4.440 0.493 - 3TET C55 101 4.479 4.321 0.222 - 3TET C56 102 4.463 4.263 0.100 - 3TET C57 103 4.346 3.916 0.204 - 3TET C58 104 4.431 3.812 0.156 - 3TET C59 105 4.397 3.678 0.167 - 3TET C60 106 4.274 3.643 0.220 - 3TET C61 107 4.185 3.738 0.264 - 3TET C62 108 4.220 3.877 0.259 - 3TET C63 109 4.050 3.692 0.317 - 3TET N3 110 3.938 3.721 0.222 - 3TET C64 111 4.020 3.751 0.452 - 3TET C65 112 4.526 4.100 -0.135 - 3TET C66 113 4.504 4.073 -0.270 - 3TET H39 114 4.201 3.930 -0.259 - 3TET H40 115 4.219 3.991 -0.033 - 3TET H41 116 4.384 4.066 0.421 - 3TET H42 117 4.514 4.492 0.417 - 3TET H43 118 4.490 4.479 0.588 - 3TET H44 119 4.347 4.457 0.476 - 3TET H45 120 4.523 4.419 0.218 - 3TET H46 121 4.491 4.316 0.010 - 3TET H47 122 4.525 3.843 0.112 - 3TET H48 123 4.470 3.605 0.134 - 3TET H49 124 4.251 3.538 0.228 - 3TET H50 125 4.153 3.956 0.288 - 3TET H51 126 4.063 3.585 0.338 - 3TET H52 127 3.901 3.816 0.222 - 3TET H53 128 4.006 3.859 0.443 - 3TET H54 129 4.094 3.721 0.525 - 3TET H55 130 3.922 3.714 0.487 - 3TET H56 131 4.615 4.151 -0.099 - 3TET H57 132 4.587 4.082 -0.340 - 4TET C67 133 3.872 3.619 0.156 - 4TET O7 134 3.926 3.510 0.137 - 4TET C68 135 3.752 3.643 0.079 - 4TET C69 136 3.651 3.551 0.086 - 4TET C70 137 3.532 3.568 0.018 - 4TET C71 138 3.515 3.676 -0.074 - 4TET C72 139 3.392 3.686 -0.151 - 4TET C73 140 3.326 3.810 -0.178 - 4TET C74 141 3.205 3.808 -0.254 - 4TET C75 142 3.158 3.687 -0.307 - 4TET O8 143 3.045 3.693 -0.384 - 4TET C76 144 2.941 3.645 -0.306 - 4TET C77 145 3.223 3.567 -0.278 - 4TET C78 146 3.341 3.567 -0.207 - 4TET C79 147 3.364 3.944 -0.133 - 4TET C80 148 3.392 4.044 -0.228 - 4TET C81 149 3.442 4.169 -0.194 - 4TET C82 150 3.464 4.185 -0.056 - 4TET C83 151 3.440 4.093 0.042 - 4TET C84 152 3.389 3.969 0.003 - 4TET C85 153 3.474 4.111 0.194 - 4TET N4 154 3.587 4.028 0.237 - 4TET C86 155 3.357 4.070 0.284 - 4TET C87 156 3.619 3.766 -0.090 - 4TET C88 157 3.733 3.759 -0.008 - 4TET H58 158 3.669 3.460 0.145 - 4TET H59 159 3.452 3.497 0.019 - 4TET H60 160 3.147 3.898 -0.269 - 4TET H61 161 2.966 3.551 -0.257 - 4TET H62 162 2.851 3.628 -0.365 - 4TET H63 163 2.902 3.717 -0.233 - 4TET H64 164 3.180 3.479 -0.324 - 4TET H65 165 3.400 3.478 -0.191 - 4TET H66 166 3.370 4.032 -0.333 - 4TET H67 167 3.467 4.252 -0.259 - 4TET H68 168 3.519 4.271 -0.017 - 4TET H69 169 3.369 3.888 0.071 - 4TET H70 170 3.493 4.218 0.212 - 4TET H71 171 3.573 3.929 0.258 - 4TET H72 172 3.272 4.137 0.264 - 4TET H73 173 3.375 4.089 0.391 - 4TET H74 174 3.331 3.964 0.276 - 4TET H75 175 3.609 3.853 -0.155 - 4TET H76 176 3.810 3.835 -0.009 - 5CAP C89 177 3.525 2.913 0.744 - 5CAP O9 178 3.589 2.877 0.623 - 5CAP H77 179 3.419 2.931 0.727 - 5CAP H78 180 3.558 3.009 0.783 - 5CAP H79 181 3.546 2.837 0.821 - 6CAP C90 182 3.981 4.129 0.087 - 6CAP C91 183 3.898 4.212 0.190 - 6CAP C92 184 3.910 4.359 0.143 - 6CAP C93 185 3.951 4.211 0.330 - 6CAP O10 186 3.759 4.186 0.192 - 6CAP C94 187 3.721 4.060 0.229 - 6CAP O11 188 3.794 3.966 0.263 - 6CAP H80 189 3.944 4.142 -0.015 - 6CAP H81 190 3.978 4.022 0.105 - 6CAP H82 191 4.087 4.159 0.080 - 6CAP H83 192 3.847 4.419 0.210 - 6CAP H84 193 3.873 4.374 0.040 - 6CAP H85 194 4.013 4.394 0.150 - 6CAP H86 195 4.053 4.248 0.320 - 6CAP H87 196 3.895 4.275 0.399 - 6CAP H88 197 3.957 4.107 0.365 - 4.32097 4.32097 4.32097 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258000.0 - 197 - 1TET C1 1 4.379 2.872 0.734 - 1TET O1 2 4.309 2.942 0.810 - 1TET C2 3 4.311 2.819 0.614 - 1TET C3 4 4.375 2.733 0.523 - 1TET C4 5 4.302 2.678 0.409 - 1TET C5 6 4.174 2.709 0.392 - 1TET C6 7 4.100 2.656 0.278 - 1TET C7 8 4.013 2.729 0.187 - 1TET C8 9 3.938 2.654 0.092 - 1TET C9 10 3.942 2.520 0.092 - 1TET O2 11 3.868 2.441 -0.003 - 1TET C10 12 3.744 2.496 -0.054 - 1TET C11 13 4.023 2.448 0.179 - 1TET C12 14 4.103 2.516 0.272 - 1TET C13 15 4.002 2.878 0.177 - 1TET C14 16 4.110 2.959 0.201 - 1TET C15 17 4.105 3.098 0.189 - 1TET C16 18 3.983 3.158 0.156 - 1TET C17 19 3.865 3.079 0.136 - 1TET C18 20 3.877 2.939 0.144 - 1TET C19 21 3.734 3.147 0.100 - 1TET N1 22 3.734 3.231 -0.016 - 1TET C20 23 3.697 3.233 0.222 - 1TET C21 24 4.110 2.796 0.483 - 1TET C22 25 4.174 2.844 0.591 - 1TET H1 26 4.480 2.710 0.542 - 1TET H2 27 4.350 2.609 0.339 - 1TET H3 28 3.880 2.706 0.017 - 1TET H4 29 3.687 2.557 0.017 - 1TET H5 30 3.678 2.417 -0.090 - 1TET H6 31 3.754 2.561 -0.142 - 1TET H7 32 4.023 2.340 0.170 - 1TET H8 33 4.149 2.450 0.345 - 1TET H9 34 4.200 2.904 0.228 - 1TET H10 35 4.194 3.159 0.186 - 1TET H11 36 3.978 3.265 0.138 - 1TET H12 37 3.790 2.875 0.129 - 1TET H13 38 3.659 3.069 0.081 - 1TET H14 39 3.730 3.330 0.004 - 1TET H15 40 3.605 3.291 0.213 - 1TET H16 41 3.773 3.310 0.239 - 1TET H17 42 3.693 3.175 0.315 - 1TET H18 43 4.004 2.821 0.483 - 1TET H19 44 4.123 2.911 0.659 - 2TET C23 45 3.720 3.185 -0.148 - 2TET O3 46 3.698 3.062 -0.156 - 2TET C24 47 3.718 3.269 -0.264 - 2TET C25 48 3.776 3.398 -0.255 - 2TET C26 49 3.768 3.491 -0.364 - 2TET C27 50 3.721 3.453 -0.491 - 2TET C28 51 3.718 3.556 -0.596 - 2TET C29 52 3.833 3.596 -0.665 - 2TET C30 53 3.815 3.685 -0.772 - 2TET C31 54 3.690 3.725 -0.818 - 2TET O4 55 3.694 3.801 -0.931 - 2TET C32 56 3.569 3.840 -0.987 - 2TET C33 57 3.575 3.674 -0.761 - 2TET C34 58 3.586 3.595 -0.641 - 2TET C35 59 3.975 3.563 -0.628 - 2TET C36 60 4.021 3.433 -0.604 - 2TET C37 61 4.153 3.400 -0.573 - 2TET C38 62 4.246 3.502 -0.573 - 2TET C39 63 4.205 3.632 -0.598 - 2TET C40 64 4.072 3.664 -0.623 - 2TET C41 65 4.310 3.741 -0.605 - 2TET N2 66 4.285 3.827 -0.495 - 2TET C42 67 4.304 3.817 -0.737 - 2TET C43 68 3.667 3.321 -0.497 - 2TET C44 69 3.668 3.230 -0.388 - 2TET H20 70 3.806 3.441 -0.161 - 2TET H21 71 3.811 3.589 -0.345 - 2TET H22 72 3.896 3.723 -0.835 - 2TET H23 73 3.578 3.906 -1.074 - 2TET H24 74 3.517 3.896 -0.908 - 2TET H25 75 3.505 3.757 -1.017 - 2TET H26 76 3.475 3.704 -0.791 - 2TET H27 77 3.495 3.562 -0.590 - 2TET H28 78 3.944 3.359 -0.617 - 2TET H29 79 4.174 3.293 -0.564 - 2TET H30 80 4.351 3.481 -0.556 - 2TET H31 81 4.040 3.765 -0.645 - 2TET H32 82 4.410 3.697 -0.600 - 2TET H33 83 4.219 3.796 -0.423 - 2TET H34 84 4.323 3.743 -0.817 - 2TET H35 85 4.386 3.889 -0.748 - 2TET H36 86 4.210 3.870 -0.753 - 2TET H37 87 3.636 3.279 -0.591 - 2TET H38 88 3.625 3.131 -0.399 - 3TET C45 89 4.387 3.911 -0.441 - 3TET O5 90 4.486 3.932 -0.506 - 3TET C46 91 4.365 3.978 -0.311 - 3TET C47 92 4.471 4.029 -0.236 - 3TET C48 93 4.454 4.070 -0.107 - 3TET C49 94 4.332 4.061 -0.039 - 3TET C50 95 4.326 4.091 0.106 - 3TET C51 96 4.262 4.014 0.205 - 3TET C52 97 4.239 4.062 0.331 - 3TET C53 98 4.292 4.186 0.371 - 3TET O6 99 4.274 4.221 0.502 - 3TET C54 100 4.328 4.342 0.552 - 3TET C55 101 4.365 4.260 0.279 - 3TET C56 102 4.378 4.217 0.145 - 3TET C57 103 4.228 3.870 0.182 - 3TET C58 104 4.326 3.786 0.118 - 3TET C59 105 4.301 3.652 0.098 - 3TET C60 106 4.184 3.591 0.142 - 3TET C61 107 4.090 3.666 0.211 - 3TET C62 108 4.113 3.807 0.233 - 3TET C63 109 3.951 3.611 0.259 - 3TET N3 110 3.848 3.678 0.178 - 3TET C64 111 3.943 3.632 0.407 - 3TET C65 112 4.220 4.021 -0.114 - 3TET C66 113 4.240 3.974 -0.241 - 3TET H39 114 4.574 4.028 -0.270 - 3TET H40 115 4.543 4.108 -0.057 - 3TET H41 116 4.181 4.006 0.404 - 3TET H42 117 4.321 4.341 0.661 - 3TET H43 118 4.279 4.429 0.508 - 3TET H44 119 4.433 4.355 0.525 - 3TET H45 120 4.411 4.350 0.317 - 3TET H46 121 4.433 4.276 0.073 - 3TET H47 122 4.423 3.824 0.086 - 3TET H48 123 4.374 3.596 0.039 - 3TET H49 124 4.166 3.484 0.129 - 3TET H50 125 4.044 3.864 0.292 - 3TET H51 126 3.957 3.504 0.238 - 3TET H52 127 3.830 3.776 0.203 - 3TET H53 128 4.036 3.607 0.457 - 3TET H54 129 3.865 3.568 0.447 - 3TET H55 130 3.920 3.737 0.434 - 3TET H56 131 4.117 4.014 -0.080 - 3TET H57 132 4.153 3.931 -0.290 - 4TET C67 133 3.764 3.619 0.085 - 4TET O7 134 3.764 3.496 0.082 - 4TET C68 135 3.691 3.693 -0.020 - 4TET C69 136 3.582 3.637 -0.088 - 4TET C70 137 3.505 3.708 -0.182 - 4TET C71 138 3.528 3.847 -0.206 - 4TET C72 139 3.430 3.916 -0.295 - 4TET C73 140 3.385 4.049 -0.271 - 4TET C74 141 3.293 4.106 -0.360 - 4TET C75 142 3.243 4.033 -0.469 - 4TET O8 143 3.151 4.090 -0.553 - 4TET C76 144 3.049 3.996 -0.599 - 4TET C77 145 3.291 3.908 -0.490 - 4TET C78 146 3.389 3.851 -0.408 - 4TET C79 147 3.421 4.124 -0.150 - 4TET C80 148 3.478 4.250 -0.168 - 4TET C81 149 3.508 4.332 -0.060 - 4TET C82 150 3.493 4.286 0.069 - 4TET C83 151 3.436 4.156 0.088 - 4TET C84 152 3.394 4.081 -0.019 - 4TET C85 153 3.431 4.103 0.228 - 4TET N4 154 3.544 4.005 0.227 - 4TET C86 155 3.289 4.044 0.254 - 4TET C87 156 3.644 3.900 -0.149 - 4TET C88 157 3.725 3.824 -0.057 - 4TET H58 158 3.546 3.537 -0.067 - 4TET H59 159 3.412 3.672 -0.226 - 4TET H60 160 3.257 4.205 -0.332 - 4TET H61 161 2.954 4.047 -0.613 - 4TET H62 162 3.027 3.920 -0.521 - 4TET H63 163 3.078 3.953 -0.695 - 4TET H64 164 3.262 3.856 -0.581 - 4TET H65 165 3.428 3.756 -0.444 - 4TET H66 166 3.483 4.290 -0.270 - 4TET H67 167 3.560 4.424 -0.086 - 4TET H68 168 3.524 4.345 0.156 - 4TET H69 169 3.342 3.987 -0.010 - 4TET H70 170 3.447 4.180 0.305 - 4TET H71 171 3.540 3.925 0.165 - 4TET H72 172 3.269 4.045 0.361 - 4TET H73 173 3.278 3.943 0.214 - 4TET H74 174 3.220 4.109 0.199 - 4TET H75 175 3.673 4.003 -0.167 - 4TET H76 176 3.814 3.865 -0.013 - 5CAP C89 177 4.566 2.888 0.870 - 5CAP O9 178 4.501 2.826 0.760 - 5CAP H77 179 4.506 2.886 0.961 - 5CAP H78 180 4.589 2.991 0.842 - 5CAP H79 181 4.664 2.846 0.896 - 6CAP C90 182 3.882 4.084 0.493 - 6CAP C91 183 3.811 4.187 0.406 - 6CAP C92 184 3.894 4.237 0.290 - 6CAP C93 185 3.786 4.304 0.503 - 6CAP O10 186 3.682 4.138 0.364 - 6CAP C94 187 3.668 4.026 0.287 - 6CAP O11 188 3.753 3.947 0.247 - 6CAP H80 189 3.980 4.123 0.526 - 6CAP H81 190 3.897 3.998 0.428 - 6CAP H82 191 3.827 4.048 0.579 - 6CAP H83 192 3.967 4.309 0.329 - 6CAP H84 193 3.836 4.289 0.213 - 6CAP H85 194 3.949 4.159 0.237 - 6CAP H86 195 3.737 4.263 0.592 - 6CAP H87 196 3.878 4.357 0.528 - 6CAP H88 197 3.714 4.372 0.455 - 4.32818 4.32818 4.32818 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264000.0 - 197 - 1TET C1 1 3.750 2.657 0.505 - 1TET O1 2 3.631 2.690 0.501 - 1TET C2 3 3.847 2.769 0.494 - 1TET C3 4 3.985 2.753 0.458 - 1TET C4 5 4.075 2.860 0.462 - 1TET C5 6 4.039 2.989 0.485 - 1TET C6 7 4.139 3.100 0.484 - 1TET C7 8 4.196 3.156 0.370 - 1TET C8 9 4.290 3.258 0.381 - 1TET C9 10 4.329 3.304 0.506 - 1TET O2 11 4.399 3.419 0.533 - 1TET C10 12 4.425 3.507 0.425 - 1TET C11 13 4.275 3.244 0.620 - 1TET C12 14 4.183 3.137 0.610 - 1TET C13 15 4.155 3.114 0.234 - 1TET C14 16 4.254 3.083 0.138 - 1TET C15 17 4.220 3.038 0.013 - 1TET C16 18 4.086 3.025 -0.027 - 1TET C17 19 3.982 3.059 0.065 - 1TET C18 20 4.018 3.104 0.198 - 1TET C19 21 3.843 3.045 0.023 - 1TET N1 22 3.809 3.138 -0.079 - 1TET C20 23 3.739 3.059 0.134 - 1TET C21 24 3.900 3.005 0.510 - 1TET C22 25 3.804 2.900 0.528 - 1TET H1 26 4.029 2.658 0.431 - 1TET H2 27 4.178 2.833 0.445 - 1TET H3 28 4.344 3.293 0.294 - 1TET H4 29 4.486 3.461 0.348 - 1TET H5 30 4.482 3.594 0.455 - 1TET H6 31 4.332 3.547 0.383 - 1TET H7 32 4.299 3.280 0.720 - 1TET H8 33 4.144 3.090 0.699 - 1TET H9 34 4.359 3.098 0.163 - 1TET H10 35 4.296 3.012 -0.059 - 1TET H11 36 4.058 2.995 -0.126 - 1TET H12 37 3.948 3.140 0.272 - 1TET H13 38 3.838 2.940 -0.007 - 1TET H14 39 3.804 3.236 -0.053 - 1TET H15 40 3.741 3.165 0.161 - 1TET H16 41 3.740 2.994 0.221 - 1TET H17 42 3.638 3.045 0.095 - 1TET H18 43 3.856 3.103 0.531 - 1TET H19 44 3.707 2.933 0.565 - 2TET C23 45 3.747 3.099 -0.195 - 2TET O3 46 3.728 2.982 -0.221 - 2TET C24 47 3.694 3.203 -0.280 - 2TET C25 48 3.760 3.327 -0.290 - 2TET C26 49 3.709 3.429 -0.371 - 2TET C27 50 3.595 3.406 -0.451 - 2TET C28 51 3.544 3.506 -0.539 - 2TET C29 52 3.627 3.566 -0.638 - 2TET C30 53 3.573 3.663 -0.722 - 2TET C31 54 3.441 3.707 -0.712 - 2TET O4 55 3.406 3.800 -0.811 - 2TET C32 56 3.288 3.882 -0.790 - 2TET C33 57 3.353 3.644 -0.620 - 2TET C34 58 3.411 3.550 -0.527 - 2TET C35 59 3.765 3.525 -0.668 - 2TET C36 60 3.795 3.395 -0.700 - 2TET C37 61 3.916 3.357 -0.746 - 2TET C38 62 4.019 3.454 -0.761 - 2TET C39 63 3.988 3.590 -0.726 - 2TET C40 64 3.863 3.619 -0.678 - 2TET C41 65 4.094 3.697 -0.732 - 2TET N2 66 4.129 3.736 -0.596 - 2TET C42 67 4.048 3.822 -0.810 - 2TET C43 68 3.534 3.279 -0.443 - 2TET C44 69 3.583 3.178 -0.365 - 2TET H20 70 3.847 3.353 -0.231 - 2TET H21 71 3.756 3.527 -0.374 - 2TET H22 72 3.636 3.711 -0.796 - 2TET H23 73 3.286 3.961 -0.866 - 2TET H24 74 3.295 3.930 -0.692 - 2TET H25 75 3.197 3.822 -0.787 - 2TET H26 76 3.248 3.668 -0.624 - 2TET H27 77 3.357 3.498 -0.450 - 2TET H28 78 3.722 3.316 -0.689 - 2TET H29 79 3.944 3.260 -0.783 - 2TET H30 80 4.119 3.425 -0.789 - 2TET H31 81 3.839 3.724 -0.661 - 2TET H32 82 4.184 3.661 -0.781 - 2TET H33 83 4.053 3.737 -0.529 - 2TET H34 84 3.973 3.879 -0.756 - 2TET H35 85 4.006 3.803 -0.908 - 2TET H36 86 4.129 3.894 -0.829 - 2TET H37 87 3.450 3.258 -0.507 - 2TET H38 88 3.523 3.087 -0.364 - 3TET C45 89 4.256 3.769 -0.560 - 3TET O5 90 4.353 3.761 -0.634 - 3TET C46 91 4.273 3.821 -0.423 - 3TET C47 92 4.179 3.807 -0.318 - 3TET C48 93 4.203 3.856 -0.193 - 3TET C49 94 4.321 3.914 -0.159 - 3TET C50 95 4.333 3.968 -0.020 - 3TET C51 96 4.302 3.889 0.094 - 3TET C52 97 4.323 3.941 0.224 - 3TET C53 98 4.371 4.070 0.239 - 3TET O6 99 4.378 4.113 0.370 - 3TET C54 100 4.448 4.229 0.410 - 3TET C55 101 4.398 4.151 0.125 - 3TET C56 102 4.376 4.100 -0.002 - 3TET C57 103 4.271 3.744 0.091 - 3TET C58 104 4.353 3.660 0.021 - 3TET C59 105 4.325 3.523 0.008 - 3TET C60 106 4.215 3.467 0.072 - 3TET C61 107 4.130 3.550 0.146 - 3TET C62 108 4.160 3.689 0.156 - 3TET C63 109 4.001 3.497 0.210 - 3TET N3 110 3.891 3.574 0.165 - 3TET C64 111 3.995 3.502 0.358 - 3TET C65 112 4.415 3.936 -0.257 - 3TET C66 113 4.391 3.888 -0.388 - 3TET H39 114 4.087 3.750 -0.331 - 3TET H40 115 4.124 3.841 -0.119 - 3TET H41 116 4.317 3.871 0.307 - 3TET H42 117 4.523 4.249 0.333 - 3TET H43 118 4.498 4.213 0.506 - 3TET H44 119 4.386 4.319 0.424 - 3TET H45 120 4.424 4.257 0.133 - 3TET H46 121 4.402 4.161 -0.088 - 3TET H47 122 4.437 3.691 -0.040 - 3TET H48 123 4.382 3.461 -0.059 - 3TET H49 124 4.191 3.362 0.065 - 3TET H50 125 4.098 3.757 0.214 - 3TET H51 126 3.994 3.393 0.181 - 3TET H52 127 3.875 3.667 0.204 - 3TET H53 128 4.006 3.604 0.397 - 3TET H54 129 4.072 3.443 0.409 - 3TET H55 130 3.898 3.463 0.391 - 3TET H56 131 4.509 3.982 -0.230 - 3TET H57 132 4.471 3.897 -0.461 - 4TET C67 133 3.834 3.559 0.042 - 4TET O7 134 3.817 3.443 0.009 - 4TET C68 135 3.773 3.671 -0.036 - 4TET C69 136 3.825 3.800 -0.042 - 4TET C70 137 3.764 3.895 -0.128 - 4TET C71 138 3.656 3.866 -0.211 - 4TET C72 139 3.591 3.962 -0.301 - 4TET C73 140 3.569 4.104 -0.262 - 4TET C74 141 3.520 4.192 -0.361 - 4TET C75 142 3.498 4.145 -0.492 - 4TET O8 143 3.454 4.227 -0.594 - 4TET C76 144 3.464 4.368 -0.575 - 4TET C77 145 3.515 4.015 -0.517 - 4TET C78 146 3.555 3.919 -0.424 - 4TET C79 147 3.584 4.155 -0.124 - 4TET C80 148 3.643 4.282 -0.111 - 4TET C81 149 3.661 4.337 0.018 - 4TET C82 150 3.626 4.261 0.130 - 4TET C83 151 3.584 4.129 0.116 - 4TET C84 152 3.554 4.078 -0.009 - 4TET C85 153 3.570 4.050 0.243 - 4TET N4 154 3.669 3.939 0.241 - 4TET C86 155 3.432 3.992 0.262 - 4TET C87 156 3.601 3.744 -0.190 - 4TET C88 157 3.655 3.645 -0.111 - 4TET H58 158 3.917 3.826 0.007 - 4TET H59 159 3.824 3.984 -0.140 - 4TET H60 160 3.504 4.295 -0.333 - 4TET H61 161 3.460 4.415 -0.673 - 4TET H62 162 3.554 4.400 -0.524 - 4TET H63 163 3.384 4.398 -0.507 - 4TET H64 164 3.502 3.980 -0.620 - 4TET H65 165 3.563 3.814 -0.447 - 4TET H66 166 3.690 4.335 -0.193 - 4TET H67 167 3.703 4.435 0.042 - 4TET H68 168 3.632 4.307 0.227 - 4TET H69 169 3.525 3.973 -0.015 - 4TET H70 170 3.587 4.120 0.326 - 4TET H71 171 3.681 3.894 0.151 - 4TET H72 172 3.407 3.915 0.188 - 4TET H73 173 3.357 4.072 0.262 - 4TET H74 174 3.433 3.947 0.362 - 4TET H75 175 3.510 3.715 -0.242 - 4TET H76 176 3.604 3.551 -0.098 - 5CAP C89 177 3.706 2.431 0.547 - 5CAP O9 178 3.799 2.536 0.522 - 5CAP H77 179 3.625 2.433 0.472 - 5CAP H78 180 3.655 2.439 0.644 - 5CAP H79 181 3.754 2.333 0.541 - 6CAP C90 182 3.876 3.827 0.606 - 6CAP C91 183 3.863 3.971 0.560 - 6CAP C92 184 3.994 4.033 0.519 - 6CAP C93 185 3.806 4.055 0.674 - 6CAP O10 186 3.766 3.986 0.452 - 6CAP C94 187 3.769 3.913 0.336 - 6CAP O11 188 3.859 3.838 0.292 - 6CAP H80 189 3.945 3.814 0.689 - 6CAP H81 190 3.910 3.757 0.529 - 6CAP H82 191 3.786 3.776 0.641 - 6CAP H83 192 4.068 4.012 0.596 - 6CAP H84 193 3.989 4.143 0.518 - 6CAP H85 194 4.031 3.983 0.428 - 6CAP H86 195 3.878 4.085 0.751 - 6CAP H87 196 3.767 4.145 0.627 - 6CAP H88 197 3.726 4.003 0.726 - 4.30925 4.30925 4.30925 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268000.0 - 197 - 1TET C1 1 4.521 2.913 0.537 - 1TET O1 2 4.488 2.995 0.621 - 1TET C2 3 4.421 2.838 0.455 - 1TET C3 4 4.464 2.730 0.382 - 1TET C4 5 4.368 2.660 0.295 - 1TET C5 6 4.238 2.712 0.282 - 1TET C6 7 4.139 2.648 0.187 - 1TET C7 8 4.039 2.715 0.113 - 1TET C8 9 3.937 2.638 0.057 - 1TET C9 10 3.951 2.502 0.047 - 1TET O2 11 3.853 2.439 -0.022 - 1TET C10 12 3.882 2.307 -0.069 - 1TET C11 13 4.057 2.439 0.111 - 1TET C12 14 4.148 2.512 0.180 - 1TET C13 15 4.013 2.862 0.115 - 1TET C14 16 4.119 2.948 0.092 - 1TET C15 17 4.108 3.086 0.089 - 1TET C16 18 3.983 3.142 0.115 - 1TET C17 19 3.870 3.066 0.148 - 1TET C18 20 3.891 2.926 0.142 - 1TET C19 21 3.733 3.126 0.166 - 1TET N1 22 3.701 3.221 0.059 - 1TET C20 23 3.738 3.217 0.292 - 1TET C21 24 4.194 2.812 0.369 - 1TET C22 25 4.289 2.877 0.456 - 1TET H1 26 4.568 2.702 0.382 - 1TET H2 27 4.415 2.582 0.237 - 1TET H3 28 3.845 2.675 0.014 - 1TET H4 29 3.880 2.239 0.016 - 1TET H5 30 3.978 2.313 -0.121 - 1TET H6 31 3.812 2.274 -0.146 - 1TET H7 32 4.063 2.331 0.111 - 1TET H8 33 4.230 2.463 0.229 - 1TET H9 34 4.219 2.905 0.085 - 1TET H10 35 4.197 3.144 0.069 - 1TET H11 36 3.977 3.251 0.117 - 1TET H12 37 3.800 2.867 0.146 - 1TET H13 38 3.652 3.055 0.177 - 1TET H14 39 3.757 3.304 0.039 - 1TET H15 40 3.812 3.297 0.279 - 1TET H16 41 3.755 3.161 0.384 - 1TET H17 42 3.641 3.264 0.306 - 1TET H18 43 4.090 2.842 0.368 - 1TET H19 44 4.248 2.956 0.518 - 2TET C23 45 3.619 3.182 -0.044 - 2TET O3 46 3.551 3.083 -0.035 - 2TET C24 47 3.611 3.265 -0.168 - 2TET C25 48 3.694 3.374 -0.188 - 2TET C26 49 3.691 3.448 -0.309 - 2TET C27 50 3.601 3.419 -0.410 - 2TET C28 51 3.594 3.494 -0.540 - 2TET C29 52 3.707 3.536 -0.615 - 2TET C30 53 3.688 3.625 -0.723 - 2TET C31 54 3.558 3.679 -0.762 - 2TET O4 55 3.531 3.768 -0.866 - 2TET C32 56 3.638 3.824 -0.942 - 2TET C33 57 3.451 3.636 -0.688 - 2TET C34 58 3.466 3.546 -0.585 - 2TET C35 59 3.847 3.491 -0.581 - 2TET C36 60 3.880 3.359 -0.561 - 2TET C37 61 4.011 3.315 -0.546 - 2TET C38 62 4.117 3.411 -0.539 - 2TET C39 63 4.085 3.545 -0.552 - 2TET C40 64 3.953 3.585 -0.574 - 2TET C41 65 4.200 3.642 -0.547 - 2TET N2 66 4.199 3.718 -0.421 - 2TET C42 67 4.203 3.740 -0.660 - 2TET C43 68 3.514 3.311 -0.386 - 2TET C44 69 3.515 3.237 -0.268 - 2TET H20 70 3.765 3.411 -0.115 - 2TET H21 71 3.771 3.523 -0.317 - 2TET H22 72 3.768 3.662 -0.787 - 2TET H23 73 3.724 3.842 -0.876 - 2TET H24 74 3.606 3.924 -0.973 - 2TET H25 75 3.655 3.758 -1.029 - 2TET H26 76 3.359 3.688 -0.714 - 2TET H27 77 3.378 3.529 -0.523 - 2TET H28 78 3.801 3.285 -0.570 - 2TET H29 79 4.040 3.210 -0.549 - 2TET H30 80 4.223 3.393 -0.527 - 2TET H31 81 3.918 3.688 -0.581 - 2TET H32 82 4.297 3.592 -0.557 - 2TET H33 83 4.109 3.731 -0.375 - 2TET H34 84 4.104 3.784 -0.666 - 2TET H35 85 4.230 3.689 -0.753 - 2TET H36 86 4.269 3.826 -0.645 - 2TET H37 87 3.443 3.287 -0.463 - 2TET H38 88 3.440 3.161 -0.257 - 3TET C45 89 4.308 3.767 -0.356 - 3TET O5 90 4.416 3.739 -0.401 - 3TET C46 91 4.288 3.850 -0.238 - 3TET C47 92 4.398 3.924 -0.184 - 3TET C48 93 4.389 4.001 -0.065 - 3TET C49 94 4.263 4.007 -0.005 - 3TET C50 95 4.241 4.084 0.113 - 3TET C51 96 4.191 4.042 0.235 - 3TET C52 97 4.160 4.130 0.344 - 3TET C53 98 4.190 4.269 0.326 - 3TET O6 99 4.164 4.348 0.436 - 3TET C54 100 4.225 4.478 0.436 - 3TET C55 101 4.243 4.309 0.201 - 3TET C56 102 4.264 4.223 0.097 - 3TET C57 103 4.181 3.898 0.265 - 3TET C58 104 4.292 3.813 0.259 - 3TET C59 105 4.276 3.677 0.278 - 3TET C60 106 4.151 3.617 0.315 - 3TET C61 107 4.043 3.704 0.324 - 3TET C62 108 4.063 3.843 0.303 - 3TET C63 109 3.904 3.645 0.343 - 3TET N3 110 3.813 3.709 0.246 - 3TET C64 111 3.854 3.675 0.481 - 3TET C65 112 4.155 3.950 -0.066 - 3TET C66 113 4.160 3.865 -0.182 - 3TET H39 114 4.497 3.925 -0.229 - 3TET H40 115 4.472 4.054 -0.020 - 3TET H41 116 4.123 4.091 0.439 - 3TET H42 117 4.182 4.548 0.363 - 3TET H43 118 4.331 4.474 0.407 - 3TET H44 119 4.217 4.529 0.532 - 3TET H45 120 4.273 4.410 0.178 - 3TET H46 121 4.289 4.267 0.000 - 3TET H47 122 4.391 3.849 0.233 - 3TET H48 123 4.366 3.616 0.284 - 3TET H49 124 4.150 3.510 0.331 - 3TET H50 125 3.979 3.911 0.313 - 3TET H51 126 3.908 3.537 0.326 - 3TET H52 127 3.803 3.811 0.247 - 3TET H53 128 3.773 3.603 0.501 - 3TET H54 129 3.813 3.775 0.498 - 3TET H55 130 3.934 3.655 0.554 - 3TET H56 131 4.054 3.963 -0.027 - 3TET H57 132 4.066 3.819 -0.215 - 4TET C67 133 3.773 3.647 0.127 - 4TET O7 134 3.789 3.528 0.104 - 4TET C68 135 3.716 3.735 0.019 - 4TET C69 136 3.623 3.685 -0.069 - 4TET C70 137 3.583 3.766 -0.176 - 4TET C71 138 3.637 3.898 -0.192 - 4TET C72 139 3.592 3.971 -0.311 - 4TET C73 140 3.537 4.101 -0.310 - 4TET C74 141 3.498 4.161 -0.427 - 4TET C75 142 3.506 4.092 -0.551 - 4TET O8 143 3.467 4.169 -0.664 - 4TET C76 144 3.479 4.106 -0.791 - 4TET C77 145 3.548 3.963 -0.547 - 4TET C78 146 3.604 3.906 -0.432 - 4TET C79 147 3.541 4.179 -0.185 - 4TET C80 148 3.608 4.301 -0.181 - 4TET C81 149 3.604 4.384 -0.070 - 4TET C82 150 3.545 4.335 0.044 - 4TET C83 151 3.473 4.218 0.052 - 4TET C84 152 3.466 4.145 -0.069 - 4TET C85 153 3.411 4.169 0.181 - 4TET N4 154 3.482 4.050 0.219 - 4TET C86 155 3.266 4.127 0.156 - 4TET C87 156 3.722 3.951 -0.096 - 4TET C88 157 3.759 3.869 0.009 - 4TET H58 158 3.588 3.583 -0.060 - 4TET H59 159 3.514 3.718 -0.246 - 4TET H60 160 3.464 4.263 -0.433 - 4TET H61 161 3.448 4.176 -0.868 - 4TET H62 162 3.423 4.013 -0.792 - 4TET H63 163 3.583 4.082 -0.812 - 4TET H64 164 3.551 3.906 -0.640 - 4TET H65 165 3.648 3.807 -0.443 - 4TET H66 166 3.652 4.341 -0.271 - 4TET H67 167 3.650 4.483 -0.068 - 4TET H68 168 3.565 4.393 0.133 - 4TET H69 169 3.413 4.050 -0.072 - 4TET H70 170 3.416 4.247 0.258 - 4TET H71 171 3.505 3.983 0.146 - 4TET H72 172 3.210 4.122 0.249 - 4TET H73 173 3.257 4.040 0.090 - 4TET H74 174 3.219 4.203 0.093 - 4TET H75 175 3.767 4.050 -0.102 - 4TET H76 176 3.838 3.911 0.071 - 5CAP C89 177 4.750 2.902 0.613 - 5CAP O9 178 4.642 2.868 0.520 - 5CAP H77 179 4.847 2.862 0.580 - 5CAP H78 180 4.728 2.852 0.709 - 5CAP H79 181 4.755 3.010 0.625 - 6CAP C90 182 3.719 4.292 0.570 - 6CAP C91 183 3.740 4.185 0.460 - 6CAP C92 184 3.796 4.064 0.533 - 6CAP C93 185 3.843 4.241 0.357 - 6CAP O10 186 3.607 4.165 0.394 - 6CAP C94 187 3.593 4.067 0.296 - 6CAP O11 188 3.684 3.994 0.258 - 6CAP H80 189 3.806 4.306 0.634 - 6CAP H81 190 3.635 4.260 0.632 - 6CAP H82 191 3.690 4.386 0.522 - 6CAP H83 192 3.837 3.992 0.462 - 6CAP H84 193 3.720 4.014 0.593 - 6CAP H85 194 3.883 4.094 0.591 - 6CAP H86 195 3.937 4.253 0.413 - 6CAP H87 196 3.869 4.170 0.277 - 6CAP H88 197 3.820 4.336 0.309 - 4.32037 4.32037 4.32037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270000.0 - 197 - 1TET C1 1 4.306 3.002 0.769 - 1TET O1 2 4.220 3.068 0.823 - 1TET C2 3 4.271 2.943 0.639 - 1TET C3 4 4.362 2.867 0.564 - 1TET C4 5 4.318 2.802 0.448 - 1TET C5 6 4.182 2.800 0.409 - 1TET C6 7 4.139 2.717 0.295 - 1TET C7 8 4.088 2.770 0.180 - 1TET C8 9 4.053 2.681 0.083 - 1TET C9 10 4.063 2.535 0.086 - 1TET O2 11 4.012 2.457 -0.014 - 1TET C10 12 4.021 2.317 0.005 - 1TET C11 13 4.110 2.491 0.213 - 1TET C12 14 4.156 2.577 0.312 - 1TET C13 15 4.056 2.912 0.155 - 1TET C14 16 4.152 3.017 0.174 - 1TET C15 17 4.118 3.153 0.163 - 1TET C16 18 3.984 3.186 0.137 - 1TET C17 19 3.894 3.087 0.110 - 1TET C18 20 3.933 2.954 0.113 - 1TET C19 21 3.752 3.119 0.080 - 1TET N1 22 3.750 3.202 -0.041 - 1TET C20 23 3.679 3.196 0.197 - 1TET C21 24 4.092 2.880 0.477 - 1TET C22 25 4.139 2.951 0.594 - 1TET H1 26 4.462 2.863 0.606 - 1TET H2 27 4.388 2.747 0.386 - 1TET H3 28 4.014 2.733 -0.004 - 1TET H4 29 3.967 2.264 -0.073 - 1TET H5 30 3.966 2.291 0.097 - 1TET H6 31 4.126 2.285 0.008 - 1TET H7 32 4.120 2.385 0.234 - 1TET H8 33 4.212 2.537 0.396 - 1TET H9 34 4.252 2.989 0.208 - 1TET H10 35 4.192 3.231 0.170 - 1TET H11 36 3.944 3.286 0.132 - 1TET H12 37 3.855 2.882 0.091 - 1TET H13 38 3.694 3.030 0.054 - 1TET H14 39 3.783 3.298 -0.030 - 1TET H15 40 3.674 3.131 0.283 - 1TET H16 41 3.580 3.232 0.172 - 1TET H17 42 3.732 3.290 0.214 - 1TET H18 43 3.990 2.881 0.440 - 1TET H19 44 4.066 3.018 0.637 - 2TET C23 45 3.693 3.167 -0.160 - 2TET O3 46 3.642 3.055 -0.175 - 2TET C24 47 3.688 3.260 -0.277 - 2TET C25 48 3.756 3.382 -0.273 - 2TET C26 49 3.741 3.474 -0.377 - 2TET C27 50 3.664 3.439 -0.496 - 2TET C28 51 3.647 3.533 -0.603 - 2TET C29 52 3.753 3.611 -0.653 - 2TET C30 53 3.723 3.710 -0.743 - 2TET C31 54 3.597 3.734 -0.799 - 2TET O4 55 3.595 3.847 -0.880 - 2TET C32 56 3.486 3.873 -0.968 - 2TET C33 57 3.496 3.645 -0.764 - 2TET C34 58 3.518 3.556 -0.661 - 2TET C35 59 3.899 3.583 -0.639 - 2TET C36 60 3.941 3.451 -0.645 - 2TET C37 61 4.082 3.419 -0.633 - 2TET C38 62 4.169 3.522 -0.635 - 2TET C39 63 4.131 3.656 -0.622 - 2TET C40 64 3.995 3.685 -0.623 - 2TET C41 65 4.240 3.763 -0.606 - 2TET N2 66 4.245 3.808 -0.465 - 2TET C42 67 4.218 3.880 -0.704 - 2TET C43 68 3.598 3.316 -0.491 - 2TET C44 69 3.606 3.230 -0.385 - 2TET H20 70 3.829 3.411 -0.197 - 2TET H21 71 3.788 3.571 -0.362 - 2TET H22 72 3.804 3.776 -0.774 - 2TET H23 73 3.402 3.918 -0.915 - 2TET H24 74 3.448 3.782 -1.017 - 2TET H25 75 3.513 3.947 -1.043 - 2TET H26 76 3.399 3.650 -0.812 - 2TET H27 77 3.435 3.495 -0.627 - 2TET H28 78 3.864 3.376 -0.657 - 2TET H29 79 4.122 3.318 -0.633 - 2TET H30 80 4.276 3.503 -0.636 - 2TET H31 81 3.960 3.787 -0.610 - 2TET H32 82 4.332 3.708 -0.632 - 2TET H33 83 4.160 3.835 -0.415 - 2TET H34 84 4.132 3.935 -0.665 - 2TET H35 85 4.201 3.839 -0.804 - 2TET H36 86 4.305 3.947 -0.701 - 2TET H37 87 3.540 3.295 -0.580 - 2TET H38 88 3.549 3.138 -0.397 - 3TET C45 89 4.359 3.845 -0.403 - 3TET O5 90 4.467 3.840 -0.465 - 3TET C46 91 4.356 3.920 -0.269 - 3TET C47 92 4.477 3.937 -0.197 - 3TET C48 93 4.483 3.983 -0.065 - 3TET C49 94 4.363 3.998 -0.007 - 3TET C50 95 4.353 4.041 0.140 - 3TET C51 96 4.292 3.960 0.243 - 3TET C52 97 4.287 4.010 0.371 - 3TET C53 98 4.325 4.138 0.408 - 3TET O6 99 4.301 4.197 0.528 - 3TET C54 100 4.296 4.105 0.641 - 3TET C55 101 4.372 4.215 0.303 - 3TET C56 102 4.399 4.166 0.173 - 3TET C57 103 4.249 3.823 0.220 - 3TET C58 104 4.330 3.738 0.151 - 3TET C59 105 4.295 3.599 0.130 - 3TET C60 106 4.165 3.558 0.165 - 3TET C61 107 4.073 3.646 0.233 - 3TET C62 108 4.124 3.776 0.257 - 3TET C63 109 3.936 3.592 0.267 - 3TET N3 110 3.835 3.656 0.182 - 3TET C64 111 3.905 3.606 0.412 - 3TET C65 112 4.239 3.985 -0.071 - 3TET C66 113 4.233 3.946 -0.208 - 3TET H39 114 4.572 3.928 -0.248 - 3TET H40 115 4.577 4.000 -0.011 - 3TET H41 116 4.243 3.954 0.453 - 3TET H42 117 4.369 4.025 0.623 - 3TET H43 118 4.191 4.073 0.652 - 3TET H44 119 4.317 4.158 0.735 - 3TET H45 120 4.390 4.322 0.304 - 3TET H46 121 4.440 4.227 0.095 - 3TET H47 122 4.428 3.776 0.124 - 3TET H48 123 4.368 3.531 0.085 - 3TET H49 124 4.137 3.456 0.138 - 3TET H50 125 4.051 3.836 0.312 - 3TET H51 126 3.931 3.485 0.247 - 3TET H52 127 3.798 3.747 0.212 - 3TET H53 128 3.931 3.702 0.453 - 3TET H54 129 3.964 3.528 0.461 - 3TET H55 130 3.799 3.578 0.429 - 3TET H56 131 4.148 3.997 -0.013 - 3TET H57 132 4.137 3.929 -0.256 - 4TET C67 133 3.783 3.607 0.063 - 4TET O7 134 3.812 3.492 0.034 - 4TET C68 135 3.704 3.693 -0.028 - 4TET C69 136 3.597 3.639 -0.096 - 4TET C70 137 3.525 3.723 -0.190 - 4TET C71 138 3.571 3.850 -0.219 - 4TET C72 139 3.490 3.927 -0.324 - 4TET C73 140 3.437 4.057 -0.312 - 4TET C74 141 3.347 4.104 -0.413 - 4TET C75 142 3.324 4.026 -0.535 - 4TET O8 143 3.239 4.068 -0.632 - 4TET C76 144 3.123 4.139 -0.600 - 4TET C77 145 3.381 3.900 -0.543 - 4TET C78 146 3.467 3.854 -0.443 - 4TET C79 147 3.450 4.134 -0.185 - 4TET C80 148 3.485 4.266 -0.199 - 4TET C81 149 3.500 4.352 -0.087 - 4TET C82 150 3.484 4.299 0.043 - 4TET C83 151 3.450 4.165 0.058 - 4TET C84 152 3.431 4.085 -0.057 - 4TET C85 153 3.431 4.104 0.194 - 4TET N4 154 3.535 3.995 0.212 - 4TET C86 155 3.291 4.055 0.214 - 4TET C87 156 3.667 3.906 -0.140 - 4TET C88 157 3.738 3.831 -0.042 - 4TET H58 158 3.575 3.533 -0.083 - 4TET H59 159 3.440 3.685 -0.244 - 4TET H60 160 3.306 4.205 -0.412 - 4TET H61 161 3.042 4.089 -0.548 - 4TET H62 162 3.083 4.185 -0.692 - 4TET H63 163 3.146 4.225 -0.536 - 4TET H64 164 3.358 3.844 -0.632 - 4TET H65 165 3.510 3.755 -0.449 - 4TET H66 166 3.488 4.312 -0.297 - 4TET H67 167 3.519 4.455 -0.110 - 4TET H68 168 3.492 4.367 0.127 - 4TET H69 169 3.393 3.984 -0.056 - 4TET H70 170 3.444 4.186 0.265 - 4TET H71 171 3.520 3.906 0.164 - 4TET H72 172 3.216 4.133 0.204 - 4TET H73 173 3.283 4.016 0.316 - 4TET H74 174 3.277 3.977 0.139 - 4TET H75 175 3.685 4.012 -0.146 - 4TET H76 176 3.811 3.885 0.018 - 5CAP C89 177 4.471 3.037 0.930 - 5CAP O9 178 4.419 2.958 0.824 - 5CAP H77 179 4.399 3.072 1.004 - 5CAP H78 180 4.526 3.116 0.878 - 5CAP H79 181 4.545 2.977 0.984 - 6CAP C90 182 3.832 4.324 0.381 - 6CAP C91 183 3.815 4.172 0.354 - 6CAP C92 184 3.874 4.111 0.485 - 6CAP C93 185 3.908 4.148 0.234 - 6CAP O10 186 3.680 4.142 0.326 - 6CAP C94 187 3.646 4.015 0.284 - 6CAP O11 188 3.705 3.914 0.311 - 6CAP H80 189 3.777 4.347 0.474 - 6CAP H81 190 3.787 4.386 0.303 - 6CAP H82 191 3.937 4.353 0.389 - 6CAP H83 192 3.802 4.115 0.567 - 6CAP H84 193 3.968 4.163 0.507 - 6CAP H85 194 3.905 4.007 0.470 - 6CAP H86 195 3.863 4.197 0.147 - 6CAP H87 196 4.006 4.190 0.257 - 6CAP H88 197 3.929 4.045 0.205 - 4.32719 4.32719 4.32719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280000.0 - 197 - 1TET C1 1 4.208 3.021 0.802 - 1TET O1 2 4.145 3.124 0.813 - 1TET C2 3 4.187 2.944 0.675 - 1TET C3 4 4.289 2.859 0.628 - 1TET C4 5 4.273 2.789 0.509 - 1TET C5 6 4.162 2.811 0.427 - 1TET C6 7 4.144 2.729 0.306 - 1TET C7 8 4.097 2.778 0.175 - 1TET C8 9 4.081 2.685 0.068 - 1TET C9 10 4.108 2.545 0.080 - 1TET O2 11 4.073 2.470 -0.033 - 1TET C10 12 4.031 2.334 -0.009 - 1TET C11 13 4.161 2.503 0.207 - 1TET C12 14 4.179 2.596 0.311 - 1TET C13 15 4.063 2.920 0.156 - 1TET C14 16 4.154 3.019 0.177 - 1TET C15 17 4.123 3.154 0.163 - 1TET C16 18 4.000 3.191 0.115 - 1TET C17 19 3.906 3.097 0.094 - 1TET C18 20 3.933 2.964 0.114 - 1TET C19 21 3.767 3.145 0.055 - 1TET N1 22 3.770 3.223 -0.067 - 1TET C20 23 3.700 3.227 0.162 - 1TET C21 24 4.060 2.894 0.465 - 1TET C22 25 4.073 2.960 0.589 - 1TET H1 26 4.382 2.850 0.683 - 1TET H2 27 4.345 2.710 0.490 - 1TET H3 28 4.047 2.720 -0.029 - 1TET H4 29 4.118 2.269 -0.019 - 1TET H5 30 3.963 2.304 -0.089 - 1TET H6 31 3.981 2.316 0.086 - 1TET H7 32 4.182 2.397 0.219 - 1TET H8 33 4.220 2.563 0.407 - 1TET H9 34 4.254 2.994 0.212 - 1TET H10 35 4.194 3.231 0.189 - 1TET H11 36 3.979 3.296 0.106 - 1TET H12 37 3.849 2.894 0.103 - 1TET H13 38 3.699 3.059 0.039 - 1TET H14 39 3.804 3.319 -0.063 - 1TET H15 40 3.663 3.165 0.244 - 1TET H16 41 3.617 3.286 0.122 - 1TET H17 42 3.773 3.298 0.202 - 1TET H18 43 3.971 2.906 0.404 - 1TET H19 44 3.999 3.035 0.612 - 2TET C23 45 3.706 3.192 -0.186 - 2TET O3 46 3.645 3.086 -0.192 - 2TET C24 47 3.700 3.282 -0.299 - 2TET C25 48 3.787 3.396 -0.313 - 2TET C26 49 3.775 3.485 -0.417 - 2TET C27 50 3.671 3.471 -0.519 - 2TET C28 51 3.659 3.568 -0.630 - 2TET C29 52 3.769 3.624 -0.705 - 2TET C30 53 3.744 3.724 -0.802 - 2TET C31 54 3.617 3.768 -0.832 - 2TET O4 55 3.608 3.869 -0.923 - 2TET C32 56 3.479 3.908 -0.981 - 2TET C33 57 3.504 3.712 -0.751 - 2TET C34 58 3.531 3.608 -0.663 - 2TET C35 59 3.906 3.572 -0.694 - 2TET C36 60 3.931 3.438 -0.687 - 2TET C37 61 4.063 3.389 -0.674 - 2TET C38 62 4.170 3.482 -0.667 - 2TET C39 63 4.143 3.618 -0.681 - 2TET C40 64 4.011 3.666 -0.692 - 2TET C41 65 4.257 3.721 -0.675 - 2TET N2 66 4.248 3.786 -0.544 - 2TET C42 67 4.259 3.830 -0.781 - 2TET C43 68 3.591 3.356 -0.507 - 2TET C44 69 3.600 3.269 -0.396 - 2TET H20 70 3.865 3.406 -0.238 - 2TET H21 71 3.845 3.568 -0.423 - 2TET H22 72 3.823 3.772 -0.857 - 2TET H23 73 3.423 3.818 -1.002 - 2TET H24 74 3.489 3.957 -1.079 - 2TET H25 75 3.423 3.974 -0.914 - 2TET H26 76 3.404 3.755 -0.751 - 2TET H27 77 3.449 3.563 -0.610 - 2TET H28 78 3.855 3.362 -0.694 - 2TET H29 79 4.089 3.285 -0.658 - 2TET H30 80 4.272 3.448 -0.651 - 2TET H31 81 3.993 3.773 -0.703 - 2TET H32 82 4.350 3.663 -0.679 - 2TET H33 83 4.163 3.767 -0.493 - 2TET H34 84 4.285 3.773 -0.871 - 2TET H35 85 4.338 3.904 -0.764 - 2TET H36 86 4.163 3.877 -0.800 - 2TET H37 87 3.518 3.342 -0.586 - 2TET H38 88 3.541 3.178 -0.387 - 3TET C45 89 4.363 3.810 -0.470 - 3TET O5 90 4.472 3.789 -0.518 - 3TET C46 91 4.352 3.859 -0.333 - 3TET C47 92 4.467 3.879 -0.248 - 3TET C48 93 4.460 3.941 -0.122 - 3TET C49 94 4.338 3.982 -0.073 - 3TET C50 95 4.318 4.057 0.054 - 3TET C51 96 4.278 3.998 0.180 - 3TET C52 97 4.262 4.087 0.292 - 3TET C53 98 4.293 4.225 0.283 - 3TET O6 99 4.285 4.318 0.387 - 3TET C54 100 4.294 4.263 0.517 - 3TET C55 101 4.335 4.277 0.160 - 3TET C56 102 4.347 4.197 0.045 - 3TET C57 103 4.248 3.857 0.185 - 3TET C58 104 4.351 3.768 0.157 - 3TET C59 105 4.326 3.627 0.170 - 3TET C60 106 4.198 3.577 0.198 - 3TET C61 107 4.092 3.671 0.227 - 3TET C62 108 4.123 3.812 0.228 - 3TET C63 109 3.954 3.625 0.262 - 3TET N3 110 3.861 3.680 0.174 - 3TET C64 111 3.918 3.652 0.410 - 3TET C65 112 4.222 3.963 -0.151 - 3TET C66 113 4.231 3.900 -0.277 - 3TET H39 114 4.565 3.853 -0.287 - 3TET H40 115 4.550 3.944 -0.060 - 3TET H41 116 4.222 4.044 0.382 - 3TET H42 117 4.198 4.217 0.541 - 3TET H43 118 4.314 4.342 0.590 - 3TET H44 119 4.374 4.190 0.525 - 3TET H45 120 4.363 4.380 0.147 - 3TET H46 121 4.377 4.245 -0.047 - 3TET H47 122 4.442 3.821 0.127 - 3TET H48 123 4.403 3.554 0.149 - 3TET H49 124 4.184 3.471 0.208 - 3TET H50 125 4.042 3.881 0.247 - 3TET H51 126 3.941 3.517 0.246 - 3TET H52 127 3.834 3.778 0.187 - 3TET H53 128 3.823 3.606 0.439 - 3TET H54 129 3.926 3.759 0.431 - 3TET H55 130 3.991 3.609 0.480 - 3TET H56 131 4.125 4.002 -0.124 - 3TET H57 132 4.145 3.890 -0.343 - 4TET C67 133 3.825 3.624 0.056 - 4TET O7 134 3.846 3.508 0.027 - 4TET C68 135 3.739 3.707 -0.033 - 4TET C69 136 3.624 3.650 -0.096 - 4TET C70 137 3.552 3.719 -0.191 - 4TET C71 138 3.578 3.860 -0.208 - 4TET C72 139 3.488 3.948 -0.296 - 4TET C73 140 3.431 4.068 -0.255 - 4TET C74 141 3.348 4.139 -0.350 - 4TET C75 142 3.316 4.085 -0.473 - 4TET O8 143 3.231 4.170 -0.551 - 4TET C76 144 3.168 4.121 -0.675 - 4TET C77 145 3.369 3.963 -0.508 - 4TET C78 146 3.454 3.896 -0.424 - 4TET C79 147 3.458 4.131 -0.125 - 4TET C80 148 3.498 4.264 -0.111 - 4TET C81 149 3.529 4.320 0.015 - 4TET C82 150 3.513 4.231 0.125 - 4TET C83 151 3.468 4.101 0.116 - 4TET C84 152 3.441 4.052 -0.009 - 4TET C85 153 3.459 4.016 0.243 - 4TET N4 154 3.589 3.940 0.250 - 4TET C86 155 3.331 3.928 0.244 - 4TET C87 156 3.693 3.912 -0.148 - 4TET C88 157 3.771 3.837 -0.065 - 4TET H58 158 3.594 3.548 -0.077 - 4TET H59 159 3.463 3.677 -0.240 - 4TET H60 160 3.295 4.224 -0.309 - 4TET H61 161 3.106 4.206 -0.707 - 4TET H62 162 3.102 4.038 -0.649 - 4TET H63 163 3.237 4.089 -0.755 - 4TET H64 164 3.336 3.914 -0.599 - 4TET H65 165 3.493 3.800 -0.456 - 4TET H66 166 3.513 4.324 -0.200 - 4TET H67 167 3.569 4.421 0.022 - 4TET H68 168 3.557 4.262 0.219 - 4TET H69 169 3.419 3.948 -0.032 - 4TET H70 170 3.457 4.079 0.333 - 4TET H71 171 3.609 3.886 0.166 - 4TET H72 172 3.244 3.987 0.217 - 4TET H73 173 3.319 3.885 0.343 - 4TET H74 174 3.329 3.845 0.173 - 4TET H75 175 3.713 4.018 -0.171 - 4TET H76 176 3.860 3.879 -0.018 - 5CAP C89 177 4.277 3.006 1.037 - 5CAP O9 178 4.296 2.970 0.897 - 5CAP H77 179 4.173 3.027 1.061 - 5CAP H78 180 4.331 3.098 1.067 - 5CAP H79 181 4.320 2.924 1.095 - 6CAP C90 182 3.725 4.153 0.639 - 6CAP C91 183 3.800 4.098 0.510 - 6CAP C92 184 3.892 3.987 0.564 - 6CAP C93 185 3.881 4.200 0.445 - 6CAP O10 186 3.691 4.047 0.432 - 6CAP C94 187 3.704 3.974 0.324 - 6CAP O11 188 3.804 3.943 0.263 - 6CAP H80 189 3.800 4.182 0.714 - 6CAP H81 190 3.660 4.074 0.679 - 6CAP H82 191 3.665 4.242 0.619 - 6CAP H83 192 3.976 3.969 0.497 - 6CAP H84 193 3.832 3.896 0.576 - 6CAP H85 194 3.930 4.009 0.665 - 6CAP H86 195 3.962 4.233 0.511 - 6CAP H87 196 3.935 4.170 0.355 - 6CAP H88 197 3.821 4.289 0.422 - 4.32040 4.32040 4.32040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282000.0 - 197 - 1TET C1 1 3.686 2.591 0.462 - 1TET O1 2 3.592 2.539 0.397 - 1TET C2 3 3.809 2.638 0.388 - 1TET C3 4 3.894 2.731 0.443 - 1TET C4 5 4.014 2.761 0.379 - 1TET C5 6 4.043 2.716 0.250 - 1TET C6 7 4.168 2.745 0.182 - 1TET C7 8 4.223 2.881 0.166 - 1TET C8 9 4.334 2.899 0.076 - 1TET C9 10 4.405 2.798 0.023 - 1TET O2 11 4.515 2.828 -0.053 - 1TET C10 12 4.538 2.755 -0.173 - 1TET C11 13 4.364 2.666 0.057 - 1TET C12 14 4.246 2.642 0.132 - 1TET C13 15 4.164 3.002 0.225 - 1TET C14 16 4.247 3.104 0.278 - 1TET C15 17 4.188 3.229 0.327 - 1TET C16 18 4.049 3.245 0.324 - 1TET C17 19 3.965 3.147 0.270 - 1TET C18 20 4.025 3.033 0.211 - 1TET C19 21 3.813 3.153 0.254 - 1TET N1 22 3.763 3.229 0.134 - 1TET C20 23 3.740 3.207 0.376 - 1TET C21 24 3.950 2.630 0.188 - 1TET C22 25 3.834 2.588 0.256 - 1TET H1 26 3.878 2.782 0.538 - 1TET H2 27 4.070 2.843 0.422 - 1TET H3 28 4.357 3.003 0.051 - 1TET H4 29 4.448 2.750 -0.236 - 1TET H5 30 4.563 2.652 -0.145 - 1TET H6 31 4.617 2.794 -0.237 - 1TET H7 32 4.429 2.588 0.018 - 1TET H8 33 4.203 2.543 0.128 - 1TET H9 34 4.354 3.090 0.288 - 1TET H10 35 4.248 3.309 0.368 - 1TET H11 36 4.004 3.333 0.370 - 1TET H12 37 3.954 2.966 0.164 - 1TET H13 38 3.780 3.050 0.243 - 1TET H14 39 3.768 3.331 0.135 - 1TET H15 40 3.635 3.217 0.348 - 1TET H16 41 3.773 3.310 0.398 - 1TET H17 42 3.747 3.142 0.463 - 1TET H18 43 3.953 2.599 0.083 - 1TET H19 44 3.768 2.513 0.215 - 2TET C23 45 3.698 3.166 0.027 - 2TET O3 46 3.682 3.040 0.034 - 2TET C24 47 3.659 3.237 -0.092 - 2TET C25 48 3.556 3.189 -0.181 - 2TET C26 49 3.530 3.263 -0.299 - 2TET C27 50 3.593 3.384 -0.326 - 2TET C28 51 3.555 3.462 -0.440 - 2TET C29 52 3.650 3.520 -0.537 - 2TET C30 53 3.595 3.594 -0.642 - 2TET C31 54 3.456 3.611 -0.657 - 2TET O4 55 3.400 3.681 -0.761 - 2TET C32 56 3.483 3.714 -0.876 - 2TET C33 57 3.373 3.554 -0.560 - 2TET C34 58 3.420 3.488 -0.449 - 2TET C35 59 3.793 3.493 -0.535 - 2TET C36 60 3.829 3.358 -0.534 - 2TET C37 61 3.960 3.319 -0.541 - 2TET C38 62 4.063 3.411 -0.571 - 2TET C39 63 4.034 3.550 -0.579 - 2TET C40 64 3.894 3.588 -0.556 - 2TET C41 65 4.134 3.651 -0.603 - 2TET N2 66 4.143 3.751 -0.490 - 2TET C42 67 4.091 3.726 -0.734 - 2TET C43 68 3.695 3.429 -0.239 - 2TET C44 69 3.728 3.356 -0.128 - 2TET H20 70 3.510 3.092 -0.163 - 2TET H21 71 3.456 3.221 -0.367 - 2TET H22 72 3.668 3.642 -0.705 - 2TET H23 73 3.532 3.623 -0.913 - 2TET H24 74 3.572 3.770 -0.844 - 2TET H25 75 3.424 3.760 -0.956 - 2TET H26 76 3.265 3.558 -0.573 - 2TET H27 77 3.351 3.437 -0.382 - 2TET H28 78 3.744 3.291 -0.528 - 2TET H29 79 3.984 3.213 -0.531 - 2TET H30 80 4.165 3.374 -0.579 - 2TET H31 81 3.866 3.693 -0.564 - 2TET H32 82 4.232 3.603 -0.616 - 2TET H33 83 4.080 3.730 -0.413 - 2TET H34 84 4.172 3.799 -0.746 - 2TET H35 85 3.991 3.770 -0.744 - 2TET H36 86 4.089 3.645 -0.808 - 2TET H37 87 3.742 3.526 -0.254 - 2TET H38 88 3.809 3.390 -0.065 - 3TET C45 89 4.248 3.836 -0.470 - 3TET O5 90 4.337 3.849 -0.563 - 3TET C46 91 4.277 3.895 -0.332 - 3TET C47 92 4.401 3.956 -0.298 - 3TET C48 93 4.414 4.010 -0.172 - 3TET C49 94 4.308 4.019 -0.082 - 3TET C50 95 4.320 4.082 0.044 - 3TET C51 96 4.301 4.015 0.169 - 3TET C52 97 4.304 4.090 0.286 - 3TET C53 98 4.333 4.223 0.289 - 3TET O6 99 4.332 4.282 0.413 - 3TET C54 100 4.405 4.405 0.431 - 3TET C55 101 4.365 4.292 0.164 - 3TET C56 102 4.357 4.217 0.051 - 3TET C57 103 4.289 3.872 0.179 - 3TET C58 104 4.389 3.783 0.135 - 3TET C59 105 4.368 3.650 0.131 - 3TET C60 106 4.248 3.594 0.173 - 3TET C61 107 4.145 3.674 0.225 - 3TET C62 108 4.167 3.817 0.228 - 3TET C63 109 4.007 3.623 0.280 - 3TET N3 110 3.896 3.695 0.224 - 3TET C64 111 3.996 3.643 0.432 - 3TET C65 112 4.187 3.965 -0.117 - 3TET C66 113 4.164 3.905 -0.240 - 3TET H39 114 4.488 3.956 -0.363 - 3TET H40 115 4.510 4.043 -0.135 - 3TET H41 116 4.286 4.042 0.381 - 3TET H42 117 4.355 4.499 0.408 - 3TET H43 118 4.498 4.412 0.374 - 3TET H44 119 4.436 4.414 0.535 - 3TET H45 120 4.406 4.392 0.160 - 3TET H46 121 4.373 4.264 -0.045 - 3TET H47 122 4.474 3.834 0.093 - 3TET H48 123 4.437 3.579 0.088 - 3TET H49 124 4.236 3.486 0.165 - 3TET H50 125 4.089 3.878 0.271 - 3TET H51 126 4.008 3.516 0.258 - 3TET H52 127 3.882 3.792 0.251 - 3TET H53 128 4.078 3.602 0.491 - 3TET H54 129 3.909 3.592 0.475 - 3TET H55 130 3.980 3.749 0.459 - 3TET H56 131 4.107 3.977 -0.044 - 3TET H57 132 4.065 3.867 -0.262 - 4TET C67 133 3.803 3.638 0.144 - 4TET O7 134 3.784 3.520 0.154 - 4TET C68 135 3.736 3.719 0.040 - 4TET C69 136 3.620 3.679 -0.021 - 4TET C70 137 3.560 3.767 -0.121 - 4TET C71 138 3.626 3.877 -0.165 - 4TET C72 139 3.570 3.955 -0.267 - 4TET C73 140 3.535 4.094 -0.259 - 4TET C74 141 3.479 4.157 -0.370 - 4TET C75 142 3.449 4.093 -0.493 - 4TET O8 143 3.397 4.161 -0.599 - 4TET C76 144 3.359 4.082 -0.715 - 4TET C77 145 3.497 3.961 -0.505 - 4TET C78 146 3.555 3.891 -0.394 - 4TET C79 147 3.545 4.180 -0.139 - 4TET C80 148 3.592 4.313 -0.149 - 4TET C81 149 3.589 4.391 -0.035 - 4TET C82 150 3.556 4.345 0.093 - 4TET C83 151 3.521 4.211 0.111 - 4TET C84 152 3.509 4.132 -0.005 - 4TET C85 153 3.512 4.159 0.252 - 4TET N4 154 3.613 4.059 0.273 - 4TET C86 155 3.379 4.091 0.272 - 4TET C87 156 3.744 3.916 -0.103 - 4TET C88 157 3.796 3.838 -0.002 - 4TET H58 158 3.570 3.585 0.000 - 4TET H59 159 3.468 3.735 -0.168 - 4TET H60 160 3.458 4.263 -0.374 - 4TET H61 161 3.298 3.998 -0.678 - 4TET H62 162 3.449 4.042 -0.762 - 4TET H63 163 3.305 4.136 -0.793 - 4TET H64 164 3.487 3.900 -0.595 - 4TET H65 165 3.578 3.786 -0.410 - 4TET H66 166 3.624 4.365 -0.239 - 4TET H67 167 3.610 4.497 -0.046 - 4TET H68 168 3.561 4.409 0.180 - 4TET H69 169 3.475 4.030 0.010 - 4TET H70 170 3.524 4.240 0.325 - 4TET H71 171 3.599 3.975 0.216 - 4TET H72 172 3.372 4.012 0.197 - 4TET H73 173 3.301 4.166 0.275 - 4TET H74 174 3.379 4.038 0.367 - 4TET H75 175 3.799 4.006 -0.129 - 4TET H76 176 3.889 3.873 0.041 - 5CAP C89 177 3.584 2.545 0.667 - 5CAP O9 178 3.690 2.611 0.597 - 5CAP H77 179 3.592 2.437 0.658 - 5CAP H78 180 3.493 2.579 0.615 - 5CAP H79 181 3.581 2.569 0.774 - 6CAP C90 182 3.985 4.229 0.191 - 6CAP C91 183 3.925 4.242 0.331 - 6CAP C92 184 3.921 4.390 0.370 - 6CAP C93 185 4.007 4.160 0.436 - 6CAP O10 186 3.789 4.208 0.338 - 6CAP C94 187 3.749 4.082 0.302 - 6CAP O11 188 3.818 3.984 0.287 - 6CAP H80 189 4.071 4.296 0.179 - 6CAP H81 190 3.913 4.257 0.114 - 6CAP H82 191 4.024 4.128 0.171 - 6CAP H83 192 4.021 4.432 0.389 - 6CAP H84 193 3.867 4.397 0.465 - 6CAP H85 194 3.866 4.448 0.295 - 6CAP H86 195 3.960 4.177 0.533 - 6CAP H87 196 4.004 4.055 0.409 - 6CAP H88 197 4.112 4.188 0.448 - 4.32728 4.32728 4.32728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288000.0 - 197 - 1TET C1 1 4.209 2.640 -0.159 - 1TET O1 2 4.306 2.569 -0.158 - 1TET C2 3 4.197 2.731 -0.047 - 1TET C3 4 4.088 2.825 -0.042 - 1TET C4 5 4.085 2.928 0.053 - 1TET C5 6 4.193 2.939 0.146 - 1TET C6 7 4.184 3.049 0.248 - 1TET C7 8 4.065 3.103 0.309 - 1TET C8 9 4.077 3.210 0.393 - 1TET C9 10 4.203 3.263 0.429 - 1TET O2 11 4.201 3.367 0.518 - 1TET C10 12 4.322 3.433 0.560 - 1TET C11 13 4.314 3.220 0.356 - 1TET C12 14 4.303 3.112 0.277 - 1TET C13 15 3.925 3.043 0.297 - 1TET C14 16 3.898 2.910 0.326 - 1TET C15 17 3.762 2.866 0.333 - 1TET C16 18 3.659 2.950 0.293 - 1TET C17 19 3.685 3.081 0.255 - 1TET C18 20 3.818 3.126 0.262 - 1TET C19 21 3.568 3.169 0.203 - 1TET N1 22 3.608 3.232 0.079 - 1TET C20 23 3.524 3.281 0.298 - 1TET C21 24 4.294 2.845 0.146 - 1TET C22 25 4.299 2.746 0.049 - 1TET H1 26 4.010 2.819 -0.118 - 1TET H2 27 4.016 3.011 0.053 - 1TET H3 28 3.985 3.249 0.437 - 1TET H4 29 4.395 3.368 0.610 - 1TET H5 30 4.304 3.516 0.629 - 1TET H6 31 4.373 3.466 0.469 - 1TET H7 32 4.411 3.265 0.372 - 1TET H8 33 4.383 3.085 0.209 - 1TET H9 34 3.978 2.841 0.353 - 1TET H10 35 3.741 2.764 0.363 - 1TET H11 36 3.564 2.899 0.281 - 1TET H12 37 3.839 3.230 0.241 - 1TET H13 38 3.485 3.099 0.189 - 1TET H14 39 3.699 3.280 0.086 - 1TET H15 40 3.488 3.234 0.390 - 1TET H16 41 3.445 3.336 0.246 - 1TET H17 42 3.599 3.355 0.325 - 1TET H18 43 4.372 2.839 0.220 - 1TET H19 44 4.384 2.679 0.050 - 2TET C23 45 3.527 3.225 -0.037 - 2TET O3 46 3.421 3.165 -0.034 - 2TET C24 47 3.559 3.296 -0.155 - 2TET C25 48 3.676 3.372 -0.178 - 2TET C26 49 3.702 3.443 -0.297 - 2TET C27 50 3.604 3.440 -0.401 - 2TET C28 51 3.612 3.518 -0.527 - 2TET C29 52 3.735 3.540 -0.597 - 2TET C30 53 3.732 3.626 -0.712 - 2TET C31 54 3.618 3.687 -0.761 - 2TET O4 55 3.608 3.753 -0.881 - 2TET C32 56 3.724 3.743 -0.965 - 2TET C33 57 3.502 3.671 -0.680 - 2TET C34 58 3.494 3.585 -0.575 - 2TET C35 59 3.865 3.472 -0.569 - 2TET C36 60 3.877 3.336 -0.536 - 2TET C37 61 4.004 3.275 -0.523 - 2TET C38 62 4.121 3.351 -0.532 - 2TET C39 63 4.109 3.487 -0.568 - 2TET C40 64 3.984 3.546 -0.585 - 2TET C41 65 4.242 3.563 -0.592 - 2TET N2 66 4.255 3.637 -0.472 - 2TET C42 67 4.235 3.649 -0.720 - 2TET C43 68 3.491 3.364 -0.378 - 2TET C44 69 3.472 3.294 -0.262 - 2TET H20 70 3.751 3.384 -0.100 - 2TET H21 71 3.790 3.504 -0.311 - 2TET H22 72 3.821 3.643 -0.772 - 2TET H23 73 3.806 3.788 -0.910 - 2TET H24 74 3.717 3.795 -1.061 - 2TET H25 75 3.751 3.638 -0.983 - 2TET H26 76 3.416 3.713 -0.730 - 2TET H27 77 3.398 3.588 -0.526 - 2TET H28 78 3.788 3.273 -0.526 - 2TET H29 79 4.017 3.168 -0.509 - 2TET H30 80 4.218 3.304 -0.527 - 2TET H31 81 3.987 3.647 -0.625 - 2TET H32 82 4.321 3.491 -0.610 - 2TET H33 83 4.174 3.654 -0.414 - 2TET H34 84 4.161 3.604 -0.788 - 2TET H35 85 4.332 3.653 -0.770 - 2TET H36 86 4.210 3.751 -0.696 - 2TET H37 87 3.412 3.351 -0.450 - 2TET H38 88 3.382 3.233 -0.256 - 3TET C45 89 4.372 3.697 -0.429 - 3TET O5 90 4.467 3.697 -0.509 - 3TET C46 91 4.380 3.770 -0.303 - 3TET C47 92 4.273 3.799 -0.222 - 3TET C48 93 4.285 3.863 -0.102 - 3TET C49 94 4.407 3.906 -0.054 - 3TET C50 95 4.426 3.956 0.083 - 3TET C51 96 4.360 3.895 0.189 - 3TET C52 97 4.362 3.959 0.317 - 3TET C53 98 4.433 4.075 0.345 - 3TET O6 99 4.429 4.119 0.473 - 3TET C54 100 4.470 4.253 0.497 - 3TET C55 101 4.488 4.139 0.232 - 3TET C56 102 4.486 4.078 0.105 - 3TET C57 103 4.298 3.762 0.186 - 3TET C58 104 4.359 3.654 0.126 - 3TET C59 105 4.293 3.527 0.127 - 3TET C60 106 4.171 3.508 0.197 - 3TET C61 107 4.110 3.617 0.257 - 3TET C62 108 4.174 3.743 0.247 - 3TET C63 109 3.982 3.593 0.328 - 3TET N3 110 3.879 3.656 0.247 - 3TET C64 111 3.976 3.666 0.460 - 3TET C65 112 4.519 3.892 -0.139 - 3TET C66 113 4.506 3.823 -0.263 - 3TET H39 114 4.179 3.761 -0.261 - 3TET H40 115 4.196 3.879 -0.042 - 3TET H41 116 4.311 3.907 0.398 - 3TET H42 117 4.467 4.270 0.606 - 3TET H43 118 4.408 4.330 0.451 - 3TET H44 119 4.577 4.261 0.478 - 3TET H45 120 4.537 4.236 0.245 - 3TET H46 121 4.528 4.128 0.018 - 3TET H47 122 4.457 3.669 0.081 - 3TET H48 123 4.338 3.444 0.073 - 3TET H49 124 4.133 3.407 0.202 - 3TET H50 125 4.126 3.826 0.296 - 3TET H51 126 3.953 3.489 0.345 - 3TET H52 127 3.869 3.757 0.251 - 3TET H53 128 4.045 3.637 0.540 - 3TET H54 129 3.875 3.650 0.499 - 3TET H55 130 3.986 3.775 0.453 - 3TET H56 131 4.615 3.922 -0.098 - 3TET H57 132 4.589 3.807 -0.330 - 4TET C67 133 3.783 3.591 0.180 - 4TET O7 134 3.781 3.469 0.176 - 4TET C68 135 3.682 3.663 0.099 - 4TET C69 136 3.563 3.602 0.070 - 4TET C70 137 3.469 3.666 -0.014 - 4TET C71 138 3.504 3.784 -0.083 - 4TET C72 139 3.408 3.850 -0.178 - 4TET C73 140 3.390 3.990 -0.180 - 4TET C74 141 3.295 4.043 -0.273 - 4TET C75 142 3.226 3.963 -0.362 - 4TET O8 143 3.138 4.000 -0.458 - 4TET C76 144 3.019 4.066 -0.407 - 4TET C77 145 3.264 3.826 -0.370 - 4TET C78 146 3.345 3.766 -0.273 - 4TET C79 147 3.450 4.087 -0.093 - 4TET C80 148 3.510 4.205 -0.138 - 4TET C81 149 3.576 4.296 -0.047 - 4TET C82 150 3.570 4.279 0.091 - 4TET C83 151 3.514 4.164 0.139 - 4TET C84 152 3.455 4.070 0.048 - 4TET C85 153 3.521 4.135 0.285 - 4TET N4 154 3.618 4.025 0.306 - 4TET C86 155 3.390 4.098 0.363 - 4TET C87 156 3.627 3.839 -0.060 - 4TET C88 157 3.717 3.783 0.035 - 4TET H58 158 3.531 3.504 0.104 - 4TET H59 159 3.375 3.618 -0.037 - 4TET H60 160 3.281 4.150 -0.276 - 4TET H61 161 2.952 3.997 -0.356 - 4TET H62 162 2.963 4.115 -0.486 - 4TET H63 163 3.043 4.139 -0.330 - 4TET H64 164 3.208 3.761 -0.436 - 4TET H65 165 3.370 3.660 -0.272 - 4TET H66 166 3.511 4.222 -0.245 - 4TET H67 167 3.618 4.388 -0.085 - 4TET H68 168 3.614 4.348 0.163 - 4TET H69 169 3.409 3.983 0.093 - 4TET H70 170 3.558 4.222 0.340 - 4TET H71 171 3.589 3.931 0.279 - 4TET H72 172 3.400 4.117 0.470 - 4TET H73 173 3.364 3.992 0.350 - 4TET H74 174 3.305 4.154 0.324 - 4TET H75 175 3.652 3.926 -0.121 - 4TET H76 176 3.820 3.815 0.047 - 5CAP C89 177 4.108 2.532 -0.349 - 5CAP O9 178 4.106 2.623 -0.238 - 5CAP H77 179 4.204 2.542 -0.400 - 5CAP H78 180 4.029 2.570 -0.413 - 5CAP H79 181 4.086 2.429 -0.317 - 6CAP C90 182 4.010 4.159 0.449 - 6CAP C91 183 3.929 4.215 0.330 - 6CAP C92 184 4.007 4.184 0.204 - 6CAP C93 185 3.909 4.363 0.352 - 6CAP O10 186 3.791 4.169 0.320 - 6CAP C94 187 3.754 4.042 0.305 - 6CAP O11 188 3.823 3.946 0.304 - 6CAP H80 189 3.969 4.183 0.547 - 6CAP H81 190 4.114 4.191 0.451 - 6CAP H82 191 4.022 4.050 0.447 - 6CAP H83 192 4.109 4.224 0.196 - 6CAP H84 193 3.944 4.218 0.121 - 6CAP H85 194 4.023 4.076 0.189 - 6CAP H86 195 4.001 4.419 0.374 - 6CAP H87 196 3.869 4.416 0.266 - 6CAP H88 197 3.845 4.378 0.439 - 4.33112 4.33112 4.33112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294000.0 - 197 - 1TET C1 1 3.826 3.021 0.675 - 1TET O1 2 3.802 2.903 0.709 - 1TET C2 3 3.931 3.047 0.578 - 1TET C3 4 4.006 3.168 0.577 - 1TET C4 5 4.108 3.179 0.482 - 1TET C5 6 4.142 3.074 0.393 - 1TET C6 7 4.244 3.099 0.288 - 1TET C7 8 4.224 3.066 0.147 - 1TET C8 9 4.330 3.090 0.055 - 1TET C9 10 4.453 3.143 0.098 - 1TET O2 11 4.561 3.167 0.019 - 1TET C10 12 4.555 3.144 -0.124 - 1TET C11 13 4.467 3.175 0.232 - 1TET C12 14 4.368 3.157 0.322 - 1TET C13 15 4.100 3.004 0.088 - 1TET C14 16 4.110 2.877 0.026 - 1TET C15 17 3.993 2.816 -0.017 - 1TET C16 18 3.868 2.878 -0.006 - 1TET C17 19 3.858 3.008 0.043 - 1TET C18 20 3.976 3.065 0.093 - 1TET C19 21 3.717 3.067 0.068 - 1TET N1 22 3.689 3.162 -0.034 - 1TET C20 23 3.693 3.126 0.205 - 1TET C21 24 4.059 2.966 0.394 - 1TET C22 25 3.953 2.951 0.483 - 1TET H1 26 3.990 3.248 0.649 - 1TET H2 27 4.166 3.270 0.472 - 1TET H3 28 4.327 3.056 -0.048 - 1TET H4 29 4.658 3.152 -0.157 - 1TET H5 30 4.500 3.223 -0.178 - 1TET H6 31 4.514 3.045 -0.143 - 1TET H7 32 4.562 3.209 0.273 - 1TET H8 33 4.372 3.183 0.428 - 1TET H9 34 4.209 2.834 0.011 - 1TET H10 35 4.001 2.719 -0.068 - 1TET H11 36 3.780 2.820 -0.030 - 1TET H12 37 3.965 3.154 0.153 - 1TET H13 38 3.646 2.984 0.062 - 1TET H14 39 3.743 3.249 -0.033 - 1TET H15 40 3.586 3.149 0.212 - 1TET H16 41 3.746 3.221 0.218 - 1TET H17 42 3.717 3.060 0.288 - 1TET H18 43 4.070 2.891 0.317 - 1TET H19 44 3.889 2.863 0.479 - 2TET C23 45 3.594 3.151 -0.130 - 2TET O3 46 3.513 3.053 -0.125 - 2TET C24 47 3.579 3.255 -0.229 - 2TET C25 48 3.683 3.343 -0.252 - 2TET C26 49 3.664 3.436 -0.352 - 2TET C27 50 3.555 3.442 -0.441 - 2TET C28 51 3.551 3.539 -0.549 - 2TET C29 52 3.672 3.579 -0.620 - 2TET C30 53 3.662 3.687 -0.710 - 2TET C31 54 3.536 3.748 -0.736 - 2TET O4 55 3.512 3.835 -0.832 - 2TET C32 56 3.594 3.835 -0.949 - 2TET C33 57 3.425 3.700 -0.669 - 2TET C34 58 3.427 3.601 -0.571 - 2TET C35 59 3.801 3.515 -0.616 - 2TET C36 60 3.822 3.380 -0.600 - 2TET C37 61 3.941 3.314 -0.602 - 2TET C38 62 4.052 3.389 -0.637 - 2TET C39 63 4.044 3.531 -0.639 - 2TET C40 64 3.919 3.588 -0.625 - 2TET C41 65 4.165 3.613 -0.655 - 2TET N2 66 4.180 3.697 -0.534 - 2TET C42 67 4.160 3.714 -0.770 - 2TET C43 68 3.453 3.350 -0.413 - 2TET C44 69 3.465 3.261 -0.305 - 2TET H20 70 3.774 3.335 -0.194 - 2TET H21 71 3.750 3.501 -0.367 - 2TET H22 72 3.742 3.722 -0.774 - 2TET H23 73 3.636 3.738 -0.976 - 2TET H24 74 3.672 3.908 -0.927 - 2TET H25 75 3.531 3.872 -1.031 - 2TET H26 76 3.327 3.740 -0.693 - 2TET H27 77 3.333 3.583 -0.518 - 2TET H28 78 3.739 3.310 -0.593 - 2TET H29 79 3.949 3.206 -0.590 - 2TET H30 80 4.145 3.334 -0.646 - 2TET H31 81 3.915 3.694 -0.604 - 2TET H32 82 4.257 3.557 -0.673 - 2TET H33 83 4.095 3.716 -0.481 - 2TET H34 84 4.229 3.799 -0.765 - 2TET H35 85 4.060 3.758 -0.779 - 2TET H36 86 4.190 3.670 -0.866 - 2TET H37 87 3.365 3.337 -0.475 - 2TET H38 88 3.380 3.193 -0.297 - 3TET C45 89 4.302 3.726 -0.477 - 3TET O5 90 4.417 3.705 -0.529 - 3TET C46 91 4.303 3.788 -0.337 - 3TET C47 92 4.191 3.788 -0.256 - 3TET C48 93 4.190 3.841 -0.126 - 3TET C49 94 4.307 3.890 -0.069 - 3TET C50 95 4.311 3.941 0.069 - 3TET C51 96 4.298 3.858 0.183 - 3TET C52 97 4.303 3.913 0.310 - 3TET C53 98 4.317 4.054 0.335 - 3TET O6 99 4.309 4.099 0.464 - 3TET C54 100 4.306 4.237 0.505 - 3TET C55 101 4.341 4.134 0.220 - 3TET C56 102 4.342 4.078 0.089 - 3TET C57 103 4.275 3.712 0.168 - 3TET C58 104 4.354 3.627 0.084 - 3TET C59 105 4.318 3.493 0.078 - 3TET C60 106 4.209 3.440 0.148 - 3TET C61 107 4.120 3.526 0.216 - 3TET C62 108 4.163 3.663 0.232 - 3TET C63 109 3.986 3.479 0.272 - 3TET N3 110 3.883 3.558 0.203 - 3TET C64 111 3.966 3.501 0.420 - 3TET C65 112 4.416 3.900 -0.152 - 3TET C66 113 4.416 3.849 -0.285 - 3TET H39 114 4.095 3.742 -0.279 - 3TET H40 115 4.102 3.837 -0.062 - 3TET H41 116 4.281 3.842 0.388 - 3TET H42 117 4.399 4.291 0.485 - 3TET H43 118 4.288 4.246 0.612 - 3TET H44 119 4.225 4.292 0.455 - 3TET H45 120 4.341 4.242 0.228 - 3TET H46 121 4.343 4.143 0.002 - 3TET H47 122 4.438 3.654 0.021 - 3TET H48 123 4.380 3.431 0.013 - 3TET H49 124 4.180 3.336 0.134 - 3TET H50 125 4.097 3.731 0.285 - 3TET H51 126 3.978 3.371 0.256 - 3TET H52 127 3.869 3.654 0.233 - 3TET H53 128 4.000 3.604 0.436 - 3TET H54 129 4.019 3.431 0.485 - 3TET H55 130 3.859 3.497 0.447 - 3TET H56 131 4.508 3.950 -0.125 - 3TET H57 132 4.506 3.872 -0.342 - 4TET C67 133 3.815 3.512 0.092 - 4TET O7 134 3.836 3.398 0.048 - 4TET C68 135 3.744 3.619 0.012 - 4TET C69 136 3.804 3.741 -0.007 - 4TET C70 137 3.744 3.851 -0.072 - 4TET C71 138 3.620 3.833 -0.136 - 4TET C72 139 3.559 3.935 -0.219 - 4TET C73 140 3.547 4.070 -0.186 - 4TET C74 141 3.506 4.159 -0.294 - 4TET C75 142 3.468 4.108 -0.419 - 4TET O8 143 3.434 4.206 -0.515 - 4TET C76 144 3.361 4.161 -0.635 - 4TET C77 145 3.476 3.970 -0.447 - 4TET C78 146 3.527 3.884 -0.349 - 4TET C79 147 3.555 4.124 -0.051 - 4TET C80 148 3.616 4.249 -0.026 - 4TET C81 149 3.623 4.299 0.107 - 4TET C82 150 3.584 4.221 0.216 - 4TET C83 151 3.527 4.092 0.198 - 4TET C84 152 3.513 4.048 0.066 - 4TET C85 153 3.496 4.006 0.317 - 4TET N4 154 3.591 3.896 0.327 - 4TET C86 155 3.354 3.948 0.323 - 4TET C87 156 3.561 3.702 -0.128 - 4TET C88 157 3.619 3.603 -0.049 - 4TET H58 158 3.897 3.753 0.047 - 4TET H59 159 3.804 3.941 -0.083 - 4TET H60 160 3.501 4.266 -0.277 - 4TET H61 161 3.278 4.097 -0.603 - 4TET H62 162 3.425 4.096 -0.694 - 4TET H63 163 3.334 4.254 -0.685 - 4TET H64 164 3.444 3.931 -0.543 - 4TET H65 165 3.551 3.783 -0.378 - 4TET H66 166 3.659 4.312 -0.103 - 4TET H67 167 3.675 4.392 0.128 - 4TET H68 168 3.600 4.259 0.316 - 4TET H69 169 3.469 3.952 0.045 - 4TET H70 170 3.509 4.071 0.404 - 4TET H71 171 3.573 3.815 0.267 - 4TET H72 172 3.336 3.888 0.234 - 4TET H73 173 3.275 4.022 0.330 - 4TET H74 174 3.342 3.876 0.404 - 4TET H75 175 3.462 3.685 -0.170 - 4TET H76 176 3.567 3.508 -0.051 - 5CAP C89 177 3.649 3.090 0.819 - 5CAP O9 178 3.761 3.125 0.731 - 5CAP H77 179 3.686 3.044 0.910 - 5CAP H78 180 3.578 3.027 0.765 - 5CAP H79 181 3.603 3.184 0.853 - 6CAP C90 182 3.983 4.064 0.251 - 6CAP C91 183 3.909 4.077 0.385 - 6CAP C92 184 3.906 4.225 0.425 - 6CAP C93 185 3.976 3.991 0.492 - 6CAP O10 186 3.769 4.040 0.389 - 6CAP C94 187 3.722 3.920 0.347 - 6CAP O11 188 3.788 3.817 0.338 - 6CAP H80 189 3.926 4.104 0.166 - 6CAP H81 190 4.003 3.960 0.223 - 6CAP H82 191 4.075 4.121 0.243 - 6CAP H83 192 3.820 4.286 0.396 - 6CAP H84 193 3.992 4.275 0.380 - 6CAP H85 194 3.917 4.239 0.533 - 6CAP H86 195 3.913 3.990 0.580 - 6CAP H87 196 3.996 3.891 0.452 - 6CAP H88 197 4.070 4.036 0.526 - 4.34299 4.34299 4.34299 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 30000.0 - 197 - 1TET C1 1 3.850 2.832 0.701 - 1TET O1 2 3.765 2.751 0.734 - 1TET C2 3 3.934 2.817 0.570 - 1TET C3 4 3.897 2.711 0.486 - 1TET C4 5 3.981 2.685 0.375 - 1TET C5 6 4.098 2.758 0.347 - 1TET C6 7 4.185 2.719 0.230 - 1TET C7 8 4.213 2.819 0.132 - 1TET C8 9 4.294 2.772 0.025 - 1TET C9 10 4.351 2.652 0.027 - 1TET O2 11 4.430 2.623 -0.085 - 1TET C10 12 4.430 2.489 -0.132 - 1TET C11 13 4.331 2.566 0.133 - 1TET C12 14 4.248 2.599 0.232 - 1TET C13 15 4.151 2.949 0.126 - 1TET C14 16 4.224 3.065 0.096 - 1TET C15 17 4.164 3.192 0.089 - 1TET C16 18 4.029 3.207 0.101 - 1TET C17 19 3.951 3.090 0.113 - 1TET C18 20 4.008 2.963 0.126 - 1TET C19 21 3.800 3.103 0.116 - 1TET N1 22 3.748 3.191 0.015 - 1TET C20 23 3.759 3.144 0.256 - 1TET C21 24 4.133 2.865 0.434 - 1TET C22 25 4.048 2.889 0.541 - 1TET H1 26 3.811 2.650 0.506 - 1TET H2 27 3.950 2.608 0.304 - 1TET H3 28 4.326 2.837 -0.056 - 1TET H4 29 4.492 2.481 -0.222 - 1TET H5 30 4.326 2.468 -0.160 - 1TET H6 31 4.463 2.413 -0.060 - 1TET H7 32 4.371 2.466 0.130 - 1TET H8 33 4.240 2.528 0.314 - 1TET H9 34 4.329 3.049 0.075 - 1TET H10 35 4.221 3.282 0.063 - 1TET H11 36 3.987 3.307 0.104 - 1TET H12 37 3.937 2.881 0.141 - 1TET H13 38 3.762 3.004 0.089 - 1TET H14 39 3.765 3.291 0.024 - 1TET H15 40 3.778 3.250 0.271 - 1TET H16 41 3.822 3.093 0.330 - 1TET H17 42 3.654 3.121 0.276 - 1TET H18 43 4.220 2.924 0.406 - 1TET H19 44 4.073 2.965 0.614 - 2TET C23 45 3.688 3.153 -0.104 - 2TET O3 46 3.660 3.037 -0.118 - 2TET C24 47 3.675 3.249 -0.213 - 2TET C25 48 3.762 3.355 -0.225 - 2TET C26 49 3.747 3.451 -0.325 - 2TET C27 50 3.647 3.445 -0.417 - 2TET C28 51 3.633 3.552 -0.526 - 2TET C29 52 3.737 3.592 -0.616 - 2TET C30 53 3.703 3.681 -0.724 - 2TET C31 54 3.576 3.731 -0.739 - 2TET O4 55 3.550 3.803 -0.854 - 2TET C32 56 3.432 3.768 -0.927 - 2TET C33 57 3.476 3.696 -0.649 - 2TET C34 58 3.504 3.610 -0.543 - 2TET C35 59 3.873 3.531 -0.622 - 2TET C36 60 3.884 3.391 -0.613 - 2TET C37 61 4.007 3.323 -0.623 - 2TET C38 62 4.121 3.402 -0.642 - 2TET C39 63 4.116 3.541 -0.652 - 2TET C40 64 3.987 3.605 -0.641 - 2TET C41 65 4.246 3.614 -0.660 - 2TET N2 66 4.259 3.680 -0.532 - 2TET C42 67 4.246 3.719 -0.776 - 2TET C43 68 3.555 3.338 -0.406 - 2TET C44 69 3.572 3.242 -0.307 - 2TET H20 70 3.830 3.376 -0.143 - 2TET H21 71 3.805 3.542 -0.315 - 2TET H22 72 3.779 3.700 -0.800 - 2TET H23 73 3.459 3.761 -1.034 - 2TET H24 74 3.353 3.841 -0.917 - 2TET H25 75 3.390 3.672 -0.893 - 2TET H26 76 3.374 3.730 -0.669 - 2TET H27 77 3.412 3.576 -0.494 - 2TET H28 78 3.796 3.329 -0.599 - 2TET H29 79 4.002 3.216 -0.607 - 2TET H30 80 4.217 3.351 -0.647 - 2TET H31 81 3.987 3.712 -0.661 - 2TET H32 82 4.324 3.538 -0.673 - 2TET H33 83 4.171 3.678 -0.480 - 2TET H34 84 4.160 3.786 -0.774 - 2TET H35 85 4.253 3.681 -0.878 - 2TET H36 86 4.339 3.774 -0.761 - 2TET H37 87 3.479 3.315 -0.480 - 2TET H38 88 3.498 3.162 -0.306 - 3TET C45 89 4.373 3.733 -0.472 - 3TET O5 90 4.475 3.724 -0.538 - 3TET C46 91 4.361 3.803 -0.341 - 3TET C47 92 4.235 3.827 -0.286 - 3TET C48 93 4.222 3.899 -0.172 - 3TET C49 94 4.335 3.944 -0.107 - 3TET C50 95 4.320 4.024 0.018 - 3TET C51 96 4.275 3.975 0.137 - 3TET C52 97 4.249 4.065 0.241 - 3TET C53 98 4.277 4.201 0.230 - 3TET O6 99 4.243 4.283 0.334 - 3TET C54 100 4.312 4.413 0.333 - 3TET C55 101 4.329 4.252 0.112 - 3TET C56 102 4.351 4.162 0.006 - 3TET C57 103 4.240 3.832 0.154 - 3TET C58 104 4.320 3.727 0.101 - 3TET C59 105 4.291 3.594 0.120 - 3TET C60 106 4.170 3.557 0.196 - 3TET C61 107 4.086 3.661 0.244 - 3TET C62 108 4.116 3.792 0.218 - 3TET C63 109 3.960 3.626 0.320 - 3TET N3 110 3.847 3.675 0.249 - 3TET C64 111 3.964 3.694 0.456 - 3TET C65 112 4.461 3.916 -0.165 - 3TET C66 113 4.477 3.856 -0.287 - 3TET H39 114 4.145 3.778 -0.325 - 3TET H40 115 4.122 3.916 -0.133 - 3TET H41 116 4.201 4.022 0.329 - 3TET H42 117 4.420 4.409 0.344 - 3TET H43 118 4.280 4.467 0.422 - 3TET H44 119 4.277 4.465 0.243 - 3TET H45 120 4.357 4.352 0.081 - 3TET H46 121 4.387 4.202 -0.088 - 3TET H47 122 4.419 3.752 0.063 - 3TET H48 123 4.351 3.517 0.071 - 3TET H49 124 4.150 3.451 0.204 - 3TET H50 125 4.049 3.866 0.260 - 3TET H51 126 3.954 3.519 0.339 - 3TET H52 127 3.832 3.776 0.251 - 3TET H53 128 4.050 3.655 0.511 - 3TET H54 129 3.876 3.654 0.510 - 3TET H55 130 3.958 3.803 0.458 - 3TET H56 131 4.554 3.956 -0.127 - 3TET H57 132 4.579 3.847 -0.324 - 4TET C67 133 3.821 3.629 0.123 - 4TET O7 134 3.827 3.506 0.093 - 4TET C68 135 3.753 3.721 0.022 - 4TET C69 136 3.657 3.670 -0.062 - 4TET C70 137 3.593 3.748 -0.155 - 4TET C71 138 3.621 3.885 -0.167 - 4TET C72 139 3.546 3.964 -0.264 - 4TET C73 140 3.487 4.087 -0.225 - 4TET C74 141 3.410 4.161 -0.314 - 4TET C75 142 3.399 4.116 -0.445 - 4TET O8 143 3.325 4.176 -0.543 - 4TET C76 144 3.242 4.294 -0.516 - 4TET C77 145 3.468 4.002 -0.485 - 4TET C78 146 3.533 3.927 -0.393 - 4TET C79 147 3.500 4.150 -0.089 - 4TET C80 148 3.530 4.284 -0.068 - 4TET C81 149 3.540 4.343 0.061 - 4TET C82 150 3.524 4.264 0.172 - 4TET C83 151 3.484 4.132 0.160 - 4TET C84 152 3.467 4.079 0.030 - 4TET C85 153 3.468 4.041 0.283 - 4TET N4 154 3.592 3.972 0.297 - 4TET C86 155 3.352 3.943 0.285 - 4TET C87 156 3.718 3.938 -0.082 - 4TET C88 157 3.783 3.857 0.015 - 4TET H58 158 3.628 3.566 -0.050 - 4TET H59 159 3.524 3.690 -0.218 - 4TET H60 160 3.364 4.258 -0.297 - 4TET H61 161 3.180 4.308 -0.606 - 4TET H62 162 3.300 4.386 -0.500 - 4TET H63 163 3.172 4.270 -0.435 - 4TET H64 164 3.469 3.975 -0.590 - 4TET H65 165 3.587 3.839 -0.428 - 4TET H66 166 3.528 4.352 -0.152 - 4TET H67 167 3.566 4.447 0.079 - 4TET H68 168 3.530 4.303 0.273 - 4TET H69 169 3.436 3.977 0.007 - 4TET H70 170 3.442 4.105 0.368 - 4TET H71 171 3.592 3.871 0.292 - 4TET H72 172 3.259 3.997 0.308 - 4TET H73 173 3.367 3.874 0.369 - 4TET H74 174 3.344 3.887 0.192 - 4TET H75 175 3.743 4.045 -0.083 - 4TET H76 176 3.856 3.905 0.078 - 5CAP C89 177 3.792 2.967 0.892 - 5CAP O9 178 3.873 2.947 0.776 - 5CAP H77 179 3.691 2.998 0.865 - 5CAP H78 180 3.828 3.040 0.965 - 5CAP H79 181 3.788 2.877 0.954 - 6CAP C90 182 3.892 4.267 0.308 - 6CAP C91 183 3.816 4.226 0.439 - 6CAP C92 184 3.766 4.353 0.511 - 6CAP C93 185 3.911 4.142 0.532 - 6CAP O10 186 3.700 4.154 0.405 - 6CAP C94 187 3.708 4.034 0.339 - 6CAP O11 188 3.805 3.969 0.322 - 6CAP H80 189 3.973 4.337 0.336 - 6CAP H81 190 3.831 4.305 0.225 - 6CAP H82 191 3.950 4.180 0.278 - 6CAP H83 192 3.692 4.396 0.443 - 6CAP H84 193 3.845 4.426 0.533 - 6CAP H85 194 3.726 4.333 0.612 - 6CAP H86 195 3.858 4.144 0.629 - 6CAP H87 196 3.934 4.040 0.502 - 6CAP H88 197 4.010 4.188 0.545 - 4.33542 4.33542 4.33542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 68000.0 - 197 - 1TET C1 1 3.879 2.959 -0.295 - 1TET O1 2 3.925 3.066 -0.338 - 1TET C2 3 3.954 2.899 -0.177 - 1TET C3 4 4.055 2.969 -0.115 - 1TET C4 5 4.131 2.918 -0.004 - 1TET C5 6 4.098 2.793 0.047 - 1TET C6 7 4.166 2.746 0.166 - 1TET C7 8 4.174 2.825 0.286 - 1TET C8 9 4.245 2.772 0.392 - 1TET C9 10 4.306 2.647 0.395 - 1TET O2 11 4.382 2.605 0.507 - 1TET C10 12 4.446 2.699 0.592 - 1TET C11 13 4.292 2.562 0.282 - 1TET C12 14 4.225 2.614 0.169 - 1TET C13 15 4.108 2.955 0.308 - 1TET C14 16 4.185 3.069 0.350 - 1TET C15 17 4.125 3.194 0.353 - 1TET C16 18 3.989 3.213 0.324 - 1TET C17 19 3.910 3.101 0.297 - 1TET C18 20 3.968 2.975 0.283 - 1TET C19 21 3.756 3.116 0.286 - 1TET N1 22 3.720 3.198 0.171 - 1TET C20 23 3.704 3.178 0.413 - 1TET C21 24 3.996 2.722 -0.022 - 1TET C22 25 3.920 2.771 -0.129 - 1TET H1 26 4.085 3.068 -0.146 - 1TET H2 27 4.197 2.994 0.037 - 1TET H3 28 4.241 2.828 0.485 - 1TET H4 29 4.530 2.664 0.653 - 1TET H5 30 4.373 2.736 0.665 - 1TET H6 31 4.485 2.788 0.540 - 1TET H7 32 4.338 2.465 0.290 - 1TET H8 33 4.220 2.553 0.079 - 1TET H9 34 4.290 3.059 0.377 - 1TET H10 35 4.187 3.280 0.376 - 1TET H11 36 3.945 3.313 0.335 - 1TET H12 37 3.912 2.888 0.249 - 1TET H13 38 3.718 3.013 0.280 - 1TET H14 39 3.755 3.294 0.171 - 1TET H15 40 3.754 3.143 0.505 - 1TET H16 41 3.600 3.146 0.419 - 1TET H17 42 3.703 3.287 0.421 - 1TET H18 43 3.967 2.623 0.014 - 1TET H19 44 3.854 2.695 -0.171 - 2TET C23 45 3.675 3.145 0.046 - 2TET O3 46 3.646 3.025 0.048 - 2TET C24 47 3.659 3.224 -0.077 - 2TET C25 48 3.694 3.363 -0.087 - 2TET C26 49 3.664 3.428 -0.210 - 2TET C27 50 3.595 3.368 -0.314 - 2TET C28 51 3.555 3.448 -0.431 - 2TET C29 52 3.651 3.514 -0.511 - 2TET C30 53 3.595 3.600 -0.614 - 2TET C31 54 3.457 3.616 -0.637 - 2TET O4 55 3.406 3.704 -0.731 - 2TET C32 56 3.473 3.703 -0.854 - 2TET C33 57 3.376 3.542 -0.557 - 2TET C34 58 3.425 3.455 -0.455 - 2TET C35 59 3.799 3.494 -0.509 - 2TET C36 60 3.853 3.369 -0.472 - 2TET C37 61 3.992 3.352 -0.471 - 2TET C38 62 4.083 3.452 -0.506 - 2TET C39 63 4.027 3.576 -0.543 - 2TET C40 64 3.885 3.596 -0.538 - 2TET C41 65 4.113 3.686 -0.600 - 2TET N2 66 4.128 3.776 -0.481 - 2TET C42 67 4.045 3.763 -0.720 - 2TET C43 68 3.567 3.231 -0.310 - 2TET C44 69 3.602 3.162 -0.196 - 2TET H20 70 3.748 3.415 -0.008 - 2TET H21 71 3.687 3.534 -0.216 - 2TET H22 72 3.667 3.642 -0.685 - 2TET H23 73 3.409 3.739 -0.934 - 2TET H24 74 3.499 3.604 -0.896 - 2TET H25 75 3.561 3.768 -0.849 - 2TET H26 76 3.270 3.560 -0.566 - 2TET H27 77 3.356 3.413 -0.383 - 2TET H28 78 3.795 3.280 -0.447 - 2TET H29 79 4.030 3.252 -0.456 - 2TET H30 80 4.188 3.427 -0.523 - 2TET H31 81 3.852 3.694 -0.571 - 2TET H32 82 4.212 3.657 -0.636 - 2TET H33 83 4.057 3.782 -0.409 - 2TET H34 84 4.007 3.860 -0.685 - 2TET H35 85 3.970 3.698 -0.765 - 2TET H36 86 4.124 3.786 -0.792 - 2TET H37 87 3.516 3.187 -0.393 - 2TET H38 88 3.596 3.054 -0.202 - 3TET C45 89 4.242 3.851 -0.454 - 3TET O5 90 4.333 3.857 -0.532 - 3TET C46 91 4.255 3.927 -0.329 - 3TET C47 92 4.165 3.914 -0.226 - 3TET C48 93 4.184 3.978 -0.098 - 3TET C49 94 4.301 4.049 -0.069 - 3TET C50 95 4.330 4.104 0.069 - 3TET C51 96 4.345 4.014 0.178 - 3TET C52 97 4.377 4.059 0.307 - 3TET C53 98 4.405 4.200 0.328 - 3TET O6 99 4.436 4.244 0.454 - 3TET C54 100 4.398 4.159 0.572 - 3TET C55 101 4.396 4.288 0.224 - 3TET C56 102 4.356 4.239 0.094 - 3TET C57 103 4.308 3.874 0.160 - 3TET C58 104 4.393 3.788 0.093 - 3TET C59 105 4.359 3.654 0.075 - 3TET C60 106 4.251 3.604 0.143 - 3TET C61 107 4.168 3.685 0.217 - 3TET C62 108 4.196 3.825 0.227 - 3TET C63 109 4.049 3.632 0.286 - 3TET N3 110 3.932 3.701 0.231 - 3TET C64 111 4.051 3.656 0.443 - 3TET C65 112 4.388 4.076 -0.179 - 3TET C66 113 4.361 4.011 -0.303 - 3TET H39 114 4.073 3.856 -0.227 - 3TET H40 115 4.113 3.933 -0.030 - 3TET H41 116 4.383 3.980 0.382 - 3TET H42 117 4.291 4.146 0.583 - 3TET H43 118 4.438 4.214 0.658 - 3TET H44 119 4.446 4.061 0.580 - 3TET H45 120 4.407 4.394 0.239 - 3TET H46 121 4.345 4.315 0.017 - 3TET H47 122 4.478 3.829 0.041 - 3TET H48 123 4.421 3.598 0.006 - 3TET H49 124 4.238 3.496 0.146 - 3TET H50 125 4.141 3.896 0.289 - 3TET H51 126 4.048 3.523 0.276 - 3TET H52 127 3.927 3.802 0.223 - 3TET H53 128 4.145 3.629 0.494 - 3TET H54 129 3.959 3.615 0.488 - 3TET H55 130 4.039 3.762 0.466 - 3TET H56 131 4.471 4.145 -0.174 - 3TET H57 132 4.442 4.015 -0.376 - 4TET C67 133 3.823 3.633 0.175 - 4TET O7 134 3.796 3.516 0.212 - 4TET C68 135 3.731 3.704 0.079 - 4TET C69 136 3.601 3.663 0.048 - 4TET C70 137 3.526 3.724 -0.051 - 4TET C71 138 3.574 3.838 -0.118 - 4TET C72 139 3.495 3.909 -0.207 - 4TET C73 140 3.479 4.048 -0.207 - 4TET C74 141 3.413 4.110 -0.312 - 4TET C75 142 3.362 4.039 -0.422 - 4TET O8 143 3.288 4.114 -0.511 - 4TET C76 144 3.249 4.050 -0.639 - 4TET C77 145 3.368 3.895 -0.417 - 4TET C78 146 3.439 3.836 -0.314 - 4TET C79 147 3.523 4.136 -0.096 - 4TET C80 148 3.578 4.258 -0.122 - 4TET C81 149 3.619 4.337 -0.016 - 4TET C82 150 3.614 4.294 0.118 - 4TET C83 151 3.556 4.166 0.142 - 4TET C84 152 3.504 4.093 0.034 - 4TET C85 153 3.545 4.108 0.284 - 4TET N4 154 3.648 4.009 0.302 - 4TET C86 155 3.410 4.043 0.317 - 4TET C87 156 3.709 3.875 -0.094 - 4TET C88 157 3.784 3.806 0.003 - 4TET H58 158 3.558 3.578 0.099 - 4TET H59 159 3.426 3.685 -0.066 - 4TET H60 160 3.403 4.219 -0.318 - 4TET H61 161 3.336 3.993 -0.675 - 4TET H62 162 3.224 4.129 -0.710 - 4TET H63 163 3.167 3.981 -0.619 - 4TET H64 164 3.312 3.839 -0.492 - 4TET H65 165 3.455 3.729 -0.317 - 4TET H66 166 3.578 4.292 -0.225 - 4TET H67 167 3.672 4.430 -0.037 - 4TET H68 168 3.664 4.350 0.196 - 4TET H69 169 3.453 3.998 0.050 - 4TET H70 170 3.560 4.188 0.357 - 4TET H71 171 3.636 3.918 0.258 - 4TET H72 172 3.407 3.997 0.417 - 4TET H73 173 3.386 3.961 0.248 - 4TET H74 174 3.335 4.122 0.310 - 4TET H75 175 3.755 3.950 -0.158 - 4TET H76 176 3.883 3.847 0.022 - 5CAP C89 177 3.718 2.935 -0.467 - 5CAP O9 178 3.777 2.887 -0.348 - 5CAP H77 179 3.614 2.901 -0.471 - 5CAP H78 180 3.768 2.898 -0.556 - 5CAP H79 181 3.711 3.044 -0.462 - 6CAP C90 182 4.029 4.195 0.252 - 6CAP C91 183 3.942 4.209 0.382 - 6CAP C92 184 3.940 4.355 0.428 - 6CAP C93 185 4.018 4.140 0.498 - 6CAP O10 186 3.804 4.177 0.364 - 6CAP C94 187 3.777 4.050 0.324 - 6CAP O11 188 3.864 3.959 0.308 - 6CAP H80 189 4.045 4.092 0.221 - 6CAP H81 190 4.130 4.236 0.263 - 6CAP H82 191 3.985 4.249 0.167 - 6CAP H83 192 3.902 4.364 0.531 - 6CAP H84 193 3.879 4.415 0.360 - 6CAP H85 194 4.043 4.393 0.418 - 6CAP H86 195 4.104 4.200 0.526 - 6CAP H87 196 3.949 4.137 0.582 - 6CAP H88 197 4.058 4.040 0.476 - 4.32689 4.32689 4.32689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 72000.0 - 197 - 1TET C1 1 4.494 2.855 0.604 - 1TET O1 2 4.612 2.810 0.597 - 1TET C2 3 4.402 2.814 0.495 - 1TET C3 4 4.263 2.836 0.511 - 1TET C4 5 4.172 2.782 0.424 - 1TET C5 6 4.213 2.713 0.313 - 1TET C6 7 4.110 2.652 0.220 - 1TET C7 8 4.019 2.722 0.136 - 1TET C8 9 3.928 2.643 0.063 - 1TET C9 10 3.933 2.501 0.067 - 1TET O2 11 3.850 2.413 0.003 - 1TET C10 12 3.744 2.467 -0.080 - 1TET C11 13 4.019 2.434 0.152 - 1TET C12 14 4.108 2.510 0.225 - 1TET C13 15 4.013 2.869 0.116 - 1TET C14 16 4.133 2.946 0.105 - 1TET C15 17 4.141 3.085 0.116 - 1TET C16 18 4.020 3.154 0.126 - 1TET C17 19 3.895 3.085 0.123 - 1TET C18 20 3.898 2.942 0.120 - 1TET C19 21 3.760 3.161 0.136 - 1TET N1 22 3.733 3.246 0.021 - 1TET C20 23 3.759 3.239 0.273 - 1TET C21 24 4.351 2.697 0.287 - 1TET C22 25 4.450 2.751 0.371 - 1TET H1 26 4.228 2.879 0.605 - 1TET H2 27 4.064 2.780 0.435 - 1TET H3 28 3.854 2.686 -0.005 - 1TET H4 29 3.715 2.379 -0.137 - 1TET H5 30 3.779 2.546 -0.146 - 1TET H6 31 3.665 2.507 -0.015 - 1TET H7 32 4.007 2.327 0.165 - 1TET H8 33 4.171 2.454 0.293 - 1TET H9 34 4.231 2.897 0.094 - 1TET H10 35 4.234 3.140 0.107 - 1TET H11 36 4.023 3.261 0.141 - 1TET H12 37 3.801 2.896 0.134 - 1TET H13 38 3.687 3.082 0.151 - 1TET H14 39 3.773 3.339 0.026 - 1TET H15 40 3.664 3.291 0.290 - 1TET H16 41 3.833 3.319 0.278 - 1TET H17 42 3.762 3.172 0.359 - 1TET H18 43 4.385 2.634 0.206 - 1TET H19 44 4.557 2.738 0.359 - 2TET C23 45 3.653 3.219 -0.085 - 2TET O3 46 3.591 3.114 -0.080 - 2TET C24 47 3.652 3.299 -0.211 - 2TET C25 48 3.753 3.396 -0.231 - 2TET C26 49 3.760 3.471 -0.355 - 2TET C27 50 3.671 3.441 -0.461 - 2TET C28 51 3.675 3.519 -0.586 - 2TET C29 52 3.797 3.560 -0.653 - 2TET C30 53 3.788 3.643 -0.765 - 2TET C31 54 3.671 3.714 -0.795 - 2TET O4 55 3.657 3.799 -0.899 - 2TET C32 56 3.765 3.864 -0.961 - 2TET C33 57 3.556 3.683 -0.724 - 2TET C34 58 3.557 3.580 -0.632 - 2TET C35 59 3.932 3.503 -0.616 - 2TET C36 60 3.952 3.361 -0.600 - 2TET C37 61 4.075 3.298 -0.575 - 2TET C38 62 4.187 3.389 -0.573 - 2TET C39 63 4.166 3.530 -0.583 - 2TET C40 64 4.040 3.589 -0.602 - 2TET C41 65 4.296 3.609 -0.575 - 2TET N2 66 4.284 3.692 -0.455 - 2TET C42 67 4.319 3.699 -0.709 - 2TET C43 68 3.570 3.340 -0.439 - 2TET C44 69 3.561 3.274 -0.318 - 2TET H20 70 3.825 3.410 -0.151 - 2TET H21 71 3.844 3.539 -0.367 - 2TET H22 72 3.879 3.643 -0.824 - 2TET H23 73 3.807 3.802 -1.041 - 2TET H24 74 3.846 3.889 -0.890 - 2TET H25 75 3.729 3.961 -0.999 - 2TET H26 76 3.465 3.735 -0.753 - 2TET H27 77 3.466 3.542 -0.586 - 2TET H28 78 3.868 3.296 -0.623 - 2TET H29 79 4.101 3.193 -0.562 - 2TET H30 80 4.283 3.340 -0.567 - 2TET H31 81 4.023 3.696 -0.602 - 2TET H32 82 4.380 3.542 -0.557 - 2TET H33 83 4.189 3.705 -0.420 - 2TET H34 84 4.343 3.641 -0.798 - 2TET H35 85 4.403 3.767 -0.693 - 2TET H36 86 4.225 3.752 -0.734 - 2TET H37 87 3.496 3.317 -0.515 - 2TET H38 88 3.480 3.205 -0.301 - 3TET C45 89 4.385 3.768 -0.402 - 3TET O5 90 4.492 3.770 -0.451 - 3TET C46 91 4.352 3.860 -0.288 - 3TET C47 92 4.226 3.862 -0.218 - 3TET C48 93 4.205 3.935 -0.099 - 3TET C49 94 4.314 4.008 -0.044 - 3TET C50 95 4.290 4.092 0.071 - 3TET C51 96 4.239 4.047 0.193 - 3TET C52 97 4.218 4.139 0.298 - 3TET C53 98 4.252 4.274 0.283 - 3TET O6 99 4.227 4.352 0.396 - 3TET C54 100 4.229 4.496 0.381 - 3TET C55 101 4.297 4.320 0.160 - 3TET C56 102 4.323 4.232 0.058 - 3TET C57 103 4.210 3.909 0.219 - 3TET C58 104 4.316 3.816 0.227 - 3TET C59 105 4.300 3.679 0.257 - 3TET C60 106 4.169 3.632 0.260 - 3TET C61 107 4.062 3.719 0.261 - 3TET C62 108 4.081 3.861 0.240 - 3TET C63 109 3.928 3.657 0.289 - 3TET N3 110 3.824 3.710 0.205 - 3TET C64 111 3.911 3.674 0.437 - 3TET C65 112 4.443 4.001 -0.101 - 3TET C66 113 4.461 3.933 -0.220 - 3TET H39 114 4.136 3.816 -0.258 - 3TET H40 115 4.109 3.951 -0.052 - 3TET H41 116 4.184 4.098 0.393 - 3TET H42 117 4.332 4.528 0.365 - 3TET H43 118 4.191 4.541 0.474 - 3TET H44 119 4.172 4.521 0.291 - 3TET H45 120 4.324 4.424 0.147 - 3TET H46 121 4.365 4.273 -0.033 - 3TET H47 122 4.418 3.847 0.209 - 3TET H48 123 4.389 3.617 0.271 - 3TET H49 124 4.152 3.528 0.282 - 3TET H50 125 4.002 3.935 0.230 - 3TET H51 126 3.934 3.549 0.279 - 3TET H52 127 3.793 3.806 0.221 - 3TET H53 128 3.991 3.631 0.497 - 3TET H54 129 3.820 3.620 0.465 - 3TET H55 130 3.898 3.781 0.457 - 3TET H56 131 4.519 4.052 -0.044 - 3TET H57 132 4.562 3.931 -0.259 - 4TET C67 133 3.781 3.652 0.090 - 4TET O7 134 3.818 3.537 0.063 - 4TET C68 135 3.708 3.719 -0.008 - 4TET C69 136 3.603 3.653 -0.087 - 4TET C70 137 3.527 3.732 -0.176 - 4TET C71 138 3.550 3.868 -0.202 - 4TET C72 139 3.478 3.957 -0.297 - 4TET C73 140 3.427 4.086 -0.266 - 4TET C74 141 3.362 4.155 -0.370 - 4TET C75 142 3.336 4.103 -0.496 - 4TET O8 143 3.255 4.176 -0.584 - 4TET C76 144 3.189 4.104 -0.688 - 4TET C77 145 3.389 3.976 -0.526 - 4TET C78 146 3.464 3.910 -0.428 - 4TET C79 147 3.432 4.150 -0.128 - 4TET C80 148 3.463 4.285 -0.115 - 4TET C81 149 3.471 4.341 0.008 - 4TET C82 150 3.445 4.270 0.124 - 4TET C83 151 3.413 4.135 0.122 - 4TET C84 152 3.405 4.079 -0.007 - 4TET C85 153 3.403 4.057 0.255 - 4TET N4 154 3.526 3.986 0.267 - 4TET C86 155 3.280 3.961 0.256 - 4TET C87 156 3.649 3.926 -0.125 - 4TET C88 157 3.728 3.858 -0.037 - 4TET H58 158 3.570 3.552 -0.061 - 4TET H59 159 3.446 3.692 -0.236 - 4TET H60 160 3.315 4.250 -0.347 - 4TET H61 161 3.094 4.157 -0.708 - 4TET H62 162 3.171 3.998 -0.671 - 4TET H63 163 3.251 4.114 -0.777 - 4TET H64 164 3.375 3.933 -0.625 - 4TET H65 165 3.501 3.810 -0.452 - 4TET H66 166 3.486 4.341 -0.205 - 4TET H67 167 3.492 4.448 0.003 - 4TET H68 168 3.463 4.310 0.224 - 4TET H69 169 3.389 3.972 -0.018 - 4TET H70 170 3.389 4.120 0.343 - 4TET H71 171 3.555 3.931 0.186 - 4TET H72 172 3.275 3.890 0.173 - 4TET H73 173 3.193 4.028 0.249 - 4TET H74 174 3.270 3.900 0.345 - 4TET H75 175 3.674 4.032 -0.136 - 4TET H76 176 3.805 3.924 0.004 - 5CAP C89 177 4.537 2.965 0.807 - 5CAP O9 178 4.449 2.945 0.700 - 5CAP H77 179 4.580 2.878 0.859 - 5CAP H78 180 4.484 3.015 0.887 - 5CAP H79 181 4.615 3.028 0.765 - 6CAP C90 182 3.716 4.304 0.567 - 6CAP C91 183 3.757 4.191 0.475 - 6CAP C92 184 3.828 4.086 0.568 - 6CAP C93 185 3.850 4.240 0.360 - 6CAP O10 186 3.635 4.140 0.418 - 6CAP C94 187 3.638 4.032 0.336 - 6CAP O11 188 3.737 3.970 0.303 - 6CAP H80 189 3.668 4.264 0.656 - 6CAP H81 190 3.647 4.378 0.525 - 6CAP H82 191 3.809 4.352 0.595 - 6CAP H83 192 3.903 4.134 0.631 - 6CAP H84 193 3.881 4.012 0.508 - 6CAP H85 194 3.759 4.035 0.637 - 6CAP H86 195 3.789 4.308 0.297 - 6CAP H87 196 3.929 4.298 0.406 - 6CAP H88 197 3.899 4.162 0.303 - 4.33343 4.33343 4.33343 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74000.0 - 197 - 1TET C1 1 3.732 2.833 0.640 - 1TET O1 2 3.635 2.760 0.653 - 1TET C2 3 3.822 2.805 0.532 - 1TET C3 4 3.951 2.867 0.516 - 1TET C4 5 4.039 2.830 0.418 - 1TET C5 6 4.010 2.721 0.332 - 1TET C6 7 4.108 2.676 0.233 - 1TET C7 8 4.176 2.765 0.143 - 1TET C8 9 4.284 2.699 0.070 - 1TET C9 10 4.303 2.555 0.073 - 1TET O2 11 4.393 2.510 -0.019 - 1TET C10 12 4.443 2.372 0.008 - 1TET C11 13 4.221 2.475 0.154 - 1TET C12 14 4.127 2.535 0.228 - 1TET C13 15 4.152 2.905 0.131 - 1TET C14 16 4.260 2.996 0.120 - 1TET C15 17 4.237 3.134 0.104 - 1TET C16 18 4.103 3.182 0.105 - 1TET C17 19 3.994 3.089 0.124 - 1TET C18 20 4.015 2.957 0.137 - 1TET C19 21 3.851 3.140 0.141 - 1TET N1 22 3.815 3.228 0.027 - 1TET C20 23 3.833 3.219 0.269 - 1TET C21 24 3.886 2.658 0.345 - 1TET C22 25 3.790 2.702 0.439 - 1TET H1 26 3.978 2.956 0.572 - 1TET H2 27 4.138 2.873 0.404 - 1TET H3 28 4.340 2.762 0.002 - 1TET H4 29 4.511 2.351 -0.074 - 1TET H5 30 4.367 2.295 0.020 - 1TET H6 31 4.502 2.366 0.100 - 1TET H7 32 4.223 2.367 0.152 - 1TET H8 33 4.066 2.473 0.293 - 1TET H9 34 4.362 2.956 0.129 - 1TET H10 35 4.313 3.211 0.100 - 1TET H11 36 4.087 3.287 0.087 - 1TET H12 37 3.925 2.897 0.146 - 1TET H13 38 3.779 3.057 0.148 - 1TET H14 39 3.837 3.323 0.051 - 1TET H15 40 3.909 3.298 0.279 - 1TET H16 41 3.831 3.152 0.356 - 1TET H17 42 3.739 3.275 0.267 - 1TET H18 43 3.860 2.577 0.278 - 1TET H19 44 3.689 2.660 0.445 - 2TET C23 45 3.732 3.199 -0.083 - 2TET O3 46 3.689 3.083 -0.072 - 2TET C24 47 3.699 3.277 -0.196 - 2TET C25 48 3.751 3.409 -0.204 - 2TET C26 49 3.730 3.484 -0.318 - 2TET C27 50 3.657 3.444 -0.426 - 2TET C28 51 3.638 3.526 -0.550 - 2TET C29 52 3.745 3.567 -0.632 - 2TET C30 53 3.713 3.651 -0.740 - 2TET C31 54 3.576 3.696 -0.766 - 2TET O4 55 3.530 3.770 -0.873 - 2TET C32 56 3.623 3.789 -0.982 - 2TET C33 57 3.474 3.649 -0.684 - 2TET C34 58 3.507 3.565 -0.575 - 2TET C35 59 3.887 3.521 -0.618 - 2TET C36 60 3.919 3.390 -0.583 - 2TET C37 61 4.050 3.346 -0.571 - 2TET C38 62 4.152 3.433 -0.593 - 2TET C39 63 4.130 3.567 -0.632 - 2TET C40 64 3.997 3.610 -0.645 - 2TET C41 65 4.242 3.669 -0.664 - 2TET N2 66 4.228 3.781 -0.576 - 2TET C42 67 4.216 3.714 -0.814 - 2TET C43 68 3.605 3.312 -0.412 - 2TET C44 69 3.623 3.229 -0.302 - 2TET H20 70 3.808 3.456 -0.124 - 2TET H21 71 3.760 3.589 -0.316 - 2TET H22 72 3.792 3.669 -0.811 - 2TET H23 73 3.718 3.827 -0.944 - 2TET H24 74 3.584 3.867 -1.049 - 2TET H25 75 3.637 3.699 -1.041 - 2TET H26 76 3.369 3.673 -0.696 - 2TET H27 77 3.417 3.532 -0.524 - 2TET H28 78 3.852 3.306 -0.567 - 2TET H29 79 4.075 3.244 -0.540 - 2TET H30 80 4.257 3.405 -0.585 - 2TET H31 81 3.979 3.713 -0.672 - 2TET H32 82 4.341 3.622 -0.653 - 2TET H33 83 4.154 3.775 -0.506 - 2TET H34 84 4.301 3.777 -0.843 - 2TET H35 85 4.125 3.773 -0.827 - 2TET H36 86 4.208 3.624 -0.873 - 2TET H37 87 3.550 3.267 -0.494 - 2TET H38 88 3.586 3.127 -0.301 - 3TET C45 89 4.335 3.861 -0.541 - 3TET O5 90 4.428 3.865 -0.613 - 3TET C46 91 4.324 3.954 -0.424 - 3TET C47 92 4.215 3.947 -0.332 - 3TET C48 93 4.214 4.010 -0.210 - 3TET C49 94 4.324 4.092 -0.177 - 3TET C50 95 4.330 4.160 -0.044 - 3TET C51 96 4.308 4.085 0.074 - 3TET C52 97 4.289 4.162 0.193 - 3TET C53 98 4.305 4.306 0.194 - 3TET O6 99 4.297 4.383 0.309 - 3TET C54 100 4.263 4.319 0.431 - 3TET C55 101 4.332 4.367 0.079 - 3TET C56 102 4.345 4.301 -0.039 - 3TET C57 103 4.295 3.928 0.080 - 3TET C58 104 4.397 3.850 0.021 - 3TET C59 105 4.388 3.713 0.035 - 3TET C60 106 4.282 3.654 0.106 - 3TET C61 107 4.181 3.736 0.169 - 3TET C62 108 4.194 3.872 0.157 - 3TET C63 109 4.062 3.668 0.231 - 3TET N3 110 3.944 3.728 0.176 - 3TET C64 111 4.066 3.683 0.380 - 3TET C65 112 4.427 4.108 -0.271 - 3TET C66 113 4.426 4.049 -0.397 - 3TET H39 114 4.128 3.890 -0.363 - 3TET H40 115 4.136 4.006 -0.134 - 3TET H41 116 4.291 4.102 0.283 - 3TET H42 117 4.198 4.232 0.422 - 3TET H43 118 4.228 4.390 0.507 - 3TET H44 119 4.356 4.276 0.471 - 3TET H45 120 4.346 4.474 0.084 - 3TET H46 121 4.365 4.354 -0.132 - 3TET H47 122 4.473 3.900 -0.038 - 3TET H48 123 4.468 3.653 -0.007 - 3TET H49 124 4.277 3.546 0.117 - 3TET H50 125 4.121 3.941 0.198 - 3TET H51 126 4.068 3.561 0.212 - 3TET H52 127 3.912 3.815 0.220 - 3TET H53 128 4.166 3.664 0.418 - 3TET H54 129 3.995 3.620 0.435 - 3TET H55 130 4.046 3.789 0.401 - 3TET H56 131 4.511 4.169 -0.240 - 3TET H57 132 4.510 4.055 -0.466 - 4TET C67 133 3.853 3.660 0.098 - 4TET O7 134 3.871 3.539 0.078 - 4TET C68 135 3.750 3.724 0.016 - 4TET C69 136 3.628 3.658 -0.022 - 4TET C70 137 3.533 3.723 -0.106 - 4TET C71 138 3.554 3.853 -0.154 - 4TET C72 139 3.454 3.915 -0.238 - 4TET C73 140 3.404 4.050 -0.219 - 4TET C74 141 3.313 4.100 -0.310 - 4TET C75 142 3.271 4.025 -0.415 - 4TET O8 143 3.183 4.079 -0.508 - 4TET C76 144 3.052 4.114 -0.459 - 4TET C77 145 3.312 3.895 -0.428 - 4TET C78 146 3.396 3.834 -0.336 - 4TET C79 147 3.457 4.142 -0.116 - 4TET C80 148 3.502 4.268 -0.154 - 4TET C81 149 3.567 4.356 -0.065 - 4TET C82 150 3.589 4.321 0.070 - 4TET C83 151 3.531 4.199 0.117 - 4TET C84 152 3.467 4.111 0.022 - 4TET C85 153 3.554 4.160 0.263 - 4TET N4 154 3.654 4.059 0.255 - 4TET C86 155 3.428 4.118 0.334 - 4TET C87 156 3.669 3.922 -0.115 - 4TET C88 157 3.763 3.850 -0.034 - 4TET H58 158 3.617 3.555 0.011 - 4TET H59 159 3.446 3.666 -0.137 - 4TET H60 160 3.274 4.198 -0.288 - 4TET H61 161 3.008 4.019 -0.427 - 4TET H62 162 2.999 4.166 -0.538 - 4TET H63 163 3.064 4.179 -0.372 - 4TET H64 164 3.273 3.838 -0.512 - 4TET H65 165 3.435 3.736 -0.362 - 4TET H66 166 3.496 4.304 -0.257 - 4TET H67 167 3.603 4.452 -0.100 - 4TET H68 168 3.654 4.388 0.127 - 4TET H69 169 3.436 4.016 0.063 - 4TET H70 170 3.598 4.243 0.321 - 4TET H71 171 3.690 4.033 0.164 - 4TET H72 172 3.367 4.204 0.361 - 4TET H73 173 3.459 4.062 0.422 - 4TET H74 174 3.364 4.063 0.263 - 4TET H75 175 3.690 4.024 -0.148 - 4TET H76 176 3.853 3.908 -0.008 - 5CAP C89 177 3.690 2.946 0.842 - 5CAP O9 178 3.746 2.950 0.710 - 5CAP H77 179 3.582 2.954 0.851 - 5CAP H78 180 3.729 3.024 0.909 - 5CAP H79 181 3.711 2.851 0.894 - 6CAP C90 182 3.965 4.139 0.521 - 6CAP C91 183 3.830 4.082 0.575 - 6CAP C92 184 3.786 4.171 0.685 - 6CAP C93 185 3.851 3.944 0.629 - 6CAP O10 186 3.733 4.098 0.470 - 6CAP C94 187 3.739 4.031 0.357 - 6CAP O11 188 3.821 3.947 0.322 - 6CAP H80 189 3.947 4.231 0.465 - 6CAP H81 190 4.014 4.071 0.451 - 6CAP H82 191 4.037 4.153 0.603 - 6CAP H83 192 3.856 4.156 0.769 - 6CAP H84 193 3.688 4.139 0.723 - 6CAP H85 194 3.788 4.275 0.651 - 6CAP H86 195 3.926 3.894 0.567 - 6CAP H87 196 3.893 3.953 0.730 - 6CAP H88 197 3.760 3.883 0.635 - 4.34835 4.34835 4.34835 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92000.0 - 197 - 1TET C1 1 3.847 3.141 0.611 - 1TET O1 2 3.847 3.263 0.600 - 1TET C2 3 3.941 3.047 0.528 - 1TET C3 4 4.038 3.109 0.446 - 1TET C4 5 4.124 3.028 0.373 - 1TET C5 6 4.119 2.887 0.375 - 1TET C6 7 4.215 2.796 0.297 - 1TET C7 8 4.252 2.819 0.163 - 1TET C8 9 4.358 2.742 0.111 - 1TET C9 10 4.422 2.641 0.186 - 1TET O2 11 4.529 2.575 0.133 - 1TET C10 12 4.511 2.437 0.132 - 1TET C11 13 4.374 2.615 0.314 - 1TET C12 14 4.271 2.694 0.371 - 1TET C13 15 4.191 2.924 0.082 - 1TET C14 16 4.271 3.028 0.039 - 1TET C15 17 4.218 3.152 0.003 - 1TET C16 18 4.079 3.168 -0.005 - 1TET C17 19 3.990 3.063 0.027 - 1TET C18 20 4.050 2.944 0.074 - 1TET C19 21 3.840 3.083 0.052 - 1TET N1 22 3.782 3.177 -0.047 - 1TET C20 23 3.816 3.139 0.188 - 1TET C21 24 4.020 2.826 0.457 - 1TET C22 25 3.934 2.910 0.532 - 1TET H1 26 4.048 3.217 0.449 - 1TET H2 27 4.198 3.081 0.313 - 1TET H3 28 4.395 2.765 0.012 - 1TET H4 29 4.564 2.389 0.216 - 1TET H5 30 4.539 2.392 0.036 - 1TET H6 31 4.405 2.415 0.145 - 1TET H7 32 4.425 2.539 0.371 - 1TET H8 33 4.242 2.669 0.472 - 1TET H9 34 4.379 3.018 0.046 - 1TET H10 35 4.289 3.230 -0.026 - 1TET H11 36 4.039 3.263 -0.038 - 1TET H12 37 3.981 2.876 0.124 - 1TET H13 38 3.790 2.985 0.051 - 1TET H14 39 3.796 3.276 -0.023 - 1TET H15 40 3.834 3.057 0.259 - 1TET H16 41 3.711 3.166 0.195 - 1TET H17 42 3.876 3.224 0.222 - 1TET H18 43 4.014 2.718 0.464 - 1TET H19 44 3.867 2.871 0.609 - 2TET C23 45 3.743 3.142 -0.174 - 2TET O3 46 3.722 3.020 -0.187 - 2TET C24 47 3.701 3.237 -0.276 - 2TET C25 48 3.741 3.373 -0.274 - 2TET C26 49 3.714 3.462 -0.374 - 2TET C27 50 3.638 3.425 -0.481 - 2TET C28 51 3.592 3.526 -0.578 - 2TET C29 52 3.679 3.590 -0.665 - 2TET C30 53 3.630 3.695 -0.744 - 2TET C31 54 3.499 3.728 -0.753 - 2TET O4 55 3.461 3.832 -0.841 - 2TET C32 56 3.322 3.832 -0.879 - 2TET C33 57 3.406 3.650 -0.678 - 2TET C34 58 3.457 3.555 -0.590 - 2TET C35 59 3.820 3.560 -0.679 - 2TET C36 60 3.868 3.428 -0.703 - 2TET C37 61 4.005 3.396 -0.705 - 2TET C38 62 4.094 3.502 -0.688 - 2TET C39 63 4.052 3.629 -0.662 - 2TET C40 64 3.915 3.657 -0.652 - 2TET C41 65 4.146 3.737 -0.642 - 2TET N2 66 4.139 3.797 -0.511 - 2TET C42 67 4.133 3.855 -0.755 - 2TET C43 68 3.602 3.293 -0.493 - 2TET C44 69 3.632 3.200 -0.388 - 2TET H20 70 3.805 3.406 -0.192 - 2TET H21 71 3.745 3.565 -0.362 - 2TET H22 72 3.702 3.753 -0.800 - 2TET H23 73 3.300 3.902 -0.960 - 2TET H24 74 3.263 3.869 -0.795 - 2TET H25 75 3.286 3.734 -0.907 - 2TET H26 76 3.297 3.652 -0.679 - 2TET H27 77 3.382 3.490 -0.545 - 2TET H28 78 3.804 3.342 -0.715 - 2TET H29 79 4.027 3.290 -0.707 - 2TET H30 80 4.200 3.483 -0.700 - 2TET H31 81 3.868 3.753 -0.634 - 2TET H32 82 4.248 3.697 -0.651 - 2TET H33 83 4.051 3.802 -0.460 - 2TET H34 84 4.148 3.829 -0.859 - 2TET H35 85 4.207 3.934 -0.741 - 2TET H36 86 4.037 3.907 -0.747 - 2TET H37 87 3.542 3.265 -0.580 - 2TET H38 88 3.590 3.100 -0.390 - 3TET C45 89 4.245 3.861 -0.451 - 3TET O5 90 4.337 3.887 -0.524 - 3TET C46 91 4.253 3.903 -0.312 - 3TET C47 92 4.152 3.878 -0.215 - 3TET C48 93 4.174 3.907 -0.080 - 3TET C49 94 4.296 3.964 -0.033 - 3TET C50 95 4.318 3.999 0.112 - 3TET C51 96 4.288 3.907 0.210 - 3TET C52 97 4.301 3.949 0.340 - 3TET C53 98 4.352 4.076 0.377 - 3TET O6 99 4.358 4.106 0.510 - 3TET C54 100 4.444 4.208 0.554 - 3TET C55 101 4.389 4.165 0.276 - 3TET C56 102 4.370 4.127 0.140 - 3TET C57 103 4.240 3.769 0.192 - 3TET C58 104 4.313 3.683 0.110 - 3TET C59 105 4.264 3.559 0.081 - 3TET C60 106 4.148 3.505 0.139 - 3TET C61 107 4.077 3.585 0.221 - 3TET C62 108 4.126 3.717 0.247 - 3TET C63 109 3.952 3.533 0.283 - 3TET N3 110 3.840 3.609 0.219 - 3TET C64 111 3.967 3.541 0.434 - 3TET C65 112 4.397 3.990 -0.127 - 3TET C66 113 4.375 3.960 -0.261 - 3TET H39 114 4.062 3.831 -0.254 - 3TET H40 115 4.099 3.888 -0.004 - 3TET H41 116 4.279 3.881 0.421 - 3TET H42 117 4.392 4.303 0.545 - 3TET H43 118 4.540 4.214 0.502 - 3TET H44 119 4.470 4.197 0.660 - 3TET H45 120 4.426 4.263 0.304 - 3TET H46 121 4.401 4.201 0.067 - 3TET H47 122 4.410 3.722 0.077 - 3TET H48 123 4.321 3.499 0.012 - 3TET H49 124 4.121 3.405 0.109 - 3TET H50 125 4.074 3.780 0.319 - 3TET H51 126 3.947 3.425 0.265 - 3TET H52 127 3.836 3.709 0.236 - 3TET H53 128 3.891 3.476 0.478 - 3TET H54 129 3.952 3.645 0.463 - 3TET H55 130 4.068 3.516 0.468 - 3TET H56 131 4.495 4.027 -0.100 - 3TET H57 132 4.460 3.983 -0.324 - 4TET C67 133 3.768 3.565 0.103 - 4TET O7 134 3.771 3.450 0.069 - 4TET C68 135 3.695 3.660 0.014 - 4TET C69 136 3.588 3.620 -0.068 - 4TET C70 137 3.518 3.715 -0.146 - 4TET C71 138 3.569 3.840 -0.163 - 4TET C72 139 3.500 3.942 -0.247 - 4TET C73 140 3.480 4.081 -0.217 - 4TET C74 141 3.432 4.171 -0.318 - 4TET C75 142 3.404 4.128 -0.445 - 4TET O8 143 3.367 4.221 -0.544 - 4TET C76 144 3.256 4.178 -0.626 - 4TET C77 145 3.422 3.991 -0.474 - 4TET C78 146 3.472 3.898 -0.376 - 4TET C79 147 3.515 4.141 -0.088 - 4TET C80 148 3.578 4.272 -0.080 - 4TET C81 149 3.597 4.328 0.038 - 4TET C82 150 3.565 4.261 0.156 - 4TET C83 151 3.507 4.135 0.157 - 4TET C84 152 3.480 4.081 0.030 - 4TET C85 153 3.487 4.061 0.285 - 4TET N4 154 3.586 3.957 0.293 - 4TET C86 155 3.356 3.998 0.292 - 4TET C87 156 3.685 3.873 -0.093 - 4TET C88 157 3.748 3.789 -0.009 - 4TET H58 158 3.554 3.517 -0.070 - 4TET H59 159 3.431 3.697 -0.209 - 4TET H60 160 3.422 4.277 -0.298 - 4TET H61 161 3.189 4.101 -0.587 - 4TET H62 162 3.290 4.140 -0.722 - 4TET H63 163 3.200 4.267 -0.654 - 4TET H64 164 3.402 3.950 -0.573 - 4TET H65 165 3.488 3.794 -0.402 - 4TET H66 166 3.611 4.325 -0.170 - 4TET H67 167 3.647 4.424 0.045 - 4TET H68 168 3.589 4.308 0.251 - 4TET H69 169 3.437 3.981 0.027 - 4TET H70 170 3.496 4.128 0.371 - 4TET H71 171 3.566 3.879 0.231 - 4TET H72 172 3.345 3.910 0.227 - 4TET H73 173 3.278 4.068 0.263 - 4TET H74 174 3.332 3.968 0.394 - 4TET H75 175 3.732 3.968 -0.111 - 4TET H76 176 3.838 3.822 0.042 - 5CAP C89 177 3.662 3.147 0.767 - 5CAP O9 178 3.762 3.077 0.689 - 5CAP H77 179 3.712 3.219 0.833 - 5CAP H78 180 3.606 3.077 0.829 - 5CAP H79 181 3.601 3.205 0.696 - 6CAP C90 182 3.965 4.093 0.255 - 6CAP C91 183 3.894 4.139 0.388 - 6CAP C92 184 3.887 4.288 0.401 - 6CAP C93 185 3.974 4.084 0.503 - 6CAP O10 186 3.753 4.096 0.381 - 6CAP C94 187 3.722 3.978 0.324 - 6CAP O11 188 3.802 3.882 0.315 - 6CAP H80 189 4.003 3.990 0.262 - 6CAP H81 190 4.048 4.159 0.229 - 6CAP H82 191 3.897 4.100 0.170 - 6CAP H83 192 3.988 4.328 0.410 - 6CAP H84 193 3.830 4.314 0.491 - 6CAP H85 194 3.839 4.340 0.318 - 6CAP H86 195 3.940 4.130 0.597 - 6CAP H87 196 3.979 3.976 0.514 - 6CAP H88 197 4.079 4.115 0.487 - 4.34825 4.34825 4.34825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104000.0 - 197 - 1TET C1 1 4.318 2.768 -0.211 - 1TET O1 2 4.223 2.744 -0.290 - 1TET C2 3 4.283 2.858 -0.098 - 1TET C3 4 4.373 2.877 0.009 - 1TET C4 5 4.343 2.949 0.124 - 1TET C5 6 4.221 3.014 0.137 - 1TET C6 7 4.193 3.091 0.265 - 1TET C7 8 4.064 3.105 0.318 - 1TET C8 9 4.044 3.197 0.424 - 1TET C9 10 4.145 3.265 0.485 - 1TET O2 11 4.113 3.337 0.599 - 1TET C10 12 4.209 3.437 0.644 - 1TET C11 13 4.271 3.262 0.426 - 1TET C12 14 4.293 3.179 0.319 - 1TET C13 15 3.939 3.040 0.270 - 1TET C14 16 3.924 2.898 0.274 - 1TET C15 17 3.816 2.832 0.218 - 1TET C16 18 3.713 2.906 0.164 - 1TET C17 19 3.724 3.050 0.163 - 1TET C18 20 3.841 3.112 0.210 - 1TET C19 21 3.599 3.134 0.125 - 1TET N1 22 3.624 3.236 0.030 - 1TET C20 23 3.557 3.194 0.257 - 1TET C21 24 4.128 2.998 0.033 - 1TET C22 25 4.155 2.914 -0.079 - 1TET H1 26 4.469 2.825 0.009 - 1TET H2 27 4.425 2.951 0.196 - 1TET H3 28 3.944 3.223 0.459 - 1TET H4 29 4.163 3.492 0.727 - 1TET H5 30 4.217 3.513 0.566 - 1TET H6 31 4.308 3.396 0.664 - 1TET H7 32 4.353 3.323 0.464 - 1TET H8 33 4.394 3.172 0.279 - 1TET H9 34 4.012 2.848 0.312 - 1TET H10 35 3.810 2.725 0.227 - 1TET H11 36 3.634 2.854 0.110 - 1TET H12 37 3.842 3.221 0.220 - 1TET H13 38 3.523 3.062 0.091 - 1TET H14 39 3.691 3.306 0.063 - 1TET H15 40 3.630 3.264 0.298 - 1TET H16 41 3.546 3.109 0.324 - 1TET H17 42 3.463 3.250 0.251 - 1TET H18 43 4.034 3.050 0.039 - 1TET H19 44 4.076 2.909 -0.153 - 2TET C23 45 3.537 3.266 -0.068 - 2TET O3 46 3.437 3.197 -0.086 - 2TET C24 47 3.562 3.366 -0.175 - 2TET C25 48 3.688 3.416 -0.197 - 2TET C26 49 3.720 3.510 -0.293 - 2TET C27 50 3.626 3.558 -0.385 - 2TET C28 51 3.658 3.662 -0.486 - 2TET C29 52 3.770 3.650 -0.571 - 2TET C30 53 3.790 3.750 -0.672 - 2TET C31 54 3.697 3.856 -0.681 - 2TET O4 55 3.696 3.945 -0.785 - 2TET C32 56 3.736 3.902 -0.918 - 2TET C33 57 3.593 3.871 -0.590 - 2TET C34 58 3.576 3.775 -0.495 - 2TET C35 59 3.865 3.537 -0.559 - 2TET C36 60 3.816 3.403 -0.564 - 2TET C37 61 3.905 3.296 -0.561 - 2TET C38 62 4.038 3.319 -0.563 - 2TET C39 63 4.093 3.449 -0.550 - 2TET C40 64 4.006 3.556 -0.554 - 2TET C41 65 4.242 3.477 -0.535 - 2TET N2 66 4.268 3.590 -0.441 - 2TET C42 67 4.298 3.499 -0.671 - 2TET C43 68 3.493 3.503 -0.372 - 2TET C44 69 3.464 3.407 -0.267 - 2TET H20 70 3.762 3.380 -0.127 - 2TET H21 71 3.825 3.536 -0.305 - 2TET H22 72 3.862 3.733 -0.751 - 2TET H23 73 3.823 3.958 -0.953 - 2TET H24 74 3.657 3.926 -0.990 - 2TET H25 75 3.752 3.793 -0.928 - 2TET H26 76 3.521 3.949 -0.613 - 2TET H27 77 3.491 3.779 -0.428 - 2TET H28 78 3.709 3.385 -0.569 - 2TET H29 79 3.872 3.193 -0.558 - 2TET H30 80 4.104 3.235 -0.556 - 2TET H31 81 4.052 3.654 -0.562 - 2TET H32 82 4.277 3.383 -0.491 - 2TET H33 83 4.194 3.610 -0.374 - 2TET H34 84 4.404 3.525 -0.670 - 2TET H35 85 4.243 3.579 -0.722 - 2TET H36 86 4.284 3.408 -0.730 - 2TET H37 87 3.417 3.537 -0.442 - 2TET H38 88 3.363 3.367 -0.259 - 3TET C45 89 4.386 3.615 -0.380 - 3TET O5 90 4.483 3.548 -0.415 - 3TET C46 91 4.396 3.705 -0.261 - 3TET C47 92 4.514 3.733 -0.197 - 3TET C48 93 4.522 3.802 -0.076 - 3TET C49 94 4.405 3.845 -0.010 - 3TET C50 95 4.412 3.914 0.116 - 3TET C51 96 4.345 3.861 0.228 - 3TET C52 97 4.350 3.925 0.359 - 3TET C53 98 4.421 4.048 0.370 - 3TET O6 99 4.429 4.124 0.485 - 3TET C54 100 4.323 4.120 0.581 - 3TET C55 101 4.487 4.099 0.253 - 3TET C56 102 4.489 4.030 0.130 - 3TET C57 103 4.278 3.730 0.224 - 3TET C58 104 4.342 3.612 0.183 - 3TET C59 105 4.273 3.495 0.174 - 3TET C60 106 4.138 3.494 0.208 - 3TET C61 107 4.074 3.604 0.262 - 3TET C62 108 4.145 3.724 0.257 - 3TET C63 109 3.935 3.594 0.316 - 3TET N3 110 3.838 3.654 0.228 - 3TET C64 111 3.930 3.658 0.461 - 3TET C65 112 4.279 3.828 -0.080 - 3TET C66 113 4.275 3.755 -0.201 - 3TET H39 114 4.603 3.687 -0.239 - 3TET H40 115 4.621 3.813 -0.034 - 3TET H41 116 4.302 3.872 0.440 - 3TET H42 117 4.221 4.113 0.541 - 3TET H43 118 4.322 4.214 0.637 - 3TET H44 119 4.338 4.029 0.641 - 3TET H45 120 4.551 4.186 0.255 - 3TET H46 121 4.546 4.066 0.044 - 3TET H47 122 4.445 3.615 0.148 - 3TET H48 123 4.324 3.405 0.142 - 3TET H49 124 4.085 3.400 0.192 - 3TET H50 125 4.091 3.812 0.289 - 3TET H51 126 3.913 3.488 0.325 - 3TET H52 127 3.815 3.751 0.242 - 3TET H53 128 3.983 3.599 0.538 - 3TET H54 129 3.824 3.659 0.482 - 3TET H55 130 3.969 3.760 0.460 - 3TET H56 131 4.191 3.873 -0.035 - 3TET H57 132 4.180 3.732 -0.247 - 4TET C67 133 3.757 3.588 0.142 - 4TET O7 134 3.753 3.469 0.143 - 4TET C68 135 3.664 3.656 0.060 - 4TET C69 136 3.528 3.620 0.069 - 4TET C70 137 3.431 3.682 -0.012 - 4TET C71 138 3.470 3.784 -0.097 - 4TET C72 139 3.369 3.842 -0.186 - 4TET C73 140 3.365 3.978 -0.215 - 4TET C74 141 3.278 4.016 -0.323 - 4TET C75 142 3.197 3.923 -0.396 - 4TET O8 143 3.119 3.967 -0.507 - 4TET C76 144 2.990 3.905 -0.524 - 4TET C77 145 3.199 3.787 -0.360 - 4TET C78 146 3.283 3.751 -0.253 - 4TET C79 147 3.423 4.083 -0.135 - 4TET C80 148 3.492 4.188 -0.199 - 4TET C81 149 3.562 4.284 -0.124 - 4TET C82 150 3.570 4.267 0.014 - 4TET C83 151 3.501 4.168 0.078 - 4TET C84 152 3.421 4.079 0.005 - 4TET C85 153 3.504 4.168 0.224 - 4TET N4 154 3.579 4.054 0.267 - 4TET C86 155 3.370 4.166 0.294 - 4TET C87 156 3.600 3.826 -0.104 - 4TET C88 157 3.695 3.767 -0.021 - 4TET H58 158 3.504 3.534 0.131 - 4TET H59 159 3.328 3.647 -0.004 - 4TET H60 160 3.263 4.119 -0.352 - 4TET H61 161 2.939 3.968 -0.597 - 4TET H62 162 2.943 3.897 -0.425 - 4TET H63 163 2.998 3.804 -0.565 - 4TET H64 164 3.137 3.712 -0.408 - 4TET H65 165 3.288 3.643 -0.237 - 4TET H66 166 3.495 4.190 -0.307 - 4TET H67 167 3.614 4.365 -0.174 - 4TET H68 168 3.634 4.330 0.076 - 4TET H69 169 3.365 4.002 0.057 - 4TET H70 170 3.562 4.256 0.256 - 4TET H71 171 3.523 3.970 0.286 - 4TET H72 172 3.385 4.173 0.402 - 4TET H73 173 3.323 4.069 0.275 - 4TET H74 174 3.299 4.241 0.261 - 4TET H75 175 3.628 3.906 -0.172 - 4TET H76 176 3.798 3.801 -0.024 - 5CAP C89 177 4.461 2.629 -0.338 - 5CAP O9 178 4.447 2.723 -0.234 - 5CAP H77 179 4.418 2.662 -0.434 - 5CAP H78 180 4.408 2.538 -0.311 - 5CAP H79 181 4.567 2.604 -0.352 - 6CAP C90 182 3.921 4.097 0.487 - 6CAP C91 183 3.923 4.156 0.343 - 6CAP C92 184 4.020 4.086 0.249 - 6CAP C93 185 3.970 4.308 0.359 - 6CAP O10 186 3.788 4.149 0.291 - 6CAP C94 187 3.708 4.041 0.303 - 6CAP O11 188 3.751 3.930 0.330 - 6CAP H80 189 3.849 4.152 0.549 - 6CAP H81 190 4.017 4.114 0.536 - 6CAP H82 191 3.904 3.989 0.493 - 6CAP H83 192 4.028 4.145 0.158 - 6CAP H84 193 3.994 3.982 0.227 - 6CAP H85 194 4.122 4.080 0.289 - 6CAP H86 195 3.972 4.356 0.261 - 6CAP H87 196 3.901 4.360 0.425 - 6CAP H88 197 4.066 4.312 0.412 - 4.33215 4.33215 4.33215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112000.0 - 197 - 1TET C1 1 4.217 3.032 0.796 - 1TET O1 2 4.124 2.995 0.861 - 1TET C2 3 4.220 2.989 0.656 - 1TET C3 4 4.111 2.926 0.589 - 1TET C4 5 4.123 2.884 0.456 - 1TET C5 6 4.237 2.910 0.382 - 1TET C6 7 4.250 2.848 0.247 - 1TET C7 8 4.148 2.859 0.141 - 1TET C8 9 4.160 2.771 0.028 - 1TET C9 10 4.273 2.688 0.011 - 1TET O2 11 4.299 2.601 -0.092 - 1TET C10 12 4.195 2.586 -0.193 - 1TET C11 13 4.373 2.691 0.108 - 1TET C12 14 4.364 2.764 0.223 - 1TET C13 15 4.035 2.963 0.140 - 1TET C14 16 4.058 3.087 0.198 - 1TET C15 17 3.955 3.182 0.197 - 1TET C16 18 3.828 3.146 0.140 - 1TET C17 19 3.806 3.025 0.074 - 1TET C18 20 3.913 2.932 0.078 - 1TET C19 21 3.673 2.994 0.004 - 1TET N1 22 3.645 3.102 -0.087 - 1TET C20 23 3.556 2.985 0.103 - 1TET C21 24 4.343 2.979 0.447 - 1TET C22 25 4.335 3.017 0.582 - 1TET H1 26 4.019 2.916 0.646 - 1TET H2 27 4.030 2.844 0.416 - 1TET H3 28 4.086 2.775 -0.053 - 1TET H4 29 4.096 2.578 -0.148 - 1TET H5 30 4.213 2.490 -0.243 - 1TET H6 31 4.196 2.663 -0.269 - 1TET H7 32 4.463 2.632 0.100 - 1TET H8 33 4.441 2.768 0.300 - 1TET H9 34 4.150 3.117 0.244 - 1TET H10 35 3.966 3.275 0.251 - 1TET H11 36 3.748 3.218 0.147 - 1TET H12 37 3.915 2.833 0.037 - 1TET H13 38 3.679 2.899 -0.050 - 1TET H14 39 3.703 3.185 -0.076 - 1TET H15 40 3.567 2.901 0.172 - 1TET H16 41 3.458 2.980 0.056 - 1TET H17 42 3.554 3.075 0.165 - 1TET H18 43 4.440 2.995 0.399 - 1TET H19 44 4.418 3.073 0.623 - 2TET C23 45 3.570 3.086 -0.206 - 2TET O3 46 3.512 2.977 -0.223 - 2TET C24 47 3.569 3.195 -0.303 - 2TET C25 48 3.637 3.314 -0.288 - 2TET C26 49 3.646 3.407 -0.394 - 2TET C27 50 3.572 3.397 -0.510 - 2TET C28 51 3.572 3.507 -0.610 - 2TET C29 52 3.684 3.571 -0.664 - 2TET C30 53 3.660 3.668 -0.760 - 2TET C31 54 3.532 3.699 -0.812 - 2TET O4 55 3.508 3.794 -0.906 - 2TET C32 56 3.613 3.891 -0.935 - 2TET C33 57 3.426 3.631 -0.756 - 2TET C34 58 3.444 3.541 -0.658 - 2TET C35 59 3.824 3.540 -0.641 - 2TET C36 60 3.860 3.404 -0.622 - 2TET C37 61 3.990 3.376 -0.602 - 2TET C38 62 4.090 3.471 -0.579 - 2TET C39 63 4.054 3.606 -0.582 - 2TET C40 64 3.920 3.641 -0.616 - 2TET C41 65 4.166 3.703 -0.572 - 2TET N2 66 4.162 3.760 -0.436 - 2TET C42 67 4.163 3.811 -0.681 - 2TET C43 68 3.503 3.274 -0.525 - 2TET C44 69 3.495 3.182 -0.419 - 2TET H20 70 3.698 3.334 -0.199 - 2TET H21 71 3.712 3.494 -0.384 - 2TET H22 72 3.749 3.711 -0.804 - 2TET H23 73 3.565 3.976 -0.985 - 2TET H24 74 3.691 3.848 -1.000 - 2TET H25 75 3.650 3.924 -0.838 - 2TET H26 76 3.335 3.662 -0.804 - 2TET H27 77 3.358 3.490 -0.614 - 2TET H28 78 3.786 3.326 -0.628 - 2TET H29 79 4.019 3.272 -0.588 - 2TET H30 80 4.187 3.437 -0.544 - 2TET H31 81 3.884 3.743 -0.621 - 2TET H32 82 4.261 3.649 -0.584 - 2TET H33 83 4.076 3.778 -0.383 - 2TET H34 84 4.256 3.868 -0.681 - 2TET H35 85 4.080 3.882 -0.670 - 2TET H36 86 4.153 3.765 -0.780 - 2TET H37 87 3.453 3.246 -0.617 - 2TET H38 88 3.430 3.097 -0.440 - 3TET C45 89 4.277 3.803 -0.371 - 3TET O5 90 4.384 3.800 -0.425 - 3TET C46 91 4.275 3.867 -0.233 - 3TET C47 92 4.162 3.872 -0.157 - 3TET C48 93 4.165 3.927 -0.031 - 3TET C49 94 4.285 3.978 0.023 - 3TET C50 95 4.289 4.023 0.162 - 3TET C51 96 4.264 3.937 0.268 - 3TET C52 97 4.273 3.991 0.402 - 3TET C53 98 4.320 4.121 0.427 - 3TET O6 99 4.329 4.146 0.562 - 3TET C54 100 4.402 4.271 0.584 - 3TET C55 101 4.354 4.202 0.309 - 3TET C56 102 4.336 4.158 0.180 - 3TET C57 103 4.227 3.800 0.253 - 3TET C58 104 4.322 3.708 0.212 - 3TET C59 105 4.293 3.573 0.213 - 3TET C60 106 4.164 3.526 0.245 - 3TET C61 107 4.067 3.625 0.284 - 3TET C62 108 4.100 3.760 0.280 - 3TET C63 109 3.921 3.588 0.322 - 3TET N3 110 3.835 3.652 0.225 - 3TET C64 111 3.891 3.627 0.466 - 3TET C65 112 4.402 3.982 -0.055 - 3TET C66 113 4.397 3.921 -0.181 - 3TET H39 114 4.067 3.825 -0.183 - 3TET H40 115 4.080 3.926 0.038 - 3TET H41 116 4.261 3.929 0.490 - 3TET H42 117 4.408 4.279 0.693 - 3TET H43 118 4.349 4.356 0.541 - 3TET H44 119 4.499 4.260 0.536 - 3TET H45 120 4.388 4.305 0.317 - 3TET H46 121 4.357 4.231 0.102 - 3TET H47 122 4.418 3.739 0.172 - 3TET H48 123 4.370 3.505 0.178 - 3TET H49 124 4.149 3.418 0.242 - 3TET H50 125 4.022 3.829 0.308 - 3TET H51 126 3.911 3.478 0.316 - 3TET H52 127 3.816 3.751 0.239 - 3TET H53 128 3.951 3.570 0.538 - 3TET H54 129 3.785 3.616 0.495 - 3TET H55 130 3.923 3.728 0.491 - 3TET H56 131 4.498 4.011 -0.013 - 3TET H57 132 4.487 3.922 -0.242 - 4TET C67 133 3.779 3.589 0.115 - 4TET O7 134 3.786 3.469 0.106 - 4TET C68 135 3.704 3.675 0.018 - 4TET C69 136 3.599 3.627 -0.057 - 4TET C70 137 3.543 3.711 -0.156 - 4TET C71 138 3.594 3.840 -0.192 - 4TET C72 139 3.549 3.922 -0.302 - 4TET C73 140 3.509 4.054 -0.292 - 4TET C74 141 3.467 4.127 -0.404 - 4TET C75 142 3.449 4.063 -0.527 - 4TET O8 143 3.399 4.135 -0.627 - 4TET C76 144 3.345 4.072 -0.737 - 4TET C77 145 3.484 3.926 -0.536 - 4TET C78 146 3.532 3.854 -0.425 - 4TET C79 147 3.530 4.133 -0.164 - 4TET C80 148 3.602 4.255 -0.176 - 4TET C81 149 3.615 4.334 -0.064 - 4TET C82 150 3.558 4.298 0.061 - 4TET C83 151 3.493 4.172 0.072 - 4TET C84 152 3.476 4.090 -0.042 - 4TET C85 153 3.458 4.131 0.214 - 4TET N4 154 3.538 4.015 0.251 - 4TET C86 155 3.308 4.100 0.223 - 4TET C87 156 3.703 3.883 -0.116 - 4TET C88 157 3.753 3.805 -0.014 - 4TET H58 158 3.560 3.526 -0.044 - 4TET H59 159 3.455 3.669 -0.203 - 4TET H60 160 3.439 4.232 -0.396 - 4TET H61 161 3.423 4.013 -0.788 - 4TET H62 162 3.305 4.144 -0.808 - 4TET H63 163 3.270 4.001 -0.701 - 4TET H64 164 3.470 3.870 -0.627 - 4TET H65 165 3.554 3.748 -0.435 - 4TET H66 166 3.640 4.293 -0.270 - 4TET H67 167 3.675 4.423 -0.075 - 4TET H68 168 3.585 4.361 0.146 - 4TET H69 169 3.416 4.000 -0.035 - 4TET H70 170 3.467 4.211 0.289 - 4TET H71 171 3.521 3.926 0.205 - 4TET H72 172 3.283 4.089 0.330 - 4TET H73 173 3.281 4.005 0.174 - 4TET H74 174 3.246 4.179 0.180 - 4TET H75 175 3.751 3.977 -0.144 - 4TET H76 176 3.835 3.844 0.045 - 5CAP C89 177 4.328 3.130 0.980 - 5CAP O9 178 4.324 3.109 0.845 - 5CAP H77 179 4.401 3.209 1.004 - 5CAP H78 180 4.365 3.040 1.032 - 5CAP H79 181 4.231 3.152 1.025 - 6CAP C90 182 3.884 4.297 0.378 - 6CAP C91 183 3.860 4.145 0.362 - 6CAP C92 184 3.909 4.072 0.492 - 6CAP C93 185 3.943 4.104 0.244 - 6CAP O10 186 3.718 4.143 0.331 - 6CAP C94 187 3.665 4.025 0.293 - 6CAP O11 188 3.723 3.915 0.290 - 6CAP H80 189 3.990 4.318 0.369 - 6CAP H81 190 3.857 4.333 0.478 - 6CAP H82 191 3.834 4.357 0.301 - 6CAP H83 192 4.013 4.094 0.522 - 6CAP H84 193 3.897 3.963 0.489 - 6CAP H85 194 3.847 4.100 0.577 - 6CAP H86 195 3.935 3.997 0.224 - 6CAP H87 196 3.910 4.153 0.152 - 6CAP H88 197 4.049 4.126 0.262 - 4.33699 4.33699 4.33699 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130000.0 - 197 - 1TET C1 1 3.710 2.896 0.612 - 1TET O1 2 3.613 2.836 0.655 - 1TET C2 3 3.808 2.833 0.523 - 1TET C3 4 3.767 2.728 0.431 - 1TET C4 5 3.861 2.676 0.336 - 1TET C5 6 3.987 2.718 0.332 - 1TET C6 7 4.083 2.668 0.233 - 1TET C7 8 4.161 2.752 0.156 - 1TET C8 9 4.248 2.695 0.066 - 1TET C9 10 4.272 2.558 0.054 - 1TET O2 11 4.359 2.508 -0.039 - 1TET C10 12 4.308 2.395 -0.117 - 1TET C11 13 4.200 2.477 0.140 - 1TET C12 14 4.101 2.531 0.228 - 1TET C13 15 4.130 2.896 0.148 - 1TET C14 16 4.233 2.991 0.158 - 1TET C15 17 4.215 3.132 0.142 - 1TET C16 18 4.085 3.180 0.130 - 1TET C17 19 3.972 3.092 0.136 - 1TET C18 20 3.999 2.950 0.138 - 1TET C19 21 3.825 3.134 0.119 - 1TET N1 22 3.817 3.222 -0.002 - 1TET C20 23 3.778 3.211 0.244 - 1TET C21 24 4.031 2.803 0.427 - 1TET C22 25 3.946 2.860 0.528 - 1TET H1 26 3.661 2.703 0.431 - 1TET H2 27 3.821 2.600 0.269 - 1TET H3 28 4.309 2.761 0.005 - 1TET H4 29 4.376 2.359 -0.193 - 1TET H5 30 4.215 2.425 -0.166 - 1TET H6 31 4.292 2.312 -0.047 - 1TET H7 32 4.215 2.371 0.157 - 1TET H8 33 4.049 2.458 0.289 - 1TET H9 34 4.337 2.962 0.174 - 1TET H10 35 4.294 3.206 0.138 - 1TET H11 36 4.062 3.285 0.113 - 1TET H12 37 3.923 2.875 0.123 - 1TET H13 38 3.756 3.050 0.114 - 1TET H14 39 3.851 3.316 0.018 - 1TET H15 40 3.805 3.160 0.336 - 1TET H16 41 3.670 3.229 0.240 - 1TET H17 42 3.839 3.301 0.251 - 1TET H18 43 4.135 2.838 0.419 - 1TET H19 44 3.979 2.929 0.605 - 2TET C23 45 3.737 3.190 -0.114 - 2TET O3 46 3.680 3.084 -0.124 - 2TET C24 47 3.716 3.289 -0.229 - 2TET C25 48 3.764 3.420 -0.225 - 2TET C26 49 3.746 3.513 -0.322 - 2TET C27 50 3.681 3.471 -0.439 - 2TET C28 51 3.653 3.555 -0.558 - 2TET C29 52 3.760 3.599 -0.644 - 2TET C30 53 3.727 3.668 -0.759 - 2TET C31 54 3.593 3.700 -0.791 - 2TET O4 55 3.563 3.763 -0.917 - 2TET C32 56 3.427 3.782 -0.952 - 2TET C33 57 3.494 3.664 -0.699 - 2TET C34 58 3.520 3.593 -0.587 - 2TET C35 59 3.905 3.570 -0.622 - 2TET C36 60 3.951 3.445 -0.578 - 2TET C37 61 4.081 3.425 -0.541 - 2TET C38 62 4.176 3.526 -0.561 - 2TET C39 63 4.139 3.648 -0.614 - 2TET C40 64 4.001 3.669 -0.630 - 2TET C41 65 4.236 3.756 -0.633 - 2TET N2 66 4.241 3.843 -0.520 - 2TET C42 67 4.205 3.842 -0.758 - 2TET C43 68 3.622 3.342 -0.442 - 2TET C44 69 3.640 3.252 -0.342 - 2TET H20 70 3.818 3.454 -0.137 - 2TET H21 71 3.783 3.614 -0.307 - 2TET H22 72 3.800 3.699 -0.834 - 2TET H23 73 3.417 3.820 -1.054 - 2TET H24 74 3.375 3.848 -0.882 - 2TET H25 75 3.372 3.687 -0.946 - 2TET H26 76 3.386 3.684 -0.709 - 2TET H27 77 3.436 3.562 -0.526 - 2TET H28 78 3.886 3.359 -0.562 - 2TET H29 79 4.112 3.324 -0.517 - 2TET H30 80 4.280 3.504 -0.537 - 2TET H31 81 3.962 3.765 -0.658 - 2TET H32 82 4.332 3.708 -0.656 - 2TET H33 83 4.180 3.808 -0.445 - 2TET H34 84 4.109 3.893 -0.756 - 2TET H35 85 4.201 3.774 -0.844 - 2TET H36 86 4.288 3.910 -0.779 - 2TET H37 87 3.567 3.309 -0.529 - 2TET H38 88 3.591 3.156 -0.357 - 3TET C45 89 4.350 3.915 -0.470 - 3TET O5 90 4.442 3.941 -0.552 - 3TET C46 91 4.351 3.974 -0.338 - 3TET C47 92 4.243 3.957 -0.250 - 3TET C48 93 4.254 4.010 -0.117 - 3TET C49 94 4.362 4.088 -0.079 - 3TET C50 95 4.363 4.148 0.060 - 3TET C51 96 4.346 4.066 0.173 - 3TET C52 97 4.341 4.124 0.301 - 3TET C53 98 4.352 4.269 0.319 - 3TET O6 99 4.347 4.315 0.451 - 3TET C54 100 4.361 4.461 0.468 - 3TET C55 101 4.370 4.354 0.206 - 3TET C56 102 4.374 4.290 0.079 - 3TET C57 103 4.338 3.916 0.165 - 3TET C58 104 4.433 3.846 0.092 - 3TET C59 105 4.429 3.708 0.094 - 3TET C60 106 4.331 3.640 0.164 - 3TET C61 107 4.214 3.704 0.211 - 3TET C62 108 4.226 3.841 0.212 - 3TET C63 109 4.088 3.633 0.259 - 3TET N3 110 3.975 3.688 0.182 - 3TET C64 111 4.059 3.658 0.407 - 3TET C65 112 4.464 4.111 -0.171 - 3TET C66 113 4.454 4.058 -0.298 - 3TET H39 114 4.155 3.904 -0.286 - 3TET H40 115 4.166 3.995 -0.054 - 3TET H41 116 4.325 4.054 0.382 - 3TET H42 117 4.461 4.491 0.433 - 3TET H43 118 4.341 4.501 0.568 - 3TET H44 119 4.284 4.514 0.410 - 3TET H45 120 4.384 4.460 0.218 - 3TET H46 121 4.378 4.363 -0.002 - 3TET H47 122 4.521 3.892 0.048 - 3TET H48 123 4.508 3.653 0.047 - 3TET H49 124 4.330 3.532 0.168 - 3TET H50 125 4.143 3.901 0.248 - 3TET H51 126 4.106 3.526 0.248 - 3TET H52 127 3.944 3.782 0.209 - 3TET H53 128 4.127 3.599 0.468 - 3TET H54 129 3.959 3.632 0.443 - 3TET H55 130 4.075 3.764 0.430 - 3TET H56 131 4.543 4.180 -0.147 - 3TET H57 132 4.534 4.094 -0.362 - 4TET C67 133 3.884 3.606 0.116 - 4TET O7 134 3.913 3.486 0.106 - 4TET C68 135 3.774 3.663 0.042 - 4TET C69 136 3.651 3.588 0.035 - 4TET C70 137 3.549 3.636 -0.052 - 4TET C71 138 3.560 3.760 -0.116 - 4TET C72 139 3.447 3.807 -0.206 - 4TET C73 140 3.404 3.944 -0.199 - 4TET C74 141 3.304 3.984 -0.291 - 4TET C75 142 3.233 3.898 -0.364 - 4TET O8 143 3.128 3.951 -0.433 - 4TET C76 144 3.056 3.864 -0.525 - 4TET C77 145 3.265 3.763 -0.366 - 4TET C78 146 3.378 3.725 -0.292 - 4TET C79 147 3.449 4.047 -0.109 - 4TET C80 148 3.484 4.172 -0.158 - 4TET C81 149 3.528 4.270 -0.074 - 4TET C82 150 3.537 4.249 0.063 - 4TET C83 151 3.513 4.124 0.115 - 4TET C84 152 3.467 4.020 0.025 - 4TET C85 153 3.539 4.096 0.258 - 4TET N4 154 3.636 3.995 0.258 - 4TET C86 155 3.418 4.041 0.331 - 4TET C87 156 3.680 3.838 -0.097 - 4TET C88 157 3.784 3.791 -0.020 - 4TET H58 158 3.633 3.493 0.085 - 4TET H59 159 3.458 3.581 -0.075 - 4TET H60 160 3.284 4.090 -0.289 - 4TET H61 161 3.123 3.803 -0.585 - 4TET H62 162 2.986 3.918 -0.590 - 4TET H63 163 3.003 3.790 -0.464 - 4TET H64 164 3.208 3.699 -0.434 - 4TET H65 165 3.410 3.621 -0.297 - 4TET H66 166 3.471 4.208 -0.259 - 4TET H67 167 3.542 4.372 -0.111 - 4TET H68 168 3.561 4.336 0.124 - 4TET H69 169 3.449 3.920 0.064 - 4TET H70 170 3.573 4.189 0.303 - 4TET H71 171 3.632 3.919 0.190 - 4TET H72 172 3.404 3.933 0.321 - 4TET H73 173 3.323 4.088 0.302 - 4TET H74 174 3.433 4.052 0.439 - 4TET H75 175 3.696 3.938 -0.139 - 4TET H76 176 3.876 3.849 -0.011 - 5CAP C89 177 3.637 3.105 0.694 - 5CAP O9 178 3.732 3.027 0.628 - 5CAP H77 179 3.576 3.157 0.621 - 5CAP H78 180 3.692 3.174 0.760 - 5CAP H79 181 3.571 3.046 0.758 - 6CAP C90 182 3.869 4.284 0.532 - 6CAP C91 183 3.903 4.173 0.429 - 6CAP C92 184 4.010 4.082 0.487 - 6CAP C93 185 3.965 4.233 0.301 - 6CAP O10 186 3.774 4.115 0.404 - 6CAP C94 187 3.757 4.009 0.317 - 6CAP O11 188 3.847 3.931 0.285 - 6CAP H80 189 3.953 4.351 0.553 - 6CAP H81 190 3.841 4.235 0.625 - 6CAP H82 191 3.792 4.352 0.493 - 6CAP H83 192 3.965 4.034 0.575 - 6CAP H84 193 4.101 4.134 0.520 - 6CAP H85 194 4.042 4.008 0.413 - 6CAP H86 195 4.054 4.291 0.327 - 6CAP H87 196 3.992 4.155 0.230 - 6CAP H88 197 3.885 4.291 0.253 - 4.33434 4.33434 4.33434 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132000.0 - 197 - 1TET C1 1 3.728 3.014 0.672 - 1TET O1 2 3.611 2.977 0.674 - 1TET C2 3 3.812 2.929 0.579 - 1TET C3 4 3.751 2.821 0.520 - 1TET C4 5 3.836 2.730 0.447 - 1TET C5 6 3.972 2.755 0.427 - 1TET C6 7 4.062 2.664 0.346 - 1TET C7 8 4.148 2.710 0.235 - 1TET C8 9 4.235 2.615 0.179 - 1TET C9 10 4.233 2.482 0.221 - 1TET O2 11 4.320 2.396 0.155 - 1TET C10 12 4.391 2.289 0.226 - 1TET C11 13 4.147 2.444 0.321 - 1TET C12 14 4.063 2.531 0.376 - 1TET C13 15 4.143 2.846 0.172 - 1TET C14 16 4.264 2.912 0.135 - 1TET C15 17 4.249 3.034 0.064 - 1TET C16 18 4.123 3.081 0.037 - 1TET C17 19 4.007 3.015 0.077 - 1TET C18 20 4.018 2.900 0.152 - 1TET C19 21 3.869 3.053 0.025 - 1TET N1 22 3.880 3.141 -0.096 - 1TET C20 23 3.809 3.142 0.127 - 1TET C21 24 4.027 2.865 0.496 - 1TET C22 25 3.949 2.955 0.566 - 1TET H1 26 3.645 2.808 0.532 - 1TET H2 27 3.797 2.644 0.393 - 1TET H3 28 4.292 2.643 0.092 - 1TET H4 29 4.476 2.263 0.162 - 1TET H5 30 4.329 2.202 0.250 - 1TET H6 31 4.430 2.335 0.318 - 1TET H7 32 4.145 2.340 0.354 - 1TET H8 33 4.009 2.499 0.464 - 1TET H9 34 4.361 2.866 0.155 - 1TET H10 35 4.340 3.088 0.038 - 1TET H11 36 4.123 3.179 -0.007 - 1TET H12 37 3.935 2.839 0.184 - 1TET H13 38 3.811 2.962 0.004 - 1TET H14 39 3.901 3.240 -0.080 - 1TET H15 40 3.820 3.094 0.225 - 1TET H16 41 3.701 3.152 0.111 - 1TET H17 42 3.858 3.240 0.135 - 1TET H18 43 4.134 2.883 0.487 - 1TET H19 44 4.007 3.038 0.605 - 2TET C23 45 3.801 3.118 -0.210 - 2TET O3 46 3.737 3.014 -0.211 - 2TET C24 47 3.787 3.217 -0.313 - 2TET C25 48 3.873 3.328 -0.320 - 2TET C26 49 3.839 3.434 -0.407 - 2TET C27 50 3.735 3.427 -0.497 - 2TET C28 51 3.688 3.549 -0.578 - 2TET C29 52 3.775 3.630 -0.661 - 2TET C30 53 3.720 3.731 -0.735 - 2TET C31 54 3.586 3.762 -0.738 - 2TET O4 55 3.544 3.852 -0.829 - 2TET C32 56 3.409 3.906 -0.823 - 2TET C33 57 3.500 3.687 -0.650 - 2TET C34 58 3.554 3.581 -0.576 - 2TET C35 59 3.921 3.600 -0.671 - 2TET C36 60 3.976 3.468 -0.682 - 2TET C37 61 4.116 3.451 -0.691 - 2TET C38 62 4.196 3.564 -0.700 - 2TET C39 63 4.146 3.690 -0.689 - 2TET C40 64 4.009 3.706 -0.665 - 2TET C41 65 4.232 3.810 -0.695 - 2TET N2 66 4.231 3.884 -0.570 - 2TET C42 67 4.194 3.912 -0.807 - 2TET C43 68 3.659 3.309 -0.500 - 2TET C44 69 3.690 3.213 -0.407 - 2TET H20 70 3.949 3.341 -0.243 - 2TET H21 71 3.891 3.528 -0.401 - 2TET H22 72 3.781 3.780 -0.810 - 2TET H23 73 3.383 3.941 -0.923 - 2TET H24 74 3.397 3.985 -0.750 - 2TET H25 75 3.339 3.829 -0.788 - 2TET H26 76 3.398 3.719 -0.631 - 2TET H27 77 3.488 3.527 -0.508 - 2TET H28 78 3.912 3.379 -0.684 - 2TET H29 79 4.160 3.353 -0.685 - 2TET H30 80 4.304 3.549 -0.712 - 2TET H31 81 3.968 3.807 -0.659 - 2TET H32 82 4.335 3.777 -0.714 - 2TET H33 83 4.156 3.868 -0.503 - 2TET H34 84 4.163 3.864 -0.900 - 2TET H35 85 4.275 3.979 -0.834 - 2TET H36 86 4.110 3.974 -0.774 - 2TET H37 87 3.576 3.300 -0.568 - 2TET H38 88 3.625 3.125 -0.411 - 3TET C45 89 4.321 3.969 -0.512 - 3TET O5 90 4.426 3.980 -0.577 - 3TET C46 91 4.316 4.014 -0.370 - 3TET C47 92 4.205 3.976 -0.286 - 3TET C48 93 4.215 4.015 -0.151 - 3TET C49 94 4.318 4.089 -0.097 - 3TET C50 95 4.319 4.127 0.042 - 3TET C51 96 4.320 4.034 0.146 - 3TET C52 97 4.320 4.078 0.281 - 3TET C53 98 4.325 4.215 0.309 - 3TET O6 99 4.342 4.241 0.440 - 3TET C54 100 4.337 4.378 0.486 - 3TET C55 101 4.315 4.309 0.207 - 3TET C56 102 4.315 4.263 0.073 - 3TET C57 103 4.307 3.891 0.119 - 3TET C58 104 4.400 3.821 0.031 - 3TET C59 105 4.378 3.682 0.013 - 3TET C60 106 4.283 3.613 0.087 - 3TET C61 107 4.185 3.678 0.160 - 3TET C62 108 4.210 3.814 0.188 - 3TET C63 109 4.066 3.593 0.208 - 3TET N3 110 3.938 3.638 0.146 - 3TET C64 111 4.048 3.610 0.361 - 3TET C65 112 4.413 4.133 -0.181 - 3TET C66 113 4.417 4.095 -0.317 - 3TET H39 114 4.121 3.919 -0.325 - 3TET H40 115 4.139 3.987 -0.079 - 3TET H41 116 4.317 4.013 0.368 - 3TET H42 117 4.352 4.391 0.594 - 3TET H43 118 4.235 4.411 0.467 - 3TET H44 119 4.408 4.438 0.428 - 3TET H45 120 4.308 4.415 0.229 - 3TET H46 121 4.316 4.339 -0.005 - 3TET H47 122 4.472 3.879 -0.025 - 3TET H48 123 4.449 3.629 -0.048 - 3TET H49 124 4.281 3.505 0.077 - 3TET H50 125 4.139 3.865 0.253 - 3TET H51 126 4.091 3.491 0.181 - 3TET H52 127 3.904 3.731 0.175 - 3TET H53 128 4.011 3.708 0.391 - 3TET H54 129 4.137 3.590 0.421 - 3TET H55 130 3.979 3.531 0.396 - 3TET H56 131 4.485 4.207 -0.148 - 3TET H57 132 4.502 4.121 -0.378 - 4TET C67 133 3.880 3.585 0.036 - 4TET O7 134 3.918 3.477 -0.008 - 4TET C68 135 3.775 3.665 -0.033 - 4TET C69 136 3.669 3.600 -0.103 - 4TET C70 137 3.563 3.674 -0.161 - 4TET C71 138 3.561 3.809 -0.167 - 4TET C72 139 3.450 3.885 -0.229 - 4TET C73 140 3.400 4.008 -0.181 - 4TET C74 141 3.291 4.072 -0.251 - 4TET C75 142 3.232 4.015 -0.368 - 4TET O8 143 3.132 4.070 -0.441 - 4TET C76 144 3.045 4.156 -0.365 - 4TET C77 145 3.286 3.897 -0.414 - 4TET C78 146 3.387 3.831 -0.344 - 4TET C79 147 3.445 4.076 -0.062 - 4TET C80 148 3.497 4.209 -0.064 - 4TET C81 149 3.532 4.270 0.058 - 4TET C82 150 3.515 4.206 0.179 - 4TET C83 151 3.489 4.070 0.183 - 4TET C84 152 3.455 4.005 0.059 - 4TET C85 153 3.508 3.991 0.309 - 4TET N4 154 3.621 3.908 0.275 - 4TET C86 155 3.380 3.917 0.350 - 4TET C87 156 3.678 3.877 -0.113 - 4TET C88 157 3.777 3.808 -0.038 - 4TET H58 158 3.657 3.493 -0.101 - 4TET H59 159 3.473 3.620 -0.187 - 4TET H60 160 3.251 4.158 -0.199 - 4TET H61 161 2.946 4.159 -0.413 - 4TET H62 162 3.082 4.259 -0.358 - 4TET H63 163 3.044 4.129 -0.259 - 4TET H64 164 3.251 3.848 -0.505 - 4TET H65 165 3.433 3.741 -0.383 - 4TET H66 166 3.510 4.256 -0.161 - 4TET H67 167 3.552 4.376 0.052 - 4TET H68 168 3.534 4.252 0.276 - 4TET H69 169 3.421 3.903 0.060 - 4TET H70 170 3.522 4.059 0.393 - 4TET H71 171 3.613 3.808 0.253 - 4TET H72 172 3.290 3.978 0.353 - 4TET H73 173 3.404 3.868 0.444 - 4TET H74 174 3.359 3.834 0.281 - 4TET H75 175 3.685 3.984 -0.125 - 4TET H76 176 3.857 3.867 0.006 - 5CAP C89 177 3.684 3.201 0.804 - 5CAP O9 178 3.782 3.115 0.744 - 5CAP H77 179 3.607 3.225 0.728 - 5CAP H78 180 3.734 3.287 0.847 - 5CAP H79 181 3.635 3.150 0.887 - 6CAP C90 182 3.859 4.279 0.381 - 6CAP C91 183 3.900 4.138 0.354 - 6CAP C92 184 3.986 4.074 0.466 - 6CAP C93 185 3.976 4.133 0.218 - 6CAP O10 186 3.767 4.077 0.340 - 6CAP C94 187 3.746 3.960 0.294 - 6CAP O11 188 3.832 3.877 0.272 - 6CAP H80 189 3.804 4.293 0.475 - 6CAP H81 190 3.793 4.320 0.305 - 6CAP H82 191 3.949 4.341 0.377 - 6CAP H83 192 3.932 4.086 0.562 - 6CAP H84 193 4.081 4.126 0.481 - 6CAP H85 194 4.003 3.967 0.449 - 6CAP H86 195 3.918 4.185 0.142 - 6CAP H87 196 4.071 4.186 0.229 - 6CAP H88 197 3.999 4.029 0.192 - 4.32639 4.32639 4.32639 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150000.0 - 197 - 1TET C1 1 3.722 2.842 0.640 - 1TET O1 2 3.622 2.770 0.631 - 1TET C2 3 3.828 2.803 0.551 - 1TET C3 4 3.833 2.683 0.479 - 1TET C4 5 3.946 2.639 0.402 - 1TET C5 6 4.052 2.733 0.380 - 1TET C6 7 4.170 2.699 0.290 - 1TET C7 8 4.224 2.785 0.191 - 1TET C8 9 4.323 2.732 0.109 - 1TET C9 10 4.376 2.606 0.126 - 1TET O2 11 4.483 2.571 0.042 - 1TET C10 12 4.566 2.456 0.077 - 1TET C11 13 4.329 2.529 0.224 - 1TET C12 14 4.222 2.571 0.306 - 1TET C13 15 4.167 2.918 0.170 - 1TET C14 16 4.262 3.022 0.159 - 1TET C15 17 4.212 3.152 0.145 - 1TET C16 18 4.077 3.179 0.133 - 1TET C17 19 3.981 3.077 0.141 - 1TET C18 20 4.030 2.942 0.156 - 1TET C19 21 3.836 3.104 0.138 - 1TET N1 22 3.795 3.182 0.020 - 1TET C20 23 3.790 3.159 0.267 - 1TET C21 24 4.049 2.850 0.448 - 1TET C22 25 3.951 2.875 0.539 - 1TET H1 26 3.742 2.623 0.475 - 1TET H2 27 3.949 2.545 0.348 - 1TET H3 28 4.370 2.796 0.034 - 1TET H4 29 4.665 2.455 0.033 - 1TET H5 30 4.523 2.360 0.044 - 1TET H6 31 4.580 2.455 0.185 - 1TET H7 32 4.365 2.428 0.241 - 1TET H8 33 4.180 2.502 0.379 - 1TET H9 34 4.370 3.019 0.165 - 1TET H10 35 4.272 3.242 0.138 - 1TET H11 36 4.048 3.284 0.125 - 1TET H12 37 3.962 2.858 0.159 - 1TET H13 38 3.792 3.005 0.126 - 1TET H14 39 3.808 3.282 0.028 - 1TET H15 40 3.832 3.258 0.284 - 1TET H16 41 3.821 3.089 0.345 - 1TET H17 42 3.681 3.152 0.266 - 1TET H18 43 4.130 2.922 0.444 - 1TET H19 44 3.951 2.961 0.607 - 2TET C23 45 3.730 3.134 -0.095 - 2TET O3 46 3.692 3.022 -0.100 - 2TET C24 47 3.708 3.225 -0.216 - 2TET C25 48 3.760 3.359 -0.226 - 2TET C26 49 3.732 3.439 -0.336 - 2TET C27 50 3.653 3.389 -0.442 - 2TET C28 51 3.601 3.478 -0.543 - 2TET C29 52 3.690 3.545 -0.630 - 2TET C30 53 3.632 3.632 -0.726 - 2TET C31 54 3.495 3.648 -0.737 - 2TET O4 55 3.440 3.735 -0.825 - 2TET C32 56 3.512 3.761 -0.946 - 2TET C33 57 3.409 3.574 -0.649 - 2TET C34 58 3.457 3.495 -0.551 - 2TET C35 59 3.841 3.519 -0.635 - 2TET C36 60 3.903 3.396 -0.633 - 2TET C37 61 4.046 3.384 -0.656 - 2TET C38 62 4.120 3.499 -0.679 - 2TET C39 63 4.062 3.625 -0.671 - 2TET C40 64 3.924 3.630 -0.635 - 2TET C41 65 4.148 3.745 -0.692 - 2TET N2 66 4.150 3.821 -0.567 - 2TET C42 67 4.111 3.833 -0.809 - 2TET C43 68 3.609 3.260 -0.437 - 2TET C44 69 3.636 3.174 -0.327 - 2TET H20 70 3.818 3.384 -0.139 - 2TET H21 71 3.772 3.539 -0.346 - 2TET H22 72 3.700 3.694 -0.783 - 2TET H23 73 3.457 3.825 -1.016 - 2TET H24 74 3.542 3.665 -0.988 - 2TET H25 75 3.600 3.820 -0.919 - 2TET H26 76 3.301 3.589 -0.658 - 2TET H27 77 3.398 3.450 -0.473 - 2TET H28 78 3.849 3.302 -0.628 - 2TET H29 79 4.091 3.286 -0.643 - 2TET H30 80 4.224 3.490 -0.711 - 2TET H31 81 3.882 3.730 -0.639 - 2TET H32 82 4.252 3.715 -0.708 - 2TET H33 83 4.095 3.786 -0.490 - 2TET H34 84 4.020 3.891 -0.789 - 2TET H35 85 4.087 3.766 -0.893 - 2TET H36 86 4.194 3.892 -0.847 - 2TET H37 87 3.554 3.223 -0.523 - 2TET H38 88 3.596 3.072 -0.333 - 3TET C45 89 4.259 3.901 -0.539 - 3TET O5 90 4.345 3.927 -0.621 - 3TET C46 91 4.267 3.963 -0.404 - 3TET C47 92 4.172 3.931 -0.303 - 3TET C48 93 4.178 3.984 -0.176 - 3TET C49 94 4.282 4.063 -0.130 - 3TET C50 95 4.302 4.097 0.014 - 3TET C51 96 4.282 3.999 0.117 - 3TET C52 97 4.294 4.042 0.250 - 3TET C53 98 4.324 4.174 0.286 - 3TET O6 99 4.321 4.194 0.420 - 3TET C54 100 4.358 4.323 0.472 - 3TET C55 101 4.349 4.267 0.181 - 3TET C56 102 4.337 4.228 0.046 - 3TET C57 103 4.257 3.855 0.102 - 3TET C58 104 4.326 3.777 0.007 - 3TET C59 105 4.306 3.637 0.007 - 3TET C60 106 4.200 3.583 0.075 - 3TET C61 107 4.121 3.666 0.159 - 3TET C62 108 4.148 3.800 0.173 - 3TET C63 109 4.006 3.599 0.231 - 3TET N3 110 3.883 3.663 0.176 - 3TET C64 111 4.006 3.620 0.377 - 3TET C65 112 4.378 4.097 -0.226 - 3TET C66 113 4.365 4.050 -0.362 - 3TET H39 114 4.089 3.865 -0.327 - 3TET H40 115 4.098 3.955 -0.109 - 3TET H41 116 4.290 3.973 0.334 - 3TET H42 117 4.451 4.356 0.427 - 3TET H43 118 4.366 4.308 0.580 - 3TET H44 119 4.287 4.402 0.447 - 3TET H45 120 4.382 4.368 0.202 - 3TET H46 121 4.343 4.303 -0.031 - 3TET H47 122 4.414 3.818 -0.043 - 3TET H48 123 4.375 3.574 -0.051 - 3TET H49 124 4.189 3.475 0.073 - 3TET H50 125 4.085 3.861 0.237 - 3TET H51 126 4.008 3.493 0.205 - 3TET H52 127 3.874 3.765 0.178 - 3TET H53 128 4.107 3.593 0.410 - 3TET H54 129 3.931 3.565 0.432 - 3TET H55 130 3.980 3.726 0.389 - 3TET H56 131 4.467 4.157 -0.214 - 3TET H57 132 4.443 4.078 -0.434 - 4TET C67 133 3.790 3.608 0.090 - 4TET O7 134 3.790 3.485 0.074 - 4TET C68 135 3.716 3.688 -0.009 - 4TET C69 136 3.600 3.645 -0.076 - 4TET C70 137 3.535 3.734 -0.163 - 4TET C71 138 3.578 3.867 -0.183 - 4TET C72 139 3.498 3.965 -0.270 - 4TET C73 140 3.476 4.101 -0.242 - 4TET C74 141 3.404 4.179 -0.335 - 4TET C75 142 3.364 4.123 -0.455 - 4TET O8 143 3.302 4.198 -0.554 - 4TET C76 144 3.235 4.324 -0.534 - 4TET C77 145 3.384 3.989 -0.484 - 4TET C78 146 3.452 3.912 -0.392 - 4TET C79 147 3.518 4.167 -0.117 - 4TET C80 148 3.591 4.281 -0.130 - 4TET C81 149 3.662 4.337 -0.029 - 4TET C82 150 3.638 4.287 0.097 - 4TET C83 151 3.564 4.173 0.119 - 4TET C84 152 3.505 4.107 0.013 - 4TET C85 153 3.540 4.127 0.256 - 4TET N4 154 3.626 4.014 0.283 - 4TET C86 155 3.394 4.098 0.284 - 4TET C87 156 3.695 3.900 -0.127 - 4TET C88 157 3.756 3.822 -0.033 - 4TET H58 158 3.570 3.540 -0.070 - 4TET H59 159 3.442 3.705 -0.213 - 4TET H60 160 3.390 4.285 -0.314 - 4TET H61 161 3.178 4.329 -0.442 - 4TET H62 162 3.165 4.351 -0.614 - 4TET H63 163 3.306 4.406 -0.521 - 4TET H64 164 3.344 3.958 -0.581 - 4TET H65 165 3.475 3.807 -0.415 - 4TET H66 166 3.601 4.330 -0.227 - 4TET H67 167 3.727 4.421 -0.050 - 4TET H68 168 3.675 4.350 0.176 - 4TET H69 169 3.436 4.025 0.029 - 4TET H70 170 3.571 4.201 0.330 - 4TET H71 171 3.630 3.949 0.205 - 4TET H72 172 3.330 4.179 0.251 - 4TET H73 173 3.379 4.095 0.392 - 4TET H74 174 3.363 4.008 0.230 - 4TET H75 175 3.736 3.998 -0.152 - 4TET H76 176 3.846 3.857 0.017 - 5CAP C89 177 3.625 2.987 0.803 - 5CAP O9 178 3.745 2.934 0.732 - 5CAP H77 179 3.659 3.027 0.900 - 5CAP H78 180 3.555 2.907 0.821 - 5CAP H79 181 3.591 3.071 0.742 - 6CAP C90 182 3.861 4.016 0.612 - 6CAP C91 183 3.888 4.123 0.508 - 6CAP C92 184 4.026 4.104 0.452 - 6CAP C93 185 3.890 4.257 0.585 - 6CAP O10 186 3.777 4.137 0.419 - 6CAP C94 187 3.747 4.027 0.345 - 6CAP O11 188 3.823 3.938 0.309 - 6CAP H80 189 3.754 4.015 0.636 - 6CAP H81 190 3.926 4.034 0.698 - 6CAP H82 191 3.883 3.920 0.564 - 6CAP H83 192 4.102 4.118 0.529 - 6CAP H84 193 4.032 4.172 0.366 - 6CAP H85 194 4.041 4.004 0.409 - 6CAP H86 195 3.905 4.333 0.508 - 6CAP H87 196 3.798 4.275 0.643 - 6CAP H88 197 3.977 4.268 0.649 - 4.32749 4.32749 4.32749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152000.0 - 197 - 1TET C1 1 4.096 2.562 0.763 - 1TET O1 2 4.172 2.465 0.778 - 1TET C2 3 4.121 2.648 0.642 - 1TET C3 4 4.222 2.615 0.553 - 1TET C4 5 4.243 2.687 0.439 - 1TET C5 6 4.175 2.806 0.408 - 1TET C6 7 4.226 2.889 0.297 - 1TET C7 8 4.145 2.957 0.202 - 1TET C8 9 4.201 3.039 0.107 - 1TET C9 10 4.338 3.070 0.101 - 1TET O2 11 4.375 3.162 0.007 - 1TET C10 12 4.513 3.184 -0.009 - 1TET C11 13 4.419 3.017 0.206 - 1TET C12 14 4.367 2.916 0.289 - 1TET C13 15 3.998 2.941 0.192 - 1TET C14 16 3.942 2.810 0.181 - 1TET C15 17 3.802 2.788 0.161 - 1TET C16 18 3.718 2.897 0.152 - 1TET C17 19 3.770 3.027 0.157 - 1TET C18 20 3.907 3.046 0.176 - 1TET C19 21 3.673 3.142 0.148 - 1TET N1 22 3.685 3.213 0.023 - 1TET C20 23 3.677 3.233 0.260 - 1TET C21 24 4.072 2.843 0.496 - 1TET C22 25 4.044 2.765 0.612 - 1TET H1 26 4.272 2.519 0.566 - 1TET H2 27 4.324 2.661 0.372 - 1TET H3 28 4.134 3.085 0.035 - 1TET H4 29 4.538 3.231 -0.105 - 1TET H5 30 4.580 3.101 0.010 - 1TET H6 31 4.544 3.259 0.064 - 1TET H7 32 4.526 3.037 0.202 - 1TET H8 33 4.435 2.863 0.357 - 1TET H9 34 4.010 2.726 0.183 - 1TET H10 35 3.763 2.690 0.138 - 1TET H11 36 3.614 2.875 0.129 - 1TET H12 37 3.957 3.143 0.176 - 1TET H13 38 3.573 3.095 0.153 - 1TET H14 39 3.717 3.310 0.023 - 1TET H15 40 3.766 3.291 0.283 - 1TET H16 41 3.652 3.167 0.344 - 1TET H17 42 3.591 3.301 0.257 - 1TET H18 43 4.011 2.928 0.469 - 1TET H19 44 3.960 2.793 0.675 - 2TET C23 45 3.627 3.176 -0.098 - 2TET O3 46 3.572 3.064 -0.100 - 2TET C24 47 3.629 3.264 -0.221 - 2TET C25 48 3.689 3.388 -0.226 - 2TET C26 49 3.672 3.475 -0.330 - 2TET C27 50 3.599 3.437 -0.444 - 2TET C28 51 3.583 3.529 -0.552 - 2TET C29 52 3.683 3.572 -0.645 - 2TET C30 53 3.647 3.660 -0.740 - 2TET C31 54 3.514 3.701 -0.759 - 2TET O4 55 3.478 3.795 -0.853 - 2TET C32 56 3.560 3.826 -0.968 - 2TET C33 57 3.411 3.648 -0.683 - 2TET C34 58 3.452 3.569 -0.570 - 2TET C35 59 3.819 3.521 -0.645 - 2TET C36 60 3.858 3.384 -0.634 - 2TET C37 61 3.991 3.343 -0.637 - 2TET C38 62 4.088 3.440 -0.649 - 2TET C39 63 4.060 3.575 -0.656 - 2TET C40 64 3.924 3.608 -0.654 - 2TET C41 65 4.175 3.674 -0.665 - 2TET N2 66 4.186 3.751 -0.540 - 2TET C42 67 4.151 3.757 -0.794 - 2TET C43 68 3.545 3.308 -0.445 - 2TET C44 69 3.564 3.218 -0.338 - 2TET H20 70 3.746 3.419 -0.138 - 2TET H21 71 3.710 3.576 -0.326 - 2TET H22 72 3.724 3.695 -0.808 - 2TET H23 73 3.509 3.895 -1.034 - 2TET H24 74 3.596 3.740 -1.026 - 2TET H25 75 3.653 3.878 -0.942 - 2TET H26 76 3.305 3.667 -0.699 - 2TET H27 77 3.372 3.528 -0.510 - 2TET H28 78 3.777 3.312 -0.630 - 2TET H29 79 4.016 3.237 -0.640 - 2TET H30 80 4.193 3.408 -0.653 - 2TET H31 81 3.900 3.712 -0.665 - 2TET H32 82 4.260 3.605 -0.677 - 2TET H33 83 4.111 3.737 -0.472 - 2TET H34 84 4.130 3.694 -0.881 - 2TET H35 85 4.245 3.810 -0.812 - 2TET H36 86 4.070 3.829 -0.777 - 2TET H37 87 3.475 3.282 -0.524 - 2TET H38 88 3.524 3.117 -0.340 - 3TET C45 89 4.303 3.802 -0.487 - 3TET O5 90 4.400 3.800 -0.559 - 3TET C46 91 4.308 3.841 -0.344 - 3TET C47 92 4.198 3.837 -0.261 - 3TET C48 93 4.196 3.870 -0.120 - 3TET C49 94 4.315 3.923 -0.068 - 3TET C50 95 4.319 3.974 0.072 - 3TET C51 96 4.273 3.900 0.181 - 3TET C52 97 4.282 3.954 0.307 - 3TET C53 98 4.322 4.080 0.325 - 3TET O6 99 4.321 4.132 0.450 - 3TET C54 100 4.453 4.169 0.500 - 3TET C55 101 4.370 4.156 0.221 - 3TET C56 102 4.367 4.109 0.088 - 3TET C57 103 4.222 3.767 0.174 - 3TET C58 104 4.292 3.659 0.117 - 3TET C59 105 4.232 3.527 0.116 - 3TET C60 106 4.102 3.503 0.175 - 3TET C61 107 4.036 3.610 0.233 - 3TET C62 108 4.098 3.737 0.234 - 3TET C63 109 3.895 3.594 0.286 - 3TET N3 110 3.802 3.675 0.210 - 3TET C64 111 3.891 3.634 0.431 - 3TET C65 112 4.426 3.931 -0.149 - 3TET C66 113 4.424 3.889 -0.282 - 3TET H39 114 4.102 3.807 -0.302 - 3TET H40 115 4.106 3.865 -0.060 - 3TET H41 116 4.241 3.895 0.388 - 3TET H42 117 4.528 4.140 0.425 - 3TET H43 118 4.480 4.118 0.592 - 3TET H44 119 4.464 4.277 0.517 - 3TET H45 120 4.406 4.258 0.236 - 3TET H46 121 4.401 4.173 0.007 - 3TET H47 122 4.387 3.683 0.070 - 3TET H48 123 4.285 3.449 0.061 - 3TET H49 124 4.064 3.402 0.167 - 3TET H50 125 4.039 3.824 0.264 - 3TET H51 126 3.874 3.487 0.279 - 3TET H52 127 3.807 3.777 0.215 - 3TET H53 128 3.946 3.560 0.491 - 3TET H54 129 3.789 3.646 0.467 - 3TET H55 130 3.948 3.726 0.449 - 3TET H56 131 4.517 3.968 -0.103 - 3TET H57 132 4.515 3.898 -0.341 - 4TET C67 133 3.735 3.624 0.103 - 4TET O7 134 3.732 3.504 0.086 - 4TET C68 135 3.676 3.720 0.011 - 4TET C69 136 3.750 3.839 -0.024 - 4TET C70 137 3.700 3.925 -0.118 - 4TET C71 138 3.577 3.892 -0.188 - 4TET C72 139 3.515 3.980 -0.291 - 4TET C73 140 3.506 4.121 -0.287 - 4TET C74 141 3.450 4.185 -0.393 - 4TET C75 142 3.399 4.119 -0.507 - 4TET O8 143 3.334 4.196 -0.606 - 4TET C76 144 3.288 4.136 -0.729 - 4TET C77 145 3.412 3.979 -0.515 - 4TET C78 146 3.468 3.912 -0.408 - 4TET C79 147 3.548 4.202 -0.169 - 4TET C80 148 3.626 4.318 -0.179 - 4TET C81 149 3.665 4.388 -0.069 - 4TET C82 150 3.637 4.339 0.061 - 4TET C83 151 3.555 4.229 0.076 - 4TET C84 152 3.505 4.161 -0.037 - 4TET C85 153 3.536 4.167 0.217 - 4TET N4 154 3.636 4.060 0.218 - 4TET C86 155 3.392 4.120 0.225 - 4TET C87 156 3.513 3.769 -0.164 - 4TET C88 157 3.561 3.684 -0.063 - 4TET H58 158 3.848 3.859 0.015 - 4TET H59 159 3.747 4.020 -0.141 - 4TET H60 160 3.441 4.292 -0.384 - 4TET H61 161 3.367 4.072 -0.772 - 4TET H62 162 3.251 4.214 -0.796 - 4TET H63 163 3.202 4.072 -0.711 - 4TET H64 164 3.371 3.931 -0.603 - 4TET H65 165 3.494 3.807 -0.415 - 4TET H66 166 3.656 4.361 -0.275 - 4TET H67 167 3.731 4.472 -0.088 - 4TET H68 168 3.669 4.401 0.144 - 4TET H69 169 3.444 4.071 -0.033 - 4TET H70 170 3.563 4.243 0.289 - 4TET H71 171 3.644 4.002 0.135 - 4TET H72 172 3.371 4.099 0.329 - 4TET H73 173 3.371 4.030 0.166 - 4TET H74 174 3.327 4.202 0.195 - 4TET H75 175 3.421 3.742 -0.215 - 4TET H76 176 3.509 3.593 -0.040 - 5CAP C89 177 3.935 2.515 0.934 - 5CAP O9 178 4.001 2.606 0.849 - 5CAP H77 179 3.865 2.561 1.004 - 5CAP H78 180 4.008 2.451 0.985 - 5CAP H79 181 3.871 2.453 0.871 - 6CAP C90 182 3.997 4.232 0.295 - 6CAP C91 183 3.909 4.193 0.423 - 6CAP C92 184 3.886 4.317 0.508 - 6CAP C93 185 3.972 4.081 0.506 - 6CAP O10 186 3.776 4.156 0.385 - 6CAP C94 187 3.753 4.061 0.288 - 6CAP O11 188 3.825 3.971 0.253 - 6CAP H80 189 3.986 4.166 0.207 - 6CAP H81 190 4.098 4.224 0.334 - 6CAP H82 191 3.970 4.334 0.267 - 6CAP H83 192 3.840 4.402 0.457 - 6CAP H84 193 3.979 4.352 0.554 - 6CAP H85 194 3.823 4.291 0.594 - 6CAP H86 195 3.899 4.013 0.552 - 6CAP H87 196 4.036 4.020 0.442 - 6CAP H88 197 4.026 4.122 0.591 - 4.33686 4.33686 4.33686 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154000.0 - 197 - 1TET C1 1 3.894 3.201 0.789 - 1TET O1 2 3.950 3.181 0.900 - 1TET C2 3 3.970 3.163 0.670 - 1TET C3 4 4.101 3.111 0.675 - 1TET C4 5 4.178 3.094 0.564 - 1TET C5 6 4.129 3.123 0.436 - 1TET C6 7 4.210 3.106 0.311 - 1TET C7 8 4.165 3.053 0.188 - 1TET C8 9 4.238 3.044 0.072 - 1TET C9 10 4.365 3.096 0.067 - 1TET O2 11 4.440 3.119 -0.044 - 1TET C10 12 4.396 3.079 -0.170 - 1TET C11 13 4.422 3.140 0.191 - 1TET C12 14 4.347 3.143 0.309 - 1TET C13 15 4.034 2.985 0.170 - 1TET C14 16 4.018 2.861 0.223 - 1TET C15 17 3.898 2.800 0.215 - 1TET C16 18 3.791 2.862 0.153 - 1TET C17 19 3.802 2.986 0.090 - 1TET C18 20 3.931 3.044 0.097 - 1TET C19 21 3.688 3.049 0.018 - 1TET N1 22 3.724 3.140 -0.092 - 1TET C20 23 3.617 3.137 0.124 - 1TET C21 24 3.999 3.164 0.427 - 1TET C22 25 3.927 3.188 0.543 - 1TET H1 26 4.148 3.093 0.771 - 1TET H2 27 4.276 3.049 0.578 - 1TET H3 28 4.180 3.021 -0.017 - 1TET H4 29 4.487 3.083 -0.231 - 1TET H5 30 4.319 3.150 -0.201 - 1TET H6 31 4.357 2.976 -0.176 - 1TET H7 32 4.527 3.168 0.190 - 1TET H8 33 4.399 3.172 0.399 - 1TET H9 34 4.105 2.812 0.269 - 1TET H10 35 3.888 2.704 0.264 - 1TET H11 36 3.691 2.822 0.157 - 1TET H12 37 3.946 3.143 0.055 - 1TET H13 38 3.622 2.974 -0.025 - 1TET H14 39 3.756 3.234 -0.067 - 1TET H15 40 3.678 3.225 0.147 - 1TET H16 41 3.604 3.083 0.219 - 1TET H17 42 3.517 3.167 0.090 - 1TET H18 43 3.950 3.182 0.332 - 1TET H19 44 3.828 3.223 0.518 - 2TET C23 45 3.665 3.135 -0.222 - 2TET O3 46 3.594 3.036 -0.249 - 2TET C24 47 3.666 3.251 -0.317 - 2TET C25 48 3.731 3.368 -0.301 - 2TET C26 49 3.720 3.477 -0.395 - 2TET C27 50 3.637 3.460 -0.507 - 2TET C28 51 3.627 3.569 -0.601 - 2TET C29 52 3.737 3.626 -0.675 - 2TET C30 53 3.711 3.730 -0.762 - 2TET C31 54 3.580 3.783 -0.777 - 2TET O4 55 3.538 3.885 -0.856 - 2TET C32 56 3.628 3.930 -0.965 - 2TET C33 57 3.479 3.742 -0.693 - 2TET C34 58 3.501 3.632 -0.614 - 2TET C35 59 3.871 3.563 -0.682 - 2TET C36 60 3.884 3.425 -0.699 - 2TET C37 61 4.007 3.360 -0.703 - 2TET C38 62 4.125 3.437 -0.713 - 2TET C39 63 4.116 3.575 -0.696 - 2TET C40 64 3.995 3.637 -0.674 - 2TET C41 65 4.247 3.657 -0.701 - 2TET N2 66 4.250 3.738 -0.579 - 2TET C42 67 4.236 3.747 -0.823 - 2TET C43 68 3.571 3.340 -0.525 - 2TET C44 69 3.592 3.232 -0.440 - 2TET H20 70 3.794 3.376 -0.213 - 2TET H21 71 3.777 3.567 -0.374 - 2TET H22 72 3.797 3.772 -0.813 - 2TET H23 73 3.678 3.851 -1.022 - 2TET H24 74 3.703 3.999 -0.923 - 2TET H25 75 3.562 3.979 -1.037 - 2TET H26 76 3.381 3.789 -0.695 - 2TET H27 77 3.417 3.590 -0.560 - 2TET H28 78 3.791 3.369 -0.711 - 2TET H29 79 4.023 3.253 -0.710 - 2TET H30 80 4.224 3.396 -0.730 - 2TET H31 81 3.996 3.745 -0.664 - 2TET H32 82 4.335 3.593 -0.709 - 2TET H33 83 4.165 3.743 -0.522 - 2TET H34 84 4.148 3.811 -0.816 - 2TET H35 85 4.241 3.696 -0.920 - 2TET H36 86 4.322 3.816 -0.820 - 2TET H37 87 3.509 3.321 -0.612 - 2TET H38 88 3.545 3.139 -0.466 - 3TET C45 89 4.368 3.791 -0.522 - 3TET O5 90 4.466 3.806 -0.596 - 3TET C46 91 4.370 3.834 -0.377 - 3TET C47 92 4.255 3.818 -0.297 - 3TET C48 93 4.250 3.863 -0.167 - 3TET C49 94 4.363 3.920 -0.107 - 3TET C50 95 4.356 3.965 0.036 - 3TET C51 96 4.311 3.878 0.138 - 3TET C52 97 4.311 3.925 0.265 - 3TET C53 98 4.337 4.056 0.297 - 3TET O6 99 4.306 4.087 0.430 - 3TET C54 100 4.349 4.217 0.472 - 3TET C55 101 4.377 4.144 0.199 - 3TET C56 102 4.393 4.102 0.066 - 3TET C57 103 4.291 3.732 0.127 - 3TET C58 104 4.384 3.651 0.060 - 3TET C59 105 4.353 3.513 0.049 - 3TET C60 106 4.239 3.454 0.108 - 3TET C61 107 4.144 3.535 0.173 - 3TET C62 108 4.176 3.676 0.186 - 3TET C63 109 4.014 3.484 0.225 - 3TET N3 110 3.912 3.560 0.156 - 3TET C64 111 4.005 3.507 0.381 - 3TET C65 112 4.482 3.924 -0.184 - 3TET C66 113 4.487 3.890 -0.320 - 3TET H39 114 4.168 3.763 -0.333 - 3TET H40 115 4.156 3.867 -0.113 - 3TET H41 116 4.290 3.861 0.350 - 3TET H42 117 4.457 4.229 0.459 - 3TET H43 118 4.334 4.230 0.579 - 3TET H44 119 4.302 4.298 0.416 - 3TET H45 120 4.408 4.244 0.229 - 3TET H46 121 4.426 4.174 -0.008 - 3TET H47 122 4.466 3.699 0.007 - 3TET H48 123 4.411 3.452 -0.019 - 3TET H49 124 4.227 3.348 0.090 - 3TET H50 125 4.107 3.750 0.227 - 3TET H51 126 4.001 3.378 0.203 - 3TET H52 127 3.891 3.654 0.188 - 3TET H53 128 4.007 3.615 0.398 - 3TET H54 129 4.085 3.453 0.432 - 3TET H55 130 3.909 3.469 0.418 - 3TET H56 131 4.573 3.953 -0.132 - 3TET H57 132 4.579 3.908 -0.376 - 4TET C67 133 3.833 3.512 0.052 - 4TET O7 134 3.838 3.394 0.026 - 4TET C68 135 3.743 3.605 -0.016 - 4TET C69 136 3.781 3.732 -0.052 - 4TET C70 137 3.688 3.814 -0.116 - 4TET C71 138 3.559 3.770 -0.159 - 4TET C72 139 3.465 3.855 -0.227 - 4TET C73 140 3.442 3.995 -0.194 - 4TET C74 141 3.341 4.062 -0.270 - 4TET C75 142 3.278 4.006 -0.381 - 4TET O8 143 3.189 4.090 -0.444 - 4TET C76 144 3.116 4.040 -0.560 - 4TET C77 145 3.314 3.873 -0.420 - 4TET C78 146 3.406 3.804 -0.337 - 4TET C79 147 3.502 4.060 -0.076 - 4TET C80 148 3.551 4.186 -0.093 - 4TET C81 149 3.602 4.256 0.015 - 4TET C82 150 3.598 4.208 0.146 - 4TET C83 151 3.545 4.080 0.166 - 4TET C84 152 3.497 4.005 0.059 - 4TET C85 153 3.545 4.022 0.302 - 4TET N4 154 3.619 3.890 0.297 - 4TET C86 155 3.404 4.007 0.358 - 4TET C87 156 3.526 3.637 -0.122 - 4TET C88 157 3.612 3.563 -0.042 - 4TET H58 158 3.885 3.761 -0.038 - 4TET H59 159 3.713 3.917 -0.139 - 4TET H60 160 3.324 4.168 -0.248 - 4TET H61 161 3.043 4.117 -0.590 - 4TET H62 162 3.056 3.951 -0.537 - 4TET H63 163 3.184 4.023 -0.644 - 4TET H64 164 3.258 3.816 -0.494 - 4TET H65 165 3.428 3.701 -0.364 - 4TET H66 166 3.550 4.237 -0.189 - 4TET H67 167 3.637 4.357 -0.001 - 4TET H68 168 3.630 4.277 0.223 - 4TET H69 169 3.454 3.906 0.074 - 4TET H70 170 3.603 4.079 0.374 - 4TET H71 171 3.613 3.838 0.210 - 4TET H72 172 3.355 4.104 0.365 - 4TET H73 173 3.402 3.964 0.459 - 4TET H74 174 3.344 3.938 0.297 - 4TET H75 175 3.435 3.600 -0.168 - 4TET H76 176 3.569 3.471 -0.004 - 5CAP C89 177 3.710 3.323 0.882 - 5CAP O9 178 3.774 3.258 0.768 - 5CAP H77 179 3.608 3.357 0.860 - 5CAP H78 180 3.769 3.406 0.919 - 5CAP H79 181 3.690 3.254 0.965 - 6CAP C90 182 4.019 3.946 0.495 - 6CAP C91 183 3.884 3.950 0.550 - 6CAP C92 184 3.878 4.072 0.651 - 6CAP C93 185 3.845 3.827 0.636 - 6CAP O10 186 3.783 3.976 0.446 - 6CAP C94 187 3.742 3.880 0.356 - 6CAP O11 188 3.809 3.793 0.314 - 6CAP H80 189 4.026 3.857 0.432 - 6CAP H81 190 4.094 3.943 0.573 - 6CAP H82 191 4.039 4.041 0.444 - 6CAP H83 192 3.909 4.152 0.584 - 6CAP H84 193 3.944 4.055 0.737 - 6CAP H85 194 3.778 4.087 0.691 - 6CAP H86 195 3.911 3.822 0.724 - 6CAP H87 196 3.740 3.829 0.667 - 6CAP H88 197 3.857 3.742 0.569 - 4.33279 4.33279 4.33279 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156000.0 - 197 - 1TET C1 1 4.023 3.103 0.791 - 1TET O1 2 4.097 3.087 0.885 - 1TET C2 3 4.069 3.098 0.654 - 1TET C3 4 4.187 3.033 0.627 - 1TET C4 5 4.234 3.023 0.494 - 1TET C5 6 4.157 3.079 0.387 - 1TET C6 7 4.212 3.084 0.252 - 1TET C7 8 4.146 3.034 0.140 - 1TET C8 9 4.215 3.045 0.014 - 1TET C9 10 4.338 3.106 0.000 - 1TET O2 11 4.389 3.105 -0.127 - 1TET C10 12 4.526 3.151 -0.131 - 1TET C11 13 4.403 3.153 0.117 - 1TET C12 14 4.339 3.147 0.245 - 1TET C13 15 4.014 2.973 0.123 - 1TET C14 16 4.010 2.835 0.116 - 1TET C15 17 3.896 2.771 0.089 - 1TET C16 18 3.774 2.848 0.082 - 1TET C17 19 3.777 2.988 0.085 - 1TET C18 20 3.904 3.053 0.096 - 1TET C19 21 3.647 3.065 0.074 - 1TET N1 22 3.653 3.149 -0.044 - 1TET C20 23 3.627 3.143 0.196 - 1TET C21 24 4.035 3.137 0.419 - 1TET C22 25 3.987 3.141 0.548 - 1TET H1 26 4.239 2.996 0.716 - 1TET H2 27 4.333 2.986 0.470 - 1TET H3 28 4.167 3.009 -0.076 - 1TET H4 29 4.539 3.258 -0.116 - 1TET H5 30 4.571 3.125 -0.227 - 1TET H6 31 4.583 3.099 -0.052 - 1TET H7 32 4.499 3.202 0.115 - 1TET H8 33 4.385 3.189 0.334 - 1TET H9 34 4.101 2.777 0.135 - 1TET H10 35 3.878 2.665 0.104 - 1TET H11 36 3.678 2.799 0.063 - 1TET H12 37 3.902 3.162 0.095 - 1TET H13 38 3.568 2.992 0.053 - 1TET H14 39 3.682 3.246 -0.033 - 1TET H15 40 3.719 3.202 0.203 - 1TET H16 41 3.614 3.080 0.285 - 1TET H17 42 3.537 3.206 0.191 - 1TET H18 43 3.975 3.184 0.342 - 1TET H19 44 3.888 3.184 0.562 - 2TET C23 45 3.626 3.105 -0.170 - 2TET O3 46 3.606 2.992 -0.198 - 2TET C24 47 3.642 3.200 -0.282 - 2TET C25 48 3.706 3.323 -0.269 - 2TET C26 49 3.698 3.424 -0.362 - 2TET C27 50 3.626 3.407 -0.480 - 2TET C28 51 3.607 3.509 -0.584 - 2TET C29 52 3.709 3.562 -0.667 - 2TET C30 53 3.676 3.662 -0.762 - 2TET C31 54 3.544 3.712 -0.767 - 2TET O4 55 3.504 3.797 -0.864 - 2TET C32 56 3.595 3.850 -0.952 - 2TET C33 57 3.445 3.646 -0.697 - 2TET C34 58 3.474 3.551 -0.604 - 2TET C35 59 3.845 3.496 -0.672 - 2TET C36 60 3.857 3.356 -0.676 - 2TET C37 61 3.981 3.298 -0.679 - 2TET C38 62 4.096 3.379 -0.676 - 2TET C39 63 4.089 3.517 -0.667 - 2TET C40 64 3.960 3.571 -0.661 - 2TET C41 65 4.217 3.589 -0.653 - 2TET N2 66 4.224 3.636 -0.510 - 2TET C42 67 4.219 3.706 -0.749 - 2TET C43 68 3.562 3.282 -0.500 - 2TET C44 69 3.566 3.182 -0.402 - 2TET H20 70 3.769 3.345 -0.184 - 2TET H21 71 3.747 3.518 -0.335 - 2TET H22 72 3.748 3.713 -0.824 - 2TET H23 73 3.543 3.930 -1.005 - 2TET H24 74 3.630 3.765 -1.013 - 2TET H25 75 3.680 3.900 -0.906 - 2TET H26 76 3.341 3.668 -0.715 - 2TET H27 77 3.396 3.506 -0.544 - 2TET H28 78 3.770 3.291 -0.677 - 2TET H29 79 3.987 3.190 -0.688 - 2TET H30 80 4.192 3.329 -0.678 - 2TET H31 81 3.943 3.677 -0.669 - 2TET H32 82 4.303 3.527 -0.680 - 2TET H33 83 4.135 3.656 -0.467 - 2TET H34 84 4.156 3.783 -0.703 - 2TET H35 85 4.182 3.670 -0.845 - 2TET H36 86 4.323 3.741 -0.761 - 2TET H37 87 3.514 3.281 -0.596 - 2TET H38 88 3.518 3.087 -0.423 - 3TET C45 89 4.339 3.699 -0.461 - 3TET O5 90 4.444 3.702 -0.523 - 3TET C46 91 4.339 3.771 -0.331 - 3TET C47 92 4.222 3.770 -0.251 - 3TET C48 93 4.229 3.814 -0.121 - 3TET C49 94 4.346 3.866 -0.065 - 3TET C50 95 4.342 3.929 0.069 - 3TET C51 96 4.288 3.866 0.185 - 3TET C52 97 4.290 3.937 0.309 - 3TET C53 98 4.327 4.072 0.323 - 3TET O6 99 4.314 4.136 0.446 - 3TET C54 100 4.333 4.278 0.454 - 3TET C55 101 4.373 4.137 0.206 - 3TET C56 102 4.384 4.068 0.080 - 3TET C57 103 4.246 3.725 0.177 - 3TET C58 104 4.343 3.631 0.131 - 3TET C59 105 4.309 3.500 0.107 - 3TET C60 106 4.179 3.460 0.133 - 3TET C61 107 4.087 3.545 0.189 - 3TET C62 108 4.118 3.678 0.216 - 3TET C63 109 3.952 3.483 0.224 - 3TET N3 110 3.849 3.577 0.172 - 3TET C64 111 3.929 3.480 0.374 - 3TET C65 112 4.460 3.875 -0.146 - 3TET C66 113 4.458 3.825 -0.275 - 3TET H39 114 4.128 3.734 -0.291 - 3TET H40 115 4.141 3.813 -0.059 - 3TET H41 116 4.237 3.890 0.391 - 3TET H42 117 4.311 4.316 0.554 - 3TET H43 118 4.270 4.326 0.380 - 3TET H44 119 4.434 4.308 0.426 - 3TET H45 120 4.388 4.244 0.193 - 3TET H46 121 4.433 4.125 0.002 - 3TET H47 122 4.441 3.670 0.112 - 3TET H48 123 4.379 3.429 0.065 - 3TET H49 124 4.161 3.356 0.110 - 3TET H50 125 4.046 3.747 0.259 - 3TET H51 126 3.943 3.384 0.177 - 3TET H52 127 3.860 3.678 0.182 - 3TET H53 128 4.013 3.430 0.424 - 3TET H54 129 3.839 3.423 0.399 - 3TET H55 130 3.918 3.579 0.418 - 3TET H56 131 4.553 3.909 -0.104 - 3TET H57 132 4.555 3.816 -0.325 - 4TET C67 133 3.762 3.540 0.071 - 4TET O7 134 3.738 3.420 0.052 - 4TET C68 135 3.696 3.645 -0.016 - 4TET C69 136 3.756 3.767 -0.052 - 4TET C70 137 3.689 3.864 -0.129 - 4TET C71 138 3.565 3.838 -0.183 - 4TET C72 139 3.497 3.938 -0.260 - 4TET C73 140 3.486 4.076 -0.227 - 4TET C74 141 3.426 4.168 -0.314 - 4TET C75 142 3.365 4.125 -0.435 - 4TET O8 143 3.300 4.214 -0.517 - 4TET C76 144 3.313 4.354 -0.499 - 4TET C77 145 3.373 3.987 -0.466 - 4TET C78 146 3.440 3.895 -0.379 - 4TET C79 147 3.534 4.132 -0.098 - 4TET C80 148 3.604 4.256 -0.089 - 4TET C81 149 3.637 4.311 0.033 - 4TET C82 150 3.610 4.238 0.149 - 4TET C83 151 3.537 4.118 0.153 - 4TET C84 152 3.495 4.062 0.025 - 4TET C85 153 3.516 4.037 0.278 - 4TET N4 154 3.595 3.918 0.270 - 4TET C86 155 3.370 4.003 0.313 - 4TET C87 156 3.516 3.709 -0.158 - 4TET C88 157 3.570 3.620 -0.066 - 4TET H58 158 3.856 3.800 -0.020 - 4TET H59 159 3.739 3.956 -0.157 - 4TET H60 160 3.430 4.273 -0.291 - 4TET H61 161 3.271 4.379 -0.401 - 4TET H62 162 3.271 4.414 -0.581 - 4TET H63 163 3.420 4.377 -0.498 - 4TET H64 164 3.325 3.955 -0.558 - 4TET H65 165 3.461 3.796 -0.420 - 4TET H66 166 3.623 4.309 -0.182 - 4TET H67 167 3.689 4.406 0.044 - 4TET H68 168 3.632 4.288 0.243 - 4TET H69 169 3.433 3.974 0.014 - 4TET H70 170 3.552 4.104 0.356 - 4TET H71 171 3.598 3.872 0.179 - 4TET H72 172 3.325 3.938 0.237 - 4TET H73 173 3.313 4.096 0.325 - 4TET H74 174 3.367 3.957 0.413 - 4TET H75 175 3.418 3.681 -0.197 - 4TET H76 176 3.519 3.528 -0.040 - 5CAP C89 177 3.831 3.145 0.926 - 5CAP O9 178 3.896 3.149 0.799 - 5CAP H77 179 3.786 3.047 0.939 - 5CAP H78 180 3.746 3.213 0.933 - 5CAP H79 181 3.903 3.169 1.006 - 6CAP C90 182 3.935 3.897 0.568 - 6CAP C91 183 3.869 4.011 0.497 - 6CAP C92 184 3.961 4.061 0.382 - 6CAP C93 185 3.857 4.135 0.588 - 6CAP O10 186 3.737 3.983 0.447 - 6CAP C94 187 3.709 3.906 0.333 - 6CAP O11 188 3.782 3.826 0.280 - 6CAP H80 189 4.027 3.925 0.621 - 6CAP H81 190 3.964 3.819 0.496 - 6CAP H82 191 3.862 3.855 0.638 - 6CAP H83 192 3.994 3.982 0.313 - 6CAP H84 193 4.054 4.107 0.415 - 6CAP H85 194 3.896 4.124 0.321 - 6CAP H86 195 3.946 4.196 0.600 - 6CAP H87 196 3.771 4.200 0.568 - 6CAP H88 197 3.832 4.098 0.687 - 4.31672 4.31672 4.31672 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160000.0 - 197 - 1TET C1 1 3.887 2.917 0.692 - 1TET O1 2 3.919 3.031 0.713 - 1TET C2 3 3.954 2.837 0.584 - 1TET C3 4 4.075 2.870 0.525 - 1TET C4 5 4.129 2.790 0.421 - 1TET C5 6 4.051 2.689 0.363 - 1TET C6 7 4.091 2.623 0.237 - 1TET C7 8 4.119 2.682 0.112 - 1TET C8 9 4.150 2.600 0.002 - 1TET C9 10 4.157 2.454 0.010 - 1TET O2 11 4.172 2.382 -0.105 - 1TET C10 12 4.227 2.252 -0.095 - 1TET C11 13 4.131 2.400 0.137 - 1TET C12 14 4.101 2.480 0.245 - 1TET C13 15 4.118 2.827 0.095 - 1TET C14 16 4.234 2.893 0.039 - 1TET C15 17 4.230 3.028 0.018 - 1TET C16 18 4.118 3.101 0.055 - 1TET C17 19 4.013 3.036 0.122 - 1TET C18 20 4.009 2.898 0.134 - 1TET C19 21 3.902 3.124 0.162 - 1TET N1 22 3.856 3.203 0.047 - 1TET C20 23 3.940 3.211 0.283 - 1TET C21 24 3.929 2.654 0.419 - 1TET C22 25 3.889 2.719 0.536 - 1TET H1 26 4.120 2.963 0.558 - 1TET H2 27 4.230 2.812 0.385 - 1TET H3 28 4.175 2.652 -0.090 - 1TET H4 29 4.335 2.268 -0.092 - 1TET H5 30 4.209 2.194 -0.186 - 1TET H6 31 4.199 2.194 -0.006 - 1TET H7 32 4.131 2.295 0.163 - 1TET H8 33 4.072 2.436 0.341 - 1TET H9 34 4.326 2.839 0.020 - 1TET H10 35 4.311 3.080 -0.033 - 1TET H11 36 4.119 3.208 0.038 - 1TET H12 37 3.915 2.852 0.168 - 1TET H13 38 3.818 3.061 0.190 - 1TET H14 39 3.892 3.298 0.045 - 1TET H15 40 3.963 3.144 0.366 - 1TET H16 41 3.853 3.273 0.307 - 1TET H17 42 4.024 3.276 0.258 - 1TET H18 43 3.875 2.565 0.387 - 1TET H19 44 3.799 2.673 0.576 - 2TET C23 45 3.788 3.157 -0.064 - 2TET O3 46 3.739 3.044 -0.061 - 2TET C24 47 3.760 3.240 -0.178 - 2TET C25 48 3.821 3.364 -0.197 - 2TET C26 49 3.776 3.448 -0.297 - 2TET C27 50 3.695 3.400 -0.400 - 2TET C28 51 3.641 3.492 -0.501 - 2TET C29 52 3.721 3.567 -0.584 - 2TET C30 53 3.656 3.640 -0.687 - 2TET C31 54 3.518 3.643 -0.700 - 2TET O4 55 3.470 3.713 -0.805 - 2TET C32 56 3.332 3.697 -0.829 - 2TET C33 57 3.442 3.569 -0.606 - 2TET C34 58 3.500 3.486 -0.513 - 2TET C35 59 3.866 3.555 -0.584 - 2TET C36 60 3.931 3.434 -0.577 - 2TET C37 61 4.066 3.427 -0.586 - 2TET C38 62 4.140 3.546 -0.608 - 2TET C39 63 4.077 3.671 -0.617 - 2TET C40 64 3.944 3.677 -0.603 - 2TET C41 65 4.161 3.793 -0.650 - 2TET N2 66 4.144 3.885 -0.533 - 2TET C42 67 4.122 3.866 -0.778 - 2TET C43 68 3.657 3.265 -0.399 - 2TET C44 69 3.683 3.189 -0.286 - 2TET H20 70 3.897 3.396 -0.126 - 2TET H21 71 3.819 3.546 -0.313 - 2TET H22 72 3.718 3.691 -0.760 - 2TET H23 73 3.270 3.729 -0.745 - 2TET H24 74 3.310 3.590 -0.840 - 2TET H25 75 3.293 3.756 -0.912 - 2TET H26 76 3.334 3.570 -0.604 - 2TET H27 77 3.444 3.430 -0.440 - 2TET H28 78 3.879 3.340 -0.561 - 2TET H29 79 4.115 3.331 -0.593 - 2TET H30 80 4.247 3.537 -0.626 - 2TET H31 81 3.897 3.774 -0.608 - 2TET H32 82 4.268 3.771 -0.660 - 2TET H33 83 4.112 3.829 -0.454 - 2TET H34 84 4.022 3.907 -0.767 - 2TET H35 85 4.121 3.808 -0.870 - 2TET H36 86 4.193 3.949 -0.785 - 2TET H37 87 3.599 3.211 -0.475 - 2TET H38 88 3.632 3.095 -0.271 - 3TET C45 89 4.228 3.984 -0.492 - 3TET O5 90 4.283 4.052 -0.578 - 3TET C46 91 4.250 4.021 -0.352 - 3TET C47 92 4.365 4.088 -0.308 - 3TET C48 93 4.389 4.131 -0.177 - 3TET C49 94 4.292 4.095 -0.081 - 3TET C50 95 4.310 4.142 0.054 - 3TET C51 96 4.284 4.059 0.170 - 3TET C52 97 4.269 4.126 0.297 - 3TET C53 98 4.296 4.259 0.314 - 3TET O6 99 4.279 4.309 0.441 - 3TET C54 100 4.289 4.451 0.457 - 3TET C55 101 4.325 4.338 0.199 - 3TET C56 102 4.338 4.280 0.077 - 3TET C57 103 4.273 3.912 0.172 - 3TET C58 104 4.371 3.825 0.123 - 3TET C59 105 4.356 3.686 0.128 - 3TET C60 106 4.244 3.634 0.183 - 3TET C61 107 4.145 3.710 0.244 - 3TET C62 108 4.157 3.854 0.230 - 3TET C63 109 4.023 3.637 0.311 - 3TET N3 110 3.904 3.676 0.235 - 3TET C64 111 3.997 3.693 0.451 - 3TET C65 112 4.175 4.030 -0.121 - 3TET C66 113 4.155 3.992 -0.254 - 3TET H39 114 4.452 4.086 -0.374 - 3TET H40 115 4.481 4.185 -0.159 - 3TET H41 116 4.237 4.067 0.381 - 3TET H42 117 4.220 4.497 0.387 - 3TET H43 118 4.391 4.490 0.445 - 3TET H44 119 4.261 4.470 0.561 - 3TET H45 120 4.347 4.444 0.199 - 3TET H46 121 4.354 4.347 -0.007 - 3TET H47 122 4.462 3.865 0.080 - 3TET H48 123 4.421 3.615 0.078 - 3TET H49 124 4.219 3.529 0.176 - 3TET H50 125 4.084 3.921 0.272 - 3TET H51 126 4.036 3.529 0.313 - 3TET H52 127 3.880 3.775 0.241 - 3TET H53 128 4.018 3.801 0.452 - 3TET H54 129 4.057 3.645 0.529 - 3TET H55 130 3.891 3.676 0.476 - 3TET H56 131 4.095 4.020 -0.048 - 3TET H57 132 4.058 3.954 -0.285 - 4TET C67 133 3.869 3.628 0.114 - 4TET O7 134 3.888 3.510 0.102 - 4TET C68 135 3.799 3.707 0.015 - 4TET C69 136 3.702 3.651 -0.071 - 4TET C70 137 3.631 3.728 -0.162 - 4TET C71 138 3.662 3.866 -0.182 - 4TET C72 139 3.592 3.943 -0.284 - 4TET C73 140 3.541 4.074 -0.263 - 4TET C74 141 3.476 4.133 -0.373 - 4TET C75 142 3.448 4.075 -0.494 - 4TET O8 143 3.400 4.156 -0.593 - 4TET C76 144 3.332 4.082 -0.703 - 4TET C77 145 3.491 3.943 -0.505 - 4TET C78 146 3.565 3.882 -0.405 - 4TET C79 147 3.535 4.148 -0.130 - 4TET C80 148 3.563 4.282 -0.122 - 4TET C81 149 3.557 4.353 0.001 - 4TET C82 150 3.524 4.286 0.117 - 4TET C83 151 3.500 4.144 0.111 - 4TET C84 152 3.502 4.081 -0.016 - 4TET C85 153 3.481 4.062 0.239 - 4TET N4 154 3.586 3.969 0.263 - 4TET C86 155 3.356 3.974 0.243 - 4TET C87 156 3.760 3.922 -0.107 - 4TET C88 157 3.827 3.845 -0.006 - 4TET H58 158 3.676 3.547 -0.060 - 4TET H59 159 3.546 3.682 -0.214 - 4TET H60 160 3.443 4.235 -0.358 - 4TET H61 161 3.301 4.160 -0.773 - 4TET H62 162 3.248 4.022 -0.666 - 4TET H63 163 3.405 4.022 -0.758 - 4TET H64 164 3.476 3.894 -0.600 - 4TET H65 165 3.588 3.778 -0.423 - 4TET H66 166 3.587 4.341 -0.211 - 4TET H67 167 3.568 4.461 0.001 - 4TET H68 168 3.525 4.338 0.213 - 4TET H69 169 3.476 3.977 -0.032 - 4TET H70 170 3.476 4.137 0.319 - 4TET H71 171 3.588 3.888 0.201 - 4TET H72 172 3.337 3.946 0.348 - 4TET H73 173 3.368 3.878 0.191 - 4TET H74 174 3.267 4.028 0.207 - 4TET H75 175 3.787 4.024 -0.130 - 4TET H76 176 3.909 3.888 0.050 - 5CAP C89 177 3.705 2.924 0.843 - 5CAP O9 178 3.782 2.848 0.752 - 5CAP H77 179 3.770 2.965 0.922 - 5CAP H78 180 3.623 2.864 0.881 - 5CAP H79 181 3.656 3.012 0.799 - 6CAP C90 182 3.804 4.343 0.456 - 6CAP C91 183 3.840 4.205 0.414 - 6CAP C92 184 3.934 4.139 0.519 - 6CAP C93 185 3.916 4.232 0.281 - 6CAP O10 186 3.717 4.134 0.388 - 6CAP C94 187 3.708 4.015 0.310 - 6CAP O11 188 3.798 3.939 0.293 - 6CAP H80 189 3.714 4.374 0.402 - 6CAP H81 190 3.888 4.411 0.444 - 6CAP H82 191 3.775 4.341 0.562 - 6CAP H83 192 3.982 4.048 0.483 - 6CAP H84 193 3.871 4.117 0.605 - 6CAP H85 194 4.017 4.205 0.546 - 6CAP H86 195 3.959 4.135 0.253 - 6CAP H87 196 3.850 4.272 0.202 - 6CAP H88 197 3.994 4.306 0.302 - 4.33272 4.33272 4.33272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164000.0 - 197 - 1TET C1 1 3.865 2.985 0.707 - 1TET O1 2 3.814 2.874 0.720 - 1TET C2 3 3.942 3.017 0.586 - 1TET C3 4 3.965 2.919 0.487 - 1TET C4 5 4.046 2.948 0.378 - 1TET C5 6 4.098 3.072 0.353 - 1TET C6 7 4.189 3.103 0.243 - 1TET C7 8 4.175 3.057 0.105 - 1TET C8 9 4.274 3.082 0.012 - 1TET C9 10 4.391 3.153 0.043 - 1TET O2 11 4.476 3.177 -0.056 - 1TET C10 12 4.605 3.235 -0.022 - 1TET C11 13 4.397 3.201 0.175 - 1TET C12 14 4.298 3.178 0.272 - 1TET C13 15 4.049 3.003 0.055 - 1TET C14 16 4.041 2.893 -0.026 - 1TET C15 17 3.922 2.830 -0.064 - 1TET C16 18 3.805 2.895 -0.025 - 1TET C17 19 3.804 3.018 0.048 - 1TET C18 20 3.928 3.067 0.086 - 1TET C19 21 3.676 3.096 0.070 - 1TET N1 22 3.641 3.198 -0.027 - 1TET C20 23 3.670 3.165 0.209 - 1TET C21 24 4.076 3.175 0.449 - 1TET C22 25 4.000 3.141 0.562 - 1TET H1 26 3.933 2.817 0.508 - 1TET H2 27 4.071 2.876 0.299 - 1TET H3 28 4.272 3.052 -0.093 - 1TET H4 29 4.602 3.343 -0.009 - 1TET H5 30 4.671 3.212 -0.107 - 1TET H6 31 4.659 3.194 0.064 - 1TET H7 32 4.476 3.272 0.203 - 1TET H8 33 4.313 3.224 0.369 - 1TET H9 34 4.132 2.840 -0.053 - 1TET H10 35 3.921 2.739 -0.124 - 1TET H11 36 3.710 2.854 -0.060 - 1TET H12 37 3.934 3.160 0.141 - 1TET H13 38 3.592 3.026 0.072 - 1TET H14 39 3.675 3.294 -0.017 - 1TET H15 40 3.713 3.095 0.282 - 1TET H16 41 3.571 3.204 0.231 - 1TET H17 42 3.734 3.253 0.210 - 1TET H18 43 4.111 3.275 0.423 - 1TET H19 44 3.987 3.217 0.638 - 2TET C23 45 3.579 3.177 -0.146 - 2TET O3 46 3.519 3.072 -0.163 - 2TET C24 47 3.573 3.277 -0.253 - 2TET C25 48 3.668 3.378 -0.260 - 2TET C26 49 3.665 3.473 -0.362 - 2TET C27 50 3.573 3.464 -0.462 - 2TET C28 51 3.570 3.550 -0.583 - 2TET C29 52 3.689 3.577 -0.660 - 2TET C30 53 3.677 3.655 -0.779 - 2TET C31 54 3.546 3.709 -0.812 - 2TET O4 55 3.525 3.787 -0.920 - 2TET C32 56 3.626 3.887 -0.934 - 2TET C33 57 3.435 3.679 -0.737 - 2TET C34 58 3.446 3.602 -0.621 - 2TET C35 59 3.824 3.516 -0.632 - 2TET C36 60 3.840 3.381 -0.610 - 2TET C37 61 3.966 3.324 -0.594 - 2TET C38 62 4.080 3.398 -0.598 - 2TET C39 63 4.070 3.536 -0.628 - 2TET C40 64 3.942 3.595 -0.639 - 2TET C41 65 4.206 3.607 -0.627 - 2TET N2 66 4.196 3.700 -0.514 - 2TET C42 67 4.220 3.689 -0.759 - 2TET C43 68 3.481 3.359 -0.466 - 2TET C44 69 3.480 3.269 -0.355 - 2TET H20 70 3.748 3.380 -0.187 - 2TET H21 71 3.736 3.556 -0.358 - 2TET H22 72 3.770 3.677 -0.831 - 2TET H23 73 3.598 3.961 -1.011 - 2TET H24 74 3.718 3.844 -0.973 - 2TET H25 75 3.640 3.938 -0.839 - 2TET H26 76 3.337 3.714 -0.766 - 2TET H27 77 3.364 3.570 -0.557 - 2TET H28 78 3.753 3.316 -0.605 - 2TET H29 79 3.975 3.216 -0.576 - 2TET H30 80 4.175 3.346 -0.588 - 2TET H31 81 3.947 3.703 -0.638 - 2TET H32 82 4.295 3.544 -0.619 - 2TET H33 83 4.110 3.697 -0.459 - 2TET H34 84 4.134 3.753 -0.779 - 2TET H35 85 4.235 3.619 -0.841 - 2TET H36 86 4.308 3.753 -0.760 - 2TET H37 87 3.403 3.352 -0.543 - 2TET H38 88 3.405 3.192 -0.353 - 3TET C45 89 4.307 3.759 -0.460 - 3TET O5 90 4.404 3.765 -0.533 - 3TET C46 91 4.308 3.824 -0.327 - 3TET C47 92 4.196 3.819 -0.238 - 3TET C48 93 4.207 3.866 -0.110 - 3TET C49 94 4.322 3.924 -0.059 - 3TET C50 95 4.342 3.964 0.084 - 3TET C51 96 4.306 3.884 0.187 - 3TET C52 97 4.325 3.928 0.317 - 3TET C53 98 4.369 4.058 0.344 - 3TET O6 99 4.400 4.115 0.472 - 3TET C54 100 4.390 4.020 0.588 - 3TET C55 101 4.412 4.139 0.237 - 3TET C56 102 4.407 4.086 0.103 - 3TET C57 103 4.257 3.748 0.161 - 3TET C58 104 4.334 3.654 0.093 - 3TET C59 105 4.299 3.521 0.082 - 3TET C60 106 4.177 3.474 0.145 - 3TET C61 107 4.098 3.566 0.218 - 3TET C62 108 4.135 3.703 0.222 - 3TET C63 109 3.971 3.514 0.281 - 3TET N3 110 3.860 3.584 0.207 - 3TET C64 111 3.970 3.536 0.439 - 3TET C65 112 4.431 3.931 -0.150 - 3TET C66 113 4.425 3.881 -0.277 - 3TET H39 114 4.103 3.770 -0.264 - 3TET H40 115 4.115 3.864 -0.054 - 3TET H41 116 4.295 3.863 0.398 - 3TET H42 117 4.459 3.936 0.576 - 3TET H43 118 4.287 3.982 0.596 - 3TET H44 119 4.412 4.077 0.678 - 3TET H45 120 4.447 4.238 0.263 - 3TET H46 121 4.444 4.152 0.025 - 3TET H47 122 4.426 3.685 0.043 - 3TET H48 123 4.371 3.464 0.025 - 3TET H49 124 4.144 3.371 0.135 - 3TET H50 125 4.074 3.780 0.270 - 3TET H51 126 3.968 3.406 0.261 - 3TET H52 127 3.852 3.686 0.212 - 3TET H53 128 3.877 3.494 0.482 - 3TET H54 129 3.971 3.643 0.465 - 3TET H55 130 4.057 3.493 0.487 - 3TET H56 131 4.523 3.974 -0.109 - 3TET H57 132 4.515 3.881 -0.337 - 4TET C67 133 3.805 3.541 0.090 - 4TET O7 134 3.827 3.429 0.047 - 4TET C68 135 3.721 3.632 0.025 - 4TET C69 136 3.768 3.756 -0.014 - 4TET C70 137 3.690 3.839 -0.096 - 4TET C71 138 3.556 3.802 -0.133 - 4TET C72 139 3.478 3.885 -0.226 - 4TET C73 140 3.467 4.021 -0.215 - 4TET C74 141 3.415 4.090 -0.325 - 4TET C75 142 3.370 4.024 -0.438 - 4TET O8 143 3.314 4.101 -0.536 - 4TET C76 144 3.246 4.047 -0.647 - 4TET C77 145 3.366 3.884 -0.440 - 4TET C78 146 3.415 3.815 -0.334 - 4TET C79 147 3.502 4.104 -0.095 - 4TET C80 148 3.572 4.217 -0.112 - 4TET C81 149 3.618 4.290 -0.003 - 4TET C82 150 3.610 4.235 0.129 - 4TET C83 151 3.535 4.118 0.149 - 4TET C84 152 3.490 4.056 0.035 - 4TET C85 153 3.533 4.051 0.284 - 4TET N4 154 3.631 3.945 0.271 - 4TET C86 155 3.391 3.994 0.320 - 4TET C87 156 3.513 3.673 -0.099 - 4TET C88 157 3.593 3.589 -0.019 - 4TET H58 158 3.871 3.785 0.005 - 4TET H59 159 3.735 3.929 -0.137 - 4TET H60 160 3.401 4.197 -0.317 - 4TET H61 161 3.167 3.986 -0.602 - 4TET H62 162 3.326 3.990 -0.696 - 4TET H63 163 3.204 4.116 -0.721 - 4TET H64 164 3.328 3.830 -0.526 - 4TET H65 165 3.420 3.707 -0.341 - 4TET H66 166 3.598 4.264 -0.208 - 4TET H67 167 3.666 4.385 -0.021 - 4TET H68 168 3.654 4.287 0.213 - 4TET H69 169 3.447 3.956 0.047 - 4TET H70 170 3.557 4.123 0.362 - 4TET H71 171 3.626 3.901 0.179 - 4TET H72 172 3.310 4.067 0.310 - 4TET H73 173 3.389 3.957 0.424 - 4TET H74 174 3.364 3.909 0.256 - 4TET H75 175 3.416 3.633 -0.128 - 4TET H76 176 3.564 3.489 0.013 - 5CAP C89 177 3.815 3.036 0.934 - 5CAP O9 178 3.873 3.078 0.807 - 5CAP H77 179 3.828 3.111 1.012 - 5CAP H78 180 3.867 2.948 0.975 - 5CAP H79 181 3.710 3.008 0.925 - 6CAP C90 182 3.996 3.964 0.509 - 6CAP C91 183 3.931 4.084 0.430 - 6CAP C92 184 4.026 4.109 0.317 - 6CAP C93 185 3.922 4.212 0.514 - 6CAP O10 186 3.790 4.053 0.396 - 6CAP C94 187 3.764 3.951 0.313 - 6CAP O11 188 3.837 3.860 0.273 - 6CAP H80 189 4.032 3.885 0.444 - 6CAP H81 190 3.917 3.927 0.575 - 6CAP H82 191 4.078 4.001 0.572 - 6CAP H83 192 4.046 4.028 0.246 - 6CAP H84 193 4.118 4.159 0.348 - 6CAP H85 194 3.975 4.185 0.257 - 6CAP H86 195 3.870 4.194 0.608 - 6CAP H87 196 4.020 4.253 0.540 - 6CAP H88 197 3.857 4.291 0.472 - 4.34440 4.34440 4.34440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166000.0 - 197 - 1TET C1 1 4.000 2.721 0.709 - 1TET O1 2 3.941 2.616 0.742 - 1TET C2 3 4.046 2.734 0.571 - 1TET C3 4 4.142 2.821 0.536 - 1TET C4 5 4.180 2.841 0.403 - 1TET C5 6 4.122 2.767 0.299 - 1TET C6 7 4.168 2.772 0.160 - 1TET C7 8 4.180 2.892 0.080 - 1TET C8 9 4.251 2.896 -0.042 - 1TET C9 10 4.280 2.774 -0.113 - 1TET O2 11 4.342 2.787 -0.236 - 1TET C10 12 4.350 2.674 -0.324 - 1TET C11 13 4.249 2.651 -0.045 - 1TET C12 14 4.205 2.652 0.091 - 1TET C13 15 4.118 3.014 0.124 - 1TET C14 16 4.192 3.133 0.141 - 1TET C15 17 4.129 3.252 0.174 - 1TET C16 18 3.991 3.251 0.193 - 1TET C17 19 3.917 3.137 0.181 - 1TET C18 20 3.981 3.018 0.155 - 1TET C19 21 3.765 3.138 0.185 - 1TET N1 22 3.715 3.212 0.076 - 1TET C20 23 3.709 3.189 0.310 - 1TET C21 24 4.027 2.673 0.342 - 1TET C22 25 3.991 2.651 0.471 - 1TET H1 26 4.182 2.875 0.621 - 1TET H2 27 4.255 2.915 0.380 - 1TET H3 28 4.285 2.984 -0.096 - 1TET H4 29 4.356 2.715 -0.425 - 1TET H5 30 4.263 2.608 -0.325 - 1TET H6 31 4.439 2.615 -0.306 - 1TET H7 32 4.271 2.560 -0.102 - 1TET H8 33 4.197 2.556 0.141 - 1TET H9 34 4.300 3.121 0.133 - 1TET H10 35 4.190 3.340 0.196 - 1TET H11 36 3.934 3.338 0.225 - 1TET H12 37 3.922 2.927 0.145 - 1TET H13 38 3.725 3.037 0.188 - 1TET H14 39 3.767 3.295 0.047 - 1TET H15 40 3.599 3.186 0.303 - 1TET H16 41 3.740 3.293 0.321 - 1TET H17 42 3.753 3.136 0.394 - 1TET H18 43 3.977 2.614 0.265 - 1TET H19 44 3.914 2.580 0.500 - 2TET C23 45 3.630 3.164 -0.018 - 2TET O3 46 3.572 3.058 0.001 - 2TET C24 47 3.611 3.231 -0.147 - 2TET C25 48 3.701 3.334 -0.183 - 2TET C26 49 3.678 3.412 -0.302 - 2TET C27 50 3.573 3.380 -0.386 - 2TET C28 51 3.545 3.460 -0.508 - 2TET C29 52 3.653 3.508 -0.589 - 2TET C30 53 3.619 3.596 -0.699 - 2TET C31 54 3.483 3.619 -0.730 - 2TET O4 55 3.449 3.704 -0.833 - 2TET C32 56 3.542 3.708 -0.946 - 2TET C33 57 3.382 3.563 -0.651 - 2TET C34 58 3.413 3.487 -0.538 - 2TET C35 59 3.792 3.480 -0.572 - 2TET C36 60 3.843 3.351 -0.565 - 2TET C37 61 3.984 3.323 -0.554 - 2TET C38 62 4.072 3.428 -0.572 - 2TET C39 63 4.026 3.560 -0.578 - 2TET C40 64 3.889 3.582 -0.573 - 2TET C41 65 4.124 3.670 -0.576 - 2TET N2 66 4.137 3.722 -0.443 - 2TET C42 67 4.081 3.788 -0.664 - 2TET C43 68 3.489 3.274 -0.347 - 2TET C44 69 3.505 3.200 -0.230 - 2TET H20 70 3.785 3.366 -0.121 - 2TET H21 71 3.745 3.494 -0.322 - 2TET H22 72 3.702 3.641 -0.754 - 2TET H23 73 3.491 3.735 -1.038 - 2TET H24 74 3.585 3.607 -0.954 - 2TET H25 75 3.629 3.771 -0.928 - 2TET H26 76 3.277 3.567 -0.679 - 2TET H27 77 3.333 3.444 -0.478 - 2TET H28 78 3.773 3.268 -0.561 - 2TET H29 79 4.013 3.220 -0.538 - 2TET H30 80 4.179 3.408 -0.578 - 2TET H31 81 3.841 3.680 -0.574 - 2TET H32 82 4.221 3.629 -0.611 - 2TET H33 83 4.055 3.733 -0.384 - 2TET H34 84 4.002 3.836 -0.604 - 2TET H35 85 4.043 3.754 -0.760 - 2TET H36 86 4.158 3.862 -0.683 - 2TET H37 87 3.412 3.253 -0.422 - 2TET H38 88 3.444 3.113 -0.208 - 3TET C45 89 4.252 3.766 -0.374 - 3TET O5 90 4.355 3.774 -0.440 - 3TET C46 91 4.243 3.819 -0.237 - 3TET C47 92 4.359 3.803 -0.151 - 3TET C48 93 4.368 3.866 -0.027 - 3TET C49 94 4.268 3.955 0.013 - 3TET C50 95 4.296 4.036 0.138 - 3TET C51 96 4.289 3.983 0.267 - 3TET C52 97 4.328 4.066 0.376 - 3TET C53 98 4.380 4.192 0.359 - 3TET O6 99 4.414 4.261 0.470 - 3TET C54 100 4.316 4.361 0.509 - 3TET C55 101 4.378 4.243 0.230 - 3TET C56 102 4.330 4.170 0.120 - 3TET C57 103 4.243 3.846 0.297 - 3TET C58 104 4.334 3.761 0.353 - 3TET C59 105 4.296 3.632 0.394 - 3TET C60 106 4.166 3.589 0.380 - 3TET C61 107 4.070 3.676 0.322 - 3TET C62 108 4.111 3.807 0.278 - 3TET C63 109 3.924 3.623 0.319 - 3TET N3 110 3.843 3.682 0.209 - 3TET C64 111 3.858 3.661 0.452 - 3TET C65 112 4.158 3.970 -0.071 - 3TET C66 113 4.151 3.913 -0.196 - 3TET H39 114 4.439 3.738 -0.182 - 3TET H40 115 4.444 3.839 0.045 - 3TET H41 116 4.325 4.028 0.477 - 3TET H42 117 4.217 4.322 0.487 - 3TET H43 118 4.327 4.455 0.455 - 3TET H44 119 4.328 4.385 0.615 - 3TET H45 120 4.417 4.341 0.207 - 3TET H46 121 4.326 4.216 0.021 - 3TET H47 122 4.436 3.793 0.371 - 3TET H48 123 4.369 3.564 0.437 - 3TET H49 124 4.139 3.486 0.402 - 3TET H50 125 4.042 3.882 0.242 - 3TET H51 126 3.927 3.515 0.310 - 3TET H52 127 3.818 3.780 0.221 - 3TET H53 128 3.907 3.611 0.536 - 3TET H54 129 3.754 3.627 0.442 - 3TET H55 130 3.861 3.770 0.462 - 3TET H56 131 4.078 4.040 -0.049 - 3TET H57 132 4.061 3.937 -0.251 - 4TET C67 133 3.810 3.619 0.087 - 4TET O7 134 3.840 3.503 0.064 - 4TET C68 135 3.745 3.706 -0.017 - 4TET C69 136 3.627 3.675 -0.075 - 4TET C70 137 3.577 3.757 -0.178 - 4TET C71 138 3.632 3.876 -0.215 - 4TET C72 139 3.568 3.951 -0.325 - 4TET C73 140 3.536 4.094 -0.328 - 4TET C74 141 3.480 4.157 -0.442 - 4TET C75 142 3.444 4.077 -0.558 - 4TET O8 143 3.411 4.144 -0.674 - 4TET C76 144 3.371 4.066 -0.787 - 4TET C77 145 3.463 3.942 -0.549 - 4TET C78 146 3.528 3.884 -0.438 - 4TET C79 147 3.564 4.180 -0.220 - 4TET C80 148 3.648 4.291 -0.237 - 4TET C81 149 3.690 4.368 -0.126 - 4TET C82 150 3.650 4.329 0.000 - 4TET C83 151 3.565 4.216 0.023 - 4TET C84 152 3.524 4.146 -0.094 - 4TET C85 153 3.533 4.164 0.164 - 4TET N4 154 3.618 4.055 0.183 - 4TET C86 155 3.380 4.131 0.179 - 4TET C87 156 3.754 3.907 -0.152 - 4TET C88 157 3.812 3.826 -0.058 - 4TET H58 158 3.573 3.587 -0.039 - 4TET H59 159 3.481 3.733 -0.221 - 4TET H60 160 3.454 4.263 -0.447 - 4TET H61 161 3.339 4.137 -0.864 - 4TET H62 162 3.287 4.003 -0.757 - 4TET H63 163 3.454 4.004 -0.822 - 4TET H64 164 3.442 3.874 -0.630 - 4TET H65 165 3.541 3.776 -0.447 - 4TET H66 166 3.683 4.328 -0.334 - 4TET H67 167 3.764 4.446 -0.143 - 4TET H68 168 3.691 4.375 0.089 - 4TET H69 169 3.458 4.060 -0.083 - 4TET H70 170 3.548 4.247 0.235 - 4TET H71 171 3.603 3.978 0.117 - 4TET H72 172 3.362 4.116 0.285 - 4TET H73 173 3.346 4.041 0.125 - 4TET H74 174 3.324 4.218 0.144 - 4TET H75 175 3.803 4.001 -0.176 - 4TET H76 176 3.908 3.850 -0.016 - 5CAP C89 177 4.005 2.795 0.933 - 5CAP O9 178 4.024 2.823 0.794 - 5CAP H77 179 3.901 2.764 0.949 - 5CAP H78 180 4.037 2.883 0.989 - 5CAP H79 181 4.075 2.719 0.968 - 6CAP C90 182 3.893 4.362 0.434 - 6CAP C91 183 3.895 4.223 0.368 - 6CAP C92 184 3.951 4.131 0.473 - 6CAP C93 185 3.984 4.230 0.243 - 6CAP O10 186 3.760 4.187 0.326 - 6CAP C94 187 3.737 4.073 0.248 - 6CAP O11 188 3.817 3.989 0.221 - 6CAP H80 189 3.809 4.386 0.499 - 6CAP H81 190 3.881 4.438 0.357 - 6CAP H82 191 3.990 4.385 0.478 - 6CAP H83 192 3.960 4.028 0.435 - 6CAP H84 193 3.887 4.129 0.561 - 6CAP H85 194 4.050 4.162 0.507 - 6CAP H86 195 4.073 4.291 0.263 - 6CAP H87 196 4.020 4.131 0.214 - 6CAP H88 197 3.935 4.271 0.154 - 4.32352 4.32352 4.32352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168000.0 - 197 - 1TET C1 1 3.914 2.847 0.745 - 1TET O1 2 3.829 2.784 0.811 - 1TET C2 3 3.944 2.796 0.612 - 1TET C3 4 3.862 2.700 0.548 - 1TET C4 5 3.894 2.645 0.421 - 1TET C5 6 4.009 2.691 0.350 - 1TET C6 7 4.036 2.639 0.213 - 1TET C7 8 4.087 2.723 0.107 - 1TET C8 9 4.117 2.665 -0.017 - 1TET C9 10 4.109 2.526 -0.034 - 1TET O2 11 4.135 2.459 -0.150 - 1TET C10 12 4.077 2.518 -0.269 - 1TET C11 13 4.069 2.442 0.069 - 1TET C12 14 4.027 2.497 0.190 - 1TET C13 15 4.098 2.869 0.121 - 1TET C14 16 4.222 2.933 0.105 - 1TET C15 17 4.233 3.069 0.109 - 1TET C16 18 4.118 3.147 0.129 - 1TET C17 19 3.995 3.081 0.161 - 1TET C18 20 3.983 2.942 0.148 - 1TET C19 21 3.879 3.175 0.184 - 1TET N1 22 3.850 3.241 0.053 - 1TET C20 23 3.910 3.280 0.289 - 1TET C21 24 4.087 2.789 0.411 - 1TET C22 25 4.053 2.838 0.542 - 1TET H1 26 3.769 2.668 0.592 - 1TET H2 27 3.827 2.569 0.383 - 1TET H3 28 4.149 2.732 -0.096 - 1TET H4 29 3.975 2.553 -0.249 - 1TET H5 30 4.072 2.446 -0.351 - 1TET H6 31 4.137 2.604 -0.299 - 1TET H7 32 4.051 2.337 0.044 - 1TET H8 33 3.996 2.439 0.277 - 1TET H9 34 4.308 2.872 0.082 - 1TET H10 35 4.328 3.116 0.083 - 1TET H11 36 4.133 3.254 0.130 - 1TET H12 37 3.890 2.890 0.162 - 1TET H13 38 3.793 3.114 0.214 - 1TET H14 39 3.861 3.342 0.057 - 1TET H15 40 3.999 3.340 0.265 - 1TET H16 41 3.910 3.232 0.386 - 1TET H17 42 3.827 3.352 0.284 - 1TET H18 43 4.175 2.834 0.369 - 1TET H19 44 4.121 2.917 0.574 - 2TET C23 45 3.783 3.184 -0.052 - 2TET O3 46 3.752 3.067 -0.042 - 2TET C24 47 3.750 3.254 -0.172 - 2TET C25 48 3.785 3.388 -0.187 - 2TET C26 49 3.746 3.460 -0.302 - 2TET C27 50 3.680 3.396 -0.410 - 2TET C28 51 3.635 3.471 -0.524 - 2TET C29 52 3.724 3.556 -0.611 - 2TET C30 53 3.671 3.618 -0.723 - 2TET C31 54 3.539 3.606 -0.751 - 2TET O4 55 3.506 3.662 -0.874 - 2TET C32 56 3.381 3.638 -0.931 - 2TET C33 57 3.453 3.539 -0.666 - 2TET C34 58 3.501 3.472 -0.553 - 2TET C35 59 3.876 3.554 -0.606 - 2TET C36 60 3.941 3.429 -0.596 - 2TET C37 61 4.084 3.419 -0.596 - 2TET C38 62 4.161 3.532 -0.616 - 2TET C39 63 4.104 3.655 -0.628 - 2TET C40 64 3.956 3.666 -0.622 - 2TET C41 65 4.196 3.777 -0.640 - 2TET N2 66 4.218 3.847 -0.511 - 2TET C42 67 4.140 3.872 -0.743 - 2TET C43 68 3.646 3.261 -0.388 - 2TET C44 69 3.684 3.185 -0.275 - 2TET H20 70 3.836 3.435 -0.103 - 2TET H21 71 3.755 3.568 -0.302 - 2TET H22 72 3.733 3.656 -0.802 - 2TET H23 73 3.307 3.701 -0.882 - 2TET H24 74 3.345 3.535 -0.942 - 2TET H25 75 3.380 3.675 -1.034 - 2TET H26 76 3.347 3.530 -0.688 - 2TET H27 77 3.428 3.435 -0.482 - 2TET H28 78 3.885 3.337 -0.583 - 2TET H29 79 4.131 3.322 -0.585 - 2TET H30 80 4.269 3.519 -0.619 - 2TET H31 81 3.906 3.762 -0.636 - 2TET H32 82 4.290 3.739 -0.678 - 2TET H33 83 4.135 3.878 -0.461 - 2TET H34 84 4.118 3.818 -0.835 - 2TET H35 85 4.210 3.953 -0.761 - 2TET H36 86 4.050 3.925 -0.710 - 2TET H37 87 3.592 3.212 -0.470 - 2TET H38 88 3.650 3.083 -0.262 - 3TET C45 89 4.321 3.927 -0.481 - 3TET O5 90 4.418 3.917 -0.551 - 3TET C46 91 4.328 4.002 -0.350 - 3TET C47 92 4.216 4.005 -0.268 - 3TET C48 93 4.231 4.070 -0.148 - 3TET C49 94 4.349 4.115 -0.096 - 3TET C50 95 4.357 4.176 0.039 - 3TET C51 96 4.332 4.102 0.156 - 3TET C52 97 4.341 4.172 0.279 - 3TET C53 98 4.372 4.306 0.297 - 3TET O6 99 4.384 4.363 0.423 - 3TET C54 100 4.442 4.277 0.520 - 3TET C55 101 4.387 4.378 0.178 - 3TET C56 102 4.378 4.314 0.053 - 3TET C57 103 4.312 3.960 0.160 - 3TET C58 104 4.399 3.878 0.095 - 3TET C59 105 4.380 3.736 0.100 - 3TET C60 106 4.274 3.680 0.166 - 3TET C61 107 4.177 3.764 0.228 - 3TET C62 108 4.199 3.902 0.221 - 3TET C63 109 4.060 3.699 0.297 - 3TET N3 110 3.947 3.746 0.220 - 3TET C64 111 4.056 3.748 0.446 - 3TET C65 112 4.459 4.125 -0.178 - 3TET C66 113 4.444 4.065 -0.310 - 3TET H39 114 4.122 3.953 -0.287 - 3TET H40 115 4.140 4.073 -0.088 - 3TET H41 116 4.325 4.103 0.362 - 3TET H42 117 4.372 4.203 0.558 - 3TET H43 118 4.481 4.343 0.599 - 3TET H44 119 4.531 4.229 0.478 - 3TET H45 120 4.408 4.483 0.194 - 3TET H46 121 4.382 4.380 -0.033 - 3TET H47 122 4.485 3.909 0.036 - 3TET H48 123 4.447 3.667 0.050 - 3TET H49 124 4.260 3.572 0.172 - 3TET H50 125 4.122 3.967 0.263 - 3TET H51 126 4.079 3.591 0.298 - 3TET H52 127 3.923 3.845 0.216 - 3TET H53 128 4.056 3.857 0.456 - 3TET H54 129 4.141 3.712 0.503 - 3TET H55 130 3.962 3.718 0.493 - 3TET H56 131 4.556 4.168 -0.153 - 3TET H57 132 4.535 4.065 -0.370 - 4TET C67 133 3.873 3.670 0.130 - 4TET O7 134 3.886 3.549 0.133 - 4TET C68 135 3.776 3.738 0.038 - 4TET C69 136 3.671 3.659 -0.023 - 4TET C70 137 3.594 3.710 -0.117 - 4TET C71 138 3.614 3.841 -0.172 - 4TET C72 139 3.534 3.897 -0.281 - 4TET C73 140 3.481 4.026 -0.292 - 4TET C74 141 3.412 4.070 -0.406 - 4TET C75 142 3.390 3.985 -0.513 - 4TET O8 143 3.321 4.028 -0.621 - 4TET C76 144 3.325 3.945 -0.741 - 4TET C77 145 3.442 3.854 -0.509 - 4TET C78 146 3.512 3.813 -0.395 - 4TET C79 147 3.493 4.122 -0.182 - 4TET C80 148 3.546 4.252 -0.197 - 4TET C81 149 3.562 4.331 -0.085 - 4TET C82 150 3.533 4.279 0.041 - 4TET C83 151 3.481 4.155 0.064 - 4TET C84 152 3.456 4.080 -0.052 - 4TET C85 153 3.460 4.094 0.204 - 4TET N4 154 3.578 4.005 0.220 - 4TET C86 155 3.331 4.013 0.220 - 4TET C87 156 3.718 3.917 -0.116 - 4TET C88 157 3.798 3.866 -0.009 - 4TET H58 158 3.652 3.564 0.025 - 4TET H59 159 3.522 3.643 -0.163 - 4TET H60 160 3.382 4.175 -0.408 - 4TET H61 161 3.246 3.869 -0.732 - 4TET H62 162 3.422 3.896 -0.751 - 4TET H63 163 3.311 3.999 -0.834 - 4TET H64 164 3.430 3.771 -0.578 - 4TET H65 165 3.540 3.708 -0.388 - 4TET H66 166 3.571 4.295 -0.293 - 4TET H67 167 3.593 4.433 -0.106 - 4TET H68 168 3.561 4.333 0.131 - 4TET H69 169 3.425 3.977 -0.034 - 4TET H70 170 3.459 4.172 0.279 - 4TET H71 171 3.604 3.954 0.136 - 4TET H72 172 3.250 4.042 0.150 - 4TET H73 173 3.296 4.022 0.323 - 4TET H74 174 3.353 3.907 0.203 - 4TET H75 175 3.757 4.012 -0.155 - 4TET H76 176 3.883 3.920 0.032 - 5CAP C89 177 3.928 3.007 0.919 - 5CAP O9 178 3.979 2.956 0.790 - 5CAP H77 179 3.820 3.017 0.929 - 5CAP H78 180 3.981 3.102 0.939 - 5CAP H79 181 3.957 2.940 1.002 - 6CAP C90 182 3.672 4.213 0.617 - 6CAP C91 183 3.749 4.122 0.521 - 6CAP C92 184 3.791 3.994 0.601 - 6CAP C93 185 3.877 4.195 0.468 - 6CAP O10 186 3.652 4.104 0.420 - 6CAP C94 187 3.679 4.033 0.310 - 6CAP O11 188 3.777 3.966 0.290 - 6CAP H80 189 3.731 4.222 0.708 - 6CAP H81 190 3.578 4.164 0.642 - 6CAP H82 191 3.646 4.308 0.568 - 6CAP H83 192 3.852 4.021 0.688 - 6CAP H84 193 3.838 3.922 0.534 - 6CAP H85 194 3.700 3.954 0.645 - 6CAP H86 195 3.945 4.121 0.424 - 6CAP H87 196 3.857 4.271 0.392 - 6CAP H88 197 3.922 4.237 0.558 - 4.32793 4.32793 4.32793 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178000.0 - 197 - 1TET C1 1 4.465 3.040 0.690 - 1TET O1 2 4.583 3.026 0.689 - 1TET C2 3 4.385 2.956 0.598 - 1TET C3 4 4.453 2.857 0.516 - 1TET C4 5 4.380 2.775 0.434 - 1TET C5 6 4.242 2.791 0.411 - 1TET C6 7 4.174 2.703 0.307 - 1TET C7 8 4.089 2.747 0.204 - 1TET C8 9 4.030 2.645 0.117 - 1TET C9 10 4.056 2.510 0.135 - 1TET O2 11 3.993 2.408 0.066 - 1TET C10 12 3.902 2.449 -0.033 - 1TET C11 13 4.133 2.475 0.241 - 1TET C12 14 4.197 2.566 0.321 - 1TET C13 15 4.062 2.895 0.176 - 1TET C14 16 4.161 2.994 0.169 - 1TET C15 17 4.122 3.123 0.147 - 1TET C16 18 3.992 3.164 0.107 - 1TET C17 19 3.895 3.067 0.101 - 1TET C18 20 3.928 2.937 0.139 - 1TET C19 21 3.750 3.108 0.061 - 1TET N1 22 3.746 3.193 -0.058 - 1TET C20 23 3.675 3.172 0.177 - 1TET C21 24 4.181 2.891 0.483 - 1TET C22 25 4.246 2.968 0.579 - 1TET H1 26 4.561 2.840 0.520 - 1TET H2 27 4.426 2.699 0.371 - 1TET H3 28 3.956 2.679 0.045 - 1TET H4 29 3.808 2.489 0.007 - 1TET H5 30 3.870 2.353 -0.077 - 1TET H6 31 3.943 2.520 -0.104 - 1TET H7 32 4.150 2.370 0.264 - 1TET H8 33 4.257 2.523 0.401 - 1TET H9 34 4.264 2.968 0.191 - 1TET H10 35 4.201 3.196 0.156 - 1TET H11 36 3.954 3.265 0.101 - 1TET H12 37 3.854 2.858 0.146 - 1TET H13 38 3.700 3.012 0.040 - 1TET H14 39 3.778 3.289 -0.056 - 1TET H15 40 3.571 3.190 0.148 - 1TET H16 41 3.718 3.266 0.212 - 1TET H17 42 3.661 3.102 0.260 - 1TET H18 43 4.077 2.917 0.466 - 1TET H19 44 4.186 3.041 0.631 - 2TET C23 45 3.684 3.159 -0.175 - 2TET O3 46 3.634 3.047 -0.185 - 2TET C24 47 3.679 3.255 -0.288 - 2TET C25 48 3.745 3.379 -0.285 - 2TET C26 49 3.716 3.473 -0.388 - 2TET C27 50 3.638 3.441 -0.497 - 2TET C28 51 3.623 3.534 -0.605 - 2TET C29 52 3.723 3.608 -0.673 - 2TET C30 53 3.682 3.702 -0.770 - 2TET C31 54 3.546 3.721 -0.806 - 2TET O4 55 3.511 3.799 -0.908 - 2TET C32 56 3.381 3.808 -0.969 - 2TET C33 57 3.452 3.651 -0.728 - 2TET C34 58 3.488 3.561 -0.628 - 2TET C35 59 3.863 3.577 -0.650 - 2TET C36 60 3.910 3.441 -0.645 - 2TET C37 61 4.045 3.416 -0.625 - 2TET C38 62 4.130 3.522 -0.617 - 2TET C39 63 4.089 3.658 -0.619 - 2TET C40 64 3.953 3.687 -0.638 - 2TET C41 65 4.196 3.767 -0.608 - 2TET N2 66 4.183 3.822 -0.474 - 2TET C42 67 4.180 3.868 -0.719 - 2TET C43 68 3.580 3.314 -0.506 - 2TET C44 69 3.606 3.219 -0.402 - 2TET H20 70 3.812 3.410 -0.206 - 2TET H21 71 3.763 3.570 -0.378 - 2TET H22 72 3.753 3.758 -0.830 - 2TET H23 73 3.315 3.870 -0.909 - 2TET H24 74 3.329 3.712 -0.968 - 2TET H25 75 3.391 3.841 -1.073 - 2TET H26 76 3.347 3.671 -0.745 - 2TET H27 77 3.404 3.514 -0.578 - 2TET H28 78 3.834 3.364 -0.656 - 2TET H29 79 4.077 3.314 -0.611 - 2TET H30 80 4.235 3.502 -0.600 - 2TET H31 81 3.919 3.789 -0.629 - 2TET H32 82 4.293 3.717 -0.618 - 2TET H33 83 4.093 3.859 -0.445 - 2TET H34 84 4.079 3.909 -0.712 - 2TET H35 85 4.186 3.822 -0.819 - 2TET H36 86 4.254 3.948 -0.716 - 2TET H37 87 3.520 3.286 -0.592 - 2TET H38 88 3.548 3.127 -0.406 - 3TET C45 89 4.292 3.871 -0.397 - 3TET O5 90 4.400 3.863 -0.448 - 3TET C46 91 4.283 3.921 -0.258 - 3TET C47 92 4.164 3.928 -0.185 - 3TET C48 93 4.160 3.966 -0.051 - 3TET C49 94 4.277 4.008 0.012 - 3TET C50 95 4.275 4.052 0.151 - 3TET C51 96 4.249 3.964 0.262 - 3TET C52 97 4.263 4.004 0.399 - 3TET C53 98 4.302 4.140 0.429 - 3TET O6 99 4.304 4.198 0.556 - 3TET C54 100 4.325 4.118 0.677 - 3TET C55 101 4.324 4.229 0.321 - 3TET C56 102 4.311 4.182 0.186 - 3TET C57 103 4.222 3.821 0.236 - 3TET C58 104 4.317 3.741 0.181 - 3TET C59 105 4.292 3.603 0.166 - 3TET C60 106 4.164 3.548 0.196 - 3TET C61 107 4.067 3.629 0.249 - 3TET C62 108 4.096 3.769 0.265 - 3TET C63 109 3.923 3.586 0.279 - 3TET N3 110 3.826 3.657 0.194 - 3TET C64 111 3.892 3.613 0.427 - 3TET C65 112 4.399 4.013 -0.060 - 3TET C66 113 4.402 3.966 -0.192 - 3TET H39 114 4.069 3.899 -0.228 - 3TET H40 115 4.066 3.967 0.002 - 3TET H41 116 4.247 3.934 0.479 - 3TET H42 117 4.236 4.058 0.697 - 3TET H43 118 4.343 4.180 0.765 - 3TET H44 119 4.407 4.047 0.661 - 3TET H45 120 4.354 4.332 0.335 - 3TET H46 121 4.327 4.258 0.111 - 3TET H47 122 4.416 3.782 0.159 - 3TET H48 123 4.361 3.536 0.117 - 3TET H49 124 4.143 3.445 0.169 - 3TET H50 125 4.022 3.835 0.308 - 3TET H51 126 3.916 3.480 0.256 - 3TET H52 127 3.802 3.753 0.215 - 3TET H53 128 3.791 3.581 0.451 - 3TET H54 129 3.911 3.718 0.451 - 3TET H55 130 3.957 3.547 0.487 - 3TET H56 131 4.490 4.056 -0.020 - 3TET H57 132 4.493 3.971 -0.251 - 4TET C67 133 3.775 3.600 0.076 - 4TET O7 134 3.776 3.480 0.056 - 4TET C68 135 3.711 3.683 -0.018 - 4TET C69 136 3.613 3.640 -0.108 - 4TET C70 137 3.559 3.725 -0.202 - 4TET C71 138 3.596 3.860 -0.217 - 4TET C72 139 3.534 3.943 -0.320 - 4TET C73 140 3.507 4.082 -0.297 - 4TET C74 141 3.464 4.165 -0.402 - 4TET C75 142 3.439 4.108 -0.530 - 4TET O8 143 3.398 4.187 -0.634 - 4TET C76 144 3.370 4.121 -0.755 - 4TET C77 145 3.463 3.968 -0.544 - 4TET C78 146 3.499 3.887 -0.437 - 4TET C79 147 3.530 4.149 -0.168 - 4TET C80 148 3.596 4.269 -0.153 - 4TET C81 149 3.607 4.334 -0.030 - 4TET C82 150 3.540 4.281 0.084 - 4TET C83 151 3.479 4.157 0.075 - 4TET C84 152 3.469 4.098 -0.050 - 4TET C85 153 3.419 4.098 0.202 - 4TET N4 154 3.496 3.976 0.231 - 4TET C86 155 3.273 4.054 0.190 - 4TET C87 156 3.701 3.904 -0.133 - 4TET C88 157 3.751 3.815 -0.033 - 4TET H58 158 3.570 3.542 -0.093 - 4TET H59 159 3.476 3.682 -0.257 - 4TET H60 160 3.437 4.269 -0.390 - 4TET H61 161 3.460 4.071 -0.792 - 4TET H62 162 3.341 4.197 -0.828 - 4TET H63 163 3.297 4.040 -0.743 - 4TET H64 164 3.450 3.918 -0.640 - 4TET H65 165 3.510 3.781 -0.455 - 4TET H66 166 3.644 4.316 -0.238 - 4TET H67 167 3.674 4.418 -0.020 - 4TET H68 168 3.554 4.332 0.178 - 4TET H69 169 3.416 4.006 -0.062 - 4TET H70 170 3.438 4.160 0.289 - 4TET H71 171 3.481 3.895 0.172 - 4TET H72 172 3.245 3.991 0.274 - 4TET H73 173 3.251 4.005 0.095 - 4TET H74 174 3.213 4.145 0.202 - 4TET H75 175 3.739 4.006 -0.135 - 4TET H76 176 3.827 3.857 0.031 - 5CAP C89 177 4.473 3.233 0.832 - 5CAP O9 178 4.392 3.145 0.748 - 5CAP H77 179 4.469 3.200 0.935 - 5CAP H78 180 4.445 3.339 0.834 - 5CAP H79 181 4.579 3.237 0.804 - 6CAP C90 182 3.850 4.013 0.496 - 6CAP C91 183 3.794 4.115 0.398 - 6CAP C92 184 3.889 4.118 0.281 - 6CAP C93 185 3.795 4.255 0.455 - 6CAP O10 186 3.655 4.091 0.368 - 6CAP C94 187 3.622 3.983 0.292 - 6CAP O11 188 3.691 3.883 0.268 - 6CAP H80 189 3.791 4.016 0.589 - 6CAP H81 190 3.953 4.039 0.522 - 6CAP H82 191 3.854 3.911 0.458 - 6CAP H83 192 3.989 4.152 0.309 - 6CAP H84 193 3.853 4.183 0.200 - 6CAP H85 194 3.906 4.018 0.238 - 6CAP H86 195 3.772 4.334 0.384 - 6CAP H87 196 3.715 4.251 0.530 - 6CAP H88 197 3.881 4.277 0.519 - 4.32184 4.32184 4.32184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188000.0 - 197 - 1TET C1 1 4.517 2.870 0.565 - 1TET O1 2 4.500 2.962 0.647 - 1TET C2 3 4.406 2.815 0.486 - 1TET C3 4 4.268 2.843 0.512 - 1TET C4 5 4.161 2.792 0.435 - 1TET C5 6 4.192 2.723 0.320 - 1TET C6 7 4.097 2.662 0.230 - 1TET C7 8 4.001 2.730 0.156 - 1TET C8 9 3.913 2.653 0.076 - 1TET C9 10 3.910 2.511 0.079 - 1TET O2 11 3.805 2.445 0.022 - 1TET C10 12 3.815 2.302 0.014 - 1TET C11 13 4.010 2.446 0.146 - 1TET C12 14 4.107 2.521 0.221 - 1TET C13 15 3.998 2.881 0.151 - 1TET C14 16 4.110 2.960 0.132 - 1TET C15 17 4.095 3.101 0.132 - 1TET C16 18 3.966 3.160 0.136 - 1TET C17 19 3.854 3.084 0.159 - 1TET C18 20 3.869 2.947 0.159 - 1TET C19 21 3.715 3.146 0.163 - 1TET N1 22 3.687 3.230 0.039 - 1TET C20 23 3.697 3.224 0.292 - 1TET C21 24 4.329 2.703 0.286 - 1TET C22 25 4.433 2.742 0.369 - 1TET H1 26 4.239 2.896 0.603 - 1TET H2 27 4.058 2.803 0.468 - 1TET H3 28 3.842 2.712 0.019 - 1TET H4 29 3.732 2.270 -0.050 - 1TET H5 30 3.810 2.254 0.112 - 1TET H6 31 3.908 2.273 -0.036 - 1TET H7 32 4.021 2.339 0.159 - 1TET H8 33 4.178 2.462 0.278 - 1TET H9 34 4.214 2.929 0.124 - 1TET H10 35 4.183 3.160 0.107 - 1TET H11 36 3.963 3.268 0.128 - 1TET H12 37 3.782 2.882 0.166 - 1TET H13 38 3.640 3.065 0.162 - 1TET H14 39 3.697 3.331 0.049 - 1TET H15 40 3.777 3.297 0.309 - 1TET H16 41 3.703 3.164 0.383 - 1TET H17 42 3.599 3.272 0.293 - 1TET H18 43 4.340 2.646 0.194 - 1TET H19 44 4.535 2.721 0.340 - 2TET C23 45 3.648 3.177 -0.081 - 2TET O3 46 3.637 3.057 -0.086 - 2TET C24 47 3.653 3.260 -0.199 - 2TET C25 48 3.734 3.382 -0.208 - 2TET C26 49 3.730 3.447 -0.325 - 2TET C27 50 3.651 3.403 -0.428 - 2TET C28 51 3.639 3.487 -0.554 - 2TET C29 52 3.752 3.547 -0.620 - 2TET C30 53 3.730 3.625 -0.733 - 2TET C31 54 3.607 3.646 -0.794 - 2TET O4 55 3.593 3.723 -0.907 - 2TET C32 56 3.670 3.677 -1.018 - 2TET C33 57 3.491 3.595 -0.726 - 2TET C34 58 3.505 3.520 -0.605 - 2TET C35 59 3.897 3.525 -0.573 - 2TET C36 60 3.951 3.397 -0.557 - 2TET C37 61 4.090 3.381 -0.535 - 2TET C38 62 4.175 3.489 -0.527 - 2TET C39 63 4.125 3.615 -0.550 - 2TET C40 64 3.988 3.631 -0.570 - 2TET C41 65 4.225 3.734 -0.551 - 2TET N2 66 4.206 3.804 -0.424 - 2TET C42 67 4.208 3.828 -0.679 - 2TET C43 68 3.580 3.285 -0.423 - 2TET C44 69 3.579 3.215 -0.306 - 2TET H20 70 3.799 3.414 -0.127 - 2TET H21 71 3.782 3.541 -0.337 - 2TET H22 72 3.818 3.668 -0.780 - 2TET H23 73 3.754 3.746 -1.029 - 2TET H24 74 3.606 3.685 -1.106 - 2TET H25 75 3.713 3.577 -1.003 - 2TET H26 76 3.390 3.608 -0.764 - 2TET H27 77 3.410 3.490 -0.563 - 2TET H28 78 3.884 3.314 -0.579 - 2TET H29 79 4.127 3.278 -0.528 - 2TET H30 80 4.278 3.467 -0.504 - 2TET H31 81 3.943 3.730 -0.575 - 2TET H32 82 4.325 3.689 -0.554 - 2TET H33 83 4.114 3.796 -0.379 - 2TET H34 84 4.199 3.777 -0.775 - 2TET H35 85 4.302 3.883 -0.690 - 2TET H36 86 4.122 3.896 -0.666 - 2TET H37 87 3.525 3.248 -0.508 - 2TET H38 88 3.525 3.121 -0.313 - 3TET C45 89 4.298 3.890 -0.369 - 3TET O5 90 4.404 3.903 -0.426 - 3TET C46 91 4.273 3.957 -0.236 - 3TET C47 92 4.154 3.932 -0.154 - 3TET C48 93 4.138 3.983 -0.021 - 3TET C49 94 4.240 4.067 0.028 - 3TET C50 95 4.235 4.113 0.168 - 3TET C51 96 4.209 4.036 0.277 - 3TET C52 97 4.219 4.094 0.410 - 3TET C53 98 4.246 4.232 0.422 - 3TET O6 99 4.251 4.286 0.544 - 3TET C54 100 4.367 4.355 0.588 - 3TET C55 101 4.262 4.306 0.304 - 3TET C56 102 4.258 4.249 0.179 - 3TET C57 103 4.190 3.890 0.266 - 3TET C58 104 4.284 3.811 0.205 - 3TET C59 105 4.260 3.674 0.194 - 3TET C60 106 4.142 3.617 0.240 - 3TET C61 107 4.038 3.699 0.291 - 3TET C62 108 4.070 3.835 0.304 - 3TET C63 109 3.893 3.648 0.314 - 3TET N3 110 3.812 3.697 0.206 - 3TET C64 111 3.822 3.699 0.441 - 3TET C65 112 4.356 4.093 -0.053 - 3TET C66 113 4.369 4.045 -0.183 - 3TET H39 114 4.082 3.857 -0.186 - 3TET H40 115 4.050 3.956 0.038 - 3TET H41 116 4.207 4.033 0.498 - 3TET H42 117 4.400 4.430 0.515 - 3TET H43 118 4.446 4.283 0.608 - 3TET H44 119 4.341 4.419 0.672 - 3TET H45 120 4.275 4.413 0.318 - 3TET H46 121 4.289 4.317 0.100 - 3TET H47 122 4.379 3.847 0.166 - 3TET H48 123 4.334 3.606 0.152 - 3TET H49 124 4.118 3.512 0.237 - 3TET H50 125 3.992 3.902 0.340 - 3TET H51 126 3.893 3.538 0.314 - 3TET H52 127 3.804 3.798 0.194 - 3TET H53 128 3.871 3.648 0.523 - 3TET H54 129 3.716 3.671 0.435 - 3TET H55 130 3.825 3.806 0.459 - 3TET H56 131 4.436 4.156 -0.015 - 3TET H57 132 4.459 4.062 -0.242 - 4TET C67 133 3.757 3.622 0.103 - 4TET O7 134 3.763 3.501 0.105 - 4TET C68 135 3.698 3.703 -0.002 - 4TET C69 136 3.589 3.651 -0.076 - 4TET C70 137 3.531 3.720 -0.187 - 4TET C71 138 3.587 3.848 -0.223 - 4TET C72 139 3.527 3.929 -0.332 - 4TET C73 140 3.496 4.068 -0.316 - 4TET C74 141 3.452 4.136 -0.427 - 4TET C75 142 3.420 4.079 -0.548 - 4TET O8 143 3.378 4.165 -0.646 - 4TET C76 144 3.255 4.124 -0.705 - 4TET C77 145 3.448 3.940 -0.566 - 4TET C78 146 3.504 3.867 -0.462 - 4TET C79 147 3.514 4.140 -0.195 - 4TET C80 148 3.563 4.272 -0.193 - 4TET C81 149 3.579 4.343 -0.068 - 4TET C82 150 3.538 4.287 0.051 - 4TET C83 151 3.480 4.163 0.051 - 4TET C84 152 3.471 4.087 -0.067 - 4TET C85 153 3.446 4.101 0.183 - 4TET N4 154 3.555 4.022 0.227 - 4TET C86 155 3.316 4.023 0.204 - 4TET C87 156 3.696 3.901 -0.150 - 4TET C88 157 3.749 3.834 -0.040 - 4TET H58 158 3.544 3.556 -0.048 - 4TET H59 159 3.443 3.680 -0.236 - 4TET H60 160 3.431 4.241 -0.411 - 4TET H61 161 3.276 4.059 -0.790 - 4TET H62 162 3.204 4.215 -0.738 - 4TET H63 163 3.184 4.084 -0.631 - 4TET H64 164 3.426 3.888 -0.658 - 4TET H65 165 3.533 3.764 -0.473 - 4TET H66 166 3.590 4.318 -0.287 - 4TET H67 167 3.630 4.437 -0.079 - 4TET H68 168 3.553 4.328 0.150 - 4TET H69 169 3.436 3.985 -0.061 - 4TET H70 170 3.428 4.182 0.255 - 4TET H71 171 3.571 3.939 0.169 - 4TET H72 172 3.238 4.095 0.177 - 4TET H73 173 3.311 3.981 0.305 - 4TET H74 174 3.309 3.943 0.130 - 4TET H75 175 3.736 3.997 -0.178 - 4TET H76 176 3.831 3.884 0.011 - 5CAP C89 177 4.752 2.859 0.609 - 5CAP O9 178 4.636 2.811 0.544 - 5CAP H77 179 4.761 2.966 0.589 - 5CAP H78 180 4.851 2.827 0.573 - 5CAP H79 181 4.737 2.844 0.716 - 6CAP C90 182 3.782 4.398 0.408 - 6CAP C91 183 3.809 4.250 0.363 - 6CAP C92 184 3.859 4.175 0.488 - 6CAP C93 185 3.909 4.255 0.254 - 6CAP O10 186 3.680 4.194 0.321 - 6CAP C94 187 3.676 4.071 0.274 - 6CAP O11 188 3.765 3.987 0.275 - 6CAP H80 189 3.703 4.409 0.483 - 6CAP H81 190 3.760 4.454 0.317 - 6CAP H82 191 3.872 4.445 0.449 - 6CAP H83 192 3.941 4.228 0.538 - 6CAP H84 193 3.885 4.069 0.485 - 6CAP H85 194 3.776 4.180 0.558 - 6CAP H86 195 3.868 4.300 0.162 - 6CAP H87 196 3.998 4.305 0.295 - 6CAP H88 197 3.939 4.157 0.216 - 4.32007 4.32007 4.32007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190000.0 - 197 - 1TET C1 1 4.490 3.070 0.613 - 1TET O1 2 4.441 3.141 0.697 - 1TET C2 3 4.408 2.980 0.526 - 1TET C3 4 4.473 2.886 0.439 - 1TET C4 5 4.394 2.800 0.367 - 1TET C5 6 4.251 2.805 0.372 - 1TET C6 7 4.164 2.716 0.299 - 1TET C7 8 4.066 2.757 0.204 - 1TET C8 9 3.995 2.654 0.143 - 1TET C9 10 4.018 2.516 0.166 - 1TET O2 11 3.955 2.420 0.094 - 1TET C10 12 3.887 2.321 0.164 - 1TET C11 13 4.116 2.485 0.254 - 1TET C12 14 4.194 2.581 0.319 - 1TET C13 15 4.034 2.897 0.173 - 1TET C14 16 4.139 2.990 0.141 - 1TET C15 17 4.114 3.120 0.115 - 1TET C16 18 3.980 3.161 0.101 - 1TET C17 19 3.875 3.080 0.122 - 1TET C18 20 3.900 2.946 0.159 - 1TET C19 21 3.730 3.133 0.101 - 1TET N1 22 3.724 3.207 -0.021 - 1TET C20 23 3.674 3.209 0.226 - 1TET C21 24 4.191 2.902 0.455 - 1TET C22 25 4.268 2.992 0.520 - 1TET H1 26 4.581 2.877 0.437 - 1TET H2 27 4.442 2.726 0.303 - 1TET H3 28 3.920 2.674 0.067 - 1TET H4 29 3.896 2.336 0.272 - 1TET H5 30 3.941 2.228 0.148 - 1TET H6 31 3.784 2.305 0.130 - 1TET H7 32 4.141 2.383 0.278 - 1TET H8 33 4.274 2.550 0.385 - 1TET H9 34 4.244 2.964 0.150 - 1TET H10 35 4.198 3.185 0.091 - 1TET H11 36 3.956 3.263 0.070 - 1TET H12 37 3.817 2.878 0.147 - 1TET H13 38 3.661 3.047 0.091 - 1TET H14 39 3.713 3.308 -0.010 - 1TET H15 40 3.635 3.140 0.301 - 1TET H16 41 3.594 3.276 0.192 - 1TET H17 42 3.754 3.265 0.275 - 1TET H18 43 4.085 2.905 0.472 - 1TET H19 44 4.217 3.067 0.582 - 2TET C23 45 3.698 3.162 -0.146 - 2TET O3 46 3.679 3.038 -0.164 - 2TET C24 47 3.678 3.255 -0.256 - 2TET C25 48 3.745 3.381 -0.243 - 2TET C26 49 3.730 3.474 -0.349 - 2TET C27 50 3.656 3.442 -0.470 - 2TET C28 51 3.636 3.538 -0.583 - 2TET C29 52 3.746 3.595 -0.659 - 2TET C30 53 3.719 3.696 -0.756 - 2TET C31 54 3.592 3.737 -0.775 - 2TET O4 55 3.573 3.838 -0.863 - 2TET C32 56 3.466 3.808 -0.953 - 2TET C33 57 3.484 3.678 -0.705 - 2TET C34 58 3.508 3.577 -0.614 - 2TET C35 59 3.883 3.551 -0.636 - 2TET C36 60 3.928 3.417 -0.618 - 2TET C37 61 4.063 3.390 -0.612 - 2TET C38 62 4.162 3.489 -0.603 - 2TET C39 63 4.126 3.626 -0.615 - 2TET C40 64 3.989 3.651 -0.632 - 2TET C41 65 4.226 3.743 -0.624 - 2TET N2 66 4.230 3.787 -0.484 - 2TET C42 67 4.197 3.854 -0.719 - 2TET C43 68 3.598 3.316 -0.477 - 2TET C44 69 3.604 3.229 -0.372 - 2TET H20 70 3.809 3.402 -0.157 - 2TET H21 71 3.784 3.565 -0.331 - 2TET H22 72 3.794 3.731 -0.825 - 2TET H23 73 3.479 3.872 -1.041 - 2TET H24 74 3.370 3.826 -0.904 - 2TET H25 75 3.461 3.702 -0.977 - 2TET H26 76 3.384 3.716 -0.725 - 2TET H27 77 3.427 3.540 -0.553 - 2TET H28 78 3.852 3.340 -0.623 - 2TET H29 79 4.091 3.286 -0.605 - 2TET H30 80 4.268 3.465 -0.593 - 2TET H31 81 3.962 3.755 -0.647 - 2TET H32 82 4.324 3.703 -0.651 - 2TET H33 83 4.154 3.765 -0.419 - 2TET H34 84 4.114 3.923 -0.702 - 2TET H35 85 4.190 3.818 -0.822 - 2TET H36 86 4.281 3.925 -0.717 - 2TET H37 87 3.544 3.293 -0.568 - 2TET H38 88 3.555 3.132 -0.375 - 3TET C45 89 4.334 3.848 -0.424 - 3TET O5 90 4.438 3.860 -0.485 - 3TET C46 91 4.321 3.905 -0.286 - 3TET C47 92 4.432 3.916 -0.204 - 3TET C48 93 4.428 3.951 -0.066 - 3TET C49 94 4.307 3.979 -0.008 - 3TET C50 95 4.291 4.015 0.132 - 3TET C51 96 4.232 3.935 0.233 - 3TET C52 97 4.209 3.987 0.361 - 3TET C53 98 4.233 4.123 0.386 - 3TET O6 99 4.207 4.166 0.515 - 3TET C54 100 4.184 4.305 0.532 - 3TET C55 101 4.278 4.207 0.282 - 3TET C56 102 4.314 4.153 0.158 - 3TET C57 103 4.197 3.795 0.214 - 3TET C58 104 4.296 3.712 0.158 - 3TET C59 105 4.273 3.580 0.140 - 3TET C60 106 4.146 3.527 0.160 - 3TET C61 107 4.045 3.608 0.215 - 3TET C62 108 4.074 3.738 0.249 - 3TET C63 109 3.902 3.555 0.236 - 3TET N3 110 3.809 3.636 0.150 - 3TET C64 111 3.863 3.562 0.383 - 3TET C65 112 4.190 3.964 -0.087 - 3TET C66 113 4.195 3.932 -0.226 - 3TET H39 114 4.532 3.900 -0.246 - 3TET H40 115 4.520 3.957 -0.008 - 3TET H41 116 4.178 3.918 0.440 - 3TET H42 117 4.278 4.358 0.513 - 3TET H43 118 4.158 4.326 0.636 - 3TET H44 119 4.111 4.331 0.456 - 3TET H45 120 4.277 4.314 0.296 - 3TET H46 121 4.358 4.212 0.078 - 3TET H47 122 4.393 3.752 0.129 - 3TET H48 123 4.350 3.516 0.099 - 3TET H49 124 4.130 3.421 0.141 - 3TET H50 125 3.994 3.796 0.293 - 3TET H51 126 3.900 3.451 0.204 - 3TET H52 127 3.817 3.738 0.153 - 3TET H53 128 3.948 3.540 0.448 - 3TET H54 129 3.789 3.481 0.394 - 3TET H55 130 3.822 3.656 0.421 - 3TET H56 131 4.093 3.983 -0.040 - 3TET H57 132 4.105 3.928 -0.286 - 4TET C67 133 3.726 3.592 0.052 - 4TET O7 134 3.703 3.475 0.049 - 4TET C68 135 3.672 3.689 -0.051 - 4TET C69 136 3.557 3.654 -0.125 - 4TET C70 137 3.499 3.746 -0.206 - 4TET C71 138 3.553 3.868 -0.238 - 4TET C72 139 3.487 3.958 -0.336 - 4TET C73 140 3.488 4.106 -0.316 - 4TET C74 141 3.450 4.185 -0.427 - 4TET C75 142 3.403 4.124 -0.545 - 4TET O8 143 3.347 4.193 -0.651 - 4TET C76 144 3.346 4.334 -0.648 - 4TET C77 145 3.398 3.984 -0.559 - 4TET C78 146 3.434 3.897 -0.453 - 4TET C79 147 3.521 4.180 -0.189 - 4TET C80 148 3.593 4.302 -0.186 - 4TET C81 149 3.619 4.372 -0.073 - 4TET C82 150 3.578 4.315 0.046 - 4TET C83 151 3.511 4.192 0.056 - 4TET C84 152 3.483 4.126 -0.064 - 4TET C85 153 3.486 4.135 0.188 - 4TET N4 154 3.567 4.010 0.193 - 4TET C86 155 3.340 4.088 0.215 - 4TET C87 156 3.666 3.906 -0.161 - 4TET C88 157 3.728 3.814 -0.074 - 4TET H58 158 3.513 3.557 -0.109 - 4TET H59 159 3.400 3.725 -0.247 - 4TET H60 160 3.458 4.292 -0.417 - 4TET H61 161 3.444 4.383 -0.645 - 4TET H62 162 3.284 4.380 -0.571 - 4TET H63 163 3.308 4.360 -0.747 - 4TET H64 164 3.368 3.941 -0.654 - 4TET H65 165 3.431 3.790 -0.476 - 4TET H66 166 3.620 4.349 -0.281 - 4TET H67 167 3.675 4.465 -0.072 - 4TET H68 168 3.592 4.368 0.139 - 4TET H69 169 3.429 4.032 -0.068 - 4TET H70 170 3.514 4.205 0.269 - 4TET H71 171 3.597 3.970 0.104 - 4TET H72 172 3.305 4.003 0.155 - 4TET H73 173 3.271 4.173 0.202 - 4TET H74 174 3.337 4.059 0.321 - 4TET H75 175 3.730 3.990 -0.187 - 4TET H76 176 3.826 3.837 -0.032 - 5CAP C89 177 4.709 3.134 0.683 - 5CAP O9 178 4.623 3.073 0.586 - 5CAP H77 179 4.814 3.106 0.665 - 5CAP H78 180 4.675 3.119 0.786 - 5CAP H79 181 4.712 3.242 0.663 - 6CAP C90 182 3.774 3.919 0.562 - 6CAP C91 183 3.744 4.055 0.496 - 6CAP C92 184 3.864 4.113 0.415 - 6CAP C93 185 3.705 4.156 0.608 - 6CAP O10 186 3.631 4.041 0.410 - 6CAP C94 187 3.641 3.976 0.298 - 6CAP O11 188 3.708 3.877 0.281 - 6CAP H80 189 3.681 3.873 0.597 - 6CAP H81 190 3.841 3.937 0.647 - 6CAP H82 191 3.818 3.844 0.496 - 6CAP H83 192 3.836 4.215 0.388 - 6CAP H84 193 3.889 4.052 0.328 - 6CAP H85 194 3.950 4.117 0.484 - 6CAP H86 195 3.797 4.197 0.653 - 6CAP H87 196 3.645 4.240 0.570 - 6CAP H88 197 3.646 4.101 0.681 - 4.34180 4.34180 4.34180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198000.0 - 197 - 1TET C1 1 3.915 2.704 0.780 - 1TET O1 2 3.972 2.663 0.879 - 1TET C2 3 3.992 2.772 0.672 - 1TET C3 4 4.123 2.821 0.692 - 1TET C4 5 4.192 2.893 0.590 - 1TET C5 6 4.137 2.921 0.464 - 1TET C6 7 4.218 2.983 0.354 - 1TET C7 8 4.156 3.055 0.248 - 1TET C8 9 4.235 3.089 0.138 - 1TET C9 10 4.365 3.066 0.144 - 1TET O2 11 4.435 3.108 0.031 - 1TET C10 12 4.542 3.199 0.054 - 1TET C11 13 4.431 2.993 0.242 - 1TET C12 14 4.353 2.949 0.350 - 1TET C13 15 4.021 3.105 0.252 - 1TET C14 16 3.983 3.190 0.357 - 1TET C15 17 3.849 3.234 0.370 - 1TET C16 18 3.758 3.201 0.267 - 1TET C17 19 3.795 3.114 0.165 - 1TET C18 20 3.929 3.067 0.156 - 1TET C19 21 3.687 3.057 0.068 - 1TET N1 22 3.672 3.150 -0.046 - 1TET C20 23 3.557 3.016 0.137 - 1TET C21 24 4.001 2.872 0.445 - 1TET C22 25 3.937 2.799 0.547 - 1TET H1 26 4.176 2.818 0.787 - 1TET H2 27 4.291 2.933 0.612 - 1TET H3 28 4.194 3.143 0.053 - 1TET H4 29 4.563 3.254 -0.038 - 1TET H5 30 4.631 3.142 0.080 - 1TET H6 31 4.510 3.270 0.132 - 1TET H7 32 4.533 2.963 0.224 - 1TET H8 33 4.400 2.894 0.431 - 1TET H9 34 4.056 3.226 0.429 - 1TET H10 35 3.824 3.295 0.455 - 1TET H11 36 3.655 3.234 0.280 - 1TET H12 37 3.954 2.998 0.075 - 1TET H13 38 3.723 2.965 0.021 - 1TET H14 39 3.690 3.249 -0.032 - 1TET H15 40 3.582 2.966 0.231 - 1TET H16 41 3.499 2.942 0.080 - 1TET H17 42 3.496 3.106 0.150 - 1TET H18 43 3.952 2.879 0.349 - 1TET H19 44 3.831 2.780 0.535 - 2TET C23 45 3.623 3.110 -0.172 - 2TET O3 46 3.588 2.995 -0.191 - 2TET C24 47 3.599 3.213 -0.267 - 2TET C25 48 3.517 3.195 -0.378 - 2TET C26 49 3.507 3.291 -0.478 - 2TET C27 50 3.574 3.405 -0.472 - 2TET C28 51 3.547 3.504 -0.573 - 2TET C29 52 3.647 3.562 -0.658 - 2TET C30 53 3.607 3.651 -0.761 - 2TET C31 54 3.472 3.675 -0.784 - 2TET O4 55 3.426 3.750 -0.886 - 2TET C32 56 3.493 3.747 -1.019 - 2TET C33 57 3.376 3.614 -0.703 - 2TET C34 58 3.413 3.530 -0.605 - 2TET C35 59 3.794 3.530 -0.647 - 2TET C36 60 3.851 3.400 -0.627 - 2TET C37 61 3.985 3.387 -0.612 - 2TET C38 62 4.076 3.493 -0.633 - 2TET C39 63 4.021 3.618 -0.665 - 2TET C40 64 3.880 3.645 -0.667 - 2TET C41 65 4.124 3.724 -0.693 - 2TET N2 66 4.160 3.783 -0.569 - 2TET C42 67 4.079 3.833 -0.794 - 2TET C43 68 3.663 3.425 -0.370 - 2TET C44 69 3.675 3.329 -0.268 - 2TET H20 70 3.470 3.098 -0.392 - 2TET H21 71 3.431 3.269 -0.552 - 2TET H22 72 3.682 3.690 -0.828 - 2TET H23 73 3.529 3.648 -1.045 - 2TET H24 74 3.577 3.816 -1.010 - 2TET H25 75 3.415 3.782 -1.088 - 2TET H26 76 3.272 3.640 -0.719 - 2TET H27 77 3.337 3.482 -0.544 - 2TET H28 78 3.784 3.319 -0.599 - 2TET H29 79 4.021 3.288 -0.587 - 2TET H30 80 4.183 3.478 -0.631 - 2TET H31 81 3.838 3.745 -0.673 - 2TET H32 82 4.214 3.678 -0.734 - 2TET H33 83 4.087 3.778 -0.499 - 2TET H34 84 4.158 3.904 -0.819 - 2TET H35 85 3.991 3.886 -0.757 - 2TET H36 86 4.046 3.785 -0.886 - 2TET H37 87 3.722 3.517 -0.368 - 2TET H38 88 3.741 3.348 -0.183 - 3TET C45 89 4.282 3.830 -0.537 - 3TET O5 90 4.376 3.844 -0.617 - 3TET C46 91 4.309 3.871 -0.395 - 3TET C47 92 4.440 3.882 -0.350 - 3TET C48 93 4.468 3.927 -0.220 - 3TET C49 94 4.363 3.943 -0.126 - 3TET C50 95 4.383 3.981 0.020 - 3TET C51 96 4.334 3.907 0.133 - 3TET C52 97 4.360 3.947 0.263 - 3TET C53 98 4.417 4.071 0.288 - 3TET O6 99 4.430 4.140 0.406 - 3TET C54 100 4.395 4.069 0.528 - 3TET C55 101 4.471 4.140 0.182 - 3TET C56 102 4.461 4.096 0.050 - 3TET C57 103 4.279 3.765 0.114 - 3TET C58 104 4.365 3.661 0.065 - 3TET C59 105 4.324 3.530 0.059 - 3TET C60 106 4.200 3.492 0.109 - 3TET C61 107 4.124 3.587 0.172 - 3TET C62 108 4.163 3.721 0.172 - 3TET C63 109 3.990 3.549 0.231 - 3TET N3 110 3.888 3.628 0.166 - 3TET C64 111 4.000 3.560 0.380 - 3TET C65 112 4.235 3.913 -0.164 - 3TET C66 113 4.206 3.882 -0.302 - 3TET H39 114 4.523 3.877 -0.419 - 3TET H40 115 4.569 3.957 -0.199 - 3TET H41 116 4.312 3.882 0.336 - 3TET H42 117 4.455 3.983 0.559 - 3TET H43 118 4.289 4.044 0.533 - 3TET H44 119 4.407 4.136 0.613 - 3TET H45 120 4.519 4.237 0.196 - 3TET H46 121 4.513 4.152 -0.028 - 3TET H47 122 4.461 3.680 0.019 - 3TET H48 123 4.387 3.461 0.004 - 3TET H49 124 4.172 3.388 0.103 - 3TET H50 125 4.096 3.794 0.214 - 3TET H51 126 3.979 3.443 0.209 - 3TET H52 127 3.883 3.728 0.184 - 3TET H53 128 4.011 3.658 0.426 - 3TET H54 129 4.079 3.493 0.415 - 3TET H55 130 3.903 3.526 0.419 - 3TET H56 131 4.156 3.913 -0.091 - 3TET H57 132 4.104 3.865 -0.337 - 4TET C67 133 3.799 3.582 0.070 - 4TET O7 134 3.784 3.461 0.050 - 4TET C68 135 3.725 3.680 -0.009 - 4TET C69 136 3.593 3.657 -0.061 - 4TET C70 137 3.531 3.748 -0.149 - 4TET C71 138 3.595 3.872 -0.183 - 4TET C72 139 3.530 3.963 -0.274 - 4TET C73 140 3.505 4.109 -0.247 - 4TET C74 141 3.450 4.186 -0.346 - 4TET C75 142 3.415 4.130 -0.470 - 4TET O8 143 3.362 4.220 -0.555 - 4TET C76 144 3.394 4.209 -0.695 - 4TET C77 145 3.429 3.992 -0.489 - 4TET C78 146 3.493 3.908 -0.394 - 4TET C79 147 3.534 4.175 -0.121 - 4TET C80 148 3.587 4.303 -0.121 - 4TET C81 149 3.623 4.366 0.002 - 4TET C82 150 3.613 4.298 0.125 - 4TET C83 151 3.559 4.168 0.123 - 4TET C84 152 3.520 4.112 0.003 - 4TET C85 153 3.554 4.091 0.254 - 4TET N4 154 3.658 3.988 0.239 - 4TET C86 155 3.410 4.039 0.276 - 4TET C87 156 3.725 3.897 -0.132 - 4TET C88 157 3.783 3.799 -0.047 - 4TET H58 158 3.542 3.568 -0.025 - 4TET H59 159 3.432 3.737 -0.193 - 4TET H60 160 3.427 4.292 -0.335 - 4TET H61 161 3.354 4.298 -0.743 - 4TET H62 162 3.346 4.120 -0.737 - 4TET H63 163 3.499 4.193 -0.720 - 4TET H64 164 3.413 3.954 -0.589 - 4TET H65 165 3.516 3.805 -0.416 - 4TET H66 166 3.599 4.360 -0.212 - 4TET H67 167 3.652 4.471 0.000 - 4TET H68 168 3.649 4.345 0.215 - 4TET H69 169 3.476 4.013 0.000 - 4TET H70 170 3.584 4.159 0.334 - 4TET H71 171 3.653 3.911 0.171 - 4TET H72 172 3.408 4.020 0.384 - 4TET H73 173 3.388 3.946 0.225 - 4TET H74 174 3.336 4.116 0.250 - 4TET H75 175 3.778 3.989 -0.154 - 4TET H76 176 3.888 3.808 -0.023 - 5CAP C89 177 3.706 2.605 0.841 - 5CAP O9 178 3.775 2.702 0.763 - 5CAP H77 179 3.761 2.511 0.853 - 5CAP H78 180 3.606 2.590 0.798 - 5CAP H79 181 3.697 2.642 0.943 - 6CAP C90 182 3.930 4.208 0.554 - 6CAP C91 183 3.937 4.095 0.452 - 6CAP C92 184 3.966 3.970 0.537 - 6CAP C93 185 4.050 4.125 0.352 - 6CAP O10 186 3.807 4.095 0.390 - 6CAP C94 187 3.778 3.998 0.296 - 6CAP O11 188 3.857 3.913 0.250 - 6CAP H80 189 3.920 4.304 0.504 - 6CAP H81 190 4.017 4.218 0.619 - 6CAP H82 191 3.844 4.191 0.619 - 6CAP H83 192 3.943 3.878 0.482 - 6CAP H84 193 3.899 3.972 0.624 - 6CAP H85 194 4.070 3.977 0.569 - 6CAP H86 195 4.019 4.188 0.268 - 6CAP H87 196 4.139 4.170 0.399 - 6CAP H88 197 4.078 4.030 0.307 - 4.32820 4.32820 4.32820 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200000.0 - 197 - 1TET C1 1 3.990 2.830 0.823 - 1TET O1 2 4.057 2.798 0.923 - 1TET C2 3 4.029 2.790 0.683 - 1TET C3 4 3.949 2.823 0.573 - 1TET C4 5 3.990 2.782 0.440 - 1TET C5 6 4.104 2.714 0.420 - 1TET C6 7 4.164 2.689 0.285 - 1TET C7 8 4.142 2.765 0.169 - 1TET C8 9 4.204 2.729 0.053 - 1TET C9 10 4.284 2.617 0.041 - 1TET O2 11 4.338 2.595 -0.084 - 1TET C10 12 4.475 2.551 -0.091 - 1TET C11 13 4.299 2.534 0.148 - 1TET C12 14 4.237 2.573 0.271 - 1TET C13 15 4.064 2.888 0.166 - 1TET C14 16 4.119 2.999 0.222 - 1TET C15 17 4.058 3.121 0.216 - 1TET C16 18 3.930 3.134 0.160 - 1TET C17 19 3.871 3.026 0.097 - 1TET C18 20 3.938 2.901 0.103 - 1TET C19 21 3.728 3.025 0.049 - 1TET N1 22 3.698 3.135 -0.046 - 1TET C20 23 3.638 3.040 0.173 - 1TET C21 24 4.182 2.682 0.535 - 1TET C22 25 4.149 2.721 0.666 - 1TET H1 26 3.854 2.875 0.579 - 1TET H2 27 3.929 2.807 0.353 - 1TET H3 28 4.184 2.784 -0.039 - 1TET H4 29 4.527 2.617 -0.020 - 1TET H5 30 4.519 2.569 -0.190 - 1TET H6 31 4.484 2.447 -0.057 - 1TET H7 32 4.364 2.448 0.151 - 1TET H8 33 4.241 2.501 0.352 - 1TET H9 34 4.215 2.976 0.267 - 1TET H10 35 4.103 3.209 0.263 - 1TET H11 36 3.869 3.223 0.176 - 1TET H12 37 3.894 2.811 0.062 - 1TET H13 38 3.707 2.928 0.002 - 1TET H14 39 3.696 3.231 -0.011 - 1TET H15 40 3.533 3.021 0.150 - 1TET H16 41 3.649 3.140 0.216 - 1TET H17 42 3.656 2.965 0.250 - 1TET H18 43 4.277 2.629 0.527 - 1TET H19 44 4.214 2.700 0.751 - 2TET C23 45 3.695 3.126 -0.183 - 2TET O3 46 3.681 3.016 -0.236 - 2TET C24 47 3.695 3.253 -0.253 - 2TET C25 48 3.597 3.276 -0.348 - 2TET C26 49 3.603 3.399 -0.418 - 2TET C27 50 3.694 3.500 -0.387 - 2TET C28 51 3.691 3.630 -0.452 - 2TET C29 52 3.806 3.707 -0.500 - 2TET C30 53 3.790 3.840 -0.544 - 2TET C31 54 3.666 3.902 -0.548 - 2TET O4 55 3.656 4.032 -0.591 - 2TET C32 56 3.557 4.108 -0.519 - 2TET C33 57 3.557 3.826 -0.503 - 2TET C34 58 3.572 3.692 -0.455 - 2TET C35 59 3.950 3.651 -0.510 - 2TET C36 60 3.972 3.516 -0.553 - 2TET C37 61 4.101 3.467 -0.563 - 2TET C38 62 4.210 3.551 -0.536 - 2TET C39 63 4.191 3.690 -0.502 - 2TET C40 64 4.057 3.735 -0.491 - 2TET C41 65 4.311 3.781 -0.484 - 2TET N2 66 4.286 3.878 -0.382 - 2TET C42 67 4.345 3.870 -0.609 - 2TET C43 68 3.785 3.480 -0.286 - 2TET C44 69 3.787 3.359 -0.222 - 2TET H20 70 3.519 3.203 -0.366 - 2TET H21 71 3.521 3.419 -0.487 - 2TET H22 72 3.876 3.891 -0.587 - 2TET H23 73 3.462 4.097 -0.571 - 2TET H24 74 3.581 4.214 -0.524 - 2TET H25 75 3.541 4.077 -0.415 - 2TET H26 76 3.453 3.857 -0.508 - 2TET H27 77 3.487 3.635 -0.418 - 2TET H28 78 3.889 3.451 -0.580 - 2TET H29 79 4.104 3.368 -0.607 - 2TET H30 80 4.316 3.526 -0.544 - 2TET H31 81 4.043 3.835 -0.451 - 2TET H32 82 4.397 3.715 -0.466 - 2TET H33 83 4.188 3.900 -0.363 - 2TET H34 84 4.266 3.941 -0.631 - 2TET H35 85 4.358 3.801 -0.692 - 2TET H36 86 4.439 3.921 -0.586 - 2TET H37 87 3.848 3.565 -0.257 - 2TET H38 88 3.855 3.338 -0.140 - 3TET C45 89 4.377 3.915 -0.284 - 3TET O5 90 4.493 3.894 -0.314 - 3TET C46 91 4.341 3.951 -0.145 - 3TET C47 92 4.438 4.001 -0.057 - 3TET C48 93 4.403 4.035 0.071 - 3TET C49 94 4.271 4.007 0.119 - 3TET C50 95 4.243 4.028 0.264 - 3TET C51 96 4.190 3.923 0.349 - 3TET C52 97 4.149 3.951 0.475 - 3TET C53 98 4.166 4.085 0.528 - 3TET O6 99 4.124 4.102 0.658 - 3TET C54 100 4.116 4.232 0.718 - 3TET C55 101 4.227 4.184 0.448 - 3TET C56 102 4.266 4.154 0.321 - 3TET C57 103 4.180 3.783 0.301 - 3TET C58 104 4.293 3.714 0.264 - 3TET C59 105 4.288 3.589 0.215 - 3TET C60 106 4.165 3.516 0.220 - 3TET C61 107 4.047 3.583 0.269 - 3TET C62 108 4.056 3.717 0.310 - 3TET C63 109 3.918 3.500 0.284 - 3TET N3 110 3.795 3.568 0.235 - 3TET C64 111 3.878 3.465 0.426 - 3TET C65 112 4.174 3.956 0.036 - 3TET C66 113 4.211 3.932 -0.097 - 3TET H39 114 4.539 4.015 -0.094 - 3TET H40 115 4.482 4.074 0.134 - 3TET H41 116 4.109 3.875 0.543 - 3TET H42 117 4.094 4.306 0.641 - 3TET H43 118 4.211 4.259 0.765 - 3TET H44 119 4.040 4.232 0.796 - 3TET H45 120 4.249 4.278 0.496 - 3TET H46 121 4.318 4.221 0.255 - 3TET H47 122 4.389 3.762 0.284 - 3TET H48 123 4.383 3.547 0.183 - 3TET H49 124 4.170 3.412 0.187 - 3TET H50 125 3.974 3.771 0.358 - 3TET H51 126 3.938 3.408 0.230 - 3TET H52 127 3.776 3.664 0.266 - 3TET H53 128 3.949 3.388 0.460 - 3TET H54 129 3.781 3.415 0.416 - 3TET H55 130 3.873 3.561 0.480 - 3TET H56 131 4.074 3.923 0.059 - 3TET H57 132 4.132 3.893 -0.160 - 4TET C67 133 3.706 3.523 0.140 - 4TET O7 134 3.709 3.405 0.108 - 4TET C68 135 3.603 3.617 0.083 - 4TET C69 136 3.598 3.755 0.132 - 4TET C70 137 3.499 3.845 0.090 - 4TET C71 138 3.404 3.804 -0.007 - 4TET C72 139 3.302 3.897 -0.063 - 4TET C73 140 3.324 4.040 -0.080 - 4TET C74 141 3.215 4.119 -0.115 - 4TET C75 142 3.095 4.061 -0.148 - 4TET O8 143 3.005 4.152 -0.199 - 4TET C76 144 2.865 4.131 -0.182 - 4TET C77 145 3.073 3.926 -0.146 - 4TET C78 146 3.173 3.842 -0.097 - 4TET C79 147 3.451 4.110 -0.058 - 4TET C80 148 3.466 4.218 0.030 - 4TET C81 149 3.597 4.272 0.044 - 4TET C82 150 3.711 4.214 -0.013 - 4TET C83 151 3.694 4.099 -0.097 - 4TET C84 152 3.563 4.056 -0.130 - 4TET C85 153 3.811 4.029 -0.167 - 4TET N4 154 3.827 4.081 -0.303 - 4TET C86 155 3.809 3.879 -0.167 - 4TET C87 156 3.407 3.669 -0.055 - 4TET C88 157 3.509 3.580 -0.013 - 4TET H58 158 3.666 3.789 0.209 - 4TET H59 159 3.504 3.946 0.128 - 4TET H60 160 3.229 4.227 -0.115 - 4TET H61 161 2.806 4.220 -0.204 - 4TET H62 162 2.843 4.094 -0.083 - 4TET H63 163 2.839 4.061 -0.262 - 4TET H64 164 2.972 3.887 -0.157 - 4TET H65 165 3.167 3.735 -0.076 - 4TET H66 166 3.380 4.258 0.084 - 4TET H67 167 3.617 4.354 0.112 - 4TET H68 168 3.811 4.244 0.018 - 4TET H69 169 3.552 3.972 -0.198 - 4TET H70 170 3.895 4.066 -0.108 - 4TET H71 171 3.747 4.075 -0.364 - 4TET H72 172 3.732 3.843 -0.236 - 4TET H73 173 3.799 3.842 -0.065 - 4TET H74 174 3.904 3.837 -0.198 - 4TET H75 175 3.350 3.636 -0.140 - 4TET H76 176 3.500 3.481 -0.057 - 5CAP C89 177 3.876 2.983 0.951 - 5CAP O9 178 3.885 2.911 0.828 - 5CAP H77 179 3.867 2.921 1.040 - 5CAP H78 180 3.784 3.044 0.956 - 5CAP H79 181 3.963 3.049 0.962 - 6CAP C90 182 3.946 4.317 -0.671 - 6CAP C91 183 4.021 4.259 -0.555 - 6CAP C92 184 4.069 4.387 -0.469 - 6CAP C93 185 4.146 4.178 -0.605 - 6CAP O10 186 3.929 4.175 -0.486 - 6CAP C94 187 3.946 4.126 -0.364 - 6CAP O11 188 4.053 4.103 -0.308 - 6CAP H80 189 3.910 4.240 -0.741 - 6CAP H81 190 4.014 4.383 -0.724 - 6CAP H82 191 3.860 4.370 -0.629 - 6CAP H83 192 3.978 4.428 -0.425 - 6CAP H84 193 4.127 4.460 -0.526 - 6CAP H85 194 4.135 4.345 -0.391 - 6CAP H86 195 4.219 4.248 -0.647 - 6CAP H87 196 4.195 4.122 -0.524 - 6CAP H88 197 4.109 4.112 -0.683 - 4.31516 4.31516 4.31516 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204000.0 - 197 - 1TET C1 1 4.473 2.747 0.651 - 1TET O1 2 4.595 2.731 0.649 - 1TET C2 3 4.394 2.720 0.529 - 1TET C3 4 4.270 2.785 0.511 - 1TET C4 5 4.201 2.759 0.394 - 1TET C5 6 4.238 2.667 0.299 - 1TET C6 7 4.148 2.624 0.190 - 1TET C7 8 4.065 2.709 0.108 - 1TET C8 9 3.975 2.655 0.018 - 1TET C9 10 3.972 2.514 -0.006 - 1TET O2 11 3.886 2.455 -0.089 - 1TET C10 12 3.838 2.517 -0.208 - 1TET C11 13 4.051 2.433 0.067 - 1TET C12 14 4.141 2.480 0.167 - 1TET C13 15 4.059 2.859 0.122 - 1TET C14 16 4.181 2.929 0.135 - 1TET C15 17 4.184 3.069 0.153 - 1TET C16 18 4.066 3.139 0.167 - 1TET C17 19 3.941 3.075 0.151 - 1TET C18 20 3.942 2.933 0.121 - 1TET C19 21 3.809 3.145 0.171 - 1TET N1 22 3.785 3.256 0.080 - 1TET C20 23 3.798 3.198 0.312 - 1TET C21 24 4.364 2.603 0.317 - 1TET C22 25 4.439 2.633 0.427 - 1TET H1 26 4.239 2.854 0.589 - 1TET H2 27 4.106 2.811 0.382 - 1TET H3 28 3.902 2.718 -0.033 - 1TET H4 29 3.916 2.585 -0.242 - 1TET H5 30 3.744 2.569 -0.188 - 1TET H6 31 3.816 2.444 -0.287 - 1TET H7 32 4.036 2.328 0.043 - 1TET H8 33 4.200 2.413 0.228 - 1TET H9 34 4.275 2.878 0.119 - 1TET H10 35 4.273 3.130 0.169 - 1TET H11 36 4.061 3.244 0.196 - 1TET H12 37 3.846 2.889 0.100 - 1TET H13 38 3.723 3.078 0.162 - 1TET H14 39 3.788 3.350 0.118 - 1TET H15 40 3.814 3.116 0.383 - 1TET H16 41 3.701 3.243 0.331 - 1TET H17 42 3.884 3.266 0.327 - 1TET H18 43 4.403 2.538 0.238 - 1TET H19 44 4.534 2.583 0.436 - 2TET C23 45 3.722 3.242 -0.045 - 2TET O3 46 3.684 3.125 -0.077 - 2TET C24 47 3.701 3.357 -0.130 - 2TET C25 48 3.607 3.357 -0.237 - 2TET C26 49 3.610 3.460 -0.326 - 2TET C27 50 3.704 3.561 -0.324 - 2TET C28 51 3.688 3.673 -0.418 - 2TET C29 52 3.796 3.729 -0.494 - 2TET C30 53 3.771 3.834 -0.568 - 2TET C31 54 3.644 3.894 -0.580 - 2TET O4 55 3.612 4.000 -0.663 - 2TET C32 56 3.674 4.014 -0.792 - 2TET C33 57 3.546 3.847 -0.505 - 2TET C34 58 3.563 3.729 -0.423 - 2TET C35 59 3.929 3.668 -0.500 - 2TET C36 60 3.948 3.532 -0.539 - 2TET C37 61 4.071 3.467 -0.524 - 2TET C38 62 4.179 3.541 -0.473 - 2TET C39 63 4.166 3.680 -0.442 - 2TET C40 64 4.044 3.741 -0.463 - 2TET C41 65 4.288 3.760 -0.389 - 2TET N2 66 4.266 3.812 -0.254 - 2TET C42 67 4.326 3.881 -0.483 - 2TET C43 68 3.800 3.556 -0.221 - 2TET C44 69 3.792 3.463 -0.114 - 2TET H20 70 3.531 3.281 -0.238 - 2TET H21 71 3.527 3.465 -0.396 - 2TET H22 72 3.850 3.879 -0.627 - 2TET H23 73 3.637 4.097 -0.853 - 2TET H24 74 3.657 3.924 -0.850 - 2TET H25 75 3.781 4.037 -0.782 - 2TET H26 76 3.454 3.904 -0.509 - 2TET H27 77 3.478 3.700 -0.362 - 2TET H28 78 3.859 3.474 -0.568 - 2TET H29 79 4.074 3.360 -0.534 - 2TET H30 80 4.272 3.485 -0.467 - 2TET H31 81 4.031 3.846 -0.436 - 2TET H32 82 4.372 3.691 -0.382 - 2TET H33 83 4.172 3.851 -0.241 - 2TET H34 84 4.410 3.933 -0.438 - 2TET H35 85 4.240 3.948 -0.485 - 2TET H36 86 4.350 3.851 -0.585 - 2TET H37 87 3.873 3.637 -0.216 - 2TET H38 88 3.861 3.477 -0.032 - 3TET C45 89 4.361 3.831 -0.155 - 3TET O5 90 4.474 3.791 -0.171 - 3TET C46 91 4.324 3.883 -0.029 - 3TET C47 92 4.413 3.966 0.046 - 3TET C48 93 4.364 4.014 0.169 - 3TET C49 94 4.239 3.988 0.220 - 3TET C50 95 4.195 4.045 0.350 - 3TET C51 96 4.127 3.976 0.452 - 3TET C52 97 4.104 4.039 0.576 - 3TET C53 98 4.130 4.176 0.590 - 3TET O6 99 4.110 4.249 0.708 - 3TET C54 100 4.123 4.183 0.834 - 3TET C55 101 4.194 4.249 0.488 - 3TET C56 102 4.224 4.181 0.371 - 3TET C57 103 4.097 3.834 0.443 - 3TET C58 104 4.194 3.737 0.424 - 3TET C59 105 4.167 3.603 0.422 - 3TET C60 106 4.039 3.554 0.437 - 3TET C61 107 3.933 3.651 0.451 - 3TET C62 108 3.961 3.789 0.451 - 3TET C63 109 3.793 3.605 0.461 - 3TET N3 110 3.711 3.671 0.363 - 3TET C64 111 3.738 3.629 0.601 - 3TET C65 112 4.157 3.903 0.140 - 3TET C66 113 4.192 3.856 0.019 - 3TET H39 114 4.520 3.966 0.029 - 3TET H40 115 4.440 4.063 0.227 - 3TET H41 116 4.061 3.984 0.658 - 3TET H42 117 4.213 4.120 0.834 - 3TET H43 118 4.040 4.113 0.848 - 3TET H44 119 4.125 4.249 0.921 - 3TET H45 120 4.215 4.354 0.509 - 3TET H46 121 4.262 4.244 0.291 - 3TET H47 122 4.294 3.775 0.413 - 3TET H48 123 4.244 3.528 0.409 - 3TET H49 124 4.024 3.447 0.422 - 3TET H50 125 3.890 3.871 0.467 - 3TET H51 126 3.789 3.497 0.444 - 3TET H52 127 3.671 3.762 0.389 - 3TET H53 128 3.629 3.624 0.608 - 3TET H54 129 3.756 3.732 0.632 - 3TET H55 130 3.787 3.554 0.664 - 3TET H56 131 4.061 3.879 0.183 - 3TET H57 132 4.128 3.793 -0.042 - 4TET C67 133 3.669 3.610 0.246 - 4TET O7 134 3.720 3.508 0.212 - 4TET C68 135 3.574 3.671 0.158 - 4TET C69 136 3.534 3.804 0.170 - 4TET C70 137 3.446 3.858 0.070 - 4TET C71 138 3.395 3.783 -0.039 - 4TET C72 139 3.293 3.830 -0.130 - 4TET C73 140 3.298 3.953 -0.196 - 4TET C74 141 3.196 3.989 -0.288 - 4TET C75 142 3.078 3.910 -0.307 - 4TET O8 143 2.973 3.936 -0.388 - 4TET C76 144 2.940 4.077 -0.407 - 4TET C77 145 3.073 3.792 -0.238 - 4TET C78 146 3.175 3.751 -0.149 - 4TET C79 147 3.408 4.054 -0.184 - 4TET C80 148 3.374 4.187 -0.151 - 4TET C81 149 3.468 4.284 -0.135 - 4TET C82 150 3.604 4.255 -0.156 - 4TET C83 151 3.639 4.128 -0.203 - 4TET C84 152 3.539 4.028 -0.219 - 4TET C85 153 3.787 4.089 -0.222 - 4TET N4 154 3.817 4.072 -0.364 - 4TET C86 155 3.829 3.943 -0.165 - 4TET C87 156 3.438 3.655 -0.050 - 4TET C88 157 3.527 3.600 0.044 - 4TET H58 158 3.567 3.856 0.259 - 4TET H59 159 3.413 3.961 0.079 - 4TET H60 160 3.216 4.070 -0.359 - 4TET H61 161 2.833 4.087 -0.394 - 4TET H62 162 2.968 4.103 -0.510 - 4TET H63 163 2.989 4.146 -0.337 - 4TET H64 164 2.987 3.727 -0.250 - 4TET H65 165 3.163 3.660 -0.092 - 4TET H66 166 3.268 4.206 -0.137 - 4TET H67 167 3.436 4.380 -0.099 - 4TET H68 168 3.678 4.328 -0.127 - 4TET H69 169 3.565 3.927 -0.249 - 4TET H70 170 3.852 4.162 -0.175 - 4TET H71 171 3.747 4.055 -0.436 - 4TET H72 172 3.821 3.935 -0.055 - 4TET H73 173 3.933 3.923 -0.192 - 4TET H74 174 3.769 3.861 -0.204 - 4TET H75 175 3.407 3.602 -0.140 - 4TET H76 176 3.553 3.499 0.015 - 5CAP C89 177 4.469 2.850 0.860 - 5CAP O9 178 4.398 2.793 0.749 - 5CAP H77 179 4.517 2.938 0.816 - 5CAP H78 180 4.555 2.788 0.890 - 5CAP H79 181 4.405 2.866 0.948 - 6CAP C90 182 4.165 4.204 -0.639 - 6CAP C91 183 4.022 4.259 -0.606 - 6CAP C92 184 3.947 4.299 -0.735 - 6CAP C93 185 4.030 4.388 -0.520 - 6CAP O10 186 3.932 4.163 -0.548 - 6CAP C94 187 3.935 4.134 -0.415 - 6CAP O11 188 4.030 4.146 -0.340 - 6CAP H80 189 4.217 4.272 -0.707 - 6CAP H81 190 4.162 4.108 -0.694 - 6CAP H82 191 4.217 4.188 -0.545 - 6CAP H83 192 3.849 4.344 -0.723 - 6CAP H84 193 3.941 4.209 -0.798 - 6CAP H85 194 4.005 4.374 -0.791 - 6CAP H86 195 4.103 4.453 -0.568 - 6CAP H87 196 3.932 4.437 -0.525 - 6CAP H88 197 4.062 4.363 -0.419 - 4.33777 4.33777 4.33777 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208000.0 - 197 - 1TET C1 1 4.105 2.829 0.778 - 1TET O1 2 3.992 2.838 0.827 - 1TET C2 3 4.127 2.769 0.638 - 1TET C3 4 4.017 2.751 0.555 - 1TET C4 5 4.038 2.702 0.427 - 1TET C5 6 4.160 2.682 0.369 - 1TET C6 7 4.172 2.634 0.227 - 1TET C7 8 4.109 2.707 0.120 - 1TET C8 9 4.097 2.646 -0.003 - 1TET C9 10 4.148 2.518 -0.032 - 1TET O2 11 4.144 2.474 -0.159 - 1TET C10 12 4.187 2.344 -0.190 - 1TET C11 13 4.216 2.449 0.071 - 1TET C12 14 4.226 2.506 0.204 - 1TET C13 15 4.068 2.845 0.132 - 1TET C14 16 4.162 2.932 0.186 - 1TET C15 17 4.126 3.063 0.201 - 1TET C16 18 3.997 3.107 0.171 - 1TET C17 19 3.904 3.024 0.115 - 1TET C18 20 3.937 2.888 0.102 - 1TET C19 21 3.760 3.075 0.071 - 1TET N1 22 3.770 3.198 -0.010 - 1TET C20 23 3.664 3.100 0.187 - 1TET C21 24 4.270 2.700 0.454 - 1TET C22 25 4.254 2.742 0.590 - 1TET H1 26 3.915 2.751 0.593 - 1TET H2 27 3.956 2.667 0.366 - 1TET H3 28 4.045 2.704 -0.078 - 1TET H4 29 4.288 2.314 -0.159 - 1TET H5 30 4.179 2.324 -0.298 - 1TET H6 31 4.120 2.279 -0.132 - 1TET H7 32 4.261 2.352 0.051 - 1TET H8 33 4.283 2.461 0.284 - 1TET H9 34 4.262 2.906 0.220 - 1TET H10 35 4.196 3.132 0.247 - 1TET H11 36 3.966 3.211 0.177 - 1TET H12 37 3.866 2.817 0.059 - 1TET H13 38 3.720 2.994 0.008 - 1TET H14 39 3.785 3.287 0.038 - 1TET H15 40 3.716 3.163 0.260 - 1TET H16 41 3.642 3.005 0.237 - 1TET H17 42 3.570 3.148 0.161 - 1TET H18 43 4.368 2.688 0.410 - 1TET H19 44 4.341 2.760 0.651 - 2TET C23 45 3.748 3.194 -0.144 - 2TET O3 46 3.733 3.082 -0.197 - 2TET C24 47 3.738 3.312 -0.231 - 2TET C25 48 3.633 3.326 -0.324 - 2TET C26 49 3.617 3.448 -0.390 - 2TET C27 50 3.712 3.555 -0.375 - 2TET C28 51 3.692 3.680 -0.447 - 2TET C29 52 3.794 3.753 -0.506 - 2TET C30 53 3.766 3.880 -0.556 - 2TET C31 54 3.641 3.937 -0.547 - 2TET O4 55 3.634 4.066 -0.593 - 2TET C32 56 3.512 4.094 -0.659 - 2TET C33 57 3.534 3.858 -0.493 - 2TET C34 58 3.563 3.734 -0.439 - 2TET C35 59 3.934 3.699 -0.519 - 2TET C36 60 3.952 3.563 -0.566 - 2TET C37 61 4.085 3.518 -0.583 - 2TET C38 62 4.191 3.596 -0.535 - 2TET C39 63 4.177 3.720 -0.486 - 2TET C40 64 4.047 3.778 -0.478 - 2TET C41 65 4.297 3.794 -0.439 - 2TET N2 66 4.287 3.824 -0.295 - 2TET C42 67 4.309 3.925 -0.525 - 2TET C43 68 3.811 3.540 -0.281 - 2TET C44 69 3.833 3.414 -0.211 - 2TET H20 70 3.557 3.249 -0.332 - 2TET H21 71 3.530 3.459 -0.455 - 2TET H22 72 3.846 3.942 -0.596 - 2TET H23 73 3.526 4.168 -0.738 - 2TET H24 74 3.439 4.124 -0.583 - 2TET H25 75 3.468 4.007 -0.707 - 2TET H26 76 3.436 3.901 -0.476 - 2TET H27 77 3.483 3.675 -0.397 - 2TET H28 78 3.873 3.497 -0.603 - 2TET H29 79 4.115 3.426 -0.633 - 2TET H30 80 4.290 3.552 -0.538 - 2TET H31 81 4.029 3.874 -0.435 - 2TET H32 82 4.388 3.734 -0.451 - 2TET H33 83 4.193 3.826 -0.256 - 2TET H34 84 4.276 3.903 -0.627 - 2TET H35 85 4.413 3.957 -0.510 - 2TET H36 86 4.246 4.003 -0.481 - 2TET H37 87 3.880 3.621 -0.261 - 2TET H38 88 3.913 3.402 -0.138 - 3TET C45 89 4.386 3.876 -0.213 - 3TET O5 90 4.500 3.892 -0.260 - 3TET C46 91 4.354 3.928 -0.080 - 3TET C47 92 4.459 3.939 0.015 - 3TET C48 93 4.430 3.971 0.146 - 3TET C49 94 4.295 4.000 0.186 - 3TET C50 95 4.262 4.035 0.321 - 3TET C51 96 4.184 3.950 0.403 - 3TET C52 97 4.129 3.997 0.526 - 3TET C53 98 4.157 4.127 0.573 - 3TET O6 99 4.095 4.160 0.686 - 3TET C54 100 4.159 4.265 0.767 - 3TET C55 101 4.245 4.210 0.496 - 3TET C56 102 4.285 4.164 0.366 - 3TET C57 103 4.159 3.807 0.378 - 3TET C58 104 4.264 3.725 0.344 - 3TET C59 105 4.253 3.587 0.328 - 3TET C60 106 4.124 3.533 0.345 - 3TET C61 107 4.013 3.612 0.376 - 3TET C62 108 4.032 3.751 0.395 - 3TET C63 109 3.872 3.554 0.394 - 3TET N3 110 3.787 3.621 0.298 - 3TET C64 111 3.822 3.571 0.530 - 3TET C65 112 4.198 3.997 0.086 - 3TET C66 113 4.226 3.963 -0.043 - 3TET H39 114 4.561 3.908 -0.007 - 3TET H40 115 4.515 3.970 0.213 - 3TET H41 116 4.066 3.930 0.583 - 3TET H42 117 4.149 4.240 0.872 - 3TET H43 118 4.106 4.359 0.745 - 3TET H44 119 4.268 4.273 0.751 - 3TET H45 120 4.263 4.310 0.532 - 3TET H46 121 4.337 4.231 0.297 - 3TET H47 122 4.365 3.766 0.337 - 3TET H48 123 4.342 3.526 0.311 - 3TET H49 124 4.113 3.426 0.333 - 3TET H50 125 3.952 3.822 0.419 - 3TET H51 126 3.879 3.447 0.371 - 3TET H52 127 3.739 3.706 0.332 - 3TET H53 128 3.722 3.529 0.541 - 3TET H54 129 3.817 3.675 0.563 - 3TET H55 130 3.882 3.515 0.602 - 3TET H56 131 4.092 4.016 0.104 - 3TET H57 132 4.155 3.970 -0.124 - 4TET C67 133 3.732 3.567 0.184 - 4TET O7 134 3.776 3.459 0.141 - 4TET C68 135 3.623 3.631 0.111 - 4TET C69 136 3.581 3.769 0.148 - 4TET C70 137 3.477 3.829 0.075 - 4TET C71 138 3.412 3.773 -0.039 - 4TET C72 139 3.306 3.841 -0.107 - 4TET C73 140 3.303 3.977 -0.153 - 4TET C74 141 3.182 4.016 -0.223 - 4TET C75 142 3.071 3.936 -0.242 - 4TET O8 143 2.972 3.990 -0.317 - 4TET C76 144 2.839 3.928 -0.316 - 4TET C77 145 3.075 3.807 -0.187 - 4TET C78 146 3.193 3.762 -0.130 - 4TET C79 147 3.413 4.067 -0.126 - 4TET C80 148 3.391 4.198 -0.082 - 4TET C81 149 3.502 4.286 -0.074 - 4TET C82 150 3.629 4.245 -0.106 - 4TET C83 151 3.657 4.113 -0.154 - 4TET C84 152 3.548 4.029 -0.163 - 4TET C85 153 3.794 4.073 -0.190 - 4TET N4 154 3.812 4.101 -0.332 - 4TET C86 155 3.824 3.923 -0.159 - 4TET C87 156 3.465 3.651 -0.077 - 4TET C88 157 3.568 3.585 -0.008 - 4TET H58 158 3.622 3.824 0.232 - 4TET H59 159 3.443 3.928 0.104 - 4TET H60 160 3.183 4.121 -0.249 - 4TET H61 161 2.772 3.987 -0.379 - 4TET H62 162 2.805 3.926 -0.212 - 4TET H63 163 2.834 3.826 -0.354 - 4TET H64 164 2.985 3.747 -0.197 - 4TET H65 165 3.190 3.656 -0.103 - 4TET H66 166 3.290 4.231 -0.057 - 4TET H67 167 3.480 4.387 -0.037 - 4TET H68 168 3.714 4.309 -0.088 - 4TET H69 169 3.561 3.928 -0.201 - 4TET H70 170 3.867 4.127 -0.128 - 4TET H71 171 3.729 4.094 -0.391 - 4TET H72 172 3.798 3.899 -0.056 - 4TET H73 173 3.931 3.902 -0.167 - 4TET H74 174 3.772 3.858 -0.231 - 4TET H75 175 3.431 3.602 -0.166 - 4TET H76 176 3.601 3.485 -0.036 - 5CAP C89 177 4.201 2.931 0.967 - 5CAP O9 178 4.217 2.873 0.833 - 5CAP H77 179 4.301 2.953 1.006 - 5CAP H78 180 4.147 2.867 1.036 - 5CAP H79 181 4.144 3.025 0.963 - 6CAP C90 182 4.142 4.243 -0.587 - 6CAP C91 183 4.020 4.318 -0.539 - 6CAP C92 184 3.956 4.395 -0.658 - 6CAP C93 185 4.054 4.432 -0.441 - 6CAP O10 186 3.911 4.229 -0.495 - 6CAP C94 187 3.923 4.169 -0.373 - 6CAP O11 188 4.024 4.164 -0.302 - 6CAP H80 189 4.211 4.303 -0.646 - 6CAP H81 190 4.115 4.152 -0.641 - 6CAP H82 191 4.205 4.222 -0.500 - 6CAP H83 192 3.865 4.445 -0.624 - 6CAP H84 193 3.927 4.327 -0.738 - 6CAP H85 194 4.023 4.463 -0.711 - 6CAP H86 195 3.964 4.479 -0.402 - 6CAP H87 196 4.105 4.391 -0.352 - 6CAP H88 197 4.110 4.509 -0.495 - 4.33504 4.33504 4.33504 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210000.0 - 197 - 1TET C1 1 4.297 2.991 0.740 - 1TET O1 2 4.205 3.032 0.814 - 1TET C2 3 4.251 2.923 0.619 - 1TET C3 4 4.345 2.843 0.561 - 1TET C4 5 4.310 2.757 0.458 - 1TET C5 6 4.179 2.762 0.403 - 1TET C6 7 4.141 2.680 0.292 - 1TET C7 8 4.095 2.732 0.169 - 1TET C8 9 4.065 2.647 0.058 - 1TET C9 10 4.089 2.510 0.062 - 1TET O2 11 4.064 2.410 -0.035 - 1TET C10 12 3.975 2.445 -0.140 - 1TET C11 13 4.148 2.461 0.179 - 1TET C12 14 4.169 2.542 0.293 - 1TET C13 15 4.082 2.873 0.141 - 1TET C14 16 4.190 2.955 0.125 - 1TET C15 17 4.171 3.088 0.099 - 1TET C16 18 4.047 3.146 0.088 - 1TET C17 19 3.933 3.068 0.111 - 1TET C18 20 3.954 2.929 0.129 - 1TET C19 21 3.797 3.115 0.122 - 1TET N1 22 3.772 3.199 0.008 - 1TET C20 23 3.772 3.207 0.252 - 1TET C21 24 4.081 2.841 0.464 - 1TET C22 25 4.120 2.926 0.570 - 1TET H1 26 4.446 2.841 0.600 - 1TET H2 27 4.385 2.695 0.412 - 1TET H3 28 4.035 2.690 -0.037 - 1TET H4 29 3.873 2.471 -0.111 - 1TET H5 30 3.968 2.365 -0.214 - 1TET H6 31 4.024 2.524 -0.197 - 1TET H7 32 4.193 2.363 0.178 - 1TET H8 33 4.220 2.494 0.377 - 1TET H9 34 4.294 2.927 0.126 - 1TET H10 35 4.261 3.145 0.078 - 1TET H11 36 4.033 3.249 0.058 - 1TET H12 37 3.874 2.856 0.139 - 1TET H13 38 3.731 3.028 0.114 - 1TET H14 39 3.760 3.300 0.021 - 1TET H15 40 3.860 3.263 0.283 - 1TET H16 41 3.747 3.135 0.331 - 1TET H17 42 3.686 3.273 0.238 - 1TET H18 43 3.981 2.831 0.423 - 1TET H19 44 4.057 3.007 0.609 - 2TET C23 45 3.726 3.152 -0.118 - 2TET O3 46 3.724 3.033 -0.150 - 2TET C24 47 3.701 3.248 -0.222 - 2TET C25 48 3.766 3.368 -0.242 - 2TET C26 49 3.730 3.457 -0.341 - 2TET C27 50 3.628 3.430 -0.439 - 2TET C28 51 3.598 3.522 -0.540 - 2TET C29 52 3.696 3.578 -0.621 - 2TET C30 53 3.655 3.662 -0.732 - 2TET C31 54 3.524 3.699 -0.756 - 2TET O4 55 3.505 3.785 -0.861 - 2TET C32 56 3.391 3.762 -0.944 - 2TET C33 57 3.430 3.654 -0.666 - 2TET C34 58 3.465 3.561 -0.564 - 2TET C35 59 3.842 3.548 -0.615 - 2TET C36 60 3.887 3.420 -0.616 - 2TET C37 61 4.017 3.386 -0.609 - 2TET C38 62 4.114 3.482 -0.607 - 2TET C39 63 4.076 3.617 -0.611 - 2TET C40 64 3.934 3.653 -0.617 - 2TET C41 65 4.186 3.725 -0.609 - 2TET N2 66 4.190 3.792 -0.481 - 2TET C42 67 4.158 3.824 -0.719 - 2TET C43 68 3.559 3.312 -0.411 - 2TET C44 69 3.599 3.222 -0.314 - 2TET H20 70 3.857 3.387 -0.185 - 2TET H21 71 3.793 3.543 -0.356 - 2TET H22 72 3.732 3.698 -0.800 - 2TET H23 73 3.303 3.722 -0.891 - 2TET H24 74 3.416 3.700 -1.031 - 2TET H25 75 3.368 3.859 -0.987 - 2TET H26 76 3.329 3.695 -0.669 - 2TET H27 77 3.384 3.527 -0.500 - 2TET H28 78 3.811 3.343 -0.623 - 2TET H29 79 4.039 3.280 -0.601 - 2TET H30 80 4.219 3.455 -0.617 - 2TET H31 81 3.905 3.758 -0.622 - 2TET H32 82 4.285 3.682 -0.626 - 2TET H33 83 4.114 3.777 -0.415 - 2TET H34 84 4.094 3.904 -0.681 - 2TET H35 85 4.103 3.779 -0.802 - 2TET H36 86 4.250 3.868 -0.756 - 2TET H37 87 3.474 3.288 -0.474 - 2TET H38 88 3.542 3.133 -0.293 - 3TET C45 89 4.295 3.851 -0.424 - 3TET O5 90 4.403 3.856 -0.491 - 3TET C46 91 4.293 3.896 -0.284 - 3TET C47 92 4.401 3.955 -0.227 - 3TET C48 93 4.393 4.009 -0.092 - 3TET C49 94 4.272 4.007 -0.020 - 3TET C50 95 4.264 4.064 0.110 - 3TET C51 96 4.228 3.987 0.231 - 3TET C52 97 4.238 4.045 0.354 - 3TET C53 98 4.297 4.174 0.373 - 3TET O6 99 4.337 4.214 0.502 - 3TET C54 100 4.344 4.357 0.525 - 3TET C55 101 4.319 4.255 0.257 - 3TET C56 102 4.299 4.197 0.129 - 3TET C57 103 4.206 3.845 0.222 - 3TET C58 104 4.303 3.762 0.174 - 3TET C59 105 4.280 3.629 0.166 - 3TET C60 106 4.162 3.572 0.201 - 3TET C61 107 4.056 3.652 0.237 - 3TET C62 108 4.079 3.786 0.254 - 3TET C63 109 3.914 3.594 0.267 - 3TET N3 110 3.814 3.654 0.187 - 3TET C64 111 3.883 3.615 0.418 - 3TET C65 112 4.163 3.943 -0.080 - 3TET C66 113 4.172 3.892 -0.213 - 3TET H39 114 4.498 3.953 -0.275 - 3TET H40 115 4.480 4.059 -0.049 - 3TET H41 116 4.226 3.987 0.444 - 3TET H42 117 4.366 4.374 0.632 - 3TET H43 118 4.251 4.407 0.496 - 3TET H44 119 4.427 4.399 0.467 - 3TET H45 120 4.361 4.356 0.259 - 3TET H46 121 4.320 4.263 0.045 - 3TET H47 122 4.398 3.804 0.140 - 3TET H48 123 4.358 3.565 0.126 - 3TET H49 124 4.143 3.465 0.199 - 3TET H50 125 3.998 3.846 0.293 - 3TET H51 126 3.923 3.487 0.246 - 3TET H52 127 3.815 3.756 0.194 - 3TET H53 128 3.852 3.718 0.432 - 3TET H54 129 3.973 3.598 0.477 - 3TET H55 130 3.807 3.551 0.463 - 3TET H56 131 4.075 3.933 -0.018 - 3TET H57 132 4.080 3.853 -0.256 - 4TET C67 133 3.752 3.602 0.074 - 4TET O7 134 3.742 3.480 0.048 - 4TET C68 135 3.700 3.698 -0.025 - 4TET C69 136 3.608 3.666 -0.123 - 4TET C70 137 3.567 3.756 -0.225 - 4TET C71 138 3.626 3.886 -0.235 - 4TET C72 139 3.592 3.976 -0.343 - 4TET C73 140 3.553 4.110 -0.331 - 4TET C74 141 3.500 4.176 -0.442 - 4TET C75 142 3.490 4.120 -0.567 - 4TET O8 143 3.436 4.196 -0.668 - 4TET C76 144 3.482 4.180 -0.806 - 4TET C77 145 3.534 3.989 -0.580 - 4TET C78 146 3.590 3.918 -0.475 - 4TET C79 147 3.550 4.184 -0.198 - 4TET C80 148 3.604 4.314 -0.191 - 4TET C81 149 3.603 4.385 -0.068 - 4TET C82 150 3.550 4.318 0.047 - 4TET C83 151 3.502 4.189 0.039 - 4TET C84 152 3.496 4.127 -0.085 - 4TET C85 153 3.459 4.114 0.164 - 4TET N4 154 3.545 4.001 0.190 - 4TET C86 155 3.316 4.058 0.164 - 4TET C87 156 3.722 3.918 -0.140 - 4TET C88 157 3.755 3.834 -0.039 - 4TET H58 158 3.551 3.574 -0.124 - 4TET H59 159 3.487 3.733 -0.295 - 4TET H60 160 3.468 4.280 -0.442 - 4TET H61 161 3.452 4.260 -0.874 - 4TET H62 162 3.442 4.088 -0.847 - 4TET H63 163 3.590 4.165 -0.814 - 4TET H64 164 3.537 3.942 -0.679 - 4TET H65 165 3.617 3.814 -0.483 - 4TET H66 166 3.638 4.369 -0.278 - 4TET H67 167 3.634 4.489 -0.063 - 4TET H68 168 3.541 4.367 0.143 - 4TET H69 169 3.453 4.028 -0.087 - 4TET H70 170 3.454 4.181 0.249 - 4TET H71 171 3.574 3.939 0.114 - 4TET H72 172 3.238 4.130 0.134 - 4TET H73 173 3.297 4.028 0.267 - 4TET H74 174 3.303 3.974 0.096 - 4TET H75 175 3.770 4.016 -0.153 - 4TET H76 176 3.829 3.864 0.033 - 5CAP C89 177 4.466 3.063 0.892 - 5CAP O9 178 4.426 3.011 0.761 - 5CAP H77 179 4.431 3.165 0.905 - 5CAP H78 180 4.573 3.059 0.913 - 5CAP H79 181 4.413 3.002 0.965 - 6CAP C90 182 3.711 4.243 0.558 - 6CAP C91 183 3.732 4.109 0.494 - 6CAP C92 184 3.702 4.001 0.594 - 6CAP C93 185 3.879 4.095 0.459 - 6CAP O10 186 3.641 4.106 0.384 - 6CAP C94 187 3.644 4.003 0.290 - 6CAP O11 188 3.709 3.899 0.294 - 6CAP H80 189 3.605 4.253 0.581 - 6CAP H81 190 3.739 4.324 0.489 - 6CAP H82 191 3.773 4.252 0.648 - 6CAP H83 192 3.754 4.020 0.688 - 6CAP H84 193 3.733 3.903 0.555 - 6CAP H85 194 3.595 3.994 0.615 - 6CAP H86 195 3.943 4.118 0.546 - 6CAP H87 196 3.914 3.996 0.429 - 6CAP H88 197 3.903 4.166 0.380 - 4.34215 4.34215 4.34215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212000.0 - 197 - 1TET C1 1 4.575 2.810 0.549 - 1TET O1 2 4.561 2.894 0.638 - 1TET C2 3 4.451 2.776 0.472 - 1TET C3 4 4.329 2.845 0.501 - 1TET C4 5 4.206 2.809 0.434 - 1TET C5 6 4.205 2.701 0.345 - 1TET C6 7 4.074 2.651 0.290 - 1TET C7 8 3.971 2.733 0.220 - 1TET C8 9 3.846 2.666 0.199 - 1TET C9 10 3.815 2.536 0.239 - 1TET O2 11 3.686 2.492 0.214 - 1TET C10 12 3.636 2.381 0.285 - 1TET C11 13 3.920 2.458 0.295 - 1TET C12 14 4.045 2.521 0.327 - 1TET C13 15 3.991 2.880 0.181 - 1TET C14 16 4.116 2.940 0.147 - 1TET C15 17 4.127 3.078 0.110 - 1TET C16 18 4.011 3.154 0.109 - 1TET C17 19 3.889 3.102 0.147 - 1TET C18 20 3.880 2.963 0.174 - 1TET C19 21 3.761 3.184 0.135 - 1TET N1 22 3.756 3.239 0.003 - 1TET C20 23 3.755 3.290 0.237 - 1TET C21 24 4.328 2.638 0.322 - 1TET C22 25 4.446 2.679 0.378 - 1TET H1 26 4.337 2.933 0.563 - 1TET H2 27 4.115 2.867 0.446 - 1TET H3 28 3.766 2.721 0.148 - 1TET H4 29 3.643 2.408 0.391 - 1TET H5 30 3.696 2.292 0.262 - 1TET H6 31 3.533 2.356 0.259 - 1TET H7 32 3.910 2.353 0.315 - 1TET H8 33 4.119 2.457 0.375 - 1TET H9 34 4.210 2.889 0.158 - 1TET H10 35 4.225 3.114 0.081 - 1TET H11 36 4.009 3.259 0.082 - 1TET H12 37 3.780 2.920 0.186 - 1TET H13 38 3.671 3.124 0.153 - 1TET H14 39 3.789 3.335 0.002 - 1TET H15 40 3.676 3.359 0.202 - 1TET H16 41 3.852 3.340 0.241 - 1TET H17 42 3.720 3.248 0.332 - 1TET H18 43 4.334 2.554 0.254 - 1TET H19 44 4.541 2.634 0.351 - 2TET C23 45 3.666 3.205 -0.099 - 2TET O3 46 3.586 3.117 -0.088 - 2TET C24 47 3.670 3.284 -0.227 - 2TET C25 48 3.579 3.266 -0.327 - 2TET C26 49 3.569 3.349 -0.434 - 2TET C27 50 3.658 3.459 -0.455 - 2TET C28 51 3.655 3.541 -0.578 - 2TET C29 52 3.769 3.582 -0.651 - 2TET C30 53 3.748 3.667 -0.756 - 2TET C31 54 3.617 3.701 -0.806 - 2TET O4 55 3.588 3.770 -0.923 - 2TET C32 56 3.691 3.789 -1.020 - 2TET C33 57 3.509 3.659 -0.737 - 2TET C34 58 3.528 3.577 -0.623 - 2TET C35 59 3.916 3.542 -0.616 - 2TET C36 60 3.950 3.407 -0.595 - 2TET C37 61 4.076 3.359 -0.589 - 2TET C38 62 4.181 3.451 -0.594 - 2TET C39 63 4.157 3.588 -0.609 - 2TET C40 64 4.018 3.630 -0.619 - 2TET C41 65 4.269 3.690 -0.610 - 2TET N2 66 4.269 3.773 -0.485 - 2TET C42 67 4.248 3.780 -0.729 - 2TET C43 68 3.761 3.469 -0.364 - 2TET C44 69 3.769 3.384 -0.253 - 2TET H20 70 3.500 3.192 -0.324 - 2TET H21 71 3.499 3.312 -0.508 - 2TET H22 72 3.837 3.700 -0.808 - 2TET H23 73 3.745 3.695 -1.031 - 2TET H24 74 3.761 3.870 -0.997 - 2TET H25 75 3.646 3.822 -1.114 - 2TET H26 76 3.409 3.683 -0.774 - 2TET H27 77 3.441 3.550 -0.564 - 2TET H28 78 3.867 3.340 -0.618 - 2TET H29 79 4.098 3.252 -0.593 - 2TET H30 80 4.283 3.412 -0.589 - 2TET H31 81 3.997 3.736 -0.625 - 2TET H32 82 4.366 3.638 -0.611 - 2TET H33 83 4.185 3.769 -0.427 - 2TET H34 84 4.254 3.730 -0.826 - 2TET H35 85 4.324 3.856 -0.750 - 2TET H36 86 4.152 3.833 -0.728 - 2TET H37 87 3.834 3.549 -0.374 - 2TET H38 88 3.850 3.387 -0.180 - 3TET C45 89 4.364 3.861 -0.443 - 3TET O5 90 4.466 3.859 -0.508 - 3TET C46 91 4.341 3.945 -0.323 - 3TET C47 92 4.209 3.947 -0.259 - 3TET C48 93 4.185 4.021 -0.145 - 3TET C49 94 4.288 4.091 -0.084 - 3TET C50 95 4.263 4.160 0.037 - 3TET C51 96 4.229 4.088 0.153 - 3TET C52 97 4.194 4.169 0.264 - 3TET C53 98 4.194 4.305 0.267 - 3TET O6 99 4.160 4.386 0.374 - 3TET C54 100 4.205 4.340 0.499 - 3TET C55 101 4.244 4.373 0.151 - 3TET C56 102 4.274 4.301 0.034 - 3TET C57 103 4.231 3.936 0.166 - 3TET C58 104 4.338 3.861 0.122 - 3TET C59 105 4.334 3.724 0.113 - 3TET C60 106 4.212 3.657 0.146 - 3TET C61 107 4.096 3.727 0.196 - 3TET C62 108 4.113 3.866 0.205 - 3TET C63 109 3.973 3.653 0.249 - 3TET N3 110 3.858 3.707 0.178 - 3TET C64 111 3.950 3.688 0.399 - 3TET C65 112 4.414 4.089 -0.143 - 3TET C66 113 4.438 4.017 -0.265 - 3TET H39 114 4.128 3.895 -0.309 - 3TET H40 115 4.084 4.029 -0.107 - 3TET H41 116 4.159 4.114 0.351 - 3TET H42 117 4.236 4.421 0.568 - 3TET H43 118 4.297 4.280 0.493 - 3TET H44 119 4.130 4.278 0.548 - 3TET H45 120 4.254 4.482 0.151 - 3TET H46 121 4.308 4.361 -0.050 - 3TET H47 122 4.428 3.918 0.100 - 3TET H48 123 4.421 3.675 0.072 - 3TET H49 124 4.200 3.549 0.143 - 3TET H50 125 4.027 3.927 0.231 - 3TET H51 126 3.989 3.546 0.235 - 3TET H52 127 3.830 3.801 0.204 - 3TET H53 128 3.937 3.795 0.404 - 3TET H54 129 4.043 3.662 0.452 - 3TET H55 130 3.864 3.636 0.445 - 3TET H56 131 4.495 4.145 -0.097 - 3TET H57 132 4.538 4.019 -0.308 - 4TET C67 133 3.796 3.642 0.076 - 4TET O7 134 3.822 3.524 0.054 - 4TET C68 135 3.724 3.722 -0.023 - 4TET C69 136 3.620 3.670 -0.097 - 4TET C70 137 3.550 3.755 -0.185 - 4TET C71 138 3.585 3.887 -0.204 - 4TET C72 139 3.510 3.968 -0.302 - 4TET C73 140 3.461 4.103 -0.275 - 4TET C74 141 3.388 4.170 -0.377 - 4TET C75 142 3.359 4.109 -0.498 - 4TET O8 143 3.282 4.180 -0.586 - 4TET C76 144 3.277 4.136 -0.725 - 4TET C77 145 3.400 3.975 -0.518 - 4TET C78 146 3.477 3.911 -0.421 - 4TET C79 147 3.483 4.178 -0.145 - 4TET C80 148 3.520 4.315 -0.151 - 4TET C81 149 3.524 4.389 -0.034 - 4TET C82 150 3.495 4.326 0.089 - 4TET C83 151 3.459 4.190 0.093 - 4TET C84 152 3.459 4.118 -0.027 - 4TET C85 153 3.437 4.109 0.221 - 4TET N4 154 3.530 4.006 0.239 - 4TET C86 155 3.294 4.049 0.215 - 4TET C87 156 3.694 3.942 -0.130 - 4TET C88 157 3.763 3.856 -0.037 - 4TET H58 158 3.600 3.563 -0.087 - 4TET H59 159 3.471 3.723 -0.252 - 4TET H60 160 3.343 4.269 -0.365 - 4TET H61 161 3.233 4.216 -0.786 - 4TET H62 162 3.210 4.051 -0.734 - 4TET H63 163 3.378 4.106 -0.754 - 4TET H64 164 3.377 3.931 -0.613 - 4TET H65 165 3.517 3.812 -0.441 - 4TET H66 166 3.538 4.359 -0.249 - 4TET H67 167 3.529 4.497 -0.030 - 4TET H68 168 3.497 4.390 0.177 - 4TET H69 169 3.418 4.016 -0.025 - 4TET H70 170 3.445 4.180 0.304 - 4TET H71 171 3.549 3.948 0.157 - 4TET H72 172 3.259 4.029 0.317 - 4TET H73 173 3.298 3.951 0.166 - 4TET H74 174 3.224 4.112 0.160 - 4TET H75 175 3.726 4.045 -0.145 - 4TET H76 176 3.843 3.895 0.025 - 5CAP C89 177 4.793 2.756 0.609 - 5CAP O9 178 4.689 2.744 0.511 - 5CAP H77 179 4.763 2.699 0.698 - 5CAP H78 180 4.814 2.858 0.642 - 5CAP H79 181 4.886 2.704 0.581 - 6CAP C90 182 3.694 4.166 0.654 - 6CAP C91 183 3.731 4.072 0.548 - 6CAP C92 184 3.725 3.932 0.613 - 6CAP C93 185 3.871 4.101 0.494 - 6CAP O10 186 3.624 4.075 0.448 - 6CAP C94 187 3.634 4.004 0.329 - 6CAP O11 188 3.734 3.942 0.286 - 6CAP H80 189 3.598 4.136 0.695 - 6CAP H81 190 3.686 4.268 0.616 - 6CAP H82 191 3.763 4.175 0.738 - 6CAP H83 192 3.798 3.931 0.695 - 6CAP H84 193 3.752 3.851 0.545 - 6CAP H85 194 3.623 3.915 0.649 - 6CAP H86 195 3.941 4.109 0.577 - 6CAP H87 196 3.911 4.028 0.423 - 6CAP H88 197 3.873 4.194 0.435 - 4.31611 4.31611 4.31611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214000.0 - 197 - 1TET C1 1 4.027 2.812 -0.412 - 1TET O1 2 4.018 2.709 -0.471 - 1TET C2 3 4.070 2.808 -0.272 - 1TET C3 4 4.125 2.692 -0.215 - 1TET C4 5 4.146 2.687 -0.072 - 1TET C5 6 4.124 2.798 0.006 - 1TET C6 7 4.147 2.794 0.150 - 1TET C7 8 4.066 2.854 0.246 - 1TET C8 9 4.113 2.879 0.374 - 1TET C9 10 4.229 2.814 0.422 - 1TET O2 11 4.265 2.833 0.552 - 1TET C10 12 4.409 2.826 0.584 - 1TET C11 13 4.306 2.742 0.329 - 1TET C12 14 4.266 2.729 0.194 - 1TET C13 15 3.930 2.893 0.222 - 1TET C14 16 3.838 2.800 0.167 - 1TET C15 17 3.701 2.834 0.150 - 1TET C16 18 3.657 2.961 0.184 - 1TET C17 19 3.749 3.054 0.239 - 1TET C18 20 3.887 3.020 0.255 - 1TET C19 21 3.694 3.191 0.278 - 1TET N1 22 3.700 3.285 0.167 - 1TET C20 23 3.764 3.255 0.398 - 1TET C21 24 4.077 2.914 -0.055 - 1TET C22 25 4.047 2.921 -0.191 - 1TET H1 26 4.137 2.603 -0.277 - 1TET H2 27 4.184 2.593 -0.031 - 1TET H3 28 4.057 2.939 0.444 - 1TET H4 29 4.426 2.722 0.613 - 1TET H5 30 4.438 2.884 0.673 - 1TET H6 31 4.478 2.853 0.504 - 1TET H7 32 4.394 2.692 0.371 - 1TET H8 33 4.333 2.691 0.117 - 1TET H9 34 3.871 2.699 0.145 - 1TET H10 35 3.625 2.768 0.109 - 1TET H11 36 3.555 2.996 0.173 - 1TET H12 37 3.962 3.091 0.287 - 1TET H13 38 3.592 3.179 0.315 - 1TET H14 39 3.787 3.339 0.163 - 1TET H15 40 3.856 3.308 0.372 - 1TET H16 41 3.793 3.184 0.478 - 1TET H17 42 3.697 3.329 0.442 - 1TET H18 43 4.066 3.004 0.004 - 1TET H19 44 4.015 3.020 -0.223 - 2TET C23 45 3.607 3.298 0.066 - 2TET O3 46 3.501 3.235 0.081 - 2TET C24 47 3.622 3.374 -0.057 - 2TET C25 48 3.744 3.420 -0.100 - 2TET C26 49 3.753 3.508 -0.213 - 2TET C27 50 3.645 3.533 -0.296 - 2TET C28 51 3.650 3.607 -0.423 - 2TET C29 52 3.747 3.591 -0.523 - 2TET C30 53 3.741 3.667 -0.637 - 2TET C31 54 3.627 3.745 -0.666 - 2TET O4 55 3.607 3.809 -0.788 - 2TET C32 56 3.702 3.787 -0.892 - 2TET C33 57 3.530 3.766 -0.568 - 2TET C34 58 3.546 3.702 -0.446 - 2TET C35 59 3.872 3.510 -0.506 - 2TET C36 60 3.877 3.376 -0.471 - 2TET C37 61 3.997 3.307 -0.470 - 2TET C38 62 4.114 3.374 -0.503 - 2TET C39 63 4.112 3.510 -0.525 - 2TET C40 64 3.992 3.577 -0.521 - 2TET C41 65 4.236 3.584 -0.566 - 2TET N2 66 4.248 3.692 -0.474 - 2TET C42 67 4.220 3.630 -0.711 - 2TET C43 68 3.523 3.476 -0.254 - 2TET C44 69 3.512 3.398 -0.141 - 2TET H20 70 3.837 3.396 -0.050 - 2TET H21 71 3.847 3.549 -0.250 - 2TET H22 72 3.818 3.656 -0.713 - 2TET H23 73 3.676 3.856 -0.973 - 2TET H24 74 3.711 3.683 -0.921 - 2TET H25 75 3.802 3.821 -0.858 - 2TET H26 76 3.447 3.833 -0.584 - 2TET H27 77 3.464 3.708 -0.375 - 2TET H28 78 3.788 3.319 -0.449 - 2TET H29 79 3.996 3.201 -0.441 - 2TET H30 80 4.206 3.317 -0.498 - 2TET H31 81 3.987 3.681 -0.551 - 2TET H32 82 4.321 3.517 -0.551 - 2TET H33 83 4.186 3.683 -0.394 - 2TET H34 84 4.186 3.549 -0.777 - 2TET H35 85 4.310 3.673 -0.756 - 2TET H36 86 4.147 3.711 -0.713 - 2TET H37 87 3.428 3.492 -0.304 - 2TET H38 88 3.415 3.358 -0.114 - 3TET C45 89 4.375 3.749 -0.441 - 3TET O5 90 4.464 3.738 -0.524 - 3TET C46 91 4.396 3.822 -0.317 - 3TET C47 92 4.288 3.852 -0.237 - 3TET C48 93 4.299 3.934 -0.127 - 3TET C49 94 4.417 3.987 -0.084 - 3TET C50 95 4.424 4.068 0.044 - 3TET C51 96 4.372 4.018 0.169 - 3TET C52 97 4.367 4.111 0.273 - 3TET C53 98 4.410 4.237 0.266 - 3TET O6 99 4.422 4.316 0.374 - 3TET C54 100 4.324 4.423 0.387 - 3TET C55 101 4.465 4.282 0.147 - 3TET C56 102 4.470 4.200 0.036 - 3TET C57 103 4.334 3.874 0.186 - 3TET C58 104 4.427 3.766 0.160 - 3TET C59 105 4.385 3.635 0.177 - 3TET C60 106 4.260 3.612 0.228 - 3TET C61 107 4.168 3.712 0.264 - 3TET C62 108 4.205 3.847 0.236 - 3TET C63 109 4.033 3.675 0.330 - 3TET N3 110 3.919 3.728 0.253 - 3TET C64 111 4.034 3.746 0.472 - 3TET C65 112 4.529 3.957 -0.161 - 3TET C66 113 4.521 3.870 -0.270 - 3TET H39 114 4.189 3.817 -0.266 - 3TET H40 115 4.213 3.944 -0.060 - 3TET H41 116 4.333 4.070 0.367 - 3TET H42 117 4.374 4.518 0.406 - 3TET H43 118 4.263 4.410 0.477 - 3TET H44 119 4.265 4.431 0.295 - 3TET H45 120 4.495 4.387 0.146 - 3TET H46 121 4.510 4.239 -0.057 - 3TET H47 122 4.523 3.790 0.116 - 3TET H48 123 4.455 3.553 0.163 - 3TET H49 124 4.234 3.509 0.250 - 3TET H50 125 4.133 3.927 0.246 - 3TET H51 126 4.035 3.568 0.353 - 3TET H52 127 3.885 3.824 0.261 - 3TET H53 128 4.047 3.855 0.468 - 3TET H54 129 4.122 3.712 0.527 - 3TET H55 130 3.945 3.717 0.529 - 3TET H56 131 4.630 3.979 -0.132 - 3TET H57 132 4.612 3.839 -0.318 - 4TET C67 133 3.828 3.641 0.200 - 4TET O7 134 3.841 3.519 0.206 - 4TET C68 135 3.715 3.688 0.123 - 4TET C69 136 3.590 3.631 0.143 - 4TET C70 137 3.483 3.677 0.073 - 4TET C71 138 3.495 3.763 -0.034 - 4TET C72 139 3.382 3.797 -0.119 - 4TET C73 140 3.356 3.931 -0.171 - 4TET C74 141 3.253 3.954 -0.262 - 4TET C75 142 3.173 3.848 -0.309 - 4TET O8 143 3.074 3.872 -0.401 - 4TET C76 144 3.028 3.760 -0.482 - 4TET C77 145 3.198 3.720 -0.256 - 4TET C78 146 3.299 3.697 -0.163 - 4TET C79 147 3.427 4.051 -0.122 - 4TET C80 148 3.479 4.139 -0.212 - 4TET C81 149 3.544 4.249 -0.168 - 4TET C82 150 3.567 4.267 -0.034 - 4TET C83 151 3.516 4.179 0.065 - 4TET C84 152 3.444 4.068 0.015 - 4TET C85 153 3.558 4.205 0.207 - 4TET N4 154 3.634 4.084 0.249 - 4TET C86 155 3.432 4.218 0.296 - 4TET C87 156 3.627 3.819 -0.059 - 4TET C88 157 3.737 3.784 0.026 - 4TET H58 158 3.584 3.556 0.222 - 4TET H59 159 3.385 3.638 0.100 - 4TET H60 160 3.239 4.056 -0.292 - 4TET H61 161 2.957 3.697 -0.427 - 4TET H62 162 3.107 3.700 -0.527 - 4TET H63 163 2.969 3.805 -0.562 - 4TET H64 164 3.142 3.634 -0.294 - 4TET H65 165 3.306 3.592 -0.133 - 4TET H66 166 3.478 4.125 -0.319 - 4TET H67 167 3.589 4.318 -0.240 - 4TET H68 168 3.631 4.347 0.001 - 4TET H69 169 3.409 3.996 0.089 - 4TET H70 170 3.612 4.299 0.216 - 4TET H71 171 3.640 4.014 0.174 - 4TET H72 172 3.364 4.290 0.250 - 4TET H73 173 3.463 4.252 0.395 - 4TET H74 174 3.377 4.125 0.307 - 4TET H75 175 3.641 3.879 -0.147 - 4TET H76 176 3.835 3.826 0.005 - 5CAP C89 177 3.955 2.936 -0.605 - 5CAP O9 178 3.996 2.933 -0.464 - 5CAP H77 179 3.949 3.041 -0.637 - 5CAP H78 180 3.855 2.891 -0.604 - 5CAP H79 181 4.018 2.882 -0.675 - 6CAP C90 182 3.878 4.349 0.553 - 6CAP C91 183 3.882 4.209 0.496 - 6CAP C92 184 3.868 4.109 0.606 - 6CAP C93 185 4.014 4.197 0.424 - 6CAP O10 186 3.769 4.209 0.408 - 6CAP C94 187 3.744 4.094 0.335 - 6CAP O11 188 3.803 3.988 0.341 - 6CAP H80 189 3.777 4.378 0.584 - 6CAP H81 190 3.908 4.421 0.476 - 6CAP H82 191 3.946 4.353 0.639 - 6CAP H83 192 3.773 4.111 0.661 - 6CAP H84 193 3.952 4.111 0.675 - 6CAP H85 194 3.880 4.006 0.573 - 6CAP H86 195 4.095 4.229 0.491 - 6CAP H87 196 4.037 4.093 0.395 - 6CAP H88 197 4.008 4.257 0.333 - 4.35111 4.35111 4.35111 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218000.0 - 197 - 1TET C1 1 4.108 2.982 0.839 - 1TET O1 2 4.027 3.057 0.889 - 1TET C2 3 4.132 3.003 0.692 - 1TET C3 4 4.230 2.926 0.625 - 1TET C4 5 4.259 2.945 0.492 - 1TET C5 6 4.183 3.037 0.419 - 1TET C6 7 4.216 3.058 0.277 - 1TET C7 8 4.121 3.045 0.169 - 1TET C8 9 4.172 3.065 0.041 - 1TET C9 10 4.303 3.093 0.008 - 1TET O2 11 4.331 3.104 -0.123 - 1TET C10 12 4.449 3.166 -0.153 - 1TET C11 13 4.392 3.103 0.110 - 1TET C12 14 4.346 3.098 0.243 - 1TET C13 15 3.984 3.009 0.191 - 1TET C14 16 3.942 2.916 0.284 - 1TET C15 17 3.807 2.881 0.309 - 1TET C16 18 3.705 2.949 0.236 - 1TET C17 19 3.741 3.048 0.149 - 1TET C18 20 3.873 3.083 0.129 - 1TET C19 21 3.619 3.120 0.075 - 1TET N1 22 3.665 3.175 -0.049 - 1TET C20 23 3.572 3.234 0.167 - 1TET C21 24 4.081 3.111 0.484 - 1TET C22 25 4.058 3.100 0.620 - 1TET H1 26 4.298 2.862 0.681 - 1TET H2 27 4.344 2.895 0.443 - 1TET H3 28 4.104 3.065 -0.043 - 1TET H4 29 4.464 3.267 -0.113 - 1TET H5 30 4.468 3.175 -0.260 - 1TET H6 31 4.533 3.107 -0.116 - 1TET H7 32 4.500 3.109 0.091 - 1TET H8 33 4.420 3.121 0.318 - 1TET H9 34 4.019 2.869 0.343 - 1TET H10 35 3.788 2.806 0.386 - 1TET H11 36 3.600 2.927 0.252 - 1TET H12 37 3.901 3.165 0.064 - 1TET H13 38 3.544 3.040 0.061 - 1TET H14 39 3.734 3.250 -0.045 - 1TET H15 40 3.519 3.197 0.255 - 1TET H16 41 3.498 3.290 0.110 - 1TET H17 42 3.657 3.291 0.205 - 1TET H18 43 4.025 3.192 0.437 - 1TET H19 44 3.980 3.163 0.663 - 2TET C23 45 3.580 3.164 -0.165 - 2TET O3 46 3.489 3.080 -0.165 - 2TET C24 47 3.589 3.256 -0.282 - 2TET C25 48 3.669 3.367 -0.284 - 2TET C26 49 3.675 3.456 -0.402 - 2TET C27 50 3.591 3.433 -0.516 - 2TET C28 51 3.586 3.527 -0.629 - 2TET C29 52 3.701 3.571 -0.695 - 2TET C30 53 3.686 3.657 -0.804 - 2TET C31 54 3.565 3.700 -0.847 - 2TET O4 55 3.569 3.776 -0.962 - 2TET C32 56 3.456 3.862 -0.991 - 2TET C33 57 3.450 3.659 -0.790 - 2TET C34 58 3.460 3.569 -0.679 - 2TET C35 59 3.841 3.530 -0.666 - 2TET C36 60 3.872 3.392 -0.648 - 2TET C37 61 3.995 3.358 -0.609 - 2TET C38 62 4.100 3.451 -0.586 - 2TET C39 63 4.078 3.587 -0.628 - 2TET C40 64 3.950 3.627 -0.659 - 2TET C41 65 4.204 3.674 -0.618 - 2TET N2 66 4.211 3.752 -0.499 - 2TET C42 67 4.210 3.772 -0.736 - 2TET C43 68 3.504 3.323 -0.508 - 2TET C44 69 3.513 3.234 -0.401 - 2TET H20 70 3.729 3.395 -0.197 - 2TET H21 71 3.727 3.548 -0.383 - 2TET H22 72 3.776 3.698 -0.848 - 2TET H23 73 3.436 3.915 -0.897 - 2TET H24 74 3.365 3.804 -1.011 - 2TET H25 75 3.470 3.922 -1.081 - 2TET H26 76 3.353 3.699 -0.821 - 2TET H27 77 3.368 3.530 -0.637 - 2TET H28 78 3.788 3.326 -0.667 - 2TET H29 79 4.019 3.255 -0.585 - 2TET H30 80 4.192 3.414 -0.543 - 2TET H31 81 3.925 3.730 -0.683 - 2TET H32 82 4.292 3.609 -0.627 - 2TET H33 83 4.130 3.747 -0.437 - 2TET H34 84 4.115 3.823 -0.749 - 2TET H35 85 4.252 3.723 -0.825 - 2TET H36 86 4.275 3.856 -0.712 - 2TET H37 87 3.433 3.299 -0.586 - 2TET H38 88 3.445 3.150 -0.402 - 3TET C45 89 4.334 3.773 -0.435 - 3TET O5 90 4.440 3.749 -0.497 - 3TET C46 91 4.337 3.809 -0.299 - 3TET C47 92 4.219 3.818 -0.222 - 3TET C48 93 4.223 3.858 -0.085 - 3TET C49 94 4.346 3.876 -0.025 - 3TET C50 95 4.343 3.914 0.119 - 3TET C51 96 4.281 3.832 0.224 - 3TET C52 97 4.281 3.875 0.355 - 3TET C53 98 4.343 3.994 0.395 - 3TET O6 99 4.334 4.023 0.531 - 3TET C54 100 4.357 4.153 0.583 - 3TET C55 101 4.409 4.071 0.294 - 3TET C56 102 4.411 4.031 0.163 - 3TET C57 103 4.224 3.698 0.195 - 3TET C58 104 4.302 3.603 0.133 - 3TET C59 105 4.265 3.472 0.120 - 3TET C60 106 4.146 3.430 0.176 - 3TET C61 107 4.060 3.519 0.234 - 3TET C62 108 4.100 3.654 0.246 - 3TET C63 109 3.924 3.478 0.271 - 3TET N3 110 3.830 3.566 0.196 - 3TET C64 111 3.895 3.509 0.415 - 3TET C65 112 4.465 3.858 -0.096 - 3TET C66 113 4.465 3.835 -0.236 - 3TET H39 114 4.119 3.799 -0.260 - 3TET H40 115 4.127 3.870 -0.036 - 3TET H41 116 4.230 3.813 0.429 - 3TET H42 117 4.321 4.227 0.511 - 3TET H43 118 4.463 4.168 0.606 - 3TET H44 119 4.305 4.159 0.679 - 3TET H45 120 4.471 4.153 0.330 - 3TET H46 121 4.472 4.092 0.097 - 3TET H47 122 4.400 3.640 0.106 - 3TET H48 123 4.327 3.397 0.073 - 3TET H49 124 4.109 3.330 0.155 - 3TET H50 125 4.043 3.731 0.296 - 3TET H51 126 3.898 3.374 0.249 - 3TET H52 127 3.827 3.665 0.221 - 3TET H53 128 3.891 3.614 0.442 - 3TET H54 129 3.974 3.461 0.474 - 3TET H55 130 3.808 3.451 0.447 - 3TET H56 131 4.553 3.863 -0.033 - 3TET H57 132 4.553 3.840 -0.299 - 4TET C67 133 3.772 3.531 0.073 - 4TET O7 134 3.804 3.423 0.027 - 4TET C68 135 3.703 3.632 -0.009 - 4TET C69 136 3.753 3.756 -0.037 - 4TET C70 137 3.691 3.840 -0.128 - 4TET C71 138 3.574 3.804 -0.190 - 4TET C72 139 3.520 3.898 -0.289 - 4TET C73 140 3.520 4.039 -0.281 - 4TET C74 141 3.461 4.113 -0.385 - 4TET C75 142 3.398 4.057 -0.494 - 4TET O8 143 3.339 4.126 -0.598 - 4TET C76 144 3.272 4.252 -0.564 - 4TET C77 145 3.416 3.916 -0.511 - 4TET C78 146 3.473 3.841 -0.409 - 4TET C79 147 3.562 4.113 -0.160 - 4TET C80 148 3.647 4.228 -0.162 - 4TET C81 149 3.675 4.293 -0.042 - 4TET C82 150 3.619 4.248 0.083 - 4TET C83 151 3.539 4.132 0.087 - 4TET C84 152 3.511 4.068 -0.034 - 4TET C85 153 3.501 4.069 0.222 - 4TET N4 154 3.580 3.953 0.239 - 4TET C86 155 3.350 4.038 0.232 - 4TET C87 156 3.517 3.681 -0.162 - 4TET C88 157 3.585 3.592 -0.079 - 4TET H58 158 3.835 3.798 0.022 - 4TET H59 159 3.732 3.937 -0.153 - 4TET H60 160 3.469 4.222 -0.378 - 4TET H61 161 3.212 4.235 -0.473 - 4TET H62 162 3.207 4.280 -0.647 - 4TET H63 163 3.352 4.326 -0.553 - 4TET H64 164 3.375 3.862 -0.596 - 4TET H65 165 3.493 3.736 -0.429 - 4TET H66 166 3.684 4.272 -0.254 - 4TET H67 167 3.728 4.387 -0.041 - 4TET H68 168 3.642 4.295 0.179 - 4TET H69 169 3.458 3.975 -0.024 - 4TET H70 170 3.526 4.146 0.296 - 4TET H71 171 3.560 3.867 0.189 - 4TET H72 172 3.317 3.964 0.158 - 4TET H73 173 3.291 4.127 0.207 - 4TET H74 174 3.324 3.999 0.331 - 4TET H75 175 3.437 3.636 -0.218 - 4TET H76 176 3.552 3.488 -0.073 - 5CAP C89 177 4.172 2.895 1.047 - 5CAP O9 178 4.174 2.882 0.907 - 5CAP H77 179 4.101 2.831 1.100 - 5CAP H78 180 4.167 2.997 1.085 - 5CAP H79 181 4.269 2.858 1.082 - 6CAP C90 182 3.915 4.241 0.382 - 6CAP C91 183 3.903 4.092 0.348 - 6CAP C92 184 3.966 4.006 0.456 - 6CAP C93 185 3.961 4.061 0.209 - 6CAP O10 186 3.761 4.069 0.344 - 6CAP C94 187 3.704 3.954 0.291 - 6CAP O11 188 3.752 3.841 0.292 - 6CAP H80 189 3.876 4.256 0.484 - 6CAP H81 190 3.845 4.295 0.320 - 6CAP H82 191 4.018 4.281 0.380 - 6CAP H83 192 4.068 4.045 0.462 - 6CAP H84 193 3.971 3.900 0.434 - 6CAP H85 194 3.910 4.020 0.549 - 6CAP H86 195 3.976 3.953 0.200 - 6CAP H87 196 3.894 4.092 0.128 - 6CAP H88 197 4.055 4.109 0.180 - 4.32935 4.32935 4.32935 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220000.0 - 197 - 1TET C1 1 4.105 2.792 0.799 - 1TET O1 2 3.999 2.833 0.843 - 1TET C2 3 4.114 2.785 0.645 - 1TET C3 4 4.236 2.752 0.578 - 1TET C4 5 4.242 2.734 0.440 - 1TET C5 6 4.130 2.751 0.359 - 1TET C6 7 4.136 2.744 0.207 - 1TET C7 8 4.076 2.843 0.117 - 1TET C8 9 4.056 2.810 -0.016 - 1TET C9 10 4.094 2.688 -0.070 - 1TET O2 11 4.069 2.650 -0.198 - 1TET C10 12 4.035 2.760 -0.289 - 1TET C11 13 4.151 2.597 0.015 - 1TET C12 14 4.169 2.622 0.150 - 1TET C13 15 4.021 2.968 0.171 - 1TET C14 16 4.098 3.050 0.250 - 1TET C15 17 4.051 3.172 0.295 - 1TET C16 18 3.926 3.209 0.264 - 1TET C17 19 3.848 3.141 0.178 - 1TET C18 20 3.899 3.017 0.126 - 1TET C19 21 3.704 3.185 0.145 - 1TET N1 22 3.696 3.249 0.017 - 1TET C20 23 3.634 3.277 0.246 - 1TET C21 24 4.015 2.792 0.421 - 1TET C22 25 4.008 2.810 0.560 - 1TET H1 26 4.325 2.732 0.637 - 1TET H2 27 4.338 2.712 0.395 - 1TET H3 28 3.996 2.874 -0.080 - 1TET H4 29 3.928 2.787 -0.280 - 1TET H5 30 4.045 2.725 -0.391 - 1TET H6 31 4.097 2.849 -0.276 - 1TET H7 32 4.188 2.505 -0.030 - 1TET H8 33 4.211 2.543 0.213 - 1TET H9 34 4.200 3.027 0.278 - 1TET H10 35 4.119 3.225 0.362 - 1TET H11 36 3.882 3.299 0.304 - 1TET H12 37 3.839 2.965 0.053 - 1TET H13 38 3.648 3.090 0.141 - 1TET H14 39 3.753 3.333 0.006 - 1TET H15 40 3.671 3.379 0.253 - 1TET H16 41 3.643 3.226 0.342 - 1TET H17 42 3.528 3.286 0.220 - 1TET H18 43 3.928 2.801 0.358 - 1TET H19 44 3.911 2.829 0.607 - 2TET C23 45 3.636 3.209 -0.092 - 2TET O3 46 3.558 3.109 -0.091 - 2TET C24 47 3.650 3.281 -0.223 - 2TET C25 48 3.748 3.379 -0.247 - 2TET C26 49 3.753 3.453 -0.363 - 2TET C27 50 3.655 3.439 -0.464 - 2TET C28 51 3.657 3.515 -0.588 - 2TET C29 52 3.776 3.550 -0.660 - 2TET C30 53 3.762 3.626 -0.777 - 2TET C31 54 3.635 3.662 -0.826 - 2TET O4 55 3.641 3.724 -0.954 - 2TET C32 56 3.520 3.770 -1.014 - 2TET C33 57 3.522 3.631 -0.762 - 2TET C34 58 3.531 3.556 -0.638 - 2TET C35 59 3.911 3.508 -0.628 - 2TET C36 60 3.939 3.375 -0.600 - 2TET C37 61 4.068 3.344 -0.566 - 2TET C38 62 4.176 3.436 -0.562 - 2TET C39 63 4.150 3.565 -0.601 - 2TET C40 64 4.016 3.601 -0.631 - 2TET C41 65 4.265 3.660 -0.610 - 2TET N2 66 4.260 3.758 -0.503 - 2TET C42 67 4.264 3.730 -0.747 - 2TET C43 68 3.550 3.351 -0.438 - 2TET C44 69 3.548 3.268 -0.328 - 2TET H20 70 3.824 3.399 -0.171 - 2TET H21 71 3.828 3.530 -0.376 - 2TET H22 72 3.847 3.654 -0.837 - 2TET H23 73 3.457 3.689 -1.051 - 2TET H24 74 3.545 3.838 -1.097 - 2TET H25 75 3.471 3.831 -0.937 - 2TET H26 76 3.426 3.664 -0.800 - 2TET H27 77 3.437 3.539 -0.588 - 2TET H28 78 3.866 3.296 -0.587 - 2TET H29 79 4.090 3.240 -0.538 - 2TET H30 80 4.269 3.398 -0.521 - 2TET H31 81 4.000 3.707 -0.653 - 2TET H32 82 4.351 3.593 -0.600 - 2TET H33 83 4.167 3.798 -0.486 - 2TET H34 84 4.168 3.781 -0.759 - 2TET H35 85 4.267 3.658 -0.829 - 2TET H36 86 4.349 3.799 -0.751 - 2TET H37 87 3.473 3.330 -0.512 - 2TET H38 88 3.468 3.195 -0.314 - 3TET C45 89 4.366 3.800 -0.422 - 3TET O5 90 4.482 3.788 -0.461 - 3TET C46 91 4.341 3.869 -0.297 - 3TET C47 92 4.443 3.952 -0.240 - 3TET C48 93 4.421 4.027 -0.125 - 3TET C49 94 4.303 4.016 -0.055 - 3TET C50 95 4.302 4.089 0.077 - 3TET C51 96 4.288 4.022 0.197 - 3TET C52 97 4.287 4.098 0.316 - 3TET C53 98 4.300 4.237 0.317 - 3TET O6 99 4.296 4.302 0.442 - 3TET C54 100 4.282 4.437 0.447 - 3TET C55 101 4.342 4.297 0.196 - 3TET C56 102 4.336 4.224 0.075 - 3TET C57 103 4.277 3.874 0.203 - 3TET C58 104 4.377 3.789 0.157 - 3TET C59 105 4.359 3.648 0.148 - 3TET C60 106 4.240 3.598 0.191 - 3TET C61 107 4.137 3.678 0.241 - 3TET C62 108 4.156 3.817 0.241 - 3TET C63 109 4.010 3.610 0.295 - 3TET N3 110 3.897 3.661 0.220 - 3TET C64 111 3.993 3.624 0.448 - 3TET C65 112 4.206 3.929 -0.103 - 3TET C66 113 4.220 3.862 -0.225 - 3TET H39 114 4.544 3.965 -0.280 - 3TET H40 115 4.495 4.090 -0.077 - 3TET H41 116 4.268 4.041 0.406 - 3TET H42 117 4.182 4.457 0.408 - 3TET H43 118 4.363 4.498 0.405 - 3TET H44 119 4.280 4.466 0.553 - 3TET H45 120 4.362 4.403 0.195 - 3TET H46 121 4.360 4.279 -0.015 - 3TET H47 122 4.473 3.834 0.131 - 3TET H48 123 4.441 3.584 0.119 - 3TET H49 124 4.226 3.491 0.200 - 3TET H50 125 4.080 3.883 0.282 - 3TET H51 126 4.020 3.503 0.277 - 3TET H52 127 3.861 3.750 0.255 - 3TET H53 128 3.910 3.563 0.485 - 3TET H54 129 3.973 3.723 0.489 - 3TET H55 130 4.084 3.590 0.498 - 3TET H56 131 4.116 3.912 -0.046 - 3TET H57 132 4.135 3.803 -0.261 - 4TET C67 133 3.837 3.603 0.113 - 4TET O7 134 3.855 3.482 0.091 - 4TET C68 135 3.748 3.677 0.020 - 4TET C69 136 3.637 3.616 -0.042 - 4TET C70 137 3.548 3.686 -0.135 - 4TET C71 138 3.583 3.817 -0.176 - 4TET C72 139 3.499 3.896 -0.269 - 4TET C73 140 3.453 4.027 -0.243 - 4TET C74 141 3.390 4.091 -0.355 - 4TET C75 142 3.369 4.027 -0.479 - 4TET O8 143 3.320 4.106 -0.580 - 4TET C76 144 3.253 4.053 -0.695 - 4TET C77 145 3.409 3.895 -0.497 - 4TET C78 146 3.469 3.828 -0.392 - 4TET C79 147 3.482 4.107 -0.119 - 4TET C80 148 3.534 4.239 -0.134 - 4TET C81 149 3.561 4.319 -0.025 - 4TET C82 150 3.541 4.270 0.102 - 4TET C83 151 3.492 4.138 0.122 - 4TET C84 152 3.459 4.066 0.007 - 4TET C85 153 3.471 4.077 0.267 - 4TET N4 154 3.575 3.976 0.289 - 4TET C86 155 3.338 4.011 0.285 - 4TET C87 156 3.693 3.875 -0.116 - 4TET C88 157 3.772 3.812 -0.019 - 4TET H58 158 3.630 3.510 -0.020 - 4TET H59 159 3.460 3.640 -0.179 - 4TET H60 160 3.355 4.194 -0.346 - 4TET H61 161 3.155 4.015 -0.662 - 4TET H62 162 3.308 3.970 -0.742 - 4TET H63 163 3.230 4.126 -0.773 - 4TET H64 164 3.402 3.842 -0.591 - 4TET H65 165 3.503 3.725 -0.392 - 4TET H66 166 3.556 4.285 -0.230 - 4TET H67 167 3.599 4.421 -0.031 - 4TET H68 168 3.574 4.330 0.187 - 4TET H69 169 3.419 3.966 0.008 - 4TET H70 170 3.480 4.159 0.338 - 4TET H71 171 3.561 3.882 0.252 - 4TET H72 172 3.327 3.939 0.203 - 4TET H73 173 3.256 4.084 0.280 - 4TET H74 174 3.327 3.959 0.380 - 4TET H75 175 3.714 3.978 -0.142 - 4TET H76 176 3.843 3.878 0.028 - 5CAP C89 177 4.222 2.773 1.008 - 5CAP O9 178 4.210 2.753 0.870 - 5CAP H77 179 4.205 2.879 1.031 - 5CAP H78 180 4.317 2.731 1.043 - 5CAP H79 181 4.150 2.708 1.061 - 6CAP C90 182 3.812 4.320 0.462 - 6CAP C91 183 3.844 4.185 0.401 - 6CAP C92 184 3.940 4.117 0.494 - 6CAP C93 185 3.908 4.205 0.261 - 6CAP O10 186 3.721 4.119 0.387 - 6CAP C94 187 3.701 3.996 0.338 - 6CAP O11 188 3.790 3.908 0.334 - 6CAP H80 189 3.894 4.386 0.433 - 6CAP H81 190 3.804 4.329 0.571 - 6CAP H82 191 3.723 4.356 0.410 - 6CAP H83 192 4.029 4.178 0.515 - 6CAP H84 193 3.982 4.029 0.446 - 6CAP H85 194 3.902 4.089 0.593 - 6CAP H86 195 3.992 4.272 0.277 - 6CAP H87 196 3.947 4.110 0.222 - 6CAP H88 197 3.834 4.243 0.190 - 4.32737 4.32737 4.32737 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222000.0 - 197 - 1TET C1 1 4.280 2.833 0.726 - 1TET O1 2 4.194 2.862 0.811 - 1TET C2 3 4.238 2.805 0.591 - 1TET C3 4 4.322 2.738 0.498 - 1TET C4 5 4.274 2.688 0.377 - 1TET C5 6 4.138 2.705 0.340 - 1TET C6 7 4.079 2.647 0.216 - 1TET C7 8 4.003 2.727 0.135 - 1TET C8 9 3.954 2.670 0.022 - 1TET C9 10 3.970 2.534 -0.014 - 1TET O2 11 3.928 2.476 -0.125 - 1TET C10 12 3.905 2.561 -0.240 - 1TET C11 13 4.043 2.449 0.070 - 1TET C12 14 4.095 2.509 0.188 - 1TET C13 15 3.985 2.876 0.145 - 1TET C14 16 4.101 2.947 0.164 - 1TET C15 17 4.099 3.090 0.170 - 1TET C16 18 3.974 3.156 0.155 - 1TET C17 19 3.853 3.087 0.144 - 1TET C18 20 3.862 2.946 0.134 - 1TET C19 21 3.719 3.153 0.137 - 1TET N1 22 3.717 3.251 0.028 - 1TET C20 23 3.684 3.219 0.269 - 1TET C21 24 4.058 2.761 0.436 - 1TET C22 25 4.105 2.817 0.552 - 1TET H1 26 4.428 2.720 0.518 - 1TET H2 27 4.331 2.637 0.299 - 1TET H3 28 3.891 2.728 -0.045 - 1TET H4 29 3.799 2.582 -0.238 - 1TET H5 30 3.928 2.507 -0.331 - 1TET H6 31 3.974 2.646 -0.237 - 1TET H7 32 4.063 2.346 0.046 - 1TET H8 33 4.157 2.447 0.253 - 1TET H9 34 4.198 2.899 0.171 - 1TET H10 35 4.193 3.144 0.175 - 1TET H11 36 3.970 3.264 0.160 - 1TET H12 37 3.766 2.894 0.133 - 1TET H13 38 3.641 3.078 0.119 - 1TET H14 39 3.770 3.339 0.035 - 1TET H15 40 3.764 3.281 0.309 - 1TET H16 41 3.673 3.134 0.337 - 1TET H17 42 3.593 3.278 0.272 - 1TET H18 43 3.951 2.760 0.417 - 1TET H19 44 4.028 2.860 0.616 - 2TET C23 45 3.656 3.236 -0.095 - 2TET O3 46 3.573 3.144 -0.097 - 2TET C24 47 3.666 3.332 -0.200 - 2TET C25 48 3.775 3.427 -0.206 - 2TET C26 49 3.784 3.527 -0.302 - 2TET C27 50 3.697 3.533 -0.413 - 2TET C28 51 3.714 3.631 -0.519 - 2TET C29 52 3.840 3.657 -0.586 - 2TET C30 53 3.841 3.758 -0.687 - 2TET C31 54 3.733 3.828 -0.726 - 2TET O4 55 3.759 3.916 -0.829 - 2TET C32 56 3.651 4.005 -0.868 - 2TET C33 57 3.613 3.795 -0.667 - 2TET C34 58 3.605 3.704 -0.564 - 2TET C35 59 3.973 3.593 -0.565 - 2TET C36 60 3.984 3.459 -0.534 - 2TET C37 61 4.103 3.388 -0.524 - 2TET C38 62 4.223 3.460 -0.522 - 2TET C39 63 4.222 3.600 -0.544 - 2TET C40 64 4.099 3.663 -0.569 - 2TET C41 65 4.343 3.684 -0.550 - 2TET N2 66 4.334 3.780 -0.443 - 2TET C42 67 4.365 3.755 -0.684 - 2TET C43 68 3.600 3.433 -0.417 - 2TET C44 69 3.578 3.337 -0.311 - 2TET H20 70 3.848 3.416 -0.127 - 2TET H21 71 3.873 3.591 -0.296 - 2TET H22 72 3.937 3.780 -0.731 - 2TET H23 73 3.572 3.958 -0.926 - 2TET H24 74 3.693 4.079 -0.938 - 2TET H25 75 3.620 4.073 -0.788 - 2TET H26 76 3.525 3.855 -0.690 - 2TET H27 77 3.511 3.689 -0.511 - 2TET H28 78 3.898 3.393 -0.525 - 2TET H29 79 4.096 3.280 -0.508 - 2TET H30 80 4.315 3.405 -0.503 - 2TET H31 81 4.102 3.771 -0.583 - 2TET H32 82 4.434 3.625 -0.533 - 2TET H33 83 4.243 3.804 -0.404 - 2TET H34 84 4.277 3.811 -0.716 - 2TET H35 85 4.379 3.677 -0.760 - 2TET H36 86 4.455 3.819 -0.687 - 2TET H37 87 3.527 3.433 -0.497 - 2TET H38 88 3.495 3.268 -0.313 - 3TET C45 89 4.441 3.851 -0.382 - 3TET O5 90 4.561 3.836 -0.424 - 3TET C46 91 4.413 3.926 -0.253 - 3TET C47 92 4.512 4.002 -0.190 - 3TET C48 93 4.489 4.058 -0.065 - 3TET C49 94 4.369 4.044 0.006 - 3TET C50 95 4.337 4.111 0.143 - 3TET C51 96 4.264 4.052 0.251 - 3TET C52 97 4.237 4.133 0.366 - 3TET C53 98 4.286 4.265 0.376 - 3TET O6 99 4.264 4.346 0.489 - 3TET C54 100 4.240 4.275 0.614 - 3TET C55 101 4.361 4.315 0.270 - 3TET C56 102 4.388 4.238 0.157 - 3TET C57 103 4.235 3.908 0.263 - 3TET C58 104 4.344 3.824 0.244 - 3TET C59 105 4.327 3.684 0.261 - 3TET C60 106 4.204 3.631 0.292 - 3TET C61 107 4.093 3.718 0.302 - 3TET C62 108 4.113 3.857 0.293 - 3TET C63 109 3.955 3.666 0.332 - 3TET N3 110 3.870 3.700 0.217 - 3TET C64 111 3.900 3.727 0.456 - 3TET C65 112 4.266 3.974 -0.060 - 3TET C66 113 4.281 3.917 -0.188 - 3TET H39 114 4.608 4.016 -0.238 - 3TET H40 115 4.568 4.120 -0.024 - 3TET H41 116 4.180 4.087 0.447 - 3TET H42 117 4.249 4.341 0.701 - 3TET H43 118 4.311 4.192 0.622 - 3TET H44 119 4.135 4.239 0.611 - 3TET H45 120 4.388 4.419 0.282 - 3TET H46 121 4.442 4.286 0.076 - 3TET H47 122 4.438 3.876 0.228 - 3TET H48 123 4.418 3.624 0.256 - 3TET H49 124 4.188 3.524 0.298 - 3TET H50 125 4.032 3.927 0.309 - 3TET H51 126 3.948 3.559 0.354 - 3TET H52 127 3.871 3.798 0.188 - 3TET H53 128 3.973 3.730 0.537 - 3TET H54 129 3.823 3.658 0.489 - 3TET H55 130 3.854 3.825 0.440 - 3TET H56 131 4.169 3.964 -0.013 - 3TET H57 132 4.193 3.870 -0.231 - 4TET C67 133 3.806 3.615 0.132 - 4TET O7 134 3.826 3.492 0.150 - 4TET C68 135 3.705 3.663 0.034 - 4TET C69 136 3.590 3.590 0.010 - 4TET C70 137 3.488 3.626 -0.079 - 4TET C71 138 3.506 3.735 -0.164 - 4TET C72 139 3.388 3.768 -0.248 - 4TET C73 140 3.337 3.900 -0.264 - 4TET C74 141 3.226 3.917 -0.347 - 4TET C75 142 3.164 3.815 -0.420 - 4TET O8 143 3.067 3.830 -0.514 - 4TET C76 144 2.990 3.951 -0.522 - 4TET C77 145 3.218 3.686 -0.405 - 4TET C78 146 3.324 3.665 -0.321 - 4TET C79 147 3.387 4.015 -0.190 - 4TET C80 148 3.421 4.134 -0.255 - 4TET C81 149 3.449 4.249 -0.183 - 4TET C82 150 3.459 4.246 -0.043 - 4TET C83 151 3.447 4.130 0.023 - 4TET C84 152 3.404 4.013 -0.049 - 4TET C85 153 3.467 4.116 0.175 - 4TET N4 154 3.580 4.023 0.202 - 4TET C86 155 3.344 4.060 0.246 - 4TET C87 156 3.623 3.805 -0.146 - 4TET C88 157 3.721 3.772 -0.049 - 4TET H58 158 3.573 3.501 0.070 - 4TET H59 159 3.402 3.560 -0.084 - 4TET H60 160 3.180 4.014 -0.358 - 4TET H61 161 2.981 4.004 -0.428 - 4TET H62 162 2.895 3.933 -0.572 - 4TET H63 163 3.053 4.024 -0.574 - 4TET H64 164 3.167 3.609 -0.462 - 4TET H65 165 3.368 3.565 -0.315 - 4TET H66 166 3.424 4.136 -0.364 - 4TET H67 167 3.468 4.345 -0.232 - 4TET H68 168 3.482 4.345 -0.003 - 4TET H69 169 3.399 3.917 0.002 - 4TET H70 170 3.477 4.215 0.224 - 4TET H71 171 3.571 3.941 0.261 - 4TET H72 172 3.346 3.951 0.236 - 4TET H73 173 3.251 4.100 0.204 - 4TET H74 174 3.347 4.067 0.355 - 4TET H75 175 3.643 3.893 -0.208 - 4TET H76 176 3.809 3.834 -0.035 - 5CAP C89 177 4.464 2.842 0.886 - 5CAP O9 178 4.416 2.825 0.750 - 5CAP H77 179 4.431 2.761 0.950 - 5CAP H78 180 4.444 2.940 0.931 - 5CAP H79 181 4.574 2.838 0.884 - 6CAP C90 182 3.844 4.378 0.042 - 6CAP C91 183 3.865 4.242 0.105 - 6CAP C92 184 3.929 4.266 0.240 - 6CAP C93 185 3.955 4.158 0.016 - 6CAP O10 186 3.732 4.181 0.130 - 6CAP C94 187 3.717 4.062 0.188 - 6CAP O11 188 3.795 3.976 0.213 - 6CAP H80 189 3.786 4.444 0.108 - 6CAP H81 190 3.788 4.360 -0.051 - 6CAP H82 191 3.939 4.425 0.019 - 6CAP H83 192 3.885 4.332 0.315 - 6CAP H84 193 4.022 4.318 0.213 - 6CAP H85 194 3.952 4.175 0.295 - 6CAP H86 195 4.036 4.216 -0.027 - 6CAP H87 196 3.993 4.072 0.071 - 6CAP H88 197 3.896 4.108 -0.061 - 4.32716 4.32716 4.32716 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226000.0 - 197 - 1TET C1 1 4.219 2.545 -0.071 - 1TET O1 2 4.154 2.551 -0.174 - 1TET C2 3 4.205 2.662 0.027 - 1TET C3 4 4.262 2.657 0.153 - 1TET C4 5 4.253 2.770 0.239 - 1TET C5 6 4.189 2.893 0.190 - 1TET C6 7 4.182 3.013 0.270 - 1TET C7 8 4.062 3.084 0.300 - 1TET C8 9 4.070 3.197 0.385 - 1TET C9 10 4.193 3.246 0.438 - 1TET O2 11 4.201 3.363 0.518 - 1TET C10 12 4.170 3.329 0.657 - 1TET C11 13 4.307 3.175 0.412 - 1TET C12 14 4.302 3.064 0.323 - 1TET C13 15 3.925 3.036 0.250 - 1TET C14 16 3.893 2.896 0.245 - 1TET C15 17 3.771 2.858 0.194 - 1TET C16 18 3.674 2.956 0.163 - 1TET C17 19 3.697 3.095 0.177 - 1TET C18 20 3.829 3.130 0.223 - 1TET C19 21 3.583 3.192 0.153 - 1TET N1 22 3.599 3.273 0.034 - 1TET C20 23 3.573 3.269 0.283 - 1TET C21 24 4.135 2.895 0.059 - 1TET C22 25 4.140 2.776 -0.016 - 1TET H1 26 4.318 2.571 0.186 - 1TET H2 27 4.295 2.769 0.339 - 1TET H3 28 3.978 3.253 0.400 - 1TET H4 29 4.236 3.251 0.697 - 1TET H5 30 4.066 3.296 0.662 - 1TET H6 31 4.186 3.419 0.717 - 1TET H7 32 4.403 3.212 0.446 - 1TET H8 33 4.392 3.006 0.301 - 1TET H9 34 3.962 2.823 0.287 - 1TET H10 35 3.754 2.750 0.181 - 1TET H11 36 3.578 2.935 0.115 - 1TET H12 37 3.850 3.235 0.240 - 1TET H13 38 3.490 3.134 0.144 - 1TET H14 39 3.692 3.311 0.014 - 1TET H15 40 3.477 3.320 0.278 - 1TET H16 41 3.655 3.341 0.298 - 1TET H17 42 3.563 3.210 0.374 - 1TET H18 43 4.087 2.988 0.029 - 1TET H19 44 4.105 2.786 -0.119 - 2TET C23 45 3.513 3.270 -0.075 - 2TET O3 46 3.415 3.197 -0.073 - 2TET C24 47 3.548 3.341 -0.208 - 2TET C25 48 3.655 3.435 -0.213 - 2TET C26 49 3.687 3.510 -0.322 - 2TET C27 50 3.606 3.484 -0.438 - 2TET C28 51 3.628 3.552 -0.560 - 2TET C29 52 3.752 3.556 -0.630 - 2TET C30 53 3.758 3.626 -0.753 - 2TET C31 54 3.649 3.691 -0.808 - 2TET O4 55 3.666 3.745 -0.936 - 2TET C32 56 3.552 3.789 -1.008 - 2TET C33 57 3.529 3.686 -0.738 - 2TET C34 58 3.515 3.614 -0.615 - 2TET C35 59 3.869 3.496 -0.572 - 2TET C36 60 3.871 3.363 -0.526 - 2TET C37 61 3.984 3.299 -0.488 - 2TET C38 62 4.107 3.368 -0.493 - 2TET C39 63 4.114 3.500 -0.539 - 2TET C40 64 3.991 3.563 -0.569 - 2TET C41 65 4.246 3.573 -0.554 - 2TET N2 66 4.256 3.677 -0.453 - 2TET C42 67 4.255 3.637 -0.689 - 2TET C43 68 3.498 3.393 -0.434 - 2TET C44 69 3.466 3.327 -0.319 - 2TET H20 70 3.718 3.441 -0.125 - 2TET H21 71 3.769 3.580 -0.321 - 2TET H22 72 3.848 3.626 -0.813 - 2TET H23 73 3.530 3.894 -0.984 - 2TET H24 74 3.462 3.730 -0.987 - 2TET H25 75 3.576 3.793 -1.114 - 2TET H26 76 3.443 3.747 -0.765 - 2TET H27 77 3.424 3.619 -0.558 - 2TET H28 78 3.776 3.310 -0.525 - 2TET H29 79 3.980 3.207 -0.433 - 2TET H30 80 4.200 3.322 -0.463 - 2TET H31 81 3.992 3.668 -0.597 - 2TET H32 82 4.330 3.505 -0.541 - 2TET H33 83 4.168 3.697 -0.403 - 2TET H34 84 4.359 3.672 -0.690 - 2TET H35 85 4.189 3.724 -0.700 - 2TET H36 86 4.240 3.559 -0.764 - 2TET H37 87 3.441 3.373 -0.523 - 2TET H38 88 3.377 3.264 -0.319 - 3TET C45 89 4.374 3.712 -0.389 - 3TET O5 90 4.480 3.678 -0.444 - 3TET C46 91 4.367 3.795 -0.266 - 3TET C47 92 4.489 3.844 -0.214 - 3TET C48 93 4.496 3.903 -0.086 - 3TET C49 94 4.371 3.926 -0.014 - 3TET C50 95 4.375 3.994 0.110 - 3TET C51 96 4.335 3.932 0.228 - 3TET C52 97 4.347 4.001 0.350 - 3TET C53 98 4.400 4.128 0.356 - 3TET O6 99 4.409 4.189 0.478 - 3TET C54 100 4.461 4.322 0.486 - 3TET C55 101 4.438 4.189 0.238 - 3TET C56 102 4.428 4.123 0.115 - 3TET C57 103 4.289 3.794 0.240 - 3TET C58 104 4.374 3.690 0.201 - 3TET C59 105 4.331 3.558 0.211 - 3TET C60 106 4.199 3.531 0.250 - 3TET C61 107 4.117 3.636 0.292 - 3TET C62 108 4.162 3.765 0.291 - 3TET C63 109 3.977 3.600 0.341 - 3TET N3 110 3.878 3.663 0.258 - 3TET C64 111 3.953 3.642 0.486 - 3TET C65 112 4.251 3.878 -0.067 - 3TET C66 113 4.248 3.817 -0.191 - 3TET H39 114 4.580 3.825 -0.270 - 3TET H40 115 4.588 3.934 -0.039 - 3TET H41 116 4.320 3.952 0.442 - 3TET H42 117 4.385 4.390 0.447 - 3TET H43 118 4.553 4.331 0.428 - 3TET H44 119 4.467 4.344 0.593 - 3TET H45 120 4.473 4.292 0.233 - 3TET H46 121 4.464 4.166 0.022 - 3TET H47 122 4.470 3.727 0.166 - 3TET H48 123 4.383 3.475 0.165 - 3TET H49 124 4.158 3.431 0.248 - 3TET H50 125 4.093 3.841 0.326 - 3TET H51 126 3.968 3.490 0.334 - 3TET H52 127 3.865 3.763 0.269 - 3TET H53 128 3.881 3.572 0.530 - 3TET H54 129 3.916 3.745 0.487 - 3TET H55 130 4.046 3.635 0.542 - 3TET H56 131 4.159 3.888 -0.010 - 3TET H57 132 4.154 3.778 -0.229 - 4TET C67 133 3.797 3.593 0.165 - 4TET O7 134 3.807 3.474 0.161 - 4TET C68 135 3.707 3.661 0.078 - 4TET C69 136 3.574 3.610 0.064 - 4TET C70 137 3.488 3.677 -0.027 - 4TET C71 138 3.529 3.787 -0.104 - 4TET C72 139 3.428 3.851 -0.195 - 4TET C73 140 3.391 3.988 -0.199 - 4TET C74 141 3.292 4.026 -0.294 - 4TET C75 142 3.237 3.932 -0.386 - 4TET O8 143 3.132 3.963 -0.472 - 4TET C76 144 3.081 4.100 -0.476 - 4TET C77 145 3.276 3.798 -0.377 - 4TET C78 146 3.369 3.764 -0.291 - 4TET C79 147 3.450 4.095 -0.115 - 4TET C80 148 3.481 4.223 -0.174 - 4TET C81 149 3.535 4.334 -0.097 - 4TET C82 150 3.544 4.318 0.040 - 4TET C83 151 3.514 4.189 0.100 - 4TET C84 152 3.470 4.085 0.021 - 4TET C85 153 3.526 4.171 0.250 - 4TET N4 154 3.609 4.058 0.269 - 4TET C86 155 3.394 4.154 0.329 - 4TET C87 156 3.657 3.835 -0.084 - 4TET C88 157 3.746 3.779 0.005 - 4TET H58 158 3.540 3.524 0.122 - 4TET H59 159 3.393 3.629 -0.047 - 4TET H60 160 3.260 4.129 -0.293 - 4TET H61 161 3.156 4.170 -0.512 - 4TET H62 162 3.039 4.126 -0.379 - 4TET H63 163 3.004 4.104 -0.556 - 4TET H64 164 3.226 3.724 -0.438 - 4TET H65 165 3.390 3.657 -0.292 - 4TET H66 166 3.473 4.233 -0.282 - 4TET H67 167 3.551 4.433 -0.138 - 4TET H68 168 3.578 4.394 0.109 - 4TET H69 169 3.453 3.989 0.070 - 4TET H70 170 3.567 4.262 0.295 - 4TET H71 171 3.579 3.961 0.281 - 4TET H72 172 3.331 4.073 0.289 - 4TET H73 173 3.332 4.242 0.313 - 4TET H74 174 3.410 4.142 0.436 - 4TET H75 175 3.692 3.926 -0.130 - 4TET H76 176 3.841 3.829 0.021 - 5CAP C89 177 4.292 2.330 -0.117 - 5CAP O9 178 4.286 2.433 -0.026 - 5CAP H77 179 4.350 2.256 -0.062 - 5CAP H78 180 4.355 2.355 -0.203 - 5CAP H79 181 4.193 2.294 -0.147 - 6CAP C90 182 3.995 4.333 0.273 - 6CAP C91 183 3.961 4.184 0.278 - 6CAP C92 184 4.026 4.124 0.405 - 6CAP C93 185 4.019 4.119 0.156 - 6CAP O10 186 3.815 4.178 0.281 - 6CAP C94 187 3.746 4.058 0.283 - 6CAP O11 188 3.791 3.951 0.302 - 6CAP H80 189 3.950 4.396 0.350 - 6CAP H81 190 3.950 4.375 0.182 - 6CAP H82 191 4.103 4.347 0.278 - 6CAP H83 192 3.955 4.147 0.484 - 6CAP H84 193 4.128 4.156 0.430 - 6CAP H85 194 4.037 4.016 0.397 - 6CAP H86 195 4.127 4.129 0.147 - 6CAP H87 196 3.990 4.014 0.143 - 6CAP H88 197 3.985 4.170 0.065 - 4.33926 4.33926 4.33926 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238000.0 - 197 - 1TET C1 1 4.042 2.505 -0.068 - 1TET O1 2 3.934 2.493 -0.120 - 1TET C2 3 4.073 2.632 0.006 - 1TET C3 4 3.995 2.744 -0.014 - 1TET C4 5 4.020 2.861 0.061 - 1TET C5 6 4.118 2.863 0.167 - 1TET C6 7 4.147 2.981 0.244 - 1TET C7 8 4.043 3.062 0.295 - 1TET C8 9 4.072 3.189 0.352 - 1TET C9 10 4.201 3.230 0.373 - 1TET O2 11 4.216 3.351 0.433 - 1TET C10 12 4.348 3.392 0.471 - 1TET C11 13 4.308 3.144 0.322 - 1TET C12 14 4.282 3.023 0.259 - 1TET C13 15 3.897 3.033 0.285 - 1TET C14 16 3.850 2.906 0.313 - 1TET C15 17 3.714 2.873 0.298 - 1TET C16 18 3.626 2.972 0.256 - 1TET C17 19 3.670 3.101 0.242 - 1TET C18 20 3.802 3.134 0.250 - 1TET C19 21 3.569 3.212 0.194 - 1TET N1 22 3.596 3.267 0.061 - 1TET C20 23 3.562 3.319 0.304 - 1TET C21 24 4.195 2.746 0.188 - 1TET C22 25 4.167 2.633 0.116 - 1TET H1 26 3.905 2.743 -0.076 - 1TET H2 27 3.965 2.951 0.035 - 1TET H3 28 3.997 3.261 0.384 - 1TET H4 29 4.407 3.314 0.520 - 1TET H5 30 4.336 3.471 0.544 - 1TET H6 31 4.405 3.425 0.383 - 1TET H7 32 4.411 3.177 0.332 - 1TET H8 33 4.363 2.964 0.218 - 1TET H9 34 3.915 2.826 0.348 - 1TET H10 35 3.680 2.770 0.306 - 1TET H11 36 3.520 2.954 0.240 - 1TET H12 37 3.844 3.235 0.248 - 1TET H13 38 3.467 3.175 0.189 - 1TET H14 39 3.695 3.276 0.035 - 1TET H15 40 3.550 3.280 0.406 - 1TET H16 41 3.487 3.395 0.282 - 1TET H17 42 3.659 3.369 0.297 - 1TET H18 43 4.268 2.732 0.268 - 1TET H19 44 4.220 2.540 0.135 - 2TET C23 45 3.503 3.273 -0.042 - 2TET O3 46 3.385 3.254 -0.017 - 2TET C24 47 3.541 3.325 -0.180 - 2TET C25 48 3.659 3.403 -0.197 - 2TET C26 49 3.684 3.461 -0.321 - 2TET C27 50 3.595 3.453 -0.430 - 2TET C28 51 3.621 3.519 -0.559 - 2TET C29 52 3.747 3.518 -0.623 - 2TET C30 53 3.756 3.581 -0.757 - 2TET C31 54 3.650 3.647 -0.814 - 2TET O4 55 3.660 3.705 -0.943 - 2TET C32 56 3.540 3.703 -1.025 - 2TET C33 57 3.529 3.654 -0.741 - 2TET C34 58 3.518 3.597 -0.615 - 2TET C35 59 3.861 3.442 -0.578 - 2TET C36 60 3.848 3.306 -0.540 - 2TET C37 61 3.956 3.230 -0.508 - 2TET C38 62 4.085 3.294 -0.504 - 2TET C39 63 4.102 3.428 -0.540 - 2TET C40 64 3.985 3.499 -0.573 - 2TET C41 65 4.240 3.497 -0.538 - 2TET N2 66 4.244 3.594 -0.429 - 2TET C42 67 4.261 3.570 -0.672 - 2TET C43 68 3.471 3.386 -0.411 - 2TET C44 69 3.451 3.322 -0.286 - 2TET H20 70 3.732 3.412 -0.117 - 2TET H21 71 3.775 3.521 -0.326 - 2TET H22 72 3.850 3.586 -0.810 - 2TET H23 73 3.559 3.747 -1.123 - 2TET H24 74 3.459 3.763 -0.983 - 2TET H25 75 3.506 3.599 -1.029 - 2TET H26 76 3.446 3.713 -0.779 - 2TET H27 77 3.416 3.593 -0.578 - 2TET H28 78 3.755 3.251 -0.532 - 2TET H29 79 3.946 3.124 -0.487 - 2TET H30 80 4.168 3.227 -0.482 - 2TET H31 81 3.987 3.606 -0.588 - 2TET H32 82 4.318 3.422 -0.524 - 2TET H33 83 4.153 3.626 -0.397 - 2TET H34 84 4.243 3.503 -0.757 - 2TET H35 85 4.362 3.612 -0.680 - 2TET H36 86 4.192 3.656 -0.680 - 2TET H37 87 3.391 3.385 -0.484 - 2TET H38 88 3.361 3.261 -0.276 - 3TET C45 89 4.359 3.655 -0.377 - 3TET O5 90 4.465 3.603 -0.417 - 3TET C46 91 4.349 3.758 -0.273 - 3TET C47 92 4.237 3.773 -0.197 - 3TET C48 93 4.231 3.870 -0.099 - 3TET C49 94 4.341 3.960 -0.094 - 3TET C50 95 4.346 4.062 0.010 - 3TET C51 96 4.342 4.025 0.149 - 3TET C52 97 4.338 4.132 0.246 - 3TET C53 98 4.347 4.268 0.207 - 3TET O6 99 4.355 4.359 0.305 - 3TET C54 100 4.436 4.476 0.288 - 3TET C55 101 4.354 4.301 0.069 - 3TET C56 102 4.353 4.196 -0.023 - 3TET C57 103 4.334 3.884 0.194 - 3TET C58 104 4.437 3.800 0.162 - 3TET C59 105 4.427 3.659 0.183 - 3TET C60 106 4.304 3.600 0.230 - 3TET C61 107 4.200 3.689 0.268 - 3TET C62 108 4.222 3.828 0.252 - 3TET C63 109 4.069 3.628 0.315 - 3TET N3 110 3.960 3.687 0.239 - 3TET C64 111 4.053 3.656 0.463 - 3TET C65 112 4.457 3.945 -0.170 - 3TET C66 113 4.458 3.840 -0.259 - 3TET H39 114 4.145 3.716 -0.208 - 3TET H40 115 4.149 3.885 -0.030 - 3TET H41 116 4.347 4.113 0.352 - 3TET H42 117 4.487 4.507 0.380 - 3TET H43 118 4.369 4.556 0.253 - 3TET H44 119 4.509 4.454 0.210 - 3TET H45 120 4.377 4.401 0.033 - 3TET H46 121 4.365 4.220 -0.128 - 3TET H47 122 4.520 3.841 0.105 - 3TET H48 123 4.496 3.585 0.144 - 3TET H49 124 4.290 3.493 0.233 - 3TET H50 125 4.139 3.896 0.271 - 3TET H51 126 4.077 3.520 0.310 - 3TET H52 127 3.949 3.788 0.241 - 3TET H53 128 4.136 3.611 0.520 - 3TET H54 129 3.962 3.612 0.506 - 3TET H55 130 4.056 3.765 0.476 - 3TET H56 131 4.540 4.011 -0.144 - 3TET H57 132 4.547 3.813 -0.315 - 4TET C67 133 3.861 3.617 0.179 - 4TET O7 134 3.866 3.495 0.194 - 4TET C68 135 3.770 3.678 0.081 - 4TET C69 136 3.647 3.616 0.052 - 4TET C70 137 3.552 3.673 -0.029 - 4TET C71 138 3.576 3.799 -0.090 - 4TET C72 139 3.484 3.854 -0.185 - 4TET C73 140 3.444 3.990 -0.187 - 4TET C74 141 3.358 4.038 -0.286 - 4TET C75 142 3.301 3.945 -0.376 - 4TET O8 143 3.203 3.978 -0.465 - 4TET C76 144 3.171 4.121 -0.485 - 4TET C77 145 3.341 3.810 -0.379 - 4TET C78 146 3.425 3.765 -0.280 - 4TET C79 147 3.475 4.091 -0.078 - 4TET C80 148 3.500 4.232 -0.104 - 4TET C81 149 3.534 4.322 -0.005 - 4TET C82 150 3.546 4.279 0.126 - 4TET C83 151 3.513 4.148 0.161 - 4TET C84 152 3.484 4.061 0.058 - 4TET C85 153 3.544 4.104 0.303 - 4TET N4 154 3.648 4.004 0.305 - 4TET C86 155 3.415 4.048 0.365 - 4TET C87 156 3.699 3.861 -0.063 - 4TET C88 157 3.796 3.800 0.021 - 4TET H58 158 3.619 3.530 0.113 - 4TET H59 159 3.454 3.626 -0.035 - 4TET H60 160 3.321 4.140 -0.284 - 4TET H61 161 3.261 4.182 -0.490 - 4TET H62 162 3.104 4.151 -0.403 - 4TET H63 163 3.122 4.127 -0.583 - 4TET H64 164 3.294 3.748 -0.455 - 4TET H65 165 3.444 3.659 -0.266 - 4TET H66 166 3.486 4.272 -0.204 - 4TET H67 167 3.548 4.424 -0.039 - 4TET H68 168 3.581 4.347 0.203 - 4TET H69 169 3.466 3.958 0.089 - 4TET H70 170 3.578 4.187 0.366 - 4TET H71 171 3.655 3.947 0.221 - 4TET H72 172 3.438 3.999 0.460 - 4TET H73 173 3.377 3.974 0.294 - 4TET H74 174 3.341 4.128 0.373 - 4TET H75 175 3.721 3.958 -0.107 - 4TET H76 176 3.889 3.851 0.044 - 5CAP C89 177 4.109 2.294 -0.142 - 5CAP O9 178 4.146 2.416 -0.080 - 5CAP H77 179 4.033 2.240 -0.083 - 5CAP H78 180 4.197 2.229 -0.149 - 5CAP H79 181 4.077 2.301 -0.246 - 6CAP C90 182 3.990 4.248 0.320 - 6CAP C91 183 3.936 4.193 0.451 - 6CAP C92 184 3.922 4.308 0.548 - 6CAP C93 185 4.039 4.092 0.514 - 6CAP O10 186 3.802 4.149 0.424 - 6CAP C94 187 3.777 4.036 0.346 - 6CAP O11 188 3.861 3.955 0.305 - 6CAP H80 189 3.929 4.316 0.261 - 6CAP H81 190 4.024 4.165 0.257 - 6CAP H82 191 4.081 4.303 0.344 - 6CAP H83 192 4.021 4.349 0.565 - 6CAP H84 193 3.878 4.272 0.642 - 6CAP H85 194 3.855 4.381 0.502 - 6CAP H86 195 4.088 4.033 0.437 - 6CAP H87 196 4.117 4.143 0.572 - 6CAP H88 197 3.983 4.029 0.583 - 4.33467 4.33467 4.33467 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246000.0 - 197 - 1TET C1 1 4.098 3.006 0.816 - 1TET O1 2 3.985 3.041 0.853 - 1TET C2 3 4.128 3.038 0.674 - 1TET C3 4 4.236 2.973 0.613 - 1TET C4 5 4.254 2.985 0.470 - 1TET C5 6 4.175 3.064 0.393 - 1TET C6 7 4.192 3.066 0.242 - 1TET C7 8 4.084 3.041 0.153 - 1TET C8 9 4.126 3.034 0.021 - 1TET C9 10 4.254 3.053 -0.024 - 1TET O2 11 4.269 3.040 -0.160 - 1TET C10 12 4.389 3.088 -0.225 - 1TET C11 13 4.354 3.089 0.067 - 1TET C12 14 4.322 3.096 0.202 - 1TET C13 15 3.947 3.012 0.188 - 1TET C14 16 3.923 2.909 0.274 - 1TET C15 17 3.793 2.871 0.312 - 1TET C16 18 3.686 2.941 0.260 - 1TET C17 19 3.711 3.037 0.154 - 1TET C18 20 3.841 3.066 0.120 - 1TET C19 21 3.593 3.099 0.081 - 1TET N1 22 3.636 3.175 -0.037 - 1TET C20 23 3.522 3.183 0.186 - 1TET C21 24 4.074 3.132 0.463 - 1TET C22 25 4.047 3.127 0.599 - 1TET H1 26 4.298 2.910 0.675 - 1TET H2 27 4.340 2.943 0.417 - 1TET H3 28 4.050 3.017 -0.054 - 1TET H4 29 4.392 3.084 -0.334 - 1TET H5 30 4.470 3.023 -0.191 - 1TET H6 31 4.413 3.193 -0.207 - 1TET H7 32 4.455 3.109 0.034 - 1TET H8 33 4.402 3.117 0.272 - 1TET H9 34 3.999 2.844 0.318 - 1TET H10 35 3.781 2.797 0.390 - 1TET H11 36 3.583 2.929 0.290 - 1TET H12 37 3.862 3.138 0.043 - 1TET H13 38 3.526 3.016 0.056 - 1TET H14 39 3.673 3.267 -0.013 - 1TET H15 40 3.428 3.224 0.148 - 1TET H16 41 3.583 3.269 0.217 - 1TET H17 42 3.489 3.124 0.271 - 1TET H18 43 4.009 3.202 0.411 - 1TET H19 44 3.968 3.190 0.635 - 2TET C23 45 3.599 3.147 -0.166 - 2TET O3 46 3.550 3.036 -0.181 - 2TET C24 47 3.620 3.241 -0.280 - 2TET C25 48 3.663 3.379 -0.266 - 2TET C26 49 3.674 3.459 -0.379 - 2TET C27 50 3.627 3.416 -0.510 - 2TET C28 51 3.618 3.513 -0.625 - 2TET C29 52 3.730 3.585 -0.667 - 2TET C30 53 3.714 3.678 -0.761 - 2TET C31 54 3.594 3.699 -0.823 - 2TET O4 55 3.598 3.787 -0.932 - 2TET C32 56 3.476 3.849 -0.972 - 2TET C33 57 3.477 3.640 -0.771 - 2TET C34 58 3.490 3.553 -0.665 - 2TET C35 59 3.873 3.541 -0.637 - 2TET C36 60 3.903 3.406 -0.666 - 2TET C37 61 4.034 3.364 -0.667 - 2TET C38 62 4.142 3.455 -0.650 - 2TET C39 63 4.118 3.595 -0.627 - 2TET C40 64 3.981 3.635 -0.621 - 2TET C41 65 4.225 3.697 -0.614 - 2TET N2 66 4.235 3.737 -0.481 - 2TET C42 67 4.205 3.816 -0.709 - 2TET C43 68 3.586 3.279 -0.518 - 2TET C44 69 3.583 3.198 -0.409 - 2TET H20 70 3.686 3.415 -0.166 - 2TET H21 71 3.705 3.562 -0.366 - 2TET H22 72 3.799 3.734 -0.801 - 2TET H23 73 3.494 3.925 -1.049 - 2TET H24 74 3.421 3.905 -0.896 - 2TET H25 75 3.411 3.772 -1.015 - 2TET H26 76 3.380 3.657 -0.818 - 2TET H27 77 3.406 3.504 -0.616 - 2TET H28 78 3.818 3.342 -0.685 - 2TET H29 79 4.061 3.260 -0.684 - 2TET H30 80 4.246 3.427 -0.643 - 2TET H31 81 3.952 3.735 -0.595 - 2TET H32 82 4.318 3.646 -0.636 - 2TET H33 83 4.161 3.708 -0.417 - 2TET H34 84 4.229 3.787 -0.812 - 2TET H35 85 4.275 3.897 -0.688 - 2TET H36 86 4.104 3.853 -0.699 - 2TET H37 87 3.558 3.227 -0.609 - 2TET H38 88 3.554 3.095 -0.423 - 3TET C45 89 4.350 3.797 -0.424 - 3TET O5 90 4.446 3.818 -0.498 - 3TET C46 91 4.352 3.835 -0.279 - 3TET C47 92 4.239 3.804 -0.189 - 3TET C48 93 4.243 3.829 -0.051 - 3TET C49 94 4.358 3.886 0.001 - 3TET C50 95 4.361 3.939 0.143 - 3TET C51 96 4.323 3.860 0.255 - 3TET C52 97 4.326 3.912 0.384 - 3TET C53 98 4.364 4.045 0.406 - 3TET O6 99 4.386 4.112 0.526 - 3TET C54 100 4.374 4.039 0.650 - 3TET C55 101 4.394 4.122 0.297 - 3TET C56 102 4.399 4.073 0.164 - 3TET C57 103 4.271 3.716 0.239 - 3TET C58 104 4.351 3.631 0.169 - 3TET C59 105 4.311 3.497 0.137 - 3TET C60 106 4.179 3.459 0.166 - 3TET C61 107 4.100 3.549 0.239 - 3TET C62 108 4.142 3.673 0.277 - 3TET C63 109 3.956 3.505 0.268 - 3TET N3 110 3.859 3.598 0.190 - 3TET C64 111 3.915 3.521 0.419 - 3TET C65 112 4.464 3.917 -0.082 - 3TET C66 113 4.470 3.889 -0.221 - 3TET H39 114 4.144 3.760 -0.218 - 3TET H40 115 4.154 3.803 0.004 - 3TET H41 116 4.298 3.855 0.472 - 3TET H42 117 4.468 4.042 0.706 - 3TET H43 118 4.355 3.931 0.644 - 3TET H44 119 4.299 4.094 0.708 - 3TET H45 120 4.421 4.226 0.311 - 3TET H46 121 4.417 4.147 0.087 - 3TET H47 122 4.448 3.662 0.130 - 3TET H48 123 4.375 3.431 0.079 - 3TET H49 124 4.145 3.362 0.130 - 3TET H50 125 4.079 3.748 0.326 - 3TET H51 126 3.938 3.400 0.244 - 3TET H52 127 3.857 3.699 0.203 - 3TET H53 128 3.917 3.623 0.456 - 3TET H54 129 3.998 3.471 0.471 - 3TET H55 130 3.814 3.486 0.441 - 3TET H56 131 4.553 3.958 -0.035 - 3TET H57 132 4.557 3.922 -0.276 - 4TET C67 133 3.768 3.554 0.100 - 4TET O7 134 3.744 3.429 0.095 - 4TET C68 135 3.691 3.645 0.017 - 4TET C69 136 3.751 3.760 -0.032 - 4TET C70 137 3.688 3.844 -0.123 - 4TET C71 138 3.560 3.807 -0.176 - 4TET C72 139 3.490 3.895 -0.275 - 4TET C73 140 3.464 4.032 -0.252 - 4TET C74 141 3.401 4.105 -0.356 - 4TET C75 142 3.364 4.039 -0.479 - 4TET O8 143 3.306 4.120 -0.570 - 4TET C76 144 3.205 4.068 -0.657 - 4TET C77 145 3.392 3.908 -0.501 - 4TET C78 146 3.449 3.833 -0.397 - 4TET C79 147 3.499 4.103 -0.128 - 4TET C80 148 3.560 4.231 -0.138 - 4TET C81 149 3.594 4.307 -0.030 - 4TET C82 150 3.568 4.252 0.100 - 4TET C83 151 3.518 4.126 0.119 - 4TET C84 152 3.478 4.056 0.004 - 4TET C85 153 3.512 4.071 0.257 - 4TET N4 154 3.606 3.960 0.262 - 4TET C86 155 3.378 4.025 0.299 - 4TET C87 156 3.502 3.693 -0.131 - 4TET C88 157 3.563 3.611 -0.029 - 4TET H58 158 3.844 3.787 0.016 - 4TET H59 159 3.729 3.938 -0.159 - 4TET H60 160 3.385 4.211 -0.363 - 4TET H61 161 3.130 4.015 -0.598 - 4TET H62 162 3.244 4.003 -0.735 - 4TET H63 163 3.162 4.162 -0.694 - 4TET H64 164 3.365 3.863 -0.596 - 4TET H65 165 3.468 3.728 -0.409 - 4TET H66 166 3.592 4.258 -0.239 - 4TET H67 167 3.645 4.402 -0.031 - 4TET H68 168 3.592 4.315 0.186 - 4TET H69 169 3.420 3.963 -0.001 - 4TET H70 170 3.530 4.148 0.334 - 4TET H71 171 3.574 3.868 0.233 - 4TET H72 172 3.375 4.000 0.405 - 4TET H73 173 3.351 3.932 0.247 - 4TET H74 174 3.305 4.104 0.282 - 4TET H75 175 3.403 3.667 -0.167 - 4TET H76 176 3.512 3.519 -0.003 - 5CAP C89 177 4.147 2.930 1.031 - 5CAP O9 178 4.192 2.951 0.895 - 5CAP H77 179 4.066 2.856 1.030 - 5CAP H78 180 4.098 3.019 1.073 - 5CAP H79 181 4.231 2.907 1.096 - 6CAP C90 182 3.986 4.089 0.424 - 6CAP C91 183 3.936 4.126 0.287 - 6CAP C92 184 4.019 4.058 0.176 - 6CAP C93 185 3.941 4.282 0.260 - 6CAP O10 186 3.795 4.103 0.276 - 6CAP C94 187 3.744 3.977 0.269 - 6CAP O11 188 3.809 3.876 0.274 - 6CAP H80 189 4.083 4.136 0.442 - 6CAP H81 190 4.005 3.982 0.437 - 6CAP H82 191 3.914 4.120 0.501 - 6CAP H83 192 4.045 3.953 0.195 - 6CAP H84 193 4.114 4.112 0.168 - 6CAP H85 194 3.962 4.064 0.083 - 6CAP H86 195 4.044 4.317 0.266 - 6CAP H87 196 3.892 4.301 0.163 - 6CAP H88 197 3.884 4.342 0.331 - 4.33010 4.33010 4.33010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248000.0 - 197 - 1TET C1 1 3.787 2.961 0.692 - 1TET O1 2 3.752 2.843 0.704 - 1TET C2 3 3.908 2.992 0.599 - 1TET C3 4 3.934 3.125 0.573 - 1TET C4 5 4.034 3.158 0.486 - 1TET C5 6 4.100 3.063 0.405 - 1TET C6 7 4.202 3.115 0.313 - 1TET C7 8 4.201 3.084 0.174 - 1TET C8 9 4.317 3.120 0.100 - 1TET C9 10 4.430 3.183 0.147 - 1TET O2 11 4.530 3.223 0.062 - 1TET C10 12 4.660 3.242 0.123 - 1TET C11 13 4.426 3.215 0.291 - 1TET C12 14 4.315 3.180 0.364 - 1TET C13 15 4.083 3.020 0.105 - 1TET C14 16 4.097 2.899 0.031 - 1TET C15 17 3.992 2.848 -0.039 - 1TET C16 18 3.870 2.920 -0.046 - 1TET C17 19 3.846 3.038 0.030 - 1TET C18 20 3.958 3.085 0.107 - 1TET C19 21 3.707 3.104 0.031 - 1TET N1 22 3.685 3.192 -0.084 - 1TET C20 23 3.682 3.186 0.155 - 1TET C21 24 4.061 2.925 0.422 - 1TET C22 25 3.969 2.893 0.521 - 1TET H1 26 3.885 3.206 0.624 - 1TET H2 27 4.057 3.263 0.466 - 1TET H3 28 4.306 3.107 -0.007 - 1TET H4 29 4.665 3.328 0.190 - 1TET H5 30 4.742 3.255 0.051 - 1TET H6 31 4.696 3.157 0.183 - 1TET H7 32 4.510 3.264 0.341 - 1TET H8 33 4.311 3.203 0.471 - 1TET H9 34 4.197 2.856 0.016 - 1TET H10 35 4.005 2.760 -0.103 - 1TET H11 36 3.794 2.878 -0.111 - 1TET H12 37 3.949 3.178 0.160 - 1TET H13 38 3.631 3.026 0.031 - 1TET H14 39 3.753 3.267 -0.089 - 1TET H15 40 3.694 3.128 0.246 - 1TET H16 41 3.579 3.221 0.146 - 1TET H17 42 3.752 3.270 0.169 - 1TET H18 43 4.112 2.844 0.370 - 1TET H19 44 3.939 2.790 0.535 - 2TET C23 45 3.588 3.180 -0.183 - 2TET O3 46 3.511 3.083 -0.184 - 2TET C24 47 3.579 3.283 -0.286 - 2TET C25 48 3.678 3.378 -0.305 - 2TET C26 49 3.676 3.475 -0.404 - 2TET C27 50 3.580 3.473 -0.500 - 2TET C28 51 3.581 3.562 -0.616 - 2TET C29 52 3.691 3.582 -0.696 - 2TET C30 53 3.682 3.676 -0.800 - 2TET C31 54 3.570 3.752 -0.824 - 2TET O4 55 3.583 3.864 -0.906 - 2TET C32 56 3.488 3.972 -0.885 - 2TET C33 57 3.454 3.724 -0.746 - 2TET C34 58 3.461 3.630 -0.644 - 2TET C35 59 3.818 3.501 -0.674 - 2TET C36 60 3.827 3.364 -0.647 - 2TET C37 61 3.951 3.296 -0.633 - 2TET C38 62 4.066 3.375 -0.634 - 2TET C39 63 4.064 3.517 -0.665 - 2TET C40 64 3.941 3.571 -0.677 - 2TET C41 65 4.190 3.604 -0.671 - 2TET N2 66 4.194 3.683 -0.549 - 2TET C42 67 4.192 3.692 -0.789 - 2TET C43 68 3.478 3.375 -0.481 - 2TET C44 69 3.471 3.289 -0.377 - 2TET H20 70 3.768 3.384 -0.245 - 2TET H21 71 3.757 3.547 -0.415 - 2TET H22 72 3.770 3.688 -0.861 - 2TET H23 73 3.532 4.064 -0.924 - 2TET H24 74 3.457 3.986 -0.781 - 2TET H25 75 3.399 3.940 -0.939 - 2TET H26 76 3.358 3.773 -0.764 - 2TET H27 77 3.379 3.612 -0.575 - 2TET H28 78 3.738 3.302 -0.647 - 2TET H29 79 3.951 3.188 -0.620 - 2TET H30 80 4.162 3.327 -0.618 - 2TET H31 81 3.946 3.678 -0.689 - 2TET H32 82 4.277 3.536 -0.675 - 2TET H33 83 4.109 3.725 -0.510 - 2TET H34 84 4.114 3.767 -0.797 - 2TET H35 85 4.184 3.623 -0.873 - 2TET H36 86 4.286 3.747 -0.801 - 2TET H37 87 3.395 3.379 -0.550 - 2TET H38 88 3.385 3.223 -0.378 - 3TET C45 89 4.312 3.731 -0.493 - 3TET O5 90 4.412 3.714 -0.560 - 3TET C46 91 4.320 3.801 -0.363 - 3TET C47 92 4.216 3.792 -0.262 - 3TET C48 93 4.232 3.855 -0.141 - 3TET C49 94 4.344 3.932 -0.113 - 3TET C50 95 4.366 3.984 0.026 - 3TET C51 96 4.348 3.903 0.143 - 3TET C52 97 4.343 3.964 0.270 - 3TET C53 98 4.376 4.104 0.281 - 3TET O6 99 4.377 4.184 0.396 - 3TET C54 100 4.358 4.112 0.520 - 3TET C55 101 4.408 4.181 0.169 - 3TET C56 102 4.403 4.120 0.043 - 3TET C57 103 4.321 3.761 0.136 - 3TET C58 104 4.411 3.676 0.073 - 3TET C59 105 4.384 3.538 0.062 - 3TET C60 106 4.273 3.485 0.126 - 3TET C61 107 4.177 3.564 0.188 - 3TET C62 108 4.204 3.701 0.189 - 3TET C63 109 4.040 3.512 0.230 - 3TET N3 110 3.930 3.577 0.162 - 3TET C64 111 4.024 3.537 0.378 - 3TET C65 112 4.440 3.951 -0.215 - 3TET C66 113 4.426 3.892 -0.336 - 3TET H39 114 4.133 3.724 -0.276 - 3TET H40 115 4.158 3.835 -0.065 - 3TET H41 116 4.313 3.904 0.355 - 3TET H42 117 4.435 4.036 0.535 - 3TET H43 118 4.263 4.058 0.516 - 3TET H44 119 4.361 4.182 0.605 - 3TET H45 120 4.444 4.283 0.168 - 3TET H46 121 4.421 4.182 -0.044 - 3TET H47 122 4.501 3.719 0.030 - 3TET H48 123 4.448 3.473 0.005 - 3TET H49 124 4.245 3.381 0.106 - 3TET H50 125 4.129 3.764 0.233 - 3TET H51 126 4.045 3.404 0.209 - 3TET H52 127 3.903 3.670 0.191 - 3TET H53 128 3.925 3.506 0.415 - 3TET H54 129 4.028 3.642 0.407 - 3TET H55 130 4.098 3.476 0.430 - 3TET H56 131 4.534 3.996 -0.189 - 3TET H57 132 4.511 3.903 -0.401 - 4TET C67 133 3.860 3.536 0.056 - 4TET O7 134 3.878 3.425 0.004 - 4TET C68 135 3.760 3.631 -0.010 - 4TET C69 136 3.800 3.762 -0.037 - 4TET C70 137 3.716 3.853 -0.114 - 4TET C71 138 3.590 3.809 -0.158 - 4TET C72 139 3.495 3.892 -0.241 - 4TET C73 140 3.469 4.030 -0.220 - 4TET C74 141 3.372 4.096 -0.304 - 4TET C75 142 3.300 4.031 -0.407 - 4TET O8 143 3.224 4.102 -0.499 - 4TET C76 144 3.150 4.033 -0.599 - 4TET C77 145 3.322 3.894 -0.425 - 4TET C78 146 3.417 3.830 -0.340 - 4TET C79 147 3.532 4.116 -0.125 - 4TET C80 148 3.594 4.238 -0.163 - 4TET C81 149 3.667 4.315 -0.072 - 4TET C82 150 3.676 4.276 0.063 - 4TET C83 151 3.608 4.161 0.103 - 4TET C84 152 3.532 4.089 0.014 - 4TET C85 153 3.629 4.113 0.245 - 4TET N4 154 3.685 3.980 0.244 - 4TET C86 155 3.491 4.126 0.319 - 4TET C87 156 3.553 3.674 -0.129 - 4TET C88 157 3.642 3.583 -0.060 - 4TET H58 158 3.891 3.803 0.006 - 4TET H59 159 3.747 3.955 -0.135 - 4TET H60 160 3.360 4.204 -0.296 - 4TET H61 161 3.080 3.965 -0.550 - 4TET H62 162 3.215 3.977 -0.666 - 4TET H63 163 3.092 4.110 -0.650 - 4TET H64 164 3.269 3.831 -0.496 - 4TET H65 165 3.428 3.723 -0.358 - 4TET H66 166 3.575 4.267 -0.265 - 4TET H67 167 3.722 4.399 -0.113 - 4TET H68 168 3.726 4.343 0.132 - 4TET H69 169 3.488 3.995 0.046 - 4TET H70 170 3.699 4.183 0.290 - 4TET H71 171 3.710 3.948 0.151 - 4TET H72 172 3.441 4.223 0.310 - 4TET H73 173 3.497 4.102 0.425 - 4TET H74 174 3.418 4.055 0.277 - 4TET H75 175 3.456 3.632 -0.156 - 4TET H76 176 3.605 3.484 -0.035 - 5CAP C89 177 3.622 3.029 0.844 - 5CAP O9 178 3.736 3.064 0.766 - 5CAP H77 179 3.556 2.958 0.793 - 5CAP H78 180 3.564 3.119 0.867 - 5CAP H79 181 3.661 2.981 0.935 - 6CAP C90 182 4.003 3.940 0.561 - 6CAP C91 183 3.848 3.930 0.582 - 6CAP C92 184 3.810 4.008 0.706 - 6CAP C93 185 3.800 3.780 0.615 - 6CAP O10 186 3.762 3.985 0.477 - 6CAP C94 187 3.768 3.935 0.346 - 6CAP O11 188 3.840 3.843 0.309 - 6CAP H80 189 4.057 3.941 0.658 - 6CAP H81 190 4.030 4.039 0.522 - 6CAP H82 191 4.033 3.862 0.492 - 6CAP H83 192 3.704 4.011 0.730 - 6CAP H84 193 3.849 4.110 0.692 - 6CAP H85 194 3.867 3.973 0.792 - 6CAP H86 195 3.780 3.715 0.530 - 6CAP H87 196 3.874 3.721 0.671 - 6CAP H88 197 3.713 3.778 0.681 - 4.33728 4.33728 4.33728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250000.0 - 197 - 1TET C1 1 3.761 3.072 0.649 - 1TET O1 2 3.699 2.965 0.661 - 1TET C2 3 3.867 3.070 0.546 - 1TET C3 4 3.940 3.186 0.525 - 1TET C4 5 4.032 3.185 0.421 - 1TET C5 6 4.066 3.075 0.341 - 1TET C6 7 4.178 3.082 0.244 - 1TET C7 8 4.173 3.032 0.116 - 1TET C8 9 4.277 3.053 0.022 - 1TET C9 10 4.397 3.122 0.063 - 1TET O2 11 4.494 3.139 -0.029 - 1TET C10 12 4.635 3.130 0.007 - 1TET C11 13 4.405 3.171 0.196 - 1TET C12 14 4.297 3.144 0.285 - 1TET C13 15 4.052 2.974 0.059 - 1TET C14 16 4.051 2.861 -0.023 - 1TET C15 17 3.940 2.811 -0.087 - 1TET C16 18 3.819 2.874 -0.061 - 1TET C17 19 3.815 2.990 0.012 - 1TET C18 20 3.930 3.043 0.072 - 1TET C19 21 3.681 3.058 0.023 - 1TET N1 22 3.672 3.162 -0.079 - 1TET C20 23 3.653 3.120 0.158 - 1TET C21 24 3.989 2.958 0.361 - 1TET C22 25 3.890 2.961 0.460 - 1TET H1 26 3.911 3.275 0.581 - 1TET H2 27 4.094 3.272 0.404 - 1TET H3 28 4.286 3.010 -0.077 - 1TET H4 29 4.660 3.206 0.082 - 1TET H5 30 4.701 3.147 -0.079 - 1TET H6 31 4.657 3.034 0.054 - 1TET H7 32 4.499 3.218 0.227 - 1TET H8 33 4.308 3.173 0.389 - 1TET H9 34 4.141 2.800 -0.027 - 1TET H10 35 3.941 2.722 -0.151 - 1TET H11 36 3.729 2.834 -0.107 - 1TET H12 37 3.937 3.140 0.120 - 1TET H13 38 3.604 2.986 -0.005 - 1TET H14 39 3.731 3.244 -0.072 - 1TET H15 40 3.720 3.204 0.177 - 1TET H16 41 3.672 3.049 0.239 - 1TET H17 42 3.548 3.150 0.167 - 1TET H18 43 4.017 2.873 0.300 - 1TET H19 44 3.848 2.865 0.488 - 2TET C23 45 3.591 3.159 -0.193 - 2TET O3 46 3.511 3.068 -0.216 - 2TET C24 47 3.602 3.266 -0.295 - 2TET C25 48 3.701 3.366 -0.287 - 2TET C26 49 3.712 3.463 -0.379 - 2TET C27 50 3.624 3.463 -0.493 - 2TET C28 51 3.635 3.567 -0.598 - 2TET C29 52 3.755 3.594 -0.668 - 2TET C30 53 3.751 3.700 -0.757 - 2TET C31 54 3.633 3.773 -0.783 - 2TET O4 55 3.643 3.873 -0.879 - 2TET C32 56 3.521 3.919 -0.944 - 2TET C33 57 3.513 3.735 -0.717 - 2TET C34 58 3.520 3.634 -0.625 - 2TET C35 59 3.875 3.509 -0.658 - 2TET C36 60 3.869 3.372 -0.657 - 2TET C37 61 3.983 3.298 -0.642 - 2TET C38 62 4.113 3.366 -0.645 - 2TET C39 63 4.121 3.502 -0.646 - 2TET C40 64 3.996 3.579 -0.655 - 2TET C41 65 4.253 3.564 -0.658 - 2TET N2 66 4.274 3.649 -0.539 - 2TET C42 67 4.271 3.640 -0.792 - 2TET C43 68 3.527 3.365 -0.504 - 2TET C44 69 3.512 3.271 -0.397 - 2TET H20 70 3.772 3.369 -0.205 - 2TET H21 71 3.797 3.531 -0.376 - 2TET H22 72 3.837 3.715 -0.820 - 2TET H23 73 3.539 4.004 -1.011 - 2TET H24 74 3.446 3.948 -0.871 - 2TET H25 75 3.472 3.844 -1.006 - 2TET H26 76 3.417 3.781 -0.739 - 2TET H27 77 3.431 3.607 -0.568 - 2TET H28 78 3.773 3.323 -0.668 - 2TET H29 79 3.970 3.190 -0.633 - 2TET H30 80 4.201 3.304 -0.630 - 2TET H31 81 3.996 3.688 -0.653 - 2TET H32 82 4.327 3.484 -0.664 - 2TET H33 83 4.190 3.678 -0.487 - 2TET H34 84 4.195 3.717 -0.805 - 2TET H35 85 4.266 3.569 -0.874 - 2TET H36 86 4.369 3.687 -0.797 - 2TET H37 87 3.462 3.358 -0.591 - 2TET H38 88 3.430 3.200 -0.408 - 3TET C45 89 4.388 3.700 -0.493 - 3TET O5 90 4.489 3.674 -0.553 - 3TET C46 91 4.380 3.774 -0.367 - 3TET C47 92 4.265 3.774 -0.281 - 3TET C48 93 4.262 3.834 -0.157 - 3TET C49 94 4.370 3.906 -0.112 - 3TET C50 95 4.367 3.965 0.022 - 3TET C51 96 4.322 3.903 0.145 - 3TET C52 97 4.312 3.980 0.260 - 3TET C53 98 4.352 4.111 0.264 - 3TET O6 99 4.341 4.165 0.391 - 3TET C54 100 4.385 4.302 0.402 - 3TET C55 101 4.405 4.169 0.144 - 3TET C56 102 4.408 4.097 0.026 - 3TET C57 103 4.294 3.759 0.154 - 3TET C58 104 4.398 3.668 0.124 - 3TET C59 105 4.379 3.534 0.153 - 3TET C60 106 4.253 3.489 0.198 - 3TET C61 107 4.154 3.581 0.234 - 3TET C62 108 4.174 3.720 0.219 - 3TET C63 109 4.022 3.536 0.302 - 3TET N3 110 3.911 3.590 0.240 - 3TET C64 111 4.013 3.571 0.446 - 3TET C65 112 4.484 3.917 -0.194 - 3TET C66 113 4.490 3.848 -0.317 - 3TET H39 114 4.179 3.712 -0.309 - 3TET H40 115 4.174 3.821 -0.096 - 3TET H41 116 4.265 3.940 0.349 - 3TET H42 117 4.356 4.339 0.501 - 3TET H43 118 4.338 4.367 0.327 - 3TET H44 119 4.493 4.311 0.389 - 3TET H45 120 4.447 4.269 0.135 - 3TET H46 121 4.441 4.157 -0.058 - 3TET H47 122 4.493 3.696 0.080 - 3TET H48 123 4.453 3.462 0.122 - 3TET H49 124 4.229 3.383 0.206 - 3TET H50 125 4.111 3.797 0.262 - 3TET H51 126 4.020 3.427 0.297 - 3TET H52 127 3.899 3.690 0.252 - 3TET H53 128 4.113 3.557 0.489 - 3TET H54 129 3.938 3.513 0.499 - 3TET H55 130 3.980 3.674 0.465 - 3TET H56 131 4.569 3.971 -0.153 - 3TET H57 132 4.586 3.853 -0.367 - 4TET C67 133 3.841 3.532 0.137 - 4TET O7 134 3.848 3.411 0.122 - 4TET C68 135 3.752 3.608 0.051 - 4TET C69 136 3.777 3.747 0.030 - 4TET C70 137 3.688 3.820 -0.052 - 4TET C71 138 3.573 3.767 -0.101 - 4TET C72 139 3.476 3.843 -0.194 - 4TET C73 140 3.444 3.981 -0.176 - 4TET C74 141 3.354 4.037 -0.272 - 4TET C75 142 3.313 3.976 -0.385 - 4TET O8 143 3.224 4.031 -0.480 - 4TET C76 144 3.135 4.139 -0.451 - 4TET C77 145 3.341 3.842 -0.398 - 4TET C78 146 3.420 3.774 -0.304 - 4TET C79 147 3.477 4.060 -0.053 - 4TET C80 148 3.511 4.193 -0.059 - 4TET C81 149 3.529 4.272 0.052 - 4TET C82 150 3.518 4.210 0.173 - 4TET C83 151 3.497 4.071 0.189 - 4TET C84 152 3.474 4.001 0.076 - 4TET C85 153 3.515 4.002 0.328 - 4TET N4 154 3.628 3.912 0.320 - 4TET C86 155 3.400 3.913 0.370 - 4TET C87 156 3.552 3.630 -0.073 - 4TET C88 157 3.639 3.551 -0.006 - 4TET H58 158 3.869 3.795 0.063 - 4TET H59 159 3.708 3.925 -0.071 - 4TET H60 160 3.327 4.140 -0.252 - 4TET H61 161 3.035 4.107 -0.482 - 4TET H62 162 3.161 4.235 -0.498 - 4TET H63 163 3.130 4.157 -0.343 - 4TET H64 164 3.297 3.784 -0.478 - 4TET H65 165 3.441 3.670 -0.325 - 4TET H66 166 3.507 4.256 -0.146 - 4TET H67 167 3.548 4.378 0.036 - 4TET H68 168 3.529 4.275 0.260 - 4TET H69 169 3.471 3.893 0.085 - 4TET H70 170 3.531 4.077 0.406 - 4TET H71 171 3.633 3.843 0.244 - 4TET H72 172 3.379 3.840 0.291 - 4TET H73 173 3.307 3.964 0.397 - 4TET H74 174 3.426 3.860 0.462 - 4TET H75 175 3.461 3.584 -0.109 - 4TET H76 176 3.616 3.447 0.009 - 5CAP C89 177 3.639 3.171 0.827 - 5CAP O9 178 3.744 3.183 0.728 - 5CAP H77 179 3.542 3.174 0.777 - 5CAP H78 180 3.644 3.261 0.889 - 5CAP H79 181 3.642 3.078 0.886 - 6CAP C90 182 3.995 4.127 0.392 - 6CAP C91 183 3.896 4.081 0.500 - 6CAP C92 184 3.877 4.208 0.595 - 6CAP C93 185 3.952 3.965 0.578 - 6CAP O10 186 3.773 4.057 0.440 - 6CAP C94 187 3.754 3.944 0.358 - 6CAP O11 188 3.839 3.869 0.322 - 6CAP H80 189 4.021 4.041 0.328 - 6CAP H81 190 4.088 4.171 0.429 - 6CAP H82 191 3.953 4.201 0.324 - 6CAP H83 192 3.974 4.235 0.640 - 6CAP H84 193 3.811 4.171 0.673 - 6CAP H85 194 3.833 4.292 0.540 - 6CAP H86 195 3.879 3.911 0.640 - 6CAP H87 196 4.000 3.890 0.514 - 6CAP H88 197 4.026 3.999 0.652 - 4.35356 4.35356 4.35356 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252000.0 - 197 - 1TET C1 1 3.716 3.058 0.608 - 1TET O1 2 3.688 3.142 0.695 - 1TET C2 3 3.842 3.063 0.532 - 1TET C3 4 3.895 2.963 0.446 - 1TET C4 5 4.014 2.978 0.372 - 1TET C5 6 4.089 3.094 0.376 - 1TET C6 7 4.207 3.116 0.295 - 1TET C7 8 4.215 3.093 0.156 - 1TET C8 9 4.333 3.115 0.089 - 1TET C9 10 4.445 3.164 0.154 - 1TET O2 11 4.565 3.194 0.095 - 1TET C10 12 4.594 3.141 -0.034 - 1TET C11 13 4.437 3.197 0.288 - 1TET C12 14 4.320 3.170 0.358 - 1TET C13 15 4.096 3.051 0.082 - 1TET C14 16 4.111 2.940 -0.014 - 1TET C15 17 4.001 2.886 -0.079 - 1TET C16 18 3.874 2.941 -0.058 - 1TET C17 19 3.862 3.053 0.030 - 1TET C18 20 3.972 3.110 0.093 - 1TET C19 21 3.719 3.106 0.047 - 1TET N1 22 3.689 3.206 -0.051 - 1TET C20 23 3.689 3.156 0.192 - 1TET C21 24 4.039 3.192 0.458 - 1TET C22 25 3.918 3.180 0.531 - 1TET H1 26 3.840 2.869 0.449 - 1TET H2 27 4.048 2.894 0.311 - 1TET H3 28 4.336 3.080 -0.015 - 1TET H4 29 4.533 3.196 -0.106 - 1TET H5 30 4.575 3.034 -0.040 - 1TET H6 31 4.698 3.170 -0.052 - 1TET H7 32 4.519 3.237 0.344 - 1TET H8 33 4.319 3.191 0.465 - 1TET H9 34 4.206 2.892 -0.030 - 1TET H10 35 4.023 2.802 -0.144 - 1TET H11 36 3.788 2.896 -0.106 - 1TET H12 37 3.965 3.199 0.155 - 1TET H13 38 3.649 3.023 0.033 - 1TET H14 39 3.764 3.274 -0.066 - 1TET H15 40 3.744 3.245 0.223 - 1TET H16 41 3.708 3.074 0.262 - 1TET H17 42 3.586 3.191 0.203 - 1TET H18 43 4.091 3.288 0.452 - 1TET H19 44 3.892 3.271 0.586 - 2TET C23 45 3.572 3.214 -0.130 - 2TET O3 46 3.484 3.135 -0.107 - 2TET C24 47 3.571 3.297 -0.247 - 2TET C25 48 3.678 3.380 -0.273 - 2TET C26 49 3.682 3.456 -0.390 - 2TET C27 50 3.581 3.444 -0.488 - 2TET C28 51 3.590 3.527 -0.610 - 2TET C29 52 3.710 3.555 -0.677 - 2TET C30 53 3.707 3.646 -0.788 - 2TET C31 54 3.587 3.705 -0.831 - 2TET O4 55 3.597 3.778 -0.949 - 2TET C32 56 3.477 3.846 -0.990 - 2TET C33 57 3.470 3.678 -0.759 - 2TET C34 58 3.476 3.596 -0.647 - 2TET C35 59 3.841 3.492 -0.657 - 2TET C36 60 3.858 3.357 -0.649 - 2TET C37 61 3.982 3.298 -0.638 - 2TET C38 62 4.092 3.379 -0.646 - 2TET C39 63 4.084 3.517 -0.661 - 2TET C40 64 3.955 3.577 -0.654 - 2TET C41 65 4.212 3.597 -0.670 - 2TET N2 66 4.237 3.653 -0.538 - 2TET C42 67 4.200 3.707 -0.772 - 2TET C43 68 3.474 3.361 -0.462 - 2TET C44 69 3.465 3.290 -0.341 - 2TET H20 70 3.761 3.390 -0.205 - 2TET H21 71 3.756 3.534 -0.407 - 2TET H22 72 3.797 3.681 -0.838 - 2TET H23 73 3.394 3.778 -1.012 - 2TET H24 74 3.503 3.908 -1.077 - 2TET H25 75 3.456 3.919 -0.912 - 2TET H26 76 3.379 3.726 -0.793 - 2TET H27 77 3.388 3.584 -0.585 - 2TET H28 78 3.761 3.307 -0.658 - 2TET H29 79 3.996 3.190 -0.638 - 2TET H30 80 4.184 3.323 -0.635 - 2TET H31 81 3.945 3.684 -0.666 - 2TET H32 82 4.290 3.528 -0.703 - 2TET H33 83 4.155 3.661 -0.477 - 2TET H34 84 4.109 3.766 -0.768 - 2TET H35 85 4.206 3.657 -0.870 - 2TET H36 86 4.286 3.775 -0.766 - 2TET H37 87 3.390 3.346 -0.530 - 2TET H38 88 3.385 3.218 -0.332 - 3TET C45 89 4.360 3.704 -0.494 - 3TET O5 90 4.463 3.689 -0.558 - 3TET C46 91 4.369 3.775 -0.360 - 3TET C47 92 4.257 3.777 -0.273 - 3TET C48 93 4.264 3.843 -0.147 - 3TET C49 94 4.381 3.905 -0.106 - 3TET C50 95 4.393 3.964 0.027 - 3TET C51 96 4.357 3.897 0.146 - 3TET C52 97 4.356 3.969 0.267 - 3TET C53 98 4.405 4.098 0.278 - 3TET O6 99 4.430 4.147 0.399 - 3TET C54 100 4.372 4.275 0.429 - 3TET C55 101 4.451 4.155 0.161 - 3TET C56 102 4.448 4.090 0.038 - 3TET C57 103 4.317 3.755 0.159 - 3TET C58 104 4.402 3.651 0.095 - 3TET C59 105 4.364 3.518 0.100 - 3TET C60 106 4.244 3.481 0.161 - 3TET C61 107 4.161 3.582 0.217 - 3TET C62 108 4.196 3.718 0.213 - 3TET C63 109 4.032 3.537 0.276 - 3TET N3 110 3.920 3.607 0.213 - 3TET C64 111 4.033 3.571 0.423 - 3TET C65 112 4.490 3.912 -0.193 - 3TET C66 113 4.479 3.852 -0.322 - 3TET H39 114 4.169 3.720 -0.301 - 3TET H40 115 4.173 3.844 -0.088 - 3TET H41 116 4.331 3.921 0.361 - 3TET H42 117 4.269 4.280 0.395 - 3TET H43 118 4.427 4.358 0.382 - 3TET H44 119 4.387 4.301 0.534 - 3TET H45 120 4.488 4.257 0.166 - 3TET H46 121 4.479 4.145 -0.051 - 3TET H47 122 4.493 3.676 0.040 - 3TET H48 123 4.426 3.442 0.056 - 3TET H49 124 4.214 3.376 0.164 - 3TET H50 125 4.126 3.792 0.251 - 3TET H51 126 4.015 3.430 0.277 - 3TET H52 127 3.902 3.703 0.240 - 3TET H53 128 3.942 3.533 0.470 - 3TET H54 129 4.037 3.681 0.430 - 3TET H55 130 4.119 3.529 0.475 - 3TET H56 131 4.582 3.961 -0.161 - 3TET H57 132 4.570 3.845 -0.381 - 4TET C67 133 3.852 3.565 0.109 - 4TET O7 134 3.862 3.448 0.063 - 4TET C68 135 3.747 3.646 0.040 - 4TET C69 136 3.782 3.777 0.008 - 4TET C70 137 3.691 3.846 -0.068 - 4TET C71 138 3.568 3.794 -0.115 - 4TET C72 139 3.477 3.870 -0.198 - 4TET C73 140 3.439 4.008 -0.182 - 4TET C74 141 3.350 4.064 -0.275 - 4TET C75 142 3.299 3.993 -0.382 - 4TET O8 143 3.201 4.061 -0.458 - 4TET C76 144 3.219 4.035 -0.601 - 4TET C77 145 3.325 3.855 -0.390 - 4TET C78 146 3.420 3.799 -0.308 - 4TET C79 147 3.482 4.091 -0.069 - 4TET C80 148 3.507 4.225 -0.092 - 4TET C81 149 3.555 4.304 0.014 - 4TET C82 150 3.574 4.253 0.145 - 4TET C83 151 3.547 4.121 0.169 - 4TET C84 152 3.501 4.042 0.062 - 4TET C85 153 3.561 4.068 0.309 - 4TET N4 154 3.652 3.960 0.304 - 4TET C86 155 3.429 4.027 0.375 - 4TET C87 156 3.535 3.661 -0.082 - 4TET C88 157 3.623 3.593 0.004 - 4TET H58 158 3.872 3.825 0.046 - 4TET H59 159 3.717 3.945 -0.105 - 4TET H60 160 3.319 4.167 -0.259 - 4TET H61 161 3.163 4.105 -0.664 - 4TET H62 162 3.182 3.935 -0.630 - 4TET H63 163 3.323 4.053 -0.625 - 4TET H64 164 3.275 3.797 -0.467 - 4TET H65 165 3.436 3.693 -0.312 - 4TET H66 166 3.510 4.266 -0.193 - 4TET H67 167 3.565 4.412 -0.001 - 4TET H68 168 3.604 4.324 0.220 - 4TET H69 169 3.480 3.937 0.082 - 4TET H70 170 3.609 4.147 0.367 - 4TET H71 171 3.655 3.894 0.226 - 4TET H72 172 3.454 3.988 0.475 - 4TET H73 173 3.372 3.955 0.317 - 4TET H74 174 3.368 4.117 0.385 - 4TET H75 175 3.438 3.619 -0.107 - 4TET H76 176 3.602 3.493 0.041 - 5CAP C89 177 3.526 2.928 0.656 - 5CAP O9 178 3.651 2.945 0.587 - 5CAP H77 179 3.461 3.008 0.617 - 5CAP H78 180 3.527 2.938 0.765 - 5CAP H79 181 3.483 2.830 0.635 - 6CAP C90 182 3.901 3.880 0.652 - 6CAP C91 183 3.907 4.011 0.580 - 6CAP C92 184 4.049 4.028 0.513 - 6CAP C93 185 3.896 4.119 0.689 - 6CAP O10 186 3.794 4.037 0.484 - 6CAP C94 187 3.767 3.950 0.383 - 6CAP O11 188 3.840 3.859 0.343 - 6CAP H80 189 3.894 3.789 0.591 - 6CAP H81 190 3.808 3.869 0.710 - 6CAP H82 191 3.985 3.876 0.722 - 6CAP H83 192 4.132 4.001 0.578 - 6CAP H84 193 4.066 4.129 0.476 - 6CAP H85 194 4.052 3.963 0.425 - 6CAP H86 195 3.814 4.101 0.759 - 6CAP H87 196 3.983 4.109 0.755 - 6CAP H88 197 3.899 4.219 0.644 - 4.31158 4.31158 4.31158 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254000.0 - 197 - 1TET C1 1 4.152 3.083 0.822 - 1TET O1 2 4.229 3.017 0.892 - 1TET C2 3 4.165 3.069 0.674 - 1TET C3 4 4.091 3.159 0.591 - 1TET C4 5 4.108 3.156 0.454 - 1TET C5 6 4.190 3.055 0.399 - 1TET C6 7 4.219 3.051 0.258 - 1TET C7 8 4.123 3.054 0.158 - 1TET C8 9 4.158 3.078 0.024 - 1TET C9 10 4.294 3.086 -0.023 - 1TET O2 11 4.320 3.108 -0.154 - 1TET C10 12 4.450 3.110 -0.202 - 1TET C11 13 4.392 3.081 0.076 - 1TET C12 14 4.357 3.063 0.216 - 1TET C13 15 3.979 3.024 0.183 - 1TET C14 16 3.944 2.908 0.264 - 1TET C15 17 3.809 2.869 0.278 - 1TET C16 18 3.710 2.944 0.222 - 1TET C17 19 3.734 3.057 0.139 - 1TET C18 20 3.871 3.090 0.119 - 1TET C19 21 3.629 3.136 0.072 - 1TET N1 22 3.674 3.193 -0.055 - 1TET C20 23 3.584 3.246 0.175 - 1TET C21 24 4.253 2.957 0.486 - 1TET C22 25 4.245 2.970 0.620 - 1TET H1 26 4.030 3.239 0.634 - 1TET H2 27 4.058 3.225 0.388 - 1TET H3 28 4.079 3.091 -0.049 - 1TET H4 29 4.447 3.143 -0.306 - 1TET H5 30 4.497 3.011 -0.190 - 1TET H6 31 4.517 3.177 -0.146 - 1TET H7 32 4.498 3.093 0.062 - 1TET H8 33 4.432 3.079 0.293 - 1TET H9 34 4.030 2.859 0.309 - 1TET H10 35 3.778 2.782 0.334 - 1TET H11 36 3.610 2.908 0.241 - 1TET H12 37 3.888 3.174 0.053 - 1TET H13 38 3.540 3.074 0.055 - 1TET H14 39 3.714 3.287 -0.053 - 1TET H15 40 3.511 3.316 0.133 - 1TET H16 41 3.673 3.305 0.202 - 1TET H17 42 3.532 3.199 0.258 - 1TET H18 43 4.316 2.880 0.444 - 1TET H19 44 4.299 2.892 0.672 - 2TET C23 45 3.627 3.148 -0.177 - 2TET O3 46 3.579 3.038 -0.183 - 2TET C24 47 3.617 3.240 -0.292 - 2TET C25 48 3.685 3.366 -0.304 - 2TET C26 49 3.674 3.451 -0.419 - 2TET C27 50 3.593 3.409 -0.524 - 2TET C28 51 3.577 3.495 -0.642 - 2TET C29 52 3.692 3.554 -0.710 - 2TET C30 53 3.669 3.664 -0.798 - 2TET C31 54 3.539 3.714 -0.827 - 2TET O4 55 3.527 3.825 -0.905 - 2TET C32 56 3.394 3.883 -0.927 - 2TET C33 57 3.434 3.642 -0.766 - 2TET C34 58 3.450 3.533 -0.680 - 2TET C35 59 3.835 3.512 -0.686 - 2TET C36 60 3.878 3.377 -0.675 - 2TET C37 61 4.008 3.336 -0.664 - 2TET C38 62 4.109 3.434 -0.658 - 2TET C39 63 4.075 3.567 -0.660 - 2TET C40 64 3.946 3.607 -0.678 - 2TET C41 65 4.192 3.663 -0.634 - 2TET N2 66 4.182 3.738 -0.505 - 2TET C42 67 4.213 3.754 -0.753 - 2TET C43 68 3.527 3.285 -0.514 - 2TET C44 69 3.536 3.201 -0.399 - 2TET H20 70 3.749 3.404 -0.226 - 2TET H21 71 3.723 3.548 -0.417 - 2TET H22 72 3.753 3.719 -0.839 - 2TET H23 73 3.327 3.825 -0.992 - 2TET H24 74 3.405 3.980 -0.976 - 2TET H25 75 3.344 3.896 -0.830 - 2TET H26 76 3.330 3.668 -0.785 - 2TET H27 77 3.358 3.493 -0.639 - 2TET H28 78 3.801 3.301 -0.677 - 2TET H29 79 4.033 3.231 -0.666 - 2TET H30 80 4.210 3.395 -0.647 - 2TET H31 81 3.915 3.711 -0.675 - 2TET H32 82 4.281 3.601 -0.625 - 2TET H33 83 4.100 3.726 -0.447 - 2TET H34 84 4.288 3.829 -0.730 - 2TET H35 85 4.118 3.808 -0.765 - 2TET H36 86 4.246 3.708 -0.846 - 2TET H37 87 3.458 3.245 -0.587 - 2TET H38 88 3.464 3.122 -0.383 - 3TET C45 89 4.299 3.780 -0.439 - 3TET O5 90 4.407 3.773 -0.499 - 3TET C46 91 4.308 3.813 -0.297 - 3TET C47 92 4.195 3.816 -0.213 - 3TET C48 93 4.206 3.851 -0.077 - 3TET C49 94 4.331 3.880 -0.019 - 3TET C50 95 4.344 3.910 0.126 - 3TET C51 96 4.299 3.827 0.231 - 3TET C52 97 4.304 3.870 0.363 - 3TET C53 98 4.349 3.997 0.400 - 3TET O6 99 4.351 4.025 0.538 - 3TET C54 100 4.450 4.127 0.570 - 3TET C55 101 4.398 4.081 0.297 - 3TET C56 102 4.394 4.040 0.159 - 3TET C57 103 4.243 3.698 0.202 - 3TET C58 104 4.324 3.604 0.134 - 3TET C59 105 4.276 3.479 0.102 - 3TET C60 106 4.155 3.436 0.161 - 3TET C61 107 4.071 3.521 0.230 - 3TET C62 108 4.119 3.654 0.258 - 3TET C63 109 3.936 3.476 0.282 - 3TET N3 110 3.838 3.549 0.210 - 3TET C64 111 3.919 3.487 0.434 - 3TET C65 112 4.447 3.872 -0.098 - 3TET C66 113 4.435 3.839 -0.229 - 3TET H39 114 4.094 3.793 -0.246 - 3TET H40 115 4.119 3.853 -0.012 - 3TET H41 116 4.269 3.803 0.441 - 3TET H42 117 4.403 4.223 0.549 - 3TET H43 118 4.546 4.115 0.519 - 3TET H44 119 4.472 4.120 0.678 - 3TET H45 120 4.440 4.176 0.328 - 3TET H46 121 4.426 4.114 0.086 - 3TET H47 122 4.419 3.631 0.091 - 3TET H48 123 4.331 3.407 0.043 - 3TET H49 124 4.122 3.338 0.129 - 3TET H50 125 4.059 3.722 0.319 - 3TET H51 126 3.924 3.369 0.260 - 3TET H52 127 3.811 3.640 0.247 - 3TET H53 128 4.000 3.437 0.487 - 3TET H54 129 3.825 3.436 0.458 - 3TET H55 130 3.916 3.591 0.467 - 3TET H56 131 4.546 3.892 -0.061 - 3TET H57 132 4.527 3.834 -0.287 - 4TET C67 133 3.803 3.530 0.078 - 4TET O7 134 3.842 3.427 0.021 - 4TET C68 135 3.738 3.623 -0.000 - 4TET C69 136 3.783 3.753 -0.014 - 4TET C70 137 3.724 3.842 -0.105 - 4TET C71 138 3.620 3.799 -0.193 - 4TET C72 139 3.564 3.893 -0.295 - 4TET C73 140 3.521 4.032 -0.272 - 4TET C74 141 3.462 4.107 -0.381 - 4TET C75 142 3.450 4.051 -0.507 - 4TET O8 143 3.405 4.115 -0.613 - 4TET C76 144 3.395 4.259 -0.612 - 4TET C77 145 3.490 3.918 -0.528 - 4TET C78 146 3.540 3.845 -0.424 - 4TET C79 147 3.519 4.092 -0.131 - 4TET C80 148 3.556 4.225 -0.118 - 4TET C81 149 3.564 4.296 -0.001 - 4TET C82 150 3.539 4.228 0.115 - 4TET C83 151 3.496 4.091 0.115 - 4TET C84 152 3.489 4.029 -0.005 - 4TET C85 153 3.476 4.024 0.245 - 4TET N4 154 3.572 3.912 0.236 - 4TET C86 155 3.333 3.968 0.258 - 4TET C87 156 3.569 3.669 -0.176 - 4TET C88 157 3.627 3.584 -0.079 - 4TET H58 158 3.867 3.785 0.047 - 4TET H59 159 3.760 3.945 -0.107 - 4TET H60 160 3.424 4.206 -0.363 - 4TET H61 161 3.483 4.304 -0.564 - 4TET H62 162 3.302 4.297 -0.570 - 4TET H63 163 3.390 4.298 -0.714 - 4TET H64 164 3.472 3.879 -0.628 - 4TET H65 165 3.562 3.740 -0.439 - 4TET H66 166 3.602 4.271 -0.205 - 4TET H67 167 3.603 4.396 0.014 - 4TET H68 168 3.555 4.286 0.205 - 4TET H69 169 3.471 3.922 -0.015 - 4TET H70 170 3.484 4.092 0.330 - 4TET H71 171 3.582 3.869 0.144 - 4TET H72 172 3.320 3.903 0.171 - 4TET H73 173 3.260 4.049 0.264 - 4TET H74 174 3.322 3.911 0.351 - 4TET H75 175 3.492 3.633 -0.243 - 4TET H76 176 3.581 3.485 -0.075 - 5CAP C89 177 4.072 3.231 0.994 - 5CAP O9 178 4.052 3.162 0.871 - 5CAP H77 179 4.165 3.286 0.982 - 5CAP H78 180 4.088 3.166 1.081 - 5CAP H79 181 3.986 3.295 1.016 - 6CAP C90 182 3.930 4.047 0.284 - 6CAP C91 183 3.850 4.055 0.411 - 6CAP C92 184 3.846 4.201 0.462 - 6CAP C93 185 3.901 3.962 0.525 - 6CAP O10 186 3.711 4.022 0.384 - 6CAP C94 187 3.682 3.913 0.313 - 6CAP O11 188 3.749 3.810 0.298 - 6CAP H80 189 3.944 3.944 0.254 - 6CAP H81 190 4.032 4.085 0.293 - 6CAP H82 191 3.882 4.102 0.202 - 6CAP H83 192 3.776 4.197 0.546 - 6CAP H84 193 3.806 4.264 0.382 - 6CAP H85 194 3.944 4.240 0.489 - 6CAP H86 195 3.836 3.975 0.612 - 6CAP H87 196 3.899 3.854 0.506 - 6CAP H88 197 4.002 3.987 0.559 - 4.32720 4.32720 4.32720 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256000.0 - 197 - 1TET C1 1 3.978 3.063 0.798 - 1TET O1 2 3.914 3.156 0.848 - 1TET C2 3 4.031 3.072 0.659 - 1TET C3 4 4.139 2.993 0.611 - 1TET C4 5 4.183 3.004 0.482 - 1TET C5 6 4.127 3.096 0.394 - 1TET C6 7 4.162 3.093 0.248 - 1TET C7 8 4.074 3.074 0.138 - 1TET C8 9 4.126 3.091 0.009 - 1TET C9 10 4.255 3.127 -0.019 - 1TET O2 11 4.296 3.152 -0.148 - 1TET C10 12 4.431 3.176 -0.179 - 1TET C11 13 4.341 3.144 0.091 - 1TET C12 14 4.297 3.123 0.225 - 1TET C13 15 3.933 3.030 0.151 - 1TET C14 16 3.897 2.917 0.220 - 1TET C15 17 3.764 2.874 0.209 - 1TET C16 18 3.661 2.953 0.155 - 1TET C17 19 3.695 3.075 0.104 - 1TET C18 20 3.829 3.110 0.086 - 1TET C19 21 3.587 3.163 0.050 - 1TET N1 22 3.615 3.249 -0.064 - 1TET C20 23 3.548 3.261 0.164 - 1TET C21 24 4.024 3.175 0.438 - 1TET C22 25 3.972 3.164 0.570 - 1TET H1 26 4.196 2.928 0.679 - 1TET H2 27 4.263 2.940 0.450 - 1TET H3 28 4.054 3.079 -0.070 - 1TET H4 29 4.434 3.197 -0.286 - 1TET H5 30 4.493 3.089 -0.159 - 1TET H6 31 4.467 3.258 -0.117 - 1TET H7 32 4.445 3.160 0.066 - 1TET H8 33 4.362 3.130 0.312 - 1TET H9 34 3.978 2.859 0.264 - 1TET H10 35 3.743 2.778 0.256 - 1TET H11 36 3.557 2.920 0.147 - 1TET H12 37 3.861 3.204 0.042 - 1TET H13 38 3.504 3.097 0.023 - 1TET H14 39 3.686 3.322 -0.054 - 1TET H15 40 3.494 3.350 0.128 - 1TET H16 41 3.638 3.294 0.215 - 1TET H17 42 3.491 3.203 0.238 - 1TET H18 43 3.980 3.240 0.364 - 1TET H19 44 3.888 3.228 0.599 - 2TET C23 45 3.577 3.219 -0.193 - 2TET O3 46 3.516 3.116 -0.210 - 2TET C24 47 3.619 3.294 -0.309 - 2TET C25 48 3.708 3.403 -0.297 - 2TET C26 49 3.735 3.488 -0.410 - 2TET C27 50 3.680 3.456 -0.537 - 2TET C28 51 3.700 3.551 -0.649 - 2TET C29 52 3.822 3.572 -0.719 - 2TET C30 53 3.823 3.656 -0.829 - 2TET C31 54 3.714 3.739 -0.864 - 2TET O4 55 3.728 3.820 -0.976 - 2TET C32 56 3.621 3.905 -1.013 - 2TET C33 57 3.592 3.717 -0.793 - 2TET C34 58 3.588 3.631 -0.685 - 2TET C35 59 3.942 3.504 -0.687 - 2TET C36 60 3.939 3.362 -0.669 - 2TET C37 61 4.055 3.297 -0.648 - 2TET C38 62 4.180 3.362 -0.652 - 2TET C39 63 4.185 3.500 -0.668 - 2TET C40 64 4.061 3.572 -0.682 - 2TET C41 65 4.314 3.572 -0.672 - 2TET N2 66 4.304 3.659 -0.553 - 2TET C42 67 4.328 3.647 -0.801 - 2TET C43 68 3.597 3.343 -0.549 - 2TET C44 69 3.563 3.266 -0.435 - 2TET H20 70 3.757 3.431 -0.205 - 2TET H21 71 3.804 3.572 -0.402 - 2TET H22 72 3.907 3.659 -0.897 - 2TET H23 73 3.531 3.845 -1.024 - 2TET H24 74 3.646 3.954 -1.108 - 2TET H25 75 3.600 3.988 -0.945 - 2TET H26 76 3.500 3.769 -0.820 - 2TET H27 77 3.500 3.620 -0.623 - 2TET H28 78 3.850 3.303 -0.684 - 2TET H29 79 4.046 3.189 -0.640 - 2TET H30 80 4.275 3.311 -0.631 - 2TET H31 81 4.057 3.679 -0.696 - 2TET H32 82 4.400 3.504 -0.675 - 2TET H33 83 4.220 3.648 -0.495 - 2TET H34 84 4.245 3.715 -0.823 - 2TET H35 85 4.343 3.575 -0.882 - 2TET H36 86 4.414 3.714 -0.795 - 2TET H37 87 3.558 3.324 -0.649 - 2TET H38 88 3.489 3.186 -0.444 - 3TET C45 89 4.411 3.719 -0.496 - 3TET O5 90 4.520 3.713 -0.547 - 3TET C46 91 4.394 3.783 -0.361 - 3TET C47 92 4.272 3.794 -0.295 - 3TET C48 93 4.270 3.854 -0.168 - 3TET C49 94 4.383 3.914 -0.110 - 3TET C50 95 4.375 3.975 0.019 - 3TET C51 96 4.336 3.900 0.133 - 3TET C52 97 4.330 3.970 0.257 - 3TET C53 98 4.371 4.104 0.264 - 3TET O6 99 4.357 4.182 0.371 - 3TET C54 100 4.354 4.118 0.501 - 3TET C55 101 4.408 4.171 0.148 - 3TET C56 102 4.408 4.111 0.027 - 3TET C57 103 4.296 3.761 0.137 - 3TET C58 104 4.387 3.668 0.084 - 3TET C59 105 4.357 3.533 0.088 - 3TET C60 106 4.235 3.491 0.141 - 3TET C61 107 4.140 3.581 0.189 - 3TET C62 108 4.174 3.718 0.194 - 3TET C63 109 4.009 3.524 0.241 - 3TET N3 110 3.902 3.609 0.178 - 3TET C64 111 3.994 3.521 0.390 - 3TET C65 112 4.502 3.914 -0.180 - 3TET C66 113 4.507 3.852 -0.305 - 3TET H39 114 4.181 3.761 -0.345 - 3TET H40 115 4.175 3.853 -0.115 - 3TET H41 116 4.301 3.910 0.343 - 3TET H42 117 4.412 4.025 0.504 - 3TET H43 118 4.252 4.091 0.527 - 3TET H44 119 4.396 4.186 0.577 - 3TET H45 120 4.419 4.278 0.155 - 3TET H46 121 4.438 4.170 -0.059 - 3TET H47 122 4.481 3.705 0.044 - 3TET H48 123 4.424 3.460 0.047 - 3TET H49 124 4.215 3.384 0.136 - 3TET H50 125 4.103 3.785 0.242 - 3TET H51 126 4.005 3.421 0.203 - 3TET H52 127 3.869 3.697 0.217 - 3TET H53 128 3.993 3.625 0.425 - 3TET H54 129 4.082 3.474 0.434 - 3TET H55 130 3.906 3.465 0.424 - 3TET H56 131 4.593 3.957 -0.138 - 3TET H57 132 4.597 3.838 -0.364 - 4TET C67 133 3.833 3.562 0.067 - 4TET O7 134 3.838 3.446 0.026 - 4TET C68 135 3.728 3.650 0.013 - 4TET C69 136 3.748 3.783 -0.019 - 4TET C70 137 3.646 3.863 -0.071 - 4TET C71 138 3.521 3.806 -0.088 - 4TET C72 139 3.415 3.872 -0.163 - 4TET C73 140 3.374 4.002 -0.142 - 4TET C74 141 3.282 4.065 -0.229 - 4TET C75 142 3.228 3.996 -0.332 - 4TET O8 143 3.134 4.063 -0.407 - 4TET C76 144 3.100 4.010 -0.536 - 4TET C77 145 3.266 3.859 -0.357 - 4TET C78 146 3.360 3.802 -0.274 - 4TET C79 147 3.426 4.088 -0.030 - 4TET C80 148 3.475 4.221 -0.045 - 4TET C81 149 3.529 4.288 0.062 - 4TET C82 150 3.544 4.219 0.184 - 4TET C83 151 3.490 4.088 0.203 - 4TET C84 152 3.431 4.027 0.099 - 4TET C85 153 3.500 4.020 0.337 - 4TET N4 154 3.590 3.910 0.322 - 4TET C86 155 3.365 3.965 0.384 - 4TET C87 156 3.499 3.669 -0.055 - 4TET C88 157 3.604 3.595 -0.013 - 4TET H58 158 3.847 3.820 0.004 - 4TET H59 159 3.672 3.962 -0.104 - 4TET H60 160 3.262 4.168 -0.204 - 4TET H61 161 3.030 4.074 -0.591 - 4TET H62 162 3.049 3.914 -0.520 - 4TET H63 163 3.188 3.989 -0.597 - 4TET H64 164 3.239 3.805 -0.448 - 4TET H65 165 3.392 3.703 -0.307 - 4TET H66 166 3.477 4.269 -0.143 - 4TET H67 167 3.563 4.389 0.047 - 4TET H68 168 3.587 4.280 0.264 - 4TET H69 169 3.386 3.928 0.106 - 4TET H70 170 3.519 4.098 0.413 - 4TET H71 171 3.572 3.837 0.252 - 4TET H72 172 3.359 3.956 0.493 - 4TET H73 173 3.339 3.867 0.341 - 4TET H74 174 3.280 4.028 0.358 - 4TET H75 175 3.401 3.624 -0.066 - 4TET H76 176 3.593 3.487 0.002 - 5CAP C89 177 3.969 2.937 0.998 - 5CAP O9 178 4.027 2.955 0.868 - 5CAP H77 179 3.993 3.021 1.063 - 5CAP H78 180 4.003 2.847 1.050 - 5CAP H79 181 3.862 2.924 0.980 - 6CAP C90 182 3.962 3.928 0.533 - 6CAP C91 183 3.891 4.051 0.475 - 6CAP C92 184 3.970 4.111 0.360 - 6CAP C93 185 3.869 4.159 0.589 - 6CAP O10 186 3.758 4.031 0.426 - 6CAP C94 187 3.724 3.924 0.349 - 6CAP O11 188 3.799 3.842 0.301 - 6CAP H80 189 4.018 3.871 0.458 - 6CAP H81 190 3.888 3.863 0.579 - 6CAP H82 191 4.034 3.960 0.610 - 6CAP H83 192 3.991 4.041 0.279 - 6CAP H84 193 4.066 4.138 0.407 - 6CAP H85 194 3.928 4.203 0.319 - 6CAP H86 195 3.825 4.109 0.677 - 6CAP H87 196 3.968 4.196 0.620 - 6CAP H88 197 3.805 4.238 0.554 - 4.33240 4.33240 4.33240 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258000.0 - 197 - 1TET C1 1 3.839 2.998 0.723 - 1TET O1 2 3.711 2.995 0.730 - 1TET C2 3 3.897 2.917 0.617 - 1TET C3 4 4.033 2.927 0.586 - 1TET C4 5 4.092 2.861 0.474 - 1TET C5 6 4.023 2.760 0.413 - 1TET C6 7 4.090 2.670 0.313 - 1TET C7 8 4.144 2.719 0.194 - 1TET C8 9 4.218 2.633 0.110 - 1TET C9 10 4.235 2.497 0.143 - 1TET O2 11 4.299 2.405 0.057 - 1TET C10 12 4.429 2.439 0.012 - 1TET C11 13 4.169 2.455 0.253 - 1TET C12 14 4.095 2.537 0.339 - 1TET C13 15 4.127 2.861 0.146 - 1TET C14 16 4.236 2.940 0.114 - 1TET C15 17 4.220 3.073 0.072 - 1TET C16 18 4.092 3.127 0.061 - 1TET C17 19 3.981 3.047 0.099 - 1TET C18 20 4.000 2.920 0.138 - 1TET C19 21 3.842 3.114 0.098 - 1TET N1 22 3.816 3.198 -0.019 - 1TET C20 23 3.840 3.199 0.219 - 1TET C21 24 3.888 2.748 0.446 - 1TET C22 25 3.825 2.826 0.541 - 1TET H1 26 4.094 2.996 0.643 - 1TET H2 27 4.198 2.877 0.457 - 1TET H3 28 4.258 2.666 0.014 - 1TET H4 29 4.498 2.356 0.030 - 1TET H5 30 4.475 2.526 0.061 - 1TET H6 31 4.425 2.459 -0.095 - 1TET H7 32 4.176 2.347 0.264 - 1TET H8 33 4.032 2.497 0.418 - 1TET H9 34 4.332 2.890 0.123 - 1TET H10 35 4.302 3.138 0.042 - 1TET H11 36 4.067 3.228 0.028 - 1TET H12 37 3.911 2.858 0.144 - 1TET H13 38 3.758 3.043 0.103 - 1TET H14 39 3.847 3.295 -0.020 - 1TET H15 40 3.867 3.142 0.309 - 1TET H16 41 3.737 3.235 0.225 - 1TET H17 42 3.902 3.289 0.220 - 1TET H18 43 3.823 2.680 0.391 - 1TET H19 44 3.721 2.798 0.559 - 2TET C23 45 3.744 3.156 -0.130 - 2TET O3 46 3.716 3.037 -0.133 - 2TET C24 47 3.717 3.247 -0.243 - 2TET C25 48 3.607 3.220 -0.326 - 2TET C26 49 3.567 3.305 -0.427 - 2TET C27 50 3.629 3.419 -0.452 - 2TET C28 51 3.600 3.503 -0.569 - 2TET C29 52 3.695 3.566 -0.655 - 2TET C30 53 3.643 3.643 -0.759 - 2TET C31 54 3.507 3.671 -0.777 - 2TET O4 55 3.476 3.756 -0.876 - 2TET C32 56 3.332 3.780 -0.893 - 2TET C33 57 3.417 3.618 -0.683 - 2TET C34 58 3.464 3.538 -0.579 - 2TET C35 59 3.839 3.549 -0.644 - 2TET C36 60 3.899 3.427 -0.628 - 2TET C37 61 4.037 3.415 -0.631 - 2TET C38 62 4.114 3.531 -0.645 - 2TET C39 63 4.051 3.659 -0.657 - 2TET C40 64 3.914 3.663 -0.654 - 2TET C41 65 4.140 3.774 -0.686 - 2TET N2 66 4.135 3.855 -0.561 - 2TET C42 67 4.103 3.862 -0.805 - 2TET C43 68 3.729 3.460 -0.357 - 2TET C44 69 3.778 3.372 -0.257 - 2TET H20 70 3.545 3.134 -0.306 - 2TET H21 71 3.487 3.264 -0.488 - 2TET H22 72 3.709 3.683 -0.836 - 2TET H23 73 3.282 3.811 -0.801 - 2TET H24 74 3.288 3.686 -0.925 - 2TET H25 75 3.319 3.860 -0.966 - 2TET H26 76 3.311 3.639 -0.683 - 2TET H27 77 3.399 3.498 -0.502 - 2TET H28 78 3.832 3.340 -0.627 - 2TET H29 79 4.085 3.318 -0.629 - 2TET H30 80 4.223 3.527 -0.638 - 2TET H31 81 3.871 3.761 -0.673 - 2TET H32 82 4.245 3.747 -0.698 - 2TET H33 83 4.058 3.849 -0.496 - 2TET H34 84 4.018 3.925 -0.779 - 2TET H35 85 4.061 3.800 -0.884 - 2TET H36 86 4.184 3.926 -0.840 - 2TET H37 87 3.791 3.546 -0.369 - 2TET H38 88 3.862 3.403 -0.196 - 3TET C45 89 4.244 3.942 -0.528 - 3TET O5 90 4.336 3.959 -0.609 - 3TET C46 91 4.241 4.011 -0.394 - 3TET C47 92 4.341 4.104 -0.356 - 3TET C48 93 4.349 4.154 -0.222 - 3TET C49 94 4.259 4.107 -0.127 - 3TET C50 95 4.280 4.142 0.019 - 3TET C51 96 4.267 4.052 0.128 - 3TET C52 97 4.281 4.101 0.264 - 3TET C53 98 4.308 4.232 0.287 - 3TET O6 99 4.318 4.300 0.406 - 3TET C54 100 4.339 4.227 0.528 - 3TET C55 101 4.320 4.317 0.177 - 3TET C56 102 4.308 4.277 0.048 - 3TET C57 103 4.260 3.904 0.101 - 3TET C58 104 4.353 3.839 0.018 - 3TET C59 105 4.354 3.700 0.010 - 3TET C60 106 4.261 3.624 0.084 - 3TET C61 107 4.159 3.687 0.158 - 3TET C62 108 4.161 3.826 0.170 - 3TET C63 109 4.056 3.603 0.226 - 3TET N3 110 3.921 3.656 0.189 - 3TET C64 111 4.076 3.620 0.377 - 3TET C65 112 4.160 4.017 -0.166 - 3TET C66 113 4.152 3.967 -0.295 - 3TET H39 114 4.415 4.128 -0.432 - 3TET H40 115 4.428 4.224 -0.198 - 3TET H41 116 4.273 4.025 0.342 - 3TET H42 117 4.411 4.146 0.516 - 3TET H43 118 4.246 4.178 0.562 - 3TET H44 119 4.377 4.293 0.607 - 3TET H45 120 4.336 4.424 0.187 - 3TET H46 121 4.318 4.357 -0.024 - 3TET H47 122 4.432 3.895 -0.031 - 3TET H48 123 4.436 3.652 -0.043 - 3TET H49 124 4.273 3.517 0.078 - 3TET H50 125 4.087 3.875 0.232 - 3TET H51 126 4.056 3.497 0.198 - 3TET H52 127 3.907 3.755 0.202 - 3TET H53 128 4.018 3.542 0.429 - 3TET H54 129 4.053 3.720 0.412 - 3TET H55 130 4.183 3.605 0.396 - 3TET H56 131 4.082 3.992 -0.095 - 3TET H57 132 4.075 3.895 -0.326 - 4TET C67 133 3.857 3.609 0.079 - 4TET O7 134 3.889 3.500 0.028 - 4TET C68 135 3.783 3.697 -0.008 - 4TET C69 136 3.665 3.655 -0.074 - 4TET C70 137 3.606 3.739 -0.165 - 4TET C71 138 3.655 3.865 -0.195 - 4TET C72 139 3.581 3.947 -0.292 - 4TET C73 140 3.533 4.081 -0.266 - 4TET C74 141 3.455 4.147 -0.364 - 4TET C75 142 3.435 4.086 -0.482 - 4TET O8 143 3.348 4.148 -0.566 - 4TET C76 144 3.378 4.136 -0.712 - 4TET C77 145 3.490 3.958 -0.513 - 4TET C78 146 3.559 3.890 -0.415 - 4TET C79 147 3.553 4.153 -0.136 - 4TET C80 148 3.600 4.282 -0.136 - 4TET C81 149 3.619 4.345 -0.009 - 4TET C82 150 3.604 4.279 0.111 - 4TET C83 151 3.558 4.147 0.112 - 4TET C84 152 3.530 4.087 -0.017 - 4TET C85 153 3.543 4.068 0.241 - 4TET N4 154 3.642 3.962 0.251 - 4TET C86 155 3.405 4.002 0.273 - 4TET C87 156 3.770 3.910 -0.124 - 4TET C88 157 3.826 3.825 -0.028 - 4TET H58 158 3.631 3.554 -0.059 - 4TET H59 159 3.519 3.709 -0.223 - 4TET H60 160 3.418 4.247 -0.343 - 4TET H61 161 3.482 4.122 -0.741 - 4TET H62 162 3.352 4.231 -0.758 - 4TET H63 163 3.319 4.056 -0.757 - 4TET H64 164 3.474 3.918 -0.613 - 4TET H65 165 3.607 3.796 -0.439 - 4TET H66 166 3.622 4.349 -0.219 - 4TET H67 167 3.648 4.450 -0.006 - 4TET H68 168 3.621 4.322 0.210 - 4TET H69 169 3.487 3.987 -0.014 - 4TET H70 170 3.558 4.139 0.323 - 4TET H71 171 3.662 3.913 0.165 - 4TET H72 172 3.324 4.075 0.280 - 4TET H73 173 3.410 3.940 0.363 - 4TET H74 174 3.383 3.930 0.193 - 4TET H75 175 3.815 4.007 -0.139 - 4TET H76 176 3.915 3.852 0.027 - 5CAP C89 177 3.857 3.152 0.902 - 5CAP O9 178 3.919 3.068 0.806 - 5CAP H77 179 3.782 3.099 0.962 - 5CAP H78 180 3.810 3.237 0.852 - 5CAP H79 181 3.941 3.187 0.962 - 6CAP C90 182 3.952 4.066 0.529 - 6CAP C91 183 3.803 4.027 0.564 - 6CAP C92 184 3.741 4.140 0.642 - 6CAP C93 185 3.783 3.896 0.641 - 6CAP O10 186 3.715 4.032 0.452 - 6CAP C94 187 3.738 3.953 0.344 - 6CAP O11 188 3.842 3.899 0.319 - 6CAP H80 189 4.013 3.981 0.494 - 6CAP H81 190 4.003 4.111 0.615 - 6CAP H82 191 3.949 4.140 0.450 - 6CAP H83 192 3.635 4.123 0.659 - 6CAP H84 193 3.749 4.232 0.583 - 6CAP H85 194 3.784 4.158 0.741 - 6CAP H86 195 3.823 3.815 0.580 - 6CAP H87 196 3.847 3.896 0.730 - 6CAP H88 197 3.680 3.883 0.676 - 4.33671 4.33671 4.33671 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260000.0 - 197 - 1TET C1 1 4.339 2.991 0.735 - 1TET O1 2 4.255 3.021 0.820 - 1TET C2 3 4.296 2.912 0.618 - 1TET C3 4 4.393 2.848 0.536 - 1TET C4 5 4.350 2.776 0.422 - 1TET C5 6 4.215 2.764 0.385 - 1TET C6 7 4.165 2.691 0.266 - 1TET C7 8 4.085 2.742 0.164 - 1TET C8 9 4.050 2.655 0.057 - 1TET C9 10 4.092 2.518 0.053 - 1TET O2 11 4.042 2.444 -0.048 - 1TET C10 12 4.071 2.310 -0.066 - 1TET C11 13 4.175 2.465 0.154 - 1TET C12 14 4.214 2.559 0.249 - 1TET C13 15 4.045 2.887 0.169 - 1TET C14 16 4.136 2.992 0.189 - 1TET C15 17 4.095 3.125 0.189 - 1TET C16 18 3.964 3.159 0.162 - 1TET C17 19 3.868 3.054 0.143 - 1TET C18 20 3.911 2.923 0.148 - 1TET C19 21 3.730 3.086 0.098 - 1TET N1 22 3.738 3.172 -0.023 - 1TET C20 23 3.653 3.163 0.209 - 1TET C21 24 4.124 2.826 0.473 - 1TET C22 25 4.162 2.899 0.586 - 1TET H1 26 4.500 2.849 0.547 - 1TET H2 27 4.426 2.731 0.359 - 1TET H3 28 3.992 2.693 -0.027 - 1TET H4 29 4.014 2.276 -0.154 - 1TET H5 30 4.054 2.249 0.024 - 1TET H6 31 4.176 2.302 -0.095 - 1TET H7 32 4.213 2.363 0.158 - 1TET H8 33 4.292 2.519 0.315 - 1TET H9 34 4.242 2.970 0.197 - 1TET H10 35 4.167 3.204 0.207 - 1TET H11 36 3.933 3.261 0.155 - 1TET H12 37 3.841 2.845 0.121 - 1TET H13 38 3.681 2.992 0.073 - 1TET H14 39 3.748 3.274 -0.013 - 1TET H15 40 3.708 3.250 0.244 - 1TET H16 41 3.634 3.099 0.297 - 1TET H17 42 3.552 3.191 0.178 - 1TET H18 43 4.017 2.824 0.452 - 1TET H19 44 4.085 2.942 0.649 - 2TET C23 45 3.726 3.132 -0.153 - 2TET O3 46 3.736 3.013 -0.177 - 2TET C24 47 3.687 3.232 -0.253 - 2TET C25 48 3.731 3.366 -0.237 - 2TET C26 49 3.708 3.458 -0.339 - 2TET C27 50 3.636 3.426 -0.454 - 2TET C28 51 3.613 3.526 -0.563 - 2TET C29 52 3.718 3.602 -0.618 - 2TET C30 53 3.688 3.705 -0.706 - 2TET C31 54 3.558 3.734 -0.736 - 2TET O4 55 3.542 3.841 -0.821 - 2TET C32 56 3.475 3.807 -0.945 - 2TET C33 57 3.453 3.658 -0.683 - 2TET C34 58 3.482 3.550 -0.594 - 2TET C35 59 3.869 3.579 -0.597 - 2TET C36 60 3.917 3.448 -0.616 - 2TET C37 61 4.051 3.425 -0.607 - 2TET C38 62 4.144 3.529 -0.603 - 2TET C39 63 4.095 3.660 -0.594 - 2TET C40 64 3.957 3.679 -0.581 - 2TET C41 65 4.189 3.779 -0.590 - 2TET N2 66 4.187 3.825 -0.453 - 2TET C42 67 4.152 3.897 -0.682 - 2TET C43 68 3.591 3.292 -0.472 - 2TET C44 69 3.625 3.195 -0.373 - 2TET H20 70 3.793 3.403 -0.156 - 2TET H21 71 3.736 3.562 -0.321 - 2TET H22 72 3.767 3.758 -0.759 - 2TET H23 73 3.499 3.704 -0.972 - 2TET H24 74 3.525 3.868 -1.020 - 2TET H25 75 3.369 3.833 -0.938 - 2TET H26 76 3.351 3.679 -0.714 - 2TET H27 77 3.403 3.492 -0.548 - 2TET H28 78 3.851 3.363 -0.625 - 2TET H29 79 4.089 3.324 -0.615 - 2TET H30 80 4.246 3.494 -0.602 - 2TET H31 81 3.915 3.779 -0.569 - 2TET H32 82 4.291 3.753 -0.618 - 2TET H33 83 4.117 3.779 -0.395 - 2TET H34 84 4.076 3.964 -0.642 - 2TET H35 85 4.111 3.856 -0.775 - 2TET H36 86 4.243 3.953 -0.709 - 2TET H37 87 3.536 3.265 -0.561 - 2TET H38 88 3.596 3.092 -0.391 - 3TET C45 89 4.300 3.883 -0.398 - 3TET O5 90 4.389 3.923 -0.472 - 3TET C46 91 4.303 3.926 -0.249 - 3TET C47 92 4.425 3.934 -0.180 - 3TET C48 93 4.428 3.976 -0.047 - 3TET C49 94 4.302 4.002 0.021 - 3TET C50 95 4.302 4.033 0.165 - 3TET C51 96 4.250 3.947 0.265 - 3TET C52 97 4.257 3.987 0.399 - 3TET C53 98 4.302 4.114 0.438 - 3TET O6 99 4.298 4.152 0.563 - 3TET C54 100 4.216 4.087 0.659 - 3TET C55 101 4.354 4.198 0.339 - 3TET C56 102 4.354 4.161 0.204 - 3TET C57 103 4.207 3.814 0.236 - 3TET C58 104 4.302 3.716 0.199 - 3TET C59 105 4.264 3.586 0.180 - 3TET C60 106 4.135 3.546 0.215 - 3TET C61 107 4.035 3.635 0.251 - 3TET C62 108 4.076 3.768 0.260 - 3TET C63 109 3.895 3.594 0.285 - 3TET N3 110 3.815 3.659 0.185 - 3TET C64 111 3.846 3.647 0.422 - 3TET C65 112 4.182 3.980 -0.044 - 3TET C66 113 4.180 3.948 -0.183 - 3TET H39 114 4.516 3.914 -0.236 - 3TET H40 115 4.524 3.988 0.000 - 3TET H41 116 4.224 3.911 0.471 - 3TET H42 117 4.215 4.139 0.754 - 3TET H43 118 4.249 3.983 0.669 - 3TET H44 119 4.114 4.081 0.622 - 3TET H45 120 4.393 4.294 0.370 - 3TET H46 121 4.399 4.230 0.132 - 3TET H47 122 4.405 3.748 0.186 - 3TET H48 123 4.328 3.506 0.140 - 3TET H49 124 4.112 3.441 0.203 - 3TET H50 125 3.999 3.833 0.299 - 3TET H51 126 3.885 3.485 0.295 - 3TET H52 127 3.796 3.758 0.196 - 3TET H53 128 3.844 3.755 0.438 - 3TET H54 129 3.909 3.598 0.496 - 3TET H55 130 3.744 3.609 0.420 - 3TET H56 131 4.088 4.006 0.003 - 3TET H57 132 4.084 3.936 -0.232 - 4TET C67 133 3.749 3.601 0.080 - 4TET O7 134 3.748 3.478 0.064 - 4TET C68 135 3.688 3.698 -0.014 - 4TET C69 136 3.584 3.654 -0.106 - 4TET C70 137 3.533 3.741 -0.200 - 4TET C71 138 3.576 3.874 -0.212 - 4TET C72 139 3.512 3.963 -0.315 - 4TET C73 140 3.479 4.093 -0.297 - 4TET C74 141 3.414 4.168 -0.398 - 4TET C75 142 3.372 4.111 -0.520 - 4TET O8 143 3.303 4.183 -0.614 - 4TET C76 144 3.326 4.144 -0.749 - 4TET C77 145 3.398 3.974 -0.539 - 4TET C78 146 3.474 3.908 -0.442 - 4TET C79 147 3.506 4.166 -0.176 - 4TET C80 148 3.566 4.293 -0.176 - 4TET C81 149 3.580 4.368 -0.061 - 4TET C82 150 3.523 4.316 0.057 - 4TET C83 151 3.477 4.188 0.067 - 4TET C84 152 3.468 4.110 -0.051 - 4TET C85 153 3.452 4.130 0.207 - 4TET N4 154 3.542 4.018 0.230 - 4TET C86 155 3.319 4.080 0.229 - 4TET C87 156 3.672 3.912 -0.122 - 4TET C88 157 3.732 3.828 -0.028 - 4TET H58 158 3.541 3.553 -0.097 - 4TET H59 159 3.454 3.699 -0.261 - 4TET H60 160 3.394 4.273 -0.383 - 4TET H61 161 3.311 4.225 -0.820 - 4TET H62 162 3.257 4.066 -0.782 - 4TET H63 163 3.429 4.110 -0.766 - 4TET H64 164 3.363 3.924 -0.628 - 4TET H65 165 3.505 3.806 -0.467 - 4TET H66 166 3.594 4.341 -0.270 - 4TET H67 167 3.627 4.465 -0.061 - 4TET H68 168 3.530 4.378 0.146 - 4TET H69 169 3.431 4.009 -0.038 - 4TET H70 170 3.468 4.208 0.283 - 4TET H71 171 3.523 3.938 0.168 - 4TET H72 172 3.302 4.059 0.335 - 4TET H73 173 3.306 3.989 0.170 - 4TET H74 174 3.238 4.147 0.198 - 4TET H75 175 3.708 4.014 -0.112 - 4TET H76 176 3.814 3.868 0.031 - 5CAP C89 177 4.520 3.088 0.854 - 5CAP O9 178 4.472 3.009 0.743 - 5CAP H77 179 4.611 3.039 0.887 - 5CAP H78 180 4.445 3.096 0.932 - 5CAP H79 181 4.537 3.194 0.830 - 6CAP C90 182 3.925 4.157 0.406 - 6CAP C91 183 3.853 4.211 0.290 - 6CAP C92 184 3.920 4.177 0.153 - 6CAP C93 185 3.856 4.364 0.297 - 6CAP O10 186 3.714 4.169 0.289 - 6CAP C94 187 3.674 4.046 0.260 - 6CAP O11 188 3.744 3.941 0.255 - 6CAP H80 189 4.034 4.158 0.395 - 6CAP H81 190 3.893 4.055 0.434 - 6CAP H82 191 3.905 4.222 0.492 - 6CAP H83 192 3.922 4.069 0.139 - 6CAP H84 193 4.021 4.219 0.159 - 6CAP H85 194 3.863 4.219 0.070 - 6CAP H86 195 3.957 4.397 0.273 - 6CAP H87 196 3.783 4.415 0.233 - 6CAP H88 197 3.832 4.394 0.399 - 4.35370 4.35370 4.35370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262000.0 - 197 - 1TET C1 1 4.127 2.678 0.793 - 1TET O1 2 4.013 2.655 0.838 - 1TET C2 3 4.144 2.722 0.648 - 1TET C3 4 4.271 2.741 0.593 - 1TET C4 5 4.283 2.783 0.461 - 1TET C5 6 4.172 2.808 0.379 - 1TET C6 7 4.190 2.850 0.238 - 1TET C7 8 4.130 2.958 0.175 - 1TET C8 9 4.145 2.980 0.037 - 1TET C9 10 4.209 2.890 -0.046 - 1TET O2 11 4.210 2.903 -0.182 - 1TET C10 12 4.230 2.792 -0.264 - 1TET C11 13 4.271 2.777 0.017 - 1TET C12 14 4.262 2.759 0.157 - 1TET C13 15 4.029 3.041 0.248 - 1TET C14 16 4.063 3.119 0.361 - 1TET C15 17 3.967 3.205 0.415 - 1TET C16 18 3.839 3.219 0.352 - 1TET C17 19 3.803 3.124 0.252 - 1TET C18 20 3.901 3.039 0.193 - 1TET C19 21 3.676 3.128 0.177 - 1TET N1 22 3.703 3.203 0.059 - 1TET C20 23 3.568 3.206 0.250 - 1TET C21 24 4.049 2.794 0.437 - 1TET C22 25 4.033 2.746 0.565 - 1TET H1 26 4.358 2.716 0.654 - 1TET H2 27 4.382 2.795 0.419 - 1TET H3 28 4.097 3.064 -0.013 - 1TET H4 29 4.170 2.706 -0.230 - 1TET H5 30 4.338 2.774 -0.261 - 1TET H6 31 4.198 2.806 -0.368 - 1TET H7 32 4.318 2.696 -0.038 - 1TET H8 33 4.299 2.661 0.183 - 1TET H9 34 4.160 3.116 0.409 - 1TET H10 35 3.976 3.265 0.504 - 1TET H11 36 3.758 3.278 0.396 - 1TET H12 37 3.872 2.975 0.111 - 1TET H13 38 3.651 3.024 0.158 - 1TET H14 39 3.725 3.303 0.065 - 1TET H15 40 3.583 3.314 0.257 - 1TET H16 41 3.565 3.160 0.349 - 1TET H17 42 3.476 3.184 0.196 - 1TET H18 43 3.958 2.815 0.380 - 1TET H19 44 3.932 2.724 0.600 - 2TET C23 45 3.667 3.155 -0.070 - 2TET O3 46 3.625 3.039 -0.078 - 2TET C24 47 3.663 3.244 -0.192 - 2TET C25 48 3.733 3.369 -0.199 - 2TET C26 49 3.719 3.442 -0.318 - 2TET C27 50 3.626 3.405 -0.413 - 2TET C28 51 3.590 3.486 -0.525 - 2TET C29 52 3.683 3.551 -0.610 - 2TET C30 53 3.640 3.632 -0.716 - 2TET C31 54 3.500 3.653 -0.739 - 2TET O4 55 3.445 3.724 -0.843 - 2TET C32 56 3.530 3.761 -0.949 - 2TET C33 57 3.411 3.595 -0.652 - 2TET C34 58 3.453 3.517 -0.547 - 2TET C35 59 3.831 3.527 -0.614 - 2TET C36 60 3.884 3.402 -0.606 - 2TET C37 61 4.021 3.381 -0.606 - 2TET C38 62 4.120 3.484 -0.612 - 2TET C39 63 4.068 3.616 -0.626 - 2TET C40 64 3.922 3.634 -0.627 - 2TET C41 65 4.168 3.732 -0.637 - 2TET N2 66 4.178 3.788 -0.505 - 2TET C42 67 4.129 3.839 -0.730 - 2TET C43 68 3.561 3.283 -0.404 - 2TET C44 69 3.585 3.199 -0.298 - 2TET H20 70 3.801 3.406 -0.124 - 2TET H21 71 3.776 3.531 -0.339 - 2TET H22 72 3.715 3.668 -0.785 - 2TET H23 73 3.610 3.688 -0.967 - 2TET H24 74 3.582 3.853 -0.921 - 2TET H25 75 3.461 3.775 -1.033 - 2TET H26 76 3.305 3.610 -0.666 - 2TET H27 77 3.388 3.460 -0.480 - 2TET H28 78 3.818 3.315 -0.607 - 2TET H29 79 4.051 3.276 -0.598 - 2TET H30 80 4.223 3.455 -0.609 - 2TET H31 81 3.883 3.735 -0.622 - 2TET H32 82 4.265 3.690 -0.664 - 2TET H33 83 4.093 3.813 -0.456 - 2TET H34 84 4.121 3.802 -0.832 - 2TET H35 85 4.205 3.916 -0.741 - 2TET H36 86 4.031 3.877 -0.699 - 2TET H37 87 3.497 3.253 -0.487 - 2TET H38 88 3.528 3.107 -0.292 - 3TET C45 89 4.296 3.814 -0.442 - 3TET O5 90 4.402 3.796 -0.501 - 3TET C46 91 4.298 3.877 -0.307 - 3TET C47 92 4.421 3.904 -0.250 - 3TET C48 93 4.424 3.952 -0.116 - 3TET C49 94 4.306 3.962 -0.038 - 3TET C50 95 4.313 4.009 0.102 - 3TET C51 96 4.259 3.930 0.212 - 3TET C52 97 4.264 3.982 0.344 - 3TET C53 98 4.321 4.107 0.371 - 3TET O6 99 4.317 4.148 0.498 - 3TET C54 100 4.384 4.274 0.534 - 3TET C55 101 4.375 4.181 0.266 - 3TET C56 102 4.373 4.134 0.134 - 3TET C57 103 4.208 3.790 0.193 - 3TET C58 104 4.290 3.701 0.125 - 3TET C59 105 4.247 3.567 0.113 - 3TET C60 106 4.120 3.530 0.171 - 3TET C61 107 4.046 3.616 0.244 - 3TET C62 108 4.092 3.749 0.248 - 3TET C63 109 3.902 3.588 0.297 - 3TET N3 110 3.809 3.667 0.208 - 3TET C64 111 3.880 3.628 0.434 - 3TET C65 112 4.187 3.928 -0.097 - 3TET C66 113 4.183 3.893 -0.233 - 3TET H39 114 4.513 3.890 -0.306 - 3TET H40 115 4.518 3.976 -0.066 - 3TET H41 116 4.229 3.925 0.430 - 3TET H42 117 4.483 4.277 0.490 - 3TET H43 118 4.398 4.274 0.644 - 3TET H44 119 4.323 4.357 0.498 - 3TET H45 120 4.430 4.272 0.285 - 3TET H46 121 4.412 4.199 0.057 - 3TET H47 122 4.383 3.728 0.078 - 3TET H48 123 4.303 3.492 0.058 - 3TET H49 124 4.090 3.426 0.163 - 3TET H50 125 4.032 3.821 0.302 - 3TET H51 126 3.880 3.483 0.283 - 3TET H52 127 3.815 3.769 0.209 - 3TET H53 128 3.875 3.738 0.442 - 3TET H54 129 3.964 3.600 0.498 - 3TET H55 130 3.786 3.582 0.468 - 3TET H56 131 4.102 3.922 -0.031 - 3TET H57 132 4.084 3.879 -0.273 - 4TET C67 133 3.747 3.614 0.096 - 4TET O7 134 3.730 3.492 0.093 - 4TET C68 135 3.702 3.704 -0.015 - 4TET C69 136 3.584 3.678 -0.077 - 4TET C70 137 3.537 3.754 -0.181 - 4TET C71 138 3.608 3.873 -0.213 - 4TET C72 139 3.559 3.955 -0.319 - 4TET C73 140 3.525 4.094 -0.316 - 4TET C74 141 3.468 4.155 -0.431 - 4TET C75 142 3.451 4.083 -0.549 - 4TET O8 143 3.385 4.151 -0.649 - 4TET C76 144 3.379 4.098 -0.782 - 4TET C77 145 3.483 3.948 -0.555 - 4TET C78 146 3.536 3.885 -0.445 - 4TET C79 147 3.541 4.181 -0.197 - 4TET C80 148 3.601 4.305 -0.199 - 4TET C81 149 3.632 4.380 -0.083 - 4TET C82 150 3.600 4.319 0.043 - 4TET C83 151 3.539 4.192 0.048 - 4TET C84 152 3.516 4.121 -0.070 - 4TET C85 153 3.516 4.118 0.179 - 4TET N4 154 3.615 4.013 0.192 - 4TET C86 155 3.369 4.066 0.189 - 4TET C87 156 3.735 3.894 -0.157 - 4TET C88 157 3.783 3.808 -0.062 - 4TET H58 158 3.521 3.595 -0.048 - 4TET H59 159 3.445 3.724 -0.230 - 4TET H60 160 3.436 4.259 -0.424 - 4TET H61 161 3.479 4.091 -0.825 - 4TET H62 162 3.316 4.164 -0.841 - 4TET H63 163 3.335 3.998 -0.788 - 4TET H64 164 3.481 3.898 -0.650 - 4TET H65 165 3.561 3.779 -0.451 - 4TET H66 166 3.628 4.349 -0.295 - 4TET H67 167 3.672 4.481 -0.082 - 4TET H68 168 3.612 4.378 0.134 - 4TET H69 169 3.464 4.027 -0.060 - 4TET H70 170 3.533 4.188 0.262 - 4TET H71 171 3.614 3.939 0.122 - 4TET H72 172 3.349 3.995 0.270 - 4TET H73 173 3.337 4.009 0.100 - 4TET H74 174 3.294 4.146 0.192 - 4TET H75 175 3.795 3.978 -0.190 - 4TET H76 176 3.871 3.840 -0.006 - 5CAP C89 177 4.234 2.587 0.993 - 5CAP O9 178 4.243 2.647 0.864 - 5CAP H77 179 4.173 2.496 0.989 - 5CAP H78 180 4.184 2.652 1.065 - 5CAP H79 181 4.334 2.557 1.028 - 6CAP C90 182 3.951 4.096 0.474 - 6CAP C91 183 3.882 4.193 0.376 - 6CAP C92 184 3.979 4.237 0.267 - 6CAP C93 185 3.849 4.321 0.461 - 6CAP O10 186 3.764 4.157 0.307 - 6CAP C94 187 3.741 4.041 0.242 - 6CAP O11 188 3.821 3.956 0.210 - 6CAP H80 189 4.030 4.159 0.514 - 6CAP H81 190 3.995 4.010 0.423 - 6CAP H82 191 3.878 4.062 0.549 - 6CAP H83 192 3.997 4.151 0.201 - 6CAP H84 193 4.075 4.279 0.299 - 6CAP H85 194 3.930 4.320 0.218 - 6CAP H86 195 3.937 4.371 0.502 - 6CAP H87 196 3.804 4.403 0.405 - 6CAP H88 197 3.780 4.293 0.542 - 4.33190 4.33190 4.33190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266000.0 - 197 - 1TET C1 1 3.861 3.069 0.694 - 1TET O1 2 3.793 2.962 0.700 - 1TET C2 3 3.960 3.087 0.589 - 1TET C3 4 4.027 3.207 0.567 - 1TET C4 5 4.125 3.208 0.465 - 1TET C5 6 4.154 3.094 0.386 - 1TET C6 7 4.250 3.106 0.269 - 1TET C7 8 4.227 3.051 0.142 - 1TET C8 9 4.312 3.074 0.038 - 1TET C9 10 4.439 3.133 0.056 - 1TET O2 11 4.522 3.143 -0.049 - 1TET C10 12 4.659 3.181 -0.024 - 1TET C11 13 4.462 3.184 0.187 - 1TET C12 14 4.375 3.167 0.294 - 1TET C13 15 4.106 2.986 0.102 - 1TET C14 16 4.107 2.858 0.043 - 1TET C15 17 3.992 2.791 0.003 - 1TET C16 18 3.868 2.859 0.023 - 1TET C17 19 3.864 2.987 0.077 - 1TET C18 20 3.984 3.053 0.106 - 1TET C19 21 3.732 3.055 0.097 - 1TET N1 22 3.706 3.164 -0.004 - 1TET C20 23 3.724 3.118 0.232 - 1TET C21 24 4.086 2.973 0.410 - 1TET C22 25 3.990 2.972 0.513 - 1TET H1 26 4.011 3.297 0.624 - 1TET H2 27 4.175 3.303 0.441 - 1TET H3 28 4.291 3.040 -0.063 - 1TET H4 29 4.703 3.097 0.031 - 1TET H5 30 4.674 3.271 0.037 - 1TET H6 31 4.705 3.195 -0.122 - 1TET H7 32 4.558 3.230 0.208 - 1TET H8 33 4.393 3.196 0.397 - 1TET H9 34 4.200 2.802 0.035 - 1TET H10 35 3.986 2.693 -0.045 - 1TET H11 36 3.778 2.805 -0.004 - 1TET H12 37 3.980 3.155 0.144 - 1TET H13 38 3.655 2.978 0.088 - 1TET H14 39 3.758 3.251 0.001 - 1TET H15 40 3.623 3.157 0.248 - 1TET H16 41 3.787 3.207 0.244 - 1TET H17 42 3.753 3.052 0.313 - 1TET H18 43 4.119 2.879 0.367 - 1TET H19 44 3.942 2.877 0.531 - 2TET C23 45 3.627 3.138 -0.119 - 2TET O3 46 3.579 3.028 -0.128 - 2TET C24 47 3.611 3.230 -0.227 - 2TET C25 48 3.706 3.330 -0.250 - 2TET C26 49 3.686 3.423 -0.358 - 2TET C27 50 3.576 3.415 -0.438 - 2TET C28 51 3.553 3.517 -0.548 - 2TET C29 52 3.649 3.574 -0.632 - 2TET C30 53 3.609 3.679 -0.723 - 2TET C31 54 3.485 3.727 -0.724 - 2TET O4 55 3.464 3.817 -0.826 - 2TET C32 56 3.328 3.830 -0.866 - 2TET C33 57 3.391 3.674 -0.633 - 2TET C34 58 3.426 3.571 -0.545 - 2TET C35 59 3.787 3.519 -0.647 - 2TET C36 60 3.807 3.383 -0.651 - 2TET C37 61 3.929 3.331 -0.691 - 2TET C38 62 4.039 3.417 -0.711 - 2TET C39 63 4.027 3.552 -0.692 - 2TET C40 64 3.902 3.605 -0.655 - 2TET C41 65 4.146 3.645 -0.704 - 2TET N2 66 4.174 3.691 -0.571 - 2TET C42 67 4.130 3.764 -0.790 - 2TET C43 68 3.475 3.321 -0.416 - 2TET C44 69 3.497 3.229 -0.310 - 2TET H20 70 3.799 3.329 -0.194 - 2TET H21 71 3.754 3.506 -0.371 - 2TET H22 72 3.685 3.705 -0.796 - 2TET H23 73 3.324 3.883 -0.961 - 2TET H24 74 3.266 3.882 -0.791 - 2TET H25 75 3.279 3.732 -0.872 - 2TET H26 76 3.288 3.709 -0.634 - 2TET H27 77 3.351 3.546 -0.470 - 2TET H28 78 3.725 3.316 -0.627 - 2TET H29 79 3.931 3.224 -0.709 - 2TET H30 80 4.130 3.370 -0.746 - 2TET H31 81 3.899 3.713 -0.654 - 2TET H32 82 4.230 3.585 -0.739 - 2TET H33 83 4.111 3.651 -0.500 - 2TET H34 84 4.219 3.828 -0.790 - 2TET H35 85 4.046 3.830 -0.770 - 2TET H36 86 4.112 3.726 -0.891 - 2TET H37 87 3.391 3.312 -0.483 - 2TET H38 88 3.430 3.145 -0.296 - 3TET C45 89 4.285 3.755 -0.528 - 3TET O5 90 4.381 3.783 -0.599 - 3TET C46 91 4.299 3.777 -0.381 - 3TET C47 92 4.193 3.773 -0.291 - 3TET C48 93 4.209 3.812 -0.153 - 3TET C49 94 4.333 3.848 -0.097 - 3TET C50 95 4.355 3.908 0.039 - 3TET C51 96 4.302 3.848 0.149 - 3TET C52 97 4.320 3.906 0.270 - 3TET C53 98 4.398 4.021 0.291 - 3TET O6 99 4.431 4.085 0.406 - 3TET C54 100 4.379 4.037 0.531 - 3TET C55 101 4.458 4.076 0.179 - 3TET C56 102 4.437 4.018 0.049 - 3TET C57 103 4.244 3.714 0.147 - 3TET C58 104 4.326 3.613 0.096 - 3TET C59 105 4.293 3.479 0.107 - 3TET C60 106 4.173 3.442 0.170 - 3TET C61 107 4.087 3.543 0.223 - 3TET C62 108 4.121 3.679 0.205 - 3TET C63 109 3.957 3.505 0.278 - 3TET N3 110 3.852 3.583 0.210 - 3TET C64 111 3.952 3.541 0.427 - 3TET C65 112 4.442 3.852 -0.189 - 3TET C66 113 4.427 3.815 -0.324 - 3TET H39 114 4.091 3.759 -0.324 - 3TET H40 115 4.123 3.807 -0.087 - 3TET H41 116 4.285 3.862 0.363 - 3TET H42 117 4.405 4.104 0.613 - 3TET H43 118 4.421 3.938 0.552 - 3TET H44 119 4.269 4.021 0.520 - 3TET H45 120 4.514 4.168 0.197 - 3TET H46 121 4.488 4.064 -0.037 - 3TET H47 122 4.424 3.643 0.062 - 3TET H48 123 4.361 3.402 0.074 - 3TET H49 124 4.152 3.336 0.172 - 3TET H50 125 4.058 3.762 0.236 - 3TET H51 126 3.935 3.398 0.270 - 3TET H52 127 3.858 3.683 0.232 - 3TET H53 128 4.039 3.509 0.484 - 3TET H54 129 3.857 3.498 0.461 - 3TET H55 130 3.935 3.650 0.427 - 3TET H56 131 4.539 3.889 -0.155 - 3TET H57 132 4.516 3.825 -0.387 - 4TET C67 133 3.789 3.549 0.089 - 4TET O7 134 3.775 3.426 0.061 - 4TET C68 135 3.739 3.655 -0.004 - 4TET C69 136 3.799 3.778 -0.008 - 4TET C70 137 3.760 3.872 -0.105 - 4TET C71 138 3.654 3.857 -0.189 - 4TET C72 139 3.604 3.959 -0.284 - 4TET C73 140 3.569 4.090 -0.249 - 4TET C74 141 3.517 4.176 -0.349 - 4TET C75 142 3.501 4.134 -0.483 - 4TET O8 143 3.465 4.232 -0.566 - 4TET C76 144 3.491 4.219 -0.707 - 4TET C77 145 3.550 4.009 -0.515 - 4TET C78 146 3.591 3.919 -0.417 - 4TET C79 147 3.582 4.139 -0.108 - 4TET C80 148 3.643 4.265 -0.080 - 4TET C81 149 3.650 4.315 0.052 - 4TET C82 150 3.600 4.242 0.160 - 4TET C83 151 3.540 4.120 0.134 - 4TET C84 152 3.530 4.066 0.001 - 4TET C85 153 3.493 4.041 0.252 - 4TET N4 154 3.588 3.936 0.264 - 4TET C86 155 3.356 3.981 0.232 - 4TET C87 156 3.594 3.729 -0.182 - 4TET C88 157 3.631 3.634 -0.085 - 4TET H58 158 3.883 3.799 0.058 - 4TET H59 159 3.815 3.967 -0.103 - 4TET H60 160 3.486 4.273 -0.310 - 4TET H61 161 3.431 4.296 -0.755 - 4TET H62 162 3.470 4.117 -0.743 - 4TET H63 163 3.597 4.230 -0.729 - 4TET H64 164 3.552 3.970 -0.616 - 4TET H65 165 3.629 3.822 -0.446 - 4TET H66 166 3.690 4.326 -0.157 - 4TET H67 167 3.690 4.415 0.069 - 4TET H68 168 3.624 4.271 0.262 - 4TET H69 169 3.478 3.971 -0.015 - 4TET H70 170 3.489 4.106 0.341 - 4TET H71 171 3.577 3.853 0.206 - 4TET H72 172 3.328 3.949 0.333 - 4TET H73 173 3.357 3.895 0.165 - 4TET H74 174 3.276 4.043 0.188 - 4TET H75 175 3.510 3.699 -0.243 - 4TET H76 176 3.583 3.537 -0.093 - 5CAP C89 177 3.726 3.164 0.857 - 5CAP O9 178 3.842 3.173 0.774 - 5CAP H77 179 3.717 3.250 0.923 - 5CAP H78 180 3.721 3.078 0.923 - 5CAP H79 181 3.637 3.154 0.794 - 6CAP C90 182 3.946 3.994 0.510 - 6CAP C91 183 3.806 4.038 0.529 - 6CAP C92 184 3.801 4.183 0.582 - 6CAP C93 185 3.729 3.955 0.630 - 6CAP O10 186 3.736 4.051 0.400 - 6CAP C94 187 3.706 3.939 0.329 - 6CAP O11 188 3.773 3.843 0.308 - 6CAP H80 189 3.998 4.058 0.438 - 6CAP H81 190 3.948 3.890 0.473 - 6CAP H82 191 3.997 3.992 0.606 - 6CAP H83 192 3.841 4.250 0.506 - 6CAP H84 193 3.866 4.204 0.668 - 6CAP H85 194 3.698 4.213 0.603 - 6CAP H86 195 3.730 3.848 0.607 - 6CAP H87 196 3.779 3.974 0.725 - 6CAP H88 197 3.629 3.992 0.649 - 4.33783 4.33783 4.33783 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286000.0 - 197 - 1TET C1 1 3.769 2.977 0.639 - 1TET O1 2 3.725 2.860 0.640 - 1TET C2 3 3.884 2.998 0.553 - 1TET C3 4 3.937 3.125 0.559 - 1TET C4 5 4.056 3.153 0.482 - 1TET C5 6 4.106 3.053 0.395 - 1TET C6 7 4.224 3.088 0.317 - 1TET C7 8 4.227 3.062 0.175 - 1TET C8 9 4.335 3.097 0.097 - 1TET C9 10 4.447 3.162 0.150 - 1TET O2 11 4.547 3.186 0.061 - 1TET C10 12 4.674 3.227 0.110 - 1TET C11 13 4.449 3.185 0.286 - 1TET C12 14 4.337 3.156 0.368 - 1TET C13 15 4.109 3.015 0.101 - 1TET C14 16 4.118 2.912 0.012 - 1TET C15 17 4.014 2.867 -0.063 - 1TET C16 18 3.888 2.921 -0.039 - 1TET C17 19 3.865 3.028 0.054 - 1TET C18 20 3.981 3.078 0.120 - 1TET C19 21 3.727 3.079 0.079 - 1TET N1 22 3.699 3.173 -0.032 - 1TET C20 23 3.699 3.141 0.212 - 1TET C21 24 4.050 2.921 0.388 - 1TET C22 25 3.939 2.892 0.471 - 1TET H1 26 3.891 3.202 0.620 - 1TET H2 27 4.101 3.252 0.486 - 1TET H3 28 4.330 3.094 -0.012 - 1TET H4 29 4.703 3.177 0.204 - 1TET H5 30 4.667 3.334 0.129 - 1TET H6 31 4.751 3.220 0.034 - 1TET H7 32 4.541 3.220 0.330 - 1TET H8 33 4.331 3.188 0.472 - 1TET H9 34 4.219 2.872 0.008 - 1TET H10 35 4.026 2.789 -0.139 - 1TET H11 36 3.798 2.898 -0.094 - 1TET H12 37 3.978 3.163 0.187 - 1TET H13 38 3.655 2.997 0.070 - 1TET H14 39 3.768 3.249 -0.041 - 1TET H15 40 3.759 3.231 0.224 - 1TET H16 41 3.720 3.068 0.291 - 1TET H17 42 3.594 3.170 0.217 - 1TET H18 43 4.097 2.846 0.326 - 1TET H19 44 3.895 2.792 0.471 - 2TET C23 45 3.628 3.136 -0.148 - 2TET O3 46 3.579 3.027 -0.160 - 2TET C24 47 3.621 3.228 -0.265 - 2TET C25 48 3.691 3.348 -0.267 - 2TET C26 49 3.662 3.446 -0.368 - 2TET C27 50 3.565 3.421 -0.467 - 2TET C28 51 3.540 3.520 -0.580 - 2TET C29 52 3.641 3.585 -0.657 - 2TET C30 53 3.607 3.693 -0.740 - 2TET C31 54 3.473 3.730 -0.751 - 2TET O4 55 3.433 3.827 -0.840 - 2TET C32 56 3.535 3.890 -0.929 - 2TET C33 57 3.373 3.657 -0.685 - 2TET C34 58 3.406 3.557 -0.595 - 2TET C35 59 3.786 3.541 -0.662 - 2TET C36 60 3.818 3.403 -0.642 - 2TET C37 61 3.950 3.355 -0.648 - 2TET C38 62 4.056 3.441 -0.680 - 2TET C39 63 4.028 3.580 -0.691 - 2TET C40 64 3.893 3.623 -0.686 - 2TET C41 65 4.148 3.675 -0.689 - 2TET N2 66 4.174 3.728 -0.554 - 2TET C42 67 4.133 3.778 -0.788 - 2TET C43 68 3.484 3.307 -0.459 - 2TET C44 69 3.516 3.213 -0.360 - 2TET H20 70 3.765 3.374 -0.192 - 2TET H21 71 3.708 3.545 -0.372 - 2TET H22 72 3.684 3.740 -0.801 - 2TET H23 73 3.609 3.951 -0.876 - 2TET H24 74 3.488 3.963 -0.996 - 2TET H25 75 3.587 3.818 -0.993 - 2TET H26 76 3.272 3.692 -0.704 - 2TET H27 77 3.326 3.508 -0.540 - 2TET H28 78 3.736 3.332 -0.630 - 2TET H29 79 3.982 3.252 -0.635 - 2TET H30 80 4.154 3.395 -0.678 - 2TET H31 81 3.881 3.730 -0.699 - 2TET H32 82 4.232 3.616 -0.728 - 2TET H33 83 4.090 3.763 -0.508 - 2TET H34 84 4.057 3.849 -0.754 - 2TET H35 85 4.096 3.728 -0.877 - 2TET H36 86 4.223 3.833 -0.814 - 2TET H37 87 3.396 3.292 -0.521 - 2TET H38 88 3.453 3.126 -0.341 - 3TET C45 89 4.298 3.719 -0.495 - 3TET O5 90 4.395 3.683 -0.564 - 3TET C46 91 4.315 3.755 -0.355 - 3TET C47 92 4.212 3.769 -0.261 - 3TET C48 93 4.230 3.814 -0.137 - 3TET C49 94 4.352 3.862 -0.099 - 3TET C50 95 4.375 3.910 0.037 - 3TET C51 96 4.327 3.848 0.153 - 3TET C52 97 4.338 3.912 0.273 - 3TET C53 98 4.410 4.028 0.289 - 3TET O6 99 4.403 4.083 0.412 - 3TET C54 100 4.514 4.167 0.448 - 3TET C55 101 4.471 4.090 0.174 - 3TET C56 102 4.448 4.033 0.048 - 3TET C57 103 4.275 3.714 0.158 - 3TET C58 104 4.347 3.608 0.100 - 3TET C59 105 4.296 3.475 0.107 - 3TET C60 106 4.173 3.447 0.162 - 3TET C61 107 4.101 3.550 0.215 - 3TET C62 108 4.149 3.684 0.215 - 3TET C63 109 3.962 3.523 0.272 - 3TET N3 110 3.870 3.599 0.199 - 3TET C64 111 3.953 3.565 0.418 - 3TET C65 112 4.459 3.848 -0.189 - 3TET C66 113 4.446 3.799 -0.312 - 3TET H39 114 4.107 3.748 -0.275 - 3TET H40 115 4.146 3.808 -0.068 - 3TET H41 116 4.295 3.875 0.365 - 3TET H42 117 4.609 4.114 0.459 - 3TET H43 118 4.490 4.206 0.548 - 3TET H44 119 4.523 4.254 0.383 - 3TET H45 120 4.512 4.191 0.176 - 3TET H46 121 4.473 4.086 -0.043 - 3TET H47 122 4.442 3.632 0.054 - 3TET H48 123 4.344 3.396 0.049 - 3TET H49 124 4.137 3.345 0.168 - 3TET H50 125 4.083 3.763 0.250 - 3TET H51 126 3.945 3.415 0.272 - 3TET H52 127 3.866 3.701 0.209 - 3TET H53 128 3.851 3.555 0.454 - 3TET H54 129 3.983 3.669 0.425 - 3TET H55 130 4.016 3.496 0.476 - 3TET H56 131 4.555 3.887 -0.157 - 3TET H57 132 4.532 3.788 -0.376 - 4TET C67 133 3.802 3.552 0.094 - 4TET O7 134 3.795 3.432 0.061 - 4TET C68 135 3.737 3.647 0.005 - 4TET C69 136 3.776 3.784 -0.006 - 4TET C70 137 3.709 3.871 -0.090 - 4TET C71 138 3.597 3.825 -0.165 - 4TET C72 139 3.524 3.916 -0.252 - 4TET C73 140 3.478 4.040 -0.205 - 4TET C74 141 3.415 4.126 -0.296 - 4TET C75 142 3.403 4.091 -0.431 - 4TET O8 143 3.350 4.192 -0.510 - 4TET C76 144 3.388 4.190 -0.644 - 4TET C77 145 3.441 3.962 -0.469 - 4TET C78 146 3.490 3.874 -0.379 - 4TET C79 147 3.510 4.093 -0.066 - 4TET C80 148 3.541 4.231 -0.041 - 4TET C81 149 3.563 4.275 0.087 - 4TET C82 150 3.555 4.189 0.197 - 4TET C83 151 3.520 4.062 0.174 - 4TET C84 152 3.490 4.011 0.045 - 4TET C85 153 3.517 3.973 0.296 - 4TET N4 154 3.641 3.899 0.283 - 4TET C86 155 3.403 3.873 0.293 - 4TET C87 156 3.560 3.689 -0.150 - 4TET C88 157 3.624 3.602 -0.068 - 4TET H58 158 3.861 3.826 0.047 - 4TET H59 159 3.747 3.972 -0.091 - 4TET H60 160 3.382 4.224 -0.261 - 4TET H61 161 3.498 4.190 -0.645 - 4TET H62 162 3.354 4.280 -0.695 - 4TET H63 163 3.359 4.099 -0.698 - 4TET H64 164 3.432 3.930 -0.572 - 4TET H65 165 3.530 3.777 -0.404 - 4TET H66 166 3.546 4.296 -0.128 - 4TET H67 167 3.580 4.381 0.101 - 4TET H68 168 3.570 4.217 0.301 - 4TET H69 169 3.456 3.909 0.029 - 4TET H70 170 3.509 4.026 0.391 - 4TET H71 171 3.647 3.833 0.206 - 4TET H72 172 3.313 3.909 0.244 - 4TET H73 173 3.379 3.839 0.394 - 4TET H74 174 3.428 3.785 0.232 - 4TET H75 175 3.476 3.654 -0.209 - 4TET H76 176 3.578 3.503 -0.061 - 5CAP C89 177 3.592 3.044 0.783 - 5CAP O9 178 3.712 3.081 0.712 - 5CAP H77 179 3.537 3.133 0.814 - 5CAP H78 180 3.621 2.994 0.876 - 5CAP H79 181 3.521 2.982 0.729 - 6CAP C90 182 3.928 4.180 0.396 - 6CAP C91 183 3.880 4.075 0.499 - 6CAP C92 184 3.844 4.146 0.628 - 6CAP C93 185 3.995 3.979 0.532 - 6CAP O10 186 3.759 4.011 0.456 - 6CAP C94 187 3.757 3.940 0.343 - 6CAP O11 188 3.850 3.881 0.296 - 6CAP H80 189 3.846 4.252 0.382 - 6CAP H81 190 3.953 4.131 0.300 - 6CAP H82 191 4.017 4.236 0.425 - 6CAP H83 192 3.928 4.208 0.662 - 6CAP H84 193 3.816 4.078 0.710 - 6CAP H85 194 3.765 4.216 0.604 - 6CAP H86 195 3.958 3.896 0.592 - 6CAP H87 196 4.040 3.936 0.442 - 6CAP H88 197 4.076 4.030 0.585 - 4.34542 4.34542 4.34542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294000.0 - 197 - 1TET C1 1 3.933 2.837 0.723 - 1TET O1 2 3.831 2.810 0.779 - 1TET C2 3 3.949 2.776 0.591 - 1TET C3 4 4.067 2.806 0.514 - 1TET C4 5 4.081 2.750 0.388 - 1TET C5 6 3.985 2.661 0.328 - 1TET C6 7 4.016 2.597 0.199 - 1TET C7 8 4.088 2.657 0.096 - 1TET C8 9 4.117 2.576 -0.013 - 1TET C9 10 4.085 2.444 -0.023 - 1TET O2 11 4.133 2.382 -0.132 - 1TET C10 12 4.125 2.241 -0.140 - 1TET C11 13 4.009 2.385 0.077 - 1TET C12 14 3.975 2.463 0.188 - 1TET C13 15 4.120 2.803 0.089 - 1TET C14 16 4.253 2.841 0.066 - 1TET C15 17 4.286 2.979 0.066 - 1TET C16 18 4.189 3.078 0.089 - 1TET C17 19 4.054 3.037 0.108 - 1TET C18 20 4.020 2.899 0.101 - 1TET C19 21 3.936 3.131 0.137 - 1TET N1 22 3.896 3.199 0.014 - 1TET C20 23 3.984 3.217 0.251 - 1TET C21 24 3.871 2.642 0.403 - 1TET C22 25 3.853 2.690 0.535 - 1TET H1 26 4.137 2.884 0.545 - 1TET H2 27 4.168 2.779 0.331 - 1TET H3 28 4.160 2.625 -0.099 - 1TET H4 29 4.176 2.208 -0.230 - 1TET H5 30 4.020 2.215 -0.153 - 1TET H6 31 4.179 2.193 -0.057 - 1TET H7 32 3.983 2.280 0.075 - 1TET H8 33 3.929 2.416 0.275 - 1TET H9 34 4.330 2.766 0.048 - 1TET H10 35 4.388 3.003 0.039 - 1TET H11 36 4.228 3.179 0.082 - 1TET H12 37 3.916 2.873 0.090 - 1TET H13 38 3.851 3.071 0.172 - 1TET H14 39 3.919 3.298 0.003 - 1TET H15 40 3.910 3.293 0.277 - 1TET H16 41 4.083 3.259 0.232 - 1TET H17 42 4.005 3.159 0.340 - 1TET H18 43 3.797 2.575 0.363 - 1TET H19 44 3.763 2.663 0.588 - 2TET C23 45 3.800 3.156 -0.079 - 2TET O3 46 3.745 3.047 -0.062 - 2TET C24 47 3.778 3.237 -0.197 - 2TET C25 48 3.841 3.359 -0.218 - 2TET C26 49 3.811 3.441 -0.330 - 2TET C27 50 3.709 3.408 -0.421 - 2TET C28 51 3.663 3.492 -0.532 - 2TET C29 52 3.748 3.563 -0.621 - 2TET C30 53 3.690 3.654 -0.709 - 2TET C31 54 3.550 3.668 -0.721 - 2TET O4 55 3.491 3.742 -0.824 - 2TET C32 56 3.571 3.842 -0.890 - 2TET C33 57 3.474 3.595 -0.636 - 2TET C34 58 3.527 3.506 -0.540 - 2TET C35 59 3.893 3.542 -0.622 - 2TET C36 60 3.950 3.419 -0.616 - 2TET C37 61 4.086 3.400 -0.630 - 2TET C38 62 4.169 3.512 -0.633 - 2TET C39 63 4.121 3.640 -0.628 - 2TET C40 64 3.977 3.659 -0.620 - 2TET C41 65 4.211 3.759 -0.639 - 2TET N2 66 4.217 3.832 -0.516 - 2TET C42 67 4.163 3.868 -0.736 - 2TET C43 68 3.643 3.283 -0.395 - 2TET C44 69 3.674 3.205 -0.285 - 2TET H20 70 3.923 3.392 -0.155 - 2TET H21 71 3.857 3.537 -0.346 - 2TET H22 72 3.760 3.708 -0.773 - 2TET H23 73 3.645 3.890 -0.825 - 2TET H24 74 3.509 3.924 -0.926 - 2TET H25 75 3.626 3.792 -0.971 - 2TET H26 76 3.367 3.600 -0.651 - 2TET H27 77 3.459 3.455 -0.473 - 2TET H28 78 3.881 3.334 -0.608 - 2TET H29 79 4.126 3.299 -0.624 - 2TET H30 80 4.272 3.482 -0.653 - 2TET H31 81 3.931 3.758 -0.610 - 2TET H32 82 4.306 3.716 -0.670 - 2TET H33 83 4.139 3.818 -0.451 - 2TET H34 84 4.175 3.835 -0.839 - 2TET H35 85 4.222 3.960 -0.736 - 2TET H36 86 4.058 3.892 -0.720 - 2TET H37 87 3.569 3.245 -0.465 - 2TET H38 88 3.606 3.122 -0.273 - 3TET C45 89 4.333 3.865 -0.456 - 3TET O5 90 4.436 3.861 -0.521 - 3TET C46 91 4.330 3.927 -0.319 - 3TET C47 92 4.438 4.003 -0.269 - 3TET C48 93 4.430 4.071 -0.150 - 3TET C49 94 4.313 4.068 -0.074 - 3TET C50 95 4.313 4.156 0.045 - 3TET C51 96 4.276 4.101 0.173 - 3TET C52 97 4.254 4.193 0.276 - 3TET C53 98 4.275 4.334 0.262 - 3TET O6 99 4.246 4.413 0.367 - 3TET C54 100 4.306 4.549 0.365 - 3TET C55 101 4.326 4.375 0.140 - 3TET C56 102 4.349 4.292 0.035 - 3TET C57 103 4.264 3.956 0.202 - 3TET C58 104 4.382 3.877 0.193 - 3TET C59 105 4.380 3.739 0.223 - 3TET C60 106 4.259 3.682 0.264 - 3TET C61 107 4.143 3.758 0.268 - 3TET C62 108 4.145 3.894 0.233 - 3TET C63 109 4.016 3.683 0.299 - 3TET N3 110 3.914 3.731 0.210 - 3TET C64 111 3.969 3.719 0.438 - 3TET C65 112 4.204 3.986 -0.120 - 3TET C66 113 4.215 3.920 -0.237 - 3TET H39 114 4.530 3.998 -0.325 - 3TET H40 115 4.521 4.124 -0.121 - 3TET H41 116 4.203 4.175 0.371 - 3TET H42 117 4.285 4.603 0.458 - 3TET H43 118 4.263 4.608 0.284 - 3TET H44 119 4.414 4.537 0.356 - 3TET H45 120 4.339 4.481 0.119 - 3TET H46 121 4.374 4.334 -0.062 - 3TET H47 122 4.478 3.927 0.180 - 3TET H48 123 4.474 3.687 0.223 - 3TET H49 124 4.264 3.576 0.288 - 3TET H50 125 4.053 3.952 0.225 - 3TET H51 126 4.026 3.577 0.280 - 3TET H52 127 3.877 3.823 0.235 - 3TET H53 128 4.047 3.699 0.512 - 3TET H54 129 3.883 3.658 0.463 - 3TET H55 130 3.945 3.826 0.442 - 3TET H56 131 4.112 3.982 -0.063 - 3TET H57 132 4.126 3.866 -0.269 - 4TET C67 133 3.877 3.666 0.092 - 4TET O7 134 3.902 3.549 0.077 - 4TET C68 135 3.785 3.736 -0.002 - 4TET C69 136 3.691 3.660 -0.074 - 4TET C70 137 3.599 3.718 -0.155 - 4TET C71 138 3.596 3.857 -0.183 - 4TET C72 139 3.489 3.925 -0.263 - 4TET C73 140 3.434 4.052 -0.235 - 4TET C74 141 3.342 4.106 -0.330 - 4TET C75 142 3.315 4.037 -0.449 - 4TET O8 143 3.226 4.101 -0.527 - 4TET C76 144 3.173 4.030 -0.644 - 4TET C77 145 3.370 3.917 -0.470 - 4TET C78 146 3.468 3.861 -0.386 - 4TET C79 147 3.451 4.123 -0.115 - 4TET C80 148 3.478 4.260 -0.115 - 4TET C81 149 3.487 4.339 0.001 - 4TET C82 150 3.475 4.275 0.122 - 4TET C83 151 3.449 4.135 0.134 - 4TET C84 152 3.431 4.066 0.011 - 4TET C85 153 3.451 4.062 0.268 - 4TET N4 154 3.575 3.990 0.274 - 4TET C86 155 3.341 3.947 0.275 - 4TET C87 156 3.698 3.927 -0.110 - 4TET C88 157 3.788 3.871 -0.020 - 4TET H58 158 3.684 3.552 -0.070 - 4TET H59 159 3.527 3.652 -0.202 - 4TET H60 160 3.300 4.204 -0.305 - 4TET H61 161 3.139 4.102 -0.718 - 4TET H62 162 3.094 3.962 -0.612 - 4TET H63 163 3.250 3.966 -0.686 - 4TET H64 164 3.349 3.852 -0.554 - 4TET H65 165 3.516 3.771 -0.422 - 4TET H66 166 3.484 4.313 -0.210 - 4TET H67 167 3.502 4.446 -0.007 - 4TET H68 168 3.484 4.344 0.206 - 4TET H69 169 3.417 3.960 0.019 - 4TET H70 170 3.428 4.129 0.352 - 4TET H71 171 3.604 3.931 0.196 - 4TET H72 172 3.345 3.913 0.380 - 4TET H73 173 3.368 3.858 0.217 - 4TET H74 174 3.239 3.974 0.247 - 4TET H75 175 3.699 4.035 -0.128 - 4TET H76 176 3.847 3.940 0.039 - 5CAP C89 177 4.003 2.983 0.892 - 5CAP O9 178 4.036 2.906 0.777 - 5CAP H77 179 4.086 3.051 0.914 - 5CAP H78 180 3.981 2.919 0.977 - 5CAP H79 181 3.925 3.056 0.868 - 6CAP C90 182 3.916 4.123 0.512 - 6CAP C91 183 3.805 4.213 0.442 - 6CAP C92 184 3.875 4.281 0.316 - 6CAP C93 185 3.779 4.336 0.541 - 6CAP O10 186 3.682 4.136 0.415 - 6CAP C94 187 3.690 4.039 0.327 - 6CAP O11 188 3.786 3.968 0.306 - 6CAP H80 189 3.964 4.052 0.445 - 6CAP H81 190 3.860 4.071 0.592 - 6CAP H82 191 3.994 4.177 0.567 - 6CAP H83 192 3.809 4.355 0.273 - 6CAP H84 193 3.902 4.206 0.241 - 6CAP H85 194 3.969 4.328 0.348 - 6CAP H86 195 3.864 4.404 0.548 - 6CAP H87 196 3.693 4.391 0.502 - 6CAP H88 197 3.761 4.305 0.644 - 4.32725 4.32725 4.32725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 32000.0 - 197 - 1TET C1 1 3.641 2.925 0.569 - 1TET O1 2 3.546 2.845 0.573 - 1TET C2 3 3.768 2.879 0.506 - 1TET C3 4 3.784 2.756 0.435 - 1TET C4 5 3.911 2.717 0.380 - 1TET C5 6 4.016 2.799 0.383 - 1TET C6 7 4.145 2.744 0.335 - 1TET C7 8 4.213 2.809 0.231 - 1TET C8 9 4.333 2.753 0.186 - 1TET C9 10 4.385 2.638 0.246 - 1TET O2 11 4.504 2.598 0.193 - 1TET C10 12 4.577 2.496 0.253 - 1TET C11 13 4.317 2.579 0.355 - 1TET C12 14 4.202 2.631 0.393 - 1TET C13 15 4.166 2.933 0.162 - 1TET C14 16 4.249 3.034 0.124 - 1TET C15 17 4.216 3.157 0.067 - 1TET C16 18 4.089 3.185 0.042 - 1TET C17 19 3.991 3.085 0.072 - 1TET C18 20 4.029 2.959 0.126 - 1TET C19 21 3.843 3.107 0.050 - 1TET N1 22 3.816 3.209 -0.050 - 1TET C20 23 3.773 3.146 0.176 - 1TET C21 24 4.001 2.930 0.442 - 1TET C22 25 3.883 2.965 0.508 - 1TET H1 26 3.703 2.685 0.445 - 1TET H2 27 3.914 2.615 0.342 - 1TET H3 28 4.380 2.794 0.096 - 1TET H4 29 4.523 2.401 0.243 - 1TET H5 30 4.589 2.514 0.360 - 1TET H6 31 4.672 2.479 0.199 - 1TET H7 32 4.367 2.498 0.408 - 1TET H8 33 4.155 2.589 0.482 - 1TET H9 34 4.355 3.019 0.146 - 1TET H10 35 4.296 3.230 0.047 - 1TET H11 36 4.057 3.279 -0.001 - 1TET H12 37 3.949 2.887 0.139 - 1TET H13 38 3.808 3.012 0.010 - 1TET H14 39 3.847 3.304 -0.033 - 1TET H15 40 3.777 3.073 0.256 - 1TET H16 41 3.667 3.155 0.150 - 1TET H17 42 3.820 3.240 0.211 - 1TET H18 43 4.087 2.994 0.433 - 1TET H19 44 3.886 3.058 0.565 - 2TET C23 45 3.779 3.172 -0.179 - 2TET O3 46 3.770 3.052 -0.204 - 2TET C24 47 3.741 3.272 -0.277 - 2TET C25 48 3.768 3.415 -0.276 - 2TET C26 49 3.718 3.496 -0.371 - 2TET C27 50 3.639 3.451 -0.471 - 2TET C28 51 3.585 3.542 -0.573 - 2TET C29 52 3.663 3.607 -0.674 - 2TET C30 53 3.595 3.689 -0.763 - 2TET C31 54 3.456 3.697 -0.774 - 2TET O4 55 3.403 3.771 -0.870 - 2TET C32 56 3.448 3.747 -1.004 - 2TET C33 57 3.387 3.636 -0.669 - 2TET C34 58 3.451 3.560 -0.571 - 2TET C35 59 3.809 3.597 -0.679 - 2TET C36 60 3.869 3.473 -0.681 - 2TET C37 61 4.007 3.463 -0.701 - 2TET C38 62 4.087 3.577 -0.691 - 2TET C39 63 4.026 3.706 -0.688 - 2TET C40 64 3.890 3.712 -0.680 - 2TET C41 65 4.116 3.824 -0.685 - 2TET N2 66 4.136 3.869 -0.551 - 2TET C42 67 4.066 3.930 -0.778 - 2TET C43 68 3.609 3.316 -0.472 - 2TET C44 69 3.657 3.225 -0.381 - 2TET H20 70 3.834 3.460 -0.202 - 2TET H21 71 3.753 3.599 -0.366 - 2TET H22 72 3.654 3.751 -0.829 - 2TET H23 73 3.555 3.767 -1.019 - 2TET H24 74 3.392 3.814 -1.071 - 2TET H25 75 3.436 3.643 -1.035 - 2TET H26 76 3.281 3.663 -0.668 - 2TET H27 77 3.402 3.516 -0.485 - 2TET H28 78 3.803 3.386 -0.688 - 2TET H29 79 4.056 3.367 -0.718 - 2TET H30 80 4.194 3.585 -0.703 - 2TET H31 81 3.840 3.808 -0.675 - 2TET H32 82 4.210 3.788 -0.727 - 2TET H33 83 4.083 3.820 -0.479 - 2TET H34 84 4.125 4.021 -0.761 - 2TET H35 85 3.960 3.953 -0.762 - 2TET H36 86 4.080 3.908 -0.885 - 2TET H37 87 3.529 3.288 -0.540 - 2TET H38 88 3.635 3.118 -0.387 - 3TET C45 89 4.262 3.913 -0.505 - 3TET O5 90 4.348 3.927 -0.592 - 3TET C46 91 4.293 3.935 -0.362 - 3TET C47 92 4.191 3.922 -0.263 - 3TET C48 93 4.224 3.955 -0.131 - 3TET C49 94 4.356 3.995 -0.091 - 3TET C50 95 4.386 4.022 0.050 - 3TET C51 96 4.353 3.944 0.158 - 3TET C52 97 4.367 3.996 0.291 - 3TET C53 98 4.414 4.122 0.317 - 3TET O6 99 4.420 4.165 0.451 - 3TET C54 100 4.445 4.304 0.476 - 3TET C55 101 4.446 4.198 0.205 - 3TET C56 102 4.434 4.155 0.075 - 3TET C57 103 4.317 3.799 0.142 - 3TET C58 104 4.383 3.710 0.051 - 3TET C59 105 4.322 3.586 0.016 - 3TET C60 106 4.219 3.537 0.091 - 3TET C61 107 4.164 3.617 0.187 - 3TET C62 108 4.207 3.748 0.207 - 3TET C63 109 4.043 3.568 0.257 - 3TET N3 110 3.931 3.644 0.199 - 3TET C64 111 4.044 3.590 0.410 - 3TET C65 112 4.449 4.019 -0.193 - 3TET C66 113 4.415 3.988 -0.323 - 3TET H39 114 4.089 3.890 -0.278 - 3TET H40 115 4.148 3.942 -0.054 - 3TET H41 116 4.350 3.929 0.375 - 3TET H42 117 4.421 4.318 0.582 - 3TET H43 118 4.368 4.363 0.424 - 3TET H44 119 4.548 4.332 0.452 - 3TET H45 120 4.489 4.297 0.224 - 3TET H46 121 4.455 4.219 -0.011 - 3TET H47 122 4.472 3.738 -0.002 - 3TET H48 123 4.370 3.518 -0.053 - 3TET H49 124 4.172 3.443 0.065 - 3TET H50 125 4.143 3.810 0.270 - 3TET H51 126 4.034 3.459 0.246 - 3TET H52 127 3.911 3.741 0.225 - 3TET H53 128 3.947 3.564 0.453 - 3TET H54 129 4.059 3.696 0.438 - 3TET H55 130 4.112 3.527 0.466 - 3TET H56 131 4.549 4.060 -0.178 - 3TET H57 132 4.490 4.002 -0.401 - 4TET C67 133 3.849 3.596 0.097 - 4TET O7 134 3.865 3.481 0.061 - 4TET C68 135 3.762 3.685 0.023 - 4TET C69 136 3.649 3.634 -0.042 - 4TET C70 137 3.570 3.721 -0.115 - 4TET C71 138 3.598 3.860 -0.124 - 4TET C72 139 3.513 3.943 -0.208 - 4TET C73 140 3.451 4.060 -0.173 - 4TET C74 141 3.365 4.122 -0.264 - 4TET C75 142 3.331 4.078 -0.388 - 4TET O8 143 3.245 4.159 -0.457 - 4TET C76 144 3.179 4.095 -0.569 - 4TET C77 145 3.390 3.955 -0.423 - 4TET C78 146 3.480 3.899 -0.336 - 4TET C79 147 3.476 4.121 -0.036 - 4TET C80 148 3.507 4.255 -0.016 - 4TET C81 149 3.525 4.313 0.107 - 4TET C82 150 3.526 4.232 0.221 - 4TET C83 151 3.498 4.094 0.211 - 4TET C84 152 3.460 4.045 0.081 - 4TET C85 153 3.515 4.007 0.331 - 4TET N4 154 3.629 3.923 0.308 - 4TET C86 155 3.404 3.910 0.345 - 4TET C87 156 3.705 3.908 -0.050 - 4TET C88 157 3.786 3.821 0.022 - 4TET H58 158 3.626 3.528 -0.039 - 4TET H59 159 3.493 3.678 -0.176 - 4TET H60 160 3.319 4.216 -0.231 - 4TET H61 161 3.096 4.156 -0.605 - 4TET H62 162 3.134 4.001 -0.535 - 4TET H63 163 3.260 4.081 -0.640 - 4TET H64 164 3.364 3.905 -0.516 - 4TET H65 165 3.524 3.807 -0.375 - 4TET H66 166 3.535 4.315 -0.103 - 4TET H67 167 3.552 4.418 0.106 - 4TET H68 168 3.555 4.271 0.319 - 4TET H69 169 3.421 3.945 0.073 - 4TET H70 170 3.519 4.069 0.421 - 4TET H71 171 3.624 3.822 0.322 - 4TET H72 172 3.398 3.835 0.266 - 4TET H73 173 3.308 3.965 0.345 - 4TET H74 174 3.410 3.844 0.432 - 4TET H75 175 3.734 4.012 -0.051 - 4TET H76 176 3.870 3.872 0.068 - 5CAP C89 177 3.530 3.096 0.693 - 5CAP O9 178 3.642 3.047 0.626 - 5CAP H77 179 3.497 3.023 0.768 - 5CAP H78 180 3.446 3.096 0.624 - 5CAP H79 181 3.540 3.197 0.736 - 6CAP C90 182 4.005 4.136 0.257 - 6CAP C91 183 3.923 4.141 0.388 - 6CAP C92 184 3.909 4.288 0.428 - 6CAP C93 185 3.991 4.081 0.507 - 6CAP O10 186 3.789 4.100 0.360 - 6CAP C94 187 3.758 3.966 0.328 - 6CAP O11 188 3.830 3.869 0.338 - 6CAP H80 189 4.003 4.035 0.213 - 6CAP H81 190 4.106 4.165 0.283 - 6CAP H82 191 3.964 4.199 0.177 - 6CAP H83 192 3.852 4.343 0.353 - 6CAP H84 193 4.005 4.339 0.424 - 6CAP H85 194 3.852 4.295 0.522 - 6CAP H86 195 4.026 3.978 0.494 - 6CAP H87 196 4.079 4.140 0.534 - 6CAP H88 197 3.923 4.075 0.592 - 4.34933 4.34933 4.34933 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 70000.0 - 197 - 1TET C1 1 4.437 3.016 0.645 - 1TET O1 2 4.555 3.002 0.654 - 1TET C2 3 4.365 2.930 0.549 - 1TET C3 4 4.234 2.965 0.507 - 1TET C4 5 4.165 2.881 0.424 - 1TET C5 6 4.219 2.767 0.372 - 1TET C6 7 4.141 2.673 0.297 - 1TET C7 8 4.056 2.711 0.189 - 1TET C8 9 3.966 2.612 0.139 - 1TET C9 10 3.970 2.479 0.173 - 1TET O2 11 3.901 2.373 0.116 - 1TET C10 12 3.836 2.393 -0.009 - 1TET C11 13 4.066 2.443 0.270 - 1TET C12 14 4.148 2.534 0.335 - 1TET C13 15 4.048 2.850 0.135 - 1TET C14 16 4.167 2.916 0.105 - 1TET C15 17 4.165 3.045 0.054 - 1TET C16 18 4.044 3.113 0.044 - 1TET C17 19 3.920 3.055 0.073 - 1TET C18 20 3.926 2.921 0.120 - 1TET C19 21 3.792 3.134 0.073 - 1TET N1 22 3.771 3.222 -0.042 - 1TET C20 23 3.783 3.210 0.207 - 1TET C21 24 4.350 2.730 0.407 - 1TET C22 25 4.423 2.817 0.488 - 1TET H1 26 4.188 3.055 0.546 - 1TET H2 27 4.061 2.900 0.403 - 1TET H3 28 3.898 2.642 0.061 - 1TET H4 29 3.884 2.449 -0.090 - 1TET H5 30 3.737 2.433 0.017 - 1TET H6 31 3.803 2.299 -0.054 - 1TET H7 32 4.080 2.338 0.295 - 1TET H8 33 4.224 2.496 0.402 - 1TET H9 34 4.258 2.856 0.111 - 1TET H10 35 4.250 3.101 0.019 - 1TET H11 36 4.048 3.218 0.016 - 1TET H12 37 3.834 2.864 0.133 - 1TET H13 38 3.707 3.066 0.070 - 1TET H14 39 3.797 3.320 -0.034 - 1TET H15 40 3.871 3.270 0.230 - 1TET H16 41 3.773 3.133 0.284 - 1TET H17 42 3.692 3.271 0.205 - 1TET H18 43 4.398 2.646 0.357 - 1TET H19 44 4.522 2.788 0.521 - 2TET C23 45 3.716 3.181 -0.163 - 2TET O3 46 3.682 3.066 -0.176 - 2TET C24 47 3.685 3.278 -0.283 - 2TET C25 48 3.721 3.411 -0.270 - 2TET C26 49 3.701 3.493 -0.381 - 2TET C27 50 3.645 3.450 -0.501 - 2TET C28 51 3.630 3.543 -0.612 - 2TET C29 52 3.741 3.604 -0.685 - 2TET C30 53 3.710 3.687 -0.795 - 2TET C31 54 3.580 3.711 -0.839 - 2TET O4 55 3.540 3.794 -0.943 - 2TET C32 56 3.627 3.831 -1.052 - 2TET C33 57 3.478 3.644 -0.764 - 2TET C34 58 3.506 3.565 -0.650 - 2TET C35 59 3.883 3.590 -0.654 - 2TET C36 60 3.934 3.464 -0.627 - 2TET C37 61 4.067 3.447 -0.587 - 2TET C38 62 4.145 3.557 -0.579 - 2TET C39 63 4.095 3.691 -0.603 - 2TET C40 64 3.967 3.704 -0.636 - 2TET C41 65 4.192 3.813 -0.586 - 2TET N2 66 4.206 3.855 -0.446 - 2TET C42 67 4.158 3.938 -0.672 - 2TET C43 68 3.597 3.315 -0.505 - 2TET C44 69 3.618 3.232 -0.398 - 2TET H20 70 3.763 3.452 -0.178 - 2TET H21 71 3.743 3.593 -0.376 - 2TET H22 72 3.783 3.744 -0.852 - 2TET H23 73 3.676 3.745 -1.097 - 2TET H24 74 3.703 3.901 -1.019 - 2TET H25 75 3.563 3.879 -1.127 - 2TET H26 76 3.376 3.662 -0.797 - 2TET H27 77 3.421 3.521 -0.598 - 2TET H28 78 3.868 3.378 -0.638 - 2TET H29 79 4.116 3.353 -0.565 - 2TET H30 80 4.249 3.541 -0.554 - 2TET H31 81 3.921 3.801 -0.645 - 2TET H32 82 4.283 3.770 -0.629 - 2TET H33 83 4.134 3.814 -0.388 - 2TET H34 84 4.118 3.913 -0.770 - 2TET H35 85 4.250 3.994 -0.690 - 2TET H36 86 4.077 3.998 -0.630 - 2TET H37 87 3.579 3.268 -0.602 - 2TET H38 88 3.593 3.128 -0.408 - 3TET C45 89 4.315 3.915 -0.390 - 3TET O5 90 4.409 3.935 -0.464 - 3TET C46 91 4.321 3.944 -0.245 - 3TET C47 92 4.207 3.943 -0.165 - 3TET C48 93 4.206 3.976 -0.032 - 3TET C49 94 4.320 4.018 0.035 - 3TET C50 95 4.307 4.059 0.176 - 3TET C51 96 4.256 3.977 0.279 - 3TET C52 97 4.234 4.023 0.412 - 3TET C53 98 4.269 4.157 0.446 - 3TET O6 99 4.272 4.196 0.577 - 3TET C54 100 4.311 4.103 0.680 - 3TET C55 101 4.312 4.239 0.347 - 3TET C56 102 4.331 4.188 0.213 - 3TET C57 103 4.223 3.833 0.254 - 3TET C58 104 4.317 3.734 0.222 - 3TET C59 105 4.281 3.605 0.200 - 3TET C60 106 4.150 3.562 0.225 - 3TET C61 107 4.055 3.658 0.265 - 3TET C62 108 4.089 3.795 0.280 - 3TET C63 109 3.914 3.607 0.307 - 3TET N3 110 3.815 3.665 0.217 - 3TET C64 111 3.873 3.638 0.445 - 3TET C65 112 4.440 4.014 -0.043 - 3TET C66 113 4.436 3.984 -0.179 - 3TET H39 114 4.112 3.919 -0.211 - 3TET H40 115 4.112 3.974 0.022 - 3TET H41 116 4.206 3.950 0.486 - 3TET H42 117 4.252 4.011 0.691 - 3TET H43 118 4.310 4.155 0.776 - 3TET H44 119 4.416 4.075 0.662 - 3TET H45 120 4.339 4.338 0.379 - 3TET H46 121 4.375 4.258 0.141 - 3TET H47 122 4.422 3.762 0.218 - 3TET H48 123 4.360 3.532 0.182 - 3TET H49 124 4.115 3.460 0.225 - 3TET H50 125 4.011 3.863 0.309 - 3TET H51 126 3.907 3.497 0.302 - 3TET H52 127 3.780 3.759 0.237 - 3TET H53 128 3.780 3.586 0.474 - 3TET H54 129 3.862 3.746 0.453 - 3TET H55 130 3.954 3.594 0.503 - 3TET H56 131 4.535 4.038 0.003 - 3TET H57 132 4.534 3.989 -0.226 - 4TET C67 133 3.800 3.618 0.088 - 4TET O7 134 3.857 3.515 0.044 - 4TET C68 135 3.718 3.693 -0.004 - 4TET C69 136 3.603 3.631 -0.040 - 4TET C70 137 3.515 3.692 -0.131 - 4TET C71 138 3.548 3.819 -0.180 - 4TET C72 139 3.461 3.883 -0.278 - 4TET C73 140 3.406 4.015 -0.274 - 4TET C74 141 3.331 4.054 -0.385 - 4TET C75 142 3.307 3.978 -0.498 - 4TET O8 143 3.219 4.038 -0.583 - 4TET C76 144 3.179 3.958 -0.698 - 4TET C77 145 3.360 3.846 -0.491 - 4TET C78 146 3.433 3.797 -0.389 - 4TET C79 147 3.423 4.109 -0.166 - 4TET C80 148 3.463 4.241 -0.189 - 4TET C81 149 3.506 4.316 -0.077 - 4TET C82 150 3.507 4.264 0.052 - 4TET C83 151 3.463 4.136 0.075 - 4TET C84 152 3.425 4.060 -0.031 - 4TET C85 153 3.466 4.084 0.217 - 4TET N4 154 3.587 4.001 0.232 - 4TET C86 155 3.354 3.990 0.253 - 4TET C87 156 3.664 3.888 -0.136 - 4TET C88 157 3.747 3.824 -0.044 - 4TET H58 158 3.574 3.529 -0.015 - 4TET H59 159 3.424 3.645 -0.165 - 4TET H60 160 3.285 4.153 -0.383 - 4TET H61 161 3.113 3.874 -0.673 - 4TET H62 162 3.267 3.912 -0.745 - 4TET H63 163 3.129 4.016 -0.775 - 4TET H64 164 3.341 3.774 -0.571 - 4TET H65 165 3.485 3.702 -0.397 - 4TET H66 166 3.476 4.274 -0.291 - 4TET H67 167 3.544 4.417 -0.085 - 4TET H68 168 3.554 4.320 0.132 - 4TET H69 169 3.390 3.958 -0.020 - 4TET H70 170 3.460 4.173 0.281 - 4TET H71 171 3.594 3.913 0.181 - 4TET H72 172 3.361 3.897 0.196 - 4TET H73 173 3.254 4.029 0.230 - 4TET H74 174 3.367 3.964 0.359 - 4TET H75 175 3.690 3.989 -0.168 - 4TET H76 176 3.832 3.881 -0.008 - 5CAP C89 177 4.448 3.204 0.793 - 5CAP O9 178 4.369 3.119 0.703 - 5CAP H77 179 4.496 3.276 0.726 - 5CAP H78 180 4.508 3.150 0.866 - 5CAP H79 181 4.373 3.263 0.849 - 6CAP C90 182 3.819 4.398 0.362 - 6CAP C91 183 3.841 4.247 0.339 - 6CAP C92 184 3.901 4.187 0.461 - 6CAP C93 185 3.930 4.230 0.214 - 6CAP O10 186 3.711 4.190 0.314 - 6CAP C94 187 3.706 4.055 0.275 - 6CAP O11 188 3.796 3.972 0.271 - 6CAP H80 189 3.914 4.453 0.349 - 6CAP H81 190 3.778 4.423 0.459 - 6CAP H82 191 3.759 4.446 0.283 - 6CAP H83 192 4.003 4.219 0.481 - 6CAP H84 193 3.901 4.078 0.466 - 6CAP H85 194 3.846 4.219 0.549 - 6CAP H86 195 4.017 4.296 0.226 - 6CAP H87 196 3.968 4.131 0.190 - 6CAP H88 197 3.875 4.268 0.128 - 4.35077 4.35077 4.35077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 82000.0 - 197 - 1TET C1 1 4.464 2.988 -0.128 - 1TET O1 2 4.588 2.998 -0.112 - 1TET C2 3 4.391 2.914 -0.021 - 1TET C3 4 4.456 2.857 0.090 - 1TET C4 5 4.382 2.787 0.184 - 1TET C5 6 4.242 2.777 0.173 - 1TET C6 7 4.162 2.708 0.284 - 1TET C7 8 4.060 2.771 0.358 - 1TET C8 9 3.991 2.704 0.464 - 1TET C9 10 4.019 2.567 0.488 - 1TET O2 11 3.944 2.508 0.583 - 1TET C10 12 3.912 2.375 0.563 - 1TET C11 13 4.122 2.504 0.417 - 1TET C12 14 4.191 2.573 0.318 - 1TET C13 15 4.014 2.910 0.326 - 1TET C14 16 4.099 3.019 0.340 - 1TET C15 17 4.059 3.140 0.301 - 1TET C16 18 3.930 3.159 0.235 - 1TET C17 19 3.841 3.052 0.237 - 1TET C18 20 3.877 2.926 0.282 - 1TET C19 21 3.702 3.068 0.177 - 1TET N1 22 3.701 3.156 0.060 - 1TET C20 23 3.611 3.135 0.279 - 1TET C21 24 4.177 2.824 0.062 - 1TET C22 25 4.251 2.895 -0.037 - 1TET H1 26 4.563 2.870 0.108 - 1TET H2 27 4.435 2.747 0.270 - 1TET H3 28 3.913 2.757 0.519 - 1TET H4 29 3.994 2.304 0.550 - 1TET H5 30 3.856 2.379 0.469 - 1TET H6 31 3.844 2.342 0.643 - 1TET H7 32 4.162 2.406 0.443 - 1TET H8 33 4.269 2.516 0.268 - 1TET H9 34 4.196 3.008 0.386 - 1TET H10 35 4.125 3.225 0.317 - 1TET H11 36 3.891 3.249 0.189 - 1TET H12 37 3.806 2.846 0.270 - 1TET H13 38 3.657 2.970 0.157 - 1TET H14 39 3.724 3.255 0.076 - 1TET H15 40 3.601 3.058 0.357 - 1TET H16 41 3.524 3.164 0.221 - 1TET H17 42 3.649 3.225 0.327 - 1TET H18 43 4.070 2.819 0.046 - 1TET H19 44 4.198 2.926 -0.126 - 2TET C23 45 3.653 3.116 -0.071 - 2TET O3 46 3.603 3.005 -0.090 - 2TET C24 47 3.654 3.215 -0.184 - 2TET C25 48 3.725 3.333 -0.191 - 2TET C26 49 3.706 3.423 -0.297 - 2TET C27 50 3.622 3.392 -0.407 - 2TET C28 51 3.595 3.499 -0.510 - 2TET C29 52 3.694 3.556 -0.597 - 2TET C30 53 3.656 3.646 -0.694 - 2TET C31 54 3.521 3.683 -0.713 - 2TET O4 55 3.470 3.774 -0.802 - 2TET C32 56 3.554 3.835 -0.903 - 2TET C33 57 3.419 3.625 -0.635 - 2TET C34 58 3.460 3.538 -0.529 - 2TET C35 59 3.840 3.525 -0.593 - 2TET C36 60 3.895 3.398 -0.588 - 2TET C37 61 4.032 3.371 -0.589 - 2TET C38 62 4.120 3.487 -0.578 - 2TET C39 63 4.064 3.619 -0.590 - 2TET C40 64 3.930 3.633 -0.587 - 2TET C41 65 4.159 3.746 -0.593 - 2TET N2 66 4.162 3.814 -0.463 - 2TET C42 67 4.125 3.844 -0.702 - 2TET C43 68 3.555 3.278 -0.402 - 2TET C44 69 3.576 3.184 -0.300 - 2TET H20 70 3.781 3.371 -0.106 - 2TET H21 71 3.751 3.522 -0.305 - 2TET H22 72 3.729 3.710 -0.743 - 2TET H23 73 3.491 3.905 -0.959 - 2TET H24 74 3.594 3.760 -0.970 - 2TET H25 75 3.640 3.888 -0.863 - 2TET H26 76 3.320 3.665 -0.627 - 2TET H27 77 3.385 3.491 -0.465 - 2TET H28 78 3.825 3.315 -0.599 - 2TET H29 79 4.079 3.275 -0.607 - 2TET H30 80 4.225 3.462 -0.582 - 2TET H31 81 3.891 3.734 -0.595 - 2TET H32 82 4.259 3.708 -0.610 - 2TET H33 83 4.090 3.782 -0.397 - 2TET H34 84 4.031 3.897 -0.686 - 2TET H35 85 4.122 3.788 -0.796 - 2TET H36 86 4.206 3.917 -0.716 - 2TET H37 87 3.487 3.255 -0.483 - 2TET H38 88 3.538 3.082 -0.307 - 3TET C45 89 4.267 3.883 -0.417 - 3TET O5 90 4.358 3.915 -0.488 - 3TET C46 91 4.274 3.920 -0.272 - 3TET C47 92 4.167 3.898 -0.183 - 3TET C48 93 4.173 3.936 -0.046 - 3TET C49 94 4.287 4.004 -0.001 - 3TET C50 95 4.297 4.065 0.137 - 3TET C51 96 4.268 3.997 0.254 - 3TET C52 97 4.270 4.061 0.378 - 3TET C53 98 4.288 4.200 0.387 - 3TET O6 99 4.293 4.255 0.511 - 3TET C54 100 4.371 4.373 0.520 - 3TET C55 101 4.317 4.267 0.268 - 3TET C56 102 4.328 4.203 0.142 - 3TET C57 103 4.243 3.851 0.246 - 3TET C58 104 4.339 3.770 0.183 - 3TET C59 105 4.308 3.631 0.168 - 3TET C60 106 4.194 3.573 0.212 - 3TET C61 107 4.095 3.654 0.278 - 3TET C62 108 4.128 3.794 0.296 - 3TET C63 109 3.962 3.597 0.322 - 3TET N3 110 3.853 3.652 0.252 - 3TET C64 111 3.946 3.609 0.476 - 3TET C65 112 4.388 4.036 -0.090 - 3TET C66 113 4.383 3.993 -0.220 - 3TET H39 114 4.072 3.856 -0.214 - 3TET H40 115 4.092 3.928 0.026 - 3TET H41 116 4.252 4.003 0.468 - 3TET H42 117 4.390 4.381 0.628 - 3TET H43 118 4.311 4.457 0.484 - 3TET H44 119 4.465 4.370 0.466 - 3TET H45 120 4.324 4.376 0.274 - 3TET H46 121 4.343 4.272 0.059 - 3TET H47 122 4.432 3.810 0.146 - 3TET H48 123 4.385 3.569 0.125 - 3TET H49 124 4.171 3.469 0.192 - 3TET H50 125 4.053 3.852 0.349 - 3TET H51 126 3.968 3.493 0.293 - 3TET H52 127 3.859 3.753 0.245 - 3TET H53 128 3.862 3.548 0.508 - 3TET H54 129 3.922 3.714 0.494 - 3TET H55 130 4.040 3.582 0.526 - 3TET H56 131 4.468 4.099 -0.051 - 3TET H57 132 4.474 4.009 -0.278 - 4TET C67 133 3.783 3.598 0.141 - 4TET O7 134 3.772 3.478 0.141 - 4TET C68 135 3.713 3.687 0.050 - 4TET C69 136 3.589 3.652 -0.009 - 4TET C70 137 3.533 3.732 -0.105 - 4TET C71 138 3.594 3.851 -0.152 - 4TET C72 139 3.532 3.942 -0.253 - 4TET C73 140 3.489 4.077 -0.235 - 4TET C74 141 3.434 4.143 -0.342 - 4TET C75 142 3.411 4.082 -0.466 - 4TET O8 143 3.351 4.161 -0.558 - 4TET C76 144 3.302 4.092 -0.674 - 4TET C77 145 3.458 3.954 -0.489 - 4TET C78 146 3.516 3.880 -0.383 - 4TET C79 147 3.510 4.150 -0.107 - 4TET C80 148 3.547 4.283 -0.104 - 4TET C81 149 3.548 4.350 0.020 - 4TET C82 150 3.514 4.280 0.143 - 4TET C83 151 3.487 4.142 0.142 - 4TET C84 152 3.474 4.085 0.012 - 4TET C85 153 3.469 4.062 0.273 - 4TET N4 154 3.582 3.970 0.292 - 4TET C86 155 3.337 3.988 0.271 - 4TET C87 156 3.717 3.886 -0.092 - 4TET C88 157 3.775 3.806 0.004 - 4TET H58 158 3.543 3.556 0.014 - 4TET H59 159 3.439 3.701 -0.148 - 4TET H60 160 3.386 4.241 -0.341 - 4TET H61 161 3.256 3.996 -0.649 - 4TET H62 162 3.375 4.083 -0.754 - 4TET H63 163 3.220 4.154 -0.713 - 4TET H64 164 3.465 3.910 -0.588 - 4TET H65 165 3.542 3.777 -0.409 - 4TET H66 166 3.566 4.332 -0.198 - 4TET H67 167 3.578 4.455 0.017 - 4TET H68 168 3.506 4.335 0.235 - 4TET H69 169 3.444 3.980 0.004 - 4TET H70 170 3.471 4.133 0.356 - 4TET H71 171 3.581 3.873 0.262 - 4TET H72 172 3.332 3.917 0.187 - 4TET H73 173 3.255 4.058 0.255 - 4TET H74 174 3.319 3.935 0.364 - 4TET H75 175 3.768 3.979 -0.115 - 4TET H76 176 3.866 3.838 0.053 - 5CAP C89 177 4.462 3.069 -0.349 - 5CAP O9 178 4.389 3.037 -0.233 - 5CAP H77 179 4.443 2.990 -0.424 - 5CAP H78 180 4.570 3.080 -0.335 - 5CAP H79 181 4.424 3.164 -0.385 - 6CAP C90 182 3.940 4.184 0.276 - 6CAP C91 183 3.843 4.209 0.386 - 6CAP C92 184 3.811 4.358 0.399 - 6CAP C93 185 3.909 4.165 0.516 - 6CAP O10 186 3.717 4.140 0.361 - 6CAP C94 187 3.703 4.011 0.346 - 6CAP O11 188 3.790 3.923 0.352 - 6CAP H80 189 4.028 4.248 0.293 - 6CAP H81 190 3.904 4.213 0.177 - 6CAP H82 191 3.976 4.081 0.274 - 6CAP H83 192 3.894 4.410 0.448 - 6CAP H84 193 3.718 4.380 0.451 - 6CAP H85 194 3.798 4.400 0.300 - 6CAP H86 195 3.822 4.154 0.584 - 6CAP H87 196 3.955 4.066 0.508 - 6CAP H88 197 3.986 4.235 0.548 - 4.34929 4.34929 4.34929 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84000.0 - 197 - 1TET C1 1 3.846 2.855 0.697 - 1TET O1 2 3.906 2.939 0.760 - 1TET C2 3 3.915 2.791 0.587 - 1TET C3 4 3.844 2.717 0.492 - 1TET C4 5 3.910 2.677 0.380 - 1TET C5 6 4.045 2.699 0.358 - 1TET C6 7 4.120 2.663 0.234 - 1TET C7 8 4.159 2.765 0.145 - 1TET C8 9 4.231 2.721 0.028 - 1TET C9 10 4.276 2.584 0.015 - 1TET O2 11 4.355 2.542 -0.085 - 1TET C10 12 4.372 2.628 -0.196 - 1TET C11 13 4.234 2.488 0.110 - 1TET C12 14 4.151 2.526 0.215 - 1TET C13 15 4.124 2.903 0.163 - 1TET C14 16 4.210 3.010 0.162 - 1TET C15 17 4.170 3.147 0.163 - 1TET C16 18 4.035 3.176 0.161 - 1TET C17 19 3.937 3.074 0.164 - 1TET C18 20 3.985 2.941 0.168 - 1TET C19 21 3.787 3.106 0.163 - 1TET N1 22 3.755 3.200 0.058 - 1TET C20 23 3.746 3.181 0.288 - 1TET C21 24 4.118 2.765 0.455 - 1TET C22 25 4.051 2.813 0.566 - 1TET H1 26 3.738 2.699 0.506 - 1TET H2 27 3.865 2.625 0.295 - 1TET H3 28 4.262 2.806 -0.032 - 1TET H4 29 4.413 2.569 -0.279 - 1TET H5 30 4.449 2.704 -0.179 - 1TET H6 31 4.276 2.668 -0.230 - 1TET H7 32 4.287 2.394 0.104 - 1TET H8 33 4.101 2.457 0.281 - 1TET H9 34 4.319 3.002 0.165 - 1TET H10 35 4.244 3.227 0.158 - 1TET H11 36 4.001 3.279 0.156 - 1TET H12 37 3.904 2.868 0.162 - 1TET H13 38 3.744 3.007 0.155 - 1TET H14 39 3.781 3.299 0.065 - 1TET H15 40 3.775 3.125 0.378 - 1TET H16 41 3.637 3.192 0.287 - 1TET H17 42 3.787 3.282 0.291 - 1TET H18 43 4.220 2.791 0.429 - 1TET H19 44 4.112 2.868 0.638 - 2TET C23 45 3.695 3.163 -0.058 - 2TET O3 46 3.647 3.048 -0.072 - 2TET C24 47 3.663 3.259 -0.167 - 2TET C25 48 3.736 3.377 -0.175 - 2TET C26 49 3.725 3.458 -0.287 - 2TET C27 50 3.646 3.424 -0.397 - 2TET C28 51 3.630 3.501 -0.521 - 2TET C29 52 3.735 3.530 -0.617 - 2TET C30 53 3.691 3.588 -0.733 - 2TET C31 54 3.565 3.631 -0.760 - 2TET O4 55 3.538 3.688 -0.883 - 2TET C32 56 3.438 3.794 -0.893 - 2TET C33 57 3.468 3.605 -0.656 - 2TET C34 58 3.501 3.541 -0.541 - 2TET C35 59 3.880 3.506 -0.602 - 2TET C36 60 3.921 3.374 -0.572 - 2TET C37 61 4.058 3.349 -0.554 - 2TET C38 62 4.155 3.446 -0.585 - 2TET C39 63 4.113 3.577 -0.622 - 2TET C40 64 3.976 3.608 -0.634 - 2TET C41 65 4.217 3.690 -0.648 - 2TET N2 66 4.221 3.767 -0.524 - 2TET C42 67 4.172 3.778 -0.766 - 2TET C43 68 3.568 3.305 -0.385 - 2TET C44 69 3.575 3.223 -0.272 - 2TET H20 70 3.806 3.414 -0.100 - 2TET H21 71 3.780 3.551 -0.284 - 2TET H22 72 3.761 3.611 -0.813 - 2TET H23 73 3.470 3.868 -0.819 - 2TET H24 74 3.345 3.749 -0.861 - 2TET H25 75 3.431 3.836 -0.995 - 2TET H26 76 3.367 3.642 -0.677 - 2TET H27 77 3.416 3.525 -0.476 - 2TET H28 78 3.842 3.301 -0.564 - 2TET H29 79 4.093 3.254 -0.519 - 2TET H30 80 4.262 3.428 -0.582 - 2TET H31 81 3.943 3.703 -0.674 - 2TET H32 82 4.313 3.643 -0.670 - 2TET H33 83 4.154 3.750 -0.449 - 2TET H34 84 4.258 3.831 -0.808 - 2TET H35 85 4.095 3.854 -0.747 - 2TET H36 86 4.138 3.713 -0.847 - 2TET H37 87 3.507 3.267 -0.465 - 2TET H38 88 3.520 3.130 -0.269 - 3TET C45 89 4.331 3.858 -0.498 - 3TET O5 90 4.412 3.881 -0.592 - 3TET C46 91 4.342 3.932 -0.374 - 3TET C47 92 4.228 3.944 -0.301 - 3TET C48 93 4.217 4.011 -0.181 - 3TET C49 94 4.333 4.065 -0.127 - 3TET C50 95 4.327 4.127 0.006 - 3TET C51 96 4.296 4.050 0.118 - 3TET C52 97 4.285 4.128 0.243 - 3TET C53 98 4.307 4.262 0.252 - 3TET O6 99 4.325 4.313 0.376 - 3TET C54 100 4.356 4.456 0.393 - 3TET C55 101 4.320 4.336 0.132 - 3TET C56 102 4.336 4.267 0.011 - 3TET C57 103 4.281 3.903 0.122 - 3TET C58 104 4.365 3.826 0.048 - 3TET C59 105 4.356 3.686 0.058 - 3TET C60 106 4.261 3.629 0.141 - 3TET C61 107 4.164 3.706 0.206 - 3TET C62 108 4.176 3.848 0.197 - 3TET C63 109 4.039 3.653 0.274 - 3TET N3 110 3.921 3.704 0.201 - 3TET C64 111 4.033 3.682 0.419 - 3TET C65 112 4.453 4.058 -0.205 - 3TET C66 113 4.453 3.999 -0.324 - 3TET H39 114 4.138 3.889 -0.329 - 3TET H40 115 4.121 4.011 -0.129 - 3TET H41 116 4.285 4.069 0.334 - 3TET H42 117 4.373 4.482 0.498 - 3TET H43 118 4.276 4.517 0.349 - 3TET H44 119 4.441 4.484 0.330 - 3TET H45 120 4.335 4.444 0.123 - 3TET H46 121 4.349 4.325 -0.079 - 3TET H47 122 4.446 3.871 -0.008 - 3TET H48 123 4.429 3.632 -0.002 - 3TET H49 124 4.261 3.520 0.140 - 3TET H50 125 4.108 3.918 0.244 - 3TET H51 126 4.034 3.545 0.259 - 3TET H52 127 3.905 3.804 0.211 - 3TET H53 128 4.030 3.789 0.437 - 3TET H54 129 4.119 3.644 0.474 - 3TET H55 130 3.945 3.641 0.471 - 3TET H56 131 4.543 4.111 -0.172 - 3TET H57 132 4.539 4.012 -0.388 - 4TET C67 133 3.820 3.643 0.130 - 4TET O7 134 3.817 3.518 0.132 - 4TET C68 135 3.743 3.721 0.030 - 4TET C69 136 3.630 3.663 -0.025 - 4TET C70 137 3.555 3.725 -0.127 - 4TET C71 138 3.594 3.853 -0.168 - 4TET C72 139 3.513 3.933 -0.269 - 4TET C73 140 3.473 4.063 -0.246 - 4TET C74 141 3.407 4.132 -0.345 - 4TET C75 142 3.371 4.066 -0.465 - 4TET O8 143 3.308 4.144 -0.562 - 4TET C76 144 3.309 4.088 -0.688 - 4TET C77 145 3.408 3.936 -0.489 - 4TET C78 146 3.480 3.871 -0.385 - 4TET C79 147 3.502 4.137 -0.122 - 4TET C80 148 3.561 4.264 -0.130 - 4TET C81 149 3.602 4.326 -0.013 - 4TET C82 150 3.581 4.264 0.111 - 4TET C83 151 3.513 4.145 0.121 - 4TET C84 152 3.471 4.085 0.004 - 4TET C85 153 3.495 4.072 0.260 - 4TET N4 154 3.612 3.982 0.269 - 4TET C86 155 3.361 4.003 0.271 - 4TET C87 156 3.708 3.911 -0.112 - 4TET C88 157 3.788 3.843 -0.008 - 4TET H58 158 3.599 3.561 -0.001 - 4TET H59 159 3.473 3.673 -0.177 - 4TET H60 160 3.369 4.231 -0.322 - 4TET H61 161 3.280 4.155 -0.770 - 4TET H62 162 3.253 3.995 -0.697 - 4TET H63 163 3.415 4.073 -0.709 - 4TET H64 164 3.399 3.876 -0.579 - 4TET H65 165 3.525 3.773 -0.402 - 4TET H66 166 3.588 4.306 -0.227 - 4TET H67 167 3.659 4.418 -0.018 - 4TET H68 168 3.630 4.303 0.199 - 4TET H69 169 3.410 3.996 -0.004 - 4TET H70 170 3.499 4.145 0.341 - 4TET H71 171 3.618 3.898 0.211 - 4TET H72 172 3.353 3.922 0.197 - 4TET H73 173 3.277 4.071 0.258 - 4TET H74 174 3.350 3.961 0.371 - 4TET H75 175 3.741 4.012 -0.135 - 4TET H76 176 3.879 3.893 0.026 - 5CAP C89 177 3.674 2.828 0.861 - 5CAP O9 178 3.721 2.804 0.728 - 5CAP H77 179 3.602 2.754 0.897 - 5CAP H78 180 3.625 2.925 0.873 - 5CAP H79 181 3.755 2.818 0.936 - 6CAP C90 182 3.827 4.295 0.551 - 6CAP C91 183 3.850 4.158 0.484 - 6CAP C92 184 3.867 4.064 0.605 - 6CAP C93 185 3.971 4.163 0.394 - 6CAP O10 186 3.733 4.124 0.406 - 6CAP C94 187 3.720 4.009 0.339 - 6CAP O11 188 3.802 3.918 0.346 - 6CAP H80 189 3.741 4.301 0.619 - 6CAP H81 190 3.816 4.368 0.469 - 6CAP H82 191 3.916 4.327 0.607 - 6CAP H83 192 3.775 4.062 0.664 - 6CAP H84 193 3.950 4.090 0.671 - 6CAP H85 194 3.887 3.964 0.564 - 6CAP H86 195 3.954 4.234 0.313 - 6CAP H87 196 4.054 4.198 0.457 - 6CAP H88 197 4.000 4.066 0.352 - 4.33356 4.33356 4.33356 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86000.0 - 197 - 1TET C1 1 4.494 3.130 -0.229 - 1TET O1 2 4.597 3.088 -0.280 - 1TET C2 3 4.411 3.032 -0.160 - 1TET C3 4 4.469 2.917 -0.104 - 1TET C4 5 4.394 2.825 -0.027 - 1TET C5 6 4.255 2.849 -0.009 - 1TET C6 7 4.185 2.747 0.067 - 1TET C7 8 4.073 2.777 0.146 - 1TET C8 9 3.992 2.667 0.184 - 1TET C9 10 4.025 2.535 0.158 - 1TET O2 11 3.966 2.428 0.224 - 1TET C10 12 3.941 2.439 0.365 - 1TET C11 13 4.144 2.508 0.090 - 1TET C12 14 4.219 2.614 0.036 - 1TET C13 15 4.033 2.919 0.187 - 1TET C14 16 4.126 3.009 0.238 - 1TET C15 17 4.090 3.140 0.270 - 1TET C16 18 3.954 3.178 0.268 - 1TET C17 19 3.860 3.081 0.231 - 1TET C18 20 3.902 2.954 0.194 - 1TET C19 21 3.708 3.114 0.233 - 1TET N1 22 3.674 3.191 0.115 - 1TET C20 23 3.652 3.181 0.359 - 1TET C21 24 4.197 2.953 -0.082 - 1TET C22 25 4.271 3.045 -0.154 - 1TET H1 26 4.576 2.899 -0.110 - 1TET H2 27 4.455 2.754 0.027 - 1TET H3 28 3.902 2.683 0.241 - 1TET H4 29 3.951 2.342 0.414 - 1TET H5 30 3.840 2.477 0.384 - 1TET H6 31 4.014 2.505 0.412 - 1TET H7 32 4.179 2.408 0.063 - 1TET H8 33 4.304 2.592 -0.029 - 1TET H9 34 4.227 2.973 0.258 - 1TET H10 35 4.165 3.208 0.308 - 1TET H11 36 3.929 3.279 0.298 - 1TET H12 37 3.822 2.882 0.173 - 1TET H13 38 3.652 3.021 0.226 - 1TET H14 39 3.704 3.288 0.107 - 1TET H15 40 3.690 3.141 0.453 - 1TET H16 41 3.542 3.181 0.361 - 1TET H17 42 3.672 3.289 0.359 - 1TET H18 43 4.089 2.968 -0.074 - 1TET H19 44 4.227 3.133 -0.199 - 2TET C23 45 3.624 3.139 -0.001 - 2TET O3 46 3.570 3.032 0.005 - 2TET C24 47 3.611 3.217 -0.130 - 2TET C25 48 3.670 3.343 -0.140 - 2TET C26 49 3.656 3.422 -0.261 - 2TET C27 50 3.604 3.366 -0.378 - 2TET C28 51 3.606 3.446 -0.499 - 2TET C29 52 3.729 3.475 -0.566 - 2TET C30 53 3.719 3.537 -0.686 - 2TET C31 54 3.595 3.576 -0.740 - 2TET O4 55 3.593 3.630 -0.867 - 2TET C32 56 3.497 3.729 -0.911 - 2TET C33 57 3.473 3.562 -0.669 - 2TET C34 58 3.482 3.482 -0.551 - 2TET C35 59 3.866 3.428 -0.522 - 2TET C36 60 3.890 3.297 -0.467 - 2TET C37 61 4.012 3.265 -0.420 - 2TET C38 62 4.119 3.357 -0.427 - 2TET C39 63 4.095 3.486 -0.476 - 2TET C40 64 3.967 3.520 -0.516 - 2TET C41 65 4.208 3.590 -0.485 - 2TET N2 66 4.215 3.662 -0.360 - 2TET C42 67 4.198 3.695 -0.599 - 2TET C43 68 3.545 3.240 -0.369 - 2TET C44 69 3.544 3.170 -0.246 - 2TET H20 70 3.727 3.382 -0.056 - 2TET H21 71 3.703 3.520 -0.268 - 2TET H22 72 3.808 3.545 -0.746 - 2TET H23 73 3.479 3.801 -0.831 - 2TET H24 74 3.402 3.679 -0.929 - 2TET H25 75 3.534 3.789 -0.996 - 2TET H26 76 3.384 3.598 -0.718 - 2TET H27 77 3.392 3.461 -0.494 - 2TET H28 78 3.812 3.220 -0.467 - 2TET H29 79 4.026 3.163 -0.384 - 2TET H30 80 4.217 3.327 -0.392 - 2TET H31 81 3.944 3.620 -0.552 - 2TET H32 82 4.303 3.538 -0.497 - 2TET H33 83 4.128 3.671 -0.309 - 2TET H34 84 4.290 3.754 -0.604 - 2TET H35 85 4.110 3.761 -0.591 - 2TET H36 86 4.183 3.651 -0.699 - 2TET H37 87 3.489 3.203 -0.455 - 2TET H38 88 3.491 3.076 -0.245 - 3TET C45 89 4.324 3.736 -0.307 - 3TET O5 90 4.425 3.742 -0.378 - 3TET C46 91 4.310 3.812 -0.185 - 3TET C47 92 4.186 3.826 -0.115 - 3TET C48 93 4.177 3.899 0.010 - 3TET C49 94 4.289 3.966 0.061 - 3TET C50 95 4.294 4.032 0.193 - 3TET C51 96 4.245 3.975 0.313 - 3TET C52 97 4.251 4.052 0.429 - 3TET C53 98 4.285 4.188 0.427 - 3TET O6 99 4.284 4.258 0.548 - 3TET C54 100 4.267 4.403 0.542 - 3TET C55 101 4.321 4.246 0.307 - 3TET C56 102 4.326 4.169 0.190 - 3TET C57 103 4.203 3.832 0.319 - 3TET C58 104 4.287 3.724 0.281 - 3TET C59 105 4.226 3.596 0.283 - 3TET C60 106 4.094 3.571 0.320 - 3TET C61 107 4.015 3.675 0.369 - 3TET C62 108 4.076 3.805 0.373 - 3TET C63 109 3.872 3.652 0.406 - 3TET N3 110 3.788 3.690 0.296 - 3TET C64 111 3.830 3.728 0.534 - 3TET C65 112 4.412 3.955 -0.011 - 3TET C66 113 4.424 3.884 -0.132 - 3TET H39 114 4.096 3.783 -0.157 - 3TET H40 115 4.082 3.904 0.063 - 3TET H41 116 4.224 4.014 0.527 - 3TET H42 117 4.181 4.433 0.480 - 3TET H43 118 4.356 4.447 0.497 - 3TET H44 119 4.256 4.449 0.641 - 3TET H45 120 4.344 4.351 0.298 - 3TET H46 121 4.346 4.227 0.100 - 3TET H47 122 4.390 3.741 0.248 - 3TET H48 123 4.287 3.513 0.253 - 3TET H49 124 4.055 3.470 0.318 - 3TET H50 125 4.019 3.895 0.395 - 3TET H51 126 3.855 3.546 0.426 - 3TET H52 127 3.793 3.791 0.281 - 3TET H53 128 3.860 3.677 0.626 - 3TET H54 129 3.722 3.742 0.537 - 3TET H55 130 3.878 3.826 0.532 - 3TET H56 131 4.499 3.996 0.039 - 3TET H57 132 4.519 3.873 -0.183 - 4TET C67 133 3.754 3.611 0.194 - 4TET O7 134 3.740 3.495 0.207 - 4TET C68 135 3.691 3.680 0.077 - 4TET C69 136 3.584 3.616 0.009 - 4TET C70 137 3.526 3.687 -0.093 - 4TET C71 138 3.567 3.815 -0.136 - 4TET C72 139 3.502 3.890 -0.248 - 4TET C73 140 3.476 4.031 -0.254 - 4TET C74 141 3.424 4.090 -0.364 - 4TET C75 142 3.393 4.011 -0.474 - 4TET O8 143 3.356 4.070 -0.599 - 4TET C76 144 3.277 4.183 -0.580 - 4TET C77 145 3.415 3.870 -0.471 - 4TET C78 146 3.462 3.812 -0.356 - 4TET C79 147 3.502 4.129 -0.143 - 4TET C80 148 3.586 4.242 -0.163 - 4TET C81 149 3.623 4.330 -0.055 - 4TET C82 150 3.588 4.297 0.073 - 4TET C83 151 3.499 4.185 0.096 - 4TET C84 152 3.463 4.100 -0.012 - 4TET C85 153 3.473 4.141 0.244 - 4TET N4 154 3.568 4.038 0.277 - 4TET C86 155 3.324 4.097 0.265 - 4TET C87 156 3.675 3.877 -0.065 - 4TET C88 157 3.734 3.813 0.041 - 4TET H58 158 3.554 3.516 0.037 - 4TET H59 159 3.444 3.640 -0.145 - 4TET H60 160 3.404 4.197 -0.359 - 4TET H61 161 3.204 4.161 -0.501 - 4TET H62 162 3.230 4.202 -0.678 - 4TET H63 163 3.333 4.273 -0.554 - 4TET H64 164 3.395 3.816 -0.562 - 4TET H65 165 3.489 3.707 -0.355 - 4TET H66 166 3.623 4.263 -0.264 - 4TET H67 167 3.696 4.409 -0.073 - 4TET H68 168 3.623 4.362 0.152 - 4TET H69 169 3.407 4.011 0.015 - 4TET H70 170 3.483 4.238 0.294 - 4TET H71 171 3.560 3.948 0.231 - 4TET H72 172 3.308 4.001 0.217 - 4TET H73 173 3.253 4.173 0.230 - 4TET H74 174 3.308 4.089 0.373 - 4TET H75 175 3.716 3.973 -0.093 - 4TET H76 176 3.810 3.866 0.097 - 5CAP C89 177 4.541 3.352 -0.299 - 5CAP O9 178 4.446 3.259 -0.248 - 5CAP H77 179 4.628 3.370 -0.235 - 5CAP H78 180 4.493 3.449 -0.314 - 5CAP H79 181 4.576 3.315 -0.395 - 6CAP C90 182 3.954 4.211 0.235 - 6CAP C91 183 3.871 4.236 0.365 - 6CAP C92 184 3.868 4.390 0.387 - 6CAP C93 185 3.935 4.177 0.490 - 6CAP O10 186 3.738 4.200 0.339 - 6CAP C94 187 3.697 4.073 0.312 - 6CAP O11 188 3.774 3.973 0.318 - 6CAP H80 189 4.051 4.261 0.236 - 6CAP H81 190 3.900 4.255 0.150 - 6CAP H82 191 3.966 4.104 0.216 - 6CAP H83 192 3.857 4.421 0.491 - 6CAP H84 193 3.794 4.435 0.320 - 6CAP H85 194 3.962 4.436 0.354 - 6CAP H86 195 4.004 4.249 0.532 - 6CAP H87 196 3.857 4.151 0.561 - 6CAP H88 197 3.995 4.088 0.465 - 4.35363 4.35363 4.35363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90000.0 - 197 - 1TET C1 1 4.088 2.579 -0.082 - 1TET O1 2 4.170 2.487 -0.066 - 1TET C2 3 4.120 2.694 -0.000 - 1TET C3 4 4.036 2.808 0.009 - 1TET C4 5 4.069 2.926 0.081 - 1TET C5 6 4.178 2.922 0.164 - 1TET C6 7 4.206 3.038 0.257 - 1TET C7 8 4.098 3.105 0.325 - 1TET C8 9 4.142 3.214 0.417 - 1TET C9 10 4.271 3.252 0.431 - 1TET O2 11 4.294 3.364 0.512 - 1TET C10 12 4.425 3.407 0.514 - 1TET C11 13 4.368 3.186 0.348 - 1TET C12 14 4.336 3.077 0.273 - 1TET C13 15 3.958 3.058 0.332 - 1TET C14 16 3.935 2.941 0.400 - 1TET C15 17 3.800 2.897 0.417 - 1TET C16 18 3.693 2.977 0.360 - 1TET C17 19 3.721 3.092 0.290 - 1TET C18 20 3.854 3.130 0.283 - 1TET C19 21 3.608 3.174 0.234 - 1TET N1 22 3.639 3.236 0.103 - 1TET C20 23 3.569 3.282 0.327 - 1TET C21 24 4.266 2.814 0.156 - 1TET C22 25 4.240 2.708 0.075 - 1TET H1 26 3.941 2.805 -0.043 - 1TET H2 27 3.994 3.005 0.081 - 1TET H3 28 4.067 3.262 0.478 - 1TET H4 29 4.432 3.507 0.559 - 1TET H5 30 4.465 3.429 0.415 - 1TET H6 31 4.500 3.345 0.565 - 1TET H7 32 4.469 3.228 0.347 - 1TET H8 33 4.415 3.030 0.214 - 1TET H9 34 4.021 2.885 0.436 - 1TET H10 35 3.782 2.809 0.478 - 1TET H11 36 3.587 2.951 0.363 - 1TET H12 37 3.879 3.226 0.236 - 1TET H13 38 3.529 3.098 0.226 - 1TET H14 39 3.689 3.324 0.097 - 1TET H15 40 3.651 3.352 0.349 - 1TET H16 41 3.531 3.236 0.418 - 1TET H17 42 3.485 3.338 0.283 - 1TET H18 43 4.357 2.822 0.214 - 1TET H19 44 4.316 2.629 0.079 - 2TET C23 45 3.588 3.185 -0.014 - 2TET O3 46 3.525 3.078 -0.023 - 2TET C24 47 3.587 3.261 -0.144 - 2TET C25 48 3.681 3.357 -0.173 - 2TET C26 49 3.665 3.429 -0.292 - 2TET C27 50 3.563 3.403 -0.389 - 2TET C28 51 3.544 3.495 -0.512 - 2TET C29 52 3.647 3.529 -0.599 - 2TET C30 53 3.622 3.620 -0.709 - 2TET C31 54 3.494 3.670 -0.733 - 2TET O4 55 3.456 3.741 -0.845 - 2TET C32 56 3.534 3.720 -0.964 - 2TET C33 57 3.398 3.641 -0.639 - 2TET C34 58 3.421 3.552 -0.533 - 2TET C35 59 3.781 3.463 -0.595 - 2TET C36 60 3.786 3.323 -0.569 - 2TET C37 61 3.906 3.261 -0.555 - 2TET C38 62 4.029 3.336 -0.566 - 2TET C39 63 4.023 3.476 -0.592 - 2TET C40 64 3.901 3.535 -0.607 - 2TET C41 65 4.151 3.556 -0.618 - 2TET N2 66 4.183 3.638 -0.501 - 2TET C42 67 4.149 3.637 -0.749 - 2TET C43 68 3.476 3.299 -0.357 - 2TET C44 69 3.491 3.224 -0.244 - 2TET H20 70 3.757 3.391 -0.104 - 2TET H21 71 3.729 3.515 -0.310 - 2TET H22 72 3.700 3.652 -0.778 - 2TET H23 73 3.524 3.617 -1.000 - 2TET H24 74 3.639 3.749 -0.955 - 2TET H25 75 3.493 3.780 -1.045 - 2TET H26 76 3.295 3.672 -0.654 - 2TET H27 77 3.343 3.521 -0.463 - 2TET H28 78 3.691 3.272 -0.568 - 2TET H29 79 3.902 3.154 -0.552 - 2TET H30 80 4.120 3.277 -0.565 - 2TET H31 81 3.901 3.640 -0.632 - 2TET H32 82 4.237 3.490 -0.632 - 2TET H33 83 4.133 3.619 -0.414 - 2TET H34 84 4.099 3.735 -0.746 - 2TET H35 85 4.118 3.574 -0.834 - 2TET H36 86 4.252 3.669 -0.768 - 2TET H37 87 3.384 3.283 -0.413 - 2TET H38 88 3.414 3.149 -0.227 - 3TET C45 89 4.295 3.712 -0.482 - 3TET O5 90 4.381 3.723 -0.568 - 3TET C46 91 4.320 3.781 -0.357 - 3TET C47 92 4.220 3.803 -0.262 - 3TET C48 93 4.243 3.871 -0.142 - 3TET C49 94 4.372 3.907 -0.110 - 3TET C50 95 4.388 3.977 0.016 - 3TET C51 96 4.346 3.922 0.139 - 3TET C52 97 4.341 4.006 0.255 - 3TET C53 98 4.380 4.141 0.245 - 3TET O6 99 4.366 4.214 0.360 - 3TET C54 100 4.358 4.360 0.332 - 3TET C55 101 4.433 4.184 0.123 - 3TET C56 102 4.436 4.106 0.010 - 3TET C57 103 4.301 3.787 0.151 - 3TET C58 104 4.379 3.682 0.107 - 3TET C59 105 4.332 3.546 0.114 - 3TET C60 106 4.208 3.506 0.176 - 3TET C61 107 4.139 3.616 0.227 - 3TET C62 108 4.182 3.754 0.219 - 3TET C63 109 4.009 3.583 0.307 - 3TET N3 110 3.907 3.656 0.234 - 3TET C64 111 4.013 3.609 0.457 - 3TET C65 112 4.475 3.875 -0.198 - 3TET C66 113 4.450 3.819 -0.324 - 3TET H39 114 4.118 3.776 -0.289 - 3TET H40 115 4.156 3.897 -0.082 - 3TET H41 116 4.315 3.965 0.353 - 3TET H42 117 4.450 4.410 0.300 - 3TET H43 118 4.322 4.407 0.424 - 3TET H44 119 4.279 4.375 0.258 - 3TET H45 120 4.479 4.283 0.122 - 3TET H46 121 4.469 4.153 -0.082 - 3TET H47 122 4.484 3.697 0.080 - 3TET H48 123 4.399 3.467 0.082 - 3TET H49 124 4.164 3.407 0.179 - 3TET H50 125 4.118 3.831 0.261 - 3TET H51 126 3.996 3.477 0.286 - 3TET H52 127 3.874 3.744 0.273 - 3TET H53 128 3.923 3.565 0.500 - 3TET H54 129 4.018 3.716 0.479 - 3TET H55 130 4.099 3.563 0.507 - 3TET H56 131 4.579 3.897 -0.177 - 3TET H57 132 4.527 3.810 -0.400 - 4TET C67 133 3.818 3.602 0.140 - 4TET O7 134 3.817 3.481 0.116 - 4TET C68 135 3.755 3.694 0.044 - 4TET C69 136 3.632 3.661 -0.017 - 4TET C70 137 3.571 3.743 -0.108 - 4TET C71 138 3.625 3.869 -0.146 - 4TET C72 139 3.554 3.958 -0.240 - 4TET C73 140 3.534 4.093 -0.223 - 4TET C74 141 3.472 4.166 -0.326 - 4TET C75 142 3.437 4.103 -0.447 - 4TET O8 143 3.387 4.182 -0.545 - 4TET C76 144 3.292 4.120 -0.633 - 4TET C77 145 3.456 3.970 -0.458 - 4TET C78 146 3.513 3.898 -0.358 - 4TET C79 147 3.555 4.170 -0.100 - 4TET C80 148 3.617 4.291 -0.109 - 4TET C81 149 3.652 4.362 0.008 - 4TET C82 150 3.622 4.311 0.135 - 4TET C83 151 3.566 4.186 0.143 - 4TET C84 152 3.529 4.118 0.027 - 4TET C85 153 3.539 4.120 0.280 - 4TET N4 154 3.635 4.005 0.290 - 4TET C86 155 3.395 4.071 0.301 - 4TET C87 156 3.740 3.911 -0.077 - 4TET C88 157 3.805 3.820 0.010 - 4TET H58 158 3.596 3.560 -0.001 - 4TET H59 159 3.480 3.713 -0.158 - 4TET H60 160 3.456 4.274 -0.320 - 4TET H61 161 3.207 4.092 -0.570 - 4TET H62 162 3.339 4.043 -0.695 - 4TET H63 163 3.255 4.187 -0.711 - 4TET H64 164 3.426 3.914 -0.545 - 4TET H65 165 3.532 3.792 -0.369 - 4TET H66 166 3.656 4.325 -0.204 - 4TET H67 167 3.717 4.448 -0.002 - 4TET H68 168 3.659 4.363 0.222 - 4TET H69 169 3.489 4.017 0.029 - 4TET H70 170 3.561 4.191 0.359 - 4TET H71 171 3.595 3.913 0.276 - 4TET H72 172 3.392 4.007 0.388 - 4TET H73 173 3.360 4.000 0.225 - 4TET H74 174 3.333 4.161 0.306 - 4TET H75 175 3.778 4.010 -0.098 - 4TET H76 176 3.899 3.847 0.057 - 5CAP C89 177 3.965 2.472 -0.249 - 5CAP O9 178 3.980 2.579 -0.159 - 5CAP H77 179 3.937 2.375 -0.204 - 5CAP H78 180 4.060 2.453 -0.300 - 5CAP H79 181 3.889 2.498 -0.322 - 6CAP C90 182 3.876 4.012 0.659 - 6CAP C91 183 3.880 4.122 0.545 - 6CAP C92 184 4.017 4.102 0.471 - 6CAP C93 185 3.880 4.262 0.600 - 6CAP O10 186 3.769 4.110 0.452 - 6CAP C94 187 3.744 4.002 0.377 - 6CAP O11 188 3.800 3.892 0.383 - 6CAP H80 189 3.778 4.011 0.709 - 6CAP H81 190 3.957 4.031 0.731 - 6CAP H82 191 3.886 3.911 0.619 - 6CAP H83 192 4.024 4.006 0.419 - 6CAP H84 193 4.105 4.120 0.533 - 6CAP H85 194 4.013 4.184 0.399 - 6CAP H86 195 3.788 4.283 0.653 - 6CAP H87 196 3.958 4.284 0.673 - 6CAP H88 197 3.885 4.338 0.521 - 4.35382 4.35382 4.35382 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94000.0 - 197 - 1TET C1 1 3.943 2.891 0.709 - 1TET O1 2 4.025 2.964 0.761 - 1TET C2 3 3.981 2.815 0.590 - 1TET C3 4 3.891 2.725 0.531 - 1TET C4 5 3.923 2.670 0.406 - 1TET C5 6 4.047 2.685 0.345 - 1TET C6 7 4.083 2.612 0.217 - 1TET C7 8 4.119 2.679 0.099 - 1TET C8 9 4.154 2.596 -0.013 - 1TET C9 10 4.163 2.452 -0.004 - 1TET O2 11 4.199 2.386 -0.114 - 1TET C10 12 4.119 2.270 -0.140 - 1TET C11 13 4.126 2.387 0.115 - 1TET C12 14 4.087 2.469 0.220 - 1TET C13 15 4.131 2.828 0.083 - 1TET C14 16 4.240 2.891 0.025 - 1TET C15 17 4.239 3.039 0.017 - 1TET C16 18 4.129 3.107 0.059 - 1TET C17 19 4.018 3.041 0.122 - 1TET C18 20 4.024 2.906 0.133 - 1TET C19 21 3.895 3.117 0.169 - 1TET N1 22 3.857 3.198 0.056 - 1TET C20 23 3.944 3.192 0.294 - 1TET C21 24 4.142 2.772 0.407 - 1TET C22 25 4.103 2.836 0.528 - 1TET H1 26 3.797 2.708 0.581 - 1TET H2 27 3.852 2.599 0.366 - 1TET H3 28 4.167 2.644 -0.110 - 1TET H4 29 4.154 2.182 -0.085 - 1TET H5 30 4.108 2.248 -0.246 - 1TET H6 31 4.018 2.291 -0.103 - 1TET H7 32 4.118 2.280 0.125 - 1TET H8 33 4.063 2.420 0.313 - 1TET H9 34 4.322 2.830 -0.009 - 1TET H10 35 4.328 3.085 -0.023 - 1TET H11 36 4.120 3.214 0.057 - 1TET H12 37 3.936 2.856 0.170 - 1TET H13 38 3.807 3.058 0.196 - 1TET H14 39 3.878 3.298 0.060 - 1TET H15 40 3.975 3.116 0.368 - 1TET H16 41 3.861 3.248 0.339 - 1TET H17 42 4.024 3.262 0.273 - 1TET H18 43 4.238 2.786 0.357 - 1TET H19 44 4.172 2.911 0.565 - 2TET C23 45 3.800 3.151 -0.061 - 2TET O3 46 3.791 3.026 -0.068 - 2TET C24 47 3.765 3.234 -0.171 - 2TET C25 48 3.822 3.360 -0.189 - 2TET C26 49 3.787 3.437 -0.301 - 2TET C27 50 3.692 3.397 -0.396 - 2TET C28 51 3.650 3.482 -0.506 - 2TET C29 52 3.737 3.554 -0.597 - 2TET C30 53 3.688 3.628 -0.704 - 2TET C31 54 3.552 3.637 -0.725 - 2TET O4 55 3.503 3.717 -0.829 - 2TET C32 56 3.387 3.665 -0.900 - 2TET C33 57 3.469 3.563 -0.646 - 2TET C34 58 3.516 3.480 -0.545 - 2TET C35 59 3.883 3.564 -0.574 - 2TET C36 60 3.968 3.454 -0.570 - 2TET C37 61 4.110 3.474 -0.567 - 2TET C38 62 4.165 3.600 -0.588 - 2TET C39 63 4.080 3.715 -0.598 - 2TET C40 64 3.943 3.690 -0.584 - 2TET C41 65 4.138 3.849 -0.618 - 2TET N2 66 4.138 3.917 -0.493 - 2TET C42 67 4.067 3.924 -0.730 - 2TET C43 68 3.634 3.270 -0.381 - 2TET C44 69 3.677 3.189 -0.271 - 2TET H20 70 3.886 3.400 -0.111 - 2TET H21 71 3.834 3.535 -0.308 - 2TET H22 72 3.756 3.677 -0.773 - 2TET H23 73 3.368 3.715 -0.996 - 2TET H24 74 3.297 3.698 -0.846 - 2TET H25 75 3.376 3.556 -0.907 - 2TET H26 76 3.363 3.573 -0.665 - 2TET H27 77 3.450 3.424 -0.480 - 2TET H28 78 3.935 3.351 -0.561 - 2TET H29 79 4.177 3.391 -0.550 - 2TET H30 80 4.273 3.611 -0.588 - 2TET H31 81 3.882 3.780 -0.590 - 2TET H32 82 4.243 3.835 -0.647 - 2TET H33 83 4.072 3.894 -0.419 - 2TET H34 84 4.023 3.856 -0.805 - 2TET H35 85 4.139 3.984 -0.785 - 2TET H36 86 3.984 3.987 -0.698 - 2TET H37 87 3.567 3.220 -0.450 - 2TET H38 88 3.640 3.088 -0.257 - 3TET C45 89 4.236 3.997 -0.457 - 3TET O5 90 4.321 4.032 -0.542 - 3TET C46 91 4.264 4.031 -0.309 - 3TET C47 92 4.187 3.976 -0.209 - 3TET C48 93 4.201 4.007 -0.071 - 3TET C49 94 4.302 4.093 -0.027 - 3TET C50 95 4.316 4.138 0.119 - 3TET C51 96 4.308 4.055 0.234 - 3TET C52 97 4.328 4.112 0.362 - 3TET C53 98 4.349 4.253 0.375 - 3TET O6 99 4.362 4.304 0.505 - 3TET C54 100 4.373 4.445 0.521 - 3TET C55 101 4.365 4.331 0.259 - 3TET C56 102 4.342 4.276 0.134 - 3TET C57 103 4.281 3.908 0.233 - 3TET C58 104 4.371 3.820 0.164 - 3TET C59 105 4.343 3.681 0.146 - 3TET C60 106 4.226 3.630 0.196 - 3TET C61 107 4.135 3.715 0.267 - 3TET C62 108 4.163 3.852 0.280 - 3TET C63 109 4.007 3.658 0.311 - 3TET N3 110 3.903 3.705 0.221 - 3TET C64 111 3.960 3.692 0.455 - 3TET C65 112 4.387 4.144 -0.128 - 3TET C66 113 4.370 4.114 -0.266 - 3TET H39 114 4.105 3.910 -0.235 - 3TET H40 115 4.134 3.964 0.004 - 3TET H41 116 4.321 4.055 0.453 - 3TET H42 117 4.480 4.469 0.514 - 3TET H43 118 4.349 4.473 0.625 - 3TET H44 119 4.306 4.498 0.453 - 3TET H45 120 4.394 4.436 0.263 - 3TET H46 121 4.348 4.338 0.045 - 3TET H47 122 4.455 3.862 0.111 - 3TET H48 123 4.409 3.617 0.089 - 3TET H49 124 4.198 3.525 0.188 - 3TET H50 125 4.088 3.919 0.321 - 3TET H51 126 4.018 3.549 0.308 - 3TET H52 127 3.869 3.800 0.236 - 3TET H53 128 3.947 3.801 0.451 - 3TET H54 129 4.039 3.662 0.525 - 3TET H55 130 3.865 3.644 0.479 - 3TET H56 131 4.464 4.215 -0.104 - 3TET H57 132 4.444 4.159 -0.333 - 4TET C67 133 3.845 3.632 0.119 - 4TET O7 134 3.865 3.514 0.114 - 4TET C68 135 3.759 3.697 0.017 - 4TET C69 136 3.670 3.627 -0.065 - 4TET C70 137 3.595 3.697 -0.166 - 4TET C71 138 3.601 3.830 -0.184 - 4TET C72 139 3.509 3.906 -0.278 - 4TET C73 140 3.467 4.040 -0.260 - 4TET C74 141 3.403 4.109 -0.369 - 4TET C75 142 3.385 4.059 -0.495 - 4TET O8 143 3.324 4.136 -0.593 - 4TET C76 144 3.318 4.082 -0.725 - 4TET C77 145 3.431 3.930 -0.515 - 4TET C78 146 3.478 3.853 -0.404 - 4TET C79 147 3.483 4.119 -0.131 - 4TET C80 148 3.509 4.256 -0.131 - 4TET C81 149 3.518 4.331 -0.018 - 4TET C82 150 3.501 4.275 0.100 - 4TET C83 151 3.476 4.135 0.114 - 4TET C84 152 3.473 4.059 -0.002 - 4TET C85 153 3.471 4.078 0.254 - 4TET N4 154 3.585 3.987 0.270 - 4TET C86 155 3.335 4.002 0.284 - 4TET C87 156 3.696 3.899 -0.104 - 4TET C88 157 3.769 3.834 -0.006 - 4TET H58 158 3.662 3.519 -0.071 - 4TET H59 159 3.530 3.635 -0.227 - 4TET H60 160 3.365 4.209 -0.349 - 4TET H61 161 3.255 4.153 -0.781 - 4TET H62 162 3.269 3.984 -0.724 - 4TET H63 163 3.416 4.082 -0.773 - 4TET H64 164 3.430 3.880 -0.611 - 4TET H65 165 3.514 3.754 -0.430 - 4TET H66 166 3.529 4.310 -0.224 - 4TET H67 167 3.544 4.436 -0.030 - 4TET H68 168 3.513 4.332 0.192 - 4TET H69 169 3.459 3.951 0.003 - 4TET H70 170 3.475 4.151 0.335 - 4TET H71 171 3.576 3.887 0.250 - 4TET H72 172 3.317 3.919 0.214 - 4TET H73 173 3.250 4.070 0.275 - 4TET H74 174 3.331 3.969 0.388 - 4TET H75 175 3.717 4.000 -0.137 - 4TET H76 176 3.830 3.893 0.061 - 5CAP C89 177 3.788 2.919 0.889 - 5CAP O9 178 3.818 2.869 0.753 - 5CAP H77 179 3.764 3.025 0.880 - 5CAP H78 180 3.873 2.896 0.954 - 5CAP H79 181 3.701 2.858 0.917 - 6CAP C90 182 3.973 4.190 0.410 - 6CAP C91 183 3.870 4.224 0.303 - 6CAP C92 184 3.934 4.195 0.168 - 6CAP C93 185 3.849 4.369 0.314 - 6CAP O10 186 3.738 4.163 0.322 - 6CAP C94 187 3.711 4.033 0.303 - 6CAP O11 188 3.790 3.944 0.308 - 6CAP H80 189 3.997 4.084 0.399 - 6CAP H81 190 3.932 4.202 0.511 - 6CAP H82 191 4.062 4.253 0.399 - 6CAP H83 192 4.012 4.271 0.150 - 6CAP H84 193 3.863 4.197 0.085 - 6CAP H85 194 3.989 4.100 0.168 - 6CAP H86 195 3.817 4.403 0.413 - 6CAP H87 196 3.933 4.435 0.292 - 6CAP H88 197 3.767 4.395 0.245 - 4.33376 4.33376 4.33376 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96000.0 - 197 - 1TET C1 1 4.382 2.991 0.717 - 1TET O1 2 4.494 2.960 0.756 - 1TET C2 3 4.331 2.924 0.596 - 1TET C3 4 4.196 2.924 0.561 - 1TET C4 5 4.148 2.852 0.451 - 1TET C5 6 4.239 2.782 0.370 - 1TET C6 7 4.185 2.712 0.253 - 1TET C7 8 4.087 2.759 0.168 - 1TET C8 9 4.032 2.676 0.072 - 1TET C9 10 4.065 2.544 0.060 - 1TET O2 11 3.988 2.468 -0.023 - 1TET C10 12 4.029 2.336 -0.051 - 1TET C11 13 4.173 2.499 0.138 - 1TET C12 14 4.232 2.580 0.224 - 1TET C13 15 4.045 2.905 0.164 - 1TET C14 16 4.148 3.003 0.155 - 1TET C15 17 4.114 3.140 0.138 - 1TET C16 18 3.985 3.184 0.119 - 1TET C17 19 3.877 3.086 0.117 - 1TET C18 20 3.911 2.949 0.146 - 1TET C19 21 3.739 3.141 0.112 - 1TET N1 22 3.719 3.221 -0.009 - 1TET C20 23 3.708 3.224 0.241 - 1TET C21 24 4.375 2.783 0.403 - 1TET C22 25 4.425 2.849 0.513 - 1TET H1 26 4.132 2.983 0.627 - 1TET H2 27 4.040 2.852 0.437 - 1TET H3 28 3.947 2.711 0.013 - 1TET H4 29 4.019 2.281 0.043 - 1TET H5 30 4.135 2.335 -0.076 - 1TET H6 31 3.966 2.292 -0.131 - 1TET H7 32 4.208 2.396 0.141 - 1TET H8 33 4.298 2.537 0.299 - 1TET H9 34 4.252 2.984 0.180 - 1TET H10 35 4.196 3.211 0.147 - 1TET H11 36 3.967 3.289 0.099 - 1TET H12 37 3.826 2.881 0.141 - 1TET H13 38 3.669 3.058 0.110 - 1TET H14 39 3.759 3.315 -0.009 - 1TET H15 40 3.751 3.165 0.323 - 1TET H16 41 3.601 3.244 0.256 - 1TET H17 42 3.761 3.318 0.232 - 1TET H18 43 4.444 2.723 0.345 - 1TET H19 44 4.530 2.830 0.532 - 2TET C23 45 3.677 3.172 -0.133 - 2TET O3 46 3.620 3.064 -0.136 - 2TET C24 47 3.665 3.270 -0.244 - 2TET C25 48 3.749 3.386 -0.254 - 2TET C26 49 3.746 3.467 -0.364 - 2TET C27 50 3.661 3.447 -0.470 - 2TET C28 51 3.659 3.541 -0.586 - 2TET C29 52 3.767 3.595 -0.655 - 2TET C30 53 3.742 3.698 -0.742 - 2TET C31 54 3.615 3.755 -0.767 - 2TET O4 55 3.589 3.850 -0.862 - 2TET C32 56 3.691 3.894 -0.950 - 2TET C33 57 3.509 3.698 -0.698 - 2TET C34 58 3.530 3.596 -0.611 - 2TET C35 59 3.900 3.535 -0.652 - 2TET C36 60 3.918 3.400 -0.655 - 2TET C37 61 4.041 3.339 -0.645 - 2TET C38 62 4.154 3.417 -0.637 - 2TET C39 63 4.146 3.554 -0.638 - 2TET C40 64 4.016 3.614 -0.643 - 2TET C41 65 4.272 3.636 -0.639 - 2TET N2 66 4.273 3.721 -0.520 - 2TET C42 67 4.277 3.722 -0.770 - 2TET C43 68 3.572 3.337 -0.463 - 2TET C44 69 3.576 3.249 -0.350 - 2TET H20 70 3.820 3.408 -0.175 - 2TET H21 71 3.811 3.555 -0.368 - 2TET H22 72 3.833 3.725 -0.797 - 2TET H23 73 3.754 3.972 -0.904 - 2TET H24 74 3.641 3.947 -1.031 - 2TET H25 75 3.754 3.807 -0.975 - 2TET H26 76 3.408 3.733 -0.716 - 2TET H27 77 3.446 3.546 -0.564 - 2TET H28 78 3.835 3.333 -0.669 - 2TET H29 79 4.035 3.232 -0.630 - 2TET H30 80 4.250 3.368 -0.637 - 2TET H31 81 4.013 3.722 -0.637 - 2TET H32 82 4.359 3.571 -0.647 - 2TET H33 83 4.185 3.732 -0.470 - 2TET H34 84 4.208 3.805 -0.753 - 2TET H35 85 4.240 3.670 -0.857 - 2TET H36 86 4.378 3.759 -0.796 - 2TET H37 87 3.497 3.308 -0.537 - 2TET H38 88 3.501 3.171 -0.348 - 3TET C45 89 4.379 3.789 -0.470 - 3TET O5 90 4.483 3.797 -0.534 - 3TET C46 91 4.368 3.864 -0.343 - 3TET C47 92 4.251 3.847 -0.269 - 3TET C48 93 4.237 3.910 -0.144 - 3TET C49 94 4.343 3.982 -0.087 - 3TET C50 95 4.332 4.036 0.048 - 3TET C51 96 4.274 3.962 0.157 - 3TET C52 97 4.242 4.031 0.275 - 3TET C53 98 4.276 4.165 0.295 - 3TET O6 99 4.253 4.220 0.421 - 3TET C54 100 4.277 4.363 0.446 - 3TET C55 101 4.337 4.234 0.192 - 3TET C56 102 4.360 4.176 0.068 - 3TET C57 103 4.236 3.821 0.151 - 3TET C58 104 4.335 3.728 0.134 - 3TET C59 105 4.310 3.592 0.163 - 3TET C60 106 4.183 3.549 0.199 - 3TET C61 107 4.078 3.650 0.219 - 3TET C62 108 4.110 3.781 0.190 - 3TET C63 109 3.937 3.614 0.254 - 3TET N3 110 3.836 3.680 0.176 - 3TET C64 111 3.911 3.641 0.398 - 3TET C65 112 4.461 4.001 -0.160 - 3TET C66 113 4.471 3.941 -0.286 - 3TET H39 114 4.176 3.774 -0.298 - 3TET H40 115 4.146 3.893 -0.085 - 3TET H41 116 4.197 3.981 0.359 - 3TET H42 117 4.240 4.430 0.368 - 3TET H43 118 4.384 4.384 0.451 - 3TET H44 119 4.238 4.387 0.546 - 3TET H45 120 4.351 4.342 0.196 - 3TET H46 121 4.386 4.236 -0.020 - 3TET H47 122 4.433 3.768 0.107 - 3TET H48 123 4.396 3.527 0.153 - 3TET H49 124 4.168 3.443 0.214 - 3TET H50 125 4.035 3.856 0.211 - 3TET H51 126 3.929 3.505 0.239 - 3TET H52 127 3.797 3.768 0.212 - 3TET H53 128 3.825 3.585 0.436 - 3TET H54 129 3.899 3.748 0.415 - 3TET H55 130 3.997 3.613 0.460 - 3TET H56 131 4.540 4.057 -0.112 - 3TET H57 132 4.565 3.961 -0.336 - 4TET C67 133 3.757 3.630 0.070 - 4TET O7 134 3.772 3.512 0.051 - 4TET C68 135 3.681 3.716 -0.020 - 4TET C69 136 3.582 3.666 -0.111 - 4TET C70 137 3.513 3.751 -0.198 - 4TET C71 138 3.538 3.892 -0.190 - 4TET C72 139 3.464 3.981 -0.280 - 4TET C73 140 3.419 4.111 -0.238 - 4TET C74 141 3.358 4.198 -0.331 - 4TET C75 142 3.339 4.165 -0.463 - 4TET O8 143 3.278 4.257 -0.544 - 4TET C76 144 3.258 4.222 -0.680 - 4TET C77 145 3.384 4.040 -0.503 - 4TET C78 146 3.448 3.950 -0.416 - 4TET C79 147 3.433 4.162 -0.102 - 4TET C80 148 3.495 4.291 -0.084 - 4TET C81 149 3.521 4.334 0.048 - 4TET C82 150 3.472 4.265 0.156 - 4TET C83 151 3.412 4.138 0.144 - 4TET C84 152 3.400 4.089 0.016 - 4TET C85 153 3.375 4.052 0.262 - 4TET N4 154 3.483 3.953 0.274 - 4TET C86 155 3.240 3.989 0.246 - 4TET C87 156 3.633 3.940 -0.100 - 4TET C88 157 3.703 3.853 -0.016 - 4TET H58 158 3.558 3.560 -0.113 - 4TET H59 159 3.453 3.718 -0.282 - 4TET H60 160 3.314 4.292 -0.301 - 4TET H61 161 3.189 4.139 -0.686 - 4TET H62 162 3.349 4.192 -0.735 - 4TET H63 163 3.201 4.303 -0.726 - 4TET H64 164 3.383 4.008 -0.607 - 4TET H65 165 3.490 3.857 -0.450 - 4TET H66 166 3.527 4.352 -0.167 - 4TET H67 167 3.578 4.426 0.059 - 4TET H68 168 3.493 4.298 0.256 - 4TET H69 169 3.366 3.987 0.002 - 4TET H70 170 3.375 4.119 0.350 - 4TET H71 171 3.491 3.881 0.202 - 4TET H72 172 3.240 3.908 0.174 - 4TET H73 173 3.167 4.061 0.205 - 4TET H74 174 3.209 3.947 0.343 - 4TET H75 175 3.647 4.047 -0.090 - 4TET H76 176 3.782 3.891 0.048 - 5CAP C89 177 4.345 3.112 0.910 - 5CAP O9 178 4.288 3.068 0.786 - 5CAP H77 179 4.426 3.182 0.892 - 5CAP H78 180 4.385 3.027 0.965 - 5CAP H79 181 4.266 3.158 0.969 - 6CAP C90 182 3.858 4.127 0.390 - 6CAP C91 183 3.736 4.113 0.486 - 6CAP C92 184 3.721 4.248 0.550 - 6CAP C93 185 3.762 4.011 0.598 - 6CAP O10 186 3.608 4.090 0.423 - 6CAP C94 187 3.596 3.982 0.344 - 6CAP O11 188 3.686 3.903 0.318 - 6CAP H80 189 3.827 4.182 0.301 - 6CAP H81 190 3.891 4.027 0.358 - 6CAP H82 191 3.943 4.180 0.434 - 6CAP H83 192 3.640 4.250 0.622 - 6CAP H84 193 3.697 4.323 0.473 - 6CAP H85 194 3.815 4.281 0.596 - 6CAP H86 195 3.759 3.909 0.557 - 6CAP H87 196 3.855 4.033 0.651 - 6CAP H88 197 3.685 4.025 0.675 - 4.34245 4.34245 4.34245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112000.0 - 197 - 1TET C1 1 4.422 2.908 0.584 - 1TET O1 2 4.529 2.857 0.598 - 1TET C2 3 4.326 2.842 0.495 - 1TET C3 4 4.186 2.873 0.494 - 1TET C4 5 4.099 2.826 0.402 - 1TET C5 6 4.150 2.729 0.312 - 1TET C6 7 4.056 2.671 0.214 - 1TET C7 8 3.979 2.741 0.121 - 1TET C8 9 3.886 2.671 0.035 - 1TET C9 10 3.869 2.533 0.052 - 1TET O2 11 3.781 2.469 -0.025 - 1TET C10 12 3.704 2.361 0.037 - 1TET C11 13 3.953 2.468 0.145 - 1TET C12 14 4.049 2.532 0.218 - 1TET C13 15 3.987 2.885 0.100 - 1TET C14 16 4.105 2.939 0.063 - 1TET C15 17 4.115 3.081 0.057 - 1TET C16 18 4.009 3.159 0.082 - 1TET C17 19 3.882 3.102 0.103 - 1TET C18 20 3.868 2.965 0.110 - 1TET C19 21 3.750 3.185 0.108 - 1TET N1 22 3.740 3.272 -0.009 - 1TET C20 23 3.741 3.276 0.234 - 1TET C21 24 4.280 2.688 0.310 - 1TET C22 25 4.368 2.740 0.406 - 1TET H1 26 4.150 2.952 0.559 - 1TET H2 27 3.993 2.854 0.398 - 1TET H3 28 3.821 2.723 -0.033 - 1TET H4 29 3.598 2.370 0.006 - 1TET H5 30 3.695 2.363 0.147 - 1TET H6 31 3.747 2.265 0.009 - 1TET H7 32 3.961 2.360 0.151 - 1TET H8 33 4.114 2.472 0.282 - 1TET H9 34 4.192 2.877 0.043 - 1TET H10 35 4.208 3.132 0.034 - 1TET H11 36 4.013 3.267 0.077 - 1TET H12 37 3.771 2.915 0.120 - 1TET H13 38 3.668 3.114 0.117 - 1TET H14 39 3.799 3.355 -0.015 - 1TET H15 40 3.752 3.219 0.326 - 1TET H16 41 3.651 3.341 0.234 - 1TET H17 42 3.826 3.345 0.227 - 1TET H18 43 4.310 2.609 0.241 - 1TET H19 44 4.474 2.717 0.414 - 2TET C23 45 3.677 3.231 -0.121 - 2TET O3 46 3.600 3.135 -0.114 - 2TET C24 47 3.687 3.313 -0.252 - 2TET C25 48 3.779 3.423 -0.257 - 2TET C26 49 3.797 3.493 -0.380 - 2TET C27 50 3.714 3.453 -0.494 - 2TET C28 51 3.727 3.520 -0.624 - 2TET C29 52 3.845 3.557 -0.690 - 2TET C30 53 3.839 3.621 -0.812 - 2TET C31 54 3.716 3.675 -0.859 - 2TET O4 55 3.706 3.747 -0.975 - 2TET C32 56 3.741 3.675 -1.095 - 2TET C33 57 3.598 3.643 -0.786 - 2TET C34 58 3.605 3.566 -0.673 - 2TET C35 59 3.984 3.515 -0.642 - 2TET C36 60 4.010 3.389 -0.591 - 2TET C37 61 4.142 3.353 -0.557 - 2TET C38 62 4.246 3.449 -0.569 - 2TET C39 63 4.224 3.578 -0.620 - 2TET C40 64 4.091 3.608 -0.657 - 2TET C41 65 4.334 3.680 -0.629 - 2TET N2 66 4.314 3.769 -0.517 - 2TET C42 67 4.344 3.743 -0.766 - 2TET C43 68 3.628 3.350 -0.479 - 2TET C44 69 3.617 3.270 -0.358 - 2TET H20 70 3.832 3.457 -0.170 - 2TET H21 71 3.861 3.579 -0.395 - 2TET H22 72 3.927 3.645 -0.872 - 2TET H23 73 3.849 3.686 -1.108 - 2TET H24 74 3.696 3.731 -1.177 - 2TET H25 75 3.710 3.570 -1.100 - 2TET H26 76 3.498 3.668 -0.818 - 2TET H27 77 3.510 3.542 -0.628 - 2TET H28 78 3.933 3.315 -0.584 - 2TET H29 79 4.164 3.253 -0.520 - 2TET H30 80 4.345 3.422 -0.539 - 2TET H31 81 4.056 3.704 -0.691 - 2TET H32 82 4.428 3.628 -0.611 - 2TET H33 83 4.219 3.780 -0.482 - 2TET H34 84 4.425 3.816 -0.764 - 2TET H35 85 4.255 3.800 -0.790 - 2TET H36 86 4.364 3.672 -0.847 - 2TET H37 87 3.566 3.317 -0.562 - 2TET H38 88 3.554 3.183 -0.347 - 3TET C45 89 4.413 3.840 -0.455 - 3TET O5 90 4.530 3.830 -0.495 - 3TET C46 91 4.389 3.911 -0.326 - 3TET C47 92 4.262 3.903 -0.265 - 3TET C48 93 4.238 3.982 -0.156 - 3TET C49 94 4.332 4.064 -0.098 - 3TET C50 95 4.295 4.139 0.014 - 3TET C51 96 4.252 4.074 0.133 - 3TET C52 97 4.213 4.152 0.242 - 3TET C53 98 4.218 4.292 0.238 - 3TET O6 99 4.194 4.363 0.359 - 3TET C54 100 4.259 4.486 0.389 - 3TET C55 101 4.266 4.357 0.124 - 3TET C56 102 4.297 4.279 0.010 - 3TET C57 103 4.245 3.926 0.157 - 3TET C58 104 4.356 3.846 0.126 - 3TET C59 105 4.349 3.702 0.144 - 3TET C60 106 4.239 3.639 0.193 - 3TET C61 107 4.127 3.716 0.232 - 3TET C62 108 4.127 3.857 0.210 - 3TET C63 109 4.003 3.644 0.286 - 3TET N3 110 3.883 3.698 0.221 - 3TET C64 111 3.992 3.666 0.436 - 3TET C65 112 4.457 4.073 -0.159 - 3TET C66 113 4.488 3.995 -0.271 - 3TET H39 114 4.175 3.847 -0.299 - 3TET H40 115 4.142 3.976 -0.106 - 3TET H41 116 4.172 4.098 0.326 - 3TET H42 117 4.222 4.572 0.333 - 3TET H43 118 4.365 4.470 0.369 - 3TET H44 119 4.252 4.504 0.498 - 3TET H45 120 4.276 4.465 0.123 - 3TET H46 121 4.326 4.329 -0.082 - 3TET H47 122 4.450 3.892 0.099 - 3TET H48 123 4.431 3.635 0.122 - 3TET H49 124 4.230 3.533 0.219 - 3TET H50 125 4.041 3.922 0.228 - 3TET H51 126 4.015 3.537 0.267 - 3TET H52 127 3.843 3.783 0.260 - 3TET H53 128 3.990 3.772 0.459 - 3TET H54 129 4.076 3.621 0.491 - 3TET H55 130 3.907 3.617 0.483 - 3TET H56 131 4.536 4.139 -0.124 - 3TET H57 132 4.586 4.001 -0.316 - 4TET C67 133 3.824 3.642 0.111 - 4TET O7 134 3.869 3.537 0.065 - 4TET C68 135 3.717 3.716 0.045 - 4TET C69 136 3.610 3.650 -0.017 - 4TET C70 137 3.518 3.725 -0.095 - 4TET C71 138 3.522 3.866 -0.111 - 4TET C72 139 3.426 3.930 -0.204 - 4TET C73 140 3.353 4.046 -0.173 - 4TET C74 141 3.264 4.098 -0.272 - 4TET C75 142 3.256 4.043 -0.401 - 4TET O8 143 3.166 4.105 -0.486 - 4TET C76 144 3.172 4.074 -0.624 - 4TET C77 145 3.323 3.923 -0.429 - 4TET C78 146 3.406 3.863 -0.334 - 4TET C79 147 3.363 4.122 -0.049 - 4TET C80 148 3.368 4.260 -0.052 - 4TET C81 149 3.373 4.332 0.066 - 4TET C82 150 3.403 4.263 0.185 - 4TET C83 151 3.395 4.125 0.191 - 4TET C84 152 3.365 4.050 0.074 - 4TET C85 153 3.421 4.051 0.323 - 4TET N4 154 3.541 3.974 0.307 - 4TET C86 155 3.313 3.955 0.364 - 4TET C87 156 3.627 3.926 -0.052 - 4TET C88 157 3.714 3.854 0.026 - 4TET H58 158 3.599 3.543 -0.003 - 4TET H59 159 3.445 3.666 -0.150 - 4TET H60 160 3.204 4.187 -0.260 - 4TET H61 161 3.107 4.138 -0.684 - 4TET H62 162 3.142 3.970 -0.641 - 4TET H63 163 3.271 4.105 -0.658 - 4TET H64 164 3.310 3.878 -0.528 - 4TET H65 165 3.448 3.765 -0.350 - 4TET H66 166 3.355 4.317 -0.144 - 4TET H67 167 3.376 4.441 0.072 - 4TET H68 168 3.424 4.323 0.273 - 4TET H69 169 3.360 3.942 0.073 - 4TET H70 170 3.425 4.121 0.408 - 4TET H71 171 3.555 3.911 0.228 - 4TET H72 172 3.279 3.897 0.277 - 4TET H73 173 3.220 3.998 0.399 - 4TET H74 174 3.333 3.882 0.443 - 4TET H75 175 3.640 4.031 -0.074 - 4TET H76 176 3.788 3.917 0.076 - 5CAP C89 177 4.470 3.082 0.732 - 5CAP O9 178 4.372 3.009 0.656 - 5CAP H77 179 4.429 3.171 0.781 - 5CAP H78 180 4.546 3.124 0.666 - 5CAP H79 181 4.518 3.015 0.804 - 6CAP C90 182 3.835 4.005 0.622 - 6CAP C91 183 3.781 4.133 0.547 - 6CAP C92 184 3.897 4.200 0.463 - 6CAP C93 185 3.742 4.234 0.657 - 6CAP O10 186 3.662 4.108 0.463 - 6CAP C94 187 3.661 4.007 0.373 - 6CAP O11 188 3.761 3.949 0.333 - 6CAP H80 189 3.875 3.939 0.545 - 6CAP H81 190 3.757 3.942 0.666 - 6CAP H82 191 3.919 4.027 0.688 - 6CAP H83 192 3.949 4.126 0.402 - 6CAP H84 193 3.976 4.245 0.522 - 6CAP H85 194 3.861 4.283 0.402 - 6CAP H86 195 3.715 4.328 0.610 - 6CAP H87 196 3.662 4.193 0.719 - 6CAP H88 197 3.829 4.254 0.721 - 4.33839 4.33839 4.33839 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116000.0 - 197 - 1TET C1 1 4.246 3.000 0.745 - 1TET O1 2 4.147 3.056 0.790 - 1TET C2 3 4.229 2.913 0.626 - 1TET C3 4 4.100 2.896 0.576 - 1TET C4 5 4.083 2.820 0.461 - 1TET C5 6 4.187 2.764 0.392 - 1TET C6 7 4.155 2.691 0.264 - 1TET C7 8 4.095 2.749 0.150 - 1TET C8 9 4.063 2.664 0.040 - 1TET C9 10 4.081 2.525 0.046 - 1TET O2 11 4.040 2.448 -0.055 - 1TET C10 12 4.095 2.318 -0.088 - 1TET C11 13 4.134 2.472 0.162 - 1TET C12 14 4.171 2.549 0.271 - 1TET C13 15 4.066 2.892 0.143 - 1TET C14 16 4.167 2.988 0.160 - 1TET C15 17 4.136 3.125 0.158 - 1TET C16 18 4.004 3.168 0.134 - 1TET C17 19 3.900 3.071 0.122 - 1TET C18 20 3.935 2.934 0.124 - 1TET C19 21 3.757 3.105 0.105 - 1TET N1 22 3.730 3.189 -0.013 - 1TET C20 23 3.710 3.187 0.221 - 1TET C21 24 4.318 2.784 0.438 - 1TET C22 25 4.337 2.858 0.559 - 1TET H1 26 4.009 2.935 0.621 - 1TET H2 27 3.984 2.806 0.420 - 1TET H3 28 4.014 2.709 -0.047 - 1TET H4 29 4.029 2.239 -0.052 - 1TET H5 30 4.193 2.302 -0.045 - 1TET H6 31 4.102 2.304 -0.196 - 1TET H7 32 4.153 2.365 0.175 - 1TET H8 33 4.224 2.512 0.359 - 1TET H9 34 4.269 2.955 0.173 - 1TET H10 35 4.213 3.200 0.174 - 1TET H11 36 3.977 3.274 0.127 - 1TET H12 37 3.855 2.860 0.123 - 1TET H13 38 3.690 3.019 0.099 - 1TET H14 39 3.753 3.288 -0.007 - 1TET H15 40 3.605 3.217 0.205 - 1TET H16 41 3.767 3.280 0.226 - 1TET H17 42 3.726 3.136 0.316 - 1TET H18 43 4.409 2.753 0.388 - 1TET H19 44 4.440 2.873 0.585 - 2TET C23 45 3.674 3.144 -0.129 - 2TET O3 46 3.637 3.026 -0.146 - 2TET C24 47 3.655 3.238 -0.233 - 2TET C25 48 3.740 3.354 -0.251 - 2TET C26 49 3.718 3.442 -0.357 - 2TET C27 50 3.611 3.421 -0.449 - 2TET C28 51 3.590 3.518 -0.563 - 2TET C29 52 3.692 3.578 -0.646 - 2TET C30 53 3.663 3.671 -0.748 - 2TET C31 54 3.529 3.706 -0.771 - 2TET O4 55 3.478 3.800 -0.849 - 2TET C32 56 3.570 3.851 -0.945 - 2TET C33 57 3.431 3.648 -0.680 - 2TET C34 58 3.456 3.560 -0.587 - 2TET C35 59 3.833 3.540 -0.642 - 2TET C36 60 3.885 3.407 -0.626 - 2TET C37 61 4.024 3.379 -0.618 - 2TET C38 62 4.114 3.482 -0.623 - 2TET C39 63 4.073 3.618 -0.634 - 2TET C40 64 3.937 3.641 -0.641 - 2TET C41 65 4.173 3.731 -0.641 - 2TET N2 66 4.175 3.796 -0.512 - 2TET C42 67 4.142 3.829 -0.748 - 2TET C43 68 3.526 3.312 -0.423 - 2TET C44 69 3.543 3.217 -0.323 - 2TET H20 70 3.826 3.370 -0.186 - 2TET H21 71 3.786 3.527 -0.367 - 2TET H22 72 3.747 3.709 -0.806 - 2TET H23 73 3.506 3.913 -1.008 - 2TET H24 74 3.609 3.766 -1.002 - 2TET H25 75 3.646 3.911 -0.894 - 2TET H26 76 3.328 3.682 -0.677 - 2TET H27 77 3.376 3.516 -0.529 - 2TET H28 78 3.818 3.321 -0.622 - 2TET H29 79 4.056 3.276 -0.603 - 2TET H30 80 4.222 3.467 -0.625 - 2TET H31 81 3.908 3.746 -0.649 - 2TET H32 82 4.273 3.687 -0.650 - 2TET H33 83 4.102 3.767 -0.446 - 2TET H34 84 4.042 3.872 -0.739 - 2TET H35 85 4.133 3.785 -0.847 - 2TET H36 86 4.218 3.906 -0.753 - 2TET H37 87 3.433 3.299 -0.478 - 2TET H38 88 3.479 3.131 -0.313 - 3TET C45 89 4.281 3.870 -0.456 - 3TET O5 90 4.377 3.897 -0.529 - 3TET C46 91 4.281 3.926 -0.324 - 3TET C47 92 4.172 3.903 -0.237 - 3TET C48 93 4.175 3.950 -0.109 - 3TET C49 94 4.282 4.025 -0.058 - 3TET C50 95 4.275 4.087 0.074 - 3TET C51 96 4.235 4.012 0.190 - 3TET C52 97 4.216 4.080 0.315 - 3TET C53 98 4.250 4.216 0.329 - 3TET O6 99 4.240 4.278 0.456 - 3TET C54 100 4.244 4.422 0.456 - 3TET C55 101 4.301 4.282 0.218 - 3TET C56 102 4.315 4.219 0.092 - 3TET C57 103 4.215 3.864 0.181 - 3TET C58 104 4.325 3.788 0.150 - 3TET C59 105 4.314 3.654 0.158 - 3TET C60 106 4.196 3.595 0.200 - 3TET C61 107 4.084 3.667 0.240 - 3TET C62 108 4.102 3.803 0.234 - 3TET C63 109 3.955 3.596 0.278 - 3TET N3 110 3.842 3.655 0.206 - 3TET C64 111 3.922 3.604 0.428 - 3TET C65 112 4.394 4.046 -0.142 - 3TET C66 113 4.389 3.997 -0.276 - 3TET H39 114 4.085 3.846 -0.267 - 3TET H40 115 4.093 3.936 -0.039 - 3TET H41 116 4.169 4.029 0.398 - 3TET H42 117 4.345 4.452 0.429 - 3TET H43 118 4.219 4.455 0.556 - 3TET H44 119 4.169 4.456 0.383 - 3TET H45 120 4.329 4.387 0.229 - 3TET H46 121 4.359 4.281 0.015 - 3TET H47 122 4.418 3.830 0.113 - 3TET H48 123 4.397 3.591 0.126 - 3TET H49 124 4.194 3.489 0.224 - 3TET H50 125 4.027 3.864 0.284 - 3TET H51 126 3.968 3.491 0.249 - 3TET H52 127 3.834 3.756 0.212 - 3TET H53 128 3.893 3.706 0.452 - 3TET H54 129 4.004 3.576 0.494 - 3TET H55 130 3.838 3.539 0.456 - 3TET H56 131 4.479 4.097 -0.101 - 3TET H57 132 4.474 4.011 -0.342 - 4TET C67 133 3.794 3.597 0.087 - 4TET O7 134 3.792 3.476 0.070 - 4TET C68 135 3.746 3.686 -0.018 - 4TET C69 136 3.647 3.647 -0.108 - 4TET C70 137 3.593 3.742 -0.198 - 4TET C71 138 3.642 3.876 -0.206 - 4TET C72 139 3.586 3.967 -0.316 - 4TET C73 140 3.549 4.112 -0.295 - 4TET C74 141 3.522 4.184 -0.413 - 4TET C75 142 3.512 4.126 -0.537 - 4TET O8 143 3.486 4.211 -0.642 - 4TET C76 144 3.440 4.160 -0.768 - 4TET C77 145 3.536 3.991 -0.551 - 4TET C78 146 3.570 3.912 -0.444 - 4TET C79 147 3.549 4.171 -0.163 - 4TET C80 148 3.586 4.304 -0.143 - 4TET C81 149 3.562 4.368 -0.025 - 4TET C82 150 3.524 4.296 0.088 - 4TET C83 151 3.492 4.155 0.077 - 4TET C84 152 3.502 4.100 -0.048 - 4TET C85 153 3.465 4.065 0.197 - 4TET N4 154 3.577 3.970 0.212 - 4TET C86 155 3.339 3.983 0.181 - 4TET C87 156 3.745 3.909 -0.118 - 4TET C88 157 3.794 3.819 -0.021 - 4TET H58 158 3.601 3.549 -0.107 - 4TET H59 159 3.524 3.710 -0.274 - 4TET H60 160 3.499 4.290 -0.404 - 4TET H61 161 3.410 4.241 -0.835 - 4TET H62 162 3.361 4.085 -0.765 - 4TET H63 163 3.527 4.113 -0.814 - 4TET H64 164 3.525 3.945 -0.649 - 4TET H65 165 3.589 3.806 -0.461 - 4TET H66 166 3.610 4.365 -0.230 - 4TET H67 167 3.576 4.476 -0.024 - 4TET H68 168 3.517 4.346 0.185 - 4TET H69 169 3.467 3.997 -0.058 - 4TET H70 170 3.450 4.126 0.287 - 4TET H71 171 3.601 3.919 0.127 - 4TET H72 172 3.257 4.052 0.154 - 4TET H73 173 3.312 3.933 0.275 - 4TET H74 174 3.345 3.901 0.109 - 4TET H75 175 3.789 4.008 -0.115 - 4TET H76 176 3.875 3.844 0.046 - 5CAP C89 177 4.379 3.066 0.929 - 5CAP O9 178 4.368 3.000 0.802 - 5CAP H77 179 4.357 3.172 0.919 - 5CAP H78 180 4.483 3.056 0.961 - 5CAP H79 181 4.319 3.011 1.003 - 6CAP C90 182 3.711 4.228 0.581 - 6CAP C91 183 3.756 4.100 0.506 - 6CAP C92 184 3.749 3.984 0.609 - 6CAP C93 185 3.893 4.119 0.455 - 6CAP O10 186 3.654 4.077 0.403 - 6CAP C94 187 3.678 3.987 0.303 - 6CAP O11 188 3.771 3.910 0.297 - 6CAP H80 189 3.768 4.240 0.675 - 6CAP H81 190 3.604 4.225 0.604 - 6CAP H82 191 3.740 4.315 0.521 - 6CAP H83 192 3.650 3.948 0.639 - 6CAP H84 193 3.805 4.006 0.702 - 6CAP H85 194 3.791 3.895 0.561 - 6CAP H86 195 3.944 4.025 0.436 - 6CAP H87 196 3.895 4.171 0.359 - 6CAP H88 197 3.950 4.174 0.531 - 4.32445 4.32445 4.32445 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118000.0 - 197 - 1TET C1 1 4.305 2.880 0.740 - 1TET O1 2 4.422 2.857 0.771 - 1TET C2 3 4.276 2.831 0.602 - 1TET C3 4 4.373 2.777 0.517 - 1TET C4 5 4.335 2.746 0.386 - 1TET C5 6 4.197 2.749 0.339 - 1TET C6 7 4.155 2.703 0.205 - 1TET C7 8 4.098 2.788 0.112 - 1TET C8 9 4.059 2.738 -0.012 - 1TET C9 10 4.079 2.609 -0.045 - 1TET O2 11 4.029 2.570 -0.168 - 1TET C10 12 4.021 2.429 -0.194 - 1TET C11 13 4.161 2.527 0.038 - 1TET C12 14 4.195 2.568 0.167 - 1TET C13 15 4.067 2.931 0.141 - 1TET C14 16 4.166 3.033 0.140 - 1TET C15 17 4.128 3.168 0.153 - 1TET C16 18 3.995 3.207 0.154 - 1TET C17 19 3.894 3.113 0.148 - 1TET C18 20 3.934 2.977 0.135 - 1TET C19 21 3.745 3.143 0.146 - 1TET N1 22 3.713 3.234 0.036 - 1TET C20 23 3.694 3.217 0.271 - 1TET C21 24 4.097 2.802 0.428 - 1TET C22 25 4.139 2.846 0.555 - 1TET H1 26 4.477 2.761 0.543 - 1TET H2 27 4.410 2.696 0.327 - 1TET H3 28 4.010 2.806 -0.080 - 1TET H4 29 3.981 2.382 -0.103 - 1TET H5 30 4.120 2.389 -0.215 - 1TET H6 31 3.953 2.404 -0.276 - 1TET H7 32 4.191 2.426 0.008 - 1TET H8 33 4.236 2.491 0.232 - 1TET H9 34 4.271 3.007 0.130 - 1TET H10 35 4.205 3.244 0.159 - 1TET H11 36 3.961 3.309 0.167 - 1TET H12 37 3.856 2.903 0.126 - 1TET H13 38 3.681 3.055 0.141 - 1TET H14 39 3.753 3.328 0.042 - 1TET H15 40 3.744 3.312 0.289 - 1TET H16 41 3.713 3.159 0.362 - 1TET H17 42 3.586 3.230 0.269 - 1TET H18 43 3.995 2.806 0.392 - 1TET H19 44 4.065 2.893 0.620 - 2TET C23 45 3.642 3.196 -0.077 - 2TET O3 46 3.575 3.098 -0.077 - 2TET C24 47 3.638 3.274 -0.205 - 2TET C25 48 3.728 3.377 -0.231 - 2TET C26 49 3.725 3.454 -0.345 - 2TET C27 50 3.629 3.424 -0.447 - 2TET C28 51 3.619 3.510 -0.566 - 2TET C29 52 3.727 3.563 -0.645 - 2TET C30 53 3.699 3.638 -0.758 - 2TET C31 54 3.565 3.663 -0.802 - 2TET O4 55 3.519 3.736 -0.907 - 2TET C32 56 3.612 3.802 -0.987 - 2TET C33 57 3.466 3.613 -0.722 - 2TET C34 58 3.487 3.538 -0.600 - 2TET C35 59 3.860 3.532 -0.617 - 2TET C36 60 3.903 3.396 -0.610 - 2TET C37 61 4.038 3.361 -0.593 - 2TET C38 62 4.135 3.468 -0.590 - 2TET C39 63 4.093 3.603 -0.607 - 2TET C40 64 3.957 3.635 -0.617 - 2TET C41 65 4.208 3.707 -0.610 - 2TET N2 66 4.189 3.783 -0.487 - 2TET C42 67 4.204 3.792 -0.734 - 2TET C43 68 3.542 3.314 -0.431 - 2TET C44 69 3.548 3.241 -0.310 - 2TET H20 70 3.805 3.401 -0.158 - 2TET H21 71 3.792 3.538 -0.362 - 2TET H22 72 3.779 3.675 -0.822 - 2TET H23 73 3.667 3.873 -0.925 - 2TET H24 74 3.563 3.854 -1.071 - 2TET H25 75 3.681 3.732 -1.036 - 2TET H26 76 3.362 3.626 -0.751 - 2TET H27 77 3.401 3.508 -0.541 - 2TET H28 78 3.839 3.308 -0.618 - 2TET H29 79 4.070 3.259 -0.575 - 2TET H30 80 4.239 3.441 -0.574 - 2TET H31 81 3.922 3.738 -0.611 - 2TET H32 82 4.305 3.657 -0.603 - 2TET H33 83 4.100 3.783 -0.439 - 2TET H34 84 4.299 3.845 -0.746 - 2TET H35 85 4.127 3.869 -0.740 - 2TET H36 86 4.196 3.734 -0.827 - 2TET H37 87 3.468 3.281 -0.504 - 2TET H38 88 3.470 3.169 -0.294 - 3TET C45 89 4.298 3.839 -0.424 - 3TET O5 90 4.405 3.846 -0.490 - 3TET C46 91 4.296 3.901 -0.288 - 3TET C47 92 4.406 3.971 -0.238 - 3TET C48 93 4.401 4.034 -0.112 - 3TET C49 94 4.296 4.012 -0.024 - 3TET C50 95 4.288 4.072 0.109 - 3TET C51 96 4.254 4.001 0.228 - 3TET C52 97 4.245 4.079 0.345 - 3TET C53 98 4.275 4.212 0.355 - 3TET O6 99 4.269 4.279 0.471 - 3TET C54 100 4.315 4.213 0.590 - 3TET C55 101 4.311 4.281 0.237 - 3TET C56 102 4.311 4.215 0.114 - 3TET C57 103 4.217 3.860 0.230 - 3TET C58 104 4.312 3.767 0.191 - 3TET C59 105 4.286 3.634 0.200 - 3TET C60 106 4.161 3.586 0.249 - 3TET C61 107 4.063 3.675 0.278 - 3TET C62 108 4.089 3.811 0.268 - 3TET C63 109 3.925 3.614 0.323 - 3TET N3 110 3.832 3.681 0.236 - 3TET C64 111 3.894 3.647 0.475 - 3TET C65 112 4.186 3.933 -0.072 - 3TET C66 113 4.185 3.876 -0.203 - 3TET H39 114 4.494 3.982 -0.301 - 3TET H40 115 4.488 4.093 -0.087 - 3TET H41 116 4.204 4.024 0.429 - 3TET H42 117 4.228 4.173 0.642 - 3TET H43 118 4.366 4.290 0.647 - 3TET H44 119 4.388 4.133 0.569 - 3TET H45 120 4.342 4.385 0.239 - 3TET H46 121 4.345 4.259 0.021 - 3TET H47 122 4.404 3.802 0.146 - 3TET H48 123 4.368 3.574 0.163 - 3TET H49 124 4.140 3.478 0.256 - 3TET H50 125 4.016 3.886 0.292 - 3TET H51 126 3.920 3.506 0.309 - 3TET H52 127 3.823 3.782 0.248 - 3TET H53 128 3.965 3.588 0.534 - 3TET H54 129 3.794 3.612 0.503 - 3TET H55 130 3.899 3.754 0.494 - 3TET H56 131 4.104 3.910 -0.006 - 3TET H57 132 4.100 3.812 -0.219 - 4TET C67 133 3.778 3.622 0.126 - 4TET O7 134 3.781 3.498 0.104 - 4TET C68 135 3.720 3.702 0.019 - 4TET C69 136 3.612 3.660 -0.059 - 4TET C70 137 3.557 3.728 -0.165 - 4TET C71 138 3.598 3.858 -0.188 - 4TET C72 139 3.529 3.936 -0.289 - 4TET C73 140 3.484 4.075 -0.280 - 4TET C74 141 3.410 4.137 -0.385 - 4TET C75 142 3.381 4.063 -0.503 - 4TET O8 143 3.328 4.130 -0.611 - 4TET C76 144 3.298 4.062 -0.738 - 4TET C77 145 3.421 3.929 -0.514 - 4TET C78 146 3.500 3.869 -0.413 - 4TET C79 147 3.507 4.151 -0.163 - 4TET C80 148 3.563 4.281 -0.168 - 4TET C81 149 3.576 4.361 -0.050 - 4TET C82 150 3.536 4.302 0.069 - 4TET C83 151 3.490 4.170 0.079 - 4TET C84 152 3.467 4.095 -0.040 - 4TET C85 153 3.464 4.101 0.207 - 4TET N4 154 3.583 4.017 0.227 - 4TET C86 155 3.343 4.010 0.207 - 4TET C87 156 3.699 3.913 -0.107 - 4TET C88 157 3.756 3.834 -0.003 - 4TET H58 158 3.572 3.565 -0.026 - 4TET H59 159 3.485 3.669 -0.222 - 4TET H60 160 3.370 4.235 -0.362 - 4TET H61 161 3.238 4.122 -0.807 - 4TET H62 162 3.231 3.980 -0.712 - 4TET H63 163 3.386 4.033 -0.797 - 4TET H64 164 3.404 3.868 -0.601 - 4TET H65 165 3.530 3.766 -0.416 - 4TET H66 166 3.589 4.323 -0.265 - 4TET H67 167 3.615 4.462 -0.052 - 4TET H68 168 3.535 4.359 0.162 - 4TET H69 169 3.416 4.000 -0.050 - 4TET H70 170 3.455 4.178 0.284 - 4TET H71 171 3.588 3.934 0.168 - 4TET H72 172 3.326 3.960 0.303 - 4TET H73 173 3.365 3.932 0.133 - 4TET H74 174 3.254 4.065 0.173 - 4TET H75 175 3.727 4.017 -0.124 - 4TET H76 176 3.835 3.871 0.062 - 5CAP C89 177 4.249 2.983 0.944 - 5CAP O9 178 4.211 2.937 0.817 - 5CAP H77 179 4.178 3.055 0.988 - 5CAP H78 180 4.346 3.032 0.945 - 5CAP H79 181 4.254 2.898 1.013 - 6CAP C90 182 3.907 4.141 0.516 - 6CAP C91 183 3.834 4.216 0.401 - 6CAP C92 184 3.924 4.229 0.273 - 6CAP C93 185 3.807 4.360 0.442 - 6CAP O10 186 3.707 4.149 0.377 - 6CAP C94 187 3.696 4.041 0.300 - 6CAP O11 188 3.780 3.955 0.291 - 6CAP H80 189 3.999 4.196 0.538 - 6CAP H81 190 3.944 4.044 0.483 - 6CAP H82 191 3.848 4.135 0.607 - 6CAP H83 192 3.933 4.140 0.210 - 6CAP H84 193 4.022 4.268 0.305 - 6CAP H85 194 3.876 4.296 0.200 - 6CAP H86 195 3.740 4.355 0.528 - 6CAP H87 196 3.900 4.410 0.473 - 6CAP H88 197 3.758 4.410 0.358 - 4.32607 4.32607 4.32607 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120000.0 - 197 - 1TET C1 1 3.672 2.642 0.521 - 1TET O1 2 3.610 2.546 0.478 - 1TET C2 3 3.797 2.667 0.452 - 1TET C3 4 3.834 2.585 0.345 - 1TET C4 5 3.958 2.605 0.278 - 1TET C5 6 4.045 2.715 0.314 - 1TET C6 7 4.181 2.734 0.253 - 1TET C7 8 4.228 2.866 0.216 - 1TET C8 9 4.360 2.877 0.159 - 1TET C9 10 4.444 2.766 0.150 - 1TET O2 11 4.575 2.792 0.117 - 1TET C10 12 4.671 2.685 0.145 - 1TET C11 13 4.391 2.639 0.186 - 1TET C12 14 4.265 2.619 0.223 - 1TET C13 15 4.155 2.991 0.229 - 1TET C14 16 4.204 3.109 0.280 - 1TET C15 17 4.130 3.222 0.278 - 1TET C16 18 4.000 3.220 0.217 - 1TET C17 19 3.946 3.104 0.159 - 1TET C18 20 4.028 2.991 0.169 - 1TET C19 21 3.805 3.097 0.107 - 1TET N1 22 3.785 3.198 0.009 - 1TET C20 23 3.708 3.107 0.226 - 1TET C21 24 3.999 2.801 0.420 - 1TET C22 25 3.877 2.778 0.481 - 1TET H1 26 3.773 2.503 0.309 - 1TET H2 27 3.994 2.533 0.205 - 1TET H3 28 4.392 2.978 0.137 - 1TET H4 29 4.650 2.639 0.242 - 1TET H5 30 4.772 2.727 0.152 - 1TET H6 31 4.665 2.607 0.069 - 1TET H7 32 4.453 2.550 0.180 - 1TET H8 33 4.224 2.521 0.244 - 1TET H9 34 4.303 3.116 0.326 - 1TET H10 35 4.158 3.320 0.317 - 1TET H11 36 3.939 3.308 0.207 - 1TET H12 37 3.995 2.895 0.129 - 1TET H13 38 3.788 3.000 0.059 - 1TET H14 39 3.848 3.276 -0.006 - 1TET H15 40 3.736 3.188 0.293 - 1TET H16 41 3.706 3.013 0.282 - 1TET H17 42 3.605 3.121 0.194 - 1TET H18 43 4.064 2.881 0.454 - 1TET H19 44 3.849 2.849 0.559 - 2TET C23 45 3.676 3.193 -0.082 - 2TET O3 46 3.593 3.100 -0.066 - 2TET C24 47 3.667 3.275 -0.203 - 2TET C25 48 3.742 3.395 -0.216 - 2TET C26 49 3.717 3.478 -0.328 - 2TET C27 50 3.632 3.443 -0.429 - 2TET C28 51 3.606 3.536 -0.543 - 2TET C29 52 3.717 3.595 -0.619 - 2TET C30 53 3.690 3.700 -0.710 - 2TET C31 54 3.561 3.754 -0.730 - 2TET O4 55 3.549 3.866 -0.812 - 2TET C32 56 3.425 3.920 -0.859 - 2TET C33 57 3.458 3.682 -0.666 - 2TET C34 58 3.477 3.575 -0.579 - 2TET C35 59 3.856 3.529 -0.620 - 2TET C36 60 3.873 3.392 -0.641 - 2TET C37 61 3.999 3.335 -0.653 - 2TET C38 62 4.115 3.418 -0.652 - 2TET C39 63 4.098 3.560 -0.638 - 2TET C40 64 3.967 3.614 -0.621 - 2TET C41 65 4.230 3.645 -0.625 - 2TET N2 66 4.232 3.735 -0.512 - 2TET C42 67 4.237 3.711 -0.761 - 2TET C43 68 3.558 3.324 -0.422 - 2TET C44 69 3.576 3.242 -0.310 - 2TET H20 70 3.815 3.424 -0.142 - 2TET H21 71 3.764 3.576 -0.327 - 2TET H22 72 3.770 3.748 -0.767 - 2TET H23 73 3.443 3.978 -0.949 - 2TET H24 74 3.388 3.988 -0.782 - 2TET H25 75 3.348 3.842 -0.867 - 2TET H26 76 3.358 3.720 -0.682 - 2TET H27 77 3.401 3.537 -0.512 - 2TET H28 78 3.787 3.327 -0.647 - 2TET H29 79 4.018 3.231 -0.674 - 2TET H30 80 4.212 3.376 -0.678 - 2TET H31 81 3.950 3.722 -0.623 - 2TET H32 82 4.313 3.573 -0.621 - 2TET H33 83 4.141 3.764 -0.477 - 2TET H34 84 4.340 3.745 -0.776 - 2TET H35 85 4.166 3.793 -0.774 - 2TET H36 86 4.220 3.629 -0.831 - 2TET H37 87 3.482 3.310 -0.498 - 2TET H38 88 3.507 3.161 -0.299 - 3TET C45 89 4.352 3.791 -0.467 - 3TET O5 90 4.457 3.767 -0.525 - 3TET C46 91 4.350 3.870 -0.346 - 3TET C47 92 4.235 3.873 -0.267 - 3TET C48 93 4.242 3.942 -0.145 - 3TET C49 94 4.352 4.014 -0.099 - 3TET C50 95 4.373 4.070 0.036 - 3TET C51 96 4.345 3.996 0.154 - 3TET C52 97 4.347 4.050 0.279 - 3TET C53 98 4.382 4.185 0.296 - 3TET O6 99 4.372 4.235 0.428 - 3TET C54 100 4.415 4.370 0.441 - 3TET C55 101 4.416 4.261 0.184 - 3TET C56 102 4.417 4.198 0.053 - 3TET C57 103 4.309 3.856 0.148 - 3TET C58 104 4.398 3.761 0.091 - 3TET C59 105 4.362 3.623 0.087 - 3TET C60 106 4.245 3.583 0.133 - 3TET C61 107 4.148 3.671 0.186 - 3TET C62 108 4.187 3.808 0.196 - 3TET C63 109 4.021 3.619 0.245 - 3TET N3 110 3.918 3.687 0.175 - 3TET C64 111 4.007 3.642 0.394 - 3TET C65 112 4.462 4.025 -0.191 - 3TET C66 113 4.460 3.956 -0.312 - 3TET H39 114 4.139 3.832 -0.299 - 3TET H40 115 4.155 3.934 -0.080 - 3TET H41 116 4.326 3.988 0.366 - 3TET H42 117 4.518 4.378 0.405 - 3TET H43 118 4.412 4.384 0.550 - 3TET H44 119 4.351 4.441 0.386 - 3TET H45 120 4.442 4.367 0.193 - 3TET H46 121 4.440 4.251 -0.039 - 3TET H47 122 4.497 3.785 0.053 - 3TET H48 123 4.431 3.556 0.038 - 3TET H49 124 4.227 3.476 0.134 - 3TET H50 125 4.116 3.877 0.239 - 3TET H51 126 4.017 3.510 0.241 - 3TET H52 127 3.919 3.789 0.177 - 3TET H53 128 4.100 3.609 0.441 - 3TET H54 129 3.922 3.581 0.428 - 3TET H55 130 3.979 3.746 0.418 - 3TET H56 131 4.556 4.075 -0.169 - 3TET H57 132 4.539 3.974 -0.384 - 4TET C67 133 3.809 3.624 0.115 - 4TET O7 134 3.805 3.501 0.123 - 4TET C68 135 3.705 3.700 0.028 - 4TET C69 136 3.575 3.648 0.004 - 4TET C70 137 3.474 3.715 -0.067 - 4TET C71 138 3.505 3.842 -0.121 - 4TET C72 139 3.411 3.919 -0.200 - 4TET C73 140 3.405 4.065 -0.194 - 4TET C74 141 3.319 4.128 -0.284 - 4TET C75 142 3.243 4.060 -0.379 - 4TET O8 143 3.164 4.135 -0.465 - 4TET C76 144 3.053 4.062 -0.527 - 4TET C77 145 3.248 3.918 -0.383 - 4TET C78 146 3.334 3.851 -0.294 - 4TET C79 147 3.472 4.148 -0.088 - 4TET C80 148 3.529 4.271 -0.126 - 4TET C81 149 3.583 4.355 -0.028 - 4TET C82 150 3.580 4.323 0.111 - 4TET C83 151 3.528 4.197 0.149 - 4TET C84 152 3.474 4.106 0.050 - 4TET C85 153 3.537 4.140 0.293 - 4TET N4 154 3.637 4.033 0.287 - 4TET C86 155 3.399 4.085 0.341 - 4TET C87 156 3.636 3.888 -0.106 - 4TET C88 157 3.736 3.824 -0.028 - 4TET H58 158 3.558 3.549 0.044 - 4TET H59 159 3.373 3.674 -0.071 - 4TET H60 160 3.307 4.235 -0.271 - 4TET H61 161 2.975 4.122 -0.573 - 4TET H62 162 2.998 4.007 -0.450 - 4TET H63 163 3.083 3.986 -0.598 - 4TET H64 164 3.194 3.858 -0.456 - 4TET H65 165 3.352 3.745 -0.314 - 4TET H66 166 3.534 4.301 -0.231 - 4TET H67 167 3.627 4.447 -0.066 - 4TET H68 168 3.617 4.389 0.187 - 4TET H69 169 3.427 4.010 0.073 - 4TET H70 170 3.566 4.219 0.362 - 4TET H71 171 3.620 3.949 0.234 - 4TET H72 172 3.318 4.157 0.324 - 4TET H73 173 3.399 4.070 0.450 - 4TET H74 174 3.362 3.998 0.287 - 4TET H75 175 3.663 3.980 -0.157 - 4TET H76 176 3.832 3.874 -0.023 - 5CAP C89 177 3.519 2.675 0.692 - 5CAP O9 178 3.620 2.730 0.607 - 5CAP H77 179 3.491 2.753 0.763 - 5CAP H78 180 3.554 2.590 0.752 - 5CAP H79 181 3.434 2.655 0.627 - 6CAP C90 182 4.022 4.208 0.183 - 6CAP C91 183 3.953 4.231 0.320 - 6CAP C92 184 3.953 4.379 0.352 - 6CAP C93 185 4.021 4.151 0.434 - 6CAP O10 186 3.815 4.190 0.304 - 6CAP C94 187 3.779 4.060 0.282 - 6CAP O11 188 3.857 3.975 0.264 - 6CAP H80 189 4.110 4.273 0.180 - 6CAP H81 190 3.959 4.242 0.100 - 6CAP H82 191 4.054 4.105 0.173 - 6CAP H83 192 4.057 4.414 0.356 - 6CAP H84 193 3.918 4.391 0.454 - 6CAP H85 194 3.904 4.442 0.278 - 6CAP H86 195 3.945 4.155 0.512 - 6CAP H87 196 4.043 4.046 0.412 - 6CAP H88 197 4.109 4.208 0.465 - 4.33301 4.33301 4.33301 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122000.0 - 197 - 1TET C1 1 3.680 2.993 0.611 - 1TET O1 2 3.552 3.001 0.593 - 1TET C2 3 3.766 2.908 0.526 - 1TET C3 4 3.708 2.832 0.426 - 1TET C4 5 3.783 2.761 0.330 - 1TET C5 6 3.922 2.764 0.338 - 1TET C6 7 4.003 2.695 0.235 - 1TET C7 8 4.080 2.763 0.139 - 1TET C8 9 4.157 2.694 0.041 - 1TET C9 10 4.152 2.555 0.037 - 1TET O2 11 4.221 2.479 -0.058 - 1TET C10 12 4.350 2.530 -0.090 - 1TET C11 13 4.072 2.486 0.127 - 1TET C12 14 4.000 2.553 0.228 - 1TET C13 15 4.078 2.910 0.127 - 1TET C14 16 4.201 2.976 0.126 - 1TET C15 17 4.202 3.113 0.108 - 1TET C16 18 4.082 3.188 0.098 - 1TET C17 19 3.959 3.121 0.103 - 1TET C18 20 3.958 2.978 0.116 - 1TET C19 21 3.830 3.203 0.104 - 1TET N1 22 3.823 3.273 -0.025 - 1TET C20 23 3.837 3.290 0.223 - 1TET C21 24 3.985 2.847 0.432 - 1TET C22 25 3.908 2.911 0.528 - 1TET H1 26 3.600 2.828 0.413 - 1TET H2 27 3.744 2.692 0.256 - 1TET H3 28 4.212 2.753 -0.031 - 1TET H4 29 4.413 2.538 -0.000 - 1TET H5 30 4.354 2.625 -0.142 - 1TET H6 31 4.399 2.463 -0.160 - 1TET H7 32 4.064 2.379 0.110 - 1TET H8 33 3.933 2.493 0.289 - 1TET H9 34 4.290 2.914 0.120 - 1TET H10 35 4.296 3.168 0.107 - 1TET H11 36 4.098 3.297 0.093 - 1TET H12 37 3.858 2.936 0.116 - 1TET H13 38 3.746 3.136 0.121 - 1TET H14 39 3.870 3.362 -0.039 - 1TET H15 40 3.744 3.349 0.221 - 1TET H16 41 3.923 3.357 0.235 - 1TET H17 42 3.825 3.223 0.309 - 1TET H18 43 4.092 2.861 0.434 - 1TET H19 44 3.957 2.987 0.587 - 2TET C23 45 3.758 3.218 -0.137 - 2TET O3 46 3.697 3.111 -0.128 - 2TET C24 47 3.738 3.297 -0.259 - 2TET C25 48 3.822 3.410 -0.277 - 2TET C26 49 3.811 3.487 -0.396 - 2TET C27 50 3.715 3.445 -0.493 - 2TET C28 51 3.714 3.522 -0.619 - 2TET C29 52 3.822 3.551 -0.707 - 2TET C30 53 3.801 3.635 -0.817 - 2TET C31 54 3.673 3.684 -0.843 - 2TET O4 55 3.668 3.771 -0.947 - 2TET C32 56 3.672 3.914 -0.919 - 2TET C33 57 3.560 3.653 -0.764 - 2TET C34 58 3.587 3.573 -0.647 - 2TET C35 59 3.956 3.498 -0.686 - 2TET C36 60 3.974 3.358 -0.664 - 2TET C37 61 4.106 3.309 -0.656 - 2TET C38 62 4.213 3.393 -0.650 - 2TET C39 63 4.194 3.530 -0.656 - 2TET C40 64 4.062 3.581 -0.685 - 2TET C41 65 4.315 3.621 -0.656 - 2TET N2 66 4.307 3.695 -0.532 - 2TET C42 67 4.318 3.724 -0.777 - 2TET C43 68 3.628 3.337 -0.474 - 2TET C44 69 3.648 3.254 -0.360 - 2TET H20 70 3.895 3.431 -0.200 - 2TET H21 71 3.879 3.569 -0.415 - 2TET H22 72 3.881 3.661 -0.884 - 2TET H23 73 3.621 3.934 -0.825 - 2TET H24 74 3.628 3.971 -1.001 - 2TET H25 75 3.775 3.949 -0.903 - 2TET H26 76 3.459 3.674 -0.795 - 2TET H27 77 3.500 3.545 -0.589 - 2TET H28 78 3.887 3.292 -0.663 - 2TET H29 79 4.120 3.202 -0.647 - 2TET H30 80 4.315 3.355 -0.635 - 2TET H31 81 4.039 3.686 -0.695 - 2TET H32 82 4.408 3.563 -0.661 - 2TET H33 83 4.238 3.663 -0.463 - 2TET H34 84 4.404 3.790 -0.766 - 2TET H35 85 4.226 3.782 -0.758 - 2TET H36 86 4.311 3.677 -0.875 - 2TET H37 87 3.552 3.301 -0.543 - 2TET H38 88 3.580 3.169 -0.362 - 3TET C45 89 4.407 3.779 -0.482 - 3TET O5 90 4.520 3.779 -0.528 - 3TET C46 91 4.381 3.873 -0.370 - 3TET C47 92 4.258 3.860 -0.297 - 3TET C48 93 4.235 3.947 -0.191 - 3TET C49 94 4.329 4.045 -0.155 - 3TET C50 95 4.301 4.136 -0.041 - 3TET C51 96 4.280 4.083 0.085 - 3TET C52 97 4.260 4.174 0.184 - 3TET C53 98 4.263 4.308 0.167 - 3TET O6 99 4.253 4.393 0.280 - 3TET C54 100 4.174 4.513 0.264 - 3TET C55 101 4.277 4.358 0.035 - 3TET C56 102 4.308 4.270 -0.067 - 3TET C57 103 4.292 3.938 0.109 - 3TET C58 104 4.415 3.874 0.079 - 3TET C59 105 4.441 3.735 0.108 - 3TET C60 106 4.341 3.660 0.167 - 3TET C61 107 4.218 3.723 0.198 - 3TET C62 108 4.192 3.863 0.175 - 3TET C63 109 4.116 3.639 0.268 - 3TET N3 110 3.977 3.666 0.222 - 3TET C64 111 4.122 3.663 0.416 - 3TET C65 112 4.439 4.065 -0.240 - 3TET C66 113 4.468 3.975 -0.345 - 3TET H39 114 4.186 3.786 -0.328 - 3TET H40 115 4.143 3.923 -0.139 - 3TET H41 116 4.236 4.145 0.286 - 3TET H42 117 4.222 4.593 0.208 - 3TET H43 118 4.144 4.551 0.363 - 3TET H44 119 4.079 4.482 0.220 - 3TET H45 120 4.266 4.463 0.014 - 3TET H46 121 4.318 4.301 -0.171 - 3TET H47 122 4.498 3.928 0.033 - 3TET H48 123 4.535 3.692 0.074 - 3TET H49 124 4.351 3.553 0.179 - 3TET H50 125 4.098 3.911 0.199 - 3TET H51 126 4.147 3.537 0.243 - 3TET H52 127 3.929 3.745 0.264 - 3TET H53 128 4.041 3.604 0.460 - 3TET H54 129 4.116 3.771 0.434 - 3TET H55 130 4.218 3.625 0.452 - 3TET H56 131 4.504 4.149 -0.213 - 3TET H57 132 4.555 3.977 -0.409 - 4TET C67 133 3.934 3.630 0.093 - 4TET O7 134 3.989 3.536 0.032 - 4TET C68 135 3.821 3.690 0.037 - 4TET C69 136 3.718 3.608 -0.007 - 4TET C70 137 3.602 3.656 -0.062 - 4TET C71 138 3.574 3.792 -0.066 - 4TET C72 139 3.452 3.845 -0.123 - 4TET C73 140 3.382 3.954 -0.067 - 4TET C74 141 3.261 3.991 -0.120 - 4TET C75 142 3.197 3.915 -0.220 - 4TET O8 143 3.073 3.938 -0.270 - 4TET C76 144 3.054 4.076 -0.317 - 4TET C77 145 3.259 3.808 -0.271 - 4TET C78 146 3.390 3.776 -0.224 - 4TET C79 147 3.415 4.034 0.048 - 4TET C80 148 3.426 4.171 0.041 - 4TET C81 149 3.475 4.239 0.157 - 4TET C82 150 3.492 4.172 0.283 - 4TET C83 151 3.481 4.036 0.285 - 4TET C84 152 3.436 3.968 0.168 - 4TET C85 153 3.504 3.955 0.412 - 4TET N4 154 3.632 3.889 0.394 - 4TET C86 155 3.405 3.842 0.440 - 4TET C87 156 3.676 3.880 -0.019 - 4TET C88 157 3.797 3.829 0.032 - 4TET H58 158 3.723 3.501 0.013 - 4TET H59 159 3.532 3.580 -0.097 - 4TET H60 160 3.203 4.079 -0.095 - 4TET H61 161 3.151 4.114 -0.350 - 4TET H62 162 3.022 4.137 -0.231 - 4TET H63 163 2.974 4.081 -0.392 - 4TET H64 164 3.225 3.747 -0.353 - 4TET H65 165 3.445 3.697 -0.273 - 4TET H66 166 3.414 4.221 -0.054 - 4TET H67 167 3.491 4.346 0.156 - 4TET H68 168 3.524 4.232 0.368 - 4TET H69 169 3.418 3.862 0.177 - 4TET H70 170 3.504 4.017 0.503 - 4TET H71 171 3.629 3.805 0.336 - 4TET H72 172 3.302 3.883 0.441 - 4TET H73 173 3.429 3.790 0.533 - 4TET H74 174 3.416 3.770 0.359 - 4TET H75 175 3.661 3.986 -0.032 - 4TET H76 176 3.880 3.895 0.054 - 5CAP C89 177 3.669 3.125 0.808 - 5CAP O9 178 3.749 3.060 0.705 - 5CAP H77 179 3.727 3.196 0.868 - 5CAP H78 180 3.630 3.048 0.876 - 5CAP H79 181 3.583 3.181 0.770 - 6CAP C90 182 3.822 4.305 0.451 - 6CAP C91 183 3.867 4.165 0.407 - 6CAP C92 184 4.003 4.133 0.474 - 6CAP C93 185 3.896 4.167 0.253 - 6CAP O10 186 3.761 4.080 0.447 - 6CAP C94 187 3.750 3.955 0.391 - 6CAP O11 188 3.843 3.882 0.362 - 6CAP H80 189 3.907 4.374 0.447 - 6CAP H81 190 3.785 4.315 0.553 - 6CAP H82 191 3.741 4.346 0.389 - 6CAP H83 192 3.984 4.128 0.581 - 6CAP H84 193 4.069 4.219 0.455 - 6CAP H85 194 4.047 4.042 0.436 - 6CAP H86 195 3.965 4.249 0.230 - 6CAP H87 196 3.949 4.077 0.222 - 6CAP H88 197 3.801 4.179 0.201 - 4.32488 4.32488 4.32488 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130000.0 - 197 - 1TET C1 1 3.866 2.862 0.677 - 1TET O1 2 3.746 2.862 0.701 - 1TET C2 3 3.910 2.797 0.556 - 1TET C3 4 3.819 2.712 0.478 - 1TET C4 5 3.865 2.637 0.370 - 1TET C5 6 4.002 2.660 0.328 - 1TET C6 7 4.048 2.598 0.204 - 1TET C7 8 4.096 2.681 0.099 - 1TET C8 9 4.143 2.613 -0.014 - 1TET C9 10 4.147 2.471 -0.025 - 1TET O2 11 4.195 2.406 -0.136 - 1TET C10 12 4.129 2.429 -0.261 - 1TET C11 13 4.094 2.398 0.079 - 1TET C12 14 4.049 2.458 0.193 - 1TET C13 15 4.107 2.829 0.095 - 1TET C14 16 4.219 2.896 0.061 - 1TET C15 17 4.229 3.032 0.060 - 1TET C16 18 4.124 3.116 0.099 - 1TET C17 19 4.001 3.052 0.129 - 1TET C18 20 3.997 2.910 0.132 - 1TET C19 21 3.879 3.144 0.157 - 1TET N1 22 3.845 3.220 0.033 - 1TET C20 23 3.908 3.249 0.271 - 1TET C21 24 4.092 2.736 0.413 - 1TET C22 25 4.042 2.803 0.518 - 1TET H1 26 3.717 2.705 0.516 - 1TET H2 27 3.792 2.575 0.316 - 1TET H3 28 4.173 2.672 -0.099 - 1TET H4 29 4.026 2.463 -0.248 - 1TET H5 30 4.131 2.330 -0.307 - 1TET H6 31 4.182 2.504 -0.321 - 1TET H7 32 4.092 2.289 0.068 - 1TET H8 33 4.006 2.400 0.275 - 1TET H9 34 4.307 2.846 0.022 - 1TET H10 35 4.318 3.084 0.027 - 1TET H11 36 4.131 3.224 0.089 - 1TET H12 37 3.910 2.859 0.173 - 1TET H13 38 3.799 3.080 0.195 - 1TET H14 39 3.869 3.319 0.037 - 1TET H15 40 3.949 3.194 0.358 - 1TET H16 41 3.821 3.304 0.304 - 1TET H17 42 3.986 3.321 0.247 - 1TET H18 43 4.194 2.757 0.384 - 1TET H19 44 4.115 2.856 0.580 - 2TET C23 45 3.774 3.170 -0.072 - 2TET O3 46 3.736 3.056 -0.077 - 2TET C24 47 3.745 3.256 -0.192 - 2TET C25 48 3.790 3.388 -0.202 - 2TET C26 49 3.757 3.466 -0.314 - 2TET C27 50 3.672 3.420 -0.412 - 2TET C28 51 3.644 3.493 -0.537 - 2TET C29 52 3.743 3.556 -0.614 - 2TET C30 53 3.701 3.625 -0.732 - 2TET C31 54 3.569 3.627 -0.780 - 2TET O4 55 3.520 3.694 -0.888 - 2TET C32 56 3.594 3.692 -1.010 - 2TET C33 57 3.475 3.566 -0.695 - 2TET C34 58 3.512 3.490 -0.584 - 2TET C35 59 3.886 3.558 -0.577 - 2TET C36 60 3.956 3.442 -0.544 - 2TET C37 61 4.096 3.450 -0.528 - 2TET C38 62 4.166 3.576 -0.532 - 2TET C39 63 4.096 3.690 -0.562 - 2TET C40 64 3.955 3.685 -0.583 - 2TET C41 65 4.172 3.816 -0.576 - 2TET N2 66 4.180 3.879 -0.445 - 2TET C42 67 4.117 3.919 -0.678 - 2TET C43 68 3.635 3.283 -0.407 - 2TET C44 69 3.666 3.207 -0.298 - 2TET H20 70 3.850 3.431 -0.122 - 2TET H21 71 3.793 3.569 -0.313 - 2TET H22 72 3.767 3.688 -0.790 - 2TET H23 73 3.547 3.768 -1.072 - 2TET H24 74 3.581 3.593 -1.055 - 2TET H25 75 3.696 3.731 -1.009 - 2TET H26 76 3.370 3.569 -0.722 - 2TET H27 77 3.441 3.442 -0.519 - 2TET H28 78 3.911 3.343 -0.542 - 2TET H29 79 4.154 3.360 -0.509 - 2TET H30 80 4.271 3.587 -0.510 - 2TET H31 81 3.901 3.774 -0.610 - 2TET H32 82 4.274 3.789 -0.603 - 2TET H33 83 4.098 3.873 -0.385 - 2TET H34 84 4.020 3.960 -0.650 - 2TET H35 85 4.111 3.871 -0.775 - 2TET H36 86 4.194 3.996 -0.686 - 2TET H37 87 3.585 3.238 -0.492 - 2TET H38 88 3.625 3.107 -0.293 - 3TET C45 89 4.282 3.965 -0.406 - 3TET O5 90 4.376 3.988 -0.479 - 3TET C46 91 4.292 4.012 -0.268 - 3TET C47 92 4.197 3.985 -0.168 - 3TET C48 93 4.215 4.026 -0.039 - 3TET C49 94 4.323 4.106 -0.005 - 3TET C50 95 4.340 4.150 0.134 - 3TET C51 96 4.324 4.068 0.244 - 3TET C52 97 4.341 4.115 0.374 - 3TET C53 98 4.365 4.250 0.400 - 3TET O6 99 4.374 4.287 0.530 - 3TET C54 100 4.395 4.426 0.553 - 3TET C55 101 4.369 4.334 0.286 - 3TET C56 102 4.364 4.287 0.155 - 3TET C57 103 4.300 3.921 0.232 - 3TET C58 104 4.399 3.834 0.185 - 3TET C59 105 4.378 3.695 0.174 - 3TET C60 106 4.259 3.647 0.221 - 3TET C61 107 4.158 3.731 0.271 - 3TET C62 108 4.182 3.864 0.288 - 3TET C63 109 4.023 3.670 0.313 - 3TET N3 110 3.916 3.704 0.227 - 3TET C64 111 3.982 3.710 0.457 - 3TET C65 112 4.422 4.139 -0.098 - 3TET C66 113 4.412 4.089 -0.227 - 3TET H39 114 4.106 3.929 -0.190 - 3TET H40 115 4.141 3.994 0.032 - 3TET H41 116 4.334 4.051 0.462 - 3TET H42 117 4.491 4.455 0.510 - 3TET H43 118 4.394 4.445 0.660 - 3TET H44 119 4.322 4.491 0.503 - 3TET H45 120 4.383 4.442 0.292 - 3TET H46 121 4.385 4.358 0.075 - 3TET H47 122 4.494 3.880 0.157 - 3TET H48 123 4.459 3.630 0.142 - 3TET H49 124 4.249 3.539 0.211 - 3TET H50 125 4.097 3.921 0.329 - 3TET H51 126 4.041 3.562 0.311 - 3TET H52 127 3.887 3.801 0.245 - 3TET H53 128 3.917 3.632 0.500 - 3TET H54 129 3.924 3.803 0.454 - 3TET H55 130 4.073 3.723 0.517 - 3TET H56 131 4.512 4.191 -0.066 - 3TET H57 132 4.489 4.121 -0.296 - 4TET C67 133 3.854 3.629 0.136 - 4TET O7 134 3.886 3.514 0.126 - 4TET C68 135 3.750 3.679 0.047 - 4TET C69 136 3.639 3.615 0.010 - 4TET C70 137 3.542 3.670 -0.074 - 4TET C71 138 3.556 3.797 -0.130 - 4TET C72 139 3.455 3.837 -0.233 - 4TET C73 140 3.400 3.967 -0.240 - 4TET C74 141 3.302 3.994 -0.340 - 4TET C75 142 3.260 3.901 -0.432 - 4TET O8 143 3.159 3.939 -0.513 - 4TET C76 144 3.126 3.863 -0.630 - 4TET C77 145 3.329 3.774 -0.433 - 4TET C78 146 3.420 3.741 -0.333 - 4TET C79 147 3.433 4.076 -0.145 - 4TET C80 148 3.467 4.199 -0.196 - 4TET C81 149 3.505 4.305 -0.115 - 4TET C82 150 3.514 4.282 0.021 - 4TET C83 151 3.483 4.157 0.074 - 4TET C84 152 3.443 4.054 -0.011 - 4TET C85 153 3.503 4.141 0.223 - 4TET N4 154 3.616 4.047 0.240 - 4TET C86 155 3.372 4.083 0.291 - 4TET C87 156 3.670 3.867 -0.094 - 4TET C88 157 3.766 3.811 -0.008 - 4TET H58 158 3.623 3.511 0.036 - 4TET H59 159 3.457 3.604 -0.095 - 4TET H60 160 3.258 4.093 -0.343 - 4TET H61 161 3.047 3.790 -0.614 - 4TET H62 162 3.210 3.814 -0.678 - 4TET H63 163 3.098 3.933 -0.711 - 4TET H64 164 3.301 3.701 -0.510 - 4TET H65 165 3.483 3.653 -0.336 - 4TET H66 166 3.474 4.216 -0.303 - 4TET H67 167 3.542 4.398 -0.159 - 4TET H68 168 3.533 4.365 0.088 - 4TET H69 169 3.411 3.963 0.040 - 4TET H70 170 3.528 4.229 0.282 - 4TET H71 171 3.600 3.948 0.219 - 4TET H72 172 3.386 4.082 0.399 - 4TET H73 173 3.346 3.986 0.248 - 4TET H74 174 3.289 4.151 0.268 - 4TET H75 175 3.686 3.966 -0.135 - 4TET H76 176 3.855 3.869 0.010 - 5CAP C89 177 3.921 2.990 0.868 - 5CAP O9 178 3.961 2.926 0.745 - 5CAP H77 179 3.844 3.062 0.841 - 5CAP H78 180 3.994 3.058 0.913 - 5CAP H79 181 3.879 2.919 0.939 - 6CAP C90 182 3.873 4.412 0.269 - 6CAP C91 183 3.907 4.261 0.280 - 6CAP C92 184 3.982 4.240 0.417 - 6CAP C93 185 3.989 4.211 0.159 - 6CAP O10 186 3.777 4.210 0.283 - 6CAP C94 187 3.750 4.077 0.266 - 6CAP O11 188 3.826 3.979 0.270 - 6CAP H80 189 3.964 4.472 0.269 - 6CAP H81 190 3.811 4.445 0.353 - 6CAP H82 191 3.815 4.428 0.177 - 6CAP H83 192 3.926 4.279 0.503 - 6CAP H84 193 4.077 4.293 0.410 - 6CAP H85 194 4.007 4.137 0.441 - 6CAP H86 195 3.924 4.209 0.071 - 6CAP H87 196 4.075 4.276 0.143 - 6CAP H88 197 4.024 4.110 0.181 - 4.33242 4.33242 4.33242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138000.0 - 197 - 1TET C1 1 4.209 2.882 0.794 - 1TET O1 2 4.303 2.923 0.857 - 1TET C2 3 4.225 2.859 0.644 - 1TET C3 4 4.348 2.881 0.577 - 1TET C4 5 4.355 2.878 0.437 - 1TET C5 6 4.241 2.838 0.360 - 1TET C6 7 4.247 2.841 0.217 - 1TET C7 8 4.171 2.923 0.127 - 1TET C8 9 4.193 2.911 -0.007 - 1TET C9 10 4.299 2.830 -0.063 - 1TET O2 11 4.325 2.804 -0.191 - 1TET C10 12 4.241 2.857 -0.296 - 1TET C11 13 4.366 2.752 0.027 - 1TET C12 14 4.345 2.755 0.164 - 1TET C13 15 4.065 3.014 0.169 - 1TET C14 16 4.083 3.116 0.266 - 1TET C15 17 3.978 3.190 0.313 - 1TET C16 18 3.852 3.168 0.259 - 1TET C17 19 3.821 3.067 0.163 - 1TET C18 20 3.932 2.990 0.119 - 1TET C19 21 3.684 3.054 0.111 - 1TET N1 22 3.663 3.152 0.008 - 1TET C20 23 3.575 3.064 0.215 - 1TET C21 24 4.117 2.821 0.425 - 1TET C22 25 4.118 2.833 0.564 - 1TET H1 26 4.437 2.893 0.639 - 1TET H2 27 4.452 2.896 0.394 - 1TET H3 28 4.128 2.966 -0.075 - 1TET H4 29 4.140 2.812 -0.289 - 1TET H5 30 4.277 2.832 -0.396 - 1TET H6 31 4.221 2.963 -0.287 - 1TET H7 32 4.441 2.683 -0.010 - 1TET H8 33 4.403 2.689 0.228 - 1TET H9 34 4.175 3.143 0.316 - 1TET H10 35 3.991 3.277 0.378 - 1TET H11 36 3.773 3.236 0.290 - 1TET H12 37 3.917 2.899 0.062 - 1TET H13 38 3.677 2.951 0.074 - 1TET H14 39 3.707 3.244 0.010 - 1TET H15 40 3.582 2.996 0.301 - 1TET H16 41 3.488 3.028 0.160 - 1TET H17 42 3.562 3.167 0.249 - 1TET H18 43 4.025 2.798 0.372 - 1TET H19 44 4.023 2.827 0.616 - 2TET C23 45 3.600 3.126 -0.111 - 2TET O3 46 3.545 3.019 -0.125 - 2TET C24 47 3.593 3.226 -0.222 - 2TET C25 48 3.672 3.343 -0.214 - 2TET C26 49 3.663 3.434 -0.316 - 2TET C27 50 3.587 3.416 -0.434 - 2TET C28 51 3.586 3.517 -0.537 - 2TET C29 52 3.692 3.560 -0.620 - 2TET C30 53 3.665 3.649 -0.723 - 2TET C31 54 3.535 3.701 -0.750 - 2TET O4 55 3.506 3.779 -0.860 - 2TET C32 56 3.593 3.784 -0.975 - 2TET C33 57 3.434 3.656 -0.666 - 2TET C34 58 3.452 3.563 -0.561 - 2TET C35 59 3.831 3.506 -0.609 - 2TET C36 60 3.867 3.372 -0.579 - 2TET C37 61 3.999 3.330 -0.567 - 2TET C38 62 4.100 3.422 -0.596 - 2TET C39 63 4.078 3.553 -0.615 - 2TET C40 64 3.941 3.594 -0.627 - 2TET C41 65 4.188 3.651 -0.628 - 2TET N2 66 4.183 3.718 -0.499 - 2TET C42 67 4.172 3.750 -0.748 - 2TET C43 68 3.510 3.297 -0.442 - 2TET C44 69 3.514 3.203 -0.340 - 2TET H20 70 3.738 3.361 -0.129 - 2TET H21 71 3.727 3.521 -0.315 - 2TET H22 72 3.741 3.689 -0.791 - 2TET H23 73 3.583 3.692 -1.033 - 2TET H24 74 3.697 3.805 -0.949 - 2TET H25 75 3.549 3.860 -1.040 - 2TET H26 76 3.333 3.694 -0.680 - 2TET H27 77 3.358 3.521 -0.523 - 2TET H28 78 3.799 3.289 -0.561 - 2TET H29 79 4.025 3.229 -0.541 - 2TET H30 80 4.200 3.382 -0.594 - 2TET H31 81 3.907 3.696 -0.646 - 2TET H32 82 4.282 3.598 -0.638 - 2TET H33 83 4.103 3.706 -0.438 - 2TET H34 84 4.167 3.692 -0.840 - 2TET H35 85 4.256 3.818 -0.768 - 2TET H36 86 4.085 3.817 -0.746 - 2TET H37 87 3.452 3.291 -0.534 - 2TET H38 88 3.462 3.108 -0.349 - 3TET C45 89 4.283 3.799 -0.457 - 3TET O5 90 4.382 3.808 -0.528 - 3TET C46 91 4.281 3.851 -0.317 - 3TET C47 92 4.170 3.835 -0.234 - 3TET C48 93 4.173 3.873 -0.101 - 3TET C49 94 4.280 3.935 -0.050 - 3TET C50 95 4.283 3.984 0.093 - 3TET C51 96 4.232 3.913 0.207 - 3TET C52 97 4.241 3.972 0.337 - 3TET C53 98 4.292 4.099 0.357 - 3TET O6 99 4.280 4.152 0.482 - 3TET C54 100 4.334 4.284 0.499 - 3TET C55 101 4.343 4.166 0.244 - 3TET C56 102 4.338 4.112 0.118 - 3TET C57 103 4.175 3.776 0.196 - 3TET C58 104 4.264 3.679 0.143 - 3TET C59 105 4.233 3.547 0.147 - 3TET C60 106 4.106 3.509 0.202 - 3TET C61 107 4.022 3.609 0.256 - 3TET C62 108 4.059 3.740 0.258 - 3TET C63 109 3.885 3.566 0.321 - 3TET N3 110 3.779 3.640 0.257 - 3TET C64 111 3.894 3.605 0.468 - 3TET C65 112 4.391 3.965 -0.134 - 3TET C66 113 4.391 3.919 -0.264 - 3TET H39 114 4.081 3.779 -0.258 - 3TET H40 115 4.087 3.852 -0.038 - 3TET H41 116 4.198 3.924 0.424 - 3TET H42 117 4.342 4.306 0.606 - 3TET H43 118 4.272 4.358 0.448 - 3TET H44 119 4.438 4.290 0.469 - 3TET H45 120 4.388 4.264 0.258 - 3TET H46 121 4.371 4.162 0.028 - 3TET H47 122 4.361 3.700 0.099 - 3TET H48 123 4.299 3.474 0.101 - 3TET H49 124 4.083 3.403 0.195 - 3TET H50 125 3.995 3.813 0.307 - 3TET H51 126 3.868 3.458 0.323 - 3TET H52 127 3.774 3.741 0.271 - 3TET H53 128 3.993 3.571 0.498 - 3TET H54 129 3.811 3.554 0.516 - 3TET H55 130 3.877 3.713 0.483 - 3TET H56 131 4.480 4.017 -0.100 - 3TET H57 132 4.483 3.928 -0.321 - 4TET C67 133 3.730 3.589 0.138 - 4TET O7 134 3.732 3.467 0.116 - 4TET C68 135 3.686 3.677 0.031 - 4TET C69 136 3.603 3.640 -0.072 - 4TET C70 137 3.560 3.728 -0.174 - 4TET C71 138 3.618 3.860 -0.177 - 4TET C72 139 3.574 3.961 -0.281 - 4TET C73 140 3.560 4.104 -0.263 - 4TET C74 141 3.529 4.178 -0.381 - 4TET C75 142 3.504 4.115 -0.504 - 4TET O8 143 3.471 4.198 -0.613 - 4TET C76 144 3.419 4.143 -0.741 - 4TET C77 145 3.514 3.982 -0.515 - 4TET C78 146 3.555 3.907 -0.410 - 4TET C79 147 3.571 4.174 -0.133 - 4TET C80 148 3.643 4.298 -0.132 - 4TET C81 149 3.663 4.364 -0.011 - 4TET C82 150 3.600 4.314 0.105 - 4TET C83 151 3.523 4.197 0.107 - 4TET C84 152 3.504 4.128 -0.013 - 4TET C85 153 3.470 4.147 0.244 - 4TET N4 154 3.542 4.028 0.272 - 4TET C86 155 3.323 4.105 0.245 - 4TET C87 156 3.710 3.896 -0.073 - 4TET C88 157 3.743 3.806 0.027 - 4TET H58 158 3.563 3.539 -0.065 - 4TET H59 159 3.490 3.709 -0.254 - 4TET H60 160 3.517 4.286 -0.376 - 4TET H61 161 3.401 4.230 -0.804 - 4TET H62 162 3.325 4.087 -0.729 - 4TET H63 163 3.482 4.069 -0.792 - 4TET H64 164 3.505 3.935 -0.612 - 4TET H65 165 3.580 3.803 -0.433 - 4TET H66 166 3.688 4.333 -0.224 - 4TET H67 167 3.726 4.451 0.002 - 4TET H68 168 3.618 4.370 0.197 - 4TET H69 169 3.440 4.041 -0.019 - 4TET H70 170 3.477 4.228 0.318 - 4TET H71 171 3.512 3.946 0.219 - 4TET H72 172 3.246 4.174 0.206 - 4TET H73 173 3.293 4.075 0.346 - 4TET H74 174 3.326 4.013 0.186 - 4TET H75 175 3.767 3.987 -0.078 - 4TET H76 176 3.817 3.832 0.101 - 5CAP C89 177 4.057 2.922 0.976 - 5CAP O9 178 4.086 2.858 0.848 - 5CAP H77 179 4.121 2.880 1.054 - 5CAP H78 180 3.952 2.915 1.005 - 5CAP H79 181 4.084 3.026 0.956 - 6CAP C90 182 3.935 4.139 0.237 - 6CAP C91 183 3.864 4.151 0.372 - 6CAP C92 184 3.878 4.299 0.410 - 6CAP C93 185 3.942 4.061 0.468 - 6CAP O10 186 3.724 4.126 0.379 - 6CAP C94 187 3.674 4.019 0.318 - 6CAP O11 188 3.717 3.905 0.320 - 6CAP H80 189 3.884 4.202 0.163 - 6CAP H81 190 3.934 4.033 0.213 - 6CAP H82 191 4.042 4.163 0.234 - 6CAP H83 192 3.975 4.333 0.370 - 6CAP H84 193 3.871 4.311 0.519 - 6CAP H85 194 3.798 4.361 0.370 - 6CAP H86 195 3.920 3.957 0.444 - 6CAP H87 196 4.050 4.082 0.463 - 6CAP H88 197 3.913 4.081 0.572 - 4.32584 4.32584 4.32584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140000.0 - 197 - 1TET C1 1 3.881 2.941 0.710 - 1TET O1 2 3.962 3.019 0.761 - 1TET C2 3 3.936 2.864 0.590 - 1TET C3 4 4.069 2.875 0.549 - 1TET C4 5 4.121 2.795 0.445 - 1TET C5 6 4.032 2.721 0.369 - 1TET C6 7 4.076 2.654 0.246 - 1TET C7 8 4.118 2.720 0.131 - 1TET C8 9 4.151 2.647 0.021 - 1TET C9 10 4.161 2.512 0.021 - 1TET O2 11 4.215 2.438 -0.080 - 1TET C10 12 4.315 2.497 -0.169 - 1TET C11 13 4.121 2.438 0.134 - 1TET C12 14 4.088 2.516 0.248 - 1TET C13 15 4.106 2.866 0.117 - 1TET C14 16 4.213 2.945 0.065 - 1TET C15 17 4.214 3.087 0.067 - 1TET C16 18 4.100 3.150 0.107 - 1TET C17 19 3.985 3.075 0.135 - 1TET C18 20 3.991 2.934 0.157 - 1TET C19 21 3.849 3.147 0.162 - 1TET N1 22 3.808 3.226 0.052 - 1TET C20 23 3.870 3.235 0.280 - 1TET C21 24 3.896 2.705 0.413 - 1TET C22 25 3.851 2.777 0.527 - 1TET H1 26 4.147 2.932 0.598 - 1TET H2 27 4.225 2.791 0.415 - 1TET H3 28 4.173 2.693 -0.075 - 1TET H4 29 4.272 2.581 -0.224 - 1TET H5 30 4.355 2.423 -0.238 - 1TET H6 31 4.398 2.538 -0.109 - 1TET H7 32 4.127 2.329 0.135 - 1TET H8 33 4.068 2.463 0.341 - 1TET H9 34 4.309 2.907 0.032 - 1TET H10 35 4.302 3.139 0.031 - 1TET H11 36 4.093 3.259 0.103 - 1TET H12 37 3.903 2.879 0.186 - 1TET H13 38 3.778 3.066 0.181 - 1TET H14 39 3.847 3.319 0.044 - 1TET H15 40 3.778 3.293 0.296 - 1TET H16 41 3.954 3.304 0.266 - 1TET H17 42 3.894 3.182 0.372 - 1TET H18 43 3.824 2.647 0.356 - 1TET H19 44 3.748 2.771 0.560 - 2TET C23 45 3.732 3.182 -0.060 - 2TET O3 46 3.684 3.071 -0.049 - 2TET C24 47 3.716 3.258 -0.182 - 2TET C25 48 3.794 3.373 -0.208 - 2TET C26 49 3.772 3.445 -0.328 - 2TET C27 50 3.674 3.411 -0.420 - 2TET C28 51 3.640 3.495 -0.539 - 2TET C29 52 3.745 3.546 -0.630 - 2TET C30 53 3.712 3.643 -0.733 - 2TET C31 54 3.578 3.671 -0.770 - 2TET O4 55 3.539 3.744 -0.877 - 2TET C32 56 3.637 3.793 -0.971 - 2TET C33 57 3.478 3.614 -0.692 - 2TET C34 58 3.506 3.520 -0.587 - 2TET C35 59 3.892 3.515 -0.632 - 2TET C36 60 3.941 3.390 -0.593 - 2TET C37 61 4.082 3.366 -0.576 - 2TET C38 62 4.175 3.468 -0.603 - 2TET C39 63 4.123 3.598 -0.640 - 2TET C40 64 3.983 3.617 -0.655 - 2TET C41 65 4.217 3.713 -0.671 - 2TET N2 66 4.205 3.801 -0.557 - 2TET C42 67 4.173 3.792 -0.795 - 2TET C43 68 3.593 3.294 -0.392 - 2TET C44 69 3.622 3.219 -0.278 - 2TET H20 70 3.868 3.414 -0.141 - 2TET H21 71 3.836 3.532 -0.345 - 2TET H22 72 3.788 3.670 -0.806 - 2TET H23 73 3.713 3.860 -0.930 - 2TET H24 74 3.587 3.847 -1.051 - 2TET H25 75 3.688 3.704 -1.010 - 2TET H26 76 3.377 3.624 -0.728 - 2TET H27 77 3.427 3.469 -0.535 - 2TET H28 78 3.875 3.312 -0.560 - 2TET H29 79 4.105 3.262 -0.556 - 2TET H30 80 4.282 3.455 -0.593 - 2TET H31 81 3.944 3.714 -0.684 - 2TET H32 82 4.319 3.675 -0.685 - 2TET H33 83 4.151 3.760 -0.482 - 2TET H34 84 4.251 3.863 -0.824 - 2TET H35 85 4.084 3.854 -0.778 - 2TET H36 86 4.145 3.719 -0.872 - 2TET H37 87 3.514 3.261 -0.459 - 2TET H38 88 3.568 3.127 -0.256 - 3TET C45 89 4.313 3.879 -0.520 - 3TET O5 90 4.414 3.894 -0.592 - 3TET C46 91 4.312 3.949 -0.386 - 3TET C47 92 4.421 4.034 -0.354 - 3TET C48 93 4.423 4.088 -0.224 - 3TET C49 94 4.317 4.065 -0.137 - 3TET C50 95 4.318 4.136 -0.011 - 3TET C51 96 4.297 4.070 0.115 - 3TET C52 97 4.295 4.145 0.227 - 3TET C53 98 4.321 4.288 0.228 - 3TET O6 99 4.342 4.362 0.337 - 3TET C54 100 4.406 4.309 0.452 - 3TET C55 101 4.331 4.345 0.105 - 3TET C56 102 4.328 4.274 -0.011 - 3TET C57 103 4.291 3.925 0.131 - 3TET C58 104 4.390 3.841 0.073 - 3TET C59 105 4.391 3.702 0.078 - 3TET C60 106 4.284 3.637 0.144 - 3TET C61 107 4.179 3.714 0.198 - 3TET C62 108 4.185 3.858 0.194 - 3TET C63 109 4.063 3.635 0.261 - 3TET N3 110 3.941 3.690 0.208 - 3TET C64 111 4.070 3.660 0.418 - 3TET C65 112 4.203 3.989 -0.171 - 3TET C66 113 4.214 3.924 -0.293 - 3TET H39 114 4.496 4.054 -0.429 - 3TET H40 115 4.500 4.158 -0.195 - 3TET H41 116 4.297 4.097 0.325 - 3TET H42 117 4.318 4.275 0.509 - 3TET H43 118 4.466 4.374 0.516 - 3TET H44 119 4.467 4.223 0.424 - 3TET H45 120 4.335 4.452 0.094 - 3TET H46 121 4.341 4.331 -0.102 - 3TET H47 122 4.474 3.892 0.026 - 3TET H48 123 4.470 3.649 0.026 - 3TET H49 124 4.276 3.529 0.152 - 3TET H50 125 4.112 3.923 0.242 - 3TET H51 126 4.073 3.527 0.244 - 3TET H52 127 3.912 3.786 0.229 - 3TET H53 128 3.975 3.624 0.459 - 3TET H54 129 4.080 3.766 0.441 - 3TET H55 130 4.157 3.608 0.459 - 3TET H56 131 4.118 3.966 -0.109 - 3TET H57 132 4.135 3.851 -0.313 - 4TET C67 133 3.865 3.622 0.110 - 4TET O7 134 3.881 3.500 0.091 - 4TET C68 135 3.762 3.695 0.031 - 4TET C69 136 3.645 3.628 -0.006 - 4TET C70 137 3.547 3.686 -0.085 - 4TET C71 138 3.567 3.820 -0.137 - 4TET C72 139 3.475 3.886 -0.228 - 4TET C73 140 3.436 4.018 -0.232 - 4TET C74 141 3.353 4.070 -0.337 - 4TET C75 142 3.307 3.988 -0.441 - 4TET O8 143 3.224 4.031 -0.541 - 4TET C76 144 3.215 4.167 -0.567 - 4TET C77 145 3.345 3.853 -0.436 - 4TET C78 146 3.419 3.800 -0.328 - 4TET C79 147 3.475 4.111 -0.121 - 4TET C80 148 3.501 4.249 -0.146 - 4TET C81 149 3.511 4.340 -0.038 - 4TET C82 150 3.501 4.303 0.092 - 4TET C83 151 3.481 4.166 0.120 - 4TET C84 152 3.465 4.075 0.017 - 4TET C85 153 3.472 4.114 0.262 - 4TET N4 154 3.574 4.009 0.280 - 4TET C86 155 3.328 4.064 0.288 - 4TET C87 156 3.687 3.889 -0.098 - 4TET C88 157 3.783 3.824 -0.022 - 4TET H58 158 3.626 3.529 0.036 - 4TET H59 159 3.461 3.626 -0.111 - 4TET H60 160 3.315 4.172 -0.336 - 4TET H61 161 3.152 4.181 -0.654 - 4TET H62 162 3.312 4.215 -0.587 - 4TET H63 163 3.172 4.225 -0.484 - 4TET H64 164 3.309 3.783 -0.511 - 4TET H65 165 3.437 3.694 -0.342 - 4TET H66 166 3.497 4.272 -0.252 - 4TET H67 167 3.532 4.443 -0.066 - 4TET H68 168 3.521 4.371 0.174 - 4TET H69 169 3.435 3.971 0.031 - 4TET H70 170 3.489 4.200 0.326 - 4TET H71 171 3.569 3.929 0.217 - 4TET H72 172 3.262 4.150 0.298 - 4TET H73 173 3.339 4.010 0.382 - 4TET H74 174 3.277 3.997 0.218 - 4TET H75 175 3.706 3.987 -0.142 - 4TET H76 176 3.880 3.872 -0.010 - 5CAP C89 177 3.702 3.024 0.841 - 5CAP O9 178 3.757 2.917 0.761 - 5CAP H77 179 3.742 3.022 0.943 - 5CAP H78 180 3.595 3.011 0.857 - 5CAP H79 181 3.706 3.119 0.787 - 6CAP C90 182 3.783 4.269 0.599 - 6CAP C91 183 3.821 4.145 0.514 - 6CAP C92 184 3.802 4.024 0.606 - 6CAP C93 185 3.964 4.164 0.464 - 6CAP O10 186 3.722 4.153 0.411 - 6CAP C94 187 3.697 4.040 0.332 - 6CAP O11 188 3.778 3.952 0.306 - 6CAP H80 189 3.796 4.359 0.538 - 6CAP H81 190 3.851 4.279 0.685 - 6CAP H82 191 3.681 4.267 0.636 - 6CAP H83 192 3.849 4.034 0.704 - 6CAP H84 193 3.827 3.932 0.553 - 6CAP H85 194 3.694 4.018 0.623 - 6CAP H86 195 4.040 4.201 0.535 - 6CAP H87 196 4.001 4.068 0.427 - 6CAP H88 197 3.973 4.233 0.379 - 4.34608 4.34608 4.34608 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144000.0 - 197 - 1TET C1 1 3.791 2.819 0.674 - 1TET O1 2 3.828 2.899 0.762 - 1TET C2 3 3.871 2.779 0.561 - 1TET C3 4 3.824 2.681 0.463 - 1TET C4 5 3.899 2.638 0.356 - 1TET C5 6 4.024 2.690 0.338 - 1TET C6 7 4.112 2.663 0.227 - 1TET C7 8 4.185 2.754 0.149 - 1TET C8 9 4.290 2.720 0.066 - 1TET C9 10 4.309 2.582 0.040 - 1TET O2 11 4.392 2.532 -0.050 - 1TET C10 12 4.503 2.612 -0.092 - 1TET C11 13 4.231 2.488 0.102 - 1TET C12 14 4.141 2.530 0.207 - 1TET C13 15 4.156 2.900 0.158 - 1TET C14 16 4.255 2.996 0.189 - 1TET C15 17 4.228 3.136 0.177 - 1TET C16 18 4.096 3.179 0.159 - 1TET C17 19 3.994 3.085 0.141 - 1TET C18 20 4.025 2.949 0.142 - 1TET C19 21 3.842 3.128 0.136 - 1TET N1 22 3.816 3.217 0.021 - 1TET C20 23 3.800 3.186 0.269 - 1TET C21 24 4.082 2.775 0.433 - 1TET C22 25 4.007 2.816 0.542 - 1TET H1 26 3.724 2.640 0.472 - 1TET H2 27 3.857 2.564 0.289 - 1TET H3 28 4.351 2.796 0.018 - 1TET H4 29 4.564 2.560 -0.166 - 1TET H5 30 4.573 2.643 -0.014 - 1TET H6 31 4.470 2.706 -0.139 - 1TET H7 32 4.251 2.383 0.085 - 1TET H8 33 4.094 2.448 0.261 - 1TET H9 34 4.356 2.965 0.216 - 1TET H10 35 4.311 3.204 0.183 - 1TET H11 36 4.076 3.286 0.155 - 1TET H12 37 3.950 2.872 0.127 - 1TET H13 38 3.785 3.036 0.125 - 1TET H14 39 3.819 3.318 0.035 - 1TET H15 40 3.819 3.111 0.346 - 1TET H16 41 3.694 3.215 0.272 - 1TET H17 42 3.863 3.271 0.301 - 1TET H18 43 4.186 2.803 0.423 - 1TET H19 44 4.042 2.892 0.612 - 2TET C23 45 3.779 3.174 -0.102 - 2TET O3 46 3.790 3.051 -0.123 - 2TET C24 47 3.722 3.258 -0.206 - 2TET C25 48 3.646 3.203 -0.310 - 2TET C26 49 3.591 3.287 -0.407 - 2TET C27 50 3.627 3.421 -0.413 - 2TET C28 51 3.587 3.509 -0.525 - 2TET C29 52 3.680 3.566 -0.619 - 2TET C30 53 3.625 3.651 -0.714 - 2TET C31 54 3.482 3.667 -0.732 - 2TET O4 55 3.418 3.735 -0.835 - 2TET C32 56 3.500 3.771 -0.946 - 2TET C33 57 3.402 3.597 -0.647 - 2TET C34 58 3.448 3.521 -0.542 - 2TET C35 59 3.825 3.551 -0.614 - 2TET C36 60 3.876 3.422 -0.580 - 2TET C37 61 4.016 3.402 -0.577 - 2TET C38 62 4.104 3.506 -0.604 - 2TET C39 63 4.054 3.636 -0.635 - 2TET C40 64 3.914 3.656 -0.638 - 2TET C41 65 4.152 3.748 -0.650 - 2TET N2 66 4.184 3.789 -0.506 - 2TET C42 67 4.102 3.874 -0.728 - 2TET C43 68 3.705 3.477 -0.302 - 2TET C44 69 3.747 3.393 -0.201 - 2TET H20 70 3.642 3.095 -0.307 - 2TET H21 71 3.547 3.251 -0.499 - 2TET H22 72 3.696 3.700 -0.780 - 2TET H23 73 3.422 3.786 -1.021 - 2TET H24 74 3.561 3.690 -0.987 - 2TET H25 75 3.559 3.862 -0.931 - 2TET H26 76 3.295 3.609 -0.656 - 2TET H27 77 3.376 3.462 -0.487 - 2TET H28 78 3.816 3.335 -0.556 - 2TET H29 79 4.046 3.302 -0.548 - 2TET H30 80 4.212 3.493 -0.599 - 2TET H31 81 3.877 3.754 -0.669 - 2TET H32 82 4.242 3.711 -0.698 - 2TET H33 83 4.095 3.794 -0.455 - 2TET H34 84 4.032 3.927 -0.664 - 2TET H35 85 4.050 3.837 -0.818 - 2TET H36 86 4.185 3.939 -0.757 - 2TET H37 87 3.736 3.581 -0.306 - 2TET H38 88 3.783 3.442 -0.110 - 3TET C45 89 4.289 3.865 -0.469 - 3TET O5 90 4.374 3.895 -0.560 - 3TET C46 91 4.297 3.920 -0.332 - 3TET C47 92 4.415 3.981 -0.288 - 3TET C48 93 4.421 4.038 -0.164 - 3TET C49 94 4.306 4.031 -0.078 - 3TET C50 95 4.318 4.087 0.057 - 3TET C51 96 4.303 4.010 0.174 - 3TET C52 97 4.306 4.073 0.302 - 3TET C53 98 4.335 4.206 0.317 - 3TET O6 99 4.346 4.258 0.448 - 3TET C54 100 4.353 4.402 0.463 - 3TET C55 101 4.362 4.279 0.201 - 3TET C56 102 4.352 4.219 0.074 - 3TET C57 103 4.276 3.866 0.177 - 3TET C58 104 4.356 3.774 0.104 - 3TET C59 105 4.332 3.637 0.102 - 3TET C60 106 4.222 3.587 0.172 - 3TET C61 107 4.136 3.676 0.242 - 3TET C62 108 4.165 3.811 0.244 - 3TET C63 109 4.000 3.621 0.299 - 3TET N3 110 3.892 3.680 0.222 - 3TET C64 111 3.977 3.662 0.448 - 3TET C65 112 4.193 3.975 -0.123 - 3TET C66 113 4.183 3.927 -0.252 - 3TET H39 114 4.504 3.973 -0.350 - 3TET H40 115 4.509 4.098 -0.140 - 3TET H41 116 4.296 4.010 0.390 - 3TET H42 117 4.277 4.458 0.407 - 3TET H43 118 4.444 4.439 0.416 - 3TET H44 119 4.367 4.437 0.565 - 3TET H45 120 4.392 4.384 0.209 - 3TET H46 121 4.359 4.285 -0.012 - 3TET H47 122 4.441 3.822 0.056 - 3TET H48 123 4.390 3.567 0.043 - 3TET H49 124 4.196 3.482 0.157 - 3TET H50 125 4.100 3.877 0.301 - 3TET H51 126 3.998 3.512 0.302 - 3TET H52 127 3.867 3.777 0.244 - 3TET H53 128 4.070 3.670 0.504 - 3TET H54 129 3.909 3.586 0.490 - 3TET H55 130 3.937 3.762 0.456 - 3TET H56 131 4.101 3.968 -0.065 - 3TET H57 132 4.085 3.895 -0.287 - 4TET C67 133 3.827 3.616 0.121 - 4TET O7 134 3.830 3.490 0.115 - 4TET C68 135 3.733 3.692 0.038 - 4TET C69 136 3.613 3.642 -0.004 - 4TET C70 137 3.531 3.712 -0.094 - 4TET C71 138 3.567 3.841 -0.139 - 4TET C72 139 3.484 3.917 -0.238 - 4TET C73 140 3.463 4.053 -0.225 - 4TET C74 141 3.392 4.110 -0.332 - 4TET C75 142 3.342 4.042 -0.444 - 4TET O8 143 3.295 4.118 -0.549 - 4TET C76 144 3.266 4.054 -0.677 - 4TET C77 145 3.357 3.906 -0.447 - 4TET C78 146 3.432 3.837 -0.346 - 4TET C79 147 3.504 4.139 -0.109 - 4TET C80 148 3.573 4.257 -0.135 - 4TET C81 149 3.619 4.333 -0.027 - 4TET C82 150 3.585 4.301 0.107 - 4TET C83 151 3.532 4.175 0.136 - 4TET C84 152 3.490 4.095 0.027 - 4TET C85 153 3.526 4.123 0.277 - 4TET N4 154 3.628 4.021 0.298 - 4TET C86 155 3.387 4.070 0.321 - 4TET C87 156 3.692 3.893 -0.092 - 4TET C88 157 3.770 3.820 -0.009 - 4TET H58 158 3.577 3.545 0.028 - 4TET H59 159 3.433 3.676 -0.126 - 4TET H60 160 3.394 4.219 -0.322 - 4TET H61 161 3.341 3.982 -0.711 - 4TET H62 162 3.246 4.132 -0.750 - 4TET H63 163 3.170 4.002 -0.661 - 4TET H64 164 3.322 3.845 -0.530 - 4TET H65 165 3.454 3.733 -0.368 - 4TET H66 166 3.598 4.286 -0.236 - 4TET H67 167 3.677 4.422 -0.048 - 4TET H68 168 3.620 4.366 0.187 - 4TET H69 169 3.448 3.996 0.046 - 4TET H70 170 3.546 4.211 0.339 - 4TET H71 171 3.614 3.937 0.243 - 4TET H72 172 3.386 4.012 0.415 - 4TET H73 173 3.346 4.010 0.240 - 4TET H74 174 3.321 4.156 0.337 - 4TET H75 175 3.725 3.989 -0.130 - 4TET H76 176 3.865 3.863 0.019 - 5CAP C89 177 3.581 2.784 0.781 - 5CAP O9 178 3.660 2.776 0.665 - 5CAP H77 179 3.555 2.888 0.796 - 5CAP H78 180 3.637 2.745 0.866 - 5CAP H79 181 3.487 2.729 0.766 - 6CAP C90 182 4.014 4.135 0.461 - 6CAP C91 183 3.934 4.218 0.359 - 6CAP C92 184 3.994 4.210 0.211 - 6CAP C93 185 3.931 4.364 0.407 - 6CAP O10 186 3.796 4.172 0.352 - 6CAP C94 187 3.761 4.050 0.311 - 6CAP O11 188 3.832 3.957 0.282 - 6CAP H80 189 4.106 4.187 0.489 - 6CAP H81 190 4.041 4.033 0.433 - 6CAP H82 191 3.955 4.133 0.554 - 6CAP H83 192 4.087 4.268 0.206 - 6CAP H84 193 3.922 4.244 0.136 - 6CAP H85 194 4.013 4.107 0.183 - 6CAP H86 195 3.893 4.369 0.510 - 6CAP H87 196 4.030 4.411 0.398 - 6CAP H88 197 3.864 4.421 0.342 - 4.33260 4.33260 4.33260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146000.0 - 197 - 1TET C1 1 4.291 2.978 0.705 - 1TET O1 2 4.331 3.091 0.691 - 1TET C2 3 4.238 2.898 0.587 - 1TET C3 4 4.262 2.941 0.459 - 1TET C4 5 4.210 2.870 0.345 - 1TET C5 6 4.130 2.753 0.363 - 1TET C6 7 4.092 2.663 0.243 - 1TET C7 8 4.067 2.710 0.108 - 1TET C8 9 4.034 2.621 0.004 - 1TET C9 10 4.020 2.487 0.026 - 1TET O2 11 3.993 2.413 -0.087 - 1TET C10 12 3.932 2.282 -0.073 - 1TET C11 13 4.038 2.437 0.157 - 1TET C12 14 4.078 2.524 0.265 - 1TET C13 15 4.073 2.850 0.068 - 1TET C14 16 4.164 2.888 -0.028 - 1TET C15 17 4.172 3.023 -0.065 - 1TET C16 18 4.090 3.118 -0.005 - 1TET C17 19 3.988 3.079 0.083 - 1TET C18 20 3.986 2.942 0.121 - 1TET C19 21 3.883 3.172 0.146 - 1TET N1 22 3.828 3.256 0.044 - 1TET C20 23 3.951 3.260 0.254 - 1TET C21 24 4.106 2.717 0.495 - 1TET C22 25 4.153 2.789 0.608 - 1TET H1 26 4.332 3.021 0.439 - 1TET H2 27 4.237 2.910 0.249 - 1TET H3 28 4.012 2.658 -0.095 - 1TET H4 29 3.825 2.303 -0.063 - 1TET H5 30 3.963 2.220 0.010 - 1TET H6 31 3.950 2.232 -0.169 - 1TET H7 32 4.027 2.332 0.181 - 1TET H8 33 4.086 2.482 0.365 - 1TET H9 34 4.227 2.819 -0.082 - 1TET H10 35 4.240 3.058 -0.144 - 1TET H11 36 4.108 3.220 -0.035 - 1TET H12 37 3.908 2.895 0.180 - 1TET H13 38 3.804 3.106 0.184 - 1TET H14 39 3.857 3.354 0.038 - 1TET H15 40 3.989 3.198 0.336 - 1TET H16 41 3.884 3.339 0.290 - 1TET H17 42 4.039 3.309 0.212 - 1TET H18 43 4.048 2.627 0.517 - 1TET H19 44 4.124 2.752 0.706 - 2TET C23 45 3.728 3.222 -0.047 - 2TET O3 46 3.672 3.113 -0.042 - 2TET C24 47 3.696 3.317 -0.156 - 2TET C25 48 3.798 3.398 -0.212 - 2TET C26 49 3.770 3.476 -0.330 - 2TET C27 50 3.643 3.473 -0.392 - 2TET C28 51 3.610 3.543 -0.523 - 2TET C29 52 3.710 3.574 -0.620 - 2TET C30 53 3.662 3.639 -0.733 - 2TET C31 54 3.527 3.672 -0.754 - 2TET O4 55 3.503 3.739 -0.876 - 2TET C32 56 3.372 3.752 -0.920 - 2TET C33 57 3.436 3.645 -0.655 - 2TET C34 58 3.477 3.586 -0.539 - 2TET C35 59 3.845 3.532 -0.621 - 2TET C36 60 3.877 3.392 -0.625 - 2TET C37 61 4.005 3.348 -0.646 - 2TET C38 62 4.103 3.444 -0.642 - 2TET C39 63 4.080 3.581 -0.633 - 2TET C40 64 3.948 3.625 -0.626 - 2TET C41 65 4.194 3.676 -0.629 - 2TET N2 66 4.200 3.743 -0.500 - 2TET C42 67 4.177 3.781 -0.738 - 2TET C43 68 3.546 3.396 -0.329 - 2TET C44 69 3.564 3.316 -0.217 - 2TET H20 70 3.894 3.393 -0.162 - 2TET H21 71 3.852 3.537 -0.366 - 2TET H22 72 3.740 3.666 -0.804 - 2TET H23 73 3.338 3.657 -0.964 - 2TET H24 74 3.361 3.824 -1.000 - 2TET H25 75 3.317 3.794 -0.836 - 2TET H26 76 3.330 3.667 -0.662 - 2TET H27 77 3.402 3.577 -0.461 - 2TET H28 78 3.803 3.316 -0.606 - 2TET H29 79 4.016 3.241 -0.657 - 2TET H30 80 4.206 3.413 -0.656 - 2TET H31 81 3.937 3.733 -0.621 - 2TET H32 82 4.286 3.621 -0.648 - 2TET H33 83 4.109 3.747 -0.454 - 2TET H34 84 4.265 3.843 -0.754 - 2TET H35 85 4.089 3.840 -0.711 - 2TET H36 86 4.151 3.723 -0.827 - 2TET H37 87 3.449 3.391 -0.375 - 2TET H38 88 3.488 3.254 -0.171 - 3TET C45 89 4.306 3.810 -0.445 - 3TET O5 90 4.408 3.812 -0.521 - 3TET C46 91 4.302 3.888 -0.321 - 3TET C47 92 4.407 3.974 -0.274 - 3TET C48 93 4.409 4.045 -0.153 - 3TET C49 94 4.297 4.033 -0.077 - 3TET C50 95 4.285 4.114 0.048 - 3TET C51 96 4.248 4.059 0.174 - 3TET C52 97 4.231 4.148 0.279 - 3TET C53 98 4.246 4.285 0.270 - 3TET O6 99 4.244 4.378 0.374 - 3TET C54 100 4.198 4.328 0.495 - 3TET C55 101 4.278 4.342 0.148 - 3TET C56 102 4.298 4.256 0.039 - 3TET C57 103 4.244 3.917 0.201 - 3TET C58 104 4.352 3.833 0.179 - 3TET C59 105 4.346 3.695 0.209 - 3TET C60 106 4.224 3.637 0.255 - 3TET C61 107 4.116 3.718 0.272 - 3TET C62 108 4.124 3.856 0.246 - 3TET C63 109 3.985 3.650 0.317 - 3TET N3 110 3.885 3.712 0.228 - 3TET C64 111 3.958 3.694 0.460 - 3TET C65 112 4.192 3.946 -0.117 - 3TET C66 113 4.196 3.872 -0.234 - 3TET H39 114 4.499 3.972 -0.331 - 3TET H40 115 4.490 4.109 -0.121 - 3TET H41 116 4.219 4.099 0.375 - 3TET H42 117 4.256 4.237 0.512 - 3TET H43 118 4.093 4.299 0.487 - 3TET H44 119 4.205 4.406 0.572 - 3TET H45 120 4.299 4.448 0.136 - 3TET H46 121 4.314 4.292 -0.062 - 3TET H47 122 4.446 3.874 0.142 - 3TET H48 123 4.438 3.636 0.206 - 3TET H49 124 4.219 3.530 0.273 - 3TET H50 125 4.033 3.913 0.269 - 3TET H51 126 3.981 3.541 0.313 - 3TET H52 127 3.829 3.793 0.255 - 3TET H53 128 4.050 3.673 0.515 - 3TET H54 129 3.867 3.643 0.495 - 3TET H55 130 3.945 3.803 0.464 - 3TET H56 131 4.105 3.924 -0.056 - 3TET H57 132 4.113 3.805 -0.256 - 4TET C67 133 3.863 3.658 0.102 - 4TET O7 134 3.913 3.549 0.071 - 4TET C68 135 3.798 3.743 -0.005 - 4TET C69 136 3.702 3.695 -0.093 - 4TET C70 137 3.653 3.771 -0.196 - 4TET C71 138 3.691 3.908 -0.218 - 4TET C72 139 3.635 3.989 -0.330 - 4TET C73 140 3.585 4.117 -0.310 - 4TET C74 141 3.542 4.186 -0.420 - 4TET C75 142 3.540 4.133 -0.552 - 4TET O8 143 3.484 4.207 -0.655 - 4TET C76 144 3.458 4.143 -0.775 - 4TET C77 145 3.596 4.006 -0.569 - 4TET C78 146 3.635 3.930 -0.456 - 4TET C79 147 3.554 4.163 -0.172 - 4TET C80 148 3.577 4.300 -0.140 - 4TET C81 149 3.557 4.343 -0.011 - 4TET C82 150 3.510 4.261 0.091 - 4TET C83 151 3.471 4.127 0.054 - 4TET C84 152 3.503 4.078 -0.070 - 4TET C85 153 3.424 4.042 0.164 - 4TET N4 154 3.529 3.965 0.224 - 4TET C86 155 3.312 3.942 0.126 - 4TET C87 156 3.780 3.958 -0.120 - 4TET C88 157 3.834 3.882 -0.018 - 4TET H58 158 3.676 3.590 -0.091 - 4TET H59 159 3.587 3.717 -0.264 - 4TET H60 160 3.504 4.286 -0.408 - 4TET H61 161 3.552 4.124 -0.829 - 4TET H62 162 3.406 4.215 -0.839 - 4TET H63 163 3.401 4.052 -0.757 - 4TET H64 164 3.599 3.956 -0.664 - 4TET H65 165 3.669 3.826 -0.462 - 4TET H66 166 3.632 4.357 -0.214 - 4TET H67 167 3.597 4.439 0.023 - 4TET H68 168 3.512 4.280 0.198 - 4TET H69 169 3.483 3.976 -0.101 - 4TET H70 170 3.375 4.106 0.238 - 4TET H71 171 3.566 3.893 0.163 - 4TET H72 172 3.294 3.878 0.213 - 4TET H73 173 3.351 3.882 0.044 - 4TET H74 174 3.222 3.994 0.095 - 4TET H75 175 3.804 4.064 -0.129 - 4TET H76 176 3.905 3.919 0.055 - 5CAP C89 177 4.342 2.978 0.933 - 5CAP O9 178 4.290 2.904 0.820 - 5CAP H77 179 4.354 2.920 1.025 - 5CAP H78 180 4.276 3.062 0.958 - 5CAP H79 181 4.440 3.019 0.907 - 6CAP C90 182 3.613 4.261 0.580 - 6CAP C91 183 3.670 4.128 0.523 - 6CAP C92 184 3.631 4.018 0.619 - 6CAP C93 185 3.820 4.137 0.513 - 6CAP O10 186 3.597 4.119 0.399 - 6CAP C94 187 3.614 4.013 0.322 - 6CAP O11 188 3.720 3.945 0.317 - 6CAP H80 189 3.660 4.342 0.523 - 6CAP H81 190 3.630 4.275 0.686 - 6CAP H82 191 3.505 4.257 0.559 - 6CAP H83 192 3.524 4.013 0.640 - 6CAP H84 193 3.685 4.028 0.715 - 6CAP H85 194 3.658 3.917 0.589 - 6CAP H86 195 3.875 4.043 0.499 - 6CAP H87 196 3.845 4.201 0.428 - 6CAP H88 197 3.849 4.186 0.607 - 4.34553 4.34553 4.34553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152000.0 - 197 - 1TET C1 1 3.640 2.836 0.635 - 1TET O1 2 3.523 2.797 0.617 - 1TET C2 3 3.743 2.804 0.533 - 1TET C3 4 3.715 2.712 0.427 - 1TET C4 5 3.810 2.661 0.341 - 1TET C5 6 3.936 2.716 0.342 - 1TET C6 7 4.037 2.663 0.248 - 1TET C7 8 4.120 2.745 0.175 - 1TET C8 9 4.233 2.691 0.112 - 1TET C9 10 4.255 2.554 0.097 - 1TET O2 11 4.367 2.520 0.017 - 1TET C10 12 4.419 2.386 0.025 - 1TET C11 13 4.166 2.467 0.156 - 1TET C12 14 4.056 2.525 0.231 - 1TET C13 15 4.099 2.891 0.166 - 1TET C14 16 4.210 2.973 0.181 - 1TET C15 17 4.196 3.109 0.172 - 1TET C16 18 4.073 3.171 0.153 - 1TET C17 19 3.958 3.084 0.141 - 1TET C18 20 3.970 2.944 0.141 - 1TET C19 21 3.832 3.157 0.119 - 1TET N1 22 3.828 3.227 -0.013 - 1TET C20 23 3.786 3.249 0.239 - 1TET C21 24 3.967 2.812 0.437 - 1TET C22 25 3.876 2.855 0.535 - 1TET H1 26 3.616 2.667 0.423 - 1TET H2 27 3.774 2.579 0.279 - 1TET H3 28 4.308 2.747 0.056 - 1TET H4 29 4.519 2.383 -0.019 - 1TET H5 30 4.346 2.317 -0.017 - 1TET H6 31 4.430 2.352 0.129 - 1TET H7 32 4.186 2.360 0.151 - 1TET H8 33 3.989 2.461 0.287 - 1TET H9 34 4.308 2.928 0.186 - 1TET H10 35 4.287 3.170 0.174 - 1TET H11 36 4.070 3.278 0.139 - 1TET H12 37 3.887 2.874 0.132 - 1TET H13 38 3.759 3.076 0.115 - 1TET H14 39 3.846 3.326 -0.011 - 1TET H15 40 3.686 3.290 0.224 - 1TET H16 41 3.856 3.333 0.246 - 1TET H17 42 3.772 3.198 0.335 - 1TET H18 43 4.072 2.841 0.433 - 1TET H19 44 3.908 2.927 0.608 - 2TET C23 45 3.779 3.177 -0.132 - 2TET O3 46 3.752 3.056 -0.146 - 2TET C24 47 3.743 3.273 -0.239 - 2TET C25 48 3.796 3.405 -0.241 - 2TET C26 49 3.771 3.491 -0.342 - 2TET C27 50 3.688 3.452 -0.450 - 2TET C28 51 3.655 3.546 -0.565 - 2TET C29 52 3.752 3.606 -0.649 - 2TET C30 53 3.708 3.697 -0.749 - 2TET C31 54 3.572 3.729 -0.763 - 2TET O4 55 3.547 3.825 -0.857 - 2TET C32 56 3.410 3.853 -0.890 - 2TET C33 57 3.476 3.662 -0.682 - 2TET C34 58 3.518 3.561 -0.593 - 2TET C35 59 3.898 3.578 -0.641 - 2TET C36 60 3.953 3.450 -0.621 - 2TET C37 61 4.088 3.424 -0.632 - 2TET C38 62 4.176 3.528 -0.652 - 2TET C39 63 4.133 3.664 -0.658 - 2TET C40 64 3.991 3.686 -0.661 - 2TET C41 65 4.236 3.779 -0.667 - 2TET N2 66 4.222 3.875 -0.562 - 2TET C42 67 4.207 3.848 -0.802 - 2TET C43 68 3.636 3.318 -0.446 - 2TET C44 69 3.665 3.224 -0.346 - 2TET H20 70 3.863 3.443 -0.164 - 2TET H21 71 3.826 3.584 -0.338 - 2TET H22 72 3.780 3.744 -0.815 - 2TET H23 73 3.398 3.939 -0.957 - 2TET H24 74 3.345 3.868 -0.803 - 2TET H25 75 3.369 3.763 -0.936 - 2TET H26 76 3.369 3.673 -0.697 - 2TET H27 77 3.450 3.510 -0.524 - 2TET H28 78 3.888 3.363 -0.608 - 2TET H29 79 4.128 3.325 -0.612 - 2TET H30 80 4.281 3.504 -0.660 - 2TET H31 81 3.951 3.785 -0.679 - 2TET H32 82 4.335 3.735 -0.660 - 2TET H33 83 4.135 3.879 -0.509 - 2TET H34 84 4.185 3.775 -0.880 - 2TET H35 85 4.295 3.907 -0.829 - 2TET H36 86 4.131 3.926 -0.800 - 2TET H37 87 3.585 3.289 -0.537 - 2TET H38 88 3.631 3.123 -0.358 - 3TET C45 89 4.320 3.966 -0.515 - 3TET O5 90 4.420 3.980 -0.580 - 3TET C46 91 4.312 4.021 -0.374 - 3TET C47 92 4.220 3.980 -0.275 - 3TET C48 93 4.227 4.023 -0.144 - 3TET C49 94 4.336 4.109 -0.114 - 3TET C50 95 4.334 4.162 0.018 - 3TET C51 96 4.340 4.080 0.139 - 3TET C52 97 4.350 4.139 0.267 - 3TET C53 98 4.347 4.282 0.284 - 3TET O6 99 4.356 4.322 0.417 - 3TET C54 100 4.330 4.463 0.435 - 3TET C55 101 4.327 4.363 0.167 - 3TET C56 102 4.323 4.298 0.040 - 3TET C57 103 4.333 3.935 0.135 - 3TET C58 104 4.449 3.864 0.102 - 3TET C59 105 4.449 3.727 0.109 - 3TET C60 106 4.345 3.651 0.155 - 3TET C61 107 4.224 3.716 0.191 - 3TET C62 108 4.222 3.860 0.175 - 3TET C63 109 4.103 3.631 0.239 - 3TET N3 110 3.983 3.678 0.178 - 3TET C64 111 4.091 3.637 0.389 - 3TET C65 112 4.431 4.144 -0.207 - 3TET C66 113 4.417 4.107 -0.336 - 3TET H39 114 4.128 3.927 -0.297 - 3TET H40 115 4.143 4.011 -0.077 - 3TET H41 116 4.352 4.075 0.354 - 3TET H42 117 4.408 4.526 0.391 - 3TET H43 118 4.326 4.474 0.544 - 3TET H44 119 4.233 4.487 0.393 - 3TET H45 120 4.332 4.471 0.174 - 3TET H46 121 4.316 4.358 -0.051 - 3TET H47 122 4.540 3.918 0.079 - 3TET H48 123 4.541 3.679 0.075 - 3TET H49 124 4.357 3.543 0.166 - 3TET H50 125 4.136 3.919 0.208 - 3TET H51 126 4.120 3.528 0.205 - 3TET H52 127 3.952 3.772 0.202 - 3TET H53 128 4.074 3.739 0.427 - 3TET H54 129 4.176 3.592 0.441 - 3TET H55 130 4.000 3.587 0.423 - 3TET H56 131 4.516 4.207 -0.181 - 3TET H57 132 4.487 4.138 -0.413 - 4TET C67 133 3.913 3.607 0.081 - 4TET O7 134 3.937 3.494 0.059 - 4TET C68 135 3.792 3.664 0.022 - 4TET C69 136 3.678 3.584 0.001 - 4TET C70 137 3.571 3.643 -0.072 - 4TET C71 138 3.565 3.779 -0.118 - 4TET C72 139 3.446 3.835 -0.186 - 4TET C73 140 3.397 3.966 -0.167 - 4TET C74 141 3.294 4.015 -0.260 - 4TET C75 142 3.244 3.928 -0.356 - 4TET O8 143 3.153 3.977 -0.446 - 4TET C76 144 3.140 3.919 -0.568 - 4TET C77 145 3.287 3.791 -0.364 - 4TET C78 146 3.391 3.751 -0.282 - 4TET C79 147 3.448 4.061 -0.062 - 4TET C80 148 3.472 4.195 -0.093 - 4TET C81 149 3.513 4.280 0.016 - 4TET C82 150 3.540 4.227 0.140 - 4TET C83 151 3.522 4.098 0.168 - 4TET C84 152 3.466 4.009 0.072 - 4TET C85 153 3.546 4.051 0.312 - 4TET N4 154 3.653 3.959 0.293 - 4TET C86 155 3.421 3.972 0.369 - 4TET C87 156 3.679 3.856 -0.090 - 4TET C88 157 3.791 3.800 -0.025 - 4TET H58 158 3.675 3.480 0.027 - 4TET H59 159 3.486 3.581 -0.096 - 4TET H60 160 3.257 4.117 -0.261 - 4TET H61 161 3.236 3.914 -0.620 - 4TET H62 162 3.070 3.982 -0.624 - 4TET H63 163 3.095 3.819 -0.560 - 4TET H64 164 3.248 3.722 -0.438 - 4TET H65 165 3.442 3.657 -0.300 - 4TET H66 166 3.456 4.236 -0.192 - 4TET H67 167 3.532 4.386 0.003 - 4TET H68 168 3.571 4.294 0.221 - 4TET H69 169 3.447 3.906 0.099 - 4TET H70 170 3.568 4.131 0.383 - 4TET H71 171 3.646 3.895 0.215 - 4TET H72 172 3.430 3.868 0.337 - 4TET H73 173 3.329 4.015 0.330 - 4TET H74 174 3.432 3.964 0.478 - 4TET H75 175 3.689 3.960 -0.120 - 4TET H76 176 3.872 3.864 0.008 - 5CAP C89 177 3.598 2.933 0.855 - 5CAP O9 178 3.689 2.906 0.748 - 5CAP H77 179 3.507 2.873 0.854 - 5CAP H78 180 3.563 3.037 0.863 - 5CAP H79 181 3.653 2.906 0.945 - 6CAP C90 182 3.914 4.304 0.464 - 6CAP C91 183 3.931 4.176 0.382 - 6CAP C92 184 4.039 4.101 0.457 - 6CAP C93 185 3.977 4.208 0.237 - 6CAP O10 186 3.799 4.115 0.380 - 6CAP C94 187 3.781 4.001 0.312 - 6CAP O11 188 3.864 3.932 0.272 - 6CAP H80 189 3.826 4.362 0.436 - 6CAP H81 190 4.000 4.371 0.459 - 6CAP H82 191 3.895 4.272 0.568 - 6CAP H83 192 4.043 4.001 0.414 - 6CAP H84 193 4.014 4.086 0.562 - 6CAP H85 194 4.138 4.146 0.450 - 6CAP H86 195 4.062 4.277 0.232 - 6CAP H87 196 4.003 4.118 0.182 - 6CAP H88 197 3.895 4.258 0.183 - 4.33729 4.33729 4.33729 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174000.0 - 197 - 1TET C1 1 3.841 2.998 0.679 - 1TET O1 2 3.802 2.883 0.707 - 1TET C2 3 3.931 3.028 0.567 - 1TET C3 4 3.969 2.929 0.480 - 1TET C4 5 4.058 2.955 0.379 - 1TET C5 6 4.106 3.085 0.354 - 1TET C6 7 4.197 3.111 0.241 - 1TET C7 8 4.176 3.067 0.107 - 1TET C8 9 4.270 3.093 0.007 - 1TET C9 10 4.393 3.154 0.031 - 1TET O2 11 4.485 3.183 -0.068 - 1TET C10 12 4.627 3.201 -0.035 - 1TET C11 13 4.415 3.192 0.169 - 1TET C12 14 4.318 3.174 0.268 - 1TET C13 15 4.055 2.988 0.076 - 1TET C14 16 4.066 2.856 0.043 - 1TET C15 17 3.948 2.778 0.019 - 1TET C16 18 3.824 2.842 0.032 - 1TET C17 19 3.815 2.981 0.059 - 1TET C18 20 3.931 3.053 0.079 - 1TET C19 21 3.684 3.057 0.082 - 1TET N1 22 3.663 3.151 -0.026 - 1TET C20 23 3.687 3.130 0.212 - 1TET C21 24 4.075 3.191 0.444 - 1TET C22 25 3.981 3.161 0.545 - 1TET H1 26 3.942 2.825 0.495 - 1TET H2 27 4.094 2.870 0.320 - 1TET H3 28 4.245 3.060 -0.093 - 1TET H4 29 4.664 3.121 0.032 - 1TET H5 30 4.651 3.303 -0.006 - 1TET H6 31 4.685 3.170 -0.122 - 1TET H7 32 4.507 3.245 0.193 - 1TET H8 33 4.351 3.203 0.368 - 1TET H9 34 4.159 2.803 0.029 - 1TET H10 35 3.961 2.673 -0.007 - 1TET H11 36 3.729 2.793 0.019 - 1TET H12 37 3.936 3.158 0.104 - 1TET H13 38 3.604 2.984 0.085 - 1TET H14 39 3.715 3.240 -0.020 - 1TET H15 40 3.587 3.162 0.246 - 1TET H16 41 3.752 3.218 0.205 - 1TET H17 42 3.728 3.062 0.287 - 1TET H18 43 4.130 3.284 0.440 - 1TET H19 44 3.953 3.233 0.620 - 2TET C23 45 3.609 3.117 -0.150 - 2TET O3 46 3.568 3.006 -0.165 - 2TET C24 47 3.598 3.214 -0.264 - 2TET C25 48 3.664 3.337 -0.266 - 2TET C26 49 3.657 3.428 -0.371 - 2TET C27 50 3.585 3.395 -0.485 - 2TET C28 51 3.575 3.492 -0.592 - 2TET C29 52 3.686 3.553 -0.659 - 2TET C30 53 3.660 3.635 -0.766 - 2TET C31 54 3.536 3.682 -0.788 - 2TET O4 55 3.515 3.768 -0.898 - 2TET C32 56 3.384 3.818 -0.930 - 2TET C33 57 3.430 3.630 -0.716 - 2TET C34 58 3.443 3.532 -0.621 - 2TET C35 59 3.830 3.517 -0.643 - 2TET C36 60 3.874 3.376 -0.628 - 2TET C37 61 4.006 3.344 -0.600 - 2TET C38 62 4.099 3.449 -0.593 - 2TET C39 63 4.063 3.581 -0.620 - 2TET C40 64 3.927 3.615 -0.635 - 2TET C41 65 4.172 3.687 -0.608 - 2TET N2 66 4.178 3.728 -0.472 - 2TET C42 67 4.142 3.812 -0.692 - 2TET C43 68 3.507 3.276 -0.490 - 2TET C44 69 3.516 3.186 -0.380 - 2TET H20 70 3.721 3.367 -0.178 - 2TET H21 71 3.708 3.524 -0.372 - 2TET H22 72 3.738 3.657 -0.839 - 2TET H23 73 3.317 3.740 -0.969 - 2TET H24 74 3.392 3.881 -1.019 - 2TET H25 75 3.338 3.877 -0.850 - 2TET H26 76 3.332 3.671 -0.736 - 2TET H27 77 3.357 3.498 -0.564 - 2TET H28 78 3.797 3.300 -0.620 - 2TET H29 79 4.034 3.241 -0.578 - 2TET H30 80 4.205 3.430 -0.576 - 2TET H31 81 3.906 3.721 -0.645 - 2TET H32 82 4.267 3.650 -0.648 - 2TET H33 83 4.095 3.727 -0.414 - 2TET H34 84 4.115 3.784 -0.795 - 2TET H35 85 4.233 3.873 -0.694 - 2TET H36 86 4.061 3.876 -0.657 - 2TET H37 87 3.445 3.246 -0.573 - 2TET H38 88 3.462 3.093 -0.391 - 3TET C45 89 4.297 3.771 -0.415 - 3TET O5 90 4.396 3.786 -0.487 - 3TET C46 91 4.303 3.816 -0.271 - 3TET C47 92 4.193 3.810 -0.188 - 3TET C48 93 4.208 3.855 -0.057 - 3TET C49 94 4.330 3.895 -0.003 - 3TET C50 95 4.358 3.932 0.138 - 3TET C51 96 4.328 3.844 0.244 - 3TET C52 97 4.362 3.889 0.376 - 3TET C53 98 4.418 4.010 0.400 - 3TET O6 99 4.431 4.046 0.534 - 3TET C54 100 4.465 4.185 0.561 - 3TET C55 101 4.448 4.095 0.293 - 3TET C56 102 4.415 4.055 0.163 - 3TET C57 103 4.281 3.708 0.217 - 3TET C58 104 4.352 3.614 0.144 - 3TET C59 105 4.299 3.492 0.111 - 3TET C60 106 4.178 3.453 0.154 - 3TET C61 107 4.104 3.538 0.234 - 3TET C62 108 4.157 3.664 0.263 - 3TET C63 109 3.964 3.503 0.284 - 3TET N3 110 3.863 3.579 0.217 - 3TET C64 111 3.955 3.541 0.433 - 3TET C65 112 4.442 3.896 -0.090 - 3TET C66 113 4.428 3.855 -0.219 - 3TET H39 114 4.096 3.775 -0.222 - 3TET H40 115 4.126 3.830 0.009 - 3TET H41 116 4.348 3.831 0.466 - 3TET H42 117 4.459 4.206 0.668 - 3TET H43 118 4.390 4.252 0.516 - 3TET H44 119 4.566 4.206 0.523 - 3TET H45 120 4.499 4.191 0.292 - 3TET H46 121 4.438 4.116 0.077 - 3TET H47 122 4.452 3.639 0.110 - 3TET H48 123 4.356 3.415 0.060 - 3TET H49 124 4.140 3.352 0.143 - 3TET H50 125 4.104 3.741 0.319 - 3TET H51 126 3.941 3.396 0.283 - 3TET H52 127 3.865 3.679 0.238 - 3TET H53 128 3.944 3.648 0.444 - 3TET H54 129 4.044 3.510 0.489 - 3TET H55 130 3.870 3.486 0.476 - 3TET H56 131 4.541 3.917 -0.051 - 3TET H57 132 4.519 3.852 -0.278 - 4TET C67 133 3.807 3.542 0.095 - 4TET O7 134 3.814 3.423 0.068 - 4TET C68 135 3.731 3.632 0.010 - 4TET C69 136 3.787 3.745 -0.036 - 4TET C70 137 3.714 3.831 -0.126 - 4TET C71 138 3.588 3.791 -0.181 - 4TET C72 139 3.500 3.868 -0.281 - 4TET C73 140 3.478 4.009 -0.264 - 4TET C74 141 3.396 4.079 -0.356 - 4TET C75 142 3.323 4.018 -0.461 - 4TET O8 143 3.237 4.068 -0.549 - 4TET C76 144 3.228 4.213 -0.553 - 4TET C77 145 3.344 3.877 -0.479 - 4TET C78 146 3.432 3.807 -0.392 - 4TET C79 147 3.527 4.097 -0.158 - 4TET C80 148 3.588 4.224 -0.184 - 4TET C81 149 3.634 4.305 -0.080 - 4TET C82 150 3.622 4.267 0.055 - 4TET C83 151 3.574 4.136 0.086 - 4TET C84 152 3.527 4.052 -0.020 - 4TET C85 153 3.570 4.084 0.227 - 4TET N4 154 3.649 3.960 0.234 - 4TET C86 155 3.437 4.049 0.282 - 4TET C87 156 3.541 3.672 -0.138 - 4TET C88 157 3.610 3.594 -0.043 - 4TET H58 158 3.887 3.774 -0.003 - 4TET H59 159 3.754 3.925 -0.163 - 4TET H60 160 3.376 4.185 -0.341 - 4TET H61 161 3.321 4.257 -0.590 - 4TET H62 162 3.199 4.260 -0.459 - 4TET H63 163 3.148 4.237 -0.624 - 4TET H64 164 3.307 3.837 -0.572 - 4TET H65 165 3.454 3.704 -0.417 - 4TET H66 166 3.586 4.267 -0.283 - 4TET H67 167 3.690 4.398 -0.094 - 4TET H68 168 3.668 4.329 0.131 - 4TET H69 169 3.490 3.955 0.012 - 4TET H70 170 3.602 4.156 0.303 - 4TET H71 171 3.652 3.898 0.153 - 4TET H72 172 3.391 3.967 0.226 - 4TET H73 173 3.378 4.142 0.283 - 4TET H74 174 3.442 4.018 0.387 - 4TET H75 175 3.453 3.628 -0.187 - 4TET H76 176 3.563 3.499 -0.015 - 5CAP C89 177 3.708 3.098 0.849 - 5CAP O9 178 3.798 3.109 0.739 - 5CAP H77 179 3.610 3.075 0.806 - 5CAP H78 180 3.698 3.189 0.908 - 5CAP H79 181 3.734 3.017 0.920 - 6CAP C90 182 4.007 3.966 0.485 - 6CAP C91 183 3.940 4.080 0.413 - 6CAP C92 184 4.017 4.116 0.282 - 6CAP C93 185 3.940 4.203 0.501 - 6CAP O10 186 3.801 4.049 0.380 - 6CAP C94 187 3.769 3.953 0.298 - 6CAP O11 188 3.841 3.865 0.261 - 6CAP H80 189 3.950 3.874 0.468 - 6CAP H81 190 4.000 3.977 0.593 - 6CAP H82 191 4.110 3.955 0.453 - 6CAP H83 192 4.041 4.030 0.220 - 6CAP H84 193 4.110 4.165 0.315 - 6CAP H85 194 3.958 4.182 0.220 - 6CAP H86 195 4.041 4.227 0.534 - 6CAP H87 196 3.892 4.292 0.458 - 6CAP H88 197 3.882 4.172 0.588 - 4.34451 4.34451 4.34451 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182000.0 - 197 - 1TET C1 1 3.830 2.839 0.698 - 1TET O1 2 3.710 2.800 0.710 - 1TET C2 3 3.903 2.789 0.582 - 1TET C3 4 3.849 2.684 0.504 - 1TET C4 5 3.915 2.639 0.392 - 1TET C5 6 4.040 2.698 0.351 - 1TET C6 7 4.109 2.642 0.235 - 1TET C7 8 4.159 2.716 0.127 - 1TET C8 9 4.214 2.655 0.014 - 1TET C9 10 4.204 2.512 -0.003 - 1TET O2 11 4.244 2.443 -0.112 - 1TET C10 12 4.271 2.301 -0.114 - 1TET C11 13 4.160 2.438 0.110 - 1TET C12 14 4.112 2.504 0.223 - 1TET C13 15 4.143 2.862 0.117 - 1TET C14 16 4.258 2.935 0.096 - 1TET C15 17 4.251 3.075 0.087 - 1TET C16 18 4.135 3.137 0.100 - 1TET C17 19 4.016 3.066 0.124 - 1TET C18 20 4.020 2.931 0.127 - 1TET C19 21 3.882 3.133 0.122 - 1TET N1 22 3.865 3.204 -0.006 - 1TET C20 23 3.873 3.232 0.241 - 1TET C21 24 4.088 2.805 0.427 - 1TET C22 25 4.023 2.843 0.542 - 1TET H1 26 3.755 2.633 0.526 - 1TET H2 27 3.866 2.559 0.337 - 1TET H3 28 4.238 2.721 -0.069 - 1TET H4 29 4.339 2.280 -0.031 - 1TET H5 30 4.329 2.272 -0.201 - 1TET H6 31 4.176 2.247 -0.118 - 1TET H7 32 4.136 2.332 0.111 - 1TET H8 33 4.076 2.440 0.303 - 1TET H9 34 4.356 2.890 0.088 - 1TET H10 35 4.342 3.129 0.065 - 1TET H11 36 4.135 3.245 0.090 - 1TET H12 37 3.934 2.866 0.141 - 1TET H13 38 3.810 3.051 0.132 - 1TET H14 39 3.872 3.306 -0.008 - 1TET H15 40 3.960 3.298 0.245 - 1TET H16 41 3.866 3.183 0.338 - 1TET H17 42 3.788 3.301 0.226 - 1TET H18 43 4.180 2.852 0.397 - 1TET H19 44 4.054 2.927 0.605 - 2TET C23 45 3.780 3.153 -0.103 - 2TET O3 46 3.745 3.035 -0.102 - 2TET C24 47 3.733 3.240 -0.212 - 2TET C25 48 3.785 3.365 -0.226 - 2TET C26 49 3.735 3.445 -0.331 - 2TET C27 50 3.639 3.402 -0.420 - 2TET C28 51 3.611 3.483 -0.534 - 2TET C29 52 3.711 3.548 -0.613 - 2TET C30 53 3.669 3.642 -0.716 - 2TET C31 54 3.537 3.679 -0.725 - 2TET O4 55 3.486 3.767 -0.815 - 2TET C32 56 3.561 3.885 -0.852 - 2TET C33 57 3.441 3.609 -0.651 - 2TET C34 58 3.477 3.519 -0.554 - 2TET C35 59 3.857 3.534 -0.607 - 2TET C36 60 3.900 3.401 -0.611 - 2TET C37 61 4.035 3.367 -0.620 - 2TET C38 62 4.130 3.467 -0.625 - 2TET C39 63 4.089 3.603 -0.618 - 2TET C40 64 3.954 3.633 -0.616 - 2TET C41 65 4.192 3.713 -0.622 - 2TET N2 66 4.195 3.791 -0.498 - 2TET C42 67 4.169 3.804 -0.740 - 2TET C43 68 3.589 3.274 -0.402 - 2TET C44 69 3.633 3.193 -0.300 - 2TET H20 70 3.875 3.404 -0.178 - 2TET H21 71 3.771 3.548 -0.337 - 2TET H22 72 3.742 3.689 -0.779 - 2TET H23 73 3.590 3.943 -0.764 - 2TET H24 74 3.509 3.954 -0.921 - 2TET H25 75 3.652 3.849 -0.900 - 2TET H26 76 3.335 3.633 -0.651 - 2TET H27 77 3.401 3.494 -0.482 - 2TET H28 78 3.829 3.318 -0.606 - 2TET H29 79 4.071 3.265 -0.626 - 2TET H30 80 4.234 3.438 -0.629 - 2TET H31 81 3.923 3.737 -0.623 - 2TET H32 82 4.288 3.663 -0.642 - 2TET H33 83 4.114 3.782 -0.436 - 2TET H34 84 4.259 3.862 -0.766 - 2TET H35 85 4.091 3.878 -0.726 - 2TET H36 86 4.152 3.745 -0.831 - 2TET H37 87 3.514 3.240 -0.473 - 2TET H38 88 3.581 3.098 -0.295 - 3TET C45 89 4.308 3.849 -0.448 - 3TET O5 90 4.416 3.829 -0.503 - 3TET C46 91 4.314 3.912 -0.320 - 3TET C47 92 4.218 3.881 -0.219 - 3TET C48 93 4.224 3.958 -0.099 - 3TET C49 94 4.320 4.059 -0.073 - 3TET C50 95 4.312 4.136 0.052 - 3TET C51 96 4.281 4.072 0.175 - 3TET C52 97 4.262 4.154 0.288 - 3TET C53 98 4.269 4.296 0.293 - 3TET O6 99 4.252 4.363 0.414 - 3TET C54 100 4.233 4.500 0.410 - 3TET C55 101 4.314 4.357 0.173 - 3TET C56 102 4.341 4.277 0.060 - 3TET C57 103 4.281 3.926 0.193 - 3TET C58 104 4.397 3.853 0.146 - 3TET C59 105 4.398 3.712 0.160 - 3TET C60 106 4.288 3.644 0.209 - 3TET C61 107 4.176 3.716 0.249 - 3TET C62 108 4.172 3.859 0.245 - 3TET C63 109 4.047 3.639 0.286 - 3TET N3 110 3.932 3.695 0.209 - 3TET C64 111 4.010 3.659 0.430 - 3TET C65 112 4.409 4.089 -0.176 - 3TET C66 113 4.412 4.015 -0.295 - 3TET H39 114 4.141 3.806 -0.237 - 3TET H40 115 4.147 3.938 -0.024 - 3TET H41 116 4.238 4.110 0.385 - 3TET H42 117 4.330 4.547 0.415 - 3TET H43 118 4.182 4.529 0.502 - 3TET H44 119 4.164 4.523 0.328 - 3TET H45 120 4.331 4.463 0.165 - 3TET H46 121 4.377 4.330 -0.027 - 3TET H47 122 4.480 3.909 0.104 - 3TET H48 123 4.481 3.652 0.127 - 3TET H49 124 4.294 3.536 0.217 - 3TET H50 125 4.085 3.914 0.280 - 3TET H51 126 4.057 3.532 0.261 - 3TET H52 127 3.881 3.776 0.245 - 3TET H53 128 3.914 3.609 0.448 - 3TET H54 129 3.990 3.763 0.454 - 3TET H55 130 4.087 3.612 0.493 - 3TET H56 131 4.480 4.169 -0.159 - 3TET H57 132 4.479 4.048 -0.374 - 4TET C67 133 3.873 3.636 0.100 - 4TET O7 134 3.893 3.519 0.074 - 4TET C68 135 3.775 3.711 0.015 - 4TET C69 136 3.671 3.640 -0.049 - 4TET C70 137 3.584 3.708 -0.128 - 4TET C71 138 3.595 3.846 -0.154 - 4TET C72 139 3.496 3.917 -0.251 - 4TET C73 140 3.451 4.055 -0.226 - 4TET C74 141 3.372 4.116 -0.327 - 4TET C75 142 3.361 4.059 -0.454 - 4TET O8 143 3.300 4.145 -0.549 - 4TET C76 144 3.228 4.098 -0.659 - 4TET C77 145 3.394 3.925 -0.474 - 4TET C78 146 3.461 3.851 -0.374 - 4TET C79 147 3.470 4.128 -0.108 - 4TET C80 148 3.502 4.262 -0.105 - 4TET C81 149 3.530 4.331 0.011 - 4TET C82 150 3.531 4.267 0.137 - 4TET C83 151 3.491 4.132 0.142 - 4TET C84 152 3.463 4.063 0.023 - 4TET C85 153 3.486 4.059 0.274 - 4TET N4 154 3.599 3.976 0.285 - 4TET C86 155 3.362 3.965 0.285 - 4TET C87 156 3.698 3.917 -0.096 - 4TET C88 157 3.788 3.848 -0.006 - 4TET H58 158 3.653 3.535 -0.030 - 4TET H59 159 3.511 3.643 -0.177 - 4TET H60 160 3.338 4.219 -0.320 - 4TET H61 161 3.151 4.168 -0.690 - 4TET H62 162 3.176 4.004 -0.632 - 4TET H63 163 3.297 4.080 -0.743 - 4TET H64 164 3.378 3.880 -0.572 - 4TET H65 165 3.506 3.758 -0.405 - 4TET H66 166 3.500 4.318 -0.199 - 4TET H67 167 3.559 4.435 0.003 - 4TET H68 168 3.551 4.323 0.228 - 4TET H69 169 3.441 3.956 0.021 - 4TET H70 170 3.481 4.134 0.354 - 4TET H71 171 3.610 3.894 0.225 - 4TET H72 172 3.269 4.023 0.277 - 4TET H73 173 3.364 3.914 0.381 - 4TET H74 174 3.365 3.884 0.212 - 4TET H75 175 3.709 4.022 -0.122 - 4TET H76 176 3.868 3.914 0.025 - 5CAP C89 177 3.811 3.001 0.871 - 5CAP O9 178 3.895 2.920 0.784 - 5CAP H77 179 3.745 2.939 0.931 - 5CAP H78 180 3.746 3.065 0.810 - 5CAP H79 181 3.872 3.064 0.937 - 6CAP C90 182 3.836 4.351 0.440 - 6CAP C91 183 3.860 4.208 0.392 - 6CAP C92 184 3.966 4.139 0.491 - 6CAP C93 185 3.909 4.226 0.253 - 6CAP O10 186 3.734 4.141 0.391 - 6CAP C94 187 3.719 4.023 0.332 - 6CAP O11 188 3.804 3.935 0.319 - 6CAP H80 189 3.819 4.351 0.549 - 6CAP H81 190 3.749 4.391 0.387 - 6CAP H82 191 3.925 4.412 0.424 - 6CAP H83 192 4.011 4.052 0.446 - 6CAP H84 193 3.919 4.101 0.583 - 6CAP H85 194 4.036 4.219 0.520 - 6CAP H86 195 3.994 4.295 0.243 - 6CAP H87 196 3.945 4.132 0.209 - 6CAP H88 197 3.821 4.261 0.199 - 4.34052 4.34052 4.34052 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184000.0 - 197 - 1TET C1 1 3.831 3.143 0.608 - 1TET O1 2 3.725 3.096 0.636 - 1TET C2 3 3.930 3.052 0.548 - 1TET C3 4 3.896 2.917 0.527 - 1TET C4 5 3.984 2.829 0.462 - 1TET C5 6 4.113 2.872 0.426 - 1TET C6 7 4.202 2.787 0.348 - 1TET C7 8 4.232 2.823 0.218 - 1TET C8 9 4.318 2.740 0.139 - 1TET C9 10 4.384 2.621 0.193 - 1TET O2 11 4.463 2.550 0.115 - 1TET C10 12 4.475 2.406 0.143 - 1TET C11 13 4.350 2.593 0.323 - 1TET C12 14 4.268 2.676 0.401 - 1TET C13 15 4.169 2.945 0.157 - 1TET C14 16 4.248 3.052 0.111 - 1TET C15 17 4.193 3.163 0.041 - 1TET C16 18 4.055 3.173 0.022 - 1TET C17 19 3.970 3.075 0.078 - 1TET C18 20 4.026 2.956 0.138 - 1TET C19 21 3.820 3.083 0.059 - 1TET N1 22 3.777 3.160 -0.060 - 1TET C20 23 3.752 3.145 0.183 - 1TET C21 24 4.151 3.004 0.465 - 1TET C22 25 4.059 3.091 0.523 - 1TET H1 26 3.797 2.884 0.558 - 1TET H2 27 3.955 2.727 0.439 - 1TET H3 28 4.339 2.764 0.036 - 1TET H4 29 4.375 2.363 0.152 - 1TET H5 30 4.525 2.397 0.240 - 1TET H6 31 4.531 2.352 0.066 - 1TET H7 32 4.378 2.499 0.369 - 1TET H8 33 4.255 2.645 0.504 - 1TET H9 34 4.357 3.053 0.117 - 1TET H10 35 4.260 3.233 -0.007 - 1TET H11 36 4.011 3.260 -0.027 - 1TET H12 37 3.963 2.873 0.169 - 1TET H13 38 3.785 2.979 0.050 - 1TET H14 39 3.787 3.261 -0.051 - 1TET H15 40 3.643 3.133 0.178 - 1TET H16 41 3.776 3.250 0.207 - 1TET H17 42 3.783 3.085 0.268 - 1TET H18 43 4.252 3.034 0.440 - 1TET H19 44 4.098 3.188 0.549 - 2TET C23 45 3.718 3.118 -0.177 - 2TET O3 46 3.676 3.000 -0.181 - 2TET C24 47 3.693 3.216 -0.283 - 2TET C25 48 3.768 3.331 -0.286 - 2TET C26 49 3.739 3.433 -0.381 - 2TET C27 50 3.631 3.424 -0.472 - 2TET C28 51 3.587 3.531 -0.563 - 2TET C29 52 3.669 3.608 -0.640 - 2TET C30 53 3.616 3.710 -0.723 - 2TET C31 54 3.476 3.724 -0.738 - 2TET O4 55 3.413 3.816 -0.815 - 2TET C32 56 3.486 3.891 -0.908 - 2TET C33 57 3.391 3.644 -0.659 - 2TET C34 58 3.443 3.550 -0.573 - 2TET C35 59 3.810 3.580 -0.657 - 2TET C36 60 3.862 3.451 -0.687 - 2TET C37 61 3.998 3.437 -0.702 - 2TET C38 62 4.089 3.546 -0.693 - 2TET C39 63 4.037 3.676 -0.674 - 2TET C40 64 3.901 3.690 -0.654 - 2TET C41 65 4.137 3.791 -0.663 - 2TET N2 66 4.166 3.827 -0.523 - 2TET C42 67 4.094 3.924 -0.733 - 2TET C43 68 3.558 3.301 -0.467 - 2TET C44 69 3.598 3.198 -0.383 - 2TET H20 70 3.862 3.334 -0.231 - 2TET H21 71 3.799 3.524 -0.381 - 2TET H22 72 3.682 3.770 -0.785 - 2TET H23 73 3.421 3.961 -0.961 - 2TET H24 74 3.531 3.840 -0.994 - 2TET H25 75 3.565 3.948 -0.858 - 2TET H26 76 3.284 3.650 -0.682 - 2TET H27 77 3.370 3.491 -0.519 - 2TET H28 78 3.801 3.361 -0.698 - 2TET H29 79 4.042 3.339 -0.723 - 2TET H30 80 4.195 3.528 -0.702 - 2TET H31 81 3.861 3.789 -0.633 - 2TET H32 82 4.229 3.758 -0.709 - 2TET H33 83 4.081 3.848 -0.471 - 2TET H34 84 3.993 3.959 -0.707 - 2TET H35 85 4.091 3.906 -0.841 - 2TET H36 86 4.158 4.010 -0.715 - 2TET H37 87 3.483 3.283 -0.542 - 2TET H38 88 3.553 3.099 -0.390 - 3TET C45 89 4.285 3.864 -0.465 - 3TET O5 90 4.381 3.868 -0.538 - 3TET C46 91 4.289 3.908 -0.322 - 3TET C47 92 4.182 3.881 -0.225 - 3TET C48 93 4.197 3.915 -0.091 - 3TET C49 94 4.311 3.977 -0.041 - 3TET C50 95 4.315 4.017 0.102 - 3TET C51 96 4.298 3.920 0.204 - 3TET C52 97 4.313 3.960 0.343 - 3TET C53 98 4.350 4.088 0.381 - 3TET O6 99 4.348 4.149 0.511 - 3TET C54 100 4.349 4.054 0.616 - 3TET C55 101 4.372 4.179 0.276 - 3TET C56 102 4.371 4.141 0.145 - 3TET C57 103 4.275 3.779 0.173 - 3TET C58 104 4.373 3.696 0.115 - 3TET C59 105 4.345 3.558 0.094 - 3TET C60 106 4.219 3.507 0.137 - 3TET C61 107 4.123 3.588 0.194 - 3TET C62 108 4.159 3.720 0.221 - 3TET C63 109 3.983 3.539 0.229 - 3TET N3 110 3.886 3.612 0.152 - 3TET C64 111 3.959 3.546 0.378 - 3TET C65 112 4.411 4.014 -0.134 - 3TET C66 113 4.399 3.977 -0.266 - 3TET H39 114 4.086 3.841 -0.256 - 3TET H40 115 4.119 3.898 -0.017 - 3TET H41 116 4.299 3.883 0.419 - 3TET H42 117 4.429 3.980 0.612 - 3TET H43 118 4.252 4.005 0.618 - 3TET H44 119 4.356 4.108 0.711 - 3TET H45 120 4.396 4.281 0.304 - 3TET H46 121 4.403 4.214 0.071 - 3TET H47 122 4.466 3.740 0.080 - 3TET H48 123 4.415 3.490 0.046 - 3TET H49 124 4.183 3.405 0.133 - 3TET H50 125 4.086 3.789 0.262 - 3TET H51 126 3.980 3.431 0.213 - 3TET H52 127 3.864 3.705 0.188 - 3TET H53 128 3.874 3.483 0.406 - 3TET H54 129 3.944 3.649 0.410 - 3TET H55 130 4.044 3.502 0.433 - 3TET H56 131 4.496 4.077 -0.109 - 3TET H57 132 4.483 3.982 -0.336 - 4TET C67 133 3.814 3.565 0.043 - 4TET O7 134 3.806 3.441 0.030 - 4TET C68 135 3.732 3.654 -0.038 - 4TET C69 136 3.629 3.611 -0.111 - 4TET C70 137 3.549 3.697 -0.188 - 4TET C71 138 3.571 3.834 -0.185 - 4TET C72 139 3.490 3.937 -0.256 - 4TET C73 140 3.461 4.072 -0.217 - 4TET C74 141 3.385 4.159 -0.309 - 4TET C75 142 3.346 4.115 -0.442 - 4TET O8 143 3.263 4.189 -0.519 - 4TET C76 144 3.239 4.143 -0.650 - 4TET C77 145 3.398 3.988 -0.480 - 4TET C78 146 3.458 3.898 -0.387 - 4TET C79 147 3.494 4.127 -0.082 - 4TET C80 148 3.539 4.258 -0.070 - 4TET C81 149 3.578 4.312 0.051 - 4TET C82 150 3.554 4.238 0.172 - 4TET C83 151 3.507 4.108 0.166 - 4TET C84 152 3.476 4.056 0.040 - 4TET C85 153 3.499 4.027 0.296 - 4TET N4 154 3.594 3.915 0.288 - 4TET C86 155 3.367 3.962 0.321 - 4TET C87 156 3.686 3.878 -0.114 - 4TET C88 157 3.767 3.790 -0.046 - 4TET H58 158 3.600 3.507 -0.105 - 4TET H59 159 3.474 3.647 -0.249 - 4TET H60 160 3.351 4.256 -0.274 - 4TET H61 161 3.328 4.144 -0.715 - 4TET H62 162 3.169 4.213 -0.697 - 4TET H63 163 3.186 4.047 -0.651 - 4TET H64 164 3.380 3.951 -0.580 - 4TET H65 165 3.488 3.803 -0.430 - 4TET H66 166 3.555 4.327 -0.152 - 4TET H67 167 3.616 4.414 0.057 - 4TET H68 168 3.576 4.279 0.271 - 4TET H69 169 3.445 3.952 0.031 - 4TET H70 170 3.517 4.097 0.377 - 4TET H71 171 3.578 3.848 0.214 - 4TET H72 172 3.343 3.897 0.235 - 4TET H73 173 3.290 4.039 0.331 - 4TET H74 174 3.374 3.912 0.418 - 4TET H75 175 3.707 3.985 -0.105 - 4TET H76 176 3.854 3.818 0.014 - 5CAP C89 177 3.781 3.348 0.712 - 5CAP O9 178 3.872 3.271 0.636 - 5CAP H77 179 3.747 3.304 0.807 - 5CAP H78 180 3.687 3.365 0.659 - 5CAP H79 181 3.832 3.441 0.740 - 6CAP C90 182 3.880 4.254 0.431 - 6CAP C91 183 3.895 4.119 0.365 - 6CAP C92 184 3.987 4.032 0.450 - 6CAP C93 185 3.957 4.134 0.224 - 6CAP O10 186 3.761 4.065 0.376 - 6CAP C94 187 3.724 3.948 0.310 - 6CAP O11 188 3.798 3.855 0.289 - 6CAP H80 189 3.861 4.244 0.538 - 6CAP H81 190 3.799 4.307 0.379 - 6CAP H82 191 3.970 4.316 0.442 - 6CAP H83 192 4.006 3.943 0.388 - 6CAP H84 193 3.939 4.007 0.546 - 6CAP H85 194 4.077 4.088 0.471 - 6CAP H86 195 3.994 4.037 0.193 - 6CAP H87 196 3.880 4.169 0.155 - 6CAP H88 197 4.039 4.206 0.220 - 4.33779 4.33779 4.33779 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186000.0 - 197 - 1TET C1 1 3.709 2.917 0.638 - 1TET O1 2 3.608 2.850 0.636 - 1TET C2 3 3.831 2.856 0.563 - 1TET C3 4 3.824 2.727 0.496 - 1TET C4 5 3.925 2.681 0.411 - 1TET C5 6 4.040 2.753 0.399 - 1TET C6 7 4.150 2.697 0.321 - 1TET C7 8 4.214 2.768 0.213 - 1TET C8 9 4.309 2.703 0.126 - 1TET C9 10 4.346 2.569 0.153 - 1TET O2 11 4.444 2.515 0.075 - 1TET C10 12 4.492 2.382 0.088 - 1TET C11 13 4.287 2.504 0.267 - 1TET C12 14 4.191 2.562 0.345 - 1TET C13 15 4.176 2.907 0.180 - 1TET C14 16 4.271 3.006 0.179 - 1TET C15 17 4.230 3.139 0.144 - 1TET C16 18 4.099 3.169 0.117 - 1TET C17 19 4.001 3.066 0.113 - 1TET C18 20 4.042 2.939 0.148 - 1TET C19 21 3.855 3.100 0.089 - 1TET N1 22 3.832 3.190 -0.029 - 1TET C20 23 3.807 3.181 0.209 - 1TET C21 24 4.056 2.881 0.466 - 1TET C22 25 3.947 2.928 0.547 - 1TET H1 26 3.731 2.672 0.494 - 1TET H2 27 3.917 2.590 0.353 - 1TET H3 28 4.350 2.755 0.040 - 1TET H4 29 4.532 2.369 0.189 - 1TET H5 30 4.576 2.366 0.021 - 1TET H6 31 4.408 2.314 0.066 - 1TET H7 32 4.327 2.408 0.299 - 1TET H8 33 4.142 2.503 0.421 - 1TET H9 34 4.375 2.985 0.204 - 1TET H10 35 4.297 3.225 0.138 - 1TET H11 36 4.077 3.272 0.096 - 1TET H12 37 3.973 2.855 0.152 - 1TET H13 38 3.801 3.005 0.080 - 1TET H14 39 3.850 3.289 -0.022 - 1TET H15 40 3.714 3.231 0.181 - 1TET H16 41 3.872 3.259 0.249 - 1TET H17 42 3.775 3.110 0.286 - 1TET H18 43 4.146 2.940 0.472 - 1TET H19 44 3.960 3.019 0.607 - 2TET C23 45 3.759 3.146 -0.142 - 2TET O3 46 3.729 3.032 -0.152 - 2TET C24 47 3.721 3.234 -0.253 - 2TET C25 48 3.760 3.372 -0.246 - 2TET C26 49 3.712 3.462 -0.341 - 2TET C27 50 3.644 3.419 -0.455 - 2TET C28 51 3.608 3.514 -0.563 - 2TET C29 52 3.696 3.587 -0.643 - 2TET C30 53 3.642 3.671 -0.743 - 2TET C31 54 3.507 3.687 -0.758 - 2TET O4 55 3.463 3.779 -0.849 - 2TET C32 56 3.326 3.762 -0.895 - 2TET C33 57 3.420 3.616 -0.677 - 2TET C34 58 3.472 3.535 -0.577 - 2TET C35 59 3.844 3.563 -0.633 - 2TET C36 60 3.898 3.436 -0.634 - 2TET C37 61 4.032 3.416 -0.641 - 2TET C38 62 4.121 3.528 -0.648 - 2TET C39 63 4.067 3.656 -0.639 - 2TET C40 64 3.928 3.669 -0.637 - 2TET C41 65 4.162 3.777 -0.656 - 2TET N2 66 4.178 3.857 -0.531 - 2TET C42 67 4.128 3.875 -0.775 - 2TET C43 68 3.602 3.289 -0.462 - 2TET C44 69 3.632 3.197 -0.361 - 2TET H20 70 3.833 3.399 -0.171 - 2TET H21 71 3.752 3.563 -0.336 - 2TET H22 72 3.714 3.731 -0.798 - 2TET H23 73 3.297 3.663 -0.930 - 2TET H24 74 3.294 3.828 -0.975 - 2TET H25 75 3.257 3.789 -0.814 - 2TET H26 76 3.313 3.626 -0.693 - 2TET H27 77 3.394 3.491 -0.515 - 2TET H28 78 3.824 3.355 -0.632 - 2TET H29 79 4.077 3.318 -0.628 - 2TET H30 80 4.229 3.523 -0.658 - 2TET H31 81 3.880 3.764 -0.615 - 2TET H32 82 4.263 3.739 -0.674 - 2TET H33 83 4.105 3.852 -0.460 - 2TET H34 84 4.216 3.931 -0.805 - 2TET H35 85 4.050 3.950 -0.756 - 2TET H36 86 4.099 3.810 -0.858 - 2TET H37 87 3.554 3.249 -0.551 - 2TET H38 88 3.590 3.098 -0.364 - 3TET C45 89 4.288 3.921 -0.486 - 3TET O5 90 4.390 3.918 -0.558 - 3TET C46 91 4.292 3.977 -0.354 - 3TET C47 92 4.186 3.982 -0.264 - 3TET C48 93 4.199 4.028 -0.132 - 3TET C49 94 4.317 4.072 -0.083 - 3TET C50 95 4.334 4.114 0.059 - 3TET C51 96 4.309 4.022 0.166 - 3TET C52 97 4.313 4.071 0.298 - 3TET C53 98 4.346 4.209 0.329 - 3TET O6 99 4.361 4.260 0.454 - 3TET C54 100 4.381 4.169 0.568 - 3TET C55 101 4.363 4.297 0.219 - 3TET C56 102 4.359 4.247 0.085 - 3TET C57 103 4.286 3.882 0.146 - 3TET C58 104 4.380 3.810 0.060 - 3TET C59 105 4.369 3.675 0.040 - 3TET C60 106 4.265 3.604 0.091 - 3TET C61 107 4.175 3.665 0.182 - 3TET C62 108 4.187 3.802 0.208 - 3TET C63 109 4.058 3.587 0.238 - 3TET N3 110 3.940 3.642 0.178 - 3TET C64 111 4.049 3.612 0.390 - 3TET C65 112 4.428 4.072 -0.171 - 3TET C66 113 4.413 4.032 -0.307 - 3TET H39 114 4.087 3.953 -0.298 - 3TET H40 115 4.110 4.019 -0.068 - 3TET H41 116 4.286 4.006 0.380 - 3TET H42 117 4.296 4.107 0.594 - 3TET H43 118 4.415 4.222 0.657 - 3TET H44 119 4.463 4.104 0.537 - 3TET H45 120 4.381 4.399 0.245 - 3TET H46 121 4.368 4.314 0.001 - 3TET H47 122 4.461 3.859 0.008 - 3TET H48 123 4.435 3.631 -0.034 - 3TET H49 124 4.255 3.500 0.063 - 3TET H50 125 4.117 3.852 0.274 - 3TET H51 126 4.061 3.481 0.213 - 3TET H52 127 3.900 3.731 0.206 - 3TET H53 128 4.139 3.576 0.442 - 3TET H54 129 3.967 3.552 0.431 - 3TET H55 130 4.035 3.719 0.408 - 3TET H56 131 4.518 4.117 -0.131 - 3TET H57 132 4.499 4.032 -0.373 - 4TET C67 133 3.855 3.577 0.083 - 4TET O7 134 3.883 3.464 0.053 - 4TET C68 135 3.758 3.662 0.005 - 4TET C69 136 3.642 3.608 -0.056 - 4TET C70 137 3.555 3.687 -0.130 - 4TET C71 138 3.583 3.827 -0.144 - 4TET C72 139 3.491 3.908 -0.236 - 4TET C73 140 3.455 4.042 -0.211 - 4TET C74 141 3.392 4.113 -0.311 - 4TET C75 142 3.362 4.057 -0.430 - 4TET O8 143 3.305 4.124 -0.535 - 4TET C76 144 3.249 4.255 -0.518 - 4TET C77 145 3.385 3.923 -0.453 - 4TET C78 146 3.457 3.850 -0.359 - 4TET C79 147 3.497 4.117 -0.091 - 4TET C80 148 3.549 4.247 -0.107 - 4TET C81 149 3.585 4.318 0.010 - 4TET C82 150 3.560 4.271 0.138 - 4TET C83 151 3.508 4.141 0.155 - 4TET C84 152 3.480 4.060 0.042 - 4TET C85 153 3.499 4.075 0.295 - 4TET N4 154 3.587 3.957 0.297 - 4TET C86 155 3.352 4.039 0.320 - 4TET C87 156 3.703 3.877 -0.097 - 4TET C88 157 3.785 3.797 -0.020 - 4TET H58 158 3.617 3.504 -0.040 - 4TET H59 159 3.473 3.645 -0.187 - 4TET H60 160 3.365 4.217 -0.297 - 4TET H61 161 3.309 4.339 -0.487 - 4TET H62 162 3.166 4.239 -0.448 - 4TET H63 163 3.205 4.282 -0.615 - 4TET H64 164 3.362 3.868 -0.543 - 4TET H65 165 3.496 3.750 -0.375 - 4TET H66 166 3.559 4.288 -0.207 - 4TET H67 167 3.633 4.415 0.007 - 4TET H68 168 3.600 4.334 0.217 - 4TET H69 169 3.439 3.961 0.057 - 4TET H70 170 3.526 4.148 0.370 - 4TET H71 171 3.559 3.880 0.236 - 4TET H72 172 3.288 4.125 0.345 - 4TET H73 173 3.351 3.967 0.402 - 4TET H74 174 3.306 3.992 0.233 - 4TET H75 175 3.733 3.980 -0.113 - 4TET H76 176 3.874 3.839 0.027 - 5CAP C89 177 3.621 3.090 0.784 - 5CAP O9 178 3.715 3.047 0.682 - 5CAP H77 179 3.613 3.014 0.862 - 5CAP H78 180 3.523 3.102 0.735 - 5CAP H79 181 3.657 3.188 0.816 - 6CAP C90 182 3.878 4.306 0.322 - 6CAP C91 183 3.883 4.157 0.325 - 6CAP C92 184 3.961 4.112 0.446 - 6CAP C93 185 3.957 4.109 0.193 - 6CAP O10 186 3.751 4.108 0.335 - 6CAP C94 187 3.724 3.976 0.311 - 6CAP O11 188 3.796 3.878 0.316 - 6CAP H80 189 3.821 4.336 0.410 - 6CAP H81 190 3.829 4.334 0.229 - 6CAP H82 191 3.983 4.340 0.328 - 6CAP H83 192 3.956 4.004 0.465 - 6CAP H84 193 3.926 4.160 0.538 - 6CAP H85 194 4.065 4.142 0.431 - 6CAP H86 195 3.964 4.000 0.192 - 6CAP H87 196 3.909 4.143 0.100 - 6CAP H88 197 4.056 4.156 0.191 - 4.33077 4.33077 4.33077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192000.0 - 197 - 1TET C1 1 3.751 2.816 0.693 - 1TET O1 2 3.658 2.746 0.720 - 1TET C2 3 3.838 2.784 0.575 - 1TET C3 4 3.812 2.676 0.491 - 1TET C4 5 3.889 2.644 0.380 - 1TET C5 6 4.001 2.719 0.350 - 1TET C6 7 4.090 2.676 0.242 - 1TET C7 8 4.143 2.764 0.144 - 1TET C8 9 4.233 2.720 0.046 - 1TET C9 10 4.264 2.583 0.034 - 1TET O2 11 4.336 2.536 -0.073 - 1TET C10 12 4.470 2.592 -0.080 - 1TET C11 13 4.198 2.494 0.121 - 1TET C12 14 4.117 2.538 0.221 - 1TET C13 15 4.109 2.911 0.151 - 1TET C14 16 4.208 3.007 0.145 - 1TET C15 17 4.180 3.148 0.149 - 1TET C16 18 4.047 3.187 0.151 - 1TET C17 19 3.940 3.092 0.147 - 1TET C18 20 3.976 2.958 0.144 - 1TET C19 21 3.796 3.124 0.151 - 1TET N1 22 3.770 3.208 0.037 - 1TET C20 23 3.776 3.206 0.281 - 1TET C21 24 4.031 2.832 0.435 - 1TET C22 25 3.949 2.855 0.545 - 1TET H1 26 3.720 2.618 0.500 - 1TET H2 27 3.872 2.557 0.319 - 1TET H3 28 4.269 2.794 -0.025 - 1TET H4 29 4.463 2.696 -0.114 - 1TET H5 30 4.520 2.537 -0.160 - 1TET H6 31 4.519 2.570 0.015 - 1TET H7 32 4.213 2.389 0.099 - 1TET H8 33 4.086 2.461 0.291 - 1TET H9 34 4.312 2.976 0.144 - 1TET H10 35 4.259 3.223 0.144 - 1TET H11 36 4.023 3.293 0.148 - 1TET H12 37 3.896 2.884 0.145 - 1TET H13 38 3.735 3.033 0.148 - 1TET H14 39 3.835 3.285 0.020 - 1TET H15 40 3.792 3.146 0.370 - 1TET H16 41 3.672 3.239 0.291 - 1TET H17 42 3.841 3.294 0.283 - 1TET H18 43 4.118 2.893 0.416 - 1TET H19 44 3.981 2.936 0.610 - 2TET C23 45 3.695 3.165 -0.071 - 2TET O3 46 3.639 3.051 -0.064 - 2TET C24 47 3.686 3.247 -0.194 - 2TET C25 48 3.736 3.380 -0.200 - 2TET C26 49 3.716 3.467 -0.304 - 2TET C27 50 3.646 3.419 -0.417 - 2TET C28 51 3.613 3.502 -0.532 - 2TET C29 52 3.705 3.576 -0.613 - 2TET C30 53 3.648 3.661 -0.714 - 2TET C31 54 3.510 3.657 -0.746 - 2TET O4 55 3.449 3.728 -0.849 - 2TET C32 56 3.533 3.788 -0.944 - 2TET C33 57 3.426 3.590 -0.664 - 2TET C34 58 3.476 3.514 -0.559 - 2TET C35 59 3.856 3.554 -0.615 - 2TET C36 60 3.912 3.422 -0.610 - 2TET C37 61 4.049 3.404 -0.609 - 2TET C38 62 4.132 3.512 -0.638 - 2TET C39 63 4.085 3.645 -0.643 - 2TET C40 64 3.947 3.665 -0.637 - 2TET C41 65 4.182 3.754 -0.676 - 2TET N2 66 4.184 3.840 -0.552 - 2TET C42 67 4.150 3.831 -0.804 - 2TET C43 68 3.600 3.281 -0.413 - 2TET C44 69 3.622 3.195 -0.304 - 2TET H20 70 3.789 3.418 -0.113 - 2TET H21 71 3.755 3.568 -0.307 - 2TET H22 72 3.720 3.707 -0.782 - 2TET H23 73 3.621 3.732 -0.976 - 2TET H24 74 3.573 3.882 -0.905 - 2TET H25 75 3.478 3.811 -1.035 - 2TET H26 76 3.318 3.590 -0.674 - 2TET H27 77 3.405 3.453 -0.504 - 2TET H28 78 3.846 3.337 -0.602 - 2TET H29 79 4.090 3.304 -0.603 - 2TET H30 80 4.239 3.495 -0.646 - 2TET H31 81 3.903 3.763 -0.627 - 2TET H32 82 4.281 3.707 -0.684 - 2TET H33 83 4.106 3.836 -0.488 - 2TET H34 84 4.239 3.888 -0.835 - 2TET H35 85 4.060 3.890 -0.788 - 2TET H36 86 4.127 3.757 -0.881 - 2TET H37 87 3.542 3.246 -0.497 - 2TET H38 88 3.582 3.094 -0.314 - 3TET C45 89 4.287 3.925 -0.518 - 3TET O5 90 4.383 3.945 -0.597 - 3TET C46 91 4.291 3.980 -0.378 - 3TET C47 92 4.181 3.972 -0.289 - 3TET C48 93 4.210 4.006 -0.154 - 3TET C49 94 4.330 4.062 -0.104 - 3TET C50 95 4.340 4.103 0.039 - 3TET C51 96 4.325 4.020 0.152 - 3TET C52 97 4.327 4.073 0.280 - 3TET C53 98 4.345 4.211 0.305 - 3TET O6 99 4.336 4.252 0.437 - 3TET C54 100 4.290 4.385 0.462 - 3TET C55 101 4.363 4.297 0.196 - 3TET C56 102 4.367 4.240 0.065 - 3TET C57 103 4.309 3.878 0.138 - 3TET C58 104 4.393 3.803 0.055 - 3TET C59 105 4.364 3.665 0.042 - 3TET C60 106 4.261 3.601 0.120 - 3TET C61 107 4.185 3.674 0.208 - 3TET C62 108 4.211 3.810 0.216 - 3TET C63 109 4.070 3.610 0.282 - 3TET N3 110 3.952 3.679 0.224 - 3TET C64 111 4.099 3.630 0.434 - 3TET C65 112 4.434 4.079 -0.201 - 3TET C66 113 4.413 4.033 -0.332 - 3TET H39 114 4.080 3.933 -0.306 - 3TET H40 115 4.142 3.991 -0.071 - 3TET H41 116 4.315 4.006 0.364 - 3TET H42 117 4.201 4.407 0.402 - 3TET H43 118 4.375 4.449 0.436 - 3TET H44 119 4.265 4.379 0.568 - 3TET H45 120 4.388 4.402 0.215 - 3TET H46 121 4.377 4.305 -0.020 - 3TET H47 122 4.471 3.844 -0.009 - 3TET H48 123 4.419 3.605 -0.028 - 3TET H49 124 4.240 3.495 0.107 - 3TET H50 125 4.157 3.874 0.285 - 3TET H51 126 4.059 3.503 0.264 - 3TET H52 127 3.927 3.771 0.259 - 3TET H53 128 4.194 3.584 0.462 - 3TET H54 129 4.020 3.585 0.494 - 3TET H55 130 4.103 3.734 0.465 - 3TET H56 131 4.526 4.131 -0.184 - 3TET H57 132 4.490 4.036 -0.409 - 4TET C67 133 3.858 3.624 0.134 - 4TET O7 134 3.851 3.500 0.123 - 4TET C68 135 3.759 3.704 0.059 - 4TET C69 136 3.638 3.643 0.015 - 4TET C70 137 3.549 3.713 -0.073 - 4TET C71 138 3.581 3.837 -0.117 - 4TET C72 139 3.494 3.905 -0.221 - 4TET C73 140 3.449 4.036 -0.215 - 4TET C74 141 3.370 4.096 -0.320 - 4TET C75 142 3.336 4.026 -0.437 - 4TET O8 143 3.289 4.090 -0.550 - 4TET C76 144 3.321 4.033 -0.678 - 4TET C77 145 3.371 3.886 -0.436 - 4TET C78 146 3.442 3.830 -0.330 - 4TET C79 147 3.480 4.120 -0.097 - 4TET C80 148 3.546 4.248 -0.105 - 4TET C81 149 3.591 4.313 0.007 - 4TET C82 150 3.562 4.263 0.136 - 4TET C83 151 3.506 4.133 0.150 - 4TET C84 152 3.472 4.064 0.035 - 4TET C85 153 3.509 4.063 0.287 - 4TET N4 154 3.614 3.967 0.281 - 4TET C86 155 3.373 3.997 0.325 - 4TET C87 156 3.700 3.898 -0.072 - 4TET C88 157 3.789 3.833 0.016 - 4TET H58 158 3.616 3.543 0.049 - 4TET H59 159 3.454 3.667 -0.097 - 4TET H60 160 3.350 4.204 -0.322 - 4TET H61 161 3.423 3.996 -0.678 - 4TET H62 162 3.319 4.110 -0.754 - 4TET H63 163 3.255 3.950 -0.705 - 4TET H64 164 3.339 3.826 -0.522 - 4TET H65 165 3.465 3.724 -0.328 - 4TET H66 166 3.555 4.285 -0.206 - 4TET H67 167 3.651 4.402 -0.007 - 4TET H68 168 3.596 4.320 0.222 - 4TET H69 169 3.444 3.959 0.040 - 4TET H70 170 3.512 4.134 0.371 - 4TET H71 171 3.618 3.901 0.205 - 4TET H72 172 3.346 3.901 0.280 - 4TET H73 173 3.296 4.072 0.311 - 4TET H74 174 3.383 3.980 0.432 - 4TET H75 175 3.725 3.998 -0.107 - 4TET H76 176 3.882 3.877 0.049 - 5CAP C89 177 3.694 2.967 0.864 - 5CAP O9 178 3.784 2.926 0.759 - 5CAP H77 179 3.597 2.996 0.821 - 5CAP H78 180 3.735 3.053 0.915 - 5CAP H79 181 3.686 2.888 0.940 - 6CAP C90 182 3.839 4.314 0.464 - 6CAP C91 183 3.887 4.183 0.402 - 6CAP C92 184 3.995 4.102 0.479 - 6CAP C93 185 3.944 4.209 0.260 - 6CAP O10 186 3.757 4.113 0.392 - 6CAP C94 187 3.745 4.000 0.323 - 6CAP O11 188 3.832 3.911 0.317 - 6CAP H80 189 3.752 4.359 0.414 - 6CAP H81 190 3.916 4.391 0.451 - 6CAP H82 191 3.816 4.306 0.571 - 6CAP H83 192 4.093 4.154 0.473 - 6CAP H84 193 4.011 4.001 0.441 - 6CAP H85 194 3.969 4.101 0.585 - 6CAP H86 195 3.997 4.120 0.225 - 6CAP H87 196 3.868 4.235 0.186 - 6CAP H88 197 4.013 4.294 0.268 - 4.33035 4.33035 4.33035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196000.0 - 197 - 1TET C1 1 4.472 2.830 0.634 - 1TET O1 2 4.452 2.895 0.736 - 1TET C2 3 4.361 2.777 0.558 - 1TET C3 4 4.381 2.667 0.466 - 1TET C4 5 4.279 2.612 0.391 - 1TET C5 6 4.151 2.668 0.402 - 1TET C6 7 4.051 2.605 0.320 - 1TET C7 8 3.975 2.670 0.220 - 1TET C8 9 3.868 2.599 0.156 - 1TET C9 10 3.827 2.471 0.188 - 1TET O2 11 3.722 2.413 0.125 - 1TET C10 12 3.676 2.284 0.173 - 1TET C11 13 3.903 2.406 0.289 - 1TET C12 14 4.021 2.469 0.348 - 1TET C13 15 4.009 2.803 0.177 - 1TET C14 16 4.133 2.831 0.138 - 1TET C15 17 4.166 2.954 0.078 - 1TET C16 18 4.069 3.053 0.068 - 1TET C17 19 3.939 3.022 0.116 - 1TET C18 20 3.912 2.901 0.173 - 1TET C19 21 3.830 3.129 0.116 - 1TET N1 22 3.824 3.209 -0.010 - 1TET C20 23 3.845 3.224 0.237 - 1TET C21 24 4.125 2.773 0.489 - 1TET C22 25 4.224 2.829 0.570 - 1TET H1 26 4.480 2.623 0.464 - 1TET H2 27 4.294 2.523 0.331 - 1TET H3 28 3.819 2.649 0.073 - 1TET H4 29 3.633 2.298 0.272 - 1TET H5 30 3.751 2.205 0.174 - 1TET H6 31 3.596 2.247 0.106 - 1TET H7 32 3.883 2.311 0.336 - 1TET H8 33 4.084 2.414 0.416 - 1TET H9 34 4.206 2.752 0.151 - 1TET H10 35 4.271 2.961 0.053 - 1TET H11 36 4.103 3.148 0.027 - 1TET H12 37 3.813 2.872 0.205 - 1TET H13 38 3.737 3.075 0.133 - 1TET H14 39 3.851 3.308 -0.006 - 1TET H15 40 3.842 3.162 0.327 - 1TET H16 41 3.767 3.298 0.252 - 1TET H17 42 3.943 3.273 0.228 - 1TET H18 43 4.022 2.806 0.500 - 1TET H19 44 4.197 2.906 0.641 - 2TET C23 45 3.749 3.169 -0.119 - 2TET O3 46 3.712 3.052 -0.122 - 2TET C24 47 3.723 3.256 -0.236 - 2TET C25 48 3.783 3.379 -0.250 - 2TET C26 49 3.764 3.469 -0.353 - 2TET C27 50 3.682 3.428 -0.459 - 2TET C28 51 3.660 3.524 -0.572 - 2TET C29 52 3.761 3.592 -0.648 - 2TET C30 53 3.717 3.685 -0.743 - 2TET C31 54 3.578 3.718 -0.762 - 2TET O4 55 3.527 3.802 -0.851 - 2TET C32 56 3.611 3.876 -0.937 - 2TET C33 57 3.484 3.638 -0.687 - 2TET C34 58 3.529 3.549 -0.601 - 2TET C35 59 3.903 3.565 -0.637 - 2TET C36 60 3.962 3.441 -0.610 - 2TET C37 61 4.100 3.427 -0.607 - 2TET C38 62 4.188 3.534 -0.623 - 2TET C39 63 4.130 3.665 -0.643 - 2TET C40 64 3.993 3.680 -0.640 - 2TET C41 65 4.222 3.787 -0.655 - 2TET N2 66 4.200 3.877 -0.540 - 2TET C42 67 4.192 3.873 -0.775 - 2TET C43 68 3.626 3.303 -0.453 - 2TET C44 69 3.644 3.212 -0.346 - 2TET H20 70 3.848 3.420 -0.172 - 2TET H21 71 3.808 3.568 -0.353 - 2TET H22 72 3.792 3.733 -0.805 - 2TET H23 73 3.554 3.947 -0.999 - 2TET H24 74 3.667 3.812 -1.007 - 2TET H25 75 3.686 3.935 -0.883 - 2TET H26 76 3.376 3.646 -0.685 - 2TET H27 77 3.458 3.488 -0.545 - 2TET H28 78 3.896 3.355 -0.604 - 2TET H29 79 4.138 3.326 -0.594 - 2TET H30 80 4.296 3.527 -0.619 - 2TET H31 81 3.950 3.779 -0.648 - 2TET H32 82 4.328 3.758 -0.666 - 2TET H33 83 4.116 3.860 -0.484 - 2TET H34 84 4.204 3.818 -0.869 - 2TET H35 85 4.261 3.958 -0.780 - 2TET H36 86 4.093 3.920 -0.766 - 2TET H37 87 3.569 3.270 -0.540 - 2TET H38 88 3.592 3.117 -0.357 - 3TET C45 89 4.295 3.955 -0.481 - 3TET O5 90 4.397 3.970 -0.544 - 3TET C46 91 4.287 4.006 -0.340 - 3TET C47 92 4.385 4.086 -0.279 - 3TET C48 93 4.376 4.125 -0.146 - 3TET C49 94 4.271 4.087 -0.062 - 3TET C50 95 4.259 4.144 0.073 - 3TET C51 96 4.229 4.063 0.189 - 3TET C52 97 4.199 4.132 0.310 - 3TET C53 98 4.191 4.272 0.319 - 3TET O6 99 4.157 4.320 0.442 - 3TET C54 100 4.134 4.460 0.454 - 3TET C55 101 4.232 4.346 0.207 - 3TET C56 102 4.264 4.284 0.084 - 3TET C57 103 4.228 3.913 0.191 - 3TET C58 104 4.331 3.840 0.128 - 3TET C59 105 4.319 3.700 0.113 - 3TET C60 106 4.211 3.633 0.157 - 3TET C61 107 4.107 3.702 0.225 - 3TET C62 108 4.122 3.841 0.243 - 3TET C63 109 3.982 3.629 0.264 - 3TET N3 110 3.874 3.691 0.191 - 3TET C64 111 3.961 3.639 0.413 - 3TET C65 112 4.171 4.007 -0.120 - 3TET C66 113 4.183 3.967 -0.258 - 3TET H39 114 4.468 4.131 -0.331 - 3TET H40 115 4.445 4.200 -0.106 - 3TET H41 116 4.178 4.087 0.406 - 3TET H42 117 4.224 4.521 0.447 - 3TET H43 118 4.090 4.480 0.552 - 3TET H44 119 4.063 4.491 0.376 - 3TET H45 120 4.240 4.454 0.205 - 3TET H46 121 4.284 4.346 -0.002 - 3TET H47 122 4.423 3.884 0.091 - 3TET H48 123 4.396 3.640 0.066 - 3TET H49 124 4.194 3.526 0.143 - 3TET H50 125 4.045 3.895 0.298 - 3TET H51 126 3.992 3.523 0.238 - 3TET H52 127 3.857 3.789 0.216 - 3TET H53 128 4.043 3.603 0.478 - 3TET H54 129 3.877 3.577 0.448 - 3TET H55 130 3.943 3.739 0.453 - 3TET H56 131 4.086 3.979 -0.059 - 3TET H57 132 4.103 3.900 -0.290 - 4TET C67 133 3.807 3.631 0.088 - 4TET O7 134 3.819 3.509 0.068 - 4TET C68 135 3.741 3.718 -0.016 - 4TET C69 136 3.648 3.662 -0.099 - 4TET C70 137 3.575 3.743 -0.184 - 4TET C71 138 3.599 3.879 -0.197 - 4TET C72 139 3.531 3.953 -0.305 - 4TET C73 140 3.483 4.088 -0.295 - 4TET C74 141 3.416 4.142 -0.409 - 4TET C75 142 3.400 4.079 -0.528 - 4TET O8 143 3.328 4.145 -0.620 - 4TET C76 144 3.350 4.100 -0.754 - 4TET C77 145 3.448 3.951 -0.534 - 4TET C78 146 3.512 3.888 -0.430 - 4TET C79 147 3.488 4.170 -0.170 - 4TET C80 148 3.519 4.306 -0.180 - 4TET C81 149 3.518 4.388 -0.070 - 4TET C82 150 3.489 4.322 0.058 - 4TET C83 151 3.455 4.192 0.073 - 4TET C84 152 3.457 4.111 -0.043 - 4TET C85 153 3.445 4.126 0.214 - 4TET N4 154 3.556 4.032 0.225 - 4TET C86 155 3.313 4.052 0.233 - 4TET C87 156 3.704 3.931 -0.126 - 4TET C88 157 3.767 3.857 -0.029 - 4TET H58 158 3.631 3.556 -0.088 - 4TET H59 159 3.504 3.699 -0.253 - 4TET H60 160 3.372 4.242 -0.396 - 4TET H61 161 3.314 4.174 -0.825 - 4TET H62 162 3.294 4.006 -0.760 - 4TET H63 163 3.457 4.086 -0.775 - 4TET H64 164 3.440 3.895 -0.626 - 4TET H65 165 3.553 3.788 -0.446 - 4TET H66 166 3.541 4.351 -0.276 - 4TET H67 167 3.541 4.494 -0.080 - 4TET H68 168 3.501 4.385 0.145 - 4TET H69 169 3.427 4.007 -0.031 - 4TET H70 170 3.452 4.204 0.289 - 4TET H71 171 3.581 3.977 0.143 - 4TET H72 172 3.233 4.105 0.182 - 4TET H73 173 3.290 4.051 0.340 - 4TET H74 174 3.325 3.948 0.201 - 4TET H75 175 3.718 4.038 -0.132 - 4TET H76 176 3.849 3.899 0.027 - 5CAP C89 177 4.715 2.833 0.643 - 5CAP O9 178 4.594 2.793 0.584 - 5CAP H77 179 4.709 2.933 0.687 - 5CAP H78 180 4.800 2.833 0.576 - 5CAP H79 181 4.748 2.762 0.720 - 6CAP C90 182 3.731 4.021 0.630 - 6CAP C91 183 3.758 4.131 0.522 - 6CAP C92 184 3.903 4.129 0.475 - 6CAP C93 185 3.728 4.263 0.596 - 6CAP O10 186 3.660 4.141 0.412 - 6CAP C94 187 3.660 4.042 0.317 - 6CAP O11 188 3.751 3.953 0.301 - 6CAP H80 189 3.805 4.035 0.710 - 6CAP H81 190 3.746 3.924 0.582 - 6CAP H82 191 3.632 4.031 0.676 - 6CAP H83 192 3.962 4.160 0.561 - 6CAP H84 193 3.921 4.204 0.398 - 6CAP H85 194 3.930 4.029 0.437 - 6CAP H86 195 3.800 4.268 0.677 - 6CAP H87 196 3.728 4.351 0.531 - 6CAP H88 197 3.629 4.272 0.643 - 4.32515 4.32515 4.32515 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198000.0 - 197 - 1TET C1 1 4.398 2.825 0.700 - 1TET O1 2 4.351 2.891 0.786 - 1TET C2 3 4.320 2.792 0.574 - 1TET C3 4 4.386 2.733 0.461 - 1TET C4 5 4.310 2.690 0.353 - 1TET C5 6 4.175 2.709 0.347 - 1TET C6 7 4.095 2.668 0.223 - 1TET C7 8 4.016 2.757 0.149 - 1TET C8 9 3.940 2.704 0.043 - 1TET C9 10 3.952 2.570 0.007 - 1TET O2 11 3.881 2.514 -0.100 - 1TET C10 12 3.938 2.423 -0.185 - 1TET C11 13 4.030 2.482 0.081 - 1TET C12 14 4.105 2.535 0.186 - 1TET C13 15 4.004 2.897 0.174 - 1TET C14 16 4.118 2.976 0.189 - 1TET C15 17 4.113 3.118 0.203 - 1TET C16 18 3.994 3.182 0.201 - 1TET C17 19 3.877 3.104 0.186 - 1TET C18 20 3.887 2.968 0.166 - 1TET C19 21 3.734 3.163 0.176 - 1TET N1 22 3.721 3.227 0.051 - 1TET C20 23 3.718 3.264 0.292 - 1TET C21 24 4.105 2.769 0.456 - 1TET C22 25 4.181 2.806 0.568 - 1TET H1 26 4.491 2.710 0.450 - 1TET H2 27 4.347 2.641 0.264 - 1TET H3 28 3.874 2.765 -0.018 - 1TET H4 29 3.933 2.323 -0.142 - 1TET H5 30 4.041 2.451 -0.207 - 1TET H6 31 3.876 2.419 -0.275 - 1TET H7 32 4.044 2.376 0.061 - 1TET H8 33 4.174 2.469 0.237 - 1TET H9 34 4.208 2.917 0.188 - 1TET H10 35 4.201 3.182 0.207 - 1TET H11 36 3.991 3.289 0.217 - 1TET H12 37 3.794 2.912 0.165 - 1TET H13 38 3.662 3.083 0.195 - 1TET H14 39 3.735 3.327 0.049 - 1TET H15 40 3.617 3.307 0.286 - 1TET H16 41 3.774 3.358 0.287 - 1TET H17 42 3.735 3.218 0.390 - 1TET H18 43 4.000 2.779 0.436 - 1TET H19 44 4.126 2.854 0.648 - 2TET C23 45 3.692 3.162 -0.069 - 2TET O3 46 3.691 3.037 -0.065 - 2TET C24 47 3.674 3.248 -0.195 - 2TET C25 48 3.711 3.380 -0.195 - 2TET C26 49 3.694 3.457 -0.309 - 2TET C27 50 3.635 3.404 -0.425 - 2TET C28 51 3.631 3.496 -0.544 - 2TET C29 52 3.735 3.560 -0.607 - 2TET C30 53 3.717 3.634 -0.723 - 2TET C31 54 3.588 3.646 -0.782 - 2TET O4 55 3.557 3.710 -0.901 - 2TET C32 56 3.659 3.687 -1.001 - 2TET C33 57 3.485 3.583 -0.718 - 2TET C34 58 3.507 3.505 -0.602 - 2TET C35 59 3.882 3.536 -0.580 - 2TET C36 60 3.937 3.407 -0.554 - 2TET C37 61 4.078 3.389 -0.534 - 2TET C38 62 4.163 3.494 -0.554 - 2TET C39 63 4.114 3.621 -0.578 - 2TET C40 64 3.976 3.641 -0.586 - 2TET C41 65 4.204 3.740 -0.594 - 2TET N2 66 4.194 3.813 -0.465 - 2TET C42 67 4.171 3.828 -0.714 - 2TET C43 68 3.607 3.271 -0.428 - 2TET C44 69 3.624 3.196 -0.312 - 2TET H20 70 3.750 3.428 -0.107 - 2TET H21 71 3.730 3.558 -0.321 - 2TET H22 72 3.800 3.670 -0.782 - 2TET H23 73 3.751 3.735 -0.967 - 2TET H24 74 3.630 3.727 -1.098 - 2TET H25 75 3.680 3.580 -1.016 - 2TET H26 76 3.384 3.606 -0.747 - 2TET H27 77 3.423 3.451 -0.559 - 2TET H28 78 3.866 3.324 -0.548 - 2TET H29 79 4.125 3.293 -0.515 - 2TET H30 80 4.270 3.477 -0.548 - 2TET H31 81 3.928 3.736 -0.604 - 2TET H32 82 4.306 3.702 -0.605 - 2TET H33 83 4.112 3.794 -0.408 - 2TET H34 84 4.165 3.768 -0.805 - 2TET H35 85 4.240 3.913 -0.718 - 2TET H36 86 4.073 3.870 -0.691 - 2TET H37 87 3.579 3.221 -0.520 - 2TET H38 88 3.587 3.095 -0.320 - 3TET C45 89 4.296 3.879 -0.403 - 3TET O5 90 4.398 3.889 -0.470 - 3TET C46 91 4.290 3.925 -0.262 - 3TET C47 92 4.401 3.997 -0.211 - 3TET C48 93 4.398 4.058 -0.086 - 3TET C49 94 4.286 4.040 -0.001 - 3TET C50 95 4.288 4.090 0.139 - 3TET C51 96 4.238 4.011 0.250 - 3TET C52 97 4.235 4.067 0.376 - 3TET C53 98 4.289 4.191 0.399 - 3TET O6 99 4.294 4.229 0.536 - 3TET C54 100 4.337 4.365 0.564 - 3TET C55 101 4.344 4.269 0.294 - 3TET C56 102 4.338 4.220 0.163 - 3TET C57 103 4.205 3.871 0.233 - 3TET C58 104 4.300 3.783 0.177 - 3TET C59 105 4.265 3.655 0.147 - 3TET C60 106 4.137 3.608 0.184 - 3TET C61 107 4.050 3.693 0.255 - 3TET C62 108 4.082 3.823 0.278 - 3TET C63 109 3.921 3.638 0.297 - 3TET N3 110 3.815 3.704 0.221 - 3TET C64 111 3.901 3.677 0.446 - 3TET C65 112 4.173 3.973 -0.052 - 3TET C66 113 4.179 3.909 -0.183 - 3TET H39 114 4.487 3.998 -0.277 - 3TET H40 115 4.489 4.099 -0.044 - 3TET H41 116 4.195 4.014 0.463 - 3TET H42 117 4.328 4.382 0.672 - 3TET H43 118 4.274 4.438 0.514 - 3TET H44 119 4.441 4.374 0.532 - 3TET H45 120 4.379 4.371 0.307 - 3TET H46 121 4.376 4.281 0.081 - 3TET H47 122 4.402 3.819 0.163 - 3TET H48 123 4.340 3.598 0.093 - 3TET H49 124 4.105 3.505 0.168 - 3TET H50 125 4.008 3.886 0.326 - 3TET H51 126 3.917 3.529 0.293 - 3TET H52 127 3.808 3.804 0.232 - 3TET H53 128 3.818 3.627 0.497 - 3TET H54 129 3.875 3.782 0.460 - 3TET H55 130 3.993 3.659 0.504 - 3TET H56 131 4.083 3.967 0.010 - 3TET H57 132 4.084 3.868 -0.214 - 4TET C67 133 3.748 3.642 0.119 - 4TET O7 134 3.753 3.522 0.112 - 4TET C68 135 3.676 3.712 0.014 - 4TET C69 136 3.581 3.655 -0.065 - 4TET C70 137 3.528 3.726 -0.176 - 4TET C71 138 3.578 3.854 -0.217 - 4TET C72 139 3.517 3.925 -0.332 - 4TET C73 140 3.486 4.062 -0.337 - 4TET C74 141 3.426 4.118 -0.451 - 4TET C75 142 3.400 4.041 -0.563 - 4TET O8 143 3.344 4.098 -0.680 - 4TET C76 144 3.228 4.181 -0.664 - 4TET C77 145 3.435 3.908 -0.562 - 4TET C78 146 3.486 3.851 -0.447 - 4TET C79 147 3.507 4.147 -0.223 - 4TET C80 148 3.579 4.263 -0.251 - 4TET C81 149 3.618 4.348 -0.150 - 4TET C82 150 3.579 4.324 -0.015 - 4TET C83 151 3.501 4.207 0.018 - 4TET C84 152 3.472 4.121 -0.093 - 4TET C85 153 3.458 4.176 0.158 - 4TET N4 154 3.544 4.061 0.188 - 4TET C86 155 3.310 4.137 0.164 - 4TET C87 156 3.679 3.906 -0.135 - 4TET C88 157 3.729 3.839 -0.024 - 4TET H58 158 3.548 3.556 -0.038 - 4TET H59 159 3.450 3.681 -0.238 - 4TET H60 160 3.412 4.225 -0.447 - 4TET H61 161 3.161 4.168 -0.749 - 4TET H62 162 3.259 4.286 -0.653 - 4TET H63 163 3.175 4.150 -0.575 - 4TET H64 164 3.427 3.850 -0.654 - 4TET H65 165 3.507 3.744 -0.446 - 4TET H66 166 3.614 4.284 -0.352 - 4TET H67 167 3.681 4.432 -0.178 - 4TET H68 168 3.610 4.393 0.064 - 4TET H69 169 3.418 4.028 -0.081 - 4TET H70 170 3.474 4.257 0.230 - 4TET H71 171 3.543 3.978 0.128 - 4TET H72 172 3.271 4.122 0.265 - 4TET H73 173 3.291 4.051 0.099 - 4TET H74 174 3.245 4.211 0.115 - 4TET H75 175 3.723 4.002 -0.158 - 4TET H76 176 3.819 3.863 0.034 - 5CAP C89 177 4.578 2.771 0.836 - 5CAP O9 178 4.517 2.762 0.706 - 5CAP H77 179 4.607 2.874 0.851 - 5CAP H78 180 4.667 2.707 0.852 - 5CAP H79 181 4.509 2.736 0.913 - 6CAP C90 182 3.816 4.121 0.520 - 6CAP C91 183 3.805 4.214 0.400 - 6CAP C92 184 3.929 4.196 0.314 - 6CAP C93 185 3.805 4.355 0.454 - 6CAP O10 186 3.682 4.194 0.329 - 6CAP C94 187 3.661 4.079 0.257 - 6CAP O11 188 3.727 3.976 0.275 - 6CAP H80 189 3.724 4.117 0.579 - 6CAP H81 190 3.902 4.149 0.582 - 6CAP H82 191 3.838 4.017 0.491 - 6CAP H83 192 4.015 4.204 0.380 - 6CAP H84 193 3.932 4.281 0.244 - 6CAP H85 194 3.924 4.098 0.264 - 6CAP H86 195 3.794 4.425 0.370 - 6CAP H87 196 3.722 4.367 0.524 - 6CAP H88 197 3.899 4.373 0.508 - 4.33472 4.33472 4.33472 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202000.0 - 197 - 1TET C1 1 4.369 2.744 0.624 - 1TET O1 2 4.308 2.797 0.715 - 1TET C2 3 4.311 2.764 0.493 - 1TET C3 4 4.169 2.791 0.482 - 1TET C4 5 4.106 2.794 0.356 - 1TET C5 6 4.180 2.772 0.237 - 1TET C6 7 4.127 2.782 0.104 - 1TET C7 8 4.040 2.884 0.059 - 1TET C8 9 3.969 2.874 -0.067 - 1TET C9 10 3.991 2.769 -0.152 - 1TET O2 11 3.921 2.764 -0.264 - 1TET C10 12 3.950 2.660 -0.359 - 1TET C11 13 4.094 2.674 -0.115 - 1TET C12 14 4.156 2.682 0.008 - 1TET C13 15 4.011 3.009 0.139 - 1TET C14 16 4.103 3.076 0.210 - 1TET C15 17 4.069 3.188 0.286 - 1TET C16 18 3.939 3.238 0.293 - 1TET C17 19 3.841 3.170 0.222 - 1TET C18 20 3.878 3.055 0.146 - 1TET C19 21 3.690 3.211 0.218 - 1TET N1 22 3.665 3.280 0.092 - 1TET C20 23 3.664 3.314 0.332 - 1TET C21 24 4.316 2.743 0.249 - 1TET C22 25 4.382 2.738 0.373 - 1TET H1 26 4.103 2.809 0.566 - 1TET H2 27 4.004 2.822 0.334 - 1TET H3 28 3.905 2.954 -0.102 - 1TET H4 29 4.056 2.657 -0.382 - 1TET H5 30 3.894 2.683 -0.451 - 1TET H6 31 3.920 2.559 -0.328 - 1TET H7 32 4.121 2.592 -0.180 - 1TET H8 33 4.233 2.609 0.032 - 1TET H9 34 4.202 3.033 0.211 - 1TET H10 35 4.145 3.226 0.353 - 1TET H11 36 3.916 3.329 0.348 - 1TET H12 37 3.799 2.997 0.099 - 1TET H13 38 3.625 3.128 0.244 - 1TET H14 39 3.721 3.362 0.066 - 1TET H15 40 3.705 3.281 0.427 - 1TET H16 41 3.558 3.318 0.361 - 1TET H17 42 3.698 3.414 0.303 - 1TET H18 43 4.379 2.734 0.161 - 1TET H19 44 4.486 2.705 0.380 - 2TET C23 45 3.595 3.220 -0.014 - 2TET O3 46 3.541 3.112 0.006 - 2TET C24 47 3.591 3.286 -0.150 - 2TET C25 48 3.497 3.238 -0.249 - 2TET C26 49 3.493 3.298 -0.377 - 2TET C27 50 3.577 3.397 -0.414 - 2TET C28 51 3.593 3.448 -0.555 - 2TET C29 52 3.720 3.486 -0.612 - 2TET C30 53 3.719 3.541 -0.739 - 2TET C31 54 3.598 3.552 -0.806 - 2TET O4 55 3.619 3.605 -0.931 - 2TET C32 56 3.502 3.649 -1.008 - 2TET C33 57 3.478 3.513 -0.745 - 2TET C34 58 3.477 3.464 -0.620 - 2TET C35 59 3.850 3.448 -0.552 - 2TET C36 60 3.878 3.312 -0.513 - 2TET C37 61 3.998 3.282 -0.456 - 2TET C38 62 4.105 3.372 -0.450 - 2TET C39 63 4.086 3.500 -0.505 - 2TET C40 64 3.962 3.538 -0.557 - 2TET C41 65 4.198 3.593 -0.519 - 2TET N2 66 4.212 3.678 -0.401 - 2TET C42 67 4.203 3.677 -0.645 - 2TET C43 68 3.663 3.447 -0.314 - 2TET C44 69 3.676 3.392 -0.186 - 2TET H20 70 3.434 3.152 -0.228 - 2TET H21 71 3.426 3.250 -0.448 - 2TET H22 72 3.811 3.572 -0.789 - 2TET H23 73 3.522 3.746 -1.055 - 2TET H24 74 3.408 3.661 -0.954 - 2TET H25 75 3.483 3.575 -1.086 - 2TET H26 76 3.381 3.502 -0.795 - 2TET H27 77 3.384 3.440 -0.568 - 2TET H28 78 3.799 3.237 -0.520 - 2TET H29 79 4.021 3.188 -0.408 - 2TET H30 80 4.198 3.341 -0.403 - 2TET H31 81 3.939 3.636 -0.595 - 2TET H32 82 4.289 3.532 -0.530 - 2TET H33 83 4.125 3.700 -0.353 - 2TET H34 84 4.299 3.728 -0.656 - 2TET H35 85 4.124 3.753 -0.651 - 2TET H36 86 4.187 3.608 -0.728 - 2TET H37 87 3.725 3.534 -0.330 - 2TET H38 88 3.735 3.437 -0.106 - 3TET C45 89 4.328 3.746 -0.365 - 3TET O5 90 4.434 3.725 -0.422 - 3TET C46 91 4.323 3.827 -0.241 - 3TET C47 92 4.205 3.827 -0.159 - 3TET C48 93 4.192 3.909 -0.046 - 3TET C49 94 4.303 3.994 -0.014 - 3TET C50 95 4.300 4.083 0.104 - 3TET C51 96 4.274 4.041 0.237 - 3TET C52 97 4.285 4.136 0.340 - 3TET C53 98 4.319 4.267 0.323 - 3TET O6 99 4.331 4.343 0.435 - 3TET C54 100 4.396 4.473 0.418 - 3TET C55 101 4.338 4.315 0.190 - 3TET C56 102 4.327 4.225 0.088 - 3TET C57 103 4.241 3.897 0.265 - 3TET C58 104 4.322 3.801 0.214 - 3TET C59 105 4.289 3.665 0.226 - 3TET C60 106 4.174 3.623 0.285 - 3TET C61 107 4.086 3.720 0.331 - 3TET C62 108 4.126 3.860 0.330 - 3TET C63 109 3.949 3.679 0.369 - 3TET N3 110 3.863 3.726 0.258 - 3TET C64 111 3.896 3.740 0.507 - 3TET C65 112 4.420 3.994 -0.092 - 3TET C66 113 4.423 3.916 -0.209 - 3TET H39 114 4.130 3.751 -0.177 - 3TET H40 115 4.104 3.910 0.015 - 3TET H41 116 4.263 4.099 0.440 - 3TET H42 117 4.405 4.521 0.516 - 3TET H43 118 4.339 4.543 0.356 - 3TET H44 119 4.495 4.461 0.375 - 3TET H45 120 4.362 4.418 0.168 - 3TET H46 121 4.342 4.260 -0.013 - 3TET H47 122 4.411 3.826 0.158 - 3TET H48 123 4.355 3.589 0.184 - 3TET H49 124 4.150 3.517 0.286 - 3TET H50 125 4.060 3.940 0.358 - 3TET H51 126 3.943 3.570 0.373 - 3TET H52 127 3.824 3.820 0.264 - 3TET H53 128 3.896 3.849 0.509 - 3TET H54 129 3.957 3.708 0.593 - 3TET H55 130 3.793 3.705 0.523 - 3TET H56 131 4.506 4.056 -0.072 - 3TET H57 132 4.517 3.920 -0.261 - 4TET C67 133 3.807 3.653 0.155 - 4TET O7 134 3.848 3.542 0.132 - 4TET C68 135 3.744 3.724 0.041 - 4TET C69 136 3.619 3.692 -0.018 - 4TET C70 137 3.563 3.759 -0.130 - 4TET C71 138 3.624 3.869 -0.182 - 4TET C72 139 3.583 3.929 -0.310 - 4TET C73 140 3.562 4.069 -0.332 - 4TET C74 141 3.525 4.110 -0.466 - 4TET C75 142 3.510 4.018 -0.573 - 4TET O8 143 3.484 4.074 -0.696 - 4TET C76 144 3.476 3.984 -0.806 - 4TET C77 145 3.537 3.885 -0.542 - 4TET C78 146 3.571 3.841 -0.415 - 4TET C79 147 3.574 4.171 -0.218 - 4TET C80 148 3.628 4.293 -0.248 - 4TET C81 149 3.634 4.387 -0.148 - 4TET C82 150 3.583 4.360 -0.021 - 4TET C83 151 3.530 4.236 0.015 - 4TET C84 152 3.525 4.143 -0.086 - 4TET C85 153 3.480 4.207 0.151 - 4TET N4 154 3.557 4.086 0.192 - 4TET C86 155 3.331 4.185 0.163 - 4TET C87 156 3.750 3.908 -0.125 - 4TET C88 157 3.805 3.836 -0.017 - 4TET H58 158 3.567 3.601 0.014 - 4TET H59 159 3.471 3.717 -0.171 - 4TET H60 160 3.500 4.215 -0.468 - 4TET H61 161 3.570 3.929 -0.814 - 4TET H62 162 3.462 4.040 -0.898 - 4TET H63 163 3.389 3.919 -0.792 - 4TET H64 164 3.533 3.807 -0.618 - 4TET H65 165 3.597 3.736 -0.408 - 4TET H66 166 3.670 4.314 -0.344 - 4TET H67 167 3.681 4.482 -0.174 - 4TET H68 168 3.574 4.445 0.045 - 4TET H69 169 3.481 4.047 -0.067 - 4TET H70 170 3.500 4.296 0.209 - 4TET H71 171 3.584 4.018 0.121 - 4TET H72 172 3.313 4.088 0.115 - 4TET H73 173 3.273 4.257 0.105 - 4TET H74 174 3.296 4.173 0.267 - 4TET H75 175 3.801 3.997 -0.161 - 4TET H76 176 3.899 3.867 0.028 - 5CAP C89 177 4.534 2.666 0.770 - 5CAP O9 178 4.483 2.672 0.638 - 5CAP H77 179 4.575 2.763 0.802 - 5CAP H78 180 4.621 2.601 0.772 - 5CAP H79 181 4.461 2.633 0.844 - 6CAP C90 182 3.679 4.302 0.576 - 6CAP C91 183 3.709 4.163 0.523 - 6CAP C92 184 3.649 4.044 0.603 - 6CAP C93 185 3.861 4.152 0.505 - 6CAP O10 186 3.627 4.168 0.405 - 6CAP C94 187 3.631 4.074 0.308 - 6CAP O11 188 3.698 3.973 0.311 - 6CAP H80 189 3.730 4.315 0.673 - 6CAP H81 190 3.572 4.313 0.596 - 6CAP H82 191 3.716 4.377 0.507 - 6CAP H83 192 3.678 3.947 0.560 - 6CAP H84 193 3.540 4.045 0.601 - 6CAP H85 194 3.692 4.044 0.705 - 6CAP H86 195 3.887 4.055 0.460 - 6CAP H87 196 3.901 4.232 0.443 - 6CAP H88 197 3.906 4.159 0.604 - 4.35087 4.35087 4.35087 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204000.0 - 197 - 1TET C1 1 4.295 2.992 0.759 - 1TET O1 2 4.224 3.086 0.794 - 1TET C2 3 4.253 2.910 0.646 - 1TET C3 4 4.133 2.945 0.573 - 1TET C4 5 4.088 2.857 0.465 - 1TET C5 6 4.169 2.752 0.416 - 1TET C6 7 4.123 2.678 0.301 - 1TET C7 8 4.071 2.738 0.186 - 1TET C8 9 4.010 2.651 0.092 - 1TET C9 10 4.006 2.510 0.105 - 1TET O2 11 3.966 2.424 0.006 - 1TET C10 12 3.997 2.467 -0.124 - 1TET C11 13 4.054 2.455 0.222 - 1TET C12 14 4.117 2.534 0.314 - 1TET C13 15 4.063 2.887 0.159 - 1TET C14 16 4.174 2.970 0.144 - 1TET C15 17 4.165 3.106 0.113 - 1TET C16 18 4.035 3.161 0.107 - 1TET C17 19 3.918 3.079 0.116 - 1TET C18 20 3.935 2.948 0.142 - 1TET C19 21 3.779 3.133 0.104 - 1TET N1 22 3.773 3.219 -0.013 - 1TET C20 23 3.731 3.209 0.230 - 1TET C21 24 4.282 2.723 0.494 - 1TET C22 25 4.322 2.796 0.606 - 1TET H1 26 4.085 3.038 0.602 - 1TET H2 27 3.993 2.887 0.421 - 1TET H3 28 3.970 2.702 0.005 - 1TET H4 29 4.102 2.497 -0.131 - 1TET H5 30 3.934 2.545 -0.169 - 1TET H6 31 3.984 2.384 -0.194 - 1TET H7 32 4.055 2.347 0.236 - 1TET H8 33 4.160 2.484 0.400 - 1TET H9 34 4.275 2.933 0.161 - 1TET H10 35 4.249 3.173 0.105 - 1TET H11 36 4.023 3.268 0.089 - 1TET H12 37 3.846 2.886 0.143 - 1TET H13 38 3.704 3.052 0.100 - 1TET H14 39 3.797 3.317 -0.004 - 1TET H15 40 3.642 3.267 0.205 - 1TET H16 41 3.809 3.277 0.269 - 1TET H17 42 3.708 3.134 0.306 - 1TET H18 43 4.340 2.637 0.467 - 1TET H19 44 4.405 2.763 0.667 - 2TET C23 45 3.699 3.190 -0.126 - 2TET O3 46 3.630 3.089 -0.131 - 2TET C24 47 3.686 3.286 -0.246 - 2TET C25 48 3.590 3.261 -0.344 - 2TET C26 49 3.575 3.339 -0.456 - 2TET C27 50 3.659 3.457 -0.467 - 2TET C28 51 3.650 3.544 -0.590 - 2TET C29 52 3.752 3.587 -0.672 - 2TET C30 53 3.726 3.678 -0.780 - 2TET C31 54 3.598 3.719 -0.811 - 2TET O4 55 3.594 3.806 -0.917 - 2TET C32 56 3.477 3.838 -0.980 - 2TET C33 57 3.490 3.667 -0.732 - 2TET C34 58 3.519 3.584 -0.622 - 2TET C35 59 3.893 3.542 -0.658 - 2TET C36 60 3.923 3.408 -0.642 - 2TET C37 61 4.056 3.364 -0.629 - 2TET C38 62 4.155 3.459 -0.627 - 2TET C39 63 4.128 3.596 -0.653 - 2TET C40 64 3.994 3.631 -0.671 - 2TET C41 65 4.238 3.695 -0.651 - 2TET N2 66 4.225 3.787 -0.538 - 2TET C42 67 4.242 3.766 -0.783 - 2TET C43 68 3.753 3.485 -0.368 - 2TET C44 69 3.770 3.401 -0.257 - 2TET H20 70 3.534 3.168 -0.358 - 2TET H21 71 3.499 3.297 -0.521 - 2TET H22 72 3.810 3.713 -0.841 - 2TET H23 73 3.410 3.751 -0.980 - 2TET H24 74 3.494 3.872 -1.083 - 2TET H25 75 3.410 3.906 -0.927 - 2TET H26 76 3.385 3.689 -0.745 - 2TET H27 77 3.434 3.564 -0.557 - 2TET H28 78 3.843 3.334 -0.646 - 2TET H29 79 4.082 3.259 -0.626 - 2TET H30 80 4.257 3.424 -0.609 - 2TET H31 81 3.976 3.736 -0.692 - 2TET H32 82 4.327 3.634 -0.637 - 2TET H33 83 4.134 3.796 -0.492 - 2TET H34 84 4.317 3.845 -0.788 - 2TET H35 85 4.147 3.820 -0.791 - 2TET H36 86 4.253 3.705 -0.874 - 2TET H37 87 3.814 3.573 -0.379 - 2TET H38 88 3.851 3.422 -0.188 - 3TET C45 89 4.335 3.848 -0.477 - 3TET O5 90 4.446 3.842 -0.536 - 3TET C46 91 4.316 3.907 -0.344 - 3TET C47 92 4.200 3.897 -0.268 - 3TET C48 93 4.185 3.960 -0.142 - 3TET C49 94 4.293 4.031 -0.088 - 3TET C50 95 4.283 4.101 0.043 - 3TET C51 96 4.243 4.032 0.160 - 3TET C52 97 4.237 4.105 0.282 - 3TET C53 98 4.269 4.245 0.287 - 3TET O6 99 4.240 4.328 0.394 - 3TET C54 100 4.132 4.301 0.481 - 3TET C55 101 4.313 4.307 0.171 - 3TET C56 102 4.325 4.231 0.054 - 3TET C57 103 4.224 3.879 0.167 - 3TET C58 104 4.326 3.797 0.108 - 3TET C59 105 4.306 3.659 0.112 - 3TET C60 106 4.194 3.601 0.170 - 3TET C61 107 4.090 3.682 0.215 - 3TET C62 108 4.110 3.821 0.216 - 3TET C63 109 3.966 3.623 0.275 - 3TET N3 110 3.851 3.679 0.206 - 3TET C64 111 3.957 3.642 0.423 - 3TET C65 112 4.411 4.043 -0.172 - 3TET C66 113 4.424 3.978 -0.294 - 3TET H39 114 4.118 3.832 -0.296 - 3TET H40 115 4.092 3.958 -0.087 - 3TET H41 116 4.203 4.051 0.370 - 3TET H42 117 4.040 4.296 0.421 - 3TET H43 118 4.115 4.382 0.553 - 3TET H44 119 4.144 4.211 0.543 - 3TET H45 120 4.347 4.409 0.181 - 3TET H46 121 4.372 4.290 -0.024 - 3TET H47 122 4.411 3.827 0.050 - 3TET H48 123 4.383 3.601 0.061 - 3TET H49 124 4.193 3.493 0.181 - 3TET H50 125 4.034 3.886 0.259 - 3TET H51 126 3.965 3.515 0.263 - 3TET H52 127 3.843 3.780 0.220 - 3TET H53 128 3.953 3.747 0.454 - 3TET H54 129 4.047 3.598 0.468 - 3TET H55 130 3.872 3.590 0.467 - 3TET H56 131 4.492 4.108 -0.139 - 3TET H57 132 4.511 3.984 -0.358 - 4TET C67 133 3.806 3.626 0.090 - 4TET O7 134 3.807 3.507 0.065 - 4TET C68 135 3.742 3.712 -0.009 - 4TET C69 136 3.644 3.660 -0.100 - 4TET C70 137 3.575 3.748 -0.186 - 4TET C71 138 3.622 3.879 -0.207 - 4TET C72 139 3.541 3.965 -0.301 - 4TET C73 140 3.500 4.099 -0.281 - 4TET C74 141 3.426 4.163 -0.385 - 4TET C75 142 3.405 4.103 -0.512 - 4TET O8 143 3.352 4.175 -0.614 - 4TET C76 144 3.356 4.122 -0.747 - 4TET C77 145 3.441 3.967 -0.530 - 4TET C78 146 3.513 3.903 -0.431 - 4TET C79 147 3.521 4.171 -0.154 - 4TET C80 148 3.568 4.299 -0.167 - 4TET C81 149 3.601 4.372 -0.053 - 4TET C82 150 3.574 4.317 0.077 - 4TET C83 151 3.516 4.190 0.088 - 4TET C84 152 3.489 4.117 -0.031 - 4TET C85 153 3.485 4.135 0.226 - 4TET N4 154 3.570 4.022 0.241 - 4TET C86 155 3.344 4.094 0.249 - 4TET C87 156 3.718 3.925 -0.123 - 4TET C88 157 3.780 3.846 -0.029 - 4TET H58 158 3.619 3.555 -0.091 - 4TET H59 159 3.490 3.700 -0.234 - 4TET H60 160 3.391 4.263 -0.364 - 4TET H61 161 3.298 4.030 -0.764 - 4TET H62 162 3.457 4.102 -0.784 - 4TET H63 163 3.312 4.197 -0.814 - 4TET H64 164 3.420 3.913 -0.621 - 4TET H65 165 3.537 3.800 -0.450 - 4TET H66 166 3.592 4.340 -0.264 - 4TET H67 167 3.647 4.471 -0.061 - 4TET H68 168 3.591 4.382 0.163 - 4TET H69 169 3.442 4.019 -0.022 - 4TET H70 170 3.515 4.210 0.299 - 4TET H71 171 3.579 3.963 0.159 - 4TET H72 172 3.317 4.071 0.353 - 4TET H73 173 3.321 4.007 0.188 - 4TET H74 174 3.281 4.175 0.211 - 4TET H75 175 3.749 4.029 -0.131 - 4TET H76 176 3.856 3.887 0.039 - 5CAP C89 177 4.453 3.022 0.930 - 5CAP O9 178 4.420 2.965 0.809 - 5CAP H77 179 4.426 2.965 1.019 - 5CAP H78 180 4.409 3.122 0.939 - 5CAP H79 181 4.562 3.030 0.930 - 6CAP C90 182 3.693 4.139 0.667 - 6CAP C91 183 3.728 4.035 0.566 - 6CAP C92 184 3.673 3.892 0.605 - 6CAP C93 185 3.878 4.039 0.566 - 6CAP O10 186 3.664 4.085 0.446 - 6CAP C94 187 3.670 4.005 0.335 - 6CAP O11 188 3.765 3.935 0.300 - 6CAP H80 189 3.756 4.226 0.649 - 6CAP H81 190 3.709 4.099 0.768 - 6CAP H82 191 3.587 4.164 0.664 - 6CAP H83 192 3.566 3.905 0.627 - 6CAP H84 193 3.730 3.847 0.688 - 6CAP H85 194 3.684 3.819 0.525 - 6CAP H86 195 3.916 4.033 0.669 - 6CAP H87 196 3.909 3.947 0.514 - 6CAP H88 197 3.920 4.120 0.506 - 4.33750 4.33750 4.33750 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206000.0 - 197 - 1TET C1 1 3.813 3.120 0.607 - 1TET O1 2 3.752 3.056 0.694 - 1TET C2 3 3.920 3.051 0.537 - 1TET C3 4 3.942 2.919 0.554 - 1TET C4 5 4.055 2.854 0.498 - 1TET C5 6 4.141 2.920 0.411 - 1TET C6 7 4.243 2.850 0.331 - 1TET C7 8 4.256 2.856 0.188 - 1TET C8 9 4.352 2.776 0.124 - 1TET C9 10 4.435 2.690 0.191 - 1TET O2 11 4.531 2.622 0.113 - 1TET C10 12 4.603 2.523 0.180 - 1TET C11 13 4.425 2.685 0.336 - 1TET C12 14 4.328 2.760 0.400 - 1TET C13 15 4.178 2.948 0.102 - 1TET C14 16 4.248 3.022 0.009 - 1TET C15 17 4.182 3.109 -0.080 - 1TET C16 18 4.043 3.125 -0.069 - 1TET C17 19 3.973 3.049 0.027 - 1TET C18 20 4.046 2.958 0.113 - 1TET C19 21 3.818 3.060 0.036 - 1TET N1 22 3.769 3.150 -0.069 - 1TET C20 23 3.763 3.092 0.175 - 1TET C21 24 4.115 3.056 0.390 - 1TET C22 25 4.005 3.117 0.449 - 1TET H1 26 3.881 2.863 0.625 - 1TET H2 27 4.068 2.749 0.522 - 1TET H3 28 4.357 2.786 0.016 - 1TET H4 29 4.535 2.440 0.200 - 1TET H5 30 4.653 2.555 0.273 - 1TET H6 31 4.677 2.479 0.112 - 1TET H7 32 4.488 2.623 0.397 - 1TET H8 33 4.328 2.746 0.508 - 1TET H9 34 4.356 3.017 -0.007 - 1TET H10 35 4.235 3.158 -0.162 - 1TET H11 36 3.986 3.191 -0.133 - 1TET H12 37 3.994 2.905 0.191 - 1TET H13 38 3.778 2.960 0.013 - 1TET H14 39 3.782 3.251 -0.057 - 1TET H15 40 3.762 3.197 0.202 - 1TET H16 41 3.817 3.043 0.256 - 1TET H17 42 3.659 3.056 0.177 - 1TET H18 43 4.180 3.111 0.322 - 1TET H19 44 3.984 3.217 0.413 - 2TET C23 45 3.712 3.114 -0.190 - 2TET O3 46 3.697 2.996 -0.211 - 2TET C24 47 3.661 3.218 -0.283 - 2TET C25 48 3.727 3.345 -0.291 - 2TET C26 49 3.693 3.430 -0.395 - 2TET C27 50 3.593 3.395 -0.490 - 2TET C28 51 3.548 3.503 -0.580 - 2TET C29 52 3.634 3.592 -0.650 - 2TET C30 53 3.573 3.690 -0.734 - 2TET C31 54 3.430 3.702 -0.749 - 2TET O4 55 3.384 3.803 -0.834 - 2TET C32 56 3.241 3.816 -0.856 - 2TET C33 57 3.351 3.612 -0.679 - 2TET C34 58 3.411 3.516 -0.593 - 2TET C35 59 3.779 3.589 -0.648 - 2TET C36 60 3.845 3.466 -0.664 - 2TET C37 61 3.985 3.458 -0.669 - 2TET C38 62 4.062 3.570 -0.653 - 2TET C39 63 4.003 3.694 -0.632 - 2TET C40 64 3.862 3.703 -0.623 - 2TET C41 65 4.088 3.819 -0.607 - 2TET N2 66 4.110 3.834 -0.463 - 2TET C42 67 4.025 3.950 -0.661 - 2TET C43 68 3.522 3.276 -0.484 - 2TET C44 69 3.563 3.187 -0.379 - 2TET H20 70 3.803 3.372 -0.219 - 2TET H21 71 3.740 3.529 -0.390 - 2TET H22 72 3.631 3.760 -0.793 - 2TET H23 73 3.224 3.878 -0.945 - 2TET H24 74 3.188 3.864 -0.774 - 2TET H25 75 3.193 3.721 -0.882 - 2TET H26 76 3.243 3.605 -0.692 - 2TET H27 77 3.345 3.451 -0.536 - 2TET H28 78 3.796 3.370 -0.674 - 2TET H29 79 4.034 3.363 -0.678 - 2TET H30 80 4.170 3.559 -0.663 - 2TET H31 81 3.808 3.794 -0.596 - 2TET H32 82 4.176 3.796 -0.667 - 2TET H33 83 4.035 3.859 -0.397 - 2TET H34 84 4.006 3.948 -0.769 - 2TET H35 85 4.099 4.030 -0.645 - 2TET H36 86 3.936 3.977 -0.603 - 2TET H37 87 3.449 3.244 -0.558 - 2TET H38 88 3.519 3.088 -0.379 - 3TET C45 89 4.236 3.866 -0.410 - 3TET O5 90 4.331 3.864 -0.487 - 3TET C46 91 4.260 3.876 -0.264 - 3TET C47 92 4.161 3.847 -0.171 - 3TET C48 93 4.187 3.865 -0.030 - 3TET C49 94 4.303 3.931 0.015 - 3TET C50 95 4.320 3.970 0.156 - 3TET C51 96 4.299 3.874 0.267 - 3TET C52 97 4.299 3.922 0.397 - 3TET C53 98 4.359 4.044 0.427 - 3TET O6 99 4.370 4.074 0.558 - 3TET C54 100 4.450 4.177 0.605 - 3TET C55 101 4.398 4.130 0.323 - 3TET C56 102 4.370 4.096 0.187 - 3TET C57 103 4.257 3.736 0.239 - 3TET C58 104 4.340 3.639 0.178 - 3TET C59 105 4.297 3.511 0.152 - 3TET C60 106 4.166 3.471 0.173 - 3TET C61 107 4.079 3.560 0.233 - 3TET C62 108 4.124 3.686 0.271 - 3TET C63 109 3.939 3.506 0.258 - 3TET N3 110 3.850 3.592 0.179 - 3TET C64 111 3.892 3.510 0.404 - 3TET C65 112 4.400 3.954 -0.078 - 3TET C66 113 4.384 3.921 -0.216 - 3TET H39 114 4.070 3.794 -0.197 - 3TET H40 115 4.104 3.850 0.038 - 3TET H41 116 4.275 3.849 0.472 - 3TET H42 117 4.401 4.268 0.568 - 3TET H43 118 4.553 4.180 0.569 - 3TET H44 119 4.448 4.183 0.714 - 3TET H45 120 4.452 4.221 0.343 - 3TET H46 121 4.393 4.174 0.115 - 3TET H47 122 4.440 3.664 0.146 - 3TET H48 123 4.358 3.443 0.094 - 3TET H49 124 4.143 3.369 0.139 - 3TET H50 125 4.059 3.753 0.328 - 3TET H51 126 3.927 3.404 0.218 - 3TET H52 127 3.845 3.692 0.200 - 3TET H53 128 3.957 3.450 0.468 - 3TET H54 129 3.795 3.461 0.403 - 3TET H55 130 3.892 3.612 0.444 - 3TET H56 131 4.492 4.005 -0.049 - 3TET H57 132 4.470 3.950 -0.276 - 4TET C67 133 3.787 3.550 0.068 - 4TET O7 134 3.784 3.427 0.041 - 4TET C68 135 3.720 3.650 -0.017 - 4TET C69 136 3.607 3.617 -0.095 - 4TET C70 137 3.553 3.702 -0.187 - 4TET C71 138 3.612 3.828 -0.214 - 4TET C72 139 3.547 3.924 -0.309 - 4TET C73 140 3.542 4.067 -0.284 - 4TET C74 141 3.489 4.152 -0.385 - 4TET C75 142 3.443 4.104 -0.500 - 4TET O8 143 3.406 4.197 -0.594 - 4TET C76 144 3.296 4.158 -0.683 - 4TET C77 145 3.452 3.968 -0.528 - 4TET C78 146 3.493 3.876 -0.434 - 4TET C79 147 3.573 4.138 -0.157 - 4TET C80 148 3.644 4.260 -0.159 - 4TET C81 149 3.668 4.332 -0.037 - 4TET C82 150 3.634 4.274 0.082 - 4TET C83 151 3.567 4.154 0.089 - 4TET C84 152 3.530 4.089 -0.028 - 4TET C85 153 3.540 4.098 0.226 - 4TET N4 154 3.626 3.982 0.225 - 4TET C86 155 3.394 4.064 0.242 - 4TET C87 156 3.725 3.857 -0.145 - 4TET C88 157 3.780 3.778 -0.043 - 4TET H58 158 3.565 3.517 -0.084 - 4TET H59 159 3.461 3.675 -0.237 - 4TET H60 160 3.477 4.258 -0.367 - 4TET H61 161 3.263 4.250 -0.735 - 4TET H62 162 3.213 4.121 -0.624 - 4TET H63 163 3.322 4.089 -0.764 - 4TET H64 164 3.409 3.932 -0.621 - 4TET H65 165 3.497 3.769 -0.453 - 4TET H66 166 3.676 4.315 -0.248 - 4TET H67 167 3.711 4.431 -0.036 - 4TET H68 168 3.657 4.326 0.175 - 4TET H69 169 3.478 3.994 -0.017 - 4TET H70 170 3.563 4.174 0.302 - 4TET H71 171 3.607 3.902 0.165 - 4TET H72 172 3.334 4.148 0.206 - 4TET H73 173 3.366 4.042 0.345 - 4TET H74 174 3.372 3.977 0.180 - 4TET H75 175 3.769 3.955 -0.165 - 4TET H76 176 3.868 3.795 0.018 - 5CAP C89 177 3.701 3.325 0.657 - 5CAP O9 178 3.804 3.257 0.592 - 5CAP H77 179 3.598 3.286 0.655 - 5CAP H78 180 3.702 3.430 0.628 - 5CAP H79 181 3.735 3.325 0.761 - 6CAP C90 182 3.917 4.243 0.482 - 6CAP C91 183 3.918 4.106 0.403 - 6CAP C92 184 3.956 4.007 0.505 - 6CAP C93 185 4.019 4.114 0.291 - 6CAP O10 186 3.785 4.087 0.349 - 6CAP C94 187 3.749 3.981 0.274 - 6CAP O11 188 3.814 3.878 0.258 - 6CAP H80 189 3.905 4.324 0.409 - 6CAP H81 190 4.012 4.262 0.531 - 6CAP H82 191 3.844 4.247 0.563 - 6CAP H83 192 4.056 4.010 0.547 - 6CAP H84 193 3.957 3.908 0.457 - 6CAP H85 194 3.887 4.010 0.589 - 6CAP H86 195 4.017 4.033 0.219 - 6CAP H87 196 3.995 4.204 0.232 - 6CAP H88 197 4.118 4.123 0.335 - 4.31798 4.31798 4.31798 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212000.0 - 197 - 1TET C1 1 4.197 2.915 0.797 - 1TET O1 2 4.307 2.903 0.853 - 1TET C2 3 4.177 2.846 0.669 - 1TET C3 4 4.278 2.763 0.618 - 1TET C4 5 4.267 2.703 0.497 - 1TET C5 6 4.153 2.731 0.415 - 1TET C6 7 4.145 2.664 0.285 - 1TET C7 8 4.096 2.732 0.169 - 1TET C8 9 4.070 2.655 0.056 - 1TET C9 10 4.103 2.516 0.043 - 1TET O2 11 4.059 2.459 -0.078 - 1TET C10 12 4.081 2.321 -0.088 - 1TET C11 13 4.154 2.451 0.156 - 1TET C12 14 4.176 2.525 0.273 - 1TET C13 15 4.073 2.876 0.166 - 1TET C14 16 4.177 2.971 0.195 - 1TET C15 17 4.156 3.108 0.188 - 1TET C16 18 4.026 3.157 0.150 - 1TET C17 19 3.923 3.069 0.120 - 1TET C18 20 3.949 2.929 0.117 - 1TET C19 21 3.782 3.121 0.099 - 1TET N1 22 3.784 3.202 -0.026 - 1TET C20 23 3.734 3.212 0.224 - 1TET C21 24 4.052 2.810 0.464 - 1TET C22 25 4.062 2.869 0.585 - 1TET H1 26 4.370 2.746 0.673 - 1TET H2 27 4.345 2.636 0.461 - 1TET H3 28 4.044 2.697 -0.040 - 1TET H4 29 4.019 2.265 -0.017 - 1TET H5 30 4.186 2.298 -0.072 - 1TET H6 31 4.057 2.288 -0.189 - 1TET H7 32 4.168 2.344 0.153 - 1TET H8 33 4.206 2.467 0.360 - 1TET H9 34 4.277 2.937 0.222 - 1TET H10 35 4.229 3.179 0.222 - 1TET H11 36 4.013 3.265 0.159 - 1TET H12 37 3.873 2.855 0.093 - 1TET H13 38 3.710 3.040 0.092 - 1TET H14 39 3.799 3.302 -0.019 - 1TET H15 40 3.633 3.253 0.213 - 1TET H16 41 3.804 3.293 0.243 - 1TET H17 42 3.734 3.146 0.313 - 1TET H18 43 3.956 2.821 0.410 - 1TET H19 44 3.981 2.931 0.623 - 2TET C23 45 3.737 3.153 -0.144 - 2TET O3 46 3.722 3.028 -0.164 - 2TET C24 47 3.722 3.246 -0.262 - 2TET C25 48 3.652 3.210 -0.373 - 2TET C26 49 3.614 3.297 -0.474 - 2TET C27 50 3.654 3.429 -0.474 - 2TET C28 51 3.623 3.521 -0.589 - 2TET C29 52 3.729 3.579 -0.667 - 2TET C30 53 3.686 3.670 -0.771 - 2TET C31 54 3.552 3.709 -0.792 - 2TET O4 55 3.515 3.808 -0.881 - 2TET C32 56 3.599 3.854 -0.990 - 2TET C33 57 3.453 3.650 -0.709 - 2TET C34 58 3.492 3.550 -0.615 - 2TET C35 59 3.874 3.541 -0.656 - 2TET C36 60 3.927 3.409 -0.631 - 2TET C37 61 4.064 3.382 -0.628 - 2TET C38 62 4.155 3.485 -0.636 - 2TET C39 63 4.107 3.622 -0.660 - 2TET C40 64 3.969 3.644 -0.667 - 2TET C41 65 4.212 3.721 -0.672 - 2TET N2 66 4.204 3.804 -0.555 - 2TET C42 67 4.187 3.819 -0.794 - 2TET C43 68 3.729 3.469 -0.365 - 2TET C44 69 3.762 3.377 -0.253 - 2TET H20 70 3.616 3.109 -0.389 - 2TET H21 71 3.551 3.253 -0.552 - 2TET H22 72 3.763 3.697 -0.843 - 2TET H23 73 3.625 3.775 -1.059 - 2TET H24 74 3.695 3.897 -0.962 - 2TET H25 75 3.546 3.928 -1.050 - 2TET H26 76 3.354 3.691 -0.725 - 2TET H27 77 3.407 3.506 -0.565 - 2TET H28 78 3.854 3.329 -0.638 - 2TET H29 79 4.105 3.283 -0.611 - 2TET H30 80 4.261 3.466 -0.632 - 2TET H31 81 3.941 3.746 -0.693 - 2TET H32 82 4.312 3.679 -0.689 - 2TET H33 83 4.118 3.803 -0.500 - 2TET H34 84 4.252 3.905 -0.769 - 2TET H35 85 4.084 3.854 -0.802 - 2TET H36 86 4.213 3.764 -0.885 - 2TET H37 87 3.772 3.567 -0.361 - 2TET H38 88 3.811 3.421 -0.167 - 3TET C45 89 4.317 3.838 -0.480 - 3TET O5 90 4.423 3.821 -0.535 - 3TET C46 91 4.305 3.904 -0.346 - 3TET C47 92 4.421 3.964 -0.294 - 3TET C48 93 4.411 4.036 -0.172 - 3TET C49 94 4.283 4.043 -0.100 - 3TET C50 95 4.273 4.103 0.030 - 3TET C51 96 4.230 4.032 0.146 - 3TET C52 97 4.216 4.097 0.267 - 3TET C53 98 4.242 4.233 0.280 - 3TET O6 99 4.235 4.289 0.410 - 3TET C54 100 4.314 4.404 0.437 - 3TET C55 101 4.289 4.305 0.167 - 3TET C56 102 4.303 4.238 0.045 - 3TET C57 103 4.218 3.887 0.152 - 3TET C58 104 4.320 3.802 0.102 - 3TET C59 105 4.304 3.663 0.087 - 3TET C60 106 4.186 3.600 0.138 - 3TET C61 107 4.093 3.675 0.210 - 3TET C62 108 4.102 3.818 0.207 - 3TET C63 109 3.970 3.605 0.274 - 3TET N3 110 3.867 3.667 0.196 - 3TET C64 111 3.952 3.625 0.425 - 3TET C65 112 4.176 3.972 -0.152 - 3TET C66 113 4.185 3.907 -0.274 - 3TET H39 114 4.514 3.954 -0.348 - 3TET H40 115 4.496 4.081 -0.123 - 3TET H41 116 4.174 4.046 0.354 - 3TET H42 117 4.315 4.429 0.543 - 3TET H43 118 4.270 4.490 0.384 - 3TET H44 119 4.417 4.386 0.403 - 3TET H45 120 4.307 4.412 0.177 - 3TET H46 121 4.340 4.300 -0.037 - 3TET H47 122 4.409 3.853 0.067 - 3TET H48 123 4.380 3.606 0.036 - 3TET H49 124 4.177 3.493 0.126 - 3TET H50 125 4.016 3.873 0.244 - 3TET H51 126 3.987 3.498 0.255 - 3TET H52 127 3.858 3.767 0.217 - 3TET H53 128 3.962 3.731 0.451 - 3TET H54 129 4.024 3.569 0.486 - 3TET H55 130 3.855 3.591 0.462 - 3TET H56 131 4.084 3.966 -0.096 - 3TET H57 132 4.095 3.869 -0.322 - 4TET C67 133 3.808 3.615 0.085 - 4TET O7 134 3.823 3.496 0.063 - 4TET C68 135 3.728 3.702 -0.008 - 4TET C69 136 3.603 3.664 -0.068 - 4TET C70 137 3.537 3.744 -0.154 - 4TET C71 138 3.581 3.872 -0.178 - 4TET C72 139 3.520 3.961 -0.275 - 4TET C73 140 3.491 4.096 -0.245 - 4TET C74 141 3.428 4.180 -0.349 - 4TET C75 142 3.399 4.131 -0.477 - 4TET O8 143 3.348 4.220 -0.567 - 4TET C76 144 3.363 4.206 -0.708 - 4TET C77 145 3.435 3.997 -0.509 - 4TET C78 146 3.490 3.918 -0.407 - 4TET C79 147 3.498 4.156 -0.110 - 4TET C80 148 3.549 4.286 -0.086 - 4TET C81 149 3.559 4.335 0.039 - 4TET C82 150 3.528 4.260 0.154 - 4TET C83 151 3.479 4.127 0.139 - 4TET C84 152 3.460 4.079 0.005 - 4TET C85 153 3.452 4.047 0.262 - 4TET N4 154 3.570 3.957 0.272 - 4TET C86 155 3.332 3.964 0.255 - 4TET C87 156 3.699 3.919 -0.107 - 4TET C88 157 3.769 3.836 -0.023 - 4TET H58 158 3.567 3.564 -0.046 - 4TET H59 159 3.449 3.706 -0.204 - 4TET H60 160 3.384 4.275 -0.324 - 4TET H61 161 3.327 4.298 -0.756 - 4TET H62 162 3.294 4.130 -0.748 - 4TET H63 163 3.465 4.184 -0.741 - 4TET H64 164 3.419 3.961 -0.610 - 4TET H65 165 3.520 3.815 -0.428 - 4TET H66 166 3.578 4.351 -0.168 - 4TET H67 167 3.597 4.435 0.046 - 4TET H68 168 3.547 4.297 0.255 - 4TET H69 169 3.421 3.978 -0.009 - 4TET H70 170 3.444 4.110 0.351 - 4TET H71 171 3.598 3.902 0.191 - 4TET H72 172 3.239 4.020 0.239 - 4TET H73 173 3.314 3.903 0.345 - 4TET H74 174 3.340 3.900 0.166 - 4TET H75 175 3.733 4.022 -0.113 - 4TET H76 176 3.856 3.882 0.023 - 5CAP C89 177 4.124 3.067 0.957 - 5CAP O9 178 4.090 2.977 0.848 - 5CAP H77 179 4.174 3.156 0.921 - 5CAP H78 180 4.183 3.016 1.034 - 5CAP H79 181 4.031 3.102 1.003 - 6CAP C90 182 3.750 4.259 0.578 - 6CAP C91 183 3.784 4.131 0.501 - 6CAP C92 184 3.843 4.033 0.605 - 6CAP C93 185 3.894 4.177 0.403 - 6CAP O10 186 3.664 4.082 0.446 - 6CAP C94 187 3.676 3.989 0.349 - 6CAP O11 188 3.764 3.911 0.331 - 6CAP H80 189 3.674 4.254 0.656 - 6CAP H81 190 3.715 4.326 0.499 - 6CAP H82 191 3.834 4.305 0.631 - 6CAP H83 192 3.911 3.960 0.561 - 6CAP H84 193 3.761 3.979 0.650 - 6CAP H85 194 3.906 4.076 0.684 - 6CAP H86 195 3.971 4.239 0.450 - 6CAP H87 196 3.943 4.092 0.353 - 6CAP H88 197 3.847 4.240 0.327 - 4.33859 4.33859 4.33859 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220000.0 - 197 - 1TET C1 1 4.035 2.424 0.120 - 1TET O1 2 4.116 2.341 0.171 - 1TET C2 3 4.080 2.567 0.117 - 1TET C3 4 4.199 2.604 0.187 - 1TET C4 5 4.245 2.731 0.189 - 1TET C5 6 4.180 2.834 0.121 - 1TET C6 7 4.226 2.973 0.124 - 1TET C7 8 4.164 3.075 0.208 - 1TET C8 9 4.206 3.205 0.196 - 1TET C9 10 4.325 3.233 0.124 - 1TET O2 11 4.366 3.367 0.130 - 1TET C10 12 4.409 3.426 0.008 - 1TET C11 13 4.389 3.141 0.050 - 1TET C12 14 4.340 3.008 0.050 - 1TET C13 15 4.041 3.053 0.284 - 1TET C14 16 4.024 2.937 0.368 - 1TET C15 17 3.907 2.919 0.433 - 1TET C16 18 3.792 3.001 0.403 - 1TET C17 19 3.802 3.105 0.313 - 1TET C18 20 3.929 3.134 0.259 - 1TET C19 21 3.684 3.201 0.298 - 1TET N1 22 3.679 3.253 0.158 - 1TET C20 23 3.705 3.327 0.385 - 1TET C21 24 4.071 2.804 0.041 - 1TET C22 25 4.023 2.667 0.038 - 1TET H1 26 4.246 2.532 0.254 - 1TET H2 27 4.342 2.756 0.231 - 1TET H3 28 4.164 3.292 0.248 - 1TET H4 29 4.508 3.385 -0.012 - 1TET H5 30 4.410 3.535 0.016 - 1TET H6 31 4.337 3.401 -0.071 - 1TET H7 32 4.479 3.165 -0.006 - 1TET H8 33 4.380 2.932 -0.017 - 1TET H9 34 4.105 2.870 0.394 - 1TET H10 35 3.915 2.838 0.505 - 1TET H11 36 3.694 2.990 0.446 - 1TET H12 37 3.948 3.211 0.184 - 1TET H13 38 3.586 3.158 0.325 - 1TET H14 39 3.724 3.344 0.143 - 1TET H15 40 3.678 3.313 0.490 - 1TET H16 41 3.639 3.409 0.355 - 1TET H17 42 3.810 3.355 0.384 - 1TET H18 43 4.018 2.878 -0.017 - 1TET H19 44 3.941 2.637 -0.027 - 2TET C23 45 3.586 3.218 0.063 - 2TET O3 46 3.510 3.121 0.081 - 2TET C24 47 3.584 3.288 -0.070 - 2TET C25 48 3.683 3.383 -0.104 - 2TET C26 49 3.675 3.445 -0.228 - 2TET C27 50 3.582 3.412 -0.326 - 2TET C28 51 3.579 3.474 -0.457 - 2TET C29 52 3.685 3.483 -0.540 - 2TET C30 53 3.670 3.550 -0.660 - 2TET C31 54 3.554 3.607 -0.702 - 2TET O4 55 3.522 3.672 -0.816 - 2TET C32 56 3.626 3.682 -0.910 - 2TET C33 57 3.443 3.594 -0.615 - 2TET C34 58 3.456 3.529 -0.492 - 2TET C35 59 3.812 3.414 -0.516 - 2TET C36 60 3.805 3.272 -0.500 - 2TET C37 61 3.927 3.197 -0.499 - 2TET C38 62 4.043 3.267 -0.522 - 2TET C39 63 4.049 3.411 -0.535 - 2TET C40 64 3.930 3.481 -0.539 - 2TET C41 65 4.185 3.479 -0.538 - 2TET N2 66 4.199 3.556 -0.412 - 2TET C42 67 4.204 3.578 -0.651 - 2TET C43 68 3.489 3.315 -0.295 - 2TET C44 69 3.491 3.257 -0.167 - 2TET H20 70 3.768 3.408 -0.043 - 2TET H21 71 3.752 3.516 -0.258 - 2TET H22 72 3.758 3.550 -0.724 - 2TET H23 73 3.658 3.586 -0.955 - 2TET H24 74 3.712 3.731 -0.864 - 2TET H25 75 3.593 3.752 -0.987 - 2TET H26 76 3.343 3.628 -0.636 - 2TET H27 77 3.373 3.521 -0.422 - 2TET H28 78 3.709 3.222 -0.493 - 2TET H29 79 3.926 3.089 -0.485 - 2TET H30 80 4.136 3.213 -0.537 - 2TET H31 81 3.924 3.588 -0.554 - 2TET H32 82 4.265 3.404 -0.543 - 2TET H33 83 4.117 3.600 -0.370 - 2TET H34 84 4.313 3.589 -0.658 - 2TET H35 85 4.150 3.673 -0.638 - 2TET H36 86 4.171 3.527 -0.742 - 2TET H37 87 3.410 3.291 -0.365 - 2TET H38 88 3.412 3.185 -0.147 - 3TET C45 89 4.319 3.584 -0.357 - 3TET O5 90 4.421 3.533 -0.401 - 3TET C46 91 4.327 3.661 -0.231 - 3TET C47 92 4.213 3.709 -0.155 - 3TET C48 93 4.235 3.785 -0.034 - 3TET C49 94 4.360 3.830 0.005 - 3TET C50 95 4.380 3.931 0.108 - 3TET C51 96 4.335 3.921 0.239 - 3TET C52 97 4.351 4.029 0.325 - 3TET C53 98 4.409 4.153 0.292 - 3TET O6 99 4.411 4.245 0.394 - 3TET C54 100 4.421 4.385 0.364 - 3TET C55 101 4.452 4.161 0.160 - 3TET C56 102 4.429 4.052 0.069 - 3TET C57 103 4.267 3.800 0.285 - 3TET C58 104 4.346 3.688 0.312 - 3TET C59 105 4.284 3.575 0.359 - 3TET C60 106 4.147 3.570 0.374 - 3TET C61 107 4.063 3.677 0.346 - 3TET C62 108 4.128 3.794 0.297 - 3TET C63 109 3.916 3.672 0.357 - 3TET N3 110 3.851 3.735 0.242 - 3TET C64 111 3.862 3.748 0.480 - 3TET C65 112 4.473 3.788 -0.075 - 3TET C66 113 4.457 3.705 -0.186 - 3TET H39 114 4.112 3.684 -0.186 - 3TET H40 115 4.149 3.827 0.017 - 3TET H41 116 4.311 4.020 0.425 - 3TET H42 117 4.508 4.408 0.302 - 3TET H43 118 4.429 4.443 0.456 - 3TET H44 119 4.334 4.415 0.304 - 3TET H45 120 4.491 4.251 0.115 - 3TET H46 121 4.463 4.068 -0.034 - 3TET H47 122 4.453 3.700 0.313 - 3TET H48 123 4.341 3.483 0.371 - 3TET H49 124 4.102 3.476 0.406 - 3TET H50 125 4.062 3.873 0.261 - 3TET H51 126 3.888 3.566 0.358 - 3TET H52 127 3.829 3.835 0.251 - 3TET H53 128 3.915 3.717 0.571 - 3TET H54 129 3.756 3.741 0.505 - 3TET H55 130 3.883 3.855 0.475 - 3TET H56 131 4.571 3.827 -0.047 - 3TET H57 132 4.546 3.671 -0.240 - 4TET C67 133 3.779 3.665 0.149 - 4TET O7 134 3.781 3.540 0.147 - 4TET C68 135 3.694 3.734 0.051 - 4TET C69 136 3.575 3.678 -0.003 - 4TET C70 137 3.505 3.751 -0.102 - 4TET C71 138 3.550 3.879 -0.149 - 4TET C72 139 3.471 3.959 -0.251 - 4TET C73 140 3.459 4.100 -0.257 - 4TET C74 141 3.394 4.157 -0.369 - 4TET C75 142 3.338 4.083 -0.470 - 4TET O8 143 3.271 4.152 -0.569 - 4TET C76 144 3.153 4.097 -0.625 - 4TET C77 145 3.355 3.943 -0.462 - 4TET C78 146 3.413 3.882 -0.355 - 4TET C79 147 3.515 4.194 -0.154 - 4TET C80 148 3.569 4.318 -0.190 - 4TET C81 149 3.612 4.409 -0.093 - 4TET C82 150 3.598 4.374 0.043 - 4TET C83 151 3.543 4.256 0.085 - 4TET C84 152 3.506 4.165 -0.016 - 4TET C85 153 3.526 4.225 0.230 - 4TET N4 154 3.616 4.117 0.257 - 4TET C86 155 3.385 4.178 0.265 - 4TET C87 156 3.671 3.926 -0.099 - 4TET C88 157 3.740 3.862 0.004 - 4TET H58 158 3.534 3.583 0.031 - 4TET H59 159 3.411 3.715 -0.144 - 4TET H60 160 3.369 4.263 -0.368 - 4TET H61 161 3.162 3.992 -0.655 - 4TET H62 162 3.121 4.153 -0.714 - 4TET H63 163 3.080 4.090 -0.545 - 4TET H64 164 3.318 3.884 -0.546 - 4TET H65 165 3.429 3.774 -0.353 - 4TET H66 166 3.579 4.341 -0.296 - 4TET H67 167 3.657 4.504 -0.120 - 4TET H68 168 3.640 4.432 0.124 - 4TET H69 169 3.477 4.065 0.017 - 4TET H70 170 3.542 4.313 0.293 - 4TET H71 171 3.588 4.025 0.227 - 4TET H72 172 3.385 4.153 0.372 - 4TET H73 173 3.363 4.086 0.210 - 4TET H74 174 3.312 4.256 0.239 - 4TET H75 175 3.715 4.021 -0.127 - 4TET H76 176 3.828 3.904 0.052 - 5CAP C89 177 3.857 2.263 0.081 - 5CAP O9 178 3.906 2.397 0.080 - 5CAP H77 179 3.842 2.240 0.187 - 5CAP H78 180 3.925 2.194 0.029 - 5CAP H79 181 3.762 2.257 0.027 - 6CAP C90 182 4.009 4.192 0.419 - 6CAP C91 183 3.959 4.262 0.293 - 6CAP C92 184 4.044 4.218 0.176 - 6CAP C93 185 3.972 4.414 0.302 - 6CAP O10 186 3.812 4.252 0.281 - 6CAP C94 187 3.755 4.134 0.265 - 6CAP O11 188 3.813 4.023 0.269 - 6CAP H80 189 3.947 4.211 0.507 - 6CAP H81 190 4.113 4.222 0.440 - 6CAP H82 191 4.011 4.084 0.398 - 6CAP H83 192 4.016 4.113 0.161 - 6CAP H84 193 4.152 4.230 0.188 - 6CAP H85 194 4.011 4.276 0.090 - 6CAP H86 195 3.916 4.464 0.381 - 6CAP H87 196 4.074 4.452 0.315 - 6CAP H88 197 3.938 4.457 0.208 - 4.33152 4.33152 4.33152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232000.0 - 197 - 1TET C1 1 4.491 2.866 0.004 - 1TET O1 2 4.439 2.840 -0.104 - 1TET C2 3 4.412 2.948 0.099 - 1TET C3 4 4.326 3.049 0.045 - 1TET C4 5 4.236 3.119 0.134 - 1TET C5 6 4.234 3.084 0.273 - 1TET C6 7 4.137 3.149 0.360 - 1TET C7 8 3.999 3.134 0.341 - 1TET C8 9 3.917 3.195 0.438 - 1TET C9 10 3.966 3.257 0.555 - 1TET O2 11 3.870 3.289 0.647 - 1TET C10 12 3.885 3.406 0.726 - 1TET C11 13 4.101 3.279 0.568 - 1TET C12 14 4.189 3.219 0.467 - 1TET C13 15 3.940 3.055 0.236 - 1TET C14 16 3.970 2.917 0.222 - 1TET C15 17 3.899 2.845 0.128 - 1TET C16 18 3.792 2.902 0.054 - 1TET C17 19 3.758 3.037 0.065 - 1TET C18 20 3.839 3.114 0.156 - 1TET C19 21 3.629 3.090 0.003 - 1TET N1 22 3.663 3.148 -0.131 - 1TET C20 23 3.554 3.192 0.088 - 1TET C21 24 4.327 2.991 0.320 - 1TET C22 25 4.410 2.921 0.237 - 1TET H1 26 4.320 3.066 -0.062 - 1TET H2 27 4.173 3.200 0.100 - 1TET H3 28 3.809 3.192 0.435 - 1TET H4 29 3.887 3.495 0.663 - 1TET H5 30 3.971 3.393 0.793 - 1TET H6 31 3.801 3.420 0.794 - 1TET H7 32 4.145 3.338 0.648 - 1TET H8 33 4.296 3.228 0.487 - 1TET H9 34 4.037 2.859 0.285 - 1TET H10 35 3.925 2.740 0.120 - 1TET H11 36 3.728 2.846 -0.013 - 1TET H12 37 3.822 3.220 0.174 - 1TET H13 38 3.558 3.008 -0.016 - 1TET H14 39 3.725 3.229 -0.135 - 1TET H15 40 3.595 3.292 0.067 - 1TET H16 41 3.555 3.164 0.194 - 1TET H17 42 3.450 3.189 0.054 - 1TET H18 43 4.331 2.967 0.426 - 1TET H19 44 4.482 2.846 0.269 - 2TET C23 45 3.611 3.107 -0.252 - 2TET O3 46 3.535 3.006 -0.245 - 2TET C24 47 3.643 3.177 -0.373 - 2TET C25 48 3.738 3.281 -0.376 - 2TET C26 49 3.763 3.352 -0.499 - 2TET C27 50 3.700 3.309 -0.618 - 2TET C28 51 3.720 3.381 -0.742 - 2TET C29 52 3.850 3.416 -0.786 - 2TET C30 53 3.858 3.512 -0.890 - 2TET C31 54 3.747 3.563 -0.951 - 2TET O4 55 3.768 3.650 -1.053 - 2TET C32 56 3.659 3.726 -1.102 - 2TET C33 57 3.623 3.524 -0.913 - 2TET C34 58 3.610 3.441 -0.803 - 2TET C35 59 3.978 3.363 -0.735 - 2TET C36 60 3.986 3.223 -0.723 - 2TET C37 61 4.097 3.155 -0.673 - 2TET C38 62 4.212 3.233 -0.654 - 2TET C39 63 4.217 3.371 -0.669 - 2TET C40 64 4.099 3.437 -0.713 - 2TET C41 65 4.353 3.445 -0.657 - 2TET N2 66 4.342 3.534 -0.538 - 2TET C42 67 4.389 3.530 -0.773 - 2TET C43 68 3.611 3.198 -0.617 - 2TET C44 69 3.578 3.137 -0.495 - 2TET H20 70 3.798 3.315 -0.291 - 2TET H21 71 3.834 3.434 -0.511 - 2TET H22 72 3.956 3.536 -0.931 - 2TET H23 73 3.701 3.799 -1.171 - 2TET H24 74 3.612 3.781 -1.021 - 2TET H25 75 3.586 3.662 -1.154 - 2TET H26 76 3.531 3.554 -0.961 - 2TET H27 77 3.512 3.418 -0.763 - 2TET H28 78 3.901 3.159 -0.746 - 2TET H29 79 4.089 3.047 -0.660 - 2TET H30 80 4.300 3.178 -0.623 - 2TET H31 81 4.092 3.545 -0.730 - 2TET H32 82 4.434 3.373 -0.642 - 2TET H33 83 4.255 3.586 -0.529 - 2TET H34 84 4.437 3.468 -0.849 - 2TET H35 85 4.455 3.613 -0.741 - 2TET H36 86 4.301 3.571 -0.821 - 2TET H37 87 3.560 3.170 -0.708 - 2TET H38 88 3.501 3.063 -0.486 - 3TET C45 89 4.437 3.548 -0.437 - 3TET O5 90 4.544 3.490 -0.446 - 3TET C46 91 4.409 3.652 -0.334 - 3TET C47 92 4.281 3.690 -0.300 - 3TET C48 93 4.258 3.770 -0.188 - 3TET C49 94 4.364 3.823 -0.116 - 3TET C50 95 4.339 3.914 -0.004 - 3TET C51 96 4.261 3.871 0.110 - 3TET C52 97 4.239 3.962 0.212 - 3TET C53 98 4.295 4.093 0.212 - 3TET O6 99 4.276 4.177 0.317 - 3TET C54 100 4.319 4.313 0.310 - 3TET C55 101 4.365 4.128 0.097 - 3TET C56 102 4.391 4.039 -0.006 - 3TET C57 103 4.216 3.737 0.133 - 3TET C58 104 4.297 3.624 0.119 - 3TET C59 105 4.252 3.499 0.160 - 3TET C60 106 4.122 3.490 0.209 - 3TET C61 107 4.034 3.597 0.211 - 3TET C62 108 4.085 3.727 0.181 - 3TET C63 109 3.893 3.564 0.257 - 3TET N3 110 3.801 3.663 0.204 - 3TET C64 111 3.884 3.573 0.406 - 3TET C65 112 4.495 3.791 -0.150 - 3TET C66 113 4.517 3.710 -0.267 - 3TET H39 114 4.203 3.640 -0.357 - 3TET H40 115 4.160 3.805 -0.156 - 3TET H41 116 4.187 3.936 0.303 - 3TET H42 117 4.282 4.366 0.222 - 3TET H43 118 4.427 4.326 0.303 - 3TET H44 119 4.288 4.374 0.395 - 3TET H45 120 4.411 4.225 0.080 - 3TET H46 121 4.452 4.079 -0.087 - 3TET H47 122 4.399 3.635 0.081 - 3TET H48 123 4.312 3.409 0.157 - 3TET H49 124 4.088 3.392 0.239 - 3TET H50 125 4.013 3.808 0.181 - 3TET H51 126 3.869 3.460 0.231 - 3TET H52 127 3.796 3.750 0.257 - 3TET H53 128 3.787 3.535 0.440 - 3TET H54 129 3.883 3.678 0.435 - 3TET H55 130 3.968 3.519 0.449 - 3TET H56 131 4.580 3.829 -0.094 - 3TET H57 132 4.620 3.685 -0.292 - 4TET C67 133 3.697 3.640 0.114 - 4TET O7 134 3.669 3.529 0.084 - 4TET C68 135 3.621 3.753 0.057 - 4TET C69 136 3.499 3.727 -0.009 - 4TET C70 137 3.421 3.827 -0.058 - 4TET C71 138 3.460 3.967 -0.051 - 4TET C72 139 3.379 4.074 -0.110 - 4TET C73 140 3.353 4.193 -0.044 - 4TET C74 141 3.284 4.293 -0.111 - 4TET C75 142 3.228 4.272 -0.241 - 4TET O8 143 3.158 4.368 -0.312 - 4TET C76 144 3.117 4.496 -0.251 - 4TET C77 145 3.247 4.143 -0.301 - 4TET C78 146 3.320 4.050 -0.237 - 4TET C79 147 3.405 4.217 0.094 - 4TET C80 148 3.462 4.341 0.125 - 4TET C81 149 3.512 4.367 0.253 - 4TET C82 150 3.506 4.267 0.349 - 4TET C83 151 3.445 4.147 0.320 - 4TET C84 152 3.394 4.121 0.192 - 4TET C85 153 3.439 4.034 0.427 - 4TET N4 154 3.546 3.940 0.394 - 4TET C86 155 3.301 3.971 0.427 - 4TET C87 156 3.584 3.990 0.017 - 4TET C88 157 3.664 3.884 0.066 - 4TET H58 158 3.471 3.622 -0.016 - 4TET H59 159 3.336 3.808 -0.124 - 4TET H60 160 3.279 4.389 -0.061 - 4TET H61 161 3.060 4.555 -0.324 - 4TET H62 162 3.203 4.556 -0.218 - 4TET H63 163 3.053 4.479 -0.164 - 4TET H64 164 3.199 4.118 -0.396 - 4TET H65 165 3.342 3.958 -0.290 - 4TET H66 166 3.474 4.423 0.054 - 4TET H67 167 3.555 4.464 0.275 - 4TET H68 168 3.542 4.297 0.447 - 4TET H69 169 3.339 4.032 0.163 - 4TET H70 170 3.456 4.084 0.523 - 4TET H71 171 3.551 3.901 0.299 - 4TET H72 172 3.281 3.915 0.335 - 4TET H73 173 3.225 4.050 0.427 - 4TET H74 174 3.287 3.901 0.511 - 4TET H75 175 3.626 4.090 0.015 - 4TET H76 176 3.766 3.901 0.101 - 5CAP C89 177 4.693 2.744 -0.048 - 5CAP O9 178 4.611 2.815 0.052 - 5CAP H77 179 4.774 2.688 -0.003 - 5CAP H78 180 4.741 2.815 -0.117 - 5CAP H79 181 4.633 2.669 -0.098 - 6CAP C90 182 3.906 4.161 0.458 - 6CAP C91 183 3.829 4.094 0.573 - 6CAP C92 184 3.802 4.201 0.682 - 6CAP C93 185 3.911 3.976 0.630 - 6CAP O10 186 3.697 4.044 0.531 - 6CAP C94 187 3.679 3.956 0.434 - 6CAP O11 188 3.761 3.891 0.372 - 6CAP H80 189 3.845 4.242 0.417 - 6CAP H81 190 3.935 4.094 0.378 - 6CAP H82 191 4.000 4.199 0.499 - 6CAP H83 192 3.747 4.147 0.761 - 6CAP H84 193 3.743 4.287 0.652 - 6CAP H85 194 3.892 4.240 0.728 - 6CAP H86 195 3.872 3.938 0.726 - 6CAP H87 196 3.933 3.890 0.566 - 6CAP H88 197 4.015 4.009 0.639 - 4.33876 4.33876 4.33876 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234000.0 - 197 - 1TET C1 1 4.559 2.855 -0.183 - 1TET O1 2 4.540 2.914 -0.285 - 1TET C2 3 4.474 2.900 -0.072 - 1TET C3 4 4.364 2.983 -0.092 - 1TET C4 5 4.287 3.024 0.019 - 1TET C5 6 4.315 2.981 0.152 - 1TET C6 7 4.233 3.034 0.265 - 1TET C7 8 4.091 3.009 0.287 - 1TET C8 9 4.022 3.069 0.394 - 1TET C9 10 4.087 3.151 0.485 - 1TET O2 11 4.018 3.207 0.588 - 1TET C10 12 4.065 3.186 0.719 - 1TET C11 13 4.225 3.184 0.464 - 1TET C12 14 4.295 3.131 0.347 - 1TET C13 15 4.022 2.909 0.205 - 1TET C14 16 4.077 2.779 0.190 - 1TET C15 17 4.009 2.682 0.117 - 1TET C16 18 3.891 2.712 0.054 - 1TET C17 19 3.827 2.837 0.070 - 1TET C18 20 3.893 2.938 0.151 - 1TET C19 21 3.695 2.871 -0.000 - 1TET N1 22 3.701 2.993 -0.082 - 1TET C20 23 3.576 2.879 0.103 - 1TET C21 24 4.427 2.905 0.172 - 1TET C22 25 4.510 2.863 0.062 - 1TET H1 26 4.344 3.022 -0.191 - 1TET H2 27 4.195 3.082 0.012 - 1TET H3 28 3.914 3.058 0.402 - 1TET H4 29 4.107 3.282 0.751 - 1TET H5 30 4.146 3.114 0.726 - 1TET H6 31 3.991 3.144 0.789 - 1TET H7 32 4.265 3.263 0.526 - 1TET H8 33 4.398 3.158 0.324 - 1TET H9 34 4.168 2.758 0.244 - 1TET H10 35 4.053 2.583 0.105 - 1TET H11 36 3.843 2.641 -0.012 - 1TET H12 37 3.853 3.037 0.171 - 1TET H13 38 3.674 2.788 -0.068 - 1TET H14 39 3.767 3.067 -0.056 - 1TET H15 40 3.484 2.876 0.043 - 1TET H16 41 3.571 2.969 0.164 - 1TET H17 42 3.588 2.792 0.168 - 1TET H18 43 4.451 2.870 0.272 - 1TET H19 44 4.596 2.800 0.082 - 2TET C23 45 3.605 3.027 -0.181 - 2TET O3 46 3.508 2.952 -0.205 - 2TET C24 47 3.615 3.157 -0.251 - 2TET C25 48 3.721 3.246 -0.234 - 2TET C26 49 3.728 3.365 -0.297 - 2TET C27 50 3.631 3.407 -0.385 - 2TET C28 51 3.642 3.534 -0.460 - 2TET C29 52 3.757 3.584 -0.524 - 2TET C30 53 3.753 3.711 -0.590 - 2TET C31 54 3.635 3.788 -0.595 - 2TET O4 55 3.643 3.913 -0.659 - 2TET C32 56 3.564 4.018 -0.605 - 2TET C33 57 3.523 3.736 -0.530 - 2TET C34 58 3.524 3.613 -0.462 - 2TET C35 59 3.875 3.503 -0.535 - 2TET C36 60 3.867 3.375 -0.578 - 2TET C37 61 3.987 3.302 -0.596 - 2TET C38 62 4.112 3.374 -0.579 - 2TET C39 63 4.118 3.508 -0.531 - 2TET C40 64 3.996 3.566 -0.510 - 2TET C41 65 4.246 3.575 -0.509 - 2TET N2 66 4.239 3.647 -0.381 - 2TET C42 67 4.287 3.662 -0.621 - 2TET C43 68 3.525 3.319 -0.402 - 2TET C44 69 3.511 3.198 -0.337 - 2TET H20 70 3.808 3.225 -0.173 - 2TET H21 71 3.809 3.430 -0.265 - 2TET H22 72 3.846 3.752 -0.628 - 2TET H23 73 3.464 4.014 -0.650 - 2TET H24 74 3.611 4.115 -0.621 - 2TET H25 75 3.555 4.017 -0.496 - 2TET H26 76 3.426 3.786 -0.533 - 2TET H27 77 3.432 3.600 -0.408 - 2TET H28 78 3.776 3.327 -0.614 - 2TET H29 79 3.984 3.204 -0.643 - 2TET H30 80 4.203 3.321 -0.606 - 2TET H31 81 3.995 3.668 -0.474 - 2TET H32 82 4.318 3.495 -0.489 - 2TET H33 83 4.161 3.621 -0.321 - 2TET H34 84 4.386 3.708 -0.611 - 2TET H35 85 4.221 3.749 -0.629 - 2TET H36 86 4.280 3.597 -0.708 - 2TET H37 87 3.442 3.336 -0.469 - 2TET H38 88 3.419 3.141 -0.349 - 3TET C45 89 4.349 3.676 -0.301 - 3TET O5 90 4.459 3.666 -0.353 - 3TET C46 91 4.341 3.728 -0.165 - 3TET C47 92 4.218 3.745 -0.102 - 3TET C48 93 4.214 3.796 0.027 - 3TET C49 94 4.329 3.831 0.097 - 3TET C50 95 4.333 3.905 0.221 - 3TET C51 96 4.248 3.874 0.332 - 3TET C52 97 4.233 3.966 0.439 - 3TET C53 98 4.325 4.074 0.447 - 3TET O6 99 4.327 4.160 0.552 - 3TET C54 100 4.241 4.145 0.664 - 3TET C55 101 4.412 4.102 0.342 - 3TET C56 102 4.409 4.017 0.229 - 3TET C57 103 4.167 3.751 0.340 - 3TET C58 104 4.219 3.619 0.323 - 3TET C59 105 4.130 3.510 0.328 - 3TET C60 106 3.992 3.526 0.350 - 3TET C61 107 3.934 3.649 0.369 - 3TET C62 108 4.023 3.759 0.365 - 3TET C63 109 3.784 3.667 0.382 - 3TET N3 110 3.718 3.709 0.255 - 3TET C64 111 3.740 3.752 0.495 - 3TET C65 112 4.452 3.802 0.034 - 3TET C66 113 4.458 3.755 -0.097 - 3TET H39 114 4.128 3.706 -0.148 - 3TET H40 115 4.118 3.807 0.077 - 3TET H41 116 4.164 3.943 0.519 - 3TET H42 117 4.135 4.150 0.636 - 3TET H43 118 4.256 4.229 0.732 - 3TET H44 119 4.260 4.052 0.719 - 3TET H45 120 4.475 4.190 0.353 - 3TET H46 121 4.465 4.048 0.142 - 3TET H47 122 4.324 3.604 0.306 - 3TET H48 123 4.174 3.412 0.317 - 3TET H49 124 3.934 3.434 0.362 - 3TET H50 125 3.982 3.859 0.361 - 3TET H51 126 3.745 3.566 0.397 - 3TET H52 127 3.763 3.789 0.211 - 3TET H53 128 3.763 3.698 0.587 - 3TET H54 129 3.633 3.770 0.497 - 3TET H55 130 3.794 3.848 0.490 - 3TET H56 131 4.545 3.829 0.084 - 3TET H57 132 4.557 3.738 -0.139 - 4TET C67 133 3.588 3.689 0.219 - 4TET O7 134 3.511 3.629 0.300 - 4TET C68 135 3.528 3.749 0.095 - 4TET C69 136 3.388 3.744 0.074 - 4TET C70 137 3.325 3.801 -0.037 - 4TET C71 138 3.404 3.879 -0.135 - 4TET C72 139 3.344 3.945 -0.251 - 4TET C73 140 3.367 4.081 -0.289 - 4TET C74 141 3.305 4.132 -0.407 - 4TET C75 142 3.214 4.060 -0.484 - 4TET O8 143 3.155 4.129 -0.589 - 4TET C76 144 3.088 4.048 -0.691 - 4TET C77 145 3.188 3.923 -0.446 - 4TET C78 146 3.257 3.872 -0.327 - 4TET C79 147 3.452 4.178 -0.212 - 4TET C80 148 3.531 4.268 -0.282 - 4TET C81 149 3.622 4.353 -0.220 - 4TET C82 150 3.627 4.352 -0.085 - 4TET C83 151 3.551 4.261 -0.005 - 4TET C84 152 3.464 4.176 -0.070 - 4TET C85 153 3.564 4.264 0.148 - 4TET N4 154 3.622 4.131 0.189 - 4TET C86 155 3.434 4.294 0.219 - 4TET C87 156 3.542 3.886 -0.108 - 4TET C88 157 3.607 3.816 0.001 - 4TET H58 158 3.331 3.687 0.147 - 4TET H59 159 3.219 3.795 -0.056 - 4TET H60 160 3.329 4.234 -0.438 - 4TET H61 161 3.003 3.998 -0.647 - 4TET H62 162 3.156 3.975 -0.738 - 4TET H63 163 3.047 4.111 -0.771 - 4TET H64 164 3.126 3.859 -0.508 - 4TET H65 165 3.227 3.771 -0.302 - 4TET H66 166 3.522 4.279 -0.389 - 4TET H67 167 3.683 4.430 -0.266 - 4TET H68 168 3.685 4.422 -0.027 - 4TET H69 169 3.410 4.109 -0.004 - 4TET H70 170 3.637 4.339 0.178 - 4TET H71 171 3.553 4.063 0.223 - 4TET H72 172 3.393 4.390 0.187 - 4TET H73 173 3.436 4.283 0.327 - 4TET H74 174 3.359 4.221 0.186 - 4TET H75 175 3.605 3.940 -0.179 - 4TET H76 176 3.715 3.801 0.001 - 5CAP C89 177 4.710 2.694 -0.280 - 5CAP O9 178 4.640 2.745 -0.168 - 5CAP H77 179 4.649 2.649 -0.359 - 5CAP H78 180 4.784 2.622 -0.249 - 5CAP H79 181 4.756 2.778 -0.334 - 6CAP C90 182 4.062 4.092 0.155 - 6CAP C91 183 3.974 4.198 0.224 - 6CAP C92 184 4.027 4.337 0.186 - 6CAP C93 185 3.972 4.191 0.376 - 6CAP O10 186 3.841 4.201 0.171 - 6CAP C94 187 3.756 4.104 0.206 - 6CAP O11 188 3.782 3.992 0.239 - 6CAP H80 189 4.033 4.082 0.050 - 6CAP H81 190 4.056 3.994 0.203 - 6CAP H82 191 4.164 4.133 0.161 - 6CAP H83 192 3.963 4.417 0.224 - 6CAP H84 193 4.037 4.353 0.078 - 6CAP H85 194 4.130 4.354 0.217 - 6CAP H86 195 3.946 4.090 0.410 - 6CAP H87 196 4.070 4.222 0.414 - 6CAP H88 197 3.906 4.264 0.423 - 4.31250 4.31250 4.31250 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236000.0 - 197 - 1TET C1 1 3.972 2.408 0.054 - 1TET O1 2 4.038 2.306 0.049 - 1TET C2 3 4.045 2.537 0.080 - 1TET C3 4 4.174 2.533 0.138 - 1TET C4 5 4.237 2.655 0.175 - 1TET C5 6 4.169 2.778 0.151 - 1TET C6 7 4.234 2.907 0.165 - 1TET C7 8 4.175 3.017 0.235 - 1TET C8 9 4.238 3.142 0.245 - 1TET C9 10 4.366 3.161 0.197 - 1TET O2 11 4.424 3.288 0.222 - 1TET C10 12 4.550 3.281 0.290 - 1TET C11 13 4.432 3.048 0.140 - 1TET C12 14 4.365 2.927 0.117 - 1TET C13 15 4.043 3.002 0.303 - 1TET C14 16 4.034 2.923 0.420 - 1TET C15 17 3.914 2.923 0.495 - 1TET C16 18 3.806 3.004 0.450 - 1TET C17 19 3.810 3.085 0.334 - 1TET C18 20 3.928 3.081 0.261 - 1TET C19 21 3.690 3.162 0.295 - 1TET N1 22 3.702 3.242 0.176 - 1TET C20 23 3.660 3.259 0.410 - 1TET C21 24 4.048 2.780 0.089 - 1TET C22 25 3.985 2.660 0.057 - 1TET H1 26 4.233 2.442 0.148 - 1TET H2 27 4.336 2.652 0.221 - 1TET H3 28 4.197 3.222 0.305 - 1TET H4 29 4.556 3.261 0.397 - 1TET H5 30 4.608 3.373 0.275 - 1TET H6 31 4.613 3.202 0.250 - 1TET H7 32 4.534 3.065 0.106 - 1TET H8 33 4.423 2.852 0.063 - 1TET H9 34 4.121 2.870 0.458 - 1TET H10 35 3.903 2.875 0.593 - 1TET H11 36 3.711 3.007 0.505 - 1TET H12 37 3.935 3.141 0.171 - 1TET H13 38 3.602 3.099 0.283 - 1TET H14 39 3.730 3.340 0.182 - 1TET H15 40 3.570 3.317 0.392 - 1TET H16 41 3.739 3.334 0.416 - 1TET H17 42 3.649 3.216 0.511 - 1TET H18 43 3.997 2.871 0.059 - 1TET H19 44 3.888 2.673 0.010 - 2TET C23 45 3.635 3.218 0.049 - 2TET O3 46 3.575 3.112 0.041 - 2TET C24 47 3.633 3.310 -0.063 - 2TET C25 48 3.734 3.408 -0.083 - 2TET C26 49 3.733 3.489 -0.195 - 2TET C27 50 3.627 3.478 -0.292 - 2TET C28 51 3.632 3.564 -0.408 - 2TET C29 52 3.738 3.566 -0.504 - 2TET C30 53 3.717 3.652 -0.618 - 2TET C31 54 3.612 3.735 -0.628 - 2TET O4 55 3.614 3.820 -0.734 - 2TET C32 56 3.496 3.909 -0.741 - 2TET C33 57 3.514 3.745 -0.520 - 2TET C34 58 3.526 3.657 -0.418 - 2TET C35 59 3.861 3.480 -0.504 - 2TET C36 60 3.850 3.343 -0.487 - 2TET C37 61 3.967 3.257 -0.492 - 2TET C38 62 4.088 3.316 -0.519 - 2TET C39 63 4.102 3.462 -0.534 - 2TET C40 64 3.982 3.541 -0.523 - 2TET C41 65 4.240 3.525 -0.560 - 2TET N2 66 4.254 3.638 -0.469 - 2TET C42 67 4.244 3.578 -0.700 - 2TET C43 68 3.525 3.382 -0.273 - 2TET C44 69 3.528 3.301 -0.159 - 2TET H20 70 3.808 3.418 -0.005 - 2TET H21 71 3.811 3.563 -0.210 - 2TET H22 72 3.786 3.659 -0.701 - 2TET H23 73 3.522 3.975 -0.825 - 2TET H24 74 3.482 3.968 -0.650 - 2TET H25 75 3.410 3.848 -0.772 - 2TET H26 76 3.444 3.828 -0.517 - 2TET H27 77 3.457 3.658 -0.335 - 2TET H28 78 3.755 3.293 -0.472 - 2TET H29 79 3.965 3.149 -0.483 - 2TET H30 80 4.176 3.254 -0.532 - 2TET H31 81 3.999 3.646 -0.540 - 2TET H32 82 4.313 3.447 -0.536 - 2TET H33 83 4.174 3.694 -0.438 - 2TET H34 84 4.342 3.625 -0.717 - 2TET H35 85 4.168 3.655 -0.719 - 2TET H36 86 4.224 3.498 -0.771 - 2TET H37 87 3.456 3.364 -0.355 - 2TET H38 88 3.448 3.229 -0.145 - 3TET C45 89 4.372 3.652 -0.401 - 3TET O5 90 4.466 3.585 -0.429 - 3TET C46 91 4.385 3.729 -0.278 - 3TET C47 92 4.275 3.777 -0.207 - 3TET C48 93 4.293 3.854 -0.088 - 3TET C49 94 4.413 3.889 -0.036 - 3TET C50 95 4.422 3.960 0.094 - 3TET C51 96 4.349 3.918 0.215 - 3TET C52 97 4.347 3.999 0.327 - 3TET C53 98 4.419 4.121 0.325 - 3TET O6 99 4.431 4.206 0.434 - 3TET C54 100 4.341 4.199 0.541 - 3TET C55 101 4.496 4.156 0.217 - 3TET C56 102 4.498 4.079 0.102 - 3TET C57 103 4.270 3.788 0.220 - 3TET C58 104 4.326 3.666 0.168 - 3TET C59 105 4.247 3.553 0.182 - 3TET C60 106 4.122 3.558 0.243 - 3TET C61 107 4.062 3.675 0.278 - 3TET C62 108 4.135 3.796 0.264 - 3TET C63 109 3.919 3.683 0.324 - 3TET N3 110 3.824 3.731 0.225 - 3TET C64 111 3.910 3.757 0.454 - 3TET C65 112 4.523 3.849 -0.113 - 3TET C66 113 4.510 3.773 -0.232 - 3TET H39 114 4.176 3.753 -0.245 - 3TET H40 115 4.203 3.881 -0.033 - 3TET H41 116 4.293 3.965 0.416 - 3TET H42 117 4.352 4.106 0.597 - 3TET H43 118 4.239 4.206 0.506 - 3TET H44 119 4.355 4.280 0.613 - 3TET H45 120 4.558 4.244 0.220 - 3TET H46 121 4.556 4.106 0.014 - 3TET H47 122 4.431 3.668 0.140 - 3TET H48 123 4.278 3.463 0.131 - 3TET H49 124 4.066 3.465 0.245 - 3TET H50 125 4.104 3.899 0.280 - 3TET H51 126 3.899 3.578 0.346 - 3TET H52 127 3.825 3.831 0.200 - 3TET H53 128 3.957 3.855 0.446 - 3TET H54 129 3.962 3.711 0.539 - 3TET H55 130 3.807 3.774 0.485 - 3TET H56 131 4.624 3.871 -0.080 - 3TET H57 132 4.599 3.747 -0.288 - 4TET C67 133 3.724 3.659 0.168 - 4TET O7 134 3.704 3.546 0.202 - 4TET C68 135 3.634 3.725 0.067 - 4TET C69 136 3.507 3.667 0.039 - 4TET C70 137 3.420 3.740 -0.041 - 4TET C71 138 3.457 3.849 -0.115 - 4TET C72 139 3.352 3.915 -0.198 - 4TET C73 140 3.351 4.055 -0.221 - 4TET C74 141 3.256 4.111 -0.306 - 4TET C75 142 3.161 4.031 -0.367 - 4TET O8 143 3.070 4.092 -0.450 - 4TET C76 144 3.104 4.053 -0.583 - 4TET C77 145 3.161 3.892 -0.344 - 4TET C78 146 3.256 3.836 -0.260 - 4TET C79 147 3.439 4.153 -0.154 - 4TET C80 148 3.522 4.242 -0.234 - 4TET C81 149 3.625 4.321 -0.180 - 4TET C82 150 3.628 4.329 -0.040 - 4TET C83 151 3.549 4.247 0.044 - 4TET C84 152 3.455 4.155 -0.018 - 4TET C85 153 3.564 4.247 0.194 - 4TET N4 154 3.660 4.142 0.225 - 4TET C86 155 3.441 4.201 0.276 - 4TET C87 156 3.589 3.884 -0.107 - 4TET C88 157 3.681 3.830 -0.017 - 4TET H58 158 3.476 3.573 0.084 - 4TET H59 159 3.320 3.699 -0.053 - 4TET H60 160 3.261 4.219 -0.319 - 4TET H61 161 3.072 3.950 -0.603 - 4TET H62 162 3.211 4.056 -0.609 - 4TET H63 163 3.052 4.118 -0.653 - 4TET H64 164 3.078 3.838 -0.388 - 4TET H65 165 3.265 3.728 -0.249 - 4TET H66 166 3.526 4.232 -0.342 - 4TET H67 167 3.676 4.389 -0.247 - 4TET H68 168 3.689 4.404 0.010 - 4TET H69 169 3.399 4.083 0.041 - 4TET H70 170 3.594 4.348 0.226 - 4TET H71 171 3.624 4.046 0.234 - 4TET H72 172 3.358 4.270 0.260 - 4TET H73 173 3.466 4.204 0.383 - 4TET H74 174 3.411 4.098 0.254 - 4TET H75 175 3.632 3.968 -0.161 - 4TET H76 176 3.779 3.875 -0.010 - 5CAP C89 177 3.774 2.288 0.003 - 5CAP O9 178 3.842 2.415 0.008 - 5CAP H77 179 3.799 2.241 -0.093 - 5CAP H78 180 3.669 2.312 0.018 - 5CAP H79 181 3.802 2.224 0.086 - 6CAP C90 182 3.978 4.428 0.059 - 6CAP C91 183 3.971 4.276 0.103 - 6CAP C92 184 4.076 4.252 0.214 - 6CAP C93 185 3.994 4.186 -0.023 - 6CAP O10 186 3.842 4.268 0.161 - 6CAP C94 187 3.790 4.145 0.190 - 6CAP O11 188 3.849 4.040 0.211 - 6CAP H80 189 3.898 4.436 -0.015 - 6CAP H81 190 4.071 4.457 0.012 - 6CAP H82 191 3.958 4.496 0.143 - 6CAP H83 192 4.056 4.307 0.307 - 6CAP H84 193 4.177 4.273 0.180 - 6CAP H85 194 4.076 4.145 0.241 - 6CAP H86 195 3.905 4.180 -0.088 - 6CAP H87 196 4.079 4.222 -0.080 - 6CAP H88 197 4.010 4.083 0.011 - 4.34433 4.34433 4.34433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240000.0 - 197 - 1TET C1 1 4.281 2.685 -0.169 - 1TET O1 2 4.180 2.657 -0.232 - 1TET C2 3 4.268 2.782 -0.061 - 1TET C3 4 4.374 2.807 0.028 - 1TET C4 5 4.365 2.904 0.132 - 1TET C5 6 4.247 2.981 0.151 - 1TET C6 7 4.234 3.078 0.256 - 1TET C7 8 4.108 3.098 0.327 - 1TET C8 9 4.114 3.184 0.430 - 1TET C9 10 4.225 3.257 0.471 - 1TET O2 11 4.202 3.344 0.573 - 1TET C10 12 4.263 3.467 0.567 - 1TET C11 13 4.344 3.239 0.396 - 1TET C12 14 4.348 3.145 0.298 - 1TET C13 15 3.981 3.031 0.312 - 1TET C14 16 3.972 2.890 0.313 - 1TET C15 17 3.857 2.821 0.296 - 1TET C16 18 3.735 2.895 0.280 - 1TET C17 19 3.742 3.038 0.277 - 1TET C18 20 3.868 3.105 0.283 - 1TET C19 21 3.611 3.114 0.252 - 1TET N1 22 3.620 3.185 0.122 - 1TET C20 23 3.582 3.217 0.363 - 1TET C21 24 4.153 2.964 0.049 - 1TET C22 25 4.159 2.863 -0.051 - 1TET H1 26 4.465 2.747 0.024 - 1TET H2 27 4.444 2.910 0.207 - 1TET H3 28 4.025 3.192 0.493 - 1TET H4 29 4.196 3.540 0.611 - 1TET H5 30 4.276 3.498 0.463 - 1TET H6 31 4.355 3.458 0.626 - 1TET H7 32 4.430 3.299 0.425 - 1TET H8 33 4.440 3.132 0.242 - 1TET H9 34 4.067 2.839 0.328 - 1TET H10 35 3.852 2.714 0.307 - 1TET H11 36 3.639 2.844 0.278 - 1TET H12 37 3.872 3.212 0.272 - 1TET H13 38 3.525 3.049 0.264 - 1TET H14 39 3.669 3.274 0.112 - 1TET H15 40 3.617 3.316 0.335 - 1TET H16 41 3.638 3.191 0.452 - 1TET H17 42 3.475 3.232 0.382 - 1TET H18 43 4.062 3.023 0.056 - 1TET H19 44 4.078 2.854 -0.122 - 2TET C23 45 3.559 3.149 0.005 - 2TET O3 46 3.471 3.063 0.020 - 2TET C24 47 3.567 3.225 -0.120 - 2TET C25 48 3.667 3.315 -0.153 - 2TET C26 49 3.654 3.403 -0.259 - 2TET C27 50 3.548 3.390 -0.357 - 2TET C28 51 3.537 3.482 -0.474 - 2TET C29 52 3.639 3.515 -0.562 - 2TET C30 53 3.614 3.605 -0.670 - 2TET C31 54 3.490 3.655 -0.699 - 2TET O4 55 3.448 3.728 -0.805 - 2TET C32 56 3.502 3.682 -0.931 - 2TET C33 57 3.387 3.615 -0.616 - 2TET C34 58 3.413 3.536 -0.501 - 2TET C35 59 3.780 3.460 -0.558 - 2TET C36 60 3.801 3.317 -0.550 - 2TET C37 61 3.931 3.260 -0.545 - 2TET C38 62 4.042 3.343 -0.554 - 2TET C39 63 4.029 3.482 -0.568 - 2TET C40 64 3.897 3.540 -0.562 - 2TET C41 65 4.144 3.573 -0.590 - 2TET N2 66 4.169 3.639 -0.458 - 2TET C42 67 4.123 3.674 -0.703 - 2TET C43 68 3.451 3.291 -0.326 - 2TET C44 69 3.459 3.211 -0.211 - 2TET H20 70 3.748 3.341 -0.087 - 2TET H21 71 3.733 3.478 -0.265 - 2TET H22 72 3.703 3.631 -0.727 - 2TET H23 73 3.586 3.745 -0.964 - 2TET H24 74 3.432 3.682 -1.016 - 2TET H25 75 3.536 3.579 -0.926 - 2TET H26 76 3.290 3.661 -0.631 - 2TET H27 77 3.334 3.509 -0.430 - 2TET H28 78 3.722 3.244 -0.566 - 2TET H29 79 3.945 3.154 -0.534 - 2TET H30 80 4.140 3.296 -0.551 - 2TET H31 81 3.878 3.646 -0.573 - 2TET H32 82 4.223 3.505 -0.620 - 2TET H33 83 4.094 3.653 -0.389 - 2TET H34 84 4.081 3.621 -0.789 - 2TET H35 85 4.224 3.707 -0.730 - 2TET H36 86 4.061 3.760 -0.677 - 2TET H37 87 3.371 3.274 -0.398 - 2TET H38 88 3.377 3.143 -0.188 - 3TET C45 89 4.289 3.687 -0.416 - 3TET O5 90 4.384 3.665 -0.487 - 3TET C46 91 4.309 3.737 -0.277 - 3TET C47 92 4.432 3.781 -0.231 - 3TET C48 93 4.450 3.841 -0.108 - 3TET C49 94 4.343 3.853 -0.019 - 3TET C50 95 4.351 3.908 0.117 - 3TET C51 96 4.269 3.855 0.226 - 3TET C52 97 4.267 3.923 0.348 - 3TET C53 98 4.340 4.043 0.369 - 3TET O6 99 4.334 4.091 0.500 - 3TET C54 100 4.412 4.204 0.533 - 3TET C55 101 4.412 4.094 0.261 - 3TET C56 102 4.427 4.026 0.143 - 3TET C57 103 4.209 3.721 0.230 - 3TET C58 104 4.273 3.607 0.180 - 3TET C59 105 4.210 3.480 0.179 - 3TET C60 106 4.082 3.467 0.230 - 3TET C61 107 4.014 3.574 0.284 - 3TET C62 108 4.076 3.704 0.281 - 3TET C63 109 3.875 3.560 0.335 - 3TET N3 110 3.789 3.645 0.253 - 3TET C64 111 3.873 3.611 0.482 - 3TET C65 112 4.210 3.824 -0.066 - 3TET C66 113 4.199 3.769 -0.193 - 3TET H39 114 4.517 3.763 -0.297 - 3TET H40 115 4.546 3.881 -0.074 - 3TET H41 116 4.217 3.877 0.433 - 3TET H42 117 4.382 4.235 0.634 - 3TET H43 118 4.394 4.287 0.463 - 3TET H44 119 4.518 4.177 0.539 - 3TET H45 120 4.477 4.179 0.269 - 3TET H46 121 4.482 4.067 0.059 - 3TET H47 122 4.365 3.627 0.127 - 3TET H48 123 4.266 3.398 0.135 - 3TET H49 124 4.031 3.371 0.219 - 3TET H50 125 4.020 3.791 0.315 - 3TET H51 126 3.850 3.454 0.326 - 3TET H52 127 3.796 3.745 0.270 - 3TET H53 128 3.949 3.571 0.550 - 3TET H54 129 3.771 3.609 0.518 - 3TET H55 130 3.900 3.717 0.488 - 3TET H56 131 4.123 3.842 -0.003 - 3TET H57 132 4.100 3.746 -0.234 - 4TET C67 133 3.731 3.601 0.132 - 4TET O7 134 3.713 3.483 0.120 - 4TET C68 135 3.687 3.700 0.030 - 4TET C69 136 3.579 3.668 -0.054 - 4TET C70 137 3.529 3.764 -0.148 - 4TET C71 138 3.588 3.888 -0.159 - 4TET C72 139 3.543 3.976 -0.270 - 4TET C73 140 3.522 4.116 -0.259 - 4TET C74 141 3.488 4.190 -0.377 - 4TET C75 142 3.482 4.129 -0.505 - 4TET O8 143 3.445 4.187 -0.621 - 4TET C76 144 3.473 4.327 -0.637 - 4TET C77 145 3.492 3.991 -0.512 - 4TET C78 146 3.520 3.915 -0.399 - 4TET C79 147 3.537 4.198 -0.130 - 4TET C80 148 3.597 4.323 -0.132 - 4TET C81 149 3.631 4.400 -0.018 - 4TET C82 150 3.597 4.344 0.104 - 4TET C83 151 3.531 4.223 0.116 - 4TET C84 152 3.499 4.149 -0.002 - 4TET C85 153 3.496 4.162 0.248 - 4TET N4 154 3.566 4.042 0.265 - 4TET C86 155 3.341 4.132 0.265 - 4TET C87 156 3.694 3.927 -0.073 - 4TET C88 157 3.740 3.829 0.020 - 4TET H58 158 3.531 3.572 -0.047 - 4TET H59 159 3.444 3.744 -0.212 - 4TET H60 160 3.465 4.296 -0.381 - 4TET H61 161 3.422 4.363 -0.728 - 4TET H62 162 3.581 4.341 -0.637 - 4TET H63 163 3.421 4.386 -0.560 - 4TET H64 164 3.484 3.949 -0.611 - 4TET H65 165 3.541 3.809 -0.415 - 4TET H66 166 3.631 4.348 -0.232 - 4TET H67 167 3.683 4.494 -0.020 - 4TET H68 168 3.618 4.401 0.193 - 4TET H69 169 3.453 4.051 0.001 - 4TET H70 170 3.524 4.236 0.324 - 4TET H71 171 3.519 3.957 0.233 - 4TET H72 172 3.313 4.057 0.190 - 4TET H73 173 3.277 4.219 0.249 - 4TET H74 174 3.321 4.088 0.363 - 4TET H75 175 3.729 4.030 -0.064 - 4TET H76 176 3.818 3.853 0.091 - 5CAP C89 177 4.427 2.559 -0.312 - 5CAP O9 178 4.401 2.640 -0.194 - 5CAP H77 179 4.533 2.536 -0.321 - 5CAP H78 180 4.380 2.608 -0.398 - 5CAP H79 181 4.379 2.461 -0.297 - 6CAP C90 182 3.961 4.048 0.480 - 6CAP C91 183 3.912 4.120 0.354 - 6CAP C92 184 3.966 4.066 0.219 - 6CAP C93 185 3.967 4.256 0.359 - 6CAP O10 186 3.772 4.137 0.353 - 6CAP C94 187 3.691 4.029 0.319 - 6CAP O11 188 3.722 3.914 0.325 - 6CAP H80 189 3.949 3.939 0.483 - 6CAP H81 190 3.911 4.091 0.567 - 6CAP H82 191 4.069 4.068 0.482 - 6CAP H83 192 3.986 3.960 0.230 - 6CAP H84 193 4.053 4.119 0.178 - 6CAP H85 194 3.887 4.078 0.145 - 6CAP H86 195 4.077 4.260 0.361 - 6CAP H87 196 3.945 4.310 0.266 - 6CAP H88 197 3.931 4.306 0.449 - 4.32713 4.32713 4.32713 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248000.0 - 197 - 1TET C1 1 4.109 2.773 0.756 - 1TET O1 2 4.016 2.820 0.815 - 1TET C2 3 4.123 2.799 0.610 - 1TET C3 4 4.195 2.715 0.529 - 1TET C4 5 4.208 2.740 0.394 - 1TET C5 6 4.139 2.849 0.339 - 1TET C6 7 4.165 2.882 0.200 - 1TET C7 8 4.067 2.908 0.101 - 1TET C8 9 4.105 2.934 -0.029 - 1TET C9 10 4.239 2.934 -0.075 - 1TET O2 11 4.286 2.954 -0.202 - 1TET C10 12 4.194 3.012 -0.295 - 1TET C11 13 4.334 2.902 0.021 - 1TET C12 14 4.299 2.882 0.155 - 1TET C13 15 3.924 2.927 0.133 - 1TET C14 16 3.844 2.815 0.157 - 1TET C15 17 3.710 2.835 0.187 - 1TET C16 18 3.656 2.967 0.194 - 1TET C17 19 3.735 3.080 0.153 - 1TET C18 20 3.870 3.058 0.125 - 1TET C19 21 3.676 3.215 0.171 - 1TET N1 22 3.678 3.280 0.041 - 1TET C20 23 3.740 3.295 0.278 - 1TET C21 24 4.060 2.932 0.417 - 1TET C22 25 4.054 2.912 0.554 - 1TET H1 26 4.240 2.623 0.566 - 1TET H2 27 4.266 2.678 0.328 - 1TET H3 28 4.031 2.954 -0.107 - 1TET H4 29 4.136 3.092 -0.248 - 1TET H5 30 4.122 2.938 -0.328 - 1TET H6 31 4.253 3.056 -0.376 - 1TET H7 32 4.438 2.914 -0.005 - 1TET H8 33 4.380 2.858 0.223 - 1TET H9 34 3.889 2.716 0.155 - 1TET H10 35 3.642 2.753 0.207 - 1TET H11 36 3.557 2.985 0.232 - 1TET H12 37 3.933 3.144 0.101 - 1TET H13 38 3.575 3.198 0.211 - 1TET H14 39 3.749 3.350 0.019 - 1TET H15 40 3.740 3.234 0.368 - 1TET H16 41 3.687 3.390 0.291 - 1TET H17 42 3.845 3.322 0.255 - 1TET H18 43 4.007 3.016 0.374 - 1TET H19 44 3.987 2.971 0.615 - 2TET C23 45 3.576 3.271 -0.052 - 2TET O3 46 3.477 3.202 -0.019 - 2TET C24 47 3.588 3.330 -0.181 - 2TET C25 48 3.705 3.396 -0.227 - 2TET C26 49 3.718 3.452 -0.354 - 2TET C27 50 3.616 3.431 -0.449 - 2TET C28 51 3.624 3.487 -0.588 - 2TET C29 52 3.749 3.511 -0.659 - 2TET C30 53 3.744 3.573 -0.778 - 2TET C31 54 3.626 3.620 -0.840 - 2TET O4 55 3.621 3.680 -0.962 - 2TET C32 56 3.741 3.742 -1.020 - 2TET C33 57 3.502 3.587 -0.778 - 2TET C34 58 3.505 3.523 -0.656 - 2TET C35 59 3.883 3.469 -0.612 - 2TET C36 60 3.906 3.335 -0.590 - 2TET C37 61 4.036 3.293 -0.546 - 2TET C38 62 4.141 3.378 -0.539 - 2TET C39 63 4.119 3.515 -0.569 - 2TET C40 64 3.989 3.563 -0.600 - 2TET C41 65 4.239 3.611 -0.588 - 2TET N2 66 4.239 3.723 -0.487 - 2TET C42 67 4.243 3.677 -0.733 - 2TET C43 68 3.504 3.360 -0.410 - 2TET C44 69 3.491 3.311 -0.283 - 2TET H20 70 3.790 3.406 -0.160 - 2TET H21 71 3.807 3.510 -0.377 - 2TET H22 72 3.839 3.601 -0.825 - 2TET H23 73 3.793 3.809 -0.950 - 2TET H24 74 3.715 3.792 -1.114 - 2TET H25 75 3.812 3.663 -1.046 - 2TET H26 76 3.404 3.615 -0.815 - 2TET H27 77 3.411 3.505 -0.605 - 2TET H28 78 3.828 3.261 -0.599 - 2TET H29 79 4.043 3.185 -0.535 - 2TET H30 80 4.243 3.345 -0.525 - 2TET H31 81 3.973 3.668 -0.624 - 2TET H32 82 4.327 3.546 -0.581 - 2TET H33 83 4.150 3.740 -0.439 - 2TET H34 84 4.336 3.729 -0.757 - 2TET H35 85 4.157 3.745 -0.734 - 2TET H36 86 4.231 3.598 -0.808 - 2TET H37 87 3.427 3.334 -0.482 - 2TET H38 88 3.409 3.248 -0.249 - 3TET C45 89 4.352 3.784 -0.437 - 3TET O5 90 4.461 3.772 -0.494 - 3TET C46 91 4.343 3.859 -0.313 - 3TET C47 92 4.220 3.889 -0.256 - 3TET C48 93 4.212 3.956 -0.133 - 3TET C49 94 4.329 4.012 -0.077 - 3TET C50 95 4.335 4.083 0.055 - 3TET C51 96 4.315 4.012 0.174 - 3TET C52 97 4.316 4.075 0.298 - 3TET C53 98 4.336 4.216 0.309 - 3TET O6 99 4.341 4.291 0.426 - 3TET C54 100 4.373 4.219 0.543 - 3TET C55 101 4.365 4.286 0.189 - 3TET C56 102 4.362 4.222 0.061 - 3TET C57 103 4.286 3.868 0.167 - 3TET C58 104 4.393 3.770 0.156 - 3TET C59 105 4.365 3.636 0.168 - 3TET C60 106 4.234 3.591 0.199 - 3TET C61 107 4.134 3.689 0.218 - 3TET C62 108 4.159 3.822 0.193 - 3TET C63 109 4.001 3.646 0.269 - 3TET N3 110 3.889 3.703 0.198 - 3TET C64 111 3.980 3.679 0.415 - 3TET C65 112 4.454 3.982 -0.137 - 3TET C66 113 4.458 3.909 -0.250 - 3TET H39 114 4.125 3.863 -0.303 - 3TET H40 115 4.117 3.964 -0.081 - 3TET H41 116 4.285 4.013 0.382 - 3TET H42 117 4.284 4.162 0.571 - 3TET H43 118 4.395 4.291 0.623 - 3TET H44 119 4.460 4.153 0.529 - 3TET H45 120 4.372 4.394 0.188 - 3TET H46 121 4.391 4.275 -0.029 - 3TET H47 122 4.496 3.798 0.139 - 3TET H48 123 4.445 3.562 0.170 - 3TET H49 124 4.223 3.485 0.217 - 3TET H50 125 4.082 3.898 0.207 - 3TET H51 126 3.994 3.536 0.269 - 3TET H52 127 3.866 3.799 0.225 - 3TET H53 128 4.073 3.643 0.459 - 3TET H54 129 3.896 3.617 0.448 - 3TET H55 130 3.970 3.783 0.445 - 3TET H56 131 4.548 4.008 -0.089 - 3TET H57 132 4.558 3.891 -0.287 - 4TET C67 133 3.807 3.642 0.108 - 4TET O7 134 3.830 3.527 0.074 - 4TET C68 135 3.711 3.712 0.022 - 4TET C69 136 3.755 3.827 -0.045 - 4TET C70 137 3.674 3.892 -0.141 - 4TET C71 138 3.542 3.848 -0.157 - 4TET C72 139 3.453 3.914 -0.261 - 4TET C73 140 3.424 4.052 -0.268 - 4TET C74 141 3.358 4.092 -0.380 - 4TET C75 142 3.306 4.011 -0.478 - 4TET O8 143 3.247 4.068 -0.590 - 4TET C76 144 3.191 3.993 -0.702 - 4TET C77 145 3.344 3.878 -0.470 - 4TET C78 146 3.417 3.831 -0.360 - 4TET C79 147 3.472 4.151 -0.166 - 4TET C80 148 3.543 4.269 -0.204 - 4TET C81 149 3.595 4.358 -0.110 - 4TET C82 150 3.583 4.325 0.029 - 4TET C83 151 3.528 4.203 0.071 - 4TET C84 152 3.470 4.124 -0.031 - 4TET C85 153 3.523 4.159 0.217 - 4TET N4 154 3.613 4.043 0.229 - 4TET C86 155 3.381 4.118 0.265 - 4TET C87 156 3.497 3.735 -0.089 - 4TET C88 157 3.584 3.660 -0.007 - 4TET H58 158 3.859 3.855 -0.037 - 4TET H59 159 3.712 3.978 -0.196 - 4TET H60 160 3.339 4.199 -0.386 - 4TET H61 161 3.129 3.908 -0.676 - 4TET H62 162 3.277 3.958 -0.760 - 4TET H63 163 3.133 4.057 -0.771 - 4TET H64 164 3.324 3.814 -0.555 - 4TET H65 165 3.455 3.729 -0.357 - 4TET H66 166 3.561 4.282 -0.310 - 4TET H67 167 3.651 4.447 -0.141 - 4TET H68 168 3.621 4.388 0.108 - 4TET H69 169 3.428 4.028 -0.007 - 4TET H70 170 3.558 4.241 0.281 - 4TET H71 171 3.618 3.964 0.165 - 4TET H72 172 3.348 4.034 0.205 - 4TET H73 173 3.314 4.200 0.239 - 4TET H74 174 3.386 4.105 0.374 - 4TET H75 175 3.398 3.699 -0.116 - 4TET H76 176 3.545 3.569 0.037 - 5CAP C89 177 4.219 2.713 0.959 - 5CAP O9 178 4.221 2.721 0.815 - 5CAP H77 179 4.119 2.702 1.003 - 5CAP H78 180 4.265 2.798 1.009 - 5CAP H79 181 4.271 2.617 0.975 - 6CAP C90 182 3.789 4.022 0.590 - 6CAP C91 183 3.842 4.127 0.496 - 6CAP C92 184 3.990 4.091 0.461 - 6CAP C93 185 3.841 4.263 0.555 - 6CAP O10 186 3.766 4.141 0.378 - 6CAP C94 187 3.719 4.037 0.308 - 6CAP O11 188 3.769 3.928 0.308 - 6CAP H80 189 3.680 4.024 0.580 - 6CAP H81 190 3.812 4.042 0.695 - 6CAP H82 191 3.831 3.924 0.566 - 6CAP H83 192 3.998 3.998 0.404 - 6CAP H84 193 4.049 4.086 0.553 - 6CAP H85 194 4.024 4.162 0.386 - 6CAP H86 195 3.736 4.296 0.554 - 6CAP H87 196 3.886 4.254 0.654 - 6CAP H88 197 3.902 4.332 0.497 - 4.32455 4.32455 4.32455 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250000.0 - 197 - 1TET C1 1 3.815 3.040 0.669 - 1TET O1 2 3.830 3.128 0.758 - 1TET C2 3 3.910 3.059 0.554 - 1TET C3 4 3.943 2.954 0.462 - 1TET C4 5 4.046 2.969 0.368 - 1TET C5 6 4.120 3.087 0.353 - 1TET C6 7 4.229 3.102 0.256 - 1TET C7 8 4.212 3.055 0.126 - 1TET C8 9 4.322 3.051 0.039 - 1TET C9 10 4.448 3.098 0.078 - 1TET O2 11 4.551 3.090 -0.013 - 1TET C10 12 4.668 3.027 0.041 - 1TET C11 13 4.460 3.155 0.205 - 1TET C12 14 4.351 3.153 0.294 - 1TET C13 15 4.077 3.018 0.069 - 1TET C14 16 4.067 2.905 -0.024 - 1TET C15 17 3.949 2.861 -0.070 - 1TET C16 18 3.833 2.923 -0.028 - 1TET C17 19 3.838 3.040 0.050 - 1TET C18 20 3.964 3.087 0.096 - 1TET C19 21 3.706 3.117 0.081 - 1TET N1 22 3.685 3.208 -0.023 - 1TET C20 23 3.719 3.179 0.220 - 1TET C21 24 4.081 3.196 0.436 - 1TET C22 25 3.980 3.182 0.539 - 1TET H1 26 3.898 2.856 0.475 - 1TET H2 27 4.060 2.877 0.313 - 1TET H3 28 4.302 3.020 -0.063 - 1TET H4 29 4.741 2.995 -0.034 - 1TET H5 30 4.640 2.937 0.095 - 1TET H6 31 4.724 3.092 0.109 - 1TET H7 32 4.555 3.200 0.233 - 1TET H8 33 4.361 3.195 0.394 - 1TET H9 34 4.156 2.858 -0.062 - 1TET H10 35 3.941 2.775 -0.136 - 1TET H11 36 3.738 2.881 -0.062 - 1TET H12 37 3.968 3.178 0.154 - 1TET H13 38 3.625 3.043 0.085 - 1TET H14 39 3.740 3.294 -0.015 - 1TET H15 40 3.788 3.262 0.233 - 1TET H16 41 3.745 3.105 0.298 - 1TET H17 42 3.620 3.217 0.245 - 1TET H18 43 4.141 3.287 0.434 - 1TET H19 44 3.965 3.266 0.605 - 2TET C23 45 3.598 3.192 -0.131 - 2TET O3 46 3.533 3.089 -0.145 - 2TET C24 47 3.595 3.291 -0.239 - 2TET C25 48 3.700 3.382 -0.260 - 2TET C26 49 3.695 3.472 -0.361 - 2TET C27 50 3.585 3.468 -0.457 - 2TET C28 51 3.581 3.556 -0.581 - 2TET C29 52 3.691 3.565 -0.674 - 2TET C30 53 3.675 3.646 -0.784 - 2TET C31 54 3.555 3.720 -0.811 - 2TET O4 55 3.543 3.820 -0.915 - 2TET C32 56 3.606 3.775 -1.037 - 2TET C33 57 3.448 3.701 -0.727 - 2TET C34 58 3.458 3.617 -0.616 - 2TET C35 59 3.820 3.489 -0.664 - 2TET C36 60 3.820 3.358 -0.618 - 2TET C37 61 3.940 3.291 -0.610 - 2TET C38 62 4.061 3.355 -0.626 - 2TET C39 63 4.061 3.494 -0.663 - 2TET C40 64 3.939 3.559 -0.680 - 2TET C41 65 4.192 3.569 -0.690 - 2TET N2 66 4.227 3.643 -0.575 - 2TET C42 67 4.186 3.661 -0.817 - 2TET C43 68 3.484 3.374 -0.436 - 2TET C44 69 3.479 3.289 -0.329 - 2TET H20 70 3.784 3.394 -0.192 - 2TET H21 71 3.773 3.547 -0.364 - 2TET H22 72 3.764 3.666 -0.842 - 2TET H23 73 3.713 3.801 -1.031 - 2TET H24 74 3.562 3.822 -1.125 - 2TET H25 75 3.602 3.666 -1.046 - 2TET H26 76 3.359 3.760 -0.748 - 2TET H27 77 3.379 3.596 -0.545 - 2TET H28 78 3.724 3.308 -0.610 - 2TET H29 79 3.934 3.184 -0.591 - 2TET H30 80 4.150 3.296 -0.616 - 2TET H31 81 3.940 3.666 -0.699 - 2TET H32 82 4.276 3.500 -0.708 - 2TET H33 83 4.148 3.647 -0.511 - 2TET H34 84 4.129 3.610 -0.896 - 2TET H35 85 4.285 3.679 -0.859 - 2TET H36 86 4.140 3.759 -0.796 - 2TET H37 87 3.402 3.360 -0.505 - 2TET H38 88 3.402 3.212 -0.324 - 3TET C45 89 4.348 3.700 -0.527 - 3TET O5 90 4.441 3.696 -0.609 - 3TET C46 91 4.355 3.761 -0.390 - 3TET C47 92 4.250 3.742 -0.293 - 3TET C48 93 4.256 3.797 -0.167 - 3TET C49 94 4.371 3.876 -0.125 - 3TET C50 95 4.379 3.945 0.008 - 3TET C51 96 4.341 3.879 0.127 - 3TET C52 97 4.340 3.955 0.247 - 3TET C53 98 4.383 4.087 0.253 - 3TET O6 99 4.386 4.162 0.365 - 3TET C54 100 4.320 4.122 0.482 - 3TET C55 101 4.419 4.152 0.134 - 3TET C56 102 4.416 4.080 0.011 - 3TET C57 103 4.293 3.745 0.139 - 3TET C58 104 4.369 3.639 0.085 - 3TET C59 105 4.331 3.506 0.090 - 3TET C60 106 4.214 3.474 0.153 - 3TET C61 107 4.134 3.569 0.215 - 3TET C62 108 4.177 3.707 0.202 - 3TET C63 109 4.007 3.533 0.281 - 3TET N3 110 3.903 3.602 0.205 - 3TET C64 111 3.993 3.578 0.427 - 3TET C65 112 4.477 3.890 -0.220 - 3TET C66 113 4.471 3.834 -0.349 - 3TET H39 114 4.156 3.694 -0.316 - 3TET H40 115 4.168 3.781 -0.104 - 3TET H41 116 4.307 3.898 0.333 - 3TET H42 117 4.383 4.057 0.544 - 3TET H43 118 4.231 4.061 0.465 - 3TET H44 119 4.293 4.209 0.543 - 3TET H45 120 4.440 4.258 0.132 - 3TET H46 121 4.433 4.125 -0.087 - 3TET H47 122 4.457 3.674 0.030 - 3TET H48 123 4.394 3.426 0.054 - 3TET H49 124 4.188 3.371 0.181 - 3TET H50 125 4.113 3.781 0.249 - 3TET H51 126 3.993 3.425 0.289 - 3TET H52 127 3.882 3.700 0.225 - 3TET H53 128 4.070 3.535 0.491 - 3TET H54 129 3.895 3.552 0.465 - 3TET H55 130 4.001 3.687 0.431 - 3TET H56 131 4.561 3.956 -0.199 - 3TET H57 132 4.541 3.868 -0.424 - 4TET C67 133 3.827 3.555 0.104 - 4TET O7 134 3.833 3.439 0.061 - 4TET C68 135 3.736 3.648 0.041 - 4TET C69 136 3.777 3.779 0.020 - 4TET C70 137 3.707 3.868 -0.056 - 4TET C71 138 3.585 3.835 -0.115 - 4TET C72 139 3.500 3.918 -0.203 - 4TET C73 140 3.473 4.058 -0.168 - 4TET C74 141 3.398 4.139 -0.257 - 4TET C75 142 3.341 4.082 -0.373 - 4TET O8 143 3.264 4.160 -0.456 - 4TET C76 144 3.299 4.298 -0.477 - 4TET C77 145 3.365 3.943 -0.403 - 4TET C78 146 3.443 3.862 -0.320 - 4TET C79 147 3.517 4.117 -0.040 - 4TET C80 148 3.586 4.236 -0.028 - 4TET C81 149 3.624 4.283 0.098 - 4TET C82 150 3.597 4.209 0.214 - 4TET C83 151 3.523 4.088 0.207 - 4TET C84 152 3.483 4.046 0.079 - 4TET C85 153 3.492 4.015 0.336 - 4TET N4 154 3.586 3.900 0.342 - 4TET C86 155 3.346 3.977 0.345 - 4TET C87 156 3.546 3.702 -0.099 - 4TET C88 157 3.617 3.612 -0.019 - 4TET H58 158 3.873 3.807 0.063 - 4TET H59 159 3.756 3.965 -0.069 - 4TET H60 160 3.395 4.245 -0.233 - 4TET H61 161 3.408 4.304 -0.479 - 4TET H62 162 3.258 4.361 -0.398 - 4TET H63 163 3.258 4.331 -0.574 - 4TET H64 164 3.310 3.901 -0.486 - 4TET H65 165 3.468 3.758 -0.336 - 4TET H66 166 3.607 4.298 -0.115 - 4TET H67 167 3.669 4.381 0.114 - 4TET H68 168 3.634 4.239 0.311 - 4TET H69 169 3.435 3.950 0.072 - 4TET H70 170 3.517 4.084 0.417 - 4TET H71 171 3.592 3.839 0.260 - 4TET H72 172 3.286 4.067 0.335 - 4TET H73 173 3.316 3.929 0.438 - 4TET H74 174 3.311 3.911 0.265 - 4TET H75 175 3.447 3.671 -0.132 - 4TET H76 176 3.588 3.509 -0.010 - 5CAP C89 177 3.596 2.988 0.734 - 5CAP O9 178 3.712 2.945 0.666 - 5CAP H77 179 3.628 3.019 0.835 - 5CAP H78 180 3.522 2.908 0.734 - 5CAP H79 181 3.548 3.078 0.694 - 6CAP C90 182 3.945 3.975 0.595 - 6CAP C91 183 3.867 4.070 0.498 - 6CAP C92 184 3.947 4.103 0.372 - 6CAP C93 185 3.826 4.199 0.579 - 6CAP O10 186 3.739 4.018 0.474 - 6CAP C94 187 3.716 3.919 0.389 - 6CAP O11 188 3.801 3.845 0.346 - 6CAP H80 189 3.974 3.878 0.553 - 6CAP H81 190 3.887 3.956 0.686 - 6CAP H82 191 4.040 4.024 0.617 - 6CAP H83 192 4.040 4.153 0.398 - 6CAP H84 193 3.883 4.161 0.305 - 6CAP H85 194 3.976 4.010 0.322 - 6CAP H86 195 3.901 4.277 0.593 - 6CAP H87 196 3.748 4.248 0.520 - 6CAP H88 197 3.783 4.176 0.678 - 4.34720 4.34720 4.34720 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256000.0 - 197 - 1TET C1 1 4.406 3.003 0.625 - 1TET O1 2 4.339 3.095 0.682 - 1TET C2 3 4.336 2.904 0.534 - 1TET C3 4 4.409 2.805 0.462 - 1TET C4 5 4.344 2.722 0.378 - 1TET C5 6 4.204 2.733 0.356 - 1TET C6 7 4.142 2.657 0.251 - 1TET C7 8 4.063 2.721 0.148 - 1TET C8 9 3.992 2.637 0.047 - 1TET C9 10 4.008 2.503 0.054 - 1TET O2 11 3.921 2.437 -0.032 - 1TET C10 12 3.868 2.311 0.015 - 1TET C11 13 4.095 2.439 0.146 - 1TET C12 14 4.159 2.518 0.238 - 1TET C13 15 4.049 2.868 0.136 - 1TET C14 16 4.160 2.949 0.137 - 1TET C15 17 4.143 3.083 0.135 - 1TET C16 18 4.021 3.138 0.116 - 1TET C17 19 3.904 3.059 0.110 - 1TET C18 20 3.919 2.920 0.124 - 1TET C19 21 3.764 3.117 0.113 - 1TET N1 22 3.745 3.199 0.000 - 1TET C20 23 3.736 3.192 0.245 - 1TET C21 24 4.133 2.825 0.439 - 1TET C22 25 4.200 2.914 0.522 - 1TET H1 26 4.517 2.801 0.473 - 1TET H2 27 4.398 2.646 0.320 - 1TET H3 28 3.929 2.688 -0.025 - 1TET H4 29 3.792 2.292 -0.060 - 1TET H5 30 3.815 2.320 0.111 - 1TET H6 31 3.941 2.230 0.012 - 1TET H7 32 4.096 2.330 0.147 - 1TET H8 33 4.214 2.472 0.320 - 1TET H9 34 4.262 2.912 0.133 - 1TET H10 35 4.234 3.140 0.144 - 1TET H11 36 4.015 3.246 0.110 - 1TET H12 37 3.839 2.847 0.124 - 1TET H13 38 3.695 3.031 0.109 - 1TET H14 39 3.820 3.268 -0.013 - 1TET H15 40 3.646 3.253 0.231 - 1TET H16 41 3.815 3.260 0.277 - 1TET H17 42 3.717 3.130 0.333 - 1TET H18 43 4.025 2.832 0.429 - 1TET H19 44 4.137 2.992 0.565 - 2TET C23 45 3.653 3.180 -0.097 - 2TET O3 46 3.572 3.088 -0.090 - 2TET C24 47 3.659 3.262 -0.224 - 2TET C25 48 3.748 3.371 -0.248 - 2TET C26 49 3.737 3.442 -0.374 - 2TET C27 50 3.640 3.413 -0.474 - 2TET C28 51 3.623 3.497 -0.593 - 2TET C29 52 3.734 3.555 -0.655 - 2TET C30 53 3.706 3.639 -0.775 - 2TET C31 54 3.577 3.665 -0.817 - 2TET O4 55 3.579 3.749 -0.922 - 2TET C32 56 3.461 3.821 -0.951 - 2TET C33 57 3.463 3.605 -0.753 - 2TET C34 58 3.492 3.524 -0.642 - 2TET C35 59 3.882 3.532 -0.630 - 2TET C36 60 3.939 3.404 -0.608 - 2TET C37 61 4.084 3.384 -0.599 - 2TET C38 62 4.170 3.499 -0.614 - 2TET C39 63 4.116 3.630 -0.621 - 2TET C40 64 3.973 3.639 -0.623 - 2TET C41 65 4.206 3.752 -0.620 - 2TET N2 66 4.206 3.822 -0.491 - 2TET C42 67 4.172 3.849 -0.733 - 2TET C43 68 3.558 3.305 -0.449 - 2TET C44 69 3.570 3.234 -0.327 - 2TET H20 70 3.822 3.404 -0.176 - 2TET H21 71 3.801 3.528 -0.389 - 2TET H22 72 3.790 3.680 -0.831 - 2TET H23 73 3.389 3.757 -1.003 - 2TET H24 74 3.493 3.908 -1.009 - 2TET H25 75 3.413 3.864 -0.863 - 2TET H26 76 3.363 3.614 -0.793 - 2TET H27 77 3.413 3.471 -0.590 - 2TET H28 78 3.876 3.316 -0.604 - 2TET H29 79 4.113 3.280 -0.591 - 2TET H30 80 4.278 3.493 -0.613 - 2TET H31 81 3.943 3.744 -0.628 - 2TET H32 82 4.308 3.723 -0.645 - 2TET H33 83 4.117 3.811 -0.442 - 2TET H34 84 4.169 3.792 -0.827 - 2TET H35 85 4.249 3.926 -0.744 - 2TET H36 86 4.075 3.897 -0.713 - 2TET H37 87 3.479 3.281 -0.518 - 2TET H38 88 3.506 3.147 -0.316 - 3TET C45 89 4.314 3.877 -0.432 - 3TET O5 90 4.409 3.899 -0.506 - 3TET C46 91 4.305 3.925 -0.285 - 3TET C47 92 4.418 3.975 -0.226 - 3TET C48 93 4.419 4.012 -0.093 - 3TET C49 94 4.301 3.999 -0.017 - 3TET C50 95 4.293 4.055 0.117 - 3TET C51 96 4.248 3.989 0.231 - 3TET C52 97 4.221 4.058 0.346 - 3TET C53 98 4.248 4.195 0.360 - 3TET O6 99 4.225 4.264 0.472 - 3TET C54 100 4.174 4.398 0.465 - 3TET C55 101 4.318 4.258 0.254 - 3TET C56 102 4.335 4.192 0.136 - 3TET C57 103 4.228 3.843 0.224 - 3TET C58 104 4.327 3.752 0.186 - 3TET C59 105 4.300 3.612 0.200 - 3TET C60 106 4.174 3.562 0.236 - 3TET C61 107 4.075 3.658 0.254 - 3TET C62 108 4.099 3.796 0.259 - 3TET C63 109 3.940 3.609 0.299 - 3TET N3 110 3.845 3.683 0.216 - 3TET C64 111 3.899 3.637 0.442 - 3TET C65 112 4.185 3.946 -0.071 - 3TET C66 113 4.190 3.906 -0.204 - 3TET H39 114 4.513 3.981 -0.279 - 3TET H40 115 4.510 4.054 -0.051 - 3TET H41 116 4.175 4.009 0.432 - 3TET H42 117 4.092 4.411 0.395 - 3TET H43 118 4.254 4.469 0.438 - 3TET H44 119 4.145 4.435 0.563 - 3TET H45 120 4.360 4.356 0.272 - 3TET H46 121 4.371 4.239 0.046 - 3TET H47 122 4.426 3.784 0.156 - 3TET H48 123 4.376 3.534 0.191 - 3TET H49 124 4.150 3.457 0.248 - 3TET H50 125 4.018 3.859 0.295 - 3TET H51 126 3.927 3.501 0.284 - 3TET H52 127 3.845 3.784 0.220 - 3TET H53 128 3.921 3.553 0.507 - 3TET H54 129 3.790 3.653 0.452 - 3TET H55 130 3.953 3.726 0.479 - 3TET H56 131 4.093 3.934 -0.016 - 3TET H57 132 4.093 3.874 -0.241 - 4TET C67 133 3.784 3.627 0.106 - 4TET O7 134 3.791 3.507 0.082 - 4TET C68 135 3.718 3.706 0.003 - 4TET C69 136 3.607 3.660 -0.070 - 4TET C70 137 3.546 3.734 -0.165 - 4TET C71 138 3.594 3.857 -0.199 - 4TET C72 139 3.545 3.925 -0.315 - 4TET C73 140 3.491 4.058 -0.310 - 4TET C74 141 3.441 4.116 -0.431 - 4TET C75 142 3.455 4.049 -0.553 - 4TET O8 143 3.419 4.094 -0.679 - 4TET C76 144 3.373 4.228 -0.692 - 4TET C77 145 3.511 3.920 -0.553 - 4TET C78 146 3.538 3.857 -0.435 - 4TET C79 147 3.508 4.152 -0.191 - 4TET C80 148 3.554 4.285 -0.207 - 4TET C81 149 3.561 4.365 -0.100 - 4TET C82 150 3.528 4.323 0.027 - 4TET C83 151 3.487 4.193 0.051 - 4TET C84 152 3.475 4.108 -0.063 - 4TET C85 153 3.471 4.139 0.193 - 4TET N4 154 3.565 4.031 0.215 - 4TET C86 155 3.327 4.098 0.220 - 4TET C87 156 3.707 3.912 -0.131 - 4TET C88 157 3.766 3.837 -0.030 - 4TET H58 158 3.581 3.558 -0.047 - 4TET H59 159 3.466 3.681 -0.214 - 4TET H60 160 3.401 4.217 -0.423 - 4TET H61 161 3.366 4.252 -0.798 - 4TET H62 162 3.440 4.303 -0.649 - 4TET H63 163 3.275 4.248 -0.649 - 4TET H64 164 3.534 3.864 -0.643 - 4TET H65 165 3.569 3.752 -0.437 - 4TET H66 166 3.588 4.319 -0.305 - 4TET H67 167 3.604 4.464 -0.114 - 4TET H68 168 3.539 4.392 0.109 - 4TET H69 169 3.446 4.005 -0.049 - 4TET H70 170 3.501 4.226 0.253 - 4TET H71 171 3.600 3.983 0.132 - 4TET H72 172 3.319 4.060 0.323 - 4TET H73 173 3.309 4.015 0.152 - 4TET H74 174 3.261 4.182 0.199 - 4TET H75 175 3.746 4.008 -0.162 - 4TET H76 176 3.846 3.882 0.026 - 5CAP C89 177 4.604 3.077 0.746 - 5CAP O9 178 4.544 2.985 0.649 - 5CAP H77 179 4.708 3.049 0.755 - 5CAP H78 180 4.553 3.069 0.843 - 5CAP H79 181 4.588 3.174 0.700 - 6CAP C90 182 3.741 4.011 0.603 - 6CAP C91 183 3.750 4.142 0.514 - 6CAP C92 184 3.895 4.169 0.473 - 6CAP C93 185 3.717 4.260 0.602 - 6CAP O10 186 3.659 4.138 0.408 - 6CAP C94 187 3.658 4.040 0.311 - 6CAP O11 188 3.741 3.943 0.300 - 6CAP H80 189 3.792 3.925 0.558 - 6CAP H81 190 3.636 3.983 0.622 - 6CAP H82 191 3.793 4.024 0.698 - 6CAP H83 192 3.934 4.078 0.430 - 6CAP H84 193 3.948 4.202 0.564 - 6CAP H85 194 3.897 4.254 0.404 - 6CAP H86 195 3.745 4.238 0.705 - 6CAP H87 196 3.755 4.354 0.561 - 6CAP H88 197 3.608 4.268 0.610 - 4.33738 4.33738 4.33738 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260000.0 - 197 - 1TET C1 1 4.460 2.946 0.651 - 1TET O1 2 4.583 2.942 0.633 - 1TET C2 3 4.377 2.870 0.559 - 1TET C3 4 4.431 2.763 0.476 - 1TET C4 5 4.352 2.688 0.388 - 1TET C5 6 4.219 2.723 0.369 - 1TET C6 7 4.130 2.650 0.272 - 1TET C7 8 4.037 2.715 0.185 - 1TET C8 9 3.948 2.633 0.112 - 1TET C9 10 3.952 2.495 0.117 - 1TET O2 11 3.869 2.420 0.033 - 1TET C10 12 3.844 2.284 0.063 - 1TET C11 13 4.053 2.434 0.194 - 1TET C12 14 4.141 2.508 0.268 - 1TET C13 15 4.025 2.861 0.163 - 1TET C14 16 4.148 2.933 0.150 - 1TET C15 17 4.145 3.072 0.122 - 1TET C16 18 4.030 3.142 0.120 - 1TET C17 19 3.911 3.075 0.134 - 1TET C18 20 3.902 2.932 0.155 - 1TET C19 21 3.781 3.143 0.129 - 1TET N1 22 3.775 3.226 0.008 - 1TET C20 23 3.778 3.228 0.255 - 1TET C21 24 4.167 2.824 0.448 - 1TET C22 25 4.239 2.894 0.541 - 1TET H1 26 4.537 2.741 0.484 - 1TET H2 27 4.399 2.609 0.329 - 1TET H3 28 3.875 2.677 0.046 - 1TET H4 29 3.807 2.292 0.166 - 1TET H5 30 3.939 2.230 0.055 - 1TET H6 31 3.775 2.245 -0.012 - 1TET H7 32 4.069 2.326 0.192 - 1TET H8 33 4.220 2.453 0.315 - 1TET H9 34 4.240 2.877 0.147 - 1TET H10 35 4.239 3.126 0.111 - 1TET H11 36 4.027 3.249 0.111 - 1TET H12 37 3.812 2.873 0.170 - 1TET H13 38 3.700 3.071 0.141 - 1TET H14 39 3.803 3.324 0.009 - 1TET H15 40 3.841 3.317 0.249 - 1TET H16 41 3.798 3.173 0.347 - 1TET H17 42 3.676 3.265 0.270 - 1TET H18 43 4.061 2.844 0.435 - 1TET H19 44 4.194 2.976 0.596 - 2TET C23 45 3.709 3.186 -0.108 - 2TET O3 46 3.659 3.072 -0.104 - 2TET C24 47 3.699 3.271 -0.225 - 2TET C25 48 3.787 3.379 -0.245 - 2TET C26 49 3.775 3.471 -0.353 - 2TET C27 50 3.659 3.459 -0.435 - 2TET C28 51 3.636 3.558 -0.544 - 2TET C29 52 3.738 3.598 -0.633 - 2TET C30 53 3.706 3.682 -0.740 - 2TET C31 54 3.576 3.731 -0.753 - 2TET O4 55 3.545 3.816 -0.857 - 2TET C32 56 3.409 3.812 -0.910 - 2TET C33 57 3.476 3.685 -0.661 - 2TET C34 58 3.508 3.596 -0.559 - 2TET C35 59 3.874 3.550 -0.630 - 2TET C36 60 3.908 3.412 -0.624 - 2TET C37 61 4.037 3.371 -0.604 - 2TET C38 62 4.136 3.465 -0.601 - 2TET C39 63 4.116 3.606 -0.622 - 2TET C40 64 3.979 3.645 -0.627 - 2TET C41 65 4.231 3.701 -0.628 - 2TET N2 66 4.207 3.800 -0.522 - 2TET C42 67 4.245 3.760 -0.765 - 2TET C43 68 3.570 3.349 -0.411 - 2TET C44 69 3.590 3.257 -0.308 - 2TET H20 70 3.878 3.388 -0.186 - 2TET H21 71 3.849 3.549 -0.364 - 2TET H22 72 3.784 3.710 -0.809 - 2TET H23 73 3.407 3.822 -1.019 - 2TET H24 74 3.349 3.891 -0.865 - 2TET H25 75 3.349 3.723 -0.887 - 2TET H26 76 3.372 3.716 -0.667 - 2TET H27 77 3.425 3.581 -0.489 - 2TET H28 78 3.829 3.338 -0.630 - 2TET H29 79 4.062 3.265 -0.605 - 2TET H30 80 4.236 3.428 -0.584 - 2TET H31 81 3.949 3.749 -0.641 - 2TET H32 82 4.325 3.651 -0.606 - 2TET H33 83 4.128 3.778 -0.460 - 2TET H34 84 4.297 3.692 -0.833 - 2TET H35 85 4.299 3.854 -0.756 - 2TET H36 86 4.144 3.776 -0.806 - 2TET H37 87 3.481 3.330 -0.470 - 2TET H38 88 3.523 3.174 -0.285 - 3TET C45 89 4.303 3.884 -0.472 - 3TET O5 90 4.402 3.914 -0.538 - 3TET C46 91 4.288 3.941 -0.340 - 3TET C47 92 4.166 3.935 -0.267 - 3TET C48 93 4.151 3.997 -0.138 - 3TET C49 94 4.260 4.064 -0.077 - 3TET C50 95 4.250 4.119 0.059 - 3TET C51 96 4.224 4.034 0.165 - 3TET C52 97 4.217 4.100 0.293 - 3TET C53 98 4.227 4.243 0.307 - 3TET O6 99 4.206 4.309 0.426 - 3TET C54 100 4.295 4.261 0.526 - 3TET C55 101 4.246 4.319 0.194 - 3TET C56 102 4.265 4.259 0.075 - 3TET C57 103 4.214 3.889 0.153 - 3TET C58 104 4.315 3.813 0.087 - 3TET C59 105 4.302 3.673 0.078 - 3TET C60 106 4.192 3.605 0.134 - 3TET C61 107 4.097 3.684 0.203 - 3TET C62 108 4.102 3.821 0.208 - 3TET C63 109 3.982 3.618 0.276 - 3TET N3 110 3.864 3.661 0.206 - 3TET C64 111 3.977 3.659 0.425 - 3TET C65 112 4.378 4.070 -0.150 - 3TET C66 113 4.386 4.021 -0.279 - 3TET H39 114 4.081 3.879 -0.306 - 3TET H40 115 4.062 3.978 -0.079 - 3TET H41 116 4.196 4.049 0.385 - 3TET H42 117 4.320 4.338 0.600 - 3TET H43 118 4.389 4.237 0.476 - 3TET H44 119 4.260 4.169 0.575 - 3TET H45 120 4.262 4.426 0.203 - 3TET H46 121 4.279 4.327 -0.008 - 3TET H47 122 4.398 3.863 0.039 - 3TET H48 123 4.377 3.615 0.025 - 3TET H49 124 4.192 3.497 0.127 - 3TET H50 125 4.034 3.895 0.249 - 3TET H51 126 4.003 3.510 0.275 - 3TET H52 127 3.822 3.748 0.237 - 3TET H53 128 4.076 3.653 0.471 - 3TET H54 129 3.907 3.590 0.475 - 3TET H55 130 3.936 3.760 0.436 - 3TET H56 131 4.463 4.124 -0.107 - 3TET H57 132 4.476 4.044 -0.335 - 4TET C67 133 3.824 3.628 0.079 - 4TET O7 134 3.833 3.511 0.044 - 4TET C68 135 3.759 3.725 -0.016 - 4TET C69 136 3.675 3.684 -0.119 - 4TET C70 137 3.622 3.773 -0.209 - 4TET C71 138 3.651 3.910 -0.202 - 4TET C72 139 3.596 4.001 -0.308 - 4TET C73 140 3.555 4.137 -0.287 - 4TET C74 141 3.512 4.210 -0.402 - 4TET C75 142 3.513 4.159 -0.532 - 4TET O8 143 3.465 4.232 -0.638 - 4TET C76 144 3.405 4.167 -0.752 - 4TET C77 145 3.561 4.027 -0.546 - 4TET C78 146 3.599 3.950 -0.437 - 4TET C79 147 3.528 4.190 -0.150 - 4TET C80 148 3.542 4.320 -0.117 - 4TET C81 149 3.517 4.373 0.010 - 4TET C82 150 3.486 4.289 0.115 - 4TET C83 151 3.452 4.150 0.079 - 4TET C84 152 3.472 4.103 -0.054 - 4TET C85 153 3.412 4.052 0.183 - 4TET N4 154 3.513 3.954 0.220 - 4TET C86 155 3.290 3.967 0.134 - 4TET C87 156 3.730 3.950 -0.101 - 4TET C88 157 3.785 3.861 -0.006 - 4TET H58 158 3.638 3.582 -0.129 - 4TET H59 159 3.550 3.739 -0.282 - 4TET H60 160 3.471 4.309 -0.388 - 4TET H61 161 3.354 4.244 -0.811 - 4TET H62 162 3.330 4.093 -0.723 - 4TET H63 163 3.493 4.122 -0.798 - 4TET H64 164 3.580 3.983 -0.644 - 4TET H65 165 3.637 3.850 -0.455 - 4TET H66 166 3.577 4.394 -0.189 - 4TET H67 167 3.520 4.479 0.030 - 4TET H68 168 3.472 4.324 0.217 - 4TET H69 169 3.426 4.008 -0.080 - 4TET H70 170 3.393 4.108 0.276 - 4TET H71 171 3.533 3.877 0.158 - 4TET H72 172 3.317 3.898 0.052 - 4TET H73 173 3.215 4.042 0.104 - 4TET H74 174 3.250 3.905 0.215 - 4TET H75 175 3.755 4.057 -0.099 - 4TET H76 176 3.849 3.899 0.073 - 5CAP C89 177 4.469 3.117 0.812 - 5CAP O9 178 4.393 3.017 0.747 - 5CAP H77 179 4.517 3.186 0.741 - 5CAP H78 180 4.546 3.067 0.872 - 5CAP H79 181 4.405 3.182 0.874 - 6CAP C90 182 3.845 4.125 0.461 - 6CAP C91 183 3.699 4.085 0.506 - 6CAP C92 184 3.636 4.189 0.596 - 6CAP C93 185 3.699 3.951 0.578 - 6CAP O10 186 3.618 4.083 0.388 - 6CAP C94 187 3.616 3.971 0.308 - 6CAP O11 188 3.706 3.890 0.295 - 6CAP H80 189 3.881 4.067 0.377 - 6CAP H81 190 3.913 4.119 0.546 - 6CAP H82 191 3.845 4.226 0.421 - 6CAP H83 192 3.565 4.140 0.663 - 6CAP H84 193 3.576 4.267 0.549 - 6CAP H85 194 3.706 4.241 0.663 - 6CAP H86 195 3.731 3.964 0.681 - 6CAP H87 196 3.596 3.913 0.588 - 6CAP H88 197 3.770 3.880 0.534 - 4.33729 4.33729 4.33729 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264000.0 - 197 - 1TET C1 1 4.465 2.773 0.565 - 1TET O1 2 4.440 2.878 0.626 - 1TET C2 3 4.356 2.716 0.482 - 1TET C3 4 4.370 2.601 0.398 - 1TET C4 5 4.270 2.552 0.323 - 1TET C5 6 4.142 2.622 0.328 - 1TET C6 7 4.023 2.586 0.244 - 1TET C7 8 3.947 2.675 0.161 - 1TET C8 9 3.831 2.623 0.102 - 1TET C9 10 3.789 2.489 0.114 - 1TET O2 11 3.669 2.432 0.073 - 1TET C10 12 3.600 2.513 -0.020 - 1TET C11 13 3.878 2.402 0.185 - 1TET C12 14 3.991 2.450 0.243 - 1TET C13 15 3.983 2.818 0.149 - 1TET C14 16 4.120 2.859 0.133 - 1TET C15 17 4.160 2.994 0.125 - 1TET C16 18 4.055 3.090 0.138 - 1TET C17 19 3.922 3.057 0.158 - 1TET C18 20 3.885 2.924 0.154 - 1TET C19 21 3.803 3.157 0.172 - 1TET N1 22 3.787 3.240 0.048 - 1TET C20 23 3.828 3.251 0.291 - 1TET C21 24 4.125 2.730 0.404 - 1TET C22 25 4.228 2.780 0.476 - 1TET H1 26 4.463 2.544 0.402 - 1TET H2 27 4.282 2.466 0.259 - 1TET H3 28 3.776 2.688 0.035 - 1TET H4 29 3.655 2.546 -0.109 - 1TET H5 30 3.554 2.600 0.028 - 1TET H6 31 3.517 2.452 -0.059 - 1TET H7 32 3.852 2.297 0.197 - 1TET H8 33 4.052 2.378 0.296 - 1TET H9 34 4.194 2.780 0.122 - 1TET H10 35 4.261 3.025 0.096 - 1TET H11 36 4.081 3.194 0.125 - 1TET H12 37 3.781 2.896 0.171 - 1TET H13 38 3.709 3.109 0.200 - 1TET H14 39 3.815 3.338 0.047 - 1TET H15 40 3.920 3.309 0.283 - 1TET H16 41 3.837 3.193 0.382 - 1TET H17 42 3.745 3.321 0.305 - 1TET H18 43 4.027 2.777 0.408 - 1TET H19 44 4.205 2.872 0.530 - 2TET C23 45 3.716 3.196 -0.067 - 2TET O3 46 3.671 3.079 -0.064 - 2TET C24 47 3.709 3.273 -0.190 - 2TET C25 48 3.794 3.378 -0.219 - 2TET C26 49 3.778 3.449 -0.331 - 2TET C27 50 3.684 3.422 -0.433 - 2TET C28 51 3.679 3.500 -0.558 - 2TET C29 52 3.781 3.562 -0.627 - 2TET C30 53 3.744 3.644 -0.741 - 2TET C31 54 3.615 3.670 -0.783 - 2TET O4 55 3.578 3.747 -0.891 - 2TET C32 56 3.679 3.785 -0.985 - 2TET C33 57 3.514 3.612 -0.707 - 2TET C34 58 3.546 3.528 -0.598 - 2TET C35 59 3.922 3.530 -0.611 - 2TET C36 60 3.963 3.398 -0.589 - 2TET C37 61 4.101 3.369 -0.561 - 2TET C38 62 4.193 3.477 -0.554 - 2TET C39 63 4.154 3.610 -0.582 - 2TET C40 64 4.021 3.634 -0.608 - 2TET C41 65 4.262 3.721 -0.586 - 2TET N2 66 4.245 3.787 -0.458 - 2TET C42 67 4.248 3.827 -0.695 - 2TET C43 68 3.597 3.316 -0.404 - 2TET C44 69 3.610 3.238 -0.286 - 2TET H20 70 3.867 3.411 -0.145 - 2TET H21 71 3.843 3.534 -0.348 - 2TET H22 72 3.837 3.679 -0.786 - 2TET H23 73 3.745 3.862 -0.944 - 2TET H24 74 3.629 3.830 -1.072 - 2TET H25 75 3.737 3.699 -1.020 - 2TET H26 76 3.409 3.630 -0.724 - 2TET H27 77 3.460 3.489 -0.544 - 2TET H28 78 3.893 3.316 -0.600 - 2TET H29 79 4.130 3.268 -0.536 - 2TET H30 80 4.295 3.452 -0.527 - 2TET H31 81 3.998 3.739 -0.624 - 2TET H32 82 4.359 3.674 -0.605 - 2TET H33 83 4.171 3.757 -0.396 - 2TET H34 84 4.242 3.769 -0.787 - 2TET H35 85 4.345 3.878 -0.696 - 2TET H36 86 4.162 3.890 -0.669 - 2TET H37 87 3.522 3.286 -0.478 - 2TET H38 88 3.536 3.161 -0.274 - 3TET C45 89 4.352 3.855 -0.404 - 3TET O5 90 4.449 3.866 -0.470 - 3TET C46 91 4.338 3.931 -0.281 - 3TET C47 92 4.446 4.000 -0.217 - 3TET C48 93 4.427 4.065 -0.094 - 3TET C49 94 4.301 4.073 -0.040 - 3TET C50 95 4.280 4.153 0.084 - 3TET C51 96 4.241 4.091 0.206 - 3TET C52 97 4.203 4.172 0.317 - 3TET C53 98 4.214 4.311 0.309 - 3TET O6 99 4.181 4.393 0.414 - 3TET C54 100 4.232 4.528 0.418 - 3TET C55 101 4.260 4.367 0.188 - 3TET C56 102 4.289 4.290 0.074 - 3TET C57 103 4.245 3.944 0.225 - 3TET C58 104 4.363 3.869 0.212 - 3TET C59 105 4.357 3.727 0.240 - 3TET C60 106 4.233 3.662 0.266 - 3TET C61 107 4.120 3.733 0.282 - 3TET C62 108 4.126 3.878 0.262 - 3TET C63 109 3.989 3.660 0.306 - 3TET N3 110 3.878 3.712 0.216 - 3TET C64 111 3.958 3.704 0.450 - 3TET C65 112 4.191 4.009 -0.103 - 3TET C66 113 4.207 3.943 -0.221 - 3TET H39 114 4.547 3.998 -0.257 - 3TET H40 115 4.515 4.107 -0.044 - 3TET H41 116 4.160 4.127 0.406 - 3TET H42 117 4.341 4.530 0.411 - 3TET H43 118 4.208 4.572 0.516 - 3TET H44 119 4.183 4.590 0.342 - 3TET H45 120 4.282 4.473 0.176 - 3TET H46 121 4.319 4.337 -0.019 - 3TET H47 122 4.461 3.909 0.192 - 3TET H48 123 4.447 3.667 0.230 - 3TET H49 124 4.244 3.555 0.279 - 3TET H50 125 4.032 3.928 0.281 - 3TET H51 126 4.000 3.552 0.293 - 3TET H52 127 3.846 3.806 0.240 - 3TET H53 128 4.028 3.659 0.522 - 3TET H54 129 3.863 3.657 0.477 - 3TET H55 130 3.961 3.812 0.465 - 3TET H56 131 4.089 4.013 -0.066 - 3TET H57 132 4.120 3.895 -0.264 - 4TET C67 133 3.821 3.655 0.108 - 4TET O7 134 3.846 3.532 0.097 - 4TET C68 135 3.739 3.726 0.012 - 4TET C69 136 3.657 3.654 -0.071 - 4TET C70 137 3.585 3.707 -0.174 - 4TET C71 138 3.590 3.849 -0.199 - 4TET C72 139 3.486 3.900 -0.293 - 4TET C73 140 3.427 4.027 -0.274 - 4TET C74 141 3.341 4.076 -0.368 - 4TET C75 142 3.318 4.010 -0.488 - 4TET O8 143 3.243 4.075 -0.580 - 4TET C76 144 3.307 4.191 -0.637 - 4TET C77 145 3.371 3.884 -0.511 - 4TET C78 146 3.451 3.827 -0.411 - 4TET C79 147 3.444 4.113 -0.151 - 4TET C80 148 3.484 4.246 -0.162 - 4TET C81 149 3.503 4.318 -0.042 - 4TET C82 150 3.470 4.269 0.082 - 4TET C83 151 3.438 4.131 0.094 - 4TET C84 152 3.420 4.055 -0.020 - 4TET C85 153 3.430 4.072 0.232 - 4TET N4 154 3.548 3.991 0.252 - 4TET C86 155 3.298 3.978 0.250 - 4TET C87 156 3.681 3.921 -0.121 - 4TET C88 157 3.752 3.861 -0.011 - 4TET H58 158 3.646 3.547 -0.054 - 4TET H59 159 3.513 3.643 -0.222 - 4TET H60 160 3.295 4.173 -0.353 - 4TET H61 161 3.350 4.253 -0.558 - 4TET H62 162 3.234 4.245 -0.697 - 4TET H63 163 3.384 4.171 -0.712 - 4TET H64 164 3.357 3.832 -0.605 - 4TET H65 165 3.484 3.722 -0.415 - 4TET H66 166 3.495 4.283 -0.264 - 4TET H67 167 3.539 4.418 -0.062 - 4TET H68 168 3.484 4.330 0.170 - 4TET H69 169 3.389 3.951 -0.016 - 4TET H70 170 3.432 4.157 0.300 - 4TET H71 171 3.569 3.913 0.189 - 4TET H72 172 3.211 4.043 0.258 - 4TET H73 173 3.311 3.921 0.343 - 4TET H74 174 3.282 3.901 0.174 - 4TET H75 175 3.714 4.024 -0.141 - 4TET H76 176 3.823 3.921 0.045 - 5CAP C89 177 4.678 2.751 0.666 - 5CAP O9 178 4.577 2.700 0.575 - 5CAP H77 179 4.628 2.800 0.750 - 5CAP H78 180 4.746 2.821 0.617 - 5CAP H79 181 4.736 2.667 0.703 - 6CAP C90 182 3.870 4.179 0.497 - 6CAP C91 183 3.768 4.234 0.401 - 6CAP C92 184 3.836 4.272 0.269 - 6CAP C93 185 3.704 4.367 0.451 - 6CAP O10 186 3.649 4.162 0.369 - 6CAP C94 187 3.658 4.039 0.310 - 6CAP O11 188 3.754 3.966 0.316 - 6CAP H80 189 3.825 4.172 0.598 - 6CAP H81 190 3.954 4.248 0.497 - 6CAP H82 191 3.913 4.081 0.477 - 6CAP H83 192 3.872 4.182 0.219 - 6CAP H84 193 3.922 4.339 0.275 - 6CAP H85 194 3.765 4.331 0.210 - 6CAP H86 195 3.791 4.429 0.474 - 6CAP H87 196 3.644 4.418 0.376 - 6CAP H88 197 3.642 4.356 0.541 - 4.33509 4.33509 4.33509 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 266000.0 - 197 - 1TET C1 1 3.776 2.947 0.652 - 1TET O1 2 3.777 3.013 0.761 - 1TET C2 3 3.895 2.972 0.565 - 1TET C3 4 3.930 2.880 0.458 - 1TET C4 5 4.038 2.910 0.372 - 1TET C5 6 4.106 3.037 0.385 - 1TET C6 7 4.219 3.064 0.296 - 1TET C7 8 4.219 3.050 0.153 - 1TET C8 9 4.333 3.080 0.083 - 1TET C9 10 4.448 3.128 0.145 - 1TET O2 11 4.560 3.162 0.078 - 1TET C10 12 4.557 3.202 -0.061 - 1TET C11 13 4.449 3.141 0.283 - 1TET C12 14 4.336 3.101 0.359 - 1TET C13 15 4.104 3.001 0.075 - 1TET C14 16 4.112 2.896 -0.021 - 1TET C15 17 3.997 2.839 -0.087 - 1TET C16 18 3.875 2.901 -0.063 - 1TET C17 19 3.867 3.004 0.029 - 1TET C18 20 3.980 3.059 0.093 - 1TET C19 21 3.726 3.056 0.060 - 1TET N1 22 3.691 3.157 -0.038 - 1TET C20 23 3.702 3.117 0.199 - 1TET C21 24 4.071 3.128 0.486 - 1TET C22 25 3.967 3.092 0.571 - 1TET H1 26 3.874 2.788 0.444 - 1TET H2 27 4.058 2.842 0.290 - 1TET H3 28 4.334 3.073 -0.026 - 1TET H4 29 4.489 3.287 -0.074 - 1TET H5 30 4.520 3.123 -0.126 - 1TET H6 31 4.654 3.243 -0.094 - 1TET H7 32 4.537 3.176 0.337 - 1TET H8 33 4.334 3.111 0.467 - 1TET H9 34 4.205 2.844 -0.045 - 1TET H10 35 4.004 2.750 -0.148 - 1TET H11 36 3.788 2.864 -0.117 - 1TET H12 37 3.961 3.148 0.155 - 1TET H13 38 3.668 2.963 0.061 - 1TET H14 39 3.729 3.251 -0.024 - 1TET H15 40 3.759 3.057 0.270 - 1TET H16 41 3.599 3.095 0.227 - 1TET H17 42 3.722 3.225 0.202 - 1TET H18 43 4.122 3.224 0.488 - 1TET H19 44 3.939 3.168 0.643 - 2TET C23 45 3.595 3.136 -0.133 - 2TET O3 46 3.529 3.028 -0.134 - 2TET C24 47 3.579 3.238 -0.244 - 2TET C25 48 3.647 3.358 -0.235 - 2TET C26 49 3.648 3.442 -0.350 - 2TET C27 50 3.564 3.421 -0.462 - 2TET C28 51 3.552 3.511 -0.572 - 2TET C29 52 3.663 3.572 -0.645 - 2TET C30 53 3.635 3.654 -0.754 - 2TET C31 54 3.506 3.688 -0.781 - 2TET O4 55 3.484 3.793 -0.874 - 2TET C32 56 3.438 3.740 -1.001 - 2TET C33 57 3.400 3.647 -0.707 - 2TET C34 58 3.420 3.554 -0.606 - 2TET C35 59 3.803 3.532 -0.624 - 2TET C36 60 3.847 3.402 -0.604 - 2TET C37 61 3.983 3.375 -0.590 - 2TET C38 62 4.082 3.473 -0.595 - 2TET C39 63 4.044 3.604 -0.624 - 2TET C40 64 3.902 3.632 -0.638 - 2TET C41 65 4.154 3.716 -0.634 - 2TET N2 66 4.178 3.767 -0.502 - 2TET C42 67 4.121 3.830 -0.727 - 2TET C43 68 3.481 3.311 -0.461 - 2TET C44 69 3.494 3.215 -0.355 - 2TET H20 70 3.710 3.388 -0.151 - 2TET H21 71 3.715 3.527 -0.346 - 2TET H22 72 3.718 3.692 -0.812 - 2TET H23 73 3.373 3.813 -1.050 - 2TET H24 74 3.384 3.645 -0.989 - 2TET H25 75 3.521 3.720 -1.069 - 2TET H26 76 3.296 3.672 -0.727 - 2TET H27 77 3.336 3.531 -0.540 - 2TET H28 78 3.774 3.322 -0.610 - 2TET H29 79 4.020 3.274 -0.576 - 2TET H30 80 4.187 3.452 -0.575 - 2TET H31 81 3.874 3.735 -0.659 - 2TET H32 82 4.248 3.667 -0.665 - 2TET H33 83 4.105 3.738 -0.435 - 2TET H34 84 4.199 3.905 -0.726 - 2TET H35 85 4.029 3.880 -0.694 - 2TET H36 86 4.096 3.799 -0.829 - 2TET H37 87 3.409 3.287 -0.539 - 2TET H38 88 3.425 3.132 -0.364 - 3TET C45 89 4.299 3.814 -0.455 - 3TET O5 90 4.391 3.825 -0.535 - 3TET C46 91 4.307 3.849 -0.311 - 3TET C47 92 4.208 3.819 -0.218 - 3TET C48 93 4.218 3.857 -0.081 - 3TET C49 94 4.344 3.904 -0.038 - 3TET C50 95 4.362 3.951 0.098 - 3TET C51 96 4.329 3.873 0.209 - 3TET C52 97 4.339 3.931 0.337 - 3TET C53 98 4.390 4.056 0.357 - 3TET O6 99 4.409 4.110 0.482 - 3TET C54 100 4.396 4.249 0.499 - 3TET C55 101 4.437 4.132 0.244 - 3TET C56 102 4.412 4.081 0.121 - 3TET C57 103 4.294 3.733 0.208 - 3TET C58 104 4.370 3.634 0.148 - 3TET C59 105 4.333 3.503 0.144 - 3TET C60 106 4.210 3.466 0.195 - 3TET C61 107 4.121 3.563 0.247 - 3TET C62 108 4.166 3.694 0.252 - 3TET C63 109 3.983 3.533 0.302 - 3TET N3 110 3.891 3.611 0.229 - 3TET C64 111 3.960 3.555 0.453 - 3TET C65 112 4.450 3.921 -0.132 - 3TET C66 113 4.432 3.894 -0.265 - 3TET H39 114 4.113 3.783 -0.256 - 3TET H40 115 4.133 3.838 -0.017 - 3TET H41 116 4.318 3.871 0.424 - 3TET H42 117 4.472 4.312 0.452 - 3TET H43 118 4.410 4.261 0.608 - 3TET H44 119 4.292 4.272 0.472 - 3TET H45 120 4.483 4.229 0.260 - 3TET H46 121 4.429 4.151 0.040 - 3TET H47 122 4.463 3.666 0.102 - 3TET H48 123 4.397 3.426 0.102 - 3TET H49 124 4.179 3.363 0.206 - 3TET H50 125 4.096 3.772 0.281 - 3TET H51 126 3.963 3.426 0.293 - 3TET H52 127 3.876 3.708 0.258 - 3TET H53 128 4.026 3.494 0.514 - 3TET H54 129 3.854 3.536 0.476 - 3TET H55 130 3.970 3.664 0.462 - 3TET H56 131 4.544 3.965 -0.096 - 3TET H57 132 4.515 3.906 -0.334 - 4TET C67 133 3.809 3.562 0.128 - 4TET O7 134 3.813 3.439 0.100 - 4TET C68 135 3.721 3.650 0.049 - 4TET C69 136 3.775 3.762 -0.002 - 4TET C70 137 3.695 3.844 -0.085 - 4TET C71 138 3.563 3.810 -0.121 - 4TET C72 139 3.483 3.878 -0.225 - 4TET C73 140 3.477 4.019 -0.228 - 4TET C74 141 3.414 4.085 -0.335 - 4TET C75 142 3.357 4.011 -0.439 - 4TET O8 143 3.307 4.085 -0.543 - 4TET C76 144 3.270 4.017 -0.667 - 4TET C77 145 3.367 3.875 -0.437 - 4TET C78 146 3.435 3.813 -0.333 - 4TET C79 147 3.536 4.111 -0.128 - 4TET C80 148 3.626 4.212 -0.169 - 4TET C81 149 3.693 4.289 -0.072 - 4TET C82 150 3.676 4.263 0.062 - 4TET C83 151 3.590 4.162 0.108 - 4TET C84 152 3.522 4.087 0.014 - 4TET C85 153 3.594 4.119 0.256 - 4TET N4 154 3.662 3.991 0.283 - 4TET C86 155 3.444 4.117 0.315 - 4TET C87 156 3.511 3.678 -0.082 - 4TET C88 157 3.593 3.607 0.005 - 4TET H58 158 3.869 3.804 0.032 - 4TET H59 159 3.746 3.929 -0.127 - 4TET H60 160 3.412 4.193 -0.340 - 4TET H61 161 3.202 3.934 -0.651 - 4TET H62 162 3.356 3.983 -0.725 - 4TET H63 163 3.206 4.087 -0.720 - 4TET H64 164 3.337 3.813 -0.520 - 4TET H65 165 3.448 3.707 -0.351 - 4TET H66 166 3.637 4.239 -0.273 - 4TET H67 167 3.752 4.376 -0.100 - 4TET H68 168 3.729 4.327 0.131 - 4TET H69 169 3.459 4.004 0.045 - 4TET H70 170 3.648 4.200 0.305 - 4TET H71 171 3.656 3.925 0.205 - 4TET H72 172 3.385 4.032 0.282 - 4TET H73 173 3.393 4.208 0.284 - 4TET H74 174 3.443 4.110 0.425 - 4TET H75 175 3.414 3.653 -0.120 - 4TET H76 176 3.563 3.513 0.051 - 5CAP C89 177 3.579 2.829 0.692 - 5CAP O9 178 3.693 2.855 0.609 - 5CAP H77 179 3.610 2.773 0.779 - 5CAP H78 180 3.505 2.763 0.646 - 5CAP H79 181 3.529 2.922 0.723 - 6CAP C90 182 4.032 3.971 0.532 - 6CAP C91 183 3.969 4.096 0.460 - 6CAP C92 184 4.042 4.141 0.333 - 6CAP C93 185 3.973 4.212 0.559 - 6CAP O10 186 3.826 4.077 0.436 - 6CAP C94 187 3.785 3.983 0.342 - 6CAP O11 188 3.845 3.885 0.302 - 6CAP H80 189 4.137 3.990 0.553 - 6CAP H81 190 4.024 3.882 0.470 - 6CAP H82 191 3.984 3.945 0.628 - 6CAP H83 192 3.984 4.219 0.282 - 6CAP H84 193 4.053 4.057 0.264 - 6CAP H85 194 4.142 4.178 0.362 - 6CAP H86 195 3.897 4.201 0.637 - 6CAP H87 196 4.071 4.235 0.602 - 6CAP H88 197 3.946 4.301 0.501 - 4.34171 4.34171 4.34171 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272000.0 - 197 - 1TET C1 1 4.373 2.877 0.747 - 1TET O1 2 4.311 2.945 0.829 - 1TET C2 3 4.303 2.840 0.623 - 1TET C3 4 4.375 2.780 0.518 - 1TET C4 5 4.309 2.726 0.412 - 1TET C5 6 4.169 2.741 0.400 - 1TET C6 7 4.101 2.669 0.288 - 1TET C7 8 4.013 2.737 0.195 - 1TET C8 9 3.942 2.665 0.099 - 1TET C9 10 3.959 2.525 0.092 - 1TET O2 11 3.896 2.467 -0.015 - 1TET C10 12 3.895 2.324 -0.023 - 1TET C11 13 4.040 2.460 0.181 - 1TET C12 14 4.113 2.527 0.278 - 1TET C13 15 3.996 2.886 0.193 - 1TET C14 16 4.111 2.971 0.202 - 1TET C15 17 4.091 3.109 0.193 - 1TET C16 18 3.959 3.162 0.177 - 1TET C17 19 3.852 3.078 0.165 - 1TET C18 20 3.868 2.939 0.174 - 1TET C19 21 3.717 3.143 0.120 - 1TET N1 22 3.735 3.229 0.006 - 1TET C20 23 3.669 3.227 0.232 - 1TET C21 24 4.098 2.812 0.493 - 1TET C22 25 4.167 2.863 0.607 - 1TET H1 26 4.481 2.759 0.522 - 1TET H2 27 4.360 2.668 0.337 - 1TET H3 28 3.886 2.722 0.025 - 1TET H4 29 3.839 2.285 -0.108 - 1TET H5 30 3.863 2.271 0.068 - 1TET H6 31 3.998 2.288 -0.036 - 1TET H7 32 4.057 2.355 0.160 - 1TET H8 33 4.182 2.475 0.344 - 1TET H9 34 4.212 2.933 0.213 - 1TET H10 35 4.173 3.179 0.190 - 1TET H11 36 3.943 3.266 0.154 - 1TET H12 37 3.788 2.867 0.155 - 1TET H13 38 3.644 3.067 0.091 - 1TET H14 39 3.747 3.329 0.025 - 1TET H15 40 3.595 3.299 0.198 - 1TET H16 41 3.749 3.290 0.272 - 1TET H17 42 3.625 3.163 0.310 - 1TET H18 43 3.990 2.819 0.490 - 1TET H19 44 4.114 2.915 0.687 - 2TET C23 45 3.718 3.181 -0.123 - 2TET O3 46 3.695 3.063 -0.145 - 2TET C24 47 3.708 3.269 -0.239 - 2TET C25 48 3.761 3.397 -0.246 - 2TET C26 49 3.751 3.476 -0.356 - 2TET C27 50 3.687 3.432 -0.469 - 2TET C28 51 3.665 3.513 -0.588 - 2TET C29 52 3.770 3.559 -0.666 - 2TET C30 53 3.746 3.645 -0.776 - 2TET C31 54 3.617 3.691 -0.809 - 2TET O4 55 3.587 3.779 -0.917 - 2TET C32 56 3.689 3.797 -1.016 - 2TET C33 57 3.515 3.640 -0.731 - 2TET C34 58 3.536 3.546 -0.629 - 2TET C35 59 3.912 3.533 -0.636 - 2TET C36 60 3.963 3.403 -0.609 - 2TET C37 61 4.099 3.381 -0.594 - 2TET C38 62 4.185 3.489 -0.591 - 2TET C39 63 4.142 3.618 -0.620 - 2TET C40 64 4.003 3.641 -0.628 - 2TET C41 65 4.239 3.737 -0.615 - 2TET N2 66 4.221 3.805 -0.486 - 2TET C42 67 4.223 3.839 -0.731 - 2TET C43 68 3.634 3.298 -0.469 - 2TET C44 69 3.645 3.221 -0.360 - 2TET H20 70 3.816 3.436 -0.159 - 2TET H21 71 3.790 3.577 -0.361 - 2TET H22 72 3.836 3.673 -0.830 - 2TET H23 73 3.757 3.878 -0.987 - 2TET H24 74 3.639 3.834 -1.105 - 2TET H25 75 3.748 3.709 -1.042 - 2TET H26 76 3.414 3.663 -0.762 - 2TET H27 77 3.457 3.497 -0.573 - 2TET H28 78 3.899 3.315 -0.613 - 2TET H29 79 4.138 3.284 -0.570 - 2TET H30 80 4.289 3.466 -0.570 - 2TET H31 81 3.979 3.745 -0.644 - 2TET H32 82 4.342 3.697 -0.620 - 2TET H33 83 4.130 3.801 -0.441 - 2TET H34 84 4.142 3.912 -0.721 - 2TET H35 85 4.210 3.777 -0.820 - 2TET H36 86 4.309 3.903 -0.754 - 2TET H37 87 3.572 3.267 -0.553 - 2TET H38 88 3.594 3.125 -0.368 - 3TET C45 89 4.321 3.885 -0.436 - 3TET O5 90 4.424 3.898 -0.505 - 3TET C46 91 4.311 3.945 -0.303 - 3TET C47 92 4.413 4.028 -0.251 - 3TET C48 93 4.403 4.087 -0.126 - 3TET C49 94 4.291 4.061 -0.045 - 3TET C50 95 4.284 4.116 0.093 - 3TET C51 96 4.269 4.035 0.206 - 3TET C52 97 4.272 4.094 0.331 - 3TET C53 98 4.294 4.232 0.348 - 3TET O6 99 4.293 4.296 0.472 - 3TET C54 100 4.289 4.212 0.589 - 3TET C55 101 4.311 4.307 0.237 - 3TET C56 102 4.307 4.255 0.106 - 3TET C57 103 4.259 3.891 0.191 - 3TET C58 104 4.373 3.811 0.155 - 3TET C59 105 4.351 3.673 0.142 - 3TET C60 106 4.222 3.618 0.166 - 3TET C61 107 4.114 3.700 0.214 - 3TET C62 108 4.135 3.834 0.228 - 3TET C63 109 3.983 3.638 0.245 - 3TET N3 110 3.879 3.711 0.171 - 3TET C64 111 3.944 3.659 0.394 - 3TET C65 112 4.188 3.978 -0.095 - 3TET C66 113 4.196 3.928 -0.224 - 3TET H39 114 4.500 4.050 -0.312 - 3TET H40 115 4.487 4.143 -0.086 - 3TET H41 116 4.254 4.030 0.417 - 3TET H42 117 4.352 4.123 0.582 - 3TET H43 118 4.188 4.174 0.605 - 3TET H44 119 4.324 4.272 0.674 - 3TET H45 120 4.334 4.408 0.266 - 3TET H46 121 4.328 4.319 0.021 - 3TET H47 122 4.469 3.853 0.128 - 3TET H48 123 4.430 3.608 0.105 - 3TET H49 124 4.202 3.514 0.148 - 3TET H50 125 4.051 3.899 0.255 - 3TET H51 126 3.984 3.530 0.224 - 3TET H52 127 3.860 3.810 0.185 - 3TET H53 128 4.020 3.637 0.470 - 3TET H54 129 3.846 3.615 0.411 - 3TET H55 130 3.928 3.767 0.402 - 3TET H56 131 4.106 3.956 -0.029 - 3TET H57 132 4.122 3.858 -0.260 - 4TET C67 133 3.793 3.649 0.076 - 4TET O7 134 3.794 3.520 0.069 - 4TET C68 135 3.718 3.720 -0.025 - 4TET C69 136 3.607 3.661 -0.082 - 4TET C70 137 3.527 3.733 -0.178 - 4TET C71 138 3.558 3.866 -0.214 - 4TET C72 139 3.470 3.934 -0.310 - 4TET C73 140 3.429 4.068 -0.298 - 4TET C74 141 3.354 4.133 -0.398 - 4TET C75 142 3.328 4.064 -0.517 - 4TET O8 143 3.256 4.119 -0.619 - 4TET C76 144 3.137 4.194 -0.585 - 4TET C77 145 3.376 3.934 -0.535 - 4TET C78 146 3.444 3.870 -0.434 - 4TET C79 147 3.452 4.148 -0.176 - 4TET C80 148 3.523 4.268 -0.183 - 4TET C81 149 3.557 4.340 -0.067 - 4TET C82 150 3.516 4.289 0.053 - 4TET C83 151 3.453 4.166 0.066 - 4TET C84 152 3.414 4.095 -0.051 - 4TET C85 153 3.436 4.105 0.205 - 4TET N4 154 3.529 3.997 0.220 - 4TET C86 155 3.298 4.045 0.212 - 4TET C87 156 3.665 3.927 -0.150 - 4TET C88 157 3.742 3.857 -0.059 - 4TET H58 158 3.590 3.557 -0.058 - 4TET H59 159 3.439 3.686 -0.219 - 4TET H60 160 3.317 4.234 -0.388 - 4TET H61 161 3.080 4.197 -0.678 - 4TET H62 162 3.148 4.300 -0.556 - 4TET H63 163 3.074 4.145 -0.510 - 4TET H64 164 3.353 3.878 -0.625 - 4TET H65 165 3.478 3.767 -0.444 - 4TET H66 166 3.541 4.309 -0.282 - 4TET H67 167 3.607 4.436 -0.069 - 4TET H68 168 3.547 4.345 0.141 - 4TET H69 169 3.372 3.995 -0.044 - 4TET H70 170 3.446 4.177 0.287 - 4TET H71 171 3.531 3.917 0.157 - 4TET H72 172 3.286 4.018 0.317 - 4TET H73 173 3.286 3.955 0.150 - 4TET H74 174 3.222 4.115 0.176 - 4TET H75 175 3.677 4.028 -0.187 - 4TET H76 176 3.822 3.910 -0.007 - 5CAP C89 177 4.548 2.849 0.893 - 5CAP O9 178 4.484 2.810 0.775 - 5CAP H77 179 4.486 2.848 0.984 - 5CAP H78 180 4.594 2.947 0.879 - 5CAP H79 181 4.629 2.781 0.920 - 6CAP C90 182 3.766 4.298 0.494 - 6CAP C91 183 3.797 4.172 0.403 - 6CAP C92 184 3.890 4.077 0.489 - 6CAP C93 185 3.876 4.219 0.284 - 6CAP O10 186 3.671 4.114 0.371 - 6CAP C94 187 3.653 4.018 0.280 - 6CAP O11 188 3.744 3.944 0.246 - 6CAP H80 189 3.689 4.358 0.443 - 6CAP H81 190 3.855 4.363 0.499 - 6CAP H82 191 3.735 4.271 0.595 - 6CAP H83 192 3.965 4.132 0.549 - 6CAP H84 193 3.939 4.000 0.429 - 6CAP H85 194 3.817 4.037 0.559 - 6CAP H86 195 3.979 4.248 0.311 - 6CAP H87 196 3.871 4.141 0.209 - 6CAP H88 197 3.831 4.311 0.245 - 4.33824 4.33824 4.33824 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274000.0 - 197 - 1TET C1 1 4.300 2.935 0.776 - 1TET O1 2 4.241 3.034 0.813 - 1TET C2 3 4.243 2.867 0.654 - 1TET C3 4 4.316 2.772 0.588 - 1TET C4 5 4.274 2.714 0.466 - 1TET C5 6 4.150 2.748 0.411 - 1TET C6 7 4.105 2.675 0.284 - 1TET C7 8 4.040 2.740 0.177 - 1TET C8 9 4.008 2.668 0.060 - 1TET C9 10 4.037 2.531 0.052 - 1TET O2 11 4.017 2.456 -0.060 - 1TET C10 12 3.984 2.519 -0.189 - 1TET C11 13 4.096 2.469 0.163 - 1TET C12 14 4.130 2.541 0.279 - 1TET C13 15 4.014 2.887 0.166 - 1TET C14 16 4.127 2.979 0.189 - 1TET C15 17 4.112 3.119 0.184 - 1TET C16 18 3.981 3.170 0.150 - 1TET C17 19 3.875 3.076 0.123 - 1TET C18 20 3.888 2.939 0.127 - 1TET C19 21 3.739 3.133 0.089 - 1TET N1 22 3.742 3.221 -0.024 - 1TET C20 23 3.691 3.217 0.213 - 1TET C21 24 4.069 2.839 0.481 - 1TET C22 25 4.111 2.901 0.598 - 1TET H1 26 4.414 2.746 0.627 - 1TET H2 27 4.339 2.644 0.416 - 1TET H3 28 3.966 2.723 -0.024 - 1TET H4 29 4.065 2.585 -0.218 - 1TET H5 30 3.895 2.582 -0.186 - 1TET H6 31 3.977 2.438 -0.262 - 1TET H7 32 4.111 2.361 0.159 - 1TET H8 33 4.178 2.481 0.355 - 1TET H9 34 4.230 2.952 0.208 - 1TET H10 35 4.197 3.182 0.203 - 1TET H11 36 3.967 3.278 0.147 - 1TET H12 37 3.807 2.871 0.104 - 1TET H13 38 3.668 3.054 0.064 - 1TET H14 39 3.768 3.318 -0.009 - 1TET H15 40 3.583 3.234 0.199 - 1TET H16 41 3.746 3.310 0.228 - 1TET H17 42 3.699 3.156 0.304 - 1TET H18 43 3.970 2.864 0.442 - 1TET H19 44 4.051 2.972 0.656 - 2TET C23 45 3.719 3.168 -0.153 - 2TET O3 46 3.718 3.050 -0.173 - 2TET C24 47 3.678 3.264 -0.257 - 2TET C25 48 3.735 3.389 -0.270 - 2TET C26 49 3.698 3.474 -0.374 - 2TET C27 50 3.624 3.430 -0.483 - 2TET C28 51 3.604 3.514 -0.599 - 2TET C29 52 3.710 3.585 -0.661 - 2TET C30 53 3.678 3.674 -0.770 - 2TET C31 54 3.544 3.698 -0.811 - 2TET O4 55 3.521 3.790 -0.902 - 2TET C32 56 3.426 3.773 -1.006 - 2TET C33 57 3.444 3.621 -0.757 - 2TET C34 58 3.471 3.529 -0.650 - 2TET C35 59 3.851 3.556 -0.640 - 2TET C36 60 3.892 3.422 -0.655 - 2TET C37 61 4.020 3.382 -0.634 - 2TET C38 62 4.122 3.475 -0.611 - 2TET C39 63 4.090 3.611 -0.605 - 2TET C40 64 3.953 3.649 -0.619 - 2TET C41 65 4.205 3.714 -0.600 - 2TET N2 66 4.203 3.778 -0.473 - 2TET C42 67 4.187 3.823 -0.706 - 2TET C43 68 3.568 3.305 -0.476 - 2TET C44 69 3.588 3.217 -0.363 - 2TET H20 70 3.803 3.431 -0.197 - 2TET H21 71 3.729 3.578 -0.376 - 2TET H22 72 3.755 3.723 -0.827 - 2TET H23 73 3.326 3.789 -0.963 - 2TET H24 74 3.432 3.668 -1.037 - 2TET H25 75 3.440 3.838 -1.092 - 2TET H26 76 3.339 3.632 -0.783 - 2TET H27 77 3.393 3.473 -0.600 - 2TET H28 78 3.819 3.346 -0.683 - 2TET H29 79 4.046 3.277 -0.646 - 2TET H30 80 4.225 3.445 -0.600 - 2TET H31 81 3.924 3.754 -0.623 - 2TET H32 82 4.301 3.666 -0.620 - 2TET H33 83 4.115 3.770 -0.421 - 2TET H34 84 4.098 3.885 -0.690 - 2TET H35 85 4.166 3.778 -0.803 - 2TET H36 86 4.276 3.887 -0.709 - 2TET H37 87 3.505 3.263 -0.554 - 2TET H38 88 3.549 3.116 -0.368 - 3TET C45 89 4.305 3.832 -0.402 - 3TET O5 90 4.416 3.815 -0.451 - 3TET C46 91 4.295 3.904 -0.276 - 3TET C47 92 4.414 3.955 -0.216 - 3TET C48 93 4.410 4.028 -0.093 - 3TET C49 94 4.288 4.038 -0.027 - 3TET C50 95 4.277 4.091 0.111 - 3TET C51 96 4.250 4.008 0.222 - 3TET C52 97 4.229 4.074 0.349 - 3TET C53 98 4.244 4.210 0.365 - 3TET O6 99 4.242 4.252 0.496 - 3TET C54 100 4.210 4.387 0.537 - 3TET C55 101 4.279 4.291 0.256 - 3TET C56 102 4.287 4.229 0.133 - 3TET C57 103 4.233 3.861 0.210 - 3TET C58 104 4.337 3.789 0.152 - 3TET C59 105 4.320 3.649 0.134 - 3TET C60 106 4.202 3.581 0.185 - 3TET C61 107 4.095 3.660 0.244 - 3TET C62 108 4.119 3.799 0.261 - 3TET C63 109 3.968 3.593 0.288 - 3TET N3 110 3.865 3.661 0.212 - 3TET C64 111 3.942 3.608 0.438 - 3TET C65 112 4.173 3.986 -0.082 - 3TET C66 113 4.173 3.923 -0.206 - 3TET H39 114 4.515 3.937 -0.253 - 3TET H40 115 4.497 4.066 -0.042 - 3TET H41 116 4.204 4.014 0.435 - 3TET H42 117 4.106 4.399 0.503 - 3TET H43 118 4.275 4.467 0.499 - 3TET H44 119 4.210 4.397 0.646 - 3TET H45 120 4.298 4.396 0.272 - 3TET H46 121 4.322 4.294 0.052 - 3TET H47 122 4.436 3.822 0.123 - 3TET H48 123 4.396 3.588 0.088 - 3TET H49 124 4.181 3.475 0.171 - 3TET H50 125 4.038 3.862 0.295 - 3TET H51 126 3.967 3.486 0.266 - 3TET H52 127 3.858 3.761 0.225 - 3TET H53 128 4.012 3.554 0.501 - 3TET H54 129 3.843 3.567 0.460 - 3TET H55 130 3.942 3.712 0.472 - 3TET H56 131 4.079 3.988 -0.027 - 3TET H57 132 4.078 3.889 -0.245 - 4TET C67 133 3.820 3.611 0.090 - 4TET O7 134 3.834 3.495 0.064 - 4TET C68 135 3.752 3.699 -0.010 - 4TET C69 136 3.645 3.645 -0.083 - 4TET C70 137 3.587 3.725 -0.184 - 4TET C71 138 3.620 3.856 -0.197 - 4TET C72 139 3.558 3.938 -0.301 - 4TET C73 140 3.528 4.077 -0.289 - 4TET C74 141 3.486 4.150 -0.406 - 4TET C75 142 3.482 4.083 -0.529 - 4TET O8 143 3.434 4.150 -0.641 - 4TET C76 144 3.455 4.104 -0.769 - 4TET C77 145 3.516 3.948 -0.539 - 4TET C78 146 3.550 3.872 -0.424 - 4TET C79 147 3.523 4.149 -0.154 - 4TET C80 148 3.586 4.276 -0.145 - 4TET C81 149 3.601 4.330 -0.022 - 4TET C82 150 3.572 4.263 0.095 - 4TET C83 151 3.501 4.143 0.088 - 4TET C84 152 3.478 4.089 -0.041 - 4TET C85 153 3.466 4.074 0.217 - 4TET N4 154 3.571 3.980 0.247 - 4TET C86 155 3.329 3.999 0.232 - 4TET C87 156 3.719 3.913 -0.107 - 4TET C88 157 3.783 3.833 -0.016 - 4TET H58 158 3.621 3.540 -0.075 - 4TET H59 159 3.524 3.675 -0.256 - 4TET H60 160 3.447 4.251 -0.395 - 4TET H61 161 3.416 4.185 -0.829 - 4TET H62 162 3.395 4.014 -0.788 - 4TET H63 163 3.561 4.097 -0.793 - 4TET H64 164 3.510 3.894 -0.634 - 4TET H65 165 3.578 3.767 -0.434 - 4TET H66 166 3.607 4.329 -0.237 - 4TET H67 167 3.639 4.432 -0.017 - 4TET H68 168 3.598 4.309 0.190 - 4TET H69 169 3.435 3.989 -0.048 - 4TET H70 170 3.461 4.151 0.293 - 4TET H71 171 3.579 3.891 0.198 - 4TET H72 172 3.243 4.063 0.215 - 4TET H73 173 3.324 3.965 0.337 - 4TET H74 174 3.325 3.914 0.164 - 4TET H75 175 3.755 4.016 -0.108 - 4TET H76 176 3.860 3.882 0.043 - 5CAP C89 177 4.442 2.934 0.963 - 5CAP O9 178 4.411 2.890 0.830 - 5CAP H77 179 4.360 2.905 1.030 - 5CAP H78 180 4.447 3.043 0.963 - 5CAP H79 181 4.538 2.894 0.998 - 6CAP C90 182 3.768 4.308 0.502 - 6CAP C91 183 3.817 4.183 0.435 - 6CAP C92 184 3.897 4.096 0.537 - 6CAP C93 185 3.907 4.217 0.314 - 6CAP O10 186 3.695 4.119 0.399 - 6CAP C94 187 3.686 4.011 0.313 - 6CAP O11 188 3.766 3.924 0.291 - 6CAP H80 189 3.844 4.370 0.551 - 6CAP H81 190 3.693 4.276 0.576 - 6CAP H82 191 3.711 4.369 0.431 - 6CAP H83 192 3.972 4.162 0.582 - 6CAP H84 193 3.939 4.007 0.488 - 6CAP H85 194 3.831 4.057 0.615 - 6CAP H86 195 3.979 4.299 0.326 - 6CAP H87 196 3.948 4.130 0.263 - 6CAP H88 197 3.835 4.260 0.244 - 4.33123 4.33123 4.33123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278000.0 - 197 - 1TET C1 1 3.767 2.757 0.688 - 1TET O1 2 3.646 2.729 0.700 - 1TET C2 3 3.820 2.729 0.553 - 1TET C3 4 3.949 2.773 0.523 - 1TET C4 5 4.003 2.750 0.397 - 1TET C5 6 3.930 2.673 0.302 - 1TET C6 7 3.998 2.626 0.182 - 1TET C7 8 4.077 2.716 0.094 - 1TET C8 9 4.148 2.661 -0.017 - 1TET C9 10 4.155 2.525 -0.046 - 1TET O2 11 4.240 2.477 -0.143 - 1TET C10 12 4.192 2.367 -0.223 - 1TET C11 13 4.072 2.442 0.038 - 1TET C12 14 3.991 2.492 0.145 - 1TET C13 15 4.089 2.862 0.114 - 1TET C14 16 4.216 2.927 0.110 - 1TET C15 17 4.225 3.068 0.113 - 1TET C16 18 4.105 3.143 0.122 - 1TET C17 19 3.978 3.082 0.131 - 1TET C18 20 3.970 2.946 0.127 - 1TET C19 21 3.847 3.168 0.145 - 1TET N1 22 3.847 3.261 0.031 - 1TET C20 23 3.849 3.238 0.272 - 1TET C21 24 3.802 2.630 0.330 - 1TET C22 25 3.744 2.662 0.451 - 1TET H1 26 4.010 2.828 0.593 - 1TET H2 27 4.101 2.780 0.363 - 1TET H3 28 4.196 2.728 -0.087 - 1TET H4 29 4.224 2.278 -0.169 - 1TET H5 30 4.233 2.369 -0.324 - 1TET H6 31 4.084 2.378 -0.227 - 1TET H7 32 4.072 2.334 0.019 - 1TET H8 33 3.947 2.416 0.208 - 1TET H9 34 4.307 2.868 0.105 - 1TET H10 35 4.320 3.118 0.124 - 1TET H11 36 4.106 3.251 0.132 - 1TET H12 37 3.872 2.899 0.132 - 1TET H13 38 3.758 3.104 0.137 - 1TET H14 39 3.871 3.360 0.038 - 1TET H15 40 3.841 3.171 0.359 - 1TET H16 41 3.763 3.306 0.275 - 1TET H17 42 3.941 3.296 0.286 - 1TET H18 43 3.755 2.569 0.252 - 1TET H19 44 3.649 2.611 0.463 - 2TET C23 45 3.782 3.230 -0.084 - 2TET O3 46 3.734 3.117 -0.093 - 2TET C24 47 3.767 3.335 -0.190 - 2TET C25 48 3.839 3.456 -0.198 - 2TET C26 49 3.828 3.545 -0.302 - 2TET C27 50 3.735 3.524 -0.407 - 2TET C28 51 3.716 3.625 -0.503 - 2TET C29 52 3.811 3.675 -0.594 - 2TET C30 53 3.776 3.784 -0.672 - 2TET C31 54 3.655 3.845 -0.677 - 2TET O4 55 3.640 3.948 -0.762 - 2TET C32 56 3.516 4.027 -0.741 - 2TET C33 57 3.553 3.784 -0.596 - 2TET C34 58 3.589 3.679 -0.511 - 2TET C35 59 3.945 3.614 -0.608 - 2TET C36 60 3.957 3.470 -0.621 - 2TET C37 61 4.089 3.423 -0.629 - 2TET C38 62 4.209 3.506 -0.633 - 2TET C39 63 4.191 3.641 -0.615 - 2TET C40 64 4.059 3.692 -0.603 - 2TET C41 65 4.314 3.736 -0.614 - 2TET N2 66 4.315 3.806 -0.478 - 2TET C42 67 4.315 3.827 -0.735 - 2TET C43 68 3.668 3.403 -0.413 - 2TET C44 69 3.682 3.307 -0.304 - 2TET H20 70 3.920 3.482 -0.131 - 2TET H21 71 3.888 3.637 -0.304 - 2TET H22 72 3.851 3.814 -0.745 - 2TET H23 73 3.513 4.119 -0.801 - 2TET H24 74 3.510 4.063 -0.638 - 2TET H25 75 3.430 3.968 -0.774 - 2TET H26 76 3.455 3.832 -0.587 - 2TET H27 77 3.510 3.651 -0.442 - 2TET H28 78 3.871 3.405 -0.615 - 2TET H29 79 4.110 3.317 -0.643 - 2TET H30 80 4.309 3.467 -0.654 - 2TET H31 81 4.052 3.799 -0.584 - 2TET H32 82 4.402 3.674 -0.631 - 2TET H33 83 4.226 3.817 -0.429 - 2TET H34 84 4.239 3.903 -0.719 - 2TET H35 85 4.292 3.772 -0.827 - 2TET H36 86 4.417 3.867 -0.744 - 2TET H37 87 3.595 3.395 -0.492 - 2TET H38 88 3.634 3.213 -0.329 - 3TET C45 89 4.423 3.879 -0.432 - 3TET O5 90 4.527 3.877 -0.498 - 3TET C46 91 4.414 3.962 -0.312 - 3TET C47 92 4.519 4.047 -0.273 - 3TET C48 93 4.513 4.124 -0.153 - 3TET C49 94 4.394 4.127 -0.074 - 3TET C50 95 4.383 4.207 0.056 - 3TET C51 96 4.349 4.143 0.178 - 3TET C52 97 4.331 4.222 0.287 - 3TET C53 98 4.355 4.361 0.281 - 3TET O6 99 4.323 4.454 0.379 - 3TET C54 100 4.265 4.405 0.500 - 3TET C55 101 4.403 4.422 0.167 - 3TET C56 102 4.412 4.345 0.052 - 3TET C57 103 4.334 3.993 0.191 - 3TET C58 104 4.435 3.903 0.159 - 3TET C59 105 4.423 3.762 0.189 - 3TET C60 106 4.300 3.711 0.237 - 3TET C61 107 4.198 3.802 0.274 - 3TET C62 108 4.220 3.943 0.253 - 3TET C63 109 4.066 3.750 0.340 - 3TET N3 110 3.958 3.756 0.243 - 3TET C64 111 4.020 3.825 0.467 - 3TET C65 112 4.287 4.052 -0.119 - 3TET C66 113 4.294 3.969 -0.231 - 3TET H39 114 4.610 4.063 -0.329 - 3TET H40 115 4.602 4.182 -0.125 - 3TET H41 116 4.311 4.178 0.383 - 3TET H42 117 4.163 4.371 0.478 - 3TET H43 118 4.256 4.491 0.566 - 3TET H44 119 4.321 4.325 0.550 - 3TET H45 120 4.433 4.527 0.175 - 3TET H46 121 4.454 4.386 -0.041 - 3TET H47 122 4.527 3.935 0.112 - 3TET H48 123 4.503 3.695 0.158 - 3TET H49 124 4.281 3.606 0.257 - 3TET H50 125 4.139 4.013 0.276 - 3TET H51 126 4.088 3.646 0.366 - 3TET H52 127 3.930 3.851 0.223 - 3TET H53 128 3.981 3.923 0.442 - 3TET H54 129 4.097 3.826 0.546 - 3TET H55 130 3.937 3.770 0.512 - 3TET H56 131 4.198 4.058 -0.057 - 3TET H57 132 4.206 3.914 -0.264 - 4TET C67 133 3.900 3.654 0.182 - 4TET O7 134 3.947 3.541 0.200 - 4TET C68 135 3.775 3.668 0.101 - 4TET C69 136 3.672 3.570 0.115 - 4TET C70 137 3.554 3.581 0.040 - 4TET C71 138 3.533 3.689 -0.050 - 4TET C72 139 3.417 3.712 -0.140 - 4TET C73 140 3.353 3.839 -0.164 - 4TET C74 141 3.242 3.853 -0.257 - 4TET C75 142 3.195 3.733 -0.320 - 4TET O8 143 3.091 3.750 -0.405 - 4TET C76 144 3.029 3.632 -0.458 - 4TET C77 145 3.258 3.609 -0.301 - 4TET C78 146 3.371 3.605 -0.214 - 4TET C79 147 3.388 3.964 -0.096 - 4TET C80 148 3.409 4.075 -0.178 - 4TET C81 149 3.444 4.195 -0.123 - 4TET C82 150 3.462 4.205 0.014 - 4TET C83 151 3.443 4.098 0.100 - 4TET C84 152 3.409 3.977 0.043 - 4TET C85 153 3.475 4.111 0.249 - 4TET N4 154 3.596 4.034 0.287 - 4TET C86 155 3.358 4.070 0.334 - 4TET C87 156 3.641 3.783 -0.066 - 4TET C88 157 3.756 3.777 0.010 - 4TET H58 158 3.691 3.494 0.189 - 4TET H59 159 3.484 3.500 0.053 - 4TET H60 160 3.195 3.947 -0.286 - 4TET H61 161 3.089 3.589 -0.539 - 4TET H62 162 2.932 3.655 -0.504 - 4TET H63 163 3.015 3.548 -0.389 - 4TET H64 164 3.226 3.521 -0.354 - 4TET H65 165 3.422 3.509 -0.203 - 4TET H66 166 3.398 4.061 -0.285 - 4TET H67 167 3.458 4.288 -0.179 - 4TET H68 168 3.499 4.299 0.053 - 4TET H69 169 3.389 3.887 0.101 - 4TET H70 170 3.493 4.216 0.271 - 4TET H71 171 3.585 3.935 0.305 - 4TET H72 172 3.353 3.961 0.329 - 4TET H73 173 3.264 4.109 0.296 - 4TET H74 174 3.374 4.097 0.439 - 4TET H75 175 3.633 3.866 -0.134 - 4TET H76 176 3.836 3.851 0.007 - 5CAP C89 177 3.802 2.818 0.920 - 5CAP O9 178 3.852 2.807 0.789 - 5CAP H77 179 3.698 2.851 0.921 - 5CAP H78 180 3.857 2.890 0.981 - 5CAP H79 181 3.799 2.724 0.973 - 6CAP C90 182 3.839 4.378 0.067 - 6CAP C91 183 3.862 4.245 0.134 - 6CAP C92 184 3.971 4.259 0.234 - 6CAP C93 185 3.917 4.151 0.019 - 6CAP O10 186 3.741 4.210 0.200 - 6CAP C94 187 3.719 4.075 0.246 - 6CAP O11 188 3.802 3.984 0.253 - 6CAP H80 189 3.930 4.414 0.016 - 6CAP H81 190 3.821 4.461 0.137 - 6CAP H82 191 3.763 4.353 -0.008 - 6CAP H83 192 3.955 4.353 0.288 - 6CAP H84 193 4.072 4.264 0.194 - 6CAP H85 194 3.960 4.186 0.316 - 6CAP H86 195 3.981 4.206 -0.049 - 6CAP H87 196 3.971 4.073 0.073 - 6CAP H88 197 3.832 4.102 -0.030 - 4.32500 4.32500 4.32500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284000.0 - 197 - 1TET C1 1 3.932 3.148 0.622 - 1TET O1 2 3.829 3.144 0.689 - 1TET C2 3 3.956 3.027 0.536 - 1TET C3 4 4.080 3.009 0.467 - 1TET C4 5 4.106 2.896 0.400 - 1TET C5 6 4.020 2.784 0.397 - 1TET C6 7 4.054 2.659 0.325 - 1TET C7 8 4.094 2.652 0.190 - 1TET C8 9 4.129 2.524 0.133 - 1TET C9 10 4.120 2.403 0.203 - 1TET O2 11 4.148 2.277 0.142 - 1TET C10 12 4.236 2.197 0.218 - 1TET C11 13 4.083 2.411 0.338 - 1TET C12 14 4.047 2.535 0.398 - 1TET C13 15 4.095 2.771 0.099 - 1TET C14 16 4.197 2.796 0.006 - 1TET C15 17 4.195 2.915 -0.066 - 1TET C16 18 4.093 3.015 -0.055 - 1TET C17 19 3.986 2.986 0.030 - 1TET C18 20 3.990 2.867 0.099 - 1TET C19 21 3.866 3.068 0.053 - 1TET N1 22 3.850 3.164 -0.055 - 1TET C20 23 3.870 3.137 0.191 - 1TET C21 24 3.903 2.794 0.472 - 1TET C22 25 3.868 2.916 0.536 - 1TET H1 26 4.155 3.088 0.464 - 1TET H2 27 4.208 2.886 0.362 - 1TET H3 28 4.168 2.524 0.032 - 1TET H4 29 4.312 2.258 0.267 - 1TET H5 30 4.294 2.128 0.156 - 1TET H6 31 4.182 2.142 0.296 - 1TET H7 32 4.075 2.316 0.392 - 1TET H8 33 4.024 2.551 0.502 - 1TET H9 34 4.280 2.727 0.001 - 1TET H10 35 4.282 2.924 -0.131 - 1TET H11 36 4.094 3.108 -0.112 - 1TET H12 37 3.911 2.842 0.168 - 1TET H13 38 3.776 3.005 0.051 - 1TET H14 39 3.837 3.262 -0.032 - 1TET H15 40 3.783 3.201 0.209 - 1TET H16 41 3.960 3.199 0.198 - 1TET H17 42 3.870 3.067 0.274 - 1TET H18 43 3.831 2.714 0.475 - 1TET H19 44 3.778 2.915 0.597 - 2TET C23 45 3.807 3.130 -0.181 - 2TET O3 46 3.788 3.012 -0.217 - 2TET C24 47 3.771 3.238 -0.282 - 2TET C25 48 3.713 3.200 -0.402 - 2TET C26 49 3.667 3.292 -0.494 - 2TET C27 50 3.682 3.427 -0.465 - 2TET C28 51 3.635 3.524 -0.564 - 2TET C29 52 3.709 3.623 -0.631 - 2TET C30 53 3.645 3.715 -0.722 - 2TET C31 54 3.507 3.718 -0.739 - 2TET O4 55 3.437 3.806 -0.813 - 2TET C32 56 3.501 3.850 -0.936 - 2TET C33 57 3.435 3.619 -0.675 - 2TET C34 58 3.495 3.518 -0.594 - 2TET C35 59 3.854 3.613 -0.631 - 2TET C36 60 3.927 3.497 -0.645 - 2TET C37 61 4.066 3.493 -0.651 - 2TET C38 62 4.135 3.613 -0.653 - 2TET C39 63 4.068 3.736 -0.638 - 2TET C40 64 3.928 3.731 -0.621 - 2TET C41 65 4.145 3.868 -0.641 - 2TET N2 66 4.131 3.929 -0.509 - 2TET C42 67 4.087 3.957 -0.754 - 2TET C43 68 3.757 3.472 -0.357 - 2TET C44 69 3.792 3.376 -0.258 - 2TET H20 70 3.702 3.093 -0.417 - 2TET H21 71 3.620 3.257 -0.584 - 2TET H22 72 3.704 3.786 -0.778 - 2TET H23 73 3.558 3.769 -0.980 - 2TET H24 74 3.565 3.934 -0.907 - 2TET H25 75 3.428 3.876 -1.013 - 2TET H26 76 3.330 3.632 -0.699 - 2TET H27 77 3.430 3.441 -0.553 - 2TET H28 78 3.873 3.402 -0.651 - 2TET H29 79 4.113 3.396 -0.666 - 2TET H30 80 4.244 3.615 -0.656 - 2TET H31 81 3.864 3.820 -0.615 - 2TET H32 82 4.252 3.854 -0.659 - 2TET H33 83 4.085 3.869 -0.440 - 2TET H34 84 4.120 3.916 -0.850 - 2TET H35 85 4.114 4.062 -0.753 - 2TET H36 86 3.979 3.948 -0.751 - 2TET H37 87 3.776 3.574 -0.329 - 2TET H38 88 3.842 3.402 -0.165 - 3TET C45 89 4.208 4.035 -0.461 - 3TET O5 90 4.267 4.100 -0.546 - 3TET C46 91 4.221 4.066 -0.314 - 3TET C47 92 4.322 4.151 -0.262 - 3TET C48 93 4.338 4.179 -0.127 - 3TET C49 94 4.257 4.103 -0.035 - 3TET C50 95 4.268 4.126 0.108 - 3TET C51 96 4.288 4.027 0.206 - 3TET C52 97 4.311 4.061 0.345 - 3TET C53 98 4.314 4.191 0.385 - 3TET O6 99 4.330 4.225 0.520 - 3TET C54 100 4.361 4.361 0.553 - 3TET C55 101 4.293 4.292 0.287 - 3TET C56 102 4.272 4.257 0.153 - 3TET C57 103 4.283 3.886 0.177 - 3TET C58 104 4.384 3.835 0.100 - 3TET C59 105 4.394 3.697 0.076 - 3TET C60 106 4.297 3.612 0.128 - 3TET C61 107 4.186 3.664 0.195 - 3TET C62 108 4.178 3.799 0.223 - 3TET C63 109 4.070 3.572 0.221 - 3TET N3 110 3.949 3.631 0.166 - 3TET C64 111 4.063 3.536 0.368 - 3TET C65 112 4.150 4.020 -0.085 - 3TET C66 113 4.130 4.007 -0.223 - 3TET H39 114 4.390 4.189 -0.338 - 3TET H40 115 4.418 4.245 -0.100 - 3TET H41 116 4.331 3.979 0.413 - 3TET H42 117 4.269 4.420 0.555 - 3TET H43 118 4.429 4.403 0.478 - 3TET H44 119 4.407 4.364 0.652 - 3TET H45 120 4.306 4.399 0.304 - 3TET H46 121 4.250 4.335 0.080 - 3TET H47 122 4.462 3.902 0.062 - 3TET H48 123 4.474 3.650 0.020 - 3TET H49 124 4.299 3.505 0.111 - 3TET H50 125 4.098 3.844 0.283 - 3TET H51 126 4.084 3.478 0.167 - 3TET H52 127 3.935 3.732 0.173 - 3TET H53 128 4.009 3.616 0.419 - 3TET H54 129 4.166 3.537 0.406 - 3TET H55 130 4.018 3.438 0.383 - 3TET H56 131 4.080 3.964 -0.025 - 3TET H57 132 4.051 3.938 -0.251 - 4TET C67 133 3.853 3.567 0.090 - 4TET O7 134 3.845 3.445 0.090 - 4TET C68 135 3.769 3.650 0.008 - 4TET C69 136 3.654 3.604 -0.061 - 4TET C70 137 3.582 3.687 -0.146 - 4TET C71 138 3.615 3.815 -0.173 - 4TET C72 139 3.525 3.900 -0.259 - 4TET C73 140 3.486 4.027 -0.221 - 4TET C74 141 3.404 4.105 -0.309 - 4TET C75 142 3.370 4.064 -0.436 - 4TET O8 143 3.297 4.142 -0.516 - 4TET C76 144 3.231 4.083 -0.624 - 4TET C77 145 3.408 3.933 -0.467 - 4TET C78 146 3.481 3.851 -0.384 - 4TET C79 147 3.508 4.079 -0.085 - 4TET C80 148 3.543 4.217 -0.066 - 4TET C81 149 3.556 4.264 0.063 - 4TET C82 150 3.521 4.186 0.175 - 4TET C83 151 3.489 4.052 0.161 - 4TET C84 152 3.479 4.000 0.029 - 4TET C85 153 3.482 3.965 0.281 - 4TET N4 154 3.604 3.898 0.288 - 4TET C86 155 3.361 3.875 0.275 - 4TET C87 156 3.730 3.862 -0.116 - 4TET C88 157 3.801 3.785 -0.026 - 4TET H58 158 3.626 3.499 -0.051 - 4TET H59 159 3.496 3.650 -0.200 - 4TET H60 160 3.380 4.204 -0.274 - 4TET H61 161 3.307 4.051 -0.696 - 4TET H62 162 3.158 4.154 -0.668 - 4TET H63 163 3.172 3.995 -0.598 - 4TET H64 164 3.379 3.889 -0.562 - 4TET H65 165 3.520 3.755 -0.416 - 4TET H66 166 3.545 4.290 -0.145 - 4TET H67 167 3.575 4.370 0.077 - 4TET H68 168 3.532 4.226 0.275 - 4TET H69 169 3.442 3.900 0.011 - 4TET H70 170 3.473 4.028 0.369 - 4TET H71 171 3.610 3.811 0.236 - 4TET H72 172 3.343 3.825 0.371 - 4TET H73 173 3.368 3.798 0.197 - 4TET H74 174 3.275 3.937 0.251 - 4TET H75 175 3.752 3.967 -0.132 - 4TET H76 176 3.889 3.834 0.015 - 5CAP C89 177 3.997 3.355 0.694 - 5CAP O9 178 4.017 3.251 0.605 - 5CAP H77 179 4.069 3.438 0.687 - 5CAP H78 180 3.997 3.319 0.797 - 5CAP H79 181 3.903 3.410 0.682 - 6CAP C90 182 3.912 4.178 0.265 - 6CAP C91 183 3.857 4.144 0.397 - 6CAP C92 184 3.829 4.277 0.456 - 6CAP C93 185 3.979 4.086 0.488 - 6CAP O10 186 3.736 4.070 0.393 - 6CAP C94 187 3.729 3.952 0.323 - 6CAP O11 188 3.822 3.882 0.290 - 6CAP H80 189 3.832 4.222 0.206 - 6CAP H81 190 3.945 4.089 0.210 - 6CAP H82 191 3.989 4.255 0.267 - 6CAP H83 192 3.823 4.272 0.565 - 6CAP H84 193 3.735 4.319 0.419 - 6CAP H85 194 3.915 4.342 0.434 - 6CAP H86 195 3.941 4.066 0.589 - 6CAP H87 196 4.014 3.987 0.454 - 6CAP H88 197 4.069 4.148 0.483 - 4.35467 4.35467 4.35467 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288000.0 - 197 - 1TET C1 1 4.410 2.885 0.664 - 1TET O1 2 4.363 2.980 0.721 - 1TET C2 3 4.333 2.815 0.563 - 1TET C3 4 4.393 2.730 0.465 - 1TET C4 5 4.318 2.667 0.367 - 1TET C5 6 4.181 2.685 0.361 - 1TET C6 7 4.103 2.635 0.249 - 1TET C7 8 4.021 2.711 0.165 - 1TET C8 9 3.934 2.647 0.076 - 1TET C9 10 3.937 2.507 0.061 - 1TET O2 11 3.864 2.438 -0.033 - 1TET C10 12 3.777 2.494 -0.131 - 1TET C11 13 4.020 2.432 0.141 - 1TET C12 14 4.106 2.495 0.232 - 1TET C13 15 4.017 2.864 0.159 - 1TET C14 16 4.131 2.948 0.165 - 1TET C15 17 4.119 3.080 0.159 - 1TET C16 18 3.997 3.144 0.143 - 1TET C17 19 3.878 3.070 0.138 - 1TET C18 20 3.891 2.931 0.148 - 1TET C19 21 3.741 3.134 0.114 - 1TET N1 22 3.746 3.227 -0.001 - 1TET C20 23 3.693 3.211 0.235 - 1TET C21 24 4.123 2.757 0.462 - 1TET C22 25 4.194 2.824 0.559 - 1TET H1 26 4.499 2.707 0.476 - 1TET H2 27 4.364 2.601 0.293 - 1TET H3 28 3.862 2.702 0.017 - 1TET H4 29 3.751 2.415 -0.202 - 1TET H5 30 3.826 2.564 -0.198 - 1TET H6 31 3.688 2.543 -0.088 - 1TET H7 32 4.021 2.324 0.132 - 1TET H8 33 4.181 2.440 0.288 - 1TET H9 34 4.231 2.907 0.177 - 1TET H10 35 4.206 3.146 0.159 - 1TET H11 36 3.998 3.253 0.140 - 1TET H12 37 3.798 2.874 0.143 - 1TET H13 38 3.669 3.054 0.098 - 1TET H14 39 3.785 3.320 0.012 - 1TET H15 40 3.605 3.267 0.201 - 1TET H16 41 3.765 3.286 0.270 - 1TET H17 42 3.669 3.146 0.320 - 1TET H18 43 4.015 2.765 0.466 - 1TET H19 44 4.139 2.887 0.628 - 2TET C23 45 3.687 3.200 -0.121 - 2TET O3 46 3.621 3.090 -0.131 - 2TET C24 47 3.674 3.285 -0.240 - 2TET C25 48 3.589 3.249 -0.347 - 2TET C26 49 3.578 3.326 -0.458 - 2TET C27 50 3.656 3.443 -0.472 - 2TET C28 51 3.644 3.516 -0.593 - 2TET C29 52 3.758 3.576 -0.661 - 2TET C30 53 3.729 3.635 -0.784 - 2TET C31 54 3.596 3.659 -0.827 - 2TET O4 55 3.569 3.744 -0.936 - 2TET C32 56 3.446 3.719 -1.011 - 2TET C33 57 3.488 3.615 -0.751 - 2TET C34 58 3.510 3.537 -0.638 - 2TET C35 59 3.905 3.552 -0.627 - 2TET C36 60 3.950 3.427 -0.591 - 2TET C37 61 4.083 3.408 -0.565 - 2TET C38 62 4.176 3.516 -0.573 - 2TET C39 63 4.133 3.643 -0.621 - 2TET C40 64 3.995 3.664 -0.641 - 2TET C41 65 4.238 3.754 -0.630 - 2TET N2 66 4.236 3.827 -0.499 - 2TET C42 67 4.220 3.843 -0.752 - 2TET C43 68 3.747 3.477 -0.364 - 2TET C44 69 3.747 3.405 -0.249 - 2TET H20 70 3.529 3.158 -0.339 - 2TET H21 71 3.510 3.288 -0.533 - 2TET H22 72 3.807 3.676 -0.848 - 2TET H23 73 3.366 3.785 -0.974 - 2TET H24 74 3.409 3.617 -1.011 - 2TET H25 75 3.461 3.755 -1.113 - 2TET H26 76 3.388 3.648 -0.775 - 2TET H27 77 3.415 3.507 -0.597 - 2TET H28 78 3.882 3.342 -0.585 - 2TET H29 79 4.116 3.307 -0.540 - 2TET H30 80 4.280 3.492 -0.555 - 2TET H31 81 3.954 3.762 -0.660 - 2TET H32 82 4.337 3.710 -0.646 - 2TET H33 83 4.146 3.821 -0.451 - 2TET H34 84 4.312 3.897 -0.776 - 2TET H35 85 4.135 3.913 -0.749 - 2TET H36 86 4.204 3.772 -0.832 - 2TET H37 87 3.812 3.563 -0.371 - 2TET H38 88 3.820 3.417 -0.170 - 3TET C45 89 4.349 3.865 -0.430 - 3TET O5 90 4.455 3.866 -0.490 - 3TET C46 91 4.333 3.916 -0.292 - 3TET C47 92 4.440 3.975 -0.226 - 3TET C48 93 4.437 4.025 -0.098 - 3TET C49 94 4.316 4.020 -0.027 - 3TET C50 95 4.293 4.084 0.105 - 3TET C51 96 4.242 4.020 0.222 - 3TET C52 97 4.223 4.099 0.339 - 3TET C53 98 4.241 4.235 0.341 - 3TET O6 99 4.207 4.303 0.457 - 3TET C54 100 4.310 4.391 0.497 - 3TET C55 101 4.280 4.302 0.222 - 3TET C56 102 4.316 4.223 0.108 - 3TET C57 103 4.219 3.873 0.235 - 3TET C58 104 4.312 3.774 0.201 - 3TET C59 105 4.282 3.639 0.222 - 3TET C60 106 4.168 3.603 0.285 - 3TET C61 107 4.062 3.698 0.309 - 3TET C62 108 4.086 3.832 0.278 - 3TET C63 109 3.927 3.651 0.361 - 3TET N3 110 3.825 3.687 0.263 - 3TET C64 111 3.903 3.710 0.503 - 3TET C65 112 4.204 3.969 -0.093 - 3TET C66 113 4.212 3.914 -0.220 - 3TET H39 114 4.538 3.988 -0.272 - 3TET H40 115 4.528 4.061 -0.048 - 3TET H41 116 4.191 4.048 0.429 - 3TET H42 117 4.302 4.399 0.606 - 3TET H43 118 4.298 4.491 0.453 - 3TET H44 119 4.415 4.366 0.481 - 3TET H45 120 4.299 4.408 0.230 - 3TET H46 121 4.348 4.280 0.021 - 3TET H47 122 4.412 3.803 0.171 - 3TET H48 123 4.367 3.573 0.214 - 3TET H49 124 4.150 3.499 0.307 - 3TET H50 125 4.004 3.903 0.288 - 3TET H51 126 3.927 3.542 0.370 - 3TET H52 127 3.789 3.782 0.264 - 3TET H53 128 3.810 3.677 0.549 - 3TET H54 129 3.918 3.819 0.503 - 3TET H55 130 3.975 3.665 0.572 - 3TET H56 131 4.109 3.960 -0.041 - 3TET H57 132 4.125 3.877 -0.274 - 4TET C67 133 3.795 3.621 0.149 - 4TET O7 134 3.820 3.503 0.124 - 4TET C68 135 3.735 3.703 0.036 - 4TET C69 136 3.643 3.650 -0.053 - 4TET C70 137 3.589 3.723 -0.156 - 4TET C71 138 3.627 3.857 -0.178 - 4TET C72 139 3.566 3.935 -0.288 - 4TET C73 140 3.512 4.065 -0.275 - 4TET C74 141 3.444 4.122 -0.387 - 4TET C75 142 3.429 4.053 -0.507 - 4TET O8 143 3.357 4.125 -0.594 - 4TET C76 144 3.347 4.072 -0.726 - 4TET C77 145 3.480 3.924 -0.519 - 4TET C78 146 3.546 3.866 -0.410 - 4TET C79 147 3.510 4.137 -0.140 - 4TET C80 148 3.556 4.271 -0.134 - 4TET C81 149 3.563 4.331 -0.009 - 4TET C82 150 3.517 4.265 0.103 - 4TET C83 151 3.466 4.136 0.099 - 4TET C84 152 3.466 4.075 -0.021 - 4TET C85 153 3.433 4.069 0.228 - 4TET N4 154 3.541 3.984 0.277 - 4TET C86 155 3.301 3.990 0.216 - 4TET C87 156 3.718 3.914 -0.087 - 4TET C88 157 3.777 3.837 0.011 - 4TET H58 158 3.597 3.555 -0.025 - 4TET H59 159 3.520 3.669 -0.220 - 4TET H60 160 3.397 4.219 -0.380 - 4TET H61 161 3.306 4.149 -0.791 - 4TET H62 162 3.293 3.976 -0.727 - 4TET H63 163 3.449 4.053 -0.762 - 4TET H64 164 3.480 3.867 -0.611 - 4TET H65 165 3.594 3.769 -0.418 - 4TET H66 166 3.600 4.315 -0.223 - 4TET H67 167 3.604 4.431 -0.003 - 4TET H68 168 3.520 4.322 0.196 - 4TET H69 169 3.428 3.974 -0.016 - 4TET H70 170 3.407 4.150 0.296 - 4TET H71 171 3.542 3.889 0.239 - 4TET H72 172 3.295 3.917 0.134 - 4TET H73 173 3.224 4.064 0.194 - 4TET H74 174 3.279 3.930 0.305 - 4TET H75 175 3.746 4.019 -0.096 - 4TET H76 176 3.860 3.880 0.067 - 5CAP C89 177 4.601 2.901 0.798 - 5CAP O9 178 4.536 2.837 0.683 - 5CAP H77 179 4.702 2.862 0.816 - 5CAP H78 180 4.549 2.871 0.891 - 5CAP H79 181 4.599 3.011 0.795 - 6CAP C90 182 3.894 4.232 0.301 - 6CAP C91 183 3.779 4.226 0.409 - 6CAP C92 184 3.720 4.369 0.439 - 6CAP C93 185 3.845 4.168 0.537 - 6CAP O10 186 3.657 4.156 0.372 - 6CAP C94 187 3.655 4.031 0.328 - 6CAP O11 188 3.745 3.949 0.340 - 6CAP H80 189 3.977 4.296 0.335 - 6CAP H81 190 3.861 4.269 0.203 - 6CAP H82 191 3.938 4.135 0.275 - 6CAP H83 192 3.797 4.441 0.466 - 6CAP H84 193 3.643 4.361 0.516 - 6CAP H85 194 3.682 4.406 0.342 - 6CAP H86 195 3.766 4.145 0.609 - 6CAP H87 196 3.901 4.075 0.525 - 6CAP H88 197 3.907 4.242 0.587 - 4.34573 4.34573 4.34573 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292000.0 - 197 - 1TET C1 1 4.364 2.853 -0.320 - 1TET O1 2 4.436 2.758 -0.334 - 1TET C2 3 4.351 2.907 -0.183 - 1TET C3 4 4.389 2.834 -0.068 - 1TET C4 5 4.359 2.882 0.059 - 1TET C5 6 4.293 3.006 0.078 - 1TET C6 7 4.271 3.055 0.215 - 1TET C7 8 4.143 3.064 0.271 - 1TET C8 9 4.131 3.130 0.398 - 1TET C9 10 4.244 3.159 0.479 - 1TET O2 11 4.224 3.212 0.601 - 1TET C10 12 4.313 3.169 0.707 - 1TET C11 13 4.370 3.144 0.412 - 1TET C12 14 4.383 3.090 0.285 - 1TET C13 15 4.022 2.999 0.211 - 1TET C14 16 4.018 2.869 0.167 - 1TET C15 17 3.898 2.813 0.117 - 1TET C16 18 3.777 2.881 0.131 - 1TET C17 19 3.783 3.016 0.176 - 1TET C18 20 3.905 3.071 0.217 - 1TET C19 21 3.647 3.083 0.189 - 1TET N1 22 3.624 3.168 0.071 - 1TET C20 23 3.622 3.159 0.318 - 1TET C21 24 4.270 3.079 -0.036 - 1TET C22 25 4.298 3.040 -0.162 - 1TET H1 26 4.445 2.742 -0.077 - 1TET H2 27 4.385 2.819 0.143 - 1TET H3 28 4.032 3.142 0.443 - 1TET H4 29 4.399 3.234 0.721 - 1TET H5 30 4.345 3.065 0.702 - 1TET H6 31 4.252 3.168 0.797 - 1TET H7 32 4.465 3.171 0.456 - 1TET H8 33 4.480 3.085 0.238 - 1TET H9 34 4.107 2.809 0.185 - 1TET H10 35 3.890 2.709 0.087 - 1TET H11 36 3.679 2.842 0.108 - 1TET H12 37 3.909 3.174 0.252 - 1TET H13 38 3.575 3.001 0.191 - 1TET H14 39 3.671 3.258 0.070 - 1TET H15 40 3.528 3.215 0.313 - 1TET H16 41 3.702 3.230 0.339 - 1TET H17 42 3.615 3.091 0.403 - 1TET H18 43 4.224 3.178 -0.022 - 1TET H19 44 4.288 3.108 -0.245 - 2TET C23 45 3.547 3.139 -0.042 - 2TET O3 46 3.470 3.046 -0.040 - 2TET C24 47 3.532 3.226 -0.156 - 2TET C25 48 3.453 3.190 -0.270 - 2TET C26 49 3.438 3.280 -0.379 - 2TET C27 50 3.510 3.397 -0.382 - 2TET C28 51 3.507 3.483 -0.505 - 2TET C29 52 3.621 3.523 -0.581 - 2TET C30 53 3.600 3.602 -0.695 - 2TET C31 54 3.472 3.642 -0.731 - 2TET O4 55 3.465 3.724 -0.850 - 2TET C32 56 3.336 3.738 -0.913 - 2TET C33 57 3.364 3.599 -0.655 - 2TET C34 58 3.382 3.525 -0.543 - 2TET C35 59 3.758 3.479 -0.544 - 2TET C36 60 3.779 3.341 -0.506 - 2TET C37 61 3.910 3.295 -0.469 - 2TET C38 62 4.015 3.387 -0.477 - 2TET C39 63 3.999 3.515 -0.525 - 2TET C40 64 3.871 3.559 -0.555 - 2TET C41 65 4.110 3.612 -0.538 - 2TET N2 66 4.131 3.687 -0.412 - 2TET C42 67 4.095 3.705 -0.660 - 2TET C43 68 3.595 3.430 -0.277 - 2TET C44 69 3.607 3.347 -0.166 - 2TET H20 70 3.400 3.096 -0.285 - 2TET H21 71 3.381 3.253 -0.467 - 2TET H22 72 3.688 3.627 -0.753 - 2TET H23 73 3.276 3.647 -0.909 - 2TET H24 74 3.350 3.762 -1.019 - 2TET H25 75 3.278 3.818 -0.864 - 2TET H26 76 3.266 3.635 -0.688 - 2TET H27 77 3.299 3.496 -0.481 - 2TET H28 78 3.706 3.262 -0.493 - 2TET H29 79 3.927 3.195 -0.431 - 2TET H30 80 4.116 3.359 -0.447 - 2TET H31 81 3.858 3.666 -0.575 - 2TET H32 82 4.196 3.547 -0.562 - 2TET H33 83 4.045 3.700 -0.357 - 2TET H34 84 4.185 3.766 -0.672 - 2TET H35 85 4.010 3.775 -0.651 - 2TET H36 86 4.085 3.645 -0.751 - 2TET H37 87 3.641 3.528 -0.281 - 2TET H38 88 3.679 3.371 -0.088 - 3TET C45 89 4.254 3.705 -0.362 - 3TET O5 90 4.346 3.693 -0.437 - 3TET C46 91 4.271 3.755 -0.221 - 3TET C47 92 4.400 3.757 -0.163 - 3TET C48 93 4.409 3.796 -0.031 - 3TET C49 94 4.300 3.834 0.049 - 3TET C50 95 4.316 3.882 0.187 - 3TET C51 96 4.257 3.828 0.307 - 3TET C52 97 4.282 3.889 0.429 - 3TET C53 98 4.368 4.003 0.448 - 3TET O6 99 4.384 4.049 0.577 - 3TET C54 100 4.429 4.187 0.588 - 3TET C55 101 4.420 4.060 0.333 - 3TET C56 102 4.400 3.996 0.203 - 3TET C57 103 4.179 3.703 0.301 - 3TET C58 104 4.232 3.586 0.245 - 3TET C59 105 4.156 3.465 0.261 - 3TET C60 106 4.027 3.471 0.316 - 3TET C61 107 3.974 3.590 0.369 - 3TET C62 108 4.049 3.701 0.359 - 3TET C63 109 3.834 3.596 0.418 - 3TET N3 110 3.753 3.673 0.320 - 3TET C64 111 3.828 3.651 0.564 - 3TET C65 112 4.171 3.823 -0.008 - 3TET C66 113 4.153 3.785 -0.140 - 3TET H39 114 4.489 3.746 -0.226 - 3TET H40 115 4.507 3.805 0.014 - 3TET H41 116 4.229 3.853 0.516 - 3TET H42 117 4.357 4.257 0.545 - 3TET H43 118 4.533 4.197 0.552 - 3TET H44 119 4.426 4.212 0.694 - 3TET H45 120 4.483 4.149 0.336 - 3TET H46 121 4.446 4.039 0.114 - 3TET H47 122 4.325 3.581 0.190 - 3TET H48 123 4.199 3.374 0.221 - 3TET H49 124 3.961 3.385 0.304 - 3TET H50 125 4.016 3.792 0.407 - 3TET H51 126 3.799 3.492 0.429 - 3TET H52 127 3.751 3.775 0.320 - 3TET H53 128 3.847 3.758 0.562 - 3TET H54 129 3.894 3.602 0.636 - 3TET H55 130 3.725 3.636 0.599 - 3TET H56 131 4.082 3.851 0.048 - 3TET H57 132 4.052 3.795 -0.179 - 4TET C67 133 3.701 3.610 0.204 - 4TET O7 134 3.669 3.494 0.202 - 4TET C68 135 3.678 3.701 0.084 - 4TET C69 136 3.572 3.670 -0.007 - 4TET C70 137 3.546 3.753 -0.118 - 4TET C71 138 3.622 3.869 -0.140 - 4TET C72 139 3.581 3.948 -0.261 - 4TET C73 140 3.577 4.091 -0.263 - 4TET C74 141 3.544 4.162 -0.384 - 4TET C75 142 3.521 4.094 -0.499 - 4TET O8 143 3.481 4.172 -0.609 - 4TET C76 144 3.411 4.090 -0.709 - 4TET C77 145 3.518 3.953 -0.503 - 4TET C78 146 3.539 3.885 -0.382 - 4TET C79 147 3.607 4.173 -0.142 - 4TET C80 148 3.686 4.287 -0.159 - 4TET C81 149 3.714 4.376 -0.052 - 4TET C82 150 3.662 4.345 0.077 - 4TET C83 151 3.585 4.229 0.098 - 4TET C84 152 3.559 4.143 -0.011 - 4TET C85 153 3.532 4.204 0.239 - 4TET N4 154 3.587 4.077 0.287 - 4TET C86 155 3.384 4.190 0.240 - 4TET C87 156 3.726 3.894 -0.058 - 4TET C88 157 3.759 3.811 0.055 - 4TET H58 158 3.507 3.585 0.006 - 4TET H59 159 3.470 3.730 -0.191 - 4TET H60 160 3.537 4.270 -0.385 - 4TET H61 161 3.367 4.166 -0.775 - 4TET H62 162 3.324 4.030 -0.678 - 4TET H63 163 3.485 4.030 -0.763 - 4TET H64 164 3.499 3.905 -0.599 - 4TET H65 165 3.546 3.777 -0.393 - 4TET H66 166 3.731 4.306 -0.256 - 4TET H67 167 3.779 4.460 -0.073 - 4TET H68 168 3.692 4.414 0.155 - 4TET H69 169 3.508 4.048 0.004 - 4TET H70 170 3.564 4.283 0.308 - 4TET H71 171 3.534 3.993 0.265 - 4TET H72 172 3.340 4.281 0.199 - 4TET H73 173 3.350 4.168 0.342 - 4TET H74 174 3.352 4.107 0.177 - 4TET H75 175 3.791 3.979 -0.071 - 4TET H76 176 3.841 3.842 0.120 - 5CAP C89 177 4.298 2.853 -0.543 - 5CAP O9 178 4.330 2.930 -0.421 - 5CAP H77 179 4.295 2.745 -0.527 - 5CAP H78 180 4.377 2.870 -0.616 - 5CAP H79 181 4.198 2.883 -0.574 - 6CAP C90 182 3.994 4.097 0.249 - 6CAP C91 183 3.933 4.168 0.368 - 6CAP C92 184 3.988 4.312 0.364 - 6CAP C93 185 3.979 4.109 0.509 - 6CAP O10 186 3.789 4.183 0.348 - 6CAP C94 187 3.717 4.067 0.329 - 6CAP O11 188 3.743 3.954 0.368 - 6CAP H80 189 3.961 4.144 0.155 - 6CAP H81 190 3.971 3.990 0.252 - 6CAP H82 191 4.102 4.109 0.263 - 6CAP H83 192 3.935 4.382 0.298 - 6CAP H84 193 4.096 4.322 0.353 - 6CAP H85 194 3.964 4.349 0.464 - 6CAP H86 195 3.971 4.001 0.506 - 6CAP H87 196 4.082 4.143 0.527 - 6CAP H88 197 3.912 4.149 0.584 - 4.35079 4.35079 4.35079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296000.0 - 197 - 1TET C1 1 3.872 2.533 0.631 - 1TET O1 2 3.902 2.416 0.637 - 1TET C2 3 3.944 2.622 0.540 - 1TET C3 4 3.900 2.755 0.508 - 1TET C4 5 3.970 2.834 0.418 - 1TET C5 6 4.075 2.780 0.344 - 1TET C6 7 4.153 2.865 0.248 - 1TET C7 8 4.084 2.938 0.150 - 1TET C8 9 4.161 3.015 0.063 - 1TET C9 10 4.299 3.025 0.073 - 1TET O2 11 4.358 3.105 -0.019 - 1TET C10 12 4.472 3.182 0.020 - 1TET C11 13 4.362 2.955 0.174 - 1TET C12 14 4.289 2.874 0.263 - 1TET C13 15 3.942 2.935 0.136 - 1TET C14 16 3.874 2.811 0.122 - 1TET C15 17 3.731 2.807 0.119 - 1TET C16 18 3.659 2.925 0.121 - 1TET C17 19 3.723 3.054 0.135 - 1TET C18 20 3.866 3.053 0.135 - 1TET C19 21 3.645 3.186 0.132 - 1TET N1 22 3.673 3.250 -0.004 - 1TET C20 23 3.687 3.287 0.237 - 1TET C21 24 4.114 2.648 0.371 - 1TET C22 25 4.055 2.573 0.468 - 1TET H1 26 3.817 2.800 0.561 - 1TET H2 27 3.945 2.939 0.413 - 1TET H3 28 4.116 3.069 -0.020 - 1TET H4 29 4.466 3.231 0.118 - 1TET H5 30 4.492 3.266 -0.047 - 1TET H6 31 4.553 3.109 0.023 - 1TET H7 32 4.469 2.960 0.188 - 1TET H8 33 4.347 2.834 0.346 - 1TET H9 34 3.932 2.719 0.122 - 1TET H10 35 3.677 2.713 0.116 - 1TET H11 36 3.551 2.914 0.119 - 1TET H12 37 3.915 3.149 0.125 - 1TET H13 38 3.540 3.167 0.159 - 1TET H14 39 3.766 3.289 -0.015 - 1TET H15 40 3.661 3.245 0.335 - 1TET H16 41 3.629 3.379 0.224 - 1TET H17 42 3.791 3.321 0.238 - 1TET H18 43 4.197 2.606 0.316 - 1TET H19 44 4.082 2.468 0.482 - 2TET C23 45 3.575 3.271 -0.102 - 2TET O3 46 3.463 3.225 -0.079 - 2TET C24 47 3.605 3.339 -0.228 - 2TET C25 48 3.722 3.415 -0.250 - 2TET C26 49 3.744 3.476 -0.374 - 2TET C27 50 3.650 3.477 -0.483 - 2TET C28 51 3.676 3.535 -0.614 - 2TET C29 52 3.800 3.526 -0.687 - 2TET C30 53 3.806 3.589 -0.813 - 2TET C31 54 3.692 3.652 -0.874 - 2TET O4 55 3.717 3.689 -1.002 - 2TET C32 56 3.600 3.702 -1.076 - 2TET C33 57 3.575 3.661 -0.801 - 2TET C34 58 3.568 3.607 -0.677 - 2TET C35 59 3.913 3.448 -0.632 - 2TET C36 60 3.901 3.314 -0.589 - 2TET C37 61 4.015 3.241 -0.549 - 2TET C38 62 4.135 3.301 -0.556 - 2TET C39 63 4.152 3.431 -0.609 - 2TET C40 64 4.037 3.507 -0.643 - 2TET C41 65 4.289 3.499 -0.610 - 2TET N2 66 4.294 3.614 -0.518 - 2TET C42 67 4.307 3.553 -0.751 - 2TET C43 68 3.528 3.407 -0.454 - 2TET C44 69 3.509 3.342 -0.334 - 2TET H20 70 3.808 3.423 -0.185 - 2TET H21 71 3.836 3.533 -0.388 - 2TET H22 72 3.899 3.587 -0.869 - 2TET H23 73 3.540 3.789 -1.047 - 2TET H24 74 3.550 3.606 -1.084 - 2TET H25 75 3.636 3.731 -1.175 - 2TET H26 76 3.484 3.704 -0.841 - 2TET H27 77 3.473 3.606 -0.625 - 2TET H28 78 3.806 3.263 -0.597 - 2TET H29 79 4.001 3.139 -0.516 - 2TET H30 80 4.222 3.242 -0.527 - 2TET H31 81 4.043 3.610 -0.674 - 2TET H32 82 4.367 3.426 -0.585 - 2TET H33 83 4.210 3.627 -0.462 - 2TET H34 84 4.410 3.586 -0.769 - 2TET H35 85 4.235 3.629 -0.783 - 2TET H36 86 4.308 3.461 -0.812 - 2TET H37 87 3.449 3.412 -0.527 - 2TET H38 88 3.413 3.298 -0.311 - 3TET C45 89 4.407 3.696 -0.496 - 3TET O5 90 4.510 3.673 -0.559 - 3TET C46 91 4.391 3.811 -0.405 - 3TET C47 92 4.273 3.838 -0.332 - 3TET C48 93 4.274 3.935 -0.233 - 3TET C49 94 4.388 4.008 -0.200 - 3TET C50 95 4.389 4.099 -0.080 - 3TET C51 96 4.338 4.059 0.042 - 3TET C52 97 4.307 4.153 0.143 - 3TET C53 98 4.329 4.291 0.128 - 3TET O6 99 4.306 4.375 0.228 - 3TET C54 100 4.409 4.465 0.271 - 3TET C55 101 4.392 4.331 0.006 - 3TET C56 102 4.420 4.234 -0.090 - 3TET C57 103 4.321 3.921 0.089 - 3TET C58 104 4.414 3.823 0.053 - 3TET C59 105 4.409 3.692 0.088 - 3TET C60 106 4.300 3.646 0.167 - 3TET C61 107 4.194 3.735 0.205 - 3TET C62 108 4.206 3.870 0.156 - 3TET C63 109 4.081 3.694 0.294 - 3TET N3 110 3.948 3.724 0.246 - 3TET C64 111 4.097 3.753 0.437 - 3TET C65 112 4.498 3.989 -0.281 - 3TET C66 113 4.498 3.894 -0.383 - 3TET H39 114 4.183 3.783 -0.355 - 3TET H40 115 4.183 3.947 -0.175 - 3TET H41 116 4.274 4.113 0.238 - 3TET H42 117 4.509 4.420 0.270 - 3TET H43 118 4.386 4.492 0.374 - 3TET H44 119 4.404 4.558 0.213 - 3TET H45 120 4.415 4.437 -0.005 - 3TET H46 121 4.460 4.278 -0.180 - 3TET H47 122 4.501 3.857 -0.003 - 3TET H48 123 4.478 3.621 0.044 - 3TET H49 124 4.296 3.542 0.196 - 3TET H50 125 4.129 3.939 0.191 - 3TET H51 126 4.090 3.586 0.310 - 3TET H52 127 3.900 3.803 0.287 - 3TET H53 128 4.073 3.859 0.425 - 3TET H54 129 4.196 3.743 0.482 - 3TET H55 130 4.024 3.701 0.499 - 3TET H56 131 4.590 4.043 -0.264 - 3TET H57 132 4.590 3.870 -0.436 - 4TET C67 133 3.886 3.663 0.138 - 4TET O7 134 3.923 3.555 0.103 - 4TET C68 135 3.780 3.732 0.064 - 4TET C69 136 3.778 3.872 0.047 - 4TET C70 137 3.683 3.935 -0.034 - 4TET C71 138 3.586 3.866 -0.091 - 4TET C72 139 3.490 3.934 -0.180 - 4TET C73 140 3.423 4.054 -0.142 - 4TET C74 141 3.346 4.118 -0.240 - 4TET C75 142 3.330 4.064 -0.370 - 4TET O8 143 3.246 4.109 -0.467 - 4TET C76 144 3.145 4.203 -0.425 - 4TET C77 145 3.393 3.947 -0.400 - 4TET C78 146 3.473 3.879 -0.310 - 4TET C79 147 3.434 4.117 -0.008 - 4TET C80 148 3.445 4.256 0.000 - 4TET C81 149 3.457 4.323 0.126 - 4TET C82 150 3.467 4.249 0.242 - 4TET C83 151 3.452 4.114 0.232 - 4TET C84 152 3.435 4.044 0.110 - 4TET C85 153 3.460 4.032 0.360 - 4TET N4 154 3.587 3.955 0.366 - 4TET C86 155 3.337 3.925 0.362 - 4TET C87 156 3.578 3.724 -0.071 - 4TET C88 157 3.679 3.658 -0.004 - 4TET H58 158 3.865 3.931 0.072 - 4TET H59 159 3.700 4.042 -0.045 - 4TET H60 160 3.285 4.205 -0.219 - 4TET H61 161 3.188 4.288 -0.371 - 4TET H62 162 3.063 4.153 -0.373 - 4TET H63 163 3.101 4.247 -0.515 - 4TET H64 164 3.380 3.902 -0.497 - 4TET H65 165 3.527 3.792 -0.346 - 4TET H66 166 3.445 4.318 -0.089 - 4TET H67 167 3.470 4.431 0.126 - 4TET H68 168 3.469 4.299 0.338 - 4TET H69 169 3.417 3.937 0.108 - 4TET H70 170 3.452 4.094 0.450 - 4TET H71 171 3.581 3.853 0.355 - 4TET H72 172 3.243 3.977 0.346 - 4TET H73 173 3.335 3.870 0.457 - 4TET H74 174 3.343 3.849 0.283 - 4TET H75 175 3.506 3.661 -0.122 - 4TET H76 176 3.659 3.550 0.001 - 5CAP C89 177 3.685 2.522 0.777 - 5CAP O9 178 3.763 2.587 0.680 - 5CAP H77 179 3.747 2.491 0.862 - 5CAP H78 180 3.644 2.430 0.733 - 5CAP H79 181 3.604 2.583 0.818 - 6CAP C90 182 3.850 4.305 0.535 - 6CAP C91 183 3.868 4.168 0.480 - 6CAP C92 184 3.946 4.084 0.595 - 6CAP C93 185 3.964 4.168 0.351 - 6CAP O10 186 3.730 4.120 0.455 - 6CAP C94 187 3.711 4.004 0.401 - 6CAP O11 188 3.794 3.919 0.386 - 6CAP H80 189 3.938 4.347 0.586 - 6CAP H81 190 3.773 4.303 0.613 - 6CAP H82 191 3.809 4.373 0.460 - 6CAP H83 192 4.029 4.144 0.634 - 6CAP H84 193 3.975 3.981 0.575 - 6CAP H85 194 3.873 4.077 0.676 - 6CAP H86 195 3.917 4.230 0.275 - 6CAP H87 196 4.067 4.197 0.380 - 6CAP H88 197 3.975 4.070 0.304 - 4.33801 4.33801 4.33801 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298000.0 - 197 - 1TET C1 1 3.780 2.980 0.630 - 1TET O1 2 3.731 2.869 0.626 - 1TET C2 3 3.895 3.004 0.537 - 1TET C3 4 3.957 2.907 0.462 - 1TET C4 5 4.070 2.932 0.382 - 1TET C5 6 4.122 3.058 0.378 - 1TET C6 7 4.232 3.083 0.280 - 1TET C7 8 4.219 3.063 0.144 - 1TET C8 9 4.325 3.095 0.064 - 1TET C9 10 4.440 3.143 0.110 - 1TET O2 11 4.539 3.175 0.022 - 1TET C10 12 4.612 3.059 -0.032 - 1TET C11 13 4.455 3.172 0.240 - 1TET C12 14 4.352 3.141 0.327 - 1TET C13 15 4.105 3.007 0.085 - 1TET C14 16 4.119 2.888 0.003 - 1TET C15 17 4.007 2.824 -0.043 - 1TET C16 18 3.879 2.879 -0.016 - 1TET C17 19 3.865 2.993 0.058 - 1TET C18 20 3.979 3.061 0.101 - 1TET C19 21 3.725 3.051 0.077 - 1TET N1 22 3.702 3.146 -0.035 - 1TET C20 23 3.700 3.122 0.209 - 1TET C21 24 4.060 3.159 0.452 - 1TET C22 25 3.946 3.139 0.525 - 1TET H1 26 3.924 2.805 0.468 - 1TET H2 27 4.128 2.856 0.332 - 1TET H3 28 4.317 3.090 -0.045 - 1TET H4 29 4.542 2.985 -0.072 - 1TET H5 30 4.677 3.008 0.038 - 1TET H6 31 4.669 3.092 -0.120 - 1TET H7 32 4.549 3.220 0.266 - 1TET H8 33 4.373 3.153 0.433 - 1TET H9 34 4.219 2.851 -0.014 - 1TET H10 35 4.017 2.738 -0.107 - 1TET H11 36 3.791 2.824 -0.046 - 1TET H12 37 3.971 3.145 0.170 - 1TET H13 38 3.656 2.965 0.083 - 1TET H14 39 3.738 3.241 -0.029 - 1TET H15 40 3.771 3.204 0.220 - 1TET H16 41 3.712 3.053 0.293 - 1TET H17 42 3.600 3.167 0.213 - 1TET H18 43 4.105 3.258 0.452 - 1TET H19 44 3.893 3.216 0.580 - 2TET C23 45 3.616 3.126 -0.140 - 2TET O3 46 3.539 3.032 -0.140 - 2TET C24 47 3.614 3.219 -0.253 - 2TET C25 48 3.517 3.198 -0.363 - 2TET C26 49 3.510 3.287 -0.470 - 2TET C27 50 3.591 3.402 -0.476 - 2TET C28 51 3.585 3.505 -0.583 - 2TET C29 52 3.698 3.553 -0.657 - 2TET C30 53 3.679 3.656 -0.751 - 2TET C31 54 3.550 3.707 -0.779 - 2TET O4 55 3.543 3.813 -0.872 - 2TET C32 56 3.424 3.888 -0.900 - 2TET C33 57 3.448 3.660 -0.701 - 2TET C34 58 3.457 3.553 -0.615 - 2TET C35 59 3.837 3.499 -0.639 - 2TET C36 60 3.861 3.364 -0.618 - 2TET C37 61 3.986 3.319 -0.593 - 2TET C38 62 4.100 3.402 -0.600 - 2TET C39 63 4.082 3.539 -0.623 - 2TET C40 64 3.953 3.589 -0.637 - 2TET C41 65 4.201 3.634 -0.631 - 2TET N2 66 4.215 3.709 -0.502 - 2TET C42 67 4.192 3.729 -0.750 - 2TET C43 68 3.688 3.421 -0.371 - 2TET C44 69 3.698 3.327 -0.273 - 2TET H20 70 3.444 3.117 -0.361 - 2TET H21 71 3.435 3.271 -0.546 - 2TET H22 72 3.759 3.692 -0.813 - 2TET H23 73 3.403 3.946 -0.808 - 2TET H24 74 3.340 3.824 -0.925 - 2TET H25 75 3.436 3.957 -0.984 - 2TET H26 76 3.347 3.699 -0.716 - 2TET H27 77 3.369 3.518 -0.563 - 2TET H28 78 3.780 3.292 -0.625 - 2TET H29 79 4.003 3.219 -0.552 - 2TET H30 80 4.201 3.365 -0.582 - 2TET H31 81 3.936 3.695 -0.649 - 2TET H32 82 4.284 3.567 -0.647 - 2TET H33 83 4.136 3.760 -0.464 - 2TET H34 84 4.135 3.820 -0.724 - 2TET H35 85 4.143 3.690 -0.840 - 2TET H36 86 4.294 3.761 -0.773 - 2TET H37 87 3.757 3.506 -0.368 - 2TET H38 88 3.771 3.347 -0.196 - 3TET C45 89 4.338 3.726 -0.443 - 3TET O5 90 4.440 3.692 -0.504 - 3TET C46 91 4.341 3.782 -0.306 - 3TET C47 92 4.229 3.796 -0.221 - 3TET C48 93 4.235 3.845 -0.091 - 3TET C49 94 4.361 3.889 -0.041 - 3TET C50 95 4.365 3.940 0.091 - 3TET C51 96 4.326 3.865 0.206 - 3TET C52 97 4.342 3.914 0.336 - 3TET C53 98 4.387 4.048 0.356 - 3TET O6 99 4.389 4.091 0.488 - 3TET C54 100 4.389 4.227 0.514 - 3TET C55 101 4.431 4.118 0.245 - 3TET C56 102 4.418 4.067 0.115 - 3TET C57 103 4.275 3.726 0.190 - 3TET C58 104 4.351 3.623 0.127 - 3TET C59 105 4.307 3.495 0.115 - 3TET C60 106 4.182 3.459 0.164 - 3TET C61 107 4.101 3.556 0.225 - 3TET C62 108 4.145 3.685 0.242 - 3TET C63 109 3.959 3.519 0.269 - 3TET N3 110 3.862 3.602 0.196 - 3TET C64 111 3.937 3.533 0.422 - 3TET C65 112 4.478 3.866 -0.111 - 3TET C66 113 4.464 3.815 -0.241 - 3TET H39 114 4.127 3.772 -0.254 - 3TET H40 115 4.143 3.851 -0.034 - 3TET H41 116 4.304 3.852 0.416 - 3TET H42 117 4.319 4.279 0.447 - 3TET H43 118 4.489 4.268 0.495 - 3TET H44 119 4.361 4.258 0.615 - 3TET H45 120 4.471 4.219 0.247 - 3TET H46 121 4.449 4.122 0.026 - 3TET H47 122 4.450 3.645 0.084 - 3TET H48 123 4.379 3.426 0.075 - 3TET H49 124 4.144 3.359 0.142 - 3TET H50 125 4.082 3.766 0.277 - 3TET H51 126 3.948 3.412 0.247 - 3TET H52 127 3.875 3.701 0.214 - 3TET H53 128 3.962 3.635 0.452 - 3TET H54 129 3.994 3.458 0.479 - 3TET H55 130 3.834 3.503 0.443 - 3TET H56 131 4.575 3.889 -0.067 - 3TET H57 132 4.554 3.821 -0.302 - 4TET C67 133 3.786 3.556 0.093 - 4TET O7 134 3.773 3.432 0.079 - 4TET C68 135 3.707 3.642 0.008 - 4TET C69 136 3.582 3.599 -0.042 - 4TET C70 137 3.501 3.682 -0.125 - 4TET C71 138 3.546 3.811 -0.159 - 4TET C72 139 3.465 3.896 -0.244 - 4TET C73 140 3.440 4.038 -0.220 - 4TET C74 141 3.356 4.106 -0.312 - 4TET C75 142 3.310 4.051 -0.430 - 4TET O8 143 3.240 4.122 -0.524 - 4TET C76 144 3.316 4.230 -0.576 - 4TET C77 145 3.342 3.916 -0.453 - 4TET C78 146 3.415 3.839 -0.361 - 4TET C79 147 3.484 4.112 -0.102 - 4TET C80 148 3.542 4.232 -0.123 - 4TET C81 149 3.583 4.314 -0.016 - 4TET C82 150 3.570 4.265 0.113 - 4TET C83 151 3.522 4.142 0.139 - 4TET C84 152 3.472 4.069 0.028 - 4TET C85 153 3.528 4.077 0.281 - 4TET N4 154 3.617 3.964 0.282 - 4TET C86 155 3.387 4.033 0.327 - 4TET C87 156 3.669 3.853 -0.110 - 4TET C88 157 3.751 3.769 -0.031 - 4TET H58 158 3.543 3.502 -0.012 - 4TET H59 159 3.409 3.635 -0.155 - 4TET H60 160 3.334 4.211 -0.293 - 4TET H61 161 3.363 4.287 -0.495 - 4TET H62 162 3.245 4.296 -0.626 - 4TET H63 163 3.391 4.192 -0.646 - 4TET H64 164 3.309 3.859 -0.540 - 4TET H65 165 3.422 3.732 -0.380 - 4TET H66 166 3.543 4.274 -0.223 - 4TET H67 167 3.623 4.413 -0.032 - 4TET H68 168 3.590 4.329 0.198 - 4TET H69 169 3.431 3.970 0.049 - 4TET H70 170 3.564 4.150 0.354 - 4TET H71 171 3.593 3.878 0.232 - 4TET H72 172 3.393 3.996 0.430 - 4TET H73 173 3.340 3.954 0.268 - 4TET H74 174 3.324 4.122 0.317 - 4TET H75 175 3.707 3.952 -0.136 - 4TET H76 176 3.848 3.806 -0.001 - 5CAP C89 177 3.663 3.042 0.827 - 5CAP O9 178 3.765 3.069 0.734 - 5CAP H77 179 3.683 2.951 0.884 - 5CAP H78 180 3.568 3.026 0.774 - 5CAP H79 181 3.647 3.131 0.888 - 6CAP C90 182 3.938 4.245 0.474 - 6CAP C91 183 3.938 4.116 0.395 - 6CAP C92 184 3.992 4.003 0.489 - 6CAP C93 185 4.036 4.129 0.281 - 6CAP O10 186 3.801 4.096 0.351 - 6CAP C94 187 3.752 3.973 0.312 - 6CAP O11 188 3.812 3.870 0.293 - 6CAP H80 189 3.883 4.230 0.567 - 6CAP H81 190 3.888 4.324 0.416 - 6CAP H82 191 4.038 4.278 0.501 - 6CAP H83 192 4.043 3.921 0.437 - 6CAP H84 193 3.908 3.959 0.542 - 6CAP H85 194 4.062 4.038 0.566 - 6CAP H86 195 4.137 4.150 0.318 - 6CAP H87 196 4.031 4.039 0.220 - 6CAP H88 197 4.005 4.213 0.218 - 4.34723 4.34723 4.34723 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 40000.0 - 197 - 1TET C1 1 4.308 2.875 0.722 - 1TET O1 2 4.253 2.977 0.770 - 1TET C2 3 4.252 2.814 0.600 - 1TET C3 4 4.124 2.851 0.552 - 1TET C4 5 4.081 2.804 0.428 - 1TET C5 6 4.167 2.721 0.349 - 1TET C6 7 4.123 2.666 0.221 - 1TET C7 8 4.052 2.739 0.125 - 1TET C8 9 4.023 2.688 0.000 - 1TET C9 10 4.054 2.559 -0.039 - 1TET O2 11 4.016 2.514 -0.158 - 1TET C10 12 4.080 2.400 -0.222 - 1TET C11 13 4.131 2.482 0.054 - 1TET C12 14 4.158 2.537 0.180 - 1TET C13 15 4.020 2.888 0.145 - 1TET C14 16 4.118 2.984 0.174 - 1TET C15 17 4.086 3.117 0.188 - 1TET C16 18 3.955 3.157 0.175 - 1TET C17 19 3.860 3.068 0.146 - 1TET C18 20 3.892 2.934 0.127 - 1TET C19 21 3.719 3.115 0.125 - 1TET N1 22 3.708 3.218 0.025 - 1TET C20 23 3.653 3.167 0.251 - 1TET C21 24 4.292 2.685 0.402 - 1TET C22 25 4.333 2.731 0.525 - 1TET H1 26 4.063 2.926 0.600 - 1TET H2 27 3.980 2.826 0.396 - 1TET H3 28 3.957 2.742 -0.067 - 1TET H4 29 4.066 2.407 -0.330 - 1TET H5 30 4.043 2.301 -0.195 - 1TET H6 31 4.188 2.396 -0.199 - 1TET H7 32 4.155 2.377 0.042 - 1TET H8 33 4.191 2.472 0.260 - 1TET H9 34 4.224 2.959 0.181 - 1TET H10 35 4.155 3.198 0.209 - 1TET H11 36 3.923 3.260 0.183 - 1TET H12 37 3.811 2.864 0.109 - 1TET H13 38 3.657 3.029 0.097 - 1TET H14 39 3.752 3.307 0.049 - 1TET H15 40 3.547 3.182 0.228 - 1TET H16 41 3.689 3.264 0.287 - 1TET H17 42 3.653 3.088 0.325 - 1TET H18 43 4.367 2.633 0.344 - 1TET H19 44 4.429 2.691 0.558 - 2TET C23 45 3.638 3.207 -0.101 - 2TET O3 46 3.573 3.102 -0.119 - 2TET C24 47 3.650 3.308 -0.201 - 2TET C25 48 3.745 3.410 -0.205 - 2TET C26 49 3.761 3.492 -0.324 - 2TET C27 50 3.679 3.478 -0.437 - 2TET C28 51 3.698 3.555 -0.565 - 2TET C29 52 3.823 3.578 -0.632 - 2TET C30 53 3.813 3.658 -0.758 - 2TET C31 54 3.696 3.718 -0.808 - 2TET O4 55 3.694 3.796 -0.921 - 2TET C32 56 3.587 3.889 -0.932 - 2TET C33 57 3.581 3.692 -0.736 - 2TET C34 58 3.582 3.613 -0.619 - 2TET C35 59 3.957 3.521 -0.585 - 2TET C36 60 3.971 3.384 -0.547 - 2TET C37 61 4.101 3.339 -0.510 - 2TET C38 62 4.212 3.423 -0.528 - 2TET C39 63 4.197 3.560 -0.562 - 2TET C40 64 4.068 3.603 -0.590 - 2TET C41 65 4.320 3.647 -0.582 - 2TET N2 66 4.300 3.755 -0.488 - 2TET C42 67 4.337 3.690 -0.728 - 2TET C43 68 3.567 3.390 -0.420 - 2TET C44 69 3.556 3.308 -0.311 - 2TET H20 70 3.812 3.423 -0.122 - 2TET H21 71 3.845 3.561 -0.329 - 2TET H22 72 3.901 3.670 -0.821 - 2TET H23 73 3.564 3.946 -0.841 - 2TET H24 74 3.494 3.836 -0.955 - 2TET H25 75 3.601 3.956 -1.018 - 2TET H26 76 3.488 3.729 -0.775 - 2TET H27 77 3.487 3.600 -0.570 - 2TET H28 78 3.888 3.314 -0.536 - 2TET H29 79 4.105 3.243 -0.461 - 2TET H30 80 4.310 3.381 -0.503 - 2TET H31 81 4.055 3.707 -0.619 - 2TET H32 82 4.405 3.587 -0.548 - 2TET H33 83 4.207 3.761 -0.447 - 2TET H34 84 4.440 3.724 -0.743 - 2TET H35 85 4.273 3.774 -0.755 - 2TET H36 86 4.314 3.603 -0.791 - 2TET H37 87 3.502 3.374 -0.505 - 2TET H38 88 3.473 3.239 -0.299 - 3TET C45 89 4.399 3.828 -0.421 - 3TET O5 90 4.517 3.814 -0.462 - 3TET C46 91 4.378 3.895 -0.290 - 3TET C47 92 4.249 3.906 -0.237 - 3TET C48 93 4.234 3.967 -0.116 - 3TET C49 94 4.337 4.023 -0.041 - 3TET C50 95 4.317 4.085 0.091 - 3TET C51 96 4.268 4.006 0.199 - 3TET C52 97 4.237 4.075 0.319 - 3TET C53 98 4.260 4.215 0.333 - 3TET O6 99 4.240 4.262 0.457 - 3TET C54 100 4.250 4.402 0.480 - 3TET C55 101 4.327 4.287 0.232 - 3TET C56 102 4.348 4.222 0.110 - 3TET C57 103 4.241 3.866 0.191 - 3TET C58 104 4.338 3.776 0.159 - 3TET C59 105 4.311 3.637 0.148 - 3TET C60 106 4.181 3.584 0.187 - 3TET C61 107 4.078 3.676 0.220 - 3TET C62 108 4.112 3.812 0.221 - 3TET C63 109 3.944 3.633 0.275 - 3TET N3 110 3.848 3.694 0.183 - 3TET C64 111 3.920 3.694 0.411 - 3TET C65 112 4.462 4.019 -0.093 - 3TET C66 113 4.485 3.953 -0.215 - 3TET H39 114 4.159 3.868 -0.285 - 3TET H40 115 4.134 3.963 -0.073 - 3TET H41 116 4.191 4.021 0.400 - 3TET H42 117 4.194 4.417 0.573 - 3TET H43 118 4.194 4.459 0.406 - 3TET H44 119 4.352 4.438 0.493 - 3TET H45 120 4.359 4.391 0.241 - 3TET H46 121 4.391 4.277 0.027 - 3TET H47 122 4.436 3.817 0.135 - 3TET H48 123 4.389 3.561 0.133 - 3TET H49 124 4.168 3.476 0.192 - 3TET H50 125 4.032 3.882 0.243 - 3TET H51 126 3.939 3.524 0.276 - 3TET H52 127 3.818 3.787 0.213 - 3TET H53 128 3.911 3.803 0.407 - 3TET H54 129 3.994 3.666 0.485 - 3TET H55 130 3.831 3.642 0.450 - 3TET H56 131 4.544 4.072 -0.048 - 3TET H57 132 4.585 3.933 -0.249 - 4TET C67 133 3.748 3.626 0.115 - 4TET O7 134 3.731 3.506 0.126 - 4TET C68 135 3.657 3.694 0.022 - 4TET C69 136 3.539 3.644 -0.020 - 4TET C70 137 3.466 3.705 -0.119 - 4TET C71 138 3.502 3.831 -0.166 - 4TET C72 139 3.433 3.897 -0.271 - 4TET C73 140 3.400 4.036 -0.272 - 4TET C74 141 3.337 4.088 -0.381 - 4TET C75 142 3.306 4.014 -0.496 - 4TET O8 143 3.229 4.047 -0.602 - 4TET C76 144 3.151 4.165 -0.597 - 4TET C77 145 3.348 3.882 -0.498 - 4TET C78 146 3.403 3.822 -0.387 - 4TET C79 147 3.423 4.125 -0.158 - 4TET C80 148 3.476 4.250 -0.178 - 4TET C81 149 3.495 4.344 -0.081 - 4TET C82 150 3.470 4.315 0.055 - 4TET C83 151 3.425 4.182 0.082 - 4TET C84 152 3.400 4.089 -0.024 - 4TET C85 153 3.420 4.134 0.228 - 4TET N4 154 3.522 4.030 0.250 - 4TET C86 155 3.283 4.077 0.268 - 4TET C87 156 3.623 3.884 -0.127 - 4TET C88 157 3.697 3.823 -0.029 - 4TET H58 158 3.500 3.552 0.022 - 4TET H59 159 3.380 3.651 -0.155 - 4TET H60 160 3.299 4.190 -0.371 - 4TET H61 161 3.106 4.188 -0.693 - 4TET H62 162 3.215 4.253 -0.582 - 4TET H63 163 3.071 4.161 -0.522 - 4TET H64 164 3.321 3.819 -0.582 - 4TET H65 165 3.419 3.715 -0.385 - 4TET H66 166 3.504 4.282 -0.279 - 4TET H67 167 3.536 4.442 -0.101 - 4TET H68 168 3.501 4.378 0.138 - 4TET H69 169 3.355 3.992 -0.006 - 4TET H70 170 3.442 4.219 0.294 - 4TET H71 171 3.508 3.943 0.200 - 4TET H72 172 3.279 3.982 0.214 - 4TET H73 173 3.209 4.144 0.224 - 4TET H74 174 3.266 4.063 0.375 - 4TET H75 175 3.656 3.982 -0.161 - 4TET H76 176 3.785 3.877 0.006 - 5CAP C89 177 4.473 2.881 0.894 - 5CAP O9 178 4.420 2.821 0.769 - 5CAP H77 179 4.543 2.811 0.940 - 5CAP H78 180 4.398 2.921 0.964 - 5CAP H79 181 4.540 2.961 0.865 - 6CAP C90 182 3.904 4.116 0.452 - 6CAP C91 183 3.813 4.217 0.385 - 6CAP C92 184 3.883 4.255 0.248 - 6CAP C93 185 3.797 4.341 0.470 - 6CAP O10 186 3.678 4.170 0.366 - 6CAP C94 187 3.653 4.047 0.298 - 6CAP O11 188 3.738 3.972 0.259 - 6CAP H80 189 3.946 4.040 0.387 - 6CAP H81 190 3.848 4.067 0.533 - 6CAP H82 191 3.987 4.166 0.504 - 6CAP H83 192 3.904 4.168 0.186 - 6CAP H84 193 3.977 4.307 0.273 - 6CAP H85 194 3.813 4.326 0.203 - 6CAP H86 195 3.769 4.312 0.571 - 6CAP H87 196 3.886 4.405 0.466 - 6CAP H88 197 3.716 4.399 0.425 - 4.33012 4.33012 4.33012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 44000.0 - 197 - 1TET C1 1 4.472 3.023 0.611 - 1TET O1 2 4.417 3.093 0.698 - 1TET C2 3 4.392 2.937 0.523 - 1TET C3 4 4.246 2.946 0.522 - 1TET C4 5 4.165 2.872 0.432 - 1TET C5 6 4.224 2.770 0.351 - 1TET C6 7 4.145 2.683 0.260 - 1TET C7 8 4.052 2.736 0.162 - 1TET C8 9 3.978 2.644 0.085 - 1TET C9 10 4.000 2.509 0.088 - 1TET O2 11 3.938 2.432 -0.007 - 1TET C10 12 3.987 2.299 -0.019 - 1TET C11 13 4.082 2.458 0.192 - 1TET C12 14 4.155 2.544 0.272 - 1TET C13 15 4.019 2.871 0.146 - 1TET C14 16 4.128 2.962 0.138 - 1TET C15 17 4.108 3.098 0.124 - 1TET C16 18 3.978 3.150 0.111 - 1TET C17 19 3.871 3.060 0.115 - 1TET C18 20 3.893 2.925 0.143 - 1TET C19 21 3.727 3.113 0.115 - 1TET N1 22 3.706 3.200 0.002 - 1TET C20 23 3.691 3.174 0.250 - 1TET C21 24 4.365 2.754 0.356 - 1TET C22 25 4.447 2.840 0.435 - 1TET H1 26 4.197 3.021 0.584 - 1TET H2 27 4.058 2.888 0.426 - 1TET H3 28 3.906 2.685 0.016 - 1TET H4 29 3.925 2.232 -0.079 - 1TET H5 30 3.992 2.243 0.075 - 1TET H6 31 4.088 2.302 -0.058 - 1TET H7 32 4.104 2.354 0.209 - 1TET H8 33 4.221 2.500 0.346 - 1TET H9 34 4.229 2.921 0.147 - 1TET H10 35 4.203 3.153 0.121 - 1TET H11 36 3.956 3.256 0.094 - 1TET H12 37 3.807 2.858 0.141 - 1TET H13 38 3.657 3.029 0.108 - 1TET H14 39 3.732 3.298 0.014 - 1TET H15 40 3.775 3.236 0.282 - 1TET H16 41 3.685 3.094 0.327 - 1TET H17 42 3.597 3.230 0.254 - 1TET H18 43 4.413 2.679 0.293 - 1TET H19 44 4.554 2.826 0.420 - 2TET C23 45 3.679 3.156 -0.126 - 2TET O3 46 3.653 3.036 -0.136 - 2TET C24 47 3.669 3.246 -0.237 - 2TET C25 48 3.716 3.379 -0.226 - 2TET C26 49 3.697 3.469 -0.336 - 2TET C27 50 3.625 3.427 -0.453 - 2TET C28 51 3.606 3.519 -0.573 - 2TET C29 52 3.710 3.592 -0.631 - 2TET C30 53 3.682 3.684 -0.733 - 2TET C31 54 3.552 3.700 -0.784 - 2TET O4 55 3.515 3.792 -0.879 - 2TET C32 56 3.611 3.826 -0.975 - 2TET C33 57 3.448 3.622 -0.724 - 2TET C34 58 3.474 3.529 -0.621 - 2TET C35 59 3.851 3.564 -0.596 - 2TET C36 60 3.904 3.439 -0.583 - 2TET C37 61 4.041 3.415 -0.565 - 2TET C38 62 4.127 3.527 -0.559 - 2TET C39 63 4.073 3.657 -0.568 - 2TET C40 64 3.937 3.675 -0.588 - 2TET C41 65 4.167 3.773 -0.573 - 2TET N2 66 4.176 3.840 -0.443 - 2TET C42 67 4.139 3.869 -0.679 - 2TET C43 68 3.576 3.296 -0.455 - 2TET C44 69 3.592 3.208 -0.348 - 2TET H20 70 3.775 3.400 -0.137 - 2TET H21 71 3.734 3.571 -0.331 - 2TET H22 72 3.769 3.729 -0.779 - 2TET H23 73 3.549 3.842 -1.064 - 2TET H24 74 3.690 3.753 -0.994 - 2TET H25 75 3.670 3.916 -0.951 - 2TET H26 76 3.349 3.625 -0.767 - 2TET H27 77 3.394 3.475 -0.573 - 2TET H28 78 3.846 3.350 -0.604 - 2TET H29 79 4.076 3.313 -0.568 - 2TET H30 80 4.235 3.517 -0.546 - 2TET H31 81 3.889 3.771 -0.598 - 2TET H32 82 4.264 3.732 -0.600 - 2TET H33 83 4.101 3.823 -0.378 - 2TET H34 84 4.140 3.815 -0.774 - 2TET H35 85 4.218 3.946 -0.683 - 2TET H36 86 4.044 3.923 -0.674 - 2TET H37 87 3.518 3.269 -0.542 - 2TET H38 88 3.555 3.107 -0.362 - 3TET C45 89 4.283 3.904 -0.391 - 3TET O5 90 4.388 3.920 -0.452 - 3TET C46 91 4.277 3.958 -0.257 - 3TET C47 92 4.155 3.970 -0.185 - 3TET C48 93 4.149 4.013 -0.056 - 3TET C49 94 4.268 4.042 0.013 - 3TET C50 95 4.264 4.081 0.157 - 3TET C51 96 4.229 3.991 0.257 - 3TET C52 97 4.232 4.032 0.394 - 3TET C53 98 4.261 4.166 0.428 - 3TET O6 99 4.261 4.213 0.556 - 3TET C54 100 4.249 4.119 0.659 - 3TET C55 101 4.282 4.260 0.325 - 3TET C56 102 4.284 4.213 0.191 - 3TET C57 103 4.204 3.844 0.235 - 3TET C58 104 4.303 3.756 0.188 - 3TET C59 105 4.281 3.623 0.181 - 3TET C60 106 4.158 3.570 0.231 - 3TET C61 107 4.052 3.653 0.275 - 3TET C62 108 4.081 3.792 0.286 - 3TET C63 109 3.918 3.609 0.317 - 3TET N3 110 3.827 3.673 0.224 - 3TET C64 111 3.887 3.640 0.458 - 3TET C65 112 4.392 4.023 -0.050 - 3TET C66 113 4.395 3.994 -0.187 - 3TET H39 114 4.059 3.939 -0.224 - 3TET H40 115 4.054 4.029 -0.006 - 3TET H41 116 4.227 3.956 0.471 - 3TET H42 117 4.239 4.161 0.760 - 3TET H43 118 4.332 4.049 0.667 - 3TET H44 119 4.155 4.066 0.643 - 3TET H45 120 4.304 4.361 0.358 - 3TET H46 121 4.306 4.281 0.110 - 3TET H47 122 4.397 3.795 0.152 - 3TET H48 123 4.361 3.562 0.142 - 3TET H49 124 4.140 3.463 0.223 - 3TET H50 125 4.007 3.859 0.326 - 3TET H51 126 3.913 3.500 0.310 - 3TET H52 127 3.795 3.768 0.243 - 3TET H53 128 3.968 3.605 0.521 - 3TET H54 129 3.792 3.590 0.480 - 3TET H55 130 3.880 3.748 0.473 - 3TET H56 131 4.477 4.042 0.014 - 3TET H57 132 4.496 3.974 -0.224 - 4TET C67 133 3.763 3.615 0.124 - 4TET O7 134 3.784 3.499 0.092 - 4TET C68 135 3.692 3.691 0.019 - 4TET C69 136 3.571 3.653 -0.043 - 4TET C70 137 3.522 3.736 -0.148 - 4TET C71 138 3.578 3.859 -0.185 - 4TET C72 139 3.517 3.933 -0.295 - 4TET C73 140 3.496 4.068 -0.297 - 4TET C74 141 3.455 4.130 -0.415 - 4TET C75 142 3.423 4.053 -0.525 - 4TET O8 143 3.365 4.121 -0.627 - 4TET C76 144 3.415 4.081 -0.759 - 4TET C77 145 3.434 3.913 -0.520 - 4TET C78 146 3.486 3.859 -0.407 - 4TET C79 147 3.508 4.149 -0.172 - 4TET C80 148 3.575 4.275 -0.180 - 4TET C81 149 3.583 4.353 -0.069 - 4TET C82 150 3.520 4.311 0.050 - 4TET C83 151 3.456 4.188 0.058 - 4TET C84 152 3.459 4.103 -0.050 - 4TET C85 153 3.412 4.143 0.196 - 4TET N4 154 3.487 4.029 0.238 - 4TET C86 155 3.259 4.117 0.197 - 4TET C87 156 3.695 3.897 -0.114 - 4TET C88 157 3.751 3.810 -0.016 - 4TET H58 158 3.519 3.561 -0.018 - 4TET H59 159 3.433 3.701 -0.199 - 4TET H60 160 3.439 4.236 -0.424 - 4TET H61 161 3.520 4.051 -0.752 - 4TET H62 162 3.416 4.166 -0.829 - 4TET H63 163 3.358 3.996 -0.796 - 4TET H64 164 3.404 3.849 -0.602 - 4TET H65 165 3.500 3.752 -0.410 - 4TET H66 166 3.624 4.322 -0.264 - 4TET H67 167 3.644 4.442 -0.070 - 4TET H68 168 3.529 4.370 0.140 - 4TET H69 169 3.410 4.006 -0.049 - 4TET H70 170 3.431 4.218 0.274 - 4TET H71 171 3.466 3.939 0.196 - 4TET H72 172 3.214 4.068 0.110 - 4TET H73 173 3.207 4.211 0.217 - 4TET H74 174 3.235 4.051 0.280 - 4TET H75 175 3.753 3.986 -0.138 - 4TET H76 176 3.848 3.841 0.020 - 5CAP C89 177 4.682 3.102 0.678 - 5CAP O9 178 4.607 3.009 0.592 - 5CAP H77 179 4.786 3.069 0.672 - 5CAP H78 180 4.645 3.104 0.781 - 5CAP H79 181 4.670 3.201 0.633 - 6CAP C90 182 3.855 4.085 0.450 - 6CAP C91 183 3.806 4.175 0.335 - 6CAP C92 184 3.889 4.148 0.206 - 6CAP C93 185 3.827 4.323 0.380 - 6CAP O10 186 3.667 4.154 0.313 - 6CAP C94 187 3.618 4.040 0.268 - 6CAP O11 188 3.668 3.930 0.269 - 6CAP H80 189 3.803 4.107 0.544 - 6CAP H81 190 3.961 4.117 0.457 - 6CAP H82 191 3.850 3.978 0.433 - 6CAP H83 192 3.854 4.207 0.121 - 6CAP H84 193 3.883 4.044 0.177 - 6CAP H85 194 3.992 4.177 0.231 - 6CAP H86 195 3.779 4.391 0.308 - 6CAP H87 196 3.773 4.343 0.472 - 6CAP H88 197 3.932 4.351 0.390 - 4.34345 4.34345 4.34345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86000.0 - 197 - 1TET C1 1 3.680 2.698 0.554 - 1TET O1 2 3.682 2.763 0.660 - 1TET C2 3 3.800 2.698 0.466 - 1TET C3 4 3.799 2.615 0.351 - 1TET C4 5 3.913 2.598 0.275 - 1TET C5 6 4.027 2.677 0.292 - 1TET C6 7 4.132 2.659 0.187 - 1TET C7 8 4.209 2.768 0.128 - 1TET C8 9 4.318 2.735 0.043 - 1TET C9 10 4.352 2.604 0.014 - 1TET O2 11 4.462 2.592 -0.067 - 1TET C10 12 4.514 2.462 -0.084 - 1TET C11 13 4.276 2.498 0.065 - 1TET C12 14 4.168 2.530 0.151 - 1TET C13 15 4.180 2.911 0.151 - 1TET C14 16 4.278 2.999 0.182 - 1TET C15 17 4.249 3.128 0.224 - 1TET C16 18 4.121 3.170 0.241 - 1TET C17 19 4.019 3.087 0.200 - 1TET C18 20 4.049 2.958 0.159 - 1TET C19 21 3.872 3.128 0.202 - 1TET N1 22 3.833 3.195 0.080 - 1TET C20 23 3.847 3.221 0.322 - 1TET C21 24 4.029 2.772 0.391 - 1TET C22 25 3.921 2.780 0.480 - 1TET H1 26 3.718 2.547 0.324 - 1TET H2 27 3.905 2.529 0.191 - 1TET H3 28 4.382 2.815 0.005 - 1TET H4 29 4.561 2.419 0.005 - 1TET H5 30 4.601 2.470 -0.150 - 1TET H6 31 4.433 2.395 -0.115 - 1TET H7 32 4.302 2.395 0.047 - 1TET H8 33 4.114 2.444 0.192 - 1TET H9 34 4.379 2.961 0.177 - 1TET H10 35 4.332 3.197 0.241 - 1TET H11 36 4.103 3.273 0.271 - 1TET H12 37 3.968 2.892 0.126 - 1TET H13 38 3.803 3.045 0.218 - 1TET H14 39 3.872 3.289 0.071 - 1TET H15 40 3.886 3.322 0.309 - 1TET H16 41 3.905 3.185 0.408 - 1TET H17 42 3.742 3.229 0.350 - 1TET H18 43 4.119 2.831 0.408 - 1TET H19 44 3.932 2.850 0.561 - 2TET C23 45 3.756 3.147 -0.025 - 2TET O3 46 3.709 3.033 -0.022 - 2TET C24 47 3.724 3.236 -0.138 - 2TET C25 48 3.764 3.365 -0.152 - 2TET C26 49 3.741 3.435 -0.269 - 2TET C27 50 3.666 3.382 -0.373 - 2TET C28 51 3.632 3.461 -0.488 - 2TET C29 52 3.733 3.517 -0.577 - 2TET C30 53 3.690 3.597 -0.681 - 2TET C31 54 3.548 3.636 -0.698 - 2TET O4 55 3.515 3.716 -0.808 - 2TET C32 56 3.385 3.772 -0.841 - 2TET C33 57 3.454 3.576 -0.620 - 2TET C34 58 3.495 3.497 -0.512 - 2TET C35 59 3.881 3.494 -0.572 - 2TET C36 60 3.937 3.374 -0.521 - 2TET C37 61 4.071 3.351 -0.520 - 2TET C38 62 4.156 3.454 -0.561 - 2TET C39 63 4.119 3.577 -0.616 - 2TET C40 64 3.976 3.591 -0.615 - 2TET C41 65 4.212 3.689 -0.651 - 2TET N2 66 4.224 3.781 -0.546 - 2TET C42 67 4.165 3.762 -0.771 - 2TET C43 68 3.605 3.256 -0.353 - 2TET C44 69 3.641 3.180 -0.242 - 2TET H20 70 3.820 3.407 -0.068 - 2TET H21 71 3.766 3.542 -0.263 - 2TET H22 72 3.755 3.644 -0.754 - 2TET H23 73 3.316 3.693 -0.871 - 2TET H24 74 3.397 3.841 -0.924 - 2TET H25 75 3.330 3.824 -0.761 - 2TET H26 76 3.349 3.600 -0.633 - 2TET H27 77 3.423 3.461 -0.440 - 2TET H28 78 3.880 3.293 -0.479 - 2TET H29 79 4.105 3.261 -0.469 - 2TET H30 80 4.261 3.427 -0.543 - 2TET H31 81 3.930 3.683 -0.650 - 2TET H32 82 4.309 3.641 -0.670 - 2TET H33 83 4.140 3.819 -0.502 - 2TET H34 84 4.075 3.819 -0.746 - 2TET H35 85 4.149 3.684 -0.846 - 2TET H36 86 4.230 3.841 -0.810 - 2TET H37 87 3.544 3.203 -0.426 - 2TET H38 88 3.607 3.077 -0.247 - 3TET C45 89 4.345 3.830 -0.495 - 3TET O5 90 4.455 3.814 -0.546 - 3TET C46 91 4.344 3.907 -0.368 - 3TET C47 92 4.239 3.883 -0.274 - 3TET C48 93 4.238 3.948 -0.153 - 3TET C49 94 4.340 4.040 -0.116 - 3TET C50 95 4.347 4.118 0.007 - 3TET C51 96 4.310 4.051 0.130 - 3TET C52 97 4.302 4.137 0.239 - 3TET C53 98 4.340 4.276 0.235 - 3TET O6 99 4.323 4.343 0.352 - 3TET C54 100 4.340 4.484 0.346 - 3TET C55 101 4.381 4.333 0.116 - 3TET C56 102 4.377 4.256 0.005 - 3TET C57 103 4.282 3.903 0.151 - 3TET C58 104 4.379 3.807 0.107 - 3TET C59 105 4.361 3.672 0.134 - 3TET C60 106 4.243 3.625 0.199 - 3TET C61 107 4.140 3.712 0.236 - 3TET C62 108 4.175 3.852 0.224 - 3TET C63 109 4.017 3.667 0.308 - 3TET N3 110 3.905 3.721 0.242 - 3TET C64 111 4.016 3.720 0.449 - 3TET C65 112 4.446 4.057 -0.209 - 3TET C66 113 4.451 3.993 -0.334 - 3TET H39 114 4.178 3.795 -0.293 - 3TET H40 115 4.155 3.931 -0.084 - 3TET H41 116 4.271 4.087 0.330 - 3TET H42 117 4.301 4.531 0.436 - 3TET H43 118 4.276 4.526 0.269 - 3TET H44 119 4.447 4.506 0.330 - 3TET H45 120 4.417 4.435 0.113 - 3TET H46 121 4.382 4.299 -0.094 - 3TET H47 122 4.466 3.847 0.056 - 3TET H48 123 4.436 3.598 0.106 - 3TET H49 124 4.225 3.520 0.213 - 3TET H50 125 4.094 3.915 0.260 - 3TET H51 126 4.001 3.559 0.311 - 3TET H52 127 3.878 3.817 0.261 - 3TET H53 128 4.027 3.828 0.453 - 3TET H54 129 4.103 3.673 0.496 - 3TET H55 130 3.924 3.691 0.502 - 3TET H56 131 4.527 4.126 -0.183 - 3TET H57 132 4.528 4.013 -0.409 - 4TET C67 133 3.830 3.658 0.151 - 4TET O7 134 3.849 3.534 0.132 - 4TET C68 135 3.742 3.724 0.056 - 4TET C69 136 3.628 3.664 0.012 - 4TET C70 137 3.539 3.730 -0.071 - 4TET C71 138 3.569 3.862 -0.123 - 4TET C72 139 3.478 3.938 -0.219 - 4TET C73 140 3.460 4.079 -0.221 - 4TET C74 141 3.367 4.135 -0.313 - 4TET C75 142 3.316 4.057 -0.419 - 4TET O8 143 3.229 4.102 -0.517 - 4TET C76 144 3.155 4.221 -0.485 - 4TET C77 145 3.354 3.921 -0.424 - 4TET C78 146 3.427 3.859 -0.322 - 4TET C79 147 3.496 4.166 -0.107 - 4TET C80 148 3.558 4.290 -0.138 - 4TET C81 149 3.606 4.366 -0.032 - 4TET C82 150 3.587 4.323 0.098 - 4TET C83 151 3.515 4.206 0.129 - 4TET C84 152 3.477 4.121 0.020 - 4TET C85 153 3.487 4.169 0.277 - 4TET N4 154 3.575 4.056 0.310 - 4TET C86 155 3.348 4.125 0.303 - 4TET C87 156 3.695 3.911 -0.090 - 4TET C88 157 3.779 3.846 -0.001 - 4TET H58 158 3.600 3.565 0.045 - 4TET H59 159 3.451 3.682 -0.112 - 4TET H60 160 3.346 4.240 -0.301 - 4TET H61 161 3.106 4.248 -0.579 - 4TET H62 162 3.220 4.297 -0.442 - 4TET H63 163 3.075 4.196 -0.416 - 4TET H64 164 3.323 3.862 -0.509 - 4TET H65 165 3.449 3.753 -0.320 - 4TET H66 166 3.595 4.313 -0.237 - 4TET H67 167 3.660 4.458 -0.048 - 4TET H68 168 3.623 4.389 0.176 - 4TET H69 169 3.423 4.029 0.048 - 4TET H70 170 3.512 4.254 0.342 - 4TET H71 171 3.563 3.968 0.261 - 4TET H72 172 3.304 4.169 0.394 - 4TET H73 173 3.345 4.016 0.295 - 4TET H74 174 3.283 4.162 0.222 - 4TET H75 175 3.727 4.001 -0.139 - 4TET H76 176 3.874 3.894 0.019 - 5CAP C89 177 3.451 2.652 0.576 - 5CAP O9 178 3.570 2.637 0.499 - 5CAP H77 179 3.368 2.607 0.520 - 5CAP H78 180 3.433 2.760 0.586 - 5CAP H79 181 3.453 2.598 0.671 - 6CAP C90 182 3.983 4.148 0.451 - 6CAP C91 183 3.891 4.237 0.361 - 6CAP C92 184 3.935 4.224 0.212 - 6CAP C93 185 3.899 4.388 0.405 - 6CAP O10 186 3.751 4.200 0.378 - 6CAP C94 187 3.709 4.078 0.335 - 6CAP O11 188 3.780 3.982 0.313 - 6CAP H80 189 3.922 4.110 0.533 - 6CAP H81 190 4.064 4.210 0.492 - 6CAP H82 191 4.024 4.064 0.395 - 6CAP H83 192 3.943 4.121 0.176 - 6CAP H84 193 4.032 4.271 0.193 - 6CAP H85 194 3.859 4.277 0.154 - 6CAP H86 195 3.873 4.452 0.320 - 6CAP H87 196 3.822 4.417 0.478 - 6CAP H88 197 3.995 4.416 0.450 - 4.34288 4.34288 4.34288 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100000.0 - 197 - 1TET C1 1 4.007 3.174 0.631 - 1TET O1 2 3.895 3.178 0.686 - 1TET C2 3 4.033 3.049 0.562 - 1TET C3 4 3.951 2.933 0.586 - 1TET C4 5 3.978 2.815 0.510 - 1TET C5 6 4.083 2.807 0.422 - 1TET C6 7 4.111 2.681 0.345 - 1TET C7 8 4.131 2.668 0.206 - 1TET C8 9 4.152 2.542 0.153 - 1TET C9 10 4.153 2.420 0.234 - 1TET O2 11 4.165 2.294 0.172 - 1TET C10 12 4.173 2.182 0.243 - 1TET C11 13 4.124 2.433 0.366 - 1TET C12 14 4.101 2.559 0.418 - 1TET C13 15 4.133 2.778 0.115 - 1TET C14 16 4.227 2.798 0.012 - 1TET C15 17 4.222 2.908 -0.076 - 1TET C16 18 4.116 2.997 -0.077 - 1TET C17 19 4.017 2.974 0.017 - 1TET C18 20 4.025 2.866 0.104 - 1TET C19 21 3.901 3.067 0.028 - 1TET N1 22 3.881 3.155 -0.086 - 1TET C20 23 3.911 3.171 0.145 - 1TET C21 24 4.164 2.922 0.397 - 1TET C22 25 4.142 3.040 0.470 - 1TET H1 26 3.866 2.927 0.652 - 1TET H2 27 3.915 2.727 0.526 - 1TET H3 28 4.167 2.532 0.047 - 1TET H4 29 4.198 2.110 0.164 - 1TET H5 30 4.080 2.150 0.291 - 1TET H6 31 4.248 2.183 0.323 - 1TET H7 32 4.113 2.345 0.430 - 1TET H8 33 4.071 2.552 0.523 - 1TET H9 34 4.309 2.726 0.014 - 1TET H10 35 4.297 2.914 -0.155 - 1TET H11 36 4.110 3.082 -0.143 - 1TET H12 37 3.946 2.849 0.176 - 1TET H13 38 3.812 3.005 0.041 - 1TET H14 39 3.878 3.255 -0.065 - 1TET H15 40 3.998 3.236 0.140 - 1TET H16 41 3.907 3.113 0.238 - 1TET H17 42 3.819 3.230 0.152 - 1TET H18 43 4.248 2.906 0.330 - 1TET H19 44 4.216 3.117 0.452 - 2TET C23 45 3.804 3.122 -0.200 - 2TET O3 46 3.769 3.006 -0.208 - 2TET C24 47 3.753 3.223 -0.293 - 2TET C25 48 3.812 3.350 -0.294 - 2TET C26 49 3.774 3.447 -0.383 - 2TET C27 50 3.677 3.418 -0.483 - 2TET C28 51 3.623 3.519 -0.575 - 2TET C29 52 3.706 3.603 -0.654 - 2TET C30 53 3.636 3.708 -0.723 - 2TET C31 54 3.495 3.711 -0.736 - 2TET O4 55 3.442 3.808 -0.823 - 2TET C32 56 3.308 3.798 -0.869 - 2TET C33 57 3.424 3.620 -0.660 - 2TET C34 58 3.480 3.527 -0.582 - 2TET C35 59 3.855 3.608 -0.659 - 2TET C36 60 3.935 3.495 -0.650 - 2TET C37 61 4.079 3.495 -0.641 - 2TET C38 62 4.134 3.621 -0.631 - 2TET C39 63 4.060 3.740 -0.642 - 2TET C40 64 3.919 3.734 -0.655 - 2TET C41 65 4.136 3.869 -0.641 - 2TET N2 66 4.141 3.918 -0.503 - 2TET C42 67 4.082 3.980 -0.737 - 2TET C43 68 3.633 3.289 -0.489 - 2TET C44 69 3.664 3.192 -0.392 - 2TET H20 70 3.890 3.375 -0.224 - 2TET H21 71 3.823 3.544 -0.393 - 2TET H22 72 3.693 3.784 -0.776 - 2TET H23 73 3.291 3.702 -0.917 - 2TET H24 74 3.285 3.876 -0.942 - 2TET H25 75 3.233 3.813 -0.792 - 2TET H26 76 3.318 3.640 -0.655 - 2TET H27 77 3.417 3.467 -0.517 - 2TET H28 78 3.885 3.398 -0.652 - 2TET H29 79 4.145 3.410 -0.631 - 2TET H30 80 4.241 3.627 -0.609 - 2TET H31 81 3.865 3.828 -0.645 - 2TET H32 82 4.239 3.846 -0.669 - 2TET H33 83 4.073 3.881 -0.436 - 2TET H34 84 4.066 3.933 -0.834 - 2TET H35 85 4.149 4.066 -0.745 - 2TET H36 86 3.987 4.020 -0.699 - 2TET H37 87 3.557 3.265 -0.562 - 2TET H38 88 3.616 3.096 -0.406 - 3TET C45 89 4.237 4.007 -0.452 - 3TET O5 90 4.321 4.053 -0.532 - 3TET C46 91 4.240 4.034 -0.307 - 3TET C47 92 4.133 4.003 -0.224 - 3TET C48 93 4.148 4.020 -0.087 - 3TET C49 94 4.270 4.073 -0.029 - 3TET C50 95 4.279 4.105 0.112 - 3TET C51 96 4.259 4.013 0.214 - 3TET C52 97 4.261 4.065 0.348 - 3TET C53 98 4.267 4.201 0.380 - 3TET O6 99 4.271 4.258 0.507 - 3TET C54 100 4.304 4.180 0.620 - 3TET C55 101 4.282 4.294 0.274 - 3TET C56 102 4.290 4.245 0.141 - 3TET C57 103 4.260 3.865 0.194 - 3TET C58 104 4.367 3.806 0.132 - 3TET C59 105 4.371 3.672 0.113 - 3TET C60 106 4.270 3.589 0.171 - 3TET C61 107 4.149 3.646 0.220 - 3TET C62 108 4.156 3.783 0.238 - 3TET C63 109 4.022 3.567 0.238 - 3TET N3 110 3.912 3.631 0.163 - 3TET C64 111 3.981 3.571 0.387 - 3TET C65 112 4.376 4.104 -0.113 - 3TET C66 113 4.363 4.079 -0.248 - 3TET H39 114 4.036 3.966 -0.258 - 3TET H40 115 4.066 4.003 -0.018 - 3TET H41 116 4.254 3.996 0.431 - 3TET H42 117 4.361 4.236 0.695 - 3TET H43 118 4.363 4.092 0.590 - 3TET H44 119 4.217 4.143 0.675 - 3TET H45 120 4.284 4.401 0.289 - 3TET H46 121 4.300 4.309 0.054 - 3TET H47 122 4.451 3.868 0.102 - 3TET H48 123 4.461 3.626 0.074 - 3TET H49 124 4.269 3.481 0.158 - 3TET H50 125 4.063 3.831 0.271 - 3TET H51 126 4.036 3.462 0.209 - 3TET H52 127 3.881 3.724 0.196 - 3TET H53 128 3.895 3.504 0.396 - 3TET H54 129 3.951 3.672 0.415 - 3TET H55 130 4.060 3.537 0.454 - 3TET H56 131 4.470 4.144 -0.077 - 3TET H57 132 4.451 4.105 -0.307 - 4TET C67 133 3.850 3.578 0.055 - 4TET O7 134 3.857 3.456 0.028 - 4TET C68 135 3.777 3.670 -0.032 - 4TET C69 136 3.676 3.621 -0.122 - 4TET C70 137 3.600 3.710 -0.209 - 4TET C71 138 3.626 3.849 -0.203 - 4TET C72 139 3.550 3.943 -0.283 - 4TET C73 140 3.511 4.073 -0.247 - 4TET C74 141 3.433 4.153 -0.339 - 4TET C75 142 3.412 4.111 -0.473 - 4TET O8 143 3.343 4.193 -0.556 - 4TET C76 144 3.310 4.148 -0.689 - 4TET C77 145 3.463 3.985 -0.509 - 4TET C78 146 3.524 3.899 -0.415 - 4TET C79 147 3.516 4.128 -0.108 - 4TET C80 148 3.558 4.258 -0.088 - 4TET C81 149 3.577 4.298 0.043 - 4TET C82 150 3.540 4.217 0.153 - 4TET C83 151 3.486 4.088 0.126 - 4TET C84 152 3.480 4.047 -0.005 - 4TET C85 153 3.462 4.002 0.243 - 4TET N4 154 3.576 3.907 0.265 - 4TET C86 155 3.328 3.922 0.234 - 4TET C87 156 3.732 3.894 -0.129 - 4TET C88 157 3.800 3.811 -0.044 - 4TET H58 158 3.657 3.515 -0.132 - 4TET H59 159 3.523 3.661 -0.267 - 4TET H60 160 3.403 4.252 -0.304 - 4TET H61 161 3.257 4.053 -0.677 - 4TET H62 162 3.404 4.134 -0.743 - 4TET H63 163 3.246 4.223 -0.736 - 4TET H64 164 3.441 3.944 -0.606 - 4TET H65 165 3.548 3.797 -0.446 - 4TET H66 166 3.597 4.316 -0.171 - 4TET H67 167 3.631 4.391 0.060 - 4TET H68 168 3.549 4.257 0.253 - 4TET H69 169 3.459 3.944 -0.033 - 4TET H70 170 3.458 4.067 0.332 - 4TET H71 171 3.582 3.821 0.210 - 4TET H72 172 3.306 3.875 0.330 - 4TET H73 173 3.337 3.849 0.153 - 4TET H74 174 3.248 3.993 0.211 - 4TET H75 175 3.763 3.998 -0.130 - 4TET H76 176 3.884 3.845 0.016 - 5CAP C89 177 4.057 3.383 0.712 - 5CAP O9 178 4.087 3.280 0.616 - 5CAP H77 179 3.960 3.430 0.695 - 5CAP H78 180 4.140 3.454 0.727 - 5CAP H79 181 4.046 3.327 0.806 - 6CAP C90 182 3.807 4.236 0.493 - 6CAP C91 183 3.841 4.115 0.405 - 6CAP C92 184 3.926 4.019 0.490 - 6CAP C93 185 3.904 4.169 0.274 - 6CAP O10 186 3.714 4.053 0.384 - 6CAP C94 187 3.702 3.948 0.303 - 6CAP O11 188 3.790 3.870 0.270 - 6CAP H80 189 3.896 4.294 0.518 - 6CAP H81 190 3.752 4.210 0.584 - 6CAP H82 191 3.742 4.305 0.438 - 6CAP H83 192 3.858 3.957 0.551 - 6CAP H84 193 3.996 4.068 0.558 - 6CAP H85 194 3.986 3.955 0.425 - 6CAP H86 195 3.979 4.246 0.292 - 6CAP H87 196 3.949 4.086 0.218 - 6CAP H88 197 3.826 4.212 0.211 - 4.35634 4.35634 4.35634 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102000.0 - 197 - 1TET C1 1 3.752 2.654 0.598 - 1TET O1 2 3.800 2.619 0.704 - 1TET C2 3 3.844 2.671 0.484 - 1TET C3 4 3.799 2.694 0.352 - 1TET C4 5 3.887 2.707 0.246 - 1TET C5 6 4.024 2.705 0.264 - 1TET C6 7 4.102 2.732 0.142 - 1TET C7 8 4.132 2.867 0.101 - 1TET C8 9 4.215 2.887 -0.013 - 1TET C9 10 4.265 2.779 -0.088 - 1TET O2 11 4.346 2.810 -0.196 - 1TET C10 12 4.397 2.705 -0.278 - 1TET C11 13 4.216 2.651 -0.049 - 1TET C12 14 4.147 2.623 0.067 - 1TET C13 15 4.103 2.982 0.183 - 1TET C14 16 4.199 3.056 0.248 - 1TET C15 17 4.156 3.165 0.328 - 1TET C16 18 4.025 3.213 0.331 - 1TET C17 19 3.927 3.157 0.250 - 1TET C18 20 3.970 3.035 0.185 - 1TET C19 21 3.781 3.189 0.243 - 1TET N1 22 3.758 3.247 0.111 - 1TET C20 23 3.735 3.288 0.352 - 1TET C21 24 4.068 2.673 0.390 - 1TET C22 25 3.982 2.655 0.500 - 1TET H1 26 3.693 2.710 0.336 - 1TET H2 27 3.857 2.723 0.143 - 1TET H3 28 4.239 2.991 -0.033 - 1TET H4 29 4.441 2.730 -0.374 - 1TET H5 30 4.324 2.626 -0.296 - 1TET H6 31 4.478 2.659 -0.221 - 1TET H7 32 4.254 2.570 -0.111 - 1TET H8 33 4.113 2.525 0.103 - 1TET H9 34 4.303 3.024 0.246 - 1TET H10 35 4.228 3.207 0.397 - 1TET H11 36 3.993 3.294 0.396 - 1TET H12 37 3.901 2.989 0.115 - 1TET H13 38 3.729 3.094 0.254 - 1TET H14 39 3.798 3.340 0.097 - 1TET H15 40 3.628 3.307 0.343 - 1TET H16 41 3.789 3.382 0.338 - 1TET H17 42 3.758 3.256 0.455 - 1TET H18 43 4.171 2.645 0.410 - 1TET H19 44 4.023 2.620 0.595 - 2TET C23 45 3.691 3.192 0.003 - 2TET O3 46 3.645 3.082 0.023 - 2TET C24 47 3.675 3.263 -0.128 - 2TET C25 48 3.747 3.380 -0.159 - 2TET C26 49 3.733 3.441 -0.281 - 2TET C27 50 3.645 3.389 -0.381 - 2TET C28 51 3.620 3.463 -0.509 - 2TET C29 52 3.726 3.512 -0.593 - 2TET C30 53 3.682 3.594 -0.703 - 2TET C31 54 3.553 3.631 -0.723 - 2TET O4 55 3.514 3.713 -0.829 - 2TET C32 56 3.599 3.818 -0.878 - 2TET C33 57 3.455 3.573 -0.644 - 2TET C34 58 3.488 3.482 -0.539 - 2TET C35 59 3.867 3.471 -0.576 - 2TET C36 60 3.902 3.344 -0.536 - 2TET C37 61 4.036 3.308 -0.524 - 2TET C38 62 4.138 3.405 -0.548 - 2TET C39 63 4.102 3.533 -0.582 - 2TET C40 64 3.969 3.567 -0.592 - 2TET C41 65 4.213 3.635 -0.611 - 2TET N2 66 4.211 3.725 -0.494 - 2TET C42 67 4.190 3.697 -0.747 - 2TET C43 68 3.575 3.269 -0.351 - 2TET C44 69 3.587 3.210 -0.226 - 2TET H20 70 3.819 3.422 -0.090 - 2TET H21 71 3.786 3.533 -0.301 - 2TET H22 72 3.760 3.631 -0.768 - 2TET H23 73 3.637 3.877 -0.793 - 2TET H24 74 3.546 3.881 -0.951 - 2TET H25 75 3.682 3.766 -0.927 - 2TET H26 76 3.349 3.594 -0.660 - 2TET H27 77 3.402 3.437 -0.489 - 2TET H28 78 3.825 3.270 -0.515 - 2TET H29 79 4.044 3.202 -0.504 - 2TET H30 80 4.242 3.374 -0.542 - 2TET H31 81 3.948 3.672 -0.609 - 2TET H32 82 4.313 3.589 -0.611 - 2TET H33 83 4.144 3.715 -0.417 - 2TET H34 84 4.170 3.621 -0.822 - 2TET H35 85 4.276 3.750 -0.788 - 2TET H36 86 4.104 3.766 -0.743 - 2TET H37 87 3.506 3.231 -0.426 - 2TET H38 88 3.518 3.125 -0.222 - 3TET C45 89 4.297 3.833 -0.481 - 3TET O5 90 4.378 3.868 -0.569 - 3TET C46 91 4.308 3.910 -0.350 - 3TET C47 92 4.217 3.878 -0.248 - 3TET C48 93 4.218 3.954 -0.126 - 3TET C49 94 4.313 4.050 -0.098 - 3TET C50 95 4.317 4.130 0.026 - 3TET C51 96 4.317 4.067 0.149 - 3TET C52 97 4.329 4.145 0.265 - 3TET C53 98 4.344 4.283 0.257 - 3TET O6 99 4.363 4.343 0.381 - 3TET C54 100 4.399 4.480 0.389 - 3TET C55 101 4.345 4.348 0.134 - 3TET C56 102 4.327 4.267 0.023 - 3TET C57 103 4.303 3.920 0.166 - 3TET C58 104 4.394 3.837 0.110 - 3TET C59 105 4.384 3.696 0.130 - 3TET C60 106 4.284 3.644 0.212 - 3TET C61 107 4.178 3.734 0.258 - 3TET C62 108 4.191 3.869 0.228 - 3TET C63 109 4.063 3.680 0.329 - 3TET N3 110 3.936 3.706 0.253 - 3TET C64 111 4.048 3.747 0.466 - 3TET C65 112 4.406 4.082 -0.199 - 3TET C66 113 4.398 4.017 -0.323 - 3TET H39 114 4.140 3.800 -0.249 - 3TET H40 115 4.144 3.934 -0.048 - 3TET H41 116 4.327 4.095 0.361 - 3TET H42 117 4.508 4.489 0.384 - 3TET H43 118 4.383 4.512 0.492 - 3TET H44 119 4.348 4.545 0.318 - 3TET H45 120 4.357 4.456 0.130 - 3TET H46 121 4.308 4.317 -0.072 - 3TET H47 122 4.479 3.872 0.054 - 3TET H48 123 4.458 3.629 0.088 - 3TET H49 124 4.272 3.537 0.213 - 3TET H50 125 4.102 3.925 0.257 - 3TET H51 126 4.085 3.575 0.348 - 3TET H52 127 3.905 3.803 0.252 - 3TET H53 128 3.950 3.713 0.501 - 3TET H54 129 4.046 3.856 0.464 - 3TET H55 130 4.122 3.716 0.540 - 3TET H56 131 4.484 4.154 -0.177 - 3TET H57 132 4.470 4.050 -0.397 - 4TET C67 133 3.874 3.623 0.151 - 4TET O7 134 3.902 3.504 0.137 - 4TET C68 135 3.780 3.693 0.064 - 4TET C69 136 3.665 3.623 0.029 - 4TET C70 137 3.575 3.691 -0.061 - 4TET C71 138 3.604 3.817 -0.121 - 4TET C72 139 3.510 3.871 -0.221 - 4TET C73 140 3.457 4.004 -0.210 - 4TET C74 141 3.383 4.051 -0.320 - 4TET C75 142 3.349 3.969 -0.436 - 4TET O8 143 3.270 4.026 -0.526 - 4TET C76 144 3.240 3.959 -0.652 - 4TET C77 145 3.407 3.841 -0.440 - 4TET C78 146 3.485 3.791 -0.335 - 4TET C79 147 3.485 4.096 -0.091 - 4TET C80 148 3.526 4.228 -0.114 - 4TET C81 149 3.550 4.311 -0.010 - 4TET C82 150 3.532 4.269 0.120 - 4TET C83 151 3.495 4.143 0.146 - 4TET C84 152 3.484 4.053 0.040 - 4TET C85 153 3.501 4.098 0.293 - 4TET N4 154 3.623 4.025 0.297 - 4TET C86 155 3.385 4.005 0.335 - 4TET C87 156 3.719 3.879 -0.082 - 4TET C88 157 3.804 3.819 0.007 - 4TET H58 158 3.635 3.535 0.084 - 4TET H59 159 3.481 3.639 -0.075 - 4TET H60 160 3.340 4.149 -0.327 - 4TET H61 161 3.212 3.856 -0.627 - 4TET H62 162 3.332 3.954 -0.710 - 4TET H63 163 3.158 4.009 -0.706 - 4TET H64 164 3.400 3.788 -0.534 - 4TET H65 165 3.544 3.702 -0.352 - 4TET H66 166 3.531 4.256 -0.219 - 4TET H67 167 3.580 4.415 -0.025 - 4TET H68 168 3.542 4.341 0.201 - 4TET H69 169 3.466 3.950 0.065 - 4TET H70 170 3.500 4.179 0.365 - 4TET H71 171 3.624 3.928 0.267 - 4TET H72 172 3.291 4.057 0.313 - 4TET H73 173 3.389 3.997 0.444 - 4TET H74 174 3.385 3.916 0.273 - 4TET H75 175 3.748 3.977 -0.117 - 4TET H76 176 3.887 3.879 0.042 - 5CAP C89 177 3.534 2.665 0.698 - 5CAP O9 178 3.617 2.679 0.579 - 5CAP H77 179 3.510 2.561 0.723 - 5CAP H78 180 3.440 2.718 0.686 - 5CAP H79 181 3.580 2.701 0.791 - 6CAP C90 182 3.873 4.398 0.336 - 6CAP C91 183 3.907 4.255 0.340 - 6CAP C92 184 3.992 4.216 0.454 - 6CAP C93 185 3.977 4.224 0.205 - 6CAP O10 186 3.770 4.202 0.349 - 6CAP C94 187 3.748 4.073 0.314 - 6CAP O11 188 3.827 3.984 0.300 - 6CAP H80 189 3.844 4.437 0.434 - 6CAP H81 190 3.797 4.409 0.259 - 6CAP H82 191 3.961 4.454 0.303 - 6CAP H83 192 4.094 4.252 0.441 - 6CAP H84 193 3.985 4.108 0.465 - 6CAP H85 194 3.965 4.263 0.549 - 6CAP H86 195 3.919 4.249 0.115 - 6CAP H87 196 4.071 4.279 0.199 - 6CAP H88 197 4.012 4.120 0.201 - 4.34058 4.34058 4.34058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104000.0 - 197 - 1TET C1 1 4.280 2.899 0.769 - 1TET O1 2 4.385 2.867 0.829 - 1TET C2 3 4.259 2.851 0.632 - 1TET C3 4 4.130 2.849 0.571 - 1TET C4 5 4.100 2.789 0.453 - 1TET C5 6 4.206 2.731 0.377 - 1TET C6 7 4.175 2.667 0.254 - 1TET C7 8 4.098 2.729 0.153 - 1TET C8 9 4.060 2.649 0.042 - 1TET C9 10 4.098 2.514 0.026 - 1TET O2 11 4.068 2.431 -0.077 - 1TET C10 12 3.973 2.478 -0.175 - 1TET C11 13 4.176 2.455 0.126 - 1TET C12 14 4.213 2.534 0.239 - 1TET C13 15 4.048 2.873 0.148 - 1TET C14 16 4.147 2.974 0.168 - 1TET C15 17 4.109 3.108 0.155 - 1TET C16 18 3.978 3.147 0.130 - 1TET C17 19 3.879 3.050 0.125 - 1TET C18 20 3.909 2.913 0.127 - 1TET C19 21 3.733 3.102 0.104 - 1TET N1 22 3.735 3.192 -0.013 - 1TET C20 23 3.684 3.179 0.230 - 1TET C21 24 4.332 2.725 0.435 - 1TET C22 25 4.358 2.782 0.563 - 1TET H1 26 4.049 2.896 0.625 - 1TET H2 27 3.999 2.794 0.416 - 1TET H3 28 3.995 2.691 -0.035 - 1TET H4 29 3.956 2.395 -0.244 - 1TET H5 30 4.008 2.566 -0.229 - 1TET H6 31 3.879 2.502 -0.127 - 1TET H7 32 4.211 2.352 0.122 - 1TET H8 33 4.270 2.474 0.311 - 1TET H9 34 4.250 2.947 0.181 - 1TET H10 35 4.183 3.185 0.173 - 1TET H11 36 3.953 3.251 0.107 - 1TET H12 37 3.833 2.836 0.109 - 1TET H13 38 3.668 3.014 0.097 - 1TET H14 39 3.742 3.292 0.004 - 1TET H15 40 3.755 3.248 0.275 - 1TET H16 41 3.654 3.106 0.305 - 1TET H17 42 3.598 3.243 0.207 - 1TET H18 43 4.415 2.674 0.387 - 1TET H19 44 4.452 2.767 0.613 - 2TET C23 45 3.689 3.152 -0.136 - 2TET O3 46 3.669 3.031 -0.145 - 2TET C24 47 3.678 3.245 -0.248 - 2TET C25 48 3.713 3.375 -0.231 - 2TET C26 49 3.712 3.462 -0.345 - 2TET C27 50 3.668 3.424 -0.469 - 2TET C28 51 3.656 3.520 -0.578 - 2TET C29 52 3.766 3.583 -0.644 - 2TET C30 53 3.740 3.666 -0.751 - 2TET C31 54 3.609 3.697 -0.793 - 2TET O4 55 3.588 3.784 -0.892 - 2TET C32 56 3.611 3.732 -1.017 - 2TET C33 57 3.502 3.642 -0.715 - 2TET C34 58 3.523 3.559 -0.611 - 2TET C35 59 3.908 3.558 -0.616 - 2TET C36 60 3.955 3.432 -0.594 - 2TET C37 61 4.088 3.401 -0.577 - 2TET C38 62 4.180 3.504 -0.573 - 2TET C39 63 4.142 3.636 -0.601 - 2TET C40 64 4.007 3.664 -0.618 - 2TET C41 65 4.245 3.744 -0.611 - 2TET N2 66 4.247 3.815 -0.482 - 2TET C42 67 4.217 3.826 -0.732 - 2TET C43 68 3.626 3.289 -0.480 - 2TET C44 69 3.633 3.201 -0.372 - 2TET H20 70 3.757 3.415 -0.140 - 2TET H21 71 3.733 3.566 -0.321 - 2TET H22 72 3.817 3.707 -0.815 - 2TET H23 73 3.533 3.664 -1.052 - 2TET H24 74 3.706 3.681 -1.031 - 2TET H25 75 3.610 3.818 -1.086 - 2TET H26 76 3.401 3.661 -0.752 - 2TET H27 77 3.445 3.512 -0.552 - 2TET H28 78 3.889 3.346 -0.590 - 2TET H29 79 4.120 3.299 -0.562 - 2TET H30 80 4.282 3.477 -0.545 - 2TET H31 81 3.974 3.767 -0.630 - 2TET H32 82 4.347 3.705 -0.620 - 2TET H33 83 4.161 3.797 -0.428 - 2TET H34 84 4.301 3.897 -0.733 - 2TET H35 85 4.125 3.884 -0.733 - 2TET H36 86 4.220 3.772 -0.827 - 2TET H37 87 3.595 3.248 -0.576 - 2TET H38 88 3.609 3.094 -0.373 - 3TET C45 89 4.351 3.873 -0.422 - 3TET O5 90 4.461 3.874 -0.476 - 3TET C46 91 4.343 3.933 -0.287 - 3TET C47 92 4.224 3.930 -0.206 - 3TET C48 93 4.225 3.970 -0.075 - 3TET C49 94 4.339 4.025 -0.013 - 3TET C50 95 4.335 4.068 0.129 - 3TET C51 96 4.270 3.987 0.232 - 3TET C52 97 4.248 4.044 0.358 - 3TET C53 98 4.282 4.170 0.385 - 3TET O6 99 4.258 4.206 0.514 - 3TET C54 100 4.312 4.332 0.565 - 3TET C55 101 4.342 4.246 0.283 - 3TET C56 102 4.369 4.202 0.156 - 3TET C57 103 4.239 3.848 0.217 - 3TET C58 104 4.327 3.753 0.164 - 3TET C59 105 4.294 3.616 0.156 - 3TET C60 106 4.167 3.573 0.208 - 3TET C61 107 4.076 3.661 0.263 - 3TET C62 108 4.117 3.798 0.262 - 3TET C63 109 3.937 3.613 0.318 - 3TET N3 110 3.832 3.677 0.237 - 3TET C64 111 3.907 3.642 0.461 - 3TET C65 112 4.450 4.044 -0.100 - 3TET C66 113 4.452 3.992 -0.233 - 3TET H39 114 4.128 3.896 -0.243 - 3TET H40 115 4.129 3.972 -0.024 - 3TET H41 116 4.200 3.984 0.435 - 3TET H42 117 4.417 4.314 0.590 - 3TET H43 118 4.271 4.356 0.663 - 3TET H44 119 4.289 4.416 0.499 - 3TET H45 120 4.365 4.350 0.306 - 3TET H46 121 4.420 4.265 0.084 - 3TET H47 122 4.428 3.782 0.135 - 3TET H48 123 4.363 3.542 0.118 - 3TET H49 124 4.148 3.466 0.211 - 3TET H50 125 4.042 3.872 0.287 - 3TET H51 126 3.924 3.505 0.307 - 3TET H52 127 3.816 3.777 0.252 - 3TET H53 128 3.901 3.752 0.471 - 3TET H54 129 3.993 3.605 0.519 - 3TET H55 130 3.815 3.594 0.494 - 3TET H56 131 4.540 4.081 -0.051 - 3TET H57 132 4.548 3.984 -0.285 - 4TET C67 133 3.779 3.626 0.117 - 4TET O7 134 3.787 3.502 0.095 - 4TET C68 135 3.702 3.699 0.016 - 4TET C69 136 3.606 3.633 -0.056 - 4TET C70 137 3.535 3.705 -0.159 - 4TET C71 138 3.565 3.841 -0.194 - 4TET C72 139 3.479 3.911 -0.292 - 4TET C73 140 3.427 4.045 -0.285 - 4TET C74 141 3.335 4.097 -0.375 - 4TET C75 142 3.300 4.025 -0.497 - 4TET O8 143 3.214 4.074 -0.593 - 4TET C76 144 3.138 4.196 -0.566 - 4TET C77 145 3.357 3.894 -0.504 - 4TET C78 146 3.438 3.838 -0.405 - 4TET C79 147 3.450 4.131 -0.163 - 4TET C80 148 3.493 4.272 -0.178 - 4TET C81 149 3.517 4.351 -0.065 - 4TET C82 150 3.503 4.294 0.065 - 4TET C83 151 3.466 4.163 0.078 - 4TET C84 152 3.438 4.086 -0.035 - 4TET C85 153 3.453 4.105 0.218 - 4TET N4 154 3.558 4.012 0.256 - 4TET C86 155 3.320 4.031 0.235 - 4TET C87 156 3.669 3.899 -0.118 - 4TET C88 157 3.736 3.834 -0.014 - 4TET H58 158 3.575 3.530 -0.036 - 4TET H59 159 3.450 3.654 -0.202 - 4TET H60 160 3.296 4.197 -0.354 - 4TET H61 161 3.070 4.166 -0.485 - 4TET H62 162 3.079 4.221 -0.653 - 4TET H63 163 3.194 4.287 -0.543 - 4TET H64 164 3.332 3.838 -0.594 - 4TET H65 165 3.475 3.738 -0.424 - 4TET H66 166 3.523 4.313 -0.274 - 4TET H67 167 3.546 4.454 -0.079 - 4TET H68 168 3.521 4.358 0.150 - 4TET H69 169 3.408 3.983 -0.017 - 4TET H70 170 3.446 4.187 0.290 - 4TET H71 171 3.551 3.911 0.247 - 4TET H72 172 3.242 4.102 0.207 - 4TET H73 173 3.306 3.993 0.337 - 4TET H74 174 3.315 3.947 0.165 - 4TET H75 175 3.704 4.000 -0.140 - 4TET H76 176 3.811 3.883 0.047 - 5CAP C89 177 4.212 3.063 0.927 - 5CAP O9 178 4.186 2.973 0.820 - 5CAP H77 179 4.225 3.008 1.021 - 5CAP H78 180 4.135 3.140 0.938 - 5CAP H79 181 4.296 3.127 0.901 - 6CAP C90 182 3.865 4.375 0.321 - 6CAP C91 183 3.855 4.222 0.318 - 6CAP C92 184 3.905 4.162 0.449 - 6CAP C93 185 3.942 4.173 0.200 - 6CAP O10 186 3.714 4.188 0.299 - 6CAP C94 187 3.682 4.057 0.287 - 6CAP O11 188 3.746 3.960 0.315 - 6CAP H80 189 3.789 4.414 0.390 - 6CAP H81 190 3.847 4.419 0.223 - 6CAP H82 191 3.965 4.413 0.343 - 6CAP H83 192 3.979 4.228 0.495 - 6CAP H84 193 3.960 4.068 0.440 - 6CAP H85 194 3.819 4.156 0.517 - 6CAP H86 195 3.958 4.064 0.205 - 6CAP H87 196 3.883 4.198 0.111 - 6CAP H88 197 4.037 4.225 0.192 - 4.32716 4.32716 4.32716 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114000.0 - 197 - 1TET C1 1 4.502 3.216 0.454 - 1TET O1 2 4.435 3.298 0.516 - 1TET C2 3 4.418 3.101 0.406 - 1TET C3 4 4.284 3.095 0.429 - 1TET C4 5 4.207 2.995 0.368 - 1TET C5 6 4.268 2.894 0.299 - 1TET C6 7 4.183 2.785 0.242 - 1TET C7 8 4.078 2.800 0.142 - 1TET C8 9 4.020 2.684 0.085 - 1TET C9 10 4.061 2.556 0.121 - 1TET O2 11 4.004 2.452 0.058 - 1TET C10 12 4.084 2.338 0.038 - 1TET C11 13 4.166 2.543 0.211 - 1TET C12 14 4.226 2.652 0.274 - 1TET C13 15 4.031 2.940 0.113 - 1TET C14 16 4.115 3.044 0.079 - 1TET C15 17 4.065 3.170 0.055 - 1TET C16 18 3.930 3.193 0.060 - 1TET C17 19 3.842 3.089 0.091 - 1TET C18 20 3.893 2.966 0.122 - 1TET C19 21 3.696 3.114 0.104 - 1TET N1 22 3.660 3.198 -0.010 - 1TET C20 23 3.654 3.186 0.232 - 1TET C21 24 4.408 2.892 0.290 - 1TET C22 25 4.488 2.996 0.340 - 1TET H1 26 4.236 3.178 0.479 - 1TET H2 27 4.102 2.998 0.392 - 1TET H3 28 3.942 2.697 0.011 - 1TET H4 29 4.189 2.358 0.014 - 1TET H5 30 4.043 2.288 -0.052 - 1TET H6 31 4.071 2.269 0.122 - 1TET H7 32 4.211 2.445 0.228 - 1TET H8 33 4.312 2.637 0.338 - 1TET H9 34 4.222 3.028 0.074 - 1TET H10 35 4.127 3.255 0.032 - 1TET H11 36 3.893 3.292 0.036 - 1TET H12 37 3.823 2.887 0.152 - 1TET H13 38 3.644 3.018 0.099 - 1TET H14 39 3.647 3.299 0.005 - 1TET H15 40 3.692 3.288 0.240 - 1TET H16 41 3.692 3.131 0.320 - 1TET H17 42 3.545 3.186 0.246 - 1TET H18 43 4.461 2.811 0.239 - 1TET H19 44 4.595 2.989 0.325 - 2TET C23 45 3.605 3.159 -0.127 - 2TET O3 46 3.565 3.042 -0.144 - 2TET C24 47 3.588 3.258 -0.239 - 2TET C25 48 3.677 3.368 -0.243 - 2TET C26 49 3.669 3.460 -0.352 - 2TET C27 50 3.581 3.441 -0.461 - 2TET C28 51 3.585 3.532 -0.585 - 2TET C29 52 3.704 3.582 -0.645 - 2TET C30 53 3.694 3.669 -0.754 - 2TET C31 54 3.577 3.707 -0.808 - 2TET O4 55 3.568 3.791 -0.915 - 2TET C32 56 3.685 3.868 -0.957 - 2TET C33 57 3.460 3.651 -0.753 - 2TET C34 58 3.465 3.568 -0.642 - 2TET C35 59 3.834 3.527 -0.613 - 2TET C36 60 3.851 3.387 -0.602 - 2TET C37 61 3.980 3.331 -0.577 - 2TET C38 62 4.092 3.409 -0.557 - 2TET C39 63 4.075 3.555 -0.562 - 2TET C40 64 3.945 3.608 -0.594 - 2TET C41 65 4.191 3.648 -0.552 - 2TET N2 66 4.182 3.735 -0.437 - 2TET C42 67 4.184 3.740 -0.676 - 2TET C43 68 3.498 3.332 -0.457 - 2TET C44 69 3.500 3.240 -0.349 - 2TET H20 70 3.755 3.386 -0.168 - 2TET H21 71 3.741 3.540 -0.346 - 2TET H22 72 3.783 3.700 -0.809 - 2TET H23 73 3.758 3.811 -1.016 - 2TET H24 74 3.732 3.905 -0.866 - 2TET H25 75 3.655 3.953 -1.018 - 2TET H26 76 3.360 3.678 -0.786 - 2TET H27 77 3.368 3.541 -0.604 - 2TET H28 78 3.762 3.331 -0.623 - 2TET H29 79 3.996 3.224 -0.581 - 2TET H30 80 4.193 3.371 -0.544 - 2TET H31 81 3.942 3.718 -0.597 - 2TET H32 82 4.287 3.596 -0.549 - 2TET H33 83 4.100 3.732 -0.376 - 2TET H34 84 4.146 3.690 -0.766 - 2TET H35 85 4.285 3.776 -0.693 - 2TET H36 86 4.127 3.833 -0.668 - 2TET H37 87 3.428 3.308 -0.538 - 2TET H38 88 3.423 3.164 -0.336 - 3TET C45 89 4.289 3.778 -0.370 - 3TET O5 90 4.402 3.770 -0.427 - 3TET C46 91 4.287 3.830 -0.234 - 3TET C47 92 4.179 3.816 -0.151 - 3TET C48 93 4.176 3.858 -0.018 - 3TET C49 94 4.290 3.927 0.032 - 3TET C50 95 4.293 3.979 0.172 - 3TET C51 96 4.237 3.906 0.280 - 3TET C52 97 4.236 3.964 0.410 - 3TET C53 98 4.285 4.093 0.433 - 3TET O6 99 4.284 4.133 0.565 - 3TET C54 100 4.280 4.271 0.589 - 3TET C55 101 4.336 4.168 0.325 - 3TET C56 102 4.344 4.114 0.197 - 3TET C57 103 4.193 3.768 0.271 - 3TET C58 104 4.288 3.665 0.264 - 3TET C59 105 4.248 3.528 0.276 - 3TET C60 106 4.111 3.495 0.288 - 3TET C61 107 4.016 3.596 0.291 - 3TET C62 108 4.059 3.732 0.292 - 3TET C63 109 3.863 3.554 0.306 - 3TET N3 110 3.782 3.633 0.218 - 3TET C64 111 3.821 3.590 0.450 - 3TET C65 112 4.407 3.938 -0.049 - 3TET C66 113 4.402 3.890 -0.179 - 3TET H39 114 4.087 3.771 -0.189 - 3TET H40 115 4.081 3.844 0.034 - 3TET H41 116 4.201 3.904 0.492 - 3TET H42 117 4.378 4.318 0.576 - 3TET H43 118 4.243 4.294 0.689 - 3TET H44 119 4.213 4.317 0.515 - 3TET H45 120 4.375 4.270 0.333 - 3TET H46 121 4.389 4.169 0.114 - 3TET H47 122 4.395 3.683 0.254 - 3TET H48 123 4.320 3.446 0.271 - 3TET H49 124 4.090 3.389 0.303 - 3TET H50 125 3.989 3.812 0.313 - 3TET H51 126 3.851 3.446 0.291 - 3TET H52 127 3.791 3.733 0.236 - 3TET H53 128 3.888 3.542 0.523 - 3TET H54 129 3.718 3.558 0.466 - 3TET H55 130 3.837 3.696 0.470 - 3TET H56 131 4.499 3.983 -0.014 - 3TET H57 132 4.491 3.909 -0.240 - 4TET C67 133 3.725 3.594 0.102 - 4TET O7 134 3.720 3.473 0.073 - 4TET C68 135 3.672 3.686 0.004 - 4TET C69 136 3.566 3.650 -0.080 - 4TET C70 137 3.526 3.728 -0.181 - 4TET C71 138 3.580 3.860 -0.196 - 4TET C72 139 3.527 3.948 -0.305 - 4TET C73 140 3.479 4.084 -0.292 - 4TET C74 141 3.423 4.138 -0.410 - 4TET C75 142 3.418 4.076 -0.533 - 4TET O8 143 3.374 4.151 -0.640 - 4TET C76 144 3.374 4.096 -0.770 - 4TET C77 145 3.475 3.948 -0.545 - 4TET C78 146 3.526 3.886 -0.433 - 4TET C79 147 3.475 4.158 -0.169 - 4TET C80 148 3.491 4.298 -0.171 - 4TET C81 149 3.511 4.371 -0.058 - 4TET C82 150 3.507 4.312 0.069 - 4TET C83 151 3.476 4.175 0.073 - 4TET C84 152 3.466 4.102 -0.043 - 4TET C85 153 3.462 4.103 0.206 - 4TET N4 154 3.569 4.009 0.211 - 4TET C86 155 3.320 4.036 0.217 - 4TET C87 156 3.683 3.900 -0.112 - 4TET C88 157 3.733 3.811 -0.015 - 4TET H58 158 3.509 3.559 -0.064 - 4TET H59 159 3.440 3.705 -0.245 - 4TET H60 160 3.375 4.236 -0.406 - 4TET H61 161 3.469 4.052 -0.801 - 4TET H62 162 3.345 4.178 -0.837 - 4TET H63 163 3.297 4.019 -0.783 - 4TET H64 164 3.487 3.898 -0.641 - 4TET H65 165 3.563 3.784 -0.445 - 4TET H66 166 3.500 4.355 -0.264 - 4TET H67 167 3.523 4.479 -0.052 - 4TET H68 168 3.509 4.369 0.160 - 4TET H69 169 3.436 3.998 -0.042 - 4TET H70 170 3.473 4.174 0.290 - 4TET H71 171 3.593 3.954 0.128 - 4TET H72 172 3.316 3.932 0.178 - 4TET H73 173 3.239 4.097 0.178 - 4TET H74 174 3.302 4.020 0.323 - 4TET H75 175 3.721 4.001 -0.114 - 4TET H76 176 3.813 3.842 0.051 - 5CAP C89 177 4.700 3.332 0.481 - 5CAP O9 178 4.632 3.225 0.416 - 5CAP H77 179 4.684 3.330 0.589 - 5CAP H78 180 4.658 3.427 0.448 - 5CAP H79 181 4.806 3.319 0.455 - 6CAP C90 182 3.732 4.266 0.552 - 6CAP C91 183 3.786 4.147 0.480 - 6CAP C92 184 3.811 4.026 0.574 - 6CAP C93 185 3.917 4.184 0.415 - 6CAP O10 186 3.677 4.125 0.384 - 6CAP C94 187 3.679 4.026 0.295 - 6CAP O11 188 3.769 3.948 0.277 - 6CAP H80 189 3.725 4.352 0.485 - 6CAP H81 190 3.813 4.293 0.622 - 6CAP H82 191 3.637 4.245 0.601 - 6CAP H83 192 3.874 4.056 0.659 - 6CAP H84 193 3.859 3.937 0.532 - 6CAP H85 194 3.715 3.989 0.610 - 6CAP H86 195 3.893 4.254 0.335 - 6CAP H87 196 3.988 4.210 0.495 - 6CAP H88 197 3.957 4.096 0.363 - 4.34659 4.34659 4.34659 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134000.0 - 197 - 1TET C1 1 3.871 2.459 0.434 - 1TET O1 2 3.847 2.363 0.366 - 1TET C2 3 3.955 2.566 0.371 - 1TET C3 4 4.023 2.547 0.245 - 1TET C4 5 4.101 2.654 0.201 - 1TET C5 6 4.119 2.776 0.269 - 1TET C6 7 4.200 2.886 0.203 - 1TET C7 8 4.174 3.028 0.211 - 1TET C8 9 4.250 3.115 0.133 - 1TET C9 10 4.361 3.074 0.054 - 1TET O2 11 4.432 3.172 -0.022 - 1TET C10 12 4.576 3.158 -0.008 - 1TET C11 13 4.391 2.942 0.059 - 1TET C12 14 4.314 2.845 0.127 - 1TET C13 15 4.063 3.093 0.279 - 1TET C14 16 4.082 3.195 0.372 - 1TET C15 17 3.983 3.287 0.414 - 1TET C16 18 3.853 3.261 0.369 - 1TET C17 19 3.824 3.153 0.282 - 1TET C18 20 3.928 3.073 0.236 - 1TET C19 21 3.685 3.119 0.231 - 1TET N1 22 3.671 3.189 0.108 - 1TET C20 23 3.575 3.154 0.334 - 1TET C21 24 4.047 2.798 0.384 - 1TET C22 25 3.966 2.694 0.437 - 1TET H1 26 4.012 2.465 0.175 - 1TET H2 27 4.146 2.645 0.102 - 1TET H3 28 4.231 3.221 0.126 - 1TET H4 29 4.622 3.254 0.019 - 1TET H5 30 4.617 3.124 -0.103 - 1TET H6 31 4.599 3.094 0.079 - 1TET H7 32 4.481 2.907 0.011 - 1TET H8 33 4.343 2.741 0.123 - 1TET H9 34 4.186 3.209 0.398 - 1TET H10 35 4.003 3.370 0.480 - 1TET H11 36 3.785 3.336 0.406 - 1TET H12 37 3.913 2.987 0.170 - 1TET H13 38 3.677 3.010 0.222 - 1TET H14 39 3.730 3.270 0.093 - 1TET H15 40 3.572 3.263 0.345 - 1TET H16 41 3.597 3.117 0.433 - 1TET H17 42 3.479 3.110 0.304 - 1TET H18 43 4.058 2.893 0.434 - 1TET H19 44 3.918 2.720 0.530 - 2TET C23 45 3.591 3.146 0.004 - 2TET O3 46 3.521 3.046 0.019 - 2TET C24 47 3.575 3.225 -0.123 - 2TET C25 48 3.654 3.335 -0.142 - 2TET C26 49 3.640 3.410 -0.262 - 2TET C27 50 3.556 3.374 -0.366 - 2TET C28 51 3.544 3.458 -0.483 - 2TET C29 52 3.657 3.487 -0.571 - 2TET C30 53 3.633 3.571 -0.684 - 2TET C31 54 3.501 3.616 -0.717 - 2TET O4 55 3.466 3.684 -0.837 - 2TET C32 56 3.564 3.707 -0.939 - 2TET C33 57 3.397 3.589 -0.630 - 2TET C34 58 3.421 3.514 -0.511 - 2TET C35 59 3.794 3.433 -0.547 - 2TET C36 60 3.824 3.301 -0.530 - 2TET C37 61 3.954 3.253 -0.516 - 2TET C38 62 4.062 3.339 -0.539 - 2TET C39 63 4.035 3.478 -0.553 - 2TET C40 64 3.903 3.518 -0.560 - 2TET C41 65 4.150 3.572 -0.570 - 2TET N2 66 4.153 3.672 -0.463 - 2TET C42 67 4.131 3.637 -0.705 - 2TET C43 68 3.465 3.271 -0.339 - 2TET C44 69 3.478 3.188 -0.226 - 2TET H20 70 3.727 3.380 -0.075 - 2TET H21 71 3.701 3.497 -0.279 - 2TET H22 72 3.714 3.596 -0.752 - 2TET H23 73 3.635 3.789 -0.924 - 2TET H24 74 3.516 3.739 -1.031 - 2TET H25 75 3.625 3.616 -0.951 - 2TET H26 76 3.296 3.617 -0.660 - 2TET H27 77 3.334 3.491 -0.450 - 2TET H28 78 3.746 3.226 -0.542 - 2TET H29 79 3.971 3.145 -0.516 - 2TET H30 80 4.167 3.310 -0.547 - 2TET H31 81 3.875 3.621 -0.574 - 2TET H32 82 4.247 3.521 -0.575 - 2TET H33 83 4.084 3.668 -0.388 - 2TET H34 84 4.215 3.701 -0.731 - 2TET H35 85 4.045 3.705 -0.699 - 2TET H36 86 4.126 3.564 -0.786 - 2TET H37 87 3.392 3.243 -0.414 - 2TET H38 88 3.420 3.097 -0.211 - 3TET C45 89 4.267 3.753 -0.440 - 3TET O5 90 4.353 3.757 -0.530 - 3TET C46 91 4.283 3.834 -0.317 - 3TET C47 92 4.191 3.841 -0.224 - 3TET C48 93 4.206 3.903 -0.100 - 3TET C49 94 4.324 3.964 -0.060 - 3TET C50 95 4.346 4.025 0.074 - 3TET C51 96 4.319 3.957 0.190 - 3TET C52 97 4.343 4.022 0.315 - 3TET C53 98 4.401 4.148 0.323 - 3TET O6 99 4.424 4.193 0.452 - 3TET C54 100 4.476 4.329 0.473 - 3TET C55 101 4.427 4.219 0.203 - 3TET C56 102 4.401 4.150 0.082 - 3TET C57 103 4.266 3.819 0.187 - 3TET C58 104 4.350 3.711 0.136 - 3TET C59 105 4.299 3.583 0.130 - 3TET C60 106 4.170 3.561 0.174 - 3TET C61 107 4.093 3.656 0.239 - 3TET C62 108 4.148 3.786 0.245 - 3TET C63 109 3.963 3.618 0.296 - 3TET N3 110 3.877 3.708 0.211 - 3TET C64 111 3.953 3.659 0.439 - 3TET C65 112 4.428 3.957 -0.154 - 3TET C66 113 4.411 3.889 -0.279 - 3TET H39 114 4.092 3.800 -0.246 - 3TET H40 115 4.126 3.902 -0.026 - 3TET H41 116 4.338 3.975 0.412 - 3TET H42 117 4.493 4.352 0.579 - 3TET H43 118 4.404 4.403 0.439 - 3TET H44 119 4.568 4.344 0.416 - 3TET H45 120 4.461 4.322 0.206 - 3TET H46 121 4.414 4.218 -0.001 - 3TET H47 122 4.447 3.726 0.089 - 3TET H48 123 4.362 3.505 0.089 - 3TET H49 124 4.137 3.459 0.156 - 3TET H50 125 4.085 3.862 0.289 - 3TET H51 126 3.945 3.512 0.280 - 3TET H52 127 3.899 3.807 0.206 - 3TET H53 128 3.857 3.629 0.482 - 3TET H54 129 3.955 3.768 0.453 - 3TET H55 130 4.037 3.618 0.496 - 3TET H56 131 4.526 4.001 -0.139 - 3TET H57 132 4.497 3.874 -0.343 - 4TET C67 133 3.766 3.665 0.141 - 4TET O7 134 3.721 3.555 0.175 - 4TET C68 135 3.707 3.736 0.025 - 4TET C69 136 3.585 3.686 -0.030 - 4TET C70 137 3.523 3.743 -0.140 - 4TET C71 138 3.585 3.851 -0.201 - 4TET C72 139 3.514 3.927 -0.305 - 4TET C73 140 3.484 4.070 -0.290 - 4TET C74 141 3.404 4.137 -0.385 - 4TET C75 142 3.369 4.072 -0.505 - 4TET O8 143 3.287 4.122 -0.604 - 4TET C76 144 3.274 4.266 -0.597 - 4TET C77 145 3.411 3.938 -0.524 - 4TET C78 146 3.473 3.869 -0.423 - 4TET C79 147 3.530 4.154 -0.181 - 4TET C80 148 3.604 4.268 -0.217 - 4TET C81 149 3.658 4.356 -0.123 - 4TET C82 150 3.645 4.317 0.011 - 4TET C83 151 3.582 4.201 0.050 - 4TET C84 152 3.524 4.118 -0.045 - 4TET C85 153 3.580 4.163 0.192 - 4TET N4 154 3.670 4.054 0.218 - 4TET C86 155 3.442 4.126 0.232 - 4TET C87 156 3.706 3.901 -0.151 - 4TET C88 157 3.762 3.847 -0.038 - 4TET H58 158 3.532 3.603 0.016 - 4TET H59 159 3.433 3.694 -0.178 - 4TET H60 160 3.357 4.233 -0.362 - 4TET H61 161 3.248 4.307 -0.696 - 4TET H62 162 3.362 4.327 -0.573 - 4TET H63 163 3.197 4.301 -0.527 - 4TET H64 164 3.387 3.895 -0.621 - 4TET H65 165 3.493 3.765 -0.445 - 4TET H66 166 3.623 4.293 -0.320 - 4TET H67 167 3.720 4.441 -0.150 - 4TET H68 168 3.690 4.384 0.086 - 4TET H69 169 3.474 4.025 -0.022 - 4TET H70 170 3.600 4.253 0.250 - 4TET H71 171 3.657 3.964 0.170 - 4TET H72 172 3.384 4.219 0.239 - 4TET H73 173 3.445 4.092 0.336 - 4TET H74 174 3.391 4.046 0.178 - 4TET H75 175 3.750 3.985 -0.204 - 4TET H76 176 3.858 3.883 -0.004 - 5CAP C89 177 3.737 2.362 0.611 - 5CAP O9 178 3.823 2.473 0.562 - 5CAP H77 179 3.690 2.380 0.709 - 5CAP H78 180 3.805 2.278 0.628 - 5CAP H79 181 3.660 2.337 0.537 - 6CAP C90 182 3.943 4.388 0.391 - 6CAP C91 183 3.965 4.247 0.340 - 6CAP C92 184 4.043 4.162 0.440 - 6CAP C93 185 4.053 4.257 0.211 - 6CAP O10 186 3.831 4.195 0.322 - 6CAP C94 187 3.806 4.079 0.250 - 6CAP O11 188 3.882 3.987 0.236 - 6CAP H80 189 3.881 4.385 0.480 - 6CAP H81 190 3.897 4.446 0.311 - 6CAP H82 191 4.041 4.432 0.413 - 6CAP H83 192 4.065 4.067 0.393 - 6CAP H84 193 3.981 4.129 0.524 - 6CAP H85 194 4.140 4.190 0.484 - 6CAP H86 195 4.074 4.159 0.168 - 6CAP H87 196 4.000 4.315 0.135 - 6CAP H88 197 4.149 4.302 0.237 - 4.35566 4.35566 4.35566 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144000.0 - 197 - 1TET C1 1 3.833 2.920 0.680 - 1TET O1 2 3.720 2.903 0.722 - 1TET C2 3 3.878 2.840 0.562 - 1TET C3 4 3.790 2.750 0.493 - 1TET C4 5 3.837 2.683 0.384 - 1TET C5 6 3.973 2.712 0.338 - 1TET C6 7 4.031 2.643 0.213 - 1TET C7 8 4.076 2.719 0.099 - 1TET C8 9 4.113 2.643 -0.012 - 1TET C9 10 4.112 2.505 -0.020 - 1TET O2 11 4.141 2.453 -0.141 - 1TET C10 12 4.141 2.307 -0.156 - 1TET C11 13 4.078 2.431 0.095 - 1TET C12 14 4.030 2.502 0.206 - 1TET C13 15 4.091 2.871 0.086 - 1TET C14 16 4.204 2.926 0.026 - 1TET C15 17 4.209 3.063 0.005 - 1TET C16 18 4.102 3.145 0.036 - 1TET C17 19 3.992 3.092 0.104 - 1TET C18 20 3.987 2.956 0.124 - 1TET C19 21 3.874 3.180 0.136 - 1TET N1 22 3.841 3.252 0.020 - 1TET C20 23 3.912 3.276 0.244 - 1TET C21 24 4.048 2.813 0.396 - 1TET C22 25 3.997 2.872 0.510 - 1TET H1 26 3.688 2.718 0.510 - 1TET H2 27 3.778 2.614 0.325 - 1TET H3 28 4.151 2.698 -0.097 - 1TET H4 29 4.049 2.264 -0.117 - 1TET H5 30 4.229 2.255 -0.117 - 1TET H6 31 4.147 2.284 -0.264 - 1TET H7 32 4.079 2.322 0.097 - 1TET H8 33 4.004 2.436 0.290 - 1TET H9 34 4.286 2.860 0.001 - 1TET H10 35 4.300 3.104 -0.039 - 1TET H11 36 4.111 3.250 0.016 - 1TET H12 37 3.904 2.907 0.172 - 1TET H13 38 3.791 3.118 0.172 - 1TET H14 39 3.883 3.344 0.016 - 1TET H15 40 3.833 3.346 0.270 - 1TET H16 41 4.004 3.331 0.223 - 1TET H17 42 3.927 3.215 0.334 - 1TET H18 43 4.142 2.838 0.348 - 1TET H19 44 4.064 2.948 0.551 - 2TET C23 45 3.772 3.200 -0.093 - 2TET O3 46 3.723 3.092 -0.088 - 2TET C24 47 3.755 3.276 -0.220 - 2TET C25 48 3.824 3.397 -0.248 - 2TET C26 49 3.798 3.469 -0.362 - 2TET C27 50 3.702 3.430 -0.457 - 2TET C28 51 3.680 3.514 -0.582 - 2TET C29 52 3.772 3.575 -0.670 - 2TET C30 53 3.730 3.663 -0.773 - 2TET C31 54 3.594 3.693 -0.798 - 2TET O4 55 3.567 3.778 -0.898 - 2TET C32 56 3.439 3.782 -0.958 - 2TET C33 57 3.505 3.624 -0.715 - 2TET C34 58 3.547 3.544 -0.610 - 2TET C35 59 3.922 3.553 -0.642 - 2TET C36 60 3.975 3.423 -0.627 - 2TET C37 61 4.112 3.410 -0.601 - 2TET C38 62 4.197 3.522 -0.586 - 2TET C39 63 4.148 3.651 -0.615 - 2TET C40 64 4.009 3.665 -0.648 - 2TET C41 65 4.247 3.764 -0.615 - 2TET N2 66 4.237 3.856 -0.500 - 2TET C42 67 4.241 3.842 -0.746 - 2TET C43 68 3.639 3.307 -0.434 - 2TET C44 69 3.661 3.232 -0.314 - 2TET H20 70 3.896 3.428 -0.172 - 2TET H21 71 3.859 3.557 -0.377 - 2TET H22 72 3.800 3.720 -0.833 - 2TET H23 73 3.410 3.684 -0.998 - 2TET H24 74 3.439 3.849 -1.045 - 2TET H25 75 3.359 3.815 -0.890 - 2TET H26 76 3.403 3.648 -0.739 - 2TET H27 77 3.472 3.500 -0.546 - 2TET H28 78 3.909 3.338 -0.615 - 2TET H29 79 4.151 3.312 -0.576 - 2TET H30 80 4.301 3.512 -0.559 - 2TET H31 81 3.969 3.759 -0.684 - 2TET H32 82 4.348 3.721 -0.604 - 2TET H33 83 4.147 3.852 -0.453 - 2TET H34 84 4.305 3.931 -0.747 - 2TET H35 85 4.141 3.881 -0.770 - 2TET H36 86 4.265 3.778 -0.830 - 2TET H37 87 3.575 3.267 -0.512 - 2TET H38 88 3.607 3.139 -0.302 - 3TET C45 89 4.349 3.890 -0.429 - 3TET O5 90 4.459 3.880 -0.482 - 3TET C46 91 4.328 3.972 -0.303 - 3TET C47 92 4.208 3.984 -0.231 - 3TET C48 93 4.204 4.032 -0.104 - 3TET C49 94 4.318 4.096 -0.048 - 3TET C50 95 4.313 4.160 0.088 - 3TET C51 96 4.294 4.093 0.209 - 3TET C52 97 4.281 4.157 0.335 - 3TET C53 98 4.300 4.292 0.343 - 3TET O6 99 4.298 4.344 0.473 - 3TET C54 100 4.329 4.485 0.477 - 3TET C55 101 4.325 4.363 0.221 - 3TET C56 102 4.324 4.297 0.097 - 3TET C57 103 4.297 3.946 0.213 - 3TET C58 104 4.417 3.870 0.167 - 3TET C59 105 4.408 3.727 0.161 - 3TET C60 106 4.292 3.663 0.202 - 3TET C61 107 4.182 3.735 0.254 - 3TET C62 108 4.181 3.874 0.253 - 3TET C63 109 4.059 3.656 0.298 - 3TET N3 110 3.950 3.695 0.212 - 3TET C64 111 4.019 3.685 0.438 - 3TET C65 112 4.436 4.101 -0.119 - 3TET C66 113 4.443 4.031 -0.239 - 3TET H39 114 4.122 3.946 -0.287 - 3TET H40 115 4.111 4.033 -0.046 - 3TET H41 116 4.259 4.106 0.427 - 3TET H42 117 4.417 4.508 0.416 - 3TET H43 118 4.355 4.516 0.578 - 3TET H44 119 4.254 4.550 0.433 - 3TET H45 120 4.337 4.470 0.224 - 3TET H46 121 4.335 4.341 -0.001 - 3TET H47 122 4.499 3.924 0.120 - 3TET H48 123 4.489 3.671 0.118 - 3TET H49 124 4.298 3.555 0.197 - 3TET H50 125 4.097 3.933 0.288 - 3TET H51 126 4.071 3.548 0.291 - 3TET H52 127 3.898 3.779 0.232 - 3TET H53 128 3.931 3.627 0.461 - 3TET H54 129 4.002 3.791 0.461 - 3TET H55 130 4.096 3.656 0.511 - 3TET H56 131 4.529 4.142 -0.080 - 3TET H57 132 4.537 4.031 -0.294 - 4TET C67 133 3.915 3.635 0.095 - 4TET O7 134 3.962 3.530 0.054 - 4TET C68 135 3.804 3.691 0.014 - 4TET C69 136 3.707 3.607 -0.032 - 4TET C70 137 3.600 3.662 -0.104 - 4TET C71 138 3.595 3.794 -0.145 - 4TET C72 139 3.483 3.843 -0.221 - 4TET C73 140 3.415 3.962 -0.196 - 4TET C74 141 3.312 3.999 -0.283 - 4TET C75 142 3.264 3.920 -0.386 - 4TET O8 143 3.164 3.964 -0.466 - 4TET C76 144 3.073 3.868 -0.532 - 4TET C77 145 3.335 3.803 -0.410 - 4TET C78 146 3.441 3.761 -0.329 - 4TET C79 147 3.443 4.060 -0.080 - 4TET C80 148 3.466 4.196 -0.106 - 4TET C81 149 3.493 4.286 -0.002 - 4TET C82 150 3.507 4.236 0.130 - 4TET C83 151 3.481 4.103 0.158 - 4TET C84 152 3.445 4.015 0.052 - 4TET C85 153 3.497 4.046 0.297 - 4TET N4 154 3.616 3.970 0.290 - 4TET C86 155 3.379 3.955 0.340 - 4TET C87 156 3.700 3.882 -0.103 - 4TET C88 157 3.803 3.831 -0.024 - 4TET H58 158 3.714 3.501 -0.009 - 4TET H59 159 3.521 3.592 -0.131 - 4TET H60 160 3.254 4.087 -0.260 - 4TET H61 161 3.123 3.799 -0.601 - 4TET H62 162 2.997 3.930 -0.581 - 4TET H63 163 3.017 3.807 -0.461 - 4TET H64 164 3.312 3.732 -0.488 - 4TET H65 165 3.495 3.668 -0.352 - 4TET H66 166 3.464 4.236 -0.208 - 4TET H67 167 3.510 4.391 -0.019 - 4TET H68 168 3.533 4.306 0.208 - 4TET H69 169 3.425 3.910 0.067 - 4TET H70 170 3.502 4.129 0.368 - 4TET H71 171 3.625 3.902 0.214 - 4TET H72 172 3.387 3.936 0.448 - 4TET H73 173 3.378 3.855 0.296 - 4TET H74 174 3.293 4.014 0.309 - 4TET H75 175 3.689 3.985 -0.133 - 4TET H76 176 3.877 3.900 0.017 - 5CAP C89 177 3.879 3.061 0.859 - 5CAP O9 178 3.929 2.998 0.740 - 5CAP H77 179 3.850 2.982 0.928 - 5CAP H78 180 3.790 3.124 0.842 - 5CAP H79 181 3.959 3.123 0.900 - 6CAP C90 182 3.988 4.152 0.482 - 6CAP C91 183 3.881 4.208 0.380 - 6CAP C92 184 3.947 4.217 0.238 - 6CAP C93 185 3.846 4.343 0.434 - 6CAP O10 186 3.749 4.138 0.381 - 6CAP C94 187 3.737 4.019 0.319 - 6CAP O11 188 3.828 3.950 0.291 - 6CAP H80 189 4.030 4.056 0.447 - 6CAP H81 190 3.935 4.132 0.575 - 6CAP H82 191 4.069 4.220 0.510 - 6CAP H83 192 3.980 4.120 0.200 - 6CAP H84 193 4.029 4.289 0.241 - 6CAP H85 194 3.865 4.249 0.173 - 6CAP H86 195 3.785 4.399 0.361 - 6CAP H87 196 3.791 4.331 0.527 - 6CAP H88 197 3.937 4.400 0.449 - 4.32792 4.32792 4.32792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146000.0 - 197 - 1TET C1 1 3.836 2.964 0.671 - 1TET O1 2 3.738 2.910 0.719 - 1TET C2 3 3.921 2.885 0.584 - 1TET C3 4 3.900 2.745 0.556 - 1TET C4 5 3.974 2.669 0.462 - 1TET C5 6 4.074 2.730 0.382 - 1TET C6 7 4.143 2.654 0.281 - 1TET C7 8 4.180 2.717 0.158 - 1TET C8 9 4.240 2.640 0.058 - 1TET C9 10 4.276 2.505 0.084 - 1TET O2 11 4.339 2.429 -0.012 - 1TET C10 12 4.399 2.305 0.017 - 1TET C11 13 4.253 2.449 0.211 - 1TET C12 14 4.186 2.524 0.306 - 1TET C13 15 4.149 2.849 0.108 - 1TET C14 16 4.259 2.932 0.060 - 1TET C15 17 4.231 3.068 0.037 - 1TET C16 18 4.106 3.121 0.054 - 1TET C17 19 3.998 3.046 0.103 - 1TET C18 20 4.018 2.903 0.120 - 1TET C19 21 3.860 3.103 0.124 - 1TET N1 22 3.821 3.195 0.012 - 1TET C20 23 3.846 3.179 0.259 - 1TET C21 24 4.098 2.875 0.409 - 1TET C22 25 4.024 2.944 0.509 - 1TET H1 26 3.825 2.685 0.609 - 1TET H2 27 3.960 2.564 0.444 - 1TET H3 28 4.259 2.672 -0.044 - 1TET H4 29 4.472 2.274 -0.057 - 1TET H5 30 4.314 2.234 0.014 - 1TET H6 31 4.451 2.291 0.111 - 1TET H7 32 4.300 2.359 0.249 - 1TET H8 33 4.170 2.488 0.408 - 1TET H9 34 4.364 2.903 0.055 - 1TET H10 35 4.307 3.130 -0.010 - 1TET H11 36 4.097 3.226 0.030 - 1TET H12 37 3.937 2.848 0.167 - 1TET H13 38 3.785 3.023 0.122 - 1TET H14 39 3.806 3.294 0.033 - 1TET H15 40 3.849 3.111 0.345 - 1TET H16 41 3.748 3.228 0.262 - 1TET H17 42 3.924 3.256 0.267 - 1TET H18 43 4.182 2.921 0.356 - 1TET H19 44 4.044 3.048 0.534 - 2TET C23 45 3.762 3.151 -0.107 - 2TET O3 46 3.747 3.034 -0.123 - 2TET C24 47 3.724 3.240 -0.217 - 2TET C25 48 3.769 3.369 -0.226 - 2TET C26 49 3.731 3.452 -0.326 - 2TET C27 50 3.662 3.400 -0.440 - 2TET C28 51 3.614 3.499 -0.539 - 2TET C29 52 3.703 3.561 -0.630 - 2TET C30 53 3.648 3.655 -0.719 - 2TET C31 54 3.514 3.690 -0.719 - 2TET O4 55 3.450 3.771 -0.812 - 2TET C32 56 3.524 3.885 -0.855 - 2TET C33 57 3.424 3.629 -0.630 - 2TET C34 58 3.474 3.530 -0.539 - 2TET C35 59 3.849 3.529 -0.645 - 2TET C36 60 3.904 3.398 -0.643 - 2TET C37 61 4.044 3.381 -0.662 - 2TET C38 62 4.129 3.490 -0.670 - 2TET C39 63 4.077 3.619 -0.668 - 2TET C40 64 3.939 3.639 -0.656 - 2TET C41 65 4.175 3.735 -0.676 - 2TET N2 66 4.169 3.816 -0.553 - 2TET C42 67 4.139 3.825 -0.800 - 2TET C43 68 3.615 3.268 -0.435 - 2TET C44 69 3.642 3.193 -0.321 - 2TET H20 70 3.826 3.408 -0.142 - 2TET H21 71 3.770 3.554 -0.331 - 2TET H22 72 3.702 3.703 -0.799 - 2TET H23 73 3.613 3.870 -0.917 - 2TET H24 74 3.544 3.955 -0.774 - 2TET H25 75 3.462 3.946 -0.922 - 2TET H26 76 3.320 3.659 -0.628 - 2TET H27 77 3.397 3.477 -0.485 - 2TET H28 78 3.843 3.309 -0.646 - 2TET H29 79 4.091 3.283 -0.663 - 2TET H30 80 4.232 3.461 -0.685 - 2TET H31 81 3.899 3.739 -0.646 - 2TET H32 82 4.277 3.700 -0.694 - 2TET H33 83 4.103 3.787 -0.480 - 2TET H34 84 4.207 3.911 -0.794 - 2TET H35 85 4.035 3.856 -0.792 - 2TET H36 86 4.145 3.772 -0.897 - 2TET H37 87 3.565 3.226 -0.522 - 2TET H38 88 3.605 3.091 -0.323 - 3TET C45 89 4.260 3.912 -0.511 - 3TET O5 90 4.334 3.957 -0.594 - 3TET C46 91 4.249 3.964 -0.373 - 3TET C47 92 4.148 3.923 -0.280 - 3TET C48 93 4.147 3.973 -0.150 - 3TET C49 94 4.248 4.063 -0.108 - 3TET C50 95 4.251 4.115 0.027 - 3TET C51 96 4.248 4.036 0.145 - 3TET C52 97 4.261 4.102 0.268 - 3TET C53 98 4.271 4.240 0.281 - 3TET O6 99 4.292 4.301 0.403 - 3TET C54 100 4.413 4.271 0.474 - 3TET C55 101 4.274 4.322 0.164 - 3TET C56 102 4.257 4.262 0.039 - 3TET C57 103 4.258 3.887 0.142 - 3TET C58 104 4.377 3.815 0.120 - 3TET C59 105 4.376 3.678 0.135 - 3TET C60 106 4.264 3.607 0.175 - 3TET C61 107 4.149 3.678 0.199 - 3TET C62 108 4.145 3.818 0.183 - 3TET C63 109 4.025 3.597 0.242 - 3TET N3 110 3.910 3.660 0.175 - 3TET C64 111 4.015 3.590 0.395 - 3TET C65 112 4.343 4.111 -0.196 - 3TET C66 113 4.343 4.056 -0.323 - 3TET H39 114 4.073 3.851 -0.311 - 3TET H40 115 4.071 3.934 -0.082 - 3TET H41 116 4.269 4.029 0.349 - 3TET H42 117 4.430 4.164 0.491 - 3TET H43 118 4.412 4.329 0.566 - 3TET H44 119 4.496 4.312 0.416 - 3TET H45 120 4.278 4.432 0.165 - 3TET H46 121 4.258 4.328 -0.047 - 3TET H47 122 4.469 3.870 0.099 - 3TET H48 123 4.469 3.627 0.119 - 3TET H49 124 4.262 3.499 0.181 - 3TET H50 125 4.055 3.877 0.197 - 3TET H51 126 4.041 3.494 0.206 - 3TET H52 127 3.904 3.762 0.172 - 3TET H53 128 4.110 3.566 0.445 - 3TET H54 129 3.936 3.517 0.412 - 3TET H55 130 3.970 3.682 0.433 - 3TET H56 131 4.418 4.184 -0.167 - 3TET H57 132 4.411 4.086 -0.403 - 4TET C67 133 3.818 3.608 0.086 - 4TET O7 134 3.795 3.490 0.085 - 4TET C68 135 3.744 3.693 -0.005 - 4TET C69 136 3.628 3.646 -0.070 - 4TET C70 137 3.548 3.727 -0.150 - 4TET C71 138 3.580 3.863 -0.175 - 4TET C72 139 3.497 3.947 -0.264 - 4TET C73 140 3.456 4.076 -0.227 - 4TET C74 141 3.385 4.155 -0.319 - 4TET C75 142 3.364 4.107 -0.448 - 4TET O8 143 3.306 4.196 -0.533 - 4TET C76 144 3.375 4.217 -0.656 - 4TET C77 145 3.408 3.976 -0.481 - 4TET C78 146 3.468 3.896 -0.392 - 4TET C79 147 3.489 4.137 -0.094 - 4TET C80 148 3.509 4.279 -0.089 - 4TET C81 149 3.536 4.339 0.035 - 4TET C82 150 3.531 4.268 0.150 - 4TET C83 151 3.493 4.133 0.148 - 4TET C84 152 3.476 4.069 0.025 - 4TET C85 153 3.485 4.050 0.280 - 4TET N4 154 3.598 3.958 0.283 - 4TET C86 155 3.354 3.974 0.306 - 4TET C87 156 3.694 3.906 -0.111 - 4TET C88 157 3.778 3.827 -0.029 - 4TET H58 158 3.595 3.543 -0.064 - 4TET H59 159 3.465 3.676 -0.198 - 4TET H60 160 3.347 4.253 -0.292 - 4TET H61 161 3.456 4.287 -0.637 - 4TET H62 162 3.301 4.251 -0.730 - 4TET H63 163 3.417 4.126 -0.698 - 4TET H64 164 3.389 3.933 -0.579 - 4TET H65 165 3.488 3.793 -0.418 - 4TET H66 166 3.517 4.346 -0.173 - 4TET H67 167 3.551 4.446 0.045 - 4TET H68 168 3.546 4.325 0.240 - 4TET H69 169 3.451 3.963 0.022 - 4TET H70 170 3.493 4.118 0.365 - 4TET H71 171 3.608 3.894 0.204 - 4TET H72 172 3.325 3.914 0.219 - 4TET H73 173 3.277 4.050 0.319 - 4TET H74 174 3.361 3.908 0.393 - 4TET H75 175 3.727 4.007 -0.137 - 4TET H76 176 3.861 3.880 0.016 - 5CAP C89 177 3.755 3.176 0.751 - 5CAP O9 178 3.859 3.101 0.682 - 5CAP H77 179 3.661 3.169 0.694 - 5CAP H78 180 3.772 3.283 0.739 - 5CAP H79 181 3.746 3.143 0.856 - 6CAP C90 182 3.934 4.039 0.538 - 6CAP C91 183 3.843 4.151 0.481 - 6CAP C92 184 3.911 4.232 0.372 - 6CAP C93 185 3.804 4.241 0.596 - 6CAP O10 186 3.719 4.091 0.437 - 6CAP C94 187 3.718 3.999 0.341 - 6CAP O11 188 3.814 3.942 0.288 - 6CAP H80 189 4.002 4.076 0.614 - 6CAP H81 190 3.996 3.989 0.462 - 6CAP H82 191 3.873 3.956 0.578 - 6CAP H83 192 3.838 4.296 0.323 - 6CAP H84 193 3.965 4.170 0.300 - 6CAP H85 194 3.990 4.286 0.425 - 6CAP H86 195 3.720 4.200 0.652 - 6CAP H87 196 3.893 4.253 0.659 - 6CAP H88 197 3.784 4.340 0.555 - 4.33528 4.33528 4.33528 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148000.0 - 197 - 1TET C1 1 3.990 3.185 0.626 - 1TET O1 2 3.902 3.191 0.707 - 1TET C2 3 4.002 3.062 0.546 - 1TET C3 4 3.922 2.955 0.571 - 1TET C4 5 3.948 2.833 0.507 - 1TET C5 6 4.047 2.820 0.408 - 1TET C6 7 4.052 2.702 0.321 - 1TET C7 8 4.060 2.710 0.180 - 1TET C8 9 4.055 2.587 0.111 - 1TET C9 10 4.041 2.460 0.169 - 1TET O2 11 4.029 2.353 0.088 - 1TET C10 12 3.994 2.225 0.149 - 1TET C11 13 4.032 2.461 0.310 - 1TET C12 14 4.041 2.581 0.385 - 1TET C13 15 4.063 2.830 0.103 - 1TET C14 16 4.172 2.862 0.017 - 1TET C15 17 4.175 2.980 -0.061 - 1TET C16 18 4.064 3.065 -0.051 - 1TET C17 19 3.952 3.032 0.029 - 1TET C18 20 3.953 2.914 0.106 - 1TET C19 21 3.832 3.116 0.044 - 1TET N1 22 3.816 3.202 -0.071 - 1TET C20 23 3.831 3.209 0.159 - 1TET C21 24 4.130 2.928 0.394 - 1TET C22 25 4.116 3.042 0.460 - 1TET H1 26 3.833 2.953 0.636 - 1TET H2 27 3.892 2.740 0.515 - 1TET H3 28 4.060 2.602 0.004 - 1TET H4 29 3.897 2.223 0.199 - 1TET H5 30 4.064 2.189 0.225 - 1TET H6 31 3.992 2.150 0.070 - 1TET H7 32 4.014 2.370 0.368 - 1TET H8 33 4.040 2.570 0.493 - 1TET H9 34 4.258 2.797 0.029 - 1TET H10 35 4.257 2.999 -0.129 - 1TET H11 36 4.069 3.161 -0.101 - 1TET H12 37 3.867 2.886 0.167 - 1TET H13 38 3.751 3.044 0.059 - 1TET H14 39 3.866 3.291 -0.070 - 1TET H15 40 3.844 3.144 0.247 - 1TET H16 41 3.741 3.272 0.161 - 1TET H17 42 3.922 3.268 0.157 - 1TET H18 43 4.216 2.910 0.328 - 1TET H19 44 4.186 3.125 0.452 - 2TET C23 45 3.749 3.164 -0.189 - 2TET O3 46 3.697 3.054 -0.193 - 2TET C24 47 3.739 3.255 -0.308 - 2TET C25 48 3.791 3.385 -0.291 - 2TET C26 49 3.763 3.482 -0.387 - 2TET C27 50 3.692 3.453 -0.500 - 2TET C28 51 3.671 3.559 -0.598 - 2TET C29 52 3.782 3.642 -0.641 - 2TET C30 53 3.744 3.747 -0.728 - 2TET C31 54 3.612 3.776 -0.762 - 2TET O4 55 3.599 3.871 -0.863 - 2TET C32 56 3.470 3.886 -0.914 - 2TET C33 57 3.505 3.700 -0.705 - 2TET C34 58 3.534 3.592 -0.632 - 2TET C35 59 3.929 3.609 -0.633 - 2TET C36 60 3.977 3.477 -0.627 - 2TET C37 61 4.114 3.448 -0.631 - 2TET C38 62 4.210 3.554 -0.639 - 2TET C39 63 4.163 3.690 -0.643 - 2TET C40 64 4.025 3.712 -0.638 - 2TET C41 65 4.262 3.803 -0.648 - 2TET N2 66 4.247 3.875 -0.527 - 2TET C42 67 4.233 3.889 -0.773 - 2TET C43 68 3.647 3.319 -0.519 - 2TET C44 69 3.663 3.223 -0.420 - 2TET H20 70 3.849 3.405 -0.201 - 2TET H21 71 3.816 3.576 -0.378 - 2TET H22 72 3.824 3.801 -0.776 - 2TET H23 73 3.472 3.970 -0.985 - 2TET H24 74 3.407 3.921 -0.832 - 2TET H25 75 3.426 3.796 -0.957 - 2TET H26 76 3.403 3.718 -0.735 - 2TET H27 77 3.456 3.529 -0.591 - 2TET H28 78 3.908 3.394 -0.627 - 2TET H29 79 4.150 3.347 -0.619 - 2TET H30 80 4.316 3.530 -0.642 - 2TET H31 81 3.993 3.815 -0.640 - 2TET H32 82 4.360 3.756 -0.647 - 2TET H33 83 4.151 3.890 -0.494 - 2TET H34 84 4.307 3.970 -0.777 - 2TET H35 85 4.132 3.931 -0.770 - 2TET H36 86 4.246 3.822 -0.858 - 2TET H37 87 3.595 3.298 -0.612 - 2TET H38 88 3.620 3.126 -0.442 - 3TET C45 89 4.351 3.946 -0.473 - 3TET O5 90 4.459 3.954 -0.537 - 3TET C46 91 4.340 4.008 -0.336 - 3TET C47 92 4.237 3.964 -0.253 - 3TET C48 93 4.220 4.016 -0.122 - 3TET C49 94 4.314 4.105 -0.079 - 3TET C50 95 4.297 4.160 0.051 - 3TET C51 96 4.279 4.075 0.165 - 3TET C52 97 4.245 4.129 0.292 - 3TET C53 98 4.246 4.271 0.307 - 3TET O6 99 4.214 4.323 0.427 - 3TET C54 100 4.283 4.450 0.458 - 3TET C55 101 4.271 4.348 0.190 - 3TET C56 102 4.303 4.295 0.070 - 3TET C57 103 4.295 3.921 0.155 - 3TET C58 104 4.421 3.872 0.111 - 3TET C59 105 4.435 3.736 0.095 - 3TET C60 106 4.332 3.649 0.130 - 3TET C61 107 4.208 3.704 0.177 - 3TET C62 108 4.184 3.844 0.189 - 3TET C63 109 4.103 3.601 0.213 - 3TET N3 110 3.974 3.648 0.165 - 3TET C64 111 4.102 3.570 0.364 - 3TET C65 112 4.420 4.151 -0.162 - 3TET C66 113 4.435 4.090 -0.286 - 3TET H39 114 4.168 3.887 -0.288 - 3TET H40 115 4.131 3.994 -0.064 - 3TET H41 116 4.233 4.067 0.380 - 3TET H42 117 4.292 4.453 0.566 - 3TET H43 118 4.225 4.536 0.423 - 3TET H44 119 4.382 4.447 0.413 - 3TET H45 120 4.266 4.456 0.188 - 3TET H46 121 4.323 4.357 -0.016 - 3TET H47 122 4.497 3.936 0.067 - 3TET H48 123 4.530 3.700 0.057 - 3TET H49 124 4.336 3.541 0.121 - 3TET H50 125 4.090 3.885 0.222 - 3TET H51 126 4.117 3.502 0.169 - 3TET H52 127 3.934 3.735 0.196 - 3TET H53 128 4.067 3.654 0.425 - 3TET H54 129 4.200 3.535 0.397 - 3TET H55 130 4.033 3.487 0.381 - 3TET H56 131 4.496 4.220 -0.123 - 3TET H57 132 4.526 4.105 -0.342 - 4TET C67 133 3.896 3.588 0.063 - 4TET O7 134 3.930 3.486 0.015 - 4TET C68 135 3.777 3.659 0.007 - 4TET C69 136 3.670 3.582 -0.039 - 4TET C70 137 3.567 3.643 -0.114 - 4TET C71 138 3.572 3.778 -0.154 - 4TET C72 139 3.464 3.845 -0.226 - 4TET C73 140 3.404 3.969 -0.189 - 4TET C74 141 3.306 4.025 -0.271 - 4TET C75 142 3.284 3.969 -0.398 - 4TET O8 143 3.192 4.037 -0.478 - 4TET C76 144 3.195 4.021 -0.622 - 4TET C77 145 3.346 3.856 -0.437 - 4TET C78 146 3.433 3.791 -0.353 - 4TET C79 147 3.436 4.034 -0.068 - 4TET C80 148 3.455 4.180 -0.057 - 4TET C81 149 3.488 4.232 0.062 - 4TET C82 150 3.492 4.156 0.179 - 4TET C83 151 3.472 4.020 0.174 - 4TET C84 152 3.446 3.961 0.051 - 4TET C85 153 3.476 3.935 0.300 - 4TET N4 154 3.601 3.853 0.294 - 4TET C86 155 3.367 3.832 0.320 - 4TET C87 156 3.683 3.853 -0.107 - 4TET C88 157 3.785 3.792 -0.031 - 4TET H58 158 3.675 3.479 -0.004 - 4TET H59 159 3.478 3.589 -0.146 - 4TET H60 160 3.260 4.118 -0.237 - 4TET H61 161 3.294 4.037 -0.665 - 4TET H62 162 3.128 4.095 -0.668 - 4TET H63 163 3.152 3.924 -0.646 - 4TET H64 164 3.331 3.807 -0.534 - 4TET H65 165 3.461 3.691 -0.385 - 4TET H66 166 3.446 4.246 -0.142 - 4TET H67 167 3.505 4.339 0.070 - 4TET H68 168 3.519 4.199 0.276 - 4TET H69 169 3.414 3.856 0.050 - 4TET H70 170 3.464 4.007 0.382 - 4TET H71 171 3.627 3.819 0.201 - 4TET H72 172 3.267 3.876 0.317 - 4TET H73 173 3.378 3.787 0.418 - 4TET H74 174 3.365 3.754 0.242 - 4TET H75 175 3.697 3.958 -0.133 - 4TET H76 176 3.871 3.856 -0.016 - 5CAP C89 177 4.087 3.390 0.692 - 5CAP O9 178 4.073 3.286 0.601 - 5CAP H77 179 4.170 3.454 0.660 - 5CAP H78 180 4.089 3.362 0.798 - 5CAP H79 181 3.997 3.451 0.684 - 6CAP C90 182 3.781 4.119 0.622 - 6CAP C91 183 3.825 4.040 0.503 - 6CAP C92 184 3.921 3.939 0.572 - 6CAP C93 185 3.888 4.142 0.399 - 6CAP O10 186 3.700 3.986 0.454 - 6CAP C94 187 3.712 3.901 0.349 - 6CAP O11 188 3.820 3.868 0.296 - 6CAP H80 189 3.718 4.205 0.596 - 6CAP H81 190 3.860 4.158 0.688 - 6CAP H82 191 3.716 4.056 0.682 - 6CAP H83 192 3.954 3.860 0.504 - 6CAP H84 193 3.869 3.891 0.655 - 6CAP H85 194 4.006 3.999 0.607 - 6CAP H86 195 3.802 4.198 0.360 - 6CAP H87 196 3.958 4.211 0.445 - 6CAP H88 197 3.939 4.091 0.316 - 4.35156 4.35156 4.35156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154000.0 - 197 - 1TET C1 1 4.343 2.947 0.707 - 1TET O1 2 4.289 3.044 0.744 - 1TET C2 3 4.278 2.875 0.599 - 1TET C3 4 4.147 2.909 0.560 - 1TET C4 5 4.090 2.846 0.450 - 1TET C5 6 4.156 2.742 0.383 - 1TET C6 7 4.094 2.683 0.265 - 1TET C7 8 4.020 2.750 0.163 - 1TET C8 9 3.957 2.674 0.069 - 1TET C9 10 3.982 2.542 0.045 - 1TET O2 11 3.926 2.479 -0.064 - 1TET C10 12 4.017 2.414 -0.152 - 1TET C11 13 4.065 2.470 0.135 - 1TET C12 14 4.120 2.542 0.240 - 1TET C13 15 4.008 2.897 0.161 - 1TET C14 16 4.117 2.982 0.182 - 1TET C15 17 4.106 3.121 0.165 - 1TET C16 18 3.979 3.171 0.138 - 1TET C17 19 3.866 3.095 0.121 - 1TET C18 20 3.884 2.955 0.134 - 1TET C19 21 3.729 3.153 0.104 - 1TET N1 22 3.722 3.236 -0.013 - 1TET C20 23 3.689 3.238 0.228 - 1TET C21 24 4.285 2.707 0.425 - 1TET C22 25 4.345 2.771 0.530 - 1TET H1 26 4.090 2.988 0.609 - 1TET H2 27 3.991 2.884 0.421 - 1TET H3 28 3.892 2.727 -0.002 - 1TET H4 29 4.121 2.430 -0.123 - 1TET H5 30 3.996 2.454 -0.252 - 1TET H6 31 3.991 2.308 -0.159 - 1TET H7 32 4.090 2.367 0.118 - 1TET H8 33 4.183 2.479 0.302 - 1TET H9 34 4.216 2.947 0.207 - 1TET H10 35 4.192 3.184 0.182 - 1TET H11 36 3.964 3.277 0.119 - 1TET H12 37 3.792 2.898 0.121 - 1TET H13 38 3.662 3.067 0.094 - 1TET H14 39 3.770 3.326 -0.010 - 1TET H15 40 3.589 3.284 0.221 - 1TET H16 41 3.767 3.312 0.241 - 1TET H17 42 3.692 3.184 0.323 - 1TET H18 43 4.337 2.624 0.378 - 1TET H19 44 4.450 2.748 0.549 - 2TET C23 45 3.663 3.202 -0.132 - 2TET O3 46 3.605 3.092 -0.137 - 2TET C24 47 3.676 3.279 -0.255 - 2TET C25 48 3.739 3.406 -0.253 - 2TET C26 49 3.762 3.474 -0.380 - 2TET C27 50 3.700 3.425 -0.496 - 2TET C28 51 3.681 3.507 -0.621 - 2TET C29 52 3.789 3.558 -0.691 - 2TET C30 53 3.761 3.622 -0.813 - 2TET C31 54 3.636 3.646 -0.860 - 2TET O4 55 3.619 3.706 -0.985 - 2TET C32 56 3.517 3.811 -0.985 - 2TET C33 57 3.530 3.603 -0.781 - 2TET C34 58 3.550 3.537 -0.660 - 2TET C35 59 3.930 3.532 -0.661 - 2TET C36 60 3.984 3.398 -0.642 - 2TET C37 61 4.121 3.383 -0.608 - 2TET C38 62 4.199 3.497 -0.597 - 2TET C39 63 4.158 3.622 -0.631 - 2TET C40 64 4.022 3.638 -0.658 - 2TET C41 65 4.248 3.743 -0.625 - 2TET N2 66 4.232 3.793 -0.490 - 2TET C42 67 4.215 3.842 -0.742 - 2TET C43 68 3.637 3.295 -0.492 - 2TET C44 69 3.629 3.223 -0.375 - 2TET H20 70 3.790 3.444 -0.165 - 2TET H21 71 3.818 3.568 -0.388 - 2TET H22 72 3.838 3.654 -0.882 - 2TET H23 73 3.418 3.767 -0.968 - 2TET H24 74 3.520 3.854 -1.086 - 2TET H25 75 3.542 3.886 -0.910 - 2TET H26 76 3.429 3.617 -0.814 - 2TET H27 77 3.473 3.495 -0.597 - 2TET H28 78 3.917 3.313 -0.649 - 2TET H29 79 4.171 3.288 -0.593 - 2TET H30 80 4.300 3.467 -0.570 - 2TET H31 81 3.978 3.736 -0.674 - 2TET H32 82 4.347 3.703 -0.650 - 2TET H33 83 4.160 3.749 -0.432 - 2TET H34 84 4.219 3.786 -0.836 - 2TET H35 85 4.295 3.916 -0.737 - 2TET H36 86 4.116 3.885 -0.726 - 2TET H37 87 3.595 3.254 -0.583 - 2TET H38 88 3.580 3.126 -0.377 - 3TET C45 89 4.339 3.855 -0.430 - 3TET O5 90 4.438 3.882 -0.497 - 3TET C46 91 4.332 3.903 -0.287 - 3TET C47 92 4.209 3.894 -0.219 - 3TET C48 93 4.210 3.938 -0.085 - 3TET C49 94 4.325 3.995 -0.030 - 3TET C50 95 4.319 4.058 0.108 - 3TET C51 96 4.249 3.998 0.213 - 3TET C52 97 4.231 4.067 0.332 - 3TET C53 98 4.292 4.190 0.352 - 3TET O6 99 4.284 4.243 0.476 - 3TET C54 100 4.237 4.372 0.484 - 3TET C55 101 4.372 4.246 0.254 - 3TET C56 102 4.382 4.179 0.132 - 3TET C57 103 4.213 3.854 0.210 - 3TET C58 104 4.309 3.753 0.167 - 3TET C59 105 4.272 3.619 0.176 - 3TET C60 106 4.150 3.586 0.226 - 3TET C61 107 4.050 3.675 0.269 - 3TET C62 108 4.082 3.814 0.252 - 3TET C63 109 3.917 3.629 0.319 - 3TET N3 110 3.815 3.676 0.225 - 3TET C64 111 3.892 3.671 0.463 - 3TET C65 112 4.444 4.005 -0.102 - 3TET C66 113 4.449 3.958 -0.231 - 3TET H39 114 4.118 3.848 -0.255 - 3TET H40 115 4.127 3.909 -0.021 - 3TET H41 116 4.170 4.030 0.415 - 3TET H42 117 4.279 4.443 0.412 - 3TET H43 118 4.273 4.415 0.578 - 3TET H44 119 4.127 4.376 0.484 - 3TET H45 120 4.422 4.340 0.273 - 3TET H46 121 4.439 4.229 0.055 - 3TET H47 122 4.413 3.769 0.139 - 3TET H48 123 4.340 3.542 0.143 - 3TET H49 124 4.132 3.480 0.241 - 3TET H50 125 4.018 3.898 0.275 - 3TET H51 126 3.918 3.519 0.314 - 3TET H52 127 3.791 3.774 0.233 - 3TET H53 128 3.984 3.659 0.519 - 3TET H54 129 3.816 3.605 0.507 - 3TET H55 130 3.857 3.775 0.466 - 3TET H56 131 4.531 4.051 -0.056 - 3TET H57 132 4.538 3.973 -0.291 - 4TET C67 133 3.794 3.620 0.103 - 4TET O7 134 3.836 3.507 0.075 - 4TET C68 135 3.715 3.691 0.006 - 4TET C69 136 3.602 3.634 -0.062 - 4TET C70 137 3.532 3.711 -0.152 - 4TET C71 138 3.569 3.847 -0.183 - 4TET C72 139 3.496 3.933 -0.283 - 4TET C73 140 3.455 4.067 -0.253 - 4TET C74 141 3.394 4.139 -0.358 - 4TET C75 142 3.364 4.083 -0.476 - 4TET O8 143 3.300 4.169 -0.569 - 4TET C76 144 3.228 4.105 -0.673 - 4TET C77 145 3.403 3.953 -0.502 - 4TET C78 146 3.463 3.876 -0.404 - 4TET C79 147 3.474 4.135 -0.120 - 4TET C80 148 3.529 4.263 -0.112 - 4TET C81 149 3.559 4.322 0.012 - 4TET C82 150 3.516 4.264 0.130 - 4TET C83 151 3.467 4.127 0.126 - 4TET C84 152 3.446 4.074 -0.000 - 4TET C85 153 3.446 4.060 0.260 - 4TET N4 154 3.562 3.970 0.274 - 4TET C86 155 3.319 3.979 0.271 - 4TET C87 156 3.682 3.893 -0.116 - 4TET C88 157 3.755 3.823 -0.020 - 4TET H58 158 3.573 3.533 -0.035 - 4TET H59 159 3.442 3.677 -0.202 - 4TET H60 160 3.368 4.245 -0.352 - 4TET H61 161 3.148 4.036 -0.649 - 4TET H62 162 3.293 4.050 -0.742 - 4TET H63 163 3.180 4.182 -0.734 - 4TET H64 164 3.371 3.913 -0.597 - 4TET H65 165 3.481 3.770 -0.422 - 4TET H66 166 3.550 4.323 -0.200 - 4TET H67 167 3.599 4.423 0.003 - 4TET H68 168 3.523 4.317 0.224 - 4TET H69 169 3.414 3.970 -0.002 - 4TET H70 170 3.445 4.132 0.343 - 4TET H71 171 3.565 3.898 0.203 - 4TET H72 172 3.322 3.922 0.365 - 4TET H73 173 3.306 3.909 0.188 - 4TET H74 174 3.233 4.046 0.281 - 4TET H75 175 3.722 3.990 -0.145 - 4TET H76 176 3.842 3.872 0.023 - 5CAP C89 177 4.484 2.956 0.889 - 5CAP O9 178 4.461 2.898 0.757 - 5CAP H77 179 4.402 2.942 0.960 - 5CAP H78 180 4.507 3.062 0.871 - 5CAP H79 181 4.567 2.912 0.944 - 6CAP C90 182 3.864 4.131 0.528 - 6CAP C91 183 3.803 4.208 0.416 - 6CAP C92 184 3.896 4.232 0.302 - 6CAP C93 185 3.753 4.339 0.477 - 6CAP O10 186 3.680 4.150 0.368 - 6CAP C94 187 3.682 4.026 0.315 - 6CAP O11 188 3.775 3.961 0.289 - 6CAP H80 189 3.786 4.106 0.601 - 6CAP H81 190 3.935 4.197 0.579 - 6CAP H82 191 3.917 4.041 0.497 - 6CAP H83 192 3.935 4.137 0.263 - 6CAP H84 193 3.982 4.283 0.343 - 6CAP H85 194 3.853 4.298 0.226 - 6CAP H86 195 3.826 4.391 0.539 - 6CAP H87 196 3.728 4.411 0.398 - 6CAP H88 197 3.669 4.323 0.546 - 4.34081 4.34081 4.34081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158000.0 - 197 - 1TET C1 1 4.343 2.968 0.693 - 1TET O1 2 4.272 3.006 0.786 - 1TET C2 3 4.277 2.895 0.581 - 1TET C3 4 4.144 2.922 0.545 - 1TET C4 5 4.085 2.853 0.439 - 1TET C5 6 4.163 2.760 0.361 - 1TET C6 7 4.101 2.687 0.248 - 1TET C7 8 4.033 2.754 0.146 - 1TET C8 9 3.980 2.673 0.050 - 1TET C9 10 3.978 2.529 0.047 - 1TET O2 11 3.919 2.468 -0.059 - 1TET C10 12 3.805 2.390 -0.018 - 1TET C11 13 4.048 2.468 0.152 - 1TET C12 14 4.109 2.551 0.248 - 1TET C13 15 4.021 2.896 0.132 - 1TET C14 16 4.133 2.979 0.150 - 1TET C15 17 4.117 3.117 0.150 - 1TET C16 18 3.990 3.173 0.144 - 1TET C17 19 3.880 3.090 0.110 - 1TET C18 20 3.898 2.954 0.107 - 1TET C19 21 3.738 3.144 0.082 - 1TET N1 22 3.748 3.235 -0.034 - 1TET C20 23 3.666 3.222 0.198 - 1TET C21 24 4.291 2.737 0.398 - 1TET C22 25 4.349 2.796 0.504 - 1TET H1 26 4.084 2.994 0.601 - 1TET H2 27 3.985 2.878 0.407 - 1TET H3 28 3.929 2.719 -0.036 - 1TET H4 29 3.741 2.449 0.050 - 1TET H5 30 3.833 2.293 0.023 - 1TET H6 31 3.752 2.369 -0.112 - 1TET H7 32 4.066 2.361 0.157 - 1TET H8 33 4.165 2.492 0.321 - 1TET H9 34 4.231 2.934 0.158 - 1TET H10 35 4.194 3.184 0.185 - 1TET H11 36 3.988 3.282 0.147 - 1TET H12 37 3.811 2.892 0.088 - 1TET H13 38 3.675 3.059 0.052 - 1TET H14 39 3.799 3.320 -0.013 - 1TET H15 40 3.573 3.262 0.156 - 1TET H16 41 3.731 3.304 0.231 - 1TET H17 42 3.652 3.161 0.288 - 1TET H18 43 4.358 2.674 0.339 - 1TET H19 44 4.453 2.789 0.531 - 2TET C23 45 3.712 3.202 -0.164 - 2TET O3 46 3.675 3.092 -0.191 - 2TET C24 47 3.717 3.297 -0.280 - 2TET C25 48 3.773 3.422 -0.271 - 2TET C26 49 3.771 3.515 -0.372 - 2TET C27 50 3.704 3.480 -0.491 - 2TET C28 51 3.698 3.575 -0.604 - 2TET C29 52 3.808 3.607 -0.683 - 2TET C30 53 3.801 3.693 -0.792 - 2TET C31 54 3.681 3.756 -0.822 - 2TET O4 55 3.678 3.844 -0.927 - 2TET C32 56 3.554 3.909 -0.950 - 2TET C33 57 3.565 3.717 -0.746 - 2TET C34 58 3.576 3.627 -0.641 - 2TET C35 59 3.946 3.561 -0.654 - 2TET C36 60 3.979 3.433 -0.625 - 2TET C37 61 4.111 3.392 -0.604 - 2TET C38 62 4.209 3.492 -0.594 - 2TET C39 63 4.180 3.631 -0.611 - 2TET C40 64 4.046 3.660 -0.648 - 2TET C41 65 4.288 3.734 -0.593 - 2TET N2 66 4.291 3.793 -0.466 - 2TET C42 67 4.273 3.845 -0.700 - 2TET C43 68 3.648 3.351 -0.502 - 2TET C44 69 3.656 3.259 -0.401 - 2TET H20 70 3.814 3.462 -0.178 - 2TET H21 71 3.825 3.608 -0.357 - 2TET H22 72 3.886 3.732 -0.843 - 2TET H23 73 3.555 3.972 -1.039 - 2TET H24 74 3.520 3.965 -0.862 - 2TET H25 75 3.481 3.830 -0.971 - 2TET H26 76 3.470 3.765 -0.765 - 2TET H27 77 3.487 3.619 -0.579 - 2TET H28 78 3.902 3.357 -0.631 - 2TET H29 79 4.127 3.287 -0.589 - 2TET H30 80 4.314 3.467 -0.580 - 2TET H31 81 4.023 3.766 -0.655 - 2TET H32 82 4.383 3.683 -0.614 - 2TET H33 83 4.205 3.838 -0.436 - 2TET H34 84 4.358 3.914 -0.702 - 2TET H35 85 4.185 3.909 -0.686 - 2TET H36 86 4.273 3.798 -0.799 - 2TET H37 87 3.600 3.324 -0.596 - 2TET H38 88 3.611 3.162 -0.415 - 3TET C45 89 4.402 3.840 -0.400 - 3TET O5 90 4.513 3.817 -0.448 - 3TET C46 91 4.388 3.905 -0.267 - 3TET C47 92 4.265 3.905 -0.198 - 3TET C48 93 4.251 3.957 -0.066 - 3TET C49 94 4.358 4.017 -0.009 - 3TET C50 95 4.339 4.084 0.127 - 3TET C51 96 4.281 4.010 0.235 - 3TET C52 97 4.243 4.083 0.346 - 3TET C53 98 4.267 4.223 0.366 - 3TET O6 99 4.218 4.284 0.481 - 3TET C54 100 4.276 4.405 0.525 - 3TET C55 101 4.339 4.290 0.263 - 3TET C56 102 4.378 4.213 0.148 - 3TET C57 103 4.268 3.863 0.229 - 3TET C58 104 4.372 3.775 0.195 - 3TET C59 105 4.347 3.640 0.185 - 3TET C60 106 4.219 3.582 0.210 - 3TET C61 107 4.119 3.669 0.251 - 3TET C62 108 4.145 3.809 0.264 - 3TET C63 109 3.982 3.622 0.278 - 3TET N3 110 3.885 3.682 0.186 - 3TET C64 111 3.936 3.641 0.424 - 3TET C65 112 4.475 4.031 -0.083 - 3TET C66 113 4.491 3.973 -0.209 - 3TET H39 114 4.183 3.853 -0.245 - 3TET H40 115 4.153 3.946 -0.024 - 3TET H41 116 4.191 4.025 0.422 - 3TET H42 117 4.380 4.395 0.557 - 3TET H43 118 4.217 4.454 0.603 - 3TET H44 119 4.275 4.483 0.447 - 3TET H45 120 4.372 4.392 0.267 - 3TET H46 121 4.427 4.267 0.069 - 3TET H47 122 4.468 3.810 0.161 - 3TET H48 123 4.419 3.566 0.150 - 3TET H49 124 4.191 3.478 0.210 - 3TET H50 125 4.065 3.872 0.298 - 3TET H51 126 3.980 3.514 0.266 - 3TET H52 127 3.860 3.780 0.191 - 3TET H53 128 3.829 3.621 0.439 - 3TET H54 129 3.952 3.741 0.464 - 3TET H55 130 3.983 3.565 0.489 - 3TET H56 131 4.556 4.084 -0.034 - 3TET H57 132 4.585 3.992 -0.260 - 4TET C67 133 3.812 3.609 0.092 - 4TET O7 134 3.838 3.492 0.067 - 4TET C68 135 3.706 3.676 0.012 - 4TET C69 136 3.591 3.608 -0.025 - 4TET C70 137 3.499 3.667 -0.108 - 4TET C71 138 3.519 3.795 -0.155 - 4TET C72 139 3.418 3.861 -0.243 - 4TET C73 140 3.375 3.998 -0.234 - 4TET C74 141 3.291 4.051 -0.333 - 4TET C75 142 3.235 3.971 -0.433 - 4TET O8 143 3.138 4.025 -0.515 - 4TET C76 144 3.136 3.987 -0.656 - 4TET C77 145 3.284 3.841 -0.443 - 4TET C78 146 3.373 3.789 -0.353 - 4TET C79 147 3.401 4.088 -0.121 - 4TET C80 148 3.442 4.221 -0.144 - 4TET C81 149 3.477 4.299 -0.034 - 4TET C82 150 3.471 4.244 0.095 - 4TET C83 151 3.421 4.115 0.121 - 4TET C84 152 3.401 4.039 0.010 - 4TET C85 153 3.414 4.058 0.260 - 4TET N4 154 3.521 3.961 0.254 - 4TET C86 155 3.286 3.981 0.285 - 4TET C87 156 3.631 3.867 -0.112 - 4TET C88 157 3.723 3.811 -0.029 - 4TET H58 158 3.569 3.508 0.010 - 4TET H59 159 3.409 3.612 -0.134 - 4TET H60 160 3.258 4.155 -0.333 - 4TET H61 161 3.063 4.043 -0.714 - 4TET H62 162 3.108 3.882 -0.661 - 4TET H63 163 3.233 3.995 -0.706 - 4TET H64 164 3.252 3.785 -0.530 - 4TET H65 165 3.411 3.688 -0.369 - 4TET H66 166 3.430 4.269 -0.241 - 4TET H67 167 3.515 4.400 -0.047 - 4TET H68 168 3.496 4.313 0.175 - 4TET H69 169 3.365 3.936 0.019 - 4TET H70 170 3.429 4.128 0.343 - 4TET H71 171 3.526 3.897 0.175 - 4TET H72 172 3.211 4.061 0.285 - 4TET H73 173 3.289 3.924 0.377 - 4TET H74 174 3.261 3.913 0.202 - 4TET H75 175 3.652 3.968 -0.147 - 4TET H76 176 3.811 3.867 -0.000 - 5CAP C89 177 4.542 3.067 0.785 - 5CAP O9 178 4.479 2.979 0.689 - 5CAP H77 179 4.650 3.049 0.790 - 5CAP H78 180 4.511 3.048 0.887 - 5CAP H79 181 4.527 3.171 0.755 - 6CAP C90 182 3.900 4.068 0.459 - 6CAP C91 183 3.809 4.157 0.370 - 6CAP C92 184 3.877 4.166 0.235 - 6CAP C93 185 3.806 4.295 0.431 - 6CAP O10 186 3.670 4.112 0.362 - 6CAP C94 187 3.641 3.996 0.297 - 6CAP O11 188 3.720 3.904 0.280 - 6CAP H80 189 3.923 3.979 0.398 - 6CAP H81 190 3.848 4.032 0.548 - 6CAP H82 191 3.993 4.115 0.493 - 6CAP H83 192 3.807 4.201 0.158 - 6CAP H84 193 3.918 4.075 0.189 - 6CAP H85 194 3.963 4.233 0.238 - 6CAP H86 195 3.748 4.366 0.371 - 6CAP H87 196 3.764 4.292 0.532 - 6CAP H88 197 3.908 4.331 0.446 - 4.32679 4.32679 4.32679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168000.0 - 197 - 1TET C1 1 3.993 2.421 0.601 - 1TET O1 2 4.042 2.308 0.589 - 1TET C2 3 4.063 2.536 0.530 - 1TET C3 4 4.169 2.520 0.443 - 1TET C4 5 4.228 2.632 0.386 - 1TET C5 6 4.178 2.758 0.397 - 1TET C6 7 4.240 2.870 0.324 - 1TET C7 8 4.174 2.961 0.243 - 1TET C8 9 4.238 3.072 0.193 - 1TET C9 10 4.375 3.094 0.215 - 1TET O2 11 4.432 3.212 0.171 - 1TET C10 12 4.573 3.241 0.181 - 1TET C11 13 4.441 3.001 0.298 - 1TET C12 14 4.374 2.891 0.342 - 1TET C13 15 4.029 2.945 0.204 - 1TET C14 16 3.978 2.817 0.165 - 1TET C15 17 3.843 2.800 0.125 - 1TET C16 18 3.758 2.917 0.128 - 1TET C17 19 3.804 3.040 0.168 - 1TET C18 20 3.940 3.053 0.207 - 1TET C19 21 3.713 3.163 0.168 - 1TET N1 22 3.726 3.236 0.040 - 1TET C20 23 3.729 3.254 0.287 - 1TET C21 24 4.058 2.777 0.471 - 1TET C22 25 4.003 2.665 0.541 - 1TET H1 26 4.214 2.423 0.430 - 1TET H2 27 4.315 2.606 0.326 - 1TET H3 28 4.181 3.142 0.131 - 1TET H4 29 4.628 3.167 0.123 - 1TET H5 30 4.610 3.242 0.284 - 1TET H6 31 4.594 3.341 0.141 - 1TET H7 32 4.544 3.023 0.320 - 1TET H8 33 4.430 2.818 0.401 - 1TET H9 34 4.046 2.733 0.155 - 1TET H10 35 3.811 2.700 0.098 - 1TET H11 36 3.656 2.900 0.096 - 1TET H12 37 3.976 3.153 0.228 - 1TET H13 38 3.610 3.128 0.177 - 1TET H14 39 3.735 3.336 0.058 - 1TET H15 40 3.824 3.309 0.277 - 1TET H16 41 3.726 3.204 0.384 - 1TET H17 42 3.646 3.325 0.291 - 1TET H18 43 4.009 2.872 0.490 - 1TET H19 44 3.922 2.681 0.610 - 2TET C23 45 3.640 3.206 -0.064 - 2TET O3 46 3.585 3.098 -0.062 - 2TET C24 47 3.610 3.296 -0.182 - 2TET C25 48 3.687 3.414 -0.200 - 2TET C26 49 3.661 3.502 -0.308 - 2TET C27 50 3.554 3.476 -0.395 - 2TET C28 51 3.528 3.554 -0.511 - 2TET C29 52 3.628 3.592 -0.609 - 2TET C30 53 3.590 3.668 -0.722 - 2TET C31 54 3.457 3.702 -0.748 - 2TET O4 55 3.419 3.761 -0.865 - 2TET C32 56 3.283 3.752 -0.907 - 2TET C33 57 3.363 3.661 -0.653 - 2TET C34 58 3.395 3.596 -0.533 - 2TET C35 59 3.770 3.552 -0.599 - 2TET C36 60 3.804 3.422 -0.568 - 2TET C37 61 3.933 3.372 -0.561 - 2TET C38 62 4.033 3.471 -0.577 - 2TET C39 63 4.010 3.608 -0.602 - 2TET C40 64 3.876 3.650 -0.599 - 2TET C41 65 4.122 3.710 -0.622 - 2TET N2 66 4.145 3.780 -0.494 - 2TET C42 67 4.086 3.812 -0.730 - 2TET C43 68 3.472 3.365 -0.370 - 2TET C44 69 3.505 3.272 -0.267 - 2TET H20 70 3.767 3.432 -0.130 - 2TET H21 71 3.704 3.598 -0.335 - 2TET H22 72 3.669 3.698 -0.791 - 2TET H23 73 3.265 3.819 -0.993 - 2TET H24 74 3.207 3.783 -0.835 - 2TET H25 75 3.253 3.650 -0.928 - 2TET H26 76 3.257 3.677 -0.668 - 2TET H27 77 3.322 3.571 -0.456 - 2TET H28 78 3.726 3.350 -0.550 - 2TET H29 79 3.951 3.266 -0.541 - 2TET H30 80 4.137 3.441 -0.577 - 2TET H31 81 3.843 3.751 -0.620 - 2TET H32 82 4.208 3.659 -0.666 - 2TET H33 83 4.069 3.804 -0.431 - 2TET H34 84 4.029 3.900 -0.696 - 2TET H35 85 4.025 3.761 -0.805 - 2TET H36 86 4.177 3.849 -0.778 - 2TET H37 87 3.385 3.343 -0.431 - 2TET H38 88 3.435 3.190 -0.254 - 3TET C45 89 4.272 3.816 -0.458 - 3TET O5 90 4.367 3.812 -0.536 - 3TET C46 91 4.290 3.863 -0.315 - 3TET C47 92 4.181 3.874 -0.221 - 3TET C48 93 4.207 3.915 -0.089 - 3TET C49 94 4.333 3.953 -0.038 - 3TET C50 95 4.357 3.999 0.107 - 3TET C51 96 4.313 3.918 0.219 - 3TET C52 97 4.318 3.972 0.349 - 3TET C53 98 4.373 4.100 0.370 - 3TET O6 99 4.397 4.156 0.495 - 3TET C54 100 4.366 4.070 0.604 - 3TET C55 101 4.411 4.175 0.265 - 3TET C56 102 4.412 4.125 0.134 - 3TET C57 103 4.264 3.783 0.207 - 3TET C58 104 4.353 3.687 0.158 - 3TET C59 105 4.312 3.550 0.155 - 3TET C60 106 4.187 3.510 0.196 - 3TET C61 107 4.093 3.608 0.236 - 3TET C62 108 4.131 3.750 0.239 - 3TET C63 109 3.956 3.570 0.254 - 3TET N3 110 3.870 3.668 0.180 - 3TET C64 111 3.920 3.578 0.401 - 3TET C65 112 4.435 3.939 -0.124 - 3TET C66 113 4.414 3.902 -0.262 - 3TET H39 114 4.080 3.850 -0.253 - 3TET H40 115 4.121 3.912 -0.024 - 3TET H41 116 4.280 3.905 0.426 - 3TET H42 117 4.424 3.978 0.596 - 3TET H43 118 4.258 4.052 0.598 - 3TET H44 119 4.387 4.130 0.692 - 3TET H45 120 4.442 4.276 0.289 - 3TET H46 121 4.461 4.184 0.057 - 3TET H47 122 4.448 3.728 0.124 - 3TET H48 123 4.389 3.477 0.130 - 3TET H49 124 4.164 3.404 0.205 - 3TET H50 125 4.060 3.824 0.273 - 3TET H51 126 3.944 3.469 0.214 - 3TET H52 127 3.879 3.767 0.205 - 3TET H53 128 3.885 3.678 0.428 - 3TET H54 129 4.009 3.549 0.459 - 3TET H55 130 3.835 3.508 0.411 - 3TET H56 131 4.532 3.952 -0.078 - 3TET H57 132 4.505 3.886 -0.318 - 4TET C67 133 3.766 3.631 0.097 - 4TET O7 134 3.730 3.515 0.097 - 4TET C68 135 3.708 3.720 -0.007 - 4TET C69 136 3.779 3.830 -0.049 - 4TET C70 137 3.729 3.912 -0.146 - 4TET C71 138 3.608 3.890 -0.214 - 4TET C72 139 3.550 3.979 -0.318 - 4TET C73 140 3.549 4.122 -0.310 - 4TET C74 141 3.493 4.197 -0.416 - 4TET C75 142 3.457 4.132 -0.538 - 4TET O8 143 3.420 4.213 -0.647 - 4TET C76 144 3.381 4.154 -0.767 - 4TET C77 145 3.461 3.994 -0.541 - 4TET C78 146 3.506 3.921 -0.430 - 4TET C79 147 3.579 4.201 -0.187 - 4TET C80 148 3.653 4.320 -0.198 - 4TET C81 149 3.686 4.390 -0.081 - 4TET C82 150 3.646 4.352 0.046 - 4TET C83 151 3.575 4.231 0.059 - 4TET C84 152 3.541 4.156 -0.057 - 4TET C85 153 3.537 4.168 0.193 - 4TET N4 154 3.635 4.058 0.211 - 4TET C86 155 3.390 4.112 0.205 - 4TET C87 156 3.536 3.772 -0.171 - 4TET C88 157 3.587 3.691 -0.070 - 4TET H58 158 3.875 3.856 -0.004 - 4TET H59 159 3.795 3.994 -0.173 - 4TET H60 160 3.487 4.306 -0.404 - 4TET H61 161 3.461 4.096 -0.813 - 4TET H62 162 3.344 4.228 -0.839 - 4TET H63 163 3.298 4.089 -0.737 - 4TET H64 164 3.435 3.940 -0.632 - 4TET H65 165 3.529 3.816 -0.444 - 4TET H66 166 3.697 4.348 -0.293 - 4TET H67 167 3.745 4.477 -0.110 - 4TET H68 168 3.676 4.411 0.132 - 4TET H69 169 3.480 4.066 -0.052 - 4TET H70 170 3.550 4.243 0.273 - 4TET H71 171 3.603 3.968 0.177 - 4TET H72 172 3.370 4.061 0.299 - 4TET H73 173 3.370 4.034 0.131 - 4TET H74 174 3.320 4.194 0.188 - 4TET H75 175 3.440 3.755 -0.219 - 4TET H76 176 3.536 3.599 -0.045 - 5CAP C89 177 3.822 2.348 0.757 - 5CAP O9 178 3.877 2.450 0.677 - 5CAP H77 179 3.766 2.270 0.705 - 5CAP H78 180 3.759 2.394 0.834 - 5CAP H79 181 3.905 2.298 0.807 - 6CAP C90 182 4.025 4.166 0.384 - 6CAP C91 183 3.958 4.223 0.259 - 6CAP C92 184 4.028 4.179 0.133 - 6CAP C93 185 3.969 4.380 0.269 - 6CAP O10 186 3.812 4.194 0.260 - 6CAP C94 187 3.768 4.076 0.231 - 6CAP O11 188 3.831 3.970 0.249 - 6CAP H80 189 4.053 4.061 0.366 - 6CAP H81 190 3.953 4.172 0.467 - 6CAP H82 191 4.118 4.216 0.414 - 6CAP H83 192 4.120 4.236 0.120 - 6CAP H84 193 3.968 4.200 0.044 - 6CAP H85 194 4.052 4.072 0.133 - 6CAP H86 195 4.072 4.414 0.267 - 6CAP H87 196 3.911 4.428 0.187 - 6CAP H88 197 3.926 4.398 0.367 - 4.34017 4.34017 4.34017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180000.0 - 197 - 1TET C1 1 3.794 2.911 0.659 - 1TET O1 2 3.686 2.850 0.686 - 1TET C2 3 3.877 2.845 0.556 - 1TET C3 4 3.838 2.736 0.485 - 1TET C4 5 3.920 2.666 0.390 - 1TET C5 6 4.040 2.726 0.354 - 1TET C6 7 4.118 2.667 0.254 - 1TET C7 8 4.178 2.741 0.148 - 1TET C8 9 4.260 2.671 0.058 - 1TET C9 10 4.297 2.535 0.069 - 1TET O2 11 4.392 2.484 -0.019 - 1TET C10 12 4.456 2.362 0.022 - 1TET C11 13 4.231 2.465 0.174 - 1TET C12 14 4.140 2.532 0.259 - 1TET C13 15 4.145 2.882 0.126 - 1TET C14 16 4.249 2.977 0.117 - 1TET C15 17 4.228 3.115 0.105 - 1TET C16 18 4.096 3.155 0.102 - 1TET C17 19 3.986 3.066 0.110 - 1TET C18 20 4.013 2.927 0.121 - 1TET C19 21 3.843 3.123 0.114 - 1TET N1 22 3.823 3.216 -0.002 - 1TET C20 23 3.816 3.193 0.246 - 1TET C21 24 4.083 2.837 0.420 - 1TET C22 25 4.009 2.901 0.528 - 1TET H1 26 3.742 2.692 0.511 - 1TET H2 27 3.893 2.579 0.331 - 1TET H3 28 4.312 2.726 -0.020 - 1TET H4 29 4.516 2.397 0.107 - 1TET H5 30 4.528 2.319 -0.049 - 1TET H6 31 4.390 2.282 0.056 - 1TET H7 32 4.241 2.359 0.189 - 1TET H8 33 4.102 2.467 0.338 - 1TET H9 34 4.349 2.939 0.133 - 1TET H10 35 4.305 3.193 0.099 - 1TET H11 36 4.070 3.260 0.088 - 1TET H12 37 3.939 2.848 0.125 - 1TET H13 38 3.770 3.041 0.109 - 1TET H14 39 3.817 3.316 0.019 - 1TET H15 40 3.818 3.127 0.334 - 1TET H16 41 3.716 3.238 0.241 - 1TET H17 42 3.887 3.273 0.270 - 1TET H18 43 4.184 2.869 0.400 - 1TET H19 44 4.045 2.989 0.579 - 2TET C23 45 3.742 3.178 -0.111 - 2TET O3 46 3.701 3.063 -0.104 - 2TET C24 47 3.711 3.263 -0.226 - 2TET C25 48 3.760 3.396 -0.235 - 2TET C26 49 3.735 3.477 -0.346 - 2TET C27 50 3.656 3.433 -0.447 - 2TET C28 51 3.612 3.514 -0.562 - 2TET C29 52 3.703 3.569 -0.660 - 2TET C30 53 3.650 3.647 -0.765 - 2TET C31 54 3.513 3.655 -0.799 - 2TET O4 55 3.465 3.724 -0.906 - 2TET C32 56 3.486 3.868 -0.914 - 2TET C33 57 3.428 3.592 -0.709 - 2TET C34 58 3.470 3.522 -0.593 - 2TET C35 59 3.854 3.548 -0.647 - 2TET C36 60 3.916 3.424 -0.623 - 2TET C37 61 4.051 3.406 -0.611 - 2TET C38 62 4.140 3.513 -0.637 - 2TET C39 63 4.086 3.644 -0.664 - 2TET C40 64 3.943 3.655 -0.660 - 2TET C41 65 4.176 3.765 -0.688 - 2TET N2 66 4.186 3.830 -0.563 - 2TET C42 67 4.120 3.863 -0.794 - 2TET C43 68 3.600 3.305 -0.438 - 2TET C44 69 3.627 3.222 -0.327 - 2TET H20 70 3.829 3.432 -0.159 - 2TET H21 71 3.779 3.576 -0.344 - 2TET H22 72 3.721 3.695 -0.833 - 2TET H23 73 3.455 3.904 -1.012 - 2TET H24 74 3.587 3.899 -0.888 - 2TET H25 75 3.420 3.914 -0.839 - 2TET H26 76 3.323 3.601 -0.735 - 2TET H27 77 3.392 3.486 -0.526 - 2TET H28 78 3.849 3.339 -0.618 - 2TET H29 79 4.090 3.308 -0.586 - 2TET H30 80 4.247 3.494 -0.632 - 2TET H31 81 3.891 3.748 -0.677 - 2TET H32 82 4.273 3.722 -0.711 - 2TET H33 83 4.103 3.850 -0.507 - 2TET H34 84 4.090 3.802 -0.880 - 2TET H35 85 4.204 3.920 -0.834 - 2TET H36 86 4.041 3.930 -0.760 - 2TET H37 87 3.525 3.284 -0.512 - 2TET H38 88 3.575 3.126 -0.319 - 3TET C45 89 4.306 3.876 -0.513 - 3TET O5 90 4.406 3.874 -0.578 - 3TET C46 91 4.320 3.932 -0.372 - 3TET C47 92 4.208 3.927 -0.288 - 3TET C48 93 4.229 3.973 -0.158 - 3TET C49 94 4.345 4.031 -0.107 - 3TET C50 95 4.347 4.091 0.027 - 3TET C51 96 4.307 4.026 0.147 - 3TET C52 97 4.320 4.092 0.274 - 3TET C53 98 4.360 4.225 0.275 - 3TET O6 99 4.361 4.287 0.399 - 3TET C54 100 4.437 4.402 0.418 - 3TET C55 101 4.401 4.286 0.160 - 3TET C56 102 4.390 4.222 0.040 - 3TET C57 103 4.271 3.883 0.148 - 3TET C58 104 4.359 3.797 0.087 - 3TET C59 105 4.342 3.661 0.095 - 3TET C60 106 4.224 3.614 0.149 - 3TET C61 107 4.133 3.699 0.206 - 3TET C62 108 4.154 3.839 0.211 - 3TET C63 109 4.013 3.639 0.270 - 3TET N3 110 3.892 3.688 0.209 - 3TET C64 111 4.005 3.683 0.420 - 3TET C65 112 4.449 4.054 -0.189 - 3TET C66 113 4.442 4.000 -0.327 - 3TET H39 114 4.111 3.887 -0.315 - 3TET H40 115 4.151 3.964 -0.083 - 3TET H41 116 4.302 4.032 0.362 - 3TET H42 117 4.428 4.481 0.343 - 3TET H43 118 4.544 4.375 0.427 - 3TET H44 119 4.410 4.452 0.511 - 3TET H45 120 4.448 4.384 0.154 - 3TET H46 121 4.417 4.284 -0.046 - 3TET H47 122 4.446 3.835 0.035 - 3TET H48 123 4.411 3.585 0.059 - 3TET H49 124 4.214 3.506 0.144 - 3TET H50 125 4.091 3.906 0.267 - 3TET H51 126 4.018 3.530 0.267 - 3TET H52 127 3.884 3.789 0.194 - 3TET H53 128 4.088 3.636 0.472 - 3TET H54 129 3.911 3.648 0.462 - 3TET H55 130 4.007 3.792 0.427 - 3TET H56 131 4.537 4.106 -0.152 - 3TET H57 132 4.529 3.988 -0.391 - 4TET C67 133 3.828 3.617 0.113 - 4TET O7 134 3.832 3.491 0.106 - 4TET C68 135 3.745 3.692 0.019 - 4TET C69 136 3.634 3.636 -0.045 - 4TET C70 137 3.554 3.702 -0.142 - 4TET C71 138 3.584 3.836 -0.171 - 4TET C72 139 3.490 3.911 -0.266 - 4TET C73 140 3.457 4.042 -0.242 - 4TET C74 141 3.378 4.109 -0.336 - 4TET C75 142 3.347 4.052 -0.461 - 4TET O8 143 3.273 4.129 -0.550 - 4TET C76 144 3.198 4.053 -0.644 - 4TET C77 145 3.391 3.922 -0.487 - 4TET C78 146 3.449 3.851 -0.379 - 4TET C79 147 3.493 4.122 -0.125 - 4TET C80 148 3.555 4.242 -0.142 - 4TET C81 149 3.594 4.313 -0.025 - 4TET C82 150 3.568 4.259 0.104 - 4TET C83 151 3.507 4.137 0.126 - 4TET C84 152 3.475 4.065 0.005 - 4TET C85 153 3.485 4.083 0.271 - 4TET N4 154 3.590 3.991 0.289 - 4TET C86 155 3.357 4.014 0.303 - 4TET C87 156 3.698 3.893 -0.106 - 4TET C88 157 3.776 3.827 -0.011 - 4TET H58 158 3.609 3.532 -0.027 - 4TET H59 159 3.471 3.650 -0.187 - 4TET H60 160 3.345 4.212 -0.321 - 4TET H61 161 3.131 4.123 -0.695 - 4TET H62 162 3.130 3.988 -0.589 - 4TET H63 163 3.263 3.998 -0.712 - 4TET H64 164 3.374 3.882 -0.586 - 4TET H65 165 3.488 3.752 -0.402 - 4TET H66 166 3.584 4.275 -0.242 - 4TET H67 167 3.647 4.407 -0.036 - 4TET H68 168 3.606 4.316 0.188 - 4TET H69 169 3.426 3.968 0.006 - 4TET H70 170 3.491 4.167 0.340 - 4TET H71 171 3.593 3.916 0.222 - 4TET H72 172 3.263 4.065 0.278 - 4TET H73 173 3.353 3.996 0.411 - 4TET H74 174 3.348 3.915 0.255 - 4TET H75 175 3.727 3.995 -0.133 - 4TET H76 176 3.858 3.883 0.033 - 5CAP C89 177 3.747 3.073 0.825 - 5CAP O9 178 3.844 3.021 0.726 - 5CAP H77 179 3.655 3.110 0.779 - 5CAP H78 180 3.793 3.157 0.878 - 5CAP H79 181 3.717 2.998 0.898 - 6CAP C90 182 3.784 4.282 0.610 - 6CAP C91 183 3.825 4.154 0.529 - 6CAP C92 184 3.849 4.043 0.633 - 6CAP C93 185 3.954 4.182 0.442 - 6CAP O10 186 3.712 4.127 0.441 - 6CAP C94 187 3.705 4.017 0.357 - 6CAP O11 188 3.793 3.934 0.342 - 6CAP H80 189 3.858 4.304 0.687 - 6CAP H81 190 3.693 4.259 0.666 - 6CAP H82 191 3.766 4.370 0.547 - 6CAP H83 192 3.756 4.026 0.688 - 6CAP H84 193 3.929 4.064 0.705 - 6CAP H85 194 3.870 3.947 0.587 - 6CAP H86 195 3.924 4.231 0.349 - 6CAP H87 196 4.030 4.231 0.503 - 6CAP H88 197 4.000 4.089 0.410 - 4.34309 4.34309 4.34309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 182000.0 - 197 - 1TET C1 1 3.864 3.068 0.696 - 1TET O1 2 3.794 2.964 0.707 - 1TET C2 3 3.973 3.061 0.594 - 1TET C3 4 3.984 2.956 0.505 - 1TET C4 5 4.070 2.957 0.399 - 1TET C5 6 4.149 3.069 0.369 - 1TET C6 7 4.236 3.075 0.253 - 1TET C7 8 4.203 3.019 0.129 - 1TET C8 9 4.300 3.024 0.023 - 1TET C9 10 4.427 3.084 0.035 - 1TET O2 11 4.523 3.094 -0.063 - 1TET C10 12 4.464 3.136 -0.185 - 1TET C11 13 4.459 3.136 0.160 - 1TET C12 14 4.361 3.137 0.262 - 1TET C13 15 4.071 2.954 0.096 - 1TET C14 16 4.069 2.824 0.041 - 1TET C15 17 3.944 2.775 -0.003 - 1TET C16 18 3.827 2.851 0.013 - 1TET C17 19 3.827 2.977 0.073 - 1TET C18 20 3.950 3.021 0.114 - 1TET C19 21 3.699 3.062 0.080 - 1TET N1 22 3.702 3.143 -0.037 - 1TET C20 23 3.688 3.144 0.209 - 1TET C21 24 4.144 3.177 0.450 - 1TET C22 25 4.050 3.175 0.557 - 1TET H1 26 3.917 2.872 0.513 - 1TET H2 27 4.068 2.869 0.336 - 1TET H3 28 4.279 2.980 -0.073 - 1TET H4 29 4.399 3.058 -0.226 - 1TET H5 30 4.549 3.152 -0.253 - 1TET H6 31 4.415 3.233 -0.173 - 1TET H7 32 4.559 3.174 0.177 - 1TET H8 33 4.393 3.169 0.361 - 1TET H9 34 4.161 2.773 0.017 - 1TET H10 35 3.938 2.675 -0.045 - 1TET H11 36 3.724 2.823 -0.014 - 1TET H12 37 3.955 3.122 0.157 - 1TET H13 38 3.607 3.003 0.086 - 1TET H14 39 3.759 3.226 -0.047 - 1TET H15 40 3.696 3.080 0.298 - 1TET H16 41 3.594 3.199 0.214 - 1TET H17 42 3.764 3.222 0.207 - 1TET H18 43 4.200 3.269 0.433 - 1TET H19 44 4.034 3.268 0.612 - 2TET C23 45 3.629 3.102 -0.151 - 2TET O3 46 3.557 3.003 -0.152 - 2TET C24 47 3.622 3.193 -0.266 - 2TET C25 48 3.695 3.309 -0.269 - 2TET C26 49 3.673 3.408 -0.358 - 2TET C27 50 3.583 3.391 -0.466 - 2TET C28 51 3.551 3.489 -0.561 - 2TET C29 52 3.653 3.560 -0.625 - 2TET C30 53 3.620 3.658 -0.716 - 2TET C31 54 3.485 3.697 -0.735 - 2TET O4 55 3.434 3.796 -0.819 - 2TET C32 56 3.529 3.861 -0.909 - 2TET C33 57 3.389 3.623 -0.673 - 2TET C34 58 3.418 3.515 -0.593 - 2TET C35 59 3.800 3.518 -0.618 - 2TET C36 60 3.842 3.381 -0.635 - 2TET C37 61 3.972 3.349 -0.652 - 2TET C38 62 4.069 3.449 -0.652 - 2TET C39 63 4.029 3.584 -0.628 - 2TET C40 64 3.898 3.618 -0.613 - 2TET C41 65 4.148 3.684 -0.620 - 2TET N2 66 4.174 3.716 -0.482 - 2TET C42 67 4.120 3.802 -0.709 - 2TET C43 68 3.526 3.260 -0.476 - 2TET C44 69 3.542 3.162 -0.376 - 2TET H20 70 3.764 3.338 -0.190 - 2TET H21 71 3.715 3.507 -0.345 - 2TET H22 72 3.709 3.701 -0.763 - 2TET H23 73 3.578 3.945 -0.859 - 2TET H24 74 3.477 3.893 -1.000 - 2TET H25 75 3.609 3.796 -0.943 - 2TET H26 76 3.288 3.650 -0.700 - 2TET H27 77 3.336 3.455 -0.554 - 2TET H28 78 3.769 3.301 -0.645 - 2TET H29 79 3.992 3.244 -0.672 - 2TET H30 80 4.172 3.430 -0.678 - 2TET H31 81 3.873 3.723 -0.601 - 2TET H32 82 4.233 3.627 -0.660 - 2TET H33 83 4.094 3.739 -0.424 - 2TET H34 84 4.032 3.858 -0.679 - 2TET H35 85 4.117 3.771 -0.814 - 2TET H36 86 4.208 3.865 -0.694 - 2TET H37 87 3.457 3.234 -0.555 - 2TET H38 88 3.499 3.063 -0.381 - 3TET C45 89 4.295 3.731 -0.420 - 3TET O5 90 4.399 3.712 -0.482 - 3TET C46 91 4.309 3.786 -0.285 - 3TET C47 92 4.198 3.789 -0.201 - 3TET C48 93 4.207 3.836 -0.070 - 3TET C49 94 4.325 3.898 -0.027 - 3TET C50 95 4.340 3.947 0.109 - 3TET C51 96 4.305 3.869 0.221 - 3TET C52 97 4.307 3.932 0.352 - 3TET C53 98 4.335 4.067 0.371 - 3TET O6 99 4.319 4.122 0.495 - 3TET C54 100 4.382 4.250 0.523 - 3TET C55 101 4.374 4.142 0.259 - 3TET C56 102 4.364 4.081 0.134 - 3TET C57 103 4.265 3.724 0.214 - 3TET C58 104 4.348 3.628 0.156 - 3TET C59 105 4.314 3.492 0.162 - 3TET C60 106 4.198 3.454 0.225 - 3TET C61 107 4.100 3.551 0.261 - 3TET C62 108 4.140 3.685 0.264 - 3TET C63 109 3.963 3.507 0.303 - 3TET N3 110 3.858 3.574 0.228 - 3TET C64 111 3.942 3.537 0.452 - 3TET C65 112 4.439 3.891 -0.114 - 3TET C66 113 4.435 3.835 -0.239 - 3TET H39 114 4.098 3.762 -0.235 - 3TET H40 115 4.113 3.846 -0.017 - 3TET H41 116 4.292 3.871 0.440 - 3TET H42 117 4.490 4.243 0.510 - 3TET H43 118 4.371 4.273 0.630 - 3TET H44 119 4.342 4.335 0.468 - 3TET H45 120 4.385 4.250 0.267 - 3TET H46 121 4.378 4.152 0.052 - 3TET H47 122 4.446 3.656 0.116 - 3TET H48 123 4.377 3.412 0.124 - 3TET H49 124 4.184 3.346 0.228 - 3TET H50 125 4.076 3.769 0.292 - 3TET H51 126 3.963 3.398 0.298 - 3TET H52 127 3.825 3.667 0.254 - 3TET H53 128 3.845 3.492 0.473 - 3TET H54 129 3.938 3.644 0.475 - 3TET H55 130 4.022 3.491 0.509 - 3TET H56 131 4.534 3.925 -0.072 - 3TET H57 132 4.520 3.842 -0.306 - 4TET C67 133 3.826 3.532 0.099 - 4TET O7 134 3.850 3.423 0.067 - 4TET C68 135 3.749 3.628 0.019 - 4TET C69 136 3.802 3.760 0.001 - 4TET C70 137 3.743 3.850 -0.087 - 4TET C71 138 3.619 3.816 -0.148 - 4TET C72 139 3.560 3.912 -0.244 - 4TET C73 140 3.530 4.051 -0.221 - 4TET C74 141 3.484 4.122 -0.333 - 4TET C75 142 3.454 4.074 -0.457 - 4TET O8 143 3.390 4.152 -0.547 - 4TET C76 144 3.325 4.097 -0.672 - 4TET C77 145 3.470 3.937 -0.472 - 4TET C78 146 3.526 3.858 -0.370 - 4TET C79 147 3.552 4.125 -0.090 - 4TET C80 148 3.606 4.252 -0.086 - 4TET C81 149 3.642 4.311 0.034 - 4TET C82 150 3.602 4.248 0.153 - 4TET C83 151 3.542 4.121 0.154 - 4TET C84 152 3.520 4.062 0.031 - 4TET C85 153 3.509 4.049 0.284 - 4TET N4 154 3.594 3.931 0.297 - 4TET C86 155 3.367 3.988 0.283 - 4TET C87 156 3.559 3.692 -0.118 - 4TET C88 157 3.623 3.602 -0.034 - 4TET H58 158 3.888 3.796 0.057 - 4TET H59 159 3.781 3.950 -0.101 - 4TET H60 160 3.466 4.229 -0.324 - 4TET H61 161 3.394 4.093 -0.757 - 4TET H62 162 3.242 4.158 -0.707 - 4TET H63 163 3.292 3.994 -0.653 - 4TET H64 164 3.433 3.877 -0.555 - 4TET H65 165 3.554 3.757 -0.400 - 4TET H66 166 3.634 4.299 -0.180 - 4TET H67 167 3.691 4.407 0.045 - 4TET H68 168 3.618 4.297 0.249 - 4TET H69 169 3.465 3.969 0.028 - 4TET H70 170 3.533 4.120 0.365 - 4TET H71 171 3.574 3.857 0.229 - 4TET H72 172 3.295 4.070 0.286 - 4TET H73 173 3.349 3.927 0.372 - 4TET H74 174 3.344 3.924 0.198 - 4TET H75 175 3.462 3.676 -0.165 - 4TET H76 176 3.573 3.511 -0.006 - 5CAP C89 177 3.713 3.185 0.840 - 5CAP O9 178 3.838 3.186 0.766 - 5CAP H77 179 3.701 3.275 0.900 - 5CAP H78 180 3.707 3.096 0.904 - 5CAP H79 181 3.633 3.174 0.767 - 6CAP C90 182 3.984 3.988 0.491 - 6CAP C91 183 3.926 4.082 0.381 - 6CAP C92 184 3.988 4.067 0.240 - 6CAP C93 185 3.954 4.226 0.432 - 6CAP O10 186 3.779 4.064 0.371 - 6CAP C94 187 3.730 3.947 0.318 - 6CAP O11 188 3.797 3.844 0.305 - 6CAP H80 189 4.087 4.014 0.512 - 6CAP H81 190 3.988 3.885 0.456 - 6CAP H82 191 3.918 3.987 0.579 - 6CAP H83 192 4.046 3.976 0.226 - 6CAP H84 193 4.066 4.142 0.222 - 6CAP H85 194 3.909 4.071 0.164 - 6CAP H86 195 4.040 4.234 0.498 - 6CAP H87 196 3.970 4.304 0.355 - 6CAP H88 197 3.869 4.252 0.495 - 4.33578 4.33578 4.33578 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184000.0 - 197 - 1TET C1 1 3.733 3.074 0.592 - 1TET O1 2 3.618 3.034 0.608 - 1TET C2 3 3.833 2.992 0.509 - 1TET C3 4 3.948 3.052 0.453 - 1TET C4 5 4.039 2.967 0.380 - 1TET C5 6 4.015 2.834 0.354 - 1TET C6 7 4.120 2.754 0.285 - 1TET C7 8 4.183 2.789 0.160 - 1TET C8 9 4.279 2.708 0.104 - 1TET C9 10 4.322 2.592 0.173 - 1TET O2 11 4.413 2.514 0.106 - 1TET C10 12 4.482 2.414 0.184 - 1TET C11 13 4.272 2.563 0.303 - 1TET C12 14 4.166 2.639 0.355 - 1TET C13 15 4.134 2.901 0.086 - 1TET C14 16 4.225 2.993 0.038 - 1TET C15 17 4.189 3.106 -0.029 - 1TET C16 18 4.054 3.138 -0.046 - 1TET C17 19 3.956 3.042 -0.002 - 1TET C18 20 3.994 2.933 0.065 - 1TET C19 21 3.801 3.077 -0.009 - 1TET N1 22 3.777 3.202 -0.083 - 1TET C20 23 3.767 3.107 0.134 - 1TET C21 24 3.894 2.783 0.400 - 1TET C22 25 3.808 2.856 0.480 - 1TET H1 26 3.965 3.159 0.452 - 1TET H2 27 4.133 3.006 0.344 - 1TET H3 28 4.328 2.743 0.013 - 1TET H4 29 4.539 2.455 0.267 - 1TET H5 30 4.551 2.357 0.121 - 1TET H6 31 4.407 2.344 0.222 - 1TET H7 32 4.303 2.485 0.372 - 1TET H8 33 4.121 2.607 0.447 - 1TET H9 34 4.326 2.960 0.059 - 1TET H10 35 4.275 3.160 -0.069 - 1TET H11 36 4.027 3.234 -0.091 - 1TET H12 37 3.923 2.862 0.107 - 1TET H13 38 3.747 2.992 -0.051 - 1TET H14 39 3.823 3.287 -0.052 - 1TET H15 40 3.835 3.183 0.173 - 1TET H16 41 3.770 3.019 0.198 - 1TET H17 42 3.664 3.142 0.144 - 1TET H18 43 3.864 2.681 0.378 - 1TET H19 44 3.721 2.804 0.516 - 2TET C23 45 3.694 3.211 -0.195 - 2TET O3 46 3.623 3.112 -0.225 - 2TET C24 47 3.696 3.338 -0.279 - 2TET C25 48 3.791 3.434 -0.264 - 2TET C26 49 3.775 3.559 -0.328 - 2TET C27 50 3.672 3.580 -0.422 - 2TET C28 51 3.660 3.707 -0.499 - 2TET C29 52 3.755 3.755 -0.595 - 2TET C30 53 3.727 3.869 -0.667 - 2TET C31 54 3.600 3.934 -0.665 - 2TET O4 55 3.550 4.038 -0.734 - 2TET C32 56 3.642 4.096 -0.834 - 2TET C33 57 3.507 3.882 -0.571 - 2TET C34 58 3.535 3.770 -0.494 - 2TET C35 59 3.882 3.682 -0.628 - 2TET C36 60 3.884 3.545 -0.639 - 2TET C37 61 4.008 3.483 -0.653 - 2TET C38 62 4.126 3.557 -0.661 - 2TET C39 63 4.128 3.698 -0.650 - 2TET C40 64 4.000 3.760 -0.624 - 2TET C41 65 4.252 3.779 -0.660 - 2TET N2 66 4.271 3.854 -0.538 - 2TET C42 67 4.244 3.875 -0.781 - 2TET C43 68 3.571 3.485 -0.436 - 2TET C44 69 3.580 3.367 -0.359 - 2TET H20 70 3.882 3.426 -0.205 - 2TET H21 71 3.842 3.641 -0.303 - 2TET H22 72 3.809 3.896 -0.733 - 2TET H23 73 3.690 4.017 -0.893 - 2TET H24 74 3.722 4.150 -0.781 - 2TET H25 75 3.592 4.163 -0.903 - 2TET H26 76 3.408 3.926 -0.561 - 2TET H27 77 3.457 3.728 -0.430 - 2TET H28 78 3.793 3.487 -0.641 - 2TET H29 79 4.012 3.375 -0.656 - 2TET H30 80 4.222 3.508 -0.676 - 2TET H31 81 3.993 3.864 -0.593 - 2TET H32 82 4.343 3.720 -0.674 - 2TET H33 83 4.187 3.883 -0.489 - 2TET H34 84 4.341 3.924 -0.785 - 2TET H35 85 4.165 3.951 -0.767 - 2TET H36 86 4.230 3.816 -0.872 - 2TET H37 87 3.487 3.501 -0.503 - 2TET H38 88 3.503 3.290 -0.364 - 3TET C45 89 4.388 3.869 -0.459 - 3TET O5 90 4.493 3.849 -0.517 - 3TET C46 91 4.388 3.911 -0.324 - 3TET C47 92 4.510 3.951 -0.260 - 3TET C48 93 4.510 3.990 -0.128 - 3TET C49 94 4.395 3.994 -0.048 - 3TET C50 95 4.394 4.049 0.087 - 3TET C51 96 4.355 3.970 0.198 - 3TET C52 97 4.344 4.037 0.326 - 3TET C53 98 4.365 4.170 0.341 - 3TET O6 99 4.351 4.226 0.470 - 3TET C54 100 4.443 4.330 0.499 - 3TET C55 101 4.408 4.244 0.229 - 3TET C56 102 4.415 4.183 0.103 - 3TET C57 103 4.322 3.827 0.187 - 3TET C58 104 4.414 3.751 0.116 - 3TET C59 105 4.383 3.618 0.090 - 3TET C60 106 4.259 3.566 0.137 - 3TET C61 107 4.167 3.631 0.218 - 3TET C62 108 4.204 3.766 0.237 - 3TET C63 109 4.035 3.569 0.264 - 3TET N3 110 3.920 3.616 0.192 - 3TET C64 111 4.013 3.605 0.407 - 3TET C65 112 4.275 3.945 -0.112 - 3TET C66 113 4.269 3.920 -0.250 - 3TET H39 114 4.602 3.952 -0.317 - 3TET H40 115 4.605 4.012 -0.080 - 3TET H41 116 4.320 3.970 0.408 - 3TET H42 117 4.541 4.301 0.464 - 3TET H43 118 4.446 4.346 0.608 - 3TET H44 119 4.418 4.418 0.439 - 3TET H45 120 4.423 4.351 0.237 - 3TET H46 121 4.444 4.237 0.015 - 3TET H47 122 4.506 3.791 0.074 - 3TET H48 123 4.451 3.561 0.028 - 3TET H49 124 4.229 3.464 0.116 - 3TET H50 125 4.131 3.831 0.286 - 3TET H51 126 4.041 3.460 0.259 - 3TET H52 127 3.866 3.694 0.231 - 3TET H53 128 3.917 3.571 0.448 - 3TET H54 129 4.005 3.713 0.415 - 3TET H55 130 4.097 3.570 0.469 - 3TET H56 131 4.182 3.940 -0.057 - 3TET H57 132 4.174 3.890 -0.291 - 4TET C67 133 3.863 3.545 0.091 - 4TET O7 134 3.904 3.431 0.061 - 4TET C68 135 3.743 3.603 0.027 - 4TET C69 136 3.629 3.523 0.028 - 4TET C70 137 3.505 3.563 -0.035 - 4TET C71 138 3.505 3.683 -0.098 - 4TET C72 139 3.377 3.725 -0.160 - 4TET C73 140 3.325 3.861 -0.172 - 4TET C74 141 3.213 3.886 -0.254 - 4TET C75 142 3.145 3.793 -0.328 - 4TET O8 143 3.041 3.839 -0.412 - 4TET C76 144 2.994 3.749 -0.513 - 4TET C77 145 3.201 3.659 -0.324 - 4TET C78 146 3.309 3.627 -0.235 - 4TET C79 147 3.382 3.978 -0.100 - 4TET C80 148 3.388 4.105 -0.158 - 4TET C81 149 3.428 4.217 -0.087 - 4TET C82 150 3.459 4.196 0.042 - 4TET C83 151 3.448 4.074 0.107 - 4TET C84 152 3.410 3.962 0.039 - 4TET C85 153 3.491 4.059 0.253 - 4TET N4 154 3.589 3.953 0.259 - 4TET C86 155 3.381 4.021 0.345 - 4TET C87 156 3.617 3.768 -0.102 - 4TET C88 157 3.743 3.729 -0.033 - 4TET H58 158 3.645 3.432 0.085 - 4TET H59 159 3.429 3.485 -0.032 - 4TET H60 160 3.173 3.987 -0.247 - 4TET H61 161 2.946 3.662 -0.469 - 4TET H62 162 3.077 3.727 -0.582 - 4TET H63 163 2.912 3.799 -0.567 - 4TET H64 164 3.153 3.592 -0.394 - 4TET H65 165 3.335 3.522 -0.239 - 4TET H66 166 3.360 4.128 -0.260 - 4TET H67 167 3.434 4.318 -0.126 - 4TET H68 168 3.501 4.283 0.093 - 4TET H69 169 3.395 3.862 0.080 - 4TET H70 170 3.536 4.153 0.288 - 4TET H71 171 3.584 3.864 0.209 - 4TET H72 172 3.331 4.118 0.353 - 4TET H73 173 3.420 3.989 0.442 - 4TET H74 174 3.323 3.938 0.304 - 4TET H75 175 3.603 3.870 -0.135 - 4TET H76 176 3.824 3.799 -0.018 - 5CAP C89 177 3.699 3.276 0.722 - 5CAP O9 178 3.775 3.195 0.629 - 5CAP H77 179 3.591 3.278 0.702 - 5CAP H78 180 3.736 3.378 0.718 - 5CAP H79 181 3.715 3.241 0.825 - 6CAP C90 182 3.913 4.282 0.351 - 6CAP C91 183 3.913 4.137 0.320 - 6CAP C92 184 3.996 4.052 0.427 - 6CAP C93 185 3.969 4.114 0.176 - 6CAP O10 186 3.770 4.104 0.329 - 6CAP C94 187 3.722 3.985 0.281 - 6CAP O11 188 3.784 3.883 0.251 - 6CAP H80 189 3.840 4.296 0.432 - 6CAP H81 190 3.886 4.338 0.261 - 6CAP H82 191 4.012 4.323 0.373 - 6CAP H83 192 3.956 4.068 0.528 - 6CAP H84 193 4.098 4.089 0.435 - 6CAP H85 194 3.993 3.947 0.398 - 6CAP H86 195 3.896 4.142 0.100 - 6CAP H87 196 4.062 4.172 0.170 - 6CAP H88 197 3.996 4.009 0.159 - 4.33491 4.33491 4.33491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188000.0 - 197 - 1TET C1 1 3.838 3.099 0.659 - 1TET O1 2 3.744 3.019 0.646 - 1TET C2 3 3.946 3.103 0.557 - 1TET C3 4 3.969 2.991 0.474 - 1TET C4 5 4.064 2.991 0.376 - 1TET C5 6 4.143 3.103 0.348 - 1TET C6 7 4.243 3.100 0.235 - 1TET C7 8 4.219 3.024 0.113 - 1TET C8 9 4.319 3.016 0.018 - 1TET C9 10 4.447 3.080 0.040 - 1TET O2 11 4.548 3.073 -0.041 - 1TET C10 12 4.514 3.052 -0.184 - 1TET C11 13 4.468 3.147 0.158 - 1TET C12 14 4.372 3.164 0.249 - 1TET C13 15 4.088 2.971 0.070 - 1TET C14 16 4.073 2.847 0.007 - 1TET C15 17 3.943 2.792 -0.021 - 1TET C16 18 3.831 2.864 0.010 - 1TET C17 19 3.843 2.993 0.070 - 1TET C18 20 3.969 3.048 0.093 - 1TET C19 21 3.710 3.061 0.098 - 1TET N1 22 3.685 3.147 -0.011 - 1TET C20 23 3.705 3.129 0.239 - 1TET C21 24 4.143 3.202 0.446 - 1TET C22 25 4.037 3.204 0.542 - 1TET H1 26 3.911 2.902 0.500 - 1TET H2 27 4.071 2.900 0.315 - 1TET H3 28 4.307 2.960 -0.075 - 1TET H4 29 4.452 3.134 -0.220 - 1TET H5 30 4.457 2.963 -0.209 - 1TET H6 31 4.607 3.050 -0.244 - 1TET H7 32 4.565 3.194 0.173 - 1TET H8 33 4.402 3.220 0.337 - 1TET H9 34 4.159 2.781 -0.008 - 1TET H10 35 3.941 2.690 -0.060 - 1TET H11 36 3.737 2.818 -0.016 - 1TET H12 37 3.977 3.148 0.133 - 1TET H13 38 3.623 2.995 0.103 - 1TET H14 39 3.714 3.245 -0.013 - 1TET H15 40 3.612 3.183 0.252 - 1TET H16 41 3.779 3.206 0.264 - 1TET H17 42 3.708 3.044 0.307 - 1TET H18 43 4.208 3.289 0.446 - 1TET H19 44 4.028 3.296 0.600 - 2TET C23 45 3.610 3.116 -0.126 - 2TET O3 46 3.572 3.002 -0.145 - 2TET C24 47 3.574 3.214 -0.226 - 2TET C25 48 3.657 3.325 -0.235 - 2TET C26 49 3.649 3.417 -0.340 - 2TET C27 50 3.554 3.394 -0.440 - 2TET C28 51 3.548 3.491 -0.556 - 2TET C29 52 3.653 3.557 -0.624 - 2TET C30 53 3.623 3.647 -0.715 - 2TET C31 54 3.495 3.689 -0.746 - 2TET O4 55 3.456 3.779 -0.841 - 2TET C32 56 3.550 3.803 -0.941 - 2TET C33 57 3.393 3.636 -0.672 - 2TET C34 58 3.414 3.534 -0.580 - 2TET C35 59 3.795 3.513 -0.619 - 2TET C36 60 3.815 3.371 -0.611 - 2TET C37 61 3.941 3.316 -0.603 - 2TET C38 62 4.051 3.398 -0.604 - 2TET C39 63 4.036 3.535 -0.619 - 2TET C40 64 3.910 3.596 -0.627 - 2TET C41 65 4.164 3.617 -0.631 - 2TET N2 66 4.184 3.688 -0.502 - 2TET C42 67 4.155 3.717 -0.752 - 2TET C43 68 3.467 3.283 -0.431 - 2TET C44 69 3.476 3.194 -0.327 - 2TET H20 70 3.744 3.330 -0.171 - 2TET H21 71 3.723 3.497 -0.345 - 2TET H22 72 3.704 3.686 -0.775 - 2TET H23 73 3.587 3.707 -0.978 - 2TET H24 74 3.639 3.856 -0.906 - 2TET H25 75 3.507 3.874 -1.012 - 2TET H26 76 3.297 3.684 -0.681 - 2TET H27 77 3.325 3.496 -0.531 - 2TET H28 78 3.730 3.302 -0.612 - 2TET H29 79 3.940 3.209 -0.582 - 2TET H30 80 4.149 3.356 -0.584 - 2TET H31 81 3.900 3.703 -0.638 - 2TET H32 82 4.248 3.550 -0.654 - 2TET H33 83 4.106 3.698 -0.438 - 2TET H34 84 4.256 3.739 -0.788 - 2TET H35 85 4.096 3.803 -0.724 - 2TET H36 86 4.103 3.675 -0.837 - 2TET H37 87 3.390 3.275 -0.508 - 2TET H38 88 3.409 3.110 -0.330 - 3TET C45 89 4.305 3.741 -0.461 - 3TET O5 90 4.398 3.752 -0.541 - 3TET C46 91 4.323 3.789 -0.325 - 3TET C47 92 4.202 3.812 -0.251 - 3TET C48 93 4.216 3.866 -0.126 - 3TET C49 94 4.342 3.898 -0.070 - 3TET C50 95 4.352 3.955 0.067 - 3TET C51 96 4.309 3.886 0.179 - 3TET C52 97 4.298 3.955 0.302 - 3TET C53 98 4.330 4.089 0.313 - 3TET O6 99 4.306 4.147 0.435 - 3TET C54 100 4.325 4.286 0.445 - 3TET C55 101 4.375 4.160 0.204 - 3TET C56 102 4.389 4.096 0.078 - 3TET C57 103 4.269 3.747 0.170 - 3TET C58 104 4.362 3.651 0.113 - 3TET C59 105 4.330 3.517 0.110 - 3TET C60 106 4.211 3.472 0.171 - 3TET C61 107 4.114 3.564 0.215 - 3TET C62 108 4.149 3.697 0.224 - 3TET C63 109 3.976 3.518 0.265 - 3TET N3 110 3.877 3.599 0.198 - 3TET C64 111 3.966 3.534 0.417 - 3TET C65 112 4.460 3.875 -0.146 - 3TET C66 113 4.447 3.826 -0.273 - 3TET H39 114 4.101 3.801 -0.292 - 3TET H40 115 4.115 3.879 -0.085 - 3TET H41 116 4.258 3.921 0.396 - 3TET H42 117 4.428 4.317 0.427 - 3TET H43 118 4.300 4.320 0.546 - 3TET H44 119 4.254 4.338 0.380 - 3TET H45 120 4.401 4.265 0.215 - 3TET H46 121 4.430 4.141 -0.012 - 3TET H47 122 4.456 3.678 0.064 - 3TET H48 123 4.403 3.446 0.069 - 3TET H49 124 4.188 3.366 0.168 - 3TET H50 125 4.081 3.769 0.270 - 3TET H51 126 3.963 3.413 0.235 - 3TET H52 127 3.870 3.699 0.216 - 3TET H53 128 3.863 3.509 0.445 - 3TET H54 129 3.982 3.638 0.448 - 3TET H55 130 4.031 3.471 0.477 - 3TET H56 131 4.552 3.895 -0.092 - 3TET H57 132 4.540 3.810 -0.326 - 4TET C67 133 3.791 3.563 0.093 - 4TET O7 134 3.772 3.446 0.062 - 4TET C68 135 3.726 3.666 0.007 - 4TET C69 136 3.785 3.794 -0.010 - 4TET C70 137 3.727 3.889 -0.099 - 4TET C71 138 3.610 3.852 -0.172 - 4TET C72 139 3.555 3.946 -0.266 - 4TET C73 140 3.528 4.079 -0.242 - 4TET C74 141 3.473 4.162 -0.346 - 4TET C75 142 3.442 4.108 -0.473 - 4TET O8 143 3.414 4.197 -0.571 - 4TET C76 144 3.427 4.150 -0.708 - 4TET C77 145 3.462 3.974 -0.495 - 4TET C78 146 3.518 3.897 -0.391 - 4TET C79 147 3.540 4.137 -0.105 - 4TET C80 148 3.584 4.270 -0.093 - 4TET C81 149 3.619 4.328 0.026 - 4TET C82 150 3.601 4.260 0.148 - 4TET C83 151 3.557 4.127 0.141 - 4TET C84 152 3.518 4.068 0.018 - 4TET C85 153 3.548 4.041 0.271 - 4TET N4 154 3.646 3.937 0.264 - 4TET C86 155 3.416 3.973 0.292 - 4TET C87 156 3.559 3.726 -0.158 - 4TET C88 157 3.612 3.631 -0.068 - 4TET H58 158 3.882 3.819 0.031 - 4TET H59 159 3.763 3.991 -0.111 - 4TET H60 160 3.457 4.269 -0.343 - 4TET H61 161 3.341 4.087 -0.735 - 4TET H62 162 3.516 4.088 -0.719 - 4TET H63 163 3.436 4.233 -0.778 - 4TET H64 164 3.443 3.924 -0.589 - 4TET H65 165 3.539 3.793 -0.414 - 4TET H66 166 3.591 4.330 -0.184 - 4TET H67 167 3.647 4.433 0.028 - 4TET H68 168 3.631 4.309 0.241 - 4TET H69 169 3.476 3.968 0.018 - 4TET H70 170 3.565 4.105 0.358 - 4TET H71 171 3.669 3.893 0.175 - 4TET H72 172 3.389 3.895 0.220 - 4TET H73 173 3.342 4.053 0.292 - 4TET H74 174 3.409 3.928 0.391 - 4TET H75 175 3.485 3.680 -0.222 - 4TET H76 176 3.563 3.533 -0.072 - 5CAP C89 177 3.735 3.199 0.845 - 5CAP O9 178 3.847 3.197 0.753 - 5CAP H77 179 3.743 3.111 0.909 - 5CAP H78 180 3.644 3.192 0.785 - 5CAP H79 181 3.747 3.291 0.902 - 6CAP C90 182 3.914 3.863 0.609 - 6CAP C91 183 3.861 4.002 0.565 - 6CAP C92 184 3.976 4.080 0.499 - 6CAP C93 185 3.823 4.087 0.690 - 6CAP O10 186 3.740 3.987 0.478 - 6CAP C94 187 3.755 3.936 0.348 - 6CAP O11 188 3.843 3.865 0.305 - 6CAP H80 189 3.983 3.834 0.529 - 6CAP H81 190 3.839 3.784 0.611 - 6CAP H82 191 3.961 3.874 0.708 - 6CAP H83 192 3.960 4.188 0.493 - 6CAP H84 193 3.994 4.055 0.394 - 6CAP H85 194 4.065 4.069 0.561 - 6CAP H86 195 3.908 4.119 0.752 - 6CAP H87 196 3.775 4.180 0.656 - 6CAP H88 197 3.752 4.037 0.756 - 4.32607 4.32607 4.32607 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192000.0 - 197 - 1TET C1 1 4.285 2.896 0.660 - 1TET O1 2 4.226 2.996 0.700 - 1TET C2 3 4.219 2.815 0.561 - 1TET C3 4 4.265 2.691 0.511 - 1TET C4 5 4.203 2.631 0.402 - 1TET C5 6 4.083 2.676 0.351 - 1TET C6 7 4.030 2.619 0.231 - 1TET C7 8 3.982 2.694 0.116 - 1TET C8 9 3.933 2.631 0.001 - 1TET C9 10 3.934 2.496 -0.005 - 1TET O2 11 3.896 2.436 -0.126 - 1TET C10 12 3.949 2.303 -0.146 - 1TET C11 13 3.981 2.426 0.109 - 1TET C12 14 4.021 2.481 0.224 - 1TET C13 15 3.988 2.841 0.113 - 1TET C14 16 4.119 2.893 0.118 - 1TET C15 17 4.132 3.030 0.128 - 1TET C16 18 4.014 3.115 0.127 - 1TET C17 19 3.889 3.061 0.115 - 1TET C18 20 3.875 2.923 0.112 - 1TET C19 21 3.761 3.143 0.132 - 1TET N1 22 3.747 3.224 0.016 - 1TET C20 23 3.770 3.231 0.258 - 1TET C21 24 4.032 2.793 0.409 - 1TET C22 25 4.096 2.861 0.509 - 1TET H1 26 4.356 2.643 0.543 - 1TET H2 27 4.243 2.541 0.355 - 1TET H3 28 3.898 2.691 -0.083 - 1TET H4 29 3.897 2.237 -0.076 - 1TET H5 30 4.057 2.298 -0.133 - 1TET H6 31 3.928 2.264 -0.246 - 1TET H7 32 3.992 2.318 0.102 - 1TET H8 33 4.045 2.426 0.315 - 1TET H9 34 4.207 2.830 0.112 - 1TET H10 35 4.230 3.074 0.137 - 1TET H11 36 4.018 3.221 0.151 - 1TET H12 37 3.773 2.886 0.110 - 1TET H13 38 3.684 3.068 0.150 - 1TET H14 39 3.790 3.317 0.017 - 1TET H15 40 3.689 3.304 0.259 - 1TET H16 41 3.862 3.287 0.270 - 1TET H17 42 3.757 3.163 0.343 - 1TET H18 43 3.938 2.829 0.371 - 1TET H19 44 4.052 2.956 0.539 - 2TET C23 45 3.689 3.180 -0.108 - 2TET O3 46 3.638 3.069 -0.113 - 2TET C24 47 3.685 3.266 -0.226 - 2TET C25 48 3.749 3.394 -0.229 - 2TET C26 49 3.736 3.474 -0.345 - 2TET C27 50 3.662 3.431 -0.457 - 2TET C28 51 3.653 3.512 -0.576 - 2TET C29 52 3.756 3.580 -0.644 - 2TET C30 53 3.723 3.661 -0.750 - 2TET C31 54 3.590 3.668 -0.803 - 2TET O4 55 3.554 3.748 -0.905 - 2TET C32 56 3.653 3.778 -1.009 - 2TET C33 57 3.496 3.603 -0.733 - 2TET C34 58 3.522 3.524 -0.627 - 2TET C35 59 3.903 3.560 -0.608 - 2TET C36 60 3.961 3.447 -0.549 - 2TET C37 61 4.094 3.435 -0.511 - 2TET C38 62 4.182 3.536 -0.535 - 2TET C39 63 4.130 3.658 -0.584 - 2TET C40 64 3.993 3.667 -0.620 - 2TET C41 65 4.224 3.774 -0.595 - 2TET N2 66 4.224 3.840 -0.463 - 2TET C42 67 4.183 3.879 -0.705 - 2TET C43 68 3.594 3.309 -0.448 - 2TET C44 69 3.608 3.227 -0.341 - 2TET H20 70 3.800 3.437 -0.142 - 2TET H21 71 3.783 3.571 -0.336 - 2TET H22 72 3.800 3.717 -0.802 - 2TET H23 73 3.608 3.809 -1.103 - 2TET H24 74 3.719 3.695 -1.035 - 2TET H25 75 3.714 3.861 -0.971 - 2TET H26 76 3.392 3.617 -0.763 - 2TET H27 77 3.436 3.477 -0.580 - 2TET H28 78 3.901 3.360 -0.528 - 2TET H29 79 4.135 3.345 -0.469 - 2TET H30 80 4.288 3.531 -0.511 - 2TET H31 81 3.959 3.758 -0.668 - 2TET H32 82 4.322 3.736 -0.626 - 2TET H33 83 4.155 3.816 -0.392 - 2TET H34 84 4.089 3.928 -0.680 - 2TET H35 85 4.164 3.828 -0.800 - 2TET H36 86 4.257 3.959 -0.721 - 2TET H37 87 3.533 3.281 -0.534 - 2TET H38 88 3.551 3.136 -0.345 - 3TET C45 89 4.314 3.941 -0.427 - 3TET O5 90 4.403 3.960 -0.507 - 3TET C46 91 4.310 4.004 -0.291 - 3TET C47 92 4.416 4.068 -0.236 - 3TET C48 93 4.414 4.119 -0.107 - 3TET C49 94 4.304 4.098 -0.025 - 3TET C50 95 4.306 4.147 0.112 - 3TET C51 96 4.270 4.074 0.229 - 3TET C52 97 4.269 4.146 0.349 - 3TET C53 98 4.301 4.278 0.364 - 3TET O6 99 4.306 4.358 0.474 - 3TET C54 100 4.285 4.287 0.601 - 3TET C55 101 4.341 4.344 0.240 - 3TET C56 102 4.345 4.281 0.120 - 3TET C57 103 4.253 3.926 0.224 - 3TET C58 104 4.351 3.847 0.172 - 3TET C59 105 4.343 3.709 0.187 - 3TET C60 106 4.235 3.648 0.252 - 3TET C61 107 4.128 3.725 0.289 - 3TET C62 108 4.138 3.869 0.285 - 3TET C63 109 3.996 3.667 0.335 - 3TET N3 110 3.892 3.709 0.241 - 3TET C64 111 3.954 3.715 0.475 - 3TET C65 112 4.192 4.033 -0.080 - 3TET C66 113 4.192 3.987 -0.213 - 3TET H39 114 4.509 4.076 -0.291 - 3TET H40 115 4.506 4.167 -0.074 - 3TET H41 116 4.240 4.087 0.437 - 3TET H42 117 4.318 4.182 0.596 - 3TET H43 118 4.178 4.303 0.622 - 3TET H44 119 4.347 4.333 0.678 - 3TET H45 120 4.369 4.449 0.242 - 3TET H46 121 4.381 4.338 0.035 - 3TET H47 122 4.440 3.886 0.125 - 3TET H48 123 4.421 3.640 0.153 - 3TET H49 124 4.248 3.541 0.265 - 3TET H50 125 4.053 3.924 0.325 - 3TET H51 126 4.007 3.558 0.340 - 3TET H52 127 3.870 3.809 0.240 - 3TET H53 128 4.030 3.687 0.549 - 3TET H54 129 3.854 3.683 0.505 - 3TET H55 130 3.944 3.824 0.480 - 3TET H56 131 4.100 4.021 -0.021 - 3TET H57 132 4.105 3.938 -0.255 - 4TET C67 133 3.816 3.635 0.149 - 4TET O7 134 3.822 3.514 0.147 - 4TET C68 135 3.732 3.696 0.044 - 4TET C69 136 3.627 3.623 -0.012 - 4TET C70 137 3.552 3.678 -0.117 - 4TET C71 138 3.577 3.811 -0.164 - 4TET C72 139 3.494 3.873 -0.265 - 4TET C73 140 3.434 4.003 -0.263 - 4TET C74 141 3.367 4.059 -0.378 - 4TET C75 142 3.360 3.984 -0.493 - 4TET O8 143 3.295 4.042 -0.598 - 4TET C76 144 3.227 3.957 -0.693 - 4TET C77 145 3.410 3.851 -0.487 - 4TET C78 146 3.475 3.796 -0.381 - 4TET C79 147 3.452 4.091 -0.148 - 4TET C80 148 3.487 4.229 -0.166 - 4TET C81 149 3.504 4.313 -0.051 - 4TET C82 150 3.490 4.258 0.079 - 4TET C83 151 3.455 4.123 0.096 - 4TET C84 152 3.431 4.042 -0.019 - 4TET C85 153 3.459 4.077 0.242 - 4TET N4 154 3.581 4.011 0.271 - 4TET C86 155 3.343 3.979 0.267 - 4TET C87 156 3.680 3.883 -0.101 - 4TET C88 157 3.760 3.825 -0.003 - 4TET H58 158 3.608 3.520 0.016 - 4TET H59 159 3.477 3.610 -0.158 - 4TET H60 160 3.338 4.163 -0.376 - 4TET H61 161 3.302 3.906 -0.755 - 4TET H62 162 3.156 4.012 -0.756 - 4TET H63 163 3.170 3.886 -0.632 - 4TET H64 164 3.394 3.791 -0.576 - 4TET H65 165 3.510 3.696 -0.397 - 4TET H66 166 3.501 4.278 -0.261 - 4TET H67 167 3.535 4.416 -0.069 - 4TET H68 168 3.508 4.330 0.159 - 4TET H69 169 3.403 3.940 0.004 - 4TET H70 170 3.445 4.161 0.310 - 4TET H71 171 3.594 3.921 0.225 - 4TET H72 172 3.348 3.883 0.215 - 4TET H73 173 3.247 4.019 0.237 - 4TET H74 174 3.326 3.960 0.374 - 4TET H75 175 3.697 3.987 -0.126 - 4TET H76 176 3.837 3.886 0.042 - 5CAP C89 177 4.451 2.912 0.837 - 5CAP O9 178 4.400 2.840 0.720 - 5CAP H77 179 4.393 2.881 0.923 - 5CAP H78 180 4.444 3.021 0.820 - 5CAP H79 181 4.555 2.887 0.855 - 6CAP C90 182 3.928 4.218 0.446 - 6CAP C91 183 3.837 4.267 0.333 - 6CAP C92 184 3.910 4.277 0.198 - 6CAP C93 185 3.799 4.414 0.372 - 6CAP O10 186 3.712 4.198 0.331 - 6CAP C94 187 3.704 4.071 0.289 - 6CAP O11 188 3.796 3.997 0.269 - 6CAP H80 189 4.016 4.284 0.459 - 6CAP H81 190 3.956 4.114 0.432 - 6CAP H82 191 3.870 4.223 0.539 - 6CAP H83 192 3.979 4.362 0.192 - 6CAP H84 193 3.832 4.277 0.123 - 6CAP H85 194 3.970 4.186 0.185 - 6CAP H86 195 3.753 4.466 0.287 - 6CAP H87 196 3.739 4.418 0.463 - 6CAP H88 197 3.891 4.469 0.396 - 4.32628 4.32628 4.32628 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194000.0 - 197 - 1TET C1 1 4.465 2.964 0.602 - 1TET O1 2 4.578 2.921 0.615 - 1TET C2 3 4.366 2.879 0.536 - 1TET C3 4 4.411 2.766 0.462 - 1TET C4 5 4.323 2.699 0.380 - 1TET C5 6 4.192 2.740 0.364 - 1TET C6 7 4.107 2.672 0.271 - 1TET C7 8 4.019 2.740 0.174 - 1TET C8 9 3.939 2.665 0.084 - 1TET C9 10 3.935 2.525 0.089 - 1TET O2 11 3.857 2.454 -0.006 - 1TET C10 12 3.876 2.312 -0.022 - 1TET C11 13 4.011 2.461 0.187 - 1TET C12 14 4.098 2.533 0.270 - 1TET C13 15 4.017 2.892 0.164 - 1TET C14 16 4.127 2.970 0.151 - 1TET C15 17 4.116 3.107 0.117 - 1TET C16 18 3.994 3.162 0.111 - 1TET C17 19 3.876 3.094 0.122 - 1TET C18 20 3.896 2.960 0.154 - 1TET C19 21 3.743 3.159 0.101 - 1TET N1 22 3.738 3.233 -0.022 - 1TET C20 23 3.710 3.253 0.217 - 1TET C21 24 4.147 2.848 0.439 - 1TET C22 25 4.236 2.915 0.519 - 1TET H1 26 4.515 2.736 0.460 - 1TET H2 27 4.366 2.620 0.319 - 1TET H3 28 3.879 2.712 0.007 - 1TET H4 29 3.841 2.278 -0.120 - 1TET H5 30 3.827 2.257 0.059 - 1TET H6 31 3.982 2.285 -0.014 - 1TET H7 32 4.011 2.354 0.202 - 1TET H8 33 4.165 2.486 0.341 - 1TET H9 34 4.222 2.917 0.150 - 1TET H10 35 4.200 3.172 0.097 - 1TET H11 36 3.990 3.267 0.079 - 1TET H12 37 3.805 2.903 0.170 - 1TET H13 38 3.656 3.093 0.092 - 1TET H14 39 3.761 3.331 -0.007 - 1TET H15 40 3.627 3.318 0.190 - 1TET H16 41 3.796 3.314 0.246 - 1TET H17 42 3.666 3.205 0.305 - 1TET H18 43 4.043 2.874 0.446 - 1TET H19 44 4.186 3.003 0.561 - 2TET C23 45 3.682 3.196 -0.135 - 2TET O3 46 3.636 3.082 -0.143 - 2TET C24 47 3.674 3.288 -0.255 - 2TET C25 48 3.604 3.244 -0.371 - 2TET C26 49 3.596 3.330 -0.484 - 2TET C27 50 3.658 3.456 -0.483 - 2TET C28 51 3.660 3.539 -0.608 - 2TET C29 52 3.786 3.597 -0.660 - 2TET C30 53 3.767 3.696 -0.768 - 2TET C31 54 3.644 3.741 -0.812 - 2TET O4 55 3.653 3.842 -0.908 - 2TET C32 56 3.527 3.892 -0.952 - 2TET C33 57 3.530 3.679 -0.759 - 2TET C34 58 3.538 3.577 -0.661 - 2TET C35 59 3.924 3.559 -0.619 - 2TET C36 60 3.956 3.424 -0.585 - 2TET C37 61 4.086 3.393 -0.547 - 2TET C38 62 4.186 3.491 -0.536 - 2TET C39 63 4.157 3.621 -0.577 - 2TET C40 64 4.028 3.655 -0.614 - 2TET C41 65 4.268 3.717 -0.581 - 2TET N2 66 4.272 3.801 -0.462 - 2TET C42 67 4.272 3.819 -0.692 - 2TET C43 68 3.718 3.496 -0.370 - 2TET C44 69 3.732 3.417 -0.255 - 2TET H20 70 3.548 3.152 -0.382 - 2TET H21 71 3.532 3.301 -0.566 - 2TET H22 72 3.851 3.739 -0.821 - 2TET H23 73 3.482 3.951 -0.872 - 2TET H24 74 3.452 3.819 -0.985 - 2TET H25 75 3.546 3.959 -1.036 - 2TET H26 76 3.434 3.709 -0.800 - 2TET H27 77 3.452 3.536 -0.610 - 2TET H28 78 3.889 3.339 -0.592 - 2TET H29 79 4.112 3.290 -0.524 - 2TET H30 80 4.289 3.461 -0.521 - 2TET H31 81 4.005 3.757 -0.642 - 2TET H32 82 4.365 3.667 -0.583 - 2TET H33 83 4.181 3.797 -0.416 - 2TET H34 84 4.367 3.873 -0.694 - 2TET H35 85 4.192 3.895 -0.690 - 2TET H36 86 4.262 3.769 -0.789 - 2TET H37 87 3.753 3.598 -0.373 - 2TET H38 88 3.780 3.450 -0.163 - 3TET C45 89 4.381 3.849 -0.397 - 3TET O5 90 4.487 3.828 -0.450 - 3TET C46 91 4.367 3.887 -0.258 - 3TET C47 92 4.480 3.946 -0.192 - 3TET C48 93 4.460 4.006 -0.068 - 3TET C49 94 4.342 3.985 0.009 - 3TET C50 95 4.338 4.042 0.145 - 3TET C51 96 4.297 3.965 0.256 - 3TET C52 97 4.295 4.030 0.380 - 3TET C53 98 4.317 4.164 0.397 - 3TET O6 99 4.292 4.219 0.516 - 3TET C54 100 4.221 4.347 0.511 - 3TET C55 101 4.352 4.244 0.287 - 3TET C56 102 4.370 4.184 0.161 - 3TET C57 103 4.258 3.827 0.252 - 3TET C58 104 4.345 3.731 0.197 - 3TET C59 105 4.308 3.600 0.185 - 3TET C60 106 4.177 3.554 0.224 - 3TET C61 107 4.088 3.651 0.277 - 3TET C62 108 4.130 3.787 0.290 - 3TET C63 109 3.949 3.613 0.317 - 3TET N3 110 3.859 3.680 0.223 - 3TET C64 111 3.910 3.661 0.459 - 3TET C65 112 4.234 3.922 -0.053 - 3TET C66 113 4.242 3.871 -0.187 - 3TET H39 114 4.575 3.964 -0.243 - 3TET H40 115 4.545 4.060 -0.030 - 3TET H41 116 4.266 3.974 0.467 - 3TET H42 117 4.293 4.429 0.505 - 3TET H43 118 4.167 4.369 0.603 - 3TET H44 119 4.153 4.365 0.426 - 3TET H45 120 4.358 4.350 0.306 - 3TET H46 121 4.406 4.235 0.072 - 3TET H47 122 4.443 3.764 0.163 - 3TET H48 123 4.376 3.525 0.147 - 3TET H49 124 4.153 3.450 0.210 - 3TET H50 125 4.058 3.860 0.327 - 3TET H51 126 3.941 3.505 0.314 - 3TET H52 127 3.804 3.757 0.258 - 3TET H53 128 3.807 3.633 0.487 - 3TET H54 129 3.927 3.767 0.482 - 3TET H55 130 3.962 3.600 0.532 - 3TET H56 131 4.138 3.920 -0.003 - 3TET H57 132 4.148 3.827 -0.219 - 4TET C67 133 3.811 3.621 0.104 - 4TET O7 134 3.847 3.508 0.070 - 4TET C68 135 3.718 3.699 0.022 - 4TET C69 136 3.608 3.632 -0.042 - 4TET C70 137 3.533 3.692 -0.139 - 4TET C71 138 3.561 3.822 -0.188 - 4TET C72 139 3.483 3.885 -0.294 - 4TET C73 140 3.433 4.016 -0.285 - 4TET C74 141 3.354 4.073 -0.388 - 4TET C75 142 3.330 3.998 -0.504 - 4TET O8 143 3.251 4.043 -0.609 - 4TET C76 144 3.147 4.137 -0.577 - 4TET C77 145 3.386 3.871 -0.513 - 4TET C78 146 3.463 3.814 -0.413 - 4TET C79 147 3.446 4.097 -0.167 - 4TET C80 148 3.488 4.229 -0.180 - 4TET C81 149 3.523 4.308 -0.069 - 4TET C82 150 3.494 4.259 0.061 - 4TET C83 151 3.440 4.125 0.079 - 4TET C84 152 3.418 4.046 -0.036 - 4TET C85 153 3.422 4.060 0.211 - 4TET N4 154 3.534 3.970 0.230 - 4TET C86 155 3.285 3.991 0.222 - 4TET C87 156 3.668 3.892 -0.120 - 4TET C88 157 3.743 3.832 -0.016 - 4TET H58 158 3.583 3.528 -0.031 - 4TET H59 159 3.452 3.635 -0.183 - 4TET H60 160 3.307 4.170 -0.380 - 4TET H61 161 3.194 4.234 -0.561 - 4TET H62 162 3.075 4.111 -0.498 - 4TET H63 163 3.084 4.141 -0.666 - 4TET H64 164 3.355 3.813 -0.599 - 4TET H65 165 3.517 3.722 -0.431 - 4TET H66 166 3.509 4.265 -0.280 - 4TET H67 167 3.566 4.408 -0.075 - 4TET H68 168 3.513 4.319 0.150 - 4TET H69 169 3.386 3.943 -0.033 - 4TET H70 170 3.418 4.140 0.287 - 4TET H71 171 3.528 3.880 0.182 - 4TET H72 172 3.204 4.056 0.185 - 4TET H73 173 3.273 3.975 0.329 - 4TET H74 174 3.283 3.893 0.176 - 4TET H75 175 3.693 3.992 -0.152 - 4TET H76 176 3.820 3.893 0.029 - 5CAP C89 177 4.515 3.163 0.719 - 5CAP O9 178 4.422 3.079 0.648 - 5CAP H77 179 4.570 3.110 0.796 - 5CAP H78 180 4.462 3.250 0.759 - 5CAP H79 181 4.582 3.201 0.643 - 6CAP C90 182 3.766 4.357 0.356 - 6CAP C91 183 3.793 4.206 0.355 - 6CAP C92 184 3.816 4.162 0.499 - 6CAP C93 185 3.915 4.164 0.270 - 6CAP O10 186 3.671 4.146 0.305 - 6CAP C94 187 3.657 4.016 0.271 - 6CAP O11 188 3.746 3.936 0.279 - 6CAP H80 189 3.854 4.409 0.393 - 6CAP H81 190 3.679 4.375 0.421 - 6CAP H82 191 3.742 4.393 0.256 - 6CAP H83 192 3.769 4.234 0.567 - 6CAP H84 193 3.921 4.157 0.528 - 6CAP H85 194 3.761 4.070 0.524 - 6CAP H86 195 3.937 4.058 0.281 - 6CAP H87 196 3.892 4.177 0.163 - 6CAP H88 197 4.006 4.217 0.297 - 4.34225 4.34225 4.34225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198000.0 - 197 - 1TET C1 1 3.694 2.953 0.569 - 1TET O1 2 3.583 2.898 0.559 - 1TET C2 3 3.809 2.899 0.510 - 1TET C3 4 3.798 2.774 0.441 - 1TET C4 5 3.911 2.718 0.384 - 1TET C5 6 4.040 2.779 0.387 - 1TET C6 7 4.152 2.724 0.311 - 1TET C7 8 4.229 2.798 0.214 - 1TET C8 9 4.343 2.730 0.162 - 1TET C9 10 4.388 2.609 0.206 - 1TET O2 11 4.508 2.568 0.161 - 1TET C10 12 4.519 2.437 0.117 - 1TET C11 13 4.307 2.539 0.296 - 1TET C12 14 4.189 2.597 0.347 - 1TET C13 15 4.187 2.924 0.155 - 1TET C14 16 4.282 3.024 0.112 - 1TET C15 17 4.241 3.145 0.059 - 1TET C16 18 4.099 3.170 0.053 - 1TET C17 19 4.006 3.071 0.091 - 1TET C18 20 4.053 2.951 0.139 - 1TET C19 21 3.859 3.108 0.086 - 1TET N1 22 3.821 3.191 -0.031 - 1TET C20 23 3.821 3.185 0.212 - 1TET C21 24 4.050 2.898 0.455 - 1TET C22 25 3.933 2.963 0.515 - 1TET H1 26 3.704 2.718 0.445 - 1TET H2 27 3.892 2.627 0.327 - 1TET H3 28 4.404 2.776 0.084 - 1TET H4 29 4.496 2.433 0.011 - 1TET H5 30 4.453 2.366 0.167 - 1TET H6 31 4.625 2.409 0.128 - 1TET H7 32 4.338 2.444 0.340 - 1TET H8 33 4.127 2.535 0.411 - 1TET H9 34 4.388 2.998 0.124 - 1TET H10 35 4.310 3.222 0.027 - 1TET H11 36 4.062 3.266 0.018 - 1TET H12 37 3.977 2.877 0.158 - 1TET H13 38 3.807 3.011 0.088 - 1TET H14 39 3.850 3.288 -0.019 - 1TET H15 40 3.716 3.214 0.211 - 1TET H16 41 3.889 3.271 0.218 - 1TET H17 42 3.837 3.123 0.302 - 1TET H18 43 4.146 2.948 0.451 - 1TET H19 44 3.947 3.061 0.559 - 2TET C23 45 3.736 3.154 -0.138 - 2TET O3 46 3.691 3.040 -0.142 - 2TET C24 47 3.708 3.253 -0.254 - 2TET C25 48 3.785 3.366 -0.262 - 2TET C26 49 3.770 3.462 -0.364 - 2TET C27 50 3.675 3.436 -0.468 - 2TET C28 51 3.644 3.538 -0.567 - 2TET C29 52 3.739 3.599 -0.651 - 2TET C30 53 3.691 3.697 -0.742 - 2TET C31 54 3.559 3.738 -0.744 - 2TET O4 55 3.532 3.837 -0.837 - 2TET C32 56 3.397 3.891 -0.841 - 2TET C33 57 3.471 3.686 -0.653 - 2TET C34 58 3.514 3.581 -0.564 - 2TET C35 59 3.881 3.559 -0.658 - 2TET C36 60 3.926 3.424 -0.682 - 2TET C37 61 4.057 3.394 -0.703 - 2TET C38 62 4.155 3.492 -0.696 - 2TET C39 63 4.116 3.625 -0.675 - 2TET C40 64 3.980 3.659 -0.654 - 2TET C41 65 4.218 3.738 -0.662 - 2TET N2 66 4.203 3.813 -0.536 - 2TET C42 67 4.209 3.831 -0.782 - 2TET C43 68 3.610 3.312 -0.467 - 2TET C44 69 3.625 3.220 -0.358 - 2TET H20 70 3.864 3.381 -0.189 - 2TET H21 71 3.823 3.557 -0.359 - 2TET H22 72 3.761 3.739 -0.813 - 2TET H23 73 3.368 3.947 -0.750 - 2TET H24 74 3.325 3.812 -0.859 - 2TET H25 75 3.390 3.963 -0.923 - 2TET H26 76 3.370 3.724 -0.645 - 2TET H27 77 3.436 3.535 -0.504 - 2TET H28 78 3.850 3.347 -0.689 - 2TET H29 79 4.090 3.292 -0.717 - 2TET H30 80 4.261 3.473 -0.696 - 2TET H31 81 3.954 3.762 -0.632 - 2TET H32 82 4.318 3.699 -0.677 - 2TET H33 83 4.117 3.789 -0.489 - 2TET H34 84 4.305 3.879 -0.800 - 2TET H35 85 4.132 3.908 -0.778 - 2TET H36 86 4.183 3.767 -0.868 - 2TET H37 87 3.540 3.285 -0.547 - 2TET H38 88 3.572 3.126 -0.355 - 3TET C45 89 4.303 3.887 -0.478 - 3TET O5 90 4.404 3.904 -0.545 - 3TET C46 91 4.303 3.935 -0.341 - 3TET C47 92 4.196 3.904 -0.252 - 3TET C48 93 4.203 3.939 -0.114 - 3TET C49 94 4.313 4.016 -0.067 - 3TET C50 95 4.328 4.055 0.075 - 3TET C51 96 4.306 3.970 0.187 - 3TET C52 97 4.327 4.012 0.320 - 3TET C53 98 4.358 4.146 0.347 - 3TET O6 99 4.365 4.185 0.481 - 3TET C54 100 4.367 4.328 0.511 - 3TET C55 101 4.366 4.227 0.237 - 3TET C56 102 4.367 4.187 0.108 - 3TET C57 103 4.283 3.827 0.176 - 3TET C58 104 4.381 3.743 0.116 - 3TET C59 105 4.353 3.609 0.099 - 3TET C60 106 4.230 3.556 0.142 - 3TET C61 107 4.138 3.642 0.203 - 3TET C62 108 4.167 3.777 0.216 - 3TET C63 109 4.007 3.589 0.253 - 3TET N3 110 3.907 3.647 0.165 - 3TET C64 111 3.982 3.615 0.399 - 3TET C65 112 4.425 4.036 -0.159 - 3TET C66 113 4.418 3.998 -0.291 - 3TET H39 114 4.111 3.843 -0.282 - 3TET H40 115 4.120 3.915 -0.049 - 3TET H41 116 4.333 3.932 0.392 - 3TET H42 117 4.279 4.380 0.474 - 3TET H43 118 4.456 4.369 0.463 - 3TET H44 119 4.381 4.333 0.620 - 3TET H45 120 4.391 4.329 0.259 - 3TET H46 121 4.378 4.258 0.025 - 3TET H47 122 4.473 3.791 0.080 - 3TET H48 123 4.423 3.543 0.048 - 3TET H49 124 4.214 3.451 0.122 - 3TET H50 125 4.099 3.845 0.265 - 3TET H51 126 4.009 3.480 0.241 - 3TET H52 127 3.875 3.734 0.205 - 3TET H53 128 3.890 3.566 0.432 - 3TET H54 129 3.969 3.722 0.415 - 3TET H55 130 4.064 3.567 0.455 - 3TET H56 131 4.521 4.076 -0.129 - 3TET H57 132 4.510 4.019 -0.344 - 4TET C67 133 3.833 3.582 0.067 - 4TET O7 134 3.860 3.470 0.030 - 4TET C68 135 3.731 3.655 -0.007 - 4TET C69 136 3.597 3.610 -0.026 - 4TET C70 137 3.505 3.687 -0.093 - 4TET C71 138 3.536 3.814 -0.149 - 4TET C72 139 3.447 3.897 -0.224 - 4TET C73 140 3.414 4.032 -0.203 - 4TET C74 141 3.320 4.093 -0.286 - 4TET C75 142 3.263 4.022 -0.394 - 4TET O8 143 3.175 4.081 -0.483 - 4TET C76 144 3.080 4.181 -0.429 - 4TET C77 145 3.289 3.886 -0.405 - 4TET C78 146 3.381 3.823 -0.327 - 4TET C79 147 3.473 4.110 -0.086 - 4TET C80 148 3.525 4.236 -0.110 - 4TET C81 149 3.571 4.314 -0.000 - 4TET C82 150 3.574 4.261 0.126 - 4TET C83 151 3.516 4.132 0.150 - 4TET C84 152 3.469 4.058 0.041 - 4TET C85 153 3.515 4.067 0.291 - 4TET N4 154 3.609 3.956 0.291 - 4TET C86 155 3.376 4.013 0.339 - 4TET C87 156 3.661 3.864 -0.114 - 4TET C88 157 3.756 3.786 -0.039 - 4TET H58 158 3.567 3.514 0.014 - 4TET H59 159 3.406 3.645 -0.111 - 4TET H60 160 3.291 4.197 -0.281 - 4TET H61 161 3.131 4.267 -0.386 - 4TET H62 162 3.014 4.138 -0.353 - 4TET H63 163 3.018 4.217 -0.512 - 4TET H64 164 3.245 3.829 -0.486 - 4TET H65 165 3.397 3.717 -0.337 - 4TET H66 166 3.524 4.278 -0.210 - 4TET H67 167 3.616 4.412 -0.015 - 4TET H68 168 3.616 4.322 0.204 - 4TET H69 169 3.422 3.964 0.062 - 4TET H70 170 3.542 4.147 0.362 - 4TET H71 171 3.582 3.861 0.316 - 4TET H72 172 3.355 3.923 0.280 - 4TET H73 173 3.301 4.090 0.315 - 4TET H74 174 3.374 3.987 0.444 - 4TET H75 175 3.697 3.958 -0.152 - 4TET H76 176 3.853 3.827 -0.009 - 5CAP C89 177 3.594 3.094 0.730 - 5CAP O9 178 3.709 3.059 0.652 - 5CAP H77 179 3.615 3.181 0.794 - 5CAP H78 180 3.550 3.013 0.789 - 5CAP H79 181 3.523 3.137 0.658 - 6CAP C90 182 3.911 4.311 0.321 - 6CAP C91 183 3.914 4.154 0.314 - 6CAP C92 184 4.014 4.111 0.427 - 6CAP C93 185 3.975 4.124 0.172 - 6CAP O10 186 3.786 4.104 0.323 - 6CAP C94 187 3.744 3.977 0.301 - 6CAP O11 188 3.820 3.883 0.300 - 6CAP H80 189 3.873 4.340 0.420 - 6CAP H81 190 3.844 4.350 0.244 - 6CAP H82 191 4.011 4.353 0.308 - 6CAP H83 192 4.109 4.163 0.415 - 6CAP H84 193 4.029 4.003 0.424 - 6CAP H85 194 3.962 4.135 0.521 - 6CAP H86 195 4.013 4.022 0.172 - 6CAP H87 196 3.900 4.134 0.093 - 6CAP H88 197 4.050 4.202 0.153 - 4.34605 4.34605 4.34605 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204000.0 - 197 - 1TET C1 1 3.746 2.874 0.677 - 1TET O1 2 3.637 2.821 0.694 - 1TET C2 3 3.830 2.818 0.568 - 1TET C3 4 3.795 2.711 0.480 - 1TET C4 5 3.883 2.662 0.380 - 1TET C5 6 4.008 2.721 0.354 - 1TET C6 7 4.100 2.663 0.250 - 1TET C7 8 4.165 2.743 0.152 - 1TET C8 9 4.249 2.680 0.054 - 1TET C9 10 4.283 2.543 0.059 - 1TET O2 11 4.376 2.493 -0.028 - 1TET C10 12 4.509 2.488 0.024 - 1TET C11 13 4.222 2.468 0.163 - 1TET C12 14 4.126 2.525 0.250 - 1TET C13 15 4.140 2.886 0.132 - 1TET C14 16 4.252 2.976 0.132 - 1TET C15 17 4.228 3.116 0.123 - 1TET C16 18 4.095 3.157 0.108 - 1TET C17 19 3.986 3.066 0.113 - 1TET C18 20 4.009 2.933 0.122 - 1TET C19 21 3.841 3.109 0.102 - 1TET N1 22 3.813 3.200 -0.011 - 1TET C20 23 3.808 3.195 0.220 - 1TET C21 24 4.040 2.836 0.425 - 1TET C22 25 3.951 2.879 0.535 - 1TET H1 26 3.697 2.666 0.492 - 1TET H2 27 3.850 2.569 0.335 - 1TET H3 28 4.299 2.739 -0.023 - 1TET H4 29 4.579 2.464 -0.056 - 1TET H5 30 4.515 2.407 0.099 - 1TET H6 31 4.541 2.582 0.069 - 1TET H7 32 4.254 2.365 0.171 - 1TET H8 33 4.063 2.461 0.312 - 1TET H9 34 4.352 2.935 0.135 - 1TET H10 35 4.310 3.187 0.122 - 1TET H11 36 4.084 3.263 0.086 - 1TET H12 37 3.926 2.863 0.117 - 1TET H13 38 3.773 3.024 0.095 - 1TET H14 39 3.823 3.300 -0.002 - 1TET H15 40 3.799 3.138 0.312 - 1TET H16 41 3.711 3.247 0.210 - 1TET H17 42 3.882 3.275 0.234 - 1TET H18 43 4.137 2.879 0.397 - 1TET H19 44 3.989 2.964 0.590 - 2TET C23 45 3.749 3.157 -0.127 - 2TET O3 46 3.737 3.035 -0.161 - 2TET C24 47 3.713 3.256 -0.229 - 2TET C25 48 3.771 3.380 -0.238 - 2TET C26 49 3.751 3.466 -0.349 - 2TET C27 50 3.653 3.421 -0.447 - 2TET C28 51 3.620 3.515 -0.559 - 2TET C29 52 3.722 3.573 -0.642 - 2TET C30 53 3.684 3.670 -0.737 - 2TET C31 54 3.553 3.721 -0.750 - 2TET O4 55 3.532 3.823 -0.835 - 2TET C32 56 3.400 3.851 -0.883 - 2TET C33 57 3.457 3.666 -0.665 - 2TET C34 58 3.493 3.564 -0.574 - 2TET C35 59 3.868 3.529 -0.636 - 2TET C36 60 3.907 3.393 -0.621 - 2TET C37 61 4.043 3.355 -0.628 - 2TET C38 62 4.146 3.456 -0.638 - 2TET C39 63 4.107 3.591 -0.643 - 2TET C40 64 3.973 3.625 -0.635 - 2TET C41 65 4.209 3.698 -0.660 - 2TET N2 66 4.209 3.779 -0.544 - 2TET C42 67 4.185 3.781 -0.786 - 2TET C43 68 3.583 3.305 -0.428 - 2TET C44 69 3.614 3.223 -0.322 - 2TET H20 70 3.858 3.391 -0.175 - 2TET H21 71 3.795 3.564 -0.363 - 2TET H22 72 3.753 3.704 -0.812 - 2TET H23 73 3.351 3.766 -0.932 - 2TET H24 74 3.406 3.935 -0.954 - 2TET H25 75 3.336 3.890 -0.802 - 2TET H26 76 3.353 3.693 -0.680 - 2TET H27 77 3.416 3.517 -0.513 - 2TET H28 78 3.837 3.311 -0.629 - 2TET H29 79 4.075 3.252 -0.625 - 2TET H30 80 4.249 3.422 -0.640 - 2TET H31 81 3.943 3.730 -0.635 - 2TET H32 82 4.307 3.652 -0.677 - 2TET H33 83 4.142 3.754 -0.472 - 2TET H34 84 4.088 3.832 -0.785 - 2TET H35 85 4.202 3.721 -0.877 - 2TET H36 86 4.259 3.861 -0.801 - 2TET H37 87 3.507 3.282 -0.502 - 2TET H38 88 3.559 3.130 -0.319 - 3TET C45 89 4.321 3.854 -0.497 - 3TET O5 90 4.414 3.878 -0.573 - 3TET C46 91 4.322 3.919 -0.362 - 3TET C47 92 4.205 3.920 -0.276 - 3TET C48 93 4.216 3.961 -0.139 - 3TET C49 94 4.332 4.033 -0.094 - 3TET C50 95 4.333 4.096 0.034 - 3TET C51 96 4.315 4.025 0.156 - 3TET C52 97 4.293 4.099 0.268 - 3TET C53 98 4.286 4.244 0.277 - 3TET O6 99 4.259 4.301 0.402 - 3TET C54 100 4.253 4.448 0.409 - 3TET C55 101 4.311 4.309 0.156 - 3TET C56 102 4.336 4.236 0.036 - 3TET C57 103 4.307 3.871 0.163 - 3TET C58 104 4.402 3.783 0.117 - 3TET C59 105 4.396 3.647 0.116 - 3TET C60 106 4.285 3.589 0.177 - 3TET C61 107 4.186 3.671 0.236 - 3TET C62 108 4.203 3.806 0.231 - 3TET C63 109 4.055 3.607 0.285 - 3TET N3 110 3.949 3.670 0.211 - 3TET C64 111 4.043 3.636 0.444 - 3TET C65 112 4.439 4.050 -0.187 - 3TET C66 113 4.430 3.994 -0.313 - 3TET H39 114 4.111 3.875 -0.307 - 3TET H40 115 4.133 3.940 -0.074 - 3TET H41 116 4.274 4.049 0.363 - 3TET H42 117 4.167 4.481 0.350 - 3TET H43 118 4.338 4.493 0.359 - 3TET H44 119 4.248 4.488 0.510 - 3TET H45 120 4.317 4.418 0.157 - 3TET H46 121 4.356 4.289 -0.057 - 3TET H47 122 4.496 3.814 0.073 - 3TET H48 123 4.466 3.587 0.058 - 3TET H49 124 4.266 3.482 0.171 - 3TET H50 125 4.121 3.863 0.275 - 3TET H51 126 4.058 3.499 0.272 - 3TET H52 127 3.897 3.753 0.243 - 3TET H53 128 3.961 3.585 0.496 - 3TET H54 129 4.028 3.742 0.462 - 3TET H55 130 4.135 3.597 0.488 - 3TET H56 131 4.528 4.107 -0.165 - 3TET H57 132 4.508 4.014 -0.387 - 4TET C67 133 3.882 3.611 0.100 - 4TET O7 134 3.899 3.496 0.080 - 4TET C68 135 3.785 3.692 0.023 - 4TET C69 136 3.674 3.630 -0.043 - 4TET C70 137 3.587 3.705 -0.118 - 4TET C71 138 3.601 3.841 -0.130 - 4TET C72 139 3.502 3.913 -0.222 - 4TET C73 140 3.443 4.041 -0.197 - 4TET C74 141 3.376 4.106 -0.304 - 4TET C75 142 3.350 4.041 -0.422 - 4TET O8 143 3.290 4.096 -0.529 - 4TET C76 144 3.217 4.224 -0.510 - 4TET C77 145 3.391 3.909 -0.445 - 4TET C78 146 3.473 3.849 -0.344 - 4TET C79 147 3.470 4.121 -0.078 - 4TET C80 148 3.536 4.246 -0.099 - 4TET C81 149 3.575 4.321 0.015 - 4TET C82 150 3.547 4.264 0.145 - 4TET C83 151 3.482 4.138 0.159 - 4TET C84 152 3.450 4.068 0.044 - 4TET C85 153 3.466 4.081 0.300 - 4TET N4 154 3.563 3.974 0.333 - 4TET C86 155 3.325 4.029 0.323 - 4TET C87 156 3.706 3.908 -0.064 - 4TET C88 157 3.801 3.831 0.008 - 4TET H58 158 3.660 3.522 -0.040 - 4TET H59 159 3.505 3.651 -0.162 - 4TET H60 160 3.356 4.211 -0.292 - 4TET H61 161 3.145 4.230 -0.592 - 4TET H62 162 3.292 4.303 -0.508 - 4TET H63 163 3.160 4.233 -0.417 - 4TET H64 164 3.360 3.871 -0.542 - 4TET H65 165 3.510 3.750 -0.368 - 4TET H66 166 3.559 4.286 -0.198 - 4TET H67 167 3.622 4.418 0.008 - 4TET H68 168 3.581 4.318 0.233 - 4TET H69 169 3.407 3.969 0.051 - 4TET H70 170 3.479 4.167 0.366 - 4TET H71 171 3.547 3.883 0.292 - 4TET H72 172 3.293 4.036 0.427 - 4TET H73 173 3.314 3.925 0.292 - 4TET H74 174 3.251 4.083 0.263 - 4TET H75 175 3.718 4.015 -0.083 - 4TET H76 176 3.894 3.875 0.043 - 5CAP C89 177 3.717 3.026 0.857 - 5CAP O9 178 3.804 2.970 0.756 - 5CAP H77 179 3.648 3.101 0.816 - 5CAP H78 180 3.769 3.080 0.937 - 5CAP H79 181 3.658 2.948 0.906 - 6CAP C90 182 3.885 4.315 0.402 - 6CAP C91 183 3.878 4.162 0.369 - 6CAP C92 184 3.958 4.083 0.478 - 6CAP C93 185 3.928 4.131 0.227 - 6CAP O10 186 3.742 4.126 0.381 - 6CAP C94 187 3.696 4.006 0.337 - 6CAP O11 188 3.764 3.903 0.318 - 6CAP H80 189 3.810 4.366 0.340 - 6CAP H81 190 3.981 4.363 0.385 - 6CAP H82 191 3.864 4.333 0.508 - 6CAP H83 192 3.912 4.094 0.576 - 6CAP H84 193 4.057 4.132 0.478 - 6CAP H85 194 3.979 3.984 0.439 - 6CAP H86 195 3.950 4.024 0.216 - 6CAP H87 196 3.843 4.161 0.165 - 6CAP H88 197 4.020 4.184 0.199 - 4.35182 4.35182 4.35182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214000.0 - 197 - 1TET C1 1 3.776 2.891 0.630 - 1TET O1 2 3.763 2.926 0.745 - 1TET C2 3 3.905 2.924 0.566 - 1TET C3 4 3.940 2.855 0.444 - 1TET C4 5 4.049 2.894 0.367 - 1TET C5 6 4.127 3.005 0.404 - 1TET C6 7 4.227 3.062 0.311 - 1TET C7 8 4.208 3.067 0.171 - 1TET C8 9 4.318 3.111 0.093 - 1TET C9 10 4.438 3.164 0.146 - 1TET O2 11 4.542 3.222 0.072 - 1TET C10 12 4.528 3.224 -0.065 - 1TET C11 13 4.451 3.167 0.287 - 1TET C12 14 4.346 3.111 0.365 - 1TET C13 15 4.088 3.019 0.105 - 1TET C14 16 4.094 2.907 0.023 - 1TET C15 17 3.976 2.841 -0.016 - 1TET C16 18 3.853 2.891 0.021 - 1TET C17 19 3.838 3.013 0.094 - 1TET C18 20 3.961 3.078 0.130 - 1TET C19 21 3.705 3.069 0.131 - 1TET N1 22 3.680 3.170 0.029 - 1TET C20 23 3.709 3.131 0.271 - 1TET C21 24 4.097 3.067 0.528 - 1TET C22 25 3.990 3.021 0.608 - 1TET H1 26 3.879 2.772 0.409 - 1TET H2 27 4.064 2.842 0.273 - 1TET H3 28 4.307 3.107 -0.015 - 1TET H4 29 4.517 3.124 -0.108 - 1TET H5 30 4.622 3.264 -0.107 - 1TET H6 31 4.442 3.279 -0.105 - 1TET H7 32 4.548 3.199 0.326 - 1TET H8 33 4.371 3.098 0.469 - 1TET H9 34 4.193 2.864 0.010 - 1TET H10 35 3.982 2.744 -0.064 - 1TET H11 36 3.764 2.834 0.000 - 1TET H12 37 3.963 3.169 0.188 - 1TET H13 38 3.628 2.991 0.136 - 1TET H14 39 3.725 3.261 0.039 - 1TET H15 40 3.774 3.078 0.342 - 1TET H16 41 3.610 3.137 0.315 - 1TET H17 42 3.747 3.234 0.271 - 1TET H18 43 4.156 3.153 0.557 - 1TET H19 44 3.966 3.087 0.692 - 2TET C23 45 3.616 3.146 -0.089 - 2TET O3 46 3.562 3.031 -0.105 - 2TET C24 47 3.605 3.241 -0.198 - 2TET C25 48 3.693 3.355 -0.201 - 2TET C26 49 3.683 3.446 -0.307 - 2TET C27 50 3.588 3.428 -0.408 - 2TET C28 51 3.570 3.535 -0.512 - 2TET C29 52 3.668 3.560 -0.610 - 2TET C30 53 3.635 3.651 -0.716 - 2TET C31 54 3.504 3.710 -0.727 - 2TET O4 55 3.466 3.793 -0.831 - 2TET C32 56 3.527 3.769 -0.959 - 2TET C33 57 3.410 3.685 -0.626 - 2TET C34 58 3.443 3.594 -0.523 - 2TET C35 59 3.799 3.500 -0.616 - 2TET C36 60 3.820 3.361 -0.595 - 2TET C37 61 3.947 3.307 -0.597 - 2TET C38 62 4.052 3.395 -0.615 - 2TET C39 63 4.038 3.535 -0.642 - 2TET C40 64 3.910 3.583 -0.640 - 2TET C41 65 4.164 3.628 -0.662 - 2TET N2 66 4.169 3.726 -0.552 - 2TET C42 67 4.168 3.690 -0.804 - 2TET C43 68 3.500 3.318 -0.409 - 2TET C44 69 3.509 3.226 -0.305 - 2TET H20 70 3.763 3.372 -0.119 - 2TET H21 71 3.746 3.534 -0.307 - 2TET H22 72 3.713 3.676 -0.788 - 2TET H23 73 3.478 3.832 -1.033 - 2TET H24 74 3.525 3.662 -0.986 - 2TET H25 75 3.629 3.804 -0.942 - 2TET H26 76 3.311 3.729 -0.628 - 2TET H27 77 3.366 3.567 -0.450 - 2TET H28 78 3.738 3.291 -0.579 - 2TET H29 79 3.961 3.201 -0.581 - 2TET H30 80 4.154 3.355 -0.620 - 2TET H31 81 3.907 3.691 -0.652 - 2TET H32 82 4.250 3.561 -0.662 - 2TET H33 83 4.083 3.737 -0.496 - 2TET H34 84 4.271 3.724 -0.815 - 2TET H35 85 4.094 3.770 -0.814 - 2TET H36 86 4.152 3.609 -0.877 - 2TET H37 87 3.423 3.313 -0.483 - 2TET H38 88 3.441 3.141 -0.302 - 3TET C45 89 4.285 3.781 -0.501 - 3TET O5 90 4.393 3.762 -0.558 - 3TET C46 91 4.288 3.848 -0.371 - 3TET C47 92 4.183 3.816 -0.281 - 3TET C48 93 4.194 3.855 -0.143 - 3TET C49 94 4.305 3.937 -0.103 - 3TET C50 95 4.318 3.982 0.032 - 3TET C51 96 4.300 3.912 0.154 - 3TET C52 97 4.308 3.966 0.281 - 3TET C53 98 4.333 4.102 0.295 - 3TET O6 99 4.334 4.166 0.416 - 3TET C54 100 4.404 4.109 0.531 - 3TET C55 101 4.362 4.179 0.183 - 3TET C56 102 4.360 4.120 0.053 - 3TET C57 103 4.261 3.766 0.145 - 3TET C58 104 4.346 3.678 0.077 - 3TET C59 105 4.316 3.542 0.075 - 3TET C60 106 4.203 3.494 0.146 - 3TET C61 107 4.119 3.583 0.215 - 3TET C62 108 4.146 3.718 0.210 - 3TET C63 109 3.999 3.530 0.285 - 3TET N3 110 3.881 3.603 0.253 - 3TET C64 111 4.018 3.538 0.439 - 3TET C65 112 4.408 3.968 -0.193 - 3TET C66 113 4.400 3.926 -0.329 - 3TET H39 114 4.098 3.754 -0.311 - 3TET H40 115 4.117 3.816 -0.077 - 3TET H41 116 4.279 3.905 0.366 - 3TET H42 117 4.339 4.046 0.592 - 3TET H43 118 4.430 4.193 0.596 - 3TET H44 119 4.502 4.060 0.521 - 3TET H45 120 4.377 4.285 0.202 - 3TET H46 121 4.378 4.188 -0.029 - 3TET H47 122 4.422 3.716 0.011 - 3TET H48 123 4.375 3.476 0.013 - 3TET H49 124 4.201 3.386 0.142 - 3TET H50 125 4.084 3.790 0.262 - 3TET H51 126 3.985 3.422 0.265 - 3TET H52 127 3.883 3.704 0.266 - 3TET H53 128 3.919 3.528 0.485 - 3TET H54 129 4.043 3.642 0.466 - 3TET H55 130 4.102 3.473 0.465 - 3TET H56 131 4.497 4.024 -0.169 - 3TET H57 132 4.478 3.957 -0.397 - 4TET C67 133 3.812 3.566 0.143 - 4TET O7 134 3.786 3.445 0.129 - 4TET C68 135 3.753 3.662 0.046 - 4TET C69 136 3.816 3.788 0.022 - 4TET C70 137 3.759 3.878 -0.062 - 4TET C71 138 3.651 3.842 -0.148 - 4TET C72 139 3.595 3.937 -0.242 - 4TET C73 140 3.548 4.071 -0.212 - 4TET C74 141 3.486 4.150 -0.313 - 4TET C75 142 3.470 4.096 -0.442 - 4TET O8 143 3.405 4.167 -0.538 - 4TET C76 144 3.311 4.099 -0.619 - 4TET C77 145 3.517 3.968 -0.468 - 4TET C78 146 3.590 3.889 -0.375 - 4TET C79 147 3.565 4.136 -0.079 - 4TET C80 148 3.611 4.266 -0.065 - 4TET C81 149 3.614 4.327 0.062 - 4TET C82 150 3.586 4.259 0.177 - 4TET C83 151 3.534 4.128 0.165 - 4TET C84 152 3.526 4.068 0.037 - 4TET C85 153 3.519 4.052 0.297 - 4TET N4 154 3.617 3.941 0.304 - 4TET C86 155 3.375 4.000 0.298 - 4TET C87 156 3.588 3.716 -0.127 - 4TET C88 157 3.635 3.637 -0.031 - 4TET H58 158 3.904 3.819 0.075 - 4TET H59 159 3.802 3.978 -0.064 - 4TET H60 160 3.446 4.246 -0.284 - 4TET H61 161 3.236 4.164 -0.664 - 4TET H62 162 3.257 4.026 -0.557 - 4TET H63 163 3.362 4.035 -0.692 - 4TET H64 164 3.509 3.925 -0.567 - 4TET H65 165 3.642 3.799 -0.405 - 4TET H66 166 3.635 4.331 -0.149 - 4TET H67 167 3.640 4.432 0.060 - 4TET H68 168 3.598 4.310 0.272 - 4TET H69 169 3.494 3.964 0.038 - 4TET H70 170 3.527 4.110 0.390 - 4TET H71 171 3.589 3.848 0.272 - 4TET H72 172 3.364 3.919 0.371 - 4TET H73 173 3.339 3.960 0.203 - 4TET H74 174 3.301 4.074 0.330 - 4TET H75 175 3.496 3.687 -0.177 - 4TET H76 176 3.579 3.545 -0.015 - 5CAP C89 177 3.551 2.807 0.615 - 5CAP O9 178 3.683 2.809 0.566 - 5CAP H77 179 3.486 2.777 0.533 - 5CAP H78 180 3.522 2.910 0.639 - 5CAP H79 181 3.535 2.734 0.694 - 6CAP C90 182 3.914 4.274 0.433 - 6CAP C91 183 3.917 4.127 0.390 - 6CAP C92 184 3.998 4.044 0.490 - 6CAP C93 185 3.984 4.118 0.257 - 6CAP O10 186 3.781 4.086 0.382 - 6CAP C94 187 3.748 3.964 0.334 - 6CAP O11 188 3.815 3.862 0.334 - 6CAP H80 189 3.834 4.323 0.376 - 6CAP H81 190 4.004 4.331 0.413 - 6CAP H82 191 3.887 4.284 0.539 - 6CAP H83 192 4.098 4.086 0.509 - 6CAP H84 193 4.013 3.943 0.453 - 6CAP H85 194 3.958 4.050 0.591 - 6CAP H86 195 3.923 4.169 0.182 - 6CAP H87 196 4.082 4.167 0.258 - 6CAP H88 197 3.993 4.014 0.223 - 4.34981 4.34981 4.34981 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220000.0 - 197 - 1TET C1 1 4.040 3.006 0.841 - 1TET O1 2 3.932 3.059 0.873 - 1TET C2 3 4.079 3.019 0.696 - 1TET C3 4 4.179 2.944 0.639 - 1TET C4 5 4.218 2.960 0.506 - 1TET C5 6 4.155 3.060 0.425 - 1TET C6 7 4.198 3.075 0.286 - 1TET C7 8 4.111 3.071 0.179 - 1TET C8 9 4.156 3.093 0.046 - 1TET C9 10 4.289 3.120 0.020 - 1TET O2 11 4.329 3.151 -0.112 - 1TET C10 12 4.463 3.112 -0.152 - 1TET C11 13 4.374 3.136 0.130 - 1TET C12 14 4.329 3.113 0.260 - 1TET C13 15 3.968 3.025 0.187 - 1TET C14 16 3.929 2.906 0.256 - 1TET C15 17 3.795 2.864 0.266 - 1TET C16 18 3.699 2.941 0.204 - 1TET C17 19 3.732 3.059 0.135 - 1TET C18 20 3.862 3.106 0.130 - 1TET C19 21 3.621 3.136 0.074 - 1TET N1 22 3.656 3.192 -0.053 - 1TET C20 23 3.566 3.243 0.173 - 1TET C21 24 4.050 3.129 0.482 - 1TET C22 25 4.012 3.115 0.616 - 1TET H1 26 4.229 2.866 0.695 - 1TET H2 27 4.297 2.897 0.467 - 1TET H3 28 4.090 3.081 -0.040 - 1TET H4 29 4.481 3.017 -0.101 - 1TET H5 30 4.535 3.184 -0.110 - 1TET H6 31 4.474 3.109 -0.260 - 1TET H7 32 4.477 3.160 0.110 - 1TET H8 33 4.397 3.120 0.345 - 1TET H9 34 4.009 2.855 0.308 - 1TET H10 35 3.768 2.773 0.319 - 1TET H11 36 3.593 2.916 0.204 - 1TET H12 37 3.888 3.198 0.078 - 1TET H13 38 3.536 3.070 0.056 - 1TET H14 39 3.710 3.279 -0.050 - 1TET H15 40 3.656 3.292 0.212 - 1TET H16 41 3.526 3.196 0.263 - 1TET H17 42 3.497 3.318 0.133 - 1TET H18 43 4.018 3.203 0.410 - 1TET H19 44 3.928 3.172 0.655 - 2TET C23 45 3.603 3.145 -0.174 - 2TET O3 46 3.542 3.037 -0.181 - 2TET C24 47 3.604 3.230 -0.297 - 2TET C25 48 3.684 3.345 -0.301 - 2TET C26 49 3.685 3.433 -0.413 - 2TET C27 50 3.609 3.401 -0.523 - 2TET C28 51 3.582 3.496 -0.636 - 2TET C29 52 3.684 3.569 -0.702 - 2TET C30 53 3.647 3.669 -0.797 - 2TET C31 54 3.517 3.694 -0.836 - 2TET O4 55 3.488 3.789 -0.922 - 2TET C32 56 3.560 3.777 -1.048 - 2TET C33 57 3.421 3.631 -0.765 - 2TET C34 58 3.450 3.529 -0.672 - 2TET C35 59 3.830 3.550 -0.683 - 2TET C36 60 3.883 3.419 -0.670 - 2TET C37 61 4.013 3.397 -0.645 - 2TET C38 62 4.104 3.504 -0.655 - 2TET C39 63 4.061 3.637 -0.671 - 2TET C40 64 3.920 3.659 -0.672 - 2TET C41 65 4.160 3.754 -0.679 - 2TET N2 66 4.173 3.795 -0.541 - 2TET C42 67 4.110 3.881 -0.748 - 2TET C43 68 3.535 3.282 -0.528 - 2TET C44 69 3.535 3.197 -0.418 - 2TET H20 70 3.747 3.374 -0.218 - 2TET H21 71 3.744 3.523 -0.400 - 2TET H22 72 3.717 3.722 -0.860 - 2TET H23 73 3.566 3.672 -1.079 - 2TET H24 74 3.662 3.814 -1.045 - 2TET H25 75 3.494 3.830 -1.117 - 2TET H26 76 3.319 3.661 -0.787 - 2TET H27 77 3.373 3.466 -0.630 - 2TET H28 78 3.819 3.333 -0.682 - 2TET H29 79 4.051 3.295 -0.638 - 2TET H30 80 4.213 3.492 -0.658 - 2TET H31 81 3.881 3.760 -0.669 - 2TET H32 82 4.252 3.718 -0.725 - 2TET H33 83 4.088 3.806 -0.487 - 2TET H34 84 4.199 3.921 -0.797 - 2TET H35 85 4.067 3.954 -0.681 - 2TET H36 86 4.030 3.854 -0.818 - 2TET H37 87 3.465 3.263 -0.609 - 2TET H38 88 3.471 3.110 -0.421 - 3TET C45 89 4.292 3.814 -0.475 - 3TET O5 90 4.394 3.820 -0.539 - 3TET C46 91 4.294 3.850 -0.333 - 3TET C47 92 4.178 3.848 -0.251 - 3TET C48 93 4.191 3.869 -0.109 - 3TET C49 94 4.321 3.889 -0.052 - 3TET C50 95 4.335 3.914 0.091 - 3TET C51 96 4.296 3.834 0.200 - 3TET C52 97 4.311 3.877 0.333 - 3TET C53 98 4.378 3.994 0.370 - 3TET O6 99 4.392 4.025 0.505 - 3TET C54 100 4.456 4.155 0.537 - 3TET C55 101 4.425 4.071 0.266 - 3TET C56 102 4.399 4.036 0.133 - 3TET C57 103 4.247 3.700 0.183 - 3TET C58 104 4.326 3.598 0.135 - 3TET C59 105 4.281 3.470 0.119 - 3TET C60 106 4.154 3.434 0.166 - 3TET C61 107 4.071 3.535 0.224 - 3TET C62 108 4.117 3.668 0.231 - 3TET C63 109 3.933 3.505 0.282 - 3TET N3 110 3.840 3.575 0.195 - 3TET C64 111 3.927 3.546 0.433 - 3TET C65 112 4.426 3.884 -0.138 - 3TET C66 113 4.419 3.873 -0.278 - 3TET H39 114 4.081 3.838 -0.297 - 3TET H40 115 4.110 3.875 -0.038 - 3TET H41 116 4.275 3.818 0.417 - 3TET H42 117 4.387 4.235 0.511 - 3TET H43 118 4.553 4.166 0.486 - 3TET H44 119 4.467 4.162 0.645 - 3TET H45 120 4.470 4.169 0.273 - 3TET H46 121 4.427 4.106 0.056 - 3TET H47 122 4.431 3.617 0.114 - 3TET H48 123 4.345 3.393 0.077 - 3TET H49 124 4.125 3.331 0.151 - 3TET H50 125 4.061 3.754 0.267 - 3TET H51 126 3.908 3.398 0.277 - 3TET H52 127 3.813 3.670 0.219 - 3TET H53 128 3.934 3.655 0.437 - 3TET H54 129 4.015 3.503 0.483 - 3TET H55 130 3.832 3.509 0.470 - 3TET H56 131 4.529 3.899 -0.109 - 3TET H57 132 4.511 3.877 -0.335 - 4TET C67 133 3.800 3.535 0.072 - 4TET O7 134 3.821 3.420 0.028 - 4TET C68 135 3.725 3.631 -0.016 - 4TET C69 136 3.772 3.759 -0.036 - 4TET C70 137 3.719 3.840 -0.135 - 4TET C71 138 3.599 3.803 -0.205 - 4TET C72 139 3.522 3.899 -0.299 - 4TET C73 140 3.503 4.043 -0.271 - 4TET C74 141 3.436 4.115 -0.374 - 4TET C75 142 3.393 4.069 -0.498 - 4TET O8 143 3.348 4.158 -0.587 - 4TET C76 144 3.316 4.105 -0.721 - 4TET C77 145 3.407 3.926 -0.517 - 4TET C78 146 3.467 3.842 -0.419 - 4TET C79 147 3.550 4.110 -0.154 - 4TET C80 148 3.624 4.226 -0.167 - 4TET C81 149 3.678 4.294 -0.059 - 4TET C82 150 3.660 4.250 0.068 - 4TET C83 151 3.590 4.131 0.090 - 4TET C84 152 3.541 4.059 -0.022 - 4TET C85 153 3.557 4.080 0.227 - 4TET N4 154 3.633 3.955 0.256 - 4TET C86 155 3.410 4.059 0.259 - 4TET C87 156 3.552 3.667 -0.187 - 4TET C88 157 3.618 3.584 -0.095 - 4TET H58 158 3.852 3.799 0.026 - 4TET H59 159 3.751 3.944 -0.145 - 4TET H60 160 3.416 4.219 -0.350 - 4TET H61 161 3.409 4.073 -0.770 - 4TET H62 162 3.278 4.180 -0.792 - 4TET H63 163 3.249 4.018 -0.718 - 4TET H64 164 3.377 3.869 -0.604 - 4TET H65 165 3.493 3.740 -0.447 - 4TET H66 166 3.631 4.263 -0.268 - 4TET H67 167 3.739 4.384 -0.066 - 4TET H68 168 3.703 4.292 0.158 - 4TET H69 169 3.485 3.967 -0.006 - 4TET H70 170 3.596 4.154 0.299 - 4TET H71 171 3.625 3.886 0.181 - 4TET H72 172 3.358 3.989 0.192 - 4TET H73 173 3.359 4.155 0.266 - 4TET H74 174 3.402 4.013 0.358 - 4TET H75 175 3.461 3.626 -0.231 - 4TET H76 176 3.590 3.480 -0.089 - 5CAP C89 177 4.092 2.947 1.068 - 5CAP O9 178 4.129 2.951 0.929 - 5CAP H77 179 4.061 2.848 1.105 - 5CAP H78 180 4.010 3.017 1.087 - 5CAP H79 181 4.171 2.984 1.133 - 6CAP C90 182 3.886 4.171 0.580 - 6CAP C91 183 3.888 4.041 0.505 - 6CAP C92 184 3.881 3.930 0.608 - 6CAP C93 185 4.022 4.022 0.423 - 6CAP O10 186 3.769 4.049 0.426 - 6CAP C94 187 3.747 3.950 0.330 - 6CAP O11 188 3.816 3.853 0.310 - 6CAP H80 189 3.965 4.169 0.656 - 6CAP H81 190 3.792 4.187 0.634 - 6CAP H82 191 3.895 4.256 0.512 - 6CAP H83 192 3.853 3.834 0.565 - 6CAP H84 193 3.799 3.948 0.678 - 6CAP H85 194 3.971 3.912 0.669 - 6CAP H86 195 4.042 3.919 0.397 - 6CAP H87 196 4.005 4.078 0.329 - 6CAP H88 197 4.108 4.063 0.477 - 4.33277 4.33277 4.33277 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222000.0 - 197 - 1TET C1 1 3.789 3.047 0.656 - 1TET O1 2 3.769 3.144 0.727 - 1TET C2 3 3.906 3.058 0.561 - 1TET C3 4 3.937 2.948 0.477 - 1TET C4 5 4.038 2.959 0.373 - 1TET C5 6 4.104 3.081 0.356 - 1TET C6 7 4.211 3.099 0.255 - 1TET C7 8 4.195 3.059 0.121 - 1TET C8 9 4.305 3.088 0.032 - 1TET C9 10 4.421 3.158 0.079 - 1TET O2 11 4.505 3.181 -0.025 - 1TET C10 12 4.635 3.231 0.008 - 1TET C11 13 4.440 3.194 0.214 - 1TET C12 14 4.332 3.160 0.300 - 1TET C13 15 4.074 2.990 0.067 - 1TET C14 16 4.087 2.873 -0.016 - 1TET C15 17 3.973 2.809 -0.071 - 1TET C16 18 3.846 2.863 -0.049 - 1TET C17 19 3.836 2.974 0.038 - 1TET C18 20 3.947 3.041 0.076 - 1TET C19 21 3.694 3.032 0.048 - 1TET N1 22 3.674 3.129 -0.053 - 1TET C20 23 3.666 3.090 0.190 - 1TET C21 24 4.076 3.185 0.444 - 1TET C22 25 3.976 3.175 0.543 - 1TET H1 26 3.880 2.855 0.474 - 1TET H2 27 4.058 2.879 0.302 - 1TET H3 28 4.303 3.061 -0.074 - 1TET H4 29 4.624 3.326 0.063 - 1TET H5 30 4.692 3.245 -0.085 - 1TET H6 31 4.688 3.162 0.074 - 1TET H7 32 4.522 3.247 0.263 - 1TET H8 33 4.356 3.180 0.405 - 1TET H9 34 4.187 2.839 -0.041 - 1TET H10 35 3.986 2.724 -0.138 - 1TET H11 36 3.752 2.831 -0.092 - 1TET H12 37 3.942 3.125 0.144 - 1TET H13 38 3.617 2.957 0.031 - 1TET H14 39 3.731 3.211 -0.037 - 1TET H15 40 3.706 3.033 0.274 - 1TET H16 41 3.560 3.114 0.204 - 1TET H17 42 3.721 3.185 0.191 - 1TET H18 43 4.121 3.281 0.423 - 1TET H19 44 3.955 3.257 0.613 - 2TET C23 45 3.604 3.125 -0.167 - 2TET O3 46 3.551 3.021 -0.197 - 2TET C24 47 3.611 3.234 -0.267 - 2TET C25 48 3.681 3.349 -0.247 - 2TET C26 49 3.675 3.450 -0.346 - 2TET C27 50 3.598 3.436 -0.462 - 2TET C28 51 3.595 3.541 -0.565 - 2TET C29 52 3.710 3.573 -0.642 - 2TET C30 53 3.705 3.681 -0.734 - 2TET C31 54 3.587 3.746 -0.755 - 2TET O4 55 3.595 3.844 -0.851 - 2TET C32 56 3.479 3.878 -0.931 - 2TET C33 57 3.478 3.715 -0.684 - 2TET C34 58 3.484 3.614 -0.585 - 2TET C35 59 3.838 3.493 -0.635 - 2TET C36 60 3.837 3.358 -0.654 - 2TET C37 61 3.954 3.288 -0.664 - 2TET C38 62 4.077 3.353 -0.650 - 2TET C39 63 4.084 3.492 -0.630 - 2TET C40 64 3.958 3.561 -0.617 - 2TET C41 65 4.211 3.567 -0.618 - 2TET N2 66 4.219 3.635 -0.488 - 2TET C42 67 4.231 3.674 -0.732 - 2TET C43 68 3.527 3.317 -0.484 - 2TET C44 69 3.537 3.216 -0.386 - 2TET H20 70 3.733 3.368 -0.154 - 2TET H21 71 3.734 3.536 -0.318 - 2TET H22 72 3.790 3.714 -0.793 - 2TET H23 73 3.441 3.789 -0.981 - 2TET H24 74 3.507 3.951 -1.007 - 2TET H25 75 3.405 3.928 -0.868 - 2TET H26 76 3.386 3.773 -0.686 - 2TET H27 77 3.391 3.596 -0.533 - 2TET H28 78 3.743 3.307 -0.673 - 2TET H29 79 3.947 3.182 -0.688 - 2TET H30 80 4.175 3.306 -0.647 - 2TET H31 81 3.962 3.667 -0.595 - 2TET H32 82 4.289 3.492 -0.619 - 2TET H33 83 4.130 3.639 -0.437 - 2TET H34 84 4.176 3.766 -0.710 - 2TET H35 85 4.203 3.634 -0.829 - 2TET H36 86 4.336 3.700 -0.741 - 2TET H37 87 3.464 3.305 -0.572 - 2TET H38 88 3.479 3.124 -0.397 - 3TET C45 89 4.333 3.702 -0.438 - 3TET O5 90 4.437 3.702 -0.506 - 3TET C46 91 4.345 3.774 -0.305 - 3TET C47 92 4.232 3.780 -0.222 - 3TET C48 93 4.245 3.833 -0.098 - 3TET C49 94 4.366 3.887 -0.048 - 3TET C50 95 4.365 3.951 0.085 - 3TET C51 96 4.331 3.885 0.205 - 3TET C52 97 4.329 3.951 0.324 - 3TET C53 98 4.367 4.086 0.333 - 3TET O6 99 4.350 4.153 0.455 - 3TET C54 100 4.421 4.277 0.476 - 3TET C55 101 4.402 4.154 0.219 - 3TET C56 102 4.398 4.083 0.100 - 3TET C57 103 4.296 3.741 0.199 - 3TET C58 104 4.370 3.640 0.139 - 3TET C59 105 4.321 3.517 0.109 - 3TET C60 106 4.197 3.476 0.161 - 3TET C61 107 4.116 3.563 0.225 - 3TET C62 108 4.167 3.694 0.241 - 3TET C63 109 3.986 3.526 0.278 - 3TET N3 110 3.881 3.598 0.201 - 3TET C64 111 3.967 3.566 0.426 - 3TET C65 112 4.479 3.887 -0.136 - 3TET C66 113 4.463 3.831 -0.259 - 3TET H39 114 4.143 3.731 -0.260 - 3TET H40 115 4.161 3.826 -0.029 - 3TET H41 116 4.296 3.903 0.416 - 3TET H42 117 4.529 4.283 0.458 - 3TET H43 118 4.412 4.300 0.583 - 3TET H44 119 4.369 4.360 0.427 - 3TET H45 120 4.434 4.257 0.228 - 3TET H46 121 4.421 4.141 0.010 - 3TET H47 122 4.464 3.664 0.091 - 3TET H48 123 4.387 3.448 0.057 - 3TET H49 124 4.163 3.376 0.138 - 3TET H50 125 4.100 3.766 0.289 - 3TET H51 126 3.973 3.417 0.277 - 3TET H52 127 3.873 3.695 0.225 - 3TET H53 128 4.052 3.521 0.479 - 3TET H54 129 3.866 3.540 0.461 - 3TET H55 130 3.963 3.672 0.450 - 3TET H56 131 4.576 3.926 -0.107 - 3TET H57 132 4.550 3.829 -0.323 - 4TET C67 133 3.795 3.536 0.116 - 4TET O7 134 3.806 3.412 0.093 - 4TET C68 135 3.701 3.626 0.045 - 4TET C69 136 3.750 3.753 0.002 - 4TET C70 137 3.662 3.834 -0.069 - 4TET C71 138 3.534 3.791 -0.115 - 4TET C72 139 3.451 3.874 -0.198 - 4TET C73 140 3.450 4.014 -0.189 - 4TET C74 141 3.379 4.088 -0.279 - 4TET C75 142 3.300 4.027 -0.382 - 4TET O8 143 3.221 4.108 -0.466 - 4TET C76 144 3.292 4.136 -0.586 - 4TET C77 145 3.298 3.889 -0.389 - 4TET C78 146 3.376 3.817 -0.302 - 4TET C79 147 3.500 4.086 -0.078 - 4TET C80 148 3.583 4.195 -0.097 - 4TET C81 149 3.643 4.257 0.008 - 4TET C82 150 3.615 4.218 0.144 - 4TET C83 151 3.528 4.112 0.166 - 4TET C84 152 3.477 4.046 0.059 - 4TET C85 153 3.518 4.058 0.306 - 4TET N4 154 3.612 3.952 0.320 - 4TET C86 155 3.380 4.020 0.349 - 4TET C87 156 3.498 3.658 -0.077 - 4TET C88 157 3.579 3.579 -0.004 - 4TET H58 158 3.846 3.789 0.039 - 4TET H59 159 3.701 3.928 -0.106 - 4TET H60 160 3.362 4.195 -0.272 - 4TET H61 161 3.225 4.172 -0.665 - 4TET H62 162 3.335 4.045 -0.626 - 4TET H63 163 3.372 4.208 -0.572 - 4TET H64 164 3.231 3.840 -0.459 - 4TET H65 165 3.375 3.710 -0.317 - 4TET H66 166 3.597 4.243 -0.194 - 4TET H67 167 3.709 4.341 -0.012 - 4TET H68 168 3.667 4.270 0.223 - 4TET H69 169 3.422 3.955 0.084 - 4TET H70 170 3.545 4.133 0.381 - 4TET H71 171 3.587 3.861 0.281 - 4TET H72 172 3.312 4.104 0.330 - 4TET H73 173 3.374 4.000 0.456 - 4TET H74 174 3.343 3.925 0.307 - 4TET H75 175 3.402 3.626 -0.118 - 4TET H76 176 3.544 3.479 0.017 - 5CAP C89 177 3.612 2.932 0.749 - 5CAP O9 178 3.718 2.933 0.655 - 5CAP H77 179 3.553 3.024 0.739 - 5CAP H78 180 3.648 2.918 0.851 - 5CAP H79 181 3.542 2.853 0.719 - 6CAP C90 182 3.933 4.268 0.430 - 6CAP C91 183 3.935 4.115 0.395 - 6CAP C92 184 4.000 4.031 0.514 - 6CAP C93 185 4.015 4.106 0.262 - 6CAP O10 186 3.789 4.093 0.381 - 6CAP C94 187 3.745 3.975 0.333 - 6CAP O11 188 3.811 3.873 0.322 - 6CAP H80 189 4.035 4.299 0.451 - 6CAP H81 190 3.876 4.284 0.522 - 6CAP H82 191 3.891 4.328 0.346 - 6CAP H83 192 3.945 4.048 0.605 - 6CAP H84 193 4.098 4.074 0.538 - 6CAP H85 194 4.005 3.924 0.490 - 6CAP H86 195 3.968 4.175 0.192 - 6CAP H87 196 4.120 4.136 0.273 - 6CAP H88 197 4.014 4.003 0.226 - 4.33176 4.33176 4.33176 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 228000.0 - 197 - 1TET C1 1 3.805 3.071 0.663 - 1TET O1 2 3.784 3.158 0.744 - 1TET C2 3 3.928 3.083 0.573 - 1TET C3 4 3.961 2.974 0.496 - 1TET C4 5 4.060 2.981 0.398 - 1TET C5 6 4.136 3.098 0.378 - 1TET C6 7 4.238 3.109 0.272 - 1TET C7 8 4.220 3.061 0.138 - 1TET C8 9 4.332 3.075 0.046 - 1TET C9 10 4.453 3.118 0.086 - 1TET O2 11 4.557 3.106 -0.002 - 1TET C10 12 4.691 3.107 0.048 - 1TET C11 13 4.473 3.159 0.219 - 1TET C12 14 4.368 3.152 0.309 - 1TET C13 15 4.096 2.999 0.093 - 1TET C14 16 4.104 2.872 0.031 - 1TET C15 17 3.985 2.802 -0.001 - 1TET C16 18 3.861 2.863 0.027 - 1TET C17 19 3.860 2.995 0.078 - 1TET C18 20 3.979 3.063 0.115 - 1TET C19 21 3.721 3.060 0.093 - 1TET N1 22 3.697 3.147 -0.014 - 1TET C20 23 3.694 3.130 0.225 - 1TET C21 24 4.108 3.209 0.457 - 1TET C22 25 4.007 3.200 0.556 - 1TET H1 26 3.908 2.882 0.517 - 1TET H2 27 4.084 2.892 0.339 - 1TET H3 28 4.328 3.033 -0.054 - 1TET H4 29 4.721 3.203 0.095 - 1TET H5 30 4.749 3.094 -0.044 - 1TET H6 31 4.699 3.023 0.116 - 1TET H7 32 4.568 3.207 0.244 - 1TET H8 33 4.396 3.185 0.409 - 1TET H9 34 4.198 2.822 0.014 - 1TET H10 35 3.991 2.703 -0.047 - 1TET H11 36 3.770 2.810 0.006 - 1TET H12 37 3.976 3.160 0.163 - 1TET H13 38 3.649 2.978 0.096 - 1TET H14 39 3.720 3.245 0.003 - 1TET H15 40 3.591 3.166 0.222 - 1TET H16 41 3.755 3.220 0.239 - 1TET H17 42 3.724 3.058 0.302 - 1TET H18 43 4.164 3.300 0.441 - 1TET H19 44 3.993 3.287 0.620 - 2TET C23 45 3.634 3.121 -0.135 - 2TET O3 46 3.587 3.006 -0.150 - 2TET C24 47 3.610 3.222 -0.245 - 2TET C25 48 3.656 3.357 -0.239 - 2TET C26 49 3.638 3.447 -0.347 - 2TET C27 50 3.584 3.401 -0.465 - 2TET C28 51 3.567 3.500 -0.573 - 2TET C29 52 3.673 3.564 -0.637 - 2TET C30 53 3.640 3.666 -0.729 - 2TET C31 54 3.508 3.704 -0.756 - 2TET O4 55 3.482 3.814 -0.828 - 2TET C32 56 3.568 3.851 -0.933 - 2TET C33 57 3.404 3.639 -0.689 - 2TET C34 58 3.434 3.533 -0.600 - 2TET C35 59 3.812 3.513 -0.625 - 2TET C36 60 3.845 3.376 -0.626 - 2TET C37 61 3.980 3.332 -0.641 - 2TET C38 62 4.087 3.424 -0.644 - 2TET C39 63 4.057 3.561 -0.636 - 2TET C40 64 3.922 3.602 -0.628 - 2TET C41 65 4.171 3.665 -0.633 - 2TET N2 66 4.181 3.723 -0.497 - 2TET C42 67 4.158 3.775 -0.744 - 2TET C43 68 3.530 3.276 -0.472 - 2TET C44 69 3.538 3.188 -0.360 - 2TET H20 70 3.711 3.394 -0.153 - 2TET H21 71 3.674 3.549 -0.342 - 2TET H22 72 3.727 3.712 -0.775 - 2TET H23 73 3.667 3.887 -0.903 - 2TET H24 74 3.531 3.940 -0.985 - 2TET H25 75 3.585 3.765 -0.999 - 2TET H26 76 3.302 3.671 -0.698 - 2TET H27 77 3.352 3.475 -0.561 - 2TET H28 78 3.769 3.299 -0.615 - 2TET H29 79 3.992 3.224 -0.633 - 2TET H30 80 4.188 3.382 -0.650 - 2TET H31 81 3.900 3.709 -0.621 - 2TET H32 82 4.261 3.609 -0.656 - 2TET H33 83 4.107 3.698 -0.431 - 2TET H34 84 4.071 3.841 -0.734 - 2TET H35 85 4.144 3.728 -0.841 - 2TET H36 86 4.251 3.831 -0.750 - 2TET H37 87 3.490 3.252 -0.571 - 2TET H38 88 3.500 3.088 -0.380 - 3TET C45 89 4.300 3.766 -0.445 - 3TET O5 90 4.396 3.784 -0.518 - 3TET C46 91 4.318 3.798 -0.302 - 3TET C47 92 4.211 3.794 -0.209 - 3TET C48 93 4.229 3.821 -0.075 - 3TET C49 94 4.359 3.848 -0.027 - 3TET C50 95 4.386 3.891 0.111 - 3TET C51 96 4.345 3.814 0.221 - 3TET C52 97 4.363 3.870 0.345 - 3TET C53 98 4.424 3.999 0.368 - 3TET O6 99 4.425 4.040 0.498 - 3TET C54 100 4.504 4.161 0.520 - 3TET C55 101 4.471 4.069 0.252 - 3TET C56 102 4.452 4.019 0.126 - 3TET C57 103 4.280 3.686 0.210 - 3TET C58 104 4.363 3.581 0.168 - 3TET C59 105 4.302 3.459 0.150 - 3TET C60 106 4.171 3.434 0.181 - 3TET C61 107 4.087 3.538 0.222 - 3TET C62 108 4.140 3.659 0.229 - 3TET C63 109 3.942 3.514 0.255 - 3TET N3 110 3.857 3.601 0.171 - 3TET C64 111 3.899 3.533 0.396 - 3TET C65 112 4.466 3.847 -0.114 - 3TET C66 113 4.442 3.827 -0.255 - 3TET H39 114 4.113 3.762 -0.244 - 3TET H40 115 4.140 3.826 -0.014 - 3TET H41 116 4.343 3.807 0.431 - 3TET H42 117 4.600 4.154 0.467 - 3TET H43 118 4.521 4.174 0.627 - 3TET H44 119 4.449 4.247 0.481 - 3TET H45 120 4.518 4.168 0.255 - 3TET H46 121 4.496 4.072 0.043 - 3TET H47 122 4.468 3.603 0.148 - 3TET H48 123 4.361 3.377 0.109 - 3TET H49 124 4.126 3.337 0.164 - 3TET H50 125 4.082 3.743 0.265 - 3TET H51 126 3.920 3.409 0.232 - 3TET H52 127 3.858 3.701 0.192 - 3TET H53 128 3.974 3.476 0.451 - 3TET H54 129 3.801 3.487 0.408 - 3TET H55 130 3.907 3.639 0.428 - 3TET H56 131 4.569 3.869 -0.088 - 3TET H57 132 4.529 3.839 -0.316 - 4TET C67 133 3.754 3.550 0.085 - 4TET O7 134 3.722 3.437 0.092 - 4TET C68 135 3.671 3.643 0.009 - 4TET C69 136 3.717 3.772 -0.020 - 4TET C70 137 3.637 3.859 -0.096 - 4TET C71 138 3.513 3.821 -0.143 - 4TET C72 139 3.436 3.910 -0.241 - 4TET C73 140 3.423 4.046 -0.223 - 4TET C74 141 3.359 4.125 -0.313 - 4TET C75 142 3.304 4.072 -0.432 - 4TET O8 143 3.245 4.146 -0.530 - 4TET C76 144 3.287 4.284 -0.551 - 4TET C77 145 3.307 3.928 -0.449 - 4TET C78 146 3.373 3.852 -0.348 - 4TET C79 147 3.475 4.120 -0.107 - 4TET C80 148 3.541 4.253 -0.120 - 4TET C81 149 3.593 4.321 -0.012 - 4TET C82 150 3.583 4.260 0.113 - 4TET C83 151 3.523 4.133 0.134 - 4TET C84 152 3.463 4.070 0.021 - 4TET C85 153 3.524 4.064 0.273 - 4TET N4 154 3.616 3.953 0.266 - 4TET C86 155 3.384 4.028 0.315 - 4TET C87 156 3.465 3.689 -0.108 - 4TET C88 157 3.548 3.597 -0.044 - 4TET H58 158 3.812 3.811 0.013 - 4TET H59 159 3.681 3.955 -0.117 - 4TET H60 160 3.346 4.231 -0.293 - 4TET H61 161 3.283 4.306 -0.658 - 4TET H62 162 3.393 4.297 -0.527 - 4TET H63 163 3.230 4.351 -0.486 - 4TET H64 164 3.264 3.882 -0.538 - 4TET H65 165 3.377 3.745 -0.369 - 4TET H66 166 3.550 4.299 -0.218 - 4TET H67 167 3.642 4.417 -0.022 - 4TET H68 168 3.641 4.309 0.191 - 4TET H69 169 3.424 3.972 0.047 - 4TET H70 170 3.561 4.136 0.347 - 4TET H71 171 3.598 3.878 0.198 - 4TET H72 172 3.340 3.960 0.241 - 4TET H73 173 3.317 4.114 0.322 - 4TET H74 174 3.388 3.976 0.411 - 4TET H75 175 3.366 3.660 -0.141 - 4TET H76 176 3.524 3.492 -0.024 - 5CAP C89 177 3.643 2.922 0.744 - 5CAP O9 178 3.719 2.976 0.635 - 5CAP H77 179 3.709 2.882 0.822 - 5CAP H78 180 3.576 2.839 0.720 - 5CAP H79 181 3.579 2.996 0.794 - 6CAP C90 182 3.944 4.272 0.385 - 6CAP C91 183 3.928 4.120 0.348 - 6CAP C92 184 3.989 4.033 0.460 - 6CAP C93 185 3.994 4.103 0.211 - 6CAP O10 186 3.788 4.092 0.339 - 6CAP C94 187 3.749 3.967 0.293 - 6CAP O11 188 3.808 3.860 0.299 - 6CAP H80 189 3.886 4.338 0.320 - 6CAP H81 190 4.049 4.301 0.394 - 6CAP H82 191 3.895 4.283 0.482 - 6CAP H83 192 3.948 4.056 0.558 - 6CAP H84 193 4.097 4.043 0.460 - 6CAP H85 194 3.976 3.924 0.455 - 6CAP H86 195 4.089 4.158 0.205 - 6CAP H87 196 4.020 3.999 0.189 - 6CAP H88 197 3.923 4.126 0.132 - 4.34292 4.34292 4.34292 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230000.0 - 197 - 1TET C1 1 4.268 2.671 -0.123 - 1TET O1 2 4.323 2.568 -0.089 - 1TET C2 3 4.245 2.773 -0.017 - 1TET C3 4 4.314 2.766 0.104 - 1TET C4 5 4.295 2.863 0.207 - 1TET C5 6 4.206 2.970 0.186 - 1TET C6 7 4.193 3.075 0.290 - 1TET C7 8 4.069 3.107 0.356 - 1TET C8 9 4.068 3.197 0.465 - 1TET C9 10 4.185 3.256 0.512 - 1TET O2 11 4.170 3.341 0.613 - 1TET C10 12 4.261 3.452 0.597 - 1TET C11 13 4.309 3.218 0.454 - 1TET C12 14 4.304 3.128 0.350 - 1TET C13 15 3.950 3.039 0.316 - 1TET C14 16 3.949 2.904 0.310 - 1TET C15 17 3.833 2.834 0.268 - 1TET C16 18 3.722 2.905 0.231 - 1TET C17 19 3.718 3.045 0.231 - 1TET C18 20 3.835 3.110 0.274 - 1TET C19 21 3.596 3.123 0.190 - 1TET N1 22 3.616 3.184 0.059 - 1TET C20 23 3.551 3.221 0.295 - 1TET C21 24 4.141 2.982 0.070 - 1TET C22 25 4.158 2.885 -0.035 - 1TET H1 26 4.378 2.680 0.118 - 1TET H2 27 4.345 2.845 0.302 - 1TET H3 28 3.979 3.220 0.523 - 1TET H4 29 4.236 3.536 0.662 - 1TET H5 30 4.248 3.499 0.499 - 1TET H6 31 4.366 3.427 0.614 - 1TET H7 32 4.402 3.259 0.490 - 1TET H8 33 4.406 3.103 0.321 - 1TET H9 34 4.035 2.847 0.342 - 1TET H10 35 3.832 2.726 0.267 - 1TET H11 36 3.630 2.852 0.202 - 1TET H12 37 3.825 3.217 0.269 - 1TET H13 38 3.515 3.050 0.178 - 1TET H14 39 3.689 3.254 0.051 - 1TET H15 40 3.454 3.255 0.259 - 1TET H16 41 3.613 3.312 0.296 - 1TET H17 42 3.550 3.174 0.393 - 1TET H18 43 4.077 3.068 0.052 - 1TET H19 44 4.105 2.900 -0.129 - 2TET C23 45 3.543 3.163 -0.057 - 2TET O3 46 3.462 3.071 -0.043 - 2TET C24 47 3.551 3.244 -0.176 - 2TET C25 48 3.655 3.341 -0.190 - 2TET C26 49 3.658 3.417 -0.311 - 2TET C27 50 3.570 3.400 -0.412 - 2TET C28 51 3.567 3.496 -0.530 - 2TET C29 52 3.685 3.544 -0.599 - 2TET C30 53 3.666 3.652 -0.693 - 2TET C31 54 3.537 3.693 -0.734 - 2TET O4 55 3.521 3.797 -0.825 - 2TET C32 56 3.395 3.795 -0.903 - 2TET C33 57 3.423 3.634 -0.667 - 2TET C34 58 3.441 3.540 -0.573 - 2TET C35 59 3.821 3.496 -0.573 - 2TET C36 60 3.846 3.359 -0.553 - 2TET C37 61 3.975 3.307 -0.537 - 2TET C38 62 4.085 3.392 -0.534 - 2TET C39 63 4.062 3.537 -0.560 - 2TET C40 64 3.932 3.584 -0.578 - 2TET C41 65 4.185 3.628 -0.580 - 2TET N2 66 4.217 3.697 -0.446 - 2TET C42 67 4.173 3.726 -0.699 - 2TET C43 68 3.462 3.309 -0.389 - 2TET C44 69 3.459 3.225 -0.280 - 2TET H20 70 3.728 3.360 -0.112 - 2TET H21 71 3.724 3.503 -0.319 - 2TET H22 72 3.750 3.710 -0.732 - 2TET H23 73 3.313 3.829 -0.841 - 2TET H24 74 3.375 3.690 -0.924 - 2TET H25 75 3.409 3.855 -0.993 - 2TET H26 76 3.321 3.664 -0.684 - 2TET H27 77 3.350 3.514 -0.517 - 2TET H28 78 3.758 3.296 -0.547 - 2TET H29 79 3.993 3.202 -0.514 - 2TET H30 80 4.185 3.353 -0.525 - 2TET H31 81 3.909 3.689 -0.588 - 2TET H32 82 4.272 3.566 -0.603 - 2TET H33 83 4.141 3.710 -0.381 - 2TET H34 84 4.086 3.793 -0.698 - 2TET H35 85 4.167 3.665 -0.790 - 2TET H36 86 4.263 3.788 -0.695 - 2TET H37 87 3.383 3.303 -0.463 - 2TET H38 88 3.382 3.150 -0.271 - 3TET C45 89 4.335 3.737 -0.394 - 3TET O5 90 4.437 3.722 -0.464 - 3TET C46 91 4.338 3.787 -0.251 - 3TET C47 92 4.227 3.828 -0.179 - 3TET C48 93 4.240 3.882 -0.050 - 3TET C49 94 4.363 3.895 0.007 - 3TET C50 95 4.375 3.946 0.143 - 3TET C51 96 4.314 3.881 0.250 - 3TET C52 97 4.310 3.945 0.380 - 3TET C53 98 4.365 4.076 0.397 - 3TET O6 99 4.384 4.138 0.513 - 3TET C54 100 4.358 4.070 0.632 - 3TET C55 101 4.417 4.138 0.277 - 3TET C56 102 4.432 4.070 0.157 - 3TET C57 103 4.258 3.751 0.242 - 3TET C58 104 4.340 3.642 0.203 - 3TET C59 105 4.284 3.513 0.208 - 3TET C60 106 4.152 3.486 0.235 - 3TET C61 107 4.071 3.595 0.282 - 3TET C62 108 4.128 3.725 0.283 - 3TET C63 109 3.933 3.562 0.324 - 3TET N3 110 3.847 3.636 0.235 - 3TET C64 111 3.927 3.605 0.468 - 3TET C65 112 4.477 3.856 -0.065 - 3TET C66 113 4.460 3.805 -0.194 - 3TET H39 114 4.127 3.819 -0.218 - 3TET H40 115 4.154 3.914 0.010 - 3TET H41 116 4.279 3.891 0.469 - 3TET H42 117 4.439 3.996 0.629 - 3TET H43 118 4.259 4.022 0.630 - 3TET H44 119 4.363 4.135 0.720 - 3TET H45 120 4.454 4.239 0.286 - 3TET H46 121 4.471 4.129 0.075 - 3TET H47 122 4.443 3.666 0.179 - 3TET H48 123 4.341 3.426 0.179 - 3TET H49 124 4.125 3.382 0.224 - 3TET H50 125 4.074 3.811 0.323 - 3TET H51 126 3.914 3.455 0.327 - 3TET H52 127 3.850 3.737 0.242 - 3TET H53 128 3.819 3.604 0.487 - 3TET H54 129 3.973 3.703 0.488 - 3TET H55 130 3.969 3.524 0.528 - 3TET H56 131 4.579 3.870 -0.028 - 3TET H57 132 4.541 3.781 -0.261 - 4TET C67 133 3.768 3.580 0.135 - 4TET O7 134 3.752 3.460 0.131 - 4TET C68 135 3.703 3.667 0.027 - 4TET C69 136 3.588 3.624 -0.040 - 4TET C70 137 3.525 3.705 -0.137 - 4TET C71 138 3.575 3.832 -0.158 - 4TET C72 139 3.495 3.910 -0.250 - 4TET C73 140 3.470 4.047 -0.240 - 4TET C74 141 3.399 4.120 -0.338 - 4TET C75 142 3.346 4.055 -0.447 - 4TET O8 143 3.275 4.143 -0.531 - 4TET C76 144 3.225 4.088 -0.652 - 4TET C77 145 3.365 3.918 -0.459 - 4TET C78 146 3.437 3.846 -0.363 - 4TET C79 147 3.524 4.130 -0.123 - 4TET C80 148 3.584 4.255 -0.145 - 4TET C81 149 3.636 4.338 -0.040 - 4TET C82 150 3.624 4.289 0.091 - 4TET C83 151 3.560 4.169 0.111 - 4TET C84 152 3.518 4.089 0.007 - 4TET C85 153 3.554 4.120 0.255 - 4TET N4 154 3.658 4.022 0.260 - 4TET C86 155 3.414 4.053 0.291 - 4TET C87 156 3.699 3.868 -0.099 - 4TET C88 157 3.762 3.787 -0.004 - 4TET H58 158 3.548 3.526 -0.017 - 4TET H59 159 3.430 3.673 -0.179 - 4TET H60 160 3.369 4.223 -0.326 - 4TET H61 161 3.306 4.070 -0.723 - 4TET H62 162 3.162 4.161 -0.705 - 4TET H63 163 3.160 4.003 -0.631 - 4TET H64 164 3.323 3.860 -0.541 - 4TET H65 165 3.421 3.741 -0.385 - 4TET H66 166 3.588 4.297 -0.245 - 4TET H67 167 3.689 4.432 -0.055 - 4TET H68 168 3.668 4.329 0.182 - 4TET H69 169 3.476 3.991 0.030 - 4TET H70 170 3.566 4.202 0.326 - 4TET H71 171 3.634 3.925 0.244 - 4TET H72 172 3.335 4.120 0.259 - 4TET H73 173 3.412 4.028 0.399 - 4TET H74 174 3.418 3.958 0.237 - 4TET H75 175 3.737 3.967 -0.120 - 4TET H76 176 3.856 3.825 0.035 - 5CAP C89 177 4.265 2.588 -0.346 - 5CAP O9 178 4.226 2.692 -0.251 - 5CAP H77 179 4.373 2.576 -0.344 - 5CAP H78 180 4.231 2.614 -0.447 - 5CAP H79 181 4.215 2.497 -0.311 - 6CAP C90 182 4.034 4.144 0.428 - 6CAP C91 183 3.977 4.197 0.300 - 6CAP C92 184 4.048 4.138 0.176 - 6CAP C93 185 3.985 4.346 0.292 - 6CAP O10 186 3.835 4.166 0.299 - 6CAP C94 187 3.791 4.038 0.288 - 6CAP O11 188 3.858 3.936 0.295 - 6CAP H80 189 3.970 4.171 0.513 - 6CAP H81 190 4.133 4.185 0.455 - 6CAP H82 191 4.048 4.036 0.427 - 6CAP H83 192 4.144 4.189 0.174 - 6CAP H84 193 3.986 4.162 0.089 - 6CAP H85 194 4.061 4.030 0.189 - 6CAP H86 195 3.924 4.388 0.211 - 6CAP H87 196 3.947 4.390 0.384 - 6CAP H88 197 4.091 4.376 0.284 - 4.33100 4.33100 4.33100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238000.0 - 197 - 1TET C1 1 3.753 3.102 0.640 - 1TET O1 2 3.734 3.194 0.719 - 1TET C2 3 3.866 3.099 0.547 - 1TET C3 4 3.894 2.995 0.461 - 1TET C4 5 4.004 2.993 0.381 - 1TET C5 6 4.090 3.106 0.372 - 1TET C6 7 4.201 3.112 0.273 - 1TET C7 8 4.184 3.076 0.137 - 1TET C8 9 4.292 3.080 0.047 - 1TET C9 10 4.409 3.123 0.083 - 1TET O2 11 4.503 3.124 -0.022 - 1TET C10 12 4.634 3.177 0.005 - 1TET C11 13 4.435 3.168 0.215 - 1TET C12 14 4.334 3.154 0.312 - 1TET C13 15 4.056 3.031 0.084 - 1TET C14 16 4.043 2.905 0.035 - 1TET C15 17 3.918 2.858 -0.004 - 1TET C16 18 3.809 2.940 0.010 - 1TET C17 19 3.813 3.071 0.063 - 1TET C18 20 3.947 3.121 0.092 - 1TET C19 21 3.685 3.149 0.087 - 1TET N1 22 3.669 3.245 -0.023 - 1TET C20 23 3.685 3.221 0.221 - 1TET C21 24 4.067 3.210 0.460 - 1TET C22 25 3.956 3.204 0.544 - 1TET H1 26 3.825 2.910 0.450 - 1TET H2 27 4.025 2.907 0.317 - 1TET H3 28 4.272 3.062 -0.058 - 1TET H4 29 4.626 3.277 0.050 - 1TET H5 30 4.687 3.187 -0.090 - 1TET H6 31 4.685 3.110 0.076 - 1TET H7 32 4.532 3.204 0.247 - 1TET H8 33 4.359 3.185 0.413 - 1TET H9 34 4.124 2.832 0.027 - 1TET H10 35 3.910 2.756 -0.039 - 1TET H11 36 3.712 2.905 -0.023 - 1TET H12 37 3.963 3.219 0.134 - 1TET H13 38 3.603 3.077 0.086 - 1TET H14 39 3.748 3.310 -0.029 - 1TET H15 40 3.768 3.292 0.227 - 1TET H16 41 3.686 3.146 0.301 - 1TET H17 42 3.592 3.277 0.233 - 1TET H18 43 4.135 3.295 0.466 - 1TET H19 44 3.934 3.295 0.598 - 2TET C23 45 3.610 3.205 -0.143 - 2TET O3 46 3.537 3.108 -0.149 - 2TET C24 47 3.618 3.281 -0.270 - 2TET C25 48 3.705 3.389 -0.289 - 2TET C26 49 3.706 3.464 -0.407 - 2TET C27 50 3.626 3.428 -0.521 - 2TET C28 51 3.623 3.501 -0.648 - 2TET C29 52 3.740 3.535 -0.719 - 2TET C30 53 3.722 3.608 -0.839 - 2TET C31 54 3.596 3.652 -0.885 - 2TET O4 55 3.591 3.730 -0.997 - 2TET C32 56 3.500 3.838 -1.013 - 2TET C33 57 3.482 3.614 -0.815 - 2TET C34 58 3.497 3.543 -0.699 - 2TET C35 59 3.875 3.492 -0.683 - 2TET C36 60 3.895 3.362 -0.631 - 2TET C37 61 4.025 3.315 -0.607 - 2TET C38 62 4.133 3.403 -0.621 - 2TET C39 63 4.116 3.532 -0.676 - 2TET C40 64 3.983 3.575 -0.706 - 2TET C41 65 4.231 3.619 -0.691 - 2TET N2 66 4.253 3.679 -0.559 - 2TET C42 67 4.212 3.731 -0.795 - 2TET C43 68 3.532 3.326 -0.502 - 2TET C44 69 3.526 3.252 -0.382 - 2TET H20 70 3.774 3.419 -0.210 - 2TET H21 71 3.780 3.543 -0.417 - 2TET H22 72 3.804 3.634 -0.903 - 2TET H23 73 3.396 3.806 -1.015 - 2TET H24 74 3.527 3.879 -1.111 - 2TET H25 75 3.513 3.914 -0.936 - 2TET H26 76 3.385 3.648 -0.851 - 2TET H27 77 3.403 3.522 -0.650 - 2TET H28 78 3.806 3.301 -0.617 - 2TET H29 79 4.043 3.213 -0.575 - 2TET H30 80 4.233 3.365 -0.603 - 2TET H31 81 3.965 3.678 -0.733 - 2TET H32 82 4.317 3.560 -0.726 - 2TET H33 83 4.192 3.638 -0.488 - 2TET H34 84 4.156 3.702 -0.885 - 2TET H35 85 4.310 3.769 -0.824 - 2TET H36 86 4.157 3.814 -0.751 - 2TET H37 87 3.460 3.303 -0.579 - 2TET H38 88 3.452 3.173 -0.373 - 3TET C45 89 4.376 3.726 -0.516 - 3TET O5 90 4.471 3.727 -0.593 - 3TET C46 91 4.395 3.789 -0.382 - 3TET C47 92 4.288 3.793 -0.288 - 3TET C48 93 4.305 3.847 -0.161 - 3TET C49 94 4.427 3.903 -0.122 - 3TET C50 95 4.448 3.951 0.011 - 3TET C51 96 4.393 3.877 0.126 - 3TET C52 97 4.389 3.951 0.251 - 3TET C53 98 4.455 4.077 0.265 - 3TET O6 99 4.459 4.149 0.381 - 3TET C54 100 4.444 4.081 0.505 - 3TET C55 101 4.524 4.131 0.156 - 3TET C56 102 4.517 4.073 0.031 - 3TET C57 103 4.335 3.742 0.124 - 3TET C58 104 4.410 3.637 0.067 - 3TET C59 105 4.355 3.510 0.072 - 3TET C60 106 4.235 3.478 0.133 - 3TET C61 107 4.159 3.583 0.186 - 3TET C62 108 4.209 3.718 0.174 - 3TET C63 109 4.029 3.542 0.261 - 3TET N3 110 3.923 3.615 0.196 - 3TET C64 111 4.023 3.575 0.405 - 3TET C65 112 4.541 3.893 -0.202 - 3TET C66 113 4.524 3.836 -0.335 - 3TET H39 114 4.190 3.755 -0.316 - 3TET H40 115 4.213 3.854 -0.104 - 3TET H41 116 4.343 3.908 0.340 - 3TET H42 117 4.516 3.999 0.510 - 3TET H43 118 4.345 4.034 0.505 - 3TET H44 119 4.448 4.151 0.590 - 3TET H45 120 4.580 4.223 0.154 - 3TET H46 121 4.563 4.127 -0.052 - 3TET H47 122 4.504 3.645 0.013 - 3TET H48 123 4.413 3.426 0.037 - 3TET H49 124 4.209 3.374 0.148 - 3TET H50 125 4.155 3.808 0.201 - 3TET H51 126 4.019 3.434 0.261 - 3TET H52 127 3.908 3.712 0.222 - 3TET H53 128 3.928 3.542 0.449 - 3TET H54 129 4.034 3.683 0.419 - 3TET H55 130 4.107 3.531 0.460 - 3TET H56 131 4.640 3.925 -0.169 - 3TET H57 132 4.605 3.837 -0.408 - 4TET C67 133 3.845 3.565 0.098 - 4TET O7 134 3.856 3.446 0.062 - 4TET C68 135 3.742 3.654 0.037 - 4TET C69 136 3.774 3.787 0.001 - 4TET C70 137 3.679 3.860 -0.071 - 4TET C71 138 3.556 3.802 -0.102 - 4TET C72 139 3.456 3.871 -0.192 - 4TET C73 140 3.420 4.007 -0.190 - 4TET C74 141 3.323 4.056 -0.281 - 4TET C75 142 3.249 3.972 -0.367 - 4TET O8 143 3.155 4.020 -0.454 - 4TET C76 144 3.043 4.082 -0.389 - 4TET C77 145 3.292 3.839 -0.372 - 4TET C78 146 3.387 3.790 -0.287 - 4TET C79 147 3.475 4.105 -0.087 - 4TET C80 148 3.511 4.238 -0.129 - 4TET C81 149 3.559 4.333 -0.032 - 4TET C82 150 3.571 4.290 0.101 - 4TET C83 151 3.530 4.160 0.148 - 4TET C84 152 3.477 4.071 0.048 - 4TET C85 153 3.554 4.118 0.288 - 4TET N4 154 3.650 4.009 0.273 - 4TET C86 155 3.421 4.068 0.353 - 4TET C87 156 3.529 3.671 -0.064 - 4TET C88 157 3.616 3.601 0.011 - 4TET H58 158 3.875 3.829 0.007 - 4TET H59 159 3.715 3.956 -0.108 - 4TET H60 160 3.302 4.162 -0.279 - 4TET H61 161 3.078 4.136 -0.300 - 4TET H62 162 2.973 4.002 -0.366 - 4TET H63 163 2.981 4.146 -0.453 - 4TET H64 164 3.246 3.775 -0.447 - 4TET H65 165 3.421 3.688 -0.305 - 4TET H66 166 3.501 4.266 -0.234 - 4TET H67 167 3.592 4.431 -0.065 - 4TET H68 168 3.625 4.359 0.166 - 4TET H69 169 3.429 3.977 0.073 - 4TET H70 170 3.584 4.207 0.346 - 4TET H71 171 3.642 3.949 0.192 - 4TET H72 172 3.392 3.971 0.311 - 4TET H73 173 3.339 4.139 0.337 - 4TET H74 174 3.435 4.049 0.460 - 4TET H75 175 3.435 3.628 -0.095 - 4TET H76 176 3.582 3.500 0.033 - 5CAP C89 177 3.576 2.977 0.730 - 5CAP O9 178 3.668 2.998 0.626 - 5CAP H77 179 3.629 2.975 0.824 - 5CAP H78 180 3.526 2.879 0.724 - 5CAP H79 181 3.492 3.048 0.731 - 6CAP C90 182 3.837 3.861 0.645 - 6CAP C91 183 3.841 4.000 0.586 - 6CAP C92 184 3.975 4.032 0.522 - 6CAP C93 185 3.827 4.096 0.705 - 6CAP O10 186 3.739 4.031 0.488 - 6CAP C94 187 3.738 3.968 0.369 - 6CAP O11 188 3.807 3.872 0.328 - 6CAP H80 189 3.841 3.785 0.566 - 6CAP H81 190 3.741 3.841 0.694 - 6CAP H82 191 3.918 3.848 0.717 - 6CAP H83 192 4.056 4.028 0.596 - 6CAP H84 193 3.971 4.135 0.485 - 6CAP H85 194 4.002 3.968 0.437 - 6CAP H86 195 3.915 4.087 0.768 - 6CAP H87 196 3.817 4.197 0.666 - 6CAP H88 197 3.741 4.076 0.770 - 4.32160 4.32160 4.32160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242000.0 - 197 - 1TET C1 1 4.249 2.723 -0.218 - 1TET O1 2 4.162 2.707 -0.297 - 1TET C2 3 4.225 2.802 -0.097 - 1TET C3 4 4.112 2.886 -0.080 - 1TET C4 5 4.093 2.969 0.033 - 1TET C5 6 4.191 2.973 0.143 - 1TET C6 7 4.183 3.061 0.264 - 1TET C7 8 4.063 3.093 0.330 - 1TET C8 9 4.069 3.179 0.434 - 1TET C9 10 4.190 3.242 0.472 - 1TET O2 11 4.170 3.329 0.579 - 1TET C10 12 4.275 3.423 0.605 - 1TET C11 13 4.314 3.207 0.408 - 1TET C12 14 4.301 3.117 0.301 - 1TET C13 15 3.940 3.022 0.300 - 1TET C14 16 3.932 2.884 0.302 - 1TET C15 17 3.815 2.821 0.265 - 1TET C16 18 3.704 2.900 0.233 - 1TET C17 19 3.706 3.038 0.228 - 1TET C18 20 3.831 3.098 0.256 - 1TET C19 21 3.584 3.123 0.201 - 1TET N1 22 3.588 3.199 0.080 - 1TET C20 23 3.537 3.215 0.312 - 1TET C21 24 4.292 2.881 0.128 - 1TET C22 25 4.314 2.801 0.016 - 1TET H1 26 4.029 2.899 -0.151 - 1TET H2 27 4.004 3.031 0.042 - 1TET H3 28 3.971 3.200 0.475 - 1TET H4 29 4.290 3.490 0.521 - 1TET H5 30 4.368 3.373 0.634 - 1TET H6 31 4.249 3.489 0.689 - 1TET H7 32 4.410 3.253 0.434 - 1TET H8 33 4.394 3.094 0.251 - 1TET H9 34 4.015 2.818 0.326 - 1TET H10 35 3.809 2.712 0.275 - 1TET H11 36 3.611 2.846 0.213 - 1TET H12 37 3.829 3.206 0.255 - 1TET H13 38 3.504 3.049 0.196 - 1TET H14 39 3.637 3.288 0.078 - 1TET H15 40 3.461 3.282 0.271 - 1TET H16 41 3.620 3.280 0.343 - 1TET H17 42 3.498 3.161 0.398 - 1TET H18 43 4.364 2.875 0.210 - 1TET H19 44 4.403 2.742 0.011 - 2TET C23 45 3.543 3.156 -0.048 - 2TET O3 46 3.486 3.047 -0.046 - 2TET C24 47 3.545 3.230 -0.175 - 2TET C25 48 3.632 3.337 -0.191 - 2TET C26 49 3.621 3.415 -0.304 - 2TET C27 50 3.532 3.392 -0.412 - 2TET C28 51 3.526 3.475 -0.532 - 2TET C29 52 3.633 3.523 -0.606 - 2TET C30 53 3.603 3.608 -0.713 - 2TET C31 54 3.479 3.654 -0.746 - 2TET O4 55 3.447 3.756 -0.837 - 2TET C32 56 3.555 3.801 -0.920 - 2TET C33 57 3.372 3.602 -0.673 - 2TET C34 58 3.398 3.518 -0.565 - 2TET C35 59 3.775 3.469 -0.582 - 2TET C36 60 3.795 3.327 -0.567 - 2TET C37 61 3.925 3.277 -0.547 - 2TET C38 62 4.028 3.375 -0.530 - 2TET C39 63 4.010 3.513 -0.551 - 2TET C40 64 3.882 3.557 -0.582 - 2TET C41 65 4.133 3.601 -0.553 - 2TET N2 66 4.152 3.666 -0.419 - 2TET C42 67 4.127 3.714 -0.663 - 2TET C43 68 3.443 3.281 -0.389 - 2TET C44 69 3.452 3.198 -0.277 - 2TET H20 70 3.708 3.365 -0.117 - 2TET H21 71 3.666 3.514 -0.310 - 2TET H22 72 3.689 3.637 -0.774 - 2TET H23 73 3.618 3.720 -0.959 - 2TET H24 74 3.621 3.862 -0.858 - 2TET H25 75 3.524 3.867 -1.001 - 2TET H26 76 3.267 3.625 -0.687 - 2TET H27 77 3.313 3.472 -0.516 - 2TET H28 78 3.714 3.255 -0.562 - 2TET H29 79 3.944 3.173 -0.528 - 2TET H30 80 4.129 3.338 -0.519 - 2TET H31 81 3.871 3.664 -0.599 - 2TET H32 82 4.215 3.535 -0.583 - 2TET H33 83 4.096 3.627 -0.343 - 2TET H34 84 4.061 3.795 -0.632 - 2TET H35 85 4.101 3.675 -0.762 - 2TET H36 86 4.230 3.749 -0.669 - 2TET H37 87 3.377 3.260 -0.472 - 2TET H38 88 3.397 3.104 -0.278 - 3TET C45 89 4.270 3.728 -0.385 - 3TET O5 90 4.366 3.723 -0.464 - 3TET C46 91 4.290 3.793 -0.250 - 3TET C47 92 4.182 3.815 -0.160 - 3TET C48 93 4.203 3.875 -0.039 - 3TET C49 94 4.333 3.913 0.003 - 3TET C50 95 4.353 3.970 0.140 - 3TET C51 96 4.312 3.907 0.259 - 3TET C52 97 4.328 3.967 0.382 - 3TET C53 98 4.380 4.097 0.397 - 3TET O6 99 4.385 4.146 0.526 - 3TET C54 100 4.405 4.284 0.543 - 3TET C55 101 4.429 4.159 0.280 - 3TET C56 102 4.420 4.096 0.154 - 3TET C57 103 4.264 3.767 0.259 - 3TET C58 104 4.341 3.668 0.199 - 3TET C59 105 4.291 3.537 0.188 - 3TET C60 106 4.168 3.501 0.239 - 3TET C61 107 4.087 3.603 0.305 - 3TET C62 108 4.139 3.735 0.315 - 3TET C63 109 3.950 3.565 0.346 - 3TET N3 110 3.856 3.636 0.264 - 3TET C64 111 3.935 3.603 0.494 - 3TET C65 112 4.436 3.892 -0.086 - 3TET C66 113 4.417 3.829 -0.206 - 3TET H39 114 4.079 3.801 -0.195 - 3TET H40 115 4.122 3.895 0.031 - 3TET H41 116 4.304 3.919 0.476 - 3TET H42 117 4.320 4.346 0.514 - 3TET H43 118 4.499 4.311 0.497 - 3TET H44 119 4.410 4.295 0.652 - 3TET H45 120 4.478 4.256 0.290 - 3TET H46 121 4.452 4.148 0.063 - 3TET H47 122 4.439 3.697 0.159 - 3TET H48 123 4.357 3.468 0.138 - 3TET H49 124 4.134 3.398 0.236 - 3TET H50 125 4.077 3.811 0.363 - 3TET H51 126 3.951 3.457 0.334 - 3TET H52 127 3.857 3.738 0.275 - 3TET H53 128 3.835 3.593 0.535 - 3TET H54 129 3.960 3.709 0.512 - 3TET H55 130 3.998 3.541 0.556 - 3TET H56 131 4.534 3.931 -0.061 - 3TET H57 132 4.506 3.813 -0.267 - 4TET C67 133 3.780 3.574 0.166 - 4TET O7 134 3.767 3.452 0.159 - 4TET C68 135 3.713 3.657 0.065 - 4TET C69 136 3.594 3.621 -0.005 - 4TET C70 137 3.534 3.694 -0.111 - 4TET C71 138 3.593 3.813 -0.148 - 4TET C72 139 3.537 3.891 -0.258 - 4TET C73 140 3.518 4.032 -0.252 - 4TET C74 141 3.451 4.098 -0.364 - 4TET C75 142 3.413 4.026 -0.473 - 4TET O8 143 3.348 4.097 -0.573 - 4TET C76 144 3.323 4.041 -0.700 - 4TET C77 145 3.435 3.887 -0.477 - 4TET C78 146 3.498 3.824 -0.370 - 4TET C79 147 3.553 4.123 -0.140 - 4TET C80 148 3.622 4.239 -0.166 - 4TET C81 149 3.655 4.325 -0.058 - 4TET C82 150 3.629 4.285 0.073 - 4TET C83 151 3.561 4.165 0.100 - 4TET C84 152 3.515 4.091 -0.002 - 4TET C85 153 3.543 4.105 0.239 - 4TET N4 154 3.649 4.001 0.256 - 4TET C86 155 3.404 4.064 0.288 - 4TET C87 156 3.711 3.857 -0.076 - 4TET C88 157 3.766 3.781 0.024 - 4TET H58 158 3.537 3.531 0.017 - 4TET H59 159 3.445 3.651 -0.156 - 4TET H60 160 3.416 4.200 -0.364 - 4TET H61 161 3.421 4.011 -0.739 - 4TET H62 162 3.283 4.119 -0.766 - 4TET H63 163 3.258 3.953 -0.703 - 4TET H64 164 3.404 3.825 -0.560 - 4TET H65 165 3.514 3.717 -0.379 - 4TET H66 166 3.659 4.263 -0.265 - 4TET H67 167 3.704 4.420 -0.080 - 4TET H68 168 3.661 4.350 0.154 - 4TET H69 169 3.447 4.007 0.014 - 4TET H70 170 3.572 4.194 0.296 - 4TET H71 171 3.654 3.927 0.187 - 4TET H72 172 3.403 4.054 0.396 - 4TET H73 173 3.372 3.968 0.244 - 4TET H74 174 3.333 4.139 0.251 - 4TET H75 175 3.759 3.948 -0.111 - 4TET H76 176 3.855 3.823 0.068 - 5CAP C89 177 4.426 2.653 -0.366 - 5CAP O9 178 4.378 2.678 -0.234 - 5CAP H77 179 4.405 2.737 -0.433 - 5CAP H78 180 4.376 2.569 -0.416 - 5CAP H79 181 4.533 2.641 -0.366 - 6CAP C90 182 4.015 4.179 0.282 - 6CAP C91 183 3.935 4.175 0.412 - 6CAP C92 184 3.935 4.322 0.463 - 6CAP C93 185 4.008 4.087 0.525 - 6CAP O10 186 3.799 4.133 0.389 - 6CAP C94 187 3.765 4.024 0.320 - 6CAP O11 188 3.837 3.927 0.304 - 6CAP H80 189 4.035 4.077 0.249 - 6CAP H81 190 4.106 4.240 0.293 - 6CAP H82 191 3.961 4.232 0.204 - 6CAP H83 192 3.869 4.334 0.549 - 6CAP H84 193 3.904 4.387 0.380 - 6CAP H85 194 4.037 4.350 0.490 - 6CAP H86 195 4.105 4.128 0.555 - 6CAP H87 196 3.957 4.078 0.623 - 6CAP H88 197 4.015 3.987 0.484 - 4.34084 4.34084 4.34084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244000.0 - 197 - 1TET C1 1 4.068 2.514 -0.024 - 1TET O1 2 3.959 2.510 -0.085 - 1TET C2 3 4.111 2.643 0.030 - 1TET C3 4 4.043 2.763 0.001 - 1TET C4 5 4.077 2.888 0.062 - 1TET C5 6 4.185 2.889 0.147 - 1TET C6 7 4.218 3.014 0.217 - 1TET C7 8 4.123 3.096 0.279 - 1TET C8 9 4.165 3.225 0.322 - 1TET C9 10 4.303 3.260 0.322 - 1TET O2 11 4.356 3.369 0.383 - 1TET C10 12 4.296 3.405 0.502 - 1TET C11 13 4.389 3.176 0.259 - 1TET C12 14 4.352 3.053 0.208 - 1TET C13 15 3.977 3.057 0.305 - 1TET C14 16 3.944 2.939 0.375 - 1TET C15 17 3.815 2.909 0.403 - 1TET C16 18 3.712 2.997 0.374 - 1TET C17 19 3.738 3.117 0.300 - 1TET C18 20 3.873 3.140 0.263 - 1TET C19 21 3.622 3.208 0.261 - 1TET N1 22 3.637 3.255 0.123 - 1TET C20 23 3.615 3.332 0.359 - 1TET C21 24 4.254 2.770 0.173 - 1TET C22 25 4.219 2.650 0.120 - 1TET H1 26 3.957 2.759 -0.065 - 1TET H2 27 4.015 2.976 0.049 - 1TET H3 28 4.093 3.292 0.366 - 1TET H4 29 4.203 3.459 0.485 - 1TET H5 30 4.369 3.474 0.547 - 1TET H6 31 4.266 3.319 0.563 - 1TET H7 32 4.496 3.197 0.250 - 1TET H8 33 4.429 2.997 0.156 - 1TET H9 34 4.032 2.877 0.395 - 1TET H10 35 3.796 2.820 0.462 - 1TET H11 36 3.611 2.974 0.409 - 1TET H12 37 3.898 3.233 0.211 - 1TET H13 38 3.529 3.150 0.274 - 1TET H14 39 3.700 3.335 0.109 - 1TET H15 40 3.553 3.306 0.446 - 1TET H16 41 3.560 3.410 0.305 - 1TET H17 42 3.716 3.367 0.383 - 1TET H18 43 4.339 2.770 0.242 - 1TET H19 44 4.275 2.563 0.155 - 2TET C23 45 3.560 3.207 0.019 - 2TET O3 46 3.468 3.127 0.046 - 2TET C24 47 3.572 3.270 -0.120 - 2TET C25 48 3.675 3.358 -0.157 - 2TET C26 49 3.659 3.428 -0.284 - 2TET C27 50 3.566 3.400 -0.378 - 2TET C28 51 3.549 3.473 -0.505 - 2TET C29 52 3.659 3.505 -0.589 - 2TET C30 53 3.635 3.581 -0.709 - 2TET C31 54 3.505 3.612 -0.749 - 2TET O4 55 3.473 3.693 -0.861 - 2TET C32 56 3.577 3.786 -0.905 - 2TET C33 57 3.401 3.576 -0.664 - 2TET C34 58 3.422 3.509 -0.545 - 2TET C35 59 3.804 3.453 -0.565 - 2TET C36 60 3.830 3.320 -0.546 - 2TET C37 61 3.961 3.273 -0.548 - 2TET C38 62 4.067 3.367 -0.552 - 2TET C39 63 4.045 3.500 -0.583 - 2TET C40 64 3.912 3.544 -0.586 - 2TET C41 65 4.165 3.593 -0.609 - 2TET N2 66 4.193 3.670 -0.490 - 2TET C42 67 4.150 3.693 -0.722 - 2TET C43 68 3.480 3.297 -0.348 - 2TET C44 69 3.474 3.240 -0.219 - 2TET H20 70 3.761 3.376 -0.095 - 2TET H21 71 3.742 3.495 -0.304 - 2TET H22 72 3.711 3.607 -0.784 - 2TET H23 73 3.532 3.880 -0.939 - 2TET H24 74 3.628 3.742 -0.992 - 2TET H25 75 3.643 3.806 -0.821 - 2TET H26 76 3.298 3.600 -0.693 - 2TET H27 77 3.337 3.497 -0.480 - 2TET H28 78 3.746 3.251 -0.544 - 2TET H29 79 3.990 3.169 -0.545 - 2TET H30 80 4.167 3.330 -0.530 - 2TET H31 81 3.891 3.646 -0.617 - 2TET H32 82 4.246 3.524 -0.638 - 2TET H33 83 4.114 3.699 -0.433 - 2TET H34 84 4.108 3.644 -0.810 - 2TET H35 85 4.248 3.727 -0.756 - 2TET H36 86 4.092 3.780 -0.689 - 2TET H37 87 3.420 3.262 -0.432 - 2TET H38 88 3.397 3.166 -0.195 - 3TET C45 89 4.317 3.690 -0.439 - 3TET O5 90 4.410 3.650 -0.510 - 3TET C46 91 4.334 3.774 -0.320 - 3TET C47 92 4.225 3.796 -0.235 - 3TET C48 93 4.231 3.874 -0.122 - 3TET C49 94 4.350 3.924 -0.078 - 3TET C50 95 4.360 4.000 0.050 - 3TET C51 96 4.322 3.945 0.172 - 3TET C52 97 4.330 4.030 0.283 - 3TET C53 98 4.375 4.162 0.286 - 3TET O6 99 4.387 4.230 0.404 - 3TET C54 100 4.482 4.338 0.414 - 3TET C55 101 4.421 4.212 0.160 - 3TET C56 102 4.410 4.135 0.045 - 3TET C57 103 4.279 3.803 0.192 - 3TET C58 104 4.344 3.698 0.132 - 3TET C59 105 4.286 3.574 0.132 - 3TET C60 106 4.165 3.548 0.187 - 3TET C61 107 4.096 3.650 0.254 - 3TET C62 108 4.154 3.780 0.261 - 3TET C63 109 3.968 3.626 0.321 - 3TET N3 110 3.864 3.682 0.243 - 3TET C64 111 3.967 3.670 0.474 - 3TET C65 112 4.464 3.901 -0.160 - 3TET C66 113 4.458 3.825 -0.276 - 3TET H39 114 4.128 3.752 -0.256 - 3TET H40 115 4.148 3.899 -0.059 - 3TET H41 116 4.305 3.991 0.381 - 3TET H42 117 4.461 4.430 0.358 - 3TET H43 118 4.570 4.287 0.374 - 3TET H44 119 4.497 4.362 0.519 - 3TET H45 120 4.466 4.310 0.154 - 3TET H46 121 4.446 4.177 -0.048 - 3TET H47 122 4.435 3.720 0.076 - 3TET H48 123 4.328 3.483 0.090 - 3TET H49 124 4.115 3.453 0.171 - 3TET H50 125 4.094 3.859 0.303 - 3TET H51 126 3.957 3.518 0.325 - 3TET H52 127 3.852 3.783 0.240 - 3TET H53 128 3.975 3.779 0.481 - 3TET H54 129 4.056 3.628 0.523 - 3TET H55 130 3.876 3.637 0.524 - 3TET H56 131 4.561 3.935 -0.125 - 3TET H57 132 4.551 3.816 -0.331 - 4TET C67 133 3.781 3.609 0.155 - 4TET O7 134 3.797 3.488 0.144 - 4TET C68 135 3.701 3.681 0.052 - 4TET C69 136 3.575 3.644 0.011 - 4TET C70 137 3.497 3.714 -0.082 - 4TET C71 138 3.555 3.829 -0.141 - 4TET C72 139 3.489 3.903 -0.249 - 4TET C73 140 3.477 4.043 -0.243 - 4TET C74 141 3.409 4.102 -0.350 - 4TET C75 142 3.352 4.028 -0.450 - 4TET O8 143 3.275 4.094 -0.541 - 4TET C76 144 3.345 4.118 -0.663 - 4TET C77 145 3.364 3.890 -0.450 - 4TET C78 146 3.429 3.824 -0.346 - 4TET C79 147 3.514 4.132 -0.139 - 4TET C80 148 3.592 4.244 -0.166 - 4TET C81 149 3.640 4.328 -0.063 - 4TET C82 150 3.621 4.286 0.069 - 4TET C83 151 3.543 4.176 0.098 - 4TET C84 152 3.486 4.103 -0.004 - 4TET C85 153 3.539 4.130 0.245 - 4TET N4 154 3.638 4.026 0.252 - 4TET C86 155 3.406 4.073 0.292 - 4TET C87 156 3.689 3.867 -0.102 - 4TET C88 157 3.754 3.799 0.003 - 4TET H58 158 3.530 3.555 0.052 - 4TET H59 159 3.396 3.688 -0.113 - 4TET H60 160 3.392 4.209 -0.354 - 4TET H61 161 3.451 4.139 -0.648 - 4TET H62 162 3.299 4.200 -0.719 - 4TET H63 163 3.338 4.025 -0.721 - 4TET H64 164 3.320 3.827 -0.526 - 4TET H65 165 3.446 3.716 -0.349 - 4TET H66 166 3.632 4.263 -0.265 - 4TET H67 167 3.696 4.420 -0.079 - 4TET H68 168 3.673 4.335 0.151 - 4TET H69 169 3.424 4.016 0.018 - 4TET H70 170 3.554 4.215 0.312 - 4TET H71 171 3.629 3.952 0.181 - 4TET H72 172 3.332 4.142 0.253 - 4TET H73 173 3.414 4.069 0.402 - 4TET H74 174 3.375 3.976 0.254 - 4TET H75 175 3.734 3.953 -0.150 - 4TET H76 176 3.856 3.824 0.031 - 5CAP C89 177 4.115 2.277 -0.058 - 5CAP O9 178 4.144 2.406 0.003 - 5CAP H77 179 4.180 2.200 -0.014 - 5CAP H78 180 4.140 2.288 -0.164 - 5CAP H79 181 4.011 2.246 -0.048 - 6CAP C90 182 4.005 4.205 0.326 - 6CAP C91 183 3.910 4.178 0.443 - 6CAP C92 184 3.892 4.311 0.510 - 6CAP C93 185 3.968 4.065 0.544 - 6CAP O10 186 3.776 4.144 0.395 - 6CAP C94 187 3.761 4.041 0.310 - 6CAP O11 188 3.839 3.954 0.283 - 6CAP H80 189 4.090 4.269 0.352 - 6CAP H81 190 3.957 4.256 0.242 - 6CAP H82 191 4.055 4.115 0.289 - 6CAP H83 192 3.990 4.339 0.552 - 6CAP H84 193 3.819 4.310 0.591 - 6CAP H85 194 3.864 4.391 0.441 - 6CAP H86 195 4.052 4.102 0.603 - 6CAP H87 196 3.882 4.034 0.606 - 6CAP H88 197 4.010 3.976 0.496 - 4.32325 4.32325 4.32325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246000.0 - 197 - 1TET C1 1 4.075 3.162 0.748 - 1TET O1 2 4.164 3.161 0.831 - 1TET C2 3 4.116 3.137 0.610 - 1TET C3 4 4.032 3.186 0.505 - 1TET C4 5 4.073 3.148 0.375 - 1TET C5 6 4.186 3.073 0.347 - 1TET C6 7 4.225 3.059 0.206 - 1TET C7 8 4.136 3.007 0.108 - 1TET C8 9 4.184 2.991 -0.028 - 1TET C9 10 4.309 3.040 -0.072 - 1TET O2 11 4.337 3.034 -0.205 - 1TET C10 12 4.426 3.127 -0.259 - 1TET C11 13 4.394 3.086 0.028 - 1TET C12 14 4.359 3.092 0.163 - 1TET C13 15 4.000 2.957 0.135 - 1TET C14 16 3.971 2.838 0.198 - 1TET C15 17 3.837 2.798 0.224 - 1TET C16 18 3.731 2.889 0.197 - 1TET C17 19 3.753 3.014 0.138 - 1TET C18 20 3.889 3.043 0.108 - 1TET C19 21 3.633 3.104 0.107 - 1TET N1 22 3.657 3.167 -0.020 - 1TET C20 23 3.606 3.200 0.218 - 1TET C21 24 4.264 3.030 0.456 - 1TET C22 25 4.227 3.057 0.589 - 1TET H1 26 3.945 3.247 0.524 - 1TET H2 27 4.019 3.189 0.291 - 1TET H3 28 4.114 2.946 -0.095 - 1TET H4 29 4.415 3.230 -0.219 - 1TET H5 30 4.402 3.146 -0.363 - 1TET H6 31 4.529 3.097 -0.242 - 1TET H7 32 4.493 3.121 -0.000 - 1TET H8 33 4.426 3.137 0.236 - 1TET H9 34 4.046 2.767 0.230 - 1TET H10 35 3.819 2.703 0.272 - 1TET H11 36 3.631 2.855 0.223 - 1TET H12 37 3.918 3.127 0.047 - 1TET H13 38 3.545 3.040 0.105 - 1TET H14 39 3.713 3.252 -0.017 - 1TET H15 40 3.525 3.267 0.189 - 1TET H16 41 3.697 3.260 0.231 - 1TET H17 42 3.579 3.152 0.312 - 1TET H18 43 4.359 2.978 0.446 - 1TET H19 44 4.280 3.022 0.677 - 2TET C23 45 3.578 3.147 -0.134 - 2TET O3 46 3.486 3.063 -0.131 - 2TET C24 47 3.577 3.237 -0.248 - 2TET C25 48 3.676 3.339 -0.254 - 2TET C26 49 3.683 3.426 -0.370 - 2TET C27 50 3.590 3.421 -0.475 - 2TET C28 51 3.604 3.502 -0.600 - 2TET C29 52 3.725 3.539 -0.665 - 2TET C30 53 3.724 3.631 -0.771 - 2TET C31 54 3.607 3.678 -0.827 - 2TET O4 55 3.616 3.752 -0.941 - 2TET C32 56 3.505 3.836 -0.977 - 2TET C33 57 3.487 3.645 -0.763 - 2TET C34 58 3.487 3.556 -0.658 - 2TET C35 59 3.857 3.484 -0.624 - 2TET C36 60 3.878 3.350 -0.594 - 2TET C37 61 4.008 3.306 -0.552 - 2TET C38 62 4.114 3.398 -0.552 - 2TET C39 63 4.095 3.528 -0.611 - 2TET C40 64 3.969 3.575 -0.638 - 2TET C41 65 4.215 3.617 -0.626 - 2TET N2 66 4.214 3.722 -0.518 - 2TET C42 67 4.226 3.695 -0.762 - 2TET C43 68 3.489 3.328 -0.466 - 2TET C44 69 3.481 3.239 -0.356 - 2TET H20 70 3.761 3.338 -0.187 - 2TET H21 71 3.767 3.494 -0.367 - 2TET H22 72 3.813 3.666 -0.823 - 2TET H23 73 3.537 3.918 -1.042 - 2TET H24 74 3.455 3.875 -0.888 - 2TET H25 75 3.429 3.775 -1.028 - 2TET H26 76 3.387 3.661 -0.803 - 2TET H27 77 3.389 3.535 -0.614 - 2TET H28 78 3.791 3.285 -0.589 - 2TET H29 79 4.019 3.206 -0.512 - 2TET H30 80 4.217 3.369 -0.536 - 2TET H31 81 3.956 3.680 -0.663 - 2TET H32 82 4.296 3.544 -0.624 - 2TET H33 83 4.142 3.709 -0.447 - 2TET H34 84 4.172 3.790 -0.753 - 2TET H35 85 4.171 3.647 -0.842 - 2TET H36 86 4.334 3.706 -0.780 - 2TET H37 87 3.423 3.325 -0.552 - 2TET H38 88 3.402 3.165 -0.361 - 3TET C45 89 4.332 3.764 -0.457 - 3TET O5 90 4.442 3.743 -0.510 - 3TET C46 91 4.338 3.823 -0.322 - 3TET C47 92 4.222 3.847 -0.244 - 3TET C48 93 4.228 3.882 -0.109 - 3TET C49 94 4.353 3.898 -0.045 - 3TET C50 95 4.365 3.944 0.095 - 3TET C51 96 4.333 3.863 0.206 - 3TET C52 97 4.327 3.926 0.333 - 3TET C53 98 4.356 4.061 0.353 - 3TET O6 99 4.351 4.102 0.482 - 3TET C54 100 4.346 4.248 0.507 - 3TET C55 101 4.396 4.139 0.242 - 3TET C56 102 4.401 4.079 0.114 - 3TET C57 103 4.285 3.732 0.191 - 3TET C58 104 4.378 3.633 0.157 - 3TET C59 105 4.341 3.498 0.154 - 3TET C60 106 4.210 3.457 0.179 - 3TET C61 107 4.113 3.557 0.212 - 3TET C62 108 4.158 3.686 0.224 - 3TET C63 109 3.975 3.507 0.244 - 3TET N3 110 3.881 3.591 0.171 - 3TET C64 111 3.951 3.492 0.388 - 3TET C65 112 4.472 3.874 -0.119 - 3TET C66 113 4.460 3.831 -0.253 - 3TET H39 114 4.123 3.848 -0.288 - 3TET H40 115 4.134 3.897 -0.059 - 3TET H41 116 4.300 3.860 0.415 - 3TET H42 117 4.263 4.294 0.451 - 3TET H43 118 4.433 4.304 0.470 - 3TET H44 119 4.335 4.279 0.612 - 3TET H45 120 4.416 4.245 0.251 - 3TET H46 121 4.432 4.141 0.031 - 3TET H47 122 4.480 3.664 0.136 - 3TET H48 123 4.421 3.429 0.131 - 3TET H49 124 4.186 3.352 0.185 - 3TET H50 125 4.087 3.762 0.255 - 3TET H51 126 3.959 3.405 0.209 - 3TET H52 127 3.871 3.686 0.206 - 3TET H53 128 3.920 3.592 0.422 - 3TET H54 129 4.043 3.475 0.446 - 3TET H55 130 3.874 3.417 0.406 - 3TET H56 131 4.573 3.884 -0.078 - 3TET H57 132 4.553 3.809 -0.303 - 4TET C67 133 3.796 3.547 0.075 - 4TET O7 134 3.790 3.426 0.056 - 4TET C68 135 3.726 3.639 -0.019 - 4TET C69 136 3.781 3.771 -0.042 - 4TET C70 137 3.713 3.851 -0.134 - 4TET C71 138 3.592 3.815 -0.193 - 4TET C72 139 3.516 3.912 -0.273 - 4TET C73 140 3.493 4.049 -0.245 - 4TET C74 141 3.431 4.121 -0.348 - 4TET C75 142 3.385 4.067 -0.466 - 4TET O8 143 3.315 4.146 -0.551 - 4TET C76 144 3.280 4.092 -0.679 - 4TET C77 145 3.401 3.929 -0.485 - 4TET C78 146 3.473 3.853 -0.393 - 4TET C79 147 3.517 4.124 -0.112 - 4TET C80 148 3.540 4.260 -0.103 - 4TET C81 149 3.557 4.327 0.020 - 4TET C82 150 3.541 4.257 0.135 - 4TET C83 151 3.510 4.118 0.137 - 4TET C84 152 3.503 4.057 0.012 - 4TET C85 153 3.507 4.042 0.266 - 4TET N4 154 3.604 3.928 0.258 - 4TET C86 155 3.368 3.989 0.306 - 4TET C87 156 3.540 3.690 -0.163 - 4TET C88 157 3.607 3.604 -0.081 - 4TET H58 158 3.869 3.793 0.019 - 4TET H59 159 3.751 3.952 -0.141 - 4TET H60 160 3.405 4.227 -0.342 - 4TET H61 161 3.202 4.015 -0.673 - 4TET H62 162 3.365 4.048 -0.731 - 4TET H63 163 3.245 4.167 -0.750 - 4TET H64 164 3.355 3.886 -0.573 - 4TET H65 165 3.489 3.748 -0.413 - 4TET H66 166 3.545 4.325 -0.189 - 4TET H67 167 3.565 4.434 0.019 - 4TET H68 168 3.555 4.317 0.224 - 4TET H69 169 3.477 3.951 0.017 - 4TET H70 170 3.528 4.107 0.351 - 4TET H71 171 3.615 3.877 0.169 - 4TET H72 172 3.375 3.935 0.401 - 4TET H73 173 3.333 3.923 0.226 - 4TET H74 174 3.298 4.072 0.319 - 4TET H75 175 3.443 3.658 -0.201 - 4TET H76 176 3.569 3.504 -0.061 - 5CAP C89 177 3.919 3.244 0.913 - 5CAP O9 178 3.946 3.194 0.776 - 5CAP H77 179 3.981 3.199 0.990 - 5CAP H78 180 3.816 3.210 0.927 - 5CAP H79 181 3.927 3.353 0.917 - 6CAP C90 182 3.989 4.081 0.415 - 6CAP C91 183 3.866 4.035 0.500 - 6CAP C92 184 3.840 4.130 0.617 - 6CAP C93 185 3.899 3.899 0.564 - 6CAP O10 186 3.746 4.029 0.423 - 6CAP C94 187 3.721 3.941 0.320 - 6CAP O11 188 3.798 3.851 0.279 - 6CAP H80 189 4.083 4.088 0.470 - 6CAP H81 190 3.961 4.183 0.387 - 6CAP H82 191 4.015 4.020 0.329 - 6CAP H83 192 3.772 4.086 0.691 - 6CAP H84 193 3.799 4.224 0.577 - 6CAP H85 194 3.933 4.145 0.671 - 6CAP H86 195 3.979 3.911 0.636 - 6CAP H87 196 3.815 3.864 0.625 - 6CAP H88 197 3.920 3.825 0.487 - 4.33947 4.33947 4.33947 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252000.0 - 197 - 1TET C1 1 4.274 2.710 0.732 - 1TET O1 2 4.373 2.652 0.770 - 1TET C2 3 4.249 2.712 0.587 - 1TET C3 4 4.120 2.729 0.536 - 1TET C4 5 4.098 2.735 0.396 - 1TET C5 6 4.207 2.718 0.307 - 1TET C6 7 4.184 2.716 0.161 - 1TET C7 8 4.110 2.816 0.091 - 1TET C8 9 4.085 2.803 -0.049 - 1TET C9 10 4.134 2.690 -0.116 - 1TET O2 11 4.118 2.696 -0.257 - 1TET C10 12 4.148 2.579 -0.331 - 1TET C11 13 4.223 2.605 -0.054 - 1TET C12 14 4.233 2.611 0.083 - 1TET C13 15 4.044 2.934 0.168 - 1TET C14 16 4.128 3.016 0.252 - 1TET C15 17 4.067 3.127 0.314 - 1TET C16 18 3.935 3.159 0.297 - 1TET C17 19 3.855 3.078 0.218 - 1TET C18 20 3.908 2.962 0.153 - 1TET C19 21 3.710 3.116 0.195 - 1TET N1 22 3.702 3.218 0.091 - 1TET C20 23 3.639 3.175 0.319 - 1TET C21 24 4.334 2.705 0.359 - 1TET C22 25 4.356 2.699 0.495 - 1TET H1 26 4.034 2.744 0.599 - 1TET H2 27 3.998 2.752 0.357 - 1TET H3 28 4.028 2.885 -0.091 - 1TET H4 29 4.099 2.577 -0.430 - 1TET H5 30 4.109 2.488 -0.283 - 1TET H6 31 4.257 2.570 -0.342 - 1TET H7 32 4.279 2.529 -0.107 - 1TET H8 33 4.284 2.526 0.127 - 1TET H9 34 4.236 3.005 0.259 - 1TET H10 35 4.130 3.183 0.382 - 1TET H11 36 3.900 3.251 0.343 - 1TET H12 37 3.842 2.906 0.089 - 1TET H13 38 3.650 3.028 0.172 - 1TET H14 39 3.704 3.316 0.119 - 1TET H15 40 3.638 3.098 0.397 - 1TET H16 41 3.535 3.188 0.293 - 1TET H17 42 3.682 3.266 0.362 - 1TET H18 43 4.425 2.696 0.300 - 1TET H19 44 4.457 2.682 0.529 - 2TET C23 45 3.661 3.194 -0.039 - 2TET O3 46 3.622 3.079 -0.057 - 2TET C24 47 3.660 3.310 -0.138 - 2TET C25 48 3.576 3.311 -0.252 - 2TET C26 49 3.578 3.420 -0.339 - 2TET C27 50 3.668 3.529 -0.316 - 2TET C28 51 3.673 3.646 -0.401 - 2TET C29 52 3.799 3.697 -0.454 - 2TET C30 53 3.791 3.811 -0.529 - 2TET C31 54 3.670 3.875 -0.560 - 2TET O4 55 3.656 3.991 -0.636 - 2TET C32 56 3.746 4.002 -0.745 - 2TET C33 57 3.556 3.830 -0.502 - 2TET C34 58 3.551 3.715 -0.420 - 2TET C35 59 3.934 3.626 -0.441 - 2TET C36 60 3.939 3.484 -0.465 - 2TET C37 61 4.062 3.418 -0.481 - 2TET C38 62 4.184 3.482 -0.456 - 2TET C39 63 4.186 3.615 -0.422 - 2TET C40 64 4.056 3.687 -0.415 - 2TET C41 65 4.322 3.679 -0.389 - 2TET N2 66 4.308 3.774 -0.277 - 2TET C42 67 4.360 3.754 -0.512 - 2TET C43 68 3.753 3.520 -0.205 - 2TET C44 69 3.744 3.420 -0.116 - 2TET H20 70 3.507 3.227 -0.261 - 2TET H21 71 3.510 3.430 -0.424 - 2TET H22 72 3.886 3.854 -0.563 - 2TET H23 73 3.738 4.101 -0.787 - 2TET H24 74 3.722 3.936 -0.830 - 2TET H25 75 3.850 4.003 -0.714 - 2TET H26 76 3.472 3.893 -0.533 - 2TET H27 77 3.456 3.674 -0.388 - 2TET H28 78 3.845 3.434 -0.483 - 2TET H29 79 4.043 3.313 -0.501 - 2TET H30 80 4.274 3.420 -0.458 - 2TET H31 81 4.061 3.789 -0.380 - 2TET H32 82 4.399 3.604 -0.368 - 2TET H33 83 4.216 3.816 -0.262 - 2TET H34 84 4.392 3.690 -0.594 - 2TET H35 85 4.453 3.807 -0.487 - 2TET H36 86 4.280 3.819 -0.548 - 2TET H37 87 3.830 3.596 -0.190 - 2TET H38 88 3.802 3.420 -0.024 - 3TET C45 89 4.400 3.806 -0.175 - 3TET O5 90 4.516 3.759 -0.181 - 3TET C46 91 4.354 3.868 -0.055 - 3TET C47 92 4.444 3.916 0.043 - 3TET C48 93 4.396 3.972 0.154 - 3TET C49 94 4.264 3.994 0.183 - 3TET C50 95 4.221 4.053 0.311 - 3TET C51 96 4.137 3.987 0.403 - 3TET C52 97 4.097 4.057 0.521 - 3TET C53 98 4.127 4.193 0.528 - 3TET O6 99 4.065 4.274 0.621 - 3TET C54 100 4.125 4.264 0.747 - 3TET C55 101 4.207 4.259 0.437 - 3TET C56 102 4.258 4.187 0.336 - 3TET C57 103 4.094 3.847 0.382 - 3TET C58 104 4.190 3.751 0.355 - 3TET C59 105 4.153 3.614 0.339 - 3TET C60 106 4.020 3.573 0.359 - 3TET C61 107 3.923 3.672 0.392 - 3TET C62 108 3.960 3.808 0.396 - 3TET C63 109 3.784 3.619 0.416 - 3TET N3 110 3.705 3.682 0.307 - 3TET C64 111 3.734 3.668 0.552 - 3TET C65 112 4.172 3.947 0.087 - 3TET C66 113 4.215 3.888 -0.030 - 3TET H39 114 4.551 3.910 0.023 - 3TET H40 115 4.475 4.015 0.215 - 3TET H41 116 4.028 4.010 0.590 - 3TET H42 117 4.114 4.164 0.787 - 3TET H43 118 4.070 4.332 0.814 - 3TET H44 119 4.231 4.292 0.746 - 3TET H45 120 4.240 4.361 0.450 - 3TET H46 121 4.306 4.247 0.260 - 3TET H47 122 4.294 3.776 0.341 - 3TET H48 123 4.234 3.545 0.317 - 3TET H49 124 4.003 3.467 0.343 - 3TET H50 125 3.879 3.875 0.423 - 3TET H51 126 3.782 3.510 0.406 - 3TET H52 127 3.662 3.773 0.329 - 3TET H53 128 3.788 3.622 0.635 - 3TET H54 129 3.628 3.655 0.572 - 3TET H55 130 3.746 3.777 0.557 - 3TET H56 131 4.065 3.959 0.105 - 3TET H57 132 4.138 3.857 -0.100 - 4TET C67 133 3.657 3.616 0.190 - 4TET O7 134 3.689 3.497 0.176 - 4TET C68 135 3.561 3.683 0.100 - 4TET C69 136 3.526 3.820 0.110 - 4TET C70 137 3.429 3.886 0.034 - 4TET C71 138 3.366 3.819 -0.077 - 4TET C72 139 3.274 3.890 -0.170 - 4TET C73 140 3.303 4.017 -0.225 - 4TET C74 141 3.212 4.076 -0.315 - 4TET C75 142 3.090 4.017 -0.350 - 4TET O8 143 3.010 4.080 -0.441 - 4TET C76 144 2.866 4.080 -0.420 - 4TET C77 145 3.056 3.896 -0.292 - 4TET C78 146 3.149 3.832 -0.205 - 4TET C79 147 3.427 4.087 -0.198 - 4TET C80 148 3.420 4.220 -0.170 - 4TET C81 149 3.541 4.295 -0.133 - 4TET C82 150 3.664 4.231 -0.130 - 4TET C83 151 3.673 4.097 -0.160 - 4TET C84 152 3.560 4.028 -0.199 - 4TET C85 153 3.814 4.037 -0.171 - 4TET N4 154 3.847 4.044 -0.305 - 4TET C86 155 3.821 3.891 -0.121 - 4TET C87 156 3.402 3.678 -0.097 - 4TET C88 157 3.486 3.615 -0.006 - 4TET H58 158 3.575 3.870 0.193 - 4TET H59 159 3.408 3.990 0.056 - 4TET H60 160 3.225 4.172 -0.362 - 4TET H61 161 2.824 4.175 -0.454 - 4TET H62 162 2.840 4.069 -0.314 - 4TET H63 163 2.818 3.998 -0.476 - 4TET H64 164 2.965 3.839 -0.312 - 4TET H65 165 3.118 3.739 -0.161 - 4TET H66 166 3.319 4.261 -0.168 - 4TET H67 167 3.534 4.399 -0.102 - 4TET H68 168 3.757 4.281 -0.103 - 4TET H69 169 3.569 3.921 -0.216 - 4TET H70 170 3.881 4.094 -0.105 - 4TET H71 171 3.774 4.070 -0.369 - 4TET H72 172 3.758 3.824 -0.180 - 4TET H73 173 3.793 3.879 -0.016 - 4TET H74 174 3.921 3.847 -0.129 - 4TET H75 175 3.354 3.622 -0.177 - 4TET H76 176 3.492 3.508 -0.023 - 5CAP C89 177 4.230 2.804 0.951 - 5CAP O9 178 4.183 2.779 0.815 - 5CAP H77 179 4.325 2.858 0.961 - 5CAP H78 180 4.244 2.716 1.014 - 5CAP H79 181 4.152 2.863 0.999 - 6CAP C90 182 4.067 4.251 -0.650 - 6CAP C91 183 4.109 4.187 -0.518 - 6CAP C92 184 4.145 4.303 -0.434 - 6CAP C93 185 4.225 4.098 -0.539 - 6CAP O10 186 3.982 4.117 -0.474 - 6CAP C94 187 3.973 4.069 -0.349 - 6CAP O11 188 4.068 4.034 -0.279 - 6CAP H80 189 3.989 4.328 -0.643 - 6CAP H81 190 4.035 4.172 -0.718 - 6CAP H82 191 4.159 4.298 -0.689 - 6CAP H83 192 4.187 4.258 -0.344 - 6CAP H84 193 4.064 4.372 -0.409 - 6CAP H85 194 4.229 4.363 -0.470 - 6CAP H86 195 4.235 4.046 -0.443 - 6CAP H87 196 4.205 4.024 -0.617 - 6CAP H88 197 4.319 4.149 -0.561 - 4.33981 4.33981 4.33981 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256000.0 - 197 - 1TET C1 1 3.869 2.970 0.717 - 1TET O1 2 3.795 2.876 0.706 - 1TET C2 3 3.961 2.992 0.598 - 1TET C3 4 4.024 3.120 0.587 - 1TET C4 5 4.111 3.150 0.484 - 1TET C5 6 4.136 3.051 0.384 - 1TET C6 7 4.224 3.087 0.272 - 1TET C7 8 4.195 3.068 0.138 - 1TET C8 9 4.297 3.107 0.045 - 1TET C9 10 4.427 3.142 0.084 - 1TET O2 11 4.528 3.176 -0.001 - 1TET C10 12 4.558 3.077 -0.104 - 1TET C11 13 4.451 3.156 0.217 - 1TET C12 14 4.353 3.130 0.309 - 1TET C13 15 4.066 3.004 0.099 - 1TET C14 16 4.068 2.883 0.029 - 1TET C15 17 3.943 2.830 -0.012 - 1TET C16 18 3.823 2.881 0.026 - 1TET C17 19 3.815 3.008 0.084 - 1TET C18 20 3.941 3.067 0.116 - 1TET C19 21 3.689 3.083 0.103 - 1TET N1 22 3.680 3.171 -0.006 - 1TET C20 23 3.683 3.160 0.235 - 1TET C21 24 4.062 2.931 0.391 - 1TET C22 25 3.981 2.895 0.501 - 1TET H1 26 4.001 3.191 0.665 - 1TET H2 27 4.159 3.248 0.473 - 1TET H3 28 4.280 3.092 -0.061 - 1TET H4 29 4.487 3.093 -0.185 - 1TET H5 30 4.567 2.976 -0.063 - 1TET H6 31 4.660 3.100 -0.134 - 1TET H7 32 4.554 3.188 0.233 - 1TET H8 33 4.387 3.151 0.410 - 1TET H9 34 4.155 2.832 -0.009 - 1TET H10 35 3.932 2.743 -0.076 - 1TET H11 36 3.732 2.836 -0.013 - 1TET H12 37 3.941 3.171 0.149 - 1TET H13 38 3.606 3.011 0.107 - 1TET H14 39 3.731 3.259 0.002 - 1TET H15 40 3.578 3.188 0.249 - 1TET H16 41 3.740 3.253 0.237 - 1TET H17 42 3.722 3.100 0.318 - 1TET H18 43 4.073 2.860 0.308 - 1TET H19 44 3.936 2.796 0.502 - 2TET C23 45 3.609 3.146 -0.121 - 2TET O3 46 3.537 3.043 -0.124 - 2TET C24 47 3.602 3.240 -0.239 - 2TET C25 48 3.698 3.335 -0.262 - 2TET C26 49 3.692 3.434 -0.362 - 2TET C27 50 3.580 3.430 -0.451 - 2TET C28 51 3.567 3.528 -0.566 - 2TET C29 52 3.676 3.571 -0.646 - 2TET C30 53 3.653 3.681 -0.734 - 2TET C31 54 3.534 3.743 -0.749 - 2TET O4 55 3.499 3.856 -0.822 - 2TET C32 56 3.579 3.892 -0.936 - 2TET C33 57 3.429 3.688 -0.681 - 2TET C34 58 3.445 3.584 -0.590 - 2TET C35 59 3.813 3.514 -0.646 - 2TET C36 60 3.834 3.383 -0.644 - 2TET C37 61 3.968 3.319 -0.645 - 2TET C38 62 4.082 3.406 -0.646 - 2TET C39 63 4.065 3.545 -0.652 - 2TET C40 64 3.932 3.592 -0.658 - 2TET C41 65 4.193 3.634 -0.661 - 2TET N2 66 4.210 3.695 -0.534 - 2TET C42 67 4.183 3.745 -0.764 - 2TET C43 68 3.482 3.327 -0.433 - 2TET C44 69 3.488 3.238 -0.328 - 2TET H20 70 3.782 3.348 -0.195 - 2TET H21 71 3.768 3.512 -0.365 - 2TET H22 72 3.744 3.717 -0.781 - 2TET H23 73 3.521 3.880 -1.029 - 2TET H24 74 3.664 3.824 -0.950 - 2TET H25 75 3.620 3.993 -0.928 - 2TET H26 76 3.328 3.726 -0.697 - 2TET H27 77 3.357 3.558 -0.532 - 2TET H28 78 3.751 3.315 -0.658 - 2TET H29 79 3.985 3.214 -0.625 - 2TET H30 80 4.175 3.349 -0.640 - 2TET H31 81 3.927 3.700 -0.662 - 2TET H32 82 4.279 3.568 -0.680 - 2TET H33 83 4.128 3.725 -0.482 - 2TET H34 84 4.172 3.702 -0.865 - 2TET H35 85 4.276 3.802 -0.761 - 2TET H36 86 4.100 3.811 -0.736 - 2TET H37 87 3.406 3.321 -0.509 - 2TET H38 88 3.411 3.163 -0.320 - 3TET C45 89 4.337 3.708 -0.475 - 3TET O5 90 4.439 3.673 -0.534 - 3TET C46 91 4.354 3.778 -0.340 - 3TET C47 92 4.237 3.781 -0.257 - 3TET C48 93 4.253 3.826 -0.123 - 3TET C49 94 4.375 3.879 -0.083 - 3TET C50 95 4.381 3.938 0.047 - 3TET C51 96 4.328 3.872 0.163 - 3TET C52 97 4.316 3.944 0.283 - 3TET C53 98 4.355 4.074 0.291 - 3TET O6 99 4.344 4.147 0.406 - 3TET C54 100 4.327 4.083 0.529 - 3TET C55 101 4.412 4.134 0.179 - 3TET C56 102 4.424 4.068 0.058 - 3TET C57 103 4.278 3.738 0.166 - 3TET C58 104 4.353 3.633 0.117 - 3TET C59 105 4.315 3.499 0.118 - 3TET C60 106 4.196 3.466 0.182 - 3TET C61 107 4.112 3.569 0.232 - 3TET C62 108 4.154 3.705 0.221 - 3TET C63 109 3.970 3.533 0.274 - 3TET N3 110 3.885 3.607 0.185 - 3TET C64 111 3.936 3.569 0.419 - 3TET C65 112 4.483 3.891 -0.172 - 3TET C66 113 4.474 3.831 -0.297 - 3TET H39 114 4.149 3.736 -0.301 - 3TET H40 115 4.167 3.829 -0.056 - 3TET H41 116 4.280 3.889 0.369 - 3TET H42 117 4.226 4.042 0.532 - 3TET H43 118 4.337 4.149 0.615 - 3TET H44 119 4.403 4.004 0.536 - 3TET H45 120 4.447 4.236 0.190 - 3TET H46 121 4.471 4.119 -0.025 - 3TET H47 122 4.451 3.657 0.075 - 3TET H48 123 4.373 3.422 0.066 - 3TET H49 124 4.169 3.361 0.194 - 3TET H50 125 4.088 3.788 0.244 - 3TET H51 126 3.960 3.425 0.261 - 3TET H52 127 3.860 3.703 0.212 - 3TET H53 128 3.829 3.552 0.438 - 3TET H54 129 3.968 3.671 0.441 - 3TET H55 130 3.997 3.499 0.479 - 3TET H56 131 4.577 3.933 -0.139 - 3TET H57 132 4.560 3.830 -0.364 - 4TET C67 133 3.814 3.557 0.079 - 4TET O7 134 3.801 3.433 0.069 - 4TET C68 135 3.749 3.650 -0.013 - 4TET C69 136 3.792 3.786 -0.031 - 4TET C70 137 3.715 3.874 -0.104 - 4TET C71 138 3.594 3.833 -0.156 - 4TET C72 139 3.514 3.928 -0.240 - 4TET C73 140 3.480 4.060 -0.209 - 4TET C74 141 3.427 4.135 -0.310 - 4TET C75 142 3.400 4.092 -0.434 - 4TET O8 143 3.357 4.186 -0.523 - 4TET C76 144 3.349 4.157 -0.663 - 4TET C77 145 3.428 3.962 -0.464 - 4TET C78 146 3.497 3.880 -0.369 - 4TET C79 147 3.492 4.121 -0.065 - 4TET C80 148 3.529 4.257 -0.036 - 4TET C81 149 3.526 4.311 0.096 - 4TET C82 150 3.506 4.228 0.204 - 4TET C83 151 3.476 4.094 0.183 - 4TET C84 152 3.468 4.038 0.051 - 4TET C85 153 3.480 4.004 0.307 - 4TET N4 154 3.585 3.906 0.302 - 4TET C86 155 3.353 3.925 0.321 - 4TET C87 156 3.551 3.698 -0.147 - 4TET C88 157 3.631 3.603 -0.077 - 4TET H58 158 3.878 3.818 0.027 - 4TET H59 159 3.751 3.975 -0.119 - 4TET H60 160 3.392 4.233 -0.279 - 4TET H61 161 3.271 4.085 -0.689 - 4TET H62 162 3.448 4.121 -0.696 - 4TET H63 163 3.329 4.252 -0.712 - 4TET H64 164 3.388 3.928 -0.558 - 4TET H65 165 3.524 3.781 -0.402 - 4TET H66 166 3.563 4.325 -0.113 - 4TET H67 167 3.555 4.414 0.115 - 4TET H68 168 3.517 4.276 0.302 - 4TET H69 169 3.453 3.932 0.039 - 4TET H70 170 3.490 4.065 0.398 - 4TET H71 171 3.573 3.828 0.239 - 4TET H72 172 3.355 3.867 0.413 - 4TET H73 173 3.341 3.864 0.231 - 4TET H74 174 3.271 4.000 0.317 - 4TET H75 175 3.457 3.670 -0.194 - 4TET H76 176 3.591 3.504 -0.061 - 5CAP C89 177 3.793 3.021 0.933 - 5CAP O9 178 3.872 3.054 0.820 - 5CAP H77 179 3.817 3.096 1.009 - 5CAP H78 180 3.830 2.927 0.973 - 5CAP H79 181 3.684 3.013 0.916 - 6CAP C90 182 3.975 4.119 0.282 - 6CAP C91 183 3.875 4.118 0.398 - 6CAP C92 184 3.866 4.262 0.450 - 6CAP C93 185 3.931 4.042 0.521 - 6CAP O10 186 3.738 4.075 0.365 - 6CAP C94 187 3.713 3.949 0.325 - 6CAP O11 188 3.798 3.861 0.305 - 6CAP H80 189 3.995 4.024 0.232 - 6CAP H81 190 4.075 4.150 0.314 - 6CAP H82 191 3.934 4.195 0.214 - 6CAP H83 192 3.965 4.308 0.465 - 6CAP H84 193 3.813 4.268 0.545 - 6CAP H85 194 3.815 4.326 0.379 - 6CAP H86 195 4.006 4.103 0.572 - 6CAP H87 196 3.850 4.018 0.591 - 6CAP H88 197 3.975 3.946 0.490 - 4.33098 4.33098 4.33098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264000.0 - 197 - 1TET C1 1 3.911 2.903 0.750 - 1TET O1 2 3.961 2.820 0.824 - 1TET C2 3 3.995 2.947 0.633 - 1TET C3 4 3.953 3.062 0.556 - 1TET C4 5 4.027 3.099 0.442 - 1TET C5 6 4.145 3.037 0.408 - 1TET C6 7 4.216 3.065 0.289 - 1TET C7 8 4.160 3.055 0.164 - 1TET C8 9 4.231 3.099 0.057 - 1TET C9 10 4.364 3.147 0.073 - 1TET O2 11 4.439 3.194 -0.035 - 1TET C10 12 4.403 3.150 -0.175 - 1TET C11 13 4.420 3.150 0.203 - 1TET C12 14 4.347 3.100 0.309 - 1TET C13 15 4.021 3.005 0.145 - 1TET C14 16 3.996 2.872 0.161 - 1TET C15 17 3.864 2.820 0.155 - 1TET C16 18 3.753 2.902 0.134 - 1TET C17 19 3.776 3.044 0.116 - 1TET C18 20 3.912 3.089 0.122 - 1TET C19 21 3.656 3.136 0.099 - 1TET N1 22 3.671 3.206 -0.031 - 1TET C20 23 3.640 3.237 0.204 - 1TET C21 24 4.188 2.928 0.485 - 1TET C22 25 4.112 2.880 0.594 - 1TET H1 26 3.864 3.119 0.584 - 1TET H2 27 3.998 3.184 0.382 - 1TET H3 28 4.190 3.095 -0.044 - 1TET H4 29 4.480 3.184 -0.244 - 1TET H5 30 4.306 3.197 -0.195 - 1TET H6 31 4.390 3.042 -0.184 - 1TET H7 32 4.519 3.191 0.228 - 1TET H8 33 4.386 3.105 0.409 - 1TET H9 34 4.077 2.803 0.185 - 1TET H10 35 3.854 2.713 0.159 - 1TET H11 36 3.650 2.866 0.132 - 1TET H12 37 3.926 3.196 0.121 - 1TET H13 38 3.569 3.072 0.087 - 1TET H14 39 3.728 3.289 -0.037 - 1TET H15 40 3.561 3.312 0.193 - 1TET H16 41 3.730 3.299 0.213 - 1TET H17 42 3.632 3.195 0.304 - 1TET H18 43 4.277 2.868 0.469 - 1TET H19 44 4.139 2.788 0.646 - 2TET C23 45 3.604 3.179 -0.147 - 2TET O3 46 3.533 3.078 -0.152 - 2TET C24 47 3.610 3.267 -0.268 - 2TET C25 48 3.681 3.385 -0.271 - 2TET C26 49 3.677 3.471 -0.384 - 2TET C27 50 3.589 3.442 -0.492 - 2TET C28 51 3.586 3.531 -0.605 - 2TET C29 52 3.707 3.574 -0.665 - 2TET C30 53 3.698 3.671 -0.764 - 2TET C31 54 3.583 3.738 -0.795 - 2TET O4 55 3.596 3.839 -0.888 - 2TET C32 56 3.498 3.855 -0.988 - 2TET C33 57 3.466 3.690 -0.740 - 2TET C34 58 3.462 3.584 -0.648 - 2TET C35 59 3.845 3.525 -0.642 - 2TET C36 60 3.873 3.390 -0.610 - 2TET C37 61 3.999 3.355 -0.584 - 2TET C38 62 4.107 3.451 -0.587 - 2TET C39 63 4.082 3.577 -0.630 - 2TET C40 64 3.955 3.617 -0.655 - 2TET C41 65 4.201 3.667 -0.642 - 2TET N2 66 4.217 3.744 -0.514 - 2TET C42 67 4.186 3.747 -0.768 - 2TET C43 68 3.514 3.326 -0.485 - 2TET C44 69 3.522 3.235 -0.376 - 2TET H20 70 3.750 3.410 -0.193 - 2TET H21 71 3.737 3.562 -0.388 - 2TET H22 72 3.780 3.708 -0.825 - 2TET H23 73 3.543 3.884 -1.083 - 2TET H24 74 3.428 3.935 -0.962 - 2TET H25 75 3.440 3.763 -1.003 - 2TET H26 76 3.373 3.737 -0.771 - 2TET H27 77 3.366 3.563 -0.602 - 2TET H28 78 3.792 3.318 -0.614 - 2TET H29 79 4.026 3.254 -0.554 - 2TET H30 80 4.205 3.413 -0.563 - 2TET H31 81 3.936 3.721 -0.682 - 2TET H32 82 4.292 3.605 -0.646 - 2TET H33 83 4.146 3.737 -0.441 - 2TET H34 84 4.175 3.688 -0.859 - 2TET H35 85 4.275 3.810 -0.784 - 2TET H36 86 4.101 3.817 -0.767 - 2TET H37 87 3.455 3.291 -0.570 - 2TET H38 88 3.458 3.148 -0.376 - 3TET C45 89 4.328 3.813 -0.477 - 3TET O5 90 4.417 3.830 -0.561 - 3TET C46 91 4.346 3.856 -0.339 - 3TET C47 92 4.236 3.829 -0.247 - 3TET C48 93 4.242 3.879 -0.118 - 3TET C49 94 4.360 3.948 -0.070 - 3TET C50 95 4.362 3.988 0.071 - 3TET C51 96 4.318 3.918 0.184 - 3TET C52 97 4.332 3.974 0.311 - 3TET C53 98 4.369 4.106 0.340 - 3TET O6 99 4.367 4.148 0.470 - 3TET C54 100 4.398 4.289 0.502 - 3TET C55 101 4.415 4.175 0.228 - 3TET C56 102 4.407 4.122 0.096 - 3TET C57 103 4.305 3.776 0.182 - 3TET C58 104 4.420 3.701 0.153 - 3TET C59 105 4.407 3.561 0.145 - 3TET C60 106 4.283 3.500 0.173 - 3TET C61 107 4.169 3.578 0.208 - 3TET C62 108 4.183 3.712 0.205 - 3TET C63 109 4.042 3.507 0.237 - 3TET N3 110 3.925 3.578 0.184 - 3TET C64 111 4.018 3.492 0.390 - 3TET C65 112 4.467 3.972 -0.160 - 3TET C66 113 4.457 3.922 -0.293 - 3TET H39 114 4.145 3.779 -0.279 - 3TET H40 115 4.159 3.861 -0.051 - 3TET H41 116 4.302 3.910 0.393 - 3TET H42 117 4.399 4.298 0.611 - 3TET H43 118 4.313 4.348 0.470 - 3TET H44 119 4.496 4.321 0.465 - 3TET H45 120 4.449 4.278 0.244 - 3TET H46 121 4.435 4.187 0.013 - 3TET H47 122 4.513 3.750 0.125 - 3TET H48 123 4.493 3.496 0.129 - 3TET H49 124 4.287 3.392 0.172 - 3TET H50 125 4.099 3.775 0.237 - 3TET H51 126 4.041 3.408 0.190 - 3TET H52 127 3.887 3.656 0.237 - 3TET H53 128 4.105 3.441 0.433 - 3TET H54 129 3.930 3.434 0.419 - 3TET H55 130 4.013 3.587 0.444 - 3TET H56 131 4.554 4.028 -0.126 - 3TET H57 132 4.533 3.941 -0.368 - 4TET C67 133 3.842 3.535 0.083 - 4TET O7 134 3.857 3.424 0.035 - 4TET C68 135 3.737 3.625 0.027 - 4TET C69 136 3.771 3.750 -0.009 - 4TET C70 137 3.681 3.832 -0.078 - 4TET C71 138 3.555 3.782 -0.125 - 4TET C72 139 3.476 3.860 -0.214 - 4TET C73 140 3.449 4.005 -0.195 - 4TET C74 141 3.378 4.068 -0.294 - 4TET C75 142 3.347 4.008 -0.419 - 4TET O8 143 3.287 4.083 -0.520 - 4TET C76 144 3.317 4.045 -0.655 - 4TET C77 145 3.363 3.872 -0.430 - 4TET C78 146 3.426 3.797 -0.330 - 4TET C79 147 3.493 4.077 -0.076 - 4TET C80 148 3.579 4.187 -0.086 - 4TET C81 149 3.640 4.249 0.026 - 4TET C82 150 3.600 4.207 0.151 - 4TET C83 151 3.509 4.099 0.166 - 4TET C84 152 3.455 4.033 0.052 - 4TET C85 153 3.503 4.031 0.298 - 4TET N4 154 3.581 3.911 0.288 - 4TET C86 155 3.364 3.988 0.343 - 4TET C87 156 3.520 3.654 -0.089 - 4TET C88 157 3.608 3.577 -0.013 - 4TET H58 158 3.868 3.787 0.019 - 4TET H59 159 3.710 3.934 -0.099 - 4TET H60 160 3.355 4.173 -0.275 - 4TET H61 161 3.425 4.026 -0.656 - 4TET H62 162 3.293 4.127 -0.722 - 4TET H63 163 3.257 3.957 -0.679 - 4TET H64 164 3.334 3.822 -0.522 - 4TET H65 165 3.445 3.693 -0.348 - 4TET H66 166 3.612 4.227 -0.182 - 4TET H67 167 3.700 4.339 0.016 - 4TET H68 168 3.656 4.253 0.233 - 4TET H69 169 3.402 3.939 0.051 - 4TET H70 170 3.537 4.102 0.374 - 4TET H71 171 3.556 3.849 0.211 - 4TET H72 172 3.376 3.965 0.449 - 4TET H73 173 3.324 3.905 0.284 - 4TET H74 174 3.297 4.074 0.336 - 4TET H75 175 3.419 3.624 -0.115 - 4TET H76 176 3.570 3.478 0.011 - 5CAP C89 177 3.719 2.917 0.883 - 5CAP O9 178 3.793 2.970 0.773 - 5CAP H77 179 3.762 2.948 0.979 - 5CAP H78 180 3.719 2.808 0.879 - 5CAP H79 181 3.616 2.952 0.878 - 6CAP C90 182 3.945 4.078 0.231 - 6CAP C91 183 3.903 4.060 0.379 - 6CAP C92 184 3.910 4.198 0.447 - 6CAP C93 185 4.000 3.962 0.449 - 6CAP O10 186 3.761 4.025 0.396 - 6CAP C94 187 3.717 3.915 0.324 - 6CAP O11 188 3.778 3.815 0.291 - 6CAP H80 189 3.880 4.151 0.181 - 6CAP H81 190 3.946 3.983 0.178 - 6CAP H82 191 4.043 4.124 0.228 - 6CAP H83 192 3.857 4.276 0.391 - 6CAP H84 193 4.013 4.232 0.467 - 6CAP H85 194 3.864 4.180 0.545 - 6CAP H86 195 4.095 4.015 0.456 - 6CAP H87 196 3.960 3.936 0.547 - 6CAP H88 197 4.020 3.874 0.389 - 4.33883 4.33883 4.33883 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270000.0 - 197 - 1TET C1 1 3.655 2.910 0.602 - 1TET O1 2 3.634 2.792 0.607 - 1TET C2 3 3.776 2.960 0.544 - 1TET C3 4 3.794 3.100 0.525 - 1TET C4 5 3.917 3.157 0.475 - 1TET C5 6 4.018 3.069 0.438 - 1TET C6 7 4.139 3.125 0.373 - 1TET C7 8 4.167 3.100 0.237 - 1TET C8 9 4.294 3.151 0.189 - 1TET C9 10 4.377 3.223 0.267 - 1TET O2 11 4.493 3.265 0.205 - 1TET C10 12 4.564 3.379 0.260 - 1TET C11 13 4.342 3.257 0.399 - 1TET C12 14 4.221 3.211 0.451 - 1TET C13 15 4.087 3.021 0.140 - 1TET C14 16 4.138 2.928 0.052 - 1TET C15 17 4.051 2.877 -0.048 - 1TET C16 18 3.921 2.915 -0.067 - 1TET C17 19 3.869 3.015 0.018 - 1TET C18 20 3.955 3.070 0.119 - 1TET C19 21 3.721 3.056 0.013 - 1TET N1 22 3.714 3.171 -0.078 - 1TET C20 23 3.663 3.104 0.141 - 1TET C21 24 4.000 2.928 0.455 - 1TET C22 25 3.884 2.878 0.510 - 1TET H1 26 3.720 3.170 0.562 - 1TET H2 27 3.938 3.263 0.466 - 1TET H3 28 4.322 3.128 0.088 - 1TET H4 29 4.619 3.351 0.349 - 1TET H5 30 4.494 3.460 0.282 - 1TET H6 31 4.634 3.422 0.189 - 1TET H7 32 4.410 3.309 0.466 - 1TET H8 33 4.199 3.222 0.557 - 1TET H9 34 4.240 2.894 0.054 - 1TET H10 35 4.091 2.808 -0.122 - 1TET H11 36 3.859 2.877 -0.147 - 1TET H12 37 3.918 3.150 0.183 - 1TET H13 38 3.661 2.967 -0.013 - 1TET H14 39 3.770 3.252 -0.053 - 1TET H15 40 3.556 3.128 0.129 - 1TET H16 41 3.714 3.196 0.171 - 1TET H17 42 3.679 3.029 0.219 - 1TET H18 43 4.081 2.858 0.433 - 1TET H19 44 3.869 2.772 0.531 - 2TET C23 45 3.636 3.175 -0.195 - 2TET O3 46 3.555 3.083 -0.212 - 2TET C24 47 3.629 3.280 -0.292 - 2TET C25 48 3.691 3.406 -0.273 - 2TET C26 49 3.671 3.508 -0.371 - 2TET C27 50 3.614 3.479 -0.493 - 2TET C28 51 3.607 3.572 -0.608 - 2TET C29 52 3.705 3.598 -0.710 - 2TET C30 53 3.669 3.677 -0.821 - 2TET C31 54 3.545 3.742 -0.824 - 2TET O4 55 3.524 3.825 -0.931 - 2TET C32 56 3.547 3.763 -1.063 - 2TET C33 57 3.452 3.721 -0.725 - 2TET C34 58 3.482 3.635 -0.622 - 2TET C35 59 3.845 3.552 -0.689 - 2TET C36 60 3.877 3.418 -0.659 - 2TET C37 61 4.008 3.379 -0.645 - 2TET C38 62 4.109 3.473 -0.668 - 2TET C39 63 4.079 3.607 -0.695 - 2TET C40 64 3.947 3.647 -0.714 - 2TET C41 65 4.204 3.700 -0.718 - 2TET N2 66 4.230 3.762 -0.593 - 2TET C42 67 4.182 3.808 -0.821 - 2TET C43 68 3.559 3.352 -0.517 - 2TET C44 69 3.569 3.257 -0.412 - 2TET H20 70 3.745 3.429 -0.181 - 2TET H21 71 3.714 3.602 -0.339 - 2TET H22 72 3.740 3.707 -0.897 - 2TET H23 73 3.648 3.774 -1.103 - 2TET H24 74 3.481 3.809 -1.136 - 2TET H25 75 3.521 3.657 -1.058 - 2TET H26 76 3.354 3.761 -0.748 - 2TET H27 77 3.407 3.612 -0.547 - 2TET H28 78 3.800 3.347 -0.634 - 2TET H29 79 4.043 3.282 -0.612 - 2TET H30 80 4.210 3.436 -0.660 - 2TET H31 81 3.921 3.750 -0.739 - 2TET H32 82 4.280 3.630 -0.753 - 2TET H33 83 4.156 3.769 -0.524 - 2TET H34 84 4.280 3.853 -0.841 - 2TET H35 85 4.118 3.885 -0.778 - 2TET H36 86 4.141 3.766 -0.915 - 2TET H37 87 3.504 3.330 -0.609 - 2TET H38 88 3.529 3.157 -0.427 - 3TET C45 89 4.345 3.828 -0.553 - 3TET O5 90 4.442 3.846 -0.630 - 3TET C46 91 4.350 3.872 -0.413 - 3TET C47 92 4.251 3.829 -0.318 - 3TET C48 93 4.263 3.878 -0.183 - 3TET C49 94 4.379 3.956 -0.144 - 3TET C50 95 4.392 3.999 -0.006 - 3TET C51 96 4.366 3.911 0.106 - 3TET C52 97 4.354 3.971 0.232 - 3TET C53 98 4.390 4.104 0.258 - 3TET O6 99 4.379 4.162 0.381 - 3TET C54 100 4.497 4.232 0.426 - 3TET C55 101 4.443 4.175 0.150 - 3TET C56 102 4.451 4.123 0.027 - 3TET C57 103 4.338 3.764 0.086 - 3TET C58 104 4.423 3.684 0.021 - 3TET C59 105 4.391 3.551 0.003 - 3TET C60 106 4.278 3.494 0.056 - 3TET C61 107 4.194 3.570 0.133 - 3TET C62 108 4.224 3.706 0.151 - 3TET C63 109 4.069 3.508 0.194 - 3TET N3 110 3.952 3.581 0.155 - 3TET C64 111 4.077 3.514 0.349 - 3TET C65 112 4.477 3.986 -0.240 - 3TET C66 113 4.459 3.948 -0.370 - 3TET H39 114 4.162 3.774 -0.345 - 3TET H40 115 4.183 3.852 -0.115 - 3TET H41 116 4.310 3.916 0.314 - 3TET H42 117 4.522 4.205 0.530 - 3TET H43 118 4.477 4.340 0.425 - 3TET H44 119 4.580 4.205 0.361 - 3TET H45 120 4.480 4.274 0.170 - 3TET H46 121 4.470 4.187 -0.060 - 3TET H47 122 4.508 3.723 -0.034 - 3TET H48 123 4.458 3.489 -0.057 - 3TET H49 124 4.256 3.390 0.032 - 3TET H50 125 4.156 3.771 0.204 - 3TET H51 126 4.059 3.401 0.177 - 3TET H52 127 3.946 3.681 0.176 - 3TET H53 128 4.072 3.618 0.382 - 3TET H54 129 4.177 3.472 0.370 - 3TET H55 130 3.997 3.450 0.388 - 3TET H56 131 4.562 4.051 -0.224 - 3TET H57 132 4.536 3.979 -0.440 - 4TET C67 133 3.844 3.533 0.084 - 4TET O7 134 3.845 3.409 0.063 - 4TET C68 135 3.741 3.618 0.024 - 4TET C69 136 3.781 3.741 -0.027 - 4TET C70 137 3.684 3.821 -0.093 - 4TET C71 138 3.554 3.766 -0.117 - 4TET C72 139 3.452 3.841 -0.194 - 4TET C73 140 3.415 3.977 -0.166 - 4TET C74 141 3.315 4.035 -0.250 - 4TET C75 142 3.260 3.969 -0.355 - 4TET O8 143 3.157 4.020 -0.433 - 4TET C76 144 3.074 4.120 -0.377 - 4TET C77 145 3.312 3.844 -0.389 - 4TET C78 146 3.407 3.780 -0.306 - 4TET C79 147 3.480 4.052 -0.061 - 4TET C80 148 3.534 4.179 -0.085 - 4TET C81 149 3.602 4.258 0.016 - 4TET C82 150 3.614 4.197 0.136 - 4TET C83 151 3.563 4.071 0.164 - 4TET C84 152 3.499 3.994 0.066 - 4TET C85 153 3.593 4.018 0.303 - 4TET N4 154 3.680 3.906 0.291 - 4TET C86 155 3.475 3.981 0.391 - 4TET C87 156 3.525 3.634 -0.069 - 4TET C88 157 3.619 3.560 0.000 - 4TET H58 158 3.881 3.779 -0.010 - 4TET H59 159 3.707 3.918 -0.137 - 4TET H60 160 3.286 4.139 -0.237 - 4TET H61 161 3.039 4.089 -0.279 - 4TET H62 162 2.988 4.129 -0.445 - 4TET H63 163 3.124 4.217 -0.368 - 4TET H64 164 3.285 3.787 -0.478 - 4TET H65 165 3.442 3.681 -0.335 - 4TET H66 166 3.510 4.233 -0.176 - 4TET H67 167 3.648 4.353 -0.008 - 4TET H68 168 3.664 4.253 0.215 - 4TET H69 169 3.448 3.901 0.088 - 4TET H70 170 3.647 4.097 0.358 - 4TET H71 171 3.673 3.860 0.201 - 4TET H72 172 3.410 4.067 0.408 - 4TET H73 173 3.514 3.948 0.488 - 4TET H74 174 3.414 3.897 0.355 - 4TET H75 175 3.428 3.592 -0.088 - 4TET H76 176 3.599 3.456 0.025 - 5CAP C89 177 3.474 2.978 0.753 - 5CAP O9 178 3.567 3.010 0.651 - 5CAP H77 179 3.516 2.951 0.850 - 5CAP H78 180 3.429 2.883 0.721 - 5CAP H79 181 3.393 3.050 0.754 - 6CAP C90 182 4.078 3.949 0.501 - 6CAP C91 183 3.931 3.938 0.546 - 6CAP C92 184 3.916 4.041 0.660 - 6CAP C93 185 3.901 3.805 0.609 - 6CAP O10 186 3.833 3.979 0.450 - 6CAP C94 187 3.802 3.897 0.350 - 6CAP O11 188 3.869 3.798 0.314 - 6CAP H80 189 4.094 3.884 0.415 - 6CAP H81 190 4.155 3.927 0.576 - 6CAP H82 191 4.101 4.054 0.482 - 6CAP H83 192 3.993 4.031 0.737 - 6CAP H84 193 3.820 4.022 0.707 - 6CAP H85 194 3.928 4.141 0.616 - 6CAP H86 195 3.802 3.789 0.649 - 6CAP H87 196 3.917 3.725 0.537 - 6CAP H88 197 3.969 3.792 0.695 - 4.33096 4.33096 4.33096 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284000.0 - 197 - 1TET C1 1 3.839 2.946 0.665 - 1TET O1 2 3.736 2.909 0.721 - 1TET C2 3 3.895 2.861 0.554 - 1TET C3 4 4.022 2.891 0.503 - 1TET C4 5 4.080 2.811 0.404 - 1TET C5 6 4.012 2.705 0.341 - 1TET C6 7 4.060 2.625 0.223 - 1TET C7 8 4.125 2.687 0.104 - 1TET C8 9 4.181 2.606 0.006 - 1TET C9 10 4.182 2.466 0.020 - 1TET O2 11 4.241 2.396 -0.082 - 1TET C10 12 4.199 2.257 -0.109 - 1TET C11 13 4.115 2.407 0.130 - 1TET C12 14 4.061 2.482 0.235 - 1TET C13 15 4.122 2.831 0.080 - 1TET C14 16 4.230 2.895 0.015 - 1TET C15 17 4.209 3.028 -0.021 - 1TET C16 18 4.103 3.109 0.017 - 1TET C17 19 4.000 3.045 0.087 - 1TET C18 20 4.008 2.912 0.119 - 1TET C19 21 3.875 3.123 0.131 - 1TET N1 22 3.837 3.226 0.032 - 1TET C20 23 3.898 3.205 0.264 - 1TET C21 24 3.879 2.682 0.392 - 1TET C22 25 3.821 2.756 0.499 - 1TET H1 26 4.081 2.977 0.534 - 1TET H2 27 4.179 2.838 0.366 - 1TET H3 28 4.231 2.644 -0.081 - 1TET H4 29 4.237 2.184 -0.036 - 1TET H5 30 4.245 2.218 -0.200 - 1TET H6 31 4.090 2.248 -0.126 - 1TET H7 32 4.119 2.300 0.149 - 1TET H8 33 4.031 2.430 0.327 - 1TET H9 34 4.322 2.844 -0.011 - 1TET H10 35 4.291 3.074 -0.076 - 1TET H11 36 4.105 3.213 -0.012 - 1TET H12 37 3.918 2.865 0.157 - 1TET H13 38 3.788 3.057 0.147 - 1TET H14 39 3.862 3.321 0.059 - 1TET H15 40 3.930 3.134 0.339 - 1TET H16 41 3.800 3.240 0.299 - 1TET H17 42 3.972 3.285 0.251 - 1TET H18 43 3.816 2.602 0.353 - 1TET H19 44 3.720 2.729 0.529 - 2TET C23 45 3.724 3.221 -0.051 - 2TET O3 46 3.646 3.130 -0.025 - 2TET C24 47 3.705 3.304 -0.172 - 2TET C25 48 3.785 3.412 -0.206 - 2TET C26 49 3.765 3.487 -0.323 - 2TET C27 50 3.666 3.447 -0.410 - 2TET C28 51 3.645 3.514 -0.539 - 2TET C29 52 3.746 3.570 -0.623 - 2TET C30 53 3.720 3.628 -0.746 - 2TET C31 54 3.596 3.630 -0.802 - 2TET O4 55 3.582 3.697 -0.919 - 2TET C32 56 3.461 3.690 -0.996 - 2TET C33 57 3.491 3.591 -0.710 - 2TET C34 58 3.515 3.525 -0.592 - 2TET C35 59 3.888 3.556 -0.595 - 2TET C36 60 3.944 3.432 -0.569 - 2TET C37 61 4.082 3.415 -0.550 - 2TET C38 62 4.172 3.520 -0.571 - 2TET C39 63 4.124 3.645 -0.597 - 2TET C40 64 3.982 3.664 -0.609 - 2TET C41 65 4.219 3.760 -0.611 - 2TET N2 66 4.209 3.837 -0.480 - 2TET C42 67 4.186 3.841 -0.733 - 2TET C43 68 3.592 3.338 -0.377 - 2TET C44 69 3.606 3.264 -0.265 - 2TET H20 70 3.866 3.441 -0.140 - 2TET H21 71 3.828 3.573 -0.347 - 2TET H22 72 3.792 3.668 -0.816 - 2TET H23 73 3.383 3.763 -0.972 - 2TET H24 74 3.417 3.591 -0.985 - 2TET H25 75 3.491 3.693 -1.102 - 2TET H26 76 3.389 3.612 -0.740 - 2TET H27 77 3.424 3.500 -0.537 - 2TET H28 78 3.878 3.347 -0.568 - 2TET H29 79 4.125 3.317 -0.538 - 2TET H30 80 4.276 3.498 -0.555 - 2TET H31 81 3.943 3.765 -0.615 - 2TET H32 82 4.321 3.722 -0.626 - 2TET H33 83 4.121 3.837 -0.428 - 2TET H34 84 4.256 3.922 -0.749 - 2TET H35 85 4.086 3.885 -0.726 - 2TET H36 86 4.190 3.777 -0.822 - 2TET H37 87 3.515 3.305 -0.447 - 2TET H38 88 3.543 3.178 -0.245 - 3TET C45 89 4.322 3.896 -0.436 - 3TET O5 90 4.426 3.906 -0.504 - 3TET C46 91 4.331 3.972 -0.306 - 3TET C47 92 4.446 4.045 -0.270 - 3TET C48 93 4.454 4.096 -0.136 - 3TET C49 94 4.349 4.082 -0.053 - 3TET C50 95 4.350 4.148 0.083 - 3TET C51 96 4.322 4.076 0.203 - 3TET C52 97 4.299 4.145 0.321 - 3TET C53 98 4.294 4.285 0.336 - 3TET O6 99 4.281 4.347 0.463 - 3TET C54 100 4.260 4.489 0.469 - 3TET C55 101 4.321 4.359 0.214 - 3TET C56 102 4.343 4.288 0.090 - 3TET C57 103 4.315 3.936 0.207 - 3TET C58 104 4.434 3.868 0.193 - 3TET C59 105 4.441 3.732 0.204 - 3TET C60 106 4.323 3.660 0.225 - 3TET C61 107 4.199 3.729 0.236 - 3TET C62 108 4.202 3.874 0.235 - 3TET C63 109 4.066 3.658 0.254 - 3TET N3 110 3.971 3.708 0.159 - 3TET C64 111 4.004 3.677 0.391 - 3TET C65 112 4.233 4.019 -0.091 - 3TET C66 113 4.222 3.964 -0.218 - 3TET H39 114 4.531 4.054 -0.336 - 3TET H40 115 4.546 4.145 -0.104 - 3TET H41 116 4.290 4.088 0.413 - 3TET H42 117 4.249 4.521 0.573 - 3TET H43 118 4.172 4.519 0.412 - 3TET H44 119 4.345 4.542 0.426 - 3TET H45 120 4.334 4.467 0.205 - 3TET H46 121 4.357 4.345 -0.001 - 3TET H47 122 4.524 3.928 0.179 - 3TET H48 123 4.538 3.684 0.201 - 3TET H49 124 4.327 3.552 0.235 - 3TET H50 125 4.112 3.934 0.252 - 3TET H51 126 4.085 3.551 0.241 - 3TET H52 127 3.960 3.809 0.147 - 3TET H53 128 4.072 3.651 0.472 - 3TET H54 129 3.911 3.620 0.404 - 3TET H55 130 3.971 3.781 0.396 - 3TET H56 131 4.155 4.018 -0.016 - 3TET H57 132 4.124 3.917 -0.224 - 4TET C67 133 3.873 3.632 0.096 - 4TET O7 134 3.865 3.514 0.116 - 4TET C68 135 3.771 3.685 0.009 - 4TET C69 136 3.644 3.622 -0.016 - 4TET C70 137 3.549 3.685 -0.100 - 4TET C71 138 3.574 3.808 -0.162 - 4TET C72 139 3.469 3.864 -0.248 - 4TET C73 140 3.417 3.993 -0.227 - 4TET C74 141 3.326 4.044 -0.318 - 4TET C75 142 3.281 3.964 -0.426 - 4TET O8 143 3.183 4.010 -0.517 - 4TET C76 144 3.125 4.141 -0.501 - 4TET C77 145 3.334 3.839 -0.446 - 4TET C78 146 3.426 3.783 -0.353 - 4TET C79 147 3.459 4.082 -0.119 - 4TET C80 148 3.486 4.219 -0.130 - 4TET C81 149 3.529 4.287 -0.017 - 4TET C82 150 3.541 4.227 0.105 - 4TET C83 151 3.501 4.093 0.125 - 4TET C84 152 3.464 4.026 0.014 - 4TET C85 153 3.519 4.020 0.255 - 4TET N4 154 3.649 3.951 0.253 - 4TET C86 155 3.412 3.912 0.278 - 4TET C87 156 3.700 3.866 -0.145 - 4TET C88 157 3.795 3.807 -0.061 - 4TET H58 158 3.613 3.523 0.017 - 4TET H59 159 3.452 3.637 -0.116 - 4TET H60 160 3.289 4.144 -0.297 - 4TET H61 161 3.048 4.143 -0.423 - 4TET H62 162 3.074 4.165 -0.596 - 4TET H63 163 3.196 4.220 -0.477 - 4TET H64 164 3.306 3.782 -0.535 - 4TET H65 165 3.474 3.686 -0.370 - 4TET H66 166 3.486 4.267 -0.228 - 4TET H67 167 3.558 4.391 -0.025 - 4TET H68 168 3.583 4.284 0.186 - 4TET H69 169 3.446 3.920 0.018 - 4TET H70 170 3.504 4.089 0.338 - 4TET H71 171 3.670 3.880 0.182 - 4TET H72 172 3.415 3.864 0.375 - 4TET H73 173 3.427 3.836 0.202 - 4TET H74 174 3.312 3.955 0.263 - 4TET H75 175 3.715 3.962 -0.195 - 4TET H76 176 3.890 3.859 -0.057 - 5CAP C89 177 3.847 3.133 0.804 - 5CAP O9 178 3.902 3.057 0.694 - 5CAP H77 179 3.908 3.223 0.816 - 5CAP H78 180 3.836 3.078 0.899 - 5CAP H79 181 3.748 3.168 0.775 - 6CAP C90 182 3.821 4.316 0.480 - 6CAP C91 183 3.873 4.204 0.398 - 6CAP C92 184 3.980 4.126 0.466 - 6CAP C93 185 3.927 4.267 0.273 - 6CAP O10 186 3.758 4.125 0.366 - 6CAP C94 187 3.763 4.020 0.284 - 6CAP O11 188 3.861 3.980 0.225 - 6CAP H80 189 3.805 4.276 0.581 - 6CAP H81 190 3.730 4.362 0.440 - 6CAP H82 191 3.893 4.399 0.479 - 6CAP H83 192 4.021 4.039 0.413 - 6CAP H84 193 3.932 4.077 0.551 - 6CAP H85 194 4.068 4.187 0.485 - 6CAP H86 195 3.847 4.315 0.215 - 6CAP H87 196 4.001 4.344 0.297 - 6CAP H88 197 3.972 4.192 0.208 - 4.35534 4.35534 4.35534 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286000.0 - 197 - 1TET C1 1 3.966 2.535 -0.130 - 1TET O1 2 4.012 2.421 -0.100 - 1TET C2 3 4.028 2.651 -0.061 - 1TET C3 4 3.963 2.775 -0.063 - 1TET C4 5 4.026 2.882 0.007 - 1TET C5 6 4.139 2.859 0.086 - 1TET C6 7 4.194 2.977 0.163 - 1TET C7 8 4.118 3.054 0.261 - 1TET C8 9 4.179 3.162 0.325 - 1TET C9 10 4.311 3.190 0.309 - 1TET O2 11 4.360 3.292 0.386 - 1TET C10 12 4.503 3.303 0.403 - 1TET C11 13 4.387 3.107 0.230 - 1TET C12 14 4.332 3.010 0.152 - 1TET C13 15 3.973 3.023 0.286 - 1TET C14 16 3.931 2.894 0.316 - 1TET C15 17 3.799 2.858 0.332 - 1TET C16 18 3.703 2.954 0.317 - 1TET C17 19 3.733 3.087 0.281 - 1TET C18 20 3.876 3.125 0.273 - 1TET C19 21 3.625 3.184 0.251 - 1TET N1 22 3.650 3.265 0.132 - 1TET C20 23 3.604 3.284 0.369 - 1TET C21 24 4.208 2.738 0.083 - 1TET C22 25 4.154 2.633 0.007 - 1TET H1 26 3.871 2.795 -0.117 - 1TET H2 27 3.983 2.980 0.000 - 1TET H3 28 4.118 3.218 0.395 - 1TET H4 29 4.530 3.368 0.487 - 1TET H5 30 4.546 3.328 0.305 - 1TET H6 31 4.547 3.204 0.417 - 1TET H7 32 4.494 3.118 0.219 - 1TET H8 33 4.394 2.957 0.079 - 1TET H9 34 4.007 2.816 0.329 - 1TET H10 35 3.768 2.758 0.360 - 1TET H11 36 3.602 2.915 0.319 - 1TET H12 37 3.905 3.223 0.238 - 1TET H13 38 3.532 3.126 0.250 - 1TET H14 39 3.732 3.326 0.133 - 1TET H15 40 3.687 3.353 0.380 - 1TET H16 41 3.596 3.220 0.458 - 1TET H17 42 3.509 3.336 0.355 - 1TET H18 43 4.307 2.724 0.125 - 1TET H19 44 4.213 2.543 -0.008 - 2TET C23 45 3.575 3.255 0.016 - 2TET O3 46 3.480 3.179 0.021 - 2TET C24 47 3.602 3.344 -0.100 - 2TET C25 48 3.722 3.411 -0.120 - 2TET C26 49 3.734 3.488 -0.248 - 2TET C27 50 3.625 3.505 -0.335 - 2TET C28 51 3.634 3.582 -0.466 - 2TET C29 52 3.740 3.568 -0.560 - 2TET C30 53 3.740 3.656 -0.666 - 2TET C31 54 3.648 3.758 -0.678 - 2TET O4 55 3.655 3.857 -0.776 - 2TET C32 56 3.761 3.854 -0.871 - 2TET C33 57 3.541 3.761 -0.590 - 2TET C34 58 3.529 3.675 -0.485 - 2TET C35 59 3.853 3.477 -0.544 - 2TET C36 60 3.828 3.342 -0.500 - 2TET C37 61 3.933 3.253 -0.485 - 2TET C38 62 4.068 3.297 -0.491 - 2TET C39 63 4.095 3.426 -0.528 - 2TET C40 64 3.990 3.514 -0.557 - 2TET C41 65 4.238 3.471 -0.548 - 2TET N2 66 4.257 3.576 -0.450 - 2TET C42 67 4.252 3.537 -0.686 - 2TET C43 68 3.510 3.440 -0.313 - 2TET C44 69 3.499 3.360 -0.196 - 2TET H20 70 3.802 3.429 -0.049 - 2TET H21 71 3.828 3.540 -0.264 - 2TET H22 72 3.819 3.644 -0.740 - 2TET H23 73 3.860 3.868 -0.827 - 2TET H24 74 3.735 3.937 -0.936 - 2TET H25 75 3.748 3.761 -0.928 - 2TET H26 76 3.467 3.838 -0.605 - 2TET H27 77 3.454 3.689 -0.408 - 2TET H28 78 3.730 3.295 -0.488 - 2TET H29 79 3.905 3.150 -0.464 - 2TET H30 80 4.145 3.227 -0.463 - 2TET H31 81 4.014 3.613 -0.596 - 2TET H32 82 4.305 3.387 -0.533 - 2TET H33 83 4.182 3.595 -0.383 - 2TET H34 84 4.205 3.484 -0.769 - 2TET H35 85 4.358 3.538 -0.711 - 2TET H36 86 4.203 3.635 -0.688 - 2TET H37 87 3.427 3.449 -0.382 - 2TET H38 88 3.405 3.307 -0.191 - 3TET C45 89 4.382 3.631 -0.422 - 3TET O5 90 4.489 3.603 -0.477 - 3TET C46 91 4.391 3.732 -0.314 - 3TET C47 92 4.272 3.763 -0.247 - 3TET C48 93 4.278 3.861 -0.142 - 3TET C49 94 4.393 3.915 -0.102 - 3TET C50 95 4.394 4.014 0.006 - 3TET C51 96 4.343 3.985 0.135 - 3TET C52 97 4.345 4.088 0.230 - 3TET C53 98 4.387 4.218 0.204 - 3TET O6 99 4.358 4.311 0.299 - 3TET C54 100 4.440 4.427 0.301 - 3TET C55 101 4.431 4.244 0.073 - 3TET C56 102 4.439 4.143 -0.024 - 3TET C57 103 4.314 3.845 0.171 - 3TET C58 104 4.412 3.750 0.164 - 3TET C59 105 4.386 3.619 0.206 - 3TET C60 106 4.264 3.590 0.273 - 3TET C61 107 4.159 3.686 0.262 - 3TET C62 108 4.185 3.812 0.215 - 3TET C63 109 4.018 3.636 0.307 - 3TET N3 110 3.923 3.688 0.213 - 3TET C64 111 3.978 3.678 0.448 - 3TET C65 112 4.513 3.880 -0.162 - 3TET C66 113 4.509 3.795 -0.274 - 3TET H39 114 4.174 3.726 -0.276 - 3TET H40 115 4.187 3.904 -0.104 - 3TET H41 116 4.311 4.077 0.331 - 3TET H42 117 4.401 4.503 0.232 - 3TET H43 118 4.543 4.403 0.272 - 3TET H44 119 4.447 4.467 0.403 - 3TET H45 120 4.463 4.344 0.047 - 3TET H46 121 4.464 4.167 -0.127 - 3TET H47 122 4.516 3.765 0.134 - 3TET H48 123 4.469 3.551 0.199 - 3TET H49 124 4.246 3.494 0.321 - 3TET H50 125 4.110 3.890 0.214 - 3TET H51 126 4.019 3.527 0.301 - 3TET H52 127 3.922 3.790 0.219 - 3TET H53 128 4.050 3.639 0.521 - 3TET H54 129 3.875 3.649 0.469 - 3TET H55 130 3.978 3.787 0.459 - 3TET H56 131 4.604 3.922 -0.122 - 3TET H57 132 4.600 3.784 -0.332 - 4TET C67 133 3.810 3.619 0.174 - 4TET O7 134 3.790 3.504 0.205 - 4TET C68 135 3.700 3.680 0.093 - 4TET C69 136 3.568 3.633 0.109 - 4TET C70 137 3.462 3.685 0.025 - 4TET C71 138 3.492 3.786 -0.064 - 4TET C72 139 3.382 3.836 -0.154 - 4TET C73 140 3.367 3.975 -0.193 - 4TET C74 141 3.261 4.011 -0.287 - 4TET C75 142 3.173 3.917 -0.341 - 4TET O8 143 3.078 3.972 -0.419 - 4TET C76 144 2.955 3.898 -0.440 - 4TET C77 145 3.185 3.781 -0.300 - 4TET C78 146 3.285 3.741 -0.212 - 4TET C79 147 3.444 4.088 -0.134 - 4TET C80 148 3.496 4.184 -0.216 - 4TET C81 149 3.585 4.289 -0.170 - 4TET C82 150 3.604 4.295 -0.034 - 4TET C83 151 3.553 4.201 0.053 - 4TET C84 152 3.481 4.094 0.000 - 4TET C85 153 3.608 4.199 0.195 - 4TET N4 154 3.676 4.077 0.214 - 4TET C86 155 3.480 4.228 0.290 - 4TET C87 156 3.621 3.836 -0.075 - 4TET C88 157 3.724 3.783 -0.001 - 4TET H58 158 3.543 3.556 0.182 - 4TET H59 159 3.358 3.653 0.030 - 4TET H60 160 3.241 4.114 -0.315 - 4TET H61 161 2.881 3.947 -0.503 - 4TET H62 162 2.911 3.889 -0.340 - 4TET H63 163 2.979 3.798 -0.479 - 4TET H64 164 3.112 3.710 -0.338 - 4TET H65 165 3.285 3.637 -0.185 - 4TET H66 166 3.488 4.174 -0.323 - 4TET H67 167 3.633 4.361 -0.236 - 4TET H68 168 3.686 4.360 -0.006 - 4TET H69 169 3.426 4.016 0.051 - 4TET H70 170 3.676 4.283 0.208 - 4TET H71 171 3.663 4.004 0.144 - 4TET H72 172 3.514 4.219 0.394 - 4TET H73 173 3.400 4.154 0.278 - 4TET H74 174 3.433 4.326 0.282 - 4TET H75 175 3.636 3.900 -0.161 - 4TET H76 176 3.823 3.816 -0.031 - 5CAP C89 177 3.816 2.445 -0.297 - 5CAP O9 178 3.870 2.559 -0.223 - 5CAP H77 179 3.732 2.483 -0.356 - 5CAP H78 180 3.772 2.371 -0.230 - 5CAP H79 181 3.889 2.399 -0.364 - 6CAP C90 182 3.922 4.084 0.585 - 6CAP C91 183 3.916 4.191 0.468 - 6CAP C92 184 4.046 4.201 0.387 - 6CAP C93 185 3.889 4.331 0.532 - 6CAP O10 186 3.799 4.170 0.385 - 6CAP C94 187 3.783 4.066 0.299 - 6CAP O11 188 3.853 3.968 0.287 - 6CAP H80 189 3.919 3.982 0.544 - 6CAP H81 190 3.836 4.097 0.651 - 6CAP H82 191 4.006 4.095 0.654 - 6CAP H83 192 4.076 4.105 0.345 - 6CAP H84 193 4.126 4.242 0.449 - 6CAP H85 194 4.035 4.268 0.301 - 6CAP H86 195 3.896 4.408 0.456 - 6CAP H87 196 3.788 4.335 0.575 - 6CAP H88 197 3.964 4.354 0.608 - 4.33674 4.33674 4.33674 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290000.0 - 197 - 1TET C1 1 3.558 2.817 -0.151 - 1TET O1 2 3.521 2.706 -0.193 - 1TET C2 3 3.705 2.842 -0.135 - 1TET C3 4 3.753 2.978 -0.143 - 1TET C4 5 3.889 3.009 -0.138 - 1TET C5 6 3.983 2.914 -0.106 - 1TET C6 7 4.124 2.954 -0.102 - 1TET C7 8 4.193 2.944 0.019 - 1TET C8 9 4.335 2.960 0.022 - 1TET C9 10 4.403 2.989 -0.092 - 1TET O2 11 4.545 2.993 -0.081 - 1TET C10 12 4.617 3.060 -0.184 - 1TET C11 13 4.338 2.987 -0.216 - 1TET C12 14 4.193 2.976 -0.219 - 1TET C13 15 4.125 2.939 0.152 - 1TET C14 16 4.142 2.822 0.231 - 1TET C15 17 4.084 2.820 0.356 - 1TET C16 18 4.005 2.925 0.402 - 1TET C17 19 3.990 3.042 0.320 - 1TET C18 20 4.047 3.050 0.191 - 1TET C19 21 3.904 3.151 0.375 - 1TET N1 22 3.841 3.220 0.262 - 1TET C20 23 3.984 3.255 0.454 - 1TET C21 24 3.936 2.784 -0.094 - 1TET C22 25 3.803 2.746 -0.106 - 1TET H1 26 3.686 3.058 -0.173 - 1TET H2 27 3.914 3.113 -0.158 - 1TET H3 28 4.384 2.960 0.119 - 1TET H4 29 4.722 3.059 -0.151 - 1TET H5 30 4.585 3.165 -0.190 - 1TET H6 31 4.610 3.009 -0.280 - 1TET H7 32 4.396 3.001 -0.307 - 1TET H8 33 4.143 2.966 -0.315 - 1TET H9 34 4.202 2.739 0.193 - 1TET H10 35 4.100 2.734 0.419 - 1TET H11 36 3.960 2.928 0.501 - 1TET H12 37 4.038 3.136 0.125 - 1TET H13 38 3.825 3.111 0.439 - 1TET H14 39 3.896 3.287 0.209 - 1TET H15 40 4.043 3.311 0.381 - 1TET H16 41 4.057 3.196 0.511 - 1TET H17 42 3.915 3.317 0.514 - 1TET H18 43 4.009 2.710 -0.062 - 1TET H19 44 3.766 2.647 -0.084 - 2TET C23 45 3.721 3.184 0.204 - 2TET O3 46 3.661 3.090 0.257 - 2TET C24 47 3.675 3.236 0.076 - 2TET C25 48 3.747 3.333 0.006 - 2TET C26 49 3.705 3.385 -0.115 - 2TET C27 50 3.595 3.337 -0.177 - 2TET C28 51 3.549 3.398 -0.304 - 2TET C29 52 3.640 3.420 -0.413 - 2TET C30 53 3.593 3.483 -0.523 - 2TET C31 54 3.461 3.522 -0.542 - 2TET O4 55 3.412 3.580 -0.656 - 2TET C32 56 3.496 3.562 -0.775 - 2TET C33 57 3.374 3.504 -0.433 - 2TET C34 58 3.416 3.441 -0.312 - 2TET C35 59 3.778 3.375 -0.415 - 2TET C36 60 3.804 3.241 -0.391 - 2TET C37 61 3.932 3.188 -0.398 - 2TET C38 62 4.038 3.268 -0.434 - 2TET C39 63 4.021 3.410 -0.455 - 2TET C40 64 3.885 3.463 -0.445 - 2TET C41 65 4.134 3.503 -0.483 - 2TET N2 66 4.147 3.619 -0.387 - 2TET C42 67 4.134 3.565 -0.622 - 2TET C43 68 3.514 3.241 -0.108 - 2TET C44 69 3.548 3.196 0.022 - 2TET H20 70 3.834 3.381 0.050 - 2TET H21 71 3.761 3.465 -0.165 - 2TET H22 72 3.661 3.496 -0.607 - 2TET H23 73 3.532 3.461 -0.796 - 2TET H24 74 3.587 3.622 -0.765 - 2TET H25 75 3.444 3.609 -0.859 - 2TET H26 76 3.273 3.537 -0.447 - 2TET H27 77 3.346 3.425 -0.231 - 2TET H28 78 3.720 3.175 -0.374 - 2TET H29 79 3.943 3.083 -0.374 - 2TET H30 80 4.134 3.219 -0.445 - 2TET H31 81 3.865 3.566 -0.474 - 2TET H32 82 4.225 3.443 -0.477 - 2TET H33 83 4.064 3.637 -0.331 - 2TET H34 84 4.100 3.495 -0.699 - 2TET H35 85 4.233 3.596 -0.655 - 2TET H36 86 4.059 3.646 -0.632 - 2TET H37 87 3.428 3.197 -0.159 - 2TET H38 88 3.490 3.120 0.073 - 3TET C45 89 4.272 3.682 -0.361 - 3TET O5 90 4.365 3.653 -0.436 - 3TET C46 91 4.280 3.782 -0.247 - 3TET C47 92 4.190 3.791 -0.141 - 3TET C48 93 4.208 3.883 -0.037 - 3TET C49 94 4.322 3.962 -0.033 - 3TET C50 95 4.346 4.057 0.079 - 3TET C51 96 4.341 4.021 0.214 - 3TET C52 97 4.345 4.127 0.305 - 3TET C53 98 4.374 4.262 0.274 - 3TET O6 99 4.390 4.346 0.375 - 3TET C54 100 4.461 4.475 0.353 - 3TET C55 101 4.381 4.291 0.137 - 3TET C56 102 4.372 4.189 0.042 - 3TET C57 103 4.304 3.886 0.258 - 3TET C58 104 4.380 3.781 0.208 - 3TET C59 105 4.347 3.649 0.237 - 3TET C60 106 4.238 3.623 0.324 - 3TET C61 107 4.163 3.727 0.372 - 3TET C62 108 4.195 3.860 0.339 - 3TET C63 109 4.025 3.699 0.439 - 3TET N3 110 3.934 3.747 0.337 - 3TET C64 111 4.000 3.774 0.568 - 3TET C65 112 4.412 3.960 -0.138 - 3TET C66 113 4.389 3.874 -0.244 - 3TET H39 114 4.110 3.719 -0.127 - 3TET H40 115 4.136 3.883 0.045 - 3TET H41 116 4.352 4.101 0.410 - 3TET H42 117 4.563 4.465 0.315 - 3TET H43 118 4.474 4.536 0.443 - 3TET H44 119 4.410 4.537 0.279 - 3TET H45 120 4.402 4.391 0.101 - 3TET H46 121 4.367 4.217 -0.063 - 3TET H47 122 4.471 3.795 0.153 - 3TET H48 123 4.404 3.564 0.200 - 3TET H49 124 4.195 3.523 0.335 - 3TET H50 125 4.129 3.943 0.360 - 3TET H51 126 4.014 3.593 0.464 - 3TET H52 127 3.900 3.843 0.344 - 3TET H53 128 4.020 3.881 0.558 - 3TET H54 129 4.060 3.733 0.649 - 3TET H55 130 3.899 3.768 0.609 - 3TET H56 131 4.492 4.032 -0.144 - 3TET H57 132 4.466 3.869 -0.320 - 4TET C67 133 3.872 3.663 0.246 - 4TET O7 134 3.901 3.542 0.263 - 4TET C68 135 3.798 3.715 0.134 - 4TET C69 136 3.686 3.655 0.078 - 4TET C70 137 3.618 3.712 -0.030 - 4TET C71 138 3.656 3.834 -0.081 - 4TET C72 139 3.584 3.881 -0.199 - 4TET C73 140 3.525 4.011 -0.202 - 4TET C74 141 3.448 4.039 -0.318 - 4TET C75 142 3.436 3.949 -0.430 - 4TET O8 143 3.374 3.984 -0.545 - 4TET C76 144 3.348 3.894 -0.644 - 4TET C77 145 3.506 3.830 -0.417 - 4TET C78 146 3.581 3.799 -0.307 - 4TET C79 147 3.526 4.122 -0.099 - 4TET C80 148 3.554 4.251 -0.139 - 4TET C81 149 3.565 4.358 -0.049 - 4TET C82 150 3.553 4.329 0.087 - 4TET C83 151 3.525 4.197 0.127 - 4TET C84 152 3.509 4.095 0.034 - 4TET C85 153 3.518 4.174 0.282 - 4TET N4 154 3.615 4.084 0.331 - 4TET C86 155 3.374 4.118 0.311 - 4TET C87 156 3.759 3.897 -0.021 - 4TET C88 157 3.828 3.840 0.088 - 4TET H58 158 3.651 3.560 0.117 - 4TET H59 159 3.537 3.659 -0.078 - 4TET H60 160 3.391 4.131 -0.321 - 4TET H61 161 3.311 3.798 -0.609 - 4TET H62 162 3.440 3.883 -0.702 - 4TET H63 163 3.275 3.936 -0.714 - 4TET H64 164 3.507 3.769 -0.507 - 4TET H65 165 3.625 3.699 -0.305 - 4TET H66 166 3.563 4.268 -0.245 - 4TET H67 167 3.610 4.447 -0.091 - 4TET H68 168 3.575 4.409 0.158 - 4TET H69 169 3.490 3.996 0.072 - 4TET H70 170 3.527 4.273 0.327 - 4TET H71 171 3.596 3.984 0.319 - 4TET H72 172 3.294 4.192 0.300 - 4TET H73 173 3.370 4.075 0.412 - 4TET H74 174 3.353 4.037 0.241 - 4TET H75 175 3.784 3.997 -0.053 - 4TET H76 176 3.909 3.899 0.128 - 5CAP C89 177 3.332 2.899 -0.110 - 5CAP O9 178 3.476 2.920 -0.101 - 5CAP H77 179 3.311 2.811 -0.049 - 5CAP H78 180 3.291 2.884 -0.210 - 5CAP H79 181 3.280 2.986 -0.067 - 6CAP C90 182 4.033 4.245 0.401 - 6CAP C91 183 3.923 4.272 0.298 - 6CAP C92 184 3.955 4.209 0.163 - 6CAP C93 185 3.910 4.423 0.278 - 6CAP O10 186 3.797 4.239 0.352 - 6CAP C94 187 3.748 4.111 0.355 - 6CAP O11 188 3.818 4.017 0.378 - 6CAP H80 189 4.051 4.138 0.414 - 6CAP H81 190 4.005 4.276 0.502 - 6CAP H82 191 4.130 4.291 0.382 - 6CAP H83 192 4.051 4.249 0.128 - 6CAP H84 193 3.880 4.242 0.090 - 6CAP H85 194 3.968 4.101 0.159 - 6CAP H86 195 3.998 4.459 0.225 - 6CAP H87 196 3.824 4.455 0.218 - 6CAP H88 197 3.905 4.474 0.374 - 4.33647 4.33647 4.33647 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296000.0 - 197 - 1TET C1 1 4.024 2.497 -0.125 - 1TET O1 2 4.030 2.392 -0.070 - 1TET C2 3 4.074 2.610 -0.052 - 1TET C3 4 4.183 2.600 0.038 - 1TET C4 5 4.231 2.713 0.108 - 1TET C5 6 4.162 2.832 0.090 - 1TET C6 7 4.211 2.948 0.164 - 1TET C7 8 4.136 3.030 0.251 - 1TET C8 9 4.192 3.139 0.318 - 1TET C9 10 4.323 3.172 0.298 - 1TET O2 11 4.359 3.287 0.373 - 1TET C10 12 4.467 3.263 0.463 - 1TET C11 13 4.407 3.086 0.220 - 1TET C12 14 4.345 2.978 0.147 - 1TET C13 15 3.994 3.003 0.283 - 1TET C14 16 3.955 2.871 0.314 - 1TET C15 17 3.820 2.835 0.341 - 1TET C16 18 3.721 2.933 0.324 - 1TET C17 19 3.756 3.065 0.293 - 1TET C18 20 3.890 3.097 0.270 - 1TET C19 21 3.648 3.166 0.284 - 1TET N1 22 3.643 3.237 0.162 - 1TET C20 23 3.679 3.270 0.397 - 1TET C21 24 4.048 2.842 0.004 - 1TET C22 25 4.001 2.730 -0.060 - 1TET H1 26 4.247 2.513 0.041 - 1TET H2 27 4.316 2.697 0.174 - 1TET H3 28 4.127 3.200 0.380 - 1TET H4 29 4.446 3.178 0.526 - 1TET H5 30 4.477 3.346 0.534 - 1TET H6 31 4.567 3.256 0.416 - 1TET H7 32 4.511 3.108 0.201 - 1TET H8 33 4.410 2.924 0.081 - 1TET H9 34 4.034 2.800 0.335 - 1TET H10 35 3.791 2.735 0.372 - 1TET H11 36 3.621 2.895 0.340 - 1TET H12 37 3.927 3.198 0.254 - 1TET H13 38 3.551 3.120 0.308 - 1TET H14 39 3.716 3.305 0.142 - 1TET H15 40 3.781 3.310 0.392 - 1TET H16 41 3.668 3.224 0.497 - 1TET H17 42 3.618 3.361 0.394 - 1TET H18 43 4.001 2.940 -0.002 - 1TET H19 44 3.905 2.727 -0.112 - 2TET C23 45 3.553 3.222 0.056 - 2TET O3 46 3.456 3.146 0.076 - 2TET C24 47 3.569 3.300 -0.071 - 2TET C25 48 3.470 3.289 -0.173 - 2TET C26 49 3.479 3.352 -0.295 - 2TET C27 50 3.588 3.433 -0.324 - 2TET C28 51 3.598 3.498 -0.459 - 2TET C29 52 3.706 3.486 -0.544 - 2TET C30 53 3.698 3.538 -0.680 - 2TET C31 54 3.590 3.616 -0.718 - 2TET O4 55 3.577 3.685 -0.837 - 2TET C32 56 3.658 3.648 -0.947 - 2TET C33 57 3.484 3.628 -0.630 - 2TET C34 58 3.484 3.576 -0.501 - 2TET C35 59 3.828 3.419 -0.512 - 2TET C36 60 3.834 3.283 -0.472 - 2TET C37 61 3.960 3.217 -0.463 - 2TET C38 62 4.075 3.282 -0.481 - 2TET C39 63 4.074 3.412 -0.536 - 2TET C40 64 3.948 3.476 -0.552 - 2TET C41 65 4.206 3.487 -0.564 - 2TET N2 66 4.222 3.594 -0.460 - 2TET C42 67 4.208 3.552 -0.707 - 2TET C43 68 3.684 3.454 -0.224 - 2TET C44 69 3.674 3.389 -0.097 - 2TET H20 70 3.382 3.228 -0.154 - 2TET H21 71 3.404 3.341 -0.372 - 2TET H22 72 3.776 3.512 -0.750 - 2TET H23 73 3.607 3.688 -1.035 - 2TET H24 74 3.661 3.538 -0.952 - 2TET H25 75 3.760 3.687 -0.936 - 2TET H26 76 3.404 3.696 -0.660 - 2TET H27 77 3.393 3.585 -0.445 - 2TET H28 78 3.742 3.229 -0.450 - 2TET H29 79 3.965 3.113 -0.436 - 2TET H30 80 4.171 3.233 -0.470 - 2TET H31 81 3.954 3.581 -0.580 - 2TET H32 82 4.290 3.418 -0.555 - 2TET H33 83 4.134 3.612 -0.412 - 2TET H34 84 4.179 3.480 -0.783 - 2TET H35 85 4.311 3.588 -0.710 - 2TET H36 86 4.140 3.637 -0.707 - 2TET H37 87 3.770 3.518 -0.244 - 2TET H38 88 3.754 3.405 -0.025 - 3TET C45 89 4.339 3.660 -0.424 - 3TET O5 90 4.444 3.633 -0.482 - 3TET C46 91 4.336 3.760 -0.316 - 3TET C47 92 4.450 3.826 -0.287 - 3TET C48 93 4.473 3.905 -0.174 - 3TET C49 94 4.360 3.925 -0.088 - 3TET C50 95 4.370 3.999 0.032 - 3TET C51 96 4.322 3.947 0.152 - 3TET C52 97 4.335 4.023 0.268 - 3TET C53 98 4.379 4.151 0.272 - 3TET O6 99 4.376 4.214 0.394 - 3TET C54 100 4.395 4.354 0.402 - 3TET C55 101 4.427 4.207 0.149 - 3TET C56 102 4.419 4.130 0.029 - 3TET C57 103 4.281 3.810 0.168 - 3TET C58 104 4.352 3.699 0.121 - 3TET C59 105 4.298 3.573 0.148 - 3TET C60 106 4.177 3.552 0.211 - 3TET C61 107 4.104 3.665 0.248 - 3TET C62 108 4.152 3.795 0.228 - 3TET C63 109 3.970 3.644 0.313 - 3TET N3 110 3.871 3.708 0.224 - 3TET C64 111 3.964 3.707 0.449 - 3TET C65 112 4.236 3.869 -0.126 - 3TET C66 113 4.228 3.778 -0.233 - 3TET H39 114 4.542 3.813 -0.345 - 3TET H40 115 4.567 3.943 -0.135 - 3TET H41 116 4.299 3.988 0.364 - 3TET H42 117 4.498 4.388 0.392 - 3TET H43 118 4.362 4.392 0.499 - 3TET H44 119 4.337 4.406 0.325 - 3TET H45 120 4.455 4.311 0.140 - 3TET H46 121 4.444 4.165 -0.070 - 3TET H47 122 4.451 3.703 0.080 - 3TET H48 123 4.364 3.498 0.107 - 3TET H49 124 4.146 3.448 0.216 - 3TET H50 125 4.093 3.879 0.257 - 3TET H51 126 3.950 3.538 0.325 - 3TET H52 127 3.870 3.807 0.198 - 3TET H53 128 4.033 3.658 0.517 - 3TET H54 129 3.868 3.695 0.501 - 3TET H55 130 3.996 3.811 0.455 - 3TET H56 131 4.147 3.885 -0.067 - 3TET H57 132 4.130 3.734 -0.245 - 4TET C67 133 3.767 3.643 0.159 - 4TET O7 134 3.757 3.521 0.182 - 4TET C68 135 3.692 3.716 0.055 - 4TET C69 136 3.568 3.673 0.020 - 4TET C70 137 3.488 3.745 -0.071 - 4TET C71 138 3.531 3.863 -0.124 - 4TET C72 139 3.442 3.937 -0.215 - 4TET C73 140 3.425 4.082 -0.210 - 4TET C74 141 3.340 4.140 -0.313 - 4TET C75 142 3.268 4.061 -0.403 - 4TET O8 143 3.188 4.109 -0.504 - 4TET C76 144 3.145 4.244 -0.509 - 4TET C77 145 3.287 3.920 -0.397 - 4TET C78 146 3.368 3.862 -0.306 - 4TET C79 147 3.494 4.170 -0.118 - 4TET C80 148 3.544 4.293 -0.163 - 4TET C81 149 3.605 4.390 -0.080 - 4TET C82 150 3.610 4.360 0.060 - 4TET C83 151 3.552 4.241 0.110 - 4TET C84 152 3.503 4.141 0.020 - 4TET C85 153 3.565 4.205 0.255 - 4TET N4 154 3.655 4.087 0.264 - 4TET C86 155 3.424 4.177 0.318 - 4TET C87 156 3.659 3.907 -0.090 - 4TET C88 157 3.734 3.839 0.004 - 4TET H58 158 3.538 3.581 0.069 - 4TET H59 159 3.390 3.704 -0.093 - 4TET H60 160 3.322 4.247 -0.317 - 4TET H61 161 3.230 4.311 -0.503 - 4TET H62 162 3.083 4.259 -0.419 - 4TET H63 163 3.085 4.262 -0.598 - 4TET H64 164 3.224 3.863 -0.464 - 4TET H65 165 3.373 3.753 -0.305 - 4TET H66 166 3.528 4.323 -0.266 - 4TET H67 167 3.637 4.487 -0.119 - 4TET H68 168 3.652 4.427 0.134 - 4TET H69 169 3.460 4.048 0.055 - 4TET H70 170 3.606 4.294 0.304 - 4TET H71 171 3.634 4.014 0.197 - 4TET H72 172 3.371 4.271 0.302 - 4TET H73 173 3.441 4.156 0.423 - 4TET H74 174 3.370 4.099 0.262 - 4TET H75 175 3.700 3.998 -0.134 - 4TET H76 176 3.830 3.878 0.039 - 5CAP C89 177 3.880 2.409 -0.293 - 5CAP O9 178 3.953 2.520 -0.237 - 5CAP H77 179 3.829 2.433 -0.387 - 5CAP H78 180 3.811 2.370 -0.218 - 5CAP H79 181 3.953 2.329 -0.308 - 6CAP C90 182 4.018 4.281 0.301 - 6CAP C91 183 3.944 4.244 0.428 - 6CAP C92 184 3.938 4.373 0.508 - 6CAP C93 185 4.028 4.140 0.505 - 6CAP O10 186 3.808 4.198 0.400 - 6CAP C94 187 3.781 4.097 0.316 - 6CAP O11 188 3.857 4.008 0.291 - 6CAP H80 189 4.086 4.364 0.322 - 6CAP H81 190 3.949 4.319 0.225 - 6CAP H82 191 4.072 4.199 0.251 - 6CAP H83 192 3.880 4.456 0.468 - 6CAP H84 193 4.040 4.401 0.534 - 6CAP H85 194 3.893 4.341 0.603 - 6CAP H86 195 4.119 4.186 0.546 - 6CAP H87 196 3.968 4.094 0.583 - 6CAP H88 197 4.065 4.063 0.436 - 4.32734 4.32734 4.32734 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298000.0 - 197 - 1TET C1 1 3.873 2.520 -0.136 - 1TET O1 2 3.902 2.399 -0.122 - 1TET C2 3 3.965 2.626 -0.085 - 1TET C3 4 4.097 2.593 -0.040 - 1TET C4 5 4.176 2.680 0.030 - 1TET C5 6 4.133 2.813 0.026 - 1TET C6 7 4.216 2.923 0.081 - 1TET C7 8 4.173 3.004 0.193 - 1TET C8 9 4.258 3.105 0.230 - 1TET C9 10 4.378 3.143 0.167 - 1TET O2 11 4.447 3.247 0.202 - 1TET C10 12 4.586 3.267 0.164 - 1TET C11 13 4.416 3.059 0.055 - 1TET C12 14 4.336 2.953 0.019 - 1TET C13 15 4.053 2.987 0.278 - 1TET C14 16 4.017 2.864 0.330 - 1TET C15 17 3.910 2.847 0.415 - 1TET C16 18 3.822 2.953 0.442 - 1TET C17 19 3.847 3.077 0.380 - 1TET C18 20 3.962 3.094 0.301 - 1TET C19 21 3.747 3.190 0.391 - 1TET N1 22 3.722 3.238 0.259 - 1TET C20 23 3.800 3.303 0.476 - 1TET C21 24 4.007 2.856 -0.028 - 1TET C22 25 3.916 2.761 -0.077 - 1TET H1 26 4.142 2.495 -0.057 - 1TET H2 27 4.266 2.648 0.081 - 1TET H3 28 4.238 3.167 0.317 - 1TET H4 29 4.651 3.181 0.184 - 1TET H5 30 4.623 3.355 0.218 - 1TET H6 31 4.591 3.287 0.056 - 1TET H7 32 4.496 3.079 -0.016 - 1TET H8 33 4.365 2.893 -0.066 - 1TET H9 34 4.078 2.775 0.316 - 1TET H10 35 3.889 2.750 0.460 - 1TET H11 36 3.737 2.940 0.509 - 1TET H12 37 3.972 3.193 0.257 - 1TET H13 38 3.653 3.151 0.430 - 1TET H14 39 3.762 3.328 0.234 - 1TET H15 40 3.834 3.272 0.576 - 1TET H16 41 3.732 3.388 0.485 - 1TET H17 42 3.884 3.361 0.437 - 1TET H18 43 3.979 2.960 -0.018 - 1TET H19 44 3.819 2.791 -0.114 - 2TET C23 45 3.615 3.200 0.179 - 2TET O3 46 3.531 3.117 0.223 - 2TET C24 47 3.590 3.253 0.040 - 2TET C25 48 3.464 3.249 -0.027 - 2TET C26 49 3.446 3.302 -0.158 - 2TET C27 50 3.545 3.384 -0.213 - 2TET C28 51 3.506 3.455 -0.346 - 2TET C29 52 3.600 3.480 -0.447 - 2TET C30 53 3.566 3.560 -0.562 - 2TET C31 54 3.432 3.603 -0.578 - 2TET O4 55 3.408 3.675 -0.693 - 2TET C32 56 3.285 3.744 -0.705 - 2TET C33 57 3.338 3.573 -0.479 - 2TET C34 58 3.376 3.503 -0.364 - 2TET C35 59 3.734 3.421 -0.449 - 2TET C36 60 3.759 3.288 -0.420 - 2TET C37 61 3.885 3.234 -0.415 - 2TET C38 62 3.996 3.303 -0.456 - 2TET C39 63 3.976 3.435 -0.503 - 2TET C40 64 3.849 3.491 -0.495 - 2TET C41 65 4.100 3.506 -0.549 - 2TET N2 66 4.137 3.606 -0.443 - 2TET C42 67 4.072 3.580 -0.682 - 2TET C43 68 3.663 3.392 -0.150 - 2TET C44 69 3.688 3.325 -0.028 - 2TET H20 70 3.383 3.191 0.018 - 2TET H21 71 3.347 3.305 -0.204 - 2TET H22 72 3.644 3.582 -0.633 - 2TET H23 73 3.287 3.806 -0.795 - 2TET H24 74 3.256 3.814 -0.625 - 2TET H25 75 3.200 3.677 -0.724 - 2TET H26 76 3.237 3.609 -0.462 - 2TET H27 77 3.310 3.495 -0.278 - 2TET H28 78 3.675 3.229 -0.385 - 2TET H29 79 3.901 3.136 -0.372 - 2TET H30 80 4.090 3.249 -0.455 - 2TET H31 81 3.837 3.595 -0.522 - 2TET H32 82 4.176 3.430 -0.566 - 2TET H33 83 4.063 3.635 -0.378 - 2TET H34 84 4.058 3.511 -0.766 - 2TET H35 85 4.157 3.639 -0.716 - 2TET H36 86 3.994 3.655 -0.669 - 2TET H37 87 3.739 3.451 -0.201 - 2TET H38 88 3.788 3.334 0.012 - 3TET C45 89 4.264 3.641 -0.413 - 3TET O5 90 4.356 3.584 -0.469 - 3TET C46 91 4.292 3.730 -0.301 - 3TET C47 92 4.422 3.787 -0.279 - 3TET C48 93 4.444 3.872 -0.172 - 3TET C49 94 4.337 3.901 -0.087 - 3TET C50 95 4.359 3.999 0.025 - 3TET C51 96 4.335 3.975 0.162 - 3TET C52 97 4.342 4.082 0.251 - 3TET C53 98 4.394 4.204 0.208 - 3TET O6 99 4.392 4.303 0.300 - 3TET C54 100 4.504 4.395 0.283 - 3TET C55 101 4.421 4.223 0.074 - 3TET C56 102 4.407 4.117 -0.016 - 3TET C57 103 4.285 3.842 0.200 - 3TET C58 104 4.357 3.725 0.178 - 3TET C59 105 4.310 3.598 0.215 - 3TET C60 106 4.183 3.586 0.271 - 3TET C61 107 4.115 3.704 0.310 - 3TET C62 108 4.169 3.828 0.272 - 3TET C63 109 3.975 3.695 0.369 - 3TET N3 110 3.887 3.750 0.271 - 3TET C64 111 3.966 3.756 0.509 - 3TET C65 112 4.213 3.856 -0.109 - 3TET C66 113 4.189 3.771 -0.221 - 3TET H39 114 4.504 3.755 -0.344 - 3TET H40 115 4.543 3.913 -0.152 - 3TET H41 116 4.308 4.066 0.353 - 3TET H42 117 4.597 4.343 0.258 - 3TET H43 118 4.521 4.454 0.373 - 3TET H44 119 4.479 4.461 0.199 - 3TET H45 120 4.467 4.319 0.050 - 3TET H46 121 4.440 4.136 -0.118 - 3TET H47 122 4.457 3.734 0.136 - 3TET H48 123 4.367 3.512 0.180 - 3TET H49 124 4.143 3.487 0.290 - 3TET H50 125 4.115 3.915 0.308 - 3TET H51 126 3.953 3.590 0.390 - 3TET H52 127 3.867 3.850 0.270 - 3TET H53 128 4.049 3.716 0.567 - 3TET H54 129 3.872 3.742 0.564 - 3TET H55 130 3.976 3.864 0.494 - 3TET H56 131 4.136 3.878 -0.038 - 3TET H57 132 4.087 3.736 -0.234 - 4TET C67 133 3.832 3.677 0.168 - 4TET O7 134 3.816 3.555 0.184 - 4TET C68 135 3.785 3.748 0.047 - 4TET C69 136 3.662 3.703 -0.008 - 4TET C70 137 3.617 3.782 -0.116 - 4TET C71 138 3.696 3.885 -0.176 - 4TET C72 139 3.643 3.944 -0.292 - 4TET C73 140 3.612 4.081 -0.305 - 4TET C74 141 3.573 4.137 -0.428 - 4TET C75 142 3.577 4.063 -0.546 - 4TET O8 143 3.540 4.126 -0.663 - 4TET C76 144 3.514 4.040 -0.780 - 4TET C77 145 3.605 3.926 -0.532 - 4TET C78 146 3.634 3.864 -0.408 - 4TET C79 147 3.618 4.174 -0.191 - 4TET C80 148 3.670 4.305 -0.200 - 4TET C81 149 3.672 4.388 -0.088 - 4TET C82 150 3.634 4.343 0.038 - 4TET C83 151 3.570 4.222 0.051 - 4TET C84 152 3.562 4.139 -0.065 - 4TET C85 153 3.530 4.169 0.185 - 4TET N4 154 3.618 4.068 0.229 - 4TET C86 155 3.382 4.113 0.183 - 4TET C87 156 3.818 3.920 -0.127 - 4TET C88 157 3.857 3.855 -0.005 - 4TET H58 158 3.610 3.614 0.023 - 4TET H59 159 3.530 3.749 -0.172 - 4TET H60 160 3.549 4.244 -0.439 - 4TET H61 161 3.440 3.967 -0.750 - 4TET H62 162 3.605 3.993 -0.816 - 4TET H63 163 3.470 4.100 -0.861 - 4TET H64 164 3.609 3.863 -0.620 - 4TET H65 165 3.657 3.758 -0.408 - 4TET H66 166 3.704 4.345 -0.295 - 4TET H67 167 3.710 4.489 -0.096 - 4TET H68 168 3.645 4.405 0.127 - 4TET H69 169 3.524 4.037 -0.064 - 4TET H70 170 3.524 4.252 0.255 - 4TET H71 171 3.635 3.987 0.171 - 4TET H72 172 3.332 4.198 0.134 - 4TET H73 173 3.337 4.095 0.280 - 4TET H74 174 3.379 4.025 0.119 - 4TET H75 175 3.872 3.999 -0.178 - 4TET H76 176 3.950 3.885 0.043 - 5CAP C89 177 3.685 2.465 -0.283 - 5CAP O9 178 3.754 2.556 -0.197 - 5CAP H77 179 3.644 2.383 -0.223 - 5CAP H78 180 3.751 2.427 -0.362 - 5CAP H79 181 3.600 2.517 -0.329 - 6CAP C90 182 3.980 4.226 0.445 - 6CAP C91 183 3.827 4.246 0.483 - 6CAP C92 184 3.800 4.392 0.519 - 6CAP C93 185 3.797 4.159 0.608 - 6CAP O10 186 3.736 4.223 0.374 - 6CAP C94 187 3.732 4.099 0.311 - 6CAP O11 188 3.796 4.001 0.339 - 6CAP H80 189 4.010 4.121 0.439 - 6CAP H81 190 4.040 4.259 0.530 - 6CAP H82 191 4.017 4.277 0.354 - 6CAP H83 192 3.861 4.460 0.459 - 6CAP H84 193 3.831 4.415 0.621 - 6CAP H85 194 3.698 4.430 0.505 - 6CAP H86 195 3.690 4.161 0.628 - 6CAP H87 196 3.820 4.053 0.587 - 6CAP H88 197 3.850 4.194 0.696 - 4.34461 4.34461 4.34461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 48000.0 - 197 - 1TET C1 1 4.289 3.033 0.725 - 1TET O1 2 4.197 3.100 0.775 - 1TET C2 3 4.253 2.941 0.612 - 1TET C3 4 4.125 2.945 0.553 - 1TET C4 5 4.092 2.855 0.451 - 1TET C5 6 4.187 2.782 0.386 - 1TET C6 7 4.139 2.699 0.266 - 1TET C7 8 4.068 2.751 0.158 - 1TET C8 9 4.022 2.663 0.056 - 1TET C9 10 4.079 2.534 0.042 - 1TET O2 11 4.030 2.473 -0.069 - 1TET C10 12 4.071 2.340 -0.092 - 1TET C11 13 4.158 2.488 0.154 - 1TET C12 14 4.182 2.568 0.264 - 1TET C13 15 4.028 2.893 0.150 - 1TET C14 16 4.119 2.997 0.178 - 1TET C15 17 4.078 3.130 0.178 - 1TET C16 18 3.939 3.162 0.153 - 1TET C17 19 3.853 3.056 0.119 - 1TET C18 20 3.898 2.926 0.111 - 1TET C19 21 3.705 3.080 0.089 - 1TET N1 22 3.698 3.176 -0.012 - 1TET C20 23 3.629 3.141 0.210 - 1TET C21 24 4.316 2.791 0.429 - 1TET C22 25 4.347 2.859 0.548 - 1TET H1 26 4.050 3.010 0.595 - 1TET H2 27 3.990 2.839 0.415 - 1TET H3 28 3.964 2.699 -0.027 - 1TET H4 29 4.179 2.330 -0.110 - 1TET H5 30 4.025 2.306 -0.186 - 1TET H6 31 4.040 2.268 -0.015 - 1TET H7 32 4.200 2.389 0.151 - 1TET H8 33 4.241 2.525 0.345 - 1TET H9 34 4.224 2.971 0.188 - 1TET H10 35 4.147 3.206 0.214 - 1TET H11 36 3.883 3.255 0.152 - 1TET H12 37 3.831 2.844 0.092 - 1TET H13 38 3.662 2.984 0.060 - 1TET H14 39 3.696 3.276 0.003 - 1TET H15 40 3.656 3.084 0.300 - 1TET H16 41 3.520 3.136 0.206 - 1TET H17 42 3.658 3.245 0.228 - 1TET H18 43 4.392 2.735 0.376 - 1TET H19 44 4.447 2.854 0.588 - 2TET C23 45 3.689 3.137 -0.146 - 2TET O3 46 3.669 3.018 -0.174 - 2TET C24 47 3.689 3.238 -0.253 - 2TET C25 48 3.730 3.370 -0.243 - 2TET C26 49 3.726 3.455 -0.354 - 2TET C27 50 3.666 3.409 -0.471 - 2TET C28 51 3.637 3.509 -0.584 - 2TET C29 52 3.738 3.579 -0.653 - 2TET C30 53 3.705 3.668 -0.758 - 2TET C31 54 3.576 3.683 -0.791 - 2TET O4 55 3.535 3.758 -0.903 - 2TET C32 56 3.621 3.785 -1.016 - 2TET C33 57 3.472 3.623 -0.718 - 2TET C34 58 3.506 3.529 -0.623 - 2TET C35 59 3.886 3.556 -0.631 - 2TET C36 60 3.933 3.426 -0.630 - 2TET C37 61 4.073 3.396 -0.609 - 2TET C38 62 4.160 3.509 -0.596 - 2TET C39 63 4.114 3.641 -0.606 - 2TET C40 64 3.975 3.659 -0.622 - 2TET C41 65 4.221 3.750 -0.603 - 2TET N2 66 4.204 3.807 -0.470 - 2TET C42 67 4.199 3.848 -0.724 - 2TET C43 68 3.627 3.279 -0.480 - 2TET C44 69 3.635 3.190 -0.366 - 2TET H20 70 3.769 3.398 -0.146 - 2TET H21 71 3.761 3.557 -0.349 - 2TET H22 72 3.778 3.726 -0.812 - 2TET H23 73 3.688 3.866 -0.986 - 2TET H24 74 3.561 3.823 -1.100 - 2TET H25 75 3.669 3.692 -1.049 - 2TET H26 76 3.366 3.628 -0.742 - 2TET H27 77 3.434 3.462 -0.577 - 2TET H28 78 3.864 3.342 -0.640 - 2TET H29 79 4.107 3.293 -0.608 - 2TET H30 80 4.266 3.491 -0.578 - 2TET H31 81 3.937 3.760 -0.638 - 2TET H32 82 4.320 3.705 -0.612 - 2TET H33 83 4.143 3.765 -0.400 - 2TET H34 84 4.206 3.796 -0.820 - 2TET H35 85 4.277 3.925 -0.723 - 2TET H36 86 4.108 3.907 -0.711 - 2TET H37 87 3.578 3.248 -0.572 - 2TET H38 88 3.610 3.085 -0.380 - 3TET C45 89 4.285 3.904 -0.423 - 3TET O5 90 4.382 3.936 -0.493 - 3TET C46 91 4.277 3.949 -0.286 - 3TET C47 92 4.172 3.922 -0.196 - 3TET C48 93 4.177 3.952 -0.061 - 3TET C49 94 4.287 4.012 0.002 - 3TET C50 95 4.293 4.049 0.142 - 3TET C51 96 4.256 3.963 0.249 - 3TET C52 97 4.251 4.009 0.379 - 3TET C53 98 4.273 4.150 0.407 - 3TET O6 99 4.255 4.193 0.531 - 3TET C54 100 4.239 4.328 0.563 - 3TET C55 101 4.318 4.230 0.301 - 3TET C56 102 4.330 4.180 0.172 - 3TET C57 103 4.228 3.817 0.229 - 3TET C58 104 4.307 3.741 0.151 - 3TET C59 105 4.267 3.613 0.116 - 3TET C60 106 4.150 3.561 0.167 - 3TET C61 107 4.069 3.635 0.255 - 3TET C62 108 4.108 3.764 0.281 - 3TET C63 109 3.933 3.575 0.306 - 3TET N3 110 3.834 3.648 0.227 - 3TET C64 111 3.916 3.603 0.454 - 3TET C65 112 4.397 4.041 -0.089 - 3TET C66 113 4.387 4.010 -0.223 - 3TET H39 114 4.076 3.888 -0.234 - 3TET H40 115 4.093 3.940 0.006 - 3TET H41 116 4.219 3.943 0.459 - 3TET H42 117 4.196 4.379 0.476 - 3TET H43 118 4.331 4.378 0.593 - 3TET H44 119 4.163 4.325 0.642 - 3TET H45 120 4.340 4.335 0.319 - 3TET H46 121 4.356 4.252 0.094 - 3TET H47 122 4.398 3.773 0.102 - 3TET H48 123 4.323 3.548 0.048 - 3TET H49 124 4.119 3.459 0.146 - 3TET H50 125 4.050 3.830 0.343 - 3TET H51 126 3.926 3.469 0.282 - 3TET H52 127 3.818 3.747 0.245 - 3TET H53 128 3.821 3.560 0.488 - 3TET H54 129 3.921 3.710 0.472 - 3TET H55 130 4.001 3.560 0.507 - 3TET H56 131 4.486 4.082 -0.041 - 3TET H57 132 4.476 4.028 -0.282 - 4TET C67 133 3.754 3.595 0.121 - 4TET O7 134 3.753 3.472 0.117 - 4TET C68 135 3.693 3.675 0.022 - 4TET C69 136 3.587 3.634 -0.065 - 4TET C70 137 3.540 3.719 -0.167 - 4TET C71 138 3.595 3.845 -0.183 - 4TET C72 139 3.525 3.930 -0.285 - 4TET C73 140 3.481 4.072 -0.263 - 4TET C74 141 3.425 4.136 -0.372 - 4TET C75 142 3.400 4.078 -0.499 - 4TET O8 143 3.347 4.141 -0.610 - 4TET C76 144 3.250 4.248 -0.579 - 4TET C77 145 3.441 3.943 -0.518 - 4TET C78 146 3.501 3.872 -0.414 - 4TET C79 147 3.496 4.148 -0.134 - 4TET C80 148 3.549 4.276 -0.129 - 4TET C81 149 3.553 4.349 -0.003 - 4TET C82 150 3.520 4.282 0.116 - 4TET C83 151 3.469 4.150 0.110 - 4TET C84 152 3.455 4.087 -0.016 - 4TET C85 153 3.436 4.068 0.241 - 4TET N4 154 3.544 3.974 0.258 - 4TET C86 155 3.304 3.998 0.238 - 4TET C87 156 3.695 3.891 -0.098 - 4TET C88 157 3.742 3.806 -0.001 - 4TET H58 158 3.543 3.535 -0.066 - 4TET H59 159 3.462 3.688 -0.235 - 4TET H60 160 3.397 4.241 -0.361 - 4TET H61 161 3.199 4.282 -0.671 - 4TET H62 162 3.301 4.335 -0.538 - 4TET H63 163 3.172 4.202 -0.516 - 4TET H64 164 3.434 3.891 -0.613 - 4TET H65 165 3.547 3.780 -0.447 - 4TET H66 166 3.585 4.322 -0.221 - 4TET H67 167 3.599 4.448 -0.000 - 4TET H68 168 3.536 4.328 0.214 - 4TET H69 169 3.396 3.996 -0.028 - 4TET H70 170 3.437 4.134 0.327 - 4TET H71 171 3.527 3.874 0.246 - 4TET H72 172 3.215 4.062 0.241 - 4TET H73 173 3.299 3.924 0.318 - 4TET H74 174 3.291 3.939 0.147 - 4TET H75 175 3.729 3.991 -0.124 - 4TET H76 176 3.826 3.848 0.056 - 5CAP C89 177 4.464 3.158 0.824 - 5CAP O9 178 4.418 3.038 0.761 - 5CAP H77 179 4.429 3.162 0.927 - 5CAP H78 180 4.441 3.252 0.772 - 5CAP H79 181 4.573 3.159 0.825 - 6CAP C90 182 3.901 4.146 0.464 - 6CAP C91 183 3.850 4.174 0.322 - 6CAP C92 184 3.941 4.112 0.216 - 6CAP C93 185 3.864 4.326 0.301 - 6CAP O10 186 3.710 4.138 0.307 - 6CAP C94 187 3.669 4.009 0.305 - 6CAP O11 188 3.736 3.912 0.342 - 6CAP H80 189 4.007 4.118 0.465 - 6CAP H81 190 3.839 4.067 0.509 - 6CAP H82 191 3.878 4.230 0.530 - 6CAP H83 192 3.904 4.131 0.114 - 6CAP H84 193 3.953 4.004 0.224 - 6CAP H85 194 4.037 4.163 0.211 - 6CAP H86 195 3.969 4.358 0.295 - 6CAP H87 196 3.818 4.358 0.208 - 6CAP H88 197 3.813 4.383 0.380 - 4.33138 4.33138 4.33138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 60000.0 - 197 - 1TET C1 1 4.223 2.770 0.765 - 1TET O1 2 4.336 2.773 0.815 - 1TET C2 3 4.208 2.764 0.617 - 1TET C3 4 4.084 2.757 0.553 - 1TET C4 5 4.071 2.760 0.414 - 1TET C5 6 4.184 2.761 0.334 - 1TET C6 7 4.181 2.754 0.186 - 1TET C7 8 4.101 2.838 0.100 - 1TET C8 9 4.113 2.821 -0.038 - 1TET C9 10 4.197 2.724 -0.096 - 1TET O2 11 4.189 2.703 -0.231 - 1TET C10 12 4.271 2.592 -0.278 - 1TET C11 13 4.271 2.637 -0.009 - 1TET C12 14 4.267 2.656 0.129 - 1TET C13 15 4.010 2.946 0.145 - 1TET C14 16 4.063 3.051 0.229 - 1TET C15 17 3.992 3.172 0.261 - 1TET C16 18 3.870 3.183 0.215 - 1TET C17 19 3.808 3.084 0.138 - 1TET C18 20 3.876 2.966 0.104 - 1TET C19 21 3.665 3.118 0.083 - 1TET N1 22 3.666 3.240 0.006 - 1TET C20 23 3.554 3.128 0.192 - 1TET C21 24 4.309 2.771 0.400 - 1TET C22 25 4.320 2.771 0.534 - 1TET H1 26 3.997 2.734 0.614 - 1TET H2 27 3.975 2.761 0.364 - 1TET H3 28 4.060 2.889 -0.105 - 1TET H4 29 4.265 2.594 -0.388 - 1TET H5 30 4.224 2.496 -0.251 - 1TET H6 31 4.377 2.597 -0.255 - 1TET H7 32 4.333 2.555 -0.045 - 1TET H8 33 4.319 2.586 0.193 - 1TET H9 34 4.164 3.047 0.264 - 1TET H10 35 4.036 3.246 0.328 - 1TET H11 36 3.817 3.272 0.246 - 1TET H12 37 3.838 2.887 0.040 - 1TET H13 38 3.645 3.031 0.021 - 1TET H14 39 3.697 3.325 0.054 - 1TET H15 40 3.462 3.166 0.150 - 1TET H16 41 3.580 3.200 0.270 - 1TET H17 42 3.536 3.028 0.234 - 1TET H18 43 4.402 2.767 0.344 - 1TET H19 44 4.418 2.780 0.579 - 2TET C23 45 3.594 3.253 -0.112 - 2TET O3 46 3.538 3.151 -0.152 - 2TET C24 47 3.620 3.369 -0.212 - 2TET C25 48 3.714 3.471 -0.192 - 2TET C26 49 3.719 3.568 -0.296 - 2TET C27 50 3.645 3.565 -0.411 - 2TET C28 51 3.663 3.655 -0.530 - 2TET C29 52 3.788 3.683 -0.601 - 2TET C30 53 3.786 3.786 -0.705 - 2TET C31 54 3.666 3.846 -0.746 - 2TET O4 55 3.648 3.936 -0.850 - 2TET C32 56 3.757 3.971 -0.939 - 2TET C33 57 3.554 3.819 -0.668 - 2TET C34 58 3.554 3.731 -0.561 - 2TET C35 59 3.910 3.609 -0.574 - 2TET C36 60 3.911 3.469 -0.551 - 2TET C37 61 4.028 3.397 -0.534 - 2TET C38 62 4.148 3.470 -0.532 - 2TET C39 63 4.154 3.608 -0.560 - 2TET C40 64 4.032 3.673 -0.583 - 2TET C41 65 4.288 3.673 -0.562 - 2TET N2 66 4.281 3.761 -0.449 - 2TET C42 67 4.301 3.773 -0.684 - 2TET C43 68 3.549 3.470 -0.423 - 2TET C44 69 3.540 3.370 -0.330 - 2TET H20 70 3.775 3.463 -0.103 - 2TET H21 71 3.791 3.649 -0.291 - 2TET H22 72 3.868 3.800 -0.772 - 2TET H23 73 3.767 3.893 -1.014 - 2TET H24 74 3.852 3.976 -0.884 - 2TET H25 75 3.729 4.064 -0.988 - 2TET H26 76 3.465 3.868 -0.707 - 2TET H27 77 3.462 3.722 -0.504 - 2TET H28 78 3.816 3.418 -0.537 - 2TET H29 79 4.020 3.289 -0.518 - 2TET H30 80 4.245 3.424 -0.516 - 2TET H31 81 4.030 3.779 -0.605 - 2TET H32 82 4.372 3.603 -0.568 - 2TET H33 83 4.196 3.815 -0.436 - 2TET H34 84 4.272 3.715 -0.772 - 2TET H35 85 4.398 3.821 -0.696 - 2TET H36 86 4.229 3.855 -0.671 - 2TET H37 87 3.495 3.466 -0.517 - 2TET H38 88 3.463 3.294 -0.338 - 3TET C45 89 4.391 3.796 -0.375 - 3TET O5 90 4.494 3.739 -0.403 - 3TET C46 91 4.376 3.864 -0.244 - 3TET C47 92 4.257 3.867 -0.172 - 3TET C48 93 4.249 3.924 -0.048 - 3TET C49 94 4.367 3.976 0.019 - 3TET C50 95 4.375 4.030 0.158 - 3TET C51 96 4.316 3.964 0.270 - 3TET C52 97 4.317 4.029 0.391 - 3TET C53 98 4.367 4.155 0.409 - 3TET O6 99 4.350 4.213 0.538 - 3TET C54 100 4.403 4.346 0.569 - 3TET C55 101 4.433 4.221 0.309 - 3TET C56 102 4.431 4.163 0.179 - 3TET C57 103 4.244 3.834 0.263 - 3TET C58 104 4.306 3.719 0.214 - 3TET C59 105 4.229 3.591 0.198 - 3TET C60 106 4.103 3.589 0.257 - 3TET C61 107 4.047 3.698 0.317 - 3TET C62 108 4.112 3.823 0.308 - 3TET C63 109 3.910 3.678 0.392 - 3TET N3 110 3.802 3.713 0.305 - 3TET C64 111 3.902 3.763 0.516 - 3TET C65 112 4.487 3.967 -0.057 - 3TET C66 113 4.491 3.913 -0.186 - 3TET H39 114 4.177 3.813 -0.222 - 3TET H40 115 4.155 3.914 0.004 - 3TET H41 116 4.264 3.988 0.476 - 3TET H42 117 4.367 4.411 0.488 - 3TET H43 118 4.511 4.344 0.551 - 3TET H44 119 4.369 4.381 0.667 - 3TET H45 120 4.476 4.321 0.320 - 3TET H46 121 4.472 4.231 0.106 - 3TET H47 122 4.404 3.713 0.167 - 3TET H48 123 4.280 3.502 0.161 - 3TET H49 124 4.049 3.495 0.254 - 3TET H50 125 4.069 3.911 0.355 - 3TET H51 126 3.909 3.575 0.426 - 3TET H52 127 3.800 3.810 0.273 - 3TET H53 128 3.894 3.869 0.486 - 3TET H54 129 3.993 3.752 0.576 - 3TET H55 130 3.813 3.742 0.577 - 3TET H56 131 4.581 4.007 -0.020 - 3TET H57 132 4.592 3.904 -0.225 - 4TET C67 133 3.727 3.620 0.233 - 4TET O7 134 3.730 3.503 0.266 - 4TET C68 135 3.641 3.660 0.129 - 4TET C69 136 3.513 3.593 0.115 - 4TET C70 137 3.434 3.631 0.006 - 4TET C71 138 3.476 3.727 -0.090 - 4TET C72 139 3.394 3.759 -0.203 - 4TET C73 140 3.366 3.888 -0.261 - 4TET C74 141 3.278 3.893 -0.375 - 4TET C75 142 3.219 3.783 -0.428 - 4TET O8 143 3.136 3.785 -0.532 - 4TET C76 144 3.035 3.888 -0.539 - 4TET C77 145 3.254 3.659 -0.376 - 4TET C78 146 3.333 3.651 -0.267 - 4TET C79 147 3.406 4.013 -0.205 - 4TET C80 148 3.461 4.111 -0.296 - 4TET C81 149 3.510 4.231 -0.250 - 4TET C82 150 3.509 4.255 -0.112 - 4TET C83 151 3.463 4.158 -0.015 - 4TET C84 152 3.412 4.039 -0.071 - 4TET C85 153 3.489 4.184 0.131 - 4TET N4 154 3.575 4.084 0.190 - 4TET C86 155 3.354 4.186 0.219 - 4TET C87 156 3.602 3.786 -0.073 - 4TET C88 157 3.682 3.754 0.035 - 4TET H58 158 3.471 3.517 0.179 - 4TET H59 159 3.332 3.595 -0.001 - 4TET H60 160 3.257 3.994 -0.411 - 4TET H61 161 2.955 3.865 -0.611 - 4TET H62 162 3.069 3.986 -0.573 - 4TET H63 163 2.981 3.911 -0.446 - 4TET H64 164 3.201 3.571 -0.411 - 4TET H65 165 3.350 3.550 -0.230 - 4TET H66 166 3.468 4.092 -0.403 - 4TET H67 167 3.543 4.306 -0.320 - 4TET H68 168 3.548 4.349 -0.073 - 4TET H69 169 3.382 3.963 0.002 - 4TET H70 170 3.538 4.282 0.138 - 4TET H71 171 3.534 3.999 0.227 - 4TET H72 172 3.307 4.087 0.224 - 4TET H73 173 3.290 4.252 0.164 - 4TET H74 174 3.374 4.225 0.319 - 4TET H75 175 3.638 3.852 -0.152 - 4TET H76 176 3.779 3.799 0.048 - 5CAP C89 177 4.111 2.804 0.972 - 5CAP O9 178 4.110 2.757 0.835 - 5CAP H77 179 4.171 2.739 1.037 - 5CAP H78 180 4.006 2.819 1.002 - 5CAP H79 181 4.165 2.898 0.976 - 6CAP C90 182 3.933 4.360 0.068 - 6CAP C91 183 3.918 4.222 0.118 - 6CAP C92 184 4.006 4.207 0.246 - 6CAP C93 185 3.959 4.107 0.019 - 6CAP O10 186 3.775 4.209 0.142 - 6CAP C94 187 3.714 4.096 0.187 - 6CAP O11 188 3.769 3.994 0.230 - 6CAP H80 189 4.036 4.366 0.029 - 6CAP H81 190 3.910 4.435 0.146 - 6CAP H82 191 3.863 4.374 -0.013 - 6CAP H83 192 3.982 4.278 0.325 - 6CAP H84 193 4.109 4.223 0.216 - 6CAP H85 194 3.994 4.112 0.301 - 6CAP H86 195 4.046 4.138 -0.041 - 6CAP H87 196 3.988 4.014 0.068 - 6CAP H88 197 3.878 4.085 -0.052 - 4.33685 4.33685 4.33685 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 74000.0 - 197 - 1TET C1 1 3.696 2.675 -0.236 - 1TET O1 2 3.715 2.604 -0.336 - 1TET C2 3 3.786 2.657 -0.117 - 1TET C3 4 3.886 2.557 -0.118 - 1TET C4 5 3.983 2.549 -0.011 - 1TET C5 6 3.975 2.637 0.099 - 1TET C6 7 4.063 2.613 0.215 - 1TET C7 8 4.132 2.719 0.277 - 1TET C8 9 4.211 2.689 0.391 - 1TET C9 10 4.220 2.554 0.432 - 1TET O2 11 4.301 2.527 0.541 - 1TET C10 12 4.370 2.401 0.547 - 1TET C11 13 4.150 2.451 0.372 - 1TET C12 14 4.078 2.487 0.263 - 1TET C13 15 4.140 2.854 0.222 - 1TET C14 16 4.240 2.892 0.130 - 1TET C15 17 4.252 3.023 0.086 - 1TET C16 18 4.155 3.116 0.129 - 1TET C17 19 4.054 3.079 0.216 - 1TET C18 20 4.052 2.949 0.267 - 1TET C19 21 3.947 3.176 0.258 - 1TET N1 22 3.896 3.242 0.144 - 1TET C20 23 4.011 3.287 0.350 - 1TET C21 24 3.877 2.736 0.096 - 1TET C22 25 3.778 2.735 -0.005 - 1TET H1 26 3.904 2.490 -0.201 - 1TET H2 27 4.064 2.479 -0.021 - 1TET H3 28 4.268 2.766 0.443 - 1TET H4 29 4.428 2.383 0.456 - 1TET H5 30 4.302 2.316 0.559 - 1TET H6 31 4.441 2.391 0.630 - 1TET H7 32 4.166 2.349 0.405 - 1TET H8 33 4.028 2.403 0.214 - 1TET H9 34 4.310 2.819 0.090 - 1TET H10 35 4.330 3.048 0.014 - 1TET H11 36 4.158 3.221 0.102 - 1TET H12 37 3.979 2.901 0.330 - 1TET H13 38 3.866 3.123 0.309 - 1TET H14 39 3.943 3.330 0.123 - 1TET H15 40 4.040 3.240 0.445 - 1TET H16 41 3.945 3.371 0.373 - 1TET H17 42 4.099 3.333 0.307 - 1TET H18 43 3.871 2.809 0.176 - 1TET H19 44 3.698 2.808 0.004 - 2TET C23 45 3.809 3.186 0.051 - 2TET O3 46 3.781 3.069 0.068 - 2TET C24 47 3.767 3.262 -0.071 - 2TET C25 48 3.823 3.380 -0.114 - 2TET C26 49 3.778 3.444 -0.229 - 2TET C27 50 3.673 3.395 -0.305 - 2TET C28 51 3.621 3.479 -0.417 - 2TET C29 52 3.702 3.520 -0.532 - 2TET C30 53 3.645 3.601 -0.634 - 2TET C31 54 3.510 3.632 -0.625 - 2TET O4 55 3.469 3.710 -0.736 - 2TET C32 56 3.328 3.711 -0.768 - 2TET C33 57 3.429 3.583 -0.526 - 2TET C34 58 3.488 3.504 -0.425 - 2TET C35 59 3.847 3.485 -0.545 - 2TET C36 60 3.885 3.351 -0.536 - 2TET C37 61 4.015 3.312 -0.564 - 2TET C38 62 4.108 3.406 -0.596 - 2TET C39 63 4.072 3.541 -0.605 - 2TET C40 64 3.941 3.579 -0.580 - 2TET C41 65 4.178 3.649 -0.625 - 2TET N2 66 4.197 3.724 -0.503 - 2TET C42 67 4.130 3.733 -0.746 - 2TET C43 68 3.610 3.271 -0.258 - 2TET C44 69 3.655 3.207 -0.146 - 2TET H20 70 3.902 3.430 -0.059 - 2TET H21 71 3.830 3.531 -0.268 - 2TET H22 72 3.699 3.636 -0.722 - 2TET H23 73 3.273 3.619 -0.747 - 2TET H24 74 3.310 3.740 -0.872 - 2TET H25 75 3.283 3.783 -0.699 - 2TET H26 76 3.322 3.604 -0.522 - 2TET H27 77 3.421 3.474 -0.344 - 2TET H28 78 3.814 3.273 -0.513 - 2TET H29 79 4.047 3.209 -0.550 - 2TET H30 80 4.210 3.372 -0.609 - 2TET H31 81 3.911 3.683 -0.583 - 2TET H32 82 4.275 3.604 -0.654 - 2TET H33 83 4.137 3.704 -0.423 - 2TET H34 84 4.106 3.672 -0.834 - 2TET H35 85 4.211 3.800 -0.776 - 2TET H36 86 4.047 3.794 -0.712 - 2TET H37 87 3.527 3.228 -0.314 - 2TET H38 88 3.610 3.113 -0.113 - 3TET C45 89 4.299 3.812 -0.490 - 3TET O5 90 4.381 3.820 -0.574 - 3TET C46 91 4.303 3.900 -0.372 - 3TET C47 92 4.216 3.889 -0.265 - 3TET C48 93 4.220 3.977 -0.159 - 3TET C49 94 4.327 4.071 -0.151 - 3TET C50 95 4.342 4.164 -0.047 - 3TET C51 96 4.315 4.135 0.089 - 3TET C52 97 4.321 4.238 0.191 - 3TET C53 98 4.327 4.373 0.153 - 3TET O6 99 4.301 4.467 0.255 - 3TET C54 100 4.310 4.608 0.230 - 3TET C55 101 4.355 4.405 0.023 - 3TET C56 102 4.362 4.298 -0.075 - 3TET C57 103 4.312 3.997 0.139 - 3TET C58 104 4.430 3.921 0.112 - 3TET C59 105 4.439 3.788 0.156 - 3TET C60 106 4.331 3.723 0.224 - 3TET C61 107 4.218 3.799 0.247 - 3TET C62 108 4.209 3.938 0.216 - 3TET C63 109 4.102 3.729 0.316 - 3TET N3 110 3.979 3.765 0.242 - 3TET C64 111 4.083 3.770 0.462 - 3TET C65 112 4.422 4.075 -0.252 - 3TET C66 113 4.406 3.997 -0.364 - 3TET H39 114 4.139 3.812 -0.270 - 3TET H40 115 4.145 3.975 -0.080 - 3TET H41 116 4.295 4.213 0.293 - 3TET H42 117 4.315 4.662 0.324 - 3TET H43 118 4.221 4.646 0.178 - 3TET H44 119 4.397 4.631 0.169 - 3TET H45 120 4.367 4.509 -0.004 - 3TET H46 121 4.386 4.339 -0.173 - 3TET H47 122 4.510 3.957 0.046 - 3TET H48 123 4.530 3.731 0.143 - 3TET H49 124 4.334 3.620 0.258 - 3TET H50 125 4.126 3.999 0.251 - 3TET H51 126 4.121 3.621 0.301 - 3TET H52 127 3.947 3.860 0.256 - 3TET H53 128 4.003 3.707 0.503 - 3TET H54 129 4.050 3.874 0.468 - 3TET H55 130 4.172 3.755 0.523 - 3TET H56 131 4.504 4.144 -0.243 - 3TET H57 132 4.478 4.006 -0.445 - 4TET C67 133 3.914 3.683 0.150 - 4TET O7 134 3.953 3.561 0.136 - 4TET C68 135 3.803 3.737 0.064 - 4TET C69 136 3.696 3.661 0.026 - 4TET C70 137 3.593 3.715 -0.057 - 4TET C71 138 3.586 3.848 -0.093 - 4TET C72 139 3.473 3.904 -0.178 - 4TET C73 140 3.429 4.036 -0.160 - 4TET C74 141 3.357 4.094 -0.275 - 4TET C75 142 3.323 4.016 -0.383 - 4TET O8 143 3.248 4.058 -0.488 - 4TET C76 144 3.288 4.184 -0.544 - 4TET C77 145 3.359 3.884 -0.391 - 4TET C78 146 3.440 3.829 -0.294 - 4TET C79 147 3.468 4.123 -0.042 - 4TET C80 148 3.493 4.258 -0.067 - 4TET C81 149 3.521 4.343 0.041 - 4TET C82 150 3.517 4.298 0.178 - 4TET C83 151 3.498 4.159 0.194 - 4TET C84 152 3.465 4.073 0.088 - 4TET C85 153 3.511 4.111 0.334 - 4TET N4 154 3.629 4.027 0.336 - 4TET C86 155 3.388 4.038 0.395 - 4TET C87 156 3.707 3.921 -0.066 - 4TET C88 157 3.803 3.870 0.020 - 4TET H58 158 3.688 3.557 0.056 - 4TET H59 159 3.512 3.650 -0.087 - 4TET H60 160 3.324 4.198 -0.276 - 4TET H61 161 3.396 4.197 -0.533 - 4TET H62 162 3.236 4.265 -0.492 - 4TET H63 163 3.263 4.185 -0.650 - 4TET H64 164 3.327 3.819 -0.473 - 4TET H65 165 3.473 3.729 -0.313 - 4TET H66 166 3.486 4.301 -0.167 - 4TET H67 167 3.540 4.448 0.021 - 4TET H68 168 3.552 4.365 0.256 - 4TET H69 169 3.450 3.966 0.095 - 4TET H70 170 3.529 4.196 0.400 - 4TET H71 171 3.624 3.927 0.313 - 4TET H72 172 3.348 3.956 0.333 - 4TET H73 173 3.313 4.113 0.417 - 4TET H74 174 3.421 3.992 0.489 - 4TET H75 175 3.714 4.023 -0.102 - 4TET H76 176 3.880 3.933 0.062 - 5CAP C89 177 3.514 2.788 -0.341 - 5CAP O9 178 3.593 2.764 -0.226 - 5CAP H77 179 3.489 2.696 -0.392 - 5CAP H78 180 3.561 2.856 -0.413 - 5CAP H79 181 3.424 2.841 -0.309 - 6CAP C90 182 4.023 4.213 0.448 - 6CAP C91 183 3.878 4.231 0.506 - 6CAP C92 184 3.857 4.378 0.539 - 6CAP C93 185 3.868 4.159 0.638 - 6CAP O10 186 3.777 4.197 0.410 - 6CAP C94 187 3.753 4.065 0.374 - 6CAP O11 188 3.843 3.982 0.353 - 6CAP H80 189 4.019 4.260 0.349 - 6CAP H81 190 4.050 4.107 0.436 - 6CAP H82 191 4.100 4.262 0.508 - 6CAP H83 192 3.752 4.402 0.553 - 6CAP H84 193 3.903 4.441 0.463 - 6CAP H85 194 3.912 4.405 0.630 - 6CAP H86 195 3.954 4.174 0.704 - 6CAP H87 196 3.770 4.191 0.675 - 6CAP H88 197 3.865 4.052 0.618 - 4.34473 4.34473 4.34473 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84000.0 - 197 - 1TET C1 1 4.511 3.149 -0.151 - 1TET O1 2 4.634 3.134 -0.144 - 1TET C2 3 4.414 3.047 -0.101 - 1TET C3 4 4.468 2.946 -0.028 - 1TET C4 5 4.381 2.858 0.039 - 1TET C5 6 4.244 2.867 0.020 - 1TET C6 7 4.162 2.759 0.074 - 1TET C7 8 4.050 2.774 0.163 - 1TET C8 9 3.978 2.662 0.207 - 1TET C9 10 4.009 2.535 0.162 - 1TET O2 11 3.926 2.436 0.205 - 1TET C10 12 3.979 2.305 0.239 - 1TET C11 13 4.115 2.512 0.076 - 1TET C12 14 4.190 2.625 0.032 - 1TET C13 15 4.013 2.915 0.200 - 1TET C14 16 4.104 3.007 0.248 - 1TET C15 17 4.064 3.140 0.279 - 1TET C16 18 3.930 3.179 0.268 - 1TET C17 19 3.832 3.086 0.229 - 1TET C18 20 3.877 2.956 0.186 - 1TET C19 21 3.690 3.119 0.220 - 1TET N1 22 3.669 3.197 0.091 - 1TET C20 23 3.641 3.191 0.344 - 1TET C21 24 4.191 2.964 -0.058 - 1TET C22 25 4.277 3.061 -0.115 - 1TET H1 26 4.577 2.941 -0.022 - 1TET H2 27 4.419 2.780 0.103 - 1TET H3 28 3.893 2.671 0.274 - 1TET H4 29 3.995 2.245 0.150 - 1TET H5 30 3.908 2.252 0.303 - 1TET H6 31 4.074 2.315 0.294 - 1TET H7 32 4.147 2.415 0.039 - 1TET H8 33 4.268 2.604 -0.039 - 1TET H9 34 4.211 2.991 0.259 - 1TET H10 35 4.136 3.210 0.320 - 1TET H11 36 3.902 3.281 0.291 - 1TET H12 37 3.812 2.878 0.149 - 1TET H13 38 3.635 3.024 0.212 - 1TET H14 39 3.708 3.290 0.084 - 1TET H15 40 3.536 3.219 0.333 - 1TET H16 41 3.699 3.282 0.364 - 1TET H17 42 3.652 3.127 0.432 - 1TET H18 43 4.084 2.962 -0.074 - 1TET H19 44 4.235 3.138 -0.179 - 2TET C23 45 3.610 3.152 -0.028 - 2TET O3 46 3.565 3.035 -0.027 - 2TET C24 47 3.611 3.240 -0.152 - 2TET C25 48 3.660 3.367 -0.151 - 2TET C26 49 3.668 3.442 -0.263 - 2TET C27 50 3.617 3.395 -0.383 - 2TET C28 51 3.629 3.468 -0.509 - 2TET C29 52 3.751 3.482 -0.575 - 2TET C30 53 3.754 3.571 -0.683 - 2TET C31 54 3.642 3.639 -0.733 - 2TET O4 55 3.666 3.728 -0.831 - 2TET C32 56 3.558 3.824 -0.849 - 2TET C33 57 3.520 3.605 -0.671 - 2TET C34 58 3.509 3.526 -0.560 - 2TET C35 59 3.882 3.433 -0.521 - 2TET C36 60 3.898 3.300 -0.472 - 2TET C37 61 4.018 3.262 -0.428 - 2TET C38 62 4.129 3.342 -0.439 - 2TET C39 63 4.121 3.470 -0.484 - 2TET C40 64 4.000 3.519 -0.533 - 2TET C41 65 4.248 3.560 -0.487 - 2TET N2 66 4.253 3.628 -0.354 - 2TET C42 67 4.251 3.651 -0.608 - 2TET C43 68 3.551 3.267 -0.386 - 2TET C44 69 3.550 3.194 -0.272 - 2TET H20 70 3.702 3.406 -0.059 - 2TET H21 71 3.719 3.538 -0.269 - 2TET H22 72 3.850 3.583 -0.734 - 2TET H23 73 3.594 3.907 -0.909 - 2TET H24 74 3.515 3.865 -0.758 - 2TET H25 75 3.478 3.775 -0.908 - 2TET H26 76 3.425 3.645 -0.708 - 2TET H27 77 3.415 3.513 -0.509 - 2TET H28 78 3.815 3.232 -0.465 - 2TET H29 79 4.045 3.167 -0.385 - 2TET H30 80 4.215 3.306 -0.383 - 2TET H31 81 3.996 3.623 -0.564 - 2TET H32 82 4.338 3.498 -0.491 - 2TET H33 83 4.166 3.638 -0.301 - 2TET H34 84 4.347 3.704 -0.604 - 2TET H35 85 4.173 3.726 -0.598 - 2TET H36 86 4.243 3.595 -0.702 - 2TET H37 87 3.521 3.235 -0.484 - 2TET H38 88 3.515 3.091 -0.275 - 3TET C45 89 4.361 3.706 -0.309 - 3TET O5 90 4.473 3.682 -0.356 - 3TET C46 91 4.348 3.793 -0.183 - 3TET C47 92 4.223 3.817 -0.128 - 3TET C48 93 4.217 3.894 -0.009 - 3TET C49 94 4.328 3.950 0.049 - 3TET C50 95 4.320 4.036 0.175 - 3TET C51 96 4.251 3.998 0.290 - 3TET C52 97 4.230 4.086 0.393 - 3TET C53 98 4.288 4.221 0.388 - 3TET O6 99 4.270 4.300 0.495 - 3TET C54 100 4.289 4.445 0.478 - 3TET C55 101 4.357 4.260 0.274 - 3TET C56 102 4.374 4.164 0.168 - 3TET C57 103 4.214 3.853 0.312 - 3TET C58 104 4.311 3.747 0.305 - 3TET C59 105 4.276 3.617 0.317 - 3TET C60 106 4.148 3.575 0.332 - 3TET C61 107 4.049 3.673 0.341 - 3TET C62 108 4.080 3.808 0.335 - 3TET C63 109 3.908 3.630 0.365 - 3TET N3 110 3.827 3.689 0.262 - 3TET C64 111 3.847 3.675 0.501 - 3TET C65 112 4.448 3.933 -0.012 - 3TET C66 113 4.460 3.853 -0.124 - 3TET H39 114 4.131 3.769 -0.159 - 3TET H40 115 4.122 3.909 0.041 - 3TET H41 116 4.179 4.056 0.483 - 3TET H42 117 4.391 4.475 0.453 - 3TET H43 118 4.255 4.498 0.568 - 3TET H44 119 4.220 4.483 0.402 - 3TET H45 120 4.414 4.352 0.269 - 3TET H46 121 4.430 4.190 0.079 - 3TET H47 122 4.416 3.765 0.287 - 3TET H48 123 4.356 3.543 0.314 - 3TET H49 124 4.121 3.471 0.348 - 3TET H50 125 4.005 3.886 0.344 - 3TET H51 126 3.900 3.521 0.360 - 3TET H52 127 3.822 3.791 0.267 - 3TET H53 128 3.903 3.637 0.587 - 3TET H54 129 3.745 3.636 0.507 - 3TET H55 130 3.843 3.784 0.512 - 3TET H56 131 4.535 3.982 0.031 - 3TET H57 132 4.560 3.836 -0.164 - 4TET C67 133 3.768 3.620 0.156 - 4TET O7 134 3.768 3.499 0.155 - 4TET C68 135 3.692 3.695 0.059 - 4TET C69 136 3.574 3.634 0.004 - 4TET C70 137 3.512 3.693 -0.099 - 4TET C71 138 3.552 3.819 -0.148 - 4TET C72 139 3.470 3.882 -0.252 - 4TET C73 140 3.433 4.018 -0.248 - 4TET C74 141 3.368 4.076 -0.365 - 4TET C75 142 3.320 3.989 -0.468 - 4TET O8 143 3.259 4.039 -0.585 - 4TET C76 144 3.208 4.173 -0.585 - 4TET C77 145 3.344 3.857 -0.462 - 4TET C78 146 3.427 3.804 -0.365 - 4TET C79 147 3.461 4.106 -0.134 - 4TET C80 148 3.536 4.223 -0.149 - 4TET C81 149 3.567 4.300 -0.034 - 4TET C82 150 3.540 4.258 0.098 - 4TET C83 151 3.471 4.143 0.111 - 4TET C84 152 3.437 4.065 -0.003 - 4TET C85 153 3.442 4.100 0.257 - 4TET N4 154 3.558 4.016 0.304 - 4TET C86 155 3.315 4.015 0.271 - 4TET C87 156 3.662 3.884 -0.085 - 4TET C88 157 3.724 3.824 0.021 - 4TET H58 158 3.533 3.541 0.044 - 4TET H59 159 3.426 3.642 -0.142 - 4TET H60 160 3.360 4.184 -0.375 - 4TET H61 161 3.131 4.194 -0.511 - 4TET H62 162 3.160 4.183 -0.683 - 4TET H63 163 3.291 4.243 -0.585 - 4TET H64 164 3.314 3.792 -0.545 - 4TET H65 165 3.457 3.700 -0.367 - 4TET H66 166 3.571 4.264 -0.244 - 4TET H67 167 3.633 4.386 -0.042 - 4TET H68 168 3.563 4.320 0.184 - 4TET H69 169 3.376 3.976 0.013 - 4TET H70 170 3.435 4.186 0.326 - 4TET H71 171 3.561 3.918 0.277 - 4TET H72 172 3.227 4.065 0.232 - 4TET H73 173 3.293 4.003 0.378 - 4TET H74 174 3.329 3.915 0.229 - 4TET H75 175 3.705 3.975 -0.125 - 4TET H76 176 3.818 3.865 0.056 - 5CAP C89 177 4.532 3.380 -0.200 - 5CAP O9 178 4.450 3.266 -0.188 - 5CAP H77 179 4.597 3.381 -0.288 - 5CAP H78 180 4.589 3.393 -0.108 - 5CAP H79 181 4.467 3.467 -0.207 - 6CAP C90 182 3.906 4.272 0.249 - 6CAP C91 183 3.830 4.266 0.383 - 6CAP C92 184 3.795 4.407 0.427 - 6CAP C93 185 3.921 4.193 0.488 - 6CAP O10 186 3.699 4.203 0.361 - 6CAP C94 187 3.680 4.069 0.328 - 6CAP O11 188 3.771 3.987 0.322 - 6CAP H80 189 3.841 4.309 0.169 - 6CAP H81 190 3.938 4.175 0.210 - 6CAP H82 191 3.994 4.335 0.264 - 6CAP H83 192 3.749 4.455 0.339 - 6CAP H84 193 3.888 4.457 0.458 - 6CAP H85 194 3.725 4.407 0.510 - 6CAP H86 195 4.001 4.263 0.519 - 6CAP H87 196 3.853 4.162 0.567 - 6CAP H88 197 3.972 4.104 0.449 - 4.33329 4.33329 4.33329 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94000.0 - 197 - 1TET C1 1 4.238 2.644 -0.134 - 1TET O1 2 4.335 2.568 -0.135 - 1TET C2 3 4.226 2.741 -0.026 - 1TET C3 4 4.130 2.845 -0.037 - 1TET C4 5 4.117 2.938 0.065 - 1TET C5 6 4.206 2.946 0.176 - 1TET C6 7 4.191 3.052 0.280 - 1TET C7 8 4.071 3.103 0.335 - 1TET C8 9 4.086 3.207 0.433 - 1TET C9 10 4.207 3.266 0.468 - 1TET O2 11 4.204 3.371 0.563 - 1TET C10 12 4.319 3.454 0.573 - 1TET C11 13 4.325 3.220 0.407 - 1TET C12 14 4.315 3.106 0.321 - 1TET C13 15 3.935 3.057 0.305 - 1TET C14 16 3.906 2.918 0.312 - 1TET C15 17 3.779 2.866 0.288 - 1TET C16 18 3.684 2.955 0.250 - 1TET C17 19 3.703 3.096 0.243 - 1TET C18 20 3.831 3.146 0.274 - 1TET C19 21 3.586 3.182 0.212 - 1TET N1 22 3.602 3.253 0.083 - 1TET C20 23 3.553 3.289 0.314 - 1TET C21 24 4.310 2.849 0.171 - 1TET C22 25 4.323 2.750 0.079 - 1TET H1 26 4.050 2.846 -0.109 - 1TET H2 27 4.032 3.004 0.058 - 1TET H3 28 3.996 3.244 0.482 - 1TET H4 29 4.419 3.407 0.565 - 1TET H5 30 4.331 3.495 0.674 - 1TET H6 31 4.317 3.540 0.506 - 1TET H7 32 4.421 3.265 0.429 - 1TET H8 33 4.412 3.073 0.285 - 1TET H9 34 3.986 2.849 0.335 - 1TET H10 35 3.761 2.759 0.301 - 1TET H11 36 3.583 2.919 0.232 - 1TET H12 37 3.850 3.253 0.280 - 1TET H13 38 3.495 3.121 0.211 - 1TET H14 39 3.679 3.321 0.087 - 1TET H15 40 3.510 3.238 0.400 - 1TET H16 41 3.477 3.359 0.278 - 1TET H17 42 3.640 3.344 0.351 - 1TET H18 43 4.381 2.860 0.253 - 1TET H19 44 4.404 2.678 0.090 - 2TET C23 45 3.529 3.215 -0.031 - 2TET O3 46 3.449 3.130 -0.016 - 2TET C24 47 3.535 3.292 -0.159 - 2TET C25 48 3.637 3.390 -0.178 - 2TET C26 49 3.639 3.464 -0.306 - 2TET C27 50 3.558 3.418 -0.408 - 2TET C28 51 3.569 3.488 -0.543 - 2TET C29 52 3.694 3.515 -0.611 - 2TET C30 53 3.684 3.594 -0.722 - 2TET C31 54 3.563 3.641 -0.774 - 2TET O4 55 3.567 3.710 -0.891 - 2TET C32 56 3.456 3.784 -0.938 - 2TET C33 57 3.437 3.602 -0.721 - 2TET C34 58 3.443 3.532 -0.601 - 2TET C35 59 3.823 3.454 -0.579 - 2TET C36 60 3.838 3.317 -0.534 - 2TET C37 61 3.966 3.274 -0.505 - 2TET C38 62 4.083 3.351 -0.530 - 2TET C39 63 4.068 3.480 -0.585 - 2TET C40 64 3.940 3.534 -0.606 - 2TET C41 65 4.191 3.571 -0.596 - 2TET N2 66 4.199 3.646 -0.474 - 2TET C42 67 4.187 3.666 -0.720 - 2TET C43 68 3.463 3.323 -0.389 - 2TET C44 69 3.447 3.263 -0.268 - 2TET H20 70 3.707 3.424 -0.102 - 2TET H21 71 3.723 3.532 -0.319 - 2TET H22 72 3.771 3.618 -0.781 - 2TET H23 73 3.487 3.827 -1.034 - 2TET H24 74 3.439 3.869 -0.871 - 2TET H25 75 3.367 3.722 -0.953 - 2TET H26 76 3.349 3.656 -0.756 - 2TET H27 77 3.350 3.520 -0.546 - 2TET H28 78 3.747 3.258 -0.530 - 2TET H29 79 3.981 3.183 -0.447 - 2TET H30 80 4.179 3.311 -0.502 - 2TET H31 81 3.935 3.639 -0.631 - 2TET H32 82 4.283 3.510 -0.604 - 2TET H33 83 4.127 3.638 -0.402 - 2TET H34 84 4.161 3.608 -0.809 - 2TET H35 85 4.286 3.709 -0.734 - 2TET H36 86 4.111 3.744 -0.712 - 2TET H37 87 3.396 3.292 -0.468 - 2TET H38 88 3.364 3.194 -0.257 - 3TET C45 89 4.307 3.726 -0.433 - 3TET O5 90 4.401 3.751 -0.512 - 3TET C46 91 4.312 3.795 -0.305 - 3TET C47 92 4.200 3.809 -0.211 - 3TET C48 93 4.219 3.856 -0.084 - 3TET C49 94 4.349 3.906 -0.043 - 3TET C50 95 4.369 3.963 0.091 - 3TET C51 96 4.334 3.893 0.209 - 3TET C52 97 4.348 3.955 0.331 - 3TET C53 98 4.403 4.083 0.346 - 3TET O6 99 4.408 4.131 0.477 - 3TET C54 100 4.359 4.262 0.500 - 3TET C55 101 4.444 4.151 0.233 - 3TET C56 102 4.427 4.091 0.104 - 3TET C57 103 4.289 3.756 0.210 - 3TET C58 104 4.379 3.652 0.175 - 3TET C59 105 4.336 3.522 0.183 - 3TET C60 106 4.205 3.491 0.226 - 3TET C61 107 4.120 3.589 0.267 - 3TET C62 108 4.161 3.723 0.259 - 3TET C63 109 3.985 3.564 0.332 - 3TET N3 110 3.880 3.634 0.260 - 3TET C64 111 3.989 3.603 0.477 - 3TET C65 112 4.450 3.913 -0.140 - 3TET C66 113 4.430 3.852 -0.264 - 3TET H39 114 4.107 3.755 -0.225 - 3TET H40 115 4.136 3.856 -0.013 - 3TET H41 116 4.307 3.912 0.421 - 3TET H42 117 4.298 4.275 0.591 - 3TET H43 118 4.293 4.292 0.418 - 3TET H44 119 4.442 4.333 0.503 - 3TET H45 120 4.491 4.247 0.253 - 3TET H46 121 4.461 4.137 0.012 - 3TET H47 122 4.475 3.682 0.133 - 3TET H48 123 4.392 3.441 0.136 - 3TET H49 124 4.167 3.389 0.216 - 3TET H50 125 4.102 3.806 0.296 - 3TET H51 126 3.958 3.459 0.329 - 3TET H52 127 3.883 3.736 0.269 - 3TET H53 128 4.085 3.588 0.529 - 3TET H54 129 3.916 3.539 0.525 - 3TET H55 130 3.963 3.710 0.482 - 3TET H56 131 4.551 3.944 -0.117 - 3TET H57 132 4.517 3.840 -0.328 - 4TET C67 133 3.789 3.586 0.165 - 4TET O7 134 3.789 3.462 0.157 - 4TET C68 135 3.720 3.670 0.072 - 4TET C69 136 3.593 3.633 0.027 - 4TET C70 137 3.532 3.701 -0.080 - 4TET C71 138 3.588 3.817 -0.123 - 4TET C72 139 3.524 3.899 -0.232 - 4TET C73 140 3.499 4.042 -0.229 - 4TET C74 141 3.436 4.106 -0.335 - 4TET C75 142 3.384 4.032 -0.442 - 4TET O8 143 3.326 4.088 -0.549 - 4TET C76 144 3.193 4.131 -0.515 - 4TET C77 145 3.404 3.894 -0.442 - 4TET C78 146 3.470 3.822 -0.343 - 4TET C79 147 3.543 4.129 -0.118 - 4TET C80 148 3.603 4.253 -0.145 - 4TET C81 149 3.655 4.328 -0.031 - 4TET C82 150 3.630 4.284 0.097 - 4TET C83 151 3.561 4.162 0.123 - 4TET C84 152 3.518 4.087 0.014 - 4TET C85 153 3.533 4.116 0.262 - 4TET N4 154 3.613 3.999 0.290 - 4TET C86 155 3.389 4.077 0.285 - 4TET C87 156 3.716 3.857 -0.084 - 4TET C88 157 3.789 3.781 0.009 - 4TET H58 158 3.560 3.538 0.066 - 4TET H59 159 3.431 3.676 -0.111 - 4TET H60 160 3.418 4.213 -0.332 - 4TET H61 161 3.126 4.092 -0.591 - 4TET H62 162 3.186 4.240 -0.512 - 4TET H63 163 3.163 4.085 -0.420 - 4TET H64 164 3.390 3.842 -0.536 - 4TET H65 165 3.493 3.717 -0.353 - 4TET H66 166 3.628 4.287 -0.245 - 4TET H67 167 3.700 4.426 -0.047 - 4TET H68 168 3.656 4.344 0.183 - 4TET H69 169 3.471 3.991 0.032 - 4TET H70 170 3.558 4.196 0.333 - 4TET H71 171 3.570 3.908 0.301 - 4TET H72 172 3.349 3.988 0.235 - 4TET H73 173 3.324 4.155 0.246 - 4TET H74 174 3.374 4.063 0.393 - 4TET H75 175 3.750 3.946 -0.135 - 4TET H76 176 3.891 3.804 0.035 - 5CAP C89 177 4.134 2.528 -0.313 - 5CAP O9 178 4.136 2.645 -0.227 - 5CAP H77 179 4.227 2.520 -0.371 - 5CAP H78 180 4.055 2.542 -0.386 - 5CAP H79 181 4.115 2.429 -0.270 - 6CAP C90 182 3.999 4.123 0.237 - 6CAP C91 183 3.933 4.155 0.377 - 6CAP C92 184 3.951 4.302 0.413 - 6CAP C93 185 4.004 4.073 0.485 - 6CAP O10 186 3.787 4.134 0.372 - 6CAP C94 187 3.739 4.007 0.346 - 6CAP O11 188 3.796 3.899 0.348 - 6CAP H80 189 3.944 4.182 0.163 - 6CAP H81 190 3.990 4.017 0.216 - 6CAP H82 191 4.107 4.140 0.234 - 6CAP H83 192 3.905 4.364 0.336 - 6CAP H84 193 4.059 4.318 0.410 - 6CAP H85 194 3.908 4.316 0.512 - 6CAP H86 195 3.939 4.042 0.567 - 6CAP H87 196 4.042 3.980 0.439 - 6CAP H88 197 4.092 4.124 0.524 - 4.34231 4.34231 4.34231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106000.0 - 197 - 1TET C1 1 4.493 2.786 0.604 - 1TET O1 2 4.604 2.735 0.588 - 1TET C2 3 4.385 2.737 0.518 - 1TET C3 4 4.250 2.784 0.532 - 1TET C4 5 4.159 2.743 0.430 - 1TET C5 6 4.193 2.669 0.319 - 1TET C6 7 4.098 2.625 0.217 - 1TET C7 8 4.013 2.720 0.149 - 1TET C8 9 3.918 2.671 0.061 - 1TET C9 10 3.901 2.534 0.033 - 1TET O2 11 3.811 2.472 -0.056 - 1TET C10 12 3.699 2.549 -0.110 - 1TET C11 13 3.988 2.449 0.100 - 1TET C12 14 4.088 2.488 0.190 - 1TET C13 15 4.025 2.862 0.166 - 1TET C14 16 4.148 2.931 0.164 - 1TET C15 17 4.154 3.068 0.194 - 1TET C16 18 4.036 3.140 0.202 - 1TET C17 19 3.910 3.080 0.197 - 1TET C18 20 3.907 2.945 0.183 - 1TET C19 21 3.787 3.161 0.204 - 1TET N1 22 3.782 3.237 0.075 - 1TET C20 23 3.794 3.261 0.325 - 1TET C21 24 4.322 2.625 0.307 - 1TET C22 25 4.416 2.656 0.409 - 1TET H1 26 4.216 2.846 0.613 - 1TET H2 27 4.056 2.774 0.448 - 1TET H3 28 3.849 2.741 0.017 - 1TET H4 29 3.731 2.619 -0.187 - 1TET H5 30 3.636 2.585 -0.028 - 1TET H6 31 3.633 2.478 -0.160 - 1TET H7 32 3.981 2.345 0.070 - 1TET H8 33 4.150 2.420 0.246 - 1TET H9 34 4.240 2.884 0.134 - 1TET H10 35 4.248 3.123 0.186 - 1TET H11 36 4.036 3.248 0.214 - 1TET H12 37 3.806 2.904 0.181 - 1TET H13 38 3.698 3.098 0.213 - 1TET H14 39 3.784 3.339 0.079 - 1TET H15 40 3.692 3.277 0.359 - 1TET H16 41 3.830 3.359 0.293 - 1TET H17 42 3.845 3.221 0.414 - 1TET H18 43 4.345 2.559 0.223 - 1TET H19 44 4.514 2.612 0.399 - 2TET C23 45 3.728 3.183 -0.034 - 2TET O3 46 3.679 3.067 -0.027 - 2TET C24 47 3.721 3.255 -0.165 - 2TET C25 48 3.786 3.375 -0.188 - 2TET C26 49 3.780 3.444 -0.310 - 2TET C27 50 3.696 3.399 -0.414 - 2TET C28 51 3.665 3.483 -0.533 - 2TET C29 52 3.760 3.545 -0.612 - 2TET C30 53 3.715 3.622 -0.713 - 2TET C31 54 3.581 3.644 -0.741 - 2TET O4 55 3.532 3.720 -0.845 - 2TET C32 56 3.625 3.797 -0.921 - 2TET C33 57 3.488 3.562 -0.675 - 2TET C34 58 3.529 3.485 -0.569 - 2TET C35 59 3.901 3.531 -0.598 - 2TET C36 60 3.955 3.403 -0.579 - 2TET C37 61 4.089 3.381 -0.568 - 2TET C38 62 4.178 3.490 -0.580 - 2TET C39 63 4.130 3.616 -0.602 - 2TET C40 64 3.997 3.639 -0.609 - 2TET C41 65 4.231 3.729 -0.605 - 2TET N2 66 4.246 3.788 -0.473 - 2TET C42 67 4.193 3.825 -0.713 - 2TET C43 68 3.628 3.279 -0.391 - 2TET C44 69 3.643 3.201 -0.269 - 2TET H20 70 3.860 3.411 -0.117 - 2TET H21 71 3.838 3.536 -0.313 - 2TET H22 72 3.789 3.653 -0.786 - 2TET H23 73 3.684 3.730 -0.986 - 2TET H24 74 3.697 3.860 -0.869 - 2TET H25 75 3.577 3.864 -0.992 - 2TET H26 76 3.382 3.562 -0.701 - 2TET H27 77 3.456 3.438 -0.504 - 2TET H28 78 3.893 3.315 -0.570 - 2TET H29 79 4.120 3.277 -0.554 - 2TET H30 80 4.283 3.466 -0.566 - 2TET H31 81 3.958 3.739 -0.625 - 2TET H32 82 4.328 3.688 -0.631 - 2TET H33 83 4.189 3.747 -0.400 - 2TET H34 84 4.120 3.895 -0.671 - 2TET H35 85 4.145 3.774 -0.796 - 2TET H36 86 4.283 3.883 -0.739 - 2TET H37 87 3.556 3.244 -0.464 - 2TET H38 88 3.576 3.118 -0.249 - 3TET C45 89 4.340 3.885 -0.430 - 3TET O5 90 4.433 3.906 -0.509 - 3TET C46 91 4.348 3.939 -0.297 - 3TET C47 92 4.233 3.961 -0.232 - 3TET C48 93 4.237 4.013 -0.102 - 3TET C49 94 4.363 4.051 -0.040 - 3TET C50 95 4.360 4.106 0.097 - 3TET C51 96 4.298 4.036 0.200 - 3TET C52 97 4.291 4.102 0.325 - 3TET C53 98 4.337 4.229 0.352 - 3TET O6 99 4.328 4.298 0.474 - 3TET C54 100 4.199 4.282 0.541 - 3TET C55 101 4.399 4.298 0.244 - 3TET C56 102 4.402 4.241 0.112 - 3TET C57 103 4.249 3.897 0.201 - 3TET C58 104 4.336 3.797 0.169 - 3TET C59 105 4.298 3.664 0.161 - 3TET C60 106 4.166 3.627 0.194 - 3TET C61 107 4.075 3.726 0.236 - 3TET C62 108 4.117 3.861 0.227 - 3TET C63 109 3.941 3.690 0.294 - 3TET N3 110 3.849 3.743 0.194 - 3TET C64 111 3.924 3.750 0.435 - 3TET C65 112 4.479 4.041 -0.118 - 3TET C66 113 4.474 3.983 -0.245 - 3TET H39 114 4.139 3.931 -0.277 - 3TET H40 115 4.145 4.020 -0.046 - 3TET H41 116 4.266 4.045 0.415 - 3TET H42 117 4.120 4.336 0.488 - 3TET H43 118 4.205 4.324 0.640 - 3TET H44 119 4.164 4.180 0.562 - 3TET H45 120 4.436 4.399 0.254 - 3TET H46 121 4.435 4.307 0.032 - 3TET H47 122 4.442 3.808 0.150 - 3TET H48 123 4.362 3.581 0.133 - 3TET H49 124 4.137 3.522 0.202 - 3TET H50 125 4.049 3.939 0.259 - 3TET H51 126 3.936 3.582 0.306 - 3TET H52 127 3.818 3.839 0.209 - 3TET H53 128 3.844 3.698 0.489 - 3TET H54 129 3.901 3.856 0.425 - 3TET H55 130 4.016 3.749 0.494 - 3TET H56 131 4.575 4.078 -0.083 - 3TET H57 132 4.564 3.973 -0.303 - 4TET C67 133 3.787 3.669 0.094 - 4TET O7 134 3.782 3.545 0.107 - 4TET C68 135 3.722 3.736 -0.022 - 4TET C69 136 3.618 3.668 -0.090 - 4TET C70 137 3.544 3.737 -0.189 - 4TET C71 138 3.577 3.865 -0.232 - 4TET C72 139 3.509 3.937 -0.348 - 4TET C73 140 3.475 4.075 -0.347 - 4TET C74 141 3.413 4.128 -0.462 - 4TET C75 142 3.381 4.052 -0.573 - 4TET O8 143 3.333 4.113 -0.688 - 4TET C76 144 3.198 4.072 -0.730 - 4TET C77 145 3.410 3.915 -0.572 - 4TET C78 146 3.469 3.856 -0.459 - 4TET C79 147 3.491 4.167 -0.232 - 4TET C80 148 3.538 4.299 -0.246 - 4TET C81 149 3.552 4.379 -0.135 - 4TET C82 150 3.521 4.337 -0.014 - 4TET C83 151 3.482 4.207 0.009 - 4TET C84 152 3.467 4.125 -0.105 - 4TET C85 153 3.455 4.164 0.151 - 4TET N4 154 3.558 4.066 0.172 - 4TET C86 155 3.315 4.103 0.165 - 4TET C87 156 3.683 3.925 -0.167 - 4TET C88 157 3.760 3.866 -0.064 - 4TET H58 158 3.588 3.569 -0.057 - 4TET H59 159 3.462 3.686 -0.238 - 4TET H60 160 3.380 4.231 -0.465 - 4TET H61 161 3.195 3.963 -0.740 - 4TET H62 162 3.181 4.119 -0.827 - 4TET H63 163 3.121 4.103 -0.659 - 4TET H64 164 3.388 3.857 -0.661 - 4TET H65 165 3.491 3.751 -0.475 - 4TET H66 166 3.571 4.344 -0.340 - 4TET H67 167 3.600 4.473 -0.158 - 4TET H68 168 3.531 4.404 0.071 - 4TET H69 169 3.439 4.022 -0.085 - 4TET H70 170 3.460 4.241 0.229 - 4TET H71 171 3.598 4.019 0.090 - 4TET H72 172 3.241 4.181 0.146 - 4TET H73 173 3.309 4.052 0.261 - 4TET H74 174 3.292 4.024 0.092 - 4TET H75 175 3.719 4.023 -0.197 - 4TET H76 176 3.838 3.929 -0.020 - 5CAP C89 177 4.573 2.929 0.776 - 5CAP O9 178 4.466 2.885 0.690 - 5CAP H77 179 4.550 3.021 0.830 - 5CAP H78 180 4.668 2.951 0.726 - 5CAP H79 181 4.594 2.848 0.846 - 6CAP C90 182 3.660 4.021 0.569 - 6CAP C91 183 3.700 4.153 0.503 - 6CAP C92 184 3.848 4.176 0.501 - 6CAP C93 185 3.631 4.275 0.581 - 6CAP O10 186 3.643 4.171 0.371 - 6CAP C94 187 3.647 4.071 0.278 - 6CAP O11 188 3.733 3.985 0.269 - 6CAP H80 189 3.684 3.934 0.508 - 6CAP H81 190 3.552 4.022 0.584 - 6CAP H82 191 3.694 4.014 0.673 - 6CAP H83 192 3.899 4.113 0.428 - 6CAP H84 193 3.888 4.152 0.600 - 6CAP H85 194 3.868 4.284 0.489 - 6CAP H86 195 3.660 4.365 0.528 - 6CAP H87 196 3.523 4.264 0.591 - 6CAP H88 197 3.665 4.284 0.685 - 4.35455 4.35455 4.35455 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108000.0 - 197 - 1TET C1 1 4.381 2.790 -0.187 - 1TET O1 2 4.438 2.683 -0.177 - 1TET C2 3 4.336 2.857 -0.060 - 1TET C3 4 4.376 2.815 0.064 - 1TET C4 5 4.330 2.890 0.173 - 1TET C5 6 4.243 2.998 0.166 - 1TET C6 7 4.210 3.072 0.297 - 1TET C7 8 4.077 3.084 0.346 - 1TET C8 9 4.063 3.167 0.467 - 1TET C9 10 4.175 3.229 0.530 - 1TET O2 11 4.146 3.319 0.630 - 1TET C10 12 4.238 3.437 0.633 - 1TET C11 13 4.303 3.199 0.485 - 1TET C12 14 4.327 3.128 0.366 - 1TET C13 15 3.957 3.031 0.278 - 1TET C14 16 3.945 2.896 0.240 - 1TET C15 17 3.832 2.843 0.182 - 1TET C16 18 3.719 2.918 0.156 - 1TET C17 19 3.728 3.051 0.191 - 1TET C18 20 3.842 3.111 0.249 - 1TET C19 21 3.604 3.138 0.185 - 1TET N1 22 3.601 3.220 0.062 - 1TET C20 23 3.578 3.232 0.315 - 1TET C21 24 4.202 3.034 0.037 - 1TET C22 25 4.244 2.966 -0.076 - 1TET H1 26 4.443 2.730 0.071 - 1TET H2 27 4.354 2.851 0.271 - 1TET H3 28 3.966 3.184 0.515 - 1TET H4 29 4.313 3.430 0.712 - 1TET H5 30 4.182 3.523 0.669 - 1TET H6 31 4.287 3.470 0.541 - 1TET H7 32 4.393 3.238 0.531 - 1TET H8 33 4.429 3.116 0.335 - 1TET H9 34 4.022 2.829 0.275 - 1TET H10 35 3.841 2.737 0.162 - 1TET H11 36 3.635 2.872 0.104 - 1TET H12 37 3.839 3.217 0.271 - 1TET H13 38 3.521 3.067 0.188 - 1TET H14 39 3.655 3.308 0.063 - 1TET H15 40 3.579 3.171 0.406 - 1TET H16 41 3.481 3.281 0.300 - 1TET H17 42 3.655 3.309 0.319 - 1TET H18 43 4.141 3.124 0.037 - 1TET H19 44 4.203 2.996 -0.172 - 2TET C23 45 3.531 3.180 -0.049 - 2TET O3 46 3.459 3.081 -0.043 - 2TET C24 47 3.522 3.261 -0.171 - 2TET C25 48 3.612 3.366 -0.196 - 2TET C26 49 3.606 3.439 -0.319 - 2TET C27 50 3.509 3.427 -0.414 - 2TET C28 51 3.505 3.506 -0.543 - 2TET C29 52 3.628 3.538 -0.609 - 2TET C30 53 3.617 3.621 -0.723 - 2TET C31 54 3.503 3.680 -0.763 - 2TET O4 55 3.494 3.758 -0.876 - 2TET C32 56 3.613 3.819 -0.934 - 2TET C33 57 3.385 3.641 -0.702 - 2TET C34 58 3.384 3.558 -0.591 - 2TET C35 59 3.752 3.474 -0.577 - 2TET C36 60 3.766 3.337 -0.557 - 2TET C37 61 3.893 3.282 -0.540 - 2TET C38 62 4.006 3.366 -0.537 - 2TET C39 63 3.999 3.499 -0.565 - 2TET C40 64 3.872 3.554 -0.582 - 2TET C41 65 4.124 3.583 -0.578 - 2TET N2 66 4.144 3.664 -0.460 - 2TET C42 67 4.129 3.658 -0.704 - 2TET C43 68 3.414 3.329 -0.386 - 2TET C44 69 3.420 3.245 -0.271 - 2TET H20 70 3.692 3.398 -0.130 - 2TET H21 71 3.684 3.514 -0.333 - 2TET H22 72 3.709 3.632 -0.780 - 2TET H23 73 3.667 3.748 -0.995 - 2TET H24 74 3.669 3.871 -0.855 - 2TET H25 75 3.581 3.903 -0.997 - 2TET H26 76 3.296 3.685 -0.745 - 2TET H27 77 3.294 3.531 -0.537 - 2TET H28 78 3.677 3.275 -0.552 - 2TET H29 79 3.899 3.175 -0.544 - 2TET H30 80 4.105 3.321 -0.536 - 2TET H31 81 3.856 3.659 -0.604 - 2TET H32 82 4.206 3.511 -0.574 - 2TET H33 83 4.077 3.645 -0.385 - 2TET H34 84 4.081 3.755 -0.694 - 2TET H35 85 4.085 3.592 -0.779 - 2TET H36 86 4.232 3.679 -0.736 - 2TET H37 87 3.338 3.312 -0.462 - 2TET H38 88 3.349 3.164 -0.261 - 3TET C45 89 4.260 3.712 -0.415 - 3TET O5 90 4.363 3.699 -0.480 - 3TET C46 91 4.275 3.770 -0.281 - 3TET C47 92 4.403 3.810 -0.238 - 3TET C48 93 4.425 3.860 -0.111 - 3TET C49 94 4.322 3.872 -0.018 - 3TET C50 95 4.343 3.933 0.120 - 3TET C51 96 4.289 3.869 0.234 - 3TET C52 97 4.297 3.940 0.355 - 3TET C53 98 4.364 4.061 0.367 - 3TET O6 99 4.371 4.114 0.489 - 3TET C54 100 4.500 4.164 0.527 - 3TET C55 101 4.418 4.123 0.250 - 3TET C56 102 4.407 4.056 0.127 - 3TET C57 103 4.244 3.727 0.235 - 3TET C58 104 4.332 3.620 0.202 - 3TET C59 105 4.285 3.486 0.204 - 3TET C60 106 4.148 3.460 0.246 - 3TET C61 107 4.066 3.567 0.287 - 3TET C62 108 4.113 3.700 0.281 - 3TET C63 109 3.919 3.549 0.334 - 3TET N3 110 3.841 3.633 0.249 - 3TET C64 111 3.893 3.585 0.476 - 3TET C65 112 4.196 3.835 -0.057 - 3TET C66 113 4.172 3.788 -0.190 - 3TET H39 114 4.492 3.793 -0.298 - 3TET H40 115 4.524 3.899 -0.093 - 3TET H41 116 4.250 3.893 0.441 - 3TET H42 117 4.515 4.149 0.634 - 3TET H43 118 4.501 4.272 0.508 - 3TET H44 119 4.588 4.118 0.481 - 3TET H45 120 4.467 4.218 0.268 - 3TET H46 121 4.450 4.104 0.040 - 3TET H47 122 4.430 3.650 0.168 - 3TET H48 123 4.347 3.402 0.176 - 3TET H49 124 4.099 3.364 0.238 - 3TET H50 125 4.046 3.783 0.302 - 3TET H51 126 3.887 3.445 0.322 - 3TET H52 127 3.828 3.730 0.274 - 3TET H53 128 3.940 3.681 0.500 - 3TET H54 129 3.948 3.507 0.529 - 3TET H55 130 3.785 3.589 0.498 - 3TET H56 131 4.122 3.866 0.015 - 3TET H57 132 4.072 3.747 -0.208 - 4TET C67 133 3.787 3.593 0.130 - 4TET O7 134 3.776 3.471 0.111 - 4TET C68 135 3.719 3.688 0.037 - 4TET C69 136 3.595 3.658 -0.020 - 4TET C70 137 3.537 3.733 -0.123 - 4TET C71 138 3.597 3.850 -0.163 - 4TET C72 139 3.548 3.933 -0.277 - 4TET C73 140 3.536 4.071 -0.275 - 4TET C74 141 3.489 4.140 -0.386 - 4TET C75 142 3.455 4.076 -0.502 - 4TET O8 143 3.405 4.153 -0.609 - 4TET C76 144 3.342 4.085 -0.719 - 4TET C77 145 3.470 3.931 -0.505 - 4TET C78 146 3.516 3.863 -0.389 - 4TET C79 147 3.569 4.145 -0.154 - 4TET C80 148 3.647 4.265 -0.168 - 4TET C81 149 3.682 4.336 -0.054 - 4TET C82 150 3.631 4.292 0.075 - 4TET C83 151 3.572 4.165 0.093 - 4TET C84 152 3.528 4.105 -0.025 - 4TET C85 153 3.539 4.114 0.233 - 4TET N4 154 3.617 3.995 0.262 - 4TET C86 155 3.390 4.085 0.236 - 4TET C87 156 3.718 3.883 -0.094 - 4TET C88 157 3.778 3.805 -0.002 - 4TET H58 158 3.543 3.572 0.019 - 4TET H59 159 3.450 3.698 -0.179 - 4TET H60 160 3.482 4.248 -0.381 - 4TET H61 161 3.280 4.160 -0.771 - 4TET H62 162 3.280 4.001 -0.687 - 4TET H63 163 3.414 4.046 -0.792 - 4TET H64 164 3.450 3.875 -0.595 - 4TET H65 165 3.509 3.755 -0.389 - 4TET H66 166 3.682 4.292 -0.266 - 4TET H67 167 3.733 4.431 -0.060 - 4TET H68 168 3.660 4.355 0.158 - 4TET H69 169 3.470 4.012 -0.018 - 4TET H70 170 3.559 4.192 0.306 - 4TET H71 171 3.624 3.924 0.189 - 4TET H72 172 3.364 4.066 0.341 - 4TET H73 173 3.361 3.990 0.190 - 4TET H74 174 3.339 4.174 0.195 - 4TET H75 175 3.775 3.973 -0.118 - 4TET H76 176 3.878 3.832 0.028 - 5CAP C89 177 4.431 2.789 -0.426 - 5CAP O9 178 4.369 2.861 -0.315 - 5CAP H77 179 4.540 2.790 -0.415 - 5CAP H78 180 4.414 2.843 -0.519 - 5CAP H79 181 4.398 2.684 -0.433 - 6CAP C90 182 3.874 3.960 0.613 - 6CAP C91 183 3.854 4.090 0.535 - 6CAP C92 184 3.985 4.133 0.470 - 6CAP C93 185 3.798 4.203 0.631 - 6CAP O10 186 3.738 4.089 0.441 - 6CAP C94 187 3.726 3.998 0.344 - 6CAP O11 188 3.804 3.912 0.318 - 6CAP H80 189 3.779 3.933 0.660 - 6CAP H81 190 3.946 3.974 0.694 - 6CAP H82 191 3.909 3.879 0.550 - 6CAP H83 192 3.963 4.225 0.414 - 6CAP H84 193 4.013 4.061 0.392 - 6CAP H85 194 4.063 4.144 0.546 - 6CAP H86 195 3.707 4.162 0.678 - 6CAP H87 196 3.870 4.232 0.708 - 6CAP H88 197 3.772 4.293 0.574 - 4.34769 4.34769 4.34769 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114000.0 - 197 - 1TET C1 1 3.913 3.283 0.680 - 1TET O1 2 3.936 3.397 0.638 - 1TET C2 3 3.972 3.170 0.606 - 1TET C3 4 4.083 3.183 0.520 - 1TET C4 5 4.136 3.073 0.449 - 1TET C5 6 4.081 2.945 0.458 - 1TET C6 7 4.144 2.834 0.385 - 1TET C7 8 4.187 2.832 0.244 - 1TET C8 9 4.248 2.722 0.194 - 1TET C9 10 4.279 2.612 0.274 - 1TET O2 11 4.350 2.507 0.221 - 1TET C10 12 4.280 2.388 0.243 - 1TET C11 13 4.242 2.619 0.412 - 1TET C12 14 4.173 2.726 0.464 - 1TET C13 15 4.153 2.945 0.158 - 1TET C14 16 4.253 3.016 0.087 - 1TET C15 17 4.214 3.115 -0.007 - 1TET C16 18 4.078 3.139 -0.028 - 1TET C17 19 3.975 3.072 0.039 - 1TET C18 20 4.018 2.972 0.135 - 1TET C19 21 3.832 3.103 0.019 - 1TET N1 22 3.808 3.200 -0.085 - 1TET C20 23 3.787 3.168 0.146 - 1TET C21 24 3.973 2.928 0.547 - 1TET C22 25 3.916 3.043 0.613 - 1TET H1 26 4.122 3.283 0.502 - 1TET H2 27 4.223 3.091 0.385 - 1TET H3 28 4.289 2.709 0.095 - 1TET H4 29 4.271 2.356 0.348 - 1TET H5 30 4.324 2.307 0.184 - 1TET H6 31 4.176 2.399 0.211 - 1TET H7 32 4.286 2.549 0.483 - 1TET H8 33 4.140 2.718 0.567 - 1TET H9 34 4.357 2.988 0.098 - 1TET H10 35 4.283 3.178 -0.064 - 1TET H11 36 4.051 3.221 -0.095 - 1TET H12 37 3.939 2.925 0.194 - 1TET H13 38 3.772 3.014 -0.000 - 1TET H14 39 3.817 3.300 -0.064 - 1TET H15 40 3.847 3.258 0.163 - 1TET H16 41 3.808 3.108 0.235 - 1TET H17 42 3.681 3.194 0.138 - 1TET H18 43 3.921 2.834 0.553 - 1TET H19 44 3.826 3.026 0.671 - 2TET C23 45 3.753 3.172 -0.205 - 2TET O3 46 3.730 3.055 -0.230 - 2TET C24 47 3.714 3.276 -0.300 - 2TET C25 48 3.590 3.255 -0.363 - 2TET C26 49 3.555 3.353 -0.458 - 2TET C27 50 3.635 3.459 -0.489 - 2TET C28 51 3.591 3.553 -0.598 - 2TET C29 52 3.681 3.618 -0.695 - 2TET C30 53 3.628 3.717 -0.781 - 2TET C31 54 3.500 3.757 -0.764 - 2TET O4 55 3.436 3.860 -0.833 - 2TET C32 56 3.512 3.937 -0.927 - 2TET C33 57 3.419 3.695 -0.665 - 2TET C34 58 3.462 3.590 -0.594 - 2TET C35 59 3.823 3.593 -0.709 - 2TET C36 60 3.871 3.462 -0.728 - 2TET C37 61 4.005 3.434 -0.741 - 2TET C38 62 4.097 3.533 -0.747 - 2TET C39 63 4.053 3.665 -0.728 - 2TET C40 64 3.917 3.698 -0.709 - 2TET C41 65 4.162 3.776 -0.734 - 2TET N2 66 4.165 3.841 -0.604 - 2TET C42 67 4.134 3.889 -0.834 - 2TET C43 68 3.762 3.473 -0.428 - 2TET C44 69 3.799 3.383 -0.327 - 2TET H20 70 3.522 3.173 -0.341 - 2TET H21 71 3.459 3.345 -0.511 - 2TET H22 72 3.681 3.757 -0.867 - 2TET H23 73 3.446 4.012 -0.970 - 2TET H24 74 3.547 3.875 -1.010 - 2TET H25 75 3.593 3.990 -0.877 - 2TET H26 76 3.316 3.723 -0.646 - 2TET H27 77 3.392 3.544 -0.526 - 2TET H28 78 3.804 3.376 -0.726 - 2TET H29 79 4.043 3.333 -0.757 - 2TET H30 80 4.202 3.510 -0.764 - 2TET H31 81 3.890 3.803 -0.700 - 2TET H32 82 4.256 3.728 -0.763 - 2TET H33 83 4.078 3.853 -0.553 - 2TET H34 84 4.061 3.961 -0.796 - 2TET H35 85 4.091 3.841 -0.923 - 2TET H36 86 4.229 3.942 -0.847 - 2TET H37 87 3.833 3.549 -0.458 - 2TET H38 88 3.894 3.394 -0.275 - 3TET C45 89 4.270 3.917 -0.558 - 3TET O5 90 4.368 3.933 -0.632 - 3TET C46 91 4.275 3.969 -0.415 - 3TET C47 92 4.399 4.007 -0.364 - 3TET C48 93 4.418 4.034 -0.233 - 3TET C49 94 4.314 4.019 -0.140 - 3TET C50 95 4.328 4.050 -0.002 - 3TET C51 96 4.308 3.955 0.101 - 3TET C52 97 4.323 3.996 0.233 - 3TET C53 98 4.356 4.131 0.261 - 3TET O6 99 4.383 4.167 0.392 - 3TET C54 100 4.302 4.115 0.500 - 3TET C55 101 4.388 4.221 0.162 - 3TET C56 102 4.364 4.186 0.029 - 3TET C57 103 4.280 3.813 0.074 - 3TET C58 104 4.352 3.739 -0.027 - 3TET C59 105 4.332 3.598 -0.035 - 3TET C60 106 4.234 3.535 0.035 - 3TET C61 107 4.160 3.606 0.131 - 3TET C62 108 4.183 3.742 0.148 - 3TET C63 109 4.046 3.537 0.202 - 3TET N3 110 3.921 3.597 0.163 - 3TET C64 111 4.060 3.543 0.356 - 3TET C65 112 4.181 3.996 -0.189 - 3TET C66 113 4.168 3.970 -0.328 - 3TET H39 114 4.481 4.004 -0.435 - 3TET H40 115 4.514 4.057 -0.192 - 3TET H41 116 4.311 3.926 0.314 - 3TET H42 117 4.343 4.022 0.542 - 3TET H43 118 4.200 4.089 0.471 - 3TET H44 119 4.297 4.195 0.575 - 3TET H45 120 4.432 4.318 0.184 - 3TET H46 121 4.374 4.262 -0.046 - 3TET H47 122 4.431 3.775 -0.090 - 3TET H48 123 4.392 3.542 -0.105 - 3TET H49 124 4.229 3.428 0.022 - 3TET H50 125 4.126 3.799 0.220 - 3TET H51 126 4.053 3.430 0.177 - 3TET H52 127 3.895 3.686 0.204 - 3TET H53 128 4.021 3.636 0.399 - 3TET H54 129 4.164 3.527 0.382 - 3TET H55 130 4.003 3.458 0.392 - 3TET H56 131 4.099 3.990 -0.119 - 3TET H57 132 4.073 3.949 -0.375 - 4TET C67 133 3.871 3.564 0.040 - 4TET O7 134 3.898 3.459 -0.018 - 4TET C68 135 3.777 3.657 -0.029 - 4TET C69 136 3.669 3.611 -0.105 - 4TET C70 137 3.598 3.704 -0.185 - 4TET C71 138 3.628 3.841 -0.178 - 4TET C72 139 3.537 3.936 -0.252 - 4TET C73 140 3.477 4.052 -0.191 - 4TET C74 141 3.395 4.132 -0.268 - 4TET C75 142 3.379 4.113 -0.406 - 4TET O8 143 3.303 4.209 -0.472 - 4TET C76 144 3.308 4.194 -0.617 - 4TET C77 145 3.432 4.001 -0.460 - 4TET C78 146 3.512 3.916 -0.389 - 4TET C79 147 3.490 4.077 -0.049 - 4TET C80 148 3.501 4.209 -0.009 - 4TET C81 149 3.513 4.246 0.125 - 4TET C82 150 3.504 4.148 0.224 - 4TET C83 151 3.491 4.012 0.190 - 4TET C84 152 3.479 3.980 0.052 - 4TET C85 153 3.503 3.898 0.289 - 4TET N4 154 3.635 3.847 0.274 - 4TET C86 155 3.399 3.782 0.271 - 4TET C87 156 3.739 3.882 -0.103 - 4TET C88 157 3.811 3.795 -0.020 - 4TET H58 158 3.644 3.505 -0.106 - 4TET H59 159 3.511 3.670 -0.241 - 4TET H60 160 3.353 4.220 -0.220 - 4TET H61 161 3.260 4.097 -0.634 - 4TET H62 162 3.411 4.199 -0.654 - 4TET H63 163 3.248 4.273 -0.664 - 4TET H64 164 3.421 3.964 -0.561 - 4TET H65 165 3.554 3.832 -0.444 - 4TET H66 166 3.517 4.291 -0.078 - 4TET H67 167 3.528 4.351 0.147 - 4TET H68 168 3.509 4.169 0.331 - 4TET H69 169 3.472 3.875 0.025 - 4TET H70 170 3.488 3.938 0.391 - 4TET H71 171 3.661 3.826 0.176 - 4TET H72 172 3.298 3.819 0.256 - 4TET H73 173 3.404 3.726 0.364 - 4TET H74 174 3.426 3.713 0.190 - 4TET H75 175 3.767 3.986 -0.107 - 4TET H76 176 3.895 3.820 0.044 - 5CAP C89 177 3.768 3.367 0.855 - 5CAP O9 178 3.825 3.259 0.779 - 5CAP H77 179 3.841 3.433 0.902 - 5CAP H78 180 3.699 3.332 0.934 - 5CAP H79 181 3.714 3.423 0.779 - 6CAP C90 182 3.938 4.035 0.540 - 6CAP C91 183 3.813 3.957 0.574 - 6CAP C92 184 3.738 4.036 0.681 - 6CAP C93 185 3.851 3.822 0.638 - 6CAP O10 186 3.720 3.940 0.466 - 6CAP C94 187 3.744 3.876 0.352 - 6CAP O11 188 3.852 3.839 0.304 - 6CAP H80 189 4.000 3.985 0.465 - 6CAP H81 190 4.001 4.061 0.625 - 6CAP H82 191 3.904 4.128 0.494 - 6CAP H83 192 3.711 4.133 0.637 - 6CAP H84 193 3.801 4.055 0.768 - 6CAP H85 194 3.646 3.984 0.707 - 6CAP H86 195 3.763 3.772 0.679 - 6CAP H87 196 3.891 3.749 0.566 - 6CAP H88 197 3.920 3.838 0.721 - 4.35482 4.35482 4.35482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116000.0 - 197 - 1TET C1 1 4.558 3.369 0.338 - 1TET O1 2 4.680 3.364 0.328 - 1TET C2 3 4.485 3.241 0.331 - 1TET C3 4 4.547 3.115 0.316 - 1TET C4 5 4.475 2.994 0.332 - 1TET C5 6 4.342 2.992 0.349 - 1TET C6 7 4.271 2.863 0.342 - 1TET C7 8 4.158 2.838 0.259 - 1TET C8 9 4.088 2.715 0.264 - 1TET C9 10 4.126 2.618 0.360 - 1TET O2 11 4.075 2.491 0.373 - 1TET C10 12 3.945 2.468 0.343 - 1TET C11 13 4.235 2.644 0.444 - 1TET C12 14 4.309 2.762 0.429 - 1TET C13 15 4.108 2.936 0.161 - 1TET C14 16 4.195 3.009 0.080 - 1TET C15 17 4.153 3.087 -0.027 - 1TET C16 18 4.019 3.113 -0.044 - 1TET C17 19 3.923 3.053 0.037 - 1TET C18 20 3.968 2.963 0.141 - 1TET C19 21 3.771 3.059 0.014 - 1TET N1 22 3.738 3.160 -0.083 - 1TET C20 23 3.693 3.098 0.141 - 1TET C21 24 4.275 3.111 0.361 - 1TET C22 25 4.348 3.232 0.360 - 1TET H1 26 4.655 3.111 0.301 - 1TET H2 27 4.534 2.903 0.331 - 1TET H3 28 4.021 2.679 0.187 - 1TET H4 29 3.881 2.541 0.395 - 1TET H5 30 3.924 2.363 0.366 - 1TET H6 31 3.930 2.488 0.236 - 1TET H7 32 4.277 2.580 0.519 - 1TET H8 33 4.391 2.776 0.498 - 1TET H9 34 4.302 3.004 0.093 - 1TET H10 35 4.231 3.137 -0.083 - 1TET H11 36 3.983 3.182 -0.120 - 1TET H12 37 3.898 2.912 0.206 - 1TET H13 38 3.733 2.960 -0.013 - 1TET H14 39 3.723 3.255 -0.048 - 1TET H15 40 3.586 3.104 0.117 - 1TET H16 41 3.728 3.189 0.190 - 1TET H17 42 3.707 3.019 0.217 - 1TET H18 43 4.167 3.107 0.373 - 1TET H19 44 4.292 3.323 0.379 - 2TET C23 45 3.708 3.125 -0.211 - 2TET O3 46 3.695 3.011 -0.244 - 2TET C24 47 3.663 3.234 -0.305 - 2TET C25 48 3.704 3.366 -0.285 - 2TET C26 49 3.677 3.463 -0.383 - 2TET C27 50 3.599 3.427 -0.499 - 2TET C28 51 3.575 3.529 -0.600 - 2TET C29 52 3.681 3.607 -0.660 - 2TET C30 53 3.651 3.722 -0.739 - 2TET C31 54 3.521 3.754 -0.760 - 2TET O4 55 3.483 3.860 -0.833 - 2TET C32 56 3.577 3.953 -0.894 - 2TET C33 57 3.419 3.681 -0.698 - 2TET C34 58 3.444 3.576 -0.618 - 2TET C35 59 3.822 3.566 -0.661 - 2TET C36 60 3.861 3.434 -0.670 - 2TET C37 61 3.997 3.398 -0.673 - 2TET C38 62 4.096 3.493 -0.655 - 2TET C39 63 4.067 3.631 -0.639 - 2TET C40 64 3.928 3.666 -0.646 - 2TET C41 65 4.179 3.725 -0.617 - 2TET N2 66 4.180 3.756 -0.473 - 2TET C42 67 4.166 3.854 -0.692 - 2TET C43 68 3.545 3.297 -0.505 - 2TET C44 69 3.590 3.198 -0.420 - 2TET H20 70 3.757 3.388 -0.193 - 2TET H21 71 3.703 3.568 -0.384 - 2TET H22 72 3.734 3.771 -0.789 - 2TET H23 73 3.635 3.993 -0.810 - 2TET H24 74 3.520 4.034 -0.943 - 2TET H25 75 3.631 3.906 -0.976 - 2TET H26 76 3.316 3.715 -0.700 - 2TET H27 77 3.360 3.538 -0.559 - 2TET H28 78 3.785 3.357 -0.681 - 2TET H29 79 4.026 3.294 -0.684 - 2TET H30 80 4.202 3.468 -0.649 - 2TET H31 81 3.894 3.768 -0.638 - 2TET H32 82 4.275 3.682 -0.647 - 2TET H33 83 4.089 3.742 -0.427 - 2TET H34 84 4.105 3.921 -0.631 - 2TET H35 85 4.110 3.845 -0.785 - 2TET H36 86 4.269 3.889 -0.710 - 2TET H37 87 3.487 3.274 -0.594 - 2TET H38 88 3.560 3.095 -0.435 - 3TET C45 89 4.286 3.784 -0.393 - 3TET O5 90 4.393 3.816 -0.452 - 3TET C46 91 4.279 3.803 -0.243 - 3TET C47 92 4.397 3.823 -0.174 - 3TET C48 93 4.404 3.832 -0.033 - 3TET C49 94 4.284 3.825 0.047 - 3TET C50 95 4.281 3.852 0.194 - 3TET C51 96 4.214 3.773 0.286 - 3TET C52 97 4.210 3.818 0.419 - 3TET C53 98 4.258 3.940 0.458 - 3TET O6 99 4.233 3.967 0.591 - 3TET C54 100 4.224 4.103 0.636 - 3TET C55 101 4.328 4.017 0.361 - 3TET C56 102 4.341 3.971 0.232 - 3TET C57 103 4.146 3.645 0.259 - 3TET C58 104 4.207 3.541 0.187 - 3TET C59 105 4.135 3.432 0.150 - 3TET C60 106 4.003 3.420 0.175 - 3TET C61 107 3.941 3.512 0.258 - 3TET C62 108 4.013 3.626 0.298 - 3TET C63 109 3.795 3.492 0.296 - 3TET N3 110 3.718 3.580 0.211 - 3TET C64 111 3.767 3.524 0.449 - 3TET C65 112 4.159 3.814 -0.025 - 3TET C66 113 4.162 3.797 -0.166 - 3TET H39 114 4.491 3.826 -0.228 - 3TET H40 115 4.495 3.857 0.022 - 3TET H41 116 4.172 3.754 0.497 - 3TET H42 117 4.323 4.150 0.635 - 3TET H43 118 4.179 4.113 0.735 - 3TET H44 119 4.159 4.161 0.569 - 3TET H45 120 4.376 4.112 0.383 - 3TET H46 121 4.392 4.032 0.159 - 3TET H47 122 4.313 3.549 0.167 - 3TET H48 123 4.181 3.352 0.092 - 3TET H49 124 3.947 3.332 0.147 - 3TET H50 125 3.967 3.703 0.359 - 3TET H51 126 3.771 3.386 0.284 - 3TET H52 127 3.716 3.679 0.237 - 3TET H53 128 3.798 3.625 0.475 - 3TET H54 129 3.807 3.448 0.518 - 3TET H55 130 3.659 3.527 0.462 - 3TET H56 131 4.067 3.815 0.032 - 3TET H57 132 4.064 3.792 -0.212 - 4TET C67 133 3.661 3.542 0.089 - 4TET O7 134 3.643 3.427 0.053 - 4TET C68 135 3.631 3.642 -0.014 - 4TET C69 136 3.534 3.624 -0.113 - 4TET C70 137 3.501 3.718 -0.211 - 4TET C71 138 3.560 3.846 -0.200 - 4TET C72 139 3.512 3.948 -0.291 - 4TET C73 140 3.495 4.084 -0.253 - 4TET C74 141 3.463 4.180 -0.351 - 4TET C75 142 3.453 4.142 -0.488 - 4TET O8 143 3.427 4.235 -0.589 - 4TET C76 144 3.450 4.374 -0.570 - 4TET C77 145 3.455 4.008 -0.523 - 4TET C78 146 3.499 3.912 -0.425 - 4TET C79 147 3.507 4.139 -0.120 - 4TET C80 148 3.587 4.259 -0.097 - 4TET C81 149 3.589 4.315 0.029 - 4TET C82 150 3.539 4.248 0.131 - 4TET C83 151 3.463 4.129 0.117 - 4TET C84 152 3.448 4.074 -0.011 - 4TET C85 153 3.424 4.051 0.242 - 4TET N4 154 3.513 3.938 0.249 - 4TET C86 155 3.279 4.011 0.250 - 4TET C87 156 3.669 3.862 -0.109 - 4TET C88 157 3.689 3.767 -0.015 - 4TET H58 158 3.476 3.532 -0.115 - 4TET H59 159 3.421 3.703 -0.283 - 4TET H60 160 3.449 4.283 -0.320 - 4TET H61 161 3.552 4.395 -0.534 - 4TET H62 162 3.373 4.412 -0.503 - 4TET H63 163 3.422 4.430 -0.659 - 4TET H64 164 3.431 3.975 -0.624 - 4TET H65 165 3.506 3.808 -0.457 - 4TET H66 166 3.649 4.296 -0.178 - 4TET H67 167 3.641 4.410 0.044 - 4TET H68 168 3.550 4.288 0.232 - 4TET H69 169 3.395 3.981 -0.022 - 4TET H70 170 3.443 4.115 0.328 - 4TET H71 171 3.499 3.858 0.188 - 4TET H72 172 3.247 3.994 0.353 - 4TET H73 173 3.265 3.927 0.180 - 4TET H74 174 3.227 4.095 0.203 - 4TET H75 175 3.723 3.956 -0.096 - 4TET H76 176 3.762 3.789 0.062 - 5CAP C89 177 4.567 3.596 0.370 - 5CAP O9 178 4.493 3.476 0.369 - 5CAP H77 179 4.496 3.668 0.411 - 5CAP H78 180 4.598 3.628 0.271 - 5CAP H79 181 4.647 3.594 0.445 - 6CAP C90 182 3.849 4.014 0.508 - 6CAP C91 183 3.822 4.087 0.375 - 6CAP C92 184 3.921 4.035 0.265 - 6CAP C93 185 3.838 4.236 0.401 - 6CAP O10 186 3.681 4.073 0.337 - 6CAP C94 187 3.639 3.953 0.289 - 6CAP O11 188 3.703 3.845 0.281 - 6CAP H80 189 3.771 4.039 0.581 - 6CAP H81 190 3.945 4.043 0.552 - 6CAP H82 191 3.862 3.908 0.484 - 6CAP H83 192 3.935 3.927 0.262 - 6CAP H84 193 4.018 4.078 0.290 - 6CAP H85 194 3.886 4.069 0.167 - 6CAP H86 195 3.804 4.290 0.312 - 6CAP H87 196 3.773 4.273 0.481 - 6CAP H88 197 3.944 4.261 0.419 - 4.34163 4.34163 4.34163 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118000.0 - 197 - 1TET C1 1 4.382 3.016 0.610 - 1TET O1 2 4.342 3.129 0.634 - 1TET C2 3 4.306 2.930 0.516 - 1TET C3 4 4.171 2.954 0.489 - 1TET C4 5 4.091 2.872 0.410 - 1TET C5 6 4.151 2.756 0.354 - 1TET C6 7 4.061 2.670 0.273 - 1TET C7 8 3.984 2.714 0.166 - 1TET C8 9 3.902 2.622 0.094 - 1TET C9 10 3.903 2.486 0.127 - 1TET O2 11 3.822 2.400 0.050 - 1TET C10 12 3.843 2.256 0.055 - 1TET C11 13 3.973 2.448 0.243 - 1TET C12 14 4.054 2.536 0.313 - 1TET C13 15 3.979 2.851 0.111 - 1TET C14 16 4.102 2.913 0.063 - 1TET C15 17 4.107 3.042 0.021 - 1TET C16 18 3.995 3.123 0.027 - 1TET C17 19 3.874 3.071 0.073 - 1TET C18 20 3.865 2.935 0.114 - 1TET C19 21 3.747 3.162 0.090 - 1TET N1 22 3.732 3.260 -0.019 - 1TET C20 23 3.760 3.234 0.223 - 1TET C21 24 4.282 2.724 0.383 - 1TET C22 25 4.361 2.810 0.462 - 1TET H1 26 4.120 3.037 0.537 - 1TET H2 27 3.992 2.910 0.385 - 1TET H3 28 3.841 2.647 0.009 - 1TET H4 29 3.828 2.212 0.154 - 1TET H5 30 3.945 2.235 0.023 - 1TET H6 31 3.769 2.213 -0.012 - 1TET H7 32 3.981 2.346 0.276 - 1TET H8 33 4.109 2.499 0.400 - 1TET H9 34 4.193 2.855 0.063 - 1TET H10 35 4.200 3.081 -0.019 - 1TET H11 36 4.002 3.229 0.004 - 1TET H12 37 3.777 2.890 0.159 - 1TET H13 38 3.656 3.101 0.089 - 1TET H14 39 3.789 3.346 -0.018 - 1TET H15 40 3.843 3.303 0.215 - 1TET H16 41 3.776 3.167 0.308 - 1TET H17 42 3.665 3.288 0.233 - 1TET H18 43 4.317 2.630 0.341 - 1TET H19 44 4.468 2.792 0.477 - 2TET C23 45 3.679 3.221 -0.139 - 2TET O3 46 3.638 3.106 -0.153 - 2TET C24 47 3.691 3.316 -0.253 - 2TET C25 48 3.773 3.427 -0.251 - 2TET C26 49 3.774 3.514 -0.359 - 2TET C27 50 3.695 3.488 -0.469 - 2TET C28 51 3.699 3.573 -0.590 - 2TET C29 52 3.812 3.598 -0.666 - 2TET C30 53 3.807 3.683 -0.779 - 2TET C31 54 3.680 3.733 -0.823 - 2TET O4 55 3.658 3.809 -0.933 - 2TET C32 56 3.767 3.838 -1.019 - 2TET C33 57 3.571 3.707 -0.745 - 2TET C34 58 3.579 3.629 -0.631 - 2TET C35 59 3.947 3.545 -0.638 - 2TET C36 60 3.975 3.409 -0.626 - 2TET C37 61 4.108 3.363 -0.596 - 2TET C38 62 4.215 3.459 -0.589 - 2TET C39 63 4.186 3.597 -0.607 - 2TET C40 64 4.052 3.639 -0.633 - 2TET C41 65 4.292 3.706 -0.599 - 2TET N2 66 4.272 3.813 -0.502 - 2TET C42 67 4.303 3.764 -0.745 - 2TET C43 68 3.607 3.378 -0.470 - 2TET C44 69 3.613 3.289 -0.364 - 2TET H20 70 3.830 3.452 -0.163 - 2TET H21 71 3.826 3.610 -0.360 - 2TET H22 72 3.897 3.695 -0.839 - 2TET H23 73 3.854 3.879 -0.967 - 2TET H24 74 3.733 3.906 -1.098 - 2TET H25 75 3.799 3.742 -1.060 - 2TET H26 76 3.476 3.748 -0.777 - 2TET H27 77 3.492 3.619 -0.566 - 2TET H28 78 3.888 3.346 -0.637 - 2TET H29 79 4.124 3.257 -0.586 - 2TET H30 80 4.311 3.421 -0.556 - 2TET H31 81 4.033 3.743 -0.658 - 2TET H32 82 4.391 3.663 -0.587 - 2TET H33 83 4.198 3.809 -0.432 - 2TET H34 84 4.292 3.692 -0.826 - 2TET H35 85 4.395 3.824 -0.752 - 2TET H36 86 4.225 3.838 -0.760 - 2TET H37 87 3.550 3.353 -0.559 - 2TET H38 88 3.551 3.200 -0.365 - 3TET C45 89 4.369 3.910 -0.476 - 3TET O5 90 4.464 3.935 -0.553 - 3TET C46 91 4.360 3.974 -0.339 - 3TET C47 92 4.243 3.995 -0.273 - 3TET C48 93 4.233 4.039 -0.141 - 3TET C49 94 4.352 4.087 -0.083 - 3TET C50 95 4.346 4.151 0.047 - 3TET C51 96 4.303 4.075 0.161 - 3TET C52 97 4.291 4.143 0.283 - 3TET C53 98 4.312 4.287 0.296 - 3TET O6 99 4.303 4.362 0.409 - 3TET C54 100 4.236 4.288 0.514 - 3TET C55 101 4.351 4.357 0.181 - 3TET C56 102 4.372 4.286 0.059 - 3TET C57 103 4.277 3.931 0.168 - 3TET C58 104 4.371 3.840 0.116 - 3TET C59 105 4.352 3.703 0.110 - 3TET C60 106 4.237 3.653 0.174 - 3TET C61 107 4.134 3.736 0.221 - 3TET C62 108 4.155 3.878 0.215 - 3TET C63 109 4.003 3.675 0.271 - 3TET N3 110 3.896 3.717 0.188 - 3TET C64 111 3.975 3.715 0.418 - 3TET C65 112 4.470 4.087 -0.151 - 3TET C66 113 4.474 4.031 -0.280 - 3TET H39 114 4.149 3.962 -0.318 - 3TET H40 115 4.146 4.064 -0.082 - 3TET H41 116 4.266 4.077 0.366 - 3TET H42 117 4.210 4.349 0.601 - 3TET H43 118 4.309 4.213 0.548 - 3TET H44 119 4.144 4.246 0.470 - 3TET H45 120 4.372 4.463 0.190 - 3TET H46 121 4.404 4.346 -0.026 - 3TET H47 122 4.463 3.880 0.076 - 3TET H48 123 4.414 3.624 0.067 - 3TET H49 124 4.223 3.546 0.174 - 3TET H50 125 4.077 3.951 0.235 - 3TET H51 126 4.014 3.567 0.273 - 3TET H52 127 3.850 3.807 0.198 - 3TET H53 128 4.041 3.660 0.486 - 3TET H54 129 3.871 3.688 0.438 - 3TET H55 130 3.990 3.822 0.434 - 3TET H56 131 4.559 4.131 -0.107 - 3TET H57 132 4.568 4.035 -0.336 - 4TET C67 133 3.836 3.640 0.090 - 4TET O7 134 3.864 3.525 0.071 - 4TET C68 135 3.721 3.695 0.017 - 4TET C69 136 3.607 3.617 -0.005 - 4TET C70 137 3.505 3.670 -0.083 - 4TET C71 138 3.518 3.790 -0.150 - 4TET C72 139 3.420 3.836 -0.253 - 4TET C73 140 3.375 3.974 -0.257 - 4TET C74 141 3.286 4.003 -0.362 - 4TET C75 142 3.237 3.904 -0.452 - 4TET O8 143 3.152 3.933 -0.552 - 4TET C76 144 3.086 4.062 -0.563 - 4TET C77 145 3.286 3.771 -0.439 - 4TET C78 146 3.376 3.736 -0.339 - 4TET C79 147 3.412 4.085 -0.162 - 4TET C80 148 3.421 4.223 -0.216 - 4TET C81 149 3.448 4.321 -0.126 - 4TET C82 150 3.466 4.298 0.009 - 4TET C83 151 3.453 4.169 0.065 - 4TET C84 152 3.423 4.066 -0.023 - 4TET C85 153 3.482 4.152 0.212 - 4TET N4 154 3.585 4.049 0.211 - 4TET C86 155 3.358 4.099 0.281 - 4TET C87 156 3.632 3.874 -0.117 - 4TET C88 157 3.727 3.824 -0.031 - 4TET H58 158 3.595 3.516 0.032 - 4TET H59 159 3.423 3.601 -0.101 - 4TET H60 160 3.248 4.105 -0.365 - 4TET H61 161 3.158 4.131 -0.610 - 4TET H62 162 3.045 4.104 -0.470 - 4TET H63 163 3.001 4.056 -0.632 - 4TET H64 164 3.255 3.704 -0.517 - 4TET H65 165 3.417 3.636 -0.338 - 4TET H66 166 3.402 4.247 -0.320 - 4TET H67 167 3.468 4.420 -0.166 - 4TET H68 168 3.481 4.390 0.066 - 4TET H69 169 3.416 3.963 0.013 - 4TET H70 170 3.522 4.243 0.257 - 4TET H71 171 3.574 3.966 0.152 - 4TET H72 172 3.344 3.993 0.261 - 4TET H73 173 3.273 4.162 0.255 - 4TET H74 174 3.372 4.103 0.390 - 4TET H75 175 3.652 3.976 -0.151 - 4TET H76 176 3.817 3.882 -0.006 - 5CAP C89 177 4.569 3.039 0.749 - 5CAP O9 178 4.489 2.953 0.665 - 5CAP H77 179 4.599 3.132 0.701 - 5CAP H78 180 4.659 2.984 0.778 - 5CAP H79 181 4.510 3.062 0.837 - 6CAP C90 182 3.690 4.200 0.650 - 6CAP C91 183 3.717 4.084 0.554 - 6CAP C92 184 3.689 3.954 0.633 - 6CAP C93 185 3.866 4.101 0.523 - 6CAP O10 186 3.632 4.090 0.435 - 6CAP C94 187 3.650 4.014 0.327 - 6CAP O11 188 3.721 3.921 0.320 - 6CAP H80 189 3.755 4.204 0.738 - 6CAP H81 190 3.589 4.197 0.691 - 6CAP H82 191 3.702 4.294 0.595 - 6CAP H83 192 3.740 3.961 0.730 - 6CAP H84 193 3.725 3.863 0.584 - 6CAP H85 194 3.583 3.955 0.661 - 6CAP H86 195 3.874 4.195 0.467 - 6CAP H87 196 3.925 4.111 0.614 - 6CAP H88 197 3.904 4.017 0.464 - 4.34608 4.34608 4.34608 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128000.0 - 197 - 1TET C1 1 3.763 3.029 0.669 - 1TET O1 2 3.675 2.958 0.712 - 1TET C2 3 3.864 2.965 0.583 - 1TET C3 4 3.854 2.831 0.545 - 1TET C4 5 3.950 2.763 0.462 - 1TET C5 6 4.060 2.835 0.419 - 1TET C6 7 4.162 2.767 0.327 - 1TET C7 8 4.224 2.824 0.211 - 1TET C8 9 4.322 2.745 0.148 - 1TET C9 10 4.369 2.627 0.197 - 1TET O2 11 4.475 2.567 0.137 - 1TET C10 12 4.582 2.526 0.223 - 1TET C11 13 4.309 2.570 0.304 - 1TET C12 14 4.203 2.639 0.365 - 1TET C13 15 4.184 2.954 0.147 - 1TET C14 16 4.288 3.030 0.086 - 1TET C15 17 4.251 3.147 0.014 - 1TET C16 18 4.117 3.184 0.004 - 1TET C17 19 4.015 3.114 0.072 - 1TET C18 20 4.050 2.995 0.137 - 1TET C19 21 3.869 3.160 0.070 - 1TET N1 22 3.836 3.253 -0.039 - 1TET C20 23 3.832 3.230 0.198 - 1TET C21 24 4.068 2.973 0.455 - 1TET C22 25 3.975 3.036 0.532 - 1TET H1 26 3.767 2.775 0.581 - 1TET H2 27 3.938 2.658 0.439 - 1TET H3 28 4.358 2.770 0.049 - 1TET H4 29 4.583 2.416 0.232 - 1TET H5 30 4.584 2.571 0.322 - 1TET H6 31 4.673 2.555 0.173 - 1TET H7 32 4.349 2.476 0.343 - 1TET H8 33 4.159 2.598 0.456 - 1TET H9 34 4.393 3.003 0.093 - 1TET H10 35 4.317 3.215 -0.040 - 1TET H11 36 4.097 3.277 -0.047 - 1TET H12 37 3.970 2.932 0.177 - 1TET H13 38 3.806 3.071 0.063 - 1TET H14 39 3.833 3.353 -0.020 - 1TET H15 40 3.722 3.236 0.201 - 1TET H16 41 3.890 3.322 0.196 - 1TET H17 42 3.860 3.179 0.290 - 1TET H18 43 4.148 3.029 0.408 - 1TET H19 44 3.992 3.142 0.546 - 2TET C23 45 3.784 3.202 -0.160 - 2TET O3 46 3.757 3.084 -0.178 - 2TET C24 47 3.752 3.297 -0.260 - 2TET C25 48 3.835 3.412 -0.277 - 2TET C26 49 3.810 3.503 -0.380 - 2TET C27 50 3.697 3.486 -0.468 - 2TET C28 51 3.652 3.585 -0.570 - 2TET C29 52 3.737 3.614 -0.681 - 2TET C30 53 3.684 3.690 -0.790 - 2TET C31 54 3.553 3.734 -0.786 - 2TET O4 55 3.514 3.806 -0.898 - 2TET C32 56 3.377 3.859 -0.903 - 2TET C33 57 3.467 3.701 -0.680 - 2TET C34 58 3.515 3.623 -0.575 - 2TET C35 59 3.877 3.563 -0.695 - 2TET C36 60 3.897 3.420 -0.699 - 2TET C37 61 4.025 3.368 -0.723 - 2TET C38 62 4.135 3.460 -0.733 - 2TET C39 63 4.120 3.606 -0.719 - 2TET C40 64 3.983 3.650 -0.706 - 2TET C41 65 4.239 3.700 -0.732 - 2TET N2 66 4.284 3.735 -0.602 - 2TET C42 67 4.216 3.823 -0.818 - 2TET C43 68 3.625 3.367 -0.461 - 2TET C44 69 3.648 3.277 -0.352 - 2TET H20 70 3.924 3.426 -0.218 - 2TET H21 71 3.857 3.601 -0.383 - 2TET H22 72 3.751 3.717 -0.871 - 2TET H23 73 3.366 3.956 -0.854 - 2TET H24 74 3.302 3.784 -0.876 - 2TET H25 75 3.359 3.895 -1.005 - 2TET H26 76 3.361 3.724 -0.675 - 2TET H27 77 3.439 3.603 -0.500 - 2TET H28 78 3.807 3.359 -0.688 - 2TET H29 79 4.053 3.264 -0.728 - 2TET H30 80 4.234 3.422 -0.760 - 2TET H31 81 3.965 3.756 -0.703 - 2TET H32 82 4.317 3.648 -0.789 - 2TET H33 83 4.215 3.774 -0.538 - 2TET H34 84 4.308 3.881 -0.826 - 2TET H35 85 4.146 3.892 -0.769 - 2TET H36 86 4.175 3.798 -0.917 - 2TET H37 87 3.531 3.346 -0.510 - 2TET H38 88 3.583 3.191 -0.334 - 3TET C45 89 4.408 3.721 -0.538 - 3TET O5 90 4.499 3.673 -0.601 - 3TET C46 91 4.426 3.776 -0.410 - 3TET C47 92 4.318 3.836 -0.333 - 3TET C48 93 4.344 3.878 -0.204 - 3TET C49 94 4.474 3.882 -0.150 - 3TET C50 95 4.490 3.927 -0.010 - 3TET C51 96 4.420 3.879 0.103 - 3TET C52 97 4.439 3.942 0.226 - 3TET C53 98 4.519 4.055 0.241 - 3TET O6 99 4.527 4.116 0.362 - 3TET C54 100 4.595 4.241 0.375 - 3TET C55 101 4.591 4.099 0.130 - 3TET C56 102 4.580 4.035 0.006 - 3TET C57 103 4.332 3.761 0.088 - 3TET C58 104 4.374 3.645 0.025 - 3TET C59 105 4.300 3.527 0.029 - 3TET C60 106 4.171 3.532 0.090 - 3TET C61 107 4.127 3.650 0.155 - 3TET C62 108 4.214 3.757 0.158 - 3TET C63 109 3.988 3.646 0.218 - 3TET N3 110 3.900 3.728 0.142 - 3TET C64 111 3.998 3.690 0.360 - 3TET C65 112 4.582 3.830 -0.223 - 3TET C66 113 4.554 3.780 -0.354 - 3TET H39 114 4.220 3.831 -0.379 - 3TET H40 115 4.273 3.924 -0.135 - 3TET H41 116 4.385 3.904 0.313 - 3TET H42 117 4.580 4.281 0.475 - 3TET H43 118 4.559 4.313 0.301 - 3TET H44 119 4.702 4.228 0.356 - 3TET H45 120 4.664 4.179 0.133 - 3TET H46 121 4.627 4.063 -0.089 - 3TET H47 122 4.469 3.630 -0.026 - 3TET H48 123 4.342 3.447 -0.031 - 3TET H49 124 4.101 3.450 0.078 - 3TET H50 125 4.186 3.851 0.206 - 3TET H51 126 3.951 3.543 0.221 - 3TET H52 127 3.871 3.819 0.178 - 3TET H53 128 3.899 3.704 0.403 - 3TET H54 129 4.045 3.788 0.360 - 3TET H55 130 4.057 3.629 0.428 - 3TET H56 131 4.681 3.825 -0.179 - 3TET H57 132 4.636 3.735 -0.410 - 4TET C67 133 3.823 3.673 0.041 - 4TET O7 134 3.838 3.554 0.009 - 4TET C68 135 3.724 3.761 -0.027 - 4TET C69 136 3.617 3.704 -0.098 - 4TET C70 137 3.533 3.784 -0.173 - 4TET C71 138 3.543 3.923 -0.178 - 4TET C72 139 3.452 4.008 -0.254 - 4TET C73 140 3.367 4.110 -0.194 - 4TET C74 141 3.277 4.175 -0.280 - 4TET C75 142 3.281 4.150 -0.419 - 4TET O8 143 3.201 4.224 -0.510 - 4TET C76 144 3.066 4.263 -0.465 - 4TET C77 145 3.360 4.060 -0.475 - 4TET C78 146 3.447 3.987 -0.395 - 4TET C79 147 3.380 4.156 -0.047 - 4TET C80 148 3.380 4.287 -0.012 - 4TET C81 149 3.385 4.328 0.115 - 4TET C82 150 3.384 4.237 0.214 - 4TET C83 151 3.383 4.100 0.184 - 4TET C84 152 3.374 4.062 0.052 - 4TET C85 153 3.389 3.990 0.290 - 4TET N4 154 3.511 3.919 0.272 - 4TET C86 155 3.272 3.890 0.280 - 4TET C87 156 3.640 3.984 -0.098 - 4TET C88 157 3.734 3.900 -0.029 - 4TET H58 158 3.612 3.595 -0.094 - 4TET H59 159 3.449 3.731 -0.219 - 4TET H60 160 3.205 4.250 -0.250 - 4TET H61 161 3.017 4.286 -0.561 - 4TET H62 162 3.069 4.351 -0.400 - 4TET H63 163 3.008 4.184 -0.417 - 4TET H64 164 3.345 4.034 -0.580 - 4TET H65 165 3.511 3.912 -0.439 - 4TET H66 166 3.383 4.362 -0.090 - 4TET H67 167 3.384 4.433 0.141 - 4TET H68 168 3.383 4.273 0.317 - 4TET H69 169 3.365 3.959 0.017 - 4TET H70 170 3.376 4.032 0.390 - 4TET H71 171 3.536 3.910 0.173 - 4TET H72 172 3.301 3.826 0.196 - 4TET H73 173 3.170 3.928 0.268 - 4TET H74 174 3.271 3.829 0.371 - 4TET H75 175 3.643 4.092 -0.104 - 4TET H76 176 3.820 3.948 0.016 - 5CAP C89 177 3.670 3.222 0.773 - 5CAP O9 178 3.777 3.161 0.696 - 5CAP H77 179 3.585 3.231 0.707 - 5CAP H78 180 3.699 3.325 0.799 - 5CAP H79 181 3.636 3.172 0.864 - 6CAP C90 182 3.645 4.151 0.653 - 6CAP C91 183 3.695 4.028 0.573 - 6CAP C92 184 3.680 3.897 0.650 - 6CAP C93 185 3.844 4.052 0.548 - 6CAP O10 186 3.611 4.036 0.455 - 6CAP C94 187 3.622 3.949 0.350 - 6CAP O11 188 3.724 3.894 0.307 - 6CAP H80 189 3.683 4.244 0.613 - 6CAP H81 190 3.682 4.145 0.755 - 6CAP H82 191 3.535 4.153 0.650 - 6CAP H83 192 3.717 3.817 0.586 - 6CAP H84 193 3.576 3.869 0.666 - 6CAP H85 194 3.734 3.893 0.745 - 6CAP H86 195 3.892 3.960 0.510 - 6CAP H87 196 3.862 4.130 0.475 - 6CAP H88 197 3.890 4.084 0.642 - 4.33548 4.33548 4.33548 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132000.0 - 197 - 1TET C1 1 4.429 2.844 -0.188 - 1TET O1 2 4.543 2.787 -0.179 - 1TET C2 3 4.371 2.900 -0.058 - 1TET C3 4 4.256 2.984 -0.058 - 1TET C4 5 4.215 3.057 0.057 - 1TET C5 6 4.268 3.033 0.181 - 1TET C6 7 4.224 3.096 0.298 - 1TET C7 8 4.091 3.085 0.344 - 1TET C8 9 4.063 3.141 0.473 - 1TET C9 10 4.162 3.192 0.551 - 1TET O2 11 4.114 3.243 0.670 - 1TET C10 12 4.214 3.289 0.765 - 1TET C11 13 4.298 3.205 0.507 - 1TET C12 14 4.329 3.154 0.383 - 1TET C13 15 3.983 3.027 0.261 - 1TET C14 16 3.994 2.896 0.221 - 1TET C15 17 3.888 2.841 0.146 - 1TET C16 18 3.782 2.919 0.114 - 1TET C17 19 3.762 3.050 0.164 - 1TET C18 20 3.874 3.100 0.236 - 1TET C19 21 3.627 3.121 0.144 - 1TET N1 22 3.623 3.202 0.020 - 1TET C20 23 3.596 3.210 0.262 - 1TET C21 24 4.377 2.943 0.187 - 1TET C22 25 4.424 2.882 0.073 - 1TET H1 26 4.200 3.004 -0.150 - 1TET H2 27 4.134 3.129 0.050 - 1TET H3 28 3.961 3.140 0.508 - 1TET H4 29 4.260 3.381 0.728 - 1TET H5 30 4.297 3.218 0.776 - 1TET H6 31 4.180 3.316 0.866 - 1TET H7 32 4.377 3.240 0.574 - 1TET H8 33 4.432 3.170 0.351 - 1TET H9 34 4.078 2.838 0.258 - 1TET H10 35 3.914 2.741 0.111 - 1TET H11 36 3.701 2.863 0.068 - 1TET H12 37 3.864 3.199 0.280 - 1TET H13 38 3.553 3.040 0.145 - 1TET H14 39 3.678 3.287 0.027 - 1TET H15 40 3.646 3.308 0.265 - 1TET H16 41 3.610 3.151 0.352 - 1TET H17 42 3.488 3.227 0.260 - 1TET H18 43 4.412 2.925 0.289 - 1TET H19 44 4.517 2.830 0.091 - 2TET C23 45 3.538 3.174 -0.085 - 2TET O3 46 3.468 3.078 -0.088 - 2TET C24 47 3.533 3.258 -0.210 - 2TET C25 48 3.586 3.391 -0.217 - 2TET C26 49 3.573 3.467 -0.339 - 2TET C27 50 3.507 3.416 -0.449 - 2TET C28 51 3.492 3.497 -0.572 - 2TET C29 52 3.611 3.549 -0.637 - 2TET C30 53 3.595 3.638 -0.750 - 2TET C31 54 3.464 3.659 -0.800 - 2TET O4 55 3.431 3.742 -0.901 - 2TET C32 56 3.528 3.794 -0.984 - 2TET C33 57 3.350 3.594 -0.745 - 2TET C34 58 3.359 3.519 -0.623 - 2TET C35 59 3.751 3.519 -0.596 - 2TET C36 60 3.787 3.382 -0.579 - 2TET C37 61 3.922 3.353 -0.554 - 2TET C38 62 4.013 3.457 -0.549 - 2TET C39 63 3.980 3.597 -0.570 - 2TET C40 64 3.844 3.622 -0.583 - 2TET C41 65 4.087 3.700 -0.558 - 2TET N2 66 4.126 3.727 -0.416 - 2TET C42 67 4.069 3.830 -0.639 - 2TET C43 68 3.454 3.282 -0.439 - 2TET C44 69 3.469 3.204 -0.324 - 2TET H20 70 3.642 3.425 -0.131 - 2TET H21 71 3.607 3.570 -0.351 - 2TET H22 72 3.680 3.686 -0.796 - 2TET H23 73 3.485 3.861 -1.058 - 2TET H24 74 3.597 3.720 -1.027 - 2TET H25 75 3.596 3.865 -0.934 - 2TET H26 76 3.255 3.603 -0.795 - 2TET H27 77 3.277 3.467 -0.573 - 2TET H28 78 3.715 3.300 -0.585 - 2TET H29 79 3.950 3.250 -0.534 - 2TET H30 80 4.115 3.425 -0.529 - 2TET H31 81 3.816 3.726 -0.596 - 2TET H32 82 4.180 3.657 -0.597 - 2TET H33 83 4.055 3.714 -0.345 - 2TET H34 84 4.159 3.893 -0.639 - 2TET H35 85 3.983 3.887 -0.600 - 2TET H36 86 4.049 3.804 -0.743 - 2TET H37 87 3.417 3.246 -0.534 - 2TET H38 88 3.424 3.104 -0.322 - 3TET C45 89 4.250 3.774 -0.369 - 3TET O5 90 4.338 3.790 -0.453 - 3TET C46 91 4.275 3.791 -0.229 - 3TET C47 92 4.167 3.804 -0.136 - 3TET C48 93 4.198 3.826 -0.007 - 3TET C49 94 4.330 3.843 0.037 - 3TET C50 95 4.350 3.886 0.176 - 3TET C51 96 4.306 3.811 0.286 - 3TET C52 97 4.317 3.865 0.417 - 3TET C53 98 4.382 3.990 0.440 - 3TET O6 99 4.415 4.035 0.570 - 3TET C54 100 4.321 4.012 0.679 - 3TET C55 101 4.431 4.058 0.332 - 3TET C56 102 4.409 4.010 0.197 - 3TET C57 103 4.247 3.674 0.281 - 3TET C58 104 4.307 3.570 0.221 - 3TET C59 105 4.239 3.448 0.207 - 3TET C60 106 4.102 3.432 0.242 - 3TET C61 107 4.044 3.542 0.312 - 3TET C62 108 4.114 3.660 0.324 - 3TET C63 109 3.897 3.535 0.352 - 3TET N3 110 3.827 3.626 0.262 - 3TET C64 111 3.886 3.570 0.495 - 3TET C65 112 4.432 3.820 -0.055 - 3TET C66 113 4.410 3.794 -0.183 - 3TET H39 114 4.063 3.811 -0.163 - 3TET H40 115 4.124 3.843 0.071 - 3TET H41 116 4.278 3.813 0.504 - 3TET H42 117 4.357 3.918 0.722 - 3TET H43 118 4.223 3.988 0.639 - 3TET H44 119 4.328 4.092 0.754 - 3TET H45 120 4.474 4.156 0.350 - 3TET H46 121 4.430 4.069 0.109 - 3TET H47 122 4.413 3.587 0.200 - 3TET H48 123 4.287 3.360 0.164 - 3TET H49 124 4.040 3.343 0.234 - 3TET H50 125 4.061 3.740 0.373 - 3TET H51 126 3.854 3.436 0.334 - 3TET H52 127 3.812 3.722 0.291 - 3TET H53 128 3.787 3.542 0.531 - 3TET H54 129 3.889 3.675 0.523 - 3TET H55 130 3.964 3.514 0.549 - 3TET H56 131 4.531 3.824 -0.012 - 3TET H57 132 4.496 3.763 -0.242 - 4TET C67 133 3.753 3.582 0.156 - 4TET O7 134 3.752 3.463 0.120 - 4TET C68 135 3.691 3.676 0.069 - 4TET C69 136 3.563 3.640 0.022 - 4TET C70 137 3.502 3.713 -0.080 - 4TET C71 138 3.574 3.823 -0.139 - 4TET C72 139 3.522 3.903 -0.252 - 4TET C73 140 3.521 4.055 -0.253 - 4TET C74 141 3.453 4.114 -0.360 - 4TET C75 142 3.405 4.037 -0.461 - 4TET O8 143 3.346 4.114 -0.564 - 4TET C76 144 3.313 4.047 -0.690 - 4TET C77 145 3.414 3.900 -0.465 - 4TET C78 146 3.477 3.833 -0.367 - 4TET C79 147 3.561 4.140 -0.144 - 4TET C80 148 3.649 4.245 -0.166 - 4TET C81 149 3.705 4.322 -0.059 - 4TET C82 150 3.671 4.291 0.069 - 4TET C83 151 3.585 4.184 0.093 - 4TET C84 152 3.524 4.110 -0.013 - 4TET C85 153 3.556 4.137 0.238 - 4TET N4 154 3.626 4.014 0.254 - 4TET C86 155 3.407 4.108 0.272 - 4TET C87 156 3.697 3.855 -0.087 - 4TET C88 157 3.752 3.785 0.016 - 4TET H58 158 3.511 3.558 0.069 - 4TET H59 159 3.406 3.690 -0.124 - 4TET H60 160 3.450 4.222 -0.366 - 4TET H61 161 3.237 3.970 -0.681 - 4TET H62 162 3.403 4.008 -0.740 - 4TET H63 163 3.271 4.126 -0.753 - 4TET H64 164 3.368 3.844 -0.546 - 4TET H65 165 3.472 3.724 -0.366 - 4TET H66 166 3.683 4.260 -0.268 - 4TET H67 167 3.772 4.405 -0.079 - 4TET H68 168 3.713 4.341 0.156 - 4TET H69 169 3.468 4.019 0.002 - 4TET H70 170 3.588 4.216 0.306 - 4TET H71 171 3.608 3.949 0.178 - 4TET H72 172 3.362 4.029 0.211 - 4TET H73 173 3.350 4.199 0.255 - 4TET H74 174 3.387 4.086 0.377 - 4TET H75 175 3.756 3.929 -0.139 - 4TET H76 176 3.856 3.812 0.033 - 5CAP C89 177 4.434 2.830 -0.426 - 5CAP O9 178 4.356 2.864 -0.303 - 5CAP H77 179 4.372 2.835 -0.517 - 5CAP H78 180 4.467 2.726 -0.416 - 5CAP H79 181 4.524 2.893 -0.429 - 6CAP C90 182 4.026 4.066 0.463 - 6CAP C91 183 3.946 4.158 0.372 - 6CAP C92 184 4.012 4.165 0.226 - 6CAP C93 185 3.955 4.299 0.430 - 6CAP O10 186 3.806 4.130 0.365 - 6CAP C94 187 3.757 4.021 0.299 - 6CAP O11 188 3.820 3.917 0.282 - 6CAP H80 189 4.124 4.105 0.492 - 6CAP H81 190 4.048 3.977 0.403 - 6CAP H82 191 3.962 4.031 0.544 - 6CAP H83 192 3.952 4.219 0.152 - 6CAP H84 193 4.030 4.063 0.188 - 6CAP H85 194 4.104 4.222 0.214 - 6CAP H86 195 3.904 4.301 0.527 - 6CAP H87 196 4.057 4.326 0.457 - 6CAP H88 197 3.911 4.382 0.372 - 4.34618 4.34618 4.34618 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138000.0 - 197 - 1TET C1 1 4.242 2.973 0.722 - 1TET O1 2 4.156 2.937 0.805 - 1TET C2 3 4.239 2.915 0.591 - 1TET C3 4 4.124 2.845 0.540 - 1TET C4 5 4.112 2.815 0.405 - 1TET C5 6 4.218 2.836 0.320 - 1TET C6 7 4.200 2.806 0.179 - 1TET C7 8 4.121 2.887 0.092 - 1TET C8 9 4.113 2.846 -0.046 - 1TET C9 10 4.192 2.748 -0.093 - 1TET O2 11 4.185 2.720 -0.227 - 1TET C10 12 4.278 2.631 -0.296 - 1TET C11 13 4.279 2.674 -0.010 - 1TET C12 14 4.283 2.707 0.125 - 1TET C13 15 4.036 3.004 0.132 - 1TET C14 16 4.078 3.097 0.236 - 1TET C15 17 3.992 3.189 0.292 - 1TET C16 18 3.857 3.187 0.263 - 1TET C17 19 3.811 3.099 0.162 - 1TET C18 20 3.902 3.015 0.094 - 1TET C19 21 3.667 3.102 0.124 - 1TET N1 22 3.639 3.190 0.023 - 1TET C20 23 3.561 3.121 0.228 - 1TET C21 24 4.343 2.882 0.374 - 1TET C22 25 4.349 2.935 0.506 - 1TET H1 26 4.040 2.821 0.604 - 1TET H2 27 4.020 2.776 0.361 - 1TET H3 28 4.055 2.901 -0.120 - 1TET H4 29 4.263 2.532 -0.254 - 1TET H5 30 4.382 2.657 -0.276 - 1TET H6 31 4.257 2.631 -0.404 - 1TET H7 32 4.347 2.596 -0.044 - 1TET H8 33 4.348 2.646 0.186 - 1TET H9 34 4.182 3.091 0.271 - 1TET H10 35 4.030 3.270 0.353 - 1TET H11 36 3.796 3.265 0.306 - 1TET H12 37 3.858 2.950 0.019 - 1TET H13 38 3.648 2.999 0.094 - 1TET H14 39 3.684 3.282 0.023 - 1TET H15 40 3.556 3.227 0.258 - 1TET H16 41 3.591 3.067 0.318 - 1TET H17 42 3.462 3.088 0.199 - 1TET H18 43 4.431 2.890 0.312 - 1TET H19 44 4.442 2.979 0.538 - 2TET C23 45 3.557 3.171 -0.086 - 2TET O3 46 3.496 3.063 -0.098 - 2TET C24 47 3.562 3.257 -0.209 - 2TET C25 48 3.635 3.378 -0.221 - 2TET C26 49 3.636 3.456 -0.341 - 2TET C27 50 3.578 3.405 -0.457 - 2TET C28 51 3.588 3.482 -0.587 - 2TET C29 52 3.716 3.525 -0.639 - 2TET C30 53 3.720 3.608 -0.754 - 2TET C31 54 3.599 3.639 -0.822 - 2TET O4 55 3.604 3.723 -0.933 - 2TET C32 56 3.588 3.652 -1.052 - 2TET C33 57 3.479 3.588 -0.774 - 2TET C34 58 3.470 3.512 -0.655 - 2TET C35 59 3.848 3.499 -0.580 - 2TET C36 60 3.881 3.367 -0.538 - 2TET C37 61 4.013 3.337 -0.509 - 2TET C38 62 4.113 3.435 -0.523 - 2TET C39 63 4.081 3.565 -0.560 - 2TET C40 64 3.948 3.598 -0.586 - 2TET C41 65 4.190 3.673 -0.560 - 2TET N2 66 4.189 3.755 -0.441 - 2TET C42 67 4.166 3.761 -0.681 - 2TET C43 68 3.496 3.288 -0.447 - 2TET C44 69 3.491 3.216 -0.322 - 2TET H20 70 3.696 3.415 -0.138 - 2TET H21 71 3.685 3.552 -0.340 - 2TET H22 72 3.812 3.648 -0.795 - 2TET H23 73 3.490 3.603 -1.057 - 2TET H24 74 3.672 3.584 -1.065 - 2TET H25 75 3.590 3.726 -1.134 - 2TET H26 76 3.389 3.616 -0.827 - 2TET H27 77 3.374 3.486 -0.610 - 2TET H28 78 3.806 3.288 -0.534 - 2TET H29 79 4.040 3.234 -0.491 - 2TET H30 80 4.212 3.404 -0.492 - 2TET H31 81 3.912 3.696 -0.616 - 2TET H32 82 4.282 3.616 -0.580 - 2TET H33 83 4.115 3.733 -0.375 - 2TET H34 84 4.123 3.708 -0.766 - 2TET H35 85 4.254 3.823 -0.698 - 2TET H36 86 4.085 3.832 -0.659 - 2TET H37 87 3.438 3.254 -0.532 - 2TET H38 88 3.445 3.119 -0.319 - 3TET C45 89 4.289 3.837 -0.401 - 3TET O5 90 4.389 3.843 -0.469 - 3TET C46 91 4.284 3.898 -0.260 - 3TET C47 92 4.174 3.889 -0.176 - 3TET C48 93 4.187 3.917 -0.038 - 3TET C49 94 4.300 3.969 0.020 - 3TET C50 95 4.313 4.008 0.165 - 3TET C51 96 4.258 3.928 0.267 - 3TET C52 97 4.254 3.982 0.401 - 3TET C53 98 4.318 4.107 0.426 - 3TET O6 99 4.322 4.143 0.563 - 3TET C54 100 4.431 4.235 0.596 - 3TET C55 101 4.371 4.181 0.322 - 3TET C56 102 4.367 4.136 0.193 - 3TET C57 103 4.204 3.787 0.252 - 3TET C58 104 4.289 3.691 0.194 - 3TET C59 105 4.246 3.556 0.175 - 3TET C60 106 4.113 3.516 0.215 - 3TET C61 107 4.033 3.613 0.282 - 3TET C62 108 4.082 3.746 0.304 - 3TET C63 109 3.895 3.585 0.319 - 3TET N3 110 3.799 3.650 0.219 - 3TET C64 111 3.845 3.617 0.460 - 3TET C65 112 4.409 3.987 -0.068 - 3TET C66 113 4.404 3.946 -0.202 - 3TET H39 114 4.079 3.850 -0.211 - 3TET H40 115 4.096 3.920 0.021 - 3TET H41 116 4.209 3.916 0.476 - 3TET H42 117 4.389 4.335 0.577 - 3TET H43 118 4.521 4.228 0.534 - 3TET H44 119 4.454 4.231 0.703 - 3TET H45 120 4.412 4.280 0.339 - 3TET H46 121 4.386 4.204 0.111 - 3TET H47 122 4.389 3.721 0.166 - 3TET H48 123 4.306 3.480 0.126 - 3TET H49 124 4.082 3.413 0.198 - 3TET H50 125 4.013 3.821 0.342 - 3TET H51 126 3.881 3.476 0.313 - 3TET H52 127 3.819 3.749 0.206 - 3TET H53 128 3.862 3.722 0.483 - 3TET H54 129 3.896 3.551 0.531 - 3TET H55 130 3.738 3.595 0.470 - 3TET H56 131 4.504 4.021 -0.031 - 3TET H57 132 4.497 3.952 -0.257 - 4TET C67 133 3.720 3.585 0.126 - 4TET O7 134 3.712 3.463 0.128 - 4TET C68 135 3.666 3.662 0.019 - 4TET C69 136 3.545 3.637 -0.046 - 4TET C70 137 3.499 3.719 -0.151 - 4TET C71 138 3.575 3.828 -0.190 - 4TET C72 139 3.521 3.908 -0.305 - 4TET C73 140 3.507 4.053 -0.304 - 4TET C74 141 3.486 4.126 -0.422 - 4TET C75 142 3.469 4.056 -0.544 - 4TET O8 143 3.434 4.125 -0.657 - 4TET C76 144 3.334 4.227 -0.641 - 4TET C77 145 3.482 3.917 -0.544 - 4TET C78 146 3.503 3.844 -0.427 - 4TET C79 147 3.521 4.133 -0.180 - 4TET C80 148 3.577 4.263 -0.197 - 4TET C81 149 3.598 4.345 -0.080 - 4TET C82 150 3.560 4.296 0.042 - 4TET C83 151 3.501 4.170 0.060 - 4TET C84 152 3.480 4.094 -0.052 - 4TET C85 153 3.485 4.125 0.202 - 4TET N4 154 3.573 4.014 0.214 - 4TET C86 155 3.338 4.087 0.226 - 4TET C87 156 3.695 3.857 -0.127 - 4TET C88 157 3.738 3.775 -0.020 - 4TET H58 158 3.483 3.552 -0.019 - 4TET H59 159 3.402 3.695 -0.195 - 4TET H60 160 3.484 4.235 -0.430 - 4TET H61 161 3.263 4.205 -0.561 - 4TET H62 162 3.280 4.241 -0.736 - 4TET H63 163 3.383 4.323 -0.620 - 4TET H64 164 3.471 3.865 -0.639 - 4TET H65 165 3.511 3.736 -0.435 - 4TET H66 166 3.617 4.307 -0.287 - 4TET H67 167 3.643 4.442 -0.087 - 4TET H68 168 3.583 4.353 0.131 - 4TET H69 169 3.440 3.993 -0.045 - 4TET H70 170 3.512 4.204 0.271 - 4TET H71 171 3.560 3.936 0.149 - 4TET H72 172 3.340 4.037 0.324 - 4TET H73 173 3.300 4.015 0.152 - 4TET H74 174 3.279 4.178 0.223 - 4TET H75 175 3.753 3.942 -0.161 - 4TET H76 176 3.839 3.796 0.011 - 5CAP C89 177 4.344 3.126 0.874 - 5CAP O9 178 4.350 3.056 0.752 - 5CAP H77 179 4.253 3.186 0.869 - 5CAP H78 180 4.429 3.192 0.891 - 5CAP H79 181 4.344 3.057 0.958 - 6CAP C90 182 3.876 4.123 0.516 - 6CAP C91 183 3.857 4.191 0.379 - 6CAP C92 184 3.977 4.163 0.284 - 6CAP C93 185 3.870 4.342 0.399 - 6CAP O10 186 3.729 4.158 0.322 - 6CAP C94 187 3.701 4.037 0.261 - 6CAP O11 188 3.784 3.947 0.241 - 6CAP H80 189 3.976 4.146 0.556 - 6CAP H81 190 3.872 4.015 0.503 - 6CAP H82 191 3.802 4.159 0.588 - 6CAP H83 192 3.953 4.196 0.182 - 6CAP H84 193 4.001 4.058 0.263 - 6CAP H85 194 4.069 4.214 0.315 - 6CAP H86 195 3.886 4.395 0.304 - 6CAP H87 196 3.776 4.375 0.444 - 6CAP H88 197 3.952 4.375 0.463 - 4.34377 4.34377 4.34377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142000.0 - 197 - 1TET C1 1 3.772 2.791 0.680 - 1TET O1 2 3.666 2.744 0.722 - 1TET C2 3 3.830 2.752 0.549 - 1TET C3 4 3.744 2.670 0.465 - 1TET C4 5 3.797 2.625 0.347 - 1TET C5 6 3.932 2.650 0.305 - 1TET C6 7 3.975 2.593 0.178 - 1TET C7 8 4.043 2.676 0.081 - 1TET C8 9 4.109 2.615 -0.027 - 1TET C9 10 4.100 2.479 -0.049 - 1TET O2 11 4.162 2.414 -0.147 - 1TET C10 12 4.099 2.301 -0.216 - 1TET C11 13 4.031 2.405 0.049 - 1TET C12 14 3.971 2.458 0.156 - 1TET C13 15 4.053 2.824 0.090 - 1TET C14 16 4.174 2.893 0.074 - 1TET C15 17 4.183 3.032 0.088 - 1TET C16 18 4.069 3.099 0.129 - 1TET C17 19 3.945 3.039 0.143 - 1TET C18 20 3.937 2.900 0.126 - 1TET C19 21 3.821 3.126 0.153 - 1TET N1 22 3.822 3.224 0.047 - 1TET C20 23 3.820 3.197 0.290 - 1TET C21 24 4.007 2.734 0.388 - 1TET C22 25 3.960 2.786 0.506 - 1TET H1 26 3.642 2.655 0.499 - 1TET H2 27 3.726 2.567 0.290 - 1TET H3 28 4.167 2.669 -0.101 - 1TET H4 29 4.128 2.203 -0.179 - 1TET H5 30 4.120 2.304 -0.323 - 1TET H6 31 3.991 2.310 -0.201 - 1TET H7 32 4.018 2.297 0.041 - 1TET H8 33 3.922 2.400 0.233 - 1TET H9 34 4.257 2.831 0.043 - 1TET H10 35 4.278 3.082 0.071 - 1TET H11 36 4.071 3.204 0.155 - 1TET H12 37 3.846 2.840 0.130 - 1TET H13 38 3.730 3.066 0.145 - 1TET H14 39 3.861 3.315 0.071 - 1TET H15 40 3.741 3.273 0.297 - 1TET H16 41 3.909 3.254 0.316 - 1TET H17 42 3.801 3.127 0.372 - 1TET H18 43 4.109 2.762 0.362 - 1TET H19 44 4.015 2.850 0.574 - 2TET C23 45 3.763 3.210 -0.074 - 2TET O3 46 3.703 3.104 -0.096 - 2TET C24 47 3.769 3.313 -0.185 - 2TET C25 48 3.856 3.424 -0.180 - 2TET C26 49 3.850 3.520 -0.284 - 2TET C27 50 3.754 3.519 -0.381 - 2TET C28 51 3.724 3.633 -0.473 - 2TET C29 52 3.813 3.691 -0.570 - 2TET C30 53 3.760 3.795 -0.648 - 2TET C31 54 3.629 3.842 -0.634 - 2TET O4 55 3.580 3.953 -0.696 - 2TET C32 56 3.636 3.976 -0.828 - 2TET C33 57 3.543 3.780 -0.546 - 2TET C34 58 3.589 3.678 -0.465 - 2TET C35 59 3.955 3.661 -0.596 - 2TET C36 60 4.008 3.531 -0.583 - 2TET C37 61 4.141 3.507 -0.612 - 2TET C38 62 4.230 3.613 -0.625 - 2TET C39 63 4.183 3.746 -0.633 - 2TET C40 64 4.044 3.770 -0.617 - 2TET C41 65 4.271 3.869 -0.647 - 2TET N2 66 4.254 3.944 -0.524 - 2TET C42 67 4.233 3.952 -0.774 - 2TET C43 68 3.670 3.407 -0.385 - 2TET C44 69 3.672 3.307 -0.288 - 2TET H20 70 3.922 3.435 -0.096 - 2TET H21 71 3.929 3.596 -0.278 - 2TET H22 72 3.829 3.843 -0.715 - 2TET H23 73 3.570 4.038 -0.889 - 2TET H24 74 3.655 3.883 -0.882 - 2TET H25 75 3.734 4.024 -0.816 - 2TET H26 76 3.441 3.815 -0.541 - 2TET H27 77 3.524 3.635 -0.390 - 2TET H28 78 3.941 3.452 -0.548 - 2TET H29 79 4.190 3.411 -0.603 - 2TET H30 80 4.334 3.581 -0.639 - 2TET H31 81 3.999 3.869 -0.615 - 2TET H32 82 4.377 3.845 -0.658 - 2TET H33 83 4.199 3.898 -0.451 - 2TET H34 84 4.276 4.054 -0.775 - 2TET H35 85 4.126 3.966 -0.789 - 2TET H36 86 4.271 3.902 -0.863 - 2TET H37 87 3.596 3.400 -0.464 - 2TET H38 88 3.605 3.222 -0.296 - 3TET C45 89 4.360 4.023 -0.467 - 3TET O5 90 4.464 4.039 -0.532 - 3TET C46 91 4.354 4.074 -0.331 - 3TET C47 92 4.282 4.015 -0.233 - 3TET C48 93 4.279 4.060 -0.102 - 3TET C49 94 4.363 4.171 -0.066 - 3TET C50 95 4.362 4.218 0.067 - 3TET C51 96 4.357 4.133 0.183 - 3TET C52 97 4.353 4.192 0.309 - 3TET C53 98 4.348 4.325 0.333 - 3TET O6 99 4.322 4.369 0.458 - 3TET C54 100 4.319 4.515 0.480 - 3TET C55 101 4.356 4.410 0.220 - 3TET C56 102 4.359 4.355 0.089 - 3TET C57 103 4.350 3.986 0.180 - 3TET C58 104 4.446 3.914 0.121 - 3TET C59 105 4.438 3.769 0.113 - 3TET C60 106 4.333 3.697 0.175 - 3TET C61 107 4.236 3.774 0.238 - 3TET C62 108 4.241 3.918 0.234 - 3TET C63 109 4.121 3.701 0.296 - 3TET N3 110 4.002 3.721 0.217 - 3TET C64 111 4.089 3.754 0.436 - 3TET C65 112 4.438 4.233 -0.167 - 3TET C66 113 4.428 4.187 -0.299 - 3TET H39 114 4.225 3.924 -0.244 - 3TET H40 115 4.217 4.010 -0.028 - 3TET H41 116 4.340 4.135 0.401 - 3TET H42 117 4.420 4.556 0.466 - 3TET H43 118 4.268 4.540 0.573 - 3TET H44 119 4.251 4.564 0.409 - 3TET H45 120 4.348 4.519 0.223 - 3TET H46 121 4.371 4.428 0.011 - 3TET H47 122 4.533 3.960 0.075 - 3TET H48 123 4.514 3.711 0.062 - 3TET H49 124 4.333 3.588 0.175 - 3TET H50 125 4.155 3.974 0.269 - 3TET H51 126 4.150 3.596 0.309 - 3TET H52 127 3.979 3.814 0.185 - 3TET H53 128 4.179 3.768 0.498 - 3TET H54 129 4.020 3.693 0.496 - 3TET H55 130 4.050 3.855 0.428 - 3TET H56 131 4.512 4.305 -0.133 - 3TET H57 132 4.478 4.242 -0.378 - 4TET C67 133 3.903 3.625 0.190 - 4TET O7 134 3.928 3.506 0.224 - 4TET C68 135 3.785 3.648 0.103 - 4TET C69 136 3.679 3.554 0.121 - 4TET C70 137 3.568 3.557 0.036 - 4TET C71 138 3.551 3.657 -0.064 - 4TET C72 139 3.429 3.666 -0.146 - 4TET C73 140 3.363 3.781 -0.183 - 4TET C74 141 3.250 3.771 -0.267 - 4TET C75 142 3.197 3.649 -0.307 - 4TET O8 143 3.088 3.645 -0.384 - 4TET C76 144 3.041 3.519 -0.433 - 4TET C77 145 3.266 3.533 -0.270 - 4TET C78 146 3.383 3.542 -0.193 - 4TET C79 147 3.404 3.915 -0.137 - 4TET C80 148 3.402 4.026 -0.225 - 4TET C81 149 3.435 4.157 -0.180 - 4TET C82 150 3.464 4.177 -0.049 - 4TET C83 151 3.465 4.073 0.043 - 4TET C84 152 3.434 3.945 -0.003 - 4TET C85 153 3.502 4.103 0.184 - 4TET N4 154 3.621 4.023 0.206 - 4TET C86 155 3.395 4.060 0.279 - 4TET C87 156 3.660 3.754 -0.077 - 4TET C88 157 3.771 3.751 0.011 - 4TET H58 158 3.683 3.482 0.202 - 4TET H59 159 3.490 3.484 0.057 - 4TET H60 160 3.201 3.859 -0.310 - 4TET H61 161 3.114 3.467 -0.495 - 4TET H62 162 2.955 3.528 -0.500 - 4TET H63 163 3.013 3.460 -0.345 - 4TET H64 164 3.246 3.432 -0.305 - 4TET H65 165 3.436 3.450 -0.173 - 4TET H66 166 3.376 4.005 -0.329 - 4TET H67 167 3.435 4.244 -0.245 - 4TET H68 168 3.489 4.277 -0.013 - 4TET H69 169 3.423 3.867 0.071 - 4TET H70 170 3.518 4.210 0.198 - 4TET H71 171 3.614 3.922 0.205 - 4TET H72 172 3.388 3.951 0.275 - 4TET H73 173 3.296 4.103 0.258 - 4TET H74 174 3.424 4.089 0.380 - 4TET H75 175 3.654 3.831 -0.154 - 4TET H76 176 3.841 3.833 -0.003 - 5CAP C89 177 3.780 2.944 0.861 - 5CAP O9 178 3.846 2.877 0.755 - 5CAP H77 179 3.714 3.014 0.807 - 5CAP H78 180 3.848 2.994 0.929 - 5CAP H79 181 3.719 2.880 0.926 - 6CAP C90 182 3.972 4.217 0.362 - 6CAP C91 183 3.902 4.257 0.229 - 6CAP C92 184 3.989 4.237 0.112 - 6CAP C93 185 3.864 4.405 0.240 - 6CAP O10 186 3.772 4.202 0.209 - 6CAP C94 187 3.751 4.071 0.205 - 6CAP O11 188 3.838 3.983 0.206 - 6CAP H80 189 3.992 4.109 0.364 - 6CAP H81 190 3.910 4.242 0.449 - 6CAP H82 191 4.071 4.260 0.374 - 6CAP H83 192 3.930 4.235 0.020 - 6CAP H84 193 4.039 4.141 0.130 - 6CAP H85 194 4.064 4.317 0.104 - 6CAP H86 195 3.814 4.444 0.152 - 6CAP H87 196 3.800 4.421 0.327 - 6CAP H88 197 3.958 4.461 0.254 - 4.36760 4.36760 4.36760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150000.0 - 197 - 1TET C1 1 3.732 3.029 0.626 - 1TET O1 2 3.770 3.120 0.701 - 1TET C2 3 3.832 2.957 0.549 - 1TET C3 4 3.963 3.007 0.520 - 1TET C4 5 4.063 2.927 0.454 - 1TET C5 6 4.034 2.805 0.403 - 1TET C6 7 4.128 2.725 0.319 - 1TET C7 8 4.198 2.772 0.202 - 1TET C8 9 4.285 2.685 0.128 - 1TET C9 10 4.300 2.553 0.162 - 1TET O2 11 4.393 2.484 0.085 - 1TET C10 12 4.429 2.359 0.139 - 1TET C11 13 4.224 2.504 0.267 - 1TET C12 14 4.143 2.584 0.344 - 1TET C13 15 4.171 2.909 0.149 - 1TET C14 16 4.275 2.996 0.116 - 1TET C15 17 4.252 3.116 0.058 - 1TET C16 18 4.118 3.169 0.040 - 1TET C17 19 4.014 3.089 0.085 - 1TET C18 20 4.040 2.959 0.128 - 1TET C19 21 3.873 3.139 0.080 - 1TET N1 22 3.846 3.222 -0.033 - 1TET C20 23 3.849 3.215 0.212 - 1TET C21 24 3.904 2.754 0.429 - 1TET C22 25 3.805 2.831 0.491 - 1TET H1 26 3.987 3.110 0.545 - 1TET H2 27 4.162 2.968 0.442 - 1TET H3 28 4.341 2.714 0.040 - 1TET H4 29 4.464 2.381 0.241 - 1TET H5 30 4.511 2.304 0.094 - 1TET H6 31 4.342 2.293 0.124 - 1TET H7 32 4.231 2.396 0.277 - 1TET H8 33 4.096 2.546 0.435 - 1TET H9 34 4.378 2.965 0.132 - 1TET H10 35 4.336 3.178 0.027 - 1TET H11 36 4.098 3.266 -0.004 - 1TET H12 37 3.952 2.899 0.153 - 1TET H13 38 3.801 3.056 0.081 - 1TET H14 39 3.845 3.323 -0.021 - 1TET H15 40 3.751 3.262 0.225 - 1TET H16 41 3.927 3.289 0.228 - 1TET H17 42 3.850 3.141 0.291 - 1TET H18 43 3.890 2.650 0.403 - 1TET H19 44 3.710 2.782 0.508 - 2TET C23 45 3.784 3.181 -0.149 - 2TET O3 46 3.763 3.059 -0.168 - 2TET C24 47 3.728 3.272 -0.247 - 2TET C25 48 3.769 3.412 -0.257 - 2TET C26 49 3.722 3.488 -0.362 - 2TET C27 50 3.633 3.438 -0.461 - 2TET C28 51 3.602 3.516 -0.582 - 2TET C29 52 3.688 3.571 -0.679 - 2TET C30 53 3.635 3.646 -0.789 - 2TET C31 54 3.496 3.668 -0.805 - 2TET O4 55 3.441 3.745 -0.904 - 2TET C32 56 3.523 3.769 -1.019 - 2TET C33 57 3.413 3.623 -0.705 - 2TET C34 58 3.462 3.545 -0.596 - 2TET C35 59 3.833 3.559 -0.664 - 2TET C36 60 3.898 3.435 -0.649 - 2TET C37 61 4.040 3.431 -0.637 - 2TET C38 62 4.111 3.554 -0.643 - 2TET C39 63 4.046 3.675 -0.661 - 2TET C40 64 3.907 3.675 -0.666 - 2TET C41 65 4.119 3.799 -0.693 - 2TET N2 66 4.156 3.850 -0.562 - 2TET C42 67 4.062 3.908 -0.777 - 2TET C43 68 3.585 3.309 -0.445 - 2TET C44 69 3.633 3.224 -0.341 - 2TET H20 70 3.846 3.456 -0.194 - 2TET H21 71 3.761 3.588 -0.381 - 2TET H22 72 3.710 3.686 -0.856 - 2TET H23 73 3.562 3.678 -1.063 - 2TET H24 74 3.611 3.832 -1.001 - 2TET H25 75 3.463 3.833 -1.085 - 2TET H26 76 3.309 3.653 -0.712 - 2TET H27 77 3.396 3.512 -0.518 - 2TET H28 78 3.835 3.346 -0.648 - 2TET H29 79 4.095 3.338 -0.628 - 2TET H30 80 4.219 3.548 -0.638 - 2TET H31 81 3.852 3.767 -0.684 - 2TET H32 82 4.208 3.772 -0.749 - 2TET H33 83 4.094 3.817 -0.489 - 2TET H34 84 4.038 3.875 -0.879 - 2TET H35 85 4.138 3.985 -0.786 - 2TET H36 86 3.974 3.952 -0.729 - 2TET H37 87 3.515 3.269 -0.517 - 2TET H38 88 3.590 3.125 -0.340 - 3TET C45 89 4.276 3.914 -0.531 - 3TET O5 90 4.357 3.939 -0.624 - 3TET C46 91 4.305 3.951 -0.396 - 3TET C47 92 4.427 4.014 -0.374 - 3TET C48 93 4.458 4.070 -0.243 - 3TET C49 94 4.367 4.045 -0.138 - 3TET C50 95 4.401 4.083 0.003 - 3TET C51 96 4.378 3.995 0.114 - 3TET C52 97 4.400 4.050 0.241 - 3TET C53 98 4.431 4.188 0.266 - 3TET O6 99 4.467 4.226 0.396 - 3TET C54 100 4.428 4.358 0.441 - 3TET C55 101 4.437 4.269 0.159 - 3TET C56 102 4.428 4.221 0.027 - 3TET C57 103 4.342 3.848 0.103 - 3TET C58 104 4.396 3.751 0.007 - 3TET C59 105 4.364 3.620 0.014 - 3TET C60 106 4.262 3.575 0.100 - 3TET C61 107 4.199 3.664 0.184 - 3TET C62 108 4.241 3.803 0.185 - 3TET C63 109 4.075 3.617 0.265 - 3TET N3 110 3.955 3.661 0.202 - 3TET C64 111 4.067 3.677 0.412 - 3TET C65 112 4.241 3.985 -0.166 - 3TET C66 113 4.215 3.934 -0.291 - 3TET H39 114 4.505 4.033 -0.446 - 3TET H40 115 4.552 4.119 -0.217 - 3TET H41 116 4.397 3.983 0.326 - 3TET H42 117 4.335 4.394 0.395 - 3TET H43 118 4.506 4.433 0.424 - 3TET H44 119 4.411 4.365 0.549 - 3TET H45 120 4.459 4.375 0.170 - 3TET H46 121 4.453 4.293 -0.051 - 3TET H47 122 4.471 3.782 -0.066 - 3TET H48 123 4.417 3.554 -0.054 - 3TET H49 124 4.229 3.472 0.103 - 3TET H50 125 4.188 3.869 0.253 - 3TET H51 126 4.069 3.508 0.271 - 3TET H52 127 3.906 3.739 0.247 - 3TET H53 128 4.049 3.784 0.408 - 3TET H54 129 4.162 3.652 0.460 - 3TET H55 130 3.988 3.626 0.469 - 3TET H56 131 4.172 3.968 -0.083 - 3TET H57 132 4.118 3.889 -0.305 - 4TET C67 133 3.886 3.612 0.092 - 4TET O7 134 3.923 3.515 0.031 - 4TET C68 135 3.784 3.694 0.025 - 4TET C69 136 3.662 3.630 -0.015 - 4TET C70 137 3.575 3.699 -0.095 - 4TET C71 138 3.602 3.830 -0.143 - 4TET C72 139 3.514 3.908 -0.231 - 4TET C73 140 3.476 4.045 -0.198 - 4TET C74 141 3.404 4.121 -0.291 - 4TET C75 142 3.355 4.059 -0.410 - 4TET O8 143 3.289 4.138 -0.503 - 4TET C76 144 3.168 4.078 -0.556 - 4TET C77 145 3.391 3.928 -0.444 - 4TET C78 146 3.460 3.852 -0.351 - 4TET C79 147 3.505 4.115 -0.069 - 4TET C80 148 3.539 4.252 -0.059 - 4TET C81 149 3.564 4.311 0.072 - 4TET C82 150 3.554 4.225 0.182 - 4TET C83 151 3.502 4.099 0.180 - 4TET C84 152 3.485 4.043 0.052 - 4TET C85 153 3.474 4.015 0.299 - 4TET N4 154 3.581 3.914 0.309 - 4TET C86 155 3.334 3.948 0.294 - 4TET C87 156 3.722 3.887 -0.103 - 4TET C88 157 3.813 3.824 -0.017 - 4TET H58 158 3.635 3.530 0.017 - 4TET H59 159 3.479 3.655 -0.122 - 4TET H60 160 3.379 4.226 -0.275 - 4TET H61 161 3.189 4.010 -0.638 - 4TET H62 162 3.099 4.148 -0.604 - 4TET H63 163 3.112 4.029 -0.475 - 4TET H64 164 3.357 3.882 -0.536 - 4TET H65 165 3.485 3.748 -0.368 - 4TET H66 166 3.540 4.315 -0.149 - 4TET H67 167 3.586 4.416 0.082 - 4TET H68 168 3.580 4.267 0.279 - 4TET H69 169 3.449 3.942 0.040 - 4TET H70 170 3.462 4.079 0.387 - 4TET H71 171 3.595 3.847 0.234 - 4TET H72 172 3.320 3.881 0.379 - 4TET H73 173 3.329 3.882 0.206 - 4TET H74 174 3.254 4.022 0.291 - 4TET H75 175 3.754 3.985 -0.137 - 4TET H76 176 3.907 3.867 0.015 - 5CAP C89 177 3.524 3.033 0.733 - 5CAP O9 178 3.604 2.980 0.624 - 5CAP H77 179 3.573 3.009 0.827 - 5CAP H78 180 3.424 2.988 0.727 - 5CAP H79 181 3.505 3.139 0.715 - 6CAP C90 182 3.781 4.233 0.572 - 6CAP C91 183 3.826 4.104 0.513 - 6CAP C92 184 3.856 4.006 0.628 - 6CAP C93 185 3.946 4.124 0.424 - 6CAP O10 186 3.709 4.069 0.435 - 6CAP C94 187 3.701 3.954 0.360 - 6CAP O11 188 3.792 3.876 0.343 - 6CAP H80 189 3.849 4.270 0.649 - 6CAP H81 190 3.694 4.209 0.633 - 6CAP H82 191 3.745 4.304 0.496 - 6CAP H83 192 3.763 3.979 0.680 - 6CAP H84 193 3.906 4.055 0.713 - 6CAP H85 194 3.919 3.918 0.605 - 6CAP H86 195 4.000 4.030 0.416 - 6CAP H87 196 3.918 4.159 0.324 - 6CAP H88 197 4.008 4.203 0.467 - 4.34299 4.34299 4.34299 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154000.0 - 197 - 1TET C1 1 3.761 2.808 0.711 - 1TET O1 2 3.784 2.909 0.775 - 1TET C2 3 3.854 2.777 0.606 - 1TET C3 4 3.950 2.870 0.564 - 1TET C4 5 4.036 2.831 0.464 - 1TET C5 6 4.028 2.706 0.402 - 1TET C6 7 4.116 2.671 0.293 - 1TET C7 8 4.156 2.756 0.186 - 1TET C8 9 4.254 2.706 0.095 - 1TET C9 10 4.328 2.588 0.110 - 1TET O2 11 4.442 2.574 0.039 - 1TET C10 12 4.537 2.478 0.085 - 1TET C11 13 4.271 2.497 0.208 - 1TET C12 14 4.168 2.539 0.287 - 1TET C13 15 4.117 2.897 0.157 - 1TET C14 16 4.212 2.996 0.151 - 1TET C15 17 4.178 3.136 0.135 - 1TET C16 18 4.049 3.173 0.136 - 1TET C17 19 3.949 3.076 0.134 - 1TET C18 20 3.985 2.935 0.147 - 1TET C19 21 3.802 3.120 0.122 - 1TET N1 22 3.787 3.211 0.003 - 1TET C20 23 3.753 3.187 0.249 - 1TET C21 24 3.935 2.612 0.444 - 1TET C22 25 3.848 2.647 0.542 - 1TET H1 26 3.958 2.967 0.612 - 1TET H2 27 4.106 2.909 0.437 - 1TET H3 28 4.292 2.772 0.019 - 1TET H4 29 4.556 2.489 0.193 - 1TET H5 30 4.632 2.491 0.032 - 1TET H6 31 4.518 2.372 0.071 - 1TET H7 32 4.315 2.402 0.237 - 1TET H8 33 4.145 2.477 0.372 - 1TET H9 34 4.317 2.969 0.167 - 1TET H10 35 4.253 3.213 0.121 - 1TET H11 36 4.024 3.278 0.131 - 1TET H12 37 3.909 2.859 0.137 - 1TET H13 38 3.737 3.033 0.113 - 1TET H14 39 3.823 3.305 0.021 - 1TET H15 40 3.792 3.289 0.258 - 1TET H16 41 3.784 3.127 0.336 - 1TET H17 42 3.644 3.197 0.243 - 1TET H18 43 3.920 2.519 0.388 - 1TET H19 44 3.773 2.577 0.576 - 2TET C23 45 3.718 3.179 -0.112 - 2TET O3 46 3.660 3.073 -0.122 - 2TET C24 47 3.707 3.264 -0.236 - 2TET C25 48 3.753 3.398 -0.234 - 2TET C26 49 3.744 3.485 -0.347 - 2TET C27 50 3.674 3.439 -0.464 - 2TET C28 51 3.644 3.526 -0.576 - 2TET C29 52 3.747 3.575 -0.666 - 2TET C30 53 3.707 3.656 -0.776 - 2TET C31 54 3.570 3.695 -0.790 - 2TET O4 55 3.555 3.790 -0.887 - 2TET C32 56 3.430 3.863 -0.904 - 2TET C33 57 3.469 3.640 -0.707 - 2TET C34 58 3.517 3.558 -0.601 - 2TET C35 59 3.887 3.547 -0.655 - 2TET C36 60 3.928 3.412 -0.644 - 2TET C37 61 4.063 3.372 -0.647 - 2TET C38 62 4.160 3.472 -0.650 - 2TET C39 63 4.130 3.609 -0.648 - 2TET C40 64 3.989 3.650 -0.650 - 2TET C41 65 4.237 3.718 -0.667 - 2TET N2 66 4.234 3.817 -0.563 - 2TET C42 67 4.235 3.789 -0.802 - 2TET C43 68 3.614 3.309 -0.457 - 2TET C44 69 3.631 3.227 -0.348 - 2TET H20 70 3.795 3.436 -0.142 - 2TET H21 71 3.786 3.585 -0.340 - 2TET H22 72 3.777 3.692 -0.850 - 2TET H23 73 3.461 3.943 -0.971 - 2TET H24 74 3.404 3.911 -0.809 - 2TET H25 75 3.349 3.797 -0.939 - 2TET H26 76 3.361 3.652 -0.717 - 2TET H27 77 3.434 3.519 -0.544 - 2TET H28 78 3.851 3.336 -0.648 - 2TET H29 79 4.092 3.267 -0.652 - 2TET H30 80 4.264 3.440 -0.659 - 2TET H31 81 3.962 3.755 -0.650 - 2TET H32 82 4.338 3.675 -0.668 - 2TET H33 83 4.150 3.829 -0.506 - 2TET H34 84 4.235 3.713 -0.880 - 2TET H35 85 4.323 3.852 -0.818 - 2TET H36 86 4.150 3.856 -0.808 - 2TET H37 87 3.552 3.267 -0.535 - 2TET H38 88 3.585 3.128 -0.345 - 3TET C45 89 4.344 3.878 -0.505 - 3TET O5 90 4.448 3.887 -0.576 - 3TET C46 91 4.346 3.941 -0.375 - 3TET C47 92 4.460 4.000 -0.318 - 3TET C48 93 4.462 4.048 -0.186 - 3TET C49 94 4.345 4.042 -0.112 - 3TET C50 95 4.345 4.096 0.018 - 3TET C51 96 4.327 4.015 0.138 - 3TET C52 97 4.318 4.081 0.265 - 3TET C53 98 4.333 4.215 0.272 - 3TET O6 99 4.344 4.259 0.400 - 3TET C54 100 4.356 4.402 0.422 - 3TET C55 101 4.350 4.293 0.152 - 3TET C56 102 4.351 4.232 0.027 - 3TET C57 103 4.305 3.871 0.129 - 3TET C58 104 4.389 3.786 0.057 - 3TET C59 105 4.358 3.653 0.056 - 3TET C60 106 4.253 3.594 0.120 - 3TET C61 107 4.166 3.686 0.186 - 3TET C62 108 4.195 3.822 0.193 - 3TET C63 109 4.037 3.628 0.251 - 3TET N3 110 3.923 3.679 0.183 - 3TET C64 111 4.033 3.658 0.403 - 3TET C65 112 4.227 3.984 -0.167 - 3TET C66 113 4.233 3.935 -0.289 - 3TET H39 114 4.545 4.019 -0.382 - 3TET H40 115 4.555 4.084 -0.143 - 3TET H41 116 4.313 4.023 0.357 - 3TET H42 117 4.341 4.424 0.528 - 3TET H43 118 4.268 4.447 0.377 - 3TET H44 119 4.455 4.440 0.394 - 3TET H45 120 4.361 4.401 0.158 - 3TET H46 121 4.370 4.284 -0.067 - 3TET H47 122 4.474 3.827 0.004 - 3TET H48 123 4.427 3.589 0.002 - 3TET H49 124 4.226 3.488 0.119 - 3TET H50 125 4.135 3.887 0.255 - 3TET H51 126 4.047 3.519 0.247 - 3TET H52 127 3.902 3.778 0.198 - 3TET H53 128 3.954 3.593 0.445 - 3TET H54 129 4.003 3.760 0.429 - 3TET H55 130 4.127 3.637 0.453 - 3TET H56 131 4.135 3.983 -0.110 - 3TET H57 132 4.137 3.898 -0.324 - 4TET C67 133 3.838 3.613 0.097 - 4TET O7 134 3.842 3.491 0.088 - 4TET C68 135 3.750 3.698 0.015 - 4TET C69 136 3.626 3.643 -0.036 - 4TET C70 137 3.534 3.715 -0.110 - 4TET C71 138 3.559 3.851 -0.138 - 4TET C72 139 3.464 3.931 -0.223 - 4TET C73 140 3.396 4.044 -0.185 - 4TET C74 141 3.300 4.098 -0.270 - 4TET C75 142 3.282 4.055 -0.407 - 4TET O8 143 3.205 4.118 -0.502 - 4TET C76 144 3.131 4.231 -0.467 - 4TET C77 145 3.358 3.949 -0.444 - 4TET C78 146 3.442 3.885 -0.351 - 4TET C79 147 3.424 4.124 -0.060 - 4TET C80 148 3.451 4.259 -0.067 - 4TET C81 149 3.505 4.333 0.038 - 4TET C82 150 3.517 4.275 0.163 - 4TET C83 151 3.491 4.134 0.180 - 4TET C84 152 3.450 4.059 0.062 - 4TET C85 153 3.501 4.067 0.310 - 4TET N4 154 3.612 3.981 0.307 - 4TET C86 155 3.377 3.988 0.346 - 4TET C87 156 3.689 3.898 -0.109 - 4TET C88 157 3.781 3.830 -0.031 - 4TET H58 158 3.599 3.540 -0.014 - 4TET H59 159 3.442 3.669 -0.147 - 4TET H60 160 3.246 4.184 -0.231 - 4TET H61 161 3.065 4.264 -0.549 - 4TET H62 162 3.205 4.311 -0.459 - 4TET H63 163 3.083 4.220 -0.369 - 4TET H64 164 3.343 3.914 -0.546 - 4TET H65 165 3.476 3.786 -0.379 - 4TET H66 166 3.427 4.310 -0.160 - 4TET H67 167 3.533 4.438 0.039 - 4TET H68 168 3.539 4.337 0.250 - 4TET H69 169 3.418 3.958 0.079 - 4TET H70 170 3.519 4.141 0.390 - 4TET H71 171 3.595 3.891 0.263 - 4TET H72 172 3.384 3.947 0.448 - 4TET H73 173 3.362 3.906 0.276 - 4TET H74 174 3.287 4.051 0.340 - 4TET H75 175 3.723 3.996 -0.143 - 4TET H76 176 3.876 3.875 -0.008 - 5CAP C89 177 3.581 2.758 0.857 - 5CAP O9 178 3.655 2.728 0.736 - 5CAP H77 179 3.515 2.842 0.831 - 5CAP H78 180 3.647 2.767 0.944 - 5CAP H79 181 3.509 2.679 0.881 - 6CAP C90 182 3.889 4.350 0.341 - 6CAP C91 183 3.907 4.193 0.332 - 6CAP C92 184 3.993 4.155 0.453 - 6CAP C93 185 3.975 4.160 0.188 - 6CAP O10 186 3.772 4.149 0.348 - 6CAP C94 187 3.744 4.017 0.318 - 6CAP O11 188 3.826 3.933 0.277 - 6CAP H80 189 3.820 4.379 0.262 - 6CAP H81 190 3.984 4.403 0.337 - 6CAP H82 191 3.838 4.392 0.429 - 6CAP H83 192 4.052 4.065 0.429 - 6CAP H84 193 3.936 4.133 0.544 - 6CAP H85 194 4.060 4.236 0.482 - 6CAP H86 195 4.010 4.055 0.184 - 6CAP H87 196 3.896 4.178 0.115 - 6CAP H88 197 4.061 4.221 0.161 - 4.35330 4.35330 4.35330 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 156000.0 - 197 - 1TET C1 1 4.387 3.024 0.742 - 1TET O1 2 4.325 3.110 0.806 - 1TET C2 3 4.325 2.933 0.643 - 1TET C3 4 4.185 2.949 0.608 - 1TET C4 5 4.131 2.870 0.500 - 1TET C5 6 4.209 2.779 0.432 - 1TET C6 7 4.152 2.697 0.324 - 1TET C7 8 4.070 2.746 0.220 - 1TET C8 9 4.023 2.653 0.121 - 1TET C9 10 4.062 2.518 0.125 - 1TET O2 11 4.020 2.439 0.018 - 1TET C10 12 4.031 2.295 0.029 - 1TET C11 13 4.155 2.476 0.218 - 1TET C12 14 4.191 2.560 0.319 - 1TET C13 15 4.033 2.892 0.194 - 1TET C14 16 4.128 2.992 0.207 - 1TET C15 17 4.098 3.127 0.182 - 1TET C16 18 3.970 3.161 0.136 - 1TET C17 19 3.872 3.061 0.122 - 1TET C18 20 3.902 2.930 0.159 - 1TET C19 21 3.734 3.093 0.074 - 1TET N1 22 3.713 3.177 -0.049 - 1TET C20 23 3.666 3.186 0.176 - 1TET C21 24 4.345 2.767 0.469 - 1TET C22 25 4.397 2.842 0.574 - 1TET H1 26 4.121 3.013 0.668 - 1TET H2 27 4.026 2.882 0.476 - 1TET H3 28 3.950 2.694 0.053 - 1TET H4 29 4.012 2.271 0.134 - 1TET H5 30 4.134 2.275 -0.001 - 1TET H6 31 3.964 2.245 -0.041 - 1TET H7 32 4.196 2.376 0.216 - 1TET H8 33 4.265 2.516 0.386 - 1TET H9 34 4.226 2.962 0.243 - 1TET H10 35 4.169 3.203 0.211 - 1TET H11 36 3.952 3.266 0.116 - 1TET H12 37 3.822 2.858 0.146 - 1TET H13 38 3.673 3.002 0.061 - 1TET H14 39 3.732 3.276 -0.034 - 1TET H15 40 3.712 3.286 0.172 - 1TET H16 41 3.678 3.141 0.275 - 1TET H17 42 3.561 3.200 0.152 - 1TET H18 43 4.409 2.695 0.418 - 1TET H19 44 4.505 2.838 0.591 - 2TET C23 45 3.686 3.139 -0.177 - 2TET O3 46 3.689 3.016 -0.204 - 2TET C24 47 3.678 3.241 -0.284 - 2TET C25 48 3.765 3.350 -0.293 - 2TET C26 49 3.744 3.449 -0.392 - 2TET C27 50 3.645 3.431 -0.487 - 2TET C28 51 3.621 3.538 -0.590 - 2TET C29 52 3.723 3.623 -0.646 - 2TET C30 53 3.690 3.707 -0.747 - 2TET C31 54 3.556 3.728 -0.794 - 2TET O4 55 3.536 3.816 -0.899 - 2TET C32 56 3.412 3.815 -0.966 - 2TET C33 57 3.457 3.650 -0.729 - 2TET C34 58 3.483 3.561 -0.630 - 2TET C35 59 3.867 3.596 -0.636 - 2TET C36 60 3.926 3.472 -0.653 - 2TET C37 61 4.065 3.464 -0.634 - 2TET C38 62 4.139 3.567 -0.598 - 2TET C39 63 4.084 3.699 -0.586 - 2TET C40 64 3.947 3.710 -0.605 - 2TET C41 65 4.181 3.816 -0.589 - 2TET N2 66 4.177 3.870 -0.450 - 2TET C42 67 4.139 3.917 -0.695 - 2TET C43 68 3.565 3.316 -0.485 - 2TET C44 69 3.578 3.226 -0.381 - 2TET H20 70 3.839 3.369 -0.216 - 2TET H21 71 3.790 3.548 -0.395 - 2TET H22 72 3.766 3.754 -0.808 - 2TET H23 73 3.327 3.848 -0.906 - 2TET H24 74 3.396 3.718 -1.012 - 2TET H25 75 3.432 3.884 -1.048 - 2TET H26 76 3.353 3.649 -0.762 - 2TET H27 77 3.394 3.506 -0.601 - 2TET H28 78 3.870 3.386 -0.689 - 2TET H29 79 4.121 3.374 -0.662 - 2TET H30 80 4.247 3.555 -0.591 - 2TET H31 81 3.901 3.800 -0.568 - 2TET H32 82 4.280 3.778 -0.614 - 2TET H33 83 4.134 3.815 -0.376 - 2TET H34 84 4.116 3.878 -0.795 - 2TET H35 85 4.222 3.985 -0.719 - 2TET H36 86 4.051 3.975 -0.663 - 2TET H37 87 3.489 3.303 -0.562 - 2TET H38 88 3.521 3.134 -0.384 - 3TET C45 89 4.274 3.950 -0.400 - 3TET O5 90 4.357 4.001 -0.475 - 3TET C46 91 4.273 3.968 -0.250 - 3TET C47 92 4.163 3.928 -0.165 - 3TET C48 93 4.176 3.946 -0.031 - 3TET C49 94 4.291 3.997 0.025 - 3TET C50 95 4.294 4.021 0.167 - 3TET C51 96 4.243 3.928 0.261 - 3TET C52 97 4.242 3.965 0.396 - 3TET C53 98 4.279 4.087 0.432 - 3TET O6 99 4.272 4.114 0.568 - 3TET C54 100 4.278 4.250 0.619 - 3TET C55 101 4.331 4.176 0.341 - 3TET C56 102 4.338 4.146 0.211 - 3TET C57 103 4.206 3.787 0.237 - 3TET C58 104 4.292 3.698 0.166 - 3TET C59 105 4.262 3.566 0.143 - 3TET C60 106 4.131 3.522 0.175 - 3TET C61 107 4.043 3.603 0.232 - 3TET C62 108 4.075 3.740 0.268 - 3TET C63 109 3.906 3.549 0.257 - 3TET N3 110 3.825 3.635 0.167 - 3TET C64 111 3.861 3.565 0.405 - 3TET C65 112 4.399 4.036 -0.059 - 3TET C66 113 4.390 4.022 -0.196 - 3TET H39 114 4.076 3.875 -0.204 - 3TET H40 115 4.092 3.921 0.034 - 3TET H41 116 4.204 3.903 0.477 - 3TET H42 117 4.236 4.320 0.547 - 3TET H43 118 4.384 4.269 0.638 - 3TET H44 119 4.221 4.260 0.713 - 3TET H45 120 4.380 4.265 0.380 - 3TET H46 121 4.383 4.225 0.151 - 3TET H47 122 4.375 3.747 0.118 - 3TET H48 123 4.331 3.502 0.089 - 3TET H49 124 4.105 3.418 0.158 - 3TET H50 125 4.006 3.806 0.317 - 3TET H51 126 3.892 3.444 0.228 - 3TET H52 127 3.826 3.735 0.185 - 3TET H53 128 3.766 3.514 0.421 - 3TET H54 129 3.859 3.672 0.430 - 3TET H55 130 3.934 3.515 0.468 - 3TET H56 131 4.485 4.083 -0.013 - 3TET H57 132 4.464 4.050 -0.269 - 4TET C67 133 3.785 3.591 0.039 - 4TET O7 134 3.802 3.474 0.013 - 4TET C68 135 3.723 3.687 -0.053 - 4TET C69 136 3.624 3.644 -0.141 - 4TET C70 137 3.558 3.734 -0.225 - 4TET C71 138 3.601 3.867 -0.235 - 4TET C72 139 3.522 3.955 -0.330 - 4TET C73 140 3.477 4.085 -0.305 - 4TET C74 141 3.416 4.157 -0.414 - 4TET C75 142 3.383 4.104 -0.535 - 4TET O8 143 3.313 4.171 -0.631 - 4TET C76 144 3.379 4.187 -0.751 - 4TET C77 145 3.420 3.973 -0.549 - 4TET C78 146 3.490 3.903 -0.453 - 4TET C79 147 3.491 4.155 -0.170 - 4TET C80 148 3.546 4.287 -0.157 - 4TET C81 149 3.564 4.339 -0.028 - 4TET C82 150 3.514 4.277 0.087 - 4TET C83 151 3.466 4.146 0.075 - 4TET C84 152 3.459 4.079 -0.053 - 4TET C85 153 3.441 4.075 0.205 - 4TET N4 154 3.549 3.971 0.213 - 4TET C86 155 3.309 4.004 0.205 - 4TET C87 156 3.704 3.915 -0.151 - 4TET C88 157 3.759 3.828 -0.056 - 4TET H58 158 3.586 3.543 -0.138 - 4TET H59 159 3.468 3.709 -0.280 - 4TET H60 160 3.392 4.262 -0.397 - 4TET H61 161 3.486 4.209 -0.735 - 4TET H62 162 3.338 4.277 -0.798 - 4TET H63 163 3.369 4.098 -0.814 - 4TET H64 164 3.397 3.925 -0.643 - 4TET H65 165 3.504 3.798 -0.477 - 4TET H66 166 3.580 4.335 -0.248 - 4TET H67 167 3.604 4.440 -0.028 - 4TET H68 168 3.515 4.332 0.180 - 4TET H69 169 3.417 3.979 -0.054 - 4TET H70 170 3.448 4.139 0.293 - 4TET H71 171 3.547 3.915 0.128 - 4TET H72 172 3.301 3.941 0.116 - 4TET H73 173 3.234 4.083 0.207 - 4TET H74 174 3.295 3.942 0.294 - 4TET H75 175 3.727 4.021 -0.162 - 4TET H76 176 3.829 3.862 0.020 - 5CAP C89 177 4.608 3.099 0.828 - 5CAP O9 178 4.528 3.009 0.746 - 5CAP H77 179 4.643 3.058 0.923 - 5CAP H78 180 4.553 3.192 0.846 - 5CAP H79 181 4.694 3.139 0.773 - 6CAP C90 182 3.929 4.131 0.240 - 6CAP C91 183 3.828 4.155 0.357 - 6CAP C92 184 3.812 4.308 0.386 - 6CAP C93 185 3.886 4.086 0.483 - 6CAP O10 186 3.692 4.108 0.327 - 6CAP C94 187 3.673 3.994 0.267 - 6CAP O11 188 3.754 3.903 0.264 - 6CAP H80 189 3.892 4.159 0.141 - 6CAP H81 190 3.967 4.029 0.228 - 6CAP H82 191 4.015 4.197 0.254 - 6CAP H83 192 3.771 4.358 0.297 - 6CAP H84 193 3.911 4.355 0.395 - 6CAP H85 194 3.760 4.332 0.478 - 6CAP H86 195 3.986 4.123 0.508 - 6CAP H87 196 3.825 4.119 0.567 - 6CAP H88 197 3.897 3.977 0.480 - 4.35297 4.35297 4.35297 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160000.0 - 197 - 1TET C1 1 4.103 3.103 0.635 - 1TET O1 2 4.000 3.112 0.700 - 1TET C2 3 4.117 2.988 0.541 - 1TET C3 4 4.025 2.880 0.549 - 1TET C4 5 4.039 2.772 0.459 - 1TET C5 6 4.140 2.769 0.363 - 1TET C6 7 4.151 2.659 0.271 - 1TET C7 8 4.138 2.672 0.133 - 1TET C8 9 4.147 2.549 0.052 - 1TET C9 10 4.179 2.426 0.101 - 1TET O2 11 4.178 2.318 0.017 - 1TET C10 12 4.173 2.182 0.072 - 1TET C11 13 4.202 2.417 0.243 - 1TET C12 14 4.191 2.533 0.326 - 1TET C13 15 4.103 2.795 0.061 - 1TET C14 16 4.173 2.831 -0.056 - 1TET C15 17 4.147 2.954 -0.118 - 1TET C16 18 4.055 3.047 -0.064 - 1TET C17 19 3.978 3.006 0.043 - 1TET C18 20 3.997 2.879 0.100 - 1TET C19 21 3.865 3.092 0.094 - 1TET N1 22 3.813 3.183 -0.010 - 1TET C20 23 3.897 3.176 0.218 - 1TET C21 24 4.223 2.879 0.348 - 1TET C22 25 4.216 2.989 0.435 - 1TET H1 26 3.945 2.870 0.620 - 1TET H2 27 3.968 2.691 0.471 - 1TET H3 28 4.126 2.557 -0.053 - 1TET H4 29 4.168 2.110 -0.010 - 1TET H5 30 4.089 2.159 0.138 - 1TET H6 31 4.266 2.168 0.129 - 1TET H7 32 4.231 2.322 0.288 - 1TET H8 33 4.204 2.524 0.434 - 1TET H9 34 4.254 2.767 -0.091 - 1TET H10 35 4.202 2.985 -0.207 - 1TET H11 36 4.045 3.142 -0.117 - 1TET H12 37 3.932 2.851 0.182 - 1TET H13 38 3.785 3.024 0.127 - 1TET H14 39 3.848 3.279 -0.019 - 1TET H15 40 3.966 3.257 0.195 - 1TET H16 41 3.952 3.120 0.295 - 1TET H17 42 3.807 3.219 0.263 - 1TET H18 43 4.298 2.872 0.270 - 1TET H19 44 4.289 3.068 0.421 - 2TET C23 45 3.722 3.146 -0.108 - 2TET O3 46 3.680 3.028 -0.104 - 2TET C24 47 3.700 3.228 -0.224 - 2TET C25 48 3.767 3.347 -0.244 - 2TET C26 49 3.739 3.432 -0.354 - 2TET C27 50 3.635 3.396 -0.447 - 2TET C28 51 3.604 3.499 -0.553 - 2TET C29 52 3.706 3.572 -0.625 - 2TET C30 53 3.664 3.680 -0.703 - 2TET C31 54 3.532 3.706 -0.739 - 2TET O4 55 3.485 3.795 -0.830 - 2TET C32 56 3.556 3.910 -0.863 - 2TET C33 57 3.439 3.623 -0.682 - 2TET C34 58 3.472 3.527 -0.588 - 2TET C35 59 3.859 3.553 -0.611 - 2TET C36 60 3.922 3.435 -0.634 - 2TET C37 61 4.060 3.418 -0.631 - 2TET C38 62 4.140 3.531 -0.603 - 2TET C39 63 4.078 3.657 -0.594 - 2TET C40 64 3.938 3.663 -0.591 - 2TET C41 65 4.170 3.774 -0.593 - 2TET N2 66 4.173 3.826 -0.453 - 2TET C42 67 4.121 3.890 -0.680 - 2TET C43 68 3.562 3.277 -0.422 - 2TET C44 69 3.592 3.200 -0.307 - 2TET H20 70 3.843 3.383 -0.176 - 2TET H21 71 3.789 3.527 -0.365 - 2TET H22 72 3.740 3.745 -0.744 - 2TET H23 73 3.648 3.880 -0.915 - 2TET H24 74 3.582 3.967 -0.774 - 2TET H25 75 3.492 3.968 -0.931 - 2TET H26 76 3.335 3.633 -0.712 - 2TET H27 77 3.394 3.471 -0.539 - 2TET H28 78 3.858 3.349 -0.650 - 2TET H29 79 4.114 3.326 -0.650 - 2TET H30 80 4.248 3.526 -0.609 - 2TET H31 81 3.899 3.765 -0.583 - 2TET H32 82 4.270 3.742 -0.624 - 2TET H33 83 4.091 3.816 -0.392 - 2TET H34 84 4.023 3.925 -0.646 - 2TET H35 85 4.114 3.852 -0.782 - 2TET H36 86 4.188 3.975 -0.674 - 2TET H37 87 3.479 3.245 -0.484 - 2TET H38 88 3.526 3.119 -0.278 - 3TET C45 89 4.288 3.883 -0.403 - 3TET O5 90 4.385 3.895 -0.471 - 3TET C46 91 4.281 3.937 -0.265 - 3TET C47 92 4.177 3.918 -0.176 - 3TET C48 93 4.176 3.962 -0.047 - 3TET C49 94 4.287 4.027 0.003 - 3TET C50 95 4.288 4.077 0.144 - 3TET C51 96 4.265 3.992 0.256 - 3TET C52 97 4.265 4.046 0.388 - 3TET C53 98 4.279 4.186 0.409 - 3TET O6 99 4.272 4.258 0.528 - 3TET C54 100 4.267 4.183 0.653 - 3TET C55 101 4.300 4.263 0.297 - 3TET C56 102 4.304 4.212 0.163 - 3TET C57 103 4.241 3.847 0.235 - 3TET C58 104 4.336 3.758 0.170 - 3TET C59 105 4.311 3.621 0.167 - 3TET C60 106 4.186 3.573 0.206 - 3TET C61 107 4.091 3.661 0.257 - 3TET C62 108 4.115 3.800 0.272 - 3TET C63 109 3.947 3.613 0.289 - 3TET N3 110 3.855 3.676 0.190 - 3TET C64 111 3.903 3.649 0.436 - 3TET C65 112 4.396 4.052 -0.078 - 3TET C66 113 4.396 4.002 -0.208 - 3TET H39 114 4.085 3.871 -0.210 - 3TET H40 115 4.092 3.947 0.019 - 3TET H41 116 4.251 3.975 0.469 - 3TET H42 117 4.356 4.120 0.655 - 3TET H43 118 4.173 4.127 0.657 - 3TET H44 119 4.285 4.249 0.739 - 3TET H45 120 4.312 4.370 0.317 - 3TET H46 121 4.318 4.283 0.083 - 3TET H47 122 4.436 3.789 0.141 - 3TET H48 123 4.377 3.551 0.117 - 3TET H49 124 4.159 3.469 0.190 - 3TET H50 125 4.044 3.867 0.321 - 3TET H51 126 3.941 3.505 0.279 - 3TET H52 127 3.834 3.775 0.196 - 3TET H53 128 3.894 3.757 0.449 - 3TET H54 129 3.982 3.618 0.505 - 3TET H55 130 3.804 3.615 0.468 - 3TET H56 131 4.488 4.092 -0.037 - 3TET H57 132 4.485 4.018 -0.266 - 4TET C67 133 3.806 3.613 0.074 - 4TET O7 134 3.811 3.489 0.067 - 4TET C68 135 3.739 3.692 -0.035 - 4TET C69 136 3.633 3.638 -0.114 - 4TET C70 137 3.566 3.716 -0.207 - 4TET C71 138 3.601 3.852 -0.216 - 4TET C72 139 3.514 3.935 -0.302 - 4TET C73 140 3.459 4.065 -0.272 - 4TET C74 141 3.389 4.136 -0.372 - 4TET C75 142 3.368 4.084 -0.502 - 4TET O8 143 3.301 4.162 -0.597 - 4TET C76 144 3.266 4.113 -0.726 - 4TET C77 145 3.416 3.958 -0.530 - 4TET C78 146 3.487 3.885 -0.434 - 4TET C79 147 3.474 4.131 -0.144 - 4TET C80 148 3.501 4.270 -0.144 - 4TET C81 149 3.509 4.343 -0.026 - 4TET C82 150 3.489 4.276 0.096 - 4TET C83 151 3.466 4.133 0.099 - 4TET C84 152 3.455 4.067 -0.020 - 4TET C85 153 3.469 4.061 0.229 - 4TET N4 154 3.596 3.986 0.239 - 4TET C86 155 3.360 3.955 0.247 - 4TET C87 156 3.704 3.909 -0.135 - 4TET C88 157 3.781 3.828 -0.051 - 4TET H58 158 3.605 3.533 -0.109 - 4TET H59 159 3.489 3.664 -0.264 - 4TET H60 160 3.332 4.225 -0.347 - 4TET H61 161 3.188 4.178 -0.769 - 4TET H62 162 3.230 4.011 -0.714 - 4TET H63 163 3.357 4.111 -0.787 - 4TET H64 164 3.396 3.920 -0.629 - 4TET H65 165 3.530 3.789 -0.460 - 4TET H66 166 3.522 4.324 -0.236 - 4TET H67 167 3.530 4.450 -0.031 - 4TET H68 168 3.500 4.330 0.189 - 4TET H69 169 3.443 3.960 -0.018 - 4TET H70 170 3.455 4.130 0.312 - 4TET H71 171 3.596 3.889 0.205 - 4TET H72 172 3.364 3.872 0.174 - 4TET H73 173 3.264 4.008 0.238 - 4TET H74 174 3.369 3.908 0.345 - 4TET H75 175 3.731 4.014 -0.146 - 4TET H76 176 3.865 3.875 -0.001 - 5CAP C89 177 4.209 3.267 0.758 - 5CAP O9 178 4.206 3.188 0.641 - 5CAP H77 179 4.230 3.206 0.845 - 5CAP H78 180 4.117 3.323 0.771 - 5CAP H79 181 4.291 3.338 0.743 - 6CAP C90 182 3.778 4.387 0.372 - 6CAP C91 183 3.824 4.246 0.359 - 6CAP C92 184 3.891 4.199 0.491 - 6CAP C93 185 3.930 4.239 0.245 - 6CAP O10 186 3.703 4.169 0.328 - 6CAP C94 187 3.710 4.045 0.277 - 6CAP O11 188 3.808 3.968 0.278 - 6CAP H80 189 3.857 4.457 0.404 - 6CAP H81 190 3.705 4.385 0.453 - 6CAP H82 191 3.729 4.435 0.287 - 6CAP H83 192 3.938 4.100 0.480 - 6CAP H84 193 3.808 4.193 0.561 - 6CAP H85 194 3.970 4.269 0.517 - 6CAP H86 195 3.996 4.154 0.264 - 6CAP H87 196 3.878 4.240 0.149 - 6CAP H88 197 3.999 4.322 0.241 - 4.35959 4.35959 4.35959 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164000.0 - 197 - 1TET C1 1 4.468 3.172 0.683 - 1TET O1 2 4.449 3.291 0.708 - 1TET C2 3 4.362 3.086 0.627 - 1TET C3 4 4.235 3.141 0.604 - 1TET C4 5 4.138 3.056 0.546 - 1TET C5 6 4.166 2.929 0.499 - 1TET C6 7 4.066 2.839 0.434 - 1TET C7 8 3.995 2.872 0.309 - 1TET C8 9 3.926 2.766 0.241 - 1TET C9 10 3.925 2.638 0.295 - 1TET O2 11 3.868 2.540 0.220 - 1TET C10 12 3.745 2.573 0.149 - 1TET C11 13 3.985 2.611 0.411 - 1TET C12 14 4.060 2.707 0.477 - 1TET C13 15 3.992 3.005 0.241 - 1TET C14 16 4.112 3.080 0.225 - 1TET C15 17 4.120 3.204 0.165 - 1TET C16 18 4.000 3.261 0.131 - 1TET C17 19 3.875 3.197 0.145 - 1TET C18 20 3.874 3.065 0.198 - 1TET C19 21 3.745 3.253 0.096 - 1TET N1 22 3.765 3.317 -0.034 - 1TET C20 23 3.711 3.349 0.203 - 1TET C21 24 4.293 2.877 0.526 - 1TET C22 25 4.389 2.953 0.591 - 1TET H1 26 4.207 3.240 0.638 - 1TET H2 27 4.041 3.102 0.532 - 1TET H3 28 3.878 2.789 0.146 - 1TET H4 29 3.761 2.607 0.047 - 1TET H5 30 3.695 2.656 0.201 - 1TET H6 31 3.670 2.493 0.149 - 1TET H7 32 3.979 2.511 0.454 - 1TET H8 33 4.116 2.684 0.568 - 1TET H9 34 4.210 3.040 0.253 - 1TET H10 35 4.210 3.261 0.148 - 1TET H11 36 4.002 3.357 0.081 - 1TET H12 37 3.780 3.014 0.221 - 1TET H13 38 3.670 3.174 0.090 - 1TET H14 39 3.796 3.414 -0.023 - 1TET H15 40 3.624 3.408 0.169 - 1TET H16 41 3.790 3.424 0.220 - 1TET H17 42 3.693 3.300 0.298 - 1TET H18 43 4.327 2.781 0.485 - 1TET H19 44 4.484 2.905 0.609 - 2TET C23 45 3.729 3.272 -0.160 - 2TET O3 46 3.678 3.162 -0.170 - 2TET C24 47 3.724 3.356 -0.277 - 2TET C25 48 3.825 3.445 -0.305 - 2TET C26 49 3.826 3.516 -0.423 - 2TET C27 50 3.728 3.508 -0.511 - 2TET C28 51 3.724 3.605 -0.618 - 2TET C29 52 3.829 3.629 -0.709 - 2TET C30 53 3.811 3.739 -0.796 - 2TET C31 54 3.694 3.821 -0.799 - 2TET O4 55 3.693 3.923 -0.897 - 2TET C32 56 3.581 4.012 -0.896 - 2TET C33 57 3.592 3.780 -0.716 - 2TET C34 58 3.605 3.676 -0.624 - 2TET C35 59 3.956 3.560 -0.708 - 2TET C36 60 3.953 3.421 -0.703 - 2TET C37 61 4.072 3.350 -0.703 - 2TET C38 62 4.195 3.416 -0.699 - 2TET C39 63 4.206 3.558 -0.696 - 2TET C40 64 4.079 3.628 -0.706 - 2TET C41 65 4.338 3.628 -0.704 - 2TET N2 66 4.345 3.714 -0.580 - 2TET C42 67 4.359 3.719 -0.825 - 2TET C43 68 3.619 3.416 -0.487 - 2TET C44 69 3.619 3.340 -0.370 - 2TET H20 70 3.907 3.463 -0.236 - 2TET H21 71 3.914 3.576 -0.445 - 2TET H22 72 3.892 3.765 -0.864 - 2TET H23 73 3.490 3.960 -0.925 - 2TET H24 74 3.594 4.092 -0.970 - 2TET H25 75 3.560 4.061 -0.801 - 2TET H26 76 3.491 3.817 -0.734 - 2TET H27 77 3.519 3.653 -0.564 - 2TET H28 78 3.867 3.355 -0.702 - 2TET H29 79 4.070 3.242 -0.695 - 2TET H30 80 4.281 3.348 -0.692 - 2TET H31 81 4.073 3.736 -0.690 - 2TET H32 82 4.420 3.556 -0.699 - 2TET H33 83 4.269 3.706 -0.513 - 2TET H34 84 4.329 3.663 -0.913 - 2TET H35 85 4.463 3.750 -0.835 - 2TET H36 86 4.295 3.807 -0.813 - 2TET H37 87 3.535 3.402 -0.553 - 2TET H38 88 3.535 3.271 -0.366 - 3TET C45 89 4.461 3.778 -0.534 - 3TET O5 90 4.563 3.764 -0.603 - 3TET C46 91 4.466 3.858 -0.408 - 3TET C47 92 4.348 3.856 -0.322 - 3TET C48 93 4.353 3.920 -0.194 - 3TET C49 94 4.475 3.979 -0.150 - 3TET C50 95 4.480 4.032 -0.015 - 3TET C51 96 4.419 3.974 0.103 - 3TET C52 97 4.429 4.038 0.227 - 3TET C53 98 4.498 4.164 0.240 - 3TET O6 99 4.512 4.234 0.363 - 3TET C54 100 4.444 4.183 0.478 - 3TET C55 101 4.548 4.224 0.125 - 3TET C56 102 4.541 4.155 0.005 - 3TET C57 103 4.351 3.847 0.102 - 3TET C58 104 4.411 3.738 0.034 - 3TET C59 105 4.347 3.617 0.018 - 3TET C60 106 4.223 3.604 0.086 - 3TET C61 107 4.159 3.709 0.156 - 3TET C62 108 4.229 3.829 0.166 - 3TET C63 109 4.017 3.686 0.203 - 3TET N3 110 3.934 3.767 0.111 - 3TET C64 111 3.997 3.725 0.352 - 3TET C65 112 4.584 3.987 -0.234 - 3TET C66 113 4.584 3.923 -0.362 - 3TET H39 114 4.262 3.797 -0.351 - 3TET H40 115 4.271 3.913 -0.124 - 3TET H41 116 4.391 3.991 0.317 - 3TET H42 117 4.434 4.262 0.553 - 3TET H43 118 4.495 4.095 0.522 - 3TET H44 119 4.341 4.156 0.455 - 3TET H45 120 4.591 4.323 0.126 - 3TET H46 121 4.578 4.217 -0.076 - 3TET H47 122 4.506 3.740 -0.019 - 3TET H48 123 4.387 3.532 -0.034 - 3TET H49 124 4.180 3.505 0.074 - 3TET H50 125 4.183 3.916 0.213 - 3TET H51 126 4.000 3.579 0.209 - 3TET H52 127 3.912 3.863 0.140 - 3TET H53 128 3.994 3.834 0.366 - 3TET H54 129 4.079 3.683 0.411 - 3TET H55 130 3.903 3.679 0.385 - 3TET H56 131 4.677 4.034 -0.202 - 3TET H57 132 4.664 3.926 -0.436 - 4TET C67 133 3.859 3.711 0.009 - 4TET O7 134 3.879 3.593 -0.019 - 4TET C68 135 3.756 3.784 -0.063 - 4TET C69 136 3.677 3.720 -0.162 - 4TET C70 137 3.568 3.778 -0.224 - 4TET C71 138 3.549 3.915 -0.204 - 4TET C72 139 3.448 3.994 -0.282 - 4TET C73 140 3.348 4.076 -0.227 - 4TET C74 141 3.280 4.158 -0.315 - 4TET C75 142 3.309 4.169 -0.451 - 4TET O8 143 3.239 4.246 -0.545 - 4TET C76 144 3.161 4.351 -0.500 - 4TET C77 145 3.412 4.092 -0.502 - 4TET C78 146 3.478 3.998 -0.423 - 4TET C79 147 3.314 4.086 -0.087 - 4TET C80 148 3.304 4.215 -0.034 - 4TET C81 149 3.282 4.240 0.099 - 4TET C82 150 3.272 4.126 0.182 - 4TET C83 151 3.287 3.997 0.133 - 4TET C84 152 3.307 3.978 -0.003 - 4TET C85 153 3.283 3.884 0.234 - 4TET N4 154 3.392 3.791 0.194 - 4TET C86 155 3.161 3.795 0.228 - 4TET C87 156 3.620 3.977 -0.104 - 4TET C88 157 3.722 3.912 -0.030 - 4TET H58 158 3.690 3.616 -0.192 - 4TET H59 159 3.501 3.730 -0.294 - 4TET H60 160 3.191 4.211 -0.283 - 4TET H61 161 3.139 4.426 -0.576 - 4TET H62 162 3.206 4.398 -0.412 - 4TET H63 163 3.069 4.304 -0.461 - 4TET H64 164 3.434 4.103 -0.607 - 4TET H65 165 3.561 3.944 -0.467 - 4TET H66 166 3.311 4.301 -0.101 - 4TET H67 167 3.266 4.339 0.139 - 4TET H68 168 3.248 4.144 0.286 - 4TET H69 169 3.319 3.876 -0.038 - 4TET H70 170 3.285 3.920 0.337 - 4TET H71 171 3.431 3.805 0.101 - 4TET H72 172 3.177 3.706 0.289 - 4TET H73 173 3.147 3.764 0.124 - 4TET H74 174 3.068 3.844 0.260 - 4TET H75 175 3.592 4.081 -0.086 - 4TET H76 176 3.772 3.967 0.048 - 5CAP C89 177 4.693 3.178 0.765 - 5CAP O9 178 4.592 3.112 0.697 - 5CAP H77 179 4.675 3.186 0.873 - 5CAP H78 180 4.714 3.278 0.724 - 5CAP H79 181 4.789 3.128 0.757 - 6CAP C90 182 3.425 3.614 0.633 - 6CAP C91 183 3.510 3.649 0.511 - 6CAP C92 184 3.576 3.513 0.469 - 6CAP C93 185 3.609 3.757 0.545 - 6CAP O10 186 3.422 3.702 0.407 - 6CAP C94 187 3.475 3.726 0.283 - 6CAP O11 188 3.585 3.704 0.241 - 6CAP H80 189 3.490 3.586 0.717 - 6CAP H81 190 3.348 3.538 0.616 - 6CAP H82 191 3.374 3.704 0.669 - 6CAP H83 192 3.677 3.529 0.430 - 6CAP H84 193 3.511 3.460 0.399 - 6CAP H85 194 3.609 3.461 0.559 - 6CAP H86 195 3.561 3.830 0.612 - 6CAP H87 196 3.693 3.705 0.591 - 6CAP H88 197 3.655 3.810 0.461 - 4.33731 4.33731 4.33731 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170000.0 - 197 - 1TET C1 1 3.926 2.988 0.701 - 1TET O1 2 3.836 2.942 0.773 - 1TET C2 3 3.966 2.903 0.588 - 1TET C3 4 3.880 2.798 0.539 - 1TET C4 5 3.933 2.710 0.447 - 1TET C5 6 4.058 2.729 0.385 - 1TET C6 7 4.104 2.641 0.273 - 1TET C7 8 4.144 2.698 0.145 - 1TET C8 9 4.212 2.615 0.056 - 1TET C9 10 4.231 2.474 0.079 - 1TET O2 11 4.293 2.390 -0.012 - 1TET C10 12 4.268 2.419 -0.154 - 1TET C11 13 4.174 2.420 0.193 - 1TET C12 14 4.114 2.502 0.295 - 1TET C13 15 4.131 2.840 0.106 - 1TET C14 16 4.236 2.912 0.054 - 1TET C15 17 4.229 3.046 0.037 - 1TET C16 18 4.112 3.110 0.060 - 1TET C17 19 3.995 3.037 0.095 - 1TET C18 20 4.012 2.900 0.127 - 1TET C19 21 3.860 3.100 0.114 - 1TET N1 22 3.826 3.191 0.006 - 1TET C20 23 3.862 3.185 0.243 - 1TET C21 24 4.131 2.841 0.430 - 1TET C22 25 4.095 2.927 0.531 - 1TET H1 26 3.782 2.789 0.585 - 1TET H2 27 3.868 2.625 0.425 - 1TET H3 28 4.239 2.656 -0.042 - 1TET H4 29 4.290 2.331 -0.216 - 1TET H5 30 4.324 2.508 -0.186 - 1TET H6 31 4.161 2.436 -0.165 - 1TET H7 32 4.186 2.312 0.198 - 1TET H8 33 4.084 2.460 0.392 - 1TET H9 34 4.323 2.852 0.031 - 1TET H10 35 4.322 3.098 0.012 - 1TET H11 36 4.094 3.218 0.049 - 1TET H12 37 3.924 2.847 0.162 - 1TET H13 38 3.783 3.025 0.132 - 1TET H14 39 3.844 3.290 0.021 - 1TET H15 40 3.764 3.233 0.253 - 1TET H16 41 3.933 3.268 0.242 - 1TET H17 42 3.883 3.117 0.326 - 1TET H18 43 4.226 2.856 0.380 - 1TET H19 44 4.165 3.005 0.560 - 2TET C23 45 3.766 3.149 -0.109 - 2TET O3 46 3.725 3.031 -0.111 - 2TET C24 47 3.729 3.241 -0.213 - 2TET C25 48 3.788 3.362 -0.221 - 2TET C26 49 3.753 3.450 -0.330 - 2TET C27 50 3.659 3.406 -0.430 - 2TET C28 51 3.616 3.496 -0.540 - 2TET C29 52 3.698 3.566 -0.632 - 2TET C30 53 3.640 3.641 -0.737 - 2TET C31 54 3.499 3.644 -0.758 - 2TET O4 55 3.435 3.709 -0.858 - 2TET C32 56 3.507 3.774 -0.964 - 2TET C33 57 3.415 3.584 -0.654 - 2TET C34 58 3.477 3.518 -0.546 - 2TET C35 59 3.846 3.565 -0.630 - 2TET C36 60 3.914 3.443 -0.638 - 2TET C37 61 4.049 3.436 -0.643 - 2TET C38 62 4.125 3.557 -0.646 - 2TET C39 63 4.061 3.683 -0.642 - 2TET C40 64 3.921 3.680 -0.632 - 2TET C41 65 4.141 3.807 -0.650 - 2TET N2 66 4.134 3.877 -0.522 - 2TET C42 67 4.092 3.901 -0.762 - 2TET C43 68 3.602 3.279 -0.421 - 2TET C44 69 3.637 3.199 -0.315 - 2TET H20 70 3.867 3.395 -0.153 - 2TET H21 71 3.811 3.541 -0.343 - 2TET H22 72 3.702 3.695 -0.808 - 2TET H23 73 3.571 3.702 -1.019 - 2TET H24 74 3.565 3.862 -0.936 - 2TET H25 75 3.435 3.812 -1.038 - 2TET H26 76 3.307 3.583 -0.650 - 2TET H27 77 3.412 3.461 -0.479 - 2TET H28 78 3.850 3.357 -0.652 - 2TET H29 79 4.098 3.339 -0.655 - 2TET H30 80 4.233 3.555 -0.641 - 2TET H31 81 3.871 3.776 -0.637 - 2TET H32 82 4.246 3.781 -0.661 - 2TET H33 83 4.065 3.840 -0.458 - 2TET H34 84 4.104 3.848 -0.857 - 2TET H35 85 4.147 3.996 -0.754 - 2TET H36 86 3.990 3.940 -0.753 - 2TET H37 87 3.520 3.245 -0.484 - 2TET H38 88 3.600 3.099 -0.297 - 3TET C45 89 4.245 3.942 -0.465 - 3TET O5 90 4.341 3.975 -0.532 - 3TET C46 91 4.251 3.964 -0.313 - 3TET C47 92 4.135 3.970 -0.235 - 3TET C48 93 4.143 4.007 -0.101 - 3TET C49 94 4.268 4.030 -0.038 - 3TET C50 95 4.267 4.082 0.098 - 3TET C51 96 4.259 3.995 0.214 - 3TET C52 97 4.270 4.050 0.340 - 3TET C53 98 4.283 4.190 0.367 - 3TET O6 99 4.285 4.239 0.493 - 3TET C54 100 4.266 4.378 0.512 - 3TET C55 101 4.293 4.271 0.254 - 3TET C56 102 4.299 4.219 0.119 - 3TET C57 103 4.251 3.852 0.205 - 3TET C58 104 4.352 3.777 0.143 - 3TET C59 105 4.341 3.639 0.148 - 3TET C60 106 4.227 3.575 0.191 - 3TET C61 107 4.122 3.645 0.251 - 3TET C62 108 4.139 3.786 0.268 - 3TET C63 109 3.999 3.579 0.305 - 3TET N3 110 3.890 3.648 0.241 - 3TET C64 111 3.983 3.575 0.454 - 3TET C65 112 4.383 4.030 -0.125 - 3TET C66 113 4.379 3.993 -0.257 - 3TET H39 114 4.038 3.950 -0.279 - 3TET H40 115 4.052 4.019 -0.043 - 3TET H41 116 4.260 3.978 0.420 - 3TET H42 117 4.350 4.436 0.471 - 3TET H43 118 4.258 4.402 0.618 - 3TET H44 119 4.171 4.414 0.472 - 3TET H45 120 4.312 4.377 0.263 - 3TET H46 121 4.314 4.287 0.037 - 3TET H47 122 4.439 3.833 0.110 - 3TET H48 123 4.419 3.581 0.099 - 3TET H49 124 4.207 3.469 0.178 - 3TET H50 125 4.069 3.850 0.320 - 3TET H51 126 3.994 3.477 0.267 - 3TET H52 127 3.886 3.748 0.255 - 3TET H53 128 3.903 3.505 0.478 - 3TET H54 129 3.961 3.675 0.492 - 3TET H55 130 4.078 3.550 0.502 - 3TET H56 131 4.474 4.071 -0.083 - 3TET H57 132 4.468 3.992 -0.317 - 4TET C67 133 3.812 3.593 0.136 - 4TET O7 134 3.822 3.474 0.108 - 4TET C68 135 3.752 3.683 0.042 - 4TET C69 136 3.641 3.631 -0.028 - 4TET C70 137 3.572 3.716 -0.118 - 4TET C71 138 3.621 3.843 -0.156 - 4TET C72 139 3.548 3.916 -0.268 - 4TET C73 140 3.511 4.052 -0.259 - 4TET C74 141 3.455 4.113 -0.368 - 4TET C75 142 3.440 4.050 -0.490 - 4TET O8 143 3.380 4.121 -0.588 - 4TET C76 144 3.309 4.051 -0.692 - 4TET C77 145 3.486 3.922 -0.498 - 4TET C78 146 3.539 3.852 -0.389 - 4TET C79 147 3.525 4.129 -0.129 - 4TET C80 148 3.584 4.258 -0.127 - 4TET C81 149 3.606 4.332 -0.013 - 4TET C82 150 3.569 4.286 0.110 - 4TET C83 151 3.517 4.155 0.118 - 4TET C84 152 3.490 4.080 -0.003 - 4TET C85 153 3.479 4.103 0.255 - 4TET N4 154 3.574 3.991 0.280 - 4TET C86 155 3.336 4.057 0.251 - 4TET C87 156 3.734 3.892 -0.083 - 4TET C88 157 3.788 3.818 0.023 - 4TET H58 158 3.613 3.528 -0.009 - 4TET H59 159 3.486 3.677 -0.171 - 4TET H60 160 3.421 4.216 -0.367 - 4TET H61 161 3.225 3.999 -0.647 - 4TET H62 162 3.380 3.981 -0.739 - 4TET H63 163 3.258 4.121 -0.759 - 4TET H64 164 3.477 3.861 -0.587 - 4TET H65 165 3.573 3.749 -0.394 - 4TET H66 166 3.620 4.298 -0.221 - 4TET H67 167 3.658 4.427 -0.020 - 4TET H68 168 3.593 4.340 0.202 - 4TET H69 169 3.439 3.983 0.001 - 4TET H70 170 3.488 4.177 0.333 - 4TET H71 171 3.578 3.909 0.219 - 4TET H72 172 3.271 4.122 0.192 - 4TET H73 173 3.298 4.054 0.354 - 4TET H74 174 3.323 3.960 0.202 - 4TET H75 175 3.764 3.996 -0.090 - 4TET H76 176 3.866 3.860 0.085 - 5CAP C89 177 3.941 3.179 0.841 - 5CAP O9 178 3.986 3.118 0.721 - 5CAP H77 179 3.987 3.279 0.848 - 5CAP H78 180 3.968 3.125 0.933 - 5CAP H79 181 3.835 3.199 0.826 - 6CAP C90 182 3.856 4.334 0.436 - 6CAP C91 183 3.858 4.187 0.398 - 6CAP C92 184 3.940 4.111 0.503 - 6CAP C93 185 3.933 4.186 0.263 - 6CAP O10 186 3.722 4.143 0.375 - 6CAP C94 187 3.706 4.018 0.318 - 6CAP O11 188 3.794 3.928 0.319 - 6CAP H80 189 3.794 4.346 0.526 - 6CAP H81 190 3.813 4.401 0.362 - 6CAP H82 191 3.956 4.373 0.455 - 6CAP H83 192 3.869 4.112 0.586 - 6CAP H84 193 4.030 4.162 0.536 - 6CAP H85 194 3.960 4.008 0.473 - 6CAP H86 195 3.962 4.083 0.239 - 6CAP H87 196 3.870 4.221 0.180 - 6CAP H88 197 4.025 4.247 0.263 - 4.34301 4.34301 4.34301 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172000.0 - 197 - 1TET C1 1 3.881 2.759 0.669 - 1TET O1 2 3.795 2.674 0.705 - 1TET C2 3 3.950 2.742 0.543 - 1TET C3 4 3.925 2.636 0.454 - 1TET C4 5 4.001 2.613 0.337 - 1TET C5 6 4.096 2.714 0.295 - 1TET C6 7 4.168 2.710 0.170 - 1TET C7 8 4.191 2.826 0.086 - 1TET C8 9 4.286 2.813 -0.022 - 1TET C9 10 4.345 2.694 -0.056 - 1TET O2 11 4.425 2.680 -0.159 - 1TET C10 12 4.526 2.580 -0.153 - 1TET C11 13 4.320 2.585 0.031 - 1TET C12 14 4.241 2.593 0.145 - 1TET C13 15 4.122 2.956 0.100 - 1TET C14 16 4.210 3.071 0.095 - 1TET C15 17 4.160 3.204 0.106 - 1TET C16 18 4.021 3.216 0.112 - 1TET C17 19 3.936 3.108 0.139 - 1TET C18 20 3.986 2.978 0.127 - 1TET C19 21 3.787 3.133 0.174 - 1TET N1 22 3.724 3.206 0.067 - 1TET C20 23 3.760 3.196 0.306 - 1TET C21 24 4.116 2.816 0.388 - 1TET C22 25 4.047 2.836 0.502 - 1TET H1 26 3.845 2.566 0.479 - 1TET H2 27 3.974 2.528 0.276 - 1TET H3 28 4.314 2.896 -0.084 - 1TET H4 29 4.571 2.576 -0.054 - 1TET H5 30 4.605 2.602 -0.227 - 1TET H6 31 4.482 2.484 -0.180 - 1TET H7 32 4.370 2.492 0.008 - 1TET H8 33 4.212 2.511 0.208 - 1TET H9 34 4.316 3.060 0.074 - 1TET H10 35 4.233 3.284 0.098 - 1TET H11 36 3.977 3.314 0.107 - 1TET H12 37 3.914 2.898 0.142 - 1TET H13 38 3.742 3.033 0.176 - 1TET H14 39 3.730 3.308 0.063 - 1TET H15 40 3.651 3.207 0.313 - 1TET H16 41 3.809 3.293 0.314 - 1TET H17 42 3.799 3.132 0.387 - 1TET H18 43 4.187 2.896 0.373 - 1TET H19 44 4.077 2.921 0.562 - 2TET C23 45 3.660 3.154 -0.041 - 2TET O3 46 3.634 3.034 -0.051 - 2TET C24 47 3.631 3.233 -0.163 - 2TET C25 48 3.698 3.353 -0.191 - 2TET C26 49 3.678 3.432 -0.303 - 2TET C27 50 3.584 3.389 -0.400 - 2TET C28 51 3.566 3.475 -0.516 - 2TET C29 52 3.669 3.520 -0.599 - 2TET C30 53 3.632 3.598 -0.711 - 2TET C31 54 3.500 3.636 -0.744 - 2TET O4 55 3.456 3.704 -0.853 - 2TET C32 56 3.556 3.771 -0.928 - 2TET C33 57 3.403 3.580 -0.662 - 2TET C34 58 3.433 3.501 -0.550 - 2TET C35 59 3.804 3.499 -0.568 - 2TET C36 60 3.848 3.370 -0.549 - 2TET C37 61 3.979 3.337 -0.539 - 2TET C38 62 4.078 3.437 -0.545 - 2TET C39 63 4.040 3.571 -0.566 - 2TET C40 64 3.899 3.599 -0.576 - 2TET C41 65 4.138 3.684 -0.581 - 2TET N2 66 4.152 3.758 -0.455 - 2TET C42 67 4.108 3.782 -0.688 - 2TET C43 68 3.510 3.271 -0.374 - 2TET C44 69 3.535 3.194 -0.259 - 2TET H20 70 3.773 3.392 -0.123 - 2TET H21 71 3.720 3.532 -0.313 - 2TET H22 72 3.709 3.630 -0.782 - 2TET H23 73 3.613 3.844 -0.872 - 2TET H24 74 3.500 3.823 -1.006 - 2TET H25 75 3.616 3.698 -0.983 - 2TET H26 76 3.298 3.598 -0.682 - 2TET H27 77 3.354 3.470 -0.483 - 2TET H28 78 3.774 3.291 -0.549 - 2TET H29 79 4.008 3.234 -0.521 - 2TET H30 80 4.186 3.424 -0.541 - 2TET H31 81 3.865 3.700 -0.594 - 2TET H32 82 4.230 3.635 -0.615 - 2TET H33 83 4.072 3.813 -0.425 - 2TET H34 84 4.011 3.829 -0.670 - 2TET H35 85 4.104 3.739 -0.788 - 2TET H36 86 4.184 3.860 -0.693 - 2TET H37 87 3.434 3.241 -0.445 - 2TET H38 88 3.482 3.099 -0.251 - 3TET C45 89 4.258 3.736 -0.369 - 3TET O5 90 4.343 3.660 -0.410 - 3TET C46 91 4.275 3.809 -0.238 - 3TET C47 92 4.181 3.905 -0.203 - 3TET C48 93 4.201 3.989 -0.086 - 3TET C49 94 4.308 3.968 -0.005 - 3TET C50 95 4.321 4.049 0.123 - 3TET C51 96 4.306 3.992 0.250 - 3TET C52 97 4.333 4.072 0.362 - 3TET C53 98 4.371 4.208 0.352 - 3TET O6 99 4.378 4.273 0.468 - 3TET C54 100 4.373 4.419 0.463 - 3TET C55 101 4.396 4.256 0.223 - 3TET C56 102 4.376 4.179 0.108 - 3TET C57 103 4.275 3.849 0.272 - 3TET C58 104 4.371 3.767 0.328 - 3TET C59 105 4.338 3.635 0.362 - 3TET C60 106 4.204 3.592 0.334 - 3TET C61 107 4.109 3.670 0.275 - 3TET C62 108 4.140 3.808 0.252 - 3TET C63 109 3.971 3.612 0.263 - 3TET N3 110 3.892 3.683 0.165 - 3TET C64 111 3.900 3.613 0.401 - 3TET C65 112 4.397 3.866 -0.031 - 3TET C66 113 4.387 3.798 -0.156 - 3TET H39 114 4.092 3.919 -0.263 - 3TET H40 115 4.120 4.057 -0.068 - 3TET H41 116 4.312 4.029 0.459 - 3TET H42 117 4.286 4.457 0.409 - 3TET H43 118 4.460 4.465 0.414 - 3TET H44 119 4.372 4.455 0.567 - 3TET H45 120 4.434 4.357 0.210 - 3TET H46 121 4.402 4.220 0.010 - 3TET H47 122 4.474 3.800 0.343 - 3TET H48 123 4.401 3.562 0.411 - 3TET H49 124 4.179 3.489 0.358 - 3TET H50 125 4.066 3.884 0.228 - 3TET H51 126 3.985 3.511 0.226 - 3TET H52 127 3.904 3.784 0.148 - 3TET H53 128 3.822 3.535 0.403 - 3TET H54 129 3.853 3.710 0.418 - 3TET H55 130 3.967 3.593 0.483 - 3TET H56 131 4.483 3.858 0.035 - 3TET H57 132 4.464 3.724 -0.178 - 4TET C67 133 3.796 3.626 0.087 - 4TET O7 134 3.762 3.510 0.111 - 4TET C68 135 3.736 3.698 -0.025 - 4TET C69 136 3.618 3.658 -0.078 - 4TET C70 137 3.546 3.734 -0.170 - 4TET C71 138 3.597 3.851 -0.226 - 4TET C72 139 3.524 3.933 -0.326 - 4TET C73 140 3.497 4.069 -0.312 - 4TET C74 141 3.415 4.131 -0.406 - 4TET C75 142 3.358 4.062 -0.514 - 4TET O8 143 3.279 4.120 -0.605 - 4TET C76 144 3.183 4.222 -0.569 - 4TET C77 145 3.393 3.930 -0.537 - 4TET C78 146 3.468 3.863 -0.434 - 4TET C79 147 3.543 4.150 -0.201 - 4TET C80 148 3.614 4.265 -0.221 - 4TET C81 149 3.662 4.338 -0.114 - 4TET C82 150 3.621 4.304 0.017 - 4TET C83 151 3.546 4.190 0.040 - 4TET C84 152 3.501 4.117 -0.067 - 4TET C85 153 3.516 4.161 0.189 - 4TET N4 154 3.608 4.052 0.225 - 4TET C86 155 3.372 4.115 0.204 - 4TET C87 156 3.721 3.896 -0.166 - 4TET C88 157 3.785 3.825 -0.064 - 4TET H58 158 3.566 3.565 -0.059 - 4TET H59 159 3.449 3.699 -0.202 - 4TET H60 160 3.393 4.236 -0.391 - 4TET H61 161 3.142 4.281 -0.653 - 4TET H62 162 3.222 4.296 -0.500 - 4TET H63 163 3.101 4.171 -0.519 - 4TET H64 164 3.350 3.879 -0.622 - 4TET H65 165 3.494 3.757 -0.441 - 4TET H66 166 3.631 4.296 -0.324 - 4TET H67 167 3.740 4.413 -0.130 - 4TET H68 168 3.648 4.357 0.107 - 4TET H69 169 3.439 4.030 -0.053 - 4TET H70 170 3.541 4.247 0.252 - 4TET H71 171 3.597 3.968 0.168 - 4TET H72 172 3.305 4.172 0.139 - 4TET H73 173 3.346 4.125 0.310 - 4TET H74 174 3.357 4.011 0.172 - 4TET H75 175 3.758 3.992 -0.200 - 4TET H76 176 3.876 3.871 -0.025 - 5CAP C89 177 3.843 2.896 0.866 - 5CAP O9 178 3.912 2.873 0.740 - 5CAP H77 179 3.827 2.803 0.923 - 5CAP H78 180 3.744 2.935 0.843 - 5CAP H79 181 3.894 2.976 0.920 - 6CAP C90 182 3.897 4.386 0.404 - 6CAP C91 183 3.905 4.241 0.344 - 6CAP C92 184 3.962 4.157 0.460 - 6CAP C93 185 3.996 4.235 0.228 - 6CAP O10 186 3.770 4.212 0.296 - 6CAP C94 187 3.738 4.085 0.260 - 6CAP O11 188 3.810 3.986 0.258 - 6CAP H80 189 3.841 4.450 0.336 - 6CAP H81 190 3.996 4.427 0.422 - 6CAP H82 191 3.847 4.382 0.502 - 6CAP H83 192 3.980 4.056 0.420 - 6CAP H84 193 3.890 4.155 0.542 - 6CAP H85 194 4.056 4.200 0.497 - 6CAP H86 195 4.095 4.273 0.254 - 6CAP H87 196 4.005 4.131 0.195 - 6CAP H88 197 3.955 4.294 0.146 - 4.34182 4.34182 4.34182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178000.0 - 197 - 1TET C1 1 4.486 3.003 0.650 - 1TET O1 2 4.435 3.096 0.710 - 1TET C2 3 4.402 2.925 0.553 - 1TET C3 4 4.261 2.944 0.546 - 1TET C4 5 4.185 2.875 0.450 - 1TET C5 6 4.241 2.781 0.361 - 1TET C6 7 4.152 2.719 0.267 - 1TET C7 8 4.057 2.779 0.185 - 1TET C8 9 3.976 2.695 0.105 - 1TET C9 10 4.002 2.552 0.093 - 1TET O2 11 3.937 2.484 -0.007 - 1TET C10 12 3.935 2.336 -0.003 - 1TET C11 13 4.102 2.497 0.170 - 1TET C12 14 4.168 2.578 0.261 - 1TET C13 15 4.031 2.921 0.187 - 1TET C14 16 4.138 3.015 0.166 - 1TET C15 17 4.120 3.152 0.157 - 1TET C16 18 3.985 3.198 0.173 - 1TET C17 19 3.879 3.111 0.181 - 1TET C18 20 3.900 2.973 0.187 - 1TET C19 21 3.735 3.161 0.159 - 1TET N1 22 3.722 3.227 0.026 - 1TET C20 23 3.694 3.256 0.273 - 1TET C21 24 4.384 2.762 0.370 - 1TET C22 25 4.464 2.833 0.466 - 1TET H1 26 4.217 3.023 0.605 - 1TET H2 27 4.079 2.901 0.455 - 1TET H3 28 3.909 2.751 0.040 - 1TET H4 29 4.037 2.296 -0.003 - 1TET H5 30 3.880 2.299 -0.091 - 1TET H6 31 3.888 2.297 0.087 - 1TET H7 32 4.120 2.390 0.174 - 1TET H8 33 4.235 2.531 0.332 - 1TET H9 34 4.241 2.980 0.164 - 1TET H10 35 4.198 3.226 0.148 - 1TET H11 36 3.963 3.303 0.157 - 1TET H12 37 3.817 2.902 0.187 - 1TET H13 38 3.664 3.078 0.174 - 1TET H14 39 3.748 3.325 0.019 - 1TET H15 40 3.769 3.335 0.285 - 1TET H16 41 3.699 3.201 0.367 - 1TET H17 42 3.597 3.303 0.253 - 1TET H18 43 4.423 2.689 0.299 - 1TET H19 44 4.572 2.824 0.468 - 2TET C23 45 3.678 3.170 -0.088 - 2TET O3 46 3.638 3.055 -0.085 - 2TET C24 47 3.669 3.251 -0.207 - 2TET C25 48 3.750 3.361 -0.231 - 2TET C26 49 3.732 3.452 -0.333 - 2TET C27 50 3.631 3.434 -0.430 - 2TET C28 51 3.601 3.532 -0.539 - 2TET C29 52 3.702 3.583 -0.622 - 2TET C30 53 3.672 3.669 -0.726 - 2TET C31 54 3.545 3.716 -0.745 - 2TET O4 55 3.530 3.806 -0.841 - 2TET C32 56 3.401 3.849 -0.883 - 2TET C33 57 3.438 3.658 -0.667 - 2TET C34 58 3.468 3.564 -0.566 - 2TET C35 59 3.846 3.550 -0.607 - 2TET C36 60 3.883 3.410 -0.616 - 2TET C37 61 4.022 3.375 -0.629 - 2TET C38 62 4.118 3.482 -0.626 - 2TET C39 63 4.079 3.615 -0.625 - 2TET C40 64 3.948 3.647 -0.617 - 2TET C41 65 4.180 3.728 -0.623 - 2TET N2 66 4.185 3.805 -0.494 - 2TET C42 67 4.161 3.822 -0.743 - 2TET C43 68 3.549 3.321 -0.412 - 2TET C44 69 3.564 3.236 -0.299 - 2TET H20 70 3.837 3.389 -0.172 - 2TET H21 71 3.797 3.538 -0.336 - 2TET H22 72 3.753 3.696 -0.793 - 2TET H23 73 3.358 3.780 -0.958 - 2TET H24 74 3.408 3.941 -0.943 - 2TET H25 75 3.325 3.868 -0.807 - 2TET H26 76 3.335 3.686 -0.689 - 2TET H27 77 3.384 3.521 -0.512 - 2TET H28 78 3.807 3.334 -0.627 - 2TET H29 79 4.059 3.275 -0.647 - 2TET H30 80 4.224 3.460 -0.640 - 2TET H31 81 3.919 3.749 -0.597 - 2TET H32 82 4.277 3.677 -0.636 - 2TET H33 83 4.105 3.797 -0.431 - 2TET H34 84 4.256 3.872 -0.764 - 2TET H35 85 4.081 3.894 -0.722 - 2TET H36 86 4.133 3.760 -0.829 - 2TET H37 87 3.471 3.297 -0.483 - 2TET H38 88 3.488 3.161 -0.281 - 3TET C45 89 4.301 3.861 -0.439 - 3TET O5 90 4.404 3.854 -0.507 - 3TET C46 91 4.321 3.894 -0.294 - 3TET C47 92 4.208 3.912 -0.209 - 3TET C48 93 4.228 3.958 -0.084 - 3TET C49 94 4.362 3.977 -0.035 - 3TET C50 95 4.381 4.032 0.097 - 3TET C51 96 4.328 3.969 0.209 - 3TET C52 97 4.319 4.030 0.330 - 3TET C53 98 4.380 4.153 0.347 - 3TET O6 99 4.385 4.210 0.471 - 3TET C54 100 4.452 4.331 0.502 - 3TET C55 101 4.442 4.216 0.236 - 3TET C56 102 4.437 4.156 0.116 - 3TET C57 103 4.269 3.839 0.200 - 3TET C58 104 4.346 3.728 0.157 - 3TET C59 105 4.301 3.599 0.172 - 3TET C60 106 4.181 3.571 0.224 - 3TET C61 107 4.092 3.673 0.258 - 3TET C62 108 4.138 3.806 0.251 - 3TET C63 109 3.941 3.647 0.306 - 3TET N3 110 3.854 3.712 0.207 - 3TET C64 111 3.914 3.704 0.441 - 3TET C65 112 4.473 3.953 -0.118 - 3TET C66 113 4.448 3.911 -0.245 - 3TET H39 114 4.109 3.879 -0.238 - 3TET H40 115 4.143 3.964 -0.017 - 3TET H41 116 4.277 3.987 0.419 - 3TET H42 117 4.435 4.366 0.605 - 3TET H43 118 4.421 4.413 0.437 - 3TET H44 119 4.558 4.326 0.475 - 3TET H45 120 4.491 4.311 0.248 - 3TET H46 121 4.471 4.216 0.032 - 3TET H47 122 4.436 3.747 0.100 - 3TET H48 123 4.363 3.514 0.142 - 3TET H49 124 4.156 3.465 0.229 - 3TET H50 125 4.070 3.885 0.277 - 3TET H51 126 3.921 3.539 0.307 - 3TET H52 127 3.814 3.802 0.234 - 3TET H53 128 3.822 3.661 0.483 - 3TET H54 129 3.898 3.811 0.429 - 3TET H55 130 3.996 3.681 0.510 - 3TET H56 131 4.575 3.965 -0.081 - 3TET H57 132 4.536 3.893 -0.307 - 4TET C67 133 3.797 3.655 0.099 - 4TET O7 134 3.798 3.531 0.077 - 4TET C68 135 3.733 3.750 -0.001 - 4TET C69 136 3.656 3.692 -0.112 - 4TET C70 137 3.600 3.766 -0.219 - 4TET C71 138 3.626 3.903 -0.217 - 4TET C72 139 3.577 3.984 -0.333 - 4TET C73 140 3.520 4.113 -0.325 - 4TET C74 141 3.497 4.185 -0.447 - 4TET C75 142 3.528 4.130 -0.571 - 4TET O8 143 3.501 4.215 -0.672 - 4TET C76 144 3.575 4.185 -0.793 - 4TET C77 145 3.582 4.005 -0.581 - 4TET C78 146 3.606 3.931 -0.465 - 4TET C79 147 3.490 4.181 -0.190 - 4TET C80 148 3.543 4.312 -0.158 - 4TET C81 149 3.524 4.367 -0.029 - 4TET C82 150 3.450 4.288 0.058 - 4TET C83 151 3.399 4.160 0.031 - 4TET C84 152 3.417 4.109 -0.094 - 4TET C85 153 3.327 4.074 0.137 - 4TET N4 154 3.416 3.959 0.167 - 4TET C86 155 3.187 4.041 0.092 - 4TET C87 156 3.699 3.962 -0.113 - 4TET C88 157 3.748 3.888 -0.002 - 4TET H58 158 3.627 3.588 -0.116 - 4TET H59 159 3.542 3.719 -0.297 - 4TET H60 160 3.455 4.285 -0.441 - 4TET H61 161 3.681 4.174 -0.766 - 4TET H62 162 3.562 4.263 -0.868 - 4TET H63 163 3.548 4.086 -0.830 - 4TET H64 164 3.611 3.964 -0.677 - 4TET H65 165 3.647 3.833 -0.486 - 4TET H66 166 3.602 4.358 -0.236 - 4TET H67 167 3.579 4.457 -0.001 - 4TET H68 168 3.444 4.325 0.161 - 4TET H69 169 3.381 4.010 -0.115 - 4TET H70 170 3.317 4.128 0.231 - 4TET H71 171 3.427 3.880 0.102 - 4TET H72 172 3.130 4.009 0.180 - 4TET H73 173 3.178 3.966 0.012 - 4TET H74 174 3.135 4.131 0.058 - 4TET H75 175 3.712 4.070 -0.114 - 4TET H76 176 3.802 3.947 0.071 - 5CAP C89 177 4.694 3.025 0.756 - 5CAP O9 178 4.606 2.948 0.674 - 5CAP H77 179 4.723 3.114 0.701 - 5CAP H78 180 4.783 2.968 0.784 - 5CAP H79 181 4.640 3.053 0.846 - 6CAP C90 182 3.528 4.125 0.570 - 6CAP C91 183 3.579 4.018 0.479 - 6CAP C92 184 3.580 3.889 0.558 - 6CAP C93 185 3.724 4.048 0.444 - 6CAP O10 186 3.488 4.024 0.368 - 6CAP C94 187 3.504 3.947 0.267 - 6CAP O11 188 3.571 3.846 0.259 - 6CAP H80 189 3.436 4.089 0.617 - 6CAP H81 190 3.504 4.216 0.515 - 6CAP H82 191 3.596 4.151 0.651 - 6CAP H83 192 3.627 3.812 0.497 - 6CAP H84 193 3.477 3.862 0.585 - 6CAP H85 194 3.637 3.898 0.651 - 6CAP H86 195 3.762 3.980 0.368 - 6CAP H87 196 3.728 4.148 0.401 - 6CAP H88 197 3.792 4.056 0.530 - 4.35521 4.35521 4.35521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190000.0 - 197 - 1TET C1 1 3.864 2.684 0.648 - 1TET O1 2 3.776 2.599 0.678 - 1TET C2 3 3.926 2.681 0.514 - 1TET C3 4 3.887 2.582 0.421 - 1TET C4 5 3.934 2.577 0.295 - 1TET C5 6 4.034 2.667 0.254 - 1TET C6 7 4.093 2.660 0.116 - 1TET C7 8 4.110 2.772 0.032 - 1TET C8 9 4.161 2.761 -0.096 - 1TET C9 10 4.207 2.631 -0.146 - 1TET O2 11 4.273 2.624 -0.265 - 1TET C10 12 4.354 2.507 -0.275 - 1TET C11 13 4.173 2.516 -0.068 - 1TET C12 14 4.122 2.538 0.059 - 1TET C13 15 4.076 2.910 0.079 - 1TET C14 16 4.177 3.006 0.059 - 1TET C15 17 4.150 3.140 0.091 - 1TET C16 18 4.026 3.179 0.134 - 1TET C17 19 3.924 3.087 0.153 - 1TET C18 20 3.949 2.951 0.131 - 1TET C19 21 3.793 3.138 0.198 - 1TET N1 22 3.741 3.228 0.093 - 1TET C20 23 3.798 3.203 0.338 - 1TET C21 24 4.085 2.758 0.351 - 1TET C22 25 4.033 2.763 0.480 - 1TET H1 26 3.811 2.514 0.456 - 1TET H2 27 3.914 2.495 0.227 - 1TET H3 28 4.170 2.846 -0.163 - 1TET H4 29 4.392 2.467 -0.181 - 1TET H5 30 4.444 2.538 -0.329 - 1TET H6 31 4.305 2.424 -0.328 - 1TET H7 32 4.183 2.414 -0.101 - 1TET H8 33 4.112 2.450 0.122 - 1TET H9 34 4.274 2.968 0.030 - 1TET H10 35 4.232 3.211 0.083 - 1TET H11 36 4.005 3.282 0.160 - 1TET H12 37 3.875 2.874 0.153 - 1TET H13 38 3.732 3.049 0.210 - 1TET H14 39 3.795 3.313 0.077 - 1TET H15 40 3.854 3.297 0.335 - 1TET H16 41 3.859 3.138 0.402 - 1TET H17 42 3.696 3.220 0.371 - 1TET H18 43 4.172 2.821 0.333 - 1TET H19 44 4.064 2.844 0.545 - 2TET C23 45 3.646 3.191 -0.003 - 2TET O3 46 3.596 3.078 0.005 - 2TET C24 47 3.628 3.272 -0.118 - 2TET C25 48 3.708 3.386 -0.144 - 2TET C26 49 3.693 3.465 -0.261 - 2TET C27 50 3.611 3.413 -0.369 - 2TET C28 51 3.601 3.483 -0.504 - 2TET C29 52 3.712 3.527 -0.587 - 2TET C30 53 3.688 3.589 -0.712 - 2TET C31 54 3.561 3.610 -0.761 - 2TET O4 55 3.532 3.672 -0.880 - 2TET C32 56 3.630 3.704 -0.975 - 2TET C33 57 3.456 3.576 -0.681 - 2TET C34 58 3.477 3.505 -0.559 - 2TET C35 59 3.852 3.503 -0.548 - 2TET C36 60 3.892 3.375 -0.499 - 2TET C37 61 4.024 3.348 -0.478 - 2TET C38 62 4.122 3.443 -0.508 - 2TET C39 63 4.082 3.571 -0.555 - 2TET C40 64 3.945 3.602 -0.562 - 2TET C41 65 4.189 3.674 -0.581 - 2TET N2 66 4.188 3.769 -0.468 - 2TET C42 67 4.161 3.748 -0.716 - 2TET C43 68 3.542 3.293 -0.345 - 2TET C44 69 3.553 3.227 -0.224 - 2TET H20 70 3.788 3.406 -0.075 - 2TET H21 71 3.741 3.561 -0.280 - 2TET H22 72 3.775 3.613 -0.774 - 2TET H23 73 3.717 3.744 -0.923 - 2TET H24 74 3.593 3.776 -1.048 - 2TET H25 75 3.660 3.612 -1.027 - 2TET H26 76 3.355 3.589 -0.721 - 2TET H27 77 3.394 3.473 -0.496 - 2TET H28 78 3.830 3.290 -0.476 - 2TET H29 79 4.050 3.251 -0.439 - 2TET H30 80 4.230 3.426 -0.504 - 2TET H31 81 3.909 3.695 -0.603 - 2TET H32 82 4.287 3.627 -0.590 - 2TET H33 83 4.112 3.778 -0.402 - 2TET H34 84 4.116 3.694 -0.800 - 2TET H35 85 4.255 3.799 -0.743 - 2TET H36 86 4.089 3.829 -0.698 - 2TET H37 87 3.483 3.247 -0.423 - 2TET H38 88 3.501 3.132 -0.213 - 3TET C45 89 4.295 3.849 -0.425 - 3TET O5 90 4.393 3.855 -0.501 - 3TET C46 91 4.292 3.929 -0.302 - 3TET C47 92 4.213 3.894 -0.197 - 3TET C48 93 4.208 3.959 -0.073 - 3TET C49 94 4.297 4.061 -0.048 - 3TET C50 95 4.307 4.135 0.083 - 3TET C51 96 4.291 4.073 0.209 - 3TET C52 97 4.309 4.157 0.322 - 3TET C53 98 4.334 4.294 0.317 - 3TET O6 99 4.357 4.359 0.437 - 3TET C54 100 4.389 4.497 0.446 - 3TET C55 101 4.347 4.349 0.194 - 3TET C56 102 4.329 4.274 0.076 - 3TET C57 103 4.265 3.930 0.227 - 3TET C58 104 4.371 3.841 0.196 - 3TET C59 105 4.352 3.704 0.210 - 3TET C60 106 4.238 3.649 0.269 - 3TET C61 107 4.135 3.734 0.306 - 3TET C62 108 4.149 3.873 0.284 - 3TET C63 109 4.003 3.683 0.361 - 3TET N3 110 3.894 3.721 0.272 - 3TET C64 111 3.978 3.735 0.501 - 3TET C65 112 4.390 4.093 -0.150 - 3TET C66 113 4.389 4.031 -0.276 - 3TET H39 114 4.145 3.810 -0.205 - 3TET H40 115 4.143 3.921 0.005 - 3TET H41 116 4.312 4.108 0.419 - 3TET H42 117 4.494 4.506 0.417 - 3TET H43 118 4.376 4.522 0.551 - 3TET H44 119 4.324 4.570 0.395 - 3TET H45 120 4.362 4.457 0.190 - 3TET H46 121 4.319 4.331 -0.016 - 3TET H47 122 4.468 3.878 0.165 - 3TET H48 123 4.431 3.638 0.176 - 3TET H49 124 4.232 3.541 0.280 - 3TET H50 125 4.064 3.936 0.305 - 3TET H51 126 4.011 3.574 0.359 - 3TET H52 127 3.863 3.818 0.280 - 3TET H53 128 3.919 3.827 0.498 - 3TET H54 129 4.070 3.755 0.557 - 3TET H55 130 3.912 3.659 0.545 - 3TET H56 131 4.451 4.180 -0.130 - 3TET H57 132 4.458 4.059 -0.356 - 4TET C67 133 3.857 3.647 0.161 - 4TET O7 134 3.881 3.529 0.163 - 4TET C68 135 3.764 3.700 0.064 - 4TET C69 136 3.640 3.637 0.042 - 4TET C70 137 3.547 3.693 -0.050 - 4TET C71 138 3.585 3.809 -0.120 - 4TET C72 139 3.500 3.877 -0.221 - 4TET C73 140 3.483 4.018 -0.236 - 4TET C74 141 3.435 4.064 -0.357 - 4TET C75 142 3.387 3.982 -0.459 - 4TET O8 143 3.342 4.039 -0.579 - 4TET C76 144 3.354 3.952 -0.696 - 4TET C77 145 3.387 3.846 -0.430 - 4TET C78 146 3.438 3.794 -0.314 - 4TET C79 147 3.506 4.123 -0.128 - 4TET C80 148 3.557 4.247 -0.153 - 4TET C81 149 3.558 4.344 -0.052 - 4TET C82 150 3.531 4.311 0.079 - 4TET C83 151 3.497 4.185 0.106 - 4TET C84 152 3.484 4.094 0.003 - 4TET C85 153 3.480 4.155 0.251 - 4TET N4 154 3.598 4.076 0.285 - 4TET C86 155 3.362 4.066 0.280 - 4TET C87 156 3.714 3.868 -0.097 - 4TET C88 157 3.799 3.822 0.000 - 4TET H58 158 3.610 3.546 0.091 - 4TET H59 159 3.452 3.638 -0.052 - 4TET H60 160 3.435 4.167 -0.388 - 4TET H61 161 3.457 3.920 -0.711 - 4TET H62 162 3.324 4.011 -0.782 - 4TET H63 163 3.293 3.862 -0.685 - 4TET H64 164 3.348 3.778 -0.505 - 4TET H65 165 3.450 3.688 -0.296 - 4TET H66 166 3.576 4.277 -0.256 - 4TET H67 167 3.584 4.448 -0.070 - 4TET H68 168 3.545 4.384 0.159 - 4TET H69 169 3.447 3.996 0.030 - 4TET H70 170 3.472 4.241 0.317 - 4TET H71 171 3.592 3.974 0.282 - 4TET H72 172 3.364 3.983 0.209 - 4TET H73 173 3.264 4.113 0.272 - 4TET H74 174 3.379 4.029 0.382 - 4TET H75 175 3.741 3.959 -0.150 - 4TET H76 176 3.892 3.878 0.013 - 5CAP C89 177 3.857 2.779 0.868 - 5CAP O9 178 3.922 2.770 0.742 - 5CAP H77 179 3.825 2.677 0.894 - 5CAP H78 180 3.766 2.838 0.853 - 5CAP H79 181 3.917 2.819 0.949 - 6CAP C90 182 3.856 4.464 0.312 - 6CAP C91 183 3.880 4.313 0.314 - 6CAP C92 184 3.951 4.272 0.446 - 6CAP C93 185 3.973 4.292 0.192 - 6CAP O10 186 3.751 4.252 0.300 - 6CAP C94 187 3.729 4.121 0.298 - 6CAP O11 188 3.815 4.033 0.302 - 6CAP H80 189 3.866 4.505 0.211 - 6CAP H81 190 3.931 4.524 0.364 - 6CAP H82 191 3.756 4.492 0.346 - 6CAP H83 192 4.040 4.336 0.453 - 6CAP H84 193 3.979 4.167 0.443 - 6CAP H85 194 3.885 4.284 0.533 - 6CAP H86 195 3.909 4.311 0.105 - 6CAP H87 196 4.065 4.351 0.196 - 6CAP H88 197 4.008 4.188 0.186 - 4.33423 4.33423 4.33423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196000.0 - 197 - 1TET C1 1 3.826 3.002 0.685 - 1TET O1 2 3.774 2.892 0.684 - 1TET C2 3 3.919 3.031 0.569 - 1TET C3 4 3.961 2.935 0.473 - 1TET C4 5 4.056 2.962 0.375 - 1TET C5 6 4.109 3.092 0.354 - 1TET C6 7 4.211 3.117 0.248 - 1TET C7 8 4.207 3.060 0.118 - 1TET C8 9 4.316 3.078 0.034 - 1TET C9 10 4.427 3.154 0.066 - 1TET O2 11 4.534 3.182 -0.017 - 1TET C10 12 4.523 3.148 -0.155 - 1TET C11 13 4.435 3.207 0.199 - 1TET C12 14 4.327 3.185 0.286 - 1TET C13 15 4.086 2.989 0.062 - 1TET C14 16 4.090 2.862 0.010 - 1TET C15 17 3.973 2.800 -0.035 - 1TET C16 18 3.853 2.871 -0.022 - 1TET C17 19 3.841 2.993 0.040 - 1TET C18 20 3.966 3.049 0.081 - 1TET C19 21 3.702 3.054 0.071 - 1TET N1 22 3.667 3.158 -0.025 - 1TET C20 23 3.700 3.112 0.215 - 1TET C21 24 4.075 3.187 0.455 - 1TET C22 25 3.982 3.155 0.564 - 1TET H1 26 3.930 2.832 0.474 - 1TET H2 27 4.078 2.883 0.305 - 1TET H3 28 4.313 3.042 -0.068 - 1TET H4 29 4.616 3.177 -0.206 - 1TET H5 30 4.437 3.196 -0.203 - 1TET H6 31 4.515 3.039 -0.168 - 1TET H7 32 4.522 3.264 0.227 - 1TET H8 33 4.349 3.218 0.386 - 1TET H9 34 4.187 2.812 0.006 - 1TET H10 35 3.973 2.706 -0.089 - 1TET H11 36 3.754 2.832 -0.046 - 1TET H12 37 3.967 3.148 0.124 - 1TET H13 38 3.633 2.970 0.073 - 1TET H14 39 3.719 3.246 -0.031 - 1TET H15 40 3.601 3.126 0.262 - 1TET H16 41 3.760 3.203 0.220 - 1TET H17 42 3.757 3.047 0.283 - 1TET H18 43 4.122 3.285 0.453 - 1TET H19 44 3.957 3.238 0.629 - 2TET C23 45 3.589 3.137 -0.139 - 2TET O3 46 3.532 3.028 -0.145 - 2TET C24 47 3.563 3.239 -0.243 - 2TET C25 48 3.652 3.349 -0.252 - 2TET C26 49 3.642 3.445 -0.350 - 2TET C27 50 3.560 3.423 -0.461 - 2TET C28 51 3.557 3.516 -0.572 - 2TET C29 52 3.674 3.558 -0.639 - 2TET C30 53 3.657 3.661 -0.737 - 2TET C31 54 3.535 3.720 -0.769 - 2TET O4 55 3.531 3.827 -0.857 - 2TET C32 56 3.421 3.841 -0.950 - 2TET C33 57 3.421 3.667 -0.709 - 2TET C34 58 3.429 3.571 -0.607 - 2TET C35 59 3.811 3.496 -0.619 - 2TET C36 60 3.835 3.360 -0.600 - 2TET C37 61 3.969 3.310 -0.576 - 2TET C38 62 4.072 3.401 -0.587 - 2TET C39 63 4.053 3.535 -0.621 - 2TET C40 64 3.922 3.584 -0.628 - 2TET C41 65 4.177 3.625 -0.634 - 2TET N2 66 4.194 3.693 -0.510 - 2TET C42 67 4.184 3.730 -0.750 - 2TET C43 68 3.475 3.309 -0.461 - 2TET C44 69 3.482 3.215 -0.354 - 2TET H20 70 3.727 3.365 -0.176 - 2TET H21 71 3.699 3.537 -0.346 - 2TET H22 72 3.744 3.688 -0.796 - 2TET H23 73 3.406 3.745 -1.000 - 2TET H24 74 3.438 3.923 -1.020 - 2TET H25 75 3.335 3.877 -0.891 - 2TET H26 76 3.323 3.701 -0.738 - 2TET H27 77 3.343 3.545 -0.546 - 2TET H28 78 3.756 3.287 -0.592 - 2TET H29 79 3.987 3.207 -0.549 - 2TET H30 80 4.174 3.362 -0.580 - 2TET H31 81 3.904 3.691 -0.641 - 2TET H32 82 4.259 3.553 -0.645 - 2TET H33 83 4.111 3.695 -0.451 - 2TET H34 84 4.273 3.793 -0.746 - 2TET H35 85 4.097 3.792 -0.732 - 2TET H36 86 4.175 3.681 -0.848 - 2TET H37 87 3.412 3.297 -0.550 - 2TET H38 88 3.418 3.128 -0.351 - 3TET C45 89 4.316 3.745 -0.458 - 3TET O5 90 4.411 3.744 -0.532 - 3TET C46 91 4.324 3.801 -0.313 - 3TET C47 92 4.208 3.795 -0.229 - 3TET C48 93 4.214 3.856 -0.108 - 3TET C49 94 4.331 3.916 -0.057 - 3TET C50 95 4.338 3.971 0.080 - 3TET C51 96 4.300 3.901 0.193 - 3TET C52 97 4.295 3.958 0.319 - 3TET C53 98 4.345 4.091 0.336 - 3TET O6 99 4.350 4.138 0.465 - 3TET C54 100 4.466 4.212 0.496 - 3TET C55 101 4.398 4.157 0.224 - 3TET C56 102 4.389 4.105 0.101 - 3TET C57 103 4.267 3.751 0.182 - 3TET C58 104 4.343 3.660 0.103 - 3TET C59 105 4.306 3.527 0.098 - 3TET C60 106 4.193 3.476 0.168 - 3TET C61 107 4.116 3.571 0.246 - 3TET C62 108 4.154 3.703 0.249 - 3TET C63 109 3.992 3.509 0.311 - 3TET N3 110 3.878 3.572 0.243 - 3TET C64 111 3.978 3.530 0.461 - 3TET C65 112 4.445 3.915 -0.136 - 3TET C66 113 4.445 3.860 -0.268 - 3TET H39 114 4.121 3.745 -0.270 - 3TET H40 115 4.131 3.845 -0.038 - 3TET H41 116 4.261 3.901 0.405 - 3TET H42 117 4.556 4.150 0.491 - 3TET H43 118 4.457 4.248 0.599 - 3TET H44 119 4.485 4.294 0.426 - 3TET H45 120 4.440 4.257 0.233 - 3TET H46 121 4.408 4.163 0.011 - 3TET H47 122 4.432 3.696 0.052 - 3TET H48 123 4.358 3.469 0.022 - 3TET H49 124 4.155 3.376 0.148 - 3TET H50 125 4.087 3.770 0.303 - 3TET H51 126 3.980 3.402 0.293 - 3TET H52 127 3.861 3.669 0.270 - 3TET H53 128 3.890 3.478 0.498 - 3TET H54 129 3.977 3.639 0.480 - 3TET H55 130 4.067 3.490 0.510 - 3TET H56 131 4.537 3.955 -0.095 - 3TET H57 132 4.533 3.862 -0.331 - 4TET C67 133 3.833 3.535 0.119 - 4TET O7 134 3.849 3.419 0.074 - 4TET C68 135 3.756 3.630 0.041 - 4TET C69 136 3.799 3.762 0.026 - 4TET C70 137 3.736 3.852 -0.063 - 4TET C71 138 3.627 3.809 -0.138 - 4TET C72 139 3.557 3.896 -0.237 - 4TET C73 140 3.510 4.030 -0.203 - 4TET C74 141 3.445 4.096 -0.301 - 4TET C75 142 3.434 4.050 -0.430 - 4TET O8 143 3.368 4.135 -0.515 - 4TET C76 144 3.430 4.156 -0.641 - 4TET C77 145 3.488 3.928 -0.468 - 4TET C78 146 3.540 3.853 -0.370 - 4TET C79 147 3.536 4.084 -0.070 - 4TET C80 148 3.602 4.204 -0.070 - 4TET C81 149 3.627 4.266 0.058 - 4TET C82 150 3.584 4.203 0.174 - 4TET C83 151 3.518 4.083 0.175 - 4TET C84 152 3.494 4.019 0.048 - 4TET C85 153 3.487 4.020 0.310 - 4TET N4 154 3.583 3.910 0.322 - 4TET C86 155 3.346 3.971 0.315 - 4TET C87 156 3.575 3.680 -0.120 - 4TET C88 157 3.642 3.588 -0.035 - 4TET H58 158 3.887 3.790 0.081 - 4TET H59 159 3.775 3.953 -0.079 - 4TET H60 160 3.390 4.189 -0.287 - 4TET H61 161 3.531 4.196 -0.630 - 4TET H62 162 3.374 4.234 -0.692 - 4TET H63 163 3.429 4.060 -0.694 - 4TET H64 164 3.483 3.893 -0.571 - 4TET H65 165 3.581 3.754 -0.389 - 4TET H66 166 3.624 4.249 -0.167 - 4TET H67 167 3.685 4.357 0.054 - 4TET H68 168 3.613 4.254 0.266 - 4TET H69 169 3.447 3.921 0.043 - 4TET H70 170 3.510 4.095 0.386 - 4TET H71 171 3.570 3.823 0.271 - 4TET H72 172 3.317 3.892 0.244 - 4TET H73 173 3.274 4.054 0.318 - 4TET H74 174 3.338 3.926 0.414 - 4TET H75 175 3.479 3.653 -0.163 - 4TET H76 176 3.608 3.485 -0.024 - 5CAP C89 177 3.697 3.098 0.863 - 5CAP O9 178 3.808 3.104 0.777 - 5CAP H77 179 3.669 2.991 0.868 - 5CAP H78 180 3.612 3.152 0.818 - 5CAP H79 181 3.721 3.128 0.964 - 6CAP C90 182 3.967 4.004 0.509 - 6CAP C91 183 3.883 4.090 0.407 - 6CAP C92 184 3.950 4.086 0.269 - 6CAP C93 185 3.877 4.236 0.450 - 6CAP O10 186 3.741 4.051 0.405 - 6CAP C94 187 3.714 3.934 0.353 - 6CAP O11 188 3.791 3.843 0.333 - 6CAP H80 189 3.928 4.032 0.607 - 6CAP H81 190 4.070 4.040 0.506 - 6CAP H82 191 3.969 3.895 0.493 - 6CAP H83 192 4.052 4.126 0.271 - 6CAP H84 193 3.884 4.144 0.205 - 6CAP H85 194 3.955 3.981 0.240 - 6CAP H86 195 3.809 4.291 0.384 - 6CAP H87 196 3.834 4.253 0.549 - 6CAP H88 197 3.979 4.277 0.452 - 4.35507 4.35507 4.35507 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202000.0 - 197 - 1TET C1 1 3.885 2.945 0.686 - 1TET O1 2 3.886 2.827 0.724 - 1TET C2 3 3.983 2.991 0.583 - 1TET C3 4 4.058 2.897 0.509 - 1TET C4 5 4.137 2.942 0.404 - 1TET C5 6 4.146 3.075 0.376 - 1TET C6 7 4.239 3.115 0.270 - 1TET C7 8 4.204 3.090 0.129 - 1TET C8 9 4.307 3.118 0.032 - 1TET C9 10 4.431 3.170 0.065 - 1TET O2 11 4.531 3.193 -0.026 - 1TET C10 12 4.526 3.104 -0.140 - 1TET C11 13 4.459 3.197 0.204 - 1TET C12 14 4.365 3.171 0.300 - 1TET C13 15 4.083 3.027 0.082 - 1TET C14 16 4.086 2.917 -0.003 - 1TET C15 17 3.966 2.865 -0.049 - 1TET C16 18 3.845 2.911 -0.004 - 1TET C17 19 3.847 3.028 0.076 - 1TET C18 20 3.963 3.082 0.124 - 1TET C19 21 3.705 3.079 0.111 - 1TET N1 22 3.663 3.183 0.013 - 1TET C20 23 3.702 3.147 0.249 - 1TET C21 24 4.079 3.176 0.442 - 1TET C22 25 3.996 3.130 0.552 - 1TET H1 26 4.052 2.790 0.528 - 1TET H2 27 4.197 2.871 0.347 - 1TET H3 28 4.282 3.089 -0.070 - 1TET H4 29 4.628 3.102 -0.183 - 1TET H5 30 4.455 3.142 -0.214 - 1TET H6 31 4.505 3.001 -0.111 - 1TET H7 32 4.551 3.244 0.236 - 1TET H8 33 4.384 3.181 0.406 - 1TET H9 34 4.183 2.874 -0.029 - 1TET H10 35 3.967 2.778 -0.115 - 1TET H11 36 3.755 2.872 -0.050 - 1TET H12 37 3.964 3.174 0.183 - 1TET H13 38 3.633 2.997 0.114 - 1TET H14 39 3.706 3.275 0.016 - 1TET H15 40 3.598 3.166 0.277 - 1TET H16 41 3.756 3.242 0.250 - 1TET H17 42 3.750 3.088 0.328 - 1TET H18 43 4.101 3.277 0.413 - 1TET H19 44 3.948 3.210 0.609 - 2TET C23 45 3.586 3.156 -0.102 - 2TET O3 46 3.523 3.040 -0.100 - 2TET C24 47 3.577 3.240 -0.218 - 2TET C25 48 3.668 3.344 -0.235 - 2TET C26 49 3.668 3.433 -0.352 - 2TET C27 50 3.566 3.411 -0.453 - 2TET C28 51 3.545 3.498 -0.570 - 2TET C29 52 3.657 3.538 -0.653 - 2TET C30 53 3.627 3.642 -0.745 - 2TET C31 54 3.497 3.695 -0.762 - 2TET O4 55 3.490 3.794 -0.856 - 2TET C32 56 3.358 3.815 -0.909 - 2TET C33 57 3.394 3.646 -0.684 - 2TET C34 58 3.419 3.554 -0.584 - 2TET C35 59 3.789 3.490 -0.638 - 2TET C36 60 3.818 3.355 -0.621 - 2TET C37 61 3.950 3.314 -0.602 - 2TET C38 62 4.060 3.407 -0.608 - 2TET C39 63 4.034 3.541 -0.637 - 2TET C40 64 3.897 3.583 -0.649 - 2TET C41 65 4.145 3.636 -0.649 - 2TET N2 66 4.160 3.692 -0.519 - 2TET C42 67 4.122 3.750 -0.749 - 2TET C43 68 3.480 3.301 -0.432 - 2TET C44 69 3.482 3.215 -0.322 - 2TET H20 70 3.735 3.362 -0.151 - 2TET H21 71 3.750 3.504 -0.360 - 2TET H22 72 3.708 3.680 -0.806 - 2TET H23 73 3.367 3.869 -1.003 - 2TET H24 74 3.311 3.875 -0.831 - 2TET H25 75 3.306 3.720 -0.924 - 2TET H26 76 3.294 3.688 -0.697 - 2TET H27 77 3.348 3.506 -0.519 - 2TET H28 78 3.740 3.278 -0.621 - 2TET H29 79 3.968 3.207 -0.593 - 2TET H30 80 4.161 3.372 -0.589 - 2TET H31 81 3.871 3.689 -0.654 - 2TET H32 82 4.230 3.583 -0.691 - 2TET H33 83 4.081 3.734 -0.471 - 2TET H34 84 4.038 3.816 -0.725 - 2TET H35 85 4.099 3.712 -0.849 - 2TET H36 86 4.216 3.808 -0.755 - 2TET H37 87 3.403 3.284 -0.507 - 2TET H38 88 3.416 3.129 -0.321 - 3TET C45 89 4.273 3.690 -0.450 - 3TET O5 90 4.365 3.612 -0.473 - 3TET C46 91 4.287 3.761 -0.320 - 3TET C47 92 4.176 3.809 -0.250 - 3TET C48 93 4.191 3.876 -0.130 - 3TET C49 94 4.317 3.886 -0.071 - 3TET C50 95 4.325 3.949 0.065 - 3TET C51 96 4.295 3.872 0.182 - 3TET C52 97 4.316 3.931 0.307 - 3TET C53 98 4.352 4.070 0.315 - 3TET O6 99 4.369 4.136 0.436 - 3TET C54 100 4.328 4.078 0.557 - 3TET C55 101 4.374 4.141 0.193 - 3TET C56 102 4.365 4.082 0.067 - 3TET C57 103 4.253 3.734 0.176 - 3TET C58 104 4.342 3.645 0.114 - 3TET C59 105 4.297 3.514 0.109 - 3TET C60 106 4.176 3.471 0.163 - 3TET C61 107 4.085 3.559 0.225 - 3TET C62 108 4.131 3.695 0.229 - 3TET C63 109 3.955 3.521 0.289 - 3TET N3 110 3.844 3.589 0.223 - 3TET C64 111 3.955 3.559 0.441 - 3TET C65 112 4.433 3.842 -0.141 - 3TET C66 113 4.413 3.778 -0.262 - 3TET H39 114 4.080 3.798 -0.299 - 3TET H40 115 4.100 3.922 -0.092 - 3TET H41 116 4.281 3.877 0.395 - 3TET H42 117 4.383 3.985 0.575 - 3TET H43 118 4.223 4.051 0.546 - 3TET H44 119 4.350 4.143 0.642 - 3TET H45 120 4.405 4.245 0.197 - 3TET H46 121 4.388 4.134 -0.025 - 3TET H47 122 4.437 3.680 0.078 - 3TET H48 123 4.364 3.448 0.054 - 3TET H49 124 4.152 3.366 0.166 - 3TET H50 125 4.067 3.774 0.266 - 3TET H51 126 3.941 3.413 0.284 - 3TET H52 127 3.850 3.689 0.241 - 3TET H53 128 3.942 3.666 0.459 - 3TET H54 129 4.042 3.531 0.501 - 3TET H55 130 3.862 3.513 0.477 - 3TET H56 131 4.526 3.857 -0.087 - 3TET H57 132 4.505 3.734 -0.301 - 4TET C67 133 3.808 3.559 0.098 - 4TET O7 134 3.832 3.447 0.059 - 4TET C68 135 3.759 3.661 0.009 - 4TET C69 136 3.827 3.782 -0.018 - 4TET C70 137 3.778 3.866 -0.113 - 4TET C71 138 3.654 3.844 -0.176 - 4TET C72 139 3.602 3.935 -0.281 - 4TET C73 140 3.582 4.074 -0.252 - 4TET C74 141 3.528 4.158 -0.350 - 4TET C75 142 3.513 4.112 -0.484 - 4TET O8 143 3.480 4.203 -0.583 - 4TET C76 144 3.457 4.161 -0.719 - 4TET C77 145 3.537 3.977 -0.511 - 4TET C78 146 3.575 3.891 -0.409 - 4TET C79 147 3.596 4.140 -0.118 - 4TET C80 148 3.659 4.265 -0.103 - 4TET C81 149 3.672 4.323 0.020 - 4TET C82 150 3.627 4.261 0.136 - 4TET C83 151 3.574 4.128 0.130 - 4TET C84 152 3.553 4.079 -0.000 - 4TET C85 153 3.519 4.049 0.248 - 4TET N4 154 3.617 3.942 0.264 - 4TET C86 155 3.380 3.995 0.215 - 4TET C87 156 3.583 3.725 -0.147 - 4TET C88 157 3.638 3.635 -0.057 - 4TET H58 158 3.921 3.806 0.031 - 4TET H59 159 3.833 3.955 -0.142 - 4TET H60 160 3.505 4.262 -0.334 - 4TET H61 161 3.552 4.131 -0.762 - 4TET H62 162 3.419 4.249 -0.772 - 4TET H63 163 3.386 4.078 -0.730 - 4TET H64 164 3.521 3.938 -0.612 - 4TET H65 165 3.603 3.790 -0.436 - 4TET H66 166 3.705 4.323 -0.182 - 4TET H67 167 3.720 4.420 0.027 - 4TET H68 168 3.644 4.300 0.236 - 4TET H69 169 3.504 3.983 -0.012 - 4TET H70 170 3.511 4.119 0.331 - 4TET H71 171 3.629 3.889 0.178 - 4TET H72 172 3.330 3.956 0.305 - 4TET H73 173 3.386 3.908 0.148 - 4TET H74 174 3.318 4.069 0.163 - 4TET H75 175 3.491 3.699 -0.199 - 4TET H76 176 3.585 3.542 -0.051 - 5CAP C89 177 3.758 3.013 0.863 - 5CAP O9 178 3.796 3.033 0.730 - 5CAP H77 179 3.847 3.002 0.927 - 5CAP H78 180 3.694 2.926 0.880 - 5CAP H79 181 3.703 3.101 0.897 - 6CAP C90 182 3.916 3.961 0.562 - 6CAP C91 183 3.859 4.089 0.502 - 6CAP C92 184 3.964 4.152 0.410 - 6CAP C93 185 3.830 4.191 0.613 - 6CAP O10 186 3.737 4.053 0.437 - 6CAP C94 187 3.732 3.966 0.332 - 6CAP O11 188 3.825 3.896 0.294 - 6CAP H80 189 3.980 3.910 0.489 - 6CAP H81 190 3.837 3.891 0.588 - 6CAP H82 191 3.980 3.977 0.649 - 6CAP H83 192 3.913 4.220 0.341 - 6CAP H84 193 4.020 4.076 0.353 - 6CAP H85 194 4.041 4.207 0.464 - 6CAP H86 195 3.786 4.283 0.571 - 6CAP H87 196 3.763 4.155 0.692 - 6CAP H88 197 3.929 4.212 0.655 - 4.35086 4.35086 4.35086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204000.0 - 197 - 1TET C1 1 3.816 3.022 0.705 - 1TET O1 2 3.776 2.905 0.715 - 1TET C2 3 3.918 3.059 0.604 - 1TET C3 4 3.949 2.966 0.506 - 1TET C4 5 4.056 2.989 0.418 - 1TET C5 6 4.126 3.104 0.413 - 1TET C6 7 4.237 3.137 0.320 - 1TET C7 8 4.226 3.111 0.178 - 1TET C8 9 4.339 3.132 0.099 - 1TET C9 10 4.456 3.173 0.156 - 1TET O2 11 4.571 3.201 0.076 - 1TET C10 12 4.573 3.155 -0.058 - 1TET C11 13 4.460 3.208 0.292 - 1TET C12 14 4.352 3.188 0.373 - 1TET C13 15 4.118 3.051 0.106 - 1TET C14 16 4.135 2.930 0.041 - 1TET C15 17 4.031 2.864 -0.021 - 1TET C16 18 3.903 2.913 -0.007 - 1TET C17 19 3.881 3.031 0.070 - 1TET C18 20 3.989 3.100 0.124 - 1TET C19 21 3.741 3.076 0.079 - 1TET N1 22 3.716 3.176 -0.026 - 1TET C20 23 3.706 3.133 0.214 - 1TET C21 24 4.090 3.201 0.509 - 1TET C22 25 3.992 3.173 0.608 - 1TET H1 26 3.888 2.878 0.507 - 1TET H2 27 4.078 2.912 0.346 - 1TET H3 28 4.328 3.121 -0.009 - 1TET H4 29 4.559 3.046 -0.055 - 1TET H5 30 4.670 3.180 -0.101 - 1TET H6 31 4.487 3.187 -0.118 - 1TET H7 32 4.554 3.253 0.321 - 1TET H8 33 4.359 3.218 0.477 - 1TET H9 34 4.230 2.881 0.029 - 1TET H10 35 4.040 2.771 -0.076 - 1TET H11 36 3.820 2.856 -0.049 - 1TET H12 37 3.984 3.191 0.184 - 1TET H13 38 3.685 2.984 0.067 - 1TET H14 39 3.744 3.271 -0.001 - 1TET H15 40 3.741 3.068 0.295 - 1TET H16 41 3.597 3.137 0.225 - 1TET H17 42 3.741 3.236 0.231 - 1TET H18 43 4.145 3.292 0.521 - 1TET H19 44 3.973 3.251 0.681 - 2TET C23 45 3.646 3.149 -0.142 - 2TET O3 46 3.599 3.038 -0.161 - 2TET C24 47 3.629 3.263 -0.239 - 2TET C25 48 3.715 3.373 -0.253 - 2TET C26 49 3.689 3.466 -0.361 - 2TET C27 50 3.580 3.453 -0.450 - 2TET C28 51 3.551 3.548 -0.560 - 2TET C29 52 3.651 3.578 -0.661 - 2TET C30 53 3.610 3.663 -0.767 - 2TET C31 54 3.481 3.721 -0.774 - 2TET O4 55 3.450 3.806 -0.876 - 2TET C32 56 3.550 3.881 -0.939 - 2TET C33 57 3.392 3.697 -0.672 - 2TET C34 58 3.427 3.611 -0.569 - 2TET C35 59 3.785 3.513 -0.666 - 2TET C36 60 3.801 3.379 -0.642 - 2TET C37 61 3.930 3.322 -0.640 - 2TET C38 62 4.043 3.399 -0.668 - 2TET C39 63 4.026 3.538 -0.697 - 2TET C40 64 3.896 3.595 -0.692 - 2TET C41 65 4.146 3.628 -0.714 - 2TET N2 66 4.171 3.698 -0.589 - 2TET C42 67 4.129 3.709 -0.844 - 2TET C43 68 3.498 3.343 -0.426 - 2TET C44 69 3.521 3.249 -0.331 - 2TET H20 70 3.809 3.383 -0.198 - 2TET H21 71 3.760 3.547 -0.380 - 2TET H22 72 3.687 3.678 -0.841 - 2TET H23 73 3.628 3.916 -0.871 - 2TET H24 74 3.514 3.959 -1.006 - 2TET H25 75 3.600 3.807 -1.002 - 2TET H26 76 3.296 3.748 -0.674 - 2TET H27 77 3.360 3.590 -0.488 - 2TET H28 78 3.713 3.318 -0.627 - 2TET H29 79 3.947 3.215 -0.626 - 2TET H30 80 4.145 3.363 -0.673 - 2TET H31 81 3.886 3.702 -0.702 - 2TET H32 82 4.234 3.566 -0.735 - 2TET H33 83 4.110 3.675 -0.511 - 2TET H34 84 4.105 3.645 -0.929 - 2TET H35 85 4.223 3.761 -0.863 - 2TET H36 86 4.044 3.776 -0.831 - 2TET H37 87 3.412 3.325 -0.490 - 2TET H38 88 3.450 3.168 -0.318 - 3TET C45 89 4.288 3.772 -0.555 - 3TET O5 90 4.366 3.804 -0.645 - 3TET C46 91 4.302 3.824 -0.420 - 3TET C47 92 4.200 3.842 -0.331 - 3TET C48 93 4.217 3.876 -0.199 - 3TET C49 94 4.344 3.894 -0.144 - 3TET C50 95 4.370 3.936 -0.002 - 3TET C51 96 4.321 3.862 0.111 - 3TET C52 97 4.344 3.917 0.240 - 3TET C53 98 4.403 4.042 0.261 - 3TET O6 99 4.427 4.086 0.393 - 3TET C54 100 4.536 4.181 0.415 - 3TET C55 101 4.438 4.114 0.144 - 3TET C56 102 4.431 4.060 0.017 - 3TET C57 103 4.263 3.731 0.092 - 3TET C58 104 4.328 3.635 0.015 - 3TET C59 105 4.281 3.503 0.010 - 3TET C60 106 4.169 3.469 0.090 - 3TET C61 107 4.104 3.561 0.170 - 3TET C62 108 4.158 3.692 0.174 - 3TET C63 109 3.988 3.514 0.257 - 3TET N3 110 3.871 3.588 0.206 - 3TET C64 111 3.999 3.555 0.407 - 3TET C65 112 4.450 3.886 -0.239 - 3TET C66 113 4.432 3.852 -0.372 - 3TET H39 114 4.097 3.837 -0.365 - 3TET H40 115 4.132 3.893 -0.134 - 3TET H41 116 4.326 3.865 0.334 - 3TET H42 117 4.539 4.204 0.523 - 3TET H43 118 4.512 4.270 0.356 - 3TET H44 119 4.633 4.148 0.378 - 3TET H45 120 4.467 4.218 0.155 - 3TET H46 121 4.470 4.112 -0.070 - 3TET H47 122 4.421 3.659 -0.034 - 3TET H48 123 4.336 3.432 -0.050 - 3TET H49 124 4.134 3.367 0.081 - 3TET H50 125 4.114 3.763 0.243 - 3TET H51 126 3.976 3.406 0.256 - 3TET H52 127 3.850 3.683 0.237 - 3TET H53 128 3.913 3.522 0.466 - 3TET H54 129 4.011 3.664 0.414 - 3TET H55 130 4.091 3.516 0.453 - 3TET H56 131 4.552 3.885 -0.205 - 3TET H57 132 4.521 3.828 -0.428 - 4TET C67 133 3.792 3.548 0.098 - 4TET O7 134 3.792 3.436 0.058 - 4TET C68 135 3.728 3.655 0.022 - 4TET C69 136 3.791 3.774 0.007 - 4TET C70 137 3.740 3.873 -0.083 - 4TET C71 138 3.632 3.850 -0.158 - 4TET C72 139 3.589 3.950 -0.257 - 4TET C73 140 3.573 4.090 -0.226 - 4TET C74 141 3.521 4.173 -0.336 - 4TET C75 142 3.500 4.120 -0.461 - 4TET O8 143 3.465 4.214 -0.555 - 4TET C76 144 3.418 4.169 -0.681 - 4TET C77 145 3.524 3.984 -0.492 - 4TET C78 146 3.572 3.903 -0.383 - 4TET C79 147 3.598 4.157 -0.095 - 4TET C80 148 3.654 4.284 -0.091 - 4TET C81 149 3.682 4.349 0.031 - 4TET C82 150 3.647 4.290 0.147 - 4TET C83 151 3.586 4.165 0.152 - 4TET C84 152 3.559 4.100 0.034 - 4TET C85 153 3.576 4.094 0.290 - 4TET N4 154 3.651 3.968 0.275 - 4TET C86 155 3.434 4.068 0.333 - 4TET C87 156 3.564 3.729 -0.149 - 4TET C88 157 3.611 3.624 -0.060 - 4TET H58 158 3.894 3.779 0.044 - 4TET H59 159 3.793 3.968 -0.090 - 4TET H60 160 3.492 4.275 -0.319 - 4TET H61 161 3.509 4.151 -0.739 - 4TET H62 162 3.367 4.251 -0.733 - 4TET H63 163 3.356 4.081 -0.669 - 4TET H64 164 3.515 3.934 -0.588 - 4TET H65 165 3.596 3.799 -0.405 - 4TET H66 166 3.681 4.333 -0.185 - 4TET H67 167 3.728 4.446 0.023 - 4TET H68 168 3.674 4.345 0.237 - 4TET H69 169 3.508 4.005 0.031 - 4TET H70 170 3.624 4.158 0.365 - 4TET H71 171 3.642 3.923 0.185 - 4TET H72 172 3.374 4.012 0.260 - 4TET H73 173 3.390 4.166 0.349 - 4TET H74 174 3.428 4.016 0.430 - 4TET H75 175 3.469 3.723 -0.202 - 4TET H76 176 3.561 3.529 -0.045 - 5CAP C89 177 3.680 3.085 0.892 - 5CAP O9 178 3.779 3.123 0.795 - 5CAP H77 179 3.577 3.069 0.858 - 5CAP H78 180 3.678 3.162 0.969 - 5CAP H79 181 3.710 2.991 0.940 - 6CAP C90 182 3.571 3.753 0.631 - 6CAP C91 183 3.686 3.854 0.620 - 6CAP C92 184 3.827 3.789 0.624 - 6CAP C93 185 3.683 3.949 0.733 - 6CAP O10 186 3.667 3.935 0.508 - 6CAP C94 187 3.674 3.889 0.379 - 6CAP O11 188 3.693 3.773 0.343 - 6CAP H80 189 3.557 3.695 0.540 - 6CAP H81 190 3.479 3.812 0.643 - 6CAP H82 191 3.583 3.683 0.715 - 6CAP H83 192 3.860 3.766 0.725 - 6CAP H84 193 3.898 3.857 0.577 - 6CAP H85 194 3.821 3.698 0.564 - 6CAP H86 195 3.594 4.010 0.718 - 6CAP H87 196 3.673 3.891 0.826 - 6CAP H88 197 3.771 4.014 0.740 - 4.33552 4.33552 4.33552 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206000.0 - 197 - 1TET C1 1 4.475 2.985 0.666 - 1TET O1 2 4.427 3.089 0.704 - 1TET C2 3 4.393 2.910 0.573 - 1TET C3 4 4.259 2.944 0.542 - 1TET C4 5 4.184 2.874 0.445 - 1TET C5 6 4.239 2.762 0.381 - 1TET C6 7 4.168 2.677 0.284 - 1TET C7 8 4.089 2.738 0.179 - 1TET C8 9 4.008 2.661 0.092 - 1TET C9 10 4.019 2.522 0.097 - 1TET O2 11 3.942 2.441 0.010 - 1TET C10 12 3.861 2.499 -0.088 - 1TET C11 13 4.102 2.460 0.191 - 1TET C12 14 4.177 2.533 0.283 - 1TET C13 15 4.071 2.888 0.161 - 1TET C14 16 4.181 2.976 0.148 - 1TET C15 17 4.164 3.115 0.136 - 1TET C16 18 4.034 3.169 0.132 - 1TET C17 19 3.926 3.083 0.151 - 1TET C18 20 3.944 2.945 0.162 - 1TET C19 21 3.786 3.140 0.151 - 1TET N1 22 3.757 3.225 0.034 - 1TET C20 23 3.762 3.221 0.283 - 1TET C21 24 4.370 2.722 0.421 - 1TET C22 25 4.445 2.790 0.514 - 1TET H1 26 4.213 3.039 0.568 - 1TET H2 27 4.081 2.902 0.421 - 1TET H3 28 3.942 2.707 0.018 - 1TET H4 29 3.918 2.552 -0.164 - 1TET H5 30 3.781 2.556 -0.039 - 1TET H6 31 3.811 2.423 -0.149 - 1TET H7 32 4.132 2.355 0.191 - 1TET H8 33 4.242 2.470 0.343 - 1TET H9 34 4.281 2.936 0.164 - 1TET H10 35 4.247 3.182 0.116 - 1TET H11 36 4.022 3.276 0.122 - 1TET H12 37 3.860 2.877 0.168 - 1TET H13 38 3.717 3.055 0.153 - 1TET H14 39 3.758 3.327 0.039 - 1TET H15 40 3.835 3.300 0.301 - 1TET H16 41 3.766 3.149 0.366 - 1TET H17 42 3.658 3.252 0.282 - 1TET H18 43 4.411 2.631 0.381 - 1TET H19 44 4.547 2.756 0.532 - 2TET C23 45 3.720 3.174 -0.089 - 2TET O3 46 3.689 3.052 -0.091 - 2TET C24 47 3.702 3.256 -0.211 - 2TET C25 48 3.601 3.226 -0.305 - 2TET C26 49 3.581 3.304 -0.415 - 2TET C27 50 3.651 3.424 -0.423 - 2TET C28 51 3.617 3.520 -0.537 - 2TET C29 52 3.714 3.567 -0.633 - 2TET C30 53 3.667 3.657 -0.724 - 2TET C31 54 3.534 3.704 -0.725 - 2TET O4 55 3.506 3.811 -0.805 - 2TET C32 56 3.411 3.776 -0.902 - 2TET C33 57 3.443 3.647 -0.642 - 2TET C34 58 3.481 3.556 -0.548 - 2TET C35 59 3.856 3.536 -0.632 - 2TET C36 60 3.888 3.402 -0.641 - 2TET C37 61 4.023 3.364 -0.654 - 2TET C38 62 4.125 3.461 -0.652 - 2TET C39 63 4.090 3.599 -0.642 - 2TET C40 64 3.955 3.637 -0.626 - 2TET C41 65 4.205 3.697 -0.656 - 2TET N2 66 4.216 3.765 -0.528 - 2TET C42 67 4.192 3.809 -0.759 - 2TET C43 68 3.752 3.459 -0.341 - 2TET C44 69 3.779 3.372 -0.233 - 2TET H20 70 3.534 3.142 -0.285 - 2TET H21 71 3.498 3.279 -0.480 - 2TET H22 72 3.732 3.717 -0.787 - 2TET H23 73 3.317 3.736 -0.864 - 2TET H24 74 3.455 3.704 -0.972 - 2TET H25 75 3.386 3.859 -0.968 - 2TET H26 76 3.338 3.671 -0.652 - 2TET H27 77 3.409 3.513 -0.480 - 2TET H28 78 3.818 3.319 -0.638 - 2TET H29 79 4.034 3.261 -0.682 - 2TET H30 80 4.223 3.421 -0.667 - 2TET H31 81 3.929 3.741 -0.628 - 2TET H32 82 4.294 3.641 -0.684 - 2TET H33 83 4.134 3.757 -0.468 - 2TET H34 84 4.287 3.862 -0.754 - 2TET H35 85 4.108 3.874 -0.733 - 2TET H36 86 4.168 3.770 -0.859 - 2TET H37 87 3.818 3.543 -0.364 - 2TET H38 88 3.855 3.407 -0.163 - 3TET C45 89 4.334 3.795 -0.461 - 3TET O5 90 4.438 3.783 -0.528 - 3TET C46 91 4.334 3.839 -0.322 - 3TET C47 92 4.212 3.830 -0.243 - 3TET C48 93 4.213 3.886 -0.116 - 3TET C49 94 4.322 3.962 -0.064 - 3TET C50 95 4.333 4.034 0.074 - 3TET C51 96 4.280 3.971 0.192 - 3TET C52 97 4.287 4.040 0.315 - 3TET C53 98 4.335 4.167 0.320 - 3TET O6 99 4.333 4.225 0.443 - 3TET C54 100 4.346 4.367 0.450 - 3TET C55 101 4.385 4.230 0.204 - 3TET C56 102 4.385 4.161 0.080 - 3TET C57 103 4.221 3.833 0.193 - 3TET C58 104 4.303 3.722 0.162 - 3TET C59 105 4.257 3.592 0.179 - 3TET C60 106 4.127 3.576 0.227 - 3TET C61 107 4.045 3.682 0.251 - 3TET C62 108 4.089 3.815 0.242 - 3TET C63 109 3.900 3.647 0.291 - 3TET N3 110 3.809 3.714 0.206 - 3TET C64 111 3.864 3.679 0.431 - 3TET C65 112 4.434 3.973 -0.146 - 3TET C66 113 4.444 3.910 -0.268 - 3TET H39 114 4.120 3.784 -0.278 - 3TET H40 115 4.125 3.873 -0.053 - 3TET H41 116 4.255 3.996 0.410 - 3TET H42 117 4.450 4.395 0.435 - 3TET H43 118 4.324 4.401 0.552 - 3TET H44 119 4.281 4.419 0.380 - 3TET H45 120 4.431 4.328 0.208 - 3TET H46 121 4.422 4.199 -0.015 - 3TET H47 122 4.408 3.730 0.131 - 3TET H48 123 4.316 3.501 0.163 - 3TET H49 124 4.096 3.473 0.233 - 3TET H50 125 4.027 3.902 0.259 - 3TET H51 126 3.882 3.539 0.282 - 3TET H52 127 3.769 3.803 0.233 - 3TET H53 128 3.910 3.610 0.503 - 3TET H54 129 3.757 3.674 0.450 - 3TET H55 130 3.898 3.779 0.460 - 3TET H56 131 4.518 4.032 -0.112 - 3TET H57 132 4.538 3.910 -0.323 - 4TET C67 133 3.760 3.661 0.089 - 4TET O7 134 3.779 3.544 0.058 - 4TET C68 135 3.714 3.754 -0.014 - 4TET C69 136 3.631 3.706 -0.112 - 4TET C70 137 3.589 3.794 -0.212 - 4TET C71 138 3.637 3.925 -0.228 - 4TET C72 139 3.592 4.011 -0.336 - 4TET C73 140 3.559 4.149 -0.321 - 4TET C74 141 3.524 4.227 -0.433 - 4TET C75 142 3.522 4.175 -0.566 - 4TET O8 143 3.481 4.252 -0.668 - 4TET C76 144 3.531 4.222 -0.796 - 4TET C77 145 3.550 4.041 -0.577 - 4TET C78 146 3.582 3.959 -0.467 - 4TET C79 147 3.557 4.214 -0.190 - 4TET C80 148 3.629 4.326 -0.153 - 4TET C81 149 3.634 4.372 -0.021 - 4TET C82 150 3.558 4.316 0.078 - 4TET C83 151 3.467 4.210 0.042 - 4TET C84 152 3.468 4.166 -0.097 - 4TET C85 153 3.399 4.131 0.148 - 4TET N4 154 3.483 4.016 0.189 - 4TET C86 155 3.261 4.076 0.101 - 4TET C87 156 3.723 3.968 -0.125 - 4TET C88 157 3.756 3.891 -0.018 - 4TET H58 158 3.601 3.601 -0.117 - 4TET H59 159 3.513 3.756 -0.280 - 4TET H60 160 3.490 4.329 -0.420 - 4TET H61 161 3.526 4.305 -0.867 - 4TET H62 162 3.465 4.145 -0.837 - 4TET H63 163 3.633 4.184 -0.785 - 4TET H64 164 3.536 4.003 -0.678 - 4TET H65 165 3.606 3.854 -0.480 - 4TET H66 166 3.692 4.376 -0.226 - 4TET H67 167 3.701 4.455 -0.001 - 4TET H68 168 3.551 4.360 0.176 - 4TET H69 169 3.417 4.076 -0.129 - 4TET H70 170 3.388 4.200 0.231 - 4TET H71 171 3.532 3.971 0.111 - 4TET H72 172 3.277 3.978 0.056 - 4TET H73 173 3.220 4.155 0.036 - 4TET H74 174 3.200 4.060 0.190 - 4TET H75 175 3.765 4.068 -0.133 - 4TET H76 176 3.821 3.931 0.060 - 5CAP C89 177 4.639 2.988 0.831 - 5CAP O9 178 4.588 2.932 0.708 - 5CAP H77 179 4.671 3.091 0.811 - 5CAP H78 180 4.717 2.929 0.880 - 5CAP H79 181 4.559 2.976 0.904 - 6CAP C90 182 3.488 4.123 0.650 - 6CAP C91 183 3.566 4.046 0.548 - 6CAP C92 184 3.532 3.900 0.584 - 6CAP C93 185 3.714 4.094 0.569 - 6CAP O10 186 3.510 4.077 0.419 - 6CAP C94 187 3.550 4.007 0.309 - 6CAP O11 188 3.642 3.933 0.298 - 6CAP H80 189 3.472 4.230 0.633 - 6CAP H81 190 3.528 4.115 0.751 - 6CAP H82 191 3.382 4.095 0.654 - 6CAP H83 192 3.570 3.827 0.512 - 6CAP H84 193 3.424 3.883 0.590 - 6CAP H85 194 3.578 3.871 0.680 - 6CAP H86 195 3.752 4.079 0.671 - 6CAP H87 196 3.781 4.028 0.513 - 6CAP H88 197 3.726 4.199 0.543 - 4.33466 4.33466 4.33466 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 210000.0 - 197 - 1TET C1 1 3.759 2.899 0.720 - 1TET O1 2 3.667 2.823 0.760 - 1TET C2 3 3.833 2.850 0.599 - 1TET C3 4 3.776 2.743 0.522 - 1TET C4 5 3.856 2.683 0.428 - 1TET C5 6 3.984 2.738 0.397 - 1TET C6 7 4.067 2.663 0.302 - 1TET C7 8 4.147 2.725 0.204 - 1TET C8 9 4.227 2.640 0.126 - 1TET C9 10 4.224 2.501 0.132 - 1TET O2 11 4.291 2.419 0.040 - 1TET C10 12 4.392 2.479 -0.038 - 1TET C11 13 4.157 2.444 0.235 - 1TET C12 14 4.075 2.522 0.318 - 1TET C13 15 4.145 2.865 0.169 - 1TET C14 16 4.270 2.939 0.147 - 1TET C15 17 4.269 3.073 0.111 - 1TET C16 18 4.148 3.145 0.109 - 1TET C17 19 4.025 3.077 0.127 - 1TET C18 20 4.028 2.940 0.154 - 1TET C19 21 3.893 3.147 0.131 - 1TET N1 22 3.871 3.201 -0.000 - 1TET C20 23 3.888 3.249 0.248 - 1TET C21 24 4.035 2.852 0.467 - 1TET C22 25 3.957 2.906 0.563 - 1TET H1 26 3.678 2.707 0.547 - 1TET H2 27 3.831 2.597 0.368 - 1TET H3 28 4.268 2.695 0.042 - 1TET H4 29 4.470 2.528 0.022 - 1TET H5 30 4.358 2.546 -0.118 - 1TET H6 31 4.451 2.403 -0.088 - 1TET H7 32 4.173 2.337 0.244 - 1TET H8 33 4.018 2.468 0.393 - 1TET H9 34 4.366 2.890 0.140 - 1TET H10 35 4.358 3.127 0.083 - 1TET H11 36 4.149 3.253 0.100 - 1TET H12 37 3.937 2.883 0.171 - 1TET H13 38 3.816 3.074 0.158 - 1TET H14 39 3.877 3.302 -0.005 - 1TET H15 40 3.947 3.338 0.220 - 1TET H16 41 3.934 3.211 0.339 - 1TET H17 42 3.785 3.279 0.266 - 1TET H18 43 4.126 2.899 0.432 - 1TET H19 44 3.996 2.990 0.620 - 2TET C23 45 3.822 3.142 -0.118 - 2TET O3 46 3.805 3.015 -0.117 - 2TET C24 47 3.775 3.220 -0.226 - 2TET C25 48 3.832 3.344 -0.254 - 2TET C26 49 3.777 3.431 -0.343 - 2TET C27 50 3.668 3.387 -0.421 - 2TET C28 51 3.605 3.487 -0.510 - 2TET C29 52 3.678 3.558 -0.606 - 2TET C30 53 3.605 3.634 -0.704 - 2TET C31 54 3.468 3.654 -0.699 - 2TET O4 55 3.419 3.747 -0.789 - 2TET C32 56 3.277 3.772 -0.787 - 2TET C33 57 3.394 3.582 -0.608 - 2TET C34 58 3.460 3.495 -0.516 - 2TET C35 59 3.819 3.552 -0.622 - 2TET C36 60 3.879 3.431 -0.655 - 2TET C37 61 4.011 3.425 -0.693 - 2TET C38 62 4.085 3.543 -0.695 - 2TET C39 63 4.031 3.669 -0.663 - 2TET C40 64 3.898 3.674 -0.620 - 2TET C41 65 4.118 3.795 -0.662 - 2TET N2 66 4.129 3.859 -0.533 - 2TET C42 67 4.057 3.895 -0.762 - 2TET C43 68 3.610 3.254 -0.403 - 2TET C44 69 3.664 3.178 -0.300 - 2TET H20 70 3.917 3.377 -0.195 - 2TET H21 71 3.817 3.529 -0.364 - 2TET H22 72 3.658 3.684 -0.784 - 2TET H23 73 3.254 3.864 -0.840 - 2TET H24 74 3.235 3.782 -0.687 - 2TET H25 75 3.221 3.692 -0.837 - 2TET H26 76 3.286 3.590 -0.598 - 2TET H27 77 3.405 3.442 -0.439 - 2TET H28 78 3.819 3.341 -0.657 - 2TET H29 79 4.060 3.333 -0.721 - 2TET H30 80 4.191 3.547 -0.717 - 2TET H31 81 3.855 3.768 -0.589 - 2TET H32 82 4.217 3.770 -0.703 - 2TET H33 83 4.049 3.850 -0.471 - 2TET H34 84 4.030 3.845 -0.855 - 2TET H35 85 4.130 3.971 -0.794 - 2TET H36 86 3.974 3.951 -0.714 - 2TET H37 87 3.526 3.216 -0.459 - 2TET H38 88 3.622 3.079 -0.283 - 3TET C45 89 4.239 3.935 -0.490 - 3TET O5 90 4.327 3.951 -0.576 - 3TET C46 91 4.251 4.000 -0.356 - 3TET C47 92 4.161 3.958 -0.257 - 3TET C48 93 4.171 4.012 -0.129 - 3TET C49 94 4.276 4.092 -0.091 - 3TET C50 95 4.290 4.134 0.048 - 3TET C51 96 4.315 4.045 0.157 - 3TET C52 97 4.322 4.096 0.291 - 3TET C53 98 4.313 4.237 0.318 - 3TET O6 99 4.314 4.291 0.443 - 3TET C54 100 4.305 4.200 0.554 - 3TET C55 101 4.307 4.323 0.211 - 3TET C56 102 4.291 4.272 0.082 - 3TET C57 103 4.319 3.902 0.139 - 3TET C58 104 4.439 3.832 0.106 - 3TET C59 105 4.441 3.692 0.115 - 3TET C60 106 4.324 3.622 0.155 - 3TET C61 107 4.209 3.695 0.191 - 3TET C62 108 4.213 3.829 0.185 - 3TET C63 109 4.086 3.620 0.236 - 3TET N3 110 3.970 3.675 0.168 - 3TET C64 111 4.085 3.629 0.389 - 3TET C65 112 4.369 4.127 -0.186 - 3TET C66 113 4.353 4.088 -0.320 - 3TET H39 114 4.083 3.885 -0.276 - 3TET H40 115 4.097 3.978 -0.057 - 3TET H41 116 4.334 4.028 0.375 - 3TET H42 117 4.232 4.118 0.543 - 3TET H43 118 4.263 4.258 0.636 - 3TET H44 119 4.403 4.159 0.582 - 3TET H45 120 4.326 4.426 0.241 - 3TET H46 121 4.281 4.341 -0.001 - 3TET H47 122 4.527 3.891 0.085 - 3TET H48 123 4.537 3.644 0.092 - 3TET H49 124 4.323 3.514 0.162 - 3TET H50 125 4.126 3.891 0.209 - 3TET H51 126 4.087 3.514 0.211 - 3TET H52 127 3.930 3.762 0.204 - 3TET H53 128 4.178 3.594 0.432 - 3TET H54 129 3.993 3.577 0.417 - 3TET H55 130 4.061 3.732 0.418 - 3TET H56 131 4.452 4.184 -0.150 - 3TET H57 132 4.417 4.125 -0.400 - 4TET C67 133 3.903 3.620 0.059 - 4TET O7 134 3.929 3.509 0.024 - 4TET C68 135 3.810 3.707 -0.018 - 4TET C69 136 3.698 3.658 -0.086 - 4TET C70 137 3.611 3.742 -0.164 - 4TET C71 138 3.645 3.872 -0.192 - 4TET C72 139 3.571 3.954 -0.286 - 4TET C73 140 3.519 4.085 -0.262 - 4TET C74 141 3.462 4.154 -0.368 - 4TET C75 142 3.442 4.099 -0.495 - 4TET O8 143 3.382 4.176 -0.591 - 4TET C76 144 3.416 4.150 -0.728 - 4TET C77 145 3.481 3.968 -0.513 - 4TET C78 146 3.544 3.902 -0.409 - 4TET C79 147 3.526 4.148 -0.132 - 4TET C80 148 3.570 4.281 -0.114 - 4TET C81 149 3.578 4.330 0.015 - 4TET C82 150 3.537 4.253 0.126 - 4TET C83 151 3.494 4.116 0.111 - 4TET C84 152 3.491 4.066 -0.022 - 4TET C85 153 3.476 4.019 0.232 - 4TET N4 154 3.593 3.930 0.233 - 4TET C86 155 3.353 3.926 0.218 - 4TET C87 156 3.753 3.924 -0.123 - 4TET C88 157 3.831 3.845 -0.034 - 4TET H58 158 3.675 3.553 -0.081 - 4TET H59 159 3.524 3.705 -0.219 - 4TET H60 160 3.413 4.249 -0.347 - 4TET H61 161 3.345 4.076 -0.766 - 4TET H62 162 3.516 4.110 -0.742 - 4TET H63 163 3.400 4.244 -0.781 - 4TET H64 164 3.468 3.917 -0.608 - 4TET H65 165 3.566 3.797 -0.423 - 4TET H66 166 3.610 4.340 -0.196 - 4TET H67 167 3.619 4.429 0.026 - 4TET H68 168 3.563 4.301 0.220 - 4TET H69 169 3.459 3.964 -0.037 - 4TET H70 170 3.468 4.075 0.326 - 4TET H71 171 3.601 3.869 0.151 - 4TET H72 172 3.264 3.988 0.211 - 4TET H73 173 3.352 3.860 0.307 - 4TET H74 174 3.357 3.858 0.132 - 4TET H75 175 3.776 4.029 -0.133 - 4TET H76 176 3.909 3.891 0.023 - 5CAP C89 177 3.716 3.053 0.886 - 5CAP O9 178 3.805 3.010 0.781 - 5CAP H77 179 3.624 3.096 0.843 - 5CAP H78 180 3.757 3.121 0.960 - 5CAP H79 181 3.688 2.964 0.942 - 6CAP C90 182 3.814 4.265 0.474 - 6CAP C91 183 3.855 4.134 0.396 - 6CAP C92 184 3.924 4.036 0.495 - 6CAP C93 185 3.946 4.166 0.278 - 6CAP O10 186 3.730 4.089 0.347 - 6CAP C94 187 3.710 3.971 0.280 - 6CAP O11 188 3.794 3.883 0.264 - 6CAP H80 189 3.786 4.345 0.405 - 6CAP H81 190 3.893 4.304 0.539 - 6CAP H82 191 3.730 4.248 0.542 - 6CAP H83 192 3.946 3.940 0.447 - 6CAP H84 193 3.852 4.013 0.575 - 6CAP H85 194 4.013 4.088 0.530 - 6CAP H86 195 3.976 4.070 0.234 - 6CAP H87 196 3.892 4.227 0.207 - 6CAP H88 197 4.036 4.209 0.322 - 4.35922 4.35922 4.35922 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 214000.0 - 197 - 1TET C1 1 4.321 2.814 0.724 - 1TET O1 2 4.246 2.860 0.811 - 1TET C2 3 4.261 2.776 0.589 - 1TET C3 4 4.130 2.804 0.556 - 1TET C4 5 4.072 2.771 0.433 - 1TET C5 6 4.152 2.703 0.336 - 1TET C6 7 4.096 2.666 0.203 - 1TET C7 8 4.018 2.761 0.133 - 1TET C8 9 3.958 2.722 0.010 - 1TET C9 10 3.996 2.602 -0.052 - 1TET O2 11 3.959 2.569 -0.179 - 1TET C10 12 3.834 2.622 -0.228 - 1TET C11 13 4.078 2.512 0.014 - 1TET C12 14 4.128 2.543 0.145 - 1TET C13 15 4.005 2.903 0.170 - 1TET C14 16 4.108 2.991 0.215 - 1TET C15 17 4.090 3.128 0.242 - 1TET C16 18 3.958 3.174 0.233 - 1TET C17 19 3.853 3.096 0.201 - 1TET C18 20 3.878 2.964 0.168 - 1TET C19 21 3.714 3.148 0.184 - 1TET N1 22 3.705 3.230 0.059 - 1TET C20 23 3.671 3.238 0.301 - 1TET C21 24 4.280 2.667 0.365 - 1TET C22 25 4.333 2.702 0.492 - 1TET H1 26 4.070 2.865 0.625 - 1TET H2 27 3.969 2.789 0.406 - 1TET H3 28 3.898 2.794 -0.046 - 1TET H4 29 3.764 2.628 -0.145 - 1TET H5 30 3.796 2.560 -0.309 - 1TET H6 31 3.851 2.719 -0.276 - 1TET H7 32 4.099 2.416 -0.032 - 1TET H8 33 4.192 2.468 0.191 - 1TET H9 34 4.204 2.940 0.211 - 1TET H10 35 4.170 3.200 0.257 - 1TET H11 36 3.940 3.279 0.251 - 1TET H12 37 3.794 2.900 0.142 - 1TET H13 38 3.643 3.065 0.188 - 1TET H14 39 3.769 3.310 0.055 - 1TET H15 40 3.698 3.203 0.401 - 1TET H16 41 3.562 3.248 0.290 - 1TET H17 42 3.710 3.339 0.285 - 1TET H18 43 4.338 2.603 0.298 - 1TET H19 44 4.433 2.672 0.521 - 2TET C23 45 3.658 3.181 -0.057 - 2TET O3 46 3.589 3.083 -0.059 - 2TET C24 47 3.680 3.260 -0.186 - 2TET C25 48 3.607 3.219 -0.302 - 2TET C26 49 3.611 3.296 -0.415 - 2TET C27 50 3.688 3.412 -0.426 - 2TET C28 51 3.685 3.492 -0.546 - 2TET C29 52 3.800 3.553 -0.607 - 2TET C30 53 3.777 3.637 -0.721 - 2TET C31 54 3.655 3.673 -0.772 - 2TET O4 55 3.652 3.768 -0.871 - 2TET C32 56 3.549 3.866 -0.854 - 2TET C33 57 3.548 3.610 -0.709 - 2TET C34 58 3.562 3.526 -0.600 - 2TET C35 59 3.945 3.517 -0.571 - 2TET C36 60 3.987 3.389 -0.540 - 2TET C37 61 4.118 3.359 -0.510 - 2TET C38 62 4.213 3.461 -0.513 - 2TET C39 63 4.177 3.597 -0.541 - 2TET C40 64 4.043 3.623 -0.570 - 2TET C41 65 4.279 3.710 -0.550 - 2TET N2 66 4.267 3.794 -0.433 - 2TET C42 67 4.269 3.788 -0.676 - 2TET C43 68 3.769 3.447 -0.314 - 2TET C44 69 3.761 3.374 -0.195 - 2TET H20 70 3.533 3.141 -0.294 - 2TET H21 71 3.544 3.263 -0.494 - 2TET H22 72 3.861 3.694 -0.760 - 2TET H23 73 3.584 3.959 -0.900 - 2TET H24 74 3.520 3.888 -0.750 - 2TET H25 75 3.458 3.827 -0.901 - 2TET H26 76 3.445 3.624 -0.743 - 2TET H27 77 3.471 3.486 -0.556 - 2TET H28 78 3.912 3.311 -0.550 - 2TET H29 79 4.154 3.259 -0.486 - 2TET H30 80 4.318 3.442 -0.496 - 2TET H31 81 4.007 3.723 -0.587 - 2TET H32 82 4.374 3.658 -0.559 - 2TET H33 83 4.176 3.804 -0.392 - 2TET H34 84 4.251 3.722 -0.763 - 2TET H35 85 4.366 3.835 -0.688 - 2TET H36 86 4.191 3.864 -0.670 - 2TET H37 87 3.827 3.539 -0.311 - 2TET H38 88 3.826 3.404 -0.114 - 3TET C45 89 4.372 3.850 -0.367 - 3TET O5 90 4.488 3.840 -0.407 - 3TET C46 91 4.344 3.923 -0.231 - 3TET C47 92 4.222 3.910 -0.165 - 3TET C48 93 4.204 3.968 -0.037 - 3TET C49 94 4.305 4.037 0.025 - 3TET C50 95 4.292 4.094 0.154 - 3TET C51 96 4.275 4.020 0.271 - 3TET C52 97 4.270 4.078 0.396 - 3TET C53 98 4.279 4.220 0.413 - 3TET O6 99 4.276 4.262 0.544 - 3TET C54 100 4.291 4.399 0.567 - 3TET C55 101 4.304 4.299 0.297 - 3TET C56 102 4.310 4.237 0.173 - 3TET C57 103 4.251 3.875 0.258 - 3TET C58 104 4.356 3.793 0.207 - 3TET C59 105 4.340 3.655 0.199 - 3TET C60 106 4.212 3.602 0.212 - 3TET C61 107 4.107 3.685 0.254 - 3TET C62 108 4.132 3.821 0.287 - 3TET C63 109 3.971 3.630 0.274 - 3TET N3 110 3.878 3.686 0.173 - 3TET C64 111 3.912 3.647 0.414 - 3TET C65 112 4.427 4.037 -0.036 - 3TET C66 113 4.446 3.990 -0.165 - 3TET H39 114 4.138 3.856 -0.209 - 3TET H40 115 4.106 3.965 0.009 - 3TET H41 116 4.255 4.014 0.481 - 3TET H42 117 4.381 4.437 0.517 - 3TET H43 118 4.291 4.419 0.674 - 3TET H44 119 4.210 4.452 0.515 - 3TET H45 120 4.320 4.406 0.292 - 3TET H46 121 4.323 4.299 0.085 - 3TET H47 122 4.455 3.832 0.186 - 3TET H48 123 4.423 3.589 0.176 - 3TET H49 124 4.199 3.495 0.195 - 3TET H50 125 4.048 3.884 0.312 - 3TET H51 126 3.979 3.525 0.244 - 3TET H52 127 3.877 3.788 0.171 - 3TET H53 128 3.883 3.749 0.435 - 3TET H54 129 3.993 3.609 0.478 - 3TET H55 130 3.821 3.585 0.419 - 3TET H56 131 4.504 4.094 0.014 - 3TET H57 132 4.544 3.996 -0.213 - 4TET C67 133 3.803 3.613 0.085 - 4TET O7 134 3.797 3.491 0.093 - 4TET C68 135 3.723 3.688 -0.013 - 4TET C69 136 3.601 3.631 -0.061 - 4TET C70 137 3.528 3.697 -0.155 - 4TET C71 138 3.561 3.820 -0.207 - 4TET C72 139 3.478 3.896 -0.305 - 4TET C73 140 3.446 4.034 -0.305 - 4TET C74 141 3.366 4.088 -0.408 - 4TET C75 142 3.313 4.009 -0.511 - 4TET O8 143 3.233 4.080 -0.603 - 4TET C76 144 3.189 4.006 -0.710 - 4TET C77 145 3.346 3.878 -0.515 - 4TET C78 146 3.425 3.820 -0.414 - 4TET C79 147 3.468 4.122 -0.194 - 4TET C80 148 3.498 4.261 -0.208 - 4TET C81 149 3.517 4.345 -0.093 - 4TET C82 150 3.504 4.291 0.034 - 4TET C83 151 3.471 4.155 0.052 - 4TET C84 152 3.454 4.072 -0.060 - 4TET C85 153 3.447 4.099 0.192 - 4TET N4 154 3.552 4.008 0.217 - 4TET C86 155 3.313 4.027 0.220 - 4TET C87 156 3.675 3.879 -0.154 - 4TET C88 157 3.754 3.818 -0.058 - 4TET H58 158 3.577 3.531 -0.030 - 4TET H59 159 3.437 3.643 -0.183 - 4TET H60 160 3.344 4.195 -0.407 - 4TET H61 161 3.266 3.951 -0.764 - 4TET H62 162 3.129 4.074 -0.772 - 4TET H63 163 3.114 3.935 -0.673 - 4TET H64 164 3.305 3.814 -0.592 - 4TET H65 165 3.457 3.717 -0.419 - 4TET H66 166 3.507 4.296 -0.310 - 4TET H67 167 3.529 4.452 -0.107 - 4TET H68 168 3.510 4.351 0.123 - 4TET H69 169 3.431 3.969 -0.034 - 4TET H70 170 3.448 4.182 0.263 - 4TET H71 171 3.555 3.921 0.164 - 4TET H72 172 3.314 4.019 0.328 - 4TET H73 173 3.327 3.927 0.177 - 4TET H74 174 3.226 4.080 0.181 - 4TET H75 175 3.700 3.982 -0.179 - 4TET H76 176 3.845 3.870 -0.028 - 5CAP C89 177 4.518 2.817 0.855 - 5CAP O9 178 4.455 2.808 0.727 - 5CAP H77 179 4.472 2.748 0.927 - 5CAP H78 180 4.506 2.918 0.895 - 5CAP H79 181 4.624 2.799 0.833 - 6CAP C90 182 3.797 4.391 0.303 - 6CAP C91 183 3.829 4.249 0.254 - 6CAP C92 184 3.933 4.189 0.355 - 6CAP C93 185 3.874 4.242 0.106 - 6CAP O10 186 3.703 4.185 0.263 - 6CAP C94 187 3.683 4.056 0.231 - 6CAP O11 188 3.763 3.971 0.217 - 6CAP H80 189 3.884 4.456 0.291 - 6CAP H81 190 3.777 4.395 0.411 - 6CAP H82 191 3.713 4.421 0.240 - 6CAP H83 192 3.882 4.157 0.445 - 6CAP H84 193 4.005 4.267 0.383 - 6CAP H85 194 3.985 4.103 0.310 - 6CAP H86 195 3.877 4.139 0.072 - 6CAP H87 196 3.801 4.293 0.042 - 6CAP H88 197 3.969 4.295 0.097 - 4.33328 4.33328 4.33328 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216000.0 - 197 - 1TET C1 1 3.732 2.806 0.640 - 1TET O1 2 3.645 2.721 0.664 - 1TET C2 3 3.820 2.790 0.525 - 1TET C3 4 3.777 2.722 0.412 - 1TET C4 5 3.876 2.682 0.317 - 1TET C5 6 4.003 2.729 0.326 - 1TET C6 7 4.095 2.688 0.225 - 1TET C7 8 4.170 2.772 0.138 - 1TET C8 9 4.266 2.717 0.049 - 1TET C9 10 4.300 2.587 0.045 - 1TET O2 11 4.399 2.540 -0.046 - 1TET C10 12 4.455 2.411 -0.020 - 1TET C11 13 4.228 2.502 0.132 - 1TET C12 14 4.127 2.550 0.215 - 1TET C13 15 4.138 2.918 0.132 - 1TET C14 16 4.238 3.016 0.153 - 1TET C15 17 4.202 3.145 0.163 - 1TET C16 18 4.066 3.183 0.155 - 1TET C17 19 3.961 3.091 0.126 - 1TET C18 20 4.004 2.957 0.109 - 1TET C19 21 3.816 3.136 0.134 - 1TET N1 22 3.780 3.231 0.026 - 1TET C20 23 3.783 3.197 0.269 - 1TET C21 24 4.045 2.807 0.434 - 1TET C22 25 3.955 2.843 0.531 - 1TET H1 26 3.675 2.686 0.400 - 1TET H2 27 3.849 2.623 0.230 - 1TET H3 28 4.309 2.793 -0.015 - 1TET H4 29 4.477 2.402 0.087 - 1TET H5 30 4.549 2.400 -0.073 - 1TET H6 31 4.391 2.329 -0.055 - 1TET H7 32 4.256 2.397 0.129 - 1TET H8 33 4.074 2.484 0.283 - 1TET H9 34 4.341 2.984 0.168 - 1TET H10 35 4.278 3.221 0.182 - 1TET H11 36 4.046 3.289 0.166 - 1TET H12 37 3.935 2.876 0.090 - 1TET H13 38 3.747 3.051 0.129 - 1TET H14 39 3.825 3.322 0.026 - 1TET H15 40 3.847 3.282 0.297 - 1TET H16 41 3.798 3.122 0.347 - 1TET H17 42 3.681 3.238 0.269 - 1TET H18 43 4.150 2.833 0.444 - 1TET H19 44 3.991 2.902 0.615 - 2TET C23 45 3.712 3.191 -0.087 - 2TET O3 46 3.665 3.078 -0.098 - 2TET C24 47 3.697 3.281 -0.200 - 2TET C25 48 3.596 3.272 -0.290 - 2TET C26 49 3.579 3.352 -0.399 - 2TET C27 50 3.667 3.461 -0.420 - 2TET C28 51 3.648 3.543 -0.541 - 2TET C29 52 3.749 3.576 -0.637 - 2TET C30 53 3.716 3.652 -0.754 - 2TET C31 54 3.588 3.697 -0.776 - 2TET O4 55 3.567 3.781 -0.886 - 2TET C32 56 3.437 3.841 -0.906 - 2TET C33 57 3.487 3.656 -0.685 - 2TET C34 58 3.516 3.582 -0.569 - 2TET C35 59 3.891 3.538 -0.621 - 2TET C36 60 3.918 3.405 -0.581 - 2TET C37 61 4.050 3.361 -0.583 - 2TET C38 62 4.155 3.444 -0.609 - 2TET C39 63 4.128 3.579 -0.651 - 2TET C40 64 3.993 3.625 -0.651 - 2TET C41 65 4.245 3.669 -0.685 - 2TET N2 66 4.237 3.768 -0.586 - 2TET C42 67 4.233 3.737 -0.822 - 2TET C43 68 3.770 3.481 -0.328 - 2TET C44 69 3.784 3.394 -0.224 - 2TET H20 70 3.526 3.191 -0.280 - 2TET H21 71 3.499 3.328 -0.470 - 2TET H22 72 3.791 3.672 -0.830 - 2TET H23 73 3.407 3.904 -0.821 - 2TET H24 74 3.349 3.778 -0.923 - 2TET H25 75 3.439 3.905 -0.994 - 2TET H26 76 3.385 3.682 -0.710 - 2TET H27 77 3.430 3.555 -0.509 - 2TET H28 78 3.842 3.330 -0.568 - 2TET H29 79 4.073 3.255 -0.573 - 2TET H30 80 4.255 3.403 -0.601 - 2TET H31 81 3.975 3.729 -0.674 - 2TET H32 82 4.337 3.612 -0.671 - 2TET H33 83 4.164 3.757 -0.517 - 2TET H34 84 4.316 3.805 -0.839 - 2TET H35 85 4.144 3.799 -0.843 - 2TET H36 86 4.233 3.655 -0.895 - 2TET H37 87 3.845 3.559 -0.341 - 2TET H38 88 3.869 3.414 -0.159 - 3TET C45 89 4.349 3.837 -0.542 - 3TET O5 90 4.453 3.833 -0.612 - 3TET C46 91 4.341 3.908 -0.411 - 3TET C47 92 4.226 3.892 -0.329 - 3TET C48 93 4.228 3.956 -0.202 - 3TET C49 94 4.332 4.051 -0.160 - 3TET C50 95 4.333 4.114 -0.025 - 3TET C51 96 4.300 4.050 0.098 - 3TET C52 97 4.308 4.119 0.213 - 3TET C53 98 4.329 4.254 0.219 - 3TET O6 99 4.335 4.317 0.342 - 3TET C54 100 4.246 4.430 0.353 - 3TET C55 101 4.355 4.326 0.097 - 3TET C56 102 4.351 4.255 -0.020 - 3TET C57 103 4.282 3.904 0.105 - 3TET C58 104 4.384 3.823 0.045 - 3TET C59 105 4.371 3.684 0.068 - 3TET C60 106 4.268 3.625 0.143 - 3TET C61 107 4.167 3.712 0.193 - 3TET C62 108 4.172 3.851 0.170 - 3TET C63 109 4.056 3.650 0.273 - 3TET N3 110 3.925 3.684 0.223 - 3TET C64 111 4.068 3.694 0.426 - 3TET C65 112 4.440 4.065 -0.246 - 3TET C66 113 4.440 3.996 -0.371 - 3TET H39 114 4.140 3.834 -0.359 - 3TET H40 115 4.141 3.957 -0.137 - 3TET H41 116 4.294 4.057 0.301 - 3TET H42 117 4.167 4.440 0.277 - 3TET H43 118 4.300 4.525 0.351 - 3TET H44 119 4.191 4.437 0.447 - 3TET H45 120 4.361 4.433 0.094 - 3TET H46 121 4.369 4.313 -0.110 - 3TET H47 122 4.465 3.864 -0.013 - 3TET H48 123 4.448 3.616 0.029 - 3TET H49 124 4.272 3.517 0.158 - 3TET H50 125 4.092 3.908 0.217 - 3TET H51 126 4.065 3.541 0.279 - 3TET H52 127 3.876 3.764 0.264 - 3TET H53 128 4.148 3.636 0.474 - 3TET H54 129 3.975 3.665 0.475 - 3TET H55 130 4.083 3.802 0.436 - 3TET H56 131 4.524 4.127 -0.217 - 3TET H57 132 4.527 4.016 -0.433 - 4TET C67 133 3.867 3.623 0.110 - 4TET O7 134 3.895 3.508 0.080 - 4TET C68 135 3.764 3.702 0.035 - 4TET C69 136 3.662 3.633 -0.032 - 4TET C70 137 3.568 3.701 -0.106 - 4TET C71 138 3.579 3.840 -0.123 - 4TET C72 139 3.476 3.909 -0.207 - 4TET C73 140 3.413 4.032 -0.174 - 4TET C74 141 3.326 4.081 -0.271 - 4TET C75 142 3.313 4.022 -0.400 - 4TET O8 143 3.237 4.082 -0.495 - 4TET C76 144 3.300 4.095 -0.627 - 4TET C77 145 3.380 3.904 -0.422 - 4TET C78 146 3.454 3.840 -0.325 - 4TET C79 147 3.428 4.118 -0.054 - 4TET C80 148 3.436 4.259 -0.066 - 4TET C81 149 3.455 4.341 0.049 - 4TET C82 150 3.480 4.281 0.169 - 4TET C83 151 3.473 4.139 0.181 - 4TET C84 152 3.441 4.058 0.075 - 4TET C85 153 3.505 4.075 0.316 - 4TET N4 154 3.623 3.987 0.308 - 4TET C86 155 3.377 3.993 0.352 - 4TET C87 156 3.678 3.908 -0.064 - 4TET C88 157 3.773 3.842 0.019 - 4TET H58 158 3.663 3.525 -0.018 - 4TET H59 159 3.490 3.641 -0.150 - 4TET H60 160 3.278 4.178 -0.253 - 4TET H61 161 3.408 4.107 -0.621 - 4TET H62 162 3.264 4.186 -0.676 - 4TET H63 163 3.268 4.007 -0.683 - 4TET H64 164 3.355 3.850 -0.514 - 4TET H65 165 3.508 3.748 -0.343 - 4TET H66 166 3.426 4.310 -0.161 - 4TET H67 167 3.458 4.450 0.045 - 4TET H68 168 3.512 4.336 0.256 - 4TET H69 169 3.422 3.952 0.078 - 4TET H70 170 3.523 4.143 0.399 - 4TET H71 171 3.623 3.928 0.226 - 4TET H72 172 3.289 4.057 0.338 - 4TET H73 173 3.376 3.966 0.458 - 4TET H74 174 3.373 3.899 0.297 - 4TET H75 175 3.686 4.015 -0.074 - 4TET H76 176 3.853 3.901 0.063 - 5CAP C89 177 3.671 2.928 0.839 - 5CAP O9 178 3.760 2.911 0.727 - 5CAP H77 179 3.580 2.973 0.797 - 5CAP H78 180 3.714 2.987 0.921 - 5CAP H79 181 3.646 2.837 0.895 - 6CAP C90 182 3.846 4.293 0.571 - 6CAP C91 183 3.887 4.174 0.488 - 6CAP C92 184 3.968 4.077 0.573 - 6CAP C93 185 3.971 4.224 0.372 - 6CAP O10 186 3.757 4.127 0.443 - 6CAP C94 187 3.744 4.025 0.362 - 6CAP O11 188 3.823 3.930 0.344 - 6CAP H80 189 3.785 4.254 0.653 - 6CAP H81 190 3.793 4.370 0.515 - 6CAP H82 191 3.935 4.334 0.618 - 6CAP H83 192 4.042 4.135 0.628 - 6CAP H84 193 4.022 3.999 0.517 - 6CAP H85 194 3.908 4.022 0.646 - 6CAP H86 195 4.061 4.262 0.419 - 6CAP H87 196 4.002 4.142 0.308 - 6CAP H88 197 3.913 4.297 0.313 - 4.33829 4.33829 4.33829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 218000.0 - 197 - 1TET C1 1 4.345 2.799 -0.192 - 1TET O1 2 4.454 2.747 -0.199 - 1TET C2 3 4.310 2.877 -0.073 - 1TET C3 4 4.379 2.858 0.047 - 1TET C4 5 4.351 2.932 0.160 - 1TET C5 6 4.248 3.028 0.156 - 1TET C6 7 4.208 3.097 0.278 - 1TET C7 8 4.068 3.106 0.311 - 1TET C8 9 4.034 3.163 0.432 - 1TET C9 10 4.129 3.219 0.518 - 1TET O2 11 4.101 3.282 0.638 - 1TET C10 12 3.979 3.247 0.707 - 1TET C11 13 4.267 3.206 0.486 - 1TET C12 14 4.305 3.146 0.369 - 1TET C13 15 3.953 3.058 0.236 - 1TET C14 16 3.941 2.921 0.190 - 1TET C15 17 3.829 2.885 0.107 - 1TET C16 18 3.722 2.973 0.092 - 1TET C17 19 3.721 3.098 0.153 - 1TET C18 20 3.841 3.142 0.217 - 1TET C19 21 3.597 3.183 0.150 - 1TET N1 22 3.605 3.247 0.020 - 1TET C20 23 3.583 3.286 0.262 - 1TET C21 24 4.185 3.046 0.028 - 1TET C22 25 4.213 2.972 -0.082 - 1TET H1 26 4.461 2.788 0.049 - 1TET H2 27 4.411 2.906 0.246 - 1TET H3 28 3.930 3.177 0.462 - 1TET H4 29 3.957 3.140 0.704 - 1TET H5 30 3.893 3.286 0.652 - 1TET H6 31 3.975 3.280 0.810 - 1TET H7 32 4.344 3.241 0.553 - 1TET H8 33 4.412 3.146 0.356 - 1TET H9 34 4.019 2.860 0.233 - 1TET H10 35 3.815 2.779 0.087 - 1TET H11 36 3.633 2.941 0.039 - 1TET H12 37 3.845 3.245 0.251 - 1TET H13 38 3.509 3.118 0.154 - 1TET H14 39 3.673 3.322 0.010 - 1TET H15 40 3.573 3.235 0.358 - 1TET H16 41 3.492 3.344 0.242 - 1TET H17 42 3.663 3.359 0.255 - 1TET H18 43 4.102 3.115 0.015 - 1TET H19 44 4.148 2.984 -0.168 - 2TET C23 45 3.546 3.203 -0.096 - 2TET O3 46 3.477 3.105 -0.097 - 2TET C24 47 3.564 3.271 -0.228 - 2TET C25 48 3.639 3.384 -0.248 - 2TET C26 49 3.659 3.451 -0.365 - 2TET C27 50 3.593 3.406 -0.479 - 2TET C28 51 3.603 3.476 -0.602 - 2TET C29 52 3.729 3.510 -0.666 - 2TET C30 53 3.726 3.592 -0.781 - 2TET C31 54 3.604 3.634 -0.843 - 2TET O4 55 3.593 3.701 -0.956 - 2TET C32 56 3.698 3.787 -1.008 - 2TET C33 57 3.485 3.596 -0.776 - 2TET C34 58 3.489 3.518 -0.664 - 2TET C35 59 3.860 3.451 -0.624 - 2TET C36 60 3.866 3.315 -0.586 - 2TET C37 61 3.985 3.260 -0.541 - 2TET C38 62 4.103 3.337 -0.535 - 2TET C39 63 4.096 3.469 -0.567 - 2TET C40 64 3.976 3.522 -0.627 - 2TET C41 65 4.228 3.558 -0.555 - 2TET N2 66 4.245 3.614 -0.418 - 2TET C42 67 4.235 3.667 -0.668 - 2TET C43 68 3.509 3.294 -0.473 - 2TET C44 69 3.495 3.228 -0.346 - 2TET H20 70 3.681 3.426 -0.157 - 2TET H21 71 3.709 3.547 -0.366 - 2TET H22 72 3.817 3.623 -0.830 - 2TET H23 73 3.767 3.716 -1.053 - 2TET H24 74 3.750 3.848 -0.932 - 2TET H25 75 3.667 3.856 -1.086 - 2TET H26 76 3.392 3.631 -0.820 - 2TET H27 77 3.395 3.487 -0.621 - 2TET H28 78 3.782 3.248 -0.597 - 2TET H29 79 3.996 3.157 -0.509 - 2TET H30 80 4.198 3.288 -0.513 - 2TET H31 81 3.977 3.625 -0.661 - 2TET H32 82 4.315 3.493 -0.571 - 2TET H33 83 4.166 3.600 -0.355 - 2TET H34 84 4.338 3.704 -0.676 - 2TET H35 85 4.165 3.742 -0.629 - 2TET H36 86 4.198 3.630 -0.764 - 2TET H37 87 3.470 3.269 -0.571 - 2TET H38 88 3.422 3.149 -0.331 - 3TET C45 89 4.355 3.663 -0.363 - 3TET O5 90 4.462 3.665 -0.432 - 3TET C46 91 4.358 3.745 -0.237 - 3TET C47 92 4.243 3.758 -0.159 - 3TET C48 93 4.243 3.830 -0.036 - 3TET C49 94 4.358 3.890 0.016 - 3TET C50 95 4.361 3.971 0.140 - 3TET C51 96 4.319 3.912 0.256 - 3TET C52 97 4.330 3.989 0.378 - 3TET C53 98 4.389 4.112 0.383 - 3TET O6 99 4.390 4.175 0.505 - 3TET C54 100 4.451 4.303 0.519 - 3TET C55 101 4.427 4.171 0.259 - 3TET C56 102 4.410 4.103 0.136 - 3TET C57 103 4.284 3.770 0.270 - 3TET C58 104 4.387 3.674 0.284 - 3TET C59 105 4.356 3.534 0.289 - 3TET C60 106 4.222 3.496 0.284 - 3TET C61 107 4.113 3.591 0.277 - 3TET C62 108 4.154 3.727 0.279 - 3TET C63 109 3.970 3.545 0.280 - 3TET N3 110 3.883 3.627 0.195 - 3TET C64 111 3.913 3.549 0.415 - 3TET C65 112 4.466 3.890 -0.073 - 3TET C66 113 4.474 3.816 -0.191 - 3TET H39 114 4.145 3.727 -0.191 - 3TET H40 115 4.155 3.833 0.028 - 3TET H41 116 4.297 3.943 0.471 - 3TET H42 117 4.559 4.298 0.504 - 3TET H43 118 4.425 4.339 0.618 - 3TET H44 119 4.414 4.371 0.442 - 3TET H45 120 4.470 4.270 0.248 - 3TET H46 121 4.445 4.149 0.045 - 3TET H47 122 4.494 3.696 0.284 - 3TET H48 123 4.441 3.467 0.298 - 3TET H49 124 4.200 3.390 0.289 - 3TET H50 125 4.075 3.801 0.283 - 3TET H51 126 3.970 3.438 0.256 - 3TET H52 127 3.865 3.722 0.226 - 3TET H53 128 3.819 3.494 0.420 - 3TET H54 129 3.898 3.652 0.448 - 3TET H55 130 3.980 3.509 0.492 - 3TET H56 131 4.563 3.930 -0.048 - 3TET H57 132 4.570 3.807 -0.241 - 4TET C67 133 3.796 3.577 0.107 - 4TET O7 134 3.810 3.455 0.077 - 4TET C68 135 3.703 3.671 0.043 - 4TET C69 136 3.575 3.626 0.021 - 4TET C70 137 3.483 3.706 -0.038 - 4TET C71 138 3.512 3.834 -0.088 - 4TET C72 139 3.406 3.904 -0.164 - 4TET C73 140 3.371 4.034 -0.142 - 4TET C74 141 3.277 4.098 -0.229 - 4TET C75 142 3.218 4.027 -0.335 - 4TET O8 143 3.139 4.105 -0.415 - 4TET C76 144 3.090 4.043 -0.535 - 4TET C77 145 3.256 3.893 -0.358 - 4TET C78 146 3.340 3.828 -0.262 - 4TET C79 147 3.433 4.112 -0.037 - 4TET C80 148 3.489 4.233 -0.072 - 4TET C81 149 3.556 4.310 0.029 - 4TET C82 150 3.570 4.265 0.156 - 4TET C83 151 3.504 4.143 0.192 - 4TET C84 152 3.438 4.068 0.095 - 4TET C85 153 3.528 4.079 0.327 - 4TET N4 154 3.631 3.971 0.319 - 4TET C86 155 3.403 4.018 0.390 - 4TET C87 156 3.638 3.882 -0.062 - 4TET C88 157 3.736 3.803 0.005 - 4TET H58 158 3.540 3.528 0.053 - 4TET H59 159 3.388 3.659 -0.058 - 4TET H60 160 3.245 4.201 -0.214 - 4TET H61 161 3.074 4.115 -0.615 - 4TET H62 162 2.995 3.993 -0.515 - 4TET H63 163 3.164 3.976 -0.579 - 4TET H64 164 3.208 3.834 -0.436 - 4TET H65 165 3.362 3.723 -0.278 - 4TET H66 166 3.483 4.271 -0.173 - 4TET H67 167 3.590 4.408 0.002 - 4TET H68 168 3.625 4.320 0.232 - 4TET H69 169 3.384 3.978 0.119 - 4TET H70 170 3.559 4.151 0.404 - 4TET H71 171 3.606 3.876 0.294 - 4TET H72 172 3.388 3.922 0.337 - 4TET H73 173 3.316 4.081 0.373 - 4TET H74 174 3.406 4.000 0.497 - 4TET H75 175 3.664 3.979 -0.105 - 4TET H76 176 3.833 3.848 0.021 - 5CAP C89 177 4.299 2.715 -0.403 - 5CAP O9 178 4.252 2.791 -0.293 - 5CAP H77 179 4.324 2.610 -0.384 - 5CAP H78 180 4.380 2.776 -0.443 - 5CAP H79 181 4.217 2.705 -0.475 - 6CAP C90 182 3.941 4.325 0.397 - 6CAP C91 183 3.942 4.170 0.361 - 6CAP C92 184 4.000 4.106 0.486 - 6CAP C93 185 4.016 4.143 0.234 - 6CAP O10 186 3.807 4.129 0.360 - 6CAP C94 187 3.764 4.005 0.320 - 6CAP O11 188 3.833 3.907 0.295 - 6CAP H80 189 4.045 4.357 0.418 - 6CAP H81 190 3.878 4.355 0.481 - 6CAP H82 191 3.899 4.379 0.312 - 6CAP H83 192 4.085 4.164 0.523 - 6CAP H84 193 4.036 4.005 0.466 - 6CAP H85 194 3.927 4.109 0.567 - 6CAP H86 195 4.029 4.035 0.222 - 6CAP H87 196 3.949 4.180 0.155 - 6CAP H88 197 4.109 4.200 0.235 - 4.35018 4.35018 4.35018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 220000.0 - 197 - 1TET C1 1 4.506 2.944 0.573 - 1TET O1 2 4.451 3.027 0.645 - 1TET C2 3 4.414 2.858 0.501 - 1TET C3 4 4.279 2.897 0.498 - 1TET C4 5 4.192 2.823 0.421 - 1TET C5 6 4.233 2.714 0.346 - 1TET C6 7 4.132 2.644 0.262 - 1TET C7 8 4.037 2.716 0.172 - 1TET C8 9 3.942 2.640 0.105 - 1TET C9 10 3.934 2.502 0.114 - 1TET O2 11 3.828 2.441 0.044 - 1TET C10 12 3.798 2.305 0.090 - 1TET C11 13 4.033 2.435 0.197 - 1TET C12 14 4.125 2.508 0.266 - 1TET C13 15 4.042 2.859 0.143 - 1TET C14 16 4.160 2.935 0.120 - 1TET C15 17 4.159 3.068 0.088 - 1TET C16 18 4.032 3.137 0.093 - 1TET C17 19 3.912 3.066 0.118 - 1TET C18 20 3.916 2.927 0.140 - 1TET C19 21 3.778 3.136 0.139 - 1TET N1 22 3.760 3.218 0.015 - 1TET C20 23 3.787 3.220 0.271 - 1TET C21 24 4.367 2.682 0.348 - 1TET C22 25 4.461 2.754 0.425 - 1TET H1 26 4.233 2.980 0.551 - 1TET H2 27 4.089 2.859 0.426 - 1TET H3 28 3.868 2.687 0.041 - 1TET H4 29 3.863 2.236 0.037 - 1TET H5 30 3.695 2.277 0.070 - 1TET H6 31 3.804 2.301 0.199 - 1TET H7 32 4.020 2.327 0.204 - 1TET H8 33 4.194 2.451 0.328 - 1TET H9 34 4.262 2.897 0.122 - 1TET H10 35 4.247 3.126 0.066 - 1TET H11 36 4.030 3.246 0.088 - 1TET H12 37 3.829 2.868 0.162 - 1TET H13 38 3.698 3.062 0.151 - 1TET H14 39 3.782 3.317 0.020 - 1TET H15 40 3.868 3.293 0.267 - 1TET H16 41 3.794 3.153 0.357 - 1TET H17 42 3.690 3.267 0.291 - 1TET H18 43 4.409 2.606 0.284 - 1TET H19 44 4.568 2.732 0.422 - 2TET C23 45 3.691 3.175 -0.095 - 2TET O3 46 3.631 3.070 -0.086 - 2TET C24 47 3.676 3.259 -0.211 - 2TET C25 48 3.743 3.381 -0.225 - 2TET C26 49 3.724 3.460 -0.338 - 2TET C27 50 3.640 3.420 -0.443 - 2TET C28 51 3.613 3.515 -0.556 - 2TET C29 52 3.725 3.574 -0.633 - 2TET C30 53 3.697 3.662 -0.731 - 2TET C31 54 3.562 3.699 -0.762 - 2TET O4 55 3.543 3.782 -0.864 - 2TET C32 56 3.425 3.762 -0.946 - 2TET C33 57 3.456 3.641 -0.682 - 2TET C34 58 3.482 3.547 -0.582 - 2TET C35 59 3.870 3.556 -0.598 - 2TET C36 60 3.920 3.425 -0.596 - 2TET C37 61 4.051 3.402 -0.565 - 2TET C38 62 4.138 3.511 -0.565 - 2TET C39 63 4.095 3.642 -0.570 - 2TET C40 64 3.955 3.667 -0.583 - 2TET C41 65 4.194 3.759 -0.574 - 2TET N2 66 4.180 3.811 -0.442 - 2TET C42 67 4.160 3.864 -0.682 - 2TET C43 68 3.582 3.293 -0.435 - 2TET C44 69 3.597 3.216 -0.323 - 2TET H20 70 3.800 3.428 -0.145 - 2TET H21 71 3.765 3.560 -0.339 - 2TET H22 72 3.775 3.707 -0.791 - 2TET H23 73 3.444 3.793 -1.048 - 2TET H24 74 3.342 3.819 -0.904 - 2TET H25 75 3.395 3.656 -0.948 - 2TET H26 76 3.353 3.672 -0.688 - 2TET H27 77 3.394 3.512 -0.528 - 2TET H28 78 3.851 3.343 -0.608 - 2TET H29 79 4.089 3.301 -0.554 - 2TET H30 80 4.241 3.488 -0.540 - 2TET H31 81 3.913 3.767 -0.582 - 2TET H32 82 4.294 3.722 -0.592 - 2TET H33 83 4.092 3.815 -0.390 - 2TET H34 84 4.246 3.931 -0.690 - 2TET H35 85 4.069 3.918 -0.658 - 2TET H36 86 4.145 3.816 -0.779 - 2TET H37 87 3.520 3.254 -0.514 - 2TET H38 88 3.543 3.122 -0.312 - 3TET C45 89 4.281 3.882 -0.378 - 3TET O5 90 4.387 3.899 -0.444 - 3TET C46 91 4.272 3.953 -0.248 - 3TET C47 92 4.156 3.958 -0.175 - 3TET C48 93 4.145 4.017 -0.054 - 3TET C49 94 4.256 4.067 0.009 - 3TET C50 95 4.248 4.108 0.143 - 3TET C51 96 4.195 4.019 0.250 - 3TET C52 97 4.201 4.063 0.378 - 3TET C53 98 4.239 4.196 0.415 - 3TET O6 99 4.221 4.245 0.543 - 3TET C54 100 4.238 4.152 0.653 - 3TET C55 101 4.284 4.275 0.316 - 3TET C56 102 4.292 4.237 0.181 - 3TET C57 103 4.167 3.877 0.218 - 3TET C58 104 4.262 3.795 0.162 - 3TET C59 105 4.247 3.660 0.156 - 3TET C60 106 4.128 3.598 0.212 - 3TET C61 107 4.030 3.679 0.271 - 3TET C62 108 4.048 3.817 0.270 - 3TET C63 109 3.899 3.619 0.329 - 3TET N3 110 3.799 3.670 0.232 - 3TET C64 111 3.868 3.645 0.476 - 3TET C65 112 4.372 4.067 -0.067 - 3TET C66 113 4.385 4.016 -0.192 - 3TET H39 114 4.064 3.914 -0.212 - 3TET H40 115 4.049 4.016 -0.002 - 3TET H41 116 4.166 3.991 0.453 - 3TET H42 117 4.297 4.064 0.627 - 3TET H43 118 4.139 4.128 0.693 - 3TET H44 119 4.279 4.202 0.741 - 3TET H45 120 4.306 4.377 0.344 - 3TET H46 121 4.316 4.302 0.098 - 3TET H47 122 4.345 3.834 0.103 - 3TET H48 123 4.315 3.591 0.108 - 3TET H49 124 4.125 3.488 0.215 - 3TET H50 125 3.969 3.882 0.312 - 3TET H51 126 3.905 3.510 0.325 - 3TET H52 127 3.777 3.769 0.238 - 3TET H53 128 3.948 3.613 0.544 - 3TET H54 129 3.783 3.581 0.505 - 3TET H55 130 3.844 3.751 0.485 - 3TET H56 131 4.462 4.102 -0.017 - 3TET H57 132 4.480 4.020 -0.245 - 4TET C67 133 3.771 3.614 0.114 - 4TET O7 134 3.802 3.497 0.084 - 4TET C68 135 3.723 3.710 0.007 - 4TET C69 136 3.621 3.665 -0.083 - 4TET C70 137 3.567 3.745 -0.180 - 4TET C71 138 3.623 3.874 -0.198 - 4TET C72 139 3.574 3.958 -0.312 - 4TET C73 140 3.522 4.090 -0.296 - 4TET C74 141 3.485 4.158 -0.410 - 4TET C75 142 3.492 4.101 -0.539 - 4TET O8 143 3.455 4.172 -0.646 - 4TET C76 144 3.496 4.135 -0.782 - 4TET C77 145 3.537 3.968 -0.548 - 4TET C78 146 3.581 3.898 -0.435 - 4TET C79 147 3.505 4.159 -0.167 - 4TET C80 148 3.523 4.298 -0.155 - 4TET C81 149 3.516 4.363 -0.030 - 4TET C82 150 3.465 4.289 0.081 - 4TET C83 151 3.442 4.151 0.067 - 4TET C84 152 3.459 4.092 -0.056 - 4TET C85 153 3.421 4.066 0.186 - 4TET N4 154 3.533 3.985 0.205 - 4TET C86 155 3.288 3.988 0.177 - 4TET C87 156 3.719 3.926 -0.108 - 4TET C88 157 3.772 3.843 -0.001 - 4TET H58 158 3.578 3.565 -0.074 - 4TET H59 159 3.496 3.707 -0.252 - 4TET H60 160 3.441 4.257 -0.399 - 4TET H61 161 3.605 4.135 -0.794 - 4TET H62 162 3.460 4.213 -0.851 - 4TET H63 163 3.444 4.042 -0.804 - 4TET H64 164 3.547 3.918 -0.644 - 4TET H65 165 3.614 3.795 -0.443 - 4TET H66 166 3.563 4.347 -0.242 - 4TET H67 167 3.543 4.468 -0.023 - 4TET H68 168 3.460 4.326 0.183 - 4TET H69 169 3.424 3.991 -0.071 - 4TET H70 170 3.406 4.131 0.273 - 4TET H71 171 3.544 3.897 0.153 - 4TET H72 172 3.200 4.052 0.164 - 4TET H73 173 3.274 3.938 0.274 - 4TET H74 174 3.288 3.912 0.099 - 4TET H75 175 3.751 4.027 -0.127 - 4TET H76 176 3.849 3.879 0.066 - 5CAP C89 177 4.727 3.013 0.633 - 5CAP O9 178 4.639 2.931 0.552 - 5CAP H77 179 4.830 2.976 0.637 - 5CAP H78 180 4.683 3.008 0.732 - 5CAP H79 181 4.741 3.116 0.600 - 6CAP C90 182 3.879 4.190 0.201 - 6CAP C91 183 3.794 4.216 0.324 - 6CAP C92 184 3.785 4.369 0.329 - 6CAP C93 185 3.842 4.171 0.463 - 6CAP O10 186 3.660 4.163 0.300 - 6CAP C94 187 3.653 4.029 0.263 - 6CAP O11 188 3.731 3.940 0.283 - 6CAP H80 189 3.968 4.254 0.203 - 6CAP H81 190 3.824 4.201 0.107 - 6CAP H82 191 3.918 4.089 0.213 - 6CAP H83 192 3.747 4.413 0.236 - 6CAP H84 193 3.882 4.416 0.353 - 6CAP H85 194 3.716 4.399 0.408 - 6CAP H86 195 3.875 4.067 0.459 - 6CAP H87 196 3.929 4.230 0.495 - 6CAP H88 197 3.769 4.183 0.543 - 4.35594 4.35594 4.35594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224000.0 - 197 - 1TET C1 1 3.867 2.343 0.162 - 1TET O1 2 3.748 2.332 0.126 - 1TET C2 3 3.934 2.470 0.148 - 1TET C3 4 3.857 2.589 0.120 - 1TET C4 5 3.921 2.705 0.089 - 1TET C5 6 4.063 2.712 0.086 - 1TET C6 7 4.126 2.833 0.049 - 1TET C7 8 4.107 2.957 0.120 - 1TET C8 9 4.168 3.074 0.087 - 1TET C9 10 4.248 3.081 -0.026 - 1TET O2 11 4.300 3.206 -0.049 - 1TET C10 12 4.373 3.222 -0.168 - 1TET C11 13 4.269 2.966 -0.107 - 1TET C12 14 4.209 2.842 -0.066 - 1TET C13 15 4.019 2.956 0.240 - 1TET C14 16 4.021 2.868 0.346 - 1TET C15 17 3.929 2.883 0.447 - 1TET C16 18 3.836 2.988 0.453 - 1TET C17 19 3.829 3.080 0.352 - 1TET C18 20 3.921 3.060 0.248 - 1TET C19 21 3.740 3.204 0.360 - 1TET N1 22 3.707 3.262 0.227 - 1TET C20 23 3.806 3.307 0.448 - 1TET C21 24 4.135 2.593 0.113 - 1TET C22 25 4.072 2.475 0.152 - 1TET H1 26 3.749 2.581 0.117 - 1TET H2 27 3.869 2.800 0.077 - 1TET H3 28 4.147 3.166 0.141 - 1TET H4 29 4.314 3.178 -0.250 - 1TET H5 30 4.468 3.167 -0.172 - 1TET H6 31 4.394 3.328 -0.184 - 1TET H7 32 4.336 2.966 -0.192 - 1TET H8 33 4.233 2.760 -0.133 - 1TET H9 34 4.100 2.794 0.344 - 1TET H10 35 3.935 2.814 0.530 - 1TET H11 36 3.789 2.998 0.551 - 1TET H12 37 3.914 3.120 0.158 - 1TET H13 38 3.649 3.177 0.415 - 1TET H14 39 3.746 3.353 0.198 - 1TET H15 40 3.903 3.337 0.409 - 1TET H16 41 3.818 3.266 0.548 - 1TET H17 42 3.738 3.393 0.441 - 1TET H18 43 4.243 2.605 0.107 - 1TET H19 44 4.131 2.385 0.166 - 2TET C23 45 3.636 3.196 0.127 - 2TET O3 46 3.582 3.086 0.159 - 2TET C24 47 3.616 3.243 -0.009 - 2TET C25 48 3.674 3.367 -0.049 - 2TET C26 49 3.654 3.415 -0.179 - 2TET C27 50 3.590 3.345 -0.275 - 2TET C28 51 3.575 3.407 -0.410 - 2TET C29 52 3.681 3.459 -0.490 - 2TET C30 53 3.650 3.510 -0.612 - 2TET C31 54 3.520 3.516 -0.660 - 2TET O4 55 3.498 3.568 -0.785 - 2TET C32 56 3.380 3.522 -0.856 - 2TET C33 57 3.420 3.455 -0.582 - 2TET C34 58 3.446 3.404 -0.461 - 2TET C35 59 3.826 3.443 -0.455 - 2TET C36 60 3.868 3.320 -0.405 - 2TET C37 61 4.005 3.302 -0.366 - 2TET C38 62 4.095 3.407 -0.389 - 2TET C39 63 4.055 3.522 -0.458 - 2TET C40 64 3.917 3.543 -0.480 - 2TET C41 65 4.162 3.622 -0.490 - 2TET N2 66 4.161 3.718 -0.383 - 2TET C42 67 4.151 3.696 -0.622 - 2TET C43 68 3.539 3.216 -0.237 - 2TET C44 69 3.555 3.167 -0.109 - 2TET H20 70 3.730 3.430 0.020 - 2TET H21 71 3.703 3.507 -0.212 - 2TET H22 72 3.730 3.549 -0.674 - 2TET H23 73 3.292 3.578 -0.825 - 2TET H24 74 3.374 3.414 -0.841 - 2TET H25 75 3.385 3.534 -0.965 - 2TET H26 76 3.316 3.444 -0.611 - 2TET H27 77 3.363 3.358 -0.408 - 2TET H28 78 3.807 3.235 -0.378 - 2TET H29 79 4.037 3.212 -0.314 - 2TET H30 80 4.199 3.397 -0.362 - 2TET H31 81 3.878 3.637 -0.518 - 2TET H32 82 4.259 3.570 -0.488 - 2TET H33 83 4.072 3.741 -0.339 - 2TET H34 84 4.103 3.793 -0.609 - 2TET H35 85 4.107 3.635 -0.702 - 2TET H36 86 4.253 3.720 -0.653 - 2TET H37 87 3.478 3.156 -0.304 - 2TET H38 88 3.505 3.077 -0.075 - 3TET C45 89 4.286 3.767 -0.327 - 3TET O5 90 4.389 3.751 -0.396 - 3TET C46 91 4.298 3.854 -0.214 - 3TET C47 92 4.188 3.866 -0.122 - 3TET C48 93 4.202 3.950 -0.013 - 3TET C49 94 4.319 4.026 0.005 - 3TET C50 95 4.339 4.111 0.123 - 3TET C51 96 4.316 4.064 0.259 - 3TET C52 97 4.352 4.142 0.370 - 3TET C53 98 4.416 4.267 0.348 - 3TET O6 99 4.462 4.334 0.455 - 3TET C54 100 4.519 4.463 0.441 - 3TET C55 101 4.429 4.317 0.220 - 3TET C56 102 4.394 4.240 0.111 - 3TET C57 103 4.278 3.919 0.287 - 3TET C58 104 4.372 3.821 0.258 - 3TET C59 105 4.337 3.688 0.291 - 3TET C60 106 4.208 3.659 0.339 - 3TET C61 107 4.110 3.757 0.342 - 3TET C62 108 4.150 3.893 0.327 - 3TET C63 109 3.967 3.725 0.385 - 3TET N3 110 3.886 3.768 0.271 - 3TET C64 111 3.929 3.801 0.513 - 3TET C65 112 4.415 4.030 -0.100 - 3TET C66 113 4.402 3.945 -0.205 - 3TET H39 114 4.098 3.806 -0.128 - 3TET H40 115 4.121 3.963 0.059 - 3TET H41 116 4.347 4.093 0.466 - 3TET H42 117 4.453 4.531 0.387 - 3TET H43 118 4.615 4.446 0.392 - 3TET H44 119 4.544 4.509 0.537 - 3TET H45 120 4.478 4.411 0.199 - 3TET H46 121 4.407 4.283 0.013 - 3TET H47 122 4.464 3.852 0.208 - 3TET H48 123 4.413 3.616 0.268 - 3TET H49 124 4.186 3.558 0.372 - 3TET H50 125 4.076 3.973 0.334 - 3TET H51 126 3.962 3.616 0.398 - 3TET H52 127 3.898 3.863 0.235 - 3TET H53 128 3.958 3.907 0.509 - 3TET H54 129 3.974 3.760 0.603 - 3TET H55 130 3.822 3.789 0.529 - 3TET H56 131 4.509 4.083 -0.087 - 3TET H57 132 4.482 3.951 -0.280 - 4TET C67 133 3.777 3.697 0.211 - 4TET O7 134 3.749 3.586 0.252 - 4TET C68 135 3.715 3.751 0.090 - 4TET C69 136 3.580 3.707 0.060 - 4TET C70 137 3.515 3.752 -0.059 - 4TET C71 138 3.576 3.851 -0.137 - 4TET C72 139 3.511 3.900 -0.263 - 4TET C73 140 3.497 4.035 -0.302 - 4TET C74 141 3.439 4.066 -0.427 - 4TET C75 142 3.388 3.969 -0.510 - 4TET O8 143 3.326 4.008 -0.630 - 4TET C76 144 3.321 3.925 -0.744 - 4TET C77 145 3.411 3.836 -0.475 - 4TET C78 146 3.466 3.802 -0.352 - 4TET C79 147 3.541 4.149 -0.212 - 4TET C80 148 3.617 4.248 -0.267 - 4TET C81 149 3.667 4.357 -0.191 - 4TET C82 150 3.640 4.364 -0.052 - 4TET C83 151 3.567 4.259 0.007 - 4TET C84 152 3.516 4.152 -0.073 - 4TET C85 153 3.558 4.256 0.161 - 4TET N4 154 3.648 4.149 0.212 - 4TET C86 155 3.422 4.222 0.226 - 4TET C87 156 3.699 3.904 -0.096 - 4TET C88 157 3.767 3.852 0.014 - 4TET H58 158 3.530 3.640 0.130 - 4TET H59 159 3.414 3.716 -0.076 - 4TET H60 160 3.415 4.165 -0.463 - 4TET H61 161 3.312 3.987 -0.834 - 4TET H62 162 3.236 3.858 -0.734 - 4TET H63 163 3.415 3.872 -0.764 - 4TET H64 164 3.369 3.753 -0.531 - 4TET H65 165 3.485 3.697 -0.330 - 4TET H66 166 3.639 4.240 -0.372 - 4TET H67 167 3.735 4.425 -0.239 - 4TET H68 168 3.684 4.442 0.008 - 4TET H69 169 3.455 4.073 -0.033 - 4TET H70 170 3.586 4.353 0.201 - 4TET H71 171 3.626 4.053 0.187 - 4TET H72 172 3.340 4.287 0.193 - 4TET H73 173 3.427 4.235 0.335 - 4TET H74 174 3.400 4.116 0.209 - 4TET H75 175 3.735 3.990 -0.153 - 4TET H76 176 3.866 3.892 0.037 - 5CAP C89 177 3.885 2.114 0.224 - 5CAP O9 178 3.941 2.244 0.222 - 5CAP H77 179 3.912 2.069 0.128 - 5CAP H78 180 3.776 2.115 0.231 - 5CAP H79 181 3.933 2.057 0.305 - 6CAP C90 182 4.030 4.264 0.109 - 6CAP C91 183 3.964 4.338 0.219 - 6CAP C92 184 3.968 4.487 0.185 - 6CAP C93 185 4.040 4.329 0.349 - 6CAP O10 186 3.823 4.306 0.222 - 6CAP C94 187 3.783 4.171 0.239 - 6CAP O11 188 3.860 4.077 0.252 - 6CAP H80 189 4.056 4.163 0.142 - 6CAP H81 190 4.127 4.308 0.086 - 6CAP H82 191 3.966 4.254 0.020 - 6CAP H83 192 3.923 4.508 0.087 - 6CAP H84 193 4.071 4.525 0.187 - 6CAP H85 194 3.901 4.540 0.252 - 6CAP H86 195 3.981 4.375 0.429 - 6CAP H87 196 4.048 4.220 0.365 - 6CAP H88 197 4.139 4.378 0.344 - 4.33214 4.33214 4.33214 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226000.0 - 197 - 1TET C1 1 4.269 2.616 -0.094 - 1TET O1 2 4.302 2.509 -0.052 - 1TET C2 3 4.241 2.727 0.004 - 1TET C3 4 4.275 2.698 0.137 - 1TET C4 5 4.263 2.807 0.228 - 1TET C5 6 4.215 2.927 0.192 - 1TET C6 7 4.197 3.026 0.295 - 1TET C7 8 4.067 3.069 0.333 - 1TET C8 9 4.054 3.179 0.422 - 1TET C9 10 4.164 3.246 0.469 - 1TET O2 11 4.141 3.342 0.566 - 1TET C10 12 4.246 3.422 0.619 - 1TET C11 13 4.293 3.200 0.434 - 1TET C12 14 4.306 3.091 0.344 - 1TET C13 15 3.936 3.001 0.300 - 1TET C14 16 3.914 2.864 0.317 - 1TET C15 17 3.783 2.815 0.312 - 1TET C16 18 3.684 2.903 0.271 - 1TET C17 19 3.706 3.035 0.234 - 1TET C18 20 3.837 3.085 0.248 - 1TET C19 21 3.595 3.115 0.177 - 1TET N1 22 3.616 3.194 0.056 - 1TET C20 23 3.548 3.212 0.290 - 1TET C21 24 4.179 2.952 0.062 - 1TET C22 25 4.202 2.853 -0.038 - 1TET H1 26 4.309 2.600 0.167 - 1TET H2 27 4.291 2.795 0.332 - 1TET H3 28 3.956 3.214 0.450 - 1TET H4 29 4.311 3.374 0.693 - 1TET H5 30 4.202 3.513 0.662 - 1TET H6 31 4.306 3.461 0.537 - 1TET H7 32 4.383 3.245 0.475 - 1TET H8 33 4.406 3.059 0.317 - 1TET H9 34 3.992 2.793 0.339 - 1TET H10 35 3.766 2.708 0.320 - 1TET H11 36 3.584 2.867 0.251 - 1TET H12 37 3.851 3.191 0.233 - 1TET H13 38 3.511 3.047 0.165 - 1TET H14 39 3.654 3.289 0.060 - 1TET H15 40 3.631 3.275 0.324 - 1TET H16 41 3.516 3.154 0.377 - 1TET H17 42 3.463 3.276 0.262 - 1TET H18 43 4.132 3.049 0.046 - 1TET H19 44 4.177 2.872 -0.142 - 2TET C23 45 3.556 3.168 -0.062 - 2TET O3 46 3.511 3.054 -0.082 - 2TET C24 47 3.560 3.257 -0.176 - 2TET C25 48 3.641 3.368 -0.184 - 2TET C26 49 3.644 3.456 -0.300 - 2TET C27 50 3.563 3.423 -0.409 - 2TET C28 51 3.548 3.505 -0.530 - 2TET C29 52 3.659 3.557 -0.610 - 2TET C30 53 3.631 3.648 -0.711 - 2TET C31 54 3.502 3.672 -0.753 - 2TET O4 55 3.467 3.753 -0.855 - 2TET C32 56 3.555 3.757 -0.970 - 2TET C33 57 3.400 3.624 -0.675 - 2TET C34 58 3.421 3.536 -0.573 - 2TET C35 59 3.801 3.523 -0.583 - 2TET C36 60 3.831 3.392 -0.542 - 2TET C37 61 3.967 3.353 -0.514 - 2TET C38 62 4.071 3.448 -0.535 - 2TET C39 63 4.043 3.577 -0.576 - 2TET C40 64 3.908 3.611 -0.594 - 2TET C41 65 4.158 3.669 -0.590 - 2TET N2 66 4.171 3.741 -0.465 - 2TET C42 67 4.127 3.769 -0.697 - 2TET C43 68 3.489 3.301 -0.401 - 2TET C44 69 3.481 3.228 -0.285 - 2TET H20 70 3.712 3.393 -0.106 - 2TET H21 71 3.707 3.542 -0.310 - 2TET H22 72 3.712 3.706 -0.755 - 2TET H23 73 3.631 3.836 -0.958 - 2TET H24 74 3.489 3.785 -1.051 - 2TET H25 75 3.599 3.661 -0.998 - 2TET H26 76 3.299 3.653 -0.703 - 2TET H27 77 3.333 3.505 -0.518 - 2TET H28 78 3.749 3.322 -0.538 - 2TET H29 79 3.980 3.254 -0.474 - 2TET H30 80 4.173 3.417 -0.515 - 2TET H31 81 3.888 3.714 -0.622 - 2TET H32 82 4.251 3.617 -0.618 - 2TET H33 83 4.113 3.704 -0.390 - 2TET H34 84 4.221 3.813 -0.729 - 2TET H35 85 4.059 3.845 -0.660 - 2TET H36 86 4.085 3.712 -0.781 - 2TET H37 87 3.423 3.270 -0.481 - 2TET H38 88 3.414 3.142 -0.289 - 3TET C45 89 4.283 3.818 -0.422 - 3TET O5 90 4.369 3.852 -0.504 - 3TET C46 91 4.304 3.853 -0.281 - 3TET C47 92 4.213 3.825 -0.175 - 3TET C48 93 4.233 3.868 -0.042 - 3TET C49 94 4.354 3.927 -0.001 - 3TET C50 95 4.377 3.961 0.138 - 3TET C51 96 4.322 3.893 0.254 - 3TET C52 97 4.330 3.948 0.384 - 3TET C53 98 4.381 4.077 0.404 - 3TET O6 99 4.385 4.139 0.530 - 3TET C54 100 4.518 4.167 0.574 - 3TET C55 101 4.442 4.141 0.299 - 3TET C56 102 4.439 4.086 0.167 - 3TET C57 103 4.263 3.758 0.251 - 3TET C58 104 4.329 3.652 0.196 - 3TET C59 105 4.280 3.524 0.200 - 3TET C60 106 4.161 3.499 0.260 - 3TET C61 107 4.081 3.602 0.312 - 3TET C62 108 4.138 3.731 0.305 - 3TET C63 109 3.941 3.574 0.358 - 3TET N3 110 3.855 3.639 0.265 - 3TET C64 111 3.911 3.637 0.495 - 3TET C65 112 4.451 3.955 -0.105 - 3TET C66 113 4.423 3.923 -0.239 - 3TET H39 114 4.119 3.776 -0.196 - 3TET H40 115 4.159 3.841 0.034 - 3TET H41 116 4.284 3.900 0.469 - 3TET H42 117 4.595 4.100 0.531 - 3TET H43 118 4.527 4.158 0.682 - 3TET H44 119 4.550 4.269 0.546 - 3TET H45 120 4.473 4.244 0.315 - 3TET H46 121 4.465 4.153 0.085 - 3TET H47 122 4.424 3.676 0.150 - 3TET H48 123 4.343 3.450 0.153 - 3TET H49 124 4.121 3.398 0.265 - 3TET H50 125 4.076 3.810 0.347 - 3TET H51 126 3.918 3.468 0.373 - 3TET H52 127 3.862 3.740 0.252 - 3TET H53 128 3.933 3.743 0.496 - 3TET H54 129 3.978 3.594 0.571 - 3TET H55 130 3.810 3.607 0.522 - 3TET H56 131 4.551 3.991 -0.083 - 3TET H57 132 4.500 3.946 -0.313 - 4TET C67 133 3.772 3.582 0.168 - 4TET O7 134 3.776 3.459 0.150 - 4TET C68 135 3.699 3.664 0.063 - 4TET C69 136 3.567 3.634 0.026 - 4TET C70 137 3.498 3.702 -0.081 - 4TET C71 138 3.558 3.810 -0.142 - 4TET C72 139 3.493 3.893 -0.247 - 4TET C73 140 3.485 4.038 -0.244 - 4TET C74 141 3.424 4.101 -0.353 - 4TET C75 142 3.355 4.030 -0.457 - 4TET O8 143 3.291 4.096 -0.553 - 4TET C76 144 3.238 4.017 -0.663 - 4TET C77 145 3.363 3.893 -0.453 - 4TET C78 146 3.436 3.827 -0.359 - 4TET C79 147 3.538 4.120 -0.133 - 4TET C80 148 3.621 4.233 -0.155 - 4TET C81 149 3.670 4.316 -0.057 - 4TET C82 150 3.638 4.282 0.076 - 4TET C83 151 3.560 4.169 0.104 - 4TET C84 152 3.513 4.092 -0.002 - 4TET C85 153 3.540 4.129 0.245 - 4TET N4 154 3.626 4.026 0.282 - 4TET C86 155 3.391 4.087 0.272 - 4TET C87 156 3.687 3.846 -0.104 - 4TET C88 157 3.758 3.775 -0.003 - 4TET H58 158 3.507 3.560 0.078 - 4TET H59 159 3.398 3.667 -0.107 - 4TET H60 160 3.425 4.209 -0.358 - 4TET H61 161 3.320 3.958 -0.703 - 4TET H62 162 3.205 4.088 -0.740 - 4TET H63 163 3.148 3.957 -0.647 - 4TET H64 164 3.324 3.828 -0.530 - 4TET H65 165 3.438 3.719 -0.358 - 4TET H66 166 3.651 4.269 -0.253 - 4TET H67 167 3.730 4.401 -0.086 - 4TET H68 168 3.687 4.338 0.156 - 4TET H69 169 3.453 4.005 0.028 - 4TET H70 170 3.560 4.215 0.310 - 4TET H71 171 3.600 3.927 0.278 - 4TET H72 172 3.316 4.149 0.223 - 4TET H73 173 3.376 4.085 0.380 - 4TET H74 174 3.374 3.985 0.236 - 4TET H75 175 3.735 3.931 -0.150 - 4TET H76 176 3.857 3.810 0.021 - 5CAP C89 177 4.275 2.562 -0.318 - 5CAP O9 178 4.275 2.662 -0.220 - 5CAP H77 179 4.374 2.518 -0.311 - 5CAP H78 180 4.263 2.612 -0.415 - 5CAP H79 181 4.196 2.487 -0.318 - 6CAP C90 182 3.995 4.130 0.459 - 6CAP C91 183 3.962 4.175 0.317 - 6CAP C92 184 4.049 4.106 0.212 - 6CAP C93 185 3.979 4.330 0.288 - 6CAP O10 186 3.820 4.158 0.293 - 6CAP C94 187 3.761 4.039 0.294 - 6CAP O11 188 3.816 3.935 0.309 - 6CAP H80 189 4.096 4.164 0.486 - 6CAP H81 190 3.986 4.022 0.469 - 6CAP H82 191 3.920 4.180 0.519 - 6CAP H83 192 4.004 4.122 0.114 - 6CAP H84 193 4.055 3.998 0.233 - 6CAP H85 194 4.154 4.135 0.221 - 6CAP H86 195 3.946 4.348 0.185 - 6CAP H87 196 3.907 4.386 0.349 - 6CAP H88 197 4.077 4.371 0.313 - 4.34020 4.34020 4.34020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 230000.0 - 197 - 1TET C1 1 3.970 2.588 -0.081 - 1TET O1 2 3.870 2.612 -0.148 - 1TET C2 3 4.015 2.694 0.007 - 1TET C3 4 3.971 2.824 -0.012 - 1TET C4 5 4.019 2.930 0.068 - 1TET C5 6 4.104 2.904 0.178 - 1TET C6 7 4.152 3.022 0.262 - 1TET C7 8 4.055 3.102 0.323 - 1TET C8 9 4.103 3.213 0.396 - 1TET C9 10 4.237 3.235 0.412 - 1TET O2 11 4.273 3.337 0.500 - 1TET C10 12 4.408 3.347 0.547 - 1TET C11 13 4.329 3.146 0.353 - 1TET C12 14 4.285 3.042 0.277 - 1TET C13 15 3.906 3.083 0.320 - 1TET C14 16 3.852 2.968 0.382 - 1TET C15 17 3.718 2.955 0.394 - 1TET C16 18 3.634 3.043 0.326 - 1TET C17 19 3.684 3.160 0.266 - 1TET C18 20 3.822 3.181 0.266 - 1TET C19 21 3.579 3.258 0.201 - 1TET N1 22 3.619 3.281 0.062 - 1TET C20 23 3.579 3.387 0.277 - 1TET C21 24 4.150 2.773 0.192 - 1TET C22 25 4.109 2.670 0.105 - 1TET H1 26 3.909 2.852 -0.097 - 1TET H2 27 3.992 3.034 0.056 - 1TET H3 28 4.028 3.282 0.434 - 1TET H4 29 4.446 3.251 0.583 - 1TET H5 30 4.405 3.419 0.630 - 1TET H6 31 4.475 3.383 0.468 - 1TET H7 32 4.433 3.164 0.376 - 1TET H8 33 4.348 2.968 0.231 - 1TET H9 34 3.921 2.897 0.425 - 1TET H10 35 3.684 2.875 0.459 - 1TET H11 36 3.527 3.023 0.332 - 1TET H12 37 3.859 3.275 0.226 - 1TET H13 38 3.478 3.215 0.202 - 1TET H14 39 3.665 3.368 0.036 - 1TET H15 40 3.539 3.378 0.378 - 1TET H16 41 3.516 3.458 0.221 - 1TET H17 42 3.681 3.424 0.289 - 1TET H18 43 4.222 2.747 0.269 - 1TET H19 44 4.146 2.571 0.129 - 2TET C23 45 3.566 3.209 -0.042 - 2TET O3 46 3.505 3.109 -0.020 - 2TET C24 47 3.586 3.251 -0.188 - 2TET C25 48 3.658 3.364 -0.224 - 2TET C26 49 3.669 3.408 -0.356 - 2TET C27 50 3.615 3.329 -0.456 - 2TET C28 51 3.609 3.372 -0.598 - 2TET C29 52 3.725 3.402 -0.678 - 2TET C30 53 3.708 3.419 -0.818 - 2TET C31 54 3.584 3.424 -0.875 - 2TET O4 55 3.581 3.451 -1.008 - 2TET C32 56 3.455 3.444 -1.079 - 2TET C33 57 3.479 3.406 -0.791 - 2TET C34 58 3.487 3.375 -0.663 - 2TET C35 59 3.863 3.402 -0.624 - 2TET C36 60 3.909 3.306 -0.534 - 2TET C37 61 4.041 3.308 -0.485 - 2TET C38 62 4.129 3.406 -0.532 - 2TET C39 63 4.087 3.507 -0.616 - 2TET C40 64 3.954 3.502 -0.664 - 2TET C41 65 4.187 3.616 -0.647 - 2TET N2 66 4.209 3.689 -0.517 - 2TET C42 67 4.148 3.716 -0.758 - 2TET C43 68 3.551 3.208 -0.423 - 2TET C44 69 3.531 3.171 -0.290 - 2TET H20 70 3.707 3.425 -0.149 - 2TET H21 71 3.721 3.495 -0.395 - 2TET H22 72 3.791 3.422 -0.887 - 2TET H23 73 3.469 3.452 -1.188 - 2TET H24 74 3.383 3.518 -1.041 - 2TET H25 75 3.406 3.348 -1.062 - 2TET H26 76 3.375 3.419 -0.819 - 2TET H27 77 3.398 3.358 -0.604 - 2TET H28 78 3.846 3.218 -0.519 - 2TET H29 79 4.083 3.232 -0.421 - 2TET H30 80 4.232 3.402 -0.501 - 2TET H31 81 3.916 3.581 -0.727 - 2TET H32 82 4.280 3.565 -0.677 - 2TET H33 83 4.127 3.707 -0.461 - 2TET H34 84 4.058 3.770 -0.724 - 2TET H35 85 4.120 3.669 -0.852 - 2TET H36 86 4.235 3.781 -0.771 - 2TET H37 87 3.508 3.142 -0.498 - 2TET H38 88 3.477 3.082 -0.261 - 3TET C45 89 4.331 3.743 -0.479 - 3TET O5 90 4.427 3.719 -0.550 - 3TET C46 91 4.344 3.825 -0.354 - 3TET C47 92 4.230 3.826 -0.267 - 3TET C48 93 4.232 3.891 -0.146 - 3TET C49 94 4.345 3.964 -0.099 - 3TET C50 95 4.358 4.027 0.032 - 3TET C51 96 4.352 3.953 0.155 - 3TET C52 97 4.371 4.018 0.278 - 3TET C53 98 4.414 4.145 0.286 - 3TET O6 99 4.441 4.187 0.412 - 3TET C54 100 4.434 4.327 0.445 - 3TET C55 101 4.428 4.220 0.165 - 3TET C56 102 4.406 4.157 0.044 - 3TET C57 103 4.317 3.812 0.157 - 3TET C58 104 4.395 3.715 0.096 - 3TET C59 105 4.370 3.578 0.108 - 3TET C60 106 4.252 3.545 0.177 - 3TET C61 107 4.167 3.638 0.229 - 3TET C62 108 4.201 3.769 0.221 - 3TET C63 109 4.033 3.604 0.275 - 3TET N3 110 3.938 3.691 0.204 - 3TET C64 111 4.006 3.632 0.427 - 3TET C65 112 4.457 3.966 -0.181 - 3TET C66 113 4.456 3.894 -0.306 - 3TET H39 114 4.136 3.780 -0.294 - 3TET H40 115 4.144 3.891 -0.082 - 3TET H41 116 4.370 3.954 0.367 - 3TET H42 117 4.395 4.344 0.546 - 3TET H43 118 4.364 4.371 0.375 - 3TET H44 119 4.532 4.370 0.422 - 3TET H45 120 4.477 4.317 0.168 - 3TET H46 121 4.423 4.209 -0.051 - 3TET H47 122 4.486 3.746 0.046 - 3TET H48 123 4.436 3.501 0.069 - 3TET H49 124 4.231 3.439 0.183 - 3TET H50 125 4.138 3.843 0.269 - 3TET H51 126 4.006 3.499 0.255 - 3TET H52 127 3.935 3.792 0.223 - 3TET H53 128 4.034 3.736 0.444 - 3TET H54 129 4.072 3.570 0.488 - 3TET H55 130 3.902 3.612 0.453 - 3TET H56 131 4.548 4.010 -0.144 - 3TET H57 132 4.546 3.892 -0.366 - 4TET C67 133 3.836 3.645 0.122 - 4TET O7 134 3.828 3.526 0.106 - 4TET C68 135 3.743 3.739 0.054 - 4TET C69 136 3.601 3.710 0.052 - 4TET C70 137 3.514 3.785 -0.034 - 4TET C71 138 3.563 3.902 -0.098 - 4TET C72 139 3.465 3.983 -0.179 - 4TET C73 140 3.426 4.111 -0.143 - 4TET C74 141 3.345 4.180 -0.230 - 4TET C75 142 3.277 4.126 -0.348 - 4TET O8 143 3.185 4.196 -0.421 - 4TET C76 144 3.161 4.163 -0.562 - 4TET C77 145 3.312 3.988 -0.367 - 4TET C78 146 3.405 3.922 -0.288 - 4TET C79 147 3.490 4.190 -0.031 - 4TET C80 148 3.548 4.315 -0.058 - 4TET C81 149 3.628 4.381 0.033 - 4TET C82 150 3.641 4.319 0.157 - 4TET C83 151 3.587 4.191 0.189 - 4TET C84 152 3.513 4.123 0.093 - 4TET C85 153 3.598 4.130 0.326 - 4TET N4 154 3.695 4.024 0.311 - 4TET C86 155 3.472 4.064 0.372 - 4TET C87 156 3.692 3.943 -0.068 - 4TET C88 157 3.784 3.865 0.002 - 4TET H58 158 3.573 3.626 0.117 - 4TET H59 159 3.409 3.763 -0.054 - 4TET H60 160 3.343 4.285 -0.205 - 4TET H61 161 3.114 4.249 -0.611 - 4TET H62 162 3.099 4.073 -0.569 - 4TET H63 163 3.258 4.139 -0.609 - 4TET H64 164 3.266 3.930 -0.447 - 4TET H65 165 3.426 3.820 -0.318 - 4TET H66 166 3.536 4.354 -0.159 - 4TET H67 167 3.679 4.476 0.026 - 4TET H68 168 3.696 4.372 0.234 - 4TET H69 169 3.476 4.022 0.111 - 4TET H70 170 3.628 4.214 0.390 - 4TET H71 171 3.701 3.986 0.216 - 4TET H72 172 3.467 3.959 0.340 - 4TET H73 173 3.381 4.124 0.356 - 4TET H74 174 3.483 4.066 0.481 - 4TET H75 175 3.724 4.039 -0.106 - 4TET H76 176 3.887 3.900 0.011 - 5CAP C89 177 4.030 2.377 -0.190 - 5CAP O9 178 4.045 2.472 -0.087 - 5CAP H77 179 4.127 2.333 -0.213 - 5CAP H78 180 3.982 2.417 -0.279 - 5CAP H79 181 3.974 2.288 -0.159 - 6CAP C90 182 4.047 4.215 0.422 - 6CAP C91 183 3.973 4.131 0.523 - 6CAP C92 184 3.949 4.207 0.653 - 6CAP C93 185 4.051 4.004 0.557 - 6CAP O10 186 3.840 4.094 0.486 - 6CAP C94 187 3.823 4.037 0.363 - 6CAP O11 188 3.907 3.993 0.284 - 6CAP H80 189 4.148 4.240 0.459 - 6CAP H81 190 3.993 4.309 0.417 - 6CAP H82 191 4.048 4.172 0.322 - 6CAP H83 192 3.905 4.303 0.625 - 6CAP H84 193 4.039 4.222 0.712 - 6CAP H85 194 3.882 4.146 0.714 - 6CAP H86 195 4.137 4.020 0.622 - 6CAP H87 196 3.994 3.931 0.616 - 6CAP H88 197 4.095 3.957 0.468 - 4.35383 4.35383 4.35383 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 232000.0 - 197 - 1TET C1 1 3.877 2.956 0.693 - 1TET O1 2 3.888 3.030 0.789 - 1TET C2 3 3.966 2.982 0.578 - 1TET C3 4 3.981 2.887 0.477 - 1TET C4 5 4.066 2.905 0.364 - 1TET C5 6 4.128 3.032 0.351 - 1TET C6 7 4.215 3.058 0.239 - 1TET C7 8 4.174 3.029 0.099 - 1TET C8 9 4.266 3.032 -0.005 - 1TET C9 10 4.400 3.072 0.022 - 1TET O2 11 4.480 3.088 -0.081 - 1TET C10 12 4.595 3.168 -0.062 - 1TET C11 13 4.438 3.107 0.153 - 1TET C12 14 4.349 3.092 0.255 - 1TET C13 15 4.037 2.983 0.068 - 1TET C14 16 4.020 2.860 0.006 - 1TET C15 17 3.894 2.811 -0.022 - 1TET C16 18 3.785 2.894 0.005 - 1TET C17 19 3.793 3.017 0.071 - 1TET C18 20 3.921 3.054 0.110 - 1TET C19 21 3.666 3.097 0.101 - 1TET N1 22 3.636 3.194 -0.006 - 1TET C20 23 3.669 3.163 0.241 - 1TET C21 24 4.112 3.131 0.450 - 1TET C22 25 4.030 3.105 0.563 - 1TET H1 26 3.936 2.788 0.495 - 1TET H2 27 4.092 2.833 0.287 - 1TET H3 28 4.237 3.018 -0.108 - 1TET H4 29 4.577 3.263 -0.012 - 1TET H5 30 4.631 3.181 -0.164 - 1TET H6 31 4.674 3.114 -0.008 - 1TET H7 32 4.539 3.134 0.179 - 1TET H8 33 4.384 3.100 0.358 - 1TET H9 34 4.105 2.796 -0.018 - 1TET H10 35 3.876 2.715 -0.067 - 1TET H11 36 3.691 2.846 -0.020 - 1TET H12 37 3.931 3.152 0.157 - 1TET H13 38 3.589 3.020 0.108 - 1TET H14 39 3.686 3.281 -0.012 - 1TET H15 40 3.570 3.181 0.281 - 1TET H16 41 3.729 3.255 0.240 - 1TET H17 42 3.720 3.095 0.310 - 1TET H18 43 4.157 3.228 0.436 - 1TET H19 44 4.020 3.178 0.643 - 2TET C23 45 3.555 3.160 -0.117 - 2TET O3 46 3.481 3.059 -0.111 - 2TET C24 47 3.555 3.249 -0.231 - 2TET C25 48 3.647 3.351 -0.242 - 2TET C26 49 3.658 3.443 -0.350 - 2TET C27 50 3.581 3.419 -0.463 - 2TET C28 51 3.589 3.504 -0.580 - 2TET C29 52 3.709 3.543 -0.644 - 2TET C30 53 3.695 3.632 -0.749 - 2TET C31 54 3.575 3.687 -0.789 - 2TET O4 55 3.582 3.769 -0.898 - 2TET C32 56 3.476 3.742 -0.993 - 2TET C33 57 3.460 3.646 -0.731 - 2TET C34 58 3.468 3.556 -0.625 - 2TET C35 59 3.846 3.486 -0.611 - 2TET C36 60 3.870 3.355 -0.575 - 2TET C37 61 3.996 3.299 -0.545 - 2TET C38 62 4.111 3.380 -0.562 - 2TET C39 63 4.092 3.514 -0.593 - 2TET C40 64 3.961 3.561 -0.623 - 2TET C41 65 4.210 3.607 -0.602 - 2TET N2 66 4.209 3.698 -0.488 - 2TET C42 67 4.229 3.689 -0.732 - 2TET C43 68 3.489 3.314 -0.459 - 2TET C44 69 3.465 3.240 -0.349 - 2TET H20 70 3.701 3.380 -0.152 - 2TET H21 71 3.728 3.523 -0.330 - 2TET H22 72 3.783 3.663 -0.804 - 2TET H23 73 3.482 3.638 -1.024 - 2TET H24 74 3.494 3.801 -1.082 - 2TET H25 75 3.376 3.770 -0.958 - 2TET H26 76 3.363 3.681 -0.765 - 2TET H27 77 3.382 3.527 -0.567 - 2TET H28 78 3.781 3.293 -0.572 - 2TET H29 79 4.014 3.195 -0.520 - 2TET H30 80 4.205 3.332 -0.539 - 2TET H31 81 3.952 3.664 -0.656 - 2TET H32 82 4.306 3.556 -0.591 - 2TET H33 83 4.139 3.671 -0.419 - 2TET H34 84 4.211 3.620 -0.815 - 2TET H35 85 4.327 3.732 -0.745 - 2TET H36 86 4.153 3.768 -0.731 - 2TET H37 87 3.436 3.294 -0.551 - 2TET H38 88 3.382 3.170 -0.347 - 3TET C45 89 4.321 3.758 -0.443 - 3TET O5 90 4.422 3.774 -0.515 - 3TET C46 91 4.321 3.826 -0.311 - 3TET C47 92 4.219 3.817 -0.215 - 3TET C48 93 4.234 3.876 -0.087 - 3TET C49 94 4.344 3.943 -0.050 - 3TET C50 95 4.355 3.986 0.093 - 3TET C51 96 4.336 3.899 0.212 - 3TET C52 97 4.351 3.952 0.343 - 3TET C53 98 4.388 4.082 0.361 - 3TET O6 99 4.428 4.143 0.477 - 3TET C54 100 4.412 4.070 0.600 - 3TET C55 101 4.402 4.169 0.249 - 3TET C56 102 4.390 4.122 0.120 - 3TET C57 103 4.296 3.758 0.207 - 3TET C58 104 4.395 3.666 0.181 - 3TET C59 105 4.371 3.530 0.185 - 3TET C60 106 4.243 3.481 0.209 - 3TET C61 107 4.142 3.579 0.231 - 3TET C62 108 4.165 3.718 0.225 - 3TET C63 109 4.000 3.528 0.257 - 3TET N3 110 3.904 3.608 0.184 - 3TET C64 111 3.955 3.533 0.405 - 3TET C65 112 4.442 3.958 -0.144 - 3TET C66 113 4.427 3.910 -0.274 - 3TET H39 114 4.129 3.761 -0.237 - 3TET H40 115 4.146 3.875 -0.023 - 3TET H41 116 4.340 3.887 0.428 - 3TET H42 117 4.494 4.001 0.620 - 3TET H43 118 4.317 4.015 0.599 - 3TET H44 119 4.408 4.136 0.687 - 3TET H45 120 4.435 4.272 0.255 - 3TET H46 121 4.406 4.197 0.044 - 3TET H47 122 4.498 3.696 0.166 - 3TET H48 123 4.443 3.449 0.174 - 3TET H49 124 4.230 3.374 0.206 - 3TET H50 125 4.084 3.788 0.241 - 3TET H51 126 3.993 3.425 0.221 - 3TET H52 127 3.914 3.710 0.187 - 3TET H53 128 3.879 3.458 0.431 - 3TET H54 129 3.905 3.628 0.418 - 3TET H55 130 4.041 3.516 0.471 - 3TET H56 131 4.536 4.008 -0.122 - 3TET H57 132 4.507 3.926 -0.347 - 4TET C67 133 3.797 3.566 0.109 - 4TET O7 134 3.772 3.447 0.109 - 4TET C68 135 3.724 3.656 0.022 - 4TET C69 136 3.774 3.775 -0.019 - 4TET C70 137 3.702 3.868 -0.108 - 4TET C71 138 3.579 3.826 -0.159 - 4TET C72 139 3.495 3.908 -0.244 - 4TET C73 140 3.462 4.043 -0.230 - 4TET C74 141 3.381 4.107 -0.330 - 4TET C75 142 3.324 4.033 -0.439 - 4TET O8 143 3.233 4.081 -0.527 - 4TET C76 144 3.171 4.210 -0.505 - 4TET C77 145 3.355 3.895 -0.445 - 4TET C78 146 3.440 3.836 -0.351 - 4TET C79 147 3.509 4.125 -0.110 - 4TET C80 148 3.572 4.248 -0.128 - 4TET C81 149 3.624 4.323 -0.027 - 4TET C82 150 3.614 4.274 0.105 - 4TET C83 151 3.540 4.158 0.128 - 4TET C84 152 3.493 4.081 0.020 - 4TET C85 153 3.534 4.109 0.271 - 4TET N4 154 3.619 3.993 0.279 - 4TET C86 155 3.385 4.074 0.305 - 4TET C87 156 3.527 3.705 -0.113 - 4TET C88 157 3.601 3.624 -0.034 - 4TET H58 158 3.868 3.813 0.020 - 4TET H59 159 3.733 3.969 -0.134 - 4TET H60 160 3.354 4.212 -0.329 - 4TET H61 161 3.093 4.225 -0.580 - 4TET H62 162 3.244 4.288 -0.525 - 4TET H63 163 3.134 4.209 -0.402 - 4TET H64 164 3.310 3.838 -0.527 - 4TET H65 165 3.471 3.735 -0.369 - 4TET H66 166 3.582 4.282 -0.230 - 4TET H67 167 3.679 4.413 -0.052 - 4TET H68 168 3.667 4.333 0.178 - 4TET H69 169 3.442 3.987 0.033 - 4TET H70 170 3.566 4.192 0.335 - 4TET H71 171 3.600 3.922 0.209 - 4TET H72 172 3.371 4.045 0.409 - 4TET H73 173 3.346 3.987 0.252 - 4TET H74 174 3.325 4.163 0.285 - 4TET H75 175 3.433 3.665 -0.153 - 4TET H76 176 3.553 3.532 -0.001 - 5CAP C89 177 3.723 2.819 0.811 - 5CAP O9 178 3.781 2.853 0.688 - 5CAP H77 179 3.661 2.902 0.848 - 5CAP H78 180 3.801 2.794 0.883 - 5CAP H79 181 3.662 2.727 0.812 - 6CAP C90 182 3.998 4.066 0.460 - 6CAP C91 183 3.931 4.162 0.356 - 6CAP C92 184 4.010 4.167 0.225 - 6CAP C93 185 3.932 4.309 0.403 - 6CAP O10 186 3.792 4.137 0.338 - 6CAP C94 187 3.752 4.013 0.290 - 6CAP O11 188 3.821 3.921 0.256 - 6CAP H80 189 3.990 3.960 0.434 - 6CAP H81 190 3.950 4.083 0.557 - 6CAP H82 191 4.105 4.087 0.474 - 6CAP H83 192 4.039 4.064 0.204 - 6CAP H84 193 4.097 4.233 0.228 - 6CAP H85 194 3.950 4.206 0.142 - 6CAP H86 195 4.029 4.358 0.415 - 6CAP H87 196 3.871 4.366 0.333 - 6CAP H88 197 3.885 4.314 0.501 - 4.33962 4.33962 4.33962 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244000.0 - 197 - 1TET C1 1 3.798 3.029 0.656 - 1TET O1 2 3.758 2.917 0.678 - 1TET C2 3 3.894 3.043 0.547 - 1TET C3 4 3.973 3.163 0.540 - 1TET C4 5 4.070 3.176 0.436 - 1TET C5 6 4.099 3.075 0.347 - 1TET C6 7 4.202 3.090 0.245 - 1TET C7 8 4.187 3.037 0.113 - 1TET C8 9 4.296 3.051 0.016 - 1TET C9 10 4.420 3.105 0.055 - 1TET O2 11 4.518 3.102 -0.048 - 1TET C10 12 4.651 3.092 0.000 - 1TET C11 13 4.435 3.148 0.185 - 1TET C12 14 4.323 3.139 0.274 - 1TET C13 15 4.061 2.985 0.061 - 1TET C14 16 4.051 2.860 -0.001 - 1TET C15 17 3.927 2.809 -0.034 - 1TET C16 18 3.812 2.880 -0.003 - 1TET C17 19 3.814 3.006 0.051 - 1TET C18 20 3.942 3.061 0.076 - 1TET C19 21 3.689 3.086 0.079 - 1TET N1 22 3.664 3.186 -0.027 - 1TET C20 23 3.679 3.153 0.219 - 1TET C21 24 4.026 2.956 0.367 - 1TET C22 25 3.922 2.937 0.462 - 1TET H1 26 3.953 3.248 0.604 - 1TET H2 27 4.120 3.272 0.429 - 1TET H3 28 4.278 3.017 -0.085 - 1TET H4 29 4.676 3.186 0.051 - 1TET H5 30 4.720 3.076 -0.084 - 1TET H6 31 4.655 3.013 0.075 - 1TET H7 32 4.533 3.177 0.222 - 1TET H8 33 4.341 3.178 0.374 - 1TET H9 34 4.141 2.810 -0.035 - 1TET H10 35 3.923 2.718 -0.091 - 1TET H11 36 3.713 2.837 -0.016 - 1TET H12 37 3.952 3.163 0.113 - 1TET H13 38 3.609 3.012 0.071 - 1TET H14 39 3.714 3.275 -0.021 - 1TET H15 40 3.768 3.214 0.238 - 1TET H16 41 3.675 3.079 0.300 - 1TET H17 42 3.591 3.217 0.227 - 1TET H18 43 4.056 2.874 0.303 - 1TET H19 44 3.862 2.847 0.470 - 2TET C23 45 3.609 3.155 -0.149 - 2TET O3 46 3.566 3.038 -0.166 - 2TET C24 47 3.603 3.255 -0.254 - 2TET C25 48 3.672 3.376 -0.260 - 2TET C26 49 3.660 3.468 -0.369 - 2TET C27 50 3.578 3.432 -0.473 - 2TET C28 51 3.561 3.529 -0.589 - 2TET C29 52 3.671 3.585 -0.662 - 2TET C30 53 3.648 3.688 -0.759 - 2TET C31 54 3.513 3.731 -0.781 - 2TET O4 55 3.483 3.838 -0.857 - 2TET C32 56 3.590 3.909 -0.925 - 2TET C33 57 3.410 3.672 -0.723 - 2TET C34 58 3.437 3.578 -0.620 - 2TET C35 59 3.813 3.535 -0.639 - 2TET C36 60 3.835 3.395 -0.626 - 2TET C37 61 3.967 3.354 -0.605 - 2TET C38 62 4.077 3.441 -0.602 - 2TET C39 63 4.048 3.579 -0.612 - 2TET C40 64 3.920 3.626 -0.638 - 2TET C41 65 4.168 3.675 -0.604 - 2TET N2 66 4.184 3.740 -0.467 - 2TET C42 67 4.167 3.771 -0.726 - 2TET C43 68 3.503 3.309 -0.463 - 2TET C44 69 3.518 3.224 -0.361 - 2TET H20 70 3.741 3.413 -0.185 - 2TET H21 71 3.716 3.560 -0.373 - 2TET H22 72 3.736 3.729 -0.808 - 2TET H23 73 3.544 3.989 -0.985 - 2TET H24 74 3.639 3.847 -0.999 - 2TET H25 75 3.668 3.952 -0.862 - 2TET H26 76 3.305 3.694 -0.737 - 2TET H27 77 3.352 3.540 -0.565 - 2TET H28 78 3.762 3.317 -0.647 - 2TET H29 79 3.992 3.249 -0.596 - 2TET H30 80 4.176 3.402 -0.590 - 2TET H31 81 3.901 3.734 -0.643 - 2TET H32 82 4.259 3.617 -0.620 - 2TET H33 83 4.107 3.741 -0.402 - 2TET H34 84 4.266 3.813 -0.747 - 2TET H35 85 4.100 3.854 -0.701 - 2TET H36 86 4.122 3.728 -0.816 - 2TET H37 87 3.431 3.285 -0.541 - 2TET H38 88 3.461 3.132 -0.367 - 3TET C45 89 4.310 3.774 -0.415 - 3TET O5 90 4.406 3.749 -0.488 - 3TET C46 91 4.326 3.824 -0.278 - 3TET C47 92 4.228 3.805 -0.182 - 3TET C48 93 4.244 3.856 -0.052 - 3TET C49 94 4.364 3.911 -0.009 - 3TET C50 95 4.383 3.953 0.130 - 3TET C51 96 4.358 3.863 0.243 - 3TET C52 97 4.371 3.910 0.374 - 3TET C53 98 4.417 4.039 0.394 - 3TET O6 99 4.451 4.070 0.523 - 3TET C54 100 4.461 4.207 0.559 - 3TET C55 101 4.455 4.121 0.290 - 3TET C56 102 4.435 4.078 0.160 - 3TET C57 103 4.309 3.728 0.223 - 3TET C58 104 4.389 3.634 0.152 - 3TET C59 105 4.338 3.508 0.121 - 3TET C60 106 4.214 3.464 0.164 - 3TET C61 107 4.137 3.560 0.233 - 3TET C62 108 4.182 3.689 0.259 - 3TET C63 109 3.991 3.515 0.263 - 3TET N3 110 3.908 3.592 0.168 - 3TET C64 111 3.949 3.557 0.406 - 3TET C65 112 4.466 3.922 -0.111 - 3TET C66 113 4.454 3.882 -0.243 - 3TET H39 114 4.131 3.762 -0.207 - 3TET H40 115 4.158 3.852 0.014 - 3TET H41 116 4.349 3.852 0.463 - 3TET H42 117 4.464 4.216 0.669 - 3TET H43 118 4.373 4.259 0.521 - 3TET H44 119 4.551 4.255 0.519 - 3TET H45 120 4.505 4.217 0.293 - 3TET H46 121 4.471 4.138 0.076 - 3TET H47 122 4.488 3.661 0.116 - 3TET H48 123 4.390 3.434 0.061 - 3TET H49 124 4.185 3.363 0.139 - 3TET H50 125 4.124 3.761 0.315 - 3TET H51 126 3.987 3.406 0.251 - 3TET H52 127 3.913 3.693 0.166 - 3TET H53 128 3.863 3.504 0.446 - 3TET H54 129 3.931 3.665 0.402 - 3TET H55 130 4.031 3.537 0.475 - 3TET H56 131 4.559 3.974 -0.089 - 3TET H57 132 4.534 3.892 -0.316 - 4TET C67 133 3.823 3.525 0.073 - 4TET O7 134 3.833 3.407 0.048 - 4TET C68 135 3.731 3.612 -0.007 - 4TET C69 136 3.766 3.739 -0.053 - 4TET C70 137 3.676 3.827 -0.106 - 4TET C71 138 3.544 3.784 -0.141 - 4TET C72 139 3.452 3.855 -0.226 - 4TET C73 140 3.407 3.986 -0.208 - 4TET C74 141 3.316 4.040 -0.298 - 4TET C75 142 3.275 3.970 -0.414 - 4TET O8 143 3.197 4.036 -0.509 - 4TET C76 144 3.188 3.991 -0.642 - 4TET C77 145 3.329 3.841 -0.433 - 4TET C78 146 3.408 3.783 -0.338 - 4TET C79 147 3.453 4.077 -0.093 - 4TET C80 148 3.483 4.211 -0.115 - 4TET C81 149 3.531 4.294 -0.011 - 4TET C82 150 3.567 4.237 0.110 - 4TET C83 151 3.533 4.102 0.138 - 4TET C84 152 3.475 4.026 0.038 - 4TET C85 153 3.563 4.037 0.261 - 4TET N4 154 3.671 3.947 0.239 - 4TET C86 155 3.444 3.963 0.321 - 4TET C87 156 3.506 3.658 -0.090 - 4TET C88 157 3.600 3.576 -0.021 - 4TET H58 158 3.868 3.774 -0.040 - 4TET H59 159 3.706 3.923 -0.144 - 4TET H60 160 3.279 4.141 -0.284 - 4TET H61 161 3.292 3.981 -0.676 - 4TET H62 162 3.124 4.055 -0.704 - 4TET H63 163 3.147 3.890 -0.648 - 4TET H64 164 3.306 3.785 -0.523 - 4TET H65 165 3.442 3.681 -0.346 - 4TET H66 166 3.469 4.260 -0.210 - 4TET H67 167 3.554 4.398 -0.021 - 4TET H68 168 3.624 4.292 0.184 - 4TET H69 169 3.456 3.921 0.057 - 4TET H70 170 3.590 4.110 0.336 - 4TET H71 171 3.662 3.869 0.175 - 4TET H72 172 3.447 3.952 0.430 - 4TET H73 173 3.438 3.861 0.279 - 4TET H74 174 3.349 4.013 0.302 - 4TET H75 175 3.404 3.618 -0.093 - 4TET H76 176 3.571 3.482 0.027 - 5CAP C89 177 3.641 3.126 0.809 - 5CAP O9 178 3.763 3.144 0.726 - 5CAP H77 179 3.561 3.081 0.750 - 5CAP H78 180 3.618 3.225 0.850 - 5CAP H79 181 3.669 3.062 0.894 - 6CAP C90 182 4.062 4.133 0.257 - 6CAP C91 183 3.970 4.112 0.381 - 6CAP C92 184 3.944 4.242 0.457 - 6CAP C93 185 4.025 4.009 0.486 - 6CAP O10 186 3.839 4.075 0.347 - 6CAP C94 187 3.805 3.972 0.271 - 6CAP O11 188 3.878 3.883 0.237 - 6CAP H80 189 4.157 4.171 0.298 - 6CAP H81 190 4.025 4.208 0.187 - 6CAP H82 191 4.076 4.034 0.212 - 6CAP H83 192 3.896 4.318 0.395 - 6CAP H84 193 4.039 4.288 0.488 - 6CAP H85 194 3.893 4.220 0.552 - 6CAP H86 195 4.021 3.906 0.447 - 6CAP H87 196 4.129 4.024 0.515 - 6CAP H88 197 3.966 4.018 0.577 - 4.34694 4.34694 4.34694 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246000.0 - 197 - 1TET C1 1 4.387 3.035 0.674 - 1TET O1 2 4.313 3.103 0.748 - 1TET C2 3 4.328 2.959 0.560 - 1TET C3 4 4.404 2.852 0.502 - 1TET C4 5 4.349 2.773 0.400 - 1TET C5 6 4.216 2.800 0.349 - 1TET C6 7 4.161 2.714 0.246 - 1TET C7 8 4.072 2.764 0.143 - 1TET C8 9 4.027 2.680 0.047 - 1TET C9 10 4.064 2.543 0.051 - 1TET O2 11 4.012 2.465 -0.052 - 1TET C10 12 4.089 2.356 -0.094 - 1TET C11 13 4.139 2.490 0.157 - 1TET C12 14 4.187 2.578 0.250 - 1TET C13 15 4.044 2.903 0.125 - 1TET C14 16 4.143 3.009 0.120 - 1TET C15 17 4.098 3.137 0.095 - 1TET C16 18 3.967 3.169 0.085 - 1TET C17 19 3.864 3.072 0.094 - 1TET C18 20 3.910 2.937 0.110 - 1TET C19 21 3.716 3.110 0.108 - 1TET N1 22 3.688 3.196 -0.005 - 1TET C20 23 3.679 3.187 0.232 - 1TET C21 24 4.144 2.907 0.410 - 1TET C22 25 4.198 2.981 0.514 - 1TET H1 26 4.505 2.826 0.533 - 1TET H2 27 4.405 2.686 0.367 - 1TET H3 28 3.965 2.709 -0.035 - 1TET H4 29 4.111 2.281 -0.017 - 1TET H5 30 4.186 2.394 -0.129 - 1TET H6 31 4.044 2.304 -0.179 - 1TET H7 32 4.176 2.388 0.151 - 1TET H8 33 4.258 2.535 0.319 - 1TET H9 34 4.250 2.995 0.125 - 1TET H10 35 4.174 3.214 0.091 - 1TET H11 36 3.935 3.273 0.084 - 1TET H12 37 3.836 2.859 0.121 - 1TET H13 38 3.658 3.018 0.093 - 1TET H14 39 3.692 3.297 0.011 - 1TET H15 40 3.579 3.233 0.228 - 1TET H16 41 3.744 3.275 0.243 - 1TET H17 42 3.687 3.129 0.325 - 1TET H18 43 4.039 2.926 0.390 - 1TET H19 44 4.137 3.063 0.550 - 2TET C23 45 3.631 3.156 -0.126 - 2TET O3 46 3.603 3.044 -0.138 - 2TET C24 47 3.626 3.245 -0.247 - 2TET C25 48 3.671 3.378 -0.254 - 2TET C26 49 3.665 3.459 -0.369 - 2TET C27 50 3.602 3.412 -0.482 - 2TET C28 51 3.594 3.507 -0.597 - 2TET C29 52 3.708 3.577 -0.648 - 2TET C30 53 3.686 3.676 -0.743 - 2TET C31 54 3.556 3.709 -0.794 - 2TET O4 55 3.525 3.798 -0.896 - 2TET C32 56 3.625 3.888 -0.945 - 2TET C33 57 3.448 3.640 -0.743 - 2TET C34 58 3.465 3.545 -0.639 - 2TET C35 59 3.853 3.542 -0.615 - 2TET C36 60 3.891 3.410 -0.586 - 2TET C37 61 4.017 3.370 -0.564 - 2TET C38 62 4.121 3.466 -0.570 - 2TET C39 63 4.090 3.602 -0.600 - 2TET C40 64 3.957 3.636 -0.621 - 2TET C41 65 4.207 3.707 -0.608 - 2TET N2 66 4.201 3.777 -0.486 - 2TET C42 67 4.179 3.811 -0.711 - 2TET C43 68 3.552 3.282 -0.485 - 2TET C44 69 3.573 3.193 -0.373 - 2TET H20 70 3.718 3.423 -0.167 - 2TET H21 71 3.705 3.560 -0.374 - 2TET H22 72 3.769 3.726 -0.793 - 2TET H23 73 3.710 3.905 -0.879 - 2TET H24 74 3.577 3.985 -0.968 - 2TET H25 75 3.668 3.853 -1.039 - 2TET H26 76 3.348 3.671 -0.769 - 2TET H27 77 3.369 3.507 -0.601 - 2TET H28 78 3.820 3.330 -0.584 - 2TET H29 79 4.037 3.267 -0.537 - 2TET H30 80 4.221 3.426 -0.562 - 2TET H31 81 3.933 3.741 -0.631 - 2TET H32 82 4.302 3.654 -0.618 - 2TET H33 83 4.114 3.760 -0.435 - 2TET H34 84 4.173 3.766 -0.810 - 2TET H35 85 4.265 3.879 -0.716 - 2TET H36 86 4.090 3.872 -0.691 - 2TET H37 87 3.502 3.250 -0.576 - 2TET H38 88 3.535 3.093 -0.382 - 3TET C45 89 4.309 3.802 -0.406 - 3TET O5 90 4.419 3.771 -0.458 - 3TET C46 91 4.302 3.857 -0.272 - 3TET C47 92 4.421 3.884 -0.197 - 3TET C48 93 4.419 3.929 -0.067 - 3TET C49 94 4.290 3.951 -0.002 - 3TET C50 95 4.281 4.014 0.135 - 3TET C51 96 4.229 3.941 0.248 - 3TET C52 97 4.217 4.017 0.369 - 3TET C53 98 4.272 4.140 0.381 - 3TET O6 99 4.249 4.202 0.501 - 3TET C54 100 4.223 4.348 0.491 - 3TET C55 101 4.337 4.203 0.275 - 3TET C56 102 4.337 4.138 0.151 - 3TET C57 103 4.187 3.804 0.248 - 3TET C58 104 4.278 3.706 0.209 - 3TET C59 105 4.242 3.573 0.208 - 3TET C60 106 4.112 3.534 0.237 - 3TET C61 107 4.019 3.622 0.291 - 3TET C62 108 4.060 3.764 0.287 - 3TET C63 109 3.883 3.573 0.317 - 3TET N3 110 3.801 3.655 0.234 - 3TET C64 111 3.850 3.593 0.467 - 3TET C65 112 4.175 3.931 -0.073 - 3TET C66 113 4.179 3.885 -0.208 - 3TET H39 114 4.518 3.879 -0.244 - 3TET H40 115 4.514 3.950 -0.019 - 3TET H41 116 4.179 3.969 0.459 - 3TET H42 117 4.153 4.376 0.412 - 3TET H43 118 4.322 4.394 0.481 - 3TET H44 119 4.176 4.375 0.587 - 3TET H45 120 4.384 4.301 0.284 - 3TET H46 121 4.385 4.186 0.065 - 3TET H47 122 4.380 3.730 0.179 - 3TET H48 123 4.325 3.508 0.178 - 3TET H49 124 4.080 3.432 0.217 - 3TET H50 125 3.986 3.840 0.310 - 3TET H51 126 3.867 3.465 0.305 - 3TET H52 127 3.790 3.753 0.259 - 3TET H53 128 3.745 3.569 0.483 - 3TET H54 129 3.866 3.696 0.502 - 3TET H55 130 3.908 3.523 0.528 - 3TET H56 131 4.081 3.954 -0.023 - 3TET H57 132 4.085 3.876 -0.260 - 4TET C67 133 3.752 3.614 0.113 - 4TET O7 134 3.754 3.494 0.087 - 4TET C68 135 3.700 3.712 0.007 - 4TET C69 136 3.588 3.673 -0.078 - 4TET C70 137 3.541 3.745 -0.179 - 4TET C71 138 3.600 3.874 -0.205 - 4TET C72 139 3.541 3.964 -0.302 - 4TET C73 140 3.504 4.094 -0.277 - 4TET C74 141 3.451 4.173 -0.385 - 4TET C75 142 3.440 4.118 -0.516 - 4TET O8 143 3.395 4.200 -0.614 - 4TET C76 144 3.392 4.159 -0.750 - 4TET C77 145 3.483 3.989 -0.534 - 4TET C78 146 3.530 3.912 -0.432 - 4TET C79 147 3.515 4.161 -0.143 - 4TET C80 148 3.593 4.272 -0.138 - 4TET C81 149 3.607 4.339 -0.015 - 4TET C82 150 3.543 4.294 0.103 - 4TET C83 151 3.468 4.171 0.097 - 4TET C84 152 3.457 4.104 -0.028 - 4TET C85 153 3.426 4.109 0.228 - 4TET N4 154 3.527 4.007 0.244 - 4TET C86 155 3.289 4.043 0.223 - 4TET C87 156 3.707 3.915 -0.122 - 4TET C88 157 3.758 3.834 -0.020 - 4TET H58 158 3.542 3.576 -0.061 - 4TET H59 159 3.454 3.716 -0.237 - 4TET H60 160 3.418 4.274 -0.365 - 4TET H61 161 3.361 4.055 -0.763 - 4TET H62 162 3.492 4.160 -0.794 - 4TET H63 163 3.334 4.222 -0.818 - 4TET H64 164 3.480 3.937 -0.628 - 4TET H65 165 3.541 3.804 -0.444 - 4TET H66 166 3.635 4.312 -0.229 - 4TET H67 167 3.665 4.431 -0.008 - 4TET H68 168 3.561 4.354 0.190 - 4TET H69 169 3.406 4.008 -0.033 - 4TET H70 170 3.434 4.185 0.306 - 4TET H71 171 3.518 3.929 0.179 - 4TET H72 172 3.285 3.969 0.143 - 4TET H73 173 3.220 4.121 0.190 - 4TET H74 174 3.269 3.998 0.321 - 4TET H75 175 3.738 4.017 -0.141 - 4TET H76 176 3.827 3.877 0.050 - 5CAP C89 177 4.582 3.072 0.816 - 5CAP O9 178 4.525 3.031 0.692 - 5CAP H77 179 4.556 3.177 0.833 - 5CAP H78 180 4.690 3.064 0.812 - 5CAP H79 181 4.543 3.016 0.902 - 6CAP C90 182 3.853 4.085 0.539 - 6CAP C91 183 3.799 4.180 0.424 - 6CAP C92 184 3.891 4.187 0.308 - 6CAP C93 185 3.791 4.326 0.486 - 6CAP O10 186 3.665 4.140 0.382 - 6CAP C94 187 3.645 4.031 0.304 - 6CAP O11 188 3.710 3.932 0.298 - 6CAP H80 189 3.894 3.997 0.487 - 6CAP H81 190 3.769 4.059 0.605 - 6CAP H82 191 3.923 4.141 0.599 - 6CAP H83 192 3.982 4.242 0.334 - 6CAP H84 193 3.837 4.242 0.230 - 6CAP H85 194 3.928 4.088 0.275 - 6CAP H86 195 3.744 4.389 0.409 - 6CAP H87 196 3.725 4.321 0.573 - 6CAP H88 197 3.890 4.364 0.512 - 4.33225 4.33225 4.33225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250000.0 - 197 - 1TET C1 1 4.423 2.793 0.687 - 1TET O1 2 4.394 2.876 0.773 - 1TET C2 3 4.318 2.756 0.586 - 1TET C3 4 4.341 2.655 0.493 - 1TET C4 5 4.244 2.611 0.404 - 1TET C5 6 4.115 2.675 0.401 - 1TET C6 7 4.016 2.627 0.303 - 1TET C7 8 3.960 2.704 0.202 - 1TET C8 9 3.852 2.655 0.122 - 1TET C9 10 3.810 2.521 0.135 - 1TET O2 11 3.704 2.487 0.047 - 1TET C10 12 3.666 2.351 0.048 - 1TET C11 13 3.882 2.437 0.222 - 1TET C12 14 3.977 2.490 0.311 - 1TET C13 15 3.992 2.844 0.183 - 1TET C14 16 4.131 2.873 0.169 - 1TET C15 17 4.173 3.001 0.144 - 1TET C16 18 4.068 3.099 0.140 - 1TET C17 19 3.938 3.075 0.157 - 1TET C18 20 3.900 2.946 0.170 - 1TET C19 21 3.835 3.185 0.144 - 1TET N1 22 3.841 3.256 0.012 - 1TET C20 23 3.858 3.288 0.254 - 1TET C21 24 4.097 2.786 0.487 - 1TET C22 25 4.193 2.823 0.574 - 1TET H1 26 4.444 2.621 0.485 - 1TET H2 27 4.254 2.533 0.330 - 1TET H3 28 3.803 2.719 0.050 - 1TET H4 29 3.604 2.333 -0.040 - 1TET H5 30 3.611 2.329 0.139 - 1TET H6 31 3.756 2.288 0.035 - 1TET H7 32 3.859 2.332 0.223 - 1TET H8 33 4.021 2.427 0.388 - 1TET H9 34 4.205 2.793 0.166 - 1TET H10 35 4.276 3.027 0.130 - 1TET H11 36 4.093 3.200 0.111 - 1TET H12 37 3.796 2.924 0.191 - 1TET H13 38 3.733 3.148 0.158 - 1TET H14 39 3.865 3.355 0.012 - 1TET H15 40 3.777 3.362 0.260 - 1TET H16 41 3.953 3.337 0.229 - 1TET H17 42 3.878 3.242 0.351 - 1TET H18 43 3.999 2.830 0.495 - 1TET H19 44 4.173 2.906 0.642 - 2TET C23 45 3.759 3.215 -0.095 - 2TET O3 46 3.709 3.105 -0.103 - 2TET C24 47 3.749 3.299 -0.221 - 2TET C25 48 3.662 3.269 -0.326 - 2TET C26 49 3.655 3.348 -0.441 - 2TET C27 50 3.740 3.461 -0.458 - 2TET C28 51 3.718 3.550 -0.576 - 2TET C29 52 3.821 3.605 -0.663 - 2TET C30 53 3.790 3.690 -0.767 - 2TET C31 54 3.655 3.733 -0.788 - 2TET O4 55 3.629 3.819 -0.893 - 2TET C32 56 3.726 3.914 -0.932 - 2TET C33 57 3.553 3.686 -0.708 - 2TET C34 58 3.588 3.596 -0.602 - 2TET C35 59 3.962 3.571 -0.656 - 2TET C36 60 3.992 3.433 -0.662 - 2TET C37 61 4.128 3.394 -0.661 - 2TET C38 62 4.230 3.493 -0.675 - 2TET C39 63 4.201 3.630 -0.666 - 2TET C40 64 4.063 3.670 -0.649 - 2TET C41 65 4.313 3.735 -0.666 - 2TET N2 66 4.308 3.814 -0.540 - 2TET C42 67 4.301 3.835 -0.784 - 2TET C43 68 3.824 3.496 -0.357 - 2TET C44 69 3.830 3.419 -0.238 - 2TET H20 70 3.603 3.180 -0.314 - 2TET H21 71 3.585 3.327 -0.522 - 2TET H22 72 3.865 3.718 -0.840 - 2TET H23 73 3.665 3.997 -0.971 - 2TET H24 74 3.795 3.880 -1.009 - 2TET H25 75 3.779 3.950 -0.843 - 2TET H26 76 3.449 3.712 -0.721 - 2TET H27 77 3.505 3.561 -0.540 - 2TET H28 78 3.917 3.355 -0.657 - 2TET H29 79 4.155 3.289 -0.657 - 2TET H30 80 4.334 3.462 -0.680 - 2TET H31 81 4.037 3.775 -0.650 - 2TET H32 82 4.410 3.688 -0.682 - 2TET H33 83 4.229 3.797 -0.477 - 2TET H34 84 4.282 3.783 -0.878 - 2TET H35 85 4.401 3.876 -0.799 - 2TET H36 86 4.228 3.913 -0.760 - 2TET H37 87 3.883 3.586 -0.363 - 2TET H38 88 3.895 3.449 -0.156 - 3TET C45 89 4.416 3.873 -0.486 - 3TET O5 90 4.524 3.872 -0.547 - 3TET C46 91 4.405 3.936 -0.354 - 3TET C47 92 4.507 4.016 -0.296 - 3TET C48 93 4.485 4.073 -0.170 - 3TET C49 94 4.370 4.048 -0.091 - 3TET C50 95 4.346 4.106 0.041 - 3TET C51 96 4.283 4.042 0.147 - 3TET C52 97 4.247 4.117 0.265 - 3TET C53 98 4.282 4.253 0.272 - 3TET O6 99 4.238 4.318 0.383 - 3TET C54 100 4.237 4.463 0.388 - 3TET C55 101 4.338 4.311 0.159 - 3TET C56 102 4.377 4.239 0.050 - 3TET C57 103 4.252 3.898 0.160 - 3TET C58 104 4.360 3.807 0.137 - 3TET C59 105 4.337 3.667 0.150 - 3TET C60 106 4.209 3.619 0.186 - 3TET C61 107 4.101 3.707 0.211 - 3TET C62 108 4.129 3.849 0.197 - 3TET C63 109 3.966 3.674 0.264 - 3TET N3 110 3.864 3.730 0.182 - 3TET C64 111 3.940 3.723 0.408 - 3TET C65 112 4.266 3.977 -0.149 - 3TET C66 113 4.280 3.926 -0.276 - 3TET H39 114 4.594 4.039 -0.358 - 3TET H40 115 4.563 4.137 -0.129 - 3TET H41 116 4.200 4.069 0.350 - 3TET H42 117 4.334 4.504 0.417 - 3TET H43 118 4.170 4.493 0.469 - 3TET H44 119 4.207 4.511 0.295 - 3TET H45 120 4.353 4.418 0.149 - 3TET H46 121 4.431 4.287 -0.031 - 3TET H47 122 4.455 3.841 0.095 - 3TET H48 123 4.414 3.593 0.131 - 3TET H49 124 4.189 3.513 0.196 - 3TET H50 125 4.045 3.917 0.209 - 3TET H51 126 3.944 3.566 0.268 - 3TET H52 127 3.831 3.825 0.200 - 3TET H53 128 3.838 3.716 0.447 - 3TET H54 129 3.972 3.826 0.424 - 3TET H55 130 4.000 3.662 0.476 - 3TET H56 131 4.167 3.963 -0.107 - 3TET H57 132 4.194 3.872 -0.312 - 4TET C67 133 3.804 3.670 0.077 - 4TET O7 134 3.824 3.550 0.068 - 4TET C68 135 3.710 3.745 -0.008 - 4TET C69 136 3.613 3.671 -0.086 - 4TET C70 137 3.520 3.734 -0.174 - 4TET C71 138 3.531 3.871 -0.193 - 4TET C72 139 3.440 3.950 -0.287 - 4TET C73 140 3.372 4.069 -0.259 - 4TET C74 141 3.293 4.131 -0.354 - 4TET C75 142 3.285 4.077 -0.486 - 4TET O8 143 3.207 4.138 -0.576 - 4TET C76 144 3.108 4.061 -0.640 - 4TET C77 145 3.368 3.972 -0.515 - 4TET C78 146 3.442 3.902 -0.419 - 4TET C79 147 3.376 4.134 -0.128 - 4TET C80 148 3.384 4.271 -0.111 - 4TET C81 149 3.390 4.329 0.016 - 4TET C82 150 3.397 4.248 0.131 - 4TET C83 151 3.384 4.110 0.120 - 4TET C84 152 3.373 4.055 -0.005 - 4TET C85 153 3.396 4.021 0.243 - 4TET N4 154 3.531 3.963 0.243 - 4TET C86 155 3.301 3.905 0.260 - 4TET C87 156 3.631 3.949 -0.118 - 4TET C88 157 3.719 3.882 -0.027 - 4TET H58 158 3.601 3.563 -0.075 - 4TET H59 159 3.440 3.682 -0.227 - 4TET H60 160 3.233 4.220 -0.337 - 4TET H61 161 3.075 3.975 -0.580 - 4TET H62 162 3.148 4.016 -0.732 - 4TET H63 163 3.022 4.125 -0.661 - 4TET H64 164 3.376 3.934 -0.616 - 4TET H65 165 3.499 3.811 -0.442 - 4TET H66 166 3.384 4.336 -0.198 - 4TET H67 167 3.400 4.437 0.026 - 4TET H68 168 3.414 4.301 0.224 - 4TET H69 169 3.363 3.947 -0.016 - 4TET H70 170 3.379 4.081 0.333 - 4TET H71 171 3.551 3.904 0.162 - 4TET H72 172 3.342 3.845 0.343 - 4TET H73 173 3.293 3.844 0.170 - 4TET H74 174 3.201 3.937 0.293 - 4TET H75 175 3.632 4.057 -0.124 - 4TET H76 176 3.797 3.936 0.026 - 5CAP C89 177 4.618 2.756 0.800 - 5CAP O9 178 4.546 2.730 0.681 - 5CAP H77 179 4.558 2.742 0.890 - 5CAP H78 180 4.653 2.860 0.798 - 5CAP H79 181 4.710 2.698 0.805 - 6CAP C90 182 3.785 4.058 0.574 - 6CAP C91 183 3.727 4.162 0.480 - 6CAP C92 184 3.837 4.222 0.391 - 6CAP C93 185 3.671 4.272 0.569 - 6CAP O10 186 3.614 4.096 0.411 - 6CAP C94 187 3.635 4.009 0.311 - 6CAP O11 188 3.743 3.959 0.272 - 6CAP H80 189 3.838 3.981 0.516 - 6CAP H81 190 3.704 4.017 0.634 - 6CAP H82 191 3.859 4.102 0.641 - 6CAP H83 192 3.795 4.281 0.309 - 6CAP H84 193 3.895 4.137 0.355 - 6CAP H85 194 3.900 4.288 0.450 - 6CAP H86 195 3.562 4.263 0.574 - 6CAP H87 196 3.711 4.276 0.671 - 6CAP H88 197 3.687 4.368 0.520 - 4.34812 4.34812 4.34812 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254000.0 - 197 - 1TET C1 1 4.424 2.774 -0.167 - 1TET O1 2 4.508 2.680 -0.156 - 1TET C2 3 4.381 2.842 -0.047 - 1TET C3 4 4.283 2.945 -0.053 - 1TET C4 5 4.245 3.012 0.063 - 1TET C5 6 4.297 2.982 0.190 - 1TET C6 7 4.250 3.053 0.308 - 1TET C7 8 4.114 3.079 0.346 - 1TET C8 9 4.088 3.166 0.456 - 1TET C9 10 4.185 3.233 0.521 - 1TET O2 11 4.151 3.307 0.630 - 1TET C10 12 4.249 3.386 0.696 - 1TET C11 13 4.322 3.223 0.470 - 1TET C12 14 4.348 3.126 0.368 - 1TET C13 15 3.996 3.018 0.281 - 1TET C14 16 3.998 2.890 0.227 - 1TET C15 17 3.887 2.821 0.169 - 1TET C16 18 3.767 2.890 0.163 - 1TET C17 19 3.758 3.019 0.214 - 1TET C18 20 3.874 3.080 0.277 - 1TET C19 21 3.618 3.083 0.203 - 1TET N1 22 3.614 3.175 0.085 - 1TET C20 23 3.584 3.169 0.319 - 1TET C21 24 4.398 2.883 0.192 - 1TET C22 25 4.441 2.818 0.080 - 1TET H1 26 4.231 2.964 -0.146 - 1TET H2 27 4.160 3.079 0.066 - 1TET H3 28 3.990 3.179 0.499 - 1TET H4 29 4.208 3.416 0.792 - 1TET H5 30 4.277 3.473 0.637 - 1TET H6 31 4.339 3.327 0.717 - 1TET H7 32 4.409 3.270 0.516 - 1TET H8 33 4.451 3.114 0.337 - 1TET H9 34 4.086 2.826 0.237 - 1TET H10 35 3.894 2.716 0.144 - 1TET H11 36 3.683 2.843 0.112 - 1TET H12 37 3.866 3.177 0.325 - 1TET H13 38 3.540 3.007 0.204 - 1TET H14 39 3.641 3.272 0.097 - 1TET H15 40 3.640 3.263 0.320 - 1TET H16 41 3.606 3.111 0.408 - 1TET H17 42 3.478 3.197 0.322 - 1TET H18 43 4.436 2.860 0.291 - 1TET H19 44 4.515 2.740 0.090 - 2TET C23 45 3.580 3.137 -0.040 - 2TET O3 46 3.543 3.024 -0.058 - 2TET C24 47 3.568 3.232 -0.152 - 2TET C25 48 3.661 3.339 -0.164 - 2TET C26 49 3.658 3.422 -0.278 - 2TET C27 50 3.568 3.402 -0.383 - 2TET C28 51 3.556 3.488 -0.496 - 2TET C29 52 3.658 3.519 -0.587 - 2TET C30 53 3.627 3.605 -0.697 - 2TET C31 54 3.498 3.642 -0.726 - 2TET O4 55 3.472 3.706 -0.849 - 2TET C32 56 3.340 3.739 -0.888 - 2TET C33 57 3.398 3.615 -0.630 - 2TET C34 58 3.428 3.534 -0.516 - 2TET C35 59 3.792 3.463 -0.577 - 2TET C36 60 3.805 3.324 -0.573 - 2TET C37 61 3.933 3.275 -0.576 - 2TET C38 62 4.052 3.358 -0.566 - 2TET C39 63 4.035 3.498 -0.580 - 2TET C40 64 3.906 3.550 -0.584 - 2TET C41 65 4.159 3.589 -0.583 - 2TET N2 66 4.165 3.680 -0.462 - 2TET C42 67 4.137 3.665 -0.713 - 2TET C43 68 3.478 3.295 -0.373 - 2TET C44 69 3.480 3.210 -0.261 - 2TET H20 70 3.740 3.346 -0.090 - 2TET H21 71 3.728 3.505 -0.282 - 2TET H22 72 3.702 3.620 -0.772 - 2TET H23 73 3.287 3.802 -0.815 - 2TET H24 74 3.278 3.650 -0.905 - 2TET H25 75 3.332 3.794 -0.981 - 2TET H26 76 3.299 3.655 -0.641 - 2TET H27 77 3.356 3.529 -0.436 - 2TET H28 78 3.724 3.253 -0.566 - 2TET H29 79 3.953 3.169 -0.567 - 2TET H30 80 4.153 3.321 -0.565 - 2TET H31 81 3.887 3.656 -0.592 - 2TET H32 82 4.248 3.526 -0.593 - 2TET H33 83 4.087 3.689 -0.397 - 2TET H34 84 4.224 3.716 -0.753 - 2TET H35 85 4.062 3.743 -0.696 - 2TET H36 86 4.101 3.598 -0.792 - 2TET H37 87 3.411 3.270 -0.454 - 2TET H38 88 3.414 3.125 -0.264 - 3TET C45 89 4.279 3.735 -0.409 - 3TET O5 90 4.379 3.725 -0.481 - 3TET C46 91 4.289 3.784 -0.264 - 3TET C47 92 4.179 3.782 -0.181 - 3TET C48 93 4.177 3.809 -0.044 - 3TET C49 94 4.293 3.866 0.011 - 3TET C50 95 4.303 3.905 0.160 - 3TET C51 96 4.247 3.827 0.264 - 3TET C52 97 4.253 3.883 0.396 - 3TET C53 98 4.305 4.009 0.428 - 3TET O6 99 4.316 4.040 0.563 - 3TET C54 100 4.394 4.155 0.596 - 3TET C55 101 4.362 4.078 0.320 - 3TET C56 102 4.357 4.031 0.188 - 3TET C57 103 4.178 3.699 0.234 - 3TET C58 104 4.245 3.596 0.167 - 3TET C59 105 4.186 3.469 0.154 - 3TET C60 106 4.053 3.449 0.201 - 3TET C61 107 3.984 3.555 0.268 - 3TET C62 108 4.049 3.676 0.287 - 3TET C63 109 3.840 3.535 0.313 - 3TET N3 110 3.756 3.616 0.233 - 3TET C64 111 3.827 3.571 0.463 - 3TET C65 112 4.407 3.879 -0.075 - 3TET C66 113 4.409 3.828 -0.209 - 3TET H39 114 4.083 3.748 -0.219 - 3TET H40 115 4.080 3.807 0.004 - 3TET H41 116 4.205 3.826 0.474 - 3TET H42 117 4.393 4.164 0.704 - 3TET H43 118 4.350 4.242 0.545 - 3TET H44 119 4.496 4.146 0.559 - 3TET H45 120 4.421 4.168 0.338 - 3TET H46 121 4.405 4.081 0.104 - 3TET H47 122 4.348 3.614 0.140 - 3TET H48 123 4.240 3.390 0.104 - 3TET H49 124 4.013 3.351 0.179 - 3TET H50 125 4.000 3.757 0.341 - 3TET H51 126 3.822 3.426 0.304 - 3TET H52 127 3.767 3.717 0.242 - 3TET H53 128 3.730 3.546 0.508 - 3TET H54 129 3.842 3.679 0.472 - 3TET H55 130 3.899 3.515 0.523 - 3TET H56 131 4.499 3.917 -0.033 - 3TET H57 132 4.495 3.827 -0.276 - 4TET C67 133 3.681 3.575 0.121 - 4TET O7 134 3.644 3.458 0.117 - 4TET C68 135 3.643 3.671 0.013 - 4TET C69 136 3.523 3.661 -0.065 - 4TET C70 137 3.490 3.755 -0.161 - 4TET C71 138 3.570 3.862 -0.192 - 4TET C72 139 3.525 3.953 -0.298 - 4TET C73 140 3.530 4.093 -0.278 - 4TET C74 141 3.493 4.177 -0.387 - 4TET C75 142 3.440 4.127 -0.508 - 4TET O8 143 3.404 4.205 -0.610 - 4TET C76 144 3.483 4.319 -0.633 - 4TET C77 145 3.426 3.988 -0.519 - 4TET C78 146 3.466 3.900 -0.414 - 4TET C79 147 3.585 4.163 -0.159 - 4TET C80 148 3.683 4.261 -0.168 - 4TET C81 149 3.732 4.327 -0.055 - 4TET C82 150 3.684 4.292 0.071 - 4TET C83 151 3.592 4.193 0.079 - 4TET C84 152 3.529 4.141 -0.035 - 4TET C85 153 3.543 4.159 0.217 - 4TET N4 154 3.612 4.034 0.241 - 4TET C86 155 3.391 4.145 0.223 - 4TET C87 156 3.692 3.867 -0.117 - 4TET C88 157 3.734 3.775 -0.016 - 4TET H58 158 3.450 3.584 -0.044 - 4TET H59 159 3.389 3.748 -0.201 - 4TET H60 160 3.507 4.283 -0.370 - 4TET H61 161 3.479 4.354 -0.736 - 4TET H62 162 3.591 4.304 -0.621 - 4TET H63 163 3.458 4.408 -0.575 - 4TET H64 164 3.370 3.944 -0.601 - 4TET H65 165 3.455 3.793 -0.428 - 4TET H66 166 3.735 4.286 -0.260 - 4TET H67 167 3.807 4.405 -0.064 - 4TET H68 168 3.718 4.333 0.166 - 4TET H69 169 3.452 4.064 -0.030 - 4TET H70 170 3.578 4.240 0.282 - 4TET H71 171 3.601 3.958 0.174 - 4TET H72 172 3.363 4.151 0.329 - 4TET H73 173 3.358 4.048 0.184 - 4TET H74 174 3.340 4.214 0.155 - 4TET H75 175 3.758 3.947 -0.147 - 4TET H76 176 3.826 3.787 0.041 - 5CAP C89 177 4.420 2.743 -0.398 - 5CAP O9 178 4.379 2.825 -0.283 - 5CAP H77 179 4.366 2.648 -0.396 - 5CAP H78 180 4.528 2.723 -0.407 - 5CAP H79 181 4.394 2.790 -0.494 - 6CAP C90 182 3.999 4.178 0.297 - 6CAP C91 183 3.904 4.160 0.421 - 6CAP C92 184 3.893 4.292 0.498 - 6CAP C93 185 3.960 4.051 0.514 - 6CAP O10 186 3.769 4.132 0.389 - 6CAP C94 187 3.735 4.033 0.299 - 6CAP O11 188 3.798 3.926 0.284 - 6CAP H80 189 4.106 4.195 0.315 - 6CAP H81 190 3.962 4.254 0.229 - 6CAP H82 191 3.997 4.092 0.230 - 6CAP H83 192 3.847 4.365 0.432 - 6CAP H84 193 3.994 4.327 0.522 - 6CAP H85 194 3.841 4.275 0.592 - 6CAP H86 195 3.893 4.038 0.600 - 6CAP H87 196 3.964 3.956 0.459 - 6CAP H88 197 4.060 4.084 0.542 - 4.34884 4.34884 4.34884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258000.0 - 197 - 1TET C1 1 3.856 3.103 0.695 - 1TET O1 2 3.842 3.212 0.748 - 1TET C2 3 3.962 3.096 0.589 - 1TET C3 4 3.973 2.981 0.509 - 1TET C4 5 4.061 2.978 0.398 - 1TET C5 6 4.132 3.099 0.364 - 1TET C6 7 4.220 3.099 0.246 - 1TET C7 8 4.180 3.043 0.120 - 1TET C8 9 4.270 3.043 0.010 - 1TET C9 10 4.396 3.104 0.019 - 1TET O2 11 4.484 3.112 -0.086 - 1TET C10 12 4.418 3.103 -0.217 - 1TET C11 13 4.439 3.156 0.146 - 1TET C12 14 4.347 3.156 0.256 - 1TET C13 15 4.045 2.985 0.095 - 1TET C14 16 4.034 2.850 0.060 - 1TET C15 17 3.910 2.795 0.028 - 1TET C16 18 3.790 2.878 0.031 - 1TET C17 19 3.804 3.010 0.073 - 1TET C18 20 3.932 3.061 0.109 - 1TET C19 21 3.683 3.090 0.091 - 1TET N1 22 3.676 3.190 -0.019 - 1TET C20 23 3.678 3.162 0.230 - 1TET C21 24 4.117 3.212 0.442 - 1TET C22 25 4.036 3.211 0.554 - 1TET H1 26 3.926 2.886 0.534 - 1TET H2 27 4.077 2.890 0.336 - 1TET H3 28 4.253 2.976 -0.074 - 1TET H4 29 4.335 3.175 -0.217 - 1TET H5 30 4.376 3.004 -0.236 - 1TET H6 31 4.494 3.120 -0.294 - 1TET H7 32 4.540 3.194 0.152 - 1TET H8 33 4.373 3.186 0.358 - 1TET H9 34 4.120 2.784 0.065 - 1TET H10 35 3.905 2.691 -0.002 - 1TET H11 36 3.689 2.841 0.011 - 1TET H12 37 3.950 3.167 0.130 - 1TET H13 38 3.591 3.033 0.094 - 1TET H14 39 3.755 3.254 -0.019 - 1TET H15 40 3.581 3.210 0.248 - 1TET H16 41 3.747 3.247 0.240 - 1TET H17 42 3.694 3.094 0.314 - 1TET H18 43 4.158 3.306 0.405 - 1TET H19 44 4.027 3.306 0.605 - 2TET C23 45 3.590 3.181 -0.127 - 2TET O3 46 3.519 3.083 -0.130 - 2TET C24 47 3.600 3.276 -0.242 - 2TET C25 48 3.704 3.370 -0.252 - 2TET C26 49 3.725 3.449 -0.365 - 2TET C27 50 3.634 3.439 -0.474 - 2TET C28 51 3.642 3.534 -0.586 - 2TET C29 52 3.760 3.563 -0.663 - 2TET C30 53 3.745 3.662 -0.760 - 2TET C31 54 3.619 3.711 -0.798 - 2TET O4 55 3.613 3.801 -0.903 - 2TET C32 56 3.483 3.833 -0.958 - 2TET C33 57 3.509 3.673 -0.733 - 2TET C34 58 3.518 3.589 -0.623 - 2TET C35 59 3.893 3.496 -0.637 - 2TET C36 60 3.914 3.362 -0.630 - 2TET C37 61 4.043 3.300 -0.613 - 2TET C38 62 4.155 3.381 -0.616 - 2TET C39 63 4.139 3.523 -0.632 - 2TET C40 64 4.004 3.578 -0.639 - 2TET C41 65 4.259 3.616 -0.648 - 2TET N2 66 4.264 3.701 -0.536 - 2TET C42 67 4.244 3.698 -0.779 - 2TET C43 68 3.528 3.351 -0.462 - 2TET C44 69 3.514 3.267 -0.351 - 2TET H20 70 3.775 3.370 -0.170 - 2TET H21 71 3.807 3.520 -0.372 - 2TET H22 72 3.833 3.703 -0.809 - 2TET H23 73 3.482 3.893 -1.050 - 2TET H24 74 3.419 3.887 -0.887 - 2TET H25 75 3.429 3.741 -0.980 - 2TET H26 76 3.408 3.702 -0.760 - 2TET H27 77 3.421 3.563 -0.582 - 2TET H28 78 3.828 3.296 -0.629 - 2TET H29 79 4.053 3.192 -0.615 - 2TET H30 80 4.250 3.329 -0.605 - 2TET H31 81 3.996 3.686 -0.639 - 2TET H32 82 4.353 3.561 -0.644 - 2TET H33 83 4.181 3.705 -0.478 - 2TET H34 84 4.149 3.751 -0.778 - 2TET H35 85 4.252 3.639 -0.870 - 2TET H36 86 4.313 3.782 -0.781 - 2TET H37 87 3.454 3.341 -0.540 - 2TET H38 88 3.434 3.193 -0.352 - 3TET C45 89 4.368 3.785 -0.500 - 3TET O5 90 4.471 3.794 -0.568 - 3TET C46 91 4.372 3.845 -0.359 - 3TET C47 92 4.255 3.835 -0.282 - 3TET C48 93 4.259 3.875 -0.150 - 3TET C49 94 4.377 3.928 -0.089 - 3TET C50 95 4.383 3.972 0.048 - 3TET C51 96 4.351 3.885 0.157 - 3TET C52 97 4.355 3.944 0.284 - 3TET C53 98 4.403 4.069 0.309 - 3TET O6 99 4.401 4.110 0.438 - 3TET C54 100 4.413 4.249 0.471 - 3TET C55 101 4.429 4.157 0.202 - 3TET C56 102 4.433 4.105 0.077 - 3TET C57 103 4.301 3.751 0.142 - 3TET C58 104 4.364 3.654 0.069 - 3TET C59 105 4.312 3.525 0.060 - 3TET C60 106 4.195 3.490 0.125 - 3TET C61 107 4.131 3.586 0.199 - 3TET C62 108 4.181 3.713 0.208 - 3TET C63 109 4.006 3.554 0.275 - 3TET N3 110 3.888 3.612 0.214 - 3TET C64 111 4.006 3.607 0.418 - 3TET C65 112 4.488 3.949 -0.175 - 3TET C66 113 4.487 3.911 -0.307 - 3TET H39 114 4.165 3.796 -0.327 - 3TET H40 115 4.177 3.851 -0.084 - 3TET H41 116 4.325 3.891 0.374 - 3TET H42 117 4.332 4.310 0.430 - 3TET H43 118 4.512 4.290 0.446 - 3TET H44 119 4.407 4.258 0.580 - 3TET H45 120 4.478 4.251 0.221 - 3TET H46 121 4.462 4.171 -0.003 - 3TET H47 122 4.459 3.682 0.024 - 3TET H48 123 4.371 3.450 0.008 - 3TET H49 124 4.159 3.388 0.124 - 3TET H50 125 4.128 3.785 0.269 - 3TET H51 126 3.993 3.446 0.280 - 3TET H52 127 3.858 3.706 0.238 - 3TET H53 128 3.906 3.596 0.461 - 3TET H54 129 4.015 3.716 0.415 - 3TET H55 130 4.080 3.560 0.483 - 3TET H56 131 4.584 3.979 -0.137 - 3TET H57 132 4.579 3.919 -0.364 - 4TET C67 133 3.816 3.548 0.120 - 4TET O7 134 3.831 3.428 0.084 - 4TET C68 135 3.725 3.637 0.039 - 4TET C69 136 3.757 3.768 0.004 - 4TET C70 137 3.670 3.842 -0.082 - 4TET C71 138 3.551 3.787 -0.126 - 4TET C72 139 3.468 3.868 -0.224 - 4TET C73 140 3.441 4.008 -0.219 - 4TET C74 141 3.358 4.066 -0.314 - 4TET C75 142 3.313 3.993 -0.419 - 4TET O8 143 3.228 4.061 -0.506 - 4TET C76 144 3.166 3.994 -0.615 - 4TET C77 145 3.350 3.858 -0.430 - 4TET C78 146 3.423 3.793 -0.332 - 4TET C79 147 3.493 4.095 -0.111 - 4TET C80 148 3.552 4.212 -0.149 - 4TET C81 149 3.601 4.300 -0.054 - 4TET C82 150 3.614 4.261 0.081 - 4TET C83 151 3.552 4.144 0.123 - 4TET C84 152 3.492 4.062 0.023 - 4TET C85 153 3.551 4.104 0.263 - 4TET N4 154 3.636 3.984 0.273 - 4TET C86 155 3.418 4.083 0.325 - 4TET C87 156 3.519 3.656 -0.091 - 4TET C88 157 3.610 3.583 -0.010 - 4TET H58 158 3.850 3.816 0.033 - 4TET H59 159 3.697 3.945 -0.101 - 4TET H60 160 3.329 4.170 -0.303 - 4TET H61 161 3.135 4.069 -0.688 - 4TET H62 162 3.077 3.942 -0.579 - 4TET H63 163 3.235 3.925 -0.666 - 4TET H64 164 3.314 3.792 -0.509 - 4TET H65 165 3.430 3.685 -0.335 - 4TET H66 166 3.559 4.249 -0.251 - 4TET H67 167 3.638 4.396 -0.090 - 4TET H68 168 3.664 4.325 0.154 - 4TET H69 169 3.449 3.967 0.054 - 4TET H70 170 3.596 4.187 0.317 - 4TET H71 171 3.647 3.916 0.198 - 4TET H72 172 3.354 4.172 0.323 - 4TET H73 173 3.429 4.055 0.429 - 4TET H74 174 3.368 4.000 0.274 - 4TET H75 175 3.428 3.600 -0.116 - 4TET H76 176 3.583 3.481 0.013 - 5CAP C89 177 3.682 3.012 0.830 - 5CAP O9 178 3.776 2.993 0.719 - 5CAP H77 179 3.631 2.919 0.858 - 5CAP H78 180 3.601 3.077 0.793 - 5CAP H79 181 3.732 3.063 0.912 - 6CAP C90 182 3.837 3.880 0.647 - 6CAP C91 183 3.845 4.017 0.571 - 6CAP C92 184 3.982 4.042 0.505 - 6CAP C93 185 3.821 4.118 0.683 - 6CAP O10 186 3.735 4.035 0.481 - 6CAP C94 187 3.728 3.959 0.371 - 6CAP O11 188 3.794 3.858 0.341 - 6CAP H80 189 3.739 3.866 0.696 - 6CAP H81 190 3.912 3.867 0.725 - 6CAP H82 191 3.847 3.796 0.578 - 6CAP H83 192 4.058 4.050 0.583 - 6CAP H84 193 3.973 4.132 0.443 - 6CAP H85 194 4.002 3.954 0.444 - 6CAP H86 195 3.855 4.220 0.662 - 6CAP H87 196 3.715 4.113 0.708 - 6CAP H88 197 3.875 4.098 0.776 - 4.34216 4.34216 4.34216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264000.0 - 197 - 1TET C1 1 4.244 2.816 0.779 - 1TET O1 2 4.345 2.775 0.834 - 1TET C2 3 4.213 2.777 0.640 - 1TET C3 4 4.308 2.724 0.550 - 1TET C4 5 4.275 2.689 0.422 - 1TET C5 6 4.143 2.695 0.376 - 1TET C6 7 4.103 2.654 0.239 - 1TET C7 8 4.034 2.736 0.151 - 1TET C8 9 3.993 2.684 0.030 - 1TET C9 10 4.035 2.559 -0.015 - 1TET O2 11 4.011 2.530 -0.148 - 1TET C10 12 4.026 2.399 -0.205 - 1TET C11 13 4.109 2.479 0.076 - 1TET C12 14 4.134 2.519 0.201 - 1TET C13 15 3.996 2.878 0.180 - 1TET C14 16 4.096 2.967 0.223 - 1TET C15 17 4.068 3.103 0.239 - 1TET C16 18 3.951 3.151 0.196 - 1TET C17 19 3.854 3.068 0.149 - 1TET C18 20 3.869 2.932 0.142 - 1TET C19 21 3.714 3.120 0.114 - 1TET N1 22 3.716 3.217 0.008 - 1TET C20 23 3.655 3.181 0.244 - 1TET C21 24 4.048 2.753 0.461 - 1TET C22 25 4.080 2.790 0.593 - 1TET H1 26 4.410 2.717 0.585 - 1TET H2 27 4.356 2.654 0.360 - 1TET H3 28 3.925 2.736 -0.036 - 1TET H4 29 3.966 2.323 -0.152 - 1TET H5 30 4.132 2.375 -0.196 - 1TET H6 31 3.998 2.395 -0.310 - 1TET H7 32 4.136 2.378 0.045 - 1TET H8 33 4.185 2.460 0.275 - 1TET H9 34 4.198 2.930 0.233 - 1TET H10 35 4.148 3.172 0.268 - 1TET H11 36 3.928 3.257 0.205 - 1TET H12 37 3.800 2.858 0.102 - 1TET H13 38 3.651 3.038 0.079 - 1TET H14 39 3.745 3.312 0.028 - 1TET H15 40 3.722 3.257 0.284 - 1TET H16 41 3.639 3.100 0.317 - 1TET H17 42 3.563 3.234 0.220 - 1TET H18 43 3.942 2.750 0.437 - 1TET H19 44 3.996 2.827 0.652 - 2TET C23 45 3.703 3.179 -0.128 - 2TET O3 46 3.686 3.058 -0.148 - 2TET C24 47 3.690 3.279 -0.237 - 2TET C25 48 3.765 3.394 -0.238 - 2TET C26 49 3.753 3.477 -0.348 - 2TET C27 50 3.676 3.455 -0.458 - 2TET C28 51 3.668 3.541 -0.575 - 2TET C29 52 3.787 3.599 -0.635 - 2TET C30 53 3.764 3.693 -0.740 - 2TET C31 54 3.642 3.729 -0.782 - 2TET O4 55 3.646 3.822 -0.887 - 2TET C32 56 3.523 3.849 -0.961 - 2TET C33 57 3.530 3.663 -0.734 - 2TET C34 58 3.540 3.568 -0.628 - 2TET C35 59 3.925 3.558 -0.608 - 2TET C36 60 3.960 3.426 -0.586 - 2TET C37 61 4.092 3.393 -0.564 - 2TET C38 62 4.197 3.485 -0.562 - 2TET C39 63 4.165 3.623 -0.586 - 2TET C40 64 4.028 3.657 -0.602 - 2TET C41 65 4.277 3.726 -0.593 - 2TET N2 66 4.265 3.816 -0.483 - 2TET C42 67 4.268 3.807 -0.722 - 2TET C43 68 3.602 3.336 -0.452 - 2TET C44 69 3.610 3.245 -0.348 - 2TET H20 70 3.835 3.406 -0.156 - 2TET H21 71 3.810 3.569 -0.356 - 2TET H22 72 3.846 3.743 -0.791 - 2TET H23 73 3.471 3.757 -0.988 - 2TET H24 74 3.534 3.904 -1.056 - 2TET H25 75 3.460 3.918 -0.904 - 2TET H26 76 3.433 3.699 -0.764 - 2TET H27 77 3.445 3.522 -0.601 - 2TET H28 78 3.884 3.349 -0.592 - 2TET H29 79 4.109 3.285 -0.559 - 2TET H30 80 4.298 3.445 -0.553 - 2TET H31 81 4.000 3.759 -0.624 - 2TET H32 82 4.377 3.681 -0.597 - 2TET H33 83 4.189 3.795 -0.418 - 2TET H34 84 4.251 3.741 -0.808 - 2TET H35 85 4.364 3.859 -0.723 - 2TET H36 86 4.184 3.876 -0.711 - 2TET H37 87 3.535 3.300 -0.530 - 2TET H38 88 3.550 3.153 -0.346 - 3TET C45 89 4.364 3.895 -0.435 - 3TET O5 90 4.458 3.925 -0.510 - 3TET C46 91 4.352 3.950 -0.295 - 3TET C47 92 4.257 3.898 -0.204 - 3TET C48 93 4.237 3.952 -0.075 - 3TET C49 94 4.326 4.047 -0.024 - 3TET C50 95 4.311 4.105 0.108 - 3TET C51 96 4.294 4.033 0.226 - 3TET C52 97 4.284 4.099 0.349 - 3TET C53 98 4.300 4.238 0.364 - 3TET O6 99 4.289 4.293 0.492 - 3TET C54 100 4.286 4.433 0.513 - 3TET C55 101 4.338 4.304 0.250 - 3TET C56 102 4.335 4.243 0.124 - 3TET C57 103 4.281 3.884 0.228 - 3TET C58 104 4.390 3.807 0.198 - 3TET C59 105 4.378 3.666 0.200 - 3TET C60 106 4.256 3.606 0.231 - 3TET C61 107 4.141 3.685 0.245 - 3TET C62 108 4.156 3.824 0.250 - 3TET C63 109 4.008 3.623 0.252 - 3TET N3 110 3.914 3.687 0.155 - 3TET C64 111 3.948 3.642 0.386 - 3TET C65 112 4.425 4.094 -0.118 - 3TET C66 113 4.433 4.053 -0.247 - 3TET H39 114 4.196 3.815 -0.240 - 3TET H40 115 4.154 3.925 -0.011 - 3TET H41 116 4.259 4.038 0.435 - 3TET H42 117 4.274 4.458 0.618 - 3TET H43 118 4.199 4.479 0.466 - 3TET H44 119 4.381 4.476 0.479 - 3TET H45 120 4.374 4.407 0.259 - 3TET H46 121 4.365 4.298 0.035 - 3TET H47 122 4.484 3.857 0.178 - 3TET H48 123 4.466 3.605 0.186 - 3TET H49 124 4.242 3.499 0.244 - 3TET H50 125 4.073 3.894 0.254 - 3TET H51 126 4.016 3.515 0.236 - 3TET H52 127 3.899 3.788 0.164 - 3TET H53 128 4.013 3.598 0.461 - 3TET H54 129 3.852 3.590 0.394 - 3TET H55 130 3.928 3.744 0.421 - 3TET H56 131 4.493 4.167 -0.074 - 3TET H57 132 4.517 4.089 -0.304 - 4TET C67 133 3.831 3.618 0.066 - 4TET O7 134 3.829 3.493 0.071 - 4TET C68 135 3.743 3.695 -0.030 - 4TET C69 136 3.626 3.632 -0.070 - 4TET C70 137 3.537 3.707 -0.139 - 4TET C71 138 3.564 3.838 -0.189 - 4TET C72 139 3.466 3.908 -0.277 - 4TET C73 140 3.413 4.042 -0.266 - 4TET C74 141 3.321 4.091 -0.360 - 4TET C75 142 3.283 4.017 -0.472 - 4TET O8 143 3.187 4.086 -0.552 - 4TET C76 144 3.084 4.001 -0.601 - 4TET C77 145 3.345 3.894 -0.492 - 4TET C78 146 3.427 3.835 -0.397 - 4TET C79 147 3.444 4.129 -0.148 - 4TET C80 148 3.463 4.266 -0.158 - 4TET C81 149 3.495 4.342 -0.047 - 4TET C82 150 3.509 4.288 0.081 - 4TET C83 151 3.484 4.146 0.090 - 4TET C84 152 3.453 4.068 -0.020 - 4TET C85 153 3.486 4.081 0.228 - 4TET N4 154 3.603 3.993 0.249 - 4TET C86 155 3.361 3.994 0.253 - 4TET C87 156 3.685 3.897 -0.158 - 4TET C88 157 3.769 3.827 -0.071 - 4TET H58 158 3.594 3.532 -0.040 - 4TET H59 159 3.435 3.678 -0.165 - 4TET H60 160 3.263 4.182 -0.348 - 4TET H61 161 3.019 4.052 -0.673 - 4TET H62 162 3.016 3.972 -0.519 - 4TET H63 163 3.124 3.911 -0.647 - 4TET H64 164 3.323 3.845 -0.585 - 4TET H65 165 3.479 3.747 -0.430 - 4TET H66 166 3.458 4.296 -0.262 - 4TET H67 167 3.510 4.449 -0.061 - 4TET H68 168 3.537 4.330 0.176 - 4TET H69 169 3.430 3.963 -0.005 - 4TET H70 170 3.488 4.168 0.293 - 4TET H71 171 3.604 3.907 0.193 - 4TET H72 172 3.345 3.903 0.196 - 4TET H73 173 3.272 4.056 0.238 - 4TET H74 174 3.361 3.964 0.358 - 4TET H75 175 3.725 3.990 -0.196 - 4TET H76 176 3.859 3.880 -0.041 - 5CAP C89 177 4.190 2.956 0.964 - 5CAP O9 178 4.160 2.917 0.829 - 5CAP H77 179 4.261 3.039 0.963 - 5CAP H78 180 4.233 2.880 1.030 - 5CAP H79 181 4.097 2.979 1.017 - 6CAP C90 182 3.944 4.243 0.201 - 6CAP C91 183 3.868 4.226 0.335 - 6CAP C92 184 3.814 4.352 0.403 - 6CAP C93 185 3.948 4.146 0.433 - 6CAP O10 186 3.742 4.166 0.310 - 6CAP C94 187 3.726 4.040 0.266 - 6CAP O11 188 3.817 3.961 0.250 - 6CAP H80 189 4.045 4.283 0.223 - 6CAP H81 190 3.891 4.308 0.132 - 6CAP H82 191 3.955 4.148 0.149 - 6CAP H83 192 3.767 4.324 0.499 - 6CAP H84 193 3.740 4.407 0.345 - 6CAP H85 194 3.894 4.425 0.419 - 6CAP H86 195 3.989 4.051 0.398 - 6CAP H87 196 4.035 4.206 0.461 - 6CAP H88 197 3.893 4.120 0.525 - 4.36163 4.36163 4.36163 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268000.0 - 197 - 1TET C1 1 4.291 3.116 0.777 - 1TET O1 2 4.212 3.201 0.806 - 1TET C2 3 4.247 3.019 0.672 - 1TET C3 4 4.337 2.921 0.625 - 1TET C4 5 4.293 2.826 0.530 - 1TET C5 6 4.164 2.833 0.478 - 1TET C6 7 4.125 2.736 0.376 - 1TET C7 8 4.082 2.769 0.248 - 1TET C8 9 4.048 2.666 0.162 - 1TET C9 10 4.057 2.526 0.192 - 1TET O2 11 4.029 2.425 0.102 - 1TET C10 12 3.985 2.454 -0.027 - 1TET C11 13 4.091 2.501 0.320 - 1TET C12 14 4.126 2.600 0.405 - 1TET C13 15 4.075 2.902 0.194 - 1TET C14 16 4.176 2.998 0.199 - 1TET C15 17 4.150 3.127 0.145 - 1TET C16 18 4.031 3.154 0.079 - 1TET C17 19 3.928 3.059 0.073 - 1TET C18 20 3.952 2.932 0.129 - 1TET C19 21 3.791 3.087 0.023 - 1TET N1 22 3.797 3.175 -0.094 - 1TET C20 23 3.706 3.143 0.137 - 1TET C21 24 4.073 2.936 0.518 - 1TET C22 25 4.115 3.018 0.620 - 1TET H1 26 4.442 2.923 0.656 - 1TET H2 27 4.361 2.751 0.490 - 1TET H3 28 4.034 2.699 0.059 - 1TET H4 29 4.062 2.519 -0.071 - 1TET H5 30 3.895 2.514 -0.032 - 1TET H6 31 3.967 2.363 -0.086 - 1TET H7 32 4.102 2.398 0.349 - 1TET H8 33 4.142 2.568 0.508 - 1TET H9 34 4.272 2.986 0.249 - 1TET H10 35 4.221 3.209 0.151 - 1TET H11 36 4.000 3.253 0.048 - 1TET H12 37 3.871 2.859 0.128 - 1TET H13 38 3.749 2.992 -0.009 - 1TET H14 39 3.818 3.273 -0.078 - 1TET H15 40 3.745 3.235 0.181 - 1TET H16 41 3.699 3.069 0.218 - 1TET H17 42 3.604 3.167 0.104 - 1TET H18 43 3.970 2.942 0.483 - 1TET H19 44 4.037 3.084 0.655 - 2TET C23 45 3.743 3.135 -0.217 - 2TET O3 46 3.720 3.018 -0.238 - 2TET C24 47 3.719 3.232 -0.320 - 2TET C25 48 3.641 3.204 -0.430 - 2TET C26 49 3.612 3.302 -0.528 - 2TET C27 50 3.665 3.431 -0.517 - 2TET C28 51 3.628 3.531 -0.615 - 2TET C29 52 3.719 3.617 -0.681 - 2TET C30 53 3.674 3.720 -0.768 - 2TET C31 54 3.533 3.730 -0.797 - 2TET O4 55 3.479 3.835 -0.869 - 2TET C32 56 3.534 3.835 -1.005 - 2TET C33 57 3.446 3.640 -0.733 - 2TET C34 58 3.493 3.546 -0.637 - 2TET C35 59 3.869 3.595 -0.671 - 2TET C36 60 3.928 3.463 -0.683 - 2TET C37 61 4.071 3.457 -0.672 - 2TET C38 62 4.148 3.567 -0.647 - 2TET C39 63 4.089 3.695 -0.639 - 2TET C40 64 3.949 3.708 -0.656 - 2TET C41 65 4.174 3.817 -0.619 - 2TET N2 66 4.195 3.821 -0.477 - 2TET C42 67 4.126 3.951 -0.666 - 2TET C43 68 3.747 3.460 -0.407 - 2TET C44 69 3.777 3.363 -0.314 - 2TET H20 70 3.594 3.106 -0.444 - 2TET H21 71 3.552 3.280 -0.617 - 2TET H22 72 3.748 3.787 -0.812 - 2TET H23 73 3.523 3.742 -1.061 - 2TET H24 74 3.638 3.869 -1.009 - 2TET H25 75 3.468 3.900 -1.063 - 2TET H26 76 3.341 3.649 -0.753 - 2TET H27 77 3.430 3.476 -0.583 - 2TET H28 78 3.870 3.378 -0.715 - 2TET H29 79 4.115 3.359 -0.683 - 2TET H30 80 4.256 3.555 -0.641 - 2TET H31 81 3.906 3.808 -0.651 - 2TET H32 82 4.270 3.800 -0.669 - 2TET H33 83 4.110 3.816 -0.421 - 2TET H34 84 4.192 4.037 -0.658 - 2TET H35 85 4.031 3.978 -0.621 - 2TET H36 86 4.117 3.939 -0.775 - 2TET H37 87 3.797 3.556 -0.406 - 2TET H38 88 3.852 3.381 -0.237 - 3TET C45 89 4.306 3.874 -0.412 - 3TET O5 90 4.409 3.888 -0.477 - 3TET C46 91 4.304 3.910 -0.266 - 3TET C47 92 4.423 3.962 -0.205 - 3TET C48 93 4.423 4.004 -0.075 - 3TET C49 94 4.304 3.991 0.004 - 3TET C50 95 4.302 4.028 0.144 - 3TET C51 96 4.269 3.936 0.249 - 3TET C52 97 4.251 3.980 0.379 - 3TET C53 98 4.276 4.112 0.417 - 3TET O6 99 4.273 4.153 0.550 - 3TET C54 100 4.391 4.220 0.599 - 3TET C55 101 4.310 4.200 0.313 - 3TET C56 102 4.317 4.159 0.180 - 3TET C57 103 4.252 3.792 0.221 - 3TET C58 104 4.346 3.717 0.147 - 3TET C59 105 4.321 3.586 0.114 - 3TET C60 106 4.203 3.529 0.143 - 3TET C61 107 4.102 3.603 0.213 - 3TET C62 108 4.133 3.732 0.259 - 3TET C63 109 3.961 3.544 0.231 - 3TET N3 110 3.871 3.618 0.145 - 3TET C64 111 3.906 3.558 0.372 - 3TET C65 112 4.186 3.937 -0.056 - 3TET C66 113 4.185 3.908 -0.193 - 3TET H39 114 4.514 3.966 -0.264 - 3TET H40 115 4.517 4.036 -0.033 - 3TET H41 116 4.238 3.909 0.461 - 3TET H42 117 4.392 4.323 0.564 - 3TET H43 118 4.486 4.177 0.565 - 3TET H44 119 4.387 4.224 0.708 - 3TET H45 120 4.330 4.305 0.331 - 3TET H46 121 4.331 4.228 0.097 - 3TET H47 122 4.445 3.752 0.119 - 3TET H48 123 4.402 3.534 0.062 - 3TET H49 124 4.171 3.436 0.097 - 3TET H50 125 4.058 3.791 0.308 - 3TET H51 126 3.964 3.438 0.205 - 3TET H52 127 3.851 3.712 0.180 - 3TET H53 128 3.983 3.532 0.445 - 3TET H54 129 3.827 3.483 0.386 - 3TET H55 130 3.874 3.661 0.391 - 3TET H56 131 4.094 3.920 -0.002 - 3TET H57 132 4.093 3.883 -0.245 - 4TET C67 133 3.791 3.569 0.035 - 4TET O7 134 3.809 3.452 0.008 - 4TET C68 135 3.716 3.665 -0.047 - 4TET C69 136 3.608 3.617 -0.131 - 4TET C70 137 3.548 3.701 -0.217 - 4TET C71 138 3.574 3.846 -0.219 - 4TET C72 139 3.507 3.939 -0.303 - 4TET C73 140 3.454 4.065 -0.271 - 4TET C74 141 3.399 4.140 -0.373 - 4TET C75 142 3.374 4.094 -0.504 - 4TET O8 143 3.316 4.166 -0.602 - 4TET C76 144 3.265 4.293 -0.571 - 4TET C77 145 3.422 3.972 -0.530 - 4TET C78 146 3.494 3.896 -0.438 - 4TET C79 147 3.468 4.135 -0.136 - 4TET C80 148 3.497 4.269 -0.128 - 4TET C81 149 3.510 4.335 -0.004 - 4TET C82 150 3.477 4.264 0.112 - 4TET C83 151 3.448 4.127 0.100 - 4TET C84 152 3.438 4.067 -0.017 - 4TET C85 153 3.416 4.048 0.228 - 4TET N4 154 3.500 3.927 0.237 - 4TET C86 155 3.272 4.000 0.221 - 4TET C87 156 3.688 3.887 -0.142 - 4TET C88 157 3.760 3.793 -0.064 - 4TET H58 158 3.583 3.512 -0.122 - 4TET H59 159 3.475 3.661 -0.287 - 4TET H60 160 3.372 4.240 -0.340 - 4TET H61 161 3.212 4.328 -0.660 - 4TET H62 162 3.343 4.361 -0.538 - 4TET H63 163 3.190 4.288 -0.491 - 4TET H64 164 3.402 3.932 -0.630 - 4TET H65 165 3.538 3.807 -0.482 - 4TET H66 166 3.510 4.332 -0.216 - 4TET H67 167 3.542 4.439 -0.005 - 4TET H68 168 3.483 4.312 0.209 - 4TET H69 169 3.412 3.962 -0.018 - 4TET H70 170 3.428 4.111 0.316 - 4TET H71 171 3.479 3.851 0.174 - 4TET H72 172 3.232 3.935 0.301 - 4TET H73 173 3.250 3.946 0.128 - 4TET H74 174 3.208 4.087 0.228 - 4TET H75 175 3.724 3.989 -0.150 - 4TET H76 176 3.850 3.820 -0.009 - 5CAP C89 177 4.450 3.198 0.938 - 5CAP O9 178 4.416 3.111 0.825 - 5CAP H77 179 4.409 3.150 1.028 - 5CAP H78 180 4.404 3.297 0.925 - 5CAP H79 181 4.558 3.203 0.938 - 6CAP C90 182 3.857 3.974 0.460 - 6CAP C91 183 3.820 4.068 0.343 - 6CAP C92 184 3.913 4.052 0.224 - 6CAP C93 185 3.846 4.202 0.399 - 6CAP O10 186 3.680 4.057 0.318 - 6CAP C94 187 3.634 3.939 0.269 - 6CAP O11 188 3.697 3.839 0.251 - 6CAP H80 189 3.790 3.981 0.546 - 6CAP H81 190 3.957 3.996 0.500 - 6CAP H82 191 3.860 3.871 0.425 - 6CAP H83 192 3.891 4.112 0.135 - 6CAP H84 193 3.914 3.948 0.191 - 6CAP H85 194 4.016 4.073 0.252 - 6CAP H86 195 3.821 4.276 0.322 - 6CAP H87 196 3.789 4.211 0.492 - 6CAP H88 197 3.953 4.217 0.413 - 4.35558 4.35558 4.35558 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276000.0 - 197 - 1TET C1 1 4.391 3.033 0.667 - 1TET O1 2 4.324 3.046 0.770 - 1TET C2 3 4.338 2.946 0.557 - 1TET C3 4 4.423 2.893 0.464 - 1TET C4 5 4.373 2.810 0.366 - 1TET C5 6 4.238 2.797 0.341 - 1TET C6 7 4.190 2.722 0.231 - 1TET C7 8 4.085 2.769 0.146 - 1TET C8 9 4.034 2.680 0.046 - 1TET C9 10 4.081 2.551 0.033 - 1TET O2 11 4.025 2.466 -0.056 - 1TET C10 12 3.892 2.484 -0.095 - 1TET C11 13 4.181 2.499 0.113 - 1TET C12 14 4.231 2.586 0.211 - 1TET C13 15 4.033 2.910 0.143 - 1TET C14 16 4.129 3.015 0.143 - 1TET C15 17 4.087 3.146 0.141 - 1TET C16 18 3.954 3.176 0.137 - 1TET C17 19 3.855 3.075 0.138 - 1TET C18 20 3.898 2.939 0.145 - 1TET C19 21 3.712 3.107 0.133 - 1TET N1 22 3.690 3.205 0.030 - 1TET C20 23 3.665 3.156 0.270 - 1TET C21 24 4.147 2.852 0.438 - 1TET C22 25 4.202 2.922 0.549 - 1TET H1 26 4.528 2.916 0.472 - 1TET H2 27 4.438 2.757 0.297 - 1TET H3 28 3.960 2.721 -0.023 - 1TET H4 29 3.854 2.396 -0.147 - 1TET H5 30 3.877 2.568 -0.163 - 1TET H6 31 3.831 2.495 -0.005 - 1TET H7 32 4.225 2.401 0.100 - 1TET H8 33 4.308 2.547 0.277 - 1TET H9 34 4.236 2.999 0.140 - 1TET H10 35 4.154 3.230 0.129 - 1TET H11 36 3.920 3.279 0.134 - 1TET H12 37 3.826 2.859 0.141 - 1TET H13 38 3.648 3.021 0.114 - 1TET H14 39 3.729 3.298 0.043 - 1TET H15 40 3.556 3.169 0.263 - 1TET H16 41 3.720 3.250 0.282 - 1TET H17 42 3.686 3.082 0.347 - 1TET H18 43 4.038 2.847 0.435 - 1TET H19 44 4.134 2.963 0.622 - 2TET C23 45 3.639 3.169 -0.090 - 2TET O3 46 3.589 3.057 -0.109 - 2TET C24 47 3.646 3.254 -0.209 - 2TET C25 48 3.750 3.348 -0.226 - 2TET C26 49 3.752 3.432 -0.341 - 2TET C27 50 3.658 3.415 -0.441 - 2TET C28 51 3.662 3.503 -0.565 - 2TET C29 52 3.777 3.532 -0.643 - 2TET C30 53 3.759 3.611 -0.756 - 2TET C31 54 3.638 3.661 -0.797 - 2TET O4 55 3.645 3.747 -0.905 - 2TET C32 56 3.525 3.811 -0.940 - 2TET C33 57 3.522 3.624 -0.724 - 2TET C34 58 3.536 3.553 -0.605 - 2TET C35 59 3.916 3.493 -0.612 - 2TET C36 60 3.952 3.353 -0.585 - 2TET C37 61 4.088 3.327 -0.551 - 2TET C38 62 4.189 3.427 -0.542 - 2TET C39 63 4.157 3.559 -0.565 - 2TET C40 64 4.020 3.592 -0.603 - 2TET C41 65 4.264 3.669 -0.567 - 2TET N2 66 4.234 3.764 -0.459 - 2TET C42 67 4.263 3.742 -0.704 - 2TET C43 68 3.554 3.317 -0.428 - 2TET C44 69 3.551 3.240 -0.309 - 2TET H20 70 3.821 3.363 -0.145 - 2TET H21 71 3.826 3.509 -0.353 - 2TET H22 72 3.852 3.638 -0.805 - 2TET H23 73 3.550 3.882 -1.021 - 2TET H24 74 3.490 3.879 -0.861 - 2TET H25 75 3.456 3.734 -0.975 - 2TET H26 76 3.424 3.659 -0.753 - 2TET H27 77 3.441 3.539 -0.553 - 2TET H28 78 3.880 3.273 -0.593 - 2TET H29 79 4.128 3.226 -0.542 - 2TET H30 80 4.291 3.403 -0.517 - 2TET H31 81 3.999 3.695 -0.627 - 2TET H32 82 4.363 3.626 -0.553 - 2TET H33 83 4.147 3.753 -0.407 - 2TET H34 84 4.174 3.806 -0.721 - 2TET H35 85 4.263 3.659 -0.775 - 2TET H36 86 4.353 3.802 -0.718 - 2TET H37 87 3.481 3.296 -0.506 - 2TET H38 88 3.469 3.169 -0.308 - 3TET C45 89 4.315 3.860 -0.408 - 3TET O5 90 4.423 3.869 -0.466 - 3TET C46 91 4.297 3.917 -0.273 - 3TET C47 92 4.410 3.963 -0.205 - 3TET C48 93 4.411 4.010 -0.072 - 3TET C49 94 4.291 3.996 -0.003 - 3TET C50 95 4.277 4.030 0.137 - 3TET C51 96 4.225 3.940 0.235 - 3TET C52 97 4.227 3.984 0.369 - 3TET C53 98 4.270 4.112 0.401 - 3TET O6 99 4.258 4.144 0.538 - 3TET C54 100 4.232 4.284 0.561 - 3TET C55 101 4.327 4.197 0.308 - 3TET C56 102 4.338 4.154 0.177 - 3TET C57 103 4.187 3.797 0.204 - 3TET C58 104 4.270 3.707 0.149 - 3TET C59 105 4.241 3.572 0.150 - 3TET C60 106 4.119 3.533 0.199 - 3TET C61 107 4.025 3.626 0.254 - 3TET C62 108 4.067 3.757 0.257 - 3TET C63 109 3.883 3.592 0.292 - 3TET N3 110 3.796 3.661 0.194 - 3TET C64 111 3.839 3.621 0.435 - 3TET C65 112 4.178 3.948 -0.067 - 3TET C66 113 4.180 3.918 -0.202 - 3TET H39 114 4.508 3.974 -0.252 - 3TET H40 115 4.505 4.044 -0.030 - 3TET H41 116 4.192 3.929 0.455 - 3TET H42 117 4.321 4.345 0.543 - 3TET H43 118 4.199 4.297 0.665 - 3TET H44 119 4.150 4.327 0.503 - 3TET H45 120 4.363 4.294 0.342 - 3TET H46 121 4.392 4.216 0.107 - 3TET H47 122 4.362 3.736 0.097 - 3TET H48 123 4.311 3.496 0.115 - 3TET H49 124 4.097 3.429 0.183 - 3TET H50 125 3.999 3.835 0.290 - 3TET H51 126 3.861 3.486 0.274 - 3TET H52 127 3.806 3.762 0.191 - 3TET H53 128 3.743 3.574 0.460 - 3TET H54 129 3.830 3.729 0.446 - 3TET H55 130 3.904 3.577 0.512 - 3TET H56 131 4.086 3.930 -0.012 - 3TET H57 132 4.094 3.869 -0.248 - 4TET C67 133 3.747 3.609 0.084 - 4TET O7 134 3.740 3.489 0.066 - 4TET C68 135 3.690 3.694 -0.011 - 4TET C69 136 3.586 3.651 -0.093 - 4TET C70 137 3.527 3.734 -0.187 - 4TET C71 138 3.577 3.865 -0.206 - 4TET C72 139 3.505 3.942 -0.310 - 4TET C73 140 3.460 4.080 -0.297 - 4TET C74 141 3.410 4.153 -0.404 - 4TET C75 142 3.386 4.090 -0.524 - 4TET O8 143 3.334 4.151 -0.636 - 4TET C76 144 3.313 4.295 -0.637 - 4TET C77 145 3.423 3.953 -0.543 - 4TET C78 146 3.482 3.881 -0.443 - 4TET C79 147 3.478 4.151 -0.167 - 4TET C80 148 3.553 4.267 -0.166 - 4TET C81 149 3.580 4.334 -0.047 - 4TET C82 150 3.529 4.279 0.070 - 4TET C83 151 3.467 4.160 0.074 - 4TET C84 152 3.440 4.092 -0.046 - 4TET C85 153 3.428 4.101 0.214 - 4TET N4 154 3.526 3.992 0.239 - 4TET C86 155 3.282 4.041 0.223 - 4TET C87 156 3.686 3.912 -0.125 - 4TET C88 157 3.743 3.820 -0.033 - 4TET H58 158 3.555 3.550 -0.075 - 4TET H59 159 3.445 3.695 -0.246 - 4TET H60 160 3.387 4.257 -0.382 - 4TET H61 161 3.239 4.303 -0.557 - 4TET H62 162 3.267 4.319 -0.733 - 4TET H63 163 3.402 4.358 -0.629 - 4TET H64 164 3.413 3.903 -0.639 - 4TET H65 165 3.513 3.781 -0.468 - 4TET H66 166 3.595 4.303 -0.260 - 4TET H67 167 3.629 4.431 -0.049 - 4TET H68 168 3.546 4.335 0.161 - 4TET H69 169 3.391 3.996 -0.041 - 4TET H70 170 3.441 4.180 0.289 - 4TET H71 171 3.522 3.910 0.176 - 4TET H72 172 3.209 4.117 0.195 - 4TET H73 173 3.274 4.016 0.329 - 4TET H74 174 3.279 3.956 0.154 - 4TET H75 175 3.715 4.016 -0.128 - 4TET H76 176 3.827 3.861 0.024 - 5CAP C89 177 4.586 3.144 0.763 - 5CAP O9 178 4.515 3.091 0.647 - 5CAP H77 179 4.688 3.165 0.731 - 5CAP H78 180 4.578 3.065 0.839 - 5CAP H79 181 4.539 3.234 0.804 - 6CAP C90 182 3.784 4.324 0.437 - 6CAP C91 183 3.803 4.180 0.384 - 6CAP C92 184 3.889 4.098 0.481 - 6CAP C93 185 3.884 4.188 0.251 - 6CAP O10 186 3.666 4.122 0.373 - 6CAP C94 187 3.651 4.015 0.287 - 6CAP O11 188 3.739 3.942 0.252 - 6CAP H80 189 3.732 4.388 0.365 - 6CAP H81 190 3.882 4.370 0.447 - 6CAP H82 191 3.738 4.316 0.537 - 6CAP H83 192 3.909 3.993 0.458 - 6CAP H84 193 3.843 4.102 0.580 - 6CAP H85 194 3.985 4.152 0.485 - 6CAP H86 195 3.923 4.094 0.213 - 6CAP H87 196 3.815 4.229 0.177 - 6CAP H88 197 3.968 4.257 0.262 - 4.35033 4.35033 4.35033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280000.0 - 197 - 1TET C1 1 3.840 2.724 0.643 - 1TET O1 2 3.757 2.636 0.659 - 1TET C2 3 3.915 2.715 0.516 - 1TET C3 4 3.866 2.628 0.410 - 1TET C4 5 3.933 2.633 0.289 - 1TET C5 6 4.050 2.705 0.271 - 1TET C6 7 4.118 2.691 0.145 - 1TET C7 8 4.151 2.807 0.070 - 1TET C8 9 4.238 2.786 -0.045 - 1TET C9 10 4.283 2.654 -0.082 - 1TET O2 11 4.369 2.642 -0.186 - 1TET C10 12 4.512 2.626 -0.150 - 1TET C11 13 4.246 2.546 -0.001 - 1TET C12 14 4.169 2.561 0.113 - 1TET C13 15 4.116 2.943 0.104 - 1TET C14 16 4.220 3.040 0.114 - 1TET C15 17 4.192 3.171 0.147 - 1TET C16 18 4.058 3.218 0.170 - 1TET C17 19 3.951 3.130 0.154 - 1TET C18 20 3.986 2.989 0.122 - 1TET C19 21 3.804 3.161 0.157 - 1TET N1 22 3.769 3.234 0.035 - 1TET C20 23 3.761 3.252 0.272 - 1TET C21 24 4.108 2.782 0.380 - 1TET C22 25 4.041 2.779 0.502 - 1TET H1 26 3.778 2.565 0.417 - 1TET H2 27 3.889 2.574 0.210 - 1TET H3 28 4.279 2.865 -0.107 - 1TET H4 29 4.560 2.582 -0.239 - 1TET H5 30 4.530 2.559 -0.065 - 1TET H6 31 4.559 2.724 -0.133 - 1TET H7 32 4.284 2.445 -0.011 - 1TET H8 33 4.151 2.475 0.175 - 1TET H9 34 4.325 3.019 0.103 - 1TET H10 35 4.271 3.245 0.152 - 1TET H11 36 4.038 3.322 0.192 - 1TET H12 37 3.904 2.918 0.111 - 1TET H13 38 3.747 3.067 0.157 - 1TET H14 39 3.809 3.326 0.025 - 1TET H15 40 3.812 3.213 0.359 - 1TET H16 41 3.653 3.240 0.286 - 1TET H17 42 3.797 3.355 0.260 - 1TET H18 43 4.198 2.840 0.361 - 1TET H19 44 4.087 2.834 0.584 - 2TET C23 45 3.661 3.206 -0.047 - 2TET O3 46 3.586 3.111 -0.024 - 2TET C24 47 3.631 3.287 -0.170 - 2TET C25 48 3.530 3.249 -0.268 - 2TET C26 49 3.524 3.315 -0.389 - 2TET C27 50 3.599 3.427 -0.421 - 2TET C28 51 3.588 3.501 -0.550 - 2TET C29 52 3.694 3.517 -0.642 - 2TET C30 53 3.675 3.579 -0.761 - 2TET C31 54 3.549 3.634 -0.799 - 2TET O4 55 3.536 3.699 -0.917 - 2TET C32 56 3.416 3.750 -0.966 - 2TET C33 57 3.439 3.607 -0.712 - 2TET C34 58 3.462 3.543 -0.589 - 2TET C35 59 3.832 3.476 -0.607 - 2TET C36 60 3.862 3.342 -0.587 - 2TET C37 61 3.995 3.310 -0.539 - 2TET C38 62 4.094 3.408 -0.533 - 2TET C39 63 4.073 3.539 -0.578 - 2TET C40 64 3.938 3.570 -0.607 - 2TET C41 65 4.179 3.650 -0.583 - 2TET N2 66 4.172 3.734 -0.464 - 2TET C42 67 4.156 3.737 -0.708 - 2TET C43 68 3.697 3.467 -0.322 - 2TET C44 69 3.714 3.394 -0.196 - 2TET H20 70 3.467 3.162 -0.252 - 2TET H21 71 3.459 3.276 -0.466 - 2TET H22 72 3.764 3.589 -0.822 - 2TET H23 73 3.378 3.812 -0.884 - 2TET H24 74 3.345 3.671 -0.994 - 2TET H25 75 3.426 3.811 -1.056 - 2TET H26 76 3.337 3.636 -0.736 - 2TET H27 77 3.381 3.535 -0.517 - 2TET H28 78 3.782 3.269 -0.592 - 2TET H29 79 4.026 3.209 -0.514 - 2TET H30 80 4.186 3.373 -0.487 - 2TET H31 81 3.904 3.672 -0.625 - 2TET H32 82 4.279 3.604 -0.583 - 2TET H33 83 4.093 3.724 -0.401 - 2TET H34 84 4.235 3.813 -0.708 - 2TET H35 85 4.056 3.780 -0.698 - 2TET H36 86 4.161 3.677 -0.798 - 2TET H37 87 3.760 3.551 -0.348 - 2TET H38 88 3.786 3.423 -0.121 - 3TET C45 89 4.268 3.830 -0.431 - 3TET O5 90 4.361 3.850 -0.507 - 3TET C46 91 4.274 3.888 -0.294 - 3TET C47 92 4.175 3.874 -0.190 - 3TET C48 93 4.196 3.937 -0.066 - 3TET C49 94 4.302 4.016 -0.039 - 3TET C50 95 4.313 4.087 0.090 - 3TET C51 96 4.294 4.033 0.223 - 3TET C52 97 4.306 4.099 0.333 - 3TET C53 98 4.341 4.238 0.334 - 3TET O6 99 4.336 4.311 0.449 - 3TET C54 100 4.368 4.452 0.443 - 3TET C55 101 4.372 4.293 0.205 - 3TET C56 102 4.356 4.218 0.087 - 3TET C57 103 4.262 3.886 0.236 - 3TET C58 104 4.357 3.796 0.180 - 3TET C59 105 4.340 3.658 0.183 - 3TET C60 106 4.223 3.605 0.231 - 3TET C61 107 4.126 3.688 0.285 - 3TET C62 108 4.145 3.830 0.291 - 3TET C63 109 4.003 3.620 0.334 - 3TET N3 110 3.898 3.684 0.255 - 3TET C64 111 3.970 3.641 0.484 - 3TET C65 112 4.406 4.026 -0.137 - 3TET C66 113 4.394 3.957 -0.256 - 3TET H39 114 4.080 3.827 -0.214 - 3TET H40 115 4.113 3.943 0.004 - 3TET H41 116 4.282 4.046 0.425 - 3TET H42 117 4.375 4.498 0.542 - 3TET H43 118 4.293 4.510 0.389 - 3TET H44 119 4.465 4.469 0.396 - 3TET H45 120 4.398 4.398 0.190 - 3TET H46 121 4.375 4.262 -0.010 - 3TET H47 122 4.447 3.831 0.129 - 3TET H48 123 4.416 3.595 0.137 - 3TET H49 124 4.206 3.498 0.231 - 3TET H50 125 4.069 3.896 0.334 - 3TET H51 126 4.007 3.512 0.321 - 3TET H52 127 3.867 3.777 0.281 - 3TET H53 128 4.055 3.607 0.543 - 3TET H54 129 3.894 3.575 0.525 - 3TET H55 130 3.949 3.746 0.507 - 3TET H56 131 4.497 4.078 -0.109 - 3TET H57 132 4.471 3.970 -0.332 - 4TET C67 133 3.852 3.630 0.135 - 4TET O7 134 3.882 3.518 0.096 - 4TET C68 135 3.764 3.707 0.055 - 4TET C69 136 3.644 3.662 0.016 - 4TET C70 137 3.566 3.728 -0.079 - 4TET C71 138 3.603 3.855 -0.126 - 4TET C72 139 3.519 3.914 -0.228 - 4TET C73 140 3.480 4.054 -0.229 - 4TET C74 141 3.408 4.112 -0.332 - 4TET C75 142 3.371 4.037 -0.450 - 4TET O8 143 3.309 4.095 -0.555 - 4TET C76 144 3.337 4.044 -0.687 - 4TET C77 145 3.408 3.901 -0.449 - 4TET C78 146 3.479 3.847 -0.343 - 4TET C79 147 3.523 4.143 -0.112 - 4TET C80 148 3.586 4.264 -0.139 - 4TET C81 149 3.623 4.345 -0.039 - 4TET C82 150 3.593 4.313 0.098 - 4TET C83 151 3.524 4.194 0.128 - 4TET C84 152 3.491 4.110 0.022 - 4TET C85 153 3.483 4.165 0.268 - 4TET N4 154 3.574 4.064 0.318 - 4TET C86 155 3.331 4.127 0.280 - 4TET C87 156 3.725 3.904 -0.090 - 4TET C88 157 3.805 3.827 0.001 - 4TET H58 158 3.598 3.577 0.064 - 4TET H59 159 3.468 3.692 -0.111 - 4TET H60 160 3.370 4.213 -0.324 - 4TET H61 161 3.273 3.963 -0.722 - 4TET H62 162 3.441 4.010 -0.700 - 4TET H63 163 3.334 4.128 -0.757 - 4TET H64 164 3.392 3.829 -0.528 - 4TET H65 165 3.521 3.747 -0.353 - 4TET H66 166 3.603 4.281 -0.245 - 4TET H67 167 3.667 4.441 -0.065 - 4TET H68 168 3.632 4.375 0.178 - 4TET H69 169 3.435 4.018 0.031 - 4TET H70 170 3.506 4.251 0.333 - 4TET H71 171 3.531 3.972 0.330 - 4TET H72 172 3.299 4.110 0.383 - 4TET H73 173 3.310 4.033 0.230 - 4TET H74 174 3.270 4.205 0.232 - 4TET H75 175 3.765 3.996 -0.132 - 4TET H76 176 3.897 3.880 0.025 - 5CAP C89 177 3.793 2.825 0.849 - 5CAP O9 178 3.873 2.815 0.733 - 5CAP H77 179 3.797 2.739 0.917 - 5CAP H78 180 3.688 2.844 0.821 - 5CAP H79 181 3.830 2.911 0.906 - 6CAP C90 182 3.966 4.169 0.480 - 6CAP C91 183 3.899 4.221 0.350 - 6CAP C92 184 3.968 4.182 0.216 - 6CAP C93 185 3.909 4.376 0.350 - 6CAP O10 186 3.759 4.197 0.358 - 6CAP C94 187 3.711 4.070 0.336 - 6CAP O11 188 3.769 3.963 0.343 - 6CAP H80 189 4.058 4.220 0.509 - 6CAP H81 190 4.000 4.066 0.463 - 6CAP H82 191 3.897 4.178 0.565 - 6CAP H83 192 3.916 4.213 0.125 - 6CAP H84 193 3.980 4.074 0.204 - 6CAP H85 194 4.068 4.225 0.209 - 6CAP H86 195 3.838 4.416 0.423 - 6CAP H87 196 4.007 4.415 0.379 - 6CAP H88 197 3.887 4.412 0.249 - 4.34370 4.34370 4.34370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290000.0 - 197 - 1TET C1 1 3.764 3.164 0.637 - 1TET O1 2 3.675 3.117 0.704 - 1TET C2 3 3.854 3.068 0.567 - 1TET C3 4 3.968 3.107 0.490 - 1TET C4 5 4.045 3.017 0.417 - 1TET C5 6 4.021 2.881 0.428 - 1TET C6 7 4.108 2.776 0.366 - 1TET C7 8 4.166 2.788 0.235 - 1TET C8 9 4.257 2.696 0.184 - 1TET C9 10 4.299 2.584 0.261 - 1TET O2 11 4.395 2.494 0.230 - 1TET C10 12 4.483 2.537 0.118 - 1TET C11 13 4.246 2.565 0.388 - 1TET C12 14 4.155 2.658 0.440 - 1TET C13 15 4.125 2.899 0.142 - 1TET C14 16 4.218 2.982 0.068 - 1TET C15 17 4.169 3.073 -0.022 - 1TET C16 18 4.035 3.092 -0.038 - 1TET C17 19 3.945 3.015 0.038 - 1TET C18 20 3.989 2.918 0.127 - 1TET C19 21 3.796 3.039 0.028 - 1TET N1 22 3.756 3.133 -0.075 - 1TET C20 23 3.747 3.101 0.157 - 1TET C21 24 3.924 2.839 0.519 - 1TET C22 25 3.834 2.933 0.580 - 1TET H1 26 3.996 3.210 0.477 - 1TET H2 27 4.121 3.060 0.353 - 1TET H3 28 4.290 2.701 0.080 - 1TET H4 29 4.566 2.466 0.115 - 1TET H5 30 4.523 2.638 0.129 - 1TET H6 31 4.432 2.527 0.022 - 1TET H7 32 4.278 2.479 0.444 - 1TET H8 33 4.127 2.631 0.542 - 1TET H9 34 4.326 2.970 0.073 - 1TET H10 35 4.235 3.139 -0.077 - 1TET H11 36 4.015 3.179 -0.100 - 1TET H12 37 3.918 2.850 0.170 - 1TET H13 38 3.745 2.942 0.017 - 1TET H14 39 3.783 3.229 -0.054 - 1TET H15 40 3.754 3.039 0.246 - 1TET H16 41 3.639 3.120 0.148 - 1TET H17 42 3.793 3.200 0.174 - 1TET H18 43 3.912 2.731 0.530 - 1TET H19 44 3.742 2.903 0.632 - 2TET C23 45 3.724 3.095 -0.201 - 2TET O3 46 3.715 2.974 -0.227 - 2TET C24 47 3.706 3.192 -0.308 - 2TET C25 48 3.760 3.320 -0.294 - 2TET C26 49 3.742 3.414 -0.401 - 2TET C27 50 3.656 3.383 -0.511 - 2TET C28 51 3.615 3.493 -0.605 - 2TET C29 52 3.694 3.595 -0.652 - 2TET C30 53 3.635 3.693 -0.733 - 2TET C31 54 3.502 3.701 -0.766 - 2TET O4 55 3.458 3.807 -0.845 - 2TET C32 56 3.315 3.813 -0.879 - 2TET C33 57 3.423 3.599 -0.724 - 2TET C34 58 3.477 3.494 -0.642 - 2TET C35 59 3.840 3.605 -0.632 - 2TET C36 60 3.917 3.495 -0.653 - 2TET C37 61 4.055 3.496 -0.655 - 2TET C38 62 4.126 3.615 -0.645 - 2TET C39 63 4.050 3.740 -0.629 - 2TET C40 64 3.908 3.727 -0.621 - 2TET C41 65 4.128 3.868 -0.622 - 2TET N2 66 4.136 3.907 -0.486 - 2TET C42 67 4.067 3.988 -0.701 - 2TET C43 68 3.608 3.254 -0.519 - 2TET C44 69 3.633 3.158 -0.423 - 2TET H20 70 3.826 3.339 -0.210 - 2TET H21 71 3.782 3.512 -0.377 - 2TET H22 72 3.689 3.778 -0.774 - 2TET H23 73 3.305 3.915 -0.917 - 2TET H24 74 3.260 3.809 -0.784 - 2TET H25 75 3.283 3.748 -0.961 - 2TET H26 76 3.317 3.589 -0.746 - 2TET H27 77 3.405 3.427 -0.598 - 2TET H28 78 3.872 3.398 -0.672 - 2TET H29 79 4.108 3.403 -0.673 - 2TET H30 80 4.235 3.617 -0.649 - 2TET H31 81 3.851 3.820 -0.618 - 2TET H32 82 4.226 3.839 -0.661 - 2TET H33 83 4.084 3.851 -0.419 - 2TET H34 84 4.131 4.075 -0.685 - 2TET H35 85 3.965 4.013 -0.674 - 2TET H36 86 4.072 3.968 -0.808 - 2TET H37 87 3.540 3.225 -0.599 - 2TET H38 88 3.596 3.060 -0.449 - 3TET C45 89 4.236 3.988 -0.444 - 3TET O5 90 4.318 4.033 -0.523 - 3TET C46 91 4.266 4.003 -0.298 - 3TET C47 92 4.393 4.041 -0.254 - 3TET C48 93 4.413 4.063 -0.119 - 3TET C49 94 4.315 4.040 -0.020 - 3TET C50 95 4.354 4.051 0.125 - 3TET C51 96 4.348 3.941 0.213 - 3TET C52 97 4.381 3.959 0.350 - 3TET C53 98 4.417 4.088 0.388 - 3TET O6 99 4.447 4.110 0.523 - 3TET C54 100 4.399 4.226 0.587 - 3TET C55 101 4.419 4.195 0.297 - 3TET C56 102 4.387 4.175 0.163 - 3TET C57 103 4.322 3.804 0.161 - 3TET C58 104 4.412 3.751 0.073 - 3TET C59 105 4.388 3.626 0.018 - 3TET C60 106 4.270 3.555 0.055 - 3TET C61 107 4.183 3.608 0.146 - 3TET C62 108 4.213 3.735 0.204 - 3TET C63 109 4.060 3.533 0.185 - 3TET N3 110 3.949 3.598 0.123 - 3TET C64 111 4.040 3.527 0.334 - 3TET C65 112 4.187 4.011 -0.065 - 3TET C66 113 4.164 3.989 -0.203 - 3TET H39 114 4.476 4.057 -0.320 - 3TET H40 115 4.511 4.095 -0.085 - 3TET H41 116 4.378 3.875 0.418 - 3TET H42 117 4.475 4.304 0.576 - 3TET H43 118 4.392 4.208 0.695 - 3TET H44 119 4.298 4.251 0.554 - 3TET H45 120 4.443 4.296 0.331 - 3TET H46 121 4.385 4.263 0.100 - 3TET H47 122 4.498 3.810 0.042 - 3TET H48 123 4.449 3.564 -0.047 - 3TET H49 124 4.251 3.462 0.002 - 3TET H50 125 4.144 3.786 0.271 - 3TET H51 126 4.073 3.430 0.148 - 3TET H52 127 3.916 3.690 0.156 - 3TET H53 128 4.131 3.493 0.384 - 3TET H54 129 3.963 3.454 0.362 - 3TET H55 130 4.011 3.626 0.367 - 3TET H56 131 4.105 3.997 0.005 - 3TET H57 132 4.064 3.969 -0.239 - 4TET C67 133 3.851 3.538 0.045 - 4TET O7 134 3.848 3.417 0.036 - 4TET C68 135 3.758 3.634 -0.026 - 4TET C69 136 3.640 3.582 -0.088 - 4TET C70 137 3.559 3.671 -0.158 - 4TET C71 138 3.583 3.805 -0.166 - 4TET C72 139 3.491 3.897 -0.241 - 4TET C73 140 3.448 4.027 -0.204 - 4TET C74 141 3.357 4.092 -0.285 - 4TET C75 142 3.309 4.045 -0.403 - 4TET O8 143 3.223 4.120 -0.473 - 4TET C76 144 3.228 4.115 -0.614 - 4TET C77 145 3.350 3.919 -0.443 - 4TET C78 146 3.435 3.848 -0.362 - 4TET C79 147 3.490 4.089 -0.080 - 4TET C80 148 3.550 4.213 -0.083 - 4TET C81 149 3.604 4.267 0.037 - 4TET C82 150 3.591 4.197 0.155 - 4TET C83 151 3.533 4.072 0.158 - 4TET C84 152 3.480 4.018 0.040 - 4TET C85 153 3.535 3.983 0.279 - 4TET N4 154 3.653 3.895 0.265 - 4TET C86 155 3.413 3.892 0.301 - 4TET C87 156 3.702 3.855 -0.114 - 4TET C88 157 3.790 3.773 -0.040 - 4TET H58 158 3.601 3.482 -0.087 - 4TET H59 159 3.472 3.624 -0.204 - 4TET H60 160 3.324 4.194 -0.264 - 4TET H61 161 3.193 4.016 -0.646 - 4TET H62 162 3.327 4.142 -0.652 - 4TET H63 163 3.147 4.182 -0.645 - 4TET H64 164 3.309 3.865 -0.527 - 4TET H65 165 3.459 3.746 -0.392 - 4TET H66 166 3.560 4.270 -0.175 - 4TET H67 167 3.641 4.369 0.033 - 4TET H68 168 3.639 4.233 0.246 - 4TET H69 169 3.438 3.918 0.033 - 4TET H70 170 3.536 4.051 0.365 - 4TET H71 171 3.654 3.811 0.206 - 4TET H72 172 3.423 3.838 0.395 - 4TET H73 173 3.404 3.817 0.222 - 4TET H74 174 3.328 3.961 0.307 - 4TET H75 175 3.726 3.958 -0.137 - 4TET H76 176 3.880 3.821 -0.004 - 5CAP C89 177 3.703 3.376 0.713 - 5CAP O9 178 3.797 3.302 0.635 - 5CAP H77 179 3.695 3.339 0.816 - 5CAP H78 180 3.601 3.368 0.676 - 5CAP H79 181 3.735 3.481 0.720 - 6CAP C90 182 4.027 4.015 0.471 - 6CAP C91 183 3.926 4.100 0.395 - 6CAP C92 184 3.981 4.129 0.259 - 6CAP C93 185 3.907 4.240 0.461 - 6CAP O10 186 3.792 4.044 0.384 - 6CAP C94 187 3.782 3.933 0.302 - 6CAP O11 188 3.869 3.858 0.265 - 6CAP H80 189 4.123 4.062 0.453 - 6CAP H81 190 4.037 3.910 0.441 - 6CAP H82 191 4.004 4.017 0.578 - 6CAP H83 192 3.905 4.147 0.182 - 6CAP H84 193 4.031 4.038 0.225 - 6CAP H85 194 4.055 4.210 0.250 - 6CAP H86 195 3.874 4.227 0.565 - 6CAP H87 196 4.001 4.294 0.477 - 6CAP H88 197 3.831 4.298 0.409 - 4.33990 4.33990 4.33990 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296000.0 - 197 - 1TET C1 1 3.989 3.078 0.727 - 1TET O1 2 3.958 2.963 0.766 - 1TET C2 3 4.056 3.099 0.596 - 1TET C3 4 4.086 2.984 0.518 - 1TET C4 5 4.143 2.995 0.391 - 1TET C5 6 4.176 3.119 0.332 - 1TET C6 7 4.235 3.126 0.201 - 1TET C7 8 4.186 3.064 0.082 - 1TET C8 9 4.254 3.081 -0.038 - 1TET C9 10 4.375 3.148 -0.044 - 1TET O2 11 4.446 3.180 -0.165 - 1TET C10 12 4.402 3.141 -0.289 - 1TET C11 13 4.426 3.201 0.075 - 1TET C12 14 4.354 3.195 0.196 - 1TET C13 15 4.053 2.992 0.086 - 1TET C14 16 4.049 2.853 0.067 - 1TET C15 17 3.929 2.777 0.084 - 1TET C16 18 3.809 2.850 0.108 - 1TET C17 19 3.812 2.992 0.115 - 1TET C18 20 3.933 3.060 0.102 - 1TET C19 21 3.681 3.069 0.147 - 1TET N1 22 3.662 3.154 0.030 - 1TET C20 23 3.703 3.145 0.279 - 1TET C21 24 4.145 3.237 0.406 - 1TET C22 25 4.082 3.225 0.531 - 1TET H1 26 4.061 2.884 0.551 - 1TET H2 27 4.171 2.905 0.336 - 1TET H3 28 4.209 3.041 -0.128 - 1TET H4 29 4.293 3.152 -0.299 - 1TET H5 30 4.433 3.036 -0.287 - 1TET H6 31 4.456 3.200 -0.365 - 1TET H7 32 4.519 3.258 0.082 - 1TET H8 33 4.405 3.236 0.282 - 1TET H9 34 4.140 2.796 0.049 - 1TET H10 35 3.917 2.669 0.088 - 1TET H11 36 3.717 2.800 0.135 - 1TET H12 37 3.922 3.168 0.105 - 1TET H13 38 3.600 2.998 0.156 - 1TET H14 39 3.694 3.251 0.036 - 1TET H15 40 3.747 3.244 0.267 - 1TET H16 41 3.765 3.091 0.352 - 1TET H17 42 3.608 3.159 0.332 - 1TET H18 43 4.168 3.335 0.364 - 1TET H19 44 4.048 3.315 0.582 - 2TET C23 45 3.606 3.120 -0.089 - 2TET O3 46 3.568 3.002 -0.101 - 2TET C24 47 3.607 3.209 -0.210 - 2TET C25 48 3.533 3.174 -0.324 - 2TET C26 49 3.543 3.257 -0.438 - 2TET C27 50 3.612 3.379 -0.437 - 2TET C28 51 3.609 3.470 -0.557 - 2TET C29 52 3.728 3.497 -0.633 - 2TET C30 53 3.709 3.587 -0.740 - 2TET C31 54 3.585 3.648 -0.772 - 2TET O4 55 3.585 3.739 -0.876 - 2TET C32 56 3.461 3.796 -0.923 - 2TET C33 57 3.476 3.613 -0.696 - 2TET C34 58 3.491 3.532 -0.594 - 2TET C35 59 3.867 3.448 -0.612 - 2TET C36 60 3.896 3.319 -0.569 - 2TET C37 61 4.026 3.273 -0.542 - 2TET C38 62 4.130 3.363 -0.558 - 2TET C39 63 4.104 3.497 -0.597 - 2TET C40 64 3.973 3.542 -0.623 - 2TET C41 65 4.221 3.590 -0.617 - 2TET N2 66 4.223 3.679 -0.504 - 2TET C42 67 4.204 3.674 -0.748 - 2TET C43 68 3.682 3.418 -0.321 - 2TET C44 69 3.682 3.330 -0.206 - 2TET H20 70 3.468 3.087 -0.324 - 2TET H21 71 3.486 3.236 -0.528 - 2TET H22 72 3.799 3.612 -0.795 - 2TET H23 73 3.476 3.858 -1.012 - 2TET H24 74 3.423 3.856 -0.839 - 2TET H25 75 3.391 3.717 -0.952 - 2TET H26 76 3.377 3.654 -0.712 - 2TET H27 77 3.401 3.524 -0.534 - 2TET H28 78 3.824 3.238 -0.570 - 2TET H29 79 4.058 3.172 -0.518 - 2TET H30 80 4.230 3.325 -0.541 - 2TET H31 81 3.957 3.647 -0.641 - 2TET H32 82 4.308 3.523 -0.628 - 2TET H33 83 4.144 3.665 -0.440 - 2TET H34 84 4.133 3.757 -0.741 - 2TET H35 85 4.182 3.606 -0.832 - 2TET H36 86 4.301 3.720 -0.772 - 2TET H37 87 3.731 3.515 -0.330 - 2TET H38 88 3.728 3.359 -0.112 - 3TET C45 89 4.330 3.747 -0.455 - 3TET O5 90 4.433 3.752 -0.524 - 3TET C46 91 4.332 3.811 -0.320 - 3TET C47 92 4.211 3.835 -0.246 - 3TET C48 93 4.207 3.887 -0.115 - 3TET C49 94 4.334 3.923 -0.057 - 3TET C50 95 4.338 3.965 0.085 - 3TET C51 96 4.285 3.886 0.191 - 3TET C52 97 4.306 3.933 0.320 - 3TET C53 98 4.363 4.057 0.352 - 3TET O6 99 4.373 4.105 0.475 - 3TET C54 100 4.445 4.019 0.565 - 3TET C55 101 4.404 4.135 0.245 - 3TET C56 102 4.399 4.087 0.114 - 3TET C57 103 4.226 3.749 0.177 - 3TET C58 104 4.301 3.651 0.106 - 3TET C59 105 4.257 3.522 0.094 - 3TET C60 106 4.129 3.492 0.142 - 3TET C61 107 4.050 3.581 0.210 - 3TET C62 108 4.103 3.711 0.239 - 3TET C63 109 3.915 3.533 0.262 - 3TET N3 110 3.820 3.623 0.204 - 3TET C64 111 3.906 3.540 0.412 - 3TET C65 112 4.451 3.915 -0.135 - 3TET C66 113 4.451 3.849 -0.261 - 3TET H39 114 4.118 3.803 -0.291 - 3TET H40 115 4.109 3.894 -0.068 - 3TET H41 116 4.280 3.866 0.402 - 3TET H42 117 4.514 3.949 0.518 - 3TET H43 118 4.378 3.949 0.615 - 3TET H44 119 4.501 4.074 0.642 - 3TET H45 120 4.448 4.230 0.271 - 3TET H46 121 4.420 4.153 0.030 - 3TET H47 122 4.400 3.677 0.069 - 3TET H48 123 4.313 3.438 0.052 - 3TET H49 124 4.093 3.393 0.120 - 3TET H50 125 4.041 3.785 0.289 - 3TET H51 126 3.905 3.429 0.228 - 3TET H52 127 3.846 3.722 0.200 - 3TET H53 128 3.908 3.644 0.447 - 3TET H54 129 3.990 3.495 0.464 - 3TET H55 130 3.815 3.492 0.450 - 3TET H56 131 4.539 3.949 -0.082 - 3TET H57 132 4.546 3.849 -0.314 - 4TET C67 133 3.727 3.585 0.110 - 4TET O7 134 3.685 3.471 0.106 - 4TET C68 135 3.673 3.678 0.010 - 4TET C69 136 3.566 3.644 -0.067 - 4TET C70 137 3.511 3.732 -0.164 - 4TET C71 138 3.578 3.848 -0.196 - 4TET C72 139 3.519 3.940 -0.293 - 4TET C73 140 3.507 4.078 -0.275 - 4TET C74 141 3.455 4.157 -0.375 - 4TET C75 142 3.415 4.104 -0.498 - 4TET O8 143 3.367 4.198 -0.583 - 4TET C76 144 3.315 4.148 -0.706 - 4TET C77 145 3.417 3.969 -0.516 - 4TET C78 146 3.465 3.885 -0.415 - 4TET C79 147 3.546 4.146 -0.148 - 4TET C80 148 3.621 4.263 -0.157 - 4TET C81 149 3.662 4.322 -0.035 - 4TET C82 150 3.622 4.272 0.090 - 4TET C83 151 3.543 4.156 0.093 - 4TET C84 152 3.501 4.095 -0.025 - 4TET C85 153 3.524 4.082 0.224 - 4TET N4 154 3.625 3.978 0.230 - 4TET C86 155 3.383 4.037 0.241 - 4TET C87 156 3.691 3.883 -0.119 - 4TET C88 157 3.741 3.797 -0.021 - 4TET H58 158 3.525 3.546 -0.042 - 4TET H59 159 3.422 3.700 -0.216 - 4TET H60 160 3.436 4.264 -0.362 - 4TET H61 161 3.387 4.112 -0.780 - 4TET H62 162 3.264 4.231 -0.754 - 4TET H63 163 3.236 4.072 -0.694 - 4TET H64 164 3.374 3.914 -0.598 - 4TET H65 165 3.465 3.779 -0.434 - 4TET H66 166 3.655 4.300 -0.253 - 4TET H67 167 3.738 4.398 -0.053 - 4TET H68 168 3.663 4.323 0.176 - 4TET H69 169 3.441 4.004 -0.022 - 4TET H70 170 3.553 4.142 0.311 - 4TET H71 171 3.618 3.905 0.158 - 4TET H72 172 3.313 4.119 0.224 - 4TET H73 173 3.374 3.994 0.341 - 4TET H74 174 3.349 3.963 0.168 - 4TET H75 175 3.742 3.976 -0.140 - 4TET H76 176 3.832 3.828 0.028 - 5CAP C89 177 3.869 3.172 0.908 - 5CAP O9 178 3.964 3.193 0.804 - 5CAP H77 179 3.821 3.260 0.953 - 5CAP H78 180 3.919 3.117 0.988 - 5CAP H79 181 3.784 3.111 0.873 - 6CAP C90 182 3.834 4.190 0.589 - 6CAP C91 183 3.848 4.061 0.518 - 6CAP C92 184 3.799 3.945 0.596 - 6CAP C93 185 3.991 4.045 0.473 - 6CAP O10 186 3.754 4.079 0.403 - 6CAP C94 187 3.740 3.979 0.308 - 6CAP O11 188 3.819 3.891 0.286 - 6CAP H80 189 3.848 4.276 0.523 - 6CAP H81 190 3.911 4.198 0.666 - 6CAP H82 191 3.730 4.196 0.624 - 6CAP H83 192 3.856 3.949 0.690 - 6CAP H84 193 3.804 3.847 0.548 - 6CAP H85 194 3.695 3.967 0.622 - 6CAP H86 195 4.058 4.076 0.554 - 6CAP H87 196 4.021 3.944 0.443 - 6CAP H88 197 4.010 4.107 0.385 - 4.34873 4.34873 4.34873 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 46000.0 - 197 - 1TET C1 1 4.348 2.955 0.733 - 1TET O1 2 4.276 3.030 0.805 - 1TET C2 3 4.291 2.887 0.615 - 1TET C3 4 4.153 2.902 0.576 - 1TET C4 5 4.105 2.853 0.461 - 1TET C5 6 4.186 2.772 0.377 - 1TET C6 7 4.130 2.698 0.263 - 1TET C7 8 4.046 2.753 0.161 - 1TET C8 9 3.996 2.670 0.058 - 1TET C9 10 4.029 2.531 0.055 - 1TET O2 11 3.988 2.449 -0.045 - 1TET C10 12 3.886 2.485 -0.146 - 1TET C11 13 4.114 2.479 0.154 - 1TET C12 14 4.166 2.564 0.251 - 1TET C13 15 4.025 2.902 0.149 - 1TET C14 16 4.136 2.988 0.160 - 1TET C15 17 4.120 3.125 0.157 - 1TET C16 18 3.987 3.182 0.131 - 1TET C17 19 3.877 3.098 0.131 - 1TET C18 20 3.899 2.960 0.135 - 1TET C19 21 3.744 3.159 0.113 - 1TET N1 22 3.734 3.245 -0.005 - 1TET C20 23 3.695 3.249 0.236 - 1TET C21 24 4.319 2.757 0.410 - 1TET C22 25 4.369 2.812 0.529 - 1TET H1 26 4.092 2.966 0.638 - 1TET H2 27 4.001 2.873 0.439 - 1TET H3 28 3.933 2.718 -0.015 - 1TET H4 29 3.933 2.550 -0.219 - 1TET H5 30 3.799 2.529 -0.096 - 1TET H6 31 3.863 2.391 -0.198 - 1TET H7 32 4.140 2.375 0.148 - 1TET H8 33 4.224 2.511 0.326 - 1TET H9 34 4.233 2.942 0.176 - 1TET H10 35 4.200 3.195 0.175 - 1TET H11 36 3.967 3.288 0.118 - 1TET H12 37 3.809 2.897 0.131 - 1TET H13 38 3.673 3.076 0.111 - 1TET H14 39 3.779 3.337 -0.009 - 1TET H15 40 3.691 3.188 0.328 - 1TET H16 41 3.599 3.297 0.220 - 1TET H17 42 3.776 3.322 0.242 - 1TET H18 43 4.391 2.704 0.349 - 1TET H19 44 4.476 2.796 0.541 - 2TET C23 45 3.652 3.215 -0.114 - 2TET O3 46 3.593 3.106 -0.117 - 2TET C24 47 3.640 3.301 -0.237 - 2TET C25 48 3.714 3.424 -0.246 - 2TET C26 49 3.724 3.506 -0.354 - 2TET C27 50 3.648 3.467 -0.468 - 2TET C28 51 3.649 3.542 -0.595 - 2TET C29 52 3.766 3.575 -0.665 - 2TET C30 53 3.753 3.654 -0.782 - 2TET C31 54 3.629 3.701 -0.822 - 2TET O4 55 3.625 3.794 -0.923 - 2TET C32 56 3.723 3.802 -1.026 - 2TET C33 57 3.513 3.657 -0.753 - 2TET C34 58 3.520 3.580 -0.634 - 2TET C35 59 3.902 3.529 -0.628 - 2TET C36 60 3.929 3.401 -0.587 - 2TET C37 61 4.062 3.352 -0.567 - 2TET C38 62 4.167 3.443 -0.584 - 2TET C39 63 4.142 3.575 -0.632 - 2TET C40 64 4.008 3.615 -0.653 - 2TET C41 65 4.253 3.676 -0.650 - 2TET N2 66 4.266 3.757 -0.523 - 2TET C42 67 4.234 3.766 -0.767 - 2TET C43 68 3.560 3.355 -0.459 - 2TET C44 69 3.556 3.270 -0.348 - 2TET H20 70 3.777 3.466 -0.167 - 2TET H21 71 3.791 3.591 -0.356 - 2TET H22 72 3.840 3.682 -0.841 - 2TET H23 73 3.744 3.705 -1.071 - 2TET H24 74 3.822 3.837 -0.993 - 2TET H25 75 3.689 3.879 -1.095 - 2TET H26 76 3.418 3.694 -0.791 - 2TET H27 77 3.437 3.541 -0.577 - 2TET H28 78 3.848 3.328 -0.581 - 2TET H29 79 4.087 3.251 -0.534 - 2TET H30 80 4.269 3.410 -0.567 - 2TET H31 81 3.979 3.716 -0.676 - 2TET H32 82 4.342 3.612 -0.660 - 2TET H33 83 4.207 3.729 -0.446 - 2TET H34 84 4.161 3.847 -0.755 - 2TET H35 85 4.211 3.706 -0.856 - 2TET H36 86 4.328 3.818 -0.789 - 2TET H37 87 3.497 3.320 -0.540 - 2TET H38 88 3.508 3.172 -0.357 - 3TET C45 89 4.375 3.828 -0.490 - 3TET O5 90 4.477 3.840 -0.562 - 3TET C46 91 4.357 3.908 -0.365 - 3TET C47 92 4.233 3.921 -0.290 - 3TET C48 93 4.236 3.958 -0.158 - 3TET C49 94 4.349 4.017 -0.099 - 3TET C50 95 4.337 4.090 0.030 - 3TET C51 96 4.280 4.039 0.146 - 3TET C52 97 4.253 4.109 0.259 - 3TET C53 98 4.289 4.252 0.260 - 3TET O6 99 4.281 4.342 0.366 - 3TET C54 100 4.209 4.298 0.487 - 3TET C55 101 4.348 4.306 0.146 - 3TET C56 102 4.378 4.228 0.033 - 3TET C57 103 4.258 3.889 0.165 - 3TET C58 104 4.360 3.803 0.126 - 3TET C59 105 4.348 3.669 0.145 - 3TET C60 106 4.232 3.611 0.194 - 3TET C61 107 4.122 3.696 0.222 - 3TET C62 108 4.140 3.837 0.210 - 3TET C63 109 3.992 3.625 0.258 - 3TET N3 110 3.888 3.696 0.187 - 3TET C64 111 3.955 3.632 0.402 - 3TET C65 112 4.463 4.036 -0.177 - 3TET C66 113 4.467 3.976 -0.306 - 3TET H39 114 4.142 3.882 -0.333 - 3TET H40 115 4.148 3.950 -0.094 - 3TET H41 116 4.207 4.060 0.344 - 3TET H42 117 4.219 4.380 0.558 - 3TET H43 118 4.249 4.205 0.530 - 3TET H44 119 4.103 4.285 0.461 - 3TET H45 120 4.371 4.411 0.145 - 3TET H46 121 4.416 4.283 -0.051 - 3TET H47 122 4.461 3.828 0.098 - 3TET H48 123 4.434 3.608 0.123 - 3TET H49 124 4.237 3.504 0.207 - 3TET H50 125 4.064 3.904 0.248 - 3TET H51 126 3.992 3.518 0.243 - 3TET H52 127 3.858 3.787 0.224 - 3TET H53 128 3.854 3.595 0.417 - 3TET H54 129 3.967 3.735 0.438 - 3TET H55 130 4.021 3.572 0.463 - 3TET H56 131 4.552 4.083 -0.136 - 3TET H57 132 4.564 3.979 -0.354 - 4TET C67 133 3.814 3.640 0.085 - 4TET O7 134 3.821 3.518 0.062 - 4TET C68 135 3.733 3.714 -0.004 - 4TET C69 136 3.615 3.665 -0.060 - 4TET C70 137 3.540 3.738 -0.157 - 4TET C71 138 3.579 3.865 -0.196 - 4TET C72 139 3.498 3.939 -0.289 - 4TET C73 140 3.465 4.076 -0.282 - 4TET C74 141 3.390 4.138 -0.388 - 4TET C75 142 3.352 4.065 -0.495 - 4TET O8 143 3.275 4.132 -0.589 - 4TET C76 144 3.208 4.062 -0.693 - 4TET C77 145 3.387 3.928 -0.501 - 4TET C78 146 3.455 3.866 -0.402 - 4TET C79 147 3.500 4.165 -0.165 - 4TET C80 148 3.541 4.291 -0.189 - 4TET C81 149 3.571 4.369 -0.076 - 4TET C82 150 3.562 4.331 0.054 - 4TET C83 151 3.513 4.200 0.085 - 4TET C84 152 3.480 4.122 -0.031 - 4TET C85 153 3.489 4.152 0.231 - 4TET N4 154 3.567 4.038 0.247 - 4TET C86 155 3.345 4.115 0.268 - 4TET C87 156 3.691 3.923 -0.140 - 4TET C88 157 3.765 3.850 -0.040 - 4TET H58 158 3.585 3.561 -0.046 - 4TET H59 159 3.452 3.684 -0.195 - 4TET H60 160 3.366 4.244 -0.376 - 4TET H61 161 3.146 3.986 -0.644 - 4TET H62 162 3.278 4.012 -0.761 - 4TET H63 163 3.140 4.122 -0.755 - 4TET H64 164 3.344 3.861 -0.575 - 4TET H65 165 3.478 3.760 -0.405 - 4TET H66 166 3.554 4.324 -0.292 - 4TET H67 167 3.605 4.469 -0.097 - 4TET H68 168 3.586 4.401 0.133 - 4TET H69 169 3.436 4.026 -0.009 - 4TET H70 170 3.525 4.228 0.301 - 4TET H71 171 3.621 4.010 0.165 - 4TET H72 172 3.290 4.046 0.202 - 4TET H73 173 3.281 4.203 0.277 - 4TET H74 174 3.347 4.062 0.364 - 4TET H75 175 3.723 4.022 -0.170 - 4TET H76 176 3.858 3.893 -0.006 - 5CAP C89 177 4.531 2.990 0.871 - 5CAP O9 178 4.475 2.919 0.762 - 5CAP H77 179 4.625 2.936 0.892 - 5CAP H78 180 4.460 2.996 0.954 - 5CAP H79 181 4.563 3.092 0.847 - 6CAP C90 182 3.629 3.884 0.637 - 6CAP C91 183 3.655 4.034 0.601 - 6CAP C92 184 3.800 4.072 0.623 - 6CAP C93 185 3.581 4.135 0.696 - 6CAP O10 186 3.598 4.075 0.475 - 6CAP C94 187 3.643 4.020 0.361 - 6CAP O11 188 3.746 3.957 0.347 - 6CAP H80 189 3.529 3.862 0.598 - 6CAP H81 190 3.634 3.879 0.746 - 6CAP H82 191 3.709 3.821 0.597 - 6CAP H83 192 3.830 4.072 0.728 - 6CAP H84 193 3.811 4.174 0.582 - 6CAP H85 194 3.864 4.008 0.562 - 6CAP H86 195 3.611 4.240 0.682 - 6CAP H87 196 3.472 4.139 0.685 - 6CAP H88 197 3.595 4.108 0.801 - 4.35003 4.35003 4.35003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 50000.0 - 197 - 1TET C1 1 4.459 2.917 0.616 - 1TET O1 2 4.417 3.016 0.677 - 1TET C2 3 4.368 2.837 0.531 - 1TET C3 4 4.238 2.875 0.514 - 1TET C4 5 4.154 2.808 0.424 - 1TET C5 6 4.207 2.715 0.339 - 1TET C6 7 4.119 2.654 0.239 - 1TET C7 8 4.028 2.727 0.156 - 1TET C8 9 3.944 2.660 0.060 - 1TET C9 10 3.945 2.520 0.042 - 1TET O2 11 3.860 2.470 -0.053 - 1TET C10 12 3.886 2.334 -0.087 - 1TET C11 13 4.042 2.449 0.117 - 1TET C12 14 4.123 2.518 0.211 - 1TET C13 15 4.025 2.874 0.162 - 1TET C14 16 4.139 2.953 0.146 - 1TET C15 17 4.129 3.096 0.154 - 1TET C16 18 4.005 3.162 0.181 - 1TET C17 19 3.884 3.078 0.184 - 1TET C18 20 3.901 2.941 0.179 - 1TET C19 21 3.742 3.138 0.176 - 1TET N1 22 3.734 3.206 0.046 - 1TET C20 23 3.721 3.231 0.290 - 1TET C21 24 4.338 2.673 0.353 - 1TET C22 25 4.414 2.733 0.454 - 1TET H1 26 4.201 2.950 0.584 - 1TET H2 27 4.050 2.837 0.420 - 1TET H3 28 3.873 2.711 -0.006 - 1TET H4 29 3.832 2.322 -0.182 - 1TET H5 30 3.847 2.267 -0.010 - 1TET H6 31 3.992 2.312 -0.106 - 1TET H7 32 4.044 2.340 0.110 - 1TET H8 33 4.192 2.459 0.270 - 1TET H9 34 4.236 2.905 0.135 - 1TET H10 35 4.219 3.153 0.131 - 1TET H11 36 3.997 3.270 0.174 - 1TET H12 37 3.811 2.883 0.191 - 1TET H13 38 3.664 3.062 0.182 - 1TET H14 39 3.737 3.308 0.055 - 1TET H15 40 3.788 3.318 0.286 - 1TET H16 41 3.728 3.178 0.385 - 1TET H17 42 3.618 3.270 0.278 - 1TET H18 43 4.377 2.592 0.292 - 1TET H19 44 4.518 2.704 0.461 - 2TET C23 45 3.702 3.147 -0.074 - 2TET O3 46 3.669 3.030 -0.081 - 2TET C24 47 3.690 3.240 -0.198 - 2TET C25 48 3.739 3.375 -0.194 - 2TET C26 49 3.723 3.458 -0.307 - 2TET C27 50 3.656 3.415 -0.422 - 2TET C28 51 3.638 3.492 -0.546 - 2TET C29 52 3.740 3.568 -0.612 - 2TET C30 53 3.705 3.652 -0.724 - 2TET C31 54 3.570 3.659 -0.769 - 2TET O4 55 3.528 3.732 -0.876 - 2TET C32 56 3.627 3.801 -0.956 - 2TET C33 57 3.474 3.580 -0.702 - 2TET C34 58 3.502 3.500 -0.592 - 2TET C35 59 3.886 3.538 -0.590 - 2TET C36 60 3.929 3.406 -0.578 - 2TET C37 61 4.067 3.374 -0.571 - 2TET C38 62 4.159 3.474 -0.586 - 2TET C39 63 4.116 3.609 -0.603 - 2TET C40 64 3.978 3.641 -0.600 - 2TET C41 65 4.219 3.722 -0.612 - 2TET N2 66 4.218 3.790 -0.475 - 2TET C42 67 4.183 3.823 -0.725 - 2TET C43 68 3.600 3.289 -0.422 - 2TET C44 69 3.623 3.201 -0.313 - 2TET H20 70 3.779 3.413 -0.100 - 2TET H21 71 3.758 3.559 -0.300 - 2TET H22 72 3.785 3.694 -0.783 - 2TET H23 73 3.682 3.872 -0.893 - 2TET H24 74 3.573 3.857 -1.032 - 2TET H25 75 3.702 3.744 -1.011 - 2TET H26 76 3.373 3.576 -0.740 - 2TET H27 77 3.412 3.454 -0.550 - 2TET H28 78 3.862 3.320 -0.575 - 2TET H29 79 4.105 3.273 -0.561 - 2TET H30 80 4.266 3.457 -0.578 - 2TET H31 81 3.952 3.746 -0.597 - 2TET H32 82 4.321 3.686 -0.628 - 2TET H33 83 4.148 3.754 -0.411 - 2TET H34 84 4.098 3.883 -0.693 - 2TET H35 85 4.167 3.774 -0.821 - 2TET H36 86 4.263 3.893 -0.751 - 2TET H37 87 3.543 3.251 -0.505 - 2TET H38 88 3.585 3.100 -0.320 - 3TET C45 89 4.316 3.867 -0.422 - 3TET O5 90 4.415 3.887 -0.490 - 3TET C46 91 4.299 3.916 -0.282 - 3TET C47 92 4.183 3.920 -0.205 - 3TET C48 93 4.172 3.977 -0.078 - 3TET C49 94 4.283 4.043 -0.029 - 3TET C50 95 4.279 4.103 0.106 - 3TET C51 96 4.226 4.033 0.218 - 3TET C52 97 4.221 4.097 0.342 - 3TET C53 98 4.250 4.234 0.354 - 3TET O6 99 4.242 4.305 0.469 - 3TET C54 100 4.237 4.233 0.601 - 3TET C55 101 4.290 4.301 0.238 - 3TET C56 102 4.313 4.238 0.115 - 3TET C57 103 4.194 3.891 0.215 - 3TET C58 104 4.287 3.805 0.156 - 3TET C59 105 4.269 3.670 0.148 - 3TET C60 106 4.149 3.619 0.206 - 3TET C61 107 4.050 3.699 0.253 - 3TET C62 108 4.074 3.837 0.260 - 3TET C63 109 3.919 3.633 0.304 - 3TET N3 110 3.817 3.703 0.227 - 3TET C64 111 3.892 3.652 0.453 - 3TET C65 112 4.403 4.049 -0.105 - 3TET C66 113 4.413 3.982 -0.224 - 3TET H39 114 4.090 3.873 -0.237 - 3TET H40 115 4.076 3.985 -0.030 - 3TET H41 116 4.189 4.042 0.428 - 3TET H42 117 4.245 4.310 0.677 - 3TET H43 118 4.310 4.153 0.614 - 3TET H44 119 4.138 4.188 0.613 - 3TET H45 120 4.307 4.407 0.249 - 3TET H46 121 4.338 4.289 0.022 - 3TET H47 122 4.379 3.846 0.115 - 3TET H48 123 4.333 3.596 0.103 - 3TET H49 124 4.131 3.511 0.200 - 3TET H50 125 3.995 3.902 0.298 - 3TET H51 126 3.927 3.526 0.280 - 3TET H52 127 3.826 3.803 0.209 - 3TET H53 128 3.828 3.573 0.493 - 3TET H54 129 3.852 3.753 0.470 - 3TET H55 130 3.988 3.652 0.505 - 3TET H56 131 4.496 4.094 -0.070 - 3TET H57 132 4.502 3.982 -0.284 - 4TET C67 133 3.744 3.646 0.129 - 4TET O7 134 3.737 3.525 0.134 - 4TET C68 135 3.686 3.728 0.018 - 4TET C69 136 3.572 3.682 -0.046 - 4TET C70 137 3.516 3.752 -0.156 - 4TET C71 138 3.565 3.879 -0.187 - 4TET C72 139 3.514 3.954 -0.300 - 4TET C73 140 3.480 4.090 -0.300 - 4TET C74 141 3.444 4.153 -0.422 - 4TET C75 142 3.434 4.082 -0.542 - 4TET O8 143 3.407 4.170 -0.656 - 4TET C76 144 3.418 4.123 -0.793 - 4TET C77 145 3.463 3.946 -0.542 - 4TET C78 146 3.509 3.882 -0.426 - 4TET C79 147 3.483 4.166 -0.170 - 4TET C80 148 3.530 4.295 -0.176 - 4TET C81 149 3.526 4.369 -0.053 - 4TET C82 150 3.488 4.318 0.065 - 4TET C83 151 3.440 4.185 0.067 - 4TET C84 152 3.430 4.111 -0.053 - 4TET C85 153 3.418 4.117 0.204 - 4TET N4 154 3.529 4.024 0.215 - 4TET C86 155 3.283 4.044 0.216 - 4TET C87 156 3.682 3.927 -0.122 - 4TET C88 157 3.744 3.850 -0.021 - 4TET H58 158 3.525 3.586 -0.024 - 4TET H59 159 3.439 3.706 -0.216 - 4TET H60 160 3.423 4.259 -0.430 - 4TET H61 161 3.460 4.207 -0.846 - 4TET H62 162 3.320 4.090 -0.829 - 4TET H63 163 3.493 4.044 -0.788 - 4TET H64 164 3.481 3.887 -0.633 - 4TET H65 165 3.525 3.775 -0.432 - 4TET H66 166 3.573 4.334 -0.268 - 4TET H67 167 3.572 4.468 -0.050 - 4TET H68 168 3.496 4.375 0.157 - 4TET H69 169 3.392 4.010 -0.052 - 4TET H70 170 3.422 4.186 0.288 - 4TET H71 171 3.550 3.958 0.140 - 4TET H72 172 3.277 3.996 0.315 - 4TET H73 173 3.273 3.974 0.133 - 4TET H74 174 3.207 4.123 0.209 - 4TET H75 175 3.732 4.019 -0.150 - 4TET H76 176 3.832 3.886 0.030 - 5CAP C89 177 4.682 2.958 0.705 - 5CAP O9 178 4.589 2.875 0.626 - 5CAP H77 179 4.773 2.902 0.727 - 5CAP H78 180 4.638 2.979 0.804 - 5CAP H79 181 4.701 3.053 0.654 - 6CAP C90 182 3.839 4.105 0.522 - 6CAP C91 183 3.770 4.207 0.429 - 6CAP C92 184 3.861 4.244 0.320 - 6CAP C93 185 3.727 4.323 0.516 - 6CAP O10 186 3.640 4.156 0.381 - 6CAP C94 187 3.642 4.051 0.289 - 6CAP O11 188 3.722 3.964 0.283 - 6CAP H80 189 3.876 4.023 0.459 - 6CAP H81 190 3.780 4.067 0.606 - 6CAP H82 191 3.917 4.164 0.569 - 6CAP H83 192 3.794 4.293 0.249 - 6CAP H84 193 3.905 4.154 0.277 - 6CAP H85 194 3.943 4.306 0.358 - 6CAP H86 195 3.700 4.294 0.617 - 6CAP H87 196 3.814 4.390 0.528 - 6CAP H88 197 3.654 4.390 0.468 - 4.34772 4.34772 4.34772 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 52000.0 - 197 - 1TET C1 1 3.960 2.937 0.758 - 1TET O1 2 4.008 3.047 0.780 - 1TET C2 3 3.989 2.870 0.631 - 1TET C3 4 3.914 2.759 0.584 - 1TET C4 5 3.952 2.691 0.465 - 1TET C5 6 4.052 2.743 0.384 - 1TET C6 7 4.085 2.671 0.254 - 1TET C7 8 4.113 2.740 0.133 - 1TET C8 9 4.148 2.670 0.013 - 1TET C9 10 4.171 2.532 0.016 - 1TET O2 11 4.206 2.457 -0.090 - 1TET C10 12 4.181 2.500 -0.226 - 1TET C11 13 4.152 2.466 0.141 - 1TET C12 14 4.108 2.537 0.254 - 1TET C13 15 4.107 2.887 0.119 - 1TET C14 16 4.225 2.950 0.085 - 1TET C15 17 4.232 3.088 0.059 - 1TET C16 18 4.108 3.156 0.074 - 1TET C17 19 3.987 3.094 0.103 - 1TET C18 20 3.986 2.955 0.122 - 1TET C19 21 3.856 3.173 0.112 - 1TET N1 22 3.827 3.247 -0.006 - 1TET C20 23 3.863 3.272 0.231 - 1TET C21 24 4.114 2.860 0.426 - 1TET C22 25 4.087 2.921 0.548 - 1TET H1 26 3.839 2.712 0.648 - 1TET H2 27 3.899 2.597 0.448 - 1TET H3 28 4.159 2.732 -0.075 - 1TET H4 29 4.232 2.593 -0.252 - 1TET H5 30 4.074 2.518 -0.240 - 1TET H6 31 4.210 2.424 -0.299 - 1TET H7 32 4.173 2.360 0.147 - 1TET H8 33 4.094 2.481 0.345 - 1TET H9 34 4.312 2.885 0.092 - 1TET H10 35 4.326 3.133 0.030 - 1TET H11 36 4.114 3.264 0.061 - 1TET H12 37 3.893 2.899 0.132 - 1TET H13 38 3.771 3.105 0.127 - 1TET H14 39 3.870 3.337 -0.026 - 1TET H15 40 3.881 3.220 0.327 - 1TET H16 41 3.769 3.326 0.238 - 1TET H17 42 3.950 3.336 0.211 - 1TET H18 43 4.195 2.910 0.373 - 1TET H19 44 4.140 3.011 0.578 - 2TET C23 45 3.743 3.201 -0.103 - 2TET O3 46 3.707 3.080 -0.102 - 2TET C24 47 3.705 3.275 -0.224 - 2TET C25 48 3.766 3.398 -0.258 - 2TET C26 49 3.745 3.452 -0.378 - 2TET C27 50 3.660 3.398 -0.471 - 2TET C28 51 3.631 3.471 -0.596 - 2TET C29 52 3.729 3.538 -0.676 - 2TET C30 53 3.692 3.606 -0.794 - 2TET C31 54 3.554 3.614 -0.827 - 2TET O4 55 3.507 3.682 -0.934 - 2TET C32 56 3.511 3.826 -0.923 - 2TET C33 57 3.460 3.545 -0.755 - 2TET C34 58 3.496 3.480 -0.635 - 2TET C35 59 3.879 3.534 -0.655 - 2TET C36 60 3.937 3.416 -0.612 - 2TET C37 61 4.073 3.411 -0.578 - 2TET C38 62 4.149 3.527 -0.587 - 2TET C39 63 4.098 3.644 -0.626 - 2TET C40 64 3.956 3.649 -0.666 - 2TET C41 65 4.192 3.763 -0.648 - 2TET N2 66 4.215 3.814 -0.516 - 2TET C42 67 4.132 3.873 -0.728 - 2TET C43 68 3.596 3.277 -0.442 - 2TET C44 69 3.621 3.216 -0.320 - 2TET H20 70 3.835 3.447 -0.190 - 2TET H21 71 3.791 3.548 -0.399 - 2TET H22 72 3.763 3.655 -0.859 - 2TET H23 73 3.514 3.871 -0.823 - 2TET H24 74 3.422 3.866 -0.972 - 2TET H25 75 3.599 3.862 -0.978 - 2TET H26 76 3.355 3.548 -0.785 - 2TET H27 77 3.418 3.437 -0.573 - 2TET H28 78 3.876 3.327 -0.612 - 2TET H29 79 4.118 3.320 -0.540 - 2TET H30 80 4.252 3.514 -0.556 - 2TET H31 81 3.909 3.737 -0.706 - 2TET H32 82 4.286 3.730 -0.694 - 2TET H33 83 4.136 3.812 -0.453 - 2TET H34 84 4.058 3.927 -0.668 - 2TET H35 85 4.080 3.834 -0.817 - 2TET H36 86 4.204 3.945 -0.767 - 2TET H37 87 3.525 3.227 -0.509 - 2TET H38 88 3.562 3.126 -0.301 - 3TET C45 89 4.326 3.883 -0.468 - 3TET O5 90 4.413 3.904 -0.547 - 3TET C46 91 4.342 3.939 -0.331 - 3TET C47 92 4.229 3.952 -0.238 - 3TET C48 93 4.244 4.004 -0.108 - 3TET C49 94 4.371 4.040 -0.067 - 3TET C50 95 4.388 4.105 0.069 - 3TET C51 96 4.337 4.042 0.182 - 3TET C52 97 4.346 4.108 0.305 - 3TET C53 98 4.399 4.238 0.313 - 3TET O6 99 4.399 4.292 0.444 - 3TET C54 100 4.485 4.403 0.472 - 3TET C55 101 4.444 4.296 0.198 - 3TET C56 102 4.441 4.233 0.074 - 3TET C57 103 4.296 3.895 0.179 - 3TET C58 104 4.384 3.795 0.128 - 3TET C59 105 4.354 3.661 0.130 - 3TET C60 106 4.238 3.616 0.188 - 3TET C61 107 4.152 3.714 0.247 - 3TET C62 108 4.184 3.853 0.242 - 3TET C63 109 4.023 3.663 0.307 - 3TET N3 110 3.920 3.706 0.211 - 3TET C64 111 3.982 3.716 0.441 - 3TET C65 112 4.476 4.034 -0.156 - 3TET C66 113 4.463 3.977 -0.283 - 3TET H39 114 4.127 3.923 -0.261 - 3TET H40 115 4.159 4.024 -0.043 - 3TET H41 116 4.303 4.054 0.389 - 3TET H42 117 4.467 4.426 0.577 - 3TET H43 118 4.458 4.494 0.417 - 3TET H44 119 4.591 4.388 0.452 - 3TET H45 120 4.492 4.393 0.206 - 3TET H46 121 4.482 4.275 -0.017 - 3TET H47 122 4.476 3.831 0.082 - 3TET H48 123 4.428 3.591 0.094 - 3TET H49 124 4.209 3.511 0.184 - 3TET H50 125 4.111 3.918 0.288 - 3TET H51 126 4.027 3.554 0.308 - 3TET H52 127 3.885 3.799 0.233 - 3TET H53 128 3.970 3.825 0.434 - 3TET H54 129 4.063 3.701 0.513 - 3TET H55 130 3.897 3.667 0.487 - 3TET H56 131 4.572 4.072 -0.122 - 3TET H57 132 4.555 3.972 -0.342 - 4TET C67 133 3.876 3.646 0.094 - 4TET O7 134 3.913 3.537 0.060 - 4TET C68 135 3.767 3.699 0.015 - 4TET C69 136 3.658 3.623 -0.041 - 4TET C70 137 3.571 3.685 -0.135 - 4TET C71 138 3.586 3.821 -0.168 - 4TET C72 139 3.494 3.877 -0.270 - 4TET C73 140 3.437 4.008 -0.267 - 4TET C74 141 3.359 4.064 -0.369 - 4TET C75 142 3.325 3.988 -0.480 - 4TET O8 143 3.240 4.046 -0.571 - 4TET C76 144 3.182 3.966 -0.672 - 4TET C77 145 3.374 3.854 -0.489 - 4TET C78 146 3.457 3.803 -0.387 - 4TET C79 147 3.464 4.105 -0.151 - 4TET C80 148 3.497 4.235 -0.178 - 4TET C81 149 3.531 4.325 -0.075 - 4TET C82 150 3.525 4.281 0.061 - 4TET C83 151 3.486 4.150 0.088 - 4TET C84 152 3.459 4.063 -0.020 - 4TET C85 153 3.460 4.105 0.231 - 4TET N4 154 3.559 4.005 0.261 - 4TET C86 155 3.325 4.049 0.259 - 4TET C87 156 3.687 3.902 -0.109 - 4TET C88 157 3.778 3.837 -0.023 - 4TET H58 158 3.643 3.519 -0.021 - 4TET H59 159 3.488 3.623 -0.167 - 4TET H60 160 3.314 4.162 -0.368 - 4TET H61 161 3.112 3.895 -0.628 - 4TET H62 162 3.256 3.910 -0.728 - 4TET H63 163 3.124 4.034 -0.736 - 4TET H64 164 3.365 3.791 -0.576 - 4TET H65 165 3.498 3.702 -0.401 - 4TET H66 166 3.506 4.275 -0.279 - 4TET H67 167 3.559 4.429 -0.093 - 4TET H68 168 3.543 4.352 0.142 - 4TET H69 169 3.425 3.962 0.001 - 4TET H70 170 3.477 4.190 0.297 - 4TET H71 171 3.551 3.917 0.212 - 4TET H72 172 3.254 4.124 0.221 - 4TET H73 173 3.312 4.018 0.363 - 4TET H74 174 3.307 3.956 0.204 - 4TET H75 175 3.699 4.003 -0.146 - 4TET H76 176 3.862 3.895 0.014 - 5CAP C89 177 3.840 2.940 0.970 - 5CAP O9 178 3.878 2.868 0.847 - 5CAP H77 179 3.805 3.041 0.945 - 5CAP H78 180 3.926 2.949 1.038 - 5CAP H79 181 3.758 2.887 1.018 - 6CAP C90 182 3.761 4.286 0.567 - 6CAP C91 183 3.790 4.151 0.501 - 6CAP C92 184 3.756 4.034 0.603 - 6CAP C93 185 3.933 4.150 0.454 - 6CAP O10 186 3.699 4.140 0.383 - 6CAP C94 187 3.684 4.025 0.322 - 6CAP O11 188 3.766 3.933 0.317 - 6CAP H80 189 3.657 4.313 0.543 - 6CAP H81 190 3.827 4.365 0.533 - 6CAP H82 191 3.766 4.277 0.676 - 6CAP H83 192 3.789 4.062 0.703 - 6CAP H84 193 3.812 3.945 0.572 - 6CAP H85 194 3.649 4.014 0.601 - 6CAP H86 195 3.958 4.222 0.376 - 6CAP H87 196 3.990 4.164 0.547 - 6CAP H88 197 3.955 4.053 0.406 - 4.35849 4.35849 4.35849 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76000.0 - 197 - 1TET C1 1 3.788 2.842 0.752 - 1TET O1 2 3.695 2.771 0.796 - 1TET C2 3 3.846 2.807 0.617 - 1TET C3 4 3.976 2.837 0.577 - 1TET C4 5 4.032 2.792 0.456 - 1TET C5 6 3.954 2.715 0.372 - 1TET C6 7 4.008 2.670 0.237 - 1TET C7 8 4.071 2.748 0.144 - 1TET C8 9 4.126 2.680 0.031 - 1TET C9 10 4.135 2.541 0.018 - 1TET O2 11 4.204 2.484 -0.088 - 1TET C10 12 4.151 2.368 -0.144 - 1TET C11 13 4.063 2.470 0.113 - 1TET C12 14 3.998 2.533 0.219 - 1TET C13 15 4.077 2.892 0.146 - 1TET C14 16 4.204 2.956 0.142 - 1TET C15 17 4.206 3.095 0.116 - 1TET C16 18 4.084 3.168 0.104 - 1TET C17 19 3.959 3.099 0.115 - 1TET C18 20 3.959 2.960 0.133 - 1TET C19 21 3.825 3.178 0.122 - 1TET N1 22 3.812 3.264 0.002 - 1TET C20 23 3.816 3.262 0.246 - 1TET C21 24 3.825 2.684 0.413 - 1TET C22 25 3.772 2.724 0.531 - 1TET H1 26 4.031 2.899 0.647 - 1TET H2 27 4.130 2.826 0.422 - 1TET H3 28 4.163 2.742 -0.049 - 1TET H4 29 4.197 2.336 -0.238 - 1TET H5 30 4.045 2.391 -0.159 - 1TET H6 31 4.150 2.287 -0.070 - 1TET H7 32 4.055 2.362 0.105 - 1TET H8 33 3.957 2.473 0.300 - 1TET H9 34 4.295 2.897 0.146 - 1TET H10 35 4.301 3.145 0.109 - 1TET H11 36 4.084 3.276 0.085 - 1TET H12 37 3.862 2.913 0.134 - 1TET H13 38 3.744 3.104 0.127 - 1TET H14 39 3.872 3.346 -0.001 - 1TET H15 40 3.903 3.325 0.261 - 1TET H16 41 3.805 3.188 0.326 - 1TET H17 42 3.733 3.334 0.247 - 1TET H18 43 3.765 2.611 0.358 - 1TET H19 44 3.674 2.691 0.567 - 2TET C23 45 3.737 3.226 -0.109 - 2TET O3 46 3.687 3.112 -0.106 - 2TET C24 47 3.725 3.313 -0.228 - 2TET C25 48 3.803 3.429 -0.239 - 2TET C26 49 3.788 3.516 -0.356 - 2TET C27 50 3.707 3.475 -0.459 - 2TET C28 51 3.692 3.564 -0.575 - 2TET C29 52 3.799 3.608 -0.659 - 2TET C30 53 3.765 3.675 -0.779 - 2TET C31 54 3.631 3.698 -0.817 - 2TET O4 55 3.607 3.774 -0.932 - 2TET C32 56 3.480 3.840 -0.943 - 2TET C33 57 3.526 3.648 -0.735 - 2TET C34 58 3.559 3.589 -0.611 - 2TET C35 59 3.941 3.593 -0.633 - 2TET C36 60 3.994 3.463 -0.620 - 2TET C37 61 4.133 3.435 -0.616 - 2TET C38 62 4.218 3.539 -0.626 - 2TET C39 63 4.174 3.671 -0.649 - 2TET C40 64 4.037 3.700 -0.648 - 2TET C41 65 4.279 3.778 -0.661 - 2TET N2 66 4.255 3.876 -0.557 - 2TET C42 67 4.271 3.842 -0.798 - 2TET C43 68 3.635 3.349 -0.451 - 2TET C44 69 3.639 3.278 -0.336 - 2TET H20 70 3.869 3.454 -0.156 - 2TET H21 71 3.846 3.607 -0.368 - 2TET H22 72 3.840 3.716 -0.843 - 2TET H23 73 3.397 3.769 -0.939 - 2TET H24 74 3.464 3.887 -1.040 - 2TET H25 75 3.468 3.919 -0.869 - 2TET H26 76 3.425 3.659 -0.772 - 2TET H27 77 3.477 3.553 -0.549 - 2TET H28 78 3.927 3.377 -0.612 - 2TET H29 79 4.176 3.337 -0.602 - 2TET H30 80 4.323 3.513 -0.621 - 2TET H31 81 4.010 3.805 -0.659 - 2TET H32 82 4.381 3.737 -0.653 - 2TET H33 83 4.172 3.867 -0.498 - 2TET H34 84 4.345 3.922 -0.802 - 2TET H35 85 4.170 3.884 -0.810 - 2TET H36 86 4.299 3.772 -0.877 - 2TET H37 87 3.583 3.302 -0.532 - 2TET H38 88 3.583 3.186 -0.322 - 3TET C45 89 4.360 3.941 -0.494 - 3TET O5 90 4.470 3.938 -0.545 - 3TET C46 91 4.339 4.006 -0.365 - 3TET C47 92 4.217 3.995 -0.297 - 3TET C48 93 4.205 4.049 -0.168 - 3TET C49 94 4.308 4.125 -0.110 - 3TET C50 95 4.300 4.184 0.027 - 3TET C51 96 4.302 4.108 0.145 - 3TET C52 97 4.305 4.179 0.265 - 3TET C53 98 4.301 4.322 0.276 - 3TET O6 99 4.295 4.376 0.405 - 3TET C54 100 4.349 4.504 0.420 - 3TET C55 101 4.294 4.394 0.155 - 3TET C56 102 4.294 4.325 0.028 - 3TET C57 103 4.325 3.964 0.146 - 3TET C58 104 4.443 3.909 0.103 - 3TET C59 105 4.461 3.768 0.098 - 3TET C60 106 4.362 3.685 0.143 - 3TET C61 107 4.240 3.736 0.189 - 3TET C62 108 4.228 3.874 0.188 - 3TET C63 109 4.126 3.646 0.247 - 3TET N3 110 3.996 3.696 0.197 - 3TET C64 111 4.129 3.656 0.398 - 3TET C65 112 4.428 4.139 -0.183 - 3TET C66 113 4.444 4.080 -0.308 - 3TET H39 114 4.129 3.943 -0.334 - 3TET H40 115 4.106 4.044 -0.122 - 3TET H41 116 4.310 4.122 0.358 - 3TET H42 117 4.282 4.582 0.382 - 3TET H43 118 4.451 4.509 0.381 - 3TET H44 119 4.359 4.520 0.528 - 3TET H45 120 4.281 4.502 0.155 - 3TET H46 121 4.288 4.374 -0.067 - 3TET H47 122 4.522 3.980 0.078 - 3TET H48 123 4.549 3.733 0.046 - 3TET H49 124 4.375 3.577 0.152 - 3TET H50 125 4.128 3.915 0.205 - 3TET H51 126 4.138 3.541 0.216 - 3TET H52 127 3.950 3.770 0.249 - 3TET H53 128 4.055 3.587 0.440 - 3TET H54 129 4.113 3.760 0.430 - 3TET H55 130 4.229 3.618 0.424 - 3TET H56 131 4.514 4.192 -0.146 - 3TET H57 132 4.539 4.100 -0.359 - 4TET C67 133 3.915 3.631 0.108 - 4TET O7 134 3.948 3.523 0.066 - 4TET C68 135 3.797 3.681 0.038 - 4TET C69 136 3.691 3.593 0.013 - 4TET C70 137 3.578 3.636 -0.057 - 4TET C71 138 3.568 3.770 -0.097 - 4TET C72 139 3.454 3.817 -0.180 - 4TET C73 140 3.401 3.948 -0.173 - 4TET C74 141 3.304 3.982 -0.271 - 4TET C75 142 3.263 3.897 -0.369 - 4TET O8 143 3.185 3.949 -0.471 - 4TET C76 144 3.120 3.862 -0.561 - 4TET C77 145 3.315 3.771 -0.377 - 4TET C78 146 3.405 3.730 -0.280 - 4TET C79 147 3.418 4.037 -0.054 - 4TET C80 148 3.427 4.176 -0.079 - 4TET C81 149 3.449 4.263 0.029 - 4TET C82 150 3.458 4.210 0.157 - 4TET C83 151 3.464 4.069 0.175 - 4TET C84 152 3.431 3.987 0.070 - 4TET C85 153 3.500 4.001 0.302 - 4TET N4 154 3.618 3.917 0.302 - 4TET C86 155 3.383 3.918 0.355 - 4TET C87 156 3.673 3.857 -0.061 - 4TET C88 157 3.787 3.808 -0.000 - 4TET H58 158 3.688 3.487 0.034 - 4TET H59 159 3.502 3.562 -0.078 - 4TET H60 160 3.256 4.080 -0.268 - 4TET H61 161 3.186 3.830 -0.641 - 4TET H62 162 3.044 3.927 -0.606 - 4TET H63 163 3.075 3.773 -0.517 - 4TET H64 164 3.287 3.701 -0.456 - 4TET H65 165 3.452 3.632 -0.279 - 4TET H66 166 3.423 4.219 -0.179 - 4TET H67 167 3.474 4.369 0.017 - 4TET H68 168 3.476 4.281 0.238 - 4TET H69 169 3.434 3.880 0.083 - 4TET H70 170 3.511 4.079 0.379 - 4TET H71 171 3.612 3.825 0.257 - 4TET H72 172 3.344 3.849 0.280 - 4TET H73 173 3.304 3.993 0.360 - 4TET H74 174 3.393 3.871 0.452 - 4TET H75 175 3.679 3.958 -0.099 - 4TET H76 176 3.867 3.878 0.022 - 5CAP C89 177 3.784 2.991 0.944 - 5CAP O9 178 3.851 2.937 0.828 - 5CAP H77 179 3.847 3.057 1.004 - 5CAP H78 180 3.742 2.915 1.009 - 5CAP H79 181 3.692 3.038 0.908 - 6CAP C90 182 3.926 4.177 0.245 - 6CAP C91 183 3.893 4.143 0.397 - 6CAP C92 184 3.868 4.273 0.481 - 6CAP C93 185 4.003 4.061 0.459 - 6CAP O10 186 3.764 4.076 0.399 - 6CAP C94 187 3.742 3.957 0.341 - 6CAP O11 188 3.819 3.865 0.321 - 6CAP H80 189 4.022 4.228 0.251 - 6CAP H81 190 3.851 4.249 0.208 - 6CAP H82 191 3.944 4.086 0.185 - 6CAP H83 192 3.774 4.317 0.449 - 6CAP H84 193 3.943 4.348 0.455 - 6CAP H85 194 3.859 4.248 0.588 - 6CAP H86 195 4.084 4.124 0.496 - 6CAP H87 196 3.969 4.013 0.551 - 6CAP H88 197 4.035 3.986 0.386 - 4.35878 4.35878 4.35878 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80000.0 - 197 - 1TET C1 1 4.460 2.654 -0.099 - 1TET O1 2 4.554 2.578 -0.079 - 1TET C2 3 4.355 2.661 0.010 - 1TET C3 4 4.385 2.608 0.142 - 1TET C4 5 4.285 2.612 0.238 - 1TET C5 6 4.162 2.661 0.212 - 1TET C6 7 4.066 2.657 0.321 - 1TET C7 8 3.988 2.766 0.363 - 1TET C8 9 3.896 2.753 0.471 - 1TET C9 10 3.882 2.631 0.527 - 1TET O2 11 3.795 2.617 0.632 - 1TET C10 12 3.746 2.484 0.661 - 1TET C11 13 3.959 2.516 0.484 - 1TET C12 14 4.048 2.536 0.382 - 1TET C13 15 4.003 2.908 0.313 - 1TET C14 16 4.132 2.960 0.284 - 1TET C15 17 4.138 3.083 0.216 - 1TET C16 18 4.022 3.152 0.169 - 1TET C17 19 3.899 3.098 0.206 - 1TET C18 20 3.886 2.978 0.273 - 1TET C19 21 3.774 3.178 0.181 - 1TET N1 22 3.768 3.250 0.049 - 1TET C20 23 3.759 3.269 0.304 - 1TET C21 24 4.129 2.721 0.090 - 1TET C22 25 4.227 2.714 -0.015 - 1TET H1 26 4.487 2.572 0.158 - 1TET H2 27 4.305 2.559 0.331 - 1TET H3 28 3.848 2.842 0.510 - 1TET H4 29 3.709 2.436 0.571 - 1TET H5 30 3.664 2.494 0.733 - 1TET H6 31 3.819 2.423 0.715 - 1TET H7 32 3.953 2.417 0.530 - 1TET H8 33 4.092 2.444 0.344 - 1TET H9 34 4.220 2.903 0.308 - 1TET H10 35 4.234 3.127 0.190 - 1TET H11 36 4.029 3.254 0.131 - 1TET H12 37 3.786 2.939 0.290 - 1TET H13 38 3.684 3.115 0.187 - 1TET H14 39 3.761 3.351 0.061 - 1TET H15 40 3.851 3.327 0.315 - 1TET H16 41 3.755 3.208 0.394 - 1TET H17 42 3.669 3.329 0.287 - 1TET H18 43 4.034 2.765 0.063 - 1TET H19 44 4.196 2.748 -0.113 - 2TET C23 45 3.708 3.194 -0.063 - 2TET O3 46 3.686 3.073 -0.061 - 2TET C24 47 3.689 3.274 -0.180 - 2TET C25 48 3.741 3.402 -0.197 - 2TET C26 49 3.722 3.469 -0.317 - 2TET C27 50 3.645 3.420 -0.423 - 2TET C28 51 3.615 3.491 -0.550 - 2TET C29 52 3.713 3.548 -0.627 - 2TET C30 53 3.675 3.614 -0.746 - 2TET C31 54 3.542 3.623 -0.794 - 2TET O4 55 3.495 3.693 -0.902 - 2TET C32 56 3.571 3.808 -0.947 - 2TET C33 57 3.444 3.561 -0.719 - 2TET C34 58 3.477 3.503 -0.596 - 2TET C35 59 3.859 3.541 -0.612 - 2TET C36 60 3.912 3.410 -0.609 - 2TET C37 61 4.053 3.397 -0.602 - 2TET C38 62 4.138 3.514 -0.612 - 2TET C39 63 4.079 3.645 -0.617 - 2TET C40 64 3.937 3.656 -0.620 - 2TET C41 65 4.160 3.767 -0.630 - 2TET N2 66 4.178 3.825 -0.500 - 2TET C42 67 4.091 3.877 -0.715 - 2TET C43 68 3.590 3.293 -0.407 - 2TET C44 69 3.615 3.214 -0.291 - 2TET H20 70 3.790 3.452 -0.115 - 2TET H21 71 3.769 3.566 -0.317 - 2TET H22 72 3.753 3.657 -0.809 - 2TET H23 73 3.675 3.777 -0.958 - 2TET H24 74 3.559 3.893 -0.879 - 2TET H25 75 3.533 3.839 -1.045 - 2TET H26 76 3.342 3.559 -0.757 - 2TET H27 77 3.396 3.457 -0.540 - 2TET H28 78 3.852 3.321 -0.618 - 2TET H29 79 4.091 3.297 -0.592 - 2TET H30 80 4.246 3.497 -0.605 - 2TET H31 81 3.882 3.749 -0.623 - 2TET H32 82 4.252 3.742 -0.683 - 2TET H33 83 4.098 3.823 -0.439 - 2TET H34 84 3.990 3.912 -0.690 - 2TET H35 85 4.082 3.826 -0.811 - 2TET H36 86 4.162 3.959 -0.729 - 2TET H37 87 3.528 3.248 -0.484 - 2TET H38 88 3.574 3.113 -0.291 - 3TET C45 89 4.298 3.879 -0.445 - 3TET O5 90 4.396 3.865 -0.510 - 3TET C46 91 4.303 3.949 -0.314 - 3TET C47 92 4.205 3.922 -0.218 - 3TET C48 93 4.205 3.982 -0.094 - 3TET C49 94 4.303 4.073 -0.063 - 3TET C50 95 4.299 4.142 0.069 - 3TET C51 96 4.277 4.073 0.190 - 3TET C52 97 4.266 4.147 0.306 - 3TET C53 98 4.292 4.286 0.312 - 3TET O6 99 4.292 4.343 0.436 - 3TET C54 100 4.297 4.487 0.436 - 3TET C55 101 4.336 4.347 0.192 - 3TET C56 102 4.328 4.280 0.072 - 3TET C57 103 4.272 3.924 0.198 - 3TET C58 104 4.369 3.850 0.133 - 3TET C59 105 4.358 3.711 0.131 - 3TET C60 106 4.247 3.645 0.195 - 3TET C61 107 4.152 3.718 0.266 - 3TET C62 108 4.163 3.857 0.260 - 3TET C63 109 4.021 3.648 0.316 - 3TET N3 110 3.907 3.707 0.238 - 3TET C64 111 4.006 3.679 0.466 - 3TET C65 112 4.404 4.102 -0.159 - 3TET C66 113 4.402 4.037 -0.283 - 3TET H39 114 4.118 3.865 -0.248 - 3TET H40 115 4.121 3.957 -0.030 - 3TET H41 116 4.237 4.100 0.399 - 3TET H42 117 4.393 4.518 0.395 - 3TET H43 118 4.281 4.533 0.533 - 3TET H44 119 4.219 4.533 0.374 - 3TET H45 120 4.352 4.454 0.187 - 3TET H46 121 4.345 4.335 -0.021 - 3TET H47 122 4.457 3.897 0.088 - 3TET H48 123 4.432 3.649 0.081 - 3TET H49 124 4.242 3.537 0.192 - 3TET H50 125 4.077 3.911 0.300 - 3TET H51 126 4.031 3.542 0.290 - 3TET H52 127 3.894 3.809 0.239 - 3TET H53 128 3.933 3.619 0.519 - 3TET H54 129 3.970 3.780 0.489 - 3TET H55 130 4.105 3.663 0.513 - 3TET H56 131 4.484 4.169 -0.128 - 3TET H57 132 4.466 4.055 -0.368 - 4TET C67 133 3.810 3.646 0.167 - 4TET O7 134 3.803 3.526 0.169 - 4TET C68 135 3.727 3.722 0.080 - 4TET C69 136 3.603 3.663 0.037 - 4TET C70 137 3.524 3.732 -0.051 - 4TET C71 138 3.564 3.856 -0.108 - 4TET C72 139 3.483 3.910 -0.223 - 4TET C73 140 3.448 4.046 -0.244 - 4TET C74 141 3.392 4.081 -0.370 - 4TET C75 142 3.362 3.988 -0.470 - 4TET O8 143 3.310 4.035 -0.590 - 4TET C76 144 3.340 3.959 -0.707 - 4TET C77 145 3.391 3.856 -0.442 - 4TET C78 146 3.444 3.820 -0.321 - 4TET C79 147 3.479 4.151 -0.147 - 4TET C80 148 3.526 4.273 -0.181 - 4TET C81 149 3.558 4.374 -0.087 - 4TET C82 150 3.558 4.344 0.048 - 4TET C83 151 3.517 4.220 0.085 - 4TET C84 152 3.475 4.124 -0.006 - 4TET C85 153 3.520 4.191 0.234 - 4TET N4 154 3.599 4.071 0.256 - 4TET C86 155 3.385 4.175 0.297 - 4TET C87 156 3.688 3.907 -0.072 - 4TET C88 157 3.765 3.843 0.026 - 4TET H58 158 3.566 3.568 0.075 - 4TET H59 159 3.432 3.692 -0.095 - 4TET H60 160 3.372 4.185 -0.396 - 4TET H61 161 3.444 3.975 -0.733 - 4TET H62 162 3.281 3.996 -0.792 - 4TET H63 163 3.311 3.855 -0.686 - 4TET H64 164 3.357 3.777 -0.508 - 4TET H65 165 3.466 3.714 -0.308 - 4TET H66 166 3.533 4.305 -0.286 - 4TET H67 167 3.597 4.466 -0.132 - 4TET H68 168 3.585 4.420 0.121 - 4TET H69 169 3.434 4.031 0.034 - 4TET H70 170 3.568 4.271 0.289 - 4TET H71 171 3.589 4.002 0.183 - 4TET H72 172 3.329 4.267 0.279 - 4TET H73 173 3.395 4.162 0.406 - 4TET H74 174 3.320 4.103 0.250 - 4TET H75 175 3.721 3.997 -0.123 - 4TET H76 176 3.858 3.891 0.053 - 5CAP C89 177 4.550 2.715 -0.309 - 5CAP O9 178 4.455 2.747 -0.199 - 5CAP H77 179 4.650 2.755 -0.297 - 5CAP H78 180 4.512 2.757 -0.403 - 5CAP H79 181 4.563 2.607 -0.326 - 6CAP C90 182 3.949 4.125 0.515 - 6CAP C91 183 3.798 4.142 0.553 - 6CAP C92 184 3.794 4.278 0.619 - 6CAP C93 185 3.738 4.038 0.650 - 6CAP O10 186 3.711 4.154 0.441 - 6CAP C94 187 3.698 4.058 0.348 - 6CAP O11 188 3.774 3.964 0.326 - 6CAP H80 189 4.017 4.169 0.588 - 6CAP H81 190 3.966 4.168 0.416 - 6CAP H82 191 3.970 4.018 0.504 - 6CAP H83 192 3.827 4.345 0.537 - 6CAP H84 193 3.859 4.296 0.704 - 6CAP H85 194 3.689 4.290 0.646 - 6CAP H86 195 3.629 4.040 0.646 - 6CAP H87 196 3.769 3.938 0.616 - 6CAP H88 197 3.777 4.054 0.751 - 4.34721 4.34721 4.34721 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84000.0 - 197 - 1TET C1 1 3.809 2.925 0.615 - 1TET O1 2 3.889 2.981 0.691 - 1TET C2 3 3.870 2.834 0.523 - 1TET C3 4 4.006 2.840 0.478 - 1TET C4 5 4.058 2.756 0.385 - 1TET C5 6 3.979 2.663 0.319 - 1TET C6 7 4.031 2.589 0.206 - 1TET C7 8 4.096 2.654 0.096 - 1TET C8 9 4.152 2.570 -0.001 - 1TET C9 10 4.157 2.431 0.013 - 1TET O2 11 4.222 2.359 -0.085 - 1TET C10 12 4.296 2.247 -0.045 - 1TET C11 13 4.091 2.373 0.124 - 1TET C12 14 4.031 2.449 0.216 - 1TET C13 15 4.104 2.801 0.078 - 1TET C14 16 4.222 2.861 0.034 - 1TET C15 17 4.243 3.001 0.029 - 1TET C16 18 4.130 3.079 0.062 - 1TET C17 19 4.009 3.022 0.099 - 1TET C18 20 3.997 2.889 0.099 - 1TET C19 21 3.892 3.113 0.149 - 1TET N1 22 3.859 3.208 0.037 - 1TET C20 23 3.934 3.202 0.255 - 1TET C21 24 3.839 2.663 0.350 - 1TET C22 25 3.788 2.743 0.451 - 1TET H1 26 4.073 2.916 0.517 - 1TET H2 27 4.163 2.761 0.359 - 1TET H3 28 4.184 2.615 -0.094 - 1TET H4 29 4.275 2.209 0.055 - 1TET H5 30 4.405 2.261 -0.056 - 1TET H6 31 4.269 2.173 -0.120 - 1TET H7 32 4.094 2.264 0.130 - 1TET H8 33 3.989 2.414 0.309 - 1TET H9 34 4.309 2.796 0.029 - 1TET H10 35 4.339 3.044 0.002 - 1TET H11 36 4.138 3.187 0.052 - 1TET H12 37 3.902 2.853 0.139 - 1TET H13 38 3.803 3.058 0.181 - 1TET H14 39 3.902 3.299 0.046 - 1TET H15 40 3.852 3.258 0.302 - 1TET H16 41 4.014 3.275 0.240 - 1TET H17 42 3.974 3.137 0.335 - 1TET H18 43 3.771 2.610 0.284 - 1TET H19 44 3.681 2.749 0.466 - 2TET C23 45 3.779 3.174 -0.064 - 2TET O3 46 3.714 3.072 -0.054 - 2TET C24 47 3.755 3.249 -0.188 - 2TET C25 48 3.806 3.383 -0.202 - 2TET C26 49 3.775 3.459 -0.319 - 2TET C27 50 3.705 3.396 -0.425 - 2TET C28 51 3.665 3.482 -0.540 - 2TET C29 52 3.747 3.570 -0.620 - 2TET C30 53 3.688 3.665 -0.710 - 2TET C31 54 3.550 3.677 -0.720 - 2TET O4 55 3.483 3.770 -0.801 - 2TET C32 56 3.557 3.839 -0.903 - 2TET C33 57 3.471 3.587 -0.651 - 2TET C34 58 3.527 3.499 -0.560 - 2TET C35 59 3.896 3.559 -0.613 - 2TET C36 60 3.956 3.437 -0.595 - 2TET C37 61 4.095 3.427 -0.603 - 2TET C38 62 4.178 3.538 -0.624 - 2TET C39 63 4.119 3.663 -0.636 - 2TET C40 64 3.977 3.673 -0.630 - 2TET C41 65 4.205 3.790 -0.649 - 2TET N2 66 4.209 3.864 -0.525 - 2TET C42 67 4.164 3.873 -0.767 - 2TET C43 68 3.665 3.268 -0.412 - 2TET C44 69 3.695 3.191 -0.303 - 2TET H20 70 3.858 3.422 -0.114 - 2TET H21 71 3.811 3.560 -0.334 - 2TET H22 72 3.750 3.728 -0.772 - 2TET H23 73 3.624 3.774 -0.961 - 2TET H24 74 3.622 3.919 -0.866 - 2TET H25 75 3.487 3.883 -0.974 - 2TET H26 76 3.365 3.605 -0.661 - 2TET H27 77 3.459 3.442 -0.497 - 2TET H28 78 3.908 3.341 -0.584 - 2TET H29 79 4.138 3.328 -0.588 - 2TET H30 80 4.285 3.530 -0.623 - 2TET H31 81 3.931 3.771 -0.639 - 2TET H32 82 4.308 3.754 -0.661 - 2TET H33 83 4.124 3.870 -0.468 - 2TET H34 84 4.248 3.942 -0.780 - 2TET H35 85 4.070 3.925 -0.755 - 2TET H36 86 4.146 3.810 -0.855 - 2TET H37 87 3.598 3.229 -0.488 - 2TET H38 88 3.660 3.090 -0.291 - 3TET C45 89 4.317 3.935 -0.480 - 3TET O5 90 4.417 3.943 -0.555 - 3TET C46 91 4.326 3.997 -0.346 - 3TET C47 92 4.225 3.970 -0.252 - 3TET C48 93 4.227 4.027 -0.123 - 3TET C49 94 4.336 4.113 -0.088 - 3TET C50 95 4.346 4.176 0.048 - 3TET C51 96 4.323 4.108 0.172 - 3TET C52 97 4.313 4.178 0.292 - 3TET C53 98 4.337 4.317 0.289 - 3TET O6 99 4.317 4.386 0.406 - 3TET C54 100 4.364 4.515 0.430 - 3TET C55 101 4.367 4.384 0.166 - 3TET C56 102 4.364 4.314 0.044 - 3TET C57 103 4.308 3.961 0.177 - 3TET C58 104 4.396 3.881 0.104 - 3TET C59 105 4.378 3.741 0.089 - 3TET C60 106 4.270 3.680 0.144 - 3TET C61 107 4.180 3.758 0.224 - 3TET C62 108 4.198 3.902 0.235 - 3TET C63 109 4.060 3.688 0.284 - 3TET N3 110 3.944 3.716 0.199 - 3TET C64 111 4.034 3.735 0.427 - 3TET C65 112 4.444 4.129 -0.179 - 3TET C66 113 4.437 4.076 -0.311 - 3TET H39 114 4.147 3.899 -0.271 - 3TET H40 115 4.151 4.010 -0.048 - 3TET H41 116 4.297 4.114 0.379 - 3TET H42 117 4.471 4.529 0.417 - 3TET H43 118 4.341 4.539 0.534 - 3TET H44 119 4.308 4.592 0.376 - 3TET H45 120 4.372 4.492 0.161 - 3TET H46 121 4.375 4.370 -0.048 - 3TET H47 122 4.482 3.928 0.057 - 3TET H48 123 4.454 3.683 0.036 - 3TET H49 124 4.247 3.574 0.139 - 3TET H50 125 4.121 3.961 0.283 - 3TET H51 126 4.075 3.580 0.291 - 3TET H52 127 3.924 3.816 0.193 - 3TET H53 128 3.948 3.683 0.470 - 3TET H54 129 4.010 3.841 0.432 - 3TET H55 130 4.128 3.715 0.482 - 3TET H56 131 4.530 4.182 -0.140 - 3TET H57 132 4.521 4.094 -0.376 - 4TET C67 133 3.873 3.629 0.126 - 4TET O7 134 3.889 3.507 0.140 - 4TET C68 135 3.765 3.682 0.033 - 4TET C69 136 3.647 3.606 0.010 - 4TET C70 137 3.548 3.657 -0.081 - 4TET C71 138 3.563 3.788 -0.127 - 4TET C72 139 3.455 3.843 -0.215 - 4TET C73 140 3.400 3.970 -0.205 - 4TET C74 141 3.310 4.014 -0.298 - 4TET C75 142 3.274 3.933 -0.403 - 4TET O8 143 3.175 3.974 -0.497 - 4TET C76 144 3.144 3.895 -0.611 - 4TET C77 145 3.323 3.806 -0.409 - 4TET C78 146 3.417 3.759 -0.318 - 4TET C79 147 3.432 4.069 -0.093 - 4TET C80 148 3.457 4.203 -0.129 - 4TET C81 149 3.483 4.299 -0.038 - 4TET C82 150 3.501 4.263 0.096 - 4TET C83 151 3.475 4.137 0.140 - 4TET C84 152 3.445 4.041 0.041 - 4TET C85 153 3.503 4.109 0.290 - 4TET N4 154 3.623 4.032 0.279 - 4TET C86 155 3.394 4.036 0.361 - 4TET C87 156 3.680 3.863 -0.099 - 4TET C88 157 3.784 3.808 -0.025 - 4TET H58 158 3.640 3.510 0.060 - 4TET H59 159 3.457 3.601 -0.095 - 4TET H60 160 3.268 4.113 -0.284 - 4TET H61 161 3.095 3.805 -0.575 - 4TET H62 162 3.236 3.875 -0.667 - 4TET H63 163 3.065 3.940 -0.673 - 4TET H64 164 3.301 3.737 -0.490 - 4TET H65 165 3.453 3.657 -0.331 - 4TET H66 166 3.460 4.230 -0.233 - 4TET H67 167 3.508 4.401 -0.068 - 4TET H68 168 3.536 4.342 0.162 - 4TET H69 169 3.443 3.936 0.071 - 4TET H70 170 3.522 4.195 0.355 - 4TET H71 171 3.630 3.956 0.213 - 4TET H72 172 3.429 4.002 0.459 - 4TET H73 173 3.367 3.945 0.306 - 4TET H74 174 3.300 4.091 0.373 - 4TET H75 175 3.689 3.961 -0.143 - 4TET H76 176 3.865 3.874 0.004 - 5CAP C89 177 3.631 3.045 0.706 - 5CAP O9 178 3.672 2.938 0.617 - 5CAP H77 179 3.524 3.065 0.690 - 5CAP H78 180 3.684 3.138 0.680 - 5CAP H79 181 3.650 3.018 0.810 - 6CAP C90 182 3.932 4.333 0.357 - 6CAP C91 183 3.872 4.227 0.454 - 6CAP C92 184 3.832 4.294 0.589 - 6CAP C93 185 3.983 4.131 0.495 - 6CAP O10 186 3.752 4.168 0.408 - 6CAP C94 187 3.751 4.068 0.322 - 6CAP O11 188 3.846 4.005 0.276 - 6CAP H80 189 3.857 4.412 0.349 - 6CAP H81 190 3.946 4.287 0.258 - 6CAP H82 191 4.027 4.367 0.399 - 6CAP H83 192 3.912 4.339 0.649 - 6CAP H84 193 3.774 4.219 0.642 - 6CAP H85 194 3.755 4.369 0.569 - 6CAP H86 195 4.039 4.107 0.403 - 6CAP H87 196 4.053 4.174 0.567 - 6CAP H88 197 3.936 4.046 0.545 - 4.33750 4.33750 4.33750 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92000.0 - 197 - 1TET C1 1 4.337 2.655 -0.109 - 1TET O1 2 4.393 2.561 -0.058 - 1TET C2 3 4.313 2.765 -0.012 - 1TET C3 4 4.236 2.878 -0.056 - 1TET C4 5 4.206 2.982 0.031 - 1TET C5 6 4.260 2.982 0.159 - 1TET C6 7 4.223 3.089 0.261 - 1TET C7 8 4.094 3.120 0.307 - 1TET C8 9 4.083 3.203 0.425 - 1TET C9 10 4.191 3.271 0.481 - 1TET O2 11 4.181 3.361 0.590 - 1TET C10 12 4.085 3.325 0.694 - 1TET C11 13 4.318 3.243 0.427 - 1TET C12 14 4.333 3.153 0.321 - 1TET C13 15 3.972 3.050 0.257 - 1TET C14 16 3.958 2.910 0.258 - 1TET C15 17 3.837 2.852 0.220 - 1TET C16 18 3.727 2.927 0.185 - 1TET C17 19 3.736 3.068 0.185 - 1TET C18 20 3.858 3.126 0.221 - 1TET C19 21 3.610 3.144 0.159 - 1TET N1 22 3.630 3.228 0.037 - 1TET C20 23 3.572 3.250 0.263 - 1TET C21 24 4.341 2.871 0.197 - 1TET C22 25 4.353 2.755 0.122 - 1TET H1 26 4.208 2.885 -0.161 - 1TET H2 27 4.141 3.064 -0.000 - 1TET H3 28 3.991 3.222 0.481 - 1TET H4 29 4.119 3.344 0.797 - 1TET H5 30 4.056 3.219 0.692 - 1TET H6 31 3.993 3.384 0.688 - 1TET H7 32 4.404 3.291 0.474 - 1TET H8 33 4.436 3.142 0.288 - 1TET H9 34 4.038 2.845 0.294 - 1TET H10 35 3.819 2.745 0.229 - 1TET H11 36 3.639 2.869 0.159 - 1TET H12 37 3.865 3.232 0.241 - 1TET H13 38 3.525 3.077 0.145 - 1TET H14 39 3.681 3.313 0.056 - 1TET H15 40 3.495 3.315 0.220 - 1TET H16 41 3.652 3.306 0.311 - 1TET H17 42 3.528 3.192 0.344 - 1TET H18 43 4.375 2.862 0.300 - 1TET H19 44 4.415 2.672 0.153 - 2TET C23 45 3.582 3.188 -0.084 - 2TET O3 46 3.521 3.083 -0.101 - 2TET C24 47 3.592 3.282 -0.197 - 2TET C25 48 3.672 3.400 -0.206 - 2TET C26 49 3.675 3.475 -0.329 - 2TET C27 50 3.591 3.443 -0.438 - 2TET C28 51 3.599 3.519 -0.566 - 2TET C29 52 3.725 3.540 -0.636 - 2TET C30 53 3.725 3.607 -0.761 - 2TET C31 54 3.603 3.658 -0.811 - 2TET O4 55 3.620 3.726 -0.933 - 2TET C32 56 3.498 3.782 -0.985 - 2TET C33 57 3.482 3.638 -0.739 - 2TET C34 58 3.479 3.566 -0.622 - 2TET C35 59 3.857 3.478 -0.596 - 2TET C36 60 3.856 3.346 -0.555 - 2TET C37 61 3.972 3.277 -0.515 - 2TET C38 62 4.087 3.353 -0.511 - 2TET C39 63 4.096 3.488 -0.558 - 2TET C40 64 3.971 3.550 -0.586 - 2TET C41 65 4.225 3.564 -0.569 - 2TET N2 66 4.238 3.650 -0.450 - 2TET C42 67 4.235 3.641 -0.695 - 2TET C43 68 3.507 3.338 -0.426 - 2TET C44 69 3.511 3.261 -0.306 - 2TET H20 70 3.732 3.436 -0.123 - 2TET H21 71 3.743 3.559 -0.333 - 2TET H22 72 3.814 3.607 -0.822 - 2TET H23 73 3.430 3.701 -1.010 - 2TET H24 74 3.519 3.836 -1.078 - 2TET H25 75 3.447 3.846 -0.913 - 2TET H26 76 3.386 3.672 -0.777 - 2TET H27 77 3.386 3.557 -0.568 - 2TET H28 78 3.766 3.286 -0.566 - 2TET H29 79 3.969 3.171 -0.490 - 2TET H30 80 4.180 3.310 -0.475 - 2TET H31 81 3.971 3.653 -0.621 - 2TET H32 82 4.304 3.489 -0.560 - 2TET H33 83 4.154 3.683 -0.403 - 2TET H34 84 4.238 3.580 -0.785 - 2TET H35 85 4.331 3.695 -0.695 - 2TET H36 86 4.154 3.715 -0.705 - 2TET H37 87 3.453 3.308 -0.516 - 2TET H38 88 3.433 3.185 -0.303 - 3TET C45 89 4.358 3.674 -0.383 - 3TET O5 90 4.465 3.638 -0.432 - 3TET C46 91 4.358 3.750 -0.259 - 3TET C47 92 4.234 3.788 -0.197 - 3TET C48 93 4.230 3.851 -0.074 - 3TET C49 94 4.351 3.884 -0.008 - 3TET C50 95 4.360 3.935 0.131 - 3TET C51 96 4.311 3.867 0.243 - 3TET C52 97 4.315 3.929 0.363 - 3TET C53 98 4.376 4.050 0.385 - 3TET O6 99 4.373 4.111 0.509 - 3TET C54 100 4.397 4.255 0.517 - 3TET C55 101 4.436 4.121 0.277 - 3TET C56 102 4.431 4.057 0.145 - 3TET C57 103 4.249 3.735 0.228 - 3TET C58 104 4.309 3.629 0.165 - 3TET C59 105 4.249 3.506 0.162 - 3TET C60 106 4.129 3.480 0.227 - 3TET C61 107 4.064 3.585 0.296 - 3TET C62 108 4.127 3.712 0.295 - 3TET C63 109 3.929 3.570 0.354 - 3TET N3 110 3.829 3.634 0.273 - 3TET C64 111 3.909 3.627 0.493 - 3TET C65 112 4.469 3.850 -0.079 - 3TET C66 113 4.472 3.782 -0.191 - 3TET H39 114 4.139 3.761 -0.243 - 3TET H40 115 4.137 3.871 -0.022 - 3TET H41 116 4.277 3.874 0.448 - 3TET H42 117 4.322 4.307 0.458 - 3TET H43 118 4.493 4.282 0.471 - 3TET H44 119 4.384 4.280 0.622 - 3TET H45 120 4.465 4.226 0.273 - 3TET H46 121 4.474 4.105 0.059 - 3TET H47 122 4.411 3.645 0.130 - 3TET H48 123 4.294 3.417 0.121 - 3TET H49 124 4.091 3.379 0.223 - 3TET H50 125 4.075 3.790 0.350 - 3TET H51 126 3.900 3.465 0.360 - 3TET H52 127 3.830 3.736 0.267 - 3TET H53 128 3.803 3.618 0.522 - 3TET H54 129 3.937 3.732 0.505 - 3TET H55 130 3.972 3.571 0.562 - 3TET H56 131 4.563 3.870 -0.028 - 3TET H57 132 4.568 3.764 -0.239 - 4TET C67 133 3.769 3.579 0.158 - 4TET O7 134 3.777 3.461 0.132 - 4TET C68 135 3.696 3.666 0.064 - 4TET C69 136 3.571 3.625 0.026 - 4TET C70 137 3.487 3.706 -0.054 - 4TET C71 138 3.537 3.827 -0.107 - 4TET C72 139 3.450 3.900 -0.200 - 4TET C73 140 3.422 4.044 -0.191 - 4TET C74 141 3.342 4.110 -0.284 - 4TET C75 142 3.283 4.035 -0.385 - 4TET O8 143 3.193 4.092 -0.473 - 4TET C76 144 3.201 4.231 -0.488 - 4TET C77 145 3.311 3.902 -0.389 - 4TET C78 146 3.387 3.827 -0.301 - 4TET C79 147 3.474 4.124 -0.076 - 4TET C80 148 3.527 4.245 -0.108 - 4TET C81 149 3.577 4.326 -0.006 - 4TET C82 150 3.575 4.282 0.131 - 4TET C83 151 3.516 4.161 0.163 - 4TET C84 152 3.455 4.090 0.056 - 4TET C85 153 3.517 4.116 0.310 - 4TET N4 154 3.610 4.002 0.315 - 4TET C86 155 3.378 4.070 0.360 - 4TET C87 156 3.663 3.870 -0.066 - 4TET C88 157 3.743 3.787 0.021 - 4TET H58 158 3.527 3.530 0.051 - 4TET H59 159 3.388 3.672 -0.083 - 4TET H60 160 3.303 4.210 -0.263 - 4TET H61 161 3.164 4.289 -0.403 - 4TET H62 162 3.147 4.248 -0.581 - 4TET H63 163 3.306 4.261 -0.504 - 4TET H64 164 3.270 3.836 -0.465 - 4TET H65 165 3.394 3.719 -0.310 - 4TET H66 166 3.559 4.281 -0.206 - 4TET H67 167 3.625 4.420 -0.034 - 4TET H68 168 3.608 4.341 0.216 - 4TET H69 169 3.395 4.002 0.075 - 4TET H70 170 3.554 4.197 0.373 - 4TET H71 171 3.575 3.908 0.333 - 4TET H72 172 3.297 4.140 0.341 - 4TET H73 173 3.378 4.063 0.470 - 4TET H74 174 3.353 3.974 0.312 - 4TET H75 175 3.701 3.961 -0.111 - 4TET H76 176 3.841 3.824 0.051 - 5CAP C89 177 4.338 2.558 -0.327 - 5CAP O9 178 4.308 2.665 -0.238 - 5CAP H77 179 4.267 2.550 -0.410 - 5CAP H78 180 4.321 2.466 -0.270 - 5CAP H79 181 4.442 2.559 -0.360 - 6CAP C90 182 4.008 4.172 0.398 - 6CAP C91 183 3.929 4.194 0.268 - 6CAP C92 184 4.001 4.121 0.156 - 6CAP C93 185 3.915 4.344 0.242 - 6CAP O10 186 3.794 4.152 0.302 - 6CAP C94 187 3.749 4.022 0.313 - 6CAP O11 188 3.810 3.919 0.318 - 6CAP H80 189 3.953 4.225 0.476 - 6CAP H81 190 4.105 4.221 0.390 - 6CAP H82 191 4.021 4.068 0.428 - 6CAP H83 192 4.068 4.180 0.092 - 6CAP H84 193 3.920 4.084 0.091 - 6CAP H85 194 4.060 4.038 0.195 - 6CAP H86 195 3.856 4.386 0.325 - 6CAP H87 196 4.012 4.394 0.244 - 6CAP H88 197 3.860 4.356 0.147 - 4.33908 4.33908 4.33908 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 102000.0 - 197 - 1TET C1 1 3.716 2.787 0.627 - 1TET O1 2 3.612 2.717 0.637 - 1TET C2 3 3.810 2.742 0.526 - 1TET C3 4 3.783 2.645 0.427 - 1TET C4 5 3.867 2.615 0.327 - 1TET C5 6 3.995 2.671 0.314 - 1TET C6 7 4.086 2.648 0.200 - 1TET C7 8 4.141 2.751 0.116 - 1TET C8 9 4.226 2.712 0.019 - 1TET C9 10 4.256 2.578 -0.009 - 1TET O2 11 4.337 2.558 -0.116 - 1TET C10 12 4.265 2.571 -0.241 - 1TET C11 13 4.193 2.479 0.062 - 1TET C12 14 4.101 2.513 0.158 - 1TET C13 15 4.122 2.894 0.147 - 1TET C14 16 4.228 2.986 0.136 - 1TET C15 17 4.211 3.125 0.151 - 1TET C16 18 4.079 3.171 0.171 - 1TET C17 19 3.973 3.087 0.178 - 1TET C18 20 3.989 2.951 0.166 - 1TET C19 21 3.834 3.148 0.185 - 1TET N1 22 3.807 3.228 0.070 - 1TET C20 23 3.812 3.239 0.308 - 1TET C21 24 4.031 2.761 0.414 - 1TET C22 25 3.935 2.807 0.512 - 1TET H1 26 3.680 2.613 0.440 - 1TET H2 27 3.825 2.544 0.256 - 1TET H3 28 4.280 2.785 -0.041 - 1TET H4 29 4.185 2.497 -0.250 - 1TET H5 30 4.334 2.561 -0.325 - 1TET H6 31 4.218 2.669 -0.249 - 1TET H7 32 4.204 2.374 0.037 - 1TET H8 33 4.049 2.436 0.215 - 1TET H9 34 4.330 2.957 0.119 - 1TET H10 35 4.295 3.194 0.150 - 1TET H11 36 4.077 3.280 0.178 - 1TET H12 37 3.899 2.891 0.168 - 1TET H13 38 3.766 3.064 0.189 - 1TET H14 39 3.848 3.321 0.065 - 1TET H15 40 3.708 3.274 0.308 - 1TET H16 41 3.876 3.328 0.303 - 1TET H17 42 3.821 3.194 0.407 - 1TET H18 43 4.125 2.812 0.403 - 1TET H19 44 3.970 2.892 0.568 - 2TET C23 45 3.734 3.196 -0.040 - 2TET O3 46 3.664 3.086 -0.032 - 2TET C24 47 3.716 3.280 -0.166 - 2TET C25 48 3.780 3.405 -0.186 - 2TET C26 49 3.758 3.480 -0.295 - 2TET C27 50 3.674 3.432 -0.394 - 2TET C28 51 3.650 3.514 -0.518 - 2TET C29 52 3.754 3.572 -0.599 - 2TET C30 53 3.716 3.650 -0.709 - 2TET C31 54 3.582 3.661 -0.753 - 2TET O4 55 3.534 3.714 -0.872 - 2TET C32 56 3.621 3.813 -0.938 - 2TET C33 57 3.481 3.605 -0.678 - 2TET C34 58 3.516 3.533 -0.561 - 2TET C35 59 3.901 3.564 -0.581 - 2TET C36 60 3.946 3.435 -0.544 - 2TET C37 61 4.084 3.415 -0.528 - 2TET C38 62 4.170 3.518 -0.556 - 2TET C39 63 4.135 3.640 -0.597 - 2TET C40 64 3.993 3.664 -0.607 - 2TET C41 65 4.241 3.749 -0.618 - 2TET N2 66 4.255 3.815 -0.487 - 2TET C42 67 4.204 3.855 -0.718 - 2TET C43 68 3.605 3.313 -0.375 - 2TET C44 69 3.630 3.237 -0.266 - 2TET H20 70 3.849 3.440 -0.109 - 2TET H21 71 3.802 3.579 -0.303 - 2TET H22 72 3.792 3.687 -0.777 - 2TET H23 73 3.674 3.882 -0.872 - 2TET H24 74 3.557 3.884 -0.991 - 2TET H25 75 3.689 3.761 -1.006 - 2TET H26 76 3.377 3.608 -0.706 - 2TET H27 77 3.445 3.490 -0.492 - 2TET H28 78 3.889 3.344 -0.532 - 2TET H29 79 4.112 3.311 -0.506 - 2TET H30 80 4.278 3.506 -0.549 - 2TET H31 81 3.957 3.765 -0.624 - 2TET H32 82 4.335 3.696 -0.639 - 2TET H33 83 4.195 3.774 -0.417 - 2TET H34 84 4.121 3.915 -0.679 - 2TET H35 85 4.188 3.818 -0.819 - 2TET H36 86 4.291 3.922 -0.723 - 2TET H37 87 3.536 3.270 -0.448 - 2TET H38 88 3.583 3.141 -0.249 - 3TET C45 89 4.367 3.891 -0.452 - 3TET O5 90 4.448 3.921 -0.533 - 3TET C46 91 4.374 3.954 -0.317 - 3TET C47 92 4.259 3.956 -0.230 - 3TET C48 93 4.260 4.016 -0.103 - 3TET C49 94 4.376 4.070 -0.051 - 3TET C50 95 4.387 4.131 0.082 - 3TET C51 96 4.350 4.062 0.193 - 3TET C52 97 4.344 4.131 0.317 - 3TET C53 98 4.385 4.263 0.329 - 3TET O6 99 4.383 4.313 0.454 - 3TET C54 100 4.418 4.447 0.469 - 3TET C55 101 4.420 4.337 0.212 - 3TET C56 102 4.413 4.270 0.093 - 3TET C57 103 4.324 3.918 0.186 - 3TET C58 104 4.419 3.833 0.126 - 3TET C59 105 4.404 3.697 0.129 - 3TET C60 106 4.286 3.639 0.191 - 3TET C61 107 4.189 3.716 0.247 - 3TET C62 108 4.208 3.861 0.241 - 3TET C63 109 4.063 3.662 0.295 - 3TET N3 110 3.951 3.702 0.213 - 3TET C64 111 4.032 3.713 0.434 - 3TET C65 112 4.491 4.059 -0.134 - 3TET C66 113 4.494 3.999 -0.263 - 3TET H39 114 4.168 3.916 -0.273 - 3TET H40 115 4.168 4.020 -0.046 - 3TET H41 116 4.327 4.087 0.414 - 3TET H42 117 4.520 4.472 0.436 - 3TET H43 118 4.403 4.489 0.569 - 3TET H44 119 4.352 4.516 0.416 - 3TET H45 120 4.464 4.436 0.209 - 3TET H46 121 4.426 4.337 0.009 - 3TET H47 122 4.510 3.868 0.077 - 3TET H48 123 4.485 3.638 0.085 - 3TET H49 124 4.275 3.530 0.187 - 3TET H50 125 4.125 3.925 0.269 - 3TET H51 126 4.068 3.554 0.293 - 3TET H52 127 3.922 3.800 0.226 - 3TET H53 128 3.969 3.637 0.482 - 3TET H54 129 3.982 3.810 0.440 - 3TET H55 130 4.120 3.719 0.499 - 3TET H56 131 4.588 4.091 -0.096 - 3TET H57 132 4.583 3.990 -0.323 - 4TET C67 133 3.881 3.624 0.127 - 4TET O7 134 3.911 3.509 0.112 - 4TET C68 135 3.763 3.680 0.052 - 4TET C69 136 3.651 3.595 0.016 - 4TET C70 137 3.547 3.650 -0.066 - 4TET C71 138 3.554 3.785 -0.111 - 4TET C72 139 3.442 3.826 -0.194 - 4TET C73 140 3.385 3.950 -0.185 - 4TET C74 141 3.278 3.982 -0.263 - 4TET C75 142 3.222 3.902 -0.355 - 4TET O8 143 3.120 3.958 -0.422 - 4TET C76 144 3.051 3.876 -0.525 - 4TET C77 145 3.282 3.777 -0.376 - 4TET C78 146 3.384 3.744 -0.290 - 4TET C79 147 3.422 4.057 -0.083 - 4TET C80 148 3.434 4.193 -0.116 - 4TET C81 149 3.469 4.294 -0.028 - 4TET C82 150 3.498 4.259 0.102 - 4TET C83 151 3.478 4.127 0.146 - 4TET C84 152 3.441 4.031 0.054 - 4TET C85 153 3.505 4.085 0.292 - 4TET N4 154 3.620 4.001 0.293 - 4TET C86 155 3.391 4.007 0.357 - 4TET C87 156 3.662 3.866 -0.076 - 4TET C88 157 3.766 3.813 0.003 - 4TET H58 158 3.628 3.497 0.057 - 4TET H59 159 3.456 3.594 -0.085 - 4TET H60 160 3.231 4.080 -0.255 - 4TET H61 161 3.120 3.846 -0.604 - 4TET H62 162 2.971 3.932 -0.574 - 4TET H63 163 3.008 3.787 -0.480 - 4TET H64 164 3.256 3.701 -0.449 - 4TET H65 165 3.424 3.643 -0.295 - 4TET H66 166 3.430 4.222 -0.221 - 4TET H67 167 3.480 4.391 -0.076 - 4TET H68 168 3.532 4.337 0.170 - 4TET H69 169 3.431 3.925 0.081 - 4TET H70 170 3.520 4.177 0.347 - 4TET H71 171 3.614 3.903 0.265 - 4TET H72 172 3.380 3.906 0.316 - 4TET H73 173 3.295 4.057 0.343 - 4TET H74 174 3.404 3.993 0.465 - 4TET H75 175 3.671 3.968 -0.114 - 4TET H76 176 3.858 3.866 0.026 - 5CAP C89 177 3.654 2.930 0.807 - 5CAP O9 178 3.744 2.897 0.705 - 5CAP H77 179 3.558 2.962 0.768 - 5CAP H78 180 3.701 3.010 0.867 - 5CAP H79 181 3.637 2.845 0.874 - 6CAP C90 182 3.864 4.399 0.231 - 6CAP C91 183 3.883 4.245 0.226 - 6CAP C92 184 4.003 4.212 0.313 - 6CAP C93 185 3.906 4.203 0.079 - 6CAP O10 186 3.766 4.185 0.289 - 6CAP C94 187 3.746 4.051 0.284 - 6CAP O11 188 3.834 3.963 0.273 - 6CAP H80 189 3.772 4.429 0.183 - 6CAP H81 190 3.948 4.451 0.182 - 6CAP H82 191 3.862 4.443 0.331 - 6CAP H83 192 4.038 4.112 0.289 - 6CAP H84 193 3.979 4.221 0.419 - 6CAP H85 194 4.089 4.277 0.294 - 6CAP H86 195 4.007 4.231 0.051 - 6CAP H87 196 3.893 4.095 0.070 - 6CAP H88 197 3.841 4.247 0.003 - 4.34348 4.34348 4.34348 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108000.0 - 197 - 1TET C1 1 4.212 3.032 0.705 - 1TET O1 2 4.320 3.016 0.771 - 1TET C2 3 4.190 2.942 0.590 - 1TET C3 4 4.061 2.914 0.538 - 1TET C4 5 4.039 2.838 0.427 - 1TET C5 6 4.154 2.781 0.366 - 1TET C6 7 4.139 2.689 0.251 - 1TET C7 8 4.103 2.743 0.125 - 1TET C8 9 4.087 2.660 0.017 - 1TET C9 10 4.120 2.527 0.020 - 1TET O2 11 4.101 2.434 -0.083 - 1TET C10 12 4.026 2.478 -0.200 - 1TET C11 13 4.162 2.475 0.144 - 1TET C12 14 4.178 2.557 0.254 - 1TET C13 15 4.073 2.886 0.105 - 1TET C14 16 4.185 2.967 0.096 - 1TET C15 17 4.164 3.102 0.086 - 1TET C16 18 4.038 3.159 0.095 - 1TET C17 19 3.918 3.079 0.100 - 1TET C18 20 3.941 2.941 0.098 - 1TET C19 21 3.783 3.139 0.096 - 1TET N1 22 3.749 3.219 -0.021 - 1TET C20 23 3.761 3.231 0.219 - 1TET C21 24 4.282 2.819 0.410 - 1TET C22 25 4.304 2.897 0.521 - 1TET H1 26 3.973 2.951 0.590 - 1TET H2 27 3.939 2.817 0.392 - 1TET H3 28 4.065 2.707 -0.079 - 1TET H4 29 3.925 2.504 -0.168 - 1TET H5 30 4.019 2.403 -0.279 - 1TET H6 31 4.071 2.568 -0.242 - 1TET H7 32 4.177 2.367 0.154 - 1TET H8 33 4.208 2.513 0.349 - 1TET H9 34 4.287 2.932 0.099 - 1TET H10 35 4.250 3.166 0.078 - 1TET H11 36 4.016 3.265 0.086 - 1TET H12 37 3.861 2.867 0.102 - 1TET H13 38 3.710 3.057 0.098 - 1TET H14 39 3.782 3.315 -0.027 - 1TET H15 40 3.855 3.281 0.243 - 1TET H16 41 3.741 3.162 0.302 - 1TET H17 42 3.678 3.303 0.216 - 1TET H18 43 4.371 2.784 0.357 - 1TET H19 44 4.403 2.928 0.554 - 2TET C23 45 3.699 3.169 -0.143 - 2TET O3 46 3.687 3.047 -0.141 - 2TET C24 47 3.679 3.261 -0.257 - 2TET C25 48 3.716 3.397 -0.248 - 2TET C26 49 3.706 3.478 -0.363 - 2TET C27 50 3.657 3.423 -0.485 - 2TET C28 51 3.644 3.506 -0.608 - 2TET C29 52 3.761 3.561 -0.679 - 2TET C30 53 3.732 3.650 -0.785 - 2TET C31 54 3.605 3.691 -0.821 - 2TET O4 55 3.596 3.784 -0.920 - 2TET C32 56 3.479 3.856 -0.932 - 2TET C33 57 3.495 3.631 -0.756 - 2TET C34 58 3.514 3.546 -0.646 - 2TET C35 59 3.900 3.535 -0.631 - 2TET C36 60 3.939 3.404 -0.605 - 2TET C37 61 4.080 3.375 -0.576 - 2TET C38 62 4.171 3.479 -0.567 - 2TET C39 63 4.131 3.614 -0.594 - 2TET C40 64 3.994 3.638 -0.623 - 2TET C41 65 4.228 3.730 -0.589 - 2TET N2 66 4.217 3.803 -0.462 - 2TET C42 67 4.202 3.829 -0.702 - 2TET C43 68 3.610 3.291 -0.488 - 2TET C44 69 3.621 3.212 -0.376 - 2TET H20 70 3.752 3.448 -0.159 - 2TET H21 71 3.719 3.586 -0.351 - 2TET H22 72 3.813 3.707 -0.828 - 2TET H23 73 3.441 3.892 -0.835 - 2TET H24 74 3.395 3.802 -0.977 - 2TET H25 75 3.496 3.937 -1.004 - 2TET H26 76 3.391 3.644 -0.785 - 2TET H27 77 3.437 3.500 -0.585 - 2TET H28 78 3.863 3.328 -0.618 - 2TET H29 79 4.110 3.273 -0.563 - 2TET H30 80 4.276 3.453 -0.553 - 2TET H31 81 3.965 3.741 -0.635 - 2TET H32 82 4.327 3.685 -0.601 - 2TET H33 83 4.149 3.774 -0.391 - 2TET H34 84 4.290 3.893 -0.718 - 2TET H35 85 4.113 3.887 -0.677 - 2TET H36 86 4.173 3.782 -0.798 - 2TET H37 87 3.562 3.252 -0.577 - 2TET H38 88 3.583 3.111 -0.381 - 3TET C45 89 4.321 3.877 -0.412 - 3TET O5 90 4.423 3.891 -0.484 - 3TET C46 91 4.326 3.930 -0.278 - 3TET C47 92 4.212 3.924 -0.201 - 3TET C48 93 4.213 3.964 -0.065 - 3TET C49 94 4.329 4.017 -0.003 - 3TET C50 95 4.318 4.058 0.139 - 3TET C51 96 4.281 3.980 0.248 - 3TET C52 97 4.270 4.040 0.379 - 3TET C53 98 4.284 4.179 0.395 - 3TET O6 99 4.270 4.223 0.518 - 3TET C54 100 4.313 4.359 0.554 - 3TET C55 101 4.321 4.259 0.286 - 3TET C56 102 4.340 4.199 0.157 - 3TET C57 103 4.244 3.835 0.243 - 3TET C58 104 4.336 3.741 0.203 - 3TET C59 105 4.307 3.606 0.196 - 3TET C60 106 4.181 3.564 0.233 - 3TET C61 107 4.086 3.654 0.274 - 3TET C62 108 4.122 3.794 0.283 - 3TET C63 109 3.948 3.603 0.311 - 3TET N3 110 3.852 3.658 0.218 - 3TET C64 111 3.909 3.631 0.459 - 3TET C65 112 4.443 4.025 -0.086 - 3TET C66 113 4.439 3.987 -0.226 - 3TET H39 114 4.116 3.890 -0.240 - 3TET H40 115 4.125 3.938 -0.007 - 3TET H41 116 4.247 3.988 0.471 - 3TET H42 117 4.409 4.378 0.506 - 3TET H43 118 4.326 4.362 0.663 - 3TET H44 119 4.235 4.434 0.535 - 3TET H45 120 4.341 4.364 0.303 - 3TET H46 121 4.369 4.273 0.083 - 3TET H47 122 4.437 3.771 0.174 - 3TET H48 123 4.380 3.536 0.158 - 3TET H49 124 4.148 3.461 0.222 - 3TET H50 125 4.046 3.867 0.310 - 3TET H51 126 3.947 3.494 0.313 - 3TET H52 127 3.831 3.758 0.224 - 3TET H53 128 3.810 3.589 0.480 - 3TET H54 129 3.901 3.737 0.481 - 3TET H55 130 3.981 3.585 0.529 - 3TET H56 131 4.527 4.073 -0.038 - 3TET H57 132 4.527 4.002 -0.287 - 4TET C67 133 3.805 3.597 0.101 - 4TET O7 134 3.847 3.488 0.073 - 4TET C68 135 3.730 3.677 0.010 - 4TET C69 136 3.593 3.634 -0.017 - 4TET C70 137 3.519 3.706 -0.121 - 4TET C71 138 3.581 3.816 -0.184 - 4TET C72 139 3.497 3.883 -0.285 - 4TET C73 140 3.459 4.018 -0.277 - 4TET C74 141 3.396 4.075 -0.391 - 4TET C75 142 3.364 3.993 -0.502 - 4TET O8 143 3.303 4.059 -0.610 - 4TET C76 144 3.159 4.072 -0.609 - 4TET C77 145 3.398 3.859 -0.507 - 4TET C78 146 3.469 3.803 -0.402 - 4TET C79 147 3.487 4.102 -0.157 - 4TET C80 148 3.532 4.231 -0.167 - 4TET C81 149 3.552 4.312 -0.049 - 4TET C82 150 3.532 4.256 0.077 - 4TET C83 151 3.487 4.122 0.091 - 4TET C84 152 3.467 4.046 -0.025 - 4TET C85 153 3.473 4.064 0.232 - 4TET N4 154 3.577 3.960 0.257 - 4TET C86 155 3.335 3.990 0.239 - 4TET C87 156 3.710 3.861 -0.149 - 4TET C88 157 3.775 3.798 -0.051 - 4TET H58 158 3.542 3.554 0.035 - 4TET H59 159 3.416 3.680 -0.139 - 4TET H60 160 3.375 4.181 -0.392 - 4TET H61 161 3.113 3.973 -0.624 - 4TET H62 162 3.124 4.140 -0.686 - 4TET H63 163 3.121 4.105 -0.512 - 4TET H64 164 3.373 3.798 -0.594 - 4TET H65 165 3.502 3.700 -0.413 - 4TET H66 166 3.547 4.284 -0.261 - 4TET H67 167 3.580 4.417 -0.057 - 4TET H68 168 3.551 4.317 0.165 - 4TET H69 169 3.429 3.945 -0.020 - 4TET H70 170 3.469 4.147 0.302 - 4TET H71 171 3.576 3.881 0.192 - 4TET H72 172 3.252 4.056 0.211 - 4TET H73 173 3.318 3.938 0.333 - 4TET H74 174 3.345 3.910 0.166 - 4TET H75 175 3.758 3.947 -0.195 - 4TET H76 176 3.876 3.830 -0.025 - 5CAP C89 177 4.128 3.207 0.844 - 5CAP O9 178 4.111 3.118 0.737 - 5CAP H77 179 4.036 3.264 0.857 - 5CAP H78 180 4.218 3.269 0.840 - 5CAP H79 181 4.135 3.146 0.934 - 6CAP C90 182 3.907 4.080 0.507 - 6CAP C91 183 3.849 4.158 0.397 - 6CAP C92 184 3.947 4.172 0.279 - 6CAP C93 185 3.832 4.305 0.440 - 6CAP O10 186 3.716 4.111 0.362 - 6CAP C94 187 3.703 3.997 0.297 - 6CAP O11 188 3.793 3.926 0.262 - 6CAP H80 189 3.967 3.994 0.475 - 6CAP H81 190 3.825 4.056 0.575 - 6CAP H82 191 3.979 4.141 0.561 - 6CAP H83 192 3.986 4.075 0.248 - 6CAP H84 193 4.037 4.230 0.304 - 6CAP H85 194 3.900 4.225 0.196 - 6CAP H86 195 3.933 4.337 0.469 - 6CAP H87 196 3.788 4.369 0.363 - 6CAP H88 197 3.770 4.306 0.530 - 4.33382 4.33382 4.33382 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110000.0 - 197 - 1TET C1 1 4.400 2.886 0.033 - 1TET O1 2 4.478 2.889 0.129 - 1TET C2 3 4.260 2.855 0.072 - 1TET C3 4 4.237 2.780 0.189 - 1TET C4 5 4.100 2.744 0.216 - 1TET C5 6 3.997 2.791 0.132 - 1TET C6 7 3.860 2.773 0.171 - 1TET C7 8 3.773 2.872 0.210 - 1TET C8 9 3.634 2.846 0.218 - 1TET C9 10 3.587 2.713 0.197 - 1TET O2 11 3.452 2.687 0.212 - 1TET C10 12 3.386 2.620 0.107 - 1TET C11 13 3.680 2.607 0.177 - 1TET C12 14 3.811 2.638 0.153 - 1TET C13 15 3.816 3.011 0.240 - 1TET C14 16 3.929 3.041 0.313 - 1TET C15 17 3.972 3.176 0.326 - 1TET C16 18 3.905 3.281 0.270 - 1TET C17 19 3.787 3.250 0.201 - 1TET C18 20 3.743 3.120 0.184 - 1TET C19 21 3.701 3.356 0.130 - 1TET N1 22 3.763 3.388 0.004 - 1TET C20 23 3.677 3.487 0.210 - 1TET C21 24 4.032 2.874 0.029 - 1TET C22 25 4.156 2.899 -0.008 - 1TET H1 26 4.317 2.748 0.255 - 1TET H2 27 4.079 2.683 0.303 - 1TET H3 28 3.551 2.912 0.242 - 1TET H4 29 3.402 2.668 0.010 - 1TET H5 30 3.277 2.629 0.118 - 1TET H6 31 3.418 2.516 0.104 - 1TET H7 32 3.637 2.508 0.165 - 1TET H8 33 3.879 2.557 0.128 - 1TET H9 34 3.993 2.965 0.355 - 1TET H10 35 4.070 3.190 0.370 - 1TET H11 36 3.936 3.385 0.278 - 1TET H12 37 3.659 3.102 0.117 - 1TET H13 38 3.604 3.314 0.102 - 1TET H14 39 3.837 3.458 0.008 - 1TET H15 40 3.597 3.551 0.172 - 1TET H16 41 3.770 3.546 0.209 - 1TET H17 42 3.655 3.457 0.313 - 1TET H18 43 3.950 2.919 -0.026 - 1TET H19 44 4.175 2.955 -0.099 - 2TET C23 45 3.723 3.338 -0.119 - 2TET O3 46 3.638 3.246 -0.131 - 2TET C24 47 3.806 3.351 -0.239 - 2TET C25 48 3.924 3.427 -0.237 - 2TET C26 49 3.988 3.468 -0.355 - 2TET C27 50 3.937 3.436 -0.483 - 2TET C28 51 3.998 3.485 -0.607 - 2TET C29 52 4.126 3.453 -0.651 - 2TET C30 53 4.179 3.519 -0.764 - 2TET C31 54 4.104 3.608 -0.841 - 2TET O4 55 4.176 3.659 -0.942 - 2TET C32 56 4.127 3.778 -1.007 - 2TET C33 57 3.967 3.622 -0.814 - 2TET C34 58 3.919 3.568 -0.693 - 2TET C35 59 4.213 3.373 -0.566 - 2TET C36 60 4.182 3.241 -0.517 - 2TET C37 61 4.268 3.173 -0.426 - 2TET C38 62 4.392 3.231 -0.397 - 2TET C39 63 4.430 3.357 -0.453 - 2TET C40 64 4.343 3.425 -0.541 - 2TET C41 65 4.567 3.406 -0.426 - 2TET N2 66 4.564 3.544 -0.386 - 2TET C42 67 4.647 3.384 -0.557 - 2TET C43 68 3.824 3.358 -0.484 - 2TET C44 69 3.760 3.318 -0.368 - 2TET H20 70 3.971 3.464 -0.146 - 2TET H21 71 4.077 3.530 -0.353 - 2TET H22 72 4.282 3.494 -0.785 - 2TET H23 73 4.106 3.862 -0.940 - 2TET H24 74 4.031 3.763 -1.055 - 2TET H25 75 4.196 3.808 -1.087 - 2TET H26 76 3.898 3.682 -0.872 - 2TET H27 77 3.821 3.594 -0.653 - 2TET H28 78 4.086 3.198 -0.543 - 2TET H29 79 4.242 3.084 -0.371 - 2TET H30 80 4.459 3.176 -0.330 - 2TET H31 81 4.375 3.520 -0.580 - 2TET H32 82 4.619 3.346 -0.351 - 2TET H33 83 4.583 3.616 -0.456 - 2TET H34 84 4.587 3.417 -0.642 - 2TET H35 85 4.669 3.277 -0.568 - 2TET H36 86 4.742 3.437 -0.558 - 2TET H37 87 3.785 3.331 -0.582 - 2TET H38 88 3.672 3.256 -0.380 - 3TET C45 89 4.551 3.595 -0.258 - 3TET O5 90 4.569 3.521 -0.163 - 3TET C46 91 4.519 3.737 -0.234 - 3TET C47 92 4.434 3.799 -0.330 - 3TET C48 93 4.392 3.928 -0.319 - 3TET C49 94 4.423 3.999 -0.203 - 3TET C50 95 4.384 4.145 -0.198 - 3TET C51 96 4.313 4.210 -0.090 - 3TET C52 97 4.307 4.346 -0.080 - 3TET C53 98 4.355 4.435 -0.186 - 3TET O6 99 4.353 4.575 -0.190 - 3TET C54 100 4.269 4.632 -0.092 - 3TET C55 101 4.414 4.372 -0.298 - 3TET C56 102 4.424 4.232 -0.301 - 3TET C57 103 4.241 4.136 0.021 - 3TET C58 104 4.234 4.190 0.154 - 3TET C59 105 4.151 4.134 0.253 - 3TET C60 106 4.088 4.014 0.230 - 3TET C61 107 4.101 3.953 0.107 - 3TET C62 108 4.171 4.018 0.000 - 3TET C63 109 4.027 3.828 0.071 - 3TET N3 110 3.886 3.865 0.041 - 3TET C64 111 4.032 3.725 0.195 - 3TET C65 112 4.498 3.935 -0.100 - 3TET C66 113 4.554 3.805 -0.119 - 3TET H39 114 4.417 3.741 -0.420 - 3TET H40 115 4.338 3.970 -0.403 - 3TET H41 116 4.258 4.393 0.004 - 3TET H42 117 4.294 4.587 0.005 - 3TET H43 118 4.163 4.614 -0.113 - 3TET H44 119 4.280 4.741 -0.102 - 3TET H45 120 4.455 4.431 -0.380 - 3TET H46 121 4.478 4.190 -0.384 - 3TET H47 122 4.294 4.277 0.181 - 3TET H48 123 4.154 4.169 0.355 - 3TET H49 124 4.034 3.964 0.310 - 3TET H50 125 4.156 3.981 -0.100 - 3TET H51 126 4.073 3.791 -0.022 - 3TET H52 127 3.850 3.942 0.097 - 3TET H53 128 3.959 3.751 0.272 - 3TET H54 129 4.134 3.713 0.234 - 3TET H55 130 4.007 3.624 0.160 - 3TET H56 131 4.521 3.989 -0.008 - 3TET H57 132 4.623 3.760 -0.047 - 4TET C67 133 3.798 3.780 -0.026 - 4TET O7 134 3.842 3.682 -0.084 - 4TET C68 135 3.652 3.805 -0.012 - 4TET C69 136 3.566 3.699 -0.044 - 4TET C70 137 3.427 3.706 -0.035 - 4TET C71 138 3.372 3.835 -0.006 - 4TET C72 139 3.226 3.860 -0.000 - 4TET C73 140 3.158 3.929 0.111 - 4TET C74 141 3.018 3.947 0.095 - 4TET C75 142 2.944 3.886 -0.011 - 4TET O8 143 2.815 3.915 -0.022 - 4TET C76 144 2.728 3.813 -0.080 - 4TET C77 145 3.011 3.816 -0.111 - 4TET C78 146 3.150 3.805 -0.107 - 4TET C79 147 3.220 3.974 0.232 - 4TET C80 148 3.176 4.089 0.300 - 4TET C81 149 3.229 4.125 0.423 - 4TET C82 150 3.326 4.043 0.486 - 4TET C83 151 3.367 3.929 0.419 - 4TET C84 152 3.318 3.894 0.294 - 4TET C85 153 3.483 3.854 0.486 - 4TET N4 154 3.599 3.868 0.391 - 4TET C86 155 3.447 3.706 0.518 - 4TET C87 156 3.457 3.945 0.027 - 4TET C88 157 3.597 3.932 0.027 - 4TET H58 158 3.606 3.605 -0.081 - 4TET H59 159 3.371 3.616 -0.061 - 4TET H60 160 2.961 3.996 0.173 - 4TET H61 161 2.752 3.777 -0.181 - 4TET H62 162 2.633 3.866 -0.097 - 4TET H63 163 2.714 3.729 -0.011 - 4TET H64 164 2.959 3.768 -0.194 - 4TET H65 165 3.195 3.753 -0.190 - 4TET H66 166 3.091 4.150 0.274 - 4TET H67 167 3.189 4.210 0.478 - 4TET H68 168 3.367 4.065 0.584 - 4TET H69 169 3.369 3.813 0.244 - 4TET H70 170 3.508 3.901 0.582 - 4TET H71 171 3.611 3.796 0.320 - 4TET H72 172 3.529 3.648 0.563 - 4TET H73 173 3.430 3.659 0.421 - 4TET H74 174 3.357 3.699 0.580 - 4TET H75 175 3.409 4.040 0.048 - 4TET H76 176 3.649 4.019 0.066 - 5CAP C89 177 4.571 2.909 -0.119 - 5CAP O9 178 4.431 2.921 -0.092 - 5CAP H77 179 4.603 2.805 -0.103 - 5CAP H78 180 4.639 2.974 -0.063 - 5CAP H79 181 4.587 2.927 -0.226 - 6CAP C90 182 3.691 4.230 0.660 - 6CAP C91 183 3.755 4.165 0.537 - 6CAP C92 184 3.879 4.097 0.592 - 6CAP C93 185 3.798 4.280 0.437 - 6CAP O10 186 3.661 4.071 0.492 - 6CAP C94 187 3.679 3.983 0.396 - 6CAP O11 188 3.771 3.984 0.316 - 6CAP H80 189 3.754 4.316 0.686 - 6CAP H81 190 3.690 4.165 0.748 - 6CAP H82 191 3.588 4.259 0.636 - 6CAP H83 192 3.951 4.071 0.512 - 6CAP H84 193 3.849 4.006 0.645 - 6CAP H85 194 3.933 4.158 0.665 - 6CAP H86 195 3.876 4.335 0.491 - 6CAP H87 196 3.830 4.250 0.337 - 6CAP H88 197 3.714 4.348 0.418 - 4.35851 4.35851 4.35851 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 114000.0 - 197 - 1TET C1 1 3.729 2.544 0.458 - 1TET O1 2 3.701 2.573 0.573 - 1TET C2 3 3.828 2.622 0.392 - 1TET C3 4 3.903 2.715 0.467 - 1TET C4 5 4.001 2.782 0.400 - 1TET C5 6 4.044 2.750 0.267 - 1TET C6 7 4.171 2.805 0.219 - 1TET C7 8 4.206 2.944 0.226 - 1TET C8 9 4.330 2.987 0.182 - 1TET C9 10 4.424 2.892 0.130 - 1TET O2 11 4.541 2.938 0.065 - 1TET C10 12 4.647 2.847 0.043 - 1TET C11 13 4.387 2.754 0.129 - 1TET C12 14 4.260 2.714 0.167 - 1TET C13 15 4.113 3.052 0.261 - 1TET C14 16 4.161 3.156 0.337 - 1TET C15 17 4.076 3.263 0.370 - 1TET C16 18 3.943 3.255 0.336 - 1TET C17 19 3.892 3.146 0.264 - 1TET C18 20 3.979 3.049 0.220 - 1TET C19 21 3.746 3.141 0.229 - 1TET N1 22 3.732 3.208 0.098 - 1TET C20 23 3.651 3.210 0.333 - 1TET C21 24 3.963 2.666 0.195 - 1TET C22 25 3.860 2.596 0.257 - 1TET H1 26 3.888 2.745 0.570 - 1TET H2 27 4.068 2.842 0.462 - 1TET H3 28 4.357 3.092 0.184 - 1TET H4 29 4.616 2.749 0.003 - 1TET H5 30 4.694 2.827 0.140 - 1TET H6 31 4.731 2.883 -0.017 - 1TET H7 32 4.457 2.678 0.096 - 1TET H8 33 4.228 2.610 0.174 - 1TET H9 34 4.263 3.164 0.374 - 1TET H10 35 4.105 3.348 0.431 - 1TET H11 36 3.877 3.339 0.354 - 1TET H12 37 3.933 2.974 0.156 - 1TET H13 38 3.712 3.037 0.220 - 1TET H14 39 3.764 3.305 0.095 - 1TET H15 40 3.671 3.182 0.436 - 1TET H16 41 3.550 3.184 0.299 - 1TET H17 42 3.657 3.319 0.325 - 1TET H18 43 3.990 2.645 0.092 - 1TET H19 44 3.797 2.526 0.201 - 2TET C23 45 3.691 3.158 -0.028 - 2TET O3 46 3.659 3.041 -0.036 - 2TET C24 47 3.668 3.238 -0.139 - 2TET C25 48 3.748 3.358 -0.162 - 2TET C26 49 3.717 3.435 -0.276 - 2TET C27 50 3.615 3.400 -0.366 - 2TET C28 51 3.582 3.485 -0.485 - 2TET C29 52 3.675 3.524 -0.586 - 2TET C30 53 3.631 3.610 -0.688 - 2TET C31 54 3.499 3.658 -0.700 - 2TET O4 55 3.464 3.747 -0.802 - 2TET C32 56 3.328 3.725 -0.846 - 2TET C33 57 3.409 3.613 -0.595 - 2TET C34 58 3.453 3.531 -0.489 - 2TET C35 59 3.816 3.477 -0.597 - 2TET C36 60 3.845 3.340 -0.598 - 2TET C37 61 3.978 3.301 -0.624 - 2TET C38 62 4.084 3.394 -0.638 - 2TET C39 63 4.058 3.530 -0.629 - 2TET C40 64 3.920 3.570 -0.609 - 2TET C41 65 4.167 3.635 -0.645 - 2TET N2 66 4.186 3.693 -0.514 - 2TET C42 67 4.112 3.739 -0.750 - 2TET C43 68 3.544 3.282 -0.344 - 2TET C44 69 3.567 3.205 -0.232 - 2TET H20 70 3.822 3.393 -0.090 - 2TET H21 71 3.773 3.525 -0.300 - 2TET H22 72 3.705 3.633 -0.764 - 2TET H23 73 3.320 3.722 -0.955 - 2TET H24 74 3.267 3.810 -0.811 - 2TET H25 75 3.277 3.638 -0.804 - 2TET H26 76 3.306 3.644 -0.588 - 2TET H27 77 3.385 3.512 -0.407 - 2TET H28 78 3.777 3.255 -0.595 - 2TET H29 79 3.997 3.197 -0.645 - 2TET H30 80 4.185 3.365 -0.663 - 2TET H31 81 3.883 3.671 -0.597 - 2TET H32 82 4.261 3.591 -0.680 - 2TET H33 83 4.113 3.674 -0.447 - 2TET H34 84 4.036 3.801 -0.699 - 2TET H35 85 4.068 3.689 -0.836 - 2TET H36 86 4.193 3.809 -0.772 - 2TET H37 87 3.463 3.259 -0.414 - 2TET H38 88 3.510 3.112 -0.218 - 3TET C45 89 4.298 3.771 -0.482 - 3TET O5 90 4.389 3.774 -0.566 - 3TET C46 91 4.306 3.837 -0.348 - 3TET C47 92 4.198 3.859 -0.265 - 3TET C48 93 4.220 3.934 -0.148 - 3TET C49 94 4.341 3.988 -0.110 - 3TET C50 95 4.358 4.065 0.017 - 3TET C51 96 4.316 4.012 0.141 - 3TET C52 97 4.316 4.094 0.255 - 3TET C53 98 4.364 4.228 0.250 - 3TET O6 99 4.356 4.306 0.366 - 3TET C54 100 4.451 4.413 0.374 - 3TET C55 101 4.398 4.279 0.125 - 3TET C56 102 4.403 4.196 0.011 - 3TET C57 103 4.286 3.869 0.163 - 3TET C58 104 4.381 3.773 0.139 - 3TET C59 105 4.359 3.637 0.153 - 3TET C60 106 4.237 3.593 0.194 - 3TET C61 107 4.137 3.694 0.234 - 3TET C62 108 4.165 3.829 0.215 - 3TET C63 109 4.012 3.633 0.289 - 3TET N3 110 3.901 3.691 0.214 - 3TET C64 111 4.009 3.644 0.435 - 3TET C65 112 4.452 3.975 -0.197 - 3TET C66 113 4.432 3.887 -0.309 - 3TET H39 114 4.099 3.821 -0.288 - 3TET H40 115 4.136 3.944 -0.079 - 3TET H41 116 4.276 4.064 0.351 - 3TET H42 117 4.457 4.458 0.473 - 3TET H43 118 4.411 4.499 0.319 - 3TET H44 119 4.550 4.382 0.337 - 3TET H45 120 4.424 4.384 0.116 - 3TET H46 121 4.423 4.241 -0.085 - 3TET H47 122 4.480 3.807 0.107 - 3TET H48 123 4.436 3.562 0.153 - 3TET H49 124 4.220 3.486 0.202 - 3TET H50 125 4.091 3.901 0.250 - 3TET H51 126 4.015 3.526 0.262 - 3TET H52 127 3.898 3.793 0.207 - 3TET H53 128 4.092 3.590 0.483 - 3TET H54 129 3.919 3.599 0.479 - 3TET H55 130 4.019 3.749 0.460 - 3TET H56 131 4.546 4.023 -0.171 - 3TET H57 132 4.517 3.861 -0.371 - 4TET C67 133 3.811 3.623 0.130 - 4TET O7 134 3.789 3.508 0.152 - 4TET C68 135 3.738 3.699 0.026 - 4TET C69 136 3.614 3.650 -0.026 - 4TET C70 137 3.534 3.730 -0.108 - 4TET C71 138 3.584 3.847 -0.164 - 4TET C72 139 3.507 3.926 -0.261 - 4TET C73 140 3.489 4.070 -0.254 - 4TET C74 141 3.432 4.131 -0.372 - 4TET C75 142 3.389 4.059 -0.488 - 4TET O8 143 3.317 4.116 -0.592 - 4TET C76 144 3.359 4.246 -0.633 - 4TET C77 145 3.412 3.923 -0.487 - 4TET C78 146 3.461 3.857 -0.372 - 4TET C79 147 3.529 4.159 -0.143 - 4TET C80 148 3.578 4.289 -0.170 - 4TET C81 149 3.617 4.373 -0.063 - 4TET C82 150 3.596 4.326 0.071 - 4TET C83 151 3.551 4.198 0.097 - 4TET C84 152 3.509 4.119 -0.007 - 4TET C85 153 3.546 4.143 0.243 - 4TET N4 154 3.648 4.029 0.248 - 4TET C86 155 3.406 4.086 0.273 - 4TET C87 156 3.708 3.897 -0.121 - 4TET C88 157 3.780 3.820 -0.028 - 4TET H58 158 3.570 3.562 0.020 - 4TET H59 159 3.436 3.692 -0.131 - 4TET H60 160 3.402 4.235 -0.372 - 4TET H61 161 3.327 4.324 -0.564 - 4TET H62 162 3.322 4.267 -0.734 - 4TET H63 163 3.469 4.250 -0.636 - 4TET H64 164 3.380 3.874 -0.578 - 4TET H65 165 3.470 3.749 -0.376 - 4TET H66 166 3.590 4.321 -0.273 - 4TET H67 167 3.669 4.467 -0.076 - 4TET H68 168 3.622 4.384 0.159 - 4TET H69 169 3.472 4.017 0.003 - 4TET H70 170 3.572 4.223 0.311 - 4TET H71 171 3.653 3.959 0.174 - 4TET H72 172 3.401 4.034 0.370 - 4TET H73 173 3.375 4.017 0.194 - 4TET H74 174 3.327 4.161 0.286 - 4TET H75 175 3.757 3.982 -0.166 - 4TET H76 176 3.877 3.858 0.000 - 5CAP C89 177 3.573 2.366 0.446 - 5CAP O9 178 3.697 2.425 0.398 - 5CAP H77 179 3.495 2.442 0.441 - 5CAP H78 180 3.591 2.332 0.548 - 5CAP H79 181 3.536 2.281 0.388 - 6CAP C90 182 3.998 4.252 0.294 - 6CAP C91 183 3.919 4.221 0.422 - 6CAP C92 184 3.884 4.356 0.488 - 6CAP C93 185 4.010 4.141 0.515 - 6CAP O10 186 3.790 4.159 0.391 - 6CAP C94 187 3.772 4.053 0.304 - 6CAP O11 188 3.864 3.985 0.260 - 6CAP H80 189 4.021 4.158 0.245 - 6CAP H81 190 4.091 4.304 0.317 - 6CAP H82 191 3.931 4.308 0.228 - 6CAP H83 192 3.817 4.343 0.572 - 6CAP H84 193 3.827 4.419 0.418 - 6CAP H85 194 3.976 4.399 0.527 - 6CAP H86 195 3.963 4.116 0.611 - 6CAP H87 196 4.047 4.052 0.464 - 6CAP H88 197 4.100 4.195 0.547 - 4.34819 4.34819 4.34819 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120000.0 - 197 - 1TET C1 1 4.453 3.319 0.463 - 1TET O1 2 4.571 3.313 0.505 - 1TET C2 3 4.378 3.190 0.445 - 1TET C3 4 4.447 3.063 0.454 - 1TET C4 5 4.376 2.944 0.439 - 1TET C5 6 4.242 2.941 0.399 - 1TET C6 7 4.175 2.812 0.373 - 1TET C7 8 4.081 2.786 0.268 - 1TET C8 9 4.015 2.664 0.270 - 1TET C9 10 4.028 2.570 0.377 - 1TET O2 11 3.945 2.456 0.374 - 1TET C10 12 3.862 2.435 0.491 - 1TET C11 13 4.115 2.601 0.481 - 1TET C12 14 4.189 2.721 0.475 - 1TET C13 15 4.059 2.880 0.162 - 1TET C14 16 4.171 2.938 0.094 - 1TET C15 17 4.151 3.031 -0.009 - 1TET C16 18 4.019 3.065 -0.045 - 1TET C17 19 3.909 3.019 0.025 - 1TET C18 20 3.930 2.921 0.124 - 1TET C19 21 3.768 3.046 -0.014 - 1TET N1 22 3.769 3.135 -0.126 - 1TET C20 23 3.693 3.122 0.096 - 1TET C21 24 4.179 3.067 0.376 - 1TET C22 25 4.244 3.190 0.406 - 1TET H1 26 4.552 3.063 0.483 - 1TET H2 27 4.432 2.853 0.457 - 1TET H3 28 3.940 2.648 0.194 - 1TET H4 29 3.770 2.387 0.459 - 1TET H5 30 3.841 2.531 0.540 - 1TET H6 31 3.918 2.375 0.565 - 1TET H7 32 4.129 2.524 0.557 - 1TET H8 33 4.252 2.751 0.558 - 1TET H9 34 4.273 2.916 0.124 - 1TET H10 35 4.233 3.079 -0.059 - 1TET H11 36 4.015 3.139 -0.124 - 1TET H12 37 3.842 2.880 0.173 - 1TET H13 38 3.718 2.951 -0.028 - 1TET H14 39 3.787 3.233 -0.103 - 1TET H15 40 3.602 3.162 0.051 - 1TET H16 41 3.756 3.199 0.141 - 1TET H17 42 3.661 3.054 0.176 - 1TET H18 43 4.078 3.065 0.334 - 1TET H19 44 4.190 3.283 0.390 - 2TET C23 45 3.709 3.115 -0.250 - 2TET O3 46 3.694 3.002 -0.282 - 2TET C24 47 3.690 3.228 -0.347 - 2TET C25 48 3.618 3.206 -0.465 - 2TET C26 49 3.585 3.314 -0.546 - 2TET C27 50 3.637 3.448 -0.524 - 2TET C28 51 3.598 3.558 -0.618 - 2TET C29 52 3.691 3.648 -0.681 - 2TET C30 53 3.648 3.757 -0.760 - 2TET C31 54 3.508 3.774 -0.778 - 2TET O4 55 3.459 3.874 -0.853 - 2TET C32 56 3.537 3.932 -0.957 - 2TET C33 57 3.415 3.693 -0.711 - 2TET C34 58 3.462 3.590 -0.638 - 2TET C35 59 3.841 3.630 -0.680 - 2TET C36 60 3.897 3.507 -0.718 - 2TET C37 61 4.031 3.490 -0.738 - 2TET C38 62 4.120 3.597 -0.703 - 2TET C39 63 4.071 3.715 -0.653 - 2TET C40 64 3.930 3.735 -0.644 - 2TET C41 65 4.177 3.826 -0.626 - 2TET N2 66 4.189 3.841 -0.481 - 2TET C42 67 4.140 3.962 -0.684 - 2TET C43 68 3.700 3.466 -0.403 - 2TET C44 69 3.732 3.356 -0.315 - 2TET H20 70 3.581 3.105 -0.484 - 2TET H21 71 3.530 3.286 -0.635 - 2TET H22 72 3.721 3.824 -0.802 - 2TET H23 73 3.585 3.857 -1.021 - 2TET H24 74 3.618 3.995 -0.919 - 2TET H25 75 3.472 3.988 -1.025 - 2TET H26 76 3.310 3.717 -0.717 - 2TET H27 77 3.379 3.532 -0.597 - 2TET H28 78 3.829 3.425 -0.738 - 2TET H29 79 4.084 3.405 -0.779 - 2TET H30 80 4.227 3.583 -0.708 - 2TET H31 81 3.888 3.832 -0.619 - 2TET H32 82 4.276 3.792 -0.660 - 2TET H33 83 4.099 3.845 -0.435 - 2TET H34 84 4.214 4.036 -0.656 - 2TET H35 85 4.047 4.001 -0.640 - 2TET H36 86 4.123 3.953 -0.792 - 2TET H37 87 3.726 3.568 -0.379 - 2TET H38 88 3.794 3.381 -0.229 - 3TET C45 89 4.302 3.858 -0.404 - 3TET O5 90 4.411 3.854 -0.459 - 3TET C46 91 4.292 3.884 -0.259 - 3TET C47 92 4.412 3.926 -0.196 - 3TET C48 93 4.408 3.955 -0.060 - 3TET C49 94 4.292 3.938 0.014 - 3TET C50 95 4.290 3.966 0.154 - 3TET C51 96 4.260 3.870 0.249 - 3TET C52 97 4.249 3.908 0.383 - 3TET C53 98 4.260 4.034 0.424 - 3TET O6 99 4.247 4.065 0.560 - 3TET C54 100 4.266 4.192 0.603 - 3TET C55 101 4.283 4.136 0.324 - 3TET C56 102 4.302 4.102 0.186 - 3TET C57 103 4.245 3.731 0.214 - 3TET C58 104 4.352 3.656 0.156 - 3TET C59 105 4.328 3.524 0.123 - 3TET C60 106 4.199 3.471 0.131 - 3TET C61 107 4.093 3.543 0.180 - 3TET C62 108 4.119 3.674 0.226 - 3TET C63 109 3.957 3.476 0.190 - 3TET N3 110 3.854 3.571 0.138 - 3TET C64 111 3.919 3.456 0.339 - 3TET C65 112 4.175 3.887 -0.050 - 3TET C66 113 4.176 3.863 -0.188 - 3TET H39 114 4.506 3.928 -0.250 - 3TET H40 115 4.498 3.994 -0.013 - 3TET H41 116 4.235 3.830 0.457 - 3TET H42 117 4.355 4.237 0.559 - 3TET H43 118 4.295 4.193 0.708 - 3TET H44 119 4.183 4.259 0.581 - 3TET H45 120 4.272 4.242 0.347 - 3TET H46 121 4.308 4.176 0.108 - 3TET H47 122 4.451 3.697 0.137 - 3TET H48 123 4.415 3.467 0.091 - 3TET H49 124 4.183 3.369 0.099 - 3TET H50 125 4.040 3.734 0.271 - 3TET H51 126 3.952 3.379 0.138 - 3TET H52 127 3.854 3.670 0.161 - 3TET H53 128 3.991 3.389 0.388 - 3TET H54 129 3.819 3.414 0.347 - 3TET H55 130 3.920 3.551 0.394 - 3TET H56 131 4.081 3.878 0.004 - 3TET H57 132 4.095 3.816 -0.242 - 4TET C67 133 3.776 3.529 0.037 - 4TET O7 134 3.758 3.411 0.018 - 4TET C68 135 3.710 3.631 -0.050 - 4TET C69 136 3.596 3.601 -0.122 - 4TET C70 137 3.527 3.698 -0.194 - 4TET C71 138 3.570 3.834 -0.201 - 4TET C72 139 3.500 3.933 -0.291 - 4TET C73 140 3.453 4.057 -0.241 - 4TET C74 141 3.389 4.147 -0.330 - 4TET C75 142 3.371 4.118 -0.468 - 4TET O8 143 3.318 4.214 -0.551 - 4TET C76 144 3.302 4.189 -0.689 - 4TET C77 145 3.417 3.995 -0.513 - 4TET C78 146 3.482 3.905 -0.430 - 4TET C79 147 3.477 4.107 -0.102 - 4TET C80 148 3.530 4.234 -0.083 - 4TET C81 149 3.585 4.269 0.041 - 4TET C82 150 3.565 4.194 0.156 - 4TET C83 151 3.497 4.072 0.141 - 4TET C84 152 3.450 4.031 0.011 - 4TET C85 153 3.483 3.973 0.258 - 4TET N4 154 3.590 3.871 0.252 - 4TET C86 155 3.350 3.897 0.261 - 4TET C87 156 3.684 3.868 -0.129 - 4TET C88 157 3.756 3.764 -0.053 - 4TET H58 158 3.561 3.498 -0.126 - 4TET H59 159 3.436 3.661 -0.241 - 4TET H60 160 3.344 4.237 -0.288 - 4TET H61 161 3.395 4.156 -0.738 - 4TET H62 162 3.263 4.279 -0.738 - 4TET H63 163 3.233 4.105 -0.704 - 4TET H64 164 3.392 3.967 -0.615 - 4TET H65 165 3.524 3.810 -0.461 - 4TET H66 166 3.548 4.293 -0.173 - 4TET H67 167 3.647 4.357 0.049 - 4TET H68 168 3.599 4.230 0.253 - 4TET H69 169 3.405 3.934 -0.007 - 4TET H70 170 3.491 4.030 0.350 - 4TET H71 171 3.595 3.815 0.166 - 4TET H72 172 3.332 3.862 0.363 - 4TET H73 173 3.353 3.808 0.198 - 4TET H74 174 3.271 3.963 0.229 - 4TET H75 175 3.719 3.970 -0.139 - 4TET H76 176 3.836 3.788 0.016 - 5CAP C89 177 4.463 3.553 0.456 - 5CAP O9 178 4.381 3.434 0.453 - 5CAP H77 179 4.536 3.551 0.374 - 5CAP H78 180 4.514 3.557 0.553 - 5CAP H79 181 4.402 3.642 0.440 - 6CAP C90 182 3.868 4.141 0.386 - 6CAP C91 183 3.805 4.048 0.491 - 6CAP C92 184 3.739 4.139 0.601 - 6CAP C93 185 3.907 3.951 0.554 - 6CAP O10 186 3.698 3.965 0.436 - 6CAP C94 187 3.710 3.890 0.321 - 6CAP O11 188 3.812 3.840 0.268 - 6CAP H80 189 3.805 4.223 0.351 - 6CAP H81 190 3.883 4.083 0.295 - 6CAP H82 191 3.957 4.190 0.427 - 6CAP H83 192 3.689 4.074 0.674 - 6CAP H84 193 3.668 4.203 0.549 - 6CAP H85 194 3.819 4.196 0.648 - 6CAP H86 195 3.852 3.888 0.624 - 6CAP H87 196 3.955 3.888 0.480 - 6CAP H88 197 3.985 3.996 0.616 - 4.34365 4.34365 4.34365 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 122000.0 - 197 - 1TET C1 1 4.363 2.427 0.627 - 1TET O1 2 4.430 2.325 0.630 - 1TET C2 3 4.285 2.458 0.510 - 1TET C3 4 4.300 2.391 0.387 - 1TET C4 5 4.213 2.416 0.285 - 1TET C5 6 4.107 2.505 0.288 - 1TET C6 7 4.010 2.510 0.175 - 1TET C7 8 3.946 2.629 0.129 - 1TET C8 9 3.846 2.610 0.027 - 1TET C9 10 3.817 2.487 -0.031 - 1TET O2 11 3.716 2.484 -0.131 - 1TET C10 12 3.680 2.356 -0.182 - 1TET C11 13 3.895 2.378 0.003 - 1TET C12 14 3.984 2.386 0.110 - 1TET C13 15 3.997 2.765 0.160 - 1TET C14 16 4.130 2.803 0.147 - 1TET C15 17 4.171 2.934 0.178 - 1TET C16 18 4.078 3.032 0.190 - 1TET C17 19 3.943 3.004 0.202 - 1TET C18 20 3.908 2.870 0.194 - 1TET C19 21 3.846 3.118 0.231 - 1TET N1 22 3.824 3.198 0.107 - 1TET C20 23 3.901 3.216 0.337 - 1TET C21 24 4.090 2.574 0.409 - 1TET C22 25 4.172 2.552 0.519 - 1TET H1 26 4.376 2.314 0.379 - 1TET H2 27 4.221 2.356 0.195 - 1TET H3 28 3.795 2.691 -0.023 - 1TET H4 29 3.577 2.374 -0.215 - 1TET H5 30 3.675 2.274 -0.111 - 1TET H6 31 3.745 2.332 -0.266 - 1TET H7 32 3.884 2.286 -0.053 - 1TET H8 33 4.030 2.294 0.141 - 1TET H9 34 4.208 2.729 0.134 - 1TET H10 35 4.275 2.965 0.181 - 1TET H11 36 4.123 3.130 0.205 - 1TET H12 37 3.802 2.846 0.198 - 1TET H13 38 3.752 3.076 0.269 - 1TET H14 39 3.902 3.252 0.069 - 1TET H15 40 3.960 3.170 0.417 - 1TET H16 41 3.822 3.268 0.391 - 1TET H17 42 3.963 3.291 0.286 - 1TET H18 43 4.005 2.639 0.421 - 1TET H19 44 4.147 2.606 0.609 - 2TET C23 45 3.739 3.160 0.009 - 2TET O3 46 3.669 3.059 0.027 - 2TET C24 47 3.723 3.237 -0.116 - 2TET C25 48 3.799 3.355 -0.141 - 2TET C26 49 3.780 3.429 -0.257 - 2TET C27 50 3.685 3.393 -0.353 - 2TET C28 51 3.657 3.481 -0.467 - 2TET C29 52 3.762 3.549 -0.541 - 2TET C30 53 3.719 3.631 -0.648 - 2TET C31 54 3.579 3.646 -0.674 - 2TET O4 55 3.534 3.723 -0.781 - 2TET C32 56 3.623 3.795 -0.861 - 2TET C33 57 3.477 3.596 -0.592 - 2TET C34 58 3.521 3.509 -0.495 - 2TET C35 59 3.906 3.522 -0.522 - 2TET C36 60 3.951 3.390 -0.525 - 2TET C37 61 4.082 3.358 -0.534 - 2TET C38 62 4.180 3.463 -0.541 - 2TET C39 63 4.139 3.599 -0.535 - 2TET C40 64 4.005 3.632 -0.520 - 2TET C41 65 4.240 3.706 -0.556 - 2TET N2 66 4.259 3.793 -0.438 - 2TET C42 67 4.207 3.801 -0.670 - 2TET C43 68 3.608 3.284 -0.325 - 2TET C44 69 3.619 3.205 -0.210 - 2TET H20 70 3.872 3.396 -0.073 - 2TET H21 71 3.839 3.519 -0.267 - 2TET H22 72 3.789 3.682 -0.715 - 2TET H23 73 3.685 3.739 -0.931 - 2TET H24 74 3.694 3.850 -0.798 - 2TET H25 75 3.570 3.865 -0.928 - 2TET H26 76 3.372 3.610 -0.613 - 2TET H27 77 3.445 3.470 -0.428 - 2TET H28 78 3.886 3.305 -0.540 - 2TET H29 79 4.106 3.253 -0.537 - 2TET H30 80 4.284 3.434 -0.539 - 2TET H31 81 3.969 3.734 -0.515 - 2TET H32 82 4.333 3.653 -0.579 - 2TET H33 83 4.177 3.816 -0.382 - 2TET H34 84 4.124 3.872 -0.658 - 2TET H35 85 4.179 3.742 -0.760 - 2TET H36 86 4.297 3.855 -0.701 - 2TET H37 87 3.534 3.253 -0.397 - 2TET H38 88 3.566 3.111 -0.198 - 3TET C45 89 4.382 3.827 -0.384 - 3TET O5 90 4.483 3.792 -0.446 - 3TET C46 91 4.394 3.921 -0.274 - 3TET C47 92 4.513 3.981 -0.245 - 3TET C48 93 4.523 4.075 -0.142 - 3TET C49 94 4.410 4.098 -0.060 - 3TET C50 95 4.411 4.196 0.052 - 3TET C51 96 4.364 4.156 0.180 - 3TET C52 97 4.360 4.261 0.276 - 3TET C53 98 4.399 4.391 0.250 - 3TET O6 99 4.391 4.485 0.349 - 3TET C54 100 4.443 4.615 0.321 - 3TET C55 101 4.453 4.421 0.120 - 3TET C56 102 4.465 4.323 0.028 - 3TET C57 103 4.332 4.018 0.217 - 3TET C58 104 4.414 3.913 0.193 - 3TET C59 105 4.384 3.782 0.232 - 3TET C60 106 4.255 3.765 0.287 - 3TET C61 107 4.163 3.865 0.298 - 3TET C62 108 4.205 3.997 0.270 - 3TET C63 109 4.024 3.831 0.332 - 3TET N3 110 3.934 3.878 0.232 - 3TET C64 111 3.994 3.887 0.470 - 3TET C65 112 4.288 4.035 -0.087 - 3TET C66 113 4.275 3.949 -0.195 - 3TET H39 114 4.604 3.958 -0.301 - 3TET H40 115 4.616 4.119 -0.108 - 3TET H41 116 4.317 4.250 0.375 - 3TET H42 117 4.401 4.667 0.235 - 3TET H43 118 4.549 4.609 0.294 - 3TET H44 119 4.443 4.677 0.410 - 3TET H45 120 4.478 4.524 0.095 - 3TET H46 121 4.506 4.337 -0.071 - 3TET H47 122 4.511 3.932 0.149 - 3TET H48 123 4.447 3.694 0.223 - 3TET H49 124 4.230 3.661 0.311 - 3TET H50 125 4.140 4.081 0.289 - 3TET H51 126 4.005 3.725 0.337 - 3TET H52 127 3.867 3.949 0.261 - 3TET H53 128 4.075 3.861 0.537 - 3TET H54 129 3.907 3.838 0.514 - 3TET H55 130 3.979 3.996 0.468 - 3TET H56 131 4.203 4.065 -0.024 - 3TET H57 132 4.178 3.906 -0.215 - 4TET C67 133 3.912 3.810 0.113 - 4TET O7 134 3.982 3.707 0.091 - 4TET C68 135 3.806 3.857 0.017 - 4TET C69 136 3.756 3.769 -0.087 - 4TET C70 137 3.668 3.817 -0.183 - 4TET C71 138 3.630 3.954 -0.182 - 4TET C72 139 3.547 4.004 -0.298 - 4TET C73 140 3.437 4.101 -0.291 - 4TET C74 141 3.367 4.125 -0.416 - 4TET C75 142 3.388 4.069 -0.534 - 4TET O8 143 3.301 4.098 -0.635 - 4TET C76 144 3.276 3.991 -0.730 - 4TET C77 145 3.495 3.983 -0.549 - 4TET C78 146 3.571 3.948 -0.427 - 4TET C79 147 3.393 4.165 -0.170 - 4TET C80 148 3.370 4.303 -0.170 - 4TET C81 149 3.337 4.367 -0.050 - 4TET C82 150 3.325 4.297 0.069 - 4TET C83 151 3.338 4.158 0.071 - 4TET C84 152 3.376 4.097 -0.050 - 4TET C85 153 3.315 4.081 0.199 - 4TET N4 154 3.453 4.036 0.232 - 4TET C86 155 3.224 3.957 0.187 - 4TET C87 156 3.687 4.036 -0.083 - 4TET C88 157 3.777 3.995 0.011 - 4TET H58 158 3.784 3.664 -0.080 - 4TET H59 159 3.638 3.735 -0.248 - 4TET H60 160 3.284 4.195 -0.422 - 4TET H61 161 3.229 3.903 -0.683 - 4TET H62 162 3.362 3.963 -0.791 - 4TET H63 163 3.199 4.025 -0.800 - 4TET H64 164 3.529 3.936 -0.641 - 4TET H65 165 3.649 3.874 -0.444 - 4TET H66 166 3.366 4.347 -0.268 - 4TET H67 167 3.310 4.472 -0.056 - 4TET H68 168 3.291 4.352 0.156 - 4TET H69 169 3.384 3.989 -0.054 - 4TET H70 170 3.275 4.148 0.276 - 4TET H71 171 3.493 3.962 0.175 - 4TET H72 172 3.134 3.988 0.133 - 4TET H73 173 3.188 3.921 0.283 - 4TET H74 174 3.272 3.874 0.135 - 4TET H75 175 3.658 4.141 -0.087 - 4TET H76 176 3.826 4.055 0.087 - 5CAP C89 177 4.450 2.509 0.829 - 5CAP O9 178 4.342 2.511 0.732 - 5CAP H77 179 4.469 2.412 0.878 - 5CAP H78 180 4.431 2.584 0.907 - 5CAP H79 181 4.542 2.548 0.785 - 6CAP C90 182 3.746 4.289 0.430 - 6CAP C91 183 3.626 4.331 0.339 - 6CAP C92 184 3.681 4.371 0.201 - 6CAP C93 185 3.554 4.451 0.397 - 6CAP O10 186 3.523 4.235 0.324 - 6CAP C94 187 3.550 4.110 0.284 - 6CAP O11 188 3.663 4.056 0.290 - 6CAP H80 189 3.814 4.225 0.372 - 6CAP H81 190 3.717 4.237 0.522 - 6CAP H82 191 3.796 4.379 0.468 - 6CAP H83 192 3.758 4.303 0.162 - 6CAP H84 193 3.734 4.466 0.217 - 6CAP H85 194 3.595 4.384 0.134 - 6CAP H86 195 3.543 4.435 0.505 - 6CAP H87 196 3.609 4.545 0.387 - 6CAP H88 197 3.452 4.470 0.362 - 4.35657 4.35657 4.35657 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130000.0 - 197 - 1TET C1 1 4.330 2.972 0.758 - 1TET O1 2 4.444 3.010 0.765 - 1TET C2 3 4.280 2.912 0.628 - 1TET C3 4 4.364 2.867 0.527 - 1TET C4 5 4.317 2.801 0.413 - 1TET C5 6 4.178 2.784 0.405 - 1TET C6 7 4.133 2.708 0.296 - 1TET C7 8 4.056 2.761 0.189 - 1TET C8 9 4.022 2.670 0.094 - 1TET C9 10 4.051 2.543 0.094 - 1TET O2 11 4.007 2.468 -0.013 - 1TET C10 12 4.022 2.326 -0.008 - 1TET C11 13 4.130 2.488 0.192 - 1TET C12 14 4.177 2.570 0.298 - 1TET C13 15 4.020 2.902 0.174 - 1TET C14 16 4.115 3.004 0.201 - 1TET C15 17 4.094 3.137 0.175 - 1TET C16 18 3.970 3.174 0.126 - 1TET C17 19 3.861 3.081 0.109 - 1TET C18 20 3.887 2.944 0.124 - 1TET C19 21 3.731 3.130 0.052 - 1TET N1 22 3.740 3.223 -0.063 - 1TET C20 23 3.656 3.199 0.164 - 1TET C21 24 4.087 2.846 0.492 - 1TET C22 25 4.139 2.905 0.608 - 1TET H1 26 4.471 2.888 0.532 - 1TET H2 27 4.396 2.775 0.344 - 1TET H3 28 3.966 2.702 0.006 - 1TET H4 29 3.976 2.280 -0.096 - 1TET H5 30 3.978 2.284 0.082 - 1TET H6 31 4.129 2.302 -0.003 - 1TET H7 32 4.162 2.384 0.195 - 1TET H8 33 4.251 2.534 0.369 - 1TET H9 34 4.207 2.981 0.252 - 1TET H10 35 4.174 3.209 0.187 - 1TET H11 36 3.954 3.279 0.107 - 1TET H12 37 3.810 2.872 0.108 - 1TET H13 38 3.681 3.037 0.022 - 1TET H14 39 3.777 3.316 -0.046 - 1TET H15 40 3.563 3.239 0.126 - 1TET H16 41 3.704 3.293 0.193 - 1TET H17 42 3.635 3.127 0.245 - 1TET H18 43 3.980 2.840 0.475 - 1TET H19 44 4.058 2.941 0.672 - 2TET C23 45 3.695 3.192 -0.193 - 2TET O3 46 3.644 3.087 -0.213 - 2TET C24 47 3.693 3.290 -0.305 - 2TET C25 48 3.778 3.398 -0.306 - 2TET C26 49 3.771 3.492 -0.413 - 2TET C27 50 3.677 3.482 -0.521 - 2TET C28 51 3.668 3.582 -0.626 - 2TET C29 52 3.782 3.631 -0.691 - 2TET C30 53 3.766 3.720 -0.798 - 2TET C31 54 3.638 3.773 -0.834 - 2TET O4 55 3.643 3.839 -0.955 - 2TET C32 56 3.525 3.835 -1.034 - 2TET C33 57 3.531 3.736 -0.757 - 2TET C34 58 3.542 3.635 -0.658 - 2TET C35 59 3.915 3.572 -0.675 - 2TET C36 60 3.924 3.430 -0.675 - 2TET C37 61 4.045 3.367 -0.639 - 2TET C38 62 4.159 3.444 -0.616 - 2TET C39 63 4.157 3.583 -0.628 - 2TET C40 64 4.029 3.647 -0.656 - 2TET C41 65 4.290 3.659 -0.631 - 2TET N2 66 4.277 3.749 -0.517 - 2TET C42 67 4.306 3.731 -0.764 - 2TET C43 68 3.589 3.374 -0.518 - 2TET C44 69 3.596 3.285 -0.408 - 2TET H20 70 3.859 3.405 -0.235 - 2TET H21 71 3.841 3.574 -0.409 - 2TET H22 72 3.852 3.745 -0.860 - 2TET H23 73 3.458 3.918 -1.008 - 2TET H24 74 3.464 3.745 -1.017 - 2TET H25 75 3.540 3.830 -1.142 - 2TET H26 76 3.432 3.775 -0.781 - 2TET H27 77 3.457 3.613 -0.594 - 2TET H28 78 3.841 3.367 -0.703 - 2TET H29 79 4.048 3.259 -0.627 - 2TET H30 80 4.248 3.385 -0.595 - 2TET H31 81 4.032 3.756 -0.657 - 2TET H32 82 4.374 3.592 -0.610 - 2TET H33 83 4.194 3.743 -0.457 - 2TET H34 84 4.230 3.809 -0.766 - 2TET H35 85 4.285 3.660 -0.846 - 2TET H36 86 4.407 3.771 -0.779 - 2TET H37 87 3.508 3.365 -0.590 - 2TET H38 88 3.521 3.206 -0.400 - 3TET C45 89 4.383 3.819 -0.465 - 3TET O5 90 4.491 3.823 -0.522 - 3TET C46 91 4.368 3.888 -0.335 - 3TET C47 92 4.245 3.888 -0.271 - 3TET C48 93 4.236 3.945 -0.146 - 3TET C49 94 4.342 4.012 -0.085 - 3TET C50 95 4.328 4.072 0.045 - 3TET C51 96 4.268 4.003 0.153 - 3TET C52 97 4.252 4.082 0.270 - 3TET C53 98 4.291 4.221 0.277 - 3TET O6 99 4.254 4.285 0.390 - 3TET C54 100 4.328 4.406 0.425 - 3TET C55 101 4.358 4.277 0.174 - 3TET C56 102 4.376 4.205 0.059 - 3TET C57 103 4.236 3.863 0.158 - 3TET C58 104 4.331 3.770 0.116 - 3TET C59 105 4.300 3.637 0.111 - 3TET C60 106 4.185 3.589 0.163 - 3TET C61 107 4.087 3.675 0.216 - 3TET C62 108 4.112 3.813 0.211 - 3TET C63 109 3.963 3.603 0.272 - 3TET N3 110 3.849 3.642 0.196 - 3TET C64 111 3.937 3.641 0.407 - 3TET C65 112 4.468 4.017 -0.149 - 3TET C66 113 4.487 3.954 -0.277 - 3TET H39 114 4.153 3.852 -0.314 - 3TET H40 115 4.142 3.944 -0.092 - 3TET H41 116 4.217 4.041 0.364 - 3TET H42 117 4.285 4.451 0.515 - 3TET H43 118 4.315 4.475 0.342 - 3TET H44 119 4.435 4.387 0.440 - 3TET H45 120 4.396 4.379 0.170 - 3TET H46 121 4.417 4.261 -0.025 - 3TET H47 122 4.428 3.802 0.081 - 3TET H48 123 4.381 3.576 0.073 - 3TET H49 124 4.167 3.481 0.163 - 3TET H50 125 4.032 3.878 0.242 - 3TET H51 126 3.974 3.495 0.271 - 3TET H52 127 3.786 3.715 0.230 - 3TET H53 128 3.837 3.614 0.442 - 3TET H54 129 3.948 3.750 0.409 - 3TET H55 130 4.019 3.602 0.469 - 3TET H56 131 4.548 4.068 -0.095 - 3TET H57 132 4.583 3.946 -0.325 - 4TET C67 133 3.808 3.589 0.072 - 4TET O7 134 3.854 3.489 0.023 - 4TET C68 135 3.731 3.678 -0.015 - 4TET C69 136 3.635 3.625 -0.102 - 4TET C70 137 3.565 3.708 -0.184 - 4TET C71 138 3.586 3.850 -0.189 - 4TET C72 139 3.505 3.939 -0.271 - 4TET C73 140 3.432 4.047 -0.222 - 4TET C74 141 3.347 4.113 -0.316 - 4TET C75 142 3.335 4.070 -0.451 - 4TET O8 143 3.257 4.134 -0.544 - 4TET C76 144 3.210 4.270 -0.532 - 4TET C77 145 3.402 3.961 -0.491 - 4TET C78 146 3.489 3.895 -0.403 - 4TET C79 147 3.439 4.110 -0.079 - 4TET C80 148 3.462 4.249 -0.061 - 4TET C81 149 3.459 4.310 0.066 - 4TET C82 150 3.432 4.229 0.177 - 4TET C83 151 3.418 4.088 0.158 - 4TET C84 152 3.422 4.033 0.036 - 4TET C85 153 3.411 4.006 0.283 - 4TET N4 154 3.531 3.919 0.287 - 4TET C86 155 3.276 3.930 0.297 - 4TET C87 156 3.678 3.903 -0.103 - 4TET C88 157 3.755 3.822 -0.010 - 4TET H58 158 3.618 3.518 -0.099 - 4TET H59 159 3.497 3.662 -0.256 - 4TET H60 160 3.304 4.205 -0.281 - 4TET H61 161 3.183 4.305 -0.632 - 4TET H62 162 3.283 4.344 -0.498 - 4TET H63 163 3.123 4.280 -0.466 - 4TET H64 164 3.377 3.913 -0.585 - 4TET H65 165 3.527 3.802 -0.444 - 4TET H66 166 3.467 4.316 -0.147 - 4TET H67 167 3.479 4.416 0.069 - 4TET H68 168 3.430 4.266 0.279 - 4TET H69 169 3.410 3.927 0.012 - 4TET H70 170 3.409 4.064 0.376 - 4TET H71 171 3.545 3.851 0.212 - 4TET H72 172 3.269 3.841 0.234 - 4TET H73 173 3.191 3.993 0.270 - 4TET H74 174 3.263 3.902 0.402 - 4TET H75 175 3.699 4.009 -0.104 - 4TET H76 176 3.818 3.872 0.064 - 5CAP C89 177 4.289 3.044 0.983 - 5CAP O9 178 4.234 3.006 0.854 - 5CAP H77 179 4.319 3.149 0.985 - 5CAP H78 180 4.373 2.984 1.018 - 5CAP H79 181 4.210 3.025 1.057 - 6CAP C90 182 3.858 4.191 0.343 - 6CAP C91 183 3.779 4.129 0.462 - 6CAP C92 184 3.742 4.239 0.557 - 6CAP C93 185 3.873 4.032 0.536 - 6CAP O10 186 3.650 4.067 0.427 - 6CAP C94 187 3.649 3.964 0.343 - 6CAP O11 188 3.740 3.885 0.319 - 6CAP H80 189 3.801 4.259 0.280 - 6CAP H81 190 3.896 4.120 0.270 - 6CAP H82 191 3.938 4.253 0.385 - 6CAP H83 192 3.830 4.285 0.601 - 6CAP H84 193 3.681 4.204 0.640 - 6CAP H85 194 3.687 4.315 0.501 - 6CAP H86 195 3.958 4.084 0.580 - 6CAP H87 196 3.811 3.995 0.617 - 6CAP H88 197 3.910 3.946 0.478 - 4.35212 4.35212 4.35212 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132000.0 - 197 - 1TET C1 1 4.468 2.723 0.590 - 1TET O1 2 4.589 2.708 0.568 - 1TET C2 3 4.372 2.711 0.479 - 1TET C3 4 4.411 2.659 0.351 - 1TET C4 5 4.309 2.640 0.252 - 1TET C5 6 4.171 2.677 0.275 - 1TET C6 7 4.074 2.655 0.166 - 1TET C7 8 4.001 2.761 0.112 - 1TET C8 9 3.904 2.727 0.014 - 1TET C9 10 3.881 2.604 -0.036 - 1TET O2 11 3.773 2.591 -0.125 - 1TET C10 12 3.748 2.460 -0.169 - 1TET C11 13 3.962 2.501 0.014 - 1TET C12 14 4.059 2.529 0.115 - 1TET C13 15 4.013 2.900 0.159 - 1TET C14 16 4.133 2.973 0.155 - 1TET C15 17 4.139 3.112 0.182 - 1TET C16 18 4.023 3.180 0.213 - 1TET C17 19 3.899 3.109 0.211 - 1TET C18 20 3.897 2.974 0.177 - 1TET C19 21 3.763 3.182 0.234 - 1TET N1 22 3.723 3.245 0.110 - 1TET C20 23 3.768 3.281 0.352 - 1TET C21 24 4.139 2.732 0.396 - 1TET C22 25 4.233 2.747 0.498 - 1TET H1 26 4.513 2.632 0.329 - 1TET H2 27 4.339 2.598 0.157 - 1TET H3 28 3.836 2.801 -0.026 - 1TET H4 29 3.714 2.395 -0.088 - 1TET H5 30 3.833 2.408 -0.215 - 1TET H6 31 3.666 2.463 -0.242 - 1TET H7 32 3.947 2.398 -0.016 - 1TET H8 33 4.116 2.449 0.162 - 1TET H9 34 4.221 2.923 0.120 - 1TET H10 35 4.226 3.174 0.168 - 1TET H11 36 4.022 3.289 0.221 - 1TET H12 37 3.803 2.918 0.178 - 1TET H13 38 3.685 3.107 0.247 - 1TET H14 39 3.724 3.347 0.113 - 1TET H15 40 3.771 3.221 0.443 - 1TET H16 41 3.672 3.332 0.357 - 1TET H17 42 3.848 3.353 0.338 - 1TET H18 43 4.036 2.768 0.403 - 1TET H19 44 4.188 2.790 0.587 - 2TET C23 45 3.677 3.177 -0.004 - 2TET O3 46 3.645 3.059 0.008 - 2TET C24 47 3.686 3.246 -0.132 - 2TET C25 48 3.757 3.366 -0.142 - 2TET C26 49 3.758 3.448 -0.262 - 2TET C27 50 3.676 3.400 -0.375 - 2TET C28 51 3.653 3.469 -0.503 - 2TET C29 52 3.755 3.541 -0.573 - 2TET C30 53 3.723 3.617 -0.681 - 2TET C31 54 3.600 3.618 -0.733 - 2TET O4 55 3.587 3.702 -0.841 - 2TET C32 56 3.469 3.711 -0.920 - 2TET C33 57 3.500 3.546 -0.671 - 2TET C34 58 3.523 3.467 -0.562 - 2TET C35 59 3.902 3.522 -0.548 - 2TET C36 60 3.946 3.393 -0.520 - 2TET C37 61 4.084 3.372 -0.503 - 2TET C38 62 4.179 3.479 -0.529 - 2TET C39 63 4.134 3.613 -0.535 - 2TET C40 64 3.994 3.633 -0.549 - 2TET C41 65 4.226 3.734 -0.550 - 2TET N2 66 4.205 3.836 -0.456 - 2TET C42 67 4.214 3.799 -0.698 - 2TET C43 68 3.618 3.275 -0.363 - 2TET C44 69 3.625 3.197 -0.245 - 2TET H20 70 3.810 3.405 -0.055 - 2TET H21 71 3.797 3.548 -0.268 - 2TET H22 72 3.801 3.677 -0.727 - 2TET H23 73 3.495 3.769 -1.009 - 2TET H24 74 3.383 3.766 -0.879 - 2TET H25 75 3.430 3.613 -0.948 - 2TET H26 76 3.402 3.540 -0.718 - 2TET H27 77 3.442 3.413 -0.515 - 2TET H28 78 3.880 3.307 -0.512 - 2TET H29 79 4.129 3.272 -0.493 - 2TET H30 80 4.286 3.459 -0.528 - 2TET H31 81 3.971 3.735 -0.575 - 2TET H32 82 4.325 3.689 -0.538 - 2TET H33 83 4.123 3.829 -0.394 - 2TET H34 84 4.137 3.744 -0.754 - 2TET H35 85 4.307 3.777 -0.750 - 2TET H36 86 4.191 3.905 -0.701 - 2TET H37 87 3.569 3.222 -0.443 - 2TET H38 88 3.582 3.097 -0.249 - 3TET C45 89 4.303 3.911 -0.409 - 3TET O5 90 4.404 3.937 -0.478 - 3TET C46 91 4.305 3.959 -0.266 - 3TET C47 92 4.189 3.943 -0.186 - 3TET C48 93 4.183 3.996 -0.058 - 3TET C49 94 4.290 4.074 -0.013 - 3TET C50 95 4.291 4.129 0.123 - 3TET C51 96 4.255 4.052 0.234 - 3TET C52 97 4.254 4.115 0.358 - 3TET C53 98 4.285 4.252 0.382 - 3TET O6 99 4.292 4.322 0.501 - 3TET C54 100 4.246 4.255 0.618 - 3TET C55 101 4.319 4.324 0.270 - 3TET C56 102 4.325 4.262 0.144 - 3TET C57 103 4.243 3.907 0.229 - 3TET C58 104 4.333 3.825 0.162 - 3TET C59 105 4.308 3.686 0.149 - 3TET C60 106 4.191 3.634 0.206 - 3TET C61 107 4.099 3.713 0.272 - 3TET C62 108 4.126 3.850 0.279 - 3TET C63 109 3.957 3.660 0.315 - 3TET N3 110 3.860 3.725 0.221 - 3TET C64 111 3.933 3.685 0.462 - 3TET C65 112 4.401 4.099 -0.093 - 3TET C66 113 4.410 4.042 -0.225 - 3TET H39 114 4.106 3.882 -0.220 - 3TET H40 115 4.090 3.986 -0.001 - 3TET H41 116 4.220 4.062 0.446 - 3TET H42 117 4.236 4.316 0.710 - 3TET H43 118 4.317 4.173 0.635 - 3TET H44 119 4.150 4.208 0.604 - 3TET H45 120 4.344 4.428 0.285 - 3TET H46 121 4.351 4.317 0.054 - 3TET H47 122 4.421 3.856 0.108 - 3TET H48 123 4.380 3.619 0.103 - 3TET H49 124 4.173 3.529 0.181 - 3TET H50 125 4.051 3.912 0.326 - 3TET H51 126 3.954 3.550 0.308 - 3TET H52 127 3.868 3.825 0.204 - 3TET H53 128 3.950 3.788 0.492 - 3TET H54 129 4.010 3.627 0.515 - 3TET H55 130 3.829 3.661 0.486 - 3TET H56 131 4.489 4.156 -0.065 - 3TET H57 132 4.499 4.062 -0.284 - 4TET C67 133 3.762 3.663 0.149 - 4TET O7 134 3.747 3.542 0.162 - 4TET C68 135 3.701 3.728 0.027 - 4TET C69 136 3.606 3.656 -0.051 - 4TET C70 137 3.546 3.706 -0.163 - 4TET C71 138 3.579 3.838 -0.202 - 4TET C72 139 3.508 3.896 -0.316 - 4TET C73 140 3.466 4.032 -0.319 - 4TET C74 141 3.418 4.083 -0.440 - 4TET C75 142 3.411 4.012 -0.555 - 4TET O8 143 3.367 4.081 -0.661 - 4TET C76 144 3.421 4.043 -0.791 - 4TET C77 145 3.463 3.884 -0.558 - 4TET C78 146 3.503 3.825 -0.436 - 4TET C79 147 3.481 4.125 -0.204 - 4TET C80 148 3.532 4.251 -0.230 - 4TET C81 149 3.546 4.345 -0.127 - 4TET C82 150 3.518 4.309 0.004 - 4TET C83 151 3.473 4.179 0.038 - 4TET C84 152 3.450 4.086 -0.069 - 4TET C85 153 3.451 4.147 0.184 - 4TET N4 154 3.550 4.048 0.222 - 4TET C86 155 3.311 4.093 0.210 - 4TET C87 156 3.680 3.909 -0.125 - 4TET C88 157 3.738 3.853 -0.010 - 4TET H58 158 3.575 3.560 -0.011 - 4TET H59 159 3.473 3.647 -0.216 - 4TET H60 160 3.373 4.182 -0.435 - 4TET H61 161 3.524 4.010 -0.778 - 4TET H62 162 3.424 4.130 -0.857 - 4TET H63 163 3.354 3.969 -0.836 - 4TET H64 164 3.473 3.823 -0.647 - 4TET H65 165 3.534 3.721 -0.445 - 4TET H66 166 3.547 4.289 -0.330 - 4TET H67 167 3.575 4.449 -0.146 - 4TET H68 168 3.543 4.383 0.079 - 4TET H69 169 3.412 3.988 -0.040 - 4TET H70 170 3.460 4.237 0.246 - 4TET H71 171 3.554 3.964 0.163 - 4TET H72 172 3.232 4.153 0.164 - 4TET H73 173 3.290 4.084 0.317 - 4TET H74 174 3.300 3.992 0.167 - 4TET H75 175 3.706 4.010 -0.156 - 4TET H76 176 3.811 3.917 0.039 - 5CAP C89 177 4.496 2.821 0.798 - 5CAP O9 178 4.411 2.752 0.707 - 5CAP H77 179 4.442 2.855 0.887 - 5CAP H78 180 4.530 2.914 0.752 - 5CAP H79 181 4.580 2.759 0.830 - 6CAP C90 182 3.906 4.255 0.240 - 6CAP C91 183 3.802 4.275 0.356 - 6CAP C92 184 3.767 4.426 0.366 - 6CAP C93 185 3.855 4.221 0.486 - 6CAP O10 186 3.671 4.218 0.330 - 6CAP C94 187 3.671 4.092 0.277 - 6CAP O11 188 3.759 4.005 0.293 - 6CAP H80 189 3.975 4.339 0.225 - 6CAP H81 190 3.846 4.244 0.150 - 6CAP H82 191 3.964 4.165 0.261 - 6CAP H83 192 3.723 4.437 0.466 - 6CAP H84 193 3.696 4.449 0.287 - 6CAP H85 194 3.857 4.486 0.352 - 6CAP H86 195 3.884 4.115 0.478 - 6CAP H87 196 3.947 4.280 0.491 - 6CAP H88 197 3.786 4.231 0.570 - 4.35159 4.35159 4.35159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142000.0 - 197 - 1TET C1 1 3.896 2.817 0.738 - 1TET O1 2 3.937 2.913 0.802 - 1TET C2 3 3.964 2.796 0.608 - 1TET C3 4 4.076 2.873 0.560 - 1TET C4 5 4.133 2.855 0.437 - 1TET C5 6 4.085 2.756 0.348 - 1TET C6 7 4.157 2.723 0.224 - 1TET C7 8 4.183 2.817 0.122 - 1TET C8 9 4.261 2.780 0.012 - 1TET C9 10 4.306 2.651 -0.006 - 1TET O2 11 4.375 2.625 -0.120 - 1TET C10 12 4.404 2.491 -0.155 - 1TET C11 13 4.277 2.558 0.094 - 1TET C12 14 4.194 2.590 0.200 - 1TET C13 15 4.137 2.960 0.135 - 1TET C14 16 4.224 3.068 0.103 - 1TET C15 17 4.184 3.198 0.100 - 1TET C16 18 4.048 3.222 0.118 - 1TET C17 19 3.955 3.119 0.143 - 1TET C18 20 4.002 2.990 0.155 - 1TET C19 21 3.811 3.146 0.157 - 1TET N1 22 3.763 3.227 0.045 - 1TET C20 23 3.791 3.218 0.286 - 1TET C21 24 3.985 2.681 0.397 - 1TET C22 25 3.922 2.701 0.520 - 1TET H1 26 4.110 2.954 0.624 - 1TET H2 27 4.212 2.925 0.412 - 1TET H3 28 4.281 2.856 -0.064 - 1TET H4 29 4.477 2.445 -0.088 - 1TET H5 30 4.443 2.497 -0.257 - 1TET H6 31 4.317 2.425 -0.149 - 1TET H7 32 4.306 2.453 0.090 - 1TET H8 33 4.176 2.516 0.277 - 1TET H9 34 4.326 3.040 0.083 - 1TET H10 35 4.257 3.276 0.081 - 1TET H11 36 4.005 3.322 0.110 - 1TET H12 37 3.927 2.917 0.184 - 1TET H13 38 3.746 3.057 0.159 - 1TET H14 39 3.789 3.326 0.049 - 1TET H15 40 3.823 3.156 0.371 - 1TET H16 41 3.682 3.233 0.288 - 1TET H17 42 3.843 3.313 0.284 - 1TET H18 43 3.947 2.602 0.333 - 1TET H19 44 3.837 2.637 0.541 - 2TET C23 45 3.698 3.182 -0.073 - 2TET O3 46 3.664 3.062 -0.077 - 2TET C24 47 3.669 3.275 -0.190 - 2TET C25 48 3.728 3.401 -0.203 - 2TET C26 49 3.704 3.490 -0.315 - 2TET C27 50 3.622 3.445 -0.416 - 2TET C28 51 3.605 3.531 -0.532 - 2TET C29 52 3.710 3.567 -0.619 - 2TET C30 53 3.672 3.647 -0.726 - 2TET C31 54 3.540 3.689 -0.762 - 2TET O4 55 3.507 3.760 -0.877 - 2TET C32 56 3.572 3.714 -0.999 - 2TET C33 57 3.437 3.643 -0.679 - 2TET C34 58 3.471 3.565 -0.562 - 2TET C35 59 3.860 3.541 -0.595 - 2TET C36 60 3.910 3.410 -0.571 - 2TET C37 61 4.047 3.376 -0.565 - 2TET C38 62 4.133 3.482 -0.589 - 2TET C39 63 4.089 3.612 -0.612 - 2TET C40 64 3.952 3.638 -0.632 - 2TET C41 65 4.196 3.716 -0.627 - 2TET N2 66 4.195 3.803 -0.509 - 2TET C42 67 4.175 3.796 -0.756 - 2TET C43 68 3.575 3.315 -0.418 - 2TET C44 69 3.598 3.231 -0.307 - 2TET H20 70 3.791 3.442 -0.124 - 2TET H21 71 3.745 3.591 -0.312 - 2TET H22 72 3.747 3.676 -0.800 - 2TET H23 73 3.496 3.707 -1.077 - 2TET H24 74 3.619 3.615 -0.990 - 2TET H25 75 3.650 3.785 -1.026 - 2TET H26 76 3.334 3.668 -0.702 - 2TET H27 77 3.395 3.520 -0.497 - 2TET H28 78 3.840 3.330 -0.550 - 2TET H29 79 4.081 3.276 -0.542 - 2TET H30 80 4.240 3.464 -0.583 - 2TET H31 81 3.913 3.733 -0.665 - 2TET H32 82 4.296 3.674 -0.633 - 2TET H33 83 4.121 3.791 -0.440 - 2TET H34 84 4.093 3.867 -0.741 - 2TET H35 85 4.137 3.725 -0.829 - 2TET H36 86 4.263 3.853 -0.785 - 2TET H37 87 3.517 3.273 -0.500 - 2TET H38 88 3.562 3.128 -0.311 - 3TET C45 89 4.296 3.888 -0.472 - 3TET O5 90 4.386 3.917 -0.547 - 3TET C46 91 4.296 3.950 -0.337 - 3TET C47 92 4.418 4.004 -0.279 - 3TET C48 93 4.428 4.041 -0.143 - 3TET C49 94 4.318 4.028 -0.063 - 3TET C50 95 4.330 4.072 0.082 - 3TET C51 96 4.291 3.992 0.190 - 3TET C52 97 4.295 4.046 0.321 - 3TET C53 98 4.348 4.168 0.352 - 3TET O6 99 4.352 4.211 0.480 - 3TET C54 100 4.480 4.263 0.521 - 3TET C55 101 4.387 4.248 0.243 - 3TET C56 102 4.377 4.203 0.109 - 3TET C57 103 4.251 3.843 0.185 - 3TET C58 104 4.335 3.748 0.132 - 3TET C59 105 4.295 3.609 0.134 - 3TET C60 106 4.177 3.570 0.203 - 3TET C61 107 4.088 3.669 0.244 - 3TET C62 108 4.128 3.803 0.242 - 3TET C63 109 3.964 3.626 0.310 - 3TET N3 110 3.846 3.688 0.238 - 3TET C64 111 3.961 3.670 0.461 - 3TET C65 112 4.192 3.992 -0.120 - 3TET C66 113 4.184 3.953 -0.252 - 3TET H39 114 4.508 4.011 -0.340 - 3TET H40 115 4.525 4.064 -0.101 - 3TET H41 116 4.269 3.985 0.408 - 3TET H42 117 4.561 4.196 0.493 - 3TET H43 118 4.487 4.265 0.630 - 3TET H44 119 4.492 4.364 0.483 - 3TET H45 120 4.439 4.342 0.261 - 3TET H46 121 4.406 4.270 0.028 - 3TET H47 122 4.422 3.767 0.071 - 3TET H48 123 4.353 3.531 0.084 - 3TET H49 124 4.152 3.465 0.212 - 3TET H50 125 4.066 3.885 0.277 - 3TET H51 126 3.947 3.518 0.298 - 3TET H52 127 3.825 3.788 0.245 - 3TET H53 128 3.973 3.779 0.466 - 3TET H54 129 4.038 3.624 0.524 - 3TET H55 130 3.865 3.647 0.508 - 3TET H56 131 4.113 4.000 -0.045 - 3TET H57 132 4.083 3.926 -0.280 - 4TET C67 133 3.778 3.622 0.141 - 4TET O7 134 3.800 3.506 0.111 - 4TET C68 135 3.686 3.699 0.052 - 4TET C69 136 3.570 3.641 0.003 - 4TET C70 137 3.498 3.706 -0.097 - 4TET C71 138 3.527 3.836 -0.142 - 4TET C72 139 3.453 3.908 -0.245 - 4TET C73 140 3.421 4.049 -0.241 - 4TET C74 141 3.340 4.102 -0.348 - 4TET C75 142 3.304 4.019 -0.454 - 4TET O8 143 3.238 4.079 -0.559 - 4TET C76 144 3.278 4.050 -0.689 - 4TET C77 145 3.330 3.882 -0.452 - 4TET C78 146 3.407 3.825 -0.349 - 4TET C79 147 3.463 4.142 -0.125 - 4TET C80 148 3.522 4.267 -0.159 - 4TET C81 149 3.569 4.354 -0.058 - 4TET C82 150 3.556 4.311 0.078 - 4TET C83 151 3.497 4.188 0.110 - 4TET C84 152 3.444 4.112 0.003 - 4TET C85 153 3.489 4.140 0.257 - 4TET N4 154 3.590 4.038 0.263 - 4TET C86 155 3.355 4.077 0.301 - 4TET C87 156 3.645 3.888 -0.092 - 4TET C88 157 3.732 3.824 -0.005 - 4TET H58 158 3.530 3.544 0.034 - 4TET H59 159 3.405 3.656 -0.124 - 4TET H60 160 3.308 4.206 -0.349 - 4TET H61 161 3.354 3.971 -0.697 - 4TET H62 162 3.323 4.138 -0.737 - 4TET H63 163 3.187 4.021 -0.741 - 4TET H64 164 3.301 3.824 -0.539 - 4TET H65 165 3.436 3.720 -0.354 - 4TET H66 166 3.555 4.294 -0.259 - 4TET H67 167 3.626 4.444 -0.080 - 4TET H68 168 3.588 4.377 0.157 - 4TET H69 169 3.396 4.021 0.040 - 4TET H70 170 3.505 4.228 0.321 - 4TET H71 171 3.579 3.952 0.209 - 4TET H72 172 3.339 3.984 0.246 - 4TET H73 173 3.274 4.148 0.282 - 4TET H74 174 3.361 4.050 0.406 - 4TET H75 175 3.666 3.992 -0.117 - 4TET H76 176 3.825 3.867 0.032 - 5CAP C89 177 3.739 2.760 0.903 - 5CAP O9 178 3.799 2.734 0.777 - 5CAP H77 179 3.813 2.758 0.984 - 5CAP H78 180 3.666 2.683 0.926 - 5CAP H79 181 3.692 2.858 0.902 - 6CAP C90 182 3.890 4.375 0.364 - 6CAP C91 183 3.898 4.220 0.335 - 6CAP C92 184 3.976 4.154 0.450 - 6CAP C93 185 3.956 4.194 0.192 - 6CAP O10 186 3.757 4.191 0.339 - 6CAP C94 187 3.718 4.062 0.301 - 6CAP O11 188 3.793 3.966 0.287 - 6CAP H80 189 3.839 4.397 0.458 - 6CAP H81 190 3.842 4.423 0.278 - 6CAP H82 191 3.992 4.413 0.361 - 6CAP H83 192 4.074 4.202 0.449 - 6CAP H84 193 3.984 4.045 0.438 - 6CAP H85 194 3.924 4.167 0.546 - 6CAP H86 195 4.048 4.248 0.172 - 6CAP H87 196 3.982 4.087 0.186 - 6CAP H88 197 3.885 4.221 0.113 - 4.34469 4.34469 4.34469 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146000.0 - 197 - 1TET C1 1 3.708 2.817 0.627 - 1TET O1 2 3.708 2.925 0.690 - 1TET C2 3 3.820 2.791 0.535 - 1TET C3 4 3.821 2.684 0.446 - 1TET C4 5 3.931 2.659 0.365 - 1TET C5 6 4.045 2.745 0.364 - 1TET C6 7 4.155 2.710 0.272 - 1TET C7 8 4.221 2.797 0.185 - 1TET C8 9 4.322 2.756 0.097 - 1TET C9 10 4.371 2.627 0.100 - 1TET O2 11 4.464 2.594 0.010 - 1TET C10 12 4.524 2.463 0.009 - 1TET C11 13 4.320 2.534 0.193 - 1TET C12 14 4.212 2.576 0.274 - 1TET C13 15 4.176 2.936 0.175 - 1TET C14 16 4.267 3.039 0.193 - 1TET C15 17 4.220 3.167 0.180 - 1TET C16 18 4.082 3.195 0.153 - 1TET C17 19 3.987 3.096 0.147 - 1TET C18 20 4.037 2.963 0.156 - 1TET C19 21 3.842 3.121 0.126 - 1TET N1 22 3.815 3.204 0.011 - 1TET C20 23 3.791 3.188 0.251 - 1TET C21 24 4.040 2.864 0.446 - 1TET C22 25 3.934 2.879 0.536 - 1TET H1 26 3.736 2.616 0.445 - 1TET H2 27 3.946 2.568 0.308 - 1TET H3 28 4.352 2.827 0.020 - 1TET H4 29 4.589 2.445 0.096 - 1TET H5 30 4.595 2.457 -0.075 - 1TET H6 31 4.456 2.378 0.004 - 1TET H7 32 4.344 2.428 0.200 - 1TET H8 33 4.166 2.510 0.347 - 1TET H9 34 4.373 3.015 0.200 - 1TET H10 35 4.293 3.247 0.181 - 1TET H11 36 4.053 3.299 0.152 - 1TET H12 37 3.973 2.874 0.143 - 1TET H13 38 3.793 3.024 0.118 - 1TET H14 39 3.792 3.300 0.037 - 1TET H15 40 3.682 3.200 0.249 - 1TET H16 41 3.828 3.291 0.256 - 1TET H17 42 3.817 3.135 0.343 - 1TET H18 43 4.117 2.940 0.449 - 1TET H19 44 3.933 2.965 0.601 - 2TET C23 45 3.767 3.150 -0.105 - 2TET O3 46 3.769 3.030 -0.128 - 2TET C24 47 3.721 3.230 -0.215 - 2TET C25 48 3.642 3.176 -0.323 - 2TET C26 49 3.594 3.268 -0.426 - 2TET C27 50 3.639 3.400 -0.428 - 2TET C28 51 3.595 3.490 -0.541 - 2TET C29 52 3.677 3.570 -0.625 - 2TET C30 53 3.613 3.656 -0.718 - 2TET C31 54 3.479 3.658 -0.736 - 2TET O4 55 3.423 3.740 -0.828 - 2TET C32 56 3.308 3.704 -0.912 - 2TET C33 57 3.396 3.576 -0.655 - 2TET C34 58 3.453 3.495 -0.560 - 2TET C35 59 3.827 3.556 -0.629 - 2TET C36 60 3.899 3.438 -0.606 - 2TET C37 61 4.039 3.435 -0.606 - 2TET C38 62 4.114 3.556 -0.627 - 2TET C39 63 4.048 3.677 -0.645 - 2TET C40 64 3.908 3.673 -0.642 - 2TET C41 65 4.131 3.809 -0.662 - 2TET N2 66 4.151 3.861 -0.524 - 2TET C42 67 4.070 3.913 -0.746 - 2TET C43 68 3.718 3.450 -0.329 - 2TET C44 69 3.757 3.367 -0.221 - 2TET H20 70 3.612 3.072 -0.324 - 2TET H21 71 3.530 3.228 -0.504 - 2TET H22 72 3.678 3.716 -0.780 - 2TET H23 73 3.211 3.712 -0.863 - 2TET H24 74 3.320 3.598 -0.938 - 2TET H25 75 3.304 3.762 -1.005 - 2TET H26 76 3.288 3.585 -0.665 - 2TET H27 77 3.394 3.432 -0.494 - 2TET H28 78 3.843 3.347 -0.584 - 2TET H29 79 4.094 3.341 -0.600 - 2TET H30 80 4.222 3.551 -0.634 - 2TET H31 81 3.856 3.766 -0.659 - 2TET H32 82 4.231 3.782 -0.699 - 2TET H33 83 4.094 3.823 -0.449 - 2TET H34 84 4.144 3.985 -0.783 - 2TET H35 85 3.990 3.968 -0.695 - 2TET H36 86 4.014 3.870 -0.828 - 2TET H37 87 3.747 3.555 -0.330 - 2TET H38 88 3.813 3.420 -0.145 - 3TET C45 89 4.261 3.934 -0.490 - 3TET O5 90 4.332 3.982 -0.582 - 3TET C46 91 4.283 3.972 -0.351 - 3TET C47 92 4.406 4.015 -0.316 - 3TET C48 93 4.440 4.067 -0.186 - 3TET C49 94 4.342 4.058 -0.085 - 3TET C50 95 4.362 4.086 0.058 - 3TET C51 96 4.331 4.002 0.171 - 3TET C52 97 4.345 4.057 0.306 - 3TET C53 98 4.397 4.182 0.323 - 3TET O6 99 4.434 4.243 0.446 - 3TET C54 100 4.427 4.170 0.563 - 3TET C55 101 4.427 4.267 0.211 - 3TET C56 102 4.416 4.211 0.087 - 3TET C57 103 4.302 3.861 0.149 - 3TET C58 104 4.374 3.767 0.073 - 3TET C59 105 4.336 3.639 0.063 - 3TET C60 106 4.223 3.596 0.134 - 3TET C61 107 4.143 3.686 0.207 - 3TET C62 108 4.180 3.818 0.209 - 3TET C63 109 4.017 3.635 0.283 - 3TET N3 110 3.897 3.683 0.218 - 3TET C64 111 4.016 3.685 0.427 - 3TET C65 112 4.212 4.015 -0.123 - 3TET C66 113 4.185 3.971 -0.257 - 3TET H39 114 4.487 4.002 -0.387 - 3TET H40 115 4.538 4.108 -0.160 - 3TET H41 116 4.327 3.993 0.391 - 3TET H42 117 4.479 4.074 0.555 - 3TET H43 118 4.321 4.150 0.582 - 3TET H44 119 4.481 4.218 0.646 - 3TET H45 120 4.460 4.369 0.222 - 3TET H46 121 4.433 4.278 0.005 - 3TET H47 122 4.461 3.799 0.018 - 3TET H48 123 4.368 3.562 -0.007 - 3TET H49 124 4.183 3.496 0.120 - 3TET H50 125 4.128 3.889 0.270 - 3TET H51 126 4.022 3.526 0.293 - 3TET H52 127 3.879 3.784 0.219 - 3TET H53 128 4.110 3.660 0.476 - 3TET H54 129 3.934 3.642 0.486 - 3TET H55 130 4.014 3.794 0.434 - 3TET H56 131 4.140 4.001 -0.042 - 3TET H57 132 4.081 3.943 -0.268 - 4TET C67 133 3.829 3.621 0.120 - 4TET O7 134 3.836 3.499 0.106 - 4TET C68 135 3.747 3.703 0.025 - 4TET C69 136 3.624 3.657 -0.024 - 4TET C70 137 3.550 3.731 -0.129 - 4TET C71 138 3.600 3.852 -0.180 - 4TET C72 139 3.526 3.925 -0.280 - 4TET C73 140 3.477 4.053 -0.252 - 4TET C74 141 3.387 4.109 -0.346 - 4TET C75 142 3.337 4.042 -0.448 - 4TET O8 143 3.240 4.096 -0.530 - 4TET C76 144 3.194 4.022 -0.641 - 4TET C77 145 3.387 3.909 -0.470 - 4TET C78 146 3.484 3.855 -0.387 - 4TET C79 147 3.515 4.142 -0.143 - 4TET C80 148 3.578 4.264 -0.173 - 4TET C81 149 3.619 4.340 -0.062 - 4TET C82 150 3.598 4.306 0.067 - 4TET C83 151 3.537 4.185 0.102 - 4TET C84 152 3.498 4.103 -0.006 - 4TET C85 153 3.547 4.141 0.248 - 4TET N4 154 3.650 4.036 0.246 - 4TET C86 155 3.411 4.096 0.302 - 4TET C87 156 3.719 3.901 -0.118 - 4TET C88 157 3.791 3.829 -0.025 - 4TET H58 158 3.579 3.568 0.017 - 4TET H59 159 3.455 3.694 -0.168 - 4TET H60 160 3.353 4.210 -0.334 - 4TET H61 161 3.138 3.931 -0.618 - 4TET H62 162 3.283 4.002 -0.701 - 4TET H63 163 3.126 4.090 -0.692 - 4TET H64 164 3.345 3.849 -0.550 - 4TET H65 165 3.528 3.758 -0.406 - 4TET H66 166 3.593 4.289 -0.279 - 4TET H67 167 3.675 4.433 -0.072 - 4TET H68 168 3.637 4.370 0.146 - 4TET H69 169 3.461 4.005 0.020 - 4TET H70 170 3.573 4.233 0.303 - 4TET H71 171 3.652 3.973 0.165 - 4TET H72 172 3.417 4.052 0.402 - 4TET H73 173 3.369 4.019 0.237 - 4TET H74 174 3.351 4.188 0.305 - 4TET H75 175 3.762 3.995 -0.152 - 4TET H76 176 3.884 3.865 0.017 - 5CAP C89 177 3.500 2.747 0.718 - 5CAP O9 178 3.607 2.725 0.627 - 5CAP H77 179 3.531 2.727 0.821 - 5CAP H78 180 3.425 2.671 0.694 - 5CAP H79 181 3.445 2.841 0.707 - 6CAP C90 182 4.013 4.138 0.501 - 6CAP C91 183 3.911 4.216 0.417 - 6CAP C92 184 3.969 4.258 0.277 - 6CAP C93 185 3.886 4.346 0.490 - 6CAP O10 186 3.782 4.151 0.406 - 6CAP C94 187 3.775 4.059 0.307 - 6CAP O11 188 3.855 3.967 0.279 - 6CAP H80 189 4.070 4.205 0.565 - 6CAP H81 190 4.087 4.097 0.431 - 6CAP H82 191 3.969 4.064 0.568 - 6CAP H83 192 3.894 4.315 0.221 - 6CAP H84 193 4.005 4.173 0.219 - 6CAP H85 194 4.056 4.323 0.289 - 6CAP H86 195 3.819 4.410 0.431 - 6CAP H87 196 3.846 4.321 0.589 - 6CAP H88 197 3.978 4.404 0.500 - 4.33809 4.33809 4.33809 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148000.0 - 197 - 1TET C1 1 3.857 2.814 0.714 - 1TET O1 2 3.763 2.746 0.765 - 1TET C2 3 3.914 2.765 0.593 - 1TET C3 4 3.858 2.667 0.516 - 1TET C4 5 3.910 2.626 0.399 - 1TET C5 6 4.039 2.672 0.354 - 1TET C6 7 4.107 2.617 0.236 - 1TET C7 8 4.162 2.699 0.136 - 1TET C8 9 4.236 2.641 0.036 - 1TET C9 10 4.250 2.501 0.029 - 1TET O2 11 4.321 2.457 -0.076 - 1TET C10 12 4.306 2.319 -0.124 - 1TET C11 13 4.197 2.422 0.129 - 1TET C12 14 4.127 2.479 0.231 - 1TET C13 15 4.134 2.838 0.123 - 1TET C14 16 4.241 2.926 0.114 - 1TET C15 17 4.219 3.066 0.093 - 1TET C16 18 4.089 3.113 0.092 - 1TET C17 19 3.984 3.025 0.107 - 1TET C18 20 4.004 2.888 0.125 - 1TET C19 21 3.839 3.079 0.109 - 1TET N1 22 3.801 3.166 -0.006 - 1TET C20 23 3.823 3.163 0.232 - 1TET C21 24 4.102 2.766 0.437 - 1TET C22 25 4.037 2.812 0.549 - 1TET H1 26 3.763 2.622 0.543 - 1TET H2 27 3.862 2.554 0.334 - 1TET H3 28 4.280 2.705 -0.037 - 1TET H4 29 4.389 2.298 -0.191 - 1TET H5 30 4.214 2.312 -0.184 - 1TET H6 31 4.312 2.249 -0.040 - 1TET H7 32 4.212 2.315 0.134 - 1TET H8 33 4.082 2.418 0.308 - 1TET H9 34 4.343 2.892 0.109 - 1TET H10 35 4.304 3.131 0.071 - 1TET H11 36 4.071 3.219 0.082 - 1TET H12 37 3.918 2.825 0.136 - 1TET H13 38 3.766 2.999 0.118 - 1TET H14 39 3.825 3.264 0.010 - 1TET H15 40 3.722 3.208 0.237 - 1TET H16 41 3.896 3.244 0.228 - 1TET H17 42 3.842 3.101 0.321 - 1TET H18 43 4.196 2.814 0.411 - 1TET H19 44 4.094 2.883 0.607 - 2TET C23 45 3.755 3.120 -0.132 - 2TET O3 46 3.751 2.999 -0.151 - 2TET C24 47 3.718 3.217 -0.235 - 2TET C25 48 3.769 3.346 -0.235 - 2TET C26 49 3.738 3.435 -0.334 - 2TET C27 50 3.652 3.403 -0.443 - 2TET C28 51 3.624 3.503 -0.550 - 2TET C29 52 3.718 3.588 -0.612 - 2TET C30 53 3.677 3.690 -0.703 - 2TET C31 54 3.544 3.699 -0.742 - 2TET O4 55 3.521 3.789 -0.843 - 2TET C32 56 3.427 3.750 -0.945 - 2TET C33 57 3.454 3.603 -0.693 - 2TET C34 58 3.494 3.510 -0.593 - 2TET C35 59 3.870 3.572 -0.604 - 2TET C36 60 3.924 3.441 -0.594 - 2TET C37 61 4.063 3.433 -0.578 - 2TET C38 62 4.147 3.547 -0.590 - 2TET C39 63 4.093 3.676 -0.616 - 2TET C40 64 3.948 3.683 -0.614 - 2TET C41 65 4.179 3.796 -0.636 - 2TET N2 66 4.180 3.867 -0.508 - 2TET C42 67 4.134 3.887 -0.752 - 2TET C43 68 3.587 3.279 -0.439 - 2TET C44 69 3.624 3.190 -0.335 - 2TET H20 70 3.836 3.376 -0.155 - 2TET H21 71 3.792 3.529 -0.333 - 2TET H22 72 3.740 3.758 -0.761 - 2TET H23 73 3.433 3.649 -0.983 - 2TET H24 74 3.446 3.825 -1.024 - 2TET H25 75 3.332 3.766 -0.892 - 2TET H26 76 3.352 3.612 -0.729 - 2TET H27 77 3.420 3.447 -0.543 - 2TET H28 78 3.859 3.356 -0.580 - 2TET H29 79 4.113 3.339 -0.556 - 2TET H30 80 4.255 3.541 -0.583 - 2TET H31 81 3.904 3.783 -0.617 - 2TET H32 82 4.281 3.755 -0.648 - 2TET H33 83 4.137 3.818 -0.430 - 2TET H34 84 4.041 3.934 -0.723 - 2TET H35 85 4.114 3.824 -0.838 - 2TET H36 86 4.206 3.964 -0.779 - 2TET H37 87 3.517 3.236 -0.510 - 2TET H38 88 3.591 3.086 -0.332 - 3TET C45 89 4.282 3.944 -0.458 - 3TET O5 90 4.370 3.980 -0.533 - 3TET C46 91 4.283 3.981 -0.315 - 3TET C47 92 4.191 3.948 -0.219 - 3TET C48 93 4.204 3.990 -0.085 - 3TET C49 94 4.306 4.075 -0.044 - 3TET C50 95 4.316 4.128 0.092 - 3TET C51 96 4.303 4.047 0.206 - 3TET C52 97 4.317 4.105 0.333 - 3TET C53 98 4.321 4.244 0.350 - 3TET O6 99 4.321 4.290 0.482 - 3TET C54 100 4.313 4.432 0.511 - 3TET C55 101 4.325 4.322 0.237 - 3TET C56 102 4.330 4.268 0.111 - 3TET C57 103 4.287 3.900 0.206 - 3TET C58 104 4.399 3.817 0.188 - 3TET C59 105 4.393 3.683 0.205 - 3TET C60 106 4.269 3.631 0.231 - 3TET C61 107 4.151 3.703 0.248 - 3TET C62 108 4.163 3.844 0.236 - 3TET C63 109 4.019 3.631 0.275 - 3TET N3 110 3.928 3.689 0.172 - 3TET C64 111 3.970 3.666 0.415 - 3TET C65 112 4.399 4.119 -0.138 - 3TET C66 113 4.386 4.068 -0.272 - 3TET H39 114 4.105 3.884 -0.237 - 3TET H40 115 4.117 3.965 -0.025 - 3TET H41 116 4.320 4.043 0.423 - 3TET H42 117 4.409 4.482 0.517 - 3TET H43 118 4.258 4.446 0.604 - 3TET H44 119 4.253 4.480 0.432 - 3TET H45 120 4.342 4.428 0.251 - 3TET H46 121 4.335 4.337 0.029 - 3TET H47 122 4.491 3.872 0.171 - 3TET H48 123 4.485 3.625 0.202 - 3TET H49 124 4.257 3.527 0.259 - 3TET H50 125 4.078 3.912 0.225 - 3TET H51 126 4.025 3.521 0.276 - 3TET H52 127 3.895 3.784 0.183 - 3TET H53 128 3.950 3.773 0.428 - 3TET H54 129 4.047 3.632 0.486 - 3TET H55 130 3.880 3.607 0.433 - 3TET H56 131 4.482 4.183 -0.114 - 3TET H57 132 4.457 4.115 -0.340 - 4TET C67 133 3.839 3.618 0.091 - 4TET O7 134 3.837 3.499 0.091 - 4TET C68 135 3.754 3.699 -0.001 - 4TET C69 136 3.638 3.642 -0.060 - 4TET C70 137 3.552 3.707 -0.147 - 4TET C71 138 3.578 3.852 -0.175 - 4TET C72 139 3.484 3.919 -0.263 - 4TET C73 140 3.444 4.054 -0.251 - 4TET C74 141 3.357 4.101 -0.358 - 4TET C75 142 3.324 4.028 -0.471 - 4TET O8 143 3.243 4.080 -0.573 - 4TET C76 144 3.143 3.996 -0.628 - 4TET C77 145 3.373 3.898 -0.483 - 4TET C78 146 3.443 3.849 -0.376 - 4TET C79 147 3.491 4.148 -0.141 - 4TET C80 148 3.564 4.264 -0.170 - 4TET C81 149 3.615 4.341 -0.065 - 4TET C82 150 3.601 4.305 0.064 - 4TET C83 151 3.535 4.185 0.099 - 4TET C84 152 3.476 4.106 -0.006 - 4TET C85 153 3.526 4.137 0.246 - 4TET N4 154 3.622 4.040 0.274 - 4TET C86 155 3.392 4.067 0.276 - 4TET C87 156 3.689 3.907 -0.114 - 4TET C88 157 3.782 3.839 -0.028 - 4TET H58 158 3.606 3.541 -0.039 - 4TET H59 159 3.461 3.659 -0.179 - 4TET H60 160 3.330 4.206 -0.355 - 4TET H61 161 3.091 3.945 -0.546 - 4TET H62 162 3.181 3.918 -0.695 - 4TET H63 163 3.070 4.059 -0.678 - 4TET H64 164 3.361 3.832 -0.568 - 4TET H65 165 3.468 3.744 -0.390 - 4TET H66 166 3.574 4.305 -0.270 - 4TET H67 167 3.664 4.435 -0.088 - 4TET H68 168 3.646 4.366 0.142 - 4TET H69 169 3.425 4.011 0.015 - 4TET H70 170 3.532 4.228 0.308 - 4TET H71 171 3.618 3.952 0.223 - 4TET H72 172 3.385 4.047 0.383 - 4TET H73 173 3.378 3.978 0.215 - 4TET H74 174 3.312 4.136 0.246 - 4TET H75 175 3.717 4.011 -0.131 - 4TET H76 176 3.861 3.898 0.019 - 5CAP C89 177 3.827 2.984 0.869 - 5CAP O9 178 3.916 2.923 0.771 - 5CAP H77 179 3.728 3.000 0.825 - 5CAP H78 180 3.861 3.084 0.901 - 5CAP H79 181 3.822 2.924 0.960 - 6CAP C90 182 4.000 4.136 0.475 - 6CAP C91 183 3.904 4.237 0.405 - 6CAP C92 184 3.973 4.285 0.269 - 6CAP C93 185 3.879 4.363 0.489 - 6CAP O10 186 3.775 4.182 0.376 - 6CAP C94 187 3.753 4.073 0.298 - 6CAP O11 188 3.833 3.992 0.254 - 6CAP H80 189 4.054 4.072 0.404 - 6CAP H81 190 3.937 4.084 0.547 - 6CAP H82 191 4.079 4.197 0.519 - 6CAP H83 192 4.060 4.347 0.294 - 6CAP H84 193 3.901 4.349 0.216 - 6CAP H85 194 4.008 4.209 0.200 - 6CAP H86 195 3.793 4.408 0.440 - 6CAP H87 196 3.854 4.334 0.592 - 6CAP H88 197 3.962 4.435 0.491 - 4.35454 4.35454 4.35454 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 152000.0 - 197 - 1TET C1 1 4.209 2.765 0.839 - 1TET O1 2 4.317 2.741 0.894 - 1TET C2 3 4.194 2.726 0.692 - 1TET C3 4 4.071 2.750 0.629 - 1TET C4 5 4.059 2.730 0.490 - 1TET C5 6 4.167 2.675 0.414 - 1TET C6 7 4.140 2.633 0.278 - 1TET C7 8 4.078 2.715 0.178 - 1TET C8 9 4.044 2.647 0.058 - 1TET C9 10 4.075 2.516 0.025 - 1TET O2 11 4.030 2.456 -0.092 - 1TET C10 12 3.912 2.374 -0.075 - 1TET C11 13 4.156 2.449 0.116 - 1TET C12 14 4.181 2.507 0.242 - 1TET C13 15 4.056 2.860 0.182 - 1TET C14 16 4.159 2.943 0.226 - 1TET C15 17 4.145 3.085 0.220 - 1TET C16 18 4.025 3.137 0.171 - 1TET C17 19 3.924 3.056 0.130 - 1TET C18 20 3.940 2.920 0.134 - 1TET C19 21 3.793 3.122 0.095 - 1TET N1 22 3.801 3.213 -0.019 - 1TET C20 23 3.729 3.188 0.213 - 1TET C21 24 4.291 2.643 0.480 - 1TET C22 25 4.303 2.669 0.619 - 1TET H1 26 3.987 2.795 0.681 - 1TET H2 27 3.967 2.749 0.435 - 1TET H3 28 3.998 2.701 -0.024 - 1TET H4 29 3.928 2.300 0.003 - 1TET H5 30 3.891 2.324 -0.170 - 1TET H6 31 3.828 2.437 -0.042 - 1TET H7 32 4.181 2.347 0.091 - 1TET H8 33 4.234 2.445 0.313 - 1TET H9 34 4.252 2.900 0.265 - 1TET H10 35 4.227 3.148 0.252 - 1TET H11 36 4.006 3.244 0.173 - 1TET H12 37 3.860 2.854 0.098 - 1TET H13 38 3.726 3.039 0.069 - 1TET H14 39 3.795 3.312 0.006 - 1TET H15 40 3.789 3.268 0.254 - 1TET H16 41 3.711 3.110 0.288 - 1TET H17 42 3.634 3.237 0.185 - 1TET H18 43 4.368 2.594 0.423 - 1TET H19 44 4.394 2.651 0.676 - 2TET C23 45 3.768 3.182 -0.150 - 2TET O3 46 3.754 3.057 -0.166 - 2TET C24 47 3.734 3.267 -0.261 - 2TET C25 48 3.681 3.221 -0.380 - 2TET C26 49 3.664 3.299 -0.495 - 2TET C27 50 3.686 3.437 -0.492 - 2TET C28 51 3.646 3.528 -0.603 - 2TET C29 52 3.732 3.622 -0.667 - 2TET C30 53 3.672 3.720 -0.756 - 2TET C31 54 3.542 3.707 -0.801 - 2TET O4 55 3.505 3.797 -0.896 - 2TET C32 56 3.421 3.750 -1.001 - 2TET C33 57 3.459 3.613 -0.744 - 2TET C34 58 3.510 3.522 -0.644 - 2TET C35 59 3.879 3.621 -0.658 - 2TET C36 60 3.946 3.493 -0.650 - 2TET C37 61 4.085 3.478 -0.637 - 2TET C38 62 4.165 3.590 -0.635 - 2TET C39 63 4.101 3.720 -0.643 - 2TET C40 64 3.958 3.731 -0.643 - 2TET C41 65 4.186 3.843 -0.639 - 2TET N2 66 4.201 3.887 -0.505 - 2TET C42 67 4.146 3.967 -0.715 - 2TET C43 68 3.752 3.486 -0.376 - 2TET C44 69 3.777 3.400 -0.262 - 2TET H20 70 3.648 3.117 -0.385 - 2TET H21 71 3.614 3.258 -0.582 - 2TET H22 72 3.731 3.796 -0.806 - 2TET H23 73 3.401 3.828 -1.075 - 2TET H24 74 3.323 3.718 -0.964 - 2TET H25 75 3.473 3.672 -1.058 - 2TET H26 76 3.355 3.609 -0.773 - 2TET H27 77 3.450 3.444 -0.598 - 2TET H28 78 3.888 3.402 -0.658 - 2TET H29 79 4.132 3.382 -0.618 - 2TET H30 80 4.272 3.588 -0.611 - 2TET H31 81 3.918 3.833 -0.638 - 2TET H32 82 4.283 3.817 -0.682 - 2TET H33 83 4.113 3.921 -0.467 - 2TET H34 84 4.058 4.012 -0.671 - 2TET H35 85 4.131 3.935 -0.818 - 2TET H36 86 4.229 4.038 -0.705 - 2TET H37 87 3.780 3.591 -0.370 - 2TET H38 88 3.834 3.438 -0.177 - 3TET C45 89 4.320 3.918 -0.439 - 3TET O5 90 4.423 3.903 -0.503 - 3TET C46 91 4.321 3.959 -0.297 - 3TET C47 92 4.435 4.011 -0.236 - 3TET C48 93 4.432 4.056 -0.104 - 3TET C49 94 4.313 4.044 -0.029 - 3TET C50 95 4.315 4.095 0.107 - 3TET C51 96 4.279 4.025 0.219 - 3TET C52 97 4.275 4.086 0.346 - 3TET C53 98 4.302 4.216 0.363 - 3TET O6 99 4.282 4.265 0.491 - 3TET C54 100 4.324 4.401 0.524 - 3TET C55 101 4.333 4.293 0.248 - 3TET C56 102 4.345 4.234 0.124 - 3TET C57 103 4.264 3.875 0.212 - 3TET C58 104 4.370 3.794 0.171 - 3TET C59 105 4.345 3.657 0.144 - 3TET C60 106 4.219 3.601 0.183 - 3TET C61 107 4.125 3.681 0.242 - 3TET C62 108 4.147 3.819 0.257 - 3TET C63 109 3.990 3.623 0.279 - 3TET N3 110 3.880 3.674 0.201 - 3TET C64 111 3.957 3.639 0.429 - 3TET C65 112 4.203 3.985 -0.082 - 3TET C66 113 4.197 3.952 -0.219 - 3TET H39 114 4.525 4.022 -0.296 - 3TET H40 115 4.517 4.096 -0.052 - 3TET H41 116 4.241 4.031 0.432 - 3TET H42 117 4.279 4.473 0.455 - 3TET H43 118 4.433 4.405 0.515 - 3TET H44 119 4.288 4.417 0.626 - 3TET H45 120 4.339 4.402 0.263 - 3TET H46 121 4.370 4.293 0.036 - 3TET H47 122 4.462 3.842 0.139 - 3TET H48 123 4.421 3.594 0.100 - 3TET H49 124 4.197 3.497 0.166 - 3TET H50 125 4.064 3.882 0.286 - 3TET H51 126 3.990 3.515 0.261 - 3TET H52 127 3.864 3.774 0.202 - 3TET H53 128 3.961 3.744 0.458 - 3TET H54 129 4.036 3.588 0.486 - 3TET H55 130 3.859 3.595 0.450 - 3TET H56 131 4.114 3.972 -0.021 - 3TET H57 132 4.102 3.914 -0.255 - 4TET C67 133 3.812 3.610 0.096 - 4TET O7 134 3.814 3.490 0.099 - 4TET C68 135 3.734 3.689 0.002 - 4TET C69 136 3.616 3.637 -0.064 - 4TET C70 137 3.547 3.713 -0.148 - 4TET C71 138 3.591 3.840 -0.184 - 4TET C72 139 3.512 3.917 -0.281 - 4TET C73 140 3.473 4.051 -0.268 - 4TET C74 141 3.397 4.111 -0.374 - 4TET C75 142 3.354 4.046 -0.488 - 4TET O8 143 3.271 4.125 -0.572 - 4TET C76 144 3.260 4.073 -0.702 - 4TET C77 145 3.409 3.913 -0.509 - 4TET C78 146 3.487 3.852 -0.404 - 4TET C79 147 3.493 4.130 -0.140 - 4TET C80 148 3.521 4.266 -0.138 - 4TET C81 149 3.549 4.337 -0.018 - 4TET C82 150 3.526 4.269 0.101 - 4TET C83 151 3.486 4.133 0.103 - 4TET C84 152 3.475 4.066 -0.014 - 4TET C85 153 3.478 4.063 0.235 - 4TET N4 154 3.597 3.974 0.258 - 4TET C86 155 3.352 3.966 0.243 - 4TET C87 156 3.705 3.891 -0.126 - 4TET C88 157 3.779 3.815 -0.031 - 4TET H58 158 3.579 3.537 -0.048 - 4TET H59 159 3.461 3.671 -0.200 - 4TET H60 160 3.369 4.212 -0.351 - 4TET H61 161 3.362 4.082 -0.741 - 4TET H62 162 3.181 4.131 -0.751 - 4TET H63 163 3.231 3.968 -0.699 - 4TET H64 164 3.392 3.858 -0.600 - 4TET H65 165 3.517 3.748 -0.415 - 4TET H66 166 3.526 4.319 -0.233 - 4TET H67 167 3.594 4.435 -0.026 - 4TET H68 168 3.539 4.329 0.190 - 4TET H69 169 3.439 3.964 -0.009 - 4TET H70 170 3.467 4.140 0.311 - 4TET H71 171 3.600 3.892 0.197 - 4TET H72 172 3.261 4.027 0.235 - 4TET H73 173 3.346 3.918 0.340 - 4TET H74 174 3.358 3.891 0.164 - 4TET H75 175 3.754 3.984 -0.151 - 4TET H76 176 3.865 3.866 0.010 - 5CAP C89 177 4.121 2.863 1.031 - 5CAP O9 178 4.100 2.813 0.901 - 5CAP H77 179 4.220 2.906 1.044 - 5CAP H78 180 4.109 2.781 1.102 - 5CAP H79 181 4.053 2.945 1.054 - 6CAP C90 182 3.955 4.201 0.429 - 6CAP C91 183 3.836 4.243 0.341 - 6CAP C92 184 3.884 4.256 0.196 - 6CAP C93 185 3.789 4.377 0.398 - 6CAP O10 186 3.719 4.159 0.353 - 6CAP C94 187 3.717 4.032 0.295 - 6CAP O11 188 3.814 3.960 0.275 - 6CAP H80 189 3.940 4.236 0.531 - 6CAP H81 190 4.044 4.254 0.394 - 6CAP H82 191 3.971 4.093 0.428 - 6CAP H83 192 3.921 4.158 0.160 - 6CAP H84 193 3.968 4.325 0.186 - 6CAP H85 194 3.804 4.279 0.124 - 6CAP H86 195 3.761 4.375 0.503 - 6CAP H87 196 3.865 4.455 0.385 - 6CAP H88 197 3.700 4.392 0.337 - 4.35213 4.35213 4.35213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 154000.0 - 197 - 1TET C1 1 4.167 2.961 0.832 - 1TET O1 2 4.091 3.059 0.856 - 1TET C2 3 4.158 2.896 0.699 - 1TET C3 4 4.041 2.915 0.608 - 1TET C4 5 4.040 2.850 0.481 - 1TET C5 6 4.153 2.770 0.441 - 1TET C6 7 4.146 2.698 0.305 - 1TET C7 8 4.100 2.761 0.188 - 1TET C8 9 4.073 2.682 0.078 - 1TET C9 10 4.093 2.540 0.073 - 1TET O2 11 4.066 2.457 -0.030 - 1TET C10 12 3.980 2.512 -0.136 - 1TET C11 13 4.156 2.485 0.187 - 1TET C12 14 4.176 2.559 0.301 - 1TET C13 15 4.058 2.902 0.186 - 1TET C14 16 4.136 3.008 0.223 - 1TET C15 17 4.096 3.142 0.208 - 1TET C16 18 3.969 3.168 0.160 - 1TET C17 19 3.880 3.065 0.126 - 1TET C18 20 3.928 2.930 0.148 - 1TET C19 21 3.751 3.086 0.065 - 1TET N1 22 3.756 3.166 -0.062 - 1TET C20 23 3.663 3.144 0.173 - 1TET C21 24 4.252 2.745 0.530 - 1TET C22 25 4.258 2.809 0.653 - 1TET H1 26 3.955 2.969 0.646 - 1TET H2 27 3.952 2.866 0.421 - 1TET H3 28 4.027 2.735 -0.004 - 1TET H4 29 3.898 2.564 -0.086 - 1TET H5 30 3.936 2.430 -0.193 - 1TET H6 31 4.040 2.579 -0.198 - 1TET H7 32 4.178 2.379 0.192 - 1TET H8 33 4.220 2.510 0.387 - 1TET H9 34 4.237 2.997 0.260 - 1TET H10 35 4.167 3.221 0.232 - 1TET H11 36 3.935 3.271 0.150 - 1TET H12 37 3.853 2.856 0.123 - 1TET H13 38 3.718 2.983 0.044 - 1TET H14 39 3.793 3.260 -0.041 - 1TET H15 40 3.663 3.079 0.262 - 1TET H16 41 3.561 3.166 0.139 - 1TET H17 42 3.704 3.237 0.212 - 1TET H18 43 4.332 2.675 0.504 - 1TET H19 44 4.341 2.787 0.720 - 2TET C23 45 3.670 3.144 -0.167 - 2TET O3 46 3.606 3.040 -0.170 - 2TET C24 47 3.653 3.241 -0.278 - 2TET C25 48 3.736 3.358 -0.279 - 2TET C26 49 3.723 3.452 -0.387 - 2TET C27 50 3.635 3.430 -0.497 - 2TET C28 51 3.619 3.536 -0.600 - 2TET C29 52 3.726 3.607 -0.671 - 2TET C30 53 3.693 3.697 -0.772 - 2TET C31 54 3.561 3.718 -0.811 - 2TET O4 55 3.554 3.814 -0.912 - 2TET C32 56 3.446 3.798 -1.002 - 2TET C33 57 3.459 3.646 -0.756 - 2TET C34 58 3.491 3.555 -0.655 - 2TET C35 59 3.868 3.588 -0.642 - 2TET C36 60 3.915 3.460 -0.612 - 2TET C37 61 4.047 3.442 -0.562 - 2TET C38 62 4.132 3.545 -0.563 - 2TET C39 63 4.095 3.668 -0.605 - 2TET C40 64 3.961 3.697 -0.634 - 2TET C41 65 4.195 3.785 -0.607 - 2TET N2 66 4.183 3.865 -0.487 - 2TET C42 67 4.179 3.864 -0.733 - 2TET C43 68 3.564 3.313 -0.490 - 2TET C44 69 3.566 3.220 -0.382 - 2TET H20 70 3.804 3.379 -0.197 - 2TET H21 71 3.773 3.548 -0.389 - 2TET H22 72 3.772 3.752 -0.824 - 2TET H23 73 3.350 3.816 -0.950 - 2TET H24 74 3.453 3.693 -1.034 - 2TET H25 75 3.449 3.858 -1.093 - 2TET H26 76 3.361 3.675 -0.793 - 2TET H27 77 3.407 3.495 -0.620 - 2TET H28 78 3.851 3.374 -0.632 - 2TET H29 79 4.083 3.341 -0.546 - 2TET H30 80 4.233 3.521 -0.531 - 2TET H31 81 3.922 3.797 -0.645 - 2TET H32 82 4.295 3.741 -0.604 - 2TET H33 83 4.120 3.833 -0.413 - 2TET H34 84 4.182 3.800 -0.822 - 2TET H35 85 4.268 3.926 -0.752 - 2TET H36 86 4.089 3.927 -0.735 - 2TET H37 87 3.507 3.289 -0.580 - 2TET H38 88 3.513 3.126 -0.393 - 3TET C45 89 4.276 3.958 -0.451 - 3TET O5 90 4.360 3.995 -0.535 - 3TET C46 91 4.284 3.997 -0.309 - 3TET C47 92 4.194 3.950 -0.208 - 3TET C48 93 4.199 3.987 -0.076 - 3TET C49 94 4.306 4.070 -0.029 - 3TET C50 95 4.303 4.099 0.113 - 3TET C51 96 4.295 4.004 0.214 - 3TET C52 97 4.290 4.047 0.347 - 3TET C53 98 4.289 4.180 0.383 - 3TET O6 99 4.272 4.210 0.513 - 3TET C54 100 4.238 4.349 0.550 - 3TET C55 101 4.301 4.279 0.282 - 3TET C56 102 4.315 4.237 0.150 - 3TET C57 103 4.290 3.859 0.193 - 3TET C58 104 4.400 3.793 0.137 - 3TET C59 105 4.398 3.652 0.129 - 3TET C60 106 4.282 3.582 0.173 - 3TET C61 107 4.166 3.649 0.209 - 3TET C62 108 4.176 3.789 0.224 - 3TET C63 109 4.037 3.572 0.224 - 3TET N3 110 3.930 3.639 0.151 - 3TET C64 111 3.993 3.567 0.370 - 3TET C65 112 4.390 4.122 -0.123 - 3TET C66 113 4.381 4.087 -0.263 - 3TET H39 114 4.112 3.888 -0.241 - 3TET H40 115 4.126 3.946 -0.005 - 3TET H41 116 4.294 3.968 0.421 - 3TET H42 117 4.189 4.353 0.648 - 3TET H43 118 4.163 4.389 0.482 - 3TET H44 119 4.329 4.411 0.553 - 3TET H45 120 4.309 4.382 0.318 - 3TET H46 121 4.327 4.307 0.067 - 3TET H47 122 4.486 3.856 0.109 - 3TET H48 123 4.488 3.600 0.098 - 3TET H49 124 4.282 3.473 0.164 - 3TET H50 125 4.086 3.846 0.250 - 3TET H51 126 4.056 3.469 0.193 - 3TET H52 127 3.912 3.737 0.173 - 3TET H53 128 4.076 3.528 0.430 - 3TET H54 129 3.902 3.511 0.394 - 3TET H55 130 3.972 3.666 0.411 - 3TET H56 131 4.475 4.188 -0.101 - 3TET H57 132 4.448 4.136 -0.332 - 4TET C67 133 3.854 3.582 0.048 - 4TET O7 134 3.843 3.459 0.026 - 4TET C68 135 3.773 3.677 -0.037 - 4TET C69 136 3.660 3.620 -0.102 - 4TET C70 137 3.585 3.707 -0.189 - 4TET C71 138 3.618 3.837 -0.201 - 4TET C72 139 3.529 3.922 -0.286 - 4TET C73 140 3.481 4.049 -0.248 - 4TET C74 141 3.412 4.129 -0.341 - 4TET C75 142 3.397 4.087 -0.469 - 4TET O8 143 3.344 4.178 -0.566 - 4TET C76 144 3.341 4.142 -0.710 - 4TET C77 145 3.432 3.958 -0.507 - 4TET C78 146 3.496 3.873 -0.415 - 4TET C79 147 3.500 4.105 -0.112 - 4TET C80 148 3.543 4.238 -0.103 - 4TET C81 149 3.543 4.290 0.030 - 4TET C82 150 3.514 4.216 0.146 - 4TET C83 151 3.479 4.079 0.136 - 4TET C84 152 3.492 4.024 0.004 - 4TET C85 153 3.459 3.993 0.257 - 4TET N4 154 3.581 3.915 0.276 - 4TET C86 155 3.346 3.900 0.228 - 4TET C87 156 3.724 3.894 -0.130 - 4TET C88 157 3.807 3.811 -0.050 - 4TET H58 158 3.630 3.517 -0.085 - 4TET H59 159 3.498 3.664 -0.237 - 4TET H60 160 3.367 4.224 -0.317 - 4TET H61 161 3.438 4.105 -0.749 - 4TET H62 162 3.308 4.232 -0.761 - 4TET H63 163 3.273 4.062 -0.739 - 4TET H64 164 3.394 3.913 -0.599 - 4TET H65 165 3.522 3.771 -0.439 - 4TET H66 166 3.566 4.299 -0.190 - 4TET H67 167 3.569 4.396 0.028 - 4TET H68 168 3.513 4.277 0.236 - 4TET H69 169 3.457 3.923 -0.016 - 4TET H70 170 3.437 4.055 0.345 - 4TET H71 171 3.592 3.834 0.216 - 4TET H72 172 3.259 3.946 0.182 - 4TET H73 173 3.308 3.860 0.322 - 4TET H74 174 3.384 3.818 0.168 - 4TET H75 175 3.748 3.998 -0.153 - 4TET H76 176 3.895 3.847 0.002 - 5CAP C89 177 4.269 2.971 1.050 - 5CAP O9 178 4.265 2.914 0.919 - 5CAP H77 179 4.354 2.929 1.105 - 5CAP H78 180 4.175 2.955 1.102 - 5CAP H79 181 4.272 3.081 1.042 - 6CAP C90 182 3.954 4.140 0.233 - 6CAP C91 183 3.852 4.160 0.346 - 6CAP C92 184 3.835 4.314 0.351 - 6CAP C93 185 3.906 4.101 0.480 - 6CAP O10 186 3.724 4.101 0.312 - 6CAP C94 187 3.707 3.968 0.298 - 6CAP O11 188 3.794 3.882 0.280 - 6CAP H80 189 4.038 4.208 0.242 - 6CAP H81 190 3.896 4.151 0.141 - 6CAP H82 191 3.989 4.036 0.243 - 6CAP H83 192 3.748 4.339 0.413 - 6CAP H84 193 3.817 4.357 0.253 - 6CAP H85 194 3.928 4.351 0.397 - 6CAP H86 195 4.003 4.149 0.502 - 6CAP H87 196 3.838 4.127 0.561 - 6CAP H88 197 3.928 3.994 0.481 - 4.33029 4.33029 4.33029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158000.0 - 197 - 1TET C1 1 4.415 2.672 0.646 - 1TET O1 2 4.515 2.593 0.660 - 1TET C2 3 4.315 2.646 0.535 - 1TET C3 4 4.324 2.531 0.449 - 1TET C4 5 4.239 2.522 0.336 - 1TET C5 6 4.120 2.609 0.321 - 1TET C6 7 4.032 2.590 0.211 - 1TET C7 8 3.988 2.699 0.127 - 1TET C8 9 3.896 2.673 0.035 - 1TET C9 10 3.844 2.548 0.006 - 1TET O2 11 3.744 2.537 -0.092 - 1TET C10 12 3.694 2.408 -0.127 - 1TET C11 13 3.898 2.445 0.087 - 1TET C12 14 3.992 2.462 0.184 - 1TET C13 15 4.031 2.840 0.145 - 1TET C14 16 4.168 2.883 0.141 - 1TET C15 17 4.209 3.014 0.147 - 1TET C16 18 4.115 3.119 0.155 - 1TET C17 19 3.977 3.077 0.163 - 1TET C18 20 3.941 2.939 0.164 - 1TET C19 21 3.856 3.173 0.171 - 1TET N1 22 3.833 3.245 0.044 - 1TET C20 23 3.878 3.270 0.289 - 1TET C21 24 4.111 2.713 0.413 - 1TET C22 25 4.207 2.734 0.506 - 1TET H1 26 4.408 2.464 0.465 - 1TET H2 27 4.261 2.447 0.261 - 1TET H3 28 3.858 2.757 -0.022 - 1TET H4 29 3.777 2.339 -0.145 - 1TET H5 30 3.629 2.418 -0.215 - 1TET H6 31 3.634 2.376 -0.042 - 1TET H7 32 3.860 2.344 0.082 - 1TET H8 33 4.011 2.380 0.251 - 1TET H9 34 4.250 2.814 0.138 - 1TET H10 35 4.314 3.037 0.151 - 1TET H11 36 4.158 3.218 0.153 - 1TET H12 37 3.838 2.914 0.185 - 1TET H13 38 3.770 3.107 0.193 - 1TET H14 39 3.857 3.345 0.041 - 1TET H15 40 3.962 3.337 0.268 - 1TET H16 41 3.908 3.214 0.379 - 1TET H17 42 3.792 3.335 0.307 - 1TET H18 43 4.023 2.776 0.407 - 1TET H19 44 4.204 2.825 0.567 - 2TET C23 45 3.738 3.211 -0.046 - 2TET O3 46 3.679 3.103 -0.025 - 2TET C24 47 3.717 3.286 -0.175 - 2TET C25 48 3.631 3.236 -0.271 - 2TET C26 49 3.611 3.304 -0.391 - 2TET C27 50 3.676 3.430 -0.422 - 2TET C28 51 3.653 3.503 -0.551 - 2TET C29 52 3.758 3.562 -0.623 - 2TET C30 53 3.718 3.648 -0.730 - 2TET C31 54 3.582 3.672 -0.770 - 2TET O4 55 3.544 3.749 -0.876 - 2TET C32 56 3.637 3.779 -0.980 - 2TET C33 57 3.487 3.601 -0.701 - 2TET C34 58 3.518 3.518 -0.589 - 2TET C35 59 3.905 3.548 -0.592 - 2TET C36 60 3.961 3.420 -0.567 - 2TET C37 61 4.094 3.401 -0.543 - 2TET C38 62 4.181 3.515 -0.553 - 2TET C39 63 4.131 3.642 -0.581 - 2TET C40 64 3.990 3.659 -0.590 - 2TET C41 65 4.223 3.761 -0.591 - 2TET N2 66 4.231 3.815 -0.456 - 2TET C42 67 4.187 3.869 -0.694 - 2TET C43 68 3.764 3.477 -0.323 - 2TET C44 69 3.787 3.409 -0.205 - 2TET H20 70 3.596 3.133 -0.282 - 2TET H21 71 3.559 3.259 -0.475 - 2TET H22 72 3.791 3.695 -0.794 - 2TET H23 73 3.574 3.799 -1.068 - 2TET H24 74 3.712 3.705 -1.005 - 2TET H25 75 3.691 3.874 -0.972 - 2TET H26 76 3.383 3.615 -0.724 - 2TET H27 77 3.436 3.477 -0.531 - 2TET H28 78 3.892 3.336 -0.554 - 2TET H29 79 4.132 3.303 -0.517 - 2TET H30 80 4.288 3.497 -0.541 - 2TET H31 81 3.953 3.760 -0.603 - 2TET H32 82 4.318 3.725 -0.632 - 2TET H33 83 4.157 3.790 -0.390 - 2TET H34 84 4.236 3.967 -0.689 - 2TET H35 85 4.080 3.893 -0.686 - 2TET H36 86 4.198 3.839 -0.799 - 2TET H37 87 3.823 3.567 -0.334 - 2TET H38 88 3.857 3.440 -0.129 - 3TET C45 89 4.343 3.874 -0.398 - 3TET O5 90 4.446 3.886 -0.467 - 3TET C46 91 4.336 3.939 -0.263 - 3TET C47 92 4.448 4.007 -0.213 - 3TET C48 93 4.444 4.071 -0.090 - 3TET C49 94 4.326 4.068 -0.015 - 3TET C50 95 4.326 4.132 0.114 - 3TET C51 96 4.279 4.056 0.228 - 3TET C52 97 4.256 4.135 0.343 - 3TET C53 98 4.278 4.277 0.351 - 3TET O6 99 4.235 4.333 0.472 - 3TET C54 100 4.260 4.476 0.492 - 3TET C55 101 4.328 4.344 0.242 - 3TET C56 102 4.361 4.267 0.122 - 3TET C57 103 4.255 3.912 0.232 - 3TET C58 104 4.354 3.821 0.196 - 3TET C59 105 4.337 3.685 0.208 - 3TET C60 106 4.207 3.634 0.254 - 3TET C61 107 4.104 3.722 0.284 - 3TET C62 108 4.130 3.856 0.268 - 3TET C63 109 3.964 3.682 0.324 - 3TET N3 110 3.878 3.730 0.216 - 3TET C64 111 3.912 3.724 0.457 - 3TET C65 112 4.213 4.005 -0.066 - 3TET C66 113 4.216 3.942 -0.190 - 3TET H39 114 4.532 4.008 -0.281 - 3TET H40 115 4.535 4.121 -0.060 - 3TET H41 116 4.211 4.087 0.429 - 3TET H42 117 4.368 4.493 0.488 - 3TET H43 118 4.225 4.508 0.591 - 3TET H44 119 4.214 4.534 0.413 - 3TET H45 120 4.361 4.447 0.241 - 3TET H46 121 4.410 4.323 0.043 - 3TET H47 122 4.454 3.850 0.165 - 3TET H48 123 4.415 3.621 0.170 - 3TET H49 124 4.181 3.529 0.256 - 3TET H50 125 4.069 3.940 0.300 - 3TET H51 126 3.963 3.574 0.330 - 3TET H52 127 3.857 3.830 0.216 - 3TET H53 128 3.971 3.672 0.532 - 3TET H54 129 3.804 3.718 0.469 - 3TET H55 130 3.939 3.829 0.476 - 3TET H56 131 4.128 4.007 0.000 - 3TET H57 132 4.126 3.886 -0.212 - 4TET C67 133 3.819 3.653 0.120 - 4TET O7 134 3.836 3.531 0.115 - 4TET C68 135 3.732 3.713 0.018 - 4TET C69 136 3.620 3.651 -0.026 - 4TET C70 137 3.537 3.714 -0.122 - 4TET C71 138 3.563 3.844 -0.170 - 4TET C72 139 3.481 3.902 -0.281 - 4TET C73 140 3.427 4.038 -0.280 - 4TET C74 141 3.353 4.080 -0.393 - 4TET C75 142 3.333 4.002 -0.508 - 4TET O8 143 3.275 4.058 -0.623 - 4TET C76 144 3.298 3.993 -0.749 - 4TET C77 145 3.391 3.875 -0.504 - 4TET C78 146 3.465 3.822 -0.393 - 4TET C79 147 3.441 4.131 -0.165 - 4TET C80 148 3.463 4.266 -0.186 - 4TET C81 149 3.471 4.357 -0.079 - 4TET C82 150 3.462 4.309 0.055 - 4TET C83 151 3.426 4.179 0.082 - 4TET C84 152 3.414 4.092 -0.034 - 4TET C85 153 3.409 4.128 0.224 - 4TET N4 154 3.520 4.035 0.254 - 4TET C86 155 3.274 4.056 0.241 - 4TET C87 156 3.675 3.909 -0.121 - 4TET C88 157 3.757 3.846 -0.028 - 4TET H58 158 3.592 3.549 0.001 - 4TET H59 159 3.447 3.665 -0.159 - 4TET H60 160 3.314 4.179 -0.412 - 4TET H61 161 3.244 3.898 -0.751 - 4TET H62 162 3.407 3.981 -0.758 - 4TET H63 163 3.272 4.053 -0.835 - 4TET H64 164 3.381 3.808 -0.589 - 4TET H65 165 3.516 3.726 -0.397 - 4TET H66 166 3.493 4.303 -0.284 - 4TET H67 167 3.503 4.461 -0.086 - 4TET H68 168 3.481 4.383 0.133 - 4TET H69 169 3.394 3.986 -0.027 - 4TET H70 170 3.410 4.210 0.296 - 4TET H71 171 3.524 3.940 0.220 - 4TET H72 172 3.190 4.124 0.234 - 4TET H73 173 3.272 4.005 0.337 - 4TET H74 174 3.263 3.974 0.169 - 4TET H75 175 3.697 4.011 -0.151 - 4TET H76 176 3.837 3.908 0.011 - 5CAP C89 177 4.490 2.799 0.838 - 5CAP O9 178 4.399 2.790 0.721 - 5CAP H77 179 4.469 2.897 0.881 - 5CAP H78 180 4.595 2.786 0.811 - 5CAP H79 181 4.460 2.731 0.920 - 6CAP C90 182 3.871 4.262 0.214 - 6CAP C91 183 3.791 4.265 0.350 - 6CAP C92 184 3.774 4.410 0.372 - 6CAP C93 185 3.872 4.207 0.463 - 6CAP O10 186 3.663 4.211 0.330 - 6CAP C94 187 3.640 4.080 0.301 - 6CAP O11 188 3.724 3.992 0.298 - 6CAP H80 189 3.807 4.304 0.135 - 6CAP H81 190 3.905 4.160 0.186 - 6CAP H82 191 3.958 4.326 0.217 - 6CAP H83 192 3.866 4.466 0.388 - 6CAP H84 193 3.711 4.424 0.461 - 6CAP H85 194 3.724 4.465 0.291 - 6CAP H86 195 3.810 4.213 0.553 - 6CAP H87 196 3.892 4.100 0.446 - 6CAP H88 197 3.969 4.256 0.476 - 4.35746 4.35746 4.35746 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162000.0 - 197 - 1TET C1 1 4.356 3.000 0.700 - 1TET O1 2 4.288 3.083 0.757 - 1TET C2 3 4.286 2.930 0.589 - 1TET C3 4 4.157 2.965 0.546 - 1TET C4 5 4.093 2.887 0.449 - 1TET C5 6 4.156 2.774 0.391 - 1TET C6 7 4.099 2.694 0.282 - 1TET C7 8 4.029 2.743 0.160 - 1TET C8 9 3.981 2.653 0.072 - 1TET C9 10 3.992 2.514 0.088 - 1TET O2 11 3.935 2.420 0.005 - 1TET C10 12 3.986 2.432 -0.130 - 1TET C11 13 4.047 2.466 0.211 - 1TET C12 14 4.092 2.555 0.310 - 1TET C13 15 4.014 2.883 0.127 - 1TET C14 16 4.124 2.969 0.125 - 1TET C15 17 4.105 3.107 0.107 - 1TET C16 18 3.977 3.157 0.102 - 1TET C17 19 3.866 3.073 0.104 - 1TET C18 20 3.888 2.935 0.111 - 1TET C19 21 3.719 3.122 0.106 - 1TET N1 22 3.699 3.210 -0.007 - 1TET C20 23 3.685 3.205 0.237 - 1TET C21 24 4.278 2.744 0.433 - 1TET C22 25 4.349 2.811 0.532 - 1TET H1 26 4.106 3.046 0.598 - 1TET H2 27 3.994 2.915 0.412 - 1TET H3 28 3.933 2.692 -0.017 - 1TET H4 29 4.096 2.423 -0.122 - 1TET H5 30 3.960 2.526 -0.178 - 1TET H6 31 3.943 2.345 -0.181 - 1TET H7 32 4.044 2.361 0.236 - 1TET H8 33 4.136 2.524 0.405 - 1TET H9 34 4.224 2.928 0.129 - 1TET H10 35 4.192 3.172 0.110 - 1TET H11 36 3.956 3.263 0.093 - 1TET H12 37 3.798 2.873 0.115 - 1TET H13 38 3.651 3.037 0.107 - 1TET H14 39 3.754 3.296 -0.006 - 1TET H15 40 3.664 3.146 0.326 - 1TET H16 41 3.592 3.261 0.220 - 1TET H17 42 3.769 3.273 0.252 - 1TET H18 43 4.331 2.661 0.385 - 1TET H19 44 4.445 2.775 0.564 - 2TET C23 45 3.662 3.162 -0.137 - 2TET O3 46 3.634 3.045 -0.149 - 2TET C24 47 3.659 3.243 -0.262 - 2TET C25 48 3.712 3.372 -0.252 - 2TET C26 49 3.696 3.462 -0.357 - 2TET C27 50 3.655 3.418 -0.481 - 2TET C28 51 3.641 3.511 -0.592 - 2TET C29 52 3.752 3.580 -0.651 - 2TET C30 53 3.724 3.658 -0.763 - 2TET C31 54 3.599 3.691 -0.809 - 2TET O4 55 3.590 3.777 -0.912 - 2TET C32 56 3.461 3.816 -0.951 - 2TET C33 57 3.488 3.621 -0.746 - 2TET C34 58 3.512 3.527 -0.648 - 2TET C35 59 3.896 3.551 -0.623 - 2TET C36 60 3.941 3.419 -0.596 - 2TET C37 61 4.073 3.396 -0.587 - 2TET C38 62 4.169 3.499 -0.596 - 2TET C39 63 4.128 3.629 -0.612 - 2TET C40 64 3.987 3.651 -0.624 - 2TET C41 65 4.232 3.740 -0.616 - 2TET N2 66 4.216 3.807 -0.486 - 2TET C42 67 4.215 3.839 -0.737 - 2TET C43 68 3.619 3.285 -0.503 - 2TET C44 69 3.615 3.199 -0.389 - 2TET H20 70 3.763 3.410 -0.164 - 2TET H21 71 3.735 3.564 -0.348 - 2TET H22 72 3.799 3.697 -0.830 - 2TET H23 73 3.394 3.846 -0.871 - 2TET H24 74 3.415 3.726 -0.994 - 2TET H25 75 3.459 3.897 -1.025 - 2TET H26 76 3.385 3.641 -0.777 - 2TET H27 77 3.427 3.480 -0.602 - 2TET H28 78 3.874 3.333 -0.597 - 2TET H29 79 4.113 3.298 -0.565 - 2TET H30 80 4.274 3.482 -0.577 - 2TET H31 81 3.958 3.754 -0.635 - 2TET H32 82 4.332 3.698 -0.627 - 2TET H33 83 4.152 3.765 -0.419 - 2TET H34 84 4.202 3.793 -0.836 - 2TET H35 85 4.304 3.901 -0.738 - 2TET H36 86 4.123 3.897 -0.729 - 2TET H37 87 3.589 3.244 -0.599 - 2TET H38 88 3.579 3.097 -0.396 - 3TET C45 89 4.314 3.890 -0.429 - 3TET O5 90 4.417 3.908 -0.490 - 3TET C46 91 4.309 3.935 -0.286 - 3TET C47 92 4.198 3.893 -0.206 - 3TET C48 93 4.190 3.934 -0.071 - 3TET C49 94 4.285 4.019 -0.018 - 3TET C50 95 4.271 4.075 0.122 - 3TET C51 96 4.238 3.996 0.231 - 3TET C52 97 4.217 4.060 0.355 - 3TET C53 98 4.223 4.199 0.381 - 3TET O6 99 4.184 4.252 0.503 - 3TET C54 100 4.190 4.400 0.519 - 3TET C55 101 4.269 4.275 0.274 - 3TET C56 102 4.292 4.213 0.147 - 3TET C57 103 4.225 3.849 0.224 - 3TET C58 104 4.334 3.767 0.185 - 3TET C59 105 4.319 3.630 0.189 - 3TET C60 106 4.191 3.574 0.214 - 3TET C61 107 4.087 3.651 0.261 - 3TET C62 108 4.111 3.792 0.263 - 3TET C63 109 3.956 3.586 0.293 - 3TET N3 110 3.855 3.650 0.214 - 3TET C64 111 3.926 3.593 0.438 - 3TET C65 112 4.391 4.059 -0.100 - 3TET C66 113 4.410 4.018 -0.225 - 3TET H39 114 4.117 3.833 -0.246 - 3TET H40 115 4.101 3.912 -0.014 - 3TET H41 116 4.188 3.999 0.439 - 3TET H42 117 4.182 4.433 0.623 - 3TET H43 118 4.105 4.448 0.468 - 3TET H44 119 4.277 4.445 0.469 - 3TET H45 120 4.285 4.383 0.279 - 3TET H46 121 4.326 4.271 0.063 - 3TET H47 122 4.427 3.810 0.152 - 3TET H48 123 4.402 3.567 0.158 - 3TET H49 124 4.177 3.467 0.205 - 3TET H50 125 4.036 3.865 0.293 - 3TET H51 126 3.968 3.481 0.265 - 3TET H52 127 3.829 3.746 0.229 - 3TET H53 128 4.002 3.547 0.502 - 3TET H54 129 3.832 3.540 0.451 - 3TET H55 130 3.919 3.696 0.477 - 3TET H56 131 4.462 4.131 -0.060 - 3TET H57 132 4.497 4.044 -0.283 - 4TET C67 133 3.794 3.593 0.103 - 4TET O7 134 3.810 3.471 0.077 - 4TET C68 135 3.726 3.681 0.012 - 4TET C69 136 3.616 3.634 -0.065 - 4TET C70 137 3.549 3.717 -0.156 - 4TET C71 138 3.594 3.846 -0.185 - 4TET C72 139 3.527 3.927 -0.291 - 4TET C73 140 3.497 4.064 -0.275 - 4TET C74 141 3.459 4.137 -0.391 - 4TET C75 142 3.444 4.076 -0.519 - 4TET O8 143 3.411 4.160 -0.617 - 4TET C76 144 3.400 4.096 -0.750 - 4TET C77 145 3.470 3.938 -0.524 - 4TET C78 146 3.512 3.867 -0.415 - 4TET C79 147 3.503 4.132 -0.146 - 4TET C80 148 3.559 4.259 -0.140 - 4TET C81 149 3.569 4.328 -0.019 - 4TET C82 150 3.532 4.265 0.101 - 4TET C83 151 3.476 4.137 0.103 - 4TET C84 152 3.460 4.068 -0.020 - 4TET C85 153 3.459 4.068 0.236 - 4TET N4 154 3.560 3.973 0.254 - 4TET C86 155 3.326 3.994 0.243 - 4TET C87 156 3.693 3.896 -0.094 - 4TET C88 157 3.764 3.812 -0.002 - 4TET H58 158 3.582 3.533 -0.045 - 4TET H59 159 3.461 3.680 -0.209 - 4TET H60 160 3.438 4.243 -0.391 - 4TET H61 161 3.488 4.033 -0.772 - 4TET H62 162 3.398 4.183 -0.817 - 4TET H63 163 3.309 4.036 -0.763 - 4TET H64 164 3.445 3.885 -0.615 - 4TET H65 165 3.536 3.762 -0.432 - 4TET H66 166 3.605 4.310 -0.224 - 4TET H67 167 3.599 4.432 -0.026 - 4TET H68 168 3.556 4.304 0.200 - 4TET H69 169 3.412 3.970 -0.033 - 4TET H70 170 3.459 4.145 0.314 - 4TET H71 171 3.585 3.910 0.178 - 4TET H72 172 3.299 3.957 0.342 - 4TET H73 173 3.330 3.905 0.181 - 4TET H74 174 3.243 4.054 0.206 - 4TET H75 175 3.729 3.998 -0.101 - 4TET H76 176 3.851 3.853 0.050 - 5CAP C89 177 4.533 3.036 0.835 - 5CAP O9 178 4.471 2.951 0.741 - 5CAP H77 179 4.499 3.018 0.937 - 5CAP H78 180 4.527 3.143 0.817 - 5CAP H79 181 4.641 3.015 0.838 - 6CAP C90 182 3.769 4.301 0.493 - 6CAP C91 183 3.810 4.168 0.419 - 6CAP C92 184 3.891 4.076 0.511 - 6CAP C93 185 3.889 4.207 0.293 - 6CAP O10 186 3.681 4.112 0.389 - 6CAP C94 187 3.675 4.000 0.320 - 6CAP O11 188 3.766 3.924 0.291 - 6CAP H80 189 3.699 4.280 0.574 - 6CAP H81 190 3.720 4.374 0.426 - 6CAP H82 191 3.852 4.356 0.540 - 6CAP H83 192 3.958 4.005 0.461 - 6CAP H84 193 3.824 4.026 0.582 - 6CAP H85 194 3.954 4.146 0.566 - 6CAP H86 195 3.975 4.262 0.332 - 6CAP H87 196 3.920 4.123 0.231 - 6CAP H88 197 3.837 4.275 0.224 - 4.36689 4.36689 4.36689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 166000.0 - 197 - 1TET C1 1 4.371 3.044 0.716 - 1TET O1 2 4.291 3.122 0.777 - 1TET C2 3 4.314 2.970 0.603 - 1TET C3 4 4.175 2.981 0.570 - 1TET C4 5 4.121 2.898 0.473 - 1TET C5 6 4.199 2.808 0.398 - 1TET C6 7 4.142 2.720 0.294 - 1TET C7 8 4.065 2.768 0.184 - 1TET C8 9 4.004 2.673 0.103 - 1TET C9 10 4.017 2.538 0.122 - 1TET O2 11 3.943 2.451 0.044 - 1TET C10 12 3.989 2.314 0.006 - 1TET C11 13 4.092 2.491 0.228 - 1TET C12 14 4.151 2.585 0.311 - 1TET C13 15 4.032 2.912 0.154 - 1TET C14 16 4.131 3.018 0.157 - 1TET C15 17 4.101 3.150 0.142 - 1TET C16 18 3.960 3.180 0.121 - 1TET C17 19 3.866 3.085 0.114 - 1TET C18 20 3.900 2.949 0.131 - 1TET C19 21 3.720 3.116 0.082 - 1TET N1 22 3.717 3.210 -0.033 - 1TET C20 23 3.647 3.189 0.194 - 1TET C21 24 4.335 2.795 0.434 - 1TET C22 25 4.392 2.869 0.533 - 1TET H1 26 4.110 3.049 0.623 - 1TET H2 27 4.014 2.902 0.454 - 1TET H3 28 3.939 2.696 0.018 - 1TET H4 29 3.996 2.255 0.099 - 1TET H5 30 4.081 2.322 -0.051 - 1TET H6 31 3.919 2.266 -0.063 - 1TET H7 32 4.104 2.385 0.245 - 1TET H8 33 4.199 2.541 0.399 - 1TET H9 34 4.237 2.997 0.165 - 1TET H10 35 4.172 3.231 0.148 - 1TET H11 36 3.944 3.286 0.101 - 1TET H12 37 3.816 2.880 0.138 - 1TET H13 38 3.659 3.028 0.061 - 1TET H14 39 3.777 3.291 -0.015 - 1TET H15 40 3.610 3.122 0.272 - 1TET H16 41 3.566 3.247 0.149 - 1TET H17 42 3.715 3.261 0.240 - 1TET H18 43 4.392 2.721 0.378 - 1TET H19 44 4.499 2.856 0.552 - 2TET C23 45 3.674 3.182 -0.160 - 2TET O3 46 3.643 3.065 -0.187 - 2TET C24 47 3.668 3.281 -0.265 - 2TET C25 48 3.720 3.407 -0.259 - 2TET C26 49 3.711 3.489 -0.373 - 2TET C27 50 3.646 3.451 -0.490 - 2TET C28 51 3.625 3.545 -0.609 - 2TET C29 52 3.731 3.611 -0.676 - 2TET C30 53 3.696 3.696 -0.784 - 2TET C31 54 3.563 3.722 -0.827 - 2TET O4 55 3.551 3.801 -0.937 - 2TET C32 56 3.418 3.821 -0.989 - 2TET C33 57 3.460 3.653 -0.766 - 2TET C34 58 3.495 3.563 -0.659 - 2TET C35 59 3.873 3.577 -0.658 - 2TET C36 60 3.909 3.441 -0.655 - 2TET C37 61 4.046 3.404 -0.649 - 2TET C38 62 4.142 3.514 -0.638 - 2TET C39 63 4.104 3.653 -0.645 - 2TET C40 64 3.969 3.682 -0.644 - 2TET C41 65 4.214 3.759 -0.633 - 2TET N2 66 4.211 3.834 -0.513 - 2TET C42 67 4.200 3.853 -0.751 - 2TET C43 68 3.601 3.324 -0.495 - 2TET C44 69 3.609 3.240 -0.387 - 2TET H20 70 3.772 3.444 -0.172 - 2TET H21 71 3.745 3.592 -0.357 - 2TET H22 72 3.776 3.747 -0.838 - 2TET H23 73 3.364 3.728 -1.001 - 2TET H24 74 3.429 3.865 -1.089 - 2TET H25 75 3.366 3.896 -0.927 - 2TET H26 76 3.357 3.659 -0.798 - 2TET H27 77 3.412 3.520 -0.604 - 2TET H28 78 3.835 3.368 -0.683 - 2TET H29 79 4.084 3.304 -0.667 - 2TET H30 80 4.248 3.490 -0.639 - 2TET H31 81 3.938 3.785 -0.640 - 2TET H32 82 4.306 3.703 -0.644 - 2TET H33 83 4.121 3.856 -0.470 - 2TET H34 84 4.097 3.889 -0.754 - 2TET H35 85 4.216 3.803 -0.847 - 2TET H36 86 4.259 3.945 -0.744 - 2TET H37 87 3.550 3.287 -0.584 - 2TET H38 88 3.557 3.145 -0.406 - 3TET C45 89 4.320 3.876 -0.433 - 3TET O5 90 4.424 3.874 -0.498 - 3TET C46 91 4.312 3.933 -0.298 - 3TET C47 92 4.195 3.944 -0.223 - 3TET C48 93 4.199 3.981 -0.088 - 3TET C49 94 4.318 4.023 -0.021 - 3TET C50 95 4.303 4.077 0.114 - 3TET C51 96 4.258 3.992 0.218 - 3TET C52 97 4.251 4.051 0.351 - 3TET C53 98 4.262 4.189 0.368 - 3TET O6 99 4.243 4.238 0.497 - 3TET C54 100 4.214 4.379 0.503 - 3TET C55 101 4.303 4.269 0.259 - 3TET C56 102 4.329 4.213 0.132 - 3TET C57 103 4.239 3.837 0.204 - 3TET C58 104 4.322 3.750 0.130 - 3TET C59 105 4.295 3.610 0.122 - 3TET C60 106 4.180 3.557 0.175 - 3TET C61 107 4.083 3.640 0.240 - 3TET C62 108 4.119 3.776 0.254 - 3TET C63 109 3.943 3.592 0.282 - 3TET N3 110 3.849 3.658 0.195 - 3TET C64 111 3.921 3.633 0.421 - 3TET C65 112 4.436 3.997 -0.096 - 3TET C66 113 4.435 3.960 -0.229 - 3TET H39 114 4.094 3.922 -0.258 - 3TET H40 115 4.105 3.982 -0.032 - 3TET H41 116 4.227 3.988 0.435 - 3TET H42 117 4.181 4.402 0.605 - 3TET H43 118 4.140 4.405 0.427 - 3TET H44 119 4.305 4.437 0.487 - 3TET H45 120 4.336 4.370 0.280 - 3TET H46 121 4.378 4.283 0.065 - 3TET H47 122 4.414 3.778 0.083 - 3TET H48 123 4.372 3.553 0.072 - 3TET H49 124 4.168 3.450 0.156 - 3TET H50 125 4.040 3.842 0.291 - 3TET H51 126 3.934 3.484 0.277 - 3TET H52 127 3.827 3.755 0.216 - 3TET H53 128 3.936 3.739 0.438 - 3TET H54 129 3.985 3.579 0.492 - 3TET H55 130 3.820 3.611 0.456 - 3TET H56 131 4.534 4.005 -0.051 - 3TET H57 132 4.527 3.941 -0.284 - 4TET C67 133 3.789 3.597 0.083 - 4TET O7 134 3.802 3.478 0.057 - 4TET C68 135 3.728 3.684 -0.015 - 4TET C69 136 3.615 3.643 -0.084 - 4TET C70 137 3.551 3.722 -0.172 - 4TET C71 138 3.600 3.849 -0.204 - 4TET C72 139 3.538 3.925 -0.316 - 4TET C73 140 3.513 4.065 -0.306 - 4TET C74 141 3.459 4.139 -0.412 - 4TET C75 142 3.435 4.071 -0.536 - 4TET O8 143 3.387 4.149 -0.640 - 4TET C76 144 3.370 4.094 -0.772 - 4TET C77 145 3.460 3.935 -0.547 - 4TET C78 146 3.503 3.862 -0.436 - 4TET C79 147 3.522 4.145 -0.177 - 4TET C80 148 3.576 4.276 -0.179 - 4TET C81 149 3.608 4.348 -0.062 - 4TET C82 150 3.588 4.286 0.060 - 4TET C83 151 3.531 4.157 0.070 - 4TET C84 152 3.495 4.089 -0.051 - 4TET C85 153 3.500 4.096 0.205 - 4TET N4 154 3.587 3.983 0.220 - 4TET C86 155 3.355 4.048 0.223 - 4TET C87 156 3.714 3.889 -0.138 - 4TET C88 157 3.782 3.809 -0.046 - 4TET H58 158 3.575 3.542 -0.070 - 4TET H59 159 3.462 3.679 -0.217 - 4TET H60 160 3.432 4.244 -0.400 - 4TET H61 161 3.463 4.057 -0.817 - 4TET H62 162 3.337 4.175 -0.839 - 4TET H63 163 3.293 4.015 -0.774 - 4TET H64 164 3.433 3.881 -0.637 - 4TET H65 165 3.525 3.757 -0.447 - 4TET H66 166 3.591 4.319 -0.278 - 4TET H67 167 3.655 4.446 -0.071 - 4TET H68 168 3.611 4.344 0.149 - 4TET H69 169 3.439 3.995 -0.042 - 4TET H70 170 3.513 4.178 0.276 - 4TET H71 171 3.612 3.926 0.140 - 4TET H72 172 3.331 3.963 0.159 - 4TET H73 173 3.286 4.129 0.196 - 4TET H74 174 3.343 4.040 0.332 - 4TET H75 175 3.759 3.987 -0.147 - 4TET H76 176 3.872 3.845 0.003 - 5CAP C89 177 4.557 3.053 0.876 - 5CAP O9 178 4.503 3.034 0.739 - 5CAP H77 179 4.503 2.985 0.943 - 5CAP H78 180 4.550 3.158 0.903 - 5CAP H79 181 4.662 3.023 0.885 - 6CAP C90 182 3.716 4.179 0.633 - 6CAP C91 183 3.756 4.060 0.534 - 6CAP C92 184 3.712 3.932 0.603 - 6CAP C93 185 3.901 4.072 0.509 - 6CAP O10 186 3.679 4.080 0.413 - 6CAP C94 187 3.686 3.985 0.314 - 6CAP O11 188 3.780 3.908 0.293 - 6CAP H80 189 3.756 4.162 0.733 - 6CAP H81 190 3.607 4.187 0.631 - 6CAP H82 191 3.759 4.272 0.594 - 6CAP H83 192 3.612 3.917 0.562 - 6CAP H84 193 3.718 3.934 0.712 - 6CAP H85 194 3.769 3.842 0.577 - 6CAP H86 195 3.946 3.976 0.482 - 6CAP H87 196 3.920 4.146 0.431 - 6CAP H88 197 3.957 4.112 0.593 - 4.35600 4.35600 4.35600 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170000.0 - 197 - 1TET C1 1 4.521 2.916 0.569 - 1TET O1 2 4.637 2.926 0.523 - 1TET C2 3 4.417 2.856 0.470 - 1TET C3 4 4.451 2.775 0.358 - 1TET C4 5 4.352 2.714 0.275 - 1TET C5 6 4.214 2.746 0.294 - 1TET C6 7 4.113 2.684 0.207 - 1TET C7 8 4.010 2.754 0.135 - 1TET C8 9 3.917 2.685 0.063 - 1TET C9 10 3.924 2.543 0.048 - 1TET O2 11 3.831 2.484 -0.035 - 1TET C10 12 3.813 2.344 -0.023 - 1TET C11 13 4.029 2.472 0.114 - 1TET C12 14 4.117 2.544 0.194 - 1TET C13 15 4.000 2.902 0.130 - 1TET C14 16 4.106 2.984 0.109 - 1TET C15 17 4.102 3.124 0.104 - 1TET C16 18 3.977 3.190 0.119 - 1TET C17 19 3.864 3.109 0.134 - 1TET C18 20 3.876 2.967 0.138 - 1TET C19 21 3.724 3.171 0.146 - 1TET N1 22 3.709 3.254 0.024 - 1TET C20 23 3.711 3.261 0.274 - 1TET C21 24 4.180 2.839 0.394 - 1TET C22 25 4.281 2.895 0.481 - 1TET H1 26 4.557 2.763 0.336 - 1TET H2 27 4.382 2.650 0.194 - 1TET H3 28 3.834 2.731 0.011 - 1TET H4 29 3.897 2.282 -0.056 - 1TET H5 30 3.727 2.318 -0.085 - 1TET H6 31 3.789 2.312 0.078 - 1TET H7 32 4.031 2.364 0.103 - 1TET H8 33 4.183 2.479 0.251 - 1TET H9 34 4.206 2.944 0.111 - 1TET H10 35 4.193 3.182 0.100 - 1TET H11 36 3.970 3.297 0.105 - 1TET H12 37 3.786 2.909 0.152 - 1TET H13 38 3.643 3.097 0.140 - 1TET H14 39 3.767 3.337 0.019 - 1TET H15 40 3.803 3.317 0.291 - 1TET H16 41 3.690 3.209 0.367 - 1TET H17 42 3.624 3.325 0.250 - 1TET H18 43 4.075 2.865 0.406 - 1TET H19 44 4.244 2.953 0.565 - 2TET C23 45 3.644 3.208 -0.087 - 2TET O3 46 3.561 3.115 -0.088 - 2TET C24 47 3.662 3.278 -0.216 - 2TET C25 48 3.731 3.402 -0.224 - 2TET C26 49 3.727 3.467 -0.351 - 2TET C27 50 3.675 3.407 -0.466 - 2TET C28 51 3.658 3.485 -0.593 - 2TET C29 52 3.766 3.555 -0.660 - 2TET C30 53 3.733 3.625 -0.773 - 2TET C31 54 3.609 3.642 -0.822 - 2TET O4 55 3.601 3.715 -0.940 - 2TET C32 56 3.468 3.751 -0.982 - 2TET C33 57 3.500 3.575 -0.753 - 2TET C34 58 3.529 3.495 -0.643 - 2TET C35 59 3.907 3.541 -0.626 - 2TET C36 60 3.966 3.414 -0.601 - 2TET C37 61 4.098 3.391 -0.584 - 2TET C38 62 4.181 3.504 -0.585 - 2TET C39 63 4.136 3.634 -0.606 - 2TET C40 64 3.993 3.646 -0.629 - 2TET C41 65 4.230 3.759 -0.600 - 2TET N2 66 4.223 3.815 -0.468 - 2TET C42 67 4.198 3.867 -0.709 - 2TET C43 68 3.626 3.277 -0.460 - 2TET C44 69 3.619 3.218 -0.335 - 2TET H20 70 3.785 3.440 -0.137 - 2TET H21 71 3.771 3.566 -0.363 - 2TET H22 72 3.815 3.670 -0.831 - 2TET H23 73 3.416 3.797 -0.898 - 2TET H24 74 3.415 3.659 -1.012 - 2TET H25 75 3.475 3.826 -1.061 - 2TET H26 76 3.397 3.569 -0.787 - 2TET H27 77 3.448 3.442 -0.594 - 2TET H28 78 3.899 3.338 -0.567 - 2TET H29 79 4.135 3.294 -0.550 - 2TET H30 80 4.284 3.486 -0.556 - 2TET H31 81 3.949 3.741 -0.653 - 2TET H32 82 4.332 3.722 -0.615 - 2TET H33 83 4.153 3.773 -0.407 - 2TET H34 84 4.280 3.940 -0.707 - 2TET H35 85 4.098 3.907 -0.690 - 2TET H36 86 4.211 3.814 -0.805 - 2TET H37 87 3.585 3.235 -0.551 - 2TET H38 88 3.562 3.125 -0.347 - 3TET C45 89 4.324 3.872 -0.400 - 3TET O5 90 4.424 3.892 -0.467 - 3TET C46 91 4.310 3.910 -0.254 - 3TET C47 92 4.192 3.885 -0.178 - 3TET C48 93 4.188 3.939 -0.045 - 3TET C49 94 4.301 3.997 0.018 - 3TET C50 95 4.298 4.053 0.154 - 3TET C51 96 4.249 3.988 0.271 - 3TET C52 97 4.247 4.054 0.390 - 3TET C53 98 4.290 4.191 0.408 - 3TET O6 99 4.277 4.253 0.528 - 3TET C54 100 4.294 4.393 0.534 - 3TET C55 101 4.346 4.254 0.292 - 3TET C56 102 4.347 4.188 0.170 - 3TET C57 103 4.205 3.844 0.260 - 3TET C58 104 4.292 3.748 0.209 - 3TET C59 105 4.256 3.615 0.202 - 3TET C60 106 4.135 3.573 0.256 - 3TET C61 107 4.049 3.660 0.313 - 3TET C62 108 4.089 3.798 0.318 - 3TET C63 109 3.912 3.617 0.346 - 3TET N3 110 3.821 3.681 0.247 - 3TET C64 111 3.868 3.657 0.485 - 3TET C65 112 4.412 4.011 -0.058 - 3TET C66 113 4.415 3.979 -0.193 - 3TET H39 114 4.105 3.842 -0.226 - 3TET H40 115 4.095 3.931 0.011 - 3TET H41 116 4.213 4.001 0.479 - 3TET H42 117 4.212 4.443 0.480 - 3TET H43 118 4.389 4.432 0.496 - 3TET H44 119 4.284 4.432 0.636 - 3TET H45 120 4.373 4.358 0.301 - 3TET H46 121 4.382 4.248 0.086 - 3TET H47 122 4.393 3.777 0.181 - 3TET H48 123 4.324 3.547 0.151 - 3TET H49 124 4.113 3.469 0.237 - 3TET H50 125 4.021 3.875 0.354 - 3TET H51 126 3.902 3.508 0.338 - 3TET H52 127 3.793 3.777 0.267 - 3TET H53 128 3.851 3.765 0.489 - 3TET H54 129 3.942 3.627 0.560 - 3TET H55 130 3.770 3.613 0.505 - 3TET H56 131 4.500 4.059 -0.015 - 3TET H57 132 4.502 3.990 -0.256 - 4TET C67 133 3.775 3.625 0.131 - 4TET O7 134 3.818 3.512 0.100 - 4TET C68 135 3.707 3.706 0.024 - 4TET C69 136 3.606 3.642 -0.053 - 4TET C70 137 3.540 3.721 -0.143 - 4TET C71 138 3.578 3.854 -0.173 - 4TET C72 139 3.513 3.928 -0.283 - 4TET C73 140 3.474 4.061 -0.276 - 4TET C74 141 3.417 4.121 -0.385 - 4TET C75 142 3.396 4.051 -0.510 - 4TET O8 143 3.334 4.111 -0.615 - 4TET C76 144 3.344 4.054 -0.747 - 4TET C77 145 3.435 3.914 -0.514 - 4TET C78 146 3.493 3.854 -0.402 - 4TET C79 147 3.488 4.147 -0.156 - 4TET C80 148 3.556 4.270 -0.162 - 4TET C81 149 3.584 4.339 -0.043 - 4TET C82 150 3.535 4.293 0.081 - 4TET C83 151 3.467 4.170 0.084 - 4TET C84 152 3.444 4.095 -0.034 - 4TET C85 153 3.437 4.109 0.214 - 4TET N4 154 3.541 4.007 0.229 - 4TET C86 155 3.299 4.043 0.227 - 4TET C87 156 3.682 3.910 -0.097 - 4TET C88 157 3.745 3.837 -0.003 - 4TET H58 158 3.579 3.539 -0.031 - 4TET H59 159 3.463 3.667 -0.196 - 4TET H60 160 3.382 4.225 -0.378 - 4TET H61 161 3.282 3.963 -0.743 - 4TET H62 162 3.446 4.028 -0.775 - 4TET H63 163 3.303 4.129 -0.817 - 4TET H64 164 3.422 3.853 -0.603 - 4TET H65 165 3.514 3.749 -0.416 - 4TET H66 166 3.579 4.310 -0.259 - 4TET H67 167 3.631 4.437 -0.048 - 4TET H68 168 3.550 4.357 0.167 - 4TET H69 169 3.397 3.998 -0.031 - 4TET H70 170 3.444 4.188 0.290 - 4TET H71 171 3.539 3.928 0.166 - 4TET H72 172 3.271 3.980 0.143 - 4TET H73 173 3.222 4.121 0.227 - 4TET H74 174 3.295 3.990 0.322 - 4TET H75 175 3.712 4.014 -0.110 - 4TET H76 176 3.833 3.879 0.046 - 5CAP C89 177 4.578 2.991 0.785 - 5CAP O9 178 4.475 2.965 0.683 - 5CAP H77 179 4.537 3.002 0.885 - 5CAP H78 180 4.620 3.090 0.759 - 5CAP H79 181 4.657 2.917 0.790 - 6CAP C90 182 3.870 4.122 0.512 - 6CAP C91 183 3.802 4.207 0.401 - 6CAP C92 184 3.892 4.236 0.280 - 6CAP C93 185 3.757 4.339 0.468 - 6CAP O10 186 3.674 4.152 0.366 - 6CAP C94 187 3.657 4.033 0.298 - 6CAP O11 188 3.744 3.950 0.274 - 6CAP H80 189 3.794 4.102 0.587 - 6CAP H81 190 3.965 4.165 0.549 - 6CAP H82 191 3.903 4.028 0.465 - 6CAP H83 192 3.977 4.298 0.309 - 6CAP H84 193 3.830 4.277 0.200 - 6CAP H85 194 3.933 4.138 0.248 - 6CAP H86 195 3.714 4.406 0.394 - 6CAP H87 196 3.684 4.326 0.548 - 6CAP H88 197 3.839 4.399 0.512 - 4.34486 4.34486 4.34486 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172000.0 - 197 - 1TET C1 1 3.982 2.880 0.751 - 1TET O1 2 3.884 2.855 0.815 - 1TET C2 3 3.997 2.826 0.619 - 1TET C3 4 4.109 2.858 0.537 - 1TET C4 5 4.118 2.805 0.405 - 1TET C5 6 4.027 2.713 0.360 - 1TET C6 7 4.055 2.630 0.237 - 1TET C7 8 4.106 2.688 0.112 - 1TET C8 9 4.124 2.599 0.004 - 1TET C9 10 4.091 2.459 0.007 - 1TET O2 11 4.107 2.384 -0.106 - 1TET C10 12 4.159 2.256 -0.084 - 1TET C11 13 4.051 2.411 0.131 - 1TET C12 14 4.030 2.492 0.243 - 1TET C13 15 4.126 2.829 0.093 - 1TET C14 16 4.257 2.871 0.070 - 1TET C15 17 4.295 3.006 0.064 - 1TET C16 18 4.199 3.105 0.084 - 1TET C17 19 4.065 3.063 0.110 - 1TET C18 20 4.023 2.929 0.105 - 1TET C19 21 3.952 3.163 0.141 - 1TET N1 22 3.902 3.231 0.019 - 1TET C20 23 4.005 3.275 0.237 - 1TET C21 24 3.917 2.689 0.442 - 1TET C22 25 3.894 2.748 0.562 - 1TET H1 26 4.188 2.921 0.577 - 1TET H2 27 4.206 2.818 0.343 - 1TET H3 28 4.163 2.632 -0.092 - 1TET H4 29 4.069 2.194 -0.080 - 1TET H5 30 4.223 2.249 0.005 - 1TET H6 31 4.221 2.213 -0.163 - 1TET H7 32 4.033 2.305 0.147 - 1TET H8 33 3.996 2.447 0.335 - 1TET H9 34 4.343 2.804 0.064 - 1TET H10 35 4.398 3.034 0.043 - 1TET H11 36 4.226 3.210 0.079 - 1TET H12 37 3.921 2.894 0.116 - 1TET H13 38 3.868 3.115 0.192 - 1TET H14 39 3.938 3.325 0.004 - 1TET H15 40 4.072 3.337 0.177 - 1TET H16 41 4.062 3.232 0.321 - 1TET H17 42 3.914 3.329 0.264 - 1TET H18 43 3.842 2.615 0.416 - 1TET H19 44 3.804 2.731 0.620 - 2TET C23 45 3.807 3.181 -0.066 - 2TET O3 46 3.761 3.069 -0.046 - 2TET C24 47 3.759 3.251 -0.195 - 2TET C25 48 3.817 3.372 -0.233 - 2TET C26 49 3.773 3.450 -0.340 - 2TET C27 50 3.682 3.394 -0.430 - 2TET C28 51 3.637 3.472 -0.554 - 2TET C29 52 3.722 3.544 -0.637 - 2TET C30 53 3.664 3.626 -0.737 - 2TET C31 54 3.529 3.644 -0.751 - 2TET O4 55 3.488 3.715 -0.861 - 2TET C32 56 3.346 3.727 -0.875 - 2TET C33 57 3.443 3.574 -0.668 - 2TET C34 58 3.497 3.493 -0.573 - 2TET C35 59 3.868 3.531 -0.639 - 2TET C36 60 3.923 3.404 -0.622 - 2TET C37 61 4.066 3.385 -0.622 - 2TET C38 62 4.152 3.501 -0.640 - 2TET C39 63 4.096 3.633 -0.654 - 2TET C40 64 3.954 3.644 -0.656 - 2TET C41 65 4.185 3.755 -0.663 - 2TET N2 66 4.197 3.816 -0.534 - 2TET C42 67 4.142 3.856 -0.772 - 2TET C43 68 3.631 3.265 -0.406 - 2TET C44 69 3.665 3.199 -0.286 - 2TET H20 70 3.890 3.423 -0.171 - 2TET H21 71 3.817 3.548 -0.356 - 2TET H22 72 3.737 3.673 -0.801 - 2TET H23 73 3.291 3.774 -0.793 - 2TET H24 74 3.303 3.628 -0.897 - 2TET H25 75 3.324 3.794 -0.958 - 2TET H26 76 3.334 3.569 -0.670 - 2TET H27 77 3.425 3.441 -0.512 - 2TET H28 78 3.854 3.321 -0.604 - 2TET H29 79 4.114 3.289 -0.607 - 2TET H30 80 4.259 3.484 -0.639 - 2TET H31 81 3.899 3.734 -0.681 - 2TET H32 82 4.280 3.721 -0.704 - 2TET H33 83 4.115 3.828 -0.476 - 2TET H34 84 4.233 3.905 -0.809 - 2TET H35 85 4.078 3.929 -0.721 - 2TET H36 86 4.087 3.805 -0.850 - 2TET H37 87 3.557 3.226 -0.475 - 2TET H38 88 3.619 3.101 -0.272 - 3TET C45 89 4.318 3.849 -0.471 - 3TET O5 90 4.420 3.824 -0.531 - 3TET C46 91 4.320 3.910 -0.334 - 3TET C47 92 4.441 3.944 -0.273 - 3TET C48 93 4.444 4.008 -0.152 - 3TET C49 94 4.326 4.035 -0.087 - 3TET C50 95 4.332 4.102 0.042 - 3TET C51 96 4.294 4.043 0.167 - 3TET C52 97 4.282 4.127 0.283 - 3TET C53 98 4.317 4.264 0.278 - 3TET O6 99 4.300 4.356 0.382 - 3TET C54 100 4.292 4.306 0.515 - 3TET C55 101 4.350 4.316 0.152 - 3TET C56 102 4.358 4.237 0.033 - 3TET C57 103 4.271 3.902 0.180 - 3TET C58 104 4.370 3.812 0.163 - 3TET C59 105 4.362 3.684 0.205 - 3TET C60 106 4.236 3.649 0.259 - 3TET C61 107 4.127 3.730 0.261 - 3TET C62 108 4.145 3.858 0.222 - 3TET C63 109 3.998 3.669 0.300 - 3TET N3 110 3.898 3.722 0.209 - 3TET C64 111 3.962 3.700 0.443 - 3TET C65 112 4.201 3.993 -0.134 - 3TET C66 113 4.202 3.937 -0.263 - 3TET H39 114 4.535 3.917 -0.319 - 3TET H40 115 4.540 4.026 -0.103 - 3TET H41 116 4.244 4.077 0.371 - 3TET H42 117 4.193 4.261 0.525 - 3TET H43 118 4.285 4.387 0.589 - 3TET H44 119 4.375 4.241 0.541 - 3TET H45 120 4.371 4.423 0.148 - 3TET H46 121 4.376 4.289 -0.061 - 3TET H47 122 4.465 3.851 0.124 - 3TET H48 123 4.446 3.618 0.196 - 3TET H49 124 4.226 3.551 0.305 - 3TET H50 125 4.062 3.928 0.231 - 3TET H51 126 4.005 3.560 0.295 - 3TET H52 127 3.855 3.809 0.241 - 3TET H53 128 4.036 3.647 0.503 - 3TET H54 129 3.866 3.651 0.456 - 3TET H55 130 3.958 3.807 0.466 - 3TET H56 131 4.106 4.006 -0.080 - 3TET H57 132 4.105 3.913 -0.306 - 4TET C67 133 3.878 3.676 0.082 - 4TET O7 134 3.912 3.561 0.066 - 4TET C68 135 3.797 3.755 -0.019 - 4TET C69 136 3.707 3.687 -0.102 - 4TET C70 137 3.621 3.760 -0.188 - 4TET C71 138 3.636 3.897 -0.208 - 4TET C72 139 3.562 3.972 -0.310 - 4TET C73 140 3.488 4.092 -0.291 - 4TET C74 141 3.414 4.145 -0.401 - 4TET C75 142 3.415 4.090 -0.527 - 4TET O8 143 3.360 4.144 -0.641 - 4TET C76 144 3.276 4.255 -0.625 - 4TET C77 145 3.484 3.967 -0.541 - 4TET C78 146 3.555 3.910 -0.437 - 4TET C79 147 3.479 4.153 -0.155 - 4TET C80 148 3.519 4.284 -0.149 - 4TET C81 149 3.515 4.351 -0.030 - 4TET C82 150 3.486 4.288 0.093 - 4TET C83 151 3.448 4.152 0.086 - 4TET C84 152 3.435 4.088 -0.040 - 4TET C85 153 3.431 4.071 0.215 - 4TET N4 154 3.555 3.991 0.231 - 4TET C86 155 3.299 3.988 0.211 - 4TET C87 156 3.725 3.962 -0.127 - 4TET C88 157 3.803 3.893 -0.031 - 4TET H58 158 3.694 3.579 -0.097 - 4TET H59 159 3.549 3.703 -0.245 - 4TET H60 160 3.362 4.238 -0.382 - 4TET H61 161 3.243 4.283 -0.725 - 4TET H62 162 3.338 4.337 -0.584 - 4TET H63 163 3.192 4.245 -0.556 - 4TET H64 164 3.477 3.902 -0.627 - 4TET H65 165 3.605 3.815 -0.451 - 4TET H66 166 3.560 4.338 -0.234 - 4TET H67 167 3.559 4.450 -0.022 - 4TET H68 168 3.497 4.344 0.186 - 4TET H69 169 3.408 3.982 -0.043 - 4TET H70 170 3.423 4.145 0.297 - 4TET H71 171 3.577 3.912 0.171 - 4TET H72 172 3.290 3.929 0.302 - 4TET H73 173 3.290 3.912 0.134 - 4TET H74 174 3.211 4.054 0.202 - 4TET H75 175 3.742 4.069 -0.132 - 4TET H76 176 3.877 3.948 0.026 - 5CAP C89 177 4.074 2.994 0.938 - 5CAP O9 178 4.086 2.958 0.796 - 5CAP H77 179 4.063 2.903 0.997 - 5CAP H78 180 3.986 3.058 0.952 - 5CAP H79 181 4.163 3.049 0.971 - 6CAP C90 182 3.694 4.336 0.519 - 6CAP C91 183 3.749 4.205 0.461 - 6CAP C92 184 3.794 4.116 0.571 - 6CAP C93 185 3.874 4.233 0.382 - 6CAP O10 186 3.647 4.145 0.381 - 6CAP C94 187 3.661 4.031 0.305 - 6CAP O11 188 3.762 3.961 0.289 - 6CAP H80 189 3.650 4.399 0.441 - 6CAP H81 190 3.781 4.377 0.573 - 6CAP H82 191 3.610 4.313 0.587 - 6CAP H83 192 3.860 4.175 0.634 - 6CAP H84 193 3.842 4.023 0.540 - 6CAP H85 194 3.712 4.096 0.641 - 6CAP H86 195 3.839 4.312 0.314 - 6CAP H87 196 3.952 4.271 0.447 - 6CAP H88 197 3.911 4.150 0.320 - 4.35254 4.35254 4.35254 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 184000.0 - 197 - 1TET C1 1 3.902 3.041 0.702 - 1TET O1 2 3.833 2.947 0.733 - 1TET C2 3 3.979 3.054 0.580 - 1TET C3 4 3.967 2.957 0.478 - 1TET C4 5 4.037 2.958 0.365 - 1TET C5 6 4.126 3.076 0.343 - 1TET C6 7 4.213 3.078 0.225 - 1TET C7 8 4.174 3.038 0.095 - 1TET C8 9 4.270 3.022 -0.002 - 1TET C9 10 4.407 3.060 0.019 - 1TET O2 11 4.493 3.043 -0.087 - 1TET C10 12 4.634 3.054 -0.059 - 1TET C11 13 4.442 3.110 0.147 - 1TET C12 14 4.345 3.114 0.244 - 1TET C13 15 4.043 2.984 0.064 - 1TET C14 16 4.028 2.853 0.007 - 1TET C15 17 3.900 2.805 -0.022 - 1TET C16 18 3.782 2.886 0.001 - 1TET C17 19 3.797 3.016 0.054 - 1TET C18 20 3.928 3.059 0.084 - 1TET C19 21 3.674 3.100 0.082 - 1TET N1 22 3.661 3.202 -0.019 - 1TET C20 23 3.678 3.161 0.225 - 1TET C21 24 4.130 3.178 0.439 - 1TET C22 25 4.062 3.160 0.557 - 1TET H1 26 3.917 2.862 0.493 - 1TET H2 27 4.021 2.875 0.297 - 1TET H3 28 4.246 2.982 -0.099 - 1TET H4 29 4.675 3.149 -0.025 - 1TET H5 30 4.681 3.028 -0.156 - 1TET H6 31 4.670 2.983 0.014 - 1TET H7 32 4.545 3.128 0.176 - 1TET H8 33 4.377 3.156 0.338 - 1TET H9 34 4.113 2.786 -0.004 - 1TET H10 35 3.883 2.702 -0.048 - 1TET H11 36 3.679 2.854 -0.016 - 1TET H12 37 3.940 3.162 0.119 - 1TET H13 38 3.585 3.037 0.077 - 1TET H14 39 3.731 3.277 -0.021 - 1TET H15 40 3.579 3.205 0.239 - 1TET H16 41 3.756 3.234 0.244 - 1TET H17 42 3.690 3.080 0.299 - 1TET H18 43 4.192 3.265 0.420 - 1TET H19 44 4.072 3.241 0.629 - 2TET C23 45 3.583 3.194 -0.135 - 2TET O3 46 3.503 3.105 -0.134 - 2TET C24 47 3.585 3.283 -0.253 - 2TET C25 48 3.664 3.397 -0.262 - 2TET C26 49 3.670 3.473 -0.379 - 2TET C27 50 3.588 3.438 -0.489 - 2TET C28 51 3.591 3.525 -0.614 - 2TET C29 52 3.701 3.544 -0.701 - 2TET C30 53 3.690 3.611 -0.820 - 2TET C31 54 3.572 3.679 -0.853 - 2TET O4 55 3.575 3.758 -0.967 - 2TET C32 56 3.450 3.771 -1.039 - 2TET C33 57 3.465 3.659 -0.770 - 2TET C34 58 3.470 3.577 -0.656 - 2TET C35 59 3.837 3.496 -0.655 - 2TET C36 60 3.865 3.365 -0.612 - 2TET C37 61 3.990 3.312 -0.578 - 2TET C38 62 4.094 3.400 -0.583 - 2TET C39 63 4.079 3.531 -0.635 - 2TET C40 64 3.951 3.582 -0.658 - 2TET C41 65 4.199 3.615 -0.641 - 2TET N2 66 4.211 3.674 -0.506 - 2TET C42 67 4.188 3.722 -0.748 - 2TET C43 68 3.504 3.326 -0.478 - 2TET C44 69 3.508 3.251 -0.368 - 2TET H20 70 3.728 3.428 -0.181 - 2TET H21 71 3.740 3.556 -0.390 - 2TET H22 72 3.778 3.622 -0.882 - 2TET H23 73 3.414 3.674 -1.076 - 2TET H24 74 3.462 3.839 -1.123 - 2TET H25 75 3.373 3.813 -0.975 - 2TET H26 76 3.371 3.706 -0.794 - 2TET H27 77 3.379 3.554 -0.600 - 2TET H28 78 3.786 3.290 -0.601 - 2TET H29 79 3.998 3.208 -0.551 - 2TET H30 80 4.191 3.359 -0.558 - 2TET H31 81 3.939 3.683 -0.696 - 2TET H32 82 4.284 3.551 -0.667 - 2TET H33 83 4.125 3.692 -0.454 - 2TET H34 84 4.130 3.803 -0.705 - 2TET H35 85 4.140 3.690 -0.840 - 2TET H36 86 4.284 3.762 -0.783 - 2TET H37 87 3.448 3.292 -0.563 - 2TET H38 88 3.454 3.156 -0.374 - 3TET C45 89 4.328 3.739 -0.455 - 3TET O5 90 4.420 3.742 -0.535 - 3TET C46 91 4.339 3.802 -0.330 - 3TET C47 92 4.223 3.795 -0.247 - 3TET C48 93 4.234 3.840 -0.118 - 3TET C49 94 4.353 3.895 -0.063 - 3TET C50 95 4.362 3.942 0.076 - 3TET C51 96 4.329 3.859 0.186 - 3TET C52 97 4.321 3.923 0.311 - 3TET C53 98 4.357 4.054 0.330 - 3TET O6 99 4.347 4.109 0.455 - 3TET C54 100 4.437 4.210 0.497 - 3TET C55 101 4.401 4.130 0.221 - 3TET C56 102 4.399 4.075 0.094 - 3TET C57 103 4.290 3.715 0.185 - 3TET C58 104 4.375 3.614 0.137 - 3TET C59 105 4.328 3.481 0.127 - 3TET C60 106 4.205 3.448 0.168 - 3TET C61 107 4.120 3.543 0.221 - 3TET C62 108 4.165 3.674 0.227 - 3TET C63 109 3.982 3.508 0.270 - 3TET N3 110 3.882 3.590 0.206 - 3TET C64 111 3.956 3.517 0.418 - 3TET C65 112 4.462 3.917 -0.154 - 3TET C66 113 4.457 3.859 -0.279 - 3TET H39 114 4.127 3.764 -0.286 - 3TET H40 115 4.149 3.828 -0.053 - 3TET H41 116 4.290 3.863 0.396 - 3TET H42 117 4.450 4.203 0.606 - 3TET H43 118 4.414 4.312 0.465 - 3TET H44 119 4.528 4.183 0.441 - 3TET H45 120 4.439 4.231 0.230 - 3TET H46 121 4.437 4.140 0.015 - 3TET H47 122 4.477 3.635 0.107 - 3TET H48 123 4.395 3.402 0.094 - 3TET H49 124 4.178 3.344 0.150 - 3TET H50 125 4.097 3.748 0.269 - 3TET H51 126 3.976 3.401 0.248 - 3TET H52 127 3.857 3.677 0.253 - 3TET H53 128 4.026 3.457 0.476 - 3TET H54 129 3.854 3.485 0.440 - 3TET H55 130 3.979 3.617 0.456 - 3TET H56 131 4.548 3.966 -0.111 - 3TET H57 132 4.543 3.851 -0.344 - 4TET C67 133 3.805 3.553 0.101 - 4TET O7 134 3.804 3.432 0.068 - 4TET C68 135 3.715 3.650 0.029 - 4TET C69 136 3.762 3.777 0.006 - 4TET C70 137 3.695 3.865 -0.077 - 4TET C71 138 3.562 3.827 -0.130 - 4TET C72 139 3.493 3.904 -0.241 - 4TET C73 140 3.481 4.047 -0.245 - 4TET C74 141 3.411 4.109 -0.350 - 4TET C75 142 3.363 4.037 -0.464 - 4TET O8 143 3.292 4.093 -0.567 - 4TET C76 144 3.288 4.240 -0.564 - 4TET C77 145 3.376 3.895 -0.461 - 4TET C78 146 3.439 3.833 -0.353 - 4TET C79 147 3.511 4.135 -0.128 - 4TET C80 148 3.566 4.259 -0.145 - 4TET C81 149 3.612 4.337 -0.038 - 4TET C82 150 3.609 4.291 0.094 - 4TET C83 151 3.552 4.164 0.114 - 4TET C84 152 3.504 4.090 0.006 - 4TET C85 153 3.539 4.106 0.254 - 4TET N4 154 3.621 3.988 0.262 - 4TET C86 155 3.396 4.073 0.290 - 4TET C87 156 3.503 3.707 -0.086 - 4TET C88 157 3.582 3.612 -0.019 - 4TET H58 158 3.854 3.816 0.046 - 4TET H59 159 3.735 3.959 -0.115 - 4TET H60 160 3.394 4.214 -0.330 - 4TET H61 161 3.228 4.276 -0.481 - 4TET H62 162 3.252 4.287 -0.656 - 4TET H63 163 3.392 4.275 -0.553 - 4TET H64 164 3.341 3.842 -0.548 - 4TET H65 165 3.438 3.724 -0.354 - 4TET H66 166 3.581 4.303 -0.242 - 4TET H67 167 3.651 4.436 -0.059 - 4TET H68 168 3.650 4.349 0.177 - 4TET H69 169 3.443 4.001 0.011 - 4TET H70 170 3.576 4.182 0.323 - 4TET H71 171 3.617 3.923 0.183 - 4TET H72 172 3.389 4.053 0.397 - 4TET H73 173 3.376 3.986 0.227 - 4TET H74 174 3.336 4.161 0.265 - 4TET H75 175 3.398 3.686 -0.103 - 4TET H76 176 3.545 3.513 0.009 - 5CAP C89 177 3.839 3.168 0.899 - 5CAP O9 178 3.909 3.154 0.777 - 5CAP H77 179 3.911 3.172 0.983 - 5CAP H78 180 3.766 3.089 0.922 - 5CAP H79 181 3.793 3.267 0.895 - 6CAP C90 182 3.837 3.932 0.646 - 6CAP C91 183 3.852 4.037 0.539 - 6CAP C92 184 3.977 4.022 0.449 - 6CAP C93 185 3.862 4.166 0.614 - 6CAP O10 186 3.739 4.047 0.455 - 6CAP C94 187 3.714 3.951 0.356 - 6CAP O11 188 3.757 3.836 0.341 - 6CAP H80 189 3.745 3.942 0.703 - 6CAP H81 190 3.923 3.940 0.711 - 6CAP H82 191 3.829 3.837 0.591 - 6CAP H83 192 3.991 3.916 0.422 - 6CAP H84 193 4.068 4.055 0.501 - 6CAP H85 194 3.954 4.079 0.359 - 6CAP H86 195 3.883 4.241 0.539 - 6CAP H87 196 3.772 4.189 0.672 - 6CAP H88 197 3.950 4.161 0.678 - 4.34401 4.34401 4.34401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 192000.0 - 197 - 1TET C1 1 4.295 2.871 0.732 - 1TET O1 2 4.408 2.830 0.761 - 1TET C2 3 4.240 2.828 0.603 - 1TET C3 4 4.303 2.725 0.528 - 1TET C4 5 4.251 2.677 0.409 - 1TET C5 6 4.128 2.726 0.358 - 1TET C6 7 4.075 2.677 0.235 - 1TET C7 8 4.019 2.761 0.140 - 1TET C8 9 3.957 2.707 0.025 - 1TET C9 10 3.941 2.567 0.015 - 1TET O2 11 3.873 2.504 -0.086 - 1TET C10 12 3.806 2.588 -0.187 - 1TET C11 13 3.997 2.491 0.110 - 1TET C12 14 4.067 2.539 0.217 - 1TET C13 15 4.023 2.909 0.144 - 1TET C14 16 4.146 2.980 0.178 - 1TET C15 17 4.148 3.117 0.176 - 1TET C16 18 4.028 3.185 0.152 - 1TET C17 19 3.906 3.122 0.129 - 1TET C18 20 3.904 2.984 0.121 - 1TET C19 21 3.773 3.191 0.097 - 1TET N1 22 3.777 3.264 -0.035 - 1TET C20 23 3.737 3.295 0.199 - 1TET C21 24 4.060 2.820 0.434 - 1TET C22 25 4.117 2.872 0.556 - 1TET H1 26 4.391 2.672 0.563 - 1TET H2 27 4.306 2.602 0.355 - 1TET H3 28 3.919 2.770 -0.056 - 1TET H4 29 3.870 2.669 -0.222 - 1TET H5 30 3.713 2.630 -0.147 - 1TET H6 31 3.780 2.520 -0.268 - 1TET H7 32 3.985 2.384 0.094 - 1TET H8 33 4.116 2.469 0.284 - 1TET H9 34 4.234 2.918 0.197 - 1TET H10 35 4.241 3.168 0.201 - 1TET H11 36 4.039 3.293 0.147 - 1TET H12 37 3.814 2.929 0.100 - 1TET H13 38 3.692 3.118 0.092 - 1TET H14 39 3.834 3.349 -0.029 - 1TET H15 40 3.651 3.357 0.172 - 1TET H16 41 3.827 3.351 0.224 - 1TET H17 42 3.699 3.239 0.286 - 1TET H18 43 3.967 2.868 0.405 - 1TET H19 44 4.071 2.955 0.607 - 2TET C23 45 3.701 3.242 -0.147 - 2TET O3 46 3.613 3.155 -0.144 - 2TET C24 47 3.723 3.315 -0.272 - 2TET C25 48 3.630 3.305 -0.379 - 2TET C26 49 3.640 3.392 -0.488 - 2TET C27 50 3.743 3.482 -0.506 - 2TET C28 51 3.753 3.556 -0.637 - 2TET C29 52 3.872 3.574 -0.701 - 2TET C30 53 3.871 3.650 -0.814 - 2TET C31 54 3.756 3.698 -0.881 - 2TET O4 55 3.767 3.765 -1.003 - 2TET C32 56 3.653 3.776 -1.092 - 2TET C33 57 3.634 3.668 -0.821 - 2TET C34 58 3.639 3.606 -0.693 - 2TET C35 59 4.002 3.511 -0.667 - 2TET C36 60 4.008 3.377 -0.636 - 2TET C37 61 4.134 3.312 -0.610 - 2TET C38 62 4.251 3.385 -0.609 - 2TET C39 63 4.241 3.525 -0.631 - 2TET C40 64 4.119 3.586 -0.658 - 2TET C41 65 4.367 3.610 -0.619 - 2TET N2 66 4.349 3.687 -0.496 - 2TET C42 67 4.388 3.697 -0.744 - 2TET C43 68 3.838 3.494 -0.401 - 2TET C44 69 3.820 3.413 -0.284 - 2TET H20 70 3.547 3.237 -0.369 - 2TET H21 71 3.559 3.371 -0.559 - 2TET H22 72 3.963 3.665 -0.870 - 2TET H23 73 3.607 3.679 -1.109 - 2TET H24 74 3.681 3.810 -1.193 - 2TET H25 75 3.579 3.848 -1.054 - 2TET H26 76 3.542 3.702 -0.867 - 2TET H27 77 3.543 3.599 -0.641 - 2TET H28 78 3.914 3.323 -0.643 - 2TET H29 79 4.128 3.205 -0.589 - 2TET H30 80 4.343 3.337 -0.577 - 2TET H31 81 4.107 3.692 -0.680 - 2TET H32 82 4.454 3.543 -0.618 - 2TET H33 83 4.259 3.683 -0.447 - 2TET H34 84 4.415 3.642 -0.835 - 2TET H35 85 4.473 3.766 -0.734 - 2TET H36 86 4.303 3.758 -0.776 - 2TET H37 87 3.916 3.568 -0.414 - 2TET H38 88 3.885 3.433 -0.199 - 3TET C45 89 4.451 3.751 -0.435 - 3TET O5 90 4.566 3.747 -0.480 - 3TET C46 91 4.430 3.832 -0.313 - 3TET C47 92 4.537 3.898 -0.251 - 3TET C48 93 4.513 3.961 -0.133 - 3TET C49 94 4.387 3.973 -0.069 - 3TET C50 95 4.372 4.060 0.047 - 3TET C51 96 4.295 4.015 0.156 - 3TET C52 97 4.246 4.114 0.244 - 3TET C53 98 4.289 4.245 0.234 - 3TET O6 99 4.234 4.335 0.319 - 3TET C54 100 4.242 4.481 0.286 - 3TET C55 101 4.376 4.284 0.135 - 3TET C56 102 4.419 4.189 0.042 - 3TET C57 103 4.268 3.875 0.189 - 3TET C58 104 4.381 3.786 0.196 - 3TET C59 105 4.355 3.655 0.226 - 3TET C60 106 4.227 3.613 0.258 - 3TET C61 107 4.119 3.701 0.249 - 3TET C62 108 4.138 3.832 0.211 - 3TET C63 109 3.979 3.648 0.268 - 3TET N3 110 3.877 3.712 0.184 - 3TET C64 111 3.944 3.678 0.418 - 3TET C65 112 4.280 3.910 -0.135 - 3TET C66 113 4.304 3.830 -0.246 - 3TET H39 114 4.637 3.900 -0.294 - 3TET H40 115 4.600 4.013 -0.092 - 3TET H41 116 4.181 4.083 0.326 - 3TET H42 117 4.345 4.507 0.309 - 3TET H43 118 4.168 4.531 0.349 - 3TET H44 119 4.209 4.493 0.182 - 3TET H45 120 4.406 4.387 0.115 - 3TET H46 121 4.486 4.221 -0.039 - 3TET H47 122 4.480 3.823 0.178 - 3TET H48 123 4.433 3.580 0.213 - 3TET H49 124 4.207 3.510 0.284 - 3TET H50 125 4.057 3.904 0.205 - 3TET H51 126 3.978 3.539 0.261 - 3TET H52 127 3.856 3.810 0.201 - 3TET H53 128 3.923 3.785 0.432 - 3TET H54 129 4.028 3.645 0.480 - 3TET H55 130 3.857 3.620 0.452 - 3TET H56 131 4.180 3.906 -0.094 - 3TET H57 132 4.219 3.769 -0.278 - 4TET C67 133 3.812 3.650 0.078 - 4TET O7 134 3.836 3.531 0.050 - 4TET C68 135 3.711 3.717 -0.003 - 4TET C69 136 3.615 3.646 -0.084 - 4TET C70 137 3.509 3.708 -0.157 - 4TET C71 138 3.504 3.848 -0.156 - 4TET C72 139 3.395 3.920 -0.236 - 4TET C73 140 3.324 4.040 -0.194 - 4TET C74 141 3.224 4.085 -0.282 - 4TET C75 142 3.189 4.017 -0.395 - 4TET O8 143 3.097 4.056 -0.479 - 4TET C76 144 2.972 4.109 -0.425 - 4TET C77 145 3.259 3.907 -0.434 - 4TET C78 146 3.358 3.851 -0.353 - 4TET C79 147 3.355 4.124 -0.072 - 4TET C80 148 3.373 4.260 -0.090 - 4TET C81 149 3.386 4.342 0.019 - 4TET C82 150 3.403 4.282 0.143 - 4TET C83 151 3.394 4.144 0.162 - 4TET C84 152 3.361 4.067 0.056 - 4TET C85 153 3.433 4.086 0.298 - 4TET N4 154 3.549 3.994 0.287 - 4TET C86 155 3.315 4.008 0.359 - 4TET C87 156 3.602 3.916 -0.089 - 4TET C88 157 3.704 3.856 -0.016 - 4TET H58 158 3.620 3.539 -0.087 - 4TET H59 159 3.437 3.642 -0.203 - 4TET H60 160 3.167 4.174 -0.256 - 4TET H61 161 2.990 4.209 -0.386 - 4TET H62 162 2.936 4.039 -0.349 - 4TET H63 163 2.909 4.122 -0.514 - 4TET H64 164 3.216 3.864 -0.524 - 4TET H65 165 3.402 3.761 -0.393 - 4TET H66 166 3.370 4.303 -0.190 - 4TET H67 167 3.398 4.449 0.016 - 4TET H68 168 3.430 4.345 0.227 - 4TET H69 169 3.356 3.959 0.068 - 4TET H70 170 3.455 4.169 0.365 - 4TET H71 171 3.563 3.961 0.192 - 4TET H72 172 3.286 3.916 0.308 - 4TET H73 173 3.231 4.079 0.362 - 4TET H74 174 3.348 3.975 0.457 - 4TET H75 175 3.601 4.024 -0.082 - 4TET H76 176 3.781 3.914 0.034 - 5CAP C89 177 4.278 2.996 0.933 - 5CAP O9 178 4.214 2.943 0.817 - 5CAP H77 179 4.308 2.923 1.009 - 5CAP H78 180 4.208 3.059 0.988 - 5CAP H79 181 4.362 3.061 0.908 - 6CAP C90 182 3.762 4.252 0.609 - 6CAP C91 183 3.810 4.155 0.498 - 6CAP C92 184 3.885 4.042 0.564 - 6CAP C93 185 3.892 4.227 0.390 - 6CAP O10 186 3.680 4.107 0.450 - 6CAP C94 187 3.665 4.016 0.352 - 6CAP O11 188 3.758 3.947 0.309 - 6CAP H80 189 3.693 4.209 0.682 - 6CAP H81 190 3.704 4.333 0.563 - 6CAP H82 191 3.848 4.295 0.659 - 6CAP H83 192 3.953 4.075 0.642 - 6CAP H84 193 3.942 3.991 0.486 - 6CAP H85 194 3.812 3.978 0.613 - 6CAP H86 195 3.976 4.284 0.431 - 6CAP H87 196 3.924 4.157 0.313 - 6CAP H88 197 3.819 4.292 0.341 - 4.34587 4.34587 4.34587 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194000.0 - 197 - 1TET C1 1 4.340 3.002 0.769 - 1TET O1 2 4.266 3.082 0.820 - 1TET C2 3 4.296 2.932 0.652 - 1TET C3 4 4.167 2.956 0.596 - 1TET C4 5 4.116 2.880 0.491 - 1TET C5 6 4.187 2.778 0.435 - 1TET C6 7 4.140 2.696 0.321 - 1TET C7 8 4.074 2.747 0.202 - 1TET C8 9 4.032 2.657 0.105 - 1TET C9 10 4.054 2.517 0.118 - 1TET O2 11 4.031 2.419 0.031 - 1TET C10 12 4.001 2.447 -0.107 - 1TET C11 13 4.107 2.472 0.242 - 1TET C12 14 4.151 2.556 0.338 - 1TET C13 15 4.048 2.893 0.184 - 1TET C14 16 4.143 2.997 0.183 - 1TET C15 17 4.103 3.122 0.146 - 1TET C16 18 3.969 3.151 0.105 - 1TET C17 19 3.873 3.046 0.093 - 1TET C18 20 3.916 2.917 0.131 - 1TET C19 21 3.731 3.080 0.056 - 1TET N1 22 3.726 3.170 -0.059 - 1TET C20 23 3.663 3.152 0.169 - 1TET C21 24 4.320 2.760 0.475 - 1TET C22 25 4.377 2.838 0.580 - 1TET H1 26 4.114 3.038 0.642 - 1TET H2 27 4.015 2.896 0.455 - 1TET H3 28 3.969 2.685 0.021 - 1TET H4 29 4.018 2.355 -0.164 - 1TET H5 30 4.057 2.533 -0.146 - 1TET H6 31 3.896 2.476 -0.102 - 1TET H7 32 4.120 2.365 0.256 - 1TET H8 33 4.194 2.517 0.429 - 1TET H9 34 4.246 2.987 0.213 - 1TET H10 35 4.175 3.201 0.137 - 1TET H11 36 3.942 3.256 0.089 - 1TET H12 37 3.838 2.842 0.132 - 1TET H13 38 3.685 2.983 0.035 - 1TET H14 39 3.751 3.267 -0.036 - 1TET H15 40 3.723 3.241 0.192 - 1TET H16 41 3.652 3.087 0.255 - 1TET H17 42 3.567 3.188 0.131 - 1TET H18 43 4.378 2.683 0.424 - 1TET H19 44 4.475 2.821 0.623 - 2TET C23 45 3.670 3.144 -0.183 - 2TET O3 46 3.644 3.025 -0.205 - 2TET C24 47 3.675 3.240 -0.295 - 2TET C25 48 3.611 3.208 -0.412 - 2TET C26 49 3.602 3.299 -0.517 - 2TET C27 50 3.665 3.424 -0.511 - 2TET C28 51 3.647 3.529 -0.613 - 2TET C29 52 3.752 3.602 -0.676 - 2TET C30 53 3.721 3.710 -0.763 - 2TET C31 54 3.591 3.740 -0.792 - 2TET O4 55 3.574 3.843 -0.879 - 2TET C32 56 3.461 3.845 -0.963 - 2TET C33 57 3.486 3.658 -0.742 - 2TET C34 58 3.514 3.550 -0.652 - 2TET C35 59 3.888 3.565 -0.651 - 2TET C36 60 3.927 3.435 -0.655 - 2TET C37 61 4.064 3.392 -0.647 - 2TET C38 62 4.159 3.492 -0.634 - 2TET C39 63 4.120 3.625 -0.621 - 2TET C40 64 3.987 3.664 -0.631 - 2TET C41 65 4.232 3.737 -0.612 - 2TET N2 66 4.224 3.805 -0.485 - 2TET C42 67 4.230 3.840 -0.720 - 2TET C43 68 3.739 3.448 -0.392 - 2TET C44 69 3.738 3.363 -0.285 - 2TET H20 70 3.549 3.119 -0.414 - 2TET H21 71 3.560 3.265 -0.612 - 2TET H22 72 3.807 3.760 -0.807 - 2TET H23 73 3.468 3.928 -1.034 - 2TET H24 74 3.364 3.859 -0.913 - 2TET H25 75 3.470 3.750 -1.017 - 2TET H26 76 3.380 3.670 -0.766 - 2TET H27 77 3.429 3.498 -0.610 - 2TET H28 78 3.860 3.350 -0.674 - 2TET H29 79 4.097 3.289 -0.651 - 2TET H30 80 4.266 3.470 -0.631 - 2TET H31 81 3.963 3.771 -0.630 - 2TET H32 82 4.331 3.688 -0.619 - 2TET H33 83 4.145 3.779 -0.428 - 2TET H34 84 4.310 3.912 -0.702 - 2TET H35 85 4.140 3.904 -0.725 - 2TET H36 86 4.248 3.787 -0.814 - 2TET H37 87 3.793 3.542 -0.385 - 2TET H38 88 3.792 3.392 -0.195 - 3TET C45 89 4.326 3.874 -0.423 - 3TET O5 90 4.436 3.887 -0.482 - 3TET C46 91 4.317 3.932 -0.288 - 3TET C47 92 4.205 3.907 -0.207 - 3TET C48 93 4.189 3.951 -0.077 - 3TET C49 94 4.291 4.027 -0.013 - 3TET C50 95 4.286 4.059 0.130 - 3TET C51 96 4.254 3.974 0.237 - 3TET C52 97 4.244 4.025 0.367 - 3TET C53 98 4.266 4.154 0.398 - 3TET O6 99 4.264 4.189 0.532 - 3TET C54 100 4.256 4.329 0.554 - 3TET C55 101 4.295 4.244 0.290 - 3TET C56 102 4.314 4.195 0.163 - 3TET C57 103 4.214 3.835 0.214 - 3TET C58 104 4.314 3.753 0.168 - 3TET C59 105 4.286 3.618 0.147 - 3TET C60 106 4.155 3.569 0.182 - 3TET C61 107 4.056 3.653 0.236 - 3TET C62 108 4.087 3.791 0.250 - 3TET C63 109 3.921 3.593 0.278 - 3TET N3 110 3.822 3.661 0.195 - 3TET C64 111 3.899 3.613 0.426 - 3TET C65 112 4.400 4.067 -0.097 - 3TET C66 113 4.417 4.016 -0.230 - 3TET H39 114 4.119 3.855 -0.245 - 3TET H40 115 4.099 3.929 -0.020 - 3TET H41 116 4.230 3.952 0.446 - 3TET H42 117 4.346 4.378 0.516 - 3TET H43 118 4.255 4.355 0.660 - 3TET H44 119 4.167 4.373 0.508 - 3TET H45 120 4.317 4.349 0.308 - 3TET H46 121 4.337 4.266 0.084 - 3TET H47 122 4.406 3.805 0.142 - 3TET H48 123 4.350 3.541 0.104 - 3TET H49 124 4.127 3.464 0.174 - 3TET H50 125 4.008 3.861 0.276 - 3TET H51 126 3.927 3.485 0.262 - 3TET H52 127 3.812 3.763 0.201 - 3TET H53 128 3.888 3.718 0.453 - 3TET H54 129 3.991 3.583 0.480 - 3TET H55 130 3.820 3.550 0.465 - 3TET H56 131 4.480 4.128 -0.060 - 3TET H57 132 4.500 4.043 -0.295 - 4TET C67 133 3.739 3.602 0.098 - 4TET O7 134 3.746 3.484 0.071 - 4TET C68 135 3.679 3.697 -0.005 - 4TET C69 136 3.586 3.639 -0.087 - 4TET C70 137 3.522 3.717 -0.187 - 4TET C71 138 3.549 3.856 -0.201 - 4TET C72 139 3.484 3.942 -0.301 - 4TET C73 140 3.445 4.073 -0.281 - 4TET C74 141 3.413 4.155 -0.395 - 4TET C75 142 3.404 4.103 -0.526 - 4TET O8 143 3.370 4.189 -0.620 - 4TET C76 144 3.370 4.145 -0.756 - 4TET C77 145 3.423 3.967 -0.537 - 4TET C78 146 3.471 3.891 -0.435 - 4TET C79 147 3.455 4.137 -0.143 - 4TET C80 148 3.516 4.262 -0.144 - 4TET C81 149 3.552 4.323 -0.024 - 4TET C82 150 3.525 4.258 0.102 - 4TET C83 151 3.455 4.135 0.102 - 4TET C84 152 3.422 4.072 -0.021 - 4TET C85 153 3.440 4.064 0.235 - 4TET N4 154 3.551 3.968 0.249 - 4TET C86 155 3.303 3.990 0.249 - 4TET C87 156 3.652 3.911 -0.122 - 4TET C88 157 3.716 3.830 -0.022 - 4TET H58 158 3.570 3.531 -0.089 - 4TET H59 159 3.447 3.675 -0.253 - 4TET H60 160 3.385 4.259 -0.384 - 4TET H61 161 3.343 4.229 -0.822 - 4TET H62 162 3.300 4.061 -0.765 - 4TET H63 163 3.469 4.101 -0.775 - 4TET H64 164 3.421 3.914 -0.632 - 4TET H65 165 3.512 3.790 -0.446 - 4TET H66 166 3.543 4.310 -0.237 - 4TET H67 167 3.616 4.410 -0.024 - 4TET H68 168 3.568 4.294 0.196 - 4TET H69 169 3.383 3.972 -0.016 - 4TET H70 170 3.441 4.137 0.316 - 4TET H71 171 3.557 3.899 0.175 - 4TET H72 172 3.296 3.895 0.195 - 4TET H73 173 3.223 4.062 0.228 - 4TET H74 174 3.302 3.959 0.354 - 4TET H75 175 3.691 4.012 -0.131 - 4TET H76 176 3.797 3.875 0.034 - 5CAP C89 177 4.488 3.032 0.941 - 5CAP O9 178 4.464 2.981 0.813 - 5CAP H77 179 4.470 3.139 0.951 - 5CAP H78 180 4.594 3.019 0.964 - 5CAP H79 181 4.435 2.985 1.024 - 6CAP C90 182 3.823 4.284 0.490 - 6CAP C91 183 3.831 4.151 0.410 - 6CAP C92 184 3.923 4.050 0.488 - 6CAP C93 185 3.902 4.194 0.282 - 6CAP O10 186 3.691 4.108 0.386 - 6CAP C94 187 3.674 4.004 0.300 - 6CAP O11 188 3.756 3.915 0.266 - 6CAP H80 189 3.784 4.260 0.589 - 6CAP H81 190 3.757 4.360 0.448 - 6CAP H82 191 3.919 4.331 0.509 - 6CAP H83 192 4.022 4.094 0.499 - 6CAP H84 193 3.928 3.949 0.447 - 6CAP H85 194 3.890 4.039 0.592 - 6CAP H86 195 3.993 4.248 0.314 - 6CAP H87 196 3.936 4.109 0.224 - 6CAP H88 197 3.840 4.261 0.223 - 4.35311 4.35311 4.35311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202000.0 - 197 - 1TET C1 1 4.408 2.868 0.682 - 1TET O1 2 4.526 2.844 0.700 - 1TET C2 3 4.345 2.810 0.561 - 1TET C3 4 4.213 2.849 0.528 - 1TET C4 5 4.144 2.801 0.414 - 1TET C5 6 4.216 2.725 0.322 - 1TET C6 7 4.155 2.673 0.204 - 1TET C7 8 4.062 2.738 0.120 - 1TET C8 9 4.009 2.676 0.003 - 1TET C9 10 4.038 2.545 -0.027 - 1TET O2 11 3.965 2.485 -0.133 - 1TET C10 12 3.983 2.345 -0.153 - 1TET C11 13 4.135 2.477 0.053 - 1TET C12 14 4.187 2.540 0.168 - 1TET C13 15 4.034 2.883 0.129 - 1TET C14 16 4.140 2.972 0.143 - 1TET C15 17 4.110 3.108 0.152 - 1TET C16 18 3.979 3.155 0.146 - 1TET C17 19 3.870 3.063 0.145 - 1TET C18 20 3.899 2.930 0.126 - 1TET C19 21 3.720 3.111 0.139 - 1TET N1 22 3.703 3.220 0.048 - 1TET C20 23 3.677 3.164 0.272 - 1TET C21 24 4.346 2.684 0.356 - 1TET C22 25 4.409 2.721 0.475 - 1TET H1 26 4.160 2.924 0.585 - 1TET H2 27 4.040 2.823 0.390 - 1TET H3 28 3.934 2.730 -0.053 - 1TET H4 29 4.088 2.321 -0.168 - 1TET H5 30 3.924 2.322 -0.241 - 1TET H6 31 3.939 2.279 -0.079 - 1TET H7 32 4.170 2.376 0.034 - 1TET H8 33 4.254 2.479 0.226 - 1TET H9 34 4.239 2.928 0.138 - 1TET H10 35 4.183 3.187 0.158 - 1TET H11 36 3.966 3.263 0.144 - 1TET H12 37 3.824 2.852 0.128 - 1TET H13 38 3.663 3.028 0.099 - 1TET H14 39 3.736 3.312 0.079 - 1TET H15 40 3.658 3.078 0.337 - 1TET H16 41 3.587 3.225 0.263 - 1TET H17 42 3.755 3.225 0.317 - 1TET H18 43 4.402 2.624 0.284 - 1TET H19 44 4.507 2.686 0.505 - 2TET C23 45 3.675 3.205 -0.086 - 2TET O3 46 3.634 3.101 -0.128 - 2TET C24 47 3.686 3.313 -0.195 - 2TET C25 48 3.617 3.303 -0.317 - 2TET C26 49 3.616 3.406 -0.413 - 2TET C27 50 3.693 3.525 -0.386 - 2TET C28 51 3.689 3.640 -0.478 - 2TET C29 52 3.806 3.708 -0.523 - 2TET C30 53 3.789 3.822 -0.602 - 2TET C31 54 3.663 3.872 -0.633 - 2TET O4 55 3.636 3.988 -0.698 - 2TET C32 56 3.739 4.074 -0.744 - 2TET C33 57 3.552 3.806 -0.595 - 2TET C34 58 3.562 3.693 -0.509 - 2TET C35 59 3.945 3.652 -0.502 - 2TET C36 60 3.971 3.513 -0.534 - 2TET C37 61 4.098 3.457 -0.511 - 2TET C38 62 4.208 3.534 -0.468 - 2TET C39 63 4.185 3.674 -0.440 - 2TET C40 64 4.052 3.729 -0.459 - 2TET C41 65 4.300 3.766 -0.405 - 2TET N2 66 4.272 3.838 -0.279 - 2TET C42 67 4.324 3.869 -0.511 - 2TET C43 68 3.763 3.532 -0.265 - 2TET C44 69 3.763 3.430 -0.176 - 2TET H20 70 3.552 3.216 -0.321 - 2TET H21 71 3.549 3.391 -0.496 - 2TET H22 72 3.879 3.865 -0.642 - 2TET H23 73 3.683 4.153 -0.795 - 2TET H24 74 3.811 4.024 -0.810 - 2TET H25 75 3.791 4.117 -0.659 - 2TET H26 76 3.453 3.844 -0.618 - 2TET H27 77 3.472 3.646 -0.472 - 2TET H28 78 3.900 3.444 -0.579 - 2TET H29 79 4.104 3.352 -0.539 - 2TET H30 80 4.294 3.469 -0.457 - 2TET H31 81 4.033 3.834 -0.439 - 2TET H32 82 4.390 3.704 -0.395 - 2TET H33 83 4.176 3.871 -0.265 - 2TET H34 84 4.417 3.926 -0.496 - 2TET H35 85 4.243 3.943 -0.510 - 2TET H36 86 4.331 3.834 -0.613 - 2TET H37 87 3.827 3.618 -0.248 - 2TET H38 88 3.824 3.440 -0.087 - 3TET C45 89 4.367 3.869 -0.190 - 3TET O5 90 4.490 3.858 -0.215 - 3TET C46 91 4.332 3.908 -0.048 - 3TET C47 92 4.427 3.942 0.042 - 3TET C48 93 4.391 3.991 0.170 - 3TET C49 94 4.255 3.991 0.218 - 3TET C50 95 4.219 4.041 0.353 - 3TET C51 96 4.137 3.958 0.431 - 3TET C52 97 4.092 4.013 0.552 - 3TET C53 98 4.121 4.147 0.593 - 3TET O6 99 4.077 4.189 0.718 - 3TET C54 100 4.092 4.330 0.757 - 3TET C55 101 4.198 4.222 0.505 - 3TET C56 102 4.255 4.172 0.389 - 3TET C57 103 4.106 3.813 0.408 - 3TET C58 104 4.208 3.723 0.364 - 3TET C59 105 4.180 3.594 0.335 - 3TET C60 106 4.055 3.546 0.357 - 3TET C61 107 3.947 3.628 0.404 - 3TET C62 108 3.976 3.767 0.423 - 3TET C63 109 3.813 3.560 0.424 - 3TET N3 110 3.717 3.626 0.328 - 3TET C64 111 3.766 3.573 0.573 - 3TET C65 112 4.154 3.946 0.127 - 3TET C66 113 4.197 3.915 -0.006 - 3TET H39 114 4.533 3.927 0.024 - 3TET H40 115 4.477 4.020 0.228 - 3TET H41 116 4.032 3.954 0.621 - 3TET H42 117 4.196 4.363 0.752 - 3TET H43 118 4.063 4.333 0.863 - 3TET H44 119 4.029 4.398 0.700 - 3TET H45 120 4.224 4.325 0.528 - 3TET H46 121 4.319 4.237 0.329 - 3TET H47 122 4.309 3.758 0.348 - 3TET H48 123 4.260 3.522 0.314 - 3TET H49 124 4.040 3.439 0.351 - 3TET H50 125 3.897 3.835 0.454 - 3TET H51 126 3.803 3.453 0.405 - 3TET H52 127 3.659 3.703 0.363 - 3TET H53 128 3.754 3.679 0.591 - 3TET H54 129 3.830 3.525 0.647 - 3TET H55 130 3.675 3.515 0.591 - 3TET H56 131 4.048 3.943 0.150 - 3TET H57 132 4.121 3.895 -0.080 - 4TET C67 133 3.683 3.570 0.211 - 4TET O7 134 3.754 3.483 0.165 - 4TET C68 135 3.579 3.629 0.125 - 4TET C69 136 3.534 3.760 0.142 - 4TET C70 137 3.434 3.821 0.056 - 4TET C71 138 3.387 3.752 -0.051 - 4TET C72 139 3.289 3.810 -0.149 - 4TET C73 140 3.295 3.948 -0.183 - 4TET C74 141 3.189 4.001 -0.260 - 4TET C75 142 3.075 3.931 -0.296 - 4TET O8 143 2.979 3.997 -0.374 - 4TET C76 144 2.911 4.101 -0.311 - 4TET C77 145 3.063 3.801 -0.247 - 4TET C78 146 3.172 3.740 -0.168 - 4TET C79 147 3.407 4.040 -0.159 - 4TET C80 148 3.391 4.168 -0.104 - 4TET C81 149 3.503 4.248 -0.069 - 4TET C82 150 3.632 4.196 -0.083 - 4TET C83 151 3.649 4.075 -0.151 - 4TET C84 152 3.538 4.001 -0.190 - 4TET C85 153 3.794 4.042 -0.180 - 4TET N4 154 3.816 4.093 -0.313 - 4TET C86 155 3.821 3.887 -0.170 - 4TET C87 156 3.427 3.622 -0.072 - 4TET C88 157 3.519 3.556 0.018 - 4TET H58 158 3.577 3.824 0.219 - 4TET H59 159 3.404 3.922 0.080 - 4TET H60 160 3.194 4.101 -0.302 - 4TET H61 161 2.974 4.190 -0.306 - 4TET H62 162 2.881 4.068 -0.211 - 4TET H63 163 2.817 4.119 -0.362 - 4TET H64 164 2.985 3.727 -0.264 - 4TET H65 165 3.163 3.642 -0.122 - 4TET H66 166 3.292 4.204 -0.076 - 4TET H67 167 3.489 4.346 -0.024 - 4TET H68 168 3.722 4.253 -0.060 - 4TET H69 169 3.547 3.909 -0.247 - 4TET H70 170 3.864 4.092 -0.113 - 4TET H71 171 3.740 4.123 -0.374 - 4TET H72 172 3.805 3.859 -0.066 - 4TET H73 173 3.924 3.870 -0.205 - 4TET H74 174 3.757 3.832 -0.240 - 4TET H75 175 3.391 3.573 -0.162 - 4TET H76 176 3.554 3.456 -0.005 - 5CAP C89 177 4.383 2.993 0.878 - 5CAP O9 178 4.327 2.919 0.772 - 5CAP H77 179 4.331 3.088 0.884 - 5CAP H78 180 4.492 3.002 0.883 - 5CAP H79 181 4.353 2.945 0.972 - 6CAP C90 182 4.004 4.335 -0.654 - 6CAP C91 183 4.052 4.282 -0.516 - 6CAP C92 184 4.053 4.393 -0.412 - 6CAP C93 185 4.193 4.222 -0.530 - 6CAP O10 186 3.953 4.179 -0.479 - 6CAP C94 187 3.944 4.130 -0.359 - 6CAP O11 188 4.036 4.092 -0.287 - 6CAP H80 189 3.924 4.408 -0.650 - 6CAP H81 190 3.982 4.255 -0.723 - 6CAP H82 191 4.090 4.381 -0.703 - 6CAP H83 192 3.952 4.426 -0.387 - 6CAP H84 193 4.109 4.484 -0.439 - 6CAP H85 194 4.107 4.355 -0.324 - 6CAP H86 195 4.191 4.141 -0.603 - 6CAP H87 196 4.264 4.299 -0.561 - 6CAP H88 197 4.234 4.184 -0.436 - 4.34669 4.34669 4.34669 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206000.0 - 197 - 1TET C1 1 4.388 3.041 0.763 - 1TET O1 2 4.503 3.030 0.800 - 1TET C2 3 4.346 2.964 0.640 - 1TET C3 4 4.438 2.904 0.540 - 1TET C4 5 4.393 2.832 0.424 - 1TET C5 6 4.257 2.821 0.401 - 1TET C6 7 4.199 2.738 0.290 - 1TET C7 8 4.101 2.780 0.192 - 1TET C8 9 4.058 2.686 0.100 - 1TET C9 10 4.111 2.552 0.099 - 1TET O2 11 4.074 2.456 0.006 - 1TET C10 12 3.963 2.474 -0.082 - 1TET C11 13 4.191 2.510 0.204 - 1TET C12 14 4.242 2.610 0.292 - 1TET C13 15 4.052 2.921 0.177 - 1TET C14 16 4.137 3.037 0.192 - 1TET C15 17 4.098 3.165 0.169 - 1TET C16 18 3.970 3.190 0.122 - 1TET C17 19 3.882 3.081 0.105 - 1TET C18 20 3.924 2.948 0.133 - 1TET C19 21 3.745 3.101 0.072 - 1TET N1 22 3.733 3.195 -0.047 - 1TET C20 23 3.657 3.157 0.184 - 1TET C21 24 4.167 2.885 0.484 - 1TET C22 25 4.210 2.952 0.602 - 1TET H1 26 4.546 2.908 0.545 - 1TET H2 27 4.461 2.783 0.356 - 1TET H3 28 3.996 2.728 0.021 - 1TET H4 29 3.868 2.481 -0.028 - 1TET H5 30 3.951 2.385 -0.144 - 1TET H6 31 3.978 2.558 -0.152 - 1TET H7 32 4.222 2.407 0.215 - 1TET H8 33 4.313 2.575 0.367 - 1TET H9 34 4.242 3.027 0.221 - 1TET H10 35 4.176 3.241 0.172 - 1TET H11 36 3.930 3.287 0.092 - 1TET H12 37 3.849 2.869 0.130 - 1TET H13 38 3.702 3.004 0.046 - 1TET H14 39 3.761 3.292 -0.036 - 1TET H15 40 3.689 3.258 0.214 - 1TET H16 41 3.662 3.090 0.269 - 1TET H17 42 3.554 3.165 0.149 - 1TET H18 43 4.060 2.876 0.465 - 1TET H19 44 4.129 2.979 0.670 - 2TET C23 45 3.679 3.162 -0.172 - 2TET O3 46 3.628 3.046 -0.180 - 2TET C24 47 3.662 3.262 -0.278 - 2TET C25 48 3.578 3.244 -0.390 - 2TET C26 49 3.560 3.343 -0.486 - 2TET C27 50 3.634 3.463 -0.481 - 2TET C28 51 3.624 3.570 -0.584 - 2TET C29 52 3.739 3.615 -0.656 - 2TET C30 53 3.722 3.729 -0.735 - 2TET C31 54 3.599 3.798 -0.748 - 2TET O4 55 3.586 3.908 -0.822 - 2TET C32 56 3.628 3.892 -0.964 - 2TET C33 57 3.489 3.748 -0.683 - 2TET C34 58 3.504 3.634 -0.609 - 2TET C35 59 3.868 3.554 -0.642 - 2TET C36 60 3.884 3.416 -0.652 - 2TET C37 61 4.007 3.353 -0.635 - 2TET C38 62 4.123 3.431 -0.623 - 2TET C39 63 4.118 3.564 -0.626 - 2TET C40 64 3.989 3.623 -0.635 - 2TET C41 65 4.243 3.652 -0.640 - 2TET N2 66 4.244 3.746 -0.525 - 2TET C42 67 4.243 3.733 -0.771 - 2TET C43 68 3.725 3.477 -0.374 - 2TET C44 69 3.732 3.381 -0.273 - 2TET H20 70 3.516 3.157 -0.402 - 2TET H21 71 3.477 3.330 -0.555 - 2TET H22 72 3.808 3.761 -0.793 - 2TET H23 73 3.669 3.988 -0.998 - 2TET H24 74 3.541 3.872 -1.025 - 2TET H25 75 3.712 3.821 -0.975 - 2TET H26 76 3.393 3.799 -0.684 - 2TET H27 77 3.409 3.608 -0.562 - 2TET H28 78 3.800 3.350 -0.674 - 2TET H29 79 4.015 3.245 -0.628 - 2TET H30 80 4.219 3.381 -0.610 - 2TET H31 81 3.984 3.732 -0.640 - 2TET H32 82 4.330 3.584 -0.638 - 2TET H33 83 4.158 3.798 -0.510 - 2TET H34 84 4.152 3.791 -0.781 - 2TET H35 85 4.246 3.666 -0.858 - 2TET H36 86 4.331 3.798 -0.776 - 2TET H37 87 3.787 3.565 -0.368 - 2TET H38 88 3.808 3.399 -0.196 - 3TET C45 89 4.349 3.766 -0.441 - 3TET O5 90 4.459 3.719 -0.475 - 3TET C46 91 4.330 3.823 -0.310 - 3TET C47 92 4.434 3.891 -0.243 - 3TET C48 93 4.410 3.961 -0.131 - 3TET C49 94 4.292 3.951 -0.063 - 3TET C50 95 4.282 4.026 0.068 - 3TET C51 96 4.234 3.968 0.184 - 3TET C52 97 4.220 4.046 0.299 - 3TET C53 98 4.259 4.180 0.306 - 3TET O6 99 4.246 4.258 0.415 - 3TET C54 100 4.249 4.193 0.545 - 3TET C55 101 4.315 4.234 0.189 - 3TET C56 102 4.335 4.160 0.076 - 3TET C57 103 4.216 3.816 0.190 - 3TET C58 104 4.325 3.732 0.158 - 3TET C59 105 4.302 3.592 0.167 - 3TET C60 106 4.179 3.541 0.202 - 3TET C61 107 4.076 3.624 0.245 - 3TET C62 108 4.101 3.762 0.243 - 3TET C63 109 3.944 3.560 0.275 - 3TET N3 110 3.838 3.634 0.193 - 3TET C64 111 3.907 3.569 0.426 - 3TET C65 112 4.184 3.880 -0.116 - 3TET C66 113 4.201 3.825 -0.246 - 3TET H39 114 4.531 3.894 -0.292 - 3TET H40 115 4.504 4.002 -0.095 - 3TET H41 116 4.175 3.991 0.382 - 3TET H42 117 4.267 4.269 0.622 - 3TET H43 118 4.335 4.126 0.545 - 3TET H44 119 4.150 4.154 0.569 - 3TET H45 120 4.356 4.334 0.180 - 3TET H46 121 4.382 4.208 -0.010 - 3TET H47 122 4.424 3.769 0.132 - 3TET H48 123 4.383 3.523 0.144 - 3TET H49 124 4.155 3.438 0.179 - 3TET H50 125 4.016 3.828 0.260 - 3TET H51 126 3.934 3.456 0.242 - 3TET H52 127 3.815 3.730 0.218 - 3TET H53 128 3.910 3.671 0.465 - 3TET H54 129 3.979 3.514 0.488 - 3TET H55 130 3.806 3.531 0.443 - 3TET H56 131 4.092 3.873 -0.061 - 3TET H57 132 4.119 3.773 -0.294 - 4TET C67 133 3.776 3.586 0.078 - 4TET O7 134 3.777 3.465 0.052 - 4TET C68 135 3.706 3.684 -0.017 - 4TET C69 136 3.606 3.639 -0.107 - 4TET C70 137 3.539 3.730 -0.191 - 4TET C71 138 3.578 3.868 -0.184 - 4TET C72 139 3.506 3.970 -0.273 - 4TET C73 140 3.447 4.096 -0.230 - 4TET C74 141 3.383 4.176 -0.328 - 4TET C75 142 3.384 4.142 -0.463 - 4TET O8 143 3.347 4.230 -0.561 - 4TET C76 144 3.458 4.278 -0.645 - 4TET C77 145 3.454 4.025 -0.501 - 4TET C78 146 3.501 3.936 -0.404 - 4TET C79 147 3.461 4.135 -0.086 - 4TET C80 148 3.492 4.269 -0.056 - 4TET C81 149 3.474 4.321 0.070 - 4TET C82 150 3.430 4.240 0.176 - 4TET C83 151 3.416 4.100 0.151 - 4TET C84 152 3.418 4.053 0.021 - 4TET C85 153 3.404 4.010 0.271 - 4TET N4 154 3.504 3.901 0.270 - 4TET C86 155 3.267 3.943 0.276 - 4TET C87 156 3.682 3.906 -0.100 - 4TET C88 157 3.745 3.817 -0.012 - 4TET H58 158 3.579 3.534 -0.116 - 4TET H59 159 3.458 3.697 -0.254 - 4TET H60 160 3.353 4.277 -0.304 - 4TET H61 161 3.549 4.304 -0.589 - 4TET H62 162 3.431 4.367 -0.703 - 4TET H63 163 3.479 4.200 -0.719 - 4TET H64 164 3.455 4.008 -0.609 - 4TET H65 165 3.544 3.841 -0.433 - 4TET H66 166 3.525 4.340 -0.133 - 4TET H67 167 3.500 4.425 0.088 - 4TET H68 168 3.417 4.279 0.276 - 4TET H69 169 3.390 3.950 0.004 - 4TET H70 170 3.416 4.065 0.364 - 4TET H71 171 3.506 3.836 0.192 - 4TET H72 172 3.189 4.017 0.291 - 4TET H73 173 3.266 3.874 0.360 - 4TET H74 174 3.249 3.890 0.182 - 4TET H75 175 3.720 4.008 -0.092 - 4TET H76 176 3.813 3.856 0.064 - 5CAP C89 177 4.345 3.237 0.893 - 5CAP O9 178 4.294 3.121 0.822 - 5CAP H77 179 4.268 3.300 0.938 - 5CAP H78 180 4.406 3.309 0.837 - 5CAP H79 181 4.410 3.201 0.974 - 6CAP C90 182 3.740 4.268 0.452 - 6CAP C91 183 3.767 4.133 0.377 - 6CAP C92 184 3.877 4.063 0.450 - 6CAP C93 185 3.813 4.167 0.236 - 6CAP O10 186 3.649 4.056 0.379 - 6CAP C94 187 3.628 3.941 0.313 - 6CAP O11 188 3.717 3.858 0.288 - 6CAP H80 189 3.670 4.252 0.534 - 6CAP H81 190 3.691 4.333 0.380 - 6CAP H82 191 3.831 4.314 0.491 - 6CAP H83 192 3.903 3.969 0.400 - 6CAP H84 193 3.845 4.046 0.552 - 6CAP H85 194 3.968 4.124 0.443 - 6CAP H86 195 3.726 4.197 0.175 - 6CAP H87 196 3.888 4.246 0.237 - 6CAP H88 197 3.856 4.077 0.191 - 4.33407 4.33407 4.33407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 208000.0 - 197 - 1TET C1 1 4.410 3.070 0.662 - 1TET O1 2 4.530 3.106 0.652 - 1TET C2 3 4.356 2.966 0.566 - 1TET C3 4 4.444 2.906 0.473 - 1TET C4 5 4.396 2.831 0.367 - 1TET C5 6 4.255 2.818 0.351 - 1TET C6 7 4.207 2.732 0.240 - 1TET C7 8 4.095 2.758 0.164 - 1TET C8 9 4.025 2.652 0.108 - 1TET C9 10 4.075 2.520 0.119 - 1TET O2 11 4.000 2.414 0.068 - 1TET C10 12 4.073 2.334 -0.027 - 1TET C11 13 4.197 2.501 0.181 - 1TET C12 14 4.264 2.604 0.242 - 1TET C13 15 4.049 2.895 0.149 - 1TET C14 16 4.146 2.994 0.138 - 1TET C15 17 4.108 3.127 0.107 - 1TET C16 18 3.975 3.163 0.099 - 1TET C17 19 3.873 3.061 0.112 - 1TET C18 20 3.913 2.936 0.145 - 1TET C19 21 3.730 3.087 0.087 - 1TET N1 22 3.717 3.168 -0.033 - 1TET C20 23 3.655 3.162 0.205 - 1TET C21 24 4.167 2.878 0.440 - 1TET C22 25 4.218 2.950 0.550 - 1TET H1 26 4.552 2.914 0.483 - 1TET H2 27 4.465 2.784 0.296 - 1TET H3 28 3.932 2.667 0.051 - 1TET H4 29 4.007 2.252 -0.057 - 1TET H5 30 4.163 2.296 0.021 - 1TET H6 31 4.095 2.393 -0.117 - 1TET H7 32 4.249 2.406 0.190 - 1TET H8 33 4.352 2.579 0.300 - 1TET H9 34 4.253 2.980 0.151 - 1TET H10 35 4.187 3.194 0.076 - 1TET H11 36 3.951 3.267 0.081 - 1TET H12 37 3.841 2.857 0.166 - 1TET H13 38 3.684 2.988 0.071 - 1TET H14 39 3.746 3.266 -0.028 - 1TET H15 40 3.712 3.244 0.248 - 1TET H16 41 3.625 3.098 0.289 - 1TET H17 42 3.558 3.191 0.165 - 1TET H18 43 4.062 2.856 0.429 - 1TET H19 44 4.141 2.997 0.611 - 2TET C23 45 3.663 3.119 -0.156 - 2TET O3 46 3.626 3.004 -0.173 - 2TET C24 47 3.643 3.216 -0.268 - 2TET C25 48 3.568 3.185 -0.383 - 2TET C26 49 3.543 3.282 -0.481 - 2TET C27 50 3.606 3.408 -0.477 - 2TET C28 51 3.582 3.505 -0.590 - 2TET C29 52 3.682 3.582 -0.648 - 2TET C30 53 3.645 3.673 -0.747 - 2TET C31 54 3.508 3.675 -0.792 - 2TET O4 55 3.476 3.767 -0.887 - 2TET C32 56 3.423 3.708 -1.006 - 2TET C33 57 3.413 3.592 -0.739 - 2TET C34 58 3.446 3.503 -0.637 - 2TET C35 59 3.828 3.572 -0.617 - 2TET C36 60 3.887 3.449 -0.612 - 2TET C37 61 4.026 3.440 -0.581 - 2TET C38 62 4.106 3.555 -0.565 - 2TET C39 63 4.041 3.680 -0.578 - 2TET C40 64 3.905 3.691 -0.607 - 2TET C41 65 4.123 3.806 -0.569 - 2TET N2 66 4.115 3.862 -0.434 - 2TET C42 67 4.075 3.912 -0.674 - 2TET C43 68 3.692 3.439 -0.368 - 2TET C44 69 3.717 3.337 -0.274 - 2TET H20 70 3.522 3.086 -0.392 - 2TET H21 71 3.485 3.247 -0.566 - 2TET H22 72 3.718 3.736 -0.796 - 2TET H23 73 3.351 3.768 -1.062 - 2TET H24 74 3.379 3.608 -0.995 - 2TET H25 75 3.502 3.699 -1.081 - 2TET H26 76 3.309 3.604 -0.771 - 2TET H27 77 3.367 3.445 -0.591 - 2TET H28 78 3.838 3.353 -0.622 - 2TET H29 79 4.077 3.344 -0.578 - 2TET H30 80 4.214 3.553 -0.555 - 2TET H31 81 3.857 3.788 -0.610 - 2TET H32 82 4.225 3.774 -0.591 - 2TET H33 83 4.045 3.819 -0.372 - 2TET H34 84 4.145 3.995 -0.685 - 2TET H35 85 3.977 3.947 -0.642 - 2TET H36 86 4.071 3.866 -0.774 - 2TET H37 87 3.744 3.535 -0.372 - 2TET H38 88 3.793 3.351 -0.197 - 3TET C45 89 4.229 3.920 -0.372 - 3TET O5 90 4.323 3.948 -0.446 - 3TET C46 91 4.246 3.941 -0.230 - 3TET C47 92 4.374 3.964 -0.171 - 3TET C48 93 4.388 3.986 -0.034 - 3TET C49 94 4.279 3.975 0.049 - 3TET C50 95 4.299 4.011 0.187 - 3TET C51 96 4.263 3.929 0.297 - 3TET C52 97 4.283 3.983 0.431 - 3TET C53 98 4.348 4.107 0.463 - 3TET O6 99 4.387 4.141 0.586 - 3TET C54 100 4.321 4.074 0.699 - 3TET C55 101 4.380 4.182 0.350 - 3TET C56 102 4.353 4.137 0.219 - 3TET C57 103 4.217 3.798 0.282 - 3TET C58 104 4.299 3.702 0.224 - 3TET C59 105 4.256 3.569 0.199 - 3TET C60 106 4.125 3.534 0.246 - 3TET C61 107 4.039 3.627 0.306 - 3TET C62 108 4.088 3.756 0.328 - 3TET C63 109 3.892 3.592 0.319 - 3TET N3 110 3.817 3.656 0.208 - 3TET C64 111 3.826 3.641 0.451 - 3TET C65 112 4.150 3.953 -0.004 - 3TET C66 113 4.138 3.931 -0.142 - 3TET H39 114 4.457 3.966 -0.242 - 3TET H40 115 4.485 4.016 0.004 - 3TET H41 116 4.270 3.908 0.507 - 3TET H42 117 4.363 4.096 0.797 - 3TET H43 118 4.336 3.967 0.688 - 3TET H44 119 4.215 4.104 0.708 - 3TET H45 120 4.424 4.280 0.372 - 3TET H46 121 4.380 4.206 0.140 - 3TET H47 122 4.403 3.724 0.198 - 3TET H48 123 4.325 3.498 0.155 - 3TET H49 124 4.089 3.435 0.223 - 3TET H50 125 4.025 3.834 0.367 - 3TET H51 126 3.881 3.483 0.321 - 3TET H52 127 3.791 3.752 0.227 - 3TET H53 128 3.878 3.613 0.543 - 3TET H54 129 3.731 3.588 0.466 - 3TET H55 130 3.816 3.749 0.447 - 3TET H56 131 4.065 3.951 0.063 - 3TET H57 132 4.036 3.923 -0.177 - 4TET C67 133 3.779 3.595 0.094 - 4TET O7 134 3.769 3.469 0.080 - 4TET C68 135 3.726 3.685 -0.020 - 4TET C69 136 3.613 3.646 -0.099 - 4TET C70 137 3.563 3.737 -0.194 - 4TET C71 138 3.617 3.861 -0.214 - 4TET C72 139 3.567 3.944 -0.327 - 4TET C73 140 3.532 4.086 -0.312 - 4TET C74 141 3.494 4.153 -0.429 - 4TET C75 142 3.489 4.091 -0.551 - 4TET O8 143 3.460 4.180 -0.651 - 4TET C76 144 3.379 4.133 -0.760 - 4TET C77 145 3.523 3.962 -0.566 - 4TET C78 146 3.567 3.887 -0.455 - 4TET C79 147 3.540 4.165 -0.183 - 4TET C80 148 3.609 4.288 -0.184 - 4TET C81 149 3.618 4.368 -0.071 - 4TET C82 150 3.567 4.321 0.052 - 4TET C83 151 3.505 4.190 0.058 - 4TET C84 152 3.492 4.117 -0.062 - 4TET C85 153 3.455 4.128 0.189 - 4TET N4 154 3.540 4.023 0.231 - 4TET C86 155 3.315 4.071 0.190 - 4TET C87 156 3.725 3.902 -0.135 - 4TET C88 157 3.782 3.812 -0.044 - 4TET H58 158 3.556 3.557 -0.076 - 4TET H59 159 3.482 3.701 -0.254 - 4TET H60 160 3.468 4.257 -0.416 - 4TET H61 161 3.407 4.033 -0.794 - 4TET H62 162 3.389 4.203 -0.845 - 4TET H63 163 3.271 4.135 -0.742 - 4TET H64 164 3.528 3.917 -0.665 - 4TET H65 165 3.586 3.781 -0.455 - 4TET H66 166 3.657 4.321 -0.275 - 4TET H67 167 3.675 4.460 -0.073 - 4TET H68 168 3.560 4.385 0.139 - 4TET H69 169 3.454 4.017 -0.065 - 4TET H70 170 3.470 4.203 0.267 - 4TET H71 171 3.532 3.931 0.188 - 4TET H72 172 3.306 3.990 0.117 - 4TET H73 173 3.256 4.159 0.163 - 4TET H74 174 3.286 4.038 0.291 - 4TET H75 175 3.768 4.001 -0.143 - 4TET H76 176 3.870 3.837 0.015 - 5CAP C89 177 4.363 3.220 0.838 - 5CAP O9 178 4.317 3.130 0.741 - 5CAP H77 179 4.352 3.326 0.813 - 5CAP H78 180 4.470 3.206 0.859 - 5CAP H79 181 4.308 3.191 0.928 - 6CAP C90 182 3.838 4.342 0.373 - 6CAP C91 183 3.842 4.194 0.345 - 6CAP C92 184 3.926 4.119 0.444 - 6CAP C93 185 3.915 4.178 0.212 - 6CAP O10 186 3.700 4.164 0.340 - 6CAP C94 187 3.662 4.042 0.287 - 6CAP O11 188 3.726 3.932 0.284 - 6CAP H80 189 3.773 4.391 0.300 - 6CAP H81 190 3.938 4.386 0.373 - 6CAP H82 191 3.796 4.360 0.472 - 6CAP H83 192 3.881 4.136 0.542 - 6CAP H84 193 4.031 4.153 0.445 - 6CAP H85 194 3.919 4.012 0.423 - 6CAP H86 195 4.018 4.212 0.215 - 6CAP H87 196 3.914 4.071 0.189 - 6CAP H88 197 3.869 4.231 0.129 - 4.35303 4.35303 4.35303 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212000.0 - 197 - 1TET C1 1 4.256 2.917 -0.398 - 1TET O1 2 4.348 2.852 -0.445 - 1TET C2 3 4.251 2.934 -0.253 - 1TET C3 4 4.351 2.876 -0.171 - 1TET C4 5 4.337 2.897 -0.030 - 1TET C5 6 4.239 2.979 0.031 - 1TET C6 7 4.249 3.020 0.175 - 1TET C7 8 4.140 3.032 0.262 - 1TET C8 9 4.162 3.056 0.395 - 1TET C9 10 4.282 3.089 0.446 - 1TET O2 11 4.291 3.117 0.583 - 1TET C10 12 4.415 3.104 0.653 - 1TET C11 13 4.394 3.092 0.363 - 1TET C12 14 4.375 3.062 0.228 - 1TET C13 15 4.002 2.988 0.229 - 1TET C14 16 3.973 2.873 0.158 - 1TET C15 17 3.844 2.829 0.130 - 1TET C16 18 3.743 2.917 0.170 - 1TET C17 19 3.766 3.036 0.238 - 1TET C18 20 3.891 3.071 0.268 - 1TET C19 21 3.640 3.112 0.248 - 1TET N1 22 3.621 3.199 0.131 - 1TET C20 23 3.643 3.199 0.369 - 1TET C21 24 4.148 3.031 -0.057 - 1TET C22 25 4.148 3.012 -0.194 - 1TET H1 26 4.439 2.820 -0.203 - 1TET H2 27 4.420 2.854 0.025 - 1TET H3 28 4.084 3.060 0.470 - 1TET H4 29 4.501 3.154 0.604 - 1TET H5 30 4.438 2.998 0.667 - 1TET H6 31 4.414 3.148 0.752 - 1TET H7 32 4.494 3.120 0.395 - 1TET H8 33 4.458 3.057 0.158 - 1TET H9 34 4.060 2.816 0.127 - 1TET H10 35 3.829 2.744 0.065 - 1TET H11 36 3.640 2.889 0.150 - 1TET H12 37 3.913 3.163 0.322 - 1TET H13 38 3.555 3.045 0.261 - 1TET H14 39 3.665 3.290 0.132 - 1TET H15 40 3.666 3.138 0.457 - 1TET H16 41 3.543 3.243 0.375 - 1TET H17 42 3.704 3.288 0.364 - 1TET H18 43 4.065 3.090 -0.021 - 1TET H19 44 4.067 3.058 -0.249 - 2TET C23 45 3.550 3.158 0.021 - 2TET O3 46 3.488 3.050 0.016 - 2TET C24 47 3.551 3.243 -0.103 - 2TET C25 48 3.646 3.350 -0.125 - 2TET C26 49 3.631 3.426 -0.241 - 2TET C27 50 3.532 3.398 -0.342 - 2TET C28 51 3.519 3.487 -0.464 - 2TET C29 52 3.630 3.528 -0.545 - 2TET C30 53 3.597 3.614 -0.648 - 2TET C31 54 3.466 3.665 -0.681 - 2TET O4 55 3.444 3.755 -0.785 - 2TET C32 56 3.488 3.701 -0.909 - 2TET C33 57 3.362 3.616 -0.597 - 2TET C34 58 3.394 3.530 -0.488 - 2TET C35 59 3.766 3.465 -0.545 - 2TET C36 60 3.783 3.328 -0.513 - 2TET C37 61 3.905 3.268 -0.501 - 2TET C38 62 4.020 3.346 -0.519 - 2TET C39 63 4.010 3.483 -0.540 - 2TET C40 64 3.884 3.541 -0.550 - 2TET C41 65 4.142 3.558 -0.540 - 2TET N2 66 4.162 3.627 -0.418 - 2TET C42 67 4.157 3.646 -0.665 - 2TET C43 68 3.452 3.287 -0.324 - 2TET C44 69 3.461 3.217 -0.206 - 2TET H20 70 3.713 3.380 -0.045 - 2TET H21 71 3.703 3.507 -0.252 - 2TET H22 72 3.677 3.643 -0.715 - 2TET H23 73 3.483 3.592 -0.915 - 2TET H24 74 3.592 3.734 -0.921 - 2TET H25 75 3.429 3.753 -0.986 - 2TET H26 76 3.264 3.657 -0.620 - 2TET H27 77 3.318 3.491 -0.421 - 2TET H28 78 3.696 3.263 -0.502 - 2TET H29 79 3.908 3.160 -0.486 - 2TET H30 80 4.119 3.308 -0.496 - 2TET H31 81 3.876 3.649 -0.563 - 2TET H32 82 4.229 3.490 -0.540 - 2TET H33 83 4.088 3.691 -0.390 - 2TET H34 84 4.150 3.587 -0.756 - 2TET H35 85 4.254 3.697 -0.665 - 2TET H36 86 4.081 3.725 -0.664 - 2TET H37 87 3.379 3.263 -0.401 - 2TET H38 88 3.393 3.133 -0.205 - 3TET C45 89 4.282 3.628 -0.344 - 3TET O5 90 4.372 3.558 -0.385 - 3TET C46 91 4.291 3.697 -0.217 - 3TET C47 92 4.183 3.773 -0.169 - 3TET C48 93 4.202 3.845 -0.054 - 3TET C49 94 4.325 3.849 0.014 - 3TET C50 95 4.338 3.920 0.142 - 3TET C51 96 4.286 3.865 0.264 - 3TET C52 97 4.289 3.953 0.376 - 3TET C53 98 4.345 4.084 0.377 - 3TET O6 99 4.331 4.162 0.484 - 3TET C54 100 4.370 4.300 0.488 - 3TET C55 101 4.404 4.121 0.255 - 3TET C56 102 4.404 4.043 0.137 - 3TET C57 103 4.227 3.735 0.266 - 3TET C58 104 4.301 3.626 0.230 - 3TET C59 105 4.248 3.497 0.252 - 3TET C60 106 4.119 3.479 0.296 - 3TET C61 107 4.044 3.592 0.340 - 3TET C62 108 4.097 3.721 0.320 - 3TET C63 109 3.899 3.571 0.393 - 3TET N3 110 3.817 3.648 0.302 - 3TET C64 111 3.884 3.624 0.537 - 3TET C65 112 4.429 3.773 -0.031 - 3TET C66 113 4.413 3.699 -0.148 - 3TET H39 114 4.086 3.786 -0.215 - 3TET H40 115 4.129 3.914 -0.013 - 3TET H41 116 4.249 3.913 0.470 - 3TET H42 117 4.307 4.367 0.429 - 3TET H43 118 4.475 4.315 0.459 - 3TET H44 119 4.342 4.324 0.591 - 3TET H45 120 4.450 4.217 0.242 - 3TET H46 121 4.459 4.078 0.051 - 3TET H47 122 4.401 3.633 0.188 - 3TET H48 123 4.307 3.410 0.228 - 3TET H49 124 4.074 3.380 0.289 - 3TET H50 125 4.035 3.805 0.351 - 3TET H51 126 3.868 3.467 0.396 - 3TET H52 127 3.817 3.750 0.303 - 3TET H53 128 3.930 3.554 0.608 - 3TET H54 129 3.778 3.626 0.559 - 3TET H55 130 3.929 3.724 0.551 - 3TET H56 131 4.522 3.766 0.024 - 3TET H57 132 4.496 3.641 -0.189 - 4TET C67 133 3.754 3.591 0.190 - 4TET O7 134 3.737 3.469 0.186 - 4TET C68 135 3.694 3.683 0.085 - 4TET C69 136 3.585 3.645 0.001 - 4TET C70 137 3.532 3.736 -0.093 - 4TET C71 138 3.595 3.861 -0.110 - 4TET C72 139 3.545 3.947 -0.216 - 4TET C73 140 3.538 4.091 -0.217 - 4TET C74 141 3.503 4.158 -0.337 - 4TET C75 142 3.470 4.092 -0.455 - 4TET O8 143 3.419 4.176 -0.557 - 4TET C76 144 3.369 4.110 -0.680 - 4TET C77 145 3.471 3.949 -0.454 - 4TET C78 146 3.516 3.882 -0.338 - 4TET C79 147 3.557 4.173 -0.094 - 4TET C80 148 3.648 4.282 -0.102 - 4TET C81 149 3.677 4.356 0.009 - 4TET C82 150 3.621 4.321 0.128 - 4TET C83 151 3.537 4.203 0.139 - 4TET C84 152 3.499 4.131 0.027 - 4TET C85 153 3.499 4.153 0.282 - 4TET N4 154 3.575 4.038 0.321 - 4TET C86 155 3.344 4.138 0.298 - 4TET C87 156 3.701 3.901 -0.029 - 4TET C88 157 3.751 3.813 0.063 - 4TET H58 158 3.532 3.553 0.020 - 4TET H59 159 3.443 3.704 -0.146 - 4TET H60 160 3.494 4.267 -0.335 - 4TET H61 161 3.273 4.065 -0.656 - 4TET H62 162 3.440 4.034 -0.716 - 4TET H63 163 3.355 4.190 -0.754 - 4TET H64 164 3.440 3.891 -0.540 - 4TET H65 165 3.514 3.774 -0.352 - 4TET H66 166 3.684 4.319 -0.197 - 4TET H67 167 3.750 4.437 0.007 - 4TET H68 168 3.653 4.375 0.216 - 4TET H69 169 3.442 4.039 0.027 - 4TET H70 170 3.539 4.228 0.350 - 4TET H71 171 3.535 3.951 0.286 - 4TET H72 172 3.312 4.103 0.396 - 4TET H73 173 3.302 4.061 0.231 - 4TET H74 174 3.296 4.236 0.287 - 4TET H75 175 3.759 3.993 -0.031 - 4TET H76 176 3.832 3.850 0.124 - 5CAP C89 177 4.194 3.012 -0.607 - 5CAP O9 178 4.170 2.996 -0.466 - 5CAP H77 179 4.299 3.039 -0.623 - 5CAP H78 180 4.127 3.086 -0.650 - 5CAP H79 181 4.176 2.917 -0.658 - 6CAP C90 182 3.947 4.329 0.373 - 6CAP C91 183 3.918 4.175 0.372 - 6CAP C92 184 3.954 4.111 0.504 - 6CAP C93 185 3.994 4.108 0.259 - 6CAP O10 186 3.783 4.156 0.333 - 6CAP C94 187 3.711 4.038 0.339 - 6CAP O11 188 3.762 3.931 0.356 - 6CAP H80 189 4.050 4.345 0.341 - 6CAP H81 190 3.929 4.365 0.474 - 6CAP H82 191 3.888 4.381 0.297 - 6CAP H83 192 3.882 4.134 0.583 - 6CAP H84 193 4.047 4.157 0.535 - 6CAP H85 194 3.969 4.003 0.503 - 6CAP H86 195 4.101 4.129 0.270 - 6CAP H87 196 3.988 3.998 0.262 - 6CAP H88 197 3.968 4.134 0.155 - 4.34995 4.34995 4.34995 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216000.0 - 197 - 1TET C1 1 4.296 2.734 -0.221 - 1TET O1 2 4.372 2.636 -0.208 - 1TET C2 3 4.258 2.810 -0.104 - 1TET C3 4 4.299 2.778 0.024 - 1TET C4 5 4.270 2.866 0.131 - 1TET C5 6 4.181 2.972 0.117 - 1TET C6 7 4.139 3.052 0.237 - 1TET C7 8 4.010 3.078 0.284 - 1TET C8 9 3.986 3.169 0.395 - 1TET C9 10 4.104 3.224 0.463 - 1TET O2 11 4.078 3.310 0.568 - 1TET C10 12 4.178 3.375 0.642 - 1TET C11 13 4.228 3.186 0.421 - 1TET C12 14 4.249 3.103 0.314 - 1TET C13 15 3.888 3.031 0.213 - 1TET C14 16 3.883 2.895 0.171 - 1TET C15 17 3.771 2.849 0.102 - 1TET C16 18 3.657 2.935 0.081 - 1TET C17 19 3.663 3.066 0.132 - 1TET C18 20 3.780 3.113 0.185 - 1TET C19 21 3.547 3.158 0.122 - 1TET N1 22 3.570 3.244 0.012 - 1TET C20 23 3.526 3.242 0.250 - 1TET C21 24 4.131 2.998 -0.016 - 1TET C22 25 4.166 2.917 -0.118 - 1TET H1 26 4.365 2.693 0.041 - 1TET H2 27 4.299 2.842 0.233 - 1TET H3 28 3.886 3.181 0.434 - 1TET H4 29 4.142 3.445 0.718 - 1TET H5 30 4.233 3.440 0.573 - 1TET H6 31 4.256 3.306 0.675 - 1TET H7 32 4.313 3.227 0.476 - 1TET H8 33 4.348 3.076 0.279 - 1TET H9 34 3.965 2.825 0.177 - 1TET H10 35 3.769 2.746 0.071 - 1TET H11 36 3.566 2.901 0.031 - 1TET H12 37 3.799 3.219 0.196 - 1TET H13 38 3.456 3.099 0.100 - 1TET H14 39 3.665 3.248 -0.025 - 1TET H15 40 3.609 3.309 0.275 - 1TET H16 41 3.496 3.182 0.336 - 1TET H17 42 3.439 3.307 0.235 - 1TET H18 43 4.067 3.085 -0.026 - 1TET H19 44 4.133 2.951 -0.216 - 2TET C23 45 3.471 3.294 -0.079 - 2TET O3 46 3.357 3.263 -0.059 - 2TET C24 47 3.516 3.371 -0.196 - 2TET C25 48 3.633 3.440 -0.197 - 2TET C26 49 3.677 3.505 -0.314 - 2TET C27 50 3.603 3.502 -0.430 - 2TET C28 51 3.639 3.571 -0.556 - 2TET C29 52 3.764 3.551 -0.629 - 2TET C30 53 3.788 3.619 -0.753 - 2TET C31 54 3.687 3.692 -0.817 - 2TET O4 55 3.692 3.753 -0.943 - 2TET C32 56 3.780 3.705 -1.043 - 2TET C33 57 3.574 3.718 -0.746 - 2TET C34 58 3.546 3.663 -0.616 - 2TET C35 59 3.870 3.454 -0.583 - 2TET C36 60 3.836 3.326 -0.531 - 2TET C37 61 3.943 3.240 -0.502 - 2TET C38 62 4.075 3.278 -0.510 - 2TET C39 63 4.111 3.402 -0.563 - 2TET C40 64 4.004 3.492 -0.596 - 2TET C41 65 4.256 3.449 -0.563 - 2TET N2 66 4.263 3.564 -0.474 - 2TET C42 67 4.295 3.483 -0.713 - 2TET C43 68 3.482 3.430 -0.429 - 2TET C44 69 3.437 3.370 -0.313 - 2TET H20 70 3.695 3.449 -0.108 - 2TET H21 71 3.762 3.572 -0.320 - 2TET H22 72 3.884 3.612 -0.801 - 2TET H23 73 3.776 3.598 -1.063 - 2TET H24 74 3.883 3.742 -1.026 - 2TET H25 75 3.744 3.750 -1.136 - 2TET H26 76 3.509 3.786 -0.799 - 2TET H27 77 3.459 3.682 -0.554 - 2TET H28 78 3.732 3.296 -0.524 - 2TET H29 79 3.912 3.145 -0.462 - 2TET H30 80 4.154 3.210 -0.478 - 2TET H31 81 4.028 3.592 -0.633 - 2TET H32 82 4.321 3.369 -0.523 - 2TET H33 83 4.178 3.597 -0.428 - 2TET H34 84 4.401 3.506 -0.711 - 2TET H35 85 4.238 3.570 -0.745 - 2TET H36 86 4.276 3.396 -0.777 - 2TET H37 87 3.426 3.416 -0.522 - 2TET H38 88 3.347 3.308 -0.318 - 3TET C45 89 4.384 3.611 -0.428 - 3TET O5 90 4.493 3.572 -0.485 - 3TET C46 91 4.380 3.703 -0.314 - 3TET C47 92 4.259 3.731 -0.246 - 3TET C48 93 4.246 3.834 -0.151 - 3TET C49 94 4.356 3.911 -0.116 - 3TET C50 95 4.337 4.003 0.000 - 3TET C51 96 4.286 3.968 0.126 - 3TET C52 97 4.258 4.068 0.213 - 3TET C53 98 4.293 4.201 0.193 - 3TET O6 99 4.264 4.286 0.300 - 3TET C54 100 4.322 4.417 0.299 - 3TET C55 101 4.343 4.233 0.070 - 3TET C56 102 4.367 4.139 -0.031 - 3TET C57 103 4.261 3.822 0.165 - 3TET C58 104 4.364 3.724 0.133 - 3TET C59 105 4.342 3.595 0.173 - 3TET C60 106 4.226 3.554 0.242 - 3TET C61 107 4.135 3.652 0.285 - 3TET C62 108 4.148 3.785 0.242 - 3TET C63 109 4.019 3.613 0.371 - 3TET N3 110 3.901 3.663 0.315 - 3TET C64 111 4.039 3.670 0.510 - 3TET C65 112 4.484 3.888 -0.174 - 3TET C66 113 4.489 3.790 -0.280 - 3TET H39 114 4.167 3.677 -0.262 - 3TET H40 115 4.148 3.844 -0.108 - 3TET H41 116 4.214 4.037 0.306 - 3TET H42 117 4.266 4.484 0.234 - 3TET H43 118 4.426 4.416 0.263 - 3TET H44 119 4.319 4.464 0.397 - 3TET H45 120 4.370 4.335 0.045 - 3TET H46 121 4.398 4.175 -0.128 - 3TET H47 122 4.452 3.753 0.075 - 3TET H48 123 4.415 3.524 0.136 - 3TET H49 124 4.213 3.448 0.263 - 3TET H50 125 4.080 3.859 0.281 - 3TET H51 126 4.007 3.505 0.371 - 3TET H52 127 3.880 3.761 0.332 - 3TET H53 128 4.042 3.780 0.511 - 3TET H54 129 4.125 3.631 0.564 - 3TET H55 130 3.950 3.643 0.569 - 3TET H56 131 4.575 3.940 -0.148 - 3TET H57 132 4.588 3.767 -0.320 - 4TET C67 133 3.807 3.590 0.235 - 4TET O7 134 3.815 3.469 0.217 - 4TET C68 135 3.711 3.664 0.147 - 4TET C69 136 3.578 3.619 0.118 - 4TET C70 137 3.501 3.683 0.019 - 4TET C71 138 3.548 3.803 -0.037 - 4TET C72 139 3.471 3.868 -0.145 - 4TET C73 140 3.445 4.006 -0.153 - 4TET C74 141 3.364 4.064 -0.258 - 4TET C75 142 3.311 3.983 -0.359 - 4TET O8 143 3.227 4.042 -0.449 - 4TET C76 144 3.138 3.954 -0.519 - 4TET C77 145 3.348 3.845 -0.353 - 4TET C78 146 3.423 3.790 -0.249 - 4TET C79 147 3.492 4.108 -0.054 - 4TET C80 148 3.533 4.235 -0.093 - 4TET C81 149 3.567 4.337 -0.003 - 4TET C82 150 3.575 4.306 0.132 - 4TET C83 151 3.536 4.176 0.178 - 4TET C84 152 3.495 4.082 0.082 - 4TET C85 153 3.558 4.134 0.322 - 4TET N4 154 3.665 4.033 0.326 - 4TET C86 155 3.440 4.087 0.403 - 4TET C87 156 3.669 3.851 -0.008 - 4TET C88 157 3.752 3.784 0.086 - 4TET H58 158 3.541 3.526 0.158 - 4TET H59 159 3.408 3.633 -0.007 - 4TET H60 160 3.347 4.171 -0.258 - 4TET H61 161 3.089 3.884 -0.450 - 4TET H62 162 3.202 3.888 -0.578 - 4TET H63 163 3.064 4.008 -0.577 - 4TET H64 164 3.295 3.785 -0.425 - 4TET H65 165 3.435 3.683 -0.242 - 4TET H66 166 3.527 4.265 -0.197 - 4TET H67 167 3.590 4.437 -0.035 - 4TET H68 168 3.611 4.374 0.209 - 4TET H69 169 3.457 3.986 0.116 - 4TET H70 170 3.596 4.223 0.375 - 4TET H71 171 3.692 4.005 0.232 - 4TET H72 172 3.369 4.168 0.416 - 4TET H73 173 3.464 4.043 0.501 - 4TET H74 174 3.381 4.012 0.349 - 4TET H75 175 3.703 3.939 -0.063 - 4TET H76 176 3.856 3.815 0.095 - 5CAP C89 177 4.272 2.685 -0.453 - 5CAP O9 178 4.243 2.767 -0.338 - 5CAP H77 179 4.375 2.704 -0.484 - 5CAP H78 180 4.202 2.707 -0.533 - 5CAP H79 181 4.258 2.579 -0.429 - 6CAP C90 182 3.858 4.221 0.701 - 6CAP C91 183 3.884 4.100 0.619 - 6CAP C92 184 3.888 3.977 0.707 - 6CAP C93 185 4.019 4.122 0.540 - 6CAP O10 186 3.765 4.096 0.535 - 6CAP C94 187 3.758 4.017 0.425 - 6CAP O11 188 3.827 3.921 0.403 - 6CAP H80 189 3.926 4.225 0.786 - 6CAP H81 190 3.756 4.208 0.739 - 6CAP H82 191 3.859 4.308 0.634 - 6CAP H83 192 3.937 3.893 0.655 - 6CAP H84 193 3.786 3.945 0.729 - 6CAP H85 194 3.944 3.993 0.800 - 6CAP H86 195 4.018 4.209 0.472 - 6CAP H87 196 4.101 4.133 0.613 - 6CAP H88 197 4.044 4.033 0.481 - 4.36749 4.36749 4.36749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 222000.0 - 197 - 1TET C1 1 4.516 2.976 0.588 - 1TET O1 2 4.461 3.063 0.658 - 1TET C2 3 4.427 2.889 0.502 - 1TET C3 4 4.286 2.895 0.511 - 1TET C4 5 4.202 2.825 0.425 - 1TET C5 6 4.260 2.754 0.318 - 1TET C6 7 4.173 2.683 0.224 - 1TET C7 8 4.073 2.742 0.143 - 1TET C8 9 3.997 2.662 0.058 - 1TET C9 10 4.012 2.523 0.047 - 1TET O2 11 3.936 2.453 -0.046 - 1TET C10 12 3.950 2.310 -0.057 - 1TET C11 13 4.113 2.462 0.132 - 1TET C12 14 4.191 2.542 0.214 - 1TET C13 15 4.033 2.885 0.140 - 1TET C14 16 4.132 2.989 0.156 - 1TET C15 17 4.098 3.120 0.169 - 1TET C16 18 3.962 3.156 0.163 - 1TET C17 19 3.862 3.063 0.144 - 1TET C18 20 3.899 2.928 0.136 - 1TET C19 21 3.718 3.109 0.124 - 1TET N1 22 3.703 3.200 0.007 - 1TET C20 23 3.667 3.178 0.248 - 1TET C21 24 4.406 2.751 0.308 - 1TET C22 25 4.485 2.820 0.397 - 1TET H1 26 4.236 2.957 0.584 - 1TET H2 27 4.095 2.836 0.444 - 1TET H3 28 3.931 2.703 -0.019 - 1TET H4 29 3.913 2.255 0.030 - 1TET H5 30 4.050 2.275 -0.083 - 1TET H6 31 3.889 2.277 -0.142 - 1TET H7 32 4.124 2.355 0.145 - 1TET H8 33 4.259 2.494 0.283 - 1TET H9 34 4.235 2.955 0.155 - 1TET H10 35 4.183 3.187 0.181 - 1TET H11 36 3.933 3.256 0.193 - 1TET H12 37 3.827 2.848 0.145 - 1TET H13 38 3.651 3.023 0.111 - 1TET H14 39 3.741 3.295 0.014 - 1TET H15 40 3.560 3.199 0.248 - 1TET H16 41 3.718 3.271 0.275 - 1TET H17 42 3.677 3.113 0.335 - 1TET H18 43 4.450 2.698 0.225 - 1TET H19 44 4.593 2.821 0.385 - 2TET C23 45 3.631 3.177 -0.108 - 2TET O3 46 3.571 3.072 -0.117 - 2TET C24 47 3.628 3.259 -0.232 - 2TET C25 48 3.707 3.375 -0.238 - 2TET C26 49 3.711 3.457 -0.350 - 2TET C27 50 3.630 3.425 -0.463 - 2TET C28 51 3.621 3.510 -0.580 - 2TET C29 52 3.729 3.551 -0.653 - 2TET C30 53 3.711 3.638 -0.763 - 2TET C31 54 3.585 3.685 -0.807 - 2TET O4 55 3.582 3.772 -0.913 - 2TET C32 56 3.461 3.793 -0.975 - 2TET C33 57 3.473 3.638 -0.735 - 2TET C34 58 3.495 3.553 -0.625 - 2TET C35 59 3.870 3.515 -0.618 - 2TET C36 60 3.908 3.381 -0.606 - 2TET C37 61 4.040 3.340 -0.594 - 2TET C38 62 4.136 3.442 -0.580 - 2TET C39 63 4.104 3.574 -0.585 - 2TET C40 64 3.973 3.612 -0.614 - 2TET C41 65 4.212 3.684 -0.572 - 2TET N2 66 4.210 3.749 -0.442 - 2TET C42 67 4.196 3.791 -0.682 - 2TET C43 68 3.544 3.307 -0.458 - 2TET C44 69 3.548 3.228 -0.339 - 2TET H20 70 3.754 3.411 -0.146 - 2TET H21 71 3.773 3.543 -0.326 - 2TET H22 72 3.799 3.685 -0.808 - 2TET H23 73 3.480 3.828 -1.077 - 2TET H24 74 3.397 3.861 -0.918 - 2TET H25 75 3.405 3.701 -0.987 - 2TET H26 76 3.374 3.668 -0.767 - 2TET H27 77 3.405 3.509 -0.583 - 2TET H28 78 3.826 3.310 -0.612 - 2TET H29 79 4.065 3.234 -0.596 - 2TET H30 80 4.242 3.419 -0.570 - 2TET H31 81 3.946 3.717 -0.620 - 2TET H32 82 4.311 3.638 -0.584 - 2TET H33 83 4.156 3.697 -0.373 - 2TET H34 84 4.288 3.849 -0.676 - 2TET H35 85 4.111 3.859 -0.670 - 2TET H36 86 4.194 3.738 -0.778 - 2TET H37 87 3.492 3.273 -0.547 - 2TET H38 88 3.480 3.143 -0.343 - 3TET C45 89 4.314 3.830 -0.382 - 3TET O5 90 4.410 3.855 -0.452 - 3TET C46 91 4.305 3.881 -0.245 - 3TET C47 92 4.180 3.858 -0.175 - 3TET C48 93 4.176 3.908 -0.043 - 3TET C49 94 4.280 3.985 0.016 - 3TET C50 95 4.268 4.050 0.149 - 3TET C51 96 4.206 3.981 0.263 - 3TET C52 97 4.169 4.060 0.371 - 3TET C53 98 4.209 4.197 0.385 - 3TET O6 99 4.180 4.265 0.501 - 3TET C54 100 4.197 4.409 0.504 - 3TET C55 101 4.276 4.257 0.278 - 3TET C56 102 4.299 4.188 0.160 - 3TET C57 103 4.180 3.837 0.265 - 3TET C58 104 4.278 3.743 0.228 - 3TET C59 105 4.240 3.604 0.215 - 3TET C60 106 4.113 3.561 0.251 - 3TET C61 107 4.017 3.652 0.299 - 3TET C62 108 4.051 3.788 0.294 - 3TET C63 109 3.873 3.610 0.336 - 3TET N3 110 3.793 3.672 0.233 - 3TET C64 111 3.821 3.659 0.471 - 3TET C65 112 4.400 3.995 -0.057 - 3TET C66 113 4.409 3.949 -0.187 - 3TET H39 114 4.092 3.810 -0.216 - 3TET H40 115 4.082 3.894 0.011 - 3TET H41 116 4.132 4.002 0.456 - 3TET H42 117 4.302 4.438 0.503 - 3TET H43 118 4.149 4.446 0.595 - 3TET H44 119 4.155 4.465 0.419 - 3TET H45 120 4.303 4.362 0.276 - 3TET H46 121 4.336 4.233 0.069 - 3TET H47 122 4.373 3.779 0.191 - 3TET H48 123 4.315 3.533 0.182 - 3TET H49 124 4.091 3.456 0.235 - 3TET H50 125 3.970 3.856 0.321 - 3TET H51 126 3.859 3.502 0.330 - 3TET H52 127 3.792 3.775 0.235 - 3TET H53 128 3.857 3.591 0.547 - 3TET H54 129 3.712 3.669 0.480 - 3TET H55 130 3.861 3.759 0.493 - 3TET H56 131 4.485 4.051 -0.020 - 3TET H57 132 4.499 3.964 -0.246 - 4TET C67 133 3.751 3.617 0.114 - 4TET O7 134 3.746 3.490 0.099 - 4TET C68 135 3.699 3.706 0.010 - 4TET C69 136 3.595 3.655 -0.069 - 4TET C70 137 3.545 3.737 -0.172 - 4TET C71 138 3.600 3.867 -0.194 - 4TET C72 139 3.541 3.950 -0.312 - 4TET C73 140 3.521 4.095 -0.309 - 4TET C74 141 3.470 4.154 -0.428 - 4TET C75 142 3.455 4.083 -0.543 - 4TET O8 143 3.415 4.149 -0.656 - 4TET C76 144 3.499 4.133 -0.771 - 4TET C77 145 3.477 3.940 -0.544 - 4TET C78 146 3.520 3.879 -0.432 - 4TET C79 147 3.527 4.186 -0.192 - 4TET C80 148 3.569 4.321 -0.208 - 4TET C81 149 3.561 4.412 -0.102 - 4TET C82 150 3.532 4.366 0.027 - 4TET C83 151 3.503 4.231 0.057 - 4TET C84 152 3.500 4.146 -0.058 - 4TET C85 153 3.467 4.187 0.197 - 4TET N4 154 3.514 4.058 0.235 - 4TET C86 155 3.319 4.199 0.221 - 4TET C87 156 3.705 3.909 -0.117 - 4TET C88 157 3.748 3.833 -0.010 - 4TET H58 158 3.556 3.554 -0.062 - 4TET H59 159 3.462 3.709 -0.235 - 4TET H60 160 3.444 4.258 -0.441 - 4TET H61 161 3.445 4.182 -0.853 - 4TET H62 162 3.524 4.028 -0.790 - 4TET H63 163 3.589 4.192 -0.755 - 4TET H64 164 3.442 3.881 -0.628 - 4TET H65 165 3.543 3.772 -0.437 - 4TET H66 166 3.591 4.371 -0.302 - 4TET H67 167 3.579 4.518 -0.117 - 4TET H68 168 3.536 4.436 0.110 - 4TET H69 169 3.477 4.041 -0.042 - 4TET H70 170 3.508 4.263 0.263 - 4TET H71 171 3.507 3.978 0.172 - 4TET H72 172 3.309 4.184 0.329 - 4TET H73 173 3.263 4.122 0.168 - 4TET H74 174 3.284 4.298 0.193 - 4TET H75 175 3.743 4.009 -0.134 - 4TET H76 176 3.827 3.871 0.056 - 5CAP C89 177 4.739 3.001 0.683 - 5CAP O9 178 4.656 2.960 0.572 - 5CAP H77 179 4.777 3.102 0.666 - 5CAP H78 180 4.824 2.931 0.689 - 5CAP H79 181 4.687 3.003 0.779 - 6CAP C90 182 3.843 4.221 0.351 - 6CAP C91 183 3.763 4.163 0.473 - 6CAP C92 184 3.740 4.270 0.570 - 6CAP C93 185 3.839 4.054 0.544 - 6CAP O10 186 3.635 4.113 0.425 - 6CAP C94 187 3.619 4.030 0.323 - 6CAP O11 188 3.693 3.935 0.295 - 6CAP H80 189 3.928 4.279 0.389 - 6CAP H81 190 3.781 4.291 0.296 - 6CAP H82 191 3.870 4.139 0.283 - 6CAP H83 192 3.688 4.353 0.521 - 6CAP H84 193 3.835 4.307 0.609 - 6CAP H85 194 3.685 4.246 0.661 - 6CAP H86 195 3.774 4.002 0.613 - 6CAP H87 196 3.889 3.983 0.475 - 6CAP H88 197 3.919 4.100 0.603 - 4.34121 4.34121 4.34121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234000.0 - 197 - 1TET C1 1 4.498 2.937 -0.164 - 1TET O1 2 4.583 2.847 -0.169 - 1TET C2 3 4.445 2.974 -0.039 - 1TET C3 4 4.507 2.943 0.088 - 1TET C4 5 4.437 2.971 0.210 - 1TET C5 6 4.305 3.034 0.219 - 1TET C6 7 4.240 3.073 0.348 - 1TET C7 8 4.102 3.059 0.374 - 1TET C8 9 4.053 3.105 0.498 - 1TET C9 10 4.138 3.165 0.590 - 1TET O2 11 4.078 3.211 0.705 - 1TET C10 12 4.121 3.340 0.753 - 1TET C11 13 4.269 3.180 0.563 - 1TET C12 14 4.321 3.138 0.441 - 1TET C13 15 4.007 3.017 0.272 - 1TET C14 16 4.033 2.882 0.218 - 1TET C15 17 3.942 2.817 0.135 - 1TET C16 18 3.824 2.879 0.107 - 1TET C17 19 3.789 3.010 0.155 - 1TET C18 20 3.879 3.071 0.239 - 1TET C19 21 3.656 3.059 0.115 - 1TET N1 22 3.656 3.137 -0.005 - 1TET C20 23 3.583 3.133 0.220 - 1TET C21 24 4.252 3.062 0.095 - 1TET C22 25 4.317 3.037 -0.030 - 1TET H1 26 4.603 2.892 0.087 - 1TET H2 27 4.492 2.945 0.299 - 1TET H3 28 3.948 3.107 0.526 - 1TET H4 29 4.092 3.367 0.855 - 1TET H5 30 4.082 3.417 0.685 - 1TET H6 31 4.229 3.356 0.754 - 1TET H7 32 4.331 3.234 0.633 - 1TET H8 33 4.424 3.156 0.413 - 1TET H9 34 4.124 2.824 0.231 - 1TET H10 35 3.948 2.712 0.108 - 1TET H11 36 3.747 2.818 0.059 - 1TET H12 37 3.847 3.165 0.285 - 1TET H13 38 3.605 2.963 0.099 - 1TET H14 39 3.702 3.228 0.006 - 1TET H15 40 3.486 3.154 0.177 - 1TET H16 41 3.625 3.231 0.246 - 1TET H17 42 3.563 3.081 0.315 - 1TET H18 43 4.159 3.117 0.094 - 1TET H19 44 4.261 3.061 -0.119 - 2TET C23 45 3.567 3.120 -0.109 - 2TET O3 46 3.491 3.028 -0.116 - 2TET C24 47 3.547 3.229 -0.213 - 2TET C25 48 3.631 3.339 -0.216 - 2TET C26 49 3.617 3.438 -0.316 - 2TET C27 50 3.522 3.418 -0.421 - 2TET C28 51 3.496 3.516 -0.523 - 2TET C29 52 3.601 3.573 -0.604 - 2TET C30 53 3.564 3.663 -0.704 - 2TET C31 54 3.429 3.708 -0.718 - 2TET O4 55 3.387 3.809 -0.793 - 2TET C32 56 3.451 3.827 -0.923 - 2TET C33 57 3.335 3.655 -0.640 - 2TET C34 58 3.364 3.559 -0.543 - 2TET C35 59 3.741 3.531 -0.589 - 2TET C36 60 3.783 3.395 -0.595 - 2TET C37 61 3.926 3.368 -0.585 - 2TET C38 62 4.016 3.475 -0.584 - 2TET C39 63 3.973 3.607 -0.584 - 2TET C40 64 3.838 3.632 -0.582 - 2TET C41 65 4.081 3.710 -0.577 - 2TET N2 66 4.110 3.727 -0.438 - 2TET C42 67 4.035 3.846 -0.631 - 2TET C43 68 3.447 3.306 -0.422 - 2TET C44 69 3.462 3.214 -0.325 - 2TET H20 70 3.703 3.367 -0.139 - 2TET H21 71 3.676 3.530 -0.311 - 2TET H22 72 3.639 3.718 -0.758 - 2TET H23 73 3.552 3.868 -0.912 - 2TET H24 74 3.399 3.903 -0.981 - 2TET H25 75 3.455 3.738 -0.987 - 2TET H26 76 3.234 3.694 -0.648 - 2TET H27 77 3.281 3.521 -0.484 - 2TET H28 78 3.702 3.323 -0.599 - 2TET H29 79 3.958 3.265 -0.590 - 2TET H30 80 4.121 3.449 -0.583 - 2TET H31 81 3.806 3.736 -0.573 - 2TET H32 82 4.169 3.673 -0.631 - 2TET H33 83 4.029 3.730 -0.377 - 2TET H34 84 4.123 3.910 -0.638 - 2TET H35 85 3.955 3.895 -0.574 - 2TET H36 86 4.002 3.833 -0.734 - 2TET H37 87 3.379 3.288 -0.505 - 2TET H38 88 3.410 3.120 -0.343 - 3TET C45 89 4.238 3.752 -0.389 - 3TET O5 90 4.326 3.740 -0.474 - 3TET C46 91 4.262 3.765 -0.243 - 3TET C47 92 4.150 3.792 -0.156 - 3TET C48 93 4.165 3.812 -0.021 - 3TET C49 94 4.289 3.821 0.037 - 3TET C50 95 4.317 3.853 0.175 - 3TET C51 96 4.257 3.780 0.273 - 3TET C52 97 4.266 3.830 0.407 - 3TET C53 98 4.327 3.952 0.438 - 3TET O6 99 4.318 3.994 0.567 - 3TET C54 100 4.318 4.138 0.586 - 3TET C55 101 4.392 4.022 0.336 - 3TET C56 102 4.392 3.973 0.208 - 3TET C57 103 4.184 3.651 0.256 - 3TET C58 104 4.247 3.543 0.196 - 3TET C59 105 4.183 3.425 0.178 - 3TET C60 106 4.058 3.404 0.225 - 3TET C61 107 3.986 3.508 0.287 - 3TET C62 108 4.051 3.633 0.308 - 3TET C63 109 3.850 3.493 0.335 - 3TET N3 110 3.763 3.586 0.255 - 3TET C64 111 3.824 3.532 0.481 - 3TET C65 112 4.399 3.805 -0.051 - 3TET C66 113 4.385 3.770 -0.183 - 3TET H39 114 4.049 3.796 -0.195 - 3TET H40 115 4.071 3.824 0.033 - 3TET H41 116 4.211 3.771 0.481 - 3TET H42 117 4.293 4.165 0.689 - 3TET H43 118 4.252 4.193 0.518 - 3TET H44 119 4.416 4.182 0.563 - 3TET H45 120 4.451 4.109 0.359 - 3TET H46 121 4.441 4.034 0.134 - 3TET H47 122 4.353 3.545 0.172 - 3TET H48 123 4.241 3.343 0.135 - 3TET H49 124 4.000 3.312 0.217 - 3TET H50 125 3.999 3.712 0.361 - 3TET H51 126 3.825 3.389 0.318 - 3TET H52 127 3.765 3.687 0.270 - 3TET H53 128 3.737 3.480 0.523 - 3TET H54 129 3.813 3.640 0.496 - 3TET H55 130 3.904 3.492 0.544 - 3TET H56 131 4.499 3.816 -0.010 - 3TET H57 132 4.471 3.746 -0.242 - 4TET C67 133 3.696 3.549 0.138 - 4TET O7 134 3.687 3.431 0.111 - 4TET C68 135 3.666 3.656 0.040 - 4TET C69 136 3.557 3.644 -0.055 - 4TET C70 137 3.535 3.742 -0.152 - 4TET C71 138 3.614 3.855 -0.161 - 4TET C72 139 3.592 3.949 -0.268 - 4TET C73 140 3.590 4.091 -0.257 - 4TET C74 141 3.582 4.166 -0.374 - 4TET C75 142 3.573 4.111 -0.500 - 4TET O8 143 3.566 4.190 -0.612 - 4TET C76 144 3.542 4.128 -0.745 - 4TET C77 145 3.582 3.972 -0.507 - 4TET C78 146 3.596 3.895 -0.397 - 4TET C79 147 3.608 4.165 -0.127 - 4TET C80 148 3.698 4.267 -0.113 - 4TET C81 149 3.717 4.324 0.007 - 4TET C82 150 3.659 4.270 0.126 - 4TET C83 151 3.563 4.164 0.117 - 4TET C84 152 3.540 4.118 -0.015 - 4TET C85 153 3.500 4.100 0.241 - 4TET N4 154 3.570 3.980 0.271 - 4TET C86 155 3.353 4.067 0.232 - 4TET C87 156 3.710 3.875 -0.069 - 4TET C88 157 3.733 3.782 0.032 - 4TET H58 158 3.492 3.557 -0.057 - 4TET H59 159 3.459 3.727 -0.228 - 4TET H60 160 3.581 4.275 -0.363 - 4TET H61 161 3.523 4.201 -0.823 - 4TET H62 162 3.462 4.054 -0.739 - 4TET H63 163 3.635 4.078 -0.774 - 4TET H64 164 3.576 3.917 -0.600 - 4TET H65 165 3.617 3.788 -0.400 - 4TET H66 166 3.760 4.293 -0.199 - 4TET H67 167 3.785 4.407 0.022 - 4TET H68 168 3.682 4.305 0.226 - 4TET H69 169 3.471 4.038 -0.041 - 4TET H70 170 3.516 4.167 0.326 - 4TET H71 171 3.515 3.895 0.285 - 4TET H72 172 3.336 3.982 0.165 - 4TET H73 173 3.297 4.156 0.201 - 4TET H74 174 3.322 4.039 0.334 - 4TET H75 175 3.767 3.967 -0.074 - 4TET H76 176 3.815 3.817 0.094 - 5CAP C89 177 4.537 2.990 -0.398 - 5CAP O9 178 4.454 3.003 -0.279 - 5CAP H77 179 4.518 2.893 -0.446 - 5CAP H78 180 4.643 3.002 -0.373 - 5CAP H79 181 4.501 3.061 -0.471 - 6CAP C90 182 3.958 4.022 0.508 - 6CAP C91 183 3.901 4.082 0.370 - 6CAP C92 184 3.969 4.022 0.241 - 6CAP C93 185 3.931 4.235 0.384 - 6CAP O10 186 3.761 4.083 0.360 - 6CAP C94 187 3.691 3.971 0.334 - 6CAP O11 188 3.739 3.858 0.357 - 6CAP H80 189 3.913 4.078 0.590 - 6CAP H81 190 4.066 4.033 0.515 - 6CAP H82 191 3.928 3.917 0.519 - 6CAP H83 192 4.074 4.054 0.238 - 6CAP H84 193 3.920 4.059 0.151 - 6CAP H85 194 3.972 3.912 0.242 - 6CAP H86 195 3.915 4.292 0.293 - 6CAP H87 196 3.888 4.287 0.469 - 6CAP H88 197 4.040 4.250 0.396 - 4.36366 4.36366 4.36366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236000.0 - 197 - 1TET C1 1 4.308 2.751 -0.202 - 1TET O1 2 4.246 2.770 -0.310 - 1TET C2 3 4.276 2.841 -0.084 - 1TET C3 4 4.185 2.947 -0.095 - 1TET C4 5 4.147 3.018 0.019 - 1TET C5 6 4.204 2.990 0.146 - 1TET C6 7 4.169 3.071 0.263 - 1TET C7 8 4.040 3.086 0.321 - 1TET C8 9 4.014 3.165 0.434 - 1TET C9 10 4.122 3.238 0.490 - 1TET O2 11 4.079 3.323 0.588 - 1TET C10 12 4.163 3.338 0.709 - 1TET C11 13 4.251 3.220 0.444 - 1TET C12 14 4.276 3.139 0.331 - 1TET C13 15 3.926 3.021 0.255 - 1TET C14 16 3.922 2.886 0.230 - 1TET C15 17 3.805 2.827 0.186 - 1TET C16 18 3.690 2.903 0.158 - 1TET C17 19 3.696 3.039 0.163 - 1TET C18 20 3.811 3.099 0.215 - 1TET C19 21 3.570 3.119 0.130 - 1TET N1 22 3.598 3.218 0.030 - 1TET C20 23 3.523 3.189 0.256 - 1TET C21 24 4.300 2.890 0.152 - 1TET C22 25 4.337 2.820 0.040 - 1TET H1 26 4.136 2.960 -0.190 - 1TET H2 27 4.085 3.107 0.026 - 1TET H3 28 3.912 3.185 0.465 - 1TET H4 29 4.116 3.414 0.770 - 1TET H5 30 4.265 3.365 0.684 - 1TET H6 31 4.164 3.240 0.760 - 1TET H7 32 4.327 3.279 0.496 - 1TET H8 33 4.375 3.131 0.287 - 1TET H9 34 4.005 2.820 0.253 - 1TET H10 35 3.788 2.720 0.175 - 1TET H11 36 3.596 2.856 0.130 - 1TET H12 37 3.821 3.205 0.231 - 1TET H13 38 3.494 3.047 0.096 - 1TET H14 39 3.655 3.301 0.051 - 1TET H15 40 3.600 3.260 0.290 - 1TET H16 41 3.503 3.124 0.342 - 1TET H17 42 3.432 3.248 0.245 - 1TET H18 43 4.351 2.872 0.246 - 1TET H19 44 4.405 2.736 0.049 - 2TET C23 45 3.525 3.238 -0.084 - 2TET O3 46 3.427 3.163 -0.101 - 2TET C24 47 3.567 3.330 -0.186 - 2TET C25 48 3.696 3.392 -0.183 - 2TET C26 49 3.735 3.492 -0.278 - 2TET C27 50 3.648 3.532 -0.380 - 2TET C28 51 3.675 3.639 -0.473 - 2TET C29 52 3.793 3.636 -0.557 - 2TET C30 53 3.805 3.736 -0.656 - 2TET C31 54 3.703 3.825 -0.685 - 2TET O4 55 3.722 3.910 -0.786 - 2TET C32 56 3.650 4.034 -0.787 - 2TET C33 57 3.591 3.825 -0.600 - 2TET C34 58 3.575 3.736 -0.500 - 2TET C35 59 3.900 3.537 -0.550 - 2TET C36 60 3.869 3.402 -0.549 - 2TET C37 61 3.977 3.302 -0.556 - 2TET C38 62 4.109 3.345 -0.564 - 2TET C39 63 4.135 3.481 -0.568 - 2TET C40 64 4.035 3.575 -0.564 - 2TET C41 65 4.281 3.531 -0.571 - 2TET N2 66 4.292 3.610 -0.450 - 2TET C42 67 4.320 3.616 -0.693 - 2TET C43 68 3.518 3.472 -0.386 - 2TET C44 69 3.476 3.376 -0.286 - 2TET H20 70 3.768 3.372 -0.104 - 2TET H21 71 3.826 3.550 -0.261 - 2TET H22 72 3.892 3.734 -0.721 - 2TET H23 73 3.683 4.092 -0.873 - 2TET H24 74 3.669 4.087 -0.694 - 2TET H25 75 3.543 4.013 -0.797 - 2TET H26 76 3.515 3.902 -0.610 - 2TET H27 77 3.486 3.754 -0.442 - 2TET H28 78 3.769 3.359 -0.551 - 2TET H29 79 3.953 3.199 -0.578 - 2TET H30 80 4.189 3.273 -0.572 - 2TET H31 81 4.057 3.681 -0.564 - 2TET H32 82 4.358 3.453 -0.577 - 2TET H33 83 4.209 3.644 -0.401 - 2TET H34 84 4.429 3.621 -0.703 - 2TET H35 85 4.283 3.718 -0.686 - 2TET H36 86 4.285 3.580 -0.791 - 2TET H37 87 3.450 3.502 -0.465 - 2TET H38 88 3.377 3.331 -0.285 - 3TET C45 89 4.406 3.656 -0.399 - 3TET O5 90 4.512 3.648 -0.465 - 3TET C46 91 4.402 3.733 -0.274 - 3TET C47 92 4.278 3.748 -0.206 - 3TET C48 93 4.276 3.823 -0.092 - 3TET C49 94 4.392 3.879 -0.036 - 3TET C50 95 4.385 3.955 0.094 - 3TET C51 96 4.328 3.905 0.209 - 3TET C52 97 4.307 3.990 0.319 - 3TET C53 98 4.350 4.124 0.319 - 3TET O6 99 4.325 4.200 0.430 - 3TET C54 100 4.395 4.321 0.455 - 3TET C55 101 4.416 4.168 0.205 - 3TET C56 102 4.432 4.082 0.097 - 3TET C57 103 4.293 3.767 0.211 - 3TET C58 104 4.374 3.659 0.167 - 3TET C59 105 4.328 3.525 0.187 - 3TET C60 106 4.202 3.496 0.227 - 3TET C61 107 4.117 3.603 0.268 - 3TET C62 108 4.169 3.735 0.263 - 3TET C63 109 3.979 3.570 0.308 - 3TET N3 110 3.880 3.631 0.223 - 3TET C64 111 3.960 3.618 0.446 - 3TET C65 112 4.516 3.871 -0.103 - 3TET C66 113 4.519 3.799 -0.218 - 3TET H39 114 4.187 3.695 -0.231 - 3TET H40 115 4.183 3.817 -0.037 - 3TET H41 116 4.271 3.949 0.413 - 3TET H42 117 4.504 4.307 0.449 - 3TET H43 118 4.371 4.356 0.555 - 3TET H44 119 4.363 4.396 0.381 - 3TET H45 120 4.461 4.265 0.190 - 3TET H46 121 4.475 4.124 0.007 - 3TET H47 122 4.480 3.671 0.149 - 3TET H48 123 4.389 3.437 0.172 - 3TET H49 124 4.171 3.392 0.226 - 3TET H50 125 4.111 3.820 0.296 - 3TET H51 126 3.966 3.462 0.306 - 3TET H52 127 3.873 3.733 0.216 - 3TET H53 128 4.042 3.593 0.513 - 3TET H54 129 3.867 3.581 0.492 - 3TET H55 130 3.960 3.727 0.441 - 3TET H56 131 4.607 3.908 -0.059 - 3TET H57 132 4.607 3.776 -0.276 - 4TET C67 133 3.774 3.563 0.164 - 4TET O7 134 3.766 3.443 0.173 - 4TET C68 135 3.680 3.632 0.079 - 4TET C69 136 3.559 3.576 0.055 - 4TET C70 137 3.467 3.636 -0.033 - 4TET C71 138 3.489 3.759 -0.095 - 4TET C72 139 3.390 3.818 -0.188 - 4TET C73 140 3.354 3.958 -0.199 - 4TET C74 141 3.259 3.999 -0.294 - 4TET C75 142 3.189 3.911 -0.379 - 4TET O8 143 3.110 3.965 -0.477 - 4TET C76 144 3.019 3.873 -0.544 - 4TET C77 145 3.215 3.770 -0.362 - 4TET C78 146 3.312 3.727 -0.272 - 4TET C79 147 3.417 4.063 -0.119 - 4TET C80 148 3.483 4.174 -0.172 - 4TET C81 149 3.551 4.264 -0.094 - 4TET C82 150 3.552 4.246 0.043 - 4TET C83 151 3.475 4.139 0.105 - 4TET C84 152 3.416 4.049 0.024 - 4TET C85 153 3.484 4.117 0.249 - 4TET N4 154 3.568 4.000 0.267 - 4TET C86 155 3.347 4.087 0.314 - 4TET C87 156 3.615 3.819 -0.061 - 4TET C88 157 3.712 3.751 0.016 - 4TET H58 158 3.531 3.480 0.099 - 4TET H59 159 3.373 3.586 -0.056 - 4TET H60 160 3.226 4.102 -0.296 - 4TET H61 161 3.085 3.811 -0.606 - 4TET H62 162 2.950 3.929 -0.607 - 4TET H63 163 2.956 3.809 -0.481 - 4TET H64 164 3.169 3.697 -0.428 - 4TET H65 165 3.330 3.622 -0.256 - 4TET H66 166 3.492 4.179 -0.281 - 4TET H67 167 3.616 4.337 -0.141 - 4TET H68 168 3.603 4.319 0.104 - 4TET H69 169 3.360 3.971 0.077 - 4TET H70 170 3.524 4.205 0.300 - 4TET H71 171 3.548 3.917 0.213 - 4TET H72 172 3.279 4.159 0.269 - 4TET H73 173 3.345 4.108 0.421 - 4TET H74 174 3.311 3.986 0.297 - 4TET H75 175 3.639 3.917 -0.100 - 4TET H76 176 3.809 3.793 0.036 - 5CAP C89 177 4.423 2.573 -0.293 - 5CAP O9 178 4.403 2.663 -0.184 - 5CAP H77 179 4.489 2.622 -0.365 - 5CAP H78 180 4.331 2.539 -0.341 - 5CAP H79 181 4.465 2.481 -0.252 - 6CAP C90 182 3.969 4.135 0.211 - 6CAP C91 183 3.898 4.147 0.348 - 6CAP C92 184 3.918 4.295 0.388 - 6CAP C93 185 3.960 4.065 0.456 - 6CAP O10 186 3.759 4.130 0.334 - 6CAP C94 187 3.707 4.011 0.290 - 6CAP O11 188 3.764 3.900 0.293 - 6CAP H80 189 3.997 4.031 0.188 - 6CAP H81 190 4.069 4.176 0.230 - 6CAP H82 191 3.925 4.181 0.123 - 6CAP H83 192 3.869 4.313 0.484 - 6CAP H84 193 3.873 4.363 0.317 - 6CAP H85 194 4.025 4.310 0.405 - 6CAP H86 195 3.976 3.964 0.416 - 6CAP H87 196 4.056 4.107 0.488 - 6CAP H88 197 3.895 4.066 0.544 - 4.34625 4.34625 4.34625 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240000.0 - 197 - 1TET C1 1 4.088 2.491 -0.054 - 1TET O1 2 3.990 2.503 -0.125 - 1TET C2 3 4.130 2.610 0.021 - 1TET C3 4 4.049 2.721 0.019 - 1TET C4 5 4.074 2.832 0.103 - 1TET C5 6 4.192 2.836 0.179 - 1TET C6 7 4.231 2.960 0.249 - 1TET C7 8 4.145 3.046 0.328 - 1TET C8 9 4.202 3.159 0.399 - 1TET C9 10 4.332 3.198 0.374 - 1TET O2 11 4.376 3.308 0.444 - 1TET C10 12 4.511 3.352 0.429 - 1TET C11 13 4.416 3.114 0.296 - 1TET C12 14 4.365 2.995 0.241 - 1TET C13 15 4.003 3.020 0.343 - 1TET C14 16 3.964 2.904 0.415 - 1TET C15 17 3.825 2.883 0.432 - 1TET C16 18 3.726 2.969 0.382 - 1TET C17 19 3.764 3.085 0.314 - 1TET C18 20 3.901 3.113 0.299 - 1TET C19 21 3.647 3.169 0.272 - 1TET N1 22 3.661 3.237 0.144 - 1TET C20 23 3.631 3.275 0.384 - 1TET C21 24 4.281 2.725 0.180 - 1TET C22 25 4.242 2.608 0.107 - 1TET H1 26 3.952 2.719 -0.032 - 1TET H2 27 4.009 2.918 0.096 - 1TET H3 28 4.133 3.204 0.470 - 1TET H4 29 4.555 3.315 0.337 - 1TET H5 30 4.574 3.315 0.511 - 1TET H6 31 4.515 3.462 0.420 - 1TET H7 32 4.523 3.131 0.288 - 1TET H8 33 4.430 2.934 0.179 - 1TET H9 34 4.033 2.824 0.441 - 1TET H10 35 3.798 2.787 0.476 - 1TET H11 36 3.623 2.940 0.398 - 1TET H12 37 3.927 3.194 0.233 - 1TET H13 38 3.557 3.107 0.275 - 1TET H14 39 3.683 3.336 0.143 - 1TET H15 40 3.550 3.345 0.362 - 1TET H16 41 3.728 3.326 0.379 - 1TET H17 42 3.621 3.226 0.480 - 1TET H18 43 4.374 2.725 0.235 - 1TET H19 44 4.308 2.521 0.112 - 2TET C23 45 3.613 3.175 0.029 - 2TET O3 46 3.572 3.066 0.041 - 2TET C24 47 3.586 3.257 -0.098 - 2TET C25 48 3.664 3.369 -0.129 - 2TET C26 49 3.662 3.423 -0.258 - 2TET C27 50 3.573 3.376 -0.353 - 2TET C28 51 3.562 3.446 -0.481 - 2TET C29 52 3.661 3.498 -0.563 - 2TET C30 53 3.620 3.579 -0.673 - 2TET C31 54 3.480 3.608 -0.701 - 2TET O4 55 3.453 3.665 -0.828 - 2TET C32 56 3.318 3.713 -0.849 - 2TET C33 57 3.386 3.570 -0.605 - 2TET C34 58 3.428 3.491 -0.496 - 2TET C35 59 3.799 3.462 -0.551 - 2TET C36 60 3.838 3.331 -0.529 - 2TET C37 61 3.973 3.293 -0.518 - 2TET C38 62 4.071 3.387 -0.532 - 2TET C39 63 4.029 3.520 -0.566 - 2TET C40 64 3.899 3.556 -0.571 - 2TET C41 65 4.146 3.621 -0.582 - 2TET N2 66 4.156 3.691 -0.453 - 2TET C42 67 4.128 3.722 -0.692 - 2TET C43 68 3.501 3.260 -0.329 - 2TET C44 69 3.506 3.205 -0.199 - 2TET H20 70 3.725 3.405 -0.047 - 2TET H21 71 3.714 3.517 -0.274 - 2TET H22 72 3.690 3.609 -0.750 - 2TET H23 73 3.294 3.738 -0.952 - 2TET H24 74 3.293 3.808 -0.802 - 2TET H25 75 3.242 3.643 -0.812 - 2TET H26 76 3.280 3.593 -0.613 - 2TET H27 77 3.354 3.462 -0.422 - 2TET H28 78 3.761 3.254 -0.516 - 2TET H29 79 3.998 3.187 -0.508 - 2TET H30 80 4.175 3.353 -0.539 - 2TET H31 81 3.861 3.654 -0.594 - 2TET H32 82 4.240 3.567 -0.602 - 2TET H33 83 4.072 3.691 -0.394 - 2TET H34 84 4.102 3.656 -0.775 - 2TET H35 85 4.218 3.782 -0.707 - 2TET H36 86 4.044 3.788 -0.670 - 2TET H37 87 3.442 3.214 -0.407 - 2TET H38 88 3.443 3.119 -0.179 - 3TET C45 89 4.280 3.745 -0.413 - 3TET O5 90 4.371 3.746 -0.496 - 3TET C46 91 4.299 3.800 -0.280 - 3TET C47 92 4.193 3.818 -0.190 - 3TET C48 93 4.207 3.876 -0.070 - 3TET C49 94 4.332 3.923 -0.020 - 3TET C50 95 4.353 3.979 0.114 - 3TET C51 96 4.306 3.912 0.231 - 3TET C52 97 4.343 3.970 0.353 - 3TET C53 98 4.413 4.092 0.363 - 3TET O6 99 4.455 4.157 0.480 - 3TET C54 100 4.462 4.075 0.599 - 3TET C55 101 4.456 4.154 0.246 - 3TET C56 102 4.422 4.100 0.123 - 3TET C57 103 4.233 3.774 0.221 - 3TET C58 104 4.305 3.661 0.182 - 3TET C59 105 4.244 3.536 0.186 - 3TET C60 106 4.113 3.519 0.234 - 3TET C61 107 4.038 3.634 0.275 - 3TET C62 108 4.106 3.763 0.275 - 3TET C63 109 3.896 3.626 0.321 - 3TET N3 110 3.814 3.710 0.231 - 3TET C64 111 3.881 3.674 0.463 - 3TET C65 112 4.439 3.911 -0.113 - 3TET C66 113 4.418 3.851 -0.238 - 3TET H39 114 4.097 3.781 -0.223 - 3TET H40 115 4.119 3.884 -0.007 - 3TET H41 116 4.312 3.926 0.448 - 3TET H42 117 4.512 3.986 0.560 - 3TET H43 118 4.366 4.045 0.644 - 3TET H44 119 4.521 4.124 0.676 - 3TET H45 120 4.513 4.246 0.240 - 3TET H46 121 4.453 4.154 0.034 - 3TET H47 122 4.408 3.666 0.151 - 3TET H48 123 4.290 3.442 0.153 - 3TET H49 124 4.061 3.423 0.233 - 3TET H50 125 4.063 3.857 0.305 - 3TET H51 126 3.873 3.519 0.312 - 3TET H52 127 3.822 3.812 0.236 - 3TET H53 128 3.774 3.673 0.487 - 3TET H54 129 3.922 3.774 0.470 - 3TET H55 130 3.941 3.612 0.531 - 3TET H56 131 4.539 3.944 -0.090 - 3TET H57 132 4.512 3.844 -0.294 - 4TET C67 133 3.720 3.656 0.150 - 4TET O7 134 3.681 3.542 0.173 - 4TET C68 135 3.666 3.744 0.043 - 4TET C69 136 3.541 3.711 -0.021 - 4TET C70 137 3.490 3.782 -0.130 - 4TET C71 138 3.556 3.896 -0.175 - 4TET C72 139 3.494 3.980 -0.283 - 4TET C73 140 3.499 4.122 -0.288 - 4TET C74 141 3.430 4.188 -0.400 - 4TET C75 142 3.377 4.120 -0.506 - 4TET O8 143 3.308 4.180 -0.607 - 4TET C76 144 3.288 4.123 -0.734 - 4TET C77 145 3.394 3.983 -0.516 - 4TET C78 146 3.443 3.918 -0.403 - 4TET C79 147 3.554 4.208 -0.180 - 4TET C80 148 3.636 4.314 -0.211 - 4TET C81 149 3.696 4.385 -0.109 - 4TET C82 150 3.671 4.352 0.022 - 4TET C83 151 3.583 4.247 0.054 - 4TET C84 152 3.525 4.175 -0.046 - 4TET C85 153 3.564 4.211 0.200 - 4TET N4 154 3.652 4.095 0.214 - 4TET C86 155 3.419 4.165 0.226 - 4TET C87 156 3.682 3.927 -0.122 - 4TET C88 157 3.735 3.856 -0.011 - 4TET H58 158 3.482 3.624 0.005 - 4TET H59 159 3.392 3.762 -0.170 - 4TET H60 160 3.420 4.296 -0.395 - 4TET H61 161 3.261 4.202 -0.805 - 4TET H62 162 3.208 4.049 -0.729 - 4TET H63 163 3.380 4.080 -0.775 - 4TET H64 164 3.358 3.920 -0.597 - 4TET H65 165 3.456 3.810 -0.409 - 4TET H66 166 3.661 4.342 -0.313 - 4TET H67 167 3.751 4.475 -0.132 - 4TET H68 168 3.723 4.402 0.103 - 4TET H69 169 3.466 4.087 -0.023 - 4TET H70 170 3.588 4.294 0.268 - 4TET H71 171 3.637 4.011 0.157 - 4TET H72 172 3.349 4.241 0.193 - 4TET H73 173 3.417 4.146 0.334 - 4TET H74 174 3.394 4.074 0.170 - 4TET H75 175 3.736 4.015 -0.154 - 4TET H76 176 3.825 3.893 0.036 - 5CAP C89 177 4.106 2.263 -0.116 - 5CAP O9 178 4.158 2.372 -0.037 - 5CAP H77 179 4.106 2.302 -0.218 - 5CAP H78 180 4.003 2.235 -0.090 - 5CAP H79 181 4.169 2.174 -0.116 - 6CAP C90 182 4.041 4.214 0.184 - 6CAP C91 183 3.967 4.252 0.304 - 6CAP C92 184 3.984 4.402 0.324 - 6CAP C93 185 4.014 4.180 0.436 - 6CAP O10 186 3.828 4.226 0.292 - 6CAP C94 187 3.781 4.109 0.250 - 6CAP O11 188 3.840 4.001 0.246 - 6CAP H80 189 4.049 4.105 0.176 - 6CAP H81 190 4.141 4.257 0.190 - 6CAP H82 191 3.980 4.244 0.099 - 6CAP H83 192 3.943 4.457 0.239 - 6CAP H84 193 4.090 4.426 0.340 - 6CAP H85 194 3.926 4.443 0.406 - 6CAP H86 195 4.001 4.071 0.428 - 6CAP H87 196 4.121 4.189 0.455 - 6CAP H88 197 3.956 4.223 0.519 - 4.34749 4.34749 4.34749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242000.0 - 197 - 1TET C1 1 3.785 3.027 0.636 - 1TET O1 2 3.720 2.922 0.633 - 1TET C2 3 3.913 3.032 0.555 - 1TET C3 4 3.978 3.154 0.550 - 1TET C4 5 4.090 3.165 0.470 - 1TET C5 6 4.135 3.056 0.391 - 1TET C6 7 4.248 3.086 0.295 - 1TET C7 8 4.246 3.041 0.161 - 1TET C8 9 4.360 3.062 0.079 - 1TET C9 10 4.474 3.129 0.124 - 1TET O2 11 4.568 3.159 0.034 - 1TET C10 12 4.692 3.221 0.072 - 1TET C11 13 4.476 3.162 0.264 - 1TET C12 14 4.364 3.140 0.347 - 1TET C13 15 4.132 2.974 0.105 - 1TET C14 16 4.140 2.839 0.073 - 1TET C15 17 4.023 2.767 0.043 - 1TET C16 18 3.899 2.832 0.031 - 1TET C17 19 3.892 2.969 0.061 - 1TET C18 20 4.009 3.042 0.100 - 1TET C19 21 3.761 3.043 0.056 - 1TET N1 22 3.764 3.120 -0.070 - 1TET C20 23 3.720 3.136 0.172 - 1TET C21 24 4.071 2.931 0.403 - 1TET C22 25 3.951 2.926 0.481 - 1TET H1 26 3.943 3.238 0.610 - 1TET H2 27 4.136 3.262 0.460 - 1TET H3 28 4.356 3.018 -0.019 - 1TET H4 29 4.661 3.310 0.125 - 1TET H5 30 4.758 3.232 -0.014 - 1TET H6 31 4.736 3.142 0.134 - 1TET H7 32 4.565 3.205 0.310 - 1TET H8 33 4.372 3.170 0.450 - 1TET H9 34 4.237 2.794 0.090 - 1TET H10 35 4.038 2.661 0.022 - 1TET H11 36 3.810 2.773 0.009 - 1TET H12 37 4.000 3.143 0.137 - 1TET H13 38 3.682 2.966 0.048 - 1TET H14 39 3.779 3.220 -0.060 - 1TET H15 40 3.730 3.076 0.262 - 1TET H16 41 3.620 3.178 0.168 - 1TET H17 42 3.794 3.215 0.183 - 1TET H18 43 4.103 2.842 0.350 - 1TET H19 44 3.896 2.833 0.485 - 2TET C23 45 3.687 3.084 -0.175 - 2TET O3 46 3.652 2.969 -0.192 - 2TET C24 47 3.649 3.188 -0.272 - 2TET C25 48 3.716 3.316 -0.275 - 2TET C26 49 3.680 3.420 -0.365 - 2TET C27 50 3.577 3.395 -0.458 - 2TET C28 51 3.532 3.506 -0.545 - 2TET C29 52 3.618 3.570 -0.630 - 2TET C30 53 3.567 3.677 -0.708 - 2TET C31 54 3.435 3.723 -0.696 - 2TET O4 55 3.384 3.831 -0.763 - 2TET C32 56 3.427 3.850 -0.900 - 2TET C33 57 3.348 3.657 -0.614 - 2TET C34 58 3.394 3.547 -0.542 - 2TET C35 59 3.754 3.528 -0.651 - 2TET C36 60 3.795 3.395 -0.661 - 2TET C37 61 3.928 3.354 -0.667 - 2TET C38 62 4.033 3.450 -0.674 - 2TET C39 63 4.002 3.591 -0.673 - 2TET C40 64 3.863 3.622 -0.663 - 2TET C41 65 4.115 3.696 -0.681 - 2TET N2 66 4.136 3.742 -0.547 - 2TET C42 67 4.091 3.804 -0.786 - 2TET C43 68 3.508 3.274 -0.453 - 2TET C44 69 3.544 3.172 -0.363 - 2TET H20 70 3.798 3.330 -0.205 - 2TET H21 71 3.731 3.516 -0.371 - 2TET H22 72 3.628 3.716 -0.788 - 2TET H23 73 3.342 3.894 -0.952 - 2TET H24 74 3.462 3.762 -0.953 - 2TET H25 75 3.506 3.925 -0.901 - 2TET H26 76 3.244 3.691 -0.612 - 2TET H27 77 3.326 3.496 -0.473 - 2TET H28 78 3.720 3.318 -0.658 - 2TET H29 79 3.954 3.250 -0.659 - 2TET H30 80 4.137 3.423 -0.678 - 2TET H31 81 3.833 3.725 -0.646 - 2TET H32 82 4.200 3.632 -0.709 - 2TET H33 83 4.052 3.743 -0.487 - 2TET H34 84 4.159 3.889 -0.774 - 2TET H35 85 3.993 3.847 -0.765 - 2TET H36 86 4.099 3.771 -0.890 - 2TET H37 87 3.424 3.263 -0.520 - 2TET H38 88 3.483 3.084 -0.378 - 3TET C45 89 4.252 3.778 -0.492 - 3TET O5 90 4.346 3.797 -0.573 - 3TET C46 91 4.284 3.800 -0.346 - 3TET C47 92 4.183 3.780 -0.251 - 3TET C48 93 4.201 3.810 -0.121 - 3TET C49 94 4.327 3.859 -0.078 - 3TET C50 95 4.338 3.908 0.060 - 3TET C51 96 4.306 3.829 0.171 - 3TET C52 97 4.320 3.886 0.299 - 3TET C53 98 4.374 4.011 0.323 - 3TET O6 99 4.389 4.062 0.448 - 3TET C54 100 4.414 4.198 0.469 - 3TET C55 101 4.413 4.087 0.203 - 3TET C56 102 4.395 4.039 0.080 - 3TET C57 103 4.256 3.692 0.156 - 3TET C58 104 4.337 3.589 0.112 - 3TET C59 105 4.300 3.455 0.108 - 3TET C60 106 4.169 3.424 0.150 - 3TET C61 107 4.082 3.525 0.197 - 3TET C62 108 4.121 3.662 0.191 - 3TET C63 109 3.944 3.486 0.252 - 3TET N3 110 3.844 3.569 0.188 - 3TET C64 111 3.938 3.521 0.393 - 3TET C65 112 4.427 3.881 -0.177 - 3TET C66 113 4.412 3.848 -0.311 - 3TET H39 114 4.084 3.748 -0.284 - 3TET H40 115 4.116 3.801 -0.055 - 3TET H41 116 4.276 3.833 0.384 - 3TET H42 117 4.361 4.237 0.556 - 3TET H43 118 4.365 4.254 0.388 - 3TET H44 119 4.520 4.225 0.475 - 3TET H45 120 4.457 4.186 0.198 - 3TET H46 121 4.429 4.097 -0.004 - 3TET H47 122 4.436 3.626 0.085 - 3TET H48 123 4.374 3.384 0.073 - 3TET H49 124 4.128 3.323 0.151 - 3TET H50 125 4.051 3.738 0.225 - 3TET H51 126 3.922 3.381 0.236 - 3TET H52 127 3.823 3.658 0.233 - 3TET H53 128 4.033 3.499 0.442 - 3TET H54 129 3.863 3.457 0.441 - 3TET H55 130 3.916 3.627 0.407 - 3TET H56 131 4.526 3.911 -0.145 - 3TET H57 132 4.488 3.882 -0.381 - 4TET C67 133 3.778 3.537 0.072 - 4TET O7 134 3.789 3.423 0.028 - 4TET C68 135 3.711 3.641 -0.001 - 4TET C69 136 3.769 3.771 -0.005 - 4TET C70 137 3.714 3.872 -0.086 - 4TET C71 138 3.595 3.853 -0.169 - 4TET C72 139 3.553 3.957 -0.261 - 4TET C73 140 3.557 4.100 -0.238 - 4TET C74 141 3.517 4.189 -0.340 - 4TET C75 142 3.490 4.144 -0.468 - 4TET O8 143 3.473 4.241 -0.561 - 4TET C76 144 3.435 4.197 -0.692 - 4TET C77 145 3.475 4.009 -0.481 - 4TET C78 146 3.511 3.916 -0.383 - 4TET C79 147 3.579 4.159 -0.099 - 4TET C80 148 3.659 4.273 -0.089 - 4TET C81 149 3.700 4.312 0.037 - 4TET C82 150 3.657 4.253 0.154 - 4TET C83 151 3.575 4.141 0.144 - 4TET C84 152 3.535 4.094 0.019 - 4TET C85 153 3.534 4.065 0.267 - 4TET N4 154 3.621 3.951 0.264 - 4TET C86 155 3.388 4.011 0.280 - 4TET C87 156 3.536 3.720 -0.161 - 4TET C88 157 3.599 3.619 -0.081 - 4TET H58 158 3.858 3.795 0.052 - 4TET H59 159 3.773 3.963 -0.087 - 4TET H60 160 3.514 4.297 -0.329 - 4TET H61 161 3.407 4.285 -0.752 - 4TET H62 162 3.351 4.128 -0.688 - 4TET H63 163 3.523 4.145 -0.732 - 4TET H64 164 3.418 3.965 -0.562 - 4TET H65 165 3.508 3.810 -0.404 - 4TET H66 166 3.703 4.325 -0.173 - 4TET H67 167 3.777 4.388 0.037 - 4TET H68 168 3.688 4.290 0.252 - 4TET H69 169 3.481 4.000 0.012 - 4TET H70 170 3.553 4.129 0.354 - 4TET H71 171 3.619 3.886 0.187 - 4TET H72 172 3.338 3.986 0.186 - 4TET H73 173 3.326 4.083 0.331 - 4TET H74 174 3.387 3.918 0.339 - 4TET H75 175 3.444 3.704 -0.216 - 4TET H76 176 3.556 3.519 -0.088 - 5CAP C89 177 3.629 3.141 0.783 - 5CAP O9 178 3.755 3.138 0.716 - 5CAP H77 179 3.615 3.238 0.830 - 5CAP H78 180 3.627 3.057 0.854 - 5CAP H79 181 3.543 3.124 0.716 - 6CAP C90 182 4.008 4.014 0.441 - 6CAP C91 183 3.874 4.034 0.512 - 6CAP C92 184 3.884 4.165 0.580 - 6CAP C93 185 3.841 3.925 0.615 - 6CAP O10 186 3.767 4.041 0.413 - 6CAP C94 187 3.733 3.935 0.335 - 6CAP O11 188 3.795 3.832 0.315 - 6CAP H80 189 4.094 4.028 0.506 - 6CAP H81 190 4.009 4.084 0.358 - 6CAP H82 191 4.008 3.913 0.401 - 6CAP H83 192 3.801 4.174 0.651 - 6CAP H84 193 3.884 4.250 0.513 - 6CAP H85 194 3.973 4.176 0.643 - 6CAP H86 195 3.838 3.829 0.562 - 6CAP H87 196 3.917 3.921 0.694 - 6CAP H88 197 3.741 3.938 0.659 - 4.35435 4.35435 4.35435 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244000.0 - 197 - 1TET C1 1 4.040 2.320 0.229 - 1TET O1 2 3.923 2.300 0.212 - 1TET C2 3 4.089 2.462 0.228 - 1TET C3 4 4.222 2.490 0.262 - 1TET C4 5 4.268 2.620 0.258 - 1TET C5 6 4.184 2.725 0.219 - 1TET C6 7 4.229 2.871 0.218 - 1TET C7 8 4.158 2.986 0.263 - 1TET C8 9 4.213 3.112 0.245 - 1TET C9 10 4.339 3.133 0.193 - 1TET O2 11 4.376 3.267 0.172 - 1TET C10 12 4.516 3.292 0.148 - 1TET C11 13 4.411 3.024 0.149 - 1TET C12 14 4.357 2.894 0.169 - 1TET C13 15 4.025 2.983 0.321 - 1TET C14 16 3.991 2.890 0.420 - 1TET C15 17 3.867 2.890 0.477 - 1TET C16 18 3.769 2.974 0.433 - 1TET C17 19 3.791 3.074 0.338 - 1TET C18 20 3.924 3.080 0.281 - 1TET C19 21 3.684 3.175 0.299 - 1TET N1 22 3.678 3.226 0.160 - 1TET C20 23 3.695 3.300 0.396 - 1TET C21 24 4.058 2.697 0.181 - 1TET C22 25 4.010 2.570 0.185 - 1TET H1 26 4.298 2.416 0.287 - 1TET H2 27 4.365 2.649 0.298 - 1TET H3 28 4.159 3.197 0.283 - 1TET H4 29 4.541 3.268 0.045 - 1TET H5 30 4.575 3.236 0.222 - 1TET H6 31 4.548 3.395 0.168 - 1TET H7 32 4.510 3.037 0.106 - 1TET H8 33 4.413 2.809 0.132 - 1TET H9 34 4.069 2.828 0.463 - 1TET H10 35 3.834 2.819 0.554 - 1TET H11 36 3.671 2.956 0.476 - 1TET H12 37 3.955 3.160 0.214 - 1TET H13 38 3.589 3.123 0.318 - 1TET H14 39 3.732 3.310 0.138 - 1TET H15 40 3.698 3.268 0.500 - 1TET H16 41 3.606 3.363 0.383 - 1TET H17 42 3.784 3.359 0.377 - 1TET H18 43 3.997 2.777 0.142 - 1TET H19 44 3.911 2.556 0.145 - 2TET C23 45 3.599 3.179 0.055 - 2TET O3 46 3.547 3.072 0.073 - 2TET C24 47 3.580 3.248 -0.070 - 2TET C25 48 3.657 3.354 -0.113 - 2TET C26 49 3.638 3.418 -0.237 - 2TET C27 50 3.532 3.376 -0.322 - 2TET C28 51 3.503 3.454 -0.450 - 2TET C29 52 3.601 3.499 -0.543 - 2TET C30 53 3.555 3.560 -0.663 - 2TET C31 54 3.422 3.586 -0.688 - 2TET O4 55 3.391 3.653 -0.806 - 2TET C32 56 3.289 3.751 -0.800 - 2TET C33 57 3.324 3.538 -0.598 - 2TET C34 58 3.372 3.473 -0.480 - 2TET C35 59 3.743 3.467 -0.532 - 2TET C36 60 3.785 3.332 -0.510 - 2TET C37 61 3.924 3.307 -0.510 - 2TET C38 62 4.015 3.408 -0.516 - 2TET C39 63 3.983 3.539 -0.540 - 2TET C40 64 3.845 3.564 -0.540 - 2TET C41 65 4.083 3.639 -0.564 - 2TET N2 66 4.120 3.699 -0.440 - 2TET C42 67 4.042 3.747 -0.666 - 2TET C43 68 3.462 3.264 -0.287 - 2TET C44 69 3.479 3.199 -0.162 - 2TET H20 70 3.744 3.395 -0.062 - 2TET H21 71 3.706 3.501 -0.259 - 2TET H22 72 3.631 3.594 -0.732 - 2TET H23 73 3.190 3.707 -0.810 - 2TET H24 74 3.315 3.833 -0.866 - 2TET H25 75 3.301 3.797 -0.701 - 2TET H26 76 3.217 3.544 -0.613 - 2TET H27 77 3.291 3.446 -0.413 - 2TET H28 78 3.706 3.257 -0.515 - 2TET H29 79 3.966 3.207 -0.503 - 2TET H30 80 4.120 3.381 -0.508 - 2TET H31 81 3.809 3.667 -0.541 - 2TET H32 82 4.179 3.595 -0.595 - 2TET H33 83 4.046 3.711 -0.371 - 2TET H34 84 4.124 3.817 -0.685 - 2TET H35 85 3.954 3.803 -0.634 - 2TET H36 86 4.025 3.694 -0.761 - 2TET H37 87 3.383 3.226 -0.351 - 2TET H38 88 3.421 3.113 -0.132 - 3TET C45 89 4.249 3.753 -0.405 - 3TET O5 90 4.331 3.739 -0.483 - 3TET C46 91 4.265 3.821 -0.271 - 3TET C47 92 4.384 3.893 -0.242 - 3TET C48 93 4.407 3.945 -0.114 - 3TET C49 94 4.307 3.945 -0.015 - 3TET C50 95 4.333 4.000 0.123 - 3TET C51 96 4.295 3.942 0.247 - 3TET C52 97 4.328 4.003 0.368 - 3TET C53 98 4.410 4.123 0.374 - 3TET O6 99 4.423 4.181 0.497 - 3TET C54 100 4.513 4.298 0.509 - 3TET C55 101 4.454 4.181 0.249 - 3TET C56 102 4.407 4.126 0.130 - 3TET C57 103 4.232 3.809 0.249 - 3TET C58 104 4.290 3.697 0.191 - 3TET C59 105 4.226 3.571 0.197 - 3TET C60 106 4.095 3.563 0.252 - 3TET C61 107 4.031 3.675 0.309 - 3TET C62 108 4.103 3.802 0.314 - 3TET C63 109 3.883 3.666 0.344 - 3TET N3 110 3.807 3.727 0.240 - 3TET C64 111 3.847 3.734 0.475 - 3TET C65 112 4.187 3.881 -0.049 - 3TET C66 113 4.164 3.818 -0.175 - 3TET H39 114 4.462 3.896 -0.316 - 3TET H40 115 4.507 3.987 -0.096 - 3TET H41 116 4.307 3.947 0.459 - 3TET H42 117 4.603 4.284 0.449 - 3TET H43 118 4.538 4.298 0.616 - 3TET H44 119 4.470 4.396 0.487 - 3TET H45 120 4.513 4.272 0.247 - 3TET H46 121 4.424 4.179 0.037 - 3TET H47 122 4.384 3.702 0.136 - 3TET H48 123 4.272 3.485 0.147 - 3TET H49 124 4.043 3.469 0.269 - 3TET H50 125 4.052 3.894 0.340 - 3TET H51 126 3.851 3.562 0.355 - 3TET H52 127 3.807 3.828 0.238 - 3TET H53 128 3.740 3.721 0.488 - 3TET H54 129 3.879 3.838 0.481 - 3TET H55 130 3.893 3.674 0.555 - 3TET H56 131 4.105 3.885 0.023 - 3TET H57 132 4.066 3.772 -0.186 - 4TET C67 133 3.760 3.668 0.128 - 4TET O7 134 3.730 3.546 0.143 - 4TET C68 135 3.713 3.749 0.013 - 4TET C69 136 3.603 3.712 -0.061 - 4TET C70 137 3.567 3.779 -0.177 - 4TET C71 138 3.637 3.899 -0.214 - 4TET C72 139 3.607 3.967 -0.339 - 4TET C73 140 3.594 4.107 -0.349 - 4TET C74 141 3.545 4.163 -0.473 - 4TET C75 142 3.529 4.082 -0.588 - 4TET O8 143 3.485 4.123 -0.709 - 4TET C76 144 3.554 4.234 -0.762 - 4TET C77 145 3.556 3.946 -0.575 - 4TET C78 146 3.589 3.891 -0.450 - 4TET C79 147 3.606 4.204 -0.241 - 4TET C80 148 3.676 4.324 -0.262 - 4TET C81 149 3.695 4.421 -0.159 - 4TET C82 150 3.643 4.393 -0.034 - 4TET C83 151 3.575 4.274 -0.002 - 4TET C84 152 3.554 4.183 -0.106 - 4TET C85 153 3.522 4.251 0.141 - 4TET N4 154 3.580 4.134 0.203 - 4TET C86 155 3.369 4.232 0.131 - 4TET C87 156 3.751 3.929 -0.139 - 4TET C88 157 3.784 3.857 -0.029 - 4TET H58 158 3.546 3.624 -0.032 - 4TET H59 159 3.475 3.744 -0.223 - 4TET H60 160 3.521 4.267 -0.483 - 4TET H61 161 3.663 4.224 -0.764 - 4TET H62 162 3.519 4.317 -0.701 - 4TET H63 163 3.529 4.253 -0.868 - 4TET H64 164 3.547 3.887 -0.665 - 4TET H65 165 3.608 3.784 -0.446 - 4TET H66 166 3.718 4.348 -0.360 - 4TET H67 167 3.754 4.508 -0.184 - 4TET H68 168 3.666 4.458 0.051 - 4TET H69 169 3.499 4.092 -0.082 - 4TET H70 170 3.549 4.342 0.195 - 4TET H71 171 3.542 4.041 0.184 - 4TET H72 172 3.341 4.143 0.073 - 4TET H73 173 3.317 4.313 0.079 - 4TET H74 174 3.324 4.221 0.230 - 4TET H75 175 3.816 4.006 -0.177 - 4TET H76 176 3.881 3.875 0.016 - 5CAP C89 177 4.082 2.091 0.278 - 5CAP O9 178 4.133 2.225 0.246 - 5CAP H77 179 4.157 2.031 0.328 - 5CAP H78 180 4.041 2.036 0.192 - 5CAP H79 181 3.998 2.101 0.347 - 6CAP C90 182 3.960 4.209 0.402 - 6CAP C91 183 3.923 4.248 0.255 - 6CAP C92 184 3.999 4.169 0.150 - 6CAP C93 185 3.966 4.395 0.240 - 6CAP O10 186 3.782 4.247 0.243 - 6CAP C94 187 3.709 4.133 0.243 - 6CAP O11 188 3.752 4.021 0.274 - 6CAP H80 189 3.947 4.102 0.420 - 6CAP H81 190 3.887 4.261 0.462 - 6CAP H82 191 4.061 4.242 0.429 - 6CAP H83 192 3.954 4.169 0.050 - 6CAP H84 193 4.000 4.061 0.169 - 6CAP H85 194 4.103 4.197 0.131 - 6CAP H86 195 4.075 4.401 0.247 - 6CAP H87 196 3.933 4.435 0.143 - 6CAP H88 197 3.926 4.463 0.315 - 4.33742 4.33742 4.33742 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 248000.0 - 197 - 1TET C1 1 4.430 2.943 0.604 - 1TET O1 2 4.373 3.020 0.681 - 1TET C2 3 4.354 2.870 0.504 - 1TET C3 4 4.411 2.803 0.396 - 1TET C4 5 4.333 2.725 0.310 - 1TET C5 6 4.195 2.726 0.316 - 1TET C6 7 4.115 2.663 0.221 - 1TET C7 8 4.024 2.731 0.137 - 1TET C8 9 3.937 2.653 0.058 - 1TET C9 10 3.948 2.516 0.052 - 1TET O2 11 3.865 2.438 -0.024 - 1TET C10 12 3.795 2.488 -0.142 - 1TET C11 13 4.041 2.452 0.128 - 1TET C12 14 4.124 2.515 0.217 - 1TET C13 15 4.007 2.875 0.131 - 1TET C14 16 4.120 2.971 0.128 - 1TET C15 17 4.102 3.113 0.135 - 1TET C16 18 3.974 3.161 0.148 - 1TET C17 19 3.857 3.074 0.146 - 1TET C18 20 3.879 2.932 0.139 - 1TET C19 21 3.717 3.139 0.164 - 1TET N1 22 3.688 3.215 0.044 - 1TET C20 23 3.710 3.224 0.291 - 1TET C21 24 4.141 2.785 0.428 - 1TET C22 25 4.215 2.858 0.515 - 1TET H1 26 4.516 2.807 0.368 - 1TET H2 27 4.379 2.681 0.223 - 1TET H3 28 3.856 2.693 -0.003 - 1TET H4 29 3.713 2.554 -0.115 - 1TET H5 30 3.755 2.408 -0.207 - 1TET H6 31 3.863 2.544 -0.207 - 1TET H7 32 4.052 2.345 0.118 - 1TET H8 33 4.189 2.458 0.283 - 1TET H9 34 4.225 2.947 0.113 - 1TET H10 35 4.190 3.175 0.126 - 1TET H11 36 3.959 3.268 0.151 - 1TET H12 37 3.794 2.864 0.146 - 1TET H13 38 3.644 3.058 0.173 - 1TET H14 39 3.732 3.306 0.032 - 1TET H15 40 3.614 3.276 0.278 - 1TET H16 41 3.792 3.295 0.293 - 1TET H17 42 3.710 3.163 0.382 - 1TET H18 43 4.033 2.777 0.447 - 1TET H19 44 4.173 2.905 0.604 - 2TET C23 45 3.643 3.159 -0.072 - 2TET O3 46 3.598 3.049 -0.075 - 2TET C24 47 3.662 3.235 -0.198 - 2TET C25 48 3.731 3.362 -0.202 - 2TET C26 49 3.728 3.439 -0.319 - 2TET C27 50 3.672 3.387 -0.436 - 2TET C28 51 3.654 3.466 -0.555 - 2TET C29 52 3.758 3.534 -0.624 - 2TET C30 53 3.731 3.611 -0.735 - 2TET C31 54 3.595 3.626 -0.778 - 2TET O4 55 3.587 3.716 -0.877 - 2TET C32 56 3.459 3.762 -0.918 - 2TET C33 57 3.495 3.559 -0.710 - 2TET C34 58 3.522 3.479 -0.601 - 2TET C35 59 3.904 3.517 -0.586 - 2TET C36 60 3.966 3.391 -0.567 - 2TET C37 61 4.107 3.387 -0.545 - 2TET C38 62 4.185 3.507 -0.549 - 2TET C39 63 4.125 3.631 -0.571 - 2TET C40 64 3.985 3.635 -0.583 - 2TET C41 65 4.215 3.755 -0.580 - 2TET N2 66 4.212 3.812 -0.444 - 2TET C42 67 4.171 3.863 -0.672 - 2TET C43 68 3.609 3.257 -0.430 - 2TET C44 69 3.603 3.187 -0.312 - 2TET H20 70 3.770 3.406 -0.112 - 2TET H21 71 3.763 3.541 -0.327 - 2TET H22 72 3.807 3.658 -0.795 - 2TET H23 73 3.387 3.781 -0.838 - 2TET H24 74 3.411 3.689 -0.984 - 2TET H25 75 3.465 3.859 -0.968 - 2TET H26 76 3.390 3.558 -0.741 - 2TET H27 77 3.443 3.431 -0.545 - 2TET H28 78 3.915 3.297 -0.581 - 2TET H29 79 4.160 3.293 -0.528 - 2TET H30 80 4.294 3.506 -0.555 - 2TET H31 81 3.932 3.727 -0.602 - 2TET H32 82 4.315 3.723 -0.611 - 2TET H33 83 4.124 3.800 -0.396 - 2TET H34 84 4.128 3.814 -0.760 - 2TET H35 85 4.253 3.927 -0.707 - 2TET H36 86 4.089 3.921 -0.630 - 2TET H37 87 3.558 3.219 -0.518 - 2TET H38 88 3.552 3.092 -0.316 - 3TET C45 89 4.319 3.871 -0.382 - 3TET O5 90 4.424 3.882 -0.449 - 3TET C46 91 4.309 3.930 -0.244 - 3TET C47 92 4.413 4.007 -0.198 - 3TET C48 93 4.417 4.064 -0.072 - 3TET C49 94 4.315 4.032 0.021 - 3TET C50 95 4.305 4.086 0.157 - 3TET C51 96 4.251 4.006 0.261 - 3TET C52 97 4.219 4.067 0.383 - 3TET C53 98 4.239 4.204 0.403 - 3TET O6 99 4.191 4.253 0.526 - 3TET C54 100 4.232 4.391 0.555 - 3TET C55 101 4.308 4.279 0.304 - 3TET C56 102 4.337 4.219 0.182 - 3TET C57 103 4.230 3.855 0.246 - 3TET C58 104 4.322 3.763 0.202 - 3TET C59 105 4.292 3.633 0.197 - 3TET C60 106 4.172 3.585 0.238 - 3TET C61 107 4.071 3.669 0.289 - 3TET C62 108 4.099 3.809 0.283 - 3TET C63 109 3.940 3.617 0.319 - 3TET N3 110 3.842 3.674 0.225 - 3TET C64 111 3.891 3.655 0.463 - 3TET C65 112 4.205 3.959 -0.028 - 3TET C66 113 4.201 3.907 -0.160 - 3TET H39 114 4.498 4.020 -0.265 - 3TET H40 115 4.496 4.133 -0.043 - 3TET H41 116 4.174 4.009 0.462 - 3TET H42 117 4.339 4.396 0.536 - 3TET H43 118 4.206 4.414 0.659 - 3TET H44 119 4.175 4.455 0.487 - 3TET H45 120 4.327 4.385 0.314 - 3TET H46 121 4.379 4.275 0.100 - 3TET H47 122 4.415 3.796 0.158 - 3TET H48 123 4.369 3.562 0.165 - 3TET H49 124 4.174 3.476 0.238 - 3TET H50 125 4.019 3.875 0.316 - 3TET H51 126 3.935 3.507 0.324 - 3TET H52 127 3.835 3.776 0.220 - 3TET H53 128 3.801 3.598 0.486 - 3TET H54 129 3.865 3.760 0.479 - 3TET H55 130 3.974 3.629 0.530 - 3TET H56 131 4.116 3.947 0.032 - 3TET H57 132 4.117 3.851 -0.200 - 4TET C67 133 3.779 3.610 0.121 - 4TET O7 134 3.767 3.491 0.115 - 4TET C68 135 3.726 3.690 0.011 - 4TET C69 136 3.602 3.645 -0.056 - 4TET C70 137 3.551 3.712 -0.160 - 4TET C71 138 3.604 3.836 -0.210 - 4TET C72 139 3.538 3.902 -0.324 - 4TET C73 140 3.501 4.039 -0.329 - 4TET C74 141 3.436 4.088 -0.447 - 4TET C75 142 3.403 4.006 -0.553 - 4TET O8 143 3.349 4.037 -0.676 - 4TET C76 144 3.353 4.170 -0.730 - 4TET C77 145 3.438 3.873 -0.543 - 4TET C78 146 3.505 3.821 -0.433 - 4TET C79 147 3.524 4.129 -0.217 - 4TET C80 148 3.587 4.250 -0.239 - 4TET C81 149 3.618 4.332 -0.123 - 4TET C82 150 3.583 4.285 0.010 - 4TET C83 151 3.513 4.174 0.028 - 4TET C84 152 3.486 4.096 -0.085 - 4TET C85 153 3.456 4.141 0.165 - 4TET N4 154 3.538 4.033 0.225 - 4TET C86 155 3.312 4.091 0.161 - 4TET C87 156 3.716 3.889 -0.137 - 4TET C88 157 3.775 3.817 -0.033 - 4TET H58 158 3.551 3.555 -0.023 - 4TET H59 159 3.461 3.679 -0.210 - 4TET H60 160 3.404 4.191 -0.457 - 4TET H61 161 3.250 4.199 -0.752 - 4TET H62 162 3.412 4.162 -0.823 - 4TET H63 163 3.396 4.254 -0.673 - 4TET H64 164 3.422 3.808 -0.629 - 4TET H65 165 3.525 3.714 -0.431 - 4TET H66 166 3.622 4.288 -0.334 - 4TET H67 167 3.660 4.431 -0.135 - 4TET H68 168 3.601 4.352 0.095 - 4TET H69 169 3.425 4.007 -0.076 - 4TET H70 170 3.463 4.226 0.234 - 4TET H71 171 3.536 3.944 0.174 - 4TET H72 172 3.316 3.993 0.112 - 4TET H73 173 3.252 4.158 0.099 - 4TET H74 174 3.267 4.090 0.261 - 4TET H75 175 3.762 3.979 -0.175 - 4TET H76 176 3.859 3.859 0.021 - 5CAP C89 177 4.636 2.984 0.713 - 5CAP O9 178 4.561 2.920 0.609 - 5CAP H77 179 4.636 3.093 0.708 - 5CAP H78 180 4.741 2.954 0.697 - 5CAP H79 181 4.598 2.940 0.807 - 6CAP C90 182 3.840 4.122 0.541 - 6CAP C91 183 3.790 4.199 0.418 - 6CAP C92 184 3.900 4.191 0.305 - 6CAP C93 185 3.783 4.345 0.470 - 6CAP O10 186 3.661 4.160 0.373 - 6CAP C94 187 3.645 4.049 0.309 - 6CAP O11 188 3.711 3.945 0.320 - 6CAP H80 189 3.939 4.158 0.571 - 6CAP H81 190 3.847 4.016 0.518 - 6CAP H82 191 3.780 4.141 0.630 - 6CAP H83 192 3.857 4.223 0.210 - 6CAP H84 193 3.929 4.086 0.300 - 6CAP H85 194 3.984 4.259 0.325 - 6CAP H86 195 3.885 4.372 0.495 - 6CAP H87 196 3.740 4.411 0.394 - 6CAP H88 197 3.718 4.355 0.557 - 4.34782 4.34782 4.34782 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250000.0 - 197 - 1TET C1 1 4.241 2.791 0.754 - 1TET O1 2 4.352 2.790 0.806 - 1TET C2 3 4.220 2.779 0.605 - 1TET C3 4 4.093 2.779 0.541 - 1TET C4 5 4.084 2.752 0.409 - 1TET C5 6 4.196 2.738 0.323 - 1TET C6 7 4.173 2.715 0.186 - 1TET C7 8 4.092 2.797 0.100 - 1TET C8 9 4.075 2.757 -0.033 - 1TET C9 10 4.135 2.641 -0.087 - 1TET O2 11 4.097 2.616 -0.219 - 1TET C10 12 4.166 2.506 -0.283 - 1TET C11 13 4.206 2.562 -0.006 - 1TET C12 14 4.229 2.598 0.128 - 1TET C13 15 4.029 2.922 0.146 - 1TET C14 16 4.099 3.021 0.217 - 1TET C15 17 4.036 3.132 0.270 - 1TET C16 18 3.901 3.150 0.240 - 1TET C17 19 3.829 3.062 0.158 - 1TET C18 20 3.896 2.946 0.113 - 1TET C19 21 3.681 3.084 0.128 - 1TET N1 22 3.674 3.201 0.042 - 1TET C20 23 3.596 3.114 0.255 - 1TET C21 24 4.321 2.746 0.380 - 1TET C22 25 4.334 2.768 0.517 - 1TET H1 26 4.006 2.791 0.603 - 1TET H2 27 3.983 2.758 0.370 - 1TET H3 28 4.015 2.819 -0.098 - 1TET H4 29 4.275 2.517 -0.281 - 1TET H5 30 4.146 2.505 -0.390 - 1TET H6 31 4.134 2.413 -0.235 - 1TET H7 32 4.234 2.463 -0.040 - 1TET H8 33 4.281 2.534 0.199 - 1TET H9 34 4.204 3.016 0.240 - 1TET H10 35 4.091 3.204 0.330 - 1TET H11 36 3.843 3.232 0.282 - 1TET H12 37 3.836 2.879 0.052 - 1TET H13 38 3.645 2.996 0.074 - 1TET H14 39 3.723 3.284 0.075 - 1TET H15 40 3.618 3.051 0.342 - 1TET H16 41 3.490 3.100 0.227 - 1TET H17 42 3.615 3.217 0.286 - 1TET H18 43 4.413 2.750 0.323 - 1TET H19 44 4.434 2.770 0.559 - 2TET C23 45 3.620 3.185 -0.084 - 2TET O3 46 3.581 3.081 -0.124 - 2TET C24 47 3.648 3.295 -0.182 - 2TET C25 48 3.560 3.329 -0.285 - 2TET C26 49 3.579 3.441 -0.368 - 2TET C27 50 3.683 3.534 -0.347 - 2TET C28 51 3.686 3.652 -0.436 - 2TET C29 52 3.808 3.702 -0.494 - 2TET C30 53 3.802 3.822 -0.559 - 2TET C31 54 3.685 3.895 -0.572 - 2TET O4 55 3.699 4.012 -0.643 - 2TET C32 56 3.596 4.033 -0.742 - 2TET C33 57 3.567 3.850 -0.513 - 2TET C34 58 3.567 3.731 -0.448 - 2TET C35 59 3.942 3.631 -0.482 - 2TET C36 60 3.944 3.491 -0.494 - 2TET C37 61 4.060 3.422 -0.476 - 2TET C38 62 4.177 3.487 -0.442 - 2TET C39 63 4.179 3.626 -0.434 - 2TET C40 64 4.060 3.697 -0.455 - 2TET C41 65 4.306 3.710 -0.400 - 2TET N2 66 4.290 3.803 -0.290 - 2TET C42 67 4.349 3.784 -0.520 - 2TET C43 68 3.779 3.494 -0.248 - 2TET C44 69 3.763 3.379 -0.170 - 2TET H20 70 3.470 3.271 -0.302 - 2TET H21 71 3.513 3.471 -0.450 - 2TET H22 72 3.896 3.860 -0.601 - 2TET H23 73 3.622 4.122 -0.802 - 2TET H24 74 3.505 4.078 -0.704 - 2TET H25 75 3.575 3.943 -0.801 - 2TET H26 76 3.480 3.913 -0.526 - 2TET H27 77 3.468 3.710 -0.405 - 2TET H28 78 3.854 3.439 -0.523 - 2TET H29 79 4.068 3.317 -0.499 - 2TET H30 80 4.275 3.446 -0.423 - 2TET H31 81 4.060 3.805 -0.452 - 2TET H32 82 4.382 3.638 -0.372 - 2TET H33 83 4.202 3.854 -0.285 - 2TET H34 84 4.391 3.714 -0.592 - 2TET H35 85 4.427 3.856 -0.496 - 2TET H36 86 4.261 3.831 -0.565 - 2TET H37 87 3.863 3.559 -0.231 - 2TET H38 88 3.839 3.361 -0.095 - 3TET C45 89 4.384 3.819 -0.187 - 3TET O5 90 4.494 3.782 -0.209 - 3TET C46 91 4.334 3.888 -0.067 - 3TET C47 92 4.425 3.969 0.008 - 3TET C48 93 4.380 4.038 0.124 - 3TET C49 94 4.250 4.025 0.173 - 3TET C50 95 4.207 4.085 0.297 - 3TET C51 96 4.156 4.010 0.402 - 3TET C52 97 4.129 4.065 0.526 - 3TET C53 98 4.142 4.203 0.545 - 3TET O6 99 4.116 4.248 0.677 - 3TET C54 100 4.170 4.380 0.711 - 3TET C55 101 4.183 4.280 0.439 - 3TET C56 102 4.221 4.222 0.319 - 3TET C57 103 4.147 3.863 0.401 - 3TET C58 104 4.263 3.787 0.368 - 3TET C59 105 4.263 3.647 0.357 - 3TET C60 106 4.139 3.579 0.368 - 3TET C61 107 4.024 3.649 0.382 - 3TET C62 108 4.027 3.790 0.409 - 3TET C63 109 3.892 3.576 0.388 - 3TET N3 110 3.796 3.633 0.297 - 3TET C64 111 3.826 3.587 0.525 - 3TET C65 112 4.156 3.945 0.090 - 3TET C66 113 4.202 3.875 -0.023 - 3TET H39 114 4.527 3.982 -0.025 - 3TET H40 115 4.442 4.094 0.193 - 3TET H41 116 4.096 4.004 0.609 - 3TET H42 117 4.124 4.450 0.642 - 3TET H43 118 4.276 4.384 0.685 - 3TET H44 119 4.161 4.400 0.819 - 3TET H45 120 4.209 4.384 0.454 - 3TET H46 121 4.257 4.282 0.236 - 3TET H47 122 4.357 3.841 0.367 - 3TET H48 123 4.357 3.597 0.343 - 3TET H49 124 4.146 3.470 0.362 - 3TET H50 125 3.931 3.836 0.433 - 3TET H51 126 3.904 3.469 0.371 - 3TET H52 127 3.776 3.733 0.306 - 3TET H53 128 3.800 3.692 0.535 - 3TET H54 129 3.900 3.555 0.600 - 3TET H55 130 3.738 3.525 0.539 - 3TET H56 131 4.056 3.929 0.126 - 3TET H57 132 4.138 3.812 -0.083 - 4TET C67 133 3.712 3.564 0.208 - 4TET O7 134 3.722 3.442 0.187 - 4TET C68 135 3.599 3.634 0.138 - 4TET C69 136 3.578 3.771 0.166 - 4TET C70 137 3.477 3.851 0.096 - 4TET C71 138 3.396 3.783 0.002 - 4TET C72 139 3.295 3.852 -0.077 - 4TET C73 140 3.310 3.985 -0.127 - 4TET C74 141 3.204 4.052 -0.195 - 4TET C75 142 3.091 3.978 -0.221 - 4TET O8 143 2.988 4.024 -0.300 - 4TET C76 144 3.016 4.117 -0.404 - 4TET C77 145 3.073 3.845 -0.176 - 4TET C78 146 3.175 3.784 -0.103 - 4TET C79 147 3.438 4.059 -0.117 - 4TET C80 148 3.434 4.185 -0.070 - 4TET C81 149 3.546 4.263 -0.045 - 4TET C82 150 3.673 4.202 -0.066 - 4TET C83 151 3.685 4.070 -0.123 - 4TET C84 152 3.565 3.996 -0.144 - 4TET C85 153 3.824 4.014 -0.154 - 4TET N4 154 3.838 4.055 -0.293 - 4TET C86 155 3.838 3.866 -0.132 - 4TET C87 156 3.425 3.642 -0.021 - 4TET C88 157 3.518 3.569 0.044 - 4TET H58 158 3.630 3.834 0.237 - 4TET H59 159 3.469 3.957 0.116 - 4TET H60 160 3.224 4.148 -0.242 - 4TET H61 161 3.046 4.211 -0.357 - 4TET H62 162 2.927 4.118 -0.468 - 4TET H63 163 3.107 4.086 -0.457 - 4TET H64 164 2.990 3.781 -0.203 - 4TET H65 165 3.169 3.682 -0.066 - 4TET H66 166 3.344 4.238 -0.044 - 4TET H67 167 3.527 4.363 -0.008 - 4TET H68 168 3.758 4.268 -0.061 - 4TET H69 169 3.562 3.896 -0.186 - 4TET H70 170 3.892 4.060 -0.081 - 4TET H71 171 3.761 4.031 -0.355 - 4TET H72 172 3.820 3.845 -0.027 - 4TET H73 173 3.940 3.839 -0.160 - 4TET H74 174 3.763 3.812 -0.192 - 4TET H75 175 3.363 3.586 -0.091 - 4TET H76 176 3.536 3.465 0.023 - 5CAP C89 177 4.135 2.850 0.959 - 5CAP O9 178 4.126 2.811 0.825 - 5CAP H77 179 4.153 2.763 1.022 - 5CAP H78 180 4.040 2.900 0.982 - 5CAP H79 181 4.216 2.920 0.978 - 6CAP C90 182 3.967 4.226 -0.704 - 6CAP C91 183 4.028 4.198 -0.569 - 6CAP C92 184 4.071 4.326 -0.506 - 6CAP C93 185 4.138 4.103 -0.606 - 6CAP O10 186 3.925 4.139 -0.485 - 6CAP C94 187 3.949 4.108 -0.354 - 6CAP O11 188 4.054 4.107 -0.291 - 6CAP H80 189 4.048 4.260 -0.769 - 6CAP H81 190 3.894 4.307 -0.700 - 6CAP H82 191 3.917 4.143 -0.753 - 6CAP H83 192 3.983 4.382 -0.475 - 6CAP H84 193 4.131 4.388 -0.572 - 6CAP H85 194 4.130 4.302 -0.417 - 6CAP H86 195 4.217 4.161 -0.655 - 6CAP H87 196 4.185 4.061 -0.517 - 6CAP H88 197 4.100 4.021 -0.669 - 4.34368 4.34368 4.34368 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256000.0 - 197 - 1TET C1 1 3.746 2.768 0.649 - 1TET O1 2 3.629 2.729 0.673 - 1TET C2 3 3.799 2.745 0.511 - 1TET C3 4 3.928 2.800 0.482 - 1TET C4 5 3.983 2.768 0.355 - 1TET C5 6 3.920 2.690 0.260 - 1TET C6 7 3.987 2.636 0.142 - 1TET C7 8 4.065 2.721 0.057 - 1TET C8 9 4.138 2.665 -0.051 - 1TET C9 10 4.135 2.528 -0.079 - 1TET O2 11 4.201 2.464 -0.177 - 1TET C10 12 4.264 2.537 -0.283 - 1TET C11 13 4.058 2.446 0.005 - 1TET C12 14 3.989 2.498 0.120 - 1TET C13 15 4.066 2.868 0.068 - 1TET C14 16 4.190 2.942 0.075 - 1TET C15 17 4.183 3.084 0.096 - 1TET C16 18 4.069 3.154 0.122 - 1TET C17 19 3.951 3.083 0.122 - 1TET C18 20 3.950 2.943 0.103 - 1TET C19 21 3.822 3.147 0.155 - 1TET N1 22 3.792 3.256 0.060 - 1TET C20 23 3.826 3.212 0.288 - 1TET C21 24 3.790 2.649 0.294 - 1TET C22 25 3.732 2.669 0.417 - 1TET H1 26 3.985 2.860 0.551 - 1TET H2 27 4.085 2.802 0.335 - 1TET H3 28 4.211 2.717 -0.113 - 1TET H4 29 4.196 2.618 -0.314 - 1TET H5 30 4.283 2.473 -0.370 - 1TET H6 31 4.348 2.592 -0.241 - 1TET H7 32 4.059 2.338 -0.002 - 1TET H8 33 3.935 2.430 0.186 - 1TET H9 34 4.288 2.897 0.060 - 1TET H10 35 4.272 3.144 0.094 - 1TET H11 36 4.078 3.262 0.126 - 1TET H12 37 3.855 2.893 0.120 - 1TET H13 38 3.742 3.072 0.157 - 1TET H14 39 3.855 3.336 0.066 - 1TET H15 40 3.906 3.282 0.309 - 1TET H16 41 3.836 3.131 0.361 - 1TET H17 42 3.732 3.269 0.301 - 1TET H18 43 3.735 2.599 0.215 - 1TET H19 44 3.635 2.630 0.447 - 2TET C23 45 3.727 3.241 -0.065 - 2TET O3 46 3.665 3.136 -0.082 - 2TET C24 47 3.727 3.350 -0.168 - 2TET C25 48 3.633 3.352 -0.274 - 2TET C26 49 3.629 3.454 -0.371 - 2TET C27 50 3.719 3.564 -0.359 - 2TET C28 51 3.712 3.677 -0.458 - 2TET C29 52 3.810 3.707 -0.556 - 2TET C30 53 3.782 3.802 -0.654 - 2TET C31 54 3.659 3.866 -0.656 - 2TET O4 55 3.626 3.943 -0.759 - 2TET C32 56 3.619 3.872 -0.882 - 2TET C33 57 3.562 3.842 -0.556 - 2TET C34 58 3.594 3.745 -0.463 - 2TET C35 59 3.942 3.639 -0.578 - 2TET C36 60 3.953 3.500 -0.575 - 2TET C37 61 4.078 3.441 -0.593 - 2TET C38 62 4.193 3.513 -0.619 - 2TET C39 63 4.187 3.655 -0.611 - 2TET C40 64 4.060 3.713 -0.596 - 2TET C41 65 4.310 3.735 -0.617 - 2TET N2 66 4.315 3.809 -0.490 - 2TET C42 67 4.317 3.830 -0.735 - 2TET C43 68 3.820 3.557 -0.261 - 2TET C44 69 3.827 3.454 -0.165 - 2TET H20 70 3.556 3.277 -0.264 - 2TET H21 71 3.553 3.446 -0.448 - 2TET H22 72 3.857 3.818 -0.732 - 2TET H23 73 3.572 3.939 -0.955 - 2TET H24 74 3.571 3.776 -0.866 - 2TET H25 75 3.720 3.856 -0.918 - 2TET H26 76 3.470 3.898 -0.545 - 2TET H27 77 3.521 3.723 -0.386 - 2TET H28 78 3.865 3.437 -0.574 - 2TET H29 79 4.078 3.333 -0.601 - 2TET H30 80 4.288 3.464 -0.639 - 2TET H31 81 4.054 3.822 -0.596 - 2TET H32 82 4.402 3.677 -0.626 - 2TET H33 83 4.228 3.842 -0.449 - 2TET H34 84 4.402 3.898 -0.724 - 2TET H35 85 4.229 3.895 -0.739 - 2TET H36 86 4.332 3.771 -0.826 - 2TET H37 87 3.896 3.635 -0.256 - 2TET H38 88 3.900 3.452 -0.085 - 3TET C45 89 4.430 3.834 -0.413 - 3TET O5 90 4.540 3.796 -0.452 - 3TET C46 91 4.423 3.923 -0.295 - 3TET C47 92 4.536 3.975 -0.240 - 3TET C48 93 4.532 4.059 -0.119 - 3TET C49 94 4.411 4.094 -0.061 - 3TET C50 95 4.399 4.172 0.058 - 3TET C51 96 4.348 4.111 0.179 - 3TET C52 97 4.316 4.192 0.293 - 3TET C53 98 4.335 4.331 0.286 - 3TET O6 99 4.315 4.419 0.384 - 3TET C54 100 4.245 4.366 0.502 - 3TET C55 101 4.380 4.385 0.164 - 3TET C56 102 4.422 4.309 0.057 - 3TET C57 103 4.334 3.963 0.196 - 3TET C58 104 4.435 3.874 0.157 - 3TET C59 105 4.418 3.742 0.181 - 3TET C60 106 4.304 3.696 0.237 - 3TET C61 107 4.202 3.776 0.276 - 3TET C62 108 4.216 3.913 0.253 - 3TET C63 109 4.079 3.720 0.342 - 3TET N3 110 3.967 3.730 0.251 - 3TET C64 111 4.032 3.797 0.467 - 3TET C65 112 4.297 4.037 -0.122 - 3TET C66 113 4.299 3.947 -0.232 - 3TET H39 114 4.633 3.964 -0.287 - 3TET H40 115 4.616 4.103 -0.064 - 3TET H41 116 4.269 4.140 0.376 - 3TET H42 117 4.147 4.326 0.474 - 3TET H43 118 4.225 4.441 0.579 - 3TET H44 119 4.308 4.293 0.555 - 3TET H45 120 4.384 4.493 0.163 - 3TET H46 121 4.462 4.366 -0.026 - 3TET H47 122 4.520 3.910 0.100 - 3TET H48 123 4.493 3.671 0.152 - 3TET H49 124 4.291 3.590 0.252 - 3TET H50 125 4.132 3.978 0.272 - 3TET H51 126 4.099 3.615 0.368 - 3TET H52 127 3.941 3.826 0.227 - 3TET H53 128 4.111 3.793 0.541 - 3TET H54 129 3.946 3.752 0.518 - 3TET H55 130 3.997 3.898 0.445 - 3TET H56 131 4.203 4.056 -0.069 - 3TET H57 132 4.207 3.908 -0.274 - 4TET C67 133 3.888 3.629 0.211 - 4TET O7 134 3.925 3.511 0.233 - 4TET C68 135 3.763 3.657 0.138 - 4TET C69 136 3.658 3.567 0.142 - 4TET C70 137 3.544 3.588 0.065 - 4TET C71 138 3.531 3.694 -0.026 - 4TET C72 139 3.406 3.712 -0.110 - 4TET C73 140 3.336 3.833 -0.142 - 4TET C74 141 3.234 3.832 -0.240 - 4TET C75 142 3.183 3.714 -0.286 - 4TET O8 143 3.070 3.720 -0.361 - 4TET C76 144 2.966 3.621 -0.345 - 4TET C77 145 3.248 3.589 -0.256 - 4TET C78 146 3.359 3.591 -0.175 - 4TET C79 147 3.386 3.957 -0.090 - 4TET C80 148 3.390 4.072 -0.179 - 4TET C81 149 3.434 4.190 -0.126 - 4TET C82 150 3.495 4.202 0.001 - 4TET C83 151 3.481 4.099 0.089 - 4TET C84 152 3.427 3.977 0.042 - 4TET C85 153 3.517 4.111 0.233 - 4TET N4 154 3.646 4.041 0.253 - 4TET C86 155 3.418 4.043 0.323 - 4TET C87 156 3.645 3.770 -0.040 - 4TET C88 157 3.758 3.760 0.047 - 4TET H58 158 3.650 3.479 0.206 - 4TET H59 159 3.469 3.514 0.092 - 4TET H60 160 3.182 3.924 -0.269 - 4TET H61 161 2.871 3.661 -0.382 - 4TET H62 162 2.958 3.585 -0.242 - 4TET H63 163 2.991 3.535 -0.409 - 4TET H64 164 3.208 3.494 -0.288 - 4TET H65 165 3.407 3.498 -0.149 - 4TET H66 166 3.362 4.057 -0.283 - 4TET H67 167 3.444 4.268 -0.199 - 4TET H68 168 3.537 4.297 0.033 - 4TET H69 169 3.420 3.894 0.113 - 4TET H70 170 3.530 4.216 0.259 - 4TET H71 171 3.642 3.939 0.258 - 4TET H72 172 3.422 3.934 0.315 - 4TET H73 173 3.319 4.078 0.293 - 4TET H74 174 3.442 4.069 0.427 - 4TET H75 175 3.648 3.845 -0.119 - 4TET H76 176 3.845 3.823 0.030 - 5CAP C89 177 3.762 2.853 0.868 - 5CAP O9 178 3.819 2.837 0.734 - 5CAP H77 179 3.843 2.886 0.936 - 5CAP H78 180 3.714 2.766 0.912 - 5CAP H79 181 3.697 2.941 0.870 - 6CAP C90 182 4.013 4.195 0.044 - 6CAP C91 183 3.897 4.282 0.111 - 6CAP C92 184 3.861 4.397 0.020 - 6CAP C93 185 3.955 4.337 0.239 - 6CAP O10 186 3.773 4.213 0.146 - 6CAP C94 187 3.770 4.089 0.212 - 6CAP O11 188 3.859 4.004 0.220 - 6CAP H80 189 4.050 4.121 0.115 - 6CAP H81 190 4.094 4.256 0.002 - 6CAP H82 191 3.970 4.139 -0.039 - 6CAP H83 192 3.815 4.368 -0.076 - 6CAP H84 193 3.944 4.460 -0.013 - 6CAP H85 194 3.796 4.469 0.071 - 6CAP H86 195 3.967 4.252 0.307 - 6CAP H87 196 4.051 4.377 0.206 - 6CAP H88 197 3.889 4.411 0.285 - 4.33959 4.33959 4.33959 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 258000.0 - 197 - 1TET C1 1 3.863 3.060 0.685 - 1TET O1 2 3.769 2.985 0.685 - 1TET C2 3 3.957 3.055 0.569 - 1TET C3 4 4.045 3.164 0.543 - 1TET C4 5 4.127 3.161 0.430 - 1TET C5 6 4.119 3.060 0.336 - 1TET C6 7 4.212 3.062 0.219 - 1TET C7 8 4.172 3.011 0.092 - 1TET C8 9 4.270 3.017 -0.012 - 1TET C9 10 4.400 3.061 0.015 - 1TET O2 11 4.493 3.043 -0.083 - 1TET C10 12 4.603 3.135 -0.090 - 1TET C11 13 4.432 3.106 0.142 - 1TET C12 14 4.339 3.104 0.242 - 1TET C13 15 4.041 2.966 0.055 - 1TET C14 16 4.030 2.838 0.001 - 1TET C15 17 3.904 2.792 -0.041 - 1TET C16 18 3.788 2.867 -0.017 - 1TET C17 19 3.799 2.997 0.036 - 1TET C18 20 3.929 3.045 0.076 - 1TET C19 21 3.674 3.073 0.061 - 1TET N1 22 3.664 3.167 -0.049 - 1TET C20 23 3.667 3.155 0.191 - 1TET C21 24 4.032 2.952 0.362 - 1TET C22 25 3.954 2.948 0.479 - 1TET H1 26 4.053 3.244 0.617 - 1TET H2 27 4.193 3.242 0.401 - 1TET H3 28 4.248 2.984 -0.113 - 1TET H4 29 4.562 3.237 -0.086 - 1TET H5 30 4.658 3.118 -0.183 - 1TET H6 31 4.676 3.113 -0.013 - 1TET H7 32 4.535 3.136 0.162 - 1TET H8 33 4.380 3.133 0.338 - 1TET H9 34 4.117 2.774 0.001 - 1TET H10 35 3.899 2.691 -0.082 - 1TET H11 36 3.689 2.825 -0.037 - 1TET H12 37 3.940 3.148 0.109 - 1TET H13 38 3.589 3.005 0.065 - 1TET H14 39 3.712 3.256 -0.045 - 1TET H15 40 3.738 3.236 0.204 - 1TET H16 41 3.684 3.091 0.279 - 1TET H17 42 3.565 3.196 0.200 - 1TET H18 43 4.025 2.869 0.293 - 1TET H19 44 3.892 2.862 0.502 - 2TET C23 45 3.568 3.158 -0.148 - 2TET O3 46 3.492 3.062 -0.155 - 2TET C24 47 3.569 3.259 -0.257 - 2TET C25 48 3.681 3.343 -0.277 - 2TET C26 49 3.680 3.434 -0.379 - 2TET C27 50 3.584 3.443 -0.477 - 2TET C28 51 3.591 3.530 -0.591 - 2TET C29 52 3.710 3.566 -0.662 - 2TET C30 53 3.704 3.657 -0.763 - 2TET C31 54 3.585 3.725 -0.796 - 2TET O4 55 3.579 3.831 -0.888 - 2TET C32 56 3.655 3.832 -1.005 - 2TET C33 57 3.473 3.697 -0.727 - 2TET C34 58 3.475 3.601 -0.626 - 2TET C35 59 3.845 3.502 -0.645 - 2TET C36 60 3.857 3.363 -0.675 - 2TET C37 61 3.981 3.301 -0.652 - 2TET C38 62 4.093 3.379 -0.625 - 2TET C39 63 4.090 3.518 -0.608 - 2TET C40 64 3.962 3.574 -0.610 - 2TET C41 65 4.213 3.598 -0.604 - 2TET N2 66 4.215 3.666 -0.474 - 2TET C42 67 4.215 3.695 -0.727 - 2TET C43 68 3.480 3.351 -0.466 - 2TET C44 69 3.466 3.266 -0.358 - 2TET H20 70 3.766 3.344 -0.211 - 2TET H21 71 3.774 3.489 -0.393 - 2TET H22 72 3.797 3.671 -0.816 - 2TET H23 73 3.627 3.744 -1.064 - 2TET H24 74 3.763 3.836 -0.987 - 2TET H25 75 3.625 3.920 -1.062 - 2TET H26 76 3.380 3.753 -0.743 - 2TET H27 77 3.387 3.590 -0.564 - 2TET H28 78 3.769 3.302 -0.695 - 2TET H29 79 3.988 3.193 -0.662 - 2TET H30 80 4.188 3.328 -0.614 - 2TET H31 81 3.945 3.679 -0.590 - 2TET H32 82 4.297 3.528 -0.604 - 2TET H33 83 4.126 3.674 -0.425 - 2TET H34 84 4.119 3.747 -0.737 - 2TET H35 85 4.234 3.634 -0.815 - 2TET H36 86 4.299 3.765 -0.719 - 2TET H37 87 3.398 3.352 -0.539 - 2TET H38 88 3.378 3.203 -0.354 - 3TET C45 89 4.327 3.730 -0.425 - 3TET O5 90 4.421 3.718 -0.499 - 3TET C46 91 4.338 3.794 -0.290 - 3TET C47 92 4.230 3.775 -0.200 - 3TET C48 93 4.236 3.823 -0.070 - 3TET C49 94 4.350 3.899 -0.029 - 3TET C50 95 4.351 3.952 0.111 - 3TET C51 96 4.314 3.879 0.225 - 3TET C52 97 4.319 3.943 0.349 - 3TET C53 98 4.365 4.077 0.362 - 3TET O6 99 4.382 4.129 0.491 - 3TET C54 100 4.382 4.271 0.509 - 3TET C55 101 4.393 4.156 0.245 - 3TET C56 102 4.381 4.094 0.122 - 3TET C57 103 4.282 3.731 0.218 - 3TET C58 104 4.383 3.640 0.190 - 3TET C59 105 4.350 3.508 0.186 - 3TET C60 106 4.219 3.458 0.210 - 3TET C61 107 4.120 3.545 0.251 - 3TET C62 108 4.150 3.682 0.245 - 3TET C63 109 3.979 3.497 0.278 - 3TET N3 110 3.890 3.577 0.193 - 3TET C64 111 3.941 3.513 0.426 - 3TET C65 112 4.455 3.924 -0.122 - 3TET C66 113 4.451 3.879 -0.256 - 3TET H39 114 4.143 3.720 -0.232 - 3TET H40 115 4.150 3.806 -0.006 - 3TET H41 116 4.296 3.902 0.447 - 3TET H42 117 4.341 4.291 0.607 - 3TET H43 118 4.320 4.321 0.434 - 3TET H44 119 4.484 4.311 0.502 - 3TET H45 120 4.435 4.256 0.250 - 3TET H46 121 4.404 4.155 0.034 - 3TET H47 122 4.481 3.681 0.167 - 3TET H48 123 4.430 3.439 0.160 - 3TET H49 124 4.196 3.351 0.208 - 3TET H50 125 4.078 3.756 0.280 - 3TET H51 126 3.966 3.390 0.260 - 3TET H52 127 3.872 3.671 0.225 - 3TET H53 128 3.964 3.612 0.468 - 3TET H54 129 3.987 3.430 0.479 - 3TET H55 130 3.834 3.495 0.439 - 3TET H56 131 4.546 3.978 -0.097 - 3TET H57 132 4.540 3.881 -0.318 - 4TET C67 133 3.813 3.536 0.090 - 4TET O7 134 3.826 3.420 0.049 - 4TET C68 135 3.731 3.634 0.017 - 4TET C69 136 3.770 3.761 -0.020 - 4TET C70 137 3.690 3.844 -0.095 - 4TET C71 138 3.563 3.799 -0.139 - 4TET C72 139 3.472 3.892 -0.217 - 4TET C73 140 3.457 4.035 -0.207 - 4TET C74 141 3.383 4.108 -0.300 - 4TET C75 142 3.318 4.045 -0.403 - 4TET O8 143 3.246 4.124 -0.489 - 4TET C76 144 3.119 4.075 -0.540 - 4TET C77 145 3.327 3.901 -0.414 - 4TET C78 146 3.404 3.826 -0.326 - 4TET C79 147 3.516 4.105 -0.092 - 4TET C80 148 3.573 4.232 -0.104 - 4TET C81 149 3.608 4.312 0.010 - 4TET C82 150 3.589 4.261 0.137 - 4TET C83 151 3.544 4.130 0.151 - 4TET C84 152 3.499 4.056 0.039 - 4TET C85 153 3.522 4.068 0.286 - 4TET N4 154 3.607 3.949 0.300 - 4TET C86 155 3.380 4.027 0.318 - 4TET C87 156 3.519 3.668 -0.101 - 4TET C88 157 3.603 3.592 -0.022 - 4TET H58 158 3.865 3.805 0.009 - 4TET H59 159 3.723 3.946 -0.116 - 4TET H60 160 3.370 4.216 -0.288 - 4TET H61 161 3.134 4.003 -0.621 - 4TET H62 162 3.062 4.162 -0.575 - 4TET H63 163 3.055 4.024 -0.467 - 4TET H64 164 3.275 3.839 -0.487 - 4TET H65 165 3.409 3.718 -0.337 - 4TET H66 166 3.587 4.287 -0.196 - 4TET H67 167 3.642 4.413 -0.009 - 4TET H68 168 3.629 4.320 0.219 - 4TET H69 169 3.465 3.952 0.048 - 4TET H70 170 3.552 4.148 0.355 - 4TET H71 171 3.583 3.880 0.227 - 4TET H72 172 3.380 3.991 0.421 - 4TET H73 173 3.334 3.954 0.251 - 4TET H74 174 3.312 4.113 0.320 - 4TET H75 175 3.422 3.632 -0.133 - 4TET H76 176 3.566 3.492 -0.001 - 5CAP C89 177 3.796 3.132 0.899 - 5CAP O9 178 3.889 3.144 0.791 - 5CAP H77 179 3.693 3.157 0.870 - 5CAP H78 180 3.816 3.203 0.979 - 5CAP H79 181 3.800 3.032 0.942 - 6CAP C90 182 4.006 4.108 0.288 - 6CAP C91 183 3.923 4.104 0.415 - 6CAP C92 184 3.921 4.252 0.466 - 6CAP C93 185 3.982 4.008 0.511 - 6CAP O10 186 3.783 4.072 0.393 - 6CAP C94 187 3.739 3.965 0.319 - 6CAP O11 188 3.816 3.873 0.279 - 6CAP H80 189 3.960 4.168 0.209 - 6CAP H81 190 4.027 4.007 0.252 - 6CAP H82 191 4.102 4.152 0.314 - 6CAP H83 192 3.862 4.309 0.394 - 6CAP H84 193 4.022 4.292 0.471 - 6CAP H85 194 3.877 4.264 0.566 - 6CAP H86 195 3.932 4.016 0.608 - 6CAP H87 196 3.985 3.907 0.467 - 6CAP H88 197 4.085 4.039 0.533 - 4.34281 4.34281 4.34281 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 260000.0 - 197 - 1TET C1 1 3.787 3.082 0.634 - 1TET O1 2 3.704 2.991 0.620 - 1TET C2 3 3.901 3.077 0.539 - 1TET C3 4 3.984 3.189 0.533 - 1TET C4 5 4.099 3.190 0.448 - 1TET C5 6 4.121 3.085 0.361 - 1TET C6 7 4.235 3.093 0.264 - 1TET C7 8 4.216 3.045 0.133 - 1TET C8 9 4.328 3.052 0.044 - 1TET C9 10 4.449 3.113 0.079 - 1TET O2 11 4.558 3.125 0.002 - 1TET C10 12 4.565 3.052 -0.121 - 1TET C11 13 4.464 3.150 0.212 - 1TET C12 14 4.357 3.145 0.300 - 1TET C13 15 4.089 3.000 0.083 - 1TET C14 16 4.084 2.882 0.000 - 1TET C15 17 3.961 2.845 -0.057 - 1TET C16 18 3.844 2.916 -0.026 - 1TET C17 19 3.842 3.032 0.048 - 1TET C18 20 3.970 3.080 0.102 - 1TET C19 21 3.708 3.097 0.071 - 1TET N1 22 3.685 3.208 -0.015 - 1TET C20 23 3.704 3.147 0.216 - 1TET C21 24 4.041 2.967 0.380 - 1TET C22 25 3.935 2.962 0.471 - 1TET H1 26 3.962 3.278 0.590 - 1TET H2 27 4.165 3.275 0.447 - 1TET H3 28 4.305 3.007 -0.053 - 1TET H4 29 4.509 3.100 -0.201 - 1TET H5 30 4.530 2.949 -0.124 - 1TET H6 31 4.667 3.051 -0.162 - 1TET H7 32 4.561 3.193 0.235 - 1TET H8 33 4.371 3.192 0.396 - 1TET H9 34 4.164 2.810 -0.010 - 1TET H10 35 3.954 2.762 -0.126 - 1TET H11 36 3.756 2.882 -0.078 - 1TET H12 37 3.971 3.172 0.159 - 1TET H13 38 3.633 3.019 0.059 - 1TET H14 39 3.736 3.296 -0.001 - 1TET H15 40 3.607 3.194 0.241 - 1TET H16 41 3.784 3.221 0.231 - 1TET H17 42 3.726 3.067 0.287 - 1TET H18 43 4.068 2.876 0.328 - 1TET H19 44 3.879 2.870 0.478 - 2TET C23 45 3.591 3.203 -0.119 - 2TET O3 46 3.512 3.108 -0.123 - 2TET C24 47 3.583 3.301 -0.229 - 2TET C25 48 3.687 3.388 -0.273 - 2TET C26 49 3.676 3.469 -0.381 - 2TET C27 50 3.563 3.464 -0.464 - 2TET C28 51 3.558 3.543 -0.593 - 2TET C29 52 3.674 3.560 -0.682 - 2TET C30 53 3.653 3.630 -0.801 - 2TET C31 54 3.525 3.679 -0.838 - 2TET O4 55 3.496 3.758 -0.947 - 2TET C32 56 3.611 3.817 -1.009 - 2TET C33 57 3.417 3.653 -0.751 - 2TET C34 58 3.438 3.595 -0.628 - 2TET C35 59 3.807 3.495 -0.662 - 2TET C36 60 3.821 3.356 -0.633 - 2TET C37 61 3.944 3.298 -0.611 - 2TET C38 62 4.060 3.377 -0.620 - 2TET C39 63 4.054 3.515 -0.665 - 2TET C40 64 3.923 3.571 -0.677 - 2TET C41 65 4.180 3.593 -0.673 - 2TET N2 66 4.193 3.662 -0.543 - 2TET C42 67 4.167 3.702 -0.772 - 2TET C43 68 3.455 3.385 -0.431 - 2TET C44 69 3.464 3.302 -0.315 - 2TET H20 70 3.774 3.391 -0.208 - 2TET H21 71 3.758 3.528 -0.420 - 2TET H22 72 3.742 3.641 -0.864 - 2TET H23 73 3.573 3.882 -1.089 - 2TET H24 74 3.664 3.731 -1.050 - 2TET H25 75 3.670 3.874 -0.936 - 2TET H26 76 3.318 3.692 -0.774 - 2TET H27 77 3.357 3.590 -0.556 - 2TET H28 78 3.728 3.301 -0.632 - 2TET H29 79 3.947 3.198 -0.568 - 2TET H30 80 4.156 3.335 -0.595 - 2TET H31 81 3.917 3.677 -0.694 - 2TET H32 82 4.270 3.537 -0.702 - 2TET H33 83 4.110 3.696 -0.494 - 2TET H34 84 4.092 3.773 -0.735 - 2TET H35 85 4.132 3.670 -0.871 - 2TET H36 86 4.260 3.757 -0.781 - 2TET H37 87 3.365 3.371 -0.489 - 2TET H38 88 3.380 3.237 -0.297 - 3TET C45 89 4.314 3.692 -0.480 - 3TET O5 90 4.419 3.665 -0.540 - 3TET C46 91 4.321 3.767 -0.351 - 3TET C47 92 4.209 3.807 -0.274 - 3TET C48 93 4.224 3.866 -0.147 - 3TET C49 94 4.343 3.911 -0.099 - 3TET C50 95 4.362 3.969 0.039 - 3TET C51 96 4.317 3.913 0.154 - 3TET C52 97 4.298 3.998 0.266 - 3TET C53 98 4.343 4.128 0.265 - 3TET O6 99 4.331 4.190 0.390 - 3TET C54 100 4.376 4.326 0.396 - 3TET C55 101 4.407 4.177 0.151 - 3TET C56 102 4.408 4.102 0.036 - 3TET C57 103 4.286 3.764 0.162 - 3TET C58 104 4.373 3.672 0.105 - 3TET C59 105 4.343 3.535 0.111 - 3TET C60 106 4.223 3.489 0.170 - 3TET C61 107 4.135 3.584 0.226 - 3TET C62 108 4.169 3.719 0.220 - 3TET C63 109 4.019 3.528 0.301 - 3TET N3 110 3.891 3.580 0.251 - 3TET C64 111 4.022 3.547 0.448 - 3TET C65 112 4.454 3.882 -0.178 - 3TET C66 113 4.443 3.810 -0.296 - 3TET H39 114 4.113 3.778 -0.314 - 3TET H40 115 4.137 3.884 -0.085 - 3TET H41 116 4.245 3.967 0.355 - 3TET H42 117 4.326 4.394 0.327 - 3TET H43 118 4.483 4.338 0.378 - 3TET H44 119 4.351 4.363 0.497 - 3TET H45 120 4.445 4.280 0.152 - 3TET H46 121 4.437 4.148 -0.057 - 3TET H47 122 4.463 3.706 0.055 - 3TET H48 123 4.415 3.472 0.061 - 3TET H49 124 4.201 3.383 0.168 - 3TET H50 125 4.100 3.783 0.273 - 3TET H51 126 4.023 3.420 0.287 - 3TET H52 127 3.868 3.677 0.275 - 3TET H53 128 3.993 3.647 0.480 - 3TET H54 129 4.120 3.524 0.490 - 3TET H55 130 3.948 3.485 0.502 - 3TET H56 131 4.554 3.921 -0.162 - 3TET H57 132 4.535 3.788 -0.348 - 4TET C67 133 3.831 3.537 0.137 - 4TET O7 134 3.852 3.421 0.100 - 4TET C68 135 3.750 3.628 0.050 - 4TET C69 136 3.808 3.751 0.011 - 4TET C70 137 3.738 3.827 -0.083 - 4TET C71 138 3.617 3.784 -0.140 - 4TET C72 139 3.547 3.874 -0.240 - 4TET C73 140 3.520 4.010 -0.216 - 4TET C74 141 3.449 4.082 -0.312 - 4TET C75 142 3.406 4.027 -0.432 - 4TET O8 143 3.343 4.083 -0.533 - 4TET C76 144 3.313 4.223 -0.535 - 4TET C77 145 3.434 3.894 -0.453 - 4TET C78 146 3.496 3.817 -0.354 - 4TET C79 147 3.552 4.079 -0.084 - 4TET C80 148 3.625 4.196 -0.091 - 4TET C81 149 3.659 4.260 0.033 - 4TET C82 150 3.621 4.206 0.153 - 4TET C83 151 3.546 4.084 0.156 - 4TET C84 152 3.511 4.022 0.039 - 4TET C85 153 3.517 4.024 0.291 - 4TET N4 154 3.597 3.908 0.299 - 4TET C86 155 3.377 3.990 0.317 - 4TET C87 156 3.565 3.657 -0.105 - 4TET C88 157 3.635 3.577 -0.016 - 4TET H58 158 3.902 3.781 0.057 - 4TET H59 159 3.770 3.926 -0.117 - 4TET H60 160 3.439 4.189 -0.293 - 4TET H61 161 3.215 4.237 -0.583 - 4TET H62 162 3.386 4.279 -0.594 - 4TET H63 163 3.296 4.272 -0.438 - 4TET H64 164 3.403 3.848 -0.546 - 4TET H65 165 3.497 3.709 -0.367 - 4TET H66 166 3.662 4.234 -0.186 - 4TET H67 167 3.720 4.350 0.029 - 4TET H68 168 3.654 4.254 0.245 - 4TET H69 169 3.438 3.942 0.038 - 4TET H70 170 3.552 4.105 0.356 - 4TET H71 171 3.562 3.823 0.255 - 4TET H72 172 3.364 3.944 0.414 - 4TET H73 173 3.340 3.925 0.237 - 4TET H74 174 3.309 4.077 0.314 - 4TET H75 175 3.473 3.624 -0.151 - 4TET H76 176 3.617 3.470 -0.000 - 5CAP C89 177 3.669 3.190 0.817 - 5CAP O9 178 3.786 3.178 0.730 - 5CAP H77 179 3.649 3.092 0.862 - 5CAP H78 180 3.588 3.217 0.749 - 5CAP H79 181 3.680 3.269 0.893 - 6CAP C90 182 3.973 3.985 0.489 - 6CAP C91 183 3.840 3.998 0.564 - 6CAP C92 184 3.830 4.133 0.629 - 6CAP C93 185 3.840 3.890 0.676 - 6CAP O10 186 3.729 4.001 0.474 - 6CAP C94 187 3.703 3.891 0.393 - 6CAP O11 188 3.756 3.781 0.403 - 6CAP H80 189 3.983 4.052 0.404 - 6CAP H81 190 4.003 3.887 0.449 - 6CAP H82 191 4.046 4.018 0.563 - 6CAP H83 192 3.907 4.149 0.706 - 6CAP H84 193 3.736 4.137 0.687 - 6CAP H85 194 3.836 4.217 0.560 - 6CAP H86 195 3.760 3.895 0.750 - 6CAP H87 196 3.823 3.796 0.623 - 6CAP H88 197 3.935 3.876 0.728 - 4.33419 4.33419 4.33419 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262000.0 - 197 - 1TET C1 1 3.845 2.539 0.263 - 1TET O1 2 3.804 2.488 0.159 - 1TET C2 3 3.941 2.648 0.242 - 1TET C3 4 3.982 2.684 0.115 - 1TET C4 5 4.076 2.790 0.103 - 1TET C5 6 4.130 2.856 0.214 - 1TET C6 7 4.227 2.972 0.186 - 1TET C7 8 4.207 3.103 0.232 - 1TET C8 9 4.312 3.197 0.219 - 1TET C9 10 4.427 3.168 0.148 - 1TET O2 11 4.522 3.262 0.119 - 1TET C10 12 4.599 3.244 -0.003 - 1TET C11 13 4.446 3.039 0.098 - 1TET C12 14 4.344 2.944 0.114 - 1TET C13 15 4.081 3.146 0.305 - 1TET C14 16 4.099 3.215 0.425 - 1TET C15 17 3.993 3.259 0.502 - 1TET C16 18 3.865 3.236 0.452 - 1TET C17 19 3.841 3.171 0.327 - 1TET C18 20 3.949 3.117 0.262 - 1TET C19 21 3.693 3.153 0.273 - 1TET N1 22 3.685 3.212 0.142 - 1TET C20 23 3.590 3.225 0.352 - 1TET C21 24 4.092 2.818 0.337 - 1TET C22 25 3.999 2.720 0.354 - 1TET H1 26 3.933 2.643 0.027 - 1TET H2 27 4.101 2.826 0.003 - 1TET H3 28 4.297 3.294 0.265 - 1TET H4 29 4.666 3.157 -0.001 - 1TET H5 30 4.664 3.330 -0.020 - 1TET H6 31 4.529 3.228 -0.085 - 1TET H7 32 4.527 3.006 0.033 - 1TET H8 33 4.359 2.846 0.071 - 1TET H9 34 4.199 3.235 0.462 - 1TET H10 35 4.015 3.311 0.595 - 1TET H11 36 3.788 3.276 0.516 - 1TET H12 37 3.926 3.066 0.169 - 1TET H13 38 3.674 3.046 0.272 - 1TET H14 39 3.667 3.311 0.132 - 1TET H15 40 3.620 3.329 0.359 - 1TET H16 41 3.590 3.183 0.454 - 1TET H17 42 3.488 3.222 0.310 - 1TET H18 43 4.134 2.870 0.422 - 1TET H19 44 3.979 2.688 0.456 - 2TET C23 45 3.672 3.147 0.018 - 2TET O3 46 3.683 3.024 0.013 - 2TET C24 47 3.629 3.226 -0.093 - 2TET C25 48 3.515 3.195 -0.167 - 2TET C26 49 3.480 3.271 -0.285 - 2TET C27 50 3.555 3.382 -0.327 - 2TET C28 51 3.519 3.462 -0.447 - 2TET C29 52 3.614 3.496 -0.545 - 2TET C30 53 3.570 3.578 -0.653 - 2TET C31 54 3.436 3.619 -0.665 - 2TET O4 55 3.391 3.690 -0.778 - 2TET C32 56 3.258 3.677 -0.814 - 2TET C33 57 3.348 3.593 -0.563 - 2TET C34 58 3.386 3.515 -0.456 - 2TET C35 59 3.753 3.455 -0.546 - 2TET C36 60 3.784 3.315 -0.537 - 2TET C37 61 3.914 3.269 -0.543 - 2TET C38 62 4.021 3.363 -0.565 - 2TET C39 63 3.992 3.501 -0.569 - 2TET C40 64 3.860 3.547 -0.552 - 2TET C41 65 4.114 3.594 -0.591 - 2TET N2 66 4.146 3.666 -0.467 - 2TET C42 67 4.101 3.688 -0.711 - 2TET C43 68 3.671 3.411 -0.252 - 2TET C44 69 3.706 3.332 -0.136 - 2TET H20 70 3.446 3.121 -0.131 - 2TET H21 71 3.398 3.251 -0.353 - 2TET H22 72 3.640 3.600 -0.733 - 2TET H23 73 3.225 3.574 -0.809 - 2TET H24 74 3.258 3.690 -0.923 - 2TET H25 75 3.189 3.752 -0.771 - 2TET H26 76 3.246 3.630 -0.569 - 2TET H27 77 3.317 3.498 -0.374 - 2TET H28 78 3.701 3.248 -0.520 - 2TET H29 79 3.941 3.164 -0.549 - 2TET H30 80 4.119 3.320 -0.586 - 2TET H31 81 3.842 3.655 -0.547 - 2TET H32 82 4.200 3.533 -0.620 - 2TET H33 83 4.067 3.682 -0.405 - 2TET H34 84 4.184 3.759 -0.720 - 2TET H35 85 4.007 3.745 -0.709 - 2TET H36 86 4.098 3.629 -0.803 - 2TET H37 87 3.740 3.493 -0.271 - 2TET H38 88 3.799 3.354 -0.087 - 3TET C45 89 4.274 3.708 -0.421 - 3TET O5 90 4.364 3.663 -0.496 - 3TET C46 91 4.297 3.772 -0.289 - 3TET C47 92 4.194 3.802 -0.199 - 3TET C48 93 4.213 3.859 -0.073 - 3TET C49 94 4.341 3.905 -0.032 - 3TET C50 95 4.367 3.962 0.100 - 3TET C51 96 4.325 3.897 0.220 - 3TET C52 97 4.331 3.976 0.347 - 3TET C53 98 4.386 4.105 0.352 - 3TET O6 99 4.403 4.167 0.473 - 3TET C54 100 4.510 4.254 0.492 - 3TET C55 101 4.440 4.151 0.232 - 3TET C56 102 4.421 4.090 0.107 - 3TET C57 103 4.259 3.763 0.215 - 3TET C58 104 4.318 3.659 0.140 - 3TET C59 105 4.249 3.539 0.120 - 3TET C60 106 4.126 3.522 0.178 - 3TET C61 107 4.066 3.623 0.267 - 3TET C62 108 4.138 3.739 0.278 - 3TET C63 109 3.918 3.603 0.313 - 3TET N3 110 3.837 3.696 0.228 - 3TET C64 111 3.898 3.622 0.459 - 3TET C65 112 4.449 3.881 -0.125 - 3TET C66 113 4.427 3.820 -0.254 - 3TET H39 114 4.090 3.777 -0.219 - 3TET H40 115 4.134 3.864 0.000 - 3TET H41 116 4.288 3.929 0.434 - 3TET H42 117 4.593 4.186 0.514 - 3TET H43 118 4.498 4.311 0.585 - 3TET H44 119 4.523 4.326 0.411 - 3TET H45 120 4.493 4.247 0.238 - 3TET H46 121 4.448 4.140 0.015 - 3TET H47 122 4.416 3.669 0.095 - 3TET H48 123 4.294 3.461 0.061 - 3TET H49 124 4.072 3.430 0.159 - 3TET H50 125 4.094 3.822 0.332 - 3TET H51 126 3.889 3.498 0.312 - 3TET H52 127 3.887 3.781 0.201 - 3TET H53 128 3.928 3.723 0.493 - 3TET H54 129 3.957 3.548 0.514 - 3TET H55 130 3.793 3.610 0.487 - 3TET H56 131 4.548 3.921 -0.104 - 3TET H57 132 4.506 3.796 -0.325 - 4TET C67 133 3.766 3.641 0.121 - 4TET O7 134 3.725 3.525 0.130 - 4TET C68 135 3.733 3.722 0.002 - 4TET C69 136 3.618 3.683 -0.070 - 4TET C70 137 3.571 3.753 -0.186 - 4TET C71 138 3.637 3.869 -0.220 - 4TET C72 139 3.592 3.955 -0.334 - 4TET C73 140 3.561 4.094 -0.324 - 4TET C74 141 3.505 4.167 -0.430 - 4TET C75 142 3.475 4.108 -0.546 - 4TET O8 143 3.414 4.183 -0.641 - 4TET C76 144 3.333 4.122 -0.741 - 4TET C77 145 3.507 3.977 -0.561 - 4TET C78 146 3.559 3.904 -0.459 - 4TET C79 147 3.591 4.176 -0.201 - 4TET C80 148 3.660 4.298 -0.209 - 4TET C81 149 3.694 4.374 -0.099 - 4TET C82 150 3.657 4.323 0.024 - 4TET C83 151 3.589 4.206 0.041 - 4TET C84 152 3.555 4.130 -0.069 - 4TET C85 153 3.566 4.147 0.183 - 4TET N4 154 3.665 4.046 0.211 - 4TET C86 155 3.428 4.085 0.197 - 4TET C87 156 3.756 3.903 -0.151 - 4TET C88 157 3.808 3.830 -0.043 - 4TET H58 158 3.559 3.602 -0.031 - 4TET H59 159 3.482 3.722 -0.241 - 4TET H60 160 3.483 4.274 -0.426 - 4TET H61 161 3.393 4.064 -0.812 - 4TET H62 162 3.283 4.199 -0.801 - 4TET H63 163 3.254 4.060 -0.698 - 4TET H64 164 3.495 3.934 -0.660 - 4TET H65 165 3.580 3.800 -0.481 - 4TET H66 166 3.690 4.335 -0.307 - 4TET H67 167 3.753 4.463 -0.116 - 4TET H68 168 3.683 4.378 0.113 - 4TET H69 169 3.502 4.036 -0.059 - 4TET H70 170 3.578 4.225 0.260 - 4TET H71 171 3.640 3.947 0.221 - 4TET H72 172 3.408 4.081 0.305 - 4TET H73 173 3.418 3.992 0.141 - 4TET H74 174 3.353 4.155 0.159 - 4TET H75 175 3.805 3.998 -0.171 - 4TET H76 176 3.900 3.854 0.009 - 5CAP C89 177 3.746 2.377 0.406 - 5CAP O9 178 3.820 2.500 0.389 - 5CAP H77 179 3.736 2.347 0.511 - 5CAP H78 180 3.790 2.296 0.346 - 5CAP H79 181 3.649 2.402 0.362 - 6CAP C90 182 4.065 4.209 0.244 - 6CAP C91 183 3.953 4.224 0.353 - 6CAP C92 184 3.954 4.367 0.409 - 6CAP C93 185 3.994 4.141 0.474 - 6CAP O10 186 3.817 4.190 0.312 - 6CAP C94 187 3.788 4.068 0.259 - 6CAP O11 188 3.860 3.966 0.257 - 6CAP H80 189 4.031 4.249 0.148 - 6CAP H81 190 4.089 4.102 0.233 - 6CAP H82 191 4.158 4.262 0.269 - 6CAP H83 192 3.913 4.437 0.335 - 6CAP H84 193 4.054 4.401 0.438 - 6CAP H85 194 3.902 4.373 0.505 - 6CAP H86 195 3.919 4.142 0.553 - 6CAP H87 196 4.019 4.040 0.442 - 6CAP H88 197 4.084 4.186 0.515 - 4.36031 4.36031 4.36031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268000.0 - 197 - 1TET C1 1 3.891 3.054 0.716 - 1TET O1 2 3.872 3.152 0.783 - 1TET C2 3 3.977 3.068 0.595 - 1TET C3 4 4.015 2.954 0.524 - 1TET C4 5 4.088 2.957 0.408 - 1TET C5 6 4.135 3.080 0.357 - 1TET C6 7 4.202 3.085 0.229 - 1TET C7 8 4.152 3.025 0.112 - 1TET C8 9 4.221 3.036 -0.014 - 1TET C9 10 4.341 3.097 -0.028 - 1TET O2 11 4.403 3.095 -0.152 - 1TET C10 12 4.521 3.174 -0.173 - 1TET C11 13 4.392 3.155 0.088 - 1TET C12 14 4.331 3.152 0.215 - 1TET C13 15 4.017 2.971 0.101 - 1TET C14 16 3.994 2.833 0.065 - 1TET C15 17 3.870 2.779 0.054 - 1TET C16 18 3.765 2.867 0.068 - 1TET C17 19 3.779 2.999 0.098 - 1TET C18 20 3.908 3.052 0.115 - 1TET C19 21 3.659 3.091 0.113 - 1TET N1 22 3.671 3.173 -0.006 - 1TET C20 23 3.666 3.183 0.234 - 1TET C21 24 4.109 3.194 0.430 - 1TET C22 25 4.034 3.191 0.548 - 1TET H1 26 4.001 2.853 0.561 - 1TET H2 27 4.104 2.861 0.361 - 1TET H3 28 4.188 2.989 -0.106 - 1TET H4 29 4.514 3.278 -0.138 - 1TET H5 30 4.546 3.183 -0.279 - 1TET H6 31 4.604 3.126 -0.119 - 1TET H7 32 4.485 3.211 0.083 - 1TET H8 33 4.380 3.193 0.302 - 1TET H9 34 4.081 2.769 0.051 - 1TET H10 35 3.858 2.674 0.027 - 1TET H11 36 3.663 2.836 0.047 - 1TET H12 37 3.931 3.154 0.146 - 1TET H13 38 3.566 3.035 0.124 - 1TET H14 39 3.727 3.258 -0.002 - 1TET H15 40 3.581 3.251 0.240 - 1TET H16 41 3.756 3.246 0.227 - 1TET H17 42 3.667 3.127 0.328 - 1TET H18 43 4.142 3.290 0.390 - 1TET H19 44 4.018 3.285 0.600 - 2TET C23 45 3.609 3.143 -0.127 - 2TET O3 46 3.539 3.040 -0.120 - 2TET C24 47 3.609 3.239 -0.241 - 2TET C25 48 3.681 3.360 -0.240 - 2TET C26 49 3.667 3.451 -0.347 - 2TET C27 50 3.590 3.411 -0.455 - 2TET C28 51 3.573 3.502 -0.568 - 2TET C29 52 3.685 3.543 -0.650 - 2TET C30 53 3.655 3.628 -0.757 - 2TET C31 54 3.523 3.671 -0.790 - 2TET O4 55 3.479 3.762 -0.884 - 2TET C32 56 3.580 3.834 -0.962 - 2TET C33 57 3.418 3.618 -0.707 - 2TET C34 58 3.439 3.546 -0.591 - 2TET C35 59 3.830 3.508 -0.633 - 2TET C36 60 3.860 3.376 -0.591 - 2TET C37 61 3.989 3.346 -0.552 - 2TET C38 62 4.095 3.426 -0.580 - 2TET C39 63 4.068 3.558 -0.621 - 2TET C40 64 3.936 3.598 -0.649 - 2TET C41 65 4.191 3.656 -0.624 - 2TET N2 66 4.206 3.717 -0.490 - 2TET C42 67 4.186 3.757 -0.741 - 2TET C43 68 3.516 3.295 -0.457 - 2TET C44 69 3.526 3.206 -0.352 - 2TET H20 70 3.746 3.384 -0.156 - 2TET H21 71 3.716 3.547 -0.336 - 2TET H22 72 3.736 3.656 -0.825 - 2TET H23 73 3.536 3.877 -1.052 - 2TET H24 74 3.659 3.773 -1.006 - 2TET H25 75 3.612 3.918 -0.900 - 2TET H26 76 3.319 3.653 -0.737 - 2TET H27 77 3.356 3.509 -0.533 - 2TET H28 78 3.782 3.304 -0.567 - 2TET H29 79 4.007 3.243 -0.522 - 2TET H30 80 4.195 3.390 -0.559 - 2TET H31 81 3.910 3.701 -0.674 - 2TET H32 82 4.278 3.594 -0.642 - 2TET H33 83 4.135 3.692 -0.423 - 2TET H34 84 4.101 3.825 -0.732 - 2TET H35 85 4.179 3.703 -0.835 - 2TET H36 86 4.277 3.817 -0.744 - 2TET H37 87 3.459 3.263 -0.543 - 2TET H38 88 3.482 3.108 -0.365 - 3TET C45 89 4.326 3.757 -0.433 - 3TET O5 90 4.425 3.758 -0.508 - 3TET C46 91 4.333 3.805 -0.299 - 3TET C47 92 4.228 3.815 -0.216 - 3TET C48 93 4.241 3.863 -0.087 - 3TET C49 94 4.365 3.896 -0.028 - 3TET C50 95 4.373 3.955 0.115 - 3TET C51 96 4.335 3.877 0.225 - 3TET C52 97 4.337 3.938 0.350 - 3TET C53 98 4.391 4.069 0.364 - 3TET O6 99 4.384 4.113 0.495 - 3TET C54 100 4.486 4.205 0.547 - 3TET C55 101 4.429 4.148 0.260 - 3TET C56 102 4.414 4.088 0.128 - 3TET C57 103 4.293 3.741 0.207 - 3TET C58 104 4.382 3.647 0.154 - 3TET C59 105 4.336 3.514 0.133 - 3TET C60 106 4.209 3.478 0.174 - 3TET C61 107 4.120 3.574 0.227 - 3TET C62 108 4.165 3.705 0.249 - 3TET C63 109 3.986 3.525 0.279 - 3TET N3 110 3.893 3.600 0.191 - 3TET C64 111 3.963 3.558 0.428 - 3TET C65 112 4.475 3.884 -0.107 - 3TET C66 113 4.458 3.856 -0.246 - 3TET H39 114 4.130 3.785 -0.252 - 3TET H40 115 4.153 3.871 -0.023 - 3TET H41 116 4.301 3.896 0.443 - 3TET H42 117 4.460 4.310 0.534 - 3TET H43 118 4.587 4.187 0.509 - 3TET H44 119 4.491 4.189 0.656 - 3TET H45 120 4.454 4.252 0.273 - 3TET H46 121 4.445 4.142 0.039 - 3TET H47 122 4.484 3.670 0.127 - 3TET H48 123 4.393 3.441 0.078 - 3TET H49 124 4.172 3.380 0.149 - 3TET H50 125 4.105 3.781 0.297 - 3TET H51 126 3.976 3.417 0.271 - 3TET H52 127 3.893 3.702 0.198 - 3TET H53 128 3.992 3.658 0.460 - 3TET H54 129 4.012 3.481 0.487 - 3TET H55 130 3.857 3.552 0.457 - 3TET H56 131 4.575 3.903 -0.070 - 3TET H57 132 4.539 3.841 -0.316 - 4TET C67 133 3.823 3.554 0.081 - 4TET O7 134 3.821 3.432 0.061 - 4TET C68 135 3.728 3.639 0.006 - 4TET C69 136 3.769 3.766 -0.022 - 4TET C70 137 3.688 3.841 -0.108 - 4TET C71 138 3.565 3.795 -0.156 - 4TET C72 139 3.484 3.884 -0.247 - 4TET C73 140 3.454 4.020 -0.219 - 4TET C74 141 3.390 4.094 -0.322 - 4TET C75 142 3.357 4.043 -0.445 - 4TET O8 143 3.294 4.129 -0.533 - 4TET C76 144 3.264 4.084 -0.667 - 4TET C77 145 3.373 3.902 -0.471 - 4TET C78 146 3.436 3.827 -0.371 - 4TET C79 147 3.489 4.098 -0.096 - 4TET C80 148 3.547 4.220 -0.103 - 4TET C81 149 3.593 4.285 0.010 - 4TET C82 150 3.583 4.223 0.134 - 4TET C83 151 3.524 4.095 0.147 - 4TET C84 152 3.477 4.034 0.029 - 4TET C85 153 3.523 4.020 0.279 - 4TET N4 154 3.632 3.925 0.273 - 4TET C86 155 3.384 3.956 0.301 - 4TET C87 156 3.521 3.667 -0.122 - 4TET C88 157 3.603 3.589 -0.037 - 4TET H58 158 3.868 3.800 0.007 - 4TET H59 159 3.714 3.941 -0.138 - 4TET H60 160 3.357 4.195 -0.299 - 4TET H61 161 3.349 4.037 -0.718 - 4TET H62 162 3.235 4.176 -0.720 - 4TET H63 163 3.183 4.012 -0.663 - 4TET H64 164 3.345 3.857 -0.566 - 4TET H65 165 3.464 3.722 -0.374 - 4TET H66 166 3.562 4.268 -0.199 - 4TET H67 167 3.628 4.386 -0.005 - 4TET H68 168 3.631 4.276 0.216 - 4TET H69 169 3.446 3.930 0.035 - 4TET H70 170 3.540 4.088 0.364 - 4TET H71 171 3.606 3.827 0.259 - 4TET H72 172 3.381 3.902 0.395 - 4TET H73 173 3.354 3.888 0.220 - 4TET H74 174 3.307 4.035 0.302 - 4TET H75 175 3.423 3.634 -0.156 - 4TET H76 176 3.567 3.488 -0.021 - 5CAP C89 177 3.762 2.914 0.861 - 5CAP O9 178 3.841 2.933 0.740 - 5CAP H77 179 3.828 2.929 0.947 - 5CAP H78 180 3.718 2.813 0.860 - 5CAP H79 181 3.678 2.985 0.867 - 6CAP C90 182 3.995 4.059 0.494 - 6CAP C91 183 3.899 4.140 0.404 - 6CAP C92 184 3.977 4.157 0.265 - 6CAP C93 185 3.870 4.274 0.472 - 6CAP O10 186 3.774 4.075 0.380 - 6CAP C94 187 3.761 3.956 0.312 - 6CAP O11 188 3.846 3.874 0.283 - 6CAP H80 189 4.102 4.084 0.483 - 6CAP H81 190 3.985 3.953 0.468 - 6CAP H82 191 3.972 4.079 0.599 - 6CAP H83 192 4.069 4.213 0.279 - 6CAP H84 193 3.920 4.207 0.185 - 6CAP H85 194 4.006 4.058 0.228 - 6CAP H86 195 3.816 4.264 0.567 - 6CAP H87 196 3.962 4.328 0.495 - 6CAP H88 197 3.819 4.338 0.399 - 4.34594 4.34594 4.34594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270000.0 - 197 - 1TET C1 1 3.836 2.805 0.716 - 1TET O1 2 3.719 2.784 0.743 - 1TET C2 3 3.895 2.761 0.591 - 1TET C3 4 4.028 2.798 0.552 - 1TET C4 5 4.084 2.767 0.425 - 1TET C5 6 4.013 2.677 0.335 - 1TET C6 7 4.084 2.615 0.215 - 1TET C7 8 4.152 2.691 0.109 - 1TET C8 9 4.207 2.621 0.002 - 1TET C9 10 4.207 2.479 -0.005 - 1TET O2 11 4.257 2.420 -0.118 - 1TET C10 12 4.274 2.278 -0.124 - 1TET C11 13 4.134 2.410 0.093 - 1TET C12 14 4.075 2.480 0.198 - 1TET C13 15 4.153 2.837 0.113 - 1TET C14 16 4.277 2.910 0.097 - 1TET C15 17 4.272 3.053 0.101 - 1TET C16 18 4.152 3.126 0.113 - 1TET C17 19 4.031 3.054 0.134 - 1TET C18 20 4.040 2.916 0.131 - 1TET C19 21 3.900 3.123 0.149 - 1TET N1 22 3.874 3.204 0.031 - 1TET C20 23 3.894 3.208 0.286 - 1TET C21 24 3.879 2.641 0.374 - 1TET C22 25 3.831 2.679 0.494 - 1TET H1 26 4.091 2.849 0.624 - 1TET H2 27 4.189 2.790 0.413 - 1TET H3 28 4.242 2.674 -0.087 - 1TET H4 29 4.338 2.253 -0.208 - 1TET H5 30 4.174 2.242 -0.150 - 1TET H6 31 4.318 2.239 -0.031 - 1TET H7 32 4.133 2.302 0.089 - 1TET H8 33 4.028 2.418 0.273 - 1TET H9 34 4.373 2.863 0.088 - 1TET H10 35 4.368 3.104 0.096 - 1TET H11 36 4.146 3.234 0.125 - 1TET H12 37 3.949 2.863 0.157 - 1TET H13 38 3.819 3.052 0.169 - 1TET H14 39 3.846 3.302 0.047 - 1TET H15 40 3.958 3.297 0.287 - 1TET H16 41 3.915 3.141 0.370 - 1TET H17 42 3.794 3.250 0.293 - 1TET H18 43 3.828 2.568 0.313 - 1TET H19 44 3.738 2.638 0.532 - 2TET C23 45 3.817 3.151 -0.079 - 2TET O3 46 3.802 3.030 -0.095 - 2TET C24 47 3.772 3.233 -0.188 - 2TET C25 48 3.814 3.368 -0.192 - 2TET C26 49 3.768 3.450 -0.301 - 2TET C27 50 3.689 3.393 -0.402 - 2TET C28 51 3.654 3.481 -0.519 - 2TET C29 52 3.738 3.567 -0.592 - 2TET C30 53 3.679 3.645 -0.694 - 2TET C31 54 3.537 3.647 -0.718 - 2TET O4 55 3.493 3.706 -0.837 - 2TET C32 56 3.401 3.620 -0.909 - 2TET C33 57 3.449 3.574 -0.633 - 2TET C34 58 3.511 3.489 -0.540 - 2TET C35 59 3.882 3.561 -0.582 - 2TET C36 60 3.942 3.438 -0.572 - 2TET C37 61 4.079 3.430 -0.572 - 2TET C38 62 4.156 3.545 -0.593 - 2TET C39 63 4.097 3.676 -0.598 - 2TET C40 64 3.958 3.681 -0.585 - 2TET C41 65 4.185 3.804 -0.615 - 2TET N2 66 4.182 3.885 -0.488 - 2TET C42 67 4.131 3.892 -0.733 - 2TET C43 68 3.651 3.261 -0.397 - 2TET C44 69 3.691 3.183 -0.292 - 2TET H20 70 3.885 3.414 -0.125 - 2TET H21 71 3.811 3.549 -0.301 - 2TET H22 72 3.742 3.701 -0.760 - 2TET H23 73 3.454 3.527 -0.936 - 2TET H24 74 3.370 3.669 -1.002 - 2TET H25 75 3.314 3.591 -0.851 - 2TET H26 76 3.341 3.585 -0.638 - 2TET H27 77 3.448 3.427 -0.476 - 2TET H28 78 3.879 3.350 -0.562 - 2TET H29 79 4.131 3.334 -0.569 - 2TET H30 80 4.265 3.534 -0.592 - 2TET H31 81 3.905 3.776 -0.595 - 2TET H32 82 4.287 3.785 -0.649 - 2TET H33 83 4.096 3.907 -0.439 - 2TET H34 84 4.029 3.928 -0.713 - 2TET H35 85 4.125 3.829 -0.821 - 2TET H36 86 4.199 3.975 -0.750 - 2TET H37 87 3.588 3.215 -0.473 - 2TET H38 88 3.651 3.082 -0.287 - 3TET C45 89 4.290 3.957 -0.445 - 3TET O5 90 4.386 3.974 -0.520 - 3TET C46 91 4.289 4.011 -0.305 - 3TET C47 92 4.191 3.976 -0.207 - 3TET C48 93 4.211 4.017 -0.076 - 3TET C49 94 4.322 4.101 -0.038 - 3TET C50 95 4.330 4.145 0.103 - 3TET C51 96 4.309 4.054 0.211 - 3TET C52 97 4.317 4.106 0.344 - 3TET C53 98 4.339 4.243 0.368 - 3TET O6 99 4.362 4.309 0.485 - 3TET C54 100 4.324 4.238 0.603 - 3TET C55 101 4.351 4.320 0.254 - 3TET C56 102 4.354 4.280 0.122 - 3TET C57 103 4.285 3.908 0.190 - 3TET C58 104 4.367 3.826 0.114 - 3TET C59 105 4.335 3.691 0.096 - 3TET C60 106 4.215 3.638 0.151 - 3TET C61 107 4.139 3.714 0.240 - 3TET C62 108 4.179 3.848 0.258 - 3TET C63 109 3.998 3.664 0.293 - 3TET N3 110 3.900 3.713 0.197 - 3TET C64 111 3.972 3.703 0.432 - 3TET C65 112 4.425 4.121 -0.130 - 3TET C66 113 4.402 4.077 -0.259 - 3TET H39 114 4.111 3.906 -0.230 - 3TET H40 115 4.131 3.993 -0.006 - 3TET H41 116 4.301 4.035 0.425 - 3TET H42 117 4.286 4.306 0.681 - 3TET H43 118 4.411 4.184 0.640 - 3TET H44 119 4.234 4.178 0.587 - 3TET H45 120 4.374 4.425 0.266 - 3TET H46 121 4.369 4.350 0.040 - 3TET H47 122 4.449 3.872 0.058 - 3TET H48 123 4.403 3.638 0.031 - 3TET H49 124 4.181 3.539 0.121 - 3TET H50 125 4.118 3.920 0.311 - 3TET H51 126 3.991 3.556 0.300 - 3TET H52 127 3.891 3.815 0.194 - 3TET H53 128 3.884 3.652 0.472 - 3TET H54 129 3.948 3.811 0.440 - 3TET H55 130 4.059 3.683 0.496 - 3TET H56 131 4.521 4.163 -0.104 - 3TET H57 132 4.481 4.105 -0.326 - 4TET C67 133 3.821 3.634 0.115 - 4TET O7 134 3.813 3.516 0.138 - 4TET C68 135 3.738 3.704 0.016 - 4TET C69 136 3.626 3.641 -0.040 - 4TET C70 137 3.539 3.699 -0.128 - 4TET C71 138 3.568 3.835 -0.171 - 4TET C72 139 3.480 3.901 -0.266 - 4TET C73 140 3.444 4.040 -0.257 - 4TET C74 141 3.370 4.097 -0.359 - 4TET C75 142 3.317 4.027 -0.471 - 4TET O8 143 3.250 4.080 -0.574 - 4TET C76 144 3.240 4.226 -0.578 - 4TET C77 145 3.350 3.887 -0.475 - 4TET C78 146 3.429 3.825 -0.375 - 4TET C79 147 3.470 4.133 -0.146 - 4TET C80 148 3.497 4.272 -0.157 - 4TET C81 149 3.525 4.355 -0.048 - 4TET C82 150 3.519 4.299 0.079 - 4TET C83 151 3.487 4.165 0.100 - 4TET C84 152 3.458 4.084 -0.011 - 4TET C85 153 3.500 4.103 0.239 - 4TET N4 154 3.619 4.020 0.239 - 4TET C86 155 3.374 4.023 0.293 - 4TET C87 156 3.684 3.896 -0.126 - 4TET C88 157 3.766 3.837 -0.035 - 4TET H58 158 3.601 3.538 -0.014 - 4TET H59 159 3.446 3.647 -0.149 - 4TET H60 160 3.339 4.200 -0.352 - 4TET H61 161 3.156 4.264 -0.518 - 4TET H62 162 3.222 4.259 -0.682 - 4TET H63 163 3.329 4.278 -0.542 - 4TET H64 164 3.313 3.830 -0.561 - 4TET H65 165 3.461 3.721 -0.386 - 4TET H66 166 3.501 4.321 -0.253 - 4TET H67 167 3.551 4.458 -0.071 - 4TET H68 168 3.550 4.351 0.169 - 4TET H69 169 3.434 3.980 0.010 - 4TET H70 170 3.507 4.185 0.312 - 4TET H71 171 3.618 3.921 0.210 - 4TET H72 172 3.290 4.092 0.303 - 4TET H73 173 3.402 3.979 0.389 - 4TET H74 174 3.347 3.942 0.226 - 4TET H75 175 3.695 3.997 -0.166 - 4TET H76 176 3.856 3.883 0.006 - 5CAP C89 177 3.858 2.928 0.915 - 5CAP O9 178 3.917 2.878 0.796 - 5CAP H77 179 3.938 2.977 0.974 - 5CAP H78 180 3.812 2.843 0.965 - 5CAP H79 181 3.778 2.997 0.889 - 6CAP C90 182 3.969 4.246 0.374 - 6CAP C91 183 3.882 4.278 0.256 - 6CAP C92 184 3.955 4.264 0.120 - 6CAP C93 185 3.836 4.423 0.269 - 6CAP O10 186 3.757 4.206 0.259 - 6CAP C94 187 3.744 4.073 0.246 - 6CAP O11 188 3.831 3.989 0.224 - 6CAP H80 189 4.013 4.146 0.364 - 6CAP H81 190 3.917 4.248 0.471 - 6CAP H82 191 4.045 4.324 0.373 - 6CAP H83 192 3.888 4.310 0.048 - 6CAP H84 193 3.989 4.163 0.097 - 6CAP H85 194 4.045 4.327 0.117 - 6CAP H86 195 3.919 4.489 0.296 - 6CAP H87 196 3.784 4.463 0.182 - 6CAP H88 197 3.769 4.442 0.353 - 4.36310 4.36310 4.36310 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272000.0 - 197 - 1TET C1 1 4.113 3.222 0.595 - 1TET O1 2 4.169 3.331 0.606 - 1TET C2 3 4.152 3.151 0.478 - 1TET C3 4 4.105 3.021 0.454 - 1TET C4 5 4.151 2.955 0.341 - 1TET C5 6 4.217 3.027 0.233 - 1TET C6 7 4.249 2.949 0.109 - 1TET C7 8 4.154 2.877 0.029 - 1TET C8 9 4.195 2.802 -0.084 - 1TET C9 10 4.331 2.800 -0.119 - 1TET O2 11 4.385 2.739 -0.233 - 1TET C10 12 4.297 2.661 -0.309 - 1TET C11 13 4.426 2.873 -0.043 - 1TET C12 14 4.387 2.946 0.070 - 1TET C13 15 4.012 2.871 0.066 - 1TET C14 16 3.941 2.744 0.058 - 1TET C15 17 3.809 2.734 0.091 - 1TET C16 18 3.738 2.847 0.132 - 1TET C17 19 3.798 2.973 0.142 - 1TET C18 20 3.940 2.986 0.109 - 1TET C19 21 3.711 3.093 0.171 - 1TET N1 22 3.710 3.177 0.050 - 1TET C20 23 3.770 3.188 0.290 - 1TET C21 24 4.252 3.158 0.253 - 1TET C22 25 4.224 3.216 0.376 - 1TET H1 26 4.041 2.967 0.524 - 1TET H2 27 4.129 2.849 0.330 - 1TET H3 28 4.126 2.757 -0.154 - 1TET H4 29 4.248 2.582 -0.251 - 1TET H5 30 4.356 2.617 -0.391 - 1TET H6 31 4.216 2.721 -0.353 - 1TET H7 32 4.533 2.872 -0.062 - 1TET H8 33 4.457 3.008 0.125 - 1TET H9 34 4.004 2.658 0.034 - 1TET H10 35 3.756 2.639 0.094 - 1TET H11 36 3.637 2.829 0.171 - 1TET H12 37 3.996 3.079 0.125 - 1TET H13 38 3.610 3.064 0.202 - 1TET H14 39 3.733 3.275 0.062 - 1TET H15 40 3.795 3.129 0.377 - 1TET H16 41 3.694 3.262 0.319 - 1TET H17 42 3.857 3.248 0.259 - 1TET H18 43 4.307 3.213 0.176 - 1TET H19 44 4.263 3.315 0.393 - 2TET C23 45 3.626 3.159 -0.051 - 2TET O3 46 3.561 3.054 -0.055 - 2TET C24 47 3.626 3.252 -0.173 - 2TET C25 48 3.727 3.352 -0.194 - 2TET C26 49 3.724 3.429 -0.307 - 2TET C27 50 3.622 3.413 -0.409 - 2TET C28 51 3.634 3.490 -0.535 - 2TET C29 52 3.753 3.504 -0.612 - 2TET C30 53 3.742 3.569 -0.736 - 2TET C31 54 3.614 3.599 -0.795 - 2TET O4 55 3.613 3.641 -0.924 - 2TET C32 56 3.502 3.625 -1.004 - 2TET C33 57 3.499 3.592 -0.714 - 2TET C34 58 3.511 3.535 -0.587 - 2TET C35 59 3.887 3.457 -0.584 - 2TET C36 60 3.913 3.315 -0.583 - 2TET C37 61 4.047 3.275 -0.567 - 2TET C38 62 4.146 3.364 -0.543 - 2TET C39 63 4.124 3.504 -0.538 - 2TET C40 64 3.994 3.551 -0.552 - 2TET C41 65 4.251 3.590 -0.551 - 2TET N2 66 4.251 3.696 -0.456 - 2TET C42 67 4.257 3.652 -0.697 - 2TET C43 68 3.516 3.330 -0.380 - 2TET C44 69 3.512 3.253 -0.257 - 2TET H20 70 3.806 3.360 -0.120 - 2TET H21 71 3.801 3.506 -0.311 - 2TET H22 72 3.832 3.594 -0.790 - 2TET H23 73 3.418 3.684 -0.966 - 2TET H24 74 3.455 3.527 -0.995 - 2TET H25 75 3.529 3.650 -1.107 - 2TET H26 76 3.407 3.630 -0.756 - 2TET H27 77 3.420 3.534 -0.528 - 2TET H28 78 3.834 3.242 -0.597 - 2TET H29 79 4.084 3.173 -0.554 - 2TET H30 80 4.245 3.325 -0.522 - 2TET H31 81 3.969 3.657 -0.560 - 2TET H32 82 4.336 3.524 -0.534 - 2TET H33 83 4.164 3.703 -0.403 - 2TET H34 84 4.176 3.723 -0.710 - 2TET H35 85 4.248 3.587 -0.786 - 2TET H36 86 4.351 3.704 -0.712 - 2TET H37 87 3.431 3.327 -0.447 - 2TET H38 88 3.433 3.182 -0.241 - 3TET C45 89 4.371 3.734 -0.393 - 3TET O5 90 4.478 3.710 -0.444 - 3TET C46 91 4.375 3.797 -0.265 - 3TET C47 92 4.254 3.816 -0.189 - 3TET C48 93 4.259 3.878 -0.064 - 3TET C49 94 4.377 3.923 -0.008 - 3TET C50 95 4.369 3.989 0.125 - 3TET C51 96 4.298 3.930 0.240 - 3TET C52 97 4.289 4.005 0.360 - 3TET C53 98 4.350 4.132 0.375 - 3TET O6 99 4.332 4.194 0.497 - 3TET C54 100 4.385 4.326 0.520 - 3TET C55 101 4.425 4.182 0.268 - 3TET C56 102 4.434 4.108 0.147 - 3TET C57 103 4.251 3.793 0.237 - 3TET C58 104 4.342 3.691 0.197 - 3TET C59 105 4.288 3.555 0.184 - 3TET C60 106 4.158 3.531 0.224 - 3TET C61 107 4.068 3.633 0.259 - 3TET C62 108 4.119 3.762 0.273 - 3TET C63 109 3.924 3.601 0.280 - 3TET N3 110 3.839 3.668 0.180 - 3TET C64 111 3.879 3.639 0.417 - 3TET C65 112 4.490 3.921 -0.089 - 3TET C66 113 4.490 3.863 -0.216 - 3TET H39 114 4.162 3.774 -0.228 - 3TET H40 115 4.163 3.885 -0.013 - 3TET H41 116 4.229 3.971 0.444 - 3TET H42 117 4.328 4.391 0.453 - 3TET H43 118 4.494 4.326 0.507 - 3TET H44 119 4.365 4.355 0.623 - 3TET H45 120 4.483 4.273 0.274 - 3TET H46 121 4.503 4.146 0.073 - 3TET H47 122 4.444 3.724 0.184 - 3TET H48 123 4.345 3.474 0.142 - 3TET H49 124 4.126 3.427 0.223 - 3TET H50 125 4.060 3.848 0.305 - 3TET H51 126 3.901 3.494 0.285 - 3TET H52 127 3.841 3.769 0.179 - 3TET H53 128 3.943 3.605 0.499 - 3TET H54 129 3.775 3.607 0.427 - 3TET H55 130 3.879 3.748 0.408 - 3TET H56 131 4.582 3.968 -0.057 - 3TET H57 132 4.586 3.871 -0.267 - 4TET C67 133 3.766 3.600 0.088 - 4TET O7 134 3.741 3.481 0.109 - 4TET C68 135 3.698 3.681 -0.015 - 4TET C69 136 3.755 3.808 -0.050 - 4TET C70 137 3.689 3.889 -0.142 - 4TET C71 138 3.570 3.842 -0.202 - 4TET C72 139 3.493 3.929 -0.296 - 4TET C73 140 3.451 4.060 -0.266 - 4TET C74 141 3.372 4.126 -0.359 - 4TET C75 142 3.334 4.072 -0.482 - 4TET O8 143 3.249 4.137 -0.569 - 4TET C76 144 3.211 4.271 -0.537 - 4TET C77 145 3.379 3.949 -0.516 - 4TET C78 146 3.457 3.877 -0.425 - 4TET C79 147 3.480 4.133 -0.144 - 4TET C80 148 3.527 4.265 -0.151 - 4TET C81 149 3.538 4.335 -0.034 - 4TET C82 150 3.529 4.269 0.085 - 4TET C83 151 3.494 4.139 0.106 - 4TET C84 152 3.465 4.074 -0.016 - 4TET C85 153 3.487 4.079 0.237 - 4TET N4 154 3.596 3.985 0.236 - 4TET C86 155 3.360 4.014 0.269 - 4TET C87 156 3.512 3.719 -0.169 - 4TET C88 157 3.580 3.643 -0.072 - 4TET H58 158 3.845 3.848 -0.005 - 4TET H59 159 3.727 3.981 -0.186 - 4TET H60 160 3.338 4.225 -0.334 - 4TET H61 161 3.148 4.309 -0.619 - 4TET H62 162 3.299 4.333 -0.524 - 4TET H63 163 3.144 4.285 -0.451 - 4TET H64 164 3.354 3.911 -0.614 - 4TET H65 165 3.486 3.775 -0.446 - 4TET H66 166 3.542 4.319 -0.244 - 4TET H67 167 3.558 4.442 -0.030 - 4TET H68 168 3.553 4.323 0.178 - 4TET H69 169 3.438 3.969 -0.023 - 4TET H70 170 3.506 4.157 0.312 - 4TET H71 171 3.617 3.960 0.140 - 4TET H72 172 3.369 3.957 0.361 - 4TET H73 173 3.321 3.949 0.189 - 4TET H74 174 3.279 4.084 0.291 - 4TET H75 175 3.417 3.688 -0.212 - 4TET H76 176 3.535 3.548 -0.045 - 5CAP C89 177 3.988 3.262 0.795 - 5CAP O9 178 4.017 3.185 0.677 - 5CAP H77 179 4.037 3.361 0.796 - 5CAP H78 180 4.018 3.214 0.888 - 5CAP H79 181 3.881 3.279 0.791 - 6CAP C90 182 3.840 4.034 0.601 - 6CAP C91 183 3.805 4.143 0.496 - 6CAP C92 184 3.933 4.193 0.415 - 6CAP C93 185 3.755 4.263 0.569 - 6CAP O10 186 3.688 4.088 0.422 - 6CAP C94 187 3.707 4.011 0.312 - 6CAP O11 188 3.803 3.944 0.281 - 6CAP H80 189 3.882 3.951 0.543 - 6CAP H81 190 3.748 4.003 0.652 - 6CAP H82 191 3.914 4.060 0.678 - 6CAP H83 192 3.989 4.117 0.359 - 6CAP H84 193 4.009 4.234 0.483 - 6CAP H85 194 3.895 4.273 0.349 - 6CAP H86 195 3.730 4.346 0.502 - 6CAP H87 196 3.682 4.230 0.642 - 6CAP H88 197 3.835 4.300 0.635 - 4.35364 4.35364 4.35364 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276000.0 - 197 - 1TET C1 1 4.006 2.490 -0.035 - 1TET O1 2 4.071 2.389 -0.036 - 1TET C2 3 4.067 2.613 0.018 - 1TET C3 4 3.994 2.737 0.020 - 1TET C4 5 4.054 2.852 0.071 - 1TET C5 6 4.177 2.851 0.133 - 1TET C6 7 4.237 2.960 0.215 - 1TET C7 8 4.157 3.035 0.305 - 1TET C8 9 4.213 3.143 0.375 - 1TET C9 10 4.339 3.187 0.354 - 1TET O2 11 4.393 3.291 0.433 - 1TET C10 12 4.527 3.282 0.477 - 1TET C11 13 4.415 3.117 0.263 - 1TET C12 14 4.366 3.000 0.196 - 1TET C13 15 4.013 2.999 0.324 - 1TET C14 16 3.969 2.875 0.370 - 1TET C15 17 3.831 2.843 0.370 - 1TET C16 18 3.734 2.942 0.338 - 1TET C17 19 3.772 3.067 0.300 - 1TET C18 20 3.914 3.098 0.294 - 1TET C19 21 3.672 3.169 0.263 - 1TET N1 22 3.687 3.203 0.123 - 1TET C20 23 3.681 3.296 0.352 - 1TET C21 24 4.252 2.729 0.130 - 1TET C22 25 4.200 2.614 0.069 - 1TET H1 26 3.893 2.745 -0.020 - 1TET H2 27 4.000 2.946 0.067 - 1TET H3 28 4.142 3.193 0.440 - 1TET H4 29 4.529 3.199 0.548 - 1TET H5 30 4.547 3.370 0.539 - 1TET H6 31 4.602 3.274 0.398 - 1TET H7 32 4.516 3.150 0.240 - 1TET H8 33 4.431 2.952 0.123 - 1TET H9 34 4.044 2.798 0.385 - 1TET H10 35 3.803 2.742 0.402 - 1TET H11 36 3.630 2.911 0.345 - 1TET H12 37 3.940 3.201 0.273 - 1TET H13 38 3.572 3.128 0.278 - 1TET H14 39 3.742 3.286 0.103 - 1TET H15 40 3.626 3.374 0.298 - 1TET H16 41 3.782 3.339 0.366 - 1TET H17 42 3.629 3.283 0.447 - 1TET H18 43 4.347 2.720 0.182 - 1TET H19 44 4.258 2.522 0.067 - 2TET C23 45 3.612 3.151 0.020 - 2TET O3 46 3.536 3.059 0.040 - 2TET C24 47 3.598 3.234 -0.105 - 2TET C25 48 3.683 3.343 -0.132 - 2TET C26 49 3.675 3.425 -0.245 - 2TET C27 50 3.567 3.406 -0.335 - 2TET C28 51 3.543 3.492 -0.453 - 2TET C29 52 3.649 3.520 -0.543 - 2TET C30 53 3.621 3.610 -0.651 - 2TET C31 54 3.495 3.668 -0.677 - 2TET O4 55 3.484 3.744 -0.789 - 2TET C32 56 3.357 3.759 -0.855 - 2TET C33 57 3.389 3.623 -0.598 - 2TET C34 58 3.415 3.540 -0.485 - 2TET C35 59 3.778 3.461 -0.542 - 2TET C36 60 3.795 3.322 -0.561 - 2TET C37 61 3.928 3.276 -0.563 - 2TET C38 62 4.041 3.354 -0.567 - 2TET C39 63 4.019 3.492 -0.558 - 2TET C40 64 3.889 3.547 -0.544 - 2TET C41 65 4.148 3.589 -0.569 - 2TET N2 66 4.169 3.644 -0.437 - 2TET C42 67 4.115 3.697 -0.672 - 2TET C43 68 3.486 3.289 -0.314 - 2TET C44 69 3.497 3.212 -0.201 - 2TET H20 70 3.766 3.360 -0.064 - 2TET H21 71 3.744 3.505 -0.268 - 2TET H22 72 3.695 3.641 -0.724 - 2TET H23 73 3.302 3.665 -0.865 - 2TET H24 74 3.367 3.807 -0.954 - 2TET H25 75 3.293 3.829 -0.802 - 2TET H26 76 3.285 3.648 -0.618 - 2TET H27 77 3.330 3.513 -0.422 - 2TET H28 78 3.712 3.254 -0.573 - 2TET H29 79 3.937 3.167 -0.565 - 2TET H30 80 4.138 3.309 -0.585 - 2TET H31 81 3.875 3.654 -0.530 - 2TET H32 82 4.236 3.535 -0.606 - 2TET H33 83 4.095 3.637 -0.367 - 2TET H34 84 4.018 3.747 -0.654 - 2TET H35 85 4.109 3.649 -0.769 - 2TET H36 86 4.186 3.780 -0.677 - 2TET H37 87 3.405 3.277 -0.386 - 2TET H38 88 3.433 3.126 -0.186 - 3TET C45 89 4.277 3.721 -0.411 - 3TET O5 90 4.363 3.732 -0.496 - 3TET C46 91 4.297 3.778 -0.278 - 3TET C47 92 4.202 3.772 -0.177 - 3TET C48 93 4.225 3.844 -0.064 - 3TET C49 94 4.345 3.915 -0.040 - 3TET C50 95 4.372 3.989 0.087 - 3TET C51 96 4.344 3.932 0.209 - 3TET C52 97 4.357 4.007 0.332 - 3TET C53 98 4.405 4.137 0.332 - 3TET O6 99 4.401 4.200 0.459 - 3TET C54 100 4.435 4.336 0.469 - 3TET C55 101 4.440 4.190 0.206 - 3TET C56 102 4.430 4.112 0.089 - 3TET C57 103 4.299 3.792 0.226 - 3TET C58 104 4.386 3.683 0.192 - 3TET C59 105 4.346 3.546 0.209 - 3TET C60 106 4.213 3.525 0.252 - 3TET C61 107 4.123 3.633 0.280 - 3TET C62 108 4.168 3.762 0.262 - 3TET C63 109 3.978 3.608 0.317 - 3TET N3 110 3.889 3.690 0.231 - 3TET C64 111 3.960 3.656 0.465 - 3TET C65 112 4.445 3.925 -0.138 - 3TET C66 113 4.418 3.845 -0.250 - 3TET H39 114 4.113 3.712 -0.190 - 3TET H40 115 4.147 3.830 0.011 - 3TET H41 116 4.329 3.963 0.428 - 3TET H42 117 4.371 4.400 0.406 - 3TET H43 118 4.542 4.351 0.450 - 3TET H44 119 4.417 4.368 0.572 - 3TET H45 120 4.485 4.288 0.201 - 3TET H46 121 4.461 4.157 -0.006 - 3TET H47 122 4.484 3.714 0.161 - 3TET H48 123 4.420 3.467 0.192 - 3TET H49 124 4.179 3.425 0.272 - 3TET H50 125 4.099 3.845 0.277 - 3TET H51 126 3.963 3.500 0.313 - 3TET H52 127 3.887 3.789 0.253 - 3TET H53 128 4.022 3.609 0.543 - 3TET H54 129 3.858 3.645 0.508 - 3TET H55 130 3.981 3.763 0.462 - 3TET H56 131 4.542 3.970 -0.121 - 3TET H57 132 4.492 3.841 -0.329 - 4TET C67 133 3.815 3.636 0.128 - 4TET O7 134 3.813 3.514 0.121 - 4TET C68 135 3.753 3.725 0.037 - 4TET C69 136 3.636 3.687 -0.031 - 4TET C70 137 3.572 3.762 -0.124 - 4TET C71 138 3.621 3.895 -0.149 - 4TET C72 139 3.544 3.979 -0.255 - 4TET C73 140 3.517 4.115 -0.240 - 4TET C74 141 3.452 4.176 -0.355 - 4TET C75 142 3.404 4.108 -0.467 - 4TET O8 143 3.337 4.184 -0.560 - 4TET C76 144 3.281 4.110 -0.670 - 4TET C77 145 3.442 3.971 -0.475 - 4TET C78 146 3.502 3.909 -0.368 - 4TET C79 147 3.538 4.187 -0.118 - 4TET C80 148 3.577 4.324 -0.129 - 4TET C81 149 3.590 4.407 -0.015 - 4TET C82 150 3.553 4.360 0.110 - 4TET C83 151 3.523 4.220 0.123 - 4TET C84 152 3.508 4.138 0.008 - 4TET C85 153 3.514 4.165 0.263 - 4TET N4 154 3.609 4.051 0.275 - 4TET C86 155 3.373 4.105 0.289 - 4TET C87 156 3.731 3.935 -0.083 - 4TET C88 157 3.797 3.854 0.006 - 4TET H58 158 3.595 3.588 -0.016 - 4TET H59 159 3.483 3.713 -0.163 - 4TET H60 160 3.428 4.282 -0.355 - 4TET H61 161 3.222 4.179 -0.731 - 4TET H62 162 3.222 4.027 -0.630 - 4TET H63 163 3.358 4.073 -0.739 - 4TET H64 164 3.426 3.906 -0.562 - 4TET H65 165 3.528 3.804 -0.368 - 4TET H66 166 3.605 4.361 -0.227 - 4TET H67 167 3.617 4.511 -0.025 - 4TET H68 168 3.564 4.417 0.201 - 4TET H69 169 3.474 4.035 0.018 - 4TET H70 170 3.529 4.245 0.337 - 4TET H71 171 3.576 3.954 0.284 - 4TET H72 172 3.333 4.047 0.205 - 4TET H73 173 3.303 4.189 0.300 - 4TET H74 174 3.381 4.043 0.377 - 4TET H75 175 3.777 4.033 -0.096 - 4TET H76 176 3.892 3.891 0.044 - 5CAP C89 177 3.822 2.389 -0.145 - 5CAP O9 178 3.889 2.509 -0.105 - 5CAP H77 179 3.713 2.398 -0.156 - 5CAP H78 180 3.831 2.304 -0.077 - 5CAP H79 181 3.863 2.361 -0.242 - 6CAP C90 182 4.027 4.144 0.387 - 6CAP C91 183 3.944 4.201 0.275 - 6CAP C92 184 4.003 4.145 0.141 - 6CAP C93 185 3.979 4.353 0.278 - 6CAP O10 186 3.805 4.189 0.295 - 6CAP C94 187 3.746 4.060 0.299 - 6CAP O11 188 3.804 3.956 0.326 - 6CAP H80 189 4.011 4.197 0.482 - 6CAP H81 190 4.133 4.157 0.368 - 6CAP H82 191 4.008 4.037 0.405 - 6CAP H83 192 4.098 4.195 0.122 - 6CAP H84 193 3.933 4.159 0.056 - 6CAP H85 194 4.016 4.037 0.147 - 6CAP H86 195 4.085 4.380 0.290 - 6CAP H87 196 3.944 4.406 0.189 - 6CAP H88 197 3.925 4.395 0.363 - 4.35306 4.35306 4.35306 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278000.0 - 197 - 1TET C1 1 3.731 2.855 0.631 - 1TET O1 2 3.653 2.773 0.676 - 1TET C2 3 3.845 2.818 0.548 - 1TET C3 4 3.951 2.905 0.511 - 1TET C4 5 4.054 2.871 0.432 - 1TET C5 6 4.064 2.741 0.381 - 1TET C6 7 4.172 2.687 0.292 - 1TET C7 8 4.220 2.745 0.174 - 1TET C8 9 4.318 2.678 0.104 - 1TET C9 10 4.374 2.552 0.141 - 1TET O2 11 4.466 2.495 0.057 - 1TET C10 12 4.527 2.375 0.098 - 1TET C11 13 4.325 2.495 0.257 - 1TET C12 14 4.221 2.557 0.332 - 1TET C13 15 4.187 2.881 0.135 - 1TET C14 16 4.287 2.974 0.128 - 1TET C15 17 4.268 3.109 0.090 - 1TET C16 18 4.129 3.149 0.070 - 1TET C17 19 4.019 3.060 0.083 - 1TET C18 20 4.053 2.930 0.120 - 1TET C19 21 3.874 3.099 0.091 - 1TET N1 22 3.832 3.181 -0.019 - 1TET C20 23 3.848 3.175 0.221 - 1TET C21 24 3.960 2.650 0.416 - 1TET C22 25 3.855 2.691 0.500 - 1TET H1 26 3.947 3.006 0.549 - 1TET H2 27 4.125 2.946 0.398 - 1TET H3 28 4.353 2.704 0.004 - 1TET H4 29 4.616 2.359 0.035 - 1TET H5 30 4.459 2.290 0.100 - 1TET H6 31 4.560 2.391 0.201 - 1TET H7 32 4.362 2.402 0.298 - 1TET H8 33 4.193 2.513 0.427 - 1TET H9 34 4.389 2.941 0.142 - 1TET H10 35 4.352 3.175 0.074 - 1TET H11 36 4.104 3.248 0.034 - 1TET H12 37 3.978 2.855 0.145 - 1TET H13 38 3.806 3.013 0.097 - 1TET H14 39 3.851 3.280 -0.005 - 1TET H15 40 3.924 3.253 0.228 - 1TET H16 41 3.849 3.112 0.309 - 1TET H17 42 3.753 3.229 0.220 - 1TET H18 43 3.970 2.550 0.375 - 1TET H19 44 3.778 2.621 0.528 - 2TET C23 45 3.750 3.143 -0.128 - 2TET O3 46 3.713 3.028 -0.138 - 2TET C24 47 3.715 3.237 -0.229 - 2TET C25 48 3.591 3.220 -0.296 - 2TET C26 49 3.550 3.316 -0.390 - 2TET C27 50 3.624 3.428 -0.416 - 2TET C28 51 3.570 3.522 -0.516 - 2TET C29 52 3.645 3.571 -0.625 - 2TET C30 53 3.590 3.666 -0.712 - 2TET C31 54 3.458 3.709 -0.699 - 2TET O4 55 3.412 3.800 -0.790 - 2TET C32 56 3.301 3.887 -0.747 - 2TET C33 57 3.378 3.648 -0.597 - 2TET C34 58 3.435 3.557 -0.512 - 2TET C35 59 3.779 3.528 -0.645 - 2TET C36 60 3.818 3.397 -0.655 - 2TET C37 61 3.956 3.365 -0.671 - 2TET C38 62 4.050 3.473 -0.688 - 2TET C39 63 4.015 3.602 -0.679 - 2TET C40 64 3.874 3.630 -0.653 - 2TET C41 65 4.115 3.719 -0.688 - 2TET N2 66 4.116 3.790 -0.557 - 2TET C42 67 4.079 3.810 -0.802 - 2TET C43 68 3.747 3.447 -0.349 - 2TET C44 69 3.792 3.352 -0.256 - 2TET H20 70 3.531 3.132 -0.277 - 2TET H21 71 3.456 3.301 -0.442 - 2TET H22 72 3.648 3.712 -0.792 - 2TET H23 73 3.209 3.827 -0.752 - 2TET H24 74 3.277 3.965 -0.820 - 2TET H25 75 3.318 3.924 -0.647 - 2TET H26 76 3.274 3.675 -0.590 - 2TET H27 77 3.375 3.508 -0.437 - 2TET H28 78 3.745 3.320 -0.632 - 2TET H29 79 3.978 3.259 -0.679 - 2TET H30 80 4.154 3.457 -0.715 - 2TET H31 81 3.845 3.734 -0.640 - 2TET H32 82 4.213 3.677 -0.707 - 2TET H33 83 4.053 3.746 -0.490 - 2TET H34 84 3.977 3.852 -0.797 - 2TET H35 85 4.086 3.760 -0.899 - 2TET H36 86 4.153 3.889 -0.814 - 2TET H37 87 3.807 3.536 -0.360 - 2TET H38 88 3.879 3.381 -0.199 - 3TET C45 89 4.224 3.869 -0.519 - 3TET O5 90 4.310 3.897 -0.604 - 3TET C46 91 4.232 3.935 -0.388 - 3TET C47 92 4.329 4.037 -0.374 - 3TET C48 93 4.357 4.087 -0.245 - 3TET C49 94 4.281 4.042 -0.131 - 3TET C50 95 4.313 4.094 0.007 - 3TET C51 96 4.304 4.013 0.125 - 3TET C52 97 4.310 4.083 0.244 - 3TET C53 98 4.321 4.219 0.262 - 3TET O6 99 4.318 4.268 0.392 - 3TET C54 100 4.324 4.412 0.420 - 3TET C55 101 4.335 4.299 0.145 - 3TET C56 102 4.334 4.236 0.021 - 3TET C57 103 4.287 3.863 0.129 - 3TET C58 104 4.384 3.772 0.079 - 3TET C59 105 4.375 3.626 0.092 - 3TET C60 106 4.258 3.577 0.153 - 3TET C61 107 4.155 3.662 0.204 - 3TET C62 108 4.177 3.802 0.199 - 3TET C63 109 4.025 3.609 0.269 - 3TET N3 110 3.919 3.672 0.193 - 3TET C64 111 4.009 3.652 0.419 - 3TET C65 112 4.185 3.946 -0.152 - 3TET C66 113 4.157 3.887 -0.277 - 3TET H39 114 4.392 4.072 -0.456 - 3TET H40 115 4.440 4.156 -0.230 - 3TET H41 116 4.301 4.028 0.339 - 3TET H42 117 4.295 4.432 0.523 - 3TET H43 118 4.258 4.469 0.355 - 3TET H44 119 4.430 4.438 0.409 - 3TET H45 120 4.348 4.406 0.138 - 3TET H46 121 4.337 4.287 -0.075 - 3TET H47 122 4.469 3.810 0.024 - 3TET H48 123 4.457 3.564 0.058 - 3TET H49 124 4.239 3.470 0.154 - 3TET H50 125 4.111 3.875 0.244 - 3TET H51 126 4.028 3.500 0.268 - 3TET H52 127 3.889 3.767 0.214 - 3TET H53 128 4.089 3.611 0.482 - 3TET H54 129 3.917 3.610 0.459 - 3TET H55 130 4.005 3.761 0.426 - 3TET H56 131 4.125 3.923 -0.065 - 3TET H57 132 4.088 3.804 -0.289 - 4TET C67 133 3.866 3.608 0.079 - 4TET O7 134 3.880 3.486 0.062 - 4TET C68 135 3.794 3.704 -0.012 - 4TET C69 136 3.691 3.659 -0.094 - 4TET C70 137 3.635 3.742 -0.194 - 4TET C71 138 3.659 3.885 -0.194 - 4TET C72 139 3.586 3.974 -0.284 - 4TET C73 140 3.522 4.100 -0.253 - 4TET C74 141 3.477 4.177 -0.354 - 4TET C75 142 3.487 4.146 -0.485 - 4TET O8 143 3.441 4.231 -0.586 - 4TET C76 144 3.504 4.241 -0.712 - 4TET C77 145 3.542 4.020 -0.515 - 4TET C78 146 3.590 3.936 -0.418 - 4TET C79 147 3.519 4.156 -0.110 - 4TET C80 148 3.559 4.293 -0.092 - 4TET C81 149 3.563 4.337 0.043 - 4TET C82 150 3.537 4.252 0.145 - 4TET C83 151 3.497 4.119 0.124 - 4TET C84 152 3.487 4.074 -0.009 - 4TET C85 153 3.488 4.030 0.247 - 4TET N4 154 3.620 3.963 0.246 - 4TET C86 155 3.362 3.942 0.249 - 4TET C87 156 3.759 3.931 -0.110 - 4TET C88 157 3.823 3.847 -0.014 - 4TET H58 158 3.666 3.553 -0.085 - 4TET H59 159 3.557 3.702 -0.258 - 4TET H60 160 3.434 4.270 -0.319 - 4TET H61 161 3.443 4.177 -0.777 - 4TET H62 162 3.609 4.207 -0.717 - 4TET H63 163 3.499 4.346 -0.741 - 4TET H64 164 3.547 3.993 -0.620 - 4TET H65 165 3.632 3.840 -0.445 - 4TET H66 166 3.585 4.353 -0.178 - 4TET H67 167 3.586 4.440 0.068 - 4TET H68 168 3.538 4.288 0.248 - 4TET H69 169 3.447 3.974 -0.026 - 4TET H70 170 3.478 4.096 0.333 - 4TET H71 171 3.657 3.955 0.152 - 4TET H72 172 3.372 3.869 0.329 - 4TET H73 173 3.344 3.888 0.155 - 4TET H74 174 3.272 4.004 0.260 - 4TET H75 175 3.789 4.035 -0.101 - 4TET H76 176 3.897 3.891 0.050 - 5CAP C89 177 3.655 3.015 0.788 - 5CAP O9 178 3.746 2.980 0.684 - 5CAP H77 179 3.672 3.116 0.823 - 5CAP H78 180 3.667 2.952 0.877 - 5CAP H79 181 3.551 3.003 0.756 - 6CAP C90 182 3.953 4.157 0.450 - 6CAP C91 183 3.819 4.139 0.509 - 6CAP C92 184 3.779 4.281 0.559 - 6CAP C93 185 3.823 4.030 0.622 - 6CAP O10 186 3.722 4.108 0.406 - 6CAP C94 187 3.726 3.996 0.327 - 6CAP O11 188 3.821 3.925 0.305 - 6CAP H80 189 4.030 4.184 0.524 - 6CAP H81 190 3.946 4.230 0.371 - 6CAP H82 191 3.990 4.063 0.406 - 6CAP H83 192 3.736 4.264 0.659 - 6CAP H84 193 3.699 4.315 0.493 - 6CAP H85 194 3.865 4.348 0.564 - 6CAP H86 195 3.888 4.061 0.705 - 6CAP H87 196 3.721 4.007 0.657 - 6CAP H88 197 3.861 3.938 0.578 - 4.35945 4.35945 4.35945 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 280000.0 - 197 - 1TET C1 1 3.850 3.085 0.630 - 1TET O1 2 3.723 3.075 0.635 - 1TET C2 3 3.934 2.993 0.553 - 1TET C3 4 4.060 3.029 0.498 - 1TET C4 5 4.138 2.938 0.425 - 1TET C5 6 4.099 2.808 0.402 - 1TET C6 7 4.181 2.715 0.325 - 1TET C7 8 4.223 2.752 0.193 - 1TET C8 9 4.318 2.664 0.124 - 1TET C9 10 4.364 2.547 0.188 - 1TET O2 11 4.456 2.468 0.131 - 1TET C10 12 4.415 2.405 0.008 - 1TET C11 13 4.316 2.510 0.314 - 1TET C12 14 4.226 2.600 0.382 - 1TET C13 15 4.185 2.881 0.116 - 1TET C14 16 4.287 2.963 0.069 - 1TET C15 17 4.257 3.094 0.024 - 1TET C16 18 4.127 3.142 0.024 - 1TET C17 19 4.026 3.056 0.064 - 1TET C18 20 4.052 2.925 0.112 - 1TET C19 21 3.882 3.111 0.065 - 1TET N1 22 3.858 3.218 -0.035 - 1TET C20 23 3.855 3.168 0.209 - 1TET C21 24 3.979 2.766 0.465 - 1TET C22 25 3.891 2.862 0.522 - 1TET H1 26 4.098 3.128 0.517 - 1TET H2 27 4.228 2.979 0.380 - 1TET H3 28 4.354 2.691 0.025 - 1TET H4 29 4.308 2.382 0.003 - 1TET H5 30 4.471 2.311 -0.004 - 1TET H6 31 4.437 2.476 -0.072 - 1TET H7 32 4.345 2.415 0.359 - 1TET H8 33 4.186 2.561 0.476 - 1TET H9 34 4.388 2.926 0.081 - 1TET H10 35 4.336 3.158 -0.013 - 1TET H11 36 4.113 3.248 0.004 - 1TET H12 37 3.970 2.855 0.129 - 1TET H13 38 3.817 3.024 0.055 - 1TET H14 39 3.844 3.314 -0.004 - 1TET H15 40 3.862 3.093 0.288 - 1TET H16 41 3.755 3.213 0.214 - 1TET H17 42 3.933 3.243 0.226 - 1TET H18 43 3.950 2.662 0.454 - 1TET H19 44 3.793 2.828 0.553 - 2TET C23 45 3.785 3.188 -0.146 - 2TET O3 46 3.748 3.076 -0.172 - 2TET C24 47 3.764 3.296 -0.246 - 2TET C25 48 3.669 3.285 -0.356 - 2TET C26 49 3.650 3.399 -0.443 - 2TET C27 50 3.714 3.514 -0.430 - 2TET C28 51 3.684 3.626 -0.522 - 2TET C29 52 3.775 3.685 -0.608 - 2TET C30 53 3.725 3.780 -0.700 - 2TET C31 54 3.595 3.826 -0.702 - 2TET O4 55 3.557 3.903 -0.803 - 2TET C32 56 3.420 3.969 -0.785 - 2TET C33 57 3.507 3.774 -0.601 - 2TET C34 58 3.553 3.676 -0.511 - 2TET C35 59 3.918 3.643 -0.624 - 2TET C36 60 3.946 3.517 -0.674 - 2TET C37 61 4.076 3.483 -0.698 - 2TET C38 62 4.176 3.574 -0.689 - 2TET C39 63 4.152 3.703 -0.638 - 2TET C40 64 4.019 3.735 -0.600 - 2TET C41 65 4.264 3.802 -0.617 - 2TET N2 66 4.283 3.824 -0.479 - 2TET C42 67 4.244 3.928 -0.693 - 2TET C43 68 3.804 3.528 -0.324 - 2TET C44 69 3.833 3.421 -0.230 - 2TET H20 70 3.611 3.195 -0.367 - 2TET H21 71 3.568 3.383 -0.514 - 2TET H22 72 3.784 3.824 -0.779 - 2TET H23 73 3.400 4.002 -0.683 - 2TET H24 74 3.346 3.893 -0.815 - 2TET H25 75 3.417 4.051 -0.859 - 2TET H26 76 3.400 3.793 -0.591 - 2TET H27 77 3.478 3.635 -0.444 - 2TET H28 78 3.864 3.448 -0.693 - 2TET H29 79 4.101 3.380 -0.723 - 2TET H30 80 4.281 3.550 -0.708 - 2TET H31 81 4.000 3.833 -0.555 - 2TET H32 82 4.355 3.752 -0.651 - 2TET H33 83 4.211 3.812 -0.408 - 2TET H34 84 4.217 3.895 -0.793 - 2TET H35 85 4.331 3.993 -0.699 - 2TET H36 86 4.162 3.982 -0.646 - 2TET H37 87 3.850 3.626 -0.313 - 2TET H38 88 3.907 3.429 -0.151 - 3TET C45 89 4.399 3.885 -0.425 - 3TET O5 90 4.500 3.894 -0.494 - 3TET C46 91 4.396 3.922 -0.281 - 3TET C47 92 4.504 3.973 -0.214 - 3TET C48 93 4.507 3.985 -0.080 - 3TET C49 94 4.389 3.969 -0.004 - 3TET C50 95 4.388 3.978 0.140 - 3TET C51 96 4.325 3.885 0.232 - 3TET C52 97 4.321 3.923 0.367 - 3TET C53 98 4.380 4.030 0.423 - 3TET O6 99 4.388 4.057 0.558 - 3TET C54 100 4.323 3.970 0.653 - 3TET C55 101 4.444 4.116 0.335 - 3TET C56 102 4.448 4.093 0.200 - 3TET C57 103 4.254 3.764 0.193 - 3TET C58 104 4.339 3.660 0.144 - 3TET C59 105 4.291 3.531 0.130 - 3TET C60 106 4.156 3.506 0.160 - 3TET C61 107 4.068 3.605 0.209 - 3TET C62 108 4.117 3.737 0.218 - 3TET C63 109 3.923 3.574 0.258 - 3TET N3 110 3.823 3.638 0.168 - 3TET C64 111 3.905 3.644 0.391 - 3TET C65 112 4.271 3.923 -0.072 - 3TET C66 113 4.277 3.904 -0.207 - 3TET H39 114 4.588 4.003 -0.275 - 3TET H40 115 4.595 4.036 -0.042 - 3TET H41 116 4.254 3.866 0.430 - 3TET H42 117 4.218 3.956 0.624 - 3TET H43 118 4.326 4.022 0.750 - 3TET H44 119 4.365 3.870 0.664 - 3TET H45 120 4.492 4.205 0.375 - 3TET H46 121 4.509 4.152 0.131 - 3TET H47 122 4.442 3.685 0.121 - 3TET H48 123 4.354 3.450 0.093 - 3TET H49 124 4.125 3.403 0.145 - 3TET H50 125 4.053 3.813 0.260 - 3TET H51 126 3.913 3.468 0.278 - 3TET H52 127 3.817 3.740 0.165 - 3TET H53 128 3.813 3.608 0.438 - 3TET H54 129 3.897 3.752 0.373 - 3TET H55 130 3.987 3.619 0.460 - 3TET H56 131 4.179 3.916 -0.014 - 3TET H57 132 4.194 3.853 -0.255 - 4TET C67 133 3.740 3.567 0.088 - 4TET O7 134 3.757 3.447 0.072 - 4TET C68 135 3.633 3.642 0.018 - 4TET C69 136 3.502 3.596 0.004 - 4TET C70 137 3.404 3.664 -0.069 - 4TET C71 138 3.437 3.780 -0.140 - 4TET C72 139 3.331 3.835 -0.222 - 4TET C73 140 3.301 3.972 -0.227 - 4TET C74 141 3.177 4.012 -0.286 - 4TET C75 142 3.100 3.920 -0.352 - 4TET O8 143 2.981 3.960 -0.413 - 4TET C76 144 2.968 4.087 -0.472 - 4TET C77 145 3.129 3.786 -0.350 - 4TET C78 146 3.243 3.746 -0.289 - 4TET C79 147 3.378 4.074 -0.161 - 4TET C80 148 3.428 4.191 -0.230 - 4TET C81 149 3.502 4.287 -0.160 - 4TET C82 150 3.524 4.274 -0.023 - 4TET C83 151 3.478 4.169 0.050 - 4TET C84 152 3.402 4.064 -0.022 - 4TET C85 153 3.504 4.149 0.191 - 4TET N4 154 3.573 4.022 0.216 - 4TET C86 155 3.371 4.153 0.271 - 4TET C87 156 3.568 3.824 -0.140 - 4TET C88 157 3.663 3.757 -0.058 - 4TET H58 158 3.479 3.508 0.065 - 4TET H59 159 3.304 3.622 -0.062 - 4TET H60 160 3.136 4.112 -0.277 - 4TET H61 161 2.934 4.164 -0.401 - 4TET H62 162 2.893 4.087 -0.551 - 4TET H63 163 3.060 4.129 -0.514 - 4TET H64 164 3.062 3.722 -0.406 - 4TET H65 165 3.265 3.641 -0.307 - 4TET H66 166 3.421 4.198 -0.338 - 4TET H67 167 3.546 4.376 -0.207 - 4TET H68 168 3.581 4.356 0.020 - 4TET H69 169 3.369 3.977 0.033 - 4TET H70 170 3.570 4.227 0.226 - 4TET H71 171 3.531 3.934 0.186 - 4TET H72 172 3.384 4.174 0.377 - 4TET H73 173 3.320 4.057 0.257 - 4TET H74 174 3.314 4.236 0.226 - 4TET H75 175 3.587 3.914 -0.198 - 4TET H76 176 3.764 3.796 -0.055 - 5CAP C89 177 3.839 3.287 0.749 - 5CAP O9 178 3.917 3.174 0.699 - 5CAP H77 179 3.906 3.350 0.810 - 5CAP H78 180 3.758 3.249 0.812 - 5CAP H79 181 3.794 3.346 0.669 - 6CAP C90 182 3.979 4.053 0.082 - 6CAP C91 183 3.915 4.144 0.191 - 6CAP C92 184 3.932 4.291 0.147 - 6CAP C93 185 3.995 4.130 0.318 - 6CAP O10 186 3.779 4.127 0.222 - 6CAP C94 187 3.709 4.013 0.215 - 6CAP O11 188 3.753 3.900 0.226 - 6CAP H80 189 4.078 4.099 0.069 - 6CAP H81 190 3.930 4.056 -0.015 - 6CAP H82 191 3.979 3.949 0.118 - 6CAP H83 192 3.885 4.297 0.048 - 6CAP H84 193 4.035 4.326 0.135 - 6CAP H85 194 3.875 4.353 0.215 - 6CAP H86 195 4.099 4.161 0.306 - 6CAP H87 196 3.952 4.188 0.400 - 6CAP H88 197 3.987 4.023 0.339 - 4.34998 4.34998 4.34998 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286000.0 - 197 - 1TET C1 1 3.817 3.052 0.655 - 1TET O1 2 3.771 2.987 0.749 - 1TET C2 3 3.922 2.992 0.567 - 1TET C3 4 3.991 3.072 0.476 - 1TET C4 5 4.092 3.016 0.393 - 1TET C5 6 4.118 2.882 0.384 - 1TET C6 7 4.216 2.818 0.294 - 1TET C7 8 4.224 2.859 0.157 - 1TET C8 9 4.310 2.795 0.073 - 1TET C9 10 4.395 2.688 0.113 - 1TET O2 11 4.463 2.613 0.025 - 1TET C10 12 4.496 2.669 -0.103 - 1TET C11 13 4.382 2.649 0.244 - 1TET C12 14 4.292 2.710 0.337 - 1TET C13 15 4.152 2.966 0.092 - 1TET C14 16 4.231 3.073 0.035 - 1TET C15 17 4.166 3.186 -0.006 - 1TET C16 18 4.030 3.203 0.009 - 1TET C17 19 3.948 3.098 0.060 - 1TET C18 20 4.013 2.982 0.101 - 1TET C19 21 3.793 3.101 0.083 - 1TET N1 22 3.737 3.189 -0.021 - 1TET C20 23 3.764 3.157 0.224 - 1TET C21 24 4.059 2.803 0.486 - 1TET C22 25 3.956 2.855 0.572 - 1TET H1 26 3.963 3.174 0.452 - 1TET H2 27 4.146 3.085 0.329 - 1TET H3 28 4.311 2.815 -0.034 - 1TET H4 29 4.538 2.770 -0.097 - 1TET H5 30 4.409 2.661 -0.168 - 1TET H6 31 4.578 2.614 -0.150 - 1TET H7 32 4.441 2.569 0.288 - 1TET H8 33 4.292 2.672 0.439 - 1TET H9 34 4.338 3.069 0.035 - 1TET H10 35 4.223 3.264 -0.056 - 1TET H11 36 3.989 3.298 -0.024 - 1TET H12 37 3.956 2.903 0.147 - 1TET H13 38 3.750 3.002 0.075 - 1TET H14 39 3.771 3.284 -0.015 - 1TET H15 40 3.797 3.089 0.302 - 1TET H16 41 3.656 3.173 0.236 - 1TET H17 42 3.813 3.255 0.232 - 1TET H18 43 4.077 2.696 0.490 - 1TET H19 44 3.907 2.794 0.648 - 2TET C23 45 3.697 3.149 -0.145 - 2TET O3 46 3.672 3.030 -0.162 - 2TET C24 47 3.669 3.249 -0.252 - 2TET C25 48 3.717 3.379 -0.260 - 2TET C26 49 3.680 3.460 -0.369 - 2TET C27 50 3.597 3.416 -0.469 - 2TET C28 51 3.569 3.500 -0.584 - 2TET C29 52 3.670 3.567 -0.656 - 2TET C30 53 3.626 3.666 -0.756 - 2TET C31 54 3.493 3.691 -0.784 - 2TET O4 55 3.467 3.778 -0.887 - 2TET C32 56 3.339 3.789 -0.949 - 2TET C33 57 3.391 3.613 -0.719 - 2TET C34 58 3.429 3.519 -0.618 - 2TET C35 59 3.815 3.539 -0.644 - 2TET C36 60 3.868 3.411 -0.634 - 2TET C37 61 4.005 3.394 -0.615 - 2TET C38 62 4.095 3.503 -0.608 - 2TET C39 63 4.043 3.638 -0.617 - 2TET C40 64 3.904 3.654 -0.636 - 2TET C41 65 4.143 3.752 -0.597 - 2TET N2 66 4.153 3.787 -0.454 - 2TET C42 67 4.114 3.862 -0.697 - 2TET C43 68 3.550 3.284 -0.461 - 2TET C44 69 3.578 3.208 -0.349 - 2TET H20 70 3.796 3.408 -0.191 - 2TET H21 71 3.731 3.555 -0.382 - 2TET H22 72 3.697 3.729 -0.809 - 2TET H23 73 3.327 3.692 -1.000 - 2TET H24 74 3.338 3.876 -1.015 - 2TET H25 75 3.260 3.810 -0.876 - 2TET H26 76 3.284 3.632 -0.731 - 2TET H27 77 3.353 3.463 -0.566 - 2TET H28 78 3.798 3.330 -0.648 - 2TET H29 79 4.039 3.291 -0.607 - 2TET H30 80 4.200 3.478 -0.598 - 2TET H31 81 3.865 3.754 -0.626 - 2TET H32 82 4.241 3.719 -0.631 - 2TET H33 83 4.071 3.757 -0.402 - 2TET H34 84 4.078 3.825 -0.793 - 2TET H35 85 4.202 3.922 -0.718 - 2TET H36 86 4.041 3.928 -0.647 - 2TET H37 87 3.491 3.242 -0.542 - 2TET H38 88 3.526 3.114 -0.334 - 3TET C45 89 4.257 3.861 -0.393 - 3TET O5 90 4.349 3.890 -0.462 - 3TET C46 91 4.269 3.881 -0.248 - 3TET C47 92 4.395 3.929 -0.196 - 3TET C48 93 4.408 3.956 -0.066 - 3TET C49 94 4.305 3.935 0.023 - 3TET C50 95 4.331 3.975 0.165 - 3TET C51 96 4.311 3.887 0.273 - 3TET C52 97 4.344 3.937 0.403 - 3TET C53 98 4.392 4.066 0.424 - 3TET O6 99 4.411 4.105 0.553 - 3TET C54 100 4.393 4.245 0.575 - 3TET C55 101 4.429 4.142 0.316 - 3TET C56 102 4.396 4.097 0.189 - 3TET C57 103 4.267 3.745 0.263 - 3TET C58 104 4.348 3.650 0.200 - 3TET C59 105 4.310 3.522 0.172 - 3TET C60 106 4.181 3.485 0.208 - 3TET C61 107 4.095 3.576 0.268 - 3TET C62 108 4.140 3.709 0.292 - 3TET C63 109 3.952 3.536 0.299 - 3TET N3 110 3.868 3.617 0.209 - 3TET C64 111 3.900 3.565 0.436 - 3TET C65 112 4.184 3.886 -0.024 - 3TET C66 113 4.163 3.861 -0.159 - 3TET H39 114 4.482 3.938 -0.259 - 3TET H40 115 4.505 3.990 -0.030 - 3TET H41 116 4.335 3.860 0.479 - 3TET H42 117 4.320 4.287 0.506 - 3TET H43 118 4.490 4.295 0.565 - 3TET H44 119 4.356 4.269 0.675 - 3TET H45 120 4.478 4.238 0.337 - 3TET H46 121 4.410 4.166 0.107 - 3TET H47 122 4.449 3.678 0.171 - 3TET H48 123 4.371 3.448 0.123 - 3TET H49 124 4.145 3.384 0.187 - 3TET H50 125 4.076 3.778 0.347 - 3TET H51 126 3.941 3.428 0.286 - 3TET H52 127 3.875 3.719 0.211 - 3TET H53 128 3.793 3.547 0.444 - 3TET H54 129 3.919 3.668 0.468 - 3TET H55 130 3.939 3.493 0.509 - 3TET H56 131 4.103 3.882 0.048 - 3TET H57 132 4.065 3.834 -0.197 - 4TET C67 133 3.800 3.565 0.100 - 4TET O7 134 3.817 3.445 0.070 - 4TET C68 135 3.728 3.652 0.006 - 4TET C69 136 3.612 3.605 -0.063 - 4TET C70 137 3.542 3.682 -0.161 - 4TET C71 138 3.596 3.809 -0.183 - 4TET C72 139 3.519 3.892 -0.279 - 4TET C73 140 3.485 4.026 -0.253 - 4TET C74 141 3.401 4.082 -0.342 - 4TET C75 142 3.355 4.033 -0.465 - 4TET O8 143 3.278 4.121 -0.554 - 4TET C76 144 3.197 4.058 -0.650 - 4TET C77 145 3.386 3.898 -0.491 - 4TET C78 146 3.470 3.830 -0.400 - 4TET C79 147 3.521 4.108 -0.134 - 4TET C80 148 3.574 4.234 -0.161 - 4TET C81 149 3.612 4.318 -0.061 - 4TET C82 150 3.604 4.277 0.068 - 4TET C83 151 3.552 4.151 0.104 - 4TET C84 152 3.503 4.071 0.000 - 4TET C85 153 3.552 4.096 0.238 - 4TET N4 154 3.656 3.992 0.248 - 4TET C86 155 3.419 4.040 0.284 - 4TET C87 156 3.712 3.853 -0.126 - 4TET C88 157 3.778 3.774 -0.025 - 4TET H58 158 3.570 3.507 -0.045 - 4TET H59 159 3.452 3.649 -0.211 - 4TET H60 160 3.374 4.185 -0.322 - 4TET H61 161 3.253 3.991 -0.716 - 4TET H62 162 3.144 4.127 -0.715 - 4TET H63 163 3.116 4.000 -0.604 - 4TET H64 164 3.355 3.853 -0.584 - 4TET H65 165 3.502 3.728 -0.418 - 4TET H66 166 3.582 4.270 -0.264 - 4TET H67 167 3.654 4.416 -0.081 - 4TET H68 168 3.645 4.351 0.136 - 4TET H69 169 3.459 3.974 0.019 - 4TET H70 170 3.566 4.180 0.305 - 4TET H71 171 3.646 3.928 0.170 - 4TET H72 172 3.419 4.023 0.391 - 4TET H73 173 3.404 3.941 0.240 - 4TET H74 174 3.334 4.105 0.261 - 4TET H75 175 3.749 3.951 -0.155 - 4TET H76 176 3.868 3.812 0.021 - 5CAP C89 177 3.669 3.225 0.712 - 5CAP O9 178 3.769 3.178 0.620 - 5CAP H77 179 3.635 3.323 0.676 - 5CAP H78 180 3.714 3.235 0.811 - 5CAP H79 181 3.579 3.164 0.718 - 6CAP C90 182 3.926 4.307 0.437 - 6CAP C91 183 3.954 4.176 0.364 - 6CAP C92 184 4.030 4.070 0.452 - 6CAP C93 185 4.040 4.196 0.238 - 6CAP O10 186 3.820 4.128 0.339 - 6CAP C94 187 3.787 4.016 0.281 - 6CAP O11 188 3.861 3.919 0.247 - 6CAP H80 189 4.016 4.349 0.482 - 6CAP H81 190 3.859 4.289 0.521 - 6CAP H82 191 3.877 4.383 0.376 - 6CAP H83 192 4.037 3.974 0.402 - 6CAP H84 193 3.989 4.063 0.553 - 6CAP H85 194 4.135 4.101 0.461 - 6CAP H86 195 4.045 4.102 0.182 - 6CAP H87 196 3.993 4.269 0.172 - 6CAP H88 197 4.141 4.236 0.256 - 4.33510 4.33510 4.33510 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 288000.0 - 197 - 1TET C1 1 3.846 3.157 0.662 - 1TET O1 2 3.770 3.104 0.743 - 1TET C2 3 3.931 3.070 0.582 - 1TET C3 4 4.047 3.128 0.513 - 1TET C4 5 4.125 3.040 0.444 - 1TET C5 6 4.100 2.902 0.427 - 1TET C6 7 4.187 2.815 0.352 - 1TET C7 8 4.235 2.845 0.218 - 1TET C8 9 4.333 2.762 0.168 - 1TET C9 10 4.395 2.660 0.242 - 1TET O2 11 4.503 2.591 0.191 - 1TET C10 12 4.464 2.510 0.082 - 1TET C11 13 4.350 2.629 0.371 - 1TET C12 14 4.256 2.714 0.424 - 1TET C13 15 4.171 2.961 0.135 - 1TET C14 16 4.253 3.053 0.070 - 1TET C15 17 4.195 3.158 -0.009 - 1TET C16 18 4.051 3.165 -0.021 - 1TET C17 19 3.974 3.066 0.038 - 1TET C18 20 4.038 2.969 0.116 - 1TET C19 21 3.820 3.056 0.019 - 1TET N1 22 3.775 3.153 -0.082 - 1TET C20 23 3.747 3.081 0.144 - 1TET C21 24 3.985 2.852 0.489 - 1TET C22 25 3.909 2.930 0.580 - 1TET H1 26 4.077 3.232 0.519 - 1TET H2 27 4.216 3.085 0.403 - 1TET H3 28 4.373 2.768 0.068 - 1TET H4 29 4.475 2.566 -0.011 - 1TET H5 30 4.362 2.473 0.095 - 1TET H6 31 4.525 2.420 0.069 - 1TET H7 32 4.396 2.546 0.421 - 1TET H8 33 4.226 2.700 0.528 - 1TET H9 34 4.359 3.035 0.080 - 1TET H10 35 4.260 3.221 -0.069 - 1TET H11 36 4.003 3.247 -0.074 - 1TET H12 37 3.974 2.900 0.171 - 1TET H13 38 3.802 2.956 -0.021 - 1TET H14 39 3.764 3.251 -0.060 - 1TET H15 40 3.782 3.175 0.186 - 1TET H16 41 3.774 3.007 0.221 - 1TET H17 42 3.640 3.090 0.121 - 1TET H18 43 3.959 2.747 0.479 - 1TET H19 44 3.832 2.877 0.636 - 2TET C23 45 3.730 3.112 -0.213 - 2TET O3 46 3.733 2.994 -0.248 - 2TET C24 47 3.688 3.214 -0.310 - 2TET C25 48 3.742 3.348 -0.312 - 2TET C26 49 3.701 3.445 -0.402 - 2TET C27 50 3.602 3.410 -0.494 - 2TET C28 51 3.563 3.512 -0.595 - 2TET C29 52 3.658 3.595 -0.669 - 2TET C30 53 3.606 3.688 -0.756 - 2TET C31 54 3.473 3.723 -0.758 - 2TET O4 55 3.446 3.810 -0.861 - 2TET C32 56 3.306 3.841 -0.883 - 2TET C33 57 3.380 3.653 -0.680 - 2TET C34 58 3.422 3.546 -0.603 - 2TET C35 59 3.806 3.574 -0.664 - 2TET C36 60 3.864 3.452 -0.688 - 2TET C37 61 4.004 3.428 -0.693 - 2TET C38 62 4.086 3.535 -0.685 - 2TET C39 63 4.035 3.669 -0.666 - 2TET C40 64 3.894 3.690 -0.660 - 2TET C41 65 4.134 3.775 -0.640 - 2TET N2 66 4.155 3.814 -0.497 - 2TET C42 67 4.092 3.904 -0.716 - 2TET C43 68 3.546 3.282 -0.494 - 2TET C44 69 3.586 3.182 -0.403 - 2TET H20 70 3.809 3.365 -0.228 - 2TET H21 71 3.743 3.545 -0.406 - 2TET H22 72 3.677 3.741 -0.819 - 2TET H23 73 3.255 3.866 -0.790 - 2TET H24 74 3.257 3.758 -0.935 - 2TET H25 75 3.306 3.927 -0.952 - 2TET H26 76 3.273 3.667 -0.695 - 2TET H27 77 3.349 3.492 -0.544 - 2TET H28 78 3.795 3.368 -0.702 - 2TET H29 79 4.041 3.327 -0.701 - 2TET H30 80 4.190 3.513 -0.662 - 2TET H31 81 3.849 3.787 -0.642 - 2TET H32 82 4.235 3.753 -0.678 - 2TET H33 83 4.073 3.797 -0.439 - 2TET H34 84 4.105 3.889 -0.824 - 2TET H35 85 4.152 3.988 -0.679 - 2TET H36 86 3.984 3.923 -0.705 - 2TET H37 87 3.472 3.263 -0.571 - 2TET H38 88 3.536 3.086 -0.403 - 3TET C45 89 4.269 3.865 -0.438 - 3TET O5 90 4.377 3.856 -0.503 - 3TET C46 91 4.278 3.909 -0.301 - 3TET C47 92 4.410 3.919 -0.244 - 3TET C48 93 4.432 3.932 -0.103 - 3TET C49 94 4.321 3.953 -0.017 - 3TET C50 95 4.333 3.986 0.126 - 3TET C51 96 4.312 3.887 0.229 - 3TET C52 97 4.313 3.927 0.362 - 3TET C53 98 4.346 4.058 0.403 - 3TET O6 99 4.350 4.088 0.537 - 3TET C54 100 4.406 4.210 0.586 - 3TET C55 101 4.365 4.155 0.300 - 3TET C56 102 4.359 4.119 0.163 - 3TET C57 103 4.283 3.752 0.194 - 3TET C58 104 4.387 3.668 0.170 - 3TET C59 105 4.361 3.533 0.144 - 3TET C60 106 4.230 3.478 0.164 - 3TET C61 107 4.125 3.557 0.207 - 3TET C62 108 4.156 3.693 0.223 - 3TET C63 109 3.987 3.505 0.227 - 3TET N3 110 3.884 3.583 0.158 - 3TET C64 111 3.960 3.490 0.378 - 3TET C65 112 4.196 3.961 -0.075 - 3TET C66 113 4.171 3.938 -0.210 - 3TET H39 114 4.499 3.900 -0.303 - 3TET H40 115 4.534 3.936 -0.066 - 3TET H41 116 4.285 3.856 0.440 - 3TET H42 117 4.514 4.209 0.571 - 3TET H43 118 4.385 4.224 0.692 - 3TET H44 119 4.364 4.292 0.526 - 3TET H45 120 4.385 4.259 0.322 - 3TET H46 121 4.382 4.194 0.089 - 3TET H47 122 4.490 3.702 0.162 - 3TET H48 123 4.437 3.471 0.098 - 3TET H49 124 4.214 3.373 0.145 - 3TET H50 125 4.082 3.765 0.257 - 3TET H51 126 3.989 3.402 0.188 - 3TET H52 127 3.852 3.675 0.189 - 3TET H53 128 3.854 3.466 0.390 - 3TET H54 129 3.988 3.585 0.425 - 3TET H55 130 4.022 3.410 0.420 - 3TET H56 131 4.109 3.984 -0.015 - 3TET H57 132 4.065 3.938 -0.235 - 4TET C67 133 3.822 3.548 0.046 - 4TET O7 134 3.837 3.431 0.005 - 4TET C68 135 3.743 3.646 -0.033 - 4TET C69 136 3.636 3.595 -0.109 - 4TET C70 137 3.556 3.685 -0.182 - 4TET C71 138 3.583 3.825 -0.181 - 4TET C72 139 3.511 3.918 -0.265 - 4TET C73 140 3.458 4.046 -0.228 - 4TET C74 141 3.397 4.134 -0.321 - 4TET C75 142 3.369 4.093 -0.449 - 4TET O8 143 3.311 4.166 -0.549 - 4TET C76 144 3.343 4.312 -0.559 - 4TET C77 145 3.416 3.967 -0.488 - 4TET C78 146 3.488 3.883 -0.400 - 4TET C79 147 3.493 4.108 -0.096 - 4TET C80 148 3.553 4.231 -0.095 - 4TET C81 149 3.583 4.296 0.030 - 4TET C82 150 3.566 4.230 0.145 - 4TET C83 151 3.509 4.103 0.152 - 4TET C84 152 3.465 4.049 0.028 - 4TET C85 153 3.494 4.024 0.281 - 4TET N4 154 3.593 3.916 0.267 - 4TET C86 155 3.356 3.959 0.296 - 4TET C87 156 3.696 3.869 -0.109 - 4TET C88 157 3.771 3.782 -0.031 - 4TET H58 158 3.621 3.487 -0.109 - 4TET H59 159 3.474 3.642 -0.239 - 4TET H60 160 3.380 4.237 -0.290 - 4TET H61 161 3.424 4.326 -0.487 - 4TET H62 162 3.251 4.363 -0.525 - 4TET H63 163 3.372 4.338 -0.661 - 4TET H64 164 3.398 3.945 -0.592 - 4TET H65 165 3.532 3.788 -0.429 - 4TET H66 166 3.563 4.287 -0.188 - 4TET H67 167 3.620 4.398 0.028 - 4TET H68 168 3.587 4.282 0.238 - 4TET H69 169 3.430 3.947 0.030 - 4TET H70 170 3.511 4.090 0.367 - 4TET H71 171 3.581 3.839 0.200 - 4TET H72 172 3.278 4.035 0.301 - 4TET H73 173 3.361 3.895 0.385 - 4TET H74 174 3.335 3.885 0.218 - 4TET H75 175 3.726 3.973 -0.101 - 4TET H76 176 3.850 3.818 0.032 - 5CAP C89 177 3.778 3.380 0.710 - 5CAP O9 178 3.863 3.294 0.639 - 5CAP H77 179 3.752 3.342 0.810 - 5CAP H78 180 3.684 3.377 0.654 - 5CAP H79 181 3.822 3.479 0.716 - 6CAP C90 182 3.964 4.022 0.483 - 6CAP C91 183 3.897 4.097 0.365 - 6CAP C92 184 3.968 4.080 0.229 - 6CAP C93 185 3.896 4.249 0.396 - 6CAP O10 186 3.760 4.057 0.367 - 6CAP C94 187 3.721 3.940 0.304 - 6CAP O11 188 3.799 3.847 0.276 - 6CAP H80 189 3.941 3.916 0.476 - 6CAP H81 190 3.928 4.063 0.578 - 6CAP H82 191 4.073 4.037 0.485 - 6CAP H83 192 4.059 4.139 0.221 - 6CAP H84 193 3.898 4.110 0.152 - 6CAP H85 194 3.993 3.976 0.204 - 6CAP H86 195 3.843 4.304 0.318 - 6CAP H87 196 3.849 4.263 0.494 - 6CAP H88 197 3.999 4.287 0.399 - 4.34315 4.34315 4.34315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 298000.0 - 197 - 1TET C1 1 3.966 2.621 0.741 - 1TET O1 2 4.017 2.514 0.775 - 1TET C2 3 4.034 2.674 0.616 - 1TET C3 4 3.964 2.778 0.558 - 1TET C4 5 4.021 2.849 0.451 - 1TET C5 6 4.148 2.821 0.402 - 1TET C6 7 4.220 2.909 0.298 - 1TET C7 8 4.152 2.965 0.195 - 1TET C8 9 4.222 3.051 0.106 - 1TET C9 10 4.364 3.073 0.121 - 1TET O2 11 4.429 3.148 0.025 - 1TET C10 12 4.555 3.209 0.063 - 1TET C11 13 4.432 3.009 0.224 - 1TET C12 14 4.358 2.927 0.318 - 1TET C13 15 4.004 2.944 0.167 - 1TET C14 16 3.969 2.811 0.142 - 1TET C15 17 3.837 2.782 0.097 - 1TET C16 18 3.745 2.876 0.077 - 1TET C17 19 3.773 3.013 0.105 - 1TET C18 20 3.903 3.043 0.138 - 1TET C19 21 3.662 3.117 0.102 - 1TET N1 22 3.684 3.205 -0.014 - 1TET C20 23 3.655 3.191 0.227 - 1TET C21 24 4.214 2.711 0.454 - 1TET C22 25 4.156 2.638 0.557 - 1TET H1 26 3.864 2.801 0.594 - 1TET H2 27 3.964 2.938 0.425 - 1TET H3 28 4.174 3.094 0.019 - 1TET H4 29 4.571 3.292 -0.005 - 1TET H5 30 4.636 3.136 0.059 - 1TET H6 31 4.546 3.255 0.163 - 1TET H7 32 4.538 3.026 0.239 - 1TET H8 33 4.410 2.876 0.398 - 1TET H9 34 4.033 2.724 0.151 - 1TET H10 35 3.814 2.678 0.077 - 1TET H11 36 3.643 2.841 0.063 - 1TET H12 37 3.931 3.147 0.144 - 1TET H13 38 3.566 3.068 0.089 - 1TET H14 39 3.708 3.303 -0.005 - 1TET H15 40 3.561 3.247 0.218 - 1TET H16 41 3.735 3.267 0.227 - 1TET H17 42 3.655 3.130 0.317 - 1TET H18 43 4.315 2.680 0.431 - 1TET H19 44 4.212 2.552 0.592 - 2TET C23 45 3.621 3.169 -0.131 - 2TET O3 46 3.564 3.061 -0.138 - 2TET C24 47 3.613 3.261 -0.248 - 2TET C25 48 3.686 3.380 -0.252 - 2TET C26 49 3.688 3.461 -0.365 - 2TET C27 50 3.606 3.434 -0.476 - 2TET C28 51 3.601 3.514 -0.593 - 2TET C29 52 3.715 3.567 -0.667 - 2TET C30 53 3.698 3.660 -0.770 - 2TET C31 54 3.568 3.714 -0.794 - 2TET O4 55 3.558 3.821 -0.878 - 2TET C32 56 3.431 3.881 -0.910 - 2TET C33 57 3.455 3.651 -0.736 - 2TET C34 58 3.477 3.552 -0.642 - 2TET C35 59 3.855 3.515 -0.644 - 2TET C36 60 3.875 3.381 -0.632 - 2TET C37 61 4.004 3.328 -0.616 - 2TET C38 62 4.115 3.409 -0.629 - 2TET C39 63 4.097 3.540 -0.649 - 2TET C40 64 3.967 3.596 -0.658 - 2TET C41 65 4.223 3.632 -0.645 - 2TET N2 66 4.230 3.696 -0.516 - 2TET C42 67 4.215 3.742 -0.758 - 2TET C43 68 3.534 3.316 -0.476 - 2TET C44 69 3.544 3.226 -0.369 - 2TET H20 70 3.750 3.411 -0.169 - 2TET H21 71 3.759 3.544 -0.376 - 2TET H22 72 3.782 3.708 -0.820 - 2TET H23 73 3.448 3.942 -0.999 - 2TET H24 74 3.381 3.941 -0.833 - 2TET H25 75 3.360 3.805 -0.945 - 2TET H26 76 3.353 3.679 -0.763 - 2TET H27 77 3.387 3.513 -0.596 - 2TET H28 78 3.789 3.315 -0.632 - 2TET H29 79 4.009 3.222 -0.594 - 2TET H30 80 4.215 3.364 -0.619 - 2TET H31 81 3.951 3.703 -0.660 - 2TET H32 82 4.313 3.572 -0.662 - 2TET H33 83 4.166 3.660 -0.444 - 2TET H34 84 4.140 3.815 -0.729 - 2TET H35 85 4.183 3.700 -0.854 - 2TET H36 86 4.310 3.790 -0.781 - 2TET H37 87 3.480 3.285 -0.564 - 2TET H38 88 3.500 3.127 -0.367 - 3TET C45 89 4.333 3.778 -0.477 - 3TET O5 90 4.420 3.806 -0.561 - 3TET C46 91 4.351 3.825 -0.342 - 3TET C47 92 4.250 3.812 -0.251 - 3TET C48 93 4.259 3.859 -0.124 - 3TET C49 94 4.372 3.924 -0.082 - 3TET C50 95 4.377 3.981 0.059 - 3TET C51 96 4.335 3.917 0.175 - 3TET C52 97 4.331 3.983 0.295 - 3TET C53 98 4.368 4.117 0.300 - 3TET O6 99 4.354 4.173 0.425 - 3TET C54 100 4.393 4.311 0.446 - 3TET C55 101 4.415 4.187 0.189 - 3TET C56 102 4.430 4.115 0.071 - 3TET C57 103 4.289 3.778 0.170 - 3TET C58 104 4.368 3.678 0.121 - 3TET C59 105 4.323 3.542 0.121 - 3TET C60 106 4.193 3.511 0.176 - 3TET C61 107 4.113 3.617 0.229 - 3TET C62 108 4.167 3.743 0.233 - 3TET C63 109 3.965 3.590 0.261 - 3TET N3 110 3.879 3.670 0.177 - 3TET C64 111 3.932 3.614 0.410 - 3TET C65 112 4.477 3.941 -0.171 - 3TET C66 113 4.466 3.894 -0.302 - 3TET H39 114 4.157 3.764 -0.278 - 3TET H40 115 4.175 3.851 -0.056 - 3TET H41 116 4.302 3.933 0.387 - 3TET H42 117 4.371 4.342 0.548 - 3TET H43 118 4.333 4.375 0.381 - 3TET H44 119 4.500 4.326 0.431 - 3TET H45 120 4.447 4.291 0.197 - 3TET H46 121 4.471 4.163 -0.018 - 3TET H47 122 4.465 3.697 0.080 - 3TET H48 123 4.395 3.463 0.103 - 3TET H49 124 4.157 3.409 0.165 - 3TET H50 125 4.106 3.825 0.270 - 3TET H51 126 3.949 3.483 0.244 - 3TET H52 127 3.890 3.772 0.182 - 3TET H53 128 3.933 3.721 0.433 - 3TET H54 129 4.003 3.574 0.483 - 3TET H55 130 3.835 3.571 0.434 - 3TET H56 131 4.568 3.980 -0.126 - 3TET H57 132 4.549 3.890 -0.370 - 4TET C67 133 3.793 3.618 0.082 - 4TET O7 134 3.786 3.491 0.069 - 4TET C68 135 3.723 3.697 -0.023 - 4TET C69 136 3.760 3.825 -0.056 - 4TET C70 137 3.688 3.895 -0.151 - 4TET C71 138 3.567 3.847 -0.206 - 4TET C72 139 3.487 3.924 -0.295 - 4TET C73 140 3.469 4.066 -0.297 - 4TET C74 141 3.388 4.125 -0.390 - 4TET C75 142 3.330 4.053 -0.491 - 4TET O8 143 3.255 4.120 -0.584 - 4TET C76 144 3.147 4.196 -0.533 - 4TET C77 145 3.332 3.918 -0.493 - 4TET C78 146 3.414 3.857 -0.397 - 4TET C79 147 3.521 4.161 -0.193 - 4TET C80 148 3.565 4.289 -0.231 - 4TET C81 149 3.615 4.388 -0.143 - 4TET C82 150 3.606 4.356 -0.008 - 4TET C83 151 3.565 4.227 0.038 - 4TET C84 152 3.516 4.132 -0.057 - 4TET C85 153 3.588 4.191 0.183 - 4TET N4 154 3.670 4.077 0.191 - 4TET C86 155 3.461 4.158 0.259 - 4TET C87 156 3.527 3.717 -0.164 - 4TET C88 157 3.598 3.648 -0.070 - 4TET H58 158 3.849 3.869 -0.014 - 4TET H59 159 3.726 3.993 -0.180 - 4TET H60 160 3.368 4.231 -0.381 - 4TET H61 161 3.117 4.154 -0.436 - 4TET H62 162 3.060 4.187 -0.599 - 4TET H63 163 3.175 4.302 -0.531 - 4TET H64 164 3.278 3.865 -0.570 - 4TET H65 165 3.428 3.750 -0.403 - 4TET H66 166 3.557 4.316 -0.334 - 4TET H67 167 3.648 4.481 -0.188 - 4TET H68 168 3.635 4.435 0.061 - 4TET H69 169 3.478 4.037 -0.020 - 4TET H70 170 3.629 4.282 0.228 - 4TET H71 171 3.684 4.011 0.115 - 4TET H72 172 3.426 4.061 0.223 - 4TET H73 173 3.396 4.245 0.242 - 4TET H74 174 3.483 4.154 0.366 - 4TET H75 175 3.438 3.662 -0.195 - 4TET H76 176 3.559 3.549 -0.050 - 5CAP C89 177 3.820 2.613 0.918 - 5CAP O9 178 3.847 2.665 0.788 - 5CAP H77 179 3.765 2.520 0.904 - 5CAP H78 180 3.751 2.686 0.961 - 5CAP H79 181 3.909 2.599 0.979 - 6CAP C90 182 3.854 4.290 0.559 - 6CAP C91 183 3.883 4.160 0.485 - 6CAP C92 184 3.843 4.039 0.571 - 6CAP C93 185 4.033 4.142 0.446 - 6CAP O10 186 3.786 4.158 0.379 - 6CAP C94 187 3.777 4.072 0.277 - 6CAP O11 188 3.851 3.982 0.255 - 6CAP H80 189 3.852 4.373 0.488 - 6CAP H81 190 3.929 4.312 0.636 - 6CAP H82 191 3.753 4.286 0.603 - 6CAP H83 192 3.733 4.029 0.571 - 6CAP H84 193 3.878 4.045 0.673 - 6CAP H85 194 3.886 3.945 0.532 - 6CAP H86 195 4.078 4.239 0.423 - 6CAP H87 196 4.093 4.109 0.530 - 6CAP H88 197 4.041 4.070 0.364 - 4.34375 4.34375 4.34375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 42000.0 - 197 - 1TET C1 1 4.127 2.919 0.787 - 1TET O1 2 4.033 2.916 0.872 - 1TET C2 3 4.107 2.849 0.656 - 1TET C3 4 3.987 2.786 0.621 - 1TET C4 5 3.986 2.707 0.509 - 1TET C5 6 4.096 2.697 0.420 - 1TET C6 7 4.090 2.633 0.293 - 1TET C7 8 4.099 2.701 0.170 - 1TET C8 9 4.081 2.623 0.055 - 1TET C9 10 4.049 2.488 0.050 - 1TET O2 11 4.015 2.420 -0.068 - 1TET C10 12 4.033 2.485 -0.189 - 1TET C11 13 4.046 2.422 0.172 - 1TET C12 14 4.061 2.495 0.292 - 1TET C13 15 4.119 2.842 0.158 - 1TET C14 16 4.239 2.902 0.127 - 1TET C15 17 4.248 3.042 0.094 - 1TET C16 18 4.133 3.121 0.098 - 1TET C17 19 4.007 3.056 0.123 - 1TET C18 20 4.003 2.915 0.152 - 1TET C19 21 3.878 3.136 0.119 - 1TET N1 22 3.869 3.220 0.002 - 1TET C20 23 3.867 3.218 0.247 - 1TET C21 24 4.211 2.770 0.454 - 1TET C22 25 4.225 2.842 0.572 - 1TET H1 26 3.902 2.796 0.686 - 1TET H2 27 3.896 2.653 0.477 - 1TET H3 28 4.084 2.683 -0.036 - 1TET H4 29 4.139 2.505 -0.208 - 1TET H5 30 3.972 2.576 -0.186 - 1TET H6 31 4.008 2.419 -0.273 - 1TET H7 32 4.033 2.314 0.176 - 1TET H8 33 4.049 2.446 0.388 - 1TET H9 34 4.333 2.849 0.137 - 1TET H10 35 4.347 3.084 0.082 - 1TET H11 36 4.135 3.227 0.072 - 1TET H12 37 3.911 2.858 0.158 - 1TET H13 38 3.793 3.068 0.115 - 1TET H14 39 3.848 3.316 0.024 - 1TET H15 40 3.950 3.287 0.265 - 1TET H16 41 3.858 3.149 0.331 - 1TET H17 42 3.772 3.272 0.241 - 1TET H18 43 4.298 2.769 0.388 - 1TET H19 44 4.312 2.900 0.599 - 2TET C23 45 3.820 3.172 -0.118 - 2TET O3 46 3.819 3.050 -0.137 - 2TET C24 47 3.763 3.257 -0.225 - 2TET C25 48 3.779 3.398 -0.217 - 2TET C26 49 3.735 3.482 -0.323 - 2TET C27 50 3.682 3.426 -0.441 - 2TET C28 51 3.646 3.514 -0.550 - 2TET C29 52 3.742 3.586 -0.632 - 2TET C30 53 3.688 3.675 -0.729 - 2TET C31 54 3.547 3.698 -0.747 - 2TET O4 55 3.495 3.779 -0.846 - 2TET C32 56 3.579 3.818 -0.956 - 2TET C33 57 3.461 3.626 -0.661 - 2TET C34 58 3.505 3.540 -0.562 - 2TET C35 59 3.882 3.568 -0.622 - 2TET C36 60 3.944 3.447 -0.596 - 2TET C37 61 4.083 3.445 -0.581 - 2TET C38 62 4.167 3.560 -0.581 - 2TET C39 63 4.105 3.680 -0.611 - 2TET C40 64 3.969 3.679 -0.637 - 2TET C41 65 4.191 3.803 -0.627 - 2TET N2 66 4.178 3.871 -0.502 - 2TET C42 67 4.165 3.909 -0.745 - 2TET C43 68 3.662 3.288 -0.441 - 2TET C44 69 3.701 3.203 -0.337 - 2TET H20 70 3.828 3.447 -0.133 - 2TET H21 71 3.757 3.588 -0.315 - 2TET H22 72 3.757 3.733 -0.791 - 2TET H23 73 3.585 3.731 -1.021 - 2TET H24 74 3.678 3.854 -0.927 - 2TET H25 75 3.533 3.896 -1.017 - 2TET H26 76 3.352 3.635 -0.663 - 2TET H27 77 3.445 3.494 -0.484 - 2TET H28 78 3.886 3.357 -0.586 - 2TET H29 79 4.131 3.348 -0.572 - 2TET H30 80 4.274 3.550 -0.559 - 2TET H31 81 3.928 3.776 -0.665 - 2TET H32 82 4.295 3.776 -0.643 - 2TET H33 83 4.093 3.864 -0.446 - 2TET H34 84 4.070 3.959 -0.720 - 2TET H35 85 4.161 3.861 -0.843 - 2TET H36 86 4.237 3.991 -0.748 - 2TET H37 87 3.617 3.244 -0.530 - 2TET H38 88 3.687 3.096 -0.344 - 3TET C45 89 4.292 3.932 -0.449 - 3TET O5 90 4.397 3.941 -0.509 - 3TET C46 91 4.289 3.980 -0.300 - 3TET C47 92 4.180 3.956 -0.218 - 3TET C48 93 4.185 3.990 -0.083 - 3TET C49 94 4.290 4.054 -0.031 - 3TET C50 95 4.292 4.081 0.112 - 3TET C51 96 4.256 3.988 0.218 - 3TET C52 97 4.270 4.025 0.358 - 3TET C53 98 4.323 4.146 0.394 - 3TET O6 99 4.356 4.168 0.522 - 3TET C54 100 4.379 4.294 0.569 - 3TET C55 101 4.356 4.228 0.293 - 3TET C56 102 4.331 4.211 0.158 - 3TET C57 103 4.213 3.849 0.193 - 3TET C58 104 4.301 3.761 0.134 - 3TET C59 105 4.278 3.623 0.118 - 3TET C60 106 4.161 3.571 0.164 - 3TET C61 107 4.063 3.654 0.220 - 3TET C62 108 4.092 3.795 0.239 - 3TET C63 109 3.930 3.597 0.275 - 3TET N3 110 3.825 3.659 0.202 - 3TET C64 111 3.919 3.610 0.428 - 3TET C65 112 4.397 4.085 -0.111 - 3TET C66 113 4.397 4.050 -0.250 - 3TET H39 114 4.091 3.907 -0.254 - 3TET H40 115 4.095 3.969 -0.027 - 3TET H41 116 4.254 3.957 0.440 - 3TET H42 117 4.396 4.295 0.678 - 3TET H43 118 4.299 4.362 0.541 - 3TET H44 119 4.473 4.331 0.526 - 3TET H45 120 4.407 4.320 0.317 - 3TET H46 121 4.342 4.294 0.089 - 3TET H47 122 4.392 3.808 0.097 - 3TET H48 123 4.354 3.563 0.068 - 3TET H49 124 4.150 3.464 0.146 - 3TET H50 125 4.023 3.863 0.288 - 3TET H51 126 3.926 3.488 0.266 - 3TET H52 127 3.809 3.759 0.210 - 3TET H53 128 4.002 3.566 0.484 - 3TET H54 129 3.824 3.562 0.450 - 3TET H55 130 3.930 3.716 0.457 - 3TET H56 131 4.483 4.138 -0.070 - 3TET H57 132 4.482 4.075 -0.313 - 4TET C67 133 3.760 3.596 0.097 - 4TET O7 134 3.757 3.476 0.098 - 4TET C68 135 3.688 3.677 -0.003 - 4TET C69 136 3.586 3.621 -0.079 - 4TET C70 137 3.518 3.707 -0.172 - 4TET C71 138 3.558 3.837 -0.193 - 4TET C72 139 3.486 3.923 -0.293 - 4TET C73 140 3.444 4.060 -0.273 - 4TET C74 141 3.380 4.132 -0.378 - 4TET C75 142 3.363 4.075 -0.505 - 4TET O8 143 3.318 4.145 -0.616 - 4TET C76 144 3.281 4.076 -0.738 - 4TET C77 145 3.400 3.940 -0.517 - 4TET C78 146 3.465 3.864 -0.414 - 4TET C79 147 3.462 4.131 -0.141 - 4TET C80 148 3.502 4.266 -0.139 - 4TET C81 149 3.512 4.338 -0.024 - 4TET C82 150 3.490 4.270 0.099 - 4TET C83 151 3.451 4.134 0.102 - 4TET C84 152 3.432 4.068 -0.018 - 4TET C85 153 3.439 4.071 0.245 - 4TET N4 154 3.544 3.969 0.253 - 4TET C86 155 3.300 4.005 0.254 - 4TET C87 156 3.665 3.890 -0.118 - 4TET C88 157 3.727 3.812 -0.018 - 4TET H58 158 3.554 3.520 -0.061 - 4TET H59 159 3.442 3.668 -0.238 - 4TET H60 160 3.336 4.229 -0.359 - 4TET H61 161 3.218 3.989 -0.720 - 4TET H62 162 3.369 4.054 -0.800 - 4TET H63 163 3.221 4.146 -0.797 - 4TET H64 164 3.389 3.893 -0.614 - 4TET H65 165 3.495 3.760 -0.429 - 4TET H66 166 3.526 4.318 -0.231 - 4TET H67 167 3.532 4.445 -0.025 - 4TET H68 168 3.486 4.326 0.192 - 4TET H69 169 3.402 3.964 -0.011 - 4TET H70 170 3.445 4.142 0.328 - 4TET H71 171 3.546 3.885 0.196 - 4TET H72 172 3.296 3.937 0.339 - 4TET H73 173 3.270 3.955 0.161 - 4TET H74 174 3.230 4.085 0.280 - 4TET H75 175 3.694 3.993 -0.133 - 4TET H76 176 3.810 3.855 0.039 - 5CAP C89 177 4.284 3.036 0.932 - 5CAP O9 178 4.243 2.988 0.805 - 5CAP H77 179 4.346 3.126 0.929 - 5CAP H78 180 4.351 2.965 0.981 - 5CAP H79 181 4.200 3.062 0.997 - 6CAP C90 182 3.903 4.161 0.453 - 6CAP C91 183 3.820 4.201 0.328 - 6CAP C92 184 3.903 4.168 0.203 - 6CAP C93 185 3.793 4.353 0.331 - 6CAP O10 186 3.690 4.137 0.326 - 6CAP C94 187 3.667 4.010 0.289 - 6CAP O11 188 3.748 3.919 0.281 - 6CAP H80 189 3.909 4.052 0.468 - 6CAP H81 190 3.849 4.199 0.540 - 6CAP H82 191 4.000 4.210 0.457 - 6CAP H83 192 3.841 4.166 0.112 - 6CAP H84 193 3.959 4.075 0.215 - 6CAP H85 194 3.976 4.248 0.186 - 6CAP H86 195 3.735 4.380 0.420 - 6CAP H87 196 3.886 4.410 0.336 - 6CAP H88 197 3.738 4.387 0.242 - 4.35918 4.35918 4.35918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 56000.0 - 197 - 1TET C1 1 4.279 3.012 0.745 - 1TET O1 2 4.363 2.968 0.823 - 1TET C2 3 4.252 2.937 0.618 - 1TET C3 4 4.123 2.925 0.561 - 1TET C4 5 4.093 2.843 0.456 - 1TET C5 6 4.190 2.767 0.392 - 1TET C6 7 4.167 2.694 0.274 - 1TET C7 8 4.100 2.754 0.161 - 1TET C8 9 4.051 2.669 0.059 - 1TET C9 10 4.067 2.532 0.070 - 1TET O2 11 4.021 2.445 -0.024 - 1TET C10 12 3.928 2.485 -0.131 - 1TET C11 13 4.139 2.472 0.172 - 1TET C12 14 4.188 2.550 0.276 - 1TET C13 15 4.084 2.897 0.153 - 1TET C14 16 4.195 2.984 0.174 - 1TET C15 17 4.175 3.123 0.163 - 1TET C16 18 4.047 3.173 0.127 - 1TET C17 19 3.938 3.088 0.123 - 1TET C18 20 3.959 2.952 0.120 - 1TET C19 21 3.800 3.139 0.100 - 1TET N1 22 3.790 3.218 -0.025 - 1TET C20 23 3.739 3.217 0.216 - 1TET C21 24 4.317 2.771 0.453 - 1TET C22 25 4.351 2.850 0.563 - 1TET H1 26 4.039 2.979 0.602 - 1TET H2 27 3.988 2.839 0.427 - 1TET H3 28 4.000 2.719 -0.023 - 1TET H4 29 3.841 2.542 -0.093 - 1TET H5 30 3.899 2.391 -0.179 - 1TET H6 31 3.984 2.548 -0.202 - 1TET H7 32 4.142 2.365 0.184 - 1TET H8 33 4.243 2.510 0.360 - 1TET H9 34 4.297 2.959 0.199 - 1TET H10 35 4.262 3.187 0.174 - 1TET H11 36 4.024 3.278 0.117 - 1TET H12 37 3.875 2.883 0.107 - 1TET H13 38 3.737 3.052 0.082 - 1TET H14 39 3.807 3.319 -0.018 - 1TET H15 40 3.633 3.242 0.204 - 1TET H16 41 3.796 3.305 0.243 - 1TET H17 42 3.731 3.158 0.309 - 1TET H18 43 4.398 2.714 0.409 - 1TET H19 44 4.452 2.845 0.603 - 2TET C23 45 3.756 3.170 -0.150 - 2TET O3 46 3.737 3.052 -0.165 - 2TET C24 47 3.731 3.257 -0.267 - 2TET C25 48 3.762 3.387 -0.259 - 2TET C26 49 3.727 3.473 -0.366 - 2TET C27 50 3.660 3.427 -0.480 - 2TET C28 51 3.624 3.505 -0.593 - 2TET C29 52 3.721 3.580 -0.658 - 2TET C30 53 3.683 3.662 -0.763 - 2TET C31 54 3.554 3.653 -0.819 - 2TET O4 55 3.523 3.724 -0.933 - 2TET C32 56 3.500 3.862 -0.913 - 2TET C33 57 3.460 3.573 -0.758 - 2TET C34 58 3.492 3.496 -0.648 - 2TET C35 59 3.872 3.570 -0.643 - 2TET C36 60 3.936 3.447 -0.631 - 2TET C37 61 4.071 3.427 -0.629 - 2TET C38 62 4.158 3.541 -0.635 - 2TET C39 63 4.105 3.669 -0.639 - 2TET C40 64 3.962 3.682 -0.642 - 2TET C41 65 4.194 3.791 -0.633 - 2TET N2 66 4.206 3.824 -0.490 - 2TET C42 67 4.139 3.907 -0.713 - 2TET C43 68 3.639 3.284 -0.486 - 2TET C44 69 3.675 3.199 -0.382 - 2TET H20 70 3.815 3.425 -0.173 - 2TET H21 71 3.751 3.579 -0.377 - 2TET H22 72 3.758 3.721 -0.814 - 2TET H23 73 3.462 3.897 -1.010 - 2TET H24 74 3.586 3.927 -0.895 - 2TET H25 75 3.421 3.880 -0.839 - 2TET H26 76 3.367 3.568 -0.813 - 2TET H27 77 3.415 3.435 -0.601 - 2TET H28 78 3.872 3.359 -0.633 - 2TET H29 79 4.110 3.325 -0.620 - 2TET H30 80 4.265 3.526 -0.642 - 2TET H31 81 3.922 3.784 -0.641 - 2TET H32 82 4.293 3.766 -0.673 - 2TET H33 83 4.117 3.822 -0.440 - 2TET H34 84 4.216 3.975 -0.751 - 2TET H35 85 4.073 3.968 -0.651 - 2TET H36 86 4.084 3.871 -0.799 - 2TET H37 87 3.585 3.250 -0.574 - 2TET H38 88 3.659 3.092 -0.381 - 3TET C45 89 4.318 3.861 -0.421 - 3TET O5 90 4.432 3.847 -0.464 - 3TET C46 91 4.319 3.900 -0.277 - 3TET C47 92 4.198 3.940 -0.225 - 3TET C48 93 4.191 3.982 -0.089 - 3TET C49 94 4.304 3.983 -0.006 - 3TET C50 95 4.303 4.044 0.128 - 3TET C51 96 4.269 3.973 0.243 - 3TET C52 97 4.255 4.041 0.365 - 3TET C53 98 4.291 4.172 0.371 - 3TET O6 99 4.288 4.247 0.487 - 3TET C54 100 4.281 4.169 0.610 - 3TET C55 101 4.322 4.247 0.258 - 3TET C56 102 4.331 4.184 0.133 - 3TET C57 103 4.239 3.834 0.235 - 3TET C58 104 4.339 3.742 0.202 - 3TET C59 105 4.308 3.602 0.213 - 3TET C60 106 4.180 3.557 0.259 - 3TET C61 107 4.088 3.653 0.287 - 3TET C62 108 4.115 3.785 0.271 - 3TET C63 109 3.945 3.610 0.320 - 3TET N3 110 3.859 3.670 0.215 - 3TET C64 111 3.898 3.638 0.458 - 3TET C65 112 4.425 3.946 -0.066 - 3TET C66 113 4.436 3.904 -0.199 - 3TET H39 114 4.104 3.955 -0.277 - 3TET H40 115 4.092 4.014 -0.059 - 3TET H41 116 4.223 3.992 0.456 - 3TET H42 117 4.187 4.116 0.624 - 3TET H43 118 4.288 4.231 0.700 - 3TET H44 119 4.357 4.091 0.615 - 3TET H45 120 4.340 4.355 0.259 - 3TET H46 121 4.348 4.245 0.045 - 3TET H47 122 4.435 3.775 0.165 - 3TET H48 123 4.381 3.532 0.177 - 3TET H49 124 4.165 3.449 0.271 - 3TET H50 125 4.032 3.851 0.295 - 3TET H51 126 3.945 3.502 0.312 - 3TET H52 127 3.831 3.768 0.223 - 3TET H53 128 3.971 3.610 0.534 - 3TET H54 129 3.801 3.592 0.476 - 3TET H55 130 3.876 3.743 0.477 - 3TET H56 131 4.519 3.944 -0.010 - 3TET H57 132 4.532 3.882 -0.244 - 4TET C67 133 3.830 3.614 0.097 - 4TET O7 134 3.878 3.500 0.074 - 4TET C68 135 3.739 3.684 0.003 - 4TET C69 136 3.631 3.620 -0.060 - 4TET C70 137 3.544 3.687 -0.143 - 4TET C71 138 3.578 3.820 -0.179 - 4TET C72 139 3.501 3.886 -0.291 - 4TET C73 140 3.446 4.013 -0.289 - 4TET C74 141 3.389 4.072 -0.405 - 4TET C75 142 3.373 3.994 -0.518 - 4TET O8 143 3.316 4.034 -0.638 - 4TET C76 144 3.268 4.172 -0.649 - 4TET C77 145 3.419 3.862 -0.518 - 4TET C78 146 3.485 3.807 -0.404 - 4TET C79 147 3.464 4.097 -0.171 - 4TET C80 148 3.506 4.230 -0.193 - 4TET C81 149 3.523 4.310 -0.078 - 4TET C82 150 3.512 4.258 0.052 - 4TET C83 151 3.461 4.128 0.071 - 4TET C84 152 3.438 4.050 -0.042 - 4TET C85 153 3.446 4.078 0.211 - 4TET N4 154 3.551 3.980 0.230 - 4TET C86 155 3.309 4.018 0.247 - 4TET C87 156 3.686 3.886 -0.120 - 4TET C88 157 3.761 3.820 -0.027 - 4TET H58 158 3.612 3.514 -0.040 - 4TET H59 159 3.452 3.646 -0.185 - 4TET H60 160 3.355 4.175 -0.397 - 4TET H61 161 3.236 4.189 -0.752 - 4TET H62 162 3.355 4.235 -0.631 - 4TET H63 163 3.187 4.188 -0.577 - 4TET H64 164 3.412 3.800 -0.607 - 4TET H65 165 3.534 3.710 -0.412 - 4TET H66 166 3.522 4.262 -0.296 - 4TET H67 167 3.542 4.416 -0.091 - 4TET H68 168 3.532 4.326 0.135 - 4TET H69 169 3.409 3.947 -0.024 - 4TET H70 170 3.459 4.166 0.276 - 4TET H71 171 3.554 3.905 0.160 - 4TET H72 172 3.237 4.099 0.266 - 4TET H73 173 3.313 3.968 0.345 - 4TET H74 174 3.258 3.954 0.176 - 4TET H75 175 3.707 3.988 -0.154 - 4TET H76 176 3.850 3.873 0.007 - 5CAP C89 177 4.229 3.197 0.882 - 5CAP O9 178 4.207 3.123 0.761 - 5CAP H77 179 4.332 3.185 0.917 - 5CAP H78 180 4.176 3.154 0.967 - 5CAP H79 181 4.211 3.305 0.870 - 6CAP C90 182 3.832 4.313 0.388 - 6CAP C91 183 3.841 4.167 0.355 - 6CAP C92 184 3.912 4.089 0.471 - 6CAP C93 185 3.925 4.150 0.226 - 6CAP O10 186 3.702 4.132 0.333 - 6CAP C94 187 3.675 4.011 0.278 - 6CAP O11 188 3.752 3.919 0.272 - 6CAP H80 189 3.788 4.361 0.300 - 6CAP H81 190 3.932 4.355 0.407 - 6CAP H82 191 3.763 4.335 0.470 - 6CAP H83 192 4.016 4.118 0.488 - 6CAP H84 193 3.914 3.982 0.444 - 6CAP H85 194 3.852 4.095 0.562 - 6CAP H86 195 4.021 4.198 0.247 - 6CAP H87 196 3.945 4.048 0.191 - 6CAP H88 197 3.871 4.203 0.148 - 4.36622 4.36622 4.36622 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 58000.0 - 197 - 1TET C1 1 4.315 2.837 0.664 - 1TET O1 2 4.438 2.820 0.690 - 1TET C2 3 4.258 2.775 0.537 - 1TET C3 4 4.123 2.808 0.508 - 1TET C4 5 4.075 2.769 0.384 - 1TET C5 6 4.155 2.691 0.287 - 1TET C6 7 4.094 2.636 0.166 - 1TET C7 8 4.002 2.706 0.083 - 1TET C8 9 3.931 2.629 -0.007 - 1TET C9 10 3.957 2.492 -0.025 - 1TET O2 11 3.895 2.407 -0.118 - 1TET C10 12 3.761 2.447 -0.156 - 1TET C11 13 4.051 2.428 0.052 - 1TET C12 14 4.114 2.500 0.146 - 1TET C13 15 3.980 2.851 0.094 - 1TET C14 16 4.090 2.938 0.117 - 1TET C15 17 4.066 3.078 0.133 - 1TET C16 18 3.942 3.135 0.114 - 1TET C17 19 3.836 3.048 0.090 - 1TET C18 20 3.853 2.911 0.078 - 1TET C19 21 3.704 3.116 0.059 - 1TET N1 22 3.726 3.217 -0.046 - 1TET C20 23 3.648 3.185 0.186 - 1TET C21 24 4.282 2.655 0.326 - 1TET C22 25 4.331 2.694 0.454 - 1TET H1 26 4.059 2.863 0.575 - 1TET H2 27 3.972 2.797 0.368 - 1TET H3 28 3.876 2.673 -0.089 - 1TET H4 29 3.712 2.351 -0.175 - 1TET H5 30 3.770 2.513 -0.243 - 1TET H6 31 3.702 2.492 -0.075 - 1TET H7 32 4.071 2.322 0.040 - 1TET H8 33 4.190 2.449 0.204 - 1TET H9 34 4.191 2.900 0.124 - 1TET H10 35 4.143 3.153 0.144 - 1TET H11 36 3.934 3.242 0.127 - 1TET H12 37 3.769 2.848 0.056 - 1TET H13 38 3.634 3.040 0.024 - 1TET H14 39 3.819 3.241 -0.077 - 1TET H15 40 3.633 3.108 0.262 - 1TET H16 41 3.559 3.244 0.164 - 1TET H17 42 3.714 3.259 0.233 - 1TET H18 43 4.343 2.589 0.263 - 1TET H19 44 4.432 2.670 0.485 - 2TET C23 45 3.625 3.257 -0.134 - 2TET O3 46 3.513 3.212 -0.130 - 2TET C24 47 3.664 3.345 -0.249 - 2TET C25 48 3.778 3.430 -0.246 - 2TET C26 49 3.813 3.501 -0.363 - 2TET C27 50 3.725 3.511 -0.472 - 2TET C28 51 3.761 3.588 -0.596 - 2TET C29 52 3.884 3.603 -0.666 - 2TET C30 53 3.893 3.691 -0.775 - 2TET C31 54 3.783 3.774 -0.816 - 2TET O4 55 3.810 3.860 -0.923 - 2TET C32 56 3.689 3.919 -0.982 - 2TET C33 57 3.663 3.753 -0.751 - 2TET C34 58 3.651 3.660 -0.646 - 2TET C35 59 4.001 3.536 -0.627 - 2TET C36 60 4.006 3.395 -0.627 - 2TET C37 61 4.137 3.330 -0.608 - 2TET C38 62 4.248 3.408 -0.586 - 2TET C39 63 4.233 3.548 -0.577 - 2TET C40 64 4.114 3.613 -0.600 - 2TET C41 65 4.356 3.629 -0.551 - 2TET N2 66 4.325 3.715 -0.436 - 2TET C42 67 4.390 3.721 -0.671 - 2TET C43 68 3.609 3.434 -0.463 - 2TET C44 69 3.580 3.354 -0.354 - 2TET H20 70 3.840 3.434 -0.157 - 2TET H21 71 3.901 3.565 -0.367 - 2TET H22 72 3.987 3.715 -0.822 - 2TET H23 73 3.718 3.966 -1.077 - 2TET H24 74 3.642 3.995 -0.920 - 2TET H25 75 3.613 3.845 -1.007 - 2TET H26 76 3.575 3.807 -0.788 - 2TET H27 77 3.555 3.657 -0.596 - 2TET H28 78 3.921 3.333 -0.655 - 2TET H29 79 4.144 3.222 -0.605 - 2TET H30 80 4.349 3.371 -0.570 - 2TET H31 81 4.108 3.721 -0.610 - 2TET H32 82 4.443 3.567 -0.528 - 2TET H33 83 4.225 3.723 -0.413 - 2TET H34 84 4.396 3.661 -0.762 - 2TET H35 85 4.491 3.763 -0.663 - 2TET H36 86 4.320 3.802 -0.692 - 2TET H37 87 3.550 3.434 -0.554 - 2TET H38 88 3.492 3.291 -0.357 - 3TET C45 89 4.412 3.780 -0.354 - 3TET O5 90 4.538 3.766 -0.375 - 3TET C46 91 4.370 3.875 -0.251 - 3TET C47 92 4.239 3.889 -0.202 - 3TET C48 93 4.214 3.977 -0.098 - 3TET C49 94 4.312 4.065 -0.048 - 3TET C50 95 4.279 4.148 0.071 - 3TET C51 96 4.254 4.100 0.198 - 3TET C52 97 4.237 4.194 0.302 - 3TET C53 98 4.239 4.332 0.279 - 3TET O6 99 4.229 4.409 0.390 - 3TET C54 100 4.201 4.548 0.383 - 3TET C55 101 4.262 4.377 0.152 - 3TET C56 102 4.282 4.285 0.048 - 3TET C57 103 4.261 3.963 0.238 - 3TET C58 104 4.374 3.881 0.209 - 3TET C59 105 4.370 3.742 0.230 - 3TET C60 106 4.258 3.682 0.283 - 3TET C61 107 4.147 3.761 0.310 - 3TET C62 108 4.152 3.897 0.283 - 3TET C63 109 4.019 3.690 0.346 - 3TET N3 110 3.911 3.726 0.262 - 3TET C64 111 3.987 3.734 0.493 - 3TET C65 112 4.439 4.063 -0.104 - 3TET C66 113 4.469 3.967 -0.200 - 3TET H39 114 4.152 3.835 -0.236 - 3TET H40 115 4.116 3.974 -0.050 - 3TET H41 116 4.225 4.152 0.400 - 3TET H42 117 4.190 4.582 0.487 - 3TET H43 118 4.115 4.560 0.316 - 3TET H44 119 4.285 4.605 0.342 - 3TET H45 120 4.271 4.480 0.120 - 3TET H46 121 4.285 4.324 -0.054 - 3TET H47 122 4.458 3.926 0.157 - 3TET H48 123 4.453 3.681 0.201 - 3TET H49 124 4.253 3.573 0.289 - 3TET H50 125 4.066 3.955 0.314 - 3TET H51 126 4.040 3.583 0.360 - 3TET H52 127 3.896 3.825 0.242 - 3TET H53 128 4.084 3.717 0.539 - 3TET H54 129 3.908 3.673 0.540 - 3TET H55 130 3.961 3.841 0.502 - 3TET H56 131 4.517 4.132 -0.073 - 3TET H57 132 4.573 3.964 -0.231 - 4TET C67 133 3.858 3.633 0.173 - 4TET O7 134 3.901 3.516 0.173 - 4TET C68 135 3.761 3.679 0.070 - 4TET C69 136 3.656 3.595 0.038 - 4TET C70 137 3.567 3.633 -0.057 - 4TET C71 138 3.565 3.763 -0.109 - 4TET C72 139 3.445 3.809 -0.203 - 4TET C73 140 3.377 3.933 -0.199 - 4TET C74 141 3.272 3.954 -0.293 - 4TET C75 142 3.225 3.855 -0.378 - 4TET O8 143 3.112 3.884 -0.453 - 4TET C76 144 2.992 3.832 -0.402 - 4TET C77 145 3.292 3.733 -0.382 - 4TET C78 146 3.391 3.707 -0.289 - 4TET C79 147 3.406 4.036 -0.104 - 4TET C80 148 3.416 4.170 -0.145 - 4TET C81 149 3.460 4.267 -0.052 - 4TET C82 150 3.466 4.236 0.082 - 4TET C83 151 3.439 4.108 0.128 - 4TET C84 152 3.408 4.008 0.033 - 4TET C85 153 3.474 4.072 0.267 - 4TET N4 154 3.609 4.007 0.280 - 4TET C86 155 3.369 3.977 0.323 - 4TET C87 156 3.667 3.852 -0.062 - 4TET C88 157 3.767 3.807 0.022 - 4TET H58 158 3.645 3.496 0.082 - 4TET H59 159 3.488 3.562 -0.079 - 4TET H60 160 3.232 4.055 -0.290 - 4TET H61 161 2.965 3.884 -0.310 - 4TET H62 162 2.990 3.725 -0.381 - 4TET H63 163 2.913 3.859 -0.473 - 4TET H64 164 3.260 3.651 -0.446 - 4TET H65 165 3.428 3.604 -0.281 - 4TET H66 166 3.412 4.197 -0.250 - 4TET H67 167 3.473 4.372 -0.078 - 4TET H68 168 3.496 4.307 0.157 - 4TET H69 169 3.403 3.903 0.062 - 4TET H70 170 3.472 4.165 0.327 - 4TET H71 171 3.628 3.915 0.239 - 4TET H72 172 3.374 3.874 0.285 - 4TET H73 173 3.270 4.019 0.303 - 4TET H74 174 3.373 3.966 0.431 - 4TET H75 175 3.686 3.952 -0.098 - 4TET H76 176 3.844 3.876 0.054 - 5CAP C89 177 4.264 2.907 0.881 - 5CAP O9 178 4.231 2.909 0.742 - 5CAP H77 179 4.167 2.928 0.927 - 5CAP H78 180 4.335 2.984 0.913 - 5CAP H79 181 4.292 2.805 0.910 - 6CAP C90 182 3.766 4.441 0.339 - 6CAP C91 183 3.825 4.307 0.311 - 6CAP C92 184 3.921 4.270 0.432 - 6CAP C93 185 3.898 4.318 0.175 - 6CAP O10 186 3.719 4.216 0.298 - 6CAP C94 187 3.725 4.085 0.285 - 6CAP O11 188 3.826 4.016 0.262 - 6CAP H80 189 3.830 4.527 0.319 - 6CAP H81 190 3.736 4.451 0.444 - 6CAP H82 191 3.677 4.456 0.277 - 6CAP H83 192 3.995 4.351 0.447 - 6CAP H84 193 3.967 4.174 0.408 - 6CAP H85 194 3.866 4.262 0.525 - 6CAP H86 195 3.984 4.384 0.186 - 6CAP H87 196 3.937 4.221 0.141 - 6CAP H88 197 3.826 4.358 0.104 - 4.36388 4.36388 4.36388 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 64000.0 - 197 - 1TET C1 1 4.178 2.629 0.625 - 1TET O1 2 4.246 2.528 0.657 - 1TET C2 3 4.074 2.609 0.529 - 1TET C3 4 4.002 2.715 0.477 - 1TET C4 5 3.892 2.700 0.389 - 1TET C5 6 3.857 2.570 0.343 - 1TET C6 7 3.752 2.542 0.243 - 1TET C7 8 3.746 2.601 0.114 - 1TET C8 9 3.648 2.564 0.028 - 1TET C9 10 3.551 2.464 0.053 - 1TET O2 11 3.461 2.419 -0.036 - 1TET C10 12 3.375 2.524 -0.090 - 1TET C11 13 3.554 2.403 0.176 - 1TET C12 14 3.650 2.443 0.277 - 1TET C13 15 3.848 2.701 0.071 - 1TET C14 16 3.982 2.664 0.047 - 1TET C15 17 4.076 2.752 -0.008 - 1TET C16 18 4.037 2.884 -0.025 - 1TET C17 19 3.905 2.925 0.005 - 1TET C18 20 3.810 2.832 0.048 - 1TET C19 21 3.874 3.066 -0.005 - 1TET N1 22 3.890 3.112 -0.141 - 1TET C20 23 3.966 3.157 0.082 - 1TET C21 24 3.926 2.460 0.387 - 1TET C22 25 4.037 2.477 0.485 - 1TET H1 26 4.034 2.816 0.501 - 1TET H2 27 3.840 2.784 0.343 - 1TET H3 28 3.659 2.610 -0.070 - 1TET H4 29 3.327 2.597 -0.024 - 1TET H5 30 3.298 2.480 -0.156 - 1TET H6 31 3.439 2.584 -0.156 - 1TET H7 32 3.489 2.319 0.199 - 1TET H8 33 3.651 2.400 0.377 - 1TET H9 34 4.006 2.560 0.069 - 1TET H10 35 4.178 2.720 -0.028 - 1TET H11 36 4.108 2.959 -0.060 - 1TET H12 37 3.710 2.862 0.074 - 1TET H13 38 3.770 3.082 0.024 - 1TET H14 39 3.979 3.088 -0.186 - 1TET H15 40 4.071 3.136 0.062 - 1TET H16 41 3.939 3.155 0.188 - 1TET H17 42 3.935 3.258 0.052 - 1TET H18 43 3.899 2.366 0.341 - 1TET H19 44 4.083 2.390 0.528 - 2TET C23 45 3.780 3.164 -0.219 - 2TET O3 46 3.672 3.183 -0.170 - 2TET C24 47 3.804 3.204 -0.362 - 2TET C25 48 3.715 3.280 -0.439 - 2TET C26 49 3.738 3.319 -0.566 - 2TET C27 50 3.855 3.277 -0.631 - 2TET C28 51 3.889 3.326 -0.770 - 2TET C29 52 3.990 3.423 -0.792 - 2TET C30 53 4.017 3.474 -0.919 - 2TET C31 54 3.946 3.426 -1.028 - 2TET O4 55 3.982 3.472 -1.156 - 2TET C32 56 3.934 3.412 -1.273 - 2TET C33 57 3.853 3.326 -1.004 - 2TET C34 58 3.820 3.281 -0.879 - 2TET C35 59 4.074 3.484 -0.685 - 2TET C36 60 4.214 3.502 -0.688 - 2TET C37 61 4.287 3.558 -0.584 - 2TET C38 62 4.221 3.611 -0.470 - 2TET C39 63 4.081 3.605 -0.465 - 2TET C40 64 4.013 3.545 -0.573 - 2TET C41 65 3.994 3.654 -0.352 - 2TET N2 66 4.045 3.783 -0.290 - 2TET C42 67 3.979 3.540 -0.250 - 2TET C43 68 3.942 3.195 -0.564 - 2TET C44 69 3.921 3.161 -0.428 - 2TET H20 70 3.621 3.315 -0.398 - 2TET H21 71 3.672 3.383 -0.623 - 2TET H22 72 4.103 3.540 -0.924 - 2TET H23 73 3.977 3.471 -1.354 - 2TET H24 74 3.825 3.425 -1.280 - 2TET H25 75 3.961 3.306 -1.276 - 2TET H26 76 3.795 3.295 -1.091 - 2TET H27 77 3.748 3.201 -0.860 - 2TET H28 78 4.271 3.457 -0.769 - 2TET H29 79 4.394 3.563 -0.601 - 2TET H30 80 4.279 3.653 -0.388 - 2TET H31 81 3.905 3.554 -0.566 - 2TET H32 82 3.894 3.681 -0.389 - 2TET H33 83 4.116 3.777 -0.217 - 2TET H34 84 3.948 3.447 -0.298 - 2TET H35 85 3.901 3.558 -0.175 - 2TET H36 86 4.075 3.526 -0.199 - 2TET H37 87 4.025 3.158 -0.623 - 2TET H38 88 4.004 3.104 -0.387 - 3TET C45 89 4.011 3.908 -0.332 - 3TET O5 90 3.926 3.925 -0.419 - 3TET C46 91 4.063 4.026 -0.258 - 3TET C47 92 4.194 4.016 -0.208 - 3TET C48 93 4.264 4.125 -0.156 - 3TET C49 94 4.200 4.253 -0.143 - 3TET C50 95 4.268 4.378 -0.106 - 3TET C51 96 4.370 4.380 -0.008 - 3TET C52 97 4.442 4.498 0.016 - 3TET C53 98 4.418 4.617 -0.058 - 3TET O6 99 4.494 4.726 -0.047 - 3TET C54 100 4.589 4.734 0.061 - 3TET C55 101 4.316 4.615 -0.151 - 3TET C56 102 4.241 4.498 -0.175 - 3TET C57 103 4.401 4.265 0.075 - 3TET C58 104 4.528 4.221 0.103 - 3TET C59 105 4.556 4.116 0.189 - 3TET C60 106 4.454 4.056 0.259 - 3TET C61 107 4.325 4.095 0.239 - 3TET C62 108 4.300 4.204 0.148 - 3TET C63 109 4.211 4.027 0.312 - 3TET N3 110 4.091 4.033 0.227 - 3TET C64 111 4.187 4.096 0.442 - 3TET C65 112 4.063 4.262 -0.176 - 3TET C66 113 4.000 4.152 -0.240 - 3TET H39 114 4.247 3.921 -0.208 - 3TET H40 115 4.370 4.126 -0.131 - 3TET H41 116 4.527 4.494 0.083 - 3TET H42 117 4.614 4.838 0.085 - 3TET H43 118 4.679 4.676 0.042 - 3TET H44 119 4.550 4.694 0.156 - 3TET H45 120 4.287 4.702 -0.211 - 3TET H46 121 4.165 4.503 -0.252 - 3TET H47 122 4.612 4.264 0.050 - 3TET H48 123 4.656 4.079 0.209 - 3TET H49 124 4.485 3.973 0.321 - 3TET H50 125 4.200 4.244 0.135 - 3TET H51 126 4.240 3.923 0.330 - 3TET H52 127 4.017 4.096 0.257 - 3TET H53 128 4.151 4.200 0.434 - 3TET H54 129 4.280 4.109 0.496 - 3TET H55 130 4.117 4.040 0.504 - 3TET H56 131 4.009 4.355 -0.161 - 3TET H57 132 3.894 4.162 -0.264 - 4TET C67 133 4.058 3.943 0.123 - 4TET O7 134 4.138 3.852 0.100 - 4TET C68 135 3.934 3.953 0.049 - 4TET C69 136 3.888 3.839 -0.022 - 4TET C70 137 3.762 3.844 -0.089 - 4TET C71 138 3.674 3.953 -0.080 - 4TET C72 139 3.545 3.958 -0.154 - 4TET C73 140 3.423 3.986 -0.095 - 4TET C74 141 3.308 3.986 -0.176 - 4TET C75 142 3.316 3.970 -0.313 - 4TET O8 143 3.207 3.978 -0.395 - 4TET C76 144 3.069 3.967 -0.347 - 4TET C77 145 3.438 3.942 -0.373 - 4TET C78 146 3.559 3.938 -0.294 - 4TET C79 147 3.414 4.024 0.047 - 4TET C80 148 3.335 4.134 0.080 - 4TET C81 149 3.332 4.175 0.216 - 4TET C82 150 3.407 4.097 0.312 - 4TET C83 151 3.469 3.979 0.277 - 4TET C84 152 3.472 3.945 0.145 - 4TET C85 153 3.545 3.894 0.378 - 4TET N4 154 3.680 3.937 0.373 - 4TET C86 155 3.546 3.742 0.350 - 4TET C87 156 3.719 4.066 -0.006 - 4TET C88 157 3.851 4.069 0.054 - 4TET H58 158 3.947 3.749 -0.032 - 4TET H59 159 3.732 3.757 -0.147 - 4TET H60 160 3.211 4.006 -0.132 - 4TET H61 161 3.035 4.070 -0.343 - 4TET H62 162 3.066 3.923 -0.246 - 4TET H63 163 3.014 3.911 -0.424 - 4TET H64 164 3.446 3.914 -0.478 - 4TET H65 165 3.654 3.911 -0.340 - 4TET H66 166 3.274 4.178 0.002 - 4TET H67 167 3.279 4.262 0.253 - 4TET H68 168 3.419 4.135 0.412 - 4TET H69 169 3.525 3.857 0.110 - 4TET H70 170 3.505 3.908 0.480 - 4TET H71 171 3.727 3.932 0.284 - 4TET H72 172 3.607 3.707 0.434 - 4TET H73 173 3.592 3.713 0.255 - 4TET H74 174 3.446 3.698 0.361 - 4TET H75 175 3.666 4.160 -0.003 - 4TET H76 176 3.893 4.154 0.106 - 5CAP C89 177 4.295 2.760 0.795 - 5CAP O9 178 4.199 2.748 0.683 - 5CAP H77 179 4.397 2.771 0.759 - 5CAP H78 180 4.294 2.676 0.866 - 5CAP H79 181 4.263 2.850 0.850 - 6CAP C90 182 3.818 4.133 0.728 - 6CAP C91 183 3.692 4.184 0.650 - 6CAP C92 184 3.722 4.321 0.584 - 6CAP C93 185 3.573 4.210 0.739 - 6CAP O10 186 3.660 4.080 0.557 - 6CAP C94 187 3.727 4.045 0.445 - 6CAP O11 188 3.838 4.097 0.411 - 6CAP H80 189 3.790 4.043 0.784 - 6CAP H81 190 3.868 4.209 0.789 - 6CAP H82 191 3.890 4.106 0.651 - 6CAP H83 192 3.731 4.395 0.664 - 6CAP H84 193 3.641 4.348 0.516 - 6CAP H85 194 3.819 4.334 0.534 - 6CAP H86 195 3.543 4.121 0.795 - 6CAP H87 196 3.583 4.299 0.800 - 6CAP H88 197 3.486 4.233 0.677 - 4.36687 4.36687 4.36687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 80000.0 - 197 - 1TET C1 1 3.781 2.594 0.427 - 1TET O1 2 3.772 2.610 0.548 - 1TET C2 3 3.871 2.677 0.355 - 1TET C3 4 3.884 2.656 0.215 - 1TET C4 5 3.980 2.728 0.148 - 1TET C5 6 4.055 2.834 0.207 - 1TET C6 7 4.155 2.922 0.136 - 1TET C7 8 4.172 3.063 0.170 - 1TET C8 9 4.289 3.122 0.123 - 1TET C9 10 4.380 3.064 0.037 - 1TET O2 11 4.496 3.136 0.012 - 1TET C10 12 4.574 3.088 -0.093 - 1TET C11 13 4.368 2.929 0.014 - 1TET C12 14 4.258 2.858 0.064 - 1TET C13 15 4.060 3.140 0.224 - 1TET C14 16 4.082 3.227 0.335 - 1TET C15 17 3.981 3.296 0.407 - 1TET C16 18 3.854 3.284 0.355 - 1TET C17 19 3.823 3.211 0.238 - 1TET C18 20 3.929 3.136 0.176 - 1TET C19 21 3.685 3.194 0.183 - 1TET N1 22 3.667 3.291 0.076 - 1TET C20 23 3.567 3.236 0.278 - 1TET C21 24 4.043 2.851 0.345 - 1TET C22 25 3.951 2.779 0.417 - 1TET H1 26 3.823 2.582 0.164 - 1TET H2 27 4.005 2.708 0.044 - 1TET H3 28 4.305 3.226 0.152 - 1TET H4 29 4.511 3.051 -0.175 - 1TET H5 30 4.644 3.007 -0.071 - 1TET H6 31 4.628 3.174 -0.134 - 1TET H7 32 4.445 2.872 -0.035 - 1TET H8 33 4.251 2.750 0.050 - 1TET H9 34 4.178 3.250 0.380 - 1TET H10 35 4.012 3.353 0.495 - 1TET H11 36 3.774 3.335 0.406 - 1TET H12 37 3.911 3.076 0.087 - 1TET H13 38 3.689 3.091 0.148 - 1TET H14 39 3.719 3.378 0.069 - 1TET H15 40 3.576 3.345 0.291 - 1TET H16 41 3.581 3.186 0.374 - 1TET H17 42 3.470 3.212 0.233 - 1TET H18 43 4.115 2.913 0.399 - 1TET H19 44 3.943 2.800 0.522 - 2TET C23 45 3.593 3.267 -0.035 - 2TET O3 46 3.512 3.176 -0.027 - 2TET C24 47 3.596 3.352 -0.154 - 2TET C25 48 3.694 3.452 -0.180 - 2TET C26 49 3.698 3.517 -0.304 - 2TET C27 50 3.606 3.490 -0.402 - 2TET C28 51 3.615 3.542 -0.541 - 2TET C29 52 3.724 3.511 -0.629 - 2TET C30 53 3.720 3.569 -0.758 - 2TET C31 54 3.607 3.637 -0.812 - 2TET O4 55 3.572 3.668 -0.940 - 2TET C32 56 3.678 3.633 -1.027 - 2TET C33 57 3.510 3.670 -0.722 - 2TET C34 58 3.506 3.624 -0.588 - 2TET C35 59 3.844 3.439 -0.581 - 2TET C36 60 3.841 3.316 -0.520 - 2TET C37 61 3.960 3.255 -0.465 - 2TET C38 62 4.086 3.305 -0.486 - 2TET C39 63 4.098 3.424 -0.557 - 2TET C40 64 3.975 3.491 -0.601 - 2TET C41 65 4.234 3.469 -0.595 - 2TET N2 66 4.245 3.574 -0.498 - 2TET C42 67 4.253 3.515 -0.745 - 2TET C43 68 3.502 3.408 -0.369 - 2TET C44 69 3.492 3.347 -0.248 - 2TET H20 70 3.779 3.477 -0.117 - 2TET H21 71 3.778 3.587 -0.332 - 2TET H22 72 3.804 3.530 -0.816 - 2TET H23 73 3.701 3.526 -1.022 - 2TET H24 74 3.773 3.682 -1.003 - 2TET H25 75 3.651 3.651 -1.132 - 2TET H26 76 3.416 3.715 -0.754 - 2TET H27 77 3.425 3.642 -0.518 - 2TET H28 78 3.748 3.263 -0.500 - 2TET H29 79 3.951 3.164 -0.407 - 2TET H30 80 4.169 3.253 -0.439 - 2TET H31 81 3.987 3.589 -0.647 - 2TET H32 82 4.307 3.390 -0.578 - 2TET H33 83 4.165 3.579 -0.434 - 2TET H34 84 4.356 3.545 -0.767 - 2TET H35 85 4.190 3.603 -0.762 - 2TET H36 86 4.228 3.435 -0.814 - 2TET H37 87 3.421 3.394 -0.441 - 2TET H38 88 3.410 3.278 -0.230 - 3TET C45 89 4.364 3.624 -0.458 - 3TET O5 90 4.468 3.588 -0.512 - 3TET C46 91 4.375 3.734 -0.357 - 3TET C47 92 4.270 3.778 -0.285 - 3TET C48 93 4.278 3.863 -0.174 - 3TET C49 94 4.403 3.911 -0.133 - 3TET C50 95 4.412 4.006 -0.018 - 3TET C51 96 4.380 3.968 0.113 - 3TET C52 97 4.393 4.063 0.223 - 3TET C53 98 4.437 4.194 0.198 - 3TET O6 99 4.442 4.283 0.300 - 3TET C54 100 4.406 4.419 0.281 - 3TET C55 101 4.466 4.230 0.063 - 3TET C56 102 4.458 4.134 -0.038 - 3TET C57 103 4.337 3.832 0.141 - 3TET C58 104 4.421 3.723 0.121 - 3TET C59 105 4.385 3.589 0.154 - 3TET C60 106 4.268 3.566 0.218 - 3TET C61 107 4.173 3.669 0.232 - 3TET C62 108 4.209 3.800 0.195 - 3TET C63 109 4.040 3.642 0.288 - 3TET N3 110 3.933 3.710 0.207 - 3TET C64 111 4.043 3.674 0.434 - 3TET C65 112 4.509 3.894 -0.227 - 3TET C66 113 4.497 3.804 -0.330 - 3TET H39 114 4.177 3.735 -0.323 - 3TET H40 115 4.189 3.882 -0.114 - 3TET H41 116 4.367 4.043 0.326 - 3TET H42 117 4.333 4.427 0.200 - 3TET H43 118 4.501 4.469 0.254 - 3TET H44 119 4.362 4.461 0.371 - 3TET H45 120 4.505 4.329 0.040 - 3TET H46 121 4.491 4.166 -0.137 - 3TET H47 122 4.518 3.746 0.078 - 3TET H48 123 4.464 3.517 0.135 - 3TET H49 124 4.237 3.465 0.244 - 3TET H50 125 4.139 3.882 0.211 - 3TET H51 126 4.028 3.534 0.284 - 3TET H52 127 3.907 3.807 0.228 - 3TET H53 128 3.952 3.663 0.493 - 3TET H54 129 4.074 3.779 0.448 - 3TET H55 130 4.115 3.604 0.480 - 3TET H56 131 4.604 3.943 -0.215 - 3TET H57 132 4.583 3.777 -0.391 - 4TET C67 133 3.842 3.641 0.134 - 4TET O7 134 3.843 3.516 0.116 - 4TET C68 135 3.732 3.720 0.075 - 4TET C69 136 3.600 3.672 0.058 - 4TET C70 137 3.509 3.733 -0.016 - 4TET C71 138 3.531 3.861 -0.076 - 4TET C72 139 3.426 3.915 -0.171 - 4TET C73 140 3.387 4.056 -0.176 - 4TET C74 141 3.303 4.096 -0.273 - 4TET C75 142 3.247 4.004 -0.360 - 4TET O8 143 3.136 4.044 -0.433 - 4TET C76 144 3.106 3.970 -0.554 - 4TET C77 145 3.287 3.871 -0.356 - 4TET C78 146 3.374 3.825 -0.262 - 4TET C79 147 3.434 4.150 -0.076 - 4TET C80 148 3.477 4.279 -0.123 - 4TET C81 149 3.538 4.375 -0.037 - 4TET C82 150 3.548 4.340 0.096 - 4TET C83 151 3.519 4.209 0.142 - 4TET C84 152 3.452 4.120 0.058 - 4TET C85 153 3.549 4.178 0.284 - 4TET N4 154 3.641 4.062 0.292 - 4TET C86 155 3.420 4.147 0.367 - 4TET C87 156 3.659 3.918 -0.046 - 4TET C88 157 3.760 3.854 0.024 - 4TET H58 158 3.578 3.574 0.099 - 4TET H59 159 3.412 3.687 -0.032 - 4TET H60 160 3.265 4.198 -0.274 - 4TET H61 161 3.192 3.944 -0.616 - 4TET H62 162 3.046 4.032 -0.621 - 4TET H63 163 3.054 3.877 -0.527 - 4TET H64 164 3.237 3.802 -0.421 - 4TET H65 165 3.408 3.722 -0.260 - 4TET H66 166 3.461 4.304 -0.226 - 4TET H67 167 3.574 4.469 -0.076 - 4TET H68 168 3.594 4.415 0.159 - 4TET H69 169 3.406 4.028 0.095 - 4TET H70 170 3.590 4.269 0.331 - 4TET H71 171 3.645 4.001 0.211 - 4TET H72 172 3.368 4.062 0.324 - 4TET H73 173 3.356 4.235 0.369 - 4TET H74 174 3.439 4.115 0.470 - 4TET H75 175 3.691 4.010 -0.097 - 4TET H76 176 3.858 3.896 0.044 - 5CAP C89 177 3.610 2.437 0.431 - 5CAP O9 178 3.717 2.503 0.357 - 5CAP H77 179 3.543 2.392 0.357 - 5CAP H78 180 3.540 2.489 0.496 - 5CAP H79 181 3.653 2.351 0.484 - 6CAP C90 182 3.890 4.288 0.612 - 6CAP C91 183 3.914 4.181 0.500 - 6CAP C92 184 3.978 4.067 0.573 - 6CAP C93 185 3.998 4.231 0.386 - 6CAP O10 186 3.783 4.157 0.453 - 6CAP C94 187 3.763 4.070 0.357 - 6CAP O11 188 3.839 3.981 0.325 - 6CAP H80 189 3.803 4.260 0.670 - 6CAP H81 190 3.861 4.383 0.567 - 6CAP H82 191 3.973 4.292 0.683 - 6CAP H83 192 3.918 4.030 0.656 - 6CAP H84 193 4.072 4.103 0.616 - 6CAP H85 194 4.005 3.981 0.511 - 6CAP H86 195 3.945 4.312 0.335 - 6CAP H87 196 4.098 4.263 0.418 - 6CAP H88 197 4.015 4.150 0.315 - 4.34490 4.34490 4.34490 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100000.0 - 197 - 1TET C1 1 3.828 2.598 0.531 - 1TET O1 2 3.883 2.625 0.640 - 1TET C2 3 3.898 2.653 0.419 - 1TET C3 4 3.993 2.750 0.431 - 1TET C4 5 4.078 2.792 0.328 - 1TET C5 6 4.058 2.737 0.199 - 1TET C6 7 4.139 2.784 0.085 - 1TET C7 8 4.173 2.921 0.059 - 1TET C8 9 4.249 2.948 -0.059 - 1TET C9 10 4.302 2.843 -0.134 - 1TET O2 11 4.389 2.869 -0.244 - 1TET C10 12 4.439 2.762 -0.322 - 1TET C11 13 4.274 2.715 -0.097 - 1TET C12 14 4.197 2.680 0.014 - 1TET C13 15 4.122 3.034 0.133 - 1TET C14 16 4.207 3.140 0.171 - 1TET C15 17 4.166 3.247 0.241 - 1TET C16 18 4.033 3.250 0.276 - 1TET C17 19 3.939 3.163 0.234 - 1TET C18 20 3.982 3.053 0.159 - 1TET C19 21 3.792 3.173 0.264 - 1TET N1 22 3.738 3.243 0.152 - 1TET C20 23 3.754 3.241 0.402 - 1TET C21 24 3.964 2.637 0.188 - 1TET C22 25 3.893 2.587 0.294 - 1TET H1 26 4.003 2.804 0.525 - 1TET H2 27 4.152 2.867 0.355 - 1TET H3 28 4.246 3.051 -0.092 - 1TET H4 29 4.355 2.726 -0.382 - 1TET H5 30 4.483 2.685 -0.257 - 1TET H6 31 4.521 2.790 -0.389 - 1TET H7 32 4.323 2.632 -0.145 - 1TET H8 33 4.186 2.574 0.028 - 1TET H9 34 4.308 3.135 0.134 - 1TET H10 35 4.241 3.318 0.277 - 1TET H11 36 3.997 3.330 0.339 - 1TET H12 37 3.922 2.971 0.121 - 1TET H13 38 3.749 3.072 0.266 - 1TET H14 39 3.776 3.337 0.141 - 1TET H15 40 3.766 3.350 0.390 - 1TET H16 41 3.815 3.206 0.486 - 1TET H17 42 3.652 3.209 0.424 - 1TET H18 43 3.950 2.578 0.097 - 1TET H19 44 3.828 2.504 0.269 - 2TET C23 45 3.670 3.187 0.051 - 2TET O3 46 3.638 3.067 0.058 - 2TET C24 47 3.642 3.256 -0.073 - 2TET C25 48 3.703 3.377 -0.110 - 2TET C26 49 3.677 3.441 -0.228 - 2TET C27 50 3.594 3.387 -0.327 - 2TET C28 51 3.574 3.446 -0.462 - 2TET C29 52 3.679 3.494 -0.548 - 2TET C30 53 3.636 3.564 -0.661 - 2TET C31 54 3.503 3.583 -0.705 - 2TET O4 55 3.468 3.642 -0.823 - 2TET C32 56 3.568 3.690 -0.912 - 2TET C33 57 3.409 3.523 -0.626 - 2TET C34 58 3.445 3.457 -0.507 - 2TET C35 59 3.825 3.478 -0.518 - 2TET C36 60 3.880 3.352 -0.471 - 2TET C37 61 4.014 3.322 -0.457 - 2TET C38 62 4.103 3.420 -0.487 - 2TET C39 63 4.060 3.548 -0.536 - 2TET C40 64 3.919 3.577 -0.544 - 2TET C41 65 4.164 3.648 -0.578 - 2TET N2 66 4.187 3.730 -0.459 - 2TET C42 67 4.117 3.744 -0.689 - 2TET C43 68 3.530 3.262 -0.295 - 2TET C44 69 3.555 3.202 -0.168 - 2TET H20 70 3.775 3.420 -0.042 - 2TET H21 71 3.740 3.528 -0.247 - 2TET H22 72 3.717 3.611 -0.717 - 2TET H23 73 3.600 3.792 -0.889 - 2TET H24 74 3.526 3.687 -1.013 - 2TET H25 75 3.655 3.623 -0.917 - 2TET H26 76 3.305 3.530 -0.653 - 2TET H27 77 3.367 3.425 -0.439 - 2TET H28 78 3.813 3.266 -0.457 - 2TET H29 79 4.045 3.224 -0.425 - 2TET H30 80 4.208 3.393 -0.477 - 2TET H31 81 3.876 3.672 -0.574 - 2TET H32 82 4.258 3.605 -0.613 - 2TET H33 83 4.128 3.812 -0.444 - 2TET H34 84 4.048 3.821 -0.653 - 2TET H35 85 4.073 3.697 -0.777 - 2TET H36 86 4.212 3.787 -0.723 - 2TET H37 87 3.471 3.213 -0.371 - 2TET H38 88 3.502 3.111 -0.143 - 3TET C45 89 4.295 3.712 -0.375 - 3TET O5 90 4.371 3.622 -0.408 - 3TET C46 91 4.315 3.800 -0.258 - 3TET C47 92 4.212 3.874 -0.204 - 3TET C48 93 4.237 3.964 -0.099 - 3TET C49 94 4.360 3.972 -0.036 - 3TET C50 95 4.365 4.057 0.086 - 3TET C51 96 4.320 4.020 0.204 - 3TET C52 97 4.309 4.113 0.308 - 3TET C53 98 4.341 4.248 0.296 - 3TET O6 99 4.313 4.329 0.398 - 3TET C54 100 4.352 4.467 0.384 - 3TET C55 101 4.403 4.288 0.172 - 3TET C56 102 4.413 4.190 0.072 - 3TET C57 103 4.278 3.880 0.235 - 3TET C58 104 4.358 3.769 0.201 - 3TET C59 105 4.320 3.639 0.228 - 3TET C60 106 4.199 3.623 0.289 - 3TET C61 107 4.112 3.727 0.314 - 3TET C62 108 4.151 3.860 0.289 - 3TET C63 109 3.980 3.687 0.376 - 3TET N3 110 3.878 3.737 0.281 - 3TET C64 111 3.947 3.757 0.505 - 3TET C65 112 4.463 3.899 -0.090 - 3TET C66 113 4.443 3.818 -0.202 - 3TET H39 114 4.113 3.866 -0.249 - 3TET H40 115 4.150 4.013 -0.058 - 3TET H41 116 4.275 4.082 0.406 - 3TET H42 117 4.342 4.521 0.478 - 3TET H43 118 4.299 4.528 0.310 - 3TET H44 119 4.460 4.463 0.364 - 3TET H45 120 4.435 4.389 0.150 - 3TET H46 121 4.460 4.219 -0.022 - 3TET H47 122 4.456 3.783 0.154 - 3TET H48 123 4.386 3.554 0.209 - 3TET H49 124 4.159 3.521 0.294 - 3TET H50 125 4.086 3.945 0.306 - 3TET H51 126 3.973 3.580 0.387 - 3TET H52 127 3.864 3.837 0.278 - 3TET H53 128 3.854 3.722 0.549 - 3TET H54 129 3.944 3.867 0.492 - 3TET H55 130 4.027 3.739 0.577 - 3TET H56 131 4.564 3.910 -0.051 - 3TET H57 132 4.531 3.773 -0.248 - 4TET C67 133 3.818 3.661 0.185 - 4TET O7 134 3.834 3.535 0.179 - 4TET C68 135 3.740 3.730 0.077 - 4TET C69 136 3.627 3.671 0.023 - 4TET C70 137 3.563 3.731 -0.081 - 4TET C71 138 3.611 3.847 -0.138 - 4TET C72 139 3.536 3.905 -0.250 - 4TET C73 140 3.499 4.040 -0.265 - 4TET C74 141 3.418 4.077 -0.374 - 4TET C75 142 3.386 3.992 -0.477 - 4TET O8 143 3.331 4.046 -0.587 - 4TET C76 144 3.256 3.957 -0.670 - 4TET C77 145 3.424 3.853 -0.461 - 4TET C78 146 3.498 3.815 -0.354 - 4TET C79 147 3.519 4.141 -0.165 - 4TET C80 148 3.555 4.268 -0.217 - 4TET C81 149 3.575 4.374 -0.130 - 4TET C82 150 3.563 4.353 0.005 - 4TET C83 151 3.526 4.231 0.061 - 4TET C84 152 3.502 4.124 -0.029 - 4TET C85 153 3.527 4.213 0.204 - 4TET N4 154 3.611 4.098 0.237 - 4TET C86 155 3.386 4.195 0.262 - 4TET C87 156 3.728 3.910 -0.091 - 4TET C88 157 3.798 3.847 0.015 - 4TET H58 158 3.591 3.578 0.067 - 4TET H59 159 3.479 3.679 -0.125 - 4TET H60 160 3.379 4.177 -0.378 - 4TET H61 161 3.333 3.903 -0.724 - 4TET H62 162 3.197 4.009 -0.745 - 4TET H63 163 3.189 3.886 -0.619 - 4TET H64 164 3.413 3.783 -0.543 - 4TET H65 165 3.526 3.709 -0.350 - 4TET H66 166 3.566 4.290 -0.322 - 4TET H67 167 3.607 4.467 -0.176 - 4TET H68 168 3.579 4.434 0.076 - 4TET H69 169 3.476 4.026 0.013 - 4TET H70 170 3.569 4.307 0.240 - 4TET H71 171 3.593 4.004 0.204 - 4TET H72 172 3.335 4.110 0.215 - 4TET H73 173 3.324 4.282 0.236 - 4TET H74 174 3.380 4.174 0.368 - 4TET H75 175 3.760 4.002 -0.139 - 4TET H76 176 3.891 3.888 0.054 - 5CAP C89 177 3.645 2.482 0.633 - 5CAP O9 178 3.725 2.518 0.512 - 5CAP H77 179 3.619 2.573 0.686 - 5CAP H78 180 3.695 2.416 0.705 - 5CAP H79 181 3.552 2.438 0.598 - 6CAP C90 182 3.992 4.216 0.208 - 6CAP C91 183 3.923 4.261 0.333 - 6CAP C92 184 3.936 4.411 0.331 - 6CAP C93 185 3.988 4.194 0.456 - 6CAP O10 186 3.779 4.229 0.332 - 6CAP C94 187 3.737 4.110 0.289 - 6CAP O11 188 3.789 4.002 0.313 - 6CAP H80 189 3.923 4.245 0.128 - 6CAP H81 190 4.010 4.107 0.209 - 6CAP H82 191 4.087 4.268 0.196 - 6CAP H83 192 3.904 4.452 0.234 - 6CAP H84 193 4.039 4.444 0.346 - 6CAP H85 194 3.874 4.456 0.410 - 6CAP H86 195 3.943 4.223 0.552 - 6CAP H87 196 3.980 4.085 0.447 - 6CAP H88 197 4.094 4.212 0.461 - 4.35321 4.35321 4.35321 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 104000.0 - 197 - 1TET C1 1 4.315 3.083 0.749 - 1TET O1 2 4.434 3.081 0.789 - 1TET C2 3 4.286 2.989 0.636 - 1TET C3 4 4.386 2.900 0.581 - 1TET C4 5 4.346 2.812 0.482 - 1TET C5 6 4.215 2.801 0.434 - 1TET C6 7 4.172 2.717 0.330 - 1TET C7 8 4.102 2.760 0.215 - 1TET C8 9 4.065 2.658 0.125 - 1TET C9 10 4.077 2.524 0.142 - 1TET O2 11 4.031 2.435 0.045 - 1TET C10 12 4.028 2.290 0.074 - 1TET C11 13 4.158 2.487 0.249 - 1TET C12 14 4.198 2.578 0.347 - 1TET C13 15 4.079 2.900 0.173 - 1TET C14 16 4.182 2.994 0.183 - 1TET C15 17 4.158 3.131 0.158 - 1TET C16 18 4.034 3.174 0.118 - 1TET C17 19 3.928 3.083 0.092 - 1TET C18 20 3.960 2.945 0.121 - 1TET C19 21 3.791 3.121 0.041 - 1TET N1 22 3.799 3.208 -0.076 - 1TET C20 23 3.714 3.205 0.152 - 1TET C21 24 4.116 2.886 0.490 - 1TET C22 25 4.157 2.977 0.591 - 1TET H1 26 4.486 2.900 0.623 - 1TET H2 27 4.418 2.736 0.451 - 1TET H3 28 4.012 2.687 0.035 - 1TET H4 29 4.123 2.238 0.098 - 1TET H5 30 4.005 2.238 -0.020 - 1TET H6 31 3.955 2.270 0.151 - 1TET H7 32 4.168 2.382 0.275 - 1TET H8 33 4.251 2.550 0.438 - 1TET H9 34 4.281 2.964 0.215 - 1TET H10 35 4.246 3.193 0.170 - 1TET H11 36 4.031 3.279 0.091 - 1TET H12 37 3.879 2.874 0.131 - 1TET H13 38 3.745 3.028 0.009 - 1TET H14 39 3.785 3.307 -0.057 - 1TET H15 40 3.619 3.248 0.115 - 1TET H16 41 3.774 3.282 0.200 - 1TET H17 42 3.681 3.140 0.234 - 1TET H18 43 4.015 2.882 0.454 - 1TET H19 44 4.072 3.029 0.634 - 2TET C23 45 3.774 3.162 -0.203 - 2TET O3 46 3.781 3.038 -0.233 - 2TET C24 47 3.732 3.250 -0.312 - 2TET C25 48 3.788 3.376 -0.322 - 2TET C26 49 3.756 3.465 -0.425 - 2TET C27 50 3.657 3.427 -0.522 - 2TET C28 51 3.617 3.530 -0.623 - 2TET C29 52 3.711 3.616 -0.692 - 2TET C30 53 3.655 3.714 -0.771 - 2TET C31 54 3.517 3.727 -0.797 - 2TET O4 55 3.480 3.829 -0.876 - 2TET C32 56 3.366 3.815 -0.958 - 2TET C33 57 3.433 3.641 -0.733 - 2TET C34 58 3.483 3.546 -0.649 - 2TET C35 59 3.855 3.596 -0.683 - 2TET C36 60 3.919 3.469 -0.700 - 2TET C37 61 4.060 3.455 -0.673 - 2TET C38 62 4.138 3.567 -0.638 - 2TET C39 63 4.076 3.691 -0.637 - 2TET C40 64 3.939 3.702 -0.655 - 2TET C41 65 4.158 3.813 -0.622 - 2TET N2 66 4.170 3.845 -0.479 - 2TET C42 67 4.106 3.934 -0.705 - 2TET C43 68 3.599 3.301 -0.513 - 2TET C44 69 3.638 3.213 -0.410 - 2TET H20 70 3.873 3.406 -0.261 - 2TET H21 71 3.793 3.566 -0.425 - 2TET H22 72 3.712 3.788 -0.826 - 2TET H23 73 3.340 3.711 -0.980 - 2TET H24 74 3.392 3.866 -1.052 - 2TET H25 75 3.280 3.864 -0.913 - 2TET H26 76 3.329 3.666 -0.748 - 2TET H27 77 3.407 3.486 -0.601 - 2TET H28 78 3.860 3.393 -0.750 - 2TET H29 79 4.115 3.362 -0.688 - 2TET H30 80 4.245 3.557 -0.625 - 2TET H31 81 3.875 3.791 -0.652 - 2TET H32 82 4.254 3.794 -0.671 - 2TET H33 83 4.084 3.831 -0.425 - 2TET H34 84 4.171 4.020 -0.691 - 2TET H35 85 4.010 3.967 -0.666 - 2TET H36 86 4.104 3.913 -0.813 - 2TET H37 87 3.527 3.271 -0.588 - 2TET H38 88 3.592 3.116 -0.407 - 3TET C45 89 4.288 3.869 -0.412 - 3TET O5 90 4.385 3.890 -0.485 - 3TET C46 91 4.300 3.890 -0.265 - 3TET C47 92 4.194 3.870 -0.176 - 3TET C48 93 4.204 3.901 -0.043 - 3TET C49 94 4.321 3.967 0.009 - 3TET C50 95 4.315 4.004 0.150 - 3TET C51 96 4.274 3.923 0.258 - 3TET C52 97 4.273 3.981 0.383 - 3TET C53 98 4.301 4.116 0.408 - 3TET O6 99 4.294 4.153 0.541 - 3TET C54 100 4.296 4.294 0.573 - 3TET C55 101 4.343 4.196 0.298 - 3TET C56 102 4.348 4.140 0.167 - 3TET C57 103 4.244 3.779 0.247 - 3TET C58 104 4.344 3.686 0.246 - 3TET C59 105 4.312 3.553 0.235 - 3TET C60 106 4.180 3.521 0.223 - 3TET C61 107 4.069 3.613 0.224 - 3TET C62 108 4.111 3.743 0.241 - 3TET C63 109 3.927 3.561 0.218 - 3TET N3 110 3.858 3.643 0.126 - 3TET C64 111 3.865 3.584 0.354 - 3TET C65 112 4.423 3.994 -0.080 - 3TET C66 113 4.413 3.955 -0.214 - 3TET H39 114 4.104 3.817 -0.206 - 3TET H40 115 4.118 3.882 0.019 - 3TET H41 116 4.246 3.920 0.469 - 3TET H42 117 4.320 4.310 0.679 - 3TET H43 118 4.193 4.325 0.556 - 3TET H44 119 4.370 4.352 0.517 - 3TET H45 120 4.361 4.302 0.315 - 3TET H46 121 4.382 4.197 0.082 - 3TET H47 122 4.451 3.708 0.241 - 3TET H48 123 4.389 3.479 0.225 - 3TET H49 124 4.157 3.415 0.214 - 3TET H50 125 4.040 3.825 0.245 - 3TET H51 126 3.924 3.455 0.190 - 3TET H52 127 3.850 3.742 0.151 - 3TET H53 128 3.758 3.605 0.346 - 3TET H54 129 3.912 3.669 0.405 - 3TET H55 130 3.882 3.490 0.407 - 3TET H56 131 4.514 4.047 -0.055 - 3TET H57 132 4.494 3.982 -0.281 - 4TET C67 133 3.793 3.598 0.007 - 4TET O7 134 3.804 3.478 -0.020 - 4TET C68 135 3.713 3.687 -0.076 - 4TET C69 136 3.602 3.639 -0.155 - 4TET C70 137 3.536 3.720 -0.242 - 4TET C71 138 3.578 3.851 -0.261 - 4TET C72 139 3.498 3.936 -0.352 - 4TET C73 140 3.465 4.065 -0.321 - 4TET C74 141 3.389 4.142 -0.409 - 4TET C75 142 3.342 4.091 -0.529 - 4TET O8 143 3.261 4.153 -0.620 - 4TET C76 144 3.223 4.290 -0.598 - 4TET C77 145 3.373 3.954 -0.563 - 4TET C78 146 3.448 3.878 -0.472 - 4TET C79 147 3.504 4.127 -0.188 - 4TET C80 148 3.567 4.254 -0.193 - 4TET C81 149 3.602 4.312 -0.070 - 4TET C82 150 3.577 4.250 0.052 - 4TET C83 151 3.525 4.120 0.056 - 4TET C84 152 3.491 4.061 -0.064 - 4TET C85 153 3.499 4.055 0.188 - 4TET N4 154 3.600 3.957 0.192 - 4TET C86 155 3.362 3.994 0.188 - 4TET C87 156 3.699 3.893 -0.196 - 4TET C88 157 3.764 3.819 -0.101 - 4TET H58 158 3.577 3.533 -0.144 - 4TET H59 159 3.451 3.673 -0.291 - 4TET H60 160 3.371 4.243 -0.372 - 4TET H61 161 3.172 4.306 -0.503 - 4TET H62 162 3.154 4.318 -0.678 - 4TET H63 163 3.310 4.356 -0.611 - 4TET H64 164 3.333 3.906 -0.650 - 4TET H65 165 3.473 3.774 -0.494 - 4TET H66 166 3.588 4.316 -0.279 - 4TET H67 167 3.656 4.406 -0.079 - 4TET H68 168 3.615 4.305 0.137 - 4TET H69 169 3.447 3.961 -0.068 - 4TET H70 170 3.503 4.131 0.267 - 4TET H71 171 3.632 3.932 0.098 - 4TET H72 172 3.359 3.905 0.125 - 4TET H73 173 3.297 4.072 0.145 - 4TET H74 174 3.331 3.966 0.289 - 4TET H75 175 3.731 3.994 -0.217 - 4TET H76 176 3.859 3.849 -0.059 - 5CAP C89 177 4.247 3.261 0.893 - 5CAP O9 178 4.219 3.175 0.787 - 5CAP H77 179 4.281 3.206 0.980 - 5CAP H78 180 4.166 3.326 0.926 - 5CAP H79 181 4.337 3.318 0.871 - 6CAP C90 182 3.929 4.159 0.370 - 6CAP C91 183 3.834 4.086 0.459 - 6CAP C92 184 3.787 4.174 0.576 - 6CAP C93 185 3.906 3.965 0.522 - 6CAP O10 186 3.709 4.052 0.392 - 6CAP C94 187 3.713 3.981 0.272 - 6CAP O11 188 3.809 3.922 0.230 - 6CAP H80 189 3.879 4.230 0.303 - 6CAP H81 190 4.001 4.091 0.323 - 6CAP H82 191 3.996 4.224 0.428 - 6CAP H83 192 3.723 4.259 0.558 - 6CAP H84 193 3.869 4.212 0.639 - 6CAP H85 194 3.738 4.110 0.651 - 6CAP H86 195 3.845 3.902 0.587 - 6CAP H87 196 3.954 3.901 0.447 - 6CAP H88 197 3.988 4.002 0.584 - 4.34905 4.34905 4.34905 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 108000.0 - 197 - 1TET C1 1 4.536 2.867 0.608 - 1TET O1 2 4.640 2.801 0.604 - 1TET C2 3 4.430 2.822 0.513 - 1TET C3 4 4.461 2.739 0.402 - 1TET C4 5 4.359 2.714 0.305 - 1TET C5 6 4.226 2.756 0.319 - 1TET C6 7 4.116 2.701 0.235 - 1TET C7 8 4.020 2.785 0.169 - 1TET C8 9 3.921 2.720 0.085 - 1TET C9 10 3.919 2.583 0.057 - 1TET O2 11 3.832 2.536 -0.042 - 1TET C10 12 3.826 2.396 -0.066 - 1TET C11 13 4.011 2.505 0.127 - 1TET C12 14 4.103 2.561 0.212 - 1TET C13 15 4.022 2.931 0.162 - 1TET C14 16 4.130 3.014 0.144 - 1TET C15 17 4.118 3.151 0.135 - 1TET C16 18 3.996 3.214 0.147 - 1TET C17 19 3.885 3.139 0.176 - 1TET C18 20 3.899 3.001 0.180 - 1TET C19 21 3.753 3.204 0.189 - 1TET N1 22 3.713 3.269 0.067 - 1TET C20 23 3.749 3.297 0.309 - 1TET C21 24 4.197 2.850 0.419 - 1TET C22 25 4.295 2.874 0.518 - 1TET H1 26 4.562 2.701 0.390 - 1TET H2 27 4.383 2.646 0.224 - 1TET H3 28 3.855 2.781 0.025 - 1TET H4 29 3.802 2.344 0.028 - 1TET H5 30 3.916 2.346 -0.105 - 1TET H6 31 3.745 2.374 -0.135 - 1TET H7 32 4.008 2.397 0.112 - 1TET H8 33 4.177 2.504 0.267 - 1TET H9 34 4.232 2.977 0.135 - 1TET H10 35 4.208 3.208 0.116 - 1TET H11 36 3.988 3.323 0.147 - 1TET H12 37 3.802 2.954 0.191 - 1TET H13 38 3.676 3.130 0.213 - 1TET H14 39 3.762 3.358 0.053 - 1TET H15 40 3.781 3.238 0.396 - 1TET H16 41 3.642 3.316 0.317 - 1TET H17 42 3.804 3.390 0.305 - 1TET H18 43 4.094 2.884 0.427 - 1TET H19 44 4.273 2.937 0.603 - 2TET C23 45 3.679 3.208 -0.046 - 2TET O3 46 3.656 3.087 -0.048 - 2TET C24 47 3.666 3.276 -0.170 - 2TET C25 48 3.751 3.385 -0.201 - 2TET C26 49 3.735 3.455 -0.321 - 2TET C27 50 3.643 3.419 -0.415 - 2TET C28 51 3.617 3.502 -0.537 - 2TET C29 52 3.720 3.553 -0.619 - 2TET C30 53 3.682 3.634 -0.726 - 2TET C31 54 3.557 3.657 -0.761 - 2TET O4 55 3.548 3.748 -0.865 - 2TET C32 56 3.414 3.797 -0.890 - 2TET C33 57 3.457 3.601 -0.688 - 2TET C34 58 3.485 3.536 -0.567 - 2TET C35 59 3.858 3.521 -0.603 - 2TET C36 60 3.895 3.389 -0.586 - 2TET C37 61 4.024 3.347 -0.559 - 2TET C38 62 4.124 3.439 -0.571 - 2TET C39 63 4.094 3.575 -0.605 - 2TET C40 64 3.961 3.620 -0.611 - 2TET C41 65 4.212 3.672 -0.636 - 2TET N2 66 4.217 3.763 -0.523 - 2TET C42 67 4.183 3.756 -0.757 - 2TET C43 68 3.556 3.313 -0.385 - 2TET C44 69 3.566 3.245 -0.266 - 2TET H20 70 3.829 3.417 -0.135 - 2TET H21 71 3.796 3.544 -0.338 - 2TET H22 72 3.758 3.685 -0.786 - 2TET H23 73 3.420 3.867 -0.973 - 2TET H24 74 3.369 3.849 -0.806 - 2TET H25 75 3.349 3.717 -0.929 - 2TET H26 76 3.355 3.630 -0.713 - 2TET H27 77 3.405 3.519 -0.496 - 2TET H28 78 3.825 3.306 -0.581 - 2TET H29 79 4.047 3.241 -0.551 - 2TET H30 80 4.230 3.413 -0.562 - 2TET H31 81 3.935 3.726 -0.622 - 2TET H32 82 4.303 3.615 -0.647 - 2TET H33 83 4.132 3.778 -0.468 - 2TET H34 84 4.222 3.712 -0.850 - 2TET H35 85 4.234 3.853 -0.755 - 2TET H36 86 4.077 3.776 -0.773 - 2TET H37 87 3.472 3.295 -0.452 - 2TET H38 88 3.509 3.152 -0.258 - 3TET C45 89 4.329 3.813 -0.458 - 3TET O5 90 4.439 3.797 -0.510 - 3TET C46 91 4.321 3.887 -0.328 - 3TET C47 92 4.197 3.911 -0.262 - 3TET C48 93 4.191 3.968 -0.132 - 3TET C49 94 4.309 4.002 -0.061 - 3TET C50 95 4.294 4.084 0.066 - 3TET C51 96 4.252 4.022 0.188 - 3TET C52 97 4.231 4.102 0.305 - 3TET C53 98 4.258 4.239 0.308 - 3TET O6 99 4.256 4.321 0.420 - 3TET C54 100 4.187 4.268 0.537 - 3TET C55 101 4.291 4.300 0.183 - 3TET C56 102 4.309 4.221 0.069 - 3TET C57 103 4.221 3.877 0.198 - 3TET C58 104 4.322 3.788 0.150 - 3TET C59 105 4.299 3.652 0.156 - 3TET C60 106 4.182 3.613 0.220 - 3TET C61 107 4.084 3.694 0.270 - 3TET C62 108 4.108 3.831 0.268 - 3TET C63 109 3.957 3.641 0.320 - 3TET N3 110 3.852 3.699 0.234 - 3TET C64 111 3.923 3.680 0.458 - 3TET C65 112 4.431 3.985 -0.130 - 3TET C66 113 4.440 3.928 -0.258 - 3TET H39 114 4.102 3.884 -0.307 - 3TET H40 115 4.096 3.989 -0.083 - 3TET H41 116 4.192 4.051 0.392 - 3TET H42 117 4.219 4.167 0.566 - 3TET H43 118 4.081 4.254 0.514 - 3TET H44 119 4.198 4.333 0.624 - 3TET H45 120 4.313 4.405 0.177 - 3TET H46 121 4.327 4.273 -0.025 - 3TET H47 122 4.418 3.834 0.125 - 3TET H48 123 4.374 3.586 0.116 - 3TET H49 124 4.174 3.505 0.212 - 3TET H50 125 4.039 3.904 0.308 - 3TET H51 126 3.953 3.533 0.311 - 3TET H52 127 3.827 3.797 0.253 - 3TET H53 128 3.999 3.646 0.529 - 3TET H54 129 3.828 3.633 0.484 - 3TET H55 130 3.911 3.787 0.479 - 3TET H56 131 4.526 4.022 -0.092 - 3TET H57 132 4.539 3.905 -0.298 - 4TET C67 133 3.818 3.652 0.109 - 4TET O7 134 3.847 3.535 0.078 - 4TET C68 135 3.753 3.736 0.008 - 4TET C69 136 3.641 3.682 -0.062 - 4TET C70 137 3.588 3.749 -0.175 - 4TET C71 138 3.642 3.881 -0.205 - 4TET C72 139 3.594 3.964 -0.320 - 4TET C73 140 3.553 4.095 -0.305 - 4TET C74 141 3.533 4.180 -0.422 - 4TET C75 142 3.522 4.124 -0.547 - 4TET O8 143 3.482 4.201 -0.650 - 4TET C76 144 3.550 4.180 -0.773 - 4TET C77 145 3.560 3.988 -0.561 - 4TET C78 146 3.592 3.906 -0.450 - 4TET C79 147 3.540 4.159 -0.170 - 4TET C80 148 3.602 4.283 -0.148 - 4TET C81 149 3.603 4.342 -0.023 - 4TET C82 150 3.534 4.271 0.081 - 4TET C83 151 3.467 4.152 0.056 - 4TET C84 152 3.472 4.098 -0.069 - 4TET C85 153 3.401 4.088 0.172 - 4TET N4 154 3.485 3.976 0.209 - 4TET C86 155 3.257 4.032 0.137 - 4TET C87 156 3.755 3.929 -0.138 - 4TET C88 157 3.806 3.858 -0.029 - 4TET H58 158 3.601 3.584 -0.038 - 4TET H59 159 3.508 3.711 -0.237 - 4TET H60 160 3.504 4.283 -0.406 - 4TET H61 161 3.520 4.253 -0.849 - 4TET H62 162 3.531 4.082 -0.818 - 4TET H63 163 3.659 4.186 -0.766 - 4TET H64 164 3.569 3.955 -0.663 - 4TET H65 165 3.622 3.803 -0.468 - 4TET H66 166 3.666 4.334 -0.220 - 4TET H67 167 3.658 4.435 -0.009 - 4TET H68 168 3.537 4.320 0.178 - 4TET H69 169 3.428 4.001 -0.089 - 4TET H70 170 3.395 4.159 0.256 - 4TET H71 171 3.513 3.921 0.128 - 4TET H72 172 3.260 3.942 0.074 - 4TET H73 173 3.200 4.100 0.073 - 4TET H74 174 3.208 3.998 0.228 - 4TET H75 175 3.797 4.026 -0.164 - 4TET H76 176 3.894 3.899 0.021 - 5CAP C89 177 4.618 3.008 0.775 - 5CAP O9 178 4.506 2.977 0.687 - 5CAP H77 179 4.713 3.004 0.722 - 5CAP H78 180 4.615 2.936 0.857 - 5CAP H79 181 4.601 3.109 0.810 - 6CAP C90 182 3.809 4.125 0.423 - 6CAP C91 183 3.672 4.100 0.486 - 6CAP C92 184 3.635 4.237 0.554 - 6CAP C93 185 3.686 3.990 0.593 - 6CAP O10 186 3.560 4.066 0.403 - 6CAP C94 187 3.575 3.972 0.312 - 6CAP O11 188 3.660 3.881 0.310 - 6CAP H80 189 3.890 4.126 0.496 - 6CAP H81 190 3.812 4.223 0.376 - 6CAP H82 191 3.827 4.048 0.347 - 6CAP H83 192 3.599 4.308 0.478 - 6CAP H84 193 3.718 4.287 0.605 - 6CAP H85 194 3.549 4.227 0.620 - 6CAP H86 195 3.729 3.896 0.559 - 6CAP H87 196 3.743 4.033 0.676 - 6CAP H88 197 3.587 3.965 0.634 - 4.35462 4.35462 4.35462 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 110000.0 - 197 - 1TET C1 1 4.255 2.613 -0.102 - 1TET O1 2 4.347 2.535 -0.079 - 1TET C2 3 4.248 2.732 -0.015 - 1TET C3 4 4.333 2.749 0.093 - 1TET C4 5 4.324 2.856 0.183 - 1TET C5 6 4.221 2.953 0.163 - 1TET C6 7 4.203 3.061 0.257 - 1TET C7 8 4.084 3.106 0.312 - 1TET C8 9 4.084 3.208 0.405 - 1TET C9 10 4.201 3.264 0.455 - 1TET O2 11 4.183 3.355 0.566 - 1TET C10 12 4.306 3.403 0.623 - 1TET C11 13 4.321 3.221 0.399 - 1TET C12 14 4.321 3.121 0.303 - 1TET C13 15 3.947 3.049 0.275 - 1TET C14 16 3.930 2.907 0.273 - 1TET C15 17 3.805 2.854 0.238 - 1TET C16 18 3.693 2.935 0.222 - 1TET C17 19 3.711 3.074 0.237 - 1TET C18 20 3.840 3.133 0.247 - 1TET C19 21 3.586 3.156 0.231 - 1TET N1 22 3.594 3.233 0.109 - 1TET C20 23 3.567 3.243 0.352 - 1TET C21 24 4.143 2.942 0.049 - 1TET C22 25 4.150 2.832 -0.037 - 1TET H1 26 4.415 2.681 0.119 - 1TET H2 27 4.387 2.854 0.271 - 1TET H3 28 3.990 3.244 0.443 - 1TET H4 29 4.344 3.313 0.675 - 1TET H5 30 4.293 3.479 0.702 - 1TET H6 31 4.387 3.434 0.558 - 1TET H7 32 4.417 3.252 0.437 - 1TET H8 33 4.421 3.084 0.283 - 1TET H9 34 4.010 2.835 0.284 - 1TET H10 35 3.791 2.747 0.240 - 1TET H11 36 3.599 2.886 0.203 - 1TET H12 37 3.854 3.241 0.245 - 1TET H13 38 3.500 3.088 0.223 - 1TET H14 39 3.632 3.328 0.114 - 1TET H15 40 3.465 3.281 0.346 - 1TET H16 41 3.642 3.323 0.353 - 1TET H17 42 3.579 3.188 0.446 - 1TET H18 43 4.066 3.017 0.031 - 1TET H19 44 4.073 2.828 -0.112 - 2TET C23 45 3.556 3.181 -0.015 - 2TET O3 46 3.519 3.061 -0.022 - 2TET C24 47 3.545 3.268 -0.141 - 2TET C25 48 3.608 3.387 -0.162 - 2TET C26 49 3.598 3.458 -0.282 - 2TET C27 50 3.522 3.409 -0.385 - 2TET C28 51 3.516 3.483 -0.514 - 2TET C29 52 3.631 3.518 -0.597 - 2TET C30 53 3.602 3.606 -0.713 - 2TET C31 54 3.473 3.660 -0.737 - 2TET O4 55 3.444 3.759 -0.827 - 2TET C32 56 3.544 3.798 -0.918 - 2TET C33 57 3.375 3.622 -0.651 - 2TET C34 58 3.394 3.539 -0.547 - 2TET C35 59 3.772 3.481 -0.568 - 2TET C36 60 3.808 3.354 -0.525 - 2TET C37 61 3.941 3.312 -0.510 - 2TET C38 62 4.047 3.408 -0.530 - 2TET C39 63 4.012 3.536 -0.576 - 2TET C40 64 3.879 3.572 -0.591 - 2TET C41 65 4.129 3.634 -0.595 - 2TET N2 66 4.153 3.714 -0.473 - 2TET C42 67 4.106 3.717 -0.725 - 2TET C43 68 3.449 3.291 -0.366 - 2TET C44 69 3.465 3.221 -0.246 - 2TET H20 70 3.673 3.435 -0.089 - 2TET H21 71 3.651 3.552 -0.296 - 2TET H22 72 3.683 3.622 -0.783 - 2TET H23 73 3.621 3.859 -0.871 - 2TET H24 74 3.502 3.869 -0.990 - 2TET H25 75 3.585 3.710 -0.969 - 2TET H26 76 3.281 3.675 -0.656 - 2TET H27 77 3.316 3.505 -0.479 - 2TET H28 78 3.734 3.276 -0.512 - 2TET H29 79 3.953 3.206 -0.492 - 2TET H30 80 4.148 3.375 -0.511 - 2TET H31 81 3.848 3.671 -0.622 - 2TET H32 82 4.216 3.571 -0.609 - 2TET H33 83 4.078 3.730 -0.405 - 2TET H34 84 4.023 3.788 -0.717 - 2TET H35 85 4.083 3.658 -0.815 - 2TET H36 86 4.193 3.774 -0.755 - 2TET H37 87 3.389 3.238 -0.440 - 2TET H38 88 3.410 3.128 -0.240 - 3TET C45 89 4.276 3.739 -0.429 - 3TET O5 90 4.370 3.726 -0.508 - 3TET C46 91 4.299 3.799 -0.298 - 3TET C47 92 4.418 3.876 -0.271 - 3TET C48 93 4.439 3.924 -0.146 - 3TET C49 94 4.351 3.903 -0.039 - 3TET C50 95 4.376 3.953 0.104 - 3TET C51 96 4.344 3.882 0.220 - 3TET C52 97 4.362 3.940 0.343 - 3TET C53 98 4.419 4.067 0.358 - 3TET O6 99 4.423 4.114 0.485 - 3TET C54 100 4.396 4.251 0.500 - 3TET C55 101 4.465 4.135 0.246 - 3TET C56 102 4.437 4.081 0.121 - 3TET C57 103 4.282 3.745 0.217 - 3TET C58 104 4.347 3.642 0.145 - 3TET C59 105 4.296 3.514 0.139 - 3TET C60 106 4.172 3.489 0.202 - 3TET C61 107 4.105 3.586 0.274 - 3TET C62 108 4.157 3.713 0.275 - 3TET C63 109 3.966 3.562 0.342 - 3TET N3 110 3.875 3.646 0.263 - 3TET C64 111 3.958 3.614 0.487 - 3TET C65 112 4.228 3.843 -0.067 - 3TET C66 113 4.205 3.791 -0.196 - 3TET H39 114 4.486 3.889 -0.354 - 3TET H40 115 4.532 3.975 -0.124 - 3TET H41 116 4.330 3.891 0.434 - 3TET H42 117 4.332 4.273 0.587 - 3TET H43 118 4.332 4.287 0.419 - 3TET H44 119 4.486 4.309 0.515 - 3TET H45 120 4.505 4.236 0.251 - 3TET H46 121 4.465 4.142 0.036 - 3TET H47 122 4.446 3.657 0.101 - 3TET H48 123 4.350 3.438 0.084 - 3TET H49 124 4.134 3.387 0.194 - 3TET H50 125 4.108 3.786 0.338 - 3TET H51 126 3.942 3.456 0.338 - 3TET H52 127 3.856 3.744 0.287 - 3TET H53 128 3.860 3.588 0.526 - 3TET H54 129 3.964 3.723 0.492 - 3TET H55 130 4.037 3.571 0.549 - 3TET H56 131 4.159 3.828 0.016 - 3TET H57 132 4.114 3.736 -0.218 - 4TET C67 133 3.777 3.597 0.182 - 4TET O7 134 3.754 3.475 0.176 - 4TET C68 135 3.720 3.681 0.083 - 4TET C69 136 3.586 3.664 0.042 - 4TET C70 137 3.531 3.736 -0.067 - 4TET C71 138 3.607 3.844 -0.122 - 4TET C72 139 3.563 3.931 -0.229 - 4TET C73 140 3.557 4.072 -0.231 - 4TET C74 141 3.511 4.140 -0.338 - 4TET C75 142 3.477 4.072 -0.456 - 4TET O8 143 3.433 4.153 -0.557 - 4TET C76 144 3.401 4.098 -0.689 - 4TET C77 145 3.485 3.929 -0.466 - 4TET C78 146 3.524 3.856 -0.350 - 4TET C79 147 3.578 4.153 -0.111 - 4TET C80 148 3.642 4.274 -0.113 - 4TET C81 149 3.652 4.354 0.001 - 4TET C82 150 3.607 4.305 0.125 - 4TET C83 151 3.538 4.184 0.132 - 4TET C84 152 3.523 4.111 0.013 - 4TET C85 153 3.498 4.120 0.260 - 4TET N4 154 3.577 4.009 0.301 - 4TET C86 155 3.349 4.080 0.263 - 4TET C87 156 3.741 3.867 -0.078 - 4TET C88 157 3.799 3.778 0.015 - 4TET H58 158 3.522 3.584 0.078 - 4TET H59 159 3.430 3.715 -0.099 - 4TET H60 160 3.490 4.246 -0.348 - 4TET H61 161 3.369 4.181 -0.752 - 4TET H62 162 3.315 4.030 -0.691 - 4TET H63 163 3.487 4.052 -0.740 - 4TET H64 164 3.471 3.883 -0.563 - 4TET H65 165 3.530 3.747 -0.346 - 4TET H66 166 3.686 4.306 -0.207 - 4TET H67 167 3.712 4.445 0.005 - 4TET H68 168 3.628 4.363 0.215 - 4TET H69 169 3.474 4.014 0.014 - 4TET H70 170 3.511 4.197 0.337 - 4TET H71 171 3.551 3.920 0.258 - 4TET H72 172 3.288 4.166 0.235 - 4TET H73 173 3.329 4.046 0.366 - 4TET H74 174 3.321 3.999 0.196 - 4TET H75 175 3.798 3.950 -0.116 - 4TET H76 176 3.904 3.790 0.040 - 5CAP C89 177 4.162 2.462 -0.251 - 5CAP O9 178 4.160 2.595 -0.197 - 5CAP H77 179 4.075 2.447 -0.316 - 5CAP H78 180 4.154 2.387 -0.170 - 5CAP H79 181 4.249 2.440 -0.313 - 6CAP C90 182 3.999 4.059 0.442 - 6CAP C91 183 3.911 4.144 0.351 - 6CAP C92 184 3.941 4.107 0.204 - 6CAP C93 185 3.947 4.288 0.374 - 6CAP O10 186 3.767 4.130 0.380 - 6CAP C94 187 3.706 4.013 0.345 - 6CAP O11 188 3.750 3.906 0.356 - 6CAP H80 189 4.102 4.086 0.419 - 6CAP H81 190 3.985 3.953 0.417 - 6CAP H82 191 3.968 4.068 0.547 - 6CAP H83 192 4.044 4.139 0.184 - 6CAP H84 193 3.885 4.167 0.131 - 6CAP H85 194 3.925 4.001 0.181 - 6CAP H86 195 4.055 4.307 0.370 - 6CAP H87 196 3.914 4.366 0.304 - 6CAP H88 197 3.920 4.323 0.475 - 4.34310 4.34310 4.34310 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 118000.0 - 197 - 1TET C1 1 4.469 2.922 0.621 - 1TET O1 2 4.592 2.899 0.626 - 1TET C2 3 4.381 2.841 0.533 - 1TET C3 4 4.425 2.727 0.462 - 1TET C4 5 4.334 2.665 0.373 - 1TET C5 6 4.204 2.710 0.357 - 1TET C6 7 4.100 2.652 0.268 - 1TET C7 8 4.007 2.726 0.191 - 1TET C8 9 3.906 2.668 0.115 - 1TET C9 10 3.887 2.529 0.118 - 1TET O2 11 3.789 2.477 0.040 - 1TET C10 12 3.754 2.335 0.049 - 1TET C11 13 3.979 2.453 0.195 - 1TET C12 14 4.077 2.515 0.269 - 1TET C13 15 4.023 2.873 0.169 - 1TET C14 16 4.151 2.931 0.153 - 1TET C15 17 4.159 3.066 0.134 - 1TET C16 18 4.045 3.147 0.126 - 1TET C17 19 3.917 3.090 0.140 - 1TET C18 20 3.903 2.956 0.162 - 1TET C19 21 3.792 3.176 0.143 - 1TET N1 22 3.773 3.243 0.012 - 1TET C20 23 3.799 3.274 0.254 - 1TET C21 24 4.162 2.820 0.433 - 1TET C22 25 4.251 2.886 0.512 - 1TET H1 26 4.529 2.695 0.463 - 1TET H2 27 4.358 2.582 0.308 - 1TET H3 28 3.843 2.729 0.051 - 1TET H4 29 3.651 2.316 0.019 - 1TET H5 30 3.775 2.301 0.151 - 1TET H6 31 3.822 2.281 -0.016 - 1TET H7 32 3.974 2.344 0.199 - 1TET H8 33 4.143 2.451 0.326 - 1TET H9 34 4.238 2.865 0.147 - 1TET H10 35 4.257 3.110 0.121 - 1TET H11 36 4.056 3.250 0.096 - 1TET H12 37 3.801 2.919 0.172 - 1TET H13 38 3.708 3.109 0.166 - 1TET H14 39 3.799 3.342 0.013 - 1TET H15 40 3.706 3.330 0.256 - 1TET H16 41 3.888 3.339 0.252 - 1TET H17 42 3.805 3.216 0.347 - 1TET H18 43 4.062 2.862 0.431 - 1TET H19 44 4.204 2.965 0.570 - 2TET C23 45 3.702 3.191 -0.093 - 2TET O3 46 3.663 3.078 -0.082 - 2TET C24 47 3.691 3.267 -0.222 - 2TET C25 48 3.801 3.355 -0.250 - 2TET C26 49 3.794 3.436 -0.367 - 2TET C27 50 3.692 3.422 -0.460 - 2TET C28 51 3.684 3.516 -0.587 - 2TET C29 52 3.799 3.567 -0.663 - 2TET C30 53 3.772 3.659 -0.759 - 2TET C31 54 3.654 3.703 -0.799 - 2TET O4 55 3.647 3.799 -0.903 - 2TET C32 56 3.517 3.845 -0.943 - 2TET C33 57 3.537 3.652 -0.732 - 2TET C34 58 3.559 3.564 -0.624 - 2TET C35 59 3.935 3.513 -0.652 - 2TET C36 60 3.970 3.379 -0.640 - 2TET C37 61 4.105 3.336 -0.647 - 2TET C38 62 4.207 3.431 -0.648 - 2TET C39 63 4.172 3.568 -0.655 - 2TET C40 64 4.037 3.610 -0.648 - 2TET C41 65 4.283 3.671 -0.652 - 2TET N2 66 4.268 3.766 -0.540 - 2TET C42 67 4.276 3.752 -0.784 - 2TET C43 68 3.592 3.332 -0.426 - 2TET C44 69 3.584 3.263 -0.307 - 2TET H20 70 3.888 3.345 -0.187 - 2TET H21 71 3.873 3.507 -0.387 - 2TET H22 72 3.855 3.698 -0.818 - 2TET H23 73 3.450 3.883 -0.866 - 2TET H24 74 3.459 3.758 -0.977 - 2TET H25 75 3.531 3.924 -1.017 - 2TET H26 76 3.431 3.675 -0.742 - 2TET H27 77 3.468 3.544 -0.568 - 2TET H28 78 3.892 3.307 -0.616 - 2TET H29 79 4.130 3.232 -0.638 - 2TET H30 80 4.311 3.400 -0.644 - 2TET H31 81 4.016 3.717 -0.657 - 2TET H32 82 4.382 3.627 -0.637 - 2TET H33 83 4.179 3.773 -0.490 - 2TET H34 84 4.251 3.687 -0.868 - 2TET H35 85 4.375 3.795 -0.798 - 2TET H36 86 4.199 3.830 -0.780 - 2TET H37 87 3.519 3.317 -0.504 - 2TET H38 88 3.508 3.185 -0.304 - 3TET C45 89 4.374 3.836 -0.479 - 3TET O5 90 4.481 3.830 -0.536 - 3TET C46 91 4.353 3.914 -0.357 - 3TET C47 92 4.235 3.902 -0.276 - 3TET C48 93 4.219 3.963 -0.157 - 3TET C49 94 4.321 4.043 -0.103 - 3TET C50 95 4.306 4.118 0.021 - 3TET C51 96 4.272 4.059 0.146 - 3TET C52 97 4.251 4.141 0.261 - 3TET C53 98 4.270 4.277 0.257 - 3TET O6 99 4.237 4.352 0.368 - 3TET C54 100 4.223 4.295 0.497 - 3TET C55 101 4.300 4.333 0.131 - 3TET C56 102 4.324 4.258 0.018 - 3TET C57 103 4.261 3.907 0.159 - 3TET C58 104 4.369 3.828 0.119 - 3TET C59 105 4.353 3.686 0.125 - 3TET C60 106 4.235 3.630 0.170 - 3TET C61 107 4.128 3.710 0.214 - 3TET C62 108 4.141 3.853 0.209 - 3TET C63 109 3.995 3.641 0.258 - 3TET N3 110 3.880 3.696 0.185 - 3TET C64 111 3.964 3.646 0.409 - 3TET C65 112 4.430 4.067 -0.183 - 3TET C66 113 4.449 4.003 -0.308 - 3TET H39 114 4.154 3.837 -0.310 - 3TET H40 115 4.124 3.940 -0.113 - 3TET H41 116 4.212 4.089 0.348 - 3TET H42 117 4.118 4.270 0.516 - 3TET H43 118 4.250 4.364 0.577 - 3TET H44 119 4.278 4.201 0.501 - 3TET H45 120 4.294 4.442 0.125 - 3TET H46 121 4.359 4.309 -0.070 - 3TET H47 122 4.464 3.868 0.087 - 3TET H48 123 4.434 3.624 0.089 - 3TET H49 124 4.224 3.522 0.169 - 3TET H50 125 4.060 3.915 0.245 - 3TET H51 126 4.005 3.533 0.241 - 3TET H52 127 3.844 3.789 0.209 - 3TET H53 128 4.041 3.597 0.469 - 3TET H54 129 3.874 3.590 0.438 - 3TET H55 130 3.945 3.749 0.440 - 3TET H56 131 4.506 4.134 -0.143 - 3TET H57 132 4.543 4.028 -0.356 - 4TET C67 133 3.833 3.643 0.069 - 4TET O7 134 3.869 3.530 0.039 - 4TET C68 135 3.739 3.724 -0.020 - 4TET C69 136 3.636 3.658 -0.084 - 4TET C70 137 3.554 3.725 -0.171 - 4TET C71 138 3.566 3.871 -0.184 - 4TET C72 139 3.486 3.946 -0.286 - 4TET C73 140 3.440 4.082 -0.279 - 4TET C74 141 3.389 4.142 -0.392 - 4TET C75 142 3.370 4.076 -0.513 - 4TET O8 143 3.305 4.114 -0.630 - 4TET C76 144 3.259 4.251 -0.639 - 4TET C77 145 3.405 3.942 -0.518 - 4TET C78 146 3.466 3.883 -0.409 - 4TET C79 147 3.450 4.161 -0.154 - 4TET C80 148 3.469 4.302 -0.161 - 4TET C81 149 3.486 4.375 -0.041 - 4TET C82 150 3.487 4.314 0.085 - 4TET C83 151 3.460 4.176 0.092 - 4TET C84 152 3.439 4.100 -0.023 - 4TET C85 153 3.447 4.111 0.228 - 4TET N4 154 3.560 4.017 0.240 - 4TET C86 155 3.308 4.048 0.242 - 4TET C87 156 3.668 3.939 -0.120 - 4TET C88 157 3.754 3.863 -0.033 - 4TET H58 158 3.632 3.550 -0.074 - 4TET H59 159 3.481 3.661 -0.220 - 4TET H60 160 3.357 4.246 -0.387 - 4TET H61 161 3.337 4.327 -0.626 - 4TET H62 162 3.176 4.263 -0.570 - 4TET H63 163 3.217 4.259 -0.740 - 4TET H64 164 3.393 3.882 -0.607 - 4TET H65 165 3.511 3.784 -0.416 - 4TET H66 166 3.482 4.352 -0.256 - 4TET H67 167 3.493 4.483 -0.044 - 4TET H68 168 3.502 4.368 0.178 - 4TET H69 169 3.419 3.993 -0.017 - 4TET H70 170 3.454 4.188 0.306 - 4TET H71 171 3.592 3.973 0.154 - 4TET H72 172 3.240 4.129 0.213 - 4TET H73 173 3.288 4.022 0.347 - 4TET H74 174 3.292 3.964 0.172 - 4TET H75 175 3.684 4.046 -0.134 - 4TET H76 176 3.832 3.917 0.022 - 5CAP C89 177 4.495 3.109 0.754 - 5CAP O9 178 4.411 3.025 0.681 - 5CAP H77 179 4.452 3.209 0.764 - 5CAP H78 180 4.590 3.130 0.703 - 5CAP H79 181 4.510 3.074 0.855 - 6CAP C90 182 3.814 4.129 0.546 - 6CAP C91 183 3.676 4.073 0.580 - 6CAP C92 184 3.592 4.176 0.661 - 6CAP C93 185 3.694 3.949 0.661 - 6CAP O10 186 3.586 4.058 0.465 - 6CAP C94 187 3.627 3.987 0.357 - 6CAP O11 188 3.724 3.913 0.348 - 6CAP H80 189 3.860 4.056 0.479 - 6CAP H81 190 3.875 4.132 0.637 - 6CAP H82 191 3.809 4.229 0.504 - 6CAP H83 192 3.645 4.213 0.750 - 6CAP H84 193 3.506 4.117 0.694 - 6CAP H85 194 3.560 4.262 0.601 - 6CAP H86 195 3.600 3.903 0.691 - 6CAP H87 196 3.742 3.865 0.609 - 6CAP H88 197 3.753 3.965 0.752 - 4.35762 4.35762 4.35762 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124000.0 - 197 - 1TET C1 1 3.682 2.763 0.666 - 1TET O1 2 3.579 2.695 0.653 - 1TET C2 3 3.789 2.745 0.554 - 1TET C3 4 3.759 2.673 0.439 - 1TET C4 5 3.861 2.638 0.344 - 1TET C5 6 3.987 2.687 0.356 - 1TET C6 7 4.093 2.654 0.262 - 1TET C7 8 4.172 2.756 0.202 - 1TET C8 9 4.271 2.723 0.109 - 1TET C9 10 4.283 2.590 0.058 - 1TET O2 11 4.371 2.550 -0.038 - 1TET C10 12 4.479 2.638 -0.074 - 1TET C11 13 4.195 2.491 0.113 - 1TET C12 14 4.100 2.523 0.210 - 1TET C13 15 4.142 2.899 0.215 - 1TET C14 16 4.239 2.988 0.258 - 1TET C15 17 4.211 3.125 0.262 - 1TET C16 18 4.084 3.172 0.222 - 1TET C17 19 3.983 3.082 0.180 - 1TET C18 20 4.008 2.946 0.179 - 1TET C19 21 3.844 3.121 0.144 - 1TET N1 22 3.849 3.206 0.018 - 1TET C20 23 3.783 3.206 0.253 - 1TET C21 24 4.024 2.760 0.475 - 1TET C22 25 3.919 2.793 0.565 - 1TET H1 26 3.658 2.635 0.428 - 1TET H2 27 3.815 2.587 0.259 - 1TET H3 28 4.322 2.815 0.079 - 1TET H4 29 4.573 2.588 -0.095 - 1TET H5 30 4.503 2.712 0.003 - 1TET H6 31 4.450 2.690 -0.166 - 1TET H7 32 4.201 2.385 0.089 - 1TET H8 33 4.030 2.444 0.234 - 1TET H9 34 4.339 2.950 0.273 - 1TET H10 35 4.290 3.197 0.278 - 1TET H11 36 4.059 3.275 0.243 - 1TET H12 37 3.935 2.882 0.132 - 1TET H13 38 3.780 3.034 0.130 - 1TET H14 39 3.839 3.307 0.027 - 1TET H15 40 3.680 3.233 0.224 - 1TET H16 41 3.838 3.300 0.268 - 1TET H17 42 3.776 3.143 0.341 - 1TET H18 43 4.129 2.777 0.496 - 1TET H19 44 3.947 2.842 0.657 - 2TET C23 45 3.834 3.157 -0.112 - 2TET O3 46 3.840 3.037 -0.127 - 2TET C24 47 3.778 3.252 -0.221 - 2TET C25 48 3.821 3.385 -0.235 - 2TET C26 49 3.779 3.461 -0.336 - 2TET C27 50 3.683 3.423 -0.428 - 2TET C28 51 3.639 3.508 -0.540 - 2TET C29 52 3.728 3.566 -0.628 - 2TET C30 53 3.668 3.644 -0.731 - 2TET C31 54 3.528 3.659 -0.751 - 2TET O4 55 3.491 3.734 -0.858 - 2TET C32 56 3.354 3.769 -0.878 - 2TET C33 57 3.448 3.605 -0.656 - 2TET C34 58 3.501 3.524 -0.553 - 2TET C35 59 3.873 3.541 -0.638 - 2TET C36 60 3.922 3.407 -0.635 - 2TET C37 61 4.058 3.382 -0.630 - 2TET C38 62 4.148 3.487 -0.650 - 2TET C39 63 4.100 3.621 -0.661 - 2TET C40 64 3.963 3.646 -0.652 - 2TET C41 65 4.193 3.734 -0.675 - 2TET N2 66 4.214 3.794 -0.541 - 2TET C42 67 4.147 3.844 -0.769 - 2TET C43 68 3.640 3.293 -0.422 - 2TET C44 69 3.687 3.206 -0.321 - 2TET H20 70 3.889 3.420 -0.157 - 2TET H21 71 3.812 3.564 -0.346 - 2TET H22 72 3.739 3.689 -0.799 - 2TET H23 73 3.328 3.844 -0.803 - 2TET H24 74 3.281 3.688 -0.865 - 2TET H25 75 3.345 3.808 -0.980 - 2TET H26 76 3.341 3.619 -0.659 - 2TET H27 77 3.446 3.477 -0.472 - 2TET H28 78 3.856 3.322 -0.624 - 2TET H29 79 4.098 3.282 -0.625 - 2TET H30 80 4.255 3.472 -0.660 - 2TET H31 81 3.922 3.746 -0.662 - 2TET H32 82 4.286 3.692 -0.716 - 2TET H33 83 4.162 3.751 -0.465 - 2TET H34 84 4.097 3.808 -0.860 - 2TET H35 85 4.221 3.919 -0.797 - 2TET H36 86 4.073 3.898 -0.708 - 2TET H37 87 3.569 3.267 -0.500 - 2TET H38 88 3.660 3.100 -0.321 - 3TET C45 89 4.323 3.880 -0.501 - 3TET O5 90 4.398 3.917 -0.590 - 3TET C46 91 4.345 3.917 -0.360 - 3TET C47 92 4.251 3.888 -0.269 - 3TET C48 93 4.267 3.938 -0.142 - 3TET C49 94 4.372 4.024 -0.108 - 3TET C50 95 4.375 4.091 0.028 - 3TET C51 96 4.318 4.036 0.147 - 3TET C52 97 4.298 4.112 0.263 - 3TET C53 98 4.350 4.238 0.274 - 3TET O6 99 4.349 4.295 0.395 - 3TET C54 100 4.356 4.436 0.412 - 3TET C55 101 4.411 4.290 0.158 - 3TET C56 102 4.422 4.223 0.037 - 3TET C57 103 4.297 3.887 0.163 - 3TET C58 104 4.403 3.798 0.122 - 3TET C59 105 4.392 3.661 0.133 - 3TET C60 106 4.268 3.611 0.171 - 3TET C61 107 4.157 3.690 0.213 - 3TET C62 108 4.176 3.830 0.215 - 3TET C63 109 4.035 3.628 0.254 - 3TET N3 110 3.920 3.696 0.189 - 3TET C64 111 4.025 3.641 0.405 - 3TET C65 112 4.466 4.062 -0.205 - 3TET C66 113 4.459 4.007 -0.330 - 3TET H39 114 4.164 3.826 -0.290 - 3TET H40 115 4.197 3.907 -0.064 - 3TET H41 116 4.243 4.067 0.345 - 3TET H42 117 4.445 4.478 0.363 - 3TET H43 118 4.365 4.450 0.520 - 3TET H44 119 4.275 4.483 0.355 - 3TET H45 120 4.460 4.386 0.166 - 3TET H46 121 4.457 4.275 -0.051 - 3TET H47 122 4.491 3.842 0.077 - 3TET H48 123 4.475 3.595 0.111 - 3TET H49 124 4.265 3.502 0.172 - 3TET H50 125 4.099 3.901 0.246 - 3TET H51 126 4.031 3.521 0.232 - 3TET H52 127 3.903 3.795 0.210 - 3TET H53 128 4.116 3.612 0.458 - 3TET H54 129 3.941 3.583 0.445 - 3TET H55 130 4.008 3.745 0.436 - 3TET H56 131 4.554 4.118 -0.176 - 3TET H57 132 4.532 4.029 -0.407 - 4TET C67 133 3.840 3.636 0.093 - 4TET O7 134 3.842 3.514 0.086 - 4TET C68 135 3.752 3.717 -0.000 - 4TET C69 136 3.638 3.664 -0.050 - 4TET C70 137 3.555 3.734 -0.137 - 4TET C71 138 3.581 3.869 -0.163 - 4TET C72 139 3.488 3.940 -0.250 - 4TET C73 140 3.426 4.065 -0.216 - 4TET C74 141 3.334 4.122 -0.305 - 4TET C75 142 3.303 4.054 -0.425 - 4TET O8 143 3.197 4.106 -0.495 - 4TET C76 144 3.162 4.055 -0.626 - 4TET C77 145 3.375 3.938 -0.465 - 4TET C78 146 3.465 3.890 -0.374 - 4TET C79 147 3.454 4.139 -0.094 - 4TET C80 148 3.468 4.282 -0.091 - 4TET C81 149 3.500 4.351 0.027 - 4TET C82 150 3.521 4.283 0.150 - 4TET C83 151 3.500 4.146 0.152 - 4TET C84 152 3.465 4.074 0.032 - 4TET C85 153 3.515 4.074 0.290 - 4TET N4 154 3.633 3.991 0.268 - 4TET C86 155 3.399 3.980 0.333 - 4TET C87 156 3.694 3.926 -0.103 - 4TET C88 157 3.780 3.851 -0.032 - 4TET H58 158 3.609 3.562 -0.026 - 4TET H59 159 3.469 3.680 -0.178 - 4TET H60 160 3.282 4.215 -0.285 - 4TET H61 161 3.129 3.952 -0.610 - 4TET H62 162 3.247 4.051 -0.695 - 4TET H63 163 3.080 4.109 -0.672 - 4TET H64 164 3.358 3.879 -0.554 - 4TET H65 165 3.512 3.799 -0.413 - 4TET H66 166 3.462 4.334 -0.186 - 4TET H67 167 3.510 4.460 0.029 - 4TET H68 168 3.556 4.335 0.239 - 4TET H69 169 3.448 3.966 0.027 - 4TET H70 170 3.532 4.142 0.375 - 4TET H71 171 3.623 3.920 0.197 - 4TET H72 172 3.388 3.894 0.267 - 4TET H73 173 3.305 4.035 0.331 - 4TET H74 174 3.411 3.949 0.438 - 4TET H75 175 3.706 4.034 -0.112 - 4TET H76 176 3.872 3.893 0.006 - 5CAP C89 177 3.606 2.856 0.862 - 5CAP O9 178 3.706 2.847 0.763 - 5CAP H77 179 3.623 2.947 0.921 - 5CAP H78 180 3.605 2.770 0.929 - 5CAP H79 181 3.504 2.857 0.823 - 6CAP C90 182 3.888 4.342 0.456 - 6CAP C91 183 3.908 4.202 0.390 - 6CAP C92 184 4.006 4.130 0.484 - 6CAP C93 185 3.966 4.229 0.248 - 6CAP O10 186 3.779 4.138 0.378 - 6CAP C94 187 3.759 4.019 0.316 - 6CAP O11 188 3.840 3.943 0.282 - 6CAP H80 189 3.826 4.410 0.396 - 6CAP H81 190 3.984 4.391 0.476 - 6CAP H82 191 3.834 4.319 0.549 - 6CAP H83 192 3.973 4.116 0.587 - 6CAP H84 193 4.096 4.191 0.491 - 6CAP H85 194 4.027 4.032 0.441 - 6CAP H86 195 4.003 4.135 0.206 - 6CAP H87 196 3.888 4.269 0.182 - 6CAP H88 197 4.052 4.298 0.247 - 4.34715 4.34715 4.34715 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126000.0 - 197 - 1TET C1 1 4.110 3.249 0.733 - 1TET O1 2 4.197 3.247 0.820 - 1TET C2 3 4.109 3.129 0.643 - 1TET C3 4 4.206 3.028 0.657 - 1TET C4 5 4.197 2.912 0.576 - 1TET C5 6 4.108 2.904 0.466 - 1TET C6 7 4.101 2.788 0.381 - 1TET C7 8 4.077 2.801 0.242 - 1TET C8 9 4.072 2.682 0.170 - 1TET C9 10 4.067 2.554 0.224 - 1TET O2 11 4.062 2.444 0.146 - 1TET C10 12 4.058 2.452 -0.001 - 1TET C11 13 4.081 2.549 0.360 - 1TET C12 14 4.105 2.662 0.441 - 1TET C13 15 4.059 2.922 0.170 - 1TET C14 16 4.167 3.006 0.150 - 1TET C15 17 4.157 3.114 0.064 - 1TET C16 18 4.031 3.146 0.018 - 1TET C17 19 3.918 3.064 0.040 - 1TET C18 20 3.934 2.953 0.114 - 1TET C19 21 3.775 3.102 -0.004 - 1TET N1 22 3.775 3.193 -0.120 - 1TET C20 23 3.698 3.169 0.106 - 1TET C21 24 4.019 3.009 0.455 - 1TET C22 25 4.013 3.117 0.538 - 1TET H1 26 4.281 3.034 0.736 - 1TET H2 27 4.272 2.835 0.588 - 1TET H3 28 4.064 2.693 0.062 - 1TET H4 29 4.139 2.512 -0.044 - 1TET H5 30 3.967 2.501 -0.036 - 1TET H6 31 4.062 2.352 -0.044 - 1TET H7 32 4.074 2.448 0.401 - 1TET H8 33 4.113 2.638 0.546 - 1TET H9 34 4.258 2.974 0.199 - 1TET H10 35 4.246 3.174 0.045 - 1TET H11 36 4.014 3.243 -0.030 - 1TET H12 37 3.846 2.893 0.131 - 1TET H13 38 3.712 3.016 -0.029 - 1TET H14 39 3.808 3.285 -0.093 - 1TET H15 40 3.600 3.206 0.075 - 1TET H16 41 3.760 3.252 0.139 - 1TET H17 42 3.679 3.097 0.186 - 1TET H18 43 3.940 3.003 0.380 - 1TET H19 44 3.929 3.185 0.523 - 2TET C23 45 3.714 3.170 -0.241 - 2TET O3 46 3.652 3.067 -0.252 - 2TET C24 47 3.696 3.271 -0.346 - 2TET C25 48 3.621 3.239 -0.461 - 2TET C26 49 3.614 3.324 -0.569 - 2TET C27 50 3.665 3.455 -0.564 - 2TET C28 51 3.635 3.546 -0.681 - 2TET C29 52 3.741 3.615 -0.749 - 2TET C30 53 3.715 3.697 -0.857 - 2TET C31 54 3.584 3.708 -0.904 - 2TET O4 55 3.568 3.793 -1.017 - 2TET C32 56 3.431 3.838 -1.044 - 2TET C33 57 3.483 3.629 -0.853 - 2TET C34 58 3.504 3.555 -0.736 - 2TET C35 59 3.883 3.597 -0.712 - 2TET C36 60 3.934 3.469 -0.699 - 2TET C37 61 4.072 3.457 -0.660 - 2TET C38 62 4.154 3.570 -0.654 - 2TET C39 63 4.104 3.688 -0.677 - 2TET C40 64 3.967 3.703 -0.702 - 2TET C41 65 4.195 3.806 -0.666 - 2TET N2 66 4.197 3.864 -0.534 - 2TET C42 67 4.164 3.906 -0.776 - 2TET C43 68 3.736 3.492 -0.447 - 2TET C44 69 3.754 3.398 -0.343 - 2TET H20 70 3.582 3.138 -0.465 - 2TET H21 71 3.566 3.294 -0.662 - 2TET H22 72 3.792 3.753 -0.907 - 2TET H23 73 3.433 3.915 -1.122 - 2TET H24 74 3.384 3.888 -0.959 - 2TET H25 75 3.375 3.750 -1.075 - 2TET H26 76 3.381 3.624 -0.890 - 2TET H27 77 3.420 3.509 -0.683 - 2TET H28 78 3.869 3.382 -0.699 - 2TET H29 79 4.119 3.360 -0.644 - 2TET H30 80 4.261 3.559 -0.645 - 2TET H31 81 3.923 3.802 -0.699 - 2TET H32 82 4.295 3.773 -0.697 - 2TET H33 83 4.119 3.846 -0.472 - 2TET H34 84 4.156 3.852 -0.871 - 2TET H35 85 4.243 3.979 -0.796 - 2TET H36 86 4.077 3.964 -0.745 - 2TET H37 87 3.773 3.595 -0.447 - 2TET H38 88 3.812 3.418 -0.254 - 3TET C45 89 4.298 3.939 -0.481 - 3TET O5 90 4.397 3.952 -0.550 - 3TET C46 91 4.291 3.981 -0.335 - 3TET C47 92 4.397 4.058 -0.288 - 3TET C48 93 4.404 4.109 -0.153 - 3TET C49 94 4.300 4.073 -0.063 - 3TET C50 95 4.309 4.108 0.086 - 3TET C51 96 4.291 4.001 0.183 - 3TET C52 97 4.295 4.048 0.311 - 3TET C53 98 4.318 4.183 0.352 - 3TET O6 99 4.339 4.198 0.485 - 3TET C54 100 4.359 4.326 0.534 - 3TET C55 101 4.346 4.278 0.257 - 3TET C56 102 4.332 4.245 0.123 - 3TET C57 103 4.291 3.858 0.154 - 3TET C58 104 4.399 3.802 0.082 - 3TET C59 105 4.405 3.671 0.044 - 3TET C60 106 4.297 3.591 0.088 - 3TET C61 107 4.190 3.639 0.163 - 3TET C62 108 4.185 3.778 0.192 - 3TET C63 109 4.089 3.541 0.210 - 3TET N3 110 3.961 3.600 0.168 - 3TET C64 111 4.092 3.523 0.363 - 3TET C65 112 4.198 3.994 -0.107 - 3TET C66 113 4.189 3.947 -0.239 - 3TET H39 114 4.483 4.085 -0.348 - 3TET H40 115 4.485 4.172 -0.118 - 3TET H41 116 4.296 3.976 0.392 - 3TET H42 117 4.339 4.330 0.641 - 3TET H43 118 4.295 4.402 0.489 - 3TET H44 119 4.463 4.354 0.514 - 3TET H45 120 4.371 4.380 0.286 - 3TET H46 121 4.344 4.317 0.044 - 3TET H47 122 4.483 3.863 0.052 - 3TET H48 123 4.493 3.635 -0.008 - 3TET H49 124 4.295 3.490 0.047 - 3TET H50 125 4.092 3.821 0.230 - 3TET H51 126 4.110 3.448 0.159 - 3TET H52 127 3.918 3.673 0.225 - 3TET H53 128 4.004 3.461 0.381 - 3TET H54 129 4.073 3.620 0.410 - 3TET H55 130 4.186 3.482 0.402 - 3TET H56 131 4.115 3.969 -0.041 - 3TET H57 132 4.100 3.893 -0.271 - 4TET C67 133 3.887 3.563 0.059 - 4TET O7 134 3.900 3.455 0.015 - 4TET C68 135 3.785 3.648 -0.005 - 4TET C69 136 3.676 3.589 -0.069 - 4TET C70 137 3.597 3.658 -0.154 - 4TET C71 138 3.607 3.796 -0.164 - 4TET C72 139 3.507 3.872 -0.253 - 4TET C73 140 3.458 4.003 -0.223 - 4TET C74 141 3.385 4.066 -0.322 - 4TET C75 142 3.347 3.999 -0.437 - 4TET O8 143 3.267 4.064 -0.522 - 4TET C76 144 3.166 3.993 -0.588 - 4TET C77 145 3.391 3.864 -0.465 - 4TET C78 146 3.468 3.806 -0.367 - 4TET C79 147 3.488 4.084 -0.104 - 4TET C80 148 3.522 4.222 -0.114 - 4TET C81 149 3.553 4.292 -0.000 - 4TET C82 150 3.558 4.236 0.129 - 4TET C83 151 3.523 4.100 0.138 - 4TET C84 152 3.490 4.029 0.023 - 4TET C85 153 3.538 4.037 0.275 - 4TET N4 154 3.630 3.929 0.261 - 4TET C86 155 3.405 3.983 0.339 - 4TET C87 156 3.711 3.859 -0.098 - 4TET C88 157 3.801 3.786 -0.018 - 4TET H58 158 3.647 3.485 -0.072 - 4TET H59 159 3.519 3.600 -0.204 - 4TET H60 160 3.348 4.166 -0.301 - 4TET H61 161 3.091 4.062 -0.625 - 4TET H62 162 3.130 3.913 -0.523 - 4TET H63 163 3.207 3.939 -0.675 - 4TET H64 164 3.374 3.808 -0.557 - 4TET H65 165 3.512 3.710 -0.393 - 4TET H66 166 3.523 4.273 -0.209 - 4TET H67 167 3.586 4.394 -0.017 - 4TET H68 168 3.598 4.304 0.204 - 4TET H69 169 3.466 3.924 0.044 - 4TET H70 170 3.573 4.111 0.347 - 4TET H71 171 3.668 3.903 0.171 - 4TET H72 172 3.348 3.926 0.265 - 4TET H73 173 3.349 4.067 0.382 - 4TET H74 174 3.433 3.909 0.415 - 4TET H75 175 3.726 3.966 -0.110 - 4TET H76 176 3.894 3.829 0.017 - 5CAP C89 177 4.008 3.441 0.821 - 5CAP O9 178 4.028 3.353 0.709 - 5CAP H77 179 3.956 3.533 0.792 - 5CAP H78 180 4.107 3.477 0.850 - 5CAP H79 181 3.951 3.388 0.897 - 6CAP C90 182 3.940 3.948 0.560 - 6CAP C91 183 3.803 3.895 0.586 - 6CAP C92 184 3.763 3.972 0.715 - 6CAP C93 185 3.811 3.751 0.615 - 6CAP O10 186 3.704 3.937 0.487 - 6CAP C94 187 3.724 3.898 0.358 - 6CAP O11 188 3.804 3.822 0.313 - 6CAP H80 189 3.988 3.882 0.488 - 6CAP H81 190 3.995 3.948 0.655 - 6CAP H82 191 3.938 4.045 0.511 - 6CAP H83 192 3.775 4.079 0.700 - 6CAP H84 193 3.813 3.941 0.807 - 6CAP H85 194 3.658 3.952 0.739 - 6CAP H86 195 3.874 3.730 0.701 - 6CAP H87 196 3.712 3.710 0.641 - 6CAP H88 197 3.856 3.693 0.533 - 4.35285 4.35285 4.35285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128000.0 - 197 - 1TET C1 1 4.039 2.964 0.823 - 1TET O1 2 4.126 2.987 0.909 - 1TET C2 3 4.083 2.932 0.685 - 1TET C3 4 4.216 2.938 0.652 - 1TET C4 5 4.267 2.906 0.528 - 1TET C5 6 4.172 2.867 0.424 - 1TET C6 7 4.218 2.842 0.285 - 1TET C7 8 4.168 2.904 0.167 - 1TET C8 9 4.222 2.880 0.039 - 1TET C9 10 4.318 2.782 0.026 - 1TET O2 11 4.370 2.756 -0.101 - 1TET C10 12 4.494 2.685 -0.117 - 1TET C11 13 4.357 2.709 0.138 - 1TET C12 14 4.321 2.747 0.265 - 1TET C13 15 4.059 3.004 0.182 - 1TET C14 16 4.075 3.114 0.271 - 1TET C15 17 3.973 3.205 0.294 - 1TET C16 18 3.858 3.201 0.215 - 1TET C17 19 3.838 3.088 0.126 - 1TET C18 20 3.938 2.992 0.113 - 1TET C19 21 3.717 3.077 0.039 - 1TET N1 22 3.709 3.176 -0.070 - 1TET C20 23 3.592 3.093 0.127 - 1TET C21 24 4.032 2.872 0.453 - 1TET C22 25 3.987 2.900 0.583 - 1TET H1 26 4.279 2.979 0.731 - 1TET H2 27 4.373 2.918 0.502 - 1TET H3 28 4.187 2.923 -0.054 - 1TET H4 29 4.553 2.688 -0.026 - 1TET H5 30 4.557 2.731 -0.193 - 1TET H6 31 4.470 2.581 -0.142 - 1TET H7 32 4.420 2.623 0.119 - 1TET H8 33 4.354 2.687 0.349 - 1TET H9 34 4.161 3.115 0.336 - 1TET H10 35 3.995 3.287 0.363 - 1TET H11 36 3.782 3.279 0.217 - 1TET H12 37 3.931 2.912 0.040 - 1TET H13 38 3.708 2.976 -0.005 - 1TET H14 39 3.758 3.264 -0.054 - 1TET H15 40 3.611 3.051 0.226 - 1TET H16 41 3.499 3.045 0.099 - 1TET H17 42 3.572 3.198 0.150 - 1TET H18 43 3.968 2.852 0.368 - 1TET H19 44 3.881 2.908 0.606 - 2TET C23 45 3.611 3.186 -0.166 - 2TET O3 46 3.541 3.085 -0.175 - 2TET C24 47 3.611 3.295 -0.264 - 2TET C25 48 3.706 3.398 -0.282 - 2TET C26 49 3.694 3.495 -0.379 - 2TET C27 50 3.599 3.482 -0.476 - 2TET C28 51 3.601 3.574 -0.593 - 2TET C29 52 3.715 3.606 -0.675 - 2TET C30 53 3.696 3.697 -0.782 - 2TET C31 54 3.571 3.758 -0.808 - 2TET O4 55 3.568 3.837 -0.915 - 2TET C32 56 3.442 3.861 -0.982 - 2TET C33 57 3.458 3.724 -0.732 - 2TET C34 58 3.474 3.641 -0.623 - 2TET C35 59 3.842 3.525 -0.656 - 2TET C36 60 3.847 3.388 -0.650 - 2TET C37 61 3.972 3.325 -0.647 - 2TET C38 62 4.089 3.402 -0.653 - 2TET C39 63 4.084 3.543 -0.657 - 2TET C40 64 3.960 3.599 -0.650 - 2TET C41 65 4.207 3.628 -0.663 - 2TET N2 66 4.217 3.706 -0.544 - 2TET C42 67 4.205 3.729 -0.782 - 2TET C43 68 3.503 3.384 -0.465 - 2TET C44 69 3.508 3.297 -0.358 - 2TET H20 70 3.784 3.415 -0.209 - 2TET H21 71 3.775 3.568 -0.380 - 2TET H22 72 3.780 3.719 -0.846 - 2TET H23 73 3.454 3.897 -1.084 - 2TET H24 74 3.381 3.934 -0.925 - 2TET H25 75 3.376 3.776 -0.996 - 2TET H26 76 3.356 3.758 -0.745 - 2TET H27 77 3.381 3.610 -0.577 - 2TET H28 78 3.758 3.327 -0.649 - 2TET H29 79 3.982 3.217 -0.652 - 2TET H30 80 4.179 3.343 -0.665 - 2TET H31 81 3.941 3.707 -0.648 - 2TET H32 82 4.296 3.567 -0.676 - 2TET H33 83 4.133 3.730 -0.492 - 2TET H34 84 4.204 3.671 -0.874 - 2TET H35 85 4.297 3.788 -0.789 - 2TET H36 86 4.121 3.798 -0.767 - 2TET H37 87 3.429 3.377 -0.545 - 2TET H38 88 3.427 3.224 -0.359 - 3TET C45 89 4.338 3.742 -0.487 - 3TET O5 90 4.443 3.704 -0.531 - 3TET C46 91 4.336 3.815 -0.358 - 3TET C47 92 4.226 3.827 -0.277 - 3TET C48 93 4.228 3.896 -0.155 - 3TET C49 94 4.343 3.953 -0.109 - 3TET C50 95 4.339 4.028 0.018 - 3TET C51 96 4.297 3.961 0.134 - 3TET C52 97 4.290 4.035 0.256 - 3TET C53 98 4.340 4.164 0.263 - 3TET O6 99 4.329 4.225 0.387 - 3TET C54 100 4.239 4.332 0.396 - 3TET C55 101 4.388 4.228 0.150 - 3TET C56 102 4.384 4.159 0.028 - 3TET C57 103 4.272 3.813 0.142 - 3TET C58 104 4.373 3.722 0.101 - 3TET C59 105 4.348 3.583 0.112 - 3TET C60 106 4.225 3.535 0.159 - 3TET C61 107 4.119 3.625 0.195 - 3TET C62 108 4.144 3.762 0.185 - 3TET C63 109 3.991 3.558 0.246 - 3TET N3 110 3.868 3.615 0.193 - 3TET C64 111 3.981 3.554 0.397 - 3TET C65 112 4.464 3.937 -0.182 - 3TET C66 113 4.459 3.871 -0.308 - 3TET H39 114 4.131 3.780 -0.297 - 3TET H40 115 4.139 3.904 -0.095 - 3TET H41 116 4.275 3.986 0.351 - 3TET H42 117 4.221 4.386 0.301 - 3TET H43 118 4.266 4.405 0.472 - 3TET H44 119 4.140 4.296 0.423 - 3TET H45 120 4.431 4.326 0.168 - 3TET H46 121 4.434 4.209 -0.054 - 3TET H47 122 4.467 3.763 0.066 - 3TET H48 123 4.427 3.516 0.082 - 3TET H49 124 4.203 3.430 0.168 - 3TET H50 125 4.075 3.837 0.221 - 3TET H51 126 3.991 3.455 0.209 - 3TET H52 127 3.859 3.714 0.212 - 3TET H53 128 3.895 3.505 0.444 - 3TET H54 129 3.993 3.653 0.442 - 3TET H55 130 4.069 3.497 0.429 - 3TET H56 131 4.562 3.970 -0.148 - 3TET H57 132 4.547 3.860 -0.370 - 4TET C67 133 3.813 3.580 0.069 - 4TET O7 134 3.811 3.460 0.044 - 4TET C68 135 3.730 3.679 -0.007 - 4TET C69 136 3.616 3.632 -0.076 - 4TET C70 137 3.541 3.726 -0.154 - 4TET C71 138 3.580 3.865 -0.165 - 4TET C72 139 3.507 3.955 -0.255 - 4TET C73 140 3.478 4.099 -0.232 - 4TET C74 141 3.419 4.177 -0.333 - 4TET C75 142 3.386 4.127 -0.456 - 4TET O8 143 3.329 4.215 -0.545 - 4TET C76 144 3.349 4.189 -0.684 - 4TET C77 145 3.409 3.992 -0.481 - 4TET C78 146 3.467 3.915 -0.383 - 4TET C79 147 3.516 4.165 -0.100 - 4TET C80 148 3.562 4.297 -0.096 - 4TET C81 149 3.574 4.368 0.031 - 4TET C82 150 3.560 4.288 0.151 - 4TET C83 151 3.520 4.156 0.146 - 4TET C84 152 3.493 4.098 0.022 - 4TET C85 153 3.509 4.074 0.270 - 4TET N4 154 3.592 3.960 0.275 - 4TET C86 155 3.368 4.016 0.285 - 4TET C87 156 3.696 3.904 -0.088 - 4TET C88 157 3.768 3.812 -0.013 - 4TET H58 158 3.583 3.530 -0.061 - 4TET H59 159 3.457 3.682 -0.208 - 4TET H60 160 3.389 4.279 -0.316 - 4TET H61 161 3.270 4.122 -0.719 - 4TET H62 162 3.451 4.163 -0.709 - 4TET H63 163 3.325 4.280 -0.741 - 4TET H64 164 3.391 3.936 -0.573 - 4TET H65 165 3.484 3.809 -0.405 - 4TET H66 166 3.585 4.353 -0.185 - 4TET H67 167 3.616 4.469 0.033 - 4TET H68 168 3.582 4.341 0.243 - 4TET H69 169 3.455 3.995 0.019 - 4TET H70 170 3.528 4.142 0.354 - 4TET H71 171 3.598 3.904 0.191 - 4TET H72 172 3.342 3.964 0.193 - 4TET H73 173 3.289 4.091 0.296 - 4TET H74 174 3.368 3.945 0.367 - 4TET H75 175 3.738 4.004 -0.091 - 4TET H76 176 3.857 3.856 0.030 - 5CAP C89 177 3.858 3.012 0.978 - 5CAP O9 178 3.902 2.975 0.842 - 5CAP H77 179 3.868 3.119 0.999 - 5CAP H78 180 3.917 2.963 1.055 - 5CAP H79 181 3.752 2.989 0.991 - 6CAP C90 182 3.978 4.045 0.434 - 6CAP C91 183 3.852 4.024 0.520 - 6CAP C92 184 3.852 4.141 0.614 - 6CAP C93 185 3.856 3.893 0.602 - 6CAP O10 186 3.732 4.039 0.437 - 6CAP C94 187 3.711 3.960 0.335 - 6CAP O11 188 3.780 3.867 0.298 - 6CAP H80 189 3.984 4.147 0.396 - 6CAP H81 190 3.974 3.975 0.350 - 6CAP H82 191 4.072 4.029 0.489 - 6CAP H83 192 3.952 4.157 0.654 - 6CAP H84 193 3.797 4.117 0.706 - 6CAP H85 194 3.813 4.230 0.564 - 6CAP H86 195 3.853 3.800 0.543 - 6CAP H87 196 3.952 3.882 0.654 - 6CAP H88 197 3.770 3.884 0.669 - 4.36079 4.36079 4.36079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 130000.0 - 197 - 1TET C1 1 3.964 2.336 0.083 - 1TET O1 2 4.038 2.237 0.107 - 1TET C2 3 4.023 2.469 0.110 - 1TET C3 4 3.964 2.586 0.066 - 1TET C4 5 4.027 2.706 0.081 - 1TET C5 6 4.150 2.723 0.145 - 1TET C6 7 4.207 2.856 0.170 - 1TET C7 8 4.127 2.965 0.216 - 1TET C8 9 4.198 3.087 0.219 - 1TET C9 10 4.333 3.115 0.186 - 1TET O2 11 4.388 3.240 0.187 - 1TET C10 12 4.520 3.270 0.141 - 1TET C11 13 4.398 2.999 0.148 - 1TET C12 14 4.344 2.871 0.143 - 1TET C13 15 3.990 2.957 0.277 - 1TET C14 16 3.938 2.844 0.351 - 1TET C15 17 3.814 2.848 0.414 - 1TET C16 18 3.733 2.962 0.404 - 1TET C17 19 3.776 3.073 0.333 - 1TET C18 20 3.908 3.076 0.273 - 1TET C19 21 3.696 3.192 0.332 - 1TET N1 22 3.690 3.241 0.195 - 1TET C20 23 3.757 3.302 0.422 - 1TET C21 24 4.211 2.604 0.187 - 1TET C22 25 4.149 2.481 0.177 - 1TET H1 26 3.873 2.587 0.005 - 1TET H2 27 3.980 2.794 0.038 - 1TET H3 28 4.148 3.182 0.235 - 1TET H4 29 4.595 3.218 0.202 - 1TET H5 30 4.535 3.378 0.140 - 1TET H6 31 4.534 3.238 0.037 - 1TET H7 32 4.505 3.001 0.133 - 1TET H8 33 4.406 2.791 0.106 - 1TET H9 34 3.994 2.752 0.356 - 1TET H10 35 3.786 2.760 0.470 - 1TET H11 36 3.639 2.970 0.457 - 1TET H12 37 3.938 3.159 0.212 - 1TET H13 38 3.596 3.171 0.372 - 1TET H14 39 3.742 3.326 0.172 - 1TET H15 40 3.862 3.316 0.397 - 1TET H16 41 3.755 3.263 0.525 - 1TET H17 42 3.722 3.403 0.403 - 1TET H18 43 4.312 2.613 0.224 - 1TET H19 44 4.201 2.393 0.212 - 2TET C23 45 3.603 3.200 0.098 - 2TET O3 46 3.522 3.115 0.129 - 2TET C24 47 3.598 3.262 -0.038 - 2TET C25 48 3.696 3.351 -0.086 - 2TET C26 49 3.694 3.415 -0.216 - 2TET C27 50 3.584 3.384 -0.302 - 2TET C28 51 3.569 3.449 -0.434 - 2TET C29 52 3.675 3.475 -0.523 - 2TET C30 53 3.655 3.540 -0.643 - 2TET C31 54 3.535 3.591 -0.680 - 2TET O4 55 3.528 3.665 -0.796 - 2TET C32 56 3.407 3.664 -0.886 - 2TET C33 57 3.424 3.549 -0.608 - 2TET C34 58 3.437 3.487 -0.484 - 2TET C35 59 3.816 3.426 -0.498 - 2TET C36 60 3.847 3.295 -0.459 - 2TET C37 61 3.971 3.238 -0.463 - 2TET C38 62 4.081 3.322 -0.499 - 2TET C39 63 4.057 3.454 -0.527 - 2TET C40 64 3.926 3.505 -0.526 - 2TET C41 65 4.171 3.545 -0.561 - 2TET N2 66 4.177 3.659 -0.474 - 2TET C42 67 4.155 3.599 -0.699 - 2TET C43 68 3.487 3.296 -0.252 - 2TET C44 69 3.493 3.235 -0.126 - 2TET H20 70 3.777 3.369 -0.016 - 2TET H21 71 3.766 3.488 -0.250 - 2TET H22 72 3.738 3.544 -0.714 - 2TET H23 73 3.344 3.577 -0.868 - 2TET H24 74 3.438 3.664 -0.991 - 2TET H25 75 3.355 3.759 -0.874 - 2TET H26 76 3.328 3.595 -0.625 - 2TET H27 77 3.348 3.474 -0.424 - 2TET H28 78 3.760 3.233 -0.438 - 2TET H29 79 3.973 3.131 -0.439 - 2TET H30 80 4.181 3.279 -0.506 - 2TET H31 81 3.912 3.608 -0.556 - 2TET H32 82 4.265 3.488 -0.552 - 2TET H33 83 4.105 3.667 -0.403 - 2TET H34 84 4.156 3.520 -0.775 - 2TET H35 85 4.238 3.662 -0.732 - 2TET H36 86 4.057 3.647 -0.712 - 2TET H37 87 3.404 3.266 -0.314 - 2TET H38 88 3.410 3.173 -0.096 - 3TET C45 89 4.300 3.723 -0.446 - 3TET O5 90 4.396 3.702 -0.520 - 3TET C46 91 4.310 3.816 -0.334 - 3TET C47 92 4.199 3.867 -0.253 - 3TET C48 93 4.217 3.946 -0.144 - 3TET C49 94 4.344 3.987 -0.107 - 3TET C50 95 4.365 4.057 0.018 - 3TET C51 96 4.322 4.013 0.140 - 3TET C52 97 4.337 4.093 0.254 - 3TET C53 98 4.412 4.214 0.253 - 3TET O6 99 4.413 4.290 0.367 - 3TET C54 100 4.402 4.437 0.355 - 3TET C55 101 4.469 4.256 0.133 - 3TET C56 102 4.440 4.179 0.017 - 3TET C57 103 4.268 3.872 0.161 - 3TET C58 104 4.344 3.764 0.120 - 3TET C59 105 4.311 3.634 0.148 - 3TET C60 106 4.197 3.604 0.223 - 3TET C61 107 4.116 3.714 0.271 - 3TET C62 108 4.153 3.848 0.234 - 3TET C63 109 3.984 3.686 0.341 - 3TET N3 110 3.885 3.745 0.252 - 3TET C64 111 3.965 3.766 0.476 - 3TET C65 112 4.457 3.949 -0.182 - 3TET C66 113 4.436 3.860 -0.290 - 3TET H39 114 4.099 3.829 -0.270 - 3TET H40 115 4.138 3.975 -0.076 - 3TET H41 116 4.297 4.057 0.348 - 3TET H42 117 4.484 4.487 0.302 - 3TET H43 118 4.405 4.487 0.453 - 3TET H44 119 4.306 4.461 0.308 - 3TET H45 120 4.526 4.348 0.130 - 3TET H46 121 4.474 4.210 -0.082 - 3TET H47 122 4.438 3.775 0.066 - 3TET H48 123 4.373 3.553 0.110 - 3TET H49 124 4.176 3.502 0.255 - 3TET H50 125 4.099 3.940 0.255 - 3TET H51 126 3.966 3.578 0.351 - 3TET H52 127 3.871 3.845 0.257 - 3TET H53 128 3.956 3.875 0.471 - 3TET H54 129 4.051 3.747 0.542 - 3TET H55 130 3.874 3.733 0.528 - 3TET H56 131 4.559 3.978 -0.156 - 3TET H57 132 4.526 3.827 -0.341 - 4TET C67 133 3.795 3.679 0.172 - 4TET O7 134 3.802 3.559 0.174 - 4TET C68 135 3.720 3.754 0.063 - 4TET C69 136 3.603 3.701 0.012 - 4TET C70 137 3.540 3.758 -0.100 - 4TET C71 138 3.584 3.876 -0.157 - 4TET C72 139 3.508 3.938 -0.275 - 4TET C73 140 3.492 4.077 -0.300 - 4TET C74 141 3.427 4.125 -0.415 - 4TET C75 142 3.384 4.035 -0.516 - 4TET O8 143 3.309 4.074 -0.622 - 4TET C76 144 3.296 4.215 -0.651 - 4TET C77 145 3.392 3.893 -0.492 - 4TET C78 146 3.451 3.855 -0.373 - 4TET C79 147 3.551 4.181 -0.213 - 4TET C80 148 3.640 4.277 -0.264 - 4TET C81 149 3.686 4.383 -0.182 - 4TET C82 150 3.664 4.381 -0.043 - 4TET C83 151 3.592 4.274 0.014 - 4TET C84 152 3.530 4.183 -0.073 - 4TET C85 153 3.591 4.250 0.163 - 4TET N4 154 3.681 4.140 0.197 - 4TET C86 155 3.454 4.223 0.220 - 4TET C87 156 3.701 3.934 -0.104 - 4TET C88 157 3.770 3.864 -0.002 - 4TET H58 158 3.563 3.606 0.047 - 4TET H59 159 3.453 3.714 -0.149 - 4TET H60 160 3.425 4.233 -0.423 - 4TET H61 161 3.390 4.262 -0.683 - 4TET H62 162 3.256 4.276 -0.570 - 4TET H63 163 3.223 4.225 -0.733 - 4TET H64 164 3.349 3.824 -0.564 - 4TET H65 165 3.453 3.748 -0.358 - 4TET H66 166 3.656 4.277 -0.371 - 4TET H67 167 3.749 4.460 -0.224 - 4TET H68 168 3.713 4.457 0.015 - 4TET H69 169 3.466 4.099 -0.047 - 4TET H70 170 3.627 4.342 0.208 - 4TET H71 171 3.694 4.065 0.130 - 4TET H72 172 3.387 4.295 0.171 - 4TET H73 173 3.451 4.245 0.327 - 4TET H74 174 3.416 4.122 0.204 - 4TET H75 175 3.751 4.024 -0.141 - 4TET H76 176 3.872 3.896 0.020 - 5CAP C89 177 3.774 2.203 0.029 - 5CAP O9 178 3.835 2.335 0.037 - 5CAP H77 179 3.666 2.221 0.018 - 5CAP H78 180 3.791 2.164 0.130 - 5CAP H79 181 3.817 2.137 -0.046 - 6CAP C90 182 3.842 4.167 0.598 - 6CAP C91 183 3.882 4.257 0.480 - 6CAP C92 184 4.029 4.235 0.448 - 6CAP C93 185 3.867 4.401 0.532 - 6CAP O10 186 3.789 4.248 0.374 - 6CAP C94 187 3.775 4.139 0.296 - 6CAP O11 188 3.846 4.040 0.304 - 6CAP H80 189 3.760 4.209 0.657 - 6CAP H81 190 3.919 4.152 0.675 - 6CAP H82 191 3.806 4.074 0.552 - 6CAP H83 192 4.047 4.127 0.456 - 6CAP H84 193 4.091 4.296 0.513 - 6CAP H85 194 4.041 4.264 0.343 - 6CAP H86 195 3.765 4.420 0.566 - 6CAP H87 196 3.930 4.424 0.618 - 6CAP H88 197 3.887 4.469 0.449 - 4.36704 4.36704 4.36704 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136000.0 - 197 - 1TET C1 1 4.088 2.770 0.816 - 1TET O1 2 4.176 2.777 0.905 - 1TET C2 3 4.128 2.800 0.677 - 1TET C3 4 4.258 2.847 0.655 - 1TET C4 5 4.292 2.880 0.522 - 1TET C5 6 4.206 2.851 0.411 - 1TET C6 7 4.254 2.873 0.270 - 1TET C7 8 4.196 2.964 0.180 - 1TET C8 9 4.237 2.968 0.047 - 1TET C9 10 4.330 2.878 0.003 - 1TET O2 11 4.368 2.863 -0.131 - 1TET C10 12 4.283 2.923 -0.237 - 1TET C11 13 4.390 2.795 0.089 - 1TET C12 14 4.354 2.786 0.221 - 1TET C13 15 4.093 3.059 0.217 - 1TET C14 16 4.121 3.159 0.307 - 1TET C15 17 4.023 3.244 0.346 - 1TET C16 18 3.894 3.230 0.296 - 1TET C17 19 3.867 3.138 0.195 - 1TET C18 20 3.968 3.048 0.163 - 1TET C19 21 3.735 3.140 0.120 - 1TET N1 22 3.735 3.209 -0.008 - 1TET C20 23 3.618 3.191 0.198 - 1TET C21 24 4.075 2.814 0.440 - 1TET C22 25 4.037 2.788 0.566 - 1TET H1 26 4.328 2.862 0.736 - 1TET H2 27 4.395 2.912 0.504 - 1TET H3 28 4.184 3.028 -0.027 - 1TET H4 29 4.281 3.033 -0.240 - 1TET H5 30 4.179 2.889 -0.227 - 1TET H6 31 4.320 2.888 -0.332 - 1TET H7 32 4.479 2.749 0.047 - 1TET H8 33 4.409 2.715 0.282 - 1TET H9 34 4.222 3.174 0.345 - 1TET H10 35 4.039 3.333 0.407 - 1TET H11 36 3.818 3.305 0.315 - 1TET H12 37 3.950 2.964 0.096 - 1TET H13 38 3.722 3.034 0.099 - 1TET H14 39 3.774 3.303 0.002 - 1TET H15 40 3.626 3.170 0.305 - 1TET H16 41 3.530 3.148 0.149 - 1TET H17 42 3.603 3.299 0.186 - 1TET H18 43 4.012 2.799 0.354 - 1TET H19 44 3.934 2.758 0.586 - 2TET C23 45 3.653 3.180 -0.108 - 2TET O3 46 3.600 3.068 -0.113 - 2TET C24 47 3.634 3.274 -0.218 - 2TET C25 48 3.711 3.388 -0.231 - 2TET C26 49 3.684 3.480 -0.329 - 2TET C27 50 3.584 3.454 -0.431 - 2TET C28 51 3.563 3.536 -0.547 - 2TET C29 52 3.668 3.567 -0.643 - 2TET C30 53 3.635 3.651 -0.750 - 2TET C31 54 3.500 3.705 -0.770 - 2TET O4 55 3.461 3.795 -0.862 - 2TET C32 56 3.537 3.796 -0.982 - 2TET C33 57 3.404 3.658 -0.683 - 2TET C34 58 3.435 3.579 -0.570 - 2TET C35 59 3.800 3.501 -0.645 - 2TET C36 60 3.818 3.362 -0.623 - 2TET C37 61 3.940 3.306 -0.633 - 2TET C38 62 4.051 3.390 -0.662 - 2TET C39 63 4.038 3.525 -0.684 - 2TET C40 64 3.909 3.580 -0.680 - 2TET C41 65 4.170 3.608 -0.692 - 2TET N2 66 4.190 3.682 -0.572 - 2TET C42 67 4.171 3.705 -0.808 - 2TET C43 68 3.505 3.340 -0.415 - 2TET C44 69 3.537 3.241 -0.315 - 2TET H20 70 3.787 3.403 -0.156 - 2TET H21 71 3.741 3.569 -0.343 - 2TET H22 72 3.711 3.675 -0.826 - 2TET H23 73 3.475 3.850 -1.054 - 2TET H24 74 3.542 3.695 -1.024 - 2TET H25 75 3.633 3.849 -0.973 - 2TET H26 76 3.303 3.695 -0.694 - 2TET H27 77 3.355 3.547 -0.504 - 2TET H28 78 3.731 3.296 -0.617 - 2TET H29 79 3.960 3.200 -0.618 - 2TET H30 80 4.150 3.348 -0.652 - 2TET H31 81 3.908 3.689 -0.685 - 2TET H32 82 4.256 3.541 -0.703 - 2TET H33 83 4.113 3.683 -0.506 - 2TET H34 84 4.262 3.763 -0.828 - 2TET H35 85 4.092 3.781 -0.806 - 2TET H36 86 4.154 3.649 -0.900 - 2TET H37 87 3.433 3.322 -0.494 - 2TET H38 88 3.477 3.152 -0.316 - 3TET C45 89 4.315 3.714 -0.516 - 3TET O5 90 4.414 3.702 -0.585 - 3TET C46 91 4.321 3.792 -0.389 - 3TET C47 92 4.211 3.810 -0.312 - 3TET C48 93 4.212 3.872 -0.189 - 3TET C49 94 4.330 3.926 -0.140 - 3TET C50 95 4.332 4.000 -0.013 - 3TET C51 96 4.278 3.950 0.103 - 3TET C52 97 4.280 4.032 0.220 - 3TET C53 98 4.323 4.165 0.221 - 3TET O6 99 4.334 4.246 0.331 - 3TET C54 100 4.308 4.193 0.465 - 3TET C55 101 4.364 4.218 0.100 - 3TET C56 102 4.368 4.134 -0.014 - 3TET C57 103 4.246 3.808 0.118 - 3TET C58 104 4.339 3.708 0.093 - 3TET C59 105 4.312 3.573 0.119 - 3TET C60 106 4.195 3.537 0.185 - 3TET C61 107 4.095 3.639 0.208 - 3TET C62 108 4.127 3.773 0.177 - 3TET C63 109 3.959 3.600 0.269 - 3TET N3 110 3.846 3.671 0.201 - 3TET C64 111 3.963 3.644 0.416 - 3TET C65 112 4.449 3.906 -0.211 - 3TET C66 113 4.446 3.831 -0.335 - 3TET H39 114 4.114 3.770 -0.343 - 3TET H40 115 4.121 3.897 -0.136 - 3TET H41 116 4.254 3.995 0.318 - 3TET H42 117 4.365 4.101 0.472 - 3TET H43 118 4.201 4.173 0.468 - 3TET H44 119 4.322 4.263 0.549 - 3TET H45 120 4.391 4.323 0.095 - 3TET H46 121 4.392 4.174 -0.113 - 3TET H47 122 4.433 3.738 0.047 - 3TET H48 123 4.396 3.504 0.106 - 3TET H49 124 4.187 3.432 0.207 - 3TET H50 125 4.049 3.845 0.198 - 3TET H51 126 3.941 3.493 0.252 - 3TET H52 127 3.821 3.762 0.239 - 3TET H53 128 3.864 3.629 0.461 - 3TET H54 129 3.985 3.751 0.419 - 3TET H55 130 4.039 3.589 0.473 - 3TET H56 131 4.540 3.946 -0.168 - 3TET H57 132 4.532 3.810 -0.398 - 4TET C67 133 3.780 3.616 0.095 - 4TET O7 134 3.798 3.497 0.062 - 4TET C68 135 3.706 3.701 0.005 - 4TET C69 136 3.594 3.665 -0.069 - 4TET C70 137 3.543 3.751 -0.167 - 4TET C71 138 3.590 3.882 -0.190 - 4TET C72 139 3.544 3.971 -0.298 - 4TET C73 140 3.531 4.113 -0.284 - 4TET C74 141 3.498 4.187 -0.400 - 4TET C75 142 3.473 4.131 -0.525 - 4TET O8 143 3.444 4.218 -0.630 - 4TET C76 144 3.435 4.161 -0.770 - 4TET C77 145 3.483 3.996 -0.535 - 4TET C78 146 3.515 3.912 -0.425 - 4TET C79 147 3.576 4.189 -0.155 - 4TET C80 148 3.663 4.299 -0.171 - 4TET C81 149 3.710 4.367 -0.058 - 4TET C82 150 3.669 4.327 0.071 - 4TET C83 151 3.585 4.217 0.088 - 4TET C84 152 3.539 4.149 -0.025 - 4TET C85 153 3.547 4.168 0.229 - 4TET N4 154 3.608 4.034 0.249 - 4TET C86 155 3.393 4.162 0.247 - 4TET C87 156 3.700 3.917 -0.111 - 4TET C88 157 3.754 3.828 -0.018 - 4TET H58 158 3.544 3.574 -0.038 - 4TET H59 159 3.464 3.714 -0.231 - 4TET H60 160 3.495 4.293 -0.376 - 4TET H61 161 3.439 4.241 -0.844 - 4TET H62 162 3.344 4.103 -0.786 - 4TET H63 163 3.518 4.090 -0.784 - 4TET H64 164 3.460 3.945 -0.628 - 4TET H65 165 3.524 3.804 -0.438 - 4TET H66 166 3.688 4.343 -0.267 - 4TET H67 167 3.780 4.450 -0.067 - 4TET H68 168 3.704 4.382 0.157 - 4TET H69 169 3.473 4.063 -0.017 - 4TET H70 170 3.590 4.234 0.305 - 4TET H71 171 3.626 3.977 0.167 - 4TET H72 172 3.351 4.071 0.203 - 4TET H73 173 3.340 4.255 0.224 - 4TET H74 174 3.372 4.157 0.355 - 4TET H75 175 3.750 4.010 -0.131 - 4TET H76 176 3.846 3.859 0.029 - 5CAP C89 177 3.930 2.709 0.981 - 5CAP O9 178 3.959 2.728 0.840 - 5CAP H77 179 3.952 2.800 1.037 - 5CAP H78 180 3.985 2.623 1.023 - 5CAP H79 181 3.825 2.688 0.998 - 6CAP C90 182 3.898 4.072 0.569 - 6CAP C91 183 3.746 4.053 0.589 - 6CAP C92 184 3.710 4.157 0.698 - 6CAP C93 185 3.718 3.908 0.639 - 6CAP O10 186 3.662 4.078 0.471 - 6CAP C94 187 3.684 4.005 0.360 - 6CAP O11 188 3.762 3.910 0.345 - 6CAP H80 189 3.934 3.995 0.502 - 6CAP H81 190 3.962 4.056 0.657 - 6CAP H82 191 3.913 4.175 0.536 - 6CAP H83 192 3.687 4.255 0.654 - 6CAP H84 193 3.792 4.162 0.769 - 6CAP H85 194 3.623 4.122 0.756 - 6CAP H86 195 3.610 3.893 0.639 - 6CAP H87 196 3.770 3.836 0.575 - 6CAP H88 197 3.763 3.903 0.739 - 4.34371 4.34371 4.34371 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140000.0 - 197 - 1TET C1 1 4.349 3.018 0.699 - 1TET O1 2 4.469 3.033 0.719 - 1TET C2 3 4.301 2.945 0.586 - 1TET C3 4 4.387 2.851 0.526 - 1TET C4 5 4.339 2.774 0.416 - 1TET C5 6 4.205 2.782 0.376 - 1TET C6 7 4.147 2.707 0.259 - 1TET C7 8 4.063 2.761 0.165 - 1TET C8 9 4.019 2.680 0.058 - 1TET C9 10 4.052 2.541 0.046 - 1TET O2 11 4.003 2.458 -0.050 - 1TET C10 12 4.051 2.320 -0.053 - 1TET C11 13 4.138 2.492 0.151 - 1TET C12 14 4.181 2.579 0.255 - 1TET C13 15 4.030 2.901 0.156 - 1TET C14 16 4.125 2.999 0.143 - 1TET C15 17 4.097 3.134 0.135 - 1TET C16 18 3.964 3.181 0.123 - 1TET C17 19 3.862 3.085 0.127 - 1TET C18 20 3.895 2.947 0.145 - 1TET C19 21 3.714 3.119 0.108 - 1TET N1 22 3.717 3.191 -0.016 - 1TET C20 23 3.680 3.198 0.235 - 1TET C21 24 4.122 2.873 0.446 - 1TET C22 25 4.168 2.946 0.551 - 1TET H1 26 4.487 2.841 0.567 - 1TET H2 27 4.402 2.695 0.374 - 1TET H3 28 3.966 2.727 -0.025 - 1TET H4 29 4.030 2.284 -0.154 - 1TET H5 30 4.002 2.255 0.020 - 1TET H6 31 4.159 2.310 -0.040 - 1TET H7 32 4.160 2.386 0.158 - 1TET H8 33 4.247 2.534 0.327 - 1TET H9 34 4.227 2.962 0.156 - 1TET H10 35 4.180 3.204 0.130 - 1TET H11 36 3.939 3.286 0.117 - 1TET H12 37 3.816 2.874 0.159 - 1TET H13 38 3.648 3.031 0.115 - 1TET H14 39 3.764 3.281 -0.018 - 1TET H15 40 3.688 3.124 0.315 - 1TET H16 41 3.575 3.223 0.224 - 1TET H17 42 3.735 3.289 0.261 - 1TET H18 43 4.015 2.880 0.431 - 1TET H19 44 4.103 3.018 0.601 - 2TET C23 45 3.646 3.156 -0.129 - 2TET O3 46 3.568 3.059 -0.128 - 2TET C24 47 3.646 3.248 -0.251 - 2TET C25 48 3.725 3.362 -0.251 - 2TET C26 49 3.730 3.452 -0.360 - 2TET C27 50 3.658 3.426 -0.473 - 2TET C28 51 3.642 3.520 -0.587 - 2TET C29 52 3.751 3.586 -0.650 - 2TET C30 53 3.733 3.679 -0.753 - 2TET C31 54 3.604 3.715 -0.793 - 2TET O4 55 3.597 3.793 -0.898 - 2TET C32 56 3.467 3.849 -0.928 - 2TET C33 57 3.498 3.638 -0.737 - 2TET C34 58 3.512 3.545 -0.633 - 2TET C35 59 3.899 3.563 -0.615 - 2TET C36 60 3.944 3.433 -0.594 - 2TET C37 61 4.082 3.404 -0.586 - 2TET C38 62 4.178 3.507 -0.590 - 2TET C39 63 4.131 3.643 -0.590 - 2TET C40 64 3.995 3.667 -0.611 - 2TET C41 65 4.234 3.752 -0.595 - 2TET N2 66 4.229 3.826 -0.473 - 2TET C42 67 4.218 3.856 -0.716 - 2TET C43 68 3.582 3.304 -0.476 - 2TET C44 69 3.573 3.222 -0.366 - 2TET H20 70 3.778 3.399 -0.163 - 2TET H21 71 3.785 3.545 -0.363 - 2TET H22 72 3.823 3.719 -0.799 - 2TET H23 73 3.401 3.776 -0.977 - 2TET H24 74 3.480 3.937 -0.992 - 2TET H25 75 3.419 3.887 -0.838 - 2TET H26 76 3.396 3.651 -0.771 - 2TET H27 77 3.424 3.490 -0.599 - 2TET H28 78 3.886 3.342 -0.584 - 2TET H29 79 4.130 3.306 -0.584 - 2TET H30 80 4.281 3.474 -0.584 - 2TET H31 81 3.968 3.771 -0.625 - 2TET H32 82 4.334 3.708 -0.609 - 2TET H33 83 4.143 3.813 -0.419 - 2TET H34 84 4.235 3.804 -0.810 - 2TET H35 85 4.284 3.942 -0.716 - 2TET H36 86 4.117 3.899 -0.717 - 2TET H37 87 3.530 3.272 -0.564 - 2TET H38 88 3.518 3.130 -0.379 - 3TET C45 89 4.337 3.895 -0.407 - 3TET O5 90 4.445 3.896 -0.467 - 3TET C46 91 4.324 3.948 -0.269 - 3TET C47 92 4.201 3.938 -0.198 - 3TET C48 93 4.196 3.979 -0.065 - 3TET C49 94 4.305 4.037 -0.001 - 3TET C50 95 4.307 4.063 0.137 - 3TET C51 96 4.276 3.965 0.236 - 3TET C52 97 4.264 4.015 0.372 - 3TET C53 98 4.292 4.147 0.404 - 3TET O6 99 4.284 4.204 0.531 - 3TET C54 100 4.244 4.126 0.647 - 3TET C55 101 4.334 4.237 0.306 - 3TET C56 102 4.346 4.193 0.178 - 3TET C57 103 4.240 3.827 0.221 - 3TET C58 104 4.331 3.744 0.163 - 3TET C59 105 4.316 3.611 0.144 - 3TET C60 106 4.192 3.552 0.178 - 3TET C61 107 4.090 3.645 0.233 - 3TET C62 108 4.119 3.780 0.262 - 3TET C63 109 3.955 3.592 0.266 - 3TET N3 110 3.858 3.660 0.186 - 3TET C64 111 3.924 3.607 0.414 - 3TET C65 112 4.424 4.046 -0.071 - 3TET C66 113 4.435 4.005 -0.203 - 3TET H39 114 4.115 3.893 -0.245 - 3TET H40 115 4.102 3.971 -0.011 - 3TET H41 116 4.232 3.949 0.453 - 3TET H42 117 4.321 4.053 0.674 - 3TET H43 118 4.148 4.076 0.630 - 3TET H44 119 4.237 4.200 0.728 - 3TET H45 120 4.343 4.344 0.322 - 3TET H46 121 4.362 4.267 0.100 - 3TET H47 122 4.430 3.777 0.131 - 3TET H48 123 4.390 3.544 0.099 - 3TET H49 124 4.175 3.445 0.165 - 3TET H50 125 4.039 3.839 0.306 - 3TET H51 126 3.952 3.485 0.243 - 3TET H52 127 3.838 3.758 0.202 - 3TET H53 128 3.922 3.711 0.449 - 3TET H54 129 4.001 3.552 0.469 - 3TET H55 130 3.824 3.564 0.423 - 3TET H56 131 4.516 4.088 -0.031 - 3TET H57 132 4.530 4.025 -0.252 - 4TET C67 133 3.774 3.599 0.095 - 4TET O7 134 3.772 3.479 0.090 - 4TET C68 135 3.702 3.683 -0.005 - 4TET C69 136 3.596 3.635 -0.080 - 4TET C70 137 3.532 3.710 -0.176 - 4TET C71 138 3.582 3.837 -0.219 - 4TET C72 139 3.508 3.909 -0.320 - 4TET C73 140 3.454 4.037 -0.289 - 4TET C74 141 3.367 4.099 -0.386 - 4TET C75 142 3.332 4.025 -0.499 - 4TET O8 143 3.238 4.066 -0.591 - 4TET C76 144 3.214 4.205 -0.608 - 4TET C77 145 3.380 3.896 -0.522 - 4TET C78 146 3.471 3.844 -0.435 - 4TET C79 147 3.473 4.113 -0.162 - 4TET C80 148 3.505 4.252 -0.169 - 4TET C81 149 3.534 4.326 -0.056 - 4TET C82 150 3.514 4.265 0.068 - 4TET C83 151 3.468 4.131 0.077 - 4TET C84 152 3.448 4.055 -0.039 - 4TET C85 153 3.459 4.072 0.214 - 4TET N4 154 3.568 3.980 0.234 - 4TET C86 155 3.332 3.988 0.238 - 4TET C87 156 3.691 3.888 -0.145 - 4TET C88 157 3.749 3.812 -0.045 - 4TET H58 158 3.559 3.537 -0.050 - 4TET H59 159 3.447 3.664 -0.226 - 4TET H60 160 3.337 4.203 -0.375 - 4TET H61 161 3.183 4.227 -0.712 - 4TET H62 162 3.306 4.263 -0.598 - 4TET H63 163 3.141 4.253 -0.543 - 4TET H64 164 3.343 3.843 -0.609 - 4TET H65 165 3.516 3.750 -0.467 - 4TET H66 166 3.508 4.292 -0.270 - 4TET H67 167 3.558 4.432 -0.066 - 4TET H68 168 3.532 4.329 0.154 - 4TET H69 169 3.425 3.951 -0.027 - 4TET H70 170 3.462 4.148 0.293 - 4TET H71 171 3.570 3.890 0.187 - 4TET H72 172 3.322 3.900 0.174 - 4TET H73 173 3.241 4.047 0.224 - 4TET H74 174 3.340 3.958 0.343 - 4TET H75 175 3.722 3.992 -0.157 - 4TET H76 176 3.828 3.859 0.013 - 5CAP C89 177 4.309 3.139 0.891 - 5CAP O9 178 4.252 3.070 0.780 - 5CAP H77 179 4.378 3.216 0.854 - 5CAP H78 180 4.344 3.069 0.966 - 5CAP H79 181 4.229 3.199 0.937 - 6CAP C90 182 3.948 4.181 0.192 - 6CAP C91 183 3.855 4.203 0.314 - 6CAP C92 184 3.830 4.354 0.347 - 6CAP C93 185 3.928 4.143 0.446 - 6CAP O10 186 3.723 4.151 0.299 - 6CAP C94 187 3.697 4.024 0.255 - 6CAP O11 188 3.771 3.927 0.266 - 6CAP H80 189 3.991 4.081 0.198 - 6CAP H81 190 4.031 4.251 0.181 - 6CAP H82 191 3.894 4.177 0.097 - 6CAP H83 192 3.780 4.411 0.268 - 6CAP H84 193 3.923 4.404 0.376 - 6CAP H85 194 3.770 4.358 0.440 - 6CAP H86 195 3.875 4.155 0.541 - 6CAP H87 196 3.940 4.036 0.426 - 6CAP H88 197 4.025 4.192 0.458 - 4.35659 4.35659 4.35659 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 144000.0 - 197 - 1TET C1 1 3.767 2.812 0.629 - 1TET O1 2 3.639 2.803 0.636 - 1TET C2 3 3.836 2.748 0.514 - 1TET C3 4 3.758 2.677 0.416 - 1TET C4 5 3.820 2.636 0.297 - 1TET C5 6 3.955 2.662 0.271 - 1TET C6 7 4.012 2.618 0.145 - 1TET C7 8 4.066 2.712 0.049 - 1TET C8 9 4.126 2.666 -0.070 - 1TET C9 10 4.132 2.521 -0.094 - 1TET O2 11 4.181 2.470 -0.213 - 1TET C10 12 4.300 2.529 -0.263 - 1TET C11 13 4.082 2.432 0.003 - 1TET C12 14 4.030 2.482 0.121 - 1TET C13 15 4.057 2.859 0.066 - 1TET C14 16 4.176 2.943 0.065 - 1TET C15 17 4.171 3.079 0.087 - 1TET C16 18 4.044 3.139 0.101 - 1TET C17 19 3.928 3.063 0.105 - 1TET C18 20 3.938 2.923 0.087 - 1TET C19 21 3.789 3.117 0.126 - 1TET N1 22 3.762 3.221 0.024 - 1TET C20 23 3.769 3.182 0.262 - 1TET C21 24 4.027 2.733 0.368 - 1TET C22 25 3.966 2.784 0.487 - 1TET H1 26 3.650 2.672 0.427 - 1TET H2 27 3.750 2.591 0.226 - 1TET H3 28 4.155 2.745 -0.138 - 1TET H4 29 4.270 2.569 -0.360 - 1TET H5 30 4.380 2.456 -0.278 - 1TET H6 31 4.339 2.607 -0.196 - 1TET H7 32 4.095 2.326 -0.014 - 1TET H8 33 3.998 2.415 0.200 - 1TET H9 34 4.275 2.898 0.067 - 1TET H10 35 4.263 3.135 0.093 - 1TET H11 36 4.041 3.246 0.118 - 1TET H12 37 3.842 2.871 0.082 - 1TET H13 38 3.715 3.038 0.118 - 1TET H14 39 3.823 3.302 0.016 - 1TET H15 40 3.820 3.126 0.340 - 1TET H16 41 3.661 3.177 0.278 - 1TET H17 42 3.801 3.285 0.268 - 1TET H18 43 4.133 2.749 0.349 - 1TET H19 44 4.022 2.844 0.557 - 2TET C23 45 3.673 3.221 -0.076 - 2TET O3 46 3.586 3.133 -0.070 - 2TET C24 47 3.677 3.322 -0.187 - 2TET C25 48 3.745 3.446 -0.181 - 2TET C26 49 3.749 3.537 -0.290 - 2TET C27 50 3.687 3.503 -0.410 - 2TET C28 51 3.675 3.611 -0.516 - 2TET C29 52 3.789 3.658 -0.587 - 2TET C30 53 3.762 3.753 -0.690 - 2TET C31 54 3.635 3.803 -0.718 - 2TET O4 55 3.622 3.882 -0.827 - 2TET C32 56 3.493 3.933 -0.859 - 2TET C33 57 3.527 3.755 -0.643 - 2TET C34 58 3.547 3.670 -0.533 - 2TET C35 59 3.930 3.606 -0.564 - 2TET C36 60 3.965 3.475 -0.521 - 2TET C37 61 4.094 3.442 -0.488 - 2TET C38 62 4.195 3.536 -0.514 - 2TET C39 63 4.173 3.662 -0.564 - 2TET C40 64 4.035 3.698 -0.582 - 2TET C41 65 4.281 3.761 -0.593 - 2TET N2 66 4.273 3.857 -0.486 - 2TET C42 67 4.279 3.821 -0.736 - 2TET C43 68 3.619 3.377 -0.422 - 2TET C44 69 3.622 3.284 -0.314 - 2TET H20 70 3.792 3.473 -0.088 - 2TET H21 71 3.781 3.641 -0.283 - 2TET H22 72 3.841 3.787 -0.757 - 2TET H23 73 3.489 3.998 -0.947 - 2TET H24 74 3.455 3.995 -0.778 - 2TET H25 75 3.427 3.848 -0.877 - 2TET H26 76 3.427 3.797 -0.652 - 2TET H27 77 3.462 3.656 -0.468 - 2TET H28 78 3.894 3.395 -0.502 - 2TET H29 79 4.125 3.343 -0.452 - 2TET H30 80 4.298 3.507 -0.494 - 2TET H31 81 4.010 3.797 -0.617 - 2TET H32 82 4.378 3.711 -0.585 - 2TET H33 83 4.206 3.833 -0.412 - 2TET H34 84 4.376 3.870 -0.747 - 2TET H35 85 4.205 3.903 -0.739 - 2TET H36 86 4.263 3.752 -0.818 - 2TET H37 87 3.579 3.344 -0.517 - 2TET H38 88 3.570 3.189 -0.322 - 3TET C45 89 4.380 3.940 -0.450 - 3TET O5 90 4.473 3.963 -0.528 - 3TET C46 91 4.375 4.008 -0.319 - 3TET C47 92 4.258 4.015 -0.246 - 3TET C48 93 4.259 4.080 -0.119 - 3TET C49 94 4.380 4.136 -0.065 - 3TET C50 95 4.388 4.194 0.071 - 3TET C51 96 4.356 4.121 0.192 - 3TET C52 97 4.353 4.190 0.319 - 3TET C53 98 4.401 4.324 0.334 - 3TET O6 99 4.395 4.396 0.452 - 3TET C54 100 4.345 4.333 0.569 - 3TET C55 101 4.434 4.389 0.215 - 3TET C56 102 4.438 4.327 0.090 - 3TET C57 103 4.325 3.979 0.183 - 3TET C58 104 4.410 3.893 0.115 - 3TET C59 105 4.388 3.752 0.130 - 3TET C60 106 4.280 3.702 0.200 - 3TET C61 107 4.193 3.797 0.262 - 3TET C62 108 4.223 3.932 0.262 - 3TET C63 109 4.090 3.733 0.354 - 3TET N3 110 3.971 3.735 0.278 - 3TET C64 111 4.061 3.818 0.476 - 3TET C65 112 4.495 4.120 -0.138 - 3TET C66 113 4.495 4.058 -0.265 - 3TET H39 114 4.163 3.979 -0.285 - 3TET H40 115 4.167 4.088 -0.061 - 3TET H41 116 4.315 4.131 0.401 - 3TET H42 117 4.411 4.251 0.600 - 3TET H43 118 4.241 4.302 0.555 - 3TET H44 119 4.339 4.407 0.650 - 3TET H45 120 4.467 4.491 0.234 - 3TET H46 121 4.478 4.383 0.007 - 3TET H47 122 4.495 3.929 0.059 - 3TET H48 123 4.450 3.684 0.071 - 3TET H49 124 4.269 3.596 0.208 - 3TET H50 125 4.159 4.002 0.316 - 3TET H51 126 4.117 3.632 0.386 - 3TET H52 127 3.949 3.815 0.220 - 3TET H53 128 3.992 3.754 0.531 - 3TET H54 129 4.007 3.911 0.462 - 3TET H55 130 4.145 3.840 0.543 - 3TET H56 131 4.585 4.170 -0.104 - 3TET H57 132 4.588 4.048 -0.320 - 4TET C67 133 3.880 3.629 0.259 - 4TET O7 134 3.891 3.525 0.328 - 4TET C68 135 3.765 3.642 0.163 - 4TET C69 136 3.652 3.560 0.182 - 4TET C70 137 3.548 3.558 0.088 - 4TET C71 138 3.544 3.659 -0.014 - 4TET C72 139 3.436 3.661 -0.111 - 4TET C73 140 3.369 3.788 -0.151 - 4TET C74 141 3.265 3.779 -0.248 - 4TET C75 142 3.226 3.657 -0.301 - 4TET O8 143 3.126 3.667 -0.404 - 4TET C76 144 3.147 3.586 -0.517 - 4TET C77 145 3.291 3.540 -0.261 - 4TET C78 146 3.393 3.536 -0.167 - 4TET C79 147 3.415 3.926 -0.099 - 4TET C80 148 3.429 4.035 -0.189 - 4TET C81 149 3.479 4.158 -0.147 - 4TET C82 150 3.504 4.175 -0.012 - 4TET C83 151 3.485 4.080 0.081 - 4TET C84 152 3.443 3.952 0.033 - 4TET C85 153 3.528 4.109 0.226 - 4TET N4 154 3.658 4.051 0.245 - 4TET C86 155 3.420 4.052 0.325 - 4TET C87 156 3.651 3.744 -0.023 - 4TET C88 157 3.761 3.736 0.060 - 4TET H58 158 3.646 3.492 0.266 - 4TET H59 159 3.466 3.491 0.113 - 4TET H60 160 3.211 3.871 -0.266 - 4TET H61 161 3.241 3.609 -0.565 - 4TET H62 162 3.066 3.607 -0.588 - 4TET H63 163 3.152 3.479 -0.493 - 4TET H64 164 3.252 3.448 -0.305 - 4TET H65 165 3.445 3.443 -0.143 - 4TET H66 166 3.396 4.017 -0.291 - 4TET H67 167 3.501 4.240 -0.216 - 4TET H68 168 3.555 4.264 0.022 - 4TET H69 169 3.418 3.868 0.096 - 4TET H70 170 3.533 4.216 0.248 - 4TET H71 171 3.668 3.951 0.228 - 4TET H72 172 3.323 4.095 0.298 - 4TET H73 173 3.444 4.070 0.430 - 4TET H74 174 3.407 3.944 0.310 - 4TET H75 175 3.655 3.804 -0.114 - 4TET H76 176 3.845 3.799 0.033 - 5CAP C89 177 3.774 2.963 0.820 - 5CAP O9 178 3.840 2.890 0.712 - 5CAP H77 179 3.703 3.030 0.773 - 5CAP H78 180 3.836 3.016 0.894 - 5CAP H79 181 3.720 2.884 0.873 - 6CAP C90 182 3.913 4.300 0.039 - 6CAP C91 183 3.888 4.325 0.190 - 6CAP C92 184 3.857 4.469 0.218 - 6CAP C93 185 4.013 4.309 0.283 - 6CAP O10 186 3.779 4.253 0.248 - 6CAP C94 187 3.777 4.119 0.238 - 6CAP O11 188 3.872 4.041 0.225 - 6CAP H80 189 3.826 4.318 -0.025 - 6CAP H81 190 3.942 4.196 0.023 - 6CAP H82 191 3.991 4.364 -0.004 - 6CAP H83 192 3.938 4.531 0.179 - 6CAP H84 193 3.838 4.495 0.322 - 6CAP H85 194 3.765 4.497 0.164 - 6CAP H86 195 4.062 4.215 0.260 - 6CAP H87 196 4.077 4.394 0.265 - 6CAP H88 197 3.984 4.303 0.389 - 4.36410 4.36410 4.36410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 146000.0 - 197 - 1TET C1 1 3.818 3.116 0.680 - 1TET O1 2 3.737 3.025 0.676 - 1TET C2 3 3.915 3.109 0.566 - 1TET C3 4 3.934 2.996 0.492 - 1TET C4 5 4.035 2.988 0.391 - 1TET C5 6 4.118 3.093 0.364 - 1TET C6 7 4.210 3.093 0.254 - 1TET C7 8 4.177 3.053 0.122 - 1TET C8 9 4.274 3.070 0.024 - 1TET C9 10 4.399 3.125 0.043 - 1TET O2 11 4.480 3.144 -0.059 - 1TET C10 12 4.610 3.194 -0.034 - 1TET C11 13 4.433 3.157 0.177 - 1TET C12 14 4.335 3.147 0.278 - 1TET C13 15 4.058 2.992 0.085 - 1TET C14 16 4.059 2.865 0.026 - 1TET C15 17 3.940 2.801 -0.019 - 1TET C16 18 3.817 2.860 0.008 - 1TET C17 19 3.813 2.988 0.065 - 1TET C18 20 3.932 3.053 0.101 - 1TET C19 21 3.676 3.061 0.089 - 1TET N1 22 3.658 3.153 -0.025 - 1TET C20 23 3.674 3.143 0.220 - 1TET C21 24 4.103 3.206 0.445 - 1TET C22 25 4.004 3.216 0.548 - 1TET H1 26 3.886 2.898 0.497 - 1TET H2 27 4.057 2.900 0.331 - 1TET H3 28 4.246 3.045 -0.078 - 1TET H4 29 4.664 3.126 0.032 - 1TET H5 30 4.612 3.294 0.010 - 1TET H6 31 4.655 3.201 -0.134 - 1TET H7 32 4.529 3.198 0.207 - 1TET H8 33 4.371 3.175 0.377 - 1TET H9 34 4.154 2.818 0.008 - 1TET H10 35 3.951 2.705 -0.067 - 1TET H11 36 3.722 2.813 -0.016 - 1TET H12 37 3.926 3.153 0.141 - 1TET H13 38 3.603 2.980 0.100 - 1TET H14 39 3.707 3.242 -0.014 - 1TET H15 40 3.737 3.232 0.215 - 1TET H16 41 3.706 3.077 0.301 - 1TET H17 42 3.573 3.182 0.236 - 1TET H18 43 4.164 3.292 0.421 - 1TET H19 44 4.004 3.308 0.606 - 2TET C23 45 3.584 3.125 -0.146 - 2TET O3 46 3.535 3.014 -0.159 - 2TET C24 47 3.579 3.224 -0.249 - 2TET C25 48 3.673 3.331 -0.258 - 2TET C26 49 3.669 3.418 -0.360 - 2TET C27 50 3.574 3.402 -0.467 - 2TET C28 51 3.566 3.501 -0.582 - 2TET C29 52 3.678 3.558 -0.648 - 2TET C30 53 3.659 3.642 -0.760 - 2TET C31 54 3.531 3.680 -0.798 - 2TET O4 55 3.520 3.775 -0.898 - 2TET C32 56 3.390 3.803 -0.961 - 2TET C33 57 3.426 3.632 -0.730 - 2TET C34 58 3.438 3.538 -0.627 - 2TET C35 59 3.821 3.518 -0.617 - 2TET C36 60 3.859 3.386 -0.586 - 2TET C37 61 3.994 3.353 -0.565 - 2TET C38 62 4.101 3.446 -0.579 - 2TET C39 63 4.069 3.578 -0.610 - 2TET C40 64 3.930 3.613 -0.623 - 2TET C41 65 4.178 3.677 -0.619 - 2TET N2 66 4.198 3.743 -0.491 - 2TET C42 67 4.139 3.780 -0.721 - 2TET C43 68 3.469 3.304 -0.447 - 2TET C44 69 3.473 3.216 -0.339 - 2TET H20 70 3.754 3.339 -0.186 - 2TET H21 71 3.737 3.502 -0.361 - 2TET H22 72 3.746 3.681 -0.810 - 2TET H23 73 3.337 3.878 -0.902 - 2TET H24 74 3.335 3.708 -0.963 - 2TET H25 75 3.397 3.840 -1.063 - 2TET H26 76 3.325 3.669 -0.742 - 2TET H27 77 3.350 3.506 -0.574 - 2TET H28 78 3.797 3.299 -0.570 - 2TET H29 79 4.021 3.250 -0.542 - 2TET H30 80 4.203 3.410 -0.568 - 2TET H31 81 3.901 3.717 -0.640 - 2TET H32 82 4.267 3.620 -0.648 - 2TET H33 83 4.117 3.759 -0.431 - 2TET H34 84 4.078 3.744 -0.804 - 2TET H35 85 4.228 3.824 -0.769 - 2TET H36 86 4.078 3.861 -0.681 - 2TET H37 87 3.391 3.289 -0.520 - 2TET H38 88 3.395 3.140 -0.339 - 3TET C45 89 4.322 3.789 -0.451 - 3TET O5 90 4.415 3.787 -0.524 - 3TET C46 91 4.331 3.826 -0.306 - 3TET C47 92 4.231 3.788 -0.213 - 3TET C48 93 4.239 3.826 -0.082 - 3TET C49 94 4.347 3.902 -0.033 - 3TET C50 95 4.352 3.949 0.103 - 3TET C51 96 4.337 3.865 0.216 - 3TET C52 97 4.346 3.917 0.342 - 3TET C53 98 4.362 4.057 0.363 - 3TET O6 99 4.358 4.124 0.490 - 3TET C54 100 4.400 4.042 0.603 - 3TET C55 101 4.373 4.140 0.250 - 3TET C56 102 4.380 4.086 0.121 - 3TET C57 103 4.309 3.721 0.196 - 3TET C58 104 4.398 3.640 0.126 - 3TET C59 105 4.357 3.511 0.101 - 3TET C60 106 4.240 3.457 0.156 - 3TET C61 107 4.150 3.538 0.216 - 3TET C62 108 4.181 3.671 0.234 - 3TET C63 109 4.012 3.493 0.251 - 3TET N3 110 3.920 3.577 0.175 - 3TET C64 111 3.982 3.512 0.400 - 3TET C65 112 4.450 3.933 -0.121 - 3TET C66 113 4.447 3.894 -0.249 - 3TET H39 114 4.139 3.734 -0.232 - 3TET H40 115 4.155 3.798 -0.020 - 3TET H41 116 4.341 3.846 0.424 - 3TET H42 117 4.309 4.019 0.659 - 3TET H43 118 4.473 4.102 0.658 - 3TET H44 119 4.443 3.946 0.579 - 3TET H45 120 4.377 4.247 0.273 - 3TET H46 121 4.391 4.148 0.032 - 3TET H47 122 4.494 3.672 0.087 - 3TET H48 123 4.422 3.447 0.042 - 3TET H49 124 4.227 3.351 0.137 - 3TET H50 125 4.109 3.741 0.279 - 3TET H51 126 3.999 3.388 0.227 - 3TET H52 127 3.915 3.678 0.189 - 3TET H53 128 4.068 3.497 0.465 - 3TET H54 129 3.907 3.441 0.436 - 3TET H55 130 3.954 3.616 0.420 - 3TET H56 131 4.536 3.983 -0.080 - 3TET H57 132 4.535 3.918 -0.307 - 4TET C67 133 3.830 3.534 0.082 - 4TET O7 134 3.812 3.412 0.073 - 4TET C68 135 3.761 3.636 0.002 - 4TET C69 136 3.808 3.760 -0.026 - 4TET C70 137 3.733 3.846 -0.114 - 4TET C71 138 3.610 3.815 -0.164 - 4TET C72 139 3.530 3.900 -0.261 - 4TET C73 140 3.503 4.037 -0.236 - 4TET C74 141 3.429 4.106 -0.331 - 4TET C75 142 3.379 4.041 -0.448 - 4TET O8 143 3.291 4.102 -0.543 - 4TET C76 144 3.297 4.240 -0.562 - 4TET C77 145 3.395 3.906 -0.464 - 4TET C78 146 3.473 3.836 -0.371 - 4TET C79 147 3.540 4.093 -0.108 - 4TET C80 148 3.603 4.217 -0.106 - 4TET C81 149 3.644 4.269 0.021 - 4TET C82 150 3.614 4.205 0.139 - 4TET C83 151 3.544 4.084 0.138 - 4TET C84 152 3.505 4.034 0.017 - 4TET C85 153 3.518 4.007 0.268 - 4TET N4 154 3.607 3.887 0.284 - 4TET C86 155 3.372 3.959 0.277 - 4TET C87 156 3.551 3.698 -0.112 - 4TET C88 157 3.628 3.608 -0.044 - 4TET H58 158 3.907 3.793 0.004 - 4TET H59 159 3.780 3.940 -0.142 - 4TET H60 160 3.404 4.212 -0.319 - 4TET H61 161 3.393 4.287 -0.542 - 4TET H62 162 3.220 4.293 -0.506 - 4TET H63 163 3.269 4.262 -0.666 - 4TET H64 164 3.349 3.857 -0.550 - 4TET H65 165 3.489 3.729 -0.378 - 4TET H66 166 3.632 4.271 -0.196 - 4TET H67 167 3.691 4.367 0.030 - 4TET H68 168 3.646 4.249 0.233 - 4TET H69 169 3.459 3.936 0.012 - 4TET H70 170 3.525 4.074 0.354 - 4TET H71 171 3.583 3.795 0.246 - 4TET H72 172 3.301 4.041 0.285 - 4TET H73 173 3.361 3.889 0.361 - 4TET H74 174 3.343 3.897 0.191 - 4TET H75 175 3.450 3.672 -0.140 - 4TET H76 176 3.585 3.512 -0.014 - 5CAP C89 177 3.713 3.225 0.868 - 5CAP O9 178 3.815 3.219 0.769 - 5CAP H77 179 3.743 3.307 0.934 - 5CAP H78 180 3.705 3.128 0.916 - 5CAP H79 181 3.619 3.252 0.820 - 6CAP C90 182 3.993 4.032 0.237 - 6CAP C91 183 3.922 4.051 0.374 - 6CAP C92 184 3.928 4.194 0.419 - 6CAP C93 185 3.987 3.967 0.482 - 6CAP O10 186 3.777 4.029 0.352 - 6CAP C94 187 3.735 3.909 0.325 - 6CAP O11 188 3.799 3.806 0.324 - 6CAP H80 189 3.946 4.080 0.150 - 6CAP H81 190 4.021 3.928 0.218 - 6CAP H82 191 4.093 4.078 0.231 - 6CAP H83 192 3.874 4.259 0.349 - 6CAP H84 193 4.032 4.222 0.439 - 6CAP H85 194 3.878 4.204 0.515 - 6CAP H86 195 4.094 3.992 0.480 - 6CAP H87 196 3.959 3.984 0.585 - 6CAP H88 197 3.983 3.861 0.459 - 4.35443 4.35443 4.35443 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 158000.0 - 197 - 1TET C1 1 3.931 3.087 0.712 - 1TET O1 2 3.854 2.989 0.721 - 1TET C2 3 4.012 3.088 0.584 - 1TET C3 4 4.021 2.976 0.499 - 1TET C4 5 4.098 2.980 0.377 - 1TET C5 6 4.155 3.098 0.330 - 1TET C6 7 4.231 3.110 0.203 - 1TET C7 8 4.181 3.050 0.082 - 1TET C8 9 4.250 3.053 -0.038 - 1TET C9 10 4.376 3.113 -0.039 - 1TET O2 11 4.432 3.127 -0.160 - 1TET C10 12 4.565 3.175 -0.180 - 1TET C11 13 4.430 3.158 0.084 - 1TET C12 14 4.361 3.160 0.203 - 1TET C13 15 4.046 2.994 0.075 - 1TET C14 16 4.033 2.859 0.036 - 1TET C15 17 3.901 2.813 0.026 - 1TET C16 18 3.790 2.893 0.056 - 1TET C17 19 3.805 3.025 0.102 - 1TET C18 20 3.934 3.074 0.105 - 1TET C19 21 3.694 3.120 0.123 - 1TET N1 22 3.673 3.203 0.003 - 1TET C20 23 3.702 3.198 0.256 - 1TET C21 24 4.143 3.206 0.421 - 1TET C22 25 4.074 3.205 0.543 - 1TET H1 26 3.969 2.882 0.519 - 1TET H2 27 4.105 2.892 0.314 - 1TET H3 28 4.215 3.006 -0.129 - 1TET H4 29 4.581 3.275 -0.138 - 1TET H5 30 4.580 3.176 -0.288 - 1TET H6 31 4.637 3.102 -0.145 - 1TET H7 32 4.531 3.200 0.078 - 1TET H8 33 4.396 3.198 0.299 - 1TET H9 34 4.115 2.789 0.024 - 1TET H10 35 3.886 2.709 -0.001 - 1TET H11 36 3.691 2.854 0.033 - 1TET H12 37 3.959 3.175 0.133 - 1TET H13 38 3.606 3.059 0.139 - 1TET H14 39 3.739 3.280 -0.006 - 1TET H15 40 3.756 3.138 0.330 - 1TET H16 41 3.600 3.215 0.291 - 1TET H17 42 3.748 3.297 0.256 - 1TET H18 43 4.195 3.294 0.387 - 1TET H19 44 4.064 3.299 0.598 - 2TET C23 45 3.590 3.171 -0.102 - 2TET O3 46 3.512 3.077 -0.092 - 2TET C24 47 3.585 3.256 -0.225 - 2TET C25 48 3.675 3.363 -0.243 - 2TET C26 49 3.656 3.445 -0.357 - 2TET C27 50 3.560 3.419 -0.456 - 2TET C28 51 3.542 3.497 -0.573 - 2TET C29 52 3.648 3.530 -0.659 - 2TET C30 53 3.625 3.621 -0.763 - 2TET C31 54 3.498 3.675 -0.791 - 2TET O4 55 3.474 3.778 -0.877 - 2TET C32 56 3.579 3.839 -0.940 - 2TET C33 57 3.392 3.635 -0.714 - 2TET C34 58 3.415 3.546 -0.604 - 2TET C35 59 3.789 3.476 -0.649 - 2TET C36 60 3.815 3.340 -0.638 - 2TET C37 61 3.947 3.289 -0.621 - 2TET C38 62 4.050 3.381 -0.618 - 2TET C39 63 4.038 3.518 -0.634 - 2TET C40 64 3.903 3.565 -0.647 - 2TET C41 65 4.156 3.610 -0.646 - 2TET N2 66 4.182 3.668 -0.514 - 2TET C42 67 4.142 3.721 -0.758 - 2TET C43 68 3.475 3.308 -0.433 - 2TET C44 69 3.487 3.229 -0.324 - 2TET H20 70 3.755 3.388 -0.174 - 2TET H21 71 3.717 3.535 -0.363 - 2TET H22 72 3.704 3.658 -0.828 - 2TET H23 73 3.543 3.909 -1.016 - 2TET H24 74 3.630 3.760 -0.995 - 2TET H25 75 3.654 3.879 -0.871 - 2TET H26 76 3.296 3.681 -0.731 - 2TET H27 77 3.331 3.528 -0.539 - 2TET H28 78 3.735 3.268 -0.627 - 2TET H29 79 3.948 3.182 -0.615 - 2TET H30 80 4.152 3.344 -0.620 - 2TET H31 81 3.887 3.672 -0.658 - 2TET H32 82 4.238 3.545 -0.678 - 2TET H33 83 4.099 3.681 -0.455 - 2TET H34 84 4.097 3.686 -0.850 - 2TET H35 85 4.238 3.766 -0.784 - 2TET H36 86 4.086 3.807 -0.718 - 2TET H37 87 3.408 3.276 -0.514 - 2TET H38 88 3.416 3.147 -0.313 - 3TET C45 89 4.308 3.703 -0.465 - 3TET O5 90 4.405 3.674 -0.529 - 3TET C46 91 4.325 3.770 -0.333 - 3TET C47 92 4.214 3.784 -0.244 - 3TET C48 93 4.225 3.841 -0.119 - 3TET C49 94 4.345 3.895 -0.074 - 3TET C50 95 4.361 3.952 0.065 - 3TET C51 96 4.340 3.874 0.180 - 3TET C52 97 4.343 3.933 0.308 - 3TET C53 98 4.389 4.059 0.328 - 3TET O6 99 4.405 4.092 0.462 - 3TET C54 100 4.468 4.216 0.489 - 3TET C55 101 4.426 4.134 0.213 - 3TET C56 102 4.407 4.082 0.081 - 3TET C57 103 4.279 3.733 0.173 - 3TET C58 104 4.350 3.632 0.104 - 3TET C59 105 4.311 3.503 0.090 - 3TET C60 106 4.184 3.467 0.146 - 3TET C61 107 4.115 3.556 0.228 - 3TET C62 108 4.165 3.690 0.240 - 3TET C63 109 3.978 3.524 0.290 - 3TET N3 110 3.882 3.601 0.217 - 3TET C64 111 3.965 3.565 0.441 - 3TET C65 112 4.456 3.892 -0.162 - 3TET C66 113 4.445 3.816 -0.286 - 3TET H39 114 4.111 3.755 -0.262 - 3TET H40 115 4.141 3.842 -0.051 - 3TET H41 116 4.326 3.866 0.392 - 3TET H42 117 4.568 4.222 0.443 - 3TET H43 118 4.478 4.219 0.598 - 3TET H44 119 4.414 4.307 0.462 - 3TET H45 120 4.464 4.234 0.232 - 3TET H46 121 4.438 4.138 -0.007 - 3TET H47 122 4.443 3.663 0.057 - 3TET H48 123 4.369 3.433 0.031 - 3TET H49 124 4.139 3.368 0.134 - 3TET H50 125 4.116 3.764 0.304 - 3TET H51 126 3.954 3.418 0.279 - 3TET H52 127 3.851 3.692 0.249 - 3TET H53 128 4.000 3.483 0.504 - 3TET H54 129 3.860 3.581 0.467 - 3TET H55 130 4.015 3.659 0.468 - 3TET H56 131 4.553 3.924 -0.125 - 3TET H57 132 4.528 3.807 -0.355 - 4TET C67 133 3.817 3.555 0.105 - 4TET O7 134 3.839 3.445 0.061 - 4TET C68 135 3.730 3.643 0.018 - 4TET C69 136 3.766 3.779 0.009 - 4TET C70 137 3.706 3.864 -0.081 - 4TET C71 138 3.595 3.823 -0.162 - 4TET C72 139 3.538 3.904 -0.265 - 4TET C73 140 3.518 4.046 -0.254 - 4TET C74 141 3.483 4.119 -0.373 - 4TET C75 142 3.467 4.062 -0.498 - 4TET O8 143 3.419 4.148 -0.592 - 4TET C76 144 3.464 4.137 -0.732 - 4TET C77 145 3.486 3.923 -0.507 - 4TET C78 146 3.519 3.851 -0.391 - 4TET C79 147 3.551 4.121 -0.131 - 4TET C80 148 3.638 4.235 -0.143 - 4TET C81 149 3.674 4.300 -0.028 - 4TET C82 150 3.633 4.261 0.101 - 4TET C83 151 3.547 4.151 0.118 - 4TET C84 152 3.507 4.089 -0.003 - 4TET C85 153 3.509 4.104 0.255 - 4TET N4 154 3.570 3.972 0.266 - 4TET C86 155 3.359 4.095 0.276 - 4TET C87 156 3.550 3.687 -0.142 - 4TET C88 157 3.619 3.602 -0.050 - 4TET H58 158 3.855 3.820 0.058 - 4TET H59 159 3.757 3.960 -0.082 - 4TET H60 160 3.468 4.227 -0.362 - 4TET H61 161 3.573 4.148 -0.739 - 4TET H62 162 3.415 4.212 -0.795 - 4TET H63 163 3.437 4.044 -0.783 - 4TET H64 164 3.467 3.873 -0.603 - 4TET H65 165 3.534 3.745 -0.410 - 4TET H66 166 3.676 4.272 -0.237 - 4TET H67 167 3.744 4.383 -0.040 - 4TET H68 168 3.652 4.325 0.187 - 4TET H69 169 3.444 4.001 -0.004 - 4TET H70 170 3.556 4.167 0.332 - 4TET H71 171 3.531 3.898 0.209 - 4TET H72 172 3.330 4.059 0.376 - 4TET H73 173 3.322 4.024 0.202 - 4TET H74 174 3.323 4.197 0.262 - 4TET H75 175 3.467 3.643 -0.197 - 4TET H76 176 3.579 3.502 -0.034 - 5CAP C89 177 3.867 3.182 0.928 - 5CAP O9 178 3.949 3.187 0.806 - 5CAP H77 179 3.895 3.255 1.005 - 5CAP H78 180 3.882 3.084 0.974 - 5CAP H79 181 3.760 3.196 0.910 - 6CAP C90 182 3.726 3.840 0.641 - 6CAP C91 183 3.766 3.971 0.571 - 6CAP C92 184 3.915 3.975 0.525 - 6CAP C93 185 3.750 4.077 0.676 - 6CAP O10 186 3.678 4.008 0.464 - 6CAP C94 187 3.661 3.927 0.355 - 6CAP O11 188 3.720 3.820 0.334 - 6CAP H80 189 3.762 3.828 0.742 - 6CAP H81 190 3.756 3.750 0.587 - 6CAP H82 191 3.618 3.838 0.657 - 6CAP H83 192 3.933 4.070 0.473 - 6CAP H84 193 3.945 3.898 0.454 - 6CAP H85 194 3.979 3.962 0.612 - 6CAP H86 195 3.799 4.061 0.773 - 6CAP H87 196 3.772 4.178 0.641 - 6CAP H88 197 3.646 4.078 0.709 - 4.36112 4.36112 4.36112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160000.0 - 197 - 1TET C1 1 3.892 3.113 0.730 - 1TET O1 2 3.796 3.040 0.744 - 1TET C2 3 3.968 3.105 0.607 - 1TET C3 4 3.964 2.997 0.513 - 1TET C4 5 4.042 2.999 0.400 - 1TET C5 6 4.122 3.108 0.357 - 1TET C6 7 4.214 3.095 0.238 - 1TET C7 8 4.198 3.001 0.127 - 1TET C8 9 4.303 2.990 0.036 - 1TET C9 10 4.423 3.057 0.043 - 1TET O2 11 4.518 3.037 -0.047 - 1TET C10 12 4.487 3.049 -0.185 - 1TET C11 13 4.441 3.145 0.144 - 1TET C12 14 4.340 3.166 0.238 - 1TET C13 15 4.065 2.934 0.094 - 1TET C14 16 4.050 2.800 0.051 - 1TET C15 17 3.918 2.750 0.032 - 1TET C16 18 3.801 2.830 0.049 - 1TET C17 19 3.815 2.965 0.091 - 1TET C18 20 3.949 3.009 0.108 - 1TET C19 21 3.690 3.051 0.112 - 1TET N1 22 3.685 3.135 0.000 - 1TET C20 23 3.707 3.135 0.240 - 1TET C21 24 4.130 3.213 0.446 - 1TET C22 25 4.056 3.210 0.574 - 1TET H1 26 3.904 2.910 0.538 - 1TET H2 27 4.050 2.908 0.342 - 1TET H3 28 4.289 2.914 -0.041 - 1TET H4 29 4.577 3.088 -0.238 - 1TET H5 30 4.401 3.111 -0.206 - 1TET H6 31 4.461 2.953 -0.229 - 1TET H7 32 4.537 3.195 0.147 - 1TET H8 33 4.371 3.241 0.311 - 1TET H9 34 4.145 2.749 0.042 - 1TET H10 35 3.917 2.648 -0.004 - 1TET H11 36 3.705 2.785 0.021 - 1TET H12 37 3.962 3.116 0.126 - 1TET H13 38 3.598 2.995 0.109 - 1TET H14 39 3.717 3.232 0.010 - 1TET H15 40 3.769 3.224 0.226 - 1TET H16 41 3.752 3.081 0.325 - 1TET H17 42 3.614 3.174 0.282 - 1TET H18 43 4.200 3.295 0.429 - 1TET H19 44 4.067 3.292 0.644 - 2TET C23 45 3.626 3.101 -0.124 - 2TET O3 46 3.577 2.992 -0.127 - 2TET C24 47 3.622 3.192 -0.240 - 2TET C25 48 3.689 3.313 -0.246 - 2TET C26 49 3.691 3.402 -0.357 - 2TET C27 50 3.618 3.368 -0.470 - 2TET C28 51 3.594 3.462 -0.583 - 2TET C29 52 3.697 3.539 -0.645 - 2TET C30 53 3.661 3.638 -0.741 - 2TET C31 54 3.526 3.661 -0.778 - 2TET O4 55 3.500 3.766 -0.867 - 2TET C32 56 3.362 3.790 -0.897 - 2TET C33 57 3.432 3.580 -0.723 - 2TET C34 58 3.462 3.494 -0.618 - 2TET C35 59 3.848 3.521 -0.623 - 2TET C36 60 3.899 3.392 -0.620 - 2TET C37 61 4.032 3.364 -0.617 - 2TET C38 62 4.120 3.473 -0.622 - 2TET C39 63 4.079 3.607 -0.632 - 2TET C40 64 3.940 3.631 -0.627 - 2TET C41 65 4.181 3.713 -0.635 - 2TET N2 66 4.180 3.751 -0.492 - 2TET C42 67 4.150 3.824 -0.729 - 2TET C43 68 3.555 3.246 -0.463 - 2TET C44 69 3.555 3.157 -0.355 - 2TET H20 70 3.749 3.342 -0.160 - 2TET H21 71 3.741 3.497 -0.352 - 2TET H22 72 3.741 3.692 -0.791 - 2TET H23 73 3.311 3.794 -0.799 - 2TET H24 74 3.310 3.712 -0.953 - 2TET H25 75 3.340 3.883 -0.950 - 2TET H26 76 3.327 3.594 -0.747 - 2TET H27 77 3.378 3.444 -0.572 - 2TET H28 78 3.829 3.309 -0.632 - 2TET H29 79 4.065 3.260 -0.612 - 2TET H30 80 4.225 3.445 -0.616 - 2TET H31 81 3.891 3.727 -0.625 - 2TET H32 82 4.275 3.668 -0.666 - 2TET H33 83 4.093 3.737 -0.442 - 2TET H34 84 4.122 3.802 -0.833 - 2TET H35 85 4.231 3.897 -0.728 - 2TET H36 86 4.062 3.876 -0.689 - 2TET H37 87 3.500 3.224 -0.554 - 2TET H38 88 3.503 3.062 -0.356 - 3TET C45 89 4.296 3.792 -0.423 - 3TET O5 90 4.401 3.782 -0.478 - 3TET C46 91 4.300 3.843 -0.282 - 3TET C47 92 4.187 3.827 -0.194 - 3TET C48 93 4.204 3.859 -0.058 - 3TET C49 94 4.322 3.911 -0.004 - 3TET C50 95 4.331 3.938 0.139 - 3TET C51 96 4.301 3.841 0.236 - 3TET C52 97 4.308 3.874 0.372 - 3TET C53 98 4.354 3.999 0.424 - 3TET O6 99 4.351 4.013 0.558 - 3TET C54 100 4.340 4.144 0.608 - 3TET C55 101 4.386 4.095 0.327 - 3TET C56 102 4.376 4.067 0.193 - 3TET C57 103 4.259 3.706 0.201 - 3TET C58 104 4.340 3.613 0.134 - 3TET C59 105 4.303 3.482 0.113 - 3TET C60 106 4.178 3.439 0.148 - 3TET C61 107 4.093 3.527 0.219 - 3TET C62 108 4.135 3.657 0.240 - 3TET C63 109 3.957 3.490 0.253 - 3TET N3 110 3.867 3.574 0.183 - 3TET C64 111 3.926 3.513 0.400 - 3TET C65 112 4.432 3.930 -0.090 - 3TET C66 113 4.422 3.893 -0.225 - 3TET H39 114 4.090 3.788 -0.220 - 3TET H40 115 4.124 3.834 0.010 - 3TET H41 116 4.271 3.806 0.448 - 3TET H42 117 4.248 4.182 0.561 - 3TET H43 118 4.429 4.202 0.584 - 3TET H44 119 4.325 4.135 0.716 - 3TET H45 120 4.409 4.195 0.363 - 3TET H46 121 4.405 4.144 0.122 - 3TET H47 122 4.437 3.636 0.092 - 3TET H48 123 4.368 3.423 0.048 - 3TET H49 124 4.159 3.334 0.128 - 3TET H50 125 4.063 3.719 0.290 - 3TET H51 126 3.950 3.386 0.222 - 3TET H52 127 3.853 3.669 0.216 - 3TET H53 128 3.849 3.443 0.433 - 3TET H54 129 3.900 3.613 0.434 - 3TET H55 130 4.011 3.492 0.465 - 3TET H56 131 4.526 3.963 -0.046 - 3TET H57 132 4.519 3.898 -0.274 - 4TET C67 133 3.766 3.533 0.097 - 4TET O7 134 3.751 3.414 0.076 - 4TET C68 135 3.710 3.633 0.007 - 4TET C69 136 3.770 3.757 -0.018 - 4TET C70 137 3.710 3.849 -0.106 - 4TET C71 138 3.595 3.817 -0.175 - 4TET C72 139 3.537 3.907 -0.287 - 4TET C73 140 3.502 4.049 -0.265 - 4TET C74 141 3.451 4.130 -0.377 - 4TET C75 142 3.422 4.076 -0.503 - 4TET O8 143 3.376 4.152 -0.607 - 4TET C76 144 3.299 4.269 -0.575 - 4TET C77 145 3.443 3.934 -0.513 - 4TET C78 146 3.499 3.862 -0.411 - 4TET C79 147 3.536 4.122 -0.142 - 4TET C80 148 3.610 4.243 -0.144 - 4TET C81 149 3.652 4.301 -0.025 - 4TET C82 150 3.622 4.239 0.096 - 4TET C83 151 3.545 4.122 0.103 - 4TET C84 152 3.507 4.063 -0.017 - 4TET C85 153 3.524 4.066 0.243 - 4TET N4 154 3.616 3.957 0.257 - 4TET C86 155 3.376 4.028 0.250 - 4TET C87 156 3.541 3.693 -0.164 - 4TET C88 157 3.596 3.602 -0.073 - 4TET H58 158 3.869 3.789 0.014 - 4TET H59 159 3.759 3.945 -0.122 - 4TET H60 160 3.433 4.234 -0.351 - 4TET H61 161 3.268 4.321 -0.665 - 4TET H62 162 3.359 4.340 -0.516 - 4TET H63 163 3.216 4.245 -0.508 - 4TET H64 164 3.434 3.881 -0.607 - 4TET H65 165 3.517 3.760 -0.440 - 4TET H66 166 3.638 4.286 -0.239 - 4TET H67 167 3.717 4.387 -0.026 - 4TET H68 168 3.648 4.279 0.193 - 4TET H69 169 3.454 3.969 -0.019 - 4TET H70 170 3.546 4.139 0.320 - 4TET H71 171 3.577 3.867 0.231 - 4TET H72 172 3.355 3.938 0.191 - 4TET H73 173 3.309 4.110 0.223 - 4TET H74 174 3.358 4.001 0.353 - 4TET H75 175 3.458 3.668 -0.229 - 4TET H76 176 3.562 3.499 -0.067 - 5CAP C89 177 3.850 3.218 0.943 - 5CAP O9 178 3.918 3.219 0.816 - 5CAP H77 179 3.900 3.286 1.013 - 5CAP H78 180 3.837 3.121 0.993 - 5CAP H79 181 3.748 3.253 0.927 - 6CAP C90 182 3.990 3.992 0.481 - 6CAP C91 183 3.935 4.089 0.375 - 6CAP C92 184 3.996 4.070 0.241 - 6CAP C93 185 3.957 4.241 0.404 - 6CAP O10 186 3.792 4.074 0.362 - 6CAP C94 187 3.737 3.955 0.315 - 6CAP O11 188 3.785 3.845 0.319 - 6CAP H80 189 3.920 3.986 0.565 - 6CAP H81 190 4.086 4.033 0.517 - 6CAP H82 191 4.000 3.893 0.436 - 6CAP H83 192 3.954 4.133 0.163 - 6CAP H84 193 3.980 3.966 0.211 - 6CAP H85 194 4.104 4.084 0.252 - 6CAP H86 195 4.052 4.283 0.370 - 6CAP H87 196 3.877 4.297 0.356 - 6CAP H88 197 3.945 4.257 0.511 - 4.34472 4.34472 4.34472 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 162000.0 - 197 - 1TET C1 1 3.806 2.562 0.198 - 1TET O1 2 3.733 2.558 0.299 - 1TET C2 3 3.925 2.650 0.211 - 1TET C3 4 3.940 2.726 0.327 - 1TET C4 5 4.035 2.827 0.332 - 1TET C5 6 4.124 2.847 0.228 - 1TET C6 7 4.225 2.958 0.239 - 1TET C7 8 4.199 3.088 0.293 - 1TET C8 9 4.305 3.182 0.294 - 1TET C9 10 4.433 3.153 0.238 - 1TET O2 11 4.528 3.251 0.266 - 1TET C10 12 4.667 3.210 0.242 - 1TET C11 13 4.456 3.024 0.189 - 1TET C12 14 4.355 2.930 0.191 - 1TET C13 15 4.068 3.141 0.339 - 1TET C14 16 4.059 3.217 0.455 - 1TET C15 17 3.939 3.281 0.488 - 1TET C16 18 3.823 3.256 0.418 - 1TET C17 19 3.829 3.169 0.311 - 1TET C18 20 3.953 3.112 0.269 - 1TET C19 21 3.703 3.142 0.229 - 1TET N1 22 3.703 3.212 0.105 - 1TET C20 23 3.575 3.176 0.309 - 1TET C21 24 4.114 2.766 0.107 - 1TET C22 25 4.015 2.668 0.098 - 1TET H1 26 3.872 2.704 0.408 - 1TET H2 27 4.034 2.885 0.424 - 1TET H3 28 4.280 3.285 0.323 - 1TET H4 29 4.704 3.126 0.302 - 1TET H5 30 4.724 3.301 0.258 - 1TET H6 31 4.686 3.191 0.136 - 1TET H7 32 4.555 2.996 0.153 - 1TET H8 33 4.380 2.830 0.157 - 1TET H9 34 4.150 3.235 0.512 - 1TET H10 35 3.945 3.348 0.573 - 1TET H11 36 3.731 3.303 0.451 - 1TET H12 37 3.957 3.048 0.181 - 1TET H13 38 3.704 3.034 0.221 - 1TET H14 39 3.731 3.309 0.104 - 1TET H15 40 3.577 3.126 0.407 - 1TET H16 41 3.489 3.142 0.249 - 1TET H17 42 3.567 3.284 0.318 - 1TET H18 43 4.170 2.791 0.017 - 1TET H19 44 3.998 2.619 0.003 - 2TET C23 45 3.629 3.167 -0.010 - 2TET O3 46 3.573 3.057 0.001 - 2TET C24 47 3.621 3.245 -0.133 - 2TET C25 48 3.717 3.331 -0.169 - 2TET C26 49 3.702 3.416 -0.280 - 2TET C27 50 3.585 3.413 -0.364 - 2TET C28 51 3.572 3.505 -0.478 - 2TET C29 52 3.680 3.534 -0.570 - 2TET C30 53 3.647 3.614 -0.687 - 2TET C31 54 3.523 3.673 -0.703 - 2TET O4 55 3.509 3.749 -0.815 - 2TET C32 56 3.390 3.829 -0.828 - 2TET C33 57 3.423 3.651 -0.608 - 2TET C34 58 3.448 3.563 -0.495 - 2TET C35 59 3.812 3.458 -0.574 - 2TET C36 60 3.831 3.318 -0.565 - 2TET C37 61 3.958 3.261 -0.582 - 2TET C38 62 4.069 3.342 -0.605 - 2TET C39 63 4.051 3.481 -0.629 - 2TET C40 64 3.926 3.539 -0.611 - 2TET C41 65 4.173 3.568 -0.659 - 2TET N2 66 4.195 3.650 -0.540 - 2TET C42 67 4.163 3.652 -0.787 - 2TET C43 68 3.487 3.319 -0.325 - 2TET C44 69 3.505 3.232 -0.211 - 2TET H20 70 3.808 3.336 -0.111 - 2TET H21 71 3.780 3.490 -0.300 - 2TET H22 72 3.729 3.639 -0.753 - 2TET H23 73 3.398 3.888 -0.920 - 2TET H24 74 3.376 3.898 -0.745 - 2TET H25 75 3.303 3.764 -0.844 - 2TET H26 76 3.321 3.690 -0.616 - 2TET H27 77 3.367 3.552 -0.423 - 2TET H28 78 3.745 3.256 -0.543 - 2TET H29 79 3.984 3.156 -0.575 - 2TET H30 80 4.166 3.294 -0.612 - 2TET H31 81 3.921 3.647 -0.615 - 2TET H32 82 4.260 3.502 -0.663 - 2TET H33 83 4.114 3.686 -0.491 - 2TET H34 84 4.165 3.582 -0.870 - 2TET H35 85 4.249 3.719 -0.793 - 2TET H36 86 4.069 3.709 -0.790 - 2TET H37 87 3.401 3.309 -0.389 - 2TET H38 88 3.428 3.163 -0.180 - 3TET C45 89 4.316 3.665 -0.474 - 3TET O5 90 4.415 3.633 -0.532 - 3TET C46 91 4.332 3.750 -0.359 - 3TET C47 92 4.232 3.755 -0.263 - 3TET C48 93 4.248 3.808 -0.142 - 3TET C49 94 4.368 3.869 -0.105 - 3TET C50 95 4.385 3.940 0.017 - 3TET C51 96 4.356 3.881 0.139 - 3TET C52 97 4.360 3.953 0.260 - 3TET C53 98 4.408 4.084 0.263 - 3TET O6 99 4.419 4.146 0.383 - 3TET C54 100 4.397 4.286 0.391 - 3TET C55 101 4.441 4.144 0.143 - 3TET C56 102 4.433 4.073 0.023 - 3TET C57 103 4.304 3.750 0.153 - 3TET C58 104 4.385 3.641 0.117 - 3TET C59 105 4.334 3.515 0.132 - 3TET C60 106 4.204 3.490 0.186 - 3TET C61 107 4.122 3.600 0.225 - 3TET C62 108 4.178 3.730 0.211 - 3TET C63 109 3.985 3.579 0.295 - 3TET N3 110 3.890 3.655 0.223 - 3TET C64 111 3.986 3.631 0.439 - 3TET C65 112 4.470 3.873 -0.203 - 3TET C66 113 4.451 3.812 -0.323 - 3TET H39 114 4.138 3.706 -0.281 - 3TET H40 115 4.163 3.807 -0.074 - 3TET H41 116 4.334 3.901 0.352 - 3TET H42 117 4.473 4.349 0.345 - 3TET H43 118 4.399 4.329 0.492 - 3TET H44 119 4.306 4.312 0.337 - 3TET H45 120 4.477 4.246 0.131 - 3TET H46 121 4.465 4.124 -0.067 - 3TET H47 122 4.482 3.654 0.070 - 3TET H48 123 4.399 3.434 0.098 - 3TET H49 124 4.160 3.391 0.189 - 3TET H50 125 4.116 3.810 0.250 - 3TET H51 126 3.956 3.473 0.290 - 3TET H52 127 3.860 3.742 0.266 - 3TET H53 128 3.892 3.607 0.490 - 3TET H54 129 4.018 3.736 0.440 - 3TET H55 130 4.058 3.569 0.494 - 3TET H56 131 4.562 3.925 -0.184 - 3TET H57 132 4.538 3.802 -0.390 - 4TET C67 133 3.803 3.610 0.124 - 4TET O7 134 3.798 3.488 0.102 - 4TET C68 135 3.735 3.700 0.041 - 4TET C69 136 3.613 3.665 -0.027 - 4TET C70 137 3.550 3.749 -0.109 - 4TET C71 138 3.602 3.875 -0.136 - 4TET C72 139 3.538 3.968 -0.229 - 4TET C73 140 3.499 4.103 -0.202 - 4TET C74 141 3.438 4.180 -0.302 - 4TET C75 142 3.422 4.136 -0.429 - 4TET O8 143 3.374 4.223 -0.519 - 4TET C76 144 3.254 4.181 -0.578 - 4TET C77 145 3.464 4.003 -0.460 - 4TET C78 146 3.516 3.921 -0.357 - 4TET C79 147 3.525 4.178 -0.071 - 4TET C80 148 3.587 4.304 -0.087 - 4TET C81 149 3.607 4.378 0.033 - 4TET C82 150 3.584 4.327 0.155 - 4TET C83 151 3.535 4.200 0.168 - 4TET C84 152 3.504 4.115 0.055 - 4TET C85 153 3.509 4.144 0.304 - 4TET N4 154 3.586 4.026 0.336 - 4TET C86 155 3.359 4.130 0.320 - 4TET C87 156 3.714 3.919 -0.061 - 4TET C88 157 3.784 3.831 0.017 - 4TET H58 158 3.578 3.562 -0.020 - 4TET H59 159 3.462 3.715 -0.163 - 4TET H60 160 3.389 4.274 -0.281 - 4TET H61 161 3.260 4.090 -0.638 - 4TET H62 162 3.224 4.256 -0.650 - 4TET H63 163 3.172 4.169 -0.507 - 4TET H64 164 3.449 3.958 -0.558 - 4TET H65 165 3.559 3.824 -0.383 - 4TET H66 166 3.610 4.345 -0.185 - 4TET H67 167 3.646 4.479 0.023 - 4TET H68 168 3.605 4.399 0.234 - 4TET H69 169 3.473 4.012 0.067 - 4TET H70 170 3.536 4.221 0.376 - 4TET H71 171 3.547 3.936 0.309 - 4TET H72 172 3.320 4.231 0.305 - 4TET H73 173 3.333 4.094 0.420 - 4TET H74 174 3.319 4.051 0.254 - 4TET H75 175 3.755 4.016 -0.081 - 4TET H76 176 3.882 3.861 0.054 - 5CAP C89 177 3.667 2.407 0.077 - 5CAP O9 178 3.788 2.484 0.090 - 5CAP H77 179 3.667 2.353 -0.017 - 5CAP H78 180 3.581 2.475 0.068 - 5CAP H79 181 3.656 2.340 0.163 - 6CAP C90 182 4.017 4.090 0.429 - 6CAP C91 183 3.919 4.176 0.346 - 6CAP C92 184 3.941 4.157 0.198 - 6CAP C93 185 3.937 4.326 0.382 - 6CAP O10 186 3.781 4.155 0.378 - 6CAP C94 187 3.722 4.035 0.342 - 6CAP O11 188 3.777 3.923 0.335 - 6CAP H80 189 4.116 4.131 0.411 - 6CAP H81 190 4.019 3.985 0.399 - 6CAP H82 191 3.988 4.094 0.534 - 6CAP H83 192 3.954 4.054 0.165 - 6CAP H84 193 4.030 4.205 0.154 - 6CAP H85 194 3.858 4.199 0.142 - 6CAP H86 195 3.872 4.393 0.324 - 6CAP H87 196 3.906 4.343 0.486 - 6CAP H88 197 4.037 4.364 0.362 - 4.35045 4.35045 4.35045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 164000.0 - 197 - 1TET C1 1 4.535 2.960 0.534 - 1TET O1 2 4.649 2.911 0.541 - 1TET C2 3 4.437 2.903 0.438 - 1TET C3 4 4.472 2.810 0.337 - 1TET C4 5 4.373 2.747 0.256 - 1TET C5 6 4.238 2.785 0.270 - 1TET C6 7 4.138 2.718 0.182 - 1TET C7 8 4.036 2.783 0.115 - 1TET C8 9 3.968 2.714 0.016 - 1TET C9 10 3.996 2.575 -0.007 - 1TET O2 11 3.946 2.503 -0.109 - 1TET C10 12 3.914 2.576 -0.230 - 1TET C11 13 4.084 2.510 0.080 - 1TET C12 14 4.155 2.580 0.175 - 1TET C13 15 4.010 2.924 0.132 - 1TET C14 16 4.109 3.022 0.119 - 1TET C15 17 4.080 3.155 0.130 - 1TET C16 18 3.950 3.193 0.160 - 1TET C17 19 3.846 3.103 0.167 - 1TET C18 20 3.879 2.967 0.148 - 1TET C19 21 3.704 3.154 0.195 - 1TET N1 22 3.667 3.239 0.087 - 1TET C20 23 3.689 3.236 0.321 - 1TET C21 24 4.200 2.864 0.377 - 1TET C22 25 4.296 2.933 0.455 - 1TET H1 26 4.577 2.787 0.322 - 1TET H2 27 4.398 2.681 0.174 - 1TET H3 28 3.905 2.780 -0.045 - 1TET H4 29 3.819 2.627 -0.211 - 1TET H5 30 3.901 2.504 -0.312 - 1TET H6 31 3.997 2.640 -0.258 - 1TET H7 32 4.094 2.406 0.054 - 1TET H8 33 4.235 2.524 0.222 - 1TET H9 34 4.212 2.993 0.098 - 1TET H10 35 4.157 3.232 0.134 - 1TET H11 36 3.927 3.297 0.178 - 1TET H12 37 3.798 2.895 0.143 - 1TET H13 38 3.634 3.069 0.199 - 1TET H14 39 3.710 3.331 0.087 - 1TET H15 40 3.694 3.178 0.414 - 1TET H16 41 3.587 3.277 0.313 - 1TET H17 42 3.760 3.319 0.328 - 1TET H18 43 4.094 2.880 0.393 - 1TET H19 44 4.253 2.998 0.531 - 2TET C23 45 3.601 3.204 -0.029 - 2TET O3 46 3.543 3.093 -0.031 - 2TET C24 47 3.609 3.281 -0.153 - 2TET C25 48 3.512 3.271 -0.255 - 2TET C26 49 3.536 3.338 -0.373 - 2TET C27 50 3.649 3.423 -0.393 - 2TET C28 51 3.666 3.507 -0.512 - 2TET C29 52 3.787 3.533 -0.587 - 2TET C30 53 3.787 3.627 -0.695 - 2TET C31 54 3.667 3.683 -0.746 - 2TET O4 55 3.671 3.768 -0.851 - 2TET C32 56 3.561 3.778 -0.932 - 2TET C33 57 3.549 3.637 -0.681 - 2TET C34 58 3.550 3.558 -0.564 - 2TET C35 59 3.909 3.462 -0.569 - 2TET C36 60 3.914 3.323 -0.577 - 2TET C37 61 4.035 3.254 -0.569 - 2TET C38 62 4.152 3.327 -0.563 - 2TET C39 63 4.151 3.465 -0.553 - 2TET C40 64 4.033 3.532 -0.557 - 2TET C41 65 4.284 3.533 -0.548 - 2TET N2 66 4.273 3.608 -0.425 - 2TET C42 67 4.309 3.629 -0.668 - 2TET C43 68 3.746 3.432 -0.293 - 2TET C44 69 3.725 3.361 -0.173 - 2TET H20 70 3.421 3.212 -0.239 - 2TET H21 71 3.447 3.324 -0.434 - 2TET H22 72 3.880 3.658 -0.741 - 2TET H23 73 3.527 3.675 -0.950 - 2TET H24 74 3.583 3.828 -1.026 - 2TET H25 75 3.477 3.832 -0.885 - 2TET H26 76 3.452 3.666 -0.719 - 2TET H27 77 3.456 3.541 -0.514 - 2TET H28 78 3.819 3.273 -0.586 - 2TET H29 79 4.036 3.146 -0.570 - 2TET H30 80 4.241 3.264 -0.569 - 2TET H31 81 4.025 3.640 -0.561 - 2TET H32 82 4.370 3.464 -0.543 - 2TET H33 83 4.181 3.634 -0.389 - 2TET H34 84 4.392 3.699 -0.662 - 2TET H35 85 4.217 3.687 -0.682 - 2TET H36 86 4.322 3.564 -0.754 - 2TET H37 87 3.837 3.491 -0.307 - 2TET H38 88 3.798 3.366 -0.091 - 3TET C45 89 4.383 3.652 -0.361 - 3TET O5 90 4.494 3.616 -0.399 - 3TET C46 91 4.371 3.766 -0.263 - 3TET C47 92 4.479 3.834 -0.208 - 3TET C48 93 4.459 3.921 -0.105 - 3TET C49 94 4.333 3.926 -0.041 - 3TET C50 95 4.309 4.011 0.075 - 3TET C51 96 4.264 3.951 0.200 - 3TET C52 97 4.263 4.033 0.319 - 3TET C53 98 4.276 4.166 0.315 - 3TET O6 99 4.274 4.242 0.433 - 3TET C54 100 4.243 4.381 0.421 - 3TET C55 101 4.325 4.220 0.190 - 3TET C56 102 4.340 4.145 0.071 - 3TET C57 103 4.219 3.812 0.223 - 3TET C58 104 4.294 3.700 0.179 - 3TET C59 105 4.249 3.568 0.205 - 3TET C60 106 4.121 3.548 0.252 - 3TET C61 107 4.041 3.657 0.290 - 3TET C62 108 4.088 3.787 0.275 - 3TET C63 109 3.893 3.645 0.330 - 3TET N3 110 3.814 3.715 0.233 - 3TET C64 111 3.856 3.680 0.476 - 3TET C65 112 4.226 3.866 -0.096 - 3TET C66 113 4.242 3.787 -0.203 - 3TET H39 114 4.579 3.823 -0.249 - 3TET H40 115 4.544 3.982 -0.075 - 3TET H41 116 4.233 3.982 0.409 - 3TET H42 117 4.228 4.424 0.521 - 3TET H43 118 4.161 4.391 0.349 - 3TET H44 119 4.327 4.439 0.379 - 3TET H45 120 4.365 4.321 0.188 - 3TET H46 121 4.378 4.194 -0.019 - 3TET H47 122 4.390 3.715 0.131 - 3TET H48 123 4.320 3.490 0.179 - 3TET H49 124 4.088 3.445 0.239 - 3TET H50 125 4.031 3.878 0.293 - 3TET H51 126 3.865 3.540 0.314 - 3TET H52 127 3.787 3.813 0.249 - 3TET H53 128 3.903 3.775 0.504 - 3TET H54 129 3.889 3.598 0.541 - 3TET H55 130 3.748 3.683 0.487 - 3TET H56 131 4.133 3.895 -0.049 - 3TET H57 132 4.159 3.740 -0.253 - 4TET C67 133 3.762 3.658 0.121 - 4TET O7 134 3.773 3.537 0.105 - 4TET C68 135 3.696 3.747 0.018 - 4TET C69 136 3.601 3.693 -0.070 - 4TET C70 137 3.547 3.761 -0.181 - 4TET C71 138 3.587 3.897 -0.199 - 4TET C72 139 3.536 3.972 -0.317 - 4TET C73 140 3.477 4.105 -0.310 - 4TET C74 141 3.421 4.164 -0.424 - 4TET C75 142 3.427 4.103 -0.548 - 4TET O8 143 3.374 4.159 -0.661 - 4TET C76 144 3.377 4.305 -0.660 - 4TET C77 145 3.489 3.977 -0.556 - 4TET C78 146 3.542 3.908 -0.445 - 4TET C79 147 3.457 4.187 -0.185 - 4TET C80 148 3.479 4.328 -0.188 - 4TET C81 149 3.481 4.398 -0.061 - 4TET C82 150 3.456 4.325 0.061 - 4TET C83 151 3.431 4.190 0.058 - 4TET C84 152 3.427 4.123 -0.064 - 4TET C85 153 3.406 4.120 0.193 - 4TET N4 154 3.525 4.035 0.207 - 4TET C86 155 3.277 4.041 0.190 - 4TET C87 156 3.676 3.950 -0.112 - 4TET C88 157 3.739 3.878 -0.008 - 4TET H58 158 3.577 3.588 -0.057 - 4TET H59 159 3.474 3.716 -0.246 - 4TET H60 160 3.382 4.265 -0.410 - 4TET H61 161 3.376 4.343 -0.762 - 4TET H62 162 3.479 4.324 -0.624 - 4TET H63 163 3.301 4.357 -0.600 - 4TET H64 164 3.491 3.924 -0.651 - 4TET H65 165 3.591 3.814 -0.466 - 4TET H66 166 3.507 4.385 -0.275 - 4TET H67 167 3.508 4.503 -0.050 - 4TET H68 168 3.477 4.372 0.156 - 4TET H69 169 3.407 4.016 -0.065 - 4TET H70 170 3.399 4.191 0.276 - 4TET H71 171 3.546 3.975 0.127 - 4TET H72 172 3.262 4.003 0.292 - 4TET H73 173 3.283 3.950 0.130 - 4TET H74 174 3.194 4.107 0.159 - 4TET H75 175 3.707 4.054 -0.120 - 4TET H76 176 3.817 3.931 0.046 - 5CAP C89 177 4.593 3.146 0.681 - 5CAP O9 178 4.493 3.077 0.605 - 5CAP H77 179 4.552 3.232 0.734 - 5CAP H78 180 4.668 3.176 0.607 - 5CAP H79 181 4.644 3.082 0.755 - 6CAP C90 182 3.652 4.287 0.565 - 6CAP C91 183 3.705 4.170 0.494 - 6CAP C92 184 3.679 4.046 0.572 - 6CAP C93 185 3.855 4.196 0.482 - 6CAP O10 186 3.636 4.168 0.368 - 6CAP C94 187 3.638 4.062 0.284 - 6CAP O11 188 3.732 3.976 0.274 - 6CAP H80 189 3.688 4.289 0.668 - 6CAP H81 190 3.543 4.281 0.557 - 6CAP H82 191 3.683 4.378 0.512 - 6CAP H83 192 3.709 4.065 0.675 - 6CAP H84 193 3.735 3.959 0.535 - 6CAP H85 194 3.571 4.024 0.567 - 6CAP H86 195 3.883 4.289 0.433 - 6CAP H87 196 3.901 4.201 0.582 - 6CAP H88 197 3.900 4.110 0.429 - 4.35855 4.35855 4.35855 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 172000.0 - 197 - 1TET C1 1 4.076 2.899 0.801 - 1TET O1 2 4.095 2.810 0.885 - 1TET C2 3 4.077 2.854 0.664 - 1TET C3 4 4.158 2.749 0.624 - 1TET C4 5 4.171 2.698 0.496 - 1TET C5 6 4.099 2.761 0.392 - 1TET C6 7 4.114 2.718 0.249 - 1TET C7 8 4.095 2.798 0.134 - 1TET C8 9 4.112 2.743 0.010 - 1TET C9 10 4.156 2.610 -0.011 - 1TET O2 11 4.177 2.574 -0.142 - 1TET C10 12 4.249 2.452 -0.174 - 1TET C11 13 4.165 2.529 0.105 - 1TET C12 14 4.155 2.582 0.231 - 1TET C13 15 4.065 2.945 0.128 - 1TET C14 16 4.167 3.033 0.149 - 1TET C15 17 4.139 3.173 0.167 - 1TET C16 18 4.008 3.218 0.155 - 1TET C17 19 3.908 3.128 0.122 - 1TET C18 20 3.938 2.998 0.117 - 1TET C19 21 3.767 3.171 0.094 - 1TET N1 22 3.756 3.246 -0.025 - 1TET C20 23 3.720 3.244 0.217 - 1TET C21 24 4.012 2.867 0.430 - 1TET C22 25 3.995 2.904 0.563 - 1TET H1 26 4.221 2.704 0.702 - 1TET H2 27 4.237 2.614 0.472 - 1TET H3 28 4.099 2.805 -0.078 - 1TET H4 29 4.222 2.368 -0.108 - 1TET H5 30 4.355 2.471 -0.152 - 1TET H6 31 4.234 2.429 -0.280 - 1TET H7 32 4.187 2.424 0.085 - 1TET H8 33 4.161 2.514 0.315 - 1TET H9 34 4.267 2.994 0.166 - 1TET H10 35 4.218 3.242 0.194 - 1TET H11 36 3.988 3.324 0.170 - 1TET H12 37 3.858 2.929 0.088 - 1TET H13 38 3.699 3.086 0.084 - 1TET H14 39 3.805 3.336 -0.029 - 1TET H15 40 3.614 3.269 0.224 - 1TET H16 41 3.774 3.338 0.223 - 1TET H17 42 3.741 3.182 0.304 - 1TET H18 43 3.956 2.922 0.356 - 1TET H19 44 3.928 2.985 0.588 - 2TET C23 45 3.704 3.200 -0.144 - 2TET O3 46 3.634 3.103 -0.150 - 2TET C24 47 3.706 3.286 -0.256 - 2TET C25 48 3.814 3.378 -0.273 - 2TET C26 49 3.812 3.464 -0.386 - 2TET C27 50 3.706 3.463 -0.478 - 2TET C28 51 3.704 3.559 -0.596 - 2TET C29 52 3.806 3.580 -0.689 - 2TET C30 53 3.787 3.675 -0.791 - 2TET C31 54 3.669 3.752 -0.797 - 2TET O4 55 3.652 3.855 -0.890 - 2TET C32 56 3.763 3.887 -0.973 - 2TET C33 57 3.565 3.739 -0.703 - 2TET C34 58 3.594 3.639 -0.607 - 2TET C35 59 3.931 3.502 -0.697 - 2TET C36 60 3.921 3.364 -0.707 - 2TET C37 61 4.034 3.291 -0.704 - 2TET C38 62 4.163 3.347 -0.698 - 2TET C39 63 4.182 3.487 -0.687 - 2TET C40 64 4.058 3.559 -0.687 - 2TET C41 65 4.318 3.545 -0.671 - 2TET N2 66 4.312 3.632 -0.553 - 2TET C42 67 4.357 3.611 -0.795 - 2TET C43 68 3.605 3.373 -0.454 - 2TET C44 69 3.601 3.291 -0.349 - 2TET H20 70 3.899 3.381 -0.206 - 2TET H21 71 3.898 3.531 -0.383 - 2TET H22 72 3.865 3.692 -0.865 - 2TET H23 73 3.848 3.921 -0.913 - 2TET H24 74 3.741 3.967 -1.044 - 2TET H25 75 3.805 3.809 -1.037 - 2TET H26 76 3.469 3.789 -0.702 - 2TET H27 77 3.512 3.617 -0.538 - 2TET H28 78 3.827 3.309 -0.701 - 2TET H29 79 4.014 3.184 -0.705 - 2TET H30 80 4.249 3.280 -0.698 - 2TET H31 81 4.074 3.666 -0.687 - 2TET H32 82 4.386 3.462 -0.646 - 2TET H33 83 4.218 3.665 -0.528 - 2TET H34 84 4.364 3.540 -0.878 - 2TET H35 85 4.459 3.652 -0.791 - 2TET H36 86 4.292 3.696 -0.822 - 2TET H37 87 3.523 3.368 -0.527 - 2TET H38 88 3.512 3.231 -0.332 - 3TET C45 89 4.421 3.672 -0.480 - 3TET O5 90 4.533 3.634 -0.504 - 3TET C46 91 4.399 3.762 -0.374 - 3TET C47 92 4.278 3.763 -0.305 - 3TET C48 93 4.257 3.857 -0.203 - 3TET C49 94 4.354 3.958 -0.168 - 3TET C50 95 4.326 4.056 -0.064 - 3TET C51 96 4.286 4.024 0.068 - 3TET C52 97 4.260 4.125 0.162 - 3TET C53 98 4.282 4.259 0.130 - 3TET O6 99 4.258 4.362 0.219 - 3TET C54 100 4.275 4.349 0.359 - 3TET C55 101 4.335 4.290 0.003 - 3TET C56 102 4.358 4.191 -0.088 - 3TET C57 103 4.267 3.888 0.113 - 3TET C58 104 4.378 3.803 0.120 - 3TET C59 105 4.372 3.678 0.185 - 3TET C60 106 4.249 3.629 0.224 - 3TET C61 107 4.131 3.712 0.217 - 3TET C62 108 4.145 3.843 0.166 - 3TET C63 109 3.993 3.649 0.253 - 3TET N3 110 3.884 3.717 0.173 - 3TET C64 111 3.957 3.652 0.399 - 3TET C65 112 4.474 3.956 -0.248 - 3TET C66 113 4.495 3.858 -0.338 - 3TET H39 114 4.192 3.699 -0.316 - 3TET H40 115 4.160 3.850 -0.156 - 3TET H41 116 4.214 4.103 0.258 - 3TET H42 117 4.188 4.292 0.391 - 3TET H43 118 4.278 4.447 0.406 - 3TET H44 119 4.370 4.301 0.385 - 3TET H45 120 4.344 4.394 -0.029 - 3TET H46 121 4.384 4.225 -0.188 - 3TET H47 122 4.477 3.834 0.085 - 3TET H48 123 4.464 3.620 0.184 - 3TET H49 124 4.248 3.527 0.263 - 3TET H50 125 4.054 3.900 0.158 - 3TET H51 126 3.993 3.542 0.228 - 3TET H52 127 3.854 3.809 0.206 - 3TET H53 128 3.880 3.583 0.434 - 3TET H54 129 3.926 3.752 0.434 - 3TET H55 130 4.050 3.635 0.455 - 3TET H56 131 4.549 4.029 -0.220 - 3TET H57 132 4.591 3.851 -0.389 - 4TET C67 133 3.825 3.670 0.054 - 4TET O7 134 3.839 3.549 0.026 - 4TET C68 135 3.730 3.755 -0.026 - 4TET C69 136 3.636 3.696 -0.113 - 4TET C70 137 3.537 3.773 -0.175 - 4TET C71 138 3.533 3.908 -0.162 - 4TET C72 139 3.425 3.991 -0.230 - 4TET C73 140 3.355 4.101 -0.179 - 4TET C74 141 3.266 4.168 -0.265 - 4TET C75 142 3.250 4.131 -0.400 - 4TET O8 143 3.167 4.196 -0.490 - 4TET C76 144 3.072 4.280 -0.434 - 4TET C77 145 3.326 4.022 -0.451 - 4TET C78 146 3.406 3.952 -0.363 - 4TET C79 147 3.369 4.145 -0.041 - 4TET C80 148 3.399 4.278 -0.022 - 4TET C81 149 3.435 4.324 0.105 - 4TET C82 150 3.442 4.238 0.212 - 4TET C83 151 3.410 4.096 0.200 - 4TET C84 152 3.365 4.058 0.069 - 4TET C85 153 3.429 3.999 0.310 - 4TET N4 154 3.564 3.938 0.293 - 4TET C86 155 3.330 3.880 0.316 - 4TET C87 156 3.635 3.968 -0.077 - 4TET C88 157 3.726 3.894 -0.010 - 4TET H58 158 3.633 3.588 -0.126 - 4TET H59 159 3.459 3.718 -0.227 - 4TET H60 160 3.199 4.246 -0.229 - 4TET H61 161 3.023 4.237 -0.346 - 4TET H62 162 2.995 4.301 -0.508 - 4TET H63 163 3.117 4.371 -0.395 - 4TET H64 164 3.311 3.994 -0.555 - 4TET H65 165 3.459 3.868 -0.409 - 4TET H66 166 3.395 4.348 -0.105 - 4TET H67 167 3.462 4.428 0.116 - 4TET H68 168 3.462 4.276 0.311 - 4TET H69 169 3.343 3.954 0.050 - 4TET H70 170 3.422 4.046 0.408 - 4TET H71 171 3.593 3.908 0.200 - 4TET H72 172 3.228 3.918 0.330 - 4TET H73 173 3.358 3.816 0.400 - 4TET H74 174 3.328 3.816 0.227 - 4TET H75 175 3.635 4.075 -0.060 - 4TET H76 176 3.787 3.943 0.065 - 5CAP C89 177 4.042 3.066 0.966 - 5CAP O9 178 4.046 3.032 0.827 - 5CAP H77 179 4.005 3.168 0.979 - 5CAP H78 180 4.147 3.076 0.996 - 5CAP H79 181 3.989 2.994 1.029 - 6CAP C90 182 3.851 4.023 0.616 - 6CAP C91 183 3.764 4.124 0.544 - 6CAP C92 184 3.849 4.206 0.457 - 6CAP C93 185 3.712 4.217 0.645 - 6CAP O10 186 3.649 4.061 0.475 - 6CAP C94 187 3.674 3.985 0.363 - 6CAP O11 188 3.781 3.954 0.317 - 6CAP H80 189 3.940 4.066 0.663 - 6CAP H81 190 3.889 3.942 0.554 - 6CAP H82 191 3.795 3.970 0.694 - 6CAP H83 192 3.927 4.153 0.401 - 6CAP H84 193 3.898 4.292 0.504 - 6CAP H85 194 3.791 4.250 0.374 - 6CAP H86 195 3.652 4.298 0.605 - 6CAP H87 196 3.655 4.160 0.719 - 6CAP H88 197 3.794 4.268 0.695 - 4.35265 4.35265 4.35265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 190000.0 - 197 - 1TET C1 1 4.065 2.992 0.795 - 1TET O1 2 4.134 2.914 0.862 - 1TET C2 3 4.113 3.022 0.656 - 1TET C3 4 4.225 2.957 0.600 - 1TET C4 5 4.262 2.976 0.463 - 1TET C5 6 4.180 3.049 0.381 - 1TET C6 7 4.212 3.073 0.238 - 1TET C7 8 4.111 3.070 0.142 - 1TET C8 9 4.143 3.086 0.006 - 1TET C9 10 4.269 3.132 -0.030 - 1TET O2 11 4.278 3.150 -0.169 - 1TET C10 12 4.403 3.201 -0.225 - 1TET C11 13 4.371 3.148 0.063 - 1TET C12 14 4.342 3.108 0.198 - 1TET C13 15 3.973 3.018 0.166 - 1TET C14 16 3.954 2.897 0.229 - 1TET C15 17 3.822 2.843 0.260 - 1TET C16 18 3.714 2.922 0.228 - 1TET C17 19 3.728 3.042 0.162 - 1TET C18 20 3.858 3.086 0.129 - 1TET C19 21 3.607 3.125 0.119 - 1TET N1 22 3.612 3.188 -0.013 - 1TET C20 23 3.604 3.243 0.222 - 1TET C21 24 4.074 3.117 0.442 - 1TET C22 25 4.037 3.104 0.575 - 1TET H1 26 4.284 2.885 0.654 - 1TET H2 27 4.349 2.930 0.420 - 1TET H3 28 4.073 3.059 -0.073 - 1TET H4 29 4.391 3.201 -0.334 - 1TET H5 30 4.488 3.139 -0.193 - 1TET H6 31 4.421 3.297 -0.175 - 1TET H7 32 4.471 3.181 0.036 - 1TET H8 33 4.424 3.108 0.269 - 1TET H9 34 4.048 2.844 0.245 - 1TET H10 35 3.813 2.747 0.310 - 1TET H11 36 3.614 2.886 0.251 - 1TET H12 37 3.864 3.180 0.077 - 1TET H13 38 3.516 3.068 0.132 - 1TET H14 39 3.668 3.272 -0.023 - 1TET H15 40 3.581 3.207 0.323 - 1TET H16 41 3.534 3.322 0.191 - 1TET H17 42 3.705 3.283 0.217 - 1TET H18 43 4.015 3.183 0.379 - 1TET H19 44 3.954 3.164 0.612 - 2TET C23 45 3.583 3.117 -0.130 - 2TET O3 46 3.534 3.006 -0.118 - 2TET C24 47 3.598 3.182 -0.264 - 2TET C25 48 3.644 3.319 -0.281 - 2TET C26 49 3.657 3.371 -0.403 - 2TET C27 50 3.625 3.292 -0.519 - 2TET C28 51 3.617 3.355 -0.652 - 2TET C29 52 3.720 3.426 -0.718 - 2TET C30 53 3.689 3.481 -0.840 - 2TET C31 54 3.568 3.462 -0.912 - 2TET O4 55 3.551 3.531 -1.031 - 2TET C32 56 3.460 3.470 -1.129 - 2TET C33 57 3.465 3.396 -0.853 - 2TET C34 58 3.490 3.341 -0.722 - 2TET C35 59 3.853 3.449 -0.666 - 2TET C36 60 3.927 3.357 -0.589 - 2TET C37 61 4.059 3.377 -0.555 - 2TET C38 62 4.122 3.496 -0.593 - 2TET C39 63 4.048 3.597 -0.645 - 2TET C40 64 3.915 3.573 -0.676 - 2TET C41 65 4.118 3.736 -0.657 - 2TET N2 66 4.134 3.780 -0.518 - 2TET C42 67 4.044 3.848 -0.735 - 2TET C43 68 3.586 3.156 -0.506 - 2TET C44 69 3.569 3.101 -0.376 - 2TET H20 70 3.660 3.371 -0.187 - 2TET H21 71 3.684 3.476 -0.410 - 2TET H22 72 3.766 3.539 -0.890 - 2TET H23 73 3.357 3.497 -1.103 - 2TET H24 74 3.474 3.362 -1.124 - 2TET H25 75 3.482 3.516 -1.227 - 2TET H26 76 3.372 3.386 -0.908 - 2TET H27 77 3.407 3.295 -0.670 - 2TET H28 78 3.882 3.261 -0.571 - 2TET H29 79 4.121 3.300 -0.510 - 2TET H30 80 4.229 3.498 -0.574 - 2TET H31 81 3.868 3.660 -0.722 - 2TET H32 82 4.217 3.718 -0.699 - 2TET H33 83 4.058 3.753 -0.457 - 2TET H34 84 4.103 3.941 -0.747 - 2TET H35 85 3.952 3.884 -0.687 - 2TET H36 86 4.019 3.804 -0.832 - 2TET H37 87 3.575 3.097 -0.596 - 2TET H38 88 3.540 2.998 -0.363 - 3TET C45 89 4.258 3.815 -0.459 - 3TET O5 90 4.355 3.831 -0.531 - 3TET C46 91 4.270 3.845 -0.316 - 3TET C47 92 4.156 3.845 -0.229 - 3TET C48 93 4.178 3.858 -0.097 - 3TET C49 94 4.303 3.898 -0.041 - 3TET C50 95 4.325 3.927 0.111 - 3TET C51 96 4.278 3.845 0.212 - 3TET C52 97 4.300 3.889 0.344 - 3TET C53 98 4.365 4.009 0.371 - 3TET O6 99 4.378 4.037 0.507 - 3TET C54 100 4.474 4.136 0.544 - 3TET C55 101 4.404 4.093 0.268 - 3TET C56 102 4.384 4.051 0.140 - 3TET C57 103 4.242 3.708 0.186 - 3TET C58 104 4.312 3.617 0.103 - 3TET C59 105 4.270 3.488 0.082 - 3TET C60 106 4.152 3.445 0.132 - 3TET C61 107 4.074 3.527 0.216 - 3TET C62 108 4.123 3.655 0.248 - 3TET C63 109 3.933 3.491 0.255 - 3TET N3 110 3.859 3.594 0.179 - 3TET C64 111 3.899 3.492 0.400 - 3TET C65 112 4.406 3.903 -0.129 - 3TET C66 113 4.391 3.881 -0.265 - 3TET H39 114 4.054 3.831 -0.265 - 3TET H40 115 4.090 3.860 -0.033 - 3TET H41 116 4.285 3.820 0.426 - 3TET H42 117 4.567 4.130 0.489 - 3TET H43 118 4.490 4.128 0.652 - 3TET H44 119 4.437 4.236 0.520 - 3TET H45 120 4.448 4.189 0.297 - 3TET H46 121 4.421 4.114 0.060 - 3TET H47 122 4.409 3.653 0.070 - 3TET H48 123 4.312 3.414 0.016 - 3TET H49 124 4.121 3.344 0.107 - 3TET H50 125 4.068 3.730 0.304 - 3TET H51 126 3.910 3.390 0.216 - 3TET H52 127 3.856 3.685 0.225 - 3TET H53 128 3.888 3.595 0.436 - 3TET H54 129 3.981 3.449 0.458 - 3TET H55 130 3.802 3.444 0.420 - 3TET H56 131 4.504 3.926 -0.089 - 3TET H57 132 4.482 3.891 -0.323 - 4TET C67 133 3.781 3.568 0.072 - 4TET O7 134 3.787 3.457 0.021 - 4TET C68 135 3.719 3.676 -0.014 - 4TET C69 136 3.785 3.800 -0.024 - 4TET C70 137 3.742 3.910 -0.096 - 4TET C71 138 3.624 3.893 -0.168 - 4TET C72 139 3.578 4.004 -0.251 - 4TET C73 140 3.565 4.143 -0.209 - 4TET C74 141 3.522 4.237 -0.303 - 4TET C75 142 3.498 4.212 -0.440 - 4TET O8 143 3.457 4.300 -0.537 - 4TET C76 144 3.459 4.442 -0.498 - 4TET C77 145 3.516 4.073 -0.474 - 4TET C78 146 3.554 3.976 -0.385 - 4TET C79 147 3.589 4.183 -0.068 - 4TET C80 148 3.654 4.308 -0.037 - 4TET C81 149 3.669 4.343 0.094 - 4TET C82 150 3.619 4.261 0.196 - 4TET C83 151 3.551 4.147 0.171 - 4TET C84 152 3.535 4.104 0.037 - 4TET C85 153 3.495 4.057 0.286 - 4TET N4 154 3.567 3.929 0.280 - 4TET C86 155 3.345 4.041 0.273 - 4TET C87 156 3.548 3.766 -0.162 - 4TET C88 157 3.595 3.659 -0.087 - 4TET H58 158 3.878 3.821 0.030 - 4TET H59 159 3.789 4.008 -0.090 - 4TET H60 160 3.497 4.335 -0.266 - 4TET H61 161 3.453 4.500 -0.591 - 4TET H62 162 3.551 4.474 -0.447 - 4TET H63 163 3.370 4.477 -0.447 - 4TET H64 164 3.498 4.048 -0.579 - 4TET H65 165 3.552 3.873 -0.419 - 4TET H66 166 3.699 4.360 -0.120 - 4TET H67 167 3.737 4.425 0.118 - 4TET H68 168 3.628 4.298 0.297 - 4TET H69 169 3.486 4.009 0.020 - 4TET H70 170 3.518 4.117 0.376 - 4TET H71 171 3.570 3.885 0.187 - 4TET H72 172 3.303 4.139 0.242 - 4TET H73 173 3.292 4.018 0.366 - 4TET H74 174 3.312 3.966 0.200 - 4TET H75 175 3.457 3.755 -0.220 - 4TET H76 176 3.544 3.562 -0.084 - 5CAP C89 177 3.932 3.027 0.986 - 5CAP O9 178 3.946 3.045 0.840 - 5CAP H77 179 3.845 3.082 1.021 - 5CAP H78 180 4.023 3.069 1.032 - 5CAP H79 181 3.920 2.920 1.007 - 6CAP C90 182 3.964 3.968 0.512 - 6CAP C91 183 3.894 4.063 0.412 - 6CAP C92 184 3.974 4.068 0.280 - 6CAP C93 185 3.903 4.201 0.470 - 6CAP O10 186 3.750 4.044 0.385 - 6CAP C94 187 3.697 3.932 0.326 - 6CAP O11 188 3.763 3.831 0.307 - 6CAP H80 189 3.949 3.871 0.465 - 6CAP H81 190 3.916 3.962 0.610 - 6CAP H82 191 4.070 3.994 0.518 - 6CAP H83 192 4.005 3.966 0.251 - 6CAP H84 193 4.069 4.119 0.295 - 6CAP H85 194 3.920 4.103 0.191 - 6CAP H86 195 3.833 4.202 0.554 - 6CAP H87 196 4.004 4.219 0.508 - 6CAP H88 197 3.875 4.279 0.399 - 4.35842 4.35842 4.35842 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196000.0 - 197 - 1TET C1 1 3.830 2.840 0.679 - 1TET O1 2 3.709 2.839 0.701 - 1TET C2 3 3.873 2.788 0.536 - 1TET C3 4 3.781 2.724 0.455 - 1TET C4 5 3.825 2.683 0.335 - 1TET C5 6 3.958 2.694 0.292 - 1TET C6 7 4.016 2.632 0.170 - 1TET C7 8 4.089 2.695 0.071 - 1TET C8 9 4.139 2.620 -0.037 - 1TET C9 10 4.109 2.487 -0.058 - 1TET O2 11 4.164 2.426 -0.170 - 1TET C10 12 4.076 2.338 -0.254 - 1TET C11 13 4.021 2.425 0.031 - 1TET C12 14 3.973 2.501 0.148 - 1TET C13 15 4.134 2.837 0.076 - 1TET C14 16 4.271 2.872 0.053 - 1TET C15 17 4.308 3.010 0.066 - 1TET C16 18 4.219 3.114 0.095 - 1TET C17 19 4.091 3.080 0.119 - 1TET C18 20 4.049 2.946 0.108 - 1TET C19 21 3.990 3.182 0.168 - 1TET N1 22 3.932 3.255 0.058 - 1TET C20 23 4.051 3.284 0.260 - 1TET C21 24 4.044 2.760 0.378 - 1TET C22 25 4.000 2.810 0.497 - 1TET H1 26 3.677 2.703 0.472 - 1TET H2 27 3.749 2.643 0.269 - 1TET H3 28 4.211 2.664 -0.106 - 1TET H4 29 3.979 2.386 -0.274 - 1TET H5 30 4.054 2.255 -0.186 - 1TET H6 31 4.120 2.308 -0.349 - 1TET H7 32 3.979 2.327 0.012 - 1TET H8 33 3.909 2.449 0.219 - 1TET H9 34 4.343 2.794 0.031 - 1TET H10 35 4.414 3.031 0.047 - 1TET H11 36 4.261 3.213 0.101 - 1TET H12 37 3.944 2.926 0.128 - 1TET H13 38 3.908 3.125 0.214 - 1TET H14 39 3.938 3.357 0.068 - 1TET H15 40 3.969 3.346 0.298 - 1TET H16 41 4.123 3.350 0.210 - 1TET H17 42 4.100 3.248 0.350 - 1TET H18 43 4.144 2.775 0.338 - 1TET H19 44 4.067 2.870 0.558 - 2TET C23 45 3.830 3.205 -0.024 - 2TET O3 46 3.787 3.092 -0.001 - 2TET C24 47 3.782 3.274 -0.145 - 2TET C25 48 3.838 3.400 -0.178 - 2TET C26 49 3.794 3.467 -0.294 - 2TET C27 50 3.694 3.408 -0.372 - 2TET C28 51 3.645 3.473 -0.499 - 2TET C29 52 3.734 3.536 -0.588 - 2TET C30 53 3.675 3.596 -0.702 - 2TET C31 54 3.536 3.588 -0.731 - 2TET O4 55 3.491 3.649 -0.842 - 2TET C32 56 3.424 3.560 -0.935 - 2TET C33 57 3.452 3.527 -0.633 - 2TET C34 58 3.507 3.469 -0.525 - 2TET C35 59 3.878 3.533 -0.572 - 2TET C36 60 3.946 3.414 -0.563 - 2TET C37 61 4.080 3.409 -0.544 - 2TET C38 62 4.158 3.525 -0.546 - 2TET C39 63 4.096 3.653 -0.560 - 2TET C40 64 3.952 3.652 -0.572 - 2TET C41 65 4.180 3.781 -0.580 - 2TET N2 66 4.187 3.861 -0.460 - 2TET C42 67 4.121 3.864 -0.696 - 2TET C43 68 3.637 3.289 -0.341 - 2TET C44 69 3.689 3.223 -0.237 - 2TET H20 70 3.914 3.443 -0.114 - 2TET H21 71 3.843 3.561 -0.320 - 2TET H22 72 3.750 3.631 -0.773 - 2TET H23 73 3.353 3.488 -0.891 - 2TET H24 74 3.491 3.506 -1.001 - 2TET H25 75 3.355 3.623 -0.994 - 2TET H26 76 3.344 3.519 -0.642 - 2TET H27 77 3.440 3.428 -0.450 - 2TET H28 78 3.888 3.322 -0.572 - 2TET H29 79 4.133 3.314 -0.538 - 2TET H30 80 4.263 3.531 -0.524 - 2TET H31 81 3.898 3.747 -0.576 - 2TET H32 82 4.283 3.749 -0.601 - 2TET H33 83 4.104 3.870 -0.401 - 2TET H34 84 4.034 3.915 -0.654 - 2TET H35 85 4.084 3.805 -0.780 - 2TET H36 86 4.184 3.947 -0.732 - 2TET H37 87 3.555 3.250 -0.401 - 2TET H38 88 3.644 3.129 -0.210 - 3TET C45 89 4.297 3.931 -0.414 - 3TET O5 90 4.403 3.929 -0.481 - 3TET C46 91 4.293 3.995 -0.283 - 3TET C47 92 4.191 3.973 -0.193 - 3TET C48 93 4.191 4.040 -0.074 - 3TET C49 94 4.302 4.122 -0.030 - 3TET C50 95 4.312 4.183 0.106 - 3TET C51 96 4.292 4.113 0.227 - 3TET C52 97 4.295 4.181 0.348 - 3TET C53 98 4.321 4.317 0.349 - 3TET O6 99 4.340 4.396 0.462 - 3TET C54 100 4.340 4.331 0.592 - 3TET C55 101 4.341 4.387 0.232 - 3TET C56 102 4.338 4.321 0.111 - 3TET C57 103 4.285 3.965 0.235 - 3TET C58 104 4.401 3.898 0.201 - 3TET C59 105 4.411 3.762 0.212 - 3TET C60 106 4.291 3.689 0.244 - 3TET C61 107 4.168 3.758 0.270 - 3TET C62 108 4.175 3.898 0.282 - 3TET C63 109 4.045 3.686 0.303 - 3TET N3 110 3.934 3.729 0.214 - 3TET C64 111 3.987 3.712 0.444 - 3TET C65 112 4.410 4.126 -0.115 - 3TET C66 113 4.406 4.066 -0.240 - 3TET H39 114 4.104 3.908 -0.203 - 3TET H40 115 4.113 4.026 0.000 - 3TET H41 116 4.266 4.120 0.432 - 3TET H42 117 4.350 4.407 0.670 - 3TET H43 118 4.429 4.268 0.592 - 3TET H44 119 4.251 4.269 0.599 - 3TET H45 120 4.365 4.494 0.235 - 3TET H46 121 4.348 4.372 0.016 - 3TET H47 122 4.485 3.960 0.174 - 3TET H48 123 4.504 3.714 0.184 - 3TET H49 124 4.279 3.581 0.230 - 3TET H50 125 4.090 3.957 0.315 - 3TET H51 126 4.061 3.579 0.283 - 3TET H52 127 3.912 3.829 0.213 - 3TET H53 128 3.895 3.655 0.456 - 3TET H54 129 3.972 3.821 0.450 - 3TET H55 130 4.070 3.675 0.505 - 3TET H56 131 4.500 4.174 -0.078 - 3TET H57 132 4.494 4.067 -0.303 - 4TET C67 133 3.868 3.653 0.119 - 4TET O7 134 3.894 3.534 0.112 - 4TET C68 135 3.777 3.723 0.028 - 4TET C69 136 3.678 3.654 -0.029 - 4TET C70 137 3.592 3.711 -0.127 - 4TET C71 138 3.609 3.843 -0.160 - 4TET C72 139 3.517 3.899 -0.264 - 4TET C73 140 3.464 4.027 -0.260 - 4TET C74 141 3.392 4.070 -0.373 - 4TET C75 142 3.366 3.983 -0.485 - 4TET O8 143 3.283 4.029 -0.584 - 4TET C76 144 3.223 3.940 -0.675 - 4TET C77 145 3.429 3.862 -0.486 - 4TET C78 146 3.503 3.816 -0.375 - 4TET C79 147 3.465 4.113 -0.142 - 4TET C80 148 3.454 4.251 -0.155 - 4TET C81 149 3.457 4.334 -0.041 - 4TET C82 150 3.480 4.280 0.088 - 4TET C83 151 3.468 4.140 0.107 - 4TET C84 152 3.457 4.063 -0.008 - 4TET C85 153 3.481 4.082 0.250 - 4TET N4 154 3.602 4.000 0.252 - 4TET C86 155 3.356 4.011 0.288 - 4TET C87 156 3.715 3.915 -0.105 - 4TET C88 157 3.798 3.854 -0.012 - 4TET H58 158 3.665 3.553 0.006 - 4TET H59 159 3.518 3.650 -0.177 - 4TET H60 160 3.346 4.167 -0.388 - 4TET H61 161 3.287 3.871 -0.732 - 4TET H62 162 3.155 3.996 -0.740 - 4TET H63 163 3.159 3.871 -0.620 - 4TET H64 164 3.426 3.798 -0.573 - 4TET H65 165 3.554 3.720 -0.380 - 4TET H66 166 3.457 4.296 -0.254 - 4TET H67 167 3.451 4.442 -0.055 - 4TET H68 168 3.494 4.348 0.171 - 4TET H69 169 3.450 3.956 0.015 - 4TET H70 170 3.496 4.166 0.320 - 4TET H71 171 3.595 3.913 0.199 - 4TET H72 172 3.356 4.001 0.396 - 4TET H73 173 3.354 3.907 0.251 - 4TET H74 174 3.262 4.062 0.260 - 4TET H75 175 3.741 4.016 -0.135 - 4TET H76 176 3.887 3.908 0.018 - 5CAP C89 177 3.891 2.945 0.885 - 5CAP O9 178 3.924 2.894 0.761 - 5CAP H77 179 3.838 3.040 0.873 - 5CAP H78 180 3.983 2.962 0.940 - 5CAP H79 181 3.823 2.880 0.939 - 6CAP C90 182 3.826 4.394 0.278 - 6CAP C91 183 3.865 4.245 0.296 - 6CAP C92 184 3.936 4.241 0.426 - 6CAP C93 185 3.949 4.203 0.172 - 6CAP O10 186 3.737 4.185 0.304 - 6CAP C94 187 3.724 4.049 0.288 - 6CAP O11 188 3.813 3.970 0.299 - 6CAP H80 189 3.921 4.446 0.289 - 6CAP H81 190 3.763 4.423 0.363 - 6CAP H82 191 3.776 4.406 0.183 - 6CAP H83 192 4.033 4.293 0.423 - 6CAP H84 193 3.961 4.139 0.456 - 6CAP H85 194 3.875 4.290 0.503 - 6CAP H86 195 3.990 4.105 0.195 - 6CAP H87 196 3.886 4.193 0.083 - 6CAP H88 197 4.030 4.275 0.154 - 4.34787 4.34787 4.34787 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202000.0 - 197 - 1TET C1 1 4.321 2.770 -0.171 - 1TET O1 2 4.429 2.713 -0.175 - 1TET C2 3 4.298 2.844 -0.046 - 1TET C3 4 4.356 2.815 0.080 - 1TET C4 5 4.334 2.898 0.188 - 1TET C5 6 4.228 2.986 0.189 - 1TET C6 7 4.197 3.073 0.306 - 1TET C7 8 4.066 3.098 0.352 - 1TET C8 9 4.043 3.194 0.459 - 1TET C9 10 4.156 3.258 0.513 - 1TET O2 11 4.128 3.346 0.616 - 1TET C10 12 4.223 3.442 0.667 - 1TET C11 13 4.280 3.225 0.468 - 1TET C12 14 4.302 3.143 0.362 - 1TET C13 15 3.944 3.041 0.296 - 1TET C14 16 3.938 2.901 0.293 - 1TET C15 17 3.819 2.843 0.242 - 1TET C16 18 3.706 2.921 0.199 - 1TET C17 19 3.712 3.055 0.213 - 1TET C18 20 3.829 3.115 0.257 - 1TET C19 21 3.591 3.147 0.180 - 1TET N1 22 3.607 3.218 0.051 - 1TET C20 23 3.546 3.256 0.277 - 1TET C21 24 4.153 3.002 0.066 - 1TET C22 25 4.191 2.932 -0.044 - 1TET H1 26 4.432 2.739 0.088 - 1TET H2 27 4.400 2.881 0.273 - 1TET H3 28 3.944 3.221 0.493 - 1TET H4 29 4.282 3.487 0.587 - 1TET H5 30 4.289 3.383 0.731 - 1TET H6 31 4.175 3.523 0.722 - 1TET H7 32 4.374 3.265 0.505 - 1TET H8 33 4.402 3.148 0.319 - 1TET H9 34 4.017 2.833 0.318 - 1TET H10 35 3.815 2.735 0.229 - 1TET H11 36 3.622 2.866 0.158 - 1TET H12 37 3.837 3.223 0.253 - 1TET H13 38 3.505 3.080 0.175 - 1TET H14 39 3.669 3.299 0.049 - 1TET H15 40 3.632 3.317 0.307 - 1TET H16 41 3.492 3.215 0.363 - 1TET H17 42 3.482 3.328 0.226 - 1TET H18 43 4.070 3.072 0.058 - 1TET H19 44 4.134 2.948 -0.136 - 2TET C23 45 3.564 3.172 -0.073 - 2TET O3 46 3.501 3.067 -0.072 - 2TET C24 47 3.569 3.248 -0.198 - 2TET C25 48 3.627 3.369 -0.202 - 2TET C26 49 3.616 3.455 -0.309 - 2TET C27 50 3.557 3.411 -0.430 - 2TET C28 51 3.555 3.484 -0.551 - 2TET C29 52 3.676 3.525 -0.616 - 2TET C30 53 3.659 3.595 -0.740 - 2TET C31 54 3.536 3.618 -0.799 - 2TET O4 55 3.538 3.688 -0.920 - 2TET C32 56 3.406 3.685 -0.982 - 2TET C33 57 3.422 3.574 -0.734 - 2TET C34 58 3.433 3.510 -0.610 - 2TET C35 59 3.817 3.495 -0.584 - 2TET C36 60 3.861 3.365 -0.549 - 2TET C37 61 3.990 3.335 -0.521 - 2TET C38 62 4.085 3.440 -0.538 - 2TET C39 63 4.052 3.573 -0.567 - 2TET C40 64 3.916 3.594 -0.587 - 2TET C41 65 4.162 3.675 -0.572 - 2TET N2 66 4.183 3.724 -0.440 - 2TET C42 67 4.128 3.800 -0.656 - 2TET C43 68 3.516 3.278 -0.432 - 2TET C44 69 3.520 3.194 -0.317 - 2TET H20 70 3.665 3.413 -0.110 - 2TET H21 71 3.658 3.555 -0.296 - 2TET H22 72 3.745 3.612 -0.803 - 2TET H23 73 3.333 3.743 -0.923 - 2TET H24 74 3.367 3.583 -0.987 - 2TET H25 75 3.399 3.729 -1.082 - 2TET H26 76 3.323 3.591 -0.775 - 2TET H27 77 3.340 3.472 -0.569 - 2TET H28 78 3.793 3.280 -0.547 - 2TET H29 79 4.030 3.238 -0.497 - 2TET H30 80 4.188 3.414 -0.520 - 2TET H31 81 3.877 3.693 -0.611 - 2TET H32 82 4.251 3.637 -0.623 - 2TET H33 83 4.100 3.737 -0.382 - 2TET H34 84 4.058 3.864 -0.600 - 2TET H35 85 4.086 3.769 -0.751 - 2TET H36 86 4.219 3.858 -0.673 - 2TET H37 87 3.469 3.234 -0.520 - 2TET H38 88 3.481 3.093 -0.316 - 3TET C45 89 4.311 3.756 -0.396 - 3TET O5 90 4.399 3.757 -0.482 - 3TET C46 91 4.333 3.789 -0.247 - 3TET C47 92 4.227 3.796 -0.155 - 3TET C48 93 4.250 3.837 -0.025 - 3TET C49 94 4.384 3.865 0.019 - 3TET C50 95 4.406 3.904 0.162 - 3TET C51 96 4.347 3.833 0.270 - 3TET C52 97 4.355 3.893 0.402 - 3TET C53 98 4.447 3.991 0.431 - 3TET O6 99 4.465 4.039 0.557 - 3TET C54 100 4.415 4.174 0.572 - 3TET C55 101 4.516 4.049 0.324 - 3TET C56 102 4.492 4.012 0.196 - 3TET C57 103 4.279 3.706 0.263 - 3TET C58 104 4.333 3.596 0.203 - 3TET C59 105 4.269 3.475 0.182 - 3TET C60 106 4.142 3.462 0.240 - 3TET C61 107 4.080 3.567 0.306 - 3TET C62 108 4.151 3.693 0.320 - 3TET C63 109 3.939 3.555 0.358 - 3TET N3 110 3.850 3.624 0.262 - 3TET C64 111 3.923 3.612 0.502 - 3TET C65 112 4.489 3.854 -0.068 - 3TET C66 113 4.463 3.822 -0.198 - 3TET H39 114 4.125 3.765 -0.179 - 3TET H40 115 4.176 3.834 0.056 - 3TET H41 116 4.306 3.850 0.489 - 3TET H42 117 4.389 4.223 0.478 - 3TET H43 118 4.482 4.240 0.625 - 3TET H44 119 4.325 4.160 0.631 - 3TET H45 120 4.582 4.133 0.344 - 3TET H46 121 4.551 4.061 0.120 - 3TET H47 122 4.439 3.601 0.179 - 3TET H48 123 4.315 3.391 0.132 - 3TET H49 124 4.090 3.368 0.221 - 3TET H50 125 4.098 3.778 0.361 - 3TET H51 126 3.909 3.450 0.360 - 3TET H52 127 3.849 3.726 0.264 - 3TET H53 128 3.930 3.720 0.518 - 3TET H54 129 4.006 3.570 0.559 - 3TET H55 130 3.828 3.579 0.547 - 3TET H56 131 4.589 3.868 -0.028 - 3TET H57 132 4.548 3.802 -0.263 - 4TET C67 133 3.769 3.564 0.162 - 4TET O7 134 3.777 3.442 0.150 - 4TET C68 135 3.695 3.645 0.069 - 4TET C69 136 3.563 3.609 0.018 - 4TET C70 137 3.493 3.686 -0.073 - 4TET C71 138 3.543 3.809 -0.130 - 4TET C72 139 3.479 3.882 -0.241 - 4TET C73 140 3.471 4.024 -0.251 - 4TET C74 141 3.399 4.085 -0.355 - 4TET C75 142 3.344 4.012 -0.461 - 4TET O8 143 3.260 4.068 -0.556 - 4TET C76 144 3.210 4.202 -0.533 - 4TET C77 145 3.373 3.876 -0.466 - 4TET C78 146 3.428 3.812 -0.355 - 4TET C79 147 3.529 4.109 -0.144 - 4TET C80 148 3.622 4.208 -0.172 - 4TET C81 149 3.677 4.293 -0.079 - 4TET C82 150 3.636 4.270 0.053 - 4TET C83 151 3.554 4.166 0.089 - 4TET C84 152 3.499 4.085 -0.011 - 4TET C85 153 3.536 4.133 0.235 - 4TET N4 154 3.619 4.017 0.268 - 4TET C86 155 3.395 4.095 0.286 - 4TET C87 156 3.673 3.848 -0.081 - 4TET C88 157 3.738 3.768 0.018 - 4TET H58 158 3.515 3.517 0.051 - 4TET H59 159 3.398 3.639 -0.097 - 4TET H60 160 3.383 4.192 -0.342 - 4TET H61 161 3.299 4.267 -0.528 - 4TET H62 162 3.144 4.191 -0.447 - 4TET H63 163 3.147 4.238 -0.615 - 4TET H64 164 3.346 3.813 -0.550 - 4TET H65 165 3.441 3.705 -0.358 - 4TET H66 166 3.643 4.240 -0.274 - 4TET H67 167 3.733 4.380 -0.110 - 4TET H68 168 3.684 4.336 0.124 - 4TET H69 169 3.433 4.003 0.014 - 4TET H70 170 3.562 4.228 0.282 - 4TET H71 171 3.588 3.927 0.231 - 4TET H72 172 3.333 4.185 0.294 - 4TET H73 173 3.400 4.049 0.385 - 4TET H74 174 3.344 4.022 0.223 - 4TET H75 175 3.716 3.940 -0.120 - 4TET H76 176 3.833 3.809 0.051 - 5CAP C89 177 4.269 2.687 -0.390 - 5CAP O9 178 4.232 2.772 -0.279 - 5CAP H77 179 4.280 2.581 -0.365 - 5CAP H78 180 4.359 2.731 -0.434 - 5CAP H79 181 4.189 2.697 -0.463 - 6CAP C90 182 3.962 4.321 0.343 - 6CAP C91 183 3.950 4.165 0.330 - 6CAP C92 184 4.025 4.091 0.445 - 6CAP C93 185 4.009 4.120 0.194 - 6CAP O10 186 3.803 4.145 0.338 - 6CAP C94 187 3.752 4.027 0.294 - 6CAP O11 188 3.808 3.919 0.299 - 6CAP H80 189 3.896 4.368 0.271 - 6CAP H81 190 4.068 4.340 0.322 - 6CAP H82 191 3.938 4.354 0.445 - 6CAP H83 192 4.133 4.084 0.438 - 6CAP H84 193 3.999 3.985 0.448 - 6CAP H85 194 4.001 4.137 0.541 - 6CAP H86 195 3.968 4.184 0.115 - 6CAP H87 196 4.115 4.142 0.190 - 6CAP H88 197 3.984 4.018 0.165 - 4.36829 4.36829 4.36829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 216000.0 - 197 - 1TET C1 1 4.401 3.101 0.680 - 1TET O1 2 4.329 3.192 0.720 - 1TET C2 3 4.344 3.007 0.578 - 1TET C3 4 4.431 2.922 0.503 - 1TET C4 5 4.379 2.838 0.404 - 1TET C5 6 4.242 2.833 0.369 - 1TET C6 7 4.193 2.735 0.269 - 1TET C7 8 4.103 2.765 0.160 - 1TET C8 9 4.075 2.662 0.067 - 1TET C9 10 4.139 2.534 0.080 - 1TET O2 11 4.106 2.416 0.009 - 1TET C10 12 3.984 2.411 -0.056 - 1TET C11 13 4.227 2.507 0.181 - 1TET C12 14 4.252 2.603 0.271 - 1TET C13 15 4.055 2.903 0.145 - 1TET C14 16 4.152 3.008 0.138 - 1TET C15 17 4.113 3.138 0.135 - 1TET C16 18 3.978 3.174 0.136 - 1TET C17 19 3.878 3.073 0.146 - 1TET C18 20 3.920 2.936 0.152 - 1TET C19 21 3.735 3.107 0.120 - 1TET N1 22 3.718 3.193 0.005 - 1TET C20 23 3.683 3.181 0.242 - 1TET C21 24 4.156 2.922 0.441 - 1TET C22 25 4.207 3.005 0.543 - 1TET H1 26 4.539 2.925 0.514 - 1TET H2 27 4.455 2.779 0.353 - 1TET H3 28 4.008 2.688 -0.015 - 1TET H4 29 3.995 2.467 -0.151 - 1TET H5 30 3.910 2.453 0.012 - 1TET H6 31 3.959 2.306 -0.071 - 1TET H7 32 4.270 2.408 0.185 - 1TET H8 33 4.328 2.586 0.348 - 1TET H9 34 4.257 2.982 0.138 - 1TET H10 35 4.191 3.211 0.121 - 1TET H11 36 3.954 3.278 0.116 - 1TET H12 37 3.845 2.857 0.161 - 1TET H13 38 3.680 3.014 0.102 - 1TET H14 39 3.759 3.286 0.007 - 1TET H15 40 3.699 3.113 0.327 - 1TET H16 41 3.577 3.208 0.241 - 1TET H17 42 3.747 3.265 0.271 - 1TET H18 43 4.050 2.929 0.417 - 1TET H19 44 4.140 3.051 0.615 - 2TET C23 45 3.641 3.147 -0.109 - 2TET O3 46 3.598 3.035 -0.117 - 2TET C24 47 3.614 3.244 -0.217 - 2TET C25 48 3.685 3.361 -0.232 - 2TET C26 49 3.665 3.444 -0.338 - 2TET C27 50 3.581 3.410 -0.448 - 2TET C28 51 3.559 3.504 -0.563 - 2TET C29 52 3.665 3.577 -0.622 - 2TET C30 53 3.640 3.655 -0.734 - 2TET C31 54 3.513 3.665 -0.796 - 2TET O4 55 3.481 3.732 -0.913 - 2TET C32 56 3.580 3.734 -1.016 - 2TET C33 57 3.403 3.597 -0.731 - 2TET C34 58 3.428 3.521 -0.617 - 2TET C35 59 3.813 3.558 -0.591 - 2TET C36 60 3.861 3.427 -0.569 - 2TET C37 61 3.998 3.404 -0.546 - 2TET C38 62 4.087 3.512 -0.551 - 2TET C39 63 4.041 3.644 -0.572 - 2TET C40 64 3.902 3.663 -0.593 - 2TET C41 65 4.140 3.757 -0.564 - 2TET N2 66 4.139 3.817 -0.426 - 2TET C42 67 4.100 3.857 -0.674 - 2TET C43 68 3.502 3.297 -0.434 - 2TET C44 69 3.513 3.216 -0.316 - 2TET H20 70 3.766 3.388 -0.165 - 2TET H21 71 3.732 3.530 -0.338 - 2TET H22 72 3.724 3.705 -0.782 - 2TET H23 73 3.617 3.633 -1.037 - 2TET H24 74 3.665 3.801 -0.999 - 2TET H25 75 3.530 3.781 -1.101 - 2TET H26 76 3.304 3.615 -0.773 - 2TET H27 77 3.346 3.467 -0.570 - 2TET H28 78 3.797 3.340 -0.576 - 2TET H29 79 4.033 3.304 -0.526 - 2TET H30 80 4.188 3.486 -0.523 - 2TET H31 81 3.868 3.764 -0.611 - 2TET H32 82 4.239 3.719 -0.592 - 2TET H33 83 4.076 3.774 -0.359 - 2TET H34 84 4.182 3.923 -0.704 - 2TET H35 85 4.023 3.923 -0.635 - 2TET H36 86 4.070 3.808 -0.767 - 2TET H37 87 3.430 3.269 -0.511 - 2TET H38 88 3.451 3.130 -0.299 - 3TET C45 89 4.243 3.897 -0.384 - 3TET O5 90 4.326 3.941 -0.467 - 3TET C46 91 4.253 3.923 -0.239 - 3TET C47 92 4.378 3.967 -0.190 - 3TET C48 93 4.391 3.991 -0.053 - 3TET C49 94 4.288 3.976 0.040 - 3TET C50 95 4.303 4.010 0.179 - 3TET C51 96 4.264 3.922 0.287 - 3TET C52 97 4.261 3.970 0.419 - 3TET C53 98 4.309 4.094 0.450 - 3TET O6 99 4.326 4.141 0.581 - 3TET C54 100 4.304 4.055 0.690 - 3TET C55 101 4.349 4.178 0.347 - 3TET C56 102 4.348 4.141 0.210 - 3TET C57 103 4.215 3.781 0.258 - 3TET C58 104 4.298 3.687 0.197 - 3TET C59 105 4.256 3.554 0.180 - 3TET C60 106 4.127 3.516 0.214 - 3TET C61 107 4.041 3.614 0.269 - 3TET C62 108 4.082 3.745 0.295 - 3TET C63 109 3.895 3.577 0.280 - 3TET N3 110 3.824 3.653 0.182 - 3TET C64 111 3.836 3.611 0.418 - 3TET C65 112 4.165 3.936 -0.013 - 3TET C66 113 4.147 3.908 -0.150 - 3TET H39 114 4.459 3.989 -0.257 - 3TET H40 115 4.481 4.034 -0.010 - 3TET H41 116 4.244 3.893 0.495 - 3TET H42 117 4.333 4.101 0.784 - 3TET H43 118 4.364 3.963 0.682 - 3TET H44 119 4.197 4.039 0.697 - 3TET H45 120 4.379 4.279 0.371 - 3TET H46 121 4.379 4.211 0.133 - 3TET H47 122 4.395 3.716 0.161 - 3TET H48 123 4.329 3.479 0.149 - 3TET H49 124 4.089 3.415 0.207 - 3TET H50 125 4.027 3.831 0.332 - 3TET H51 126 3.887 3.468 0.273 - 3TET H52 127 3.818 3.752 0.207 - 3TET H53 128 3.879 3.553 0.500 - 3TET H54 129 3.730 3.586 0.420 - 3TET H55 130 3.838 3.718 0.442 - 3TET H56 131 4.078 3.912 0.049 - 3TET H57 132 4.049 3.872 -0.181 - 4TET C67 133 3.754 3.607 0.075 - 4TET O7 134 3.751 3.480 0.053 - 4TET C68 135 3.699 3.702 -0.026 - 4TET C69 136 3.594 3.663 -0.111 - 4TET C70 137 3.553 3.744 -0.217 - 4TET C71 138 3.616 3.869 -0.244 - 4TET C72 139 3.563 3.950 -0.352 - 4TET C73 140 3.532 4.092 -0.340 - 4TET C74 141 3.492 4.163 -0.451 - 4TET C75 142 3.493 4.107 -0.580 - 4TET O8 143 3.452 4.166 -0.697 - 4TET C76 144 3.415 4.304 -0.695 - 4TET C77 145 3.516 3.968 -0.590 - 4TET C78 146 3.548 3.891 -0.479 - 4TET C79 147 3.527 4.154 -0.207 - 4TET C80 148 3.572 4.288 -0.190 - 4TET C81 149 3.575 4.349 -0.063 - 4TET C82 150 3.532 4.280 0.053 - 4TET C83 151 3.484 4.149 0.040 - 4TET C84 152 3.486 4.086 -0.093 - 4TET C85 153 3.434 4.073 0.158 - 4TET N4 154 3.543 3.974 0.183 - 4TET C86 155 3.303 4.003 0.133 - 4TET C87 156 3.726 3.902 -0.162 - 4TET C88 157 3.764 3.827 -0.049 - 4TET H58 158 3.551 3.565 -0.089 - 4TET H59 159 3.478 3.712 -0.289 - 4TET H60 160 3.454 4.264 -0.441 - 4TET H61 161 3.396 4.344 -0.795 - 4TET H62 162 3.502 4.358 -0.655 - 4TET H63 163 3.328 4.325 -0.632 - 4TET H64 164 3.505 3.916 -0.685 - 4TET H65 165 3.569 3.784 -0.490 - 4TET H66 166 3.601 4.346 -0.278 - 4TET H67 167 3.628 4.443 -0.053 - 4TET H68 168 3.534 4.323 0.153 - 4TET H69 169 3.450 3.984 -0.103 - 4TET H70 170 3.411 4.142 0.239 - 4TET H71 171 3.551 3.890 0.125 - 4TET H72 172 3.236 4.071 0.081 - 4TET H73 173 3.255 3.980 0.228 - 4TET H74 174 3.316 3.909 0.079 - 4TET H75 175 3.787 3.989 -0.180 - 4TET H76 176 3.846 3.862 0.013 - 5CAP C89 177 4.591 3.168 0.811 - 5CAP O9 178 4.530 3.081 0.716 - 5CAP H77 179 4.591 3.273 0.782 - 5CAP H78 180 4.693 3.140 0.836 - 5CAP H79 181 4.542 3.172 0.909 - 6CAP C90 182 3.778 4.324 0.380 - 6CAP C91 183 3.802 4.176 0.338 - 6CAP C92 184 3.864 4.104 0.462 - 6CAP C93 185 3.911 4.168 0.223 - 6CAP O10 186 3.673 4.129 0.300 - 6CAP C94 187 3.664 4.007 0.243 - 6CAP O11 188 3.755 3.923 0.237 - 6CAP H80 189 3.869 4.372 0.414 - 6CAP H81 190 3.706 4.317 0.462 - 6CAP H82 191 3.730 4.385 0.302 - 6CAP H83 192 3.964 4.146 0.466 - 6CAP H84 193 3.867 3.995 0.450 - 6CAP H85 194 3.810 4.125 0.555 - 6CAP H86 195 3.966 4.074 0.221 - 6CAP H87 196 3.868 4.195 0.126 - 6CAP H88 197 3.979 4.249 0.251 - 4.35022 4.35022 4.35022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 226000.0 - 197 - 1TET C1 1 4.310 2.666 -0.122 - 1TET O1 2 4.231 2.647 -0.211 - 1TET C2 3 4.280 2.762 -0.023 - 1TET C3 4 4.177 2.858 -0.046 - 1TET C4 5 4.145 2.950 0.056 - 1TET C5 6 4.224 2.959 0.173 - 1TET C6 7 4.212 3.070 0.273 - 1TET C7 8 4.088 3.102 0.332 - 1TET C8 9 4.084 3.211 0.421 - 1TET C9 10 4.196 3.286 0.455 - 1TET O2 11 4.183 3.381 0.551 - 1TET C10 12 4.272 3.494 0.545 - 1TET C11 13 4.320 3.242 0.411 - 1TET C12 14 4.331 3.135 0.320 - 1TET C13 15 3.964 3.033 0.310 - 1TET C14 16 3.949 2.895 0.357 - 1TET C15 17 3.825 2.831 0.359 - 1TET C16 18 3.713 2.901 0.300 - 1TET C17 19 3.729 3.031 0.253 - 1TET C18 20 3.850 3.099 0.267 - 1TET C19 21 3.602 3.113 0.211 - 1TET N1 22 3.614 3.190 0.084 - 1TET C20 23 3.563 3.216 0.320 - 1TET C21 24 4.314 2.858 0.197 - 1TET C22 25 4.345 2.762 0.104 - 1TET H1 26 4.133 2.864 -0.145 - 1TET H2 27 4.071 3.029 0.042 - 1TET H3 28 3.993 3.244 0.470 - 1TET H4 29 4.301 3.533 0.447 - 1TET H5 30 4.351 3.460 0.610 - 1TET H6 31 4.223 3.578 0.595 - 1TET H7 32 4.404 3.304 0.442 - 1TET H8 33 4.430 3.111 0.280 - 1TET H9 34 4.040 2.851 0.397 - 1TET H10 35 3.815 2.730 0.395 - 1TET H11 36 3.614 2.857 0.301 - 1TET H12 37 3.846 3.203 0.237 - 1TET H13 38 3.518 3.042 0.212 - 1TET H14 39 3.645 3.285 0.098 - 1TET H15 40 3.462 3.255 0.302 - 1TET H16 41 3.632 3.300 0.328 - 1TET H17 42 3.567 3.166 0.418 - 1TET H18 43 4.369 2.851 0.290 - 1TET H19 44 4.415 2.680 0.120 - 2TET C23 45 3.557 3.149 -0.041 - 2TET O3 46 3.504 3.041 -0.051 - 2TET C24 47 3.549 3.236 -0.149 - 2TET C25 48 3.639 3.347 -0.156 - 2TET C26 49 3.640 3.430 -0.267 - 2TET C27 50 3.547 3.414 -0.371 - 2TET C28 51 3.556 3.511 -0.482 - 2TET C29 52 3.660 3.542 -0.573 - 2TET C30 53 3.631 3.622 -0.685 - 2TET C31 54 3.503 3.670 -0.716 - 2TET O4 55 3.472 3.747 -0.821 - 2TET C32 56 3.576 3.788 -0.915 - 2TET C33 57 3.403 3.639 -0.626 - 2TET C34 58 3.423 3.558 -0.510 - 2TET C35 59 3.797 3.482 -0.564 - 2TET C36 60 3.812 3.342 -0.571 - 2TET C37 61 3.940 3.289 -0.567 - 2TET C38 62 4.054 3.372 -0.584 - 2TET C39 63 4.038 3.512 -0.594 - 2TET C40 64 3.911 3.570 -0.578 - 2TET C41 65 4.160 3.600 -0.597 - 2TET N2 66 4.169 3.666 -0.464 - 2TET C42 67 4.142 3.713 -0.710 - 2TET C43 68 3.455 3.308 -0.356 - 2TET C44 69 3.458 3.217 -0.249 - 2TET H20 70 3.705 3.364 -0.073 - 2TET H21 71 3.708 3.514 -0.266 - 2TET H22 72 3.715 3.636 -0.755 - 2TET H23 73 3.659 3.838 -0.864 - 2TET H24 74 3.537 3.863 -0.985 - 2TET H25 75 3.624 3.701 -0.960 - 2TET H26 76 3.301 3.673 -0.644 - 2TET H27 77 3.340 3.537 -0.442 - 2TET H28 78 3.723 3.281 -0.570 - 2TET H29 79 3.955 3.182 -0.572 - 2TET H30 80 4.150 3.324 -0.602 - 2TET H31 81 3.890 3.677 -0.588 - 2TET H32 82 4.249 3.542 -0.621 - 2TET H33 83 4.091 3.653 -0.400 - 2TET H34 84 4.062 3.783 -0.684 - 2TET H35 85 4.105 3.670 -0.804 - 2TET H36 86 4.234 3.766 -0.736 - 2TET H37 87 3.385 3.309 -0.439 - 2TET H38 88 3.394 3.129 -0.247 - 3TET C45 89 4.273 3.734 -0.416 - 3TET O5 90 4.368 3.759 -0.496 - 3TET C46 91 4.282 3.779 -0.282 - 3TET C47 92 4.169 3.807 -0.203 - 3TET C48 93 4.186 3.860 -0.075 - 3TET C49 94 4.312 3.874 -0.019 - 3TET C50 95 4.314 3.918 0.120 - 3TET C51 96 4.269 3.840 0.229 - 3TET C52 97 4.282 3.891 0.360 - 3TET C53 98 4.337 4.023 0.380 - 3TET O6 99 4.345 4.060 0.510 - 3TET C54 100 4.417 4.183 0.547 - 3TET C55 101 4.387 4.094 0.268 - 3TET C56 102 4.376 4.042 0.144 - 3TET C57 103 4.203 3.707 0.222 - 3TET C58 104 4.262 3.605 0.160 - 3TET C59 105 4.199 3.480 0.147 - 3TET C60 106 4.075 3.468 0.210 - 3TET C61 107 4.010 3.575 0.274 - 3TET C62 108 4.077 3.699 0.283 - 3TET C63 109 3.879 3.556 0.346 - 3TET N3 110 3.792 3.641 0.262 - 3TET C64 111 3.887 3.599 0.492 - 3TET C65 112 4.426 3.836 -0.097 - 3TET C66 113 4.409 3.803 -0.230 - 3TET H39 114 4.065 3.790 -0.229 - 3TET H40 115 4.100 3.887 -0.015 - 3TET H41 116 4.248 3.828 0.442 - 3TET H42 117 4.414 4.188 0.655 - 3TET H43 118 4.369 4.267 0.496 - 3TET H44 119 4.520 4.179 0.511 - 3TET H45 120 4.440 4.188 0.280 - 3TET H46 121 4.406 4.099 0.056 - 3TET H47 122 4.361 3.618 0.119 - 3TET H48 123 4.255 3.400 0.101 - 3TET H49 124 4.026 3.370 0.212 - 3TET H50 125 4.025 3.787 0.321 - 3TET H51 126 3.855 3.449 0.342 - 3TET H52 127 3.827 3.737 0.252 - 3TET H53 128 3.792 3.576 0.542 - 3TET H54 129 3.910 3.705 0.508 - 3TET H55 130 3.966 3.544 0.546 - 3TET H56 131 4.525 3.838 -0.055 - 3TET H57 132 4.497 3.779 -0.289 - 4TET C67 133 3.732 3.587 0.151 - 4TET O7 134 3.714 3.463 0.146 - 4TET C68 135 3.702 3.683 0.043 - 4TET C69 136 3.589 3.653 -0.026 - 4TET C70 137 3.534 3.742 -0.121 - 4TET C71 138 3.597 3.860 -0.149 - 4TET C72 139 3.548 3.947 -0.259 - 4TET C73 140 3.523 4.082 -0.246 - 4TET C74 141 3.479 4.155 -0.357 - 4TET C75 142 3.452 4.089 -0.481 - 4TET O8 143 3.413 4.168 -0.586 - 4TET C76 144 3.393 4.106 -0.715 - 4TET C77 145 3.474 3.953 -0.486 - 4TET C78 146 3.520 3.879 -0.383 - 4TET C79 147 3.547 4.156 -0.121 - 4TET C80 148 3.607 4.281 -0.131 - 4TET C81 149 3.621 4.366 -0.019 - 4TET C82 150 3.578 4.322 0.108 - 4TET C83 151 3.527 4.192 0.122 - 4TET C84 152 3.507 4.110 0.006 - 4TET C85 153 3.505 4.141 0.258 - 4TET N4 154 3.593 4.032 0.282 - 4TET C86 155 3.355 4.107 0.286 - 4TET C87 156 3.719 3.890 -0.086 - 4TET C88 157 3.766 3.802 0.014 - 4TET H58 158 3.531 3.562 -0.006 - 4TET H59 159 3.447 3.703 -0.172 - 4TET H60 160 3.454 4.261 -0.351 - 4TET H61 161 3.377 4.187 -0.788 - 4TET H62 162 3.300 4.047 -0.716 - 4TET H63 163 3.479 4.047 -0.745 - 4TET H64 164 3.466 3.887 -0.572 - 4TET H65 165 3.536 3.774 -0.402 - 4TET H66 166 3.637 4.324 -0.226 - 4TET H67 167 3.661 4.467 -0.024 - 4TET H68 168 3.593 4.385 0.195 - 4TET H69 169 3.460 4.012 0.016 - 4TET H70 170 3.530 4.215 0.334 - 4TET H71 171 3.569 3.939 0.249 - 4TET H72 172 3.298 4.194 0.253 - 4TET H73 173 3.340 4.091 0.393 - 4TET H74 174 3.316 4.025 0.226 - 4TET H75 175 3.761 3.986 -0.115 - 4TET H76 176 3.858 3.821 0.068 - 5CAP C89 177 4.486 2.539 -0.234 - 5CAP O9 178 4.433 2.599 -0.115 - 5CAP H77 179 4.486 2.609 -0.317 - 5CAP H78 180 4.431 2.451 -0.266 - 5CAP H79 181 4.591 2.512 -0.217 - 6CAP C90 182 4.014 4.126 0.213 - 6CAP C91 183 3.925 4.173 0.333 - 6CAP C92 184 3.950 4.320 0.345 - 6CAP C93 185 3.968 4.101 0.458 - 6CAP O10 186 3.785 4.163 0.310 - 6CAP C94 187 3.728 4.041 0.299 - 6CAP O11 188 3.780 3.933 0.309 - 6CAP H80 189 3.962 4.153 0.121 - 6CAP H81 190 4.033 4.018 0.206 - 6CAP H82 191 4.112 4.172 0.220 - 6CAP H83 192 3.932 4.370 0.250 - 6CAP H84 193 4.051 4.346 0.375 - 6CAP H85 194 3.881 4.358 0.421 - 6CAP H86 195 3.970 3.992 0.451 - 6CAP H87 196 4.065 4.131 0.501 - 6CAP H88 197 3.901 4.125 0.540 - 4.35493 4.35493 4.35493 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234000.0 - 197 - 1TET C1 1 4.008 2.518 -0.165 - 1TET O1 2 3.894 2.527 -0.214 - 1TET C2 3 4.054 2.632 -0.076 - 1TET C3 4 4.169 2.616 0.002 - 1TET C4 5 4.213 2.725 0.080 - 1TET C5 6 4.152 2.846 0.078 - 1TET C6 7 4.199 2.963 0.158 - 1TET C7 8 4.119 3.046 0.240 - 1TET C8 9 4.174 3.152 0.312 - 1TET C9 10 4.306 3.183 0.300 - 1TET O2 11 4.349 3.295 0.364 - 1TET C10 12 4.458 3.286 0.458 - 1TET C11 13 4.385 3.108 0.216 - 1TET C12 14 4.337 2.997 0.141 - 1TET C13 15 3.978 3.023 0.273 - 1TET C14 16 3.935 2.897 0.319 - 1TET C15 17 3.806 2.879 0.361 - 1TET C16 18 3.715 2.986 0.353 - 1TET C17 19 3.751 3.109 0.301 - 1TET C18 20 3.879 3.131 0.259 - 1TET C19 21 3.650 3.218 0.297 - 1TET N1 22 3.636 3.283 0.173 - 1TET C20 23 3.687 3.323 0.402 - 1TET C21 24 4.030 2.859 0.003 - 1TET C22 25 3.986 2.752 -0.076 - 1TET H1 26 4.227 2.525 0.008 - 1TET H2 27 4.301 2.706 0.140 - 1TET H3 28 4.112 3.213 0.376 - 1TET H4 29 4.462 3.380 0.514 - 1TET H5 30 4.552 3.256 0.410 - 1TET H6 31 4.442 3.207 0.530 - 1TET H7 32 4.491 3.131 0.212 - 1TET H8 33 4.399 2.939 0.073 - 1TET H9 34 4.012 2.821 0.334 - 1TET H10 35 3.783 2.783 0.407 - 1TET H11 36 3.615 2.984 0.396 - 1TET H12 37 3.912 3.221 0.209 - 1TET H13 38 3.549 3.180 0.315 - 1TET H14 39 3.699 3.362 0.158 - 1TET H15 40 3.621 3.410 0.397 - 1TET H16 41 3.787 3.364 0.391 - 1TET H17 42 3.686 3.280 0.502 - 1TET H18 43 3.967 2.947 -0.001 - 1TET H19 44 3.899 2.766 -0.140 - 2TET C23 45 3.542 3.260 0.073 - 2TET O3 46 3.458 3.179 0.109 - 2TET C24 47 3.558 3.315 -0.061 - 2TET C25 48 3.689 3.358 -0.110 - 2TET C26 49 3.704 3.397 -0.242 - 2TET C27 50 3.600 3.387 -0.338 - 2TET C28 51 3.609 3.441 -0.474 - 2TET C29 52 3.727 3.446 -0.554 - 2TET C30 53 3.712 3.512 -0.681 - 2TET C31 54 3.597 3.585 -0.725 - 2TET O4 55 3.594 3.633 -0.852 - 2TET C32 56 3.548 3.772 -0.860 - 2TET C33 57 3.485 3.566 -0.649 - 2TET C34 58 3.491 3.503 -0.521 - 2TET C35 59 3.855 3.383 -0.528 - 2TET C36 60 3.859 3.248 -0.491 - 2TET C37 61 3.984 3.186 -0.471 - 2TET C38 62 4.104 3.248 -0.486 - 2TET C39 63 4.105 3.379 -0.527 - 2TET C40 64 3.983 3.448 -0.552 - 2TET C41 65 4.245 3.443 -0.538 - 2TET N2 66 4.248 3.548 -0.438 - 2TET C42 67 4.272 3.495 -0.679 - 2TET C43 68 3.481 3.334 -0.290 - 2TET C44 69 3.462 3.300 -0.158 - 2TET H20 70 3.774 3.357 -0.041 - 2TET H21 71 3.802 3.436 -0.268 - 2TET H22 72 3.804 3.520 -0.737 - 2TET H23 73 3.444 3.779 -0.827 - 2TET H24 74 3.558 3.803 -0.964 - 2TET H25 75 3.607 3.841 -0.800 - 2TET H26 76 3.387 3.602 -0.681 - 2TET H27 77 3.403 3.497 -0.458 - 2TET H28 78 3.769 3.188 -0.480 - 2TET H29 79 3.987 3.081 -0.443 - 2TET H30 80 4.193 3.190 -0.470 - 2TET H31 81 3.982 3.548 -0.592 - 2TET H32 82 4.321 3.369 -0.512 - 2TET H33 83 4.158 3.573 -0.396 - 2TET H34 84 4.183 3.530 -0.733 - 2TET H35 85 4.325 3.425 -0.746 - 2TET H36 86 4.338 3.581 -0.667 - 2TET H37 87 3.397 3.309 -0.354 - 2TET H38 88 3.367 3.256 -0.127 - 3TET C45 89 4.360 3.618 -0.399 - 3TET O5 90 4.472 3.596 -0.449 - 3TET C46 91 4.352 3.722 -0.292 - 3TET C47 92 4.474 3.767 -0.234 - 3TET C48 93 4.475 3.846 -0.123 - 3TET C49 94 4.353 3.886 -0.068 - 3TET C50 95 4.351 3.986 0.046 - 3TET C51 96 4.308 3.955 0.178 - 3TET C52 97 4.319 4.050 0.279 - 3TET C53 98 4.357 4.181 0.252 - 3TET O6 99 4.347 4.266 0.353 - 3TET C54 100 4.383 4.407 0.347 - 3TET C55 101 4.393 4.215 0.121 - 3TET C56 102 4.393 4.115 0.019 - 3TET C57 103 4.266 3.817 0.215 - 3TET C58 104 4.357 3.716 0.207 - 3TET C59 105 4.321 3.589 0.241 - 3TET C60 106 4.185 3.565 0.288 - 3TET C61 107 4.089 3.670 0.292 - 3TET C62 108 4.133 3.797 0.253 - 3TET C63 109 3.953 3.631 0.330 - 3TET N3 110 3.864 3.703 0.240 - 3TET C64 111 3.926 3.678 0.470 - 3TET C65 112 4.235 3.835 -0.120 - 3TET C66 113 4.233 3.754 -0.230 - 3TET H39 114 4.567 3.736 -0.280 - 3TET H40 115 4.569 3.879 -0.082 - 3TET H41 116 4.282 4.018 0.376 - 3TET H42 117 4.295 4.456 0.302 - 3TET H43 118 4.470 4.426 0.284 - 3TET H44 119 4.405 4.445 0.447 - 3TET H45 120 4.423 4.315 0.094 - 3TET H46 121 4.432 4.143 -0.078 - 3TET H47 122 4.451 3.735 0.155 - 3TET H48 123 4.387 3.505 0.221 - 3TET H49 124 4.165 3.460 0.306 - 3TET H50 125 4.068 3.883 0.257 - 3TET H51 126 3.945 3.523 0.337 - 3TET H52 127 3.861 3.804 0.241 - 3TET H53 128 3.832 3.636 0.508 - 3TET H54 129 3.919 3.787 0.474 - 3TET H55 130 4.005 3.641 0.537 - 3TET H56 131 4.141 3.868 -0.077 - 3TET H57 132 4.140 3.709 -0.263 - 4TET C67 133 3.787 3.642 0.146 - 4TET O7 134 3.779 3.523 0.146 - 4TET C68 135 3.708 3.722 0.051 - 4TET C69 136 3.587 3.677 0.012 - 4TET C70 137 3.501 3.750 -0.074 - 4TET C71 138 3.551 3.873 -0.131 - 4TET C72 139 3.470 3.955 -0.222 - 4TET C73 140 3.447 4.095 -0.206 - 4TET C74 141 3.354 4.158 -0.295 - 4TET C75 142 3.298 4.091 -0.400 - 4TET O8 143 3.205 4.140 -0.490 - 4TET C76 144 3.170 4.282 -0.480 - 4TET C77 145 3.332 3.960 -0.420 - 4TET C78 146 3.412 3.890 -0.332 - 4TET C79 147 3.500 4.172 -0.101 - 4TET C80 148 3.574 4.290 -0.126 - 4TET C81 149 3.624 4.371 -0.015 - 4TET C82 150 3.596 4.336 0.116 - 4TET C83 151 3.520 4.217 0.145 - 4TET C84 152 3.481 4.138 0.032 - 4TET C85 153 3.496 4.182 0.291 - 4TET N4 154 3.599 4.088 0.333 - 4TET C86 155 3.364 4.115 0.316 - 4TET C87 156 3.682 3.912 -0.093 - 4TET C88 157 3.752 3.844 0.001 - 4TET H58 158 3.562 3.574 0.040 - 4TET H59 159 3.402 3.716 -0.104 - 4TET H60 160 3.338 4.265 -0.284 - 4TET H61 161 3.081 4.304 -0.539 - 4TET H62 162 3.252 4.339 -0.524 - 4TET H63 163 3.151 4.325 -0.381 - 4TET H64 164 3.286 3.909 -0.505 - 4TET H65 165 3.422 3.783 -0.351 - 4TET H66 166 3.585 4.313 -0.231 - 4TET H67 167 3.679 4.463 -0.031 - 4TET H68 168 3.625 4.402 0.197 - 4TET H69 169 3.425 4.049 0.058 - 4TET H70 170 3.504 4.271 0.354 - 4TET H71 171 3.582 3.990 0.311 - 4TET H72 172 3.338 4.110 0.422 - 4TET H73 173 3.363 4.015 0.273 - 4TET H74 174 3.293 4.180 0.265 - 4TET H75 175 3.720 4.010 -0.122 - 4TET H76 176 3.841 3.894 0.040 - 5CAP C89 177 4.049 2.309 -0.276 - 5CAP O9 178 4.097 2.415 -0.187 - 5CAP H77 179 4.125 2.234 -0.294 - 5CAP H78 180 4.019 2.352 -0.372 - 5CAP H79 181 3.961 2.266 -0.228 - 6CAP C90 182 3.949 4.407 0.343 - 6CAP C91 183 3.925 4.260 0.321 - 6CAP C92 184 4.003 4.194 0.438 - 6CAP C93 185 3.992 4.216 0.184 - 6CAP O10 186 3.783 4.233 0.340 - 6CAP C94 187 3.734 4.114 0.323 - 6CAP O11 188 3.794 4.008 0.291 - 6CAP H80 189 3.922 4.443 0.443 - 6CAP H81 190 3.895 4.466 0.270 - 6CAP H82 191 4.055 4.429 0.327 - 6CAP H83 192 3.986 4.085 0.442 - 6CAP H84 193 3.986 4.235 0.537 - 6CAP H85 194 4.112 4.200 0.423 - 6CAP H86 195 4.014 4.109 0.183 - 6CAP H87 196 3.927 4.241 0.101 - 6CAP H88 197 4.085 4.268 0.159 - 4.37001 4.37001 4.37001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 242000.0 - 197 - 1TET C1 1 4.020 3.232 0.661 - 1TET O1 2 4.046 3.350 0.689 - 1TET C2 3 4.076 3.171 0.540 - 1TET C3 4 4.053 3.035 0.506 - 1TET C4 5 4.121 2.972 0.404 - 1TET C5 6 4.221 3.035 0.327 - 1TET C6 7 4.270 2.986 0.192 - 1TET C7 8 4.193 2.913 0.098 - 1TET C8 9 4.260 2.870 -0.019 - 1TET C9 10 4.392 2.907 -0.046 - 1TET O2 11 4.455 2.890 -0.163 - 1TET C10 12 4.376 2.945 -0.273 - 1TET C11 13 4.462 2.978 0.046 - 1TET C12 14 4.406 3.016 0.169 - 1TET C13 15 4.052 2.877 0.110 - 1TET C14 16 4.002 2.741 0.102 - 1TET C15 17 3.865 2.714 0.123 - 1TET C16 18 3.778 2.825 0.154 - 1TET C17 19 3.820 2.958 0.155 - 1TET C18 20 3.957 2.972 0.136 - 1TET C19 21 3.723 3.077 0.169 - 1TET N1 22 3.724 3.147 0.045 - 1TET C20 23 3.773 3.168 0.288 - 1TET C21 24 4.247 3.172 0.364 - 1TET C22 25 4.180 3.236 0.467 - 1TET H1 26 3.983 2.974 0.562 - 1TET H2 27 4.096 2.870 0.378 - 1TET H3 28 4.197 2.823 -0.094 - 1TET H4 29 4.445 2.990 -0.345 - 1TET H5 30 4.308 3.024 -0.241 - 1TET H6 31 4.318 2.870 -0.329 - 1TET H7 32 4.562 3.019 0.030 - 1TET H8 33 4.462 3.075 0.241 - 1TET H9 34 4.069 2.657 0.084 - 1TET H10 35 3.827 2.612 0.118 - 1TET H11 36 3.677 2.788 0.164 - 1TET H12 37 3.997 3.072 0.148 - 1TET H13 38 3.622 3.041 0.190 - 1TET H14 39 3.753 3.244 0.051 - 1TET H15 40 3.693 3.237 0.314 - 1TET H16 41 3.863 3.225 0.261 - 1TET H17 42 3.806 3.102 0.368 - 1TET H18 43 4.318 3.230 0.305 - 1TET H19 44 4.215 3.336 0.493 - 2TET C23 45 3.631 3.123 -0.057 - 2TET O3 46 3.551 3.029 -0.040 - 2TET C24 47 3.624 3.211 -0.168 - 2TET C25 48 3.724 3.302 -0.202 - 2TET C26 49 3.711 3.387 -0.311 - 2TET C27 50 3.594 3.383 -0.392 - 2TET C28 51 3.564 3.480 -0.509 - 2TET C29 52 3.661 3.536 -0.602 - 2TET C30 53 3.621 3.636 -0.697 - 2TET C31 54 3.484 3.668 -0.709 - 2TET O4 55 3.462 3.759 -0.816 - 2TET C32 56 3.326 3.784 -0.860 - 2TET C33 57 3.395 3.613 -0.620 - 2TET C34 58 3.431 3.521 -0.524 - 2TET C35 59 3.800 3.499 -0.611 - 2TET C36 60 3.831 3.362 -0.631 - 2TET C37 61 3.970 3.339 -0.653 - 2TET C38 62 4.072 3.439 -0.651 - 2TET C39 63 4.038 3.573 -0.617 - 2TET C40 64 3.905 3.599 -0.600 - 2TET C41 65 4.139 3.685 -0.611 - 2TET N2 66 4.146 3.746 -0.478 - 2TET C42 67 4.108 3.798 -0.713 - 2TET C43 68 3.493 3.286 -0.356 - 2TET C44 69 3.511 3.198 -0.251 - 2TET H20 70 3.815 3.307 -0.144 - 2TET H21 71 3.790 3.452 -0.344 - 2TET H22 72 3.697 3.673 -0.764 - 2TET H23 73 3.317 3.793 -0.969 - 2TET H24 74 3.292 3.870 -0.804 - 2TET H25 75 3.259 3.700 -0.842 - 2TET H26 76 3.293 3.649 -0.624 - 2TET H27 77 3.359 3.478 -0.454 - 2TET H28 78 3.756 3.285 -0.646 - 2TET H29 79 4.006 3.238 -0.675 - 2TET H30 80 4.176 3.416 -0.673 - 2TET H31 81 3.877 3.704 -0.588 - 2TET H32 82 4.235 3.634 -0.628 - 2TET H33 83 4.072 3.730 -0.409 - 2TET H34 84 4.186 3.874 -0.706 - 2TET H35 85 4.009 3.844 -0.700 - 2TET H36 86 4.115 3.754 -0.812 - 2TET H37 87 3.401 3.269 -0.412 - 2TET H38 88 3.444 3.115 -0.234 - 3TET C45 89 4.262 3.805 -0.425 - 3TET O5 90 4.355 3.822 -0.499 - 3TET C46 91 4.271 3.850 -0.282 - 3TET C47 92 4.157 3.852 -0.198 - 3TET C48 93 4.168 3.888 -0.066 - 3TET C49 94 4.287 3.937 -0.009 - 3TET C50 95 4.303 3.978 0.131 - 3TET C51 96 4.274 3.888 0.237 - 3TET C52 97 4.281 3.943 0.370 - 3TET C53 98 4.310 4.079 0.395 - 3TET O6 99 4.310 4.134 0.523 - 3TET C54 100 4.288 4.054 0.641 - 3TET C55 101 4.338 4.162 0.289 - 3TET C56 102 4.341 4.112 0.160 - 3TET C57 103 4.240 3.747 0.219 - 3TET C58 104 4.324 3.663 0.151 - 3TET C59 105 4.291 3.535 0.134 - 3TET C60 106 4.167 3.483 0.180 - 3TET C61 107 4.076 3.569 0.242 - 3TET C62 108 4.119 3.700 0.258 - 3TET C63 109 3.941 3.531 0.288 - 3TET N3 110 3.847 3.604 0.211 - 3TET C64 111 3.918 3.558 0.436 - 3TET C65 112 4.398 3.943 -0.099 - 3TET C66 113 4.394 3.897 -0.231 - 3TET H39 114 4.064 3.806 -0.232 - 3TET H40 115 4.076 3.886 -0.008 - 3TET H41 116 4.260 3.873 0.449 - 3TET H42 117 4.194 3.999 0.638 - 3TET H43 118 4.288 4.125 0.724 - 3TET H44 119 4.372 3.988 0.666 - 3TET H45 120 4.362 4.267 0.301 - 3TET H46 121 4.354 4.173 0.070 - 3TET H47 122 4.418 3.698 0.111 - 3TET H48 123 4.363 3.462 0.098 - 3TET H49 124 4.145 3.378 0.171 - 3TET H50 125 4.052 3.779 0.294 - 3TET H51 126 3.922 3.427 0.263 - 3TET H52 127 3.848 3.705 0.229 - 3TET H53 128 3.998 3.518 0.498 - 3TET H54 129 3.822 3.511 0.463 - 3TET H55 130 3.922 3.665 0.459 - 3TET H56 131 4.497 3.967 -0.061 - 3TET H57 132 4.485 3.893 -0.289 - 4TET C67 133 3.767 3.557 0.105 - 4TET O7 134 3.758 3.437 0.086 - 4TET C68 135 3.734 3.655 -0.004 - 4TET C69 136 3.809 3.772 -0.017 - 4TET C70 137 3.783 3.860 -0.125 - 4TET C71 138 3.670 3.831 -0.206 - 4TET C72 139 3.640 3.933 -0.316 - 4TET C73 140 3.607 4.071 -0.287 - 4TET C74 141 3.592 4.149 -0.400 - 4TET C75 142 3.578 4.103 -0.531 - 4TET O8 143 3.553 4.199 -0.631 - 4TET C76 144 3.487 4.150 -0.748 - 4TET C77 145 3.612 3.968 -0.557 - 4TET C78 146 3.635 3.883 -0.449 - 4TET C79 147 3.604 4.133 -0.154 - 4TET C80 148 3.641 4.265 -0.135 - 4TET C81 149 3.635 4.325 -0.013 - 4TET C82 150 3.588 4.255 0.096 - 4TET C83 151 3.551 4.119 0.090 - 4TET C84 152 3.550 4.065 -0.040 - 4TET C85 153 3.499 4.037 0.208 - 4TET N4 154 3.601 3.940 0.233 - 4TET C86 155 3.365 3.973 0.188 - 4TET C87 156 3.589 3.723 -0.195 - 4TET C88 157 3.622 3.633 -0.093 - 4TET H58 158 3.895 3.794 0.044 - 4TET H59 159 3.837 3.952 -0.134 - 4TET H60 160 3.593 4.258 -0.394 - 4TET H61 161 3.557 4.112 -0.824 - 4TET H62 162 3.433 4.228 -0.801 - 4TET H63 163 3.416 4.071 -0.725 - 4TET H64 164 3.614 3.935 -0.660 - 4TET H65 165 3.659 3.778 -0.460 - 4TET H66 166 3.680 4.320 -0.220 - 4TET H67 167 3.663 4.430 -0.007 - 4TET H68 168 3.589 4.294 0.197 - 4TET H69 169 3.507 3.966 -0.047 - 4TET H70 170 3.496 4.108 0.292 - 4TET H71 171 3.611 3.867 0.161 - 4TET H72 172 3.372 3.910 0.098 - 4TET H73 173 3.286 4.049 0.176 - 4TET H74 174 3.339 3.911 0.273 - 4TET H75 175 3.506 3.711 -0.264 - 4TET H76 176 3.565 3.542 -0.082 - 5CAP C89 177 3.841 3.211 0.820 - 5CAP O9 178 3.937 3.147 0.738 - 5CAP H77 179 3.896 3.280 0.886 - 5CAP H78 180 3.782 3.144 0.883 - 5CAP H79 181 3.771 3.266 0.757 - 6CAP C90 182 3.917 4.040 0.535 - 6CAP C91 183 3.852 4.132 0.427 - 6CAP C92 184 3.957 4.140 0.312 - 6CAP C93 185 3.832 4.266 0.480 - 6CAP O10 186 3.724 4.080 0.378 - 6CAP C94 187 3.715 3.972 0.308 - 6CAP O11 188 3.801 3.887 0.292 - 6CAP H80 189 3.847 4.037 0.619 - 6CAP H81 190 4.004 4.096 0.569 - 6CAP H82 191 3.945 3.936 0.513 - 6CAP H83 192 3.900 4.150 0.219 - 6CAP H84 193 4.021 4.052 0.305 - 6CAP H85 194 4.020 4.229 0.323 - 6CAP H86 195 3.819 4.333 0.394 - 6CAP H87 196 3.738 4.271 0.536 - 6CAP H88 197 3.919 4.310 0.531 - 4.33970 4.33970 4.33970 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 246000.0 - 197 - 1TET C1 1 4.423 2.902 -0.214 - 1TET O1 2 4.357 2.914 -0.320 - 1TET C2 3 4.359 2.946 -0.084 - 1TET C3 4 4.244 3.031 -0.088 - 1TET C4 5 4.176 3.074 0.027 - 1TET C5 6 4.239 3.053 0.151 - 1TET C6 7 4.173 3.095 0.281 - 1TET C7 8 4.031 3.090 0.299 - 1TET C8 9 3.978 3.146 0.420 - 1TET C9 10 4.054 3.214 0.511 - 1TET O2 11 4.016 3.279 0.629 - 1TET C10 12 3.878 3.294 0.657 - 1TET C11 13 4.191 3.210 0.494 - 1TET C12 14 4.252 3.150 0.379 - 1TET C13 15 3.938 3.019 0.209 - 1TET C14 16 3.963 2.883 0.167 - 1TET C15 17 3.866 2.820 0.077 - 1TET C16 18 3.749 2.888 0.041 - 1TET C17 19 3.724 3.020 0.082 - 1TET C18 20 3.819 3.079 0.173 - 1TET C19 21 3.596 3.097 0.055 - 1TET N1 22 3.627 3.215 -0.029 - 1TET C20 23 3.516 3.129 0.178 - 1TET C21 24 4.365 2.982 0.154 - 1TET C22 25 4.421 2.930 0.040 - 1TET H1 26 4.196 3.059 -0.180 - 1TET H2 27 4.076 3.116 0.016 - 1TET H3 28 3.870 3.141 0.434 - 1TET H4 29 3.836 3.198 0.690 - 1TET H5 30 3.816 3.340 0.580 - 1TET H6 31 3.875 3.356 0.748 - 1TET H7 32 4.265 3.249 0.562 - 1TET H8 33 4.359 3.162 0.368 - 1TET H9 34 4.050 2.825 0.197 - 1TET H10 35 3.881 2.718 0.047 - 1TET H11 36 3.676 2.841 -0.023 - 1TET H12 37 3.793 3.174 0.218 - 1TET H13 38 3.525 3.030 0.004 - 1TET H14 39 3.726 3.239 -0.033 - 1TET H15 40 3.487 3.036 0.228 - 1TET H16 41 3.423 3.179 0.149 - 1TET H17 42 3.569 3.197 0.247 - 1TET H18 43 4.414 2.962 0.248 - 1TET H19 44 4.520 2.883 0.041 - 2TET C23 45 3.540 3.273 -0.123 - 2TET O3 46 3.432 3.212 -0.125 - 2TET C24 47 3.581 3.376 -0.222 - 2TET C25 48 3.700 3.449 -0.216 - 2TET C26 49 3.729 3.539 -0.321 - 2TET C27 50 3.642 3.568 -0.426 - 2TET C28 51 3.663 3.668 -0.535 - 2TET C29 52 3.779 3.670 -0.612 - 2TET C30 53 3.798 3.775 -0.705 - 2TET C31 54 3.697 3.872 -0.735 - 2TET O4 55 3.723 3.969 -0.829 - 2TET C32 56 3.765 4.094 -0.778 - 2TET C33 57 3.582 3.869 -0.659 - 2TET C34 58 3.565 3.769 -0.559 - 2TET C35 59 3.896 3.576 -0.596 - 2TET C36 60 3.872 3.441 -0.591 - 2TET C37 61 3.977 3.353 -0.587 - 2TET C38 62 4.107 3.401 -0.569 - 2TET C39 63 4.132 3.540 -0.565 - 2TET C40 64 4.023 3.628 -0.588 - 2TET C41 65 4.278 3.581 -0.542 - 2TET N2 66 4.289 3.655 -0.418 - 2TET C42 67 4.322 3.690 -0.649 - 2TET C43 68 3.515 3.496 -0.424 - 2TET C44 69 3.490 3.404 -0.327 - 2TET H20 70 3.769 3.439 -0.133 - 2TET H21 71 3.829 3.580 -0.321 - 2TET H22 72 3.887 3.779 -0.768 - 2TET H23 73 3.677 4.155 -0.760 - 2TET H24 74 3.811 4.144 -0.864 - 2TET H25 75 3.828 4.092 -0.690 - 2TET H26 76 3.507 3.943 -0.686 - 2TET H27 77 3.472 3.756 -0.505 - 2TET H28 78 3.772 3.401 -0.593 - 2TET H29 79 3.955 3.247 -0.591 - 2TET H30 80 4.193 3.335 -0.577 - 2TET H31 81 4.044 3.734 -0.589 - 2TET H32 82 4.350 3.500 -0.553 - 2TET H33 83 4.203 3.679 -0.369 - 2TET H34 84 4.269 3.786 -0.641 - 2TET H35 85 4.309 3.648 -0.749 - 2TET H36 86 4.430 3.707 -0.637 - 2TET H37 87 3.452 3.520 -0.509 - 2TET H38 88 3.397 3.348 -0.334 - 3TET C45 89 4.402 3.666 -0.343 - 3TET O5 90 4.508 3.624 -0.392 - 3TET C46 91 4.402 3.737 -0.213 - 3TET C47 92 4.282 3.778 -0.154 - 3TET C48 93 4.280 3.849 -0.032 - 3TET C49 94 4.395 3.881 0.031 - 3TET C50 95 4.387 3.951 0.162 - 3TET C51 96 4.315 3.895 0.273 - 3TET C52 97 4.305 3.977 0.389 - 3TET C53 98 4.357 4.106 0.402 - 3TET O6 99 4.338 4.175 0.523 - 3TET C54 100 4.347 4.317 0.517 - 3TET C55 101 4.428 4.158 0.295 - 3TET C56 102 4.450 4.078 0.181 - 3TET C57 103 4.256 3.762 0.273 - 3TET C58 104 4.344 3.657 0.242 - 3TET C59 105 4.293 3.522 0.243 - 3TET C60 106 4.161 3.496 0.282 - 3TET C61 107 4.079 3.601 0.330 - 3TET C62 108 4.129 3.733 0.325 - 3TET C63 109 3.948 3.561 0.388 - 3TET N3 110 3.850 3.612 0.285 - 3TET C64 111 3.917 3.639 0.521 - 3TET C65 112 4.518 3.847 -0.029 - 3TET C66 113 4.518 3.778 -0.149 - 3TET H39 114 4.184 3.749 -0.193 - 3TET H40 115 4.183 3.871 0.011 - 3TET H41 116 4.270 3.920 0.475 - 3TET H42 117 4.298 4.362 0.430 - 3TET H43 118 4.453 4.343 0.518 - 3TET H44 119 4.295 4.354 0.604 - 3TET H45 120 4.480 4.252 0.284 - 3TET H46 121 4.511 4.116 0.099 - 3TET H47 122 4.450 3.666 0.221 - 3TET H48 123 4.364 3.441 0.229 - 3TET H49 124 4.118 3.395 0.281 - 3TET H50 125 4.064 3.806 0.375 - 3TET H51 126 3.937 3.456 0.416 - 3TET H52 127 3.855 3.708 0.252 - 3TET H53 128 3.889 3.743 0.500 - 3TET H54 129 4.001 3.637 0.590 - 3TET H55 130 3.833 3.593 0.575 - 3TET H56 131 4.610 3.875 0.023 - 3TET H57 132 4.611 3.763 -0.202 - 4TET C67 133 3.746 3.530 0.248 - 4TET O7 134 3.746 3.416 0.286 - 4TET C68 135 3.640 3.576 0.157 - 4TET C69 136 3.517 3.522 0.153 - 4TET C70 137 3.415 3.578 0.065 - 4TET C71 138 3.447 3.675 -0.029 - 4TET C72 139 3.343 3.724 -0.129 - 4TET C73 140 3.334 3.857 -0.166 - 4TET C74 141 3.246 3.889 -0.271 - 4TET C75 142 3.183 3.797 -0.357 - 4TET O8 143 3.126 3.848 -0.471 - 4TET C76 144 3.043 3.758 -0.552 - 4TET C77 145 3.184 3.668 -0.308 - 4TET C78 146 3.268 3.630 -0.199 - 4TET C79 147 3.400 3.968 -0.102 - 4TET C80 148 3.452 4.070 -0.181 - 4TET C81 149 3.518 4.179 -0.121 - 4TET C82 150 3.532 4.183 0.021 - 4TET C83 151 3.477 4.081 0.101 - 4TET C84 152 3.411 3.971 0.038 - 4TET C85 153 3.499 4.076 0.251 - 4TET N4 154 3.600 3.976 0.275 - 4TET C86 155 3.372 4.036 0.332 - 4TET C87 156 3.580 3.720 -0.032 - 4TET C88 157 3.669 3.674 0.060 - 4TET H58 158 3.490 3.440 0.221 - 4TET H59 159 3.319 3.528 0.067 - 4TET H60 160 3.238 3.995 -0.296 - 4TET H61 161 2.972 3.818 -0.612 - 4TET H62 162 2.991 3.683 -0.493 - 4TET H63 163 3.115 3.707 -0.615 - 4TET H64 164 3.131 3.595 -0.368 - 4TET H65 165 3.274 3.525 -0.172 - 4TET H66 166 3.447 4.055 -0.287 - 4TET H67 167 3.568 4.247 -0.189 - 4TET H68 168 3.588 4.265 0.062 - 4TET H69 169 3.374 3.887 0.096 - 4TET H70 170 3.541 4.171 0.284 - 4TET H71 171 3.581 3.882 0.311 - 4TET H72 172 3.403 3.992 0.427 - 4TET H73 173 3.306 3.966 0.281 - 4TET H74 174 3.319 4.131 0.349 - 4TET H75 175 3.619 3.787 -0.109 - 4TET H76 176 3.772 3.705 0.060 - 5CAP C89 177 4.610 2.802 -0.327 - 5CAP O9 178 4.539 2.835 -0.205 - 5CAP H77 179 4.563 2.841 -0.417 - 5CAP H78 180 4.627 2.694 -0.333 - 5CAP H79 181 4.708 2.851 -0.332 - 6CAP C90 182 3.976 4.060 0.118 - 6CAP C91 183 3.921 4.151 0.229 - 6CAP C92 184 3.930 4.293 0.183 - 6CAP C93 185 4.001 4.129 0.362 - 6CAP O10 186 3.782 4.127 0.257 - 6CAP C94 187 3.736 4.005 0.284 - 6CAP O11 188 3.800 3.903 0.316 - 6CAP H80 189 4.016 3.965 0.157 - 6CAP H81 190 4.064 4.116 0.086 - 6CAP H82 191 3.909 4.041 0.034 - 6CAP H83 192 4.032 4.322 0.159 - 6CAP H84 193 3.884 4.359 0.258 - 6CAP H85 194 3.874 4.297 0.090 - 6CAP H86 195 3.944 4.171 0.445 - 6CAP H87 196 4.014 4.024 0.387 - 6CAP H88 197 4.096 4.184 0.353 - 4.37083 4.37083 4.37083 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 250000.0 - 197 - 1TET C1 1 4.173 3.023 0.862 - 1TET O1 2 4.073 3.002 0.927 - 1TET C2 3 4.176 2.979 0.720 - 1TET C3 4 4.307 2.974 0.664 - 1TET C4 5 4.327 2.942 0.528 - 1TET C5 6 4.214 2.913 0.449 - 1TET C6 7 4.237 2.850 0.315 - 1TET C7 8 4.168 2.888 0.207 - 1TET C8 9 4.200 2.822 0.087 - 1TET C9 10 4.301 2.723 0.079 - 1TET O2 11 4.322 2.668 -0.042 - 1TET C10 12 4.458 2.634 -0.074 - 1TET C11 13 4.364 2.687 0.196 - 1TET C12 14 4.332 2.753 0.316 - 1TET C13 15 4.058 2.984 0.202 - 1TET C14 16 4.063 3.106 0.270 - 1TET C15 17 3.952 3.196 0.262 - 1TET C16 18 3.845 3.166 0.177 - 1TET C17 19 3.838 3.047 0.107 - 1TET C18 20 3.947 2.957 0.118 - 1TET C19 21 3.719 3.016 0.023 - 1TET N1 22 3.699 3.127 -0.077 - 1TET C20 23 3.595 2.981 0.099 - 1TET C21 24 4.083 2.920 0.508 - 1TET C22 25 4.061 2.955 0.644 - 1TET H1 26 4.392 2.994 0.729 - 1TET H2 27 4.423 2.932 0.479 - 1TET H3 28 4.150 2.852 -0.004 - 1TET H4 29 4.530 2.715 -0.053 - 1TET H5 30 4.470 2.608 -0.180 - 1TET H6 31 4.493 2.546 -0.019 - 1TET H7 32 4.434 2.605 0.191 - 1TET H8 33 4.385 2.719 0.404 - 1TET H9 34 4.150 3.139 0.324 - 1TET H10 35 3.952 3.284 0.325 - 1TET H11 36 3.764 3.238 0.171 - 1TET H12 37 3.934 2.862 0.068 - 1TET H13 38 3.746 2.924 -0.029 - 1TET H14 39 3.713 3.220 -0.035 - 1TET H15 40 3.568 3.061 0.169 - 1TET H16 41 3.609 2.895 0.165 - 1TET H17 42 3.515 2.957 0.029 - 1TET H18 43 4.000 2.885 0.449 - 1TET H19 44 3.962 2.970 0.688 - 2TET C23 45 3.648 3.110 -0.201 - 2TET O3 46 3.604 3.003 -0.231 - 2TET C24 47 3.625 3.217 -0.304 - 2TET C25 48 3.659 3.349 -0.280 - 2TET C26 49 3.649 3.447 -0.381 - 2TET C27 50 3.594 3.416 -0.499 - 2TET C28 51 3.570 3.509 -0.605 - 2TET C29 52 3.673 3.566 -0.685 - 2TET C30 53 3.636 3.676 -0.768 - 2TET C31 54 3.504 3.720 -0.777 - 2TET O4 55 3.469 3.827 -0.859 - 2TET C32 56 3.570 3.888 -0.933 - 2TET C33 57 3.402 3.647 -0.711 - 2TET C34 58 3.435 3.544 -0.621 - 2TET C35 59 3.818 3.524 -0.676 - 2TET C36 60 3.867 3.387 -0.673 - 2TET C37 61 4.000 3.363 -0.668 - 2TET C38 62 4.096 3.465 -0.667 - 2TET C39 63 4.056 3.602 -0.670 - 2TET C40 64 3.915 3.629 -0.677 - 2TET C41 65 4.165 3.712 -0.666 - 2TET N2 66 4.175 3.757 -0.529 - 2TET C42 67 4.138 3.832 -0.760 - 2TET C43 68 3.553 3.291 -0.527 - 2TET C44 69 3.570 3.190 -0.436 - 2TET H20 70 3.704 3.379 -0.186 - 2TET H21 71 3.698 3.543 -0.359 - 2TET H22 72 3.714 3.734 -0.817 - 2TET H23 73 3.523 3.969 -0.990 - 2TET H24 74 3.621 3.824 -1.007 - 2TET H25 75 3.641 3.930 -0.861 - 2TET H26 76 3.300 3.676 -0.730 - 2TET H27 77 3.361 3.500 -0.555 - 2TET H28 78 3.787 3.315 -0.670 - 2TET H29 79 4.035 3.260 -0.666 - 2TET H30 80 4.203 3.449 -0.667 - 2TET H31 81 3.893 3.735 -0.689 - 2TET H32 82 4.261 3.677 -0.707 - 2TET H33 83 4.094 3.758 -0.466 - 2TET H34 84 4.051 3.890 -0.730 - 2TET H35 85 4.118 3.799 -0.863 - 2TET H36 86 4.219 3.905 -0.757 - 2TET H37 87 3.512 3.266 -0.624 - 2TET H38 88 3.540 3.089 -0.466 - 3TET C45 89 4.289 3.790 -0.465 - 3TET O5 90 4.393 3.794 -0.534 - 3TET C46 91 4.295 3.830 -0.322 - 3TET C47 92 4.415 3.856 -0.258 - 3TET C48 93 4.419 3.884 -0.120 - 3TET C49 94 4.305 3.895 -0.046 - 3TET C50 95 4.315 3.929 0.102 - 3TET C51 96 4.259 3.845 0.197 - 3TET C52 97 4.273 3.879 0.333 - 3TET C53 98 4.336 3.999 0.379 - 3TET O6 99 4.324 4.033 0.515 - 3TET C54 100 4.301 4.169 0.545 - 3TET C55 101 4.382 4.085 0.276 - 3TET C56 102 4.378 4.044 0.143 - 3TET C57 103 4.194 3.716 0.155 - 3TET C58 104 4.255 3.629 0.069 - 3TET C59 105 4.193 3.511 0.041 - 3TET C60 106 4.074 3.474 0.097 - 3TET C61 107 4.008 3.564 0.189 - 3TET C62 108 4.064 3.687 0.209 - 3TET C63 109 3.867 3.539 0.239 - 3TET N3 110 3.783 3.628 0.167 - 3TET C64 111 3.842 3.569 0.388 - 3TET C65 112 4.183 3.870 -0.109 - 3TET C66 113 4.176 3.841 -0.245 - 3TET H39 114 4.507 3.837 -0.312 - 3TET H40 115 4.514 3.887 -0.067 - 3TET H41 116 4.228 3.811 0.406 - 3TET H42 117 4.265 4.232 0.463 - 3TET H43 118 4.394 4.215 0.578 - 3TET H44 119 4.225 4.165 0.623 - 3TET H45 120 4.429 4.181 0.295 - 3TET H46 121 4.422 4.104 0.065 - 3TET H47 122 4.348 3.656 0.018 - 3TET H48 123 4.241 3.445 -0.030 - 3TET H49 124 4.031 3.377 0.075 - 3TET H50 125 4.005 3.762 0.262 - 3TET H51 126 3.852 3.436 0.209 - 3TET H52 127 3.794 3.727 0.187 - 3TET H53 128 3.843 3.676 0.410 - 3TET H54 129 3.926 3.521 0.438 - 3TET H55 130 3.745 3.535 0.424 - 3TET H56 131 4.091 3.870 -0.050 - 3TET H57 132 4.081 3.831 -0.294 - 4TET C67 133 3.712 3.595 0.053 - 4TET O7 134 3.680 3.478 0.041 - 4TET C68 135 3.670 3.696 -0.041 - 4TET C69 136 3.551 3.679 -0.112 - 4TET C70 137 3.509 3.772 -0.205 - 4TET C71 138 3.586 3.889 -0.224 - 4TET C72 139 3.549 3.994 -0.329 - 4TET C73 140 3.545 4.136 -0.304 - 4TET C74 141 3.510 4.220 -0.411 - 4TET C75 142 3.479 4.171 -0.536 - 4TET O8 143 3.455 4.254 -0.640 - 4TET C76 144 3.366 4.362 -0.616 - 4TET C77 145 3.475 4.035 -0.554 - 4TET C78 146 3.511 3.946 -0.455 - 4TET C79 147 3.565 4.195 -0.169 - 4TET C80 148 3.671 4.290 -0.157 - 4TET C81 149 3.702 4.346 -0.029 - 4TET C82 150 3.639 4.302 0.086 - 4TET C83 151 3.545 4.196 0.071 - 4TET C84 152 3.516 4.140 -0.056 - 4TET C85 153 3.500 4.121 0.198 - 4TET N4 154 3.596 4.024 0.203 - 4TET C86 155 3.351 4.074 0.202 - 4TET C87 156 3.699 3.905 -0.142 - 4TET C88 157 3.745 3.815 -0.052 - 4TET H58 158 3.497 3.585 -0.099 - 4TET H59 159 3.421 3.757 -0.266 - 4TET H60 160 3.501 4.328 -0.398 - 4TET H61 161 3.306 4.377 -0.706 - 4TET H62 162 3.414 4.459 -0.599 - 4TET H63 163 3.301 4.343 -0.530 - 4TET H64 164 3.456 4.003 -0.656 - 4TET H65 165 3.521 3.841 -0.482 - 4TET H66 166 3.741 4.320 -0.234 - 4TET H67 167 3.782 4.416 -0.013 - 4TET H68 168 3.679 4.336 0.182 - 4TET H69 169 3.441 4.063 -0.068 - 4TET H70 170 3.508 4.199 0.276 - 4TET H71 171 3.574 3.938 0.153 - 4TET H72 172 3.336 3.984 0.263 - 4TET H73 173 3.317 4.052 0.101 - 4TET H74 174 3.285 4.154 0.237 - 4TET H75 175 3.761 3.991 -0.160 - 4TET H76 176 3.842 3.819 -0.003 - 5CAP C89 177 4.295 3.077 1.055 - 5CAP O9 178 4.280 3.084 0.913 - 5CAP H77 179 4.385 3.130 1.088 - 5CAP H78 180 4.288 2.977 1.101 - 5CAP H79 181 4.210 3.132 1.098 - 6CAP C90 182 3.729 4.053 0.574 - 6CAP C91 183 3.813 4.131 0.478 - 6CAP C92 184 3.952 4.070 0.470 - 6CAP C93 185 3.823 4.279 0.519 - 6CAP O10 186 3.746 4.129 0.350 - 6CAP C94 187 3.713 4.019 0.275 - 6CAP O11 188 3.772 3.911 0.268 - 6CAP H80 189 3.708 3.953 0.536 - 6CAP H81 190 3.630 4.098 0.591 - 6CAP H82 191 3.784 4.055 0.669 - 6CAP H83 192 3.999 4.066 0.570 - 6CAP H84 193 4.016 4.131 0.406 - 6CAP H85 194 3.945 3.966 0.434 - 6CAP H86 195 3.864 4.286 0.622 - 6CAP H87 196 3.888 4.339 0.456 - 6CAP H88 197 3.724 4.323 0.524 - 4.35227 4.35227 4.35227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 256000.0 - 197 - 1TET C1 1 3.840 2.788 0.734 - 1TET O1 2 3.759 2.706 0.779 - 1TET C2 3 3.913 2.766 0.605 - 1TET C3 4 3.880 2.658 0.517 - 1TET C4 5 3.943 2.642 0.394 - 1TET C5 6 4.049 2.723 0.355 - 1TET C6 7 4.135 2.685 0.243 - 1TET C7 8 4.186 2.783 0.149 - 1TET C8 9 4.257 2.737 0.041 - 1TET C9 10 4.313 2.606 0.033 - 1TET O2 11 4.390 2.562 -0.068 - 1TET C10 12 4.447 2.661 -0.165 - 1TET C11 13 4.270 2.513 0.123 - 1TET C12 14 4.182 2.557 0.226 - 1TET C13 15 4.137 2.922 0.135 - 1TET C14 16 4.231 3.023 0.104 - 1TET C15 17 4.191 3.160 0.085 - 1TET C16 18 4.055 3.187 0.111 - 1TET C17 19 3.961 3.090 0.147 - 1TET C18 20 3.999 2.958 0.155 - 1TET C19 21 3.817 3.128 0.175 - 1TET N1 22 3.758 3.196 0.062 - 1TET C20 23 3.813 3.210 0.300 - 1TET C21 24 4.086 2.829 0.440 - 1TET C22 25 4.020 2.853 0.559 - 1TET H1 26 3.801 2.589 0.544 - 1TET H2 27 3.913 2.558 0.331 - 1TET H3 28 4.279 2.810 -0.035 - 1TET H4 29 4.516 2.738 -0.127 - 1TET H5 30 4.370 2.719 -0.218 - 1TET H6 31 4.500 2.600 -0.239 - 1TET H7 32 4.294 2.408 0.111 - 1TET H8 33 4.155 2.481 0.300 - 1TET H9 34 4.338 3.008 0.099 - 1TET H10 35 4.262 3.236 0.056 - 1TET H11 36 4.021 3.289 0.102 - 1TET H12 37 3.934 2.875 0.176 - 1TET H13 38 3.761 3.036 0.190 - 1TET H14 39 3.754 3.297 0.066 - 1TET H15 40 3.843 3.155 0.390 - 1TET H16 41 3.714 3.256 0.307 - 1TET H17 42 3.885 3.290 0.291 - 1TET H18 43 4.170 2.894 0.417 - 1TET H19 44 4.054 2.927 0.632 - 2TET C23 45 3.727 3.131 -0.052 - 2TET O3 46 3.729 3.012 -0.064 - 2TET C24 47 3.696 3.204 -0.174 - 2TET C25 48 3.620 3.151 -0.274 - 2TET C26 49 3.593 3.215 -0.387 - 2TET C27 50 3.654 3.342 -0.412 - 2TET C28 51 3.601 3.425 -0.520 - 2TET C29 52 3.691 3.503 -0.605 - 2TET C30 53 3.629 3.594 -0.697 - 2TET C31 54 3.492 3.615 -0.695 - 2TET O4 55 3.427 3.703 -0.778 - 2TET C32 56 3.505 3.765 -0.878 - 2TET C33 57 3.413 3.532 -0.619 - 2TET C34 58 3.461 3.441 -0.537 - 2TET C35 59 3.834 3.503 -0.601 - 2TET C36 60 3.899 3.386 -0.592 - 2TET C37 61 4.037 3.377 -0.590 - 2TET C38 62 4.116 3.489 -0.600 - 2TET C39 63 4.052 3.613 -0.622 - 2TET C40 64 3.915 3.623 -0.621 - 2TET C41 65 4.146 3.737 -0.637 - 2TET N2 66 4.155 3.811 -0.517 - 2TET C42 67 4.095 3.825 -0.762 - 2TET C43 68 3.737 3.404 -0.312 - 2TET C44 69 3.763 3.330 -0.196 - 2TET H20 70 3.585 3.049 -0.270 - 2TET H21 71 3.533 3.162 -0.461 - 2TET H22 72 3.699 3.651 -0.758 - 2TET H23 73 3.540 3.696 -0.956 - 2TET H24 74 3.593 3.819 -0.839 - 2TET H25 75 3.438 3.835 -0.929 - 2TET H26 76 3.305 3.539 -0.630 - 2TET H27 77 3.390 3.385 -0.475 - 2TET H28 78 3.845 3.292 -0.585 - 2TET H29 79 4.080 3.277 -0.579 - 2TET H30 80 4.223 3.490 -0.596 - 2TET H31 81 3.867 3.720 -0.630 - 2TET H32 82 4.248 3.701 -0.655 - 2TET H33 83 4.095 3.783 -0.438 - 2TET H34 84 3.999 3.871 -0.740 - 2TET H35 85 4.082 3.765 -0.852 - 2TET H36 86 4.172 3.900 -0.784 - 2TET H37 87 3.788 3.500 -0.323 - 2TET H38 88 3.838 3.360 -0.124 - 3TET C45 89 4.245 3.903 -0.486 - 3TET O5 90 4.306 3.961 -0.575 - 3TET C46 91 4.258 3.951 -0.340 - 3TET C47 92 4.157 3.932 -0.241 - 3TET C48 93 4.175 3.977 -0.111 - 3TET C49 94 4.290 4.032 -0.067 - 3TET C50 95 4.319 4.082 0.067 - 3TET C51 96 4.300 3.999 0.181 - 3TET C52 97 4.323 4.051 0.309 - 3TET C53 98 4.375 4.184 0.332 - 3TET O6 99 4.399 4.233 0.458 - 3TET C54 100 4.345 4.152 0.565 - 3TET C55 101 4.395 4.257 0.217 - 3TET C56 102 4.367 4.214 0.088 - 3TET C57 103 4.272 3.859 0.169 - 3TET C58 104 4.361 3.776 0.095 - 3TET C59 105 4.330 3.640 0.087 - 3TET C60 106 4.214 3.588 0.147 - 3TET C61 107 4.125 3.675 0.213 - 3TET C62 108 4.155 3.812 0.226 - 3TET C63 109 3.996 3.614 0.274 - 3TET N3 110 3.884 3.671 0.191 - 3TET C64 111 3.977 3.652 0.424 - 3TET C65 112 4.392 4.047 -0.163 - 3TET C66 113 4.375 4.017 -0.295 - 3TET H39 114 4.059 3.899 -0.271 - 3TET H40 115 4.093 3.972 -0.041 - 3TET H41 116 4.298 3.985 0.391 - 3TET H42 117 4.395 4.054 0.568 - 3TET H43 118 4.239 4.133 0.552 - 3TET H44 119 4.356 4.200 0.662 - 3TET H45 120 4.440 4.355 0.224 - 3TET H46 121 4.396 4.270 0.001 - 3TET H47 122 4.449 3.819 0.048 - 3TET H48 123 4.395 3.565 0.045 - 3TET H49 124 4.191 3.484 0.129 - 3TET H50 125 4.099 3.871 0.297 - 3TET H51 126 3.996 3.504 0.263 - 3TET H52 127 3.868 3.771 0.194 - 3TET H53 128 3.923 3.746 0.435 - 3TET H54 129 4.078 3.658 0.466 - 3TET H55 130 3.916 3.572 0.469 - 3TET H56 131 4.486 4.095 -0.142 - 3TET H57 132 4.450 4.037 -0.371 - 4TET C67 133 3.806 3.607 0.098 - 4TET O7 134 3.807 3.485 0.096 - 4TET C68 135 3.733 3.689 0.003 - 4TET C69 136 3.620 3.637 -0.073 - 4TET C70 137 3.550 3.721 -0.158 - 4TET C71 138 3.596 3.850 -0.186 - 4TET C72 139 3.523 3.938 -0.292 - 4TET C73 140 3.499 4.076 -0.284 - 4TET C74 141 3.439 4.140 -0.390 - 4TET C75 142 3.397 4.071 -0.504 - 4TET O8 143 3.335 4.125 -0.616 - 4TET C76 144 3.309 4.264 -0.614 - 4TET C77 145 3.410 3.935 -0.503 - 4TET C78 146 3.468 3.872 -0.395 - 4TET C79 147 3.524 4.157 -0.158 - 4TET C80 148 3.578 4.292 -0.162 - 4TET C81 149 3.604 4.357 -0.050 - 4TET C82 150 3.563 4.308 0.078 - 4TET C83 151 3.514 4.180 0.087 - 4TET C84 152 3.488 4.110 -0.033 - 4TET C85 153 3.491 4.123 0.232 - 4TET N4 154 3.597 4.026 0.271 - 4TET C86 155 3.361 4.039 0.238 - 4TET C87 156 3.707 3.907 -0.116 - 4TET C88 157 3.775 3.825 -0.022 - 4TET H58 158 3.580 3.538 -0.057 - 4TET H59 159 3.465 3.680 -0.210 - 4TET H60 160 3.420 4.246 -0.389 - 4TET H61 161 3.233 4.284 -0.538 - 4TET H62 162 3.277 4.300 -0.712 - 4TET H63 163 3.395 4.323 -0.581 - 4TET H64 164 3.377 3.888 -0.596 - 4TET H65 165 3.470 3.763 -0.394 - 4TET H66 166 3.601 4.339 -0.257 - 4TET H67 167 3.646 4.457 -0.053 - 4TET H68 168 3.582 4.365 0.169 - 4TET H69 169 3.450 4.010 -0.016 - 4TET H70 170 3.489 4.210 0.298 - 4TET H71 171 3.598 3.933 0.230 - 4TET H72 172 3.282 4.103 0.198 - 4TET H73 173 3.338 4.009 0.340 - 4TET H74 174 3.371 3.952 0.174 - 4TET H75 175 3.739 4.009 -0.133 - 4TET H76 176 3.863 3.868 0.024 - 5CAP C89 177 3.748 2.966 0.869 - 5CAP O9 178 3.864 2.915 0.797 - 5CAP H77 179 3.774 3.068 0.895 - 5CAP H78 180 3.733 2.907 0.961 - 5CAP H79 181 3.657 2.974 0.809 - 6CAP C90 182 3.998 4.194 0.261 - 6CAP C91 183 3.890 4.230 0.370 - 6CAP C92 184 3.875 4.383 0.382 - 6CAP C93 185 3.912 4.168 0.511 - 6CAP O10 186 3.757 4.188 0.329 - 6CAP C94 187 3.723 4.058 0.307 - 6CAP O11 188 3.803 3.969 0.313 - 6CAP H80 189 3.941 4.210 0.169 - 6CAP H81 190 4.033 4.091 0.267 - 6CAP H82 191 4.082 4.265 0.265 - 6CAP H83 192 3.820 4.425 0.297 - 6CAP H84 193 3.975 4.425 0.387 - 6CAP H85 194 3.817 4.408 0.471 - 6CAP H86 195 3.833 4.196 0.580 - 6CAP H87 196 3.926 4.059 0.505 - 6CAP H88 197 4.003 4.209 0.558 - 4.35847 4.35847 4.35847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 270000.0 - 197 - 1TET C1 1 3.889 3.056 0.702 - 1TET O1 2 3.890 3.154 0.772 - 1TET C2 3 3.969 3.066 0.575 - 1TET C3 4 3.980 2.960 0.491 - 1TET C4 5 4.050 2.968 0.370 - 1TET C5 6 4.126 3.083 0.340 - 1TET C6 7 4.217 3.094 0.212 - 1TET C7 8 4.173 3.050 0.083 - 1TET C8 9 4.258 3.065 -0.028 - 1TET C9 10 4.392 3.113 -0.008 - 1TET O2 11 4.485 3.117 -0.103 - 1TET C10 12 4.445 3.115 -0.239 - 1TET C11 13 4.438 3.151 0.122 - 1TET C12 14 4.348 3.150 0.226 - 1TET C13 15 4.045 2.989 0.058 - 1TET C14 16 4.030 2.858 0.007 - 1TET C15 17 3.899 2.808 -0.004 - 1TET C16 18 3.786 2.882 0.037 - 1TET C17 19 3.803 3.016 0.085 - 1TET C18 20 3.930 3.068 0.085 - 1TET C19 21 3.683 3.099 0.121 - 1TET N1 22 3.663 3.192 0.015 - 1TET C20 23 3.710 3.162 0.253 - 1TET C21 24 4.122 3.190 0.432 - 1TET C22 25 4.049 3.179 0.548 - 1TET H1 26 3.929 2.866 0.511 - 1TET H2 27 4.041 2.889 0.295 - 1TET H3 28 4.222 3.031 -0.125 - 1TET H4 29 4.525 3.162 -0.296 - 1TET H5 30 4.355 3.175 -0.255 - 1TET H6 31 4.425 3.012 -0.271 - 1TET H7 32 4.541 3.171 0.148 - 1TET H8 33 4.380 3.173 0.327 - 1TET H9 34 4.113 2.801 -0.032 - 1TET H10 35 3.884 2.708 -0.043 - 1TET H11 36 3.688 2.837 0.030 - 1TET H12 37 3.956 3.169 0.117 - 1TET H13 38 3.599 3.030 0.131 - 1TET H14 39 3.732 3.267 0.009 - 1TET H15 40 3.736 3.084 0.326 - 1TET H16 41 3.622 3.214 0.291 - 1TET H17 42 3.792 3.234 0.247 - 1TET H18 43 4.181 3.277 0.409 - 1TET H19 44 4.051 3.266 0.614 - 2TET C23 45 3.587 3.167 -0.098 - 2TET O3 46 3.510 3.076 -0.093 - 2TET C24 47 3.600 3.251 -0.220 - 2TET C25 48 3.667 3.370 -0.226 - 2TET C26 49 3.678 3.449 -0.343 - 2TET C27 50 3.601 3.426 -0.456 - 2TET C28 51 3.600 3.507 -0.579 - 2TET C29 52 3.727 3.549 -0.646 - 2TET C30 53 3.712 3.646 -0.749 - 2TET C31 54 3.589 3.684 -0.808 - 2TET O4 55 3.583 3.761 -0.917 - 2TET C32 56 3.466 3.785 -1.003 - 2TET C33 57 3.470 3.633 -0.749 - 2TET C34 58 3.473 3.549 -0.632 - 2TET C35 59 3.854 3.503 -0.611 - 2TET C36 60 3.880 3.368 -0.583 - 2TET C37 61 4.006 3.324 -0.541 - 2TET C38 62 4.111 3.414 -0.544 - 2TET C39 63 4.090 3.551 -0.579 - 2TET C40 64 3.962 3.591 -0.613 - 2TET C41 65 4.205 3.651 -0.587 - 2TET N2 66 4.206 3.736 -0.465 - 2TET C42 67 4.196 3.727 -0.719 - 2TET C43 68 3.524 3.311 -0.450 - 2TET C44 69 3.526 3.220 -0.341 - 2TET H20 70 3.726 3.410 -0.145 - 2TET H21 71 3.736 3.541 -0.334 - 2TET H22 72 3.804 3.692 -0.786 - 2TET H23 73 3.396 3.860 -0.964 - 2TET H24 74 3.409 3.694 -1.019 - 2TET H25 75 3.502 3.824 -1.099 - 2TET H26 76 3.371 3.651 -0.791 - 2TET H27 77 3.381 3.512 -0.590 - 2TET H28 78 3.801 3.294 -0.592 - 2TET H29 79 4.022 3.222 -0.510 - 2TET H30 80 4.210 3.377 -0.521 - 2TET H31 81 3.936 3.696 -0.627 - 2TET H32 82 4.300 3.597 -0.593 - 2TET H33 83 4.123 3.737 -0.405 - 2TET H34 84 4.285 3.788 -0.723 - 2TET H35 85 4.119 3.804 -0.732 - 2TET H36 86 4.193 3.651 -0.797 - 2TET H37 87 3.461 3.289 -0.535 - 2TET H38 88 3.466 3.129 -0.336 - 3TET C45 89 4.326 3.776 -0.405 - 3TET O5 90 4.431 3.752 -0.463 - 3TET C46 91 4.325 3.837 -0.274 - 3TET C47 92 4.212 3.837 -0.184 - 3TET C48 93 4.224 3.889 -0.053 - 3TET C49 94 4.352 3.942 -0.011 - 3TET C50 95 4.366 3.990 0.131 - 3TET C51 96 4.341 3.904 0.242 - 3TET C52 97 4.362 3.961 0.367 - 3TET C53 98 4.422 4.085 0.389 - 3TET O6 99 4.459 4.137 0.511 - 3TET C54 100 4.462 4.037 0.615 - 3TET C55 101 4.464 4.154 0.277 - 3TET C56 102 4.428 4.112 0.152 - 3TET C57 103 4.299 3.761 0.230 - 3TET C58 104 4.391 3.671 0.174 - 3TET C59 105 4.347 3.536 0.170 - 3TET C60 106 4.218 3.499 0.209 - 3TET C61 107 4.134 3.594 0.256 - 3TET C62 108 4.170 3.726 0.268 - 3TET C63 109 3.989 3.547 0.281 - 3TET N3 110 3.903 3.625 0.194 - 3TET C64 111 3.938 3.555 0.422 - 3TET C65 112 4.453 3.943 -0.098 - 3TET C66 113 4.449 3.890 -0.228 - 3TET H39 114 4.123 3.788 -0.222 - 3TET H40 115 4.138 3.889 0.013 - 3TET H41 116 4.330 3.901 0.452 - 3TET H42 117 4.520 3.946 0.591 - 3TET H43 118 4.362 3.998 0.635 - 3TET H44 119 4.498 4.076 0.711 - 3TET H45 120 4.526 4.241 0.295 - 3TET H46 121 4.461 4.158 0.061 - 3TET H47 122 4.489 3.701 0.137 - 3TET H48 123 4.419 3.467 0.126 - 3TET H49 124 4.187 3.396 0.194 - 3TET H50 125 4.099 3.799 0.309 - 3TET H51 126 4.002 3.441 0.256 - 3TET H52 127 3.925 3.724 0.181 - 3TET H53 128 3.848 3.493 0.427 - 3TET H54 129 3.913 3.659 0.446 - 3TET H55 130 4.011 3.510 0.490 - 3TET H56 131 4.552 3.977 -0.068 - 3TET H57 132 4.539 3.887 -0.289 - 4TET C67 133 3.810 3.568 0.112 - 4TET O7 134 3.799 3.443 0.112 - 4TET C68 135 3.717 3.653 0.027 - 4TET C69 136 3.760 3.775 -0.029 - 4TET C70 137 3.673 3.849 -0.115 - 4TET C71 138 3.553 3.797 -0.159 - 4TET C72 139 3.465 3.863 -0.255 - 4TET C73 140 3.428 4.001 -0.251 - 4TET C74 141 3.342 4.048 -0.351 - 4TET C75 142 3.288 3.967 -0.455 - 4TET O8 143 3.206 4.035 -0.547 - 4TET C76 144 3.183 3.964 -0.672 - 4TET C77 145 3.312 3.835 -0.450 - 4TET C78 146 3.396 3.787 -0.352 - 4TET C79 147 3.471 4.100 -0.148 - 4TET C80 148 3.499 4.234 -0.186 - 4TET C81 149 3.548 4.329 -0.092 - 4TET C82 150 3.568 4.288 0.037 - 4TET C83 151 3.539 4.162 0.082 - 4TET C84 152 3.483 4.070 -0.015 - 4TET C85 153 3.552 4.120 0.227 - 4TET N4 154 3.642 4.009 0.241 - 4TET C86 155 3.417 4.082 0.284 - 4TET C87 156 3.510 3.677 -0.101 - 4TET C88 157 3.586 3.608 -0.007 - 4TET H58 158 3.865 3.799 -0.016 - 4TET H59 159 3.705 3.943 -0.162 - 4TET H60 160 3.317 4.154 -0.353 - 4TET H61 161 3.105 3.890 -0.652 - 4TET H62 162 3.272 3.908 -0.704 - 4TET H63 163 3.147 4.032 -0.749 - 4TET H64 164 3.278 3.761 -0.523 - 4TET H65 165 3.419 3.681 -0.358 - 4TET H66 166 3.498 4.276 -0.286 - 4TET H67 167 3.573 4.432 -0.115 - 4TET H68 168 3.619 4.363 0.098 - 4TET H69 169 3.447 3.977 0.025 - 4TET H70 170 3.594 4.206 0.282 - 4TET H71 171 3.629 3.932 0.174 - 4TET H72 172 3.355 4.173 0.283 - 4TET H73 173 3.435 4.060 0.389 - 4TET H74 174 3.370 3.998 0.233 - 4TET H75 175 3.410 3.641 -0.129 - 4TET H76 176 3.556 3.512 0.034 - 5CAP C89 177 3.767 2.924 0.854 - 5CAP O9 178 3.843 2.929 0.736 - 5CAP H77 179 3.734 2.819 0.865 - 5CAP H78 180 3.676 2.983 0.844 - 5CAP H79 181 3.822 2.957 0.943 - 6CAP C90 182 3.957 4.007 0.516 - 6CAP C91 183 3.929 4.128 0.427 - 6CAP C92 184 4.052 4.140 0.332 - 6CAP C93 185 3.927 4.255 0.515 - 6CAP O10 186 3.806 4.129 0.348 - 6CAP C94 187 3.767 4.018 0.282 - 6CAP O11 188 3.839 3.926 0.241 - 6CAP H80 189 4.030 4.029 0.594 - 6CAP H81 190 3.994 3.930 0.448 - 6CAP H82 191 3.867 3.977 0.571 - 6CAP H83 192 4.144 4.136 0.390 - 6CAP H84 193 4.046 4.231 0.272 - 6CAP H85 194 4.057 4.056 0.262 - 6CAP H86 195 3.922 4.336 0.442 - 6CAP H87 196 3.843 4.264 0.584 - 6CAP H88 197 4.021 4.268 0.570 - 4.34615 4.34615 4.34615 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 286000.0 - 197 - 1TET C1 1 3.835 2.894 0.728 - 1TET O1 2 3.721 2.859 0.753 - 1TET C2 3 3.896 2.833 0.609 - 1TET C3 4 4.011 2.893 0.555 - 1TET C4 5 4.076 2.832 0.445 - 1TET C5 6 4.018 2.723 0.386 - 1TET C6 7 4.080 2.661 0.264 - 1TET C7 8 4.120 2.725 0.146 - 1TET C8 9 4.176 2.651 0.040 - 1TET C9 10 4.187 2.513 0.043 - 1TET O2 11 4.248 2.441 -0.061 - 1TET C10 12 4.270 2.298 -0.048 - 1TET C11 13 4.143 2.444 0.162 - 1TET C12 14 4.088 2.518 0.265 - 1TET C13 15 4.111 2.872 0.137 - 1TET C14 16 4.233 2.954 0.130 - 1TET C15 17 4.216 3.091 0.116 - 1TET C16 18 4.089 3.152 0.107 - 1TET C17 19 3.972 3.078 0.121 - 1TET C18 20 3.986 2.939 0.134 - 1TET C19 21 3.833 3.130 0.116 - 1TET N1 22 3.815 3.219 0.000 - 1TET C20 23 3.796 3.210 0.246 - 1TET C21 24 3.894 2.670 0.428 - 1TET C22 25 3.835 2.726 0.540 - 1TET H1 26 4.060 2.978 0.601 - 1TET H2 27 4.170 2.876 0.410 - 1TET H3 28 4.205 2.705 -0.051 - 1TET H4 29 4.176 2.244 -0.029 - 1TET H5 30 4.339 2.286 0.036 - 1TET H6 31 4.315 2.248 -0.135 - 1TET H7 32 4.159 2.340 0.185 - 1TET H8 33 4.057 2.478 0.360 - 1TET H9 34 4.330 2.908 0.144 - 1TET H10 35 4.303 3.154 0.101 - 1TET H11 36 4.098 3.256 0.078 - 1TET H12 37 3.899 2.875 0.131 - 1TET H13 38 3.760 3.049 0.111 - 1TET H14 39 3.872 3.304 -0.002 - 1TET H15 40 3.836 3.312 0.255 - 1TET H16 41 3.822 3.158 0.337 - 1TET H17 42 3.687 3.223 0.248 - 1TET H18 43 3.843 2.586 0.383 - 1TET H19 44 3.742 2.687 0.581 - 2TET C23 45 3.744 3.183 -0.112 - 2TET O3 46 3.684 3.077 -0.116 - 2TET C24 47 3.732 3.270 -0.237 - 2TET C25 48 3.654 3.223 -0.351 - 2TET C26 49 3.634 3.304 -0.462 - 2TET C27 50 3.685 3.431 -0.469 - 2TET C28 51 3.645 3.516 -0.584 - 2TET C29 52 3.740 3.583 -0.669 - 2TET C30 53 3.693 3.659 -0.773 - 2TET C31 54 3.557 3.682 -0.784 - 2TET O4 55 3.505 3.754 -0.893 - 2TET C32 56 3.605 3.812 -0.986 - 2TET C33 57 3.462 3.630 -0.697 - 2TET C34 58 3.508 3.542 -0.593 - 2TET C35 59 3.891 3.584 -0.663 - 2TET C36 60 3.967 3.461 -0.642 - 2TET C37 61 4.107 3.461 -0.637 - 2TET C38 62 4.180 3.582 -0.640 - 2TET C39 63 4.112 3.704 -0.664 - 2TET C40 64 3.972 3.706 -0.670 - 2TET C41 65 4.195 3.827 -0.669 - 2TET N2 66 4.189 3.894 -0.535 - 2TET C42 67 4.159 3.928 -0.779 - 2TET C43 68 3.758 3.486 -0.356 - 2TET C44 69 3.781 3.399 -0.249 - 2TET H20 70 3.612 3.124 -0.356 - 2TET H21 71 3.577 3.267 -0.548 - 2TET H22 72 3.766 3.707 -0.838 - 2TET H23 73 3.659 3.735 -1.040 - 2TET H24 74 3.681 3.877 -0.941 - 2TET H25 75 3.556 3.878 -1.059 - 2TET H26 76 3.357 3.641 -0.718 - 2TET H27 77 3.437 3.491 -0.530 - 2TET H28 78 3.906 3.371 -0.639 - 2TET H29 79 4.162 3.368 -0.626 - 2TET H30 80 4.287 3.576 -0.630 - 2TET H31 81 3.913 3.798 -0.679 - 2TET H32 82 4.300 3.806 -0.689 - 2TET H33 83 4.099 3.896 -0.487 - 2TET H34 84 4.150 3.881 -0.877 - 2TET H35 85 4.235 4.007 -0.779 - 2TET H36 86 4.064 3.973 -0.753 - 2TET H37 87 3.799 3.586 -0.368 - 2TET H38 88 3.836 3.450 -0.171 - 3TET C45 89 4.296 3.956 -0.485 - 3TET O5 90 4.393 3.979 -0.559 - 3TET C46 91 4.299 4.014 -0.342 - 3TET C47 92 4.412 4.079 -0.292 - 3TET C48 93 4.409 4.126 -0.159 - 3TET C49 94 4.305 4.097 -0.068 - 3TET C50 95 4.328 4.138 0.077 - 3TET C51 96 4.306 4.046 0.184 - 3TET C52 97 4.325 4.097 0.312 - 3TET C53 98 4.362 4.223 0.341 - 3TET O6 99 4.379 4.256 0.478 - 3TET C54 100 4.395 4.391 0.509 - 3TET C55 101 4.384 4.312 0.238 - 3TET C56 102 4.367 4.270 0.103 - 3TET C57 103 4.293 3.900 0.162 - 3TET C58 104 4.392 3.830 0.085 - 3TET C59 105 4.379 3.695 0.063 - 3TET C60 106 4.267 3.626 0.122 - 3TET C61 107 4.173 3.692 0.203 - 3TET C62 108 4.186 3.829 0.218 - 3TET C63 109 4.053 3.619 0.263 - 3TET N3 110 3.933 3.677 0.208 - 3TET C64 111 4.058 3.642 0.419 - 3TET C65 112 4.196 4.028 -0.121 - 3TET C66 113 4.189 3.991 -0.258 - 3TET H39 114 4.496 4.103 -0.357 - 3TET H40 115 4.496 4.183 -0.128 - 3TET H41 116 4.306 4.030 0.396 - 3TET H42 117 4.312 4.455 0.477 - 3TET H43 118 4.485 4.433 0.462 - 3TET H44 119 4.408 4.407 0.615 - 3TET H45 120 4.415 4.414 0.254 - 3TET H46 121 4.387 4.332 0.016 - 3TET H47 122 4.476 3.882 0.041 - 3TET H48 123 4.449 3.630 0.012 - 3TET H49 124 4.243 3.520 0.116 - 3TET H50 125 4.107 3.877 0.276 - 3TET H51 126 4.062 3.511 0.245 - 3TET H52 127 3.900 3.765 0.249 - 3TET H53 128 3.970 3.611 0.476 - 3TET H54 129 4.073 3.745 0.455 - 3TET H55 130 4.141 3.579 0.452 - 3TET H56 131 4.110 3.988 -0.067 - 3TET H57 132 4.096 3.947 -0.291 - 4TET C67 133 3.862 3.607 0.112 - 4TET O7 134 3.906 3.503 0.066 - 4TET C68 135 3.749 3.678 0.050 - 4TET C69 136 3.641 3.606 -0.009 - 4TET C70 137 3.544 3.676 -0.087 - 4TET C71 138 3.551 3.810 -0.113 - 4TET C72 139 3.444 3.869 -0.197 - 4TET C73 140 3.388 3.995 -0.174 - 4TET C74 141 3.297 4.041 -0.278 - 4TET C75 142 3.254 3.966 -0.384 - 4TET O8 143 3.161 4.018 -0.468 - 4TET C76 144 3.200 4.020 -0.602 - 4TET C77 145 3.306 3.835 -0.409 - 4TET C78 146 3.407 3.795 -0.317 - 4TET C79 147 3.416 4.083 -0.064 - 4TET C80 148 3.449 4.219 -0.087 - 4TET C81 149 3.505 4.292 0.016 - 4TET C82 150 3.520 4.238 0.148 - 4TET C83 151 3.470 4.109 0.172 - 4TET C84 152 3.428 4.027 0.063 - 4TET C85 153 3.474 4.050 0.306 - 4TET N4 154 3.591 3.958 0.315 - 4TET C86 155 3.350 3.968 0.348 - 4TET C87 156 3.657 3.878 -0.056 - 4TET C88 157 3.749 3.814 0.029 - 4TET H58 158 3.632 3.498 -0.002 - 4TET H59 159 3.461 3.616 -0.124 - 4TET H60 160 3.256 4.140 -0.262 - 4TET H61 161 3.305 3.992 -0.615 - 4TET H62 162 3.184 4.120 -0.643 - 4TET H63 163 3.142 3.945 -0.658 - 4TET H64 164 3.270 3.771 -0.488 - 4TET H65 165 3.451 3.698 -0.341 - 4TET H66 166 3.437 4.259 -0.188 - 4TET H67 167 3.542 4.392 0.001 - 4TET H68 168 3.575 4.295 0.223 - 4TET H69 169 3.407 3.921 0.077 - 4TET H70 170 3.470 4.143 0.364 - 4TET H71 171 3.573 3.858 0.309 - 4TET H72 172 3.360 3.948 0.455 - 4TET H73 173 3.354 3.872 0.297 - 4TET H74 174 3.258 4.024 0.331 - 4TET H75 175 3.672 3.985 -0.072 - 4TET H76 176 3.828 3.874 0.073 - 5CAP C89 177 3.829 3.039 0.916 - 5CAP O9 178 3.905 2.981 0.805 - 5CAP H77 179 3.733 3.081 0.885 - 5CAP H78 180 3.889 3.109 0.975 - 5CAP H79 181 3.799 2.957 0.981 - 6CAP C90 182 3.941 4.121 0.182 - 6CAP C91 183 3.885 4.169 0.322 - 6CAP C92 184 3.880 4.323 0.308 - 6CAP C93 185 3.976 4.142 0.439 - 6CAP O10 186 3.750 4.128 0.340 - 6CAP C94 187 3.717 4.002 0.334 - 6CAP O11 188 3.795 3.911 0.354 - 6CAP H80 189 4.016 4.194 0.149 - 6CAP H81 190 3.861 4.130 0.108 - 6CAP H82 191 3.982 4.020 0.190 - 6CAP H83 192 3.854 4.347 0.205 - 6CAP H84 193 3.982 4.360 0.320 - 6CAP H85 194 3.819 4.361 0.391 - 6CAP H86 195 4.081 4.158 0.412 - 6CAP H87 196 3.948 4.202 0.527 - 6CAP H88 197 3.974 4.038 0.473 - 4.35074 4.35074 4.35074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292000.0 - 197 - 1TET C1 1 3.699 2.829 -0.194 - 1TET O1 2 3.659 2.719 -0.151 - 1TET C2 3 3.826 2.890 -0.135 - 1TET C3 4 3.866 3.014 -0.176 - 1TET C4 5 3.989 3.066 -0.137 - 1TET C5 6 4.071 2.999 -0.045 - 1TET C6 7 4.198 3.049 0.007 - 1TET C7 8 4.223 3.059 0.143 - 1TET C8 9 4.359 3.085 0.184 - 1TET C9 10 4.460 3.122 0.092 - 1TET O2 11 4.582 3.165 0.134 - 1TET C10 12 4.653 3.081 0.223 - 1TET C11 13 4.421 3.134 -0.040 - 1TET C12 14 4.294 3.089 -0.085 - 1TET C13 15 4.126 3.030 0.252 - 1TET C14 16 4.162 2.962 0.371 - 1TET C15 17 4.078 2.959 0.480 - 1TET C16 18 3.947 3.009 0.465 - 1TET C17 19 3.905 3.075 0.348 - 1TET C18 20 4.001 3.089 0.243 - 1TET C19 21 3.771 3.153 0.349 - 1TET N1 22 3.740 3.203 0.218 - 1TET C20 23 3.777 3.268 0.441 - 1TET C21 24 4.028 2.871 -0.008 - 1TET C22 25 3.906 2.813 -0.046 - 1TET H1 26 3.799 3.077 -0.236 - 1TET H2 27 4.019 3.166 -0.168 - 1TET H3 28 4.388 3.084 0.289 - 1TET H4 29 4.615 2.979 0.215 - 1TET H5 30 4.640 3.114 0.327 - 1TET H6 31 4.760 3.081 0.198 - 1TET H7 32 4.496 3.171 -0.108 - 1TET H8 33 4.275 3.098 -0.191 - 1TET H9 34 4.261 2.921 0.379 - 1TET H10 35 4.109 2.925 0.579 - 1TET H11 36 3.872 3.005 0.543 - 1TET H12 37 3.970 3.147 0.157 - 1TET H13 38 3.691 3.086 0.378 - 1TET H14 39 3.762 3.302 0.204 - 1TET H15 40 3.677 3.312 0.454 - 1TET H16 41 3.851 3.342 0.415 - 1TET H17 42 3.809 3.238 0.541 - 1TET H18 43 4.094 2.806 0.048 - 1TET H19 44 3.887 2.716 -0.005 - 2TET C23 45 3.659 3.147 0.128 - 2TET O3 46 3.607 3.036 0.157 - 2TET C24 47 3.632 3.206 -0.007 - 2TET C25 48 3.699 3.325 -0.044 - 2TET C26 49 3.663 3.389 -0.165 - 2TET C27 50 3.565 3.342 -0.248 - 2TET C28 51 3.526 3.410 -0.366 - 2TET C29 52 3.618 3.443 -0.472 - 2TET C30 53 3.565 3.517 -0.575 - 2TET C31 54 3.428 3.541 -0.594 - 2TET O4 55 3.379 3.616 -0.697 - 2TET C32 56 3.460 3.655 -0.812 - 2TET C33 57 3.349 3.512 -0.489 - 2TET C34 58 3.390 3.453 -0.371 - 2TET C35 59 3.754 3.388 -0.483 - 2TET C36 60 3.787 3.252 -0.460 - 2TET C37 61 3.918 3.201 -0.478 - 2TET C38 62 4.017 3.288 -0.522 - 2TET C39 63 3.992 3.421 -0.537 - 2TET C40 64 3.861 3.472 -0.516 - 2TET C41 65 4.108 3.507 -0.575 - 2TET N2 66 4.120 3.609 -0.472 - 2TET C42 67 4.084 3.575 -0.710 - 2TET C43 68 3.501 3.226 -0.210 - 2TET C44 69 3.535 3.154 -0.096 - 2TET H20 70 3.780 3.369 0.012 - 2TET H21 71 3.712 3.481 -0.196 - 2TET H22 72 3.633 3.544 -0.655 - 2TET H23 73 3.535 3.731 -0.785 - 2TET H24 74 3.396 3.701 -0.887 - 2TET H25 75 3.516 3.571 -0.854 - 2TET H26 76 3.245 3.541 -0.497 - 2TET H27 77 3.325 3.435 -0.286 - 2TET H28 78 3.705 3.191 -0.422 - 2TET H29 79 3.949 3.100 -0.456 - 2TET H30 80 4.118 3.246 -0.530 - 2TET H31 81 3.853 3.580 -0.526 - 2TET H32 82 4.198 3.445 -0.582 - 2TET H33 83 4.046 3.614 -0.401 - 2TET H34 84 4.184 3.597 -0.748 - 2TET H35 85 4.033 3.671 -0.700 - 2TET H36 86 4.042 3.504 -0.782 - 2TET H37 87 3.417 3.193 -0.269 - 2TET H38 88 3.489 3.059 -0.070 - 3TET C45 89 4.244 3.676 -0.454 - 3TET O5 90 4.338 3.655 -0.535 - 3TET C46 91 4.270 3.769 -0.344 - 3TET C47 92 4.165 3.821 -0.263 - 3TET C48 93 4.193 3.904 -0.157 - 3TET C49 94 4.326 3.936 -0.125 - 3TET C50 95 4.354 4.023 -0.008 - 3TET C51 96 4.335 3.973 0.125 - 3TET C52 97 4.356 4.057 0.233 - 3TET C53 98 4.411 4.186 0.219 - 3TET O6 99 4.437 4.280 0.312 - 3TET C54 100 4.442 4.250 0.454 - 3TET C55 101 4.433 4.231 0.090 - 3TET C56 102 4.406 4.151 -0.025 - 3TET C57 103 4.282 3.837 0.159 - 3TET C58 104 4.364 3.730 0.120 - 3TET C59 105 4.340 3.598 0.166 - 3TET C60 106 4.224 3.575 0.238 - 3TET C61 107 4.140 3.679 0.274 - 3TET C62 108 4.176 3.806 0.238 - 3TET C63 109 4.018 3.651 0.349 - 3TET N3 110 3.904 3.710 0.274 - 3TET C64 111 4.029 3.707 0.493 - 3TET C65 112 4.433 3.892 -0.207 - 3TET C66 113 4.405 3.806 -0.315 - 3TET H39 114 4.060 3.811 -0.286 - 3TET H40 115 4.102 3.937 -0.107 - 3TET H41 116 4.331 4.020 0.331 - 3TET H42 117 4.540 4.205 0.476 - 3TET H43 118 4.366 4.182 0.490 - 3TET H44 119 4.437 4.342 0.512 - 3TET H45 120 4.475 4.330 0.077 - 3TET H46 121 4.421 4.193 -0.124 - 3TET H47 122 4.449 3.743 0.054 - 3TET H48 123 4.404 3.520 0.126 - 3TET H49 124 4.193 3.475 0.268 - 3TET H50 125 4.118 3.889 0.279 - 3TET H51 126 4.005 3.542 0.354 - 3TET H52 127 3.904 3.813 0.278 - 3TET H53 128 3.944 3.674 0.554 - 3TET H54 129 4.035 3.815 0.490 - 3TET H55 130 4.123 3.667 0.537 - 3TET H56 131 4.534 3.913 -0.174 - 3TET H57 132 4.493 3.769 -0.366 - 4TET C67 133 3.818 3.645 0.191 - 4TET O7 134 3.781 3.529 0.218 - 4TET C68 135 3.747 3.716 0.078 - 4TET C69 136 3.625 3.676 0.037 - 4TET C70 137 3.560 3.738 -0.072 - 4TET C71 138 3.624 3.839 -0.144 - 4TET C72 139 3.552 3.909 -0.245 - 4TET C73 140 3.550 4.047 -0.258 - 4TET C74 141 3.492 4.109 -0.369 - 4TET C75 142 3.453 4.031 -0.479 - 4TET O8 143 3.425 4.091 -0.602 - 4TET C76 144 3.323 4.044 -0.688 - 4TET C77 145 3.451 3.889 -0.467 - 4TET C78 146 3.503 3.829 -0.348 - 4TET C79 147 3.594 4.147 -0.150 - 4TET C80 148 3.656 4.268 -0.189 - 4TET C81 149 3.706 4.352 -0.091 - 4TET C82 150 3.689 4.323 0.044 - 4TET C83 151 3.625 4.206 0.086 - 4TET C84 152 3.583 4.112 -0.013 - 4TET C85 153 3.597 4.177 0.227 - 4TET N4 154 3.670 4.061 0.269 - 4TET C86 155 3.447 4.165 0.244 - 4TET C87 156 3.753 3.877 -0.097 - 4TET C88 157 3.809 3.820 0.015 - 4TET H58 158 3.573 3.598 0.091 - 4TET H59 159 3.460 3.712 -0.101 - 4TET H60 160 3.508 4.216 -0.381 - 4TET H61 161 3.360 3.956 -0.742 - 4TET H62 162 3.298 4.123 -0.760 - 4TET H63 163 3.233 4.016 -0.632 - 4TET H64 164 3.406 3.827 -0.544 - 4TET H65 165 3.511 3.721 -0.349 - 4TET H66 166 3.673 4.303 -0.290 - 4TET H67 167 3.759 4.446 -0.109 - 4TET H68 168 3.736 4.383 0.121 - 4TET H69 169 3.516 4.030 0.011 - 4TET H70 170 3.646 4.253 0.289 - 4TET H71 171 3.700 4.003 0.190 - 4TET H72 172 3.427 4.184 0.351 - 4TET H73 173 3.411 4.063 0.230 - 4TET H74 174 3.401 4.243 0.183 - 4TET H75 175 3.810 3.947 -0.156 - 4TET H76 176 3.900 3.851 0.064 - 5CAP C89 177 3.505 2.857 -0.326 - 5CAP O9 178 3.636 2.897 -0.285 - 5CAP H77 179 3.471 2.925 -0.405 - 5CAP H78 180 3.435 2.857 -0.243 - 5CAP H79 181 3.512 2.760 -0.375 - 6CAP C90 182 3.828 4.027 0.671 - 6CAP C91 183 3.856 4.156 0.585 - 6CAP C92 184 4.008 4.139 0.550 - 6CAP C93 185 3.839 4.287 0.665 - 6CAP O10 186 3.763 4.160 0.472 - 6CAP C94 187 3.760 4.055 0.376 - 6CAP O11 188 3.828 3.955 0.381 - 6CAP H80 189 3.864 4.043 0.773 - 6CAP H81 190 3.871 3.935 0.633 - 6CAP H82 191 3.721 4.013 0.685 - 6CAP H83 192 4.038 4.043 0.505 - 6CAP H84 193 4.072 4.151 0.637 - 6CAP H85 194 4.049 4.213 0.480 - 6CAP H86 195 3.886 4.369 0.609 - 6CAP H87 196 3.737 4.316 0.691 - 6CAP H88 197 3.889 4.288 0.763 - 4.35704 4.35704 4.35704 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 84000.0 - 197 - 1TET C1 1 4.386 3.022 0.664 - 1TET O1 2 4.502 3.009 0.698 - 1TET C2 3 4.328 2.942 0.554 - 1TET C3 4 4.187 2.940 0.531 - 1TET C4 5 4.143 2.850 0.435 - 1TET C5 6 4.222 2.770 0.354 - 1TET C6 7 4.168 2.693 0.246 - 1TET C7 8 4.089 2.745 0.143 - 1TET C8 9 4.044 2.661 0.044 - 1TET C9 10 4.086 2.528 0.033 - 1TET O2 11 4.042 2.460 -0.073 - 1TET C10 12 4.067 2.318 -0.077 - 1TET C11 13 4.165 2.470 0.143 - 1TET C12 14 4.199 2.559 0.247 - 1TET C13 15 4.054 2.895 0.133 - 1TET C14 16 4.157 2.999 0.148 - 1TET C15 17 4.128 3.132 0.149 - 1TET C16 18 3.996 3.173 0.139 - 1TET C17 19 3.893 3.077 0.129 - 1TET C18 20 3.923 2.941 0.126 - 1TET C19 21 3.750 3.127 0.110 - 1TET N1 22 3.733 3.208 -0.012 - 1TET C20 23 3.710 3.213 0.234 - 1TET C21 24 4.359 2.761 0.383 - 1TET C22 25 4.409 2.857 0.476 - 1TET H1 26 4.114 2.999 0.584 - 1TET H2 27 4.036 2.860 0.425 - 1TET H3 28 3.981 2.702 -0.035 - 1TET H4 29 4.037 2.279 0.020 - 1TET H5 30 4.175 2.309 -0.090 - 1TET H6 31 4.009 2.269 -0.157 - 1TET H7 32 4.200 2.368 0.153 - 1TET H8 33 4.259 2.515 0.326 - 1TET H9 34 4.264 2.979 0.151 - 1TET H10 35 4.209 3.205 0.161 - 1TET H11 36 3.969 3.278 0.142 - 1TET H12 37 3.846 2.866 0.112 - 1TET H13 38 3.687 3.039 0.102 - 1TET H14 39 3.779 3.299 -0.013 - 1TET H15 40 3.765 3.307 0.241 - 1TET H16 41 3.739 3.159 0.324 - 1TET H17 42 3.600 3.222 0.234 - 1TET H18 43 4.433 2.700 0.332 - 1TET H19 44 4.513 2.855 0.511 - 2TET C23 45 3.671 3.179 -0.133 - 2TET O3 46 3.632 3.061 -0.150 - 2TET C24 47 3.651 3.277 -0.238 - 2TET C25 48 3.739 3.382 -0.264 - 2TET C26 49 3.727 3.473 -0.366 - 2TET C27 50 3.632 3.444 -0.465 - 2TET C28 51 3.618 3.530 -0.587 - 2TET C29 52 3.726 3.568 -0.668 - 2TET C30 53 3.703 3.659 -0.776 - 2TET C31 54 3.575 3.712 -0.806 - 2TET O4 55 3.568 3.801 -0.908 - 2TET C32 56 3.467 3.782 -1.004 - 2TET C33 57 3.471 3.660 -0.726 - 2TET C34 58 3.489 3.570 -0.621 - 2TET C35 59 3.871 3.531 -0.642 - 2TET C36 60 3.919 3.397 -0.629 - 2TET C37 61 4.047 3.367 -0.607 - 2TET C38 62 4.140 3.473 -0.603 - 2TET C39 63 4.103 3.607 -0.627 - 2TET C40 64 3.966 3.632 -0.643 - 2TET C41 65 4.204 3.716 -0.632 - 2TET N2 66 4.205 3.796 -0.509 - 2TET C42 67 4.170 3.815 -0.749 - 2TET C43 68 3.552 3.325 -0.458 - 2TET C44 69 3.560 3.244 -0.343 - 2TET H20 70 3.825 3.398 -0.199 - 2TET H21 71 3.793 3.557 -0.384 - 2TET H22 72 3.785 3.693 -0.840 - 2TET H23 73 3.473 3.679 -1.041 - 2TET H24 74 3.468 3.855 -1.085 - 2TET H25 75 3.371 3.805 -0.957 - 2TET H26 76 3.367 3.686 -0.745 - 2TET H27 77 3.407 3.531 -0.561 - 2TET H28 78 3.847 3.315 -0.633 - 2TET H29 79 4.092 3.270 -0.593 - 2TET H30 80 4.243 3.446 -0.582 - 2TET H31 81 3.935 3.734 -0.660 - 2TET H32 82 4.305 3.675 -0.645 - 2TET H33 83 4.114 3.798 -0.462 - 2TET H34 84 4.084 3.879 -0.728 - 2TET H35 85 4.155 3.767 -0.846 - 2TET H36 86 4.249 3.888 -0.762 - 2TET H37 87 3.504 3.303 -0.553 - 2TET H38 88 3.495 3.158 -0.334 - 3TET C45 89 4.319 3.854 -0.452 - 3TET O5 90 4.427 3.849 -0.514 - 3TET C46 91 4.311 3.911 -0.314 - 3TET C47 92 4.193 3.938 -0.245 - 3TET C48 93 4.196 3.987 -0.111 - 3TET C49 94 4.314 3.999 -0.042 - 3TET C50 95 4.308 4.049 0.093 - 3TET C51 96 4.277 3.971 0.207 - 3TET C52 97 4.287 4.033 0.334 - 3TET C53 98 4.331 4.162 0.355 - 3TET O6 99 4.352 4.201 0.490 - 3TET C54 100 4.389 4.342 0.513 - 3TET C55 101 4.358 4.240 0.241 - 3TET C56 102 4.343 4.186 0.112 - 3TET C57 103 4.249 3.830 0.199 - 3TET C58 104 4.341 3.727 0.166 - 3TET C59 105 4.304 3.594 0.173 - 3TET C60 106 4.181 3.555 0.222 - 3TET C61 107 4.077 3.649 0.250 - 3TET C62 108 4.120 3.785 0.235 - 3TET C63 109 3.934 3.614 0.292 - 3TET N3 110 3.846 3.673 0.198 - 3TET C64 111 3.900 3.661 0.438 - 3TET C65 112 4.437 3.970 -0.111 - 3TET C66 113 4.437 3.925 -0.246 - 3TET H39 114 4.100 3.927 -0.299 - 3TET H40 115 4.107 4.015 -0.056 - 3TET H41 116 4.266 3.969 0.419 - 3TET H42 117 4.475 4.380 0.457 - 3TET H43 118 4.412 4.341 0.621 - 3TET H44 119 4.298 4.400 0.499 - 3TET H45 120 4.398 4.341 0.251 - 3TET H46 121 4.361 4.248 0.025 - 3TET H47 122 4.442 3.762 0.146 - 3TET H48 123 4.379 3.523 0.139 - 3TET H49 124 4.149 3.453 0.233 - 3TET H50 125 4.057 3.867 0.266 - 3TET H51 126 3.923 3.506 0.282 - 3TET H52 127 3.815 3.770 0.208 - 3TET H53 128 3.798 3.621 0.448 - 3TET H54 129 3.903 3.770 0.451 - 3TET H55 130 3.969 3.612 0.507 - 3TET H56 131 4.535 3.982 -0.066 - 3TET H57 132 4.532 3.899 -0.291 - 4TET C67 133 3.794 3.615 0.082 - 4TET O7 134 3.814 3.496 0.063 - 4TET C68 135 3.723 3.700 -0.013 - 4TET C69 136 3.612 3.648 -0.086 - 4TET C70 137 3.547 3.737 -0.176 - 4TET C71 138 3.596 3.868 -0.198 - 4TET C72 139 3.538 3.956 -0.296 - 4TET C73 140 3.506 4.095 -0.284 - 4TET C74 141 3.463 4.158 -0.400 - 4TET C75 142 3.449 4.089 -0.522 - 4TET O8 143 3.392 4.178 -0.614 - 4TET C76 144 3.321 4.120 -0.737 - 4TET C77 145 3.486 3.962 -0.534 - 4TET C78 146 3.534 3.897 -0.424 - 4TET C79 147 3.512 4.174 -0.159 - 4TET C80 148 3.563 4.304 -0.156 - 4TET C81 149 3.578 4.373 -0.039 - 4TET C82 150 3.535 4.319 0.082 - 4TET C83 151 3.472 4.190 0.082 - 4TET C84 152 3.470 4.117 -0.038 - 4TET C85 153 3.430 4.122 0.202 - 4TET N4 154 3.524 4.012 0.232 - 4TET C86 155 3.282 4.066 0.200 - 4TET C87 156 3.706 3.908 -0.128 - 4TET C88 157 3.766 3.828 -0.031 - 4TET H58 158 3.579 3.545 -0.069 - 4TET H59 159 3.454 3.699 -0.218 - 4TET H60 160 3.427 4.259 -0.385 - 4TET H61 161 3.230 4.069 -0.708 - 4TET H62 162 3.384 4.040 -0.776 - 4TET H63 163 3.308 4.199 -0.812 - 4TET H64 164 3.497 3.922 -0.634 - 4TET H65 165 3.577 3.798 -0.429 - 4TET H66 166 3.581 4.353 -0.251 - 4TET H67 167 3.635 4.465 -0.030 - 4TET H68 168 3.540 4.377 0.173 - 4TET H69 169 3.432 4.015 -0.040 - 4TET H70 170 3.436 4.198 0.281 - 4TET H71 171 3.538 3.951 0.152 - 4TET H72 172 3.212 4.148 0.183 - 4TET H73 173 3.257 4.024 0.298 - 4TET H74 174 3.261 3.993 0.121 - 4TET H75 175 3.748 4.006 -0.150 - 4TET H76 176 3.845 3.875 0.024 - 5CAP C89 177 4.332 3.178 0.841 - 5CAP O9 178 4.297 3.115 0.717 - 5CAP H77 179 4.427 3.232 0.833 - 5CAP H78 180 4.349 3.109 0.924 - 5CAP H79 181 4.256 3.247 0.880 - 6CAP C90 182 3.649 3.980 0.613 - 6CAP C91 183 3.699 4.107 0.538 - 6CAP C92 184 3.850 4.111 0.531 - 6CAP C93 185 3.660 4.221 0.631 - 6CAP O10 186 3.633 4.117 0.413 - 6CAP C94 187 3.623 4.012 0.324 - 6CAP O11 188 3.707 3.924 0.308 - 6CAP H80 189 3.541 3.964 0.615 - 6CAP H81 190 3.676 3.979 0.719 - 6CAP H82 191 3.700 3.893 0.567 - 6CAP H83 192 3.894 4.022 0.482 - 6CAP H84 193 3.894 4.111 0.630 - 6CAP H85 194 3.889 4.203 0.488 - 6CAP H86 195 3.691 4.314 0.585 - 6CAP H87 196 3.551 4.223 0.643 - 6CAP H88 197 3.709 4.210 0.729 - 4.33974 4.33974 4.33974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88000.0 - 197 - 1TET C1 1 4.447 3.019 -0.265 - 1TET O1 2 4.552 2.976 -0.308 - 1TET C2 3 4.376 2.948 -0.160 - 1TET C3 4 4.429 2.826 -0.107 - 1TET C4 5 4.361 2.761 -0.003 - 1TET C5 6 4.234 2.798 0.036 - 1TET C6 7 4.164 2.710 0.136 - 1TET C7 8 4.076 2.761 0.236 - 1TET C8 9 4.006 2.672 0.324 - 1TET C9 10 4.015 2.535 0.315 - 1TET O2 11 3.941 2.445 0.394 - 1TET C10 12 4.012 2.331 0.444 - 1TET C11 13 4.105 2.489 0.221 - 1TET C12 14 4.175 2.568 0.127 - 1TET C13 15 4.047 2.905 0.265 - 1TET C14 16 4.158 2.990 0.288 - 1TET C15 17 4.146 3.127 0.308 - 1TET C16 18 4.016 3.183 0.300 - 1TET C17 19 3.902 3.107 0.277 - 1TET C18 20 3.922 2.969 0.250 - 1TET C19 21 3.763 3.149 0.288 - 1TET N1 22 3.729 3.220 0.165 - 1TET C20 23 3.739 3.240 0.403 - 1TET C21 24 4.186 2.922 -0.011 - 1TET C22 25 4.259 2.994 -0.106 - 1TET H1 26 4.524 2.791 -0.148 - 1TET H2 27 4.406 2.669 0.032 - 1TET H3 28 3.937 2.710 0.399 - 1TET H4 29 3.973 2.288 0.537 - 1TET H5 30 4.115 2.362 0.466 - 1TET H6 31 4.001 2.246 0.376 - 1TET H7 32 4.122 2.382 0.205 - 1TET H8 33 4.229 2.519 0.047 - 1TET H9 34 4.257 2.945 0.300 - 1TET H10 35 4.225 3.197 0.332 - 1TET H11 36 3.991 3.288 0.313 - 1TET H12 37 3.838 2.905 0.231 - 1TET H13 38 3.694 3.064 0.288 - 1TET H14 39 3.764 3.315 0.156 - 1TET H15 40 3.634 3.242 0.431 - 1TET H16 41 3.771 3.344 0.387 - 1TET H17 42 3.795 3.199 0.487 - 1TET H18 43 4.087 2.959 0.012 - 1TET H19 44 4.215 3.083 -0.149 - 2TET C23 45 3.667 3.165 0.057 - 2TET O3 46 3.623 3.050 0.058 - 2TET C24 47 3.643 3.246 -0.065 - 2TET C25 48 3.715 3.361 -0.093 - 2TET C26 49 3.691 3.437 -0.210 - 2TET C27 50 3.601 3.396 -0.301 - 2TET C28 51 3.579 3.482 -0.422 - 2TET C29 52 3.682 3.518 -0.513 - 2TET C30 53 3.644 3.589 -0.629 - 2TET C31 54 3.514 3.622 -0.662 - 2TET O4 55 3.497 3.686 -0.781 - 2TET C32 56 3.395 3.629 -0.865 - 2TET C33 57 3.414 3.573 -0.573 - 2TET C34 58 3.447 3.509 -0.457 - 2TET C35 59 3.826 3.493 -0.490 - 2TET C36 60 3.867 3.360 -0.503 - 2TET C37 61 4.002 3.326 -0.511 - 2TET C38 62 4.098 3.428 -0.517 - 2TET C39 63 4.063 3.565 -0.515 - 2TET C40 64 3.925 3.591 -0.499 - 2TET C41 65 4.165 3.674 -0.541 - 2TET N2 66 4.163 3.768 -0.429 - 2TET C42 67 4.132 3.753 -0.668 - 2TET C43 68 3.522 3.282 -0.271 - 2TET C44 69 3.543 3.214 -0.154 - 2TET H20 70 3.794 3.395 -0.027 - 2TET H21 71 3.762 3.518 -0.223 - 2TET H22 72 3.719 3.613 -0.705 - 2TET H23 73 3.298 3.623 -0.813 - 2TET H24 74 3.418 3.527 -0.897 - 2TET H25 75 3.393 3.692 -0.955 - 2TET H26 76 3.309 3.588 -0.596 - 2TET H27 77 3.360 3.472 -0.404 - 2TET H28 78 3.789 3.286 -0.507 - 2TET H29 79 4.030 3.224 -0.534 - 2TET H30 80 4.201 3.391 -0.525 - 2TET H31 81 3.884 3.690 -0.487 - 2TET H32 82 4.265 3.630 -0.558 - 2TET H33 83 4.082 3.754 -0.368 - 2TET H34 84 4.039 3.809 -0.667 - 2TET H35 85 4.114 3.687 -0.753 - 2TET H36 86 4.208 3.831 -0.684 - 2TET H37 87 3.438 3.251 -0.333 - 2TET H38 88 3.495 3.117 -0.139 - 3TET C45 89 4.282 3.812 -0.366 - 3TET O5 90 4.386 3.797 -0.430 - 3TET C46 91 4.283 3.883 -0.232 - 3TET C47 92 4.170 3.886 -0.152 - 3TET C48 93 4.160 3.942 -0.024 - 3TET C49 94 4.277 4.002 0.021 - 3TET C50 95 4.280 4.061 0.156 - 3TET C51 96 4.247 3.994 0.274 - 3TET C52 97 4.240 4.066 0.396 - 3TET C53 98 4.275 4.197 0.403 - 3TET O6 99 4.283 4.269 0.522 - 3TET C54 100 4.308 4.199 0.646 - 3TET C55 101 4.309 4.265 0.283 - 3TET C56 102 4.315 4.195 0.165 - 3TET C57 103 4.220 3.843 0.260 - 3TET C58 104 4.311 3.748 0.212 - 3TET C59 105 4.273 3.615 0.207 - 3TET C60 106 4.146 3.571 0.244 - 3TET C61 107 4.056 3.669 0.288 - 3TET C62 108 4.088 3.802 0.292 - 3TET C63 109 3.919 3.623 0.335 - 3TET N3 110 3.811 3.687 0.266 - 3TET C64 111 3.883 3.655 0.479 - 3TET C65 112 4.400 3.999 -0.057 - 3TET C66 113 4.404 3.937 -0.179 - 3TET H39 114 4.078 3.845 -0.190 - 3TET H40 115 4.067 3.934 0.030 - 3TET H41 116 4.228 4.011 0.488 - 3TET H42 117 4.236 4.117 0.653 - 3TET H43 118 4.286 4.259 0.735 - 3TET H44 119 4.412 4.164 0.648 - 3TET H45 120 4.333 4.371 0.280 - 3TET H46 121 4.337 4.246 0.072 - 3TET H47 122 4.410 3.785 0.190 - 3TET H48 123 4.350 3.546 0.177 - 3TET H49 124 4.124 3.465 0.240 - 3TET H50 125 4.011 3.867 0.333 - 3TET H51 126 3.913 3.515 0.321 - 3TET H52 127 3.812 3.790 0.269 - 3TET H53 128 3.777 3.634 0.500 - 3TET H54 129 3.894 3.760 0.507 - 3TET H55 130 3.942 3.596 0.549 - 3TET H56 131 4.495 4.035 -0.017 - 3TET H57 132 4.490 3.942 -0.244 - 4TET C67 133 3.755 3.629 0.153 - 4TET O7 134 3.740 3.506 0.152 - 4TET C68 135 3.702 3.719 0.052 - 4TET C69 136 3.604 3.670 -0.036 - 4TET C70 137 3.555 3.753 -0.139 - 4TET C71 138 3.611 3.881 -0.163 - 4TET C72 139 3.562 3.963 -0.273 - 4TET C73 140 3.524 4.100 -0.274 - 4TET C74 141 3.475 4.157 -0.391 - 4TET C75 142 3.472 4.080 -0.511 - 4TET O8 143 3.421 4.147 -0.624 - 4TET C76 144 3.387 4.070 -0.735 - 4TET C77 145 3.512 3.941 -0.511 - 4TET C78 146 3.551 3.884 -0.394 - 4TET C79 147 3.522 4.187 -0.152 - 4TET C80 148 3.582 4.313 -0.159 - 4TET C81 149 3.582 4.387 -0.040 - 4TET C82 150 3.527 4.345 0.080 - 4TET C83 151 3.481 4.213 0.088 - 4TET C84 152 3.479 4.139 -0.031 - 4TET C85 153 3.443 4.153 0.224 - 4TET N4 154 3.547 4.048 0.247 - 4TET C86 155 3.304 4.102 0.231 - 4TET C87 156 3.712 3.921 -0.082 - 4TET C88 157 3.757 3.847 0.028 - 4TET H58 158 3.566 3.570 -0.020 - 4TET H59 159 3.477 3.718 -0.207 - 4TET H60 160 3.440 4.259 -0.395 - 4TET H61 161 3.479 4.022 -0.772 - 4TET H62 162 3.350 4.129 -0.819 - 4TET H63 163 3.309 3.996 -0.719 - 4TET H64 164 3.510 3.882 -0.601 - 4TET H65 165 3.590 3.783 -0.410 - 4TET H66 166 3.619 4.360 -0.250 - 4TET H67 167 3.621 4.488 -0.036 - 4TET H68 168 3.540 4.395 0.176 - 4TET H69 169 3.457 4.033 -0.016 - 4TET H70 170 3.440 4.226 0.306 - 4TET H71 171 3.552 3.971 0.181 - 4TET H72 172 3.298 4.044 0.323 - 4TET H73 173 3.288 4.034 0.146 - 4TET H74 174 3.233 4.184 0.245 - 4TET H75 175 3.753 4.020 -0.103 - 4TET H76 176 3.827 3.881 0.102 - 5CAP C89 177 4.460 3.217 -0.404 - 5CAP O9 178 4.394 3.138 -0.302 - 5CAP H77 179 4.464 3.161 -0.499 - 5CAP H78 180 4.560 3.245 -0.369 - 5CAP H79 181 4.402 3.308 -0.422 - 6CAP C90 182 3.923 4.224 0.257 - 6CAP C91 183 3.834 4.229 0.380 - 6CAP C92 184 3.835 4.377 0.426 - 6CAP C93 185 3.897 4.139 0.491 - 6CAP O10 186 3.695 4.194 0.358 - 6CAP C94 187 3.670 4.070 0.299 - 6CAP O11 188 3.743 3.975 0.300 - 6CAP H80 189 4.022 4.270 0.266 - 6CAP H81 190 3.877 4.271 0.170 - 6CAP H82 191 3.951 4.120 0.236 - 6CAP H83 192 3.935 4.407 0.461 - 6CAP H84 193 3.774 4.378 0.516 - 6CAP H85 194 3.797 4.450 0.354 - 6CAP H86 195 3.818 4.083 0.543 - 6CAP H87 196 3.965 4.068 0.445 - 6CAP H88 197 3.956 4.193 0.565 - 4.37587 4.37587 4.37587 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 90000.0 - 197 - 1TET C1 1 4.308 2.922 -0.384 - 1TET O1 2 4.410 2.877 -0.433 - 1TET C2 3 4.263 2.868 -0.252 - 1TET C3 4 4.353 2.786 -0.176 - 1TET C4 5 4.309 2.737 -0.049 - 1TET C5 6 4.178 2.757 -0.003 - 1TET C6 7 4.137 2.695 0.131 - 1TET C7 8 4.070 2.768 0.232 - 1TET C8 9 4.030 2.702 0.352 - 1TET C9 10 4.044 2.566 0.370 - 1TET O2 11 4.004 2.493 0.480 - 1TET C10 12 3.935 2.565 0.587 - 1TET C11 13 4.098 2.489 0.261 - 1TET C12 14 4.148 2.553 0.148 - 1TET C13 15 4.045 2.917 0.219 - 1TET C14 16 4.157 3.001 0.211 - 1TET C15 17 4.139 3.135 0.227 - 1TET C16 18 4.008 3.183 0.254 - 1TET C17 19 3.896 3.102 0.264 - 1TET C18 20 3.918 2.965 0.248 - 1TET C19 21 3.750 3.151 0.285 - 1TET N1 22 3.715 3.212 0.161 - 1TET C20 23 3.738 3.248 0.405 - 1TET C21 24 4.097 2.849 -0.071 - 1TET C22 25 4.142 2.901 -0.192 - 1TET H1 26 4.453 2.769 -0.213 - 1TET H2 27 4.389 2.692 0.008 - 1TET H3 28 3.979 2.765 0.424 - 1TET H4 29 3.904 2.493 0.664 - 1TET H5 30 3.850 2.627 0.553 - 1TET H6 31 4.008 2.632 0.633 - 1TET H7 32 4.110 2.382 0.270 - 1TET H8 33 4.193 2.495 0.068 - 1TET H9 34 4.255 2.957 0.199 - 1TET H10 35 4.228 3.194 0.217 - 1TET H11 36 3.996 3.291 0.253 - 1TET H12 37 3.835 2.896 0.257 - 1TET H13 38 3.690 3.062 0.309 - 1TET H14 39 3.727 3.313 0.148 - 1TET H15 40 3.794 3.338 0.377 - 1TET H16 41 3.782 3.208 0.498 - 1TET H17 42 3.637 3.276 0.433 - 1TET H18 43 4.002 2.870 -0.024 - 1TET H19 44 4.073 2.965 -0.248 - 2TET C23 45 3.688 3.144 0.041 - 2TET O3 46 3.667 3.025 0.045 - 2TET C24 47 3.664 3.219 -0.076 - 2TET C25 48 3.727 3.345 -0.103 - 2TET C26 49 3.703 3.419 -0.222 - 2TET C27 50 3.629 3.360 -0.324 - 2TET C28 51 3.598 3.436 -0.443 - 2TET C29 52 3.699 3.480 -0.534 - 2TET C30 53 3.658 3.552 -0.647 - 2TET C31 54 3.522 3.578 -0.668 - 2TET O4 55 3.495 3.661 -0.779 - 2TET C32 56 3.363 3.720 -0.787 - 2TET C33 57 3.422 3.532 -0.588 - 2TET C34 58 3.464 3.462 -0.472 - 2TET C35 59 3.840 3.456 -0.512 - 2TET C36 60 3.889 3.333 -0.477 - 2TET C37 61 4.025 3.306 -0.458 - 2TET C38 62 4.120 3.405 -0.474 - 2TET C39 63 4.077 3.533 -0.512 - 2TET C40 64 3.937 3.555 -0.531 - 2TET C41 65 4.180 3.642 -0.545 - 2TET N2 66 4.200 3.710 -0.419 - 2TET C42 67 4.143 3.736 -0.662 - 2TET C43 68 3.564 3.243 -0.299 - 2TET C44 69 3.582 3.168 -0.181 - 2TET H20 70 3.792 3.391 -0.030 - 2TET H21 71 3.739 3.521 -0.238 - 2TET H22 72 3.730 3.588 -0.720 - 2TET H23 73 3.285 3.645 -0.800 - 2TET H24 74 3.361 3.801 -0.861 - 2TET H25 75 3.338 3.769 -0.692 - 2TET H26 76 3.315 3.548 -0.603 - 2TET H27 77 3.391 3.417 -0.407 - 2TET H28 78 3.818 3.251 -0.467 - 2TET H29 79 4.057 3.208 -0.426 - 2TET H30 80 4.225 3.386 -0.457 - 2TET H31 81 3.900 3.655 -0.554 - 2TET H32 82 4.276 3.598 -0.573 - 2TET H33 83 4.138 3.694 -0.341 - 2TET H34 84 4.228 3.803 -0.675 - 2TET H35 85 4.055 3.795 -0.638 - 2TET H36 86 4.137 3.689 -0.761 - 2TET H37 87 3.497 3.201 -0.374 - 2TET H38 88 3.526 3.079 -0.157 - 3TET C45 89 4.302 3.797 -0.393 - 3TET O5 90 4.399 3.814 -0.466 - 3TET C46 91 4.307 3.873 -0.266 - 3TET C47 92 4.195 3.890 -0.191 - 3TET C48 93 4.189 3.965 -0.071 - 3TET C49 94 4.315 4.013 -0.020 - 3TET C50 95 4.313 4.088 0.112 - 3TET C51 96 4.273 4.021 0.229 - 3TET C52 97 4.262 4.091 0.352 - 3TET C53 98 4.290 4.225 0.356 - 3TET O6 99 4.269 4.295 0.468 - 3TET C54 100 4.271 4.442 0.464 - 3TET C55 101 4.338 4.293 0.245 - 3TET C56 102 4.348 4.225 0.119 - 3TET C57 103 4.246 3.875 0.241 - 3TET C58 104 4.346 3.789 0.200 - 3TET C59 105 4.327 3.654 0.204 - 3TET C60 106 4.208 3.595 0.257 - 3TET C61 107 4.117 3.683 0.307 - 3TET C62 108 4.128 3.821 0.292 - 3TET C63 109 3.985 3.629 0.365 - 3TET N3 110 3.870 3.684 0.292 - 3TET C64 111 3.978 3.656 0.512 - 3TET C65 112 4.430 3.999 -0.095 - 3TET C66 113 4.426 3.933 -0.223 - 3TET H39 114 4.098 3.847 -0.211 - 3TET H40 115 4.099 3.978 -0.012 - 3TET H41 116 4.223 4.038 0.438 - 3TET H42 117 4.374 4.471 0.443 - 3TET H43 118 4.245 4.476 0.564 - 3TET H44 119 4.202 4.476 0.386 - 3TET H45 120 4.359 4.399 0.238 - 3TET H46 121 4.377 4.279 0.030 - 3TET H47 122 4.440 3.832 0.167 - 3TET H48 123 4.403 3.582 0.173 - 3TET H49 124 4.194 3.488 0.261 - 3TET H50 125 4.061 3.887 0.345 - 3TET H51 126 3.984 3.521 0.351 - 3TET H52 127 3.853 3.782 0.314 - 3TET H53 128 4.063 3.621 0.571 - 3TET H54 129 3.886 3.615 0.554 - 3TET H55 130 3.976 3.765 0.519 - 3TET H56 131 4.527 4.038 -0.065 - 3TET H57 132 4.511 3.924 -0.289 - 4TET C67 133 3.815 3.630 0.186 - 4TET O7 134 3.822 3.509 0.166 - 4TET C68 135 3.745 3.710 0.085 - 4TET C69 136 3.645 3.659 0.005 - 4TET C70 137 3.591 3.721 -0.099 - 4TET C71 138 3.629 3.855 -0.130 - 4TET C72 139 3.566 3.929 -0.239 - 4TET C73 140 3.521 4.067 -0.233 - 4TET C74 141 3.472 4.123 -0.346 - 4TET C75 142 3.444 4.052 -0.466 - 4TET O8 143 3.377 4.114 -0.563 - 4TET C76 144 3.317 4.043 -0.661 - 4TET C77 145 3.498 3.918 -0.474 - 4TET C78 146 3.556 3.861 -0.362 - 4TET C79 147 3.534 4.155 -0.113 - 4TET C80 148 3.566 4.290 -0.128 - 4TET C81 149 3.577 4.369 -0.016 - 4TET C82 150 3.539 4.322 0.111 - 4TET C83 151 3.501 4.187 0.127 - 4TET C84 152 3.505 4.105 0.012 - 4TET C85 153 3.458 4.135 0.268 - 4TET N4 154 3.552 4.034 0.318 - 4TET C86 155 3.322 4.068 0.255 - 4TET C87 156 3.734 3.915 -0.051 - 4TET C88 157 3.787 3.843 0.053 - 4TET H58 158 3.608 3.558 0.023 - 4TET H59 159 3.512 3.674 -0.158 - 4TET H60 160 3.433 4.224 -0.339 - 4TET H61 161 3.280 4.117 -0.732 - 4TET H62 162 3.230 3.985 -0.629 - 4TET H63 163 3.383 3.975 -0.718 - 4TET H64 164 3.504 3.853 -0.561 - 4TET H65 165 3.595 3.761 -0.373 - 4TET H66 166 3.587 4.336 -0.223 - 4TET H67 167 3.610 4.473 -0.025 - 4TET H68 168 3.544 4.386 0.199 - 4TET H69 169 3.479 4.000 0.020 - 4TET H70 170 3.448 4.222 0.333 - 4TET H71 171 3.549 3.949 0.261 - 4TET H72 172 3.296 4.035 0.355 - 4TET H73 173 3.322 3.978 0.191 - 4TET H74 174 3.247 4.137 0.215 - 4TET H75 175 3.769 4.018 -0.057 - 4TET H76 176 3.873 3.883 0.106 - 5CAP C89 177 4.290 3.094 -0.553 - 5CAP O9 178 4.230 3.027 -0.439 - 5CAP H77 179 4.371 3.164 -0.531 - 5CAP H78 180 4.211 3.151 -0.603 - 5CAP H79 181 4.333 3.028 -0.629 - 6CAP C90 182 3.924 4.220 0.284 - 6CAP C91 183 3.843 4.224 0.412 - 6CAP C92 184 3.840 4.370 0.453 - 6CAP C93 185 3.905 4.165 0.540 - 6CAP O10 186 3.704 4.186 0.395 - 6CAP C94 187 3.679 4.059 0.359 - 6CAP O11 188 3.748 3.965 0.363 - 6CAP H80 189 4.027 4.253 0.302 - 6CAP H81 190 3.878 4.277 0.203 - 6CAP H82 191 3.930 4.115 0.257 - 6CAP H83 192 3.943 4.409 0.460 - 6CAP H84 193 3.786 4.386 0.547 - 6CAP H85 194 3.785 4.425 0.376 - 6CAP H86 195 3.896 4.056 0.538 - 6CAP H87 196 4.009 4.195 0.554 - 6CAP H88 197 3.860 4.188 0.637 - 4.34439 4.34439 4.34439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 96000.0 - 197 - 1TET C1 1 3.781 2.740 0.684 - 1TET O1 2 3.841 2.739 0.790 - 1TET C2 3 3.858 2.730 0.555 - 1TET C3 4 3.993 2.769 0.548 - 1TET C4 5 4.070 2.752 0.431 - 1TET C5 6 4.014 2.696 0.316 - 1TET C6 7 4.091 2.664 0.200 - 1TET C7 8 4.174 2.752 0.126 - 1TET C8 9 4.262 2.702 0.022 - 1TET C9 10 4.268 2.567 -0.005 - 1TET O2 11 4.339 2.518 -0.111 - 1TET C10 12 4.413 2.401 -0.088 - 1TET C11 13 4.170 2.483 0.059 - 1TET C12 14 4.085 2.528 0.157 - 1TET C13 15 4.172 2.900 0.137 - 1TET C14 16 4.285 2.978 0.133 - 1TET C15 17 4.270 3.109 0.145 - 1TET C16 18 4.148 3.171 0.160 - 1TET C17 19 4.029 3.097 0.162 - 1TET C18 20 4.041 2.961 0.146 - 1TET C19 21 3.891 3.148 0.180 - 1TET N1 22 3.850 3.201 0.054 - 1TET C20 23 3.874 3.252 0.290 - 1TET C21 24 3.879 2.677 0.318 - 1TET C22 25 3.802 2.693 0.436 - 1TET H1 26 4.039 2.828 0.627 - 1TET H2 27 4.176 2.774 0.435 - 1TET H3 28 4.328 2.769 -0.033 - 1TET H4 29 4.359 2.307 -0.072 - 1TET H5 30 4.473 2.415 0.002 - 1TET H6 31 4.476 2.380 -0.175 - 1TET H7 32 4.171 2.379 0.029 - 1TET H8 33 4.020 2.456 0.208 - 1TET H9 34 4.382 2.930 0.123 - 1TET H10 35 4.365 3.161 0.155 - 1TET H11 36 4.145 3.279 0.165 - 1TET H12 37 3.955 2.895 0.141 - 1TET H13 38 3.831 3.062 0.212 - 1TET H14 39 3.865 3.300 0.037 - 1TET H15 40 3.931 3.347 0.283 - 1TET H16 41 3.901 3.218 0.390 - 1TET H17 42 3.770 3.284 0.295 - 1TET H18 43 3.823 2.647 0.232 - 1TET H19 44 3.696 2.675 0.422 - 2TET C23 45 3.798 3.144 -0.056 - 2TET O3 46 3.765 3.033 -0.045 - 2TET C24 47 3.754 3.234 -0.168 - 2TET C25 48 3.807 3.363 -0.195 - 2TET C26 49 3.747 3.439 -0.300 - 2TET C27 50 3.649 3.389 -0.387 - 2TET C28 51 3.595 3.470 -0.490 - 2TET C29 52 3.677 3.551 -0.573 - 2TET C30 53 3.612 3.631 -0.664 - 2TET C31 54 3.469 3.628 -0.686 - 2TET O4 55 3.404 3.695 -0.786 - 2TET C32 56 3.477 3.724 -0.902 - 2TET C33 57 3.390 3.550 -0.600 - 2TET C34 58 3.455 3.472 -0.501 - 2TET C35 59 3.828 3.541 -0.574 - 2TET C36 60 3.894 3.414 -0.573 - 2TET C37 61 4.033 3.412 -0.599 - 2TET C38 62 4.104 3.537 -0.608 - 2TET C39 63 4.043 3.660 -0.606 - 2TET C40 64 3.902 3.664 -0.590 - 2TET C41 65 4.133 3.785 -0.619 - 2TET N2 66 4.132 3.856 -0.494 - 2TET C42 67 4.070 3.881 -0.727 - 2TET C43 68 3.611 3.260 -0.370 - 2TET C44 69 3.660 3.184 -0.261 - 2TET H20 70 3.885 3.399 -0.127 - 2TET H21 71 3.763 3.548 -0.303 - 2TET H22 72 3.674 3.694 -0.728 - 2TET H23 73 3.523 3.634 -0.943 - 2TET H24 74 3.547 3.805 -0.881 - 2TET H25 75 3.408 3.769 -0.974 - 2TET H26 76 3.285 3.534 -0.619 - 2TET H27 77 3.390 3.410 -0.441 - 2TET H28 78 3.832 3.327 -0.557 - 2TET H29 79 4.075 3.313 -0.605 - 2TET H30 80 4.212 3.527 -0.618 - 2TET H31 81 3.846 3.757 -0.594 - 2TET H32 82 4.231 3.756 -0.655 - 2TET H33 83 4.057 3.837 -0.428 - 2TET H34 84 4.043 3.820 -0.814 - 2TET H35 85 4.143 3.956 -0.760 - 2TET H36 86 3.980 3.924 -0.683 - 2TET H37 87 3.545 3.211 -0.442 - 2TET H38 88 3.613 3.088 -0.248 - 3TET C45 89 4.254 3.900 -0.445 - 3TET O5 90 4.350 3.908 -0.520 - 3TET C46 91 4.268 3.948 -0.305 - 3TET C47 92 4.157 3.962 -0.219 - 3TET C48 93 4.168 4.027 -0.096 - 3TET C49 94 4.291 4.074 -0.051 - 3TET C50 95 4.304 4.131 0.084 - 3TET C51 96 4.309 4.050 0.197 - 3TET C52 97 4.318 4.107 0.328 - 3TET C53 98 4.338 4.248 0.341 - 3TET O6 99 4.353 4.293 0.469 - 3TET C54 100 4.441 4.414 0.485 - 3TET C55 101 4.340 4.327 0.226 - 3TET C56 102 4.318 4.271 0.102 - 3TET C57 103 4.300 3.903 0.188 - 3TET C58 104 4.394 3.817 0.127 - 3TET C59 105 4.368 3.688 0.112 - 3TET C60 106 4.256 3.630 0.163 - 3TET C61 107 4.161 3.707 0.230 - 3TET C62 108 4.186 3.844 0.242 - 3TET C63 109 4.038 3.642 0.290 - 3TET N3 110 3.912 3.694 0.229 - 3TET C64 111 4.033 3.655 0.446 - 3TET C65 112 4.404 4.053 -0.132 - 3TET C66 113 4.393 3.993 -0.264 - 3TET H39 114 4.059 3.935 -0.256 - 3TET H40 115 4.078 4.042 -0.036 - 3TET H41 116 4.313 4.038 0.412 - 3TET H42 117 4.463 4.433 0.590 - 3TET H43 118 4.385 4.499 0.446 - 3TET H44 119 4.534 4.403 0.429 - 3TET H45 120 4.364 4.432 0.239 - 3TET H46 121 4.328 4.329 0.010 - 3TET H47 122 4.483 3.867 0.090 - 3TET H48 123 4.439 3.613 0.075 - 3TET H49 124 4.244 3.522 0.160 - 3TET H50 125 4.103 3.899 0.287 - 3TET H51 126 4.048 3.534 0.275 - 3TET H52 127 3.896 3.795 0.223 - 3TET H53 128 3.934 3.622 0.480 - 3TET H54 129 4.055 3.758 0.478 - 3TET H55 130 4.111 3.591 0.486 - 3TET H56 131 4.502 4.086 -0.097 - 3TET H57 132 4.479 3.998 -0.328 - 4TET C67 133 3.858 3.634 0.115 - 4TET O7 134 3.882 3.515 0.094 - 4TET C68 135 3.772 3.710 0.023 - 4TET C69 136 3.662 3.649 -0.037 - 4TET C70 137 3.584 3.724 -0.131 - 4TET C71 138 3.623 3.856 -0.167 - 4TET C72 139 3.546 3.922 -0.262 - 4TET C73 140 3.489 4.052 -0.245 - 4TET C74 141 3.410 4.109 -0.343 - 4TET C75 142 3.383 4.040 -0.462 - 4TET O8 143 3.307 4.113 -0.556 - 4TET C76 144 3.275 4.049 -0.676 - 4TET C77 145 3.432 3.911 -0.484 - 4TET C78 146 3.513 3.854 -0.386 - 4TET C79 147 3.501 4.145 -0.128 - 4TET C80 148 3.504 4.285 -0.152 - 4TET C81 149 3.521 4.372 -0.045 - 4TET C82 150 3.523 4.326 0.084 - 4TET C83 151 3.512 4.191 0.117 - 4TET C84 152 3.497 4.106 0.008 - 4TET C85 153 3.497 4.141 0.260 - 4TET N4 154 3.585 4.034 0.286 - 4TET C86 155 3.359 4.088 0.293 - 4TET C87 156 3.729 3.914 -0.106 - 4TET C88 157 3.803 3.841 -0.009 - 4TET H58 158 3.641 3.545 -0.013 - 4TET H59 159 3.493 3.684 -0.173 - 4TET H60 160 3.352 4.199 -0.332 - 4TET H61 161 3.200 4.103 -0.735 - 4TET H62 162 3.238 3.948 -0.657 - 4TET H63 163 3.366 4.033 -0.735 - 4TET H64 164 3.409 3.865 -0.580 - 4TET H65 165 3.561 3.759 -0.398 - 4TET H66 166 3.494 4.327 -0.253 - 4TET H67 167 3.530 4.479 -0.064 - 4TET H68 168 3.535 4.399 0.164 - 4TET H69 169 3.488 4.000 0.036 - 4TET H70 170 3.508 4.224 0.331 - 4TET H71 171 3.554 3.947 0.244 - 4TET H72 172 3.341 4.068 0.399 - 4TET H73 173 3.342 3.992 0.244 - 4TET H74 174 3.284 4.154 0.250 - 4TET H75 175 3.766 4.011 -0.136 - 4TET H76 176 3.882 3.896 0.040 - 5CAP C89 177 3.572 2.736 0.788 - 5CAP O9 178 3.644 2.738 0.670 - 5CAP H77 179 3.589 2.817 0.859 - 5CAP H78 180 3.596 2.641 0.836 - 5CAP H79 181 3.467 2.726 0.755 - 6CAP C90 182 3.955 4.184 0.188 - 6CAP C91 183 3.890 4.235 0.316 - 6CAP C92 184 3.885 4.394 0.316 - 6CAP C93 185 3.976 4.182 0.430 - 6CAP O10 186 3.754 4.188 0.334 - 6CAP C94 187 3.719 4.059 0.302 - 6CAP O11 188 3.796 3.965 0.277 - 6CAP H80 189 3.970 4.075 0.180 - 6CAP H81 190 4.056 4.224 0.183 - 6CAP H82 191 3.904 4.222 0.100 - 6CAP H83 192 3.865 4.430 0.416 - 6CAP H84 193 3.809 4.415 0.239 - 6CAP H85 194 3.977 4.437 0.276 - 6CAP H86 195 3.929 4.198 0.527 - 6CAP H87 196 3.993 4.073 0.421 - 6CAP H88 197 4.071 4.235 0.427 - 4.37138 4.37138 4.37138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 98000.0 - 197 - 1TET C1 1 3.769 2.820 0.673 - 1TET O1 2 3.798 2.924 0.741 - 1TET C2 3 3.859 2.791 0.558 - 1TET C3 4 3.967 2.873 0.523 - 1TET C4 5 4.074 2.832 0.440 - 1TET C5 6 4.058 2.715 0.365 - 1TET C6 7 4.153 2.673 0.265 - 1TET C7 8 4.221 2.763 0.186 - 1TET C8 9 4.325 2.702 0.102 - 1TET C9 10 4.361 2.569 0.090 - 1TET O2 11 4.466 2.534 0.012 - 1TET C10 12 4.519 2.403 0.052 - 1TET C11 13 4.287 2.486 0.174 - 1TET C12 14 4.189 2.536 0.255 - 1TET C13 15 4.195 2.912 0.164 - 1TET C14 16 4.289 3.008 0.129 - 1TET C15 17 4.248 3.144 0.103 - 1TET C16 18 4.109 3.185 0.107 - 1TET C17 19 4.017 3.087 0.138 - 1TET C18 20 4.059 2.953 0.164 - 1TET C19 21 3.866 3.109 0.146 - 1TET N1 22 3.822 3.186 0.027 - 1TET C20 23 3.824 3.169 0.275 - 1TET C21 24 3.935 2.639 0.382 - 1TET C22 25 3.837 2.679 0.476 - 1TET H1 26 3.989 2.960 0.582 - 1TET H2 27 4.170 2.884 0.435 - 1TET H3 28 4.368 2.772 0.031 - 1TET H4 29 4.606 2.373 -0.008 - 1TET H5 30 4.451 2.322 0.027 - 1TET H6 31 4.541 2.397 0.159 - 1TET H7 32 4.311 2.381 0.186 - 1TET H8 33 4.142 2.469 0.326 - 1TET H9 34 4.395 2.986 0.125 - 1TET H10 35 4.329 3.203 0.060 - 1TET H11 36 4.068 3.280 0.075 - 1TET H12 37 3.982 2.878 0.172 - 1TET H13 38 3.812 3.013 0.144 - 1TET H14 39 3.842 3.287 0.028 - 1TET H15 40 3.718 3.167 0.302 - 1TET H16 41 3.850 3.275 0.277 - 1TET H17 42 3.875 3.119 0.359 - 1TET H18 43 3.923 2.557 0.313 - 1TET H19 44 3.754 2.611 0.487 - 2TET C23 45 3.786 3.130 -0.098 - 2TET O3 46 3.790 3.006 -0.110 - 2TET C24 47 3.731 3.218 -0.204 - 2TET C25 48 3.770 3.356 -0.218 - 2TET C26 49 3.725 3.430 -0.328 - 2TET C27 50 3.638 3.381 -0.420 - 2TET C28 51 3.584 3.469 -0.531 - 2TET C29 52 3.664 3.552 -0.619 - 2TET C30 53 3.589 3.641 -0.706 - 2TET C31 54 3.451 3.647 -0.713 - 2TET O4 55 3.366 3.726 -0.788 - 2TET C32 56 3.432 3.759 -0.908 - 2TET C33 57 3.381 3.568 -0.622 - 2TET C34 58 3.447 3.478 -0.534 - 2TET C35 59 3.810 3.547 -0.623 - 2TET C36 60 3.876 3.421 -0.623 - 2TET C37 61 4.018 3.412 -0.627 - 2TET C38 62 4.090 3.529 -0.638 - 2TET C39 63 4.025 3.651 -0.637 - 2TET C40 64 3.888 3.661 -0.620 - 2TET C41 65 4.114 3.772 -0.648 - 2TET N2 66 4.131 3.825 -0.514 - 2TET C42 67 4.047 3.883 -0.729 - 2TET C43 68 3.596 3.244 -0.408 - 2TET C44 69 3.644 3.170 -0.298 - 2TET H20 70 3.841 3.402 -0.150 - 2TET H21 71 3.761 3.532 -0.331 - 2TET H22 72 3.655 3.702 -0.767 - 2TET H23 73 3.358 3.792 -0.982 - 2TET H24 74 3.483 3.671 -0.949 - 2TET H25 75 3.504 3.841 -0.891 - 2TET H26 76 3.272 3.573 -0.620 - 2TET H27 77 3.395 3.414 -0.464 - 2TET H28 78 3.822 3.327 -0.621 - 2TET H29 79 4.066 3.315 -0.624 - 2TET H30 80 4.197 3.525 -0.657 - 2TET H31 81 3.839 3.758 -0.612 - 2TET H32 82 4.207 3.741 -0.697 - 2TET H33 83 4.047 3.824 -0.455 - 2TET H34 84 3.966 3.921 -0.666 - 2TET H35 85 3.999 3.847 -0.820 - 2TET H36 86 4.115 3.964 -0.757 - 2TET H37 87 3.528 3.198 -0.479 - 2TET H38 88 3.617 3.065 -0.290 - 3TET C45 89 4.238 3.906 -0.472 - 3TET O5 90 4.339 3.902 -0.536 - 3TET C46 91 4.244 3.961 -0.340 - 3TET C47 92 4.159 3.928 -0.235 - 3TET C48 93 4.165 3.982 -0.109 - 3TET C49 94 4.263 4.069 -0.077 - 3TET C50 95 4.291 4.105 0.062 - 3TET C51 96 4.280 4.013 0.170 - 3TET C52 97 4.304 4.060 0.297 - 3TET C53 98 4.365 4.179 0.326 - 3TET O6 99 4.388 4.203 0.460 - 3TET C54 100 4.448 4.330 0.497 - 3TET C55 101 4.373 4.274 0.222 - 3TET C56 102 4.330 4.236 0.089 - 3TET C57 103 4.252 3.868 0.158 - 3TET C58 104 4.324 3.784 0.069 - 3TET C59 105 4.285 3.651 0.054 - 3TET C60 106 4.178 3.599 0.123 - 3TET C61 107 4.110 3.670 0.223 - 3TET C62 108 4.144 3.812 0.236 - 3TET C63 109 3.983 3.613 0.291 - 3TET N3 110 3.869 3.666 0.214 - 3TET C64 111 3.973 3.644 0.442 - 3TET C65 112 4.349 4.114 -0.184 - 3TET C66 113 4.343 4.056 -0.306 - 3TET H39 114 4.078 3.857 -0.234 - 3TET H40 115 4.105 3.946 -0.027 - 3TET H41 116 4.284 3.993 0.380 - 3TET H42 117 4.380 4.415 0.486 - 3TET H43 118 4.540 4.348 0.440 - 3TET H44 119 4.478 4.322 0.602 - 3TET H45 120 4.400 4.378 0.234 - 3TET H46 121 4.348 4.309 0.010 - 3TET H47 122 4.402 3.826 0.005 - 3TET H48 123 4.329 3.596 -0.028 - 3TET H49 124 4.151 3.495 0.106 - 3TET H50 125 4.089 3.882 0.296 - 3TET H51 126 3.979 3.504 0.282 - 3TET H52 127 3.856 3.766 0.226 - 3TET H53 128 3.869 3.626 0.468 - 3TET H54 129 3.982 3.752 0.459 - 3TET H55 130 4.037 3.584 0.506 - 3TET H56 131 4.429 4.183 -0.162 - 3TET H57 132 4.413 4.084 -0.384 - 4TET C67 133 3.821 3.606 0.097 - 4TET O7 134 3.831 3.484 0.081 - 4TET C68 135 3.749 3.690 0.005 - 4TET C69 136 3.634 3.647 -0.065 - 4TET C70 137 3.563 3.724 -0.166 - 4TET C71 138 3.607 3.855 -0.190 - 4TET C72 139 3.534 3.942 -0.288 - 4TET C73 140 3.509 4.079 -0.273 - 4TET C74 141 3.448 4.145 -0.376 - 4TET C75 142 3.418 4.080 -0.501 - 4TET O8 143 3.353 4.142 -0.606 - 4TET C76 144 3.285 4.262 -0.569 - 4TET C77 145 3.447 3.947 -0.513 - 4TET C78 146 3.506 3.875 -0.408 - 4TET C79 147 3.538 4.161 -0.155 - 4TET C80 148 3.583 4.291 -0.163 - 4TET C81 149 3.602 4.375 -0.055 - 4TET C82 150 3.584 4.325 0.070 - 4TET C83 151 3.540 4.188 0.092 - 4TET C84 152 3.517 4.115 -0.023 - 4TET C85 153 3.519 4.117 0.230 - 4TET N4 154 3.629 4.019 0.237 - 4TET C86 155 3.384 4.043 0.249 - 4TET C87 156 3.714 3.901 -0.112 - 4TET C88 157 3.792 3.822 -0.020 - 4TET H58 158 3.598 3.548 -0.045 - 4TET H59 159 3.480 3.684 -0.224 - 4TET H60 160 3.420 4.247 -0.348 - 4TET H61 161 3.353 4.346 -0.549 - 4TET H62 162 3.220 4.245 -0.483 - 4TET H63 163 3.214 4.293 -0.646 - 4TET H64 164 3.423 3.898 -0.607 - 4TET H65 165 3.532 3.770 -0.423 - 4TET H66 166 3.613 4.327 -0.261 - 4TET H67 167 3.640 4.476 -0.069 - 4TET H68 168 3.596 4.391 0.155 - 4TET H69 169 3.492 4.010 -0.009 - 4TET H70 170 3.530 4.182 0.317 - 4TET H71 171 3.602 3.921 0.231 - 4TET H72 172 3.298 4.109 0.235 - 4TET H73 173 3.371 3.998 0.347 - 4TET H74 174 3.380 3.967 0.170 - 4TET H75 175 3.754 4.002 -0.126 - 4TET H76 176 3.869 3.872 0.037 - 5CAP C89 177 3.588 2.759 0.813 - 5CAP O9 178 3.675 2.732 0.697 - 5CAP H77 179 3.524 2.847 0.806 - 5CAP H78 180 3.638 2.757 0.910 - 5CAP H79 181 3.520 2.675 0.828 - 6CAP C90 182 3.999 4.221 0.249 - 6CAP C91 183 3.904 4.217 0.371 - 6CAP C92 184 3.880 4.360 0.424 - 6CAP C93 185 3.973 4.141 0.489 - 6CAP O10 186 3.771 4.163 0.342 - 6CAP C94 187 3.755 4.040 0.292 - 6CAP O11 188 3.830 3.947 0.307 - 6CAP H80 189 4.095 4.262 0.279 - 6CAP H81 190 3.962 4.296 0.177 - 6CAP H82 191 4.001 4.123 0.199 - 6CAP H83 192 3.978 4.409 0.437 - 6CAP H84 193 3.821 4.363 0.515 - 6CAP H85 194 3.828 4.417 0.347 - 6CAP H86 195 4.002 4.041 0.457 - 6CAP H87 196 4.069 4.186 0.518 - 6CAP H88 197 3.915 4.144 0.581 - 4.36410 4.36410 4.36410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 100000.0 - 197 - 1TET C1 1 4.538 3.205 0.078 - 1TET O1 2 4.649 3.199 0.136 - 1TET C2 3 4.453 3.085 0.095 - 1TET C3 4 4.484 2.978 0.178 - 1TET C4 5 4.400 2.870 0.187 - 1TET C5 6 4.272 2.869 0.124 - 1TET C6 7 4.172 2.762 0.141 - 1TET C7 8 4.034 2.773 0.177 - 1TET C8 9 3.953 2.662 0.177 - 1TET C9 10 4.007 2.533 0.140 - 1TET O2 11 3.918 2.426 0.150 - 1TET C10 12 3.978 2.298 0.147 - 1TET C11 13 4.144 2.524 0.102 - 1TET C12 14 4.219 2.636 0.099 - 1TET C13 15 3.974 2.904 0.226 - 1TET C14 16 4.054 2.987 0.306 - 1TET C15 17 4.006 3.114 0.352 - 1TET C16 18 3.874 3.146 0.319 - 1TET C17 19 3.794 3.069 0.239 - 1TET C18 20 3.848 2.949 0.184 - 1TET C19 21 3.653 3.113 0.202 - 1TET N1 22 3.659 3.194 0.078 - 1TET C20 23 3.595 3.199 0.314 - 1TET C21 24 4.239 2.976 0.045 - 1TET C22 25 4.331 3.081 0.024 - 1TET H1 26 4.578 2.981 0.233 - 1TET H2 27 4.424 2.787 0.251 - 1TET H3 28 3.849 2.671 0.207 - 1TET H4 29 4.030 2.287 0.051 - 1TET H5 30 3.911 2.213 0.154 - 1TET H6 31 4.052 2.287 0.227 - 1TET H7 32 4.194 2.434 0.069 - 1TET H8 33 4.321 2.625 0.069 - 1TET H9 34 4.153 2.958 0.343 - 1TET H10 35 4.063 3.182 0.414 - 1TET H11 36 3.841 3.243 0.355 - 1TET H12 37 3.787 2.892 0.115 - 1TET H13 38 3.594 3.023 0.184 - 1TET H14 39 3.703 3.286 0.074 - 1TET H15 40 3.488 3.211 0.298 - 1TET H16 41 3.648 3.295 0.312 - 1TET H17 42 3.609 3.151 0.412 - 1TET H18 43 4.144 2.983 -0.007 - 1TET H19 44 4.306 3.161 -0.045 - 2TET C23 45 3.616 3.149 -0.047 - 2TET O3 46 3.546 3.047 -0.049 - 2TET C24 47 3.641 3.225 -0.171 - 2TET C25 48 3.707 3.350 -0.177 - 2TET C26 49 3.716 3.426 -0.290 - 2TET C27 50 3.657 3.375 -0.410 - 2TET C28 51 3.647 3.461 -0.535 - 2TET C29 52 3.764 3.523 -0.587 - 2TET C30 53 3.740 3.611 -0.692 - 2TET C31 54 3.609 3.641 -0.741 - 2TET O4 55 3.607 3.744 -0.830 - 2TET C32 56 3.481 3.781 -0.891 - 2TET C33 57 3.498 3.581 -0.689 - 2TET C34 58 3.523 3.495 -0.579 - 2TET C35 59 3.903 3.495 -0.547 - 2TET C36 60 3.950 3.365 -0.525 - 2TET C37 61 4.081 3.335 -0.487 - 2TET C38 62 4.172 3.440 -0.484 - 2TET C39 63 4.140 3.572 -0.517 - 2TET C40 64 4.002 3.592 -0.544 - 2TET C41 65 4.249 3.675 -0.512 - 2TET N2 66 4.247 3.734 -0.381 - 2TET C42 67 4.219 3.782 -0.611 - 2TET C43 68 3.600 3.248 -0.415 - 2TET C44 69 3.590 3.176 -0.295 - 2TET H20 70 3.742 3.399 -0.088 - 2TET H21 71 3.768 3.521 -0.287 - 2TET H22 72 3.826 3.666 -0.732 - 2TET H23 73 3.413 3.815 -0.812 - 2TET H24 74 3.446 3.697 -0.950 - 2TET H25 75 3.496 3.862 -0.962 - 2TET H26 76 3.394 3.593 -0.721 - 2TET H27 77 3.442 3.446 -0.525 - 2TET H28 78 3.879 3.283 -0.537 - 2TET H29 79 4.106 3.230 -0.469 - 2TET H30 80 4.275 3.412 -0.466 - 2TET H31 81 3.973 3.696 -0.554 - 2TET H32 82 4.343 3.624 -0.536 - 2TET H33 83 4.156 3.752 -0.339 - 2TET H34 84 4.186 3.740 -0.705 - 2TET H35 85 4.308 3.847 -0.620 - 2TET H36 86 4.139 3.845 -0.572 - 2TET H37 87 3.551 3.209 -0.504 - 2TET H38 88 3.520 3.093 -0.288 - 3TET C45 89 4.359 3.790 -0.323 - 3TET O5 90 4.465 3.786 -0.377 - 3TET C46 91 4.356 3.860 -0.190 - 3TET C47 92 4.237 3.863 -0.114 - 3TET C48 93 4.238 3.920 0.012 - 3TET C49 94 4.353 3.975 0.067 - 3TET C50 95 4.344 4.023 0.204 - 3TET C51 96 4.290 3.941 0.315 - 3TET C52 97 4.280 3.996 0.445 - 3TET C53 98 4.336 4.121 0.473 - 3TET O6 99 4.335 4.171 0.608 - 3TET C54 100 4.435 4.264 0.643 - 3TET C55 101 4.405 4.187 0.368 - 3TET C56 102 4.404 4.147 0.235 - 3TET C57 103 4.239 3.805 0.294 - 3TET C58 104 4.324 3.701 0.239 - 3TET C59 105 4.271 3.575 0.219 - 3TET C60 106 4.132 3.557 0.232 - 3TET C61 107 4.054 3.653 0.301 - 3TET C62 108 4.106 3.780 0.327 - 3TET C63 109 3.904 3.623 0.329 - 3TET N3 110 3.823 3.680 0.224 - 3TET C64 111 3.853 3.671 0.469 - 3TET C65 112 4.465 3.986 -0.015 - 3TET C66 113 4.468 3.927 -0.143 - 3TET H39 114 4.151 3.807 -0.148 - 3TET H40 115 4.146 3.922 0.072 - 3TET H41 116 4.237 3.939 0.527 - 3TET H42 117 4.539 4.231 0.631 - 3TET H43 118 4.424 4.289 0.749 - 3TET H44 119 4.408 4.360 0.600 - 3TET H45 120 4.453 4.282 0.384 - 3TET H46 121 4.445 4.205 0.153 - 3TET H47 122 4.426 3.728 0.211 - 3TET H48 123 4.326 3.493 0.173 - 3TET H49 124 4.094 3.466 0.188 - 3TET H50 125 4.044 3.853 0.378 - 3TET H51 126 3.898 3.514 0.335 - 3TET H52 127 3.814 3.783 0.222 - 3TET H53 128 3.922 3.650 0.550 - 3TET H54 129 3.758 3.625 0.500 - 3TET H55 130 3.843 3.781 0.466 - 3TET H56 131 4.561 4.020 0.022 - 3TET H57 132 4.558 3.931 -0.204 - 4TET C67 133 3.737 3.615 0.144 - 4TET O7 134 3.728 3.496 0.159 - 4TET C68 135 3.663 3.686 0.042 - 4TET C69 136 3.541 3.636 -0.006 - 4TET C70 137 3.470 3.697 -0.106 - 4TET C71 138 3.517 3.817 -0.164 - 4TET C72 139 3.437 3.881 -0.276 - 4TET C73 140 3.407 4.020 -0.279 - 4TET C74 141 3.346 4.078 -0.391 - 4TET C75 142 3.318 3.999 -0.508 - 4TET O8 143 3.259 4.055 -0.620 - 4TET C76 144 3.223 4.194 -0.628 - 4TET C77 145 3.357 3.865 -0.507 - 4TET C78 146 3.408 3.810 -0.394 - 4TET C79 147 3.430 4.110 -0.167 - 4TET C80 148 3.487 4.233 -0.190 - 4TET C81 149 3.527 4.311 -0.084 - 4TET C82 150 3.494 4.275 0.047 - 4TET C83 151 3.436 4.155 0.073 - 4TET C84 152 3.408 4.069 -0.033 - 4TET C85 153 3.418 4.115 0.218 - 4TET N4 154 3.509 4.007 0.244 - 4TET C86 155 3.273 4.069 0.242 - 4TET C87 156 3.633 3.874 -0.111 - 4TET C88 157 3.701 3.814 -0.005 - 4TET H58 158 3.495 3.547 0.032 - 4TET H59 159 3.378 3.649 -0.135 - 4TET H60 160 3.292 4.170 -0.371 - 4TET H61 161 3.130 4.197 -0.570 - 4TET H62 162 3.212 4.223 -0.733 - 4TET H63 163 3.289 4.269 -0.584 - 4TET H64 164 3.338 3.798 -0.590 - 4TET H65 165 3.439 3.706 -0.402 - 4TET H66 166 3.525 4.257 -0.289 - 4TET H67 167 3.589 4.397 -0.105 - 4TET H68 168 3.512 4.346 0.128 - 4TET H69 169 3.367 3.971 -0.017 - 4TET H70 170 3.438 4.205 0.278 - 4TET H71 171 3.496 3.918 0.195 - 4TET H72 172 3.204 4.153 0.233 - 4TET H73 173 3.260 4.024 0.342 - 4TET H74 174 3.251 3.991 0.169 - 4TET H75 175 3.665 3.970 -0.148 - 4TET H76 176 3.791 3.862 0.033 - 5CAP C89 177 4.599 3.416 -0.008 - 5CAP O9 178 4.500 3.307 -0.001 - 5CAP H77 179 4.689 3.382 -0.061 - 5CAP H78 180 4.632 3.439 0.094 - 5CAP H79 181 4.558 3.502 -0.061 - 6CAP C90 182 3.899 4.128 0.435 - 6CAP C91 183 3.807 4.198 0.338 - 6CAP C92 184 3.879 4.193 0.195 - 6CAP C93 185 3.797 4.341 0.378 - 6CAP O10 186 3.672 4.146 0.342 - 6CAP C94 187 3.642 4.025 0.284 - 6CAP O11 188 3.719 3.932 0.272 - 6CAP H80 189 3.995 4.181 0.431 - 6CAP H81 190 3.920 4.026 0.401 - 6CAP H82 191 3.865 4.123 0.539 - 6CAP H83 192 3.973 4.248 0.188 - 6CAP H84 193 3.809 4.230 0.118 - 6CAP H85 194 3.908 4.092 0.164 - 6CAP H86 195 3.901 4.370 0.377 - 6CAP H87 196 3.744 4.410 0.311 - 6CAP H88 197 3.757 4.355 0.479 - 4.36503 4.36503 4.36503 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 106000.0 - 197 - 1TET C1 1 4.561 2.946 0.508 - 1TET O1 2 4.676 2.896 0.500 - 1TET C2 3 4.455 2.878 0.428 - 1TET C3 4 4.493 2.787 0.332 - 1TET C4 5 4.394 2.713 0.260 - 1TET C5 6 4.256 2.741 0.284 - 1TET C6 7 4.155 2.671 0.202 - 1TET C7 8 4.044 2.731 0.136 - 1TET C8 9 3.945 2.655 0.070 - 1TET C9 10 3.957 2.518 0.057 - 1TET O2 11 3.867 2.433 0.000 - 1TET C10 12 3.740 2.474 -0.059 - 1TET C11 13 4.072 2.458 0.111 - 1TET C12 14 4.164 2.533 0.182 - 1TET C13 15 4.021 2.876 0.131 - 1TET C14 16 4.117 2.960 0.076 - 1TET C15 17 4.094 3.097 0.066 - 1TET C16 18 3.973 3.151 0.112 - 1TET C17 19 3.869 3.064 0.165 - 1TET C18 20 3.901 2.931 0.180 - 1TET C19 21 3.724 3.113 0.190 - 1TET N1 22 3.683 3.195 0.078 - 1TET C20 23 3.727 3.196 0.318 - 1TET C21 24 4.217 2.839 0.374 - 1TET C22 25 4.320 2.908 0.445 - 1TET H1 26 4.599 2.769 0.316 - 1TET H2 27 4.431 2.636 0.193 - 1TET H3 28 3.858 2.702 0.026 - 1TET H4 29 3.702 2.390 -0.116 - 1TET H5 30 3.749 2.559 -0.127 - 1TET H6 31 3.667 2.502 0.018 - 1TET H7 32 4.079 2.350 0.099 - 1TET H8 33 4.241 2.479 0.237 - 1TET H9 34 4.216 2.920 0.058 - 1TET H10 35 4.172 3.164 0.034 - 1TET H11 36 3.948 3.254 0.086 - 1TET H12 37 3.828 2.866 0.229 - 1TET H13 38 3.660 3.025 0.203 - 1TET H14 39 3.704 3.294 0.089 - 1TET H15 40 3.628 3.238 0.333 - 1TET H16 41 3.798 3.279 0.311 - 1TET H17 42 3.750 3.130 0.402 - 1TET H18 43 4.115 2.868 0.396 - 1TET H19 44 4.292 2.992 0.507 - 2TET C23 45 3.651 3.142 -0.049 - 2TET O3 46 3.637 3.021 -0.051 - 2TET C24 47 3.641 3.222 -0.170 - 2TET C25 48 3.685 3.353 -0.181 - 2TET C26 49 3.678 3.431 -0.297 - 2TET C27 50 3.618 3.374 -0.412 - 2TET C28 51 3.613 3.447 -0.545 - 2TET C29 52 3.718 3.524 -0.605 - 2TET C30 53 3.684 3.599 -0.718 - 2TET C31 54 3.553 3.594 -0.776 - 2TET O4 55 3.519 3.649 -0.895 - 2TET C32 56 3.589 3.769 -0.943 - 2TET C33 57 3.453 3.526 -0.712 - 2TET C34 58 3.487 3.445 -0.600 - 2TET C35 59 3.862 3.528 -0.568 - 2TET C36 60 3.927 3.409 -0.516 - 2TET C37 61 4.063 3.412 -0.485 - 2TET C38 62 4.142 3.531 -0.508 - 2TET C39 63 4.083 3.644 -0.555 - 2TET C40 64 3.944 3.640 -0.582 - 2TET C41 65 4.162 3.769 -0.573 - 2TET N2 66 4.170 3.835 -0.442 - 2TET C42 67 4.139 3.872 -0.679 - 2TET C43 68 3.568 3.243 -0.407 - 2TET C44 69 3.579 3.170 -0.286 - 2TET H20 70 3.730 3.396 -0.091 - 2TET H21 71 3.718 3.530 -0.302 - 2TET H22 72 3.755 3.656 -0.779 - 2TET H23 73 3.692 3.754 -0.976 - 2TET H24 74 3.588 3.852 -0.871 - 2TET H25 75 3.530 3.802 -1.030 - 2TET H26 76 3.349 3.529 -0.741 - 2TET H27 77 3.408 3.398 -0.542 - 2TET H28 78 3.871 3.319 -0.494 - 2TET H29 79 4.115 3.329 -0.440 - 2TET H30 80 4.250 3.529 -0.492 - 2TET H31 81 3.892 3.731 -0.610 - 2TET H32 82 4.261 3.730 -0.602 - 2TET H33 83 4.102 3.807 -0.371 - 2TET H34 84 4.043 3.921 -0.670 - 2TET H35 85 4.151 3.815 -0.773 - 2TET H36 86 4.215 3.951 -0.669 - 2TET H37 87 3.516 3.195 -0.490 - 2TET H38 88 3.547 3.066 -0.280 - 3TET C45 89 4.284 3.887 -0.388 - 3TET O5 90 4.384 3.910 -0.452 - 3TET C46 91 4.282 3.920 -0.244 - 3TET C47 92 4.173 3.979 -0.182 - 3TET C48 93 4.169 4.014 -0.045 - 3TET C49 94 4.285 3.997 0.032 - 3TET C50 95 4.284 4.051 0.172 - 3TET C51 96 4.237 3.973 0.281 - 3TET C52 97 4.225 4.032 0.405 - 3TET C53 98 4.258 4.166 0.428 - 3TET O6 99 4.221 4.221 0.553 - 3TET C54 100 4.255 4.357 0.578 - 3TET C55 101 4.316 4.236 0.320 - 3TET C56 102 4.316 4.182 0.191 - 3TET C57 103 4.205 3.829 0.268 - 3TET C58 104 4.297 3.731 0.226 - 3TET C59 105 4.259 3.598 0.232 - 3TET C60 106 4.126 3.559 0.267 - 3TET C61 107 4.034 3.653 0.308 - 3TET C62 108 4.075 3.791 0.296 - 3TET C63 109 3.889 3.621 0.345 - 3TET N3 110 3.803 3.679 0.244 - 3TET C64 111 3.859 3.668 0.483 - 3TET C65 112 4.399 3.948 -0.031 - 3TET C66 113 4.395 3.907 -0.167 - 3TET H39 114 4.089 3.994 -0.250 - 3TET H40 115 4.081 4.062 -0.003 - 3TET H41 116 4.182 3.975 0.487 - 3TET H42 117 4.229 4.381 0.682 - 3TET H43 118 4.190 4.419 0.516 - 3TET H44 119 4.358 4.389 0.563 - 3TET H45 120 4.339 4.341 0.335 - 3TET H46 121 4.354 4.241 0.109 - 3TET H47 122 4.399 3.760 0.208 - 3TET H48 123 4.333 3.523 0.206 - 3TET H49 124 4.102 3.454 0.269 - 3TET H50 125 4.001 3.869 0.316 - 3TET H51 126 3.871 3.513 0.343 - 3TET H52 127 3.809 3.780 0.230 - 3TET H53 128 3.905 3.599 0.552 - 3TET H54 129 3.752 3.658 0.508 - 3TET H55 130 3.879 3.774 0.504 - 3TET H56 131 4.487 3.937 0.033 - 3TET H57 132 4.488 3.871 -0.209 - 4TET C67 133 3.751 3.614 0.137 - 4TET O7 134 3.753 3.490 0.128 - 4TET C68 135 3.696 3.692 0.017 - 4TET C69 136 3.581 3.639 -0.054 - 4TET C70 137 3.539 3.712 -0.167 - 4TET C71 138 3.601 3.838 -0.206 - 4TET C72 139 3.540 3.916 -0.318 - 4TET C73 140 3.516 4.056 -0.314 - 4TET C74 141 3.479 4.116 -0.437 - 4TET C75 142 3.456 4.043 -0.557 - 4TET O8 143 3.404 4.100 -0.670 - 4TET C76 144 3.463 4.219 -0.717 - 4TET C77 145 3.485 3.907 -0.563 - 4TET C78 146 3.527 3.848 -0.441 - 4TET C79 147 3.524 4.137 -0.197 - 4TET C80 148 3.585 4.256 -0.201 - 4TET C81 149 3.598 4.338 -0.087 - 4TET C82 150 3.534 4.301 0.037 - 4TET C83 151 3.474 4.177 0.044 - 4TET C84 152 3.468 4.095 -0.074 - 4TET C85 153 3.426 4.120 0.177 - 4TET N4 154 3.525 4.016 0.217 - 4TET C86 155 3.283 4.059 0.166 - 4TET C87 156 3.714 3.878 -0.135 - 4TET C88 157 3.760 3.812 -0.025 - 4TET H58 158 3.533 3.548 -0.018 - 4TET H59 159 3.445 3.686 -0.215 - 4TET H60 160 3.461 4.223 -0.435 - 4TET H61 161 3.478 4.221 -0.825 - 4TET H62 162 3.565 4.223 -0.678 - 4TET H63 163 3.406 4.306 -0.683 - 4TET H64 164 3.475 3.858 -0.660 - 4TET H65 165 3.560 3.745 -0.441 - 4TET H66 166 3.625 4.297 -0.293 - 4TET H67 167 3.657 4.428 -0.093 - 4TET H68 168 3.550 4.367 0.122 - 4TET H69 169 3.413 4.002 -0.073 - 4TET H70 170 3.427 4.200 0.252 - 4TET H71 171 3.514 3.922 0.179 - 4TET H72 172 3.282 3.962 0.114 - 4TET H73 173 3.215 4.124 0.112 - 4TET H74 174 3.239 4.040 0.265 - 4TET H75 175 3.766 3.961 -0.181 - 4TET H76 176 3.842 3.856 0.030 - 5CAP C89 177 4.628 3.128 0.653 - 5CAP O9 178 4.524 3.057 0.579 - 5CAP H77 179 4.592 3.211 0.714 - 5CAP H78 180 4.702 3.160 0.581 - 5CAP H79 181 4.670 3.060 0.729 - 6CAP C90 182 3.895 4.190 0.230 - 6CAP C91 183 3.808 4.216 0.359 - 6CAP C92 184 3.793 4.358 0.378 - 6CAP C93 185 3.861 4.145 0.481 - 6CAP O10 186 3.670 4.170 0.321 - 6CAP C94 187 3.642 4.042 0.278 - 6CAP O11 188 3.719 3.946 0.281 - 6CAP H80 189 3.921 4.085 0.217 - 6CAP H81 190 3.987 4.249 0.230 - 6CAP H82 191 3.830 4.219 0.147 - 6CAP H83 192 3.728 4.372 0.465 - 6CAP H84 193 3.744 4.408 0.293 - 6CAP H85 194 3.888 4.405 0.404 - 6CAP H86 195 3.779 4.100 0.537 - 6CAP H87 196 3.930 4.067 0.447 - 6CAP H88 197 3.923 4.206 0.548 - 4.37071 4.37071 4.37071 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120000.0 - 197 - 1TET C1 1 4.279 3.056 0.772 - 1TET O1 2 4.394 3.065 0.813 - 1TET C2 3 4.250 2.979 0.646 - 1TET C3 4 4.346 2.899 0.583 - 1TET C4 5 4.321 2.836 0.458 - 1TET C5 6 4.193 2.832 0.399 - 1TET C6 7 4.174 2.736 0.292 - 1TET C7 8 4.096 2.779 0.177 - 1TET C8 9 4.052 2.677 0.090 - 1TET C9 10 4.101 2.550 0.097 - 1TET O2 11 4.070 2.464 -0.007 - 1TET C10 12 4.130 2.335 -0.014 - 1TET C11 13 4.177 2.511 0.215 - 1TET C12 14 4.211 2.603 0.308 - 1TET C13 15 4.049 2.910 0.148 - 1TET C14 16 4.140 3.015 0.153 - 1TET C15 17 4.103 3.142 0.115 - 1TET C16 18 3.971 3.168 0.080 - 1TET C17 19 3.868 3.064 0.070 - 1TET C18 20 3.909 2.934 0.110 - 1TET C19 21 3.723 3.085 0.027 - 1TET N1 22 3.705 3.190 -0.077 - 1TET C20 23 3.635 3.126 0.152 - 1TET C21 24 4.093 2.903 0.469 - 1TET C22 25 4.120 2.977 0.584 - 1TET H1 26 4.447 2.890 0.621 - 1TET H2 27 4.400 2.780 0.410 - 1TET H3 28 3.988 2.703 0.006 - 1TET H4 29 4.122 2.291 -0.114 - 1TET H5 30 4.095 2.268 0.065 - 1TET H6 31 4.238 2.349 -0.009 - 1TET H7 32 4.205 2.408 0.236 - 1TET H8 33 4.266 2.571 0.396 - 1TET H9 34 4.244 2.999 0.179 - 1TET H10 35 4.181 3.219 0.113 - 1TET H11 36 3.936 3.269 0.067 - 1TET H12 37 3.837 2.854 0.094 - 1TET H13 38 3.683 2.993 -0.014 - 1TET H14 39 3.719 3.287 -0.048 - 1TET H15 40 3.645 3.046 0.227 - 1TET H16 41 3.534 3.142 0.116 - 1TET H17 42 3.671 3.219 0.196 - 1TET H18 43 3.990 2.901 0.434 - 1TET H19 44 4.037 3.026 0.634 - 2TET C23 45 3.683 3.155 -0.210 - 2TET O3 46 3.675 3.039 -0.245 - 2TET C24 47 3.665 3.265 -0.313 - 2TET C25 48 3.713 3.397 -0.286 - 2TET C26 49 3.706 3.498 -0.389 - 2TET C27 50 3.632 3.471 -0.510 - 2TET C28 51 3.623 3.564 -0.623 - 2TET C29 52 3.737 3.617 -0.687 - 2TET C30 53 3.719 3.696 -0.801 - 2TET C31 54 3.591 3.719 -0.858 - 2TET O4 55 3.591 3.792 -0.974 - 2TET C32 56 3.480 3.766 -1.065 - 2TET C33 57 3.475 3.672 -0.790 - 2TET C34 58 3.492 3.596 -0.671 - 2TET C35 59 3.877 3.594 -0.651 - 2TET C36 60 3.927 3.464 -0.621 - 2TET C37 61 4.062 3.444 -0.594 - 2TET C38 62 4.147 3.554 -0.591 - 2TET C39 63 4.108 3.683 -0.627 - 2TET C40 64 3.977 3.700 -0.659 - 2TET C41 65 4.210 3.796 -0.638 - 2TET N2 66 4.213 3.860 -0.512 - 2TET C42 67 4.179 3.899 -0.745 - 2TET C43 68 3.574 3.346 -0.523 - 2TET C44 69 3.584 3.248 -0.426 - 2TET H20 70 3.767 3.418 -0.194 - 2TET H21 71 3.752 3.595 -0.375 - 2TET H22 72 3.811 3.724 -0.851 - 2TET H23 73 3.447 3.662 -1.054 - 2TET H24 74 3.513 3.792 -1.166 - 2TET H25 75 3.393 3.829 -1.049 - 2TET H26 76 3.376 3.690 -0.829 - 2TET H27 77 3.404 3.559 -0.621 - 2TET H28 78 3.863 3.376 -0.620 - 2TET H29 79 4.100 3.343 -0.577 - 2TET H30 80 4.254 3.535 -0.584 - 2TET H31 81 3.950 3.804 -0.670 - 2TET H32 82 4.307 3.754 -0.661 - 2TET H33 83 4.132 3.856 -0.450 - 2TET H34 84 4.268 3.962 -0.753 - 2TET H35 85 4.097 3.965 -0.713 - 2TET H36 86 4.144 3.842 -0.832 - 2TET H37 87 3.515 3.318 -0.609 - 2TET H38 88 3.537 3.151 -0.436 - 3TET C45 89 4.336 3.897 -0.451 - 3TET O5 90 4.440 3.897 -0.520 - 3TET C46 91 4.332 3.935 -0.306 - 3TET C47 92 4.233 3.897 -0.219 - 3TET C48 93 4.233 3.922 -0.084 - 3TET C49 94 4.339 3.998 -0.025 - 3TET C50 95 4.327 4.042 0.114 - 3TET C51 96 4.276 3.960 0.219 - 3TET C52 97 4.265 4.013 0.350 - 3TET C53 98 4.305 4.143 0.384 - 3TET O6 99 4.292 4.182 0.515 - 3TET C54 100 4.395 4.274 0.559 - 3TET C55 101 4.349 4.224 0.281 - 3TET C56 102 4.367 4.171 0.152 - 3TET C57 103 4.241 3.818 0.208 - 3TET C58 104 4.339 3.727 0.152 - 3TET C59 105 4.303 3.597 0.141 - 3TET C60 106 4.181 3.551 0.191 - 3TET C61 107 4.078 3.633 0.239 - 3TET C62 108 4.118 3.770 0.253 - 3TET C63 109 3.938 3.580 0.272 - 3TET N3 110 3.839 3.642 0.179 - 3TET C64 111 3.904 3.603 0.416 - 3TET C65 112 4.435 4.048 -0.112 - 3TET C66 113 4.440 4.010 -0.246 - 3TET H39 114 4.143 3.848 -0.257 - 3TET H40 115 4.144 3.888 -0.031 - 3TET H41 116 4.214 3.957 0.428 - 3TET H42 117 4.371 4.374 0.522 - 3TET H43 118 4.494 4.252 0.519 - 3TET H44 119 4.406 4.278 0.668 - 3TET H45 120 4.374 4.328 0.300 - 3TET H46 121 4.408 4.239 0.076 - 3TET H47 122 4.433 3.772 0.121 - 3TET H48 123 4.368 3.523 0.097 - 3TET H49 124 4.149 3.448 0.176 - 3TET H50 125 4.040 3.838 0.288 - 3TET H51 126 3.940 3.472 0.251 - 3TET H52 127 3.828 3.744 0.177 - 3TET H53 128 3.955 3.528 0.478 - 3TET H54 129 3.797 3.594 0.438 - 3TET H55 130 3.938 3.704 0.446 - 3TET H56 131 4.510 4.108 -0.063 - 3TET H57 132 4.525 4.040 -0.308 - 4TET C67 133 3.769 3.581 0.077 - 4TET O7 134 3.779 3.459 0.064 - 4TET C68 135 3.709 3.664 -0.026 - 4TET C69 136 3.594 3.620 -0.092 - 4TET C70 137 3.514 3.710 -0.168 - 4TET C71 138 3.566 3.836 -0.201 - 4TET C72 139 3.484 3.923 -0.289 - 4TET C73 140 3.456 4.061 -0.264 - 4TET C74 141 3.377 4.128 -0.359 - 4TET C75 142 3.325 4.062 -0.473 - 4TET O8 143 3.255 4.138 -0.556 - 4TET C76 144 3.181 4.070 -0.657 - 4TET C77 145 3.359 3.927 -0.498 - 4TET C78 146 3.442 3.861 -0.407 - 4TET C79 147 3.493 4.127 -0.140 - 4TET C80 148 3.553 4.251 -0.142 - 4TET C81 149 3.600 4.315 -0.027 - 4TET C82 150 3.577 4.249 0.094 - 4TET C83 151 3.512 4.125 0.104 - 4TET C84 152 3.472 4.066 -0.016 - 4TET C85 153 3.490 4.074 0.242 - 4TET N4 154 3.579 3.959 0.254 - 4TET C86 155 3.344 4.024 0.265 - 4TET C87 156 3.685 3.877 -0.141 - 4TET C88 157 3.762 3.793 -0.055 - 4TET H58 158 3.557 3.524 -0.059 - 4TET H59 159 3.419 3.676 -0.210 - 4TET H60 160 3.348 4.230 -0.341 - 4TET H61 161 3.101 4.004 -0.620 - 4TET H62 162 3.234 4.005 -0.727 - 4TET H63 163 3.131 4.149 -0.714 - 4TET H64 164 3.331 3.866 -0.584 - 4TET H65 165 3.456 3.756 -0.429 - 4TET H66 166 3.557 4.302 -0.239 - 4TET H67 167 3.643 4.415 -0.033 - 4TET H68 168 3.604 4.298 0.187 - 4TET H69 169 3.423 3.970 -0.011 - 4TET H70 170 3.501 4.151 0.319 - 4TET H71 171 3.581 3.891 0.178 - 4TET H72 172 3.322 3.930 0.215 - 4TET H73 173 3.275 4.106 0.248 - 4TET H74 174 3.328 3.986 0.367 - 4TET H75 175 3.725 3.974 -0.170 - 4TET H76 176 3.842 3.842 -0.001 - 5CAP C89 177 4.213 3.218 0.931 - 5CAP O9 178 4.174 3.117 0.838 - 5CAP H77 179 4.246 3.311 0.882 - 5CAP H78 180 4.283 3.195 1.012 - 5CAP H79 181 4.126 3.253 0.988 - 6CAP C90 182 3.940 4.176 0.371 - 6CAP C91 183 3.842 4.109 0.467 - 6CAP C92 184 3.805 4.220 0.567 - 6CAP C93 185 3.907 3.993 0.543 - 6CAP O10 186 3.718 4.071 0.407 - 6CAP C94 187 3.699 3.969 0.320 - 6CAP O11 188 3.789 3.894 0.281 - 6CAP H80 189 4.029 4.217 0.421 - 6CAP H81 190 3.887 4.256 0.317 - 6CAP H82 191 3.968 4.102 0.297 - 6CAP H83 192 3.890 4.250 0.630 - 6CAP H84 193 3.734 4.184 0.642 - 6CAP H85 194 3.756 4.305 0.519 - 6CAP H86 195 3.927 3.905 0.481 - 6CAP H87 196 4.007 4.025 0.578 - 6CAP H88 197 3.849 3.954 0.627 - 4.35725 4.35725 4.35725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 124000.0 - 197 - 1TET C1 1 3.677 2.660 0.558 - 1TET O1 2 3.556 2.626 0.532 - 1TET C2 3 3.779 2.678 0.450 - 1TET C3 4 3.748 2.630 0.325 - 1TET C4 5 3.840 2.625 0.225 - 1TET C5 6 3.972 2.674 0.243 - 1TET C6 7 4.065 2.676 0.135 - 1TET C7 8 4.113 2.789 0.065 - 1TET C8 9 4.203 2.777 -0.044 - 1TET C9 10 4.258 2.647 -0.088 - 1TET O2 11 4.340 2.631 -0.191 - 1TET C10 12 4.401 2.745 -0.249 - 1TET C11 13 4.205 2.533 -0.017 - 1TET C12 14 4.110 2.548 0.085 - 1TET C13 15 4.075 2.929 0.106 - 1TET C14 16 4.182 3.020 0.128 - 1TET C15 17 4.149 3.152 0.163 - 1TET C16 18 4.021 3.198 0.176 - 1TET C17 19 3.913 3.110 0.162 - 1TET C18 20 3.940 2.973 0.129 - 1TET C19 21 3.762 3.142 0.171 - 1TET N1 22 3.743 3.239 0.057 - 1TET C20 23 3.735 3.213 0.300 - 1TET C21 24 4.004 2.725 0.363 - 1TET C22 25 3.906 2.731 0.468 - 1TET H1 26 3.652 2.582 0.302 - 1TET H2 27 3.813 2.582 0.129 - 1TET H3 28 4.236 2.864 -0.100 - 1TET H4 29 4.485 2.720 -0.315 - 1TET H5 30 4.434 2.812 -0.169 - 1TET H6 31 4.329 2.791 -0.317 - 1TET H7 32 4.235 2.433 -0.046 - 1TET H8 33 4.091 2.455 0.138 - 1TET H9 34 4.287 2.990 0.121 - 1TET H10 35 4.239 3.210 0.187 - 1TET H11 36 4.011 3.305 0.192 - 1TET H12 37 3.853 2.911 0.110 - 1TET H13 38 3.697 3.054 0.171 - 1TET H14 39 3.821 3.302 0.038 - 1TET H15 40 3.761 3.154 0.388 - 1TET H16 41 3.628 3.229 0.299 - 1TET H17 42 3.785 3.311 0.309 - 1TET H18 43 4.098 2.776 0.384 - 1TET H19 44 3.932 2.767 0.567 - 2TET C23 45 3.657 3.216 -0.052 - 2TET O3 46 3.583 3.117 -0.050 - 2TET C24 47 3.656 3.305 -0.168 - 2TET C25 48 3.736 3.423 -0.171 - 2TET C26 49 3.737 3.508 -0.275 - 2TET C27 50 3.668 3.485 -0.393 - 2TET C28 51 3.678 3.567 -0.506 - 2TET C29 52 3.791 3.584 -0.581 - 2TET C30 53 3.788 3.681 -0.687 - 2TET C31 54 3.684 3.763 -0.714 - 2TET O4 55 3.703 3.865 -0.801 - 2TET C32 56 3.591 3.915 -0.880 - 2TET C33 57 3.569 3.743 -0.630 - 2TET C34 58 3.556 3.643 -0.537 - 2TET C35 59 3.928 3.516 -0.562 - 2TET C36 60 3.935 3.377 -0.538 - 2TET C37 61 4.057 3.308 -0.534 - 2TET C38 62 4.173 3.384 -0.551 - 2TET C39 63 4.168 3.524 -0.575 - 2TET C40 64 4.041 3.589 -0.577 - 2TET C41 65 4.300 3.600 -0.581 - 2TET N2 66 4.309 3.693 -0.472 - 2TET C42 67 4.314 3.675 -0.724 - 2TET C43 68 3.594 3.364 -0.393 - 2TET C44 69 3.580 3.280 -0.282 - 2TET H20 70 3.789 3.449 -0.080 - 2TET H21 71 3.792 3.602 -0.268 - 2TET H22 72 3.882 3.695 -0.740 - 2TET H23 73 3.538 3.825 -0.913 - 2TET H24 74 3.623 3.973 -0.967 - 2TET H25 75 3.523 3.976 -0.820 - 2TET H26 76 3.483 3.803 -0.657 - 2TET H27 77 3.465 3.631 -0.478 - 2TET H28 78 3.842 3.321 -0.531 - 2TET H29 79 4.059 3.200 -0.521 - 2TET H30 80 4.273 3.342 -0.552 - 2TET H31 81 4.045 3.697 -0.582 - 2TET H32 82 4.383 3.529 -0.580 - 2TET H33 83 4.223 3.700 -0.417 - 2TET H34 84 4.242 3.755 -0.743 - 2TET H35 85 4.306 3.600 -0.803 - 2TET H36 86 4.411 3.726 -0.731 - 2TET H37 87 3.535 3.333 -0.479 - 2TET H38 88 3.526 3.185 -0.284 - 3TET C45 89 4.408 3.781 -0.443 - 3TET O5 90 4.514 3.801 -0.508 - 3TET C46 91 4.390 3.874 -0.327 - 3TET C47 92 4.278 3.859 -0.238 - 3TET C48 93 4.257 3.952 -0.125 - 3TET C49 94 4.350 4.051 -0.106 - 3TET C50 95 4.341 4.152 0.004 - 3TET C51 96 4.336 4.110 0.141 - 3TET C52 97 4.327 4.211 0.237 - 3TET C53 98 4.326 4.352 0.198 - 3TET O6 99 4.316 4.452 0.289 - 3TET C54 100 4.409 4.435 0.394 - 3TET C55 101 4.325 4.381 0.061 - 3TET C56 102 4.335 4.286 -0.033 - 3TET C57 103 4.332 3.970 0.190 - 3TET C58 104 4.443 3.882 0.170 - 3TET C59 105 4.433 3.749 0.207 - 3TET C60 106 4.317 3.699 0.252 - 3TET C61 107 4.208 3.786 0.271 - 3TET C62 108 4.215 3.922 0.235 - 3TET C63 109 4.079 3.734 0.332 - 3TET N3 110 3.977 3.753 0.232 - 3TET C64 111 4.036 3.809 0.459 - 3TET C65 112 4.463 4.059 -0.188 - 3TET C66 113 4.484 3.973 -0.291 - 3TET H39 114 4.203 3.782 -0.246 - 3TET H40 115 4.171 3.939 -0.061 - 3TET H41 116 4.318 4.191 0.343 - 3TET H42 117 4.510 4.423 0.354 - 3TET H43 118 4.373 4.357 0.462 - 3TET H44 119 4.412 4.526 0.456 - 3TET H45 120 4.319 4.484 0.025 - 3TET H46 121 4.338 4.323 -0.135 - 3TET H47 122 4.533 3.923 0.126 - 3TET H48 123 4.516 3.681 0.191 - 3TET H49 124 4.292 3.593 0.255 - 3TET H50 125 4.133 3.992 0.249 - 3TET H51 126 4.093 3.629 0.357 - 3TET H52 127 3.956 3.851 0.208 - 3TET H53 128 4.110 3.799 0.539 - 3TET H54 129 3.941 3.768 0.495 - 3TET H55 130 4.021 3.916 0.439 - 3TET H56 131 4.527 4.146 -0.174 - 3TET H57 132 4.571 3.988 -0.353 - 4TET C67 133 3.890 3.653 0.188 - 4TET O7 134 3.912 3.538 0.224 - 4TET C68 135 3.767 3.686 0.114 - 4TET C69 136 3.652 3.603 0.127 - 4TET C70 137 3.548 3.634 0.048 - 4TET C71 138 3.539 3.745 -0.038 - 4TET C72 139 3.422 3.776 -0.123 - 4TET C73 140 3.364 3.902 -0.151 - 4TET C74 141 3.263 3.906 -0.251 - 4TET C75 142 3.214 3.792 -0.319 - 4TET O8 143 3.114 3.814 -0.414 - 4TET C76 144 3.104 3.703 -0.501 - 4TET C77 145 3.265 3.669 -0.273 - 4TET C78 146 3.372 3.663 -0.183 - 4TET C79 147 3.405 4.030 -0.078 - 4TET C80 148 3.403 4.156 -0.133 - 4TET C81 149 3.441 4.270 -0.058 - 4TET C82 150 3.475 4.253 0.075 - 4TET C83 151 3.472 4.132 0.135 - 4TET C84 152 3.428 4.022 0.061 - 4TET C85 153 3.531 4.124 0.277 - 4TET N4 154 3.653 4.055 0.267 - 4TET C86 155 3.440 4.032 0.360 - 4TET C87 156 3.652 3.829 -0.045 - 4TET C88 157 3.762 3.792 0.020 - 4TET H58 158 3.657 3.525 0.203 - 4TET H59 159 3.466 3.566 0.066 - 4TET H60 160 3.239 4.007 -0.284 - 4TET H61 161 3.195 3.698 -0.562 - 4TET H62 162 3.026 3.722 -0.575 - 4TET H63 163 3.078 3.610 -0.453 - 4TET H64 164 3.229 3.571 -0.302 - 4TET H65 165 3.414 3.566 -0.155 - 4TET H66 166 3.392 4.179 -0.238 - 4TET H67 167 3.436 4.370 -0.101 - 4TET H68 168 3.504 4.343 0.129 - 4TET H69 169 3.418 3.922 0.100 - 4TET H70 170 3.542 4.223 0.322 - 4TET H71 171 3.648 3.968 0.214 - 4TET H72 172 3.344 4.082 0.375 - 4TET H73 173 3.500 4.011 0.450 - 4TET H74 174 3.416 3.934 0.319 - 4TET H75 175 3.645 3.915 -0.111 - 4TET H76 176 3.853 3.848 0.006 - 5CAP C89 177 3.607 2.690 0.778 - 5CAP O9 178 3.715 2.683 0.685 - 5CAP H77 179 3.559 2.592 0.778 - 5CAP H78 180 3.534 2.763 0.740 - 5CAP H79 181 3.624 2.704 0.885 - 6CAP C90 182 3.858 4.477 0.274 - 6CAP C91 183 3.906 4.332 0.284 - 6CAP C92 184 3.991 4.311 0.409 - 6CAP C93 185 3.996 4.309 0.167 - 6CAP O10 186 3.780 4.258 0.287 - 6CAP C94 187 3.777 4.118 0.267 - 6CAP O11 188 3.877 4.046 0.251 - 6CAP H80 189 3.936 4.554 0.264 - 6CAP H81 190 3.803 4.506 0.364 - 6CAP H82 191 3.794 4.476 0.185 - 6CAP H83 192 3.934 4.346 0.495 - 6CAP H84 193 4.083 4.372 0.412 - 6CAP H85 194 4.015 4.205 0.423 - 6CAP H86 195 4.060 4.220 0.178 - 6CAP H87 196 3.942 4.301 0.073 - 6CAP H88 197 4.066 4.394 0.165 - 4.35440 4.35440 4.35440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 132000.0 - 197 - 1TET C1 1 3.793 2.855 0.699 - 1TET O1 2 3.680 2.807 0.703 - 1TET C2 3 3.878 2.820 0.581 - 1TET C3 4 3.832 2.729 0.490 - 1TET C4 5 3.913 2.690 0.378 - 1TET C5 6 4.042 2.740 0.361 - 1TET C6 7 4.121 2.686 0.249 - 1TET C7 8 4.194 2.771 0.163 - 1TET C8 9 4.291 2.706 0.083 - 1TET C9 10 4.316 2.571 0.082 - 1TET O2 11 4.415 2.518 -0.003 - 1TET C10 12 4.442 2.376 0.005 - 1TET C11 13 4.236 2.492 0.174 - 1TET C12 14 4.138 2.548 0.251 - 1TET C13 15 4.171 2.917 0.149 - 1TET C14 16 4.272 3.011 0.132 - 1TET C15 17 4.245 3.150 0.113 - 1TET C16 18 4.109 3.184 0.116 - 1TET C17 19 4.007 3.089 0.120 - 1TET C18 20 4.036 2.953 0.139 - 1TET C19 21 3.867 3.134 0.113 - 1TET N1 22 3.833 3.211 -0.012 - 1TET C20 23 3.827 3.216 0.235 - 1TET C21 24 4.084 2.833 0.451 - 1TET C22 25 4.002 2.878 0.554 - 1TET H1 26 3.732 2.688 0.502 - 1TET H2 27 3.874 2.623 0.303 - 1TET H3 28 4.354 2.764 0.015 - 1TET H4 29 4.523 2.359 -0.067 - 1TET H5 30 4.366 2.307 -0.034 - 1TET H6 31 4.478 2.349 0.104 - 1TET H7 32 4.251 2.387 0.195 - 1TET H8 33 4.087 2.488 0.325 - 1TET H9 34 4.374 2.975 0.123 - 1TET H10 35 4.320 3.227 0.095 - 1TET H11 36 4.085 3.289 0.105 - 1TET H12 37 3.954 2.882 0.140 - 1TET H13 38 3.809 3.042 0.121 - 1TET H14 39 3.843 3.312 -0.013 - 1TET H15 40 3.728 3.261 0.215 - 1TET H16 41 3.898 3.296 0.257 - 1TET H17 42 3.818 3.161 0.329 - 1TET H18 43 4.184 2.874 0.447 - 1TET H19 44 4.053 2.951 0.619 - 2TET C23 45 3.749 3.163 -0.113 - 2TET O3 46 3.705 3.048 -0.107 - 2TET C24 47 3.704 3.251 -0.225 - 2TET C25 48 3.766 3.370 -0.251 - 2TET C26 49 3.724 3.460 -0.356 - 2TET C27 50 3.613 3.419 -0.431 - 2TET C28 51 3.560 3.501 -0.545 - 2TET C29 52 3.640 3.569 -0.641 - 2TET C30 53 3.583 3.647 -0.738 - 2TET C31 54 3.446 3.679 -0.738 - 2TET O4 55 3.405 3.770 -0.834 - 2TET C32 56 3.268 3.809 -0.842 - 2TET C33 57 3.365 3.615 -0.638 - 2TET C34 58 3.424 3.525 -0.549 - 2TET C35 59 3.786 3.567 -0.642 - 2TET C36 60 3.855 3.443 -0.625 - 2TET C37 61 3.995 3.440 -0.621 - 2TET C38 62 4.070 3.557 -0.625 - 2TET C39 63 4.002 3.682 -0.642 - 2TET C40 64 3.863 3.683 -0.655 - 2TET C41 65 4.081 3.810 -0.648 - 2TET N2 66 4.127 3.836 -0.514 - 2TET C42 67 4.009 3.931 -0.706 - 2TET C43 68 3.545 3.303 -0.396 - 2TET C44 69 3.588 3.224 -0.296 - 2TET H20 70 3.856 3.392 -0.195 - 2TET H21 71 3.766 3.558 -0.372 - 2TET H22 72 3.641 3.687 -0.821 - 2TET H23 73 3.199 3.730 -0.870 - 2TET H24 74 3.273 3.883 -0.923 - 2TET H25 75 3.241 3.849 -0.744 - 2TET H26 76 3.259 3.632 -0.626 - 2TET H27 77 3.358 3.477 -0.477 - 2TET H28 78 3.800 3.353 -0.601 - 2TET H29 79 4.043 3.345 -0.600 - 2TET H30 80 4.177 3.544 -0.611 - 2TET H31 81 3.811 3.775 -0.679 - 2TET H32 82 4.166 3.790 -0.715 - 2TET H33 83 4.068 3.797 -0.440 - 2TET H34 84 3.968 3.908 -0.805 - 2TET H35 85 4.080 4.014 -0.710 - 2TET H36 86 3.931 3.965 -0.637 - 2TET H37 87 3.457 3.278 -0.454 - 2TET H38 88 3.536 3.129 -0.288 - 3TET C45 89 4.245 3.888 -0.475 - 3TET O5 90 4.326 3.915 -0.564 - 3TET C46 91 4.268 3.924 -0.340 - 3TET C47 92 4.167 3.901 -0.242 - 3TET C48 93 4.181 3.954 -0.110 - 3TET C49 94 4.295 4.023 -0.060 - 3TET C50 95 4.297 4.085 0.072 - 3TET C51 96 4.280 4.010 0.195 - 3TET C52 97 4.267 4.082 0.310 - 3TET C53 98 4.293 4.215 0.328 - 3TET O6 99 4.288 4.272 0.457 - 3TET C54 100 4.334 4.406 0.472 - 3TET C55 101 4.329 4.286 0.207 - 3TET C56 102 4.319 4.223 0.084 - 3TET C57 103 4.272 3.864 0.193 - 3TET C58 104 4.374 3.784 0.141 - 3TET C59 105 4.367 3.645 0.149 - 3TET C60 106 4.252 3.584 0.211 - 3TET C61 107 4.145 3.661 0.260 - 3TET C62 108 4.159 3.805 0.253 - 3TET C63 109 4.024 3.588 0.312 - 3TET N3 110 3.907 3.648 0.244 - 3TET C64 111 4.017 3.625 0.462 - 3TET C65 112 4.387 4.052 -0.163 - 3TET C66 113 4.377 4.001 -0.295 - 3TET H39 114 4.075 3.847 -0.260 - 3TET H40 115 4.098 3.950 -0.041 - 3TET H41 116 4.236 4.028 0.399 - 3TET H42 117 4.416 4.427 0.402 - 3TET H43 118 4.383 4.420 0.569 - 3TET H44 119 4.253 4.474 0.449 - 3TET H45 120 4.345 4.394 0.205 - 3TET H46 121 4.341 4.277 -0.009 - 3TET H47 122 4.466 3.832 0.107 - 3TET H48 123 4.444 3.574 0.118 - 3TET H49 124 4.247 3.476 0.209 - 3TET H50 125 4.087 3.871 0.300 - 3TET H51 126 4.027 3.482 0.289 - 3TET H52 127 3.869 3.733 0.282 - 3TET H53 128 3.933 3.580 0.516 - 3TET H54 129 4.012 3.733 0.472 - 3TET H55 130 4.108 3.584 0.508 - 3TET H56 131 4.476 4.109 -0.133 - 3TET H57 132 4.458 4.016 -0.367 - 4TET C67 133 3.855 3.601 0.127 - 4TET O7 134 3.886 3.488 0.088 - 4TET C68 135 3.799 3.688 0.028 - 4TET C69 136 3.702 3.641 -0.062 - 4TET C70 137 3.648 3.726 -0.160 - 4TET C71 138 3.694 3.854 -0.175 - 4TET C72 139 3.636 3.935 -0.282 - 4TET C73 140 3.593 4.069 -0.260 - 4TET C74 141 3.539 4.145 -0.366 - 4TET C75 142 3.527 4.089 -0.492 - 4TET O8 143 3.476 4.171 -0.592 - 4TET C76 144 3.463 4.123 -0.728 - 4TET C77 145 3.566 3.954 -0.510 - 4TET C78 146 3.618 3.880 -0.409 - 4TET C79 147 3.590 4.133 -0.129 - 4TET C80 148 3.619 4.270 -0.110 - 4TET C81 149 3.602 4.331 0.013 - 4TET C82 150 3.559 4.256 0.125 - 4TET C83 151 3.519 4.122 0.108 - 4TET C84 152 3.535 4.063 -0.018 - 4TET C85 153 3.475 4.042 0.227 - 4TET N4 154 3.568 3.945 0.265 - 4TET C86 155 3.342 3.964 0.200 - 4TET C87 156 3.801 3.897 -0.093 - 4TET C88 157 3.850 3.812 0.007 - 4TET H58 158 3.670 3.537 -0.066 - 4TET H59 159 3.566 3.691 -0.222 - 4TET H60 160 3.500 4.244 -0.348 - 4TET H61 161 3.385 4.047 -0.724 - 4TET H62 162 3.559 4.079 -0.754 - 4TET H63 163 3.434 4.203 -0.798 - 4TET H64 164 3.568 3.906 -0.607 - 4TET H65 165 3.642 3.777 -0.431 - 4TET H66 166 3.659 4.332 -0.190 - 4TET H67 167 3.631 4.435 0.024 - 4TET H68 168 3.540 4.304 0.221 - 4TET H69 169 3.502 3.962 -0.031 - 4TET H70 170 3.457 4.108 0.311 - 4TET H71 171 3.558 3.849 0.235 - 4TET H72 172 3.294 3.926 0.289 - 4TET H73 173 3.366 3.883 0.131 - 4TET H74 174 3.276 4.034 0.145 - 4TET H75 175 3.856 3.991 -0.101 - 4TET H76 176 3.937 3.836 0.069 - 5CAP C89 177 3.756 2.957 0.915 - 5CAP O9 178 3.839 2.926 0.802 - 5CAP H77 179 3.730 2.864 0.967 - 5CAP H78 180 3.665 3.012 0.887 - 5CAP H79 181 3.813 3.018 0.985 - 6CAP C90 182 3.838 4.300 0.372 - 6CAP C91 183 3.854 4.153 0.348 - 6CAP C92 184 3.946 4.101 0.461 - 6CAP C93 185 3.914 4.137 0.207 - 6CAP O10 186 3.719 4.104 0.347 - 6CAP C94 187 3.694 3.975 0.314 - 6CAP O11 188 3.764 3.875 0.334 - 6CAP H80 189 3.754 4.343 0.315 - 6CAP H81 190 3.930 4.355 0.348 - 6CAP H82 191 3.816 4.320 0.477 - 6CAP H83 192 3.974 3.997 0.442 - 6CAP H84 193 3.899 4.116 0.558 - 6CAP H85 194 4.040 4.156 0.457 - 6CAP H86 195 3.943 4.033 0.184 - 6CAP H87 196 3.836 4.162 0.134 - 6CAP H88 197 4.000 4.204 0.199 - 4.36475 4.36475 4.36475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 134000.0 - 197 - 1TET C1 1 3.882 2.677 0.812 - 1TET O1 2 3.776 2.622 0.797 - 1TET C2 3 3.965 2.706 0.691 - 1TET C3 4 3.910 2.693 0.560 - 1TET C4 5 3.998 2.715 0.454 - 1TET C5 6 4.130 2.755 0.473 - 1TET C6 7 4.214 2.784 0.350 - 1TET C7 8 4.184 2.872 0.243 - 1TET C8 9 4.268 2.861 0.127 - 1TET C9 10 4.381 2.772 0.120 - 1TET O2 11 4.463 2.764 0.007 - 1TET C10 12 4.407 2.793 -0.117 - 1TET C11 13 4.413 2.705 0.234 - 1TET C12 14 4.334 2.713 0.343 - 1TET C13 15 4.069 2.964 0.252 - 1TET C14 16 4.056 3.049 0.365 - 1TET C15 17 3.946 3.133 0.366 - 1TET C16 18 3.848 3.133 0.264 - 1TET C17 19 3.865 3.043 0.153 - 1TET C18 20 3.979 2.961 0.148 - 1TET C19 21 3.756 3.039 0.043 - 1TET N1 22 3.768 3.151 -0.044 - 1TET C20 23 3.616 3.032 0.101 - 1TET C21 24 4.181 2.768 0.600 - 1TET C22 25 4.097 2.747 0.711 - 1TET H1 26 3.807 2.665 0.541 - 1TET H2 27 3.962 2.704 0.352 - 1TET H3 28 4.235 2.924 0.046 - 1TET H4 29 4.406 2.900 -0.140 - 1TET H5 30 4.306 2.750 -0.123 - 1TET H6 31 4.471 2.749 -0.194 - 1TET H7 32 4.505 2.647 0.229 - 1TET H8 33 4.369 2.647 0.422 - 1TET H9 34 4.130 3.053 0.444 - 1TET H10 35 3.929 3.191 0.456 - 1TET H11 36 3.758 3.192 0.277 - 1TET H12 37 3.988 2.882 0.074 - 1TET H13 38 3.767 2.951 -0.023 - 1TET H14 39 3.795 3.241 -0.007 - 1TET H15 40 3.545 2.992 0.029 - 1TET H16 41 3.588 3.132 0.134 - 1TET H17 42 3.615 2.962 0.186 - 1TET H18 43 4.285 2.795 0.612 - 1TET H19 44 4.146 2.745 0.807 - 2TET C23 45 3.704 3.162 -0.168 - 2TET O3 46 3.655 3.066 -0.218 - 2TET C24 47 3.698 3.289 -0.249 - 2TET C25 48 3.587 3.313 -0.334 - 2TET C26 49 3.578 3.429 -0.408 - 2TET C27 50 3.666 3.538 -0.386 - 2TET C28 51 3.651 3.664 -0.453 - 2TET C29 52 3.750 3.725 -0.542 - 2TET C30 53 3.715 3.840 -0.608 - 2TET C31 54 3.591 3.897 -0.604 - 2TET O4 55 3.564 4.007 -0.684 - 2TET C32 56 3.432 4.043 -0.722 - 2TET C33 57 3.498 3.844 -0.515 - 2TET C34 58 3.524 3.727 -0.441 - 2TET C35 59 3.884 3.673 -0.564 - 2TET C36 60 3.915 3.540 -0.602 - 2TET C37 61 4.049 3.505 -0.627 - 2TET C38 62 4.148 3.601 -0.627 - 2TET C39 63 4.124 3.735 -0.587 - 2TET C40 64 3.986 3.768 -0.565 - 2TET C41 65 4.240 3.825 -0.558 - 2TET N2 66 4.236 3.855 -0.411 - 2TET C42 67 4.235 3.952 -0.640 - 2TET C43 68 3.778 3.508 -0.303 - 2TET C44 69 3.794 3.389 -0.242 - 2TET H20 70 3.514 3.233 -0.331 - 2TET H21 71 3.493 3.441 -0.474 - 2TET H22 72 3.785 3.887 -0.677 - 2TET H23 73 3.386 4.090 -0.634 - 2TET H24 74 3.371 3.958 -0.754 - 2TET H25 75 3.439 4.108 -0.810 - 2TET H26 76 3.397 3.877 -0.498 - 2TET H27 77 3.448 3.677 -0.382 - 2TET H28 78 3.833 3.469 -0.609 - 2TET H29 79 4.073 3.401 -0.648 - 2TET H30 80 4.245 3.559 -0.649 - 2TET H31 81 3.955 3.869 -0.538 - 2TET H32 82 4.322 3.756 -0.572 - 2TET H33 83 4.146 3.842 -0.364 - 2TET H34 84 4.142 4.007 -0.619 - 2TET H35 85 4.238 3.928 -0.747 - 2TET H36 86 4.326 4.009 -0.622 - 2TET H37 87 3.856 3.583 -0.305 - 2TET H38 88 3.886 3.377 -0.186 - 3TET C45 89 4.344 3.904 -0.339 - 3TET O5 90 4.451 3.945 -0.390 - 3TET C46 91 4.332 3.919 -0.199 - 3TET C47 92 4.418 4.008 -0.128 - 3TET C48 93 4.396 4.033 0.009 - 3TET C49 94 4.288 3.963 0.075 - 3TET C50 95 4.261 4.002 0.217 - 3TET C51 96 4.224 3.914 0.324 - 3TET C52 97 4.211 3.962 0.450 - 3TET C53 98 4.232 4.097 0.482 - 3TET O6 99 4.230 4.156 0.606 - 3TET C54 100 4.217 4.063 0.715 - 3TET C55 101 4.269 4.184 0.380 - 3TET C56 102 4.285 4.139 0.244 - 3TET C57 103 4.210 3.766 0.311 - 3TET C58 104 4.331 3.688 0.295 - 3TET C59 105 4.317 3.550 0.279 - 3TET C60 106 4.192 3.485 0.282 - 3TET C61 107 4.080 3.564 0.295 - 3TET C62 108 4.090 3.698 0.317 - 3TET C63 109 3.952 3.489 0.292 - 3TET N3 110 3.846 3.567 0.240 - 3TET C64 111 3.917 3.455 0.428 - 3TET C65 112 4.211 3.873 0.004 - 3TET C66 113 4.237 3.837 -0.126 - 3TET H39 114 4.499 4.059 -0.178 - 3TET H40 115 4.461 4.108 0.052 - 3TET H41 116 4.187 3.889 0.527 - 3TET H42 117 4.300 3.990 0.717 - 3TET H43 118 4.124 4.007 0.713 - 3TET H44 119 4.228 4.112 0.813 - 3TET H45 120 4.298 4.286 0.400 - 3TET H46 121 4.314 4.208 0.166 - 3TET H47 122 4.426 3.739 0.301 - 3TET H48 123 4.408 3.496 0.258 - 3TET H49 124 4.199 3.377 0.273 - 3TET H50 125 3.994 3.749 0.326 - 3TET H51 126 3.957 3.395 0.237 - 3TET H52 127 3.844 3.668 0.259 - 3TET H53 128 3.997 3.391 0.463 - 3TET H54 129 3.828 3.391 0.438 - 3TET H55 130 3.902 3.542 0.492 - 3TET H56 131 4.129 3.820 0.051 - 3TET H57 132 4.192 3.748 -0.171 - 4TET C67 133 3.756 3.515 0.142 - 4TET O7 134 3.771 3.401 0.098 - 4TET C68 135 3.647 3.602 0.086 - 4TET C69 136 3.637 3.741 0.117 - 4TET C70 137 3.532 3.820 0.075 - 4TET C71 138 3.434 3.765 -0.016 - 4TET C72 139 3.315 3.844 -0.063 - 4TET C73 140 3.326 3.978 -0.110 - 4TET C74 141 3.211 4.054 -0.154 - 4TET C75 142 3.090 3.986 -0.170 - 4TET O8 143 2.974 4.040 -0.226 - 4TET C76 144 2.993 4.163 -0.307 - 4TET C77 145 3.076 3.854 -0.112 - 4TET C78 146 3.190 3.786 -0.058 - 4TET C79 147 3.455 4.051 -0.107 - 4TET C80 148 3.462 4.182 -0.057 - 4TET C81 149 3.582 4.255 -0.050 - 4TET C82 150 3.698 4.189 -0.098 - 4TET C83 151 3.697 4.059 -0.143 - 4TET C84 152 3.570 3.997 -0.161 - 4TET C85 153 3.831 4.012 -0.192 - 4TET N4 154 3.825 4.048 -0.329 - 4TET C86 155 3.850 3.860 -0.173 - 4TET C87 156 3.446 3.629 -0.058 - 4TET C88 157 3.555 3.550 -0.005 - 4TET H58 158 3.704 3.783 0.191 - 4TET H59 159 3.522 3.923 0.107 - 4TET H60 160 3.207 4.159 -0.187 - 4TET H61 161 3.081 4.160 -0.371 - 4TET H62 162 3.008 4.248 -0.241 - 4TET H63 163 2.910 4.180 -0.377 - 4TET H64 164 2.976 3.813 -0.110 - 4TET H65 165 3.182 3.684 -0.022 - 4TET H66 166 3.370 4.226 -0.020 - 4TET H67 167 3.583 4.357 -0.015 - 4TET H68 168 3.798 4.231 -0.086 - 4TET H69 169 3.571 3.902 -0.214 - 4TET H70 170 3.910 4.061 -0.135 - 4TET H71 171 3.779 3.990 -0.400 - 4TET H72 172 3.845 3.838 -0.066 - 4TET H73 173 3.945 3.818 -0.208 - 4TET H74 174 3.768 3.799 -0.213 - 4TET H75 175 3.373 3.579 -0.121 - 4TET H76 176 3.554 3.445 -0.030 - 5CAP C89 177 3.827 2.711 1.039 - 5CAP O9 178 3.924 2.716 0.935 - 5CAP H77 179 3.883 2.716 1.132 - 5CAP H78 180 3.770 2.618 1.036 - 5CAP H79 181 3.760 2.797 1.026 - 6CAP C90 182 4.141 4.390 -0.249 - 6CAP C91 183 4.063 4.322 -0.363 - 6CAP C92 184 4.172 4.281 -0.461 - 6CAP C93 185 3.967 4.435 -0.435 - 6CAP O10 186 3.991 4.212 -0.308 - 6CAP C94 187 3.913 4.137 -0.383 - 6CAP O11 188 3.893 4.144 -0.505 - 6CAP H80 189 4.224 4.326 -0.219 - 6CAP H81 190 4.079 4.402 -0.160 - 6CAP H82 191 4.174 4.488 -0.286 - 6CAP H83 192 4.222 4.193 -0.419 - 6CAP H84 193 4.242 4.360 -0.490 - 6CAP H85 194 4.123 4.250 -0.553 - 6CAP H86 195 3.969 4.419 -0.544 - 6CAP H87 196 3.861 4.424 -0.409 - 6CAP H88 197 3.997 4.536 -0.406 - 4.37384 4.37384 4.37384 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 136000.0 - 197 - 1TET C1 1 4.401 3.075 0.711 - 1TET O1 2 4.328 3.109 0.805 - 1TET C2 3 4.342 3.001 0.600 - 1TET C3 4 4.203 3.008 0.562 - 1TET C4 5 4.146 2.930 0.466 - 1TET C5 6 4.224 2.836 0.393 - 1TET C6 7 4.167 2.740 0.296 - 1TET C7 8 4.079 2.775 0.193 - 1TET C8 9 4.031 2.684 0.096 - 1TET C9 10 4.059 2.548 0.121 - 1TET O2 11 4.009 2.451 0.042 - 1TET C10 12 3.981 2.486 -0.087 - 1TET C11 13 4.142 2.509 0.230 - 1TET C12 14 4.202 2.605 0.312 - 1TET C13 15 4.046 2.919 0.161 - 1TET C14 16 4.137 3.024 0.163 - 1TET C15 17 4.102 3.156 0.138 - 1TET C16 18 3.965 3.185 0.116 - 1TET C17 19 3.867 3.083 0.112 - 1TET C18 20 3.911 2.946 0.140 - 1TET C19 21 3.725 3.114 0.095 - 1TET N1 22 3.711 3.203 -0.019 - 1TET C20 23 3.675 3.173 0.223 - 1TET C21 24 4.358 2.826 0.423 - 1TET C22 25 4.416 2.907 0.528 - 1TET H1 26 4.148 3.081 0.621 - 1TET H2 27 4.039 2.948 0.451 - 1TET H3 28 3.964 2.713 0.015 - 1TET H4 29 4.061 2.548 -0.129 - 1TET H5 30 3.883 2.533 -0.101 - 1TET H6 31 3.974 2.388 -0.134 - 1TET H7 32 4.174 2.407 0.239 - 1TET H8 33 4.270 2.564 0.387 - 1TET H9 34 4.238 2.990 0.187 - 1TET H10 35 4.181 3.229 0.147 - 1TET H11 36 3.940 3.291 0.111 - 1TET H12 37 3.841 2.864 0.147 - 1TET H13 38 3.671 3.020 0.081 - 1TET H14 39 3.731 3.302 0.001 - 1TET H15 40 3.573 3.210 0.204 - 1TET H16 41 3.730 3.260 0.258 - 1TET H17 42 3.681 3.099 0.303 - 1TET H18 43 4.418 2.749 0.375 - 1TET H19 44 4.524 2.894 0.538 - 2TET C23 45 3.644 3.173 -0.134 - 2TET O3 46 3.605 3.057 -0.146 - 2TET C24 47 3.634 3.270 -0.248 - 2TET C25 48 3.717 3.375 -0.266 - 2TET C26 49 3.707 3.461 -0.375 - 2TET C27 50 3.612 3.431 -0.471 - 2TET C28 51 3.607 3.524 -0.586 - 2TET C29 52 3.710 3.576 -0.663 - 2TET C30 53 3.692 3.666 -0.765 - 2TET C31 54 3.566 3.717 -0.796 - 2TET O4 55 3.547 3.801 -0.901 - 2TET C32 56 3.643 3.797 -1.009 - 2TET C33 57 3.461 3.662 -0.725 - 2TET C34 58 3.480 3.568 -0.619 - 2TET C35 59 3.852 3.542 -0.638 - 2TET C36 60 3.888 3.408 -0.628 - 2TET C37 61 4.025 3.373 -0.613 - 2TET C38 62 4.122 3.467 -0.606 - 2TET C39 63 4.093 3.605 -0.620 - 2TET C40 64 3.955 3.637 -0.638 - 2TET C41 65 4.203 3.714 -0.620 - 2TET N2 66 4.210 3.774 -0.486 - 2TET C42 67 4.177 3.823 -0.716 - 2TET C43 68 3.525 3.320 -0.454 - 2TET C44 69 3.534 3.240 -0.343 - 2TET H20 70 3.804 3.396 -0.205 - 2TET H21 71 3.772 3.547 -0.395 - 2TET H22 72 3.777 3.707 -0.821 - 2TET H23 73 3.723 3.864 -0.975 - 2TET H24 74 3.604 3.837 -1.103 - 2TET H25 75 3.675 3.694 -1.028 - 2TET H26 76 3.365 3.700 -0.757 - 2TET H27 77 3.391 3.530 -0.568 - 2TET H28 78 3.809 3.335 -0.632 - 2TET H29 79 4.053 3.269 -0.610 - 2TET H30 80 4.226 3.436 -0.593 - 2TET H31 81 3.930 3.741 -0.654 - 2TET H32 82 4.301 3.669 -0.643 - 2TET H33 83 4.132 3.758 -0.422 - 2TET H34 84 4.167 3.792 -0.820 - 2TET H35 85 4.262 3.892 -0.721 - 2TET H36 86 4.094 3.890 -0.689 - 2TET H37 87 3.441 3.300 -0.520 - 2TET H38 88 3.471 3.154 -0.328 - 3TET C45 89 4.319 3.842 -0.438 - 3TET O5 90 4.418 3.848 -0.509 - 3TET C46 91 4.308 3.901 -0.306 - 3TET C47 92 4.199 3.880 -0.231 - 3TET C48 93 4.191 3.914 -0.097 - 3TET C49 94 4.296 3.982 -0.036 - 3TET C50 95 4.294 4.033 0.100 - 3TET C51 96 4.237 3.959 0.204 - 3TET C52 97 4.208 4.024 0.325 - 3TET C53 98 4.254 4.161 0.346 - 3TET O6 99 4.230 4.206 0.475 - 3TET C54 100 4.321 4.308 0.525 - 3TET C55 101 4.321 4.227 0.244 - 3TET C56 102 4.339 4.168 0.119 - 3TET C57 103 4.204 3.815 0.198 - 3TET C58 104 4.304 3.720 0.153 - 3TET C59 105 4.265 3.584 0.150 - 3TET C60 106 4.142 3.540 0.189 - 3TET C61 107 4.041 3.628 0.223 - 3TET C62 108 4.066 3.769 0.228 - 3TET C63 109 3.903 3.576 0.268 - 3TET N3 110 3.804 3.646 0.197 - 3TET C64 111 3.892 3.609 0.421 - 3TET C65 112 4.411 4.001 -0.111 - 3TET C66 113 4.418 3.962 -0.248 - 3TET H39 114 4.108 3.830 -0.261 - 3TET H40 115 4.100 3.892 -0.041 - 3TET H41 116 4.155 3.972 0.405 - 3TET H42 117 4.309 4.405 0.474 - 3TET H43 118 4.418 4.262 0.509 - 3TET H44 119 4.308 4.327 0.632 - 3TET H45 120 4.352 4.330 0.252 - 3TET H46 121 4.380 4.220 0.032 - 3TET H47 122 4.400 3.759 0.124 - 3TET H48 123 4.340 3.513 0.116 - 3TET H49 124 4.127 3.433 0.178 - 3TET H50 125 4.002 3.850 0.261 - 3TET H51 126 3.894 3.468 0.257 - 3TET H52 127 3.809 3.747 0.210 - 3TET H53 128 3.882 3.717 0.432 - 3TET H54 129 3.977 3.576 0.481 - 3TET H55 130 3.803 3.558 0.457 - 3TET H56 131 4.500 4.042 -0.064 - 3TET H57 132 4.510 3.980 -0.302 - 4TET C67 133 3.750 3.600 0.079 - 4TET O7 134 3.763 3.486 0.042 - 4TET C68 135 3.694 3.695 -0.019 - 4TET C69 136 3.587 3.654 -0.104 - 4TET C70 137 3.538 3.745 -0.197 - 4TET C71 138 3.590 3.872 -0.216 - 4TET C72 139 3.536 3.968 -0.324 - 4TET C73 140 3.505 4.098 -0.298 - 4TET C74 141 3.467 4.183 -0.405 - 4TET C75 142 3.448 4.135 -0.533 - 4TET O8 143 3.408 4.225 -0.622 - 4TET C76 144 3.394 4.179 -0.757 - 4TET C77 145 3.476 3.998 -0.558 - 4TET C78 146 3.520 3.917 -0.452 - 4TET C79 147 3.519 4.159 -0.164 - 4TET C80 148 3.596 4.276 -0.146 - 4TET C81 149 3.618 4.328 -0.018 - 4TET C82 150 3.558 4.268 0.090 - 4TET C83 151 3.482 4.148 0.079 - 4TET C84 152 3.459 4.099 -0.046 - 4TET C85 153 3.434 4.079 0.204 - 4TET N4 154 3.526 3.975 0.228 - 4TET C86 155 3.291 4.026 0.184 - 4TET C87 156 3.692 3.912 -0.138 - 4TET C88 157 3.745 3.827 -0.038 - 4TET H58 158 3.534 3.560 -0.097 - 4TET H59 159 3.457 3.720 -0.266 - 4TET H60 160 3.453 4.286 -0.374 - 4TET H61 161 3.305 4.116 -0.753 - 4TET H62 162 3.480 4.116 -0.784 - 4TET H63 163 3.383 4.272 -0.815 - 4TET H64 164 3.470 3.947 -0.653 - 4TET H65 165 3.552 3.814 -0.468 - 4TET H66 166 3.626 4.333 -0.234 - 4TET H67 167 3.678 4.413 0.011 - 4TET H68 168 3.566 4.324 0.182 - 4TET H69 169 3.399 4.011 -0.065 - 4TET H70 170 3.436 4.155 0.283 - 4TET H71 171 3.531 3.911 0.149 - 4TET H72 172 3.228 4.106 0.143 - 4TET H73 173 3.253 3.999 0.283 - 4TET H74 174 3.290 3.937 0.120 - 4TET H75 175 3.739 4.010 -0.155 - 4TET H76 176 3.835 3.850 0.019 - 5CAP C89 177 4.596 3.123 0.835 - 5CAP O9 178 4.532 3.076 0.714 - 5CAP H77 179 4.543 3.197 0.897 - 5CAP H78 180 4.695 3.165 0.815 - 5CAP H79 181 4.613 3.031 0.892 - 6CAP C90 182 3.692 4.180 0.607 - 6CAP C91 183 3.731 4.063 0.513 - 6CAP C92 184 3.737 3.938 0.595 - 6CAP C93 185 3.868 4.100 0.441 - 6CAP O10 186 3.620 4.058 0.420 - 6CAP C94 187 3.627 3.978 0.314 - 6CAP O11 188 3.713 3.887 0.302 - 6CAP H80 189 3.601 4.154 0.661 - 6CAP H81 190 3.690 4.277 0.555 - 6CAP H82 191 3.768 4.181 0.686 - 6CAP H83 192 3.821 3.954 0.663 - 6CAP H84 193 3.750 3.844 0.542 - 6CAP H85 194 3.648 3.925 0.658 - 6CAP H86 195 3.951 4.124 0.509 - 6CAP H87 196 3.905 4.013 0.385 - 6CAP H88 197 3.856 4.179 0.367 - 4.37718 4.37718 4.37718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138000.0 - 197 - 1TET C1 1 4.014 3.222 0.629 - 1TET O1 2 3.895 3.259 0.657 - 1TET C2 3 4.025 3.092 0.560 - 1TET C3 4 3.907 3.022 0.527 - 1TET C4 5 3.910 2.902 0.461 - 1TET C5 6 4.034 2.850 0.420 - 1TET C6 7 4.020 2.717 0.352 - 1TET C7 8 4.028 2.705 0.213 - 1TET C8 9 4.015 2.582 0.152 - 1TET C9 10 3.984 2.464 0.224 - 1TET O2 11 3.944 2.345 0.170 - 1TET C10 12 3.862 2.345 0.057 - 1TET C11 13 3.989 2.477 0.361 - 1TET C12 14 4.001 2.603 0.425 - 1TET C13 15 4.052 2.818 0.133 - 1TET C14 16 4.166 2.821 0.043 - 1TET C15 17 4.193 2.934 -0.033 - 1TET C16 18 4.103 3.042 -0.040 - 1TET C17 19 3.995 3.040 0.045 - 1TET C18 20 3.971 2.930 0.131 - 1TET C19 21 3.903 3.160 0.049 - 1TET N1 22 3.894 3.228 -0.076 - 1TET C20 23 3.934 3.244 0.172 - 1TET C21 24 4.152 2.911 0.451 - 1TET C22 25 4.150 3.038 0.521 - 1TET H1 26 3.811 3.065 0.552 - 1TET H2 27 3.816 2.858 0.429 - 1TET H3 28 4.032 2.580 0.045 - 1TET H4 29 3.801 2.255 0.053 - 1TET H5 30 3.936 2.364 -0.023 - 1TET H6 31 3.787 2.425 0.059 - 1TET H7 32 3.967 2.389 0.422 - 1TET H8 33 3.996 2.612 0.534 - 1TET H9 34 4.235 2.738 0.033 - 1TET H10 35 4.283 2.941 -0.092 - 1TET H11 36 4.141 3.124 -0.099 - 1TET H12 37 3.886 2.924 0.199 - 1TET H13 38 3.806 3.119 0.079 - 1TET H14 39 3.919 3.327 -0.075 - 1TET H15 40 3.923 3.176 0.257 - 1TET H16 41 3.850 3.314 0.176 - 1TET H17 42 4.031 3.294 0.167 - 1TET H18 43 4.253 2.884 0.421 - 1TET H19 44 4.243 3.080 0.559 - 2TET C23 45 3.809 3.198 -0.182 - 2TET O3 46 3.750 3.083 -0.171 - 2TET C24 47 3.776 3.288 -0.297 - 2TET C25 48 3.833 3.414 -0.319 - 2TET C26 49 3.788 3.498 -0.419 - 2TET C27 50 3.692 3.460 -0.512 - 2TET C28 51 3.657 3.549 -0.625 - 2TET C29 52 3.755 3.605 -0.707 - 2TET C30 53 3.711 3.685 -0.814 - 2TET C31 54 3.574 3.696 -0.853 - 2TET O4 55 3.525 3.772 -0.959 - 2TET C32 56 3.616 3.873 -1.007 - 2TET C33 57 3.481 3.641 -0.778 - 2TET C34 58 3.521 3.568 -0.660 - 2TET C35 59 3.897 3.589 -0.679 - 2TET C36 60 3.955 3.466 -0.670 - 2TET C37 61 4.093 3.450 -0.674 - 2TET C38 62 4.170 3.563 -0.673 - 2TET C39 63 4.118 3.695 -0.674 - 2TET C40 64 3.976 3.703 -0.676 - 2TET C41 65 4.207 3.819 -0.673 - 2TET N2 66 4.203 3.884 -0.543 - 2TET C42 67 4.158 3.926 -0.776 - 2TET C43 68 3.638 3.329 -0.500 - 2TET C44 69 3.682 3.242 -0.398 - 2TET H20 70 3.908 3.449 -0.248 - 2TET H21 71 3.836 3.594 -0.431 - 2TET H22 72 3.781 3.735 -0.881 - 2TET H23 73 3.576 3.948 -1.076 - 2TET H24 74 3.703 3.830 -1.058 - 2TET H25 75 3.652 3.933 -0.923 - 2TET H26 76 3.377 3.646 -0.808 - 2TET H27 77 3.441 3.516 -0.609 - 2TET H28 78 3.887 3.383 -0.686 - 2TET H29 79 4.127 3.346 -0.679 - 2TET H30 80 4.276 3.554 -0.693 - 2TET H31 81 3.937 3.805 -0.672 - 2TET H32 82 4.308 3.788 -0.702 - 2TET H33 83 4.126 3.868 -0.479 - 2TET H34 84 4.227 4.008 -0.796 - 2TET H35 85 4.066 3.971 -0.739 - 2TET H36 86 4.141 3.869 -0.868 - 2TET H37 87 3.570 3.288 -0.575 - 2TET H38 88 3.639 3.143 -0.386 - 3TET C45 89 4.302 3.963 -0.495 - 3TET O5 90 4.405 3.989 -0.560 - 3TET C46 91 4.291 4.028 -0.360 - 3TET C47 92 4.181 4.003 -0.280 - 3TET C48 93 4.180 4.045 -0.144 - 3TET C49 94 4.290 4.116 -0.091 - 3TET C50 95 4.279 4.163 0.049 - 3TET C51 96 4.268 4.068 0.156 - 3TET C52 97 4.245 4.117 0.286 - 3TET C53 98 4.250 4.254 0.316 - 3TET O6 99 4.221 4.289 0.444 - 3TET C54 100 4.251 4.422 0.492 - 3TET C55 101 4.265 4.340 0.208 - 3TET C56 102 4.277 4.295 0.078 - 3TET C57 103 4.287 3.921 0.146 - 3TET C58 104 4.388 3.874 0.067 - 3TET C59 105 4.416 3.736 0.061 - 3TET C60 106 4.326 3.647 0.115 - 3TET C61 107 4.214 3.690 0.189 - 3TET C62 108 4.200 3.826 0.199 - 3TET C63 109 4.112 3.590 0.239 - 3TET N3 110 3.979 3.625 0.189 - 3TET C64 111 4.106 3.597 0.392 - 3TET C65 112 4.394 4.150 -0.180 - 3TET C66 113 4.397 4.104 -0.306 - 3TET H39 114 4.094 3.955 -0.321 - 3TET H40 115 4.095 4.022 -0.080 - 3TET H41 116 4.230 4.047 0.368 - 3TET H42 117 4.359 4.437 0.510 - 3TET H43 118 4.196 4.434 0.587 - 3TET H44 119 4.222 4.498 0.421 - 3TET H45 120 4.252 4.446 0.224 - 3TET H46 121 4.301 4.367 -0.000 - 3TET H47 122 4.457 3.948 0.024 - 3TET H48 123 4.510 3.710 0.012 - 3TET H49 124 4.339 3.541 0.090 - 3TET H50 125 4.113 3.864 0.252 - 3TET H51 126 4.147 3.491 0.210 - 3TET H52 127 3.924 3.688 0.246 - 3TET H53 128 4.207 3.571 0.425 - 3TET H54 129 4.038 3.521 0.432 - 3TET H55 130 4.082 3.699 0.425 - 3TET H56 131 4.482 4.206 -0.150 - 3TET H57 132 4.485 4.117 -0.367 - 4TET C67 133 3.935 3.588 0.060 - 4TET O7 134 3.995 3.503 -0.001 - 4TET C68 135 3.817 3.640 -0.003 - 4TET C69 136 3.710 3.557 -0.042 - 4TET C70 137 3.609 3.609 -0.123 - 4TET C71 138 3.607 3.745 -0.162 - 4TET C72 139 3.492 3.797 -0.235 - 4TET C73 140 3.427 3.914 -0.201 - 4TET C74 141 3.329 3.964 -0.287 - 4TET C75 142 3.293 3.895 -0.406 - 4TET O8 143 3.191 3.948 -0.489 - 4TET C76 144 3.230 4.070 -0.541 - 4TET C77 145 3.362 3.781 -0.443 - 4TET C78 146 3.455 3.733 -0.357 - 4TET C79 147 3.452 3.995 -0.082 - 4TET C80 148 3.481 4.130 -0.086 - 4TET C81 149 3.499 4.210 0.023 - 4TET C82 150 3.494 4.145 0.147 - 4TET C83 151 3.467 4.009 0.167 - 4TET C84 152 3.447 3.933 0.046 - 4TET C85 153 3.476 3.951 0.305 - 4TET N4 154 3.598 3.872 0.301 - 4TET C86 155 3.351 3.876 0.333 - 4TET C87 156 3.714 3.819 -0.128 - 4TET C88 157 3.816 3.770 -0.037 - 4TET H58 158 3.713 3.450 -0.018 - 4TET H59 159 3.534 3.535 -0.152 - 4TET H60 160 3.279 4.046 -0.237 - 4TET H61 161 3.317 4.051 -0.606 - 4TET H62 162 3.256 4.148 -0.469 - 4TET H63 163 3.151 4.111 -0.605 - 4TET H64 164 3.340 3.730 -0.537 - 4TET H65 165 3.502 3.638 -0.383 - 4TET H66 166 3.496 4.182 -0.181 - 4TET H67 167 3.530 4.314 0.012 - 4TET H68 168 3.510 4.214 0.229 - 4TET H69 169 3.430 3.826 0.056 - 4TET H70 170 3.491 4.030 0.379 - 4TET H71 171 3.602 3.812 0.220 - 4TET H72 172 3.317 3.812 0.251 - 4TET H73 173 3.275 3.951 0.358 - 4TET H74 174 3.369 3.822 0.427 - 4TET H75 175 3.722 3.927 -0.145 - 4TET H76 176 3.893 3.839 -0.005 - 5CAP C89 177 4.106 3.393 0.759 - 5CAP O9 178 4.126 3.264 0.690 - 5CAP H77 179 4.103 3.478 0.689 - 5CAP H78 180 4.192 3.422 0.820 - 5CAP H79 181 4.017 3.391 0.822 - 6CAP C90 182 3.766 4.119 0.649 - 6CAP C91 183 3.816 4.014 0.560 - 6CAP C92 184 3.860 3.897 0.641 - 6CAP C93 185 3.935 4.064 0.479 - 6CAP O10 186 3.705 3.995 0.471 - 6CAP C94 187 3.713 3.900 0.370 - 6CAP O11 188 3.812 3.839 0.327 - 6CAP H80 189 3.718 4.073 0.735 - 6CAP H81 190 3.696 4.193 0.608 - 6CAP H82 191 3.855 4.169 0.690 - 6CAP H83 192 3.792 3.857 0.715 - 6CAP H84 193 3.951 3.920 0.697 - 6CAP H85 194 3.888 3.817 0.572 - 6CAP H86 195 3.905 4.138 0.404 - 6CAP H87 196 4.014 4.102 0.544 - 6CAP H88 197 3.980 3.986 0.418 - 4.35831 4.35831 4.35831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 140000.0 - 197 - 1TET C1 1 3.756 2.810 0.684 - 1TET O1 2 3.675 2.726 0.713 - 1TET C2 3 3.852 2.789 0.572 - 1TET C3 4 3.849 2.668 0.504 - 1TET C4 5 3.937 2.638 0.396 - 1TET C5 6 4.035 2.732 0.359 - 1TET C6 7 4.135 2.697 0.258 - 1TET C7 8 4.183 2.788 0.162 - 1TET C8 9 4.268 2.747 0.060 - 1TET C9 10 4.308 2.615 0.049 - 1TET O2 11 4.394 2.592 -0.052 - 1TET C10 12 4.469 2.472 -0.063 - 1TET C11 13 4.260 2.518 0.143 - 1TET C12 14 4.175 2.561 0.243 - 1TET C13 15 4.141 2.931 0.152 - 1TET C14 16 4.233 3.034 0.138 - 1TET C15 17 4.192 3.168 0.126 - 1TET C16 18 4.050 3.199 0.122 - 1TET C17 19 3.959 3.090 0.128 - 1TET C18 20 4.005 2.958 0.139 - 1TET C19 21 3.808 3.118 0.127 - 1TET N1 22 3.771 3.207 0.018 - 1TET C20 23 3.756 3.174 0.257 - 1TET C21 24 4.043 2.853 0.432 - 1TET C22 25 3.951 2.883 0.538 - 1TET H1 26 3.771 2.596 0.530 - 1TET H2 27 3.938 2.543 0.343 - 1TET H3 28 4.308 2.815 -0.015 - 1TET H4 29 4.399 2.396 -0.099 - 1TET H5 30 4.517 2.436 0.028 - 1TET H6 31 4.541 2.497 -0.141 - 1TET H7 32 4.277 2.413 0.127 - 1TET H8 33 4.152 2.477 0.310 - 1TET H9 34 4.340 3.018 0.145 - 1TET H10 35 4.260 3.253 0.129 - 1TET H11 36 4.016 3.301 0.117 - 1TET H12 37 3.946 2.867 0.133 - 1TET H13 38 3.752 3.026 0.111 - 1TET H14 39 3.769 3.306 0.041 - 1TET H15 40 3.812 3.266 0.280 - 1TET H16 41 3.756 3.101 0.337 - 1TET H17 42 3.651 3.207 0.248 - 1TET H18 43 4.114 2.928 0.399 - 1TET H19 44 3.948 2.978 0.589 - 2TET C23 45 3.764 3.164 -0.114 - 2TET O3 46 3.760 3.043 -0.130 - 2TET C24 47 3.745 3.251 -0.234 - 2TET C25 48 3.757 3.390 -0.222 - 2TET C26 49 3.717 3.469 -0.329 - 2TET C27 50 3.663 3.418 -0.445 - 2TET C28 51 3.616 3.500 -0.557 - 2TET C29 52 3.699 3.574 -0.647 - 2TET C30 53 3.631 3.651 -0.745 - 2TET C31 54 3.490 3.643 -0.758 - 2TET O4 55 3.405 3.713 -0.838 - 2TET C32 56 3.459 3.785 -0.946 - 2TET C33 57 3.417 3.563 -0.678 - 2TET C34 58 3.478 3.492 -0.579 - 2TET C35 59 3.847 3.578 -0.641 - 2TET C36 60 3.921 3.463 -0.614 - 2TET C37 61 4.058 3.462 -0.605 - 2TET C38 62 4.126 3.581 -0.616 - 2TET C39 63 4.057 3.701 -0.639 - 2TET C40 64 3.920 3.694 -0.655 - 2TET C41 65 4.135 3.827 -0.652 - 2TET N2 66 4.147 3.888 -0.516 - 2TET C42 67 4.070 3.929 -0.748 - 2TET C43 68 3.663 3.281 -0.456 - 2TET C44 69 3.701 3.195 -0.355 - 2TET H20 70 3.793 3.426 -0.126 - 2TET H21 71 3.730 3.575 -0.308 - 2TET H22 72 3.687 3.712 -0.815 - 2TET H23 73 3.382 3.827 -1.012 - 2TET H24 74 3.520 3.721 -1.011 - 2TET H25 75 3.524 3.868 -0.915 - 2TET H26 76 3.310 3.544 -0.682 - 2TET H27 77 3.412 3.426 -0.524 - 2TET H28 78 3.870 3.367 -0.615 - 2TET H29 79 4.104 3.365 -0.588 - 2TET H30 80 4.234 3.573 -0.620 - 2TET H31 81 3.860 3.783 -0.674 - 2TET H32 82 4.232 3.799 -0.693 - 2TET H33 83 4.075 3.867 -0.447 - 2TET H34 84 4.131 4.017 -0.768 - 2TET H35 85 3.975 3.970 -0.713 - 2TET H36 86 4.066 3.876 -0.843 - 2TET H37 87 3.619 3.233 -0.542 - 2TET H38 88 3.693 3.087 -0.355 - 3TET C45 89 4.272 3.933 -0.475 - 3TET O5 90 4.364 3.935 -0.555 - 3TET C46 91 4.289 3.970 -0.334 - 3TET C47 92 4.177 3.994 -0.247 - 3TET C48 93 4.196 4.021 -0.111 - 3TET C49 94 4.324 4.031 -0.061 - 3TET C50 95 4.345 4.077 0.084 - 3TET C51 96 4.307 3.994 0.192 - 3TET C52 97 4.319 4.049 0.319 - 3TET C53 98 4.379 4.174 0.343 - 3TET O6 99 4.386 4.212 0.473 - 3TET C54 100 4.507 4.288 0.519 - 3TET C55 101 4.419 4.256 0.239 - 3TET C56 102 4.397 4.204 0.109 - 3TET C57 103 4.255 3.856 0.185 - 3TET C58 104 4.317 3.764 0.101 - 3TET C59 105 4.276 3.634 0.093 - 3TET C60 106 4.176 3.588 0.181 - 3TET C61 107 4.110 3.678 0.268 - 3TET C62 108 4.150 3.815 0.265 - 3TET C63 109 3.993 3.629 0.343 - 3TET N3 110 3.870 3.671 0.277 - 3TET C64 111 3.979 3.676 0.487 - 3TET C65 112 4.435 4.026 -0.142 - 3TET C66 113 4.419 3.991 -0.274 - 3TET H39 114 4.080 3.985 -0.292 - 3TET H40 115 4.111 4.029 -0.044 - 3TET H41 116 4.287 3.987 0.403 - 3TET H42 117 4.594 4.289 0.452 - 3TET H43 118 4.532 4.252 0.618 - 3TET H44 119 4.480 4.394 0.527 - 3TET H45 120 4.461 4.352 0.266 - 3TET H46 121 4.409 4.266 0.020 - 3TET H47 122 4.404 3.798 0.046 - 3TET H48 123 4.328 3.561 0.032 - 3TET H49 124 4.142 3.485 0.185 - 3TET H50 125 4.099 3.886 0.330 - 3TET H51 126 3.994 3.519 0.348 - 3TET H52 127 3.849 3.771 0.280 - 3TET H53 128 4.061 3.638 0.549 - 3TET H54 129 3.890 3.636 0.537 - 3TET H55 130 3.972 3.785 0.492 - 3TET H56 131 4.532 4.032 -0.092 - 3TET H57 132 4.506 3.973 -0.336 - 4TET C67 133 3.826 3.610 0.157 - 4TET O7 134 3.838 3.485 0.141 - 4TET C68 135 3.738 3.683 0.067 - 4TET C69 136 3.624 3.622 0.007 - 4TET C70 137 3.545 3.687 -0.089 - 4TET C71 138 3.586 3.811 -0.133 - 4TET C72 139 3.502 3.877 -0.238 - 4TET C73 140 3.458 4.010 -0.233 - 4TET C74 141 3.370 4.061 -0.329 - 4TET C75 142 3.326 3.978 -0.437 - 4TET O8 143 3.247 4.039 -0.533 - 4TET C76 144 3.256 4.012 -0.669 - 4TET C77 145 3.371 3.851 -0.440 - 4TET C78 146 3.451 3.806 -0.342 - 4TET C79 147 3.494 4.100 -0.127 - 4TET C80 148 3.538 4.222 -0.162 - 4TET C81 149 3.574 4.317 -0.065 - 4TET C82 150 3.569 4.281 0.072 - 4TET C83 151 3.523 4.158 0.108 - 4TET C84 152 3.476 4.066 0.009 - 4TET C85 153 3.513 4.124 0.255 - 4TET N4 154 3.608 4.021 0.294 - 4TET C86 155 3.378 4.064 0.287 - 4TET C87 156 3.700 3.875 -0.075 - 4TET C88 157 3.778 3.809 0.016 - 4TET H58 158 3.594 3.519 0.028 - 4TET H59 159 3.460 3.627 -0.122 - 4TET H60 160 3.341 4.166 -0.321 - 4TET H61 161 3.280 4.102 -0.727 - 4TET H62 162 3.162 3.965 -0.702 - 4TET H63 163 3.339 3.944 -0.691 - 4TET H64 164 3.329 3.785 -0.517 - 4TET H65 165 3.487 3.703 -0.341 - 4TET H66 166 3.562 4.244 -0.265 - 4TET H67 167 3.616 4.407 -0.109 - 4TET H68 168 3.621 4.344 0.144 - 4TET H69 169 3.439 3.966 0.023 - 4TET H70 170 3.528 4.212 0.317 - 4TET H71 171 3.582 3.922 0.288 - 4TET H72 172 3.364 3.968 0.236 - 4TET H73 173 3.289 4.124 0.273 - 4TET H74 174 3.376 4.053 0.397 - 4TET H75 175 3.725 3.972 -0.118 - 4TET H76 176 3.871 3.839 0.062 - 5CAP C89 177 3.701 2.946 0.873 - 5CAP O9 178 3.771 2.927 0.747 - 5CAP H77 179 3.651 2.854 0.903 - 5CAP H78 180 3.622 3.021 0.868 - 5CAP H79 181 3.777 2.976 0.947 - 6CAP C90 182 3.907 4.371 0.340 - 6CAP C91 183 3.912 4.221 0.317 - 6CAP C92 184 3.981 4.157 0.437 - 6CAP C93 185 3.995 4.185 0.191 - 6CAP O10 186 3.776 4.181 0.308 - 6CAP C94 187 3.740 4.053 0.298 - 6CAP O11 188 3.813 3.957 0.290 - 6CAP H80 189 4.007 4.416 0.330 - 6CAP H81 190 3.874 4.385 0.444 - 6CAP H82 191 3.840 4.412 0.263 - 6CAP H83 192 3.940 4.186 0.534 - 6CAP H84 193 4.086 4.187 0.433 - 6CAP H85 194 3.979 4.048 0.431 - 6CAP H86 195 4.013 4.076 0.181 - 6CAP H87 196 3.946 4.223 0.102 - 6CAP H88 197 4.093 4.230 0.205 - 4.35911 4.35911 4.35911 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 142000.0 - 197 - 1TET C1 1 3.947 2.916 0.757 - 1TET O1 2 4.023 3.004 0.784 - 1TET C2 3 3.968 2.850 0.626 - 1TET C3 4 3.874 2.754 0.576 - 1TET C4 5 3.898 2.687 0.451 - 1TET C5 6 4.016 2.705 0.384 - 1TET C6 7 4.048 2.644 0.253 - 1TET C7 8 4.088 2.715 0.135 - 1TET C8 9 4.099 2.644 0.014 - 1TET C9 10 4.084 2.506 0.011 - 1TET O2 11 4.117 2.426 -0.096 - 1TET C10 12 4.204 2.478 -0.197 - 1TET C11 13 4.035 2.444 0.124 - 1TET C12 14 4.019 2.506 0.240 - 1TET C13 15 4.091 2.864 0.129 - 1TET C14 16 4.208 2.932 0.090 - 1TET C15 17 4.209 3.072 0.066 - 1TET C16 18 4.092 3.142 0.090 - 1TET C17 19 3.973 3.077 0.122 - 1TET C18 20 3.971 2.936 0.143 - 1TET C19 21 3.851 3.151 0.143 - 1TET N1 22 3.814 3.225 0.021 - 1TET C20 23 3.865 3.243 0.260 - 1TET C21 24 4.110 2.798 0.436 - 1TET C22 25 4.083 2.874 0.554 - 1TET H1 26 3.781 2.725 0.626 - 1TET H2 27 3.833 2.607 0.418 - 1TET H3 28 4.124 2.701 -0.075 - 1TET H4 29 4.146 2.536 -0.268 - 1TET H5 30 4.248 2.399 -0.259 - 1TET H6 31 4.278 2.543 -0.148 - 1TET H7 32 4.023 2.337 0.114 - 1TET H8 33 3.990 2.441 0.321 - 1TET H9 34 4.301 2.878 0.072 - 1TET H10 35 4.301 3.126 0.044 - 1TET H11 36 4.085 3.250 0.076 - 1TET H12 37 3.876 2.886 0.160 - 1TET H13 38 3.771 3.080 0.166 - 1TET H14 39 3.827 3.326 0.028 - 1TET H15 40 3.942 3.319 0.236 - 1TET H16 41 3.903 3.186 0.344 - 1TET H17 42 3.769 3.285 0.289 - 1TET H18 43 4.205 2.812 0.386 - 1TET H19 44 4.162 2.943 0.579 - 2TET C23 45 3.750 3.171 -0.085 - 2TET O3 46 3.733 3.044 -0.084 - 2TET C24 47 3.719 3.250 -0.210 - 2TET C25 48 3.665 3.192 -0.326 - 2TET C26 49 3.646 3.266 -0.447 - 2TET C27 50 3.683 3.404 -0.449 - 2TET C28 51 3.661 3.484 -0.575 - 2TET C29 52 3.762 3.548 -0.651 - 2TET C30 53 3.724 3.622 -0.757 - 2TET C31 54 3.590 3.626 -0.800 - 2TET O4 55 3.541 3.689 -0.913 - 2TET C32 56 3.628 3.770 -0.988 - 2TET C33 57 3.492 3.544 -0.736 - 2TET C34 58 3.530 3.482 -0.619 - 2TET C35 59 3.911 3.535 -0.626 - 2TET C36 60 3.975 3.419 -0.586 - 2TET C37 61 4.118 3.424 -0.566 - 2TET C38 62 4.191 3.537 -0.591 - 2TET C39 63 4.124 3.655 -0.642 - 2TET C40 64 3.991 3.647 -0.662 - 2TET C41 65 4.211 3.778 -0.676 - 2TET N2 66 4.245 3.829 -0.551 - 2TET C42 67 4.137 3.895 -0.754 - 2TET C43 68 3.752 3.458 -0.336 - 2TET C44 69 3.768 3.379 -0.221 - 2TET H20 70 3.643 3.086 -0.330 - 2TET H21 71 3.599 3.220 -0.533 - 2TET H22 72 3.801 3.670 -0.817 - 2TET H23 73 3.569 3.834 -1.056 - 2TET H24 74 3.700 3.712 -1.048 - 2TET H25 75 3.685 3.836 -0.922 - 2TET H26 76 3.388 3.549 -0.765 - 2TET H27 77 3.445 3.435 -0.570 - 2TET H28 78 3.916 3.329 -0.574 - 2TET H29 79 4.178 3.339 -0.536 - 2TET H30 80 4.297 3.534 -0.574 - 2TET H31 81 3.940 3.736 -0.696 - 2TET H32 82 4.297 3.748 -0.736 - 2TET H33 83 4.173 3.814 -0.480 - 2TET H34 84 4.053 3.929 -0.694 - 2TET H35 85 4.107 3.865 -0.855 - 2TET H36 86 4.215 3.972 -0.769 - 2TET H37 87 3.776 3.564 -0.332 - 2TET H38 88 3.813 3.426 -0.133 - 3TET C45 89 4.342 3.921 -0.522 - 3TET O5 90 4.416 3.952 -0.613 - 3TET C46 91 4.353 3.979 -0.389 - 3TET C47 92 4.469 4.036 -0.337 - 3TET C48 93 4.464 4.092 -0.206 - 3TET C49 94 4.349 4.078 -0.117 - 3TET C50 95 4.344 4.143 0.012 - 3TET C51 96 4.298 4.072 0.131 - 3TET C52 97 4.269 4.140 0.250 - 3TET C53 98 4.310 4.265 0.267 - 3TET O6 99 4.298 4.315 0.397 - 3TET C54 100 4.359 4.435 0.438 - 3TET C55 101 4.374 4.330 0.156 - 3TET C56 102 4.388 4.276 0.032 - 3TET C57 103 4.275 3.930 0.135 - 3TET C58 104 4.383 3.850 0.095 - 3TET C59 105 4.354 3.711 0.092 - 3TET C60 106 4.237 3.654 0.139 - 3TET C61 107 4.144 3.734 0.195 - 3TET C62 108 4.157 3.876 0.188 - 3TET C63 109 4.028 3.671 0.264 - 3TET N3 110 3.911 3.715 0.194 - 3TET C64 111 4.008 3.721 0.406 - 3TET C65 112 4.235 4.007 -0.166 - 3TET C66 113 4.239 3.973 -0.299 - 3TET H39 114 4.547 4.067 -0.406 - 3TET H40 115 4.548 4.154 -0.174 - 3TET H41 116 4.219 4.096 0.335 - 3TET H42 117 4.393 4.427 0.541 - 3TET H43 118 4.299 4.525 0.425 - 3TET H44 119 4.456 4.451 0.388 - 3TET H45 120 4.405 4.433 0.174 - 3TET H46 121 4.441 4.333 -0.044 - 3TET H47 122 4.481 3.888 0.066 - 3TET H48 123 4.434 3.641 0.067 - 3TET H49 124 4.226 3.547 0.136 - 3TET H50 125 4.084 3.945 0.229 - 3TET H51 126 4.035 3.562 0.271 - 3TET H52 127 3.889 3.814 0.202 - 3TET H53 128 4.101 3.710 0.461 - 3TET H54 129 3.933 3.661 0.458 - 3TET H55 130 3.977 3.825 0.405 - 3TET H56 131 4.139 3.995 -0.119 - 3TET H57 132 4.146 3.931 -0.337 - 4TET C67 133 3.831 3.640 0.110 - 4TET O7 134 3.860 3.521 0.092 - 4TET C68 135 3.738 3.705 0.016 - 4TET C69 136 3.618 3.647 -0.012 - 4TET C70 137 3.525 3.710 -0.097 - 4TET C71 138 3.547 3.833 -0.160 - 4TET C72 139 3.449 3.899 -0.247 - 4TET C73 140 3.408 4.033 -0.227 - 4TET C74 141 3.325 4.087 -0.325 - 4TET C75 142 3.284 4.016 -0.444 - 4TET O8 143 3.216 4.087 -0.537 - 4TET C76 144 3.155 4.028 -0.653 - 4TET C77 145 3.332 3.886 -0.461 - 4TET C78 146 3.414 3.826 -0.364 - 4TET C79 147 3.452 4.112 -0.114 - 4TET C80 148 3.509 4.240 -0.145 - 4TET C81 149 3.561 4.307 -0.031 - 4TET C82 150 3.549 4.252 0.096 - 4TET C83 151 3.495 4.127 0.115 - 4TET C84 152 3.442 4.058 0.009 - 4TET C85 153 3.510 4.070 0.256 - 4TET N4 154 3.633 3.999 0.250 - 4TET C86 155 3.393 3.969 0.286 - 4TET C87 156 3.671 3.895 -0.126 - 4TET C88 157 3.762 3.837 -0.035 - 4TET H58 158 3.594 3.551 0.029 - 4TET H59 159 3.434 3.656 -0.121 - 4TET H60 160 3.289 4.190 -0.318 - 4TET H61 161 3.232 3.972 -0.707 - 4TET H62 162 3.099 4.101 -0.713 - 4TET H63 163 3.087 3.947 -0.625 - 4TET H64 164 3.306 3.824 -0.547 - 4TET H65 165 3.454 3.726 -0.378 - 4TET H66 166 3.511 4.290 -0.242 - 4TET H67 167 3.607 4.405 -0.038 - 4TET H68 168 3.604 4.300 0.176 - 4TET H69 169 3.397 3.960 0.014 - 4TET H70 170 3.510 4.150 0.331 - 4TET H71 171 3.662 3.976 0.156 - 4TET H72 172 3.418 3.911 0.376 - 4TET H73 173 3.380 3.898 0.205 - 4TET H74 174 3.298 4.020 0.305 - 4TET H75 175 3.692 3.991 -0.173 - 4TET H76 176 3.847 3.901 -0.015 - 5CAP C89 177 3.868 2.918 0.984 - 5CAP O9 178 3.855 2.876 0.846 - 5CAP H77 179 3.856 3.027 0.984 - 5CAP H78 180 3.965 2.889 1.027 - 5CAP H79 181 3.795 2.872 1.052 - 6CAP C90 182 3.939 4.029 0.588 - 6CAP C91 183 3.816 4.114 0.550 - 6CAP C92 184 3.880 4.234 0.475 - 6CAP C93 185 3.741 4.169 0.671 - 6CAP O10 186 3.712 4.054 0.470 - 6CAP C94 187 3.731 4.018 0.340 - 6CAP O11 188 3.841 3.993 0.296 - 6CAP H80 189 3.992 4.067 0.675 - 6CAP H81 190 4.005 4.027 0.501 - 6CAP H82 191 3.909 3.929 0.616 - 6CAP H83 192 3.802 4.303 0.441 - 6CAP H84 193 3.947 4.210 0.392 - 6CAP H85 194 3.938 4.299 0.541 - 6CAP H86 195 3.700 4.082 0.724 - 6CAP H87 196 3.804 4.233 0.732 - 6CAP H88 197 3.656 4.231 0.641 - 4.35353 4.35353 4.35353 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 148000.0 - 197 - 1TET C1 1 3.749 3.048 0.643 - 1TET O1 2 3.678 2.948 0.638 - 1TET C2 3 3.875 3.046 0.553 - 1TET C3 4 3.896 2.937 0.461 - 1TET C4 5 4.011 2.935 0.381 - 1TET C5 6 4.095 3.050 0.376 - 1TET C6 7 4.214 3.060 0.286 - 1TET C7 8 4.210 3.014 0.149 - 1TET C8 9 4.326 3.019 0.072 - 1TET C9 10 4.444 3.065 0.126 - 1TET O2 11 4.551 3.071 0.041 - 1TET C10 12 4.680 3.046 0.099 - 1TET C11 13 4.448 3.116 0.262 - 1TET C12 14 4.335 3.104 0.336 - 1TET C13 15 4.077 2.969 0.076 - 1TET C14 16 4.067 2.841 0.010 - 1TET C15 17 3.951 2.804 -0.045 - 1TET C16 18 3.841 2.885 -0.037 - 1TET C17 19 3.849 3.012 0.033 - 1TET C18 20 3.969 3.050 0.079 - 1TET C19 21 3.722 3.088 0.049 - 1TET N1 22 3.708 3.183 -0.064 - 1TET C20 23 3.715 3.153 0.189 - 1TET C21 24 4.069 3.156 0.465 - 1TET C22 25 3.960 3.154 0.555 - 1TET H1 26 3.821 2.858 0.457 - 1TET H2 27 4.038 2.848 0.324 - 1TET H3 28 4.316 2.982 -0.029 - 1TET H4 29 4.679 2.957 0.164 - 1TET H5 30 4.707 3.134 0.158 - 1TET H6 31 4.751 3.032 0.017 - 1TET H7 32 4.537 3.153 0.311 - 1TET H8 33 4.334 3.137 0.440 - 1TET H9 34 4.154 2.777 0.019 - 1TET H10 35 3.941 2.714 -0.105 - 1TET H11 36 3.752 2.851 -0.091 - 1TET H12 37 3.982 3.150 0.117 - 1TET H13 38 3.640 3.016 0.041 - 1TET H14 39 3.783 3.250 -0.074 - 1TET H15 40 3.801 3.216 0.211 - 1TET H16 41 3.715 3.072 0.263 - 1TET H17 42 3.622 3.210 0.197 - 1TET H18 43 4.139 3.239 0.453 - 1TET H19 44 3.935 3.238 0.619 - 2TET C23 45 3.617 3.169 -0.168 - 2TET O3 46 3.541 3.074 -0.168 - 2TET C24 47 3.615 3.266 -0.281 - 2TET C25 48 3.712 3.378 -0.300 - 2TET C26 49 3.699 3.453 -0.411 - 2TET C27 50 3.597 3.433 -0.508 - 2TET C28 51 3.582 3.523 -0.628 - 2TET C29 52 3.689 3.560 -0.709 - 2TET C30 53 3.664 3.639 -0.820 - 2TET C31 54 3.536 3.694 -0.853 - 2TET O4 55 3.517 3.760 -0.968 - 2TET C32 56 3.399 3.733 -1.042 - 2TET C33 57 3.433 3.659 -0.767 - 2TET C34 58 3.455 3.572 -0.659 - 2TET C35 59 3.831 3.518 -0.694 - 2TET C36 60 3.869 3.382 -0.687 - 2TET C37 61 4.003 3.342 -0.676 - 2TET C38 62 4.096 3.445 -0.668 - 2TET C39 63 4.063 3.584 -0.660 - 2TET C40 64 3.929 3.618 -0.679 - 2TET C41 65 4.180 3.683 -0.635 - 2TET N2 66 4.192 3.718 -0.495 - 2TET C42 67 4.155 3.807 -0.712 - 2TET C43 68 3.503 3.334 -0.489 - 2TET C44 69 3.514 3.246 -0.376 - 2TET H20 70 3.792 3.383 -0.227 - 2TET H21 71 3.762 3.542 -0.416 - 2TET H22 72 3.745 3.654 -0.891 - 2TET H23 73 3.313 3.785 -0.999 - 2TET H24 74 3.377 3.626 -1.048 - 2TET H25 75 3.415 3.780 -1.138 - 2TET H26 76 3.331 3.692 -0.783 - 2TET H27 77 3.369 3.552 -0.595 - 2TET H28 78 3.794 3.303 -0.686 - 2TET H29 79 4.039 3.239 -0.673 - 2TET H30 80 4.199 3.408 -0.662 - 2TET H31 81 3.889 3.719 -0.686 - 2TET H32 82 4.271 3.644 -0.682 - 2TET H33 83 4.108 3.763 -0.458 - 2TET H34 84 4.087 3.883 -0.673 - 2TET H35 85 4.115 3.785 -0.811 - 2TET H36 86 4.255 3.850 -0.722 - 2TET H37 87 3.417 3.319 -0.553 - 2TET H38 88 3.432 3.178 -0.357 - 3TET C45 89 4.316 3.739 -0.431 - 3TET O5 90 4.416 3.691 -0.481 - 3TET C46 91 4.329 3.784 -0.289 - 3TET C47 92 4.223 3.781 -0.198 - 3TET C48 93 4.231 3.843 -0.074 - 3TET C49 94 4.354 3.892 -0.029 - 3TET C50 95 4.377 3.945 0.113 - 3TET C51 96 4.352 3.859 0.221 - 3TET C52 97 4.364 3.907 0.351 - 3TET C53 98 4.408 4.040 0.374 - 3TET O6 99 4.443 4.077 0.498 - 3TET C54 100 4.533 4.183 0.524 - 3TET C55 101 4.431 4.121 0.262 - 3TET C56 102 4.402 4.079 0.132 - 3TET C57 103 4.318 3.718 0.203 - 3TET C58 104 4.398 3.628 0.143 - 3TET C59 105 4.362 3.490 0.131 - 3TET C60 106 4.233 3.456 0.178 - 3TET C61 107 4.146 3.553 0.228 - 3TET C62 108 4.195 3.681 0.255 - 3TET C63 109 4.007 3.529 0.263 - 3TET N3 110 3.914 3.607 0.184 - 3TET C64 111 3.990 3.547 0.409 - 3TET C65 112 4.461 3.897 -0.117 - 3TET C66 113 4.443 3.845 -0.246 - 3TET H39 114 4.126 3.741 -0.227 - 3TET H40 115 4.141 3.836 -0.015 - 3TET H41 116 4.345 3.836 0.431 - 3TET H42 117 4.570 4.166 0.625 - 3TET H43 118 4.483 4.280 0.516 - 3TET H44 119 4.617 4.183 0.457 - 3TET H45 120 4.447 4.226 0.281 - 3TET H46 121 4.405 4.143 0.045 - 3TET H47 122 4.495 3.656 0.103 - 3TET H48 123 4.423 3.411 0.088 - 3TET H49 124 4.191 3.358 0.162 - 3TET H50 125 4.129 3.746 0.311 - 3TET H51 126 3.996 3.423 0.237 - 3TET H52 127 3.881 3.696 0.219 - 3TET H53 128 4.070 3.500 0.466 - 3TET H54 129 3.899 3.497 0.442 - 3TET H55 130 3.979 3.653 0.436 - 3TET H56 131 4.562 3.927 -0.093 - 3TET H57 132 4.529 3.854 -0.312 - 4TET C67 133 3.840 3.559 0.079 - 4TET O7 134 3.838 3.443 0.048 - 4TET C68 135 3.751 3.660 0.009 - 4TET C69 136 3.783 3.794 -0.003 - 4TET C70 137 3.700 3.879 -0.083 - 4TET C71 138 3.595 3.833 -0.155 - 4TET C72 139 3.505 3.924 -0.232 - 4TET C73 140 3.454 4.052 -0.190 - 4TET C74 141 3.368 4.126 -0.273 - 4TET C75 142 3.328 4.080 -0.400 - 4TET O8 143 3.256 4.150 -0.488 - 4TET C76 144 3.158 4.237 -0.425 - 4TET C77 145 3.380 3.958 -0.441 - 4TET C78 146 3.462 3.876 -0.356 - 4TET C79 147 3.484 4.114 -0.058 - 4TET C80 148 3.520 4.249 -0.049 - 4TET C81 149 3.558 4.302 0.076 - 4TET C82 150 3.567 4.221 0.189 - 4TET C83 151 3.517 4.085 0.184 - 4TET C84 152 3.475 4.031 0.058 - 4TET C85 153 3.515 4.001 0.308 - 4TET N4 154 3.608 3.897 0.294 - 4TET C86 155 3.380 3.943 0.328 - 4TET C87 156 3.568 3.698 -0.147 - 4TET C88 157 3.642 3.609 -0.065 - 4TET H58 158 3.870 3.842 0.042 - 4TET H59 159 3.724 3.985 -0.088 - 4TET H60 160 3.322 4.222 -0.254 - 4TET H61 161 3.204 4.332 -0.394 - 4TET H62 162 3.110 4.195 -0.335 - 4TET H63 163 3.075 4.259 -0.492 - 4TET H64 164 3.363 3.911 -0.538 - 4TET H65 165 3.508 3.787 -0.396 - 4TET H66 166 3.526 4.315 -0.133 - 4TET H67 167 3.580 4.407 0.097 - 4TET H68 168 3.605 4.257 0.284 - 4TET H69 169 3.447 3.927 0.050 - 4TET H70 170 3.538 4.063 0.396 - 4TET H71 171 3.588 3.825 0.225 - 4TET H72 172 3.376 3.882 0.419 - 4TET H73 173 3.349 3.880 0.244 - 4TET H74 174 3.306 4.023 0.338 - 4TET H75 175 3.485 3.655 -0.204 - 4TET H76 176 3.612 3.505 -0.053 - 5CAP C89 177 3.616 3.140 0.823 - 5CAP O9 178 3.724 3.152 0.724 - 5CAP H77 179 3.524 3.097 0.782 - 5CAP H78 180 3.594 3.239 0.863 - 5CAP H79 181 3.651 3.082 0.908 - 6CAP C90 182 3.988 4.062 0.239 - 6CAP C91 183 3.914 4.086 0.375 - 6CAP C92 184 3.905 4.235 0.397 - 6CAP C93 185 3.998 4.025 0.494 - 6CAP O10 186 3.778 4.041 0.370 - 6CAP C94 187 3.742 3.926 0.323 - 6CAP O11 188 3.811 3.824 0.315 - 6CAP H80 189 4.087 4.109 0.237 - 6CAP H81 190 3.929 4.099 0.155 - 6CAP H82 191 4.010 3.955 0.230 - 6CAP H83 192 3.858 4.278 0.308 - 6CAP H84 193 4.002 4.285 0.398 - 6CAP H85 194 3.847 4.260 0.486 - 6CAP H86 195 3.959 4.058 0.591 - 6CAP H87 196 4.000 3.916 0.487 - 6CAP H88 197 4.102 4.055 0.481 - 4.35906 4.35906 4.35906 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150000.0 - 197 - 1TET C1 1 3.701 2.971 0.653 - 1TET O1 2 3.665 2.854 0.642 - 1TET C2 3 3.817 3.007 0.566 - 1TET C3 4 3.866 2.917 0.471 - 1TET C4 5 3.981 2.937 0.402 - 1TET C5 6 4.058 3.052 0.420 - 1TET C6 7 4.182 3.077 0.348 - 1TET C7 8 4.188 3.085 0.208 - 1TET C8 9 4.310 3.112 0.148 - 1TET C9 10 4.427 3.135 0.228 - 1TET O2 11 4.547 3.185 0.176 - 1TET C10 12 4.585 3.134 0.046 - 1TET C11 13 4.415 3.129 0.369 - 1TET C12 14 4.296 3.099 0.425 - 1TET C13 15 4.080 3.044 0.117 - 1TET C14 16 4.105 2.954 0.014 - 1TET C15 17 4.001 2.910 -0.069 - 1TET C16 18 3.873 2.955 -0.048 - 1TET C17 19 3.845 3.047 0.051 - 1TET C18 20 3.949 3.089 0.132 - 1TET C19 21 3.700 3.090 0.069 - 1TET N1 22 3.673 3.183 -0.034 - 1TET C20 23 3.655 3.144 0.203 - 1TET C21 24 4.008 3.151 0.504 - 1TET C22 25 3.888 3.127 0.581 - 1TET H1 26 3.823 2.818 0.459 - 1TET H2 27 4.017 2.863 0.330 - 1TET H3 28 4.320 3.105 0.040 - 1TET H4 29 4.520 3.048 0.029 - 1TET H5 30 4.692 3.106 0.039 - 1TET H6 31 4.569 3.208 -0.032 - 1TET H7 32 4.506 3.146 0.426 - 1TET H8 33 4.281 3.092 0.533 - 1TET H9 34 4.207 2.922 -0.007 - 1TET H10 35 4.018 2.849 -0.157 - 1TET H11 36 3.787 2.920 -0.105 - 1TET H12 37 3.932 3.158 0.215 - 1TET H13 38 3.645 2.996 0.054 - 1TET H14 39 3.730 3.267 -0.028 - 1TET H15 40 3.552 3.179 0.195 - 1TET H16 41 3.721 3.229 0.224 - 1TET H17 42 3.657 3.063 0.277 - 1TET H18 43 4.063 3.243 0.522 - 1TET H19 44 3.855 3.206 0.648 - 2TET C23 45 3.590 3.158 -0.146 - 2TET O3 46 3.522 3.060 -0.138 - 2TET C24 47 3.586 3.238 -0.267 - 2TET C25 48 3.667 3.349 -0.278 - 2TET C26 49 3.658 3.435 -0.386 - 2TET C27 50 3.569 3.409 -0.493 - 2TET C28 51 3.548 3.504 -0.606 - 2TET C29 52 3.649 3.568 -0.671 - 2TET C30 53 3.624 3.663 -0.776 - 2TET C31 54 3.493 3.679 -0.822 - 2TET O4 55 3.477 3.771 -0.922 - 2TET C32 56 3.358 3.756 -1.002 - 2TET C33 57 3.387 3.613 -0.759 - 2TET C34 58 3.414 3.528 -0.648 - 2TET C35 59 3.796 3.543 -0.645 - 2TET C36 60 3.849 3.417 -0.636 - 2TET C37 61 3.987 3.397 -0.633 - 2TET C38 62 4.078 3.504 -0.631 - 2TET C39 63 4.028 3.635 -0.632 - 2TET C40 64 3.886 3.653 -0.633 - 2TET C41 65 4.124 3.754 -0.647 - 2TET N2 66 4.144 3.807 -0.509 - 2TET C42 67 4.069 3.866 -0.747 - 2TET C43 68 3.488 3.293 -0.481 - 2TET C44 69 3.505 3.205 -0.375 - 2TET H20 70 3.740 3.378 -0.205 - 2TET H21 71 3.723 3.521 -0.402 - 2TET H22 72 3.702 3.723 -0.822 - 2TET H23 73 3.374 3.812 -1.095 - 2TET H24 74 3.265 3.793 -0.959 - 2TET H25 75 3.349 3.651 -1.029 - 2TET H26 76 3.283 3.635 -0.780 - 2TET H27 77 3.325 3.490 -0.597 - 2TET H28 78 3.786 3.327 -0.638 - 2TET H29 79 4.008 3.290 -0.638 - 2TET H30 80 4.184 3.481 -0.634 - 2TET H31 81 3.857 3.758 -0.634 - 2TET H32 82 4.219 3.709 -0.681 - 2TET H33 83 4.063 3.786 -0.451 - 2TET H34 84 3.985 3.924 -0.707 - 2TET H35 85 4.045 3.818 -0.843 - 2TET H36 86 4.151 3.938 -0.758 - 2TET H37 87 3.416 3.264 -0.557 - 2TET H38 88 3.442 3.116 -0.371 - 3TET C45 89 4.254 3.861 -0.461 - 3TET O5 90 4.345 3.886 -0.536 - 3TET C46 91 4.278 3.890 -0.319 - 3TET C47 92 4.192 3.847 -0.217 - 3TET C48 93 4.209 3.881 -0.083 - 3TET C49 94 4.322 3.948 -0.041 - 3TET C50 95 4.349 3.986 0.097 - 3TET C51 96 4.367 3.888 0.197 - 3TET C52 97 4.392 3.928 0.329 - 3TET C53 98 4.408 4.062 0.359 - 3TET O6 99 4.429 4.090 0.495 - 3TET C54 100 4.449 4.225 0.533 - 3TET C55 101 4.387 4.167 0.265 - 3TET C56 102 4.359 4.122 0.130 - 3TET C57 103 4.347 3.743 0.168 - 3TET C58 104 4.444 3.667 0.101 - 3TET C59 105 4.422 3.531 0.076 - 3TET C60 106 4.302 3.475 0.110 - 3TET C61 107 4.196 3.549 0.163 - 3TET C62 108 4.225 3.683 0.200 - 3TET C63 109 4.069 3.480 0.211 - 3TET N3 110 3.954 3.563 0.169 - 3TET C64 111 4.070 3.472 0.361 - 3TET C65 112 4.413 3.989 -0.145 - 3TET C66 113 4.400 3.957 -0.278 - 3TET H39 114 4.095 3.805 -0.246 - 3TET H40 115 4.133 3.861 -0.009 - 3TET H41 116 4.402 3.852 0.407 - 3TET H42 117 4.470 4.230 0.640 - 3TET H43 118 4.357 4.284 0.520 - 3TET H44 119 4.535 4.271 0.480 - 3TET H45 120 4.391 4.273 0.283 - 3TET H46 121 4.353 4.201 0.056 - 3TET H47 122 4.545 3.702 0.078 - 3TET H48 123 4.501 3.479 0.022 - 3TET H49 124 4.299 3.368 0.099 - 3TET H50 125 4.151 3.740 0.257 - 3TET H51 126 4.057 3.378 0.172 - 3TET H52 127 3.961 3.660 0.200 - 3TET H53 128 3.985 3.424 0.409 - 3TET H54 129 4.075 3.573 0.402 - 3TET H55 130 4.157 3.417 0.397 - 3TET H56 131 4.501 4.047 -0.118 - 3TET H57 132 4.472 3.979 -0.356 - 4TET C67 133 3.865 3.528 0.067 - 4TET O7 134 3.872 3.414 0.021 - 4TET C68 135 3.770 3.622 0.002 - 4TET C69 136 3.809 3.752 -0.020 - 4TET C70 137 3.729 3.833 -0.102 - 4TET C71 138 3.602 3.790 -0.159 - 4TET C72 139 3.529 3.876 -0.252 - 4TET C73 140 3.499 4.016 -0.224 - 4TET C74 141 3.414 4.085 -0.320 - 4TET C75 142 3.381 4.027 -0.444 - 4TET O8 143 3.312 4.104 -0.534 - 4TET C76 144 3.293 4.063 -0.666 - 4TET C77 145 3.430 3.897 -0.472 - 4TET C78 146 3.502 3.825 -0.379 - 4TET C79 147 3.539 4.092 -0.106 - 4TET C80 148 3.591 4.221 -0.119 - 4TET C81 149 3.630 4.289 -0.002 - 4TET C82 150 3.636 4.229 0.123 - 4TET C83 151 3.583 4.100 0.143 - 4TET C84 152 3.529 4.042 0.025 - 4TET C85 153 3.600 4.032 0.276 - 4TET N4 154 3.692 3.922 0.266 - 4TET C86 155 3.465 3.987 0.337 - 4TET C87 156 3.565 3.659 -0.121 - 4TET C88 157 3.646 3.579 -0.047 - 4TET H58 158 3.910 3.782 0.007 - 4TET H59 159 3.765 3.935 -0.115 - 4TET H60 160 3.387 4.188 -0.305 - 4TET H61 161 3.250 4.146 -0.724 - 4TET H62 162 3.224 3.977 -0.664 - 4TET H63 163 3.385 4.031 -0.715 - 4TET H64 164 3.412 3.852 -0.569 - 4TET H65 165 3.532 3.723 -0.400 - 4TET H66 166 3.594 4.265 -0.218 - 4TET H67 167 3.662 4.392 -0.000 - 4TET H68 168 3.680 4.285 0.205 - 4TET H69 169 3.492 3.940 0.034 - 4TET H70 170 3.636 4.110 0.345 - 4TET H71 171 3.681 3.860 0.186 - 4TET H72 172 3.467 3.949 0.439 - 4TET H73 173 3.428 3.903 0.275 - 4TET H74 174 3.393 4.069 0.328 - 4TET H75 175 3.473 3.620 -0.162 - 4TET H76 176 3.613 3.477 -0.034 - 5CAP C89 177 3.526 3.022 0.793 - 5CAP O9 178 3.653 3.059 0.741 - 5CAP H77 179 3.479 2.937 0.742 - 5CAP H78 180 3.455 3.105 0.782 - 5CAP H79 181 3.536 2.993 0.897 - 6CAP C90 182 4.044 4.094 0.370 - 6CAP C91 183 3.972 4.017 0.479 - 6CAP C92 184 3.943 4.102 0.604 - 6CAP C93 185 4.055 3.894 0.522 - 6CAP O10 186 3.836 4.002 0.430 - 6CAP C94 187 3.811 3.917 0.331 - 6CAP O11 188 3.880 3.827 0.282 - 6CAP H80 189 4.077 4.027 0.289 - 6CAP H81 190 4.130 4.147 0.413 - 6CAP H82 191 3.975 4.170 0.334 - 6CAP H83 192 4.035 4.127 0.658 - 6CAP H84 193 3.867 4.054 0.667 - 6CAP H85 194 3.897 4.191 0.563 - 6CAP H86 195 3.991 3.832 0.587 - 6CAP H87 196 4.093 3.827 0.444 - 6CAP H88 197 4.140 3.937 0.574 - 4.35803 4.35803 4.35803 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 160000.0 - 197 - 1TET C1 1 4.341 2.963 0.697 - 1TET O1 2 4.256 3.012 0.768 - 1TET C2 3 4.283 2.876 0.583 - 1TET C3 4 4.142 2.852 0.572 - 1TET C4 5 4.090 2.790 0.454 - 1TET C5 6 4.174 2.738 0.357 - 1TET C6 7 4.120 2.674 0.229 - 1TET C7 8 4.030 2.735 0.150 - 1TET C8 9 3.989 2.667 0.030 - 1TET C9 10 4.032 2.543 -0.005 - 1TET O2 11 3.999 2.503 -0.133 - 1TET C10 12 3.998 2.363 -0.168 - 1TET C11 13 4.119 2.480 0.079 - 1TET C12 14 4.165 2.545 0.201 - 1TET C13 15 3.989 2.878 0.159 - 1TET C14 16 4.097 2.966 0.162 - 1TET C15 17 4.082 3.102 0.148 - 1TET C16 18 3.950 3.155 0.128 - 1TET C17 19 3.840 3.067 0.121 - 1TET C18 20 3.858 2.931 0.143 - 1TET C19 21 3.700 3.128 0.107 - 1TET N1 22 3.684 3.212 -0.007 - 1TET C20 23 3.667 3.188 0.244 - 1TET C21 24 4.313 2.754 0.373 - 1TET C22 25 4.366 2.817 0.485 - 1TET H1 26 4.076 2.866 0.657 - 1TET H2 27 3.984 2.768 0.456 - 1TET H3 28 3.924 2.717 -0.041 - 1TET H4 29 4.093 2.312 -0.149 - 1TET H5 30 3.976 2.334 -0.271 - 1TET H6 31 3.920 2.322 -0.103 - 1TET H7 32 4.169 2.391 0.046 - 1TET H8 33 4.232 2.487 0.264 - 1TET H9 34 4.200 2.934 0.169 - 1TET H10 35 4.162 3.172 0.168 - 1TET H11 36 3.953 3.263 0.113 - 1TET H12 37 3.780 2.855 0.149 - 1TET H13 38 3.629 3.045 0.095 - 1TET H14 39 3.696 3.313 0.012 - 1TET H15 40 3.675 3.110 0.320 - 1TET H16 41 3.566 3.229 0.231 - 1TET H17 42 3.737 3.268 0.269 - 1TET H18 43 4.378 2.713 0.296 - 1TET H19 44 4.473 2.835 0.482 - 2TET C23 45 3.683 3.162 -0.136 - 2TET O3 46 3.675 3.039 -0.158 - 2TET C24 47 3.687 3.258 -0.250 - 2TET C25 48 3.739 3.389 -0.221 - 2TET C26 49 3.745 3.481 -0.330 - 2TET C27 50 3.688 3.452 -0.456 - 2TET C28 51 3.696 3.549 -0.567 - 2TET C29 52 3.814 3.600 -0.633 - 2TET C30 53 3.793 3.670 -0.754 - 2TET C31 54 3.666 3.714 -0.802 - 2TET O4 55 3.666 3.801 -0.911 - 2TET C32 56 3.548 3.789 -0.993 - 2TET C33 57 3.556 3.666 -0.727 - 2TET C34 58 3.569 3.580 -0.619 - 2TET C35 59 3.945 3.559 -0.607 - 2TET C36 60 3.975 3.423 -0.594 - 2TET C37 61 4.103 3.387 -0.569 - 2TET C38 62 4.207 3.484 -0.568 - 2TET C39 63 4.175 3.621 -0.588 - 2TET C40 64 4.044 3.652 -0.599 - 2TET C41 65 4.281 3.726 -0.588 - 2TET N2 66 4.260 3.811 -0.466 - 2TET C42 67 4.275 3.814 -0.714 - 2TET C43 68 3.629 3.320 -0.481 - 2TET C44 69 3.631 3.231 -0.374 - 2TET H20 70 3.785 3.419 -0.128 - 2TET H21 71 3.789 3.581 -0.323 - 2TET H22 72 3.882 3.691 -0.812 - 2TET H23 73 3.572 3.816 -1.096 - 2TET H24 74 3.482 3.866 -0.952 - 2TET H25 75 3.508 3.688 -0.995 - 2TET H26 76 3.457 3.692 -0.764 - 2TET H27 77 3.478 3.544 -0.573 - 2TET H28 78 3.894 3.352 -0.603 - 2TET H29 79 4.130 3.283 -0.555 - 2TET H30 80 4.312 3.457 -0.565 - 2TET H31 81 4.023 3.756 -0.615 - 2TET H32 82 4.378 3.676 -0.581 - 2TET H33 83 4.188 3.777 -0.402 - 2TET H34 84 4.176 3.860 -0.711 - 2TET H35 85 4.290 3.755 -0.806 - 2TET H36 86 4.351 3.893 -0.712 - 2TET H37 87 3.584 3.308 -0.578 - 2TET H38 88 3.590 3.133 -0.393 - 3TET C45 89 4.356 3.888 -0.404 - 3TET O5 90 4.464 3.911 -0.462 - 3TET C46 91 4.344 3.934 -0.264 - 3TET C47 92 4.224 3.911 -0.196 - 3TET C48 93 4.210 3.959 -0.057 - 3TET C49 94 4.311 4.036 0.000 - 3TET C50 95 4.295 4.079 0.142 - 3TET C51 96 4.243 3.999 0.245 - 3TET C52 97 4.230 4.053 0.376 - 3TET C53 98 4.271 4.185 0.405 - 3TET O6 99 4.266 4.213 0.537 - 3TET C54 100 4.321 4.337 0.578 - 3TET C55 101 4.319 4.268 0.301 - 3TET C56 102 4.331 4.211 0.176 - 3TET C57 103 4.212 3.856 0.229 - 3TET C58 104 4.303 3.765 0.178 - 3TET C59 105 4.278 3.631 0.160 - 3TET C60 106 4.149 3.583 0.201 - 3TET C61 107 4.060 3.669 0.269 - 3TET C62 108 4.094 3.806 0.281 - 3TET C63 109 3.921 3.611 0.310 - 3TET N3 110 3.828 3.660 0.212 - 3TET C64 111 3.880 3.646 0.451 - 3TET C65 112 4.432 4.058 -0.071 - 3TET C66 113 4.450 4.005 -0.201 - 3TET H39 114 4.136 3.867 -0.242 - 3TET H40 115 4.119 3.935 -0.004 - 3TET H41 116 4.204 3.992 0.462 - 3TET H42 117 4.416 4.362 0.530 - 3TET H43 118 4.335 4.340 0.687 - 3TET H44 119 4.251 4.415 0.548 - 3TET H45 120 4.355 4.369 0.320 - 3TET H46 121 4.382 4.264 0.095 - 3TET H47 122 4.399 3.803 0.147 - 3TET H48 123 4.340 3.567 0.099 - 3TET H49 124 4.120 3.481 0.182 - 3TET H50 125 4.027 3.871 0.335 - 3TET H51 126 3.928 3.503 0.299 - 3TET H52 127 3.804 3.758 0.226 - 3TET H53 128 3.879 3.752 0.476 - 3TET H54 129 3.949 3.600 0.523 - 3TET H55 130 3.784 3.599 0.476 - 3TET H56 131 4.511 4.107 -0.015 - 3TET H57 132 4.545 4.021 -0.250 - 4TET C67 133 3.748 3.591 0.117 - 4TET O7 134 3.751 3.468 0.112 - 4TET C68 135 3.678 3.667 0.010 - 4TET C69 136 3.573 3.611 -0.059 - 4TET C70 137 3.496 3.692 -0.144 - 4TET C71 138 3.527 3.823 -0.171 - 4TET C72 139 3.450 3.894 -0.272 - 4TET C73 140 3.416 4.035 -0.265 - 4TET C74 141 3.351 4.094 -0.374 - 4TET C75 142 3.307 4.018 -0.485 - 4TET O8 143 3.234 4.079 -0.578 - 4TET C76 144 3.143 3.998 -0.652 - 4TET C77 145 3.347 3.882 -0.490 - 4TET C78 146 3.418 3.826 -0.385 - 4TET C79 147 3.456 4.126 -0.156 - 4TET C80 148 3.511 4.254 -0.187 - 4TET C81 149 3.548 4.345 -0.085 - 4TET C82 150 3.525 4.312 0.050 - 4TET C83 151 3.461 4.189 0.082 - 4TET C84 152 3.431 4.101 -0.025 - 4TET C85 153 3.436 4.144 0.229 - 4TET N4 154 3.533 4.034 0.252 - 4TET C86 155 3.290 4.114 0.259 - 4TET C87 156 3.645 3.879 -0.104 - 4TET C88 157 3.722 3.796 -0.020 - 4TET H58 158 3.547 3.506 -0.048 - 4TET H59 159 3.404 3.655 -0.188 - 4TET H60 160 3.320 4.197 -0.363 - 4TET H61 161 3.080 3.944 -0.581 - 4TET H62 162 3.186 3.928 -0.725 - 4TET H63 163 3.078 4.068 -0.706 - 4TET H64 164 3.321 3.822 -0.575 - 4TET H65 165 3.451 3.722 -0.393 - 4TET H66 166 3.532 4.282 -0.290 - 4TET H67 167 3.594 4.437 -0.117 - 4TET H68 168 3.558 4.382 0.125 - 4TET H69 169 3.378 4.010 0.001 - 4TET H70 170 3.457 4.228 0.295 - 4TET H71 171 3.525 3.956 0.187 - 4TET H72 172 3.272 4.094 0.365 - 4TET H73 173 3.263 4.026 0.198 - 4TET H74 174 3.225 4.201 0.245 - 4TET H75 175 3.680 3.982 -0.103 - 4TET H76 176 3.804 3.840 0.035 - 5CAP C89 177 4.520 3.060 0.812 - 5CAP O9 178 4.475 2.983 0.703 - 5CAP H77 179 4.500 3.166 0.793 - 5CAP H78 180 4.628 3.049 0.815 - 5CAP H79 181 4.483 3.023 0.908 - 6CAP C90 182 3.884 4.121 0.480 - 6CAP C91 183 3.834 4.210 0.364 - 6CAP C92 184 3.923 4.207 0.232 - 6CAP C93 185 3.837 4.353 0.417 - 6CAP O10 186 3.695 4.184 0.328 - 6CAP C94 187 3.660 4.062 0.276 - 6CAP O11 188 3.733 3.964 0.266 - 6CAP H80 189 3.983 4.160 0.502 - 6CAP H81 190 3.899 4.017 0.449 - 6CAP H82 191 3.819 4.134 0.567 - 6CAP H83 192 3.876 4.265 0.152 - 6CAP H84 193 3.941 4.104 0.199 - 6CAP H85 194 4.017 4.254 0.262 - 6CAP H86 195 3.937 4.394 0.432 - 6CAP H87 196 3.799 4.422 0.341 - 6CAP H88 197 3.785 4.369 0.512 - 4.34423 4.34423 4.34423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 168000.0 - 197 - 1TET C1 1 3.770 2.793 0.719 - 1TET O1 2 3.659 2.755 0.760 - 1TET C2 3 3.819 2.746 0.589 - 1TET C3 4 3.956 2.763 0.559 - 1TET C4 5 4.011 2.727 0.438 - 1TET C5 6 3.929 2.678 0.337 - 1TET C6 7 3.990 2.636 0.209 - 1TET C7 8 4.060 2.719 0.127 - 1TET C8 9 4.129 2.650 0.026 - 1TET C9 10 4.132 2.512 -0.009 - 1TET O2 11 4.204 2.446 -0.108 - 1TET C10 12 4.314 2.519 -0.157 - 1TET C11 13 4.045 2.440 0.065 - 1TET C12 14 3.976 2.495 0.173 - 1TET C13 15 4.066 2.861 0.144 - 1TET C14 16 4.186 2.931 0.129 - 1TET C15 17 4.191 3.068 0.131 - 1TET C16 18 4.066 3.140 0.135 - 1TET C17 19 3.942 3.070 0.139 - 1TET C18 20 3.949 2.931 0.161 - 1TET C19 21 3.810 3.143 0.142 - 1TET N1 22 3.790 3.220 0.020 - 1TET C20 23 3.804 3.237 0.257 - 1TET C21 24 3.790 2.650 0.370 - 1TET C22 25 3.740 2.670 0.494 - 1TET H1 26 4.023 2.797 0.637 - 1TET H2 27 4.118 2.734 0.428 - 1TET H3 28 4.185 2.716 -0.039 - 1TET H4 29 4.378 2.464 -0.225 - 1TET H5 30 4.371 2.558 -0.072 - 1TET H6 31 4.286 2.605 -0.219 - 1TET H7 32 4.030 2.334 0.039 - 1TET H8 33 3.924 2.433 0.244 - 1TET H9 34 4.275 2.869 0.120 - 1TET H10 35 4.288 3.115 0.132 - 1TET H11 36 4.069 3.247 0.148 - 1TET H12 37 3.858 2.873 0.164 - 1TET H13 38 3.725 3.078 0.163 - 1TET H14 39 3.822 3.317 0.024 - 1TET H15 40 3.719 3.305 0.251 - 1TET H16 41 3.893 3.299 0.271 - 1TET H17 42 3.800 3.184 0.352 - 1TET H18 43 3.727 2.610 0.292 - 1TET H19 44 3.635 2.655 0.518 - 2TET C23 45 3.722 3.169 -0.093 - 2TET O3 46 3.674 3.055 -0.081 - 2TET C24 47 3.716 3.248 -0.220 - 2TET C25 48 3.801 3.360 -0.243 - 2TET C26 49 3.791 3.445 -0.358 - 2TET C27 50 3.685 3.412 -0.449 - 2TET C28 51 3.661 3.507 -0.568 - 2TET C29 52 3.768 3.556 -0.648 - 2TET C30 53 3.737 3.644 -0.748 - 2TET C31 54 3.606 3.683 -0.772 - 2TET O4 55 3.588 3.767 -0.883 - 2TET C32 56 3.472 3.848 -0.885 - 2TET C33 57 3.502 3.614 -0.717 - 2TET C34 58 3.529 3.526 -0.609 - 2TET C35 59 3.910 3.534 -0.623 - 2TET C36 60 3.962 3.400 -0.611 - 2TET C37 61 4.095 3.379 -0.602 - 2TET C38 62 4.186 3.486 -0.602 - 2TET C39 63 4.144 3.622 -0.621 - 2TET C40 64 4.007 3.637 -0.632 - 2TET C41 65 4.239 3.737 -0.637 - 2TET N2 66 4.229 3.816 -0.516 - 2TET C42 67 4.200 3.823 -0.757 - 2TET C43 68 3.610 3.297 -0.429 - 2TET C44 69 3.628 3.220 -0.313 - 2TET H20 70 3.876 3.393 -0.171 - 2TET H21 71 3.850 3.537 -0.366 - 2TET H22 72 3.814 3.691 -0.809 - 2TET H23 73 3.434 3.866 -0.784 - 2TET H24 74 3.401 3.793 -0.948 - 2TET H25 75 3.483 3.942 -0.941 - 2TET H26 76 3.399 3.627 -0.750 - 2TET H27 77 3.445 3.468 -0.570 - 2TET H28 78 3.891 3.320 -0.628 - 2TET H29 79 4.134 3.277 -0.604 - 2TET H30 80 4.292 3.464 -0.601 - 2TET H31 81 3.969 3.736 -0.653 - 2TET H32 82 4.342 3.701 -0.652 - 2TET H33 83 4.142 3.816 -0.462 - 2TET H34 84 4.179 3.759 -0.844 - 2TET H35 85 4.284 3.886 -0.787 - 2TET H36 86 4.113 3.888 -0.743 - 2TET H37 87 3.537 3.269 -0.504 - 2TET H38 88 3.569 3.129 -0.312 - 3TET C45 89 4.327 3.907 -0.483 - 3TET O5 90 4.419 3.922 -0.563 - 3TET C46 91 4.329 3.975 -0.351 - 3TET C47 92 4.424 4.070 -0.321 - 3TET C48 93 4.421 4.139 -0.196 - 3TET C49 94 4.313 4.118 -0.105 - 3TET C50 95 4.311 4.183 0.024 - 3TET C51 96 4.307 4.113 0.148 - 3TET C52 97 4.295 4.181 0.267 - 3TET C53 98 4.295 4.320 0.270 - 3TET O6 99 4.278 4.383 0.390 - 3TET C54 100 4.227 4.513 0.401 - 3TET C55 101 4.319 4.389 0.149 - 3TET C56 102 4.329 4.328 0.026 - 3TET C57 103 4.320 3.958 0.152 - 3TET C58 104 4.423 3.887 0.088 - 3TET C59 105 4.422 3.741 0.096 - 3TET C60 106 4.324 3.678 0.158 - 3TET C61 107 4.217 3.743 0.213 - 3TET C62 108 4.217 3.882 0.212 - 3TET C63 109 4.104 3.669 0.288 - 3TET N3 110 3.972 3.694 0.236 - 3TET C64 111 4.092 3.715 0.434 - 3TET C65 112 4.210 4.022 -0.141 - 3TET C66 113 4.225 3.955 -0.262 - 3TET H39 114 4.504 4.090 -0.392 - 3TET H40 115 4.501 4.208 -0.171 - 3TET H41 116 4.275 4.131 0.361 - 3TET H42 117 4.231 4.551 0.504 - 3TET H43 118 4.122 4.521 0.371 - 3TET H44 119 4.289 4.582 0.342 - 3TET H45 120 4.328 4.497 0.155 - 3TET H46 121 4.334 4.384 -0.067 - 3TET H47 122 4.503 3.943 0.038 - 3TET H48 123 4.507 3.688 0.053 - 3TET H49 124 4.312 3.570 0.154 - 3TET H50 125 4.132 3.934 0.255 - 3TET H51 126 4.123 3.562 0.280 - 3TET H52 127 3.928 3.784 0.253 - 3TET H53 128 4.015 3.657 0.486 - 3TET H54 129 4.060 3.820 0.441 - 3TET H55 130 4.188 3.688 0.479 - 3TET H56 131 4.126 4.012 -0.074 - 3TET H57 132 4.150 3.877 -0.268 - 4TET C67 133 3.918 3.622 0.132 - 4TET O7 134 3.942 3.504 0.123 - 4TET C68 135 3.811 3.679 0.042 - 4TET C69 136 3.699 3.606 -0.010 - 4TET C70 137 3.599 3.662 -0.085 - 4TET C71 138 3.622 3.796 -0.133 - 4TET C72 139 3.527 3.859 -0.224 - 4TET C73 140 3.471 3.986 -0.201 - 4TET C74 141 3.388 4.038 -0.301 - 4TET C75 142 3.353 3.965 -0.413 - 4TET O8 143 3.269 4.032 -0.495 - 4TET C76 144 3.184 3.947 -0.585 - 4TET C77 145 3.409 3.836 -0.435 - 4TET C78 146 3.492 3.784 -0.338 - 4TET C79 147 3.496 4.063 -0.080 - 4TET C80 148 3.517 4.203 -0.089 - 4TET C81 149 3.526 4.281 0.030 - 4TET C82 150 3.519 4.221 0.151 - 4TET C83 151 3.510 4.081 0.165 - 4TET C84 152 3.486 4.005 0.051 - 4TET C85 153 3.517 4.023 0.305 - 4TET N4 154 3.646 3.959 0.323 - 4TET C86 155 3.410 3.926 0.334 - 4TET C87 156 3.732 3.873 -0.085 - 4TET C88 157 3.826 3.811 -0.005 - 4TET H58 158 3.694 3.499 0.010 - 4TET H59 159 3.517 3.607 -0.130 - 4TET H60 160 3.336 4.131 -0.281 - 4TET H61 161 3.252 3.883 -0.642 - 4TET H62 162 3.134 4.007 -0.663 - 4TET H63 163 3.102 3.899 -0.532 - 4TET H64 164 3.385 3.776 -0.523 - 4TET H65 165 3.530 3.683 -0.349 - 4TET H66 166 3.523 4.245 -0.190 - 4TET H67 167 3.550 4.388 0.025 - 4TET H68 168 3.527 4.282 0.241 - 4TET H69 169 3.474 3.899 0.069 - 4TET H70 170 3.502 4.105 0.376 - 4TET H71 171 3.654 3.866 0.284 - 4TET H72 172 3.398 3.915 0.442 - 4TET H73 173 3.419 3.827 0.289 - 4TET H74 174 3.316 3.973 0.305 - 4TET H75 175 3.746 3.973 -0.124 - 4TET H76 176 3.924 3.851 0.021 - 5CAP C89 177 3.822 2.917 0.907 - 5CAP O9 178 3.860 2.863 0.787 - 5CAP H77 179 3.723 2.893 0.944 - 5CAP H78 180 3.819 3.027 0.902 - 5CAP H79 181 3.887 2.888 0.991 - 6CAP C90 182 3.823 4.362 0.473 - 6CAP C91 183 3.873 4.238 0.397 - 6CAP C92 184 3.983 4.181 0.478 - 6CAP C93 185 3.915 4.282 0.256 - 6CAP O10 186 3.757 4.153 0.387 - 6CAP C94 187 3.764 4.026 0.335 - 6CAP O11 188 3.869 3.965 0.297 - 6CAP H80 189 3.897 4.442 0.479 - 6CAP H81 190 3.791 4.334 0.575 - 6CAP H82 191 3.728 4.396 0.429 - 6CAP H83 192 4.050 4.255 0.524 - 6CAP H84 193 4.043 4.111 0.420 - 6CAP H85 194 3.952 4.120 0.564 - 6CAP H86 195 3.832 4.343 0.221 - 6CAP H87 196 4.008 4.339 0.260 - 6CAP H88 197 3.937 4.203 0.184 - 4.35964 4.35964 4.35964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 178000.0 - 197 - 1TET C1 1 3.640 2.605 0.427 - 1TET O1 2 3.556 2.537 0.370 - 1TET C2 3 3.757 2.669 0.352 - 1TET C3 4 3.771 2.651 0.211 - 1TET C4 5 3.891 2.700 0.148 - 1TET C5 6 3.991 2.757 0.222 - 1TET C6 7 4.119 2.787 0.152 - 1TET C7 8 4.176 2.917 0.154 - 1TET C8 9 4.296 2.937 0.088 - 1TET C9 10 4.365 2.837 0.020 - 1TET O2 11 4.479 2.847 -0.053 - 1TET C10 12 4.548 2.972 -0.058 - 1TET C11 13 4.304 2.710 0.014 - 1TET C12 14 4.187 2.683 0.093 - 1TET C13 15 4.115 3.037 0.221 - 1TET C14 16 4.186 3.130 0.295 - 1TET C15 17 4.121 3.247 0.345 - 1TET C16 18 3.987 3.276 0.312 - 1TET C17 19 3.922 3.181 0.243 - 1TET C18 20 3.978 3.061 0.195 - 1TET C19 21 3.772 3.197 0.207 - 1TET N1 22 3.756 3.260 0.077 - 1TET C20 23 3.696 3.278 0.306 - 1TET C21 24 3.968 2.793 0.358 - 1TET C22 25 3.850 2.748 0.418 - 1TET H1 26 3.696 2.594 0.157 - 1TET H2 27 3.897 2.671 0.044 - 1TET H3 28 4.336 3.038 0.096 - 1TET H4 29 4.491 3.052 -0.106 - 1TET H5 30 4.635 2.956 -0.123 - 1TET H6 31 4.570 3.003 0.044 - 1TET H7 32 4.366 2.632 -0.027 - 1TET H8 33 4.144 2.585 0.104 - 1TET H9 34 4.287 3.111 0.328 - 1TET H10 35 4.178 3.319 0.404 - 1TET H11 36 3.944 3.368 0.348 - 1TET H12 37 3.929 2.990 0.130 - 1TET H13 38 3.728 3.098 0.217 - 1TET H14 39 3.824 3.330 0.049 - 1TET H15 40 3.731 3.381 0.307 - 1TET H16 41 3.714 3.228 0.402 - 1TET H17 42 3.588 3.273 0.288 - 1TET H18 43 4.044 2.852 0.410 - 1TET H19 44 3.849 2.761 0.526 - 2TET C23 45 3.670 3.214 -0.018 - 2TET O3 46 3.601 3.115 0.008 - 2TET C24 47 3.639 3.299 -0.135 - 2TET C25 48 3.722 3.410 -0.171 - 2TET C26 49 3.699 3.477 -0.293 - 2TET C27 50 3.605 3.433 -0.378 - 2TET C28 51 3.588 3.497 -0.513 - 2TET C29 52 3.695 3.521 -0.602 - 2TET C30 53 3.677 3.600 -0.717 - 2TET C31 54 3.549 3.646 -0.756 - 2TET O4 55 3.514 3.711 -0.869 - 2TET C32 56 3.609 3.772 -0.954 - 2TET C33 57 3.443 3.614 -0.665 - 2TET C34 58 3.463 3.545 -0.546 - 2TET C35 59 3.831 3.457 -0.582 - 2TET C36 60 3.842 3.321 -0.552 - 2TET C37 61 3.964 3.263 -0.534 - 2TET C38 62 4.080 3.335 -0.544 - 2TET C39 63 4.080 3.465 -0.590 - 2TET C40 64 3.952 3.527 -0.602 - 2TET C41 65 4.202 3.549 -0.612 - 2TET N2 66 4.201 3.663 -0.518 - 2TET C42 67 4.206 3.598 -0.754 - 2TET C43 68 3.527 3.322 -0.345 - 2TET C44 69 3.543 3.251 -0.224 - 2TET H20 70 3.797 3.445 -0.103 - 2TET H21 71 3.758 3.563 -0.326 - 2TET H22 72 3.751 3.616 -0.795 - 2TET H23 73 3.679 3.692 -0.979 - 2TET H24 74 3.662 3.852 -0.901 - 2TET H25 75 3.583 3.818 -1.050 - 2TET H26 76 3.347 3.650 -0.699 - 2TET H27 77 3.384 3.536 -0.472 - 2TET H28 78 3.759 3.251 -0.535 - 2TET H29 79 3.971 3.161 -0.498 - 2TET H30 80 4.175 3.286 -0.523 - 2TET H31 81 3.955 3.634 -0.618 - 2TET H32 82 4.289 3.485 -0.598 - 2TET H33 83 4.115 3.685 -0.466 - 2TET H34 84 4.123 3.666 -0.776 - 2TET H35 85 4.204 3.508 -0.816 - 2TET H36 86 4.299 3.655 -0.765 - 2TET H37 87 3.454 3.301 -0.423 - 2TET H38 88 3.479 3.169 -0.193 - 3TET C45 89 4.317 3.727 -0.478 - 3TET O5 90 4.421 3.705 -0.545 - 3TET C46 91 4.320 3.833 -0.372 - 3TET C47 92 4.211 3.872 -0.304 - 3TET C48 93 4.216 3.953 -0.192 - 3TET C49 94 4.337 4.008 -0.154 - 3TET C50 95 4.339 4.086 -0.028 - 3TET C51 96 4.327 4.031 0.103 - 3TET C52 97 4.328 4.116 0.215 - 3TET C53 98 4.344 4.257 0.202 - 3TET O6 99 4.344 4.332 0.319 - 3TET C54 100 4.298 4.469 0.303 - 3TET C55 101 4.374 4.306 0.077 - 3TET C56 102 4.370 4.224 -0.032 - 3TET C57 103 4.317 3.889 0.121 - 3TET C58 104 4.415 3.800 0.080 - 3TET C59 105 4.416 3.665 0.116 - 3TET C60 106 4.302 3.615 0.182 - 3TET C61 107 4.200 3.700 0.226 - 3TET C62 108 4.203 3.833 0.191 - 3TET C63 109 4.091 3.639 0.306 - 3TET N3 110 3.967 3.688 0.261 - 3TET C64 111 4.095 3.684 0.452 - 3TET C65 112 4.456 3.974 -0.222 - 3TET C66 113 4.446 3.890 -0.332 - 3TET H39 114 4.113 3.838 -0.336 - 3TET H40 115 4.126 3.973 -0.136 - 3TET H41 116 4.304 4.079 0.314 - 3TET H42 117 4.383 4.539 0.306 - 3TET H43 118 4.232 4.493 0.387 - 3TET H44 119 4.236 4.483 0.213 - 3TET H45 120 4.390 4.412 0.065 - 3TET H46 121 4.386 4.260 -0.133 - 3TET H47 122 4.502 3.839 0.029 - 3TET H48 123 4.498 3.596 0.098 - 3TET H49 124 4.306 3.510 0.210 - 3TET H50 125 4.123 3.899 0.219 - 3TET H51 126 4.099 3.530 0.302 - 3TET H52 127 3.945 3.785 0.284 - 3TET H53 128 4.005 3.653 0.507 - 3TET H54 129 4.095 3.793 0.459 - 3TET H55 130 4.179 3.644 0.509 - 3TET H56 131 4.555 4.004 -0.189 - 3TET H57 132 4.541 3.866 -0.379 - 4TET C67 133 3.893 3.636 0.154 - 4TET O7 134 3.912 3.520 0.119 - 4TET C68 135 3.791 3.718 0.083 - 4TET C69 136 3.670 3.658 0.044 - 4TET C70 137 3.570 3.730 -0.027 - 4TET C71 138 3.609 3.854 -0.080 - 4TET C72 139 3.520 3.920 -0.177 - 4TET C73 140 3.472 4.053 -0.165 - 4TET C74 141 3.397 4.108 -0.271 - 4TET C75 142 3.360 4.037 -0.389 - 4TET O8 143 3.274 4.091 -0.482 - 4TET C76 144 3.204 4.006 -0.575 - 4TET C77 145 3.399 3.903 -0.393 - 4TET C78 146 3.479 3.844 -0.289 - 4TET C79 147 3.498 4.128 -0.047 - 4TET C80 148 3.538 4.265 -0.056 - 4TET C81 149 3.562 4.340 0.057 - 4TET C82 150 3.554 4.278 0.179 - 4TET C83 151 3.526 4.146 0.198 - 4TET C84 152 3.495 4.071 0.084 - 4TET C85 153 3.531 4.092 0.341 - 4TET N4 154 3.628 3.978 0.344 - 4TET C86 155 3.396 4.036 0.386 - 4TET C87 156 3.729 3.912 -0.044 - 4TET C88 157 3.816 3.846 0.035 - 4TET H58 158 3.651 3.562 0.093 - 4TET H59 159 3.477 3.678 -0.050 - 4TET H60 160 3.351 4.207 -0.270 - 4TET H61 161 3.265 3.966 -0.656 - 4TET H62 162 3.120 4.063 -0.616 - 4TET H63 163 3.155 3.924 -0.521 - 4TET H64 164 3.371 3.842 -0.479 - 4TET H65 165 3.514 3.743 -0.305 - 4TET H66 166 3.556 4.310 -0.153 - 4TET H67 167 3.598 4.439 0.033 - 4TET H68 168 3.586 4.338 0.264 - 4TET H69 169 3.465 3.968 0.102 - 4TET H70 170 3.557 4.165 0.418 - 4TET H71 171 3.613 3.907 0.272 - 4TET H72 172 3.316 4.109 0.395 - 4TET H73 173 3.407 3.996 0.488 - 4TET H74 174 3.357 3.955 0.324 - 4TET H75 175 3.750 4.010 -0.087 - 4TET H76 176 3.913 3.886 0.059 - 5CAP C89 177 3.533 2.566 0.642 - 5CAP O9 178 3.646 2.621 0.563 - 5CAP H77 179 3.558 2.587 0.747 - 5CAP H78 180 3.518 2.460 0.620 - 5CAP H79 181 3.442 2.623 0.623 - 6CAP C90 182 3.910 4.347 0.414 - 6CAP C91 183 3.916 4.198 0.368 - 6CAP C92 184 4.023 4.135 0.460 - 6CAP C93 185 3.948 4.190 0.220 - 6CAP O10 186 3.786 4.137 0.400 - 6CAP C94 187 3.755 4.018 0.356 - 6CAP O11 188 3.833 3.930 0.324 - 6CAP H80 189 3.844 4.411 0.356 - 6CAP H81 190 4.012 4.387 0.410 - 6CAP H82 191 3.880 4.342 0.519 - 6CAP H83 192 4.040 4.031 0.430 - 6CAP H84 193 3.991 4.132 0.564 - 6CAP H85 194 4.116 4.190 0.456 - 6CAP H86 195 3.863 4.219 0.158 - 6CAP H87 196 4.036 4.252 0.199 - 6CAP H88 197 3.970 4.089 0.182 - 4.36093 4.36093 4.36093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 186000.0 - 197 - 1TET C1 1 3.822 2.854 0.699 - 1TET O1 2 3.747 2.774 0.750 - 1TET C2 3 3.902 2.803 0.581 - 1TET C3 4 4.012 2.869 0.521 - 1TET C4 5 4.078 2.817 0.412 - 1TET C5 6 4.030 2.703 0.347 - 1TET C6 7 4.103 2.638 0.238 - 1TET C7 8 4.139 2.695 0.117 - 1TET C8 9 4.216 2.630 0.017 - 1TET C9 10 4.262 2.499 0.045 - 1TET O2 11 4.346 2.432 -0.042 - 1TET C10 12 4.380 2.495 -0.168 - 1TET C11 13 4.232 2.449 0.173 - 1TET C12 14 4.159 2.514 0.266 - 1TET C13 15 4.109 2.844 0.100 - 1TET C14 16 4.214 2.929 0.082 - 1TET C15 17 4.196 3.068 0.075 - 1TET C16 18 4.067 3.127 0.086 - 1TET C17 19 3.961 3.039 0.104 - 1TET C18 20 3.980 2.900 0.103 - 1TET C19 21 3.827 3.095 0.142 - 1TET N1 22 3.778 3.191 0.043 - 1TET C20 23 3.831 3.158 0.279 - 1TET C21 24 3.926 2.642 0.409 - 1TET C22 25 3.866 2.684 0.530 - 1TET H1 26 4.037 2.964 0.567 - 1TET H2 27 4.169 2.867 0.377 - 1TET H3 28 4.233 2.679 -0.079 - 1TET H4 29 4.431 2.592 -0.156 - 1TET H5 30 4.284 2.506 -0.219 - 1TET H6 31 4.448 2.428 -0.219 - 1TET H7 32 4.277 2.352 0.196 - 1TET H8 33 4.142 2.462 0.358 - 1TET H9 34 4.317 2.894 0.074 - 1TET H10 35 4.278 3.135 0.050 - 1TET H11 36 4.048 3.232 0.072 - 1TET H12 37 3.892 2.839 0.120 - 1TET H13 38 3.750 3.017 0.152 - 1TET H14 39 3.780 3.291 0.062 - 1TET H15 40 3.894 3.247 0.274 - 1TET H16 41 3.881 3.089 0.347 - 1TET H17 42 3.730 3.175 0.314 - 1TET H18 43 3.882 2.552 0.366 - 1TET H19 44 3.784 2.627 0.573 - 2TET C23 45 3.708 3.146 -0.066 - 2TET O3 46 3.685 3.028 -0.083 - 2TET C24 47 3.689 3.236 -0.182 - 2TET C25 48 3.765 3.346 -0.199 - 2TET C26 49 3.757 3.431 -0.311 - 2TET C27 50 3.665 3.407 -0.411 - 2TET C28 51 3.642 3.495 -0.533 - 2TET C29 52 3.749 3.547 -0.612 - 2TET C30 53 3.721 3.636 -0.716 - 2TET C31 54 3.589 3.676 -0.743 - 2TET O4 55 3.573 3.766 -0.846 - 2TET C32 56 3.454 3.756 -0.925 - 2TET C33 57 3.487 3.632 -0.661 - 2TET C34 58 3.509 3.530 -0.564 - 2TET C35 59 3.888 3.518 -0.594 - 2TET C36 60 3.927 3.385 -0.579 - 2TET C37 61 4.063 3.356 -0.570 - 2TET C38 62 4.163 3.458 -0.583 - 2TET C39 63 4.121 3.588 -0.604 - 2TET C40 64 3.988 3.621 -0.605 - 2TET C41 65 4.226 3.702 -0.616 - 2TET N2 66 4.209 3.795 -0.504 - 2TET C42 67 4.214 3.771 -0.740 - 2TET C43 68 3.578 3.300 -0.394 - 2TET C44 69 3.589 3.214 -0.281 - 2TET H20 70 3.831 3.371 -0.117 - 2TET H21 71 3.811 3.526 -0.316 - 2TET H22 72 3.799 3.677 -0.778 - 2TET H23 73 3.480 3.788 -1.026 - 2TET H24 74 3.380 3.824 -0.882 - 2TET H25 75 3.422 3.651 -0.930 - 2TET H26 76 3.384 3.660 -0.681 - 2TET H27 77 3.425 3.492 -0.506 - 2TET H28 78 3.854 3.304 -0.577 - 2TET H29 79 4.096 3.254 -0.557 - 2TET H30 80 4.264 3.419 -0.578 - 2TET H31 81 3.958 3.725 -0.619 - 2TET H32 82 4.324 3.655 -0.606 - 2TET H33 83 4.117 3.804 -0.462 - 2TET H34 84 4.130 3.840 -0.737 - 2TET H35 85 4.213 3.691 -0.816 - 2TET H36 86 4.309 3.823 -0.759 - 2TET H37 87 3.507 3.269 -0.470 - 2TET H38 88 3.525 3.128 -0.271 - 3TET C45 89 4.302 3.893 -0.461 - 3TET O5 90 4.396 3.901 -0.531 - 3TET C46 91 4.290 3.965 -0.337 - 3TET C47 92 4.389 4.060 -0.302 - 3TET C48 93 4.388 4.123 -0.176 - 3TET C49 94 4.292 4.089 -0.078 - 3TET C50 95 4.299 4.136 0.059 - 3TET C51 96 4.285 4.048 0.169 - 3TET C52 97 4.296 4.111 0.303 - 3TET C53 98 4.317 4.245 0.317 - 3TET O6 99 4.326 4.298 0.443 - 3TET C54 100 4.312 4.432 0.471 - 3TET C55 101 4.341 4.330 0.199 - 3TET C56 102 4.324 4.273 0.075 - 3TET C57 103 4.259 3.901 0.166 - 3TET C58 104 4.338 3.818 0.085 - 3TET C59 105 4.312 3.680 0.079 - 3TET C60 106 4.208 3.621 0.146 - 3TET C61 107 4.126 3.703 0.227 - 3TET C62 108 4.150 3.841 0.230 - 3TET C63 109 4.010 3.643 0.287 - 3TET N3 110 3.888 3.686 0.227 - 3TET C64 111 4.016 3.651 0.443 - 3TET C65 112 4.188 4.004 -0.119 - 3TET C66 113 4.189 3.944 -0.247 - 3TET H39 114 4.465 4.087 -0.375 - 3TET H40 115 4.466 4.191 -0.143 - 3TET H41 116 4.288 4.045 0.390 - 3TET H42 117 4.329 4.448 0.578 - 3TET H43 118 4.219 4.478 0.436 - 3TET H44 119 4.392 4.485 0.418 - 3TET H45 120 4.360 4.437 0.202 - 3TET H46 121 4.335 4.339 -0.011 - 3TET H47 122 4.426 3.854 0.032 - 3TET H48 123 4.372 3.623 0.009 - 3TET H49 124 4.190 3.516 0.127 - 3TET H50 125 4.073 3.898 0.281 - 3TET H51 126 4.022 3.535 0.273 - 3TET H52 127 3.881 3.788 0.229 - 3TET H53 128 3.912 3.629 0.470 - 3TET H54 129 4.040 3.751 0.481 - 3TET H55 130 4.082 3.577 0.489 - 3TET H56 131 4.110 3.973 -0.051 - 3TET H57 132 4.105 3.878 -0.272 - 4TET C67 133 3.840 3.622 0.114 - 4TET O7 134 3.833 3.500 0.110 - 4TET C68 135 3.761 3.701 0.014 - 4TET C69 136 3.650 3.649 -0.047 - 4TET C70 137 3.572 3.724 -0.125 - 4TET C71 138 3.602 3.864 -0.147 - 4TET C72 139 3.516 3.945 -0.242 - 4TET C73 140 3.467 4.082 -0.214 - 4TET C74 141 3.389 4.146 -0.310 - 4TET C75 142 3.365 4.093 -0.435 - 4TET O8 143 3.283 4.179 -0.514 - 4TET C76 144 3.242 4.131 -0.637 - 4TET C77 145 3.419 3.967 -0.466 - 4TET C78 146 3.490 3.890 -0.373 - 4TET C79 147 3.492 4.143 -0.081 - 4TET C80 148 3.527 4.276 -0.069 - 4TET C81 149 3.544 4.337 0.052 - 4TET C82 150 3.530 4.264 0.169 - 4TET C83 151 3.495 4.134 0.165 - 4TET C84 152 3.480 4.067 0.041 - 4TET C85 153 3.495 4.057 0.297 - 4TET N4 154 3.610 3.971 0.299 - 4TET C86 155 3.359 3.981 0.309 - 4TET C87 156 3.718 3.910 -0.096 - 4TET C88 157 3.794 3.835 -0.013 - 4TET H58 158 3.626 3.545 -0.021 - 4TET H59 159 3.481 3.685 -0.168 - 4TET H60 160 3.335 4.231 -0.270 - 4TET H61 161 3.158 4.060 -0.627 - 4TET H62 162 3.317 4.076 -0.693 - 4TET H63 163 3.204 4.213 -0.700 - 4TET H64 164 3.397 3.918 -0.561 - 4TET H65 165 3.527 3.790 -0.394 - 4TET H66 166 3.551 4.328 -0.161 - 4TET H67 167 3.575 4.442 0.053 - 4TET H68 168 3.550 4.315 0.262 - 4TET H69 169 3.454 3.962 0.038 - 4TET H70 170 3.493 4.130 0.378 - 4TET H71 171 3.602 3.870 0.309 - 4TET H72 172 3.270 4.044 0.312 - 4TET H73 173 3.344 3.920 0.399 - 4TET H74 174 3.346 3.907 0.230 - 4TET H75 175 3.750 4.013 -0.114 - 4TET H76 176 3.875 3.885 0.038 - 5CAP C89 177 3.744 3.028 0.840 - 5CAP O9 178 3.816 2.986 0.718 - 5CAP H77 179 3.644 3.056 0.808 - 5CAP H78 180 3.790 3.119 0.880 - 5CAP H79 181 3.740 2.950 0.916 - 6CAP C90 182 3.841 4.361 0.357 - 6CAP C91 183 3.885 4.215 0.328 - 6CAP C92 184 3.974 4.154 0.437 - 6CAP C93 185 3.954 4.216 0.191 - 6CAP O10 186 3.755 4.157 0.333 - 6CAP C94 187 3.738 4.021 0.319 - 6CAP O11 188 3.830 3.940 0.312 - 6CAP H80 189 3.780 4.361 0.449 - 6CAP H81 190 3.792 4.404 0.270 - 6CAP H82 191 3.930 4.420 0.380 - 6CAP H83 192 4.042 4.221 0.490 - 6CAP H84 193 4.049 4.086 0.395 - 6CAP H85 194 3.917 4.104 0.516 - 6CAP H86 195 3.884 4.245 0.112 - 6CAP H87 196 4.032 4.292 0.192 - 6CAP H88 197 3.997 4.119 0.167 - 4.34965 4.34965 4.34965 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 194000.0 - 197 - 1TET C1 1 4.485 2.887 0.549 - 1TET O1 2 4.472 3.000 0.594 - 1TET C2 3 4.376 2.832 0.473 - 1TET C3 4 4.387 2.711 0.406 - 1TET C4 5 4.278 2.645 0.351 - 1TET C5 6 4.147 2.694 0.359 - 1TET C6 7 4.033 2.641 0.287 - 1TET C7 8 3.944 2.713 0.213 - 1TET C8 9 3.825 2.652 0.167 - 1TET C9 10 3.804 2.513 0.190 - 1TET O2 11 3.688 2.460 0.132 - 1TET C10 12 3.635 2.344 0.201 - 1TET C11 13 3.894 2.441 0.263 - 1TET C12 14 4.010 2.508 0.311 - 1TET C13 15 3.963 2.855 0.169 - 1TET C14 16 4.091 2.901 0.126 - 1TET C15 17 4.107 3.030 0.070 - 1TET C16 18 4.004 3.123 0.067 - 1TET C17 19 3.877 3.078 0.104 - 1TET C18 20 3.857 2.947 0.154 - 1TET C19 21 3.754 3.174 0.095 - 1TET N1 22 3.765 3.258 -0.025 - 1TET C20 23 3.739 3.268 0.214 - 1TET C21 24 4.138 2.816 0.434 - 1TET C22 25 4.250 2.882 0.488 - 1TET H1 26 4.481 2.660 0.385 - 1TET H2 27 4.301 2.554 0.297 - 1TET H3 28 3.754 2.704 0.103 - 1TET H4 29 3.531 2.335 0.167 - 1TET H5 30 3.636 2.362 0.309 - 1TET H6 31 3.685 2.251 0.171 - 1TET H7 32 3.871 2.336 0.279 - 1TET H8 33 4.068 2.452 0.383 - 1TET H9 34 4.179 2.837 0.128 - 1TET H10 35 4.200 3.061 0.024 - 1TET H11 36 4.029 3.226 0.038 - 1TET H12 37 3.759 2.912 0.183 - 1TET H13 38 3.665 3.110 0.087 - 1TET H14 39 3.830 3.337 -0.024 - 1TET H15 40 3.724 3.207 0.305 - 1TET H16 41 3.657 3.338 0.197 - 1TET H17 42 3.826 3.332 0.230 - 1TET H18 43 4.040 2.861 0.448 - 1TET H19 44 4.229 2.964 0.555 - 2TET C23 45 3.700 3.232 -0.142 - 2TET O3 46 3.659 3.121 -0.163 - 2TET C24 47 3.689 3.320 -0.259 - 2TET C25 48 3.759 3.440 -0.262 - 2TET C26 49 3.774 3.515 -0.376 - 2TET C27 50 3.709 3.475 -0.490 - 2TET C28 51 3.712 3.558 -0.614 - 2TET C29 52 3.822 3.607 -0.682 - 2TET C30 53 3.802 3.690 -0.789 - 2TET C31 54 3.680 3.732 -0.839 - 2TET O4 55 3.690 3.808 -0.956 - 2TET C32 56 3.560 3.830 -1.020 - 2TET C33 57 3.565 3.677 -0.769 - 2TET C34 58 3.583 3.599 -0.653 - 2TET C35 59 3.963 3.562 -0.652 - 2TET C36 60 3.994 3.427 -0.630 - 2TET C37 61 4.124 3.382 -0.609 - 2TET C38 62 4.226 3.483 -0.591 - 2TET C39 63 4.196 3.616 -0.607 - 2TET C40 64 4.066 3.657 -0.635 - 2TET C41 65 4.305 3.717 -0.600 - 2TET N2 66 4.284 3.810 -0.493 - 2TET C42 67 4.303 3.802 -0.733 - 2TET C43 68 3.631 3.359 -0.487 - 2TET C44 69 3.614 3.286 -0.374 - 2TET H20 70 3.812 3.483 -0.178 - 2TET H21 71 3.832 3.606 -0.384 - 2TET H22 72 3.890 3.732 -0.838 - 2TET H23 73 3.494 3.744 -1.018 - 2TET H24 74 3.571 3.861 -1.124 - 2TET H25 75 3.516 3.903 -0.952 - 2TET H26 76 3.465 3.709 -0.798 - 2TET H27 77 3.493 3.557 -0.608 - 2TET H28 78 3.912 3.361 -0.655 - 2TET H29 79 4.149 3.277 -0.600 - 2TET H30 80 4.319 3.435 -0.566 - 2TET H31 81 4.043 3.761 -0.651 - 2TET H32 82 4.401 3.664 -0.596 - 2TET H33 83 4.190 3.800 -0.454 - 2TET H34 84 4.310 3.738 -0.821 - 2TET H35 85 4.386 3.872 -0.728 - 2TET H36 86 4.215 3.868 -0.741 - 2TET H37 87 3.573 3.332 -0.574 - 2TET H38 88 3.553 3.196 -0.378 - 3TET C45 89 4.388 3.850 -0.409 - 3TET O5 90 4.501 3.814 -0.433 - 3TET C46 91 4.366 3.931 -0.287 - 3TET C47 92 4.468 4.006 -0.221 - 3TET C48 93 4.445 4.077 -0.109 - 3TET C49 94 4.324 4.076 -0.047 - 3TET C50 95 4.298 4.143 0.076 - 3TET C51 96 4.259 4.074 0.190 - 3TET C52 97 4.217 4.153 0.297 - 3TET C53 98 4.224 4.292 0.295 - 3TET O6 99 4.209 4.354 0.417 - 3TET C54 100 4.189 4.503 0.425 - 3TET C55 101 4.250 4.363 0.178 - 3TET C56 102 4.295 4.284 0.072 - 3TET C57 103 4.259 3.926 0.195 - 3TET C58 104 4.365 3.863 0.147 - 3TET C59 105 4.364 3.724 0.134 - 3TET C60 106 4.253 3.655 0.170 - 3TET C61 107 4.141 3.718 0.231 - 3TET C62 108 4.143 3.860 0.234 - 3TET C63 109 4.017 3.643 0.261 - 3TET N3 110 3.911 3.698 0.176 - 3TET C64 111 3.985 3.661 0.411 - 3TET C65 112 4.220 4.015 -0.114 - 3TET C66 113 4.237 3.945 -0.231 - 3TET H39 114 4.568 4.010 -0.265 - 3TET H40 115 4.526 4.135 -0.066 - 3TET H41 116 4.189 4.104 0.390 - 3TET H42 117 4.131 4.545 0.343 - 3TET H43 118 4.287 4.553 0.422 - 3TET H44 119 4.147 4.534 0.521 - 3TET H45 120 4.257 4.469 0.160 - 3TET H46 121 4.340 4.336 -0.012 - 3TET H47 122 4.453 3.925 0.132 - 3TET H48 123 4.442 3.665 0.086 - 3TET H49 124 4.260 3.546 0.169 - 3TET H50 125 4.057 3.922 0.255 - 3TET H51 126 4.033 3.537 0.239 - 3TET H52 127 3.871 3.788 0.202 - 3TET H53 128 4.068 3.614 0.463 - 3TET H54 129 3.888 3.613 0.426 - 3TET H55 130 3.970 3.763 0.450 - 3TET H56 131 4.122 4.022 -0.068 - 3TET H57 132 4.147 3.902 -0.273 - 4TET C67 133 3.832 3.623 0.090 - 4TET O7 134 3.871 3.514 0.055 - 4TET C68 135 3.731 3.694 0.009 - 4TET C69 136 3.620 3.618 -0.033 - 4TET C70 137 3.527 3.682 -0.116 - 4TET C71 138 3.544 3.814 -0.156 - 4TET C72 139 3.451 3.874 -0.255 - 4TET C73 140 3.402 4.010 -0.246 - 4TET C74 141 3.334 4.063 -0.357 - 4TET C75 142 3.303 3.986 -0.466 - 4TET O8 143 3.236 4.034 -0.574 - 4TET C76 144 3.200 4.172 -0.592 - 4TET C77 145 3.348 3.853 -0.472 - 4TET C78 146 3.426 3.799 -0.370 - 4TET C79 147 3.408 4.099 -0.116 - 4TET C80 148 3.438 4.237 -0.119 - 4TET C81 149 3.460 4.306 -0.000 - 4TET C82 150 3.454 4.244 0.125 - 4TET C83 151 3.423 4.109 0.128 - 4TET C84 152 3.408 4.037 0.011 - 4TET C85 153 3.423 4.034 0.266 - 4TET N4 154 3.551 3.963 0.266 - 4TET C86 155 3.313 3.931 0.273 - 4TET C87 156 3.650 3.888 -0.109 - 4TET C88 157 3.749 3.832 -0.022 - 4TET H58 158 3.606 3.516 -0.001 - 4TET H59 159 3.448 3.621 -0.157 - 4TET H60 160 3.297 4.164 -0.346 - 4TET H61 161 3.287 4.239 -0.596 - 4TET H62 162 3.123 4.209 -0.524 - 4TET H63 163 3.155 4.184 -0.691 - 4TET H64 164 3.327 3.794 -0.561 - 4TET H65 165 3.463 3.698 -0.378 - 4TET H66 166 3.441 4.287 -0.215 - 4TET H67 167 3.486 4.410 -0.011 - 4TET H68 168 3.478 4.309 0.208 - 4TET H69 169 3.392 3.931 0.023 - 4TET H70 170 3.413 4.108 0.346 - 4TET H71 171 3.562 3.896 0.189 - 4TET H72 172 3.304 3.894 0.376 - 4TET H73 173 3.333 3.847 0.204 - 4TET H74 174 3.217 3.974 0.244 - 4TET H75 175 3.653 3.989 -0.150 - 4TET H76 176 3.843 3.881 -0.003 - 5CAP C89 177 4.698 2.868 0.656 - 5CAP O9 178 4.595 2.805 0.573 - 5CAP H77 179 4.785 2.802 0.653 - 5CAP H78 180 4.663 2.896 0.756 - 5CAP H79 181 4.726 2.965 0.612 - 6CAP C90 182 3.863 4.025 0.551 - 6CAP C91 183 3.790 4.137 0.490 - 6CAP C92 184 3.884 4.210 0.380 - 6CAP C93 185 3.749 4.243 0.593 - 6CAP O10 186 3.663 4.088 0.428 - 6CAP C94 187 3.668 3.997 0.323 - 6CAP O11 188 3.770 3.945 0.272 - 6CAP H80 189 3.810 3.930 0.556 - 6CAP H81 190 3.894 4.039 0.655 - 6CAP H82 191 3.955 3.997 0.498 - 6CAP H83 192 3.959 4.269 0.432 - 6CAP H84 193 3.828 4.274 0.311 - 6CAP H85 194 3.944 4.140 0.320 - 6CAP H86 195 3.700 4.328 0.543 - 6CAP H87 196 3.682 4.197 0.666 - 6CAP H88 197 3.837 4.283 0.646 - 4.36814 4.36814 4.36814 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 196000.0 - 197 - 1TET C1 1 4.279 2.912 0.780 - 1TET O1 2 4.203 2.996 0.833 - 1TET C2 3 4.232 2.833 0.661 - 1TET C3 4 4.106 2.872 0.604 - 1TET C4 5 4.053 2.801 0.496 - 1TET C5 6 4.127 2.697 0.439 - 1TET C6 7 4.064 2.632 0.327 - 1TET C7 8 4.010 2.701 0.210 - 1TET C8 9 3.946 2.621 0.104 - 1TET C9 10 3.929 2.480 0.116 - 1TET O2 11 3.847 2.400 0.034 - 1TET C10 12 3.838 2.441 -0.110 - 1TET C11 13 3.976 2.422 0.232 - 1TET C12 14 4.043 2.492 0.329 - 1TET C13 15 4.023 2.843 0.177 - 1TET C14 16 4.144 2.915 0.199 - 1TET C15 17 4.159 3.052 0.176 - 1TET C16 18 4.046 3.124 0.142 - 1TET C17 19 3.926 3.060 0.119 - 1TET C18 20 3.917 2.924 0.142 - 1TET C19 21 3.800 3.131 0.080 - 1TET N1 22 3.804 3.204 -0.043 - 1TET C20 23 3.766 3.236 0.188 - 1TET C21 24 4.251 2.663 0.498 - 1TET C22 25 4.304 2.722 0.611 - 1TET H1 26 4.053 2.962 0.638 - 1TET H2 27 3.958 2.838 0.461 - 1TET H3 28 3.904 2.672 0.018 - 1TET H4 29 3.941 2.455 -0.145 - 1TET H5 30 3.772 2.526 -0.123 - 1TET H6 31 3.784 2.364 -0.167 - 1TET H7 32 3.949 2.319 0.250 - 1TET H8 33 4.070 2.433 0.417 - 1TET H9 34 4.233 2.861 0.228 - 1TET H10 35 4.257 3.098 0.171 - 1TET H11 36 4.053 3.228 0.111 - 1TET H12 37 3.817 2.879 0.137 - 1TET H13 38 3.717 3.061 0.086 - 1TET H14 39 3.832 3.301 -0.033 - 1TET H15 40 3.833 3.322 0.186 - 1TET H16 41 3.771 3.188 0.286 - 1TET H17 42 3.667 3.281 0.177 - 1TET H18 43 4.301 2.571 0.467 - 1TET H19 44 4.392 2.676 0.654 - 2TET C23 45 3.734 3.158 -0.156 - 2TET O3 46 3.689 3.043 -0.163 - 2TET C24 47 3.726 3.246 -0.278 - 2TET C25 48 3.657 3.198 -0.394 - 2TET C26 49 3.640 3.291 -0.506 - 2TET C27 50 3.681 3.422 -0.505 - 2TET C28 51 3.656 3.508 -0.625 - 2TET C29 52 3.762 3.578 -0.695 - 2TET C30 53 3.724 3.649 -0.810 - 2TET C31 54 3.590 3.668 -0.850 - 2TET O4 55 3.543 3.757 -0.947 - 2TET C32 56 3.628 3.801 -1.049 - 2TET C33 57 3.489 3.602 -0.782 - 2TET C34 58 3.521 3.525 -0.667 - 2TET C35 59 3.899 3.566 -0.663 - 2TET C36 60 3.957 3.439 -0.640 - 2TET C37 61 4.091 3.425 -0.606 - 2TET C38 62 4.170 3.537 -0.601 - 2TET C39 63 4.116 3.667 -0.627 - 2TET C40 64 3.977 3.677 -0.657 - 2TET C41 65 4.213 3.783 -0.626 - 2TET N2 66 4.188 3.857 -0.495 - 2TET C42 67 4.191 3.883 -0.738 - 2TET C43 68 3.751 3.466 -0.395 - 2TET C44 69 3.768 3.378 -0.284 - 2TET H20 70 3.617 3.097 -0.403 - 2TET H21 71 3.592 3.255 -0.597 - 2TET H22 72 3.802 3.702 -0.866 - 2TET H23 73 3.577 3.870 -1.118 - 2TET H24 74 3.664 3.718 -1.111 - 2TET H25 75 3.713 3.849 -1.001 - 2TET H26 76 3.383 3.618 -0.799 - 2TET H27 77 3.445 3.468 -0.614 - 2TET H28 78 3.896 3.349 -0.649 - 2TET H29 79 4.122 3.323 -0.588 - 2TET H30 80 4.272 3.516 -0.578 - 2TET H31 81 3.934 3.777 -0.668 - 2TET H32 82 4.317 3.749 -0.626 - 2TET H33 83 4.117 3.819 -0.433 - 2TET H34 84 4.275 3.953 -0.736 - 2TET H35 85 4.104 3.948 -0.748 - 2TET H36 86 4.188 3.829 -0.833 - 2TET H37 87 3.795 3.564 -0.395 - 2TET H38 88 3.830 3.418 -0.205 - 3TET C45 89 4.297 3.923 -0.433 - 3TET O5 90 4.402 3.932 -0.496 - 3TET C46 91 4.289 3.966 -0.293 - 3TET C47 92 4.172 3.966 -0.218 - 3TET C48 93 4.173 3.998 -0.086 - 3TET C49 94 4.287 4.063 -0.032 - 3TET C50 95 4.278 4.125 0.104 - 3TET C51 96 4.258 4.049 0.221 - 3TET C52 97 4.231 4.117 0.340 - 3TET C53 98 4.240 4.261 0.346 - 3TET O6 99 4.229 4.310 0.472 - 3TET C54 100 4.255 4.453 0.487 - 3TET C55 101 4.264 4.333 0.227 - 3TET C56 102 4.282 4.265 0.106 - 3TET C57 103 4.256 3.901 0.223 - 3TET C58 104 4.371 3.832 0.185 - 3TET C59 105 4.372 3.693 0.181 - 3TET C60 106 4.257 3.620 0.227 - 3TET C61 107 4.137 3.691 0.255 - 3TET C62 108 4.134 3.831 0.257 - 3TET C63 109 4.013 3.611 0.277 - 3TET N3 110 3.908 3.667 0.203 - 3TET C64 111 3.967 3.619 0.426 - 3TET C65 112 4.404 4.078 -0.107 - 3TET C66 113 4.405 4.017 -0.234 - 3TET H39 114 4.081 3.925 -0.259 - 3TET H40 115 4.093 3.984 -0.013 - 3TET H41 116 4.212 4.053 0.426 - 3TET H42 117 4.353 4.489 0.454 - 3TET H43 118 4.241 4.479 0.592 - 3TET H44 119 4.189 4.508 0.418 - 3TET H45 120 4.286 4.439 0.225 - 3TET H46 121 4.298 4.313 0.010 - 3TET H47 122 4.457 3.893 0.160 - 3TET H48 123 4.470 3.651 0.159 - 3TET H49 124 4.267 3.513 0.238 - 3TET H50 125 4.042 3.881 0.280 - 3TET H51 126 4.038 3.511 0.240 - 3TET H52 127 3.870 3.760 0.221 - 3TET H53 128 3.932 3.718 0.455 - 3TET H54 129 4.050 3.581 0.485 - 3TET H55 130 3.878 3.558 0.447 - 3TET H56 131 4.493 4.127 -0.070 - 3TET H57 132 4.498 4.018 -0.290 - 4TET C67 133 3.865 3.619 0.078 - 4TET O7 134 3.905 3.511 0.040 - 4TET C68 135 3.779 3.702 -0.017 - 4TET C69 136 3.681 3.634 -0.083 - 4TET C70 137 3.589 3.699 -0.162 - 4TET C71 138 3.604 3.835 -0.201 - 4TET C72 139 3.506 3.904 -0.290 - 4TET C73 140 3.450 4.031 -0.261 - 4TET C74 141 3.375 4.098 -0.359 - 4TET C75 142 3.362 4.044 -0.489 - 4TET O8 143 3.314 4.116 -0.592 - 4TET C76 144 3.224 4.225 -0.574 - 4TET C77 145 3.413 3.919 -0.516 - 4TET C78 146 3.484 3.847 -0.414 - 4TET C79 147 3.453 4.098 -0.127 - 4TET C80 148 3.497 4.234 -0.117 - 4TET C81 149 3.512 4.300 0.003 - 4TET C82 150 3.481 4.233 0.123 - 4TET C83 151 3.450 4.093 0.116 - 4TET C84 152 3.432 4.028 -0.005 - 4TET C85 153 3.441 4.019 0.249 - 4TET N4 154 3.560 3.943 0.255 - 4TET C86 155 3.319 3.920 0.249 - 4TET C87 156 3.707 3.902 -0.130 - 4TET C88 157 3.793 3.836 -0.043 - 4TET H58 158 3.658 3.531 -0.062 - 4TET H59 159 3.505 3.643 -0.199 - 4TET H60 160 3.330 4.194 -0.333 - 4TET H61 161 3.177 4.246 -0.671 - 4TET H62 162 3.280 4.316 -0.549 - 4TET H63 163 3.149 4.206 -0.496 - 4TET H64 164 3.399 3.875 -0.614 - 4TET H65 165 3.530 3.752 -0.436 - 4TET H66 166 3.520 4.281 -0.212 - 4TET H67 167 3.547 4.402 -0.001 - 4TET H68 168 3.499 4.290 0.214 - 4TET H69 169 3.414 3.921 -0.019 - 4TET H70 170 3.429 4.082 0.336 - 4TET H71 171 3.575 3.872 0.184 - 4TET H72 172 3.229 3.968 0.212 - 4TET H73 173 3.295 3.880 0.347 - 4TET H74 174 3.347 3.834 0.187 - 4TET H75 175 3.714 4.010 -0.144 - 4TET H76 176 3.880 3.886 -0.000 - 5CAP C89 177 4.447 2.949 0.948 - 5CAP O9 178 4.411 2.900 0.819 - 5CAP H77 179 4.394 2.889 1.023 - 5CAP H78 180 4.414 3.053 0.954 - 5CAP H79 181 4.552 2.939 0.978 - 6CAP C90 182 3.798 4.324 0.405 - 6CAP C91 183 3.812 4.177 0.370 - 6CAP C92 184 3.897 4.113 0.484 - 6CAP C93 185 3.892 4.167 0.236 - 6CAP O10 186 3.685 4.111 0.358 - 6CAP C94 187 3.675 3.990 0.304 - 6CAP O11 188 3.768 3.909 0.294 - 6CAP H80 189 3.896 4.373 0.407 - 6CAP H81 190 3.749 4.344 0.500 - 6CAP H82 191 3.731 4.372 0.331 - 6CAP H83 192 3.843 4.112 0.580 - 6CAP H84 193 3.993 4.165 0.500 - 6CAP H85 194 3.907 4.006 0.463 - 6CAP H86 195 3.942 4.069 0.231 - 6CAP H87 196 3.822 4.183 0.153 - 6CAP H88 197 3.972 4.238 0.221 - 4.35698 4.35698 4.35698 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198000.0 - 197 - 1TET C1 1 4.576 2.828 0.524 - 1TET O1 2 4.577 2.933 0.588 - 1TET C2 3 4.454 2.778 0.460 - 1TET C3 4 4.330 2.844 0.482 - 1TET C4 5 4.211 2.795 0.427 - 1TET C5 6 4.212 2.671 0.359 - 1TET C6 7 4.077 2.616 0.300 - 1TET C7 8 3.983 2.691 0.223 - 1TET C8 9 3.865 2.626 0.174 - 1TET C9 10 3.830 2.501 0.211 - 1TET O2 11 3.705 2.451 0.180 - 1TET C10 12 3.646 2.355 0.269 - 1TET C11 13 3.926 2.427 0.282 - 1TET C12 14 4.045 2.480 0.327 - 1TET C13 15 4.006 2.836 0.182 - 1TET C14 16 4.126 2.883 0.136 - 1TET C15 17 4.145 3.009 0.087 - 1TET C16 18 4.032 3.099 0.077 - 1TET C17 19 3.908 3.052 0.117 - 1TET C18 20 3.896 2.925 0.167 - 1TET C19 21 3.786 3.138 0.122 - 1TET N1 22 3.771 3.232 0.004 - 1TET C20 23 3.796 3.226 0.246 - 1TET C21 24 4.330 2.599 0.338 - 1TET C22 25 4.450 2.651 0.390 - 1TET H1 26 4.325 2.933 0.544 - 1TET H2 27 4.122 2.855 0.435 - 1TET H3 28 3.805 2.686 0.106 - 1TET H4 29 3.684 2.377 0.369 - 1TET H5 30 3.672 2.254 0.235 - 1TET H6 31 3.537 2.361 0.268 - 1TET H7 32 3.904 2.323 0.303 - 1TET H8 33 4.112 2.409 0.375 - 1TET H9 34 4.214 2.820 0.148 - 1TET H10 35 4.246 3.043 0.063 - 1TET H11 36 4.048 3.204 0.057 - 1TET H12 37 3.793 2.893 0.188 - 1TET H13 38 3.694 3.079 0.132 - 1TET H14 39 3.773 3.333 0.019 - 1TET H15 40 3.879 3.295 0.228 - 1TET H16 41 3.822 3.169 0.334 - 1TET H17 42 3.708 3.287 0.264 - 1TET H18 43 4.332 2.508 0.280 - 1TET H19 44 4.542 2.600 0.366 - 2TET C23 45 3.721 3.191 -0.120 - 2TET O3 46 3.687 3.071 -0.120 - 2TET C24 47 3.705 3.285 -0.228 - 2TET C25 48 3.632 3.246 -0.341 - 2TET C26 49 3.614 3.329 -0.449 - 2TET C27 50 3.680 3.451 -0.462 - 2TET C28 51 3.652 3.531 -0.583 - 2TET C29 52 3.759 3.595 -0.659 - 2TET C30 53 3.725 3.664 -0.776 - 2TET C31 54 3.591 3.683 -0.814 - 2TET O4 55 3.578 3.762 -0.927 - 2TET C32 56 3.447 3.808 -0.975 - 2TET C33 57 3.490 3.639 -0.733 - 2TET C34 58 3.521 3.558 -0.616 - 2TET C35 59 3.900 3.569 -0.637 - 2TET C36 60 3.937 3.436 -0.621 - 2TET C37 61 4.073 3.408 -0.601 - 2TET C38 62 4.175 3.508 -0.600 - 2TET C39 63 4.137 3.642 -0.624 - 2TET C40 64 3.995 3.669 -0.632 - 2TET C41 65 4.240 3.750 -0.630 - 2TET N2 66 4.225 3.830 -0.509 - 2TET C42 67 4.217 3.834 -0.759 - 2TET C43 68 3.754 3.493 -0.350 - 2TET C44 69 3.769 3.414 -0.237 - 2TET H20 70 3.577 3.152 -0.342 - 2TET H21 71 3.550 3.293 -0.528 - 2TET H22 72 3.804 3.704 -0.839 - 2TET H23 73 3.424 3.908 -0.935 - 2TET H24 74 3.362 3.746 -0.946 - 2TET H25 75 3.439 3.800 -1.084 - 2TET H26 76 3.387 3.666 -0.755 - 2TET H27 77 3.434 3.519 -0.563 - 2TET H28 78 3.873 3.348 -0.616 - 2TET H29 79 4.100 3.306 -0.576 - 2TET H30 80 4.282 3.490 -0.592 - 2TET H31 81 3.962 3.772 -0.636 - 2TET H32 82 4.338 3.704 -0.642 - 2TET H33 83 4.132 3.859 -0.481 - 2TET H34 84 4.116 3.876 -0.759 - 2TET H35 85 4.231 3.774 -0.849 - 2TET H36 86 4.291 3.914 -0.757 - 2TET H37 87 3.808 3.587 -0.355 - 2TET H38 88 3.829 3.457 -0.157 - 3TET C45 89 4.334 3.861 -0.432 - 3TET O5 90 4.445 3.835 -0.477 - 3TET C46 91 4.312 3.929 -0.301 - 3TET C47 92 4.189 3.929 -0.231 - 3TET C48 93 4.183 3.997 -0.110 - 3TET C49 94 4.291 4.052 -0.049 - 3TET C50 95 4.274 4.117 0.082 - 3TET C51 96 4.219 4.054 0.196 - 3TET C52 97 4.197 4.137 0.312 - 3TET C53 98 4.225 4.270 0.319 - 3TET O6 99 4.187 4.334 0.438 - 3TET C54 100 4.195 4.475 0.454 - 3TET C55 101 4.280 4.329 0.202 - 3TET C56 102 4.304 4.252 0.088 - 3TET C57 103 4.209 3.907 0.202 - 3TET C58 104 4.315 3.819 0.170 - 3TET C59 105 4.300 3.679 0.191 - 3TET C60 106 4.175 3.633 0.229 - 3TET C61 107 4.069 3.713 0.258 - 3TET C62 108 4.087 3.851 0.249 - 3TET C63 109 3.941 3.653 0.306 - 3TET N3 110 3.841 3.705 0.220 - 3TET C64 111 3.923 3.678 0.460 - 3TET C65 112 4.415 4.041 -0.114 - 3TET C66 113 4.422 3.986 -0.245 - 3TET H39 114 4.097 3.881 -0.262 - 3TET H40 115 4.092 3.995 -0.050 - 3TET H41 116 4.156 4.088 0.401 - 3TET H42 117 4.298 4.508 0.431 - 3TET H43 118 4.170 4.499 0.558 - 3TET H44 119 4.127 4.532 0.390 - 3TET H45 120 4.302 4.436 0.201 - 3TET H46 121 4.350 4.304 0.005 - 3TET H47 122 4.413 3.851 0.137 - 3TET H48 123 4.384 3.611 0.182 - 3TET H49 124 4.162 3.525 0.232 - 3TET H50 125 4.001 3.907 0.284 - 3TET H51 126 3.945 3.544 0.300 - 3TET H52 127 3.809 3.800 0.238 - 3TET H53 128 3.841 3.622 0.505 - 3TET H54 129 3.920 3.785 0.482 - 3TET H55 130 4.009 3.634 0.513 - 3TET H56 131 4.503 4.081 -0.063 - 3TET H57 132 4.518 3.995 -0.297 - 4TET C67 133 3.786 3.646 0.108 - 4TET O7 134 3.792 3.521 0.091 - 4TET C68 135 3.730 3.715 -0.008 - 4TET C69 136 3.629 3.660 -0.086 - 4TET C70 137 3.566 3.742 -0.188 - 4TET C71 138 3.605 3.878 -0.210 - 4TET C72 139 3.546 3.964 -0.314 - 4TET C73 140 3.498 4.095 -0.296 - 4TET C74 141 3.450 4.159 -0.420 - 4TET C75 142 3.446 4.103 -0.552 - 4TET O8 143 3.398 4.179 -0.663 - 4TET C76 144 3.400 4.132 -0.792 - 4TET C77 145 3.497 3.969 -0.563 - 4TET C78 146 3.536 3.901 -0.442 - 4TET C79 147 3.497 4.159 -0.165 - 4TET C80 148 3.554 4.289 -0.158 - 4TET C81 149 3.563 4.358 -0.036 - 4TET C82 150 3.510 4.302 0.081 - 4TET C83 151 3.451 4.175 0.080 - 4TET C84 152 3.448 4.108 -0.044 - 4TET C85 153 3.423 4.114 0.216 - 4TET N4 154 3.519 4.013 0.247 - 4TET C86 155 3.282 4.047 0.222 - 4TET C87 156 3.708 3.928 -0.135 - 4TET C88 157 3.772 3.846 -0.043 - 4TET H58 158 3.586 3.561 -0.073 - 4TET H59 159 3.490 3.702 -0.255 - 4TET H60 160 3.407 4.258 -0.417 - 4TET H61 161 3.492 4.081 -0.820 - 4TET H62 162 3.396 4.208 -0.869 - 4TET H63 163 3.312 4.069 -0.810 - 4TET H64 164 3.513 3.924 -0.661 - 4TET H65 165 3.564 3.796 -0.457 - 4TET H66 166 3.594 4.332 -0.249 - 4TET H67 167 3.618 4.451 -0.028 - 4TET H68 168 3.525 4.353 0.176 - 4TET H69 169 3.409 4.007 -0.042 - 4TET H70 170 3.436 4.185 0.298 - 4TET H71 171 3.538 3.945 0.174 - 4TET H72 172 3.274 3.969 0.144 - 4TET H73 173 3.205 4.125 0.213 - 4TET H74 174 3.270 3.999 0.320 - 4TET H75 175 3.741 4.030 -0.153 - 4TET H76 176 3.856 3.887 0.013 - 5CAP C89 177 4.815 2.816 0.552 - 5CAP O9 178 4.694 2.762 0.497 - 5CAP H77 179 4.843 2.905 0.493 - 5CAP H78 180 4.897 2.744 0.550 - 5CAP H79 181 4.798 2.836 0.657 - 6CAP C90 182 3.673 4.274 0.607 - 6CAP C91 183 3.709 4.150 0.529 - 6CAP C92 184 3.689 4.028 0.623 - 6CAP C93 185 3.859 4.159 0.485 - 6CAP O10 186 3.633 4.144 0.407 - 6CAP C94 187 3.626 4.031 0.335 - 6CAP O11 188 3.707 3.937 0.338 - 6CAP H80 189 3.694 4.363 0.548 - 6CAP H81 190 3.734 4.282 0.697 - 6CAP H82 191 3.564 4.282 0.614 - 6CAP H83 192 3.760 3.948 0.597 - 6CAP H84 193 3.589 3.984 0.609 - 6CAP H85 194 3.707 4.059 0.726 - 6CAP H86 195 3.896 4.075 0.426 - 6CAP H87 196 3.875 4.242 0.415 - 6CAP H88 197 3.921 4.175 0.574 - 4.35137 4.35137 4.35137 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200000.0 - 197 - 1TET C1 1 4.277 2.879 0.742 - 1TET O1 2 4.185 2.915 0.820 - 1TET C2 3 4.242 2.836 0.609 - 1TET C3 4 4.341 2.790 0.515 - 1TET C4 5 4.309 2.754 0.387 - 1TET C5 6 4.179 2.759 0.344 - 1TET C6 7 4.142 2.715 0.207 - 1TET C7 8 4.066 2.793 0.122 - 1TET C8 9 4.018 2.733 0.006 - 1TET C9 10 4.052 2.604 -0.039 - 1TET O2 11 4.008 2.566 -0.166 - 1TET C10 12 4.059 2.447 -0.232 - 1TET C11 13 4.133 2.526 0.046 - 1TET C12 14 4.174 2.581 0.169 - 1TET C13 15 4.038 2.932 0.146 - 1TET C14 16 4.138 3.030 0.181 - 1TET C15 17 4.104 3.163 0.196 - 1TET C16 18 3.970 3.198 0.188 - 1TET C17 19 3.871 3.101 0.160 - 1TET C18 20 3.900 2.971 0.138 - 1TET C19 21 3.728 3.147 0.162 - 1TET N1 22 3.703 3.228 0.040 - 1TET C20 23 3.683 3.215 0.287 - 1TET C21 24 4.081 2.811 0.434 - 1TET C22 25 4.108 2.838 0.565 - 1TET H1 26 4.446 2.785 0.543 - 1TET H2 27 4.377 2.720 0.309 - 1TET H3 28 3.953 2.781 -0.066 - 1TET H4 29 4.167 2.454 -0.215 - 1TET H5 30 4.047 2.457 -0.339 - 1TET H6 31 4.019 2.354 -0.190 - 1TET H7 32 4.168 2.426 0.018 - 1TET H8 33 4.236 2.517 0.232 - 1TET H9 34 4.242 3.001 0.185 - 1TET H10 35 4.179 3.236 0.222 - 1TET H11 36 3.944 3.302 0.193 - 1TET H12 37 3.831 2.892 0.111 - 1TET H13 38 3.657 3.065 0.160 - 1TET H14 39 3.733 3.326 0.037 - 1TET H15 40 3.586 3.266 0.284 - 1TET H16 41 3.754 3.293 0.314 - 1TET H17 42 3.678 3.143 0.369 - 1TET H18 43 3.977 2.818 0.401 - 1TET H19 44 4.032 2.877 0.632 - 2TET C23 45 3.671 3.176 -0.080 - 2TET O3 46 3.650 3.051 -0.087 - 2TET C24 47 3.651 3.258 -0.192 - 2TET C25 48 3.709 3.388 -0.213 - 2TET C26 49 3.689 3.461 -0.329 - 2TET C27 50 3.613 3.411 -0.436 - 2TET C28 51 3.597 3.493 -0.556 - 2TET C29 52 3.707 3.556 -0.628 - 2TET C30 53 3.689 3.636 -0.735 - 2TET C31 54 3.555 3.657 -0.788 - 2TET O4 55 3.533 3.750 -0.883 - 2TET C32 56 3.562 3.710 -1.012 - 2TET C33 57 3.444 3.594 -0.721 - 2TET C34 58 3.471 3.516 -0.605 - 2TET C35 59 3.854 3.534 -0.594 - 2TET C36 60 3.905 3.412 -0.554 - 2TET C37 61 4.044 3.388 -0.542 - 2TET C38 62 4.127 3.497 -0.559 - 2TET C39 63 4.085 3.624 -0.589 - 2TET C40 64 3.947 3.642 -0.608 - 2TET C41 65 4.176 3.741 -0.600 - 2TET N2 66 4.191 3.797 -0.463 - 2TET C42 67 4.133 3.851 -0.696 - 2TET C43 68 3.542 3.294 -0.410 - 2TET C44 69 3.569 3.211 -0.296 - 2TET H20 70 3.777 3.430 -0.138 - 2TET H21 71 3.741 3.556 -0.346 - 2TET H22 72 3.764 3.687 -0.795 - 2TET H23 73 3.514 3.615 -1.039 - 2TET H24 74 3.670 3.708 -1.027 - 2TET H25 75 3.529 3.787 -1.083 - 2TET H26 76 3.343 3.614 -0.753 - 2TET H27 77 3.390 3.468 -0.551 - 2TET H28 78 3.838 3.326 -0.548 - 2TET H29 79 4.082 3.290 -0.522 - 2TET H30 80 4.233 3.476 -0.549 - 2TET H31 81 3.911 3.741 -0.635 - 2TET H32 82 4.270 3.700 -0.635 - 2TET H33 83 4.106 3.813 -0.409 - 2TET H34 84 4.072 3.925 -0.643 - 2TET H35 85 4.070 3.820 -0.781 - 2TET H36 86 4.223 3.898 -0.733 - 2TET H37 87 3.465 3.256 -0.476 - 2TET H38 88 3.517 3.116 -0.289 - 3TET C45 89 4.295 3.872 -0.424 - 3TET O5 90 4.399 3.875 -0.488 - 3TET C46 91 4.302 3.929 -0.290 - 3TET C47 92 4.418 3.979 -0.221 - 3TET C48 93 4.415 4.024 -0.086 - 3TET C49 94 4.301 4.019 -0.012 - 3TET C50 95 4.316 4.067 0.126 - 3TET C51 96 4.280 3.991 0.242 - 3TET C52 97 4.291 4.045 0.361 - 3TET C53 98 4.328 4.176 0.386 - 3TET O6 99 4.330 4.238 0.507 - 3TET C54 100 4.283 4.165 0.621 - 3TET C55 101 4.370 4.253 0.275 - 3TET C56 102 4.354 4.200 0.147 - 3TET C57 103 4.236 3.852 0.222 - 3TET C58 104 4.324 3.755 0.171 - 3TET C59 105 4.279 3.618 0.172 - 3TET C60 106 4.160 3.588 0.229 - 3TET C61 107 4.071 3.682 0.283 - 3TET C62 108 4.111 3.815 0.281 - 3TET C63 109 3.933 3.637 0.328 - 3TET N3 110 3.832 3.696 0.236 - 3TET C64 111 3.898 3.684 0.466 - 3TET C65 112 4.188 3.969 -0.067 - 3TET C66 113 4.185 3.934 -0.204 - 3TET H39 114 4.508 3.981 -0.282 - 3TET H40 115 4.509 4.060 -0.044 - 3TET H41 116 4.262 3.984 0.445 - 3TET H42 117 4.329 4.067 0.635 - 3TET H43 118 4.175 4.150 0.621 - 3TET H44 119 4.310 4.225 0.708 - 3TET H45 120 4.401 4.357 0.284 - 3TET H46 121 4.369 4.265 0.061 - 3TET H47 122 4.419 3.779 0.125 - 3TET H48 123 4.342 3.545 0.124 - 3TET H49 124 4.124 3.485 0.226 - 3TET H50 125 4.038 3.885 0.321 - 3TET H51 126 3.932 3.528 0.327 - 3TET H52 127 3.819 3.797 0.236 - 3TET H53 128 3.918 3.790 0.479 - 3TET H54 129 3.958 3.626 0.538 - 3TET H55 130 3.795 3.663 0.492 - 3TET H56 131 4.100 3.957 -0.004 - 3TET H57 132 4.084 3.907 -0.234 - 4TET C67 133 3.773 3.635 0.129 - 4TET O7 134 3.779 3.513 0.119 - 4TET C68 135 3.719 3.720 0.022 - 4TET C69 136 3.610 3.671 -0.057 - 4TET C70 137 3.558 3.742 -0.161 - 4TET C71 138 3.604 3.868 -0.195 - 4TET C72 139 3.540 3.935 -0.307 - 4TET C73 140 3.503 4.074 -0.310 - 4TET C74 141 3.458 4.138 -0.429 - 4TET C75 142 3.438 4.067 -0.546 - 4TET O8 143 3.389 4.135 -0.661 - 4TET C76 144 3.369 4.066 -0.785 - 4TET C77 145 3.463 3.926 -0.541 - 4TET C78 146 3.511 3.860 -0.425 - 4TET C79 147 3.517 4.158 -0.190 - 4TET C80 148 3.581 4.283 -0.201 - 4TET C81 149 3.590 4.369 -0.090 - 4TET C82 150 3.547 4.326 0.041 - 4TET C83 151 3.485 4.195 0.052 - 4TET C84 152 3.469 4.118 -0.061 - 4TET C85 153 3.438 4.135 0.187 - 4TET N4 154 3.539 4.033 0.209 - 4TET C86 155 3.303 4.064 0.204 - 4TET C87 156 3.709 3.919 -0.120 - 4TET C88 157 3.761 3.852 -0.009 - 4TET H58 158 3.581 3.568 -0.047 - 4TET H59 159 3.479 3.694 -0.219 - 4TET H60 160 3.439 4.245 -0.430 - 4TET H61 161 3.362 4.132 -0.872 - 4TET H62 162 3.270 4.020 -0.783 - 4TET H63 163 3.442 3.986 -0.802 - 4TET H64 164 3.451 3.867 -0.632 - 4TET H65 165 3.538 3.756 -0.431 - 4TET H66 166 3.609 4.322 -0.298 - 4TET H67 167 3.638 4.466 -0.090 - 4TET H68 168 3.562 4.386 0.130 - 4TET H69 169 3.424 4.020 -0.061 - 4TET H70 170 3.439 4.221 0.255 - 4TET H71 171 3.531 3.945 0.159 - 4TET H72 172 3.290 3.989 0.124 - 4TET H73 173 3.223 4.138 0.198 - 4TET H74 174 3.292 4.011 0.299 - 4TET H75 175 3.740 4.019 -0.150 - 4TET H76 176 3.832 3.896 0.061 - 5CAP C89 177 4.447 2.932 0.906 - 5CAP O9 178 4.410 2.892 0.772 - 5CAP H77 179 4.377 3.005 0.948 - 5CAP H78 180 4.548 2.973 0.905 - 5CAP H79 181 4.458 2.843 0.970 - 6CAP C90 182 3.852 4.101 0.498 - 6CAP C91 183 3.826 4.195 0.373 - 6CAP C92 184 3.943 4.177 0.278 - 6CAP C93 185 3.829 4.338 0.423 - 6CAP O10 186 3.698 4.179 0.314 - 6CAP C94 187 3.655 4.053 0.275 - 6CAP O11 188 3.719 3.950 0.280 - 6CAP H80 189 3.759 4.087 0.553 - 6CAP H81 190 3.921 4.156 0.563 - 6CAP H82 191 3.898 4.004 0.474 - 6CAP H83 192 3.941 4.075 0.240 - 6CAP H84 193 4.043 4.182 0.324 - 6CAP H85 194 3.934 4.242 0.190 - 6CAP H86 195 3.739 4.356 0.482 - 6CAP H87 196 3.924 4.361 0.474 - 6CAP H88 197 3.828 4.410 0.341 - 4.35475 4.35475 4.35475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 202000.0 - 197 - 1TET C1 1 3.848 2.774 0.690 - 1TET O1 2 3.744 2.712 0.713 - 1TET C2 3 3.927 2.744 0.568 - 1TET C3 4 3.895 2.641 0.472 - 1TET C4 5 3.966 2.629 0.358 - 1TET C5 6 4.077 2.708 0.324 - 1TET C6 7 4.152 2.692 0.194 - 1TET C7 8 4.188 2.791 0.107 - 1TET C8 9 4.272 2.761 -0.006 - 1TET C9 10 4.321 2.633 -0.030 - 1TET O2 11 4.404 2.620 -0.141 - 1TET C10 12 4.471 2.504 -0.169 - 1TET C11 13 4.285 2.535 0.060 - 1TET C12 14 4.201 2.564 0.171 - 1TET C13 15 4.143 2.933 0.125 - 1TET C14 16 4.236 3.033 0.123 - 1TET C15 17 4.197 3.164 0.147 - 1TET C16 18 4.064 3.201 0.161 - 1TET C17 19 3.959 3.102 0.156 - 1TET C18 20 4.006 2.965 0.138 - 1TET C19 21 3.809 3.131 0.181 - 1TET N1 22 3.756 3.212 0.073 - 1TET C20 23 3.785 3.197 0.316 - 1TET C21 24 4.113 2.808 0.418 - 1TET C22 25 4.037 2.828 0.537 - 1TET H1 26 3.805 2.582 0.485 - 1TET H2 27 3.945 2.541 0.297 - 1TET H3 28 4.294 2.839 -0.077 - 1TET H4 29 4.540 2.507 -0.254 - 1TET H5 30 4.398 2.426 -0.192 - 1TET H6 31 4.529 2.461 -0.085 - 1TET H7 32 4.319 2.433 0.050 - 1TET H8 33 4.177 2.482 0.238 - 1TET H9 34 4.343 3.014 0.117 - 1TET H10 35 4.271 3.240 0.128 - 1TET H11 36 4.033 3.304 0.174 - 1TET H12 37 3.939 2.881 0.153 - 1TET H13 38 3.755 3.036 0.187 - 1TET H14 39 3.772 3.312 0.061 - 1TET H15 40 3.842 3.290 0.325 - 1TET H16 41 3.818 3.134 0.398 - 1TET H17 42 3.678 3.221 0.326 - 1TET H18 43 4.195 2.875 0.400 - 1TET H19 44 4.068 2.909 0.603 - 2TET C23 45 3.704 3.152 -0.042 - 2TET O3 46 3.680 3.030 -0.050 - 2TET C24 47 3.680 3.236 -0.163 - 2TET C25 48 3.761 3.341 -0.199 - 2TET C26 49 3.741 3.411 -0.322 - 2TET C27 50 3.626 3.395 -0.401 - 2TET C28 51 3.594 3.479 -0.520 - 2TET C29 52 3.688 3.533 -0.610 - 2TET C30 53 3.641 3.634 -0.702 - 2TET C31 54 3.510 3.676 -0.703 - 2TET O4 55 3.454 3.757 -0.796 - 2TET C32 56 3.530 3.805 -0.905 - 2TET C33 57 3.420 3.622 -0.612 - 2TET C34 58 3.464 3.518 -0.528 - 2TET C35 59 3.830 3.494 -0.609 - 2TET C36 60 3.876 3.360 -0.618 - 2TET C37 61 4.011 3.339 -0.623 - 2TET C38 62 4.100 3.445 -0.624 - 2TET C39 63 4.054 3.577 -0.614 - 2TET C40 64 3.914 3.598 -0.600 - 2TET C41 65 4.154 3.694 -0.629 - 2TET N2 66 4.171 3.760 -0.499 - 2TET C42 67 4.116 3.790 -0.742 - 2TET C43 68 3.541 3.290 -0.359 - 2TET C44 69 3.573 3.214 -0.252 - 2TET H20 70 3.849 3.358 -0.139 - 2TET H21 71 3.814 3.480 -0.360 - 2TET H22 72 3.711 3.671 -0.777 - 2TET H23 73 3.462 3.861 -0.971 - 2TET H24 74 3.574 3.721 -0.960 - 2TET H25 75 3.615 3.865 -0.873 - 2TET H26 76 3.317 3.656 -0.615 - 2TET H27 77 3.393 3.484 -0.453 - 2TET H28 78 3.805 3.278 -0.609 - 2TET H29 79 4.044 3.236 -0.610 - 2TET H30 80 4.205 3.424 -0.644 - 2TET H31 81 3.878 3.698 -0.576 - 2TET H32 82 4.249 3.648 -0.657 - 2TET H33 83 4.084 3.779 -0.449 - 2TET H34 84 4.204 3.851 -0.761 - 2TET H35 85 4.028 3.848 -0.713 - 2TET H36 86 4.091 3.732 -0.832 - 2TET H37 87 3.457 3.263 -0.422 - 2TET H38 88 3.511 3.129 -0.227 - 3TET C45 89 4.286 3.834 -0.464 - 3TET O5 90 4.377 3.832 -0.544 - 3TET C46 91 4.304 3.892 -0.330 - 3TET C47 92 4.192 3.894 -0.242 - 3TET C48 93 4.202 3.957 -0.119 - 3TET C49 94 4.322 3.999 -0.069 - 3TET C50 95 4.323 4.075 0.057 - 3TET C51 96 4.291 4.015 0.183 - 3TET C52 97 4.280 4.100 0.293 - 3TET C53 98 4.314 4.236 0.286 - 3TET O6 99 4.319 4.325 0.393 - 3TET C54 100 4.369 4.268 0.515 - 3TET C55 101 4.346 4.291 0.163 - 3TET C56 102 4.355 4.213 0.048 - 3TET C57 103 4.264 3.871 0.204 - 3TET C58 104 4.347 3.769 0.148 - 3TET C59 105 4.323 3.634 0.154 - 3TET C60 106 4.210 3.594 0.224 - 3TET C61 107 4.114 3.691 0.265 - 3TET C62 108 4.139 3.825 0.249 - 3TET C63 109 3.977 3.642 0.313 - 3TET N3 110 3.892 3.697 0.207 - 3TET C64 111 3.952 3.697 0.450 - 3TET C65 112 4.437 3.991 -0.155 - 3TET C66 113 4.432 3.939 -0.284 - 3TET H39 114 4.097 3.855 -0.276 - 3TET H40 115 4.114 3.976 -0.059 - 3TET H41 116 4.249 4.061 0.390 - 3TET H42 117 4.392 4.351 0.581 - 3TET H43 118 4.460 4.212 0.492 - 3TET H44 119 4.291 4.206 0.561 - 3TET H45 120 4.351 4.399 0.157 - 3TET H46 121 4.371 4.265 -0.046 - 3TET H47 122 4.445 3.793 0.109 - 3TET H48 123 4.395 3.557 0.124 - 3TET H49 124 4.191 3.488 0.231 - 3TET H50 125 4.072 3.904 0.282 - 3TET H51 126 3.960 3.534 0.313 - 3TET H52 127 3.897 3.797 0.188 - 3TET H53 128 3.949 3.807 0.457 - 3TET H54 129 4.030 3.655 0.512 - 3TET H55 130 3.858 3.656 0.489 - 3TET H56 131 4.532 4.019 -0.114 - 3TET H57 132 4.517 3.933 -0.350 - 4TET C67 133 3.818 3.628 0.115 - 4TET O7 134 3.813 3.505 0.132 - 4TET C68 135 3.751 3.710 0.016 - 4TET C69 136 3.638 3.658 -0.043 - 4TET C70 137 3.567 3.732 -0.137 - 4TET C71 138 3.592 3.865 -0.170 - 4TET C72 139 3.504 3.947 -0.260 - 4TET C73 140 3.479 4.094 -0.254 - 4TET C74 141 3.422 4.157 -0.365 - 4TET C75 142 3.392 4.093 -0.481 - 4TET O8 143 3.354 4.164 -0.595 - 4TET C76 144 3.367 4.095 -0.719 - 4TET C77 145 3.414 3.952 -0.482 - 4TET C78 146 3.464 3.884 -0.375 - 4TET C79 147 3.494 4.170 -0.126 - 4TET C80 148 3.556 4.295 -0.126 - 4TET C81 149 3.576 4.365 -0.011 - 4TET C82 150 3.548 4.310 0.120 - 4TET C83 151 3.495 4.180 0.120 - 4TET C84 152 3.462 4.113 -0.001 - 4TET C85 153 3.475 4.111 0.258 - 4TET N4 154 3.590 4.022 0.262 - 4TET C86 155 3.341 4.041 0.259 - 4TET C87 156 3.709 3.920 -0.101 - 4TET C88 157 3.781 3.849 -0.013 - 4TET H58 158 3.612 3.552 -0.037 - 4TET H59 159 3.477 3.689 -0.180 - 4TET H60 160 3.409 4.265 -0.364 - 4TET H61 161 3.335 4.167 -0.795 - 4TET H62 162 3.292 4.015 -0.728 - 4TET H63 163 3.466 4.051 -0.732 - 4TET H64 164 3.384 3.895 -0.569 - 4TET H65 165 3.481 3.778 -0.380 - 4TET H66 166 3.591 4.335 -0.221 - 4TET H67 167 3.627 4.460 -0.015 - 4TET H68 168 3.572 4.360 0.213 - 4TET H69 169 3.418 4.015 -0.004 - 4TET H70 170 3.480 4.183 0.341 - 4TET H71 171 3.578 3.934 0.212 - 4TET H72 172 3.333 3.962 0.183 - 4TET H73 173 3.264 4.119 0.247 - 4TET H74 174 3.327 4.000 0.359 - 4TET H75 175 3.738 4.023 -0.115 - 4TET H76 176 3.864 3.893 0.042 - 5CAP C89 177 3.800 2.949 0.846 - 5CAP O9 178 3.894 2.877 0.765 - 5CAP H77 179 3.731 2.999 0.777 - 5CAP H78 180 3.837 3.020 0.920 - 5CAP H79 181 3.740 2.884 0.911 - 6CAP C90 182 3.821 4.379 0.433 - 6CAP C91 183 3.854 4.239 0.377 - 6CAP C92 184 3.942 4.168 0.473 - 6CAP C93 185 3.921 4.253 0.240 - 6CAP O10 186 3.730 4.171 0.370 - 6CAP C94 187 3.713 4.056 0.305 - 6CAP O11 188 3.796 3.961 0.299 - 6CAP H80 189 3.905 4.449 0.429 - 6CAP H81 190 3.783 4.364 0.535 - 6CAP H82 191 3.741 4.428 0.377 - 6CAP H83 192 4.031 4.228 0.498 - 6CAP H84 193 3.968 4.070 0.433 - 6CAP H85 194 3.892 4.152 0.569 - 6CAP H86 195 3.978 4.164 0.212 - 6CAP H87 196 3.845 4.273 0.164 - 6CAP H88 197 3.991 4.337 0.242 - 4.37673 4.37673 4.37673 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 204000.0 - 197 - 1TET C1 1 4.375 3.008 0.670 - 1TET O1 2 4.307 3.099 0.724 - 1TET C2 3 4.309 2.923 0.565 - 1TET C3 4 4.394 2.834 0.491 - 1TET C4 5 4.340 2.753 0.392 - 1TET C5 6 4.204 2.761 0.361 - 1TET C6 7 4.152 2.687 0.245 - 1TET C7 8 4.080 2.755 0.146 - 1TET C8 9 4.035 2.679 0.038 - 1TET C9 10 4.069 2.544 0.023 - 1TET O2 11 4.030 2.479 -0.094 - 1TET C10 12 3.893 2.435 -0.099 - 1TET C11 13 4.142 2.477 0.123 - 1TET C12 14 4.177 2.549 0.237 - 1TET C13 15 4.053 2.902 0.149 - 1TET C14 16 4.154 2.998 0.159 - 1TET C15 17 4.127 3.136 0.165 - 1TET C16 18 3.994 3.180 0.150 - 1TET C17 19 3.892 3.087 0.145 - 1TET C18 20 3.922 2.948 0.144 - 1TET C19 21 3.750 3.132 0.138 - 1TET N1 22 3.726 3.215 0.018 - 1TET C20 23 3.711 3.222 0.262 - 1TET C21 24 4.121 2.845 0.438 - 1TET C22 25 4.172 2.922 0.543 - 1TET H1 26 4.499 2.835 0.517 - 1TET H2 27 4.401 2.695 0.322 - 1TET H3 28 3.996 2.734 -0.047 - 1TET H4 29 3.886 2.334 -0.060 - 1TET H5 30 3.861 2.419 -0.202 - 1TET H6 31 3.821 2.505 -0.054 - 1TET H7 32 4.166 2.372 0.106 - 1TET H8 33 4.232 2.500 0.317 - 1TET H9 34 4.256 2.961 0.162 - 1TET H10 35 4.206 3.208 0.179 - 1TET H11 36 3.969 3.285 0.156 - 1TET H12 37 3.840 2.877 0.132 - 1TET H13 38 3.690 3.041 0.136 - 1TET H14 39 3.746 3.315 0.016 - 1TET H15 40 3.739 3.165 0.352 - 1TET H16 41 3.603 3.242 0.260 - 1TET H17 42 3.765 3.316 0.259 - 1TET H18 43 4.015 2.848 0.414 - 1TET H19 44 4.106 2.981 0.604 - 2TET C23 45 3.660 3.170 -0.089 - 2TET O3 46 3.615 3.056 -0.086 - 2TET C24 47 3.658 3.249 -0.216 - 2TET C25 48 3.714 3.380 -0.228 - 2TET C26 49 3.710 3.452 -0.345 - 2TET C27 50 3.643 3.391 -0.456 - 2TET C28 51 3.615 3.478 -0.572 - 2TET C29 52 3.712 3.547 -0.648 - 2TET C30 53 3.672 3.628 -0.762 - 2TET C31 54 3.539 3.643 -0.802 - 2TET O4 55 3.486 3.728 -0.897 - 2TET C32 56 3.578 3.775 -0.989 - 2TET C33 57 3.447 3.595 -0.711 - 2TET C34 58 3.481 3.510 -0.603 - 2TET C35 59 3.861 3.528 -0.633 - 2TET C36 60 3.908 3.396 -0.618 - 2TET C37 61 4.042 3.370 -0.622 - 2TET C38 62 4.134 3.476 -0.627 - 2TET C39 63 4.089 3.608 -0.632 - 2TET C40 64 3.954 3.630 -0.640 - 2TET C41 65 4.198 3.718 -0.638 - 2TET N2 66 4.211 3.766 -0.502 - 2TET C42 67 4.172 3.840 -0.728 - 2TET C43 68 3.588 3.258 -0.446 - 2TET C44 69 3.606 3.186 -0.332 - 2TET H20 70 3.761 3.426 -0.142 - 2TET H21 71 3.743 3.554 -0.362 - 2TET H22 72 3.748 3.669 -0.827 - 2TET H23 73 3.524 3.799 -1.081 - 2TET H24 74 3.657 3.704 -1.014 - 2TET H25 75 3.627 3.863 -0.945 - 2TET H26 76 3.341 3.615 -0.726 - 2TET H27 77 3.407 3.464 -0.537 - 2TET H28 78 3.839 3.315 -0.596 - 2TET H29 79 4.075 3.267 -0.612 - 2TET H30 80 4.241 3.466 -0.617 - 2TET H31 81 3.907 3.728 -0.654 - 2TET H32 82 4.288 3.664 -0.671 - 2TET H33 83 4.142 3.730 -0.435 - 2TET H34 84 4.141 3.808 -0.828 - 2TET H35 85 4.260 3.896 -0.759 - 2TET H36 86 4.096 3.906 -0.685 - 2TET H37 87 3.532 3.207 -0.522 - 2TET H38 88 3.567 3.086 -0.317 - 3TET C45 89 4.312 3.851 -0.454 - 3TET O5 90 4.405 3.879 -0.526 - 3TET C46 91 4.300 3.898 -0.317 - 3TET C47 92 4.419 3.954 -0.252 - 3TET C48 93 4.415 4.007 -0.125 - 3TET C49 94 4.298 3.989 -0.048 - 3TET C50 95 4.295 4.041 0.091 - 3TET C51 96 4.233 3.972 0.200 - 3TET C52 97 4.208 4.048 0.318 - 3TET C53 98 4.239 4.181 0.336 - 3TET O6 99 4.203 4.239 0.458 - 3TET C54 100 4.200 4.382 0.470 - 3TET C55 101 4.305 4.246 0.229 - 3TET C56 102 4.327 4.178 0.112 - 3TET C57 103 4.201 3.830 0.199 - 3TET C58 104 4.292 3.739 0.155 - 3TET C59 105 4.263 3.602 0.164 - 3TET C60 106 4.141 3.560 0.220 - 3TET C61 107 4.047 3.651 0.268 - 3TET C62 108 4.080 3.786 0.255 - 3TET C63 109 3.911 3.600 0.314 - 3TET N3 110 3.802 3.664 0.242 - 3TET C64 111 3.896 3.630 0.464 - 3TET C65 112 4.180 3.935 -0.109 - 3TET C66 113 4.182 3.891 -0.238 - 3TET H39 114 4.516 3.963 -0.302 - 3TET H40 115 4.500 4.060 -0.082 - 3TET H41 116 4.147 3.999 0.393 - 3TET H42 117 4.144 4.426 0.386 - 3TET H43 118 4.295 4.436 0.472 - 3TET H44 119 4.152 4.404 0.565 - 3TET H45 120 4.338 4.350 0.237 - 3TET H46 121 4.370 4.237 0.032 - 3TET H47 122 4.387 3.768 0.111 - 3TET H48 123 4.331 3.522 0.136 - 3TET H49 124 4.127 3.451 0.215 - 3TET H50 125 4.005 3.856 0.291 - 3TET H51 126 3.914 3.491 0.303 - 3TET H52 127 3.790 3.765 0.254 - 3TET H53 128 3.811 3.569 0.495 - 3TET H54 129 3.871 3.735 0.484 - 3TET H55 130 3.982 3.596 0.523 - 3TET H56 131 4.097 3.951 -0.042 - 3TET H57 132 4.090 3.855 -0.284 - 4TET C67 133 3.756 3.612 0.120 - 4TET O7 134 3.772 3.493 0.096 - 4TET C68 135 3.712 3.697 0.009 - 4TET C69 136 3.615 3.656 -0.079 - 4TET C70 137 3.565 3.736 -0.182 - 4TET C71 138 3.620 3.862 -0.208 - 4TET C72 139 3.565 3.944 -0.317 - 4TET C73 140 3.534 4.081 -0.311 - 4TET C74 141 3.471 4.150 -0.417 - 4TET C75 142 3.447 4.086 -0.538 - 4TET O8 143 3.389 4.142 -0.649 - 4TET C76 144 3.436 4.266 -0.681 - 4TET C77 145 3.469 3.953 -0.545 - 4TET C78 146 3.524 3.879 -0.435 - 4TET C79 147 3.547 4.164 -0.190 - 4TET C80 148 3.594 4.293 -0.202 - 4TET C81 149 3.591 4.379 -0.096 - 4TET C82 150 3.565 4.330 0.030 - 4TET C83 151 3.518 4.199 0.048 - 4TET C84 152 3.505 4.118 -0.068 - 4TET C85 153 3.500 4.144 0.187 - 4TET N4 154 3.584 4.026 0.200 - 4TET C86 155 3.357 4.096 0.215 - 4TET C87 156 3.730 3.899 -0.130 - 4TET C88 157 3.773 3.820 -0.020 - 4TET H58 158 3.574 3.556 -0.062 - 4TET H59 159 3.487 3.693 -0.245 - 4TET H60 160 3.448 4.255 -0.404 - 4TET H61 161 3.400 4.301 -0.778 - 4TET H62 162 3.545 4.262 -0.695 - 4TET H63 163 3.415 4.339 -0.603 - 4TET H64 164 3.446 3.888 -0.628 - 4TET H65 165 3.536 3.773 -0.454 - 4TET H66 166 3.620 4.338 -0.297 - 4TET H67 167 3.605 4.486 -0.106 - 4TET H68 168 3.570 4.405 0.109 - 4TET H69 169 3.462 4.019 -0.068 - 4TET H70 170 3.523 4.223 0.259 - 4TET H71 171 3.626 3.997 0.113 - 4TET H72 172 3.351 4.027 0.300 - 4TET H73 173 3.315 4.042 0.130 - 4TET H74 174 3.295 4.185 0.230 - 4TET H75 175 3.776 3.995 -0.154 - 4TET H76 176 3.858 3.862 0.031 - 5CAP C89 177 4.570 3.064 0.798 - 5CAP O9 178 4.513 3.002 0.680 - 5CAP H77 179 4.673 3.027 0.791 - 5CAP H78 180 4.525 3.019 0.887 - 5CAP H79 181 4.565 3.173 0.800 - 6CAP C90 182 3.718 3.966 0.613 - 6CAP C91 183 3.735 4.096 0.530 - 6CAP C92 184 3.887 4.132 0.505 - 6CAP C93 185 3.687 4.203 0.626 - 6CAP O10 186 3.643 4.094 0.419 - 6CAP C94 187 3.664 4.015 0.310 - 6CAP O11 188 3.751 3.939 0.295 - 6CAP H80 189 3.773 3.969 0.707 - 6CAP H81 190 3.756 3.879 0.558 - 6CAP H82 191 3.612 3.949 0.633 - 6CAP H83 192 3.933 4.048 0.452 - 6CAP H84 193 3.939 4.142 0.600 - 6CAP H85 194 3.902 4.219 0.441 - 6CAP H86 195 3.693 4.306 0.590 - 6CAP H87 196 3.588 4.177 0.662 - 6CAP H88 197 3.751 4.203 0.714 - 4.36022 4.36022 4.36022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 212000.0 - 197 - 1TET C1 1 4.404 3.271 0.348 - 1TET O1 2 4.495 3.336 0.296 - 1TET C2 3 4.349 3.162 0.269 - 1TET C3 4 4.277 3.055 0.331 - 1TET C4 5 4.225 2.957 0.247 - 1TET C5 6 4.231 2.959 0.109 - 1TET C6 7 4.186 2.843 0.026 - 1TET C7 8 4.068 2.770 0.048 - 1TET C8 9 4.040 2.655 -0.033 - 1TET C9 10 4.122 2.613 -0.134 - 1TET O2 11 4.106 2.512 -0.223 - 1TET C10 12 3.979 2.437 -0.228 - 1TET C11 13 4.243 2.683 -0.151 - 1TET C12 14 4.273 2.790 -0.075 - 1TET C13 15 3.954 2.804 0.137 - 1TET C14 16 3.903 2.707 0.229 - 1TET C15 17 3.804 2.739 0.322 - 1TET C16 18 3.747 2.870 0.315 - 1TET C17 19 3.793 2.966 0.221 - 1TET C18 20 3.895 2.931 0.139 - 1TET C19 21 3.724 3.100 0.209 - 1TET N1 22 3.733 3.147 0.071 - 1TET C20 23 3.791 3.203 0.304 - 1TET C21 24 4.305 3.059 0.050 - 1TET C22 25 4.363 3.164 0.127 - 1TET H1 26 4.258 3.055 0.437 - 1TET H2 27 4.178 2.868 0.289 - 1TET H3 28 3.950 2.596 -0.017 - 1TET H4 29 3.981 2.371 -0.315 - 1TET H5 30 3.897 2.508 -0.233 - 1TET H6 31 3.970 2.368 -0.143 - 1TET H7 32 4.320 2.652 -0.222 - 1TET H8 33 4.363 2.844 -0.103 - 1TET H9 34 3.940 2.604 0.224 - 1TET H10 35 3.760 2.666 0.391 - 1TET H11 36 3.661 2.894 0.379 - 1TET H12 37 3.941 3.004 0.072 - 1TET H13 38 3.622 3.092 0.246 - 1TET H14 39 3.789 3.230 0.061 - 1TET H15 40 3.741 3.300 0.295 - 1TET H16 41 3.898 3.206 0.286 - 1TET H17 42 3.773 3.170 0.408 - 1TET H18 43 4.312 3.070 -0.058 - 1TET H19 44 4.407 3.254 0.085 - 2TET C23 45 3.630 3.131 -0.023 - 2TET O3 46 3.538 3.048 -0.003 - 2TET C24 47 3.631 3.214 -0.144 - 2TET C25 48 3.707 3.329 -0.149 - 2TET C26 49 3.699 3.415 -0.263 - 2TET C27 50 3.630 3.376 -0.378 - 2TET C28 51 3.622 3.451 -0.504 - 2TET C29 52 3.736 3.494 -0.575 - 2TET C30 53 3.727 3.591 -0.681 - 2TET C31 54 3.602 3.634 -0.729 - 2TET O4 55 3.584 3.716 -0.836 - 2TET C32 56 3.680 3.720 -0.946 - 2TET C33 57 3.486 3.587 -0.664 - 2TET C34 58 3.500 3.499 -0.548 - 2TET C35 59 3.875 3.450 -0.537 - 2TET C36 60 3.899 3.312 -0.525 - 2TET C37 61 4.032 3.264 -0.514 - 2TET C38 62 4.141 3.356 -0.501 - 2TET C39 63 4.110 3.494 -0.513 - 2TET C40 64 3.981 3.535 -0.535 - 2TET C41 65 4.228 3.593 -0.508 - 2TET N2 66 4.209 3.687 -0.393 - 2TET C42 67 4.249 3.676 -0.634 - 2TET C43 68 3.573 3.251 -0.373 - 2TET C44 69 3.561 3.172 -0.257 - 2TET H20 70 3.767 3.356 -0.063 - 2TET H21 71 3.757 3.507 -0.270 - 2TET H22 72 3.811 3.617 -0.744 - 2TET H23 73 3.777 3.753 -0.907 - 2TET H24 74 3.647 3.792 -1.023 - 2TET H25 75 3.688 3.623 -0.994 - 2TET H26 76 3.386 3.612 -0.697 - 2TET H27 77 3.408 3.468 -0.499 - 2TET H28 78 3.821 3.236 -0.525 - 2TET H29 79 4.046 3.156 -0.504 - 2TET H30 80 4.244 3.323 -0.482 - 2TET H31 81 3.961 3.641 -0.549 - 2TET H32 82 4.323 3.541 -0.487 - 2TET H33 83 4.120 3.684 -0.345 - 2TET H34 84 4.165 3.746 -0.644 - 2TET H35 85 4.256 3.612 -0.723 - 2TET H36 86 4.348 3.718 -0.616 - 2TET H37 87 3.527 3.216 -0.465 - 2TET H38 88 3.516 3.074 -0.260 - 3TET C45 89 4.315 3.755 -0.341 - 3TET O5 90 4.426 3.734 -0.383 - 3TET C46 91 4.294 3.841 -0.219 - 3TET C47 92 4.174 3.838 -0.146 - 3TET C48 93 4.156 3.915 -0.034 - 3TET C49 94 4.263 3.987 0.018 - 3TET C50 95 4.250 4.062 0.147 - 3TET C51 96 4.219 3.998 0.268 - 3TET C52 97 4.212 4.077 0.380 - 3TET C53 98 4.239 4.213 0.381 - 3TET O6 99 4.236 4.276 0.504 - 3TET C54 100 4.220 4.419 0.514 - 3TET C55 101 4.265 4.275 0.258 - 3TET C56 102 4.281 4.200 0.144 - 3TET C57 103 4.198 3.855 0.283 - 3TET C58 104 4.301 3.770 0.237 - 3TET C59 105 4.292 3.632 0.251 - 3TET C60 106 4.172 3.575 0.297 - 3TET C61 107 4.066 3.659 0.336 - 3TET C62 108 4.087 3.796 0.343 - 3TET C63 109 3.934 3.599 0.378 - 3TET N3 110 3.828 3.656 0.297 - 3TET C64 111 3.906 3.620 0.528 - 3TET C65 112 4.382 3.999 -0.058 - 3TET C66 113 4.397 3.924 -0.178 - 3TET H39 114 4.097 3.768 -0.180 - 3TET H40 115 4.062 3.912 0.019 - 3TET H41 116 4.199 4.028 0.477 - 3TET H42 117 4.144 4.454 0.444 - 3TET H43 118 4.312 4.473 0.496 - 3TET H44 119 4.187 4.441 0.616 - 3TET H45 120 4.271 4.384 0.254 - 3TET H46 121 4.303 4.246 0.048 - 3TET H47 122 4.380 3.818 0.181 - 3TET H48 123 4.371 3.571 0.208 - 3TET H49 124 4.160 3.467 0.289 - 3TET H50 125 4.008 3.858 0.386 - 3TET H51 126 3.937 3.494 0.352 - 3TET H52 127 3.801 3.753 0.314 - 3TET H53 128 3.834 3.544 0.560 - 3TET H54 129 3.871 3.722 0.547 - 3TET H55 130 4.001 3.605 0.580 - 3TET H56 131 4.467 4.057 -0.021 - 3TET H57 132 4.490 3.926 -0.234 - 4TET C67 133 3.796 3.603 0.175 - 4TET O7 134 3.840 3.489 0.141 - 4TET C68 135 3.730 3.689 0.066 - 4TET C69 136 3.766 3.826 0.046 - 4TET C70 137 3.709 3.894 -0.063 - 4TET C71 138 3.607 3.835 -0.143 - 4TET C72 139 3.547 3.908 -0.256 - 4TET C73 140 3.515 4.048 -0.254 - 4TET C74 141 3.452 4.106 -0.367 - 4TET C75 142 3.434 4.035 -0.489 - 4TET O8 143 3.360 4.082 -0.592 - 4TET C76 144 3.407 4.199 -0.655 - 4TET C77 145 3.479 3.905 -0.495 - 4TET C78 146 3.525 3.836 -0.376 - 4TET C79 147 3.513 4.127 -0.136 - 4TET C80 148 3.569 4.259 -0.145 - 4TET C81 149 3.569 4.336 -0.026 - 4TET C82 150 3.511 4.289 0.095 - 4TET C83 151 3.463 4.159 0.100 - 4TET C84 152 3.459 4.082 -0.019 - 4TET C85 153 3.412 4.109 0.235 - 4TET N4 154 3.504 4.000 0.277 - 4TET C86 155 3.273 4.044 0.228 - 4TET C87 156 3.568 3.705 -0.108 - 4TET C88 157 3.630 3.635 -0.008 - 4TET H58 158 3.843 3.871 0.108 - 4TET H59 159 3.741 3.994 -0.094 - 4TET H60 160 3.413 4.206 -0.352 - 4TET H61 161 3.515 4.183 -0.670 - 4TET H62 162 3.395 4.283 -0.586 - 4TET H63 163 3.344 4.210 -0.744 - 4TET H64 164 3.473 3.842 -0.583 - 4TET H65 165 3.555 3.731 -0.381 - 4TET H66 166 3.595 4.309 -0.239 - 4TET H67 167 3.595 4.441 -0.034 - 4TET H68 168 3.511 4.354 0.182 - 4TET H69 169 3.427 3.978 -0.011 - 4TET H70 170 3.408 4.193 0.304 - 4TET H71 171 3.490 3.911 0.230 - 4TET H72 172 3.239 4.014 0.327 - 4TET H73 173 3.282 3.954 0.166 - 4TET H74 174 3.205 4.115 0.181 - 4TET H75 175 3.491 3.660 -0.170 - 4TET H76 176 3.606 3.529 0.004 - 5CAP C89 177 4.402 3.400 0.549 - 5CAP O9 178 4.360 3.283 0.479 - 5CAP H77 179 4.374 3.407 0.654 - 5CAP H78 180 4.356 3.486 0.499 - 5CAP H79 181 4.510 3.408 0.542 - 6CAP C90 182 3.815 4.347 0.378 - 6CAP C91 183 3.815 4.196 0.351 - 6CAP C92 184 3.882 4.135 0.471 - 6CAP C93 185 3.889 4.161 0.216 - 6CAP O10 186 3.672 4.160 0.352 - 6CAP C94 187 3.627 4.026 0.315 - 6CAP O11 188 3.692 3.927 0.338 - 6CAP H80 189 3.766 4.369 0.473 - 6CAP H81 190 3.771 4.397 0.291 - 6CAP H82 191 3.916 4.386 0.387 - 6CAP H83 192 3.990 4.149 0.471 - 6CAP H84 193 3.863 4.028 0.485 - 6CAP H85 194 3.841 4.175 0.565 - 6CAP H86 195 3.822 4.188 0.134 - 6CAP H87 196 3.984 4.211 0.199 - 6CAP H88 197 3.916 4.055 0.220 - 4.34373 4.34373 4.34373 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236000.0 - 197 - 1TET C1 1 4.245 2.822 -0.340 - 1TET O1 2 4.171 2.874 -0.423 - 1TET C2 3 4.232 2.876 -0.204 - 1TET C3 4 4.291 2.797 -0.104 - 1TET C4 5 4.286 2.855 0.024 - 1TET C5 6 4.213 2.970 0.057 - 1TET C6 7 4.202 2.999 0.197 - 1TET C7 8 4.076 3.025 0.256 - 1TET C8 9 4.067 3.080 0.385 - 1TET C9 10 4.184 3.092 0.458 - 1TET O2 11 4.161 3.137 0.589 - 1TET C10 12 4.271 3.135 0.683 - 1TET C11 13 4.305 3.045 0.413 - 1TET C12 14 4.313 3.003 0.277 - 1TET C13 15 3.944 2.993 0.188 - 1TET C14 16 3.920 2.869 0.130 - 1TET C15 17 3.789 2.839 0.088 - 1TET C16 18 3.685 2.939 0.101 - 1TET C17 19 3.710 3.060 0.165 - 1TET C18 20 3.838 3.091 0.207 - 1TET C19 21 3.598 3.156 0.180 - 1TET N1 22 3.595 3.261 0.076 - 1TET C20 23 3.606 3.223 0.325 - 1TET C21 24 4.149 3.040 -0.049 - 1TET C22 25 4.156 2.990 -0.178 - 1TET H1 26 4.355 2.712 -0.128 - 1TET H2 27 4.340 2.807 0.105 - 1TET H3 28 3.971 3.093 0.433 - 1TET H4 29 4.322 3.040 0.699 - 1TET H5 30 4.222 3.166 0.777 - 1TET H6 31 4.345 3.213 0.665 - 1TET H7 32 4.394 3.041 0.475 - 1TET H8 33 4.408 2.966 0.241 - 1TET H9 34 4.000 2.798 0.126 - 1TET H10 35 3.764 2.742 0.047 - 1TET H11 36 3.583 2.910 0.084 - 1TET H12 37 3.857 3.178 0.270 - 1TET H13 38 3.503 3.105 0.163 - 1TET H14 39 3.631 3.353 0.098 - 1TET H15 40 3.510 3.268 0.349 - 1TET H16 41 3.684 3.299 0.323 - 1TET H17 42 3.633 3.145 0.397 - 1TET H18 43 4.087 3.126 -0.028 - 1TET H19 44 4.100 3.049 -0.250 - 2TET C23 45 3.519 3.252 -0.045 - 2TET O3 46 3.438 3.164 -0.060 - 2TET C24 47 3.544 3.352 -0.155 - 2TET C25 48 3.661 3.433 -0.156 - 2TET C26 49 3.689 3.521 -0.265 - 2TET C27 50 3.594 3.529 -0.373 - 2TET C28 51 3.617 3.628 -0.479 - 2TET C29 52 3.735 3.637 -0.561 - 2TET C30 53 3.754 3.752 -0.639 - 2TET C31 54 3.649 3.855 -0.657 - 2TET O4 55 3.651 3.964 -0.738 - 2TET C32 56 3.757 3.984 -0.835 - 2TET C33 57 3.532 3.836 -0.578 - 2TET C34 58 3.518 3.727 -0.491 - 2TET C35 59 3.845 3.535 -0.546 - 2TET C36 60 3.819 3.396 -0.536 - 2TET C37 61 3.922 3.304 -0.527 - 2TET C38 62 4.055 3.350 -0.520 - 2TET C39 63 4.085 3.487 -0.530 - 2TET C40 64 3.977 3.581 -0.541 - 2TET C41 65 4.232 3.542 -0.526 - 2TET N2 66 4.245 3.622 -0.401 - 2TET C42 67 4.259 3.637 -0.651 - 2TET C43 68 3.485 3.441 -0.374 - 2TET C44 69 3.462 3.351 -0.271 - 2TET H20 70 3.730 3.437 -0.073 - 2TET H21 71 3.779 3.582 -0.265 - 2TET H22 72 3.845 3.775 -0.693 - 2TET H23 73 3.781 3.888 -0.882 - 2TET H24 74 3.850 4.025 -0.791 - 2TET H25 75 3.712 4.055 -0.904 - 2TET H26 76 3.456 3.913 -0.588 - 2TET H27 77 3.426 3.715 -0.435 - 2TET H28 78 3.717 3.356 -0.538 - 2TET H29 79 3.907 3.197 -0.517 - 2TET H30 80 4.132 3.274 -0.510 - 2TET H31 81 4.001 3.686 -0.547 - 2TET H32 82 4.305 3.460 -0.535 - 2TET H33 83 4.159 3.638 -0.349 - 2TET H34 84 4.225 3.586 -0.742 - 2TET H35 85 4.366 3.658 -0.658 - 2TET H36 86 4.208 3.733 -0.649 - 2TET H37 87 3.419 3.436 -0.460 - 2TET H38 88 3.379 3.281 -0.278 - 3TET C45 89 4.363 3.662 -0.353 - 3TET O5 90 4.466 3.638 -0.416 - 3TET C46 91 4.366 3.751 -0.231 - 3TET C47 92 4.486 3.772 -0.164 - 3TET C48 93 4.491 3.847 -0.045 - 3TET C49 94 4.374 3.889 0.020 - 3TET C50 95 4.385 3.971 0.141 - 3TET C51 96 4.335 3.931 0.266 - 3TET C52 97 4.349 4.015 0.375 - 3TET C53 98 4.422 4.136 0.373 - 3TET O6 99 4.431 4.220 0.488 - 3TET C54 100 4.490 4.169 0.610 - 3TET C55 101 4.475 4.178 0.249 - 3TET C56 102 4.456 4.096 0.138 - 3TET C57 103 4.278 3.803 0.289 - 3TET C58 104 4.361 3.690 0.279 - 3TET C59 105 4.313 3.562 0.313 - 3TET C60 106 4.173 3.549 0.356 - 3TET C61 107 4.090 3.663 0.361 - 3TET C62 108 4.142 3.791 0.331 - 3TET C63 109 3.951 3.654 0.413 - 3TET N3 110 3.854 3.683 0.306 - 3TET C64 111 3.918 3.753 0.524 - 3TET C65 112 4.254 3.871 -0.047 - 3TET C66 113 4.251 3.799 -0.167 - 3TET H39 114 4.576 3.725 -0.200 - 3TET H40 115 4.587 3.871 -0.004 - 3TET H41 116 4.301 3.977 0.465 - 3TET H42 117 4.464 4.244 0.685 - 3TET H43 118 4.598 4.163 0.592 - 3TET H44 119 4.454 4.073 0.647 - 3TET H45 120 4.520 4.277 0.245 - 3TET H46 121 4.497 4.134 0.045 - 3TET H47 122 4.462 3.698 0.242 - 3TET H48 123 4.380 3.477 0.317 - 3TET H49 124 4.147 3.450 0.386 - 3TET H50 125 4.078 3.878 0.330 - 3TET H51 126 3.936 3.550 0.448 - 3TET H52 127 3.872 3.765 0.247 - 3TET H53 128 3.923 3.859 0.496 - 3TET H54 129 3.991 3.750 0.605 - 3TET H55 130 3.824 3.731 0.573 - 3TET H56 131 4.166 3.913 0.001 - 3TET H57 132 4.156 3.790 -0.219 - 4TET C67 133 3.731 3.620 0.296 - 4TET O7 134 3.707 3.542 0.391 - 4TET C68 135 3.642 3.643 0.179 - 4TET C69 136 3.516 3.575 0.164 - 4TET C70 137 3.427 3.612 0.064 - 4TET C71 138 3.457 3.708 -0.030 - 4TET C72 139 3.358 3.759 -0.129 - 4TET C73 140 3.348 3.889 -0.183 - 4TET C74 141 3.263 3.908 -0.289 - 4TET C75 142 3.176 3.816 -0.340 - 4TET O8 143 3.089 3.836 -0.444 - 4TET C76 144 3.146 3.778 -0.566 - 4TET C77 145 3.187 3.691 -0.288 - 4TET C78 146 3.278 3.657 -0.186 - 4TET C79 147 3.411 4.004 -0.118 - 4TET C80 148 3.463 4.104 -0.206 - 4TET C81 149 3.525 4.218 -0.154 - 4TET C82 150 3.541 4.230 -0.019 - 4TET C83 151 3.488 4.138 0.071 - 4TET C84 152 3.420 4.027 0.017 - 4TET C85 153 3.514 4.158 0.217 - 4TET N4 154 3.613 4.054 0.244 - 4TET C86 155 3.397 4.147 0.314 - 4TET C87 156 3.582 3.771 -0.023 - 4TET C88 157 3.679 3.733 0.076 - 4TET H58 158 3.487 3.505 0.243 - 4TET H59 159 3.331 3.561 0.068 - 4TET H60 160 3.253 4.006 -0.335 - 4TET H61 161 3.138 3.669 -0.573 - 4TET H62 162 3.250 3.801 -0.588 - 4TET H63 163 3.087 3.827 -0.645 - 4TET H64 164 3.121 3.612 -0.320 - 4TET H65 165 3.280 3.553 -0.157 - 4TET H66 166 3.448 4.102 -0.313 - 4TET H67 167 3.576 4.288 -0.219 - 4TET H68 168 3.598 4.316 0.015 - 4TET H69 169 3.390 3.945 0.081 - 4TET H70 170 3.563 4.254 0.230 - 4TET H71 171 3.586 3.967 0.198 - 4TET H72 172 3.348 4.049 0.317 - 4TET H73 173 3.324 4.224 0.291 - 4TET H74 174 3.432 4.170 0.415 - 4TET H75 175 3.609 3.842 -0.101 - 4TET H76 176 3.779 3.775 0.067 - 5CAP C89 177 4.340 2.669 -0.501 - 5CAP O9 178 4.332 2.721 -0.364 - 5CAP H77 179 4.339 2.750 -0.574 - 5CAP H78 180 4.250 2.609 -0.522 - 5CAP H79 181 4.426 2.603 -0.518 - 6CAP C90 182 3.937 4.387 0.173 - 6CAP C91 183 3.939 4.235 0.207 - 6CAP C92 184 4.024 4.217 0.336 - 6CAP C93 185 3.995 4.159 0.085 - 6CAP O10 186 3.795 4.208 0.221 - 6CAP C94 187 3.747 4.082 0.232 - 6CAP O11 188 3.816 3.986 0.246 - 6CAP H80 189 4.036 4.434 0.176 - 6CAP H81 190 3.878 4.439 0.249 - 6CAP H82 191 3.901 4.408 0.072 - 6CAP H83 192 3.979 4.259 0.425 - 6CAP H84 193 4.125 4.256 0.319 - 6CAP H85 194 4.024 4.109 0.355 - 6CAP H86 195 3.919 4.180 0.009 - 6CAP H87 196 4.084 4.211 0.050 - 6CAP H88 197 3.996 4.051 0.100 - 4.36594 4.36594 4.36594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238000.0 - 197 - 1TET C1 1 4.113 2.638 -0.276 - 1TET O1 2 4.047 2.690 -0.366 - 1TET C2 3 4.146 2.713 -0.157 - 1TET C3 4 4.242 2.668 -0.065 - 1TET C4 5 4.287 2.750 0.043 - 1TET C5 6 4.231 2.872 0.067 - 1TET C6 7 4.259 2.933 0.198 - 1TET C7 8 4.146 2.969 0.285 - 1TET C8 9 4.180 3.034 0.403 - 1TET C9 10 4.311 3.049 0.447 - 1TET O2 11 4.344 3.106 0.567 - 1TET C10 12 4.394 3.241 0.555 - 1TET C11 13 4.414 3.016 0.361 - 1TET C12 14 4.388 2.955 0.236 - 1TET C13 15 4.003 2.949 0.266 - 1TET C14 16 3.951 2.820 0.224 - 1TET C15 17 3.810 2.800 0.211 - 1TET C16 18 3.722 2.904 0.231 - 1TET C17 19 3.768 3.033 0.265 - 1TET C18 20 3.906 3.052 0.289 - 1TET C19 21 3.662 3.144 0.279 - 1TET N1 22 3.644 3.210 0.149 - 1TET C20 23 3.701 3.249 0.382 - 1TET C21 24 4.131 2.917 -0.025 - 1TET C22 25 4.095 2.842 -0.135 - 1TET H1 26 4.291 2.571 -0.079 - 1TET H2 27 4.359 2.714 0.116 - 1TET H3 28 4.103 3.075 0.468 - 1TET H4 29 4.353 3.295 0.640 - 1TET H5 30 4.362 3.285 0.460 - 1TET H6 31 4.503 3.240 0.545 - 1TET H7 32 4.517 3.021 0.396 - 1TET H8 33 4.471 2.941 0.168 - 1TET H9 34 4.017 2.738 0.205 - 1TET H10 35 3.770 2.700 0.192 - 1TET H11 36 3.615 2.885 0.224 - 1TET H12 37 3.948 3.149 0.315 - 1TET H13 38 3.566 3.102 0.304 - 1TET H14 39 3.686 3.301 0.129 - 1TET H15 40 3.792 3.302 0.353 - 1TET H16 41 3.714 3.215 0.485 - 1TET H17 42 3.616 3.317 0.388 - 1TET H18 43 4.081 3.010 0.002 - 1TET H19 44 4.021 2.887 -0.199 - 2TET C23 45 3.555 3.158 0.050 - 2TET O3 46 3.486 3.055 0.066 - 2TET C24 47 3.533 3.246 -0.064 - 2TET C25 48 3.635 3.337 -0.100 - 2TET C26 49 3.630 3.412 -0.215 - 2TET C27 50 3.511 3.403 -0.298 - 2TET C28 51 3.500 3.490 -0.413 - 2TET C29 52 3.597 3.505 -0.510 - 2TET C30 53 3.564 3.583 -0.623 - 2TET C31 54 3.439 3.644 -0.641 - 2TET O4 55 3.416 3.714 -0.755 - 2TET C32 56 3.412 3.631 -0.869 - 2TET C33 57 3.347 3.643 -0.539 - 2TET C34 58 3.375 3.564 -0.425 - 2TET C35 59 3.737 3.462 -0.490 - 2TET C36 60 3.770 3.323 -0.470 - 2TET C37 61 3.902 3.277 -0.478 - 2TET C38 62 4.006 3.366 -0.501 - 2TET C39 63 3.979 3.501 -0.526 - 2TET C40 64 3.850 3.549 -0.515 - 2TET C41 65 4.086 3.602 -0.557 - 2TET N2 66 4.116 3.682 -0.438 - 2TET C42 67 4.052 3.690 -0.672 - 2TET C43 68 3.417 3.312 -0.265 - 2TET C44 69 3.430 3.226 -0.156 - 2TET H20 70 3.720 3.360 -0.035 - 2TET H21 71 3.715 3.475 -0.236 - 2TET H22 72 3.643 3.600 -0.696 - 2TET H23 73 3.343 3.546 -0.856 - 2TET H24 74 3.513 3.596 -0.893 - 2TET H25 75 3.381 3.684 -0.960 - 2TET H26 76 3.250 3.687 -0.558 - 2TET H27 77 3.299 3.551 -0.348 - 2TET H28 78 3.688 3.252 -0.461 - 2TET H29 79 3.920 3.170 -0.463 - 2TET H30 80 4.111 3.337 -0.505 - 2TET H31 81 3.829 3.654 -0.533 - 2TET H32 82 4.173 3.548 -0.597 - 2TET H33 83 4.042 3.712 -0.375 - 2TET H34 84 3.990 3.774 -0.637 - 2TET H35 85 4.007 3.637 -0.755 - 2TET H36 86 4.142 3.735 -0.713 - 2TET H37 87 3.328 3.309 -0.327 - 2TET H38 88 3.351 3.154 -0.141 - 3TET C45 89 4.242 3.723 -0.399 - 3TET O5 90 4.334 3.698 -0.472 - 3TET C46 91 4.259 3.783 -0.263 - 3TET C47 92 4.390 3.832 -0.226 - 3TET C48 93 4.412 3.886 -0.102 - 3TET C49 94 4.304 3.901 -0.012 - 3TET C50 95 4.321 3.972 0.117 - 3TET C51 96 4.283 3.925 0.242 - 3TET C52 97 4.295 4.009 0.356 - 3TET C53 98 4.331 4.142 0.346 - 3TET O6 99 4.326 4.223 0.460 - 3TET C54 100 4.381 4.358 0.456 - 3TET C55 101 4.363 4.192 0.219 - 3TET C56 102 4.363 4.109 0.108 - 3TET C57 103 4.235 3.792 0.269 - 3TET C58 104 4.309 3.679 0.214 - 3TET C59 105 4.259 3.551 0.231 - 3TET C60 106 4.132 3.539 0.293 - 3TET C61 107 4.055 3.647 0.333 - 3TET C62 108 4.108 3.771 0.331 - 3TET C63 109 3.909 3.611 0.374 - 3TET N3 110 3.825 3.687 0.284 - 3TET C64 111 3.876 3.652 0.518 - 3TET C65 112 4.175 3.867 -0.055 - 3TET C66 113 4.153 3.797 -0.177 - 3TET H39 114 4.473 3.821 -0.295 - 3TET H40 115 4.512 3.906 -0.065 - 3TET H41 116 4.275 3.975 0.457 - 3TET H42 117 4.321 4.414 0.383 - 3TET H43 118 4.484 4.363 0.420 - 3TET H44 119 4.374 4.402 0.556 - 3TET H45 120 4.397 4.295 0.210 - 3TET H46 121 4.395 4.155 0.016 - 3TET H47 122 4.404 3.687 0.162 - 3TET H48 123 4.316 3.461 0.211 - 3TET H49 124 4.091 3.440 0.302 - 3TET H50 125 4.050 3.852 0.372 - 3TET H51 126 3.893 3.503 0.363 - 3TET H52 127 3.821 3.787 0.296 - 3TET H53 128 3.938 3.589 0.584 - 3TET H54 129 3.773 3.625 0.544 - 3TET H55 130 3.898 3.756 0.543 - 3TET H56 131 4.092 3.889 0.011 - 3TET H57 132 4.050 3.772 -0.199 - 4TET C67 133 3.777 3.637 0.159 - 4TET O7 134 3.763 3.514 0.145 - 4TET C68 135 3.730 3.730 0.058 - 4TET C69 136 3.631 3.697 -0.038 - 4TET C70 137 3.599 3.772 -0.151 - 4TET C71 138 3.669 3.888 -0.174 - 4TET C72 139 3.624 3.970 -0.283 - 4TET C73 140 3.616 4.117 -0.284 - 4TET C74 141 3.592 4.183 -0.409 - 4TET C75 142 3.566 4.107 -0.526 - 4TET O8 143 3.521 4.183 -0.630 - 4TET C76 144 3.448 4.108 -0.731 - 4TET C77 145 3.570 3.965 -0.521 - 4TET C78 146 3.613 3.899 -0.402 - 4TET C79 147 3.632 4.191 -0.157 - 4TET C80 148 3.708 4.308 -0.164 - 4TET C81 149 3.724 4.388 -0.053 - 4TET C82 150 3.675 4.339 0.074 - 4TET C83 151 3.591 4.228 0.081 - 4TET C84 152 3.563 4.160 -0.040 - 4TET C85 153 3.542 4.183 0.215 - 4TET N4 154 3.616 4.071 0.269 - 4TET C86 155 3.395 4.149 0.215 - 4TET C87 156 3.772 3.922 -0.085 - 4TET C88 157 3.797 3.854 0.037 - 4TET H58 158 3.572 3.606 -0.030 - 4TET H59 159 3.516 3.740 -0.213 - 4TET H60 160 3.586 4.292 -0.420 - 4TET H61 161 3.363 4.052 -0.691 - 4TET H62 162 3.518 4.033 -0.769 - 4TET H63 163 3.423 4.172 -0.816 - 4TET H64 164 3.551 3.903 -0.608 - 4TET H65 165 3.636 3.794 -0.408 - 4TET H66 166 3.755 4.333 -0.260 - 4TET H67 167 3.789 4.475 -0.062 - 4TET H68 168 3.709 4.388 0.165 - 4TET H69 169 3.489 4.082 -0.051 - 4TET H70 170 3.543 4.271 0.279 - 4TET H71 171 3.599 3.985 0.217 - 4TET H72 172 3.368 4.143 0.321 - 4TET H73 173 3.375 4.048 0.179 - 4TET H74 174 3.337 4.224 0.162 - 4TET H75 175 3.823 4.016 -0.096 - 4TET H76 176 3.876 3.880 0.109 - 5CAP C89 177 4.184 2.465 -0.425 - 5CAP O9 178 4.168 2.519 -0.290 - 5CAP H77 179 4.088 2.432 -0.466 - 5CAP H78 180 4.251 2.380 -0.419 - 5CAP H79 181 4.226 2.542 -0.491 - 6CAP C90 182 3.985 4.137 0.505 - 6CAP C91 183 3.913 4.222 0.407 - 6CAP C92 184 3.982 4.216 0.272 - 6CAP C93 185 3.914 4.368 0.453 - 6CAP O10 186 3.773 4.195 0.396 - 6CAP C94 187 3.735 4.078 0.330 - 6CAP O11 188 3.800 3.975 0.325 - 6CAP H80 189 3.979 4.030 0.482 - 6CAP H81 190 3.953 4.154 0.608 - 6CAP H82 191 4.093 4.152 0.505 - 6CAP H83 192 4.006 4.113 0.243 - 6CAP H84 193 4.077 4.269 0.282 - 6CAP H85 194 3.927 4.271 0.196 - 6CAP H86 195 3.847 4.427 0.390 - 6CAP H87 196 3.861 4.377 0.549 - 6CAP H88 197 4.012 4.417 0.455 - 4.35204 4.35204 4.35204 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 244000.0 - 197 - 1TET C1 1 3.899 3.236 0.658 - 1TET O1 2 3.838 3.213 0.759 - 1TET C2 3 3.963 3.131 0.580 - 1TET C3 4 3.896 3.010 0.565 - 1TET C4 5 3.958 2.904 0.499 - 1TET C5 6 4.083 2.922 0.437 - 1TET C6 7 4.155 2.813 0.376 - 1TET C7 8 4.202 2.818 0.238 - 1TET C8 9 4.279 2.708 0.192 - 1TET C9 10 4.322 2.604 0.268 - 1TET O2 11 4.403 2.512 0.213 - 1TET C10 12 4.361 2.369 0.225 - 1TET C11 13 4.279 2.598 0.404 - 1TET C12 14 4.196 2.702 0.454 - 1TET C13 15 4.161 2.930 0.143 - 1TET C14 16 4.258 3.002 0.072 - 1TET C15 17 4.210 3.108 -0.003 - 1TET C16 18 4.076 3.141 -0.017 - 1TET C17 19 3.982 3.062 0.041 - 1TET C18 20 4.024 2.954 0.121 - 1TET C19 21 3.831 3.081 0.026 - 1TET N1 22 3.802 3.173 -0.077 - 1TET C20 23 3.764 3.140 0.160 - 1TET C21 24 4.140 3.044 0.444 - 1TET C22 25 4.078 3.150 0.517 - 1TET H1 26 3.796 2.990 0.606 - 1TET H2 27 3.911 2.807 0.484 - 1TET H3 28 4.325 2.720 0.094 - 1TET H4 29 4.412 2.311 0.147 - 1TET H5 30 4.253 2.377 0.206 - 1TET H6 31 4.390 2.314 0.314 - 1TET H7 32 4.310 2.513 0.464 - 1TET H8 33 4.158 2.704 0.557 - 1TET H9 34 4.364 2.989 0.085 - 1TET H10 35 4.287 3.175 -0.040 - 1TET H11 36 4.060 3.229 -0.077 - 1TET H12 37 3.942 2.896 0.162 - 1TET H13 38 3.776 2.987 0.011 - 1TET H14 39 3.838 3.267 -0.062 - 1TET H15 40 3.814 3.235 0.180 - 1TET H16 41 3.776 3.059 0.231 - 1TET H17 42 3.658 3.160 0.144 - 1TET H18 43 4.228 3.062 0.384 - 1TET H19 44 4.126 3.247 0.515 - 2TET C23 45 3.709 3.146 -0.177 - 2TET O3 46 3.654 3.037 -0.179 - 2TET C24 47 3.683 3.247 -0.284 - 2TET C25 48 3.572 3.230 -0.372 - 2TET C26 49 3.550 3.327 -0.471 - 2TET C27 50 3.629 3.440 -0.486 - 2TET C28 51 3.585 3.543 -0.576 - 2TET C29 52 3.674 3.614 -0.660 - 2TET C30 53 3.623 3.713 -0.741 - 2TET C31 54 3.489 3.753 -0.744 - 2TET O4 55 3.427 3.841 -0.834 - 2TET C32 56 3.504 3.934 -0.915 - 2TET C33 57 3.401 3.679 -0.659 - 2TET C34 58 3.454 3.583 -0.576 - 2TET C35 59 3.818 3.587 -0.694 - 2TET C36 60 3.865 3.460 -0.722 - 2TET C37 61 4.001 3.444 -0.758 - 2TET C38 62 4.089 3.555 -0.760 - 2TET C39 63 4.048 3.676 -0.721 - 2TET C40 64 3.911 3.698 -0.694 - 2TET C41 65 4.155 3.784 -0.715 - 2TET N2 66 4.160 3.818 -0.571 - 2TET C42 67 4.115 3.901 -0.807 - 2TET C43 68 3.741 3.448 -0.405 - 2TET C44 69 3.771 3.353 -0.301 - 2TET H20 70 3.504 3.147 -0.361 - 2TET H21 71 3.459 3.311 -0.528 - 2TET H22 72 3.688 3.755 -0.816 - 2TET H23 73 3.447 4.023 -0.938 - 2TET H24 74 3.534 3.886 -1.009 - 2TET H25 75 3.591 3.969 -0.858 - 2TET H26 76 3.293 3.698 -0.660 - 2TET H27 77 3.392 3.533 -0.503 - 2TET H28 78 3.791 3.380 -0.729 - 2TET H29 79 4.033 3.341 -0.777 - 2TET H30 80 4.192 3.538 -0.790 - 2TET H31 81 3.878 3.801 -0.682 - 2TET H32 82 4.255 3.750 -0.745 - 2TET H33 83 4.074 3.806 -0.517 - 2TET H34 84 4.113 3.873 -0.913 - 2TET H35 85 4.180 3.988 -0.793 - 2TET H36 86 4.018 3.945 -0.779 - 2TET H37 87 3.810 3.532 -0.419 - 2TET H38 88 3.861 3.364 -0.242 - 3TET C45 89 4.266 3.879 -0.510 - 3TET O5 90 4.372 3.905 -0.575 - 3TET C46 91 4.267 3.921 -0.375 - 3TET C47 92 4.181 3.858 -0.283 - 3TET C48 93 4.188 3.890 -0.148 - 3TET C49 94 4.276 3.982 -0.103 - 3TET C50 95 4.282 4.029 0.037 - 3TET C51 96 4.282 3.943 0.152 - 3TET C52 97 4.286 3.992 0.283 - 3TET C53 98 4.302 4.133 0.301 - 3TET O6 99 4.298 4.201 0.421 - 3TET C54 100 4.284 4.121 0.539 - 3TET C55 101 4.308 4.216 0.191 - 3TET C56 102 4.294 4.166 0.066 - 3TET C57 103 4.274 3.798 0.139 - 3TET C58 104 4.381 3.728 0.080 - 3TET C59 105 4.365 3.595 0.060 - 3TET C60 106 4.249 3.522 0.096 - 3TET C61 107 4.145 3.593 0.159 - 3TET C62 108 4.156 3.728 0.180 - 3TET C63 109 4.032 3.509 0.202 - 3TET N3 110 3.902 3.568 0.165 - 3TET C64 111 4.011 3.497 0.351 - 3TET C65 112 4.349 4.061 -0.197 - 3TET C66 113 4.356 4.023 -0.331 - 3TET H39 114 4.103 3.788 -0.312 - 3TET H40 115 4.117 3.839 -0.084 - 3TET H41 116 4.261 3.931 0.369 - 3TET H42 117 4.376 4.063 0.553 - 3TET H43 118 4.198 4.054 0.538 - 3TET H44 119 4.263 4.190 0.621 - 3TET H45 120 4.311 4.325 0.202 - 3TET H46 121 4.305 4.236 -0.017 - 3TET H47 122 4.470 3.784 0.054 - 3TET H48 123 4.442 3.537 0.010 - 3TET H49 124 4.247 3.415 0.076 - 3TET H50 125 4.070 3.776 0.224 - 3TET H51 126 4.042 3.408 0.162 - 3TET H52 127 3.888 3.664 0.199 - 3TET H53 128 4.002 3.595 0.398 - 3TET H54 129 4.098 3.452 0.401 - 3TET H55 130 3.920 3.440 0.372 - 3TET H56 131 4.409 4.146 -0.168 - 3TET H57 132 4.419 4.085 -0.393 - 4TET C67 133 3.852 3.544 0.043 - 4TET O7 134 3.871 3.432 -0.001 - 4TET C68 135 3.774 3.642 -0.031 - 4TET C69 136 3.653 3.612 -0.099 - 4TET C70 137 3.586 3.703 -0.178 - 4TET C71 138 3.632 3.832 -0.181 - 4TET C72 139 3.548 3.934 -0.255 - 4TET C73 140 3.511 4.059 -0.194 - 4TET C74 141 3.439 4.142 -0.276 - 4TET C75 142 3.403 4.116 -0.409 - 4TET O8 143 3.342 4.225 -0.479 - 4TET C76 144 3.335 4.218 -0.621 - 4TET C77 145 3.439 4.000 -0.466 - 4TET C78 146 3.516 3.911 -0.387 - 4TET C79 147 3.534 4.099 -0.055 - 4TET C80 148 3.582 4.223 -0.021 - 4TET C81 149 3.593 4.264 0.114 - 4TET C82 150 3.556 4.173 0.213 - 4TET C83 151 3.516 4.043 0.184 - 4TET C84 152 3.513 4.011 0.051 - 4TET C85 153 3.478 3.949 0.301 - 4TET N4 154 3.585 3.855 0.302 - 4TET C86 155 3.347 3.870 0.278 - 4TET C87 156 3.744 3.870 -0.114 - 4TET C88 157 3.817 3.777 -0.033 - 4TET H58 158 3.609 3.513 -0.086 - 4TET H59 159 3.492 3.684 -0.230 - 4TET H60 160 3.415 4.241 -0.237 - 4TET H61 161 3.416 4.163 -0.668 - 4TET H62 162 3.345 4.321 -0.659 - 4TET H63 163 3.237 4.183 -0.656 - 4TET H64 164 3.427 3.976 -0.571 - 4TET H65 165 3.553 3.823 -0.438 - 4TET H66 166 3.607 4.290 -0.103 - 4TET H67 167 3.627 4.363 0.144 - 4TET H68 168 3.554 4.200 0.318 - 4TET H69 169 3.472 3.912 0.031 - 4TET H70 170 3.465 4.010 0.392 - 4TET H71 171 3.603 3.788 0.228 - 4TET H72 172 3.362 3.802 0.194 - 4TET H73 173 3.264 3.932 0.245 - 4TET H74 174 3.323 3.811 0.368 - 4TET H75 175 3.770 3.975 -0.103 - 4TET H76 176 3.897 3.821 0.025 - 5CAP C89 177 3.868 3.465 0.671 - 5CAP O9 178 3.937 3.361 0.615 - 5CAP H77 179 3.769 3.443 0.629 - 5CAP H78 180 3.900 3.562 0.632 - 5CAP H79 181 3.864 3.469 0.780 - 6CAP C90 182 3.916 4.102 0.414 - 6CAP C91 183 3.838 4.019 0.520 - 6CAP C92 184 3.790 4.108 0.634 - 6CAP C93 185 3.928 3.902 0.566 - 6CAP O10 186 3.711 3.974 0.465 - 6CAP C94 187 3.707 3.884 0.359 - 6CAP O11 188 3.803 3.825 0.307 - 6CAP H80 189 3.855 4.186 0.381 - 6CAP H81 190 3.948 4.048 0.325 - 6CAP H82 191 4.007 4.145 0.456 - 6CAP H83 192 3.721 4.058 0.700 - 6CAP H84 193 3.740 4.200 0.601 - 6CAP H85 194 3.871 4.150 0.695 - 6CAP H86 195 4.004 3.931 0.640 - 6CAP H87 196 3.869 3.822 0.611 - 6CAP H88 197 3.985 3.858 0.484 - 4.34593 4.34593 4.34593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 252000.0 - 197 - 1TET C1 1 4.303 2.911 0.785 - 1TET O1 2 4.224 2.952 0.868 - 1TET C2 3 4.251 2.838 0.666 - 1TET C3 4 4.342 2.785 0.572 - 1TET C4 5 4.300 2.728 0.454 - 1TET C5 6 4.167 2.733 0.417 - 1TET C6 7 4.121 2.674 0.290 - 1TET C7 8 4.041 2.737 0.194 - 1TET C8 9 3.990 2.662 0.085 - 1TET C9 10 4.019 2.528 0.069 - 1TET O2 11 3.975 2.459 -0.042 - 1TET C10 12 3.870 2.509 -0.132 - 1TET C11 13 4.103 2.468 0.160 - 1TET C12 14 4.148 2.538 0.268 - 1TET C13 15 4.016 2.884 0.190 - 1TET C14 16 4.129 2.975 0.202 - 1TET C15 17 4.110 3.109 0.180 - 1TET C16 18 3.984 3.155 0.154 - 1TET C17 19 3.873 3.070 0.140 - 1TET C18 20 3.892 2.931 0.158 - 1TET C19 21 3.734 3.130 0.102 - 1TET N1 22 3.737 3.213 -0.022 - 1TET C20 23 3.681 3.214 0.224 - 1TET C21 24 4.069 2.779 0.511 - 1TET C22 25 4.114 2.834 0.629 - 1TET H1 26 4.447 2.779 0.596 - 1TET H2 27 4.373 2.687 0.385 - 1TET H3 28 3.939 2.714 0.004 - 1TET H4 29 3.900 2.595 -0.193 - 1TET H5 30 3.783 2.531 -0.069 - 1TET H6 31 3.825 2.439 -0.203 - 1TET H7 32 4.136 2.365 0.150 - 1TET H8 33 4.202 2.485 0.346 - 1TET H9 34 4.231 2.948 0.222 - 1TET H10 35 4.194 3.176 0.176 - 1TET H11 36 3.965 3.261 0.137 - 1TET H12 37 3.815 2.855 0.153 - 1TET H13 38 3.663 3.046 0.094 - 1TET H14 39 3.770 3.309 -0.017 - 1TET H15 40 3.665 3.158 0.317 - 1TET H16 41 3.591 3.262 0.187 - 1TET H17 42 3.757 3.290 0.248 - 1TET H18 43 3.963 2.775 0.491 - 1TET H19 44 4.042 2.876 0.698 - 2TET C23 45 3.681 3.157 -0.135 - 2TET O3 46 3.618 3.049 -0.132 - 2TET C24 47 3.671 3.236 -0.258 - 2TET C25 48 3.734 3.363 -0.263 - 2TET C26 49 3.718 3.447 -0.370 - 2TET C27 50 3.649 3.407 -0.483 - 2TET C28 51 3.633 3.506 -0.596 - 2TET C29 52 3.740 3.569 -0.665 - 2TET C30 53 3.709 3.645 -0.775 - 2TET C31 54 3.583 3.658 -0.830 - 2TET O4 55 3.569 3.743 -0.937 - 2TET C32 56 3.438 3.802 -0.966 - 2TET C33 57 3.476 3.594 -0.765 - 2TET C34 58 3.501 3.524 -0.652 - 2TET C35 59 3.883 3.542 -0.642 - 2TET C36 60 3.941 3.420 -0.641 - 2TET C37 61 4.078 3.404 -0.625 - 2TET C38 62 4.164 3.517 -0.626 - 2TET C39 63 4.110 3.649 -0.637 - 2TET C40 64 3.969 3.654 -0.636 - 2TET C41 65 4.203 3.768 -0.632 - 2TET N2 66 4.204 3.827 -0.503 - 2TET C42 67 4.167 3.864 -0.745 - 2TET C43 68 3.591 3.278 -0.488 - 2TET C44 69 3.603 3.192 -0.376 - 2TET H20 70 3.802 3.390 -0.184 - 2TET H21 71 3.766 3.544 -0.366 - 2TET H22 72 3.790 3.702 -0.819 - 2TET H23 73 3.451 3.886 -1.035 - 2TET H24 74 3.406 3.845 -0.871 - 2TET H25 75 3.368 3.731 -1.013 - 2TET H26 76 3.376 3.597 -0.805 - 2TET H27 77 3.426 3.467 -0.598 - 2TET H28 78 3.884 3.328 -0.648 - 2TET H29 79 4.121 3.304 -0.620 - 2TET H30 80 4.271 3.498 -0.623 - 2TET H31 81 3.923 3.751 -0.641 - 2TET H32 82 4.305 3.731 -0.646 - 2TET H33 83 4.138 3.789 -0.437 - 2TET H34 84 4.234 3.951 -0.736 - 2TET H35 85 4.066 3.904 -0.732 - 2TET H36 86 4.174 3.819 -0.844 - 2TET H37 87 3.547 3.235 -0.577 - 2TET H38 88 3.555 3.093 -0.378 - 3TET C45 89 4.307 3.899 -0.456 - 3TET O5 90 4.391 3.937 -0.534 - 3TET C46 91 4.306 3.952 -0.313 - 3TET C47 92 4.414 4.032 -0.260 - 3TET C48 93 4.422 4.080 -0.132 - 3TET C49 94 4.323 4.048 -0.043 - 3TET C50 95 4.333 4.095 0.098 - 3TET C51 96 4.291 4.023 0.206 - 3TET C52 97 4.289 4.085 0.330 - 3TET C53 98 4.322 4.221 0.346 - 3TET O6 99 4.312 4.274 0.474 - 3TET C54 100 4.220 4.387 0.480 - 3TET C55 101 4.359 4.300 0.236 - 3TET C56 102 4.356 4.235 0.118 - 3TET C57 103 4.270 3.871 0.204 - 3TET C58 104 4.369 3.783 0.154 - 3TET C59 105 4.349 3.647 0.161 - 3TET C60 106 4.232 3.595 0.204 - 3TET C61 107 4.124 3.678 0.241 - 3TET C62 108 4.148 3.817 0.241 - 3TET C63 109 3.986 3.619 0.279 - 3TET N3 110 3.888 3.678 0.187 - 3TET C64 111 3.945 3.640 0.418 - 3TET C65 112 4.209 3.975 -0.093 - 3TET C66 113 4.200 3.937 -0.225 - 3TET H39 114 4.499 4.047 -0.326 - 3TET H40 115 4.513 4.129 -0.097 - 3TET H41 116 4.270 4.024 0.417 - 3TET H42 117 4.126 4.372 0.426 - 3TET H43 118 4.260 4.482 0.447 - 3TET H44 119 4.192 4.402 0.585 - 3TET H45 120 4.390 4.405 0.239 - 3TET H46 121 4.381 4.291 0.029 - 3TET H47 122 4.462 3.823 0.114 - 3TET H48 123 4.432 3.588 0.122 - 3TET H49 124 4.223 3.487 0.211 - 3TET H50 125 4.062 3.879 0.265 - 3TET H51 126 3.990 3.510 0.267 - 3TET H52 127 3.863 3.776 0.205 - 3TET H53 128 3.915 3.744 0.430 - 3TET H54 129 4.036 3.628 0.480 - 3TET H55 130 3.866 3.573 0.452 - 3TET H56 131 4.127 3.953 -0.024 - 3TET H57 132 4.110 3.889 -0.262 - 4TET C67 133 3.815 3.612 0.093 - 4TET O7 134 3.815 3.487 0.085 - 4TET C68 135 3.739 3.695 -0.011 - 4TET C69 136 3.620 3.639 -0.068 - 4TET C70 137 3.556 3.714 -0.166 - 4TET C71 138 3.597 3.846 -0.201 - 4TET C72 139 3.543 3.915 -0.317 - 4TET C73 140 3.503 4.054 -0.311 - 4TET C74 141 3.464 4.116 -0.427 - 4TET C75 142 3.459 4.046 -0.546 - 4TET O8 143 3.430 4.100 -0.670 - 4TET C76 144 3.343 4.213 -0.678 - 4TET C77 145 3.501 3.911 -0.558 - 4TET C78 146 3.538 3.845 -0.439 - 4TET C79 147 3.511 4.138 -0.196 - 4TET C80 148 3.544 4.280 -0.202 - 4TET C81 149 3.546 4.351 -0.080 - 4TET C82 150 3.535 4.294 0.044 - 4TET C83 151 3.494 4.162 0.055 - 4TET C84 152 3.481 4.088 -0.067 - 4TET C85 153 3.482 4.099 0.195 - 4TET N4 154 3.589 4.007 0.202 - 4TET C86 155 3.352 4.023 0.209 - 4TET C87 156 3.712 3.898 -0.134 - 4TET C88 157 3.786 3.825 -0.043 - 4TET H58 158 3.590 3.537 -0.042 - 4TET H59 159 3.469 3.671 -0.214 - 4TET H60 160 3.429 4.218 -0.434 - 4TET H61 161 3.255 4.209 -0.615 - 4TET H62 162 3.311 4.216 -0.782 - 4TET H63 163 3.396 4.305 -0.648 - 4TET H64 164 3.506 3.864 -0.656 - 4TET H65 165 3.568 3.741 -0.441 - 4TET H66 166 3.586 4.329 -0.289 - 4TET H67 167 3.578 4.455 -0.084 - 4TET H68 168 3.561 4.350 0.132 - 4TET H69 169 3.449 3.985 -0.057 - 4TET H70 170 3.489 4.177 0.272 - 4TET H71 171 3.605 3.950 0.120 - 4TET H72 172 3.270 4.083 0.169 - 4TET H73 173 3.328 4.003 0.315 - 4TET H74 174 3.354 3.929 0.154 - 4TET H75 175 3.748 3.998 -0.157 - 4TET H76 176 3.880 3.861 0.000 - 5CAP C89 177 4.494 3.019 0.889 - 5CAP O9 178 4.442 2.931 0.789 - 5CAP H77 179 4.598 3.042 0.868 - 5CAP H78 180 4.493 2.978 0.991 - 5CAP H79 181 4.430 3.108 0.890 - 6CAP C90 182 3.721 3.974 0.580 - 6CAP C91 183 3.766 4.098 0.506 - 6CAP C92 184 3.917 4.106 0.489 - 6CAP C93 185 3.728 4.222 0.587 - 6CAP O10 186 3.692 4.107 0.382 - 6CAP C94 187 3.697 4.012 0.285 - 6CAP O11 188 3.788 3.935 0.261 - 6CAP H80 189 3.761 3.981 0.681 - 6CAP H81 190 3.753 3.880 0.533 - 6CAP H82 191 3.612 3.967 0.575 - 6CAP H83 192 3.970 4.124 0.581 - 6CAP H84 193 3.942 4.189 0.422 - 6CAP H85 194 3.962 4.016 0.445 - 6CAP H86 195 3.623 4.201 0.609 - 6CAP H87 196 3.782 4.222 0.681 - 6CAP H88 197 3.726 4.319 0.536 - 4.34974 4.34974 4.34974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 254000.0 - 197 - 1TET C1 1 4.389 2.945 0.672 - 1TET O1 2 4.509 2.943 0.683 - 1TET C2 3 4.340 2.889 0.547 - 1TET C3 4 4.201 2.870 0.534 - 1TET C4 5 4.156 2.822 0.411 - 1TET C5 6 4.237 2.784 0.308 - 1TET C6 7 4.176 2.736 0.179 - 1TET C7 8 4.092 2.813 0.100 - 1TET C8 9 4.054 2.748 -0.021 - 1TET C9 10 4.103 2.621 -0.060 - 1TET O2 11 4.066 2.585 -0.192 - 1TET C10 12 4.124 2.471 -0.254 - 1TET C11 13 4.189 2.552 0.022 - 1TET C12 14 4.225 2.607 0.146 - 1TET C13 15 4.029 2.940 0.132 - 1TET C14 16 4.104 3.049 0.177 - 1TET C15 17 4.048 3.173 0.200 - 1TET C16 18 3.912 3.192 0.198 - 1TET C17 19 3.836 3.090 0.148 - 1TET C18 20 3.897 2.965 0.114 - 1TET C19 21 3.691 3.106 0.120 - 1TET N1 22 3.678 3.211 0.021 - 1TET C20 23 3.613 3.127 0.250 - 1TET C21 24 4.373 2.812 0.324 - 1TET C22 25 4.427 2.857 0.448 - 1TET H1 26 4.128 2.898 0.608 - 1TET H2 27 4.050 2.828 0.397 - 1TET H3 28 3.986 2.786 -0.097 - 1TET H4 29 4.060 2.446 -0.339 - 1TET H5 30 4.143 2.386 -0.189 - 1TET H6 31 4.223 2.495 -0.295 - 1TET H7 32 4.240 2.456 0.013 - 1TET H8 33 4.295 2.557 0.212 - 1TET H9 34 4.212 3.047 0.178 - 1TET H10 35 4.120 3.250 0.218 - 1TET H11 36 3.870 3.289 0.221 - 1TET H12 37 3.833 2.886 0.075 - 1TET H13 38 3.647 3.015 0.081 - 1TET H14 39 3.693 3.306 0.056 - 1TET H15 40 3.505 3.115 0.238 - 1TET H16 41 3.638 3.218 0.306 - 1TET H17 42 3.639 3.043 0.315 - 1TET H18 43 4.447 2.787 0.247 - 1TET H19 44 4.533 2.874 0.460 - 2TET C23 45 3.648 3.199 -0.112 - 2TET O3 46 3.613 3.088 -0.149 - 2TET C24 47 3.663 3.309 -0.204 - 2TET C25 48 3.570 3.334 -0.311 - 2TET C26 49 3.581 3.450 -0.383 - 2TET C27 50 3.691 3.539 -0.374 - 2TET C28 51 3.700 3.661 -0.454 - 2TET C29 52 3.820 3.718 -0.510 - 2TET C30 53 3.805 3.843 -0.573 - 2TET C31 54 3.684 3.913 -0.591 - 2TET O4 55 3.692 4.031 -0.661 - 2TET C32 56 3.616 4.137 -0.606 - 2TET C33 57 3.578 3.854 -0.528 - 2TET C34 58 3.582 3.732 -0.460 - 2TET C35 59 3.957 3.654 -0.502 - 2TET C36 60 3.967 3.517 -0.533 - 2TET C37 61 4.088 3.459 -0.521 - 2TET C38 62 4.204 3.522 -0.481 - 2TET C39 63 4.194 3.662 -0.446 - 2TET C40 64 4.071 3.724 -0.464 - 2TET C41 65 4.317 3.730 -0.394 - 2TET N2 66 4.280 3.769 -0.256 - 2TET C42 67 4.360 3.851 -0.482 - 2TET C43 68 3.785 3.507 -0.271 - 2TET C44 69 3.776 3.400 -0.187 - 2TET H20 70 3.481 3.274 -0.324 - 2TET H21 71 3.504 3.476 -0.454 - 2TET H22 72 3.894 3.892 -0.609 - 2TET H23 73 3.669 4.230 -0.632 - 2TET H24 74 3.608 4.143 -0.496 - 2TET H25 75 3.519 4.143 -0.656 - 2TET H26 76 3.480 3.898 -0.538 - 2TET H27 77 3.487 3.705 -0.414 - 2TET H28 78 3.885 3.452 -0.559 - 2TET H29 79 4.101 3.354 -0.545 - 2TET H30 80 4.300 3.473 -0.475 - 2TET H31 81 4.064 3.830 -0.439 - 2TET H32 82 4.399 3.658 -0.390 - 2TET H33 83 4.210 3.841 -0.243 - 2TET H34 84 4.466 3.874 -0.467 - 2TET H35 85 4.304 3.937 -0.445 - 2TET H36 86 4.341 3.833 -0.590 - 2TET H37 87 3.860 3.583 -0.251 - 2TET H38 88 3.846 3.386 -0.106 - 3TET C45 89 4.374 3.775 -0.151 - 3TET O5 90 4.489 3.746 -0.178 - 3TET C46 91 4.340 3.827 -0.015 - 3TET C47 92 4.438 3.843 0.087 - 3TET C48 93 4.398 3.889 0.213 - 3TET C49 94 4.266 3.904 0.248 - 3TET C50 95 4.224 3.970 0.376 - 3TET C51 96 4.125 3.916 0.460 - 3TET C52 97 4.077 3.987 0.568 - 3TET C53 98 4.133 4.112 0.608 - 3TET O6 99 4.096 4.159 0.732 - 3TET C54 100 4.156 4.288 0.779 - 3TET C55 101 4.234 4.165 0.526 - 3TET C56 102 4.277 4.091 0.414 - 3TET C57 103 4.077 3.777 0.444 - 3TET C58 104 4.167 3.677 0.437 - 3TET C59 105 4.126 3.539 0.433 - 3TET C60 106 3.989 3.509 0.436 - 3TET C61 107 3.896 3.613 0.445 - 3TET C62 108 3.941 3.745 0.439 - 3TET C63 109 3.746 3.580 0.433 - 3TET N3 110 3.691 3.644 0.318 - 3TET C64 111 3.664 3.631 0.555 - 3TET C65 112 4.170 3.881 0.149 - 3TET C66 113 4.208 3.845 0.024 - 3TET H39 114 4.543 3.832 0.058 - 3TET H40 115 4.470 3.896 0.294 - 3TET H41 116 4.010 3.953 0.646 - 3TET H42 117 4.118 4.323 0.876 - 3TET H43 118 4.137 4.367 0.705 - 3TET H44 119 4.263 4.280 0.797 - 3TET H45 120 4.284 4.259 0.549 - 3TET H46 121 4.349 4.139 0.347 - 3TET H47 122 4.273 3.696 0.441 - 3TET H48 123 4.196 3.456 0.429 - 3TET H49 124 3.960 3.406 0.424 - 3TET H50 125 3.869 3.826 0.443 - 3TET H51 126 3.738 3.471 0.431 - 3TET H52 127 3.682 3.745 0.319 - 3TET H53 128 3.683 3.738 0.573 - 3TET H54 129 3.690 3.581 0.649 - 3TET H55 130 3.557 3.616 0.543 - 3TET H56 131 4.063 3.898 0.156 - 3TET H57 132 4.136 3.842 -0.058 - 4TET C67 133 3.643 3.581 0.201 - 4TET O7 134 3.664 3.461 0.183 - 4TET C68 135 3.557 3.650 0.100 - 4TET C69 136 3.518 3.788 0.122 - 4TET C70 137 3.427 3.845 0.033 - 4TET C71 138 3.376 3.770 -0.075 - 4TET C72 139 3.290 3.843 -0.167 - 4TET C73 140 3.314 3.969 -0.232 - 4TET C74 141 3.211 4.025 -0.304 - 4TET C75 142 3.085 3.965 -0.323 - 4TET O8 143 2.992 4.034 -0.404 - 4TET C76 144 2.873 3.959 -0.435 - 4TET C77 145 3.064 3.842 -0.255 - 4TET C78 146 3.165 3.776 -0.186 - 4TET C79 147 3.442 4.050 -0.207 - 4TET C80 148 3.440 4.192 -0.184 - 4TET C81 149 3.550 4.273 -0.162 - 4TET C82 150 3.675 4.213 -0.160 - 4TET C83 151 3.686 4.066 -0.174 - 4TET C84 152 3.566 3.994 -0.205 - 4TET C85 153 3.823 3.999 -0.158 - 4TET N4 154 3.887 4.007 -0.283 - 4TET C86 155 3.816 3.855 -0.120 - 4TET C87 156 3.424 3.640 -0.098 - 4TET C88 157 3.509 3.579 -0.011 - 4TET H58 158 3.569 3.836 0.204 - 4TET H59 159 3.403 3.949 0.051 - 4TET H60 160 3.220 4.124 -0.348 - 4TET H61 161 2.896 3.856 -0.464 - 4TET H62 162 2.817 4.002 -0.519 - 4TET H63 163 2.808 3.963 -0.347 - 4TET H64 164 2.971 3.788 -0.253 - 4TET H65 165 3.133 3.678 -0.148 - 4TET H66 166 3.341 4.238 -0.181 - 4TET H67 167 3.540 4.379 -0.140 - 4TET H68 168 3.761 4.276 -0.139 - 4TET H69 169 3.575 3.887 -0.220 - 4TET H70 170 3.882 4.054 -0.082 - 4TET H71 171 3.857 3.948 -0.361 - 4TET H72 172 3.781 3.795 -0.205 - 4TET H73 173 3.754 3.836 -0.032 - 4TET H74 174 3.914 3.819 -0.089 - 4TET H75 175 3.388 3.577 -0.179 - 4TET H76 176 3.524 3.472 -0.026 - 5CAP C89 177 4.344 3.092 0.868 - 5CAP O9 178 4.298 2.998 0.766 - 5CAP H77 179 4.393 3.030 0.942 - 5CAP H78 180 4.261 3.148 0.910 - 5CAP H79 181 4.425 3.154 0.827 - 6CAP C90 182 3.992 4.313 -0.515 - 6CAP C91 183 4.084 4.188 -0.525 - 6CAP C92 184 4.224 4.228 -0.478 - 6CAP C93 185 4.090 4.142 -0.672 - 6CAP O10 186 4.028 4.076 -0.450 - 6CAP C94 187 3.992 4.091 -0.321 - 6CAP O11 188 4.056 4.149 -0.230 - 6CAP H80 189 3.889 4.304 -0.549 - 6CAP H81 190 4.036 4.392 -0.578 - 6CAP H82 191 3.996 4.358 -0.415 - 6CAP H83 192 4.243 4.322 -0.532 - 6CAP H84 193 4.296 4.147 -0.497 - 6CAP H85 194 4.233 4.250 -0.371 - 6CAP H86 195 4.139 4.210 -0.741 - 6CAP H87 196 4.149 4.050 -0.679 - 6CAP H88 197 3.993 4.120 -0.720 - 4.35792 4.35792 4.35792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 262000.0 - 197 - 1TET C1 1 4.324 2.686 0.718 - 1TET O1 2 4.446 2.662 0.718 - 1TET C2 3 4.254 2.653 0.590 - 1TET C3 4 4.308 2.572 0.489 - 1TET C4 5 4.238 2.547 0.373 - 1TET C5 6 4.115 2.601 0.351 - 1TET C6 7 4.038 2.575 0.229 - 1TET C7 8 4.004 2.685 0.146 - 1TET C8 9 3.919 2.656 0.034 - 1TET C9 10 3.888 2.522 -0.007 - 1TET O2 11 3.831 2.479 -0.124 - 1TET C10 12 3.820 2.575 -0.226 - 1TET C11 13 3.932 2.413 0.074 - 1TET C12 14 4.004 2.442 0.193 - 1TET C13 15 4.059 2.822 0.168 - 1TET C14 16 4.194 2.856 0.174 - 1TET C15 17 4.236 2.989 0.176 - 1TET C16 18 4.137 3.094 0.178 - 1TET C17 19 4.001 3.063 0.182 - 1TET C18 20 3.961 2.923 0.176 - 1TET C19 21 3.887 3.165 0.186 - 1TET N1 22 3.869 3.233 0.056 - 1TET C20 23 3.905 3.270 0.296 - 1TET C21 24 4.056 2.675 0.453 - 1TET C22 25 4.128 2.705 0.571 - 1TET H1 26 4.408 2.534 0.509 - 1TET H2 27 4.287 2.482 0.300 - 1TET H3 28 3.888 2.739 -0.027 - 1TET H4 29 3.745 2.654 -0.208 - 1TET H5 30 3.785 2.522 -0.314 - 1TET H6 31 3.914 2.625 -0.248 - 1TET H7 32 3.914 2.306 0.062 - 1TET H8 33 4.023 2.367 0.270 - 1TET H9 34 4.276 2.785 0.178 - 1TET H10 35 4.342 3.008 0.171 - 1TET H11 36 4.172 3.197 0.182 - 1TET H12 37 3.859 2.889 0.163 - 1TET H13 38 3.795 3.110 0.203 - 1TET H14 39 3.893 3.331 0.055 - 1TET H15 40 3.990 3.335 0.274 - 1TET H16 41 3.931 3.224 0.392 - 1TET H17 42 3.823 3.341 0.303 - 1TET H18 43 3.959 2.722 0.439 - 1TET H19 44 4.080 2.764 0.648 - 2TET C23 45 3.770 3.201 -0.036 - 2TET O3 46 3.700 3.105 -0.010 - 2TET C24 47 3.741 3.275 -0.155 - 2TET C25 48 3.798 3.400 -0.178 - 2TET C26 49 3.772 3.473 -0.293 - 2TET C27 50 3.687 3.425 -0.392 - 2TET C28 51 3.659 3.500 -0.508 - 2TET C29 52 3.759 3.551 -0.594 - 2TET C30 53 3.717 3.642 -0.696 - 2TET C31 54 3.583 3.667 -0.727 - 2TET O4 55 3.539 3.750 -0.834 - 2TET C32 56 3.624 3.793 -0.941 - 2TET C33 57 3.488 3.602 -0.647 - 2TET C34 58 3.522 3.525 -0.535 - 2TET C35 59 3.907 3.530 -0.575 - 2TET C36 60 3.958 3.398 -0.555 - 2TET C37 61 4.094 3.376 -0.546 - 2TET C38 62 4.183 3.489 -0.561 - 2TET C39 63 4.130 3.612 -0.586 - 2TET C40 64 3.993 3.635 -0.587 - 2TET C41 65 4.230 3.721 -0.624 - 2TET N2 66 4.229 3.810 -0.503 - 2TET C42 67 4.189 3.802 -0.746 - 2TET C43 68 3.633 3.291 -0.368 - 2TET C44 69 3.659 3.222 -0.251 - 2TET H20 70 3.876 3.443 -0.117 - 2TET H21 71 3.821 3.567 -0.312 - 2TET H22 72 3.789 3.688 -0.764 - 2TET H23 73 3.670 3.886 -0.909 - 2TET H24 74 3.567 3.801 -1.034 - 2TET H25 75 3.706 3.724 -0.965 - 2TET H26 76 3.383 3.621 -0.670 - 2TET H27 77 3.444 3.480 -0.475 - 2TET H28 78 3.889 3.314 -0.561 - 2TET H29 79 4.119 3.271 -0.533 - 2TET H30 80 4.286 3.467 -0.537 - 2TET H31 81 3.970 3.740 -0.605 - 2TET H32 82 4.325 3.677 -0.655 - 2TET H33 83 4.140 3.852 -0.477 - 2TET H34 84 4.141 3.734 -0.817 - 2TET H35 85 4.276 3.850 -0.793 - 2TET H36 86 4.123 3.883 -0.716 - 2TET H37 87 3.565 3.257 -0.446 - 2TET H38 88 3.612 3.124 -0.247 - 3TET C45 89 4.342 3.871 -0.447 - 3TET O5 90 4.453 3.850 -0.498 - 3TET C46 91 4.328 3.932 -0.314 - 3TET C47 92 4.212 3.912 -0.229 - 3TET C48 93 4.210 3.973 -0.101 - 3TET C49 94 4.321 4.048 -0.048 - 3TET C50 95 4.309 4.120 0.084 - 3TET C51 96 4.257 4.050 0.201 - 3TET C52 97 4.247 4.121 0.313 - 3TET C53 98 4.269 4.257 0.322 - 3TET O6 99 4.237 4.318 0.445 - 3TET C54 100 4.267 4.455 0.462 - 3TET C55 101 4.325 4.326 0.212 - 3TET C56 102 4.345 4.251 0.095 - 3TET C57 103 4.224 3.901 0.209 - 3TET C58 104 4.312 3.805 0.175 - 3TET C59 105 4.287 3.670 0.181 - 3TET C60 106 4.168 3.628 0.226 - 3TET C61 107 4.068 3.717 0.267 - 3TET C62 108 4.097 3.854 0.246 - 3TET C63 109 3.930 3.680 0.311 - 3TET N3 110 3.843 3.724 0.206 - 3TET C64 111 3.890 3.735 0.448 - 3TET C65 112 4.428 4.072 -0.132 - 3TET C66 113 4.438 4.015 -0.256 - 3TET H39 114 4.125 3.855 -0.260 - 3TET H40 115 4.110 3.953 -0.064 - 3TET H41 116 4.228 4.075 0.411 - 3TET H42 117 4.377 4.462 0.460 - 3TET H43 118 4.223 4.488 0.556 - 3TET H44 119 4.228 4.512 0.377 - 3TET H45 120 4.346 4.432 0.206 - 3TET H46 121 4.379 4.299 0.004 - 3TET H47 122 4.410 3.840 0.143 - 3TET H48 123 4.361 3.600 0.145 - 3TET H49 124 4.138 3.525 0.237 - 3TET H50 125 4.016 3.923 0.262 - 3TET H51 126 3.930 3.572 0.332 - 3TET H52 127 3.838 3.824 0.188 - 3TET H53 128 3.887 3.844 0.451 - 3TET H54 129 3.967 3.699 0.518 - 3TET H55 130 3.792 3.700 0.481 - 3TET H56 131 4.511 4.130 -0.096 - 3TET H57 132 4.517 4.037 -0.328 - 4TET C67 133 3.778 3.647 0.112 - 4TET O7 134 3.769 3.526 0.134 - 4TET C68 135 3.706 3.724 0.008 - 4TET C69 136 3.599 3.667 -0.063 - 4TET C70 137 3.532 3.732 -0.171 - 4TET C71 138 3.570 3.861 -0.206 - 4TET C72 139 3.493 3.939 -0.304 - 4TET C73 140 3.454 4.076 -0.291 - 4TET C74 141 3.392 4.144 -0.401 - 4TET C75 142 3.360 4.076 -0.516 - 4TET O8 143 3.295 4.150 -0.610 - 4TET C76 144 3.311 4.109 -0.746 - 4TET C77 145 3.400 3.939 -0.526 - 4TET C78 146 3.467 3.875 -0.424 - 4TET C79 147 3.466 4.153 -0.162 - 4TET C80 148 3.510 4.287 -0.161 - 4TET C81 149 3.518 4.358 -0.039 - 4TET C82 150 3.480 4.294 0.083 - 4TET C83 151 3.441 4.165 0.081 - 4TET C84 152 3.427 4.093 -0.039 - 4TET C85 153 3.440 4.083 0.208 - 4TET N4 154 3.563 4.011 0.207 - 4TET C86 155 3.329 3.975 0.216 - 4TET C87 156 3.688 3.919 -0.147 - 4TET C88 157 3.752 3.844 -0.045 - 4TET H58 158 3.571 3.568 -0.033 - 4TET H59 159 3.458 3.677 -0.229 - 4TET H60 160 3.362 4.248 -0.393 - 4TET H61 161 3.414 4.074 -0.761 - 4TET H62 162 3.289 4.185 -0.822 - 4TET H63 163 3.238 4.028 -0.752 - 4TET H64 164 3.392 3.888 -0.622 - 4TET H65 165 3.499 3.772 -0.436 - 4TET H66 166 3.537 4.344 -0.250 - 4TET H67 167 3.548 4.462 -0.028 - 4TET H68 168 3.509 4.343 0.175 - 4TET H69 169 3.386 3.993 -0.043 - 4TET H70 170 3.421 4.142 0.298 - 4TET H71 171 3.572 3.939 0.135 - 4TET H72 172 3.306 3.957 0.322 - 4TET H73 173 3.361 3.882 0.167 - 4TET H74 174 3.239 4.018 0.169 - 4TET H75 175 3.712 4.021 -0.175 - 4TET H76 176 3.839 3.897 -0.007 - 5CAP C89 177 4.335 2.796 0.931 - 5CAP O9 178 4.255 2.755 0.822 - 5CAP H77 179 4.268 2.815 1.015 - 5CAP H78 180 4.392 2.887 0.910 - 5CAP H79 181 4.402 2.716 0.965 - 6CAP C90 182 3.840 4.329 0.256 - 6CAP C91 183 3.783 4.257 0.373 - 6CAP C92 184 3.725 4.373 0.460 - 6CAP C93 185 3.899 4.181 0.449 - 6CAP O10 186 3.667 4.173 0.342 - 6CAP C94 187 3.675 4.070 0.255 - 6CAP O11 188 3.778 4.020 0.206 - 6CAP H80 189 3.763 4.379 0.197 - 6CAP H81 190 3.904 4.256 0.206 - 6CAP H82 191 3.913 4.408 0.280 - 6CAP H83 192 3.661 4.442 0.406 - 6CAP H84 193 3.807 4.438 0.497 - 6CAP H85 194 3.675 4.334 0.549 - 6CAP H86 195 3.960 4.120 0.382 - 6CAP H87 196 3.967 4.251 0.497 - 6CAP H88 197 3.851 4.119 0.526 - 4.36846 4.36846 4.36846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 268000.0 - 197 - 1TET C1 1 3.897 3.057 0.667 - 1TET O1 2 3.879 2.940 0.703 - 1TET C2 3 3.981 3.064 0.548 - 1TET C3 4 4.038 3.187 0.511 - 1TET C4 5 4.129 3.202 0.404 - 1TET C5 6 4.167 3.095 0.334 - 1TET C6 7 4.262 3.103 0.220 - 1TET C7 8 4.231 3.056 0.084 - 1TET C8 9 4.333 3.064 -0.013 - 1TET C9 10 4.457 3.122 0.017 - 1TET O2 11 4.538 3.125 -0.092 - 1TET C10 12 4.666 3.184 -0.072 - 1TET C11 13 4.489 3.157 0.152 - 1TET C12 14 4.389 3.153 0.251 - 1TET C13 15 4.094 3.001 0.047 - 1TET C14 16 4.075 2.886 -0.032 - 1TET C15 17 3.950 2.837 -0.063 - 1TET C16 18 3.839 2.902 -0.017 - 1TET C17 19 3.854 3.015 0.066 - 1TET C18 20 3.981 3.070 0.092 - 1TET C19 21 3.722 3.089 0.107 - 1TET N1 22 3.697 3.186 0.002 - 1TET C20 23 3.733 3.147 0.243 - 1TET C21 24 4.125 2.967 0.376 - 1TET C22 25 4.031 2.952 0.482 - 1TET H1 26 4.006 3.276 0.565 - 1TET H2 27 4.168 3.301 0.385 - 1TET H3 28 4.315 3.024 -0.113 - 1TET H4 29 4.710 3.218 -0.166 - 1TET H5 30 4.736 3.111 -0.031 - 1TET H6 31 4.667 3.268 -0.002 - 1TET H7 32 4.585 3.193 0.186 - 1TET H8 33 4.414 3.180 0.353 - 1TET H9 34 4.163 2.843 -0.080 - 1TET H10 35 3.935 2.743 -0.114 - 1TET H11 36 3.740 2.865 -0.042 - 1TET H12 37 3.993 3.161 0.149 - 1TET H13 38 3.649 3.007 0.112 - 1TET H14 39 3.722 3.283 0.018 - 1TET H15 40 3.636 3.192 0.267 - 1TET H16 41 3.812 3.223 0.246 - 1TET H17 42 3.754 3.070 0.317 - 1TET H18 43 4.174 2.883 0.327 - 1TET H19 44 3.997 2.856 0.519 - 2TET C23 45 3.598 3.165 -0.091 - 2TET O3 46 3.523 3.069 -0.087 - 2TET C24 47 3.566 3.264 -0.190 - 2TET C25 48 3.671 3.354 -0.229 - 2TET C26 49 3.646 3.440 -0.334 - 2TET C27 50 3.526 3.445 -0.399 - 2TET C28 51 3.518 3.536 -0.521 - 2TET C29 52 3.620 3.553 -0.620 - 2TET C30 53 3.596 3.641 -0.725 - 2TET C31 54 3.476 3.702 -0.741 - 2TET O4 55 3.447 3.782 -0.844 - 2TET C32 56 3.558 3.845 -0.907 - 2TET C33 57 3.374 3.677 -0.649 - 2TET C34 58 3.398 3.599 -0.539 - 2TET C35 59 3.746 3.482 -0.628 - 2TET C36 60 3.757 3.344 -0.606 - 2TET C37 61 3.885 3.277 -0.599 - 2TET C38 62 4.001 3.349 -0.626 - 2TET C39 63 3.998 3.487 -0.640 - 2TET C40 64 3.875 3.552 -0.640 - 2TET C41 65 4.127 3.560 -0.663 - 2TET N2 66 4.148 3.634 -0.540 - 2TET C42 67 4.125 3.654 -0.779 - 2TET C43 68 3.419 3.360 -0.357 - 2TET C44 69 3.436 3.265 -0.252 - 2TET H20 70 3.770 3.358 -0.187 - 2TET H21 71 3.734 3.500 -0.355 - 2TET H22 72 3.676 3.660 -0.794 - 2TET H23 73 3.623 3.894 -0.834 - 2TET H24 74 3.530 3.914 -0.988 - 2TET H25 75 3.608 3.768 -0.967 - 2TET H26 76 3.272 3.717 -0.653 - 2TET H27 77 3.317 3.588 -0.467 - 2TET H28 78 3.666 3.291 -0.577 - 2TET H29 79 3.886 3.171 -0.580 - 2TET H30 80 4.096 3.298 -0.625 - 2TET H31 81 3.880 3.660 -0.656 - 2TET H32 82 4.208 3.487 -0.679 - 2TET H33 83 4.071 3.661 -0.480 - 2TET H34 84 4.062 3.618 -0.861 - 2TET H35 85 4.227 3.659 -0.822 - 2TET H36 86 4.099 3.754 -0.744 - 2TET H37 87 3.324 3.363 -0.410 - 2TET H38 88 3.366 3.202 -0.200 - 3TET C45 89 4.273 3.669 -0.491 - 3TET O5 90 4.370 3.652 -0.570 - 3TET C46 91 4.287 3.728 -0.355 - 3TET C47 92 4.191 3.710 -0.252 - 3TET C48 93 4.212 3.770 -0.123 - 3TET C49 94 4.331 3.849 -0.097 - 3TET C50 95 4.351 3.918 0.031 - 3TET C51 96 4.322 3.852 0.156 - 3TET C52 97 4.334 3.921 0.275 - 3TET C53 98 4.374 4.056 0.272 - 3TET O6 99 4.384 4.137 0.384 - 3TET C54 100 4.326 4.097 0.510 - 3TET C55 101 4.407 4.123 0.152 - 3TET C56 102 4.397 4.050 0.031 - 3TET C57 103 4.287 3.712 0.162 - 3TET C58 104 4.353 3.612 0.094 - 3TET C59 105 4.297 3.482 0.092 - 3TET C60 106 4.174 3.461 0.148 - 3TET C61 107 4.105 3.561 0.221 - 3TET C62 108 4.167 3.686 0.234 - 3TET C63 109 3.969 3.530 0.280 - 3TET N3 110 3.871 3.610 0.206 - 3TET C64 111 3.967 3.570 0.424 - 3TET C65 112 4.421 3.871 -0.203 - 3TET C66 113 4.402 3.805 -0.325 - 3TET H39 114 4.102 3.651 -0.270 - 3TET H40 115 4.130 3.758 -0.054 - 3TET H41 116 4.305 3.880 0.371 - 3TET H42 117 4.230 4.047 0.502 - 3TET H43 118 4.310 4.187 0.569 - 3TET H44 119 4.392 4.029 0.565 - 3TET H45 120 4.445 4.225 0.158 - 3TET H46 121 4.420 4.100 -0.063 - 3TET H47 122 4.448 3.627 0.043 - 3TET H48 123 4.344 3.401 0.037 - 3TET H49 124 4.132 3.362 0.139 - 3TET H50 125 4.110 3.761 0.287 - 3TET H51 126 3.939 3.425 0.269 - 3TET H52 127 3.839 3.700 0.240 - 3TET H53 128 4.062 3.538 0.465 - 3TET H54 129 3.892 3.528 0.491 - 3TET H55 130 3.952 3.679 0.431 - 3TET H56 131 4.512 3.930 -0.195 - 3TET H57 132 4.478 3.814 -0.403 - 4TET C67 133 3.793 3.570 0.100 - 4TET O7 134 3.774 3.454 0.083 - 4TET C68 135 3.738 3.671 0.010 - 4TET C69 136 3.804 3.793 -0.001 - 4TET C70 137 3.753 3.892 -0.086 - 4TET C71 138 3.645 3.860 -0.170 - 4TET C72 139 3.591 3.953 -0.279 - 4TET C73 140 3.572 4.093 -0.260 - 4TET C74 141 3.530 4.174 -0.367 - 4TET C75 142 3.519 4.124 -0.493 - 4TET O8 143 3.483 4.214 -0.590 - 4TET C76 144 3.521 4.188 -0.725 - 4TET C77 145 3.536 3.986 -0.512 - 4TET C78 146 3.574 3.898 -0.409 - 4TET C79 147 3.600 4.163 -0.134 - 4TET C80 148 3.662 4.291 -0.138 - 4TET C81 149 3.684 4.353 -0.012 - 4TET C82 150 3.647 4.295 0.109 - 4TET C83 151 3.595 4.168 0.109 - 4TET C84 152 3.566 4.103 -0.008 - 4TET C85 153 3.556 4.093 0.244 - 4TET N4 154 3.631 3.969 0.251 - 4TET C86 155 3.403 4.059 0.253 - 4TET C87 156 3.581 3.741 -0.155 - 4TET C88 157 3.625 3.647 -0.069 - 4TET H58 158 3.895 3.812 0.055 - 4TET H59 159 3.807 3.986 -0.093 - 4TET H60 160 3.505 4.279 -0.361 - 4TET H61 161 3.514 4.283 -0.779 - 4TET H62 162 3.460 4.112 -0.775 - 4TET H63 163 3.624 4.154 -0.725 - 4TET H64 164 3.523 3.940 -0.608 - 4TET H65 165 3.586 3.793 -0.433 - 4TET H66 166 3.694 4.337 -0.232 - 4TET H67 167 3.731 4.451 -0.012 - 4TET H68 168 3.668 4.338 0.207 - 4TET H69 169 3.510 4.009 -0.004 - 4TET H70 170 3.586 4.150 0.332 - 4TET H71 171 3.679 3.937 0.167 - 4TET H72 172 3.341 4.150 0.252 - 4TET H73 173 3.385 4.017 0.353 - 4TET H74 174 3.373 3.982 0.180 - 4TET H75 175 3.491 3.725 -0.213 - 4TET H76 176 3.568 3.557 -0.047 - 5CAP C89 177 3.761 3.154 0.840 - 5CAP O9 178 3.857 3.170 0.731 - 5CAP H77 179 3.745 3.253 0.885 - 5CAP H78 180 3.793 3.080 0.914 - 5CAP H79 181 3.671 3.112 0.795 - 6CAP C90 182 3.870 4.054 0.543 - 6CAP C91 183 3.734 3.989 0.587 - 6CAP C92 184 3.668 4.093 0.675 - 6CAP C93 185 3.759 3.862 0.673 - 6CAP O10 186 3.639 3.973 0.478 - 6CAP C94 187 3.676 3.916 0.368 - 6CAP O11 188 3.747 3.819 0.359 - 6CAP H80 189 3.854 4.137 0.475 - 6CAP H81 190 3.932 3.976 0.498 - 6CAP H82 191 3.924 4.096 0.630 - 6CAP H83 192 3.568 4.059 0.703 - 6CAP H84 193 3.664 4.191 0.626 - 6CAP H85 194 3.726 4.104 0.767 - 6CAP H86 195 3.664 3.808 0.681 - 6CAP H87 196 3.829 3.802 0.614 - 6CAP H88 197 3.805 3.883 0.769 - 4.34603 4.34603 4.34603 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272000.0 - 197 - 1TET C1 1 4.135 2.621 -0.307 - 1TET O1 2 4.182 2.510 -0.290 - 1TET C2 3 4.138 2.717 -0.195 - 1TET C3 4 4.065 2.837 -0.201 - 1TET C4 5 4.065 2.919 -0.090 - 1TET C5 6 4.142 2.886 0.021 - 1TET C6 7 4.171 2.974 0.135 - 1TET C7 8 4.074 3.033 0.221 - 1TET C8 9 4.123 3.114 0.329 - 1TET C9 10 4.256 3.146 0.344 - 1TET O2 11 4.288 3.230 0.452 - 1TET C10 12 4.402 3.187 0.527 - 1TET C11 13 4.346 3.093 0.248 - 1TET C12 14 4.308 3.011 0.146 - 1TET C13 15 3.938 3.004 0.213 - 1TET C14 16 3.899 2.873 0.190 - 1TET C15 17 3.767 2.839 0.193 - 1TET C16 18 3.670 2.932 0.222 - 1TET C17 19 3.705 3.071 0.242 - 1TET C18 20 3.841 3.104 0.232 - 1TET C19 21 3.608 3.183 0.279 - 1TET N1 22 3.616 3.292 0.178 - 1TET C20 23 3.647 3.228 0.424 - 1TET C21 24 4.209 2.768 0.028 - 1TET C22 25 4.205 2.677 -0.074 - 1TET H1 26 4.005 2.852 -0.290 - 1TET H2 27 4.006 3.010 -0.079 - 1TET H3 28 4.056 3.146 0.408 - 1TET H4 29 4.395 3.081 0.553 - 1TET H5 30 4.418 3.251 0.612 - 1TET H6 31 4.488 3.191 0.458 - 1TET H7 32 4.451 3.115 0.265 - 1TET H8 33 4.380 2.974 0.074 - 1TET H9 34 3.973 2.796 0.168 - 1TET H10 35 3.743 2.735 0.174 - 1TET H11 36 3.562 2.915 0.229 - 1TET H12 37 3.877 3.206 0.247 - 1TET H13 38 3.509 3.137 0.280 - 1TET H14 39 3.696 3.355 0.181 - 1TET H15 40 3.753 3.249 0.440 - 1TET H16 41 3.624 3.149 0.496 - 1TET H17 42 3.589 3.317 0.447 - 1TET H18 43 4.268 2.746 0.117 - 1TET H19 44 4.255 2.581 -0.069 - 2TET C23 45 3.541 3.293 0.066 - 2TET O3 46 3.440 3.216 0.063 - 2TET C24 47 3.576 3.383 -0.051 - 2TET C25 48 3.698 3.454 -0.061 - 2TET C26 49 3.729 3.520 -0.177 - 2TET C27 50 3.640 3.532 -0.286 - 2TET C28 51 3.660 3.616 -0.409 - 2TET C29 52 3.776 3.612 -0.489 - 2TET C30 53 3.785 3.704 -0.596 - 2TET C31 54 3.687 3.792 -0.639 - 2TET O4 55 3.720 3.866 -0.754 - 2TET C32 56 3.602 3.887 -0.837 - 2TET C33 57 3.567 3.790 -0.561 - 2TET C34 58 3.557 3.712 -0.444 - 2TET C35 59 3.887 3.521 -0.465 - 2TET C36 60 3.879 3.392 -0.419 - 2TET C37 61 3.990 3.311 -0.399 - 2TET C38 62 4.117 3.351 -0.435 - 2TET C39 63 4.134 3.482 -0.480 - 2TET C40 64 4.017 3.569 -0.491 - 2TET C41 65 4.275 3.535 -0.515 - 2TET N2 66 4.302 3.635 -0.412 - 2TET C42 67 4.276 3.586 -0.667 - 2TET C43 68 3.519 3.462 -0.274 - 2TET C44 69 3.490 3.387 -0.162 - 2TET H20 70 3.766 3.447 0.023 - 2TET H21 71 3.831 3.551 -0.197 - 2TET H22 72 3.869 3.698 -0.663 - 2TET H23 73 3.623 3.926 -0.938 - 2TET H24 74 3.544 3.959 -0.779 - 2TET H25 75 3.548 3.793 -0.844 - 2TET H26 76 3.484 3.855 -0.585 - 2TET H27 77 3.464 3.722 -0.388 - 2TET H28 78 3.779 3.353 -0.397 - 2TET H29 79 3.971 3.209 -0.368 - 2TET H30 80 4.196 3.280 -0.415 - 2TET H31 81 4.036 3.669 -0.528 - 2TET H32 82 4.345 3.452 -0.509 - 2TET H33 83 4.223 3.687 -0.375 - 2TET H34 84 4.204 3.666 -0.685 - 2TET H35 85 4.250 3.499 -0.729 - 2TET H36 86 4.378 3.621 -0.679 - 2TET H37 87 3.444 3.461 -0.353 - 2TET H38 88 3.394 3.339 -0.147 - 3TET C45 89 4.419 3.649 -0.344 - 3TET O5 90 4.517 3.596 -0.380 - 3TET C46 91 4.419 3.738 -0.227 - 3TET C47 92 4.302 3.776 -0.159 - 3TET C48 93 4.308 3.847 -0.039 - 3TET C49 94 4.422 3.916 -0.002 - 3TET C50 95 4.429 3.994 0.124 - 3TET C51 96 4.360 3.951 0.246 - 3TET C52 97 4.374 4.040 0.358 - 3TET C53 98 4.452 4.153 0.361 - 3TET O6 99 4.463 4.232 0.470 - 3TET C54 100 4.509 4.371 0.456 - 3TET C55 101 4.528 4.182 0.244 - 3TET C56 102 4.513 4.110 0.124 - 3TET C57 103 4.295 3.823 0.264 - 3TET C58 104 4.368 3.704 0.241 - 3TET C59 105 4.306 3.584 0.270 - 3TET C60 106 4.178 3.574 0.328 - 3TET C61 107 4.108 3.698 0.347 - 3TET C62 108 4.163 3.816 0.313 - 3TET C63 109 3.963 3.687 0.407 - 3TET N3 110 3.867 3.716 0.296 - 3TET C64 111 3.937 3.797 0.523 - 3TET C65 112 4.539 3.886 -0.077 - 3TET C66 113 4.540 3.795 -0.181 - 3TET H39 114 4.211 3.725 -0.187 - 3TET H40 115 4.214 3.850 0.016 - 3TET H41 116 4.326 4.016 0.453 - 3TET H42 117 4.476 4.419 0.549 - 3TET H43 118 4.451 4.430 0.385 - 3TET H44 119 4.617 4.384 0.439 - 3TET H45 120 4.587 4.272 0.234 - 3TET H46 121 4.564 4.130 0.031 - 3TET H47 122 4.468 3.709 0.200 - 3TET H48 123 4.350 3.487 0.253 - 3TET H49 124 4.131 3.479 0.352 - 3TET H50 125 4.111 3.909 0.331 - 3TET H51 126 3.947 3.591 0.457 - 3TET H52 127 3.843 3.815 0.285 - 3TET H53 128 3.999 3.785 0.611 - 3TET H54 129 3.834 3.804 0.561 - 3TET H55 130 3.964 3.894 0.480 - 3TET H56 131 4.632 3.929 -0.042 - 3TET H57 132 4.634 3.776 -0.234 - 4TET C67 133 3.777 3.625 0.243 - 4TET O7 134 3.795 3.505 0.266 - 4TET C68 135 3.663 3.669 0.167 - 4TET C69 136 3.535 3.627 0.193 - 4TET C70 137 3.431 3.661 0.109 - 4TET C71 138 3.455 3.741 -0.009 - 4TET C72 139 3.348 3.772 -0.109 - 4TET C73 140 3.332 3.897 -0.166 - 4TET C74 141 3.246 3.907 -0.275 - 4TET C75 142 3.186 3.800 -0.338 - 4TET O8 143 3.091 3.801 -0.437 - 4TET C76 144 3.014 3.917 -0.458 - 4TET C77 145 3.197 3.672 -0.277 - 4TET C78 146 3.281 3.663 -0.166 - 4TET C79 147 3.401 4.023 -0.120 - 4TET C80 148 3.418 4.124 -0.214 - 4TET C81 149 3.478 4.240 -0.174 - 4TET C82 150 3.518 4.265 -0.042 - 4TET C83 151 3.480 4.172 0.061 - 4TET C84 152 3.425 4.047 0.018 - 4TET C85 153 3.507 4.199 0.204 - 4TET N4 154 3.592 4.104 0.261 - 4TET C86 155 3.375 4.209 0.282 - 4TET C87 156 3.586 3.786 -0.027 - 4TET C88 157 3.686 3.759 0.062 - 4TET H58 158 3.515 3.554 0.270 - 4TET H59 159 3.330 3.629 0.131 - 4TET H60 160 3.225 4.007 -0.313 - 4TET H61 161 3.081 3.999 -0.485 - 4TET H62 162 2.956 3.944 -0.369 - 4TET H63 163 2.941 3.912 -0.539 - 4TET H64 164 3.153 3.584 -0.319 - 4TET H65 165 3.298 3.564 -0.127 - 4TET H66 166 3.409 4.114 -0.322 - 4TET H67 167 3.520 4.307 -0.249 - 4TET H68 168 3.575 4.352 -0.017 - 4TET H69 169 3.387 3.976 0.091 - 4TET H70 170 3.560 4.293 0.221 - 4TET H71 171 3.546 4.020 0.297 - 4TET H72 172 3.391 4.222 0.389 - 4TET H73 173 3.311 4.122 0.271 - 4TET H74 174 3.325 4.299 0.242 - 4TET H75 175 3.614 3.837 -0.118 - 4TET H76 176 3.785 3.802 0.051 - 5CAP C89 177 4.109 2.575 -0.543 - 5CAP O9 178 4.089 2.664 -0.431 - 5CAP H77 179 4.074 2.472 -0.527 - 5CAP H78 180 4.217 2.563 -0.550 - 5CAP H79 181 4.069 2.617 -0.635 - 6CAP C90 182 3.947 4.068 0.027 - 6CAP C91 183 3.924 4.189 0.121 - 6CAP C92 184 3.943 4.323 0.040 - 6CAP C93 185 4.029 4.176 0.233 - 6CAP O10 186 3.786 4.191 0.165 - 6CAP C94 187 3.726 4.093 0.232 - 6CAP O11 188 3.775 3.990 0.274 - 6CAP H80 189 3.932 3.975 0.080 - 6CAP H81 190 4.049 4.068 -0.015 - 6CAP H82 191 3.868 4.080 -0.048 - 6CAP H83 192 3.967 4.408 0.106 - 6CAP H84 193 3.862 4.351 -0.028 - 6CAP H85 194 4.029 4.300 -0.022 - 6CAP H86 195 4.011 4.254 0.307 - 6CAP H87 196 4.019 4.077 0.276 - 6CAP H88 197 4.135 4.181 0.204 - 4.34711 4.34711 4.34711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274000.0 - 197 - 1TET C1 1 4.347 2.938 0.756 - 1TET O1 2 4.270 3.019 0.809 - 1TET C2 3 4.296 2.884 0.625 - 1TET C3 4 4.160 2.881 0.579 - 1TET C4 5 4.123 2.822 0.460 - 1TET C5 6 4.220 2.785 0.364 - 1TET C6 7 4.174 2.731 0.233 - 1TET C7 8 4.075 2.784 0.159 - 1TET C8 9 4.030 2.713 0.043 - 1TET C9 10 4.078 2.587 0.007 - 1TET O2 11 4.028 2.533 -0.102 - 1TET C10 12 4.078 2.403 -0.144 - 1TET C11 13 4.185 2.538 0.086 - 1TET C12 14 4.234 2.615 0.191 - 1TET C13 15 4.021 2.916 0.183 - 1TET C14 16 4.105 3.023 0.210 - 1TET C15 17 4.065 3.156 0.211 - 1TET C16 18 3.933 3.181 0.180 - 1TET C17 19 3.834 3.083 0.169 - 1TET C18 20 3.879 2.952 0.163 - 1TET C19 21 3.686 3.121 0.141 - 1TET N1 22 3.676 3.203 0.023 - 1TET C20 23 3.624 3.194 0.256 - 1TET C21 24 4.350 2.794 0.401 - 1TET C22 25 4.390 2.839 0.530 - 1TET H1 26 4.088 2.911 0.655 - 1TET H2 27 4.018 2.814 0.435 - 1TET H3 28 3.958 2.754 -0.027 - 1TET H4 29 4.034 2.387 -0.243 - 1TET H5 30 4.046 2.322 -0.079 - 1TET H6 31 4.188 2.413 -0.153 - 1TET H7 32 4.245 2.451 0.065 - 1TET H8 33 4.307 2.571 0.257 - 1TET H9 34 4.208 3.002 0.233 - 1TET H10 35 4.136 3.226 0.251 - 1TET H11 36 3.891 3.282 0.183 - 1TET H12 37 3.812 2.868 0.144 - 1TET H13 38 3.623 3.033 0.121 - 1TET H14 39 3.683 3.304 0.037 - 1TET H15 40 3.616 3.122 0.338 - 1TET H16 41 3.523 3.222 0.226 - 1TET H17 42 3.676 3.286 0.282 - 1TET H18 43 4.421 2.776 0.320 - 1TET H19 44 4.498 2.839 0.548 - 2TET C23 45 3.663 3.155 -0.108 - 2TET O3 46 3.641 3.035 -0.122 - 2TET C24 47 3.666 3.247 -0.231 - 2TET C25 48 3.583 3.228 -0.346 - 2TET C26 49 3.570 3.323 -0.443 - 2TET C27 50 3.655 3.434 -0.445 - 2TET C28 51 3.645 3.527 -0.553 - 2TET C29 52 3.753 3.578 -0.633 - 2TET C30 53 3.730 3.667 -0.731 - 2TET C31 54 3.604 3.723 -0.760 - 2TET O4 55 3.567 3.815 -0.854 - 2TET C32 56 3.671 3.902 -0.906 - 2TET C33 57 3.495 3.665 -0.693 - 2TET C34 58 3.515 3.570 -0.590 - 2TET C35 59 3.886 3.525 -0.623 - 2TET C36 60 3.903 3.387 -0.631 - 2TET C37 61 4.034 3.339 -0.643 - 2TET C38 62 4.146 3.429 -0.647 - 2TET C39 63 4.128 3.564 -0.626 - 2TET C40 64 4.001 3.612 -0.617 - 2TET C41 65 4.240 3.659 -0.625 - 2TET N2 66 4.232 3.740 -0.505 - 2TET C42 67 4.233 3.746 -0.743 - 2TET C43 68 3.741 3.447 -0.344 - 2TET C44 69 3.750 3.356 -0.239 - 2TET H20 70 3.506 3.150 -0.340 - 2TET H21 71 3.491 3.311 -0.517 - 2TET H22 72 3.813 3.690 -0.798 - 2TET H23 73 3.634 3.977 -0.976 - 2TET H24 74 3.754 3.849 -0.954 - 2TET H25 75 3.709 3.959 -0.820 - 2TET H26 76 3.395 3.695 -0.720 - 2TET H27 77 3.432 3.532 -0.532 - 2TET H28 78 3.825 3.313 -0.643 - 2TET H29 79 4.062 3.236 -0.665 - 2TET H30 80 4.245 3.389 -0.665 - 2TET H31 81 3.979 3.718 -0.614 - 2TET H32 82 4.332 3.601 -0.629 - 2TET H33 83 4.149 3.731 -0.446 - 2TET H34 84 4.192 3.686 -0.825 - 2TET H35 85 4.330 3.782 -0.777 - 2TET H36 86 4.166 3.832 -0.730 - 2TET H37 87 3.804 3.536 -0.342 - 2TET H38 88 3.812 3.373 -0.152 - 3TET C45 89 4.336 3.815 -0.454 - 3TET O5 90 4.442 3.814 -0.515 - 3TET C46 91 4.327 3.886 -0.324 - 3TET C47 92 4.199 3.890 -0.257 - 3TET C48 93 4.194 3.940 -0.123 - 3TET C49 94 4.305 4.016 -0.071 - 3TET C50 95 4.301 4.062 0.062 - 3TET C51 96 4.248 3.984 0.167 - 3TET C52 97 4.236 4.047 0.290 - 3TET C53 98 4.256 4.181 0.313 - 3TET O6 99 4.241 4.240 0.438 - 3TET C54 100 4.255 4.162 0.553 - 3TET C55 101 4.297 4.260 0.210 - 3TET C56 102 4.329 4.199 0.085 - 3TET C57 103 4.221 3.841 0.162 - 3TET C58 104 4.307 3.748 0.102 - 3TET C59 105 4.268 3.616 0.087 - 3TET C60 106 4.151 3.568 0.152 - 3TET C61 107 4.065 3.659 0.224 - 3TET C62 108 4.103 3.792 0.223 - 3TET C63 109 3.930 3.617 0.283 - 3TET N3 110 3.825 3.674 0.204 - 3TET C64 111 3.921 3.672 0.421 - 3TET C65 112 4.419 4.025 -0.148 - 3TET C66 113 4.435 3.957 -0.266 - 3TET H39 114 4.111 3.840 -0.294 - 3TET H40 115 4.106 3.927 -0.061 - 3TET H41 116 4.202 3.991 0.377 - 3TET H42 117 4.172 4.090 0.556 - 3TET H43 118 4.245 4.226 0.642 - 3TET H44 119 4.343 4.098 0.562 - 3TET H45 120 4.322 4.365 0.214 - 3TET H46 121 4.368 4.260 0.004 - 3TET H47 122 4.394 3.789 0.051 - 3TET H48 123 4.329 3.550 0.026 - 3TET H49 124 4.125 3.465 0.132 - 3TET H50 125 4.038 3.869 0.263 - 3TET H51 126 3.920 3.508 0.289 - 3TET H52 127 3.821 3.776 0.208 - 3TET H53 128 3.902 3.778 0.404 - 3TET H54 129 4.008 3.650 0.483 - 3TET H55 130 3.839 3.625 0.478 - 3TET H56 131 4.502 4.081 -0.105 - 3TET H57 132 4.531 3.956 -0.317 - 4TET C67 133 3.760 3.619 0.102 - 4TET O7 134 3.759 3.496 0.099 - 4TET C68 135 3.698 3.701 -0.005 - 4TET C69 136 3.597 3.653 -0.093 - 4TET C70 137 3.539 3.742 -0.190 - 4TET C71 138 3.577 3.874 -0.197 - 4TET C72 139 3.532 3.959 -0.303 - 4TET C73 140 3.499 4.099 -0.280 - 4TET C74 141 3.441 4.166 -0.390 - 4TET C75 142 3.419 4.110 -0.512 - 4TET O8 143 3.367 4.188 -0.610 - 4TET C76 144 3.334 4.131 -0.738 - 4TET C77 145 3.465 3.978 -0.530 - 4TET C78 146 3.520 3.902 -0.428 - 4TET C79 147 3.504 4.173 -0.155 - 4TET C80 148 3.553 4.303 -0.154 - 4TET C81 149 3.562 4.370 -0.031 - 4TET C82 150 3.517 4.314 0.087 - 4TET C83 151 3.466 4.186 0.080 - 4TET C84 152 3.458 4.120 -0.036 - 4TET C85 153 3.422 4.119 0.209 - 4TET N4 154 3.511 4.013 0.240 - 4TET C86 155 3.283 4.062 0.203 - 4TET C87 156 3.683 3.914 -0.114 - 4TET C88 157 3.740 3.834 -0.019 - 4TET H58 158 3.566 3.549 -0.096 - 4TET H59 159 3.459 3.712 -0.257 - 4TET H60 160 3.415 4.272 -0.380 - 4TET H61 161 3.252 4.058 -0.727 - 4TET H62 162 3.423 4.091 -0.787 - 4TET H63 163 3.291 4.207 -0.804 - 4TET H64 164 3.468 3.932 -0.628 - 4TET H65 165 3.562 3.803 -0.436 - 4TET H66 166 3.587 4.354 -0.243 - 4TET H67 167 3.597 4.473 -0.023 - 4TET H68 168 3.522 4.368 0.181 - 4TET H69 169 3.413 4.021 -0.037 - 4TET H70 170 3.415 4.188 0.294 - 4TET H71 171 3.506 3.930 0.181 - 4TET H72 172 3.204 4.137 0.190 - 4TET H73 173 3.262 4.006 0.295 - 4TET H74 174 3.274 3.988 0.124 - 4TET H75 175 3.721 4.013 -0.135 - 4TET H76 176 3.818 3.877 0.044 - 5CAP C89 177 4.536 2.968 0.900 - 5CAP O9 178 4.466 2.891 0.800 - 5CAP H77 179 4.630 2.919 0.929 - 5CAP H78 180 4.472 2.982 0.987 - 5CAP H79 181 4.553 3.070 0.862 - 6CAP C90 182 3.715 4.065 0.585 - 6CAP C91 183 3.736 4.178 0.483 - 6CAP C92 184 3.881 4.180 0.427 - 6CAP C93 185 3.704 4.319 0.545 - 6CAP O10 186 3.639 4.152 0.376 - 6CAP C94 187 3.629 4.034 0.310 - 6CAP O11 188 3.713 3.949 0.302 - 6CAP H80 189 3.752 4.104 0.681 - 6CAP H81 190 3.765 3.975 0.551 - 6CAP H82 191 3.610 4.034 0.590 - 6CAP H83 192 3.906 4.092 0.368 - 6CAP H84 193 3.958 4.171 0.505 - 6CAP H85 194 3.896 4.275 0.374 - 6CAP H86 195 3.604 4.310 0.590 - 6CAP H87 196 3.780 4.346 0.619 - 6CAP H88 197 3.700 4.388 0.461 - 4.35108 4.35108 4.35108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 276000.0 - 197 - 1TET C1 1 3.770 2.762 0.670 - 1TET O1 2 3.690 2.670 0.683 - 1TET C2 3 3.869 2.744 0.557 - 1TET C3 4 3.969 2.843 0.536 - 1TET C4 5 4.064 2.835 0.433 - 1TET C5 6 4.057 2.726 0.342 - 1TET C6 7 4.171 2.701 0.252 - 1TET C7 8 4.221 2.806 0.178 - 1TET C8 9 4.338 2.784 0.099 - 1TET C9 10 4.410 2.665 0.098 - 1TET O2 11 4.518 2.658 0.013 - 1TET C10 12 4.563 2.526 -0.012 - 1TET C11 13 4.371 2.563 0.188 - 1TET C12 14 4.245 2.581 0.261 - 1TET C13 15 4.160 2.943 0.165 - 1TET C14 16 4.238 3.054 0.188 - 1TET C15 17 4.185 3.185 0.180 - 1TET C16 18 4.046 3.196 0.161 - 1TET C17 19 3.959 3.087 0.143 - 1TET C18 20 4.021 2.957 0.141 - 1TET C19 21 3.816 3.106 0.123 - 1TET N1 22 3.794 3.179 -0.000 - 1TET C20 23 3.738 3.166 0.243 - 1TET C21 24 3.949 2.635 0.355 - 1TET C22 25 3.858 2.647 0.460 - 1TET H1 26 3.978 2.920 0.613 - 1TET H2 27 4.144 2.908 0.425 - 1TET H3 28 4.369 2.860 0.028 - 1TET H4 29 4.478 2.471 -0.051 - 1TET H5 30 4.600 2.481 0.080 - 1TET H6 31 4.639 2.526 -0.090 - 1TET H7 32 4.420 2.467 0.197 - 1TET H8 33 4.203 2.501 0.321 - 1TET H9 34 4.341 3.033 0.217 - 1TET H10 35 4.249 3.270 0.202 - 1TET H11 36 4.000 3.295 0.160 - 1TET H12 37 3.963 2.867 0.126 - 1TET H13 38 3.786 3.002 0.109 - 1TET H14 39 3.803 3.281 0.008 - 1TET H15 40 3.758 3.113 0.336 - 1TET H16 41 3.631 3.155 0.226 - 1TET H17 42 3.757 3.274 0.251 - 1TET H18 43 3.944 2.560 0.278 - 1TET H19 44 3.771 2.583 0.457 - 2TET C23 45 3.731 3.137 -0.114 - 2TET O3 46 3.687 3.025 -0.117 - 2TET C24 47 3.694 3.234 -0.217 - 2TET C25 48 3.773 3.351 -0.236 - 2TET C26 49 3.736 3.439 -0.330 - 2TET C27 50 3.626 3.418 -0.410 - 2TET C28 51 3.583 3.514 -0.507 - 2TET C29 52 3.676 3.572 -0.602 - 2TET C30 53 3.621 3.658 -0.700 - 2TET C31 54 3.490 3.702 -0.698 - 2TET O4 55 3.438 3.797 -0.788 - 2TET C32 56 3.494 3.800 -0.915 - 2TET C33 57 3.406 3.653 -0.599 - 2TET C34 58 3.447 3.559 -0.506 - 2TET C35 59 3.823 3.536 -0.611 - 2TET C36 60 3.866 3.403 -0.615 - 2TET C37 61 3.997 3.364 -0.625 - 2TET C38 62 4.095 3.466 -0.631 - 2TET C39 63 4.051 3.599 -0.638 - 2TET C40 64 3.914 3.633 -0.627 - 2TET C41 65 4.155 3.706 -0.655 - 2TET N2 66 4.181 3.765 -0.524 - 2TET C42 67 4.123 3.812 -0.766 - 2TET C43 68 3.549 3.294 -0.398 - 2TET C44 69 3.591 3.203 -0.300 - 2TET H20 70 3.853 3.365 -0.164 - 2TET H21 71 3.790 3.531 -0.344 - 2TET H22 72 3.684 3.695 -0.781 - 2TET H23 73 3.418 3.839 -0.980 - 2TET H24 74 3.510 3.698 -0.953 - 2TET H25 75 3.589 3.856 -0.915 - 2TET H26 76 3.299 3.676 -0.602 - 2TET H27 77 3.387 3.514 -0.427 - 2TET H28 78 3.796 3.320 -0.613 - 2TET H29 79 4.015 3.258 -0.629 - 2TET H30 80 4.199 3.439 -0.638 - 2TET H31 81 3.882 3.738 -0.624 - 2TET H32 82 4.255 3.672 -0.687 - 2TET H33 83 4.106 3.755 -0.455 - 2TET H34 84 4.029 3.864 -0.747 - 2TET H35 85 4.118 3.768 -0.867 - 2TET H36 86 4.204 3.885 -0.776 - 2TET H37 87 3.455 3.279 -0.450 - 2TET H38 88 3.536 3.109 -0.290 - 3TET C45 89 4.283 3.848 -0.491 - 3TET O5 90 4.385 3.856 -0.564 - 3TET C46 91 4.289 3.913 -0.357 - 3TET C47 92 4.186 3.904 -0.268 - 3TET C48 93 4.180 3.961 -0.138 - 3TET C49 94 4.297 4.020 -0.088 - 3TET C50 95 4.309 4.070 0.049 - 3TET C51 96 4.277 3.992 0.162 - 3TET C52 97 4.269 4.053 0.288 - 3TET C53 98 4.310 4.186 0.307 - 3TET O6 99 4.304 4.236 0.437 - 3TET C54 100 4.426 4.292 0.483 - 3TET C55 101 4.354 4.259 0.196 - 3TET C56 102 4.354 4.200 0.068 - 3TET C57 103 4.250 3.845 0.154 - 3TET C58 104 4.332 3.755 0.081 - 3TET C59 105 4.297 3.616 0.078 - 3TET C60 106 4.181 3.576 0.143 - 3TET C61 107 4.099 3.664 0.205 - 3TET C62 108 4.128 3.803 0.209 - 3TET C63 109 3.969 3.611 0.262 - 3TET N3 110 3.848 3.655 0.197 - 3TET C64 111 3.960 3.659 0.408 - 3TET C65 112 4.409 4.034 -0.174 - 3TET C66 113 4.407 3.970 -0.300 - 3TET H39 114 4.092 3.862 -0.301 - 3TET H40 115 4.100 3.953 -0.065 - 3TET H41 116 4.237 3.991 0.371 - 3TET H42 117 4.452 4.266 0.587 - 3TET H43 118 4.407 4.399 0.481 - 3TET H44 119 4.518 4.266 0.428 - 3TET H45 120 4.380 4.364 0.204 - 3TET H46 121 4.376 4.265 -0.016 - 3TET H47 122 4.415 3.799 0.026 - 3TET H48 123 4.353 3.544 0.020 - 3TET H49 124 4.142 3.475 0.127 - 3TET H50 125 4.056 3.877 0.242 - 3TET H51 126 3.966 3.501 0.271 - 3TET H52 127 3.820 3.752 0.212 - 3TET H53 128 3.882 3.612 0.468 - 3TET H54 129 3.949 3.767 0.409 - 3TET H55 130 4.052 3.640 0.462 - 3TET H56 131 4.499 4.089 -0.150 - 3TET H57 132 4.499 3.972 -0.357 - 4TET C67 133 3.808 3.609 0.076 - 4TET O7 134 3.820 3.486 0.053 - 4TET C68 135 3.752 3.702 -0.030 - 4TET C69 136 3.637 3.663 -0.099 - 4TET C70 137 3.568 3.751 -0.188 - 4TET C71 138 3.615 3.883 -0.203 - 4TET C72 139 3.536 3.971 -0.286 - 4TET C73 140 3.497 4.104 -0.246 - 4TET C74 141 3.413 4.171 -0.337 - 4TET C75 142 3.377 4.121 -0.464 - 4TET O8 143 3.297 4.194 -0.546 - 4TET C76 144 3.220 4.133 -0.648 - 4TET C77 145 3.422 3.997 -0.497 - 4TET C78 146 3.500 3.920 -0.407 - 4TET C79 147 3.530 4.176 -0.124 - 4TET C80 148 3.596 4.300 -0.129 - 4TET C81 149 3.639 4.365 -0.009 - 4TET C82 150 3.605 4.302 0.121 - 4TET C83 151 3.533 4.186 0.119 - 4TET C84 152 3.505 4.121 0.002 - 4TET C85 153 3.501 4.117 0.258 - 4TET N4 154 3.600 4.012 0.268 - 4TET C86 155 3.354 4.071 0.262 - 4TET C87 156 3.734 3.922 -0.142 - 4TET C88 157 3.793 3.835 -0.051 - 4TET H58 158 3.601 3.562 -0.087 - 4TET H59 159 3.481 3.712 -0.240 - 4TET H60 160 3.390 4.272 -0.306 - 4TET H61 161 3.287 4.112 -0.732 - 4TET H62 162 3.135 4.187 -0.690 - 4TET H63 163 3.188 4.036 -0.608 - 4TET H64 164 3.397 3.959 -0.595 - 4TET H65 165 3.542 3.825 -0.442 - 4TET H66 166 3.620 4.350 -0.221 - 4TET H67 167 3.702 4.453 -0.011 - 4TET H68 168 3.622 4.353 0.216 - 4TET H69 169 3.450 4.028 0.005 - 4TET H70 170 3.516 4.193 0.335 - 4TET H71 171 3.604 3.948 0.189 - 4TET H72 172 3.339 4.023 0.360 - 4TET H73 173 3.333 4.001 0.182 - 4TET H74 174 3.289 4.160 0.264 - 4TET H75 175 3.763 4.026 -0.156 - 4TET H76 176 3.879 3.873 0.004 - 5CAP C89 177 3.742 2.847 0.882 - 5CAP O9 178 3.775 2.877 0.747 - 5CAP H77 179 3.634 2.844 0.895 - 5CAP H78 180 3.772 2.934 0.942 - 5CAP H79 181 3.792 2.760 0.925 - 6CAP C90 182 3.952 4.213 0.291 - 6CAP C91 183 3.874 4.189 0.425 - 6CAP C92 184 3.856 4.328 0.487 - 6CAP C93 185 3.947 4.097 0.523 - 6CAP O10 186 3.739 4.139 0.401 - 6CAP C94 187 3.725 4.043 0.313 - 6CAP O11 188 3.807 3.960 0.286 - 6CAP H80 189 3.993 4.120 0.251 - 6CAP H81 190 4.038 4.281 0.304 - 6CAP H82 191 3.881 4.257 0.220 - 6CAP H83 192 3.801 4.335 0.580 - 6CAP H84 193 3.811 4.389 0.407 - 6CAP H85 194 3.957 4.368 0.501 - 6CAP H86 195 3.886 4.080 0.612 - 6CAP H87 196 3.960 3.997 0.479 - 6CAP H88 197 4.050 4.127 0.546 - 4.34790 4.34790 4.34790 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 278000.0 - 197 - 1TET C1 1 4.263 2.692 -0.204 - 1TET O1 2 4.347 2.602 -0.206 - 1TET C2 3 4.261 2.792 -0.098 - 1TET C3 4 4.161 2.893 -0.094 - 1TET C4 5 4.153 2.974 0.011 - 1TET C5 6 4.241 2.967 0.123 - 1TET C6 7 4.224 3.053 0.236 - 1TET C7 8 4.103 3.080 0.304 - 1TET C8 9 4.099 3.162 0.417 - 1TET C9 10 4.221 3.207 0.474 - 1TET O2 11 4.231 3.290 0.583 - 1TET C10 12 4.111 3.319 0.657 - 1TET C11 13 4.345 3.179 0.405 - 1TET C12 14 4.346 3.103 0.291 - 1TET C13 15 3.972 3.029 0.256 - 1TET C14 16 3.955 2.888 0.233 - 1TET C15 17 3.837 2.833 0.187 - 1TET C16 18 3.725 2.918 0.175 - 1TET C17 19 3.734 3.054 0.195 - 1TET C18 20 3.861 3.112 0.230 - 1TET C19 21 3.613 3.145 0.177 - 1TET N1 22 3.632 3.246 0.076 - 1TET C20 23 3.580 3.214 0.304 - 1TET C21 24 4.349 2.871 0.116 - 1TET C22 25 4.351 2.785 0.007 - 1TET H1 26 4.085 2.914 -0.168 - 1TET H2 27 4.078 3.053 0.007 - 1TET H3 28 4.003 3.193 0.457 - 1TET H4 29 4.068 3.227 0.695 - 1TET H5 30 4.036 3.377 0.602 - 1TET H6 31 4.136 3.373 0.749 - 1TET H7 32 4.438 3.216 0.445 - 1TET H8 33 4.444 3.086 0.247 - 1TET H9 34 4.039 2.819 0.238 - 1TET H10 35 3.842 2.725 0.174 - 1TET H11 36 3.628 2.887 0.138 - 1TET H12 37 3.872 3.219 0.247 - 1TET H13 38 3.526 3.084 0.150 - 1TET H14 39 3.713 3.305 0.088 - 1TET H15 40 3.492 3.276 0.288 - 1TET H16 41 3.664 3.279 0.332 - 1TET H17 42 3.558 3.136 0.377 - 1TET H18 43 4.418 2.851 0.196 - 1TET H19 44 4.427 2.708 0.010 - 2TET C23 45 3.551 3.269 -0.042 - 2TET O3 46 3.444 3.211 -0.057 - 2TET C24 47 3.588 3.365 -0.150 - 2TET C25 48 3.713 3.419 -0.155 - 2TET C26 49 3.746 3.509 -0.265 - 2TET C27 50 3.654 3.536 -0.363 - 2TET C28 51 3.674 3.629 -0.474 - 2TET C29 52 3.783 3.638 -0.567 - 2TET C30 53 3.795 3.745 -0.654 - 2TET C31 54 3.695 3.844 -0.660 - 2TET O4 55 3.703 3.956 -0.739 - 2TET C32 56 3.748 3.932 -0.873 - 2TET C33 57 3.597 3.847 -0.557 - 2TET C34 58 3.586 3.733 -0.474 - 2TET C35 59 3.896 3.547 -0.576 - 2TET C36 60 3.875 3.406 -0.558 - 2TET C37 61 3.985 3.315 -0.562 - 2TET C38 62 4.118 3.373 -0.579 - 2TET C39 63 4.136 3.510 -0.590 - 2TET C40 64 4.029 3.602 -0.585 - 2TET C41 65 4.279 3.559 -0.597 - 2TET N2 66 4.311 3.658 -0.486 - 2TET C42 67 4.304 3.630 -0.735 - 2TET C43 68 3.529 3.476 -0.357 - 2TET C44 69 3.496 3.390 -0.254 - 2TET H20 70 3.797 3.404 -0.088 - 2TET H21 71 3.843 3.557 -0.273 - 2TET H22 72 3.879 3.745 -0.723 - 2TET H23 73 3.702 3.842 -0.917 - 2TET H24 74 3.857 3.938 -0.876 - 2TET H25 75 3.707 4.015 -0.931 - 2TET H26 76 3.533 3.933 -0.541 - 2TET H27 77 3.495 3.745 -0.415 - 2TET H28 78 3.779 3.361 -0.536 - 2TET H29 79 3.963 3.210 -0.545 - 2TET H30 80 4.198 3.300 -0.589 - 2TET H31 81 4.045 3.710 -0.581 - 2TET H32 82 4.350 3.477 -0.581 - 2TET H33 83 4.237 3.724 -0.462 - 2TET H34 84 4.395 3.688 -0.738 - 2TET H35 85 4.221 3.694 -0.769 - 2TET H36 86 4.318 3.553 -0.813 - 2TET H37 87 3.457 3.504 -0.433 - 2TET H38 88 3.405 3.330 -0.255 - 3TET C45 89 4.410 3.645 -0.392 - 3TET O5 90 4.502 3.566 -0.413 - 3TET C46 91 4.401 3.713 -0.259 - 3TET C47 92 4.277 3.765 -0.216 - 3TET C48 93 4.276 3.845 -0.096 - 3TET C49 94 4.398 3.861 -0.022 - 3TET C50 95 4.390 3.946 0.095 - 3TET C51 96 4.333 3.902 0.215 - 3TET C52 97 4.332 3.989 0.325 - 3TET C53 98 4.381 4.121 0.322 - 3TET O6 99 4.366 4.209 0.425 - 3TET C54 100 4.288 4.174 0.538 - 3TET C55 101 4.436 4.157 0.199 - 3TET C56 102 4.445 4.071 0.090 - 3TET C57 103 4.274 3.765 0.236 - 3TET C58 104 4.358 3.646 0.216 - 3TET C59 105 4.316 3.519 0.251 - 3TET C60 106 4.186 3.512 0.297 - 3TET C61 107 4.100 3.619 0.313 - 3TET C62 108 4.144 3.744 0.273 - 3TET C63 109 3.957 3.592 0.365 - 3TET N3 110 3.859 3.662 0.274 - 3TET C64 111 3.939 3.657 0.499 - 3TET C65 112 4.517 3.816 -0.072 - 3TET C66 113 4.522 3.736 -0.186 - 3TET H39 114 4.192 3.759 -0.282 - 3TET H40 115 4.188 3.891 -0.054 - 3TET H41 116 4.286 3.943 0.412 - 3TET H42 117 4.194 4.128 0.507 - 3TET H43 118 4.279 4.266 0.596 - 3TET H44 119 4.338 4.094 0.594 - 3TET H45 120 4.471 4.259 0.186 - 3TET H46 121 4.490 4.101 -0.004 - 3TET H47 122 4.463 3.660 0.192 - 3TET H48 123 4.373 3.428 0.242 - 3TET H49 124 4.148 3.414 0.324 - 3TET H50 125 4.074 3.827 0.283 - 3TET H51 126 3.934 3.486 0.368 - 3TET H52 127 3.831 3.755 0.306 - 3TET H53 128 3.838 3.632 0.532 - 3TET H54 129 3.959 3.765 0.496 - 3TET H55 130 4.008 3.610 0.571 - 3TET H56 131 4.610 3.837 -0.019 - 3TET H57 132 4.612 3.694 -0.229 - 4TET C67 133 3.776 3.587 0.195 - 4TET O7 134 3.781 3.466 0.199 - 4TET C68 135 3.666 3.648 0.120 - 4TET C69 136 3.529 3.616 0.143 - 4TET C70 137 3.426 3.673 0.061 - 4TET C71 138 3.469 3.763 -0.041 - 4TET C72 139 3.360 3.819 -0.122 - 4TET C73 140 3.343 3.960 -0.153 - 4TET C74 141 3.233 3.996 -0.237 - 4TET C75 142 3.155 3.896 -0.296 - 4TET O8 143 3.039 3.939 -0.359 - 4TET C76 144 2.925 3.854 -0.342 - 4TET C77 145 3.179 3.762 -0.272 - 4TET C78 146 3.281 3.727 -0.187 - 4TET C79 147 3.411 4.071 -0.090 - 4TET C80 148 3.455 4.183 -0.170 - 4TET C81 149 3.512 4.299 -0.109 - 4TET C82 150 3.532 4.299 0.033 - 4TET C83 151 3.494 4.187 0.107 - 4TET C84 152 3.434 4.070 0.047 - 4TET C85 153 3.528 4.188 0.253 - 4TET N4 154 3.613 4.071 0.286 - 4TET C86 155 3.395 4.169 0.344 - 4TET C87 156 3.600 3.798 -0.058 - 4TET C88 157 3.696 3.744 0.023 - 4TET H58 158 3.514 3.539 0.218 - 4TET H59 159 3.321 3.644 0.071 - 4TET H60 160 3.215 4.102 -0.245 - 4TET H61 161 2.898 3.833 -0.238 - 4TET H62 162 2.939 3.758 -0.392 - 4TET H63 163 2.839 3.903 -0.388 - 4TET H64 164 3.127 3.688 -0.333 - 4TET H65 165 3.301 3.621 -0.178 - 4TET H66 166 3.429 4.167 -0.275 - 4TET H67 167 3.539 4.384 -0.172 - 4TET H68 168 3.584 4.381 0.081 - 4TET H69 169 3.402 3.991 0.115 - 4TET H70 170 3.576 4.281 0.283 - 4TET H71 171 3.570 3.990 0.330 - 4TET H72 172 3.366 4.067 0.374 - 4TET H73 173 3.313 4.217 0.288 - 4TET H74 174 3.412 4.226 0.437 - 4TET H75 175 3.619 3.866 -0.140 - 4TET H76 176 3.802 3.761 0.001 - 5CAP C89 177 4.141 2.582 -0.378 - 5CAP O9 178 4.156 2.698 -0.293 - 5CAP H77 179 4.238 2.549 -0.417 - 5CAP H78 180 4.074 2.599 -0.464 - 5CAP H79 181 4.098 2.501 -0.319 - 6CAP C90 182 4.048 4.156 0.271 - 6CAP C91 183 3.951 4.160 0.155 - 6CAP C92 184 3.966 4.048 0.051 - 6CAP C93 185 3.981 4.294 0.090 - 6CAP O10 186 3.812 4.168 0.202 - 6CAP C94 187 3.749 4.061 0.256 - 6CAP O11 188 3.796 3.946 0.277 - 6CAP H80 189 4.146 4.184 0.229 - 6CAP H81 190 4.061 4.058 0.317 - 6CAP H82 191 4.026 4.229 0.350 - 6CAP H83 192 3.884 4.054 -0.020 - 6CAP H84 193 3.966 3.949 0.099 - 6CAP H85 194 4.063 4.053 0.000 - 6CAP H86 195 3.921 4.310 -0.000 - 6CAP H87 196 3.951 4.373 0.160 - 6CAP H88 197 4.085 4.306 0.057 - 4.36355 4.36355 4.36355 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282000.0 - 197 - 1TET C1 1 3.753 2.793 0.667 - 1TET O1 2 3.664 2.708 0.680 - 1TET C2 3 3.844 2.774 0.555 - 1TET C3 4 3.945 2.868 0.529 - 1TET C4 5 4.046 2.849 0.431 - 1TET C5 6 4.053 2.726 0.359 - 1TET C6 7 4.158 2.712 0.253 - 1TET C7 8 4.205 2.812 0.163 - 1TET C8 9 4.304 2.778 0.068 - 1TET C9 10 4.358 2.646 0.064 - 1TET O2 11 4.450 2.624 -0.034 - 1TET C10 12 4.464 2.490 -0.087 - 1TET C11 13 4.312 2.554 0.153 - 1TET C12 14 4.217 2.583 0.254 - 1TET C13 15 4.149 2.949 0.148 - 1TET C14 16 4.240 3.058 0.152 - 1TET C15 17 4.195 3.190 0.150 - 1TET C16 18 4.054 3.218 0.138 - 1TET C17 19 3.963 3.111 0.140 - 1TET C18 20 4.009 2.976 0.139 - 1TET C19 21 3.818 3.129 0.130 - 1TET N1 22 3.789 3.198 0.010 - 1TET C20 23 3.761 3.190 0.254 - 1TET C21 24 3.943 2.636 0.375 - 1TET C22 25 3.844 2.655 0.477 - 1TET H1 26 3.938 2.966 0.577 - 1TET H2 27 4.119 2.925 0.406 - 1TET H3 28 4.329 2.843 -0.015 - 1TET H4 29 4.537 2.431 -0.031 - 1TET H5 30 4.502 2.491 -0.190 - 1TET H6 31 4.370 2.435 -0.087 - 1TET H7 32 4.350 2.452 0.160 - 1TET H8 33 4.190 2.503 0.322 - 1TET H9 34 4.347 3.034 0.151 - 1TET H10 35 4.269 3.268 0.155 - 1TET H11 36 4.031 3.323 0.139 - 1TET H12 37 3.945 2.887 0.151 - 1TET H13 38 3.778 3.027 0.120 - 1TET H14 39 3.824 3.292 -0.003 - 1TET H15 40 3.788 3.124 0.338 - 1TET H16 41 3.652 3.191 0.244 - 1TET H17 42 3.801 3.290 0.275 - 1TET H18 43 3.944 2.545 0.317 - 1TET H19 44 3.764 2.581 0.484 - 2TET C23 45 3.697 3.150 -0.087 - 2TET O3 46 3.628 3.049 -0.069 - 2TET C24 47 3.670 3.229 -0.212 - 2TET C25 48 3.735 3.354 -0.237 - 2TET C26 49 3.710 3.426 -0.357 - 2TET C27 50 3.632 3.372 -0.455 - 2TET C28 51 3.615 3.434 -0.589 - 2TET C29 52 3.720 3.481 -0.670 - 2TET C30 53 3.687 3.550 -0.791 - 2TET C31 54 3.554 3.565 -0.831 - 2TET O4 55 3.531 3.645 -0.937 - 2TET C32 56 3.408 3.717 -0.971 - 2TET C33 57 3.454 3.518 -0.749 - 2TET C34 58 3.479 3.447 -0.637 - 2TET C35 59 3.862 3.481 -0.631 - 2TET C36 60 3.936 3.372 -0.577 - 2TET C37 61 4.079 3.383 -0.547 - 2TET C38 62 4.147 3.499 -0.570 - 2TET C39 63 4.077 3.612 -0.624 - 2TET C40 64 3.934 3.600 -0.647 - 2TET C41 65 4.155 3.741 -0.654 - 2TET N2 66 4.172 3.800 -0.522 - 2TET C42 67 4.083 3.844 -0.751 - 2TET C43 68 3.563 3.252 -0.431 - 2TET C44 69 3.581 3.184 -0.308 - 2TET H20 70 3.797 3.400 -0.159 - 2TET H21 71 3.757 3.520 -0.384 - 2TET H22 72 3.771 3.590 -0.847 - 2TET H23 73 3.329 3.642 -0.983 - 2TET H24 74 3.420 3.778 -1.060 - 2TET H25 75 3.381 3.779 -0.884 - 2TET H26 76 3.352 3.528 -0.784 - 2TET H27 77 3.398 3.409 -0.577 - 2TET H28 78 3.883 3.284 -0.543 - 2TET H29 79 4.134 3.296 -0.510 - 2TET H30 80 4.253 3.505 -0.549 - 2TET H31 81 3.881 3.691 -0.672 - 2TET H32 82 4.249 3.710 -0.700 - 2TET H33 83 4.137 3.746 -0.442 - 2TET H34 84 4.074 3.797 -0.849 - 2TET H35 85 4.158 3.919 -0.778 - 2TET H36 86 3.994 3.899 -0.719 - 2TET H37 87 3.497 3.204 -0.503 - 2TET H38 88 3.522 3.093 -0.289 - 3TET C45 89 4.271 3.897 -0.490 - 3TET O5 90 4.335 3.952 -0.579 - 3TET C46 91 4.284 3.933 -0.344 - 3TET C47 92 4.407 3.980 -0.295 - 3TET C48 93 4.420 4.018 -0.158 - 3TET C49 94 4.312 4.014 -0.073 - 3TET C50 95 4.328 4.079 0.063 - 3TET C51 96 4.293 4.012 0.181 - 3TET C52 97 4.311 4.080 0.306 - 3TET C53 98 4.350 4.215 0.308 - 3TET O6 99 4.352 4.276 0.432 - 3TET C54 100 4.447 4.379 0.444 - 3TET C55 101 4.378 4.280 0.194 - 3TET C56 102 4.368 4.213 0.071 - 3TET C57 103 4.260 3.863 0.179 - 3TET C58 104 4.360 3.774 0.124 - 3TET C59 105 4.334 3.636 0.126 - 3TET C60 106 4.213 3.592 0.177 - 3TET C61 107 4.116 3.680 0.234 - 3TET C62 108 4.137 3.814 0.227 - 3TET C63 109 3.991 3.624 0.289 - 3TET N3 110 3.882 3.670 0.206 - 3TET C64 111 3.986 3.648 0.438 - 3TET C65 112 4.194 3.966 -0.121 - 3TET C66 113 4.177 3.932 -0.256 - 3TET H39 114 4.493 3.997 -0.359 - 3TET H40 115 4.512 4.068 -0.128 - 3TET H41 116 4.287 4.026 0.397 - 3TET H42 117 4.459 4.419 0.545 - 3TET H43 118 4.433 4.465 0.380 - 3TET H44 119 4.546 4.338 0.417 - 3TET H45 120 4.404 4.386 0.189 - 3TET H46 121 4.388 4.275 -0.017 - 3TET H47 122 4.450 3.816 0.083 - 3TET H48 123 4.411 3.565 0.098 - 3TET H49 124 4.192 3.485 0.187 - 3TET H50 125 4.055 3.881 0.252 - 3TET H51 126 3.994 3.517 0.266 - 3TET H52 127 3.866 3.770 0.219 - 3TET H53 128 3.887 3.623 0.477 - 3TET H54 129 4.008 3.751 0.465 - 3TET H55 130 4.057 3.577 0.483 - 3TET H56 131 4.109 3.973 -0.054 - 3TET H57 132 4.078 3.909 -0.293 - 4TET C67 133 3.826 3.613 0.091 - 4TET O7 134 3.829 3.492 0.072 - 4TET C68 135 3.764 3.705 -0.001 - 4TET C69 136 3.656 3.658 -0.077 - 4TET C70 137 3.582 3.746 -0.150 - 4TET C71 138 3.612 3.880 -0.163 - 4TET C72 139 3.521 3.962 -0.249 - 4TET C73 140 3.474 4.091 -0.210 - 4TET C74 141 3.395 4.158 -0.299 - 4TET C75 142 3.352 4.109 -0.418 - 4TET O8 143 3.265 4.186 -0.495 - 4TET C76 144 3.243 4.143 -0.635 - 4TET C77 145 3.395 3.980 -0.460 - 4TET C78 146 3.476 3.907 -0.375 - 4TET C79 147 3.509 4.161 -0.080 - 4TET C80 148 3.555 4.294 -0.085 - 4TET C81 149 3.590 4.356 0.030 - 4TET C82 150 3.573 4.302 0.151 - 4TET C83 151 3.519 4.173 0.169 - 4TET C84 152 3.488 4.106 0.046 - 4TET C85 153 3.514 4.099 0.307 - 4TET N4 154 3.618 4.003 0.299 - 4TET C86 155 3.386 4.026 0.334 - 4TET C87 156 3.730 3.927 -0.097 - 4TET C88 157 3.797 3.841 -0.012 - 4TET H58 158 3.622 3.555 -0.069 - 4TET H59 159 3.493 3.698 -0.190 - 4TET H60 160 3.355 4.257 -0.275 - 4TET H61 161 3.199 4.217 -0.700 - 4TET H62 162 3.168 4.063 -0.640 - 4TET H63 163 3.340 4.115 -0.679 - 4TET H64 164 3.363 3.928 -0.549 - 4TET H65 165 3.518 3.817 -0.419 - 4TET H66 166 3.555 4.359 -0.172 - 4TET H67 167 3.628 4.459 0.021 - 4TET H68 168 3.623 4.347 0.235 - 4TET H69 169 3.440 4.009 0.051 - 4TET H70 170 3.526 4.174 0.387 - 4TET H71 171 3.621 3.935 0.225 - 4TET H72 172 3.302 4.094 0.340 - 4TET H73 173 3.401 3.960 0.421 - 4TET H74 174 3.357 3.964 0.249 - 4TET H75 175 3.749 4.035 -0.102 - 4TET H76 176 3.881 3.877 0.045 - 5CAP C89 177 3.649 2.908 0.838 - 5CAP O9 178 3.764 2.901 0.744 - 5CAP H77 179 3.655 3.003 0.893 - 5CAP H78 180 3.647 2.830 0.913 - 5CAP H79 181 3.562 2.915 0.771 - 6CAP C90 182 3.868 4.353 0.445 - 6CAP C91 183 3.902 4.210 0.403 - 6CAP C92 184 3.974 4.137 0.510 - 6CAP C93 185 3.991 4.212 0.275 - 6CAP O10 186 3.774 4.159 0.374 - 6CAP C94 187 3.748 4.037 0.328 - 6CAP O11 188 3.824 3.945 0.307 - 6CAP H80 189 3.815 4.407 0.367 - 6CAP H81 190 3.954 4.413 0.476 - 6CAP H82 191 3.805 4.345 0.535 - 6CAP H83 192 3.980 4.030 0.489 - 6CAP H84 193 3.918 4.141 0.602 - 6CAP H85 194 4.074 4.177 0.529 - 6CAP H86 195 3.936 4.257 0.192 - 6CAP H87 196 4.087 4.260 0.294 - 6CAP H88 197 4.015 4.108 0.247 - 4.35727 4.35727 4.35727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 284000.0 - 197 - 1TET C1 1 3.848 2.679 0.655 - 1TET O1 2 3.751 2.600 0.658 - 1TET C2 3 3.927 2.692 0.530 - 1TET C3 4 3.907 2.605 0.422 - 1TET C4 5 3.982 2.611 0.307 - 1TET C5 6 4.076 2.719 0.295 - 1TET C6 7 4.158 2.734 0.168 - 1TET C7 8 4.181 2.863 0.108 - 1TET C8 9 4.262 2.869 -0.005 - 1TET C9 10 4.324 2.758 -0.058 - 1TET O2 11 4.412 2.788 -0.162 - 1TET C10 12 4.496 2.690 -0.201 - 1TET C11 13 4.300 2.631 0.003 - 1TET C12 14 4.215 2.621 0.112 - 1TET C13 15 4.124 2.987 0.167 - 1TET C14 16 4.204 3.087 0.211 - 1TET C15 17 4.153 3.201 0.277 - 1TET C16 18 4.016 3.227 0.270 - 1TET C17 19 3.931 3.132 0.206 - 1TET C18 20 3.987 3.015 0.157 - 1TET C19 21 3.784 3.150 0.191 - 1TET N1 22 3.758 3.226 0.068 - 1TET C20 23 3.708 3.218 0.309 - 1TET C21 24 4.109 2.799 0.405 - 1TET C22 25 4.034 2.785 0.523 - 1TET H1 26 3.834 2.525 0.425 - 1TET H2 27 3.963 2.535 0.231 - 1TET H3 28 4.283 2.966 -0.049 - 1TET H4 29 4.541 2.719 -0.297 - 1TET H5 30 4.450 2.592 -0.224 - 1TET H6 31 4.569 2.671 -0.122 - 1TET H7 32 4.341 2.536 -0.030 - 1TET H8 33 4.192 2.521 0.148 - 1TET H9 34 4.312 3.085 0.205 - 1TET H10 35 4.222 3.272 0.322 - 1TET H11 36 3.985 3.321 0.315 - 1TET H12 37 3.919 2.943 0.113 - 1TET H13 38 3.734 3.053 0.180 - 1TET H14 39 3.795 3.321 0.064 - 1TET H15 40 3.739 3.321 0.329 - 1TET H16 41 3.723 3.151 0.394 - 1TET H17 42 3.601 3.225 0.288 - 1TET H18 43 4.190 2.871 0.403 - 1TET H19 44 4.059 2.835 0.616 - 2TET C23 45 3.664 3.197 -0.031 - 2TET O3 46 3.600 3.095 -0.013 - 2TET C24 47 3.637 3.280 -0.148 - 2TET C25 48 3.537 3.239 -0.241 - 2TET C26 49 3.524 3.318 -0.355 - 2TET C27 50 3.600 3.430 -0.384 - 2TET C28 51 3.581 3.497 -0.517 - 2TET C29 52 3.694 3.518 -0.603 - 2TET C30 53 3.672 3.587 -0.726 - 2TET C31 54 3.545 3.618 -0.774 - 2TET O4 55 3.516 3.667 -0.900 - 2TET C32 56 3.627 3.690 -0.994 - 2TET C33 57 3.434 3.597 -0.691 - 2TET C34 58 3.451 3.532 -0.562 - 2TET C35 59 3.832 3.483 -0.578 - 2TET C36 60 3.876 3.349 -0.544 - 2TET C37 61 4.007 3.310 -0.538 - 2TET C38 62 4.101 3.410 -0.561 - 2TET C39 63 4.070 3.541 -0.579 - 2TET C40 64 3.933 3.580 -0.588 - 2TET C41 65 4.182 3.645 -0.595 - 2TET N2 66 4.196 3.731 -0.474 - 2TET C42 67 4.161 3.724 -0.721 - 2TET C43 68 3.698 3.466 -0.298 - 2TET C44 69 3.721 3.388 -0.180 - 2TET H20 70 3.475 3.152 -0.223 - 2TET H21 71 3.451 3.281 -0.426 - 2TET H22 72 3.757 3.605 -0.791 - 2TET H23 73 3.581 3.728 -1.086 - 2TET H24 74 3.680 3.596 -1.009 - 2TET H25 75 3.690 3.769 -0.954 - 2TET H26 76 3.336 3.627 -0.727 - 2TET H27 77 3.362 3.510 -0.505 - 2TET H28 78 3.798 3.281 -0.511 - 2TET H29 79 4.027 3.207 -0.511 - 2TET H30 80 4.205 3.382 -0.569 - 2TET H31 81 3.911 3.686 -0.600 - 2TET H32 82 4.274 3.592 -0.621 - 2TET H33 83 4.116 3.737 -0.412 - 2TET H34 84 4.084 3.801 -0.712 - 2TET H35 85 4.126 3.660 -0.802 - 2TET H36 86 4.259 3.758 -0.756 - 2TET H37 87 3.758 3.556 -0.316 - 2TET H38 88 3.803 3.412 -0.114 - 3TET C45 89 4.300 3.811 -0.447 - 3TET O5 90 4.397 3.797 -0.513 - 3TET C46 91 4.303 3.882 -0.316 - 3TET C47 92 4.192 3.880 -0.228 - 3TET C48 93 4.196 3.940 -0.102 - 3TET C49 94 4.310 4.002 -0.058 - 3TET C50 95 4.322 4.058 0.078 - 3TET C51 96 4.290 3.986 0.191 - 3TET C52 97 4.302 4.042 0.319 - 3TET C53 98 4.342 4.175 0.338 - 3TET O6 99 4.358 4.217 0.464 - 3TET C54 100 4.444 4.333 0.490 - 3TET C55 101 4.365 4.249 0.221 - 3TET C56 102 4.359 4.189 0.093 - 3TET C57 103 4.264 3.843 0.189 - 3TET C58 104 4.353 3.748 0.140 - 3TET C59 105 4.314 3.612 0.140 - 3TET C60 106 4.194 3.576 0.207 - 3TET C61 107 4.110 3.673 0.260 - 3TET C62 108 4.147 3.808 0.251 - 3TET C63 109 3.979 3.636 0.320 - 3TET N3 110 3.878 3.694 0.236 - 3TET C64 111 3.955 3.694 0.458 - 3TET C65 112 4.424 4.008 -0.141 - 3TET C66 113 4.420 3.948 -0.272 - 3TET H39 114 4.104 3.824 -0.258 - 3TET H40 115 4.112 3.940 -0.034 - 3TET H41 116 4.279 3.983 0.407 - 3TET H42 117 4.533 4.319 0.427 - 3TET H43 118 4.481 4.333 0.594 - 3TET H44 119 4.390 4.425 0.465 - 3TET H45 120 4.386 4.355 0.228 - 3TET H46 121 4.372 4.245 0.002 - 3TET H47 122 4.453 3.777 0.107 - 3TET H48 123 4.384 3.538 0.101 - 3TET H49 124 4.168 3.471 0.203 - 3TET H50 125 4.087 3.891 0.287 - 3TET H51 126 3.968 3.528 0.330 - 3TET H52 127 3.856 3.792 0.252 - 3TET H53 128 4.033 3.669 0.531 - 3TET H54 129 3.861 3.653 0.495 - 3TET H55 130 3.948 3.803 0.451 - 3TET H56 131 4.515 4.052 -0.104 - 3TET H57 132 4.505 3.958 -0.339 - 4TET C67 133 3.817 3.631 0.132 - 4TET O7 134 3.821 3.508 0.132 - 4TET C68 135 3.742 3.708 0.029 - 4TET C69 136 3.617 3.653 -0.016 - 4TET C70 137 3.542 3.728 -0.112 - 4TET C71 138 3.585 3.851 -0.167 - 4TET C72 139 3.491 3.918 -0.266 - 4TET C73 140 3.450 4.054 -0.254 - 4TET C74 141 3.375 4.104 -0.362 - 4TET C75 142 3.327 4.019 -0.472 - 4TET O8 143 3.235 4.067 -0.566 - 4TET C76 144 3.174 4.192 -0.534 - 4TET C77 145 3.371 3.894 -0.476 - 4TET C78 146 3.451 3.844 -0.372 - 4TET C79 147 3.493 4.149 -0.153 - 4TET C80 148 3.563 4.264 -0.190 - 4TET C81 149 3.611 4.346 -0.091 - 4TET C82 150 3.574 4.330 0.048 - 4TET C83 151 3.509 4.208 0.079 - 4TET C84 152 3.476 4.117 -0.018 - 4TET C85 153 3.493 4.178 0.226 - 4TET N4 154 3.582 4.065 0.259 - 4TET C86 155 3.345 4.143 0.257 - 4TET C87 156 3.709 3.905 -0.121 - 4TET C88 157 3.778 3.831 -0.019 - 4TET H58 158 3.600 3.553 0.025 - 4TET H59 159 3.453 3.688 -0.159 - 4TET H60 160 3.355 4.210 -0.362 - 4TET H61 161 3.100 4.217 -0.612 - 4TET H62 162 3.249 4.272 -0.534 - 4TET H63 163 3.127 4.184 -0.436 - 4TET H64 164 3.348 3.823 -0.553 - 4TET H65 165 3.490 3.742 -0.379 - 4TET H66 166 3.580 4.300 -0.291 - 4TET H67 167 3.678 4.429 -0.110 - 4TET H68 168 3.619 4.403 0.115 - 4TET H69 169 3.430 4.023 0.011 - 4TET H70 170 3.514 4.266 0.287 - 4TET H71 171 3.567 3.975 0.214 - 4TET H72 172 3.290 4.233 0.232 - 4TET H73 173 3.332 4.138 0.365 - 4TET H74 174 3.308 4.056 0.200 - 4TET H75 175 3.740 3.990 -0.179 - 4TET H76 176 3.874 3.873 0.010 - 5CAP C89 177 3.794 2.766 0.861 - 5CAP O9 178 3.890 2.747 0.755 - 5CAP H77 179 3.821 2.859 0.912 - 5CAP H78 180 3.797 2.690 0.940 - 5CAP H79 181 3.690 2.773 0.826 - 6CAP C90 182 3.900 4.388 0.338 - 6CAP C91 183 3.898 4.237 0.318 - 6CAP C92 184 3.976 4.170 0.427 - 6CAP C93 185 3.968 4.202 0.185 - 6CAP O10 186 3.751 4.201 0.318 - 6CAP C94 187 3.714 4.079 0.294 - 6CAP O11 188 3.781 3.979 0.307 - 6CAP H80 189 3.994 4.433 0.306 - 6CAP H81 190 3.869 4.402 0.442 - 6CAP H82 191 3.829 4.440 0.273 - 6CAP H83 192 4.082 4.198 0.434 - 6CAP H84 193 3.973 4.061 0.414 - 6CAP H85 194 3.933 4.201 0.523 - 6CAP H86 195 3.908 4.230 0.098 - 6CAP H87 196 4.060 4.259 0.171 - 6CAP H88 197 3.981 4.093 0.183 - 4.36140 4.36140 4.36140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 76000.0 - 197 - 1TET C1 1 4.547 3.273 0.121 - 1TET O1 2 4.638 3.295 0.199 - 1TET C2 3 4.466 3.150 0.130 - 1TET C3 4 4.508 3.037 0.209 - 1TET C4 5 4.437 2.918 0.210 - 1TET C5 6 4.320 2.907 0.136 - 1TET C6 7 4.236 2.786 0.153 - 1TET C7 8 4.102 2.795 0.190 - 1TET C8 9 4.029 2.671 0.211 - 1TET C9 10 4.089 2.546 0.198 - 1TET O2 11 4.010 2.440 0.225 - 1TET C10 12 4.077 2.312 0.257 - 1TET C11 13 4.230 2.542 0.163 - 1TET C12 14 4.298 2.662 0.145 - 1TET C13 15 4.028 2.924 0.220 - 1TET C14 16 4.075 3.020 0.313 - 1TET C15 17 3.997 3.131 0.342 - 1TET C16 18 3.867 3.146 0.294 - 1TET C17 19 3.817 3.056 0.192 - 1TET C18 20 3.904 2.945 0.162 - 1TET C19 21 3.675 3.056 0.128 - 1TET N1 22 3.663 3.138 0.013 - 1TET C20 23 3.573 3.091 0.231 - 1TET C21 24 4.278 3.009 0.054 - 1TET C22 25 4.347 3.130 0.049 - 1TET H1 26 4.593 3.041 0.275 - 1TET H2 27 4.454 2.836 0.277 - 1TET H3 28 3.929 2.679 0.251 - 1TET H4 29 4.167 2.334 0.315 - 1TET H5 30 4.108 2.255 0.169 - 1TET H6 31 4.011 2.248 0.314 - 1TET H7 32 4.279 2.450 0.133 - 1TET H8 33 4.402 2.655 0.118 - 1TET H9 34 4.168 3.012 0.369 - 1TET H10 35 4.043 3.213 0.397 - 1TET H11 36 3.804 3.232 0.318 - 1TET H12 37 3.869 2.872 0.090 - 1TET H13 38 3.653 2.956 0.089 - 1TET H14 39 3.728 3.216 -0.002 - 1TET H15 40 3.573 3.198 0.253 - 1TET H16 41 3.596 3.046 0.328 - 1TET H17 42 3.470 3.070 0.199 - 1TET H18 43 4.182 3.003 0.002 - 1TET H19 44 4.312 3.210 -0.018 - 2TET C23 45 3.570 3.121 -0.088 - 2TET O3 46 3.479 3.041 -0.068 - 2TET C24 47 3.570 3.215 -0.206 - 2TET C25 48 3.648 3.329 -0.209 - 2TET C26 49 3.633 3.418 -0.316 - 2TET C27 50 3.545 3.391 -0.422 - 2TET C28 51 3.540 3.494 -0.532 - 2TET C29 52 3.660 3.535 -0.595 - 2TET C30 53 3.643 3.611 -0.715 - 2TET C31 54 3.517 3.659 -0.757 - 2TET O4 55 3.495 3.737 -0.867 - 2TET C32 56 3.605 3.769 -0.953 - 2TET C33 57 3.407 3.622 -0.687 - 2TET C34 58 3.413 3.541 -0.574 - 2TET C35 59 3.799 3.495 -0.564 - 2TET C36 60 3.830 3.358 -0.545 - 2TET C37 61 3.967 3.321 -0.516 - 2TET C38 62 4.069 3.410 -0.520 - 2TET C39 63 4.043 3.538 -0.546 - 2TET C40 64 3.912 3.580 -0.567 - 2TET C41 65 4.162 3.639 -0.544 - 2TET N2 66 4.166 3.703 -0.414 - 2TET C42 67 4.133 3.744 -0.649 - 2TET C43 68 3.451 3.286 -0.411 - 2TET C44 69 3.467 3.198 -0.304 - 2TET H20 70 3.728 3.350 -0.139 - 2TET H21 71 3.696 3.506 -0.313 - 2TET H22 72 3.735 3.645 -0.761 - 2TET H23 73 3.648 3.677 -0.992 - 2TET H24 74 3.673 3.829 -0.892 - 2TET H25 75 3.570 3.832 -1.035 - 2TET H26 76 3.310 3.658 -0.720 - 2TET H27 77 3.319 3.509 -0.530 - 2TET H28 78 3.764 3.274 -0.560 - 2TET H29 79 3.988 3.215 -0.510 - 2TET H30 80 4.174 3.383 -0.508 - 2TET H31 81 3.895 3.685 -0.592 - 2TET H32 82 4.254 3.584 -0.561 - 2TET H33 83 4.090 3.671 -0.354 - 2TET H34 84 4.119 3.699 -0.748 - 2TET H35 85 4.219 3.811 -0.658 - 2TET H36 86 4.045 3.803 -0.622 - 2TET H37 87 3.369 3.269 -0.481 - 2TET H38 88 3.405 3.109 -0.303 - 3TET C45 89 4.281 3.751 -0.359 - 3TET O5 90 4.385 3.757 -0.426 - 3TET C46 91 4.290 3.808 -0.223 - 3TET C47 92 4.170 3.827 -0.148 - 3TET C48 93 4.173 3.879 -0.016 - 3TET C49 94 4.292 3.922 0.043 - 3TET C50 95 4.285 3.987 0.173 - 3TET C51 96 4.245 3.915 0.287 - 3TET C52 97 4.230 3.977 0.412 - 3TET C53 98 4.251 4.113 0.427 - 3TET O6 99 4.225 4.152 0.550 - 3TET C54 100 4.223 4.290 0.588 - 3TET C55 101 4.300 4.193 0.310 - 3TET C56 102 4.315 4.121 0.193 - 3TET C57 103 4.215 3.769 0.275 - 3TET C58 104 4.306 3.675 0.256 - 3TET C59 105 4.270 3.540 0.256 - 3TET C60 106 4.135 3.499 0.282 - 3TET C61 107 4.048 3.599 0.289 - 3TET C62 108 4.084 3.731 0.301 - 3TET C63 109 3.906 3.574 0.310 - 3TET N3 110 3.819 3.643 0.220 - 3TET C64 111 3.860 3.609 0.452 - 3TET C65 112 4.411 3.908 -0.035 - 3TET C66 113 4.411 3.848 -0.163 - 3TET H39 114 4.084 3.781 -0.195 - 3TET H40 115 4.084 3.883 0.045 - 3TET H41 116 4.215 3.911 0.495 - 3TET H42 117 4.155 4.300 0.674 - 3TET H43 118 4.190 4.359 0.509 - 3TET H44 119 4.325 4.319 0.617 - 3TET H45 120 4.325 4.297 0.324 - 3TET H46 121 4.357 4.176 0.109 - 3TET H47 122 4.406 3.711 0.239 - 3TET H48 123 4.344 3.464 0.234 - 3TET H49 124 4.106 3.395 0.285 - 3TET H50 125 4.025 3.821 0.310 - 3TET H51 126 3.893 3.466 0.296 - 3TET H52 127 3.826 3.744 0.233 - 3TET H53 128 3.848 3.718 0.458 - 3TET H54 129 3.930 3.578 0.530 - 3TET H55 130 3.763 3.562 0.469 - 3TET H56 131 4.503 3.933 0.016 - 3TET H57 132 4.494 3.826 -0.229 - 4TET C67 133 3.758 3.592 0.111 - 4TET O7 134 3.752 3.467 0.104 - 4TET C68 135 3.707 3.684 0.007 - 4TET C69 136 3.605 3.640 -0.077 - 4TET C70 137 3.553 3.723 -0.168 - 4TET C71 138 3.602 3.851 -0.188 - 4TET C72 139 3.555 3.946 -0.289 - 4TET C73 140 3.521 4.080 -0.270 - 4TET C74 141 3.483 4.156 -0.378 - 4TET C75 142 3.472 4.107 -0.510 - 4TET O8 143 3.443 4.179 -0.627 - 4TET C76 144 3.423 4.322 -0.622 - 4TET C77 145 3.502 3.976 -0.526 - 4TET C78 146 3.543 3.890 -0.418 - 4TET C79 147 3.525 4.144 -0.139 - 4TET C80 148 3.566 4.274 -0.127 - 4TET C81 149 3.581 4.339 -0.006 - 4TET C82 150 3.546 4.272 0.112 - 4TET C83 151 3.498 4.138 0.106 - 4TET C84 152 3.490 4.076 -0.016 - 4TET C85 153 3.462 4.075 0.238 - 4TET N4 154 3.570 3.983 0.255 - 4TET C86 155 3.330 3.995 0.243 - 4TET C87 156 3.708 3.888 -0.100 - 4TET C88 157 3.761 3.805 -0.006 - 4TET H58 158 3.562 3.540 -0.067 - 4TET H59 159 3.478 3.686 -0.237 - 4TET H60 160 3.444 4.257 -0.363 - 4TET H61 161 3.385 4.365 -0.714 - 4TET H62 162 3.506 4.385 -0.588 - 4TET H63 163 3.335 4.345 -0.560 - 4TET H64 164 3.494 3.938 -0.627 - 4TET H65 165 3.568 3.786 -0.441 - 4TET H66 166 3.600 4.325 -0.216 - 4TET H67 167 3.616 4.443 0.002 - 4TET H68 168 3.544 4.329 0.205 - 4TET H69 169 3.453 3.975 -0.031 - 4TET H70 170 3.456 4.155 0.312 - 4TET H71 171 3.575 3.908 0.186 - 4TET H72 172 3.335 3.897 0.194 - 4TET H73 173 3.254 4.053 0.190 - 4TET H74 174 3.295 3.976 0.345 - 4TET H75 175 3.750 3.989 -0.107 - 4TET H76 176 3.846 3.840 0.052 - 5CAP C89 177 4.575 3.482 0.006 - 5CAP O9 178 4.522 3.350 0.008 - 5CAP H77 179 4.615 3.503 -0.094 - 5CAP H78 180 4.662 3.501 0.069 - 5CAP H79 181 4.499 3.554 0.036 - 6CAP C90 182 3.928 4.224 0.311 - 6CAP C91 183 3.822 4.194 0.418 - 6CAP C92 184 3.773 4.323 0.490 - 6CAP C93 185 3.880 4.105 0.534 - 6CAP O10 186 3.700 4.140 0.364 - 6CAP C94 187 3.690 4.020 0.304 - 6CAP O11 188 3.778 3.937 0.286 - 6CAP H80 189 3.894 4.285 0.228 - 6CAP H81 190 3.959 4.127 0.270 - 6CAP H82 191 4.011 4.270 0.365 - 6CAP H83 192 3.863 4.382 0.517 - 6CAP H84 193 3.717 4.302 0.581 - 6CAP H85 194 3.714 4.389 0.427 - 6CAP H86 195 3.948 4.162 0.599 - 6CAP H87 196 3.795 4.070 0.594 - 6CAP H88 197 3.926 4.016 0.489 - 4.35594 4.35594 4.35594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 86000.0 - 197 - 1TET C1 1 4.189 2.874 0.798 - 1TET O1 2 4.294 2.910 0.856 - 1TET C2 3 4.193 2.850 0.651 - 1TET C3 4 4.313 2.855 0.585 - 1TET C4 5 4.327 2.841 0.446 - 1TET C5 6 4.211 2.817 0.367 - 1TET C6 7 4.221 2.810 0.219 - 1TET C7 8 4.152 2.898 0.134 - 1TET C8 9 4.169 2.878 -0.006 - 1TET C9 10 4.249 2.772 -0.056 - 1TET O2 11 4.277 2.750 -0.190 - 1TET C10 12 4.165 2.747 -0.272 - 1TET C11 13 4.314 2.688 0.031 - 1TET C12 14 4.300 2.707 0.172 - 1TET C13 15 4.062 3.003 0.185 - 1TET C14 16 4.108 3.100 0.275 - 1TET C15 17 4.032 3.206 0.310 - 1TET C16 18 3.900 3.206 0.261 - 1TET C17 19 3.850 3.111 0.179 - 1TET C18 20 3.934 3.016 0.130 - 1TET C19 21 3.711 3.115 0.128 - 1TET N1 22 3.695 3.204 0.012 - 1TET C20 23 3.600 3.149 0.225 - 1TET C21 24 4.089 2.811 0.440 - 1TET C22 25 4.076 2.828 0.579 - 1TET H1 26 4.401 2.885 0.641 - 1TET H2 27 4.424 2.853 0.397 - 1TET H3 28 4.120 2.944 -0.077 - 1TET H4 29 4.088 2.688 -0.222 - 1TET H5 30 4.185 2.714 -0.374 - 1TET H6 31 4.127 2.850 -0.281 - 1TET H7 32 4.370 2.607 -0.015 - 1TET H8 33 4.344 2.631 0.236 - 1TET H9 34 4.209 3.089 0.312 - 1TET H10 35 4.075 3.282 0.376 - 1TET H11 36 3.839 3.289 0.297 - 1TET H12 37 3.913 2.942 0.052 - 1TET H13 38 3.692 3.009 0.108 - 1TET H14 39 3.711 3.301 0.036 - 1TET H15 40 3.501 3.154 0.177 - 1TET H16 41 3.619 3.250 0.264 - 1TET H17 42 3.597 3.077 0.306 - 1TET H18 43 3.997 2.797 0.383 - 1TET H19 44 3.979 2.820 0.625 - 2TET C23 45 3.608 3.175 -0.096 - 2TET O3 46 3.545 3.067 -0.100 - 2TET C24 47 3.606 3.258 -0.218 - 2TET C25 48 3.692 3.368 -0.236 - 2TET C26 49 3.692 3.445 -0.354 - 2TET C27 50 3.605 3.409 -0.457 - 2TET C28 51 3.604 3.479 -0.585 - 2TET C29 52 3.724 3.525 -0.653 - 2TET C30 53 3.706 3.615 -0.757 - 2TET C31 54 3.588 3.674 -0.798 - 2TET O4 55 3.609 3.776 -0.888 - 2TET C32 56 3.521 3.885 -0.880 - 2TET C33 57 3.471 3.613 -0.748 - 2TET C34 58 3.479 3.519 -0.641 - 2TET C35 59 3.863 3.490 -0.621 - 2TET C36 60 3.895 3.364 -0.568 - 2TET C37 61 4.029 3.334 -0.521 - 2TET C38 62 4.126 3.431 -0.527 - 2TET C39 63 4.101 3.561 -0.581 - 2TET C40 64 3.966 3.590 -0.620 - 2TET C41 65 4.212 3.667 -0.584 - 2TET N2 66 4.207 3.738 -0.459 - 2TET C42 67 4.198 3.765 -0.703 - 2TET C43 68 3.512 3.308 -0.437 - 2TET C44 69 3.515 3.226 -0.318 - 2TET H20 70 3.770 3.385 -0.162 - 2TET H21 71 3.766 3.522 -0.363 - 2TET H22 72 3.791 3.664 -0.805 - 2TET H23 73 3.546 3.947 -0.794 - 2TET H24 74 3.417 3.853 -0.863 - 2TET H25 75 3.525 3.946 -0.971 - 2TET H26 76 3.375 3.641 -0.789 - 2TET H27 77 3.382 3.486 -0.608 - 2TET H28 78 3.823 3.283 -0.561 - 2TET H29 79 4.064 3.236 -0.491 - 2TET H30 80 4.229 3.408 -0.506 - 2TET H31 81 3.946 3.694 -0.644 - 2TET H32 82 4.307 3.614 -0.597 - 2TET H33 83 4.123 3.788 -0.431 - 2TET H34 84 4.103 3.818 -0.694 - 2TET H35 85 4.203 3.712 -0.799 - 2TET H36 86 4.282 3.835 -0.703 - 2TET H37 87 3.448 3.270 -0.515 - 2TET H38 88 3.451 3.138 -0.308 - 3TET C45 89 4.320 3.795 -0.401 - 3TET O5 90 4.430 3.773 -0.449 - 3TET C46 91 4.311 3.869 -0.271 - 3TET C47 92 4.203 3.848 -0.183 - 3TET C48 93 4.206 3.909 -0.054 - 3TET C49 94 4.312 3.983 -0.009 - 3TET C50 95 4.320 4.039 0.131 - 3TET C51 96 4.291 3.952 0.241 - 3TET C52 97 4.309 3.999 0.371 - 3TET C53 98 4.351 4.129 0.395 - 3TET O6 99 4.385 4.178 0.518 - 3TET C54 100 4.389 4.088 0.625 - 3TET C55 101 4.380 4.217 0.289 - 3TET C56 102 4.363 4.168 0.152 - 3TET C57 103 4.258 3.815 0.232 - 3TET C58 104 4.352 3.729 0.188 - 3TET C59 105 4.322 3.590 0.172 - 3TET C60 106 4.193 3.542 0.212 - 3TET C61 107 4.095 3.635 0.246 - 3TET C62 108 4.128 3.773 0.256 - 3TET C63 109 3.954 3.593 0.263 - 3TET N3 110 3.858 3.657 0.175 - 3TET C64 111 3.908 3.611 0.408 - 3TET C65 112 4.416 4.009 -0.099 - 3TET C66 113 4.410 3.957 -0.228 - 3TET H39 114 4.122 3.781 -0.210 - 3TET H40 115 4.122 3.882 0.010 - 3TET H41 116 4.281 3.930 0.451 - 3TET H42 117 4.292 4.038 0.624 - 3TET H43 118 4.389 4.146 0.717 - 3TET H44 119 4.473 4.018 0.615 - 3TET H45 120 4.416 4.316 0.312 - 3TET H46 121 4.376 4.232 0.065 - 3TET H47 122 4.446 3.772 0.154 - 3TET H48 123 4.394 3.523 0.127 - 3TET H49 124 4.165 3.437 0.205 - 3TET H50 125 4.055 3.848 0.283 - 3TET H51 126 3.945 3.485 0.250 - 3TET H52 127 3.855 3.759 0.180 - 3TET H53 128 3.806 3.577 0.425 - 3TET H54 129 3.920 3.711 0.453 - 3TET H55 130 3.978 3.548 0.464 - 3TET H56 131 4.503 4.065 -0.067 - 3TET H57 132 4.499 3.973 -0.287 - 4TET C67 133 3.774 3.594 0.091 - 4TET O7 134 3.761 3.475 0.101 - 4TET C68 135 3.696 3.675 -0.009 - 4TET C69 136 3.587 3.621 -0.079 - 4TET C70 137 3.524 3.687 -0.185 - 4TET C71 138 3.557 3.823 -0.210 - 4TET C72 139 3.485 3.899 -0.309 - 4TET C73 140 3.445 4.038 -0.295 - 4TET C74 141 3.389 4.104 -0.407 - 4TET C75 142 3.367 4.035 -0.526 - 4TET O8 143 3.323 4.102 -0.641 - 4TET C76 144 3.246 4.223 -0.637 - 4TET C77 145 3.404 3.900 -0.536 - 4TET C78 146 3.457 3.832 -0.429 - 4TET C79 147 3.463 4.124 -0.178 - 4TET C80 148 3.526 4.250 -0.192 - 4TET C81 149 3.561 4.329 -0.075 - 4TET C82 150 3.551 4.275 0.051 - 4TET C83 151 3.495 4.144 0.066 - 4TET C84 152 3.449 4.076 -0.046 - 4TET C85 153 3.497 4.079 0.207 - 4TET N4 154 3.605 3.980 0.214 - 4TET C86 155 3.370 4.006 0.248 - 4TET C87 156 3.669 3.879 -0.141 - 4TET C88 157 3.736 3.806 -0.045 - 4TET H58 158 3.553 3.522 -0.050 - 4TET H59 159 3.443 3.637 -0.239 - 4TET H60 160 3.363 4.209 -0.406 - 4TET H61 161 3.325 4.298 -0.638 - 4TET H62 162 3.180 4.222 -0.550 - 4TET H63 163 3.185 4.229 -0.727 - 4TET H64 164 3.396 3.848 -0.631 - 4TET H65 165 3.494 3.731 -0.438 - 4TET H66 166 3.558 4.272 -0.294 - 4TET H67 167 3.611 4.424 -0.091 - 4TET H68 168 3.588 4.332 0.135 - 4TET H69 169 3.404 3.978 -0.036 - 4TET H70 170 3.501 4.165 0.275 - 4TET H71 171 3.597 3.899 0.153 - 4TET H72 172 3.282 4.066 0.227 - 4TET H73 173 3.364 3.981 0.355 - 4TET H74 174 3.362 3.910 0.194 - 4TET H75 175 3.709 3.978 -0.159 - 4TET H76 176 3.832 3.843 -0.011 - 5CAP C89 177 4.036 2.941 0.973 - 5CAP O9 178 4.064 2.873 0.851 - 5CAP H77 179 3.929 2.949 0.993 - 5CAP H78 180 4.072 3.043 0.957 - 5CAP H79 181 4.087 2.896 1.058 - 6CAP C90 182 3.969 4.210 0.163 - 6CAP C91 183 3.883 4.214 0.292 - 6CAP C92 184 3.840 4.358 0.328 - 6CAP C93 185 3.965 4.156 0.406 - 6CAP O10 186 3.752 4.146 0.278 - 6CAP C94 187 3.737 4.019 0.245 - 6CAP O11 188 3.821 3.935 0.233 - 6CAP H80 189 4.061 4.267 0.185 - 6CAP H81 190 3.913 4.254 0.081 - 6CAP H82 191 4.000 4.109 0.140 - 6CAP H83 192 3.927 4.421 0.350 - 6CAP H84 193 3.760 4.356 0.403 - 6CAP H85 194 3.796 4.398 0.236 - 6CAP H86 195 3.910 4.163 0.499 - 6CAP H87 196 3.993 4.051 0.389 - 6CAP H88 197 4.053 4.219 0.424 - 4.36989 4.36989 4.36989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 88000.0 - 197 - 1TET C1 1 4.457 2.880 0.706 - 1TET O1 2 4.581 2.878 0.699 - 1TET C2 3 4.374 2.818 0.593 - 1TET C3 4 4.232 2.838 0.585 - 1TET C4 5 4.162 2.791 0.470 - 1TET C5 6 4.227 2.730 0.365 - 1TET C6 7 4.148 2.679 0.248 - 1TET C7 8 4.068 2.759 0.170 - 1TET C8 9 4.019 2.701 0.054 - 1TET C9 10 4.047 2.570 0.014 - 1TET O2 11 3.999 2.538 -0.113 - 1TET C10 12 4.057 2.426 -0.174 - 1TET C11 13 4.128 2.490 0.101 - 1TET C12 14 4.166 2.542 0.223 - 1TET C13 15 4.042 2.903 0.192 - 1TET C14 16 4.139 2.992 0.232 - 1TET C15 17 4.110 3.133 0.236 - 1TET C16 18 3.986 3.179 0.201 - 1TET C17 19 3.886 3.089 0.163 - 1TET C18 20 3.916 2.955 0.158 - 1TET C19 21 3.739 3.139 0.142 - 1TET N1 22 3.727 3.218 0.018 - 1TET C20 23 3.685 3.220 0.252 - 1TET C21 24 4.364 2.699 0.380 - 1TET C22 25 4.440 2.748 0.491 - 1TET H1 26 4.171 2.888 0.660 - 1TET H2 27 4.056 2.807 0.464 - 1TET H3 28 3.956 2.759 -0.012 - 1TET H4 29 4.162 2.448 -0.189 - 1TET H5 30 4.023 2.407 -0.276 - 1TET H6 31 4.042 2.338 -0.111 - 1TET H7 32 4.149 2.386 0.081 - 1TET H8 33 4.223 2.487 0.298 - 1TET H9 34 4.241 2.961 0.252 - 1TET H10 35 4.186 3.203 0.269 - 1TET H11 36 3.960 3.284 0.204 - 1TET H12 37 3.842 2.886 0.119 - 1TET H13 38 3.669 3.055 0.133 - 1TET H14 39 3.773 3.309 0.014 - 1TET H15 40 3.684 3.156 0.340 - 1TET H16 41 3.581 3.246 0.227 - 1TET H17 42 3.735 3.315 0.270 - 1TET H18 43 4.409 2.642 0.298 - 1TET H19 44 4.547 2.736 0.494 - 2TET C23 45 3.682 3.171 -0.103 - 2TET O3 46 3.653 3.054 -0.102 - 2TET C24 47 3.669 3.255 -0.226 - 2TET C25 48 3.730 3.376 -0.236 - 2TET C26 49 3.706 3.457 -0.349 - 2TET C27 50 3.629 3.412 -0.461 - 2TET C28 51 3.614 3.497 -0.582 - 2TET C29 52 3.717 3.576 -0.642 - 2TET C30 53 3.687 3.662 -0.752 - 2TET C31 54 3.549 3.676 -0.792 - 2TET O4 55 3.505 3.768 -0.883 - 2TET C32 56 3.596 3.829 -0.967 - 2TET C33 57 3.452 3.610 -0.720 - 2TET C34 58 3.482 3.519 -0.623 - 2TET C35 59 3.855 3.549 -0.604 - 2TET C36 60 3.899 3.413 -0.604 - 2TET C37 61 4.031 3.386 -0.579 - 2TET C38 62 4.124 3.493 -0.563 - 2TET C39 63 4.081 3.627 -0.565 - 2TET C40 64 3.945 3.655 -0.588 - 2TET C41 65 4.185 3.737 -0.558 - 2TET N2 66 4.180 3.805 -0.428 - 2TET C42 67 4.181 3.842 -0.672 - 2TET C43 68 3.575 3.282 -0.448 - 2TET C44 69 3.599 3.204 -0.339 - 2TET H20 70 3.788 3.417 -0.153 - 2TET H21 71 3.730 3.563 -0.348 - 2TET H22 72 3.764 3.714 -0.808 - 2TET H23 73 3.672 3.756 -1.001 - 2TET H24 74 3.642 3.916 -0.919 - 2TET H25 75 3.540 3.858 -1.055 - 2TET H26 76 3.351 3.623 -0.756 - 2TET H27 77 3.403 3.464 -0.574 - 2TET H28 78 3.828 3.336 -0.631 - 2TET H29 79 4.078 3.289 -0.587 - 2TET H30 80 4.225 3.465 -0.537 - 2TET H31 81 3.904 3.755 -0.597 - 2TET H32 82 4.285 3.695 -0.575 - 2TET H33 83 4.087 3.799 -0.386 - 2TET H34 84 4.081 3.881 -0.694 - 2TET H35 85 4.219 3.805 -0.767 - 2TET H36 86 4.231 3.932 -0.635 - 2TET H37 87 3.514 3.236 -0.527 - 2TET H38 88 3.549 3.108 -0.327 - 3TET C45 89 4.286 3.858 -0.365 - 3TET O5 90 4.386 3.878 -0.434 - 3TET C46 91 4.283 3.902 -0.230 - 3TET C47 92 4.164 3.901 -0.150 - 3TET C48 93 4.167 3.948 -0.021 - 3TET C49 94 4.286 3.999 0.036 - 3TET C50 95 4.279 4.052 0.174 - 3TET C51 96 4.245 3.963 0.283 - 3TET C52 97 4.236 4.019 0.415 - 3TET C53 98 4.294 4.138 0.444 - 3TET O6 99 4.313 4.164 0.577 - 3TET C54 100 4.394 4.274 0.610 - 3TET C55 101 4.338 4.221 0.342 - 3TET C56 102 4.326 4.179 0.205 - 3TET C57 103 4.206 3.823 0.265 - 3TET C58 104 4.301 3.732 0.231 - 3TET C59 105 4.267 3.597 0.216 - 3TET C60 106 4.136 3.562 0.250 - 3TET C61 107 4.034 3.652 0.279 - 3TET C62 108 4.073 3.785 0.294 - 3TET C63 109 3.889 3.608 0.283 - 3TET N3 110 3.807 3.681 0.192 - 3TET C64 111 3.832 3.643 0.421 - 3TET C65 112 4.405 4.009 -0.045 - 3TET C66 113 4.398 3.951 -0.174 - 3TET H39 114 4.067 3.861 -0.177 - 3TET H40 115 4.078 3.938 0.041 - 3TET H41 116 4.199 3.958 0.498 - 3TET H42 117 4.365 4.370 0.567 - 3TET H43 118 4.498 4.253 0.585 - 3TET H44 119 4.392 4.291 0.718 - 3TET H45 120 4.382 4.318 0.365 - 3TET H46 121 4.357 4.251 0.129 - 3TET H47 122 4.403 3.768 0.214 - 3TET H48 123 4.349 3.530 0.196 - 3TET H49 124 4.107 3.457 0.251 - 3TET H50 125 4.000 3.857 0.328 - 3TET H51 126 3.888 3.499 0.269 - 3TET H52 127 3.807 3.783 0.198 - 3TET H53 128 3.901 3.604 0.498 - 3TET H54 129 3.729 3.609 0.434 - 3TET H55 130 3.834 3.751 0.439 - 3TET H56 131 4.492 4.059 -0.005 - 3TET H57 132 4.494 3.945 -0.224 - 4TET C67 133 3.740 3.626 0.083 - 4TET O7 134 3.723 3.504 0.079 - 4TET C68 135 3.680 3.703 -0.022 - 4TET C69 136 3.570 3.657 -0.102 - 4TET C70 137 3.515 3.742 -0.204 - 4TET C71 138 3.565 3.871 -0.221 - 4TET C72 139 3.497 3.959 -0.328 - 4TET C73 140 3.446 4.089 -0.307 - 4TET C74 141 3.375 4.154 -0.410 - 4TET C75 142 3.366 4.091 -0.540 - 4TET O8 143 3.286 4.162 -0.625 - 4TET C76 144 3.314 4.134 -0.764 - 4TET C77 145 3.423 3.970 -0.557 - 4TET C78 146 3.495 3.904 -0.456 - 4TET C79 147 3.464 4.161 -0.177 - 4TET C80 148 3.523 4.290 -0.195 - 4TET C81 149 3.551 4.359 -0.072 - 4TET C82 150 3.507 4.314 0.050 - 4TET C83 151 3.456 4.182 0.068 - 4TET C84 152 3.435 4.114 -0.048 - 4TET C85 153 3.432 4.130 0.200 - 4TET N4 154 3.528 4.022 0.219 - 4TET C86 155 3.283 4.075 0.209 - 4TET C87 156 3.670 3.916 -0.152 - 4TET C88 157 3.730 3.831 -0.054 - 4TET H58 158 3.532 3.557 -0.081 - 4TET H59 159 3.427 3.710 -0.259 - 4TET H60 160 3.330 4.251 -0.394 - 4TET H61 161 3.254 4.194 -0.832 - 4TET H62 162 3.300 4.026 -0.777 - 4TET H63 163 3.414 4.170 -0.790 - 4TET H64 164 3.417 3.923 -0.654 - 4TET H65 165 3.530 3.804 -0.479 - 4TET H66 166 3.540 4.336 -0.292 - 4TET H67 167 3.597 4.458 -0.084 - 4TET H68 168 3.519 4.377 0.137 - 4TET H69 169 3.398 4.013 -0.033 - 4TET H70 170 3.433 4.203 0.282 - 4TET H71 171 3.517 3.941 0.158 - 4TET H72 172 3.211 4.154 0.181 - 4TET H73 173 3.251 4.027 0.301 - 4TET H74 174 3.274 3.995 0.135 - 4TET H75 175 3.708 4.018 -0.163 - 4TET H76 176 3.812 3.879 -0.002 - 5CAP C89 177 4.451 2.987 0.919 - 5CAP O9 178 4.383 2.948 0.797 - 5CAP H77 179 4.528 3.063 0.905 - 5CAP H78 180 4.501 2.903 0.970 - 5CAP H79 181 4.377 3.022 0.991 - 6CAP C90 182 3.887 4.152 0.427 - 6CAP C91 183 3.839 4.208 0.290 - 6CAP C92 184 3.931 4.135 0.182 - 6CAP C93 185 3.850 4.358 0.275 - 6CAP O10 186 3.701 4.175 0.261 - 6CAP C94 187 3.657 4.045 0.237 - 6CAP O11 188 3.717 3.939 0.243 - 6CAP H80 189 3.862 4.047 0.439 - 6CAP H81 190 3.836 4.210 0.506 - 6CAP H82 191 3.995 4.159 0.447 - 6CAP H83 192 3.926 4.174 0.080 - 6CAP H84 193 3.920 4.026 0.172 - 6CAP H85 194 4.034 4.151 0.214 - 6CAP H86 195 3.809 4.411 0.360 - 6CAP H87 196 3.952 4.397 0.263 - 6CAP H88 197 3.793 4.389 0.188 - 4.38265 4.38265 4.38265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 92000.0 - 197 - 1TET C1 1 3.712 2.754 -0.321 - 1TET O1 2 3.625 2.680 -0.269 - 1TET C2 3 3.833 2.780 -0.247 - 1TET C3 4 3.940 2.855 -0.301 - 1TET C4 5 4.056 2.873 -0.227 - 1TET C5 6 4.070 2.813 -0.100 - 1TET C6 7 4.207 2.815 -0.035 - 1TET C7 8 4.234 2.810 0.108 - 1TET C8 9 4.366 2.810 0.154 - 1TET C9 10 4.479 2.811 0.070 - 1TET O2 11 4.607 2.806 0.121 - 1TET C10 12 4.713 2.768 0.036 - 1TET C11 13 4.457 2.812 -0.067 - 1TET C12 14 4.327 2.816 -0.115 - 1TET C13 15 4.132 2.816 0.209 - 1TET C14 16 4.127 2.722 0.315 - 1TET C15 17 4.021 2.710 0.405 - 1TET C16 18 3.922 2.801 0.393 - 1TET C17 19 3.917 2.906 0.299 - 1TET C18 20 4.027 2.914 0.213 - 1TET C19 21 3.805 3.002 0.291 - 1TET N1 22 3.756 3.010 0.155 - 1TET C20 23 3.843 3.142 0.355 - 1TET C21 24 3.962 2.743 -0.046 - 1TET C22 25 3.849 2.729 -0.117 - 1TET H1 26 3.925 2.893 -0.402 - 1TET H2 27 4.136 2.934 -0.267 - 1TET H3 28 4.389 2.801 0.260 - 1TET H4 29 4.753 2.854 -0.019 - 1TET H5 30 4.687 2.685 -0.029 - 1TET H6 31 4.797 2.735 0.097 - 1TET H7 32 4.543 2.817 -0.133 - 1TET H8 33 4.304 2.817 -0.221 - 1TET H9 34 4.208 2.653 0.335 - 1TET H10 35 4.024 2.628 0.476 - 1TET H11 36 3.834 2.781 0.453 - 1TET H12 37 4.027 2.982 0.129 - 1TET H13 38 3.725 2.966 0.356 - 1TET H14 39 3.823 3.024 0.081 - 1TET H15 40 3.924 3.176 0.290 - 1TET H16 41 3.881 3.118 0.455 - 1TET H17 42 3.756 3.209 0.356 - 1TET H18 43 3.959 2.699 0.053 - 1TET H19 44 3.766 2.683 -0.065 - 2TET C23 45 3.626 3.010 0.110 - 2TET O3 46 3.533 3.004 0.193 - 2TET C24 47 3.598 3.044 -0.035 - 2TET C25 48 3.465 3.077 -0.076 - 2TET C26 49 3.436 3.125 -0.201 - 2TET C27 50 3.533 3.127 -0.302 - 2TET C28 51 3.507 3.182 -0.437 - 2TET C29 52 3.604 3.268 -0.505 - 2TET C30 53 3.568 3.327 -0.621 - 2TET C31 54 3.444 3.303 -0.681 - 2TET O4 55 3.399 3.354 -0.802 - 2TET C32 56 3.422 3.488 -0.825 - 2TET C33 57 3.346 3.229 -0.614 - 2TET C34 58 3.377 3.169 -0.491 - 2TET C35 59 3.735 3.308 -0.446 - 2TET C36 60 3.859 3.269 -0.496 - 2TET C37 61 3.974 3.312 -0.435 - 2TET C38 62 3.976 3.383 -0.317 - 2TET C39 63 3.856 3.427 -0.265 - 2TET C40 64 3.737 3.390 -0.331 - 2TET C41 65 3.848 3.510 -0.135 - 2TET N2 66 3.970 3.590 -0.118 - 2TET C42 67 3.832 3.413 -0.015 - 2TET C43 68 3.662 3.076 -0.265 - 2TET C44 69 3.699 3.041 -0.135 - 2TET H20 70 3.381 3.078 -0.007 - 2TET H21 71 3.340 3.168 -0.224 - 2TET H22 72 3.639 3.389 -0.674 - 2TET H23 73 3.355 3.537 -0.896 - 2TET H24 74 3.525 3.502 -0.857 - 2TET H25 75 3.407 3.551 -0.737 - 2TET H26 76 3.245 3.212 -0.650 - 2TET H27 77 3.299 3.108 -0.445 - 2TET H28 78 3.846 3.213 -0.588 - 2TET H29 79 4.072 3.290 -0.474 - 2TET H30 80 4.069 3.413 -0.268 - 2TET H31 81 3.641 3.411 -0.283 - 2TET H32 82 3.761 3.574 -0.150 - 2TET H33 83 4.027 3.575 -0.036 - 2TET H34 84 3.928 3.371 0.016 - 2TET H35 85 3.761 3.333 -0.039 - 2TET H36 86 3.798 3.466 0.073 - 2TET H37 87 3.742 3.069 -0.338 - 2TET H38 88 3.798 3.010 -0.101 - 3TET C45 89 3.987 3.711 -0.179 - 3TET O5 90 3.915 3.754 -0.267 - 3TET C46 91 4.095 3.806 -0.134 - 3TET C47 92 4.197 3.754 -0.053 - 3TET C48 93 4.309 3.834 -0.018 - 3TET C49 94 4.309 3.972 -0.065 - 3TET C50 95 4.427 4.054 -0.034 - 3TET C51 96 4.485 4.046 0.099 - 3TET C52 97 4.610 4.114 0.120 - 3TET C53 98 4.675 4.189 0.029 - 3TET O6 99 4.795 4.236 0.068 - 3TET C54 100 4.896 4.236 -0.042 - 3TET C55 101 4.617 4.200 -0.104 - 3TET C56 102 4.496 4.132 -0.129 - 3TET C57 103 4.423 3.978 0.220 - 3TET C58 104 4.502 3.908 0.315 - 3TET C59 105 4.449 3.860 0.431 - 3TET C60 106 4.313 3.876 0.458 - 3TET C61 107 4.226 3.939 0.372 - 3TET C62 108 4.281 3.988 0.254 - 3TET C63 109 4.072 3.945 0.408 - 3TET N3 110 3.992 3.984 0.294 - 3TET C64 111 4.057 4.046 0.526 - 3TET C65 112 4.205 4.022 -0.150 - 3TET C66 113 4.103 3.937 -0.184 - 3TET H39 114 4.195 3.653 -0.016 - 3TET H40 115 4.390 3.789 0.039 - 3TET H41 116 4.654 4.117 0.219 - 3TET H42 117 4.906 4.138 -0.089 - 3TET H43 118 4.991 4.277 -0.004 - 3TET H44 119 4.864 4.307 -0.119 - 3TET H45 120 4.665 4.262 -0.180 - 3TET H46 121 4.447 4.121 -0.225 - 3TET H47 122 4.610 3.902 0.301 - 3TET H48 123 4.512 3.811 0.503 - 3TET H49 124 4.286 3.835 0.555 - 3TET H50 125 4.217 4.039 0.182 - 3TET H51 126 4.043 3.845 0.438 - 3TET H52 127 3.926 4.060 0.314 - 3TET H53 128 3.952 4.036 0.553 - 3TET H54 129 4.074 4.150 0.497 - 3TET H55 130 4.122 4.026 0.612 - 3TET H56 131 4.195 4.122 -0.188 - 3TET H57 132 4.022 3.975 -0.246 - 4TET C67 133 3.937 3.893 0.205 - 4TET O7 134 3.965 3.777 0.218 - 4TET C68 135 3.859 3.949 0.093 - 4TET C69 136 3.764 3.865 0.027 - 4TET C70 137 3.693 3.912 -0.078 - 4TET C71 138 3.726 4.041 -0.133 - 4TET C72 139 3.659 4.087 -0.261 - 4TET C73 140 3.596 4.214 -0.266 - 4TET C74 141 3.542 4.256 -0.389 - 4TET C75 142 3.534 4.166 -0.497 - 4TET O8 143 3.478 4.218 -0.614 - 4TET C76 144 3.473 4.134 -0.732 - 4TET C77 145 3.597 4.044 -0.491 - 4TET C78 146 3.667 4.010 -0.376 - 4TET C79 147 3.594 4.310 -0.154 - 4TET C80 148 3.620 4.452 -0.179 - 4TET C81 149 3.595 4.548 -0.079 - 4TET C82 150 3.538 4.503 0.038 - 4TET C83 151 3.516 4.369 0.064 - 4TET C84 152 3.538 4.271 -0.032 - 4TET C85 153 3.493 4.317 0.203 - 4TET N4 154 3.602 4.225 0.239 - 4TET C86 155 3.356 4.252 0.213 - 4TET C87 156 3.816 4.126 -0.071 - 4TET C88 157 3.884 4.075 0.040 - 4TET H58 158 3.741 3.767 0.069 - 4TET H59 159 3.619 3.851 -0.130 - 4TET H60 160 3.493 4.353 -0.404 - 4TET H61 161 3.432 4.034 -0.716 - 4TET H62 162 3.575 4.116 -0.770 - 4TET H63 163 3.414 4.174 -0.815 - 4TET H64 164 3.609 3.968 -0.567 - 4TET H65 165 3.716 3.913 -0.366 - 4TET H66 166 3.665 4.484 -0.272 - 4TET H67 167 3.631 4.651 -0.081 - 4TET H68 168 3.513 4.572 0.119 - 4TET H69 169 3.518 4.166 -0.020 - 4TET H70 170 3.493 4.406 0.266 - 4TET H71 171 3.655 4.181 0.164 - 4TET H72 172 3.345 4.222 0.317 - 4TET H73 173 3.344 4.162 0.150 - 4TET H74 174 3.292 4.333 0.176 - 4TET H75 175 3.843 4.227 -0.100 - 4TET H76 176 3.943 4.147 0.095 - 5CAP C89 177 3.565 2.813 -0.494 - 5CAP O9 178 3.699 2.803 -0.449 - 5CAP H77 179 3.568 2.868 -0.589 - 5CAP H78 180 3.498 2.864 -0.423 - 5CAP H79 181 3.512 2.719 -0.509 - 6CAP C90 182 3.806 4.318 0.616 - 6CAP C91 183 3.657 4.301 0.596 - 6CAP C92 184 3.590 4.418 0.674 - 6CAP C93 185 3.598 4.170 0.660 - 6CAP O10 186 3.616 4.313 0.462 - 6CAP C94 187 3.662 4.226 0.364 - 6CAP O11 188 3.750 4.144 0.375 - 6CAP H80 189 3.844 4.415 0.582 - 6CAP H81 190 3.856 4.243 0.555 - 6CAP H82 191 3.838 4.289 0.717 - 6CAP H83 192 3.483 4.401 0.685 - 6CAP H84 193 3.608 4.513 0.623 - 6CAP H85 194 3.622 4.421 0.778 - 6CAP H86 195 3.620 4.086 0.594 - 6CAP H87 196 3.637 4.166 0.761 - 6CAP H88 197 3.489 4.162 0.662 - 4.37734 4.37734 4.37734 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 94000.0 - 197 - 1TET C1 1 3.893 3.131 0.626 - 1TET O1 2 3.908 3.252 0.608 - 1TET C2 3 3.982 3.046 0.549 - 1TET C3 4 4.095 3.093 0.475 - 1TET C4 5 4.167 3.010 0.392 - 1TET C5 6 4.130 2.875 0.377 - 1TET C6 7 4.203 2.781 0.287 - 1TET C7 8 4.211 2.802 0.145 - 1TET C8 9 4.297 2.712 0.073 - 1TET C9 10 4.372 2.613 0.137 - 1TET O2 11 4.458 2.536 0.062 - 1TET C10 12 4.596 2.527 0.105 - 1TET C11 13 4.355 2.590 0.271 - 1TET C12 14 4.270 2.671 0.347 - 1TET C13 15 4.142 2.915 0.075 - 1TET C14 16 4.214 3.002 -0.009 - 1TET C15 17 4.151 3.119 -0.061 - 1TET C16 18 4.018 3.146 -0.034 - 1TET C17 19 3.941 3.054 0.045 - 1TET C18 20 4.000 2.936 0.098 - 1TET C19 21 3.799 3.090 0.076 - 1TET N1 22 3.733 3.177 -0.022 - 1TET C20 23 3.786 3.157 0.212 - 1TET C21 24 4.019 2.827 0.452 - 1TET C22 25 3.951 2.913 0.537 - 1TET H1 26 4.129 3.194 0.495 - 1TET H2 27 4.252 3.054 0.338 - 1TET H3 28 4.321 2.739 -0.029 - 1TET H4 29 4.667 2.525 0.023 - 1TET H5 30 4.605 2.437 0.167 - 1TET H6 31 4.624 2.610 0.172 - 1TET H7 32 4.416 2.518 0.325 - 1TET H8 33 4.251 2.649 0.452 - 1TET H9 34 4.320 2.990 -0.026 - 1TET H10 35 4.207 3.193 -0.117 - 1TET H11 36 3.978 3.241 -0.068 - 1TET H12 37 3.941 2.863 0.151 - 1TET H13 38 3.743 2.996 0.081 - 1TET H14 39 3.752 3.277 -0.017 - 1TET H15 40 3.837 3.096 0.286 - 1TET H16 41 3.683 3.169 0.243 - 1TET H17 42 3.841 3.253 0.215 - 1TET H18 43 3.994 2.722 0.440 - 1TET H19 44 3.863 2.876 0.587 - 2TET C23 45 3.673 3.130 -0.136 - 2TET O3 46 3.655 3.007 -0.152 - 2TET C24 47 3.641 3.220 -0.247 - 2TET C25 48 3.700 3.345 -0.255 - 2TET C26 49 3.669 3.432 -0.355 - 2TET C27 50 3.576 3.395 -0.460 - 2TET C28 51 3.537 3.494 -0.560 - 2TET C29 52 3.628 3.570 -0.639 - 2TET C30 53 3.583 3.661 -0.736 - 2TET C31 54 3.446 3.693 -0.741 - 2TET O4 55 3.391 3.796 -0.822 - 2TET C32 56 3.479 3.849 -0.923 - 2TET C33 57 3.357 3.625 -0.655 - 2TET C34 58 3.404 3.524 -0.571 - 2TET C35 59 3.774 3.543 -0.624 - 2TET C36 60 3.827 3.414 -0.633 - 2TET C37 61 3.968 3.392 -0.640 - 2TET C38 62 4.053 3.504 -0.639 - 2TET C39 63 3.998 3.631 -0.625 - 2TET C40 64 3.858 3.654 -0.620 - 2TET C41 65 4.096 3.747 -0.646 - 2TET N2 66 4.120 3.809 -0.512 - 2TET C42 67 4.047 3.847 -0.750 - 2TET C43 68 3.529 3.260 -0.460 - 2TET C44 69 3.556 3.178 -0.350 - 2TET H20 70 3.779 3.371 -0.186 - 2TET H21 71 3.724 3.527 -0.359 - 2TET H22 72 3.658 3.714 -0.793 - 2TET H23 73 3.434 3.906 -1.005 - 2TET H24 74 3.542 3.767 -0.958 - 2TET H25 75 3.542 3.924 -0.875 - 2TET H26 76 3.255 3.658 -0.648 - 2TET H27 77 3.338 3.486 -0.494 - 2TET H28 78 3.767 3.324 -0.621 - 2TET H29 79 4.007 3.290 -0.646 - 2TET H30 80 4.159 3.484 -0.654 - 2TET H31 81 3.819 3.755 -0.616 - 2TET H32 82 4.192 3.708 -0.678 - 2TET H33 83 4.037 3.823 -0.453 - 2TET H34 84 3.949 3.881 -0.713 - 2TET H35 85 4.023 3.799 -0.845 - 2TET H36 86 4.110 3.936 -0.758 - 2TET H37 87 3.454 3.237 -0.537 - 2TET H38 88 3.509 3.081 -0.343 - 3TET C45 89 4.244 3.834 -0.452 - 3TET O5 90 4.343 3.830 -0.526 - 3TET C46 91 4.256 3.888 -0.317 - 3TET C47 92 4.138 3.896 -0.232 - 3TET C48 93 4.147 3.947 -0.103 - 3TET C49 94 4.270 3.988 -0.054 - 3TET C50 95 4.293 4.033 0.086 - 3TET C51 96 4.271 3.947 0.195 - 3TET C52 97 4.291 3.999 0.323 - 3TET C53 98 4.331 4.130 0.346 - 3TET O6 99 4.345 4.180 0.476 - 3TET C54 100 4.368 4.317 0.499 - 3TET C55 101 4.340 4.213 0.235 - 3TET C56 102 4.326 4.168 0.104 - 3TET C57 103 4.249 3.797 0.175 - 3TET C58 104 4.343 3.707 0.116 - 3TET C59 105 4.318 3.573 0.118 - 3TET C60 106 4.203 3.519 0.169 - 3TET C61 107 4.104 3.605 0.223 - 3TET C62 108 4.126 3.745 0.225 - 3TET C63 109 3.978 3.543 0.268 - 3TET N3 110 3.869 3.608 0.195 - 3TET C64 111 3.948 3.561 0.413 - 3TET C65 112 4.383 3.966 -0.132 - 3TET C66 113 4.380 3.914 -0.262 - 3TET H39 114 4.042 3.871 -0.276 - 3TET H40 115 4.056 3.969 -0.045 - 3TET H41 116 4.276 3.923 0.401 - 3TET H42 117 4.366 4.326 0.608 - 3TET H43 118 4.288 4.375 0.454 - 3TET H44 119 4.467 4.345 0.461 - 3TET H45 120 4.363 4.318 0.254 - 3TET H46 121 4.331 4.228 0.015 - 3TET H47 122 4.434 3.746 0.072 - 3TET H48 123 4.400 3.509 0.083 - 3TET H49 124 4.188 3.412 0.167 - 3TET H50 125 4.041 3.802 0.263 - 3TET H51 126 3.980 3.437 0.242 - 3TET H52 127 3.859 3.707 0.219 - 3TET H53 128 3.984 3.659 0.444 - 3TET H54 129 3.996 3.483 0.474 - 3TET H55 130 3.843 3.556 0.444 - 3TET H56 131 4.483 3.996 -0.100 - 3TET H57 132 4.471 3.907 -0.319 - 4TET C67 133 3.798 3.565 0.081 - 4TET O7 134 3.799 3.448 0.053 - 4TET C68 135 3.724 3.659 -0.007 - 4TET C69 136 3.605 3.634 -0.062 - 4TET C70 137 3.545 3.727 -0.152 - 4TET C71 138 3.607 3.845 -0.188 - 4TET C72 139 3.545 3.937 -0.283 - 4TET C73 140 3.523 4.074 -0.248 - 4TET C74 141 3.461 4.161 -0.345 - 4TET C75 142 3.421 4.115 -0.470 - 4TET O8 143 3.361 4.210 -0.546 - 4TET C76 144 3.408 4.227 -0.683 - 4TET C77 145 3.444 3.981 -0.501 - 4TET C78 146 3.502 3.892 -0.406 - 4TET C79 147 3.565 4.130 -0.123 - 4TET C80 148 3.655 4.241 -0.117 - 4TET C81 149 3.692 4.301 0.004 - 4TET C82 150 3.636 4.253 0.123 - 4TET C83 151 3.565 4.130 0.122 - 4TET C84 152 3.529 4.075 -0.001 - 4TET C85 153 3.529 4.062 0.247 - 4TET N4 154 3.626 3.955 0.265 - 4TET C86 155 3.392 4.005 0.252 - 4TET C87 156 3.728 3.876 -0.124 - 4TET C88 157 3.793 3.784 -0.038 - 4TET H58 158 3.553 3.542 -0.040 - 4TET H59 159 3.449 3.705 -0.196 - 4TET H60 160 3.446 4.268 -0.330 - 4TET H61 161 3.411 4.131 -0.734 - 4TET H62 162 3.509 4.271 -0.683 - 4TET H63 163 3.341 4.291 -0.743 - 4TET H64 164 3.421 3.948 -0.602 - 4TET H65 165 3.521 3.790 -0.434 - 4TET H66 166 3.691 4.300 -0.202 - 4TET H67 167 3.751 4.393 0.004 - 4TET H68 168 3.655 4.295 0.220 - 4TET H69 169 3.476 3.982 -0.007 - 4TET H70 170 3.526 4.138 0.325 - 4TET H71 171 3.642 3.902 0.179 - 4TET H72 172 3.315 4.080 0.237 - 4TET H73 173 3.368 3.972 0.355 - 4TET H74 174 3.379 3.916 0.190 - 4TET H75 175 3.774 3.972 -0.145 - 4TET H76 176 3.880 3.815 0.018 - 5CAP C89 177 3.684 3.150 0.757 - 5CAP O9 178 3.790 3.074 0.696 - 5CAP H77 179 3.620 3.195 0.681 - 5CAP H78 180 3.733 3.223 0.822 - 5CAP H79 181 3.624 3.089 0.824 - 6CAP C90 182 3.956 4.143 0.363 - 6CAP C91 183 3.877 4.082 0.485 - 6CAP C92 184 3.850 4.192 0.588 - 6CAP C93 185 3.950 3.975 0.562 - 6CAP O10 186 3.742 4.043 0.444 - 6CAP C94 187 3.736 3.960 0.340 - 6CAP O11 188 3.820 3.886 0.296 - 6CAP H80 189 4.034 4.210 0.398 - 6CAP H81 190 3.889 4.207 0.304 - 6CAP H82 191 4.000 4.063 0.304 - 6CAP H83 192 3.789 4.153 0.670 - 6CAP H84 193 3.778 4.267 0.553 - 6CAP H85 194 3.942 4.235 0.629 - 6CAP H86 195 3.969 3.884 0.504 - 6CAP H87 196 4.052 4.007 0.587 - 6CAP H88 197 3.900 3.946 0.655 - 4.37908 4.37908 4.37908 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 112000.0 - 197 - 1TET C1 1 4.123 2.910 0.804 - 1TET O1 2 4.210 2.877 0.883 - 1TET C2 3 4.132 2.854 0.664 - 1TET C3 4 4.249 2.802 0.603 - 1TET C4 5 4.246 2.762 0.475 - 1TET C5 6 4.128 2.756 0.398 - 1TET C6 7 4.126 2.696 0.266 - 1TET C7 8 4.081 2.768 0.151 - 1TET C8 9 4.091 2.703 0.033 - 1TET C9 10 4.151 2.572 0.008 - 1TET O2 11 4.176 2.507 -0.114 - 1TET C10 12 4.168 2.588 -0.230 - 1TET C11 13 4.187 2.505 0.128 - 1TET C12 14 4.174 2.569 0.251 - 1TET C13 15 4.038 2.911 0.157 - 1TET C14 16 4.133 3.007 0.177 - 1TET C15 17 4.100 3.142 0.184 - 1TET C16 18 3.965 3.174 0.172 - 1TET C17 19 3.866 3.081 0.142 - 1TET C18 20 3.906 2.945 0.134 - 1TET C19 21 3.723 3.116 0.122 - 1TET N1 22 3.702 3.197 0.005 - 1TET C20 23 3.666 3.201 0.237 - 1TET C21 24 4.008 2.807 0.458 - 1TET C22 25 4.010 2.861 0.590 - 1TET H1 26 4.336 2.785 0.666 - 1TET H2 27 4.341 2.728 0.435 - 1TET H3 28 4.047 2.749 -0.055 - 1TET H4 29 4.064 2.620 -0.241 - 1TET H5 30 4.195 2.532 -0.320 - 1TET H6 31 4.230 2.678 -0.220 - 1TET H7 32 4.235 2.408 0.114 - 1TET H8 33 4.191 2.513 0.342 - 1TET H9 34 4.237 2.977 0.187 - 1TET H10 35 4.172 3.218 0.215 - 1TET H11 36 3.932 3.277 0.179 - 1TET H12 37 3.826 2.879 0.105 - 1TET H13 38 3.663 3.025 0.112 - 1TET H14 39 3.736 3.293 0.010 - 1TET H15 40 3.559 3.212 0.220 - 1TET H16 41 3.717 3.298 0.240 - 1TET H17 42 3.683 3.151 0.333 - 1TET H18 43 3.919 2.793 0.397 - 1TET H19 44 3.916 2.897 0.628 - 2TET C23 45 3.644 3.155 -0.113 - 2TET O3 46 3.582 3.050 -0.121 - 2TET C24 47 3.642 3.247 -0.229 - 2TET C25 48 3.724 3.361 -0.241 - 2TET C26 49 3.716 3.439 -0.357 - 2TET C27 50 3.644 3.403 -0.468 - 2TET C28 51 3.630 3.487 -0.586 - 2TET C29 52 3.746 3.551 -0.650 - 2TET C30 53 3.715 3.641 -0.749 - 2TET C31 54 3.590 3.668 -0.792 - 2TET O4 55 3.562 3.757 -0.892 - 2TET C32 56 3.659 3.820 -0.974 - 2TET C33 57 3.479 3.610 -0.729 - 2TET C34 58 3.497 3.518 -0.631 - 2TET C35 59 3.886 3.514 -0.621 - 2TET C36 60 3.935 3.384 -0.605 - 2TET C37 61 4.073 3.355 -0.595 - 2TET C38 62 4.163 3.462 -0.588 - 2TET C39 63 4.114 3.597 -0.602 - 2TET C40 64 3.978 3.617 -0.616 - 2TET C41 65 4.214 3.710 -0.605 - 2TET N2 66 4.203 3.796 -0.489 - 2TET C42 67 4.197 3.801 -0.730 - 2TET C43 68 3.575 3.280 -0.465 - 2TET C44 69 3.573 3.210 -0.345 - 2TET H20 70 3.784 3.392 -0.156 - 2TET H21 71 3.775 3.530 -0.360 - 2TET H22 72 3.803 3.685 -0.797 - 2TET H23 73 3.727 3.878 -0.912 - 2TET H24 74 3.612 3.882 -1.051 - 2TET H25 75 3.714 3.753 -1.040 - 2TET H26 76 3.377 3.624 -0.764 - 2TET H27 77 3.415 3.466 -0.583 - 2TET H28 78 3.866 3.299 -0.615 - 2TET H29 79 4.101 3.250 -0.598 - 2TET H30 80 4.270 3.448 -0.577 - 2TET H31 81 3.948 3.720 -0.637 - 2TET H32 82 4.312 3.664 -0.616 - 2TET H33 83 4.120 3.795 -0.429 - 2TET H34 84 4.283 3.869 -0.736 - 2TET H35 85 4.101 3.853 -0.721 - 2TET H36 86 4.191 3.732 -0.815 - 2TET H37 87 3.524 3.244 -0.553 - 2TET H38 88 3.512 3.120 -0.341 - 3TET C45 89 4.315 3.854 -0.430 - 3TET O5 90 4.424 3.843 -0.486 - 3TET C46 91 4.305 3.923 -0.301 - 3TET C47 92 4.200 3.903 -0.209 - 3TET C48 93 4.204 3.963 -0.082 - 3TET C49 94 4.322 4.042 -0.044 - 3TET C50 95 4.326 4.089 0.095 - 3TET C51 96 4.291 4.008 0.207 - 3TET C52 97 4.281 4.066 0.334 - 3TET C53 98 4.293 4.205 0.348 - 3TET O6 99 4.274 4.239 0.478 - 3TET C54 100 4.284 4.383 0.504 - 3TET C55 101 4.332 4.285 0.239 - 3TET C56 102 4.344 4.221 0.115 - 3TET C57 103 4.285 3.863 0.200 - 3TET C58 104 4.398 3.792 0.154 - 3TET C59 105 4.392 3.648 0.145 - 3TET C60 106 4.268 3.585 0.166 - 3TET C61 107 4.157 3.652 0.204 - 3TET C62 108 4.167 3.794 0.223 - 3TET C63 109 4.024 3.580 0.210 - 3TET N3 110 3.931 3.650 0.126 - 3TET C64 111 3.977 3.563 0.355 - 3TET C65 112 4.424 4.062 -0.142 - 3TET C66 113 4.412 4.006 -0.268 - 3TET H39 114 4.114 3.840 -0.229 - 3TET H40 115 4.118 3.966 -0.018 - 3TET H41 116 4.244 4.011 0.419 - 3TET H42 117 4.389 4.410 0.486 - 3TET H43 118 4.259 4.394 0.610 - 3TET H44 119 4.216 4.444 0.444 - 3TET H45 120 4.349 4.392 0.240 - 3TET H46 121 4.372 4.281 0.029 - 3TET H47 122 4.491 3.846 0.140 - 3TET H48 123 4.483 3.596 0.118 - 3TET H49 124 4.273 3.477 0.148 - 3TET H50 125 4.069 3.832 0.253 - 3TET H51 126 4.037 3.484 0.161 - 3TET H52 127 3.943 3.751 0.116 - 3TET H53 128 4.057 3.526 0.418 - 3TET H54 129 3.902 3.484 0.344 - 3TET H55 130 3.929 3.653 0.395 - 3TET H56 131 4.518 4.115 -0.125 - 3TET H57 132 4.489 4.025 -0.343 - 4TET C67 133 3.819 3.596 0.064 - 4TET O7 134 3.797 3.476 0.081 - 4TET C68 135 3.728 3.680 -0.017 - 4TET C69 136 3.615 3.623 -0.081 - 4TET C70 137 3.530 3.696 -0.160 - 4TET C71 138 3.562 3.833 -0.187 - 4TET C72 139 3.480 3.907 -0.282 - 4TET C73 140 3.438 4.039 -0.256 - 4TET C74 141 3.360 4.106 -0.345 - 4TET C75 142 3.312 4.049 -0.464 - 4TET O8 143 3.218 4.106 -0.555 - 4TET C76 144 3.205 4.250 -0.534 - 4TET C77 145 3.357 3.921 -0.495 - 4TET C78 146 3.443 3.845 -0.406 - 4TET C79 147 3.469 4.111 -0.126 - 4TET C80 148 3.509 4.245 -0.133 - 4TET C81 149 3.531 4.320 -0.020 - 4TET C82 150 3.516 4.256 0.105 - 4TET C83 151 3.488 4.118 0.119 - 4TET C84 152 3.461 4.044 0.003 - 4TET C85 153 3.491 4.056 0.254 - 4TET N4 154 3.610 3.971 0.261 - 4TET C86 155 3.362 3.979 0.289 - 4TET C87 156 3.676 3.886 -0.122 - 4TET C88 157 3.762 3.812 -0.041 - 4TET H58 158 3.590 3.520 -0.057 - 4TET H59 159 3.447 3.646 -0.211 - 4TET H60 160 3.313 4.199 -0.313 - 4TET H61 161 3.157 4.296 -0.622 - 4TET H62 162 3.304 4.298 -0.527 - 4TET H63 163 3.144 4.274 -0.447 - 4TET H64 164 3.328 3.879 -0.591 - 4TET H65 165 3.487 3.751 -0.438 - 4TET H66 166 3.527 4.297 -0.228 - 4TET H67 167 3.554 4.427 -0.018 - 4TET H68 168 3.529 4.327 0.186 - 4TET H69 169 3.432 3.939 0.014 - 4TET H70 170 3.506 4.138 0.326 - 4TET H71 171 3.601 3.883 0.210 - 4TET H72 172 3.349 3.937 0.390 - 4TET H73 173 3.351 3.893 0.222 - 4TET H74 174 3.274 4.043 0.266 - 4TET H75 175 3.719 3.983 -0.146 - 4TET H76 176 3.846 3.863 0.003 - 5CAP C89 177 4.005 3.047 0.959 - 5CAP O9 178 4.018 2.990 0.831 - 5CAP H77 179 3.899 3.077 0.963 - 5CAP H78 180 4.065 3.137 0.974 - 5CAP H79 181 4.016 2.969 1.034 - 6CAP C90 182 3.977 4.193 0.248 - 6CAP C91 183 3.883 4.181 0.374 - 6CAP C92 184 3.856 4.324 0.415 - 6CAP C93 185 3.944 4.102 0.482 - 6CAP O10 186 3.757 4.127 0.346 - 6CAP C94 187 3.737 4.006 0.285 - 6CAP O11 188 3.827 3.923 0.253 - 6CAP H80 189 4.006 4.094 0.211 - 6CAP H81 190 4.060 4.262 0.257 - 6CAP H82 191 3.920 4.231 0.162 - 6CAP H83 192 3.791 4.374 0.343 - 6CAP H84 193 3.943 4.385 0.443 - 6CAP H85 194 3.802 4.325 0.509 - 6CAP H86 195 3.869 4.087 0.561 - 6CAP H87 196 3.981 4.004 0.449 - 6CAP H88 197 4.032 4.152 0.524 - 4.36187 4.36187 4.36187 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 116000.0 - 197 - 1TET C1 1 4.504 2.850 0.608 - 1TET O1 2 4.623 2.839 0.572 - 1TET C2 3 4.395 2.793 0.517 - 1TET C3 4 4.438 2.709 0.411 - 1TET C4 5 4.342 2.656 0.325 - 1TET C5 6 4.207 2.688 0.333 - 1TET C6 7 4.114 2.637 0.234 - 1TET C7 8 4.012 2.715 0.169 - 1TET C8 9 3.922 2.644 0.086 - 1TET C9 10 3.925 2.506 0.068 - 1TET O2 11 3.832 2.445 -0.015 - 1TET C10 12 3.821 2.489 -0.148 - 1TET C11 13 4.023 2.435 0.134 - 1TET C12 14 4.108 2.495 0.224 - 1TET C13 15 4.009 2.864 0.171 - 1TET C14 16 4.127 2.935 0.143 - 1TET C15 17 4.129 3.073 0.123 - 1TET C16 18 4.010 3.145 0.125 - 1TET C17 19 3.887 3.078 0.152 - 1TET C18 20 3.891 2.938 0.171 - 1TET C19 21 3.758 3.146 0.159 - 1TET N1 22 3.736 3.226 0.041 - 1TET C20 23 3.757 3.236 0.283 - 1TET C21 24 4.156 2.769 0.442 - 1TET C22 25 4.250 2.810 0.536 - 1TET H1 26 4.545 2.690 0.401 - 1TET H2 27 4.379 2.587 0.249 - 1TET H3 28 3.845 2.703 0.037 - 1TET H4 29 3.812 2.598 -0.156 - 1TET H5 30 3.722 2.466 -0.187 - 1TET H6 31 3.906 2.456 -0.210 - 1TET H7 32 4.019 2.327 0.119 - 1TET H8 33 4.189 2.433 0.262 - 1TET H9 34 4.220 2.881 0.142 - 1TET H10 35 4.222 3.125 0.102 - 1TET H11 36 4.006 3.248 0.091 - 1TET H12 37 3.802 2.878 0.189 - 1TET H13 38 3.679 3.071 0.165 - 1TET H14 39 3.754 3.326 0.046 - 1TET H15 40 3.682 3.314 0.264 - 1TET H16 41 3.851 3.287 0.305 - 1TET H17 42 3.726 3.176 0.369 - 1TET H18 43 4.055 2.807 0.457 - 1TET H19 44 4.218 2.875 0.616 - 2TET C23 45 3.664 3.184 -0.073 - 2TET O3 46 3.616 3.068 -0.073 - 2TET C24 47 3.650 3.269 -0.193 - 2TET C25 48 3.554 3.235 -0.290 - 2TET C26 49 3.536 3.324 -0.400 - 2TET C27 50 3.625 3.430 -0.424 - 2TET C28 51 3.611 3.501 -0.554 - 2TET C29 52 3.722 3.560 -0.623 - 2TET C30 53 3.698 3.636 -0.736 - 2TET C31 54 3.566 3.667 -0.777 - 2TET O4 55 3.532 3.759 -0.871 - 2TET C32 56 3.613 3.749 -0.994 - 2TET C33 57 3.455 3.599 -0.714 - 2TET C34 58 3.483 3.518 -0.609 - 2TET C35 59 3.866 3.529 -0.595 - 2TET C36 60 3.914 3.398 -0.595 - 2TET C37 61 4.047 3.369 -0.576 - 2TET C38 62 4.131 3.480 -0.556 - 2TET C39 63 4.090 3.616 -0.567 - 2TET C40 64 3.954 3.635 -0.591 - 2TET C41 65 4.188 3.724 -0.560 - 2TET N2 66 4.182 3.794 -0.432 - 2TET C42 67 4.169 3.825 -0.673 - 2TET C43 68 3.709 3.469 -0.321 - 2TET C44 69 3.729 3.385 -0.215 - 2TET H20 70 3.491 3.147 -0.279 - 2TET H21 71 3.457 3.295 -0.467 - 2TET H22 72 3.776 3.689 -0.790 - 2TET H23 73 3.711 3.798 -0.985 - 2TET H24 74 3.562 3.804 -1.073 - 2TET H25 75 3.621 3.644 -1.028 - 2TET H26 76 3.354 3.617 -0.748 - 2TET H27 77 3.400 3.473 -0.557 - 2TET H28 78 3.845 3.316 -0.607 - 2TET H29 79 4.087 3.268 -0.573 - 2TET H30 80 4.236 3.465 -0.535 - 2TET H31 81 3.907 3.732 -0.597 - 2TET H32 82 4.290 3.686 -0.574 - 2TET H33 83 4.118 3.762 -0.360 - 2TET H34 84 4.171 3.782 -0.774 - 2TET H35 85 4.248 3.903 -0.673 - 2TET H36 86 4.072 3.871 -0.659 - 2TET H37 87 3.763 3.563 -0.334 - 2TET H38 88 3.808 3.414 -0.145 - 3TET C45 89 4.284 3.872 -0.374 - 3TET O5 90 4.388 3.888 -0.439 - 3TET C46 91 4.273 3.927 -0.232 - 3TET C47 92 4.382 3.993 -0.181 - 3TET C48 93 4.379 4.057 -0.055 - 3TET C49 94 4.267 4.045 0.024 - 3TET C50 95 4.269 4.098 0.157 - 3TET C51 96 4.243 4.008 0.267 - 3TET C52 97 4.235 4.070 0.394 - 3TET C53 98 4.252 4.207 0.428 - 3TET O6 99 4.229 4.255 0.555 - 3TET C54 100 4.332 4.349 0.602 - 3TET C55 101 4.270 4.286 0.314 - 3TET C56 102 4.283 4.233 0.182 - 3TET C57 103 4.219 3.859 0.261 - 3TET C58 104 4.319 3.773 0.217 - 3TET C59 105 4.298 3.642 0.205 - 3TET C60 106 4.170 3.585 0.234 - 3TET C61 107 4.066 3.677 0.277 - 3TET C62 108 4.093 3.813 0.292 - 3TET C63 109 3.932 3.620 0.312 - 3TET N3 110 3.836 3.681 0.222 - 3TET C64 111 3.881 3.664 0.455 - 3TET C65 112 4.155 3.979 -0.030 - 3TET C66 113 4.157 3.922 -0.159 - 3TET H39 114 4.477 3.994 -0.234 - 3TET H40 115 4.469 4.104 -0.017 - 3TET H41 116 4.210 4.004 0.476 - 3TET H42 117 4.431 4.301 0.603 - 3TET H43 118 4.311 4.387 0.702 - 3TET H44 119 4.339 4.433 0.533 - 3TET H45 120 4.277 4.394 0.328 - 3TET H46 121 4.308 4.301 0.101 - 3TET H47 122 4.418 3.804 0.184 - 3TET H48 123 4.381 3.579 0.175 - 3TET H49 124 4.153 3.479 0.222 - 3TET H50 125 4.017 3.884 0.325 - 3TET H51 126 3.932 3.511 0.310 - 3TET H52 127 3.814 3.779 0.240 - 3TET H53 128 3.893 3.773 0.448 - 3TET H54 129 3.945 3.628 0.536 - 3TET H55 130 3.777 3.637 0.471 - 3TET H56 131 4.065 3.977 0.029 - 3TET H57 132 4.077 3.860 -0.199 - 4TET C67 133 3.793 3.626 0.101 - 4TET O7 134 3.815 3.503 0.085 - 4TET C68 135 3.720 3.705 0.014 - 4TET C69 136 3.621 3.653 -0.073 - 4TET C70 137 3.562 3.733 -0.173 - 4TET C71 138 3.602 3.865 -0.190 - 4TET C72 139 3.548 3.939 -0.304 - 4TET C73 140 3.512 4.073 -0.307 - 4TET C74 141 3.471 4.140 -0.422 - 4TET C75 142 3.453 4.071 -0.541 - 4TET O8 143 3.412 4.145 -0.649 - 4TET C76 144 3.363 4.076 -0.765 - 4TET C77 145 3.489 3.934 -0.539 - 4TET C78 146 3.538 3.872 -0.424 - 4TET C79 147 3.515 4.159 -0.182 - 4TET C80 148 3.576 4.288 -0.177 - 4TET C81 149 3.573 4.361 -0.055 - 4TET C82 150 3.513 4.309 0.060 - 4TET C83 151 3.448 4.184 0.052 - 4TET C84 152 3.451 4.109 -0.067 - 4TET C85 153 3.415 4.112 0.183 - 4TET N4 154 3.526 4.023 0.225 - 4TET C86 155 3.280 4.040 0.187 - 4TET C87 156 3.701 3.919 -0.106 - 4TET C88 157 3.752 3.840 -0.006 - 4TET H58 158 3.586 3.551 -0.067 - 4TET H59 159 3.485 3.684 -0.231 - 4TET H60 160 3.437 4.243 -0.428 - 4TET H61 161 3.422 3.988 -0.793 - 4TET H62 162 3.362 4.149 -0.847 - 4TET H63 163 3.261 4.040 -0.754 - 4TET H64 164 3.479 3.867 -0.624 - 4TET H65 165 3.579 3.772 -0.437 - 4TET H66 166 3.633 4.324 -0.262 - 4TET H67 167 3.629 4.453 -0.044 - 4TET H68 168 3.523 4.364 0.154 - 4TET H69 169 3.416 4.007 -0.070 - 4TET H70 170 3.412 4.191 0.259 - 4TET H71 171 3.530 3.928 0.187 - 4TET H72 172 3.278 3.967 0.268 - 4TET H73 173 3.274 3.978 0.097 - 4TET H74 174 3.193 4.107 0.187 - 4TET H75 175 3.738 4.020 -0.124 - 4TET H76 176 3.830 3.886 0.052 - 5CAP C89 177 4.576 2.971 0.807 - 5CAP O9 178 4.467 2.906 0.730 - 5CAP H77 179 4.605 3.064 0.759 - 5CAP H78 180 4.664 2.906 0.815 - 5CAP H79 181 4.539 2.993 0.907 - 6CAP C90 182 3.896 4.207 0.217 - 6CAP C91 183 3.797 4.234 0.330 - 6CAP C92 184 3.784 4.388 0.349 - 6CAP C93 185 3.862 4.165 0.448 - 6CAP O10 186 3.665 4.190 0.305 - 6CAP C94 187 3.641 4.062 0.281 - 6CAP O11 188 3.725 3.972 0.297 - 6CAP H80 189 3.994 4.251 0.238 - 6CAP H81 190 3.865 4.254 0.123 - 6CAP H82 191 3.908 4.099 0.205 - 6CAP H83 192 3.754 4.432 0.254 - 6CAP H84 193 3.876 4.435 0.385 - 6CAP H85 194 3.706 4.410 0.422 - 6CAP H86 195 3.926 4.230 0.510 - 6CAP H87 196 3.783 4.144 0.521 - 6CAP H88 197 3.915 4.071 0.427 - 4.36379 4.36379 4.36379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 120000.0 - 197 - 1TET C1 1 4.594 3.225 0.392 - 1TET O1 2 4.702 3.186 0.346 - 1TET C2 3 4.483 3.132 0.411 - 1TET C3 4 4.511 2.998 0.419 - 1TET C4 5 4.400 2.908 0.416 - 1TET C5 6 4.268 2.941 0.404 - 1TET C6 7 4.169 2.830 0.406 - 1TET C7 8 4.076 2.808 0.307 - 1TET C8 9 3.992 2.694 0.320 - 1TET C9 10 3.998 2.603 0.427 - 1TET O2 11 3.910 2.498 0.420 - 1TET C10 12 3.945 2.383 0.499 - 1TET C11 13 4.099 2.624 0.520 - 1TET C12 14 4.179 2.736 0.512 - 1TET C13 15 4.052 2.901 0.194 - 1TET C14 16 4.151 2.971 0.123 - 1TET C15 17 4.119 3.061 0.023 - 1TET C16 18 3.989 3.093 -0.011 - 1TET C17 19 3.880 3.028 0.052 - 1TET C18 20 3.908 2.936 0.160 - 1TET C19 21 3.730 3.048 0.010 - 1TET N1 22 3.715 3.142 -0.101 - 1TET C20 23 3.664 3.110 0.139 - 1TET C21 24 4.241 3.079 0.410 - 1TET C22 25 4.347 3.172 0.410 - 1TET H1 26 4.609 2.952 0.425 - 1TET H2 27 4.421 2.801 0.414 - 1TET H3 28 3.918 2.676 0.243 - 1TET H4 29 4.049 2.355 0.475 - 1TET H5 30 3.873 2.305 0.472 - 1TET H6 31 3.945 2.407 0.605 - 1TET H7 32 4.128 2.551 0.594 - 1TET H8 33 4.252 2.743 0.591 - 1TET H9 34 4.256 2.954 0.144 - 1TET H10 35 4.201 3.116 -0.025 - 1TET H11 36 3.968 3.167 -0.088 - 1TET H12 37 3.832 2.880 0.213 - 1TET H13 38 3.690 2.947 -0.009 - 1TET H14 39 3.733 3.242 -0.086 - 1TET H15 40 3.556 3.116 0.126 - 1TET H16 41 3.704 3.210 0.156 - 1TET H17 42 3.667 3.047 0.229 - 1TET H18 43 4.139 3.116 0.411 - 1TET H19 44 4.309 3.273 0.399 - 2TET C23 45 3.632 3.122 -0.210 - 2TET O3 46 3.574 3.015 -0.226 - 2TET C24 47 3.617 3.228 -0.312 - 2TET C25 48 3.697 3.342 -0.315 - 2TET C26 49 3.678 3.443 -0.412 - 2TET C27 50 3.589 3.426 -0.521 - 2TET C28 51 3.565 3.536 -0.622 - 2TET C29 52 3.661 3.633 -0.667 - 2TET C30 53 3.615 3.742 -0.744 - 2TET C31 54 3.481 3.754 -0.785 - 2TET O4 55 3.448 3.869 -0.855 - 2TET C32 56 3.346 3.855 -0.954 - 2TET C33 57 3.392 3.663 -0.742 - 2TET C34 58 3.434 3.557 -0.658 - 2TET C35 59 3.808 3.627 -0.639 - 2TET C36 60 3.888 3.517 -0.671 - 2TET C37 61 4.028 3.525 -0.672 - 2TET C38 62 4.091 3.644 -0.644 - 2TET C39 63 4.019 3.753 -0.606 - 2TET C40 64 3.880 3.747 -0.597 - 2TET C41 65 4.096 3.887 -0.589 - 2TET N2 66 4.116 3.905 -0.443 - 2TET C42 67 4.025 4.005 -0.653 - 2TET C43 68 3.519 3.306 -0.529 - 2TET C44 69 3.535 3.205 -0.426 - 2TET H20 70 3.782 3.356 -0.251 - 2TET H21 71 3.743 3.528 -0.396 - 2TET H22 72 3.700 3.799 -0.782 - 2TET H23 73 3.353 3.936 -1.027 - 2TET H24 74 3.248 3.871 -0.908 - 2TET H25 75 3.340 3.761 -1.007 - 2TET H26 76 3.286 3.678 -0.760 - 2TET H27 77 3.357 3.496 -0.613 - 2TET H28 78 3.839 3.424 -0.700 - 2TET H29 79 4.082 3.444 -0.721 - 2TET H30 80 4.199 3.648 -0.652 - 2TET H31 81 3.822 3.835 -0.571 - 2TET H32 82 4.193 3.884 -0.641 - 2TET H33 83 4.036 3.886 -0.382 - 2TET H34 84 4.000 3.994 -0.758 - 2TET H35 85 4.087 4.092 -0.631 - 2TET H36 86 3.934 4.023 -0.594 - 2TET H37 87 3.453 3.273 -0.609 - 2TET H38 88 3.479 3.112 -0.426 - 3TET C45 89 4.239 3.921 -0.378 - 3TET O5 90 4.334 3.967 -0.443 - 3TET C46 91 4.254 3.917 -0.225 - 3TET C47 92 4.377 3.952 -0.165 - 3TET C48 93 4.393 3.969 -0.030 - 3TET C49 94 4.285 3.930 0.057 - 3TET C50 95 4.289 3.946 0.206 - 3TET C51 96 4.242 3.849 0.296 - 3TET C52 97 4.242 3.888 0.433 - 3TET C53 98 4.281 4.016 0.479 - 3TET O6 99 4.264 4.047 0.615 - 3TET C54 100 4.325 4.153 0.676 - 3TET C55 101 4.329 4.109 0.388 - 3TET C56 102 4.334 4.071 0.251 - 3TET C57 103 4.201 3.714 0.255 - 3TET C58 104 4.291 3.644 0.168 - 3TET C59 105 4.256 3.513 0.130 - 3TET C60 106 4.137 3.453 0.160 - 3TET C61 107 4.045 3.528 0.230 - 3TET C62 108 4.075 3.653 0.281 - 3TET C63 109 3.907 3.463 0.248 - 3TET N3 110 3.817 3.549 0.175 - 3TET C64 111 3.868 3.471 0.396 - 3TET C65 112 4.171 3.883 0.002 - 3TET C66 113 4.150 3.894 -0.142 - 3TET H39 114 4.457 3.978 -0.234 - 3TET H40 115 4.485 4.005 0.016 - 3TET H41 116 4.197 3.819 0.503 - 3TET H42 117 4.430 4.159 0.648 - 3TET H43 118 4.335 4.138 0.784 - 3TET H44 119 4.278 4.250 0.662 - 3TET H45 120 4.357 4.211 0.409 - 3TET H46 121 4.349 4.154 0.183 - 3TET H47 122 4.390 3.672 0.132 - 3TET H48 123 4.333 3.470 0.065 - 3TET H49 124 4.116 3.356 0.115 - 3TET H50 125 3.997 3.707 0.332 - 3TET H51 126 3.912 3.359 0.214 - 3TET H52 127 3.825 3.648 0.198 - 3TET H53 128 3.950 3.444 0.463 - 3TET H54 129 3.785 3.403 0.415 - 3TET H55 130 3.828 3.569 0.419 - 3TET H56 131 4.089 3.854 0.066 - 3TET H57 132 4.051 3.871 -0.178 - 4TET C67 133 3.767 3.523 0.043 - 4TET O7 134 3.763 3.412 -0.004 - 4TET C68 135 3.723 3.643 -0.042 - 4TET C69 136 3.633 3.621 -0.150 - 4TET C70 137 3.602 3.714 -0.244 - 4TET C71 138 3.647 3.849 -0.223 - 4TET C72 139 3.601 3.960 -0.312 - 4TET C73 140 3.573 4.096 -0.271 - 4TET C74 141 3.533 4.186 -0.374 - 4TET C75 142 3.523 4.156 -0.506 - 4TET O8 143 3.490 4.255 -0.594 - 4TET C76 144 3.430 4.209 -0.719 - 4TET C77 145 3.542 4.021 -0.542 - 4TET C78 146 3.579 3.928 -0.445 - 4TET C79 147 3.575 4.142 -0.136 - 4TET C80 148 3.640 4.258 -0.100 - 4TET C81 149 3.641 4.296 0.038 - 4TET C82 150 3.567 4.220 0.131 - 4TET C83 151 3.501 4.103 0.096 - 4TET C84 152 3.505 4.068 -0.043 - 4TET C85 153 3.435 4.006 0.195 - 4TET N4 154 3.528 3.900 0.212 - 4TET C86 155 3.305 3.948 0.147 - 4TET C87 156 3.741 3.874 -0.119 - 4TET C88 157 3.777 3.772 -0.030 - 4TET H58 158 3.588 3.523 -0.163 - 4TET H59 159 3.541 3.685 -0.330 - 4TET H60 160 3.510 4.285 -0.337 - 4TET H61 161 3.500 4.156 -0.784 - 4TET H62 162 3.395 4.300 -0.769 - 4TET H63 163 3.343 4.143 -0.710 - 4TET H64 164 3.540 3.987 -0.645 - 4TET H65 165 3.600 3.828 -0.478 - 4TET H66 166 3.700 4.316 -0.169 - 4TET H67 167 3.706 4.377 0.068 - 4TET H68 168 3.564 4.257 0.232 - 4TET H69 169 3.454 3.979 -0.074 - 4TET H70 170 3.415 4.053 0.291 - 4TET H71 171 3.518 3.825 0.144 - 4TET H72 172 3.248 3.916 0.234 - 4TET H73 173 3.310 3.860 0.083 - 4TET H74 174 3.239 4.017 0.094 - 4TET H75 175 3.784 3.972 -0.106 - 4TET H76 176 3.846 3.785 0.052 - 5CAP C89 177 4.620 3.452 0.325 - 5CAP O9 178 4.562 3.357 0.417 - 5CAP H77 179 4.537 3.517 0.295 - 5CAP H78 180 4.661 3.408 0.235 - 5CAP H79 181 4.685 3.518 0.383 - 6CAP C90 182 3.860 3.978 0.506 - 6CAP C91 183 3.808 4.058 0.380 - 6CAP C92 184 3.903 4.029 0.265 - 6CAP C93 185 3.810 4.208 0.420 - 6CAP O10 186 3.671 4.019 0.354 - 6CAP C94 187 3.638 3.906 0.291 - 6CAP O11 188 3.699 3.800 0.299 - 6CAP H80 189 3.779 3.973 0.579 - 6CAP H81 190 3.940 4.028 0.564 - 6CAP H82 191 3.893 3.878 0.478 - 6CAP H83 192 3.948 3.929 0.270 - 6CAP H84 193 3.991 4.094 0.267 - 6CAP H85 194 3.852 4.041 0.168 - 6CAP H86 195 3.907 4.246 0.453 - 6CAP H87 196 3.763 4.268 0.341 - 6CAP H88 197 3.743 4.217 0.506 - 4.35703 4.35703 4.35703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 126000.0 - 197 - 1TET C1 1 3.779 2.984 0.672 - 1TET O1 2 3.685 2.924 0.728 - 1TET C2 3 3.870 2.908 0.585 - 1TET C3 4 3.841 2.783 0.529 - 1TET C4 5 3.932 2.715 0.442 - 1TET C5 6 4.047 2.780 0.399 - 1TET C6 7 4.134 2.709 0.293 - 1TET C7 8 4.177 2.774 0.175 - 1TET C8 9 4.252 2.704 0.080 - 1TET C9 10 4.299 2.575 0.101 - 1TET O2 11 4.377 2.493 0.023 - 1TET C10 12 4.465 2.552 -0.070 - 1TET C11 13 4.255 2.510 0.218 - 1TET C12 14 4.178 2.578 0.311 - 1TET C13 15 4.145 2.908 0.135 - 1TET C14 16 4.248 2.993 0.088 - 1TET C15 17 4.214 3.119 0.047 - 1TET C16 18 4.086 3.170 0.052 - 1TET C17 19 3.986 3.087 0.107 - 1TET C18 20 4.015 2.956 0.143 - 1TET C19 21 3.846 3.139 0.124 - 1TET N1 22 3.799 3.219 0.007 - 1TET C20 23 3.841 3.222 0.244 - 1TET C21 24 4.077 2.899 0.442 - 1TET C22 25 3.984 2.964 0.537 - 1TET H1 26 3.748 2.737 0.561 - 1TET H2 27 3.907 2.617 0.402 - 1TET H3 28 4.274 2.738 -0.021 - 1TET H4 29 4.407 2.629 -0.122 - 1TET H5 30 4.512 2.487 -0.145 - 1TET H6 31 4.546 2.608 -0.020 - 1TET H7 32 4.278 2.404 0.231 - 1TET H8 33 4.147 2.531 0.404 - 1TET H9 34 4.351 2.962 0.083 - 1TET H10 35 4.290 3.188 0.011 - 1TET H11 36 4.065 3.272 0.020 - 1TET H12 37 3.943 2.891 0.192 - 1TET H13 38 3.777 3.056 0.139 - 1TET H14 39 3.830 3.316 -0.002 - 1TET H15 40 3.914 3.303 0.235 - 1TET H16 41 3.855 3.158 0.333 - 1TET H17 42 3.741 3.265 0.248 - 1TET H18 43 4.167 2.953 0.412 - 1TET H19 44 4.006 3.067 0.562 - 2TET C23 45 3.728 3.171 -0.101 - 2TET O3 46 3.706 3.053 -0.108 - 2TET C24 47 3.692 3.265 -0.212 - 2TET C25 48 3.759 3.387 -0.222 - 2TET C26 49 3.730 3.469 -0.337 - 2TET C27 50 3.643 3.421 -0.442 - 2TET C28 51 3.617 3.505 -0.556 - 2TET C29 52 3.722 3.557 -0.638 - 2TET C30 53 3.685 3.641 -0.749 - 2TET C31 54 3.551 3.678 -0.771 - 2TET O4 55 3.509 3.767 -0.876 - 2TET C32 56 3.596 3.804 -0.980 - 2TET C33 57 3.454 3.619 -0.691 - 2TET C34 58 3.486 3.533 -0.590 - 2TET C35 59 3.874 3.521 -0.626 - 2TET C36 60 3.911 3.390 -0.630 - 2TET C37 61 4.045 3.357 -0.641 - 2TET C38 62 4.151 3.458 -0.656 - 2TET C39 63 4.113 3.591 -0.652 - 2TET C40 64 3.973 3.617 -0.645 - 2TET C41 65 4.216 3.695 -0.662 - 2TET N2 66 4.239 3.758 -0.536 - 2TET C42 67 4.191 3.803 -0.768 - 2TET C43 68 3.583 3.299 -0.426 - 2TET C44 69 3.614 3.219 -0.318 - 2TET H20 70 3.836 3.419 -0.152 - 2TET H21 71 3.782 3.564 -0.344 - 2TET H22 72 3.765 3.671 -0.814 - 2TET H23 73 3.678 3.869 -0.949 - 2TET H24 74 3.541 3.853 -1.059 - 2TET H25 75 3.640 3.713 -1.023 - 2TET H26 76 3.351 3.644 -0.717 - 2TET H27 77 3.403 3.495 -0.531 - 2TET H28 78 3.841 3.309 -0.615 - 2TET H29 79 4.069 3.252 -0.641 - 2TET H30 80 4.255 3.431 -0.667 - 2TET H31 81 3.930 3.716 -0.662 - 2TET H32 82 4.308 3.643 -0.690 - 2TET H33 83 4.160 3.765 -0.472 - 2TET H34 84 4.269 3.880 -0.772 - 2TET H35 85 4.107 3.872 -0.754 - 2TET H36 86 4.178 3.760 -0.867 - 2TET H37 87 3.511 3.262 -0.499 - 2TET H38 88 3.566 3.122 -0.310 - 3TET C45 89 4.355 3.820 -0.492 - 3TET O5 90 4.452 3.826 -0.565 - 3TET C46 91 4.355 3.881 -0.355 - 3TET C47 92 4.248 3.869 -0.266 - 3TET C48 93 4.241 3.927 -0.136 - 3TET C49 94 4.344 4.011 -0.095 - 3TET C50 95 4.347 4.065 0.037 - 3TET C51 96 4.320 3.978 0.148 - 3TET C52 97 4.320 4.036 0.277 - 3TET C53 98 4.334 4.173 0.295 - 3TET O6 99 4.324 4.219 0.423 - 3TET C54 100 4.322 4.359 0.454 - 3TET C55 101 4.376 4.254 0.182 - 3TET C56 102 4.386 4.196 0.062 - 3TET C57 103 4.300 3.835 0.144 - 3TET C58 104 4.398 3.750 0.095 - 3TET C59 105 4.369 3.619 0.073 - 3TET C60 106 4.252 3.562 0.112 - 3TET C61 107 4.150 3.641 0.165 - 3TET C62 108 4.178 3.779 0.178 - 3TET C63 109 4.012 3.583 0.197 - 3TET N3 110 3.911 3.665 0.148 - 3TET C64 111 3.989 3.588 0.349 - 3TET C65 112 4.453 4.031 -0.183 - 3TET C66 113 4.458 3.970 -0.311 - 3TET H39 114 4.163 3.803 -0.284 - 3TET H40 115 4.155 3.926 -0.070 - 3TET H41 116 4.301 3.973 0.364 - 3TET H42 117 4.337 4.382 0.561 - 3TET H43 118 4.219 4.393 0.439 - 3TET H44 119 4.399 4.416 0.404 - 3TET H45 120 4.403 4.359 0.183 - 3TET H46 121 4.418 4.258 -0.020 - 3TET H47 122 4.494 3.796 0.076 - 3TET H48 123 4.439 3.557 0.018 - 3TET H49 124 4.229 3.456 0.101 - 3TET H50 125 4.094 3.844 0.203 - 3TET H51 126 3.998 3.480 0.162 - 3TET H52 127 3.919 3.765 0.168 - 3TET H53 128 3.989 3.688 0.391 - 3TET H54 129 4.059 3.527 0.408 - 3TET H55 130 3.887 3.553 0.369 - 3TET H56 131 4.536 4.097 -0.158 - 3TET H57 132 4.535 3.995 -0.384 - 4TET C67 133 3.798 3.622 0.075 - 4TET O7 134 3.778 3.501 0.077 - 4TET C68 135 3.710 3.708 -0.006 - 4TET C69 136 3.581 3.661 -0.052 - 4TET C70 137 3.497 3.746 -0.121 - 4TET C71 138 3.527 3.880 -0.159 - 4TET C72 139 3.441 3.958 -0.240 - 4TET C73 140 3.409 4.094 -0.215 - 4TET C74 141 3.336 4.172 -0.304 - 4TET C75 142 3.279 4.109 -0.421 - 4TET O8 143 3.207 4.196 -0.500 - 4TET C76 144 3.100 4.136 -0.585 - 4TET C77 145 3.290 3.973 -0.437 - 4TET C78 146 3.372 3.895 -0.351 - 4TET C79 147 3.450 4.170 -0.090 - 4TET C80 148 3.516 4.290 -0.096 - 4TET C81 149 3.561 4.362 0.020 - 4TET C82 150 3.560 4.296 0.146 - 4TET C83 151 3.506 4.162 0.149 - 4TET C84 152 3.448 4.106 0.035 - 4TET C85 153 3.513 4.087 0.277 - 4TET N4 154 3.617 3.984 0.258 - 4TET C86 155 3.383 4.015 0.328 - 4TET C87 156 3.654 3.919 -0.119 - 4TET C88 157 3.750 3.840 -0.044 - 4TET H58 158 3.541 3.561 -0.035 - 4TET H59 159 3.401 3.704 -0.149 - 4TET H60 160 3.316 4.276 -0.286 - 4TET H61 161 3.056 4.209 -0.655 - 4TET H62 162 3.012 4.099 -0.532 - 4TET H63 163 3.147 4.058 -0.645 - 4TET H64 164 3.252 3.924 -0.526 - 4TET H65 165 3.391 3.790 -0.374 - 4TET H66 166 3.531 4.336 -0.193 - 4TET H67 167 3.614 4.457 0.014 - 4TET H68 168 3.599 4.343 0.235 - 4TET H69 169 3.405 4.007 0.047 - 4TET H70 170 3.548 4.158 0.353 - 4TET H71 171 3.620 3.926 0.174 - 4TET H72 172 3.352 3.937 0.257 - 4TET H73 173 3.295 4.079 0.341 - 4TET H74 174 3.406 3.974 0.427 - 4TET H75 175 3.682 4.019 -0.152 - 4TET H76 176 3.849 3.877 -0.022 - 5CAP C89 177 3.718 3.187 0.791 - 5CAP O9 178 3.814 3.111 0.708 - 5CAP H77 179 3.654 3.247 0.725 - 5CAP H78 180 3.772 3.267 0.841 - 5CAP H79 181 3.661 3.126 0.862 - 6CAP C90 182 3.837 4.176 0.620 - 6CAP C91 183 3.858 4.080 0.506 - 6CAP C92 184 3.898 3.950 0.564 - 6CAP C93 185 3.974 4.138 0.417 - 6CAP O10 186 3.734 4.065 0.435 - 6CAP C94 187 3.732 3.986 0.324 - 6CAP O11 188 3.818 3.907 0.283 - 6CAP H80 189 3.925 4.185 0.685 - 6CAP H81 190 3.758 4.138 0.685 - 6CAP H82 191 3.803 4.272 0.581 - 6CAP H83 192 3.935 3.876 0.492 - 6CAP H84 193 3.808 3.906 0.610 - 6CAP H85 194 3.968 3.962 0.647 - 6CAP H86 195 4.062 4.173 0.473 - 6CAP H87 196 4.005 4.068 0.339 - 6CAP H88 197 3.937 4.225 0.362 - 4.36007 4.36007 4.36007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 128000.0 - 197 - 1TET C1 1 3.855 2.964 0.727 - 1TET O1 2 3.897 3.079 0.760 - 1TET C2 3 3.935 2.879 0.636 - 1TET C3 4 3.898 2.751 0.601 - 1TET C4 5 3.952 2.686 0.494 - 1TET C5 6 4.066 2.749 0.435 - 1TET C6 7 4.146 2.678 0.326 - 1TET C7 8 4.185 2.746 0.207 - 1TET C8 9 4.268 2.684 0.115 - 1TET C9 10 4.301 2.551 0.132 - 1TET O2 11 4.373 2.497 0.026 - 1TET C10 12 4.435 2.371 0.040 - 1TET C11 13 4.255 2.480 0.242 - 1TET C12 14 4.182 2.545 0.339 - 1TET C13 15 4.147 2.883 0.169 - 1TET C14 16 4.248 2.983 0.165 - 1TET C15 17 4.211 3.112 0.141 - 1TET C16 18 4.078 3.143 0.109 - 1TET C17 19 3.977 3.045 0.102 - 1TET C18 20 4.015 2.913 0.131 - 1TET C19 21 3.831 3.087 0.077 - 1TET N1 22 3.825 3.174 -0.036 - 1TET C20 23 3.780 3.157 0.203 - 1TET C21 24 4.119 2.865 0.481 - 1TET C22 25 4.050 2.936 0.576 - 1TET H1 26 3.818 2.702 0.654 - 1TET H2 27 3.910 2.597 0.450 - 1TET H3 28 4.308 2.741 0.032 - 1TET H4 29 4.366 2.285 0.039 - 1TET H5 30 4.487 2.366 0.136 - 1TET H6 31 4.519 2.354 -0.029 - 1TET H7 32 4.284 2.375 0.255 - 1TET H8 33 4.152 2.489 0.428 - 1TET H9 34 4.350 2.953 0.189 - 1TET H10 35 4.277 3.199 0.142 - 1TET H11 36 4.063 3.245 0.075 - 1TET H12 37 3.935 2.840 0.144 - 1TET H13 38 3.768 2.998 0.067 - 1TET H14 39 3.833 3.273 -0.012 - 1TET H15 40 3.673 3.173 0.194 - 1TET H16 41 3.828 3.252 0.226 - 1TET H17 42 3.797 3.089 0.288 - 1TET H18 43 4.215 2.900 0.443 - 1TET H19 44 4.097 3.031 0.598 - 2TET C23 45 3.768 3.147 -0.156 - 2TET O3 46 3.766 3.032 -0.196 - 2TET C24 47 3.734 3.256 -0.249 - 2TET C25 48 3.799 3.384 -0.250 - 2TET C26 49 3.761 3.478 -0.348 - 2TET C27 50 3.669 3.449 -0.446 - 2TET C28 51 3.621 3.543 -0.546 - 2TET C29 52 3.705 3.584 -0.648 - 2TET C30 53 3.665 3.685 -0.738 - 2TET C31 54 3.529 3.737 -0.732 - 2TET O4 55 3.476 3.833 -0.813 - 2TET C32 56 3.558 3.898 -0.910 - 2TET C33 57 3.446 3.685 -0.633 - 2TET C34 58 3.489 3.586 -0.544 - 2TET C35 59 3.844 3.537 -0.667 - 2TET C36 60 3.876 3.400 -0.696 - 2TET C37 61 4.004 3.368 -0.737 - 2TET C38 62 4.101 3.471 -0.750 - 2TET C39 63 4.077 3.610 -0.725 - 2TET C40 64 3.945 3.639 -0.681 - 2TET C41 65 4.183 3.723 -0.727 - 2TET N2 66 4.184 3.786 -0.595 - 2TET C42 67 4.141 3.840 -0.819 - 2TET C43 68 3.604 3.325 -0.449 - 2TET C44 69 3.647 3.227 -0.355 - 2TET H20 70 3.869 3.423 -0.177 - 2TET H21 71 3.800 3.579 -0.346 - 2TET H22 72 3.737 3.728 -0.806 - 2TET H23 73 3.491 3.946 -0.981 - 2TET H24 74 3.627 3.825 -0.955 - 2TET H25 75 3.625 3.970 -0.863 - 2TET H26 76 3.343 3.719 -0.643 - 2TET H27 77 3.421 3.554 -0.467 - 2TET H28 78 3.811 3.317 -0.673 - 2TET H29 79 4.025 3.263 -0.757 - 2TET H30 80 4.206 3.444 -0.763 - 2TET H31 81 3.928 3.744 -0.660 - 2TET H32 82 4.282 3.687 -0.752 - 2TET H33 83 4.108 3.766 -0.529 - 2TET H34 84 4.109 3.802 -0.915 - 2TET H35 85 4.228 3.904 -0.832 - 2TET H36 86 4.060 3.896 -0.770 - 2TET H37 87 3.531 3.299 -0.524 - 2TET H38 88 3.606 3.128 -0.375 - 3TET C45 89 4.290 3.854 -0.543 - 3TET O5 90 4.384 3.874 -0.618 - 3TET C46 91 4.298 3.910 -0.406 - 3TET C47 92 4.186 3.895 -0.323 - 3TET C48 93 4.187 3.961 -0.201 - 3TET C49 94 4.296 4.016 -0.142 - 3TET C50 95 4.288 4.080 -0.008 - 3TET C51 96 4.266 4.003 0.108 - 3TET C52 97 4.272 4.073 0.238 - 3TET C53 98 4.285 4.215 0.237 - 3TET O6 99 4.287 4.278 0.362 - 3TET C54 100 4.295 4.425 0.370 - 3TET C55 101 4.300 4.285 0.123 - 3TET C56 102 4.310 4.220 0.004 - 3TET C57 103 4.254 3.853 0.109 - 3TET C58 104 4.343 3.771 0.041 - 3TET C59 105 4.321 3.631 0.041 - 3TET C60 106 4.216 3.576 0.106 - 3TET C61 107 4.125 3.655 0.182 - 3TET C62 108 4.151 3.794 0.184 - 3TET C63 109 4.009 3.590 0.246 - 3TET N3 110 3.891 3.655 0.188 - 3TET C64 111 4.011 3.615 0.398 - 3TET C65 112 4.416 4.035 -0.224 - 3TET C66 113 4.412 3.986 -0.361 - 3TET H39 114 4.093 3.848 -0.354 - 3TET H40 115 4.091 3.954 -0.152 - 3TET H41 116 4.262 4.012 0.327 - 3TET H42 117 4.301 4.451 0.476 - 3TET H43 118 4.205 4.471 0.330 - 3TET H44 119 4.383 4.464 0.318 - 3TET H45 120 4.305 4.393 0.109 - 3TET H46 121 4.322 4.281 -0.084 - 3TET H47 122 4.426 3.814 -0.016 - 3TET H48 123 4.395 3.575 -0.016 - 3TET H49 124 4.201 3.470 0.097 - 3TET H50 125 4.084 3.853 0.246 - 3TET H51 126 4.005 3.483 0.224 - 3TET H52 127 3.882 3.754 0.212 - 3TET H53 128 3.982 3.718 0.418 - 3TET H54 129 4.107 3.587 0.442 - 3TET H55 130 3.938 3.551 0.449 - 3TET H56 131 4.496 4.098 -0.186 - 3TET H57 132 4.502 3.990 -0.421 - 4TET C67 133 3.826 3.605 0.078 - 4TET O7 134 3.830 3.484 0.057 - 4TET C68 135 3.753 3.699 -0.013 - 4TET C69 136 3.647 3.652 -0.089 - 4TET C70 137 3.569 3.742 -0.170 - 4TET C71 138 3.612 3.878 -0.178 - 4TET C72 139 3.532 3.979 -0.253 - 4TET C73 140 3.495 4.106 -0.202 - 4TET C74 141 3.428 4.197 -0.295 - 4TET C75 142 3.386 4.153 -0.425 - 4TET O8 143 3.318 4.246 -0.497 - 4TET C76 144 3.254 4.186 -0.608 - 4TET C77 145 3.416 4.023 -0.465 - 4TET C78 146 3.500 3.945 -0.387 - 4TET C79 147 3.514 4.153 -0.059 - 4TET C80 148 3.541 4.294 -0.034 - 4TET C81 149 3.551 4.340 0.093 - 4TET C82 150 3.533 4.257 0.204 - 4TET C83 151 3.504 4.116 0.184 - 4TET C84 152 3.495 4.070 0.053 - 4TET C85 153 3.496 4.021 0.305 - 4TET N4 154 3.619 3.942 0.297 - 4TET C86 155 3.374 3.925 0.307 - 4TET C87 156 3.728 3.915 -0.114 - 4TET C88 157 3.797 3.828 -0.037 - 4TET H58 158 3.618 3.546 -0.081 - 4TET H59 159 3.485 3.700 -0.224 - 4TET H60 160 3.403 4.300 -0.272 - 4TET H61 161 3.180 4.108 -0.587 - 4TET H62 162 3.309 4.132 -0.686 - 4TET H63 163 3.199 4.265 -0.656 - 4TET H64 164 3.377 3.981 -0.557 - 4TET H65 165 3.526 3.850 -0.430 - 4TET H66 166 3.549 4.363 -0.117 - 4TET H67 167 3.573 4.445 0.110 - 4TET H68 168 3.538 4.277 0.310 - 4TET H69 169 3.467 3.966 0.038 - 4TET H70 170 3.498 4.085 0.393 - 4TET H71 171 3.619 3.869 0.226 - 4TET H72 172 3.365 3.857 0.222 - 4TET H73 173 3.285 3.989 0.305 - 4TET H74 174 3.387 3.866 0.399 - 4TET H75 175 3.771 4.014 -0.131 - 4TET H76 176 3.889 3.856 0.015 - 5CAP C89 177 3.641 3.000 0.815 - 5CAP O9 178 3.743 2.905 0.780 - 5CAP H77 179 3.543 2.952 0.802 - 5CAP H78 180 3.636 3.087 0.748 - 5CAP H79 181 3.659 3.036 0.917 - 6CAP C90 182 3.957 4.189 0.437 - 6CAP C91 183 3.844 4.125 0.518 - 6CAP C92 184 3.798 4.242 0.615 - 6CAP C93 185 3.896 4.019 0.615 - 6CAP O10 186 3.731 4.086 0.447 - 6CAP C94 187 3.736 3.988 0.354 - 6CAP O11 188 3.837 3.923 0.317 - 6CAP H80 189 3.995 4.115 0.367 - 6CAP H81 190 4.043 4.230 0.491 - 6CAP H82 191 3.924 4.274 0.377 - 6CAP H83 192 3.710 4.208 0.669 - 6CAP H84 193 3.777 4.331 0.554 - 6CAP H85 194 3.874 4.270 0.688 - 6CAP H86 195 3.807 3.970 0.655 - 6CAP H87 196 3.951 3.943 0.558 - 6CAP H88 197 3.964 4.056 0.692 - 4.37924 4.37924 4.37924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 138000.0 - 197 - 1TET C1 1 3.862 3.006 0.695 - 1TET O1 2 3.937 3.070 0.768 - 1TET C2 3 3.937 2.916 0.600 - 1TET C3 4 4.073 2.918 0.579 - 1TET C4 5 4.134 2.843 0.480 - 1TET C5 6 4.054 2.753 0.401 - 1TET C6 7 4.113 2.663 0.295 - 1TET C7 8 4.173 2.707 0.174 - 1TET C8 9 4.226 2.607 0.086 - 1TET C9 10 4.243 2.471 0.122 - 1TET O2 11 4.297 2.381 0.027 - 1TET C10 12 4.301 2.242 0.069 - 1TET C11 13 4.187 2.435 0.246 - 1TET C12 14 4.121 2.526 0.327 - 1TET C13 15 4.173 2.846 0.123 - 1TET C14 16 4.283 2.899 0.051 - 1TET C15 17 4.273 3.030 0.000 - 1TET C16 18 4.157 3.106 0.024 - 1TET C17 19 4.044 3.055 0.091 - 1TET C18 20 4.059 2.920 0.141 - 1TET C19 21 3.906 3.118 0.117 - 1TET N1 22 3.863 3.202 0.001 - 1TET C20 23 3.919 3.209 0.236 - 1TET C21 24 3.911 2.751 0.415 - 1TET C22 25 3.856 2.836 0.517 - 1TET H1 26 4.133 2.994 0.627 - 1TET H2 27 4.242 2.845 0.465 - 1TET H3 28 4.254 2.635 -0.014 - 1TET H4 29 4.203 2.200 0.094 - 1TET H5 30 4.370 2.237 0.153 - 1TET H6 31 4.345 2.184 -0.013 - 1TET H7 32 4.187 2.334 0.286 - 1TET H8 33 4.091 2.493 0.427 - 1TET H9 34 4.380 2.852 0.042 - 1TET H10 35 4.370 3.068 -0.034 - 1TET H11 36 4.152 3.208 -0.013 - 1TET H12 37 3.972 2.884 0.195 - 1TET H13 38 3.827 3.043 0.131 - 1TET H14 39 3.869 3.302 0.016 - 1TET H15 40 3.830 3.269 0.249 - 1TET H16 41 3.995 3.285 0.212 - 1TET H17 42 3.943 3.150 0.324 - 1TET H18 43 3.851 2.681 0.357 - 1TET H19 44 3.748 2.841 0.530 - 2TET C23 45 3.792 3.160 -0.108 - 2TET O3 46 3.755 3.042 -0.112 - 2TET C24 47 3.734 3.252 -0.213 - 2TET C25 48 3.802 3.374 -0.240 - 2TET C26 49 3.753 3.455 -0.338 - 2TET C27 50 3.652 3.411 -0.427 - 2TET C28 51 3.611 3.503 -0.535 - 2TET C29 52 3.702 3.576 -0.618 - 2TET C30 53 3.645 3.665 -0.712 - 2TET C31 54 3.509 3.679 -0.736 - 2TET O4 55 3.449 3.759 -0.827 - 2TET C32 56 3.522 3.846 -0.906 - 2TET C33 57 3.431 3.609 -0.651 - 2TET C34 58 3.468 3.529 -0.546 - 2TET C35 59 3.848 3.553 -0.622 - 2TET C36 60 3.904 3.422 -0.630 - 2TET C37 61 4.042 3.406 -0.643 - 2TET C38 62 4.126 3.522 -0.652 - 2TET C39 63 4.073 3.651 -0.640 - 2TET C40 64 3.937 3.661 -0.619 - 2TET C41 65 4.153 3.778 -0.664 - 2TET N2 66 4.138 3.865 -0.548 - 2TET C42 67 4.116 3.844 -0.804 - 2TET C43 68 3.588 3.289 -0.409 - 2TET C44 69 3.630 3.209 -0.303 - 2TET H20 70 3.881 3.404 -0.174 - 2TET H21 71 3.798 3.553 -0.351 - 2TET H22 72 3.710 3.730 -0.770 - 2TET H23 73 3.466 3.892 -0.988 - 2TET H24 74 3.608 3.791 -0.948 - 2TET H25 75 3.561 3.927 -0.845 - 2TET H26 76 3.326 3.619 -0.675 - 2TET H27 77 3.399 3.491 -0.471 - 2TET H28 78 3.850 3.327 -0.630 - 2TET H29 79 4.082 3.306 -0.654 - 2TET H30 80 4.230 3.505 -0.679 - 2TET H31 81 3.898 3.761 -0.608 - 2TET H32 82 4.257 3.746 -0.668 - 2TET H33 83 4.068 3.833 -0.482 - 2TET H34 84 4.180 3.933 -0.815 - 2TET H35 85 4.011 3.868 -0.817 - 2TET H36 86 4.129 3.772 -0.886 - 2TET H37 87 3.524 3.260 -0.492 - 2TET H38 88 3.582 3.112 -0.295 - 3TET C45 89 4.227 3.962 -0.513 - 3TET O5 90 4.312 4.009 -0.588 - 3TET C46 91 4.219 4.021 -0.372 - 3TET C47 92 4.317 4.101 -0.322 - 3TET C48 93 4.331 4.142 -0.192 - 3TET C49 94 4.224 4.111 -0.109 - 3TET C50 95 4.241 4.147 0.031 - 3TET C51 96 4.254 4.052 0.136 - 3TET C52 97 4.273 4.095 0.265 - 3TET C53 98 4.281 4.228 0.303 - 3TET O6 99 4.299 4.262 0.431 - 3TET C54 100 4.404 4.352 0.454 - 3TET C55 101 4.256 4.320 0.202 - 3TET C56 102 4.235 4.285 0.066 - 3TET C57 103 4.243 3.910 0.118 - 3TET C58 104 4.322 3.833 0.023 - 3TET C59 105 4.318 3.688 0.008 - 3TET C60 106 4.231 3.620 0.092 - 3TET C61 107 4.149 3.685 0.187 - 3TET C62 108 4.151 3.828 0.190 - 3TET C63 109 4.043 3.598 0.250 - 3TET N3 110 3.917 3.650 0.201 - 3TET C64 111 4.046 3.600 0.401 - 3TET C65 112 4.122 4.031 -0.152 - 3TET C66 113 4.119 3.987 -0.283 - 3TET H39 114 4.401 4.128 -0.386 - 3TET H40 115 4.419 4.202 -0.165 - 3TET H41 116 4.283 4.020 0.343 - 3TET H42 117 4.408 4.377 0.560 - 3TET H43 118 4.392 4.445 0.398 - 3TET H44 119 4.497 4.303 0.421 - 3TET H45 120 4.270 4.426 0.224 - 3TET H46 121 4.216 4.371 0.003 - 3TET H47 122 4.388 3.879 -0.049 - 3TET H48 123 4.368 3.636 -0.073 - 3TET H49 124 4.224 3.513 0.091 - 3TET H50 125 4.077 3.882 0.250 - 3TET H51 126 4.052 3.491 0.226 - 3TET H52 127 3.903 3.750 0.213 - 3TET H53 128 4.138 3.570 0.451 - 3TET H54 129 3.961 3.544 0.441 - 3TET H55 130 4.019 3.703 0.427 - 3TET H56 131 4.041 4.001 -0.086 - 3TET H57 132 4.042 3.916 -0.308 - 4TET C67 133 3.847 3.590 0.095 - 4TET O7 134 3.848 3.469 0.073 - 4TET C68 135 3.768 3.684 0.004 - 4TET C69 136 3.660 3.638 -0.073 - 4TET C70 137 3.591 3.722 -0.158 - 4TET C71 138 3.629 3.855 -0.165 - 4TET C72 139 3.563 3.948 -0.263 - 4TET C73 140 3.517 4.084 -0.236 - 4TET C74 141 3.451 4.156 -0.333 - 4TET C75 142 3.424 4.104 -0.457 - 4TET O8 143 3.356 4.193 -0.538 - 4TET C76 144 3.343 4.156 -0.678 - 4TET C77 145 3.468 3.977 -0.487 - 4TET C78 146 3.540 3.900 -0.396 - 4TET C79 147 3.519 4.144 -0.096 - 4TET C80 148 3.554 4.282 -0.077 - 4TET C81 149 3.564 4.327 0.049 - 4TET C82 150 3.547 4.245 0.160 - 4TET C83 151 3.499 4.113 0.147 - 4TET C84 152 3.491 4.061 0.017 - 4TET C85 153 3.472 4.031 0.273 - 4TET N4 154 3.577 3.933 0.284 - 4TET C86 155 3.331 3.959 0.281 - 4TET C87 156 3.733 3.898 -0.087 - 4TET C88 157 3.802 3.814 0.001 - 4TET H58 158 3.635 3.533 -0.071 - 4TET H59 159 3.511 3.681 -0.219 - 4TET H60 160 3.410 4.255 -0.315 - 4TET H61 161 3.438 4.140 -0.728 - 4TET H62 162 3.297 4.234 -0.741 - 4TET H63 163 3.278 4.068 -0.691 - 4TET H64 164 3.447 3.923 -0.579 - 4TET H65 165 3.572 3.798 -0.418 - 4TET H66 166 3.561 4.345 -0.165 - 4TET H67 167 3.582 4.434 0.060 - 4TET H68 168 3.564 4.281 0.261 - 4TET H69 169 3.456 3.959 0.007 - 4TET H70 170 3.471 4.100 0.358 - 4TET H71 171 3.593 3.862 0.211 - 4TET H72 172 3.305 3.894 0.196 - 4TET H73 173 3.254 4.037 0.285 - 4TET H74 174 3.316 3.899 0.372 - 4TET H75 175 3.760 4.003 -0.097 - 4TET H76 176 3.879 3.854 0.068 - 5CAP C89 177 3.667 3.118 0.774 - 5CAP O9 178 3.731 3.013 0.690 - 5CAP H77 179 3.692 3.112 0.881 - 5CAP H78 180 3.559 3.109 0.760 - 5CAP H79 181 3.700 3.218 0.744 - 6CAP C90 182 3.819 4.233 0.558 - 6CAP C91 183 3.843 4.110 0.478 - 6CAP C92 184 3.897 3.992 0.564 - 6CAP C93 185 3.952 4.139 0.381 - 6CAP O10 186 3.716 4.077 0.407 - 6CAP C94 187 3.694 3.959 0.346 - 6CAP O11 188 3.769 3.871 0.337 - 6CAP H80 189 3.750 4.211 0.641 - 6CAP H81 190 3.765 4.305 0.496 - 6CAP H82 191 3.913 4.278 0.592 - 6CAP H83 192 3.940 3.907 0.510 - 6CAP H84 193 3.814 3.955 0.623 - 6CAP H85 194 3.978 4.024 0.631 - 6CAP H86 195 4.046 4.159 0.434 - 6CAP H87 196 3.970 4.055 0.312 - 6CAP H88 197 3.928 4.224 0.317 - 4.38060 4.38060 4.38060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 150000.0 - 197 - 1TET C1 1 4.408 2.718 0.623 - 1TET O1 2 4.525 2.680 0.621 - 1TET C2 3 4.323 2.673 0.510 - 1TET C3 4 4.189 2.686 0.522 - 1TET C4 5 4.107 2.660 0.407 - 1TET C5 6 4.171 2.614 0.286 - 1TET C6 7 4.091 2.599 0.170 - 1TET C7 8 4.030 2.712 0.106 - 1TET C8 9 3.949 2.693 -0.007 - 1TET C9 10 3.937 2.561 -0.068 - 1TET O2 11 3.869 2.534 -0.183 - 1TET C10 12 3.793 2.636 -0.258 - 1TET C11 13 4.004 2.457 -0.006 - 1TET C12 14 4.075 2.471 0.110 - 1TET C13 15 4.053 2.859 0.141 - 1TET C14 16 4.183 2.907 0.168 - 1TET C15 17 4.210 3.035 0.205 - 1TET C16 18 4.108 3.125 0.208 - 1TET C17 19 3.974 3.089 0.182 - 1TET C18 20 3.948 2.954 0.153 - 1TET C19 21 3.855 3.181 0.207 - 1TET N1 22 3.815 3.243 0.081 - 1TET C20 23 3.885 3.288 0.318 - 1TET C21 24 4.309 2.588 0.286 - 1TET C22 25 4.384 2.620 0.396 - 1TET H1 26 4.133 2.732 0.602 - 1TET H2 27 4.001 2.679 0.396 - 1TET H3 28 3.901 2.781 -0.048 - 1TET H4 29 3.764 2.586 -0.351 - 1TET H5 30 3.864 2.717 -0.275 - 1TET H6 31 3.702 2.669 -0.206 - 1TET H7 32 4.009 2.363 -0.060 - 1TET H8 33 4.120 2.381 0.151 - 1TET H9 34 4.269 2.840 0.168 - 1TET H10 35 4.313 3.066 0.216 - 1TET H11 36 4.137 3.227 0.233 - 1TET H12 37 3.853 2.908 0.127 - 1TET H13 38 3.771 3.126 0.251 - 1TET H14 39 3.847 3.337 0.062 - 1TET H15 40 3.930 3.249 0.409 - 1TET H16 41 3.792 3.338 0.350 - 1TET H17 42 3.944 3.369 0.273 - 1TET H18 43 4.363 2.542 0.203 - 1TET H19 44 4.491 2.613 0.391 - 2TET C23 45 3.730 3.188 -0.014 - 2TET O3 46 3.677 3.078 0.009 - 2TET C24 47 3.700 3.262 -0.144 - 2TET C25 48 3.623 3.209 -0.242 - 2TET C26 49 3.581 3.283 -0.359 - 2TET C27 50 3.641 3.407 -0.381 - 2TET C28 51 3.616 3.476 -0.515 - 2TET C29 52 3.724 3.526 -0.594 - 2TET C30 53 3.680 3.595 -0.714 - 2TET C31 54 3.545 3.591 -0.758 - 2TET O4 55 3.517 3.677 -0.864 - 2TET C32 56 3.371 3.689 -0.894 - 2TET C33 57 3.448 3.529 -0.677 - 2TET C34 58 3.483 3.484 -0.552 - 2TET C35 59 3.867 3.510 -0.573 - 2TET C36 60 3.911 3.375 -0.532 - 2TET C37 61 4.047 3.341 -0.530 - 2TET C38 62 4.141 3.439 -0.547 - 2TET C39 63 4.108 3.572 -0.559 - 2TET C40 64 3.969 3.606 -0.585 - 2TET C41 65 4.223 3.672 -0.553 - 2TET N2 66 4.226 3.734 -0.428 - 2TET C42 67 4.212 3.776 -0.663 - 2TET C43 68 3.729 3.458 -0.283 - 2TET C44 69 3.754 3.387 -0.165 - 2TET H20 70 3.584 3.110 -0.225 - 2TET H21 71 3.510 3.242 -0.431 - 2TET H22 72 3.747 3.645 -0.782 - 2TET H23 73 3.315 3.597 -0.909 - 2TET H24 74 3.369 3.746 -0.988 - 2TET H25 75 3.323 3.748 -0.816 - 2TET H26 76 3.343 3.533 -0.705 - 2TET H27 77 3.405 3.458 -0.481 - 2TET H28 78 3.845 3.292 -0.512 - 2TET H29 79 4.085 3.244 -0.501 - 2TET H30 80 4.244 3.405 -0.539 - 2TET H31 81 3.939 3.705 -0.617 - 2TET H32 82 4.313 3.616 -0.579 - 2TET H33 83 4.166 3.702 -0.352 - 2TET H34 84 4.201 3.726 -0.759 - 2TET H35 85 4.300 3.842 -0.664 - 2TET H36 86 4.121 3.837 -0.650 - 2TET H37 87 3.777 3.555 -0.293 - 2TET H38 88 3.826 3.433 -0.098 - 3TET C45 89 4.331 3.814 -0.378 - 3TET O5 90 4.439 3.811 -0.436 - 3TET C46 91 4.319 3.891 -0.251 - 3TET C47 92 4.429 3.964 -0.202 - 3TET C48 93 4.428 4.031 -0.078 - 3TET C49 94 4.312 4.038 -0.006 - 3TET C50 95 4.301 4.116 0.124 - 3TET C51 96 4.250 4.056 0.246 - 3TET C52 97 4.242 4.130 0.359 - 3TET C53 98 4.284 4.265 0.360 - 3TET O6 99 4.271 4.352 0.471 - 3TET C54 100 4.217 4.300 0.595 - 3TET C55 101 4.343 4.315 0.250 - 3TET C56 102 4.345 4.242 0.130 - 3TET C57 103 4.224 3.913 0.253 - 3TET C58 104 4.321 3.815 0.213 - 3TET C59 105 4.292 3.679 0.219 - 3TET C60 106 4.173 3.637 0.274 - 3TET C61 107 4.074 3.735 0.304 - 3TET C62 108 4.101 3.872 0.304 - 3TET C63 109 3.939 3.693 0.343 - 3TET N3 110 3.847 3.740 0.244 - 3TET C64 111 3.884 3.737 0.485 - 3TET C65 112 4.201 3.971 -0.051 - 3TET C66 113 4.206 3.892 -0.168 - 3TET H39 114 4.520 3.962 -0.260 - 3TET H40 115 4.522 4.069 -0.040 - 3TET H41 116 4.202 4.082 0.447 - 3TET H42 117 4.192 4.383 0.662 - 3TET H43 118 4.288 4.242 0.652 - 3TET H44 119 4.122 4.251 0.568 - 3TET H45 120 4.392 4.413 0.254 - 3TET H46 121 4.377 4.290 0.039 - 3TET H47 122 4.425 3.838 0.189 - 3TET H48 123 4.368 3.610 0.181 - 3TET H49 124 4.153 3.531 0.271 - 3TET H50 125 4.019 3.942 0.320 - 3TET H51 126 3.936 3.583 0.339 - 3TET H52 127 3.810 3.835 0.253 - 3TET H53 128 3.808 3.671 0.525 - 3TET H54 129 3.839 3.837 0.488 - 3TET H55 130 3.965 3.742 0.559 - 3TET H56 131 4.110 3.970 0.009 - 3TET H57 132 4.124 3.830 -0.203 - 4TET C67 133 3.789 3.674 0.136 - 4TET O7 134 3.793 3.551 0.136 - 4TET C68 135 3.726 3.746 0.026 - 4TET C69 136 3.638 3.688 -0.056 - 4TET C70 137 3.593 3.749 -0.173 - 4TET C71 138 3.615 3.883 -0.199 - 4TET C72 139 3.568 3.945 -0.325 - 4TET C73 140 3.521 4.078 -0.329 - 4TET C74 141 3.469 4.128 -0.452 - 4TET C75 142 3.462 4.064 -0.568 - 4TET O8 143 3.418 4.141 -0.676 - 4TET C76 144 3.442 4.090 -0.811 - 4TET C77 145 3.502 3.932 -0.569 - 4TET C78 146 3.559 3.879 -0.446 - 4TET C79 147 3.520 4.172 -0.209 - 4TET C80 148 3.587 4.294 -0.215 - 4TET C81 149 3.591 4.377 -0.105 - 4TET C82 150 3.523 4.342 0.011 - 4TET C83 151 3.464 4.215 0.025 - 4TET C84 152 3.454 4.135 -0.092 - 4TET C85 153 3.410 4.167 0.161 - 4TET N4 154 3.497 4.059 0.218 - 4TET C86 155 3.267 4.106 0.150 - 4TET C87 156 3.700 3.945 -0.107 - 4TET C88 157 3.755 3.879 0.006 - 4TET H58 158 3.601 3.587 -0.040 - 4TET H59 159 3.535 3.685 -0.240 - 4TET H60 160 3.442 4.233 -0.445 - 4TET H61 161 3.409 3.989 -0.836 - 4TET H62 162 3.547 4.088 -0.839 - 4TET H63 163 3.385 4.156 -0.876 - 4TET H64 164 3.495 3.874 -0.661 - 4TET H65 165 3.576 3.771 -0.441 - 4TET H66 166 3.627 4.337 -0.306 - 4TET H67 167 3.650 4.466 -0.122 - 4TET H68 168 3.523 4.414 0.093 - 4TET H69 169 3.409 4.037 -0.097 - 4TET H70 170 3.399 4.255 0.224 - 4TET H71 171 3.502 3.969 0.172 - 4TET H72 172 3.205 4.184 0.105 - 4TET H73 173 3.218 4.091 0.247 - 4TET H74 174 3.266 4.010 0.099 - 4TET H75 175 3.727 4.051 -0.110 - 4TET H76 176 3.827 3.937 0.063 - 5CAP C89 177 4.442 2.820 0.827 - 5CAP O9 178 4.354 2.784 0.726 - 5CAP H77 179 4.484 2.730 0.874 - 5CAP H78 180 4.392 2.878 0.905 - 5CAP H79 181 4.528 2.877 0.789 - 6CAP C90 182 3.713 4.270 0.490 - 6CAP C91 183 3.757 4.276 0.348 - 6CAP C92 184 3.895 4.212 0.333 - 6CAP C93 185 3.769 4.423 0.300 - 6CAP O10 186 3.653 4.225 0.264 - 6CAP C94 187 3.623 4.093 0.264 - 6CAP O11 188 3.695 3.997 0.287 - 6CAP H80 189 3.675 4.171 0.517 - 6CAP H81 190 3.627 4.337 0.501 - 6CAP H82 191 3.796 4.306 0.551 - 6CAP H83 192 3.911 4.162 0.237 - 6CAP H84 193 3.902 4.133 0.408 - 6CAP H85 194 3.969 4.286 0.363 - 6CAP H86 195 3.676 4.480 0.297 - 6CAP H87 196 3.837 4.476 0.367 - 6CAP H88 197 3.816 4.431 0.201 - 4.37052 4.37052 4.37052 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 170000.0 - 197 - 1TET C1 1 4.278 2.904 0.810 - 1TET O1 2 4.203 2.982 0.853 - 1TET C2 3 4.243 2.845 0.675 - 1TET C3 4 4.137 2.888 0.598 - 1TET C4 5 4.106 2.834 0.481 - 1TET C5 6 4.185 2.737 0.427 - 1TET C6 7 4.135 2.663 0.302 - 1TET C7 8 4.055 2.722 0.195 - 1TET C8 9 4.000 2.634 0.101 - 1TET C9 10 4.047 2.500 0.090 - 1TET O2 11 4.013 2.416 -0.013 - 1TET C10 12 3.984 2.482 -0.136 - 1TET C11 13 4.120 2.446 0.190 - 1TET C12 14 4.167 2.524 0.295 - 1TET C13 15 4.048 2.866 0.174 - 1TET C14 16 4.161 2.950 0.172 - 1TET C15 17 4.149 3.087 0.134 - 1TET C16 18 4.025 3.139 0.102 - 1TET C17 19 3.906 3.056 0.104 - 1TET C18 20 3.922 2.923 0.152 - 1TET C19 21 3.772 3.108 0.072 - 1TET N1 22 3.773 3.199 -0.046 - 1TET C20 23 3.715 3.178 0.187 - 1TET C21 24 4.301 2.700 0.493 - 1TET C22 25 4.324 2.746 0.624 - 1TET H1 26 4.087 2.978 0.629 - 1TET H2 27 4.020 2.876 0.427 - 1TET H3 28 3.947 2.682 0.020 - 1TET H4 29 3.877 2.499 -0.153 - 1TET H5 30 4.016 2.426 -0.224 - 1TET H6 31 4.046 2.571 -0.147 - 1TET H7 32 4.138 2.339 0.191 - 1TET H8 33 4.224 2.476 0.375 - 1TET H9 34 4.263 2.918 0.191 - 1TET H10 35 4.233 3.156 0.145 - 1TET H11 36 4.000 3.241 0.075 - 1TET H12 37 3.832 2.863 0.151 - 1TET H13 38 3.705 3.023 0.055 - 1TET H14 39 3.801 3.296 -0.034 - 1TET H15 40 3.700 3.112 0.273 - 1TET H16 41 3.627 3.236 0.159 - 1TET H17 42 3.790 3.249 0.225 - 1TET H18 43 4.361 2.619 0.452 - 1TET H19 44 4.411 2.712 0.680 - 2TET C23 45 3.696 3.173 -0.162 - 2TET O3 46 3.633 3.066 -0.168 - 2TET C24 47 3.683 3.268 -0.274 - 2TET C25 48 3.753 3.391 -0.272 - 2TET C26 49 3.739 3.477 -0.387 - 2TET C27 50 3.657 3.441 -0.493 - 2TET C28 51 3.639 3.532 -0.614 - 2TET C29 52 3.743 3.615 -0.672 - 2TET C30 53 3.711 3.705 -0.772 - 2TET C31 54 3.575 3.727 -0.814 - 2TET O4 55 3.537 3.820 -0.911 - 2TET C32 56 3.628 3.900 -0.983 - 2TET C33 57 3.473 3.643 -0.765 - 2TET C34 58 3.506 3.550 -0.662 - 2TET C35 59 3.889 3.592 -0.648 - 2TET C36 60 3.937 3.463 -0.628 - 2TET C37 61 4.072 3.433 -0.604 - 2TET C38 62 4.163 3.534 -0.595 - 2TET C39 63 4.122 3.666 -0.614 - 2TET C40 64 3.986 3.694 -0.646 - 2TET C41 65 4.226 3.781 -0.618 - 2TET N2 66 4.225 3.847 -0.485 - 2TET C42 67 4.202 3.878 -0.729 - 2TET C43 68 3.581 3.322 -0.486 - 2TET C44 69 3.592 3.237 -0.379 - 2TET H20 70 3.824 3.414 -0.193 - 2TET H21 71 3.781 3.577 -0.379 - 2TET H22 72 3.783 3.760 -0.832 - 2TET H23 73 3.700 3.838 -1.034 - 2TET H24 74 3.686 3.967 -0.919 - 2TET H25 75 3.581 3.962 -1.061 - 2TET H26 76 3.370 3.650 -0.797 - 2TET H27 77 3.431 3.483 -0.622 - 2TET H28 78 3.873 3.377 -0.634 - 2TET H29 79 4.091 3.330 -0.576 - 2TET H30 80 4.269 3.518 -0.575 - 2TET H31 81 3.956 3.798 -0.652 - 2TET H32 82 4.323 3.733 -0.638 - 2TET H33 83 4.155 3.815 -0.417 - 2TET H34 84 4.119 3.944 -0.706 - 2TET H35 85 4.180 3.822 -0.820 - 2TET H36 86 4.288 3.944 -0.745 - 2TET H37 87 3.500 3.295 -0.553 - 2TET H38 88 3.534 3.145 -0.384 - 3TET C45 89 4.331 3.914 -0.438 - 3TET O5 90 4.429 3.934 -0.510 - 3TET C46 91 4.326 3.950 -0.295 - 3TET C47 92 4.207 3.958 -0.223 - 3TET C48 93 4.213 3.985 -0.088 - 3TET C49 94 4.329 4.015 -0.024 - 3TET C50 95 4.330 4.058 0.112 - 3TET C51 96 4.268 3.974 0.214 - 3TET C52 97 4.258 4.025 0.344 - 3TET C53 98 4.302 4.152 0.379 - 3TET O6 99 4.271 4.193 0.506 - 3TET C54 100 4.278 4.335 0.545 - 3TET C55 101 4.361 4.230 0.280 - 3TET C56 102 4.377 4.181 0.147 - 3TET C57 103 4.234 3.832 0.195 - 3TET C58 104 4.333 3.745 0.151 - 3TET C59 105 4.308 3.610 0.140 - 3TET C60 106 4.182 3.562 0.183 - 3TET C61 107 4.086 3.646 0.237 - 3TET C62 108 4.110 3.780 0.238 - 3TET C63 109 3.956 3.599 0.286 - 3TET N3 110 3.855 3.660 0.212 - 3TET C64 111 3.927 3.646 0.426 - 3TET C65 112 4.446 4.006 -0.100 - 3TET C66 113 4.447 3.969 -0.232 - 3TET H39 114 4.114 3.928 -0.272 - 3TET H40 115 4.125 3.983 -0.023 - 3TET H41 116 4.221 3.958 0.422 - 3TET H42 117 4.290 4.342 0.654 - 3TET H43 118 4.185 4.384 0.518 - 3TET H44 119 4.362 4.384 0.494 - 3TET H45 120 4.408 4.327 0.295 - 3TET H46 121 4.435 4.234 0.071 - 3TET H47 122 4.435 3.777 0.134 - 3TET H48 123 4.384 3.543 0.103 - 3TET H49 124 4.170 3.454 0.176 - 3TET H50 125 4.030 3.845 0.271 - 3TET H51 126 3.935 3.491 0.280 - 3TET H52 127 3.836 3.757 0.237 - 3TET H53 128 3.844 3.583 0.460 - 3TET H54 129 3.899 3.751 0.440 - 3TET H55 130 4.012 3.623 0.489 - 3TET H56 131 4.544 4.028 -0.058 - 3TET H57 132 4.540 3.951 -0.285 - 4TET C67 133 3.795 3.613 0.099 - 4TET O7 134 3.823 3.497 0.069 - 4TET C68 135 3.712 3.690 -0.001 - 4TET C69 136 3.603 3.630 -0.068 - 4TET C70 137 3.530 3.705 -0.159 - 4TET C71 138 3.557 3.838 -0.187 - 4TET C72 139 3.482 3.917 -0.282 - 4TET C73 140 3.439 4.052 -0.269 - 4TET C74 141 3.359 4.109 -0.372 - 4TET C75 142 3.338 4.039 -0.491 - 4TET O8 143 3.264 4.103 -0.593 - 4TET C76 144 3.188 4.027 -0.694 - 4TET C77 145 3.394 3.906 -0.504 - 4TET C78 146 3.474 3.854 -0.404 - 4TET C79 147 3.455 4.134 -0.150 - 4TET C80 148 3.481 4.271 -0.159 - 4TET C81 149 3.504 4.340 -0.046 - 4TET C82 150 3.484 4.287 0.081 - 4TET C83 151 3.448 4.150 0.102 - 4TET C84 152 3.438 4.076 -0.018 - 4TET C85 153 3.438 4.086 0.239 - 4TET N4 154 3.552 3.988 0.264 - 4TET C86 155 3.298 4.032 0.275 - 4TET C87 156 3.663 3.896 -0.116 - 4TET C88 157 3.734 3.827 -0.025 - 4TET H58 158 3.565 3.530 -0.047 - 4TET H59 159 3.450 3.653 -0.211 - 4TET H60 160 3.315 4.206 -0.356 - 4TET H61 161 3.169 4.096 -0.778 - 4TET H62 162 3.098 3.987 -0.649 - 4TET H63 163 3.251 3.943 -0.725 - 4TET H64 164 3.381 3.841 -0.591 - 4TET H65 165 3.520 3.757 -0.421 - 4TET H66 166 3.484 4.312 -0.259 - 4TET H67 167 3.535 4.443 -0.062 - 4TET H68 168 3.511 4.348 0.167 - 4TET H69 169 3.408 3.973 -0.003 - 4TET H70 170 3.450 4.164 0.315 - 4TET H71 171 3.556 3.895 0.224 - 4TET H72 172 3.300 3.966 0.361 - 4TET H73 173 3.256 3.971 0.194 - 4TET H74 174 3.225 4.113 0.288 - 4TET H75 175 3.694 3.996 -0.147 - 4TET H76 176 3.816 3.877 0.025 - 5CAP C89 177 4.388 2.890 1.014 - 5CAP O9 178 4.391 2.856 0.875 - 5CAP H77 179 4.398 2.997 1.033 - 5CAP H78 180 4.460 2.825 1.064 - 5CAP H79 181 4.287 2.868 1.052 - 6CAP C90 182 3.900 4.217 0.222 - 6CAP C91 183 3.819 4.223 0.354 - 6CAP C92 184 3.792 4.368 0.383 - 6CAP C93 185 3.900 4.169 0.476 - 6CAP O10 186 3.693 4.160 0.339 - 6CAP C94 187 3.680 4.026 0.306 - 6CAP O11 188 3.766 3.939 0.294 - 6CAP H80 189 3.959 4.126 0.213 - 6CAP H81 190 3.972 4.299 0.218 - 6CAP H82 191 3.833 4.229 0.137 - 6CAP H83 192 3.888 4.416 0.403 - 6CAP H84 193 3.738 4.378 0.477 - 6CAP H85 194 3.737 4.410 0.298 - 6CAP H86 195 3.911 4.060 0.471 - 6CAP H87 196 4.002 4.209 0.471 - 6CAP H88 197 3.856 4.194 0.573 - 4.36961 4.36961 4.36961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 174000.0 - 197 - 1TET C1 1 3.761 2.837 0.665 - 1TET O1 2 3.665 2.761 0.678 - 1TET C2 3 3.863 2.796 0.565 - 1TET C3 4 3.967 2.877 0.536 - 1TET C4 5 4.053 2.842 0.429 - 1TET C5 6 4.033 2.729 0.354 - 1TET C6 7 4.145 2.696 0.254 - 1TET C7 8 4.199 2.791 0.158 - 1TET C8 9 4.306 2.749 0.074 - 1TET C9 10 4.354 2.622 0.084 - 1TET O2 11 4.470 2.600 0.002 - 1TET C10 12 4.533 2.476 0.015 - 1TET C11 13 4.300 2.530 0.178 - 1TET C12 14 4.198 2.567 0.261 - 1TET C13 15 4.145 2.938 0.142 - 1TET C14 16 4.241 3.042 0.140 - 1TET C15 17 4.191 3.175 0.135 - 1TET C16 18 4.057 3.202 0.127 - 1TET C17 19 3.968 3.096 0.125 - 1TET C18 20 4.006 2.964 0.138 - 1TET C19 21 3.822 3.122 0.104 - 1TET N1 22 3.792 3.206 -0.017 - 1TET C20 23 3.760 3.177 0.232 - 1TET C21 24 3.941 2.638 0.392 - 1TET C22 25 3.847 2.675 0.491 - 1TET H1 26 3.982 2.969 0.592 - 1TET H2 27 4.133 2.911 0.405 - 1TET H3 28 4.337 2.821 -0.002 - 1TET H4 29 4.576 2.464 0.115 - 1TET H5 30 4.620 2.478 -0.052 - 1TET H6 31 4.464 2.399 -0.018 - 1TET H7 32 4.348 2.433 0.192 - 1TET H8 33 4.157 2.493 0.328 - 1TET H9 34 4.346 3.013 0.134 - 1TET H10 35 4.258 3.257 0.109 - 1TET H11 36 4.022 3.305 0.122 - 1TET H12 37 3.933 2.886 0.150 - 1TET H13 38 3.774 3.024 0.092 - 1TET H14 39 3.840 3.295 -0.024 - 1TET H15 40 3.786 3.282 0.226 - 1TET H16 41 3.802 3.134 0.323 - 1TET H17 42 3.653 3.152 0.228 - 1TET H18 43 3.931 2.546 0.335 - 1TET H19 44 3.764 2.607 0.507 - 2TET C23 45 3.714 3.166 -0.127 - 2TET O3 46 3.651 3.062 -0.113 - 2TET C24 47 3.692 3.258 -0.238 - 2TET C25 48 3.760 3.378 -0.241 - 2TET C26 49 3.741 3.467 -0.355 - 2TET C27 50 3.647 3.439 -0.452 - 2TET C28 51 3.623 3.533 -0.568 - 2TET C29 52 3.731 3.586 -0.647 - 2TET C30 53 3.692 3.675 -0.745 - 2TET C31 54 3.556 3.713 -0.771 - 2TET O4 55 3.537 3.808 -0.864 - 2TET C32 56 3.402 3.842 -0.897 - 2TET C33 57 3.458 3.660 -0.690 - 2TET C34 58 3.491 3.564 -0.594 - 2TET C35 59 3.877 3.552 -0.632 - 2TET C36 60 3.920 3.419 -0.615 - 2TET C37 61 4.053 3.382 -0.598 - 2TET C38 62 4.147 3.482 -0.612 - 2TET C39 63 4.115 3.615 -0.626 - 2TET C40 64 3.981 3.649 -0.635 - 2TET C41 65 4.229 3.715 -0.638 - 2TET N2 66 4.221 3.803 -0.521 - 2TET C42 67 4.223 3.799 -0.755 - 2TET C43 68 3.583 3.315 -0.449 - 2TET C44 69 3.608 3.227 -0.344 - 2TET H20 70 3.834 3.408 -0.168 - 2TET H21 71 3.801 3.556 -0.353 - 2TET H22 72 3.773 3.710 -0.809 - 2TET H23 73 3.405 3.911 -0.981 - 2TET H24 74 3.346 3.888 -0.816 - 2TET H25 75 3.343 3.755 -0.929 - 2TET H26 76 3.356 3.684 -0.718 - 2TET H27 77 3.409 3.525 -0.534 - 2TET H28 78 3.852 3.334 -0.626 - 2TET H29 79 4.077 3.278 -0.581 - 2TET H30 80 4.248 3.444 -0.601 - 2TET H31 81 3.952 3.754 -0.639 - 2TET H32 82 4.328 3.670 -0.643 - 2TET H33 83 4.136 3.800 -0.464 - 2TET H34 84 4.137 3.866 -0.751 - 2TET H35 85 4.212 3.732 -0.842 - 2TET H36 86 4.318 3.851 -0.770 - 2TET H37 87 3.515 3.298 -0.531 - 2TET H38 88 3.565 3.127 -0.349 - 3TET C45 89 4.337 3.859 -0.467 - 3TET O5 90 4.440 3.851 -0.523 - 3TET C46 91 4.342 3.930 -0.338 - 3TET C47 92 4.464 3.986 -0.287 - 3TET C48 93 4.473 4.023 -0.153 - 3TET C49 94 4.362 4.005 -0.064 - 3TET C50 95 4.363 4.053 0.076 - 3TET C51 96 4.335 3.974 0.190 - 3TET C52 97 4.343 4.035 0.317 - 3TET C53 98 4.371 4.170 0.329 - 3TET O6 99 4.368 4.221 0.455 - 3TET C54 100 4.374 4.362 0.471 - 3TET C55 101 4.404 4.250 0.221 - 3TET C56 102 4.404 4.190 0.094 - 3TET C57 103 4.294 3.830 0.177 - 3TET C58 104 4.355 3.740 0.091 - 3TET C59 105 4.300 3.607 0.076 - 3TET C60 106 4.190 3.570 0.147 - 3TET C61 107 4.123 3.657 0.230 - 3TET C62 108 4.176 3.787 0.244 - 3TET C63 109 3.988 3.616 0.300 - 3TET N3 110 3.890 3.682 0.219 - 3TET C64 111 3.982 3.653 0.444 - 3TET C65 112 4.240 3.957 -0.118 - 3TET C66 113 4.231 3.916 -0.249 - 3TET H39 114 4.552 3.990 -0.351 - 3TET H40 115 4.560 4.074 -0.114 - 3TET H41 116 4.310 3.984 0.407 - 3TET H42 117 4.354 4.399 0.572 - 3TET H43 118 4.292 4.410 0.418 - 3TET H44 119 4.472 4.404 0.448 - 3TET H45 120 4.417 4.358 0.214 - 3TET H46 121 4.411 4.254 0.007 - 3TET H47 122 4.431 3.777 0.024 - 3TET H48 123 4.357 3.551 0.002 - 3TET H49 124 4.126 3.485 0.126 - 3TET H50 125 4.132 3.856 0.315 - 3TET H51 126 3.970 3.508 0.302 - 3TET H52 127 3.860 3.777 0.240 - 3TET H53 128 4.037 3.579 0.504 - 3TET H54 129 3.878 3.653 0.479 - 3TET H55 130 4.021 3.749 0.479 - 3TET H56 131 4.157 3.934 -0.053 - 3TET H57 132 4.136 3.874 -0.278 - 4TET C67 133 3.820 3.620 0.115 - 4TET O7 134 3.829 3.499 0.093 - 4TET C68 135 3.734 3.703 0.024 - 4TET C69 136 3.633 3.644 -0.054 - 4TET C70 137 3.545 3.715 -0.134 - 4TET C71 138 3.554 3.852 -0.150 - 4TET C72 139 3.463 3.939 -0.238 - 4TET C73 140 3.423 4.077 -0.226 - 4TET C74 141 3.340 4.135 -0.325 - 4TET C75 142 3.297 4.064 -0.436 - 4TET O8 143 3.211 4.127 -0.526 - 4TET C76 144 3.086 4.057 -0.548 - 4TET C77 145 3.341 3.930 -0.447 - 4TET C78 146 3.431 3.879 -0.354 - 4TET C79 147 3.455 4.161 -0.108 - 4TET C80 148 3.508 4.291 -0.122 - 4TET C81 149 3.540 4.369 -0.012 - 4TET C82 150 3.531 4.320 0.118 - 4TET C83 151 3.483 4.191 0.136 - 4TET C84 152 3.444 4.110 0.020 - 4TET C85 153 3.483 4.129 0.272 - 4TET N4 154 3.572 4.017 0.278 - 4TET C86 155 3.347 4.069 0.310 - 4TET C87 156 3.659 3.910 -0.074 - 4TET C88 157 3.746 3.845 0.011 - 4TET H58 158 3.612 3.537 -0.043 - 4TET H59 159 3.472 3.655 -0.189 - 4TET H60 160 3.314 4.239 -0.309 - 4TET H61 161 3.104 3.956 -0.586 - 4TET H62 162 3.026 4.115 -0.620 - 4TET H63 163 3.030 4.049 -0.455 - 4TET H64 164 3.319 3.873 -0.536 - 4TET H65 165 3.473 3.782 -0.378 - 4TET H66 166 3.524 4.332 -0.221 - 4TET H67 167 3.595 4.462 -0.025 - 4TET H68 168 3.570 4.377 0.201 - 4TET H69 169 3.418 4.006 0.041 - 4TET H70 170 3.504 4.207 0.345 - 4TET H71 171 3.527 3.925 0.281 - 4TET H72 172 3.270 4.145 0.320 - 4TET H73 173 3.358 4.026 0.410 - 4TET H74 174 3.310 3.986 0.250 - 4TET H75 175 3.675 4.017 -0.082 - 4TET H76 176 3.830 3.890 0.064 - 5CAP C89 177 3.722 2.947 0.867 - 5CAP O9 178 3.782 2.947 0.737 - 5CAP H77 179 3.757 3.030 0.928 - 5CAP H78 180 3.750 2.856 0.921 - 5CAP H79 181 3.613 2.946 0.864 - 6CAP C90 182 3.929 4.313 0.307 - 6CAP C91 183 3.908 4.166 0.315 - 6CAP C92 184 3.963 4.119 0.454 - 6CAP C93 185 3.983 4.101 0.194 - 6CAP O10 186 3.763 4.150 0.296 - 6CAP C94 187 3.705 4.026 0.302 - 6CAP O11 188 3.761 3.919 0.325 - 6CAP H80 189 4.028 4.330 0.350 - 6CAP H81 190 3.853 4.372 0.360 - 6CAP H82 191 3.928 4.356 0.206 - 6CAP H83 192 3.895 4.168 0.524 - 6CAP H84 193 4.066 4.150 0.471 - 6CAP H85 194 3.972 4.013 0.477 - 6CAP H86 195 4.082 4.145 0.181 - 6CAP H87 196 3.988 3.991 0.202 - 6CAP H88 197 3.928 4.133 0.106 - 4.36520 4.36520 4.36520 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 180000.0 - 197 - 1TET C1 1 3.869 3.253 0.595 - 1TET O1 2 3.747 3.256 0.573 - 1TET C2 3 3.941 3.132 0.558 - 1TET C3 4 4.075 3.140 0.524 - 1TET C4 5 4.138 3.030 0.468 - 1TET C5 6 4.071 2.912 0.440 - 1TET C6 7 4.139 2.805 0.372 - 1TET C7 8 4.175 2.808 0.236 - 1TET C8 9 4.264 2.712 0.191 - 1TET C9 10 4.309 2.605 0.262 - 1TET O2 11 4.400 2.516 0.207 - 1TET C10 12 4.425 2.398 0.279 - 1TET C11 13 4.256 2.592 0.392 - 1TET C12 14 4.176 2.696 0.444 - 1TET C13 15 4.140 2.925 0.155 - 1TET C14 16 4.238 2.991 0.082 - 1TET C15 17 4.191 3.094 -0.003 - 1TET C16 18 4.055 3.128 -0.022 - 1TET C17 19 3.956 3.059 0.050 - 1TET C18 20 4.006 2.958 0.140 - 1TET C19 21 3.808 3.096 0.036 - 1TET N1 22 3.779 3.180 -0.082 - 1TET C20 23 3.762 3.180 0.158 - 1TET C21 24 3.941 2.900 0.477 - 1TET C22 25 3.873 3.008 0.537 - 1TET H1 26 4.137 3.229 0.527 - 1TET H2 27 4.238 3.037 0.430 - 1TET H3 28 4.298 2.717 0.088 - 1TET H4 29 4.463 2.328 0.204 - 1TET H5 30 4.336 2.353 0.325 - 1TET H6 31 4.497 2.415 0.359 - 1TET H7 32 4.285 2.516 0.462 - 1TET H8 33 4.150 2.684 0.549 - 1TET H9 34 4.343 2.969 0.078 - 1TET H10 35 4.254 3.142 -0.076 - 1TET H11 36 4.015 3.200 -0.093 - 1TET H12 37 3.928 2.909 0.198 - 1TET H13 38 3.743 3.008 0.027 - 1TET H14 39 3.804 3.277 -0.070 - 1TET H15 40 3.842 3.244 0.195 - 1TET H16 41 3.735 3.107 0.235 - 1TET H17 42 3.680 3.246 0.131 - 1TET H18 43 3.883 2.813 0.446 - 1TET H19 44 3.766 3.000 0.547 - 2TET C23 45 3.716 3.140 -0.196 - 2TET O3 46 3.671 3.025 -0.200 - 2TET C24 47 3.686 3.236 -0.306 - 2TET C25 48 3.764 3.347 -0.331 - 2TET C26 49 3.724 3.446 -0.423 - 2TET C27 50 3.604 3.435 -0.496 - 2TET C28 51 3.558 3.540 -0.592 - 2TET C29 52 3.642 3.617 -0.673 - 2TET C30 53 3.593 3.722 -0.754 - 2TET C31 54 3.453 3.745 -0.761 - 2TET O4 55 3.410 3.846 -0.840 - 2TET C32 56 3.432 3.822 -0.981 - 2TET C33 57 3.373 3.672 -0.685 - 2TET C34 58 3.419 3.565 -0.605 - 2TET C35 59 3.785 3.608 -0.673 - 2TET C36 60 3.852 3.487 -0.705 - 2TET C37 61 3.991 3.471 -0.703 - 2TET C38 62 4.071 3.581 -0.682 - 2TET C39 63 4.008 3.711 -0.658 - 2TET C40 64 3.871 3.722 -0.646 - 2TET C41 65 4.094 3.830 -0.632 - 2TET N2 66 4.138 3.835 -0.495 - 2TET C42 67 4.036 3.969 -0.673 - 2TET C43 68 3.535 3.322 -0.477 - 2TET C44 69 3.567 3.221 -0.384 - 2TET H20 70 3.857 3.369 -0.281 - 2TET H21 71 3.771 3.544 -0.430 - 2TET H22 72 3.661 3.779 -0.817 - 2TET H23 73 3.343 3.801 -1.042 - 2TET H24 74 3.502 3.739 -0.996 - 2TET H25 75 3.478 3.912 -1.025 - 2TET H26 76 3.265 3.682 -0.700 - 2TET H27 77 3.353 3.510 -0.538 - 2TET H28 78 3.792 3.398 -0.726 - 2TET H29 79 4.032 3.373 -0.725 - 2TET H30 80 4.178 3.566 -0.689 - 2TET H31 81 3.816 3.812 -0.623 - 2TET H32 82 4.184 3.813 -0.692 - 2TET H33 83 4.076 3.785 -0.430 - 2TET H34 84 4.112 4.048 -0.665 - 2TET H35 85 3.954 3.999 -0.609 - 2TET H36 86 3.992 3.962 -0.773 - 2TET H37 87 3.453 3.310 -0.548 - 2TET H38 88 3.499 3.139 -0.368 - 3TET C45 89 4.251 3.898 -0.449 - 3TET O5 90 4.338 3.944 -0.528 - 3TET C46 91 4.261 3.923 -0.300 - 3TET C47 92 4.359 4.011 -0.254 - 3TET C48 93 4.363 4.042 -0.115 - 3TET C49 94 4.279 3.988 -0.027 - 3TET C50 95 4.303 4.019 0.116 - 3TET C51 96 4.313 3.919 0.219 - 3TET C52 97 4.331 3.958 0.351 - 3TET C53 98 4.338 4.093 0.386 - 3TET O6 99 4.341 4.120 0.522 - 3TET C54 100 4.435 4.219 0.562 - 3TET C55 101 4.322 4.188 0.286 - 3TET C56 102 4.298 4.153 0.153 - 3TET C57 103 4.322 3.780 0.187 - 3TET C58 104 4.443 3.708 0.172 - 3TET C59 105 4.443 3.571 0.145 - 3TET C60 106 4.322 3.506 0.135 - 3TET C61 107 4.197 3.570 0.167 - 3TET C62 108 4.203 3.708 0.188 - 3TET C63 109 4.066 3.491 0.166 - 3TET N3 110 3.946 3.565 0.125 - 3TET C64 111 4.039 3.445 0.312 - 3TET C65 112 4.182 3.900 -0.067 - 3TET C66 113 4.176 3.863 -0.202 - 3TET H39 114 4.431 4.050 -0.325 - 3TET H40 115 4.437 4.112 -0.078 - 3TET H41 116 4.335 3.879 0.426 - 3TET H42 117 4.530 4.217 0.510 - 3TET H43 118 4.462 4.214 0.668 - 3TET H44 119 4.382 4.310 0.532 - 3TET H45 120 4.327 4.295 0.305 - 3TET H46 121 4.275 4.239 0.090 - 3TET H47 122 4.540 3.756 0.178 - 3TET H48 123 4.535 3.518 0.120 - 3TET H49 124 4.323 3.401 0.109 - 3TET H50 125 4.108 3.758 0.204 - 3TET H51 126 4.076 3.400 0.106 - 3TET H52 127 3.939 3.658 0.164 - 3TET H53 128 4.129 3.393 0.348 - 3TET H54 129 3.952 3.378 0.313 - 3TET H55 130 4.024 3.529 0.380 - 3TET H56 131 4.109 3.856 -0.000 - 3TET H57 132 4.105 3.788 -0.234 - 4TET C67 133 3.866 3.551 0.011 - 4TET O7 134 3.865 3.439 -0.041 - 4TET C68 135 3.785 3.653 -0.053 - 4TET C69 136 3.687 3.614 -0.149 - 4TET C70 137 3.619 3.713 -0.224 - 4TET C71 138 3.646 3.850 -0.199 - 4TET C72 139 3.570 3.956 -0.269 - 4TET C73 140 3.510 4.069 -0.204 - 4TET C74 141 3.432 4.162 -0.280 - 4TET C75 142 3.412 4.139 -0.417 - 4TET O8 143 3.323 4.225 -0.482 - 4TET C76 144 3.239 4.163 -0.577 - 4TET C77 145 3.488 4.044 -0.477 - 4TET C78 146 3.558 3.952 -0.404 - 4TET C79 147 3.514 4.096 -0.057 - 4TET C80 148 3.543 4.222 -0.012 - 4TET C81 149 3.543 4.248 0.128 - 4TET C82 150 3.521 4.141 0.216 - 4TET C83 151 3.502 4.016 0.170 - 4TET C84 152 3.491 3.994 0.034 - 4TET C85 153 3.493 3.902 0.267 - 4TET N4 154 3.607 3.825 0.255 - 4TET C86 155 3.364 3.815 0.244 - 4TET C87 156 3.742 3.883 -0.105 - 4TET C88 157 3.812 3.784 -0.034 - 4TET H58 158 3.673 3.508 -0.168 - 4TET H59 159 3.542 3.674 -0.290 - 4TET H60 160 3.378 4.245 -0.233 - 4TET H61 161 3.291 4.100 -0.651 - 4TET H62 162 3.167 4.237 -0.615 - 4TET H63 163 3.176 4.096 -0.520 - 4TET H64 164 3.485 4.033 -0.585 - 4TET H65 165 3.594 3.866 -0.461 - 4TET H66 166 3.557 4.304 -0.081 - 4TET H67 167 3.564 4.346 0.169 - 4TET H68 168 3.531 4.166 0.321 - 4TET H69 169 3.471 3.890 0.008 - 4TET H70 170 3.478 3.948 0.366 - 4TET H71 171 3.606 3.746 0.190 - 4TET H72 172 3.358 3.737 0.321 - 4TET H73 173 3.361 3.771 0.144 - 4TET H74 174 3.274 3.877 0.245 - 4TET H75 175 3.764 3.987 -0.083 - 4TET H76 176 3.885 3.822 0.035 - 5CAP C89 177 3.863 3.482 0.656 - 5CAP O9 178 3.938 3.361 0.649 - 5CAP H77 179 3.843 3.528 0.559 - 5CAP H78 180 3.923 3.545 0.722 - 5CAP H79 181 3.768 3.465 0.709 - 6CAP C90 182 3.809 4.173 0.456 - 6CAP C91 183 3.862 4.039 0.390 - 6CAP C92 184 3.966 3.982 0.482 - 6CAP C93 185 3.924 4.073 0.248 - 6CAP O10 186 3.741 3.969 0.377 - 6CAP C94 187 3.730 3.856 0.304 - 6CAP O11 188 3.821 3.782 0.261 - 6CAP H80 189 3.755 4.238 0.387 - 6CAP H81 190 3.895 4.233 0.492 - 6CAP H82 191 3.744 4.154 0.542 - 6CAP H83 192 3.989 3.880 0.450 - 6CAP H84 193 3.935 3.980 0.587 - 6CAP H85 194 4.058 4.043 0.480 - 6CAP H86 195 3.882 4.027 0.159 - 6CAP H87 196 3.904 4.179 0.230 - 6CAP H88 197 4.033 4.069 0.249 - 4.36749 4.36749 4.36749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 188000.0 - 197 - 1TET C1 1 3.767 2.783 0.665 - 1TET O1 2 3.672 2.707 0.678 - 1TET C2 3 3.856 2.755 0.551 - 1TET C3 4 3.827 2.656 0.463 - 1TET C4 5 3.915 2.629 0.357 - 1TET C5 6 4.037 2.698 0.339 - 1TET C6 7 4.124 2.670 0.226 - 1TET C7 8 4.173 2.764 0.134 - 1TET C8 9 4.255 2.731 0.025 - 1TET C9 10 4.291 2.596 0.004 - 1TET O2 11 4.365 2.555 -0.107 - 1TET C10 12 4.508 2.593 -0.101 - 1TET C11 13 4.244 2.500 0.088 - 1TET C12 14 4.162 2.536 0.197 - 1TET C13 15 4.137 2.907 0.140 - 1TET C14 16 4.232 3.006 0.159 - 1TET C15 17 4.186 3.141 0.166 - 1TET C16 18 4.053 3.169 0.162 - 1TET C17 19 3.953 3.072 0.146 - 1TET C18 20 3.993 2.940 0.136 - 1TET C19 21 3.807 3.111 0.146 - 1TET N1 22 3.778 3.207 0.039 - 1TET C20 23 3.750 3.162 0.275 - 1TET C21 24 4.068 2.802 0.430 - 1TET C22 25 3.973 2.829 0.535 - 1TET H1 26 3.740 2.592 0.476 - 1TET H2 27 3.890 2.551 0.285 - 1TET H3 28 4.308 2.797 -0.042 - 1TET H4 29 4.535 2.602 0.004 - 1TET H5 30 4.521 2.692 -0.145 - 1TET H6 31 4.572 2.519 -0.149 - 1TET H7 32 4.261 2.393 0.077 - 1TET H8 33 4.149 2.461 0.275 - 1TET H9 34 4.339 2.997 0.151 - 1TET H10 35 4.249 3.230 0.177 - 1TET H11 36 4.018 3.271 0.172 - 1TET H12 37 3.913 2.866 0.140 - 1TET H13 38 3.756 3.018 0.124 - 1TET H14 39 3.805 3.302 0.062 - 1TET H15 40 3.791 3.261 0.296 - 1TET H16 41 3.784 3.081 0.341 - 1TET H17 42 3.640 3.167 0.281 - 1TET H18 43 4.154 2.866 0.413 - 1TET H19 44 3.988 2.907 0.609 - 2TET C23 45 3.692 3.184 -0.071 - 2TET O3 46 3.643 3.073 -0.084 - 2TET C24 47 3.667 3.287 -0.175 - 2TET C25 48 3.760 3.394 -0.207 - 2TET C26 49 3.744 3.489 -0.305 - 2TET C27 50 3.640 3.465 -0.397 - 2TET C28 51 3.627 3.543 -0.525 - 2TET C29 52 3.733 3.558 -0.619 - 2TET C30 53 3.707 3.628 -0.736 - 2TET C31 54 3.585 3.677 -0.774 - 2TET O4 55 3.573 3.730 -0.892 - 2TET C32 56 3.445 3.749 -0.960 - 2TET C33 57 3.477 3.654 -0.690 - 2TET C34 58 3.499 3.581 -0.573 - 2TET C35 59 3.879 3.521 -0.597 - 2TET C36 60 3.916 3.395 -0.550 - 2TET C37 61 4.056 3.366 -0.536 - 2TET C38 62 4.152 3.460 -0.570 - 2TET C39 63 4.115 3.591 -0.610 - 2TET C40 64 3.980 3.619 -0.625 - 2TET C41 65 4.217 3.697 -0.642 - 2TET N2 66 4.212 3.788 -0.530 - 2TET C42 67 4.199 3.756 -0.774 - 2TET C43 68 3.546 3.365 -0.370 - 2TET C44 69 3.555 3.281 -0.259 - 2TET H20 70 3.857 3.401 -0.158 - 2TET H21 71 3.814 3.571 -0.315 - 2TET H22 72 3.785 3.647 -0.809 - 2TET H23 73 3.385 3.828 -0.915 - 2TET H24 74 3.391 3.653 -0.967 - 2TET H25 75 3.463 3.770 -1.065 - 2TET H26 76 3.379 3.694 -0.714 - 2TET H27 77 3.404 3.563 -0.523 - 2TET H28 78 3.839 3.320 -0.533 - 2TET H29 79 4.088 3.268 -0.502 - 2TET H30 80 4.255 3.427 -0.566 - 2TET H31 81 3.944 3.718 -0.654 - 2TET H32 82 4.313 3.649 -0.656 - 2TET H33 83 4.133 3.786 -0.465 - 2TET H34 84 4.112 3.823 -0.776 - 2TET H35 85 4.188 3.681 -0.853 - 2TET H36 86 4.278 3.825 -0.801 - 2TET H37 87 3.457 3.355 -0.433 - 2TET H38 88 3.470 3.217 -0.237 - 3TET C45 89 4.324 3.852 -0.481 - 3TET O5 90 4.428 3.863 -0.546 - 3TET C46 91 4.325 3.915 -0.352 - 3TET C47 92 4.237 3.876 -0.253 - 3TET C48 93 4.242 3.947 -0.128 - 3TET C49 94 4.341 4.044 -0.095 - 3TET C50 95 4.344 4.095 0.036 - 3TET C51 96 4.314 4.030 0.160 - 3TET C52 97 4.308 4.108 0.278 - 3TET C53 98 4.327 4.244 0.280 - 3TET O6 99 4.337 4.296 0.405 - 3TET C54 100 4.400 4.428 0.429 - 3TET C55 101 4.339 4.309 0.162 - 3TET C56 102 4.358 4.234 0.043 - 3TET C57 103 4.294 3.889 0.163 - 3TET C58 104 4.396 3.810 0.115 - 3TET C59 105 4.389 3.671 0.130 - 3TET C60 106 4.275 3.614 0.185 - 3TET C61 107 4.167 3.690 0.230 - 3TET C62 108 4.177 3.832 0.220 - 3TET C63 109 4.037 3.631 0.278 - 3TET N3 110 3.932 3.690 0.199 - 3TET C64 111 4.008 3.660 0.426 - 3TET C65 112 4.432 4.077 -0.195 - 3TET C66 113 4.420 4.010 -0.321 - 3TET H39 114 4.156 3.804 -0.255 - 3TET H40 115 4.162 3.919 -0.060 - 3TET H41 116 4.294 4.051 0.369 - 3TET H42 117 4.357 4.496 0.354 - 3TET H43 118 4.508 4.419 0.413 - 3TET H44 119 4.369 4.473 0.524 - 3TET H45 120 4.352 4.416 0.155 - 3TET H46 121 4.366 4.287 -0.051 - 3TET H47 122 4.488 3.850 0.076 - 3TET H48 123 4.468 3.604 0.099 - 3TET H49 124 4.263 3.506 0.180 - 3TET H50 125 4.105 3.904 0.260 - 3TET H51 126 4.034 3.521 0.266 - 3TET H52 127 3.921 3.789 0.215 - 3TET H53 128 4.010 3.767 0.444 - 3TET H54 129 4.077 3.617 0.498 - 3TET H55 130 3.910 3.617 0.446 - 3TET H56 131 4.514 4.145 -0.177 - 3TET H57 132 4.492 4.035 -0.398 - 4TET C67 133 3.840 3.622 0.114 - 4TET O7 134 3.831 3.500 0.118 - 4TET C68 135 3.749 3.702 0.032 - 4TET C69 136 3.629 3.641 -0.012 - 4TET C70 137 3.538 3.709 -0.089 - 4TET C71 138 3.559 3.844 -0.117 - 4TET C72 139 3.463 3.917 -0.205 - 4TET C73 140 3.424 4.053 -0.194 - 4TET C74 141 3.352 4.113 -0.294 - 4TET C75 142 3.306 4.043 -0.398 - 4TET O8 143 3.229 4.107 -0.491 - 4TET C76 144 3.286 4.116 -0.621 - 4TET C77 145 3.335 3.910 -0.411 - 4TET C78 146 3.406 3.848 -0.313 - 4TET C79 147 3.460 4.137 -0.077 - 4TET C80 148 3.498 4.271 -0.088 - 4TET C81 149 3.517 4.352 0.024 - 4TET C82 150 3.510 4.297 0.154 - 4TET C83 151 3.473 4.163 0.167 - 4TET C84 152 3.446 4.084 0.050 - 4TET C85 153 3.479 4.095 0.304 - 4TET N4 154 3.578 3.988 0.307 - 4TET C86 155 3.348 4.032 0.327 - 4TET C87 156 3.679 3.904 -0.078 - 4TET C88 157 3.769 3.831 -0.012 - 4TET H58 158 3.603 3.539 0.012 - 4TET H59 159 3.452 3.657 -0.128 - 4TET H60 160 3.326 4.219 -0.287 - 4TET H61 161 3.214 4.142 -0.699 - 4TET H62 162 3.328 4.024 -0.663 - 4TET H63 163 3.365 4.191 -0.622 - 4TET H64 164 3.293 3.855 -0.495 - 4TET H65 165 3.424 3.743 -0.336 - 4TET H66 166 3.520 4.314 -0.185 - 4TET H67 167 3.547 4.454 0.004 - 4TET H68 168 3.528 4.349 0.246 - 4TET H69 169 3.423 3.978 0.064 - 4TET H70 170 3.487 4.170 0.382 - 4TET H71 171 3.554 3.889 0.294 - 4TET H72 172 3.331 3.939 0.272 - 4TET H73 173 3.261 4.099 0.323 - 4TET H74 174 3.355 3.996 0.430 - 4TET H75 175 3.698 4.008 -0.105 - 4TET H76 176 3.858 3.891 0.011 - 5CAP C89 177 3.679 2.939 0.821 - 5CAP O9 178 3.792 2.891 0.742 - 5CAP H77 179 3.702 3.025 0.884 - 5CAP H78 180 3.637 2.859 0.883 - 5CAP H79 181 3.597 2.966 0.753 - 6CAP C90 182 3.904 4.330 0.350 - 6CAP C91 183 3.891 4.177 0.341 - 6CAP C92 184 3.978 4.111 0.457 - 6CAP C93 185 3.950 4.140 0.206 - 6CAP O10 186 3.753 4.145 0.352 - 6CAP C94 187 3.711 4.016 0.327 - 6CAP O11 188 3.778 3.915 0.340 - 6CAP H80 189 4.008 4.359 0.336 - 6CAP H81 190 3.882 4.378 0.446 - 6CAP H82 191 3.852 4.385 0.269 - 6CAP H83 192 3.981 4.003 0.449 - 6CAP H84 193 3.956 4.152 0.557 - 6CAP H85 194 4.078 4.146 0.427 - 6CAP H86 195 4.057 4.161 0.197 - 6CAP H87 196 3.945 4.032 0.189 - 6CAP H88 197 3.887 4.188 0.131 - 4.35164 4.35164 4.35164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 198000.0 - 197 - 1TET C1 1 4.008 2.921 0.799 - 1TET O1 2 3.930 2.852 0.865 - 1TET C2 3 4.020 2.888 0.651 - 1TET C3 4 3.948 2.788 0.583 - 1TET C4 5 3.985 2.746 0.450 - 1TET C5 6 4.103 2.798 0.390 - 1TET C6 7 4.154 2.726 0.274 - 1TET C7 8 4.166 2.788 0.152 - 1TET C8 9 4.222 2.727 0.043 - 1TET C9 10 4.273 2.590 0.047 - 1TET O2 11 4.325 2.542 -0.072 - 1TET C10 12 4.367 2.406 -0.077 - 1TET C11 13 4.258 2.527 0.172 - 1TET C12 14 4.196 2.587 0.284 - 1TET C13 15 4.107 2.922 0.134 - 1TET C14 16 4.196 3.027 0.127 - 1TET C15 17 4.148 3.154 0.108 - 1TET C16 18 4.010 3.183 0.104 - 1TET C17 19 3.920 3.074 0.106 - 1TET C18 20 3.971 2.944 0.128 - 1TET C19 21 3.771 3.110 0.097 - 1TET N1 22 3.749 3.199 -0.014 - 1TET C20 23 3.729 3.172 0.229 - 1TET C21 24 4.164 2.907 0.452 - 1TET C22 25 4.125 2.954 0.577 - 1TET H1 26 3.860 2.740 0.624 - 1TET H2 27 3.933 2.662 0.405 - 1TET H3 28 4.227 2.790 -0.046 - 1TET H4 29 4.436 2.385 0.005 - 1TET H5 30 4.404 2.380 -0.176 - 1TET H6 31 4.285 2.334 -0.070 - 1TET H7 32 4.287 2.423 0.184 - 1TET H8 33 4.177 2.533 0.377 - 1TET H9 34 4.301 2.999 0.121 - 1TET H10 35 4.221 3.232 0.100 - 1TET H11 36 3.969 3.283 0.093 - 1TET H12 37 3.904 2.859 0.118 - 1TET H13 38 3.715 3.017 0.086 - 1TET H14 39 3.768 3.298 0.005 - 1TET H15 40 3.756 3.106 0.311 - 1TET H16 41 3.623 3.194 0.241 - 1TET H17 42 3.786 3.263 0.251 - 1TET H18 43 4.253 2.950 0.405 - 1TET H19 44 4.189 3.030 0.621 - 2TET C23 45 3.691 3.161 -0.135 - 2TET O3 46 3.662 3.048 -0.155 - 2TET C24 47 3.667 3.259 -0.246 - 2TET C25 48 3.735 3.384 -0.257 - 2TET C26 49 3.703 3.467 -0.363 - 2TET C27 50 3.623 3.429 -0.471 - 2TET C28 51 3.601 3.509 -0.592 - 2TET C29 52 3.710 3.578 -0.663 - 2TET C30 53 3.678 3.653 -0.775 - 2TET C31 54 3.549 3.648 -0.835 - 2TET O4 55 3.514 3.708 -0.957 - 2TET C32 56 3.585 3.832 -0.978 - 2TET C33 57 3.450 3.578 -0.770 - 2TET C34 58 3.473 3.511 -0.651 - 2TET C35 59 3.855 3.571 -0.637 - 2TET C36 60 3.920 3.452 -0.605 - 2TET C37 61 4.057 3.451 -0.586 - 2TET C38 62 4.139 3.568 -0.601 - 2TET C39 63 4.072 3.690 -0.633 - 2TET C40 64 3.934 3.688 -0.653 - 2TET C41 65 4.154 3.809 -0.642 - 2TET N2 66 4.169 3.874 -0.512 - 2TET C42 67 4.121 3.906 -0.749 - 2TET C43 68 3.563 3.301 -0.461 - 2TET C44 69 3.581 3.220 -0.353 - 2TET H20 70 3.812 3.420 -0.191 - 2TET H21 71 3.751 3.564 -0.358 - 2TET H22 72 3.753 3.714 -0.825 - 2TET H23 73 3.680 3.810 -1.029 - 2TET H24 74 3.604 3.891 -0.888 - 2TET H25 75 3.527 3.892 -1.048 - 2TET H26 76 3.350 3.573 -0.813 - 2TET H27 77 3.392 3.470 -0.593 - 2TET H28 78 3.870 3.355 -0.603 - 2TET H29 79 4.107 3.358 -0.560 - 2TET H30 80 4.245 3.557 -0.582 - 2TET H31 81 3.887 3.785 -0.670 - 2TET H32 82 4.249 3.764 -0.676 - 2TET H33 83 4.087 3.887 -0.454 - 2TET H34 84 4.192 3.987 -0.768 - 2TET H35 85 4.023 3.952 -0.728 - 2TET H36 86 4.104 3.850 -0.842 - 2TET H37 87 3.498 3.261 -0.538 - 2TET H38 88 3.522 3.130 -0.362 - 3TET C45 89 4.287 3.897 -0.448 - 3TET O5 90 4.394 3.881 -0.504 - 3TET C46 91 4.291 3.928 -0.304 - 3TET C47 92 4.175 3.951 -0.223 - 3TET C48 93 4.189 3.978 -0.085 - 3TET C49 94 4.321 3.997 -0.029 - 3TET C50 95 4.337 4.022 0.117 - 3TET C51 96 4.292 3.939 0.225 - 3TET C52 97 4.291 3.992 0.360 - 3TET C53 98 4.328 4.123 0.383 - 3TET O6 99 4.304 4.168 0.514 - 3TET C54 100 4.307 4.311 0.531 - 3TET C55 101 4.376 4.199 0.276 - 3TET C56 102 4.385 4.149 0.147 - 3TET C57 103 4.255 3.799 0.208 - 3TET C58 104 4.336 3.720 0.125 - 3TET C59 105 4.299 3.588 0.110 - 3TET C60 106 4.179 3.537 0.152 - 3TET C61 107 4.095 3.620 0.232 - 3TET C62 108 4.138 3.750 0.259 - 3TET C63 109 3.954 3.576 0.272 - 3TET N3 110 3.856 3.645 0.196 - 3TET C64 111 3.916 3.604 0.417 - 3TET C65 112 4.426 3.989 -0.118 - 3TET C66 113 4.417 3.955 -0.249 - 3TET H39 114 4.075 3.932 -0.264 - 3TET H40 115 4.108 3.976 -0.013 - 3TET H41 116 4.259 3.935 0.446 - 3TET H42 117 4.281 4.333 0.635 - 3TET H43 118 4.235 4.354 0.461 - 3TET H44 119 4.409 4.345 0.508 - 3TET H45 120 4.423 4.297 0.286 - 3TET H46 121 4.437 4.204 0.069 - 3TET H47 122 4.429 3.753 0.082 - 3TET H48 123 4.358 3.534 0.036 - 3TET H49 124 4.148 3.440 0.116 - 3TET H50 125 4.075 3.819 0.315 - 3TET H51 126 3.949 3.467 0.259 - 3TET H52 127 3.849 3.747 0.200 - 3TET H53 128 4.003 3.606 0.483 - 3TET H54 129 3.849 3.525 0.452 - 3TET H55 130 3.868 3.702 0.427 - 3TET H56 131 4.524 3.999 -0.073 - 3TET H57 132 4.506 3.948 -0.310 - 4TET C67 133 3.787 3.588 0.084 - 4TET O7 134 3.800 3.469 0.057 - 4TET C68 135 3.713 3.667 -0.004 - 4TET C69 136 3.592 3.620 -0.058 - 4TET C70 137 3.524 3.705 -0.145 - 4TET C71 138 3.566 3.833 -0.178 - 4TET C72 139 3.489 3.910 -0.275 - 4TET C73 140 3.449 4.048 -0.256 - 4TET C74 141 3.396 4.121 -0.362 - 4TET C75 142 3.354 4.059 -0.484 - 4TET O8 143 3.301 4.136 -0.583 - 4TET C76 144 3.185 4.094 -0.651 - 4TET C77 145 3.391 3.925 -0.500 - 4TET C78 146 3.453 3.847 -0.399 - 4TET C79 147 3.489 4.128 -0.133 - 4TET C80 148 3.558 4.253 -0.156 - 4TET C81 149 3.598 4.331 -0.049 - 4TET C82 150 3.583 4.292 0.084 - 4TET C83 151 3.513 4.166 0.115 - 4TET C84 152 3.469 4.090 0.002 - 4TET C85 153 3.490 4.126 0.262 - 4TET N4 154 3.575 4.014 0.282 - 4TET C86 155 3.339 4.096 0.288 - 4TET C87 156 3.680 3.882 -0.123 - 4TET C88 157 3.752 3.804 -0.032 - 4TET H58 158 3.558 3.519 -0.038 - 4TET H59 159 3.439 3.662 -0.198 - 4TET H60 160 3.378 4.227 -0.350 - 4TET H61 161 3.181 3.985 -0.658 - 4TET H62 162 3.183 4.131 -0.754 - 4TET H63 163 3.092 4.131 -0.605 - 4TET H64 164 3.386 3.878 -0.598 - 4TET H65 165 3.477 3.742 -0.409 - 4TET H66 166 3.574 4.281 -0.260 - 4TET H67 167 3.654 4.421 -0.069 - 4TET H68 168 3.617 4.360 0.161 - 4TET H69 169 3.422 3.993 0.018 - 4TET H70 170 3.507 4.209 0.330 - 4TET H71 171 3.554 3.925 0.236 - 4TET H72 172 3.283 4.188 0.303 - 4TET H73 173 3.330 4.036 0.380 - 4TET H74 174 3.298 4.043 0.202 - 4TET H75 175 3.712 3.984 -0.145 - 4TET H76 176 3.837 3.849 0.018 - 5CAP C89 177 4.031 3.079 0.979 - 5CAP O9 178 4.074 3.036 0.850 - 5CAP H77 179 4.074 3.176 1.006 - 5CAP H78 180 4.073 3.018 1.060 - 5CAP H79 181 3.923 3.080 0.986 - 6CAP C90 182 3.901 4.303 0.427 - 6CAP C91 183 3.892 4.155 0.375 - 6CAP C92 184 3.945 4.062 0.479 - 6CAP C93 185 3.986 4.148 0.253 - 6CAP O10 186 3.755 4.135 0.342 - 6CAP C94 187 3.712 4.024 0.286 - 6CAP O11 188 3.780 3.926 0.255 - 6CAP H80 189 3.843 4.364 0.357 - 6CAP H81 190 4.004 4.339 0.437 - 6CAP H82 191 3.851 4.311 0.524 - 6CAP H83 192 4.039 4.096 0.522 - 6CAP H84 193 3.951 3.959 0.442 - 6CAP H85 194 3.879 4.058 0.566 - 6CAP H86 195 4.090 4.181 0.266 - 6CAP H87 196 3.995 4.046 0.213 - 6CAP H88 197 3.940 4.206 0.174 - 4.37162 4.37162 4.37162 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 200000.0 - 197 - 1TET C1 1 4.158 2.566 -0.066 - 1TET O1 2 4.241 2.478 -0.044 - 1TET C2 3 4.163 2.678 0.026 - 1TET C3 4 4.233 2.675 0.150 - 1TET C4 5 4.237 2.786 0.230 - 1TET C5 6 4.177 2.909 0.187 - 1TET C6 7 4.198 3.028 0.274 - 1TET C7 8 4.091 3.095 0.332 - 1TET C8 9 4.115 3.206 0.414 - 1TET C9 10 4.247 3.251 0.437 - 1TET O2 11 4.252 3.364 0.517 - 1TET C10 12 4.376 3.435 0.536 - 1TET C11 13 4.352 3.187 0.369 - 1TET C12 14 4.329 3.073 0.295 - 1TET C13 15 3.945 3.047 0.311 - 1TET C14 16 3.911 2.904 0.320 - 1TET C15 17 3.784 2.863 0.286 - 1TET C16 18 3.681 2.953 0.265 - 1TET C17 19 3.704 3.088 0.270 - 1TET C18 20 3.836 3.134 0.285 - 1TET C19 21 3.595 3.189 0.251 - 1TET N1 22 3.600 3.235 0.119 - 1TET C20 23 3.598 3.296 0.360 - 1TET C21 24 4.106 2.913 0.069 - 1TET C22 25 4.092 2.793 -0.007 - 1TET H1 26 4.282 2.581 0.173 - 1TET H2 27 4.284 2.779 0.328 - 1TET H3 28 4.027 3.256 0.451 - 1TET H4 29 4.440 3.372 0.600 - 1TET H5 30 4.350 3.522 0.597 - 1TET H6 31 4.429 3.467 0.445 - 1TET H7 32 4.457 3.216 0.379 - 1TET H8 33 4.413 3.019 0.251 - 1TET H9 34 3.985 2.830 0.350 - 1TET H10 35 3.763 2.756 0.286 - 1TET H11 36 3.583 2.917 0.233 - 1TET H12 37 3.858 3.240 0.283 - 1TET H13 38 3.500 3.138 0.265 - 1TET H14 39 3.643 3.327 0.104 - 1TET H15 40 3.585 3.256 0.462 - 1TET H16 41 3.512 3.362 0.348 - 1TET H17 42 3.690 3.354 0.358 - 1TET H18 43 4.054 2.997 0.025 - 1TET H19 44 4.036 2.802 -0.099 - 2TET C23 45 3.524 3.192 0.016 - 2TET O3 46 3.457 3.089 0.022 - 2TET C24 47 3.524 3.268 -0.113 - 2TET C25 48 3.626 3.361 -0.146 - 2TET C26 49 3.621 3.436 -0.269 - 2TET C27 50 3.528 3.404 -0.369 - 2TET C28 51 3.529 3.488 -0.488 - 2TET C29 52 3.644 3.516 -0.568 - 2TET C30 53 3.623 3.591 -0.686 - 2TET C31 54 3.488 3.635 -0.724 - 2TET O4 55 3.464 3.703 -0.839 - 2TET C32 56 3.527 3.657 -0.958 - 2TET C33 57 3.381 3.618 -0.640 - 2TET C34 58 3.397 3.534 -0.526 - 2TET C35 59 3.783 3.473 -0.545 - 2TET C36 60 3.811 3.340 -0.511 - 2TET C37 61 3.940 3.284 -0.510 - 2TET C38 62 4.051 3.373 -0.519 - 2TET C39 63 4.028 3.514 -0.548 - 2TET C40 64 3.894 3.562 -0.555 - 2TET C41 65 4.152 3.598 -0.570 - 2TET N2 66 4.160 3.685 -0.458 - 2TET C42 67 4.112 3.677 -0.705 - 2TET C43 68 3.431 3.307 -0.336 - 2TET C44 69 3.432 3.234 -0.219 - 2TET H20 70 3.699 3.386 -0.072 - 2TET H21 71 3.705 3.502 -0.283 - 2TET H22 72 3.706 3.621 -0.749 - 2TET H23 73 3.514 3.549 -0.966 - 2TET H24 74 3.634 3.682 -0.960 - 2TET H25 75 3.486 3.710 -1.044 - 2TET H26 76 3.281 3.653 -0.669 - 2TET H27 77 3.305 3.515 -0.473 - 2TET H28 78 3.728 3.272 -0.496 - 2TET H29 79 3.947 3.178 -0.488 - 2TET H30 80 4.155 3.347 -0.502 - 2TET H31 81 3.890 3.669 -0.569 - 2TET H32 82 4.237 3.531 -0.579 - 2TET H33 83 4.074 3.703 -0.407 - 2TET H34 84 4.061 3.770 -0.676 - 2TET H35 85 4.050 3.623 -0.777 - 2TET H36 86 4.206 3.710 -0.751 - 2TET H37 87 3.364 3.276 -0.416 - 2TET H38 88 3.356 3.158 -0.210 - 3TET C45 89 4.273 3.763 -0.428 - 3TET O5 90 4.373 3.732 -0.492 - 3TET C46 91 4.288 3.830 -0.291 - 3TET C47 92 4.198 3.814 -0.187 - 3TET C48 93 4.220 3.877 -0.062 - 3TET C49 94 4.339 3.947 -0.041 - 3TET C50 95 4.370 4.003 0.099 - 3TET C51 96 4.360 3.924 0.215 - 3TET C52 97 4.379 3.984 0.346 - 3TET C53 98 4.412 4.117 0.362 - 3TET O6 99 4.432 4.186 0.476 - 3TET C54 100 4.411 4.121 0.603 - 3TET C55 101 4.417 4.195 0.243 - 3TET C56 102 4.402 4.136 0.116 - 3TET C57 103 4.321 3.789 0.214 - 3TET C58 104 4.410 3.692 0.161 - 3TET C59 105 4.368 3.560 0.169 - 3TET C60 106 4.233 3.523 0.187 - 3TET C61 107 4.143 3.622 0.231 - 3TET C62 108 4.191 3.750 0.252 - 3TET C63 109 3.999 3.573 0.255 - 3TET N3 110 3.909 3.659 0.179 - 3TET C64 111 3.965 3.561 0.398 - 3TET C65 112 4.429 3.957 -0.140 - 3TET C66 113 4.400 3.908 -0.270 - 3TET H39 114 4.116 3.744 -0.201 - 3TET H40 115 4.150 3.856 0.018 - 3TET H41 116 4.361 3.917 0.430 - 3TET H42 117 4.303 4.114 0.626 - 3TET H43 118 4.456 4.183 0.681 - 3TET H44 119 4.452 4.019 0.605 - 3TET H45 120 4.436 4.301 0.251 - 3TET H46 121 4.419 4.204 0.034 - 3TET H47 122 4.513 3.713 0.136 - 3TET H48 123 4.443 3.483 0.150 - 3TET H49 124 4.202 3.420 0.192 - 3TET H50 125 4.115 3.815 0.295 - 3TET H51 126 3.987 3.471 0.217 - 3TET H52 127 3.922 3.760 0.190 - 3TET H53 128 3.952 3.660 0.445 - 3TET H54 129 4.034 3.506 0.463 - 3TET H55 130 3.864 3.521 0.405 - 3TET H56 131 4.526 4.006 -0.134 - 3TET H57 132 4.465 3.921 -0.356 - 4TET C67 133 3.789 3.621 0.123 - 4TET O7 134 3.758 3.501 0.141 - 4TET C68 135 3.713 3.715 0.035 - 4TET C69 136 3.585 3.674 -0.016 - 4TET C70 137 3.521 3.757 -0.110 - 4TET C71 138 3.587 3.863 -0.164 - 4TET C72 139 3.528 3.946 -0.264 - 4TET C73 140 3.502 4.087 -0.254 - 4TET C74 141 3.448 4.152 -0.367 - 4TET C75 142 3.411 4.081 -0.484 - 4TET O8 143 3.357 4.159 -0.585 - 4TET C76 144 3.319 4.085 -0.696 - 4TET C77 145 3.431 3.940 -0.487 - 4TET C78 146 3.496 3.881 -0.381 - 4TET C79 147 3.531 4.169 -0.133 - 4TET C80 148 3.578 4.301 -0.149 - 4TET C81 149 3.607 4.370 -0.030 - 4TET C82 150 3.614 4.300 0.097 - 4TET C83 151 3.559 4.168 0.107 - 4TET C84 152 3.507 4.117 -0.004 - 4TET C85 153 3.564 4.091 0.242 - 4TET N4 154 3.679 3.995 0.246 - 4TET C86 155 3.431 4.023 0.258 - 4TET C87 156 3.717 3.891 -0.126 - 4TET C88 157 3.777 3.823 -0.020 - 4TET H58 158 3.536 3.582 0.014 - 4TET H59 159 3.420 3.736 -0.141 - 4TET H60 160 3.432 4.259 -0.366 - 4TET H61 161 3.306 4.145 -0.788 - 4TET H62 162 3.217 4.046 -0.683 - 4TET H63 163 3.381 3.998 -0.719 - 4TET H64 164 3.385 3.875 -0.560 - 4TET H65 165 3.512 3.773 -0.384 - 4TET H66 166 3.608 4.344 -0.243 - 4TET H67 167 3.647 4.471 -0.031 - 4TET H68 168 3.661 4.348 0.182 - 4TET H69 169 3.457 4.020 0.006 - 4TET H70 170 3.572 4.157 0.330 - 4TET H71 171 3.672 3.927 0.171 - 4TET H72 172 3.424 4.006 0.365 - 4TET H73 173 3.428 3.931 0.198 - 4TET H74 174 3.344 4.080 0.225 - 4TET H75 175 3.775 3.975 -0.163 - 4TET H76 176 3.876 3.853 0.007 - 5CAP C89 177 4.066 2.447 -0.240 - 5CAP O9 178 4.068 2.569 -0.167 - 5CAP H77 179 4.161 2.425 -0.290 - 5CAP H78 180 3.993 2.450 -0.322 - 5CAP H79 181 4.031 2.368 -0.173 - 6CAP C90 182 3.940 4.341 0.449 - 6CAP C91 183 3.962 4.205 0.377 - 6CAP C92 184 4.043 4.112 0.470 - 6CAP C93 185 4.031 4.234 0.242 - 6CAP O10 186 3.834 4.152 0.344 - 6CAP C94 187 3.808 4.030 0.273 - 6CAP O11 188 3.891 3.954 0.228 - 6CAP H80 189 4.033 4.384 0.485 - 6CAP H81 190 3.877 4.329 0.538 - 6CAP H82 191 3.888 4.415 0.386 - 6CAP H83 192 3.972 4.064 0.537 - 6CAP H84 193 4.109 4.180 0.526 - 6CAP H85 194 4.092 4.036 0.411 - 6CAP H86 195 4.113 4.307 0.249 - 6CAP H87 196 4.070 4.148 0.186 - 6CAP H88 197 3.965 4.276 0.167 - 4.37346 4.37346 4.37346 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 206000.0 - 197 - 1TET C1 1 3.865 3.219 0.706 - 1TET O1 2 3.787 3.132 0.747 - 1TET C2 3 3.945 3.182 0.587 - 1TET C3 4 3.926 3.057 0.512 - 1TET C4 5 4.006 3.026 0.405 - 1TET C5 6 4.113 3.107 0.362 - 1TET C6 7 4.188 3.089 0.231 - 1TET C7 8 4.150 3.012 0.122 - 1TET C8 9 4.238 3.005 0.010 - 1TET C9 10 4.355 3.069 0.010 - 1TET O2 11 4.421 3.057 -0.108 - 1TET C10 12 4.541 3.130 -0.123 - 1TET C11 13 4.400 3.143 0.123 - 1TET C12 14 4.317 3.147 0.237 - 1TET C13 15 4.024 2.938 0.107 - 1TET C14 16 4.021 2.796 0.086 - 1TET C15 17 3.890 2.738 0.057 - 1TET C16 18 3.775 2.814 0.058 - 1TET C17 19 3.783 2.950 0.087 - 1TET C18 20 3.906 3.007 0.111 - 1TET C19 21 3.665 3.035 0.092 - 1TET N1 22 3.676 3.127 -0.012 - 1TET C20 23 3.651 3.113 0.229 - 1TET C21 24 4.135 3.223 0.440 - 1TET C22 25 4.060 3.251 0.555 - 1TET H1 26 3.839 2.995 0.529 - 1TET H2 27 3.983 2.931 0.358 - 1TET H3 28 4.214 2.945 -0.077 - 1TET H4 29 4.524 3.238 -0.126 - 1TET H5 30 4.584 3.096 -0.218 - 1TET H6 31 4.605 3.099 -0.041 - 1TET H7 32 4.492 3.201 0.125 - 1TET H8 33 4.359 3.179 0.331 - 1TET H9 34 4.111 2.737 0.078 - 1TET H10 35 3.896 2.632 0.036 - 1TET H11 36 3.680 2.770 0.030 - 1TET H12 37 3.915 3.114 0.127 - 1TET H13 38 3.579 2.969 0.084 - 1TET H14 39 3.718 3.219 -0.001 - 1TET H15 40 3.653 3.042 0.311 - 1TET H16 41 3.547 3.148 0.236 - 1TET H17 42 3.725 3.192 0.245 - 1TET H18 43 4.205 3.300 0.409 - 1TET H19 44 4.086 3.342 0.609 - 2TET C23 45 3.631 3.099 -0.142 - 2TET O3 46 3.577 2.990 -0.157 - 2TET C24 47 3.626 3.200 -0.248 - 2TET C25 48 3.704 3.314 -0.246 - 2TET C26 49 3.695 3.413 -0.346 - 2TET C27 50 3.615 3.389 -0.454 - 2TET C28 51 3.595 3.499 -0.553 - 2TET C29 52 3.702 3.553 -0.626 - 2TET C30 53 3.681 3.664 -0.709 - 2TET C31 54 3.548 3.725 -0.720 - 2TET O4 55 3.518 3.824 -0.809 - 2TET C32 56 3.630 3.893 -0.871 - 2TET C33 57 3.451 3.668 -0.643 - 2TET C34 58 3.468 3.553 -0.564 - 2TET C35 59 3.840 3.497 -0.642 - 2TET C36 60 3.853 3.356 -0.647 - 2TET C37 61 3.984 3.295 -0.661 - 2TET C38 62 4.093 3.377 -0.682 - 2TET C39 63 4.080 3.514 -0.682 - 2TET C40 64 3.954 3.574 -0.667 - 2TET C41 65 4.199 3.596 -0.692 - 2TET N2 66 4.207 3.676 -0.575 - 2TET C42 67 4.197 3.681 -0.822 - 2TET C43 68 3.544 3.273 -0.468 - 2TET C44 69 3.551 3.175 -0.365 - 2TET H20 70 3.762 3.332 -0.156 - 2TET H21 71 3.752 3.504 -0.335 - 2TET H22 72 3.760 3.712 -0.765 - 2TET H23 73 3.589 3.959 -0.948 - 2TET H24 74 3.702 3.826 -0.917 - 2TET H25 75 3.681 3.953 -0.795 - 2TET H26 76 3.353 3.715 -0.647 - 2TET H27 77 3.387 3.512 -0.506 - 2TET H28 78 3.774 3.283 -0.638 - 2TET H29 79 4.000 3.188 -0.666 - 2TET H30 80 4.183 3.323 -0.701 - 2TET H31 81 3.945 3.682 -0.668 - 2TET H32 82 4.289 3.532 -0.696 - 2TET H33 83 4.128 3.674 -0.512 - 2TET H34 84 4.206 3.611 -0.905 - 2TET H35 85 4.278 3.753 -0.827 - 2TET H36 86 4.107 3.741 -0.820 - 2TET H37 87 3.477 3.254 -0.551 - 2TET H38 88 3.491 3.086 -0.380 - 3TET C45 89 4.316 3.756 -0.535 - 3TET O5 90 4.414 3.757 -0.611 - 3TET C46 91 4.319 3.826 -0.408 - 3TET C47 92 4.206 3.820 -0.322 - 3TET C48 93 4.213 3.866 -0.187 - 3TET C49 94 4.323 3.941 -0.143 - 3TET C50 95 4.322 3.989 -0.010 - 3TET C51 96 4.294 3.905 0.104 - 3TET C52 97 4.303 3.959 0.231 - 3TET C53 98 4.336 4.094 0.252 - 3TET O6 99 4.354 4.139 0.379 - 3TET C54 100 4.245 4.216 0.439 - 3TET C55 101 4.375 4.172 0.143 - 3TET C56 102 4.366 4.116 0.014 - 3TET C57 103 4.271 3.761 0.094 - 3TET C58 104 4.359 3.678 0.036 - 3TET C59 105 4.335 3.539 0.036 - 3TET C60 106 4.220 3.488 0.093 - 3TET C61 107 4.134 3.572 0.158 - 3TET C62 108 4.160 3.710 0.160 - 3TET C63 109 4.011 3.513 0.233 - 3TET N3 110 3.886 3.574 0.188 - 3TET C64 111 4.019 3.545 0.380 - 3TET C65 112 4.436 3.961 -0.237 - 3TET C66 113 4.431 3.902 -0.365 - 3TET H39 114 4.113 3.770 -0.344 - 3TET H40 115 4.129 3.853 -0.119 - 3TET H41 116 4.290 3.898 0.320 - 3TET H42 117 4.211 4.167 0.531 - 3TET H43 118 4.158 4.207 0.373 - 3TET H44 119 4.269 4.320 0.462 - 3TET H45 120 4.410 4.272 0.162 - 3TET H46 121 4.396 4.186 -0.063 - 3TET H47 122 4.446 3.727 -0.009 - 3TET H48 123 4.400 3.471 -0.017 - 3TET H49 124 4.202 3.381 0.097 - 3TET H50 125 4.089 3.778 0.206 - 3TET H51 126 4.003 3.405 0.222 - 3TET H52 127 3.878 3.674 0.207 - 3TET H53 128 4.116 3.515 0.416 - 3TET H54 129 3.941 3.492 0.438 - 3TET H55 130 4.012 3.651 0.405 - 3TET H56 131 4.524 4.017 -0.206 - 3TET H57 132 4.513 3.929 -0.431 - 4TET C67 133 3.813 3.537 0.079 - 4TET O7 134 3.795 3.419 0.053 - 4TET C68 135 3.747 3.645 0.000 - 4TET C69 136 3.807 3.774 -0.003 - 4TET C70 137 3.737 3.870 -0.076 - 4TET C71 138 3.615 3.839 -0.147 - 4TET C72 139 3.547 3.939 -0.234 - 4TET C73 140 3.497 4.063 -0.187 - 4TET C74 141 3.450 4.149 -0.291 - 4TET C75 142 3.441 4.110 -0.424 - 4TET O8 143 3.401 4.215 -0.511 - 4TET C76 144 3.481 4.235 -0.626 - 4TET C77 145 3.480 3.983 -0.464 - 4TET C78 146 3.528 3.899 -0.368 - 4TET C79 147 3.516 4.116 -0.046 - 4TET C80 148 3.557 4.246 -0.017 - 4TET C81 149 3.574 4.295 0.116 - 4TET C82 150 3.553 4.215 0.224 - 4TET C83 151 3.511 4.082 0.201 - 4TET C84 152 3.492 4.036 0.068 - 4TET C85 153 3.498 3.986 0.309 - 4TET N4 154 3.609 3.889 0.294 - 4TET C86 155 3.359 3.910 0.314 - 4TET C87 156 3.566 3.705 -0.147 - 4TET C88 157 3.631 3.610 -0.072 - 4TET H58 158 3.898 3.794 0.052 - 4TET H59 159 3.768 3.973 -0.087 - 4TET H60 160 3.427 4.254 -0.272 - 4TET H61 161 3.483 4.341 -0.655 - 4TET H62 162 3.441 4.181 -0.713 - 4TET H63 163 3.582 4.194 -0.615 - 4TET H64 164 3.481 3.960 -0.571 - 4TET H65 165 3.559 3.802 -0.406 - 4TET H66 166 3.589 4.315 -0.095 - 4TET H67 167 3.615 4.395 0.131 - 4TET H68 168 3.582 4.246 0.325 - 4TET H69 169 3.453 3.936 0.062 - 4TET H70 170 3.510 4.043 0.403 - 4TET H71 171 3.638 3.846 0.207 - 4TET H72 172 3.349 3.844 0.227 - 4TET H73 173 3.276 3.981 0.312 - 4TET H74 174 3.354 3.844 0.402 - 4TET H75 175 3.472 3.680 -0.194 - 4TET H76 176 3.602 3.506 -0.077 - 5CAP C89 177 3.808 3.371 0.879 - 5CAP O9 178 3.878 3.342 0.761 - 5CAP H77 179 3.851 3.458 0.931 - 5CAP H78 180 3.809 3.293 0.956 - 5CAP H79 181 3.704 3.396 0.859 - 6CAP C90 182 3.837 3.816 0.667 - 6CAP C91 183 3.829 3.945 0.584 - 6CAP C92 184 3.971 3.980 0.524 - 6CAP C93 185 3.795 4.060 0.682 - 6CAP O10 186 3.714 3.940 0.500 - 6CAP C94 187 3.714 3.871 0.386 - 6CAP O11 188 3.802 3.794 0.345 - 6CAP H80 189 3.744 3.807 0.725 - 6CAP H81 190 3.928 3.814 0.728 - 6CAP H82 191 3.843 3.722 0.610 - 6CAP H83 192 4.035 4.012 0.606 - 6CAP H84 193 3.962 4.065 0.455 - 6CAP H85 194 4.024 3.898 0.472 - 6CAP H86 195 3.698 4.047 0.729 - 6CAP H87 196 3.875 4.065 0.756 - 6CAP H88 197 3.792 4.155 0.628 - 4.35269 4.35269 4.35269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 224000.0 - 197 - 1TET C1 1 4.057 2.455 -0.019 - 1TET O1 2 4.123 2.354 -0.002 - 1TET C2 3 4.088 2.582 0.053 - 1TET C3 4 4.205 2.599 0.128 - 1TET C4 5 4.234 2.726 0.184 - 1TET C5 6 4.143 2.833 0.176 - 1TET C6 7 4.175 2.961 0.241 - 1TET C7 8 4.073 3.046 0.296 - 1TET C8 9 4.111 3.170 0.348 - 1TET C9 10 4.247 3.213 0.365 - 1TET O2 11 4.269 3.335 0.419 - 1TET C10 12 4.407 3.361 0.457 - 1TET C11 13 4.346 3.122 0.312 - 1TET C12 14 4.308 3.003 0.252 - 1TET C13 15 3.928 3.015 0.303 - 1TET C14 16 3.870 2.902 0.359 - 1TET C15 17 3.736 2.884 0.367 - 1TET C16 18 3.648 2.981 0.323 - 1TET C17 19 3.697 3.098 0.268 - 1TET C18 20 3.836 3.111 0.259 - 1TET C19 21 3.606 3.213 0.221 - 1TET N1 22 3.639 3.266 0.090 - 1TET C20 23 3.622 3.333 0.315 - 1TET C21 24 4.026 2.813 0.102 - 1TET C22 25 3.997 2.689 0.042 - 1TET H1 26 4.281 2.523 0.141 - 1TET H2 27 4.328 2.738 0.237 - 1TET H3 28 4.048 3.246 0.393 - 1TET H4 29 4.449 3.278 0.514 - 1TET H5 30 4.408 3.447 0.525 - 1TET H6 31 4.470 3.385 0.371 - 1TET H7 32 4.450 3.152 0.322 - 1TET H8 33 4.389 2.948 0.207 - 1TET H9 34 3.930 2.824 0.404 - 1TET H10 35 3.698 2.797 0.419 - 1TET H11 36 3.542 2.964 0.335 - 1TET H12 37 3.873 3.207 0.226 - 1TET H13 38 3.502 3.180 0.224 - 1TET H14 39 3.702 3.345 0.082 - 1TET H15 40 3.571 3.308 0.409 - 1TET H16 41 3.572 3.424 0.280 - 1TET H17 42 3.724 3.363 0.339 - 1TET H18 43 3.961 2.896 0.075 - 1TET H19 44 3.910 2.684 -0.022 - 2TET C23 45 3.564 3.238 -0.023 - 2TET O3 46 3.461 3.167 -0.008 - 2TET C24 47 3.579 3.303 -0.152 - 2TET C25 48 3.687 3.388 -0.173 - 2TET C26 49 3.705 3.443 -0.301 - 2TET C27 50 3.612 3.441 -0.399 - 2TET C28 51 3.633 3.500 -0.527 - 2TET C29 52 3.749 3.486 -0.603 - 2TET C30 53 3.759 3.556 -0.724 - 2TET C31 54 3.660 3.638 -0.774 - 2TET O4 55 3.681 3.693 -0.898 - 2TET C32 56 3.585 3.786 -0.954 - 2TET C33 57 3.546 3.653 -0.701 - 2TET C34 58 3.532 3.580 -0.580 - 2TET C35 59 3.866 3.404 -0.559 - 2TET C36 60 3.853 3.272 -0.523 - 2TET C37 61 3.965 3.199 -0.485 - 2TET C38 62 4.093 3.250 -0.497 - 2TET C39 63 4.110 3.382 -0.536 - 2TET C40 64 3.995 3.457 -0.568 - 2TET C41 65 4.246 3.449 -0.541 - 2TET N2 66 4.237 3.568 -0.464 - 2TET C42 67 4.287 3.470 -0.690 - 2TET C43 68 3.504 3.355 -0.379 - 2TET C44 69 3.489 3.284 -0.263 - 2TET H20 70 3.761 3.399 -0.095 - 2TET H21 71 3.794 3.503 -0.314 - 2TET H22 72 3.847 3.532 -0.782 - 2TET H23 73 3.490 3.733 -0.961 - 2TET H24 74 3.616 3.805 -1.057 - 2TET H25 75 3.566 3.877 -0.895 - 2TET H26 76 3.461 3.703 -0.746 - 2TET H27 77 3.433 3.584 -0.536 - 2TET H28 78 3.754 3.227 -0.522 - 2TET H29 79 3.943 3.095 -0.462 - 2TET H30 80 4.184 3.194 -0.474 - 2TET H31 81 3.996 3.559 -0.604 - 2TET H32 82 4.328 3.393 -0.495 - 2TET H33 83 4.163 3.568 -0.394 - 2TET H34 84 4.195 3.479 -0.747 - 2TET H35 85 4.346 3.384 -0.726 - 2TET H36 86 4.337 3.566 -0.698 - 2TET H37 87 3.428 3.346 -0.456 - 2TET H38 88 3.405 3.215 -0.262 - 3TET C45 89 4.346 3.653 -0.439 - 3TET O5 90 4.454 3.629 -0.494 - 3TET C46 91 4.326 3.761 -0.338 - 3TET C47 92 4.209 3.788 -0.266 - 3TET C48 93 4.203 3.896 -0.175 - 3TET C49 94 4.321 3.974 -0.147 - 3TET C50 95 4.335 4.057 -0.025 - 3TET C51 96 4.312 4.008 0.109 - 3TET C52 97 4.312 4.094 0.221 - 3TET C53 98 4.345 4.227 0.200 - 3TET O6 99 4.370 4.289 0.311 - 3TET C54 100 4.445 4.410 0.305 - 3TET C55 101 4.369 4.277 0.070 - 3TET C56 102 4.363 4.191 -0.040 - 3TET C57 103 4.297 3.865 0.126 - 3TET C58 104 4.400 3.782 0.079 - 3TET C59 105 4.386 3.647 0.100 - 3TET C60 106 4.276 3.596 0.168 - 3TET C61 107 4.174 3.675 0.215 - 3TET C62 108 4.189 3.814 0.192 - 3TET C63 109 4.043 3.614 0.263 - 3TET N3 110 3.924 3.689 0.210 - 3TET C64 111 4.032 3.629 0.419 - 3TET C65 112 4.436 3.946 -0.215 - 3TET C66 113 4.442 3.845 -0.314 - 3TET H39 114 4.120 3.727 -0.273 - 3TET H40 115 4.113 3.897 -0.114 - 3TET H41 116 4.300 4.052 0.319 - 3TET H42 117 4.450 4.452 0.406 - 3TET H43 118 4.409 4.488 0.238 - 3TET H44 119 4.551 4.390 0.283 - 3TET H45 120 4.386 4.383 0.056 - 3TET H46 121 4.381 4.241 -0.135 - 3TET H47 122 4.483 3.830 0.028 - 3TET H48 123 4.458 3.577 0.060 - 3TET H49 124 4.264 3.489 0.175 - 3TET H50 125 4.109 3.880 0.224 - 3TET H51 126 4.046 3.507 0.242 - 3TET H52 127 3.933 3.791 0.216 - 3TET H53 128 4.120 3.573 0.453 - 3TET H54 129 3.935 3.590 0.449 - 3TET H55 130 4.044 3.735 0.446 - 3TET H56 131 4.529 4.000 -0.195 - 3TET H57 132 4.539 3.835 -0.361 - 4TET C67 133 3.822 3.634 0.141 - 4TET O7 134 3.810 3.509 0.145 - 4TET C68 135 3.724 3.706 0.049 - 4TET C69 136 3.602 3.657 0.001 - 4TET C70 137 3.517 3.730 -0.080 - 4TET C71 138 3.553 3.859 -0.121 - 4TET C72 139 3.457 3.942 -0.200 - 4TET C73 140 3.427 4.074 -0.170 - 4TET C74 141 3.336 4.141 -0.257 - 4TET C75 142 3.281 4.080 -0.373 - 4TET O8 143 3.192 4.137 -0.460 - 4TET C76 144 3.164 4.280 -0.448 - 4TET C77 145 3.323 3.950 -0.407 - 4TET C78 146 3.410 3.885 -0.318 - 4TET C79 147 3.474 4.142 -0.051 - 4TET C80 148 3.506 4.282 -0.063 - 4TET C81 149 3.546 4.355 0.053 - 4TET C82 150 3.556 4.291 0.175 - 4TET C83 151 3.524 4.152 0.187 - 4TET C84 152 3.480 4.081 0.073 - 4TET C85 153 3.534 4.076 0.318 - 4TET N4 154 3.650 3.985 0.311 - 4TET C86 155 3.407 4.001 0.357 - 4TET C87 156 3.680 3.905 -0.086 - 4TET C88 157 3.763 3.837 0.002 - 4TET H58 158 3.568 3.557 0.024 - 4TET H59 159 3.415 3.699 -0.102 - 4TET H60 160 3.309 4.242 -0.225 - 4TET H61 161 3.253 4.332 -0.484 - 4TET H62 162 3.148 4.314 -0.345 - 4TET H63 163 3.076 4.301 -0.508 - 4TET H64 164 3.290 3.906 -0.500 - 4TET H65 165 3.446 3.791 -0.357 - 4TET H66 166 3.501 4.336 -0.157 - 4TET H67 167 3.563 4.462 0.050 - 4TET H68 168 3.602 4.345 0.256 - 4TET H69 169 3.449 3.977 0.077 - 4TET H70 170 3.539 4.144 0.403 - 4TET H71 171 3.656 3.921 0.232 - 4TET H72 172 3.420 3.963 0.459 - 4TET H73 173 3.378 3.920 0.291 - 4TET H74 174 3.322 4.069 0.358 - 4TET H75 175 3.711 4.006 -0.113 - 4TET H76 176 3.863 3.872 0.026 - 5CAP C89 177 3.907 2.353 -0.174 - 5CAP O9 178 3.957 2.472 -0.109 - 5CAP H77 179 3.901 2.275 -0.097 - 5CAP H78 180 3.975 2.320 -0.252 - 5CAP H79 181 3.806 2.372 -0.213 - 6CAP C90 182 4.009 4.093 0.534 - 6CAP C91 183 3.918 4.189 0.450 - 6CAP C92 184 3.998 4.229 0.324 - 6CAP C93 185 3.901 4.314 0.533 - 6CAP O10 186 3.793 4.131 0.423 - 6CAP C94 187 3.777 4.027 0.340 - 6CAP O11 188 3.865 3.951 0.301 - 6CAP H80 189 4.038 4.008 0.472 - 6CAP H81 190 3.957 4.048 0.620 - 6CAP H82 191 4.091 4.150 0.577 - 6CAP H83 192 3.943 4.287 0.249 - 6CAP H84 193 4.034 4.137 0.275 - 6CAP H85 194 4.086 4.283 0.359 - 6CAP H86 195 3.836 4.386 0.485 - 6CAP H87 196 3.846 4.295 0.626 - 6CAP H88 197 3.991 4.371 0.559 - 4.35674 4.35674 4.35674 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 234000.0 - 197 - 1TET C1 1 3.877 3.004 0.680 - 1TET O1 2 3.805 2.905 0.677 - 1TET C2 3 3.978 3.017 0.572 - 1TET C3 4 4.064 3.121 0.564 - 1TET C4 5 4.154 3.141 0.460 - 1TET C5 6 4.154 3.053 0.352 - 1TET C6 7 4.239 3.074 0.225 - 1TET C7 8 4.208 3.023 0.094 - 1TET C8 9 4.303 3.032 -0.009 - 1TET C9 10 4.429 3.091 0.011 - 1TET O2 11 4.524 3.095 -0.093 - 1TET C10 12 4.656 3.144 -0.059 - 1TET C11 13 4.451 3.152 0.141 - 1TET C12 14 4.358 3.142 0.244 - 1TET C13 15 4.075 2.972 0.061 - 1TET C14 16 4.065 2.849 -0.013 - 1TET C15 17 3.938 2.799 -0.037 - 1TET C16 18 3.823 2.872 -0.006 - 1TET C17 19 3.825 2.995 0.060 - 1TET C18 20 3.957 3.043 0.090 - 1TET C19 21 3.701 3.069 0.098 - 1TET N1 22 3.665 3.169 -0.004 - 1TET C20 23 3.716 3.137 0.238 - 1TET C21 24 4.072 2.937 0.368 - 1TET C22 25 3.994 2.918 0.471 - 1TET H1 26 4.061 3.199 0.640 - 1TET H2 27 4.205 3.237 0.460 - 1TET H3 28 4.278 2.993 -0.107 - 1TET H4 29 4.718 3.125 -0.148 - 1TET H5 30 4.691 3.085 0.025 - 1TET H6 31 4.659 3.251 -0.035 - 1TET H7 32 4.540 3.210 0.164 - 1TET H8 33 4.385 3.180 0.342 - 1TET H9 34 4.143 2.791 -0.060 - 1TET H10 35 3.921 2.700 -0.078 - 1TET H11 36 3.729 2.825 -0.036 - 1TET H12 37 3.968 3.137 0.143 - 1TET H13 38 3.625 2.992 0.112 - 1TET H14 39 3.704 3.263 0.003 - 1TET H15 40 3.775 3.065 0.294 - 1TET H16 41 3.617 3.155 0.280 - 1TET H17 42 3.768 3.233 0.235 - 1TET H18 43 4.081 2.852 0.300 - 1TET H19 44 3.930 2.830 0.467 - 2TET C23 45 3.591 3.137 -0.113 - 2TET O3 46 3.544 3.024 -0.116 - 2TET C24 47 3.576 3.228 -0.227 - 2TET C25 48 3.676 3.325 -0.240 - 2TET C26 49 3.668 3.417 -0.338 - 2TET C27 50 3.566 3.407 -0.433 - 2TET C28 51 3.557 3.513 -0.538 - 2TET C29 52 3.661 3.552 -0.628 - 2TET C30 53 3.640 3.645 -0.737 - 2TET C31 54 3.511 3.699 -0.746 - 2TET O4 55 3.472 3.792 -0.838 - 2TET C32 56 3.465 3.749 -0.978 - 2TET C33 57 3.410 3.662 -0.659 - 2TET C34 58 3.435 3.569 -0.556 - 2TET C35 59 3.795 3.491 -0.628 - 2TET C36 60 3.817 3.351 -0.623 - 2TET C37 61 3.941 3.291 -0.625 - 2TET C38 62 4.050 3.376 -0.615 - 2TET C39 63 4.039 3.513 -0.611 - 2TET C40 64 3.910 3.571 -0.617 - 2TET C41 65 4.167 3.597 -0.618 - 2TET N2 66 4.177 3.677 -0.495 - 2TET C42 67 4.163 3.693 -0.739 - 2TET C43 68 3.469 3.304 -0.424 - 2TET C44 69 3.473 3.217 -0.317 - 2TET H20 70 3.755 3.331 -0.166 - 2TET H21 71 3.739 3.498 -0.348 - 2TET H22 72 3.715 3.673 -0.810 - 2TET H23 73 3.455 3.641 -0.967 - 2TET H24 74 3.557 3.779 -1.028 - 2TET H25 75 3.381 3.793 -1.032 - 2TET H26 76 3.309 3.702 -0.666 - 2TET H27 77 3.352 3.538 -0.494 - 2TET H28 78 3.734 3.280 -0.621 - 2TET H29 79 3.953 3.184 -0.617 - 2TET H30 80 4.146 3.326 -0.606 - 2TET H31 81 3.902 3.678 -0.605 - 2TET H32 82 4.255 3.532 -0.619 - 2TET H33 83 4.089 3.679 -0.442 - 2TET H34 84 4.079 3.761 -0.722 - 2TET H35 85 4.157 3.634 -0.831 - 2TET H36 86 4.257 3.748 -0.738 - 2TET H37 87 3.392 3.295 -0.502 - 2TET H38 88 3.394 3.142 -0.307 - 3TET C45 89 4.286 3.698 -0.416 - 3TET O5 90 4.394 3.667 -0.456 - 3TET C46 91 4.273 3.766 -0.288 - 3TET C47 92 4.152 3.807 -0.217 - 3TET C48 93 4.153 3.867 -0.084 - 3TET C49 94 4.279 3.892 -0.030 - 3TET C50 95 4.301 3.941 0.103 - 3TET C51 96 4.288 3.861 0.216 - 3TET C52 97 4.323 3.901 0.343 - 3TET C53 98 4.356 4.033 0.365 - 3TET O6 99 4.371 4.068 0.499 - 3TET C54 100 4.356 4.210 0.529 - 3TET C55 101 4.360 4.119 0.255 - 3TET C56 102 4.346 4.073 0.125 - 3TET C57 103 4.249 3.723 0.203 - 3TET C58 104 4.334 3.631 0.143 - 3TET C59 105 4.295 3.499 0.120 - 3TET C60 106 4.173 3.459 0.163 - 3TET C61 107 4.085 3.546 0.231 - 3TET C62 108 4.121 3.682 0.245 - 3TET C63 109 3.940 3.501 0.271 - 3TET N3 110 3.858 3.589 0.194 - 3TET C64 111 3.923 3.509 0.426 - 3TET C65 112 4.394 3.866 -0.107 - 3TET C66 113 4.392 3.802 -0.225 - 3TET H39 114 4.056 3.782 -0.260 - 3TET H40 115 4.061 3.886 -0.030 - 3TET H41 116 4.319 3.841 0.434 - 3TET H42 117 4.422 4.274 0.471 - 3TET H43 118 4.370 4.224 0.636 - 3TET H44 119 4.252 4.229 0.501 - 3TET H45 120 4.391 4.222 0.269 - 3TET H46 121 4.366 4.143 0.044 - 3TET H47 122 4.431 3.658 0.102 - 3TET H48 123 4.354 3.424 0.068 - 3TET H49 124 4.146 3.355 0.144 - 3TET H50 125 4.048 3.746 0.294 - 3TET H51 126 3.915 3.398 0.242 - 3TET H52 127 3.827 3.675 0.238 - 3TET H53 128 3.980 3.426 0.468 - 3TET H54 129 3.819 3.495 0.458 - 3TET H55 130 3.957 3.607 0.460 - 3TET H56 131 4.493 3.879 -0.064 - 3TET H57 132 4.488 3.783 -0.272 - 4TET C67 133 3.794 3.559 0.079 - 4TET O7 134 3.778 3.441 0.053 - 4TET C68 135 3.729 3.663 0.001 - 4TET C69 136 3.771 3.798 0.004 - 4TET C70 137 3.719 3.896 -0.088 - 4TET C71 138 3.612 3.861 -0.176 - 4TET C72 139 3.559 3.955 -0.274 - 4TET C73 140 3.534 4.093 -0.247 - 4TET C74 141 3.496 4.171 -0.361 - 4TET C75 142 3.477 4.121 -0.493 - 4TET O8 143 3.450 4.191 -0.602 - 4TET C76 144 3.402 4.331 -0.593 - 4TET C77 145 3.500 3.986 -0.513 - 4TET C78 146 3.531 3.908 -0.402 - 4TET C79 147 3.558 4.149 -0.111 - 4TET C80 148 3.616 4.281 -0.089 - 4TET C81 149 3.631 4.326 0.039 - 4TET C82 150 3.601 4.249 0.154 - 4TET C83 151 3.532 4.128 0.133 - 4TET C84 152 3.514 4.075 0.001 - 4TET C85 153 3.502 4.042 0.256 - 4TET N4 154 3.607 3.944 0.272 - 4TET C86 155 3.369 3.968 0.236 - 4TET C87 156 3.575 3.731 -0.182 - 4TET C88 157 3.627 3.635 -0.092 - 4TET H58 158 3.859 3.830 0.061 - 4TET H59 159 3.767 3.993 -0.084 - 4TET H60 160 3.492 4.277 -0.344 - 4TET H61 161 3.482 4.404 -0.612 - 4TET H62 162 3.369 4.349 -0.490 - 4TET H63 163 3.323 4.349 -0.667 - 4TET H64 164 3.497 3.943 -0.612 - 4TET H65 165 3.540 3.803 -0.430 - 4TET H66 166 3.646 4.331 -0.180 - 4TET H67 167 3.677 4.424 0.041 - 4TET H68 168 3.626 4.284 0.253 - 4TET H69 169 3.463 3.981 -0.016 - 4TET H70 170 3.498 4.106 0.344 - 4TET H71 171 3.608 3.879 0.195 - 4TET H72 172 3.280 4.021 0.272 - 4TET H73 173 3.368 3.883 0.306 - 4TET H74 174 3.348 3.932 0.135 - 4TET H75 175 3.498 3.684 -0.243 - 4TET H76 176 3.576 3.540 -0.109 - 5CAP C89 177 3.792 3.084 0.888 - 5CAP O9 178 3.877 3.105 0.771 - 5CAP H77 179 3.840 3.004 0.945 - 5CAP H78 180 3.688 3.066 0.859 - 5CAP H79 181 3.802 3.173 0.952 - 6CAP C90 182 3.993 4.108 0.287 - 6CAP C91 183 3.896 4.115 0.413 - 6CAP C92 184 3.906 4.255 0.471 - 6CAP C93 185 3.954 4.027 0.524 - 6CAP O10 186 3.753 4.084 0.386 - 6CAP C94 187 3.724 3.971 0.330 - 6CAP O11 188 3.792 3.870 0.334 - 6CAP H80 189 4.089 4.152 0.314 - 6CAP H81 190 3.945 4.167 0.208 - 6CAP H82 191 4.005 4.013 0.235 - 6CAP H83 192 3.859 4.258 0.571 - 6CAP H84 193 3.855 4.327 0.405 - 6CAP H85 194 4.008 4.283 0.496 - 6CAP H86 195 4.052 4.062 0.553 - 6CAP H87 196 3.884 4.023 0.608 - 6CAP H88 197 3.972 3.922 0.497 - 4.36409 4.36409 4.36409 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 236000.0 - 197 - 1TET C1 1 3.974 2.495 0.570 - 1TET O1 2 3.983 2.377 0.525 - 1TET C2 3 4.021 2.603 0.486 - 1TET C3 4 3.970 2.731 0.499 - 1TET C4 5 4.006 2.833 0.406 - 1TET C5 6 4.105 2.810 0.308 - 1TET C6 7 4.142 2.919 0.219 - 1TET C7 8 4.056 3.008 0.145 - 1TET C8 9 4.106 3.126 0.096 - 1TET C9 10 4.242 3.150 0.098 - 1TET O2 11 4.285 3.268 0.042 - 1TET C10 12 4.424 3.307 0.052 - 1TET C11 13 4.327 3.066 0.166 - 1TET C12 14 4.276 2.952 0.230 - 1TET C13 15 3.912 2.985 0.133 - 1TET C14 16 3.868 2.859 0.101 - 1TET C15 17 3.724 2.833 0.086 - 1TET C16 18 3.630 2.936 0.094 - 1TET C17 19 3.671 3.066 0.123 - 1TET C18 20 3.810 3.089 0.141 - 1TET C19 21 3.572 3.179 0.138 - 1TET N1 22 3.597 3.272 0.023 - 1TET C20 23 3.603 3.260 0.277 - 1TET C21 24 4.167 2.684 0.305 - 1TET C22 25 4.121 2.586 0.390 - 1TET H1 26 3.899 2.750 0.579 - 1TET H2 27 3.960 2.931 0.416 - 1TET H3 28 4.037 3.192 0.044 - 1TET H4 29 4.426 3.404 0.002 - 1TET H5 30 4.486 3.237 -0.003 - 1TET H6 31 4.468 3.320 0.152 - 1TET H7 32 4.433 3.084 0.176 - 1TET H8 33 4.346 2.892 0.287 - 1TET H9 34 3.934 2.774 0.091 - 1TET H10 35 3.697 2.731 0.060 - 1TET H11 36 3.523 2.926 0.084 - 1TET H12 37 3.845 3.192 0.149 - 1TET H13 38 3.469 3.139 0.144 - 1TET H14 39 3.688 3.317 0.021 - 1TET H15 40 3.528 3.333 0.310 - 1TET H16 41 3.694 3.320 0.265 - 1TET H17 42 3.611 3.183 0.353 - 1TET H18 43 4.253 2.668 0.240 - 1TET H19 44 4.168 2.488 0.390 - 2TET C23 45 3.523 3.264 -0.091 - 2TET O3 46 3.422 3.195 -0.094 - 2TET C24 47 3.572 3.322 -0.218 - 2TET C25 48 3.657 3.432 -0.228 - 2TET C26 49 3.679 3.493 -0.356 - 2TET C27 50 3.631 3.443 -0.477 - 2TET C28 51 3.649 3.515 -0.604 - 2TET C29 52 3.774 3.548 -0.666 - 2TET C30 53 3.767 3.634 -0.776 - 2TET C31 54 3.652 3.680 -0.835 - 2TET O4 55 3.663 3.759 -0.944 - 2TET C32 56 3.556 3.758 -1.043 - 2TET C33 57 3.531 3.645 -0.778 - 2TET C34 58 3.529 3.566 -0.658 - 2TET C35 59 3.908 3.501 -0.622 - 2TET C36 60 3.914 3.365 -0.577 - 2TET C37 61 4.032 3.312 -0.524 - 2TET C38 62 4.144 3.393 -0.528 - 2TET C39 63 4.150 3.518 -0.583 - 2TET C40 64 4.030 3.569 -0.636 - 2TET C41 65 4.282 3.592 -0.594 - 2TET N2 66 4.296 3.690 -0.488 - 2TET C42 67 4.293 3.670 -0.722 - 2TET C43 68 3.555 3.324 -0.462 - 2TET C44 69 3.524 3.264 -0.342 - 2TET H20 70 3.701 3.487 -0.144 - 2TET H21 71 3.735 3.586 -0.355 - 2TET H22 72 3.860 3.656 -0.827 - 2TET H23 73 3.602 3.772 -1.141 - 2TET H24 74 3.493 3.847 -1.029 - 2TET H25 75 3.491 3.669 -1.043 - 2TET H26 76 3.437 3.686 -0.813 - 2TET H27 77 3.439 3.544 -0.600 - 2TET H28 78 3.824 3.305 -0.583 - 2TET H29 79 4.023 3.216 -0.475 - 2TET H30 80 4.236 3.349 -0.491 - 2TET H31 81 4.024 3.673 -0.670 - 2TET H32 82 4.357 3.513 -0.591 - 2TET H33 83 4.208 3.725 -0.449 - 2TET H34 84 4.401 3.688 -0.735 - 2TET H35 85 4.243 3.767 -0.720 - 2TET H36 86 4.256 3.614 -0.810 - 2TET H37 87 3.515 3.283 -0.555 - 2TET H38 88 3.465 3.173 -0.348 - 3TET C45 89 4.415 3.754 -0.452 - 3TET O5 90 4.521 3.712 -0.496 - 3TET C46 91 4.408 3.840 -0.330 - 3TET C47 92 4.286 3.851 -0.261 - 3TET C48 93 4.278 3.939 -0.152 - 3TET C49 94 4.389 4.010 -0.113 - 3TET C50 95 4.388 4.093 0.011 - 3TET C51 96 4.347 4.031 0.132 - 3TET C52 97 4.333 4.103 0.254 - 3TET C53 98 4.354 4.241 0.254 - 3TET O6 99 4.333 4.301 0.374 - 3TET C54 100 4.423 4.418 0.403 - 3TET C55 101 4.395 4.304 0.137 - 3TET C56 102 4.416 4.228 0.017 - 3TET C57 103 4.322 3.886 0.147 - 3TET C58 104 4.423 3.797 0.106 - 3TET C59 105 4.407 3.659 0.093 - 3TET C60 106 4.291 3.611 0.150 - 3TET C61 107 4.188 3.693 0.203 - 3TET C62 108 4.208 3.834 0.203 - 3TET C63 109 4.057 3.639 0.254 - 3TET N3 110 3.946 3.701 0.184 - 3TET C64 111 4.040 3.649 0.408 - 3TET C65 112 4.513 4.005 -0.185 - 3TET C66 113 4.525 3.913 -0.289 - 3TET H39 114 4.197 3.795 -0.288 - 3TET H40 115 4.186 3.956 -0.095 - 3TET H41 116 4.307 4.064 0.352 - 3TET H42 117 4.396 4.506 0.344 - 3TET H43 118 4.525 4.397 0.371 - 3TET H44 119 4.428 4.443 0.509 - 3TET H45 120 4.409 4.412 0.139 - 3TET H46 121 4.460 4.280 -0.068 - 3TET H47 122 4.517 3.831 0.064 - 3TET H48 123 4.491 3.604 0.049 - 3TET H49 124 4.275 3.503 0.151 - 3TET H50 125 4.130 3.901 0.238 - 3TET H51 126 4.055 3.533 0.232 - 3TET H52 127 3.934 3.802 0.186 - 3TET H53 128 4.092 3.570 0.462 - 3TET H54 129 3.932 3.642 0.428 - 3TET H55 130 4.066 3.746 0.453 - 3TET H56 131 4.602 4.058 -0.156 - 3TET H57 132 4.614 3.916 -0.351 - 4TET C67 133 3.838 3.627 0.145 - 4TET O7 134 3.828 3.507 0.149 - 4TET C68 135 3.729 3.696 0.071 - 4TET C69 136 3.757 3.810 -0.008 - 4TET C70 137 3.656 3.862 -0.088 - 4TET C71 138 3.526 3.802 -0.089 - 4TET C72 139 3.420 3.860 -0.180 - 4TET C73 140 3.405 3.999 -0.210 - 4TET C74 141 3.295 4.038 -0.288 - 4TET C75 142 3.202 3.941 -0.344 - 4TET O8 143 3.102 3.986 -0.431 - 4TET C76 144 3.048 3.894 -0.532 - 4TET C77 145 3.214 3.804 -0.309 - 4TET C78 146 3.331 3.768 -0.236 - 4TET C79 147 3.485 4.114 -0.160 - 4TET C80 148 3.537 4.219 -0.234 - 4TET C81 149 3.615 4.318 -0.171 - 4TET C82 150 3.644 4.308 -0.037 - 4TET C83 151 3.586 4.206 0.041 - 4TET C84 152 3.506 4.117 -0.024 - 4TET C85 153 3.618 4.203 0.192 - 4TET N4 154 3.678 4.068 0.214 - 4TET C86 155 3.503 4.224 0.279 - 4TET C87 156 3.503 3.695 -0.006 - 4TET C88 157 3.602 3.642 0.072 - 4TET H58 158 3.852 3.863 -0.000 - 4TET H59 159 3.681 3.943 -0.156 - 4TET H60 160 3.274 4.140 -0.319 - 4TET H61 161 3.131 3.829 -0.561 - 4TET H62 162 3.022 3.943 -0.626 - 4TET H63 163 2.959 3.847 -0.486 - 4TET H64 164 3.139 3.734 -0.343 - 4TET H65 165 3.340 3.665 -0.207 - 4TET H66 166 3.519 4.243 -0.338 - 4TET H67 167 3.659 4.395 -0.233 - 4TET H68 168 3.710 4.382 0.006 - 4TET H69 169 3.458 4.040 0.036 - 4TET H70 170 3.692 4.281 0.209 - 4TET H71 171 3.669 3.992 0.147 - 4TET H72 172 3.430 4.141 0.279 - 4TET H73 173 3.451 4.311 0.239 - 4TET H74 174 3.535 4.248 0.380 - 4TET H75 175 3.401 3.656 -0.003 - 4TET H76 176 3.587 3.552 0.131 - 5CAP C89 177 3.889 2.427 0.781 - 5CAP O9 178 3.924 2.530 0.688 - 5CAP H77 179 3.780 2.413 0.772 - 5CAP H78 180 3.917 2.455 0.883 - 5CAP H79 181 3.939 2.331 0.768 - 6CAP C90 182 4.031 4.078 0.461 - 6CAP C91 183 3.894 4.117 0.499 - 6CAP C92 184 3.920 4.260 0.571 - 6CAP C93 185 3.828 4.026 0.607 - 6CAP O10 186 3.807 4.142 0.389 - 6CAP C94 187 3.777 4.042 0.309 - 6CAP O11 188 3.825 3.926 0.317 - 6CAP H80 189 4.054 4.134 0.370 - 6CAP H81 190 4.037 3.971 0.440 - 6CAP H82 191 4.103 4.101 0.541 - 6CAP H83 192 3.951 4.335 0.497 - 6CAP H84 193 4.001 4.268 0.644 - 6CAP H85 194 3.825 4.299 0.611 - 6CAP H86 195 3.891 4.014 0.695 - 6CAP H87 196 3.738 4.078 0.642 - 6CAP H88 197 3.806 3.925 0.571 - 4.36602 4.36602 4.36602 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 238000.0 - 197 - 1TET C1 1 3.962 3.077 0.739 - 1TET O1 2 3.951 2.981 0.815 - 1TET C2 3 4.026 3.067 0.608 - 1TET C3 4 4.049 3.184 0.531 - 1TET C4 5 4.105 3.176 0.403 - 1TET C5 6 4.143 3.049 0.351 - 1TET C6 7 4.206 3.041 0.221 - 1TET C7 8 4.133 3.025 0.105 - 1TET C8 9 4.200 3.018 -0.015 - 1TET C9 10 4.336 3.026 -0.026 - 1TET O2 11 4.390 3.014 -0.155 - 1TET C10 12 4.532 3.020 -0.162 - 1TET C11 13 4.408 3.060 0.087 - 1TET C12 14 4.339 3.066 0.212 - 1TET C13 15 3.992 2.983 0.113 - 1TET C14 16 3.968 2.849 0.121 - 1TET C15 17 3.840 2.791 0.107 - 1TET C16 18 3.734 2.878 0.087 - 1TET C17 19 3.752 3.016 0.088 - 1TET C18 20 3.882 3.067 0.093 - 1TET C19 21 3.635 3.103 0.071 - 1TET N1 22 3.652 3.172 -0.062 - 1TET C20 23 3.615 3.202 0.184 - 1TET C21 24 4.121 2.931 0.424 - 1TET C22 25 4.065 2.945 0.554 - 1TET H1 26 4.007 3.281 0.555 - 1TET H2 27 4.122 3.260 0.336 - 1TET H3 28 4.147 2.985 -0.104 - 1TET H4 29 4.569 3.120 -0.136 - 1TET H5 30 4.561 2.986 -0.261 - 1TET H6 31 4.582 2.945 -0.099 - 1TET H7 32 4.513 3.085 0.081 - 1TET H8 33 4.394 3.088 0.303 - 1TET H9 34 4.052 2.782 0.134 - 1TET H10 35 3.829 2.683 0.111 - 1TET H11 36 3.636 2.831 0.082 - 1TET H12 37 3.907 3.172 0.087 - 1TET H13 38 3.540 3.048 0.084 - 1TET H14 39 3.704 3.260 -0.060 - 1TET H15 40 3.577 3.156 0.275 - 1TET H16 41 3.532 3.268 0.158 - 1TET H17 42 3.705 3.262 0.208 - 1TET H18 43 4.155 2.834 0.388 - 1TET H19 44 4.057 2.856 0.616 - 2TET C23 45 3.591 3.144 -0.179 - 2TET O3 46 3.540 3.030 -0.189 - 2TET C24 47 3.578 3.250 -0.283 - 2TET C25 48 3.654 3.370 -0.273 - 2TET C26 49 3.653 3.467 -0.375 - 2TET C27 50 3.583 3.445 -0.494 - 2TET C28 51 3.595 3.543 -0.601 - 2TET C29 52 3.716 3.605 -0.643 - 2TET C30 53 3.718 3.710 -0.742 - 2TET C31 54 3.591 3.765 -0.785 - 2TET O4 55 3.578 3.861 -0.877 - 2TET C32 56 3.662 3.866 -0.993 - 2TET C33 57 3.471 3.704 -0.737 - 2TET C34 58 3.473 3.599 -0.651 - 2TET C35 59 3.851 3.548 -0.616 - 2TET C36 60 3.863 3.406 -0.600 - 2TET C37 61 3.987 3.351 -0.568 - 2TET C38 62 4.101 3.437 -0.558 - 2TET C39 63 4.095 3.574 -0.576 - 2TET C40 64 3.968 3.631 -0.611 - 2TET C41 65 4.209 3.662 -0.564 - 2TET N2 66 4.211 3.729 -0.431 - 2TET C42 67 4.223 3.759 -0.684 - 2TET C43 68 3.498 3.332 -0.499 - 2TET C44 69 3.493 3.241 -0.393 - 2TET H20 70 3.724 3.394 -0.194 - 2TET H21 71 3.701 3.564 -0.364 - 2TET H22 72 3.807 3.764 -0.773 - 2TET H23 73 3.630 3.791 -1.065 - 2TET H24 74 3.768 3.853 -0.971 - 2TET H25 75 3.647 3.962 -1.043 - 2TET H26 76 3.381 3.752 -0.776 - 2TET H27 77 3.378 3.570 -0.606 - 2TET H28 78 3.772 3.348 -0.613 - 2TET H29 79 4.001 3.243 -0.577 - 2TET H30 80 4.198 3.396 -0.536 - 2TET H31 81 3.956 3.737 -0.632 - 2TET H32 82 4.298 3.598 -0.565 - 2TET H33 83 4.130 3.726 -0.369 - 2TET H34 84 4.214 3.703 -0.778 - 2TET H35 85 4.321 3.809 -0.684 - 2TET H36 86 4.154 3.843 -0.667 - 2TET H37 87 3.433 3.318 -0.585 - 2TET H38 88 3.430 3.154 -0.401 - 3TET C45 89 4.329 3.778 -0.379 - 3TET O5 90 4.427 3.775 -0.451 - 3TET C46 91 4.334 3.828 -0.241 - 3TET C47 92 4.226 3.821 -0.154 - 3TET C48 93 4.224 3.881 -0.028 - 3TET C49 94 4.347 3.934 0.019 - 3TET C50 95 4.358 3.973 0.161 - 3TET C51 96 4.336 3.881 0.265 - 3TET C52 97 4.352 3.928 0.396 - 3TET C53 98 4.388 4.061 0.428 - 3TET O6 99 4.392 4.099 0.557 - 3TET C54 100 4.492 4.199 0.592 - 3TET C55 101 4.406 4.147 0.324 - 3TET C56 102 4.381 4.106 0.197 - 3TET C57 103 4.306 3.738 0.239 - 3TET C58 104 4.411 3.652 0.209 - 3TET C59 105 4.390 3.517 0.189 - 3TET C60 106 4.262 3.469 0.192 - 3TET C61 107 4.146 3.553 0.212 - 3TET C62 108 4.174 3.687 0.245 - 3TET C63 109 4.005 3.500 0.213 - 3TET N3 110 3.914 3.592 0.136 - 3TET C64 111 3.968 3.498 0.368 - 3TET C65 112 4.462 3.942 -0.063 - 3TET C66 113 4.453 3.896 -0.195 - 3TET H39 114 4.140 3.766 -0.189 - 3TET H40 115 4.135 3.857 0.026 - 3TET H41 116 4.329 3.862 0.479 - 3TET H42 117 4.453 4.294 0.557 - 3TET H43 118 4.593 4.180 0.556 - 3TET H44 119 4.496 4.201 0.702 - 3TET H45 120 4.423 4.253 0.342 - 3TET H46 121 4.386 4.173 0.112 - 3TET H47 122 4.508 3.701 0.209 - 3TET H48 123 4.471 3.451 0.162 - 3TET H49 124 4.255 3.365 0.163 - 3TET H50 125 4.097 3.758 0.271 - 3TET H51 126 4.005 3.400 0.168 - 3TET H52 127 3.917 3.691 0.154 - 3TET H53 128 4.050 3.456 0.428 - 3TET H54 129 3.877 3.438 0.382 - 3TET H55 130 3.951 3.600 0.405 - 3TET H56 131 4.550 4.000 -0.035 - 3TET H57 132 4.538 3.909 -0.261 - 4TET C67 133 3.829 3.542 0.040 - 4TET O7 134 3.835 3.424 0.015 - 4TET C68 135 3.720 3.626 -0.014 - 4TET C69 136 3.749 3.759 -0.058 - 4TET C70 137 3.652 3.821 -0.129 - 4TET C71 138 3.521 3.770 -0.145 - 4TET C72 139 3.421 3.840 -0.231 - 4TET C73 140 3.386 3.978 -0.224 - 4TET C74 141 3.286 4.030 -0.310 - 4TET C75 142 3.224 3.953 -0.404 - 4TET O8 143 3.130 4.021 -0.485 - 4TET C76 144 3.055 3.948 -0.582 - 4TET C77 145 3.264 3.820 -0.423 - 4TET C78 146 3.354 3.767 -0.335 - 4TET C79 147 3.447 4.064 -0.119 - 4TET C80 148 3.513 4.184 -0.153 - 4TET C81 149 3.588 4.255 -0.055 - 4TET C82 150 3.601 4.205 0.072 - 4TET C83 151 3.528 4.092 0.111 - 4TET C84 152 3.456 4.024 0.017 - 4TET C85 153 3.548 4.044 0.252 - 4TET N4 154 3.644 3.934 0.247 - 4TET C86 155 3.422 3.991 0.313 - 4TET C87 156 3.493 3.644 -0.091 - 4TET C88 157 3.591 3.575 -0.028 - 4TET H58 158 3.851 3.794 -0.047 - 4TET H59 159 3.675 3.916 -0.174 - 4TET H60 160 3.264 4.136 -0.306 - 4TET H61 161 2.992 3.871 -0.538 - 4TET H62 162 3.124 3.899 -0.652 - 4TET H63 163 2.985 4.013 -0.636 - 4TET H64 164 3.215 3.755 -0.495 - 4TET H65 165 3.387 3.663 -0.341 - 4TET H66 166 3.505 4.220 -0.256 - 4TET H67 167 3.646 4.345 -0.076 - 4TET H68 168 3.661 4.262 0.142 - 4TET H69 169 3.402 3.931 0.038 - 4TET H70 170 3.577 4.132 0.310 - 4TET H71 171 3.622 3.847 0.199 - 4TET H72 172 3.385 3.906 0.254 - 4TET H73 173 3.343 4.068 0.310 - 4TET H74 174 3.440 3.956 0.415 - 4TET H75 175 3.393 3.603 -0.106 - 4TET H76 176 3.564 3.480 0.017 - 5CAP C89 177 3.854 3.225 0.882 - 5CAP O9 178 3.912 3.199 0.757 - 5CAP H77 179 3.924 3.199 0.961 - 5CAP H78 180 3.767 3.160 0.898 - 5CAP H79 181 3.823 3.331 0.895 - 6CAP C90 182 4.033 4.148 0.208 - 6CAP C91 183 3.942 4.134 0.337 - 6CAP C92 184 3.918 4.276 0.397 - 6CAP C93 185 4.006 4.047 0.445 - 6CAP O10 186 3.808 4.090 0.312 - 6CAP C94 187 3.772 3.964 0.264 - 6CAP O11 188 3.854 3.879 0.233 - 6CAP H80 189 3.991 4.213 0.130 - 6CAP H81 190 4.046 4.049 0.164 - 6CAP H82 191 4.135 4.178 0.232 - 6CAP H83 192 4.004 4.331 0.437 - 6CAP H84 193 3.852 4.266 0.483 - 6CAP H85 194 3.878 4.338 0.315 - 6CAP H86 195 4.025 3.949 0.401 - 6CAP H87 196 4.098 4.099 0.475 - 6CAP H88 197 3.942 4.036 0.533 - 4.37459 4.37459 4.37459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 240000.0 - 197 - 1TET C1 1 3.835 3.026 0.656 - 1TET O1 2 3.802 2.907 0.679 - 1TET C2 3 3.942 3.046 0.561 - 1TET C3 4 4.001 3.169 0.547 - 1TET C4 5 4.103 3.195 0.455 - 1TET C5 6 4.136 3.087 0.365 - 1TET C6 7 4.242 3.107 0.262 - 1TET C7 8 4.224 3.069 0.128 - 1TET C8 9 4.331 3.105 0.046 - 1TET C9 10 4.459 3.162 0.085 - 1TET O2 11 4.549 3.198 -0.006 - 1TET C10 12 4.652 3.294 0.024 - 1TET C11 13 4.478 3.175 0.222 - 1TET C12 14 4.373 3.144 0.309 - 1TET C13 15 4.101 3.017 0.063 - 1TET C14 16 4.113 2.905 -0.013 - 1TET C15 17 3.997 2.851 -0.078 - 1TET C16 18 3.870 2.909 -0.054 - 1TET C17 19 3.854 3.019 0.031 - 1TET C18 20 3.967 3.075 0.089 - 1TET C19 21 3.708 3.059 0.062 - 1TET N1 22 3.670 3.162 -0.027 - 1TET C20 23 3.687 3.102 0.205 - 1TET C21 24 4.082 2.959 0.384 - 1TET C22 25 3.988 2.937 0.484 - 1TET H1 26 3.970 3.255 0.604 - 1TET H2 27 4.146 3.294 0.459 - 1TET H3 28 4.316 3.102 -0.061 - 1TET H4 29 4.717 3.248 0.100 - 1TET H5 30 4.612 3.391 0.058 - 1TET H6 31 4.711 3.319 -0.064 - 1TET H7 32 4.573 3.213 0.257 - 1TET H8 33 4.395 3.154 0.415 - 1TET H9 34 4.217 2.875 -0.029 - 1TET H10 35 4.015 2.775 -0.154 - 1TET H11 36 3.786 2.861 -0.101 - 1TET H12 37 3.958 3.158 0.159 - 1TET H13 38 3.644 2.971 0.049 - 1TET H14 39 3.717 3.252 -0.012 - 1TET H15 40 3.580 3.117 0.213 - 1TET H16 41 3.749 3.189 0.225 - 1TET H17 42 3.724 3.033 0.281 - 1TET H18 43 4.121 2.884 0.316 - 1TET H19 44 3.949 2.836 0.496 - 2TET C23 45 3.581 3.144 -0.137 - 2TET O3 46 3.516 3.044 -0.142 - 2TET C24 47 3.581 3.244 -0.238 - 2TET C25 48 3.689 3.339 -0.246 - 2TET C26 49 3.676 3.435 -0.344 - 2TET C27 50 3.576 3.435 -0.439 - 2TET C28 51 3.576 3.540 -0.544 - 2TET C29 52 3.687 3.573 -0.627 - 2TET C30 53 3.676 3.679 -0.718 - 2TET C31 54 3.551 3.749 -0.729 - 2TET O4 55 3.530 3.853 -0.819 - 2TET C32 56 3.634 3.910 -0.897 - 2TET C33 57 3.439 3.701 -0.659 - 2TET C34 58 3.452 3.602 -0.566 - 2TET C35 59 3.816 3.493 -0.641 - 2TET C36 60 3.811 3.355 -0.643 - 2TET C37 61 3.930 3.279 -0.652 - 2TET C38 62 4.060 3.347 -0.670 - 2TET C39 63 4.064 3.487 -0.663 - 2TET C40 64 3.943 3.559 -0.646 - 2TET C41 65 4.193 3.564 -0.690 - 2TET N2 66 4.206 3.654 -0.569 - 2TET C42 67 4.189 3.647 -0.816 - 2TET C43 68 3.475 3.342 -0.432 - 2TET C44 69 3.476 3.241 -0.338 - 2TET H20 70 3.774 3.334 -0.179 - 2TET H21 71 3.748 3.515 -0.357 - 2TET H22 72 3.753 3.716 -0.787 - 2TET H23 73 3.592 3.989 -0.962 - 2TET H24 74 3.683 3.837 -0.961 - 2TET H25 75 3.709 3.959 -0.835 - 2TET H26 76 3.341 3.743 -0.678 - 2TET H27 77 3.366 3.557 -0.519 - 2TET H28 78 3.712 3.314 -0.628 - 2TET H29 79 3.921 3.172 -0.651 - 2TET H30 80 4.151 3.292 -0.688 - 2TET H31 81 3.938 3.666 -0.654 - 2TET H32 82 4.278 3.495 -0.694 - 2TET H33 83 4.127 3.663 -0.506 - 2TET H34 84 4.104 3.716 -0.817 - 2TET H35 85 4.170 3.570 -0.892 - 2TET H36 86 4.281 3.705 -0.837 - 2TET H37 87 3.392 3.346 -0.502 - 2TET H38 88 3.394 3.170 -0.348 - 3TET C45 89 4.329 3.696 -0.513 - 3TET O5 90 4.431 3.674 -0.576 - 3TET C46 91 4.329 3.755 -0.380 - 3TET C47 92 4.209 3.771 -0.309 - 3TET C48 93 4.214 3.820 -0.176 - 3TET C49 94 4.338 3.856 -0.116 - 3TET C50 95 4.349 3.905 0.026 - 3TET C51 96 4.304 3.830 0.135 - 3TET C52 97 4.315 3.882 0.266 - 3TET C53 98 4.362 4.011 0.289 - 3TET O6 99 4.353 4.061 0.420 - 3TET C54 100 4.403 4.190 0.450 - 3TET C55 101 4.410 4.087 0.182 - 3TET C56 102 4.414 4.033 0.050 - 3TET C57 103 4.254 3.690 0.120 - 3TET C58 104 4.324 3.590 0.054 - 3TET C59 105 4.278 3.462 0.062 - 3TET C60 106 4.161 3.429 0.135 - 3TET C61 107 4.087 3.532 0.196 - 3TET C62 108 4.136 3.662 0.191 - 3TET C63 109 3.958 3.507 0.273 - 3TET N3 110 3.866 3.598 0.204 - 3TET C64 111 3.955 3.554 0.416 - 3TET C65 112 4.451 3.850 -0.194 - 3TET C66 113 4.445 3.787 -0.320 - 3TET H39 114 4.112 3.736 -0.345 - 3TET H40 115 4.120 3.832 -0.124 - 3TET H41 116 4.278 3.820 0.348 - 3TET H42 117 4.347 4.273 0.405 - 3TET H43 118 4.507 4.200 0.421 - 3TET H44 119 4.403 4.206 0.558 - 3TET H45 120 4.459 4.183 0.194 - 3TET H46 121 4.450 4.091 -0.036 - 3TET H47 122 4.419 3.607 0.003 - 3TET H48 123 4.327 3.386 0.002 - 3TET H49 124 4.133 3.325 0.151 - 3TET H50 125 4.085 3.742 0.245 - 3TET H51 126 3.936 3.400 0.278 - 3TET H52 127 3.861 3.689 0.248 - 3TET H53 128 3.995 3.654 0.435 - 3TET H54 129 4.007 3.498 0.494 - 3TET H55 130 3.851 3.550 0.448 - 3TET H56 131 4.551 3.879 -0.162 - 3TET H57 132 4.538 3.760 -0.368 - 4TET C67 133 3.789 3.571 0.095 - 4TET O7 134 3.761 3.451 0.077 - 4TET C68 135 3.720 3.678 0.030 - 4TET C69 136 3.768 3.816 0.031 - 4TET C70 137 3.697 3.913 -0.047 - 4TET C71 138 3.588 3.881 -0.126 - 4TET C72 139 3.525 3.964 -0.233 - 4TET C73 140 3.482 4.099 -0.207 - 4TET C74 141 3.408 4.164 -0.305 - 4TET C75 142 3.386 4.108 -0.431 - 4TET O8 143 3.324 4.187 -0.527 - 4TET C76 144 3.390 4.191 -0.655 - 4TET C77 145 3.417 3.976 -0.455 - 4TET C78 146 3.495 3.907 -0.362 - 4TET C79 147 3.503 4.154 -0.073 - 4TET C80 148 3.581 4.269 -0.060 - 4TET C81 149 3.646 4.301 0.065 - 4TET C82 150 3.611 4.235 0.182 - 4TET C83 151 3.511 4.131 0.177 - 4TET C84 152 3.465 4.094 0.047 - 4TET C85 153 3.473 4.050 0.299 - 4TET N4 154 3.560 3.932 0.294 - 4TET C86 155 3.332 4.003 0.317 - 4TET C87 156 3.538 3.748 -0.115 - 4TET C88 157 3.597 3.650 -0.037 - 4TET H58 158 3.857 3.851 0.082 - 4TET H59 159 3.745 4.010 -0.051 - 4TET H60 160 3.371 4.264 -0.291 - 4TET H61 161 3.499 4.183 -0.645 - 4TET H62 162 3.384 4.293 -0.694 - 4TET H63 163 3.360 4.108 -0.719 - 4TET H64 164 3.390 3.941 -0.554 - 4TET H65 165 3.526 3.806 -0.390 - 4TET H66 166 3.599 4.325 -0.152 - 4TET H67 167 3.707 4.392 0.074 - 4TET H68 168 3.657 4.273 0.274 - 4TET H69 169 3.385 4.020 0.046 - 4TET H70 170 3.502 4.108 0.388 - 4TET H71 171 3.562 3.862 0.220 - 4TET H72 172 3.308 3.971 0.419 - 4TET H73 173 3.310 3.925 0.243 - 4TET H74 174 3.270 4.089 0.291 - 4TET H75 175 3.452 3.725 -0.175 - 4TET H76 176 3.557 3.550 -0.032 - 5CAP C89 177 3.726 3.097 0.846 - 5CAP O9 178 3.795 3.127 0.730 - 5CAP H77 179 3.706 3.191 0.900 - 5CAP H78 180 3.789 3.040 0.916 - 5CAP H79 181 3.633 3.044 0.824 - 6CAP C90 182 3.944 4.002 0.417 - 6CAP C91 183 3.831 4.007 0.521 - 6CAP C92 184 3.827 4.142 0.598 - 6CAP C93 185 3.842 3.898 0.629 - 6CAP O10 186 3.704 4.008 0.453 - 6CAP C94 187 3.673 3.917 0.367 - 6CAP O11 188 3.729 3.809 0.347 - 6CAP H80 189 3.975 3.899 0.399 - 6CAP H81 190 4.033 4.053 0.457 - 6CAP H82 191 3.909 4.046 0.324 - 6CAP H83 192 3.750 4.133 0.674 - 6CAP H84 193 3.800 4.225 0.533 - 6CAP H85 194 3.920 4.161 0.653 - 6CAP H86 195 3.753 3.892 0.691 - 6CAP H87 196 3.860 3.799 0.585 - 6CAP H88 197 3.925 3.923 0.697 - 4.36051 4.36051 4.36051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 264000.0 - 197 - 1TET C1 1 4.371 2.634 -0.080 - 1TET O1 2 4.405 2.520 -0.049 - 1TET C2 3 4.328 2.735 0.020 - 1TET C3 4 4.347 2.717 0.156 - 1TET C4 5 4.312 2.807 0.253 - 1TET C5 6 4.250 2.924 0.221 - 1TET C6 7 4.214 3.028 0.324 - 1TET C7 8 4.084 3.081 0.349 - 1TET C8 9 4.077 3.192 0.436 - 1TET C9 10 4.189 3.241 0.503 - 1TET O2 11 4.164 3.348 0.580 - 1TET C10 12 4.255 3.456 0.576 - 1TET C11 13 4.308 3.173 0.488 - 1TET C12 14 4.318 3.068 0.403 - 1TET C13 15 3.956 3.019 0.289 - 1TET C14 16 3.944 2.877 0.264 - 1TET C15 17 3.820 2.831 0.219 - 1TET C16 18 3.715 2.916 0.189 - 1TET C17 19 3.725 3.056 0.216 - 1TET C18 20 3.846 3.103 0.263 - 1TET C19 21 3.603 3.146 0.195 - 1TET N1 22 3.608 3.221 0.076 - 1TET C20 23 3.579 3.237 0.321 - 1TET C21 24 4.218 2.951 0.086 - 1TET C22 25 4.262 2.857 -0.013 - 1TET H1 26 4.392 2.626 0.194 - 1TET H2 27 4.335 2.787 0.358 - 1TET H3 28 3.979 3.231 0.464 - 1TET H4 29 4.191 3.544 0.564 - 1TET H5 30 4.327 3.451 0.493 - 1TET H6 31 4.325 3.468 0.660 - 1TET H7 32 4.392 3.209 0.547 - 1TET H8 33 4.414 3.025 0.377 - 1TET H9 34 4.020 2.802 0.282 - 1TET H10 35 3.823 2.724 0.203 - 1TET H11 36 3.621 2.868 0.164 - 1TET H12 37 3.854 3.210 0.285 - 1TET H13 38 3.518 3.077 0.196 - 1TET H14 39 3.658 3.310 0.078 - 1TET H15 40 3.654 3.317 0.327 - 1TET H16 41 3.592 3.173 0.409 - 1TET H17 42 3.480 3.283 0.321 - 1TET H18 43 4.165 3.040 0.056 - 1TET H19 44 4.240 2.878 -0.117 - 2TET C23 45 3.543 3.183 -0.039 - 2TET O3 46 3.487 3.077 -0.037 - 2TET C24 47 3.541 3.262 -0.160 - 2TET C25 48 3.449 3.242 -0.263 - 2TET C26 49 3.441 3.325 -0.374 - 2TET C27 50 3.534 3.423 -0.392 - 2TET C28 51 3.523 3.510 -0.508 - 2TET C29 52 3.634 3.538 -0.597 - 2TET C30 53 3.620 3.637 -0.698 - 2TET C31 54 3.494 3.703 -0.713 - 2TET O4 55 3.473 3.796 -0.809 - 2TET C32 56 3.465 3.737 -0.944 - 2TET C33 57 3.393 3.677 -0.615 - 2TET C34 58 3.404 3.580 -0.521 - 2TET C35 59 3.764 3.478 -0.587 - 2TET C36 60 3.779 3.338 -0.561 - 2TET C37 61 3.904 3.281 -0.550 - 2TET C38 62 4.017 3.364 -0.539 - 2TET C39 63 4.010 3.501 -0.559 - 2TET C40 64 3.878 3.557 -0.578 - 2TET C41 65 4.138 3.580 -0.561 - 2TET N2 66 4.152 3.669 -0.438 - 2TET C42 67 4.151 3.659 -0.691 - 2TET C43 68 3.629 3.450 -0.291 - 2TET C44 69 3.631 3.368 -0.180 - 2TET H20 70 3.372 3.166 -0.253 - 2TET H21 71 3.362 3.305 -0.446 - 2TET H22 72 3.693 3.652 -0.777 - 2TET H23 73 3.496 3.817 -1.013 - 2TET H24 74 3.362 3.707 -0.966 - 2TET H25 75 3.538 3.656 -0.956 - 2TET H26 76 3.295 3.723 -0.626 - 2TET H27 77 3.321 3.567 -0.452 - 2TET H28 78 3.689 3.279 -0.553 - 2TET H29 79 3.901 3.175 -0.529 - 2TET H30 80 4.111 3.312 -0.527 - 2TET H31 81 3.867 3.665 -0.579 - 2TET H32 82 4.220 3.509 -0.550 - 2TET H33 83 4.071 3.674 -0.377 - 2TET H34 84 4.072 3.734 -0.685 - 2TET H35 85 4.142 3.594 -0.778 - 2TET H36 86 4.250 3.705 -0.695 - 2TET H37 87 3.708 3.522 -0.307 - 2TET H38 88 3.703 3.385 -0.101 - 3TET C45 89 4.274 3.705 -0.382 - 3TET O5 90 4.372 3.685 -0.451 - 3TET C46 91 4.293 3.769 -0.246 - 3TET C47 92 4.417 3.806 -0.202 - 3TET C48 93 4.428 3.876 -0.083 - 3TET C49 94 4.318 3.906 -0.008 - 3TET C50 95 4.328 3.970 0.127 - 3TET C51 96 4.296 3.891 0.242 - 3TET C52 97 4.310 3.946 0.371 - 3TET C53 98 4.357 4.072 0.387 - 3TET O6 99 4.366 4.140 0.509 - 3TET C54 100 4.356 4.063 0.633 - 3TET C55 101 4.387 4.152 0.274 - 3TET C56 102 4.371 4.102 0.142 - 3TET C57 103 4.251 3.751 0.242 - 3TET C58 104 4.331 3.647 0.199 - 3TET C59 105 4.288 3.511 0.186 - 3TET C60 106 4.160 3.485 0.224 - 3TET C61 107 4.068 3.587 0.260 - 3TET C62 108 4.117 3.722 0.271 - 3TET C63 109 3.926 3.551 0.295 - 3TET N3 110 3.830 3.642 0.238 - 3TET C64 111 3.904 3.554 0.449 - 3TET C65 112 4.189 3.866 -0.054 - 3TET C66 113 4.173 3.795 -0.175 - 3TET H39 114 4.507 3.778 -0.256 - 3TET H40 115 4.529 3.892 -0.046 - 3TET H41 116 4.269 3.885 0.450 - 3TET H42 117 4.393 4.121 0.718 - 3TET H43 118 4.429 3.982 0.630 - 3TET H44 119 4.259 4.018 0.654 - 3TET H45 120 4.434 4.249 0.279 - 3TET H46 121 4.390 4.152 0.048 - 3TET H47 122 4.434 3.674 0.173 - 3TET H48 123 4.359 3.440 0.148 - 3TET H49 124 4.130 3.382 0.233 - 3TET H50 125 4.053 3.800 0.312 - 3TET H51 126 3.897 3.448 0.274 - 3TET H52 127 3.862 3.738 0.240 - 3TET H53 128 3.928 3.462 0.501 - 3TET H54 129 3.802 3.584 0.475 - 3TET H55 130 3.972 3.630 0.490 - 3TET H56 131 4.099 3.904 -0.008 - 3TET H57 132 4.074 3.786 -0.217 - 4TET C67 133 3.742 3.606 0.136 - 4TET O7 134 3.700 3.490 0.139 - 4TET C68 135 3.699 3.703 0.030 - 4TET C69 136 3.593 3.673 -0.052 - 4TET C70 137 3.542 3.763 -0.147 - 4TET C71 138 3.606 3.881 -0.182 - 4TET C72 139 3.548 3.978 -0.272 - 4TET C73 140 3.523 4.115 -0.254 - 4TET C74 141 3.465 4.185 -0.359 - 4TET C75 142 3.417 4.119 -0.474 - 4TET O8 143 3.369 4.189 -0.584 - 4TET C76 144 3.444 4.176 -0.705 - 4TET C77 145 3.451 3.989 -0.499 - 4TET C78 146 3.521 3.919 -0.396 - 4TET C79 147 3.557 4.190 -0.135 - 4TET C80 148 3.631 4.307 -0.136 - 4TET C81 149 3.663 4.373 -0.013 - 4TET C82 150 3.614 4.321 0.111 - 4TET C83 151 3.545 4.201 0.114 - 4TET C84 152 3.515 4.142 -0.008 - 4TET C85 153 3.507 4.126 0.246 - 4TET N4 154 3.596 4.013 0.266 - 4TET C86 155 3.359 4.070 0.245 - 4TET C87 156 3.719 3.916 -0.102 - 4TET C88 157 3.757 3.830 0.008 - 4TET H58 158 3.538 3.581 -0.038 - 4TET H59 159 3.455 3.736 -0.206 - 4TET H60 160 3.443 4.290 -0.348 - 4TET H61 161 3.553 4.180 -0.695 - 4TET H62 162 3.425 4.264 -0.770 - 4TET H63 163 3.416 4.089 -0.765 - 4TET H64 164 3.429 3.945 -0.596 - 4TET H65 165 3.541 3.815 -0.418 - 4TET H66 166 3.668 4.339 -0.233 - 4TET H67 167 3.711 4.470 -0.015 - 4TET H68 168 3.641 4.372 0.204 - 4TET H69 169 3.457 4.050 -0.019 - 4TET H70 170 3.512 4.199 0.328 - 4TET H71 171 3.561 3.919 0.253 - 4TET H72 172 3.291 4.149 0.215 - 4TET H73 173 3.338 4.048 0.351 - 4TET H74 174 3.349 3.980 0.185 - 4TET H75 175 3.775 4.008 -0.123 - 4TET H76 176 3.837 3.862 0.075 - 5CAP C89 177 4.368 2.570 -0.307 - 5CAP O9 178 4.356 2.677 -0.207 - 5CAP H77 179 4.468 2.527 -0.308 - 5CAP H78 180 4.349 2.613 -0.406 - 5CAP H79 181 4.296 2.492 -0.281 - 6CAP C90 182 4.012 4.128 0.193 - 6CAP C91 183 3.932 4.161 0.321 - 6CAP C92 184 3.950 4.316 0.330 - 6CAP C93 185 3.980 4.093 0.449 - 6CAP O10 186 3.790 4.144 0.304 - 6CAP C94 187 3.732 4.020 0.298 - 6CAP O11 188 3.790 3.912 0.312 - 6CAP H80 189 3.958 4.175 0.110 - 6CAP H81 190 4.020 4.022 0.168 - 6CAP H82 191 4.113 4.168 0.204 - 6CAP H83 192 3.923 4.358 0.232 - 6CAP H84 193 4.051 4.340 0.365 - 6CAP H85 194 3.886 4.363 0.404 - 6CAP H86 195 3.984 3.985 0.432 - 6CAP H87 196 4.081 4.123 0.476 - 6CAP H88 197 3.908 4.110 0.529 - 4.37021 4.37021 4.37021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 272000.0 - 197 - 1TET C1 1 3.998 3.022 0.750 - 1TET O1 2 3.978 2.913 0.799 - 1TET C2 3 4.047 3.034 0.606 - 1TET C3 4 4.083 3.156 0.560 - 1TET C4 5 4.146 3.172 0.436 - 1TET C5 6 4.168 3.063 0.345 - 1TET C6 7 4.247 3.080 0.220 - 1TET C7 8 4.209 3.022 0.101 - 1TET C8 9 4.292 3.040 -0.017 - 1TET C9 10 4.409 3.120 -0.007 - 1TET O2 11 4.500 3.157 -0.105 - 1TET C10 12 4.456 3.131 -0.239 - 1TET C11 13 4.440 3.182 0.116 - 1TET C12 14 4.362 3.156 0.232 - 1TET C13 15 4.084 2.950 0.083 - 1TET C14 16 4.078 2.813 0.039 - 1TET C15 17 3.955 2.754 0.018 - 1TET C16 18 3.839 2.828 0.042 - 1TET C17 19 3.839 2.957 0.089 - 1TET C18 20 3.959 3.015 0.114 - 1TET C19 21 3.708 3.027 0.115 - 1TET N1 22 3.686 3.118 0.006 - 1TET C20 23 3.713 3.106 0.243 - 1TET C21 24 4.116 2.942 0.385 - 1TET C22 25 4.047 2.930 0.513 - 1TET H1 26 4.075 3.247 0.619 - 1TET H2 27 4.182 3.271 0.409 - 1TET H3 28 4.268 2.986 -0.109 - 1TET H4 29 4.368 3.190 -0.268 - 1TET H5 30 4.431 3.025 -0.255 - 1TET H6 31 4.531 3.158 -0.313 - 1TET H7 32 4.532 3.238 0.119 - 1TET H8 33 4.387 3.186 0.333 - 1TET H9 34 4.174 2.763 0.023 - 1TET H10 35 3.954 2.652 -0.019 - 1TET H11 36 3.743 2.779 0.024 - 1TET H12 37 3.965 3.108 0.169 - 1TET H13 38 3.628 2.954 0.128 - 1TET H14 39 3.711 3.216 0.019 - 1TET H15 40 3.746 3.052 0.331 - 1TET H16 41 3.615 3.137 0.278 - 1TET H17 42 3.776 3.195 0.226 - 1TET H18 43 4.130 2.859 0.317 - 1TET H19 44 4.005 2.832 0.532 - 2TET C23 45 3.612 3.085 -0.106 - 2TET O3 46 3.555 2.976 -0.103 - 2TET C24 47 3.590 3.183 -0.211 - 2TET C25 48 3.676 3.298 -0.224 - 2TET C26 49 3.660 3.395 -0.323 - 2TET C27 50 3.552 3.374 -0.417 - 2TET C28 51 3.537 3.471 -0.535 - 2TET C29 52 3.646 3.525 -0.608 - 2TET C30 53 3.622 3.626 -0.700 - 2TET C31 54 3.488 3.663 -0.730 - 2TET O4 55 3.456 3.764 -0.823 - 2TET C32 56 3.561 3.811 -0.910 - 2TET C33 57 3.382 3.602 -0.662 - 2TET C34 58 3.408 3.509 -0.563 - 2TET C35 59 3.788 3.479 -0.587 - 2TET C36 60 3.826 3.346 -0.577 - 2TET C37 61 3.960 3.307 -0.577 - 2TET C38 62 4.061 3.409 -0.583 - 2TET C39 63 4.022 3.546 -0.598 - 2TET C40 64 3.892 3.581 -0.586 - 2TET C41 65 4.128 3.656 -0.612 - 2TET N2 66 4.133 3.728 -0.488 - 2TET C42 67 4.109 3.751 -0.727 - 2TET C43 68 3.474 3.256 -0.412 - 2TET C44 69 3.489 3.166 -0.302 - 2TET H20 70 3.761 3.306 -0.156 - 2TET H21 71 3.724 3.482 -0.331 - 2TET H22 72 3.702 3.671 -0.759 - 2TET H23 73 3.624 3.730 -0.948 - 2TET H24 74 3.618 3.880 -0.848 - 2TET H25 75 3.521 3.866 -0.995 - 2TET H26 76 3.279 3.626 -0.685 - 2TET H27 77 3.323 3.460 -0.518 - 2TET H28 78 3.754 3.265 -0.576 - 2TET H29 79 3.969 3.199 -0.584 - 2TET H30 80 4.165 3.377 -0.587 - 2TET H31 81 3.861 3.684 -0.592 - 2TET H32 82 4.226 3.613 -0.633 - 2TET H33 83 4.069 3.700 -0.414 - 2TET H34 84 4.209 3.792 -0.745 - 2TET H35 85 4.049 3.838 -0.698 - 2TET H36 86 4.069 3.702 -0.816 - 2TET H37 87 3.384 3.253 -0.474 - 2TET H38 88 3.435 3.073 -0.290 - 3TET C45 89 4.250 3.783 -0.436 - 3TET O5 90 4.348 3.789 -0.511 - 3TET C46 91 4.267 3.823 -0.292 - 3TET C47 92 4.156 3.827 -0.201 - 3TET C48 93 4.178 3.859 -0.064 - 3TET C49 94 4.307 3.905 -0.020 - 3TET C50 95 4.324 3.942 0.130 - 3TET C51 96 4.259 3.873 0.233 - 3TET C52 97 4.270 3.928 0.364 - 3TET C53 98 4.333 4.044 0.393 - 3TET O6 99 4.328 4.084 0.525 - 3TET C54 100 4.372 4.212 0.573 - 3TET C55 101 4.396 4.119 0.291 - 3TET C56 102 4.395 4.064 0.157 - 3TET C57 103 4.208 3.739 0.220 - 3TET C58 104 4.292 3.641 0.162 - 3TET C59 105 4.251 3.512 0.135 - 3TET C60 106 4.128 3.470 0.172 - 3TET C61 107 4.046 3.552 0.240 - 3TET C62 108 4.079 3.687 0.265 - 3TET C63 109 3.903 3.503 0.271 - 3TET N3 110 3.821 3.580 0.183 - 3TET C64 111 3.856 3.527 0.415 - 3TET C65 112 4.410 3.904 -0.110 - 3TET C66 113 4.393 3.866 -0.244 - 3TET H39 114 4.055 3.804 -0.231 - 3TET H40 115 4.093 3.873 0.003 - 3TET H41 116 4.225 3.876 0.448 - 3TET H42 117 4.358 4.224 0.680 - 3TET H43 118 4.321 4.296 0.524 - 3TET H44 119 4.481 4.215 0.562 - 3TET H45 120 4.434 4.220 0.306 - 3TET H46 121 4.450 4.117 0.081 - 3TET H47 122 4.393 3.673 0.137 - 3TET H48 123 4.320 3.435 0.099 - 3TET H49 124 4.100 3.366 0.157 - 3TET H50 125 4.009 3.759 0.307 - 3TET H51 126 3.897 3.398 0.243 - 3TET H52 127 3.841 3.681 0.178 - 3TET H53 128 3.756 3.487 0.434 - 3TET H54 129 3.861 3.636 0.429 - 3TET H55 130 3.926 3.479 0.482 - 3TET H56 131 4.502 3.951 -0.077 - 3TET H57 132 4.480 3.873 -0.309 - 4TET C67 133 3.748 3.528 0.078 - 4TET O7 134 3.730 3.413 0.069 - 4TET C68 135 3.700 3.628 -0.013 - 4TET C69 136 3.762 3.752 -0.030 - 4TET C70 137 3.722 3.850 -0.118 - 4TET C71 138 3.616 3.828 -0.207 - 4TET C72 139 3.561 3.937 -0.293 - 4TET C73 140 3.560 4.074 -0.266 - 4TET C74 141 3.520 4.168 -0.365 - 4TET C75 142 3.479 4.123 -0.490 - 4TET O8 143 3.434 4.217 -0.575 - 4TET C76 144 3.522 4.232 -0.692 - 4TET C77 145 3.479 3.992 -0.517 - 4TET C78 146 3.521 3.900 -0.419 - 4TET C79 147 3.586 4.118 -0.136 - 4TET C80 148 3.662 4.232 -0.120 - 4TET C81 149 3.678 4.296 -0.002 - 4TET C82 150 3.619 4.246 0.118 - 4TET C83 151 3.537 4.130 0.103 - 4TET C84 152 3.518 4.071 -0.025 - 4TET C85 153 3.497 4.061 0.233 - 4TET N4 154 3.597 3.954 0.252 - 4TET C86 155 3.354 3.994 0.229 - 4TET C87 156 3.552 3.704 -0.198 - 4TET C88 157 3.594 3.606 -0.103 - 4TET H58 158 3.849 3.780 0.030 - 4TET H59 159 3.784 3.938 -0.125 - 4TET H60 160 3.508 4.272 -0.342 - 4TET H61 161 3.626 4.258 -0.671 - 4TET H62 162 3.482 4.320 -0.741 - 4TET H63 163 3.531 4.143 -0.757 - 4TET H64 164 3.459 3.964 -0.619 - 4TET H65 165 3.517 3.796 -0.454 - 4TET H66 166 3.718 4.276 -0.202 - 4TET H67 167 3.737 4.386 -0.013 - 4TET H68 168 3.639 4.307 0.205 - 4TET H69 169 3.467 3.977 -0.037 - 4TET H70 170 3.497 4.132 0.315 - 4TET H71 171 3.594 3.875 0.186 - 4TET H72 172 3.333 3.973 0.335 - 4TET H73 173 3.346 3.901 0.173 - 4TET H74 174 3.278 4.064 0.192 - 4TET H75 175 3.462 3.673 -0.252 - 4TET H76 176 3.547 3.509 -0.093 - 5CAP C89 177 3.908 3.119 0.953 - 5CAP O9 178 3.972 3.139 0.824 - 5CAP H77 179 3.944 3.030 1.005 - 5CAP H78 180 3.800 3.113 0.937 - 5CAP H79 181 3.931 3.210 1.010 - 6CAP C90 182 3.968 4.143 0.260 - 6CAP C91 183 3.887 4.122 0.392 - 6CAP C92 184 3.879 4.259 0.463 - 6CAP C93 185 3.961 4.023 0.492 - 6CAP O10 186 3.752 4.094 0.373 - 6CAP C94 187 3.726 3.980 0.298 - 6CAP O11 188 3.804 3.892 0.266 - 6CAP H80 189 4.048 4.213 0.282 - 6CAP H81 190 3.903 4.198 0.190 - 6CAP H82 191 4.013 4.054 0.215 - 6CAP H83 192 3.975 4.311 0.456 - 6CAP H84 193 3.840 4.241 0.564 - 6CAP H85 194 3.804 4.325 0.421 - 6CAP H86 195 3.963 3.924 0.446 - 6CAP H87 196 4.062 4.061 0.514 - 6CAP H88 197 3.914 4.019 0.591 - 4.36927 4.36927 4.36927 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 274000.0 - 197 - 1TET C1 1 4.010 2.564 -0.193 - 1TET O1 2 4.082 2.473 -0.209 - 1TET C2 3 4.063 2.674 -0.105 - 1TET C3 4 4.005 2.800 -0.107 - 1TET C4 5 4.054 2.902 -0.025 - 1TET C5 6 4.165 2.879 0.061 - 1TET C6 7 4.206 2.982 0.159 - 1TET C7 8 4.116 3.058 0.238 - 1TET C8 9 4.170 3.162 0.320 - 1TET C9 10 4.304 3.200 0.317 - 1TET O2 11 4.341 3.284 0.415 - 1TET C10 12 4.481 3.312 0.449 - 1TET C11 13 4.394 3.121 0.246 - 1TET C12 14 4.346 3.017 0.169 - 1TET C13 15 3.966 3.036 0.254 - 1TET C14 16 3.921 2.908 0.275 - 1TET C15 17 3.788 2.883 0.312 - 1TET C16 18 3.695 2.987 0.301 - 1TET C17 19 3.738 3.120 0.263 - 1TET C18 20 3.873 3.140 0.242 - 1TET C19 21 3.639 3.235 0.265 - 1TET N1 22 3.642 3.310 0.140 - 1TET C20 23 3.670 3.329 0.382 - 1TET C21 24 4.223 2.748 0.058 - 1TET C22 25 4.177 2.650 -0.025 - 1TET H1 26 3.908 2.812 -0.154 - 1TET H2 27 4.008 3.000 -0.017 - 1TET H3 28 4.103 3.217 0.385 - 1TET H4 29 4.487 3.394 0.522 - 1TET H5 30 4.536 3.346 0.361 - 1TET H6 31 4.526 3.221 0.488 - 1TET H7 32 4.501 3.139 0.246 - 1TET H8 33 4.420 2.963 0.111 - 1TET H9 34 3.985 2.820 0.275 - 1TET H10 35 3.754 2.783 0.337 - 1TET H11 36 3.589 2.967 0.309 - 1TET H12 37 3.900 3.244 0.230 - 1TET H13 38 3.540 3.194 0.288 - 1TET H14 39 3.714 3.380 0.126 - 1TET H15 40 3.592 3.407 0.396 - 1TET H16 41 3.768 3.373 0.371 - 1TET H17 42 3.663 3.279 0.478 - 1TET H18 43 4.295 2.713 0.130 - 1TET H19 44 4.224 2.552 -0.027 - 2TET C23 45 3.541 3.303 0.048 - 2TET O3 46 3.436 3.256 0.087 - 2TET C24 47 3.546 3.359 -0.091 - 2TET C25 48 3.660 3.444 -0.128 - 2TET C26 49 3.672 3.482 -0.260 - 2TET C27 50 3.585 3.452 -0.358 - 2TET C28 51 3.591 3.502 -0.495 - 2TET C29 52 3.701 3.477 -0.575 - 2TET C30 53 3.699 3.532 -0.706 - 2TET C31 54 3.592 3.607 -0.759 - 2TET O4 55 3.580 3.662 -0.883 - 2TET C32 56 3.694 3.671 -0.970 - 2TET C33 57 3.479 3.628 -0.675 - 2TET C34 58 3.484 3.574 -0.546 - 2TET C35 59 3.825 3.400 -0.532 - 2TET C36 60 3.816 3.272 -0.475 - 2TET C37 61 3.932 3.199 -0.451 - 2TET C38 62 4.061 3.241 -0.495 - 2TET C39 63 4.072 3.368 -0.537 - 2TET C40 64 3.958 3.453 -0.557 - 2TET C41 65 4.215 3.415 -0.563 - 2TET N2 66 4.230 3.533 -0.487 - 2TET C42 67 4.230 3.452 -0.711 - 2TET C43 68 3.480 3.369 -0.323 - 2TET C44 69 3.460 3.323 -0.192 - 2TET H20 70 3.736 3.471 -0.055 - 2TET H21 71 3.743 3.558 -0.291 - 2TET H22 72 3.793 3.524 -0.761 - 2TET H23 73 3.785 3.703 -0.916 - 2TET H24 74 3.686 3.741 -1.053 - 2TET H25 75 3.710 3.570 -1.009 - 2TET H26 76 3.400 3.693 -0.712 - 2TET H27 77 3.396 3.590 -0.486 - 2TET H28 78 3.724 3.223 -0.447 - 2TET H29 79 3.925 3.105 -0.400 - 2TET H30 80 4.146 3.176 -0.485 - 2TET H31 81 3.970 3.554 -0.595 - 2TET H32 82 4.292 3.344 -0.533 - 2TET H33 83 4.147 3.564 -0.437 - 2TET H34 84 4.335 3.450 -0.743 - 2TET H35 85 4.184 3.549 -0.728 - 2TET H36 86 4.184 3.373 -0.770 - 2TET H37 87 3.411 3.340 -0.400 - 2TET H38 88 3.380 3.250 -0.187 - 3TET C45 89 4.359 3.574 -0.441 - 3TET O5 90 4.466 3.532 -0.483 - 3TET C46 91 4.360 3.687 -0.338 - 3TET C47 92 4.241 3.732 -0.269 - 3TET C48 93 4.247 3.829 -0.172 - 3TET C49 94 4.369 3.887 -0.134 - 3TET C50 95 4.376 3.993 -0.035 - 3TET C51 96 4.336 3.965 0.097 - 3TET C52 97 4.329 4.065 0.193 - 3TET C53 98 4.358 4.198 0.160 - 3TET O6 99 4.340 4.286 0.263 - 3TET C54 100 4.384 4.425 0.257 - 3TET C55 101 4.409 4.231 0.031 - 3TET C56 102 4.411 4.126 -0.067 - 3TET C57 103 4.301 3.830 0.143 - 3TET C58 104 4.389 3.723 0.127 - 3TET C59 105 4.353 3.593 0.172 - 3TET C60 106 4.229 3.581 0.245 - 3TET C61 107 4.146 3.689 0.264 - 3TET C62 108 4.183 3.812 0.212 - 3TET C63 109 4.022 3.667 0.350 - 3TET N3 110 3.905 3.713 0.275 - 3TET C64 111 4.031 3.751 0.479 - 3TET C65 112 4.491 3.839 -0.194 - 3TET C66 113 4.482 3.744 -0.302 - 3TET H39 114 4.148 3.681 -0.291 - 3TET H40 115 4.152 3.854 -0.125 - 3TET H41 116 4.299 4.043 0.295 - 3TET H42 117 4.401 4.463 0.156 - 3TET H43 118 4.480 4.432 0.311 - 3TET H44 119 4.304 4.482 0.305 - 3TET H45 120 4.438 4.329 -0.001 - 3TET H46 121 4.446 4.140 -0.169 - 3TET H47 122 4.480 3.743 0.072 - 3TET H48 123 4.409 3.501 0.165 - 3TET H49 124 4.208 3.486 0.296 - 3TET H50 125 4.119 3.898 0.228 - 3TET H51 126 4.003 3.562 0.372 - 3TET H52 127 3.870 3.804 0.302 - 3TET H53 128 4.022 3.854 0.444 - 3TET H54 129 4.133 3.740 0.516 - 3TET H55 130 3.956 3.718 0.550 - 3TET H56 131 4.589 3.877 -0.173 - 3TET H57 132 4.575 3.706 -0.344 - 4TET C67 133 3.831 3.643 0.189 - 4TET O7 134 3.842 3.517 0.176 - 4TET C68 135 3.745 3.715 0.102 - 4TET C69 136 3.609 3.676 0.087 - 4TET C70 137 3.528 3.744 -0.005 - 4TET C71 138 3.573 3.856 -0.072 - 4TET C72 139 3.498 3.923 -0.177 - 4TET C73 140 3.462 4.058 -0.153 - 4TET C74 141 3.388 4.121 -0.253 - 4TET C75 142 3.357 4.058 -0.375 - 4TET O8 143 3.295 4.116 -0.483 - 4TET C76 144 3.230 4.248 -0.463 - 4TET C77 145 3.385 3.925 -0.388 - 4TET C78 146 3.458 3.852 -0.289 - 4TET C79 147 3.489 4.135 -0.027 - 4TET C80 148 3.547 4.266 -0.036 - 4TET C81 149 3.568 4.347 0.077 - 4TET C82 150 3.543 4.295 0.203 - 4TET C83 151 3.497 4.160 0.217 - 4TET C84 152 3.464 4.084 0.102 - 4TET C85 153 3.468 4.110 0.354 - 4TET N4 154 3.568 4.008 0.384 - 4TET C86 155 3.324 4.064 0.372 - 4TET C87 156 3.706 3.898 -0.054 - 4TET C88 157 3.794 3.829 0.029 - 4TET H58 158 3.569 3.601 0.154 - 4TET H59 159 3.428 3.707 -0.028 - 4TET H60 160 3.360 4.224 -0.230 - 4TET H61 161 3.209 4.270 -0.358 - 4TET H62 162 3.143 4.269 -0.526 - 4TET H63 163 3.303 4.325 -0.490 - 4TET H64 164 3.351 3.881 -0.481 - 4TET H65 165 3.472 3.746 -0.308 - 4TET H66 166 3.569 4.314 -0.131 - 4TET H67 167 3.607 4.449 0.070 - 4TET H68 168 3.565 4.359 0.289 - 4TET H69 169 3.423 3.984 0.104 - 4TET H70 170 3.477 4.186 0.432 - 4TET H71 171 3.555 3.923 0.330 - 4TET H72 172 3.296 3.983 0.304 - 4TET H73 173 3.255 4.148 0.360 - 4TET H74 174 3.309 4.029 0.475 - 4TET H75 175 3.743 3.983 -0.110 - 4TET H76 176 3.900 3.851 0.040 - 5CAP C89 177 3.869 2.491 -0.349 - 5CAP O9 178 3.907 2.598 -0.266 - 5CAP H77 179 3.944 2.460 -0.423 - 5CAP H78 180 3.780 2.526 -0.404 - 5CAP H79 181 3.841 2.402 -0.293 - 6CAP C90 182 3.920 4.108 0.594 - 6CAP C91 183 3.881 4.182 0.465 - 6CAP C92 184 3.968 4.152 0.339 - 6CAP C93 185 3.901 4.332 0.502 - 6CAP O10 186 3.741 4.162 0.426 - 6CAP C94 187 3.699 4.038 0.407 - 6CAP O11 188 3.773 3.942 0.391 - 6CAP H80 189 3.934 4.001 0.580 - 6CAP H81 190 3.849 4.121 0.676 - 6CAP H82 191 4.012 4.154 0.632 - 6CAP H83 192 3.905 4.190 0.257 - 6CAP H84 193 3.991 4.047 0.321 - 6CAP H85 194 4.059 4.213 0.340 - 6CAP H86 195 3.856 4.387 0.419 - 6CAP H87 196 3.845 4.361 0.592 - 6CAP H88 197 4.005 4.359 0.512 - 4.36640 4.36640 4.36640 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 282000.0 - 197 - 1TET C1 1 4.240 2.635 -0.121 - 1TET O1 2 4.307 2.540 -0.088 - 1TET C2 3 4.225 2.736 -0.012 - 1TET C3 4 4.151 2.858 -0.036 - 1TET C4 5 4.129 2.958 0.064 - 1TET C5 6 4.189 2.944 0.186 - 1TET C6 7 4.186 3.048 0.290 - 1TET C7 8 4.070 3.092 0.348 - 1TET C8 9 4.075 3.199 0.443 - 1TET C9 10 4.198 3.255 0.481 - 1TET O2 11 4.208 3.347 0.586 - 1TET C10 12 4.297 3.462 0.565 - 1TET C11 13 4.315 3.204 0.417 - 1TET C12 14 4.313 3.108 0.320 - 1TET C13 15 3.935 3.039 0.319 - 1TET C14 16 3.895 2.907 0.353 - 1TET C15 17 3.760 2.870 0.345 - 1TET C16 18 3.662 2.956 0.294 - 1TET C17 19 3.695 3.087 0.254 - 1TET C18 20 3.830 3.125 0.276 - 1TET C19 21 3.598 3.179 0.197 - 1TET N1 22 3.627 3.234 0.070 - 1TET C20 23 3.573 3.290 0.299 - 1TET C21 24 4.270 2.832 0.210 - 1TET C22 25 4.290 2.729 0.112 - 1TET H1 26 4.106 2.881 -0.133 - 1TET H2 27 4.069 3.043 0.035 - 1TET H3 28 3.981 3.226 0.490 - 1TET H4 29 4.328 3.458 0.460 - 1TET H5 30 4.382 3.449 0.632 - 1TET H6 31 4.243 3.555 0.584 - 1TET H7 32 4.416 3.231 0.446 - 1TET H8 33 4.402 3.076 0.267 - 1TET H9 34 3.971 2.836 0.384 - 1TET H10 35 3.721 2.775 0.384 - 1TET H11 36 3.558 2.926 0.286 - 1TET H12 37 3.847 3.228 0.246 - 1TET H13 38 3.511 3.112 0.193 - 1TET H14 39 3.689 3.313 0.060 - 1TET H15 40 3.502 3.366 0.267 - 1TET H16 41 3.658 3.355 0.322 - 1TET H17 42 3.533 3.244 0.391 - 1TET H18 43 4.324 2.819 0.303 - 1TET H19 44 4.352 2.642 0.128 - 2TET C23 45 3.565 3.191 -0.048 - 2TET O3 46 3.479 3.099 -0.034 - 2TET C24 47 3.564 3.278 -0.172 - 2TET C25 48 3.654 3.385 -0.190 - 2TET C26 49 3.659 3.459 -0.311 - 2TET C27 50 3.569 3.421 -0.418 - 2TET C28 51 3.564 3.501 -0.539 - 2TET C29 52 3.675 3.533 -0.620 - 2TET C30 53 3.651 3.608 -0.735 - 2TET C31 54 3.525 3.633 -0.785 - 2TET O4 55 3.514 3.684 -0.913 - 2TET C32 56 3.411 3.625 -0.990 - 2TET C33 57 3.410 3.600 -0.705 - 2TET C34 58 3.432 3.534 -0.586 - 2TET C35 59 3.819 3.485 -0.588 - 2TET C36 60 3.845 3.354 -0.543 - 2TET C37 61 3.976 3.321 -0.527 - 2TET C38 62 4.079 3.406 -0.551 - 2TET C39 63 4.057 3.535 -0.593 - 2TET C40 64 3.927 3.575 -0.613 - 2TET C41 65 4.172 3.630 -0.610 - 2TET N2 66 4.200 3.692 -0.485 - 2TET C42 67 4.145 3.740 -0.717 - 2TET C43 68 3.477 3.322 -0.396 - 2TET C44 69 3.478 3.251 -0.278 - 2TET H20 70 3.724 3.428 -0.119 - 2TET H21 71 3.725 3.544 -0.328 - 2TET H22 72 3.737 3.634 -0.796 - 2TET H23 73 3.429 3.639 -1.098 - 2TET H24 74 3.318 3.677 -0.966 - 2TET H25 75 3.397 3.521 -0.959 - 2TET H26 76 3.312 3.621 -0.748 - 2TET H27 77 3.347 3.505 -0.525 - 2TET H28 78 3.765 3.281 -0.532 - 2TET H29 79 4.005 3.219 -0.501 - 2TET H30 80 4.180 3.368 -0.536 - 2TET H31 81 3.902 3.678 -0.637 - 2TET H32 82 4.260 3.570 -0.637 - 2TET H33 83 4.126 3.682 -0.416 - 2TET H34 84 4.235 3.791 -0.752 - 2TET H35 85 4.083 3.819 -0.673 - 2TET H36 86 4.105 3.695 -0.808 - 2TET H37 87 3.410 3.297 -0.479 - 2TET H38 88 3.418 3.161 -0.261 - 3TET C45 89 4.316 3.754 -0.444 - 3TET O5 90 4.409 3.772 -0.528 - 3TET C46 91 4.338 3.792 -0.306 - 3TET C47 92 4.228 3.815 -0.219 - 3TET C48 93 4.248 3.857 -0.088 - 3TET C49 94 4.377 3.884 -0.039 - 3TET C50 95 4.400 3.941 0.098 - 3TET C51 96 4.342 3.890 0.216 - 3TET C52 97 4.352 3.963 0.342 - 3TET C53 98 4.414 4.084 0.348 - 3TET O6 99 4.416 4.151 0.469 - 3TET C54 100 4.535 4.229 0.510 - 3TET C55 101 4.465 4.142 0.226 - 3TET C56 102 4.466 4.071 0.106 - 3TET C57 103 4.285 3.757 0.218 - 3TET C58 104 4.370 3.656 0.182 - 3TET C59 105 4.320 3.520 0.180 - 3TET C60 106 4.185 3.495 0.220 - 3TET C61 107 4.103 3.598 0.261 - 3TET C62 108 4.157 3.731 0.253 - 3TET C63 109 3.961 3.569 0.307 - 3TET N3 110 3.869 3.649 0.229 - 3TET C64 111 3.942 3.604 0.454 - 3TET C65 112 4.485 3.860 -0.121 - 3TET C66 113 4.466 3.809 -0.252 - 3TET H39 114 4.131 3.796 -0.262 - 3TET H40 115 4.163 3.873 -0.023 - 3TET H41 116 4.312 3.909 0.426 - 3TET H42 117 4.517 4.334 0.488 - 3TET H43 118 4.624 4.204 0.451 - 3TET H44 119 4.553 4.205 0.615 - 3TET H45 120 4.509 4.242 0.231 - 3TET H46 121 4.507 4.121 0.018 - 3TET H47 122 4.469 3.691 0.154 - 3TET H48 123 4.380 3.441 0.138 - 3TET H49 124 4.158 3.390 0.228 - 3TET H50 125 4.085 3.808 0.278 - 3TET H51 126 3.939 3.463 0.307 - 3TET H52 127 3.884 3.750 0.238 - 3TET H53 128 3.836 3.600 0.480 - 3TET H54 129 3.978 3.707 0.470 - 3TET H55 130 4.002 3.539 0.518 - 3TET H56 131 4.587 3.881 -0.088 - 3TET H57 132 4.545 3.776 -0.318 - 4TET C67 133 3.779 3.606 0.139 - 4TET O7 134 3.758 3.484 0.125 - 4TET C68 135 3.707 3.703 0.052 - 4TET C69 136 3.582 3.660 0.006 - 4TET C70 137 3.515 3.733 -0.091 - 4TET C71 138 3.572 3.849 -0.148 - 4TET C72 139 3.503 3.928 -0.256 - 4TET C73 140 3.500 4.069 -0.263 - 4TET C74 141 3.431 4.124 -0.373 - 4TET C75 142 3.368 4.049 -0.476 - 4TET O8 143 3.283 4.110 -0.570 - 4TET C76 144 3.204 4.028 -0.666 - 4TET C77 145 3.375 3.909 -0.458 - 4TET C78 146 3.451 3.851 -0.360 - 4TET C79 147 3.550 4.152 -0.155 - 4TET C80 148 3.608 4.280 -0.171 - 4TET C81 149 3.645 4.364 -0.067 - 4TET C82 150 3.639 4.322 0.065 - 4TET C83 151 3.581 4.196 0.088 - 4TET C84 152 3.528 4.121 -0.020 - 4TET C85 153 3.565 4.144 0.228 - 4TET N4 154 3.644 4.027 0.243 - 4TET C86 155 3.420 4.117 0.267 - 4TET C87 156 3.696 3.894 -0.097 - 4TET C88 157 3.761 3.823 0.006 - 4TET H58 158 3.542 3.564 0.034 - 4TET H59 159 3.423 3.695 -0.132 - 4TET H60 160 3.415 4.231 -0.382 - 4TET H61 161 3.273 3.963 -0.721 - 4TET H62 162 3.153 4.100 -0.731 - 4TET H63 163 3.125 3.969 -0.617 - 4TET H64 164 3.332 3.851 -0.538 - 4TET H65 165 3.472 3.745 -0.366 - 4TET H66 166 3.620 4.318 -0.273 - 4TET H67 167 3.679 4.466 -0.083 - 4TET H68 168 3.684 4.375 0.148 - 4TET H69 169 3.465 4.036 0.006 - 4TET H70 170 3.601 4.220 0.299 - 4TET H71 171 3.647 3.959 0.167 - 4TET H72 172 3.379 4.031 0.214 - 4TET H73 173 3.354 4.201 0.246 - 4TET H74 174 3.406 4.109 0.376 - 4TET H75 175 3.737 3.987 -0.134 - 4TET H76 176 3.855 3.860 0.047 - 5CAP C89 177 4.232 2.571 -0.343 - 5CAP O9 178 4.197 2.662 -0.245 - 5CAP H77 179 4.338 2.586 -0.366 - 5CAP H78 180 4.183 2.601 -0.437 - 5CAP H79 181 4.210 2.466 -0.321 - 6CAP C90 182 3.864 4.017 0.619 - 6CAP C91 183 3.886 4.115 0.507 - 6CAP C92 184 4.024 4.096 0.446 - 6CAP C93 185 3.894 4.252 0.571 - 6CAP O10 186 3.779 4.126 0.413 - 6CAP C94 187 3.752 4.021 0.329 - 6CAP O11 188 3.813 3.918 0.317 - 6CAP H80 189 3.772 4.037 0.675 - 6CAP H81 190 3.945 4.004 0.692 - 6CAP H82 191 3.850 3.915 0.579 - 6CAP H83 192 4.035 3.996 0.402 - 6CAP H84 193 4.095 4.101 0.530 - 6CAP H85 194 4.046 4.177 0.376 - 6CAP H86 195 3.979 4.264 0.639 - 6CAP H87 196 3.892 4.329 0.494 - 6CAP H88 197 3.806 4.270 0.633 - 4.37184 4.37184 4.37184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 290000.0 - 197 - 1TET C1 1 4.181 2.559 -0.178 - 1TET O1 2 4.248 2.461 -0.159 - 1TET C2 3 4.168 2.656 -0.062 - 1TET C3 4 4.236 2.634 0.059 - 1TET C4 5 4.242 2.735 0.157 - 1TET C5 6 4.172 2.860 0.142 - 1TET C6 7 4.182 2.974 0.238 - 1TET C7 8 4.070 3.049 0.288 - 1TET C8 9 4.097 3.170 0.359 - 1TET C9 10 4.225 3.199 0.399 - 1TET O2 11 4.240 3.305 0.485 - 1TET C10 12 4.367 3.323 0.553 - 1TET C11 13 4.332 3.117 0.360 - 1TET C12 14 4.312 3.010 0.274 - 1TET C13 15 3.929 3.022 0.262 - 1TET C14 16 3.886 2.888 0.265 - 1TET C15 17 3.749 2.852 0.250 - 1TET C16 18 3.653 2.954 0.240 - 1TET C17 19 3.689 3.091 0.241 - 1TET C18 20 3.825 3.125 0.246 - 1TET C19 21 3.583 3.197 0.237 - 1TET N1 22 3.586 3.274 0.118 - 1TET C20 23 3.606 3.292 0.358 - 1TET C21 24 4.100 2.873 0.027 - 1TET C22 25 4.100 2.775 -0.079 - 1TET H1 26 4.286 2.540 0.079 - 1TET H2 27 4.311 2.709 0.238 - 1TET H3 28 4.013 3.227 0.397 - 1TET H4 29 4.356 3.392 0.638 - 1TET H5 30 4.440 3.360 0.481 - 1TET H6 31 4.407 3.231 0.598 - 1TET H7 32 4.437 3.134 0.380 - 1TET H8 33 4.393 2.945 0.240 - 1TET H9 34 3.956 2.809 0.289 - 1TET H10 35 3.712 2.750 0.253 - 1TET H11 36 3.549 2.924 0.228 - 1TET H12 37 3.841 3.232 0.238 - 1TET H13 38 3.484 3.154 0.255 - 1TET H14 39 3.670 3.329 0.099 - 1TET H15 40 3.710 3.320 0.371 - 1TET H16 41 3.567 3.243 0.448 - 1TET H17 42 3.545 3.381 0.341 - 1TET H18 43 4.052 2.967 0.002 - 1TET H19 44 4.033 2.782 -0.165 - 2TET C23 45 3.520 3.237 0.004 - 2TET O3 46 3.446 3.136 0.015 - 2TET C24 47 3.540 3.298 -0.128 - 2TET C25 48 3.453 3.258 -0.230 - 2TET C26 49 3.460 3.315 -0.359 - 2TET C27 50 3.550 3.419 -0.385 - 2TET C28 51 3.554 3.482 -0.517 - 2TET C29 52 3.666 3.502 -0.602 - 2TET C30 53 3.643 3.569 -0.722 - 2TET C31 54 3.519 3.617 -0.767 - 2TET O4 55 3.502 3.693 -0.873 - 2TET C32 56 3.612 3.701 -0.966 - 2TET C33 57 3.412 3.587 -0.684 - 2TET C34 58 3.430 3.531 -0.559 - 2TET C35 59 3.797 3.449 -0.569 - 2TET C36 60 3.822 3.322 -0.523 - 2TET C37 61 3.948 3.276 -0.486 - 2TET C38 62 4.059 3.359 -0.496 - 2TET C39 63 4.047 3.486 -0.554 - 2TET C40 64 3.916 3.533 -0.582 - 2TET C41 65 4.169 3.582 -0.561 - 2TET N2 66 4.187 3.649 -0.433 - 2TET C42 67 4.156 3.683 -0.669 - 2TET C43 68 3.645 3.452 -0.285 - 2TET C44 69 3.636 3.390 -0.159 - 2TET H20 70 3.369 3.191 -0.214 - 2TET H21 71 3.395 3.280 -0.439 - 2TET H22 72 3.732 3.598 -0.777 - 2TET H23 73 3.699 3.759 -0.936 - 2TET H24 74 3.576 3.757 -1.054 - 2TET H25 75 3.636 3.599 -0.996 - 2TET H26 76 3.314 3.624 -0.711 - 2TET H27 77 3.343 3.529 -0.495 - 2TET H28 78 3.741 3.251 -0.514 - 2TET H29 79 3.956 3.173 -0.452 - 2TET H30 80 4.160 3.332 -0.467 - 2TET H31 81 3.902 3.638 -0.607 - 2TET H32 82 4.258 3.521 -0.579 - 2TET H33 83 4.099 3.659 -0.383 - 2TET H34 84 4.248 3.738 -0.692 - 2TET H35 85 4.076 3.756 -0.650 - 2TET H36 86 4.120 3.634 -0.759 - 2TET H37 87 3.723 3.524 -0.306 - 2TET H38 88 3.705 3.419 -0.080 - 3TET C45 89 4.302 3.718 -0.391 - 3TET O5 90 4.396 3.708 -0.467 - 3TET C46 91 4.313 3.785 -0.264 - 3TET C47 92 4.435 3.854 -0.231 - 3TET C48 93 4.458 3.924 -0.109 - 3TET C49 94 4.352 3.926 -0.015 - 3TET C50 95 4.379 3.995 0.115 - 3TET C51 96 4.355 3.931 0.236 - 3TET C52 97 4.371 4.009 0.350 - 3TET C53 98 4.413 4.144 0.346 - 3TET O6 99 4.424 4.214 0.471 - 3TET C54 100 4.403 4.360 0.459 - 3TET C55 101 4.436 4.202 0.225 - 3TET C56 102 4.427 4.126 0.113 - 3TET C57 103 4.301 3.797 0.253 - 3TET C58 104 4.376 3.689 0.196 - 3TET C59 105 4.326 3.560 0.207 - 3TET C60 106 4.208 3.534 0.271 - 3TET C61 107 4.122 3.638 0.316 - 3TET C62 108 4.177 3.768 0.300 - 3TET C63 109 3.982 3.616 0.368 - 3TET N3 110 3.884 3.681 0.284 - 3TET C64 111 3.968 3.668 0.510 - 3TET C65 112 4.224 3.876 -0.054 - 3TET C66 113 4.211 3.803 -0.173 - 3TET H39 114 4.516 3.856 -0.305 - 3TET H40 115 4.558 3.960 -0.088 - 3TET H41 116 4.342 3.958 0.441 - 3TET H42 117 4.407 4.411 0.556 - 3TET H43 118 4.301 4.374 0.422 - 3TET H44 119 4.487 4.405 0.407 - 3TET H45 120 4.478 4.303 0.217 - 3TET H46 121 4.448 4.165 0.014 - 3TET H47 122 4.466 3.710 0.140 - 3TET H48 123 4.383 3.477 0.168 - 3TET H49 124 4.173 3.433 0.288 - 3TET H50 125 4.122 3.852 0.343 - 3TET H51 126 3.966 3.508 0.377 - 3TET H52 127 3.879 3.783 0.283 - 3TET H53 128 4.040 3.621 0.577 - 3TET H54 129 3.870 3.638 0.550 - 3TET H55 130 3.975 3.776 0.522 - 3TET H56 131 4.148 3.877 0.024 - 3TET H57 132 4.114 3.758 -0.192 - 4TET C67 133 3.806 3.620 0.186 - 4TET O7 134 3.806 3.505 0.163 - 4TET C68 135 3.718 3.702 0.096 - 4TET C69 136 3.589 3.648 0.064 - 4TET C70 137 3.516 3.707 -0.042 - 4TET C71 138 3.572 3.811 -0.113 - 4TET C72 139 3.494 3.876 -0.229 - 4TET C73 140 3.489 4.017 -0.232 - 4TET C74 141 3.415 4.067 -0.339 - 4TET C75 142 3.346 3.982 -0.435 - 4TET O8 143 3.276 4.035 -0.544 - 4TET C76 144 3.209 4.152 -0.505 - 4TET C77 145 3.357 3.848 -0.422 - 4TET C78 146 3.425 3.794 -0.317 - 4TET C79 147 3.548 4.116 -0.137 - 4TET C80 148 3.623 4.225 -0.179 - 4TET C81 149 3.670 4.316 -0.088 - 4TET C82 150 3.639 4.304 0.048 - 4TET C83 151 3.564 4.192 0.095 - 4TET C84 152 3.516 4.104 -0.002 - 4TET C85 153 3.550 4.175 0.242 - 4TET N4 154 3.634 4.055 0.273 - 4TET C86 155 3.404 4.152 0.290 - 4TET C87 156 3.704 3.858 -0.080 - 4TET C88 157 3.779 3.803 0.023 - 4TET H58 158 3.543 3.564 0.116 - 4TET H59 159 3.414 3.680 -0.066 - 4TET H60 160 3.419 4.175 -0.355 - 4TET H61 161 3.115 4.168 -0.560 - 4TET H62 162 3.271 4.240 -0.520 - 4TET H63 163 3.181 4.147 -0.399 - 4TET H64 164 3.295 3.791 -0.492 - 4TET H65 165 3.427 3.687 -0.297 - 4TET H66 166 3.641 4.230 -0.287 - 4TET H67 167 3.729 4.405 -0.113 - 4TET H68 168 3.682 4.377 0.116 - 4TET H69 169 3.455 4.021 0.031 - 4TET H70 170 3.592 4.260 0.297 - 4TET H71 171 3.593 3.964 0.254 - 4TET H72 172 3.401 4.142 0.399 - 4TET H73 173 3.370 4.057 0.247 - 4TET H74 174 3.339 4.236 0.262 - 4TET H75 175 3.747 3.937 -0.142 - 4TET H76 176 3.876 3.840 0.049 - 5CAP C89 177 4.127 2.483 -0.397 - 5CAP O9 178 4.107 2.580 -0.289 - 5CAP H77 179 4.231 2.485 -0.430 - 5CAP H78 180 4.056 2.497 -0.480 - 5CAP H79 181 4.111 2.382 -0.358 - 6CAP C90 182 4.010 4.160 0.216 - 6CAP C91 183 3.953 4.207 0.349 - 6CAP C92 184 3.962 4.358 0.354 - 6CAP C93 185 4.024 4.144 0.469 - 6CAP O10 186 3.809 4.186 0.345 - 6CAP C94 187 3.755 4.064 0.329 - 6CAP O11 188 3.805 3.954 0.341 - 6CAP H80 189 3.940 4.183 0.136 - 6CAP H81 190 4.036 4.054 0.222 - 6CAP H82 191 4.106 4.211 0.202 - 6CAP H83 192 4.067 4.389 0.352 - 6CAP H84 193 3.931 4.385 0.456 - 6CAP H85 194 3.902 4.406 0.276 - 6CAP H86 195 4.130 4.170 0.467 - 6CAP H87 196 3.979 4.188 0.558 - 6CAP H88 197 4.018 4.035 0.471 - 4.36236 4.36236 4.36236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 292000.0 - 197 - 1TET C1 1 4.314 3.003 0.707 - 1TET O1 2 4.217 3.052 0.767 - 1TET C2 3 4.287 2.925 0.583 - 1TET C3 4 4.389 2.844 0.518 - 1TET C4 5 4.352 2.779 0.403 - 1TET C5 6 4.217 2.775 0.355 - 1TET C6 7 4.172 2.700 0.238 - 1TET C7 8 4.087 2.753 0.134 - 1TET C8 9 4.041 2.669 0.033 - 1TET C9 10 4.084 2.531 0.026 - 1TET O2 11 4.052 2.442 -0.076 - 1TET C10 12 3.981 2.491 -0.193 - 1TET C11 13 4.171 2.480 0.129 - 1TET C12 14 4.208 2.564 0.235 - 1TET C13 15 4.052 2.895 0.133 - 1TET C14 16 4.151 2.994 0.166 - 1TET C15 17 4.119 3.128 0.176 - 1TET C16 18 3.983 3.165 0.157 - 1TET C17 19 3.884 3.072 0.125 - 1TET C18 20 3.917 2.937 0.111 - 1TET C19 21 3.745 3.127 0.112 - 1TET N1 22 3.729 3.211 -0.001 - 1TET C20 23 3.707 3.208 0.237 - 1TET C21 24 4.122 2.844 0.425 - 1TET C22 25 4.154 2.923 0.538 - 1TET H1 26 4.493 2.849 0.546 - 1TET H2 27 4.429 2.735 0.340 - 1TET H3 28 3.966 2.710 -0.033 - 1TET H4 29 3.888 2.540 -0.163 - 1TET H5 30 3.943 2.405 -0.249 - 1TET H6 31 4.039 2.555 -0.260 - 1TET H7 32 4.206 2.377 0.126 - 1TET H8 33 4.259 2.523 0.321 - 1TET H9 34 4.252 2.962 0.183 - 1TET H10 35 4.198 3.200 0.196 - 1TET H11 36 3.957 3.270 0.156 - 1TET H12 37 3.837 2.866 0.090 - 1TET H13 38 3.673 3.045 0.120 - 1TET H14 39 3.726 3.313 0.007 - 1TET H15 40 3.738 3.311 0.224 - 1TET H16 41 3.732 3.169 0.336 - 1TET H17 42 3.598 3.211 0.245 - 1TET H18 43 4.021 2.841 0.387 - 1TET H19 44 4.074 2.979 0.583 - 2TET C23 45 3.680 3.169 -0.122 - 2TET O3 46 3.670 3.054 -0.141 - 2TET C24 47 3.660 3.259 -0.232 - 2TET C25 48 3.582 3.222 -0.341 - 2TET C26 49 3.563 3.306 -0.457 - 2TET C27 50 3.637 3.426 -0.466 - 2TET C28 51 3.632 3.518 -0.584 - 2TET C29 52 3.744 3.558 -0.663 - 2TET C30 53 3.721 3.650 -0.768 - 2TET C31 54 3.592 3.689 -0.804 - 2TET O4 55 3.582 3.770 -0.921 - 2TET C32 56 3.452 3.778 -0.978 - 2TET C33 57 3.482 3.646 -0.734 - 2TET C34 58 3.501 3.563 -0.622 - 2TET C35 59 3.884 3.524 -0.633 - 2TET C36 60 3.925 3.398 -0.598 - 2TET C37 61 4.057 3.378 -0.564 - 2TET C38 62 4.149 3.485 -0.552 - 2TET C39 63 4.107 3.616 -0.585 - 2TET C40 64 3.970 3.627 -0.618 - 2TET C41 65 4.206 3.725 -0.579 - 2TET N2 66 4.207 3.777 -0.444 - 2TET C42 67 4.187 3.848 -0.667 - 2TET C43 68 3.717 3.458 -0.358 - 2TET C44 69 3.723 3.385 -0.242 - 2TET H20 70 3.522 3.132 -0.336 - 2TET H21 71 3.492 3.279 -0.535 - 2TET H22 72 3.802 3.692 -0.828 - 2TET H23 73 3.440 3.676 -1.015 - 2TET H24 74 3.455 3.846 -1.064 - 2TET H25 75 3.372 3.805 -0.910 - 2TET H26 76 3.387 3.695 -0.751 - 2TET H27 77 3.414 3.524 -0.570 - 2TET H28 78 3.862 3.311 -0.592 - 2TET H29 79 4.090 3.277 -0.538 - 2TET H30 80 4.254 3.473 -0.531 - 2TET H31 81 3.936 3.730 -0.625 - 2TET H32 82 4.303 3.686 -0.611 - 2TET H33 83 4.120 3.774 -0.391 - 2TET H34 84 4.097 3.905 -0.645 - 2TET H35 85 4.186 3.824 -0.774 - 2TET H36 86 4.272 3.914 -0.649 - 2TET H37 87 3.774 3.549 -0.366 - 2TET H38 88 3.798 3.417 -0.169 - 3TET C45 89 4.323 3.810 -0.379 - 3TET O5 90 4.428 3.793 -0.438 - 3TET C46 91 4.313 3.862 -0.243 - 3TET C47 92 4.434 3.898 -0.181 - 3TET C48 93 4.435 3.956 -0.053 - 3TET C49 94 4.321 3.966 0.022 - 3TET C50 95 4.317 4.021 0.152 - 3TET C51 96 4.267 3.960 0.264 - 3TET C52 97 4.242 4.034 0.380 - 3TET C53 98 4.273 4.169 0.391 - 3TET O6 99 4.241 4.246 0.499 - 3TET C54 100 4.280 4.192 0.628 - 3TET C55 101 4.332 4.230 0.283 - 3TET C56 102 4.355 4.155 0.167 - 3TET C57 103 4.226 3.821 0.250 - 3TET C58 104 4.324 3.721 0.234 - 3TET C59 105 4.289 3.588 0.234 - 3TET C60 106 4.155 3.548 0.260 - 3TET C61 107 4.055 3.645 0.272 - 3TET C62 108 4.091 3.781 0.275 - 3TET C63 109 3.909 3.607 0.294 - 3TET N3 110 3.825 3.681 0.197 - 3TET C64 111 3.865 3.640 0.433 - 3TET C65 112 4.199 3.940 -0.039 - 3TET C66 113 4.195 3.889 -0.174 - 3TET H39 114 4.523 3.869 -0.235 - 3TET H40 115 4.530 3.983 -0.007 - 3TET H41 116 4.199 3.976 0.461 - 3TET H42 117 4.233 4.251 0.706 - 3TET H43 118 4.387 4.177 0.648 - 3TET H44 119 4.233 4.093 0.633 - 3TET H45 120 4.354 4.337 0.285 - 3TET H46 121 4.391 4.207 0.079 - 3TET H47 122 4.430 3.745 0.226 - 3TET H48 123 4.365 3.511 0.231 - 3TET H49 124 4.132 3.443 0.269 - 3TET H50 125 4.028 3.868 0.295 - 3TET H51 126 3.894 3.499 0.294 - 3TET H52 127 3.808 3.780 0.218 - 3TET H53 128 3.843 3.746 0.440 - 3TET H54 129 3.932 3.604 0.513 - 3TET H55 130 3.775 3.579 0.449 - 3TET H56 131 4.107 3.968 0.011 - 3TET H57 132 4.100 3.870 -0.222 - 4TET C67 133 3.770 3.620 0.083 - 4TET O7 134 3.784 3.495 0.064 - 4TET C68 135 3.694 3.699 -0.017 - 4TET C69 136 3.592 3.642 -0.088 - 4TET C70 137 3.522 3.715 -0.182 - 4TET C71 138 3.554 3.852 -0.211 - 4TET C72 139 3.483 3.934 -0.310 - 4TET C73 140 3.449 4.074 -0.293 - 4TET C74 141 3.396 4.146 -0.398 - 4TET C75 142 3.352 4.084 -0.519 - 4TET O8 143 3.296 4.165 -0.611 - 4TET C76 144 3.338 4.151 -0.754 - 4TET C77 145 3.378 3.947 -0.526 - 4TET C78 146 3.433 3.873 -0.427 - 4TET C79 147 3.478 4.148 -0.167 - 4TET C80 148 3.558 4.269 -0.169 - 4TET C81 149 3.583 4.330 -0.046 - 4TET C82 150 3.540 4.284 0.081 - 4TET C83 151 3.476 4.159 0.080 - 4TET C84 152 3.442 4.095 -0.042 - 4TET C85 153 3.441 4.099 0.215 - 4TET N4 154 3.550 4.007 0.250 - 4TET C86 155 3.307 4.028 0.213 - 4TET C87 156 3.666 3.902 -0.144 - 4TET C88 157 3.733 3.829 -0.050 - 4TET H58 158 3.560 3.541 -0.062 - 4TET H59 159 3.439 3.663 -0.227 - 4TET H60 160 3.379 4.252 -0.388 - 4TET H61 161 3.368 4.048 -0.777 - 4TET H62 162 3.427 4.211 -0.766 - 4TET H63 163 3.263 4.189 -0.824 - 4TET H64 164 3.356 3.897 -0.619 - 4TET H65 165 3.443 3.769 -0.456 - 4TET H66 166 3.592 4.312 -0.262 - 4TET H67 167 3.641 4.422 -0.049 - 4TET H68 168 3.567 4.336 0.172 - 4TET H69 169 3.388 4.000 -0.041 - 4TET H70 170 3.429 4.172 0.296 - 4TET H71 171 3.547 3.911 0.216 - 4TET H72 172 3.234 4.098 0.172 - 4TET H73 173 3.279 4.004 0.316 - 4TET H74 174 3.323 3.932 0.163 - 4TET H75 175 3.704 4.002 -0.162 - 4TET H76 176 3.823 3.866 -0.001 - 5CAP C89 177 4.478 3.114 0.843 - 5CAP O9 178 4.439 3.020 0.743 - 5CAP H77 179 4.478 3.077 0.946 - 5CAP H78 180 4.405 3.196 0.847 - 5CAP H79 181 4.577 3.153 0.817 - 6CAP C90 182 3.927 4.200 0.234 - 6CAP C91 183 3.841 4.204 0.361 - 6CAP C92 184 3.825 4.353 0.394 - 6CAP C93 185 3.901 4.126 0.479 - 6CAP O10 186 3.707 4.162 0.337 - 6CAP C94 187 3.679 4.042 0.285 - 6CAP O11 188 3.758 3.951 0.271 - 6CAP H80 189 3.971 4.103 0.209 - 6CAP H81 190 4.013 4.267 0.252 - 6CAP H82 191 3.863 4.226 0.150 - 6CAP H83 192 3.752 4.364 0.475 - 6CAP H84 193 3.798 4.418 0.310 - 6CAP H85 194 3.920 4.395 0.427 - 6CAP H86 195 3.844 4.129 0.573 - 6CAP H87 196 3.917 4.020 0.458 - 6CAP H88 197 3.999 4.169 0.500 - 4.35418 4.35418 4.35418 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 294000.0 - 197 - 1TET C1 1 3.626 2.916 0.567 - 1TET O1 2 3.525 2.843 0.565 - 1TET C2 3 3.749 2.862 0.510 - 1TET C3 4 3.861 2.940 0.524 - 1TET C4 5 3.982 2.884 0.480 - 1TET C5 6 3.997 2.757 0.420 - 1TET C6 7 4.118 2.700 0.363 - 1TET C7 8 4.192 2.765 0.269 - 1TET C8 9 4.311 2.714 0.225 - 1TET C9 10 4.353 2.588 0.249 - 1TET O2 11 4.470 2.547 0.190 - 1TET C10 12 4.509 2.409 0.197 - 1TET C11 13 4.284 2.520 0.346 - 1TET C12 14 4.174 2.579 0.414 - 1TET C13 15 4.159 2.892 0.207 - 1TET C14 16 4.247 2.999 0.200 - 1TET C15 17 4.211 3.132 0.166 - 1TET C16 18 4.084 3.154 0.106 - 1TET C17 19 3.990 3.046 0.105 - 1TET C18 20 4.028 2.918 0.154 - 1TET C19 21 3.846 3.070 0.056 - 1TET N1 22 3.826 3.163 -0.057 - 1TET C20 23 3.772 3.126 0.181 - 1TET C21 24 3.880 2.682 0.411 - 1TET C22 25 3.757 2.730 0.453 - 1TET H1 26 3.862 3.040 0.567 - 1TET H2 27 4.078 2.934 0.490 - 1TET H3 28 4.375 2.772 0.159 - 1TET H4 29 4.606 2.397 0.149 - 1TET H5 30 4.432 2.346 0.151 - 1TET H6 31 4.524 2.373 0.299 - 1TET H7 32 4.316 2.421 0.376 - 1TET H8 33 4.124 2.517 0.487 - 1TET H9 34 4.342 2.978 0.250 - 1TET H10 35 4.285 3.211 0.177 - 1TET H11 36 4.057 3.254 0.074 - 1TET H12 37 3.956 2.837 0.156 - 1TET H13 38 3.798 2.976 0.029 - 1TET H14 39 3.850 3.261 -0.044 - 1TET H15 40 3.776 3.051 0.260 - 1TET H16 41 3.665 3.141 0.163 - 1TET H17 42 3.815 3.218 0.222 - 1TET H18 43 3.887 2.582 0.370 - 1TET H19 44 3.673 2.661 0.448 - 2TET C23 45 3.790 3.123 -0.180 - 2TET O3 46 3.793 3.005 -0.209 - 2TET C24 47 3.767 3.222 -0.296 - 2TET C25 48 3.720 3.177 -0.425 - 2TET C26 49 3.681 3.273 -0.521 - 2TET C27 50 3.677 3.406 -0.490 - 2TET C28 51 3.621 3.503 -0.587 - 2TET C29 52 3.693 3.594 -0.659 - 2TET C30 53 3.614 3.681 -0.738 - 2TET C31 54 3.473 3.681 -0.743 - 2TET O4 55 3.416 3.775 -0.817 - 2TET C32 56 3.280 3.743 -0.852 - 2TET C33 57 3.404 3.589 -0.662 - 2TET C34 58 3.481 3.501 -0.586 - 2TET C35 59 3.842 3.608 -0.653 - 2TET C36 60 3.927 3.495 -0.656 - 2TET C37 61 4.068 3.505 -0.651 - 2TET C38 62 4.125 3.632 -0.640 - 2TET C39 63 4.050 3.744 -0.656 - 2TET C40 64 3.912 3.736 -0.656 - 2TET C41 65 4.123 3.880 -0.662 - 2TET N2 66 4.121 3.949 -0.538 - 2TET C42 67 4.068 3.957 -0.785 - 2TET C43 68 3.723 3.447 -0.362 - 2TET C44 69 3.764 3.354 -0.268 - 2TET H20 70 3.725 3.072 -0.450 - 2TET H21 71 3.636 3.235 -0.613 - 2TET H22 72 3.663 3.759 -0.797 - 2TET H23 73 3.287 3.642 -0.892 - 2TET H24 74 3.236 3.808 -0.928 - 2TET H25 75 3.216 3.740 -0.764 - 2TET H26 76 3.299 3.572 -0.647 - 2TET H27 77 3.424 3.435 -0.520 - 2TET H28 78 3.883 3.397 -0.641 - 2TET H29 79 4.133 3.418 -0.646 - 2TET H30 80 4.233 3.640 -0.633 - 2TET H31 81 3.859 3.831 -0.656 - 2TET H32 82 4.227 3.859 -0.689 - 2TET H33 83 4.077 3.900 -0.459 - 2TET H34 84 4.040 3.890 -0.867 - 2TET H35 85 4.146 4.026 -0.819 - 2TET H36 86 3.985 4.022 -0.755 - 2TET H37 87 3.734 3.553 -0.344 - 2TET H38 88 3.788 3.393 -0.170 - 3TET C45 89 4.225 4.035 -0.496 - 3TET O5 90 4.294 4.079 -0.584 - 3TET C46 91 4.249 4.063 -0.348 - 3TET C47 92 4.361 4.140 -0.304 - 3TET C48 93 4.394 4.163 -0.167 - 3TET C49 94 4.319 4.100 -0.067 - 3TET C50 95 4.337 4.112 0.077 - 3TET C51 96 4.331 4.001 0.172 - 3TET C52 97 4.342 4.026 0.311 - 3TET C53 98 4.375 4.154 0.355 - 3TET O6 99 4.405 4.169 0.489 - 3TET C54 100 4.492 4.279 0.524 - 3TET C55 101 4.387 4.261 0.267 - 3TET C56 102 4.361 4.241 0.133 - 3TET C57 103 4.316 3.858 0.129 - 3TET C58 104 4.404 3.800 0.036 - 3TET C59 105 4.382 3.671 -0.004 - 3TET C60 106 4.276 3.593 0.045 - 3TET C61 107 4.185 3.646 0.138 - 3TET C62 108 4.206 3.776 0.179 - 3TET C63 109 4.069 3.556 0.183 - 3TET N3 110 3.941 3.616 0.156 - 3TET C64 111 4.084 3.526 0.331 - 3TET C65 112 4.208 4.019 -0.109 - 3TET C66 113 4.176 3.999 -0.246 - 3TET H39 114 4.434 4.183 -0.372 - 3TET H40 115 4.479 4.228 -0.144 - 3TET H41 116 4.352 3.948 0.388 - 3TET H42 117 4.564 4.298 0.445 - 3TET H43 118 4.542 4.256 0.619 - 3TET H44 119 4.422 4.361 0.537 - 3TET H45 120 4.417 4.362 0.293 - 3TET H46 121 4.362 4.330 0.070 - 3TET H47 122 4.481 3.863 -0.007 - 3TET H48 123 4.443 3.624 -0.079 - 3TET H49 124 4.258 3.494 0.007 - 3TET H50 125 4.136 3.819 0.251 - 3TET H51 126 4.082 3.456 0.141 - 3TET H52 127 3.934 3.716 0.178 - 3TET H53 128 4.059 3.616 0.389 - 3TET H54 129 4.189 3.501 0.354 - 3TET H55 130 4.016 3.446 0.360 - 3TET H56 131 4.151 3.973 -0.029 - 3TET H57 132 4.093 3.932 -0.267 - 4TET C67 133 3.859 3.575 0.058 - 4TET O7 134 3.856 3.449 0.031 - 4TET C68 135 3.771 3.671 -0.015 - 4TET C69 136 3.656 3.629 -0.074 - 4TET C70 137 3.569 3.717 -0.144 - 4TET C71 138 3.605 3.851 -0.159 - 4TET C72 139 3.515 3.926 -0.242 - 4TET C73 140 3.450 4.046 -0.196 - 4TET C74 141 3.367 4.113 -0.284 - 4TET C75 142 3.346 4.062 -0.409 - 4TET O8 143 3.275 4.137 -0.495 - 4TET C76 144 3.182 4.067 -0.576 - 4TET C77 145 3.407 3.943 -0.456 - 4TET C78 146 3.492 3.872 -0.369 - 4TET C79 147 3.489 4.105 -0.071 - 4TET C80 148 3.520 4.243 -0.069 - 4TET C81 149 3.551 4.313 0.041 - 4TET C82 150 3.559 4.249 0.163 - 4TET C83 151 3.527 4.107 0.174 - 4TET C84 152 3.497 4.040 0.054 - 4TET C85 153 3.543 4.027 0.297 - 4TET N4 154 3.654 3.934 0.278 - 4TET C86 155 3.419 3.938 0.328 - 4TET C87 156 3.729 3.893 -0.099 - 4TET C88 157 3.797 3.807 -0.015 - 4TET H58 158 3.616 3.529 -0.060 - 4TET H59 159 3.479 3.671 -0.183 - 4TET H60 160 3.325 4.210 -0.259 - 4TET H61 161 3.082 4.101 -0.549 - 4TET H62 162 3.182 3.958 -0.568 - 4TET H63 163 3.205 4.089 -0.680 - 4TET H64 164 3.393 3.910 -0.558 - 4TET H65 165 3.537 3.781 -0.407 - 4TET H66 166 3.518 4.301 -0.161 - 4TET H67 167 3.573 4.419 0.030 - 4TET H68 168 3.592 4.305 0.249 - 4TET H69 169 3.478 3.932 0.049 - 4TET H70 170 3.565 4.092 0.382 - 4TET H71 171 3.640 3.846 0.229 - 4TET H72 172 3.387 3.870 0.249 - 4TET H73 173 3.341 4.012 0.349 - 4TET H74 174 3.428 3.877 0.419 - 4TET H75 175 3.763 3.996 -0.102 - 4TET H76 176 3.882 3.856 0.032 - 5CAP C89 177 3.507 3.081 0.698 - 5CAP O9 178 3.631 3.026 0.654 - 5CAP H77 179 3.457 3.011 0.767 - 5CAP H78 180 3.449 3.103 0.609 - 5CAP H79 181 3.525 3.171 0.757 - 6CAP C90 182 3.990 4.166 0.225 - 6CAP C91 183 3.930 4.151 0.370 - 6CAP C92 184 3.907 4.299 0.406 - 6CAP C93 185 4.027 4.087 0.471 - 6CAP O10 186 3.801 4.086 0.386 - 6CAP C94 187 3.783 3.973 0.310 - 6CAP O11 188 3.873 3.896 0.278 - 6CAP H80 189 4.031 4.073 0.186 - 6CAP H81 190 4.071 4.239 0.221 - 6CAP H82 191 3.913 4.207 0.159 - 6CAP H83 192 3.814 4.336 0.363 - 6CAP H84 193 3.989 4.368 0.382 - 6CAP H85 194 3.898 4.315 0.513 - 6CAP H86 195 3.982 4.078 0.570 - 6CAP H87 196 4.054 3.988 0.433 - 6CAP H88 197 4.119 4.146 0.480 - 4.36843 4.36843 4.36843 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -Generated with MDTraj, t= 296000.0 - 197 - 1TET C1 1 3.631 2.691 -0.182 - 1TET O1 2 3.630 2.573 -0.204 - 1TET C2 3 3.761 2.756 -0.143 - 1TET C3 4 3.769 2.876 -0.082 - 1TET C4 5 3.891 2.933 -0.042 - 1TET C5 6 4.010 2.863 -0.074 - 1TET C6 7 4.147 2.920 -0.042 - 1TET C7 8 4.178 2.971 0.087 - 1TET C8 9 4.305 3.014 0.103 - 1TET C9 10 4.398 3.018 0.001 - 1TET O2 11 4.521 3.073 0.025 - 1TET C10 12 4.631 3.018 -0.044 - 1TET C11 13 4.366 2.964 -0.124 - 1TET C12 14 4.242 2.912 -0.143 - 1TET C13 15 4.085 2.964 0.198 - 1TET C14 16 4.063 2.840 0.250 - 1TET C15 17 3.963 2.827 0.352 - 1TET C16 18 3.896 2.942 0.403 - 1TET C17 19 3.925 3.066 0.354 - 1TET C18 20 4.025 3.078 0.256 - 1TET C19 21 3.842 3.181 0.395 - 1TET N1 22 3.788 3.241 0.280 - 1TET C20 23 3.922 3.283 0.470 - 1TET C21 24 4.000 2.736 -0.140 - 1TET C22 25 3.876 2.681 -0.170 - 1TET H1 26 3.682 2.934 -0.051 - 1TET H2 27 3.887 3.033 -0.001 - 1TET H3 28 4.337 3.058 0.196 - 1TET H4 29 4.655 3.066 -0.138 - 1TET H5 30 4.617 2.914 -0.076 - 1TET H6 31 4.720 3.014 0.020 - 1TET H7 32 4.442 2.969 -0.202 - 1TET H8 33 4.226 2.863 -0.237 - 1TET H9 34 4.101 2.748 0.209 - 1TET H10 35 3.935 2.728 0.387 - 1TET H11 36 3.815 2.930 0.474 - 1TET H12 37 4.043 3.179 0.220 - 1TET H13 38 3.751 3.143 0.443 - 1TET H14 39 3.815 3.336 0.250 - 1TET H15 40 3.959 3.244 0.565 - 1TET H16 41 3.858 3.370 0.486 - 1TET H17 42 4.005 3.318 0.408 - 1TET H18 43 4.083 2.667 -0.155 - 1TET H19 44 3.876 2.588 -0.225 - 2TET C23 45 3.692 3.177 0.195 - 2TET O3 46 3.637 3.076 0.232 - 2TET C24 47 3.670 3.229 0.057 - 2TET C25 48 3.751 3.332 0.005 - 2TET C26 49 3.715 3.401 -0.109 - 2TET C27 50 3.605 3.357 -0.182 - 2TET C28 51 3.573 3.411 -0.316 - 2TET C29 52 3.661 3.417 -0.425 - 2TET C30 53 3.621 3.489 -0.538 - 2TET C31 54 3.495 3.539 -0.559 - 2TET O4 55 3.453 3.613 -0.663 - 2TET C32 56 3.531 3.618 -0.791 - 2TET C33 57 3.403 3.520 -0.455 - 2TET C34 58 3.443 3.464 -0.335 - 2TET C35 59 3.800 3.371 -0.419 - 2TET C36 60 3.826 3.246 -0.366 - 2TET C37 61 3.950 3.194 -0.364 - 2TET C38 62 4.065 3.270 -0.412 - 2TET C39 63 4.037 3.393 -0.477 - 2TET C40 64 3.908 3.443 -0.474 - 2TET C41 65 4.155 3.475 -0.532 - 2TET N2 66 4.175 3.589 -0.443 - 2TET C42 67 4.127 3.526 -0.671 - 2TET C43 68 3.524 3.250 -0.132 - 2TET C44 69 3.558 3.187 -0.016 - 2TET H20 70 3.834 3.377 0.058 - 2TET H21 71 3.772 3.482 -0.154 - 2TET H22 72 3.694 3.503 -0.617 - 2TET H23 73 3.489 3.704 -0.846 - 2TET H24 74 3.502 3.534 -0.855 - 2TET H25 75 3.640 3.618 -0.783 - 2TET H26 76 3.307 3.567 -0.471 - 2TET H27 77 3.365 3.473 -0.260 - 2TET H28 78 3.747 3.179 -0.334 - 2TET H29 79 3.976 3.095 -0.326 - 2TET H30 80 4.164 3.228 -0.393 - 2TET H31 81 3.883 3.532 -0.532 - 2TET H32 82 4.248 3.420 -0.540 - 2TET H33 83 4.097 3.631 -0.393 - 2TET H34 84 4.216 3.553 -0.729 - 2TET H35 85 4.054 3.606 -0.679 - 2TET H36 86 4.080 3.444 -0.726 - 2TET H37 87 3.435 3.215 -0.183 - 2TET H38 88 3.493 3.109 0.018 - 3TET C45 89 4.302 3.637 -0.407 - 3TET O5 90 4.394 3.603 -0.473 - 3TET C46 91 4.317 3.747 -0.306 - 3TET C47 92 4.210 3.773 -0.223 - 3TET C48 93 4.208 3.875 -0.131 - 3TET C49 94 4.321 3.952 -0.115 - 3TET C50 95 4.328 4.055 -0.008 - 3TET C51 96 4.312 4.028 0.131 - 3TET C52 97 4.305 4.138 0.222 - 3TET C53 98 4.330 4.263 0.177 - 3TET O6 99 4.316 4.366 0.267 - 3TET C54 100 4.314 4.507 0.232 - 3TET C55 101 4.362 4.285 0.043 - 3TET C56 102 4.356 4.180 -0.050 - 3TET C57 103 4.296 3.895 0.190 - 3TET C58 104 4.399 3.801 0.170 - 3TET C59 105 4.392 3.679 0.234 - 3TET C60 106 4.275 3.644 0.300 - 3TET C61 107 4.172 3.734 0.312 - 3TET C62 108 4.191 3.859 0.266 - 3TET C63 109 4.046 3.700 0.402 - 3TET N3 110 3.930 3.747 0.325 - 3TET C64 111 4.043 3.766 0.536 - 3TET C65 112 4.437 3.917 -0.191 - 3TET C66 113 4.433 3.814 -0.287 - 3TET H39 114 4.119 3.715 -0.235 - 3TET H40 115 4.122 3.894 -0.067 - 3TET H41 116 4.276 4.135 0.326 - 3TET H42 117 4.333 4.570 0.320 - 3TET H43 118 4.218 4.526 0.183 - 3TET H44 119 4.392 4.526 0.158 - 3TET H45 120 4.385 4.381 -0.002 - 3TET H46 121 4.374 4.217 -0.150 - 3TET H47 122 4.491 3.831 0.122 - 3TET H48 123 4.474 3.608 0.223 - 3TET H49 124 4.261 3.547 0.346 - 3TET H50 125 4.115 3.936 0.276 - 3TET H51 126 4.034 3.593 0.418 - 3TET H52 127 3.905 3.846 0.322 - 3TET H53 128 3.944 3.772 0.584 - 3TET H54 129 4.085 3.866 0.527 - 3TET H55 130 4.103 3.712 0.612 - 3TET H56 131 4.525 3.977 -0.168 - 3TET H57 132 4.521 3.800 -0.348 - 4TET C67 133 3.858 3.667 0.241 - 4TET O7 134 3.871 3.546 0.241 - 4TET C68 135 3.774 3.735 0.139 - 4TET C69 136 3.660 3.673 0.080 - 4TET C70 137 3.586 3.734 -0.023 - 4TET C71 138 3.631 3.853 -0.084 - 4TET C72 139 3.558 3.918 -0.197 - 4TET C73 140 3.526 4.059 -0.202 - 4TET C74 141 3.470 4.106 -0.324 - 4TET C75 142 3.446 4.027 -0.434 - 4TET O8 143 3.406 4.089 -0.550 - 4TET C76 144 3.391 4.012 -0.666 - 4TET C77 145 3.463 3.892 -0.416 - 4TET C78 146 3.525 3.838 -0.302 - 4TET C79 147 3.542 4.154 -0.088 - 4TET C80 148 3.576 4.289 -0.105 - 4TET C81 149 3.587 4.375 0.008 - 4TET C82 150 3.569 4.328 0.137 - 4TET C83 151 3.540 4.189 0.160 - 4TET C84 152 3.530 4.110 0.044 - 4TET C85 153 3.526 4.139 0.302 - 4TET N4 154 3.640 4.052 0.334 - 4TET C86 155 3.390 4.077 0.320 - 4TET C87 156 3.742 3.911 -0.023 - 4TET C88 157 3.814 3.849 0.077 - 4TET H58 158 3.626 3.576 0.116 - 4TET H59 159 3.496 3.688 -0.061 - 4TET H60 160 3.441 4.211 -0.327 - 4TET H61 161 3.352 4.077 -0.746 - 4TET H62 162 3.317 3.934 -0.656 - 4TET H63 163 3.488 3.973 -0.697 - 4TET H64 164 3.440 3.820 -0.494 - 4TET H65 165 3.537 3.730 -0.301 - 4TET H66 166 3.587 4.339 -0.202 - 4TET H67 167 3.612 4.480 0.001 - 4TET H68 168 3.583 4.395 0.221 - 4TET H69 169 3.512 4.006 0.072 - 4TET H70 170 3.535 4.223 0.371 - 4TET H71 171 3.646 3.971 0.272 - 4TET H72 172 3.314 4.151 0.292 - 4TET H73 173 3.374 4.050 0.425 - 4TET H74 174 3.379 3.987 0.260 - 4TET H75 175 3.776 4.008 -0.058 - 4TET H76 176 3.896 3.900 0.128 - 5CAP C89 177 3.406 2.731 -0.246 - 5CAP O9 178 3.524 2.777 -0.179 - 5CAP H77 179 3.329 2.706 -0.172 - 5CAP H78 180 3.430 2.641 -0.303 - 5CAP H79 181 3.381 2.809 -0.318 - 6CAP C90 182 3.982 4.233 0.538 - 6CAP C91 183 3.895 4.295 0.428 - 6CAP C92 184 3.968 4.294 0.294 - 6CAP C93 185 3.872 4.445 0.457 - 6CAP O10 186 3.765 4.233 0.410 - 6CAP C94 187 3.763 4.107 0.371 - 6CAP O11 188 3.857 4.026 0.369 - 6CAP H80 189 4.062 4.300 0.572 - 6CAP H81 190 4.035 4.146 0.496 - 6CAP H82 191 3.929 4.207 0.631 - 6CAP H83 192 3.906 4.334 0.214 - 6CAP H84 193 4.010 4.196 0.267 - 6CAP H85 194 4.055 4.359 0.296 - 6CAP H86 195 3.828 4.453 0.557 - 6CAP H87 196 3.968 4.497 0.451 - 6CAP H88 197 3.806 4.498 0.388 - 4.37138 4.37138 4.37138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/medoid_-1.gro b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/medoid_-1.gro deleted file mode 100644 index 75ae79ee..00000000 --- a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/medoid_-1.gro +++ /dev/null @@ -1,200 +0,0 @@ -Generated with MDTraj, t= 261600.0 - 197 - 1TET C1 1 0.614 0.813 1.898 - 1TET O1 2 0.677 0.812 2.003 - 1TET C2 3 0.584 0.686 1.832 - 1TET C3 4 0.492 0.677 1.728 - 1TET C4 5 0.474 0.558 1.656 - 1TET C5 6 0.544 0.442 1.696 - 1TET C6 7 0.535 0.319 1.620 - 1TET C7 8 0.402 0.264 1.587 - 1TET C8 9 0.398 0.155 1.503 - 1TET C9 10 0.513 0.089 1.459 - 1TET O2 11 0.503 -0.022 1.381 - 1TET C10 12 0.592 -0.136 1.394 - 1TET C11 13 0.639 0.140 1.501 - 1TET C12 14 0.647 0.255 1.578 - 1TET C13 15 0.273 0.312 1.636 - 1TET C14 16 0.164 0.326 1.545 - 1TET C15 17 0.045 0.375 1.585 - 1TET C16 18 0.025 0.408 1.722 - 1TET C17 19 0.131 0.396 1.816 - 1TET C18 20 0.257 0.350 1.769 - 1TET C19 21 0.108 0.445 1.960 - 1TET N1 22 0.188 0.565 1.982 - 1TET C20 23 0.142 0.328 2.048 - 1TET C21 24 0.633 0.436 1.805 - 1TET C22 25 0.655 0.562 1.871 - 1TET H1 26 0.434 0.765 1.703 - 1TET H2 27 0.404 0.549 1.574 - 1TET H3 28 0.302 0.112 1.477 - 1TET H4 29 0.695 -0.099 1.396 - 1TET H5 30 0.581 -0.210 1.314 - 1TET H6 31 0.567 -0.186 1.488 - 1TET H7 32 0.726 0.088 1.462 - 1TET H8 33 0.743 0.289 1.615 - 1TET H9 34 0.181 0.305 1.440 - 1TET H10 35 -0.031 0.383 1.508 - 1TET H11 36 -0.070 0.452 1.753 - 1TET H12 37 0.345 0.347 1.832 - 1TET H13 38 0.003 0.470 1.973 - 1TET H14 39 0.259 0.594 1.915 - 1TET H15 40 0.100 0.237 2.003 - 1TET H16 41 0.084 0.333 2.141 - 1TET H17 42 0.250 0.319 2.060 - 1TET H18 43 0.683 0.350 1.848 - 1TET H19 44 0.732 0.560 1.948 - 2TET C23 45 0.164 0.641 2.098 - 2TET O3 46 0.085 0.608 2.186 - 2TET C24 47 0.230 0.775 2.116 - 2TET C25 48 0.242 0.827 2.242 - 2TET C26 49 0.301 0.950 2.262 - 2TET C27 50 0.343 1.029 2.157 - 2TET C28 51 0.406 1.166 2.178 - 2TET C29 52 0.516 1.194 2.271 - 2TET C30 53 0.567 1.323 2.287 - 2TET C31 54 0.518 1.426 2.204 - 2TET O4 55 0.581 1.547 2.221 - 2TET C32 56 0.533 1.655 2.142 - 2TET C33 57 0.415 1.404 2.109 - 2TET C34 58 0.366 1.277 2.095 - 2TET C35 59 0.574 1.089 2.363 - 2TET C36 60 0.599 1.110 2.501 - 2TET C37 61 0.651 1.017 2.585 - 2TET C38 62 0.682 0.894 2.527 - 2TET C39 63 0.658 0.862 2.392 - 2TET C40 64 0.604 0.963 2.315 - 2TET C41 65 0.691 0.725 2.338 - 2TET N2 66 0.807 0.738 2.246 - 2TET C42 67 0.569 0.664 2.258 - 2TET C43 68 0.317 0.985 2.027 - 2TET C44 69 0.270 0.855 2.009 - 2TET H20 70 0.214 0.781 2.336 - 2TET H21 71 0.305 0.987 2.364 - 2TET H22 72 0.652 1.346 2.350 - 2TET H23 73 0.552 1.635 2.036 - 2TET H24 74 0.595 1.741 2.170 - 2TET H25 75 0.432 1.691 2.165 - 2TET H26 76 0.380 1.482 2.042 - 2TET H27 77 0.293 1.260 2.017 - 2TET H28 78 0.574 1.205 2.545 - 2TET H29 79 0.674 1.029 2.691 - 2TET H30 80 0.732 0.819 2.586 - 2TET H31 81 0.589 0.948 2.208 - 2TET H32 82 0.716 0.655 2.418 - 2TET H33 83 0.795 0.777 2.152 - 2TET H34 84 0.517 0.730 2.188 - 2TET H35 85 0.496 0.626 2.330 - 2TET H36 86 0.603 0.578 2.200 - 2TET H37 87 0.343 1.044 1.940 - 2TET H38 88 0.244 0.819 1.910 - 3TET C45 89 0.936 0.681 2.260 - 3TET O5 90 0.951 0.614 2.364 - 3TET C46 91 1.052 0.721 2.179 - 3TET C47 92 1.162 0.638 2.161 - 3TET C48 93 1.264 0.671 2.069 - 3TET C49 94 1.265 0.795 2.003 - 3TET C50 95 1.377 0.830 1.907 - 3TET C51 96 1.517 0.800 1.930 - 3TET C52 97 1.608 0.851 1.836 - 3TET C53 98 1.568 0.920 1.721 - 3TET O6 99 1.649 0.977 1.626 - 3TET C54 100 1.786 0.935 1.630 - 3TET C55 101 1.434 0.935 1.693 - 3TET C56 102 1.335 0.897 1.786 - 3TET C57 103 1.561 0.718 2.048 - 3TET C58 104 1.624 0.594 2.031 - 3TET C59 105 1.671 0.518 2.139 - 3TET C60 106 1.657 0.568 2.267 - 3TET C61 107 1.595 0.695 2.290 - 3TET C62 108 1.549 0.769 2.179 - 3TET C63 109 1.571 0.751 2.427 - 3TET N3 110 1.681 0.722 2.518 - 3TET C64 111 1.447 0.690 2.495 - 3TET C65 112 1.166 0.886 2.038 - 3TET C66 113 1.055 0.845 2.119 - 3TET H39 114 1.156 0.534 2.190 - 3TET H40 115 1.330 0.590 2.041 - 3TET H41 116 1.714 0.835 1.853 - 3TET H42 117 1.841 0.967 1.719 - 3TET H43 118 1.846 0.969 1.544 - 3TET H44 119 1.786 0.826 1.629 - 3TET H45 120 1.404 0.994 1.607 - 3TET H46 121 1.231 0.924 1.770 - 3TET H47 122 1.642 0.554 1.932 - 3TET H48 123 1.722 0.423 2.124 - 3TET H49 124 1.682 0.505 2.352 - 3TET H50 125 1.498 0.864 2.190 - 3TET H51 126 1.563 0.860 2.417 - 3TET H52 127 1.659 0.677 2.606 - 3TET H53 128 1.430 0.751 2.584 - 3TET H54 129 1.471 0.588 2.527 - 3TET H55 130 1.364 0.688 2.424 - 3TET H56 131 1.161 0.985 1.993 - 3TET H57 132 0.962 0.901 2.127 - 4TET C67 133 1.796 0.804 2.522 - 4TET O7 134 1.805 0.903 2.448 - 4TET C68 135 1.911 0.755 2.610 - 4TET C69 136 2.009 0.846 2.641 - 4TET C70 137 2.125 0.798 2.708 - 4TET C71 138 2.141 0.665 2.743 - 4TET C72 139 2.264 0.617 2.813 - 4TET C73 140 2.261 0.554 2.944 - 4TET C74 141 2.387 0.523 3.005 - 4TET C75 142 2.511 0.551 2.944 - 4TET O8 143 2.621 0.509 3.012 - 4TET C76 144 2.741 0.491 2.935 - 4TET C77 145 2.509 0.611 2.816 - 4TET C78 146 2.388 0.647 2.757 - 4TET C79 147 2.140 0.526 3.026 - 4TET C80 148 2.122 0.408 3.095 - 4TET C81 149 1.999 0.376 3.154 - 4TET C82 150 1.894 0.470 3.160 - 4TET C83 151 1.915 0.599 3.103 - 4TET C84 152 2.034 0.619 3.028 - 4TET C85 153 1.804 0.699 3.101 - 4TET N4 154 1.761 0.702 2.967 - 4TET C86 155 1.848 0.834 3.150 - 4TET C87 156 2.038 0.576 2.718 - 4TET C88 157 1.925 0.620 2.647 - 4TET H58 158 2.002 0.953 2.622 - 4TET H59 159 2.197 0.874 2.735 - 4TET H60 160 2.378 0.482 3.105 - 4TET H61 161 2.787 0.583 2.898 - 4TET H62 162 2.724 0.421 2.853 - 4TET H63 163 2.823 0.451 2.994 - 4TET H64 164 2.601 0.624 2.759 - 4TET H65 165 2.394 0.696 2.661 - 4TET H66 166 2.202 0.336 3.080 - 4TET H67 167 1.982 0.273 3.183 - 4TET H68 168 1.796 0.439 3.196 - 4TET H69 169 2.046 0.713 2.976 - 4TET H70 170 1.722 0.662 3.163 - 4TET H71 171 1.824 0.745 2.900 - 4TET H72 172 1.772 0.908 3.124 - 4TET H73 173 1.942 0.867 3.107 - 4TET H74 174 1.860 0.838 3.259 - 4TET H75 175 2.047 0.469 2.733 - 4TET H76 176 1.845 0.549 2.630 - 5CAP C89 177 0.636 1.053 1.860 - 5CAP O9 178 0.578 0.927 1.826 - 5CAP H77 179 0.744 1.045 1.845 - 5CAP H78 180 0.623 1.074 1.967 - 5CAP H79 181 0.592 1.143 1.815 - 6CAP C90 182 1.348 0.632 2.908 - 6CAP C91 183 1.446 0.519 2.948 - 6CAP C92 184 1.457 0.418 2.829 - 6CAP C93 185 1.390 0.448 3.073 - 6CAP O10 186 1.575 0.560 2.991 - 6CAP C94 187 1.655 0.632 2.910 - 6CAP O11 188 1.638 0.646 2.791 - 6CAP H80 189 1.369 0.673 2.809 - 6CAP H81 190 1.370 0.706 2.985 - 6CAP H82 191 1.240 0.614 2.899 - 6CAP H83 192 1.521 0.337 2.864 - 6CAP H84 193 1.497 0.461 2.736 - 6CAP H85 194 1.356 0.378 2.818 - 6CAP H86 195 1.284 0.423 3.058 - 6CAP H87 196 1.449 0.358 3.093 - 6CAP H88 197 1.390 0.514 3.160 - 4.33624 4.33624 4.33624 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/medoid_0.gro b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/medoid_0.gro deleted file mode 100644 index 358a50e0..00000000 --- a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/medoid_0.gro +++ /dev/null @@ -1,200 +0,0 @@ -Generated with MDTraj, t= 265200.0 - 197 - 1TET C1 1 0.088 2.452 1.805 - 1TET O1 2 0.160 2.439 1.904 - 1TET C2 3 0.066 2.334 1.722 - 1TET C3 4 0.014 2.343 1.590 - 1TET C4 5 -0.011 2.240 1.505 - 1TET C5 6 0.004 2.110 1.556 - 1TET C6 7 -0.018 1.992 1.471 - 1TET C7 8 0.059 1.873 1.470 - 1TET C8 9 0.019 1.770 1.387 - 1TET C9 10 -0.098 1.770 1.310 - 1TET O2 11 -0.119 1.658 1.230 - 1TET C10 12 -0.188 1.679 1.110 - 1TET C11 13 -0.181 1.883 1.324 - 1TET C12 14 -0.138 1.989 1.395 - 1TET C13 15 0.187 1.859 1.545 - 1TET C14 16 0.216 1.749 1.620 - 1TET C15 17 0.333 1.742 1.690 - 1TET C16 18 0.424 1.851 1.683 - 1TET C17 19 0.403 1.960 1.596 - 1TET C18 20 0.283 1.965 1.527 - 1TET C19 21 0.517 2.065 1.583 - 1TET N1 22 0.466 2.199 1.559 - 1TET C20 23 0.603 2.026 1.463 - 1TET C21 24 0.059 2.096 1.683 - 1TET C22 25 0.084 2.202 1.768 - 1TET H1 26 -0.009 2.442 1.551 - 1TET H2 27 -0.055 2.259 1.408 - 1TET H3 28 0.087 1.687 1.374 - 1TET H4 29 -0.162 1.605 1.033 - 1TET H5 30 -0.172 1.780 1.071 - 1TET H6 31 -0.297 1.678 1.121 - 1TET H7 32 -0.281 1.885 1.280 - 1TET H8 33 -0.210 2.071 1.399 - 1TET H9 34 0.147 1.665 1.630 - 1TET H10 35 0.349 1.651 1.747 - 1TET H11 36 0.517 1.848 1.738 - 1TET H12 37 0.257 2.049 1.464 - 1TET H13 38 0.570 2.049 1.677 - 1TET H14 39 0.391 2.211 1.491 - 1TET H15 40 0.678 2.103 1.441 - 1TET H16 41 0.545 2.011 1.371 - 1TET H17 42 0.656 1.932 1.481 - 1TET H18 43 0.069 1.994 1.718 - 1TET H19 44 0.132 2.180 1.863 - 2TET C23 45 0.532 2.316 1.601 - 2TET O3 46 0.632 2.302 1.668 - 2TET C24 47 0.471 2.450 1.580 - 2TET C25 48 0.334 2.471 1.560 - 2TET C26 49 0.284 2.600 1.527 - 2TET C27 50 0.365 2.716 1.541 - 2TET C28 51 0.303 2.847 1.524 - 2TET C29 52 0.338 2.964 1.596 - 2TET C30 53 0.285 3.090 1.550 - 2TET C31 54 0.209 3.105 1.434 - 2TET O4 55 0.162 3.226 1.402 - 2TET C32 56 0.219 3.276 1.278 - 2TET C33 57 0.169 2.988 1.366 - 2TET C34 58 0.220 2.866 1.409 - 2TET C35 59 0.415 2.958 1.719 - 2TET C36 60 0.511 3.054 1.732 - 2TET C37 61 0.593 3.063 1.842 - 2TET C38 62 0.578 2.967 1.946 - 2TET C39 63 0.481 2.870 1.944 - 2TET C40 64 0.401 2.866 1.824 - 2TET C41 65 0.455 2.780 2.061 - 2TET N2 66 0.454 2.636 2.025 - 2TET C42 67 0.325 2.799 2.134 - 2TET C43 68 0.503 2.691 1.567 - 2TET C44 69 0.556 2.560 1.589 - 2TET H20 70 0.269 2.385 1.554 - 2TET H21 71 0.178 2.606 1.507 - 2TET H22 72 0.310 3.180 1.605 - 2TET H23 73 0.249 3.382 1.279 - 2TET H24 74 0.156 3.259 1.190 - 2TET H25 75 0.316 3.232 1.251 - 2TET H26 76 0.100 2.997 1.283 - 2TET H27 77 0.205 2.783 1.341 - 2TET H28 78 0.526 3.127 1.653 - 2TET H29 79 0.667 3.140 1.860 - 2TET H30 80 0.641 2.974 2.034 - 2TET H31 81 0.329 2.785 1.828 - 2TET H32 82 0.535 2.798 2.133 - 2TET H33 83 0.383 2.585 1.973 - 2TET H34 84 0.302 2.906 2.128 - 2TET H35 85 0.329 2.765 2.238 - 2TET H36 86 0.240 2.746 2.089 - 2TET H37 87 0.574 2.774 1.567 - 2TET H38 88 0.662 2.550 1.610 - 3TET C45 89 0.549 2.550 2.076 - 3TET O5 90 0.639 2.590 2.150 - 3TET C46 91 0.532 2.402 2.058 - 3TET C47 92 0.462 2.355 1.947 - 3TET C48 93 0.428 2.216 1.935 - 3TET C49 94 0.459 2.126 2.037 - 3TET C50 95 0.419 1.983 2.029 - 3TET C51 96 0.514 1.877 2.033 - 3TET C52 97 0.463 1.749 2.051 - 3TET C53 98 0.329 1.720 2.040 - 3TET O6 99 0.297 1.588 2.058 - 3TET C54 100 0.164 1.540 2.012 - 3TET C55 101 0.236 1.822 2.025 - 3TET C56 102 0.282 1.956 2.028 - 3TET C57 103 0.663 1.891 2.043 - 3TET C58 104 0.741 1.816 2.139 - 3TET C59 105 0.877 1.833 2.139 - 3TET C60 106 0.942 1.913 2.047 - 3TET C61 107 0.869 1.984 1.947 - 3TET C62 108 0.726 1.974 1.948 - 3TET C63 109 0.940 2.074 1.849 - 3TET N3 110 0.904 2.212 1.870 - 3TET C64 111 0.908 2.036 1.705 - 3TET C65 112 0.526 2.170 2.144 - 3TET C66 113 0.573 2.310 2.155 - 3TET H39 114 0.433 2.424 1.868 - 3TET H40 115 0.366 2.184 1.852 - 3TET H41 116 0.527 1.664 2.069 - 3TET H42 117 0.133 1.602 1.927 - 3TET H43 118 0.092 1.548 2.094 - 3TET H44 119 0.172 1.436 1.980 - 3TET H45 120 0.130 1.802 2.022 - 3TET H46 121 0.212 2.038 2.034 - 3TET H47 122 0.698 1.752 2.216 - 3TET H48 123 0.944 1.787 2.212 - 3TET H49 124 1.051 1.919 2.046 - 3TET H50 125 0.675 2.031 1.871 - 3TET H51 126 1.048 2.065 1.860 - 3TET H52 127 0.814 2.240 1.832 - 3TET H53 128 0.982 2.092 1.646 - 3TET H54 129 0.805 2.061 1.679 - 3TET H55 130 0.936 1.931 1.693 - 3TET H56 131 0.542 2.104 2.229 - 3TET H57 132 0.625 2.346 2.243 - 4TET C67 133 0.989 2.314 1.926 - 4TET O7 134 1.097 2.273 1.972 - 4TET C68 135 0.963 2.458 1.908 - 4TET C69 136 0.839 2.507 1.867 - 4TET C70 137 0.829 2.643 1.844 - 4TET C71 138 0.938 2.728 1.851 - 4TET C72 139 0.928 2.872 1.814 - 4TET C73 140 0.967 2.977 1.906 - 4TET C74 141 0.960 3.109 1.856 - 4TET C75 142 0.921 3.140 1.726 - 4TET O8 143 0.922 3.266 1.676 - 4TET C76 144 0.924 3.381 1.763 - 4TET C77 145 0.882 3.035 1.642 - 4TET C78 146 0.890 2.900 1.685 - 4TET C79 147 1.011 2.952 2.045 - 4TET C80 148 1.124 3.009 2.098 - 4TET C81 149 1.167 2.983 2.228 - 4TET C82 150 1.086 2.911 2.318 - 4TET C83 151 0.967 2.850 2.268 - 4TET C84 152 0.937 2.868 2.128 - 4TET C85 153 0.884 2.767 2.362 - 4TET N4 154 0.874 2.625 2.318 - 4TET C86 155 0.740 2.824 2.373 - 4TET C87 156 1.058 2.683 1.891 - 4TET C88 157 1.070 2.544 1.927 - 4TET H58 158 0.755 2.440 1.852 - 4TET H59 159 0.732 2.682 1.817 - 4TET H60 160 0.994 3.190 1.920 - 4TET H61 161 0.886 3.462 1.701 - 4TET H62 162 1.027 3.398 1.795 - 4TET H63 163 0.854 3.372 1.847 - 4TET H64 164 0.847 3.059 1.542 - 4TET H65 165 0.857 2.818 1.622 - 4TET H66 166 1.186 3.070 2.034 - 4TET H67 167 1.258 3.021 2.274 - 4TET H68 168 1.110 2.906 2.424 - 4TET H69 169 0.849 2.815 2.092 - 4TET H70 170 0.920 2.767 2.465 - 4TET H71 171 0.798 2.601 2.256 - 4TET H72 172 0.695 2.792 2.468 - 4TET H73 173 0.681 2.792 2.287 - 4TET H74 174 0.734 2.932 2.364 - 4TET H75 175 1.144 2.748 1.898 - 4TET H76 176 1.169 2.510 1.955 - 5CAP C89 177 0.014 2.674 1.848 - 5CAP O9 178 0.013 2.560 1.763 - 5CAP H77 179 0.086 2.681 1.930 - 5CAP H78 180 -0.088 2.685 1.885 - 5CAP H79 181 0.034 2.762 1.784 - 6CAP C90 182 1.090 2.277 2.336 - 6CAP C91 183 0.951 2.275 2.393 - 6CAP C92 184 0.956 2.244 2.550 - 6CAP C93 185 0.869 2.162 2.319 - 6CAP O10 186 0.881 2.396 2.361 - 6CAP C94 187 0.932 2.518 2.384 - 6CAP O11 188 1.029 2.543 2.456 - 6CAP H80 189 1.086 2.295 2.228 - 6CAP H81 190 1.135 2.177 2.342 - 6CAP H82 191 1.163 2.347 2.378 - 6CAP H83 192 1.006 2.147 2.561 - 6CAP H84 193 0.856 2.236 2.594 - 6CAP H85 194 1.005 2.326 2.604 - 6CAP H86 195 0.866 2.183 2.211 - 6CAP H87 196 0.918 2.067 2.339 - 6CAP H88 197 0.764 2.161 2.350 - 4.32148 4.32148 4.32148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/medoid_1.gro b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/medoid_1.gro deleted file mode 100644 index 42a68601..00000000 --- a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/medoid_1.gro +++ /dev/null @@ -1,200 +0,0 @@ -Generated with MDTraj, t= 290800.0 - 197 - 1TET C1 1 3.746 2.030 0.927 - 1TET O1 2 3.711 1.987 0.821 - 1TET C2 3 3.677 1.989 1.052 - 1TET C3 4 3.699 2.052 1.180 - 1TET C4 5 3.622 2.020 1.289 - 1TET C5 6 3.532 1.908 1.277 - 1TET C6 7 3.454 1.865 1.402 - 1TET C7 8 3.510 1.841 1.530 - 1TET C8 9 3.430 1.814 1.640 - 1TET C9 10 3.291 1.797 1.627 - 1TET O2 11 3.221 1.753 1.733 - 1TET C10 12 3.078 1.769 1.734 - 1TET C11 13 3.233 1.822 1.501 - 1TET C12 14 3.315 1.851 1.387 - 1TET C13 15 3.660 1.843 1.546 - 1TET C14 16 3.718 1.925 1.644 - 1TET C15 17 3.851 1.910 1.674 - 1TET C16 18 3.932 1.827 1.603 - 1TET C17 19 3.881 1.756 1.495 - 1TET C18 20 3.746 1.762 1.462 - 1TET C19 21 3.977 1.667 1.420 - 1TET N1 22 3.972 1.684 1.276 - 1TET C20 23 3.937 1.521 1.454 - 1TET C21 24 3.503 1.855 1.150 - 1TET C22 25 3.573 1.897 1.043 - 1TET H1 26 3.769 2.134 1.187 - 1TET H2 27 3.642 2.067 1.385 - 1TET H3 28 3.465 1.802 1.742 - 1TET H4 29 3.031 1.753 1.831 - 1TET H5 30 3.029 1.695 1.669 - 1TET H6 31 3.043 1.864 1.693 - 1TET H7 32 3.126 1.806 1.488 - 1TET H8 33 3.265 1.864 1.292 - 1TET H9 34 3.659 1.998 1.699 - 1TET H10 35 3.889 1.968 1.757 - 1TET H11 36 4.037 1.824 1.632 - 1TET H12 37 3.704 1.703 1.381 - 1TET H13 38 4.077 1.683 1.461 - 1TET H14 39 3.927 1.616 1.214 - 1TET H15 40 4.006 1.454 1.402 - 1TET H16 41 3.837 1.497 1.415 - 1TET H17 42 3.937 1.507 1.562 - 1TET H18 43 3.421 1.786 1.138 - 1TET H19 44 3.543 1.858 0.946 - 2TET C23 45 4.061 1.761 1.204 - 2TET O3 46 4.141 1.834 1.264 - 2TET C24 47 4.063 1.741 1.058 - 2TET C25 48 4.180 1.748 0.984 - 2TET C26 49 4.180 1.740 0.844 - 2TET C27 50 4.053 1.717 0.781 - 2TET C28 51 4.048 1.712 0.635 - 2TET C29 52 4.008 1.596 0.561 - 2TET C30 53 4.018 1.601 0.417 - 2TET C31 54 4.060 1.719 0.348 - 2TET O4 55 4.063 1.716 0.214 - 2TET C32 56 4.103 1.842 0.138 - 2TET C33 57 4.105 1.829 0.424 - 2TET C34 58 4.095 1.821 0.562 - 2TET C35 59 3.955 1.474 0.621 - 2TET C36 60 3.840 1.420 0.570 - 2TET C37 61 3.794 1.298 0.625 - 2TET C38 62 3.866 1.239 0.732 - 2TET C39 63 3.983 1.294 0.779 - 2TET C40 64 4.032 1.409 0.716 - 2TET C41 65 4.064 1.222 0.883 - 2TET N2 66 4.176 1.295 0.935 - 2TET C42 67 4.125 1.096 0.822 - 2TET C43 68 3.936 1.698 0.857 - 2TET C44 69 3.938 1.720 0.992 - 2TET H20 70 4.274 1.756 1.039 - 2TET H21 71 4.275 1.733 0.792 - 2TET H22 72 3.985 1.519 0.355 - 2TET H23 73 4.206 1.871 0.157 - 2TET H24 74 4.046 1.932 0.165 - 2TET H25 75 4.106 1.822 0.030 - 2TET H26 76 4.138 1.925 0.385 - 2TET H27 77 4.119 1.911 0.618 - 2TET H28 78 3.789 1.475 0.491 - 2TET H29 79 3.699 1.251 0.599 - 2TET H30 80 3.827 1.153 0.785 - 2TET H31 81 4.129 1.451 0.738 - 2TET H32 82 3.994 1.183 0.957 - 2TET H33 83 4.248 1.319 0.867 - 2TET H34 84 4.052 1.024 0.785 - 2TET H35 85 4.191 1.045 0.894 - 2TET H36 86 4.189 1.132 0.741 - 2TET H37 87 3.842 1.678 0.807 - 2TET H38 88 3.846 1.701 1.046 - 3TET C45 89 4.169 1.373 1.049 - 3TET O5 90 4.066 1.364 1.117 - 3TET C46 91 4.279 1.454 1.087 - 3TET C47 92 4.386 1.472 1.005 - 3TET C48 93 4.485 1.562 1.037 - 3TET C49 94 4.488 1.630 1.161 - 3TET C50 95 4.593 1.732 1.184 - 3TET C51 96 4.730 1.716 1.153 - 3TET C52 97 4.819 1.820 1.161 - 3TET C53 98 4.787 1.945 1.206 - 3TET O6 99 4.887 2.038 1.215 - 3TET C54 100 4.894 2.109 1.334 - 3TET C55 101 4.656 1.964 1.244 - 3TET C56 102 4.558 1.860 1.238 - 3TET C57 103 4.786 1.588 1.109 - 3TET C58 104 4.855 1.581 0.986 - 3TET C59 105 4.902 1.461 0.938 - 3TET C60 106 4.882 1.348 1.011 - 3TET C61 107 4.801 1.341 1.126 - 3TET C62 108 4.758 1.468 1.179 - 3TET C63 109 4.773 1.208 1.192 - 3TET N3 110 4.643 1.206 1.256 - 3TET C64 111 4.895 1.195 1.294 - 3TET C65 112 4.386 1.604 1.251 - 3TET C66 113 4.283 1.518 1.215 - 3TET H39 114 4.408 1.412 0.917 - 3TET H40 115 4.564 1.566 0.963 - 3TET H41 116 4.923 1.807 1.134 - 3TET H42 117 4.829 2.197 1.330 - 3TET H43 118 4.995 2.151 1.343 - 3TET H44 119 4.876 2.040 1.417 - 3TET H45 120 4.619 2.057 1.285 - 3TET H46 121 4.454 1.878 1.261 - 3TET H47 122 4.863 1.670 0.924 - 3TET H48 123 4.960 1.449 0.848 - 3TET H49 124 4.916 1.251 0.976 - 3TET H50 125 4.694 1.478 1.266 - 3TET H51 126 4.773 1.118 1.131 - 3TET H52 127 4.642 1.198 1.357 - 3TET H53 128 4.872 1.114 1.363 - 3TET H54 129 4.914 1.294 1.336 - 3TET H55 130 4.990 1.174 1.243 - 3TET H56 131 4.383 1.652 1.349 - 3TET H57 132 4.195 1.510 1.279 - 4TET C67 133 4.526 1.160 1.191 - 4TET O7 134 4.542 1.099 1.088 - 4TET C68 135 4.397 1.157 1.256 - 4TET C69 136 4.374 1.239 1.369 - 4TET C70 137 4.248 1.228 1.429 - 4TET C71 138 4.143 1.142 1.384 - 4TET C72 139 4.011 1.141 1.439 - 4TET C73 140 3.979 1.134 1.578 - 4TET C74 141 3.843 1.153 1.622 - 4TET C75 142 3.738 1.168 1.533 - 4TET O8 143 3.610 1.173 1.593 - 4TET C76 144 3.506 1.146 1.502 - 4TET C77 145 3.766 1.178 1.399 - 4TET C78 146 3.901 1.164 1.354 - 4TET C79 147 4.081 1.115 1.683 - 4TET C80 148 4.083 1.198 1.799 - 4TET C81 149 4.179 1.189 1.892 - 4TET C82 150 4.285 1.101 1.873 - 4TET C83 151 4.280 1.012 1.764 - 4TET C84 152 4.181 1.021 1.666 - 4TET C85 153 4.403 0.912 1.746 - 4TET N4 154 4.477 0.976 1.638 - 4TET C86 155 4.360 0.771 1.695 - 4TET C87 156 4.171 1.068 1.271 - 4TET C88 157 4.291 1.072 1.207 - 4TET H58 158 4.445 1.309 1.412 - 4TET H59 159 4.236 1.294 1.515 - 4TET H60 160 3.813 1.144 1.725 - 4TET H61 161 3.505 1.210 1.414 - 4TET H62 162 3.415 1.154 1.563 - 4TET H63 163 3.515 1.040 1.475 - 4TET H64 164 3.694 1.198 1.320 - 4TET H65 165 3.924 1.201 1.254 - 4TET H66 166 4.003 1.270 1.809 - 4TET H67 167 4.184 1.257 1.977 - 4TET H68 168 4.365 1.110 1.946 - 4TET H69 169 4.180 0.957 1.579 - 4TET H70 170 4.454 0.898 1.841 - 4TET H71 171 4.435 0.976 1.545 - 4TET H72 172 4.290 0.762 1.612 - 4TET H73 173 4.307 0.714 1.772 - 4TET H74 174 4.447 0.708 1.671 - 4TET H75 175 4.093 1.002 1.235 - 4TET H76 176 4.310 1.020 1.114 - 5CAP C89 177 3.920 2.157 0.831 - 5CAP O9 178 3.841 2.123 0.947 - 5CAP H77 179 3.854 2.164 0.745 - 5CAP H78 180 3.997 2.083 0.809 - 5CAP H79 181 3.971 2.253 0.845 - 6CAP C90 182 4.891 1.104 1.718 - 6CAP C91 183 4.760 1.145 1.793 - 6CAP C92 184 4.727 1.290 1.775 - 6CAP C93 185 4.787 1.119 1.947 - 6CAP O10 186 4.647 1.062 1.772 - 6CAP C94 187 4.592 1.052 1.648 - 6CAP O11 188 4.630 1.100 1.542 - 6CAP H80 189 4.976 1.171 1.736 - 6CAP H81 190 4.883 1.105 1.609 - 6CAP H82 191 4.911 1.000 1.746 - 6CAP H83 192 4.654 1.317 1.853 - 6CAP H84 193 4.693 1.319 1.676 - 6CAP H85 194 4.816 1.351 1.794 - 6CAP H86 195 4.692 1.128 2.000 - 6CAP H87 196 4.822 1.019 1.975 - 6CAP H88 197 4.864 1.190 1.979 - 4.33614 4.33614 4.33614 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/medoid_2.gro b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/medoid_2.gro deleted file mode 100644 index 76fab560..00000000 --- a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/clustering_output/medoid_2.gro +++ /dev/null @@ -1,200 +0,0 @@ -Generated with MDTraj, t= 136600.0 - 197 - 1TET C1 1 3.894 1.725 3.594 - 1TET O1 2 4.005 1.675 3.589 - 1TET C2 3 3.815 1.719 3.466 - 1TET C3 4 3.859 1.659 3.346 - 1TET C4 5 3.784 1.673 3.230 - 1TET C5 6 3.661 1.741 3.228 - 1TET C6 7 3.586 1.759 3.106 - 1TET C7 8 3.535 1.881 3.061 - 1TET C8 9 3.465 1.879 2.942 - 1TET C9 10 3.441 1.763 2.870 - 1TET O2 11 3.369 1.767 2.754 - 1TET C10 12 3.343 1.888 2.687 - 1TET C11 13 3.482 1.641 2.917 - 1TET C12 14 3.555 1.637 3.035 - 1TET C13 15 3.560 2.012 3.125 - 1TET C14 16 3.691 2.043 3.156 - 1TET C15 17 3.715 2.170 3.205 - 1TET C16 18 3.610 2.261 3.228 - 1TET C17 19 3.475 2.231 3.191 - 1TET C18 20 3.455 2.100 3.146 - 1TET C19 21 3.355 2.323 3.226 - 1TET N1 22 3.313 2.393 3.109 - 1TET C20 23 3.388 2.425 3.327 - 1TET C21 24 3.621 1.804 3.345 - 1TET C22 25 3.700 1.797 3.462 - 1TET H1 26 3.949 1.598 3.354 - 1TET H2 27 3.828 1.635 3.138 - 1TET H3 28 3.432 1.978 2.911 - 1TET H4 29 3.438 1.940 2.669 - 1TET H5 30 3.277 1.956 2.741 - 1TET H6 31 3.297 1.870 2.589 - 1TET H7 32 3.472 1.549 2.859 - 1TET H8 33 3.583 1.537 3.066 - 1TET H9 34 3.771 1.972 3.138 - 1TET H10 35 3.818 2.199 3.225 - 1TET H11 36 3.642 2.356 3.271 - 1TET H12 37 3.353 2.066 3.132 - 1TET H13 38 3.276 2.256 3.260 - 1TET H14 39 3.379 2.459 3.069 - 1TET H15 40 3.463 2.492 3.284 - 1TET H16 41 3.424 2.378 3.420 - 1TET H17 42 3.303 2.488 3.355 - 1TET H18 43 3.530 1.862 3.360 - 1TET H19 44 3.668 1.852 3.550 - 2TET C23 45 3.185 2.406 3.066 - 2TET O3 46 3.102 2.356 3.142 - 2TET C24 47 3.149 2.472 2.940 - 2TET C25 48 3.248 2.510 2.847 - 2TET C26 49 3.213 2.574 2.726 - 2TET C27 50 3.080 2.606 2.697 - 2TET C28 51 3.040 2.684 2.574 - 2TET C29 52 3.082 2.658 2.436 - 2TET C30 53 3.027 2.732 2.337 - 2TET C31 54 2.944 2.843 2.356 - 2TET O4 55 2.903 2.909 2.243 - 2TET C32 56 2.915 3.052 2.252 - 2TET C33 57 2.915 2.877 2.484 - 2TET C34 58 2.959 2.794 2.592 - 2TET C35 59 3.163 2.540 2.401 - 2TET C36 60 3.137 2.414 2.458 - 2TET C37 61 3.222 2.307 2.423 - 2TET C38 62 3.316 2.326 2.322 - 2TET C39 63 3.334 2.448 2.258 - 2TET C40 64 3.263 2.554 2.306 - 2TET C41 65 3.437 2.471 2.153 - 2TET N2 66 3.547 2.534 2.220 - 2TET C42 67 3.387 2.552 2.030 - 2TET C43 68 2.981 2.551 2.781 - 2TET C44 69 3.014 2.487 2.901 - 2TET H20 70 3.352 2.496 2.874 - 2TET H21 71 3.297 2.602 2.663 - 2TET H22 72 3.045 2.709 2.232 - 2TET H23 73 2.912 3.092 2.150 - 2TET H24 74 3.008 3.076 2.304 - 2TET H25 75 2.838 3.097 2.314 - 2TET H26 76 2.850 2.960 2.510 - 2TET H27 77 2.913 2.820 2.686 - 2TET H28 78 3.059 2.398 2.531 - 2TET H29 79 3.218 2.217 2.482 - 2TET H30 80 3.373 2.238 2.294 - 2TET H31 81 3.291 2.652 2.267 - 2TET H32 82 3.455 2.371 2.113 - 2TET H33 83 3.529 2.609 2.286 - 2TET H34 84 3.473 2.565 1.964 - 2TET H35 85 3.347 2.652 2.052 - 2TET H36 86 3.309 2.494 1.981 - 2TET H37 87 2.877 2.567 2.754 - 2TET H38 88 2.937 2.442 2.961 - 3TET C45 89 3.679 2.497 2.199 - 3TET O5 90 3.705 2.414 2.112 - 3TET C46 91 3.793 2.564 2.270 - 3TET C47 92 3.769 2.644 2.385 - 3TET C48 93 3.874 2.697 2.462 - 3TET C49 94 4.008 2.689 2.426 - 3TET C50 95 4.111 2.736 2.513 - 3TET C51 96 4.120 2.695 2.646 - 3TET C52 97 4.225 2.741 2.725 - 3TET C53 98 4.326 2.827 2.669 - 3TET O6 99 4.435 2.876 2.732 - 3TET C54 100 4.442 2.873 2.875 - 3TET C55 101 4.317 2.870 2.540 - 3TET C56 102 4.215 2.819 2.455 - 3TET C57 103 4.041 2.590 2.708 - 3TET C58 104 4.038 2.468 2.652 - 3TET C59 105 3.962 2.364 2.709 - 3TET C60 106 3.885 2.389 2.824 - 3TET C61 107 3.885 2.517 2.879 - 3TET C62 108 3.966 2.618 2.825 - 3TET C63 109 3.802 2.549 2.997 - 3TET N3 110 3.729 2.670 2.984 - 3TET C64 111 3.888 2.561 3.122 - 3TET C65 112 4.031 2.617 2.301 - 3TET C66 113 3.927 2.548 2.232 - 3TET H39 114 3.671 2.655 2.432 - 3TET H40 115 3.847 2.742 2.557 - 3TET H41 116 4.240 2.697 2.823 - 3TET H42 117 4.508 2.949 2.918 - 3TET H43 118 4.484 2.774 2.896 - 3TET H44 119 4.344 2.877 2.923 - 3TET H45 120 4.396 2.936 2.508 - 3TET H46 121 4.198 2.855 2.354 - 3TET H47 122 4.091 2.447 2.559 - 3TET H48 123 3.966 2.265 2.664 - 3TET H49 124 3.829 2.307 2.868 - 3TET H50 125 3.975 2.720 2.862 - 3TET H51 126 3.735 2.463 3.007 - 3TET H52 127 3.780 2.748 2.942 - 3TET H53 128 3.825 2.581 3.209 - 3TET H54 129 3.959 2.644 3.113 - 3TET H55 130 3.946 2.470 3.144 - 3TET H56 131 4.131 2.588 2.269 - 3TET H57 132 3.954 2.492 2.143 - 4TET C67 133 3.593 2.674 2.993 - 4TET O7 134 3.531 2.585 3.044 - 4TET C68 135 3.517 2.792 2.937 - 4TET C69 136 3.401 2.832 3.003 - 4TET C70 137 3.324 2.931 2.948 - 4TET C71 138 3.365 3.010 2.836 - 4TET C72 139 3.280 3.113 2.781 - 4TET C73 140 3.330 3.246 2.744 - 4TET C74 141 3.251 3.329 2.661 - 4TET C75 142 3.113 3.294 2.635 - 4TET O8 143 3.041 3.387 2.563 - 4TET C76 144 2.912 3.350 2.512 - 4TET C77 145 3.065 3.174 2.691 - 4TET C78 146 3.145 3.089 2.759 - 4TET C79 147 3.464 3.283 2.763 - 4TET C80 148 3.542 3.340 2.662 - 4TET C81 149 3.678 3.369 2.683 - 4TET C82 150 3.731 3.347 2.810 - 4TET C83 151 3.657 3.296 2.913 - 4TET C84 152 3.525 3.268 2.889 - 4TET C85 153 3.721 3.274 3.052 - 4TET N4 154 3.717 3.130 3.081 - 4TET C86 155 3.663 3.355 3.165 - 4TET C87 156 3.483 2.971 2.780 - 4TET C88 157 3.560 2.867 2.830 - 4TET H58 158 3.370 2.782 3.094 - 4TET H59 159 3.231 2.964 2.993 - 4TET H60 160 3.291 3.423 2.626 - 4TET H61 161 2.839 3.383 2.586 - 4TET H62 162 2.909 3.246 2.479 - 4TET H63 163 2.892 3.408 2.422 - 4TET H64 164 2.960 3.148 2.684 - 4TET H65 165 3.105 2.999 2.805 - 4TET H66 166 3.511 3.350 2.558 - 4TET H67 167 3.750 3.408 2.612 - 4TET H68 168 3.836 3.373 2.822 - 4TET H69 169 3.467 3.225 2.970 - 4TET H70 170 3.827 3.298 3.043 - 4TET H71 171 3.643 3.073 3.041 - 4TET H72 172 3.739 3.372 3.241 - 4TET H73 173 3.581 3.311 3.224 - 4TET H74 174 3.633 3.454 3.129 - 4TET H75 175 3.515 3.019 2.687 - 4TET H76 176 3.654 2.848 2.778 - 5CAP C89 177 3.916 1.788 3.818 - 5CAP O9 178 3.839 1.786 3.704 - 5CAP H77 179 4.005 1.851 3.810 - 5CAP H78 180 3.954 1.689 3.846 - 5CAP H79 181 3.866 1.827 3.907 - 6CAP C90 182 4.105 2.952 3.085 - 6CAP C91 183 4.058 3.045 3.198 - 6CAP C92 184 4.169 3.149 3.224 - 6CAP C93 185 4.035 2.956 3.326 - 6CAP O10 186 3.944 3.126 3.164 - 6CAP C94 187 3.830 3.057 3.112 - 6CAP O11 188 3.814 2.935 3.093 - 6CAP H80 189 4.206 2.915 3.107 - 6CAP H81 190 4.115 3.004 2.990 - 6CAP H82 191 4.038 2.866 3.074 - 6CAP H83 192 4.126 3.206 3.307 - 6CAP H84 193 4.186 3.219 3.143 - 6CAP H85 194 4.264 3.105 3.256 - 6CAP H86 195 4.130 2.911 3.358 - 6CAP H87 196 3.991 3.009 3.412 - 6CAP H88 197 3.972 2.869 3.305 - 4.32763 4.32763 4.32763 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/mop_tetramer.build b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/mop_tetramer.build new file mode 100644 index 00000000..f5a06a4e --- /dev/null +++ b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/mop_tetramer.build @@ -0,0 +1,9 @@ +structure_file : mop_tetramer +foldamer_smile : C(=O)c1ccc(c2c(cc(OC)cc2)(c3cccc(c3)[C@@H](N)C))cc1 +upper_connect : 25 +lower_connect : 40 +residue_name : MOP +cap_smiles : {upper : CO, lower : CC(C)(C)OC=O} +foldamer_length : 4 +system : {solvent : TCM, solvent_smile_str : CCl, n_solvent : 634, box_size : 55.4} +ff_method : openff-foldamer \ No newline at end of file diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/remd_parameters.yml b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/remd_parameters.yml new file mode 100644 index 00000000..99c81314 --- /dev/null +++ b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/remd_parameters.yml @@ -0,0 +1,12 @@ +simulation_id : mop_tetramer_bespoke_hmr +n_replicas : 64 +t_range : [250, 450] +mdps : + - berendsen_nvt.mdp + - berendsen_npt.mdp + - production_npt.mdp +sim_id : sim +build_foldamer : mop_tetramer.build +param_method : bespoke +n_simulations : 3 +gromacs_exe : gmx diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/signac_project_document.json b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/signac_project_document.json new file mode 100644 index 00000000..24ec0b2a --- /dev/null +++ b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/signac_project_document.json @@ -0,0 +1 @@ +{"_status": {}} \ No newline at end of file diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/analysis.py b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/analysis.py similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/analysis.py rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/analysis.py diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/berendsen_npt.mdp b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/berendsen_npt.mdp similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/berendsen_npt.mdp rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/berendsen_npt.mdp diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/berendsen_nvt.mdp b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/berendsen_nvt.mdp similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/berendsen_nvt.mdp rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/berendsen_nvt.mdp diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/TCM.pdb b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/TCM.pdb similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/TCM.pdb rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/TCM.pdb diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/build_helix_configuration.ipynb b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/build_helix_configuration.ipynb similarity index 100% rename from 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simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/em.mdp diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/em_solvated_helix.gro b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/em_solvated_helix.gro similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/em_solvated_helix.gro rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/em_solvated_helix.gro diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/em_tetramer.gro b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/em_tetramer.gro similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/em_tetramer.gro rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/em_tetramer.gro diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/em_tetramer_helix.gro b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/em_tetramer_helix.gro similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/em_tetramer_helix.gro rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/em_tetramer_helix.gro diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/em_tetramer_helix.pdb b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/em_tetramer_helix.pdb similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/em_tetramer_helix.pdb rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/em_tetramer_helix.pdb diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/mop_tetramer_mbuild_renum.pdb b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/mop_tetramer_mbuild_renum.pdb similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/mop_tetramer_mbuild_renum.pdb rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/mop_tetramer_mbuild_renum.pdb diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/solvated_tetramer_helix.gro b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/solvated_tetramer_helix.gro similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/build_system/solvated_tetramer_helix.gro rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/build_system/solvated_tetramer_helix.gro diff --git 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simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/submit.berendsen_nvt.slurm diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/submit_all.slurm b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/submit_all.slurm similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/submit_all.slurm rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/submit_all.slurm diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/submit_remd.continue.slurm b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/submit_remd.continue.slurm similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/submit_remd.continue.slurm rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/submit_remd.continue.slurm diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/submit_remd.finish.slurm 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a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/tcm_parsley.itp b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/tcm_parsley.itp similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/tcm_parsley.itp rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/tcm_parsley.itp diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/terphenyl_mop_tetramer.itp b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/terphenyl_mop_tetramer.itp similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/terphenyl_mop_tetramer.itp rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/terphenyl_mop_tetramer.itp diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/terphenyl_mop_tetramer_bespoke.top b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/terphenyl_mop_tetramer_bespoke.top similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/terphenyl_mop_tetramer_bespoke.top rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/terphenyl_mop_tetramer_bespoke.top diff --git a/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/useful_bash_cmds.sh b/simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/useful_bash_cmds.sh similarity index 100% rename from simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0/useful_bash_cmds.sh rename to simulations/terphenyl_mop/tetramer_remd/t_250_450/openff-2.0_old/useful_bash_cmds.sh diff --git a/terphenyl_simulations/assign_parameters.py b/terphenyl_simulations/assign_parameters.py index 0e72b564..857879ac 100644 --- a/terphenyl_simulations/assign_parameters.py +++ b/terphenyl_simulations/assign_parameters.py @@ -142,7 +142,7 @@ def setup_bespoke_fit_executor(self, class FoldamerOFFDefault(OFFMethod): def __init__( - self, mol_file, pdb_file, output_file=None, path="", ff_str="openff-2.0.0" + self, mol_file, pdb_file, output_file=None, path="", ff_str="openff-2.0.0", build_file = None ): if type(mol_file) is not str: print( diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer.mol b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer.mol new file mode 100644 index 00000000..a3353f5a --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer.mol @@ -0,0 +1,410 @@ +mop_tetramer.pdb + OpenBabel09172412013D + +197208 0 0 1 0 0 0 0 0999 V2000 + -3.3270 -5.0450 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3040 -5.3910 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9550 -3.6020 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8570 -3.0460 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5190 -1.6270 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2170 -0.6520 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8890 0.7920 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5060 1.3240 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2870 2.7820 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3730 3.7050 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0230 5.0310 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0260 5.9820 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7190 3.2120 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9680 1.7800 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6350 0.4700 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5940 -0.4160 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7080 -1.2920 -2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9060 -1.2890 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9770 -0.4430 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8440 0.4180 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1080 -0.5890 0.9820 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2710 -1.9500 1.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4300 -0.1790 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2520 -1.2050 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5900 -2.6150 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1950 -3.7290 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6450 -1.3270 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7240 3.1640 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5600 6.9710 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4530 5.8000 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8060 5.9900 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5410 3.8580 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9590 1.4100 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3660 -0.6280 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4870 -2.1990 -2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5330 -2.1740 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7980 0.8380 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9570 0.1170 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2490 -2.6150 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7270 -0.8790 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2440 -0.1400 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3500 0.8160 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7020 -0.5640 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2770 -2.9950 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2190 -2.3680 2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6760 -3.4380 2.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1300 -1.9960 3.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2520 -1.3720 4.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2250 -1.1520 5.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0340 -1.4530 6.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9900 -1.2180 8.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3050 0.1180 8.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3870 0.1970 10.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0540 -0.9220 11.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1040 -0.6690 12.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8740 -1.7500 13.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6720 -2.1910 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6540 -2.3350 9.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5400 1.3400 8.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5520 1.8390 7.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8290 2.9980 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0940 3.7040 6.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1120 3.2290 7.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8320 2.0490 8.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5250 3.8010 7.3140 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.2030 3.7510 6.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4650 5.2750 7.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8660 -1.9700 6.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9050 -2.2060 4.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1190 -1.0410 3.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0890 -0.6730 6.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7140 1.1270 10.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9990 -1.3780 14.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6010 -2.5530 13.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8490 -2.1210 13.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4850 -3.0700 11.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5060 -3.3190 8.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7540 1.1750 6.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3250 3.0510 5.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4280 4.2770 5.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6730 1.5380 8.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1330 3.2860 8.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5720 4.0890 5.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9600 5.9040 7.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4730 5.6790 7.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9240 5.3840 8.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9360 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+177179 1 0 0 0 0 +177180 1 0 0 0 0 +178177 1 0 0 0 0 +181177 1 0 0 0 0 +182183 1 0 0 0 0 +182189 1 0 0 0 0 +182190 1 0 0 0 0 +183184 1 0 0 0 0 +184193 1 0 0 0 0 +184194 1 0 0 0 0 +184192 1 0 0 0 0 +185197 1 0 0 0 0 +185183 1 0 0 0 0 +186187 1 0 0 0 0 +186183 1 0 0 0 0 +187188 2 0 0 0 0 +191182 1 0 0 0 0 +195185 1 0 0 0 0 +196185 1 0 0 0 0 +M END diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer.pdb b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer.pdb new file mode 100644 index 00000000..bb49ef82 --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer.pdb @@ -0,0 +1,200 @@ +CRYST1 31.460 26.425 23.975 90.00 90.00 90.00 P 1 +HETATM 1 C MOP 1 -3.327 -5.045 0.166 0.00 0.00 C +HETATM 2 O MOP 1 -4.304 -5.391 -0.552 0.00 0.00 O +HETATM 3 C MOP 1 -2.955 -3.602 0.122 0.00 0.00 C +HETATM 4 C MOP 1 -1.857 -3.046 0.957 0.00 0.00 C +HETATM 5 C MOP 1 -1.519 -1.627 0.976 0.00 0.00 C +HETATM 6 C MOP 1 -2.217 -0.652 0.119 0.00 0.00 C +HETATM 7 C MOP 1 -1.889 0.792 0.100 0.00 0.00 C +HETATM 8 C MOP 1 -0.506 1.324 -0.167 0.00 0.00 C +HETATM 9 C MOP 1 -0.287 2.782 -0.048 0.00 0.00 C +HETATM 10 C MOP 1 -1.373 3.705 0.189 0.00 0.00 C +HETATM 11 O MOP 1 -1.023 5.031 0.199 0.00 0.00 O +HETATM 12 C MOP 1 -2.026 5.982 0.511 0.00 0.00 C +HETATM 13 C MOP 1 -2.719 3.212 0.372 0.00 0.00 C +HETATM 14 C MOP 1 -2.968 1.780 0.329 0.00 0.00 C +HETATM 15 C MOP 1 0.635 0.470 -0.542 0.00 0.00 C +HETATM 16 C MOP 1 0.594 -0.416 -1.718 0.00 0.00 C +HETATM 17 C MOP 1 1.708 -1.292 -2.048 0.00 0.00 C +HETATM 18 C MOP 1 2.906 -1.289 -1.223 0.00 0.00 C +HETATM 19 C MOP 1 2.977 -0.443 -0.030 0.00 0.00 C +HETATM 20 C MOP 1 1.844 0.418 0.299 0.00 0.00 C +HETATM 21 C MOP 1 4.108 -0.589 0.982 0.00 0.00 C +HETATM 22 N MOP 1 4.271 -1.950 1.514 0.00 0.00 N +HETATM 23 C MOP 1 5.430 -0.179 0.313 0.00 0.00 C +HETATM 24 C MOP 1 -3.252 -1.205 -0.769 0.00 0.00 C +HETATM 25 C MOP 1 -3.590 -2.615 -0.780 0.00 0.00 C +HETATM 26 H MOP 1 -1.195 -3.729 1.478 0.00 0.00 H +HETATM 27 H MOP 1 -0.645 -1.327 1.546 0.00 0.00 H +HETATM 28 H MOP 1 0.724 3.164 -0.139 0.00 0.00 H +HETATM 29 H MOP 1 -1.560 6.971 0.524 0.00 0.00 H +HETATM 30 H MOP 1 -2.453 5.800 1.503 0.00 0.00 H +HETATM 31 H MOP 1 -2.806 5.990 -0.258 0.00 0.00 H +HETATM 32 H MOP 1 -3.541 3.858 0.637 0.00 0.00 H +HETATM 33 H MOP 1 -3.959 1.410 0.563 0.00 0.00 H +HETATM 34 H MOP 1 -0.366 -0.628 -2.175 0.00 0.00 H +HETATM 35 H MOP 1 1.487 -2.199 -2.599 0.00 0.00 H +HETATM 36 H MOP 1 3.533 -2.174 -1.253 0.00 0.00 H +HETATM 37 H MOP 1 1.798 0.838 1.300 0.00 0.00 H +HETATM 38 H MOP 1 3.957 0.117 1.810 0.00 0.00 H +HETATM 39 H MOP 1 4.249 -2.615 0.751 0.00 0.00 H +HETATM 40 H MOP 1 5.727 -0.879 -0.477 0.00 0.00 H +HETATM 41 H MOP 1 6.244 -0.140 1.046 0.00 0.00 H +HETATM 42 H MOP 1 5.350 0.816 -0.142 0.00 0.00 H +HETATM 43 H MOP 1 -3.702 -0.564 -1.514 0.00 0.00 H +HETATM 44 H MOP 1 -4.277 -2.995 -1.527 0.00 0.00 H +HETATM 45 C MOP 2 3.219 -2.368 2.373 0.00 0.00 C +HETATM 46 O MOP 2 2.676 -3.438 2.017 0.00 0.00 O +HETATM 47 C MOP 2 3.130 -1.996 3.791 0.00 0.00 C +HETATM 48 C MOP 2 4.252 -1.372 4.518 0.00 0.00 C +HETATM 49 C MOP 2 4.225 -1.152 5.956 0.00 0.00 C +HETATM 50 C MOP 2 3.034 -1.453 6.767 0.00 0.00 C +HETATM 51 C MOP 2 2.990 -1.218 8.228 0.00 0.00 C +HETATM 52 C MOP 2 3.305 0.118 8.850 0.00 0.00 C +HETATM 53 C MOP 2 3.387 0.197 10.322 0.00 0.00 C +HETATM 54 C MOP 2 3.054 -0.922 11.171 0.00 0.00 C +HETATM 55 O MOP 2 3.104 -0.669 12.519 0.00 0.00 O +HETATM 56 C MOP 2 2.874 -1.750 13.406 0.00 0.00 C +HETATM 57 C MOP 2 2.672 -2.191 10.588 0.00 0.00 C +HETATM 58 C MOP 2 2.654 -2.335 9.141 0.00 0.00 C +HETATM 59 C MOP 2 3.540 1.340 8.058 0.00 0.00 C +HETATM 60 C MOP 2 2.552 1.839 7.084 0.00 0.00 C +HETATM 61 C MOP 2 2.829 2.998 6.249 0.00 0.00 C +HETATM 62 C MOP 2 4.094 3.704 6.377 0.00 0.00 C +HETATM 63 C MOP 2 5.112 3.229 7.317 0.00 0.00 C +HETATM 64 C MOP 2 4.832 2.049 8.133 0.00 0.00 C +HETATM 65 C MOP 2 6.525 3.801 7.314 0.00 0.00 C +HETATM 66 N MOP 2 7.203 3.751 6.010 0.00 0.00 N +HETATM 67 C MOP 2 6.465 5.275 7.752 0.00 0.00 C +HETATM 68 C MOP 2 1.866 -1.970 6.033 0.00 0.00 C +HETATM 69 C MOP 2 1.905 -2.206 4.599 0.00 0.00 C +HETATM 70 H MOP 2 5.119 -1.041 3.957 0.00 0.00 H +HETATM 71 H MOP 2 5.089 -0.673 6.404 0.00 0.00 H +HETATM 72 H MOP 2 3.714 1.127 10.773 0.00 0.00 H +HETATM 73 H MOP 2 2.999 -1.378 14.427 0.00 0.00 H +HETATM 74 H MOP 2 3.601 -2.553 13.251 0.00 0.00 H +HETATM 75 H MOP 2 1.849 -2.121 13.310 0.00 0.00 H +HETATM 76 H MOP 2 2.485 -3.070 11.184 0.00 0.00 H +HETATM 77 H MOP 2 2.506 -3.319 8.710 0.00 0.00 H +HETATM 78 H MOP 2 1.754 1.175 6.772 0.00 0.00 H +HETATM 79 H MOP 2 2.325 3.051 5.289 0.00 0.00 H +HETATM 80 H MOP 2 4.428 4.277 5.518 0.00 0.00 H +HETATM 81 H MOP 2 5.673 1.538 8.591 0.00 0.00 H +HETATM 82 H MOP 2 7.133 3.286 8.069 0.00 0.00 H +HETATM 83 H MOP 2 6.572 4.089 5.293 0.00 0.00 H +HETATM 84 H MOP 2 5.960 5.904 7.010 0.00 0.00 H +HETATM 85 H MOP 2 7.473 5.679 7.900 0.00 0.00 H +HETATM 86 H MOP 2 5.924 5.384 8.700 0.00 0.00 H +HETATM 87 H MOP 2 0.936 -2.141 6.556 0.00 0.00 H +HETATM 88 H MOP 2 1.030 -2.581 4.083 0.00 0.00 H +HETATM 89 C MOP 3 7.543 2.439 5.583 0.00 0.00 C +HETATM 90 O MOP 3 7.086 2.155 4.452 0.00 0.00 O +HETATM 91 C MOP 3 8.747 1.726 6.026 0.00 0.00 C +HETATM 92 C MOP 3 9.839 2.398 6.755 0.00 0.00 C +HETATM 93 C MOP 3 11.103 1.740 7.047 0.00 0.00 C +HETATM 94 C MOP 3 11.336 0.323 6.720 0.00 0.00 C +HETATM 95 C MOP 3 12.607 -0.365 7.043 0.00 0.00 C +HETATM 96 C MOP 3 13.179 -0.405 8.436 0.00 0.00 C +HETATM 97 C MOP 3 14.532 -0.966 8.616 0.00 0.00 C +HETATM 98 C MOP 3 15.254 -1.591 7.533 0.00 0.00 C +HETATM 99 O MOP 3 16.476 -2.117 7.873 0.00 0.00 O +HETATM 100 C MOP 3 17.237 -2.737 6.852 0.00 0.00 C +HETATM 101 C MOP 3 14.677 -1.640 6.206 0.00 0.00 C +HETATM 102 C MOP 3 13.376 -1.035 5.970 0.00 0.00 C +HETATM 103 C MOP 3 12.461 0.109 9.616 0.00 0.00 C +HETATM 104 C MOP 3 11.116 -0.369 9.984 0.00 0.00 C +HETATM 105 C MOP 3 10.389 0.201 11.108 0.00 0.00 C +HETATM 106 C MOP 3 10.985 1.268 11.896 0.00 0.00 C +HETATM 107 C MOP 3 12.306 1.794 11.544 0.00 0.00 C +HETATM 108 C MOP 3 13.024 1.216 10.411 0.00 0.00 C +HETATM 109 C MOP 3 12.860 3.053 12.192 0.00 0.00 C +HETATM 110 N MOP 3 11.992 4.239 12.074 0.00 0.00 N +HETATM 111 C MOP 3 13.079 2.778 13.691 0.00 0.00 C +HETATM 112 C MOP 3 10.210 -0.390 6.096 0.00 0.00 C +HETATM 113 C MOP 3 8.957 0.280 5.784 0.00 0.00 C +HETATM 114 H MOP 3 9.680 3.409 7.113 0.00 0.00 H +HETATM 115 H MOP 3 11.838 2.304 7.610 0.00 0.00 H +HETATM 116 H MOP 3 14.990 -0.910 9.596 0.00 0.00 H +HETATM 117 H MOP 3 18.170 -3.094 7.301 0.00 0.00 H +HETATM 118 H MOP 3 17.497 -2.023 6.065 0.00 0.00 H +HETATM 119 H MOP 3 16.711 -3.605 6.442 0.00 0.00 H +HETATM 120 H MOP 3 15.206 -2.043 5.356 0.00 0.00 H +HETATM 121 H MOP 3 12.989 -0.985 4.958 0.00 0.00 H +HETATM 122 H MOP 3 10.544 -0.921 9.246 0.00 0.00 H +HETATM 123 H MOP 3 9.305 0.154 11.073 0.00 0.00 H +HETATM 124 H MOP 3 10.308 1.922 12.435 0.00 0.00 H +HETATM 125 H MOP 3 13.843 1.786 9.984 0.00 0.00 H +HETATM 126 H MOP 3 13.848 3.278 11.776 0.00 0.00 H +HETATM 127 H MOP 3 11.057 3.990 12.345 0.00 0.00 H +HETATM 128 H MOP 3 12.139 2.639 14.229 0.00 0.00 H +HETATM 129 H MOP 3 13.616 3.611 14.164 0.00 0.00 H +HETATM 130 H MOP 3 13.685 1.875 13.839 0.00 0.00 H +HETATM 131 H MOP 3 10.282 -1.453 5.909 0.00 0.00 H +HETATM 132 H MOP 3 8.142 -0.272 5.327 0.00 0.00 H +HETATM 133 C MOP 4 11.849 4.735 10.746 0.00 0.00 C +HETATM 134 O MOP 4 10.650 4.838 10.396 0.00 0.00 O +HETATM 135 C MOP 4 12.810 5.632 10.102 0.00 0.00 C +HETATM 136 C MOP 4 13.911 6.243 10.861 0.00 0.00 C +HETATM 137 C MOP 4 14.864 7.141 10.249 0.00 0.00 C +HETATM 138 C MOP 4 14.715 7.660 8.885 0.00 0.00 C +HETATM 139 C MOP 4 15.631 8.694 8.334 0.00 0.00 C +HETATM 140 C MOP 4 17.137 8.632 8.485 0.00 0.00 C +HETATM 141 C MOP 4 17.928 9.808 8.068 0.00 0.00 C +HETATM 142 C MOP 4 17.328 10.960 7.441 0.00 0.00 C +HETATM 143 O MOP 4 18.206 11.956 7.091 0.00 0.00 O +HETATM 144 C MOP 4 17.688 13.091 6.417 0.00 0.00 C +HETATM 145 C MOP 4 15.895 11.021 7.255 0.00 0.00 C +HETATM 146 C MOP 4 15.066 9.906 7.691 0.00 0.00 C +HETATM 147 C MOP 4 17.851 7.476 9.060 0.00 0.00 C +HETATM 148 C MOP 4 17.658 6.103 8.557 0.00 0.00 C +HETATM 149 C MOP 4 18.253 4.958 9.230 0.00 0.00 C +HETATM 150 C MOP 4 19.061 5.150 10.425 0.00 0.00 C +HETATM 151 C MOP 4 19.306 6.496 10.938 0.00 0.00 C +HETATM 152 C MOP 4 18.677 7.636 10.275 0.00 0.00 C +HETATM 153 C MOP 4 20.103 6.741 12.205 0.00 0.00 C +HETATM 154 N MOP 4 19.563 6.137 13.411 0.00 0.00 N +HETATM 155 C MOP 4 21.531 6.203 12.021 0.00 0.00 C +HETATM 156 C MOP 4 13.653 7.020 8.089 0.00 0.00 C +HETATM 157 C MOP 4 12.765 6.013 8.668 0.00 0.00 C +HETATM 158 H MOP 4 14.028 5.972 11.903 0.00 0.00 H +HETATM 159 H MOP 4 15.806 7.247 10.760 0.00 0.00 H +HETATM 160 H MOP 4 18.999 9.795 8.231 0.00 0.00 H +HETATM 161 H MOP 4 18.526 13.740 6.160 0.00 0.00 H +HETATM 162 H MOP 4 17.015 13.657 7.068 0.00 0.00 H +HETATM 163 H MOP 4 17.189 12.804 5.485 0.00 0.00 H +HETATM 164 H MOP 4 15.394 11.920 6.927 0.00 0.00 H +HETATM 165 H MOP 4 13.988 10.029 7.699 0.00 0.00 H +HETATM 166 H MOP 4 16.830 5.914 7.881 0.00 0.00 H +HETATM 167 H MOP 4 17.782 3.991 9.083 0.00 0.00 H +HETATM 168 H MOP 4 19.181 4.309 11.099 0.00 0.00 H +HETATM 169 H MOP 4 18.578 8.556 10.843 0.00 0.00 H +HETATM 170 H MOP 4 20.219 7.822 12.361 0.00 0.00 H +HETATM 171 H MOP 4 19.393 5.141 13.332 0.00 0.00 H +HETATM 172 H MOP 4 21.553 5.114 11.899 0.00 0.00 H +HETATM 173 H MOP 4 22.156 6.451 12.887 0.00 0.00 H +HETATM 174 H MOP 4 22.005 6.647 11.137 0.00 0.00 H +HETATM 175 H MOP 4 13.570 7.227 7.032 0.00 0.00 H +HETATM 176 H MOP 4 12.027 5.515 8.048 0.00 0.00 H +TER 177 MOP 4 +HETATM 178 C CAP 5 -2.992 -7.095 1.267 0.00 0.00 C +HETATM 179 O CAP 5 -2.533 -5.772 1.041 0.00 0.00 O +HETATM 180 H CAP 5 -3.985 -7.091 1.730 0.00 0.00 H +HETATM 181 H CAP 5 -2.302 -7.575 1.967 0.00 0.00 H +HETATM 182 H CAP 5 -2.993 -7.685 0.344 0.00 0.00 H +HETATM 183 C CAP 6 17.248 10.182 14.189 0.00 0.00 C +HETATM 184 C CAP 6 16.951 8.671 14.215 0.00 0.00 C +HETATM 185 C CAP 6 16.368 8.328 15.592 0.00 0.00 C +HETATM 186 C CAP 6 15.925 8.406 13.121 0.00 0.00 C +HETATM 187 O CAP 6 18.227 8.059 13.919 0.00 0.00 O +HETATM 188 C CAP 6 18.375 6.691 13.949 0.00 0.00 C +HETATM 189 O CAP 6 17.699 5.777 14.467 0.00 0.00 O +HETATM 190 H CAP 6 16.344 10.777 14.358 0.00 0.00 H +HETATM 191 H CAP 6 17.988 10.448 14.952 0.00 0.00 H +HETATM 192 H CAP 6 17.675 10.478 13.223 0.00 0.00 H +HETATM 193 H CAP 6 17.133 8.421 16.376 0.00 0.00 H +HETATM 194 H CAP 6 15.976 7.308 15.634 0.00 0.00 H +HETATM 195 H CAP 6 15.530 8.987 15.839 0.00 0.00 H +HETATM 196 H CAP 6 16.321 8.731 12.155 0.00 0.00 H +HETATM 197 H CAP 6 15.687 7.340 13.053 0.00 0.00 H +HETATM 198 H CAP 6 14.988 8.946 13.298 0.00 0.00 H +END diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_charges.sdf b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_charges.sdf new file mode 100644 index 00000000..905af82d --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_charges.sdf @@ -0,0 +1,414 @@ +mop_tetramer.pdb + -OEChem-09172412093D + +197208 0 1 0 0 0 0 0999 V2000 + -3.3270 -5.0450 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3040 -5.3910 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9550 -3.6020 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8570 -3.0460 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5190 -1.6270 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2170 -0.6520 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8890 0.7920 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5060 1.3240 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2870 2.7820 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3730 3.7050 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0230 5.0310 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0260 5.9820 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7190 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a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.gro b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.gro new file mode 100644 index 00000000..17b19299 --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.gro @@ -0,0 +1,200 @@ +Generated by Interchange +197 + 1MOP C1 1 -0.333 -0.505 0.017 + 1MOP O2 2 -0.430 -0.539 -0.055 + 1MOP C3 3 -0.296 -0.360 0.012 + 1MOP C4 4 -0.186 -0.305 0.096 + 1MOP C5 5 -0.152 -0.163 0.098 + 1MOP C6 6 -0.222 -0.065 0.012 + 1MOP C7 7 -0.189 0.079 0.010 + 1MOP C8 8 -0.051 0.132 -0.017 + 1MOP C9 9 -0.029 0.278 -0.005 + 1MOP C10 10 -0.137 0.371 0.019 + 1MOP O11 11 -0.102 0.503 0.020 + 1MOP C12 12 -0.203 0.598 0.051 + 1MOP C13 13 -0.272 0.321 0.037 + 1MOP C14 14 -0.297 0.178 0.033 + 1MOP C15 15 0.064 0.047 -0.054 + 1MOP C16 16 0.059 -0.042 -0.172 + 1MOP C17 17 0.171 -0.129 -0.205 + 1MOP C18 18 0.291 -0.129 -0.122 + 1MOP C19 19 0.298 -0.044 -0.003 + 1MOP C20 20 0.184 0.042 0.030 + 1MOP C21 21 0.411 -0.059 0.098 + 1MOP N22 22 0.427 -0.195 0.151 + 1MOP C23 23 0.543 -0.018 0.031 + 1MOP C24 24 -0.325 -0.121 -0.077 + 1MOP C25 25 -0.359 -0.262 -0.078 + 1MOP H26 26 -0.120 -0.373 0.148 + 1MOP H27 27 -0.064 -0.133 0.155 + 1MOP H28 28 0.072 0.316 -0.014 + 1MOP H29 29 -0.156 0.697 0.052 + 1MOP H30 30 -0.245 0.580 0.150 + 1MOP H31 31 -0.281 0.599 -0.026 + 1MOP H32 32 -0.354 0.386 0.064 + 1MOP H33 33 -0.396 0.141 0.056 + 1MOP H34 34 -0.037 -0.063 -0.218 + 1MOP H35 35 0.149 -0.220 -0.260 + 1MOP H36 36 0.353 -0.217 -0.125 + 1MOP H37 37 0.180 0.084 0.130 + 1MOP H38 38 0.396 0.012 0.181 + 1MOP H39 39 0.425 -0.262 0.075 + 1MOP H40 40 0.573 -0.088 -0.048 + 1MOP H41 41 0.624 -0.014 0.105 + 1MOP H42 42 0.535 0.082 -0.014 + 1MOP H43 43 -0.370 -0.056 -0.151 + 1MOP H44 44 -0.428 -0.300 -0.153 + 2MOP C45 45 0.322 -0.237 0.237 + 2MOP O46 46 0.268 -0.344 0.202 + 2MOP C47 47 0.313 -0.200 0.379 + 2MOP C48 48 0.425 -0.137 0.452 + 2MOP C49 49 0.422 -0.115 0.596 + 2MOP C50 50 0.303 -0.145 0.677 + 2MOP C51 51 0.299 -0.122 0.823 + 2MOP C52 52 0.330 0.012 0.885 + 2MOP C53 53 0.339 0.020 1.032 + 2MOP C54 54 0.305 -0.092 1.117 + 2MOP O55 55 0.310 -0.067 1.252 + 2MOP C56 56 0.287 -0.175 1.341 + 2MOP C57 57 0.267 -0.219 1.059 + 2MOP C58 58 0.265 -0.234 0.914 + 2MOP C59 59 0.354 0.134 0.806 + 2MOP C60 60 0.255 0.184 0.708 + 2MOP C61 61 0.283 0.300 0.625 + 2MOP C62 62 0.409 0.370 0.638 + 2MOP C63 63 0.511 0.323 0.732 + 2MOP C64 64 0.483 0.205 0.813 + 2MOP C65 65 0.653 0.380 0.731 + 2MOP N66 66 0.720 0.375 0.601 + 2MOP C67 67 0.647 0.528 0.775 + 2MOP C68 68 0.187 -0.197 0.603 + 2MOP C69 69 0.190 -0.221 0.460 + 2MOP H70 70 0.512 -0.104 0.396 + 2MOP H71 71 0.509 -0.067 0.640 + 2MOP H72 72 0.371 0.113 1.077 + 2MOP H73 73 0.300 -0.138 1.443 + 2MOP H74 74 0.360 -0.255 1.325 + 2MOP H75 75 0.185 -0.212 1.331 + 2MOP H76 76 0.248 -0.307 1.118 + 2MOP H77 77 0.251 -0.332 0.871 + 2MOP H78 78 0.175 0.118 0.677 + 2MOP H79 79 0.233 0.305 0.529 + 2MOP H80 80 0.443 0.428 0.552 + 2MOP H81 81 0.567 0.154 0.859 + 2MOP H82 82 0.713 0.329 0.807 + 2MOP H83 83 0.657 0.409 0.529 + 2MOP H84 84 0.596 0.590 0.701 + 2MOP H85 85 0.747 0.568 0.790 + 2MOP H86 86 0.592 0.538 0.870 + 2MOP H87 87 0.094 -0.214 0.656 + 2MOP H88 88 0.103 -0.258 0.408 + 3MOP C89 89 0.754 0.244 0.558 + 3MOP O90 90 0.709 0.216 0.445 + 3MOP C91 91 0.875 0.173 0.603 + 3MOP C92 92 0.984 0.240 0.676 + 3MOP C93 93 1.110 0.174 0.705 + 3MOP C94 94 1.134 0.032 0.672 + 3MOP C95 95 1.261 -0.036 0.704 + 3MOP C96 96 1.318 -0.041 0.844 + 3MOP C97 97 1.453 -0.097 0.862 + 3MOP C98 98 1.525 -0.159 0.753 + 3MOP O99 99 1.648 -0.212 0.787 + 3MOP C100 100 1.724 -0.274 0.685 + 3MOP C101 101 1.468 -0.164 0.621 + 3MOP C102 102 1.338 -0.104 0.597 + 3MOP C103 103 1.246 0.011 0.962 + 3MOP C104 104 1.112 -0.037 0.998 + 3MOP C105 105 1.039 0.020 1.111 + 3MOP C106 106 1.098 0.127 1.190 + 3MOP C107 107 1.231 0.179 1.154 + 3MOP C108 108 1.302 0.122 1.041 + 3MOP C109 109 1.286 0.305 1.219 + 3MOP N110 110 1.199 0.424 1.207 + 3MOP C111 111 1.308 0.278 1.369 + 3MOP C112 112 1.021 -0.039 0.610 + 3MOP C113 113 0.896 0.028 0.578 + 3MOP H114 114 0.968 0.341 0.711 + 3MOP H115 115 1.184 0.230 0.761 + 3MOP H116 116 1.499 -0.091 0.960 + 3MOP H117 117 1.817 -0.309 0.730 + 3MOP H118 118 1.750 -0.202 0.606 + 3MOP H119 119 1.671 -0.361 0.644 + 3MOP H120 120 1.521 -0.204 0.536 + 3MOP H121 121 1.299 -0.098 0.496 + 3MOP H122 122 1.054 -0.092 0.925 + 3MOP H123 123 0.930 0.015 1.107 + 3MOP H124 124 1.031 0.192 1.244 + 3MOP H125 125 1.384 0.179 0.998 + 3MOP H126 126 1.385 0.328 1.178 + 3MOP H127 127 1.106 0.399 1.235 + 3MOP H128 128 1.214 0.264 1.423 + 3MOP H129 129 1.362 0.361 1.416 + 3MOP H130 130 1.368 0.188 1.384 + 3MOP H131 131 1.028 -0.145 0.591 + 3MOP H132 132 0.814 -0.027 0.533 + 4MOP C133 133 1.185 0.474 1.075 + 4MOP O134 134 1.065 0.484 1.040 + 4MOP C135 135 1.281 0.563 1.010 + 4MOP C136 136 1.391 0.624 1.086 + 4MOP C137 137 1.486 0.714 1.025 + 4MOP C138 138 1.472 0.766 0.889 + 4MOP C139 139 1.563 0.869 0.833 + 4MOP C140 140 1.714 0.863 0.848 + 4MOP C141 141 1.793 0.981 0.807 + 4MOP C142 142 1.733 1.096 0.744 + 4MOP O143 143 1.821 1.196 0.709 + 4MOP C144 144 1.769 1.309 0.642 + 4MOP C145 145 1.590 1.102 0.726 + 4MOP C146 146 1.507 0.991 0.769 + 4MOP C147 147 1.785 0.748 0.906 + 4MOP C148 148 1.766 0.610 0.856 + 4MOP C149 149 1.825 0.496 0.923 + 4MOP C150 150 1.906 0.515 1.043 + 4MOP C151 151 1.931 0.650 1.094 + 4MOP C152 152 1.868 0.764 1.028 + 4MOP C153 153 2.010 0.674 1.221 + 4MOP N154 154 1.956 0.614 1.341 + 4MOP C155 155 2.153 0.620 1.202 + 4MOP C156 156 1.365 0.702 0.809 + 4MOP C157 157 1.277 0.601 0.867 + 4MOP H158 158 1.403 0.597 1.190 + 4MOP H159 159 1.581 0.725 1.076 + 4MOP H160 160 1.900 0.980 0.823 + 4MOP H161 161 1.853 1.374 0.616 + 4MOP H162 162 1.702 1.366 0.707 + 4MOP H163 163 1.719 1.280 0.549 + 4MOP H164 164 1.539 1.192 0.693 + 4MOP H165 165 1.399 1.003 0.770 + 4MOP H166 166 1.683 0.591 0.788 + 4MOP H167 167 1.778 0.399 0.908 + 4MOP H168 168 1.918 0.431 1.110 + 4MOP H169 169 1.858 0.856 1.084 + 4MOP H170 170 2.022 0.782 1.236 + 4MOP H171 171 1.939 0.514 1.333 + 4MOP H172 172 2.155 0.511 1.190 + 4MOP H173 173 2.216 0.645 1.289 + 4MOP H174 174 2.200 0.665 1.114 + 4MOP H175 175 1.357 0.723 0.703 + 4MOP H176 176 1.203 0.552 0.805 + 5CAP C177 177 -0.299 -0.710 0.127 + 5CAP O178 178 -0.253 -0.577 0.104 + 5CAP H179 179 -0.398 -0.709 0.173 + 5CAP H180 180 -0.230 -0.758 0.197 + 5CAP H181 181 -0.299 -0.768 0.034 + 6CAP C182 182 1.725 1.018 1.419 + 6CAP C183 183 1.695 0.867 1.422 + 6CAP C184 184 1.637 0.833 1.559 + 6CAP C185 185 1.593 0.841 1.312 + 6CAP O186 186 1.823 0.806 1.392 + 6CAP C187 187 1.838 0.669 1.395 + 6CAP O188 188 1.770 0.578 1.447 + 6CAP H189 189 1.634 1.078 1.436 + 6CAP H190 190 1.799 1.045 1.495 + 6CAP H191 191 1.768 1.048 1.322 + 6CAP H192 192 1.713 0.842 1.638 + 6CAP H193 193 1.598 0.731 1.563 + 6CAP H194 194 1.553 0.899 1.584 + 6CAP H195 195 1.632 0.873 1.216 + 6CAP H196 196 1.569 0.734 1.305 + 6CAP H197 197 1.499 0.895 1.330 + 5.0000000 5.0000000 5.0000000 diff --git a/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.top b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.top new file mode 100644 index 00000000..960c36fa --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/41eda33a717f50588440a0219cbccd23/molecule/mop_tetramer_openff-2.0.0.top @@ -0,0 +1,2249 @@ +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 2 yes 0.500000 0.833333 + +[ atomtypes ] +;type, bondingtype, atomic_number, mass, charge, ptype, sigma, epsilon +mop_tetramer.pdb_0 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +mop_tetramer.pdb_1 8 15.99943 0.0000000000000000 A 0.3039812205065809 0.8795023257036865 +mop_tetramer.pdb_2 6 12.01078 0.0000000000000000 A 0.3480646886945065 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MOP H117 1 0.046069998097 1.007947000000 + 118 mop_tetramer.pdb_117 3 MOP H118 1 0.046069998097 1.007947000000 + 119 mop_tetramer.pdb_118 3 MOP H119 1 0.046069998097 1.007947000000 + 120 mop_tetramer.pdb_119 3 MOP H120 1 0.140819996399 1.007947000000 + 121 mop_tetramer.pdb_120 3 MOP H121 1 0.141240000528 1.007947000000 + 122 mop_tetramer.pdb_121 3 MOP H122 1 0.137549996179 1.007947000000 + 123 mop_tetramer.pdb_122 3 MOP H123 1 0.138060003322 1.007947000000 + 124 mop_tetramer.pdb_123 3 MOP H124 1 0.139559998912 1.007947000000 + 125 mop_tetramer.pdb_124 3 MOP H125 1 0.135480001372 1.007947000000 + 126 mop_tetramer.pdb_125 3 MOP H126 1 0.084779999954 1.007947000000 + 127 mop_tetramer.pdb_126 3 MOP H127 1 0.309929996532 1.007947000000 + 128 mop_tetramer.pdb_127 3 MOP H128 1 0.046179998469 1.007947000000 + 129 mop_tetramer.pdb_128 3 MOP H129 1 0.046179998469 1.007947000000 + 130 mop_tetramer.pdb_129 3 MOP H130 1 0.046179998469 1.007947000000 + 131 mop_tetramer.pdb_130 3 MOP H131 1 0.139369994205 1.007947000000 + 132 mop_tetramer.pdb_131 3 MOP H132 1 0.142780005735 1.007947000000 + 133 mop_tetramer.pdb_132 4 MOP C133 1 0.674799978536 12.010780000000 + 134 mop_tetramer.pdb_133 4 MOP O134 1 -0.609440028864 15.999430000000 + 135 mop_tetramer.pdb_134 4 MOP C135 1 -0.139180004793 12.010780000000 + 136 mop_tetramer.pdb_135 4 MOP C136 1 -0.092450000542 12.010780000000 + 137 mop_tetramer.pdb_136 4 MOP C137 1 -0.128000006276 12.010780000000 + 138 mop_tetramer.pdb_137 4 MOP C138 1 -0.005650000378 12.010780000000 + 139 mop_tetramer.pdb_138 4 MOP C139 1 -0.078340001601 12.010780000000 + 140 mop_tetramer.pdb_139 4 MOP C140 1 0.008179999691 12.010780000000 + 141 mop_tetramer.pdb_140 4 MOP C141 1 -0.147139996487 12.010780000000 + 142 mop_tetramer.pdb_141 4 MOP C142 1 0.128790005845 12.010780000000 + 143 mop_tetramer.pdb_142 4 MOP O143 1 -0.325960010487 15.999430000000 + 144 mop_tetramer.pdb_143 4 MOP C144 1 0.112860001427 12.010780000000 + 145 mop_tetramer.pdb_144 4 MOP C145 1 -0.202140003639 12.010780000000 + 146 mop_tetramer.pdb_145 4 MOP C146 1 -0.083439998525 12.010780000000 + 147 mop_tetramer.pdb_146 4 MOP C147 1 -0.044980000901 12.010780000000 + 148 mop_tetramer.pdb_147 4 MOP C148 1 -0.108110003370 12.010780000000 + 149 mop_tetramer.pdb_148 4 MOP C149 1 -0.135409996110 12.010780000000 + 150 mop_tetramer.pdb_149 4 MOP C150 1 -0.101049997109 12.010780000000 + 151 mop_tetramer.pdb_150 4 MOP C151 1 -0.112199999589 12.010780000000 + 152 mop_tetramer.pdb_151 4 MOP C152 1 -0.099840000468 12.010780000000 + 153 mop_tetramer.pdb_152 4 MOP C153 1 0.162430003089 12.010780000000 + 154 mop_tetramer.pdb_153 4 MOP N154 1 -0.556460023123 14.006720000000 + 155 mop_tetramer.pdb_154 4 MOP C155 1 -0.104039997059 12.010780000000 + 156 mop_tetramer.pdb_155 4 MOP C156 1 -0.128000006276 12.010780000000 + 157 mop_tetramer.pdb_156 4 MOP C157 1 -0.092450000542 12.010780000000 + 158 mop_tetramer.pdb_157 4 MOP H158 1 0.146270006698 1.007947000000 + 159 mop_tetramer.pdb_158 4 MOP H159 1 0.140059992474 1.007947000000 + 160 mop_tetramer.pdb_159 4 MOP H160 1 0.157370000881 1.007947000000 + 161 mop_tetramer.pdb_160 4 MOP H161 1 0.045960001451 1.007947000000 + 162 mop_tetramer.pdb_161 4 MOP H162 1 0.045960001451 1.007947000000 + 163 mop_tetramer.pdb_162 4 MOP H163 1 0.045960001451 1.007947000000 + 164 mop_tetramer.pdb_163 4 MOP H164 1 0.141990005773 1.007947000000 + 165 mop_tetramer.pdb_164 4 MOP H165 1 0.142240002555 1.007947000000 + 166 mop_tetramer.pdb_165 4 MOP H166 1 0.134470000666 1.007947000000 + 167 mop_tetramer.pdb_166 4 MOP H167 1 0.132420003217 1.007947000000 + 168 mop_tetramer.pdb_167 4 MOP H168 1 0.143010005158 1.007947000000 + 169 mop_tetramer.pdb_168 4 MOP H169 1 0.133359998268 1.007947000000 + 170 mop_tetramer.pdb_169 4 MOP H170 1 0.086429998082 1.007947000000 + 171 mop_tetramer.pdb_170 4 MOP H171 1 0.324490010542 1.007947000000 + 172 mop_tetramer.pdb_171 4 MOP H172 1 0.047350000393 1.007947000000 + 173 mop_tetramer.pdb_172 4 MOP H173 1 0.047350000393 1.007947000000 + 174 mop_tetramer.pdb_173 4 MOP H174 1 0.047350000393 1.007947000000 + 175 mop_tetramer.pdb_174 4 MOP H175 1 0.140059992474 1.007947000000 + 176 mop_tetramer.pdb_175 4 MOP H176 1 0.146270006698 1.007947000000 + 177 mop_tetramer.pdb_176 5 CAP C177 1 0.124250002009 12.010780000000 + 178 mop_tetramer.pdb_177 5 CAP O178 1 -0.428999990422 15.999430000000 + 179 mop_tetramer.pdb_178 5 CAP H179 1 0.051029998612 1.007947000000 + 180 mop_tetramer.pdb_179 5 CAP H180 1 0.051029998612 1.007947000000 + 181 mop_tetramer.pdb_180 5 CAP H181 1 0.051029998612 1.007947000000 + 182 mop_tetramer.pdb_181 6 CAP C182 1 -0.115350000757 12.010780000000 + 183 mop_tetramer.pdb_182 6 CAP C183 1 0.189099997085 12.010780000000 + 184 mop_tetramer.pdb_183 6 CAP C184 1 -0.115350000757 12.010780000000 + 185 mop_tetramer.pdb_184 6 CAP C185 1 -0.115350000757 12.010780000000 + 186 mop_tetramer.pdb_185 6 CAP O186 1 -0.449759990174 15.999430000000 + 187 mop_tetramer.pdb_186 6 CAP C187 1 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1.534133333333 2 + 20 19 37 15 4 180.000000000000 1.534133333333 2 + 97 116 96 98 4 180.000000000000 1.534133333333 2 + 57 54 58 76 4 180.000000000000 1.534133333333 2 + 61 62 79 60 4 180.000000000000 1.534133333333 2 + 95 96 102 94 4 180.000000000000 1.534133333333 2 + 187 154 186 188 4 180.000000000000 14.644000000000 2 + 49 71 48 50 4 180.000000000000 1.534133333333 2 + 64 63 81 59 4 180.000000000000 1.534133333333 2 + 148 147 149 166 4 180.000000000000 1.534133333333 2 + 60 61 78 59 4 180.000000000000 1.534133333333 2 + 3 1 4 25 4 180.000000000000 1.534133333333 2 + 49 50 71 48 4 180.000000000000 1.534133333333 2 + 15 20 8 16 4 180.000000000000 1.534133333333 2 + 93 94 115 92 4 180.000000000000 1.534133333333 2 + 95 94 96 102 4 180.000000000000 1.534133333333 2 + +[ settles ] +;i funct dOH dHH + + +[ exclusions ] +;ai aj + + +[ system ] +;name +FOO + +[ molecules ] +;name number +mop_tetramer.pdb 1 + diff --git a/terphenyl_simulations/data/topology_manager/top_manager.pkl b/terphenyl_simulations/data/topology_manager/top_manager.pkl index f62d8c0c..9b5bb816 100644 Binary files a/terphenyl_simulations/data/topology_manager/top_manager.pkl and b/terphenyl_simulations/data/topology_manager/top_manager.pkl differ